smiles,logP,qed,SAS
"CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1
",5.0506,0.702012232801,2.0840945720726807
"C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1
",3.1137,0.928975488089,3.4320038192747795
"N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1
",4.96778,0.599681738168,2.4706326078252
"CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1
",4.00022,0.690944353014,2.8227533111709646
"N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2
",3.60956,0.7890271545540001,4.035182138302743
"CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br
",2.6374,0.824368801371,5.091437549913934
"COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O
",0.9978,0.327296942917,2.8523163989668188
"O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1
",2.3347,0.6876120611859999,2.627857491802141
"Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N
",4.2813,0.483078613889,3.073935310669482
"C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+]
",0.8801,0.8350242768889999,3.947933469646377
"CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1
",5.8075800000000015,0.533054502614,3.1732023342288147
"Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1
",3.41742,0.645397634811,2.692305637306095
"O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1
",2.3794,0.873135845828,2.7331997723158103
"Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C
",3.61572,0.7978038350550001,3.3503522834969197
"CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1
",1.8118,0.787345956039,3.0775671757676357
"CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
",0.613,0.525052380159,3.1125333770559696
"Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
",4.22504,0.577048775827,2.4290374060065134
"CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1
",2.1622,0.800069612705,2.037915156931195
"Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C
",3.39202,0.329473892012,2.6221777066092478
"CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1
",3.8036,0.788499104818,2.9404693666843014
"CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F
",2.2362,0.8254878080220001,3.878253819274778
"Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2
",3.81104,0.691789680398,2.545686177141297
"O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1
",1.419,0.658574943009,3.1943522106224136
"O=c1n(CCO)c2ccccc2n1CCO
",-0.2124,0.7765984687690001,2.1086346291944853
"COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1
",3.09442,0.7104289086300001,2.30881719313029
"Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C
",2.69566,0.909748572395,2.595621196728107
"CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1
",1.4169,0.751938376416,2.9068065652230364
"CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O
",4.5958,0.663239457023,3.1983612450235803
"N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12
",3.26928,0.919377068947,3.9186021755539393
"Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12
",1.79382,0.934718058892,3.449086114198873
"CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1
",3.36334,0.64765252107,2.23947196482918
"CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1
",3.4512,0.819556620415,3.350933313893432
"C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
",3.7738,0.62222414602,2.2578478658596044
"CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1
",3.55962,0.676122711054,2.398371955217087
"CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1
",1.3099,0.810674072532,3.8898396808771496
"Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1
",2.9175,0.878348029523,2.458668204502434
"O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
",3.7472,0.773968195441,2.9338674926844224
"CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C
",0.6611199999999999,0.820213964575,4.5919783731363575
"O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O
",1.8531,0.773066837821,2.1587800643161543
"CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
",2.4523,0.7993128200730001,2.276808227461629
"O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
",4.6566,0.32317117146,2.399710276167351
"O=C(CCCO)Nc1ccc(F)cc1F
",1.6758,0.8088101174779999,1.7280306797795273
"NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1
",2.9994,0.805668066284,2.4591139224806167
"COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1
",2.1810400000000003,0.917216910918,1.9120490371496803
"CC(=O)c1c(O)cccc1COc1ccccc1
",3.1738,0.825498390511,1.810419950878794
"CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1
",4.0031,0.603371327782,3.0015702167223264
"COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)c[nH+]1)C(F)(F)F
",3.1901,0.515070001613,3.788624607046106
"Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C
",4.31024,0.524623808578,2.5228512463075496
"Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1
",3.55504,0.880927541311,3.1663215911580678
"CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1
",0.9869,0.905427325234,3.1003880970800277
"COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C
",5.1694,0.60464048334,2.3940342695303283
"COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1
",4.2683,0.731482566718,2.121840891631784
"O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1
",3.3055,0.718284169172,2.6889268639203667
"C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1
",3.92,0.558887789526,2.616748866138005
"C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
",2.60002,0.749990615945,3.0798572669701163
"O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nncs1
",2.2271,0.397216718992,2.4651558809130965
"CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O
",3.5051,0.857208289245,2.310321049494448
"COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1
",3.8916,0.6056206254300001,2.0069798079918666
"Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1
",4.3967,0.459245476419,2.477264126417527
"COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2
",3.3865,0.763182586589,2.8638823632036914
"CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1
",3.15912,0.905928017632,3.0063794160917547
"CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1
",-1.7138,0.582060686386,4.9887469729908585
"O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1
",2.6592,0.38261650346,2.1188063487686755
"CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O
",-1.4271,0.716650076078,3.859960222372005
"C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1
",4.5236,0.501178083184,2.7454974538100116
"CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O
",-1.7608,0.441573893526,4.085910843954972
"Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1
",2.1097200000000003,0.717526247535,3.930487866443922
"Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1
",3.49336,0.751491742948,3.7457349091026906
"C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1
",2.6097,0.89693684669,3.296797873914346
"COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl
",2.9941,0.8106405219380001,2.343666740641602
"COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1
",4.24262,0.334645107313,2.5187872700359626
"COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1
",4.94642,0.729271417168,2.596966695095043
"C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+]
",2.4116,0.872582240167,4.0541989433962415
"C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C
",1.895,0.822746694933,3.315049652759916
"COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1
",3.1302,0.666729068135,2.110015384914945
"O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1
",-1.7369,0.645282287439,4.149956161652306
"COCC[C@H](C)C(=O)N[C@@H](C)COC
",0.8101,0.676564526326,2.936499204493167
"Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
",1.64362,0.851286712177,2.8988038970606933
"C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1
",-1.6108,0.576685415767,5.948811613079501
"CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1
",0.25058,0.579668574681,3.623964813315296
"CCOc1ncnc(S(=O)(=O)CC)c1N
",0.2511,0.7642182058920001,2.7919688880346865
"CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1
",5.0413,0.642431970663,2.4643846540591543
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",4.4257,0.450695310807,2.5862446831190984
"CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1
",4.4077,0.8370705890960001,2.5887992385753837
"Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1
",2.37584,0.7390813458550001,2.906325257397849
"CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1
",3.1684,0.787717875033,2.4218332632322688
"CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1
",3.6096,0.747260890037,2.0225706537048254
"Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1F
",0.97822,0.819948370952,3.817035624834524
"C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1
",4.6779,0.475726971082,2.949809506130162
"CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-]
",-0.2316,0.6876210109469999,3.3599617967861013
"CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1
",2.00942,0.6847982187880001,2.9673043600102766
"C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1
",4.3596,0.716369015027,2.731354336401104
"COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1
",2.6233,0.841265298169,3.536271418446864
"N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1
",2.67138,0.917283254473,2.194072020447594
"COC1CC[NH+](CCNc2nccn(C)c2=O)CC1
",-1.1141,0.747303850253,3.968277148652722
"C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl
",4.4769,0.419976941352,2.20400448946366
"Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
",2.57252,0.680287857985,2.075582081970632
"O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O
",0.1271,0.159707353629,2.70393268925808
"Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2
",1.93192,0.675384645222,2.84526062667932
"CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1
",4.6263,0.6265585492769999,2.085945711059868
"COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC
",4.6231,0.661591299118,3.6333804027770085
"CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1
",2.1995,0.7405086297779999,2.3309583531570706
"O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12
",4.7471,0.367228561855,2.418070111511957
"CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1
",4.0652,0.661483078099,3.0874100517384004
"Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1
",3.54042,0.744714108682,2.8608215212899117
"CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1
",1.6908,0.645769882849,2.596313654145714
"CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1
",0.1005,0.707767716171,4.106739122556262
"Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O
",3.17722,0.8165930852750001,3.8319337664851916
"CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
",2.4354,0.772831169205,3.421216009954218
"C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-]
",0.2615,0.73266703389,3.2786204199881963
"CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1
",3.0432,0.783751648757,3.5271606096186625
"CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1
",1.64112,0.86081466371,4.052006376218158
"O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1
",3.721,0.7946913386869999,4.110498695024469
"CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1C
",3.83082,0.625191236069,2.147468340324643
"Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2
",4.16022,0.520607325866,3.16993784636312
"CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1
",2.4946,0.816205452369,2.3614725314845906
"Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1
",2.99092,0.931306706697,2.9173523430651187
"O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1
",2.5509,0.8160144198989999,2.3626210585493315
"CCOc1cccc(NC(=O)CCc2ccc(N)cc2)c1
",3.2388,0.7876469123459999,1.6585520819706314
"COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC
",3.5179,0.70901292722,2.0398854343417376
"CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1
",2.7948,0.730904619958,3.6656014977393467
"CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
",3.0074,0.7321772116609999,3.620229776205405
"Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1
",3.26402,0.58165899991,2.4269982111077386
"N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1
",0.6644800000000001,0.899339408544,3.868739991599667
"O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1
",1.3664,0.8056008937010001,2.6594297490576424
"COc1cccc(COc2ccc(OC)cc2CCl)c1
",4.0216,0.725739701777,1.7747886698853639
"CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1
",3.25054,0.843359168866,2.5712750554316544
"CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O
",3.3846199999999995,0.7174040059739999,2.6027856843371784
"CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1
",1.4206,0.670538041677,2.4905308106072996
"COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1
",4.172,0.6392706496980001,1.9967132689143727
"O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1
",3.9674,0.8225512208210001,3.454757993899189
"C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1
",2.376,0.839031406077,3.3937055304603563
"Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](C)C2)C(C)C)c1
",3.00792,0.918305854719,2.6372812904977607
"COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1
",3.6978,0.618511644336,2.696096888288817
"Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1
",1.15062,0.8876086519419999,3.3100109328180287
"CC(=O)Nc1nc2ccc(NC(=O)NCc3ccccc3)cc2s1
",3.5764,0.662075821299,1.8780187571672755
"C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
",3.7344,0.542446475661,2.6830887096954843
"CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1
",2.1790000000000003,0.8554081519560001,2.9658739270395404
"COc1ccc(F)cc1C(=O)Nc1nccs1
",2.5431,0.911192738757,1.865948312609788
"CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1
",3.1253,0.8009812455609999,3.0274241456683395
"Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1
",4.25724,0.369017613332,2.1183055809397526
"CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1
",2.7306,0.7806285635369999,4.0442834910196765
"COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1
",2.447,0.7990748303440001,3.4582728451976816
"CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
",3.36,0.823101572856,2.673980630154132
"CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1
",3.9602,0.779269837941,2.052870785010219
"Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1
",2.04192,0.897040869424,2.3886366127255965
"C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1
",3.5823,0.757525043045,2.7698667986394714
"CCOC[C@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4s3)o2)C1
",2.9976,0.740130387788,4.186773826234576
"CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
",3.1017,0.72760148517,2.964957170409201
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
",0.12132,0.473266997774,3.9944283730300674
"CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1
",2.681,0.6852256065860001,2.8548050365992315
"O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1
",3.3035,0.86380775987,2.1544921946130504
"COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
",3.6393,0.852565842501,2.552227384019078
"C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1
",4.0377800000000015,0.734387437105,4.221271489337696
"O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1
",4.3371,0.725853331427,2.9715864125405838
"CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1
",0.85362,0.850648366707,4.214481257391943
"O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1
",4.1396,0.86883167301,2.1765408966060136
"C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)[C@@H]1C
",2.2262,0.832942644507,3.5973139422713416
"COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1
",3.7357,0.662921755779,3.2708600763267714
"COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1
",4.4765,0.745687947907,2.385578661200885
"CCN1CCC(=NNC(=O)c2ccccc2)CC1
",1.8881,0.8316045550069999,2.039718680429786
"CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1
",2.4136,0.820134552689,4.05715998991737
"Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1
",4.43314,0.378783851818,3.2947967072781847
"CCc1ncc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1
",3.89444,0.634052109306,2.657179312865757
"c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1
",3.5508,0.540120423267,2.159337097388549
"Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C
",0.8916200000000001,0.849548171797,4.051689129028328
"CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C
",-0.3379,0.696737142825,2.656179384989548
"O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12
",4.7794,0.516952569793,1.852203793001008
"Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S
",3.16782,0.26928944727,3.0011222712416554
"COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O
",2.5719,0.755728173443,2.7181561546296567
"COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC
",3.8373,0.635303050969,2.185108716566962
"C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1
",2.4796,0.492476858019,3.2788404195949687
"Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1
",4.06852,0.82370915523,2.234676275554284
"COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O
",4.00332,0.431749639537,2.1772970602457544
"O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1
",2.8198,0.843147306013,2.2796425405244687
"O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(Cc2cccs2)CO1
",4.7164,0.593809277845,2.6343519233764834
"CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1
",2.9071,0.640847266475,3.32425822545796
"Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1
",1.79312,0.826650065747,2.8718939469931066
"Cc1ccc(Cn2ncc3c(N)ncnc32)cc1
",1.76522,0.744928232157,2.06572282244162
"CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1
",2.5773,0.788487273751,2.2664553295912806
"CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C
",3.74382,0.78198150305,2.8676859281244784
"C[C@@H]1CC[C@@H]([NH2+]C2CCC(NS(C)(=O)=O)CC2)c2ccccc21
",2.0488,0.887206747502,4.147964232171473
"CN(C)S(=O)(=O)c1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccccc2)cc1
",3.1896,0.757064308207,2.20013842579473
"CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1
",3.4391,0.812182521804,3.2242336144284516
"C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
",3.2035,0.601939797643,3.3073415353537
"CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1
",1.84522,0.820542360238,4.590596657471066
"Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br
",4.318219999999998,0.457174590029,2.334315772027832
"CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C
",4.4930400000000015,0.435476280388,2.292380203934398
"CC#CCC(=O)C1([NH+](CC)CC)CCCC1
",1.2064,0.702172051834,4.452669104718962
"O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
",3.0271,0.675219616425,2.500728336888498
"O=Cc1ccc(OCc2ccn(-c3cccc(F)c3)n2)cc1
",3.4029,0.6642113495499999,2.124798597571374
"Clc1ccccc1Cn1ccnc1
",2.5848,0.7136186924950001,1.867970519239595
"Cc1[nH]c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c(C)c1C
",1.78916,0.912920757561,2.3442218047385173
"C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCOCC1
",1.8073,0.855043975229,3.207719021952866
"O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21
",2.4344,0.918002779985,2.8984272445437167
"Cc1ccc(-c2cc(NC(=O)C(C)C)c(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1
",3.76034,0.618718991117,2.151516941527264
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C
",0.6926399999999999,0.74437387278,3.2213029083404368
"CCc1ccc(-c2nc(C(=O)N3CCO[C@H](CC)C3)cs2)cc1
",3.6235,0.837509655945,2.642730256480604
"Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1
",2.43424,0.8217039512250001,3.3643912501677384
"CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1
",0.0959,0.7254131164040001,5.186099452446017
"CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1
",3.9523,0.515665340409,2.1320365586415018
"CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1
",3.3861,0.891085647384,2.1831171690178106
"O=C1O[C@H](C(=O)Nc2ccnc3ccnn23)Cc2ccccc21
",1.4495,0.731510788932,2.9684529472226977
"COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1
",1.0654,0.78948590376,3.232175091366954
"O=C(NCCNS(=O)(=O)c1cccc(Cl)c1F)c1cccnc1
",1.5824,0.775125126686,2.1113270325892195
"Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1
",1.59362,0.906335518166,2.4679433815983347
"C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
",1.3297,0.7320361492890001,3.612120014443876
"O=C(N[C@@H](CO)c1ccco1)c1cc(Cl)ccc1OC1CCCC1
",3.7178,0.809840923461,2.7745847043408163
"Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12
",3.84302,0.7433601726960001,2.381573667204604
"CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1
",2.14712,0.838794932463,1.926293267918908
"CCC(CC)[S@](=O)CCC(=O)[O-]
",0.0637,0.612832192332,4.391498230342084
"COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1
",3.8201,0.814100560616,1.991891894292536
"O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
",4.4546,0.6119463632159999,2.174543324088731
"CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
",1.9271,0.929199940883,2.5472284727280474
"COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1
",3.32696,0.645846701396,2.167714220947333
"C[C@H](NC(=O)Cc1ccc[nH]1)C(=O)N1CCCC[C@H]1C
",1.4629,0.883577214196,3.1708323129153646
"CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1
",1.9588,0.802111408858,2.8759756588753462
"C[C@H]([NH2+]Cc1nc(Cc2ccccc2)no1)[C@@H](C)n1cccn1
",1.57,0.7250286825839999,3.937529018888773
"c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1
",0.3465,0.901741624847,3.6398541542447367
"CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
",3.34824,0.6943056199590001,2.227745926161965
"O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1
",-2.2344,0.637859288694,4.83794793452932
"C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
",1.4172,0.903394811691,3.6623936996894
"CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
",1.5536,0.727857679117,3.96099385402492
"CC(C)c1noc(-c2cc[nH+]c(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)c2)n1
",1.9787,0.841583959799,4.096947011804689
"O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1
",2.1199,0.821681596709,2.354917395351457
"C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1
",2.5296,0.8211297565350001,2.8722747372605597
"COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
",2.9006,0.6500247306979999,2.9669964238722186
"Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C
",1.75092,0.8469500852930001,3.085538306870236
"CC(C)C1=CN=N[C@H]1[C@H]1CCC[NH+](C[C@@H](C)Cc2ccc3c(c2)OCO3)C1
",3.2631,0.8217126082639999,5.059660169025172
"COc1cc(CNC(=O)c2occc2Br)ccn1
",2.3757,0.941966069768,2.3871285481638616
"Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
",4.82532,0.543590320984,2.3232680981076648
"O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1
",3.429,0.891943395671,3.4437419933999753
"Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1
",1.86212,0.6805977477940001,3.791473025774513
"O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1
",2.5887,0.5504286903419999,1.9949012361766432
"O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1
",3.5278,0.7726368656679999,2.9641943492456324
"Cc1cc(C)c(NC(=O)c2cc3ccccc3n2C)c(C)c1
",4.35586,0.7165716259550001,1.9778325627353064
"CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
",3.917,0.7010408647849999,2.4556169988257204
"Cc1cc(Br)ccc1CNC(=O)C1CC=CC1
",3.33992,0.835505039313,2.224511774148249
"COc1ccc(CN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2C)cc1
",3.4901,0.7785028958429999,2.1814674598137302
"O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1
",2.0395,0.7940855395540001,2.301103038103731
"CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1
",0.6238,0.8525491944,4.0682124738448975
"Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1
",3.2937199999999995,0.632242372499,1.8177358515612558
"C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-]
",0.4279,0.612613347161,3.818362170694437
"C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CCC[C@@H]1O
",3.0379,0.861574164868,3.042296977124997
"COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1
",2.1875400000000003,0.888182028116,4.335534237550709
"Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F
",3.17822,0.911884826115,2.5657720746624206
"CC(=O)NCCC(=O)N1CCC[C@@H](C)C1
",0.7711,0.76342643389,2.3678320621435383
"COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1
",-0.9494,0.763627782533,2.4414647729738324
"ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl
",3.723,0.666235995203,3.884031358400435
"CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C
",2.60332,0.8760293190039999,2.7513557426801736
"C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1
",0.5656,0.693651043405,3.3037081433565354
"C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1
",5.04648,0.806257774197,2.5171127958162707
"NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1
",2.3869,0.7271756951330001,1.9049178646720293
"Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1
",2.84574,0.807639229122,3.1466466329524434
"Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1CC2
",3.29062,0.745065442292,3.572807958389061
"Cc1cc(C)cc(NC(=O)CC(C)C)c1
",3.28804,0.791924213945,1.7199996572654561
"COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1
",2.0284,0.903688569247,4.271184986383532
"CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O
",-0.5476,0.84490191485,3.9536715152218638
"C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1
",4.1893,0.705974881999,3.3379130978663065
"CCOC(=O)C[C@H](C)CNC(=O)C(=O)N1CCc2ccc(C)cc21
",1.58962,0.66200702499,2.879646364419866
"COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1
",0.8649,0.905961479893,4.0509499731209315
"CCNc1ccc2c(OC)ccc(F)c2n1
",2.8143,0.857525067712,2.0778869368867934
"Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1
",1.2802,0.559110807826,4.299541175286278
"Fc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br
",5.0885,0.566024471588,3.5856742737356377
"COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1
",2.3913,0.740325880626,3.2347031592535647
"Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1
",4.26922,0.676882020174,1.951214697715104
"Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C
",2.25942,0.858036543576,2.9277239867974885
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(Cl)c1C
",3.5899400000000004,0.859556264621,2.42194254724874
"CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1
",1.9361,0.743632092934,2.610463021921481
"C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1
",0.6281,0.8331235036679999,3.5371533527246117
"CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1
",4.5998,0.703204520522,3.500590556285027
"CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12
",1.6277,0.640208900691,3.789982364327197
"Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F
",2.55992,0.897045085147,3.652849071157125
"COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
",2.9308,0.8527236096259999,2.0216193973966132
"CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1
",0.0111,0.604013742228,5.259319814511188
"CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1
",3.10862,0.909867418239,4.528861098303275
"CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1
",0.9965,0.8079386748540001,4.399227846739848
"Cc1ccc(-c2nc(C[NH+]3CCCC[C@H]3c3cccnc3)c(C)o2)s1
",3.72504,0.754297197054,4.300639569898072
"COc1cccc(C2=C[C@H](C(=O)N3CCCCC3)N=N2)c1
",2.883,0.8503248850949999,3.149293727921515
"O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br
",2.3117,0.476109100912,2.3252447310687914
"c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2
",3.9284,0.815534371594,3.173905994234046
"Cc1ccc(NC(=S)NC(C)C)cc1C
",2.99824,0.7444710957940001,1.7934327341885314
"C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1
",2.5981,0.901092756263,2.458359287171149
"CCOc1ccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1
",3.60878,0.651562781426,2.045455354460852
"CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1
",1.4779,0.822812388656,2.291660205666142
"CCCCOc1ccccc1NC(=O)c1scnc1C1CC1
",4.4517,0.734537328733,2.300655225318625
"O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21
",2.4651,0.747021214321,2.4973574918021413
"Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C
",3.35422,0.763445661593,2.787395154461727
"CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12
",3.758,0.605024749428,2.588306381418441
"Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12
",4.62954,0.497208168204,2.4309879292780483
"COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1
",1.2734,0.755977216399,2.8269471208498387
"O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F
",3.7215,0.833617378046,2.4771833571867568
"O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl
",4.4909,0.6076754783789999,3.3482362314749468
"Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.64514,0.817002145671,3.135914573226632
"C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1
",1.1913,0.683511548261,3.5453853864178186
"CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1
",2.4966,0.547991609652,2.7947608901835204
"Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1
",4.34492,0.406267458453,2.5113349385768617
"CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
",3.202,0.7831696964079999,4.247595679540866
"CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O
",1.8809,0.8964899320309999,3.087670662776105
"Cc1ccc(N2CC[C@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)C2=O)cc1
",2.21102,0.7309916831409999,3.175725776611406
"COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC
",3.0463,0.863250380594,1.8826839284843349
"Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]
",1.77692,0.7302420721770001,2.7360803434802
"Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
",3.15242,0.697074269757,2.8020158717474697
"c1cc(C[NH2+]Cc2ccco2)cc(OC2CCCC2)c1
",2.8646,0.871295721356,3.04075271846836
"O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12
",4.8345,0.360487284131,2.549660105734725
"COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
",0.7583,0.846108840713,3.032988861366915
"c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2
",3.7353,0.497444059747,2.5941614732453644
"CN(C(=O)c1ccc(Cl)cc1O)C1CCC(=O)CC1
",2.6293,0.903566347245,2.3286205411576533
"CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
",0.7297,0.874555237367,2.0486427896783628
"Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1
",1.73594,0.8527270948360001,3.1311722385457412
"Cc1cc(N)nc(SCC(=O)NC[C@@H](c2ccccc2)C(C)C)n1
",3.01532,0.589585065358,2.7573857026935333
"Cn1cc(C(N)=O)c(NC(=O)c2ccc3sccc3c2)n1
",1.986,0.778781870192,2.4237932944869267
"COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2
",3.64032,0.67771990514,2.9666751866035352
"CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1
",3.4655,0.915271437389,2.67684258195227
"O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F
",4.6866,0.600855370373,2.6915737542162628
"CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1ccc(OC(C)C)cc1
",2.756,0.7173507408230001,2.4982425957542347
"C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C
",4.6814,0.731644833407,4.432208084675887
"CC[C@H](C)Sc1nncn1-c1ccccc1C
",3.46632,0.758338669946,2.6910013835291458
"COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21
",3.627,0.826629194795,2.0771786467941933
"C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1
",4.8992,0.708710072307,2.137347738998088
"Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
",4.7423199999999985,0.428002896873,2.37672877334642
"Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2
",2.5157,0.818882353103,2.167516605108037
"C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-]
",0.5619,0.768315758044,3.2274848244909715
"NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1
",3.9957,0.26864531534,2.2813098698422625
"CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1
",2.8531,0.615060796624,2.5554864775394783
"C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1
",3.00382,0.460741122557,3.0787800803526717
"CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1
",3.03882,0.665004254525,2.7618474143757616
"CNC(=O)Cc1nc(C[NH+](C)C2CCC(c3ccccc3)CC2)cs1
",2.1727,0.834035486582,3.7274619994036935
"COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12
",4.0277,0.604176877657,2.0942012361766427
"COCCN1[C@@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@H]1C
",-0.7689,0.7276991345370001,4.595486039794257
"CSc1nncn1/N=C\c1cc(Cl)ccc1F
",2.6747,0.633576406128,2.7209079279944017
"CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1
",1.8324,0.635840762415,3.0838684237437137
"C[C@@H](CCO)SCc1ccccc1OC(F)F
",3.2921,0.8032631473549999,2.794523171581518
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1
",2.4535,0.7909368603370001,2.8769825133221385
"COc1ccccc1CNC(=O)COc1ncnc2oc(C)c(C)c12
",2.5434400000000004,0.739991585753,2.346515591539589
"Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F
",2.1774,0.71471905096,3.60609874290311
"O=C(C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1)NC[C@H]1COCCO1
",0.3492,0.7132990039429999,3.8769337911522506
"CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(NC(C)=O)ccc2C)C1
",1.73192,0.739325971664,3.7509121039155726
"Cc1nc2ncnn2c(NCCOC2CCCCCC2)c1C
",2.89244,0.673932516029,2.636526482186758
"C[C@H]1CN(Cc2cnn(-c3ccccc3)n2)C[C@H](C)S1
",2.5931,0.8668894986139999,3.354093235613357
"COc1cc(OC)cc([C@@H](N[C@@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1
",2.8307,0.688975217065,4.077611059466056
"CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1
",0.6386,0.808175276286,4.666611037487011
"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(-n2cc(C)cn2)cc1
",2.59952,0.782326970526,3.079819944998404
"C[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)C1CC1
",4.3835,0.620433953779,2.626933153249848
"O=C([C@H]1CCCN1S(=O)(=O)N1CCCCC1)N1CCSCC1
",0.7569,0.7687816799539999,2.937505548985236
"Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21
",-0.5393,0.69472752238,3.1498612506117087
"COc1ccc(C(=O)N(CC2=CC=C[C@@H]3N=CC=C23)C2CC2)cc1
",3.1754,0.824029325065,3.452897747819076
"CCc1ccc(-c2nc(N)ccc2[N+](=O)[O-])cc1
",2.8014,0.6591637860189999,2.097790195222684
"c1csc([C@@H]2CN(Cc3cnc(C4CCC4)s3)CCO2)c1
",4.0456,0.8188651464390001,3.23226356480066
"O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1
",0.1956,0.588966509617,3.2839823215021786
"Cc1nccn1CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1
",2.39272,0.866428850253,2.6351904065368656
"C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
",4.6255,0.465546247023,3.0827084557791906
"COc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2C)cc1OC
",4.11212,0.460603313688,2.477026817884079
"CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2
",2.7414,0.935938984609,2.2736013114353733
"Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)c(C)s1
",3.65494,0.7120918209999999,3.060452950605864
"O=C(Nc1ccc(Oc2ccc(Cl)nn2)cc1)[C@@H](O)c1ccccc1
",3.5944,0.711944097083,2.5271023840190794
"CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)Nc1cccc(Cl)c1Cl
",4.1782,0.7379727485690001,3.0463565048981986
"Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)c3cccc(C)c3)n2C)cc1
",4.14004,0.550365693894,2.667786199621297
"Cc1noc(C)c1CCCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",1.28654,0.7820500924410001,2.938927218893191
"CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1
",2.3501,0.7571015079699999,3.1928177786806784
"COc1cc(/C=C2\SC([N-]c3cccc(C(=O)[O-])c3)=NC2=O)cc(OC)c1O
",2.4486,0.76728460434,3.624698668923018
"C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br
",3.1178,0.8377187539309999,2.623849920318444
"O=C(CN1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1
",3.0268,0.7757919576700001,2.0384173953514555
"CC[NH+]1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccon3)CC2)C1
",1.9893,0.921901570746,4.599936281492836
"C[C@H]1C[C@H]([NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)CC(C)(C)C1
",0.9402,0.823084126126,5.111098444249652
"CC[C@H](Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
",4.61814,0.367413487736,3.0409107943006024
"COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1
",2.09342,0.666413636776,3.806593519405157
"COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1
",2.87699,0.6486048205439999,2.74473447671012
"Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\[O-])c2cc(C3CC3)n(C(C)(C)C)n2)c1C
",3.24498,0.57080876993,3.31994832443084
"CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)s1
",3.2126,0.637363679045,3.9449123249837315
"COc1ccc(OC)c(S(=O)(=O)n2cc3c(=O)n(C)c(=O)n(C)c3n2)c1
",-0.3121,0.631142580754,2.6057512477054203
"C/[NH+]=C(/NCc1noc(C(C)(C)C)n1)N[C@@H](C)c1ccc(F)cc1F
",1.1521,0.575694147766,3.7655789677294846
"Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Br)cc2)o1
",2.91132,0.7596288517280001,2.4095997742783237
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CC[C@@H](C)[C@H](O)C1
",0.3379,0.760425305523,4.184749685707667
"O=C([O-])[C@H]1CCCCN1C(=O)CSCc1ccccc1
",1.0508,0.824785695936,2.8178026719788125
"Cc1cccc([C@H](O)C[C@@H]2CCCCC[NH2+]2)c1
",1.92452,0.828368323921,4.0312096692231965
"O=C(C1CCCCC1)N1CCN(Cn2cc(Br)cn2)CC1
",2.3276,0.836883606101,2.311671110974414
"Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1
",3.58252,0.718662233822,3.132501567101219
"CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2
",1.3006,0.772202539913,5.0750771702425785
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)ccc21
",0.8217,0.430509876458,2.9620366492981423
"COc1cc(OC)cc([C@@H](NC(=O)N(C)C2CCCCC2)c2nccn2C)c1
",3.5008,0.806423371553,2.9284140235664413
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1
",3.3653,0.410344189957,4.594802100832382
"CCNc1ncc(COc2cccc3ccccc23)s1
",4.3071,0.726552722063,2.0990670339833546
"Cc1noc(C)c1CCCNC(=O)c1c(C)nn(Cc2ccccc2)c1C
",3.51568,0.634646901291,2.2335709011092764
"C[C@H]1CC([NH2+][C@@H](C)c2c[nH]c3cc(F)ccc23)C[C@H](C)O1
",2.8874,0.889642806945,4.334335811814563
"C/C(=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1
",5.7335,0.58349308769,2.296813571050756
"Cc1ccc(NC(=O)C[C@H]2SC([N-]c3ccc(N(C)C)cc3)=NC2=O)c(C)c1
",4.40144,0.779281935887,3.627882213215158
"CO[C@H]1CCCC[C@H]1NC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
",1.2681,0.740120341095,4.043243079008988
"Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1
",-0.14766,0.77239094016,4.0954669308830765
"Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1
",2.59762,0.6791437494050001,4.334279950878832
"COC1CC[NH+](Cn2nc(-c3ccc(C)cc3)n(C)c2=S)CC1
",1.57771,0.8710426326540001,3.6284207197193954
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](OCC2CCCCC2)C1
",0.2078,0.794865506424,4.411583501341485
"Cc1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)s1
",3.80216,0.589916901533,2.5709588200290003
"CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-0.13482,0.726075222975,3.8535013901249817
"Cc1cc(CN2CCN3C(=O)NC[C@@H]3C2)cc(C)c1OC(F)F
",2.11424,0.925736449546,3.1050810650470386
"CCNC(=O)c1cccc(NC(=O)NCCCSC)c1
",2.3109,0.6770942110959999,1.92108859758924
"Cn1c(-c2cccc3ccccc23)nn(CN2CCOCC2)c1=S
",3.0609900000000003,0.678597899588,2.324814562231776
"CCCCCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S
",4.1823,0.435781495788,2.2191215037430645
"N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(Cl)c1
",3.77058,0.802926830483,2.1087565596461246
"CCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(CC)s1
",2.5365,0.871865219511,2.2278532436936924
"CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1
",0.23592,0.880916786852,4.0697818127215
"COCCNC(=O)/C(C#N)=C/c1cccc(O)c1
",1.06178,0.468378753936,2.2131286567611457
"CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccccc1O
",1.729,0.908245275906,2.8569643479288938
"CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1
",2.8058,0.854635207724,2.8845179791779945
"CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21
",3.9167,0.684849729525,2.4269984711986847
"COC(=O)CCCc1nnc(NC(=O)N2CCC[C@@H]3CCC[C@@H]32)s1
",2.8302,0.8181840852310001,3.1647110630332964
"O=C(N[C@H]1CCCC[C@H]1OC1CCCC1)c1ccc([N+](=O)[O-])cc1
",3.595,0.643165798902,2.9133050429664067
"O=C(CCOc1ccccc1)NNC(=O)CC1(O)CCCC1
",1.2981,0.6991617997,2.236204675868075
"C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C
",-1.735,0.557081917218,4.421406893359624
"O=C(CCn1ccccc1=O)NCC1(c2ccccc2)CC1
",2.0864,0.890855879594,2.1689783022417033
"COc1cc(C)c([C@@H](C)NC(=O)CSC2CCCC2)cc1OC
",3.86522,0.794186311011,2.677682747739345
"C=CCNC(=O)Nc1ccc(F)c(NC(=O)OC)c1
",2.3115,0.733370458684,2.072317582577771
"Oc1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1O
",-0.8129,0.433053706174,3.975631514505309
"Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C
",2.2464,0.641868066317,2.4837545532096708
"C[C@@H](C#N)CNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
",4.38718,0.8347256828659999,2.5722472836846286
"Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc([S@@](C)=O)cc1
",3.35992,0.710418626162,2.673271021921481
"CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C
",1.90782,0.870826552747,4.340261159069213
"Cc1ccccc1Oc1cc(Br)ccc1C[NH3+]
",3.29172,0.910068039442,2.534873312609788
"CCc1cccc(CC)c1NC(=O)NC1CC1
",3.0953,0.8122790566179999,1.8968590531989842
"CC[NH+]1CCN(C2(CNC(=O)c3ccccc3Br)CCCCC2)CC1
",2.1022,0.785010855528,3.420207005407412
"CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl
",1.08922,0.781437246206,4.045169652759915
"C/C=C/C=C/C(=O)N1C[C@@H](C(=O)OC)[C@@H](C)C1
",1.3862,0.427604509371,3.575393670315272
"COc1cccc(OC)c1OC1CC[NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)CC1
",3.0465,0.802222809554,4.1694478989423684
"COC(=O)c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)oc1C
",4.44872,0.319586376396,2.452882619500265
"CCOc1ccc2cc(C(=O)NCc3ccccc3)c(=[NH2+])oc2c1
",1.4213,0.753079314971,2.4263605631873433
"O[C@H]1CCN(c2ccnc(N3CCc4[nH]c5ccc(Cl)cc5c4C3)n2)C1
",2.745,0.722794424305,3.067753410585448
"O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1F
",2.9955,0.774916608906,2.6287683139846347
"O=C(CSc1ccc2c(c1)OCCCO2)NC(=O)c1cccs1
",2.9581,0.851820097263,2.293940461837209
"C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1
",0.0617,0.7355170368520001,3.4441071182996077
"Cc1ccc(C)c(NC(=S)NCCc2cccs2)c1
",3.89404,0.807970088875,1.9718412512168264
"CNc1ncc(F)c(-c2cccc(Cl)c2)n1
",2.9778,0.864087474241,2.1459977061175617
"Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2N)cc1
",2.7642,0.501259799046,2.1729523354643963
"CCN(CC)C(=O)c1ccccc1OC(C)=O
",2.0939,0.595178867259,1.8083812975596203
"Cc1ccc(-c2nc(-c3ccc(OCC(F)(F)F)nc3)no2)cc1
",4.04812,0.6935576695810001,2.2334961524063086
"COc1ccc([C@@H](CNc2nc3ccccc3o2)N2CCOCC2)cc1
",3.3218,0.720401046652,2.689830662281123
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@H](C)c1cc(C)cc(C)c1
",2.23264,0.879252149885,4.140764881634283
"CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1
",2.1138,0.8722677455419999,4.337441232294456
"Cn1ncc2c(NCc3ccco3)nc(CCc3ccccc3)nc21
",3.3536,0.574896130359,2.3254518598772678
"Cn1cc[nH+]c1C[C@H]1CCC[NH+](Cc2ncc(-c3ccccc3Cl)o2)C1
",2.1852,0.748239705513,5.02682997170708
"Cc1cc(N2CC[C@H](C)[C@H](O)C2)nc(C)[nH+]1
",0.71964,0.774573740221,4.42562930356157
"Cc1nnc(CCC[NH+]2CCC(CC[NH+]3CCCC[C@@H]3C)CC2)o1
",0.45292,0.77605202386,5.517545530305156
"CCc1nn(C)cc1CNC(=O)C1(CC)CCC1
",2.1790000000000003,0.8718460318950001,2.70713693305628
"COc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",0.8702,0.6425983671509999,3.8184875237250533
"CC(=O)C1=C([O-])C(=O)N(CCC2=c3ccccc3=[NH+][C@H]2C)[C@H]1c1ccccc1F
",-0.7443,0.761011252823,4.352506316945032
"COc1cc(C)c(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)cc1OC
",3.40942,0.875962795028,2.8258150834590623
"Cc1ccc([C@H]2C[C@@H]2NC(=O)N2CCC(C(N)=O)CC2)cc1C
",2.06624,0.899642351589,2.95101319297029
"Cc1nc2n(n1)CCC[C@@H]2N[C@@H]1CCc2c(Cl)cc(Cl)cc21
",4.005319999999998,0.8686216560719999,3.706106632952444
"CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C)[C@@H]3CCOC3)cs2)cc1
",4.1791,0.6943174883230001,3.199561705875156
"CN(C[C@@H]1CCCN(C(=O)NCCc2ccc(F)cc2)C1)C(=O)OC(C)(C)C
",3.6567,0.808395089879,2.6902053208767267
"COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
",2.59536,0.6894020264380001,2.8160260052909862
"Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C
",3.97162,0.899140892757,3.169026302130441
"COc1cc(F)c([C@H]([NH3+])c2ccc(SC)cc2)cc1OC
",2.8961,0.85693276783,3.115957566683093
"Cc1ccc(-n2ccnc2SCC(=O)N(CC(N)=O)C(C)C)cc1C
",2.3035400000000004,0.76961328634,2.4249446750906696
"Cc1cccc(/C=C2\SC(=S)N(c3c(C)cccc3C)C2=O)c1
",5.01766,0.542565168502,2.213178474896912
"CC1=C(C(=O)OC(C)C)[C@H](C)N=C1C(=O)Nc1ncc(C)s1
",2.50122,0.863017780105,3.4800801438818647
"COC(=O)c1cccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)c1
",3.6305,0.780318955007,2.775719347107163
"O=C(NCCCn1ncccc1=O)[C@@H]1CC(=O)N(c2ccccc2)C1
",0.8027,0.8014383521430001,2.5633639224806157
"CCC(=O)N1CCCN(C(=O)N[C@@H]2CCc3ccccc32)CC1
",2.3278,0.911648805943,2.5427547320050814
"Cc1cccc([C@@H](C)[NH2+]CCS(=O)(=O)C(C)(C)C)c1C
",2.14114,0.908490320448,3.7798357302161207
"Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1
",4.0716199999999985,0.661570248236,2.365284403396464
"Cc1cc(NN)c2cccc(OC(F)(F)F)c2[nH+]1
",2.14652,0.642800286574,3.556977121439324
"C[C@H]1CCC[C@@H](C(=O)Nc2cccc(OCCc3ccccc3)c2)[NH2+]1
",2.7510000000000003,0.8456035139939999,3.4354351441867967
"Cn1ncnc1CCNC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
",2.5843,0.908625093369,3.221073878610012
"CC[C@H](Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1nnc(COC)s1
",4.31506,0.396855767302,3.2949903288984146
"CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(C4CC4)o3)CC2)cc1
",2.914,0.76278951293,2.2951658720000427
"Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1
",2.77686,0.631488314864,2.891794155679923
"COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1Cl
",4.7806,0.759471332311,2.5545656340614507
"C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O
",0.6261,0.465834039612,5.692540782615093
"CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2CC2CCCCC2)cc1
",4.0568,0.844009546237,2.6247166039540737
"COc1ccc(C(=O)OCc2nc3ccccc3s2)cn1
",3.0569,0.68493441708,2.072266571251843
"COc1ccc(S(=O)(=O)Nc2ccccc2-n2nc(C)cc2C)cc1NC(C)=O
",3.25694,0.634048989936,2.1756056907519934
"Cn1c(=O)n(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)c2ccccc21
",2.6729,0.7839293728229999,2.671452310902769
"N#C/C(C(=O)NC1CCCC1)=C(/[O-])Cc1cnn(-c2ccccc2)c1
",1.61158,0.514608863931,2.8438723900227973
"NC(=O)[C@H](Nc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1
",4.2565,0.678244540677,2.314629307096002
"CCN(C[C@@H]1CCOC1)C(=O)Nc1cc2c(cc1Cl)OCCO2
",3.0015,0.905454499652,2.890700186550536
"CCCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1
",3.22852,0.72795105885,2.1781405534260507
"CC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCOCC1
",1.4093,0.905091428467,2.7068177674096976
"CC[C@]1(c2ccccc2)NC(=O)N(CCOc2ccc(Cl)cc2Cl)C1=O
",4.2295,0.7177757233069999,2.6142257110679523
"COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1
",3.0531200000000003,0.639754305252,2.2581163404304974
"Cc1ccc(OCC(=O)NC(=S)NC[C@H]2CCCO2)cc1
",1.54352,0.815752379804,2.471810537505375
"CN(C(=O)CCOc1cccc(C(N)=O)c1)[C@H]1CCC[NH+](C)C1
",-0.3101,0.781361279164,3.920975212201059
"COC(=O)c1ccc(NC(=O)c2c(C)sc3ncnc(N4CCC[C@H](C)C4)c23)cc1
",4.27492,0.603970998591,2.8427901353317573
"Cn1ncc2c1CC/C(=C\c1ccc(-n3cncn3)c(F)c1)C2=O
",2.3524,0.679785178559,2.7981117337559045
"O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(O)CCOCC1
",0.795,0.627478417747,2.29793175602539
"C=CCOc1ccc(CNc2ccc(OC)cc2)cc1
",3.8721,0.7489757241539999,1.6899972277521798
"C[C@H]1N=C(CCNC(=O)CCC2=c3ccccc3=[NH+]C2)CS1
",-0.6286,0.7654386981119999,4.495171860798424
"COC(=O)c1cc(NC(=O)[C@@H]2CCO[C@H]2C)ccc1C
",2.14512,0.8627686280679999,2.9585997704578237
"COc1ccccc1[C@@H](C)NC(=O)c1cnc2c(C)cccn2c1=O
",2.50252,0.792866996564,2.5753241972058927
"CC[C@@H](C)NS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC
",1.0845,0.788742947931,3.276728218236036
"CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
",1.001,0.862769398055,2.068895741052956
"COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2
",2.9233,0.782882554085,3.501016993399974
"Cc1nc(-n2cccc2)sc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
",4.87072,0.443746830322,2.617988595319323
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1
",1.692,0.746849311287,3.9318644550018895
"Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C
",3.84694,0.7332046057639999,3.09974824807764
"Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1
",3.13472,0.7772178560690001,2.6331750913669527
"C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1
",-0.6369,0.8054787229960001,3.7168993620024526
"CCN(C(=O)[C@@H]1Cc2ccccc2S1)[C@H]1CCC[C@@H]1C[NH3+]
",1.9625,0.92933085638,4.13438514688627
"Cc1cc(Br)ccc1NC(=O)[C@@H](C)[NH+](C)Cc1cccs1
",2.86092,0.8299919494310001,3.788040158797324
"COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(C)cc1C
",2.76664,0.836364739171,2.753097453227033
"CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1
",3.6268,0.723313348839,2.3861029496299384
"CC(C)OCCN1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1
",3.2799,0.862762711906,2.14484320942079
"CCn1cc(-c2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc21
",4.3918,0.525491603736,2.19866277463818
"COC[C@@H](C)NC(=O)C(=O)Nc1cc(-c2ccccc2)nn1C(C)C
",2.2206,0.789116831727,2.80281584555754
"C#CCOc1ccccc1CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",0.3881,0.826760969956,3.7446290666256825
"COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
",1.3648,0.75165875121,2.444911674007754
"Cc1ccc(C[C@H](O)c2c(F)cc(Br)cc2F)cc1
",4.31182,0.853642515658,2.525588996692397
"COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C
",2.3459,0.7885241824770001,3.7299498576062415
"CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1
",1.2918,0.8229071456129999,3.890538593703543
"C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O
",0.4694,0.771149707401,3.504362542838841
"C[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
",2.6694,0.839236180894,2.8194249886223943
"COCCn1ccc2ccc(NC(=O)NCCc3ccccn3)cc21
",3.0469,0.6877047159020001,2.2016735754811734
"Cc1nc(CNC(=O)C(=O)Nc2cc(Cl)ccc2Cl)no1
",1.93972,0.84375711037,2.235174124410948
"CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1
",3.41972,0.8021670370909999,3.2865663788494306
"Cc1nc(/C=N/Nc2ccc(Cl)nn2)c[nH]1
",1.60752,0.6323674721,3.292742455281441
"O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-]
",-2.6729,0.545441212014,3.3040650321953557
"O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1
",1.1312,0.896944736901,2.4714434513088968
"CCc1nnc(NC(=O)c2ccccc2N)s1
",1.935,0.817911252866,2.000431966455942
"O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1
",2.3816,0.529639095629,3.228896276546694
"COc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
",3.4831,0.644035838717,1.9639252961419515
"COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1
",3.175,0.480579253112,2.2140514314303084
"Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1
",0.8874200000000001,0.652189010149,2.352776511964766
"N#Cc1ccc(OC2CCC(NC(=O)c3ccc[nH]3)CC2)nc1
",2.40138,0.907163732834,2.5670548131575317
"CC(C)c1ccc2oc(-c3ccc(C[NH3+])cc3)nc2c1
",3.3601,0.775810924253,2.5713020302092517
"COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)cc1OC
",2.9468,0.48438864997,3.4104235817048507
"Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2F)n1
",3.78874,0.552881344667,2.150125643309813
"CCC(=O)N1CCCC[C@@H]1C(=O)NCCc1ccc(F)cc1C
",2.58392,0.904132335762,2.5074962092778077
"Cc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)c2ccccc2)cc1
",4.3819,0.525560380884,3.189180174006616
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)[C@@H]2CCCc3[nH]ncc32)C1
",0.0114,0.749576881426,4.7749883339912875
"CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O
",2.5262,0.8148922779340001,3.527959223981024
"NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1
",1.3493,0.924262011681,3.0772330500440104
"Cc1noc(-c2cccnc2N2CC[C@H](NC(=O)COc3ccc(F)cc3)C2)n1
",2.35302,0.683033837226,2.7979174429900344
"Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1
",2.9268400000000003,0.662866388195,2.4961615060956763
"CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1
",3.5884,0.6407834310189999,2.4298102056661417
"COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1
",3.9753,0.7754176526090001,2.745273613123961
"O=C(c1cc(=O)[nH]c2ccccc12)N1CCC([C@H](O)c2ccccc2)CC1
",3.1139,0.7421307440739999,2.5871361333490963
"CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F
",1.0739,0.862902904948,4.350345064104806
"CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1
",4.4685,0.5520397132320001,1.8359027202328908
"COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1
",0.5102,0.729500128645,5.032776641835928
"O=C1OC(c2ccccc2OC(F)F)=N/C1=C\c1cccc(F)c1
",3.7716,0.6132737722680001,2.3507730754832306
"COc1ccccc1CNC(=O)c1cc2sccc2n1Cc1cccc(F)c1
",4.8288,0.486806771135,2.1647596814148
"CCOC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCC1
",2.91194,0.8058225859839999,2.805358595845222
"N#Cc1cccc(NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c1
",3.25108,0.856114504593,2.181004258694431
"CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1
",3.9893,0.504702574363,3.1899516412230486
"Cc1cc(NC(=O)N[C@@H](Cc2ccccc2)c2ccccc2F)n(C)n1
",3.97312,0.704491640385,2.6090641612146204
"C[C@H](Sc1cccc[n+]1[O-])C(=O)NC[C@H]1COc2ccccc2O1
",1.7568,0.510990856715,3.2939297921302875
"O=C(NCCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1
",2.0895,0.825155887356,2.337504181699437
"N#CCC[NH2+]C1(C(=O)[O-])CC1
",-2.25402,0.492278168793,5.046667710302534
"CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1
",2.564,0.8516271340360001,2.3676220325017194
"Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1
",1.41472,0.885990348925,4.713969878262642
"CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O
",1.1054,0.7799558512579999,3.810429333013348
"CC(C)Cn1cc[nH+]c1CN[C@@H](c1ccccc1)C(C)C
",3.4451,0.8127427435969999,3.6965216587570033
"Cc1c(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)cc(C#N)n1C
",1.8539,0.943562640709,4.495667584772428
"O=C(CBr)c1cnc2ccc(Cl)cn12
",2.5653,0.621065437822,2.688990644863736
"COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C
",2.3984,0.8907665704709999,2.1184457283088225
"COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(C)c(C)c2)C1=O
",3.53594,0.617708881773,2.3133509017284797
"CC(C)(C)c1ccc(C(=O)N[C@H]2CCN3CCCc4cccc2c43)cc1
",4.6115,0.821299679271,2.6341219574724164
"CC[NH+]1CCC[C@@]2(CC1)C[NH+]=C(N)N2c1ccc(C)cc1
",-0.96218,0.688940368836,5.574310736347983
"CN(C)c1ccc(/C=C(/C#N)C(=O)c2cccc(C#N)c2)cc1
",3.41416,0.482810092708,2.28248063835845
"CCCC[C@@H](NC(N)=O)C(=O)Nc1cc(OC)ccc1F
",1.9999,0.721908387349,2.367466529408208
"COC1=CC2=NC(SCc3cc(-c4ccccc4)on3)=NC2=CC1
",4.2033,0.805408972166,3.3599300954309714
"Cc1ccc([C@@](C)(O)CNC(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)o1
",1.4978200000000002,0.594984817159,4.624491854986326
"C[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1
",4.9706,0.59565157841,2.6072402591092256
"CCN1CCN(S(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)CC1
",2.75314,0.8314505319169999,2.1766798763206734
"Cc1nccn1Cc1ccc(NC(=O)c2cccc(-n3cccc3)c2)cc1
",4.28282,0.556334431995,2.125334335742597
"Cc1cccc([S@@](=O)Cc2ccc(N)c(F)c2)c1
",3.02412,0.855524842102,2.783712035372812
"CC(C)C[C@@H](C[NH3+])c1nc(C2CCOCC2)no1
",1.3352,0.869360962291,3.7722687231556176
"CC1=NC(SCC(=O)Nc2ccccc2C(F)(F)F)=NC(=O)[C@H]1Cc1ccccc1
",4.5931,0.7165600869519999,3.1296809498113967
"Cc1ccc(F)cc1NC(=O)C(=O)NCCCn1cc[nH+]c1
",0.8947200000000001,0.6453539639060001,3.111373977534151
"COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC
",2.7385,0.814441847232,2.9736494117773264
"Nc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1
",2.9689,0.413006961511,2.476458820141973
"CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1
",2.2506,0.829138736132,2.7137509858082005
"CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O
",1.0607,0.621705526811,3.1870203064611102
"C=C[C@@H](C)NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",2.82436,0.511419571126,3.2779808998441897
"O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
",2.928,0.608792008753,3.037905214464056
"CC1(C)CCC[C@H]1N1C(=O)c2cccc(N)c2C1=O
",2.4435,0.621111214203,3.1101416594142908
"CCCNC(=O)NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O
",1.9122,0.612078590776,2.687558461123613
"O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(C(=O)Nc2ccccc2)CC1
",4.4019,0.6834553253300001,2.0038910889664603
"CCc1nc2n(n1)C[C@H]([NH2+]CCNS(=O)(=O)c1ccccc1)CC2
",-0.3028,0.693996542782,3.8648228314311166
"CCCCN(C(=O)c1oc2ccccc2c1C)c1c(N)n(CCC)c(=O)[nH]c1=O
",3.03032,0.627812913676,2.52263184459815
"CCCn1c(S[C@H](C(N)=O)c2ccccc2)nc2sc(CC)cc2c1=O
",3.7491,0.480270378204,2.8603496309836505
"COc1cccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)c1
",1.8817,0.785153721999,1.9251383878735242
"c1ccc2c(NCc3nnc(C4CCC4)o3)cccc2c1
",4.1024,0.751407099761,2.1374312134842786
"CC1=C(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)[C@H](C)N=N1
",0.6796,0.771738158734,4.783832520833207
"CCOc1ccc([C@@H]2Nc3ccc(C(=O)N(C)C)cc3[C@H]3C=CC[C@H]32)cc1
",4.6136,0.7718027456730001,3.285554081698717
"COc1ccc(Cc2sc(NC(=O)[C@H]3COc4ccccc4O3)nc2C)cc1
",3.82942,0.6877411401279999,2.719348222419628
"Cc1cnc2nc(C[C@H](O)C(F)(F)F)[nH]c2c1
",1.73202,0.8530536034999999,3.2814880474087453
"CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl
",2.476,0.8406386756149999,2.3366209235965663
"O=C(Nc1cccc2ccccc12)NC1CC[NH+](CC(F)F)CC1
",2.2737,0.790739314139,3.2772328039900174
"O=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1
",0.9931,0.229061151563,3.9794957605357433
"CC[C@@H](C)N(CC)C(=O)c1ccccc1N
",2.5294,0.791203587866,2.4501613852659023
"Cc1cc(C)c(C(=O)Cn2nc(N)n(Nc3cccs3)c2=S)c(C)c1
",3.74115,0.510936181126,3.0043542462100863
"C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1
",3.5962,0.8261693921709999,3.250651829884857
"CN(C)c1nc2c(c(-c3ccc(S(C)(=O)=O)cc3)n1)CCCC2
",2.4919,0.8636088125139999,2.347343378743064
"CC(C)c1ccc(CNC(N)=[NH2+])cc1
",-0.0266,0.478727453217,2.5101473873115734
"CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O
",2.32488,0.907874698622,3.400439290653404
"O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1cc(F)c(Cl)cc1Cl
",1.5569,0.685526239471,3.783245225003277
"CC(C)n1nnnc1COc1cccc(C(=O)NC2CCCCCC2)c1
",3.2856,0.788740417999,2.235103951002124
"O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccccc1Br
",4.2344,0.808684671537,1.9203253058809475
"COC[C@H](NC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O)C(N)=O
",0.5804199999999999,0.732605291566,2.7060953154688168
"O[C@H]1CCCCC[C@H]1n1cc(-c2ccccc2Cl)cn1
",4.0696,0.815571023597,2.965832758159776
"CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1
",0.9349,0.618192455785,3.8845528099937368
"CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
",1.8143,0.46869011479,1.985738188943248
"COc1ccc(CC[C@H]2C[C@@H](C(C)(C)C)CCC2=O)cc1
",4.6593,0.769500993773,2.916252890892816
"C[C@H]1CN(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)CCO1
",3.1227,0.907059028875,2.5768120746624223
"Cc1cc(Cl)cc(Cl)c1CNC(=O)c1cccs1
",4.29332,0.862662558472,2.076973887530377
"CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1
",2.3149,0.861518290634,2.4661342020795693
"COc1ccc(C)cc1[C@@H](C)NC[C@@H]1CN(C2CC2)CCO1
",2.51742,0.874207962487,3.002932191265097
"CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CCCC3)c2)n1
",3.1777,0.8437916345440001,2.067630797301055
"O=C1N(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2C12O[C@@H]1CCCC[C@H]1O2
",1.9066,0.829192003105,4.606909949952995
"CC(C)c1nc(C(=O)[O-])nn1-c1ccccc1F
",0.8933,0.8207621810060001,2.7741918781112247
"C1=C[C@H]2C[C@@H]1C[C@H]2CN1CC[NH+](C2CCCCCC2)CC1
",2.1219,0.6199746947479999,5.465162708366242
"CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N
",0.0299,0.672337114543,4.173984034030818
"O=C1C=C(c2cccs2)C[C@H](c2cccs2)[C@@H]1n1cnc([N+](=O)[O-])n1
",3.6906,0.500273273072,3.932051819634636
"C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1
",-0.5241,0.687404615725,5.123883741047921
"CC(C)c1nc2n(n1)CCC[C@H]2[NH2+]C[C@@H]1CCC[C@H](C)C1
",2.6261,0.923802010573,4.604402069963196
"CCCOC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1
",2.1391,0.52267912904,2.128647674804622
"CCOc1cc(CO)cc(Br)c1OCc1ccccc1F
",4.0582,0.8184080112980001,1.9863181967033563
"O=C(Cn1nnn(-c2cccs2)c1=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
",0.5077,0.617565804177,2.9987412051102678
"CC(C)[C@H](O)CCNC(=O)C(=O)Nc1ccn(-c2ncccc2Cl)n1
",1.3824,0.677071503801,3.0523596582665693
"Cc1cccc(C(=O)NCCS(=O)(=O)NCC2CCC2)c1C
",1.7527400000000002,0.808223147236,2.134264895648297
"CCCC(=O)N1CCC(C(=O)NN=C(c2ccccc2)c2ccccc2)CC1
",3.5939,0.602198074155,2.101554553209672
"O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Br)c1
",4.8618,0.317246172198,2.640988420808375
"CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)Cc2ccccc2)n(C)n1
",3.2636,0.676851273038,2.084498313893432
"CC(C)CC(=O)N1CCN(C(=O)c2cnc3c(c2)NC(=O)CO3)CC1
",0.743,0.886386873118,2.5300274999129058
"O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCCc1ccc(Cl)cc1
",4.9953,0.455245937086,2.026158897424841
"Cc1ccc2c(c1)C[C@@H](C[C@@H](C[NH3+])c1ccc(F)cc1)O2
",2.8534200000000003,0.914895000568,3.4549007423517013
"CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)s2)NC(=O)N1C
",2.97822,0.8647339712630001,3.0729043836592203
"COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1
",1.6215,0.62601817718,3.0675118127215004
"COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1
",3.0253,0.7231579180850001,2.9584804501963635
"CCc1cnc(NC(=O)c2cc(C)n(C(C)C)c2C)s1
",3.95704,0.8948134210200002,2.3868055389811804
"COc1ccccc1-c1nc(C[NH+](C)Cc2ccc(C#N)cc2)cs1
",2.90528,0.7374021389380001,3.4584350763267717
"COc1ccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2)cc1OC
",4.4643,0.524164894859,2.227018269530328
"CC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1ccc(C)cc1
",3.56132,0.806992982699,3.158618846965415
"Cc1ccc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)cn1
",2.96172,0.876120781865,2.336693883209305
"CCN(CCO)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1
",2.65668,0.7402113130239999,2.0588604694425867
"Cc1cccc(-c2nn(C[NH+]3CCCCC3)c(=S)n2-c2ccccc2)c1
",3.40501,0.70327560036,3.298388801204552
"C[NH2+][C@@H](C1CCCC1)[C@@H]1CCc2cccnc21
",1.8634,0.8506612887620001,4.071947088375473
"Cc1ccc(-c2cccc(F)c2C(=O)[O-])c(C)c1
",2.47304,0.811896288838,2.3159209204974083
"CN(C)C(=O)[C@@H](Sc1nnc2n(C)c3ccccc3n12)c1ccccc1
",3.1426,0.5144270754110001,2.8336394210898788
"Cc1ccc(C(=O)NNC(=O)c2ccc(SC[C@H]3CCCO3)c([N+](=O)[O-])c2)cc1
",3.24912,0.41881019071,2.7119768104518407
"CCCn1/c(=N/C(=O)[C@@H](CCSC)NC(N)=O)[nH]c2ccccc21
",1.5967,0.712940895419,3.4101615924753936
"Cn1/c(=N/C(=O)c2sccc2S(=O)(=O)N2CCOCC2)sc2ccccc21
",2.0633,0.648724529741,2.608449837961897
"COc1ccccc1N1C[C@@H](C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1=O
",1.334,0.749909166944,3.380698080245496
"COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)c1
",3.4844,0.8407919283249999,1.9057644840465429
"C[C@H](Nc1nc(-c2ccncc2)nc2ccccc12)c1ccccn1
",4.2599,0.581954793082,2.6109468226885166
"CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC
",1.3559,0.791179956848,4.3178015356682815
"O=C([O-])c1ccc([S@@](=O)Cc2ccc(O)cc2)cc1
",1.0635,0.917053134499,3.083937210380016
"CCc1nn(C)cc1CNC(=O)NCC(C)(C)Cc1ccccc1
",3.0506,0.8111165964139999,2.4995349853907065
"COC(=C(C#N)C#N)c1cccs1
",2.15276,0.531833499843,3.0544666730857486
"O=C(NCc1ccnc(OCC(F)F)c1)NCc1cscn1
",2.1814,0.8192565810179999,2.6609980824614823
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)NCc2ccco2)CC1
",1.1177,0.907392047088,2.6022462428023534
"CC(C)c1ccc(CN(C)C(=O)NCCCn2cccn2)cc1
",3.2382,0.785048065818,2.159358707885076
"CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1
",2.82402,0.859432703364,2.910973445525274
"COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2)CC1
",1.5664,0.8606705642389999,3.3898188389692976
"CN1C[NH+](C)CC2=C1NCNS2(=O)=O
",-2.9468,0.425179452146,5.778788514911093
"CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1
",-0.2319,0.801799841308,3.9289706474589594
"COc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1OC(F)F
",3.0209,0.74701510646,3.1069363933559746
"Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1
",4.56572,0.511221348803,2.290570389547176
"CCc1cccc(S(=O)(=O)Nc2cccc(-c3nnnn3C)c2)c1
",2.2403,0.769026710818,2.1428527134922817
"Cc1ccc2c(c1)CCN2C(=O)c1ccc(C)nc1C
",3.20976,0.781732737443,2.0846586525342943
"CCCNC(=O)CN1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
",1.7020400000000002,0.7782331589720001,2.134626647600024
"Cc1ccc(C(=O)NC2CC[NH+](Cc3nc(-c4ccccc4)cs3)CC2)s1
",3.15732,0.683883079473,3.3052141799490236
"CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F
",3.0894,0.7742314350920001,2.6734856744023747
"C[NH+]1CCC(NC(=O)c2ncoc2-c2ccccc2)CC1
",0.7485,0.889885136792,3.3786557263590287
"O=C(NC[C@@H](O)CN1CCCC1=O)Nc1cccc(F)c1
",0.9305,0.766822892684,2.5794820238156757
"CC[NH+]1CCC[C@H](NC(=O)c2ccc(OC)c(O)c2)C1
",0.1978,0.756008315415,3.9787454997285514
"O=C(CSCC(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1
",2.6791,0.8302049047210001,2.389966736758005
"COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc2c(c1)OCO2
",2.0605,0.705234707757,2.6084413848127905
"Cn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)c(C(C)(C)C)n1
",2.5506,0.801393138951,2.513542333266713
"Cc1cccc(NC(=O)C[C@@H]2CCCCO2)c1C(=O)[O-]
",1.25622,0.908037706953,2.9471795805965098
"Clc1ccc([C@H](NCCc2nnc3ccccn23)C2CC2)cc1Cl
",4.3195,0.681563266213,2.8764442361133917
"Clc1ccc(OCCCCSc2ncccn2)cc1Cl
",4.7347,0.399166963828,2.0904972277521807
"Cn1nnc2cc(C(=O)N[C@@H](C#N)c3ccc(Cl)c(Cl)c3)ccc21
",3.26978,0.764167600583,2.8916665293295853
"Cc1cc(C)cc(-c2nnc(Sc3nc(C(C)C)ns3)o2)c1
",4.47954,0.671159664597,2.820723109047797
"C/C(=C/c1ccc(F)cc1)C(=O)NCc1cccc(OCC(F)F)n1
",3.5843,0.7575497391439999,2.5311351922205976
"CC(C)Nc1cccc(CNC(=O)N[C@@H]2CC[NH+](CC3CC3)C2)c1
",1.3733,0.616526757257,4.068301826362039
"O=C(COc1ccc(F)cc1F)NC[C@H](O)c1ccccc1Cl
",2.8468,0.8430145114640001,2.4025315458162684
"Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@@](=O)C3)cc1
",2.53752,0.944291701836,3.086683174638273
"COc1nc(Oc2ccc3ccccc3c2)ccc1N
",3.6179,0.7661308529430001,1.999222426691173
"O=C(c1ccccc1)c1ccc2nc(Nc3ccccc3)c3nncn3c2c1
",4.2521,0.462596040714,2.2247777022159525
"O=C(C[C@@H](O)c1cccc(F)c1)Nc1cc(F)ccc1O
",2.7326,0.755314606876,2.458059953950997
"CC(C)c1nc(CSCc2ccnn2C)no1
",2.3599,0.817970655203,2.8863463895328643
"O=C(C1CCC1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1
",4.9584,0.644820706199,2.6049821555247203
"O=C(CC[C@@H]1NC(=O)NC1=O)NC1CCN(c2ccccc2F)CC1
",0.8989,0.7002484414489999,2.7536008943116035
"Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)cc1C
",4.84374,0.632386087119,2.6437301094160794
"C=CCn1c(SCc2nnc([S-])n2-c2ccccc2)nnc1-c1ccccc1
",3.9099,0.255169221321,2.7591788392217627
"c1nnn(C23C[C@H]4C[C@H](CC(c5nc6c7cn[nH]c7ncn6n5)(C4)C2)C3)n1
",1.2342,0.576870037165,5.836644606324091
"CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+]
",1.14342,0.839564944488,3.5470207461103285
"CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1
",2.0365,0.864980010393,3.1182818564455026
"C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N
",-1.31142,0.648556681309,4.524477318875603
"COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N
",0.39992,0.6183467446190001,2.0735526131766697
"Cc1ccc(S(=O)(=O)OCCc2coc3ccccc23)cc1
",3.68922,0.6551451625110001,2.159901379164779
"COc1ccccc1[C@@H](C)NC(=O)[C@@H](C)Oc1cccc(F)c1
",3.479,0.867651530073,2.551982183354905
"CC[C@@H](Oc1ccccc1/C=C1\S/C(=N\c2cccc(O)c2)N(CC)C1=O)C(=O)[O-]
",2.9234,0.678581325724,3.3409650157454607
"C[C@@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1ccc2c(c1)OCCCO2
",0.5052,0.843456423848,4.277501159567796
"Cc1ccccc1Nc1nc(N)nc(COc2ccc(F)c(Cl)c2)n1
",3.87732,0.695418990634,2.182241702048799
"CC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(C(N)=O)cc2)cc1
",2.3627,0.501310045299,1.9015567993975964
"O=C([O-])c1ccc(-c2ccncc2)cn1
",0.5071,0.720409872482,2.4900332976947936
"O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl
",3.7857,0.350918053913,3.5256784439687063
"COc1ccc(/C=N/NC(=O)CNc2ccc3ccccc3c2)cc1OC
",3.4192,0.488199584608,1.9900040683468951
"Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(O)cc3)c2C)cc1Cl
",5.30724,0.440079857891,2.325976652290457
"Cc1cccn2c(=O)c(C(=O)N[C@H]3CCN(C(=O)C(C)C)C3)cnc12
",0.98962,0.914334746351,2.8274178522465028
"O=C(NCCCS(=O)(=O)c1ccccc1)c1n[nH]c2ccccc12
",2.1567,0.673254974316,2.052562569876306
"C1=C(CC[NH2+]Cc2ccco2)CCCC1
",2.2335,0.582279190991,3.6299946572654553
"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cnc(-c2cccnc2)s1
",3.1227,0.654859426318,2.3190902369703554
"FC(F)(F)c1cccc2c1CCCC2
",3.5842,0.585197324868,2.043944491017582
"CN(C)C(=O)CCCNC(=O)c1ccnc(OC(C)(C)C)c1
",1.8571,0.819618753773,2.315907972571372
"Cc1ccc(NC(=O)[C@H](C)[NH+](C)Cc2nnc(C3CC3)n2C)c(C)c1
",1.35124,0.8419923005750001,3.858902159001152
"CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1
",2.5246,0.7819050072820001,2.0280203281399007
"Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C
",0.93294,0.913555662299,2.7948897719268846
"CC(=O)Cc1nsc(N[C@@H](C)c2ccccc2)n1
",2.8427,0.89245191815,2.7893031122958902
"COc1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cn1
",1.9349,0.939076118558,2.9705363354528083
"[NH3+]CC1CCC(c2nc3ccc(Cl)cc3s2)CC1
",3.4654,0.880223391995,2.8148103964061164
"CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1
",0.0151,0.634568938854,4.146521423774851
"CCSc1nc2ccccc2c(=O)n1CCc1ccccc1
",3.7512,0.516110103217,1.8234695110329096
"Cc1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)n1C1CC1
",4.29424,0.527218400636,2.4946377221774565
"COc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])o2)[NH+](C)C)cc1
",0.812,0.585922350301,3.5182876231611253
"CC[C@H](NC(=O)c1ccc(C#N)cn1)C(=O)N1CCOCC1
",0.32048000000000004,0.883770840513,2.740512780463437
"CCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@H](C)C2
",4.0795,0.737928403594,2.753487650560244
"CC(C)n1cnnc1SCC(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.3539,0.660782916689,2.5277633145426908
"CCc1ccc([C@H](O)C2(C[NH3+])CCCC2)cc1
",2.0847,0.826539374538,3.416268691221453
"COc1ccc(CNC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C)cc1OC
",4.0139999999999985,0.694019905798,2.6902675386589454
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OC
",1.7243,0.7107281559659999,3.098704910362144
"O=c1[nH]nc([O-])n1/N=C/c1ccco1
",-0.8798,0.655672568799,3.443957508769061
"C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC(Cc2ccccc2)CC1
",4.5886,0.7483392525720001,2.353931230172924
"COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(C)nn32)cc(OC)c1OC
",3.67902,0.571398419589,3.1240852534412227
"CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1
",2.1696,0.771080517078,4.508918877525425
"CSc1cc(-c2cccs2)oc(=O)c1C#N
",2.96188,0.760405382114,2.7895884753483315
"CC(C)[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)[O-]
",-0.4376,0.766761668387,2.7586149430997797
"[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl
",1.1053,0.8884465474169999,3.5118618815266576
"CCCn1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cn1
",4.9221,0.403208474816,2.375887928975315
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4ccccc43)CC2)cc1C
",3.68354,0.751553185717,2.138363420583138
"C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1
",2.4717,0.729883135995,2.518269994058544
"Cc1nc(CSc2nncc3ccccc23)nc2ccccc12
",4.1737199999999985,0.509845401427,2.335821673426322
"C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",0.4904,0.700846404816,5.920999600233168
"COc1cc(C(=O)Nc2ccccc2Oc2ccccc2)on1
",3.7278,0.754879983256,1.982253205809656
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)c(Cl)c1
",3.1605,0.668109268421,2.241466340430497
"Cc1ccc(F)c(C[NH+]2CCC(C(=O)NC(C)C)CC2)c1
",1.45362,0.874209941904,3.4253751854189067
"CCn1nc(C)c(CNC(=O)[C@H]2[NH+]=c3ccccc3=C2NC(=O)c2cccc(C)c2)c1C
",-0.23474,0.52151272115,3.6630217363922184
"COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3F)C2)c2ccccc12
",5.1318,0.58736048268,2.510440865430848
"CCc1ccc(/C=C(\C#N)C(N)=O)s1
",1.70278,0.608641728564,2.6732769419674405
"COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1
",3.2088,0.600936953006,2.75621610186864
"COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C
",0.445,0.798803286569,4.11686024021914
"C/[NH+]=C(/NCc1ccc([N+]2=CCCC2)cc1)N[C@H]1CC[C@@H](SC)C1
",1.2249,0.431766580678,4.702272123711749
"N#Cc1csc(C(=O)N2CC[C@H]3CCCC[C@@H]32)c1
",3.02448,0.770233700276,3.27142473726056
"Cc1cccc(NC(=O)[C@H](C)[S@@](=O)Cc2ccc(F)c(F)c2)c1C
",3.85754,0.860813942905,3.0015988016491955
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)c2ccc(Cn3cccn3)cc2)c1
",2.3305,0.6396044941800001,2.569229018697893
"CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H](Oc2ccccc2)C1
",1.5031,0.838554647032,3.912431054962793
"COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CC(C)(C)C1(C)C
",1.6549200000000002,0.731741764306,4.078563329613788
"C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1C[C@H]1c1ccccc1Cl
",4.2330000000000005,0.7662004934550001,3.331839098098452
"COCc1ccc(C[NH+](C)Cc2ccccc2O)o1
",1.3465,0.834825170029,3.7488571426490047
"Cc1c(F)cc(N)cc1S(=O)(=O)NCC(N)=O
",-0.52008,0.6575291929689999,2.3895812671552417
"CCNS(=O)(=O)[C@@H]1CC[NH+](C[C@@H]2CCCc3ccccc32)C1
",0.703,0.8527716653630001,4.5254437847397595
"CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2
",0.6836,0.7169625440180001,4.216763911345483
"COc1ccc(-n2ccc(CNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1
",3.3725,0.506919274252,2.165602682485796
"CC[C@@H](NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1
",3.1437,0.733637391411,3.2984779902031987
"CN(CC[NH+](C)C)C(=O)C[C@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1
",-1.2081,0.696812660019,4.055037534781672
"CC[C@H](c1ccc(F)cc1)N(C)C(=O)Cn1nnc(-c2ccccc2)n1
",3.0889,0.674653106963,2.708752726703185
"O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1nccs1
",4.1989,0.468589588042,2.5737981830065277
"CCc1nsc(Nc2ccc(CC(=O)N3CC[NH+](CC)CC3)cc2)n1
",1.1336,0.821212960879,3.4520646977151044
"CS[C@@H]1CC[C@H](NC(=O)/C=C(/C)c2ccccc2)C1
",3.4902,0.833317402528,3.1799424757004613
"Cc1ccc([N+](=O)[O-])cc1NCC(=O)N[C@](C)(C#N)C1CC1
",2.1236,0.620152818486,2.8651231686537053
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
",2.6388,0.774715439138,4.925075186603534
"c1ccc(COC2CC[NH+](Cc3cccnc3)CC2)cc1
",1.8457,0.912254674732,3.2166282358167853
"O=C(C1CCCC1)N1CCC[C@@H]([NH+]2CCC(CO)CC2)C1
",0.4548,0.810749681612,4.081636981389359
"COC(=O)CNC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C
",0.68172,0.7443758281899999,2.3901560653727234
"CC(C)CCNC(=O)[C@@H](C)Oc1ccc(N)cc1C(=O)[O-]
",0.5619,0.728576495889,2.9966763616811978
"CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cc1cccc(O)c1
",0.0145,0.8239488103749999,3.649958213574685
"COc1ccc(F)cc1NC(=O)N1CCO[C@H](c2ccc(C)o2)C1
",3.34112,0.917711852439,2.8010446984387887
"COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1OC
",4.4913,0.382511436221,2.074579801313972
"CC(C)=CC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",2.1896,0.846844722537,3.3920790050475538
"C[C@]1(O)[C@](C)(O)[C@@H](CO)O[C@](C)(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@]1(C)O
",2.3229,0.476800756495,4.6365722218491765
"O=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1
",3.9356,0.590412333552,2.6911103895783293
"Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1
",3.2856,0.7360564076389999,2.959525536253885
"O=C(CSc1ccncc1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1
",3.9258,0.568670298917,2.7908789186964427
"N#Cc1ccc(OCCn2cc(Cl)cn2)cc1
",2.48718,0.833300116233,2.0937472725783888
"C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1
",3.5066,0.906647420763,3.1933557050223413
"CC[C@H](C)[C@H](C)[NH2+]Cc1ncccc1F
",1.7187,0.795366707887,4.1665028861268265
"C#CC(C)(C)NC(=O)c1ccc(OC)c(O)c1
",1.5424,0.7857565489849999,2.302820427994403
"COc1cc([N+](=O)[O-])ccc1OCc1nc(-c2cccs2)no1
",3.2939,0.494985148007,2.1931985142325754
"CC1CCN(C(=O)C[NH+]2CCC[C@@H](c3nc4ccccc4o3)C2)CC1
",1.8486,0.932223038924,4.052685302247913
"C[C@H]1CCC[C@H](NC(=O)Cc2c[nH]c3ccccc23)[C@@H]1C
",3.6513,0.864007565416,2.980753608424733
"Cn1nc(CNC(=O)Nc2ccccc2C(F)(F)F)cc1-c1ccncc1
",3.8226,0.705659416325,2.370276164267171
"CC[NH2+]C[C@H](Cc1cscn1)c1cccc(F)c1
",2.1918,0.854747501233,3.8396350649586095
"CCCCS(=O)(=O)N1CCN(c2ccc(-n3ccnc3C)nn2)CC1
",1.22262,0.775519748732,2.5217045406186784
"O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1
",5.0074,0.466465133463,2.8852051746814578
"C[C@H](CC#N)Sc1ccccc1NC(=O)c1ccc(Cl)nc1Cl
",5.03498,0.570583376283,2.9273721708162697
"O=C(CCCc1nc2ccccc2s1)N[C@H]1CCOC1=O
",2.0507,0.862423908106,2.7286407644915034
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",1.7382,0.7208674782529999,3.7259882285259103
"COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1cc(C)ccc1[N+](=O)[O-]
",3.82774,0.6196387381490001,2.5975607250650725
"CC[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(F)cc1
",-1.1885,0.7942829309810001,4.775004043417714
"Cc1ccc2c(c1)N(C(=O)C[C@H](O)c1ccc(Cl)cc1)CC2
",3.66122,0.913587824969,2.5553517382798123
"O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
",-1.60631,0.446358388219,4.1284482489476035
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)C[C@@H]1CCCc3ccccc31)C2
",2.55182,0.924779236079,4.051024211623837
"CC(=O)c1cc(CN2CCC3=NN=C(c4ccccc4F)[C@@H]3C2)cs1
",3.7706,0.7606667012880001,3.434388922480617
"C[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)[C@@H](C)CO
",1.685,0.837306567438,3.099198436231132
"COCCn1nc(C)c(NC(=O)N2CCC[C@H]2c2cccc(C)c2)c1C
",3.82376,0.858335924772,2.7542558480542527
"CCCCS(=O)(=O)[N-]c1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1
",1.6849,0.7887789389740001,4.785895069422754
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",4.6707,0.450385759411,2.5111942715196776
"N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1
",4.71508,0.441435222,2.8168338136920266
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",2.5166,0.8689963884890001,3.0117430983047933
"Cc1ccc(-c2cnc(CCC(=O)N(C)C3CCOCC3)o2)cc1
",3.22002,0.832454424342,2.3435244427860056
"C[C@H](CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)Oc1ccc(F)cc1
",3.3783,0.688976678845,2.5207499118782586
"CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(C)(=O)=O)sc2ccccc12
",2.4405,0.7836354230789999,2.7389479449984044
"Cc1ccc(C(=O)Cc2cccc(O)c2)cc1
",3.12602,0.8055238005550001,1.6177473510713265
"Cc1ccccc1-c1nn(CN2CCCc3ccc(S(C)(=O)=O)cc32)c(=S)o1
",3.99481,0.579166406755,2.61265038789538
"CCOc1cccc([C@H](C)NC[C@@](C)(O)c2ccc(F)cc2F)c1
",3.9218,0.7787457693019999,2.9623209748605994
"CC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)cn2c1=O
",2.85922,0.8487055299580001,2.9997619119770853
"N#Cc1ccc(OCC(=O)NCc2cccc(CO)c2)cc1
",1.74578,0.856855663092,1.8433673132307116
"O=C(Nc1ccccc1)NC1CCN(C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)CC1
",4.1678,0.7730377768089999,3.01874194019466
"CC1(C)CCC(O)(C[NH2+][C@@H]2CCOC3(CCC3)C2)CC1
",1.9828,0.835699227063,4.828369464702682
"[NH3+][C@H]1CCC[C@H]1CCN1C(=O)c2cccc3cccc1c23
",2.6007,0.920796355691,3.5567171862356872
"C#CCN(Cc1cc(Br)cc(OC)c1O)[C@@H]1CCS(=O)(=O)C1
",1.7856,0.785142684078,3.292373351183038
"Cc1ccc(-c2nc3nc(CN4CC[NH+](C)CC4)cc([O-])n3n2)cc1
",-0.49638,0.724673587554,3.754007005407412
"C[C@@](O)(CNC(=O)C1CCCC1)c1cccs1
",2.262,0.8663158301270001,2.860149460452224
"O[C@H](CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)CN1CCOCC1
",2.5465,0.593544306834,3.037506112767764
"C[C@@H]1CCC/C(=N/[NH+]=C(/[S-])NCc2ccccc2)C1
",1.3258,0.382116287511,3.83997886759073
"O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1
",3.8411,0.534531086827,3.121815681248062
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",2.6741,0.5935805894430001,1.841034278468339
"CC(C)c1ccccc1NC(=O)C[NH+](C(C)C)[C@@H]1CCCC[C@@H]1O
",2.3453,0.749177092038,4.0825767080664965
"O=Cc1ccn(-c2ccc(Br)cc2)c1
",3.0523,0.741926914594,2.2637909703075234
"O=C(C1CC1)N1CCC[C@H](Cn2cc[nH+]c2-c2cc3n(n2)CC[NH2+]C3)C1
",-0.1087,0.855915447613,4.774000374148202
"O=C(CCNc1ccccc1[N+](=O)[O-])N1CCC[C@@H]([NH+]2CCCC2)C1
",1.0665,0.603821161676,3.8781254609421554
"Cc1ccc2c(c1)-c1onc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c1CO2
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"O=C(COC(=O)c1ccc(Cl)nc1)NC(=O)Nc1ccc2c(c1)OCCO2
",2.0113,0.6075473289760001,2.2157657220777818
"CCC[C@@H]1C[C@H]1NC(=O)C1(c2ccc(F)cc2F)CCOCC1
",3.3178,0.8865246949590001,3.4151533445975084
"CCOC(=O)C1CCC(NC(=O)[C@@](C)([NH3+])CC)CC1
",0.6351,0.7327890420190001,3.3113628741723837
"CC[C@@H](O)C(=O)NCc1cccnc1Oc1ccccc1OC
",2.2696,0.820489266672,2.5911637906387543
"C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21
",4.4617,0.424774353633,2.8990256073599614
"Cc1cc(F)ccc1NC(=O)COc1ccc2c(c1)CCC2
",3.64032,0.911232909129,1.826624456087856
"C[C@H](NC(=O)NCCC[S@](C)=O)c1ccc(Cl)s1
",2.5303,0.7921670334890001,3.34164799532118
"O=C(Cn1c(=O)c(=O)n(Cc2ccncc2)c2ncccc21)NCCc1ccccc1
",1.3604,0.464707563477,2.287194472833168
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1
",2.7597,0.876027540649,1.8603084940837584
"CCCCOc1ccccc1/C=C1\SC(N2CCC(C)CC2)=NC1=O
",4.5677,0.545986395365,2.3356473900227956
"CC(C)[C@@H](CNC(=O)N1CCc2ccc(Cl)cc2C1)c1cccnc1
",4.2425,0.853100308117,2.8382047946366296
"CCCOc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
",3.898,0.846851084726,2.328711949237592
"CC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1
",3.40326,0.728533568042,2.03413950029956
"CCOC1CC[NH+](CC[C@@H](O)c2ccc(C)c(F)c2)CC1
",1.64142,0.843775558723,4.068581893437578
"IC[C@@H]1Cn2c(nnc2-c2ccncc2)S1
",2.2494,0.620658363222,3.554178878509916
"CCOc1ccc([C@H]2CCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
",4.21014,0.785773784472,2.649709483459944
"CC(C)CONc1ncnc2sc3c(c12)CCC3
",3.1795,0.8481961710979999,2.7473769644534536
"CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-]
",-0.0113,0.7326963783789999,3.246725770099985
"COC[C@H](O)C[NH+]1CCC(C)(C)C1
",-0.6915,0.638922357812,5.211511816983303
"COC(=O)[C@@H](c1ccccc1Cl)N1CCCSCC1
",2.9930000000000003,0.794450055718,2.7705904759823365
"O=C(Nc1nc2ccc(F)cc2s1)c1cc(-c2ccccc2O)[nH]n1
",3.7834,0.506421160324,2.327387774638181
"C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1
",4.74564,0.502517723716,2.5472738735392793
"CC(C)CN1CCO[C@@H](CNC(=O)/C=C/c2ccnc(Cl)c2)C1
",2.2212,0.6402567251519999,3.029812074662422
"Cc1cc(F)ccc1CCNC(=O)Cc1c[nH]c2c(C)cccc12
",3.82524,0.713193538892,2.1673563334017825
"NC(=O)[C@@H]1CCCN(C(=O)Cn2nc(-c3cccs3)oc2=O)C1
",0.2887,0.8825112816060001,2.8950698261417127
"CCCCCn1c(SCC(=O)[O-])nc2ccccc2c1=O
",1.4287,0.443796522482,2.364573998528648
"Cc1ccc2nc(NC(=O)c3ccc(OCc4nc(-c5ccco5)cs4)cc3)sc2c1
",6.15252,0.336337681639,2.3128516325964803
"COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NC3CC3)n2)CC1
",0.8571,0.809484679965,2.1806044677395846
"C/C(=C/C(=O)N[C@@H](C)c1c(C)noc1C)c1ccccc1OC(F)F
",4.17354,0.7632352745730001,3.1217328138833307
"COCCn1nc(C)c(NC(=O)N2CC[C@H](Cc3ccccc3)C2)c1C
",3.24284,0.850502989385,2.6816011674516265
"Cc1ccsc1C[NH+](Cc1nc2ccccc2n1C(C)C)C[C@H](C)O
",2.95302,0.675466136831,4.1472560504038665
"Cc1cccc(CNC(=O)C[C@H]2Oc3ccc(C)cc3NC2=O)c1
",2.7094400000000003,0.904309873744,2.614809856809829
"C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cc2cccc(F)c2o1
",4.1425,0.6763100017389999,3.2598131072600545
"COc1cc(OC)c(C(C)=O)cc1CSc1nnnn1-c1ccccc1
",3.1744,0.460026434553,2.2044155601497297
"Cc1sc(=O)n(CCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1C
",1.31594,0.87758027819,3.606864615344577
"CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(C)cc1
",3.27422,0.834281748997,2.4437977124646424
"CCC[C@H](C)C(=O)N[C@H](C)c1cccc(Br)c1
",4.0625,0.840225166448,2.647237817472464
"COc1cccc([C@H]2CCCN2C(=O)c2ccccc2I)c1
",4.2771,0.68245071406,2.3999890654687537
"C[C@H](NC(=O)N1CCCC[C@@H]1C1OCCO1)c1cccc(-n2ccnc2)c1
",2.8703,0.8916791384010001,3.3385252064449937
"CS(=O)(=O)N1CCC[C@@H](C[NH+]2CCC[C@H](CO)C2)C1
",-1.0548,0.730246450224,4.691710528033772
"CCN(C(=O)Cn1nc2n(c1=O)CCCCC2)[C@H]1CCS(=O)(=O)C1
",-0.1932,0.7694204142319999,3.1573266900643717
"COc1ccccc1NC[C@H]1CCCN(S(C)(=O)=O)C1
",1.7787,0.906515878436,2.4427666685085985
"COc1cc([C@@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)cc2c1OCO2
",2.5378,0.7494114887019999,3.2850044242124152
"O=C(CNc1ccc(Cl)cc1NC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1
",5.0284,0.499140914174,2.115974828012224
"Cc1nn(C)cc1[C@@H](C)NC(=O)C(=O)Nc1ccc(OCC2CCCCC2)cc1
",3.5035199999999995,0.713018406974,2.758209455855217
"CC(C)(C)[S@](=O)CCNC(=O)c1cccc(F)c1Cl
",2.7561,0.92442771147,3.0000369375207985
"C[C@@H](O)c1ccc(F)cc1OCc1nc(C(C)(C)C)cs1
",4.212,0.883011211232,2.8507628856835114
"COC[C@H](NC(=O)Nc1cn[nH]c1)c1ccc(F)c(F)c1
",2.1971,0.79341366771,2.9106609025640453
"C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)cc2)C1=O
",2.8187,0.770212335807,2.902150832677272
"CC(C)c1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2C
",4.9624,0.605952769188,3.994187829525997
"CC[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](C)c1cc(F)ccc1F
",2.6465,0.8746115731280001,2.981257030830428
"CO/N=C\C(C#N)=C/c1cccnc1
",1.62078,0.413685751923,3.140342508769061
"CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)C(=O)Nc1ccccc1C
",3.4793199999999995,0.784417569067,2.81549805709283
"CC(C)CNC(=O)[C@](C)(N)C(F)(F)F
",1.0383,0.744031153168,3.1946461000504103
"C[C@@H](C(=O)C1=c2ccccc2=[NH+]C1)[NH+]1CCC[C@@H]1[C@@H]1CC=CS1
",-1.4248,0.7526624408079999,5.968905818013142
"Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1
",2.20772,0.852883920556,2.4463325429439653
"COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C
",3.0947400000000003,0.873943398336,2.1857467900040035
"COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1
",3.84228,0.6138403973040001,2.002058412540583
"CCS(=O)(=O)CCN(C)Cc1c[nH]nc1-c1ccc(C)cc1
",2.25162,0.851176306525,2.751939246215761
"COc1ccc([C@@](C)([NH3+])Cc2[nH+]ccn2C)cc1
",0.5476,0.858852051818,4.383300035372812
"C[C@H]1CCN(C(=O)NCCc2nnc3n2CCCCC3)[C@@H](C)C1
",2.377,0.930737378783,3.252429342445814
"O=C(NC[C@@H]1CCC[NH+](Cc2ccccc2F)C1)c1nc[nH]n1
",0.1687,0.754334071304,4.598548536684411
"O=C1CC[C@@H](NC(=O)COc2ccc(Cl)c(Cl)c2)CN1
",1.767,0.895747691735,2.5968174926844227
"Cc1noc(C)c1COc1ccc(C[NH2+]C[C@H]2CCCO2)cc1
",2.1128400000000003,0.852817427718,3.4892770574408383
"N#Cc1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F
",3.11788,0.903123001115,3.8246245772299985
"C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(C(=O)NC2CC2)C1
",2.5482,0.905715044519,2.934234631791904
"COCc1nc(C(=O)OCC2=CC[C@H]3C[C@@H]2C3(C)C)cs1
",3.4387,0.6045146629770001,4.233678229329905
"CCN(Cc1ccc(Br)s1)C(=O)C[NH+](C)CC(=O)[O-]
",-0.8763,0.7290671639920001,4.345437082317179
"O=C([O-])[C@H]1CCCN(c2ccc([O-])nn2)C1
",-1.4835,0.6397428196530001,3.862593084729229
"COc1ccc(CCCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1F
",2.4431,0.785928519809,1.9172164535679477
"Fc1ccccc1[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccccc2)CC1
",2.8119,0.6839460235160001,3.675360955123764
"O=C(C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1)C(F)(F)F
",5.1478,0.45049498699,2.4151143734264315
"C[C@H]([NH2+]CC(=O)N(C)C)c1ccc(Cl)s1
",1.1141,0.8617179225149999,4.076133882030967
"CCOC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O
",2.0236,0.415249052497,2.440053035718
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",3.1244400000000003,0.70511387106,1.9798379978259053
"COc1ccc(-c2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1OC
",4.6104,0.654685470459,1.8925272025613749
"Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c1
",2.88174,0.563796443677,2.8899436200395616
"Cc1cccc(C)c1-n1nnnc1CSCc1nnc(C)n1C
",2.14946,0.716366782463,2.7131920806661416
"COc1cccc(C(=O)N[C@@](C)(C(N)=O)c2cccc(Cl)c2)c1
",2.4791,0.881415301078,2.5404911955415432
"C[C@H](CCO)[NH2+][C@H]1CCc2c(Br)cccc21
",1.7707,0.875268182636,4.353876366498634
"CCc1ccsc1-c1cnc(C[NH3+])o1
",1.7074,0.842823681984,3.5873413549229074
"NC(=O)C1(N2CCCC2)CC[NH2+]CC1
",-1.3365,0.609643496307,4.03901327799983
"CC(C)C[C@@H]([NH3+])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-1.3701,0.6971979761210001,4.816473422979972
"CC[C@H](C)Cn1c(CCCl)nc2c(C)nn(C)c21
",2.90562,0.775405632448,3.4051885126098598
"Cc1csc([C@H](C)NC(=O)CCC[NH+]2CCCCC2)n1
",1.47772,0.8433098161560001,4.190337894650877
"CCC(=O)NN/C(C)=C/C(=O)NCC(C)(C)C
",1.0833,0.504769471428,2.6540805678545425
"CCC(=O)N1CCC([NH+](C)Cc2ccc(SC)c(OC)c2)CC1
",1.8328,0.809845831172,3.8138483727393466
"Clc1ccc(CNc2ncccc2Cl)cn1
",3.3955,0.8359348693950001,2.0725922880573613
"C[C@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1
",2.9577,0.689362991994,3.8255287976566135
"Cn1cnn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S
",1.29519,0.850965805075,4.158604305871236
"C#CC(C)(C)NC[C@H]1CN(C)CCO1
",0.3184,0.673008012866,3.522841956206639
"C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccc2c(c1)OCO2
",1.0165,0.8966925730799999,2.92740117373952
"O=C(Nc1ccc2ncccc2c1)C(=O)NC1CCC(O)CC1
",1.5930000000000002,0.740871625023,2.1420180946521548
"CC(C)[C@H]([NH2+]CC1CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
",2.9892,0.880768660754,3.5705489559254326
"CCC[C@H](C)NC(=O)C[NH2+]Cc1cscc1C
",1.42472,0.76822434927,4.11759387534584
"CS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1
",2.10868,0.889262722509,2.3817972127156217
"O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccccc1)NC[C@H]1CCCO1
",1.7597,0.665621419621,2.7518675399518955
"O=C(Nc1cccc(N2CCCNC2=O)c1)C(=O)N1CCc2cc(F)ccc2C1
",2.2688,0.765998658227,2.4552528733284547
"C[C@@H]1CC[NH+](CCCN2C(=O)CNC2=O)C[C@@H]1O
",-1.7861,0.5524825343240001,5.017063413984479
"O=C(COc1ccc(Br)cc1)NOCc1ccccc1
",3.0759,0.815089448613,1.815916060643426
"CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(C)cc2)c2c(C)cccc21
",3.01694,0.930670976673,2.7237512595247626
"C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)NCC1CCCCC1
",3.4766,0.827776258812,2.5015966147883084
"C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N1CCC[C@H](CCC(N)=O)C1
",3.9781,0.722929758635,3.049226569266194
"COc1cc(-c2ccno2)ccc1S(=O)(=O)NCc1ccco1
",2.4217,0.7437478253450001,2.42656494779901
"CCC[C@@H](CC)Nc1c(F)c(F)nc(F)c1F
",3.6286,0.620767597731,3.2424958066060685
"Oc1cccc([C@@H]2CN(c3nccc(Oc4ccc(F)cc4)n3)CCO2)c1
",3.6915,0.7376615849510001,2.8217953423971065
"COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1
",2.9982,0.688400172174,3.4406081765576295
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)COc1ccc(C3SCCCS3)cc1)C2
",5.2651,0.6986063411929999,4.3190946002216455
"Cc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3ccc(F)cc3)nc(N3CCCCC3)c12
",5.41904,0.443291764599,2.392115053495285
"CC(C)C(=O)Nc1cccc(NC(=O)C(=O)NCC[C@H]2C[C@H]3CC[C@@H]2C3)c1
",3.1621,0.6619710760059999,3.8851560677015353
"COc1ccc(CNC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)cc1OC
",2.9898,0.694625897359,2.462510297008992
"CC(=O)Nc1cccc(NC(=O)CCc2c(C)[nH]c(=S)[nH]c2=O)c1
",2.27061,0.624297145235,2.283880356437571
"COc1ccccc1[C@H]1CCCN1C(=O)[C@@H](C)CCOc1ccccc1
",4.4639,0.705442904092,2.7159475344601156
"CCNc1ncc(COCC2CCCCC2)s1
",3.6718,0.817999692872,2.4286921203020952
"CC[C@H](C)C(=O)Nc1ccccn1
",2.0662,0.772796831355,2.2466505132358776
"O=C([O-])CC1=C(C(=O)[O-])CCCC1
",-1.2531,0.5758452527800001,3.925004585173661
"Fc1ccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)c(F)c1
",0.7655,0.852573644291,4.0177416480506585
"CCc1cc(Cn2cc(N)nn2)n(C)n1
",0.2045,0.797718515747,2.9637572946280937
"N#Cc1cccnc1Oc1ccccc1NCc1cccc2ccccc12
",5.51088,0.5004469599229999,2.113464807991868
"O=C(NCc1ccc([N+](=O)[O-])cc1)N[C@@H]1CCCC[C@H]1CO
",1.9451,0.57409879834,2.828928469180731
"C[C@H](NC(=O)NC[C@H](C)C[C@@H](C)O)c1ccc(S(C)(=O)=O)cc1
",1.8573,0.709195589466,3.140765839150508
"CC(C)Oc1ccc(NC(=O)NC[C@H](C)N2CCOCC2)c(F)c1
",2.4551,0.835253262959,2.656999020718791
"COc1ccccc1COC1CCN(C(=O)[C@H]2CCC[C@@H](C)C2)CC1
",4.0291,0.779561928131,2.882663358096174
"CC(=O)O[C@H]1CC[C@H]2[C@H]3C[C@H](OC(C)=O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C
",4.5024,0.638669961923,4.91290903275738
"CCCn1nnnc1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O
",-0.0122,0.788451242848,3.727078847504858
"CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(F)c2)c2c(n(C)c(=O)n(C)c2=O)N1
",2.2537,0.7968085131199999,3.0540626669967974
"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NC3CC3)n2n1
",3.38384,0.7013475598379999,2.315004865645765
"COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@H](c1cccc(Cl)c1)N(C)C2=O
",2.0176,0.821669075945,3.34257224518601
"COCCN1C(=O)CC[C@@H]2C[NH+](Cc3cc(C)ccc3C)CC[C@@H]21
",1.34564,0.893267400208,4.385381479765386
"Cc1cnc([C@H](C)NC(=O)NNC(=O)Nc2ccccc2)s1
",2.54842,0.65351139156,2.7699313908852723
"CNC(=O)c1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1
",3.422,0.750452470274,1.7995632387726257
"CNc1nc(C2CCN(C(=O)Cc3ccccn3)CC2)[nH+]c2c1CN(C(C)=O)CC2
",1.1857,0.828931981746,3.3964078431138613
"Cc1cc(C)n(C[C@@H](C)CNC(=O)NCc2cc3ccccc3o2)n1
",3.38164,0.708367799675,2.8384115118630664
"Cc1nc2n(n1)C[C@H]([NH2+]C[C@@H](O)CN(C)Cc1ccccc1)CC2
",-0.04238,0.769304440651,4.162798019555035
"c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1
",3.7302,0.476903940208,2.4684501116823245
"COc1ccc(-n2nc(C)c3c2C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1
",4.12782,0.57224761877,2.8093197718692355
"COc1ccc(OC)c(/C=C/C(=O)OCC(C)C)c1
",2.9162,0.580098684493,1.9923453932286588
"C[C@H](NC(=O)[C@H]1CC[C@H](C[NH3+])O1)C(=O)N(C)C
",-1.6312,0.659919746355,4.12134656983312
"Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1N
",4.27152,0.45634713846,2.8426542635266103
"Cn1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(=O)c2cccn21
",2.8628,0.505037804969,2.462095579142588
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H](C)Sc2ccccn2)C1
",4.27522,0.7473716831489999,3.330111117774437
"Cc1occc1C(=O)/C(C#N)=C/c1ccc([C@@H]2C[C@H]2C)o1
",4.0943,0.462574822884,3.482787373651436
"CC[C@](C)(C[NH3+])[C@H](O)c1ccc2c(c1)OCO2
",1.1069,0.836146821155,3.869320234038321
"CCc1nn(CC)c(C[C@@]2(C3CC3)CCC[NH2+]2)c1Br
",2.2764,0.8862985093179999,4.389449256824138
"CC(=O)Nc1ccc(CN2CC[NH+](C3CCCC3)[C@H](CCO)C2)cc1
",1.0391,0.731279930991,4.035042204250022
"COc1ccc([C@H](O)[C@@H](C)NC(=O)[C@@H](C)SC)cc1
",1.9848,0.842410279689,3.088657800295361
"CCC(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1
",1.7245,0.796272973026,3.1487367250650724
"C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccc1
",-0.4594,0.729867537792,3.981647667125841
"Cc1ccc([C@H]2C3=C(NC(=O)N2C)c2ccccc2C3=O)cc1
",3.29872,0.8633105190639999,2.856590299514496
"C[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2ccc(O)cc2)C1
",3.5348,0.857671860353,2.965773411455604
"Cc1cc(C)cc(O[C@H]2CCCC(C)(C)[C@@H]2O)c1
",3.62184,0.843578270131,3.218394620124948
"Cc1c(-c2nc(-c3cccs3)no2)sc2nc[nH]c(=O)c12
",3.07152,0.606760344618,2.7481972143792053
"COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
",5.2758,0.447394312402,2.9086801736986505
"COc1cc(C)c([C@@H](C)NC2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)cc1OC
",2.01362,0.7134782660529999,4.367444654284027
"C[C@@H]1CCC[C@@H](NS(=O)(=O)Cc2cccc(N)c2)C1
",2.2669,0.833813183641,2.953005804195863
"CCCN1C(N)=[NH+]C[C@@H]1c1cc(Cl)c2c(c1)OCO2
",0.2307,0.853623721885,3.9917802195720817
"CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl)C(=O)Nc1cc[nH]n1
",3.9896,0.623768648566,3.7072182575228934
"Cc1nc(CCC[NH+]2CCC[C@H]2C(N)=O)cs1
",-0.08327999999999999,0.7952215830120001,4.772868126837013
"NC(=O)COc1cccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
",2.6154,0.6302701249279999,2.084300640293652
"COc1ccc(CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)cc1
",3.4941,0.7265363316760001,1.986902261003593
"CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(C)CC2)CC1=O
",2.327,0.843803648061,2.903285940513758
"CC[NH2+][C@H](Cc1ccccc1Cl)[C@H]1C[NH+](C)CCN1C
",-0.3369,0.7911398080840001,5.193213146021362
"C[NH+]1CCC(N[C@@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)CC1
",0.7501,0.8463749761730001,3.847249137599486
"CCN1CC(=O)Nc2cc(C(=O)NC3CC[NH+](C4CCCC4)CC3)ccc21
",1.1847,0.754015323204,3.615526553553997
"COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1
",3.4555,0.6851656842460001,2.0048941936062534
"NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1
",2.3581,0.886416282694,2.3238542695582063
"O=C(COc1ncnc2ccc(Br)cc12)Nc1ccccc1Cl
",4.0632,0.700266969364,2.021216696050756
"C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc(NC(N)=O)cc1
",4.3172,0.8106763320520001,2.465583685560265
"Cc1ccc(N2C(=O)[C@@H](Cc3cccc(C)c3)S/C2=C(/C#N)C(N)=O)cc1
",3.21502,0.644574146639,2.9118758019881508
"CC(C)CN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC1
",4.0354,0.842417430465,2.138038872180239
"ClCCc1nc2cccnc2n1CCn1cccn1
",2.1093,0.6728973100390001,2.5061879545135284
"CC[C@@](C)([C@@H]([NH3+])c1cc(Br)ccc1F)N1CCOCC1
",2.3721,0.910031105549,3.884290679548732
"Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c([N+](=O)[O-])c1
",3.26192,0.444910060346,1.9988477293631544
"CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1
",0.3591,0.696755115431,4.270987800351594
"Cc1cccc([C@H](CCl)CCC[C@@H]2CCCO2)c1
",4.66672,0.650159140137,3.0517208911067133
"[NH3+][C@@H](CSCc1nccs1)C(=O)[O-]
",-1.2633,0.7055535276520001,4.541500513235878
"COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(O)c1
",2.4897,0.901274514834,1.8427572187057384
"CC[C@@H](CSC)NC(=O)NCc1cccc(OC)c1
",2.636,0.805376956135,2.5878504179271857
"Cc1ccccc1NC(=O)COC(=O)c1ccc(Br)o1
",3.14602,0.858013308234,1.86416359758924
"COc1ccc2nc(Nc3ccc4c(c3)CCC4)sc2c1
",4.5372,0.736540324431,2.0232026775041287
"C[C@H]([NH2+][C@H](C)CC(=O)N(C)Cc1cccc(Cl)c1)C1CCC1
",2.829,0.8171581919679999,3.7205604791062896
"CC1(C)CCCC[C@H]1[NH2+]Cc1c[nH]cn1
",1.4419,0.783352037844,4.520671252335083
"O=C(NNS(=O)(=O)c1cccs1)c1ccccc1F
",1.5105,0.84852434472,2.057475068343095
"O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc[nH]1
",3.8304,0.409187303723,2.372510071935478
"COc1ccc(Cc2nn(C[NH+]3CCCC3)c(=S)o2)cc1
",1.44119,0.857829242895,3.664226974782737
"COc1ccc2c(c1)CCN(C(=O)[C@H](C)n1nc(-c3ccccc3)ccc1=O)C2
",3.0648,0.6798618249130001,2.6780006152394704
"CC(C)(C)c1nc(CC[NH2+]C2CCN(Cc3cccnc3)CC2)cs1
",2.6061,0.85981617052,3.3551858515612585
"COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C(C)C)cc1
",-0.5001,0.774255950068,3.1266013354585485
"CCn1nnnc1/N=C/c1ccccc1OC
",1.4522,0.7544292105679999,2.5450245096270554
"C/C(=C\c1ccc2c(c1)CCO2)C[NH3+]
",1.2667,0.7574592870640001,3.1121655856921384
"COc1ccc2oc(=O)c(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2c1
",3.7245,0.6499780621419999,2.096434269530329
"O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
",3.92,0.7418305846559999,2.0528687310687896
"CC1([C@H]([NH3+])Cc2cccs2)CCCC1
",2.4814,0.792933490794,3.7238090412268807
"C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
",4.0742,0.568456604873,2.2218542295884003
"CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccccc2Cl)NC(=S)N1
",4.4249,0.648054852451,2.6246125488542433
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCOc2ccccc21
",2.7487,0.915459569072,3.8036346041523776
"CN1C2=C(C#N)C(=O)CCN2c2ccccc21
",1.65078,0.678874099755,2.7994069664559404
"C[C@H]1CC(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2S1
",4.6958,0.6890715147600001,2.57223554163312
"COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(SC)SC4=NC3=O)c2C)cc1Cl
",4.69581,0.64282780945,2.9753099919596924
"O=C(/C=C/c1cc(Br)cs1)Nc1ccc(Cl)nn1
",3.6059,0.8436244761239999,2.665599136399156
"COC(=O)/C(C#N)=C\Nc1ccc(S(=O)(=O)NC(C)C)cc1
",1.36568,0.469809473879,2.3747212711372128
"O=C(OCCOc1cccc(Br)c1)c1cc(=O)c2ccccc2o1
",3.7913,0.4760371908510001,2.0771445096756374
"Cc1cccc(C)c1OCC(=O)OCCN1C(=O)c2ccccc2C1=O
",2.52164,0.588461113463,2.051288709695484
"Cc1cccc([C@@H](C[NH3+])S[C@H](C)CCO)c1
",1.78212,0.8018257575229999,3.8925964364287036
"CCCN(CC(=O)NC)C(=O)Cc1cccc(Cl)c1
",1.8671,0.8714243725499999,1.987645689086648
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",1.91958,0.8434215468269999,2.949246930431654
"CCc1ccc([C@H](CNC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)[NH+](C)C)cc1
",2.7525,0.74582404494,3.7365950173974714
"CCCCC(=O)c1c(C)cc(C)[nH]c1=O
",2.36464,0.771012383184,2.292579657265456
"CC[NH+](C)CCNC(=O)N1CCC(CC(=O)[O-])CC1
",-1.9174,0.628018598201,4.2604375174024565
"CC1(C)CSC[C@H]([NH2+]CCC(=O)[O-])C1
",-0.7785,0.7027828757119999,5.474741551348338
"COc1ccc(O[C@H](C)C(=O)N(C)[C@@H](C)Cc2cccs2)cc1
",3.6136,0.75696974104,2.8900987698933656
"CN(Cc1ccccn1)S(=O)(=O)c1ccc(OC2CCCC2)cc1
",3.2237,0.793176347217,2.0889117337559053
"O=C(CNC(=O)c1ccccc1)N[C@@H](CO)Cc1c[nH]c2ccccc12
",1.6175,0.525449662944,2.426181791152249
"CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](N2C[C@H](C)O[C@H](C)C2)C1
",-1.2799,0.729299386283,5.116685813433562
"Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1
",1.02282,0.898417765314,3.5285605375053732
"COc1ccc(-c2cc(C(=O)N3CCC(O)(Cn4cc[nH+]c4)CC3)[nH]n2)cc1
",1.3682,0.7038537180169999,3.3406810489361662
"O=S(=O)(CC1CCC1)N[C@H](c1cccc(F)c1)c1ccccn1
",3.0296,0.8735062509020001,2.805830299514493
"CCC1(CO)CC[NH+](Cc2cc(OC)c(O)cc2Br)CC1
",1.7307,0.7564815953280001,3.9376828777266
"Cc1cc(=O)c(OCC(=O)Nc2nc(-c3cccnc3)cs2)c[nH]1
",2.21932,0.742865513429,2.486380630076976
"C[C@H]1CC[C@H](C(=O)[O-])[C@H]([NH+]2CCN3CCC[C@@H]3C2)C1
",-1.096,0.7266217537090001,5.384994264568538
"CC[C@@H](C)[NH+]1CCN([C@H]2CC[C@H]([NH2+]C)C2)CC1
",-0.9003,0.686676851595,5.906215031371581
"COc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2N=NC(O)=C2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC
",5.6597,0.568989466606,4.057384159941551
"Cc1ccoc1C[NH+]1CC[C@@H](C)[C@H](C)C1
",1.6488200000000002,0.788613459534,5.1590458540492286
"C[C@H](c1cccc(F)c1)N1CCN(C(=O)C[C@H]2CCOc3ccccc32)CC1
",3.9873,0.773631074045,3.0295429571804853
"N#CC(/C=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21)=C(/N)NCCO
",3.3308800000000005,0.504390490459,2.9569856511715398
"Cc1cccc(NC(=O)[C@@H](C)[NH+]2CCC[C@H](c3nncn3C3CC3)C2)c1
",1.71092,0.8659208358380001,4.361742492009238
"COc1ccccc1CN1CCO[C@H](c2cccc(OC(F)F)c2)C1
",3.8701,0.7666953513629999,2.6066754609421547
"Cc1ncccc1NC(=O)C(=O)NCC[NH+](C)C(C)C
",-0.63218,0.6548150977939999,3.717265020156949
"C[C@@H](CCCO)NC(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O
",2.2477,0.825341676113,3.220299995839621
"C[C@H](SCC[NH3+])c1ccc(C(=O)[O-])o1
",-0.3208,0.755382612968,4.7226658428463155
"Cc1ccc(C)c([C@@](C)(O)[C@@H]2CCCc3cccnc32)c1
",4.02604,0.869010893849,3.322900429444272
"CC[S@](=O)[C@@H]1CCC[C@H]([NH2+][C@@H]2CCc3c(Br)cccc32)C1
",3.0796,0.8567291427399999,4.97340208797435
"CC[C@@H](NC(=O)NCc1ccccc1C)c1nc(C(F)(F)F)cs1
",4.42082,0.796509767641,2.8536134972869998
"Cc1cccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)c1
",3.70642,0.688273448249,3.7381419412385473
"O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCC[NH+](Cc2ccc(C#CCCO)cc2)C1
",2.0398,0.527883998896,4.041901319307287
"O=C([O-])CCNC(=O)N[C@@H]1CCOC1
",-1.7855,0.596655190988,3.3482795145996618
"Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)Cc2ccccc2Cl)c1C
",4.14564,0.7116027140919999,2.625786191314882
"O=C1C[C@H](c2ccccc2C(F)(F)F)[C@H]2C(=O)N=C(c3ccccc3)N=C2N1
",3.3106,0.8464997824089999,3.5976671592793714
"C[C@H](NC(=O)c1cc(-c2ccco2)[nH]n1)c1ccc(Cl)s1
",3.8756,0.7410712003479999,2.9676943836592202
"C[C@H]1CCCCN1c1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N
",4.6444,0.637827591361,2.7308946892731645
"Cc1nc(C2CCCC2)sc1-c1nc(-c2ccc(C#N)cn2)no1
",4.0928,0.6881391810840001,2.6912668699240854
"Cc1ccc(-n2ncc(C(=O)N3CC[C@@H](C)[C@H](O)C3)c2C2CC2)cc1Cl
",3.55442,0.873108984082,3.1975512267678083
"NC(=O)c1c(F)cccc1Nc1cccc(N)c1
",2.2504,0.726917055222,1.9872701952226848
"CC(=O)N1CN(CCC2=CCCCC2)Cc2c1sc1c2CCCC1
",4.6434,0.712623070397,2.998168847946061
"O=C([O-])c1ccccc1/C=N/n1cnnc1SCc1ccccc1
",1.8161,0.509439386559,2.6900859908032047
"CC[NH2+]Cc1cnn(-c2ccc(Cl)c(F)c2)c1C1CC1
",2.6255,0.900821416817,3.3199383228639654
"CC1(C)Cc2occc2[C@@H]([NH2+]Cc2ccc(COC3CCOCC3)cc2)C1
",3.7523,0.817819848498,3.874560483585032
"CN(c1ncncc1N)[C@H]1CCSC1
",1.0005,0.800063077533,3.518262887380728
"CCn1c(C[NH2+][C@@H]2CCCc3c2cnn3C)nc2ccccc21
",1.9307,0.8050432246060001,3.746860983962079
"CC[C@H](C#N)NCCCC(=O)NC1CC1
",0.93698,0.622220552639,2.8429239946013247
"CC(=O)C1=CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]12C
",3.8226,0.713026652726,4.268119849975763
"CC1CCN(C(=O)c2cccc(NC(=O)c3ccccc3OC(C)C)c2)CC1
",4.5982,0.7883052406859999,1.9272640198330608
"CS(=O)(=O)Oc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2cccc(F)c2)cc1
",3.3772,0.6784154422600001,2.7065700562304524
"O=C([O-])C1([C@@H]2CCCC[C@H]2O)CCOCC1
",0.0842,0.7449123446870001,3.914057904960172
"COCCN1CCN(C(=O)N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2)CC1=O
",1.558,0.8245967431389999,2.8970891542148696
"CC[C@H](CSC)N(C)C(=O)NCc1cccc2c1OCCCO2
",3.1309,0.854181871912,3.1850636722955583
"Cc1cscc1C[NH2+]C[C@@H](O)C[NH+]1CCCC1
",-0.8404799999999999,0.63905477518,5.746734801896492
"CC(C)c1ccc(OC(=O)C[C@H]2CCCO2)cc1
",3.2845,0.5953359581050001,2.4374832027936257
"C[NH+](C)CCN(C(=O)c1ccco1)c1nc2ccc(S(C)(=O)=O)cc2s1
",1.0841,0.6853980667630001,3.1994179510021223
"CC[C@H](C)[NH2+]CCc1n[nH]c(-c2ccco2)n1
",0.9691,0.794656421433,4.238933859981265
"C[C@H](Oc1ccc(Br)cc1)C(=O)NCCc1c[nH]c2ccccc12
",4.0566,0.6459674941269999,2.3718321959796107
"C[C@@H](c1ccccc1)N(C)C(=O)Nc1cccc(C[NH+](C)C)c1
",2.556,0.872779733478,3.2234678438931934
"CCN(Cc1cc(Cl)ccn1)c1ccccc1F
",3.9006,0.805185517344,2.1986661047249463
"COc1ccc(C)cc1[C@H](C)[NH2+]Cc1cccc(C(N)=O)c1
",1.92712,0.860460333592,3.2573767433646283
"CCn1c([O-])c(C(=O)C[C@@H]2NCCc3ccccc32)c(=O)n(CC)c1=S
",1.95249,0.644652856734,3.582930637306096
"C[C@H](OC(=O)[C@@H]1CCC[C@@H](C)C1)[C@@H]1CCCO1
",2.9234,0.705265345909,3.672160626305813
"O=C1COc2cc(OCc3c(F)cccc3Cl)ccc21
",3.6332,0.843817092146,2.145384621302368
"O=C1C[C@H](C(=O)N2CCOC[C@@H]2CCO)CN1c1cc(Cl)cc(Cl)c1
",1.9561,0.862538409206,3.2505514350192515
"[NH3+][C@@H](CSc1ccccc1F)[C@@H]1CCc2cccnc21
",2.6533,0.8759278129320001,3.708347081767204
"CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2F)CC1
",3.3209,0.7687294518440001,2.04135999221511
"CS(=O)(=O)N1CCC(NC(=O)c2ccc(C(F)(F)F)nc2)CC1
",1.2542,0.899476158963,2.2619789789291698
"CC(=O)N[C@@H](C(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1)C1CCCC1
",4.5855,0.609351575365,2.5419060001974056
"CCC(CC)[C@H](CNC(=O)c1cnc2c(C)cccn2c1=O)[NH+](C)C
",0.68202,0.789241618651,3.747082135150301
"C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)cc1OC
",1.6618,0.557302154543,3.1421985327635147
"CCCn1nc(C)c(CNc2ccc(OCC)cc2C)c1C
",4.22916,0.7982454489399999,2.121183382407437
"Cc1cccc(O[C@H](C)C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1
",1.45572,0.922569990047,3.1270908638091934
"C[NH+]1CC[C@@H](NC(=O)NCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1
",0.0119,0.711583751015,4.239814046680683
"CCCCN1C(=O)/C(=N\NC(=O)COc2cccc3ccccc23)c2ccccc21
",3.8858,0.590979116351,2.1890268178840793
"C[C@@H](CS(C)(=O)=O)NC(=O)CCN1C(=O)CCc2ccccc21
",0.9052,0.848009457679,2.6966406460909944
"CCC[NH2+][C@H]1[C@H](S(=O)(=O)C(C)C)CCC1(C)C
",1.3402,0.821634674267,4.866813493969879
"Cc1ccc(CCNC(=O)c2cc(C)c3c(=O)[nH]c([O-])nc3n2)cc1
",0.98104,0.747675413425,2.760722225187632
"CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
",3.279,0.852035386902,1.6710716411057032
"Cn1ncc2c1CCC[C@H]2NC(=O)NC[C@H](O)COc1ccc(F)cc1
",1.6757,0.735417003614,3.109008607225189
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2cncn2)c(F)c1
",2.216,0.884880601739,3.6223579197271687
"CC(=O)c1cccc(C[NH+]2CC[C@]3(CCC[NH+](Cc4cccc(C)c4)C3)C2)c1
",1.85152,0.7683747408120001,5.416815902719884
"CCC1(CC)C(=O)NC(=NNC(N)=S)NC1=O
",-0.857,0.313040401249,3.5100850433790183
"CC[C@H](NC(=O)N[C@H](c1ccccc1)C(C)(C)C)c1c(C)nn(C)c1C
",4.5746400000000005,0.787643341685,3.211656721273303
"COc1cccc(N[C@@H]2CCS(=O)(=O)C2)c1
",1.2942,0.876050919886,2.471005392421535
"O=S(=O)([N-]c1ccc2nc(C3CC3)oc2c1)c1ccc(Cl)cc1
",4.7527,0.651820915564,3.1778540925004606
"COC(=O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1
",4.2079,0.372679913095,3.298432720699468
"O=C(NCc1ncc(-c2ccccc2)o1)N[C@@H]1CCC[C@@H]1CO
",2.3018,0.7911488947390001,3.027470924744112
"O=c1[nH]c2ccc(-c3csc(NC[C@H]4CCCO4)n3)cc2[nH]1
",2.5706,0.68909415719,2.9118687949700206
"C[NH2+][C@H](c1ccc(OC)c(C)c1)[C@@]1(C)CCCO1
",1.80702,0.890387660419,4.110507624834524
"FC(F)(F)c1[nH]nc2c1CN(Cc1ccccc1)CC2
",2.9868,0.908130586652,2.5317190342578346
"CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
",3.4767,0.679248400085,2.0603927587411497
"CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1
",0.2825,0.804800521785,3.662239906904317
"COc1c(C)cccc1CN1CCO[C@@H](c2cc(C(=O)N(C)CCO)c3ccccc3n2)C1
",3.18962,0.5884456334570001,3.0469028724549574
"Cc1ccc(F)c(Br)n1
",2.29162,0.5725874810189999,2.4410510841486333
"Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1
",4.27902,0.5444980681889999,2.1985325777456737
"[NH3+]C1CC(c2ccccc2F)C1
",1.3136,0.658557779802,2.8556758271421034
"O=C(CS(=O)(=O)C1CCCC1)NCc1cc(F)cc(F)c1
",1.9384,0.907685919153,2.3730221350210283
"C[C@H]1CCOCCN1C(=O)NCc1ccc(-n2ccnc2)nc1
",1.5877,0.941687531977,2.939479353652091
"CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCc3cccnc3)c12
",3.14252,0.668759487116,2.7954838910569753
"Cc1cc(Br)ccc1N1C[C@H](C)CS1(=O)=O
",2.54342,0.797918385669,3.2131649630834334
"Cc1nc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc1C(=O)OCC(C)C
",3.71592,0.562342910833,2.4747031337576537
"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)c1ccccn1
",3.3763,0.8970743695669999,3.0816254073641094
"CC(C)[C@@H]1C(=O)NCC[NH+]1Cc1cc(F)cc(F)c1
",0.5041,0.839742520407,4.492433698580145
"CC[C@H](C)NC(=O)c1sc(C)cc1OC
",2.59342,0.856005175378,2.6533273435694302
"C=CCN(C(=O)c1cccc(NC(C)=O)c1)c1nc(-c2ccccc2)cs1
",4.6013,0.6104340820709999,2.1800228649349247
"O=C(N[C@@H](C(=O)[O-])c1ccccc1)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1
",0.2047,0.574292743804,3.978714037762997
"Cc1ccc(Oc2cccc(C(=O)Nc3nccs3)c2)nn1
",3.28612,0.786028892474,2.19895556872522
"CCCCC(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
",3.885,0.667558971335,2.225868255495035
"Cc1nc(-c2cnn(C)c2)sc1C(=O)Oc1cc(F)cc(Br)c1
",3.97282,0.479486081329,2.535923667204603
"CC(=O)Oc1ccc(C(=O)NNC(=O)c2cccnc2)cc1
",1.0817,0.508649995147,1.84550499490388
"Cc1c(F)cccc1NC(=O)NCCCC[NH+]1CCC[C@@H](C)C1
",2.35062,0.692522086022,4.049522338680348
"Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)N1CCO[C@H](C)C1)C2
",-0.51948,0.847770891401,4.55433041640646
"NC(=O)c1ccsc1NC(=O)COC(=O)c1cccc(-n2cccc2)c1
",2.4332,0.651232126289,2.268861921896093
"Cc1cc(C(=O)NCC2CCN(C(=O)Cc3cccs3)CC2)no1
",2.25562,0.902061612142,2.3193277872676106
"CCc1nc2n(n1)[C@@H](CC(=O)Nc1ccccc1OC)C(=O)N2
",1.3711,0.8774619503409999,3.1416421338340204
"N#Cc1cccc(NS(=O)(=O)c2ccccc2F)c1
",2.49818,0.934855731439,1.8447981452661717
"Fc1cccc([C@H](C[NH2+]C2CC2)Cc2cccs2)c1
",2.9393,0.8276379791680001,3.6776767696886314
"CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1
",2.74268,0.67909216252,2.36558540121513
"CNC(=O)CN1CCN(C(=O)c2nc(C)n[nH]2)CC1
",-1.38308,0.7431396346979999,2.6087897272690754
"C[C@H]1CC[C@H]([C@H](O)C2([NH+]3CCCC3)CCCC2)C[C@@H]1C
",2.4111,0.815285163156,5.230385194107707
"CC(C)(C)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
",5.2393,0.376775920669,2.3806361958997915
"CC(C)c1ccc([C@H]2C[C@@H]2C(=O)N2CCN(CC(N)=O)CC2)cc1
",1.543,0.899281178169,2.8368711888257394
"Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3nnc(CCNC(=O)c4ccccc4Cl)s3)CC2=O)c1
",3.77244,0.501392774779,2.8221807979577593
"Cc1ccc([N+](=O)[O-])c(C)c1OCC(N)=O
",1.07574,0.619038488437,2.1743221017219567
"O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(-n2cc(Br)cn2)nn1
",2.3169,0.527335262487,2.5019251828701545
"COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1
",1.3139,0.881872950572,1.9058848279188891
"Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C)c3)c(C)nc2C)c1
",5.603280000000002,0.445081181301,2.191821285485444
"C=CC[NH+](CC(=O)[O-])[C@H](C)c1ccc(F)cc1O
",-0.5869,0.693854079512,4.810627547911446
"COCC[N+]1=C(C)C[C@@H](C(=O)CSc2nccc([O-])n2)[C@H]1C
",0.7396,0.425408708672,4.6516246657393285
"CC(C)[NH+]1CCC(N2CCN(CC3=c4ccccc4=[NH+]C3)C[C@@H]2CCO)CC1
",-2.6246,0.528555135355,4.8347789916503965
"Cc1nc(C[C@H]([NH3+])[C@@H]2COc3ccccc3C2)sc1C
",2.16424,0.944268164584,3.803410812047812
"CNC(=O)Cn1ccc2ccc(NC(=O)Cc3cccc([N+](=O)[O-])c3)cc21
",2.4767,0.515739732318,2.232117054955431
"Cc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CC(O)C3)[C@H]4C2=O)cc1
",0.52262,0.802758313214,4.866938387401278
"CCn1nc(C)cc1C(=O)Nc1nc(-c2ccco2)cs1
",3.1802200000000003,0.791423475559,2.363298235816785
"O=C(c1ccc(-c2ccccc2)cc1)N1CCN=C1SCc1cccc(F)c1
",5.2379,0.588075732874,2.166419927401876
"COc1ccc(OCCCC(=O)N[C@@H]2CCOc3ccccc32)cc1
",3.4942,0.7658598209630001,2.3816733798041145
"CCn1c(CC[NH3+])nnc1Sc1ncnc2ccc(F)cc12
",1.3159,0.7250294802609999,3.046092587955988
"CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccccc1F
",2.9263,0.7757320536139999,2.6047917303337758
"CC[C@H](C(=O)Nc1cc(Cl)cc(Br)c1O)N1CCCC1=O
",3.1476,0.7834767953980001,2.962416326979058
"Cn1ncnc1NC(=O)NCCCC[NH+]1CCCC1
",-0.6045,0.6274057062,4.087833838629412
"C[C@H](Nc1cc(F)cc(F)c1)c1cc(F)ccc1O
",3.9826,0.850363698921,2.5446913635563018
"C=CCNC(=O)/C(C#N)=C\c1ccc(OCC)cc1
",2.29448,0.483163703454,2.1854605545549965
"CC(C)[C@H](NC(=O)c1cccs1)C(=O)NN1CCOCC1
",0.8659,0.8593715645829999,2.822334175054266
"C[C@H]1COC2(CCN(Cc3cc4ccccc4s3)CC2)O1
",3.6287,0.8235529303229999,3.4775361146282058
"Cc1cc(CCl)cnc1N(C)c1ccccc1
",3.89672,0.738971387411,2.2602290818405564
"CC[NH2+]Cc1ccc(OCC(=O)Nc2ccccc2)cc1
",1.7874,0.8204669090569999,2.452173254732296
"CN(c1cc(C[NH3+])ccn1)C1CCCC1
",1.2023,0.8172185767899999,3.0773613835624136
"C=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(C(=O)NCCC)c1
",2.8916,0.821586431358,2.0299632088015844
"CC(C)NC(=O)CCNC(=O)[C@@H]1C[C@@H]1c1cccc2ccccc12
",2.9742,0.849663758514,2.762228749438963
"C[C@H]1CC(N)=C(C#N)C1(C#N)C#N
",0.79614,0.5932480297820001,4.248328793778864
"CC(=O)N[C@@H](CC(=O)N[C@H](C(N)=O)C(C)(C)C)c1c(F)cccc1F
",1.5483,0.728109759409,3.2384115533624485
"O=C(Cc1ccc2ccccc2c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
",3.5982,0.648857604213,2.5435738634452694
"C[C@H]1CCC[C@H](NC(=O)CN2CC[NH+](C/C=C/c3ccco3)CC2)C1
",1.1882,0.823513636416,4.2837055340708865
"CC[C@@](C)(C[NH3+])[C@](C)(O)Cc1ccc(OC)cc1
",1.6469,0.8153079046230001,3.7039708171422165
"CS(=O)(=O)NCC[NH2+]Cc1ccc(C(=O)[O-])cn1
",-2.9423,0.53789826955,3.9643535735586335
"Cc1cnn(CCCNC(=O)N2CCCC[C@H](N3CC[NH+](C)CC3)C2)c1
",-0.02398,0.744123396205,3.844099944998405
"Cc1ccccc1CC(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C
",3.05322,0.911119636898,2.560857553231056
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)Cc2cccc(Cl)c2)cc1
",3.46012,0.74716092949,2.4971354942958417
"CC(C)CC[C@@H](C)NC(=O)Nc1ccc([S@@](C)=O)c(F)c1
",3.5093,0.8247495424179999,3.1491301929011524
"Fc1cccc(Oc2nc(-c3ccncc3)nc3c2CCC3)c1F
",4.0978,0.700062559821,2.4081881886054024
"Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-n3cccc3)cc2)c(C)c1
",3.59924,0.634223931286,2.101179743284828
"COc1cccc(CNC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1
",4.2518400000000005,0.41510653141,2.334055249196151
"NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCC2
",2.3328,0.569400276703,2.4045641710521832
"O=C(C=C1CCSCC1)NC[C@H](O)C[NH+]1CCc2ccccc2C1
",0.5581,0.6956155325910001,4.65915124459087
"CCCN1CCO[C@H]([C@H](O)Cc2cc(C)cc(C)c2)C1
",2.3176400000000004,0.89759473735,3.1425095107175647
"CC1(C)O[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
",0.9718,0.612195797491,4.009436802105946
"CN(C)/C=C/C(=O)Oc1ccc(Cl)cc1
",2.3207,0.449919988062,2.1225987848451933
"COC(=O)c1sc(NC(=O)Cc2csc(C(C)C)n2)nc1C1CC1
",3.5682,0.7723902529800001,2.613473363430579
"O=C(NC[C@@H](O)c1ccco1)c1csc2c1CCCC2
",2.6833,0.906311153976,2.9245522880614594
"Cc1ccc2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2c1
",4.3654199999999985,0.5121810802610001,2.1143165712286294
"Cc1ccsc1[C@@H](C)[NH2+]CC1CCC(C(N)=O)CC1
",1.97262,0.856113791012,3.8415673990592616
"Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1
",0.99354,0.473272162377,3.3222285151034288
"CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21
",3.8521,0.678806663329,3.1555332832473386
"O=C(COC(=O)c1ccnnc1)Nc1ccc(C(F)(F)F)cc1
",2.2909,0.873968669242,2.13158784989691
"CC(C)CNC(=O)CNC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1
",0.2614,0.6849373641,3.9876043690783223
"CC1CCC(NC(=O)CCc2nc(C(C)(C)C)no2)CC1
",2.9946,0.916806192352,2.352453434755777
"CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])cc1
",1.6895,0.5761148642180001,2.182306230563446
"CCC[C@@H](C(=O)Nc1ccc(C)nc1C)/C(N)=N/O
",1.79964,0.328802144865,2.9826035981542827
"C[C@H](C#N)Sc1nc(-c2ccccc2)cs1
",3.81428,0.748815179902,2.6924719476054837
"C[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccccn1
",2.3044,0.911327986814,2.2010536841245614
"Cc1ccoc1[C@@H](C)[NH2+]C1CCN([C@@H](C)c2ccncc2)CC1
",2.83302,0.916484993819,4.135537034753507
"O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCCCC1
",5.0751,0.8054195806929999,1.8929565449523744
"O=S(=O)(N[C@@H]1CCCOc2ccc(F)cc21)c1ccc2c(c1)OCCCO2
",3.1792,0.854574086736,2.8212071392662565
"CC(C)Oc1ccccc1NC(=O)C(=O)NCc1ccncc1
",2.1237,0.831828001119,1.9608176427963182
"CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C
",3.44472,0.636199608477,1.967071744127681
"CCS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(C)nn2C)C1
",1.4574200000000002,0.833844365511,3.4662722542880413
"O=C(NC1CCCCCC1)N[C@H]1CCSc2c(F)cccc21
",4.3846,0.759539922677,2.8068800338753466
"CCCCOc1ccc(C(=O)NCc2ccccc2Cl)cc1
",4.4489,0.7331076892899999,1.5843365439999442
"CCc1nsc(N2C[C@@H](C)C[C@@H]2c2ccccc2F)n1
",3.8271,0.833663823249,3.3748067634648167
"CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCc1ccccc1N1CCOCC1)C(=O)C2
",2.338,0.785708060841,4.061272830371252
"COc1cccc([C@H]2CCCN2C(=O)Nc2ccc(N3CCCC3=O)cc2)c1
",4.191,0.8322757295000001,2.525349931821337
"C=CCN1C(=O)/C(=C/c2cccc(C)c2)S/C1=N/c1nnc(C)s1
",3.94494,0.593902942312,2.7187549759357186
"O=C(CCc1nc2ccccc2[nH]1)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1
",0.3051,0.654869517152,2.7817593795098374
"c1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1
",4.8731,0.539463574075,2.2274774184577435
"Cc1csc(C2([NH2+]Cc3cnc(-c4ccsc4)s3)CCCC2)n1
",4.16942,0.711248408565,3.7829952028380873
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Oc2cccc(OC)c2)C1
",-0.3015,0.802639008787,4.233576543684596
"Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)on3)CC2)c1
",2.82282,0.8685180329279999,2.1891621505962107
"Cc1nc(Nc2ccc(OCC3CCOCC3)cc2)c2cc[nH]c2n1
",3.81532,0.7171326361499999,2.462023585448991
"CCSC1(CNC(=O)Nc2cc(-c3ccccc3)on2)CCOCC1
",3.7654,0.7949141364360001,2.9358895923410278
"C[C@H](Cn1ccnc1)NS(C)(=O)=O
",-0.1792,0.761974580704,3.0019230407084043
"CCc1cccc(C)c1NC(=O)C[C@H]1C[NH2+]CCO1
",0.8482200000000001,0.859183313123,3.6522776554695167
"COc1cccc(C[NH+]2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)c1OC
",3.1035,0.578941569298,3.88544709974157
"NNC(=O)[C@@H]1CC[C@H](CSc2cccc(F)c2)O1
",1.4553,0.37987983066,3.3074385207621266
"CSc1ncc2c(-c3ccccc3)n[nH]c2n1
",2.7418,0.551396494062,2.3485256587636325
"CC[C@@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN([C@H](C)CC)C1=O
",4.7334,0.7323149496439999,3.1151427563863487
"O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccc2[nH]ccc2c1
",3.8888,0.648235832886,2.15649898745529
"C[C@@H]1CCc2sc(C(=O)N3CC[S@@](=O)C(C)(C)C3)cc2C1
",2.8560000000000003,0.790180861584,3.898097983731013
"C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2[O-])cc1OC
",2.8087,0.536751572903,3.0381882125342985
"COc1ccc([C@H](C)NC(=O)CC(C)(C)C)cc1OC
",3.3172,0.883122787948,2.3188841783572407
"O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(Br)o1
",3.9549,0.714209707635,2.592462873920088
"O=C(NC[C@@H]1CCC[NH+]2CCCC[C@H]12)c1cc2ccccc2n1Cc1ccccc1
",3.2668,0.664330499184,4.069676544499122
"CCCN[C@@]1(C#N)CC[C@@H](n2cc[nH+]c2CCC)C1
",2.24168,0.855578152021,4.790157860315847
"CN(C(=O)c1ccc(CN2CC[NH+](C)CC2)cc1)[C@@H]1CCc2ccccc21
",1.7764,0.902209754899,3.4963065475502795
"COCCNC(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)S[C@@H](C)C2
",2.263,0.430590956772,2.965177615753332
"CNC(=S)NNc1ccc(Br)cc1
",1.8699,0.56375667953,2.161666673085749
"O=C(NC[C@@H]1CCC[NH+](CC2=c3ccccc3=[NH+]C2)C1)[C@H]1NN=C2C=CC=C[C@H]21
",-2.9678,0.451428528651,5.840502458830848
"COc1cccc([C@@H](NC(=O)[C@@H](C)c2ccsc2)c2nccn2C)c1
",3.4995,0.7196532477259999,3.161816310425536
"CC(=O)NCCNC(=O)c1cnn(-c2ccc(C)c(Cl)c2)c1C1CC1
",2.57742,0.775397453863,2.29926795858467
"Cc1ccc(C(=O)N(C)C)cc1OCC(=O)NCc1ccc(Cl)cc1
",3.04542,0.8511649116359999,1.8404585940361748
"Cc1ccoc1C(=O)NCc1nc(-c2ccccc2)n[nH]1
",2.3031200000000003,0.769962949861,2.302832271125739
"COc1ccccc1[C@@H]1C[NH+]=C(N)N1c1ccc(Cl)cc1
",1.3052,0.908770452547,3.277691306736143
"Cc1ccc2cc(C(=O)NCCCCC(N)=O)[nH]c2c1
",1.86172,0.705914304747,2.07347293824858
"[NH3+]CCCN(C(=O)N1CCCC1)c1ccc(F)cc1
",1.4799,0.8901113758,2.7561002255758
"CCN(CC)c1ccc(N)c(N)[nH+]1
",0.5113,0.727821952299,3.9317733763824516
"Cc1cc(NC(=O)C(=O)Nc2cn[nH]c2)n(-c2ccccc2C)n1
",1.78944,0.643320372295,2.4265909487864
"CCC[NH+](CCC)[C@@H]1CCC(=O)C1
",0.8129,0.6815752829389999,4.9338274363128
"Cc1nc(C2CCN(C(=O)N[C@H]3CCCN(c4cnn(C)c4)C3)CC2)no1
",1.66952,0.8870350535100001,3.1747935297988006
"COC(=O)[C@H](NCC(F)(F)F)c1cncn1C1CC1
",1.584,0.837699912745,3.2744207927244195
"COc1ccc(-c2nc(CNC(=O)N[C@@H]3C[C@](C)(OC)C3(C)C)n[nH]2)cc1
",2.4831,0.7214374739980001,3.6585867760652464
"CCC[NH+](CCO)C[C@H]1[C@H](N)C(C)(C)OC1(C)C
",-0.1955,0.639562624952,5.512547263411646
"O=C(NCc1ccccc1-n1ccnc1)C(=O)Nc1ccc2[nH]ccc2c1
",2.6085,0.487788411449,2.3687882792674277
"CCc1cccc2c(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c[nH]c12
",3.6966,0.502322268992,3.4282211405876417
"CCCC1=NN2C(=N)/C(=C\c3ccc(C(C)C)cc3)C(=O)N=C2S1
",4.22927,0.8006043169320001,2.7071590956088483
"Cc1ccc(O[C@H](C)CNC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1
",2.33252,0.888330374332,3.417692447550893
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)NNC(=O)C(C)(C)C
",3.06472,0.818955755805,2.232305777936613
"O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1
",5.0797,0.584259997712,2.1926176038342597
"COc1ccc(N2C(=O)/C(=C/c3c(C(=O)[O-])[nH]c4cc(OC)ccc34)SC2=S)cc1
",2.9544,0.477893371958,2.7561839228480807
"Cc1oncc1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
",4.7873199999999985,0.5474438049270001,3.2627214999051706
"CCCC[C@H](CC)CNC(=O)Nc1ccc(C#N)cc1
",3.89618,0.765071091996,2.466218591585521
"CCOc1ccccc1-c1cccc(C(=O)N(C)CCC(F)(F)F)c1
",4.7767,0.716705830287,2.073904747882328
"Cc1cc(Br)cc(C)c1NC(=O)c1nnn[n-]1
",1.46044,0.91573606822,3.545965436177708
"CCCN(C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12)[C@@H]1CCS(=O)(=O)C1
",3.80772,0.585145926326,2.9876741485270606
"Cc1nn(C)c(=O)c(C(=O)NCC(C)(C)c2ccccc2)c1C
",2.10474,0.943743504248,2.2875742642889705
"NC(=O)c1cccc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1
",0.9692,0.870400479685,3.935527885060617
"C/C(=C\c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C
",3.94522,0.509370655277,2.0163339498727595
"COc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCC2)cc1OC
",5.2351,0.570924874366,2.855682141851057
"O[C@@H]1c2ccccc2C[C@H]1CCC(F)(F)F
",3.2348,0.8134764256739999,3.1585646182468863
"Cc1cc2cc(CCNC(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2cc1C
",3.02564,0.529533748923,2.2166188849149453
"O=C(COC(=O)c1cccc(F)c1)NC1CC1
",1.2611,0.811343083673,1.672056434541048
"Clc1ccc(C2([NH2+]C3CCCC3)CCOCC2)cc1
",2.8517,0.8985998528489999,3.4528000424256167
"NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)c1ccccc1
",1.5862,0.771191011219,2.4299295571799053
"C[C@H]1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C[C@H](C)O1
",0.0569,0.6877171346009999,3.4234285765220833
"COc1ccc(-n2c(C)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1
",1.04462,0.533951910841,2.5815865656416843
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
",2.3388,0.644645657064,2.6196289722333006
"C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1
",4.8662,0.6211251383240001,2.8450514243932457
"COc1cccc(CNC(=O)c2ccc([N+](=O)[O-])cc2F)c1
",2.6725,0.677169547441,1.8005200784982325
"[NH3+]C1([C@H]2CCO[C@@]3(CCSC3)C2)CCCC1
",1.8434,0.766686198046,5.249993905503098
"O=C(Cc1cc(F)ccc1F)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",3.7608,0.8175856852940001,2.5746946984387886
"Cc1ccc([C@@H]2CSCCN2C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)o1
",3.20102,0.876552229452,4.290726339405501
"O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)Nc1ccc2c(c1)OCCO2
",3.7323,0.416946003634,2.491210751980196
"Cc1ccc(NC(=O)NC(=O)[C@H](C)N2C[C@H](C)O[C@H](C)C2)cc1
",2.14082,0.8985431250560001,2.996915145581782
"CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(F)c2)c1C
",3.73722,0.377745323532,2.4475811004300354
"O=C(Nc1cccnc1)N1CCN(C[C@H](O)c2ccccc2)CC1
",1.9647,0.906112484945,2.4080358749093773
"CCCCC(=O)N1CCN(c2nc3cccnc3s2)CC1
",2.5301,0.869317969098,2.1811881349340614
"Cc1ccccc1Cc1noc(CSc2ncnc3nc[nH]c23)n1
",2.92742,0.437598810383,2.649542446460224
"CCOC(=O)/C(C#N)=C(\Cl)C(F)(F)F
",2.12828,0.414043140907,3.004927618659172
"COc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc(F)cn2)c(OC)c1
",2.6235,0.8894624330940001,3.719147490455596
"Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1
",4.6783,0.611353863336,3.4728996589961465
"Cc1cc(=O)n(C)cc1NC(=O)[C@H](C)Oc1ccc(F)c(F)c1
",2.37792,0.94058425375,2.6893396180867413
"CC(C)N(C)C(=O)NCc1ccnc(OC(C)(C)C)c1
",2.8087,0.915788289476,2.479319568976344
"COc1ccccc1[C@H](C)NC(=O)C[NH+](C)C1CCS(=O)(=O)CC1
",-0.0357,0.773138864074,3.9808860098256345
"Cc1ccccc1CCNC(=O)[C@@H](C)NC(=O)C1CCCC1
",2.34862,0.8480850650380001,2.2620924330688954
"Cn1cnnc1C[NH+]1CC[C@]2(CCCN(C3CCCC3)C2=O)C1
",0.1551,0.8856996450489999,4.909859873964273
"COc1ccc(CNC(=O)NC[C@@H](C)[NH+]2CCc3sccc3C2)cn1
",0.9806,0.7288320713959999,4.162861435019252
"CC(C)N(CC(N)=O)C(=O)c1occc1COc1ccccc1
",2.1945,0.85067775249,2.2996758306661413
"COc1ccc(N2CCn3c(SCC(=O)Nc4nc(C)cs4)nnc32)cc1
",2.93412,0.628929571369,2.420853772488909
"CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3F)[NH+](C)C)ccc21
",0.7585,0.6772747457930001,3.4824052901382334
"C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc([O-])no1
",0.81638,0.816670737946,3.5480975761891305
"CC(C)c1ccc(CN(C)Cc2cc(=O)n(C)c(=O)n2C)cc1
",1.8394,0.851358592148,2.2494013114353706
"COc1ccccc1[C@H]1CCCN1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
",4.45,0.726318043621,2.4322118948796088
"CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@@H]12
",1.7252,0.622605188681,3.6545037758939363
"O=C(NC1CCCCC1)[C@H]1SC(=S)n2c1nc(=O)c1cc3c(cc12)OCO3
",2.495,0.770803317172,3.5001160150059007
"Brc1cccc(-c2csc(Nc3cccnc3)n2)c1
",4.7112,0.721214991781,2.0376983940739692
"Cc1cccc(C)c1-n1nnnc1CS(=O)(=O)[C@@H](C)c1c(F)cccc1F
",3.23334,0.655705424769,3.204836517164864
"C[C@@H](C[C@@H]1CCCCC[NH2+]1)[NH2+]CC(C)(C)C
",0.8805,0.72721875521,5.545440142722409
"CC[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc2c(c1)NC(=O)CN2CC
",3.5058,0.8895176113,3.354225500953317
"CCOC(=O)c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
",4.3587,0.561214638105,2.7429050118264597
"Cc1nn(C)c(C)c1[C@H](C)NCCc1nc2c(F)cccc2n1C
",2.95604,0.7753862754269999,2.997758252531753
"O=C(Nc1ccccc1)N1CCCC[C@@H]1[C@H]1CCC[C@@H]1O
",3.234,0.863709281529,2.981038665171265
"Cc1cc2ccccc2n1CCC(=O)N(CCO)[C@]1(C)CCS(=O)(=O)C1
",1.73792,0.836648819416,3.4242921757676354
"CCC[C@@H](CC(=O)OC)NC(=O)[C@@H]1OCC[C@H]1C
",1.2594,0.7360380953839999,3.5800137185370677
"COCCOc1cccc(C[NH+]2CCC2(C)C)c1
",1.279,0.777530625368,3.7758117095809567
"COC(=O)Cc1ccc(C[NH+]2CC[C@H](CC(C)C)C2)s1
",1.9145,0.817974153874,4.519497148080201
"Cc1noc(C)c1[C@H]1CCCN1C(=O)CCc1nc(-c2ccccc2)no1
",3.63774,0.667344466569,2.8538645357159598
"COc1ccc(CCNC(=O)c2cc(C)n(C3CC3)c2C)cc1OC
",3.4295400000000003,0.821283507568,2.0295087612602547
"Cn1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2O3)c(-c2ccccc2)n1
",2.1368,0.947476862175,4.093079120945006
"C[C@@H](Nc1ccc(CO)cc1)C(=O)NCCc1ccc(F)cc1
",2.4773,0.734671820836,2.2554691160825406
"Cc1cnc2nc(Cc3ccsc3)[nH]c2c1
",2.91862,0.7273964232,2.586709522811507
"Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c1C
",4.97823,0.305063684898,2.8796194003089504
"CC(C)(C)OC(=O)NC[C@@H]1CCC[NH+](Cc2ccccc2N2CCOCC2)C1
",1.8428,0.8110368793430001,3.958305243505272
"c1ccc(-n2nnnc2NC[C@@H]2CCOC2)cc1
",1.1107,0.885177919378,2.7717569584497337
"CCN(C(=O)CNC(=O)NCC1CCCC1)c1nc(C)cs1
",2.29382,0.844405439215,2.466292836094945
"O=Cc1ccc(-c2cc(C(F)(F)F)cc(Cl)n2)cc1
",4.2333,0.5857673800559999,2.214554860684279
"C[C@H]1COCCN1S(=O)(=O)c1ccc(CC#N)cc1
",1.16208,0.843276652421,2.7193941044293624
"C[C@H]1CN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1
",3.5592,0.5744930114679999,3.3029527104693166
"C[C@@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc(F)c(F)c1
",1.3562,0.8630518379809999,4.557829646756197
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)CCNC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1
",2.0758,0.740869227304,3.1642721252566783
"C[C@@H](c1ccc2ccccc2c1)N(C(=O)NC[C@H]1CCCO1)C1CC1
",4.2538,0.849324301125,3.0389422042500196
"C[C@@H](NCc1nnc(-c2ccccc2)s1)c1ccc(-c2ccccc2)o1
",5.3159,0.487756403826,2.6604336592841182
"CCOCCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
",1.0204,0.669733155057,2.8467293073591917
"CCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCSCC3)cc2C)cc1
",4.7122199999999985,0.658149631797,2.162258313893432
"O=C(Nc1cccnc1)C1=CC=CN2CCS(=O)(=O)N=C12
",0.5177,0.876752278778,2.9037666973552465
"CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",0.6208,0.812326240866,2.065339524070719
"Cc1nnc(CN(C)Cc2cc(Cl)ccc2F)n1C
",2.54802,0.862525993988,2.305287109204992
"CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2OCCC(C)C)C1
",2.3449,0.816577921804,3.2587521648125524
"Cc1cnc([C@@H](NC(=O)N(C)Cc2nccn2C(F)F)C2CC2)s1
",3.33582,0.848604409884,3.5565176930911955
"COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)cc(C)c1
",4.20134,0.737524699416,2.00051339934746
"COC[C@H](C)Cc1nnc(C[NH3+])o1
",-0.3635,0.705562201223,4.0104774363128
"O=C(Nc1ccc2c(c1)COC2)C(=O)N[C@@H]1CCOC2(CCCCC2)C1
",2.6534,0.7942045451209999,3.6068785462821347
"Cc1ccc(NC(=O)C[NH+]2CCSC(C)(C)C2)c([N+](=O)[O-])c1
",1.25202,0.653081911463,4.094522581952268
"CC(C)(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2Cl)CC1
",2.637,0.804628926456,4.164946956603518
"CC1=[N+](c2ccc(C)cc2)C(SCC(=O)Nc2cccc(C(F)(F)F)c2)=NC(C)(C)C1
",6.0289199999999985,0.5759636894960001,3.031217911747193
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+]CCNS(C)(=O)=O
",0.3138,0.693372985764,4.655357004615729
"O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C(=O)c2cccs2)CC1
",3.3838,0.767593585158,2.3561638226201267
"O=C(NCCN1CCOCC1)C1=Cc2ccccc2OC1
",0.9108,0.90805969363,2.2655617345760906
"Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1
",4.07712,0.691514444489,2.6274851717950387
"Cc1ccc(N2C(=O)C3=C4C[C@H](C(C)C)OC[C@@H]4SC3=NC2=S)cc1
",3.88192,0.715033984707,4.059859127326945
"Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccccc4Cl)n3n2)c1
",3.71702,0.450658770943,2.432841116816902
"Cc1ccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCC3)cc1
",4.448919999999998,0.575591618649,2.6685327321867565
"Cc1nc(-c2ccccc2)c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C
",4.62692,0.7262808877949999,4.005636769095224
"Cc1noc(C)c1COc1ccc(C(=O)N[C@@H](C)c2c(C)noc2C)cc1
",3.96628,0.682617871907,2.8188314942958432
"O=C(Nc1cccc(SC(F)F)c1)C1(O)Cc2ccccc2C1
",3.4697,0.823110266514,2.5467378794827087
"CCc1cc(NC(=O)Cc2cccs2)nn1-c1ccccc1
",3.6774,0.7599004600660001,2.2425644629559858
"CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc3c(c2)OCCO3)CC1
",3.5323,0.5835826858250001,2.2741126731675294
"NC(=O)[C@]1([NH2+]C2CC2)CC[C@H](Oc2cc(F)cc(F)c2)C1
",0.846,0.858938539121,4.3297207954021
"COc1ccc([C@@H](Cc2ccccc2C)NS(C)(=O)=O)cc1OC
",2.84522,0.8287544253010001,2.4796666441401456
"COCc1nc(C(=O)N2CCC[C@@H](n3cccn3)C2)cs1
",1.9633,0.8709498588850001,3.0219181919820457
"O=C(N[C@H]1C[NH+](C(CO)CO)C[C@@H]1C1CC1)c1ccsc1
",-0.8756,0.577863526051,4.772073751840638
"C[C@@H]1CCCC[C@H]1[NH+]1CCC([NH2+][C@@H]2CCCCC[C@@H]2CO)CC1
",1.117,0.675225040537,5.485927172777782
"CCC[NH+](C)C[C@@H]1CCN(Cc2cc(Br)ccc2[N+](=O)[O-])C1
",2.1039,0.592466564714,4.043944211767071
"Cc1cccc([C@H]2CCCC[NH+]2Cc2noc(C3CC3)n2)c1C
",2.87394,0.936552864687,4.287834237550708
"FC(F)n1ccnc1CSCc1nc(-c2cccc(Cl)c2)no1
",4.415,0.626216464155,2.653480332414393
"CC(C)C/C([O-])=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
",1.2295,0.343157421461,2.9518809623000006
"Clc1ccnc(-c2cccc(C3CC3)c2)n1
",3.6744,0.716048533091,2.0922026559503384
"CC[C@H](CC(=O)N1CCOC[C@H]1C(N)=O)c1ccccc1
",1.283,0.897837437773,3.0204675741639573
"C[C@@H](C(=O)NCc1ccccc1F)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
",5.4386,0.382694967943,2.8408607720986367
"CS(=O)(=O)c1ccc(OCCOc2cccc(-n3cncn3)c2)cc1
",2.1286,0.6033317661500001,2.0858031592535653
"Cc1ccn2c(=O)c(C(=O)Nc3n[n-]c(C(F)(F)F)n3)cnc2c1
",1.02122,0.759193230731,3.475933503290717
"CCc1nn(C)c(C[C@]2(C[NH3+])CCCC(C)(C)[C@@H]2O)c1Cl
",1.9777,0.896928650383,4.356059863230821
"CC(C)Nc1ncnc(NNC(=O)c2ccco2)c1[N+](=O)[O-]
",1.555,0.545017003031,2.5542524870732635
"C=C(Br)CN1CCN(c2cc(C)[nH+]c(C)n2)CC1
",1.54314,0.856792854797,3.5736655798380683
"COc1cccc(CN/C([O-])=C/n2ccc3sccc3c2=O)c1
",1.9776,0.731707044029,2.9785397729738343
"Cc1cc([C@](C)(O)CNC(=O)[C@H]2CCCN2C(=O)CC(C)(C)C)c(C)o1
",2.64734,0.838376300948,3.5156990528547656
"O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",4.1402,0.360398265489,2.339908365150288
"SCCCCn1cc[nH+]c1
",1.0122,0.503787866281,4.669645493996468
"N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1
",3.2359,0.38658447688,2.0237228609088405
"CC(C)(C)OC(=O)[C@@H]1N[C@H](C(=O)[O-])C(C)(C)S1
",-0.1123,0.719501163539,4.32137865903737
"C[C@@H]1CCCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)C1
",1.5779,0.8372119918880001,3.0038773840190784
"C[C@@H]1[NH+]=c2ccccc2=C1CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",-0.4951,0.795870416147,4.255135425302061
"Cc1cc2cc(CNC(=O)[C@H]3CCC(=O)N(CCCN4CCCC4=O)C3)ccc2[nH]1
",2.34362,0.735527083618,2.9872230786128267
"N#CCNC(=O)CSc1nc(-c2ccccc2)n[nH]1
",1.20358,0.6380083507859999,2.408239992475565
"C[NH2+][C@H](Cc1c(F)cccc1Cl)c1cscc1Br
",3.7801,0.8390820496170001,3.996219727680504
"O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)NCc1ccccc1
",2.8017,0.8663889674169999,2.050185359909003
"Cc1ccc(-c2cccc(C[C@@]3(C(=O)NC(C)C)CCN(C(=O)C4CC4)C3)c2)cc1
",4.3578199999999985,0.7450429541979999,2.8060452355256817
"C/[NH+]=C(/NCc1cc(C)on1)NCc1ccccc1-n1ccnc1
",0.11452,0.470487525819,3.1989835732207874
"CCSc1ccc([C@H](C)NC(=O)NCc2ncoc2C)cc1
",3.65542,0.776307678451,3.040442805277332
"O=C(Nc1cccc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)c1)C1CC1
",4.5432,0.7965607123980001,2.445135526263874
"CC(C)NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1
",2.9931,0.89239768774,2.7244251706647957
"O=C([O-])CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2
",1.6304,0.440482525224,3.0470589717894185
"CCOC(=O)c1ccc(/[NH+]=c2\oc3c(OCC)cccc3cc2C(N)=O)cc1
",1.4201,0.634897400629,3.057983007174835
"C[C@H](Cn1cccn1)[NH2+]CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21
",-0.8855,0.7431400806649999,4.020340254087508
"C=CCSc1nc(N)c(C#N)cc1C#N
",1.6852599999999998,0.61821904333,2.9207046009802764
"COc1cc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)ccc1OCC(=O)[O-]
",0.906,0.61044234538,2.8916451298622743
"O=C(CCC(=O)c1ccccc1)Nc1ccn(-c2ncccc2Cl)n1
",3.5223,0.671067148815,2.184643543868951
"Cc1nc(CCNC(=O)c2ccc(OCC(F)F)nc2)cs1
",2.46292,0.847849319821,2.4542533820006533
"COc1cccc2cc([C@@H](C)NC(=O)N3CCC(CC[NH+](C)C)CC3)oc12
",2.4586,0.816166815508,3.5561806521905783
"C[C@@H]1Cc2ccccc2N1C(=O)NCc1ccc[nH+]c1N1CCOCC1
",1.9981,0.922870985169,3.629224058358728
"N#Cc1ccc(OCC(=O)Nc2ccccc2N2CCc3ccccc32)cc1
",4.26998,0.699642457874,2.0288212407226998
"C[C@H](CCc1ccccc1F)[NH2+]CCc1nc2cc(F)ccc2n1C
",2.9787,0.695539381189,3.4552050113213535
"[NH3+]C[C@H]1CCC[C@H]1N1CCOCC1
",-0.2708,0.665196702104,3.8417181674749177
"CC[NH+](C1CC1)[C@@H](C[NH3+])c1cccc(OC)c1OC
",0.054000000000000006,0.7530778636069999,4.5996535210653535
"CCCn1nnnc1C[NH+](C)C1CCN(c2ccc(F)cc2)CC1
",0.9059,0.866484245315,3.709507112367572
"C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1
",1.8982,0.482645248476,4.821257114078238
"COc1ncnc(N2CC[NH2+][C@H](C)C2)c1[N+](=O)[O-]
",-0.8347,0.5841321004869999,4.191832650757426
"CC1(C)C(=O)N(CC2(CC(N)=S)CC2)S1(=O)=O
",0.3934,0.767838841832,3.70481219901408
"Cc1cc(NC(=O)[C@H]2CCOc3ccccc32)c2ncccc2c1
",4.048019999999998,0.747145441418,2.6824053254588267
"Cc1nn(C)cc1CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.02872,0.83923379448,2.9861309592690115
"C[C@@H]1CCC[NH+](CCCCNC(=O)Nc2ccccn2)C1
",1.2981,0.699844495628,4.124743163537073
"CC(C)N[C@@]1(C#N)CC[C@@H](N(C)C[C@@H]2CC[NH+](C)C2)C1
",0.26568,0.777037389932,5.434767409786764
"CC(C)N(C(=O)CSc1ncnc2sc3c(c12)CC[C@H](C)C3)C(C)C
",4.5536,0.5413079938440001,3.104387083015734
"CCOC(=O)CN(CC1CC1)C(=O)[C@@H]1SCCc2sccc21
",2.8802,0.741962371822,3.389149256890235
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\[O-])[C@H](C)OCC(C)C
",1.41182,0.322479598781,3.4549351515855
"CCNc1nc2c(s1)[C@@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2
",4.3558,0.8349533925429999,3.1251167043893373
"C[C@@]1(c2ccc(C[NH3+])cc2)NC(=O)NC1=O
",-0.5169,0.609219210171,3.484505742071886
"O=C([O-])C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCO1
",0.5934,0.607551160661,3.1874736914856205
"CCOC(=O)c1nc2ccccc2nc1Nc1ccc(F)cc1F
",3.8283,0.7142046595739999,2.099534613944769
"Cc1noc(C)c1CSc1ccccc1C(=O)Nn1cnc2ccccc21
",4.31734,0.502039570963,2.4612561393528143
"CC(C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
",1.938,0.8161680019840001,1.9709294503916848
"OCc1cn2c(n1)OC(Cl)=CC2
",0.848,0.718628582553,3.970036131543584
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](Sc2nccc(=O)[nH]2)C1
",-1.9036,0.659931235921,5.000222701757601
"C[NH+](C)C1([C@@H](N)c2cnccn2)CCCCCC1
",0.7139,0.789384438995,4.193031619083219
"CC1(C)CC[C@@H](CNC(=O)c2ccc3nncn3c2)c2ccccc21
",3.3143,0.785064377757,3.1289908455575404
"C[S@](=O)CC[NH2+]C/C=C/c1ccc(C#N)cc1
",0.5133800000000001,0.761924723763,4.123106191221454
"C[NH+]1CCN(Cc2ccc(C[NH2+]Cc3cnn(-c4ccccc4)c3)cc2)CC1
",0.4662,0.641479682568,3.7118646345607167
"N#C[C@H]1CCC[C@@H]1NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
",2.29508,0.6843222878569999,3.3871532119873287
"CC(C)COc1ccc([C@H](C)[NH2+]C2C[C@H](C)O[C@@H](C)C2)cc1
",3.3018,0.859713392315,4.079028616301641
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2cc(C)cc3cccnc23)c1
",3.71232,0.62791291324,2.1528755919999405
"Cc1cccnc1C[C@@H](Cl)c1ccoc1
",3.5056199999999995,0.7250109806649999,3.1133385153046707
"CNC(=S)N1CCCN(c2ccc(C#N)cn2)CC1
",0.96968,0.7819769405399999,2.3730797127552865
"C[C@@H](c1cscc1Br)[C@@H](C)Cl
",4.2414,0.663843429697,4.075542232752571
"C[NH2+][C@@H](c1ccc(F)cc1F)[C@@H]1CCOC2(CCC2)C1
",2.5484,0.903864864657,4.574480713505054
"CCOC(=O)c1cccc(NC[C@H](O)c2ccc(Cl)cc2)n1
",3.0572,0.79109257869,2.506852234557728
"Cc1noc(C)c1COc1ccc(CN2CCOC(C)(C)C2)cc1
",3.48124,0.8213256466300001,2.312378505347484
"CC(=O)N[C@@H]1C(=O)N(Cc2ccccc2OCCC(C)C)c2ccccc21
",3.8355,0.7846669800480001,2.688363850571145
"CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(-c3nccs3)c1C)c(=O)n2Cc1ccccc1
",3.17484,0.323275706968,2.7298035732788377
"CC(=O)NCCC[NH2+][C@@H](c1ccccc1F)C1CCCC1
",2.1466,0.746098063624,3.5378328451976824
"CC[C@H](S[C@H](C)c1cccs1)C(N)=O
",2.8062,0.837969073679,3.6198877480975007
"O=C(CCCOc1ccccc1)N1CC[C@](O)(C(F)(F)F)C1
",2.3713,0.848993582354,2.7749744735033417
"O=C([O-])[C@H]1CCCC[NH+]1Cc1cccc2ccccc12
",0.5271,0.900522888857,4.219621087072243
"COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1
",3.6328,0.555393164395,3.1702204279419814
"Cc1ncsc1C(=O)N1CCC[C@H]1c1nc2c(c(C)[nH+]1)CCCN2CC1CCCCC1
",4.27924,0.6827455583300001,3.9228390822140646
"CC(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1
",1.9422,0.875513969865,2.1872188835291464
"C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)o2)C1
",4.203,0.655363128734,3.4339758599204964
"C[S@@](=O)c1ccc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)cc1
",1.1669,0.856930029597,4.467793312803813
"COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(O)c1
",2.151,0.397390177142,2.759236646286737
"COCCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2F)(C(=O)N(C)C)C1
",3.3786,0.6870703182969999,2.977434246514692
"O=C(CN1CCCCCC1=O)Nc1cc2c(cc1Br)OCCO2
",2.5614,0.869598631768,2.2638327799668403
"CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)nn(CC(=O)NC(C)(C)C)c2C)C1
",0.56134,0.746427803564,2.9688630064344115
"O=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)c1ccc([N+](=O)[O-])cc1
",3.5041,0.509577051038,2.1558513746207577
"CC(C)n1nccc1NC(=O)[C@H](C)Sc1ccccc1
",3.5833,0.834629500467,2.5764092509261833
"Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(Cl)c1
",3.36962,0.612696387698,2.2962527752204345
"CC(C)[C@@H](NC[C@H](O)c1ccc(F)cc1)c1cccnc1
",3.241,0.843799532538,2.844302254737622
"C[NH2+][C@@H]1C[C@@H](C)CC[C@@H]1C(C)(C)[C@@H]1CCOC2(CCC2)C1
",3.3599,0.832359049184,5.393565371095298
"Cc1sc(NC(=O)Cc2ccc(F)cc2)nc1-c1ccc(F)cc1
",4.57792,0.719537690102,1.896148867338434
"Cc1cc([C@@H](C)NC(=O)[C@@H](C)c2ccsc2)c(C)s1
",4.4073400000000005,0.850753049129,3.2501221601186066
"Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(C(=O)CCc2cccs2)C1
",2.4602,0.654278672222,3.114054349213076
"COc1cccc(CNC(=O)C2(N3C[C@H](C)O[C@H](C)C3)Cc3ccccc3C2)c1
",2.9582,0.839198015416,3.2761657135056317
"CC1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
",4.387,0.673544800593,2.1625342620668317
"CC(=O)N1CCc2cc(-c3csc(NC(=O)C(C)C)n3)ccc21
",3.3136,0.922826692424,2.2268840037430664
"COC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Br)c2C#N)C1
",3.75908,0.77883077625,2.3729765109019176
"CCCNC(=O)Cn1nc(-c2ccccc2)c2ccccc21
",3.2295,0.7725212238179999,1.8654276841098338
"Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3cc(C)n(C(C)C)n3)sc2c1
",2.79026,0.688024427895,3.415425965715295
"COCC[C@]1(C)O[C@]1(C(=O)OC)C(C)C
",1.3796,0.5197955814949999,4.003060773267828
"CCC[C@@H]1NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O
",3.1379,0.726240488944,2.5180741876025348
"Cc1c(NC(=O)c2cc(F)ccc2O)cccc1C(=O)N1CCOCC1
",2.56442,0.8819860263420001,1.9852785937839967
"CCc1ccccc1NC(=O)[C@@H](C)N1CCO[C@H](C)C1
",2.2967,0.918746381882,2.6934911041241563
"CSC[C@H](C)N(C)C(=O)c1ccc(N(C)C)cc1F
",2.7152,0.826472845152,2.9686532452131065
"CC(=O)NCc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1
",3.5551,0.388825057289,2.2817620565125782
"C[C@@H]([NH3+])c1ccccc1O[C@H]1CCO[C@]2(CCSC2)C1
",2.423,0.931026812051,4.790282833083199
"Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1c[nH]c2ncccc12
",4.09442,0.7166247984899999,3.4236097270669408
"CSc1nc2nnc3c(=O)n(-c4cccc(Cl)c4)ccc3n2n1
",2.1987,0.520193354284,2.703773339407398
"Cc1cccc(N2CCN([C@H](c3nnnn3Cc3ccccc3)C(C)C)CC2)c1C
",3.85754,0.604560709864,2.754192309382056
"CN1CCC[NH+](Cc2cc(Cl)ccc2N)CC1
",0.6426,0.773908821839,4.166646575836838
"O=S(=O)(C1CC1)N1CCC([NH2+]Cc2ccncc2)CC1
",0.1016,0.860414263004,3.5059441354724097
"C=Cn1cc(C[NH+]2CC[C@@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1
",0.69008,0.8292901956219999,4.509597973480791
"COc1ccc([C@H]([NH2+]Cc2csc(-c3ccsc3)n2)C(C)C)cc1
",4.3409,0.652848336603,3.585166644140146
"C[C@@H](O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1
",1.3687,0.809302676021,2.885949530664277
"CC(C)NC(=O)NC(=O)[C@@H](C)N1CC[NH+](CCc2ccccc2)CC1
",0.0523,0.700319476892,3.6680052961069904
"CSc1ccc2c(C)cc(N3CCO[C@@H](C(F)(F)F)C3)nc2c1
",4.03262,0.7418613470290001,3.1542370746624235
"NC(=O)c1ccc(-c2nnn(CC(=O)NCC3CCCCC3)n2)cc1
",1.1355,0.826793840484,2.1993050823304903
"CN1C(=O)c2cc(NC(=O)Cn3cc(Br)cn3)ccc2Oc2ncccc21
",3.0616,0.684834708119,2.6040028849149444
"COc1ccc2ccccc2c1CN(C)[C@@H](C(N)=O)c1cccc(F)c1
",3.6459,0.7173356074889999,2.6068967331965087
"CCO[C@@H]1C[C@@H]([NH+](C)CCn2c(=O)oc3cccnc32)C12CCCC2
",1.242,0.8650661074339999,5.037450833550102
"CCN1CC(=O)Nc2cc(C(=O)N[C@H]3CCO[C@@H]3c3ccccc3)ccc21
",2.725,0.869759399322,3.2631500660060753
"Cc1nnc(N(CCC(C)C)C(=O)c2ccc(Cl)cn2)c2ccccc12
",4.67952,0.626591764847,2.5484794367766224
"Cc1ccoc1/C([O-])=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1
",2.10262,0.639038488346,2.887317620550512
"CSc1ccccc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1
",4.669,0.617956117859,2.136964248498309
"Cc1sc2ncn(CC(=O)N[C@@H](c3ccccc3)C(C)C)c(=O)c2c1C
",3.58834,0.728899052745,2.67550756038302
"CC[C@H](C(=O)NCCOC)N1C(=O)CCCc2ccccc21
",1.8971,0.821670045635,2.711520720910088
"CC[C@@H]([NH3+])[C@H](c1cc(Br)cs1)N(C)CCS(C)(=O)=O
",1.5486,0.799453565132,4.263455911597896
"CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2cccc(Cl)c2Cl)C1
",4.1104,0.763539076456,3.523084990188428
"Cc1cc(C)n2c(C[NH2+][C@@H]3CCCc4ccc(F)cc43)cnc2n1
",2.62624,0.8019947930410001,3.932448249491317
"CC(=O)Nc1ccc(NCc2cn3c(C)cc(C)nc3n2)c(Cl)c1
",3.57004,0.7408351435330001,2.422002723622624
"C/C(=C(\C#N)C(=O)NN)c1ccc(F)cc1
",1.11268,0.260310130648,2.537489083577313
"O=[N+]([O-])c1cccc(CSc2nc3ccccc3[nH]2)c1
",3.7634,0.436554698125,2.015689800696478
"CC(=O)c1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
",4.38302,0.363539852325,2.1255490387610987
"c1ccc([C@@H](C[C@@H]2CCOC2)[NH2+]C2Cc3ccccc3C2)cc1
",2.8851,0.895651148343,3.8243825805120952
"C[C@H]1CCC[C@H](C)N1C(=O)N1CCC[C@H]([NH+](C)C)C1
",0.9782,0.76502065728,4.453941771753766
"COc1cccc([C@H]2C[NH2+]CC[NH+]2C)c1
",-1.172,0.664036666717,5.109990097610748
"CN1CCO[C@@H]2CN(Cc3ccc(C#N)o3)C[C@@H]21
",0.66608,0.782159832915,3.779317636668845
"COc1ccc(NC[C@H](C)Oc2cccc(C)c2)cc1
",3.88302,0.83638674339,2.2133937650962205
"CCc1nc(CN2CC[NH+](Cc3cc(Cl)c(OC)c(OC)c3)CC2)no1
",1.2033,0.786687222817,3.5174650403992125
"COc1ccc(CN(C)C(=O)CCC(=O)c2cccs2)cc1F
",3.5173,0.7107894020960001,2.103992897973832
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Oc2ccccc2)c1
",4.8342,0.576472069984,2.158214439020826
"Cc1nnc(Cc2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)o1
",3.05772,0.72642707605,2.103452009953468
"Cn1cc(C(=O)Nc2ccc(CC(N)=O)cc2)c(-c2ccccc2)n1
",2.3672,0.7509398114920001,1.955030217758441
"CCC[C@@H](NC(=O)C1C[C@@H](C)O[C@H](C)C1)C(=O)OC
",1.6479,0.7786557042899999,3.2953917369469448
"CNC(=O)[C@H]1CCCCN1C(=O)c1sc2nc(C)nc(C)c2c1C
",2.35726,0.906463888225,2.879686224559725
"COc1cccc(CC(=O)N2CCC[C@@H](c3ccc(Cc4ccccc4)cn3)C2)c1
",4.6297,0.579028290196,2.6007620686925144
"CCc1nc(C)sc1CNC(=O)CCc1nc(-c2ccccc2C)no1
",3.62134,0.669219198764,2.4328490320832032
"CCc1ccc(N)cc1S(=O)(=O)N(C)CC(=O)NC
",0.1977,0.774687691025,2.2829446358322087
"CC(C)C[C@H]1COCCN1C(=O)CSCC(=O)c1ccccc1
",2.8760000000000003,0.713393662603,2.77557964862692
"CCCCC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
",4.2695,0.736582913201,1.7704543883757822
"CCCc1cc(C(=O)Nc2ccc3ccccc3c2)n(C)n1
",3.7781,0.7717628304449999,2.009165115428514
"CC(C)(C)c1nc(CNC(=O)N[C@H]2CCCC2(C)C)no1
",2.745,0.89323658736,3.3127968937806784
"Cc1noc(C)c1CC(=O)NCc1nnc2n1CCCC2
",1.07814,0.92199593259,2.465259005047553
"CC(=O)N[C@H](C)C(=O)NCC1(c2ccc(F)cc2F)CC1
",1.6372,0.874928468106,2.769287900142737
"C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
",4.0367,0.7581091228899999,2.8038827518904146
"CCn1cc([C@H]2OCC[C@H]2C[NH2+]Cc2ccc(C)s2)cn1
",2.11412,0.891619146686,4.455237236677049
"CC[C@H]1CCCCN(C)C1=O
",1.6549,0.568296672827,2.755978791831973
"CCOC(=O)[C@@]1([NH2+]C)CC[C@H](S[C@@H]2CCC[C@H](C)C2)C1
",2.3459,0.7934643544259999,4.826209977219332
"CCOC(=O)[C@@H](C)n1c(=O)c(C(F)(F)F)nc2cc(C)c(C)cc21
",3.15624,0.7929676417,2.9599820287555314
"CCSc1ccc(NC(=O)C(=O)NCc2nc3ccccc3s2)cn1
",3.0582,0.524964153643,2.3519550823304893
"Cc1ccc2c(c1)N(C(=O)c1ccc(-n3ccnn3)cc1)CCC2
",3.16872,0.718726198063,2.279565331462546
"CCC[C@H](CCc1ccccc1)NC(=O)N(C)CC
",3.4492,0.784743163646,2.5136689955759497
"C[C@H](NC(=O)N1CC[C@](O)(C(F)(F)F)C1)c1ccc2c(c1)OCO2
",2.185,0.863824407388,3.3528286671682928
"O[C@]1(C[NH2+][C@@H]2CCN(CC(F)(F)F)C2)CCCc2ccccc21
",1.4105,0.8859794290880001,4.166609675958455
"CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(C)c2)cc1
",3.94802,0.505405770211,2.7104045462960986
"CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Br)cc1
",4.2777,0.602348127204,1.8363705422046015
"C[C@@H]1CN(Cc2noc(-c3ccc(F)cc3)n2)CC[C@@H]1[NH3+]
",1.328,0.936185764254,3.5390138192747784
"COC[C@H]([NH2+][C@H]1CCCN(c2ccccc2F)C1)C(C)C
",2.0289,0.874069953799,3.9141828284012457
"CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1
",3.0175,0.617111475816,2.324474412540585
"Cc1cccc2[nH+]c(CNC(=O)NCCNc3ccc4ccccc4n3)cn12
",2.52132,0.452200725471,3.213557263236772
"CC(C)[C@@H](NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2)c1nc(C2CC2)no1
",3.714,0.766486270025,4.9559336797432385
"C[NH+](C)CC(=O)N1CCN(C(=O)CCc2nc3ccccc3n2-c2ccccc2)CC1
",0.7734,0.651615623024,2.806175613714757
"CC(C)(C)C[NH+]1CCC(Oc2ccc(C(=O)N[C@@H]3CCOC3)cc2Cl)CC1
",2.3309,0.80510387954,3.910962838425396
"Nc1ccc2c(c1)CC[C@H]2Nc1ccc(I)cc1
",3.9728,0.613349525026,2.6261075501657114
"O=C(CN1CCN(Cc2cccnc2)CC1)N1CCC[C@H](C(F)(F)F)C1
",2.0001,0.817067545423,2.6941637454142047
"C[C@H](Cc1c(Cl)cccc1Cl)NC(=O)CCC(=O)NC1CCCC1
",3.8796,0.739578573748,2.5435659552767707
"Cc1oc(C(=O)N2CCCC(C)(C)CC2)cc1S(=O)(=O)N(C)C
",2.4906200000000003,0.84512979396,2.5053554097960284
"O=C(Nc1ccccc1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
",4.3175,0.8347673205399999,2.3590074468157307
"COc1ccc(N)cc1-c1ccccc1
",2.9444,0.747637321153,1.482525963168854
"C[C@@H](O)C[C@H]1CCC[NH+]1Cc1ccc(N(C)C)cc1
",1.0708,0.8427865909510001,4.5807087863792
"CC[C@@H](C)N(C)C(=O)CNC(=O)c1cccc(C)c1
",1.98172,0.886492116034,2.3770026931769066
"CN(Cc1ccncc1)C(=O)c1ccc(I)cc1
",2.9584,0.788673426711,1.9181077336842216
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(C)cc1F
",3.73942,0.867315382439,2.906476901321703
"Cc1cccc(NC(=O)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
",1.79624,0.8397235297319999,2.3050438412559
"COc1cc(Cl)c(C)cc1NC(=O)CSc1nnnn1-c1cccc(F)c1
",3.50262,0.61539404866,2.196889524591059
"Cc1c(Cl)cccc1NC(=O)N(C)[C@@H](C)c1cccc(O)c1
",4.57892,0.831636305773,2.502272581952269
"O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",4.7341,0.6933225365610001,3.9548990831242015
"Cc1cc(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)no1
",3.31382,0.761200507349,2.349985066433458
"C[C@H]1CCC[NH+](CC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1
",2.1922,0.774739898595,3.57180045753704
"CNC(=O)c1nn(CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
",2.1526400000000003,0.722824823709,2.2792199150911308
"CCCS(=O)(=O)c1ccc(NCc2cn[nH]c2N)cc1
",1.7877,0.759108375376,2.4154135975892395
"Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1
",1.5963200000000002,0.807387759843,2.0475300925807107
"Cc1cc(Cl)ccc1NCc1c(C)n(C)n(-c2ccccc2)c1=O
",4.05834,0.748460168581,2.2094167305112578
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1F
",3.181,0.8961463365729999,2.0894050823304884
"CC(C)(C)[NH2+]Cc1ncoc1[C@H]1CCCCO1
",1.7781,0.880748368776,4.3508465758368375
"CC[NH+](CC)[C@@H](CNC(=O)c1ccncc1Cl)c1ccccc1
",2.1308,0.81869374574,3.548838346851772
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)Cn1ncc(=O)c2ccccc21
",0.5089,0.904998124482,3.1245116021437638
"CCOC(=O)[C@H]1CCCN(c2ncnc(NNC(=O)c3ccccc3)c2N)C1
",1.5952,0.511404417975,2.743274077120484
"CSC[C@@](C)(O)CNC(=O)c1c(C)nc2ccccn12
",1.48652,0.884805353581,3.2154252998772304
"CC(C)C[C@](C)(O)CNC(=O)C1CCC(C[NH3+])CC1
",0.948,0.682260491885,3.4756732814122024
"CC(C)CC(=O)N1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1
",2.1411,0.8946332256380001,2.5664780087283567
"C[C@H]1CCC[C@]2(CC[NH2+]C[C@@H]2c2cccc(Br)c2)C1
",3.6963,0.789107376551,4.8525506038350406
"CCn1cnnc1SCC(=O)c1ccc(OC)cc1OC
",2.2902,0.578422884736,2.1978616126094845
"Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCCCCC1
",3.05384,0.857284892003,2.008454802559632
"CCN(CC)c1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1
",3.1306,0.564488566627,2.8226558908064074
"CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1csc(-c2cccs2)n1
",5.0424,0.579774192639,2.3232404483677698
"COc1ccc(OC)c([C@H]2CCCN2C(=O)Nc2ccccc2Cl)c1
",4.7262,0.819385205179,2.3677846429573237
"C[C@@H]1CCC[C@H](NC(=O)CCNC(=O)c2ccccc2)[C@@H]1C
",2.7474,0.873755227753,2.7525312359981804
"CC1=C2[C@H](c3cccc(OCC(C)C)c3)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
",1.8134,0.802796853028,4.198806921489538
"CCc1c(C)sc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c1C(N)=O
",2.9243200000000003,0.658944023966,2.476381978151444
"Cc1ccc(Cl)c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1Cl
",4.11482,0.702535499955,4.751303204614689
"C[C@@H]1SCCC[C@]1(C[NH3+])N1CCC(C[NH+](C)C)CC1
",-0.2609,0.7727341260089999,5.404033670669013
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
",3.98922,0.410113300001,2.144387266871462
"O=C(c1cc2cccc(Cl)c2o1)N1CCC([C@@H](O)c2ccccc2)CC1
",4.672,0.69701249507,2.6875842526907117
"Cc1c(C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C[C@H]2C)cnn1C(C)C
",3.29022,0.877472754987,3.3335177819517554
"O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1
",2.942,0.267804770626,3.5272314300135044
"CCOC[C@@H]1CC[NH+](CC(=O)Nc2nc3ccc(F)cc3s2)C1
",1.3152,0.84450396506,4.179431440347911
"O[C@H]1CCCC[C@@H]1[NH+]1CCN(Cc2cnn(-c3ccccc3)c2)CC1
",0.8763,0.8810878605760001,4.067265696973514
"C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1
",4.5743,0.626751704163,2.8181896091674687
"O=S(=O)(Cc1noc(Cc2ccccc2)n1)c1ccc2ccccc2c1
",3.7875,0.522458969345,2.127149934807792
"COC(=O)c1cc([C@@H]2CC(=O)Nc3c2c(C(C)(C)C)nn3C)ccc1O
",2.6839,0.802837107799,3.3116281647786234
"CC1CCC(C#N)([C@H](O)C=O)CC1
",1.26628,0.6599354818450001,3.9725740297193934
"CCOc1c(OC)cc(C[NH+]2CCNC(=O)[C@@H]2CC)cc1OC
",0.3958,0.7788868775769999,4.179013433354904
"CC[C@@H]([NH2+]CCCC(C)(C)C)c1cnn(C)c1
",2.2609,0.7596227539589999,4.239596743060918
"Cc1nccn1-c1ccc(C[NH2+][C@@H](C)c2ccccc2N(C)C)cc1F
",3.21042,0.727664836756,3.5943171757676358
"Cn1ncc(SCC(=O)[O-])c(Cl)c1=O
",-0.7243,0.6728555392389999,3.3154502322617843
"CN(C)C(=O)Nc1cccc(CN[C@H](Cc2ccccc2)C(F)(F)F)c1
",4.0433,0.781951958017,2.6716537142291727
"CCc1noc([C@@H](C)[NH+]2CC=C(c3cccc(OC)c3)CC2)n1
",2.0738,0.92182845064,4.217447524263996
"CCN(CC)c1ncnc(Cl)c1[N+](=O)[O-]
",1.8844,0.45149465041,2.5687792726500707
"COc1ccccc1NC(=O)C(=O)N[C@H](c1ccc(F)cc1)c1nccn1C
",2.4121,0.66400931114,2.6116105182110374
"O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cn2c(n1)SCC2
",2.2139,0.6251259570269999,4.201276945923267
"NC(=O)C1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1
",1.1331,0.662484282472,2.2578572383791577
"Cc1csc(CSc2ccc(N)cc2Cl)n1
",3.97942,0.6537121558569999,2.3979177061175623
"CCCCn1ncc(NC(=O)N2CCC[C@@H](C)[C@H]2CO)c1C
",2.61632,0.8755220355840001,3.3366486253862404
"Cc1noc([C@H]2CCCCN2C(=O)[C@@H]2C[C@@H]2c2ccccc2)n1
",3.23532,0.8591223106820001,3.203800564640336
"Cc1ccc(NC(=O)[C@@H](C)Sc2nnnn2C2CC2)c(F)c1
",2.57482,0.8549802049140001,2.6490107912839207
"Cc1cc2c(c(=O)o1)C(c1ccc(Cl)c(Cl)c1)c1c(cc(C)oc1=O)O2
",4.8025400000000005,0.445710452075,2.7774564125405843
"CCOc1ccc(F)c(C(=O)NCc2ccnc(OC(C)(C)C)c2)c1F
",3.8658,0.818313719656,2.4150026205579174
"Cc1cc2ncn(CC(=O)N[C@H](C)c3cc4ccccc4o3)c2cc1C
",4.27674,0.574891303072,2.749181624832083
"CC[C@@H](C)NC(=O)c1ccnc(OC(C)(C)C)c1
",2.7872,0.888192280328,2.647111766142043
"COc1ccccc1Nc1nc(N)nc(CSc2ccccc2C)n1
",3.80672,0.631831568346,2.1973320054074126
"C=C(C)COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1)N2
",5.1736,0.7291856630239999,3.4445400703230518
"C=C(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
",4.1059,0.6191630372770001,1.9597251116823244
"Cc1cc(OCC(=O)Nc2ccc([N-]S(C)(=O)=O)cc2)no1
",1.96532,0.873583706433,3.16711503436204
"O=Cc1ccccc1OCCSc1ccc(Cl)cc1
",4.3236,0.431651930246,1.9282567756923503
"CCN(Cc1cccc(NC(=O)N(C)CCc2ccccn2)c1)C(C)=O
",3.1564,0.818989031109,2.209235390412026
"C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(Cl)c1SCC(F)F
",3.1603,0.62563176789,3.4548610006186737
"C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCc2ccccc21
",2.7259,0.851538660115,3.6867613426792953
"COc1cc2c(cc1NC(=O)[C@H]1COc3ccccc3O1)oc1ccccc12
",4.3731,0.5513360706889999,2.65957703209234
"CNC(=O)[C@@H]1C[NH2+]CCN(C(C)=O)C1
",-2.2259,0.533716219448,4.23353952705684
"C[C@@H](NC(=O)N1CCC[C@@H](O)C1)C(C)(C)c1ccccc1
",2.519,0.897195659824,3.0485433418212
"O=C(Nc1ccc2c(c1)OCCO2)c1cc2cc([N+](=O)[O-])ccc2s1
",3.833,0.550997344592,2.2369858515612595
"CCn1nnnc1NCc1c(Cl)cccc1Cl
",2.6119,0.926309013707,2.3323848510713265
"Cc1cc(F)ccc1CCNC(=O)CCc1nc(C2CC2)no1
",2.68602,0.8487238430419999,2.2575918439797515
"CC[C@H](C(=O)Nc1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1
",4.7928,0.5998888699180001,2.3729050386589456
"O=c1cc(CS(=O)(=O)c2ncccc2Cl)nc2ccccn12
",1.7168,0.733233538381,2.549829808799659
"CCc1nncn1CC[NH2+][C@H](C)Cn1c[nH+]c(C)c1C
",-0.27496,0.783238436457,5.181048811365741
"COc1ccc(OC)c([C@@H](O)Cc2[nH+]ccn2C)c1
",1.1325,0.890829048233,3.7611813322958363
"CC[NH+](CC)C[C@H]1CC[NH2+]C1
",-1.5056,0.525944394033,6.4611570052314775
"Cc1ccc(C)c(OCC[NH+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
",1.60554,0.7916586211900001,3.665998765335994
"C[NH2+]C[C@H]1C[C@H]1c1ccccc1Br
",1.7458,0.836025261434,4.13172822327971
"CS(=O)(=O)[N-]c1ccc2nc(SCc3ccccn3)sc2c1
",3.9484,0.629244882793,3.20954973081313
"COC(=O)c1ccc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)o1
",1.7293,0.671944717863,2.672002616990824
"O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21
",0.7962,0.694238388186,3.878376487508525
"O=C(Nc1ccc(C(=O)NCCc2ccccc2)cc1)NC1CC1
",2.943,0.7577564816940001,1.6358455130201186
"Cc1cscc1C[NH2+][C@H]1CCC[C@@H](C)C1
",2.69862,0.8091916540270001,4.6664140689882085
"COc1ccc(/C=C/C2=[NH+]CCN2)cc1
",-0.2093,0.736375626771,3.419140811111609
"O=C(Cc1ccccc1O)NC[C@H]1CCCC[C@H]1O
",1.602,0.779347528559,2.768486065444049
"O=C1CN(C(=O)c2c(F)cccc2Cl)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1
",5.3164,0.579353958008,2.7281430393448995
"C[C@@H](c1cccc(-c2ccc(C3(O)CC[NH2+]CC3)cc2)c1)[NH+]1CCCC1
",1.6381,0.775831698063,4.581189038115811
"O=C(Nc1ccnn1Cc1ccc(Cl)cc1)[C@@H]1COc2ccccc2O1
",3.3633,0.7509211653229999,2.6487032081562987
"CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NC(=O)CC1CCC1
",3.3763,0.798756658725,3.025331839948312
"C[C@@H](N[C@H]1CCCSc2ccccc21)c1nc(-c2ccncc2)cs1
",5.4829,0.642989570477,3.266727859135676
"CCC1CCC(C[NH2+][C@@H]2CCC[C@H]2[C@@H]2CCCC[NH2+]2)CC1
",2.0508,0.7816318794499999,5.20498003522374
"CCCn1c(=C(C#N)C#N)s/c(=C/c2ccccn2)c1=O
",0.74146,0.850383983492,2.8828848199106574
"CC(C)N(CC(N)=O)C(=O)c1ccc2cc[nH]c2c1
",1.5038,0.880725559323,2.295717286719784
"C[NH2+]C[C@H](C)C(=O)Nc1snc(C)c1C(=O)[O-]
",-1.41718,0.715401116714,4.519163498913762
"Cc1ccc(Cl)cc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",3.4835199999999995,0.750937666158,1.975394787748952
"CSCc1ccnc(NC2CCN(C(=O)c3cnccn3)CC2)c1
",2.4513,0.8986969632009999,2.477753243550458
"C[NH+](Cc1c[nH]nc1-c1ccccc1)C[C@@H](O)CN1CCOCC1
",-0.2155,0.6783690410719999,4.126764651184277
"CC[C@H]1C(=O)N[C@H](CC)C(=O)N1Cc1cscc1C
",2.07212,0.921643584398,3.6359718642606187
"C/C(=C\C(=O)NC[C@H]1CCCO1)NNC(=O)Cc1cccc2ccccc12
",2.2021,0.519279069711,2.8085343582011664
"COc1ccc(-n2nc(C(=O)N[C@H](C)[C@H](CO)SC)cc2C)cc1
",2.03152,0.8036661574449999,3.2672132825529068
"Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cn2)o1
",3.73104,0.7715265714499999,2.2295341785682403
"Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(-c4sc(C)nc4C)o3)CC2=O)cc1
",3.10996,0.716537199076,2.934096204676472
"C[C@@H]1CCCN(C(=O)COc2ccc(Nc3ccccc3)cc2)C1
",4.0675,0.8681162176710001,2.221456973810476
"COC(CNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1C)CSC2)OC
",1.60112,0.579835821163,2.7899148282347834
"CCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc(C)c1
",3.57952,0.352505793402,2.8780305415465786
"CCC[C@](C)(CO)NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
",3.2574,0.705020802717,2.84933863036288
"CCc1onc(C)c1NC(=O)c1c(C)oc(-n2cccc2)c1C#N
",3.36152,0.778320200339,2.98360479021275
"Cc1nc2scc(C)n2c1CNc1ccc(C(=O)[O-])cc1
",1.98824,0.8039266428849999,2.8533033336003566
"C[C@@](N)(C(=O)N1CCCC[C@@H]1CCC(=O)[O-])C(F)(F)F
",0.1773,0.821512707428,3.926885757547657
"COc1ccc(/C(C)=N/NC(=O)c2cc(Cl)ccc2OC)cc1OC
",3.5198,0.615717663835,1.943116788016105
"O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cnc2ccccc2n1
",2.7615,0.390612105874,2.5741395713054778
"CCSc1nnc2n(N)c(=O)c3ccccc3n12
",0.87,0.555260443227,2.4929946115122767
"CC(=O)N=P(N1CCCCC1)(N1CCCCC1)C(C)(C)C
",4.3344,0.68199352305,3.1783908352862804
"COc1ncc(C(=O)Nc2nc3cc(Cl)c(C)cc3s2)cn1
",3.30902,0.780773995259,2.356421372075093
"CC1(C)CCN(C(=O)C23CC4CC(C2)CC(C(=O)N2CCC(C)(C)C2)(C4)C3)C1
",4.09,0.690343789226,4.1843879056959645
"CC[C@@H]([NH2+]CCN1CCCS1(=O)=O)c1ccc(OC)cc1
",0.7452,0.821308129464,3.8651373041285817
"CC1(C)C[C@@H]1NC(=O)[C@@](C)(N)C(F)(F)F
",1.1808,0.7488108249850001,3.782420240723449
"Cc1ccccc1C(C)(C)CNC(=O)NC[C@@H](O)C1CCOCC1
",2.35932,0.748459723865,2.9524986762871035
"Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)Cn2ccc3ccccc32)CC1
",3.18764,0.507130475897,2.4950298574485497
"COc1ccc(OC)c(NC(=O)Nc2cc(N3CCN(c4ccccc4)CC3)ncn2)c1
",3.4644,0.600562142204,2.1760078962420906
"O=S(=O)([N-]c1ccccc1-n1cnnn1)c1ccc(OC(F)(F)F)cc1
",2.955,0.664035773559,3.166389658062185
"C[C@H]1CCC[C@H](NC(=O)/C(C#N)=C/c2ccccc2)[C@@H]1C
",3.5344800000000003,0.664838409037,3.105381704904524
"COc1ccc(C)cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
",5.17686,0.483425347137,2.0976957460427155
"CCN(C(=O)CSc1ccc(-n2nc3c(c2C)CCC3)nn1)c1ccccc1
",3.60462,0.583741194035,2.6556571173122356
"Cc1ccc2c(CC(=O)NCC[NH+]3CCOCC3)cc(=O)oc2c1
",-0.32478,0.762688675862,3.4755358140234627
"O=S1(=O)CC[C@@H]([NH2+][C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1
",-0.9785,0.7360845971709999,5.817521816661103
"C[NH2+]Cc1cc(F)c(OCCOc2ccccc2)c(F)c1
",2.1158,0.7969820451010001,2.769585928124478
"Cn1cc(CN2CCN([C@@H](CO)c3cccc(Cl)c3)CC2)cn1
",1.9247,0.912459881667,2.6844575292078794
"Cc1ncccc1[N-]S(=O)(=O)c1cc(N)cc(Br)c1F
",3.26792,0.8383078267759999,3.553218359494002
"Cc1nn(CN2CCN(C(=O)c3cccs3)CC2)c(=S)n1C1CC1
",2.53441,0.782095564718,2.5611246591936383
"Cc1c(Cl)c(C(=O)N2CCCC[C@H]2C)nn1C
",2.39652,0.773212031562,2.7590756728268038
"CO[C@]1(C)C[C@H](N(C)C(=O)c2ccc3c(c2)C(=O)NC3=O)C1(C)C
",1.8458,0.863979841372,3.663117041294167
"Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](C)CN1CC[NH+](C)CC1
",0.39312,0.7882933675689999,3.8588076790580286
"C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(C(=O)C2CCCC2)CC1
",2.1339,0.701194406833,2.8042855252590275
"N/C(=N/OCCN1CCCS1(=O)=O)c1cc2ccccc2o1
",1.1052,0.389526006021,2.938481598945
"Cc1nc2ccccc2n1CC/[NH+]=C(/N)NC1CCCCCC1
",1.05242,0.454895269115,2.979457338989908
"CN(C(=O)c1nnn[n-]1)[C@H]1CCC[C@H]1C[NH3+]
",-1.6886,0.700247323479,5.383605597267865
"CC[C@H]1COCCN1Cc1cccc(C)c1C
",2.91424,0.7888605331820001,2.6119023450676067
"Cc1ccc(NC(=O)C(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1C(=O)N(C)C
",-0.08507999999999999,0.7500518074220001,3.9369545712189176
"Cc1cc(C)c2c(n1)oc1c(N3CC[NH+](CC(N)=O)CC3)ncnc12
",-0.4219600000000001,0.6959293687199999,3.8986479859057863
"Cc1cccc(CCC(=O)OCc2nnc(-c3ccccc3Cl)o2)c1
",4.37442,0.5873208820019999,2.0640435438689497
"CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c2O1
",3.8788,0.571061402678,2.2135632808574752
"COC(=O)c1sc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C(=O)OC)c1C
",0.51572,0.721226394066,2.4780749744134933
"CCCc1c(C(=O)N2CCO[C@@H](CCC)C2)[nH]c(C)c1C(C)=O
",3.11932,0.808538503144,3.0183549318052805
"COc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)c1
",4.41774,0.502398811195,2.2760917508490213
"Cc1ccccc1[C@@H](C)NC(=O)c1cc(-c2ccncc2)nc2ccccc12
",5.09622,0.524290275734,2.4319242907956955
"CN(Cc1ccccc1)c1nc2nonc2nc1N1CCCO1
",1.7909,0.726244172639,3.073084569353924
"CC(C)(C#N)CCN1CCOCC1=O
",0.78508,0.681090020165,2.788895970307524
"Cc1ncc(C(=O)N(C)CC2CCCC2)c(Br)c1Cl
",4.06812,0.796685868543,2.6119527896783645
"Nc1ccc(OCC(=O)Nc2cccc3ccccc23)cc1
",3.4395,0.7088081949189999,1.634556049494449
"Cc1ccc2[nH]c(=O)c(CNc3ccc(OC(C)C)cc3)cc2c1
",4.23582,0.709003414886,2.047350903537529
"COc1ccc(CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CCC2=O)cc1
",3.4725,0.765967088309,3.478936575876592
"CC[NH2+]Cc1c(C)nn(C)c1N1CCN2C(=O)NC[C@@H]2C1
",-0.97438,0.787494082438,4.150297669187252
"COCc1cccc(C[NH2+]Cc2ccc(F)cc2)c1
",2.2357,0.8486628932189999,2.8325440484196225
"C[NH+](C)CCN(C(=O)c1cnccn1)c1nc2c(F)cc(F)cc2s1
",1.1558,0.7472676030490001,3.3699391482645535
"CC(C)[C@@H]1C(=O)NC(=O)C[C@H]1c1cc(Cl)cc(Cl)c1
",3.3957,0.8340804388240001,3.3809616310549107
"CCSCC[C@@H](C)NC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC1
",2.99412,0.782624465382,2.597307933469628
"CCOCc1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
",2.5299400000000003,0.77809723051,2.2333149306868503
"CN(C(=O)CCNS(C)(=O)=O)C1CCCCC1
",0.7168,0.807225253111,2.199372601907447
"CC(C)(C)NC(=O)CNC(=O)Nc1cnn(CC(F)F)c1
",1.1844,0.77252563465,2.547359279772829
"C[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(N)cc1
",3.5523,0.8297862131229999,2.241194810366741
"CCn1ncc(S(=O)(=O)N[C@H](C)c2ccccc2)c1C
",2.2509200000000003,0.921405004666,2.5509131320450606
"CC1(C)CC(=O)C(C)(C)c2ccc(NC(=O)c3ccc(C(=O)[O-])cc3)cc21
",2.8304,0.901030723505,2.7521206931341244
"CCOC(=O)c1c(NC(C)=O)sc([C@H](C)O)c1-c1ccccc1
",3.6035,0.799124405113,2.7424384482887985
"O=C(NC[C@H](O)c1c(F)cccc1F)c1cccc(OCC(F)F)n1
",2.4671,0.7457594245360001,3.0092780529153984
"COCC(=O)N1C[C@@H](C)c2ccccc21
",1.7831,0.7415363795300001,2.6163823435694304
"COc1ccc(CCCNC(=O)NNC(=O)C(C)(C)C)cc1
",2.0043,0.5777758998800001,2.055768741802142
"C[C@H]1CCN(C(=O)c2csc(-c3ccsc3)n2)C[C@H]1O
",2.7145,0.923485474536,3.238358990185464
"CC(=O)Nc1ccc(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)cc1
",3.4041,0.920111883348,2.6733076959641977
"CC[C@@H](C)CN(CC)c1ncc(Br)cc1C[NH3+]
",2.4584,0.876444177837,3.7162061076094135
"COc1ccccc1-n1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)cn1
",3.5607,0.5836620331979999,2.3320064189590983
"COc1ccccc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1)c1nccn1C
",2.99582,0.660889303735,2.9991932730743773
"C[C@@H]1C[C@H]1C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
",2.0594,0.8945335700799999,3.3065723806139635
"CN1C[C@H](NC(=O)/C=C/c2cnc(C(C)(C)C)s2)CCC1=O
",2.1908,0.870789486301,3.3402764281061166
"C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(Br)cc1
",3.4947,0.580084799652,2.707122098844557
"O=C(NNc1cccc(C(F)(F)F)c1)c1cccc2cccnc12
",4.0105,0.687785784297,2.1051769216370784
"CC(C)c1ccc([C@@H]2C[NH2+][C@@H](C)[C@@H](C)O2)cc1
",2.2217,0.836192400411,4.207155211404316
"C[C@@H](CO)CS(=O)(=O)CC(=O)N(C)Cc1cccs1
",0.7497,0.8200618845450001,3.1199845936293973
"COc1ccc(C(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1
",5.2349,0.503989043713,1.928214719234472
"CCOC(=O)CCN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",0.7398,0.701855855865,2.7422798524262983
"CC(=O)Nc1cc(NC(=O)N[C@@H](CCO)c2cccs2)ccc1C
",3.26012,0.635763366234,2.6355994799610407
"Nc1cc(N)nc(SCCn2c(=O)oc3cccnc32)n1
",0.7362,0.542602783733,2.7518859281244765
"COc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)c(OC)c1
",3.632,0.909024692207,2.4149685899431947
"COc1cc(C(=O)N[C@H]2CC(=O)N(C)C2)nc(OC)n1
",-0.5457,0.82762036722,3.0276160691079985
"O=C(Cc1nc(COc2ccc(Cl)cc2)n[nH]1)NNc1ccccc1
",2.7229,0.5626173929680001,2.3011022372303844
"O=C(CCc1ccc(F)cc1)Nc1cnn(CC2CC2)c1
",3.0035,0.8782074632790001,2.0085366973552468
"CCn1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cn1
",1.2961,0.685083956041,2.731531287281808
"CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1
",4.6525,0.7576577277359999,2.9766609646834308
"CC1(NC(=O)NCCCN2CCCCCC2=O)Cc2ccccc2C1
",2.6358,0.804861672775,2.5484358515612584
"Cc1ccc(N2C[C@@H](C(=O)NCc3nnc(C)n3C)CCC2=O)cc1C
",1.7997599999999998,0.913237137766,2.7883825603830186
"CCc1cc(NC(=O)CN[C@@H](c2ccccc2)C(F)(F)F)n(C)n1
",2.8142,0.844529794465,2.8942708399443418
"CN(CCc1cccs1)C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F
",4.5715,0.7369585028290001,3.124705861615636
"CC(C)CN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",1.3313,0.578655587926,3.3024836985867347
"COc1ccccc1[C@@H](Nc1nccn(C)c1=O)c1ccccn1
",2.3854,0.7813155151510001,2.754435540461216
"CC(C)C[C@H](C[NH3+])CN1CC[NH+](CC2CC2)CC1
",-0.4989,0.657049903381,5.050596035372814
"CCOc1cccc([C@H](C)NC(=O)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
",3.4628,0.435156827218,2.5343252905536366
"O=C(CCCN1C(=O)CNC1=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",0.9917,0.7465150758429999,2.9452170703935563
"O=C(Nc1ccc2ncccc2c1)[C@@H]1CCCC[C@@H]1C(F)(F)F
",4.542,0.8429156625040001,2.9429909777336025
"CCC(=O)NCc1ccc(-c2noc([C@H]3CCCO3)n2)s1
",2.6758,0.914917333341,3.029578973823156
"C[NH+](CC(=O)N1CCOC1=O)CC1CC[NH2+]CC1
",-2.5467,0.6151489642979999,5.403408089671456
"Cc1ccc(C[NH+]2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)o1
",0.70612,0.8554806769509999,3.4278174905624623
"Cc1ccccc1-n1[nH]c2cc(=O)n(Cc3ccccc3)c(C)c2c1=O
",3.14564,0.611549772489,2.304695393829564
"Cc1ccc2nc(NC3CCC(C)CC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1
",4.98792,0.378866187237,2.8544997284261893
"COc1cccc2c1CCCC2(C)C
",3.3091,0.648228228984,2.0959137217868133
"CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2oc3ccccc3c2C)c1
",4.26272,0.600890679791,2.7051414539790457
"COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCO)CC(=O)N32)c(OC)c1
",1.8623,0.642182036993,3.2952376639773466
"CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccs1
",3.3582400000000003,0.642767751092,2.9748193357159725
"CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(C#N)cc3)nc2c1
",3.56408,0.645969735035,2.1312262361766425
"CCCC(=O)Nc1cccc(CNC(=O)N2CCSCC2)c1
",2.6836,0.872691239409,2.0980596209230207
"CCCCN(C)C(=O)[C@@H](c1ccccc1C)N(C)C
",2.85622,0.780991196525,2.6025131004167275
"Cc1cc(OC(=O)Cc2cccs2)cc2c1C(=O)/C(=C/c1ccccn1)O2
",4.21582,0.371574037104,2.7109182695303304
"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@]12CCCC(C)(C)C2
",-1.039,0.634260748714,5.840574244922463
"Cc1[nH]c2ccccc2c1C(=O)Nc1ccn(-c2ncccc2Cl)n1
",3.96272,0.566034469341,2.3732473900227973
"C[C@@H](NC(=O)c1cc(C[NH+]2CCC(O)CC2)on1)c1cn(C)c2ccccc12
",1.1969,0.625671461021,3.988173115582022
"C[C@H]1CO[C@H]([C@]2(C)OC[C@H](C)O2)O1
",0.8993,0.621605837729,4.7097905252433145
"O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1c[nH]c2ccccc12
",4.9836,0.307672812466,2.260324671073997
"CC(C)[C@H](O)CCNC(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1
",1.72658,0.713874077719,2.9253312301729237
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1
",4.9105,0.503002981777,3.106483479700085
"Cc1cc(C(=O)NC[C@H](CCO)c2ccccc2)nn1C
",1.62452,0.855514021688,2.688096886918673
"CCn1cc(-c2cc(C(F)F)c3c(C)noc3n2)c(C)n1
",3.66064,0.7191383960969999,2.8444263790528588
"O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1ccc(Br)c(F)c1
",0.6155,0.883814190954,3.4287824278004795
"O=C(Nc1ccc(F)cc1F)Nc1c[nH]c(=O)[nH]c1=O
",0.9854,0.668670466534,2.2497404107760524
"CC(C)[C@H](C(=O)N1CCC[C@H](n2cccn2)C1)n1cncn1
",1.5354,0.866781786654,3.527933006578817
"CCCNC(=O)[C@@H]1CCCN(C(=O)c2c[nH]c3cccc(F)c23)C1
",2.6854,0.90073416996,2.67562501518087
"COc1ccc(-c2ccc(C[NH2+][C@@H]3CC[C@H]([NH+](C)C)C3)o2)c([N+](=O)[O-])c1
",0.9924,0.576902479934,4.702841426978557
"COc1ccccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O
",2.7805,0.907104752596,2.8235304791062905
"O=S(=O)(Cc1ccccc1)[N-]c1scnc1-c1ccc(F)cc1
",4.4844,0.653563009938,2.9333530596871213
"CC[NH+]1CC[C@@H](N(C)C(=O)Nc2cnccc2C)[C@H](C)C1
",1.1669200000000002,0.8890659266500001,4.5806357039154495
"O=C(c1ccc(F)cc1)[C@H]1CCC[NH+](Cc2c[nH]cn2)C1
",1.2266,0.8413742241940001,4.308797135794325
"Clc1cccc(-c2ccc(C[NH2+]Cc3ccc4c(c3)OCO4)o2)c1
",3.5923,0.751258861901,2.9703129773377963
"O=C(NC[C@H]1CCC[C@@H]1O)Nc1nc(-c2ccccc2)ns1
",2.4876,0.807258278341,3.039844613721675
"C[C@@H](CS(C)(=O)=O)NC(=O)N(C)Cc1ccc(Cl)c(F)c1
",2.0536,0.898651003112,2.7558734046382405
"CCc1ccc([C@H](N)CC[NH+](CC)CC)cc1
",1.5636,0.74483069728,3.775803040648623
"O=C(NCC1([NH+]2CCCCC2)CCOCC1)c1n[nH]c(C2CC2)c1Cl
",1.2883,0.742384356317,4.0971493130997185
"C=CC[NH+](CC(=O)[O-])[C@@H]1CCC[C@H](C(C)(C)C)CC1
",0.8022,0.601066020491,5.1426451306121015
"C[C@H](CCOc1ccccc1)C(=O)N[C@@H](C#N)c1ccccc1F
",3.61178,0.823717012864,2.8963572562262936
"Cc1cc(C)n(-c2ccc(CNC(=O)N[C@H]3CCC[C@@H]3C(N)=O)cn2)n1
",1.33734,0.75783027206,3.168002860066018
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCc2ccccc2C)C1
",2.87402,0.868790108133,3.3976905412090965
"O=C(Cn1ccccc1=O)NCc1cccc(C(F)(F)F)c1
",2.1835,0.943800434228,1.982045425282596
"CC(C)[C@H]1C[NH2+]CC[C@]12CCO[C@H](C)C2
",1.411,0.705835298318,5.6352698040894635
"C[NH+](Cc1cccc2cn[nH]c12)C1CCN(C(=O)OC(C)(C)C)CC1
",1.9771,0.898854615272,3.852538922480616
"CC[C@H](C)NC(=O)CNC(=O)c1ccc(C)c(C)c1
",1.94794,0.856587741031,2.142869661502699
"CC[NH+]1CCN(Cc2nc3nc(C)cc(N4CCCCCC4)n3n2)CC1
",0.53352,0.8813267577060001,3.5972634975608258
"CN(C)C(=S)N(C(=S)N(C)C)c1ccccc1
",2.186,0.721653911257,2.7535711972251717
"C[C@H]1CN(Cc2ccccc2NC=C(C#N)C#N)C[C@H](C)O1
",2.63876,0.8618226407999999,3.4035885188085238
"Cc1nc(C)c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)s1
",3.1105400000000003,0.854405277266,2.6177806712894665
"C#CCN(CC(=O)[O-])C(=O)N(C)[C@H](C)c1cccs1
",0.546,0.753678975884,3.8225167203262287
"Cc1ccc(NC(=O)C(=O)N2CCCC2)c(OC[C@@H]2CCCO2)c1
",2.1137200000000003,0.861059440132,2.636512463538139
"CC[C@@H]1CN(S(=O)(=O)C(C)C)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1
",1.46038,0.852012289003,4.164183911923536
"Cc1ccc2c(nc3s/c(=C\c4ccc(F)cc4F)c(=O)n32)c1C
",3.3519400000000004,0.521677078547,2.559997212715622
"C[C@H]1CCC[C@H](C)N1C(=O)c1ccc2c(c1)COCO2
",2.9562,0.7832112992360001,3.071673160225949
"O=C(NCCc1cccc(O)c1)N1CCC[C@H]1CN1CCOCC1
",1.4409,0.864462992741,2.6765938968873986
"O=C1NC([O-])=C2C[NH+](Cc3ccco3)CN=C2N1c1ccccc1F
",-0.0251,0.845813131015,4.441177384019078
"Cc1c(O)cccc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
",3.66752,0.830800549315,3.0781380089996624
"COC(=O)CN(Cc1ccccc1)Oc1ccc(Cl)cc1
",3.309,0.5954480994,2.18172208197063
"C[C@@H](N[C@H]1CCc2c(Cl)cc(Cl)cc21)c1nnc2ccccn12
",4.3742,0.73248056469,3.32899227950875
"Cc1ccc(-c2ccncc2)cc1NC(=O)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",1.17732,0.719374708303,3.7277916262676762
"CN1Cc2ccccc2[C@H]2CCc3ccccc3[C@@H]21
",3.9031,0.661560609398,2.9063118896198734
"COC[C@](C)(O)C1(C#N)CCCC1
",1.46778,0.7275864434229999,4.081250513235878
"Cc1ccccc1N1CCN(C(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)CC1
",3.59732,0.7172995357649999,4.183173246522293
"CCC(CC)CNC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.0776,0.7920057375470001,3.3071580455160983
"C[C@@H](c1ccccn1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.9524,0.680184088828,2.8242442660686398
"CCCC[NH+]1CCC(NC(=O)C2CC=CC2)CC1
",0.9162,0.7104439257780001,3.9651222307256417
"OC1(C(F)(F)F)[C@H]2CC[C@@H]1C[NH+](Cc1ccccc1)C2
",1.4047,0.852748709631,5.394035560677327
"CCOC(=O)[C@@](NC(=O)Nc1cccc(C)n1)(OC)C(F)(F)F
",1.97962,0.6376921791719999,3.139058228508577
"COc1ncccc1CNC(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32
",3.4543,0.878875988598,3.243656429750548
"CC[C@H](CC[NH3+])N1CCCN(CC(F)(F)F)CC1
",0.967,0.817552122644,3.5557442425941628
"CC1CCN(c2ccc(C[NH2+]C3CC3)cc2F)CC1
",2.2878,0.884866094867,3.1367463794219534
"CCS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)cc1
",2.9348,0.7483572984379999,2.4970192342725106
"Cn1ccc(S(=O)(=O)N2CCO[C@H](CC(=O)[O-])C2)c1
",-1.4454,0.715165854271,3.5474378132604443
"C[C@H]1C(=O)N(c2ccccc2Cl)CCN1C(=O)C1CC1
",2.3137,0.840408211726,2.575204320856251
"CC(C)(C)CS(=O)(=O)N1Cc2nc[nH]c2C[C@H]1C(=O)[O-]
",-0.7378,0.826704663671,4.053381420737502
"CC(=O)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
",-0.2204,0.7881649794140001,3.4189003470457777
"CC[NH2+][C@@H](Cc1ccc2c(c1)CCC2)[C@H]1CSCCS1
",2.5183,0.8985581959110001,4.366753829957647
"CCc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)cc1
",3.3414,0.839032229877,2.9555461856477407
"O=C(NCCC1CC1)c1c(O)cc(F)cc1F
",2.2003,0.851030228585,2.2083545417067767
"Cc1[nH+]ccn1CCCCNc1ccc(C(F)(F)F)cn1
",2.91672,0.8263647115270001,3.315260308828518
"CCSCC[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)CN2CC
",2.7265,0.748595866638,3.0414103919701163
"CC[C@H](C)N1CCN(C(=O)CC(=O)[O-])CC1
",-0.9309,0.610583784381,3.1393971634412146
"Cc1sc2nc(SCC(=O)c3c[nH]c4ccccc34)n(C)c(=O)c2c1C
",4.0681400000000005,0.315611648018,2.373894610643852
"Cc1cc(C[NH2+]Cc2cnn(C)c2C)sc1C
",1.6704599999999998,0.8870682876579999,3.71626134452468
"CCCCN(C)C(=O)Cn1c(-c2ccccc2F)nc2ccccc21
",4.1009,0.6525298865820001,2.0639116912145616
"C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1C
",2.3737,0.763217952948,3.0481881586826294
"Cc1cccc(/C=C(/F)C(=O)[O-])c1C
",1.36374,0.6724123220270001,2.9853541823657364
"Nc1ccc(N2CCOCC2)nc1
",0.5004,0.695485209931,2.024923960535141
"N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1[C@@H]1CC=CCC1
",2.69008,0.7399513943089999,3.8224237675133996
"CC(C)[C@]1(CC2CCOCC2)CCC[NH2+]1
",1.5551,0.761481410486,4.4760769768431325
"COc1ccc([C@H](NS(=O)(=O)c2cccc(C(C)=O)c2)c2ccccc2)cc1
",3.9657,0.593489009177,2.344030966117563
"COC(=O)c1ccc(C(=O)NCCc2cc(C)ccc2OC)cn1
",2.15772,0.8251159473899999,1.9663629991679752
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@H]2c2nc3ccc(F)cc3[nH]2)c(OC)c1
",3.0293,0.441384882568,4.332306979368084
"COc1ccc(OCc2nc(C)no2)c(/C=C/C(=O)[O-])c1
",0.72872,0.735157340723,2.706010765151857
"CCn1nccc1[C@H](F)C(=O)[O-]
",-0.3365,0.647289061553,3.83411530540412
"O=C(NCc1csc(C2CC2)n1)Nc1ccc(C(=O)N2CCCC2)cc1
",3.5782,0.824007664962,2.144143951002121
"COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3CC3)nc3ccccc23)cc1
",4.6318,0.495490205589,2.960827096193705
"COc1ccc(NC(=O)C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1OC
",2.7273,0.7999493826590001,2.940443612700726
"CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
",2.6818,0.8629748572239999,2.646815356431828
"Cc1nc(Cl)cc(Oc2ccc(Cl)c3ccccc23)n1
",5.0373199999999985,0.596713382865,2.15826397352909
"CC(C)(C)CCS(=O)(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",2.0486,0.861593984015,2.994058709277807
"Cn1cc(C(=O)NCC(=O)N2CCCC2)c(-c2ccccc2)n1
",1.4393,0.938151733706,2.018319493253553
"COc1cccc(NC(=O)CSCCc2ccccc2)c1
",3.6096,0.773839852492,1.6957102030299005
"Cc1nc(Br)ccc1NC(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1
",2.59552,0.621285473194,3.280430944780851
"Cc1cc(C(=O)N(C2CC2)[C@H]2CCc3ccccc32)c2ccc(F)cc2n1
",4.9744199999999985,0.6324944416170001,2.81694971207806
"CC(C)[C@](C)(O)CNC(=O)N[C@@H](C)CS(C)(=O)=O
",0.1257,0.660983037125,3.5134387017576003
"C[C@H]1COCCN1c1ccc(Nc2cncc(C(N)=O)n2)cc1
",1.5442,0.8974471821209999,2.904267319417668
"CCOc1ccccc1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
",3.3008,0.576480920424,1.9653328039900195
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Cc2cc3ccccc3[nH]c2=O)C1
",0.8438,0.830379383934,3.625007611538038
"CC/[NH+]=C(/NCC1CCC1)N[C@H]1CCS(=O)(=O)C1
",-1.3907,0.461010777367,3.9887538815266566
"COc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC[C@@H](n2cc(C)cn2)C1
",3.16732,0.847337922862,3.325236224169206
"C[C@@H]1CSC(SCc2nc(-c3cccs3)n[nH]2)=N1
",3.2577,0.928892350058,3.730238090525207
"Cc1cnc([C@@H](NC(=O)N[C@H](CCO)c2ccccc2)C2CC2)s1
",3.32552,0.7075095302,3.3005163060000484
"O=C(CF)N[C@H](Sc1ccccc1)C(Cl)(Cl)Cl
",3.5607,0.510048931668,3.2020743350341627
"OCC1(CSc2nnc(Cc3cccs3)o2)COC1
",1.8229,0.826169579551,3.002700691776265
"CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
",2.9883,0.821083257343,3.9571017760811533
"CCOC(=O)CCCS(=O)(=O)N1CCCN(C)c2ccc(F)cc21
",2.1451,0.731712800073,2.4903768599340737
"CCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1C
",3.21872,0.6643428285490001,3.1157840649546253
"O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1sccc1S(=O)(=O)NC1CC1
",2.7449,0.678655647837,2.232390593824164
"Cc1nc(-c2ccccc2F)sc1CNC(=O)NC(C)(C)C
",3.85532,0.8731713279860001,2.2964195110329104
"Cc1cc(F)c2c(c1)CCCN2CCCNS(C)(=O)=O
",1.82602,0.849812408342,2.40821341776906
"CSc1nc2n(n1)[C@@H](c1sccc1C)[C@H]1C(=O)CCCC1=N2
",3.41462,0.774737533193,3.9371439955898064
"[NH3+]C[C@H]1CCC[C@H]1S(=O)(=O)c1cccc(F)c1
",1.01,0.8915404133670001,3.661949039275637
"Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3cc(C)cc(C)c3)S2(=O)=O)c1
",5.09806,0.5595511968810001,2.5912554277403292
"O[C@@H]1C[C@@H](c2nc(C3CC3)no2)[NH+](Cc2c[nH]c3ccccc23)C1
",1.3191,0.683399903037,4.4962138908836815
"CC(C)n1ccc(C(=O)NCC2(O)CCSCC2)n1
",1.4519,0.886333383977,2.9002303658757502
"Cc1ccc(C(=O)N2CCC(N3CCCC3=O)CC2)cc1[N+](=O)[O-]
",2.13022,0.629571053639,2.182106741992314
"CN(c1ncnc(N2CCN(c3cccc[nH+]3)CC2)c1[N+](=O)[O-])C1CC[NH+](C)CC1
",-0.3612,0.546233030558,4.270605696423342
"CN(C(=O)CSc1nc2cc(Cl)ccc2o1)C1(C#N)CCCCC1
",4.25818,0.728105757536,2.7232977361167148
"CCC[C@H]1CCC[NH+](CCCS)CC1
",1.7914,0.6506275798219999,5.026315015303978
"C[C@H](NCc1[nH+]ccn1C)c1cccc(Cl)c1
",2.3434,0.888405301872,3.815020614298376
"O=C(C1CCC1)N1CCC[C@@H](c2ccnc3nccn23)C1
",2.2354,0.851592917158,3.0897825047184893
"Cc1ccccc1C[S@](=O)CCCc1ccccc1
",3.87652,0.7545626700820001,2.440794811646674
"N#Cc1cn(C[C@H]2CCCC[C@H]2O)c(=O)nc1[O-]
",-0.26032,0.802914373916,3.9891183940652937
"CCOC(=O)C1=C(C)N=C(C)[C@H]1S(=O)(=O)[N-]c1ccc(Cl)cc1F
",3.4943,0.722405696553,3.9142745768324536
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc(-c2csc(C)n2)cc1
",3.58172,0.7976724493009999,2.9278631143258615
"CN(C(=O)c1ccn(-c2ccccc2F)n1)C1(C#N)CCC1
",2.52968,0.873046546735,2.640802297918155
"Cc1ocnc1CNC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1
",1.69692,0.901165887713,2.8548281826016844
"CCc1csc([C@H]2CCC[NH+](CC(=O)N(C)OC)C2)n1
",0.4876,0.821230082157,4.706027093135146
"O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N(CCO)Cc1ccccc1
",2.4152,0.511075222743,2.234504783016842
"CCn1ccnc(NC2CCN(c3ccc(C)c[nH+]3)CC2)c1=O
",1.46662,0.93717964319,3.4025698429039046
"COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)cc1OC
",3.30894,0.635726070688,2.2272608965147462
"COc1cc(S(=O)(=O)CCC(C)C)cc(C(=O)[O-])c1OC
",0.8871,0.752914974569,2.697282781271332
"CC(C)n1ncc2cc(NC(=O)CCc3ccccc3)cnc21
",3.5835,0.764045079215,2.070603409337471
"CCOC(=O)c1cc(C)sc1NC(=O)Cn1c(=O)oc2ccccc21
",2.77982,0.702519831814,2.2633169504623574
"C[NH2+]CC[C@@H](Sc1ccccn1)c1ccccc1
",2.4983,0.806829500239,3.4576830832683125
"NC(=O)N1CCCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1
",2.6117,0.8271604096259999,1.9920977318380064
"CC[C@](C)(NC(=O)[C@](C)(N)c1ccccc1)C(=O)[O-]
",-0.1047,0.7987572773620001,3.5384159115978964
"Cc1ccc2c(c1)sc[n+]2Cc1ccc(CBr)cc1
",4.44042,0.471544935884,2.702994398069972
"Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
",3.2511400000000004,0.617489142487,2.5800631659644377
"CCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1
",1.9694,0.847024478408,2.582778558336612
"N#Cc1cnn(-c2ccc(N)cc2)c1Cl
",1.97958,0.748546718715,2.4523561957269937
"CNC(=O)CCN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
",0.74584,0.873774790243,2.030966146600207
"O=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1
",3.3921,0.642719111517,2.319847781349054
"CC(C)N1CC[C@H]([NH2+][C@H](C)CCc2ccc3c(c2)OCO3)C1=O
",1.3091,0.869697560563,4.003399735130053
"CC(=O)Nc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1
",3.173,0.823798798673,2.2466079725713737
"Cc1ccc(NC(=O)[C@@H]2CCCCC[C@H]2[NH3+])c(F)c1
",2.26342,0.7934692162970001,3.3102783731363576
"Cc1nc(S(=O)(=O)NCCOc2ccc(Br)cc2)cn1C
",1.84832,0.788861126468,2.282654495763735
"N#CCc1ccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1
",3.91348,0.623536645704,1.8845094270157323
"CCN(C(=O)C[NH2+]C1CCCCC1)c1ccccc1
",1.9356,0.868769362891,3.103042509958083
"CNC(=O)c1cccc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)c1
",2.153,0.5666554967440001,2.501406104848277
"CCn1c(=O)n(CC(=O)NCc2ccc(F)c(C)c2)c2ccccc21
",2.58682,0.773482206443,2.053872115297521
"Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
",3.61522,0.4722154419520001,2.4319879998013523
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cnn(C)c2)c1C
",1.57984,0.663914740719,2.8790517402939915
"O=S(=O)(Nc1cc(F)ccc1F)c1ccc2c(c1)OCCO2
",2.5368,0.939178603308,2.0240690147549945
"COc1ccccc1N(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1
",2.1645,0.793629551671,2.036604489463661
"CC(C)[C@H](C)[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1
",2.14658,0.876484610329,3.8193170682543673
"C[C@H](CCCO)[NH2+]Cc1c(-c2ccccc2)nn(C)c1Cl
",1.9649,0.825908588044,3.64612400556274
"CCC(CC)([C@H](O)COC(C)C)[NH+](C)C
",0.4756,0.664810083009,4.568923234257689
"O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21
",2.6594,0.7677655615710001,2.6343581005628085
"CN(CC(=O)NCC(C)(C)c1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
",2.4495,0.780146368709,2.280185935834192
"COc1ccc2nc(-c3ccc(Cl)c(NC(=O)NCc4ccccc4)c3)cn2n1
",4.38,0.4923348307600001,2.2815676687739717
"COc1ccccc1N1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2C)CC1
",3.42814,0.794179769551,2.373048668384909
"COc1ccc(-n2nc(C(=O)N3CCC[C@@H]4CCC[C@H]43)cc2C)cc1
",3.5940199999999995,0.83693580934,2.902311435019252
"CO[C@H]1CCCN(C(=O)NCCC[NH+]2CCCCC2)C1
",0.2657,0.728799291454,4.119155471085332
"Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",2.56732,0.8735177187819999,3.8291093059325116
"CCC(=O)Nc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1
",4.244,0.637520718024,2.6335322714966907
"CC[C@H]1CCC[C@@](C[NH3+])([C@H](O)c2cccc(C)c2C)C1
",3.16534,0.8593267399050001,4.070826832335049
"CC(C)[C@@H](C[NH+](C)C)C(=O)[O-]
",-1.847,0.5557578434570001,5.253995714908895
"CCN(CC)S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCCC2)C1
",2.5141,0.7765739975779999,2.719729691711386
"O=C(NCCCN1CCOCC1)c1nc(-c2cnccn2)no1
",-0.0213,0.7622326906129999,2.44626103994216
"C=CCOc1c(Br)cc(CN(C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1OC
",2.5199,0.7143451524969999,4.396829854919644
"CCN(C)C(=O)c1cccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1
",4.5785,0.659374191704,3.6160596258620417
"Cc1ccnc2c1nc(CCl)n2-c1ccsc1
",3.52922,0.647046031946,2.779394682311514
"C#CC[NH2+]CC(=O)Nc1cccc(-c2nncn2C)c1
",-0.3828,0.595213295237,3.3874210585493323
"COc1ccc([C@H](NC(=O)c2ccc3nc(C)sc3c2)c2ccncc2)cc1
",4.52772,0.52085821561,2.5923311284025345
"N#C[C@@H](C(=O)c1ccc(Cl)cc1)c1nc(N)nc(Nc2ccccc2)n1
",3.3408800000000003,0.653997508418,2.785306988657448
"CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CCN(C2CC2)C1=O
",1.0283,0.911422811415,3.714786126967087
"C[NH+](C)CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
",-0.5697,0.625911196011,3.649233236861887
"O=C(NCc1ccccc1F)c1ccc(CN2C(=O)CCC2=O)cc1
",2.4047,0.8503979003859999,1.8931710628288627
"Cn1cc(NC(=O)C2(c3ccccc3)CC2)cc1C(N)=O
",1.7943,0.903511367012,2.28504415093615
"[NH3+][C@@H]1CCCCC[C@@H]1c1nnc2c3[nH]cnc3ncn12
",0.6588,0.646897204184,4.254064912095847
"O=C(c1ccc(Br)o1)N1CC[NH+](Cc2ccccc2)CC1
",1.5830000000000002,0.921186876081,3.3615114640639465
"C[NH2+]C1CCN(c2ccc(OC)c(F)c2)CC1
",0.9963,0.864290147438,3.0127877356867088
"Cc1cccc(F)c1[C@H](N)C(F)(F)F
",2.6962200000000003,0.700644661576,2.784741348919189
"CN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@]1(c2ccccc2Cl)CCCCC1=O
",3.7009,0.6790711498049999,2.9793373287982625
"Cc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2
",3.6822,0.507885928553,3.117455133107863
"CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(OC)cc2Cl)CC1
",3.8973,0.758862686263,2.18162948946366
"C[C@H](CCCO)Nc1[nH+]c2ccccc2n1C
",1.5653,0.832187287517,4.0071042681445315
"Cc1ccc(S(=O)(=O)Nc2cc(C(N)=O)ccc2C)cc1
",2.2031400000000003,0.909703816534,1.7158468592985656
"CC(C)C(=O)Nc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1
",4.9656,0.575342528148,1.8056864229114036
"Cc1nc(C)c(C(=O)N2CCc3c(sc(N)c3C#N)C2)o1
",2.00532,0.873206215562,2.9236287663207636
"Cc1csc2nc(COC(=O)C[C@@H]3Oc4ccccc4NC3=O)cc(=O)n12
",1.89742,0.6931443684630001,3.1635962655246135
"CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1
",4.1868,0.8534469329709999,1.5594835085108445
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C2CCN(CC(F)(F)F)CC2)C1
",0.4425,0.804752419324,4.02005970987552
"CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)ccc21
",-0.3516,0.817409470987,3.0670014819764213
"C[C@@H]1CCOCCN1c1ccc2nnc(-c3ccccc3)n2n1
",2.4065,0.727565735592,2.8023218031692103
"CC(=O)O/N=C1\C(=O)N(Cc2ccc(C)cc2)c2ccccc21
",2.8090200000000003,0.64272216358,2.148136932737147
"COC(=O)c1cccc(C(=O)N2C[C@H](C)S[C@@H](C)C2)n1
",1.8342,0.784151575834,3.2333880222060754
"O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(F)cc1F
",4.603,0.594909915231,2.2268820959965208
"C[C@@H]1CCCCN1C(=O)Cc1c(F)cccc1F
",2.9083,0.786571773079,2.454973881526658
"Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1
",4.2751199999999985,0.543343630726,2.41678252878439
"COc1ccc(OCC(=O)N2CC(OCc3ccc(Cl)cc3)C2)cc1
",3.155,0.749205626674,1.8977812470108797
"Cc1cnc(NC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)s1
",2.72232,0.943438306163,2.902871306736145
"C#CCN1C(=O)N=C(N)[C@]12CCC[C@@H](C(C)(C)C)CC2
",2.7776,0.74364370494,4.540920090794431
"O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])c[nH]1
",-0.7251,0.8014859696619999,4.171421662271502
"CC(C)S(=O)(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)n(C)c(=O)n2C
",2.968,0.789331497212,2.590705317942014
"CC(C)CC1([C@@H]([NH3+])Cc2c(F)cccc2F)CCCC1
",3.7243,0.827943134439,3.5830683768003064
"CC(C)n1nc(-c2ccccc2)cc1NC(=O)N1CCC[C@@H]1C(N)=O
",2.6126,0.892299631444,2.7836237576454512
"CC(C)OC(=O)[C@H](C)CNC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-0.0611,0.619886575395,4.382131905128031
"CC(=O)N1CC[C@@H]([NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)C1
",0.1014,0.768518960634,4.155073050044009
"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C)[C@](OO)(C(C)=O)[C@@]4(C)CC[C@H]32)C1
",4.9443,0.298702164993,4.619236146859802
"O=C(COc1ccc(I)cc1)NC[C@@H]1COc2ccccc2O1
",2.6262,0.7467351612369999,2.534717011516616
"CC[C@@H](C)NC(=O)[C@@H](C)Sc1ncc(-c2ccc3c(c2)OCCO3)n1CC
",3.7365,0.710054823883,3.177155593879012
"Oc1ccc(-c2ccccc2)cc1C[NH+]1CCC[C@H](c2cn[nH]c2)C1
",2.7448,0.683484659315,4.138979418387237
"Cc1csc([C@@H](C)NC(=O)CCOc2ccccc2)n1
",3.09782,0.877960150359,2.4313225100354927
"COc1cccc(-c2cc(C(=O)N(CC(F)(F)F)C3CCOCC3)[nH]n2)c1
",3.2688,0.846374756207,2.597076164267172
"CCn1ccnc(NCCN(C)C(=O)OC(C)(C)C)c1=O
",1.5419999999999998,0.8999597438770001,2.4996296094431583
"COc1cc2c3cnn(CN4CCN(c5ccccc5OC)CC4)c(=O)c3n(C)c2cc1OC
",2.6937,0.433422744903,2.5096691177997013
"N=C1N=C(c2ccccc2)/C(=N/Nc2ccc(F)cc2)S1
",3.72197,0.824281477309,2.4886272269895464
"COc1c(C)cnc(C[NH2+][C@H]2CCC[C@@H](C)C2)c1C
",2.34914,0.906282724807,4.204293177200217
"Cc1ccc(C(=O)NCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
",2.27964,0.424964864008,2.0829978280634727
"COC(=O)N1CCN(Cc2cccc(-c3ccccn3)c2)CC1
",2.6326,0.8711368563259999,1.900711759196568
"Cc1cccc2cc(C[NH+]3CCC[C@H]3C(N)=O)c(-c3cccc(Cl)c3)nc12
",2.89622,0.72472780257,4.042093852988322
"CO[C@H](CN[C@@H](c1cccs1)C1CC1)c1ccccc1
",4.1765,0.7924884695759999,3.0279828907857698
"CC(C)C[C@H](NC(=O)c1csc2ncccc2c1=O)C(=O)N1CCc2ccccc21
",3.3903,0.6714440085050001,2.941912307277459
"C[NH+]1CCC(C[NH+](C)C2CCC(c3ccc(O)cc3)CC2)CC1
",0.8578,0.766884576048,4.8003155711659184
"COc1ccc(-c2nnc3sc(-c4ccccc4Cl)nn23)cc1OC
",4.1904,0.516039201223,2.187418543868951
"Cn1c(CNC(=O)c2cccc(C(F)(F)F)c2)nc2ccccc21
",3.5221,0.7786779253239999,1.966057143829284
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1
",4.2360000000000015,0.7901589083730001,2.355557924208384
"COc1ncnc2c1nc([C@@H](C)Cl)n2[C@H](C)C(N)=O
",1.181,0.860650712263,3.5942005450820584
"C[C@@H](CC(=O)c1ccc(F)cc1)NC(=O)C=C1CCSCC1
",3.3566,0.6554854222640001,3.242855708503137
"O=C(Cc1csc(-c2ccsc2)n1)Nc1ccccc1F
",4.1919,0.752585154178,2.084541981087908
"CSCC(=O)NNC(=O)c1c(O)cc(Cl)cc1Cl
",1.823,0.749448509999,2.4704654259919145
"CCC[NH2+][C@@H](COC)[C@H]1CN(C(C)C)CCO1
",0.084,0.7091654743189999,4.494868842876291
"C[C@H](CCc1ccc(F)c(F)c1)NC(=O)Cc1ccc[nH]1
",2.9729,0.836182467014,2.7719271346370564
"CN(C(=O)CNc1ccc(Cl)cc1)c1ccccc1
",3.4149,0.907756380374,1.7375233024988752
"COc1cccc(Sc2cc(C)ccc2N)c1
",3.73702,0.812608441293,1.9595079279944017
"O=C1c2ccccc2C(=O)N1N=Cc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
",2.9468,0.472298056815,2.3310049230062417
"CC1=NN(c2ccccc2)C(=O)C1(N1CCOCC1)N1CCOCC1
",0.7698,0.824160248119,2.8798107725307
"COc1ccc(NC(=O)/C=C/C2CC2)c(C)c1
",2.90832,0.8022143439839999,2.057041377257905
"O=C(CCCn1cncn1)N1CCC[C@@H](N2CCNC2=O)C1
",0.0745,0.857325766374,3.031938447336884
"Cc1cc(C)n2nc(CC(=O)NCc3nc(C)c(C)s3)nc2n1
",1.67338,0.7928396958920001,2.6684183787430644
"CO[C@@H]1CCC[C@H](OC(=O)CCc2c(C)nn(C)c2C)C1
",2.47034,0.782319918642,3.140374376303958
"CC(=O)Nc1c(C)cc(NC(=O)N[C@@H](C)[C@H](C)CO)cc1C
",2.40024,0.6732509471979999,3.0327074287084117
"O=C(Nc1nccs1)[C@H]1CCCN(C(=O)c2ccccc2F)C1
",2.7731,0.933918491411,2.475118368368717
"O=C1C[C@H](C(=O)N2CCC[C@H]2c2cccs2)CN1Cc1ccco1
",3.0533,0.846612684215,3.1116833325029583
"COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncnc2sc3c(c12)CCNC3
",2.2388,0.582050197559,3.0659041806863767
"COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(C)c(C)c3)CC2)cc1
",2.8176400000000004,0.7396083714339999,1.8661989760161184
"C[NH2+]C[C@H](C)[C@H](C)n1cccn1
",0.2734,0.704263368614,4.759740221788908
"NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O
",2.4299,0.509477189706,2.5296971600472795
"C#CCCCCNC(=O)[C@H]1COc2ccc(F)cc2C1
",2.2965,0.66233008572,2.835928987768286
"NNc1nnc(SC2CCCCC2)n1N
",0.7023,0.529642499736,2.8959091474264564
"COc1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)ccc1C
",3.10072,0.84512398157,1.7446817887226869
"C[C@H]1[C@@H](C)SCC[NH+]1Cc1cccc2cn[nH]c12
",1.4716,0.867597235564,4.9378443488957195
"CN[C@@H](c1cc(C)c[nH+]c1N)[C@@H]1CSCCO1
",0.78382,0.850543683485,4.985527742221628
"CCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)C(C)C)ccc21
",2.9997,0.8263048229709999,3.3219367659709373
"CCNC(=O)c1cccc(NC(=O)NNc2ccc(Cl)nn2)c1
",2.0283,0.628655455837,2.2680297138022354
"CC1(C)CCC[C@@H]1Nc1ccc(C(N)=O)cc1N
",2.3583,0.7177222389010001,2.9361740699097036
"CC[C@H](C(=O)NCc1ccc(C(=O)[O-])o1)c1ccccc1
",1.4531,0.879763238201,2.8963594684049827
"COC1CCN(C(=O)NCc2ccnc(OC3CCC3)c2)CC1
",2.3333,0.905674813826,2.36271319954726
"COc1cc(N[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc(OC)c1
",3.1913,0.835352474964,2.511165440047039
"O=C(CNc1ccccc1Cl)N/N=C/c1c[nH]c2ccccc12
",3.3835,0.487013961699,2.171802918783248
"C[C@@H](c1ccccc1F)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
",4.5205,0.729564494904,2.6882386255309108
"Cc1cc([C@H](C)NC(=O)C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)c(C)o1
",3.36926,0.6760851227850001,2.704544016391738
"COC(=O)Cc1ccc(S(=O)(=O)N(C)[C@H]2CCC[C@H](C)C2)s1
",2.6628,0.7668633782109999,3.225625094490905
"C[C@H]1[C@@H](C)OCCN1Cc1cccc(F)c1Cl
",3.0883,0.797436044139,3.2542151603885667
"C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+]C[C@@H]1CCCC[NH+]1C
",-1.4885,0.567983433076,6.749598153889124
"O=C(COc1ccccn1)NCc1ccc(F)cc1
",1.9159,0.898451608835,1.7473983141538874
"C[C@H]1CN(S(=O)(=O)CC[NH2+]Cc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1
",1.4865,0.780458713863,3.9145514802681216
"CC1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
",4.5946,0.6621989104129999,2.175695428192673
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)N[C@@H]2CCCC[C@@H]2n2cccn2)C1
",1.3693,0.760597431772,4.887212582861689
"C[C@H](SC(C)(C)C)C(=O)N1CCN(c2ccc(F)cc2)CC1
",3.3945,0.8344805773899999,2.6687956588753465
"C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1
",0.6945,0.814160218136,2.5286483138934326
"[NH3+]C[C@@H](c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",0.5859,0.878399954489,3.782578499177438
"CC(C)C[C@@H]1C(=N)NC(=O)N1CC1CC1
",1.81357,0.733678965831,3.6640515743386604
"C[C@H](CCC[NH3+])NS(=O)(=O)C1CCS(=O)(=O)CC1
",-1.1064,0.6824086466439999,3.8751040738343496
"O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.1186,0.8299944021439999,2.0359970649957098
"Cc1nnc(S[C@H](C)C(=O)N2CCOCC2)n1C
",0.46292,0.7624284105500001,2.720473881526658
"Cc1ccccc1CS(=O)(=O)Nc1ccc(F)c(F)c1
",3.21512,0.927174562571,1.9094497814054243
"C[C@H]([NH+](C)Cc1cnc(Cl)s1)C(C)(C)C
",2.2458,0.86942214067,4.77351047740984
"C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)c1cnc([C@@H]2CCCO2)s1
",3.9392,0.8857679057629999,3.8081754047326712
"COc1ccc(NC(=O)NCC(=O)[O-])cc1Cl
",0.22,0.8272111079469999,2.3162371504024293
"Cc1nccc(C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)[nH]n3)C2)n1
",2.54672,0.910634034229,3.2742998243927293
"CCC[C@H]1CN(C(=O)Nc2cccc(S(C)(=O)=O)c2C)CCO1
",2.43132,0.913100879666,2.790590096640445
"CC[C@@H](Nc1cc(Cl)nc(C)n1)c1noc(C)n1
",2.6930400000000003,0.854773394978,3.3362372661420427
"O=C(N/N=C/c1cccn1-c1ccc(F)cc1)c1ccncc1
",2.7753,0.591480723018,2.2283572241793457
"Cc1ccc(CNC(=O)CSc2ccc(-c3cccs3)nn2)cc1
",3.92202,0.658242990616,2.1327387380559517
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
",3.3460400000000003,0.582170873161,3.4096621765181467
"O=C(Cc1csc(-c2ccoc2)n1)N[C@H](c1ccccc1)C1CCC1
",4.6032,0.6738876754019999,2.8444080478757687
"CCN(CC)c1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)cc1F
",2.1807,0.8558217589589999,2.3669136957257546
"CCOc1cc(CN2CC[NH+]3CCCC[C@@H]3C2)ccc1OC
",1.3469,0.898932285827,4.004478027183213
"COc1cc(Cl)cc(CN2C[C@@H]3CCC[NH+]3C[C@H]2C)c1OC
",1.6086,0.918609996988,4.560164486618525
"C[C@@H](NC(=O)N1c2ccccc2C[C@H]1C)c1nc(C(C)(C)C)no1
",3.5889,0.891574976136,3.2429909049305303
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(C)=O)cc2)c1
",3.3111,0.720045868228,1.9693520946093592
"O=C1OCCOc2c1cnc1cc(C(F)(F)F)ccc21
",2.8028,0.693079973381,2.5206987624244044
"COc1ccc(C)cc1NC(=O)[C@H](C)N1CCN(S(C)(=O)=O)CC1
",0.90782,0.862040193626,2.391692087927129
"C[C@H]([NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1)c1ccccn1
",3.5388,0.820969999372,3.8273699368616496
"O=C(c1ccc(Br)cc1)[C@H](O)c1c[nH]c2ccccc12
",3.8467,0.6943354603380001,2.508839109225775
"COc1cc(C=O)ccc1OC(=O)c1ccc(F)cc1
",2.866,0.484772460971,1.7525957404463846
"O=C(C1CCN(c2ccc(OC(F)F)cn2)CC1)N1CCc2ccccc21
",3.4887,0.8048665654870001,2.3117851334356545
"O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@H]1c1cccc(Br)c1
",4.541,0.6057434987820001,2.620229321516621
"COc1cc(NC(=O)c2ccc(CN3CCOCC3)cc2)c(OC)cc1Cl
",3.4417,0.801103368996,1.9146999878120459
"Cc1cc(C)c(O)c(C(=O)Nc2ccccc2N2CCOCC2)c1
",3.0979400000000004,0.8983147150190001,1.9992477361167165
"Cc1nc2ccc(C(=O)N(C)C3CCCCC3)cc2nc1C
",3.65134,0.827171884751,2.1705747219510254
"CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)O[C@@H](C)c1ccccn1
",3.2795,0.802977809781,2.8653462176279483
"CCCNC(=O)NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1
",2.9308,0.751196831838,2.258460906506313
"COC(=O)[C@H](C)Oc1ccnc2c(F)cc(F)cc12
",2.4533,0.801019388489,2.703703789591806
"CCCOc1ccc2c(c1)CCN(Cc1cc(C(N)=O)cs1)C2
",3.1941,0.871695030488,2.354191521225582
"Cc1cc(C)c([C@H](C/C(=N/NC(N)=O)c2cccs2)C(C#N)C#N)c(C)c1
",3.88302,0.566786425131,3.6104277853561326
"CCc1noc(CN(C)C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)n1
",1.5593,0.804372312553,2.974275377330116
"Cn1ccnc1Sc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1[N+](=O)[O-]
",3.3336,0.5211644390429999,3.116873588201936
"Cc1cccc(NC(=O)CNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)c1C
",3.17966,0.647934390667,2.195336127270165
"CCN(C[C@H](C)C#N)C(=O)CN1CCC(=O)Nc2ccccc21
",1.84338,0.905511631242,2.9869928438931925
"C[C@H]1CCN(C)c2ccccc2N1C(=O)c1occc1Br
",3.9173,0.757058975054,3.061616834767434
"COc1ccc(C)cc1[C@@H](C)NC(=O)C(=O)Nc1ccc(F)c(Cl)c1
",3.61202,0.793516524605,2.437665619313196
"COc1cc(-c2cccs2)cc2c1OCCN(Cc1cccn1-c1nccs1)C2
",5.0655,0.4312904299100001,2.7587057086410827
"CC(C)[C@H](C)[NH+]1Cc2cccc(NCc3cc(=O)n4ccsc4[nH+]3)c2C1
",1.7302,0.7242142027670001,5.154800291216873
"COCCc1ccc(OC(=O)c2ccc3ccccc3n2)cc1
",3.6429,0.519154777653,1.8960123332493808
"Nn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1
",2.2568,0.274035339235,2.42705508233049
"O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",4.2776,0.533171042925,2.7864112207540095
"O=C(C[C@H](O)c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
",3.1123,0.914509204947,2.311069654173592
"CC(C)[C@H](Sc1ccc(F)cc1)C(=O)N[C@]1(C)CCS(=O)(=O)C1
",2.6358,0.8184130181460001,3.408083594645228
"CCOc1cc2ccccc2cc1C(=O)N1CCOCC1
",2.7109,0.866045731054,1.863500619171136
"C[C@@H](C(=O)[O-])[C@@H](N[S@](=O)C(C)(C)C)C(C)(C)C
",0.8389,0.82886042103,4.468535387844376
"CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2)C1=O
",2.9951,0.6726639355949999,2.6274825223551144
"CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(Cl)c3)S2)cc1
",4.3288,0.752805914739,2.8265746856891294
"COC(=O)CCC(=O)Nc1ccc(N)cc1
",1.1605,0.598755913121,1.6500911326909886
"CN1CCO[C@@H](CN(C)C2(C[NH3+])CCCCC2)C1
",0.1936,0.8005867451,3.84518637021444
"Cc1ccccc1CC[NH+]1[C@H]2CC[C@@H]1CC(=O)C2
",1.3163200000000002,0.8600949759919999,5.283295376140697
"COc1ncccc1C(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.0383,0.7122125960969999,4.146384301092283
"CCCCOC(=O)CNc1cc(C)cc(F)c1
",2.88932,0.607529050249,2.0310842577816377
"O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ccc2c(c1)NC(=O)CO2
",3.9762,0.7829435804549999,2.3298002248044973
"O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCCc2c(Cl)ccc(F)c21
",3.639,0.717844814722,2.621446824241559
"CC1(C)CCC(O)([C@]2(C#N)CCOC2)CC1
",2.24798,0.7431511948720001,3.983599798015942
"CSc1nc2nc(C)c(CCC(=O)Nc3ccnn3Cc3c(Cl)cccc3Cl)c(C)n2n1
",4.58594,0.364694085176,2.7541463577805523
"CCCc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)n[nH]1
",3.045,0.6854993796879999,2.58581325173388
"CCNC(=O)CN1CCN(Cc2nc(C(C)C)no2)CC1
",0.4467,0.838208362721,2.2130994222574625
"Cc1occc1C(=O)NC1CCN(C(=O)C(=O)Nc2ccc(F)cc2F)CC1
",2.22572,0.7873025720300001,2.3380909766153266
"C[C@@H](OC(=O)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1)c1ccccn1
",4.3881,0.718083560769,3.307746169224152
"COc1ccc(CN2C[C@@H](c3nc4ccccc4n3C)CC2=O)cc1
",3.0980000000000003,0.726740501591,2.541452384019077
"CCC1CCC(O)([C@@]2(C[NH3+])CCOc3ccccc32)CC1
",2.2801,0.898763132244,3.75005515288999
"COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
",1.47734,0.497327569575,3.3399805341815565
"COc1ccc(Cl)cc1C[C@H]([NH3+])[C@H]1CN2CCC[C@@H]2CO1
",1.3648,0.923220813433,3.938335146886272
"COC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=O)N=C2[O-])c2ccccc21
",2.2624,0.47676276831,2.9198389821169872
"CC(C)([C@H](O)c1ccc(Cl)s1)[NH+]1CCCC1
",1.8922,0.857864503343,4.6873903574565015
"CCOc1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)ccc1OCC(=O)N1CCOCC1
",1.0173,0.631413831174,2.2090504997923883
"COc1cc(OC)c([C@H]2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)cc1OC
",4.0709800000000005,0.647945051472,3.16502019793068
"COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2ccccc2)C(=O)N3)cc1
",2.4757,0.725050957547,2.91349708009466
"CCOC(=O)/C(=C/c1cc(C)c(O)c(C)c1)c1nccn1Cc1ccccc1
",4.35754,0.491276561099,2.5164248766977177
"COCCN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@H]1c1[nH+]ccn1C
",-0.4838,0.769728128788,4.399599776655821
"CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
",3.3585,0.452837868616,2.980176354941337
"Cc1ccc2nc(COc3cccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c3)cn2c1
",2.48082,0.641390565647,2.9875422888758583
"Cc1ccc(Cl)cc1N1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O
",3.91822,0.811173328959,2.6161516315107156
"COC[C@@H](O)[C@H]1CCOC2(CCSCC2)C1
",1.6861,0.82884342109,4.5079970293912375
"O=C(NCCNC(=O)c1ccco1)Nc1cnn(C[C@@H]2CCCO2)c1
",1.2066,0.660044999022,2.8481104714795613
"CCc1nn(C)c(OC)c1CNC(=O)Cc1ccc(Cl)cc1
",2.5034,0.888008981083,2.2791271402888995
"CCc1nn(C)c(C(=O)NC[C@@H](CC)CCO)c1N
",0.7031,0.69028238538,3.089113100416726
"COC[C@H](NS(=O)(=O)c1ccc(Cl)nc1)c1ccc(F)c(F)c1
",2.6792,0.798859854267,2.8239395471898945
"COCCNC(=O)c1cc2sc(C)cc2n1Cc1ccccc1
",3.43572,0.68986868662,2.1510411715752333
"COc1ccc([C@H]([NH2+]Cc2cc[nH]n2)C2CCOCC2)cc1
",1.6496,0.859772833432,3.978374120413808
"Cn1nccc1C(=O)N(CCN1CCOCC1)c1nc2ccccc2s1
",2.0088,0.689962991285,2.448174833593216
"Cc1cc(C)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1-c1nc(-c2ccc3c(c2)OCO3)no1
",4.34204,0.4191376320090001,2.5812595173347805
"O=S(=O)([N-]c1cccc2[nH]ncc12)c1ccc2c(c1)COC2
",2.9872,0.7967777090770001,3.459453164879065
"CCC[C@H]1CN(C(=O)Nc2cc(OC)c(OC)cc2F)CCO1
",2.8757,0.8967064799269999,2.65056375735473
"COc1ccc(Cl)c(NC(=O)C(=O)N[C@@H]2CCC[C@H]2SC)c1
",2.6874,0.822000326314,3.1261280705312577
"COc1ccccc1C[C@@H](NC(=O)N(C)C(C)C)C(C)C
",3.3121,0.858241941173,2.714649988054825
"C[C@@H]1CCCC[C@H]1NC(=S)N1CCOCC1
",1.7718,0.713572015224,2.9325912828865928
"Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)c1C
",4.69536,0.518925131769,2.4151239874893218
"O=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1cc2ccccc2oc1=O
",2.4674,0.721977333562,2.625714547242895
"CC[C@H](c1nc(CC(C)C)no1)N1Cc2ccccc2C1=O
",3.3752,0.8325922866419999,3.0557338722748497
"Cc1cn2c(=O)c(C(=O)Nc3cnn(-c4ccccc4)c3)cnc2s1
",2.50242,0.6140872368460001,2.4682223900227958
"CN(C)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1
",1.7299,0.8778442763959999,3.0765204669458743
"Brc1cn2ccnc2c(N[C@H]2CCCOC2)n1
",2.0827,0.925772204781,3.3404198066060697
"CC1CCN(c2ccc([C@@H](C)[NH3+])cc2F)CC1
",2.3649,0.8414648401629999,3.091473089748458
"CC(C)N(C(=O)CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1
",4.3498,0.6941948907269999,2.2638446750906702
"Cc1cccc(-c2cccc(CNC(=O)NC[C@H](C)C[C@H](C)O)c2)c1
",3.86822,0.693410628351,2.806347039414856
"O=C(c1ccco1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F
",2.9226,0.858520959799,3.6145091550205386
"CCN(CC(C)(C)O)C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
",1.818,0.7628759486550001,4.571587103123892
"Cc1cncc([C@H]2CCCN(C(=O)Cc3cccnc3)C2)n1
",2.12872,0.873584815107,2.8587641684907314
"Cc1ccc([C@@]23CCC(=O)N2CCC[NH2+]3)cc1
",0.73732,0.773062362887,4.020800421990684
"CC(C)(C)NC(=O)COc1ccc(Cl)cc1C(N)=O
",1.7324,0.890110651541,1.9379760204475929
"C/C(=C\C(=O)N1CCN(C(=O)c2ccoc2)CC1)C(C)(C)C
",2.5564,0.787475266098,2.6237748956482942
"Cc1cc(=O)n(CC(=O)N2CCC[C@@H](c3[nH+]ccn3C)C2)c2ccccc12
",1.86872,0.715917075308,3.619897164625512
"O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1
",4.2421,0.6774568251399999,1.9943018157340688
"O=C(NCCCO)NCc1cccc(Oc2ccccc2)c1
",2.6605,0.685884502324,1.7693375398790645
"O=C([O-])COc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1[N+](=O)[O-]
",1.8978,0.323966058717,2.6412526747291007
"CCn1cc(S(=O)(=O)N[C@H]2CCCCC2(C)C)c(N)n1
",1.7323,0.892595411793,3.240185532977464
"CN1CCC[NH+](C[C@@H]2CN(C(=O)c3ccc(O)cc3)C[C@@H]2CO)CC1
",-0.7069,0.702428569399,4.350546652121536
"O=C(CS[C@H]1NN=C(C[C@@H]2CCS(=O)(=O)C2)O1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1
",-0.3636,0.5943397974,4.952279050487755
"Cc1ccc(C[NH+](C)[C@@H](C)C(=O)NCCc2ccc3c(c2)OCCO3)o1
",1.12132,0.787743042673,3.8078576716742543
"C[C@H](CCc1ccc2c(c1)OCO2)[NH2+][C@@H](CO)c1ccccc1F
",2.1725,0.819637014644,3.719853537949685
"Cc1ccc(Nc2nc(NCCN3CCOCC3)nc3c2cnn3C)cc1
",2.15942,0.6932862752860001,2.356458191633541
"O=C(NCc1cccc(OC(F)F)c1)NC[C@H](O)c1ccc2ccccc2c1
",3.974,0.555430011699,2.5699306155820203
"COc1ccc(/C=C2\SC(Nc3cc(C)ccc3O)=NC2=O)c(OC)c1OC
",3.80882,0.5648187561069999,2.4843809174437284
"CNS(=O)(=O)c1cccc([C@@H](C)[NH2+]C[C@H](C)SC)c1
",0.9706,0.800230295505,4.112035839199705
"CCC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc(C)o1)C2=O
",3.82804,0.474180165527,2.6244828018199886
"O=C(NCCCN1CCOCC1)C1(c2cc(-c3cccs3)on2)CC1
",2.2732,0.7680469154970001,2.7319262625201635
"C[C@H](O)C[C@H](C)CNC(=O)Nc1cc(F)ccc1-n1cccn1
",2.5399,0.763720154684,3.1225410775856743
"Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N1CCCC1=O
",2.79734,0.808488553481,2.28177361912768
"COc1ccc(O)c(C[NH2+][C@@H]2CCOc3c(OC)cccc32)c1
",1.9966,0.889942770881,3.5538952914456408
"COc1ccc(F)c(NC(=O)C(=O)NC[C@H](O)c2ccco2)c1
",1.2156,0.727262553741,2.6499082285085773
"O=C(c1cc2ccccc2[nH]1)N1CCC(/C=C(\[O-])NC2CCCCC2)CC1
",3.1441,0.805701045014,2.7938336541457147
"c1cc(CN2CCc3c([nH+]cn3C3CC3)C2)c2c(c1)OCCO2
",1.9666,0.874611394463,3.4392114924308483
"O[C@H](COc1ccc(Cl)cc1)CSc1nccc(C(F)(F)F)n1
",3.6808,0.60859110099,2.760110632354729
"Cc1ncccc1NCc1ccc(O)cc1
",2.70772,0.821517131788,1.8564658666526803
"CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CSCC[NH+]2CCCC2)C1
",0.44,0.739188723493,5.038609281502784
"CN(C[C@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1ccccc1
",-0.9041,0.835615671455,3.6791758786555646
"CCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)N1Cc1nc(C)cs1
",2.24732,0.909257958922,3.5614860055095967
"Cc1cc(C)n([C@H]2CCC[NH2+]C2)n1
",0.39824,0.6811307629009999,4.413726604711969
"C[C@H]1CCCN(C(=O)CNc2c(F)cccc2F)C1
",2.6352,0.910622849383,2.521629227796561
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](c2ccc(Br)cc2)C2CC2)C1
",2.2674,0.826023634757,3.986243605657157
"CC[C@H](CBr)C[C@H]1Cc2ccccc2S1
",4.5146,0.701101857022,3.616485983120588
"O=C(NNC(=O)[C@H]1Cc2ccccc2O1)[C@H]1COc2ccc(F)cc2C1
",1.5279,0.8079477887350001,3.1153056883062704
"CCOC(=O)[C@]1(CC)O[C@]12CCCc1ccc(OC)cc12
",2.9689,0.625496295651,3.996104413010304
"CN(Cc1ccccc1N1CCOCC1)c1ccc(Cl)cn1
",3.208,0.8524470721699999,2.1757848956482952
"COc1cc(C)ccc1OCC(=O)NNC(=O)c1ccccc1
",1.84362,0.831275163897,1.667975749305196
"CC[S@@](=O)CC(=O)Nc1cc(Cl)ccc1Cl
",2.7005,0.91719342839,2.6532232815091934
"CCc1ccc(C(=O)CN2CCO[C@H](C#N)C2)cc1
",1.65608,0.777065145815,2.856759706751568
"Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCCO3)N=[NH+]1
",1.7919999999999998,0.893872069495,3.6465989724848136
"CC(C)(C)CS(=O)(=O)/N=C(\[O-])Cc1cccs1
",1.4253,0.62205197081,3.4041250433790173
"COc1ccc(OC)c2sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12
",4.8254,0.309123630233,2.323800505676729
"Cc1ccc(O)c(C(=O)NC[C@H]2CCC[C@@H](O)C2)c1
",1.98152,0.784857745926,2.7855640044861403
"O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
",1.3913,0.750913316176,2.908535915348473
"COc1ccc(/C=N/NC(=O)c2cccnc2)cc1[N+](=O)[O-]
",1.7623,0.517926542449,2.089217401851771
"O=Cc1cn([C@H]2CCS(=O)(=O)C2)nc1-c1ccoc1
",1.3152,0.800603365299,3.4765443221361836
"Cc1cc(C(=O)/C(C#N)=C\c2cn(C)nc2C(C)(C)C)c(C)n1CC(F)(F)F
",4.4881199999999986,0.418514329566,3.0671858376026
"C/[NH+]=C(/NCc1[nH+]ccn1CC(C)C)N1C[C@H]2CC=CC[C@@H]2C1
",0.0122,0.480279503882,5.267004866921337
"O=C(/C=C/c1ccco1)N1CC[C@@H]2CCCC[C@@H]21
",3.0839,0.7409861228219999,3.0982744637314763
"N#Cc1ccc(/C=C2\S[C@@H]3c4ccccc4C(=O)N3Cc3ccccc3C2=O)cc1
",5.18348,0.500692504597,3.038548986946674
"CC(C)C1(CNC(=O)N(C)C[C@H](C)O)CC1
",1.4448,0.7555127193600001,3.3993817526466774
"[NH3+][C@@H](CCCCC(=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1
",-0.5505,0.631504021337,3.9790205195237016
"Cc1cc(C)nc([C@@H](C#N)C(=O)c2cn(CC(C)C)c3ccccc23)n1
",4.19422,0.6237344541650001,3.0726344834599435
"C=CCN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)c1ccccc1
",2.67112,0.749682070335,2.5969102004397233
"C[C@@H](NC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1)c1ccncc1
",4.87,0.6629082319590001,2.5874533806139617
"Cc1cc(OCCN2C(=O)N[C@](C)(c3ccccn3)C2=O)ccc1C(C)C
",3.35942,0.7799289506489999,2.8422499558343035
"FC(F)(F)c1nc2ccccc2n1CC1CC[NH2+]CC1
",2.0285,0.90372009573,3.3506267265655265
"C[C@H](Sc1ccc(F)c(F)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
",2.0909,0.784591714237,3.169918888493513
"O=C(CSc1ccc(C(=O)N2CCCC2)cn1)c1ccc(O)cc1O
",2.7038,0.627937335656,2.2553415937064347
"N#Cc1ccc(OC2CCC(NC(=O)[C@@H]3CCOc4ccccc43)CC2)nc1
",3.3257800000000004,0.8675690859440001,3.021025812580145
"Cc1cc(-n2cc(CCCO)cn2)nc(C)n1
",1.20404,0.870538558011,2.4905915818405564
"CCN[C@]1(C#N)CC[C@@H](Oc2cccc(COC)c2)C1
",2.63618,0.8632317253440001,3.3964796379587434
"Cc1nc(CC(=O)NCCC[NH+]2CCCC[C@H]2C)cs1
",0.95762,0.7793651663879999,4.294171945651051
"CN(C)C1=C(C(=O)Nc2ccccc2)CSc2ccccc21
",3.7037,0.911757081581,2.407391489054888
"COc1ccc(OC)c(CNC(=O)c2sccc2C)c1
",3.00372,0.911297929257,1.9056328283584705
"CC1(C[NH2+][C@@H]2CCc3c(O)cccc32)COC1
",0.9794,0.8303989175830001,4.207746575836838
"Cc1nc([C@@H]2CCCN(Cc3ccccc3)C2)ncc1C(=O)N1CCCCC1
",3.79072,0.7876786532179999,2.6443850996345533
"C[C@@H]1CCN(C(=O)Cc2cc(Cl)ccc2Br)C[C@@H]1O
",2.8743,0.8874135332780001,2.9907517459174238
"Cc1ccc([C@@H](C)NC2=[NH+]CCC2)cc1
",0.91852,0.745184653873,3.797551037666031
"COc1ccc(CCNC(=O)c2ccncc2)cc1
",2.0627,0.8945071651090001,1.5885350973706718
"CCOc1cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc(Cl)c1OC
",1.1368,0.8556892765809999,3.9079914015855004
"Cc1nc(Nc2ncnc(N(CC#N)CC#N)c2N)sc1C
",1.7293,0.8045900006610001,3.055249460591549
"COc1cccc(Nc2ccccc2)c1
",3.4388,0.800070636581,1.321876475447274
"CCN1CCN(C(=O)c2nnc3sc(-c4ccccc4Cl)nn23)CC1
",2.2839,0.702513385273,2.48496854386895
"O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2cccc3ccccc23)CC1
",3.6464,0.541288289108,2.248886718475042
"Cc1cc(NC(=O)CCS(=O)(=O)[C@H](C)c2ccccc2)no1
",2.48762,0.8813989320819999,2.777500829114942
"Cc1cnc([C@@H](C)NC(=O)NCC(C)(C)c2ccccc2Cl)s1
",4.44292,0.800015800343,2.978812074662424
"CCn1cc(C[NH+]2CCc3c(F)cc(F)cc3C2)cn1
",1.3224,0.908692904867,4.260137084934279
"C[C@H](NC(=O)C1CC1)c1nc2ccccc2n1C/C=C/c1ccccc1
",4.3369,0.69219819043,2.601682714229172
"CN1CC[C@H](SCc2ccc(F)cc2F)C1=O
",2.4287,0.828497243434,3.03214968549314
"Cc1cc(Cl)c(NC(=O)C(=O)NC2CCC(O)CC2)cc1Cl
",2.6600200000000003,0.718652750634,2.2520287418021407
"C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1C(C)C
",3.928,0.484897562403,2.334453836393328
"C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccoc3)CC2)C1
",1.3330000000000002,0.922371788627,4.11923042401231
"CNC(=O)c1cc(Oc2cccc(OC(=O)/C=C/C3CC3)c2C)ccn1
",3.41352,0.479717892225,2.566598930981048
"COc1cc(C#N)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1C
",3.9116,0.8441896272380001,2.014439240276229
"C[C@H](NC(=O)CSC[C@H](C)CO)c1ccc(F)cc1
",2.3645,0.80900977776,2.799528373136356
"c1ccc(C[C@@H]2C[NH2+]CCC23Cc2ccccc2C3)cc1
",2.5976,0.8670789036799998,4.099179432600557
"O=C1CNC(=O)N1CCSCc1ccco1
",1.0646,0.625637262336,2.6277026559503387
"N#Cc1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1
",3.46038,0.8883419335639999,2.078516341021171
"Cc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)noc2C)cc1
",2.23946,0.9201148182,2.056645267479327
"CCOc1ccc(NC(=O)C(=O)NC2CC[NH+](Cc3ccccn3)CC2)c(C)c1
",1.09092,0.645825949872,3.2067470345888798
"C/C=C/COCC(CC)(CC)CS
",3.3153,0.371698606256,3.4018612884703643
"CCOC(=O)Nc1cccc(NCc2ncc(C(C)C)o2)c1C
",4.2869199999999985,0.796889063862,2.437769580666142
"Cc1ccc([C@@](C)(CC(=O)[O-])[C@H](C)[NH3+])cc1F
",0.16222,0.8339144862710001,4.212897410053795
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1
",3.29164,0.73394722451,3.086049723433668
"COC[C@@H](C)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
",1.8688,0.663260590173,2.78923342797512
"Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccccc1
",4.13592,0.8611426708319999,1.6213077664556383
"CCn1nc(C)c(NC(=O)N[C@H](c2ccccc2F)C2CCCC2)c1C
",4.71194,0.776919791793,2.8419608006359174
"CC(C)c1cc(C(=O)N(C)CCOc2ccccc2)on1
",2.949,0.8121439825650001,2.200299943769849
"CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
",2.0193,0.902235716375,2.320118839892644
"Cc1nn(CCO)c2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12
",2.97542,0.6866155672419999,2.548925111682326
"COc1ccc(C(=O)N(C)[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1
",5.0996,0.505634691576,2.706827257609449
"Cc1nn(C)c2ncc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc12
",4.7488199999999985,0.479239291187,2.633635401906808
"Cc1ccc([C@H](C)NC(=O)/C(C#N)=C/[C@H]2C=NN=C2c2ccccc2)cc1
",3.7271,0.635791611287,3.5628658809603517
"Cc1cccc(NC(=O)CCNC(=O)c2cc(C)oc2C)n1
",2.35846,0.888369686085,2.1306850217517006
"CC(C)Cn1cc[nH+]c(N2C[C@H]3CC[C@@H]2C3)c1=O
",1.3071,0.8178841479510001,5.182530393812881
"CN1CCN(c2ncc(C[NH2+]C(C)(C)C)s2)C(C)(C)C1=O
",1.062,0.920363602133,3.9144493896629378
"Cc1ccc2c(c1C)NC(=O)/C2=N\NC(=O)COc1ccccc1
",2.15484,0.849143335274,2.3991328039900197
"Cc1n[nH]cc1CNc1ccc(C(C)(C)C)cc1
",3.62772,0.841592751256,2.5405292721457613
"O=C(C[S@](=O)Cc1cn2ccccc2n1)NCCc1ccc(F)cc1
",2.081,0.705501323331,2.943931230172925
"COc1ccc(-c2noc(C[NH+]3CCCC[C@@H]3C(=O)[O-])n2)cc1OC
",-0.5589,0.7777467208059999,4.23278510782532
"Cc1[nH]c2ccccc2c1CC(=O)N[C@H](C(N)=O)c1ccccc1
",2.3616200000000003,0.673950316966,2.491477277624309
"CN(Cc1ccc(Cl)nc1)C(=O)CCc1nnc(-c2ccsc2)o1
",3.4377,0.61483315122,2.5106475197090816
"Cc1ccc([C@H]2CN(CCN3C(=O)c4ccccc4C3=O)CCO2)c(C)c1
",2.9729400000000004,0.7752718744149999,2.6955764853048336
"CCN(c1cccc(C)c1)c1ccc(S(=O)(=O)N(C)C)cn1
",2.79832,0.8448701860860001,2.2948895110329115
"CO[C@@H]1CCC[C@@H]1n1c(N)[nH+]c2ccc(C)cc21
",2.08602,0.885447475484,4.268931733431808
"CCC[C@H](C#N)[C@@H](O)c1ccc(C(F)(F)F)cc1
",3.67868,0.8694063177169999,3.204055432526832
"C[C@@H]([NH2+]Cc1cnc(-c2ccccn2)s1)C(C)(C)C
",2.7031,0.928495080807,3.8295525949953997
"CC[C@H](C#N)NC(=O)c1ccnc(OC2CCCCC2)c1
",2.82508,0.897088251295,2.9049505375053752
"CCN(CC)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
",3.05872,0.753543602585,1.9597281592535647
"CC(=O)N[C@@H]1CCCN(C(=O)C[NH+](Cc2ccc(C)s2)C(C)C)C1
",0.97692,0.8133129378689999,4.0855377580773835
"CCOC(=O)[C@@H]1C(=O)N=C(N2CCCCC2)N[C@H]1c1ccco1
",1.4717,0.6774089171850001,3.55862444734092
"C[C@H]1C[C@@H]1NC(=O)NC[C@@H](C)N1CCc2ccccc21
",2.1452,0.885701454182,3.2267972119554305
"CCN(CC)C(=O)CN1CCC([NH+]2CCCCC2)CC1
",0.388,0.8071549115369999,3.689138467456214
"CN(C)c1ncc(C[NH+]2CCC[C@@H]3CCC[C@@H]32)s1
",1.5565,0.904160724882,4.992563283806964
"O=C(/C=C/c1ccccc1Cl)Nc1ccc([N+](=O)[O-])cc1Cl
",4.5535,0.482945230937,2.0095720331010067
"O[C@@]1(C[NH2+]C2CCN(C3CCCCC3)CC2)CCOC1
",0.4983,0.805697920481,4.0082444204177055
"O=C1CC(=O)N(Cc2ccsc2)C1
",1.0495,0.670372545461,2.6900447396138163
"Cc1nc(CN2CCOC[C@H]2C2CC2)oc1C
",1.90224,0.808074164241,3.1750686912214534
"CC(C)(c1ccccc1)[C@H](OC(=O)C[C@@H]1COC(=O)C1)C(F)(F)F
",3.3915,0.7534162502609999,3.5495869673296703
"CC(=O)CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1
",2.757,0.791091072016,2.9509133580961744
"CNC(=O)c1ccc(CNC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
",1.8396,0.698806151071,2.0203226401485916
"COC(=O)[C@@H](N)CC(=O)OC(C)(C)C
",0.2185,0.679968444745,2.600174865402705
"CCC(CC)[C@@H](O)[C@H]1CCc2ccccc2C1
",3.5886,0.819962892816,3.075658511452397
"CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1
",1.8679,0.8186163013869999,2.5019945712189173
"COc1ccc2c(c1)C=C(C(=O)N1C[C@@H]3CC[C@H]1C3)CO2
",2.4819,0.8369581484909999,3.968186212316631
"O=C(Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1)NCC(F)(F)F
",3.7696,0.672782604067,2.2099486339027994
"CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccccn3)C2)c1
",3.9229,0.66037546624,2.6362536925050986
"C[NH+](CC(=O)NC(C)(C)C)C1CCC2(CC1)OCCO2
",0.1015,0.794004490008,4.71575550366372
"CCC(CC)C(=O)[C@H](C)OC
",2.0266,0.614558433844,3.1229045061176874
"CSc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CCCN2CCCC2=O)cc1
",1.0178,0.6810669177490001,4.07537826878197
"COc1cc(CNC(=O)C(C)C)ccc1OC[C@@H]1CCCO1
",2.5252,0.839489514432,2.4359844926222447
"Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)Nc1cncc2ccccc12
",2.60784,0.584886824764,2.732779403133568
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
",1.082,0.753313591832,2.4812873323525224
"CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1Cl
",3.7471,0.878103875657,2.983207203340603
"CCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)c1
",4.5483,0.5023761185369999,1.7790738084975004
"C[C@H](NC(=O)c1ccoc1)C(=O)N1CCN(Cc2ccsc2)CC1
",1.8038,0.902013647736,2.798709119056534
"O=C(NCC[NH+]1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1)[C@H]1CC(=O)N(c2ccccc2)C1
",0.1048,0.455488783264,3.604964258504944
"COc1ccc(OC(=O)[C@H]2SCCc3sccc32)cc1F
",3.8318,0.615023105362,3.178982075966913
"Cc1nc(-c2ccc(Br)cc2)[nH]c1C
",3.45604,0.807970918122,2.059650999893321
"C[NH+]1CCC2(CC1)CNC(=N)N2c1ccc(Cl)c(Br)c1
",1.49417,0.719007554262,4.900372437739367
"Cc1ccc(CNC(=O)N[C@H](C)CN2CCOCC2)n1C
",0.8534200000000001,0.8596849468700001,2.8644217891351005
"C#Cc1cccc(N(Cc2ccco2)C(=O)COCC)c1
",2.8306,0.7603197733079999,2.4576759281244787
"C[NH+](C)CCN(Cc1ccc(F)cc1)C(=O)Cc1n[nH]c(=O)c2ccccc12
",0.778,0.643959095587,2.9814716147697697
"C[C@H]1C[C@](O)([C@]2(C#N)CCOC2)CC[C@H]1C
",2.10388,0.743317430714,4.57055904079261
"Nc1nc(-c2cccc(F)c2)c(Br)s1
",3.2939,0.850507148405,2.3229551419051564
"CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1C
",3.3977,0.7741545340289999,3.2109542569917853
"Cc1ccc(SC/C([O-])=N/S(=O)(=O)c2ccccc2C)cc1
",2.54324,0.477685591597,2.6149848956482966
"Cc1n[nH]c(-c2cccc(CNC(=O)Cc3cccc(OC(C)C)c3)c2)n1
",3.42622,0.659232434081,2.3791125752246347
"CCC(=O)c1ccc(OCC(=O)N2CCC[C@H]2c2ccc(OC)cc2)cc1
",4.0304,0.6685357378,2.395141919870268
"CC(C)(C)[C@H](NC(=O)c1ccc(C#N)cn1)C(N)=O
",0.58308,0.8437831611290001,2.8301640144438758
"O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1
",3.4483,0.414258638904,4.652430345231295
"COC(=O)C(C)(C)C[NH2+][C@@H]1C[C@H]1c1ccccc1
",1.3051,0.807320685613,3.978229778680678
"CC(C)C[C@H]1COCCN1CC(=O)NC(=O)NC(C)(C)C
",1.3576,0.8309781098479999,3.0016436693735056
"CCC(=O)N1N/C(=C2\C(=O)N(Cc3ccccc3)C(=O)N=C2[O-])C[C@H]1c1ccc2c(c1)OCO2
",1.7786,0.693566653153,3.607919056284484
"C[C@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)N[C@@H](C)Cn3cncn3)CC2)C1
",0.6887,0.756994458546,3.398070801885994
"COCCn1cc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cn1
",2.45224,0.763125137154,2.572478660925807
"C[C@H](c1ccc(F)c(F)c1)[S@](=O)Cc1nnnn1C1CC1
",2.2961,0.8511734011740001,3.669166153492285
"COc1ccc2cc(C[NH+]3CCC[C@H](Cn4ccnn4)C3)ccc2c1
",1.935,0.778212700892,4.125746985954802
"CSc1cccc(NC(=O)NCc2ccc(C)cc2)c1
",4.03862,0.8027452850210001,1.7050137710999405
"C#CCNCC(=O)NC[C@@H](C)CO
",-1.0462,0.383385678025,3.146919963785328
"C#CCCCOC(=O)c1ccc2c(c1)NC(=O)CCN2C
",2.0352,0.525050263843,2.5478360585025737
"[NH3+][C@H]1CCC[C@@H]1CCSc1n[nH]c(=O)n1C1CC1
",0.7991,0.788713808394,4.144392366915973
"CCNC(=O)Nc1cc(-c2ccccc2C)nn1C
",2.5369200000000003,0.886900719616,2.080101773713196
"c1ccc(-c2ccc(NCc3ccc4c(c3)OCO4)nn2)cc1
",3.4844,0.78176531617,2.0076434519035993
"O[C@@H](C1CCCCCC1)[C@H]1CCO[C@]2(CCOC2)C1
",2.9034,0.776138690231,4.289709529908967
"Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",1.80162,0.66896604248,5.153218320145793
"CC[NH2+][C@H](Cc1ncnn1CC)[C@@H]1CN(C)CCO1
",-0.877,0.76288471616,4.499250168008151
"CC(=O)NCCOc1ccc(C)c(C)c1
",1.81834,0.7699666051270001,1.6558550700234278
"CN[C@]1(C#N)CCC[C@@H](Oc2cc(F)ccc2[N+](=O)[O-])C1
",2.53708,0.679245885168,3.544591352431277
"CC[C@H](NC(=O)N1CC[C@H](C)[C@@H]1C)c1cccc([N+](=O)[O-])c1
",3.4858,0.668025988972,3.2936748836408585
"CN(CC[C@@H]1CCC[C@]1(N)C#N)CC[NH+]1CCCC1
",0.00818,0.731429908099,5.387757860315845
"Cc1c(Cl)cccc1NC(=O)c1c(F)cccc1Cl
",4.693219999999998,0.81769649183,1.7447255707434532
"O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
",2.9827,0.513912712721,2.239853429305164
"C[C@H](OC(=O)c1ccoc1)c1nc2ccccc2n1C
",3.0843,0.6777684864219999,2.8166925505213225
"COc1ccc(-c2onc(C(=O)c3ccc([N+](=O)[O-])cc3)c2S(=O)(=O)c2ccccc2)cc1
",4.3222,0.215185741851,2.3433929064403043
"CCC1=NN(c2cc(F)c(F)c(F)c2)C(=O)C1
",2.6066,0.7314298259909999,2.7528425015729976
"CC[C@H](O)[C@@]1(C#N)CCC[C@H](C)C1
",2.47738,0.7102879584720001,4.182147430309081
"COC(=O)/C=C/C(=O)Nc1cc(C)cc(C)c1
",1.97114,0.6446037422209999,2.0337364815061068
"CCOC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1
",1.6949,0.773131383796,2.4196569584497354
"CSc1nnc(S[C@H](C(=O)Nc2ccc(C)c(C)c2)C(C)C)s1
",4.63224,0.720936655115,2.886979107629456
"CCN(C)S(=O)(=O)NCc1ccc(-n2cccn2)cc1
",1.1584,0.8800032213269999,2.3145245866002284
"CCS[C@H]1CC[C@@H](NC(=O)N(C)CCN(C)C2CC[NH+](C)CC2)C1
",0.9109,0.722240122572,4.615558444853294
"Cc1csc([C@@H](NC(=O)N2CCOC[C@H]2C2CC2)C2CC2)n1
",2.72302,0.923011783209,3.5731034071459917
"O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
",2.9982,0.736541633431,2.8001610001974058
"CC(C)C[NH2+]C[C@H]1CCCO[C@H]1[C@H]1CC=CCC1
",2.3573,0.7475471878509999,4.740533993866135
"Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)n1
",3.6711,0.725942565933,3.510576270184087
"CCC[NH2+][C@H](c1[nH]cc[nH+]1)[C@H]1CCOC2(CCSCC2)C1
",1.5357,0.874528060686,6.15504187778719
"CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sccc32)cc1
",3.0671,0.524013987959,2.3021577852839687
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",5.039619999999998,0.7029017415909999,1.4652853527671734
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCOC[C@H]2C2CC2)n1
",1.63686,0.868496543311,3.1349751866035342
"CC1CC(NC(=O)C2(c3ccc(F)cc3F)CCCC2)C1
",3.6913,0.8795623582100001,2.45313884589636
"C[C@@H](/N=C/C1C(=O)N(C(C)(C)C)C(=O)N=C1O)c1ccccc1
",3.1518,0.857783973857,3.849858532610488
"CC(=O)C[C@@H]1CCCCN1C(=O)NC1CCCCC1
",2.8623,0.8471943089569999,2.6420212452131064
"COC[C@](C)(NC(=O)NCc1cc(=O)[nH]c2ccccc12)c1ccccc1
",2.8891,0.622994652843,2.8757437180720657
"CCc1[nH+]n(C)c2c1NC[C@]1(C)COC[C@H]1N2
",0.6441,0.767299492559,5.517182549913933
"O=C([O-])COc1ccccc1/C=N/NC(=O)C1CC1
",-0.3246,0.580658546598,2.5328892918554318
"COc1c(/C=N\NC(N)=S)c(C[C@@H](C)Cl)c(OC)c2c1OCO2
",1.7694,0.34870792691299995,3.5990494372997848
"Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)n[nH]1
",0.22244,0.768317189926,4.273062932902558
"O=C(NC[C@@H]1CCCO1)Nc1cnn(Cc2ccccc2)c1
",2.2319,0.8917339163150001,2.4758896233723893
"CC[C@H](C)[C@@H]1CCCC[C@H]([NH2+]C)C1
",2.1746,0.649539978369,4.584945891847543
"CCN(C[C@H](C)C#N)C(=O)Nc1cc(F)cc(Br)c1
",3.6016800000000004,0.8948906271770001,2.889383688652021
"CC1(C)CCCN(C(=O)NCc2cscn2)CC1
",2.8648,0.888473314917,2.4939801318742685
"C[C@@]1(C(=O)[O-])CCCCCC[C@@H]1O
",0.4577,0.658589122949,3.638553135664621
"Cc1ncsc1CNc1ncnc2c1CCCCC2
",3.12252,0.862251401805,2.591022844623417
"O=C(NCc1cccnc1)c1cc(-c2ccncc2)nc2ccccc12
",3.6218,0.600147288835,1.971065853100022
"CC(C)C[C@H](CO)Nc1ccc([N+](=O)[O-])cc1Cl
",3.0671,0.609053827432,2.6631156122958903
"COc1ccc(N)c(SCc2c(Cl)cc(C)nc2Cl)c1
",4.57992,0.484288929711,2.491617613573256
"O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)NC1CCCCC1
",3.3138,0.625875030082,2.1612149987489246
"COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o1
",4.3471,0.7495047285619999,1.7673205435090915
"Cc1c(C)c2ccc3c(c2oc1=O)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO3
",2.8447400000000003,0.7777734762720001,3.705408290320349
"CCC(=O)N[C@@H]1CCCN(C(=O)N[C@H](C)C2CCCCC2)C1
",2.6554,0.835363284517,2.975376111860632
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1cnn(-c2ccccc2F)c1
",1.7869,0.801338740133,3.0863163060000485
"Cc1[nH+]cn(C[C@H](C)[C@H]2CC[NH+]3CCC[C@H]23)c1C
",0.62234,0.826958447978,6.396656246475271
"Cc1ccc(O)c(NS(=O)(=O)c2cc(F)c(F)c(F)c2)c1
",2.91872,0.669691678871,2.137416697355245
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)ccc1O
",1.5918,0.7405590319490001,2.690647197336885
"CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
",3.10022,0.6350825386010001,2.608122629577748
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(C)c1
",1.8670400000000005,0.727705030729,3.0062002070989013
"Cn1cc(C(=O)OC[C@@]2(C)CCCO2)c(-c2cccs2)n1
",2.8745,0.808793100884,3.2594813067361437
"COc1cc(OC)c(NC(=O)[C@H](C)c2ccc(Cl)s2)cc1F
",4.3,0.843776035669,2.7395125819522708
"CC1(C)CN([C@@H]2CCN(c3ccccc3Cl)C2=O)CC[S@@]1=O
",2.2882,0.830540538187,3.7940688019310063
"C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)Cc1cccc2ccccc12
",2.2543,0.6768198406029999,3.0416230219214797
"CC[C@H](C)C[C@H](C)NC(=O)[C@@H]1CCC[NH2+][C@@H]1C
",1.2892,0.756924359974,4.66282672162354
"Cc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1C
",3.3167800000000005,0.870897654756,1.8900667162602964
"C[C@@H]([C@@H](C)N(C)Cc1ccc([N+](=O)[O-])c(O)c1)S(C)(=O)=O
",1.5538,0.6368503107600001,3.3885499731209325
"[NH3+]Cc1ccccc1CS(=O)(=O)N1CCN2CCC[C@@H]2C1
",0.0383,0.877441763531,3.2526274605822985
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc21
",3.0854,0.699913322847,2.065387181771353
"COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)cc1OC
",4.6869,0.6241915544259999,2.1575278061366103
"CCC[NH+](C1CCC([NH3+])CC1)[C@H]1CCOC1
",-0.3767,0.701644150043,5.772753490244452
"COc1cc(C(=O)Nc2nccs2)ccc1OCCC(C)C
",3.8289,0.8158508730949999,1.969888121454748
"Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1
",4.198919999999998,0.822506339999,2.707749237603709
"COc1cc(Br)ccc1[C@H]([NH3+])C(=O)[O-]
",-0.5094,0.82627466646,3.782350392578232
"O=C(OCC1CC1)c1cnc(Oc2ccccc2)cn1
",2.8357,0.7762397517990001,2.1184521349139835
"CC1CC[NH+](CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)CC1
",2.6712,0.587813535521,3.3715000346433985
"O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1F
",3.8059,0.738993278293,2.0310348401891147
"C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COCc2ccccc2F)C1=O
",2.3095,0.712600404012,3.0004902287123727
"C[C@H](OC(=O)c1ccccc1I)c1nc2ccccc2c(=O)[nH]1
",3.4457,0.509769929786,2.701768997739346
"COC(=O)c1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
",2.7728,0.527663101907,1.7596386740727343
"CC(C)C(=O)NC[C@@H]1CCCN(S(=O)(=O)CCC2CC2)C1
",1.6005,0.782456193523,2.841150739934525
"COc1ccc(C)cc1NC(=O)CNc1ccc(OC2CCCC2)cc1
",4.37562,0.74199835879,1.937769797155969
"Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@@H](C)[NH3+])CCO3)s1
",1.78052,0.885668925043,3.5020286612008853
"C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)NC12CC3CC(CC(C3)C1)C2
",4.3022,0.747559393479,3.9892807817017033
"CCC[NH2+][C@@H]1c2c(C)ccc(C)c2S(=O)(=O)[C@H](C)[C@@H]1C
",2.12984,0.932196152906,4.849966059145976
"O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
",4.4856,0.5682837003100001,2.528692190652116
"Cc1ccc(/N=C2/COCCN2)cc1
",1.6448200000000002,0.73623524837,2.995379272371313
"CCOc1cc(C[NH+]2CCC[C@H](C(=O)N(CC)CC)C2)ccc1O
",1.4542,0.8010025355850001,4.088697824876255
"CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)n1nc(C)n2c(cc3occc32)c1=O
",3.81234,0.4418795696410001,3.3046523049030867
"CC[C@H](NC(=O)NCc1ccc(OC)nc1)c1cccc([N+](=O)[O-])c1
",2.9489,0.587601795207,2.640500021381716
"COc1ccc([C@H](C)N(C)C(=O)c2cc(Cc3ccccc3Cl)no2)cc1
",4.7606,0.587274032169,2.72149988295981
"COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)cc1
",3.95966,0.458399413203,2.6741244173727647
"CC(C)(C)c1ccc(SCC2(CS)CCOCC2)cc1
",4.8028,0.6037642579379999,2.7547037074793495
"Cc1cccc(NC(=O)N2CCC3(CC2)OCCO3)c1C
",2.67424,0.861390424316,2.7119559221207594
"Cc1ccc(F)cc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1[NH3+]
",2.46902,0.865564381477,3.5323924217399263
"Nc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)NC[C@H]3C2)c1
",0.3203,0.780832024094,2.9982151263647907
"N#Cc1nn(C(N)=O)c(N)c1C#N
",-0.86454,0.5547306247820001,3.2444940486513607
"CC(C)c1nc(NC(=O)N2CCC(Nc3ccccc3F)CC2)n(C)n1
",3.1860000000000004,0.865243638068,2.543929173341427
"O=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(C(=O)C2=CCCCC2)C1
",4.4876,0.7936300544499999,2.9417768444750787
"CC1(C)C[NH+](C[C@@H](O)COCc2ccco2)C1(C)C
",0.8604,0.8168358801379999,4.477083106864168
"CCCNc1cc(C)ccc1C(=O)N(CC)CC(F)(F)F
",3.84132,0.8384144527840001,2.238224114937664
"C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)[C@@H]1C[NH3+]
",1.5376,0.804493233936,4.053128802092049
"CC(C)NC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Cl
",2.555,0.887554663979,2.036869261457809
"Cc1cc(C)n(C[C@H](C)NS(=O)(=O)c2cn(C(C)C)cn2)n1
",1.64434,0.882602060415,3.265443638014851
"COc1ccc(C)cc1-c1csc(NC(=O)COC2CCCC2)n1
",4.02482,0.8271266080740001,2.16472042940808
"COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(C)C
",4.61834,0.547799705263,3.1412830795281805
"COc1cccc2cc(C(=O)/C=C/c3ccccc3F)oc12
",4.4766,0.5034071220499999,2.172694785758184
"CC[C@H](Oc1ccc(C)nc1C[NH3+])C(=O)[O-]
",-0.96078,0.731725977331,4.1045481473410375
"O=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1C[C@H]1CCCO1
",3.7547,0.7037397549429999,2.831502265237935
"CCc1cccc(O[C@H](C)C(=O)Nc2ccc(OC)cc2)c1
",3.6636,0.8614048331569999,2.058900125376587
"COc1ccc(OC)c([C@H]2OC(COc3ccc4c(c3)OCO4)=NN2C(C)=O)c1
",2.7023,0.73333209196,3.0764145170003623
"CCn1c(-c2ccc(OC)cc2)ccc1[C@@H](O)C(F)(F)F
",3.7793,0.904215004968,2.9123223998535512
"CC[NH+]1CCC[C@@H]1C[NH+](C)CCC(=O)[O-]
",-3.2917,0.501161506019,6.7911760336257485
"C[C@H](NC(=O)C[C@H](O)c1ccccc1)c1ccc(S(C)(=O)=O)c(F)c1
",2.5301,0.822639612349,2.8444942404491163
"C[C@H](C(=O)OCC(=O)N(C)[C@@H]1CCCc2ccccc21)c1cccs1
",3.9308,0.736226304919,3.1565723234266203
"CCN[C@H]1CCCC[C@@H]1[NH+](C)Cc1cccc(C)n1
",1.32542,0.8474170655169999,4.346644828952977
"COc1ccc(C(=O)CCCC2OCC(C)(C)CO2)cc1OC
",3.4559,0.70431444241,2.4697303979738336
"Cc1ccc(C(=O)NNc2cccc(C(F)(F)F)c2)cc1F
",3.90982,0.644194687246,1.9813479725713723
"COc1ccc(OC)c([C@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)c1
",3.9531,0.5821334037929999,2.8980574930340115
"C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)c2ccc(F)cc2)c1
",3.6654,0.7789630598180001,2.5459274942958405
"C[C@H](O)C[C@H]1CCCN1C(=O)NCC1(C)Cc2ccccc2C1
",2.7364,0.89264488734,3.4691703860176286
"O=C(NCCc1nnc2ccccn12)NC[C@H]1CCCO1
",0.75,0.865263869184,2.7734980561157965
"CC1CCN(C(=O)c2ccccc2NC(=O)NCCc2cccs2)CC1
",3.9844,0.8057381417980001,2.0563076433098164
"CCCCn1c(N)c(N(C)C(=O)CSc2ccc(F)cc2)c(=O)[nH]c1=O
",1.8131,0.7186039871590001,2.417118546885112
"O=C([O-])c1ccc(Cl)cc1NC(=O)c1cc(Cl)nnc1Cl
",2.0526,0.922558770343,2.7047586001892547
"CCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
",2.5181,0.5058888665119999,2.8080672358561216
"[NH3+][C@@H](Cc1cccc(F)c1F)[C@H]1CN2CCC[C@@H]2CO1
",0.981,0.910997813859,4.090315459497361
"CCn1nc(C)c(CN(C)[C@@H]2CCCN(c3ccccc3)C2)c1C
",3.62064,0.8170396065000001,2.688573205226118
"N#CCCCCNC(=O)N[C@@H](c1ccccc1F)C1CCCC1
",4.05008,0.7179633139920001,2.7918365501868987
"CC[C@@H](CSC)[NH+](C)Cn1nc(-c2cccs2)[nH]c1=S
",2.2829900000000003,0.7669975233140001,4.910559510717564
"CCCC(=O)N1c2c(C)cccc2[C@@H](Nc2ccccc2C)C[C@@H]1C
",5.38194,0.786207268847,3.0849692372170536
"Cc1cc(CCC(N)=O)cc([C@H]2CCC[NH+]2Cc2cccnc2)n1
",1.12292,0.846672131651,4.3146722670466735
"CN[C@]1(C#N)CCC[C@H]1CCOc1ccc2c(c1)OCO2
",2.46608,0.900832525223,3.596149216500504
"Cc1nc(-c2ccc(C(=O)NCC(=O)NC3CCCCCC3)cc2)no1
",2.61382,0.800415378531,2.069891643309816
"O[C@@H](CC[C@H]1Cc2ccccc21)C1CC1
",2.8774,0.789425744973,3.0449199723871345
"COc1ccc(-c2c(C)nn(C)c2N)cc1OC
",1.99492,0.90529498784,2.006945410293328
"C[C@@H]1CN(S(=O)(=O)[C@@H]2CCC[NH2+]C2)C[C@H]1C
",-0.3702,0.7501765056499999,5.037088183620615
"C[C@@H](c1ccccc1F)N(C(=O)C1CCC1)C1CC1
",3.6778,0.787339233898,2.620302014443876
"CCN(Cc1ccccc1C)S(=O)(=O)c1cccc(S(=O)(=O)NC)c1
",2.11392,0.798046638806,2.107721145678904
"CCO[C@H](C)C(=O)OCC(=O)NC(C)C
",0.4792,0.670585141857,2.530694177888956
"C[C@H]1C[C@H](C)CCN1C(=O)c1cc(-c2cccnc2)nc2ccccc12
",4.5574,0.653881123495,2.8885721498447317
"CCN(CCO)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
",0.4096,0.7943362148299999,3.147044322136185
"CC(=O)NCCCC(=O)Nc1cc(NC(C)=O)ccc1F
",1.6389,0.7030706666399998,1.838910017193303
"CCN(CCC(=O)[O-])C(=O)c1cc(Cl)ccc1F
",1.0812,0.816578579656,2.5436827336842214
"C[C@@H](C(=O)Nc1nccs1)c1ccc(Br)s1
",3.7093,0.911248310347,2.994546930883075
"CCOC[C@H](O)CSC1COC1
",0.5158,0.678781231198,3.3847579190404837
"O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccc(Cl)cc1
",1.5111,0.702250435626,1.909289156003295
"CO[C@H](C)c1noc([C@H](C(C)C)[C@@H](C)[NH3+])n1
",1.147,0.830197369922,4.529906265538697
"NC(=O)c1ccc([N+](=O)[O-])s1
",0.7552,0.536063808161,2.444793970249483
"O=C(C[C@@H]1C(=O)Nc2c(-c3ccccc3)cnn21)Nc1cccc(F)c1
",3.2112,0.7470232438269999,2.9099959449984034
"Cc1cc(F)cc(S(=O)(=O)N(C)CC[NH+](C)C)c1
",-0.10088,0.8402811274099999,3.380297913716955
"CC[NH+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cccc(C[NH3+])c1
",-0.8838,0.7501394893719999,4.811712572590428
"COc1cc(OC)cc(-c2onc(C)c2C(=O)NC2Cc3ccccc3C2)c1
",3.56442,0.7170216450910001,2.405388121585739
"Cc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1
",5.15492,0.35281741756,2.6915849125708777
"O=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCN(c2ncccn2)CC1
",3.6823,0.609008486519,2.445331936907552
"CCn1c(SCC(=O)c2ccc(OC)cc2)nc2ccccc21
",4.0398,0.4880772392230001,1.8258579547920155
"Cc1nnc([C@H]2Cc3ccccc3CN2Cc2ccc(Cl)c(F)c2)o1
",4.47012,0.663148937714,2.9060850763267703
"COc1ccc(CCNC(=O)c2cccc3c2NC(=O)C3)cc1OC
",2.1709,0.847640939176,2.150649069329406
"Cc1csc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3C)CC2)n1
",3.6023400000000003,0.822691737437,3.020951819634636
"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N[C@H]1CCCCNC1=O
",2.60014,0.8608292903749999,2.7781869334072558
"O=C(c1c[nH]cn1)N1CCO[C@H](Cc2cccc(F)c2)C1
",1.6325,0.942050777814,3.038810499674353
"Cc1ccccc1[C@@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1
",2.15442,0.35244008950800004,3.4775749801697526
"Cn1nc(C(=O)NCc2ccco2)cc1NC(=O)Cc1ccccc1
",2.1243,0.723115018968,2.1252608515612557
"CCOC(=O)C1=C(CC)[C@H](C(=O)OCC)C(C)=N1
",1.8674,0.7059762562440001,3.33867234306512
"COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(OC(F)(F)F)cc1
",4.0318,0.702866852833,2.066961589368386
"CS/C(=N\c1ccccc1F)N1CCCCC1
",3.6621,0.5446885122730001,2.485847743536004
"CC(C)c1ocnc1C[S@@](=O)[C@H](C)C(=O)NCC(F)(F)F
",2.1137,0.872331252011,4.056886196897157
"C[C@H](O)CC#CC[NH+]1CCC[C@H](c2cccnc2)C1
",0.6182,0.795426294068,4.918059281167429
"CCOC(=O)N[C@H]1CCCN(CC(=O)NC2(c3ccccc3)CCC2)C1
",2.3925,0.818510944879,2.7568213337717933
"CC[C@](C)([NH3+])C(=O)N1CCOc2ccccc2C1
",0.8182,0.856830190686,3.3053520353728114
"O=C(c1cccc(F)c1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[NH+](Cc1cccnc1)CC2
",1.8126,0.642317285678,4.07811422500996
"O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2ccccc2OC1
",2.5717,0.8246603648649999,2.9391272027823216
"O=C(COc1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",2.2776,0.807645061946,2.020674939442696
"CCC[C@H](C)C(=O)N1CCC2(CC1)OC[C@H](C)O2
",2.1766,0.7780516368960001,3.851285464984652
"CCNC(=O)CN(CC)C(=O)CC1([NH3+])CCC1
",-0.4743,0.6857879886920001,3.1493373510713263
"Cn1cnc2cc(OS(=O)(=O)/C=C/c3ccccc3)ccc21
",2.9528,0.688177811838,2.455490390153789
"CCN(CC)C(=O)CCC(=O)Nc1ccccc1N1C[C@H](C)O[C@H](C)C1
",2.8873,0.804643613669,2.9217089190755017
"CCC[C@@H]1CN(C[C@@H]2CCCO2)c2ccccc2C[NH2+]1
",1.9177,0.914782086041,4.041423191104972
"Cn1c(C[NH3+])nnc1S[C@@H]1CCOC2(CCCC2)C1
",1.1409,0.914620816914,4.521694246202396
"CCOCC(=O)N1CCC[C@H]1c1cccc(Cl)c1
",3.04,0.82977684972,2.4330850127483785
"COc1ccc(C(=O)N[C@H]2CCCC[C@H]2C(C)(C)C)cc1OC
",4.0385,0.877960510955,2.714109861926333
"CC[C@H](c1ccccc1)[S@](=O)CC(=O)Nc1cccc(C#N)c1
",3.39678,0.866722956322,3.1722492025856743
"CC[C@H](O)c1nc2ccccc2n1CC(C)C
",3.1357,0.8672734124349999,2.570280291057786
"CC[NH+](CCNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1)C(C)C
",-0.0018,0.66467376286,4.396921221811859
"COc1cc(C(=O)Nc2nccs2)ccc1OCC(=O)Nc1ccc(F)cc1
",3.5606,0.616676543486,1.940740621585741
"Cc1cccc(C(CO)(CO)Cc2cccc(F)c2)c1
",2.59922,0.877166393717,2.3824127734134155
"COCCC[C@@]1(C(=O)[O-])CCCN(C(=O)c2sccc2C)C1
",1.4554200000000002,0.750314113232,3.3695351292410463
"COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1
",4.14314,0.541703949022,1.903770608790232
"O=C(NCCc1nnc2ccccn12)c1ccccc1C(=O)c1cccs1
",2.9943,0.519639161008,2.2803499150999493
"COc1ccc2c(c1)=C[C@H](CN(c1ccc(C)c(C)c1)S(C)(=O)=O)C(=O)[NH+]=2
",-0.5846600000000001,0.775276959399,3.919936101364448
"COc1ccc(-c2noc(CN(C)C(=O)c3cc(OC)cc(OC)c3)n2)cc1
",3.0346,0.612739765369,2.126448829959644
"COc1ccc(OCC[NH+]2CCC[C@H]2c2cc(C(C)C)on2)cc1
",2.6054,0.844784399585,4.207575277080118
"Cc1nccn1-c1cc(N2CCC(C(=O)Nc3ccc(F)c(F)c3)CC2)ncn1
",3.10402,0.721684857388,2.4261042171653404
"CC(C)(C)OC(=O)N1CCc2cccc(C[NH+]3CC[C@H]([N+]4=CCCC4)C3)c21
",2.0185,0.829748657385,4.876472074766545
"CCCC1(Cc2c(C)cc(C)cc2C)C[NH2+]C1
",2.51786,0.8201359351369999,3.3676057122753384
"Cc1cccc(C)c1NC(=O)[C@H]1CCCN(C(=O)NC2CC2)C1
",2.82594,0.894667229512,2.442745968893192
"CCOc1ccccc1/C=C/C(=O)N[C@@H](C#N)C(C)(C)C
",3.15298,0.83403386669,2.9371920354810825
"C=CCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
",2.3691,0.778444333185,2.7095737542162635
"CC(C)NC(=O)c1ccc(CN2C(=O)CSc3ccccc32)o1
",3.0567,0.924870814438,2.3089355126188043
"CCc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccccc2)cc1
",4.581,0.304905927069,2.4996703704816348
"Cc1ccc(NC(=O)Nc2c([O-])c3ccccc3oc2=O)cc1C
",3.12744,0.699028068885,2.461106741992314
"CC(=O)C[C@H]1CCCCCN1C(=O)N1CCCCCC1
",3.2061,0.767298134511,2.6458844533553307
"CN(Cc1cscn1)[C@H](C[NH3+])c1ccccc1C1CC1
",2.4355,0.8868237152590001,3.5925994331124165
"CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)CN1CCc2ccccc2C1
",-1.2461,0.654467659995,3.6858254530522614
"CCC1(CC)[C@@H](NC(=O)N(C)Cc2cccnc2)[C@@H](C)[C@@H]1OC
",3.0627,0.866243536488,3.882260200526837
"Cc1noc(CN[C@H](C(=O)Nc2ccccc2)c2ccccc2)n1
",2.84762,0.724004288545,2.4707925782060816
"O=C(N[C@H](c1ccccc1F)C1CCCC1)N1CCC(CO)CC1
",3.4709,0.8664562717059999,2.7577004234043616
"CC[C@H](C)N(C)C(=O)c1cc(F)ccc1N
",2.2784,0.8020497992769999,2.5629856122017567
"CCc1ccsc1CNC(=O)NC[C@H](C)N1CCOC[C@@H]1C
",2.2189,0.845357489278,3.5334810746397896
"Cc1cc(C)nc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1
",2.10834,0.8463776975489999,2.103372115297521
"COc1cccc(CC[C@H]2CCCN(C(=O)Cn3cnnn3)C2)c1
",1.5531,0.811265969518,2.737651479304981
"CN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1C[C@H]1c1cccc(F)c1
",3.8326,0.646669543213,2.9766766932250093
"CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4cn[nH]c34)ccc2Cl)cc1
",4.6681,0.346940769358,2.255902232674888
"COc1ccc(NC(=O)CCOc2cc(C)cc(C)c2)c(OC)c1
",3.72824,0.816825793451,1.8479990496846208
"C=CCN(CC=C)C[C@@H]1CCC(C)(C)[C@H]1[NH2+]C
",1.6584,0.673174093248,4.7556307940610925
"Cc1ccc(NC(=O)NCc2cccc(Cn3cncn3)c2)cc1C(N)=O
",2.05542,0.623568580142,2.1672574303694905
"COc1ccc([C@@H]2C(C#N)=C(N)N3C(=S)N(c4ccccc4)C(=O)[C@H]23)cc1
",2.48858,0.8282220208319999,3.3339468894255706
"COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1
",5.2692,0.223827508449,2.324156385679368
"COc1cccc(CNc2nnnn2C)c1OCc1ccc(Cl)cc1
",3.0632,0.6902821458089999,2.201582005407412
"O=C([O-])COCCNC(=O)[C@@H]1CCCCO1
",-1.5618,0.590719206437,3.236922315498462
"CC(C)C(=O)NC[C@@H]1CCC[NH+](Cc2cc(Cl)cc(Cl)c2O)C1
",2.2661,0.756233607324,4.279571400387871
"COc1ccc(-c2cnc(CN3C[C@H](C)OCC3(C)C)o2)cc1
",3.3495,0.849376209785,3.0427443823547318
"C[C@H]1CN(c2ccccc2C[NH2+]C2CCC(O)CC2)C[C@@H](C)O1
",1.6671,0.894725130207,4.0267293424458135
"COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2=O)cc1
",1.6116,0.799968108054,2.7473290756603888
"Cn1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21
",2.9476,0.500985706014,2.697839727020206
"Cc1ccsc1CNC(=O)CCCC[NH3+]
",1.08492,0.711480585272,2.96133092100172
"C[C@]1(NC(=O)CNc2cc(F)cc(F)c2)CCS(=O)(=O)C1
",1.0701,0.8823749320640001,3.0505313067361435
"C[C@H](NC(=O)[C@H](C)N1CC[NH+](CCCO)CC1)c1ccc2c(c1)CCCC2
",0.7140000000000001,0.670439771695,4.0589124344069045
"Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1Cl
",3.78282,0.8026604727140001,2.2435336028399067
"C=C(C)Cn1ccc(-c2ccsc2)n1
",3.1877,0.691735169526,2.7023055856921374
"CC(C)[C@@H](C)NC(=O)CSCC[NH3+]
",0.1222,0.6212856343150001,3.681393952149904
"CCN(C(=O)[C@@H]1COc2ccc(F)cc2C1)[C@H](C)CS(C)(=O)=O
",1.6584,0.822374333503,3.3350897981191725
"C[C@@H]([NH3+])C(=O)N1CC[C@@H](O)C1
",-1.79,0.503514466386,3.9388186253255153
"Cc1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1
",2.85652,0.7958619499940001,3.1550881281206564
"Cc1cnc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)s1
",3.07022,0.671869600038,2.367950813909028
"CNC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1
",3.3612,0.8602926761830001,1.7789054167786509
"COc1ccc(C[NH+]2CCc3nnc([C@@H](C)NC(=O)C(C)C)n3CC2)cc1OC
",0.7697,0.726826753975,4.1001934964322135
"Cc1cc(C)c(C)c(OCC(=O)N/N=C/c2ccc(Br)o2)c1
",3.49646,0.637109420419,2.33715841393329
"CCc1cc(C(=O)N2CC[C@](O)(CN3CCOCC3)C(C)(C)C2)cc(=O)[nH]1
",0.8727,0.825917822384,3.4470647250650717
"CCN(CC)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)C2)cc1
",1.9496,0.906222468796,2.5290214924125363
"CC(C)[C@H](CNC(=O)N[C@H]1C[C@@H]1C)N1CC[NH+](C)CC1
",-0.4511,0.664526283113,4.6525475782557955
"C/[NH+]=C(/NCCc1cc(C)cc(C)c1)NCc1ncc(C)s1
",1.05666,0.57854406655,3.2587953174845237
"CNC(=O)/C(C#N)=C(/[O-])C1=NN(c2cc(C)ccc2C)C(=O)CC1
",0.6702199999999999,0.509169043971,3.1844472418598415
"CCc1nc(COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cs1
",4.2151,0.6344286109130001,2.3862537589878197
"CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2cc(C)ccc2C)CC1
",1.71524,0.774193837769,4.215688856627572
"CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1F
",4.4591,0.741091286415,2.4039894796019645
"CC[C@H](C)[C@H](NC(=O)N1CCCCC1)C(=O)[O-]
",0.3465,0.7887794785600001,3.2262689211513926
"C=CC(=O)NCOCC(C)C
",0.9187,0.371362830137,2.770808824360889
"Cc1cnc(CN2C[C@@]3(CCCN(C(=O)c4cccc(O)c4)C3)CCC2=O)cn1
",2.53562,0.863048619967,3.5502230559456702
"O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
",2.9509,0.718911025512,3.474137437255321
"CCOc1cc2c(cc1OCC)CN(C(=O)NC[C@@H]1CCC[NH+]1CC)CC2
",1.6189,0.766963633184,4.078768178662648
"C[C@H]1[NH2+]CCC[C@@H]1NC(=O)c1cccc(OC(F)F)c1
",1.1321,0.8823628164920001,3.834315279948333
"CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC(C)C)cc2)C1
",1.6205,0.891296470383,2.4582582285085763
"CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
",1.5935,0.6932016716399999,2.4220732991161285
"COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccoc2C)cc1
",2.79522,0.570166547493,2.341402833609136
"Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2
",1.7610400000000002,0.7105687729100001,3.3307679924405846
"COc1cccc(CN(C)C(=O)C(=O)Nc2cccc3cccnc23)c1
",2.8405,0.7302028509190001,2.1210111942453658
"COCCN(C)C(=O)[C@H]1CCC[NH+]([C@H](C)c2cccc([N+](=O)[O-])c2)C1
",1.0555,0.5971109609899999,4.294957043567201
"O=S(=O)(N[C@H]1CCSc2c(F)cccc21)c1ccc2c(c1)CCCC2
",4.2199,0.836353280872,2.9084889224806165
"Cc1cc(N(C)C)ccc1NC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",4.30362,0.823688254207,3.0196009318267105
"CCc1cccc2c(/C=N/n3c(C)nnc3C)c[nH]c12
",2.82084,0.736767281628,2.763671260978482
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](C)CC(=O)Nc2cccc(F)c2)C1
",0.91,0.7323155666519999,3.758049604439976
"CCC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1
",2.8569,0.8445830830969999,3.581717470988369
"COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C2)c1
",2.693,0.7285717216519999,2.401511719042164
"C[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1
",3.3921,0.907319735489,2.79898432378948
"CC[C@@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12)c1ccccc1
",5.8313,0.450037412802,2.52623117925377
"Cn1cc(Br)cc1C(=O)Nc1cc(Cl)c(Cl)cn1
",3.7417,0.8721450582860001,2.4405560853325743
"COc1ccc(NS(=O)(=O)CCc2ccccc2)cn1
",2.0746,0.8885716006829999,1.9666574957962981
"CCCc1ccc(C(=O)N[C@@H](C)c2cccc(S(=O)(=O)NC)c2)cc1
",3.0382,0.787886097204,2.336870695055868
"CCOC(=O)Nc1cc(Cl)ccc1OC
",2.917,0.859597085202,1.6075488786538232
"C[C@H]1CN(Cc2csc(NC(=O)c3cccnc3)n2)C[C@H](C)O1
",2.3996,0.931357624625,2.9727747969912683
"Cc1nn(C)c(CO[C@@H]2CCC[C@@H]([NH3+])C2)c1Cl
",1.45162,0.901332289083,4.0678063224180265
"COc1ccc(C)cc1NC(=O)[C@@H](C)Sc1nnnn1C(C)(C)C
",2.86442,0.829704780724,2.6949292476904425
"O=C(c1cccc(F)c1)N1CCSC12CCN(S(=O)(=O)c1cccc3ccccc13)CC2
",4.3489,0.547249131234,2.9761308668270017
"CCn1cnnc1CNC(=O)NC[C@H](O)c1ccccc1OC
",0.8394,0.712929594143,2.8068314829464462
"CC[C@@H](NC(=O)c1csc(C#CCCO)c1)c1cccs1
",3.4246,0.812642128472,3.225366691351528
"C=CCN(C(=O)Cc1csc(-c2ccccc2Cl)n1)[C@H]1CCS(=O)(=O)C1
",3.2077,0.67521538116,3.0437201262418183
"Cc1ccccc1N1CCCN(C(=O)[C@@H](O)c2ccccc2)CC1
",2.76732,0.938668655378,2.337961292969577
"Cc1ccccc1C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1
",1.11902,0.6401569050829999,3.923393696005311
"CCn1c(=O)c2ccccc2n2c(CN3CC[C@H](C[NH+](C)CC)C3)nnc12
",0.4206,0.698858650809,3.938578568273039
"CC(C)CN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)C1CC1
",2.2669,0.8190840867829999,2.1784856886054023
"COC(=O)NCCCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",3.5476,0.7854137320610001,2.16421025869443
"Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
",3.3601400000000003,0.84351967044,2.1498694779348853
"COCC[NH+]1CCC[C@H](NC(=O)/C=C/c2ccnc(Cl)c2)C1
",0.5581,0.605135855069,4.447489050534861
"O=C(c1ccc(N2CCOC2=O)cc1)N(CCc1ccccc1)Cc1ccccc1
",4.5283,0.559894668358,2.033783473297632
"C[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C1CC1
",2.6988,0.798826079952,2.6066732452131074
"CC(=O)c1ccc(Oc2ccc(C(=O)NC[C@H]3CC[NH+](C)C3)cc2)cc1
",1.9459,0.785036172771,3.5148019544185365
"CSCC(=O)NNC(=O)NC[C@@]1([NH+](C)C)CCC[C@H](C)C1
",-0.2268,0.547170143864,4.428461714011621
"CCc1ccc(-c2ccc(C(=O)N3CCS(=O)(=O)C[C@@H]3C)o2)cc1
",2.7681,0.851242157665,2.9086270344960585
"C[C@H](NC(=O)CSc1ccc(Cl)cc1N)c1cccs1
",3.9532,0.623691899957,2.6216194157613444
"CC(C)c1noc(-c2ccc(N3CCCC[C@H]3CC(N)=O)nc2)n1
",2.4893,0.903760730054,3.007492888484037
"CC(C)CN1CCO[C@H](CNC(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)C1
",0.853,0.795871808856,3.3497183236100696
"Cc1c[nH]c(CN(C)CCc2c(F)cccc2Cl)[nH+]1
",2.60422,0.895902815182,3.494496839025243
"C#CCCCC[NH2+][C@@H](C)c1sc(-c2ccccc2)nc1C
",3.54642,0.6001668722569999,3.776309768274605
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCC[C@H]([C@@H](C)O)C1
",3.45882,0.8591511114470001,3.2811692372170542
"Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1cccc(Cl)c1
",4.6725400000000015,0.615096268942,2.534293382441289
"Cc1cc(=O)oc(C)c1C(=O)O[C@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1
",2.05634,0.591658677302,2.7373905712189193
"COC(=O)[C@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C
",3.3394,0.606322436301,2.4913898233315805
"C[C@@](O)(CNC(=O)CCc1cccc([N+](=O)[O-])c1)c1cccs1
",2.6128,0.5993847462899999,2.8691036612008847
"CCCN1CCN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1
",1.60194,0.865399193515,2.1726120414848005
"O=C(NCc1cc2ccccc2o1)Nc1cccnc1
",3.1495,0.7551224975759999,1.9873450000850517
"C[C@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)N1CCOCC1
",-1.0061,0.7487362405619999,2.7535560624062416
"N#Cc1c(F)cccc1Nc1nc(Cl)ncc1Br
",3.64688,0.832812532362,2.503947733684223
"O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
",3.2052,0.623792157761,2.3506910279252
"COc1cccc(Oc2ccc(NC(=O)c3ccncc3Cl)cc2)c1
",4.7882,0.683852947604,1.8371012361766412
"COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
",2.8469,0.78940102795,1.9271300444670487
"Cc1cc(Cl)ccc1NC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1
",2.71132,0.86802844177,2.8416520428223606
"C[C@H]1CN(C(=O)NCc2ncnn2C)C[C@@H](C)O1
",0.1339,0.834405511752,3.248022394065293
"COC(=O)C[C@H](NC(=O)c1cc(C)on1)c1cccc(Cl)c1
",2.67062,0.852439674304,2.592398180943441
"C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1cnc2ccc(F)cc2c1
",3.7872,0.712280382348,2.685070190320649
"[NH3+]C[C@H]1CC[C@@H](C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)O1
",0.289,0.810342392886,4.56498443349768
"CC1=C(CC[NH+]2CCC[C@@H](C(N)=O)C2)C(C)(C)CCC1
",1.6833,0.761996817757,4.736095994234047
"O=S(=O)(CCCF)N1CCC(c2c[nH]c3ncccc23)CC1
",2.4317,0.917844588168,2.6255013791647777
"Cc1cc([N+](=O)[O-])cnc1Oc1ccccc1[N+](=O)[O-]
",2.99872,0.619847526006,2.247283347838989
"CCOc1ccccc1OC/C=C/C[NH+](C)C
",1.1648,0.727113472314,3.1117069664559414
"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1cc(C)ccc1OC(F)F
",2.73962,0.82063267148,4.4568793282740895
"Cc1n[nH]c(/N=C(\[O-])CNC(=O)c2ccccc2F)n1
",0.07252,0.625145745059,3.200987498688141
"C[C@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3cccnc3)n2N)[C@@H]1C
",2.0869,0.628256466742,3.3047954061843754
"COC(=O)C(C)(C)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
",2.5647,0.7718013536380001,2.8915760191401465
"COc1ccc(Cl)c(NC(=O)NCc2cn3ccsc3n2)c1
",3.3795,0.7522665714069999,2.3003365439999435
"CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(COC)nn2[C@@H]1c1ccc2c(c1)OCCCO2
",3.9121,0.49515950055,3.3418705354122458
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2nncs2)CC1
",3.4895,0.769384755299,2.7667421906521166
"C#Cc1cccc(N(Cc2cccs2)S(=O)(=O)c2cn[nH]c2)c1
",2.8480000000000003,0.719330664296,2.7424481645822247
"CC[C@@H]1C[NH+]2CCCC[C@@H]2CN1c1cc(C)ccc1F
",2.1701200000000003,0.8732073171729999,4.593389953424487
"CC(=O)NCCn1c(SCC(=O)[O-])nc2cccnc21
",-0.5906,0.7442064502069999,2.7312814547320965
"CC(C)c1c(CO)cnn1Cc1cccc(Cl)c1
",3.2005,0.907184368682,2.240494195222684
"Cc1nc(Cn2cc(N)cn2)sc1C
",1.58694,0.82221125674,2.6632474495974634
"CC(C)CN1CCO[C@@H](CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)C1
",2.4131,0.7530621516570001,4.7695683263010755
"CCN(CCOC)[C@]1(C[NH3+])CCCS[C@@H]1C
",0.8509,0.7682248891410001,4.659204478386745
"Cc1cc(NC(=O)c2ccc(SC(F)F)cc2)c(C(N)=O)cc1F
",3.80002,0.778071803141,2.188755407540315
"CCCc1cc(NC(=O)N(C)[C@H]2CCN(c3ccccc3F)C2=O)n(C)n1
",2.7809,0.87092327805,3.1633662635266115
"Cc1cccc(NC(=O)N(C)Cc2sccc2C)c1
",4.02884,0.8677853698770001,2.0377351554258234
"O=S(=O)(Oc1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1Cl
",2.8459,0.604652564198,2.3468824948673253
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H](C)C(=O)NCc1ccccc1
",0.7421,0.674543611437,2.7968133296137894
"CC(=O)N(C)c1cccc(Nc2cc(C)nc3ncnn23)c1
",2.15902,0.803992378583,2.53561740185177
"CC(C)OCc1cccc(N[C@H](C)C(=O)NC(=O)NC(C)(C)C)c1
",3.0363,0.7380850713410001,2.7066346729863007
"CN1CCN(C(=O)[C@@]23CC[C@@](C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)CC1
",2.4616,0.721774605025,4.353545018658704
"CC[NH+](CC)CC(=O)NN1c2ccccc2CCc2ccccc21
",1.8792,0.886607575482,3.1960642421171093
"Cc1noc(C)c1CCCNC(=O)c1c(Cl)ccc(Cl)c1Cl
",4.6142400000000015,0.596909536722,2.2761418187252183
"Oc1ccc(C[NH2+][C@H]2CCCC[C@@H]2C(F)(F)F)cc1Br
",3.3392,0.843642767369,4.2226403298983834
"Cc1cc2nc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2cc1C
",5.33724,0.360433236218,2.4675147912175177
"Cc1cc(NC(=O)[C@@H](C)c2cccs2)cnc1Cl
",3.84712,0.840568558592,2.8559612661420424
"CC(C)CNC(=O)[C@H](C)[NH+]1CCCN(CC[NH3+])CC1
",-2.0204,0.555026014851,5.010977485562393
"CCOCC[NH2+]Cc1c(C)nn(C)c1C
",0.13684000000000002,0.699363779579,3.6516869649577615
"CCOC(=O)c1s/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)n(C)c1C
",2.10642,0.724429897426,2.579281357595528
"CC1CCC(C[NH3+])(NC(=O)N[C@H]2CCOC2)CC1
",0.2653,0.693513277137,3.77010492225064
"COC[C@H](O)CCCC(F)(F)F
",1.7263,0.713475647175,2.8659022005654102
"COc1ccc(CCNC(=O)[C@@]23CC[C@@](C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1OC
",4.2432,0.373128243604,4.215123353302367
"CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c3ccccc3n12
",3.7079,0.4917122716040001,2.449034152290455
"C[NH+](Cc1csc(-c2ccccc2)n1)C[C@H]1CCOC1
",1.8613,0.915197235428,3.921247962943303
"C[C@H](CCCO)NC(=O)C[C@H]1CCS(=O)(=O)C1
",0.0884,0.730327050401,3.164861228843701
"Cn1cc(C(=O)N2C[C@@H](c3cc(C(F)F)[nH]n3)[C@H](c3ccccc3)C2)ccc1=O
",3.0694,0.725601851978,3.626020242315055
"Cc1ncsc1CNc1ccccc1OCC(F)F
",3.70752,0.8532298565880001,2.4075925332681063
"CC(=O)c1ccccc1OCCCCN1C[C@H](C)O[C@@H](C)C1
",3.1574,0.564849984409,2.7650642011906577
"O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2)nc2c(F)cccc12
",3.4232,0.661079526792,2.494257978815193
"CC(C)(C)OC(=O)N1CCC[C@@H](COS(C)(=O)=O)C1
",1.6097,0.74559107632,2.758236014443876
"CC/[NH+]=C(/NCc1nc(C)no1)N[C@H]1CCN(c2ccccc2)C1
",-0.20738,0.537601800484,3.5729246661181677
"CCc1noc(CC)c1CNC(=O)Nc1cnn(C[C@@H]2CCCO2)c1
",2.4966,0.801487755365,3.261142768634463
"Cc1cnc(C(C)(C)NC(=O)N[C@H]2C[C@H]2C2CCCCC2)s1
",3.95462,0.851669599645,3.67318430044624
"C[C@@H](NC(=O)CN1C(=O)COCC1=O)c1ccco1
",-0.1578,0.789454379019,2.832397007186982
"O=C(NC1CC[NH+](CCOc2ccc(F)cc2)CC1)N1CCc2cc(Cl)ccc21
",2.6775,0.7806526521789999,3.2460083281146335
"COc1ccc(-c2ccnc3nc(Nc4ccc(C)cc4C)[nH]c(=O)c23)cc1OC
",4.3627400000000005,0.493774413545,2.4354892363581
"C[C@@H]1C[C@@H](N2CCN(C(=O)c3cccs3)CC2)C(=O)O1
",1.2099,0.778761212017,3.1187573707522662
"CCc1nn(C)cc1NC(=O)N[C@@H](CC)[C@@H]1CCCO1
",2.0616,0.871075421021,3.5685754447834968
"C=CCN1C(=O)/C(=C\c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N=C1[O-]
",2.4894,0.434258049138,2.8785077369703536
"O[C@H](c1nccs1)c1ccccc1N1CCN(Cc2ccccc2F)CC1
",3.6861,0.709538113231,2.7285879422023656
"CC(C)COC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
",3.7565,0.478107118812,2.472548647422622
"Cc1c(COC(=O)c2cc[nH]n2)cccc1[N+](=O)[O-]
",1.98332,0.51788330725,2.7369006126101483
"COc1cc(C[NH2+][C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)ccc1OCC(N)=O
",1.8375,0.795165848726,4.7904801186639885
"Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1
",2.7607,0.489807894411,2.170279747467788
"OC[C@H]1C[NH+](Cc2ccccc2)CCC12OCCO2
",-0.1732,0.821983481723,4.912040509989782
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCCCCC1
",2.9946,0.648216759872,2.037922946050756
"C[C@@H](Nc1ccc(OC(F)F)cn1)c1ccc(NC(=O)C2CC2)cc1
",4.2046,0.756494089056,2.6068459554476497
"CCOC(=O)c1c(C)csc1NC(=O)N1CCC[C@@H](OC)C1
",2.8759200000000003,0.857293780484,2.880593389014061
"C/C(=N\NC(=O)C(=O)Nc1ccc(Br)cc1C)c1ccncc1
",2.63142,0.489968577983,2.197480397973834
"CCCn1/c(=N/C(C)=O)sc2cc3c(cc21)OCO3
",2.2887,0.848111787756,2.5472284307040045
"Cc1ccc(N[C@H]2CCOC3(CCSCC3)C2)c(Cl)c1
",4.50512,0.8303903561679999,3.733605491606813
"Cc1ccc2cccc(Nc3ncnc(Nc4ccc5c(c4)OCO5)c3[N+](=O)[O-])c2n1
",4.457319999999998,0.342769563865,2.518366780525476
"CC(C)(CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)[NH+]1CCCCC1
",4.0262,0.593135066227,4.255512030884622
"CC[C@H]1CCC[C@](C[NH3+])(C2(O)CCCCCC2)C1
",2.9002,0.7413399127920001,4.157483769630904
"CCC(CC)NC(=O)[C@H](C)Sc1nnc2n(C)c(=O)c3ccccc3n12
",2.3666,0.671556013636,2.895822944998404
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCOC[C@H]1C1CC1
",2.3395200000000003,0.925660301276,2.788047763021265
"CN[C@@]1(C#N)CCC[C@@H](Sc2ccc(C)c(C)c2)C1
",3.81992,0.8817910712070001,3.6016223499142974
"Cc1cc([C@@H]([NH2+]CCN(C)C)C(=O)[O-])ccc1Br
",-0.32648,0.810082843365,4.20270984306512
"CCC(=O)c1ccc2c(c1)c1cc(C(=O)CC)ccc1n2C
",4.5169,0.6344662823,2.1640179347403503
"C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N+](C)(C)C1CCCC1
",4.23468,0.619103667606,3.358828592810287
"C[C@@H](Sc1nc2ccccc2n1C)c1ccc(OC(F)F)cc1
",5.0280000000000005,0.587275659974,2.6094897077985184
"O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N[C@H]1CCCc2ccccc21
",3.1346,0.526012211911,2.9315580586251717
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ncn[nH]1
",2.07484,0.635600570515,2.3220358515612585
"CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1
",5.5202,0.6657320040829999,2.8650334861986764
"CCOC(=O)N1CCN(c2nc(N3CCCC3)cc(C)c2C#N)CC1
",2.1404,0.840163485255,2.3767080075742597
"CCOC(=O)C1CCN(C(=O)c2cc3ccc(Cl)cc3n2C)CC1
",3.247,0.7871352309199999,2.166113401004944
"NC(=O)N1CCC[C@H](C(=O)N2CCC(C(=O)[O-])CC2)C1
",-1.2344,0.72122120436,3.0464669781989087
"COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)/C2=C/Nc1ccccc1OC
",4.96064,0.440091128265,2.2732878962420897
"COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
",3.0301,0.7552919025329999,2.3970436266777977
"CCN[C@@H]1[C@H]([NH+]2CCC[C@H]3CCC[C@@H]32)CCC1(C)C
",2.0005,0.801880899543,5.456737854312125
"O=C(CCCc1nc2ccccc2s1)N1CCC[NH+](Cc2ccc(F)cc2)CC1
",3.0755,0.667608024961,3.5865853680061948
"COC(C)(C)CNC(=O)COC1CCCC1
",1.4868,0.757636406222,2.432829943879801
"Cc1cc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2n1
",3.6672,0.760685892202,1.7818134670768675
"Cn1cnc(C[NH2+]Cc2ccc(C(C)(C)C)cc2)n1
",1.3762,0.911022172294,3.424302063988959
"Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2oc(C)c(C(=O)[O-])c2c1
",2.35304,0.768669619541,2.597803724864425
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)NCCC1=CCCCC1
",2.1839,0.59575363339,3.682070261248247
"Cc1cnc(-c2cccc(NC(=O)C(=O)N[C@@H]3CCN(c4ccccc4)C3)c2)o1
",2.98362,0.662286917119,2.7636152451878355
"c1ccc(COCCc2ncnc3sccc23)cc1
",3.4506,0.651891219789,2.2177145305690527
"CCCn1c(CN2CCN(c3cccc[nH+]3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",1.6035,0.509975241674,3.1502901833321086
"C[C@@H](C[NH2+]Cc1cc[nH]c1)c1ccc(F)c(F)c1
",2.16,0.818837770124,3.968767365689553
"Cc1cc(NC(=O)CSc2nnc(CC3CCCC3)[nH]2)no1
",2.56462,0.79201691302,2.7808423475713724
"COc1ccccc1[C@@H](Nc1ncc(Cl)cc1F)c1[nH+]ccn1C
",3.2368,0.758374489755,3.7823643816967074
"O[C@@H]1C[C@H](CNCc2cnn(-c3ccccc3)c2)[NH+](Cc2ccccc2)C1
",1.1802,0.598241751705,4.090785565215201
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1ccc(OC)nn1
",2.526,0.846985403424,3.2581867085197604
"CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1cn2cccnc2n1
",3.9311,0.496781921399,3.2414290813053714
"C[C@H]1COc2ccccc2N1CC(=O)N(C)CC(=O)NC(C)(C)C
",1.6469999999999998,0.917637295526,2.8699851056786074
"NC(=O)CCSCCOc1ccc(Cl)cc1
",2.3274,0.765932598229,1.9544223215021768
"O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1nsc2ccccc12
",4.6501,0.46021417789,2.2109208530904283
"Cc1cc(CC(=O)N[C@@H]2CCCC[C@@H]2OCCC(C)C)n[nH]1
",2.7507200000000003,0.8093445621690001,3.3110962111162148
"CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21
",4.1275,0.458631333769,2.272969263042956
"Nc1c(C(=O)N2CC[NH2+]CC2)sc2cccc(F)c12
",0.6418,0.819762211762,3.504200225575799
"CCOc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1
",3.7434,0.8154541462039999,1.9393223900227987
"Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1
",4.98842,0.555004065346,3.0000627385046297
"COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1[N+](=O)[O-]
",3.3545,0.612311405337,2.245989376631534
"COc1ccccc1Nc1nc(OCC(=O)[O-])cc(-c2ccc(C)cc2)n1
",2.33292,0.687966198167,2.45122766013972
"Cc1cc(CN(C)C(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)no1
",2.93154,0.658027348611,2.46921150029956
"Cc1ccc([O-])c(CN2CCN(C(=O)c3ccccc3O)CC2)[nH+]1
",0.54632,0.909801361343,3.2954839352117373
"Cn1c(NC(=O)CSCc2ccccc2)cc(=O)n(C)c1=O
",0.9559,0.903600081482,2.1803087291918017
"CCOC(=O)[C@@H](CC)c1nc([C@@H]2CCC[C@H](C)C2)no1
",3.42,0.7573236549779999,3.546032651515868
"C[C@H]1CCC[C@@]([NH3+])([C@@H]2CCOC3(CCCC3)C2)[C@@H]1C
",3.1626,0.766516280049,5.04991304608862
"C[C@@]1(C(=O)NC2CCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1cccc(Br)c1
",4.2723,0.580771514317,2.9864894020066317
"Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c(C)s1
",2.1265400000000003,0.6946286768369999,3.2019694347036287
"Cc1noc(NC(=O)C[C@H](C)c2ccc(F)cc2)n1
",2.64942,0.917026355473,2.720648095721089
"O[C@H]1CCC2C1C1CC[C@H](O)C21
",0.7742,0.570029929359,3.92647868332737
"Cc1ncsc1COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C
",4.06564,0.482436506183,2.4675427450548053
"CCn1c2ccccc2c2cc(C[NH2+]CCNC(=O)c3nonc3N)ccc21
",1.273,0.42321289102,3.1737203651754826
"C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCOCC2)cc1
",1.372,0.823473034237,2.87067644408144
"O=C(CCn1c(=O)oc2ccccc21)N1CCC[C@H](c2ncncc2-c2ccncc2)C1
",3.2428,0.475719905022,3.066622751122169
"COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2C)cc1
",4.64732,0.649137536592,1.6835278951982031
"O=C(NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl
",2.7767,0.830593685945,2.5675773827943136
"O=C(Nc1ccccc1)c1cccc(OC(=O)c2ncn(-c3ccccc3)n2)c1
",3.7388,0.406392445514,2.0835536093040314
"C#CCN1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)CC1
",1.3856,0.8001555176430001,3.2238632108975556
"Cc1cccc(OCC(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c1
",3.89342,0.536559347283,2.105628557795871
"COCCC[NH2+][C@H](C)[C@H]1CCC[NH+](C)C1
",-1.1005,0.571064001074,5.913516183719557
"CCc1n[nH]c(=O)c(C(=O)Nc2ccc3c(c2)COC3)c1CC
",2.1772,0.908734620352,2.645115867648391
"CNc1ccc(C(F)(F)F)cc1C(=O)NCc1ccco1
",3.2701,0.8954211968510001,2.1091335408565737
"COc1ccccc1/C=C/C[NH+]1CCN(CCO)CC1
",-0.0988,0.785924938294,3.5217407290784406
"Cc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.56102,0.865834029991,1.795584389358286
"CN(C)c1cccc(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)c1
",2.2959,0.929248237366,3.457781857761601
"CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
",2.3006,0.518247206909,2.1786878079918672
"CCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(C)=O
",1.5274,0.8277183788689999,3.801358708225456
"[NH2+]=C(NC1CC1)SCc1ccc(Br)cc1F
",1.6885,0.663903489329,3.060834838984695
"COc1cc(OC)cc(OCCN[C@@H]2C[C@H](C)[NH+](C)C[C@H]2C)c1
",0.9838,0.745043161241,4.304362663592936
"COc1ccc2c(CC(=O)Nc3ccc(NC(C)=O)cc3C(F)(F)F)coc2c1
",4.5998,0.620366526637,2.247188575367378
"O=C(CNC(=O)N1CCC[C@H]1c1ccsc1)N1CCCCC1
",2.6071,0.927548371101,2.7433629665676538
"CCn1ncc(C[NH2+]C)c1C1CC1
",0.4736,0.732777440684,3.7802051346242114
"CCN(CCc1nc2ccc(OC)cc2[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1
",1.9734,0.812621444316,2.9520620287087973
"O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1
",1.4651,0.489112282025,2.323219310634149
"Cc1cncc(NC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1
",1.60812,0.7887270873890001,2.4152800261210032
"O=C(COc1ccccc1Cl)N/N=C1\C(=O)Nc2ccccc21
",2.1914,0.846334557215,2.2359201925542536
"CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)Oc2ccccc21
",2.7412,0.7686873819410001,3.00010046015571
"CCc1noc(CC)c1CNC(=O)c1cccc(NC(=O)OC)c1
",2.9077,0.8415243157310001,2.399902608812063
"COc1ccc(NC(=O)c2cccnc2Cl)cn1
",2.3909,0.8642540512129999,1.9443828468063948
"C[C@@H](Cc1[nH+]ccn1C)C[C@@H](C)Br
",2.1913,0.7274831653489999,5.225417311488798
"Cn1cc(C[NH2+]CCSc2ccccc2F)c(-c2cccs2)n1
",3.1434,0.5185847354159999,3.315106707531813
"CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(C)cc2)nc1[O-]
",2.487,0.444883164996,2.650199731159919
"COc1ccc(NC(=O)c2ccc(C)nc2)cc1NS(C)(=O)=O
",2.02242,0.875324723208,1.938601311435372
"CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
",4.3781,0.6519833856589999,2.165275500299561
"CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1
",1.8629,0.834114823195,2.827381329454832
"C[C@H]1CN(C(=O)c2cccc3ncccc23)[C@H](C)CN1C(=O)OC(C)(C)C
",3.7047,0.74734476309,3.021222543217013
"CC[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O
",3.3345,0.8900114385060001,3.472066807343284
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc2c([O-])n[nH]c(=O)c2c1
",1.1366,0.7503961951129999,3.264918043359737
"NC(=O)c1cccc(CC[NH2+][C@@H]2CCC[C@@H]2c2ccc(F)cc2)c1
",2.3668,0.841260639274,3.6254568824312887
"COC[C@@H](C)NC(=O)N[C@@H](C(N)=O)c1ccccc1
",0.5471,0.714389949529,2.743153225207364
"Cc1ccc(CN(C)C(=O)c2cnn3cccnc23)cc1
",2.30992,0.7406011927830001,2.1474943896629384
"O=C(NC1(c2cccc(F)c2)CCOCC1)c1ccc2ncccc2c1
",3.8096,0.7575158702220001,2.358807019828033
"CCn1nccc1CN(C)C(=O)c1ccc(COc2ccc3c(c2)OCO3)o1
",3.0759,0.616382917541,2.559609254064373
"COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)NC(C)C)c1C
",3.24222,0.72696694102,2.082008575115156
"CC(C)(CNC(=O)c1cccc(N2CCCNC2=O)c1)c1ccncc1
",2.7089,0.8647825760850001,2.4090448740790453
"COc1ccc2c(c1)-c1onc(C(=O)N[C@H](C)C(C)C)c1CC2
",3.2231,0.926256493279,2.9139825073547296
"Cc1nc2sccn2c1CN1CCO[C@H](c2ccccc2F)C1
",3.4168199999999995,0.7215277848980001,3.009468561459208
"O=C(c1cccnc1)N1CCN(Cc2ccon2)CC1
",1.0276,0.846282736133,2.223065208690004
"CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)NCc1ccccc1
",1.4952,0.921265460539,3.348665762594618
"CCCc1cnc(C)nc1N1CCC([NH2+]C[C@H](O)c2ccccc2)CC1
",2.00332,0.80132994522,3.6618365603830187
"CC(=O)c1ccc2nc(N)sc2c1
",2.0811,0.70661406959,2.029832057701133
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(C#N)cn1
",1.3167799999999998,0.8417287525210001,3.3182488960677805
"C[C@@H](CNC(=O)N(C)CCOc1ccc(F)cc1)c1ccsc1
",3.7111,0.813808688884,2.7141133764375702
"Cn1c(N2CCC[C@H](c3nc4ccccc4s3)C2)c(C#N)c(=O)n(C)c1=O
",1.94938,0.681243670667,3.0455162797209443
"CCCOC[C@H]([NH2+]C)C(C)(C)N1CCOCC1
",0.0856,0.663455585765,4.03300271331638
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H](C)c1ncc(-c2ccccc2)o1
",2.4534,0.674261544831,3.112770328303939
"COc1ccc(CCNc2nc3ccccc3c3nnc(C)n23)cc1OC
",3.25772,0.557547571346,2.2815188612463047
"Cc1c(C(=O)N[C@H](C)c2ccc3ccccc3c2)cccc1[N+](=O)[O-]
",4.54742,0.537182982986,2.342352768634461
"N#C[C@H]1CN(C(=O)[C@H]2CNCc3ccccc32)CCO1
",0.62438,0.828142976565,3.629531431899829
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)NC2CC=CC2)C1
",0.4282,0.751594249649,3.431480896882193
"COc1ccc(CNC(=O)NC[C@H](C)c2ccsc2)cc1NC(C)=O
",3.318,0.695098632908,2.6898398016014955
"CCCn1ncnc1C[C@@H]([NH3+])CSc1ccccc1Cl
",2.2868,0.799613127529,3.4982901213715247
"Cc1nc(CCNC(=O)[C@H]2CCC(=O)N(Cc3ccccn3)C2)nc2c1CCCC2
",2.15632,0.795486067207,3.057495936548796
"COc1cc([C@@H]2NC(=O)c3cccnc3N2)ccc1O
",1.6499,0.779677743081,2.9258682590233462
"CC1CC[NH+](Cc2ccccc2CNC(=O)N(C)[C@H](C)c2cccc(O)c2)CC1
",3.1096,0.693741732061,3.76994285172764
"COc1ccc(OCCNC(=O)N[C@H](C)c2cn(C)nc2C)cc1
",2.17632,0.7644035968549999,2.5515615924753927
"COCc1cc(C(=O)N[C@@H]2CCCC[C@H]2C(C)C)no1
",2.7656,0.8953300510559999,3.1572581370911905
"CC[C@H](C)Nc1ncnc(Nc2cccc3ccccc23)c1N
",4.166,0.633795246511,2.5941071795575272
"C[C@H](NC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1)c1ccccc1
",4.2485,0.436578764772,2.7984717694281755
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C=O
",2.1893,0.410193513594,3.571697722181096
"CCOC(=O)c1c(NC(=O)C(C)C)sc2c1CC[NH+](C(C)C)C2
",1.8687,0.810499038724,3.859444580865896
"O=C(N[C@H](c1ccccc1)C1CCCC1)[C@H]1Cc2ccccc2S1
",4.7511,0.83349302419,2.982599178347254
"Cc1ccc([S@](=O)Cc2ncc(-c3cccc(F)c3)o2)nc1
",3.49192,0.7226325941089999,3.1695297248094105
"N#Cc1ccc(F)c(CNC(=O)c2cccc(OC(F)F)c2)c1
",3.22878,0.905459236778,2.0817460229738334
"COCCN(C(=O)[C@@H]1C[C@@H]1c1ccccc1OC)C1CCCC1
",3.2163,0.763044315614,2.9414111606276325
"COC(=O)c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1
",3.04712,0.325415084833,2.452531287281809
"CCc1nc(CN2CCN(C(=O)C3C[C@H](C)O[C@@H](C)C3)CC2)cs1
",2.5533,0.834625559665,3.2587436815656585
"Cc1ccc(CN2CCN(C(=O)c3cc(NC(=O)C(C)C)n(-c4ccccc4)n3)CC2)cc1
",3.73322,0.609698032831,2.200188181241
"CC(=O)N[C@H](CC(=O)NCC(C)(C)c1ccncc1)c1ccc(C)cc1
",3.05132,0.794345166365,2.7165210219214795
"CCN1CCN(C(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Cl)CC1
",0.5654,0.5629319870049999,4.835329527873399
"Fc1ccc2c(c1)[C@H](Nc1nc(-c3cccnc3)nc3ccccc13)CCS2
",5.4799,0.488937192004,2.8810752124309555
"C#CCN(C(=O)Nc1cc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1
",2.6476,0.83914570735,3.012233351183037
"C#CCNC(=O)Nc1cccc(C)c1
",1.7497200000000002,0.687064945158,1.9682202306625527
"COC(=O)[C@H](Cl)c1ccc(Cl)c(F)c1
",2.932,0.578228473579,2.6568377106655507
"CCC[C@@H]1CN(C(=O)[C@H](c2ccccc2)N(C)CC)CCO1
",2.7069,0.806203295335,3.0165393872948747
"CC(C)(C(=O)Oc1ccc2c(c1)OCCO2)c1cccc(C#N)c1
",3.21268,0.630898024114,2.3897499985601542
"CC[C@H](C)[C@H](C)C[C@@H](C)Br
",3.8421,0.59479664456,3.659658893129615
"COCc1cc([C@@H](C)NC2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)ccc1OC
",1.843,0.6832959402869999,4.377582253526889
"CCc1nn(C)cc1NC(=O)N[C@@H]1CCN(C(=O)c2ccccc2)C1
",2.0187,0.897215907405,2.766097535698384
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)c2ccc(CC)cc2)C1
",1.8927,0.8665955372149999,3.1908966751131462
"C[NH+](CCc1ccccc1)Cc1ccccc1-c1nc([O-])cc(C(F)(F)F)n1
",2.4934,0.706453919813,3.874428823955927
"Cn1cc[nH+]c1N1CCN(C[C@@H](O)c2cccc(Br)c2)CC1
",1.4573,0.9002888586419999,3.6909934610731487
"COCc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4ccco4)c3)CC2)o1
",4.1769,0.635631610506,2.280422573852249
"CN(CC(=O)N/N=C/c1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1
",2.7642,0.595043974255,2.1573649485512245
"CC(C)c1cnc(CN2CCC[C@@H]2[C@@H](C#N)c2ccccc2)o1
",4.0697800000000015,0.8043596810070001,3.531760810977282
"Cc1cccc(/C=C(/C(=O)[O-])c2ccc(S(=O)(=O)N3CCCC3)s2)c1
",2.13152,0.751983638583,2.715633214198622
"Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)c1
",2.05912,0.8037682395810001,2.0560934339788406
"CC(C)[C@H](C)NC(=O)C1CCN(Cn2c3c(sc2=O)CCCC3)CC1
",2.6188,0.8699649535959999,3.0563296917113845
"CCCOc1ccccc1NC(=O)C[C@@H]1Nc2ccccc2NC1=O
",3.2368,0.742827564824,2.5849254609421544
"COC[C@@H](C)NC(=O)C[NH+]1CCc2sc(-c3csc(C)n3)cc2C1
",1.27212,0.818991156163,4.447501147629008
"Cc1cccc(OC[C@H](C)NC(=O)C(=O)Nc2cccc(C#N)c2)c1
",2.3889,0.820037551247,2.534031010392704
"C[C@H]1CN(Cc2ccccc2)CCN1C(=O)NCC(C)(C)N1CCOCC1
",2.0131,0.860874147599,2.8181617000900485
"COc1cc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccccc23)cc1Cl
",5.5445,0.3828860688620001,2.319738970126384
"Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(N)[n+]3Cc3ccncc3)c(=O)n2c1
",2.44162,0.295897555914,2.8000767436728005
"COc1ccccc1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
",4.0821,0.7580926113750001,2.53944428362254
"CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1F
",2.4239,0.768958597557,3.624528236682325
"CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1cccc(F)c1
",4.7729,0.503784012822,2.5474796055627174
"Cc1ccc(O[C@@H](C)C(=O)NNC(=O)COc2ccccc2Cl)cc1C
",2.95054,0.7527359603270001,2.4012652526907114
"CC(C)C(=O)NCC[NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1
",-0.3934,0.562660978154,5.146803481989768
"CC1(C)CC[C@H](CNC(=O)N[C@H]2CCOC2)c2ccccc21
",2.9297,0.8937279609700001,3.283812127457937
"C[C@@H]1C[C@]2(C[NH+]=C(N)N2c2ccc(Cl)cc2)CS1
",0.8195,0.814396297975,4.976720777201847
"Cc1ccsc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",2.18502,0.8530053521940001,2.6560396149193033
"Cc1cc(NC(=O)c2cc(C)n(C(C)C)c2C)ccc1N1CC[NH+](C)CC1
",2.58126,0.8676994553820001,3.217322011734072
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCC([NH+]2CCCC2)CC1
",-0.6017,0.624408985919,5.017678420816268
"Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\[O-])Cn2c(=O)cnc3ccccc32)c1C
",1.77788,0.495625585547,2.967451876646468
"C[C@@]1(CO)c2ccccc2O[C@H]1n1nnc2ccccc21
",2.2725,0.784096002574,3.4031338318851194
"CCC[C@@H]([NH3+])C(=O)N[C@@H]1CCSc2ccccc21
",1.7503,0.877702169904,3.6791968918028513
"CC[C@H](C#N)Oc1ccc(CO)nc1
",1.25488,0.7884573079620001,3.1569682719961127
"O=C([O-])c1ccc(-c2c(F)cccc2F)cn1
",1.3903,0.796865146252,2.5202894950975114
"CN(Cc1ncnn1C)C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl
",2.884,0.8538541223780001,3.320101336609442
"Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)cc1
",4.21172,0.855471484422,1.6941072275481872
"COc1cc(-c2nnc([S-])n2/N=C/c2sccc2C)cc(OC)c1OC
",3.12882,0.47017665247,3.124117160696537
"CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3nc(-c4ccc(C)cc4)nn32)cc1
",2.97812,0.646282561668,3.0095998873749177
"CCC[C@H](C[NH3+])[C@@]1(O)CCC[NH+](CC)CC1
",-0.5356,0.607462468099,5.946075596208027
"CN(Cc1ccsc1)C(=O)c1cccnc1Cl
",3.0687,0.7907246028880001,2.2038838895328627
"C[C@H]1CN(CC(=O)Nc2ccc(OC(F)F)cc2)C[C@H](C)O1
",2.3357,0.907245991406,2.7639603530028847
"Cc1sc2ncn3nc(CC#N)nc3c2c1C
",2.02192,0.6586530776899999,2.8926348510713247
"CCOC(=O)c1ccc(CNC(=O)NCC2(C)CCCC2)o1
",2.8358,0.7863478246500001,2.4481878733157885
"COc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)cn1
",1.5962,0.889973733647,4.0929095773241295
"COc1nn(C)cc1C(=O)N(Cc1ccccn1)c1nc2c(C)cccc2s1
",3.58882,0.5052042659780001,2.5499783138934333
"CC(C)[NH+]1CCCN(C(=O)NCc2ccccc2C[NH+](C)C)CC1
",-0.4603,0.696038260185,4.4787271493066205
"O=C(COc1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1-n1cncn1
",4.245,0.6705930972640001,2.2017569783218214
"Cc1nc(-c2ccccn2)sc1C(=O)NC[C@H]1CCS(=O)(=O)C1
",1.67802,0.912486258149,2.9049133764375736
"C=CCC[C@@H](C)[NH+](C)CCc1nccs1
",1.555,0.7034394147349999,4.73956914182235
"O=C1O[C@H](O)c2cccc3ccc4cccc1c4c23
",3.1543,0.4853517638880001,2.8488736927655527
"Cc1ccc(C(=O)NC[C@@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)c(C)n1
",0.64654,0.762182542735,4.178101581699
"Cc1nc(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)sc1C
",2.05704,0.883489548333,3.3378754059970994
"COc1cc([C@H]2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc(OC)c1OC
",4.156619999999998,0.599860348551,3.0189156472248246
"Cc1ccc(NC(=O)c2c[nH]cc2-c2ccc(F)cc2)cc1C(=O)N(C)C
",4.08332,0.7043436598,2.2614268849149446
"CCn1c(C)cc(CNCC[NH+]2CCCCC2)c1C
",1.28324,0.750897414792,3.862030994806569
"CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)nc2ccc(Br)cc2c1=O
",4.5369,0.41459650593,2.8391576843336725
"CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3ccccc3c2)c1
",4.431019999999998,0.641372786329,1.9310513316449107
"CCC(=O)Nc1ccc(C(=O)COc2ccc(C(N)=O)cc2)cc1
",2.3957,0.763504719727,1.7427662138637263
"Cc1ccc2cc(C#N)c(SCC(=O)Nc3c(C)cccc3C)nc2c1
",4.76254,0.650312424066,2.2121468761865284
"CCCn1ncc(C[NH2+]C)c1C(F)(F)F
",1.0051,0.821475425394,3.6967215803423783
"C[NH+](C)CCS[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N
",2.21868,0.849735326261,4.93860810629217
"Cc1nn(C)c2ncc(NC(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc12
",1.2840200000000002,0.65423231189,3.500874604640132
"CC(C)(C)C[NH+]1CCN(Cc2cccc3cccnc23)C[C@@H]1CCO
",1.7324,0.876144863336,4.160800709125428
"COc1cccc(-c2nnn(CCOc3cccc([N+](=O)[O-])c3)n2)c1
",2.3359,0.480033324966,2.1873166207920267
"O=C(NCc1cccnc1)c1ccc(CSc2ccccc2)cc1
",4.3039,0.65510376256,1.7609840499271776
"CCC[NH+]1CCCN(Cc2c(Cl)nc3ccccn23)CC1
",1.4883,0.934629735574,4.172324749359095
"CC(=O)NC[C@H]1CCCN(C(=O)NCC2(c3ccccc3)CC2)C1
",2.2759,0.8721505553290001,2.711991531017976
"Fc1ccccc1-c1cnc(CNC2CC[NH+](Cc3ccccc3)CC2)s1
",3.2863,0.673463349174,3.324921923376482
"Cc1nc(N2CCOCC2)c2c(C(=O)N3CCc4ccccc43)c(C)oc2n1
",2.87914,0.677495779973,2.5898007070558258
"O=C(CNC(=O)c1ccc[nH]c1=O)Nc1ccon1
",-0.2686,0.7248860114560001,2.3879438153193906
"Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(F)c2)CC3)c(C)c1
",3.40436,0.710367956248,3.0268237691550306
"COc1ccc(C(=O)N[C@H]2CCCC[C@H]2O)cc1O
",1.4341,0.780166568943,2.659971551655952
"Cc1nn(-c2ccc(F)cc2F)c(C)c1[C@@H]1NC(=O)[C@@H]2COCCN21
",1.59654,0.903533570785,3.5905061602939763
"NC(=O)c1cccc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c1
",1.6139,0.822980342844,3.850884160364262
"CC[C@@H](C)c1noc([C@@H]2CCCN(C(=O)C3CCCC3)C2)n1
",3.4793,0.835453749755,3.1352956439414537
"O=C(Cc1noc2ccccc12)Nc1ccc(-n2cnc3ccccc32)cc1
",4.3479,0.49039056629,2.177764171168686
"Cc1cccc([C@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)c1
",5.1749,0.525866972144,3.201552432573145
"Cc1ccc(-c2ncc3c(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)n(C)c3n2)cc1
",3.22772,0.50265488655,2.266545393224206
"COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CCO[C@@H](C)C1
",2.05108,0.80171294001,3.2205625780335474
"COCCNCC1=N[C@H]2C(=N1)C(=O)N(C)C(=O)N2C
",-1.0746,0.6756911895059999,3.8427496475799705
"CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12
",3.9895,0.549766339671,2.441852538782016
"CC1CC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1
",2.2852,0.700883016302,5.3680033534405664
"CC(C)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCC2)cc1
",3.2822,0.787350954404,1.9284539556661409
"O=C(Nc1ccccc1-n1cncn1)C1CCN(C(=O)C2CC2)CC1
",1.8544,0.927856596128,2.1410320054074106
"CCC[C@@H]1C[C@H]1NC(=O)N(C)[C@@H](C)C1CC1
",2.6149,0.7623677548219999,3.663187175326584
"CC(C)Cn1nnnc1SCc1cc(=O)n2ccsc2n1
",1.6908,0.670610399396,2.683190543509092
"O=C(NC[C@H](O)CO)Nc1ccccc1N1CCc2ccccc21
",1.8555,0.6796309114910001,2.56798804882242
"CCCC(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(SC)cc3)C2)o1
",3.0506,0.7875566599130001,2.9388448813105192
"Cc1ccc(CC(=O)Nc2nnc(-c3ccc(C)cc3)o2)cc1
",3.53464,0.7815504004230001,1.884611800945862
"CN(C)C(=O)O[C@@H]1CCCC[C@H]1C[NH3+]
",0.4853,0.720791905943,3.9416177076116696
"CCC[NH2+]C[C@@]1(c2ccc(OC)c(OC)c2)CC[C@@H]1C
",2.3449,0.7778858897300001,4.0208254447834975
"C[C@H]1CC[C@H]([NH3+])[C@H](N2CC[NH+]3CCC[C@@H]3C2)C1
",-0.8516,0.643246508041,6.091926240927485
"CCS(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H](C)[C@H](O)C2)c1
",1.9765,0.913384449883,2.987236489536537
"Cc1nc([C@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2ccccc2)n[nH]1
",2.62632,0.489235267696,2.925049955834304
"COC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
",4.0158,0.6186289883649999,2.5974182290895005
"N#C/C(=C\c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",3.85298,0.291130286139,2.48923676252611
"NC(=[NH2+])c1ccc2ccccc2c1
",0.3042,0.481379877888,2.4193524319215083
"Cc1ccc(-c2noc(CCC(=O)N3CCCCCC3)n2)cc1F
",3.51932,0.840141772858,2.088568589943195
"CC(C)c1nn(C)c2sc(C(=O)N3CCN([C@H](C)C(N)=O)CC3)cc12
",1.3898,0.898982126415,3.081216524290572
"O[C@H](CN(Cc1cnc2cnccn12)C1CC1)c1ccc(F)cc1
",2.5664,0.7546654202399999,3.0823907244077047
"COc1cc(C)c2[nH]ccc2n1
",1.87992,0.699162239172,2.6034003849372493
"O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCCN1CCCS1(=O)=O
",2.8433,0.552729934136,2.6128851537671736
"C[C@H]([NH3+])c1ccn(CCCc2ccccc2)c1
",2.4238,0.8165555002420001,3.1696886480503386
"Cc1noc(C)c1CCCNC(=O)N1CCSC[C@@H]1c1ccccc1
",3.72374,0.8032632203550001,2.9327504609421564
"CC(=O)c1ccc(-n2cncn2)cc1
",1.4699,0.675309933128,1.8640628933844459
"Cc1cccc(OCCCCC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1
",4.03722,0.404827260773,2.1423595282715877
"O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",1.9026,0.677015419411,3.1953891110266412
"COC(=O)c1cc(NC(=O)c2cc(-c3cc(C)oc3C)nc3c2cnn3C(C)C)ccc1Cl
",5.58134,0.375391836291,2.5515069794640546
"COC(=O)c1ccc(CSc2nncc3ccccc23)o1
",3.3017,0.534390581432,2.3844519432568863
"CC(C)n1cc(S(=O)(=O)N2CCn3c(nn(C)c3=O)C2)cn1
",-0.4363,0.7911489233419999,3.0289318187252183
"C[C@@H](CS(C)(=O)=O)N(C)Cc1csc(-c2ccco2)n1
",2.268,0.819897314375,3.1113576075695377
"COc1ccc(O)c(C[NH2+][C@@H](C)c2ccc([S@@](C)=O)cc2)c1
",1.9628,0.859829785233,3.8989136947431113
"O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)OC1CCCCC1
",3.5435,0.408237110201,2.763556581810916
"COCc1nc(C)cc(NCc2cccc(OCC#N)c2)n1
",2.4459,0.8450943282979999,2.383220060483461
"C[C@@H](CO)C[NH2+]Cc1cn(C)nc1-c1ccccc1
",0.7789,0.8195097579889999,3.6466879118797726
"CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3)s1
",2.6059,0.905743770783,2.371813894226172
"CC[C@H](C)[NH+]1CCN(C[C@H]2CCCC(C)(C)C2=O)CC1
",1.3808,0.85092765103,4.818815434793487
"O=C(NC[C@H]1CCCCN1C(=O)c1cc(Cl)ccc1O)Nc1ccccc1
",3.862,0.720755704709,2.4878176441459914
"CC[NH2+][C@H](Cc1ncnn1C)C1([NH+]2CCCC2)CCCC1
",-0.6990000000000001,0.7608197551770001,5.2693872966478725
"CCOc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1OC
",4.0883,0.539058183365,2.2335251256674318
"O=c1n(CCSc2nnnn2-c2ccc(OC(F)(F)F)cc2)nc2ccccn12
",2.1626,0.440489200058,2.6317379521051003
"O=C(Nc1ccc(N2CCOCC2)cn1)c1cc(-c2cccnc2)on1
",2.2205,0.772137392941,2.357725992960164
"CCc1c(CBr)cnn1-c1ccc(OC)cc1
",3.3382,0.794095399129,2.1877213895328627
"COc1ccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NC2CCCCCCC2)cc1
",4.8815,0.697976112731,2.747977856793556
"COCCn1c(C(=O)N2CCO[C@@H](c3ccccc3)C2)cc2cc(Cl)ccc21
",4.1548,0.622892144911,2.776556769428176
"CCOCCCC(=O)N1CCN(CCO)CC1
",-0.0604,0.656610910844,1.97886946645594
"[O-]c1nc(-c2cccnc2)nc2c1CC[NH+](Cc1ccnc(N3CCOCC3)n1)C2
",-0.62,0.638373825118,4.29065074237838
"O=C([O-])[C@H](Cc1ccccc1)NC(=O)N(c1ccccc1)c1ccccc1
",2.8955,0.72946877918,2.7091047724023523
"CCCC[C@@H](C)NC(=O)[C@H]1CCC[NH2+][C@@H]1C
",1.0432,0.734090812273,4.368998673131103
"C[C@H](Cc1ccc(O)cc1)N(C)C(=O)CCSc1ccc(C#N)cc1
",3.83568,0.743512938489,2.751741999403693
"O=C(Cl)COc1ccc2c(c1)CCC2
",2.3195,0.717179031773,2.0692767395382923
"CCC[C@@H](COC)Nc1ccc(C#N)c(N)c1
",2.36748,0.740433785358,2.9307870013687527
"CC(=O)NCCNC(=O)CSC1CCCC1
",0.9145,0.693219488793,2.2359638599637157
"C[C@@H](Cc1ccccc1F)NC(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
",2.8337,0.784935327907,3.0321504236952093
"CCn1cc(C(=O)Nc2ccc(CC(=O)NCC(F)(F)F)cc2)c(=O)c2ccc(C)nc21
",3.19812,0.5992721921899999,2.412673805333
"COc1cc(Br)c(C[NH2+]C[C@H](C)O)cc1OC
",0.9105,0.833648151453,3.7211064420575735
"C[C@H](CNC(=O)c1cccc(C(F)(F)F)c1F)c1ccncc1
",3.773,0.843344735724,2.694998887849236
"C[C@H]([NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1)c1ccc(Br)s1
",2.5344,0.895782895988,4.491154391235905
"CN(Cc1nccn1CC(F)(F)F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
",3.2849,0.7106952487829999,2.5087151081927583
"Cc1ccc(-c2cc(C(=O)[O-])c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1
",2.87202,0.429705801106,2.7049902126276097
"COc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C)C2)cc1N
",2.1344,0.837459359465,2.8265980921361447
"CC(C)[C@@H](C)NC(=O)N1CCSC(C)(C)C1
",2.5679,0.807674752463,3.3157515462676903
"CC1=CC(C)(C)N(S(C)(=O)=O)c2ccc(OS(C)(=O)=O)cc21
",1.9865,0.786807541853,2.8847492681179308
"Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1Cc1ccccn1
",5.51234,0.492210169941,2.940402381456595
"Cc1cc[n+](C(=O)c2ccc([N+](=O)[O-])cc2C)c(NC2CCCCC2)c1
",3.93224,0.495353523425,2.801659204953649
"COc1c(F)cc([C@H]([NH3+])CO)cc1Cl
",0.763,0.803713402487,3.663221078648919
"C[C@@H](C[C@@H](O)c1ccco1)[NH2+][C@@H](C)c1nc2ccccc2n1C(F)F
",3.161,0.6781054139920001,4.229820894498877
"CC[NH+](CCO[C@H]1CCCCO1)CC1CC[NH2+]CC1
",-0.5922,0.677132307057,5.4996866148946
"Cc1c(C(=O)N(C)CCOCC2CC2)nnn1-c1ccc2ncccc2c1
",2.62252,0.6000692308810001,2.522900387412447
"NC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2c1[nH]c(=O)n2-c1ccccc1F
",3.3206,0.522882676243,2.4520394973253854
"N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1)c1nc2ccccc2[n-]1
",2.20608,0.474744132074,3.4029895962444514
"CCOC(=O)CSC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(N)N1
",3.38058,0.5853841412899999,3.288240452073839
"O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1
",3.7222,0.648468836414,2.801921729933621
"CC(C)Oc1cccnc1C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",3.7197,0.8893780880140001,3.1469977740142454
"CSCCc1ccc(N)cc1
",2.1743,0.700420661646,1.8912683263716712
"O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1O
",3.4448,0.627342909832,1.8133798121093463
"COc1cccc([C@@H](CNC(=O)C2=NN(c3ccccc3)C(=O)CC2)[NH+]2CCCC2)c1
",1.7142,0.720457049411,3.7820821591371416
"COCCOc1ncccc1NC(=O)N(C)Cc1ccccn1
",2.1657,0.7948479695530001,2.2372838289178887
"C[C@H]1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)C1
",3.8802,0.656939569079,3.0114037291136557
"CCc1nn(C)cc1NC(=O)NCc1ccccc1OCCO
",1.6753,0.730382794017,2.379859772973834
"COC(=O)C[C@H](C)S(=O)(=O)C[C@@H]1CN(C)CCO1
",-0.3166,0.665196815859,3.55926697098837
"CC[C@H](Nc1cc(C)nc(COC)n1)c1cccc([N+](=O)[O-])c1
",3.40282,0.609227467967,2.8759704881239627
"Cc1nc2ccc(C(=O)Oc3ccc(NC(=O)C4CC4)cc3)cc2nc1C
",3.81434,0.547011625727,2.04254681204045
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1ccc(Cl)cn1
",1.3439,0.703476178918,2.9389011481264
"COCC[S@](=O)Cc1cccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)c1
",3.234,0.84150509383,3.444655248928621
"O=C(Nc1ccccc1Cl)c1c[nH]c2nccc(Cl)c12
",4.122,0.719486909441,2.182958710371194
"CN1C(=O)[C@H](c2nc3ccccc3c(=O)[nH]2)[C@@H](O)c2ccccc21
",1.7167,0.7199055819239999,3.2667092924253875
"CC[C@H]1CCCCCN1C(=O)CN(CCc1ccccc1)C(C)=O
",3.2588,0.789987934677,2.522747187126571
"C#CCN(C(=O)Nc1ccc(Cl)cc1F)[C@H]1CCS(=O)(=O)C1
",2.1333,0.857319034657,3.041677197336885
"Cc1nc(N2CCC[C@@H](C(=O)NCC3CC3)C2)c2cc[nH]c2n1
",2.0089200000000003,0.909887501152,2.9436155711659198
"Nn1c(SCC(F)(F)F)nnc1-c1ccc(Cl)cc1
",2.9667,0.692662797418,2.3272785293233333
"C=CCNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
",3.71,0.723929491003,2.0014691676263823
"Cc1ccccc1[C@H]1CN(C(=O)/C=C/c2ccnc(Cl)c2)CCO1
",3.65672,0.614425145099,2.9380014267488423
"Cc1cccc(OCCNc2nnnn2-c2ccccc2)c1
",2.46162,0.707264901738,2.0471306944648653
"C/C=C/CC[NH2+][C@@H]1CCc2ccc(F)cc21
",2.3426,0.592923550562,4.130066930883075
"CCCCN1C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O
",0.2996,0.636532135848,4.592934459058858
"C/C(=N/NC(=O)[C@H]1C=C(C(C)C)N=N1)c1cccs1
",2.9626,0.6601094499229999,3.8683766878836434
"N[C@H]1C(=O)Nc2cc(SCc3ccccc3)c(Br)cc21
",3.6933,0.8083187786499999,2.986985667930232
"CN(CCC(=O)NC(=O)Nc1ccccc1)Cc1ncnn1C
",0.9853,0.84062029487,2.2679785895418814
"Cc1cccc2ncnc(-n3cc([N+](=O)[O-])cn3)c12
",2.03212,0.518630369349,2.5415207383963114
"C=CCCCN(C)C(=O)c1cc(-c2csc(C)n2)c[nH]1
",3.48482,0.639047471182,2.719799037149679
"Cn1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)n1
",2.8556,0.726015541779,2.8727029078764112
"Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C
",3.30092,0.864030850243,2.024427975060592
"Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
",2.77902,0.543993122826,2.4352791926072506
"COc1cccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)c1
",3.0647,0.597540798235,2.158710790897125
"O=c1[nH]c(=O)n(C[C@@H]2CCCO2)c2nccc(-c3ccccc3)c12
",1.9308,0.8034808236300001,2.70961301776652
"CCc1nn(C)c(Cl)c1CN(C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",2.4235,0.8204205218989999,3.6468930736304097
"Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)n[nH]c1=S
",2.96569,0.847421502815,2.3923767541754053
"O=C1c2ccccc2O[C@@H](c2ccccc2)N1CCO
",2.2123,0.931634431678,2.5907883623320185
"Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1-n1cccc1
",2.5693200000000003,0.728307418208,2.4405243883584493
"C[C@H]1CCN(C(=O)NCc2cscn2)[C@H](C)C1
",2.4731,0.8790769623010001,3.2645200499139357
"CCOC(=O)c1sc(NC)nc1C(F)(F)F
",2.3803,0.841771572184,2.509491332491189
"O=C(Cc1ccccc1F)NNC(=O)c1c[nH]c2cccc(F)c12
",2.4498,0.6455947753760001,2.200992306252461
"Cc1ccccc1CSC1=NS(=O)(=O)c2ccccc2N1
",3.39862,0.903467337779,2.408088235816784
"Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2C)c(C)n1C[C@H]1CCCO1
",4.0544400000000005,0.418405029598,2.7870982982793238
"Cc1ccccc1NC(=O)C[C@@H](C)[NH2+]CC(=O)N1CCc2sccc2C1
",1.92192,0.8184174024690001,3.4436785063289657
"CC[C@]1(C)NN(c2ccccc2)C([S-])=[NH+]1
",0.1209,0.713652115027,4.330823002910089
"Clc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1
",3.9837,0.559715964016,2.309985000299561
"O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1csc2c1CCCC2
",2.2076,0.914222066152,3.2764899056153123
"CCC(C)(C)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1
",2.6564,0.825912319269,4.275874851813556
"O=C(COc1ccc2ccccc2c1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1
",5.356,0.42533876593,1.984625756876124
"O=C(C[NH+](Cc1ccco1)Cc1ccco1)Nc1ccc(Cl)cc1Cl
",3.4032,0.647461806986,3.2207358515612574
"CN(C)c1nc(CNS(=O)(=O)c2cccc(Cl)c2)cs1
",2.341,0.914146746057,2.27075131986696
"CCCCn1c(N)nc2cc(Br)cnc21
",2.5761,0.928991669735,2.4783737781445763
"COCCN(Cc1ccsc1)C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.9153,0.740214367101,2.7570327682832283
"Cc1ccc2nc(CN3C(=O)OC(C)(C)C3=O)cn2c1
",1.90012,0.8430858029880001,2.7693689422445846
"O=C(Nc1cncc2ccccc12)N[C@@H]1CCCc2occc21
",4.0269,0.723958285832,2.9284887714950028
"Cc1cc(C2=N/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)c(C)o1
",3.21664,0.603791651814,2.6390678199798803
"COC(=O)[C@@H]1[C@H](CBr)N1N1C(=O)c2ccccc2C1=O
",0.8183,0.358719333178,3.459480609618661
"O=C1COc2cc(C(=O)Nc3nc4c(s3)CCCC4)ccc2N1
",2.6051,0.884838528965,2.393581104776361
"Cc1ccc(N2NC(=O)/C(=C/c3ccc(Cl)cc3)C2=O)cc1
",3.10982,0.675253408768,2.0547226127698845
"CC[C@H](C)C[C@@H](C)NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
",2.4926,0.7316021321610001,3.378970767988541
"Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1
",2.78822,0.674778804866,2.326194911859069
"CNc1snc(C)c1C(=O)O[C@H](C)C(=O)Nc1c(F)cccc1F
",2.95542,0.798705754235,2.8890757565661818
"C[NH2+][C@H](COC(C)C)c1ncccn1
",0.1359,0.7473649525589999,4.095201408090787
"O=C([C@H]1CCOC1)N(CC(F)(F)F)c1ccccc1
",2.6184,0.8443314002060001,2.8056347430360398
"Cc1nc(CN(CC(=O)N(C)C)c2ccccc2)oc1C
",2.3862400000000004,0.847391415342,2.3952499864799144
"COCCn1/c(=N\C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2c(C)cc(C)cc21
",2.20744,0.737604538598,3.1795859402573465
"Cc1nn(C)cc1[C@H](C)NC(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1
",2.1227,0.7225062237819999,3.005887129923373
"COc1ccc(C[C@@H](C)C(=O)N2c3ccc([N+](=O)[O-])cc3C[C@H]2C)cc1
",3.7598,0.587511131238,2.9230069959985787
"Cc1cnc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
",2.93592,0.937210992128,2.0361189519971568
"Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1C(N)=O
",-0.0237,0.778118386115,2.2725746104866698
"CO[C@]1(C)C[C@H](NC(=O)NCc2ccnc(OCC(F)F)c2)C1(C)C
",2.7283,0.783136523873,3.8058204847930073
"CCc1ccc(-c2csc(NC(=O)[C@H]3CCC(=O)NC3)n2)cc1
",2.8372,0.899554219068,2.652535850886199
"COC(=O)c1nc2ccc(F)cc2c2oc(C(C)(C)O)cc12
",3.1341,0.7264530992489999,2.7337133571867565
"CCCCn1c(=O)c2sccc2n2c(=O)n(C)nc12
",1.2095,0.731990778312,2.69256418300202
"Cc1ccc(C[NH+](CC(=O)N2C[C@@H](C)C[C@H](C)C2)C(C)C)s1
",2.35432,0.8846815049779999,4.3875648836408585
"Cc1ccc(NC(=O)N2CCN(c3ccc(F)cn3)CC2)s1
",2.94472,0.916852980886,2.3310090714724723
"CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC[C@@H]1CCCO1
",4.2209,0.7983788076170001,3.068370970807213
"O[C@H](CNc1ncnc2sc3c(c12)CCNC3)c1ccccc1
",2.4825,0.686430850617,2.9388611696850475
"Cc1c(C(=O)[C@H](C)Oc2ccccc2Cl)c([O-])n(C[C@H]2CCCO2)c(=O)c1C#N
",2.5846,0.669665859414,3.5988535819022958
"CCC[NH2+]CC[NH+](C)CC(C)(C)O
",-1.7546,0.4345234005100001,5.99142517386936
"C[C@@H]1CCCCN1c1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)nn1
",3.2174,0.7378469631929999,2.7807343272822127
"CC(C)[C@@H](Sc1nnc(C(C)(C)C)o1)C(=O)Nc1ccc(Cl)cc1
",4.7759,0.73628677167,2.8845789518324536
"COc1cccc(/C=C(/C(=O)OC2CCCCC2)n2nnnc2C)c1
",2.86412,0.609327470843,2.6297223900227973
"CC(=O)Nc1cccc(CN[C@H]2CC[NH+]([C@@H](C)c3ccccc3)C2)c1
",2.153,0.758337915097,3.893309301092284
"C[NH+](Cc1cnc(C2CCC2)s1)C(C1CC1)C1CC1
",2.6139,0.8433036128970001,4.276725889625299
"Cc1ncccc1NC(=O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
",0.98122,0.781967395778,2.735168961929149
"COc1ccccc1CN1C[C@@H](C(=O)NCc2noc(-c3ccccc3)n2)CCC1=O
",2.8002,0.627299784392,2.728129851444832
"Cc1cccc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1
",2.61692,0.843167059511,1.8366596696616604
"Cc1cccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1C
",2.89334,0.886924894215,2.5668033127582617
"Cc1oc(-c2cccs2)nc1C[S@@](=O)CCO
",1.95252,0.907586911955,3.270185998913762
"C[C@H](c1ccco1)[NH+](C)CC(=O)Nc1ccc(N2CCCCCC2)cc1
",2.8744,0.8302687301899999,3.5754669190755006
"CC[C@@H]([NH3+])[C@@H](c1cccc(Cl)c1)N1C[C@@H](C)[C@@H](C)C1
",2.9894,0.8945487167239999,4.25443255899569
"CCC[C@H]1CN(C(=O)c2cccc(-c3nnc(C)o3)c2)CCO1
",2.6861200000000003,0.86378262261,2.74831557116592
"COc1cccc(-c2c[nH]c([C@@H]3CCCN3C(=O)Cc3cn4ccsc4n3)n2)c1
",3.7007,0.532131536198,3.3067594856532536
"COC(=O)Cn1c(=O)oc(=O)c2cc(C)ccc21
",0.43612,0.736520834325,2.1857925060547085
"Cc1cccc(OCCNc2ccc(C#N)c(N)c2)c1
",2.9398,0.639264676242,2.110829965431924
"C[C@@H](C(=O)N(C)C)[NH+](CC(=O)[O-])C(C)(C)C
",-2.1036,0.638478225576,4.928147135729404
"CC1(CNC(=O)Cc2cccc(F)c2F)CCCC1
",3.2038,0.878032657673,2.313111643089103
"CCCc1cc(NC(=O)[C@@H](C)Oc2cccc(C#N)c2)n(C)n1
",2.65028,0.885755755151,2.802410632354732
"CCOC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
",2.2429,0.789330338699,2.8065092786806787
"Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)Sc2ncnc3c2cnn3C)c1
",3.40762,0.460788702165,3.1939402013808382
"CCc1cc(C(=O)NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)on1
",0.5288,0.841546088862,2.847207280132686
"COc1ccc([C@@H](C[NH3+])OC(C)C)cc1F
",1.5423,0.838327372493,3.367420777036922
"COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21
",2.30212,0.428117421085,4.1730847300138345
"CCc1c(C)nc2ncnn2c1N1CCN(c2cccc(C)c2C)CC1
",2.93856,0.720255096402,2.4846130653472365
"Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)cc1F
",0.10702,0.820557255591,3.795432404490457
"CC[NH+]1CCN(Cc2cc(C(=O)NC[C@@H](O)c3ccccc3)no2)CC1
",-0.1416,0.661207963209,3.7293577911522497
"COC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccc3cccnc23)c1
",2.80832,0.6937110509639999,2.081539710749224
"O=C1CC[C@@H](C(=O)Nc2cccc3ccncc23)CN1
",1.6995,0.878258432133,2.6908769564964725
"CC[NH+]1CCN(C(=O)C2CC[NH+](Cc3ccccc3F)CC2)CC1
",-0.6324,0.7857213636139999,4.4098903290736295
"COc1cccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2)c1
",3.35002,0.570451252206,2.0754962468224285
"O=[N+]([O-])c1ccc2oc(NC[C@H]3COCCO3)nc2c1
",1.5633,0.6752973312720001,3.0893310679023074
"CC(=O)Nc1ccc(-c2nccn2CC(F)(F)F)cc1
",3.0708,0.929410038057,2.1756836275592697
"O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccc2ccccc12
",2.8607,0.63400762459,2.1165220268521807
"CN(C[C@H](O)c1c(F)cccc1F)c1ccccc1
",3.1346,0.9034392247,2.5413273410041075
"CN(Cc1cc(Cl)ccn1)C[C@@H]1CCC[NH+]1C
",0.8439,0.87343884299,4.560721972990859
"CCC[C@H](C)NC(=O)[C@@H](C)[S@@](=O)Cc1cn2ccccc2n1
",2.2763,0.8523939183529999,3.6972084397568734
"CC1(C)C[C@@](C)(O)N(Cc2cccc(C(F)(F)F)c2)C(=S)N1
",3.2727,0.801437910725,3.2630407517135422
"CC(C)S(=O)(=O)CC(=O)N1CCN(c2ncccc2C#N)CC1
",0.42508,0.807853315222,2.5025331795672408
"O=C(N=c1[nH]c2ccccc2[nH]1)c1cc(Cl)ccc1[N+](=O)[O-]
",2.7987,0.55717309174,2.6327593373356386
"CN(C(=O)NCCOCC(F)(F)F)[C@H]1CCc2ccccc21
",2.8942,0.8418964905699999,2.8836940195310845
"CC[C@@H](c1ccccc1)[C@H]1N=N/C(=N/C(=O)Nc2ccc(OC)cc2)S1
",5.3020000000000005,0.7505964659219999,3.635228765229348
"CCCC12C[C@@H]3C[C@@H](CC([NH3+])(C3)C1)C2
",2.3674,0.699288709497,5.878360597699576
"Cc1cc(CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)no1
",1.88242,0.722771208028,3.049639754081449
"COc1ccc(CC[C@@H](C)[NH2+][C@@H](C)C(=O)N2CCCCC2)cc1
",1.9807,0.839627753293,3.4298579599821233
"N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)Nc1cc(Cl)ccc1Cl
",4.89808,0.572683461458,2.2003133993474595
"COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1
",4.2505,0.735327831842,1.7142913657902596
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)/C=C/c1ccc(OCC#N)cc1
",4.09998,0.704954050606,2.784388329613789
"C[C@@H](Cc1cccs1)[NH+](C)Cc1ccc(Br)s1
",3.218,0.8448942776530001,4.288483511452396
"Cc1ncc(CO)c2cc(C(N)=O)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12
",2.85842,0.702880443757,2.7938984537535716
"C[C@H]([NH3+])[C@H]1CCCC(C)(C)CC1
",2.2233,0.585989770319,3.994658010250448
"CS(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cccc(F)c2)c1
",3.5345,0.8350536940000001,2.01731339934746
"CCCn1ncc(C(=O)N[C@H](c2ccc(C)cc2)c2cccnc2)c1C
",3.82434,0.713646961885,2.6619302734807317
"CC(C)n1cnnc1[C@H]1CCC[NH+](CC2CCC2)C1
",1.4214,0.900721924263,4.732737347495331
"CC(C)OC(=O)[C@H](C)CNC(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1
",2.7457,0.8266326146680001,3.3265229298548262
"O=C(NC1CCCCC1)c1c(N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)sc2c1CCCC2
",3.3562,0.735315676093,4.477203043950567
"COC(=O)C(CC[C@@]1(C)[C@@H](C)CC=C[C@H]1O)C(=O)OC
",1.692,0.476113630234,4.0653228080574415
"CNC(=O)/C(C#N)=C1/S[C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1
",2.76708,0.34990955248000005,3.018679103551696
"Cc1cccc2c(=O)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)oc12
",4.66052,0.7002434915719999,2.034833522973834
"C[C@H]1CCc2sc(C(=O)OC[C@H]3CC(=O)N(C4CC4)C3)cc2C1
",3.0406,0.78684333111,3.3694077824673307
"Cn1cc(CCC[NH+]2CCC(c3ccc(F)cc3)CC2)cn1
",1.9543,0.900978655883,3.470772395648296
"COC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
",2.5678,0.865710630301,2.6880754338565658
"CC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O
",1.0286,0.690354927242,2.9251749841743844
"CC(C)c1ccccc1NC(=O)C(=O)NCCc1cccc(F)c1
",3.2465,0.814638387847,1.903484927985428
"CC[C@H](C)n1nccc1NC(=O)Cn1cnc2c(cnn2C)c1=O
",0.9362,0.761721508315,3.035569399593648
"CCc1ccc(N([C@H](C)C(=O)NCc2cccnc2)S(C)(=O)=O)cc1
",2.1149,0.822314853312,2.6120318990692457
"CC[NH2+][C@]1(CO)CC[C@H]([NH+](CC)CC(C)C)C1
",-0.5859,0.573516831475,6.106247305619072
"COc1ccc([C@H](C)[NH2+]Cc2ccccn2)cc1F
",2.0539,0.8984440602860001,3.3873699631618246
"COc1ccc(OC)c([C@H]2CC[NH+](c3c([O-])c(=[OH+])c3=O)C2)c1
",-1.2783,0.594672860706,4.877684690960009
"CC(C)c1[nH+]ccn1CCCNC(=O)c1ccc(N2CCCC2)nc1
",2.2409,0.786906707439,3.1161723900227964
"CCC(CC)(Nc1ccc(OC)cc1)C(=O)[O-]
",1.4158,0.819397234947,2.628621431338884
"COC(=O)c1cc(NC(=O)[C@H]2CC[NH2+][C@H]2C)ccc1F
",0.5226,0.8093109235770001,3.753605644583697
"COc1ccc(C(=O)N(C[C@H]2CCC(=O)N2)C(C)C)o1
",1.4174,0.8941952968770001,3.2727584467303776
"C[NH2+][C@@H](Cc1csc(C)n1)C(OC)OC
",0.17472,0.728373685362,4.240703356702638
"CCn1nc(C)cc1C(=O)N1C[C@@H](C)CC[C@H]1C
",2.47202,0.8066792439920001,3.1116464254624683
"CCN[C@@H]1c2cc(OC)ccc2C[C@H]1[NH+](C)C(C)C
",1.1936,0.84470122505,4.31252993743424
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](O)CO[C@@H]2CCC[C@H]2C)C1
",1.1133,0.7949185853399999,5.2212740961712525
"COc1ccc(F)cc1C(=O)Nc1cc(F)ccc1OCC(F)(F)F
",4.1668,0.7819843436239999,2.0149295167196293
"CC(=O)N1CCc2nc3ccncc3cc2C1
",1.5344,0.6918144022600001,2.3613171312911057
"CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)C[NH+]2CCCCCC2)c1
",1.7463,0.70956140785,3.612971208504451
"CCC[C@@](O)(c1ccccc1)[C@H](C)C#N
",2.83398,0.811648089109,3.215326150667165
"CC(C)N(CC(C)(C)O)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.5,0.812414900561,3.6489077610812486
"CC(C)[C@H](O)[C@]1(C[NH3+])CCc2ccccc21
",1.1294,0.7980705839419999,4.052226856009122
"CCc1cccc(C)c1NC(=O)CN1C(=O)C(C)=C(c2ccc(F)cc2)S1(=O)=O
",3.23822,0.798308106328,2.4740908222028217
"CC(=O)Nc1ccc2scc(C)c2c1[N+](=O)[O-]
",3.07632,0.64927355866,2.5907461805027645
"CC(C)c1ccc([C@H]2C[C@H]2C(=O)N[C@@H](C)C(=O)NC(C)(C)C)cc1
",3.3329,0.8539829383670001,3.051943032367197
"CCOC(=O)c1c(N/C=C2/C(=O)N(c3ccccc3)N=C2C)sc2c1CC[C@H](C)C2
",4.7681,0.531057319666,3.0204444339742924
"C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O
",2.632,0.479629192576,2.84615125604995
"Cc1ncsc1C(=O)Nc1ccccc1[C@H](C)NC(=O)c1scnc1C
",3.95974,0.671226475993,2.928772391784493
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)NC[C@@H]1COCCO1
",-1.4283,0.7189442764659999,4.109208060689793
"COCCc1cc(NC[C@@H]2CCC[C@H](C)C2)n(C)n1
",2.8472,0.8531870110100002,3.3276655526235372
"O=c1c(-c2ccccc2F)coc2c(C[NH+]3CCCOC3)c(O)ccc12
",2.0674,0.7574788962350001,3.9574464065368655
"FC(F)(F)c1ccc(CNC2CC[NH+](Cc3cccnc3)CC2)cc1
",2.4375,0.8672249021840001,3.264941620792027
"CC[NH2+][C@@H](C)c1ccnc(Oc2ccccc2C(N)=O)c1
",1.6171,0.8535488484899999,3.4782992337244103
"Cc1ccccc1S(=O)(=O)Nc1cccc(CCc2nc3ccccc3n2C)c1
",4.46772,0.4924938074800001,2.08893202068712
"O=C1C[C@@H](C(=O)N2CCOc3ccc(Cl)cc3C2)c2cc(F)ccc2N1
",3.3261,0.8175902345370001,2.9130508556013144
"COc1ccc(CCNC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1
",2.1026,0.780529142217,2.9172838404479986
"CCOc1ncccc1C(=O)Nc1ccc(C(=O)NC)cc1
",2.0922,0.889298943327,1.8127007765415948
"Cn1nccc1C(=O)Nc1sccc1-c1nc2ccccc2s1
",4.0106,0.591061627421,2.4508173849141315
"C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc2c(c1)OCO2
",2.5702,0.773701379305,2.7324858770559697
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCSC[C@H]1CN1CCOCC1
",3.58332,0.713045998723,3.1145740363966268
"CC[C@@H](C)n1ncc(C(=O)N2CCC(n3cc[nH+]c3)CC2)c1C1CC1
",2.8244,0.833142980633,4.019724404604126
"CCOC(=O)c1c(NC(=O)c2ccc(F)c(F)c2)sc(C)c1C
",4.07214,0.8228472480560001,2.0048715347604347
"CC(C)[NH+]1CCN(CC(=O)NCCc2ccc(F)cc2)CC1
",0.0933,0.8027373406649999,3.085897054457228
"CC(C)(CNC(=O)Cn1c(SC(F)F)nc2ccccc21)c1ccncc1
",3.84,0.6033999494860001,2.524037702728709
"[NH3+][C@@H](CC(=O)[O-])c1cccc2ccccc12
",0.2628,0.816813965943,3.4423684693446135
"O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.1972,0.7436039721559999,3.639297543752525
"C[C@@H]1CCCC[C@H]1NC(=O)Cn1cnc([N+](=O)[O-])n1
",0.8812,0.653854753925,3.2129790988257625
"Cc1nc(N2C[C@@H](C)[C@H](C)C2)sc1C[NH3+]
",1.28562,0.834958783495,4.218577933031142
"CCOc1ccccc1NC(=O)Cn1nc(-c2cccc(Br)c2)ccc1=O
",3.7102,0.631734644309,2.025454832966892
"C[C@H](Cc1ccc(C2CC2)cc1)C(=O)[O-]
",1.4925,0.75071277858,2.822833563081625
"Cc1noc(C)c1[C@@H](C)NC(=O)NCC1(c2cccc(F)c2)CCOCC1
",3.53914,0.818366348267,3.1665170894375425
"O=C(NC[C@H](O)C1CCOCC1)c1cncn1-c1ccccc1
",1.3896,0.8832943136049999,2.875824244582056
"O=C(NCCCSc1ccccc1)c1cc(Br)ccc1Cl
",5.0147,0.5365620688130001,1.8502474665860136
"CCOC(=O)CN1C(=O)CS[C@@]12C(=O)Nc1ccccc12
",0.93,0.853344534787,3.6357574545785787
"CC(C)(C)[NH2+]Cc1cccc(Oc2ncccn2)c1
",2.1308,0.917077383218,3.0765899691655427
"C[NH2+]Cc1ccc(OC)c(C[NH+]2C[C@H](C)[C@@H](C)C2)c1
",0.0591,0.795244050413,5.160738460219085
"CC(C)(O)CC[NH2+][C@H]1CCCS(=O)(=O)C1
",-0.7120000000000001,0.707071276406,4.6116927281848135
"O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(Cl)cc(Cl)c2O)c1
",3.4314,0.519456266507,3.0666800576791333
"CC1CC[NH+](CCCNC(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1
",1.96959,0.548542848744,3.571710851561257
"C=CCN(Cc1cccs1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1
",4.8288,0.574354107733,1.977443121601336
"CCCCn1nccc1NC(=O)c1ccn(-c2cccc(Cl)c2)n1
",3.7746,0.718460491652,2.328329793956573
"CC[C@H](C)[NH+](C)CCNC(=O)c1ccc2c(c1)nc(C)n2C
",0.92472,0.846238457518,3.9285020175678267
"Cc1cncc(NC(=O)N(C)Cc2cc(Br)ccc2F)c1
",3.95552,0.8779394285950001,2.2342598008035233
"C[C@H]1CN(S(=O)(=O)[C@@H](C)c2cnccn2)CC[NH2+]1
",-0.8651,0.81215537285,4.703535624834523
"O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1)N1CCCC1
",2.9477,0.546409719547,2.2546187690321204
"COc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
",4.6337,0.407338862828,2.6371676967249917
"COc1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c(F)c1
",2.1518,0.820010836369,2.373695867175705
"Cc1nc(C[C@@H]([NH3+])[C@@H]2CN(C(C)C)CCO2)cs1
",0.71372,0.891852017388,4.028347317142217
"c1cncc(-c2ncc(C[NH+]3C[C@H]4CCCC[C@@H]4C3)s2)c1
",2.41,0.943483724068,4.306215907186866
"CCS[C@@H]1CC[C@H](NC(=O)NCc2cn(C)nc2CC)C1
",2.4559,0.847917942551,3.584327548088337
"CCc1cc(OS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)ccc1Cl
",2.9560000000000004,0.8373711370810001,2.4185515181117183
"CC[C@H](C)[NH2+]C[C@H](CC)Oc1ccccc1
",2.2059,0.7538827264740001,3.8296363664986335
"CCc1nn(C)cc1C(=O)N(C)CC(=O)Nc1cccc(C)n1
",1.39662,0.913640621987,2.4989595531936133
"FC(F)(F)[C@@H](Br)c1ccccc1Cl
",4.3383,0.639899352201,2.7316699702494525
"COC(=O)[C@H](C#N)C(F)(F)F
",0.8614799999999999,0.552436387954,3.5440828943960767
"CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)cc1
",3.87074,0.314124796059,2.472232724581419
"Cn1ncc2c1CCC[C@H]2[NH2+][C@H]1CCN(c2ccc(Cl)cc2)C1=O
",1.8198,0.928524150681,4.066910394136976
"COc1cc(NC(=O)C[C@@H]2C[NH2+]CCO2)cc(OC)c1
",-0.0054,0.819248672957,3.5546876922217265
"COC(=O)c1c(CBr)nc2n(Cc3ccccc3)c3ccccc3n12
",4.0188,0.371752526092,2.5202320054074114
"COc1ccc(NC(=O)N[C@@H](C)c2ccc(C)o2)cn1
",2.87432,0.8921709442229999,2.6241166685085986
"Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2c1CC(C)(C)O2
",4.07092,0.597051410013,2.586857181771352
"O=C(N/N=C\c1ccoc1)c1ccccc1[N+](=O)[O-]
",1.9517,0.5179446114590001,2.314241251216826
"C[C@H](Oc1ccccc1N)C(=O)c1ccc(Cl)cc1
",3.5724,0.668689568705,2.208680026054907
"Cc1cc(=O)[nH]c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)n1
",1.31892,0.909341196356,2.4518112196042536
"CCCC[C@@H](CC)C(=O)NCc1nc[nH]n1
",1.6373,0.745528786382,3.452180777036922
"O[C@@H]1C[C@H](C2CCCCC2)[NH+](Cc2cccc3[nH]ccc23)C1
",2.2663,0.800978356001,4.395483108492929
"Cc1ccc(-c2cnc(CCC(=O)O[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1
",4.80186,0.416016033748,3.0468720265111457
"CCNC(=O)c1cccc(NC(=O)C[NH+](C)CC)c1
",-0.0906,0.692794530107,3.3261842629645866
"CCNS(=O)(=O)c1ccc(Cl)c(N)c1
",1.2204,0.782181756368,1.9833978414093918
"COCCn1c2ccccc2n2c(=O)n(CC(=O)N(C)C)nc12
",0.1853,0.690000282729,2.473174628743065
"Cc1cscc1C[NH2+][C@H](C)CS(C)(=O)=O
",0.55302,0.8433407784260001,4.4711542666463515
"C[C@@H](OC(=O)c1cnc(-c2ccccc2)nc1)c1nccs1
",3.5181,0.673910503655,2.736794697336885
"Cn1nc(C(C)(C)C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1
",3.3935,0.710397618959,2.360681654145715
"COC(=O)/C=C/c1ccc[n+]([O-])c1
",0.5062,0.29318499347800003,2.741462826931905
"C[C@H]1CCCC[C@@H]1OCCNC(=O)Cn1cnc([N+](=O)[O-])c1
",1.5028,0.471731838274,3.370342116823412
"CCn1c(CN2CCN([C@H](C)C(=O)N3CCCC3)CC2)nc2ccccc21
",2.1847,0.812921364702,2.5995213404496877
"C[C@@H](NC(=O)C[C@@H]1CCCO1)c1ccc(NC(=O)c2ccncc2)cc1
",3.0802,0.8261011467039999,2.746388765229348
"CC(C)[NH+]1CCCN(C(=O)C(C)(C)c2cccc(C#N)c2)CC1
",1.36148,0.925619220556,3.979110975761325
"COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c1OC(C)C
",4.0762,0.38644497176,2.470572036905841
"CCOC(C(=O)NN1CCCCC1)(c1ccccc1)c1ccccc1
",3.4838,0.8572527054860001,2.4546921213188977
"CC(=O)Nc1cccc(CNC(=O)N[C@H](C)C(=O)NCc2ccco2)c1
",1.7421,0.608331524946,2.498418756378804
"CC(C)OCC[C@H]1CCCCN1C(=O)NC1CCC([NH+]2CCCCC2)CC1
",2.7456,0.7403196839689999,4.078544417372765
"CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1
",3.5271,0.6271890150689999,2.5099386925050986
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccnc1)N(CCCN1CCOCC1)C3=O
",3.41732,0.576910752885,3.015455448766799
"N#CCOc1cccc(CC(=O)N2CCO[C@@H](c3nccs3)C2)c1
",2.18808,0.834240557729,3.039456094689597
"O=C(NCCNc1ncccn1)[C@@H]1COc2ccccc2O1
",0.8447,0.808705569668,2.6835350671593705
"COCc1cccc(O[C@@H]2CC[C@](C#N)(NC(C)C)C2)c1
",3.02468,0.864405193351,3.4720375872017684
"CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc21
",2.9786,0.7143116834190001,2.610548410373569
"CCCSc1ncc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cn1
",2.0865,0.448733552089,3.7966207110598686
"CCCn1c(C[C@@]2(O)CCC[NH2+]C2)nc2ccccc21
",1.0771,0.88799623611,3.7831785480084097
"COc1cc(C[NH+]2CC[C@@H](NCc3scnc3C)C2)cc(OC)c1
",1.41572,0.802680436479,4.24628832055838
"NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1
",0.6664,0.586319699235,2.2149094347036278
"COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CCOC3(CCOCC3)C2)cc1
",0.2651,0.673284706972,4.201475631302378
"CC(=O)c1cc(CC(=O)N2CCN3CCNC(=O)[C@H]3C2)cs1
",0.1358,0.8250164288040001,3.114604591877828
"Cc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)CCO2)nc1
",3.25712,0.8398592151950001,2.6187670874467748
"CCn1cnnc1CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1
",2.9251,0.8560331982230001,2.374287128743065
"CN(C[C@@H]1CC[NH+](C)C1)C(=O)N[C@@H](Cc1ccccc1)C1CC1
",1.1837,0.822528594264,4.254102837889476
"C[C@@H]1CCc2c(sc3ncn(CC(=O)N[C@H](C)c4ccco4)c(=O)c23)C1
",3.0532,0.755798933835,3.2060757589923403
"C=CCc1cc(CNC(=O)c2ccco2)cc(OC)c1OC
",2.9553,0.7912327126980001,2.209022364630925
"COc1ccccc1CNC(=O)C1(Cc2cc(-c3ccccc3C)no2)CCOCC1
",4.31432,0.590873631296,2.5669913959100903
"Cc1ccc([C@H](NC(=O)NC[C@H]2CC[NH+](C3CC3)C2)C2CC2)cc1
",1.81252,0.7377955558529999,4.309881253521043
"CC1=C(C(=O)OC(C)C)[C@H](c2cccc(NC(=O)Cc3ccc(F)cc3)c2)NC(=O)N1C
",3.9286,0.6455294464720001,2.793438939189421
"CN1CC[C@H](NC(=O)c2cnc([C@H]3CCCO3)s2)C1=O
",0.9551,0.914317368607,3.5319484638696736
"C[C@H]1[NH2+]CC[C@@H]1c1nncn1C1CCCCC1
",1.2225,0.847730123032,4.431207703760089
"CN(Cc1ccc(Cl)nc1)C(=O)Nc1cccc2ccccc12
",4.5521,0.68625122758,1.9783166960507577
"NC(=O)CC[C@H]1CCCN(S(=O)(=O)c2ccccc2Cl)C1
",2.0062,0.900801995889,2.509925736444366
"CO[C@H](CNC(=O)C(=O)c1ccc(C)cc1)c1cccc(Cl)c1
",3.33502,0.640286691386,2.5531365938931927
"CC#CCN[C@@H](C)c1ccc(N2CCCC2=O)cc1
",2.4873,0.838611537827,2.8628468862387475
"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2sccc2C1
",2.8615,0.739105495441,2.7808814834599436
"COC[C@@H](C)NC(=O)Cc1ccc(F)cc1F
",1.6584,0.860812374072,2.3915746694823223
"C[C@@H]1C[C@H]1c1ccc(CCC(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)o1
",2.1234,0.802475018928,3.4315389833665297
"Cc1cn2c(CN(C)C(=O)[C@H]3Oc4ccccc4[C@H]3C)c(C)nc2s1
",3.53574,0.7050186901919999,3.665390116337933
"CC(C)CCOc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1
",3.8397,0.744815012042,1.823464203209609
"Cc1cc2oc(=O)cc(C[NH+]3CCC[C@@H]3CS(N)(=O)=O)c2cc1C
",0.24564,0.7906415690199999,4.425444051783677
"C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)n1nnc2ccccc21
",2.3774,0.6783775665180001,3.0403357261269424
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC(=O)NCc1ccco1
",1.7617,0.57212486299,2.393683358287726
"C[C@H](NC(=O)N[C@H](C)c1ccc(Cl)s1)c1nnc2n1CCC2
",3.0606,0.8882992817120001,3.2997334319598886
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)nc1
",4.1698,0.865175264817,1.9284789338129968
"NC(=O)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]
",-4.1777,0.428675179674,4.972573969360887
"Cc1ccn(CCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1
",1.88002,0.8505354142110001,2.889416270466618
"O=C(Nc1ccnn1-c1ccc([N+](=O)[O-])cc1)c1cccc2c1OCCO2
",2.804,0.558154501144,2.403815902666423
"Cc1[nH]c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nc1Cc1ccccc1
",3.74942,0.616700902905,3.1067097995865804
"CCCOc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccncc2)c1
",4.37372,0.346256104731,3.263847902939455
"CC1(C)[C@H]2OCCC[C@H]2[C@@H]1OC(=O)c1ccc(-c2cscn2)cc1
",4.1705,0.754344132829,3.6449954675678664
"COc1ccc(-c2nc(CSc3nc4ccccc4[nH]3)n[nH]2)cc1
",3.6489,0.529117689782,2.3571955342175372
"COc1ccc(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1
",2.1384,0.5892062913180001,1.766118118675335
"CCOC(=O)[C@H]1CCCC[NH+]1Cc1cc(=O)oc2cc(CC)c(Cl)cc12
",2.5093,0.640329746291,4.2357973806139615
"COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)s2)c1
",2.64392,0.8780222490549999,1.955086704482348
"O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Br)cc1
",4.7189,0.574262630611,1.6489537724889092
"CC(C)[C@H]1CN(C(=O)CCC(N)=O)CCC[NH+]1Cc1ccc(F)cc1
",0.733,0.807914296393,4.0628298296680825
"Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)c(C)c1N(C)S(C)(=O)=O
",0.99004,0.722613493485,2.4855259618380217
"O=C(NCCc1nccn1Cc1ccccc1)N[C@@H]1CCC[C@H]1CO
",1.9341,0.7234765621420001,3.011403321215247
"CC[NH+]1CC[C@@H](CNCc2ccc([O-])c[nH+]2)C1
",-1.4114,0.6979637358499999,6.250259276758518
"CC(C)[C@@H](NC(=O)[C@H]1CCCO1)C(=O)[O-]
",-0.9439,0.686826364237,3.4675313945696034
"Cn1c(=O)c2ccccc2n2c(SCc3ncno3)nnc12
",1.2565,0.531744188196,2.714214222571373
"C[C@H]1CCCCN1C(=O)CSc1ccc(N)cc1
",2.7619,0.670512198377,2.4783673656895537
"C[C@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)[C@H]1CO
",3.4645,0.872520476657,2.84500992965574
"CCCc1nnc(NC(=O)NNc2ccccc2Cl)s1
",3.2926,0.7275783886,2.2787133662416394
"Cc1cc([C@H]2CCC[NH+]2CC(=O)NC(N)=O)no1
",-1.10228,0.669161711999,4.805789470988372
"CC[C@@H](C[NH3+])c1nc2cccc(C)c2o1
",1.87172,0.836572206428,3.6711559699430554
"CCNC(=O)c1ccc(Cl)cc1NC(=O)c1cc(C(C)C)nn1CC
",3.6818,0.800035814919,2.2890243130997185
"CCCCNC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1
",1.3098,0.710044505921,2.8265564899643074
"Cc1nc(C(=O)Nc2ccc(COC(C)(C)C)cc2)ccc1C#N
",3.8291,0.8987308276129999,2.2446390976963126
"CCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1cc(F)c(F)cc1F
",2.0712,0.8508544933259999,3.2896666441401465
"C/[NH+]=C(/NC[C@@H]1CC[NH+](C2CC2)C1)N1C[C@H](C)C[C@@H](C)C1
",-1.3125,0.471301822207,5.652078750295079
"C[C@H](OCc1ccccc1)C(=O)Nc1sc2c(c1C(=O)NC1CC1)CCC2
",3.6728,0.744608958549,2.644324137652486
"CCc1ccsc1CNC(=O)C(=O)Nc1cc(F)cc(F)c1
",2.8436,0.843748741975,2.4464204568084464
"COc1ccccc1OCC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cncs2)C1
",2.7488200000000003,0.589396505836,2.6770590668106506
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1Sc1nccs1
",2.99602,0.924878866582,3.98424834306512
"COc1ccccc1NC(=O)c1ccc(NC(=O)CCC(F)(F)F)cc1
",4.2285,0.771845486295,1.8215929510021205
"CN(CCOc1cccc(Cl)c1)C(=O)c1ccc2ncsc2c1
",4.1007,0.671905843856,2.1768516610857223
"COCCC(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",-1.5634,0.6313795650590001,3.616998184680451
"Cc1cc(C(=O)N(Cc2cccnc2)Cc2ccccc2C)c2ccccc2n1
",5.08924,0.464312827037,2.094216020422325
"O=C(NCCNc1ncccn1)Nc1ccc2c(c1)Cc1ccccc1-2
",3.2814,0.476898134586,2.214427291661462
"N#CCN1CCN(CC(=O)NC(=O)NC2CCCC2)CC1
",-0.10402,0.7282707707899999,2.2216820819706307
"C[C@H](OC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(C#N)c1
",3.59378,0.798730629296,2.9479545922490638
"CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(O)cc1
",4.36322,0.573244925557,2.0808842614331624
"Cc1c(C(=O)/C=C/c2cnn(C)c2)nnn1-c1ccccc1
",2.20532,0.547740503313,2.4300266538900552
"O=C(CSc1ccc(Cl)cc1)N1CCC(C(F)(F)F)CC1
",4.2330000000000005,0.738278405697,2.1524051588937088
"CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4ccc(C)cc4)c3)nn12
",3.74972,0.472704106531,2.3060505980333588
"O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1C[C@H]1CCCO1
",4.3736,0.555883665805,2.820883003788497
"COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)NC(C)C)c1C
",3.37272,0.766496428055,2.1045837751779466
"C[C@H]1CC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])c(F)c2)[C@H](C)C1
",2.622,0.6788504619329999,4.320372286880504
"C[C@@H](NC(=O)CCS(=O)(=O)[C@H](C)[C@@H](C)O)c1ccccc1
",1.4380000000000002,0.805738564055,3.1866450919412177
"CCC[NH2+][C@@H]1CCC[C@H]1CC[NH+]1CCCC(C)(C)CC1
",1.6136,0.745030868144,5.814268495934608
"C[C@]1(C(N)=O)Oc2ccc(Cl)cc2NC1=O
",0.9149,0.7270741009630001,2.989700920149623
"CC(C)(NC(=O)c1ccc(-n2cccn2)cc1)c1ccc2c(c1)OCO2
",3.2661,0.772098700611,2.313574720232891
"CCc1ccc(CN(C)C(=O)c2cc3ccccc3[nH]2)cc1
",4.0025,0.747441731437,1.9087914890548896
"CC(C)Sc1nnc(NC(=O)C(F)(F)F)s1
",2.5394,0.676540473773,2.5638473764472334
"CC(C)(C)c1n[nH]c(C(=O)N2CCO[C@H]3CCC[C@H]32)n1
",1.4957,0.852867635734,3.669615279948333
"CCOc1cc(NC(=O)[C@@H]2C=C[C@H]([NH3+])C2)ccc1OC
",1.219,0.804163879755,3.574984235992289
"OCc1ccc(CN2CCCC[C@@H]([NH+]3CCCC3)C2)o1
",0.8051,0.870547913834,4.21678392498094
"CC[C@H]1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1
",3.81284,0.836569676831,2.8350686117289445
"Brc1cc(CSc2nnc(-c3ccccc3)o2)cs1
",4.8529,0.601214258625,2.272613229238804
"O=C(Cn1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)c2ccccc21)NC[C@H]1CCCO1
",4.0826,0.5708893261770001,2.928716005290987
"COc1ccccc1N1CCN(C(=O)[C@@H](C)n2ccc(C(F)(F)F)n2)CC1
",2.8203,0.8106751869519999,2.751481955834304
"CC[C@@H](C)CN(C)C(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",3.4999,0.856246118632,3.464058625662597
"COCCNC(=S)N1c2ccccc2C[C@H]1C
",1.9585,0.658152460128,2.670451383529146
"Cc1ccc(-c2nc(C)c(C(=O)N(C)Cc3ncnn3C)s2)c(C)c1
",3.13606,0.711480670044,2.5372893632669435
"C[C@@H]([NH2+]C[C@]1(C)CCCO1)c1ccc2c(c1)CCC2
",2.3688,0.8840757473799999,4.1464904011083865
"COc1ccc([C@H](O)CN[C@@H](C)c2ccc(F)cc2Cl)cc1OC
",3.8805,0.7670731883849999,2.7515258699654943
"Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)c1
",3.79584,0.809305311156,2.0026848279188894
"O=C(Nc1ccccc1C(F)(F)F)c1c[nH]c2c(F)cccc2c1=O
",3.9383,0.664685344525,2.180528159253564
"COc1ccccc1N1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccccn2)CC1=O
",3.3489,0.674868495169,2.838459961023772
"CN(Cc1ccccc1)C(=O)CCNC(=O)N1CCOC[C@@H]1C1CC1
",1.8555,0.8615202077490001,2.7730459647341377
"CC1(C)CC(=O)C(C(=S)Nc2ccccc2)/C(=N/C2CC(C)(C)[NH2+]C(C)(C)C2)C1
",4.1552,0.7022795475120001,4.235047641905044
"CCn1ccc(C(=O)N2CCC[C@H](c3nnc(Cn4cccn4)n3C)C2)n1
",1.2961,0.685083956041,3.1701018138224684
"O[C@H](C1CC[NH+](Cc2c(Cl)nc3ccccn23)CC1)C(F)(F)F
",1.7058,0.893413758519,4.432252218893192
"Cc1cnc(S(=O)(=O)CCc2scnc2C)nc1
",1.56634,0.8035241101839999,2.8462135798380683
"CC[NH+](CC)CC(=O)N(C)[C@@H]1CC[NH+](C)C[C@@H]1C
",-1.7074,0.6405094612960001,6.015582144753709
"Nc1ccc(-c2nnc(SCC(=O)c3ccc([C@H]4CC4(Cl)Cl)cc3)o2)cc1
",4.955,0.251763874564,2.90984947810151
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cnn(-c3ccccc3C)c2)C1
",1.3345200000000002,0.879354502391,2.995341340063033
"COc1ccc(CC(=O)Nc2nnc(-c3ccccc3OC)o2)cc1C
",3.24342,0.7202946722110001,2.0875278262619967
"Cc1ccc(CN(C(=O)N[C@H](C)c2nnc3ccccn23)C2CC2)cc1C
",3.78134,0.727829302739,2.854616077291793
"CC[C@H](NC(=O)NCCNC(C)=O)c1cccs1
",1.6345,0.6928563364229999,2.647584958449736
"COc1ccc2c(c1)c(CC(=O)Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1
",4.87642,0.465578493592,2.2347066756303686
"CCNc1ccc(S(N)(=O)=O)c(N)c1
",0.348,0.647638606058,2.2145575087690617
"CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(C)CC1(Cl)Cl
",2.386,0.8353354118549999,3.0166936356049643
"CCS(=O)(=O)CCNC(=O)N[C@H](c1ccccc1)c1ccccn1
",1.9049,0.805506977033,2.6596204902939924
"CSc1ccc(CNS(=O)(=O)c2cccc(C#N)c2)cc1
",2.75868,0.8559212405769999,2.0220248459862784
"C[C@@H](c1ccco1)N(C)C(=O)c1cn(CC2CCCCC2)nn1
",3.2846,0.834441002404,2.9888673194176683
"CCC[C@H](C)N(C)S(=O)(=O)c1ccc(CC(=O)[O-])s1
",0.8496,0.7597254520610001,3.436548014443876
"COC(=O)c1ccc(NC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1
",2.451,0.634654241511,3.791795610272493
"Cc1cccc(CN(C)c2ccc(Cl)c(CCl)n2)n1
",3.81362,0.7786029489399999,2.505805692435983
"C[C@H](CC[NH+](C)C)NC(=O)Cc1cccc(Cl)c1
",0.9218,0.803140222441,3.4248896115109595
"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)N1CCC[C@@H](CO)C1
",2.4806,0.866985929528,2.85662135448098
"O=C(NC(=S)NCc1ccco1)C1CC1
",1.1803,0.766375220441,2.2050375144083123
"N#Cc1ccc(OCCNC(=O)c2scnc2C2CC2)cc1
",2.70098,0.8283286419949999,2.456112368175768
"N#CCN1CCN(Cc2cccc(OCc3ccccc3C#N)c2)CC1
",2.77846,0.748336680916,2.179185967196453
"Cc1cccc(Nc2ccccc2C(=O)NNC(=O)C(=O)NC(C)C)c1C
",2.33264,0.492199179198,2.14701619052825
"Cc1c(C[NH+]2CC[C@@H](N3CCOCC3)[C@H](O)C2)[nH]c2c(C)cccc12
",0.6350399999999999,0.779799752515,4.526376608784591
"Cc1cccc(NC(=O)NCCNC(=O)c2ccc(F)cc2)c1Cl
",3.33902,0.711171033152,1.888905134644439
"CS(=O)(=O)CCCOc1ccc(-n2cncn2)cc1
",1.0808,0.7505882935100001,2.119197661473235
"Cc1nn2c(C)c(C(=O)/C=C/c3ccccc3)nnc2c1-c1ccccc1
",4.30424,0.388069888712,2.3465301038498563
"CCOc1cc(NC(=O)NC[C@@H](C)[NH+]2CCC[C@H](C)C2)ccc1OC
",1.9187,0.708109107679,4.062842213180194
"CC(C)Oc1ccc(CC[C@@H](C)NC(=O)[C@@H]2CCN(C)C(=O)C2)cc1
",2.7795,0.8209300679970001,2.8876485587650715
"Cn1ncnc1CNC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2
",1.5905,0.932881173262,2.9155270837005847
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1CC(=O)NC(C)(C)C
",-2.0557,0.6348341224390001,5.269651744658294
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCC(=O)c4ccc5c(c4)OCO5)N3N2)cc1
",3.3995,0.680194365964,3.882808517829624
"O=C(CCOc1cccc(Br)c1)N1CCCC1
",2.8404,0.849149147474,1.781044603818577
"O=C([C@@H]1C[C@@H]1c1cc(F)ccc1F)N1CCc2cc(F)ccc2C1
",3.7923,0.7950405529800001,2.9892608761357953
"CC(C)C[C@@H](C(=O)N[C@H]1CC(=O)N(C2CC2)C1)N1CCCCC1=O
",1.2931,0.804228146278,3.29566083500046
"O=C(N/N=C/c1ccco1)C(=O)Nc1nnc(-c2ccccc2)s1
",1.8869,0.430372087846,2.3273820347592498
"CC[NH+](C)CCNc1cc2ccccc2c(Cl)n1
",1.8347,0.812753665813,3.8056108046035817
"CCN(C(=O)c1cnc([C@H]2CCCO2)s1)c1ccncc1
",3.0563,0.860723635537,3.18135778845115
"CCc1ccc(CCNC(=O)C(=O)Nc2cccc(SC)c2)cc1
",3.2683,0.615261620118,1.9221124419990687
"C=CCNC(=O)NNC(=O)Cc1ccc(Cl)cc1
",1.3989,0.5760342650029999,2.0553489644534526
"O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)Cl)c1cccnc1
",1.8399,0.860314127732,2.9487397454316757
"CCCCCc1nnc(NC(=O)Nc2cn(C)nc2CC)s1
",3.2107,0.754932227095,2.6219213720750933
"NC(=O)[C@H]1C[NH2+]CCN1c1nc2c(Br)cccn2n1
",-1.2709,0.759672109495,4.301869963161826
"C[C@@H]1Oc2ccc(N[C@H](C(=O)NC3CC3)c3ccccc3)cc2NC1=O
",2.8378,0.768442708945,2.9989092309258125
"COCCCNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12
",4.4002,0.4715404312830001,2.299124423376483
"Cc1ccccc1-c1noc(CN2CCN(C(=O)C3CC3)CC2)n1
",2.09922,0.864357085414,2.0616909979699507
"Cc1cccc(C(=O)N2CCC(Oc3cccnc3)CC2)c1
",3.07362,0.863422745829,1.950765424494449
"O=C(N/C=C\c1ccco1)OCc1ccc(Cl)cc1Cl
",4.4835,0.865733656828,2.470900410776053
"C[NH+](CCc1ccccc1)Cc1c([C@@H]2CCC[NH2+]C2)[nH]c2ncccc12
",1.2611,0.623132145008,4.7173432347598165
"COc1ccc(Cl)cc1C(=O)Nc1cc(-c2ccc(CO)o2)ccc1C
",4.66162,0.6534151865169999,2.0466986148588138
"COc1cc(NC(=O)c2cccc(-c3ccc(N4CCCC4)nn3)c2)cc(OC)c1
",4.0133,0.6450888737129999,2.125433183931824
"CCCc1nc(C(=O)N(CC(N)=O)C2CCCC2)n[nH]1
",0.6273,0.810822696763,2.7192624986881397
"COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc(Cl)c1OC(C)C
",5.0319,0.594000724509,2.7799774656485
"C[C@H]1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)C[C@H](C)S1
",2.9141,0.7806616547149999,3.7100859243039777
"Clc1ccc([C@H](Cc2ccccn2)[NH2+]C[C@H]2C[NH+]3CCN2CC3)cc1
",0.1649,0.791700050852,5.503324648414877
"c1ccc(-c2cc(N3C[C@H]4[C@@H]5CC[C@@H](O5)[C@H]4C3)c3ccccc3[nH+]2)cc1
",3.9345,0.6808630808380001,5.048626262357327
"C[C@H](NC(=O)NCC1([NH+](C)C)CCCCC1)c1nncn1C
",0.0227,0.73806238266,4.07981785307459
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(C)(C)C(=O)NN
",2.4799,0.457708603808,3.8037286238247727
"CCc1cc(NC(=O)c2cnn(C(C)C)c2C(F)(F)F)[nH]n1
",3.0206,0.900520635308,2.965086069051164
"CCN[C@@H](c1cccc(C)c1)[C@H]1CN(C)CCO1
",1.97622,0.886249444281,3.208986937051717
"CCC[NH2+][C@@H]1CC[C@@H](C)C[C@@H]1C[NH+]1CCC(CC)(CC)C1
",1.8596,0.7201877518600001,5.8750956994476216
"O=C(NC[C@@H]1CCOC1)c1csc(-c2ccco2)n1
",2.1694,0.933609206462,2.8401591573010183
"C[C@H]1CC(=O)N(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)C1=O
",3.4742,0.411518848983,2.7843265542069986
"CCOc1ccc(NC(=O)c2cccc3c2N[C@H](c2ccccc2C)[C@H]2CC=C[C@H]32)cc1
",6.4725199999999985,0.463749862646,3.259476569098177
"O=C(CCC1CCOCC1)NCCc1ccc[nH]1
",1.8802,0.814759988548,2.4384392286043965
"CC[C@H](NC(=O)c1cccc(S(=O)(=O)NC(C)C)c1)c1ccc(C)cc1
",3.56282,0.759174354079,2.3993336438066386
"NC1=C(N)C(=O)c2ncccc2C1=O
",-0.4104,0.599175537442,2.7275575087690616
"CC[C@@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
",2.2994,0.8212228388639999,3.1096742775584243
"CCC[NH+]1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccco1)C2=O
",-0.7249,0.616809447474,3.9764307968034753
"CCOc1ccc(-c2nc3ncccn3c2NCc2ccc(Cl)cc2)cc1OC
",5.0691,0.443590793655,2.2981698665761705
"CC(C)=CC[NH+]1CCC2(CC1)CN(CCN1CC[NH+](C(C)C)CC1)C(=O)O2
",-0.5688,0.631711136651,5.269631259478029
"Nc1cnccc1SCc1ncon1
",1.3391,0.7751605904279999,2.92868809038257
"Cc1cccc(C)c1OCCC(=O)N[C@@H](C)c1cccc(C#N)c1
",3.82142,0.851941276584,2.4967204902939915
"Cc1noc(C)c1CCCNc1cc(Cl)ccc1C#N
",3.86122,0.821955649054,2.3113968393474824
"O=C([O-])c1ccc(CNC(=O)c2cnns2)o1
",-0.5754,0.8118682027240001,3.0854367741482482
"Cc1[nH]ccc1C(=O)NCc1ccnc(OC(C)(C)C)c1
",2.8254200000000003,0.902170989039,2.641000119105909
"C[C@H](Cc1ccccc1)[NH+]1Cc2ccccc2C1
",2.2163,0.838316177608,3.5354070310186763
"NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
",2.0049,0.873652103066,1.6308956144377031
"CC[C@H](C)NC(=O)C(=O)Nc1c(C(N)=O)oc2ccccc12
",1.3849,0.747992223027,2.6975725819522705
"Cc1noc2ncc(NC(=O)c3ccc(F)c(Br)c3)cc12
",3.68512,0.744607330352,2.308431364891101
"Cc1nn2c(nnc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1
",2.79032,0.473628153427,2.624031395910089
"C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
",3.5912,0.624806024005,4.145305900870058
"Cc1ccc(-c2csc3[nH]c(=S)n(C[C@H]4CCCO4)c(=O)c23)cc1
",4.27501,0.682158957079,2.9576830321000127
"Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
",2.50692,0.852880490006,2.3774958343768127
"COc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1
",1.878,0.7188046484399999,2.750458270766302
"Nc1c(F)ccc([N-]S(=O)(=O)CC2CC2)c1F
",2.292,0.846334212476,3.7389096587636335
"C[C@H]1[C@@H](C)N(C(=O)CSCc2ccc(Cl)cc2)CC[S@@]1=O
",2.9411,0.833915856382,3.6841998948968815
"Cc1sc(Br)cc1S(=O)(=O)NCC(C1CC1)C1CC1
",3.53352,0.8198087033239999,2.7530634231625264
"CCc1cccc(NC(=O)C(=O)N(C)Cc2ncnn2C)c1
",0.9746,0.8658056862569999,2.407714782155232
"CC(=O)Nc1cccc(-n2nnnc2SCCOc2cccc(C)c2)c1
",3.10022,0.502598587676,2.1479396433098152
"CC(C)Cc1nnc(NC(=O)c2cn(C)nc2C(C)(C)C)s1
",3.0199,0.92908830645,2.6046566036013594
"C[C@@H](COc1ccccc1)OC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1
",3.611,0.707606300032,2.8687223036908858
"COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c(OC)c1
",4.3133,0.5647798107909999,2.515794044084526
"CCOC(=O)c1nc(-c2cc([N+](=O)[O-])ccc2OC)n[n-]1
",1.1943,0.463191774048,3.217117095233231
"Cc1ccc(C)c(NS(=O)(=O)c2cc3c(cc2Br)OCCO3)c1
",3.63794,0.83533347904,2.1932443402815256
"NC(=O)c1nc(-c2cc(Br)ccc2F)nc2c1[nH]c(=O)n2-c1ccc(F)cc1
",2.9154,0.500557367024,2.5136619825324846
"C[N+]1(/N=C(\[S-])NN)CCOCC1
",-1.2556,0.14283635434699998,4.79399890406518
"C[C@@H]1Cc2c(ccc(F)c2F)[C@@H]1Br
",3.593,0.598986849459,3.732892915884402
"CNS(=O)(=O)c1cccc(CNC(=O)c2cc(C)n(C3CC3)c2C)c1
",2.27794,0.82986554403,2.1940010099323004
"CC(=O)Nc1c(C)nn([C@H](C)C(=O)[O-])c1C
",-0.23076,0.793521784403,3.3080849421401113
"CCS(=O)(=O)c1ccc(NC(=O)NC2(C)Cc3ccccc3C2)cc1
",3.1592,0.8691457703929999,2.3972626647480717
"Cc1cscc1C[NH2+]CC[C@@H]1CSCCN1
",1.21502,0.785943229904,4.724927160015644
"CC(C)[C@H](CNC(=O)c1ccc2c(c1)CCC(=O)N2C)Nc1ccccc1
",3.4621,0.806326664763,2.68596992344564
"COc1cc(CNC(=O)Nc2cccc(Br)c2)ccc1OCCO
",3.1505,0.6638919237740001,1.890506559646127
"CC(=O)c1cn(CCC(=O)N[C@@H]2CCC[NH+](C)C2)c2ccccc12
",1.0273,0.816791165036,3.892724450796429
"CN(C(=O)[C@]1(C)Oc2ccccc2NC1=O)C1CCCCC1
",2.5673,0.852343537082,2.9430820112326668
"CC(C)C[NH+](C)CCC(=O)[O-]
",-1.7029,0.551102703527,5.473308901722083
"Cc1ccc(NC(=O)Nc2cc(Br)c(=O)n(C)c2)cc1
",3.10022,0.874036495836,2.0689499212655638
"C[C@H](NC(=O)/C=C1/Sc2ccccc2NC1=O)c1ccccc1
",3.4921,0.830852699357,2.700114172564522
"COC(=O)[C@H](C)CNC(=O)Nc1cccc(SC(F)F)c1
",2.9319,0.619409886422,2.7030754362907987
"COc1cccc(NC(=O)N2CCC(S(=O)(=O)c3ccc(-c4ccco4)cc3)CC2)c1
",4.4254,0.606997490497,2.282322718295569
"CC[NH+](CC)[C@@](C)(CC)[C@@H](C)O
",0.4606,0.634618662265,5.133974067942754
"O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1N1CCCC1=O
",4.4979,0.649076837484,1.9212457360008628
"CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)N2CCOCC2)cc1
",2.9617,0.6326186768850001,3.300949437146894
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)C[C@@H](C)O1
",2.3798,0.651204256763,3.1540444578251434
"C/C(=N/NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1
",2.514,0.50278043469,1.928464506701644
"C[C@@H](C(=O)N(C)CC(=O)Nc1ccc([S@@](C)=O)cc1)n1cccn1
",1.2786,0.861996810009,3.233451744091369
"CCC(CC)N(C)c1ncnc2c1cnn2CC(=O)OC
",1.6241,0.759552280514,2.7511224002730192
"CN(CCS(C)(=O)=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
",2.3528,0.855253860186,2.327317689170563
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Cc2ccc(Cl)cc2)cc1
",3.94062,0.6929107630050001,2.504387504635705
"CCC[NH+]1CCC(N(C)C(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1
",0.7917,0.7842952003110001,4.041023115597617
"O=C(CCC1CCCCC1)NNC(=O)[C@@H](O)c1ccccc1
",2.2279,0.731800227915,2.494138516018204
"CC(=O)Nc1cc(C(=O)NCCCO)nn1-c1ccccc1
",0.9429,0.702164263263,2.0797796847301804
"CCOc1ccccc1CNC(=O)N1CCCC[C@H]1C
",3.1693,0.904399628988,2.327918461452498
"CCc1ccsc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C
",3.2494,0.820926395533,2.5507745508207087
"O=C(N[C@H]1CCCc2ccc(F)cc21)c1ccc(Cl)nc1Cl
",4.3349,0.7929699418080001,2.7117708449795628
"O=C(Nc1ccc2c(c1)OCCO2)c1ccco1
",2.3031,0.8828631323939999,1.892887704656646
"CCC1(CNC(=O)C(=O)Nc2cc(F)ccc2N2CCCCC2)CC1
",3.0609,0.7955335252060001,2.3591600273854354
"NC(=O)CN1c2ccccc2C(=O)N[C@H]1c1cc(Cl)cc([N+](=O)[O-])c1[O-]
",1.0557,0.612109907743,3.4708309352475912
"CCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4F)cc3)nc2s1
",3.6838,0.496385659788,2.274344515743556
"C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)cn23)n(C)c1=O
",2.03172,0.5110919023889999,2.6823362159913344
"CC(C)(C)C(=O)N1CCC[NH+](C[C@H](O)COCc2ccccc2Cl)CC1
",1.3808,0.7882647755869999,4.119180072921655
"Cn1c(CC(=O)NNC(=O)c2ccc3c(c2)CCCC3)nc2ccccc21
",2.4558,0.702586771761,2.1965230032581395
"C[C@@H](C(=O)NCc1cccs1)N1CCn2c(nn(C)c2=O)C1
",0.1638,0.893224177005,3.1638455348058674
"CC(=O)Nc1ccc(C(=O)N[C@@H](C)[C@H](C)N2CCOCC2)cc1
",1.484,0.870829926612,2.800271846816445
"Cc1cc(OC(F)F)c(C(=O)N2CCSC2)s1
",2.80442,0.8463931027330001,2.8532040613822907
"Cc1cccc([C@H]2CCCN2C(=O)NCc2ccsc2)c1
",4.1032199999999985,0.8747999076369999,2.5808546358660305
"O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1
",3.9723,0.857406269611,1.8463556546687518
"CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
",3.62064,0.194507065124,2.899028529726253
"COc1ccc2c(c1)C[C@@H](C(=O)N1CC[S@@](=O)C(C)(C)C1)CO2
",1.6158,0.829924464295,3.690467039124136
"O=C([O-])[C@H]1C=C[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1
",-0.4056,0.7917859467649999,3.875505123055744
"CC(=O)NCC1CCN(C(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1
",2.5995,0.8094867593449999,3.259353308310984
"CCOC(=O)/C=C/C(=O)N[C@H](C)c1ccccc1
",1.9831,0.6425011378159999,2.3131144969112736
"Clc1ccc(COc2ccc(CNn3cnnc3)cc2)cc1
",3.2542,0.7462306544439999,2.1888790968317267
"CCc1nn(C)cc1CNC[C@@H](c1ccc(C)o1)N1CCOCC1
",2.0470200000000003,0.8447670124500001,3.170363968554861
"NC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
",3.9408,0.520374773572,2.150522635434696
"O=C(NC[C@H]1Cc2cccc(-c3cncnc3)c2O1)C1(c2ccc(Cl)cc2)CC1
",3.9485,0.673917531754,3.046149311121903
"Cc1cc(C(F)F)n2ncc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)c2n1
",5.00892,0.5487782985199999,2.5963647394987177
"COc1c(F)cc(NC(=O)CCc2cnn(-c3ccccc3)c2)cc1F
",3.7304,0.7104378006380001,2.168913273247444
"O=C1Cc2ccc(Cl)cc2N1CC1(CS)CCCCC1
",4.1094,0.801769452571,2.8394680221120847
"CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
",3.3107,0.859336961849,2.050612894487756
"CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1ccc(C)cc1C
",3.22588,0.797878647121,2.24051862129771
"C[NH+]1CCN(CCCNC(=O)C(=O)c2ccc(Br)cc2)CC1
",-0.0316,0.433143378629,3.2412709998666585
"C[C@H](NC(=O)N[C@H](c1ccccc1)c1nccn1C)c1nccs1
",3.0264,0.740966409916,3.074592668384467
"COc1ccc(-c2noc([C@H]3CCO[C@H]3C)n2)cc1OC
",2.6462,0.8590284503419999,3.1039538192747784
"Cc1cc(C)nc([C@H](C#N)C(=O)c2cc(C)sc2C)n1
",3.26186,0.79840139162,3.2028470714390016
"CC[NH+]1CCN(c2ccc(NC(=O)C3C[C@H](C)O[C@@H](C)C3)c(C)c2)CC1
",1.86192,0.867185632491,4.1315434290860376
"COc1cccc(CN2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)c1
",3.5556,0.6750835966419999,2.7066286268390574
"CC1(C)CCCC[C@H]1[NH+]1CCCC[C@@H]1CC[NH3+]
",1.0246,0.7486261160340001,5.578156377525428
"CCCCC(=O)Nc1cc(NC(=O)[C@H]2N=C(C)C=C2C)ccc1OC
",3.5518,0.775388942318,3.010494106427105
"CO[C@H]1CCC[C@@H](OC(=O)c2cnc3ccc(C)cn23)C1
",2.75712,0.810461742968,3.3143161269670878
"CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
",2.5072,0.645381694679,2.526921275742648
"CN(C)C(=O)C[C@H](C[NH3+])N1CCOCC1(C)C
",-0.8140000000000001,0.735897197547,4.0214434989137615
"C=CCOc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1
",1.3842,0.365462899974,3.1490491949254014
"C[C@H](Nc1cccc(CN2CCCCC2=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
",3.5464,0.537046763322,2.60710739206535
"CN(CCc1cccs1)C(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
",2.7098,0.827952947674,2.8480464850454186
"CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2cnn(CC)c2)C1
",2.06,0.8195772847280001,3.053282183354905
"C[C@H](CNC(=O)c1ccn(C2CCCC2)n1)c1nc(-c2ccccc2)no1
",3.5817,0.703665578709,2.9013336091936037
"CCOC(=O)[C@@H]([NH3+])[C@@H](O)c1ccc(S(C)(=O)=O)cc1
",-0.7029,0.726947066276,3.4196602192902033
"Cc1ccc2c(CN3c4ccccc4[C@@H](C(N)=O)C[C@@H]3C)cc(=O)oc2c1
",3.46912,0.708276759045,3.196476444081439
"Cc1cccc(NC(=O)CC2(n3cccc3)CCCCC2)n1
",3.87972,0.9004596845899999,2.774682972571373
"CN(C(=O)c1sccc1N)C1CCC(C)(C)CC1
",3.3711,0.8746595711740001,2.680032380466013
"Cc1nc([C@H](C#N)NC(=O)OC(C)(C)C)cs1
",2.5409,0.876846362014,3.2031696527599145
"COC(=O)c1ccc(OC(=O)c2ccn(-c3cccc(Cl)c3)n2)cc1
",3.5315,0.515681354555,2.0387389934897535
"CCN(C(=O)c1n[nH]c(C)n1)[C@@H]1CCC[NH2+]C1
",-0.69898,0.7628560848739999,4.471313883529144
"C[C@H]1CCC[NH+](Cc2ccc(CNC(=O)NNC(=O)C(C)(C)C)cc2)C1
",1.3779,0.61837549574,4.1120166113831935
"CC[C@H](O)c1ccc(O[C@@H]2CCOC3(CCCC3)C2)cc1
",4.0006,0.8784316399500001,3.6948979368523975
"C[C@H](SCCOc1ccccc1F)C(=O)N(C)c1ccccc1
",3.9892,0.692536977264,2.556147932650589
"CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)C(=O)Nc2cncc(C)c2)c1
",2.62952,0.680279777693,2.6159151866035355
"N#CCOc1ccccc1N1CCCCC1=O
",2.10588,0.8018281622650001,2.0738059852942463
"CO[C@H](C)[C@@H](O)Cc1ccn(C(C)C)n1
",1.4023,0.810663600628,3.468272163800373
"CCOC(=O)N1CCC[C@H](C(=O)Nc2c(C)cccc2CC)C1
",3.3644199999999995,0.9081946515,2.4419563054316527
"CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O
",3.38,0.646569686392,2.523304197205892
"CC[NH+]1CCC[C@@H]1CNC(=O)N1CCC[C@H]([NH+](C)C)C1
",-1.6279,0.604691075998,5.642397211955428
"COCc1ccc([S@@](=O)[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1
",3.28482,0.807912880397,2.9595702978955067
"O=C(c1ccc2ccccc2c1)N1CCC(c2nc3ccccc3o2)CC1
",5.0008,0.486442131514,2.0444036541457145
"COc1ccc(NS(=O)(=O)c2cn(C)nc2C)c(OC)c1
",1.54652,0.913961694112,2.1099011103107124
"NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
",3.3067,0.391599071604,2.5872150610826736
"C[C@H]1CCCN(C(=O)CS[C@@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)C1
",-1.9707,0.719293947106,4.623257665428624
"COC(=O)Cn1nc(C)c(CNc2ncnc3sccc23)c1C
",2.28974,0.723751342268,2.5398914889501647
"COc1ccc(F)c(NC(=O)c2ccccc2CSc2ncn[nH]2)c1
",3.497,0.644674333169,2.197928159253566
"O=C(N(CCc1cccs1)Cc1ccoc1)C12CC3CC(CC(C3)C1)C2
",5.1288,0.679448674613,3.862876468494352
"OCCOc1ccc(NCc2ccc(F)cc2F)c(C(F)(F)F)c1
",3.9668,0.750493957446,2.1710572795144945
"O=C(CNC(=O)c1cccc(Br)c1)NCC1(c2ccccc2)CCCC1
",3.8071,0.73113330235,2.11910825869443
"C[C@@H]1Cc2ccccc2N1C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1
",4.7336,0.610547331958,3.494323338451686
"CC(C)(C)c1ccc(=O)n(CCCOc2ccc(F)cc2)n1
",3.149,0.786158896928,2.0705041894692275
"Cc1nnc(-c2ccc(NC(=O)NCc3ccnc(OC(C)(C)C)c3)cc2)o1
",3.93902,0.670464196889,2.4021450324912905
"CN(Cc1[nH+]ccn1C)c1cccc(F)c1C(N)=[NH2+]
",-0.9209,0.579844264642,4.233936517489013
"COc1cc(-n2nnc(C(=O)Nc3ccc(C)cc3)c2N)ccc1Cl
",3.07222,0.738831808103,2.106790137275544
"Cc1ccccc1CNC(=O)N1CCSC(C)(C)C1
",3.03202,0.891625044369,2.4594890015796693
"Cn1cc(N2CC[C@H](NC(=O)CCSc3ccccn3)C2=O)cn1
",1.219,0.8060507460959999,3.064978684273925
"CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1
",4.4012,0.415878245595,2.2702465044551925
"Cc1nn(C)c(Cl)c1CSCC(=O)N(C)[C@@H]1CCCc2ccccc21
",4.15112,0.754776681851,3.017712768634463
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
",2.1807,0.437353344755,3.286179562858484
"CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2c(C(C)C)cccc2C(C)C)c1
",5.542000000000002,0.635984865907,2.515013648141995
"CC[C@H](C)[NH+](C)CC(=O)N1CCNCC1
",-1.2686,0.646328811395,4.411478495882925
"Cc1oc2cc3oc(=O)c(CCC(=O)N4CCc5ccccc5C4)c(C)c3cc2c1C
",4.98196,0.424151216526,2.553388493812188
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(OC(F)(F)F)c3)C2=O)cc1
",3.29932,0.71303038146,2.6609534638826897
"COc1cccc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)c1
",3.15762,0.809476224027,2.565871967739588
"COC(=O)C1=C(C(=O)OC)[C@@](O)(c2ccccc2)[C@@H](c2ccccc2)O1
",2.2458,0.850292344488,3.2986327863041627
"Cc1ccc(NC(=O)CC[NH2+][C@H](C)CC2CC2)c(Cl)c1
",2.72902,0.7941515641429999,3.455953132045062
"COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1
",1.4577,0.844048392993,2.8759306884611138
"CC[C@H](C)[C@@H](CO)c1ccccc1C
",3.11702,0.766708819968,2.874494630688593
"O=C(c1cc2n(n1)CCN(Cc1coc3ccccc3c1=O)C2)N1CCCC1
",2.2413,0.7006895515610001,2.575583904887804
"CCOCCCc1cnc(C[NH2+]C)o1
",0.3369,0.658699919256,3.659950585692137
"Cc1ccsc1CN(C)S(=O)(=O)c1cccc(F)c1
",3.01632,0.8607048243369999,2.1460749790274765
"CC[C@@H]1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1
",3.0634,0.859403500648,2.5371829184907297
"CCC(CC)[C@@H](C(=O)OC)C(=O)C(C)C
",2.4369,0.503458110031,3.114147930613964
"CCc1nsc(N2CCC(CC(N)=O)CC2)n1
",1.1923,0.886561801564,2.5620002356867104
"CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)C2[C@H]3CCCC[C@@H]23)c1
",4.1951,0.851297430869,3.182767617157406
"CC[NH2+][C@@H]1CCCC[C@H]1SC[C@@H](C)CO
",1.2425,0.731450293004,4.849023876027251
"COC(=O)[C@@H](C)[C@H](C)[NH2+]CC1CCCCC1
",1.3277,0.7293823335070001,4.048932100764368
"CCC(CC)[NH+](C)CCC(=O)NC(N)=O
",-0.7253,0.571928127267,4.411449207474754
"Cc1cc(C)cc(NC(=O)NCc2nnc(SCc3ccccc3)n2C)c1
",4.04594,0.609164341346,2.12586821958028
"Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccn3)ncn2)s1
",1.57754,0.6655090779789999,2.5855451785719588
"CCCNC(=O)NC(C)(C)c1ncc(C)s1
",2.39582,0.850448830334,2.747850800929728
"COc1ccc(NC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)cc1OC
",4.3317,0.517003002841,3.172559024059149
"CCn1nc(C(C)C)cc1C(=O)N1CCC[C@H](OCc2ccccn2)C1
",3.2428,0.784396246592,2.973247944998404
"CCCc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1
",3.0585,0.521614086465,2.447070609934009
"C=CC(=O)OCC(C)(C)C[NH+](C)C
",-0.1137,0.494317648276,4.13337541434449
"Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cc1S(C)(=O)=O
",3.20792,0.909687645067,2.130927478546232
"COc1ccc(C[NH+]2CCNC(=O)CC2)cc1OCC(C)C
",0.6348,0.825477593028,3.8736574454758426
"COc1cccc(Nc2nnc(S[C@H]3Cc4ccccc4[C@H]3O)s2)c1
",4.0407,0.6799350869140001,3.1854343011941726
"CCc1ccc([C@@H](C)NC(=O)[C@H](C)[NH+]2CCc3n[nH]cc3C2)cc1
",1.179,0.781732104931,4.5422767286341665
"CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@H]1CC=CCC1
",2.3446,0.749419663527,3.6716466853478105
"CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
",2.9467,0.641388386094,2.8522809270848115
"CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)s1
",3.2927,0.642890607571,2.077136690582959
"Cc1ccc(=O)n(CC(=O)NCc2cccs2)n1
",0.92962,0.90542263956,2.108552077575625
"COc1ccc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cc1
",4.6041,0.461271390146,2.8884280536858284
"CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](C)[C@@H](O)C1
",2.1551,0.831526688045,3.2612182225048585
"[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1
",-1.7805,0.640008074608,3.9243960859900486
"O=[N+]([O-])c1ccc([C@@H]2OC[NH+]3COC[C@@H]23)cc1
",-0.1352,0.5923670770889999,4.7686840266620045
"Cc1c(C[NH2+]C[C@@H]2CCCO2)c(C(=O)[O-])c(C)n1Cc1ccc(F)cc1
",0.8982399999999999,0.809573140152,3.8631810324588884
"N#Cc1cc(Oc2ccc3ccc(=O)oc3c2)nc2ccc(Cl)cc12
",4.6585800000000015,0.4705150119030001,2.4514781592535666
"O=C(NC1CCCCC1)C1CCN(C2=NC=NC3=NC=N[C@H]32)CC1
",1.3967,0.839737086525,3.633208897661273
"COc1ccccc1N1C[C@H](C(=O)Nc2cccc(Cl)c2C)CC1=O
",3.64862,0.883183648801,2.363764856546549
"COc1ccc(Cl)cc1N(CC(=O)NN=C1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1
",3.05012,0.61033936183,2.520622589414087
"CC(C)(C)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1
",3.8872,0.8615540166269999,3.0607846460503514
"COCCNC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
",1.09372,0.757937609634,2.47430212060398
"Cc1noc(CCCC(=O)N2CCN(Cc3ccncc3)CC2)n1
",1.44012,0.806251523068,2.2243231336603486
"Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1
",4.91452,0.452700007686,2.354953489751765
"COCCn1c(C(=O)Nc2cccc(-c3ncon3)c2)cc2ccccc21
",3.59,0.552645835883,2.4296815606695685
"C[C@H](CC(=O)[O-])NC(=O)CS[C@H]1CCS(=O)(=O)C1
",-1.4486,0.680270520859,3.873032355603756
"N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@H]1c1ccc(F)cc1
",2.90618,0.5402372082010001,3.670950082474418
"CCn1ncc(C[NH+](Cc2ccc(F)cc2)C[C@H]2CCCO2)c1C
",2.11462,0.8453172950200001,4.047666246979785
"O=C(Cc1cccs1)N[C@@H](c1ccc(Cl)cc1)C1CC1
",4.2115,0.8455546722689999,2.4913200808856946
"COc1cc2c(cc1OC)CC([NH3+])C2
",0.4129,0.756916435957,2.917945674449534
"O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.7647,0.588093943769,1.969010704466701
"CC(C)[C@@H](C)N(C(=O)N[C@@H](C)c1ccc(N2CCCC2=O)cc1)C1CC1
",4.0929,0.802303503245,3.158958594048416
"Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc(F)c(F)c2)n1
",2.97972,0.557712935549,3.0748198798159434
"CCNC(=O)N(CC1CCC1)[C@@H](C)c1ccccc1
",3.5792,0.840777879236,2.5339000550824817
"Cc1nc(-c2cccc(C(=O)N3C[C@@H]4[C@H](C3)C[NH+]3CCCC[C@H]43)c2)n[nH]1
",0.91932,0.857297003657,4.618055163483573
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)c1cc(C2CC2)[nH]n1
",4.2047,0.8566684155840001,3.282938433354905
"Cc1csc(NC2=NC(=O)CS2)n1
",1.49282,0.7750870291249999,2.8616098123788887
"O=c1ccc2cc(S(=O)(=O)NCCc3ccc(N4CCCCC4)cc3)ccc2o1
",3.3043,0.617624492852,2.1607072292135343
"CC1CC[NH+](C2[C@@H]3C[NH2+]C[C@H]23)CC1
",-1.5072,0.521239257575,6.697322410066168
"C[C@@H](c1nc(-c2cccnc2Oc2ccccc2)no1)[NH+]1CCSCC1
",2.6166,0.743560133045,3.8783611318115914
"CCSCCn1cnc2sc(C)cc2c1=O
",2.51952,0.785255822779,2.637766936886793
"O=C([O-])C12C[C@@H]3C[C@H](C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
",0.8367,0.615637372249,5.4636051448255225
"COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc1
",3.1860000000000004,0.6225016621689999,3.505308241252268
"COc1ccc(O[C@H](C)CNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1
",3.9474,0.80820676032,3.2140741004233866
"Cc1ccc(Cn2cccc2C(=O)C(=O)Nc2cc(C)cc(C)c2)cc1
",4.28306,0.530877381394,2.1543553061127643
"C#CCNC(=O)c1ccccc1NC(=O)[C@H]1SCCc2ccccc21
",3.0187,0.824626455722,3.001602384019078
"COC(=O)[C@H](C)NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
",2.6297,0.472245073776,2.3870379191361337
"O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/CCC[NH+]1CCOCC1
",0.46389,0.386218458163,3.9226566311686906
"CNC(=O)c1cccc(NC(=O)COc2cccc3c2CCC3=O)c1
",2.1926,0.8777676549719999,2.0419938147248544
"Cc1ccc(CC(=O)N2CCC[C@H](C(=O)NCC(F)(F)F)C2)s1
",2.51612,0.907697962706,2.802908777959127
"CCc1nnc(CN(C)[C@H](C)c2ccco2)o1
",2.418,0.796220669379,3.0427196527599154
"CC(=O)[C@@](C)(Cl)Cc1ccc(Cl)cc1
",3.469,0.711889338403,2.7543370869649277
"COc1ccc(CN(C)C(=O)NCc2ccc(C)s2)cc1O
",3.11232,0.878176172481,2.2058197001880178
"Cc1nonc1C(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(C)C(=O)CC2
",1.36274,0.808365249645,3.4793884086443465
"Cc1nn(C)cc1CNC(=O)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
",2.46492,0.514796634482,2.46246750029956
"COc1ccc(Cl)cc1COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
",4.8593199999999985,0.572703561025,2.0116975154513685
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",3.58394,0.85008064822,3.147553852601669
"Cc1cc(CNC(=O)Nc2cc(-c3ccccc3)on2)no1
",2.95972,0.764702628979,2.227632251417526
"C[C@@H](NC(=O)[C@@H](C)S(=O)(=O)c1nccn1C)c1ccccc1
",1.4597,0.912816709478,3.1030104791062896
"COCCn1c(SCc2cccc(F)c2)nc2c(c1=O)SCC2
",2.9693,0.5849599828750001,2.5388362764703363
"C[C@](C#N)(NC(=O)CN1CCN(c2cccc(Cl)c2)CC1)C1CC1
",2.27048,0.889960124956,2.6837096981011115
"Cn1c(C(=O)NCCNc2ncccn2)cc(Cl)c1Cl
",1.9638,0.8323105373180001,2.435188872314514
"COCCCn1c(C)cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc12
",1.68172,0.466299387152,2.59942218647849
"CCCCO[C@@H](C)C(=O)N(C)C1CCS(=O)(=O)CC1
",1.2272,0.6987402917929999,2.949685046118084
"CC(C)[C@@H]([NH2+][C@@H](C)CS(C)(=O)=O)c1cccnc1
",0.7752,0.844966516744,4.1515823556037565
"Cc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1C
",2.85924,0.889662137417,2.6812979449984042
"COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Cl)cc3n2)cc1Cl
",4.9882,0.490593503333,2.1010617754318943
"CC1(C)CN(c2nc(C(F)F)nc3ccccc23)CC[S@@]1=O
",2.9147,0.844317722323,3.609128067450378
"CS[C@H]1CC[C@@H](NC(=O)[C@@H]2CSCN2C(=O)CC(C)(C)C)C1
",2.7244,0.8476635330050001,3.8575710374870127
"O[C@@H](C[NH2+]Cc1cccc(Br)c1)COc1ccccc1
",1.9524,0.8158695451639999,3.269113826522997
"COc1ccccc1CNC(=O)CS(=O)(=O)c1cccc[n+]1[O-]
",0.4187,0.621641534321,2.4615741479738347
"COc1ccc(F)c(NC(=O)c2c(C)c3ccccc3oc2=O)c1
",3.5014199999999995,0.730803376728,2.048191701808617
"Cc1ccc(N(C)C[C@@H]2N=NC3=C2CCCC3)nn1
",2.8837200000000003,0.829619102745,3.713941105352968
"COC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2cccc(C)c2)c1
",3.4960400000000003,0.8346976470090001,2.208051259524762
"COc1ccsc1S(=O)(=O)[N-]c1ncccc1-c1ccccc1
",4.2128,0.666632456295,3.069425087659148
"Cc1c(Oc2ccc3cn[nH]c3c2)nn2c(C(F)(F)F)nnc2c1C
",3.4285400000000004,0.5878050909579999,2.9475187087041164
"CCOC(=O)N[C@@H]1CCCN(C(=O)NC[C@H]2CC[NH+](C3CC3)C2)C1
",-0.0263,0.67792552885,4.4109968643807695
"Cc1nc([N+](=O)[O-])cn1CCC(=O)O[C@H](C)c1ccc(Cl)s1
",3.50912,0.444394690651,3.262728735798424
"CCC[NH+](CCC)[C@@H]1CCC[C@H]([NH2+]C)C1
",0.1957,0.64591594685,5.9588878231410325
"COc1ccc(Br)c([C@H]2CCc3nc(N)sc32)c1
",3.5745,0.8956371414409999,3.1302415738343505
"C[C@@H]1CCC[C@@H](OCC(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)C1
",2.3339,0.8196525352590001,4.456609374610244
"CCNC(=O)C1CC[NH+](C2CCC(C(C)C)CC2)CC1
",1.6322,0.813622594029,3.79239381736946
"C[NH+](C)Cc1ccc(CNC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1
",2.2514,0.74453289467,3.7561756490660745
"CCn1nc(C(C)C)cc1C(=O)NC[C@H](C)Oc1ccc(C)cc1
",3.53212,0.825489180167,2.7386610497345507
"FC(F)(Cl)Oc1ccccc1
",2.8545,0.628483817424,1.8710895670664591
"Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(C)c(F)c2)o1
",1.82384,0.754608446817,2.6857505362008847
"C[C@@H](CO)[C@@H](C)NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
",1.8817,0.733298504736,3.2914143948933665
"Cc1cnc2c(c1)nc([C@H](C)Cl)n2-c1cccc(C#N)c1
",3.9004,0.651749014028,2.9520116196435744
"Cc1ccc(NC(=O)C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cn1
",1.17542,0.8171508914710001,3.1097396433098154
"COc1cc(-c2nnc3sc(Cc4ccc(Cl)cc4)nn23)cc(OC)c1OC
",4.1228,0.452610643007,2.3739313908165087
"COC(=O)c1cccc(CCNc2cncc(-n3ccnc3C)n2)c1
",2.4119200000000003,0.695823963653,2.4271204669458726
"Cn1c(SCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nnc1C(F)(F)F
",3.0629,0.5103219876940001,2.4375697292135343
"CCOC(=O)c1nn(CC(C)C)c2c1CN(Cc1c[nH]c3ccccc13)CC2
",3.7554,0.642322377219,2.4821131215857406
"CC(=O)Nc1cccc(OC(=O)Cc2ccc(F)cc2F)c1
",3.0713,0.6891191206399999,1.9163942273002499
"Cc1cccc(OC[C@@H](O)CN2CC[NH+](C)CC2)c1C
",-0.12655999999999998,0.8132839994869999,3.753594415761345
"CCC[C@@H]1C[C@@H]1NC(=O)C(C)(C)c1ccccc1
",3.269,0.8331649749310001,3.0139033171422174
"Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)c1
",3.31734,0.4896407953800001,2.1947877550970194
"Nc1cc2c(cc1NC(=O)N1CCCCC1)OCCCO2
",2.4479,0.778862344041,2.2138559785658387
"CNC(=O)c1ccc(CN(C)C(=O)c2cc(OC)ccc2O)cc1
",2.0326,0.884356902774,1.8955544823116968
"O=C(CC1CCCCC1)N1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1
",4.009,0.7632971586849999,2.2716601390532105
"COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
",1.3804,0.570124384954,2.0867567886199136
"COc1cc(C(=O)N[C@H](c2ccccc2)c2cccnc2)cc(OC)c1OC
",3.6268,0.662348150652,2.4354602309666347
"CC[C@H](CSC)N(C)C(=O)[C@@H](C)N(C)c1nccn2cnnc12
",1.5490000000000002,0.771215085112,4.065140631157101
"C[NH2+]Cc1cccc(-c2nccs2)c1
",1.5033,0.816032423636,3.20386182396606
"CCCC(=O)NC[C@@H]1CCCN(c2nc3ccc(OC)cc3cc2C)C1
",3.68452,0.8351595815880001,2.6958832880337464
"CCC(CC)n1nccc1C(=O)O[C@@H](C)[C@H]1CCCO1
",2.9685,0.744437001815,3.691269675552729
"COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1
",0.9719,0.8560339648299999,2.52911430268756
"CN(C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1)[C@@H]1CCN(c2ccccc2F)C1=O
",0.638,0.8399364196539999,4.279610631302378
"Cc1ccccc1O[C@H](C)CNC(=O)c1cc(N2CCCC2=O)ccc1F
",3.45822,0.8290766380779999,2.6246187088707416
"O=C(Oc1ccccc1)c1ccccc1I
",3.5104,0.469101934506,1.628853157622579
"Cc1nc(C)c(CCC(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)c(=O)[nH]1
",2.6450400000000003,0.871316070322,3.246890936242502
"Cc1cc(C)c2c(c1)NC(=O)[C@@]2(O)CC(=O)c1cccs1
",2.7776400000000003,0.851690792024,3.114845099839592
"O=[S@@](Cc1csc(-c2ccc(F)cc2)n1)c1cccc(F)c1
",4.3961,0.6772749203210001,2.8041582962379827
"O=C(Cc1cn2c(nc1=O)SCC2)NCc1ccc(C(=O)Nc2ccccc2)cc1
",2.4602,0.597494056183,2.4101307966639207
"O=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(CCO)CC1
",1.8008,0.835950552393,2.149147337335757
"CC[C@H](C)CN(CC)[C@@H](C[NH3+])c1ccccc1F
",2.4767,0.794271977912,3.673432924677539
"O=[N+]([O-])c1ccc2nc(O[C@H]3CCC[NH2+]C3)cnc2c1
",0.6426,0.666887308968,3.920916744294882
"CC[C@H]1C[C@H](C)CC[C@@H]1[NH2+][C@@H]1CCN(c2cc(C)nn2C)C1=O
",1.61202,0.924551022333,4.8457213174390885
"CCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
",2.68462,0.8776591815639999,1.7755397729738327
"COC(=O)[C@H]1CN(Cc2ccc3ccccc3n2)C[C@@H](C)O1
",1.9971,0.815724713338,3.0892802593260704
"C/[NH+]=C(\NCC(C)(C)c1ccc(OC)cc1)N[C@H]1C[C@H]1C
",0.6268,0.560607582028,3.81752325247316
"CCCOc1ccc(CN2CCOC(C)(C)C2)cc1OC
",3.0948,0.796195279515,2.1257114170423392
"Cc1[nH+]c(NC[C@@H](C)C[C@H](C)O)ccc1I
",2.2326200000000003,0.8130072755050001,4.742096688502212
"CC[C@@H](C)N(C)C(=O)NCc1cc(OC)c(OC)cc1Br
",3.4062,0.830035593233,2.6558508122306477
"COc1ccccc1[C@@H](C)CC(=O)NC[C@H](C)c1cccc(C)c1
",4.41712,0.7832433452609999,2.724341223268908
"CNC(=O)CN(C)c1cc(C[NH3+])ccn1
",-0.9943,0.701868850866,3.193649441505605
"COc1ccc(CCC(=O)NCC2(O)CCSCC2)cc1F
",2.1412,0.843411919807,2.4991930842339034
"COc1cc(-c2nnc(SCc3cc(C)on3)o2)cc(OC)c1OC
",3.35112,0.574813541536,2.404361312016297
"CC[NH+](CC)[C@@H](C)CNC(=O)N1C[C@@H](C)c2ccccc21
",1.6329,0.8568314277869999,4.1872343232535565
"O=C(NCCc1cnn(-c2ccccc2)c1)[C@@H]1CC(=O)N(Cc2ccco2)C1
",2.1727,0.685508717256,2.7563329420360554
"C/C(=N\NC(=O)CNC(=O)c1cccs1)c1ccco1
",1.6113,0.65383138705,2.2881991962011554
"Cc1nc(CCC(F)(F)F)[nH]c(=O)c1CCC(=O)[O-]
",0.25572,0.8559496662530001,3.2306723281399035
"C[C@H]1CC[C@@H](N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1
",2.4597,0.845243047941,2.8706687218164437
"CC[C@@H](O)[C@@]1(C[NH3+])CCC[C@H](C)C1
",1.1957,0.691655494071,4.630679738001389
"COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1
",4.7871,0.615084034,3.2081894668294484
"Cc1ccc(CCC(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)o1
",3.23462,0.86177476456,2.550504307096002
"Cc1ccc(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1[N+](=O)[O-]
",2.68172,0.624879667399,2.552565874862644
"CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Br)cc1
",3.6624,0.696263020364,2.9210658404662078
"COc1ccc(-c2cc3c(N4CCC[C@@H](C(=O)[O-])C4)nccn3n2)cc1OC
",1.3798,0.666205656978,3.173261192505098
"COc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1
",0.92972,0.88486795457,2.4081602285926778
"Cc1cc(=N)n(/C(Nc2ccc(Cl)c(Cl)c2)=[NH+]/C(C)C)s1
",2.44949,0.5686853199040001,3.668552932173061
"CC(C)CC[C@@H](C)NC(=O)[C@@H]1CSCN1C(=O)c1ccoc1
",2.7356,0.869343155232,3.3459732155501736
"C[C@@H]1Cc2ccccc2N1CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
",3.6758,0.7049786231440001,2.8700272794949933
"O=C(Nc1ccc(Br)cn1)[C@H]1CCCc2ccccc21
",3.9027,0.8768310800810001,2.5450912801038985
"CCC[NH+]1Cc2cccc(NC(=O)[C@H](C)c3ccsc3)c2C1
",2.7988,0.8683899093459999,4.307884654930467
"CCn1cc(C(=O)N[C@@H](C)COc2ccccc2OC)cn1
",2.1089,0.8539155718770001,2.485138338776091
"O=S1(=O)CCc2[nH]c3cc(F)c(F)c(F)c3c2C1
",2.0561,0.751485902772,3.071174923637127
"CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Br)cc1Cl
",3.7995,0.684536020174,2.240133042204602
"CCc1onc(C)c1NC(=O)c1cc2cccc(F)c2o1
",3.68302,0.776010692349,2.5849625252561594
"CCCCc1cc(NC(=O)c2ccc(N3CCC(C)=N3)cc2)[nH]n1
",3.5906,0.830950865468,2.7851284561639313
"CCC[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@@H]1[NH3+]
",2.2406,0.91313659166,3.7276852516355214
"CC(C)c1nc(C[NH+]2CCC[C@H]2c2cccc3c2OCCO3)no1
",1.8842,0.933227825272,4.44247080503043
"Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(N4CCCC4)c(F)c3)o2)cc1
",4.95742,0.662464272863,2.6565692694437715
"C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1
",2.8732,0.764798355659,2.7773712904996373
"CC(C)(CNC(=O)NCc1ccc(OC2CCCC2)nc1)N1CCOCC1
",2.313,0.7649156815639999,2.5574780328439393
"O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NC12CC3CC(CC(C3)C1)C2
",3.8643,0.85021372995,3.8715611919900352
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1O)NCc1ccco1
",2.3382,0.7779958946,2.177616673706304
"C[C@H](Oc1ccccc1)C(=O)NCC#CCOc1cccc(Br)c1
",3.415,0.756362493178,2.661816811364225
"CCC[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CCO1
",2.3802,0.848623380634,3.086386685103156
"CC[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",3.824,0.64190246772,2.554926025552845
"CN(Cc1c(F)cccc1Cl)C(=O)COc1cccnc1[N+](=O)[O-]
",2.8197,0.5845685434210001,2.3159425941998077
"[NH3+][C@H](Cc1ccc(O)cc1)c1ncccn1
",0.7079,0.806857799341,3.2624789710168542
"C[C@H](CCn1cncn1)[NH2+]Cc1ccn(C2CCCC2)n1
",1.1319,0.8414875192550001,3.9889089742299415
"C[C@@H]1CC([NH+]2CCC(N3CCNC3=O)CC2)C[C@@H](C)C1
",0.8836,0.78596882185,4.767358180468865
"CCO[C@H]1C[C@@H](NC(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1(C)C
",2.2751,0.7747207083679999,3.5069865635357216
"CCC([NH3+])(CC)CN1CCN(c2ccccc2)CC1
",1.6093,0.882213351004,2.6950668922424668
"COc1ccc(OC)c(NC(=O)Cc2csc(-c3cccc(F)c3)n2)c1
",4.1476,0.679014548907,1.9935423792765492
"CC(C)[NH+](C)CCNCc1cnc(-c2cccs2)s1
",1.8843,0.7689451518070001,3.966980219572081
"CCc1nc(Cl)c(C)c(N2CC[C@H](COC)C2)n1
",2.47352,0.7868074278730001,3.0020658815266588
"Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2
",2.938,0.7924974117810001,3.1643164860273667
"Cc1ccccc1[C@H](C)NC(=O)NCc1cccc(Cn2ccnc2C)c1
",4.10864,0.667092700421,2.5725381236664706
"CN1C(=O)[C@H](Cc2ccccc2)Sc2ccc(N)cc21
",2.9486,0.854483267345,2.6304763561893387
"C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1
",5.6146,0.458869044434,2.7632436939862584
"COC[C@@](C)(O)CNC(=O)C(=O)NCC(C)C
",-0.7278,0.5633699416269999,2.9173186038088663
"O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCC[C@H]([NH+]2CCCC2)C1
",-0.7262,0.748963106187,4.582159380205192
"COc1ccc2c(c1)N(C(=O)C[C@H](C)c1cccc(F)c1)CCO2
",3.7535,0.8323047261750001,2.6572238839591518
"C[C@@H]([NH2+]CC1(CCO)CCCCC1)c1cccnc1
",2.0389,0.8288233055449999,3.83404767877954
"Cn1c(Cl)cnc1CSc1cc(Br)ccc1N
",3.7105,0.668805525196,2.6950839304493943
"COc1cccc(CSCc2csc(-c3ccco3)n2)c1
",4.8451,0.622714216416,2.2354530497125658
"Cn1c(Nc2ccc(F)c(Cl)c2)cc(=O)n(C)c1=O
",1.6201,0.918987595595,2.277396454836733
"CC[C@@H](CCO)C[NH2+][C@H]1C[C@H](C)c2c(C)ccc(O)c21
",2.22092,0.749083853372,4.576782916251133
"CS(=O)(=O)N1C[C@H](C(N)=O)Oc2ccccc21
",-0.3011,0.813759080564,2.7261007564388446
"Cc1ccc(NC(=O)CNc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(Br)c1
",4.0575199999999985,0.680604677358,2.8751798212185333
"CCc1n[nH]c(=S)n1CCNC(=O)c1ccncc1F
",1.46719,0.827184443923,2.5350913448419874
"Cc1cnn(CCCCC[NH+]2CCN(c3ccc(O)cc3)CC2)c1
",1.47252,0.763909741075,3.456266869924084
"CCOc1ccc(-c2noc(-c3nnn(-c4cccc(Cl)c4)c3N)n2)cc1
",3.6186,0.54712771314,2.3200200446782566
"C[C@@H](NC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1)c1ccsc1
",1.7495,0.798418167976,4.742966281816916
"CCc1ccc(CC(=O)C(C)(C)OC)s1
",2.8471,0.7658593963529999,2.736134272650069
"COC(=O)[C@@H](C)CNC(=O)Nc1ccc(C)cc1C
",2.23404,0.8214729183220001,2.340997263312655
"COc1cc(C)ccc1NCc1ccn(-c2ccccc2)n1
",3.80142,0.753750147408,1.9614875398790639
"COCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N(C)Cc2cnccn2)[C@H]3C1=O
",-0.1366,0.679269490752,5.127156632173215
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC1(C(N)=O)CCCC1
",2.78552,0.8863226314120001,2.3935230450922003
"O=C(OCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
",3.0033,0.7442818241179999,1.9766977971559656
"O=C(Cc1cccc(F)c1)NCC(=O)N1CCCCC[C@@H]1c1ccncc1
",3.0233,0.8716502618690001,2.591678736899393
"O=C(NCc1ccccc1)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)[C@@H]1C=C(c2ccccc2O)N=N1
",4.3122,0.55630825921,4.26605156992607
"C[NH2+]Cc1cc(Cl)cc(Cl)c1O[C@@H](C)[C@H](C)O
",1.8347,0.869321267633,4.172809857606242
"CC(C)[C@@H](CO)Nc1ccc(N)cc1Br
",2.4601,0.7380607526590001,2.777385420492505
"CCOc1c(Br)cc(Br)cc1/C=C/C[NH2+]C
",2.8167,0.8628138988740001,3.486257915907772
"CC(C)(C)C(=O)N1CCN(C(=O)[C@H]2CCC[NH+]2Cc2ccccc2)CC1
",0.9508,0.887276183422,3.9507657683905695
"C[C@H](CC(=O)N1CCC(C(=O)[O-])CC1)N1C(=O)c2ccccc2C1=O
",0.0497,0.739626206576,3.02317236729667
"c1cnc2c(O[C@H]3CCC[NH2+]C3)cccc2c1
",1.3394,0.852966641134,3.682031191221453
"C[C@@H]1C[NH+](CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)S1
",-0.2745,0.7263339270360001,4.8898014500594345
"CC(=O)N[C@@H](C)c1nc2ccccc2n1CCOc1ccc(C)c(C)c1
",3.92924,0.70737965251,2.505800842785547
"C[C@H]([NH2+][C@H](C)C(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)OCCO2
",2.3876,0.8578301687090001,3.607703597684562
"COc1ccc(CC[NH2+][C@H](C)c2ccc(C)cc2)cc1S(N)(=O)=O
",1.51812,0.802039030617,3.328026784000285
"C=C(Cl)Cc1ccc(C#N)cc1
",2.85328,0.6767192840649999,2.2143891138553897
"CC(C)Cc1ccc([C@H](C)NC(=O)c2ccccc2)cc1
",4.3761,0.829016276832,1.9966457787048528
"Cn1nncc1C[NH+](CC1CCCCC1)C1CC1
",0.9427,0.855220138047,4.400313763183464
"CC(C)C[C@H](NC(N)=O)C(=O)N[C@@H](C(=O)[O-])C(C)C
",-1.0399,0.5752204133959999,3.31779279621328
"O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCc2ccccc2)nc1
",4.9648,0.638025218346,1.8758552325672917
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1
",0.1942,0.81952328535,3.884579662444001
"CC1CCC(O)(CNC(=O)N2CCC[C@@H](C)C2)CC1
",2.3691,0.808175888469,2.895219358420654
"Cc1cccn2c(=O)c(C(=O)N(C)[C@H](c3ccccc3)C(C)C)cnc12
",3.47222,0.708819922727,2.8633517911522515
"C[C@H]1CCC[C@@H]([NH+](C)CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C1
",0.9408,0.8322719013079999,4.0492172913414715
"COCc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1
",3.0437,0.881133192472,1.6061451934150457
"CCS(=O)(=O)CCSc1nnnn1-c1ccccc1OC
",1.1977,0.714324409191,2.3326198916186107
"CCn1ccnc(NCC[C@@H](O)C(C)C)c1=O
",1.0821,0.789685040733,2.966587378512424
"Cc1cccc(NC(=O)C(=O)NCCC(=O)Nc2ccccc2)c1Cl
",2.73192,0.71357916191,1.903222005407411
"CCn1cc([C@H]2OCC[C@@H]2C[NH2+]C/C(C)=C/c2ccccc2)cn1
",2.6475,0.8469230235430001,4.1890703654699895
"CCN(CC(N)=S)C(=O)OC(C)(C)C
",1.5295,0.736713350529,2.4373856406371917
"CCS(=O)(=O)CC[C@@H](CCl)c1cccc(Br)c1
",3.5963,0.723596515599,3.039177345067607
"C[NH2+]C1CCN(C(=O)C2(C)CCCC2)CC1
",0.7509,0.7520955896989999,3.5567792445791007
"Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1
",2.29664,0.765697362672,2.4091192178970307
"CCN(CC)c1ccc([C@@H]2C3=C([O-])CCCC3=NC3=NC(SC)=NC(=O)[C@@H]32)cc1
",3.1432,0.754691985307,4.382531874585223
"CCC(C)(C)[NH2+]Cc1cccc(OCc2ccccc2F)c1
",3.6567,0.80759906857,2.8054543745564846
"CCc1ccccc1NC(=O)CCc1cc(C(C)=O)c(C)o1
",3.92432,0.794724103447,2.0804620709320267
"CN(C)c1ccc(CN2CCC[C@H](CN3CCOCC3)C2)cc1
",2.2968,0.830661867624,2.502908056292732
"Cc1cc(F)ccc1CCNCc1cn2ccccc2[nH+]1
",2.53322,0.7159136664200001,3.3323777944548683
"Cc1ccccc1CC[NH+]1CCC[C@@H](C[NH3+])C1
",0.07432000000000001,0.759408422029,4.8172699517977655
"Cc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1=O
",4.05831,0.528392862358,2.627256454965908
"C[C@H](O)[C@H](C)[C@H](C(=O)[O-])c1ccccc1Br
",1.2995,0.917501632139,3.827134836967268
"CC[C@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1
",4.6593,0.691392328953,2.7076459554476493
"CC(C)(C)c1nc2cc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)ccc2o1
",3.8455,0.676720343946,2.8885191137290387
"Cc1cccnc1C[C@@H](N[C@H]1CCSc2ccccc21)C(F)(F)F
",4.6901199999999985,0.8257371423800001,3.4617405141448447
"CCc1ccc([C@@H]([NH2+]C)[C@H]2CN3CCC[C@@H]3CO2)cc1
",1.3465,0.908309188163,4.127354297972859
"CCOc1ccc(CN2CC[NH2+][C@H](C(=O)[O-])C2)c(OCC)c1C
",-0.71008,0.7491580690790001,3.973063997739346
"NC(=O)c1cc(OC2CCN(Cc3nccn3C(F)F)CC2)ccn1
",1.8155,0.86373501933,2.691505190672851
"N#Cc1c(F)ccc(NC(=O)Nc2ccc(Cl)cc2)c1F
",4.13388,0.842166262933,2.036923461280976
"CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2
",1.6817,0.749079205778,3.0209633296137897
"CC[C@@H]1CC[C@@](C[NH3+])([C@H](O)c2ccccc2)C1
",2.1584,0.8265311939290001,3.966296762140813
"[NH3+][C@@H](CO)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[O-]
",-0.0375,0.607156641954,4.178183714302578
"O=[N+]([O-])c1ccc(N[C@H]2C[C@H]3CCCc4cccc2c43)nc1
",3.9666,0.663256768334,3.3040962964139826
"COc1ccnc(NNC(=O)NC[C@H](c2ccccc2)[NH+](C)C)n1
",-0.0029,0.551470489216,3.6660831599772505
"CCN(CC)S(=O)(=O)c1cc(C(=O)/N=c2/sccn2C)n(C)c1
",1.1967,0.8174424267899999,2.845183445430408
"COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(C[NH+]2CCCCC2)cc1=O
",0.4708,0.702595481004,3.434211433268695
"O=C(NCCCc1cccc(F)c1)C(=O)Nc1cnc2ccccc2c1
",3.0614,0.541742311287,2.0169273356175057
"CC[C@@H](Cc1ccccc1)[NH2+]C[C@@H](O)c1c(F)cccc1F
",2.5829,0.808374199589,3.702276856277505
"O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2
",4.3265,0.280973594331,2.3493764770384007
"COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnn(C)c3)cc2)ncn1
",1.2718,0.658153274205,2.3235308201376164
"C[C@H]1CCCN(C(=O)C2CC[NH+](C[C@@H](O)c3ccc(F)cc3F)CC2)C1
",1.5516,0.856097789145,4.115445852689833
"Cc1nn(C)c2ncc(NC(=O)C(=O)NC3CCC(C)(C)CC3)cc12
",2.30022,0.820357724842,2.5724425405244684
"COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1
",4.77466,0.2931966567,2.444448000684627
"CC(C)Cn1ncc2cc(C(=O)N3CCOC[C@@H]3C(N)=O)cnc21
",0.4136,0.8927354804080001,3.111483521292844
"COC(=O)CCn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O
",1.62696,0.481934709771,2.6506691546894103
"Cc1cccc2c(=O)n(CCC(=O)N(C)[C@@H](C)Cc3ccsc3)cnc12
",3.24612,0.659424540421,2.9601216014789102
"Cn1ccnc1SCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1
",2.1534,0.771049766471,2.20968777463818
"CCCc1c(CCl)cnn1C
",2.1114,0.641587474735,2.6375849516818453
"CCOc1cc2c(cc1NC(=O)[C@@H](C)NC(=O)C(C)(C)C)O[C@H](C)C2
",2.898,0.850661412232,3.0613493225049013
"CCC(CC)(C(=O)c1cccc(Cl)c1Cl)[NH+]1CCCC1
",3.4136,0.8095621395039999,3.9101309002865423
"COc1ccc(-c2cc(C(=O)NCC(F)(F)F)c3ccccc3n2)cc1OC
",4.2111,0.6808825266130001,2.047598668923017
"CCCSc1nc(COc2ccc(Cl)cc2)n[nH]1
",3.5392,0.804647133031,2.4005228224416197
"COc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1
",4.291,0.7430269613510001,2.0399354743312994
"CCCC[C@@H]1NC(=O)N(Cc2noc(C3CC3)n2)C1=O
",1.5576,0.8049077268610001,3.043138371805301
"Cc1cc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)n1C1CC1
",3.1164400000000003,0.320364228916,2.491275476730596
"COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1
",0.6834,0.698196523308,2.1834799309020902
"C[C@@H](C(=O)[O-])[NH+]1CCN(C(=O)c2ccc(C[NH3+])o2)CC1
",-3.4994,0.6069394475509999,4.999429215961146
"C[NH+](Cc1ccsc1)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
",0.9701,0.624096241834,3.7968970892295117
"Cc1ccc2nc(COC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc(=O)n2c1
",3.34942,0.56986728874,2.6498728061366097
"Cc1cccc(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1
",3.56456,0.8180406080079999,2.44653321419862
"CC[C@H]1C[C@H](C)CC[C@@H]1[NH2+]CCCN1CCCC1=O
",1.7771,0.737141685111,4.446078162286312
"Cc1cc2c(cc1C)O[C@@H](C(=O)N(CC[NH+](C)C)Cc1ccco1)C2
",1.37324,0.871090596576,3.753408373030068
"CCC(C)(C)NC(=O)[C@@H](C)Oc1ccc(C[C@H](C)[NH3+])nc1
",1.3266,0.804799118653,3.6576969511429103
"COc1cc(C)ccc1NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.19072,0.7902844900370001,3.729146259593081
"CC[NH2+]CCc1c[nH]c2c(Cl)cccc12
",1.9471,0.747485591618,3.425160667998908
"COc1ccc(F)cc1NC(=O)C(=O)NCc1cc(Br)cs1
",2.9132,0.786562285826,2.1574444164553555
"CC[C@@H](c1ccccc1)[S@@](=O)Cc1ccc(C(F)(F)F)cc1
",5.1054,0.716743298113,3.109310668261396
"CCOC(=O)Nc1ccc(NC(=O)Nc2cc(C)on2)cc1
",3.19542,0.792095406611,1.9611963100403556
"O=[N+]([O-])c1c(-c2ccccc2)nc2ccccn12
",2.9095,0.505618152631,2.1869858401930973
"O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(CN2CCOC2=O)c1
",2.015,0.454667605784,2.990719479794011
"Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)[O-])c(C)c1
",2.6587400000000003,0.7443509912209999,2.380967897973834
"CCCCN(C)C(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)c1
",3.3081,0.674543233501,2.3227592486548723
"Cc1nc(CC(=O)N[C@H](c2ccccc2)c2nnc(N)s2)cs1
",2.33352,0.740958800838,2.8796799068302565
"COc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4cccc5ccccc45)CC3)c2c1
",1.5214,0.492217230251,3.786191860461697
"O=C(c1nccnc1C(=O)N1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1)N1CCCCC1
",2.2208,0.818902288186,4.370183783378813
"CC(C)CC[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1
",1.3681,0.891052725932,3.4965886393476806
"C[C@H]1CC[C@](C#N)([C@](C)(O)c2ccccc2F)C1
",3.3631800000000003,0.853923509694,3.9751349116296906
"CN(C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)c1ccc(F)cc1
",1.0424,0.859830920699,3.4025107939156305
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(NC(=O)C2CC2)cc1
",2.8447,0.811149081433,3.252800674718656
"Cc1cc(OC(=O)c2oc3c(c2C)/C(=N/NC(N)=[NH2+])CCC3)cc(C)c1Cl
",1.7812599999999998,0.244908269409,3.2473831343951947
"COc1cc(C)cc(C(=O)N2CCC[C@H]2CSC)c1O
",2.67682,0.923841290574,2.8592896355415647
"C[C@@H](C1CC1)[NH+](CC(=O)Nc1nccs1)C1CC1
",0.9274,0.816344585983,4.444620855603754
"O=C(Nc1ccc(Cl)cc1)c1coc(NC(=O)c2ccco2)n1
",3.4256,0.7472732790000001,2.185545367379428
"O=C([O-])c1ccc(-c2ccsc2)cc1O
",1.4842,0.839992493873,2.675417734188532
"OCc1ccc(C[NH+]2CCC[C@H]2CC2CCCCC2)o1
",2.2896,0.8685685196969999,4.460410153295324
"CCc1nnc(NC(=O)c2ccc(Oc3cccc(C)c3)cc2)s1
",4.45352,0.7133180079979999,1.929831466197376
"Cc1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1
",3.34754,0.6725441578460001,2.7876257785569063
"CCc1nnc(C2(c3ccc(Cl)cc3)CCOCC2)o1
",3.3819,0.853036525721,2.6423524001659744
"C/C=N/NC(=O)COc1ccccc1C
",1.4957200000000002,0.604938627196,2.0237880638588632
"Nc1cc(Cl)c(Cl)cc1NC[C@@H]1CCCC[C@H]1O
",3.5386,0.7283668197130001,3.0101122402191387
"N#Cc1ccc(CNc2cc[nH+]c3ccsc23)c(F)c1
",3.33828,0.7869273335760001,3.496242320590377
"N#Cc1ccccc1NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]
",1.16198,0.6309987103729999,3.0824698248730185
"CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2c(c1)OCCO2
",3.55552,0.637679395007,2.6265260271901845
"CCOC(=O)C1(C#N)CC(OC)(OC)C1
",0.8423799999999999,0.519100312298,3.1626159590406018
"CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)c1cccs1
",4.4996,0.735829911328,2.914482513322138
"COC(=O)c1cc(-c2ccc(F)cc2)nc2cc(-c3ccccc3)nn12
",3.989,0.507535790269,2.1156430279251985
"CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1
",0.5035,0.8456806965070001,2.44541969048662
"C[C@H](CC1CCCC1)C(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1
",3.7503,0.7900438262980001,2.606730098844558
"O=C(NCCc1nc2ccccc2s1)c1cc(C2CC2)[nH]n1
",2.8693,0.7549784989560001,2.345521434109834
"O=C(Nc1cc(N2CCOCC2)ncn1)c1ccsc1
",1.6269999999999998,0.938231141943,2.312516056147631
"Cn1cc(C[NH+]2CCN(CCC(N)=O)CC2)c(-c2cccc(Cl)c2)n1
",0.3164,0.795016329173,3.4937025904561647
"O=S(=O)(c1ccccc1)N1C[C@H]2c3ccccc3CC[NH+]2[C@H]1c1ccccc1
",2.572,0.7439961852,3.9356682831242704
"O=C(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1cccc(F)c1
",5.1084,0.651991262748,1.9740208740790437
"Cc1ccc([S@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
",2.89712,0.83221178695,3.5916204791062896
"Cc1cc(NC(=O)C(=O)N[C@@H](C)CCC2CCCC2)n(C)n1
",2.14212,0.8212885126780001,2.8709964154957746
"COc1cccc(C[C@H](C[NH3+])Cc2nc(C)cs2)c1
",2.1034200000000003,0.8823734982170001,3.2610109888028505
"C[C@H](CC(=O)Nc1c(F)cccc1Br)c1ccccc1
",4.7205,0.821865594929,2.3403323278492594
"CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1
",2.4499,0.8519936245399999,2.1730159802757143
"C[C@@H](c1nc([C@H]2CSCCO2)no1)N1CC[NH2+]CC1
",-0.1859,0.8574465836310001,4.931576450059434
"CCN(CCc1nccs1)C(=O)Nc1cncc2ccccc12
",3.7878,0.752568135037,2.464157224179344
"C[NH+](C)C[C@H]1CSCCCN1C(=O)C1CCN(S(C)(=O)=O)CC1
",-0.8634,0.738554140344,3.8304999867503353
"Clc1ncccc1OCc1coc(-c2cccs2)n1
",4.0305,0.656691689324,2.392728613854187
"O=C(NCc1noc(-c2ccco2)n1)c1ccc(OCC2CC2)nc1
",2.4434,0.7040303607549999,2.478473364733018
"CNC(=O)Cc1nc(C[NH2+][C@@H](c2ccccc2)C(C)C)cs1
",1.8923,0.823995681936,3.6409750633418474
"COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc1
",3.8828,0.469997403121,1.8844786839009835
"O=C(c1ccncc1C#CCCO)N1CCCOCC1
",0.6779999999999999,0.819836783182,2.500734893534675
"CCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccccc2OC)C1=O
",-0.4773,0.7782978726,4.3088091548989125
"COc1cc2c(cc1OC)-c1n[nH]c(=O)cc1C2
",1.3583,0.746874841526,2.4799167834579774
"CC[C@H](C(=O)NNC(=O)C[C@H](O)c1cccc(F)c1)c1ccccc1
",2.5904,0.703152166848,2.870136270184087
"COC(=O)C1(C(=O)N2CCCC[C@H]2CN2CCOCC2)CC1
",0.6529,0.5738265199889999,2.9749169988257176
"O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1N1CCCC1
",2.384,0.848691941644,1.98232284596655
"COC(=O)c1ccc(CNc2ccn(C)n2)[nH]1
",1.1469,0.788125241623,2.7232011972251726
"CCOC(=O)/C(C#N)=C\c1cccc(OC(=O)c2ccco2)c1
",2.96888,0.3612844207,2.3043833232696933
"Cc1ccc(C)c(N(C)C(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c1
",3.47044,0.507138076432,2.5266575492217065
"Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)N4CCCC4)c(N)c3c2-c2ccc(C)o2)c(C)c1
",5.86048,0.369089429635,2.6565606875930956
"Cc1cc(N)ccc1N[C@@H]1CCC[C@H](C)C1
",3.56782,0.726631013106,2.762510212652481
"O=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1)c1ccc(=O)[nH]c1
",2.0759,0.854085154754,2.1279388908165093
"CCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C[NH+](C)C)cc1
",1.2306,0.836353674699,3.6581381588036415
"COC(=O)c1ccc(NCc2ccc(Cl)o2)cc1
",3.3317,0.846108183202,1.9711656522362588
"C[C@H]1CC[NH+](CCC(=O)Nc2ccc(OCc3ccccc3)cc2)C[C@@H]1O
",1.8798,0.7027440310070001,3.824054588883838
"C[C@@H]([NH2+]C1CCN(C(=O)c2ccccc2F)CC1)c1cccnc1
",2.1499,0.938103155531,3.3642703230699125
"COc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@](C)(O)CC(=O)[C@@H]2C(=O)Nc2ccccc2)c1
",4.0124,0.453646987424,3.3470543485133266
"Cc1cnc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cn1
",2.08462,0.686110661499,2.128005026160668
"CCC(CC)([C@H](Cc1nc(C)cs1)NC)[NH+]1CCCC1
",1.81952,0.809134044752,4.694848536640466
"C[C@@H](NS(C)(=O)=O)C(=O)N1CCN(c2cccc[nH+]2)CC1
",-0.913,0.817613569004,3.791757301431103
"C[NH+](Cc1ccc(Br)cc1)[C@@H](C(N)=O)c1ccccc1
",1.6904,0.8658680932709999,3.6814141810472334
"Cc1cc2c(cc1S(=O)(=O)NC1CCC(C)CC1)OCCN2C
",2.68062,0.916675295547,2.499932321050757
"CN(CC[NH+](C)C)C(=O)c1ccc2c(c1)NC(=O)CS2
",-0.0527,0.842796377455,3.4237054457410885
"CC(C)N(C[C@H](C)O)C(=O)Nc1cccc(Cl)c1SC(F)F
",4.2778,0.7205756244499999,3.1567357119257444
"O=C(Nc1cccc(OCc2nnnn2C2CC2)c1)c1ccccc1
",2.8393,0.743607832377,2.0172541866508262
"Cc1cc(F)cc(N[C@@H]2CCC[C@@H]2S(C)(=O)=O)c1
",2.51172,0.917287680881,3.1659346515221216
"O=C([C@@H]1CCOc2ccccc21)N1CCCCC[C@@H]1c1ccco1
",4.2896,0.793053129239,3.072396361445846
"N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
",3.15838,0.620406016641,2.9296235994841435
"Cc1c(F)cccc1NC(=O)[C@@H](C)Cc1ccccc1
",3.95142,0.865305751199,2.159091119058049
"CC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",2.4452,0.883535837509,3.174688155478582
"CCN(CC)C(=O)CN(C)C(=O)c1cc(C(C)C)no1
",1.7384,0.802325373268,2.5248472903116124
"C[NH+](CCS(C)(=O)=O)CC(=O)N1CCC[C@H]2CCCC[C@@H]21
",-0.2731,0.7852665078829999,4.296503077920754
"Cc1ccc(F)cc1NC(=O)N(C)Cc1ccc(Br)o1
",4.1535199999999985,0.876247638261,2.1562436275592702
"CC1=C(C(=O)OCC(=O)C2=c3ccccc3=[NH+][C@@H]2C)[C@@H](C)N(C)N1
",-1.8356,0.6754348862899999,4.520659436399062
"CC[C@@H](C)NC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21
",6.3482,0.572950717985,3.5887504328474917
"Cc1nc(C[NH+](C)[C@H](C)c2ccc(C(=O)[O-])o2)cs1
",0.18392,0.869638664407,4.802196124615649
"CCn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21
",-0.7135,0.819563457418,2.431049524076041
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(Cl)c(OC)c(Cl)c1
",3.4636,0.817559760009,2.900215356431828
"Cn1ncnc1CNC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
",1.4578,0.645814854514,2.5188123004463616
"CCCNC(=O)CNC(=O)C1CCN(C(N)=O)CC1
",-0.5805,0.647813954222,1.9797427305067659
"Cc1ccc(C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(C(C)C)cc2)CC3)cc1
",2.32362,0.603159964158,3.6035000975962337
"COc1cccc([C@@H](CNC(=O)c2cc(F)c(F)cc2Cl)[NH+]2CCCC2)c1
",2.7766,0.7342277103779999,3.729882474052928
"CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NO[C@H]2CCCCO2)CC1
",3.0191,0.631414281697,2.952428194478653
"[NH3+][C@@H]1C=C[C@H](C(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)C1
",-0.9772,0.698543527386,4.079222069963194
"Cc1cccc(NC(=O)CNc2ccc(NC(=O)C(C)C)cc2)c1C
",3.94854,0.720756216187,1.8192539117619282
"O=C1[C@H]2CN(c3nccc4nc(C(F)(F)F)ccc34)CCN2C(=O)N1CCc1ccccc1
",3.3441,0.554337275555,3.0710850328477566
"CCC[C@@](C)([NH3+])c1nc2nc(OCC)ccc2[nH]1
",1.6138,0.852027667945,3.7781538815266575
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)NNC(=O)C(C)(C)C)C1
",1.4427,0.6953869463619999,3.8755060809522055
"COc1cc(CCNC(=O)N(C)[C@H](C)Cc2ccsc2)ccc1O
",3.2774,0.793551485982,2.8185857026935337
"Cc1cc(C(=O)CN2CCC[C@@H](C(=O)NCC3CC3)C2)c(C)n1C1CC1
",2.8607400000000003,0.757938790938,2.8059114065368647
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1ccccc1
",1.2644,0.8100353304629999,2.6501363031773906
"Cc1c(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)nn1C
",2.04062,0.946609839865,2.2201586139132647
"[NH3+][C@H]1CCC[C@@H]([NH+]2CC[C@@H](c3ccccc3)C2)C1
",0.6119,0.7806933554600001,5.22515560616109
"CCOC(=O)CNC(=O)c1cc(C)n(Cc2ccccc2)c1C
",2.44614,0.8329170803899999,1.8823159748969098
"C#CCOC[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2F)C1
",2.0153,0.61627271891,2.9187293284844262
"COc1ccc(NC(=O)c2n[nH]c3cccc(Cl)c23)cc1OC
",3.4858,0.7500107904279999,2.0916680569975017
"O=C1NC(=O)C(=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)C(=O)N1
",2.8084,0.309940262784,2.2364002319938847
"Cc1nc2c(s1)[C@H]([NH+](C)Cc1cccn1C)CCC2
",1.88232,0.914125853444,4.593921962879947
"CCc1cnc(CN(C)C(=O)NCCc2ncc(C)s2)s1
",2.85452,0.882162138608,2.8449111562861464
"Cc1cccn2c(=O)cc(CS(=O)(=O)CCC3C[C@@H](C)C[C@@H](C)C3)nc12
",3.38012,0.786568381054,3.6788029389946857
"CC(C)[C@@H](C)C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",1.1825,0.8376797867579999,4.207205361494944
"Cc1ccc2c(=O)cc([O-])oc2c1
",1.1750200000000002,0.611096634193,2.790555134624212
"O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@@H]1c1cccs1
",3.6731,0.694561394032,2.826682363203691
"CCc1ccc(NC(=O)c2ccc([C@H]3Nc4cc(C(F)(F)F)ccc4S(=O)(=O)N3)cc2)cc1
",4.9227,0.478459626176,3.002342945748916
"O=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)OCc1nncn1C1CC1
",2.2884,0.418353350028,2.661665754053132
"C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(OC3CCCC3)cc2)CC1
",0.7398,0.7163720436040001,3.122316620792027
"O=C(NCc1c(F)cccc1F)[C@@H]1CN(c2nccs2)CCO1
",1.9429,0.930265426166,2.9668057809561312
"COc1ccc(C)cc1NC(=O)CN1C[C@H](C)OCC1(C)C
",2.44142,0.927832826282,2.883468735798424
"Cc1cc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(F)cc3)CC2)n(C)n1
",3.41502,0.669425716431,2.5860004298826613
"[O-]c1[nH]c(=S)nnc1Cc1ccc(F)cc1
",1.33769,0.80778982964,3.0728500138098704
"O=C(NCCC(=O)N1CCc2c1cccc2[N+](=O)[O-])c1ccsc1
",2.3655,0.665453217013,2.4667468311393392
"N#Cc1cc2c(cc1C#N)N1CCCc3c(Cl)ccc(c31)O2
",4.27336,0.6990628114759999,2.901773906637306
"CC(=O)Nc1cccc(CN2CCOC[C@@H]2C2CC2)c1
",2.2558,0.917412982942,2.6284795950557367
"Cn1cc(C(=O)N2C[C@@H]3CC[C@H]2C3)c(-c2ccccc2)n1
",2.7116,0.844645365005,3.6633461114339085
"C=CCc1ccccc1OCCn1c(C)nc2ccccc21
",4.15222,0.6134501507069999,2.052657972571371
"O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccccc1
",2.0304,0.799333976715,3.6491628988912463
"N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CSc2ccc(F)c(F)c2)CC1
",3.52538,0.5593000177790001,2.6605395067990134
"Cc1cc(NC(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)no1
",4.20032,0.6848448089139999,2.355547715602833
"Cc1csc(Cn2c3c(sc2=O)C[C@@H](C)CC3)n1
",2.84782,0.841481358539,3.30686419826874
"C[C@@H](c1ccco1)N(C)C(=O)NC[C@H](c1ccccc1)N1CCOCC1
",3.0555,0.853240633418,3.055348149844733
"Cc1cnc2c(S(=O)(=O)N(Cc3ccco3)C3CC3)cccc2c1
",3.48952,0.696066183001,2.419580315302236
"Cc1ccc2cc(C#N)c(NCCNC(=O)C34CC5CC(CC(C5)C3)C4)[nH+]c2c1C
",3.88692,0.719403273853,4.541119620137257
"N#CCCCNC(=O)[C@H]1CC[C@H](C[NH3+])O1
",-0.80412,0.611345616566,4.0951065044597135
"Cn1ccc2ccc(NC(=O)C=C3CN(C(=O)OC(C)(C)C)C3)cc21
",3.2939,0.8379857785879999,2.63873132667438
"CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)SC2=S)c1
",3.2595,0.207072723655,2.809545875548098
"CC(C)CN(C(=O)c1ccc(NN)nn1)C1CCCC1
",1.803,0.637529643603,2.503833652534293
"Cc1cc(C)c(NC(=O)CSCCN2CCOCC2)c(C)c1
",2.61576,0.815175996772,2.165739734357972
"COc1ccc(OC)c(NC(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c1
",3.46,0.559625676964,2.1797496992442724
"O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(-n2cnnn2)c1
",2.7227,0.482148096688,2.2941504993258484
"CC[NH+](CC)c1ccc(/C=C2\Oc3c(ccc(OCC(N)=O)c3C)C2=O)cc1
",2.03152,0.7226418632520001,3.4649779588638463
"[O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2
",1.3346,0.594228425976,3.4763028512014005
"COc1ccc([N+](=O)[O-])cc1CN1CCC[NH+](CC(=O)N2CCCC2)CC1
",0.3164,0.583505045259,3.661221640149988
"COc1ccc2[nH]cc(CCNC(=S)Nc3ccccc3C)c2c1
",4.01402,0.592865059145,2.006601365862928
"CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N1Cc1cc(F)cc(Br)c1
",2.4597,0.903158864832,3.28196425883522
"CCOCc1ccccc1NC(=O)CCN1CCCC1=O
",2.1741,0.8397007142890001,2.0466182358167853
"O=C(Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2
",1.9517,0.8841462279410001,2.3362193869634313
"CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cnc(C)cn2)cc1
",2.53142,0.856471521445,2.4460344304316544
"Cc1ccc(N2CCC(NC(=O)Nc3cnn(CC(F)F)c3)CC2)[nH+]c1
",2.06122,0.855401472903,3.445287285721456
"CCOc1c(Br)cc(C(=O)N[C@H](C)c2ccncc2)cc1OC
",3.7424,0.806839747438,2.489617363123962
"CCOc1cccc(NC(=O)/C(C#N)=C/[C@H]2C=c3ccccc3=[NH+]2)c1
",0.03688,0.616235306441,3.7139927686344616
"Cc1noc(C[NH+]2CC[C@@H](OCCCc3ccccc3)C2)n1
",1.18462,0.790252676705,4.10012296431339
"CCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1C
",2.83972,0.689588701813,2.5366670296433327
"C#CCNC(=O)c1ccc(N2CC[NH+](CCc3ccccc3)CC2)nc1
",0.3922,0.75839028083,3.313586776913054
"CCc1nn(C)cc1NC(=O)N[C@@H](C)c1cccc(Br)c1
",3.6277,0.860983553822,2.8370745428104134
"CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(F)ccc1OC
",2.4298,0.739001748555,2.2274122783904726
"C#CCOCC1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)CC1
",1.9865,0.508247293618,3.2242891766357435
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCc1nc3ccccc3s1)C2
",3.53304,0.776106349087,2.75774457056155
"COc1cc(C(=O)Oc2ccc(F)cc2)cc(OC)c1Br
",3.8246,0.598724145141,1.876775981174875
"CC1(C)CCC[C@@H]1NC(=O)COCC(=O)[O-]
",-0.5522,0.712181920275,3.6315281115628606
"O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc2ccccc12
",5.2184,0.449888737641,2.1678889705538467
"Cc1ccc2ncc(C(=O)N(C)C3CC[NH+](C(C)C)CC3)n2c1
",1.17042,0.935331984591,3.74637174412768
"C[C@@]1(C(=O)N/N=C/c2cccs2)CC1(Br)Br
",3.0943,0.492568891558,3.382667646446581
"CCC[C@@H](C)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1C
",4.86072,0.714896311288,2.542687765229348
"Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
",0.63176,0.358137555264,2.8455452634015668
"CCCN(C(=O)c1ccc(CNC(C)=O)cc1)c1cccc2ccccc12
",4.5327,0.6710897364949999,1.998618469330527
"CCOCCN(C)C(=O)C1(CC)CCCC1
",2.4517,0.652016533949,2.5249194543693108
"CNC(=O)c1ccc(/C=C/C(=O)N2CC[C@@H](C)C[C@H]2C)cc1
",2.7064,0.868629976594,2.9083348801151168
"Cc1ccc(N(C)CC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
",3.28654,0.6670965396899999,2.012713399347461
"O=C(Nc1cccc2cnccc12)C(=O)N1CCN(C(=O)C2CCCCC2)CC1
",2.4244,0.7933151084360001,2.2692231632794666
"CCCN1CCO[C@@H](C(=O)c2cc(C)ccc2F)C1
",2.42762,0.783001316822,2.7170402582755155
"CN[C@@]1(C(N)=O)CC[C@@H](N2CC[C@H]([NH+]3CCCCC3)C2)C1
",-0.8745,0.661695633494,5.150552069963196
"CC1CCN(c2[nH+]cccc2C(=O)[O-])CC1
",0.1005,0.729033670355,3.933333090732948
"COc1cccc(O[C@@H]2CC[C@H]([NH3+])C2)n1
",0.632,0.8086126640639999,3.963489918719871
"CCC[C@@H]1NC(=O)N(C[C@@H]2CSc3ccccc32)C1=O
",2.5964,0.8648525861599999,3.4961282209546947
"CC(C)OCCN1CCN(C(=O)N[C@@H]2CCCC[C@@H]2C)CC1
",2.3173,0.848507403278,2.9041354170715485
"COc1ccc2cnn(CC(=O)Nc3cccnc3)c(=O)c2c1OC
",1.4474,0.762781089666,2.2483054073575737
"CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=NC(=O)c1ccccc1F
",2.8851,0.312310288137,3.21522597575234
"O=C1CN(C(=O)COC(=O)c2ccccc2O)c2ccccc2N1
",1.5343,0.8419307795450001,2.1159402700533665
"C[C@@H]1CC(=O)c2cc(C(=O)Nc3ccccc3Cl)c(=O)[nH]c2C1
",3.0456,0.8777705795640001,2.7307502958162697
"C[C@@H]([NH2+]Cc1cccc(OC2CCCC2)c1)c1ccc2c(c1)NC(=O)CO2
",3.1635,0.812694149328,3.5436339013065536
"COc1cccc(C(=O)NCC[NH+](C)C2CCCCC2)c1F
",1.4115,0.8429897631829999,3.6545152618530135
"COc1cccc(CN(C)C(=O)N[C@H]2CCC[NH+](Cc3ccccc3)C2)c1
",2.0841,0.823606871249,3.7517187050593295
"O=C(CCOc1ccccc1)N1CCC(c2ccc(F)cc2)CC1
",4.0008,0.8012190856649999,1.8114328039900176
"COc1ccccc1C(=O)N(c1ccc(C)cc1)[C@@H]1C=CS(=O)(=O)C1
",2.96112,0.8358366457699999,2.8347180433597376
"NC(=O)CONC(=O)[C@H]1CCCc2sccc21
",0.7011,0.789553987694,3.2822898450676066
"COc1ccc([C@H]2[C@@H](C(=O)Nc3cnn(CC(C)C)c3)CC(=O)N2C)cc1
",2.7058,0.844326425752,3.1515553914498633
"CC[NH+](CC)CCNc1nc2sc(C)c(C)c2c2nc(-c3ccco3)nn12
",2.5524400000000003,0.5104993939970001,3.665193694105753
"C[C@H]1CCC2=C(C1)S[C@H](/N=C/[C@@H]1C=NN=C1c1ccccc1)[C@@H]2C#N
",4.44888,0.7250434228039999,4.905393265362658
"CCC[C@@](C)(CO)NC(=O)Nc1ccc(N2CCc3sccc3C2)cc1
",3.9834,0.692407376714,3.003198672649132
"O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)N1CCCCC1
",2.1326,0.806827504617,2.300072797281059
"COc1ccccc1/N=N\c1c(O)n[nH]c1C
",2.8477200000000003,0.7921585148199999,2.792521389532864
"COc1ccccc1S[C@@H](C#N)Cc1ccc(C)cc1
",4.2306,0.7389540423190001,2.6067702833148445
"CNc1cc([C@H]2CCCN(Cc3cccc(OC)c3OC)C2)nc(-c2ccncc2)n1
",3.9771,0.599406954286,2.958840620675604
"C#CCN1CCN(C(=O)NC[C@@H](C)N2CCc3ccccc32)CC1
",1.398,0.8592204141500001,2.9280061090230887
"O=C(OCc1cn2ccccc2n1)c1ccc(Cn2nnc3ccccc32)cc1
",3.4843,0.42490476607,2.264177443882584
"COc1ccc(SCC(=O)Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)cc1
",1.8998,0.744494533179,2.9464272605393216
"CC1(C)CCC[C@@H](C[NH+](CCO)C2CCCCC2)C1=O
",1.5917,0.811091492558,4.677508961267014
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)c2ccc(-n3ccnn3)cc2)C1
",3.59392,0.709898773827,3.1423278421524237
"COc1ccc([C@@H]2CN(C(=O)Cn3nc4ccccc4n3)C[C@H]2[NH+](C)C)cc1
",0.579,0.7167477271989999,3.784819858889888
"Cc1cc(N(CCC#N)C(=O)CN(C)[C@H](C)c2ccncc2)ccc1Cl
",3.9831,0.7132886259289999,2.9721114065368663
"CC(=O)c1ccc(NC(=O)[C@@H](C)Nc2cccc(C)c2C)cc1
",3.94514,0.794316817104,2.236702184552533
"Cc1cc2noc(-c3ccccc3)c2cc1Cl
",4.45662,0.603565451599,2.0330078691247007
"CCOc1ncccc1NC(=O)NC[C@H](c1cccs1)N1CC[NH+](C)CC1
",1.2349,0.673141127363,3.753972819739628
"N#C[C@@H](NC(=O)c1ccc(F)c(F)c1F)C1CC1
",2.13588,0.843043872738,2.947365612295888
"CC(C)CCNC(=O)CN1C(=O)c2ccccc2C1=O
",1.4449,0.834629420663,1.844163907279551
"O=C1N(Cc2cccc(F)c2)c2ccccc2[C@]1(O)c1cccc(F)c1
",3.7475,0.758139401493,2.6219148888653483
"Cc1noc(C)c1C[NH2+][C@@H](C)c1nc2ccccc2s1
",2.72574,0.798889394412,3.64497433189784
"CCOC(=O)c1cnn(C(=O)OCC)c1N
",0.6466,0.774985310124,2.3925262928796394
"O=C(NCCc1ccc(Cl)cc1)[C@H]1CCC(=O)N(C2CCCCCC2)C1
",3.9601,0.763355774942,2.532714098844558
"O=C(N=C1NCCCCCN1)c1ccc(Br)cc1
",2.3084,0.838071574903,2.742488207057004
"O=C(NC[C@]1(O)CCOC1)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",2.5614,0.786690261961,2.9107489571441536
"CN1C(=O)c2cccc3cc(S(=O)(=O)N4CCOCC4)cc(c23)C1=O
",1.0865,0.758656998283,2.3136674999129063
"CC(C)CN1C(=O)/C(=C\Nc2ccc(OC(F)(F)F)cc2)C(=O)NC1=S
",2.7803,0.459222444394,2.5644541048482754
"O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
",4.0523,0.733448925992,3.0543209316227253
"C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccc(Cl)cc1
",3.1233,0.433844145919,2.273359417944248
"CCCC[C@H](C(=O)[O-])c1ccccn1
",1.1053,0.710892452756,3.1214333607535085
"COc1ccc(-c2csc(NC(=O)c3cncnc3C)n2)cc1OC
",3.17802,0.7446427379449999,2.1931860140748007
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCc1cccc(Cl)c1
",2.44294,0.8811962394089999,2.8073710295040293
"Cc1ccc(C)c(N2CCN(C[C@H](O)c3ccc(Cl)cc3)CC2)c1
",3.81244,0.885147293158,2.3693562369003285
"Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1
",3.55502,0.646230482681,2.03130797982004
"CC[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)CCN1C
",0.8236,0.8322347691590001,4.5561690110512725
"O=C(Cc1cc2ccccc2[nH]1)N/N=C/c1c[nH]c2ccccc12
",3.342,0.384734050518,2.363740279612987
"COc1cccc2cc(C(=O)NCC3CCN(C(=O)NC(C)(C)C)CC3)c(=O)oc12
",2.7515,0.7440577521799999,2.4162089724972273
"O=C(CCCc1ccccc1)NNC(=O)N[C@H]1CCN(c2ccccc2)C1=O
",2.1452,0.6732580382100001,2.5816371113085173
"Cc1ccc2[nH]c3c(=O)[nH]ncc3c2c1
",1.71282,0.583158449264,2.4705037807001595
"CC[C@H]1CC[C@](O)([C@]2(C#N)CCc3ccccc32)C1
",3.33538,0.8644379776350001,3.9201038033119517
"CCC(CC)(NC(=O)c1ccc(C)s1)C(=O)[O-]
",1.09502,0.8662365851989999,3.0302881203020937
"CC(C)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)n(C)n1
",3.5232,0.917098088596,2.789730584277807
"CCN(CC)C(=O)c1ccc(NC(=O)NCc2ccnn2C)cc1Cl
",2.8772,0.8213089604330001,2.2806498983839987
"CCOc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1
",4.8282,0.469460823707,2.8531603331800484
"O=C(NC[C@@H]1CCCCO1)c1ccc2nc(C3CCCCC3)oc2c1
",4.1744,0.8700120659280001,2.7323027478444435
"Cc1cc(S(=O)(=O)/N=C(\[O-])[C@@H]2CCC[C@@H](C)C2)cc([N+](=O)[O-])c1C
",2.48544,0.356691396874,3.7550922816787815
"CC(=O)Nc1ccc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1
",4.49748,0.584200405389,2.125141537179987
"CC(=O)Nc1cc(C(=O)Nc2ccc(-n3cncn3)nc2)ccc1C
",2.18142,0.762530783447,2.137327509199394
"Cc1ccc(C)c([C@@H](O)[C@@H](C)[C@@H](C)C(=O)[O-])c1
",1.35894,0.866079681962,3.741662583819133
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
",1.29354,0.819491947404,4.476444425793661
"Cn1ccnc1COC(=O)CCc1cc(Cl)ccc1Br
",3.512,0.7516618288470001,2.2720342019848445
"COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1OC
",4.5521,0.532902287691,3.6852219412385465
"CCOc1ccc2nc(SCc3cc(N)cc[nH+]3)[nH]c2c1
",2.6502,0.70761872986,3.345567958389294
"CCc1ccc(-n2ccc3c(nnc4c(C(=O)OC)cnn43)c2=O)cc1
",1.7774,0.5274671391879999,2.533379593413766
"CC(C)Cn1cnnc1[C@@H]1CCCN1Cc1cccc(F)c1Cl
",4.0637,0.794877444298,3.0639907728872764
"CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
",4.67,0.530270038877,4.354764801770996
"COc1cc(C[C@H](C)CO)cc(OC)c1
",1.8747,0.8111478648360001,2.3944808426313418
"O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)NCc1ccccc1
",2.9058,0.8427726478669999,1.9214415295927734
"CCn1c([S-])nnc1-c1nn(-c2ccccc2)ccc1=O
",1.4167,0.6912500036220001,2.9567305435090923
"CCSc1nnc(NC)s1
",1.6918,0.7151042689370001,2.5167951908513384
"CCc1nn(C)c(OC)c1CNC(=O)c1cc(SC)ccc1C
",2.95142,0.818231018362,2.526126586160647
"CC(C)(C#N)[C@](C)(O)c1cccs1
",2.50538,0.786619392173,3.6082373910639314
"COCCOc1cccc(NC(=O)c2ccc(NC=O)cc2)c1
",2.5324,0.5787383516800001,1.886787325421388
"O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
",3.3147,0.332389867303,2.9477509671614506
"Cn1c(C(=O)Nc2cc(Cl)ccc2Cl)cc2occc21
",4.3304,0.733694299419,2.216293542644186
"O=C(Nc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
",3.1809,0.8527907084299999,2.2712673296137886
"Cc1nn(CC(=O)Nc2ccncc2)c(=O)c2cc3ccsc3n12
",2.05282,0.622136014634,2.6387364829197857
"CC(C)N(C)C(=O)C1CCN(C(=O)c2cn(C)nc2-c2ccccc2)CC1
",2.8061,0.828433549267,2.274719192607252
"CCNC(=O)NC[C@H]1CCCC[NH+]1Cc1ccccc1
",0.9431,0.7471758268559999,4.077812599008583
"C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1
",3.6306,0.391834304912,2.622809765132517
"O=S(=O)([N-]c1cccc(-c2cn[nH]c2)c1)c1c[nH]c2ncccc12
",3.3471,0.5838766036349999,3.439065990803206
"CC[NH+](CC)[C@H](C)CNC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",0.8407,0.6314253199000001,4.04668041542004
"COc1cc(OC)cc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)c1
",2.6726,0.874822859548,3.5044946917113853
"O=C(C[NH+]1CCC(CO)CC1)NCc1cc(Br)cs1
",0.414,0.7378007797220001,3.912792533268108
"COc1ccc(CC(=O)NNC(=O)c2ccoc2C)cc1OC
",1.60892,0.824685355535,2.038890013358449
"CC(C)(CC(=O)Nc1ccc(Cl)nc1)NC(=O)OC(C)(C)C
",3.3669,0.814965910724,2.352958370449357
"O=C(NCc1cccnc1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
",3.5203,0.914809288572,2.8532402085028337
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1nnn[n-]1
",-1.4452,0.71181270824,4.492078990175801
"COC(=O)[C@H]1C[C@H]1C(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C
",1.1153,0.786747447799,4.200296334143621
"COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1
",2.71542,0.521405087722,2.0363054167786494
"C[C@@H]([NH3+])Cc1cccc(Br)c1OCc1cccc(O)c1
",2.9066,0.8740290653630001,3.0884523827943124
"CCN(C(=O)NCC(=O)N1CCCC1)[C@@H](C)c1cccc(OC)c1
",2.4101,0.869614728089,2.6156796177337167
"N#Cc1cccc(COC(=O)c2c[nH]nc2-c2ccccc2)c1
",3.3053800000000004,0.736810676037,2.3794228958211363
"Fc1ccc2c(c1)[C@H]([NH2+]C1CC[NH+](CCN3CCOCC3)CC1)CC2
",-0.2441,0.7951286309119999,4.6454538912955865
"CC(C)(C)OC(=O)NNC(=O)c1csc(-c2ccsc2)n1
",3.0411,0.822373618952,2.433135928124477
"Cc1noc(CCCC(=O)N2CC(C)(C)[C@H]2c2ccccc2)n1
",3.31042,0.834477212709,2.9999427255499995
"COCCOc1ccc(NC(=O)N2C[C@@H](CO)CC[C@@H]2C)cc1F
",2.4756,0.7800539298070001,2.9660971360128805
"CC(C)CCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
",4.5478,0.729969787538,2.1927829198170907
"CCNS(=O)(=O)c1ccccc1N[C@H](C)C[C@@H]1CCC[NH2+]1
",0.9011,0.710767403866,4.109211772338663
"Cc1cc(NC(=O)CSCC(=O)N[C@@H]2CCCC[C@H]2C)no1
",2.3496200000000003,0.8393491774519999,3.001485044863113
"O=[N+]([O-])c1ccc(SCc2ccco2)cc1N1CCOCC1
",3.3167,0.469589675365,2.3687526841098343
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cc(C)nc2c1cnn2C(C)C
",3.17232,0.648580309731,3.179707391449861
"O=S(=O)([N-]c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
",5.15,0.711013586853,3.1589690618677126
"C[C@H](NC(=O)Nc1ccncc1)c1nc(-c2ccc(Cl)cc2)no1
",3.6677,0.7332563673029999,2.583337212702018
"O=C(N[C@H](c1ccccc1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1
",4.6676,0.7539890500040001,2.596673008744416
"Cc1nc(C[C@H](N)c2ccc3nccnc3c2)sc1C
",2.94564,0.7954192593970001,2.9595532792662613
"C[C@H]1C(=O)N(C[C@@H]2CC[C@H](C(=O)NN)O2)C(=O)[C@@H]1C
",-0.8351,0.315224366786,4.0374481350485985
"C[C@H]1CCC[C@H](N(C)C(=O)CCc2ccccc2O)C1
",3.3619,0.8976785640989999,2.8805526425856964
"Cc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
",3.50662,0.759538694758,2.500669525027007
"O[C@@]12CCCC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)[NH2+]CC2
",2.9229,0.814800824903,4.334785854594005
"Cc1ccc2c(c1)CCN2C(=O)Nc1ccc2c(c1)OCO2
",3.3183199999999995,0.86233105933,2.07212263603291
"O=C(Cn1cnc2nc(N3CCOCC3)ncc2c1=O)Nc1ccc(Cl)cc1F
",1.4543,0.6906003477509999,2.464801714848381
"C#Cc1cccc(NC(=O)c2ccc(NC(=O)c3cccc(C#C)c3)cc2)c1
",4.1538,0.656964831449,2.11027812158574
"Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc(C)c1Cl
",4.52664,0.263674132995,4.83225579248524
"COc1cccc(C[C@@H](NCc2ncn(C)n2)c2ccccc2)c1
",2.8973,0.7205992463009999,2.7498954353489378
"CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ccccc2c1=O
",4.15414,0.494595869048,1.9428909415951081
"COc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
",4.0738,0.6642268889140001,2.1186411817713515
"COc1ccc(O[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)cc1
",0.087,0.8280431333310001,4.1166905566753105
"Cc1ccc(Oc2ncccc2CNC(=O)CCC(=O)N(C)C)cn1
",2.06192,0.836186101376,2.2866437636491703
"CN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1ccco1
",0.8816,0.7747309113249999,2.616447779197106
"C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)c2C1
",1.8197,0.768268761619,3.1815958520711534
"C=CCn1c(C)nn(C[NH+]2CCC[C@H](C(=O)NCCC)C2)c1=S
",0.68711,0.578031987025,4.522798289124133
"C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
",2.5142,0.482783971869,3.0411018529883234
"CCN(C[C@@H]1CCOC1)C(=O)c1ccnc(Cl)c1
",2.2336,0.7887105977969999,2.7987727955538078
"CC(C)(C)c1ccc([C@@]2(C)C[NH+]=C(N)N2CC2CC2)cc1
",1.3202,0.889811974399,3.812021185278653
"N/C(=N/OCc1ccc(Br)cc1F)[C@@H]1CCOC1
",2.4135,0.527072289213,3.1717963249655723
"COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(-c4ccccc4)nc(=O)c32)c1
",4.6547,0.565967158434,3.1087312787269905
"CCOc1ccccc1-c1cccc(C(=O)N[C@@H]2CCC[C@@H](C(N)=O)C2)c1
",3.5262,0.801497576073,2.7337222246166952
"CC(C)(C(=O)Cc1ccc(F)cc1Br)[NH+]1CCCCCC1
",2.9373,0.87135661814,3.6025820819706316
"O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1C[C@H]1CCCO1)CCCC2
",4.6122,0.496388129901,3.0141468617640315
"Cc1ccc(C2=NN(C(=O)C[NH+]3CCC4(CC3)OCCO4)[C@H](c3ccccc3Cl)C2)c(C)c1
",3.05634,0.741269298728,4.399935608289469
"Cc1ccc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)c(Cl)c1
",4.10452,0.8918779824240001,2.6075956588753453
"COc1ccc([C@H](C)NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1F
",3.3477,0.8006468767020001,2.445075602403948
"CS(=O)(=O)c1ccc(F)c(S(=O)(=O)[N-]c2cccc(NC(=O)C3CC3)c2)c1
",2.9718,0.727554490455,3.0099550450835433
"CN(CCc1cccs1)C(=O)c1ccc(OCC(F)(F)F)nc1
",3.3989,0.7905461545739999,2.4145578018199885
"CCCCC[NH+]1CCN(C(=O)N(C)C)CC1
",0.0587,0.6958400685780001,3.991139034788892
"Fc1ccc(C[NH+](C[C@H]2CCCO2)[C@@H]2CCSC2)cc1F
",2.0342,0.897837257499,4.5534896109468015
"Cc1ccc(N2C(=O)C[C@@H](C(=O)N[C@]3(C)CCS(=O)(=O)C3)[C@@H]2c2cccs2)cc1
",2.84412,0.799557807514,3.673175336864217
"O=C(Cc1ccccc1)N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
",1.8183,0.588877641556,3.2476681036845747
"O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2Cl)CC1
",3.0461,0.916189607022,1.8197465163645996
"CC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
",4.0624,0.678965432315,2.043454790189143
"CC[C@@H](O)[C@@H]1CCCC[NH+]1Cc1nc2ccccc2n1CC
",1.7645,0.890238248315,4.383652575948552
"COc1cc(F)c([C@@H]([NH3+])C2(CC(C)C)CCCC2)c(F)c1
",3.8629,0.8520061137839999,3.6573013472219738
"Cc1cc(F)cc(C(=O)NNC(=O)c2cc(Br)cn2C)c1
",2.30992,0.814668030052,2.2953448350070684
"COc1cccc(CNC(=O)CC2CCN(C(=O)[C@@H]3N=C(C)C=C3C)CC2)c1
",2.7295,0.8169681064550001,3.1384251238585543
"C[C@H]1OCC[C@H]1C(=O)N1CCO[C@H](C#N)C1
",0.16238,0.652654666338,4.140474617187048
"CS[C@H](C)CNC(=O)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",2.64032,0.794739080136,3.171049161622664
"Cc1cccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)n1
",2.03832,0.892494896348,3.049553350403809
"COc1ccc(OCCOc2cccc(Br)c2)cc1
",3.9155,0.729308075209,1.5714489435245174
"C=C(C)[C@@](C)(O)C#CC[NH+]1CCCC[C@@H]1c1cccnc1
",1.5219999999999998,0.658787249424,5.119781183392137
"COc1cc(C[NH+]2CCC[C@]3(CCC(=O)N(C4CC4)C3)C2)cc(OC)c1
",1.6537,0.876715273971,4.668177582510452
"Cc1noc(C)c1CN(C)C(=O)c1cccc(C[S@](C)=O)c1
",2.44214,0.848410366556,2.9026318127215003
"COc1cccc(C(=O)N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)n1
",3.6114,0.79282771106,3.2334291681598373
"C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(OC3CCCC3)c2)C[C@H]1O
",2.1758,0.8250393626129999,3.07771945235403
"Cc1ccc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)cc1C
",3.03714,0.690527280179,2.610824922336981
"CC[NH2+][C@@H](Cc1ccc(Cl)s1)[C@@H]1C[NH+]2CCN1CC2
",-0.5214,0.781431815079,6.287633676874073
"COc1ccc(C)cc1N[C@@H](C)C(=O)NC1CCCCC1
",3.25292,0.860730748396,2.352034305432362
"CCn1nnc2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21
",3.448,0.524746009945,2.2734406782748504
"O=C(NC1CC1)[C@@H]1CCC[NH+](C2CCN(C(=O)c3ccc[nH]3)CC2)C1
",0.1928,0.74761921086,4.310096050403867
"C[C@@H](C#N)CN(C)C(=O)C1[C@H]2CCC[C@@H]12
",1.65058,0.710313951149,3.914442055389249
"N#Cc1ccccc1-c1ccc(COC(=O)[C@@H]2CCCO2)cc1
",3.44748,0.7946307852600001,2.5195420402192568
"C[C@@H](CCCO)NC(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
",2.506,0.7206773064830001,3.2872450864101825
"C[C@H](Sc1ccc(N)cc1Cl)C(=O)NC1CC1
",2.6814,0.650627859333,2.6165957397164377
"CCc1cnc(CCNC(=O)NCc2ccc(OC)c(F)c2)s1
",2.8951,0.8098128992300001,2.287625216760816
"C[C@@H]1CN(Cc2cnc3cnccn23)[C@H](c2ccccc2)CO1
",2.6913,0.742735238488,3.4160384333549043
"O=C(NCC1(c2cccc(F)c2)CCOCC1)c1ccc2ccccc2n1
",3.8521,0.740734704183,2.3097230407085174
"CCOc1ccccc1O[C@H]1CCC(C)(C)[C@H]1[NH2+]C
",2.2145,0.887141329452,3.788754425385996
"C=CC[NH2+]CC(=O)N[C@H](C)c1c(C)noc1C
",0.21804,0.563382577692,4.2939037664722886
"Cc1nc(-c2ccc(CNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)s2)cs1
",3.78862,0.582729851129,2.8577309498113967
"CCC1(CNC(=O)c2cc(Br)cnc2Cl)CCC1
",3.8076,0.826480405633,2.5122141701049454
"O=C(O[C@@H](c1ccccc1)c1ccncc1)c1csc(-c2ccsc2)n1
",5.212999999999999,0.4305873248899999,2.813581111831571
"CC(C)[NH+](C[C@@H](C)O)C1C[C@H](C)O[C@@H](C)C1
",0.6165,0.755886363003,5.150751997835567
"Cc1ccc([C@@H]([NH3+])c2oc3ccccc3c2C)cc1F
",3.5200400000000003,0.742656143265,3.1533488113657415
"CO[C@]1(C)C[C@H](NC(=O)[C@H](C)NC(=O)c2cccs2)C1(C)C
",2.1862,0.874923661294,3.735907073992879
"Cc1cccc(C)c1NC(=O)c1c(-c2ccc(F)cc2F)noc1C
",4.79736,0.7112023900910001,2.135670634169953
"COCCCN(C(=O)[C@@]1(C)CC1(Cl)Cl)[C@@H]1CCS(=O)(=O)C1
",1.6225,0.539383950483,3.6331510920020516
"CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1
",2.0023,0.762514402075,1.7013833232696918
"CCOC(=O)/C(C#N)=C1\S[C@H](Cc2ccccc2)C(=O)N1c1ccccc1
",3.675980000000001,0.438700111546,2.7753159458442926
"Cc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O
",3.29922,0.438037839574,2.4410225838596578
"O=C(Cc1noc(-c2ccncc2)n1)Nc1cc(Cl)cc(Cl)c1
",3.6196,0.758127887636,2.2518915212255823
"COCCNC(=O)[C@@H](C)CS(=O)(=O)c1ccc(Br)cc1
",1.6215,0.753156445686,2.579603481695411
"CCOC(=O)/C([O-])=N/c1nnc([C@@H]2CC(=O)N(c3ccccc3CC)C2)s1
",1.5744,0.441727331353,3.500203931542805
"Cc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)NCc2ccco2)cc1
",2.56344,0.733638777181,3.372089072921656
"O=C(c1csc(-c2ccccc2Cl)n1)N1CCOC[C@@H]1CCO
",2.6869,0.914658807436,2.8642813054316534
"Cc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1
",3.47414,0.607232289495,2.204900410776053
"C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1
",4.3384,0.670756494005,2.8211548932555672
"Cc1ccc([C@H](O)[C@@H]2CSCCO2)cc1
",2.16042,0.837293144137,3.349573997431857
"O=S(=O)(CCO)CCc1ncc(-c2ccccc2)o1
",1.2912,0.8725162690189999,2.3552925332681074
"COc1ccc(-c2cc(C(=O)NCC3CCOCC3)on2)cc1
",2.5066,0.916082088007,2.1721356397935807
"CC(C)[C@@H](Cl)[C@@H]1CCC[C@H]1C
",3.686,0.54529375521,3.860421862751332
"O=C(Nc1ccccc1C(F)(F)F)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1
",4.8863,0.7083399565090001,2.98229830642962
"Cc1cccc(CC(=O)N2CCCC[C@H]2C[C@@H](C)O)c1
",2.68952,0.913609753671,2.8313444008274544
"Cc1ccc(CC(=O)NCC2(c3ccccc3Cl)CC2)cc1O
",3.74452,0.852078388999,2.2170315998969112
"CCS[C@H]1CCCC[NH+](Cc2ccc(-n3cncn3)c(C)c2)C1
",2.26622,0.914640045042,4.430175172734928
"COc1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1S(=O)(=O)NC1CC1
",2.5472,0.784300480229,2.080201013813074
"Cn1cc(C(=O)NCCc2ccccc2)c(C(=O)[O-])n1
",-0.2439,0.8406753831020001,2.3832287074793492
"CN(C)C(=O)C[C@H](C[NH3+])N1CCC(C[NH+](C)C)CC1
",-2.0683,0.619881188486,4.569970113991387
"C[C@H]1CC(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C[C@H](C)O1
",1.7548,0.727910886604,4.180992354486824
"Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H](C)Cc1ccc(Cl)cc1
",4.99314,0.527118549093,2.735733400392148
"O=C1NC2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2ccccc2F)N1
",2.6152,0.886501667553,2.825019254769714
"O=C(Cc1ccccn1)NNC(=O)C1(c2ccc(F)cc2F)CCCC1
",2.5617,0.822767919763,2.4503475767817484
"COc1cccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2cc(C)cc(C)c2)c1
",4.86864,0.612653504642,2.6300074201106085
"CCCOc1cc(S(=O)(=O)NCc2ccco2)ccc1Cl
",3.2003,0.8339419654860001,2.056776345334386
"CNC(=O)NC(=O)[C@H](C)Nc1ccccc1CCC(F)(F)F
",2.4375,0.780851604242,2.7764045245859066
"Cc1cccc([C@@H](O)C2(N3CCOCC3)CCCC2)c1
",2.67342,0.916659306336,3.2256894233399747
"CCn1nc(C)c(CNC(=O)CCCc2cc(C)sc2C)c1C
",3.83728,0.810483731944,2.4373002125342733
"Cn1c(=O)c2nc(C[NH+]3CCCCC3)[nH]c2n(C)c1=O
",-1.4709,0.745226370001,4.109055355830998
"NC(=O)c1n[nH]c2ccc(NC(=O)C(=O)NCC[C@H]3C[C@H]4CC[C@@H]3C4)cc12
",1.5428,0.60114767769,4.2020676271946735
"CC[C@@H](CO)NC(=O)N[C@@H](C)c1ccccc1Br
",2.5802,0.7800664144320001,2.825384259057444
"CCC(=O)N1CCCC[C@@H]1C(=O)NC[C@@H](C1CC1)[NH+](C)C
",-0.1832,0.7373839327539999,3.9606973415419855
"O=C1CN(C(=O)c2ccccc2CCc2ccccc2)CCN1
",2.0438,0.943906232254,1.976140232216084
"C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)cc1
",2.3806,0.631530406404,2.7208327784703084
"Cc1nc([C@H](Nc2ncc(C(N)=O)cc2Cl)c2ccccc2)n[nH]1
",2.46192,0.659036639863,2.9815944721944447
"COC(=O)C1(NC(=O)c2cc(C)on2)CCCCC1
",1.58872,0.8475307913969999,2.441637913045561
"O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(F)c(F)c2)c1
",3.6819,0.500085780934,1.9039765116788538
"COc1ccccc1-n1cnc2cc(NC(=O)c3cccs3)ccc21
",4.3479,0.570895764274,2.09190961341584
"COc1ccc(-c2cc(=O)n(CC(=O)NCc3ccccn3)cn2)cc1
",1.6303,0.7364265688930001,2.109006104848275
"CNC(=O)c1ccc(Sc2nnc(-c3cccs3)n2C)c([N+](=O)[O-])c1
",2.9626,0.537944906259,2.439469697715104
"Cc1ccccc1OCCCNC(=O)c1cc(F)ccc1F
",3.47212,0.8118600241439999,1.7562442008592145
"CCCn1/c(=N/C(=O)CC)sc2c(OC)ccc(OC)c21
",2.9673,0.8448063067209999,2.5052338061085635
"C=CCNC(=S)NNC(=O)c1csc(-c2ccsc2)n1
",2.1665,0.458379253792,2.6540655929622883
"Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C)n2)c(Br)c1
",3.79924,0.414666359214,3.4315144941707985
"CCOC(=O)c1ccc(N2CCN(c3ccc(Br)cn3)CC2)nc1
",2.7424,0.74366254016,2.0874107304114218
"C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O
",4.0829,0.411437175534,2.949870034613962
"Cc1cc(NC(=O)C(=O)NC[C@H]2CC[NH+](C)C2)ccc1OC(C)C
",0.37152,0.696636813822,3.8891783175179433
"COc1ccccc1C(=O)NNC(=O)CNc1nc2ccccc2s1
",2.178,0.611475640526,2.0279377746381826
"C=CCCCOc1ccc(C(=O)[O-])cc1[N+](=O)[O-]
",1.3033,0.31809995192400004,2.666706163825509
"Cc1c(Cl)cccc1NC(=O)c1occc1COc1ccccc1
",5.07272,0.675782310653,1.9706715999766384
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)CCCC(C)C
",2.19962,0.8593986504469999,4.426487371684979
"CC[C@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)N1CCN(C)CC1
",3.8872,0.607919713343,3.277130933531465
"CNC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2COC)CC1
",1.7036,0.666146570818,2.216331427804663
"CCN(c1nc2ccc(F)cn2n1)[C@H]1CC[NH2+]C1
",0.0304,0.859474219977,4.525885064958612
"CCc1c(C(=O)CNc2ccccc2C)[nH]c(C)c1C(C)=O
",3.69134,0.777455578712,2.3198910494944496
"CCONC(=O)CN(C)c1ccccc1[N+](=O)[O-]
",1.0987,0.613756594287,2.4141466661802973
"COc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)C(C)C
",2.7805,0.89423789787,2.5020779077132382
"COC(=O)[C@@H](CNC(=O)c1ccn2cncc2c1)Oc1ccc(F)cc1
",1.8238,0.685456152539,3.054081416931876
"Cc1ncsc1CNC(=O)[C@H](C)CC1CCCC1
",3.28412,0.873235611593,2.9426451937438536
"CC1(C)CSC[C@H](Nc2cc(Cl)ccc2-n2cccn2)C1
",4.4693,0.865033782944,3.3215282298130653
"O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC2(CCCC2)c2c(F)cccc21
",1.3701,0.8376821974009999,4.333988860199346
"COc1ccc(CNC(=O)CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1
",-1.0801,0.6012229221500001,2.964398169955377
"CN1CCO[C@@H](Cn2cc(C[NH3+])c3cccnc32)C1
",0.1088,0.8756238328270001,3.6517869794788407
"O=C(CS(=O)(=O)Cc1noc(C2CC2)n1)Nc1ccc(F)c(F)c1
",1.7787,0.851514051812,2.471795741052956
"N#Cc1cccc(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCCCC4)c2)c1
",3.93728,0.646351528983,3.212436604491724
"O=C(CSCc1ccccc1)N(Cc1ccsc1)C1CC1
",4.1725,0.733821342787,2.174260518288412
"Cc1nn(CN2CCN(c3cccc(Cl)c3)CC2)c(=S)n1Cc1ccccc1
",4.20391,0.562748545085,2.2543682284233477
"CC(C)C[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)CN2C1=O
",1.9492,0.8199150247750001,3.3396885852868063
"CC(C)(C)Sc1ccc(NC(=O)NCC2(O)CCCCCC2)cc1
",4.784,0.516797396846,2.405011219604255
"Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3F)cc21
",3.6504,0.689974019449,2.2945615444105307
"C[C@@]1(C(=O)NCc2ccc(F)cc2)Cn2nc(-c3cccs3)cc2C(=O)N1c1ccc(F)cc1
",4.6253,0.434938501913,3.0458180253566494
"O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.97,0.868802504192,1.6716774550282132
"COc1ccc(C[NH2+]Cc2c[nH]nc2-c2ccc(C)cc2)cc1OC
",2.6659200000000003,0.693379480628,3.1042781592535658
"COc1cccc(C(=O)NC(C)(C)c2nc(C)cs2)c1F
",3.26432,0.927365407616,2.5159164949260973
"Cc1ccc(NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C
",3.41574,0.839728490193,2.0211658217414983
"CC(C)(C)C(=O)N1CCCC[C@H]1[C@H]1CCCCC1=O
",3.1729,0.7195639158830001,3.080943461893755
"C[S@@](=O)c1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-]
",2.2212,0.507654816882,3.54522242454109
"O=C(Nc1ccc2c(c1)COC2)c1cccc2c3c([nH]c12)CCCC3
",4.3292,0.7031727877959999,2.442773689399095
"CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](O)[C@@]3(C)CC[C@]12C3
",5.1702,0.627270772409,5.792553164221975
"C[C@@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)Nc1ccc(Br)cc1
",4.1975,0.580658248364,2.4960819343982763
"Cc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1
",1.37702,0.8524255997589999,2.0448144706345985
"O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCN(C(=O)c2cccs2)CC1
",4.3229,0.564703401337,2.2643212475923007
"Cc1nnc(-c2ccccc2/C=C/c2ccccc2)o1
",4.21542,0.636992629144,2.0832777249872656
"CN(C)[C@H](CNC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1cccs1
",4.391,0.497528720428,2.6875339265065183
"Cc1ccc(CNC(=O)[C@H]2SC(=S)n3c2nc(=O)c2cc(Cl)ccc23)cc1
",3.59562,0.64547348173,3.1681421906521168
"C[NH+](Cc1csc([N+](=O)[O-])c1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",1.0268,0.653278791795,4.74945462057048
"N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1
",4.19908,0.866809040781,2.8706920943599123
"Cc1ccc(C[C@H](Br)c2ccc(Cl)cc2Cl)nc1
",5.37552,0.6591467720149999,2.7233511122958878
"Cc1nnsc1C(=O)N1CCC[C@@]2(CCC(=O)N(CCC(C)C)C2)C1
",2.73742,0.819619768528,3.70408638900437
"CN(Cc1noc(C2CC2)n1)[C@@H]1CCN(Cc2nnnn2C2CC2)C1
",0.9747,0.744653252931,3.284213922480617
"COCCC1(C[NH2+]Cc2c(C)cccc2C)CC1
",2.1835400000000003,0.7885946824969999,3.42739204137653
"C[C@H](NC(=O)c1cccnc1OCC(F)F)[C@H]1CCCO1
",2.0228,0.877212027921,3.2513815246202813
"Cc1nc2c(c(C)c1CC(=O)NC[C@H](c1ccccc1)C(C)C)c(=O)[nH]n2C
",2.9769400000000004,0.6830975921960001,3.1183931330645382
"CC[NH+]1CCN([C@@H](C)CNC(=O)c2ccc(C3CCCCC3)cc2)CC1
",2.073,0.820392120802,3.5861036373060964
"COC(=O)[C@@H]1NS(=O)(=O)c2ccsc2C1=O
",-0.2357,0.575313656293,3.8194751598633983
"C[C@H](C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.1625,0.834890038763,2.179133175767633
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H](C)CCc1ccc(O)cc1
",3.5848,0.746471843404,3.040488705043733
"CCN(C)S(=O)(=O)c1ccc(C[NH2+]C)cc1F
",0.1593,0.841760094909,3.265709658763633
"N#CC1(C#N)[C@H](C(N)=O)[C@@H]1c1ccc(F)cc1
",1.05796,0.8324997192839999,3.3938314629574133
"COCC1CC[NH+](Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1
",2.41452,0.895807213659,3.4890389125873043
"Cc1ccc(OCC(=O)N[C@@H]2CCCC[C@H]2C)c(C)c1
",3.3771400000000003,0.896871477831,2.545282862365914
"CC(=O)N(C)c1cccc(NC(=O)C(=O)NCc2cccc(Cl)c2)c1
",2.5776,0.8214637660699999,2.0551040789860053
"CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1cc(C)c(OC)cc1C)[NH2+]C2
",4.06654,0.645568281923,3.6718147507163734
"O=Cc1ccc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])c1
",3.6676,0.428370914315,2.8176014834599417
"Cc1cc2c(SCC(=O)c3ccc(Cl)s3)ncnc2s1
",4.68962,0.374964250309,2.576884216444069
"NC(=O)c1cc(NC(=O)NNc2ccccc2F)ccc1F
",2.2123,0.65384433144,2.0413500911085727
"Cc1ccc(O[C@@H](C)C(=O)NNC(=O)C(C)(C)C)c(Br)c1
",2.7183200000000003,0.813892662192,2.6510630549878904
"Cc1cccc(-n2ncc(C(=O)Nc3ccccc3)c2C2CC[NH2+]CC2)c1
",2.8738200000000003,0.7446957909559999,2.920154394165188
"COc1ccc(C(=O)N(Cc2ccco2)Cc2c(F)cccc2Cl)cc1
",4.9233,0.588999576871,2.0297220050561773
"Cc1noc(CCC(=O)NC[C@@H]2C[C@]23CCc2ccccc23)n1
",2.33092,0.921138418002,3.7878378303362616
"O=C(C[C@@H]1C=CCC1)Nc1ccc(-n2cncn2)nc1
",1.9571,0.865824492758,2.987611565137392
"COc1cc(/C=C/C(=O)Nc2nnc(Cc3ccccc3)s2)cc2c1OCCO2
",3.5606,0.611986793216,2.435021120616246
"N#Cc1cccc(NC(=O)CSc2cc(NCc3ccc(Cl)cc3)ncn2)c1
",4.3445800000000006,0.426479523605,2.2825511344062512
"CCC1=C(C(=O)OC)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1
",3.0613,0.644332833103,3.014279816597907
"CC(C)n1nnnc1S[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1
",2.6181,0.639146371679,3.049951490194593
"NC(=[NH2+])Sc1cn(Cc2ccc(Cl)cc2)c2ccccc12
",2.5089,0.442431139307,2.6124690050475525
"O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
",3.0901,0.684896773175,3.985420451836335
"O=C(Cc1csc(-c2ccccn2)n1)NCC1(c2ccccc2)CC1
",3.5956,0.721229217631,2.287544386861573
"Cc1ocnc1CNC(=O)N[C@H]1CCOc2c(Cl)cccc21
",2.95942,0.902254641226,3.2556154390951253
"CC(C)NC(=O)c1ccc2c(c1)NC(=O)CS2
",1.869,0.8475094509890001,2.2118914590909657
"COc1ccc(C2(CNC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CCOCC2)cc1
",3.22112,0.764280572136,2.7899160225770707
"C[C@@H](Cc1ccccn1)n1cnc2c(F)cccc2c1=O
",2.7343,0.738507791841,2.763445152889989
"CCCc1cc(NC(=O)C(=O)NCc2ccccc2Cl)n(C)n1
",2.2809,0.825139732252,2.2730803979738337
"CC1(C)CCC[C@]2(C[NH+]=C(N)N2c2cccc(Br)c2)C1
",2.0034,0.8274680484010001,4.482094464702682
"COc1ccc(Cc2nc(C)c(CC(=O)[O-])c(=O)[nH]2)cc1OC
",-0.02128,0.826028486056,2.7006716411057017
"CCCCN(C)c1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
",3.4131,0.460190662496,2.5476388114353714
"N#CC(C#N)=CNCCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",0.70426,0.354602256997,4.841394132752686
"COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(C)cc2)cc1
",2.86532,0.8224680965860001,2.0710545890310765
"CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)C1CCCCC1
",3.9254,0.7657923239300001,2.7371124738448973
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
",3.2186,0.814860693271,2.8409867091263337
"CC(C)[C@H](CO)NS(=O)(=O)c1ccsc1C(=O)[O-]
",-0.5932,0.758670209962,3.4980494298081632
"CC(C)[NH2+]CC1CC[NH+](CCSc2ccccc2)CC1
",1.0454,0.730513936238,4.414017917407354
"C[C@@H](CS(C)(=O)=O)[NH2+][C@H]1CCCOc2c(Br)cccc21
",1.6593,0.8926248203110001,4.251850679548733
"Cc1n[nH]cc1NC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1
",2.96232,0.642228688521,2.2615130715485474
"O=C(Nc1cccc(-n2ccnc2)c1)c1cc(-c2ccco2)on1
",3.3726,0.610815588577,2.3599121105989016
"Cc1nn(CN2CCN(C(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-]
",1.82364,0.628696176826,2.1445861812315883
"COc1ccc(C)cc1NC(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
",4.17886,0.603975095978,2.8391180081894145
"Cc1ccc(NC(=O)[C@]2(C)CC2(Cl)Cl)cc1C
",3.82584,0.78916812388,2.6190818905221533
"Cc1ccc(-c2nnn(-c3ncnc4c3oc3ccccc34)n2)cc1
",3.32712,0.485250714603,2.4616568494822566
"O=C(Nc1cccc(Cl)c1)N1CCC[C@@H](OCc2cccc(F)c2F)C1
",4.8313,0.788798086883,2.609994098844558
"Cc1ccc([C@H](CNCc2ccc(CO)o2)N2CCOCC2)s1
",2.30492,0.8137721374269999,3.0380226372341816
"Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
",4.58972,0.5093423801420001,2.8713390040411326
"CCCOc1cc(CNC(=O)c2csnn2)ccn1
",1.6519,0.876337981092,2.429313838629412
"O=C(c1ccc[nH]c1=O)N1CCC[C@H](CCc2ccc(F)cc2)C1
",2.999,0.928194765075,2.571409453504696
"O=C(NC[C@H]1CCCO1)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.4421,0.896718734666,3.1962288781395127
"O=C(NCc1ccc(Cl)c(Cl)c1)c1ccncc1
",3.3184,0.920577385294,1.6977774169421416
"C[C@@H]1C[C@@H](C)CN(c2ccnc(SCC(=O)NC3CCCCC3)n2)C1
",3.4999,0.627202838441,3.111655665788483
"Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)n1
",3.64364,0.570115750184,2.3882779861295216
"CCc1nnc(NC(=O)Cc2ccc3c(c2)CCCC3)s1
",3.1605,0.930274219192,2.1674849823489417
"O=C(N/N=C\c1c(F)cccc1Cl)c1ccccn1
",2.638,0.6902071823999999,2.0836361230116967
"Cc1cnc(S(=O)(=O)CCCC(=O)Nc2c(C)cccc2C)nc1
",2.59446,0.809273916241,2.3510321046893186
"NC1=c2cc(Br)ccc2=[NH+]C1
",-1.7702,0.556920633613,4.356625150193011
"Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)C[NH+](C)Cc2cccnc2)c1
",2.0926400000000003,0.66406672046,3.9725612441031615
"Cc1cnn(C[C@@H]2CCCCN2C(=O)[C@H]2CCCO2)c1
",1.7516200000000002,0.851761943186,3.22676591465845
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)NC[C@@H](C)C(=O)[O-]
",-1.7765,0.682665129186,5.4346918853112385
"Cc1nsc(N2CCC[NH+](Cc3ncccc3C)CC2)n1
",0.84514,0.927311792207,4.2573787216163455
"CC(C)CNC(=O)NC(=O)[C@H](C)[NH2+]CC1(N2CCSCC2)CCCC1
",0.7817,0.628241015571,3.9689929884146817
"CSCC(=O)NNC(=O)c1cncc2ccccc12
",1.3588,0.838719943866,2.1850540717296454
"C[C@H](CO)NC(=O)c1ccc(F)c(F)c1F
",1.2145,0.7802378229260001,2.543297700113845
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)s1
",2.39722,0.893473502142,2.4236940998969114
"NC(=O)[C@H]1CCC[NH+](CCCNc2nccc(C(F)(F)F)n2)C1
",0.0776,0.661703893326,4.413491558354903
"C/C(=N/O)c1ccc2c3ccccc3n(C)c2c1
",3.5297,0.3837028653140001,2.0958190459014183
"CNC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)c1
",0.8247,0.732710198821,3.6977099802480327
"CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)C1CC=CC1
",3.4339,0.8138163722499999,2.5256734124686684
"Cc1ccc(CC(=O)Nc2sc(C)c(C)c2C(N)=O)s1
",3.01496,0.901270380426,2.321646564622206
"Cc1cc([N+](=O)[O-])cnc1Nc1cnn(CC(=O)NCCO)c1
",0.34682,0.5055121548979999,2.55100299412768
"CC(=O)Nc1ccc(C(=O)/C=C2\NCCc3cc4c(cc32)OCO4)cc1
",2.7432,0.654053774948,2.4915421048482767
"COc1cc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc(OC)c1OC
",4.8781,0.624203056407,2.010778998275269
"CC[C@@H](C)[C@@H](Cl)c1cc(C)c(F)cc1F
",4.59922,0.6389769226609999,3.207283258474929
"CS[C@H]1CC[C@H](NC(=O)N[C@@H](C)Cn2cc[nH+]c2)C1
",1.274,0.8647178648039999,4.783134572542721
"CCc1ccc2[nH]c(O)c(/N=N/C3=NC(=O)CS3)c2c1
",3.149,0.8201746998459999,3.3468664026788884
"CCc1ccc(-c2nc(C)c(C(=O)Nc3ccc(NC(C)=O)cc3)s2)cc1
",4.89162,0.634192909413,1.9268494436194
"O=C(NCCc1cc(Br)ccc1F)C1CCC1
",3.047,0.8991945972450001,1.8626295932971857
"O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CC[NH+]2CCC[C@H]2C1
",0.3374,0.6851589568909999,4.2133589307395045
"Cc1nonc1CN(C)c1nccc(CCC(F)(F)F)n1
",2.2993200000000003,0.8452426790700001,3.0049510474878725
"Cc1cn(CC(=O)N2C[C@H](C(N)=O)CC[C@H]2C)c2ccccc12
",2.06212,0.946379056759,3.0099653564318274
"Cc1ccc(F)c(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c1
",3.53622,0.75958652611,2.6793289549833244
"NC(=O)c1cc([N+](=O)[O-])ccc1O[C@H]1CCC[C@@H]([NH3+])C1
",0.6256,0.6309580092379999,3.6479292809473343
"Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nnn[n-]3)c(Cl)cc12
",3.06682,0.484488233989,3.1975857251516304
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H](c2nnc(-c3ccccn3)o2)C1
",2.4711,0.623221488691,2.9564414393218854
"COc1ccccc1CN(C(=S)Nc1ccc(Cl)cc1C)C1CC[NH+](C)CC1
",3.53312,0.709617859789,3.1395684015273173
"CC[C@H](C)NC(=O)[C@@H](Sc1ncnc2ccsc12)C(C)C
",3.7227,0.631583868196,3.40075129938088
"CCOc1ccc(S(=O)(=O)N[C@@H](C)Cc2cccs2)cc1F
",3.1954,0.827418667706,2.5745548013721926
"NC(=O)CN1CCN([C@H]2CC(=O)N(CCc3ccccc3)C2=O)CC1
",-0.5405,0.728871524942,2.6222340470743326
"CCc1cc2c(N3CCC[C@H]3c3nncn3CC(C)C)ncnc2s1
",3.8427,0.67307996157,3.350104307096002
"CCC(CC)(NC(=O)N[C@H]1CCCNC1=O)C(=O)[O-]
",-1.1271,0.618059824553,3.655002693176908
"Cc1ccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCC(C)CC4)o3)c3ccccc32)cc1F
",3.5923199999999995,0.447729394295,3.3248770107903654
"O=C(NCCCO[C@@H]1CCOC1)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.0461,0.771106047623,3.618232429990412
"C[C@@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1Br
",3.8501,0.738023812108,2.7519517196328374
"Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1
",2.65146,0.594467997832,2.41616061061551
"COc1ccccc1[C@@H]1C[NH+](Cc2cc(C(C)=O)cn2C)C[C@H]1C(=O)[O-]
",-0.2153,0.750809868671,4.6287048620716105
"Cc1ccc(C(=O)CCC(=O)Nc2cc(F)ccc2Cl)s1
",4.45062,0.789756944261,1.9990494559759355
"Cn1c(CCc2cccc(NC(=O)Nc3ccccc3)c2)nc2ccccc21
",5.0025,0.497507326603,1.9216553870641635
"Cc1ccc([C@H](C)NC(=O)N(C)CCS(C)(=O)=O)cc1F
",1.88112,0.907439733728,2.7272068312116677
"Oc1ccccc1N1CC[NH+](Cc2nc(Cc3ccccc3)no2)CC1
",1.2711,0.733104810955,3.239134384568556
"Fc1cccc([C@@H](NCc2nnsc2Cl)c2ccccc2)c1
",4.2098,0.7295451463179999,2.7544031107984233
"O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@H](c2nc3ccccc3o2)C1
",5.0683,0.542666545629,2.863482522355113
"COC(=O)C[C@H](NC(=O)N1CC[NH+]2CCC[C@@H]2C1)C(=O)[O-]
",-3.2595,0.545934112037,5.1296739002019205
"CCN(Cc1ccccn1)[C@@H]1CCC[C@H]([NH2+]C)C1
",1.4079,0.8632743602940001,3.9734566899232817
"COc1cccc([C@@H]2Nc3ccccc3C(=O)N2OC(C)=O)c1
",2.7398,0.93872714671,2.8949995302837253
"Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)c2ccc(Br)cc2)c1=O
",1.8725,0.827824460213,2.1390638414130816
"O=C1NCCN(C(=O)CCc2ccccc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1
",1.6851,0.757128623091,2.6490310664170327
"COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1
",1.6061,0.51740822382,4.3927773318576495
"O=C1CC[C@@H](C(=O)N2CSC[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)N1
",0.5339,0.829387032293,3.2901152811730983
"O=S(=O)(c1cccs1)N1CCN(c2ccc(-c3cccnc3)nn2)CC1
",2.111,0.684884893684,2.2968655218523235
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)s1
",4.5797,0.569704308625,2.1098831907519955
"FC(F)n1ccnc1CN1CC[NH+](CCN2CCOCC2)CC1
",-0.6891,0.782264035683,3.79520659272125
"CC(C)C[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12
",1.3645,0.758965799404,5.083539236970355
"COCCn1ccc2ccc(NC(=O)C[C@H]3C=CCC3)cc21
",3.5825,0.807891726868,2.8730971011830384
"Cc1cc(N[C@@H](C)[C@H](C)CO)nc(-c2ccccn2)n1
",2.27582,0.875132610309,3.2240509942340463
"C[NH+]1CCN(c2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3s2)CC1
",3.0152,0.6006392425429999,3.091752843807962
"Cc1ccc([C@H]2CN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCO2)c(C)c1
",1.57344,0.8845608327429999,3.221810798469826
"C[C@@H](OC(=O)[C@@H]1CSC2(CCCC2)C(=O)N1)C(=O)NCc1ccccc1Cl
",2.4323,0.727993353806,3.9401366000210434
"Cc1ccc(NC(=O)C(=O)NCc2ccc(F)c(C)c2)c(Cl)n1
",2.7458400000000003,0.665448845872,2.1671133993474587
"CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)ccc21
",3.4208,0.600664076291,2.1791206439654047
"N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccccn2)s1
",3.97618,0.59130244492,2.579808928484334
"COc1ncc(C(=O)N2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)CC2)cn1
",3.009,0.806911840908,3.975329286525853
"COc1c(CNc2ccc(N3CCCC3)cc2C)c(C)nn1C
",3.2578400000000003,0.904663177496,2.3036846250448395
"Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Cl)cc1Cl)nn2C
",3.80102,0.7313549749860001,2.1155929438501584
"Cc1cc(Cl)c([N+](=O)[O-])cc1NC(=O)CCn1cc[nH+]c1C(C)C
",3.32442,0.62729308843,3.3250858217414976
"CC(C)c1nc(C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)n[nH]1
",0.2114,0.8576616710539999,4.569788999043837
"COc1cccc([C@H]2C[C@H]2C(=O)Oc2cccc(-n3cccn3)c2)c1
",3.59,0.515303648004,2.9528853022479136
"CC[C@H](C)C[NH+](C)[C@@H]1CC[C@@](CO)([NH2+]C)C1
",-0.976,0.566569187308,6.233581719276915
"CN(C[C@@H]1CC[NH+](C)C1)C(=O)NCc1ccnc(OCC(F)F)c1
",0.4015,0.769911841812,4.33554581569141
"CCNC(=O)N1CC[C@@H](NC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)C1
",2.3598,0.699042696214,3.4443439389946864
"CC(C)OC(=O)c1cccc(-c2ccc([C@H]3[NH2+][C@H](C(=O)[O-])C(C)(C)S3)o2)c1
",1.7177,0.7885429195270001,4.2425038321983015
"C[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H](C)c1ccc(OC(F)F)cc1
",3.6754,0.670063331857,2.6626809299114
"C[C@@H](C[NH+]1CCCCC1)NC(=O)c1n[nH]c(C2CC2)n1
",-0.1308,0.724189325923,4.501779190197436
"COc1ncccc1C(=O)N1CCCSC[C@H]1CN1CCOCC1
",1.3701,0.8254592047229999,3.0214481826016844
"C[NH+](C)CCOc1ccc(CNC(=O)[C@@H]2COc3ccc(F)cc3C2)cc1
",1.2165,0.776644303501,3.3168713903997387
"O=[N+]([O-])c1ccc(NC[C@@H]2COc3ccccc3O2)nc1
",2.2417,0.686841841127,2.7169759473414388
"COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)cc1S(=O)(=O)N1CCCC1
",3.0683,0.616175409168,2.4678156202969053
"Cc1nnc(-c2ccc(C(=O)N3CC[C@H](C[NH+]4CCCCC4)C3)cc2)o1
",1.57592,0.91253347087,3.7609009814356518
"FC(F)(F)c1cc(-c2ccncc2)nc2c(-c3cccc(Cl)c3)cnn12
",5.1305,0.469061611895,2.377279177613349
"CC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2F)c1
",3.4808,0.704828047818,1.9912752099403672
"CC[C@H]([NH3+])C(=O)N1CCC(Cn2cc(-c3ccc(C)cc3)nn2)CC1
",1.51262,0.903025378099,3.2561070698262284
"CCCN1CCc2cc(-c3cncn3[C@@H](C)Cc3c(C)nn(C)c3C)ccc21
",4.47664,0.6082211861,3.312404675952031
"Cc1cc(C)cc(C[S@](=O)Cc2coc(-c3cccc(Cl)c3)n2)c1
",5.06074,0.613020730216,3.020156010655984
"O=C(c1cc(Cl)sc1Cl)N1CCN(c2cc[nH+]cc2)CC1
",2.8314,0.8351987588449999,3.2968774665860154
"CN(C)/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
",2.7462,0.625389779985,2.212161692621814
"Cc1cc(F)ccc1/C=C1\SC(=S)N([C@H](C)[C@H]2CCCO2)C1=O
",3.90282,0.589973600105,3.4101192025856726
"O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
",1.8832,0.834715363821,3.049618526957241
"C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
",2.323,0.929559962518,3.16074488364086
"CC(=O)Nc1cccc(NC(=O)C(=O)NCC[NH+]2CCCC[C@@H]2C)c1C
",0.46542,0.5864533799539999,3.966033919075501
"Cc1nc2ccc(C(=O)N[C@@H]3COc4ccccc4C3)cc2nc1C
",2.98014,0.775176531135,2.674623537865232
"CCCN[C@]1(C#N)CC[C@H](N2C[C@H](C)OC[C@@H]2C)C1
",1.91008,0.848403719394,4.2410373094701805
"CCOc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Cl)c2C)cc1
",3.83804,0.577872440714,2.1320421646063217
"CS[C@H]1CC[C@@H](NC(=O)NCC2(Sc3ccccc3)CC2)C1
",3.8946,0.800664814124,3.617438501084311
"CC(C)C(=O)N1CCC[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)C1
",3.4183,0.878978399649,2.5620040808516578
"O=C(Nc1ccc(O)cc1)c1ccsc1
",2.7060000000000004,0.75934115561,1.7610268576232393
"CN(C)C(=O)Nc1cccc(CNS(=O)(=O)CC2CCC2)c1
",1.9996,0.8437731080609999,2.2370379725713723
"O=C1N[C@@H](C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)CS1
",2.7807,0.905163764254,3.042618229813065
"CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[NH+](Cc2ccccc2)CC4)cc1
",3.6707,0.399880196183,3.599182097086709
"CC[C@H](C)[C@H]1OCCC[C@H]1C(=O)[O-]
",0.5776,0.658132323274,4.1244564412980935
"Cc1cc(C)cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=N[C@@H]23)c1
",0.60154,0.7981190672139999,4.874750142502704
"CC1CCC([C@@H](O)[C@H]2CCOC2)([NH+](C)C)CC1
",0.4772,0.770043283207,4.716472116198714
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl
",1.5271,0.657385337319,3.7552673475599887
"CC[NH+](Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C1CCCCC1
",2.9429,0.412124366948,4.068963026738424
"Cc1nc(NC(=O)c2ccc3ccccc3n2)sc1SCC(N)=O
",2.8294200000000003,0.678845402861,2.3445199080624164
"Cc1cc(C)c(NC(=O)CNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c(C)c1
",4.82828,0.437363612914,2.3652609645221254
"N#Cc1ccc(NC[C@H](O)COc2ccc(I)cc2)nc1
",2.40968,0.735227052061,2.7425974605823
"COCCCS(=O)(=O)/N=C(\[O-])c1cnn(C(C)C)c1C
",0.24562,0.418209827652,3.401165142270973
"COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)Nc2cccc(OC)c2)cc1
",3.059,0.743816164237,2.366597278816858
"O=C(c1ccc(Cl)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",3.6815,0.817938769378,2.8008958863731017
"C[C@@H](C(=O)NCCC1=CCCCC1)n1nc(-c2ccc(F)cc2)ccc1=O
",3.6171,0.771029399991,2.8241910707194187
"COc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(S(C)(=O)=O)C2
",1.1201,0.8249777056290001,3.780792926129888
"Cc1ccc(CCN(C)CC[NH+]2CCCC2)cc1
",1.14802,0.802273842957,3.4971967869386607
"CC1(C)CC(=O)C2=C(C1)N[C@@H]1N=NC(O)=C1[C@H]2c1ccc2c(c1)OCO2
",3.3068,0.7937901089689999,4.127694470011052
"C[C@H]1C[C@@H](N(C)CC(=O)N2CCOCC2)CC[NH+]1C
",-1.1574,0.7407764830169999,4.462219671720273
"Cc1nn(C)c2nc(NC[C@H](c3ccncc3)N3CCOCC3)sc12
",2.21862,0.75627054695,3.1855165831760845
"CC[NH2+]C[C@@H](C)C(=O)N[C@@H](C)c1ccc(C)c(F)c1
",1.53072,0.814071093631,3.753496472683868
"N#Cc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1C(F)(F)F
",3.87188,0.832555347437,2.893292314693703
"Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC(c2nc3ccccc3s2)CC1)C(C)C
",4.76532,0.600456936726,2.6515426136825955
"CC(C)OCCS(=O)(=O)N[C@@H]1CCCCC[C@H]1[NH3+]
",0.274,0.7010687843619999,3.891187712746612
"Cc1ccc2nc(COc3ccc(C(=O)N4CCC[C@@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1
",5.11782,0.3755883884440001,2.9347638103330316
"CCC(CC)C(=O)Nc1cccc2ccccc12
",4.2145,0.8190302567960001,1.724815425991915
"CS(=O)(=O)N1CCC[C@@H](Cc2cncc(-c3ccc(F)cc3)n2)C1
",2.4968,0.849778690714,2.8311091780767974
"COc1ccccc1OCC(=O)N/N=C/c1ccccc1
",2.2243,0.655063735975,1.6880221828533557
"Cc1ccc(SC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1
",4.22032,0.7571412841609999,2.4767293058712365
"Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCC[NH+]2Cc2ccccc2)n1
",-0.27426,0.6361459777390001,4.0901396665821945
"C[C@H]1C[C@@H]1NC(=O)CCCOc1ccccc1Cl
",3.0236,0.796130337029,2.5829667017576003
"CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)Cc4ccccc4)[C@@H](C)[C@@H]3[C@H]2O)CC1
",4.4318,0.642722405455,4.0547008314968815
"COCCCC(=O)N1CCC[C@@H](c2nc3ccccc3n2C(C)C)C1
",3.7498,0.7287943467199999,2.7222305801187527
"CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4sccc4[C@H]3C)nc12
",4.22849,0.4409002810100001,3.256719799669499
"COc1cc(C2=N/C(=C\c3ccccc3C(F)(F)F)C(=O)O2)cc(OC)c1OC
",4.0757,0.531738985618,2.471091267675071
"OC[C@@H](Br)C(F)(F)Br
",1.7299,0.749380713854,4.183479417428609
"CC(C)[NH+]1CCC(C(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cc2)CC1
",2.5082,0.8037168215100001,3.6736614877936375
"COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)N1CCOCC1
",0.3695,0.713531202452,3.5008153551048777
"c1ccc(C[C@H]([NH2+]CCc2nc[nH]n2)C2CCCCC2)cc1
",2.1022,0.825695287096,3.9949320225117098
"CC[C@@H](Cl)[C@@H](C)c1ccc2c(c1)OCCCO2
",3.9688,0.7339806894249999,3.159450819144704
"CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1
",2.8812,0.699167154964,3.1397904750099617
"CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21
",2.26682,0.648444990026,2.168109346453408
"C[C@@H]1C[C@H]([NH3+])CN(S(=O)(=O)CCCC(=O)[O-])C1
",-2.2014,0.645031968186,4.551548319144703
"O=C1NCCCC[C@@H]1c1cccc(OCc2ccccc2)c1
",3.6493,0.910023713574,2.446525126330968
"C[C@H]1C[C@@H](NCCc2nc3cc(F)ccc3n2C)C[NH+]1C
",0.52,0.878276448581,4.320416906990573
"Cc1ccc(S(=O)(=O)CC(=O)Nc2cc(C(C)C)no2)cc1C
",2.82724,0.9004421539030001,2.4504496985321467
"CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccncc1
",2.8261,0.7993647304170001,3.2478705043608223
"Nc1c(NCc2ccco2)ncnc1Nc1nccs1
",2.464,0.661976960071,2.528225052236289
"C[C@@H](O)C[C@@H](C)CNC(=O)NCc1ccc(-n2ccnc2)cc1
",2.0785,0.7346543090209999,3.054610149331236
"O=c1c2c(nc(SCc3ccccc3)n1-c1ccc(Br)cc1)CCS2
",4.9355,0.414841103842,2.3469045554600982
"O=C1C2=C3CCCC[C@H]3SC2=NCN1Cc1nc2ccccc2c(=O)[nH]1
",2.6073,0.8835861636660001,3.778121224350631
"CC(C)C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ncnn1C
",1.308,0.7336167183910001,2.979310753466532
"CCc1cc(N(C)C)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1
",2.2946,0.527630920538,2.636675177931481
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](Cc1ccccc1)C1CC1
",2.00612,0.92208219133,4.084320575260136
"O=C(Nc1ccc(NC(=O)Nc2ccccc2F)cc1)Nc1ccccc1F
",5.2528,0.478860920886,1.6837707625270433
"CC(=O)NCCNC(=O)NC[C@@H](c1ccccc1)[NH+]1CCC(C)CC1
",0.4778,0.552847354675,3.7870232128381467
"C/C=C(\C)C[NH+]1CC[C@]2(CCCN(Cc3cccc(C)c3)C2=O)C1
",2.35862,0.844612854392,4.6938046710370545
"CC(C)Cc1cc(C(=O)N2CCCC[C@@H]2c2nccs2)on1
",3.697,0.83809424059,3.080358296237984
"O=C1[C@H](NCc2cnc(C3CCC3)s2)CCCN1c1ccccc1F
",3.8349,0.854711956357,2.9685446917113865
"O=C(Cn1ccc2ccccc21)N[C@@H]1CCS(=O)(=O)C1
",0.9446,0.928799305087,2.657789716513225
"CCOC(=O)C1(C)CC[NH+](C[C@@H](O)c2ccccc2C)CC1
",1.27652,0.815125801783,4.020395154461726
"CCOC(=O)C1=C(C)OC(N)=C([N+](=O)[O-])[C@@H]1c1ccccc1
",2.042,0.52067187748,2.91539104349073
"COC(=O)c1ccc(F)c(NC(=O)c2cccnc2SC)c1
",2.9815,0.685783229468,1.9742915791287492
"Cc1ccc(NC(=O)C2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)c(C)c1
",2.78704,0.697317785024,3.0668770094333127
"O=C1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4Cl)C3)ccc2N1
",3.3319,0.680301750908,2.779110798099742
"CC(C)CN1C(=O)C2(CCCC2)[NH2+]C12CCN(C(=O)c1ccoc1)CC2
",1.5863,0.897720254254,4.379511102027684
"N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
",2.35908,0.919091244835,1.622082394317708
"COc1ccc(N[C@@]2(C#N)CS[C@@H](C)C2)cc1
",2.89488,0.885746200241,3.5194508191447036
"Cc1cccc2sc(N[C@H](C)c3cccc(F)c3)nc12
",4.916919999999998,0.707429918771,2.496581619347234
"C[C@H]1Sc2ccc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cc2NC1=O
",4.6204,0.624865025295,2.8969883221109143
"CNS(=O)(=O)CC(=O)N[C@H]1CCCN(c2ccccc2)C1
",0.3208,0.839633437518,2.6244303940894693
"COc1ccc(-c2cnnc(NCCN3CCCCC3=O)n2)cc1F
",2.1107,0.8670543400759999,2.447601236176641
"COc1cc(F)cc(NC(=O)Nc2ccccn2)c1
",2.8733,0.8856332658280001,1.873946379421952
"CC(C)CCNC(=O)[C@H]1CSCN1C(=O)Cc1cccc(F)c1F
",2.5711,0.85035887667,2.9069610497345515
"O=C(NNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2)C1=NN=C(c2ccccc2)C1
",1.819,0.837163233273,4.297100023792224
"CCNC(=O)[C@@H](C)Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1
",3.3458,0.75622869864,3.0125306657884816
"Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cccc(Cl)c1
",3.846,0.30756689913400004,2.3935779438836966
"CC(C)[C@@H]([NH3+])[C@H](C)CCc1ccccc1
",2.5218,0.765365173015,3.326041347665288
"CCCC(=O)N1CCN(c2ccc(Nc3ccc(C)cc3)nn2)CC1
",2.97732,0.89834651536,2.0831377746381796
"CO[C@@H](C[NH2+][C@H]1CCN(C[C@@H]2CCCO2)C[C@@H]1C)c1ccc(F)cc1
",1.966,0.8206640652330001,4.283773165257284
"Cc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)o1
",1.96672,0.779740072577,3.0746875665760487
"CCN(C[C@@H](C)/C(N)=N/O)C(=O)C1(C)CCCC1
",1.7977,0.342512620554,3.333350227680505
"Cc1ccc(C[NH2+]Cc2c(C(=O)[O-])n(Cc3ccccc3)c3ccccc23)cc1
",2.62512,0.530762192786,3.0146374489937533
"CC(C)c1ccc(N(C(=O)c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1
",4.53,0.679605669421,2.921563329613789
"CCCn1c(SCC(=O)NCc2ccc(F)cc2F)nc2ccsc2c1=O
",3.5547,0.467354448578,2.342325152121422
"C[C@H]1CN([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])c2c(F)cccc2Cl)CCO1
",3.5791,0.5549200502939999,3.1188140092527235
"COc1ccc(C[NH+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1O
",1.1107,0.79234669585,4.49670668534781
"COc1cc(C)c([C@H](C)NC(=O)C[C@H]2CCCO2)cc1OC
",2.75852,0.8729315302349999,2.825668801931005
"C[NH2+][C@@H]1CCC[C@H]([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",1.3418,0.8534813737970001,4.684415124303326
"CN(C)C(=O)CCCSc1cccc(N)c1
",2.2293,0.48715045383,2.138731342481199
"CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)[C@H](CNC(=O)OC(C)(C)C)C1
",1.371,0.8126218043019999,2.8263032309666367
"COc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1
",2.7229,0.668871050369,2.1078084827489665
"[N-]=[N+]=NC[C@H](Nc1ccc(Br)cc1)C(=O)[O-]
",1.2898,0.506108431986,3.512666930883075
"C[C@@](O)(c1cccc(F)c1)c1ccc(Cl)cc1F
",3.874,0.8482141481209999,2.5939367072723414
"O=C(OCc1nccn1CC(F)(F)F)[C@@H]1C[C@H]2CC[C@@H]1C2
",2.9248,0.796246351764,4.3168040940991546
"Cc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1
",2.92614,0.6402615653989999,1.795097871444316
"Cc1c(CC(=O)[O-])c(O)oc2cc(=O)cc(O)c1-2
",-0.24338,0.784846695358,3.602382733684223
"COCCNC(=O)C(=O)NCc1ccc(C(C)C)cc1
",1.1888,0.61398206266,1.8471748163704584
"CCCCCN1C(=O)CSC1=S
",2.0369,0.517385677191,2.397107994974272
"Cc1ncc2c(n1)CCC[C@H]2NC(=O)[C@H]1SCCc2ccccc21
",3.30922,0.8958646270880001,3.5932268489864736
"O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1
",-0.9881,0.7480454714749999,3.1208207250366837
"CCOCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
",1.5704,0.808751187128,2.3844528017324884
"Oc1ccc(C[NH2+]C[C@H]2CCCC[C@H]2CCl)cc1
",2.5008,0.790429028925,4.0205123112250565
"CC(C)(C)OC(=O)N1CCc2ncn(Cc3cc(F)c(F)c(F)c3)c(=O)c2C1
",3.0021,0.72607457572,2.644729002152543
"COc1ccc(S(=O)(=O)N2CCCN(CC[NH+](C)C)CC2)cc1
",-0.4639,0.789298674215,2.7591258306661413
"[NH3+][C@]1(C(=O)[O-])CCC[C@@H](Oc2ccc3c(c2)CCC3)C1
",0.2273,0.8784269615520001,4.016704739173318
"COC(=O)CCOc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)cc1
",3.2808,0.825030597779,2.803677618217243
"Cc1cc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)ccc1[N+](=O)[O-]
",3.72812,0.237286091282,2.2971903343076576
"OCc1cccc(-c2ncccn2)c1
",1.6359,0.7815902689390001,1.8427950322212163
"CN(CCCNC(=O)c1ccncc1Cl)c1ccccc1F
",3.1304,0.820370127325,2.124161074308345
"CCC(CC)n1ccc(C[C@@H]([NH3+])[C@H]2C[NH+](C)CCN2C)n1
",-0.7741,0.756835077818,5.315651619034811
"CC(C)C[C@@H](O)CNC(=O)Nc1ccccc1C(=O)N1C[C@H](C)C[C@@H](C)C1
",3.3332,0.7002203271799999,3.1738776338222685
"CS(=O)(=O)c1cccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1
",3.4213,0.807597397192,1.9950526747291004
"C[C@H]1OCC[C@H]1C(=O)NCc1noc(C(C)(C)C)n1
",1.4083,0.904886971614,3.6042854737280745
"CN(CCOCC1CC1)C(=O)c1cnc([C@@H]2CCCO2)s1
",2.4932,0.725381732147,3.2521359221207584
"C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1
",3.38988,0.5387393172689999,2.4763319226116103
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cccs2)C1
",3.239,0.930284972232,2.246474264644577
"COc1cc(F)cc(CNC(=O)N[C@@H](C)[C@@H](CO)SC)c1
",1.7459,0.721974439368,3.3099912686674915
"CCC[C@@H]([NH2+]C1CCN(C(=O)NC2CCCCC2)CC1)C1CC1
",2.6352,0.7732450888869999,3.708676410326758
"CCOc1cc(C)ccc1NC(=O)c1[nH]nc(C2CC2)c1Cl
",3.89992,0.849058280334,2.4492101163292532
"COC(=O)c1sccc1C[NH+](C)CC(=O)N(C)C
",-0.3624,0.7711364036849999,4.05975984306512
"COc1ccc(-c2noc(CCC(=O)Nc3cccc(O)c3)n2)cc1OC
",3.0307,0.651769404648,2.0432876001996596
"CCN1C(=O)[C@](C)(C(=O)NC[C@@H]2CCCO2)Oc2ccccc21
",1.4858,0.8624851841619999,3.1508430487395205
"c1cnn(C[C@H]2CN(CCCOc3ccc4c(c3)OCO4)CCO2)c1
",1.7817,0.718383147667,2.8731524609421544
"Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3cccc(Cl)c3)c2=O)n1
",3.4636400000000003,0.699727660498,2.471276291121697
"COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1
",3.119,0.825847709687,2.097094852354971
"Cc1cc(C)c(CNC(=O)CC2CC[NH+](C(C)C)CC2)cn1
",1.40804,0.8728481774760001,3.5641682499988634
"CCO[C@H]1C[C@H](NC(=O)Nc2cnccc2C)C1(C)C
",2.71512,0.884927309882,3.2563021480802004
"C[C@@H]1CCN(C(=O)N[C@@H]2c3ccccc3CCC2(C)C)C[C@@H]1O
",3.1124,0.825469740315,3.6000836551971656
"CC(C)(CBr)CN1C(=O)C(C)(C)S1(=O)=O
",1.3581,0.7472823099420001,3.691039979510776
"CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2
",4.7751199999999985,0.285433331846,2.3182689752036456
"CCC(=O)N(C)c1ccccc1C(=O)N[C@H](C)c1nc(C2CCCC2)no1
",3.591,0.8184285661730001,2.944288142069121
"CC(C)[C@@]1(CC2CCOCC2)CCC[NH2+]1
",1.5551,0.761481410486,4.4760769768431325
"OCCC#Cc1cc(F)cc(C[NH+]2CCC[C@H]2CO)c1
",0.0992,0.7024642453409999,4.707511216906111
"O=C(CNc1ccccc1)NNC(=O)CSc1ccc2c(c1)CCC2
",2.5269,0.549216634015,2.1285412256392355
"CCc1nn(C)c(OC)c1CNC(=O)c1cnc(N)c(Cl)c1
",1.5517,0.878174305994,2.62947951103291
"Cc1ccccc1CCN1C(=O)[C@@H](C)NC(=O)[C@H]1C
",1.27292,0.8998572093420001,2.976865651242866
"Cc1nn(-c2ccccc2)c(C)c1CN1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
",1.20814,0.814362180324,4.169267225769389
"COC(=O)c1cncc(NC[C@@H]2CCCC[C@@H]2C)n1
",2.5014,0.8445045009919999,3.138783501341485
"COc1cc(C)ccc1Oc1cncc(CO)n1
",2.07822,0.8981339421950001,2.203713163548477
"COc1ccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1OC
",3.79002,0.7769988332559999,2.154305947162252
"Cc1ccc(C(=O)[C@H]2CSCCS2)cc1C
",3.33474,0.73784329268,3.0568546231907683
"Cc1nc2n(n1)C[C@@H]([NH2+]Cc1cn(-c3ccccc3)nn1)CC2
",0.24562,0.767057744472,3.995642391404505
"O=C(NCCC1=CCCCC1)c1ccccc1O
",3.0125,0.792513550679,2.0307426449268267
"COC(=O)Nc1ccc(Nc2nnc(-c3ccccc3)s2)cc1
",4.127,0.725066175185,1.9223716903102288
"O=C1N(Cc2cccc(F)c2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
",4.3003,0.631555311275,2.326592354789246
"C=CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1
",3.6779,0.418520535159,2.4320102775223376
"O=C1NCCN1[C@H]1CCC[NH+](Cc2cccc(-c3ccncc3)c2)C1
",1.3211,0.893964826872,4.080537422545238
"CCOc1cc([C@@H]2CC(=O)N3CN(c4ccc(Br)cc4)CSC3=C2C#N)ccc1O
",4.772880000000002,0.6415164903180001,3.19428045207384
"C[C@H](NC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)[C@@H](C)CO
",1.7614,0.7698892381710001,3.3585942664609023
"C[C@@H](NC(=O)c1ccc[n+]([O-])c1)c1ccccc1C(F)(F)F
",2.8298,0.695092721841,2.8526056588753463
"CSc1ccc([C@H](Br)c2ccc3c(c2)CCC(=O)N3)cc1
",4.7775,0.601383977465,2.8190328451976807
"CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c(Br)c(C)nn3C)[C@H]2SC1
",-0.47158,0.696624786899,3.9467533393710896
"C=C(C)COCc1nc2ccccc2n1CC(=C)C
",3.7051,0.7161667695110001,2.438842557457754
"CC[C@H](C)[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-]
",0.3193,0.855166675502,3.419489709875521
"O=C([O-])CC[NH+]1CCN(Cc2ccccc2C2CC2)CC1
",-0.5955,0.792355269918,3.8160228512014
"N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccccc3)ccc2[C@H]1c1ccccc1F
",4.66268,0.365657191782,2.8914192205027422
"CNC(=O)[C@H](C)C[NH+](C)Cc1nnc2n(C)c(=O)c3cc(C)ccc3n12
",-0.71358,0.6594834514360001,4.166927391448199
"O=S(=O)(NCc1ccc(-n2cncn2)cc1)c1cccc(Cl)c1
",2.3992,0.7679542983130001,2.043792220526281
"O=C(NCc1ccc2c(c1)OCCCO2)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
",4.0757,0.736068012832,2.7267946349634524
"COC(=O)c1ccc(CN(C)C(=O)Nc2cc(C#N)ccc2Cl)cc1
",3.66218,0.8236328143899999,2.024305416778649
"Cc1[nH]c2ccccc2c1SCCNC(=O)Cc1ccc(F)cc1
",4.06642,0.50463104475,2.1400622354281467
"COC1(C[NH2+][C@H]2CCCOc3cc4c(cc32)CCC4)CCOCC1
",2.148,0.921976363978,4.05158311217915
"COc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(=O)[O-])C2=O)cc1OC
",-0.3938,0.658522420237,2.5454665425514182
"COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c(OC)c1
",3.33782,0.404332554519,2.05028398342939
"CC(C)CCC(=O)N1C[C@H](C)O[C@@H](C)C1
",2.0584,0.7211222056450001,2.8854148561080653
"C[C@@H]1CC[C@@H](O)[C@H]([NH+](C)CCOCC2CC2)C1
",0.4772,0.6779395059919999,4.867556964276353
"Cc1ccc(C[NH2+][C@H](C)CN2CCOC2=O)nc1
",0.29412,0.836204217163,3.981353791028919
"COc1ccccc1CC(=O)Nc1ccncc1
",2.2714,0.896180007664,1.6605870236250502
"CCn1cnnc1S[C@H]1C[C@@H](C)OC1=O
",1.0941,0.733062279032,3.705182328635537
"C[C@H](O)C[C@@H](Cc1cccc(Br)c1)C(=O)[O-]
",1.1286,0.893669400584,3.4052795149780613
"CC(C)N(CC#N)C(=O)CC12CC3CC(CC(C3)C1)C2
",3.35348,0.7240399851100001,3.9277998123841664
"C/C(=N/NC(=O)c1ccc(O)cc1)c1cccs1
",2.6077,0.65604399687,2.0234796793855807
"COc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=O
",1.10468,0.6413835457079999,2.2051141018955587
"COc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)cc1
",3.32724,0.46204257392,2.3711924101623865
"COc1ccc(C)cc1[C@@H](C)[NH2+][C@@H](CO)CC(C)(C)C
",2.42512,0.8403955585959999,3.9501684470642346
"O=C(CS)Nc1ccccn1
",0.9499,0.654937703395,2.1125834628480966
"CC(C)Oc1nc(NCc2ccccn2)ccc1N
",2.4581,0.860997762281,2.2680540717296456
"COc1ccccc1[C@@H](NC(=O)c1ccc2nncn2c1)C(C)(C)C
",3.2551,0.7798067352789999,2.9575096917113846
"CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(F)c2)NC(=O)N1
",3.9899,0.798052716576,2.5913682514880225
"O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(OC[C@H]2CCCO2)c1
",4.1932,0.786417863458,2.4405033584317053
"Cc1cc(C(=O)OCc2cc(-c3ccc4c(c3)O[C@H](C)C4)on2)no1
",3.31842,0.661185242886,3.038456230172925
"Cn1cc(C#N)c(=O)n(C[C@H](O)c2ccc(OC(F)(F)F)cc2)c1=O
",1.05088,0.89625776406,3.0096181417687924
"Cc1nc(C)c(C[NH2+]C[C@H](C(C)C)N2CCOCC2)s1
",1.18014,0.8680319121660001,3.9397015586184883
"C[C@@](N)(C(=O)NCCC(=O)N1CCCC1)C(F)(F)F
",0.3948,0.7997246059309999,2.9652581682900307
"CO[C@@H]1CC[C@@H]2OCCN(CCN3CCCc4ccccc43)[C@@H]2C1
",2.7075,0.8435070449619999,3.501218577464705
"CCCC[C@@H](C(=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1)N1CCCS1(=O)=O
",1.1259,0.59796605812,3.5072023634489327
"C[NH+](C)[C@@H]1CCC[C@@H](NC(=O)NCc2cc(=O)[nH]c3ccccc23)C1
",0.7829999999999999,0.6730040286810001,3.814576657121093
"O=C(C[C@@H]1CSc2nccc(=O)n21)Nc1ccccn1
",1.3139,0.8714798960529999,3.0300743039765785
"CC(C)(C)C(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O
",2.0141,0.856627553689,2.3065155971496587
"CCCn1nc(C(=O)N2Cc3ccccc3N(C)C[C@@H]2C)ccc1=O
",2.134,0.861996059302,2.9263795818212746
"Cc1ccc2[nH]nc(C(=O)NCc3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)oc3C)c2c1
",4.94594,0.292842037495,2.388635807688153
"O=C(CCc1nncn1-c1ccccc1)Nc1cccnc1Cl
",2.887,0.7254209335259999,2.2035912081058657
"COc1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1OC
",2.676,0.788040849861,2.305785566640683
"CC(C)[NH+]1CCN(Cc2ccncc2)C[C@@H]1CCO
",-0.0585,0.806247177291,4.2608681167261
"O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)C1(c2ccccc2)CC1
",3.9555,0.8685739648540001,3.0348387893206663
"c1nc(CCN2CCC[NH+]3CCCC[C@@H]3C2)cs1
",0.8287,0.888466420144,4.726575624834526
"COc1ccc(-c2n[nH]c(NC(=O)c3cccc(C(F)(F)F)c3)n2)cc1
",3.7514,0.719211681957,2.1887715337207734
"COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@@H]1c1cccc(Cl)c1
",3.72602,0.6120020346289999,2.8479489495880688
"COC(=O)[C@@H](NC(=O)Cn1cnnn1)c1ccc(Cl)c(F)c1
",0.4961,0.818903252988,2.908142695445333
"O=C1N[C@H](c2cccc(Oc3ccccc3)c2)Oc2ccccc21
",4.2999,0.7509466186779999,2.524874986502009
"COc1ccc(CC(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccccc2)cc1
",4.5131,0.475592794973,2.3575139736840747
"COc1cccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)c1
",2.49262,0.870547214107,1.8990361976551744
"CC(C)c1cc(C(=O)N2CCC(C)(C)C2)c2cnn(C(C)C)c2n1
",4.0077,0.8248961088760001,2.651660022924929
"CC(=O)N1CCC[C@H](C(=O)N(CC(=O)[O-])CC(F)(F)F)C1
",-0.6143,0.722561892817,3.352964873169709
"Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)NC2CCCCCC2)c1C
",3.42608,0.752838606745,2.710329263679723
"O=C=NC(c1ccccc1)(c1ccccc1)c1ccccc1
",4.3143,0.382191132824,2.181053232706839
"CCOC(=O)[C@@H]1CCCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C1
",4.37212,0.669414827631,2.771189648141995
"CSc1cccc(N2C[C@@H](C(=O)NCc3ccc(NC(=O)C(C)C)cc3)CC2=O)c1
",3.6723,0.645744447728,2.621591389371835
"C[C@@H]1CC[C@@H](C(=O)[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
",0.5882,0.759521530932,3.7304599129080374
"COc1cc(C[NH+]2CC[C@@H]([NH+]3CCCC3)C2)ccc1OCC(=O)N1CCCC1
",-0.4677,0.688858563858,4.726971308233226
"CN(CC1CC[NH+](C)CC1)[C@@H](C[NH3+])c1cc(Cl)cs1
",0.541,0.8342557306370001,5.16456739905926
"CCc1ccc(N2N=C(C)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)OC5)o3)C2=O)cc1
",4.9855,0.42850350817,2.643526866955897
"Cc1cc(C(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)c(C)o1
",2.4333400000000003,0.7687609587700001,2.281032344747768
"COc1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1OC
",4.305,0.526660343968,3.2116314563435164
"Cc1ccc(C=NNC(=O)COc2cccc(C)c2C)cc1
",3.14096,0.671262028961,1.8677883695937056
"CCC1=C(C(=O)OC)[C@H](c2cccc(Br)c2)NC(=S)N1
",2.805,0.641038034146,2.9504300551219864
"O=C(NCCCc1n[nH]c(=O)[nH]1)[C@H]1C[C@@H]1c1c(F)cccc1F
",1.2287,0.707070039006,3.5055367765501715
"Cc1cc(C)c(N2C(N)=NC(N)=NC2(C)C)c(C)c1
",1.7973599999999998,0.81234914514,2.866778789678364
"CCC(=O)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O
",3.36832,0.767350794764,2.286846604894995
"COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c(OC)c1
",4.9632,0.398599133638,2.0790196051362546
"CCNc1cc(C)c(S(=O)(=O)N(C)CC)cc1[N+](=O)[O-]
",1.97542,0.643755204771,2.446843606042325
"O=C(CSc1ccc(Cl)cc1)NNC(=O)Nc1ccc(F)cc1F
",3.5632,0.554462576847,2.038662654736287
"C=CCN(CC(F)(F)F)C(=O)c1[nH]nc(C2CC2)c1Cl
",3.131,0.8383663727230001,3.1527337924886805
"CCCS(=O)(=O)c1ccc(SC[C@@H](C)CCl)cc1
",3.8373,0.5490779024710001,2.794598559705621
"Cc1ccc([C@@H](C)NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
",3.68962,0.825307443615,2.2871778329513344
"Cc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](C[NH+]2CCc3ccccc3C2)C1
",3.53352,0.79577525782,3.8056762905138193
"Cc1cc(N[C@@H](CCO)C(C)C)c2cc(OC(F)F)ccc2[nH+]1
",3.38262,0.804393928035,4.07947581092616
"O=C(NN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)c1ccccc1O
",3.0775,0.63060722428,2.262949038374444
"Cc1ccc([C@@H](C[NH3+])S[C@H](C)CCO)cc1
",1.78212,0.8018257575229999,3.8146834993657674
"O=C(NCCc1ccccc1)NCCc1csc2nc(-c3cccs3)nn12
",3.6037,0.487839756077,2.4383578849149448
"COc1ccc(C(C)(C)C)cc1NC(=O)C[C@H](NC(N)=O)c1ccccc1F
",3.87,0.6797292844149999,2.6161035305617784
"Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)cc1
",4.43016,0.562377243758,1.8800009558151127
"C#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cccc(F)c21
",2.9038,0.665663558036,2.588348762658216
"COc1ccc([C@H](CNC(=O)c2sc(-c3ccccn3)nc2C)[NH+](C)C)cc1
",2.1377200000000003,0.643311811182,3.4135622222032485
"C[NH+](C)C1(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CCCCCC1
",2.0316,0.7417405631530001,2.9629744900015247
"O=C(CN1C(=O)CCc2cc(Br)ccc21)NCCN1CCc2ccccc2C1
",2.9028,0.768752711467,2.2846673737224914
"Cc1c(NP(=O)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C
",4.77142,0.763998371472,2.9357946681293043
"Cc1nc(C(C)C)sc1C(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
",3.46592,0.756696060358,3.1454579860257663
"Cc1ccc(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1
",5.03722,0.550676891813,2.13366028026368
"Cc1cccc(C2=CCN(C(=O)c3sccc3OC(F)F)CC2)c1
",4.58742,0.7723881004459999,2.551969908062416
"COc1ccccc1Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C2CCCC2)cc1
",4.2849,0.69337964255,2.4572436975986798
"C[C@@H](C(=O)Nc1ncccc1OCCCC#N)c1cccs1
",3.56788,0.7733439375419999,2.94999126327095
"O=S1(=O)CC[C@H](Cc2nc(-c3ccccn3)nn2Cc2ccccc2)C1
",2.3656,0.691374082176,2.941873653500428
"O=C(CNc1cccc(OC2CCCC2)c1)Nc1ccc(F)cc1F
",4.3368,0.783949978221,2.014370466945873
"N#C/C(C(=O)c1cnc([C@@H]2CCCO2)s1)=C(/[O-])Nc1ccccc1
",2.38488,0.38849500645,3.6046455739060335
"COC[C@H]1CN(C(=O)/C=C(/C)c2ccccc2OC(F)F)CCO1
",2.5651,0.7447754327959999,3.038791213600537
"Cc1ccc(NC(=O)c2cnn(-c3ccccc3)n2)c(F)c1
",2.96712,0.8002304232790001,2.0445145659779658
"O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccco2)cc1
",4.4895,0.531546909054,2.086177890080608
"O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F
",2.948,0.727596593407,3.3414054622441767
"C[C@@H](C(=O)[O-])[C@@H](C)C(=O)c1ccc(Br)cc1
",1.6539,0.7965114827349999,3.300966915949184
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(Br)cc1Br
",2.1219,0.8343331551019999,4.030018106378747
"O=C(Nc1ccccc1)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1
",4.9689999999999985,0.62350574393,2.1060666900808482
"[NH3+][C@H](CNC(=O)Cc1ccc(F)cc1F)c1ccccc1
",1.6067,0.871213461754,2.931054644415413
"COC(=O)c1cccc2c1N[C@H](c1ccccc1OC)[C@@H]1CC=C[C@H]21
",4.3083,0.642909224425,3.281547762630743
"Cc1ccc2nc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)n2c1
",1.69882,0.669824012051,3.0457649769607182
"O=C1c2ccccc2N[C@@H](c2ccc(F)cc2)N1c1ccc(N2CCOCC2)cc1
",4.4334,0.6724354293629999,2.665919236524683
"Cc1cnc2c(c1)[nH]c(=S)n2CC(C)(C)S(C)(=O)=O
",2.22551,0.8848028890449999,3.1122738666014405
"CCCCS[C@H]1CCC[C@@](CO)([NH2+]C(C)C)C1
",2.1652,0.6906909839319999,4.617478008179075
"COc1ccc(-c2nc(CN3CCNC(=O)C3)c(C)o2)c2ccccc12
",2.74362,0.7786861979999999,2.3568891817713524
"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(C)c1ccccc1
",2.6698,0.8956658222409999,2.3886516351019846
"O=C(C[NH2+]C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
",1.3863,0.8725903168729999,3.4541646835288415
"O=C(Cc1ccc(N2CCCC2=O)cc1)Nn1cnc2ccccc2c1=O
",1.8361,0.7726302602320001,2.257492234027369
"CC(C)c1noc(CCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1
",3.0665,0.8948855756749999,3.2926330513955553
"CCn1nc(C)c(Cl)c1C[NH2+]CC1(C)COC1
",0.96472,0.867660564498,3.868523438027848
"O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cl)C(=O)c1ccccc1
",4.4222,0.485875722479,2.383729980476195
"COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCC2
",4.3356,0.334969629881,2.5877370519808345
"NC(=O)CN1CC2(CCC1=O)CC[NH+](Cc1ccnc3ccccc13)CC2
",0.5076,0.842742281178,4.019762168852054
"C#CCNCC(=O)N[C@@H](C)Cc1ccsc1
",1.0181,0.579698316972,3.08253154626769
"CC[NH2+][C@H]([C@@H]1CN2CCC[C@@H]2CO1)[C@@H]1CCCC[C@H]1CC
",2.0179,0.844727432262,4.785287091959585
"CNc1nc([C@H]2CCCN(C(=O)CCc3ccccc3)C2)[nH+]c2c1CC[NH+](C)C2
",0.847,0.8013561293320001,4.5594822632209775
"CCOC(=O)NCCCn1c(C)cc2ccccc21
",3.08592,0.8291676427150001,1.9717925332681057
"COC1CC[NH+](CCNC(=O)NCC(C)(C)c2ccncc2)CC1
",0.3521,0.688736662011,3.720550677293186
"Cc1ccc(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1C
",3.95894,0.677294635711,2.248268056997503
"CC(C)CNC(=O)[C@H](C)[NH+]1CCC[C@@H]1[C@@H]1CCCCC1=O
",0.9537,0.804991080737,4.7109203903616175
"Nc1nnc(SCn2nnc3ccccc3c2=O)s1
",0.975,0.7282736380629999,2.500596356111929
"CC[C@@H](C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1)c1ccccc1
",4.1969,0.781817020763,2.5820439392030248
"Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C
",3.61184,0.493330584029,1.9413088469767492
"C=CCN1CC2(CCC1=O)CCN(C(=O)CCc1cccnc1)CC2
",2.4314,0.772996629158,3.066531230172924
"CCC(CC)([C@@H](Cc1ccc[nH+]c1N)NC)[NH+](C)C
",-0.0833,0.6659700804500001,5.3251909284710255
"CCOc1ccc(S(=O)(=O)NCCC2=c3cc(F)ccc3=[NH+][C@H]2C)c2ccccc12
",0.9992,0.599565445909,3.612975112707324
"O=C(c1nnn[n-]1)N1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",-1.8408,0.6917427314769999,5.629628319144706
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Cn1nc2ccccn2c1=O
",0.7341,0.661691477308,3.141520969147096
"COCCNC(=O)CN(C)C(=O)CN1CCC([NH3+])CC1
",-2.0863,0.55819245382,2.8652271240627663
"Cc1noc([C@@H](C)OC(=O)c2sc(-c3nc[nH]n3)nc2C)n1
",1.84604,0.7278115860250001,3.6882864777339073
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC#Cc2ccccc2)c1
",2.8119,0.6516298870589999,2.207888709695484
"CN(Cc1nc2c(s1)CCCC2)C(=O)[C@@H]1CCN(c2ccccc2)C1=O
",3.0334,0.7700144931910001,2.9966673296137887
"C[C@@H](NC(=O)COc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
",4.7241,0.7512656897390001,2.2832610497345502
"Cc1c[nH]nc1[C@H]1CCCCN1C(=O)c1ccnn1C(C)C
",2.86292,0.940475847086,3.4411996290986715
"CCCNC(=O)CNC(=O)COc1ccc(Cl)cc1Cl
",2.0146,0.811827375963,1.798808942244584
"Cc1ccc(C)c(OCCSC[C@H](O)CO)c1
",1.7686400000000002,0.735389975846,2.6732779997320915
"O=C1NCCS[C@@H]1Cc1ccccc1
",1.4607,0.8031470782150001,2.7151510112081194
"O=[N+]([O-])c1ccc2c3c(sc2c1)S(=O)(=O)c1ccccc1-3
",3.6227,0.386426956967,2.8205137638480746
"COc1ccc(Cc2noc(C3CC[NH2+]CC3)n2)cn1
",0.5048,0.896788797936,3.5056015841789216
"CC[C@H](NC(=O)c1cc(C#N)cn1C)c1cccs1
",2.83938,0.924291025614,3.0257598518894486
"CSc1ccc(C(=O)C[C@H]2CCC[NH2+]2)cc1
",1.7071,0.642618208625,3.899164255297791
"Cc1cc(C)c(CNc2nc(-c3cccs3)nc3sc(C)c(C)c23)c(=O)[nH]1
",4.953880000000002,0.490036912294,2.6882840590040136
"CNS(=O)(=O)c1cc(C(=O)Nc2c(F)cccc2F)ccc1F
",2.2643,0.895258527319,2.0224851824031145
"CSC1(CNC(=O)N(C)CC2CCC2)CCOCC1
",2.3401,0.844187360577,3.114824850636273
"CN(C(=O)CSc1nnc(-c2ccccc2Cl)o1)[C@@H]1CCCc2ccccc21
",5.0181,0.526767951525,2.8133260001974065
"CCOC(=O)NCCC(=O)N[C@H]1CCc2c(O)cccc21
",1.6319,0.776032803431,2.6461406939590884
"COc1ccc(C)cc1[C@@H](C)[NH2+][C@H](C)C(=O)Nc1ccc(C)cc1F
",3.1027400000000003,0.834495056805,3.4709593988201566
"O=C(Nc1cccc(N2CCOC2=O)c1)[C@@H]1C[C@@H]2C=C[C@H]1C2
",2.7939,0.867571908741,4.06915339979116
"COc1cccc(CN2CC=CC[C@@H](C3CC[NH+](Cc4ccccn4)CC3)C2=O)c1
",2.49,0.7493678083409999,3.9078484323288785
"CC1=C([C@H](c2cccc([N+](=O)[O-])c2)c2c(C)n[nH]c2[O-])[C@@H](O)N=N1
",1.89002,0.6551636740510001,4.333753142692768
"CC[n+]1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)o2)cc1
",4.6135,0.631941517131,2.533662849896912
"CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1
",3.4523,0.703930651284,3.1728259620757746
"O=C(NCc1cccnc1)c1ccc2c([O-])nc3c(-c4ccc(Cl)cc4)nnn3c2c1
",2.9965,0.465327035383,2.745428318987013
"Cc1cc(C[NH+]2CCC(CNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c(C)o1
",2.28668,0.7955911360279999,3.4699321156841747
"COc1ccc(-c2nc3cc(C4=NNC(=O)[C@H](C)C4)ccc3[nH]2)cc1
",3.0986,0.7625827796439999,2.941323537865232
"C=CCOCCCC(=O)N1CCc2cc(F)ccc2[C@@H]1C
",3.2542,0.584906531808,2.8824851528899917
"Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1
",4.40972,0.6276243341009999,2.2561051439494
"CCCCCSc1nnc([O-])[nH]c1=O
",0.5208,0.5818472402679999,3.290329106402198
"CCCn1c(C)cc(-c2csc(NC(=O)c3scnc3C)n2)c1C
",4.65566,0.688051768883,2.5549981312001218
"Cc1ccc(C(=O)Nc2ccc3nc([C@H]4CCCO4)[nH]c3c2)cn1
",3.37012,0.759745536904,2.7408262045797063
"O=S(=O)(c1cc(Cl)c(Cl)s1)N1CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1
",3.3987,0.710788505944,3.4847759683369004
"C=C(C)C[NH+]1CCN(CC(=O)N2CCCc3ccccc32)CC1
",0.7424,0.8446554094300001,3.4587432694773312
"CC[C@H](NC(=O)N(CCC(C)C)C1CC1)c1c(C)nn(C)c1C
",3.70814,0.809112643121,3.1205656686094585
"COc1cccc(CNC(=O)N2CCC[C@H]2c2ccc(F)cc2)c1
",3.881,0.8952204958700001,2.308025507016401
"O=S(=O)(NCc1ccccc1)N[C@@H]1CCc2cccnc21
",1.6931,0.889889221331,2.8168770822720823
"CCOc1c(OC)cc(CN2CCOC[C@H]2C#N)cc1OC
",1.82688,0.804147470309,2.956318487659466
"CCOc1ccc(CN(C)C(=O)Nc2ccccc2CS(C)(=O)=O)cc1
",3.2938,0.7906098049429999,2.0552794894636595
"COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(C)c1
",3.2143200000000003,0.8965155322589999,1.606029284046782
"Cc1c(N)cccc1NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",4.7381199999999986,0.7358521045759999,5.070874245216659
"C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccco2)cc1
",3.7852,0.805775999349,2.6007151391234236
"O=C([O-])c1cc(C2CC2)nc2c(-c3ccc(Cl)cc3)cnn12
",2.2906,0.745040245115,2.7008712480056154
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@@H](c1ccccc1)C(C)(C)C
",3.762,0.851188219289,3.4082260423631725
"CNC(=S)NNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
",0.7052,0.492208333775,2.510753155615894
"Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)NC1CCCCC1
",4.15262,0.79171127595,3.843543970814076
"CCO[C@@H](C)c1noc(CN2CC[NH+]([C@H]3CCCc4ccccc43)CC2)n1
",1.9452,0.8458854679960001,4.313387329132432
"CC(=O)Oc1ccc(C(=O)c2cccc(C)c2)cc1
",3.15132,0.473227512535,1.635864908691426
"COC(=O)[C@@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(C)C
",1.2157,0.8401329962809999,2.804863614428452
"O=c1cc([O-])c2sc3nc4c(c(-c5cccnc5)c3c2[nH]1)CCCC4
",3.1522,0.564882437195,3.1354525006655782
"O=C(CCc1cn2cccnc2n1)N1CCc2ccccc21
",2.2512,0.745416308209,2.3976002802636813
"CCOC[C@@H](C)NC(=O)c1n[nH]c(C(C)C)n1
",1.0829,0.789862390416,3.2261726627933593
"CN1CCc2cc(CN(C[C@@H]3CCCO3)C(=O)NC(=O)C(C)(C)C)ccc21
",2.9422,0.873414568013,3.058139186603533
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCN4CCOCC4)[C@H]3c3ccco3)ccc2O1
",1.3158,0.636206750998,3.7118115733455688
"CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1cc(C)cc(C)c1)[C@@H]2C(=O)[O-]
",2.6004400000000003,0.865757689648,4.611027801735754
"COCC[NH+]1CC[C@H]2CCCC[C@@H]2C1
",0.7278,0.717683785283,4.89019029225881
"CC[C@@H]([NH2+][C@@H]1C[C@H](c2ccccc2)Oc2ccccc21)c1c(C)noc1C
",4.57104,0.690430776341,4.094232103676738
"O=C(NCCCN1CCOCC1)C1CCN(C2=NC(Cl)=NC3=NC=N[C@@H]32)CC1
",0.3528,0.537112375744,3.622585474869077
"CC(=O)Nc1ccc(Cl)c(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1
",2.9395,0.869932617536,2.7906504791062896
"CCOC(=O)Cc1csc(NC(=O)c2cc(-c3cccs3)[nH]n2)n1
",2.9526,0.651085275505,2.4650776200435303
"CCc1nn(C)cc1CNC(=O)c1cc(C)nc2ccc(OC)cc12
",2.77772,0.772000732485,2.3527967306821367
"CCOc1ccc(CNC(=O)c2cc(-c3cccnc3)[nH]n2)cc1OC
",2.809,0.6780287469030001,2.1755673356175063
"COCc1nc(C)cc(NCC(C)(C)c2ccccc2F)n1
",3.46022,0.8684766326729999,2.4862951100240838
"COc1ccc(C2=N/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1
",4.6187,0.438654224693,2.0632714373583294
"O=C([C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)c1ccccc1)N1CCCC1
",4.1308,0.555103355527,2.777857585200765
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CCN(Cc3ccncc3)CC2)C1
",-0.0256,0.8382980440000001,3.748870260357712
"C[C@@H](NC(=O)Cc1ccc(-n2cccc2)cc1)c1ccccc1
",3.8972,0.736929434072,2.2829546693811373
"O=C(CCC(F)(F)F)N1CCC[C@H](c2[nH+]ccn2Cc2ccccn2)C1
",2.794,0.8110030221510001,3.778214680965141
"COCCCC(=O)N1CCC(OC)CC1
",1.0504,0.65219339104,2.0136539979247967
"Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CC[C@H]1NC(=O)NC1=O)CC2
",1.90794,0.667833910728,3.351478311389928
"COc1ccc(C[NH+]2C[C@@H](CO)CC[C@H]2C)cc1O
",0.5765,0.761186597886,4.429981645595455
"Cc1c(/C=C/c2cccc[n+]2C)c2ccccc2n1Cc1ccccc1F
",5.13202,0.4301635157680001,2.5299348375776667
"CSc1ccc(/C=N\NC(=O)Cc2c(O)n[nH]c2C)cc1
",1.83842,0.449444108569,2.652677257981061
"C[C@@H]1CCC[C@@H]1[NH2+][C@@H]1CCCS[C@@H]1C
",2.0225,0.747508001913,5.2821209763112416
"COc1ccc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1OC
",2.5007,0.865402096655,1.7453719648291788
"N#C[C@H](COC(=O)c1cccc(Br)c1)Cc1cccs1
",4.04988,0.736845610408,2.9440917408047245
"CC[C@H](C)[NH2+]Cc1ccc(N(C)C)cc1
",1.6145,0.784193090088,3.6622988538883794
"N#CCCN(C[C@H]1CCOC1)Cn1ccc(-c2ccsc2)n1
",2.82128,0.782722297775,3.460619564200789
"CC[NH2+][C@H](Cc1nc(C)cs1)c1cscc1C
",2.68854,0.882799978874,4.322199460452223
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(F)c1
",4.27842,0.835700251481,2.2901138037971394
"CC(=O)Nc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1
",3.1421,0.7422414407510001,1.8430896977151043
"[NH3+]CC(=O)c1ccc(F)cc1
",0.2503,0.62429205774,2.5624418747587683
"CCSCC[C@@H](C)N(C)C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1
",3.07772,0.773763849739,3.2518204902939924
"CCC[C@H](C)N1C[C@@H](C(=O)Nc2ccc3oc(COC)nc3c2)CC1=O
",2.9498,0.8138458800280001,3.1976298358299795
"Cn1cnc(S(=O)(=O)Oc2ccc(Cl)cc2Br)c1
",2.6037,0.795342726165,2.633424531172448
"C[C@@H](C(=O)NC(c1cccs1)c1cccs1)n1cccn1
",3.4729,0.765937713961,2.979735089838288
"Cc1cccc(C(C)(C)CNC(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)c1
",1.03822,0.688956418044,3.9597844834599423
"CCN[C@@]1(C#N)CC[C@@H](n2nc(C)c(CC)c2C)C1
",2.65922,0.901796103382,3.732309142367127
"CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2ccco2)nc1[O-]
",1.7604400000000002,0.787995191925,2.925946925689216
"C[C@@H](O)c1cc(F)ccc1N(C)C[C@@H]1CCC[NH+]1C
",0.9923,0.8635057289749999,4.638580233292228
"Cc1nnc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc12
",1.33362,0.8454824999349999,2.8745881693369792
"CCC[NH+](C(C)C)[C@H]1CCC[C@]([NH3+])(CO)C1
",-0.3947,0.6136026626359999,5.833108105559142
"Cc1cc(C)c(NC(=O)C[NH+](CCC#N)CC2CC2)c(C)c1
",1.7589400000000002,0.811946964494,3.9264002742599615
"CCCN(C(=O)C1CC=CC1)[C@@H]1CCc2ccccc2C1
",3.7487,0.7483192881919999,2.9321678767235326
"CC1(C)CN(CC(=O)NC(=O)NCc2ccccc2)CCS1
",1.8398,0.894157266117,2.403429064382788
"CCCc1nnc2sc(-c3cccc(NC(=O)c4cc(OC)cc(OC)c4)c3)nn12
",4.0748,0.46394953831,2.3610021186058106
"COc1cccc(-c2ocnc2C(=O)NCc2cccc(Br)c2)c1
",4.0427,0.6917817956910001,2.1592582220502194
"Cc1cccc(N2C(=O)C(Cl)=C(N[C@@H](C)c3ccccc3)C2=O)c1C
",3.97784,0.8154389920649999,2.6305777184672383
"CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(Br)cc3Cl)ccc21
",3.4222,0.817993685254,2.2398606520947126
"O=C(NCCc1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1
",2.7763,0.7409663269399999,2.104265397086317
"CCc1noc(C)c1C(=O)Nc1ccccc1OCC(C)C
",3.83252,0.852913861106,2.1144532436936916
"Cc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c1
",3.71792,0.629942633456,2.66895257871756
"CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)N[C@H]3N=NC(O)=C32)cc1
",4.0654,0.829764999778,3.974217210977425
"C[C@H]1CC2(CCCCC2)N2C(=O)[C@@]3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cccc1c32
",4.8483800000000015,0.574601172142,4.809374364602162
"Cc1cc(OCCc2nc(CC(=O)[O-])cs2)ccc1Cl
",2.0188200000000003,0.822694984067,2.636887773413415
"O=C(NCC(=O)N1CCN(C(=O)c2cccnc2)CC1)c1cccs1
",0.8575,0.8924216197329999,2.0801627746381812
"O=c1nnc(-c2ccc([N+](=O)[O-])o2)c([O-])[nH]1
",-0.5933,0.551537062626,3.5342788949287516
"O=C(CSCC(F)(F)F)N[C@H]1C[C@H]1c1ccccc1
",2.9542,0.894215924877,3.0664371539781565
"COc1ccc([C@H](Nc2nnc(C)s2)c2ccc(F)cc2)cc1
",4.19572,0.7320240639910001,2.520840046690397
"CSCC[NH2+]Cc1nc(C)c(C)s1
",1.18634,0.760051396805,4.095912826931904
"CC(C)(C)OC(=O)N1CCN(C/C(N)=N\O)CC1
",0.2855,0.328816610588,2.2528413875303777
"O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1cccc2c1OCO2
",3.2662,0.895958262131,3.1002371540442546
"C/[NH+]=C(/NCCC[NH+]1CCC(C)CC1)NC(C)C
",-1.6547,0.286820375352,4.883838502914992
"Cc1nc(C[NH+]2CCC[C@@H]2CN2CCOCC2)cs1
",0.33102,0.882762600089,4.499480021488005
"Cc1ccc(NC(=O)C[NH+](C)C[C@@H](O)CN2CCOCC2)cc1F
",-0.71958,0.6402441734759999,3.7860147020289534
"CCOc1ccccc1[C@H]1C(C#N)=C(SCC(=O)Nc2cc(C)ccc2C)N=C2CCCC(=O)[C@@H]21
",5.71662,0.528588817561,3.432402233659909
"O[C@H](CSc1nnnn1Cc1cccs1)c1c(F)cccc1F
",2.8868,0.6842954230060001,3.0413778089281585
"Cc1ccc(CC(=O)NCc2ccccn2)cc1C
",2.55734,0.908880857192,1.7563438153193864
"CCOC(=O)[C@H]1Nc2ncccc2Cc2ccccc21
",2.7021,0.846979397694,2.9266626328890464
"CN(Cc1ccsc1)C(=O)CSc1ccccc1N
",3.0810000000000004,0.671984546066,2.2244412512168257
"CN[C@]1(C#N)CCC[C@H]([NH+](C)CCc2ccccn2)C1
",0.56318,0.8401162750069999,4.710103313748373
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1ccc3c(c1)OCCO3)CC2
",0.7411,0.816652208785,4.875335619969741
"COc1ccc(C(=O)CCNc2cccc(C(F)(F)F)c2)cc1
",4.3989,0.766785645112,1.8643397729738356
"CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3Nc4cc(F)ccc4S(=O)(=O)N3)CC2)cc1
",1.4069999999999998,0.719386902978,3.1511639168443635
"O=C(COc1ccc([N+](=O)[O-])cc1Cl)NC1CCCCCCC1
",3.8561,0.630801090732,1.9585319623229456
"CCC[NH2+]CC/C=C(/C)[C@@H]1CCOC2(CCSCC2)C1
",2.9886,0.596342853109,5.206953236964903
"Cc1c(C(=O)Nc2ccncc2)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2
",3.41132,0.5646509976780001,2.543970991593289
"Cn1cc(S(=O)(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)cn1
",1.9079,0.943471446272,3.088509510717562
"O=C(CCCc1ccccc1)N1CCC(Oc2ccccn2)CC1
",3.4743,0.799046531883,2.003016769320462
"COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1
",3.6565,0.425848297906,1.9098212854854424
"O=C(c1cc2c(s1)CCC2)N1CCN(c2ccccc2)CC1
",3.1992,0.83735280754,1.9700821737548038
"CN(C(=O)/C=C\c1ccc(OCC#N)cc1)C1CCCCCC1
",3.78338,0.595491754918,2.2796656470997068
"Cc1ccc(F)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1
",4.05302,0.8054033348399999,2.757258952296482
"C[C@@H](CO)NC(=O)NC[C@H]1Cc2ccccc2O1
",0.6701,0.748409736328,2.890775172345837
"C[C@@H]1SCCN(C(=O)NCc2ccnc(OC(C)(C)C)c2)[C@H]1C
",3.2943,0.903545830066,3.5588812904977623
"Cc1nc2cc(F)ccc2cc1C(=O)OCc1ccc(C#N)cc1
",3.911,0.6636295002170001,2.0625470573836844
"CN(Cc1ccccn1)C(=O)N[C@H]1CCC[C@H]1c1ccc(F)cc1
",3.6984,0.904708201529,2.9178040396219256
"CNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1ccc(Cl)cc1
",1.8368,0.929377313509,3.354429316532584
"Cc1noc(-c2ccc(C(=O)NNC(=S)N[C@@H](C)C3CC3)cc2)n1
",1.95242,0.579269793726,2.8201232457474936
"CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
",4.6177,0.628883309765,1.9964089758582304
"Cc1sc2nc(SCC(=O)N3CCc4ccccc43)n(-c3ccccc3)c(=O)c2c1C
",4.74544,0.31999218862100004,2.312984948200496
"[NH3+][C@@H]1CCC[C@@H](n2cc(C(F)(F)F)cn2)C1
",1.6275,0.7949987370980001,4.186893289575556
"O=C(OC[C@@H]1CC(=O)N(c2ccccc2)C1)[C@@H]1CCC[NH+]1Cc1ccccc1
",1.8302,0.7847219107369999,4.101188921022956
"Cc1cc(F)ccc1CCNC(=O)CCNS(C)(=O)=O
",0.73212,0.792896531364,2.0324311800068227
"N#Cc1cccc(CNC(=O)c2csc(C#CCN)c2)c1
",1.85998,0.853818323574,2.5732474665860163
"NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
",3.5409,0.23824933751,2.3770256607827367
"Nc1nnc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)s1
",1.2889,0.879297740104,2.109867586598714
"O=C([O-])C[C@H]1CN(S(=O)(=O)N2CCCCC2)CCO1
",-1.4421,0.669346544515,3.308869285851713
"COc1ccc(C[C@H](C)CN(C)C(=O)Nc2ccc(C)s2)cc1
",4.40762,0.8148804122319999,2.8079144785085766
"COc1ccccc1[C@H]1CCN(C(=O)c2c(O)cccc2O)C1
",2.7361,0.90924696134,2.57166414566834
"CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3C(=O)[O-])cc2)CC1
",0.4617,0.7727249471750001,2.856313329613789
"C[C@@H]1C[C@@H](C)C[NH+](CCNS(=O)(=O)c2ccc(C#N)cc2)C1
",0.39738,0.841705859726,4.184092257164297
"CCc1nn(C)cc1NC(=O)C(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
",1.016,0.827716276383,3.3871552255805017
"CCc1cc(CNC(=O)N[C@H]2[C@@H](C)[C@H](OC)C2(CC)CC)on1
",2.8759,0.802456543776,4.0987700906367275
"CCOc1cc(C)ccc1NC(=O)c1cccnc1
",3.04102,0.904025700963,1.7011515076270811
"CSCC[C@@H](O)[C@@]1(C#N)CCOc2ccccc21
",2.34448,0.906609453107,3.7694439506263797
"C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO
",2.7789,0.548326089421,4.405775084390855
"COC(=O)Nc1ccccc1C(=O)N(C)CCCc1ccccc1
",3.5697,0.861173868484,1.850358822089566
"C[C@@H](CNC(=O)NCC[C@@H](C)O)Oc1cccc(Cl)c1
",2.1774,0.724916696735,2.873939350877404
"COc1ccc([C@H]2C(C#N)=C3N=C(N)c4c(sc5c4CCCC5)N3C3=C2C(=O)CCC3)cc1OC
",4.70908,0.644509941009,3.5743160567856105
"CCOc1ccc(NC(=O)c2ccc(N3C(=O)N4CCC5=c6ccccc6=[NH+][C@H]5[C@@]4(C)C3=O)cc2)cc1
",1.2019,0.527027193329,3.9197985077583866
"O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cccs1)Nc1ccc(Cl)cc1
",4.3978,0.6222567593280001,2.7167281407260333
"O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)N1CCOCC1
",-0.1863,0.638022009378,2.884990270163632
"C[C@H](NC(=O)C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(C(C)(C)C)cc1
",3.6763,0.602919411488,2.6848561096804566
"CCCn1c(C[NH2+]CC2CCC2)nc2ccccc21
",2.3098,0.848762983018,3.0618514610070338
"COc1ccc2c(c1)CCC/C2=N\OCC(=O)NCc1ccco1
",2.6616,0.824397232061,2.3941026940999084
"CC(C)Oc1cccc(CN2CCn3c(nn(C)c3=O)C2)c1
",1.3848,0.86525046021,2.5053836549535067
"COc1ccccc1C(=O)NCCc1ccccc1F
",2.8068,0.903538717853,1.5673052690756464
"CC[C@H](C)[NH+]1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",0.1409,0.781129642923,5.405268476807107
"CNS(=O)(=O)[C@H]1CCC[NH+]([C@@H](C)c2ncc(C(C)(C)C)o2)C1
",0.6296,0.864470253311,5.063187647656504
"CCOC(=O)CN1CCN(c2ccc(OC)cc2)CC1
",1.3803,0.7693602430140001,1.6967425160392118
"C=C(C)CN/C(N)=[NH+]\Cc1ccc(C)cc1N(C)C
",0.12202,0.411474484228,3.531689667506418
"CCOc1ccccc1/C=N/NC(=O)[C@H]1C=C(c2cccc([N+](=O)[O-])c2)N=N1
",3.3191,0.442692293465,3.3172058078897155
"C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
",4.1397,0.5336270672119999,2.5785926239661823
"CN(CC1CC[NH+](C)CC1)C(=O)c1cccc(-c2noc(C3CC3)n2)c1
",1.6107,0.8928074686319999,3.3221837514179238
"c1ccc([C@@H]2C[C@H]2C[NH2+]Cc2nc3c(s2)CCC3)cc1
",2.4989,0.897420666449,4.016820609618662
"O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N1CCCC[C@@H]1CO
",3.6843,0.828892184934,2.692632876505254
"Cc1ccccc1-n1nc(C(C)(C)C)c(Br)c1N
",3.82292,0.843100062629,2.4534635029149907
"CCC[C@H]1[C@@H](C)CCCN1C(=O)NCc1cccc(S(=O)(=O)NC)c1
",2.7049,0.8076445815350001,3.150141535353699
"O=C(NC[C@@H]1CCCO1)c1ccc(-c2cscn2)cc1
",2.7189,0.936325417696,2.585033468657602
"O=C(Cc1ccc(N(Cc2ccccc2)C(=O)/C=C/c2ccccc2)cc1)N1CCOCC1
",4.3345,0.492483051421,2.1988156687129496
"CCCCn1nc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)ccc1=O
",2.8481,0.63151259223,2.850435405483124
"CC(C)CCC(=O)NNC(=O)NC[C@H](C)c1ccsc1
",2.6182,0.704251214725,2.9043500551219843
"CC[C@@H](C)C[NH+]1CCCN(C(=O)CCc2ccc(OC)cc2)CC1
",1.7911,0.831293028347,3.8435543150498237
"Cc1cc([C@H](O)Cc2ccc(Br)s2)c2ccccc2n1
",4.64332,0.714691873746,2.7387144128695
"COC(=O)N1CCN(Cc2cc(C)ccc2O)CC1
",1.58462,0.88883064311,1.930257651797376
"CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)cc2C[C@@H]1C
",3.5078,0.6861496579970001,2.7629932297001805
"CCc1nn(C)cc1CNc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2
",3.2828,0.877736622502,2.7917364233764843
"Cc1cc(C)c2nc(C3CC3)cc(C(=O)NCCCC(=O)NC3CC3)c2c1
",3.51764,0.7207512805740001,2.3241758079918675
"C[NH+](Cc1cn(-c2ccccc2)nc1C(C)(C)C)C1(CO)CCSCC1
",2.4426,0.844505537853,4.07840337176342
"CCCOc1ccc(C[NH+](C)C(C)(C)CO)c(O)c1
",0.9666,0.700420369141,3.7841845936293965
"N#C[C@@H](C(=O)CCc1nc(-c2ccsc2)no1)c1nnc2n1CCCCC2
",2.92508,0.638583183195,3.374255128180944
"CCCOc1ccc(NC(=O)CNC(=O)c2ccoc2)cc1Cl
",3.0903,0.8037404362999999,2.059634447530046
"CC[C@H](NC(=O)C(=O)Nc1ccccc1F)c1ccc(OC)cc1
",3.0403,0.818875389658,2.318216701545428
"COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1C
",3.04042,0.862955014144,1.8803266443635531
"O=C1CCC(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)=NN1
",1.9326,0.877575529743,3.1241043823547296
"Cc1ccccc1-c1nc(SCC(=O)Nc2ccccc2F)n2[nH]c(=O)cc2n1
",3.2629200000000003,0.48568641695,2.426761492420207
"CCc1ccc(CNC(=O)c2ccc(S(N)(=O)=O)c(F)c2)s1
",2.027,0.8752911146950001,2.212560280263681
"N#C/C(=C/c1ccco1)C(=O)NCCCc1nc2ccccc2s1
",3.5452800000000004,0.413705437201,2.4279842325614482
"COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)Nc1c(C)cccc1C
",1.92484,0.8417937781360001,3.303553594548603
"O=C(CSc1ncc2ccccn12)N[C@H]1CCCc2ccccc21
",3.6202,0.7207864992919999,2.7817991468487047
"CCC1(CC)CC[NH+](CCCCS)CC1
",2.1815,0.5107817231289999,4.583615536386334
"O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cnc2ccccc2n1
",3.8121,0.532833204301,1.871459853647924
"CC(C)[C@@H]1C(=O)O[C@H](c2ccccc2)N1C(=O)c1ccccc1
",3.409,0.7998893482330001,3.0030428120531294
"CC[NH+]1CCN(C[C@@H](C)CNC(=O)NCc2sccc2C)CC1
",0.71222,0.697181089921,4.076195743301477
"C[C@@H](C(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1)c1cccs1
",2.3605,0.801811320013,3.7024710616945966
"CC[NH+]1CCOC(=O)[C@H]1CC(=O)Nc1ccc(C(C)C)cc1
",0.9688,0.8085396448890001,3.9771535434190266
"CCc1nn(C)c2c1nc(CCl)n2[C@H](C)c1ccccn1
",3.0753,0.687603658672,3.4327571215992463
"O=C(COCC1CC1)NCCc1ccccc1Br
",2.5344,0.838682840915,2.0123566024625035
"O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1
",5.1678,0.525604139231,2.7761643592324585
"N/C(=[NH+]\NC(=O)c1cccs1)c1ccc(C(F)(F)F)cn1
",0.2928,0.442704189997,3.236422930776998
"CCSCc1ccc(C(=O)N2C[C@@H](C)OCC2(C)C)cc1
",3.5792,0.830388954901,3.0648986807414484
"CCc1nn(C)cc1NC(=O)c1cccnc1Br
",2.3923,0.886099837721,2.6184581952226846
"CNC(=O)NC(=O)COc1ccc(C#N)cc1Cl
",1.04608,0.8678264147920001,2.058523746243093
"CC1=NN(C(=S)Cc2ccccc2)[C@@](C)(O)C1
",2.3466,0.816930457524,3.2288180979317644
"O=C1/C(=C/c2cc3c(cc2Cl)OCO3)SC(=S)N1Cc1cccnc1
",3.8651,0.566761033917,2.463420466945873
"O=C(Nc1cccc(Oc2cnccn2)c1)C(=O)NC1CCCCCCC1
",3.4365,0.789773423058,2.2301865265897245
"COC(=O)C(C)(C)C(C)(C)[NH2+]C1CCCC1
",1.4702,0.747810567113,3.7149341896340458
"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1
",3.33922,0.7503334854539999,2.0704307202328915
"Cc1nc(CNC(=O)N[C@](C)(CO)C2CCCCC2)sc1C
",2.8904400000000003,0.772796354323,3.300524536555044
"C[C@H]1CC=C(C2=NN=C(C(=O)[O-])C2)O1
",-0.3703,0.6220310045790001,4.6556972660789535
"COCC[C@H](C)NC(=O)Nc1ccc2c(c1)C(=O)CCC2
",2.7521,0.8711661781450001,2.615683849109025
"C/C(=N\NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2ccccc2c1
",4.5554,0.398250406902,2.060083862487895
"CCS[C@H]1CC[C@H]([NH+](C)Cc2noc(-c3ccccc3)n2)C1
",2.4255,0.888174947553,4.417049691333165
"Cc1oc2ncnc(N3CCC[C@@H](C(=O)NC4CCCCCC4)C3)c2c1C
",3.89504,0.8027847726719999,2.946837908497025
"CCCN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1
",1.1262,0.8380171596320001,2.0798520591277025
"[NH3+]C[C@](O)(CN1CC[NH+]2CCCC[C@H]2C1)C1CC1
",-1.8776,0.585008149608,5.791709350636062
"Cc1ccc(C)c(C(=O)NNC(=O)Cn2nc(C)cc2C)c1
",1.57798,0.8525982005220001,2.087545664879064
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)c1ccc2ccc(F)cc2n1
",3.9748,0.6833642639409999,2.708985076326771
"CC(C)[C@@H](CO)NC(=O)c1ccccc1C(F)(F)F
",2.4521,0.886032200747,2.5046769375207987
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(Br)s1
",2.2323,0.828430446353,3.338994773716909
"O=C(Nc1ccc(F)c(F)c1F)c1ccccc1F
",3.4953,0.6411616357850001,1.7579220204475945
"O=C(Cc1nc(Cc2ccc(Cl)cc2)n[nH]1)NCc1ccco1
",2.5008,0.7261714023360001,2.347225421653512
"CCSc1ccccc1C(=O)Nc1nc2c(SC)cccc2s1
",5.3825,0.600055768292,2.274462849896912
"CC[C@@H](CCO)CNC(=O)c1ccc2c(c1)OCC(=O)N2
",1.1559,0.743123146769,2.833643431899116
"Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(F)cc2C)cc1C
",3.05806,0.817530045688,1.8983510099322984
"C=CCn1c(C)nn(C[NH+]2CCC(OCC)CC2)c1=S
",0.94981,0.636464535225,4.1811616745123175
"CCc1cc(Br)ccc1NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23
",3.1476,0.827315793467,4.4094775950221035
"C[NH+](CCNC(=O)c1cccn1-c1nnc(N2CCCC2)s1)C1CCCCC1
",1.5062,0.742463761708,3.927097857608288
"COC(=O)[C@]1(N)CC[C@H](Oc2cc(C)cc(C)c2C)C1
",2.41366,0.861970173061,3.3573247121827654
"O=C1NC[C@@]2(CCCN(C(=O)c3cc4c(s3)CCCCC4)CC2)O1
",3.1217,0.7830765232179999,3.6101391656089534
"COCCCN(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",3.1397,0.8092882568909999,2.9403676751360663
"CCCC[C@H](O)[C@@H]1CCCC1=O
",1.9067,0.7036166887790001,3.2262031588518445
"CC(C)[C@H](C)[NH2+][C@H]1CCOC2(CCCC2)C1
",2.0861,0.786507489782,5.0105209758795315
"C[C@H]1CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)CO1
",3.209,0.8416772744059999,2.9808531920362444
"C[C@H]1C[C@H]([NH2+]Cc2ccccn2)CS1
",1.039,0.816855314798,4.622605324872459
"C[C@H]1CC(Oc2c(F)cc(CC[NH3+])cc2F)C[C@H](C)C1
",2.9527,0.8980173101469999,3.8599264837445366
"COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)c1
",0.94882,0.796301103224,2.2943991136331743
"Cc1nn(C)c(C)c1CNC(=O)[C@@H]1C[NH2+]C[C@H]1C
",-0.51756,0.789568945326,4.235578293594337
"Cc1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
",0.17492,0.5461687826380001,2.802679056961841
"COc1ccc(O[C@H](C)CNC(=O)c2ccc3[nH]c(=S)oc3c2)cc1
",3.69629,0.639090176536,2.7967813926864675
"CCn1c([C@H]2CCCN(C(=O)c3cc(CC(C)C)nn3C)C2)nn(C)c1=O
",1.5535,0.8028748000139999,3.223515727144074
"CCn1c(C[NH+]2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)nc2ccccc21
",3.3874,0.673441532488,3.862969000917317
"Cc1ccc(NC(=O)NCCc2nc(-c3ccc(Cl)cc3)cs2)cc1
",5.13612,0.626785695488,1.9226185438689496
"CNc1ccccc1C(=O)N1CCN2C(=O)NC[C@H]2C1
",0.5779,0.8446269244429999,2.7838455869585683
"C[NH2+]C[C@@H]1C[C@@H]1c1c(F)cccc1Cl
",1.7758,0.7959403269320001,4.183041376250723
"c1ccc2oc(CN3CCO[C@@H](Cn4cncn4)C3)nc2c1
",1.3203,0.731582162564,2.9461634910431784
"CC(C)c1cc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)on1
",2.218,0.890299687078,4.5743154241612345
"O=S(=O)(c1ccc2c(ccn2Cc2ccccc2)c1)N1CCC[NH2+]CC1
",1.6474,0.765524248775,2.913790015779451
"COc1ccc(NCCOc2ccc(F)cc2)cc1
",3.3252,0.794477619009,1.5281482442238181
"CN(C)c1cc[n+](C[C@H](O)CCl)cc1
",0.6398,0.600593686837,3.3922071383928727
"CC(C)CC[NH+]1Cc2cccc(NC(=O)C(=O)NC[C@@H]3CC=CCC3)c2C1
",2.0422,0.532551870126,4.248038308532778
"C[C@@H]1CN(Cc2nc(C(C)(C)C)no2)C[C@H](c2ccccc2)O1
",3.3291,0.853621144827,3.1173736996270947
"O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)N1CCOCC1
",1.1136,0.8452520773409999,2.0703377734134154
"CC[C@@H]([NH2+]Cc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccs1
",3.0803,0.800320941905,3.806214321513946
"CCc1nnc2n1CCN(C(=O)COCCc1ccccc1)C2
",1.442,0.7648335494159999,2.3144389692998963
"O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1(O)Cc2ccccc2C1
",2.4362,0.911096814457,3.181533152069026
"CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NCC2(c3ccccc3)CCC2)c1
",2.92132,0.653929898133,2.2065657762220816
"CN[C@]1(C(=O)OC)CC[C@@H](Sc2nc(C)c(C)c(C)n2)C1
",2.17766,0.6813424236329999,3.80899207838409
"O=C(/C=C\c1cccs1)O[C@@H](c1ccccc1)c1ccccn1
",4.4891,0.490932477986,2.7251844728524692
"O=C(Nc1nnc(-c2ccccc2)s1)c1cc(Br)ccc1Cl
",4.8733,0.659171910853,1.9063980824614823
"COc1cc(OC)c(C[NH+]2CCC([C@H](O)c3ccc(F)cc3)CC2)c(OC)c1
",2.38,0.7627818791150001,3.7259998074028586
"CCC(CC)(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[O-]
",1.5299,0.805249820503,2.49357290086342
"C[C@](O)(CNC(=O)COc1ccccc1Cl)c1ccc(F)cc1
",2.8818,0.84509951602,2.4466510169701152
"CCN(CCC#N)Cc1ccc(C(=O)NC)cc1
",1.78178,0.8368349142110001,2.0027640413765297
"CCOc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)ccc1OS(C)(=O)=O
",3.3995900000000003,0.482757546583,2.8673601089432696
"CCCC(=O)Nc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)s1
",3.1583,0.61709663357,3.1033403564318283
"CCc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12
",4.4325800000000015,0.615018196766,2.6927842678508505
"CC(C)(C)Oc1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1
",3.1973,0.8437249164480001,2.311465151602833
"Cc1nc(C)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)n1
",2.63234,0.919166787026,2.7102741204138088
"CC(C)COc1ccc(C(C)(C)C(=O)NCC#N)cc1
",2.63878,0.808355413149,2.3073593851350283
"CCC[C@@H]1CC[C@H](C[NH3+])[C@H]([NH+]2C[C@@H](C)C[C@@H](C)C2)C1
",1.3741,0.780243789741,5.7333336027024595
"COC(=O)CNc1nc(C(F)(F)F)ccc1C(N)=S
",1.3195,0.651014974278,2.517603712755287
"CCCCn1c(C)c(CC(=O)N2CCC(COC)CC2)c2c1CCCC2=O
",3.54312,0.7160764994750001,2.629452480056644
"CC(C)n1cc([C@@H](C)[NH2+][C@@H]2C[C@@H]3CCCc4cccc2c43)cn1
",3.6533,0.8943513589190001,4.418272488239124
"COc1ccccc1[C@@H](NCc1ccc(C)s1)c1[nH+]ccn1C
",3.09692,0.7457620415,3.7139820047323533
"CCn1nc(C(F)(F)F)cc1CNc1cc(F)ccc1F
",3.8121,0.843813414315,2.3819415961406705
"CC(C)NC(=O)N1CCCCC[C@@H]1C1CC[NH+](Cc2ccc(C#N)cc2F)CC1
",2.85488,0.809062130481,3.9311357222717285
"CN(C(=O)CSc1ccc(Cl)cc1)c1cccc2ncccc12
",4.6433,0.6186182128059999,2.0943894233234843
"O=C([C@@H]1C[NH2+]CCO1)N1CCC(c2[nH+]ccn2CC2CCC2)CC1
",-0.2295,0.854331877122,4.738349501283003
"CCc1onc(C)c1NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",2.09912,0.913488330746,4.1956681863478735
"N#Cc1ccnc(N2CCC3(CC2)c2ccccc2[C@@H]([NH+]2CCCC2)[C@@H]3O)c1
",1.58578,0.844164129857,4.78443723093495
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(-n2cnnn2)c1
",1.9644,0.691214136833,2.8537746997486164
"CCC[C@@H]1CN(C(=O)Nc2cccc(CSCC)c2)CCO1
",3.9725,0.8314897650390001,2.7477253292050183
"C[C@@H]1CCC[C@H](NC(=O)NCc2nnc3ccccn23)[C@@H]1C
",2.3532,0.914753778997,3.2722327957287707
"COCCc1noc(C[NH+](C)C[C@H]2CCC[C@H](C)C2)n1
",1.0995,0.824197865963,4.47556890079291
"CCCc1cc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2SCC)n(C)n1
",2.4916,0.770618462261,3.543696676770629
"CCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1
",2.9657400000000003,0.8101201430699999,2.9755188618993085
"CN(c1ncnc2ccsc12)C1CCC2(CC1)OCCO2
",2.8132,0.8480244829279999,3.4104992968105847
"Fc1ccc(NCc2noc(-c3cccs3)n2)c(OCC(F)F)c1
",4.1932,0.661353738222,2.590369258839516
"C[C@H]1CCCCN1C(=O)c1cc2c(cc1O)OCO2
",2.1355,0.846013447674,2.646659706751569
"CC(=O)NC1CCN(C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1
",2.87798,0.861766480301,2.10264889081651
"O=C(C[NH+]1CCC(OCc2ccccc2F)CC1)Nc1ccc(F)cc1
",2.1674,0.830915842802,3.1094331817713527
"CC[NH+](CC)[C@H]1CCN(C(=O)c2ccc(-n3cccc3)nc2)C1
",1.0115,0.90771627262,3.8408736131239607
"O=C(c1cccc2ccccc12)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1
",3.0052,0.848554294833,4.365610127126066
"CC(=O)Nc1cccc([C@@H](C)[NH2+]Cc2ccccn2)c1
",1.8646,0.8766486591760001,3.305981619347233
"Cc1cc(=O)n(-c2cncc(Br)c2)[nH]1
",1.63152,0.8475367567550001,2.7778154969347404
"Cc1cc(O)c(C[NH+]2C[C@@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C\c1ccccc1)O2
",3.37762,0.789824942495,4.298859174858729
"COc1ccc(C(=O)N2CC[C@@]3(C2)C(=O)Nc2ccc(OC)cc23)cc1
",2.4398,0.921053434371,3.1119530949198424
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N(CCc2ccccc2)Cc2ccncc2)C1
",1.9015,0.790126880316,3.6711908944084417
"Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1
",3.80722,0.619808686846,2.062423513503948
"Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccccc5)CC4)c12)OC(C)(C)CC3
",3.93262,0.5288850743569999,2.654558412010646
"Cc1cccnc1CN1CCN(Cc2ncccc2C)[C@H](C(=O)N(C)C)C1
",1.86804,0.812711664543,2.987961826279648
"CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2ccc(-n4ccnc4)cc2)CC3)CC1
",2.4153,0.6921737327490001,3.4820941416400704
"O=C([C@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1
",0.13699999999999998,0.636323492663,3.5529541109741576
"CCc1nc(C)ncc1C(=O)Nc1ccc(C(=O)N(C)C)c(C)c1
",2.60994,0.934192933977,2.263475644226704
"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(C)C2CC2)cc1
",1.8339,0.821220768853,2.5525710434907314
"CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OCC(=O)[O-]
",2.1882200000000003,0.670038302444,2.8268503878953797
"C[C@H]([NH2+][C@@H]1CCOC2(CCCC2)C1)[C@@H]1CCCO1
",1.6091,0.8374741004880001,5.1238059159633424
"CC[NH+](CC)Cc1ccccc1NC(=O)[C@@](C)([NH3+])CC
",0.4604,0.680920968528,4.3764675842595135
"CCOc1ccc(CN2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)cc1OC
",4.464,0.575837557871,2.3464070743889143
"O=C(/C=C/c1cccs1)NC[C@@H]1CCC(=O)N1
",1.1561,0.797667512877,3.0256264816453147
"CSCC[C@@H](C)N(C)C(=O)Nc1cc(-n2cnnn2)ccc1F
",2.4067,0.875372937033,3.107545247739345
"O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
",3.7848,0.374837321632,2.589922184158445
"C/[NH+]=C(/NCC1(c2ccccc2F)CC1)N1CCC(C(=O)OC)CC1
",0.3983,0.480039327802,3.098410137275545
"COc1ccc2c(c1)C[NH+](Cc1ccccc1)C2
",1.7939,0.869496090887,3.5886833735440744
"O=C(NC[C@H]1CCc2ccccc2O1)Nc1ccnn1CC1CC1
",2.8084,0.88188280529,2.9217064243599253
"CC(C)(NC(=O)Cc1coc(-c2ccc(F)cc2)n1)c1cccc(F)c1
",4.2138,0.7152469453200001,2.348305780296116
"Cc1ccc(C(=O)N2CCCC[C@H]2C)c(F)c1F
",3.2878199999999995,0.738902866282,2.5603188108830164
"CC(C)[C@@H](NC(=O)NNc1ccc(C(C)(C)C)nn1)c1ccccn1
",3.1925,0.71516967903,3.2209636716444967
"CCOC(=O)c1c(SC)n[nH]c1N
",0.8905,0.568943101696,2.7264775522066276
"O=C(c1cc(=O)c2ccccc2o1)N(C[C@@H]1CCCO1)C[C@H]1CCCO1
",2.5932,0.820502276507,3.1180083117880537
"Cc1csc([C@@H]2CCCN(Cc3cccnc3C)C2)n1
",3.53454,0.8442102939899999,2.789602420687453
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-n2cccn2)cc1
",2.687,0.492241712561,2.6327357513552383
"CC1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1
",3.4157,0.855216741538,2.03427690779875
"Cc1cc2c(N[C@@H]3CCCCC[C@@H]3C(=O)[O-])ncnc2s1
",2.11042,0.8821885858990001,3.6040468961978567
"COC(=O)[C@]1(N)CC[C@H]([NH+](C)C)C1
",-1.4461,0.5506259568940001,5.023412166046006
"CCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
",1.8355,0.728152599289,2.2508262429040453
"CC(=O)c1cccc(NC(=S)Nc2ccc(C)cc2)c1
",4.00652,0.636506270315,1.6379916195672628
"Cc1ccc2nc(CSCC(=O)N(C)Cc3ccccc3)cn2c1
",3.53452,0.673191655632,2.293395345796039
"COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1O
",3.60532,0.663168675461,1.8266182679189098
"CCC1(CNC(=O)c2cccc(C(F)(F)F)c2F)CC1
",3.7645,0.8152822665180001,2.4331256647673456
"CCOC(=O)[C@@]1(NC(=O)[C@H](C)n2cccn2)CCc2ccccc21
",1.9651,0.8568898626770001,3.4499651747783293
"O=C(N[C@H]1C=C[C@@H](C(=O)[O-])C1)c1ccc(Br)cc1
",0.8735,0.85560662441,3.5756943940652937
"OC1=Nc2nc(N3CCOCC3)sc2[C@@H](c2ccc(Br)cc2)C1
",3.8658,0.813583679762,3.408341121734754
"Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1Cl
",2.33432,0.764991636551,2.321846518535964
"CCc1nnc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)s1
",2.75654,0.524813727031,2.4978920388522283
"CC(C)NC(=O)C(=O)N1CCN([C@H](C)c2c(F)cccc2F)CC1
",1.6946,0.8598348241339999,2.7936778867436955
"N#C[C@H](C(=O)c1ccccc1Cl)C1[NH+]=c2ccccc2=[NH+]1
",-1.89722,0.6905584184360001,4.354995922120759
"Cc1cc(C)c(NC(=O)N[C@H]2CCCS(=O)(=O)C2)c(C)c1
",2.31056,0.881263803277,2.7170770557239976
"C[C@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)C1=c2ccccc2=[NH+][C@@H]1C
",1.2285,0.663011577647,3.5452141958026253
"COC[C@@H](O)CN(C)C(=O)c1nc(C2CC2)n2ccccc12
",1.291,0.8830199103149999,3.0460095302498735
"Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NC1CCCC1
",1.64742,0.867942877237,3.0353597569990565
"O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc[n+]([O-])c1
",2.2688,0.698967427837,2.2232831429785893
"CC[C@H]1CO[C@H](C)CN1CC[C@@H]1CCC[C@@H]1[NH2+]C
",1.2377,0.810164368478,4.747424572267127
"O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc2ccccc2s1
",4.4289,0.66756069173,2.4227457831874784
"C[C@H]1CCN(C(=O)NCc2noc(C(C)(C)C)n2)C[C@H]1O
",1.2794,0.867379842948,3.435709487290973
"O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(Cc2ccccc2)o1
",2.602,0.6216375532949999,2.1845093784214367
"C[C@H]1[NH2+]CCC[C@@H]1C(=O)NC1CCOCC1
",-0.3565,0.701484802485,4.253577570512012
"O=C(Cc1ccc(Cl)cc1)N(Cc1ccccc1)c1ccccn1
",4.5109,0.656421018416,1.8772178589350723
"Cc1noc(C)c1C(=O)N1CCC[C@]2(CCC(=O)N(CCc3ccccn3)C2)C1
",2.77394,0.7893506002959999,3.575319626844651
"CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1
",5.2119,0.540934312378,1.9886974001537039
"CCCn1c(SC[C@@H]2N=C[C@H](c3ccc(F)cc3)O2)n[nH]c1=O
",2.381,0.8227198332350001,3.8746272445437153
"O=C([O-])c1ccc([C@H]2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1
",2.5512,0.789417927427,2.9387387142291725
"O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1O)N2
",3.8325,0.4292590366040001,3.5294142851952515
"COc1ccccc1[C@@H](NCc1ccc(C)c([N+](=O)[O-])c1)c1[nH+]ccn1C
",2.94362,0.50929056654,3.559828020611631
"C[C@@H](Nc1cccc(C(N)=O)c1)C(=O)Nc1ccc(Cl)cc1Cl
",3.5314,0.751719229883,2.3129769098272583
"O=C(Cc1ccc(F)cc1F)N1CCN(C(=O)c2ccccc2O)CC1
",2.1975,0.915589465223,1.99183370442678
"Cc1ccc(-c2noc(-c3ccc(NCc4ccc(F)cc4)nn3)n2)cc1
",4.25322,0.549313267736,2.1732753289266302
"C[C@H]1[C@@H](C)C(=O)CC[NH+]1CCc1ccccn1
",0.5064,0.8416559528650001,4.626063108294657
"C[C@@H](C(=O)O[C@H](C)Cn1cccn1)N1CCc2ccccc2C1
",2.2616,0.7962589054029999,3.2068796920961637
"CCOc1cc(C=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
",4.2221,0.7138286634219999,1.909984353932613
"Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1cc(Br)ccc1F)CC(=O)N2
",4.43272,0.4635595228010001,3.257745230966636
"O=C([O-])CCC12CC3CC(CC(C3)C1)C2
",1.7329,0.7122139674060001,4.212314842160049
"Cc1cccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O
",1.18702,0.642818501999,4.486577249922952
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCN(c2ccccc2)CC1
",4.1882199999999985,0.694654883436,2.2481989976541144
"CCCCC[C@@H](C)NC(=O)Cc1ccc(C)c(O)c1
",3.32812,0.7279145545990001,2.378039588408372
"COc1cc2s/c(=N\C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)n(C)c2cc1OC
",2.9892,0.553221558442,3.1311680477313057
"Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3CC[C@H]23)cc1
",2.44932,0.863011468856,3.1873860654440502
"O=C(C[NH+](Cc1ccc(O)cc1O)C[C@@H]1CCCO1)N1CCCC1
",0.2841,0.7147522809819999,4.051898354003194
"CC[NH2+]C[C@@]1(c2ccc(OC)cc2)CCC[C@@H]1C
",2.3363,0.851111162418,3.9309932718933482
"C[C@H](Cc1ccccc1F)NC(=O)C(=O)Nc1ccc(Cl)cc1F
",3.3041,0.814903147149,2.4705491616226642
"C=C1CCCC(C)(C)[C@]12CC=C(C)CC2
",4.8693,0.47236905412,4.245688979216744
"O=C(Nc1cccc2cnccc12)N(Cc1ccccc1F)C1CC1
",4.5704,0.7254627609909999,2.140307005407412
"CC[C@@H](C)[C@H](NC(=O)c1scnc1C1CC1)c1nc2ccccc2[nH]1
",4.414,0.659013271306,3.4265859745642144
"CSCc1cc(F)ccc1C[NH2+]Cc1ccoc1
",2.5453,0.86887656309,3.6051062543942813
"COC(=O)c1ccccc1CNc1ccc(N2CCOC2=O)cc1
",3.0419,0.845834616831,2.0766889912809887
"CCn1cc(C(=O)N[C@@H](C)C(=O)NCCC(C)C)c(=O)c2cc3c(cc21)OCO3
",2.0307,0.7432785235539999,2.919168377055969
"C[C@@H]1CCCC[NH+]1[C@]1(C[NH3+])CC(C)(C)OC1(C)C
",0.4019,0.7537543524160001,5.822347529369093
"Cc1ccc2c(c1)C(=O)C(=O)N2C(C)C
",1.93272,0.6576879011060001,2.0958500418808392
"COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2OC)N3)cc1
",5.3311,0.4678966433,3.3019035435121395
"CN(C)C(=O)CCc1cccc(NC(=O)COc2ccc3ccccc3c2Br)c1
",4.6406,0.5399145598749999,2.074978429964004
"C[C@@H](NC(=O)c1cccc(SCC#N)c1)[C@@H](C)N1CCOCC1
",2.14128,0.811050398684,3.259386244005793
"COCCN1C(=O)C(C#N)=C(C)/C(=C\Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
",2.0543,0.353001917746,2.619205203144661
"CCOc1ccc(-c2nnn(C[NH+]3CC[C@@H](Cc4cnn(C)c4)C3)n2)cc1
",0.5773,0.672817672042,4.151331243445966
"Fc1cnc2[nH]cc(I)c2c1I
",2.9112,0.685825947952,3.3520478551141317
"CC(C)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1
",4.2403,0.790808111665,2.368006233189087
"O=[N+]([O-])c1cc(N[C@@H]2C[C@@H](O)[C@H](O)CO2)cc(Sc2ccccc2)c1
",2.6261,0.552795487488,3.704219891558156
"CC(=O)NN=Cc1ccc2c(c1)OCCO2
",0.9278,0.604250799941,2.163712020498833
"C[C@@H]([NH2+]CCc1cccc(C(N)=O)c1)C(C)(C)C
",1.3259999999999998,0.821297308951,3.5477290738343497
"CSc1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(SC)cc3)C2=O)cc1
",5.2565,0.384372641591,2.9307957998947014
"Cn1nccc1C(=O)Nc1ccc2ncsc2c1
",2.2821,0.768233987613,2.3115080295422104
"CCc1c(C)nc2n(c1=O)C[C@H](C(=O)Nc1ccc(Br)cc1C)CS2
",3.54564,0.750812618445,3.1464191900391443
"O=C(Cn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
",1.6343,0.595286291422,3.0559990942517503
"C[C@@H](NC(=O)c1n[nH]c2c1CS(=O)(=O)CC2)c1ccccc1
",1.3716,0.903171803461,2.99447580775872
"CC[C@@H](C)N1C(=O)C=CC1=O
",0.7099,0.557244288356,3.178213752044174
"CC[NH+](CC)CCNC(=O)c1ccc2nc(C)c(C)nc2c1
",0.90114,0.8459513090090001,3.209261818725218
"C[C@H]1CCCC[C@H]1NC(=O)c1cc2ccccc2nc1N1CCCC1
",4.1435,0.8800547469560001,2.8107801389180924
"O=C1[C@H](NCc2nnc3n2CCCC3)CCN1c1ccccc1F
",1.6486,0.934128368297,2.9444833474368513
"COc1ccc(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1
",3.6992,0.7795915724429999,2.526071533531537
"CCNC(=O)c1cc(N(C)C2CCC(=O)CC2)cc[nH+]1
",1.1983,0.909432338511,3.673895465721108
"C[C@H]1c2cc3c(C(C)(C)C)coc3cc2OC(=O)[C@H]1CCC(=O)NCCc1c[nH+]c[nH]1
",3.6503,0.453733911337,4.481163902445005
"COc1ccccc1NC(=O)C[C@H](C)[NH2+][C@@H]1CCN(C)C1=O
",0.2064,0.808211332194,3.7312957880596316
"COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1
",4.0417,0.495829554188,2.288502749575523
"Cc1ccc(/C=C/C(=O)NC[C@H](CC(C)C)[NH+](C)C)o1
",1.27662,0.747160071829,3.896400917592848
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(c1nncs1)C3=O
",4.6645400000000015,0.447393887376,3.018223339532517
"C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(I)c2)c1C
",3.93524,0.295940012935,2.2894232894573503
"CCN(CC)C(=O)C[NH+]1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1
",2.4937,0.7320498690170001,3.5697476591118167
"CCNc1cccc(CN(C)C[C@@H]2CCC[NH+]2C)[nH+]1
",0.0414,0.7819742659460001,5.6113270910850765
"O=C([C@@H]1CCCN1C(=O)C[C@H](O)c1ccc(Cl)cc1)N1CCOCC1
",1.6133,0.8862165328020001,2.936190308258688
"Cc1nc(CCl)[nH]c(=O)c1F
",0.95622,0.657586060137,2.95474781640333
"C[C@@H](c1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1
",-0.4551,0.8038861997390001,4.769985386417818
"COc1ccccc1-c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)o1
",4.2010000000000005,0.559781873799,2.6314051746814577
"O=C1CCCC[C@@H]1Sc1nccn1-c1ccccc1
",3.4761,0.838982184192,2.7333163001581617
"Cc1cccc(OC[C@H](O)CNC(=O)Nc2c(C)cccc2C)c1
",3.17326,0.751699787018,2.398489261820973
"O=C(c1ccc(CS(=O)(=O)c2ccc3ccccc3c2)cc1)N1CCCC1
",4.0497,0.662115570445,1.9081093937906832
"O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1cc2ccccc2oc1=O
",4.4698,0.194714920788,2.322361901861244
"C[C@H](CN1CCOCC1)C(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1
",1.0584,0.7711734988560001,3.3332721591371413
"C[C@@H](Oc1cccc2ccccc12)C(=O)NC[C@H](O)C[NH+](C)C
",0.2287,0.701710226312,3.566643481431827
"C[C@H](NC(=O)N[C@@H]1C[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1
",1.7055,0.871624242111,3.0081149101660563
"C[C@@H](NC(=O)/C(C#N)=C/c1ccc(-n2cccn2)cc1)c1ccccc1
",3.65668,0.552977978744,2.645342406536866
"C[NH2+][C@@H]1[C@@H](CN2Cc3ccccc3C2)C(C)(C)OC1(C)C
",1.7676,0.925404528643,4.212243341821199
"O=[S@](c1cnc2ccccc2n1)[C@@H]1CCC[NH2+]C1
",0.4632,0.873017653821,4.5682918802771955
"COc1cccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c1
",4.13134,0.694337597357,1.9206573480915183
"Cc1csc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])n1
",0.72232,0.8304685297390001,3.6572620863729854
"COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C
",4.7639999999999985,0.561893175037,3.0091701078252
"COc1ccc(CNC(=O)[C@@H](CC(C)C)N2CCCCC2=O)cc1C
",3.0470200000000003,0.816014307779,2.676849959269914
"COc1ccc(Cl)c(NC(=O)NCCCC[NH+]2CCC[C@H](C)C2)c1
",2.5651,0.65763305309,3.943875808262492
"COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1C
",3.75202,0.612595543846,2.5599261987492827
"Cc1nc2ccccc2n1CCNC(=O)NNC(=O)[C@H]1CCCO1
",0.8541200000000001,0.735105721173,2.7996342026685745
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccsc1
",4.1085,0.866018003935,2.1857087291918003
"CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)[NH+](C)C)cc1
",1.2181799999999998,0.627319776798,3.534605772382161
"COc1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1Cl
",4.3961,0.7988914358120001,2.939447543643185
"Cc1ccnc(-c2ccc(Nc3nccn(C)c3=O)cc2)n1
",2.28932,0.803236657015,2.24982006048346
"CCN[C@@]1(C(=O)OC)CC[C@H]([NH+]2CCC(C)(CC)CC2)C1
",1.1552,0.7578500103720001,4.913553421396793
"CN(Cc1cnc2ccccn12)C(=O)c1cc(NC=O)cc2nc(Cc3ccccc3)n(C)c12
",3.6523,0.372048455745,2.8679751269599087
"CC(C)CN(C(=O)[C@@H](C)OCc1ccccc1)C1CC[NH+](C)CC1
",1.7534,0.8310166588150001,3.7590681366774583
"Cc1ccc(Oc2ccccc2NC(=O)c2cccc(OCC(N)=O)c2)cc1
",3.90372,0.632586353496,1.8195348523549697
"O=C(Cc1cccc(CNC(=O)c2nn(-c3ccccc3)c3c2COC3)c1)NC1CCCC1
",3.4338,0.572586117235,2.5086454863180254
"CC(C)[C@@H]1OCC[C@H]1CNC(=O)N1C[C@H]2CCCC[C@H]2C1
",2.8791,0.8625485215209999,3.847776703358965
"CCO[C@@H]1C[C@H]1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",1.9181,0.937232576795,3.1904548757423274
"CC1=CN2N=C(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)[C@@H](Cl)[C@@H]2N=C1
",1.0692,0.7938072714159999,4.802794882861631
"[NH3+]CCCCCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
",0.5963,0.8244340333939999,4.391870128498349
"CC(=O)Nc1ccc(C)cc1NC(=O)CCNC(=O)C1CCCCC1
",2.97852,0.7332161488429999,1.9481765109019185
"Cc1ccc(-c2n[nH]c(SC[C@H]3CCCO3)n2)cc1
",3.0512200000000003,0.861316962152,2.8410517397186013
"Cc1cnc(C(C)(C)NC(=O)c2csc(-c3ccoc3)n2)s1
",3.83312,0.763028516,3.0047139279063604
"CN(C(=O)[C@@H]1CSCN1C(=O)C(C)(C)C)C1CCOCC1
",1.5714,0.7832494540199999,3.2754608613920144
"Cc1nc2c(s1)[C@H](N[C@H]1CCN(c3ccc(Cl)cc3)C1=O)CCC2
",3.87742,0.872764468089,3.407989992799182
"C[C@H]1CN([C@@H](C[NH3+])c2cncn2C)C[C@@H]1C
",0.2909,0.8192920308439999,4.601488183620615
"CCCSc1nc(C)[nH]c1[N+](=O)[O-]
",2.12842,0.461569998155,3.087561508250584
"CCCNc1cc(C)ccc1C(=O)N[C@@H](C)c1nccs1
",3.76442,0.828802605152,2.6224942793567414
"COc1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2C)cc1Cl
",4.50882,0.656797254024,2.1767268253819427
"Cc1nnc(SC[C@@H](O)COc2ccc3ccccc3c2)s1
",3.5317199999999995,0.683575346823,2.628545899259961
"Cc1ccccc1NC(=O)C[NH+](CC(F)(F)F)C(C)C
",1.78912,0.8572099357520001,3.618429316238228
"CSc1ncc(C(=O)NNC(=O)c2ccco2)n1-c1ccccc1
",2.262,0.561902139071,2.3150635732207867
"O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)Nc1ccc(F)cc1
",4.776,0.5798559651199999,1.9814339284843336
"C=CCOc1ccc(/C=C(\C#N)c2nc([O-])c3ccccc3n2)cc1OC
",3.3409800000000005,0.486552351949,2.863918569230629
"CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1
",3.9556,0.35521029240400004,3.323935653613128
"Cc1cc(S(=O)(=O)N2CCC[C@H](C#N)C2)sc1Br
",2.7433,0.820542585974,3.325502484352404
"Cc1nnc([C@H]2CCCCC[C@@H]2[NH3+])n1-c1ccccc1
",2.23392,0.8536601290279999,3.4871046414489024
"CC1(C)C(C[NH2+][C@@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1(C)C
",1.5166,0.7902177547750001,5.640963056111274
"Cc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NC2CC2)N3C(=O)c2ccccc2)cc1
",2.74712,0.7777118865710001,3.2890606078587683
"CCn1c(=O)c(I)cn(C)c1=O
",0.1715,0.705917378846,2.658798137090219
"COc1ccc(CN2C(=O)C[C@H]([NH+]3CCC(c4ccccc4)CC3)C2=O)cc1
",1.7852,0.8119502383120001,3.5567448036162093
"O=C(NCc1cc(-c2ccc(F)cc2F)on1)c1ccc(=O)oc1
",2.503,0.7923262138959999,2.3885852926778006
"Cc1ccc2c(c1)c(C)cc1n[nH]c(=S)n12
",3.16193,0.592156408399,2.517083859963717
"CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1c1cc(F)cc(F)c1
",2.081,0.84124649636,3.209605145534725
"C[C@]1(C(=O)NCc2ccc(C(=O)[O-])o2)CCC[NH2+]C1
",-1.3772,0.741781153237,4.457073349712381
"CCOc1ccc(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)cc1OCC
",2.4671,0.806889957816,2.9678644575370403
"CS(=O)(=O)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
",1.1336,0.921930497993,2.7965194352583573
"O=C(CSc1nnc(C2CC2)s1)Nc1ccc(F)cc1F
",3.4245,0.837493131071,2.2177038551127435
"COC[C@H](O)C[NH+]1CCC(NC(=O)N2CCCCCCC2)CC1
",0.0167,0.6853320565629999,3.896470116620464
"Cc1ccc(NC(=O)C(=O)NCc2ccc(C[NH+]3CCC[C@@H](C)C3)cc2)c(F)c1
",2.20382,0.678451132458,3.802457390532689
"CCC1CCC(N2Cc3ccccc3C[C@H]2c2nnc(C)o2)CC1
",4.4462199999999985,0.800036857489,3.1268708199643225
"CC[NH2+][C@H]1CCN(c2cccnc2)[C@H](C)[C@@H]1C
",1.2682,0.8639876465809999,4.518299646756196
"O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(F)c2cccnc12
",3.1037,0.6880818372399999,3.3822136865013794
"Cn1c(SCc2ccc(F)c(F)c2)nc(C(C)(C)C)cc1=O
",3.6483,0.6215625076510001,2.372226616639168
"COc1cccc(C(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)c1OC
",4.4678,0.7092360571199999,2.9219662368837955
"C[C@@H](NS(N)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1
",2.3468,0.909129269898,2.3377251600170896
"CC(C)(C)[NH2+]CC(=O)N1CCCC[C@H]1CO
",-0.2783,0.723419233972,3.7576311527077615
"CC(=O)Oc1ccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1Br
",4.48168,0.166198000337,2.430616451545255
"COC(=O)N1CC[C@@H](NC2CC[NH+](C3CCCCC3)CC2)C1
",0.7967,0.823566388254,4.1690105627215015
"CC[NH+]1CCC(CCNC(=O)C(=O)Nc2ccc(N(C)C)c(C)c2)CC1
",0.8206200000000001,0.668063781676,3.392117951002122
"COc1cccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@@H]3C)nnc2-c2ccncc2)c1
",4.1249,0.5387022457,3.003368517829622
"N#Cc1ccc(Cn2cnc(NC(=O)NCC3CC3)n2)cc1
",1.72958,0.8846560200660001,2.304505774769174
"C[C@H](NC(=O)NCc1ccc(-c2nc3ccccc3s2)o1)[C@@H](C)CO
",3.3724,0.617511006753,3.1833831576628047
"CCC[NH2+][C@@H](c1ccc2c(c1)CCCO2)[C@]1(C)CCCO1
",2.5952,0.902013871935,4.338332570851072
"O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1
",3.2872,0.551655598341,2.7087448903385223
"COCCn1c(C)c(C)c2cc(C(=O)N3C[C@@H](C)OCC3(C)C)ccc21
",3.5440400000000003,0.819676881313,3.193295507295262
"O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(C2SCCCS2)cc1
",4.4977,0.67693721251,2.8974757050561504
"CCC(=O)N1CCC([C@H](NC(=O)c2cccc(C)c2)C(=O)N(CC)CC)CC1
",2.61042,0.7795625510459999,2.7632141120855174
"C[C@H](C(=O)N1CCC(n2cncn2)CC1)[NH+]1CCCCCC1
",0.289,0.893628287357,4.117111283875346
"Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCN2CCOCC2)cc1
",2.27582,0.702443700353,2.30241951047463
"COC(=O)c1sc(C)cc1O
",1.54872,0.659598729154,2.486108028604922
"Cc1ccc(CNC(=O)c2csc(Nc3cccnc3)n2)cc1
",3.52012,0.736040855279,2.0062070519635
"Cc1ccc(NCC(=O)N/N=C/c2c(C)n(C)c3ccccc23)cc1C
",3.66576,0.531265746303,2.2616819657544927
"CC[C@@H](C)NC(=O)C(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1
",2.7262,0.48434098135,2.6817461185406017
"N#C[C@H]1COCCN1CC(=O)Nc1ccc(F)c(F)c1
",1.12768,0.913242028556,2.8786485366404677
"C[C@@H](CNCc1ccc(Cl)nc1)[NH+](C)Cc1ccccc1
",1.928,0.7700313388969999,3.7379068961978565
"CC(C)S(=O)(=O)c1ncc(C[NH+]2CCC[C@@H](C)C2)n1CCc1ccccc1
",2.1227,0.790897704445,4.169400128291967
"CCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(C)=O)c2)n1
",2.2657,0.482151939895,2.300616936435372
"Cn1ccnc1[C@@H](O)C1CC[NH+](Cc2cn3ccccc3n2)CC1
",0.5963,0.7518448459839999,4.260154776008277
"O=C([O-])c1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1
",3.53,0.839738160617,3.6312612994279347
"O=C(c1ccc[nH]c1=O)N1C[C@H]2CC[C@@H]1C[NH+](CCCc1ccccc1)C2
",1.127,0.844189047427,4.882650725109416
"CC(C)OC[C@@H]([NH3+])[C@H]1CCc2ccccc2C1
",1.827,0.853306344127,3.6290604345293187
"O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1cccs1
",2.0091,0.830462239246,2.725502983753332
"Cc1ccc2c(c1)N(Cc1ncc(C)o1)CC2
",2.85414,0.785334895952,2.4135679947133983
"C[C@H](NC(=O)CCc1ccco1)c1ccc(-n2ccnc2)cc1
",3.2753,0.747198436704,2.6156281481411843
"O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N1N=C(c2cccs2)C[C@H]1c1cccs1
",4.3542,0.298296491825,3.2311576172855183
"CC[C@@H]1CN(C(=O)c2ccc(Br)nc2)CCN1C
",2.0103,0.787923813503,2.777821881526659
"CCS(=O)(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1
",1.6692,0.842543636505,2.109937027025577
"C[NH2+][C@@H](c1ccnn1C)C1(N(C)C)CCC(C)CC1
",1.1649,0.898221394241,4.3472262747989046
"CSCCCNC(=O)N(C1CC1)[C@H](C)c1ccco1
",3.2677,0.767773262269,3.07454533810135
"NC(=O)N/N=C/c1c(-c2ccccc2)cc2ccccn12
",2.6085,0.5591270429190001,2.4522458902934563
"O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccc2c(c1)COC2
",2.1630000000000003,0.8254401032109999,2.2103708461441407
"Cc1cccc(C2=CCN(C(=O)CNC(=O)NC3CCCCC3)CC2)c1
",3.24262,0.8569982879320001,2.308278104848277
"C[NH2+][C@@H](CC[C@@H]1CCCCO1)c1cc(C)c(F)cc1F
",2.85682,0.8771847241930001,3.9336713239043775
"O=[S@](Cc1cn2ccccc2n1)Cc1cccnc1Cl
",2.8316,0.691593929711,3.2415528185654376
"C[C@@H](CNc1cccc(F)c1C(=O)[O-])[NH+]1CCCCC1
",0.0584,0.823810554092,4.466305404772335
"NC(=O)C[C@@H](NC(=O)c1ccc(N2CCCCCC2)nc1)C1CCCCC1
",3.0161,0.7946843524230001,2.762000630390516
"COC(=O)C1=C(C)C(C(=O)O[C@@H](C)C(=O)c2ccccc2)=N[C@H]1C
",2.1336,0.612629237141,3.3384608134835165
"COc1ccc2c(c1)OC[C@H](CNC(=O)CCN1CCCCCC1=O)C2
",2.1552,0.846989519885,2.8103904065368663
"C=CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",0.9938,0.79528705484,3.001215356431828
"NC(=O)c1ccc(N2CCN(Cc3ccc(F)cc3F)CC2)cc1
",2.3859,0.936266285494,1.865642532496805
"CN(C)S(=O)(=O)c1ccc(OC(=O)c2cc(C3CC3)[nH]n2)cc1
",1.7566,0.668685214447,2.3402782345122954
"C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1cccc(Cl)c1
",1.3757,0.69580975387,3.2759456972869128
"Cc1ccc2c(COC(=O)c3cccc(O)c3)cc(=O)oc2c1C
",3.47244,0.576630895815,2.1582975571473093
"Cn1cccc1C[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
",2.207,0.891320348172,3.991065988545676
"CCC[C@@H]([NH2+][C@H]1CCCN(c2ccn(C)n2)C1=O)C1CC1
",1.0576,0.863348220264,4.44303784795796
"O=C(NCc1ccc(Cl)cc1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1
",3.8042,0.6468378702040001,2.0165621600472767
"C[C@@H]1CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)C[C@@H](C)O1
",3.4892,0.6361902282859999,3.278210940567728
"CCC[NH2+]C[C@@H](C)Oc1ccc(C(C)C)cc1
",2.5507,0.721989306244,3.560138883529145
"Cc1ccccc1SCc1nnnn1-c1ccccc1
",3.26302,0.6775586090889999,2.0030216624057786
"O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1
",4.5531,0.337146009345,2.35056931712562
"Cc1nnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1
",2.21342,0.8036058507100001,2.139291035312372
"CCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccc(OC)cc4)nc3c2)C1
",3.4194,0.618160998753,2.629451769428176
"CC(C)CNC(=O)NNC(=O)c1cc(F)ccc1Br
",2.1882,0.745097592052,2.1049955498593587
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1
",5.04652,0.497527292374,1.9822125763054657
"O=S(=O)(c1ccc(CNc2nc3ccccc3o2)cc1)N1CCCCC1
",3.6145,0.722455576528,2.1064244287349148
"CC[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1
",4.6496,0.599303055849,2.8993020685734745
"CC[NH+]1CCC(NC(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)CC1
",-1.0234,0.522741819495,4.52438595544765
"CC(C)CNC(=O)[C@@H](C)Oc1ccc(F)cc1[C@@H](C)O
",2.4185,0.8426921094130001,2.7921884760918125
"CCCc1cc(NC(=O)N(CCC(F)(F)F)C2CCC2)n(C)n1
",3.7114,0.838951322659,2.769951931782767
"CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccccc3F)CC2)n1
",4.995,0.57580045202,2.4697388434625367
"CN1C(=O)C[C@@H](C(=O)N(C)[C@@H]2CCc3ccccc3C2)[C@H]1c1cccnc1
",2.6169,0.839793054982,3.491735899880536
"O=c1[nH]c2ccccc2n1C1CCN(c2cc(-n3ccnc3)ncn2)CC1
",2.1468,0.6064629864109999,2.578555384914946
"CC[C@H](C)NC(=O)Nc1ccccc1SC(F)F
",3.9213,0.7722266804189999,2.5701411028767382
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Oc3cccnc3)nc2)[C@@H]1C
",3.1483,0.7977667381119999,3.276638597183233
"CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cc(C)ccc3Cl)n2)cc1
",5.37502,0.482819720557,2.9227562101373152
"CN(Cc1ccccc1)CN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
",2.4513,0.479753225898,2.6673730327573804
"COC(=O)C[C@H](NC(=O)Nc1cc(F)ccc1F)c1ccc(OC)cc1
",3.3993,0.755212324878,2.43043256038302
"CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1
",2.2906,0.7585350442129999,2.9716641165806994
"C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
",3.1137,0.571753357396,2.8604624335670965
"c1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1
",4.4323,0.432446783487,2.189981101892577
"CC(=O)N[C@H](CC(=O)N(C)[C@H]1CCc2ccccc2C1)c1ccccc1
",3.2698,0.8847091837350001,2.8858609980775785
"CCN(Cc1cccs1)C(=O)N[C@@H](C)c1cc(OC)c(OC)cc1C
",4.36642,0.762184405158,2.6853462803401467
"O=C(COc1ccccc1[N+](=O)[O-])NC1CCC(c2ccccc2)CC1
",3.8162,0.612081623864,1.9725790279252
"C=CCC[C@H](C[NH+]1CCCOCC1)Oc1nc2ccccc2s1
",2.3151,0.79122874707,4.515217392630923
"C[C@H](NC(=O)N1CCCCCC1)c1cccc(NC(=O)c2ccccc2)c1
",4.5855,0.795870314976,2.2585260741774977
"Cc1csc(CN2CCC[C@H]2CCl)n1
",2.65472,0.739980067257,2.9893363489191884
"C=CC[NH+]1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1
",1.03778,0.351123416595,4.377136897080397
"Cc1nc(C[C@](C)([NH3+])c2cc(F)cc(F)c2)sc1C
",2.73794,0.919451969117,3.616684141140708
"Cc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Br)cc2)s1
",4.1574,0.735223679516,2.5199946765103185
"COCC(=O)N1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21
",-0.6848,0.705478044134,3.7161562510727637
"CC[NH+]1CCN(c2ccc(C(=O)N[C@@]3(C#N)CCC[C@@H](C)C3)cc2)CC1
",1.61368,0.870195815076,4.190804865021447
"COCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)cn1
",2.4557,0.7749469186650001,2.8354226391509862
"CN(Cc1ccccc1)C(=O)CCNc1ncnc2nc(N)ccc12
",2.0676,0.7182228011030001,2.3174185438689503
"COc1ccccc1CN1C(=O)c2cc3ccsc3n2C[C@@]1(C)C(=O)NCc1ccccc1
",4.4425,0.443652025592,3.0552357762365068
"CC[NH2+][C@H]1CCN([C@@H](C)c2ccc(C)cc2)[C@H](C)[C@@H]1C
",2.73822,0.890858338002,4.411843773423128
"COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1C(N)=O
",1.3818,0.909448445378,2.123074595034794
"O=C([C@H]1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1)N1CCC(F)CC1
",1.3014,0.853657496415,4.164393634687261
"CCOCC(=O)N1[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
",1.8983,0.8344808569869999,3.5296649008412206
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1cccc(F)c1
",4.6013199999999985,0.7723788014049999,3.0275232267651915
"CN1C(=O)CC[C@H](NCc2ccc(C(=O)[O-])cn2)C1=O
",-1.3179,0.723016048086,3.286184180996111
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)NC2CCCCC2)CC1
",2.0238400000000003,0.807622286061,3.104609831089741
"C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
",0.5996,0.8553259163410001,2.5931330103525934
"CC(C)c1nc(N(C)C[C@@H]2CC[NH+](C)C2)sc1C(=O)[O-]
",-0.3992,0.833255520174,5.1352529173109716
"CN(Cc1ccccc1)C(=O)CCNC(=O)N1C[C@@H]2CCCC[C@H]2C1
",2.8667,0.886893949767,2.8540979734807905
"CN(Cc1nccn1Cc1ccccc1)C(=O)c1ccc(C(N)=O)cc1
",2.3025,0.7432403436049999,2.018710570544741
"CCS(=O)(=O)C[C@@H](C)[NH2+]C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",0.9502,0.58788227092,3.684760350433853
"O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl
",4.3804,0.48532782682,2.167542943499248
"C[C@H](CNC(=O)c1cnc([C@@H]2CCCO2)s1)C[NH+]1CCCC1
",1.0392,0.833280709575,4.664121777183212
"O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CC[NH+]2CCCCCC2)CCO1
",0.7015,0.826828183124,3.695004220302048
"Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccccc1
",4.16912,0.703496848081,3.05795011167846
"COc1cccc(C(=O)N2CCN(C(=O)[C@H](C)n3nc(C)cc3C)CC2)c1
",2.0541400000000003,0.829911230489,2.5843551866035335
"CC[C@@H](C)NC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1
",3.5632,0.8964848093089999,2.978910568280357
"Cc1cccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1
",3.55536,0.565465639287,2.88810176549994
"C[C@H]1CCC[C@@H](NC(=O)COc2ccccc2N)C1
",2.3425,0.819470080756,2.6638937577517416
"Nc1cccnc1SCC(=O)N1CCc2ccccc2C1
",2.3408,0.884836616081,2.160048916775171
"COC(=O)c1sc2cccc(F)c2c1CSc1nnnn1C
",2.6428,0.536088751306,2.5188836549535054
"CN(C)C(=O)Nc1cccc(CNC(=O)NCCC(F)(F)F)c1
",2.5317,0.7738457085770001,2.192480219623958
"C[C@H](CCc1ccccc1)NC(=O)NCc1ccccc1F
",3.6462,0.8177127813989999,2.1781253292050184
"C#CCOc1ccccc1CN(C)C(=O)Nc1nnc(-c2ccsc2)s1
",3.9425,0.631620722186,2.619262720232893
"CN(C)c1cc[n+](C[C@@H](O)CSc2ccccc2)cc1
",2.1933,0.654294516829,3.010597003962617
"CC(=O)NCc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)s1
",3.5086,0.789231370575,2.1175680120433817
"Cc1c[n+]([O-])cc(C[n+]2ccccc2)[n+]1[O-]
",-0.40238,0.5272934550330001,3.845763859963716
"CC1(C)C[C@](O)([C@@H]2CCOC3(CCC3)C2)CCO1
",2.6558,0.7787115605,4.5475393111384985
"CSc1ncc(C(=O)N(C)CCC(C)C)n1-c1ccc(F)cc1
",3.8514,0.728829449375,2.3858013114353724
"Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)n12
",3.71372,0.396007102912,3.3903148147269686
"CCOc1ccc(CN(C(=O)Cc2coc3cc(C)ccc23)[C@@H]2CCS(=O)(=O)C2)cc1
",3.89832,0.537557293944,2.88447897731896
"CCOC(=O)[C@@H](C)c1ccc(OC)c(OC)c1
",2.3704,0.7391831646799999,2.197352261455567
"Cc1ccccc1C(=O)NC(=S)Nc1cccc(OCC(C)C)c1
",4.156619999999998,0.770378656761,1.8927489922793423
"CC[C@@H](C)[C@H](C)NC(=O)Nc1ccccc1-n1nc(C)nc1C
",3.44024,0.868930567151,3.0623164553329265
"CO[C@@H]1CCCN(C(=O)/C=C/c2ccc(S(=O)(=O)N(C)C)cc2)C1
",1.5875,0.761676401458,2.6918337770072793
"CCC[NH2+][C@@H](C)c1ccc(SCC(C)C)cc1
",3.4691,0.7192295219050001,3.7529568868024663
"CC(=O)N1N=C(N)S[C@@]1(C)c1ccccc1
",1.6843,0.8119014067620001,3.302365881932026
"COc1ccc(C2(C(=O)NC[C@](C)(O)c3cccs3)CCOCC2)cc1
",2.8288,0.809147385608,3.1056433711938305
"C[n+]1noc([O-])c1SCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
",1.8787,0.365991213943,3.5451767745315337
"CC[C@H]([NH2+]C[C@H]1CCCN(c2ncccn2)C1)c1cc(F)ccc1F
",2.6859,0.8701896288140001,3.8800479734807904
"Cc1ccc2c(c1)[C@H]1C[NH+](C)CCC[C@@H]1N2Cc1c(CO)c[nH+]c(C)c1[O-]
",0.46434,0.844684441335,5.458317528777953
"C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc2c1
",3.64392,0.4508118320440001,2.466577829476524
"O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)Nc1ccc(Cl)cc1
",2.8787,0.729335565536,2.201639542763236
"COc1ccc(OC)c(C(=O)C[C@H]2C(=O)Nc3ccccc32)c1
",3.0125,0.8529823433470001,2.6199701811712988
"[NH3+]CCc1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1
",0.0881,0.591809403125,3.0261611273493814
"O=C(Cc1ccn[nH]1)N1CC[C@@](C(=O)[O-])(C(F)(F)F)C1
",-0.5169,0.8434796359450001,3.8083188663107954
"Cc1noc(CN2CCCC[C@@H]2c2nc3ccccc3o2)n1
",3.24642,0.727221367405,2.8463935286978312
"CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
",2.2279,0.617687702076,2.280215137070256
"COCC[C@@H](C)C(=O)N(C)Cc1ccccc1N1CCCC1
",2.9178,0.7695907423720001,2.618079281704132
"CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2=O
",3.8459,0.6455227515959999,4.34778487071115
"Cc1cc(NC(=O)Cn2ccccc2=O)n(C)n1
",0.52892,0.875420899942,2.1884437336842244
"O=C(NCCC(=O)N1CCc2ccc(Cl)cc2C1)C1CCCCC1
",3.3113,0.8910511480650001,2.072916416030152
"O=C(N/N=C\c1cccnc1)Nc1cccc(Cl)c1
",2.8906,0.6621123226619999,2.009621810657384
"CCOc1ccc2c(c1C)O/C(=C\c1cccc(OC)c1OC)C2=O
",4.02712,0.741774224875,2.34472244496785
"CCOC(OCC)[C@H](O)c1cccc(F)c1F
",2.3973,0.7834829109129999,3.069106107609413
"CCC[C@@H]1CN(C(=O)Nc2ccccc2N2C[C@H](C)O[C@H](C)C2)CCO1
",3.333,0.877428848601,3.2921794982462456
"CCN1CC2(CCC1=O)CCN(C(=O)c1ccc(C)c(C)c1)CC2
",3.16814,0.824662304119,2.761547815207884
"O=C([O-])CC1CCN(S(=O)(=O)c2cc[nH]c2)CC1
",-0.4446,0.8333826992219999,3.000944349068837
"O=C(c1cccnc1)N1CCN(C(=O)c2ccccc2N2CCOCC2)CC1
",1.5164,0.8154575885259999,2.05461392364953
"C[C@@H]1CN(CCCNC(=O)NNC(=O)Cc2ccc(F)cc2)C[C@@H](C)O1
",1.1979,0.528272627904,2.9512403732377765
"C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)C(C)(C)c1ccccc1
",3.63268,0.7861278279620001,2.8330848897437995
"CCOc1ccccc1OCC(=O)N(C)CC#N
",1.44608,0.7218814234350001,2.0402178875303765
"COc1cccc2sc(N(CC[NH+](C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12
",1.0786,0.564672864038,3.0223228017456334
"Cc1ccn2nc(N[C@@H](C)c3ccc(C#N)cc3)nc2c1
",3.0825,0.788860238934,2.9112389990438348
"Cc1cc([C@@H](C)NC(=O)C[C@H](C)NC(=O)c2ccccc2)c(C)s1
",3.75074,0.813921960188,2.7929090867487107
"CC(C)C[C@@H](C)CC(=O)NC1CC(C)C1
",2.9734,0.7366661047349999,2.766316663096056
"Cc1ccc(CCNC(=O)N[C@H]2c3cccc(F)c3CC[C@H]2C)cn1
",3.69442,0.8663167365950001,3.230688249753813
"C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1
",3.2357,0.800679838406,2.8944144890674033
"Cc1cccc(-c2nc(C[NH+]3CCC[C@@H](Cn4cncn4)C3)no2)c1
",1.13162,0.7639667699349999,4.2544713102791265
"CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F
",2.8017,0.552131857156,2.902290370773532
"CCc1ncc(CN(C)c2cnccc2C#N)s1
",2.60858,0.8431183940070001,2.866533978028114
"CCC[C@H](NC(=O)c1cc(OC)ccc1Br)C(=O)OC
",2.5292,0.8044977712739999,2.385136815028744
"Cc1c([C@H]2CCC[NH+]2Cc2cc(C(F)(F)F)ccc2F)cnn1C
",2.80642,0.846260376037,4.3465776182172435
"Cn1c(C(=O)NCc2cn(-c3ccccc3)nn2)c(Cl)c2ccccc21
",3.3424,0.59177077308,2.317462720232891
"FC(F)(F)Oc1ccccc1NCc1nc(-c2ccco2)no1
",3.8403,0.744027425351,2.3628327799668405
"O=C(NCc1ccccc1F)NC1CCN(C(=O)c2ccco2)CC1
",2.5227,0.89276631676,2.069841620792028
"O=C(NCCOc1ccccc1)c1ccc(Cn2cccn2)cc1
",2.7402,0.677328506258,1.8032616230582743
"CCOc1cccc(O[C@@H]2CCC[C@](CO)([NH2+]C)C2)c1
",1.331,0.835548785897,3.914478828242143
"O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2cccs2)CC1
",3.0371,0.835690051194,2.2995960689461032
"O=C([O-])c1ccc2c(c1)CCN2C(=O)c1ccn[nH]1
",-0.0239,0.8409564894220001,2.8396950973706723
"C=CCC[C@@H]([NH2+][C@@H](C)c1ccc(F)cn1)c1ccccc1
",3.5526,0.756039096046,3.923839973120933
"SCC1(COC/C=C/c2ccccc2)CCC1
",3.8165,0.576322741715,2.6827033165344325
"CCSc1ncc(Cl)c(C(=O)Nc2cc(C)ccn2)n1
",3.19772,0.683373480326,2.3816883228639654
"O=C(Cc1cccc2cccnc12)N(C1CC1)[C@H]1CCS(=O)(=O)C1
",1.9554,0.854935837347,2.888045377171821
"C[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)cc1
",1.8743,0.900939271273,3.0646287494389624
"CCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12
",4.9308,0.486064893304,2.926158953979044
"CN(C)c1nc(N)nc(COc2ccc3ccccc3c2C=O)n1
",2.0645,0.7213199571960001,2.426719229329384
"O=C([O-])CCC(=O)Nc1scc2c1c(=O)oc1ccccc12
",1.4763,0.7421057434620001,2.7887987914299335
"O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2
",3.9442,0.7176555614200001,2.572271192607252
"CC[C@@H](CNC(=O)NC1CCCC1)c1ccccc1
",3.422,0.819365165921,2.350938308150172
"O=C1CS[C@H](c2ccccc2)N1c1ccc(F)c(Cl)c1
",4.2577,0.792596106706,2.5317678541650483
"CC(C)Nc1nnc(SCc2cc(-c3cccs3)on2)s1
",4.3672,0.645058661318,2.6394867477966084
"COc1cc([C@H]2NCCc3ccccc32)ccc1Cl
",3.5837,0.880668020688,2.4693480983599603
"CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C#N)c1
",3.08378,0.834810639103,1.9385572877667323
"CCNc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)ccn1
",0.405,0.8653069104950001,5.074787653421189
"Cc1cccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)c1
",4.88166,0.604905302851,1.7869412817463657
"O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cn[nH]c1
",1.9619,0.5709460813,2.114047100200059
"CC(C)CCN1CC2(CCN(C(=O)C[C@@H](C)N3CCOCC3)CC2)OC1=O
",1.9567,0.707713900111,3.664819755498601
"C[C@@H]([NH2+]Cc1nc(C2CC2)cs1)c1c[nH]c2ccc([N+](=O)[O-])cc12
",3.2346,0.523426755674,3.869342662239694
"Cc1cc(C)c(S(=O)(=O)N[C@@H](C)c2cc(C)ccc2C)c(C)c1
",4.2682,0.872231596874,2.5220100570079467
"COCCc1noc(-c2cc(Cl)ccc2NC(=O)C=C(C)C)n1
",3.4836,0.799549963469,2.5075239075892166
"O=C(c1ccccn1)N1CCC2(CC[C@@H](CNC(=O)C3(c4ccccc4)CC3)O2)CC1
",3.0834,0.798684574133,3.4789713839026533
"COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc3c(c1)OCO3)C2
",3.2549,0.798117274691,2.3413933391070754
"Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
",3.6322,0.226841874233,2.56011359862649
"CC(C)[C@@H](CNC(=O)CCS(C)(=O)=O)c1ccccc1
",1.9771,0.841222562361,2.564349635541566
"C[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1cccnc1
",2.7619,0.9006358737190001,2.978835636152107
"Cc1cc(F)ccc1NC(=O)C(=O)NCc1ccccc1C[NH+]1CCC(C)CC1
",2.20382,0.678451132458,3.1678925012585624
"CCc1nsc(N2CCCN(S(=O)(=O)CCC3CC3)CC2)n1
",1.7425,0.792276671803,2.651527575549041
"Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)[C@@H]3C(=O)CCCC3=N2)cc1C
",4.91092,0.6916403107860001,3.5266451961513012
"Cc1ccc(N(C)C(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1
",3.74742,0.589750386706,2.588353179126873
"CC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Br)cc12
",2.22608,0.786423263846,3.8412158899986544
"CCOC(=O)c1cc(Br)c2[nH]cnc2c1
",2.5021,0.8509981511839999,2.4308913605621587
"CCC1(C(=O)NC2CCC(O)CC2)CCCC1
",2.3765,0.794620783679,2.43716850491748
"CC1(C)CN(C/C(N)=N/OCC(=O)NC2CC2)CCO1
",-0.3354,0.409918450472,2.833869361825004
"O=C(COc1ccc(-c2ccccc2)cc1Br)NC[C@@H]1CCCO1
",3.7901,0.792098130643,2.3759404902939916
"CC(C)[C@H](C)N(C(=O)NCc1ccco1)C1CC1
",2.9981,0.863776464341,2.9131611970682587
"C[C@H](NC(=O)N[C@H]1CC[NH+](CC2CC2)C1)c1ccc(-c2ccncc2)cc1
",2.176,0.7371997875190001,4.090917902493306
"Cc1csc(-c2cccc(NC(=O)N3CCSC(C)(C)C3)c2)n1
",4.47782,0.8332952752439999,2.6237778794827094
"Cc1cc(O)c(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C
",1.18754,0.6850224792919999,3.930317274597721
"C[C@@H]1C[C@H]1C[NH+](C)[C@@H]1CCCC(C)(C)[C@@H]1[NH3+]
",0.3463,0.711552777356,5.860690865989421
"CC(C)[C@@H](NC(=O)C[C@@H](C)c1ccc(F)cc1)C(=O)N1CCOCC1
",2.3189,0.85775157815,2.8264144450526967
"S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH]1
",4.40629,0.622723891648,2.052356209736472
"C[C@@H](CS)CN(C)c1ccc(F)cc1
",2.8278,0.7475641682690001,2.7843099724009703
"O=c1c([N+](=O)[O-])cccn1Cc1ccc(F)cc1Cl
",2.5973,0.6401173454,2.1476459849446385
"Cc1n[nH]cc1CNC(=O)Cc1ccc(C(F)(F)F)cc1
",2.59582,0.908627672539,2.510500119105909
"Cc1ccc(N2C[C@H](C(=O)NCCCC(=O)NC3CC3)CCC2=O)cc1C
",2.2214400000000003,0.7235074547139999,2.605707801988149
"CCOC(=O)C[C@@H](C)CNC(=O)N1CC[C@H]1c1ccc(Cl)cc1
",3.3857,0.7929764556000001,2.9599461256625967
"Cc1csc(CNC(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)n1
",0.46042,0.77442520383,4.7465113271505786
"O=C(N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)[C@@H]1CC12CCOCC2
",4.2744,0.830893598409,4.054485479768515
"CCc1nn(C)c2c1NC(=O)CC(C)(C)N2
",1.5152,0.764192586487,3.3706572410012834
"CCC(=O)N1CCC[C@@H](/C([O-])=N/c2nc(-c3ccc(C)s3)n[nH]2)C1
",1.88052,0.679202788028,3.748864834185396
"Cc1c(C(=O)O[C@H]2C(=O)OCC2(C)C)sc2nccn12
",1.81262,0.7955504337479999,3.5866859991779285
"Cc1cc(NCc2nccn2Cc2ccccc2)ccc1F
",3.99102,0.7439674133499999,1.973211337955988
"COc1ccccc1N1C(=O)/C(=C/C=C\c2ccco2)C([O-])=NC1=S
",2.3183,0.623473981463,3.044899990239481
"CCc1nsc(N2CCCN(Cc3cc(C)n(Cc4ccco4)c3C)CC2)n1
",3.87244,0.609421641988,2.6932554079105278
"CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1C
",4.144819999999998,0.802062780013,2.119404027325146
"CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccnc4)C3)c(C)cc2NC1=O
",2.53892,0.7097767639139999,3.362472710469315
"Cc1nc(-c2cccc(OC(=O)Cc3csc(-c4cccs4)n3)c2)no1
",4.37812,0.359994927285,2.44969973237864
"Cc1ccc(Cc2nc(C(=O)O[C@H](C)C(F)(F)F)cs2)cc1
",4.14992,0.760658993118,2.799207966567653
"CN(C)c1nc2ccc(NC(=O)c3cccc(OCC(N)=O)c3)cc2o1
",2.0102,0.7039562488590001,2.26789566438463
"COc1cccc(CN2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c1OC(F)F
",2.5968,0.7854366632590001,2.960633843046008
"CCOC(=O)c1cc(C#N)c(SCC(=O)NC2CCCC2)nc1C
",2.5893,0.626379022656,2.328175398708733
"O=C(C[NH+]1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1)NC1CCCCC1
",1.713,0.791413317726,4.033263893133468
"Cc1csc(/N=C2/S/C(=C\c3cccc(Cl)c3)C(=O)N2C)n1
",4.33872,0.725841303815,2.603459089196681
"Cc1ccc(-c2nnco2)cc1NC(=O)N1CC[C@@H]2CCCC[C@H]21
",3.84142,0.881294444664,3.1632048709644964
"CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S
",2.3867,0.5852522504850001,2.7258975284669114
"CSC[C@@H](C)N(C)C(=O)Nc1cccc(I)c1
",3.5064,0.8109838106720001,2.9643569437298147
"Cc1csc([C@H](NC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)C2CC2)n1
",3.64352,0.8235267760430001,3.573160303797533
"C[C@@H](CC1CC1)n1c(N)nc2cccnc21
",2.3746,0.857087539279,3.0125592385753834
"CCNC(=O)c1ccc(Cl)nn1
",0.8797,0.755868072761,2.13544925371553
"O=C(NCCc1nc2ccccc2[nH]1)NC[C@@H]1CCN(c2ccccc2)C1
",2.9311,0.6248155978800001,2.5928203789112256
"NS(=O)(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1
",1.2331,0.902699926958,2.578103197875828
"COc1cc(-c2ccccc2)sc1C(=O)NCc1nc2ccccc2[nH]1
",4.23,0.5351906476789999,2.1840594489778287
"O=C(NN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)ccc1O)c1ccccc1
",4.0662,0.55502406136,2.797023115582021
"O=C(Cc1cccc2ccccc12)Nc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1
",4.4998,0.411649707823,2.275044873525312
"CC(C)CC[NH+]1Cc2cccc(NC(=O)[C@H]3CCO[C@@H]3C)c2C1
",1.9947,0.876630936701,4.602589228422018
"O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1cccs1
",2.6585,0.7498594296709999,2.247439885888655
"CC(=O)N[C@H]1CSC[C@@H]1OC(C)=O
",0.1696,0.6665535668729999,3.585154454345941
"CCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OCC)cc1)C1=C(CCCC1=O)N2
",3.2999,0.7503527974680001,3.0702857009426165
"CCc1c(C(=O)OCCN2CCOC2=O)cnn1-c1cccc(Cl)c1
",2.6971,0.734366025049,2.4928557865558414
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)[C@@H](C)[NH+]3[C@@H](C)CC[C@H]3C)C2)c1
",1.0675,0.790099595011,4.691627077753837
"C[C@@H]1CCC[NH+](CCNC(=O)N(C)C2CCCCC2)C1
",1.2753,0.809769085767,4.382699880873722
"COc1ncccc1C(=O)N1CCC[C@H]1[C@H]1CCCC1=O
",2.064,0.857763441482,3.056376126967087
"Cc1cc(C)c(S(=O)(=O)NCC#CCOc2cccnc2)c(C)c1
",2.36756,0.8463651506380001,2.553289061165678
"CCn1cc(S(=O)(=O)Nc2ncn(Cc3ccccc3C)n2)cn1
",1.65202,0.738326965935,2.4567999985601543
"CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
",4.4556,0.637294138222,1.8595249611201543
"O=C(NC[C@](O)(Cc1ccccc1)c1cccs1)C1(c2ccc(F)cc2)CCOCC1
",4.1821,0.557917836145,3.146265236060218
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)Nc2ccc(C)c(F)c2)c1
",2.92492,0.754591063973,2.467045936055277
"CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1
",4.50802,0.6129052986729999,3.100596210137314
"CC(C)CC[C@H]([NH3+])c1cc(F)cc(Br)c1
",3.3074,0.857458046225,3.5224884974155835
"N#Cc1ccc(CN2CC[NH2+]CC2)cc1
",-0.06272,0.7516412585050001,3.2627013006220986
"CCCC(=O)N[C@@H]1CCC[NH+](Cc2ccc(F)c(OC)c2)C1
",1.2979,0.841111661758,4.052524250818449
"COc1ccc(Cc2nccs2)cc1C=O
",2.555,0.760217013036,2.295704997087462
"COc1cccc([C@H](CNc2ccc(Cl)cn2)[NH+](C)C)c1
",2.0413,0.861704256532,3.472537825640968
"CC(C)Oc1ncnc(N[C@@H](C)CC2CC2)c1N
",2.4465,0.810642316364,3.0406249333319963
"COc1ccc(NC(=O)Cn2c(=O)cc(C)c3cccc(C)c32)cc1Cl
",3.91904,0.7315440099580001,2.104564104848276
"CCc1noc(C)c1C(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",2.94262,0.934008364788,3.0911938179702894
"COc1cc(C)c([C@@H](C)[NH2+][C@@H]2CCc3sc(Cl)cc32)cc1OC
",4.03902,0.849064201038,4.082817279508752
"Cc1ccc([C@@H](O)[C@@H]2CSCCS2)cc1
",2.87702,0.8514755169310001,3.5283954643370463
"Cc1ccc([C@@H](C)[NH+](C)C2CCC([NH3+])CC2)cc1
",1.12382,0.813934906688,4.819574701757602
"Cc1cc(C)c(NC(=O)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)c1
",2.53586,0.598536435731,2.2637008189571226
"Cc1ccccc1[C@H]1CCCN1C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1
",0.97702,0.83847107565,3.81563935664402
"O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1
",1.7165,0.814281728332,2.6555539558343018
"CCC(CC)c1nnc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C2CCCCC2)s1
",3.4652,0.740843836475,3.476874815300942
"Cc1cc2ccccc2n2c(=O)n(C[C@H](C)NC(=O)CCCn3cncn3)nc12
",1.53422,0.518203924027,3.1458187802070348
"CC(C)(C)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccccc1)N(c1ccc(F)cc1)C2=O
",4.0552,0.648970470565,2.9677050898926502
"CCCN(CC1CC1)c1cc2c(cc1Cl)[C@@H](N)C(=O)N2
",2.9183,0.869846690449,3.3183676774996074
"CC(=O)N[C@@H]1Nc2ccc(NC(=O)[C@@H]3C=c4ccccc4=[NH+]3)cc2S1
",-0.8745,0.60550573587,4.4386402811730985
"O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1c(Cl)cccc1Cl)n1ncnc1N2
",5.0621,0.60751525264,3.757447107426193
"CC(C)[NH+](CCO)Cc1ccc(C#N)cc1
",0.34388,0.7671321020190001,4.005048749064892
"CN(Cc1ccccc1Cl)C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
",1.1551,0.90485806229,4.013893614428452
"Cc1cc2ccccc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2
",4.04522,0.6805353873559999,2.144801959099288
"CCOc1ccccc1[C@@H]1Nc2c(ccc([N+](=O)[O-])c2C)[C@H]2C=CC[C@H]21
",5.128419999999998,0.4531009234660001,3.4884599556267015
"O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1Cl
",4.4686,0.457722499444,2.6868129343716287
"Fc1ccccc1C1(C[C@H]2CCCO2)C[NH2+]C1
",1.2096,0.848613400242,3.7566327610801657
"C/C(=N/NC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1
",1.5388,0.524933659209,2.253110113261373
"CC(C)(C)OC(=O)N1CC(=CC(=O)NCc2cccc3cccnc23)C1
",3.0281,0.851749342154,2.5340487202328905
"O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)Nc1ccc(F)cc1
",4.3398,0.6643480758560001,2.6190297525426214
"CC(C)C[NH2+]CC(C)(C)Cn1ccc(C(F)(F)F)n1
",2.1475,0.8527970561229999,3.8298230973706717
"CN1CCC(CNC(=O)NCC(C)(C)c2ccccc2)([NH+]2CCCCC2)CC1
",1.7966,0.7020472353210001,3.6232161985088176
"O=C(c1cccc(Cl)c1)N1CCC(CN2CCOCC2)CC1
",2.5244,0.8557102985089999,1.9537574918021416
"O=C(OCC1CC1)c1ccccc1C(=O)c1ccc(F)cc1
",3.6235,0.60910881858,1.7967977988741026
"Cc1ccc(N2C[C@@H](C(=O)OCc3nc(C)no3)CC2=O)cc1
",1.7827400000000002,0.8053029444509999,2.665760477029288
"CCOC(=O)c1cnn2c([O-])cc(CCl)nc12
",0.7184,0.605821606727,3.067242031922389
"COc1cc(C(=O)Nc2cc(C)ccc2F)cc(NC(C)=O)c1OC
",3.36202,0.8537886510320001,1.9563419601585432
"COCCn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(F)ccc21
",2.7779,0.693486282996,2.2867427587411497
"COCCN1C[C@H](C(=O)Oc2ccc(C)cc2C)CC1=O
",1.7037400000000005,0.616744078332,2.5931888664178397
"Cc1ccc(-n2cc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c(-c3ccccc3)n2)cc1
",3.31112,0.6083610876650001,2.711058058625172
"O=C(NNC(=O)N[C@@H]1CCSc2ccc(F)cc21)Nc1ccccc1
",3.3985,0.607399393284,2.7652023840190765
"C1CC2(C1)C[C@@H]([NH2+]C1COC1)CCO2
",0.0503,0.699139917604,5.112602496761623
"C[C@@H]1CCN(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc21
",3.7488,0.607808343843,2.5782291576346523
"CC1(C)C[C@H](NS(=O)(=O)c2ccccc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12
",3.7035,0.656043560703,4.02386264727606
"C[C@@H]1C[NH+](Cc2cn(CC[NH3+])nn2)C[C@H]1C
",-1.8093,0.67358422574,5.6355563664986335
"Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(Br)cc4)sc3nc12
",4.2324199999999985,0.512650246289,2.2548033488526986
"CCc1ccc(-c2ccc3nnc(SCC(=O)Nc4cccc(F)c4)n3n2)cc1
",4.2236,0.465238589119,2.186373712730015
"Cc1c(N)nnn1-c1ccccc1[N+](=O)[O-]
",1.0661200000000002,0.609042468653,2.442880992830851
"CNC(=S)NCCC1=c2cc(Cl)ccc2=[NH+][C@H]1C
",-0.923,0.658653079873,4.2522932661420425
"CCC(=O)N[C@H]1CCC[NH+](Cc2cc[nH]n2)C1
",-0.5168,0.6861992180580001,5.047814064827593
"O=C(O[C@@H]1CCc2ccc(Cl)cc21)[C@H]1COCCO1
",2.2859,0.782331855302,3.3423989325769163
"COC(=O)c1cn([C@H]2[C@@H]3OC(C)(C)O[C@H]3O[C@H]2[C@H](O)CO)nn1
",-1.1646,0.692851788422,4.360762383395143
"COc1ccc(-c2nc(CN3CC[C@@]4(CCCO4)CCC3=O)c(C)o2)cc1
",3.72032,0.797412640822,3.4518735237950833
"O=C1/C(=C\c2ccc(Cl)nc2)C2(CCC2)Oc2ccccc21
",4.3164,0.557352627616,3.1417297248094123
"O=C(CSc1nnc(-c2cccs2)o1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
",2.8485,0.649710786431,3.1486029972544225
"Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1F
",1.99132,0.648454442964,2.1985195689763426
"CC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCCN(c3nccs3)CC2)cc1
",1.4679,0.7869336060259999,3.953438752755334
"COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)C2)cc1
",2.76242,0.6864856033969999,3.1497397057791883
"O=C(Nc1cccc(Cl)c1)C1CN(S(=O)(=O)C2CC2)C1
",1.7025,0.926905359567,2.151287590263232
"Cn1cc(NC(=O)c2cccnc2[S-])cc(Br)c1=O
",1.7009,0.8530038140530001,3.0351524938203753
"CC(C)[C@H]1C[NH+](Cc2ncc(-c3cccs3)o2)CCS1
",2.5594,0.939437400412,4.785873872218131
"CCC1CCC([NH+]2CCN(c3cc(C)nc4ncnn34)CC2)CC1
",1.1064200000000002,0.928356988258,3.883713463330679
"Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)c1
",4.68764,0.571232549797,1.8795589386152416
"CC(C)[C@H](CNC(=O)N1CC[C@@H]([N+]2=CCCC2)C1)N1CCOCC1
",1.0042,0.772473588794,4.0778127352741
"CCOC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
",3.3182,0.4688409201650001,2.1505045402216627
"NS(=O)(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1
",2.7899,0.680247625642,2.2432108877501182
"NC(=O)N1CCC[C@H](C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)C1
",1.4425,0.7220211527760001,3.623761897633304
"COCc1cccc(NC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
",3.52142,0.8610986528100001,1.96420812158574
"[NH3+][C@H](c1ccc(Cl)cn1)[C@H]1CCc2cccnc21
",2.143,0.902745103461,3.8283809502783104
"Cc1cc([C@H](C[NH3+])N2CCCC(C)(C)CC2)ccc1Br
",3.55262,0.8748652698980001,3.3983682369401667
"COc1c(Br)cccc1CNC(=O)N1CCOC[C@H]1C
",2.388,0.91738564663,2.755279305871236
"[NH3+][C@@H](Cc1ccc(F)c(F)c1)c1ccc2c(c1)COC2
",2.5207,0.917226895209,3.3690204857439934
"C[NH2+]Cc1ccc(OCc2c[nH+]cn2C)c(Cl)c1
",0.7648,0.868668250407,4.257176511964765
"C[C@@H](c1ccncc1)N(C)C(=O)c1ncccc1C(F)(F)F
",3.3286,0.857641907951,2.849672581952269
"CC(C)[C@]1(C[C@@H]2Cc3ccccc32)CCCCC[NH2+]1
",3.2486,0.843099229603,4.2577052262832105
"C[NH+](C)[C@H](CNC(=O)c1cncc(Br)c1)c1ccco1
",1.0527,0.867935921444,3.7585815036734336
"C[C@H]1CN(CC(=O)Nc2nccs2)C[C@@H](C)S1
",1.9074,0.917424600625,3.2870546652985513
"N#Cc1ccc(OC(=O)C[C@@H]2C=CCC2)cc1
",2.81998,0.449938248744,2.7961872351774972
"COC(=O)[C@H]1CCCN1C(=O)C1=C[C@@H](NC(=O)c2cc(OC)ccc2Br)[C@@H](O)[C@H](O)C1
",0.772,0.522165155029,3.7946370127735367
"COc1ccccc1[C@@H]([NH2+]CC(C)(C)O)C1CCCC1
",2.2608,0.840034592103,3.5721108992778285
"Cc1ccc(C(=O)Nc2nc(S(C)(=O)=O)oc2-c2ccccc2)cc1
",3.30582,0.7609806935439999,2.3281288185942253
"CCOCCC(=O)Nc1c(C)cnn1[C@@H]1CCCc2ccccc21
",3.48232,0.8082684538189999,2.8698622963140608
"C[C@@H](c1ccco1)N(C)C(=O)NC[C@@H]1CCC[NH+](C)[C@@H]1c1cccs1
",2.7095,0.855238767122,4.652562683133773
"CCOc1ccc([C@H](NC(=O)c2cccnc2)c2ccc3cccnc3c2O)cc1
",4.2535,0.485762272985,2.6656545572384513
"CC1(C)SSC(=O)[C@@H]1NC(=O)c1ccccc1
",2.4852,0.835486369243,3.1760907656895383
"COc1cccc(C[C@@H]2C[C@@H](C)CC[C@H]2O)n1
",2.4298,0.8744883884929999,3.328306377525428
"Cc1nn2c(C)c(C(=O)NCc3ccccc3F)cnc2c1-c1ccc(F)cc1
",4.2213400000000005,0.543132711419,2.245792688875822
"COc1cc(OC)cc(N2CC[C@@H]([NH+](C)Cc3csc(C)n3)C2=O)c1
",1.28892,0.851007342808,4.04741341304123
"O=C(CCOc1ccccc1-c1ccccc1)N1CCN(CCO)CC1
",2.259,0.830490285217,1.90106774857297
"CCc1noc(CC)c1CNC(=O)CCc1c[nH]c2c(C)cccc12
",3.83812,0.665373581197,2.6684991235005864
"COc1ccc(CCN(CC2CC[NH+](C)CC2)C(=O)c2scnc2C)cc1
",2.06972,0.7933909772669999,3.324795891907952
"Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2)CC1
",1.80674,0.703863269913,2.257318767675072
"Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(F)c2)n(C)c1=O
",0.2115,0.761178538424,2.172013922871137
"CCc1cccc(S(=O)(=O)N[C@H](C)c2nc(C3CCCC3)no2)c1
",3.3291,0.8487723172139999,2.8183584993437663
"C[C@@H](SCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)c1c(F)cccc1F
",2.9957,0.810345310549,2.966985789514137
"C[NH+](C)CCSc1ccc(NC(=O)N2CCC3(CCC3)C2)cc1
",2.3311,0.8121246242460001,3.625710062828104
"CCOc1ccc(/C=C2/C(=O)N([C@@H](C)CC)C(=O)C(C#N)=C2C)cc1
",3.4760800000000005,0.595330244916,2.8685681080009786
"CCOc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1ccc(OC)nc1
",3.2188,0.812140212487,2.88692722676781
"CC(C)[C@@H]1C(=O)NCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1
",2.6747,0.651454183793,3.00403474665644
"Cc1noc([C@@H]2CCCN(Cn3ccc(-c4ccc(F)cc4)n3)C2)n1
",3.21772,0.717923624641,2.9418053081497413
"Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1
",4.78052,0.6583039057410001,2.6431765691254707
"CCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](C)c2ccc(OC(C)C)cc2)c1
",5.01342,0.602341032903,2.4234061200775265
"CC[C@@H](NC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1)c1ccc(C)c(F)c1
",4.41714,0.782380728988,2.5956741328627544
"C=C(C)[C@H]([NH3+])c1ccc(F)cc1
",1.6848,0.652597263933,3.4335071323271964
"Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(c2ccccc2O)CC1
",3.18152,0.7447968132960001,2.2222289204179035
"CCC[NH+](CC(=O)NC1CCOCC1)[C@H](C)c1cc2ccccc2o1
",2.0839,0.8112428542219999,4.028917204250022
"C[C@H]([NH2+][C@H](C)c1ccccc1)c1ccc(N2CCCS2(=O)=O)cc1
",2.6121,0.902887341743,3.7148420978552537
"O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccc2c(c1)OCCO2
",4.3421,0.423489069625,2.423424449066374
"O=C(c1cccc(-n2cncn2)c1)N(CC1CCC1)c1ccccc1
",3.7142,0.6953167852680001,2.218679687177696
"CCNC(=O)CN(CC)C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
",2.1009,0.811179331664,2.7682485928102865
"CCOC(=O)C1(C)CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2OC)CC1
",2.9905,0.762199242577,3.077935391063209
"COc1cc(OC)c(N[C@H](C)C(=O)c2c[nH]c3ccccc23)cc1F
",4.0075,0.6410234036379999,2.682163098304793
"O=C(CN1C(=O)[C@H]2CCCN2C1=O)N[C@@H](c1ccccc1)c1cccs1
",2.3803,0.823437360986,2.9974398421524224
"NC(=O)c1ccccc1N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",0.8962,0.809978580642,3.1819092359922885
"O=[N+]([O-])c1ccc(N[C@@H]2CC[NH+](C[C@H]3CC=CCC3)C2)nc1
",1.4152,0.495113794798,4.706748008640859
"C[C@@H](CCOc1ccccc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
",3.7402,0.798270970342,2.7961666113831942
"CC1=NC(C)=C(C(=O)N2CCCCC2)[C@H]1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1
",2.66818,0.66739087088,3.214520273426112
"Cc1noc2nc(C3CCN(C(=O)COC[C@H]4CCCO4)CC3)cc(C(F)(F)F)c12
",3.45162,0.7120753594410001,3.2650457009426184
"O=C(c1ccc([N-]S(=O)(=O)CCC2CC2)cc1)N1CCc2ccccc21
",4.0246,0.7443188816230001,3.0382122337464064
"Cc1cccnc1CN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
",4.53332,0.480988966366,2.4082960614656184
"C[C@H](NC(=O)c1n[nH]c(=O)c2ccccc12)[C@H]1CCCO1
",1.2204,0.8994192652259999,2.9945322808132406
"O=C(Nc1ccc2c(c1)CCC2)C(=O)N[C@H](c1ccccc1)C1CC1
",3.3813,0.825921727408,2.552100460942155
"CC(C)C[C@H]1NC(=O)N(CN2CC[NH+](C3CCC(C(C)C)CC3)CC2)C1=O
",1.3257,0.6923505195790001,4.293731186603534
"C[C@@H](Sc1nnc([O-])n1CCc1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
",-0.0625,0.418835349708,3.30425590290708
"C[NH2+]C[C@H](C)[C@H](C)[NH+](C)CC(C)(C)C
",-0.235,0.634936582857,6.036436178080306
"O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1O
",1.6689,0.750787266158,1.9357128512014012
"CCCCN(C)C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O
",2.23802,0.7857108153579999,2.6159041334516164
"CC1(C)CCN(C(=O)c2c[nH]c3ccc(N)cc23)C1
",2.6222,0.7689525966240001,2.4044675211732844
"Cc1nc(COc2ccccc2)sc1C(=O)N1CCOCC1
",2.50292,0.867950025538,2.0529781648790646
"COC(=O)C[C@@H](C)NC(=O)c1ccc2c(c1)nc(C)n2C
",1.56312,0.8748773667890001,2.593566934266507
"O=C(c1ccc(F)c(Br)c1)c1ccc2c(c1)OCCO2
",3.5904,0.766414354473,2.023737657739616
"C[NH2+]C[C@@H]1CCCO[C@H]1C(C)(C)C
",1.0209,0.6939163643780001,4.602941707093193
"Cc1nc(N2CCCC2)nc(C[C@@H]2CCCO2)c1C
",2.41514,0.837345756651,2.9795839025557638
"COc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1F
",1.3259999999999998,0.737228861902,2.1666819515925346
"Cc1ccc2c(=O)cc(C(=O)N(Cc3ccccc3)c3ccccn3)oc2c1
",4.34342,0.513474901155,2.2283135275686448
"CC[C@@H]([NH2+]C[C@](C)(O)C[NH+](C)C)c1c(Cl)cccc1Cl
",0.9034,0.696711901845,5.035247111795731
"N#C/C(=C\c1cc(Br)c2c(c1)OCO2)c1nc(N)nc(Nc2ccccc2)n1
",3.75278,0.575467032088,2.7619767754318936
"CC1CCN(C(=O)N(CC(N)=O)[C@@H]2CC[NH2+]C2)CC1
",-1.0387,0.721101257772,4.0464303888996085
"CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[NH+](Cc1cc3ccccc3n1C)C2
",0.2722,0.8613083779590001,5.095548577822992
"CC[C@H](NC(=O)c1cccc(CCC(C)(C)O)c1)c1cnn(C)c1
",3.0047,0.811810630377,2.795344266517768
"COc1ccc(F)c(N[C@H](C)C[NH3+])c1
",0.8766,0.7674487832060001,3.178619284141861
"COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1
",2.8278,0.662691981339,2.0156042173123243
"COc1cccc(C(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1F
",3.87782,0.756908228387,1.9817032513182424
"Cc1nnc2n1CCN(C(=O)[C@H]1CCCC[NH+]1CC(C)C)C2
",0.02212,0.880873343629,4.572248568436313
"O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc2ccccc12
",4.5821,0.7046322802860001,1.8757966959413928
"CCCCCC(C)(C)CNc1cccc[nH+]1
",3.5191,0.684382582578,3.663591552271408
"CC[NH+](CC(=O)NCc1ccc(F)cc1)CC(=O)NC(N)=O
",-1.4584,0.5233962622,3.582614120413808
"CC[C@@H]1CCCC[NH+]1CC(=O)Nc1cccc(C(=O)NC2CC2)c1
",1.3647,0.745489858164,3.8971470752308175
"CC(=O)N1CC[C@H](C(=O)N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)C1
",0.0099,0.7398550885969999,2.8798364899643065
"Cn1c(Cl)cnc1CN1Cc2ccccc2C[C@H]1C(N)=O
",1.4857,0.943223903993,2.9773923236852955
"Cc1[nH+]ccn1CCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cccn2)cc1
",1.81612,0.6978274849989999,3.4875762341988263
"CCC[NH+](C)C[C@@H]1CCN([C@@H](C)c2ncc(C(C)(C)C)o2)C1
",2.2797,0.8768983508930001,4.715988729794704
"O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1Br
",3.9374,0.85630960313,1.6965495631836252
"CN(C)C(=O)[C@@H]1CCC[NH+]1C[C@H](O)c1c(F)cccc1F
",0.1337,0.85199477779,4.620729114497606
"CC(C)c1cc(C(=O)NC[C@@H]2CCC[NH+](C(C)C)C2)n(C)n1
",0.9766,0.864009528258,4.366273556029366
"CS(=O)(=O)Nc1ccc(CCl)cc1
",1.7969,0.7940340666399999,1.811021288470366
"O[C@H]1CCCC[C@@H]1Cc1ccccn1
",2.1752,0.7793221979709999,2.8166649871613885
"CNC(=O)c1cc(NC(=O)NCCOc2cccc(C)c2)ccc1Cl
",3.20852,0.680619344745,1.910829477934884
"CC(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1
",3.49672,0.728038745043,1.8488850261606693
"CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OC
",3.7622,0.793180864428,4.602822390022796
"COCCn1nc([C@@H]2CCCN(C(=O)C[C@@H]3CSc4nc(C)c(C)c(=O)n43)C2)n(C2CC2)c1=O
",1.64274,0.5505010536689999,3.858628659686678
"C[C@@H]1CCC[C@H](NC(=O)[C@@H](C)[NH+]2CCC(c3ccc(O)cc3)CC2)[C@@H]1C
",2.4839,0.772866112141,4.419937166700256
"O=C(COC(=O)CNC(=O)c1cccc(Br)c1)Nc1ncc(Cl)cc1Cl
",3.0626,0.6377596815119999,2.1454487202328916
"C[NH2+][C@H](C)CCc1nc([C@@]2(C)CCCO2)no1
",0.6095,0.833955589053,4.693682549913935
"Cc1csc(CNC(=O)c2cccnc2OCC(F)(F)F)n1
",2.71762,0.91052551388,2.4018562701754083
"O=c1cc(N2CC[NH2+]CC2)cnn1CCCn1cccn1
",-1.0865,0.799009602381,3.5693513127398617
"COCCCN(C)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
",3.0661,0.756444371197,2.505424432949296
"CCOc1ccccc1[C@H]1C(C#N)=C(SC)NC2=C1C(=O)CCC2
",3.877380000000001,0.871994937261,3.0584854224206897
"O=C(C1CCN(CC[NH+]2CCCC2)CC1)N(Cc1ccccc1)C1CC1
",1.5683,0.810477016407,3.226946291083093
"COc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1
",4.0851,0.648029483467,1.9759434374741824
"O=C(NCc1ccccc1OCC1CC1)[C@@H]1CCCN1C(=O)C1CC1
",2.4926,0.827284988125,2.4929636245391222
"COc1ccc(C(=O)CNC(=O)c2cc(Cl)ccc2O)cc1
",2.6669,0.8275624749609999,1.7979846434414863
"C[C@H]1C[C@H](C)C[NH+](Cc2nc([O-])c3ccc(Cl)cc3n2)C1
",1.4176,0.922198129315,4.828737717579863
"C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)Nc1ccc(Cl)cc1
",3.4667,0.478728850732,2.4516680427415447
"Cc1cc(C(=O)N2CCCc3ccccc32)c2c(C)nn(C)c2n1
",3.17814,0.681823839292,2.258203392225312
"O=C(C[C@@H]1CCc2ccccc21)N1CCc2ncccc2C1
",3.0864,0.8414979508600001,2.7552304517747555
"COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H]2c2cccc(OC)c2)c1
",4.15922,0.791197562316,2.4254745793160857
"Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)N(C)CC#N)c1
",2.394,0.7563133416869999,3.2091719300617876
"CN1/C(=C/c2ccc3ccccc3[n+]2C)C=C[C@H]2C=CC=C[C@@H]21
",3.6176,0.711139148713,4.171785276064433
"FC(F)(F)[C@H]1CCCC[C@H]1[NH2+]Cc1cncn1C1CC1
",2.4025,0.90706672322,4.4105971480802015
"COc1cc(N2CC[C@H](n3nc(C)cc3C)C2)ncn1
",1.74994,0.8588527067239999,2.995781619347234
"CSCc1cccc(NC(=O)NC[C@H](C)C[C@H](C)O)c1C
",3.3865199999999995,0.709104477383,3.153896531825387
"CCOc1ccc(OC)cc1NC(=O)Cc1ccc[nH]1
",2.6032,0.848344500274,2.1192445403307083
"CC[C@H](C)S[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N
",4.87268,0.6849457078579999,4.116458895536583
"O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccco1
",-0.7064,0.395758455316,2.7272631638124896
"O=C(NCCSc1c[nH]c2ccccc12)c1cnn2c1OCCC2
",2.669,0.550132644871,2.8240020347592503
"[NH3+]C[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
",0.3907,0.873883978815,3.346002315498459
"CCN1C[C@H](C(=O)N[C@H](CC(C)C)C(=O)Nc2nccs2)CC1=O
",1.4809,0.785120210747,3.0854027930424177
"COCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2cc(Cl)ccc2c1=O
",4.7339,0.379706732362,2.205051246307552
"CC[C@@H](NC[C@@H]1C=NN=C1c1ccc(F)cc1)[C@H]1[NH+]=C(C)NO1
",-0.0415,0.7094508176440001,5.017842418309052
"[NH3+]CCc1ccn(Cc2nccs2)c1
",0.7773,0.805659738442,3.56224756505424
"C#CCNC(=O)c1ccccc1NC(=O)c1ccc(CC)o1
",2.4573,0.832123237373,2.181015168601148
"CCn1c(=O)c(C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(N)n(Cc2ccccc2)c1=O
",0.8941,0.521992351042,2.4387349385768644
"COc1ccc(CCC(=O)N(C)C[C@H](C)C(=O)[O-])cc1F
",0.6113,0.752822856807,2.981386251791088
"CCn1cnnc1CNC(=O)N[C@H](C)c1cccc(N2CCCC2)c1
",2.4586,0.8450542882359999,2.789831230172924
"COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)c(OC)c1
",0.5337,0.873803004426,1.9788065325200817
"CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccccc1F
",3.3427,0.7087843242899999,1.9402441752274768
"O=C(Cn1ccc(=O)[nH]c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
",1.7648,0.483768577929,2.2836160112947064
"CCc1ccc(-c2cncc(N)n2)cc1
",2.2882,0.808342976533,2.0409155874980147
"COc1cccc(C[C@H](C)NC(=O)Nc2cc(-c3nnco3)ccc2C)c1
",3.80632,0.6712832986380001,2.717359901888248
"Cc1cccc(C2(CNCc3cnc(N4CCOCC4)nc3)CCCCC2)c1
",3.61332,0.8084298533750001,2.5410672295560826
"Cc1ccc(CN(C)[C@@H]2CC[C@H]([NH3+])C2)o1
",1.18282,0.82224250346,3.9778098011630094
"COc1ccc(C)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1
",3.12974,0.734680981535,2.079828254721834
"Cc1cc([N+](=O)[O-])nn1CC(=O)NC1CCCCC1
",1.54862,0.66701296724,2.2838936459918617
"C/[NH+]=C(/NCc1ccnn1C)NCC(C)(C)[NH+]1CCC[C@H](C)C1
",-1.7409,0.408105938614,5.299197567970289
"Cn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21
",4.64277,0.608149296186,2.6526489375052424
"O=C(NC[C@@H]1C[C@H]1c1ccccc1)Nc1ccn(Cc2ccncc2)n1
",3.2516,0.70724502561,3.029227350643932
"C[C@@H](c1nnc(SCC(=O)N2CCCC2=O)n1-c1ccc(F)cc1)[NH+]1CCCCC1
",1.7773,0.7099527877230001,3.8277280875573703
"Cc1n[nH]c(-c2cccc([N-]S(=O)(=O)C[C@H](C)CCl)c2)n1
",2.99002,0.817305675478,4.337348282863465
"Cc1cccc(C[NH+]2CCC(CNC(=O)[C@@H]3C=C4C(=O)[NH+]=c5ccccc5=C4N3C)CC2)c1
",-1.80468,0.5412665154990001,4.823347355183875
"Cc1cc(CN2CCN(S(=O)(=O)c3cccc(-n4cnnn4)c3)CC2)no1
",0.46522,0.631879312676,2.455369748820271
"C=CCOCCCC(=O)N1[C@@H](C)CO[C@@H](c2ccccc2)[C@@H]1C
",3.3463,0.561109350322,3.5909828378894737
"COS(=O)(=O)c1ccc(Cl)c2ccccc12
",2.8283,0.771022087506,2.031788685138542
"CC(C)OCc1cccc(NC(=O)C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1
",3.1987,0.84079175205,3.0305352703388633
"Cc1nnsc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1
",3.5239199999999995,0.669443427595,3.0207633296137884
"Cc1csc([C@H](C)NC(=O)CCCc2cc(Cl)sc2Cl)n1
",5.01992,0.750605361725,3.0796854181419797
"O=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)NCCc1ccc[nH]1
",1.7387,0.745328597236,2.921836999403693
"CCOc1ccccc1CN(CC)Cc1cc(=O)n2c3c(cccc13)CCC2
",4.3685,0.588185598281,2.4259135275686443
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1O
",4.8210000000000015,0.636652948099,3.313489222927938
"CCOc1ccc(OCC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1
",0.4526,0.7782727725859999,2.6875333759969346
"COc1ccc(-c2ncnc(Cl)c2C=O)c(C)c1
",2.92652,0.624825642582,2.4085394259919153
"O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)NCc1ccccc1
",1.5481,0.677671256768,2.0657930392667314
"C[C@]12CC[C@@]1(C)C(=O)N(c1ccc(F)cc1F)C2=O
",2.6444,0.7293970437109999,3.2722421740413354
"[NH3+][C@@H]1CC[C@@H](OCc2cccc([N+](=O)[O-])c2)C1
",1.2744,0.639590341906,3.614634472990857
"C[C@@H](O)c1ccccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C
",0.6502,0.7494721915629999,4.101170798599863
"CC(C)[C@H](O)C(C)(C)C[NH2+]C1CCN(Cc2cccnc2)CC1
",1.6525,0.809853721804,3.780405584277808
"C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1
",2.082,0.527910306473,2.7880600751020057
"COc1ccccc1CC(=O)N1CCC[C@]2(CC1)C[NH+](C)Cc1ccccc1O2
",2.0963,0.869184416198,4.184579839634844
"CCN1CC(=O)N(C[C@@H]([NH3+])C(=O)[O-])CC1=O
",-3.9625,0.522857912183,4.3308361616523054
"Cc1ccc(N)c(N2CCNC(=O)[C@H]2C)c1
",0.90192,0.7004009355320001,2.8386487490648933
"CCCC(=O)n1c(S)nc2sc3c(c2c1=O)CCCC3
",3.0658,0.6769510985439999,2.850766344841988
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1sc(C)nc1C
",0.8681399999999999,0.838527959276,3.3423996436728287
"O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc([O-])c2c(n1)C[NH+](C1CCCCC1)CC2
",2.4578,0.805386311425,4.575099151811027
"CC(C)(C)c1cc(NC(=O)c2ccccc2)n(-c2ccc(F)cc2)n1
",4.5612,0.72782838207,1.9134938735392808
"CCN(CC)C(=O)c1ccc(=O)n(Cc2ccc(C)cc2)n1
",2.08202,0.8527560787010001,2.014216169292684
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1Cc1ccn(-c2ccccc2)n1
",-0.5845,0.850853363027,4.643018993040117
"Cc1ccc(C(=O)/N=C(/NCc2cccnc2)Nc2ccc(Br)cc2)cc1C
",4.85904,0.432475981519,2.2979021600472773
"Cc1cccc(C)c1NCc1nc(-c2ccc(C#N)cn2)no1
",3.23222,0.7833480524140001,2.3739243883584504
"Cc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1
",2.90222,0.747731161196,1.92407298497832
"COc1ccc(CCNC(=O)N2CCC[C@@H](c3nncn3C)C2)cc1
",1.9554,0.905668415365,2.6954716147883087
"O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(-c2csnn2)cc1
",3.5051,0.7426236494149999,2.219889905615311
"CSCc1csc(NC(=O)C2CCCCC2)n1
",3.5249,0.8887681376719999,2.1881893447918905
"CCOC(=O)c1c(NC=[N+](C)C)c2cc(OC)ccc2n1C
",2.0759,0.399297761126,2.8361472033406034
"Fc1ccccc1[C@@H]1N[C@H](c2nccs2)Cc2ccsc21
",4.3201,0.729775567999,3.6425933974385503
"CCOc1ccc(O)c(C[NH+](C)[C@@H](C)Cc2cccs2)c1
",2.4983,0.823038746683,3.877164314711545
"Cc1ccc(OCC(=O)Nc2ccc(-n3ccnc3C)nc2)cc1
",2.90164,0.7774993225489999,2.041907051481658
"Cc1cc(C)n(CC(=O)NNC(=O)NCc2ccsc2)n1
",1.09204,0.748693119192,2.405342707785495
"C[NH+](CCOc1ccccc1F)Cc1nc2ccccc2o1
",2.0606,0.7607825723999999,3.459933880029193
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N2C[C@H](C)c3ccccc32)C1
",3.3995,0.902533901702,3.909496583711279
"C[C@@H](CNC(=O)NCc1csc(N(C)C)n1)N(C)c1ccccc1
",2.5332,0.8066263853899999,2.9214729587210884
"CCOc1cccc(-c2c[nH+]cc([O-])c2)c1
",1.64,0.787572858311,3.574611017154352
"CC(=O)N1CCC([NH2+][C@@H](c2ccc(C)cc2)C2CC2)CC1
",2.02042,0.908013346055,3.612902623554917
"CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CSc1nc3ccccc3o1)C2
",4.6779,0.568446497516,4.159132176345554
"CC[C@H](C)NC(=O)C[NH+]1CCc2ccc(N)cc2C1
",0.1245,0.693143675539,4.327785194616764
"C[C@@H]1CCC[C@H](NC(=O)c2c(F)ccc(N)c2F)C1
",2.8555,0.804315859647,3.0230958287576595
"COc1cc(F)cc(C[NH2+][C@@H](C)c2cnc(C)nc2C)c1
",2.0657400000000004,0.920905773377,3.703246956603517
"COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1C
",2.20394,0.545942733582,2.3092778849149447
"O=C(CC(F)(F)F)NCc1ccnc(Oc2ccc(F)cc2)c1
",3.5816,0.83265385743,2.160766455666142
"O=C(CSc1nc2ccccc2o1)Nc1onc2c1CSC2
",3.2934,0.721006146162,2.7781586234589457
"Cc1ccc2c(c1C)[C@@H]([NH2+][C@H](CO)c1cc(F)c(F)c(F)c1)CCO2
",2.84134,0.8256287815100001,4.1466171206379805
"COC(=O)c1sc(N(Cc2cccnc2)C[C@@H]2CCCO2)nc1Cl
",3.1637,0.720296301173,3.0742355404612165
"CCn1/c(=N/C(=O)CN(C)C(C)=O)[nH]c2ccc(Br)cc21
",1.6574,0.919363857435,3.1006760090961367
"CC(=O)N1CC[C@@H]([NH2+]CCO)C1
",-1.8371,0.559510291725,4.540122954005518
"Cn1c(N2CCC[C@@H](C(=O)NC3CCCC3)C2)[nH+]c2ccccc21
",2.2676,0.942008560384,3.562708182601684
"COc1ccccc1N1CCN(C(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)CC1
",3.1077,0.47001644384,2.4213266253390806
"COC(=O)CCNC(=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
",1.9766,0.64418877401,2.12422073135971
"CC[C@@H]([NH2+]CCn1c(=O)[nH]c2ccccc21)c1c(C)nn(C)c1C
",1.39464,0.7252750326780001,3.784106942647608
"COC(=O)c1c(C)[nH]c(C(=O)NCc2cccc3cccnc23)c1C
",2.8963400000000004,0.711218091004,2.2048703570557624
"CN(C1CC1)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1
",0.9419,0.838820992675,1.9908638363796936
"C[NH2+]C[C@H](C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
",0.3712,0.587709721857,3.3247882135388984
"C[NH2+][C@H](c1ccc2c(c1)OC[C@H](C)CO2)[C@@H]1CCO[C@@H]1C
",1.7532,0.929850178755,4.609160549512811
"CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SCC)CC4)ncnc32)cc1
",3.6836,0.353427305728,2.520323565051772
"Cc1ccc(C(=O)Oc2ccc(C[NH+]3CCCC3)c3cccnc23)cc1
",2.94112,0.577581001535,3.1783116756984784
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
",1.05642,0.408154611882,5.191858054975769
"C[C@H](COc1ccc(C(C)(C)C)cc1)NC(=O)[C@H]1CCC(=O)N1
",2.1462,0.877014945427,2.922637334453805
"CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
",4.0949,0.5876526371840001,2.9271101599388114
"CC[C@H]1C(=O)NCCN1C(=O)[C@@H](C)Oc1cc(Cl)cc(Cl)c1
",2.4977,0.911226661191,3.1424489406447496
"C[C@@]1(c2ccccc2)NC(=O)N(Cc2csc(-c3ccsc3)n2)C1=O
",3.8388,0.688642007731,2.827996614788308
"C/[NH+]=C(/NC[C@@H]1C[NH+](C)CCN1C)N1CCC(Cc2ccccc2)CC1
",-1.5742,0.475944759886,4.554532149844731
"NC(=O)COC(=O)c1cccc(OCC(F)F)n1
",0.3676,0.7623493764239999,2.4895234322713518
"CNC(=O)[C@H]1CCCCN1C(=O)[C@H]1CC[NH2+][C@H]1C
",-0.9147,0.702157378415,4.244528337061402
"CCc1ncc(CN[C@H](Cc2ccccc2)C2CC2)s1
",3.8164,0.81103316491,2.7770549405813534
"CCN1C[C@H](C(=O)NNC(=O)Cc2ccccc2F)CC1=O
",0.384,0.806976999851,2.60467813050208
"CCOc1ccccc1[C@@H]([NH3+])[C@H]1CSCCS1
",2.2169,0.913707816307,3.997563515377044
"C[C@H]1CN2CCCC[C@@H]2CN1S(=O)(=O)CCC[NH2+]C1CC1
",-0.0093,0.7217322804620001,4.302525201282602
"C/C=C(/C)C(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2
",3.2795,0.8300582772840001,2.646225940084694
"CC(=O)Nc1cccc(Nc2nc3ccc(C)cc3s2)c1
",4.3067199999999985,0.7259451195479999,1.8982751588937088
"Cc1sc2ncnc(SCC(=O)N(C)C3(C#N)CCC3)c2c1C
",3.30492,0.616380142781,2.859124388358449
"COc1cc(F)cc(CNC(=O)C(=O)Nc2cccc3cccnc23)c1
",2.6374,0.7044712990530001,2.098574811708984
"CCC1(CNC(=O)Cc2ccc([N+](=O)[O-])cc2Cl)CCC1
",3.4872,0.631164431701,2.3703739848046403
"CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)[C@H]1COc3ccc(F)cc3C1)CC2
",1.5233,0.825796568807,4.411211051494087
"CC(C)CO[C@@H](C)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1
",1.9253,0.832584782239,2.853523772063397
"Cc1ccc(N2CC[NH2+][C@H](C)C2)c(C)n1
",0.47034,0.7392476266169999,4.120625200712285
"CC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)s1
",3.0658,0.755468419191,2.862174044084528
"CCn1nc(CO[C@H]2CCC[C@@H]([NH3+])C2)c2ccccc21
",2.1259,0.931727765289,3.719450264791075
"Cc1c[nH+]c(NCCC(=O)Nc2nccs2)nc1N(C)C
",1.16732,0.8470880946789999,3.524374780797228
"CN(C)c1cccc(C(=O)N(Cc2ccsc2)C2CC2)c1
",3.6189,0.820211832934,2.197047271018871
"Cc1occc1C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",2.81432,0.921886582231,3.2009744765842214
"Cc1ccc(NC(=O)N[C@H](C)Cc2cccs2)cc1C
",4.11764,0.839716013655,2.3890485366404657
"CCn1c(-c2ccc(C#N)cc2)nc2ccccc21
",3.5948800000000003,0.676635173681,1.870984048419624
"COc1cccc(C(=O)N[C@H](c2ccco2)c2c(O)ccc3ccccc23)c1
",4.6664,0.509750001502,2.6263943762657824
"CN(Cc1[nH+]ccn1C)S(=O)(=O)c1ccccc1OC(F)(F)F
",1.5585,0.829495661259,3.4202186811624187
"COCCC1(C[NH2+][C@@H](C)c2scnc2C)CC1
",1.89262,0.812892078231,4.331578818062697
"Cc1ccccc1NC(=O)Nc1ccccc1C(F)(F)F
",4.65782,0.793960551322,1.69817014563111
"Cc1nc2ccccc2n1CCC[NH2+]Cc1cccc(F)c1F
",2.77662,0.693235631079,2.9954446680787274
"CC(C)C[NH+](Cc1ccc(C(=O)[O-])cn1)C1CC1
",-0.3516,0.775388298192,4.6285781515423565
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2ccnc2)nc1
",2.0769,0.902961499097,3.669848310377232
"CC(C)[C@@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccccn1
",4.0757,0.786855275169,2.8507428612402848
"Cc1csc([C@H](C)NC(=O)N[C@H]2CCCC2(C)C)n1
",3.39042,0.874446308201,3.44341180508902
"Cc1cc(OCC(=O)NCc2cccs2)ccc1Cl
",3.40512,0.899488783197,1.868156635832209
"CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2ccc(-n3cccn3)cc2)CC1
",1.9374,0.7014396572820001,3.82097755346744
"CC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(N(C)C)cc1
",3.6261,0.7904588580320001,1.8532272095844249
"Cc1ncc([C@@H](C)NC[C@@H](O)c2c(F)cccc2F)s1
",3.11392,0.879758188751,3.3084417284997816
"CCC(CC)(NC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)[O-]
",-0.6684,0.6955552682539999,3.81953555716711
"CNC(=S)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
",1.83962,0.7005785792929999,4.0370988351927295
"Cc1nc2ccc(NC(=O)N(C)CCOc3ccccc3)cc2s1
",4.1474199999999986,0.729212821358,2.0458040414482124
"N#Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
",1.13568,0.891446755864,1.7762711503771749
"Cc1ccc(NC(=O)c2[nH]nc(C3CC3)c2Cl)cc1N1CCOC1=O
",3.45782,0.8549286130529999,2.7325037636491696
"Cc1ccn2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)nc2c1
",2.62082,0.778972512331,2.7289334894636603
"O=C(NCC(F)(F)F)[C@@H]1CCCN(C(=O)c2cccc3cc[nH]c23)C1
",2.6986,0.887153149468,2.829685955447649
"CC(C)CC1(CNC(=O)C2C[C@@H](C)O[C@H](C)C2)CCC1
",3.5226,0.817699161882,3.524699071157124
"CCc1onc(C)c1NC(=O)N(CC)[C@@H](C)c1cccnc1
",3.55542,0.894457661465,3.156681156983796
"O=c1cc(C(O)(c2ccccc2)c2ccccc2)cc[nH]1
",2.6591,0.770129416031,2.2379233177839986
"COc1cc([C@@H]2Nc3ccc(C(=O)N4CCCC4)cc3[C@@H]3C=CC[C@H]32)ccc1O
",4.4633,0.7268112896019999,3.3635727117115923
"C[C@H](NC(=O)c1ccc(C(N)=O)cn1)c1cccc(N2CCCC2)c1
",2.2717,0.87696249213,2.513494935481699
"C[C@@H]1CCN(C(=O)NCCC2CCCC2)C[C@@H]1O
",1.979,0.813188808953,3.0292041316218548
"COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br
",5.3562,0.534920475339,2.2824841156841758
"CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[NH2+]CCC[NH3+])CCC[C@@]21C
",3.0157,0.737357734769,4.784460235158216
"CN(Cc1ccccc1F)C(=O)Nc1ccnn1Cc1ccccn1
",3.1294,0.7663820867129999,2.3025281592535656
"Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(N)=O)n(C)c1=O
",-0.4689,0.6752780941500001,2.316756252899051
"C[C@H](C(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1)N1CCOCC1
",0.6104,0.718269094391,3.8384074659651457
"COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(Cl)c1
",3.314,0.52929721846,2.868602514538757
"NC(=S)c1n[nH]cc1Br
",0.8064,0.678924504508,3.6606260841486336
"CCn1nccc1CNC(=O)c1cccc(Br)c1
",2.5955,0.941006365454,2.0628679146796984
"CCC[NH+](CC)[C@H](C)C(=O)Nc1ccc(F)c(N)c1
",1.0497,0.684637985607,4.086553486258529
"COc1ccc2oc(=O)c(-c3cs/c(=N\N=C\c4ccco4)[nH]3)cc2c1
",3.386,0.333216491895,3.1230655218523244
"CN(CCOCC1CC1)C(=O)[C@](C)(N)C(F)(F)F
",1.1511,0.744533119803,3.3302241825300034
"Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C
",4.30206,0.563474333172,2.7345669871511813
"COc1cc(C(=O)Nc2cc(C)nn2-c2nc(C)c(C)c([O-])n2)cc(OC)c1OC
",1.93926,0.655181165864,2.7863124942766517
"O=C(NCCc1cscn1)[C@H]1CSCN1C(=O)c1cccc(F)c1
",2.1562,0.88503299585,2.950328517049845
"C#Cc1cccc(NCC(=O)Nc2cc(NC(=O)c3ccccc3)ccc2C)c1
",4.27922,0.533859018815,2.0101757648947185
"NNC(=O)c1cccc(-c2nc3ccccc3s2)c1
",2.5668,0.425679636174,1.8976769155524893
"CC(C)N1C(=O)NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CC[NH2+]CC2)C1=O
",-0.1516,0.32947886387,3.502226325881445
"N#C/C(=C/c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1nccs1
",4.6021800000000015,0.523278232438,2.410680295628815
"Cc1sc(NC(=O)c2cc(Br)cs2)c(C#N)c1C
",4.31292,0.8480791809620001,2.516678848283908
"CNC(=O)c1ccc(CN(C)C(=O)C[C@H](NC(C)=O)c2cccs2)cc1
",2.3336,0.7828043341240001,2.64753256038302
"COc1ccccc1CNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1
",2.5552,0.870933350907,2.097837597571768
"CN(Cc1cc(-c2ccccc2)n[nH]1)c1ncccn1
",2.5031,0.7861689086020001,2.346023748455321
"CNC(=O)NCC(=O)Nc1c(F)cccc1N1CCCC1
",1.2934,0.7922300270980001,2.115124976364374
"CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1
",4.1672,0.7500612382240001,2.0721423690530383
"CCOCCN(C)S(=O)(=O)c1cc(Cl)ccc1C#N
",1.86868,0.757010407414,2.3333131969181817
"O=C(Nc1cccnc1)C(=O)N1CCC[C@H](C(=O)NCC(F)(F)F)C1
",0.9372,0.7985622486730001,2.791056648233125
"COc1ccc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C(C)C)cc1
",3.8006,0.772564649116,2.329955644888642
"CCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)S[C@H](C)C2
",3.3898,0.620879300259,2.930790199818274
"C[C@@H]1C[C@@H](O)[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCC1=C[C@H](O)OC1=O
",1.0678,0.7334323977189999,5.116089852560324
"COc1ccccc1CCN(C)C(=O)[C@H](C)c1ccsc1
",3.5613,0.7966853037170001,2.7279292206865997
"COc1ccc(CNC(=O)[C@H](C)Sc2cccc(C)c2)cc1OC
",3.80922,0.7516470952159999,2.303233923129813
"Fc1ccc(Br)cc1/C=N/n1c([S-])nnc1COc1ccccc1
",3.5467,0.46919813803,2.8849592253947005
"CCN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)[C@H]1CCS(=O)(=O)C1
",1.0291,0.7748857389589999,2.9110143070960017
"Cc1ccc(C(=O)OCc2ccc(Br)cc2)cc1
",4.11452,0.767402957624,1.4613339780281152
"O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(Cl)c1
",3.7689,0.592775729735,2.128094342451556
"CC(C)n1cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)cn1
",2.1634,0.544870409375,2.8180126446822817
"C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3Cl)N2C1=O
",3.6903,0.8327461891210001,2.9556989628273094
"Cc1ccc(-n2[nH]c(C(=O)N3CCOC[C@@H]3CC(C)C)cc2=O)cc1
",2.36112,0.927373997609,3.104049471931166
"O=C([O-])COc1ccccc1/C=C1/SC(=O)N(c2ccc(F)cc2)C1=O
",2.1953,0.750309532905,2.5243416074826275
"C[C@H]1CN(C(=O)c2cc(Cl)cc3cccnc23)C[C@H](C)O1
",3.1376,0.801701958944,2.9532761791183244
"CCN(C[C@@H]1CCCO1)C[C@H]1CC[NH2+][C@@H]1C
",0.4591,0.754490814908,4.606720169026514
"CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
",3.0825,0.63072306118,2.309860791661277
"Cn1cc(C(=O)NNC(=O)CNC(=O)CNC(=O)c2cccs2)c2ccccc21
",0.547,0.449584135006,2.299904133528729
"CC(C)[NH+]1C[C@H](C)[C@@H](NCCCC(=O)NC2CC2)C1
",-0.0536,0.583783938099,4.471813961102879
"COCc1c(C(=O)NC(C)C)nnn1-c1ccc(C)cc1
",1.86032,0.917395893047,2.181501180113866
"CC(C)Cc1ccc([C@H](O)[C@@H]([NH3+])c2ccccc2)cc1
",2.9017,0.854842494115,3.119161433794486
"Cc1cccc(CNc2ncnc3c2cnn3-c2ccccn2)c1
",3.13102,0.61792939337,2.2240559892554583
"COC(=O)N1CC[C@@H](NC2CC[NH+](Cc3ccccn3)CC2)C1
",0.0592,0.8466475609190001,4.004006793376544
"N#C[C@H](Nc1cccc2ccccc12)c1ccccc1
",4.51658,0.716733469717,2.329428775046127
"C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc3cnccc23)CC1
",0.2142,0.723327282184,3.2553558809130956
"COc1cccc2c1OC[C@@H](Cc1ccc(C)c(C)n1)C2
",3.50084,0.8441953471420001,2.937304383659221
"CC(C)C[C@@H]1CCCN(C(=O)Nc2c[nH]nc2-c2ccccn2)C1
",3.7617,0.871259172437,3.214129854842488
"CC1=[N+]2C(N)=N[C@H](c3ccccc3)N=C2SC1
",1.5897,0.77065395244,3.982197910216744
"Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1
",5.25384,0.511250526612,2.142233249056943
"CC(=O)N1CCN(c2c(Cl)cccc2[C@@H]2C[C@H](C(=O)[O-])CC2=O)CC1
",0.8211,0.80662157088,3.63057899354768
"Cn1cncc1C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1
",3.6757,0.570971037065,2.484976414733895
"Cn1ccnc1[C@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Cl)cc1
",4.2232,0.584718878358,2.9302910047836974
"COc1cccc(C(=O)N[C@@H](C)c2ccc(C)o2)n1
",2.4826200000000003,0.916008349044,2.6426890246035293
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)c1
",2.9952,0.722968859807,2.7780546071829537
"Cc1cc(NC(=O)C(=O)NCc2ccccc2-n2ccnc2)c2ncccc2c1
",2.98382,0.52344457887,2.405512174268478
"CNc1ccccc1C(=O)NCc1ccc(Cl)cc1
",3.3117,0.882173686479,1.5674617640373383
"COc1ccc(C(=O)C2CCN(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1
",2.8126,0.7157792036310001,2.9624206222190916
"CCCn1cc[nH+]c1CC(=O)[C@@](C)(CC)N1CCOCC1
",1.3247,0.7704601708759999,4.330659077270694
"COc1ccc(CN2CCC[C@H](c3nnc(C[NH+](C)C)n3C)C2)c(F)c1
",0.9869,0.8444123481899999,3.5552729186548837
"Cc1ccn2c([C@H]3C[C@@H]3C(=O)[O-])nnc2c1
",-0.10888,0.723685262928,3.8694517511140183
"O=C(CSc1nc2ccccc2s1)Nc1nc2ccccc2s1
",4.6368,0.516860949668,2.006501085191029
"CC1(C)C[C@@H]([NH2+]C[C@@H]2CCCC[C@@H]2C(=O)[O-])C(C)(C)O1
",0.4522,0.831568780555,5.102696296204512
"COc1ccc(-c2nnc([C@H](C)OC(=O)c3cnn(-c4ccccc4)c3)o2)cc1
",3.8489,0.447165528687,2.7026773330999236
"C[NH2+][C@H](c1ccc(F)cc1Cl)[C@H]1CCOC2(CCCC2)C1
",3.4528,0.8892728679719999,4.544209967117213
"COCCc1nnc(S[C@@H]2CCCc3ccccc32)n1N
",2.3505,0.859829186737,3.0428099952607344
"Cc1[nH]nc(C(=O)N2CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C2)c1[N+](=O)[O-]
",0.27862,0.549491052,4.054605368416048
"COC(=O)c1c(NC(=O)COc2ccccc2)sc2ccccc12
",3.7054,0.698664748962,1.8939398274013897
"CN(C)S(=O)(=O)c1cccc(CSc2ncccc2N)c1
",2.2064,0.8561961034289999,2.1972547610157243
"CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2nc(C(C)(C)C)no2)C1=O
",3.1145,0.820968304963,3.0069767911522494
"Cc1ccccc1[C@H]([NH2+]CC1CCS(=O)(=O)CC1)C(C)C
",2.08032,0.908932262808,3.7670156568687703
"Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3c(O)ccc4ccccc34)C2=O)cc1
",3.16282,0.6905902046819999,2.776788654691874
"C[NH+](C[C@@H]1CCCO1)[C@@H]1CC[C@](NC2CC2)(C(N)=O)C1
",-0.7913,0.625394721826,4.9440160211753765
"CCOC(=O)C[C@H](C)CNC(=O)Nc1ccc(C)cc1C
",3.01424,0.78351323884,2.4327960840640803
"C[C@H]1COC2(CC[NH+](Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)O1
",0.0544,0.771997881382,5.5089688980356435
"Oc1cccc(C[NH+](Cc2c[nH]nc2-c2cccnc2)CC2CC2)c1
",2.1724,0.62188898315,4.082779596874715
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccccc2Oc2ccccc2Cl)CC1
",4.1965,0.644433076765,2.5299371941021747
"CCc1nc(C)sc1CNC(=O)c1cc(C)c(C)[nH]c1=O
",2.24906,0.911565573899,2.6158614341973525
"C[C@H](NC(=O)COc1ccccc1F)c1ccc(-n2ccnc2)cc1
",3.2676,0.737401084421,2.4745735378652327
"CCN(C(=O)N[C@@H](C)c1ncc(C)s1)[C@@H](C)CS(C)(=O)=O
",1.97712,0.867700921368,3.5935586444496046
"CC(C)Cn1c[nH+]cc1CNC(=O)[C@H](C)n1cc[nH+]c1C(C)C
",1.5746,0.8343840709100001,4.917458228508577
"C[NH2+][C@@H](c1csc(I)c1)[C@@H](C)c1ccncc1
",2.7857,0.831267857499,4.525114280683167
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C(C)(C)C)c3)CC2)c1
",2.40164,0.787468033451,2.4093389211808827
"Cc1nn(-c2ccc(F)cc2)cc1-c1ccnc(NCc2ccccc2)n1
",4.38892,0.549776352165,2.1701327778068613
"O=[N+]([O-])c1ccc2nc(SCc3cn4ccsc4n3)[nH]c2c1
",3.4726,0.343568829835,2.6718341744944496
"CCc1noc(CC)c1CNC(=O)[C@@H]1Cc2cccc(F)c2O1
",2.5584,0.918130612211,3.25453941194053
"COc1ccc(N2CCN([C@H]3CCC[NH+](Cc4[nH]c5ccccc5c4C)C3)CC2)cc1
",2.85442,0.6628025161869999,3.8456792025295385
"CC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(C1Cc3ccccc3C1)C(=O)N2CC(C)C
",2.29,0.775188515283,4.562934311223192
"O=C(NCc1nnc2n1CCCCC2)c1cncn1-c1ccc(F)cc1
",2.2593,0.781249987525,2.476694266791595
"C[C@@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)[C@H](C)C1
",3.3663,0.8486648760340001,3.366597402183213
"CCOc1ccccc1N1CCN(C(=O)CN2CCSC2=O)CC1
",1.9027,0.8176301470690001,2.2096883223846664
"Cc1ccc(-c2nc(C[NH+](C)Cc3cccs3)co2)cc1
",2.92642,0.778091195498,3.634156527417101
"CCc1ccc([C@@H]2C[C@H](C)CCN2c2ncc([N+](=O)[O-])c(N)n2)o1
",3.1,0.667882799674,3.639028479296462
"COc1cccc(-c2cc(C(=O)Nc3ccc(-c4c[nH+]c5n4CCC5)cc3)[nH]n2)c1
",3.5664,0.52398723619,3.0498472844864417
"C[C@H]1CN(Cc2ccnc(Br)c2)CC[NH2+]1
",0.6116,0.814375760292,4.157770000098945
"COC(=O)[C@H]1C[NH+](CCOC(C)C)C[C@@H]1C
",-0.2648,0.683948688862,4.9535327925001065
"Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1cc(C)on1)C3=O
",4.05584,0.350787522512,2.9701356869885984
"O=C([O-])[C@@H]1CSCN1C(=O)c1cccc(Cl)c1
",0.605,0.804608362405,3.1155948573425656
"c1ccc(-c2cc(CC3(NCc4ccncc4)COC3)no2)nc1
",2.2329,0.7519977023569999,2.76445382240822
"CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC
",4.4887,0.6617237326650001,2.928372785255208
"CC[C@@H](C)[C@H](C[NH3+])c1ccc(OC)c(OC)c1
",2.0754,0.827973787703,3.3565582188102567
"COC(=O)c1c(C)[nH]c(C(=O)N[C@H](C)C(=O)N2CCCC2)c1C
",1.15884,0.8243933026710001,2.659820511386989
"O=C(OCC(=O)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
",3.4576,0.609706562516,2.0591539325102364
"N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(Cc2cccs2)CC1
",1.61238,0.8415806733519999,3.408891620792028
"CCn1c(-c2ccco2)nn(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1=S
",2.60049,0.4537165094290001,3.611793007904621
"O=C(C[NH+]1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1)N1CCOCC1
",1.4326,0.837577572036,4.036087835295962
"Cc1cc(NC(=O)C(=O)NCc2ccc(F)cc2)no1
",1.37702,0.838845593634,1.978466070116712
"Cc1ccc(-c2ccc(OC(=O)c3ccc(=O)[nH]c3)c(C)c2)cc1
",3.87794,0.569533803203,2.0307009035375287
"CCC[C@@]1(C(=O)[O-])CCN(C(=O)NC[C@]2(C)CCCO2)C1
",0.5072,0.8173434720739999,4.0579136335983845
"C[C@H]1CN(C(=O)c2cc[nH]n2)CC[C@H]1[NH3+]
",-0.4978,0.6797976359829999,4.469206504459713
"CCCn1nccc1[C@H]([NH3+])[C@H]1CSCCS1
",1.4247,0.897480985472,4.572752486899972
"CCCS[C@@H]1CC[C@](C#N)(NC(C)C)C1
",2.94248,0.775523625567,4.113735531530203
"CCOc1ccc(C(=S)NC[C@@H]2CCCO2)cc1
",2.5294,0.827479232947,2.528851633005948
"CO[C@@H](C[NH2+][C@H](C)C1CCOCC1)c1cccc(Cl)c1
",2.406,0.875353795264,3.9682602047603632
"Cn1nc(C(=O)NCc2nc3ccccc3n2Cc2ccccc2)cc1NC(=O)C1CCCC1
",3.8768,0.427108545417,2.342235637877563
"COc1cc(C)c(NC(=O)[C@@H]2CCO[C@@H]2C)cc1OC
",2.3757200000000003,0.919618956395,2.952948022206076
"O=C(Nc1cc(F)cc(F)c1)N1CCCC[C@H]1c1nnc2n1CCCC2
",3.6517,0.86450055547,2.9112956373060968
"CC[C@@H](NC(=O)[C@H]1CCN(c2cccc(Cl)c2)C1=O)c1nc(C)n[nH]1
",2.38692,0.800174794026,3.510987698755516
"C[C@@](O)(CN[C@H](Cc1ccncc1)C(F)(F)F)c1ccc(F)cc1
",3.1914,0.781094062392,3.2722755203151443
"CC[C@@H](C)SCC(=O)Cc1nc(-c2ccccc2)cs1
",4.4534,0.723869609711,2.7634795950557347
"Cc1cccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1C
",1.6945400000000002,0.73212940244,2.074351091149646
"C[C@H](CN(C)Cn1c(Cc2cccs2)n[nH]c1=S)c1ccccc1
",4.28599,0.61411587458,3.125410122401015
"Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc3c(c2)OCO3)c(C)c1
",2.92366,0.781569751951,2.799151828932276
"COc1cccc2cc(C(=O)N3CCN(C(=O)[C@@H]4C[C@@H]4c4ccccc4)CC3)c(=O)oc12
",2.8897,0.587791641611,3.0018921753522587
"COc1ccc(-n2nc(SCC(=O)Nc3ccc(Cl)cc3F)ccc2=O)cc1
",3.7644,0.597508049349,2.166523805616899
"NC(=O)[C@@H]1CCN(C(=O)CCc2cccc(Br)c2)C1
",1.7155,0.923175123782,2.3809340173466342
"C[C@@H](c1cccc(O)c1)N(C)C(=O)Nc1ccc(F)cc1Br
",4.5187,0.8016346190629999,2.5936756588753465
"Cc1cc(CNc2ncncc2N)no1
",0.96732,0.7866374081849999,2.566193583920196
"Cc1cc(C[C@H](C)NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)n[nH]1
",0.013919999999999998,0.635310598057,4.536134642907491
"CC(C)N1C(=O)C[C@@H](NC(=O)c2cc(Br)c[nH]2)C1=O
",1.0429,0.8248472665250001,3.084701335710844
"COc1cc(/N=N/c2ccccc2)ccc1NC(=O)[C@H](C)Cl
",4.6764,0.6142047405259999,2.670768363589985
"O=C(CCc1ccccc1)NNC(=S)NC(=O)C1CC1
",1.0511,0.580546437927,1.967515245940888
"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(COC)cc1)n2CC
",2.5197,0.704119628995,2.3432965073772536
"C[C@@]1(C(=O)N(CCC(F)(F)F)CC2CC2)Cc2ccccc2C(=O)O1
",3.3492,0.747101021919,3.1920122256480377
"CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)/C=C/c1ccncc1
",2.8176,0.614823547938,3.0249729895679227
"C[C@@H]1CCC[C@@](C[NH3+])([C@H](O)c2ccc3ccccc3c2)C1
",3.3116,0.8764776537019999,3.7853074545785783
"Cc1ccc(C(=O)COc2cccc(S(C)(=O)=O)c2)s1
",2.72172,0.792888243133,2.0733479632236063
"COc1ccc(C2=NC(C)(C)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1
",2.43,0.839838530255,2.420073551915221
"Cc1cccc(-c2noc(CN3CCN([C@H](C)C(N)=O)CC3)n2)c1
",1.03642,0.8936016700939999,2.6069501283030423
"CCOc1cccc(/C(N)=N/C(=O)Cc2csc(-c3cccnc3)n2)c1
",3.0784,0.528233777064,2.4820897971559703
"CN(C(=O)c1cc(NC(=O)OCC(F)(F)F)ccc1O)C1CCC1
",3.1275,0.8103942982969999,2.3428179001438654
"CCN(CCNC(=O)c1ccc2c(c1)NC(=O)CS2)c1cccc(C)c1
",3.29552,0.8060443146520001,2.3753482004823727
"Nc1ncc(F)c(-c2ccccc2OC(F)(F)F)n1
",2.7635,0.8497440575120001,2.316073795595525
"Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
",3.741,0.640866632458,2.4284127746381827
"CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[NH+](C)CC3)C1
",0.9129,0.7063217975220001,4.296141510608281
"CCCC1CN([C@@H]2[C@@H]([NH3+])[C@H]3CCO[C@@H]32)C1
",0.1161,0.739007211859,4.768034443488954
"CC1=NN(C(=O)Cn2nc(C)cc2C)[C@@](O)(C(F)(F)F)C1
",1.35904,0.906266351141,3.3282935444983814
"Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1
",-0.48478,0.732509621755,3.27854491185907
"CC(C)SCC(=O)N[C@@H](C)c1ccco1
",2.5984,0.8381065651749999,2.739395289160424
"COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCN(C=O)CC3)n2)cc1
",0.7805,0.738437725442,2.852223972028636
"c1ccc([C@H]2CN/C(=[NH+]\[C@@H]3C[NH+]4CCC3CC4)S2)cc1
",-0.8222,0.69523525229,6.131704654615118
"CCc1c(C)sc2nc(CC(=O)c3ccccc3F)[nH]c(=O)c12
",3.41992,0.7304247094769999,2.415293378743065
"C[S@](=O)c1ccc(C[NH2+][C@H]2CCN(c3cccc(Cl)c3)C2)cc1
",2.4197,0.899695930063,3.9387685032849733
"CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)NC(C)(C)C)C1
",3.9835,0.838138397182,2.932586414119412
"CCCn1c(C)c(C(=O)N(C)Cc2nnc3n2CCC3)c2cc(OC)ccc21
",3.17822,0.6483173236800001,2.6140472720239103
"Cc1ccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1[N+](=O)[O-]
",2.29572,0.676808706199,3.2183142575307286
"COCCN(CC(C)C)C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C
",0.1711,0.714993320673,3.824505457223888
"CC[C@@H]1CCC(=O)[C@@H](Cc2cnoc2)C1
",2.6125,0.762514502713,3.709387235356723
"CC(=O)C1=C(C)C(C(=O)CSc2nc3ccccc3o2)=N[C@H]1C
",3.2376,0.7754441072630001,3.37081904581627
"Nc1ccc2oc(CSCCO)nc2c1
",1.6355,0.6149780348839999,2.5394866071760096
"CCOc1ccc(C2=C[C@@H]([C@H]3NC(c4ccc(OC)cc4)=NO3)N=N2)cc1
",3.5769,0.829097454305,3.7846658101450914
"COC(=O)c1c(C)cccc1NCc1cc(=O)n2cc(C)ccc2n1
",2.71004,0.7377757217380001,2.3344367306821368
"Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(C)cc2)cc1
",2.22844,0.768813911083,1.652898414849748
"O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
",2.7005,0.527009204079,2.043611718475041
"CCc1ccsc1C[NH2+][C@H](C)c1ccc2c(c1)CCO2
",3.07,0.888056889594,3.8392196620667636
"O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(CN2CCCC2=O)c1
",3.1881,0.857258886117,2.0912229292780484
"Cc1nc([C@@H]2CCCN(C(=O)[C@@H]3COc4ccccc43)C2)no1
",2.26022,0.8522739799950001,3.2863754023560534
"O=C(C[n+]1ccccc1Cl)c1ccc2ccccc2c1
",3.6636,0.396967956003,2.2778762728450186
"O[C@H]1CCC[C@@H]1CC[NH+](CC1CC1)C1CC1
",0.9948,0.70075913894,4.924936155648588
"Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2([NH+](C)C)CCCCCC2)cc1
",2.65991,0.4783910162740001,3.259150474992145
"C[C@@H](NC(=O)C[NH+]1CCC[C@H](CN2CCOCC2)C1)c1ccc2ccccc2c1
",1.6441,0.7870908378129999,4.030505271504739
"Cc1noc([C@@H]2CCCN(c3cc(C)[nH+]c4ccc(F)cc34)C2)n1
",3.1768400000000003,0.7148448092380001,3.8180007578525217
"O=S(=O)(N[C@H](c1ccc2c(c1)OCCO2)C1CC1)N1CCCCC1
",2.2292,0.884583004351,2.874670323069912
"O=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1cnc([C@H]2CCCO2)s1
",2.682,0.919309687322,4.7687007373825585
"O=C(C[C@@H]1SC(CC(=O)N2CCOCC2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1
",3.0969,0.683355844912,2.8378226296924662
"CC[C@H]1CCCC[C@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1
",2.627,0.653374076693,3.8761065782645625
"Nc1ccc(Cl)cc1S[C@H]1CS(=O)(=O)C[C@@H]1O
",1.1722,0.810286133959,3.5593020315192856
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1
",3.5728,0.8841084796109999,2.475222438964133
"O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@H]1c1cccc([N+](=O)[O-])c1
",4.3515,0.313429649776,2.9995534588147383
"Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CN1CCC[C@H](c2[nH]cc[nH+]2)C1
",3.72344,0.707656210972,3.616741458792884
"CCS[C@H](C)c1noc(CN(C)Cc2cnc3cnccn23)n1
",2.5584,0.656750790861,3.606323962774312
"Cc1ccccc1N1CCN(C(=O)CC[C@@H]2CCCC[NH+]2C)CC1
",1.49102,0.914712069245,3.763410728585135
"CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S
",3.37341,0.521066683417,2.365612619686315
"NC(=O)c1ccc(C(=O)Oc2cc(F)cc(Br)c2)cn1
",2.3013,0.68828163496,2.2316120191676614
"COc1cc2c(cc1OC)CN(C(=O)CCCNC(C)=O)CC2
",1.5048,0.814565427758,2.080566936435373
"COc1ccc(O)c([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2C)c1
",1.0612,0.923080388892,3.3095447510843767
"CCOc1ccc(CN2C[C@H]([NH+](C)C)C[C@H]2C(=O)OC)cc1Cl
",0.9991,0.7950484318340001,3.832635136651609
"CN(C1CC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",2.0311,0.6305005801870001,2.11528678442072
"Cc1cnc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccnc5)n4)c3)CC2)cn1
",2.85502,0.462576161904,2.4366825997200863
"CCc1nc(CCNC(=O)N[C@@H](CC)c2cc(F)ccc2F)cs1
",3.9767,0.763599139351,2.8597955764019147
"CCc1cccc(NC(=O)[C@@H](C)Sc2ccccn2)c1
",3.7633,0.8258409615800001,2.3281249391852903
"Cc1ccc(OCCCNC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)cc1
",3.65056,0.755765383937,2.839441707992167
"Cc1cc(C(=O)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)sc1C
",1.81524,0.8148868963510001,3.194256030706379
"O=C(N[C@@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
",3.5072,0.766184550973,2.5865036397201333
"CC(C)C[NH2+]CCn1ccc2c(Cl)cccc21
",2.5141,0.788097869545,3.3455713895328643
"O=[N+]([O-])c1cc(C[NH+]2CCCC[C@H]2c2cn[nH]c2)ccc1O
",1.3336,0.592734074336,4.579106632952444
"COCCCC(=O)N1CCN(C[C@H](C)O)CC1
",-0.062,0.684983155149,2.4666580324653147
"Cc1ccccc1Cn1cc(C(=O)N2CCC([C@H](O)CCc3ccccc3)CC2)nn1
",3.48072,0.6236726753140001,2.7905436975986793
"COc1ccc(-c2nnc3sc(NC(=O)COc4cc(C)cc(C)c4)nn23)cc1OC
",3.50434,0.459704103037,2.4021633189870126
"COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1
",3.17522,0.334432209955,2.9972700742735494
"Cc1ccccc1C(=O)Nc1ccc(OCC(=O)[O-])c(-c2nc3ccccc3s2)c1
",3.65272,0.503333568293,2.3924860184269203
"O=C(Nc1ccccc1Br)C(=O)N[C@H]1C[C@H]1C1CCCCC1
",3.4726,0.788682153136,3.0152363032821135
"NC(=O)C1CC[NH+](Cc2ccc(Cl)s2)CC1
",0.6817,0.838823203302,4.030914629194486
"Nc1c(C(=O)c2cccs2)sc2nsc(SCC[NH+]3CCCCC3)c12
",3.3934,0.473474578983,4.146417094975378
"CC(C)(C)C(=O)NNC(=O)CSCc1ccc(Cl)cc1
",2.7667,0.835446909053,2.12999271846836
"Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(CCC(C)C)c(=O)c2[nH]1
",3.65912,0.409342385972,2.5670410453981205
"Cc1cc(C[NH+]2CC[C@@H](CNC(=O)C3CCCCCC3)C2)n[nH]1
",1.2095200000000002,0.723189168195,4.236285620496123
"Cc1nc(C(=O)[O-])nn1-c1cccc(C(F)(F)F)c1
",0.95802,0.826291050563,2.7195285815335666
"COCc1ccccc1C(=O)Nc1cccc2ccccc12
",4.2385,0.7491431443019999,1.672853645648294
"CSC[C@@H](C)N(C)C(=O)N[C@H]1CCC[NH+](C)C1
",0.0564,0.77045047478,5.068469044749508
"CC[C@H](C)C[NH+](C)C[C@H](N)c1ccc(C(C)(C)C)cc1
",2.5447,0.82076867338,4.1775053915117235
"Cc1ccc(C(=O)[O-])cc1CNC(=O)C[NH+]1CCC[C@]2(CCOC2)C1
",-0.93988,0.7564580713339999,5.0609475503589785
"COc1ccc(C(=O)Nc2cccc(-c3ccc(OC)nn3)c2)cc1
",3.4131,0.757652718877,1.8447550823304883
"CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
",3.9709,0.7763594820649999,1.7873991136331764
"Cc1cccc2[nH]cc(CCNC(=O)N3CC[C@@](O)(C(F)(F)F)C3)c12
",2.72752,0.788552678457,3.2002606616110505
"CCN(CC)C1=NC(=O)/C(=C\c2ccc(F)cc2)S1
",3.1378,0.785566210395,2.4203148361224844
"O=[N+]([O-])c1ccc(OC(F)F)c(C[NH+]2C[C@H]3CC[C@@H]2C3)c1
",1.7634,0.6705707770279999,5.306541251856651
"CCOC(=O)C[NH2+][C@@H]1CCOC2(CCC2)C1
",0.2146,0.717398545189,4.708705386417816
"Cc1ccsc1[C@@H](O)[C@@]1(C#N)CCOc2ccccc21
",3.334,0.903660664857,3.764211621764412
"Clc1cc(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)cc2c1OCCO2
",2.0756,0.824865461008,3.460981148141995
"CCc1cc(=O)[nH]c(-c2ccc(N3CCN(C)c4ccccc4C3)nc2)n1
",2.8507,0.771425768414,2.6047661985244126
"Cc1nc(C)c(-c2nn3c(-c4ccc(Cl)cc4F)nnc3s2)s1
",4.38564,0.506025185729,2.7102609564057865
"Cc1nn(C)c(Cl)c1CS[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1
",4.53442,0.758544270879,3.0636721744302613
"C#CCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(OC)ccc1OC
",2.667,0.707224461182,2.230452573969284
"Cc1cccc(C(=O)NNC(=O)Cn2ccc3ccccc32)c1
",2.41092,0.7300536673639999,1.9303041086381685
"Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1
",4.91352,0.481915465435,2.5069062729835707
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N2CCSCC2)C1
",1.8246,0.8710563734799999,3.866290982799131
"COc1ccc(N2CCCCC2)cc1C(=O)N1CCC[C@@H]1c1ncc(C(N)=O)c(C)n1
",2.86012,0.787552368484,2.9682309003958824
"CC(C)[NH+]1CCC(NC(=O)CSc2ccccc2)CC1
",1.3506,0.812449147305,3.2632623540958905
"CSc1ccc(-c2csc(NC(=O)[C@H]3CCO[C@H]3C)n2)cc1
",3.8955,0.833572427336,3.185139599985411
"Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-]
",4.41862,0.537014898348,1.9909044364353736
"Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1
",4.5849400000000005,0.544766192827,2.2731988908165075
"CN(C)C(=O)C1CCN(C(=O)NCc2cn(-c3ccccc3)nn2)CC1
",1.2771,0.904732194577,2.2989473688815405
"CCC[C@@H]1CCCN(C(=O)NCC(=O)Nc2ccc(OCC)cc2)CC1
",3.6356,0.758573547342,2.391078922129381
"CO[C@H]1CCC[C@@H](OC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)C1
",2.984,0.837301544491,3.2042305593937144
"COCc1cc(C[NH2+][C@@H](C)c2cnc(C)s2)ccc1F
",2.56162,0.88742516266,3.868512547629477
"O=C(Cn1cc(SCc2ccc(F)cc2)c2ccccc21)N1CCCC1
",4.6951,0.583282200187,2.099515926710625
"Cc1ccc(OC[C@H](O)C[NH+]2CCC(C(N)=O)CC2)cc1C
",-0.17665999999999998,0.704512312015,3.885140929997666
"CCN(Cc1ccccn1)Cc1cc2ccccc2s1
",4.3184,0.663870397671,2.1656435659259863
"O=C(Nc1ccccc1F)[C@@H]1C[C@H]2CC[C@@H]1C2
",3.2004,0.822159646129,3.5329300967762007
"Cn1c(C2=C(N)N(C[C@@H](O)C3CCOCC3)CC2=O)[n+](C)c2ccccc21
",0.3023,0.773176445893,3.6968120287087967
"CNC(=O)CC1CCN(C(=O)N[C@@H](c2ccccn2)C(C)C)CC1
",2.3364,0.8699552259829999,2.8655324305925003
"CC(C)CCOCC[NH+]1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",0.4051,0.707365144448,5.024510041038235
"O=C(Nc1ccncc1)c1cn(Cc2ccccc2)c2ncccc12
",3.7319,0.603021353635,2.038351859877265
"CC(C)CNC(=O)C[NH2+]C1C(C)(C)C1(C)C
",0.7566,0.727369731852,3.5893607830406395
"Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)c12
",4.804119999999998,0.42625222602,2.4907848193190123
"C[C@@H](Nc1ccc(C#N)c(N)c1)c1cccs1
",3.37508,0.796655507546,2.8048138835291456
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2cccc(NC(C)=O)c2)cc1
",2.5055,0.751658278449,2.5975214684640697
"CC1=NN(c2ccc(C(=O)N3CC[NH+](Cc4ccco4)CC3)cc2)CC1
",1.4065,0.913641125426,3.5497238214474667
"O=C(NCC1(O)CCOCC1)c1ccc(CSC(F)F)o1
",2.0067,0.842693755983,2.8529114170423373
"CC(C)CCO[C@@H]1CCCC[C@@H]1NC(=O)Cn1cnc2c(cnn2C)c1=O
",1.6201,0.800887842532,3.297733731530835
"CCN(Cc1cccs1)C[C@@H](CS)c1ccccc1
",4.2836,0.714561319356,2.8157637626956245
"O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCc2ccccc2C1
",2.9946,0.7564657708429999,2.198778542169082
"COc1ccc(-c2c(C)n[nH]c2NC(=O)C2CCCCC2)cc1OC
",3.92112,0.833696971064,2.366857736718353
"Cc1nn(C)c(=O)c(C(=O)N2CC[C@@H](C(=O)[O-])[C@@H]2C)c1C
",-1.00236,0.7315057852079999,3.8540324906034495
"O=C1S/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1c1ccc(O)cc1
",5.5465,0.571083075485,2.284633254545314
"Cc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1
",1.58572,0.587112603922,2.9417608709019163
"CCc1ccccc1NC(=O)[C@H](C#N)Cc1cccnc1
",2.96498,0.905859081658,2.581098229813067
"COc1cccc(NC(=O)c2nccnc2C(=O)[O-])c1
",0.101,0.8687526013619999,2.3870883228639648
"COC[C@@H](O)C[NH+](C)Cc1cnc2ccc(C)cn12
",-0.33528,0.777568926975,4.393277502309071
"CCCCCNC(=O)Nc1ccnc(C(=O)N(C)C)c1
",2.0951,0.785672790993,2.0412022289578697
"N#Cc1c[nH]nc1[N-]S(=O)(=O)C(F)F
",0.83898,0.8293198002159999,4.530809483821036
"Cc1noc(C)c1N(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
",3.13534,0.8533810088510001,2.3903931184599667
"C[C@@H]1CN(Cc2ccc(C3CC3)cc2)[C@H](C)C[NH2+]1
",1.72,0.866028610757,3.8517688375042067
"Cc1cccc(Oc2ccccc2NC(=O)C2CCN(S(C)(=O)=O)CC2)c1
",3.39742,0.834889020041,1.9852401318785076
"CCOC(=O)[C@@](C)(NC(=O)c1cnn2cc(Br)cnc12)C(C)C
",2.1994,0.802882351156,3.2651073600222236
"CC(C)(C)OC(=O)NC[C@@](C)(NC(=O)c1cc(C#N)cs1)C1CC1
",3.04298,0.8448876862770001,3.431067605678608
"CC(C)OC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
",2.7324,0.665173118827,2.5115211208352246
"CC(=O)c1ccc(OCC(=O)Nc2ccc(OC(F)F)c(F)c2)cc1
",3.6472,0.7516649203419999,1.9125468883505563
"O=C(NCCc1ccccc1Cl)N[C@H](CO)c1ccco1
",2.5083,0.7663628866680001,2.655161306736144
"O=C(CN1CCO[C@@H](c2cccc(F)c2)C1)N1CCCCCCC1
",2.9917,0.8431575630120001,2.575681149634653
"C[C@H]1CC[C@@H](C)N(C(=O)c2ccc(OCc3cscn3)cc2)C1
",3.9827,0.821587289895,2.976605566222037
"C[C@@H](C[NH2+]Cc1cn(C)nc1C(C)(C)C)Sc1ccccc1
",2.9618,0.823139160718,3.8220682944365065
"C[C@H]1OCC[C@@H]1C(=O)NCCc1ccc(-n2cccn2)cc1
",1.956,0.923042071914,3.095867450260136
"CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCOC2)c1
",1.8795,0.7986055371170001,2.9739134333549035
"CCOc1cc(C)ccc1NC(=O)CN1C(=O)c2ccc(C)cc2C1=O
",2.93684,0.8321154550319999,1.967371797155968
"Cc1csc2[nH+]c(CN(C)[C@H](C)C(C)(C)C)cc(=O)n12
",2.34992,0.87228584374,4.364240636992945
"Cc1nc(CC(C)C)sc1C(=O)N(c1ccc(C#N)cc1)C1CC1
",4.3309,0.7804482539309999,2.5727866501438648
"CC[NH+]1CCC[C@@H]1CNC(=O)c1nc2nc(C)cc(C)n2n1
",-0.4618600000000001,0.8320567419589999,4.462794722282467
"O=C(CCN1C(=O)COc2ccccc21)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3
",3.4275,0.704983250315,3.2535358688947986
"CCOc1ccccc1[C@H]1N[C@@H](C[NH+]2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)[C@H](C)O1
",2.8962,0.563742488207,4.892551588748981
"Cc1ccc(F)c(N2C(=O)CS[C@H]2c2cccc(NC(=O)Cc3cccs3)c2)c1
",5.15542,0.589723592785,2.8461646560179705
"C[C@@H]1CC(C(=O)NCCc2nc(C(C)(C)C)cs2)C[C@@H](C)O1
",3.3029,0.908173156813,3.3791535560293653
"CCOc1ccccc1NCC(=O)Nc1ccccc1C(N)=O
",2.2348,0.732301200469,1.7701220214945437
"CCCCN1C(=O)S[C@H](Nc2cccc(C(F)(F)F)c2)C1=O
",3.9389,0.8571841957170001,2.8934887357984227
"C[C@H]1CN(C(=O)C[NH+](CCc2ccccc2)[C@@H]2CCOC2)C[C@@H](C)O1
",0.5387,0.832835690531,4.415359703718822
"CC[C@H](C#N)OC(=O)[C@H](C)c1ccc(Cl)c(Cl)c1
",3.94228,0.760787427783,3.2464246632960627
"CCN(C[C@@H](C)C#N)C(=O)Nc1cccc(N2CCCC2=O)c1
",2.82688,0.901420384914,2.79026279581627
"Cc1ccc(C(CO)(CO)Cc2ccc(F)cc2Cl)cc1
",3.2526200000000003,0.875500379822,2.4054722676470237
"C[C@H](CNC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1)S(N)(=O)=O
",-0.21681,0.753722978636,3.608817371005424
"CC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCC(CO)CC2)c1
",-0.0839,0.634876940122,3.9006328797190175
"CC(C)(C)[C@H](NC(=O)N(Cc1cccnc1)C[C@@H]1CCCO1)c1cccs1
",4.6211,0.7518813989309999,3.301923423417893
"O=[N+]([O-])c1cccnc1N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",1.516,0.684838388965,3.973293402119815
"O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCCC1
",2.7285,0.7935706558840001,2.1263371817713512
"C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2n[nH]c(=O)n2CCc2ccccc2)C1
",2.7992,0.7678588784810001,3.255857204891313
"CC(C)[C@@H]1CN(C(=O)CCc2cccnc2)CCS1
",2.6142,0.8460790061419999,3.0728417580336203
"CCSc1ccc(NC(=O)Cc2ccc[nH]2)cn1
",2.7029,0.8099092306360001,2.4999275561694305
"O/N=C1\CCCCc2c1[nH]c1ccccc21
",3.0726,0.390238527987,2.4689317814039797
"O=C([O-])CC1(NC(=O)c2ccncc2Cl)CCCCC1
",1.3077,0.917918835923,2.87954903714968
"CC1CC[NH+](C[C@H]2CCCN(Cc3c[nH]nc3C(C)(C)C)C2)CC1
",2.234,0.888638787059,4.472057594366389
"O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
",5.0516,0.637771081365,2.1423903554398773
"Cn1cc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])cn1
",-1.729,0.724324073602,4.620996495784384
"C[C@H]1C[C@H]1C(=O)Nc1nc2cc(C(C)(C)C)ccc2o1
",3.7198,0.880456278395,3.0657734301314825
"COc1ccccc1N1CC[C@H](CNC(=O)C(C)(C)CC(C)C)C1
",3.71,0.804239087326,2.7456407700142726
"CCc1cccc(CC)c1NC(=O)C(=O)NCCCO
",1.2485,0.5474581916960001,2.0731742569298994
"CCNC(=O)[C@H](C)Sc1cccc(N)c1
",1.8855,0.610085233609,2.45871348803472
"Clc1ncc(CNC[C@@H]2CCC[NH2+]C2)s1
",0.8595,0.840603313298,4.398404371541457
"COc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(C)s3)CC2)cc1
",2.17642,0.832815672059,3.1745358515612585
"COc1ccc2cc(C(=O)N(C)c3ccc(OC)nc3)[nH]c2c1
",2.8567,0.798334422701,2.3422919623229457
"COc1ccc2c(c1)N(Cc1nc(C)c(C)s1)C(=O)C2=O
",2.49804,0.8164693404719999,2.350574654914928
"Cc1nc2ccccn2c1C(=O)NNC(=O)C(C)(C)N1CC[NH+](C)CC1
",-0.98738,0.645890957749,3.702681412540585
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCSc1ccc(C)cc1
",1.34932,0.782172909396,4.349855579379081
"C[C@H]1C[C@@H](c2ccccc2)C[C@H]([NH+]2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)C1
",1.4066,0.83907752609,4.421009103349119
"CC[C@H](C(=O)N1CCC([NH2+][C@H](C)c2cccnc2)CC1)c1ccccc1
",2.8908,0.861964376033,3.693493380613962
"Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(C(C)C)[nH+]1
",2.24792,0.791742518737,3.4930457605357423
"N#Cc1ccc2ncc(C[NH+]3CCC[C@]4(CC=CCC4)C3)n2c1
",2.11118,0.867242565315,5.3041761196588775
"CC[C@H](CS)C[NH+](CC)C1CCCCC1
",2.1799,0.646866038425,4.82928892204213
"Cc1cc(F)cc2c1NC(=O)[C@]21NC(=O)[C@@H]2COCCN21
",0.06962,0.728925060611,4.341561257860368
"Cn1cc(C(=O)/C=C/c2ccc(-c3nc4ccccc4s3)o2)cn1
",4.1859,0.398128626702,2.473544012781227
"COc1cc([C@@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)cc(OC)c1OC
",2.90712,0.861423678073,3.747581000236643
"O=C(COC(=O)c1cccnc1Cl)Nc1ncc(C(F)(F)F)cc1Cl
",3.5977,0.6174778872259999,2.29304987871058
"NC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1
",1.9681,0.8790973637389999,2.890260876135794
"CC(C)OCCOC(=O)C=C1CCSCC1
",2.408,0.422593675024,3.0550007830406387
"O=C(c1ccccc1F)N1CCS[C@@H]1c1cccc(OCc2ccccc2)c1
",5.2925,0.568986676191,2.525448326651439
"Cc1cc(C)n(C[C@@H](C)CNC(=O)C[C@@H]2CCS(=O)(=O)C2)n1
",1.07704,0.858813752305,3.3030020175678274
"COc1ccccc1C/C(C)=C/C(=O)N[C@H]1CCC[C@H]1n1cc[nH+]c1
",2.7096,0.818374099747,4.1236672042500215
"Cc1cc(=O)c(C(=O)NO[C@@H]2CCCCO2)nn1-c1ccccc1
",1.72892,0.8705780378899999,2.8918475805949964
"CS[C@H]1CC[C@@H]([NH2+][C@H](C)c2cnc(C)s2)C1
",2.36002,0.897876217746,5.1250715402639715
"CC(C)c1[nH+]ccn1CCN1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
",3.0808,0.6841273398759999,3.2030905625468677
"CC(C)C(=O)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1
",2.7488,0.8305655840780001,3.1466547637466937
"CN(Cc1cccnc1)c1ccc(-c2nc(COc3ccccc3)no2)c[nH+]1
",3.1611,0.487486951446,3.0597891943382884
"Cc1ccc(C)c2sc(NC(=O)c3ccc(Br)o3)nc12
",4.52094,0.706186078608,2.2830765096771515
"COc1ccc(OC)c(/C=C(/C#N)C(=O)c2c[nH]c3ccccc23)c1
",3.97498,0.420466327302,2.2395355265341728
"CC(=O)NCc1ccc(C(=O)N2CCCC[C@H]([NH+]3CCCC3)C2)cc1
",0.9961,0.868195037999,3.6679158455575385
"COc1ccc(-c2csc(NC(=O)CCc3cnn(C)c3)n2)cc1F
",3.2626,0.72047264305,2.2277662957649422
"COCCCN1C(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3Cl)cc2C1=O
",3.84164,0.571504621575,2.1689693828245016
"C=CCCCN(C)C(=O)NC1CCN(C(=O)c2ccoc2)CC1
",2.4918,0.646291407973,2.560611725636555
"O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.8441,0.339846699759,2.8333999867628226
"C[C@@H]1CN(C(=O)CCc2ccccc2)C[C@@H](C)O1
",2.255,0.821461578844,2.5378882945177814
"CN(CCOc1ccccc1)CN1CCOC1=S
",1.5718,0.734537812005,2.5456731182996077
"O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1
",3.7789,0.524002888552,2.641060124880836
"Cc1cc(NC(=O)CCSc2nnc(NC3CCCCC3)s2)no1
",3.70002,0.700712940556,2.474827749044964
"CSC[C@](C)(O)CNC(=O)c1cc(C2CC2)nc2c(C)cc(C)cc12
",3.57284,0.808333190715,3.200588696236273
"Cc1ccc(=O)n(CC(=O)N2Cc3nc4c(C)c(-c5cccs5)nn4c(O)c3C2)n1
",1.87934,0.5438537359100001,3.0639922227834395
"Cc1csc([C@@H](C)NC(=O)N[C@@H](CC(C)C)c2cccs2)n1
",4.66062,0.769509589759,3.2214735938603885
"Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1cccs1
",4.70554,0.585559393139,2.445617951002124
"CC[NH2+]CCc1cn(C[C@H]2CCCO2)cn1
",0.1879,0.718638588355,4.176884606824156
"O=C(OC1CCN(c2ccc(Cl)cn2)CC1)C12CC3CC(CC(C3)C1)C2
",4.4634,0.7004820550830001,3.6591871472892414
"COC[C@H](O)C[C@@H]1CCCC1=O
",0.753,0.691859760475,3.3451500119986983
"COc1ccc(O[C@H]2CC[C@@]([NH3+])(C(N)=O)C2)c([N+](=O)[O-])c1
",0.0007000000000010001,0.599380149147,3.7818244670480574
"Fc1cc(F)c(N[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)cc1F
",2.8004,0.820445951683,4.356375916117041
"CC(C)(CCCc1ccccc1)CNC(=O)N[C@@H]1CCCNC1=O
",2.6133,0.716509147186,2.7975974133709163
"C[NH2+][C@H](c1ccccc1C)[C@H](C)OC
",1.26422,0.775977078028,3.9319691246157205
"[NH3+]CCOCc1cc(F)cc(Br)c1
",1.3467,0.811987970362,3.077232057701134
"C[C@H](CN1CCCC1=O)NC(=O)Cc1ccc(Br)s1
",2.1802,0.892154083161,2.853639097172469
"C[C@@H](NC(=O)NC1(C)Cc2ccccc2C1)c1nnnn1-c1ccccc1
",2.58,0.74522312335,3.0546568434082686
"C=C(C)C[C@@H]([NH3+])C1(c2ccccc2)CCCC1
",3.0751,0.760683647798,3.5214100373753
"CC(C)C(=O)Nc1nc(CC(=O)Nc2cncc3ccccc23)cs1
",3.467,0.7188323122139999,2.2475584951148875
"[NH3+][C@@H](c1ncc[nH]1)[C@@H]1CCOC2(CCC2)C1
",1.042,0.795704652085,4.882872614675517
"COc1ncccc1C(=O)NCc1ccccc1C[NH+]1CCCC[C@@H]1C
",1.9775,0.838468974077,3.8521296883062695
"CCC[C@@](C)(CO)NC(=O)Nc1cc(NC(=O)C(C)(C)C)ccc1C
",3.65222,0.6149315828890001,2.8585298315715253
"Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-]
",3.95612,0.390425118773,2.1083850217491804
"C[C@H]1CCCN(S(=O)(=O)[N-]C[C@@H](c2ccco2)[NH+](C)C)C1
",0.8156,0.8582664221330001,4.831173580547988
"Cc1c(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)oc2ccccc12
",2.65312,0.550641004079,2.1054044104331027
"C[C@H](CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccccc1
",2.6786,0.8098174252249999,2.9101874754506323
"Clc1ccc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)c(Cl)c1
",4.565,0.612841901899,3.0528959562414886
"COCCn1c(SCC(F)(F)F)nc2ccccc21
",3.3371,0.7758400426800001,2.2395206416377254
"CCNc1nnc(S[C@@H](C(=O)Nc2cc(C)ccc2C)C(C)C)s1
",4.3421400000000006,0.685439354507,2.8480603504338533
"COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=[NH+]\NS(=O)(=O)c1ccc(C)cc1
",1.58252,0.312795041094,2.8927517654999395
"CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(O)c(OC)c3)C2=O)cc1
",3.1193,0.565320251048,2.314257613828918
"C[C@@]12CC3CC(Cc4nnc(C[NH3+])s4)(C1)C[C@](C)(C3)C2
",2.8191,0.924894776228,6.039835969342192
"O=c1[nH]c(Cc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccccc3)c12
",4.1506,0.418807879677,2.192420874079044
"Cc1ccccc1CCNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.96052,0.7238023848280001,2.580671224350631
"CC(C)(C)c1ncc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cn1
",3.2128,0.674885502017,2.4318508328361705
"O=C(COc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",1.8767,0.779022939807,1.9109792007044175
"COc1ccc2cc([C@@H](C)CO)ccc2c1
",2.9442,0.846518672226,2.2858792385753834
"O=C(Nc1ccc(N2CCOCC2)nc1)c1cn(-c2ccccc2)nc1-c1ccccc1
",4.0232,0.5041293982949999,2.1636959934080817
"CSc1ccc(N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)[nH+]n1
",2.6969,0.8779315420270001,4.193238497711096
"O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
",4.9604,0.31979651903,2.2645703723211947
"Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)c(C)c1
",3.75104,0.746965377129,2.007507972571372
"CC[C@@H](NC(=O)CS(=O)(=O)C(C)C)c1cccc(Cl)c1
",2.7305,0.8727386881299999,2.708514947588011
"Cc1ccc(C(=O)CNc2cccc3ccccc23)cc1[N+](=O)[O-]
",4.35122,0.412659948905,1.968908369600879
"CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S
",2.2981,0.595329037589,3.305367016126101
"Cc1noc(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2O)n1
",1.95322,0.475926081247,2.2670355892170218
"CC(C)OC(=O)[C@@H](C)CNC(=O)N1CCc2cc(F)ccc2[C@@H]1C
",3.0421,0.8502371006209999,3.2083453105249364
"O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)c(Cl)c1
",4.4432,0.426736951703,2.2824125396676567
"C[C@@H](CO)CSc1nc2ccccc2cc1/C(N)=N/O
",2.0498,0.258897862137,2.992137547629476
"C[NH+](CC[C@@H]1CCCC[NH+]1C)Cc1nc(-c2ccco2)no1
",-0.1984,0.801478522151,5.38410834517932
"C[C@@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1
",0.2183,0.677951031646,3.930277692406639
"Cc1ccc(/C=C/C(=O)NCc2cccc(OCC(F)F)n2)o1
",2.9565200000000003,0.788609880652,2.629184270015253
"O=C(NCCc1ccccn1)NC1CCN(C(=O)c2ccoc2)CC1
",1.8211,0.873518157242,2.283479687177696
"O=C(OCc1ccccn1)[C@@H]1COc2ccccc21
",2.301,0.790820896297,2.617834432026294
"C=CC[NH+](Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1)[C@@H]1CCS(=O)(=O)C1
",1.6491,0.756922961699,4.3840273914498615
"CC(C)(C)CC(=O)NNC(=O)C(=O)NCc1ccc(Cl)cc1
",1.5398,0.5870844593469999,2.099210971267592
"O=C(Nc1ccc2[nH]ncc2c1)C(=O)N1CCC[C@@H](c2ccccc2)CC1
",3.2977,0.6748959150660001,2.661758341423397
"CC(C)c1cc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)n(C)n1
",3.4579,0.760557600852,2.74007456711767
"COc1cc(C)c(C[NH+]2CCC(N3CCCC3=O)CC2)cc1OC
",1.18192,0.890895051019,3.4369997723158097
"Cc1ccc(/C=N/c2ccccc2C#N)s1
",3.6788,0.699847919497,2.548782589060707
"O=C(CCc1ccccc1O)NCCc1nnc(-c2ccccc2)o1
",2.7337,0.688439408951,2.0442409095170007
"CCN(CC)C(=O)COc1ccc(NC(C)=O)cn1
",1.2872,0.850526749588,2.1021666950038083
"C[NH+](C)CCCC[NH2+][C@@H]1CC(C)(C)OC1(C)C
",-0.1794,0.644273864853,5.686138883529147
"COc1ccc(OC)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1
",3.6982,0.581302387043,2.258111763266037
"CCS(=O)(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
",1.0727,0.446090208071,2.1471991697688626
"C[C@@H](CCC(=O)Nc1nn(C)cc1C(N)=O)c1ccccc1
",2.0414,0.859058562849,2.7281835529484866
"CC(C)(C)c1ncc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cn1
",3.6525,0.8757041114290001,2.137617054955431
"Cn1c(SCC(=O)Nc2cc(=O)n(C)c(=O)n2C)nnc1-c1ccccc1Br
",1.3728,0.577534901937,2.498308243963363
"COc1ccc(NC(=O)Cn2cnc3c([nH]c4ccc(C)cc43)c2=O)c(C)c1
",3.14194,0.564855874221,2.223161585558476
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CCc3ccccc3Br)CC2)C1
",3.0304,0.6853929841859999,2.9357894572345806
"CCOc1cccc(-c2nc3cc(OC)c(OC)cc3c(=O)o2)c1
",3.2709,0.704162480034,2.0474404962977104
"CC(C)[NH+](C)CCOCC[NH3+]
",-1.832,0.47060609544,5.757546908542848
"O=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)N1
",4.5936,0.590347753074,3.687782305963493
"CS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](n3cccn3)C2)c1
",1.7639,0.8642678087639999,2.7040589385677496
"COCc1ccc(C(=O)N[C@H]2CCCc3ccc(F)cc32)cc1
",3.7795,0.90482461272,2.3928281585785065
"O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1
",3.8523,0.716116778761,2.105781680380326
"COc1cc(CNC(=O)C[C@H](C)NC(=O)C2CCCC2)ccc1C
",2.70482,0.802925022129,2.42555745929514
"Cc1ccc(-n2ncc3c(=O)n(NC(=O)Cc4ccccc4)cnc32)cc1C
",2.5118400000000003,0.595118412392,2.3328844677395857
"C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCCOc2ccc(F)cc2)C1=O
",2.0375,0.474655264136,2.861583722619983
"COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4cc(C)ccc4C)c(C)c32)cc1
",4.93616,0.521211633655,2.435039556564373
"COC(=O)c1ccc(=O)n(CC(=O)N(c2ccccc2)C(C)C)c1
",2.0765,0.791536968512,2.1690076291648435
"O=S1(=O)CC[C@@H](N(C2CC2)S(=O)(=O)Cc2ccccc2)C1
",1.1679,0.822960818301,2.8855289194682388
"C/[S@](=N\S(=O)(=O)c1cccc2nsnc12)c1ncccc1C(F)(F)F
",3.2846,0.6550603206100001,3.6525803940525225
"O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
",4.162,0.854098182696,3.2959253343443216
"CNC(=O)c1c(C)nc(N)nc1-c1ccc(Cl)cc1Cl
",2.70062,0.8893048465610001,2.2804798979555407
"ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2
",0.29,0.4006456885320001,5.353649278653789
"Cc1cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)on1
",2.9573400000000003,0.7909654686300001,2.657278195896435
"COCCOC1CCN(C(=O)c2ccc3ccc(Cl)cc3n2)CC1
",3.1558,0.767972740757,2.2136816334214573
"O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
",4.2692,0.467552278127,2.1891327089457047
"Clc1snnc1CSc1ccccn1
",2.8788,0.771371425055,2.6097301166489864
"O=C(NCCOc1ccccc1)[C@H]1CC(=O)N(Cc2ccco2)C1
",1.8233,0.7925509335330001,2.4802415891950917
"C=CCn1c([C@H](C)NC(=O)COC)nc2ccccc21
",2.0459,0.82327129632,2.621384525651456
"Cc1ccc(C(=O)NCC2(c3ccccc3)CCC2)cc1NC(=O)c1ccco1
",4.6920199999999985,0.6148440399790001,2.1495514831523668
"CC(C)(C)c1ccc([C@@H](C#N)NC(=O)[C@@H]2CCCS2)cc1
",3.5605800000000003,0.906156568236,3.353466683996265
"CN(C)C(=O)COc1ccccc1C[NH+]1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.0432,0.7914030652490001,3.8866788679733375
"COc1cc(/C=C/C(=O)N2C[C@H](C)OC[C@H]2C)ccc1OCC#N
",2.24658,0.7762114090889999,3.246397021202318
"CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1
",3.2876,0.602708595977,4.858847213535945
"CC1CC[NH+](CCOc2ccc(C(N)=S)cc2)CC1
",1.0144,0.801575402422,3.5317976614732363
"CC(=O)Oc1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
",2.9335,0.380760381053,2.5219596388520884
"COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c1O
",3.76032,0.616625093105,3.2802552891374437
"CCc1nnc2ccc(N3CCN(S(=O)(=O)c4ccc(OC)c(F)c4)CC3)nn12
",1.3453,0.621766006517,2.4200634205831393
"NC(=O)c1cnc(NCc2ccnc(OCC(F)(F)F)c2)c(Cl)c1
",2.7821,0.821425047692,2.5010279088851224
"CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1cccc(F)c1
",4.45342,0.5768709334009999,2.9925701941018445
"O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1
",3.1708,0.7389343837450001,2.7666122849482266
"CC1=C(C)C[C@H](C(=O)NNC(=O)c2cccc(C)c2)[C@@H](C(=O)[O-])C1
",0.8685200000000001,0.644637407056,3.4150705176255274
"Cc1ccc(N[C@H](C)CC(C)C)c([N+](=O)[O-])c1
",3.74972,0.6071915836640001,2.4932527296829914
"COc1ccc2ccc(OC(=O)c3cccnc3N3CCCCC3)cc2c1
",4.4529,0.48491169479,2.0855012296082265
"CCOc1ccc([C@@H]2Nc3ccc(C(=O)N4CCCC4)cc3[C@H]3C=CC[C@@H]32)cc1
",5.1478,0.708255000363,3.2500659954866404
"COc1c(C)cc(C[NH2+]Cc2n[nH]c(-c3ccco3)n2)cc1C
",1.9537400000000005,0.7327979971080001,3.4614747380087985
"Cc1nc(C)c(CC(=O)Nc2ccc(C)c(F)c2)s1
",3.38866,0.916413997157,2.0761465766606118
"COc1ccc(CNC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)cc1
",3.45866,0.6585575042230001,2.1356884252917934
"C[NH2+][C@@H](c1cscc1C)c1cc(OC)c(OC)cc1C
",2.66474,0.91576927513,3.716004041135971
"O=C(NCc1ccc(O)cc1)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.3615,0.707051896197,2.6088690988445578
"CC[C@H](C)NC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1
",3.8977,0.7007968764810001,2.465399250339916
"O=C(CN1CCOC1=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
",0.8535,0.7649825908490001,3.9645922640322464
"CCOC(=O)C1CCN(C[C@H](C#N)CCC#N)CC1
",1.7050599999999998,0.686998649378,3.00328205798524
"Cc1nc(Cn2nnc3ccccc3c2=O)cs1
",1.60472,0.706397180379,2.1441000413765305
"CCOC(=O)[C@@]1(CC)O[C@]1(CC)c1ccc(Br)cc1
",3.7965,0.591448720247,3.629962100947009
"COc1ccc([C@@H]2[C@H](C(=O)N3CCC[C@H](C)C3)CCC(=O)N2C)cc1
",2.8632,0.840730155764,3.1668892461472278
"Cc1ccccc1COC1CCN(C(=O)[C@H](C)c2ccsc2)CC1
",4.36782,0.772690689882,2.8092743364478387
"COC(=O)C1=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1C
",3.3043,0.77259716334,3.426119747706542
"C=C(C)Cn1ccc([C@@H](O)CCC)c1
",2.8977,0.708710050711,3.4086658428463146
"CN(CCCS(C)(=O)=O)C(=O)c1cn(C)nc1C(F)(F)F
",0.9456,0.818802783131,2.7145025947911443
"O=C(NC[C@H]1CCCN(c2nnnn2-c2ccccc2)C1)c1cccnc1
",1.7037,0.748110593533,2.7098809558343024
"CSCc1cccc(NC(=O)N(C)c2c(C)noc2C)c1
",3.82274,0.903669189719,2.4879189519971567
"CC1CC[NH+](Cc2csc(CS(C)(=O)=O)n2)CC1
",0.5025,0.8958634289390001,4.107124656761147
"CC(C)(C)c1cc(C(=O)NNC(=O)c2cccs2)n(Cc2ccc(F)cc2)n1
",3.5043,0.643455663853,2.353392751763256
"COC[C@H]1CCN(C(=O)c2ccc(OC3CC[NH+](C4CCCC4)CC3)c(OC)c2)C1
",2.1724,0.7412966153589999,3.812006281376382
"Cc1cc([C@]2(O)CS[C@H](C)C2)ccc1F
",2.84712,0.7885606747249999,3.7012923795602215
"O=C(CN1CCO[C@@H](c2cccs2)C1)NOCc1ccccc1
",2.3694,0.825944228073,2.9005073235312033
"CS(=O)(=O)[C@H]1CCC[C@@H]([C@H](O)c2cccc(Br)c2)C1
",3.0859,0.903048452405,3.426645026191638
"CCN(C)S(=O)(=O)N[C@@H](c1ccc(OC)cc1)C1CCOCC1
",1.949,0.82692825245,2.927309430431654
"CCN1CCO[C@@H](c2ncc(CNCCOC)cn2)C1
",0.6058,0.752212009358,3.062063693897004
"O=C(Nc1cccc(Cl)c1-n1cncn1)c1nc[nH]n1
",1.2911,0.764980638939,2.9863147343834804
"COc1ccc(Cl)cc1NC(=O)N1CCN(CCn2c(C(F)(F)F)nc3cccnc32)CC1
",3.9618,0.575016730809,2.480638067730625
"COc1ccc(OC)c(CCC(=O)NC2(C(N)=O)CCCCC2)c1
",1.9408,0.801668342184,2.266958865987723
"Cc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1Cc1ccccc1
",4.9562,0.405204426842,2.876970992326424
"O=C(NC1CCCC1)[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1
",3.3951,0.871392942766,2.401089697040046
"C[C@@H](Cc1ccco1)NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
",2.0009,0.698575057448,3.0726980921039466
"COC(=O)[C@H]1CCC[NH+](Cc2ccccc2N(C)C2CC[NH+](C)CC2)C1
",-0.2322,0.7356830632119999,5.09108365920024
"Cc1nnc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)s1
",2.4765200000000003,0.92382228308,2.4751673228731783
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.2462,0.8151126682619999,4.753880857564977
"N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccccc1OCc1ccccc1Cl)OCO3
",4.8658800000000015,0.605273237706,2.9394760052909863
"CC(C)CN(C(=O)c1nc[nH]n1)C(C)C
",1.3113,0.823824366084,3.2742304264962243
"CN(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Cc1n[nH]c(=O)c2ccccc12
",4.3566,0.437325137752,2.188015922997945
"C=CCc1c(C)[nH+]c2c(C)cccc2c1SC(N)=[NH2+]
",1.16514,0.386180745393,4.336906635832209
"CC(C)Cc1ncc(C[NH+]2CCCCC2)s1
",1.9104,0.854460816864,4.167328742906862
"O=C(NC1CC1)[C@H](Sc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1
",4.3515,0.602074558041,2.7292446080993447
"CC1=C(C)C[C@@H](C(=O)[O-])[C@@H](C(=O)NCCN2CCOCC2)C1
",-0.4527,0.722291883556,3.547863757794813
"N[C@H](c1ccc(C(=O)[O-])cc1Cl)C(F)(F)F
",1.2656,0.871871352131,3.375093572534107
"C/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N(C)c1ccccc1
",2.9341,0.639123729723,2.3285696600472794
"CC[C@@H]([NH2+][C@H](C)c1cc(Cl)cc(Cl)c1)c1c(C)noc1C
",4.37394,0.8478213724699999,4.128345114821339
"CSc1ccccc1NC(=O)Cc1cc(-c2cc3ccccc3o2)on1
",4.9909,0.484135183387,2.328724428734916
"Cc1nc(CC(=O)NCCCNc2ncccn2)cs1
",1.40242,0.7617494744519999,2.264333302022738
"CN(C)S(=O)(=O)N1CCN(C(=O)CCCc2ccccc2)CC1
",0.9599,0.786790436155,1.9803142922046035
"CCCCN(C(=O)[C@@H](C)N1C[C@H](C)O[C@H](C)C1)[C@@H]1CCS(=O)(=O)C1
",1.2999,0.72231286884,3.7367351768576422
"CC[C@H]1CCCCN1C(=O)Cc1c[nH]c2ccc(OC)cc12
",3.5101,0.917483119555,2.567509944589633
"O=C(Cn1c(=O)c2ccccc2n2nnc(-c3ccccc3)c12)Nc1ccccc1
",3.3499,0.496586317212,2.262226130640288
"CC(C)([NH2+]C[C@@H]1CCCO1)C(=O)[O-]
",-1.7427,0.60265760454,4.595995128620492
"NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)C1
",3.9889,0.55843786092,2.8172146460912164
"C=C(c1ccccc1)[C@@H](C(=O)[O-])S(C)(=O)=O
",-0.1371,0.755907057375,3.4009152825314266
"Cc1cc(NC(=O)Nc2ccoc2C)no1
",2.52844,0.814704708847,2.48720078304064
"CC(C)NC(=O)CCNC(=O)N1CC[C@@H](C)[C@H](O)C1
",0.3134,0.704095817463,2.995981540557171
"CN(C)c1ccc([C@H](O)CNC(=O)CC2CCCCC2)cc1
",2.8726,0.8429243411830001,2.5054966514311783
"Cc1nn2c(=O)cc(COc3ccc(Cl)cc3)nc2s1
",2.69182,0.743084193855,2.207026726565527
"CSC[C@@H](C)NC(=O)NCCCc1nc(C)no1
",1.36132,0.740550562095,3.0225277276805045
"COCc1nc(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)cs1
",2.9234,0.909971910017,3.813041963516513
"c1ccc2ncc(Cn3cc[nH+]c3-c3ccoc3)cc2c1
",3.1587,0.56866168315,3.327659005047553
"CCCOc1ccc(CCC(=O)NC2CCC3(CC2)OCCO3)cc1
",3.2099,0.8103164319130001,2.7359661089927343
"C=C(C)C[NH+]1CCC(NC(=O)NOCc2ccccc2)CC1
",1.0408,0.550699954997,3.5899211593845584
"CCn1nnnc1COc1ccc(C(=O)Nc2c(C)nsc2C)cc1
",2.59764,0.7256968478139999,2.51674527734674
"C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO
",2.3299,0.848922473388,3.655018528029257
"Cc1ccc(F)cc1[C@@H]([NH3+])Cc1nc(C(C)(C)C)cs1
",3.41382,0.90656618937,3.482941943233873
"CSCC[C@@H](C)NC(=O)Nc1ccc(Cl)nc1
",2.9981,0.8027851856229999,2.6832266085700613
"Cc1ncccc1NC(=O)C(=O)NCC[NH+]1CCC(C)CC1
",-0.24048000000000005,0.694827844833,3.5931419676085934
"Cc1csc(C(=O)N[C@@H]2CCCC[C@@H]2N2C(=O)CSC2=O)c1
",2.79292,0.914509497313,3.4038408761286227
"Cc1ccc(-c2nnn(CC(=O)N[C@H]3CCCn4c(C)nnc43)n2)cc1
",1.19974,0.7658648259209999,3.01436456038302
"O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1cn2ccccc2n1
",2.6307,0.480678108546,2.483382993543225
"Cc1ccc(-c2cc(-c3nnc(SCc4cc(C)on4)n3N)c3ccccc3n2)cc1
",4.77124,0.30403999829100004,2.446823703602396
"Cc1ccccc1/C=N\n1cnnc1
",1.46872,0.672976304685,2.5012438127090237
"O=C(CSc1cn[nH]n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
",2.3109,0.5393693881130001,2.3598688740790443
"COc1ccc(NC(=O)Cc2cccc(F)c2)cc1OC1CCCC1
",4.3369,0.813310111626,1.90877431309972
"Cc1ccccc1Cn1nc(NC(=O)c2nc3ncccn3n2)cc1C
",2.23824,0.612825486536,2.551974104848277
"CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1Cl
",3.8239,0.654067990741,1.913812181771352
"C[C@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCCC1
",0.7122,0.8470943998839999,3.8147601258705497
"C[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1cccc(Cl)c1
",4.4175,0.351674619305,2.5767347007735744
"CCOC(=O)C1(C)CC[NH+]([C@@H](C)C(=O)Nc2cccc(SC)c2)CC1
",1.9836,0.601005879473,3.9166586549220876
"Cc1ccc(NC(=O)Nc2nnc(N3CCC[C@@H](C)C3)s2)cc1
",3.72682,0.8733601587659999,2.580743543193892
"O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)ccc1F
",3.6634,0.861140230773,3.4133720879743503
"O=[N+]([O-])/C=C/c1cccc(F)c1O
",1.7787,0.565057987604,2.649010299459375
"Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c1C
",4.23534,0.782457114244,2.697195688977523
"N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccccc1Cl
",4.1330800000000005,0.675182672308,2.9972132453408555
"Cn1ncc2c1CCC[C@@H]2[NH+](C)Cc1c(Cl)nc2sccn12
",1.875,0.79795073426,4.588275863721673
"COc1ccc(CCCNC(=O)N[C@@H](C)c2ccccn2)cc1
",3.0832,0.762757816689,2.3375778089281583
"C[NH+](C)CCN(Cc1cccs1)C(=O)c1cc(-c2ccccc2)[nH]n1
",1.9251,0.68437167326,3.120207005407412
"CC(C)OC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F
",1.72768,0.6439798901229999,4.427096016436804
"CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(COC)cc1
",3.7753,0.6361834899509999,2.3059440587814546
"CCN(C(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)c1ccc(C)cc1C
",2.2088400000000004,0.747663043084,4.322765551299734
"Cc1ncc(Cl)c(C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)n1
",2.37732,0.839803313262,2.580252849896912
"COc1ccc(C[NH+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12
",2.8012,0.427532836947,4.203475556376796
"Cc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1
",4.08452,0.804477741928,2.5698389505382053
"Cc1cccc(CN(C)c2cc(CCl)ccn2)n1
",3.1602200000000003,0.78091232924,2.406418140924041
"CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@@H]2CC(=O)NCCc1ccccc1
",4.0081,0.5822270342270001,3.0284395365734715
"CC[C@@H]1N=NC2=C1CN(C(=O)CCC(=O)Nc1cc(C)ccn1)CC2
",2.8395200000000003,0.8868137737970001,3.4580210459909093
"Cc1cc(NC(=O)CN2CCN(C(=O)C3(O)CCCC3)CC2)no1
",0.37082,0.8424275303479999,2.4921993198271224
"O=C(C1CCCC1)N1CCCCCC1
",2.5792,0.6279590962089999,1.6711398727465472
"Cc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](C)N2
",2.38002,0.815008192078,3.5247230130222547
"COc1cccc2sc(NC(=O)c3c[nH]c4nccc(Cl)c34)nc12
",4.0869,0.556269341026,2.469398021381324
"COc1cc([C@H](C)[NH2+]CC2(C3CC3)CC2)ccc1F
",2.6489,0.8365580714740001,3.7890026061598507
"c1cc(C[NH+](CC2CC[NH+](C3CCCC3)CC2)C[C@H]2CCCO2)ccn1
",0.883,0.768995399315,5.158434067004495
"CCOc1c(Br)cc(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1OC
",4.2595,0.76283674733,2.91523124833706
"CC1CCN(C(=S)SCC(=O)N(C)C)CC1
",1.8246,0.711620402896,2.4805427508402818
"C[C@H](NC(=O)OCc1ccccc1)C(O)(O)C(=O)CCl
",0.7901,0.541889925903,2.9762598919518237
"COC(=O)CCN(C[C@@H]1CCCO1)c1snc(Cl)c1C#N
",2.21668,0.746826104228,3.528825961234188
"Cc1ccc(NC(=O)N2CCC3(CCCCC3)CC2)cc1S(C)(=O)=O
",3.97672,0.8331096687890001,2.756281559843254
"CC(C)(C)c1nc(CN2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)CC2)no1
",2.4475,0.840821263734,4.1864426039435605
"C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc([O-])n2C1CC1)C(=O)Nc1ccccc1C(F)(F)F
",3.6105,0.404344608292,3.5400533941116072
"Cc1nc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)sc1C
",3.75624,0.7510073678129999,2.331183928484336
"O=C(NCCOc1ccccc1)c1cn(C[C@H]2CCCO2)nn1
",1.2659,0.787346986444,2.5966779117664966
"C[NH2+]CC(=O)N1CCC[C@@H](c2cccc(C)n2)C1
",0.28922,0.855218248654,3.5799619358252994
"COc1cccc(C[NH+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1O
",0.6628,0.765777713598,4.498005687910184
"O=C1Nc2c(c(=O)oc3ccccc23)[C@H](c2cccc([N+](=O)[O-])c2)N1
",2.9257,0.420023515117,2.997451165167508
"O=C(COc1ccccc1Br)NCc1ccccn1
",2.5393,0.919036821877,1.791559992475566
"O=C(COc1ccc2ccc(=O)oc2c1)NCCc1c[nH]c2ccc(Cl)cc12
",3.6654,0.4738651470750001,2.26973062158574
"C[S@@](=O)c1ccc(NC(=O)N2CCC[C@@H](O)C2)cc1F
",1.5517,0.878473551788,3.1725883019263565
"CCCS(=O)(=O)[N-]c1ccc2c[nH]nc2c1
",2.3079,0.888757197745,4.0942038599637165
"N#CC1=C(SCc2ccccc2)NC(=O)[C@@H](C#N)C12CCCCC2
",3.87506,0.87863500691,3.63205433044412
"CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1
",3.6328,0.365128895451,2.109035678437211
"CC(C)n1ncnc1C[C@@H](O)c1ccc(Cl)cn1
",2.1835,0.924161569448,3.0663868046035816
"OC[C@H]1CCC[NH+](Cc2ccc(F)c(Br)c2)C1
",1.3754,0.875434492429,4.478640242221628
"C[C@H]1CCN(C(=O)N[C@@H](COc2ccccc2F)C(C)(C)C)C[C@H]1O
",3.0315,0.865853587796,3.417019142721242
"Cc1cnc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2F)o1
",2.61942,0.867425190853,2.513408102949469
"C[NH+](CC1CC([O-])C1)[C@@H]1CCOC2(CCCCC2)C1
",0.5219,0.825408728736,5.495137854312127
"Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)N1CCC(C)(C)C1
",-0.32956,0.7851846337780001,3.069361662390212
"Cc1ccccc1-c1cc(O)c2c(c1)CN(c1nc(-c3ccccc3)no1)CCO2
",4.81662,0.509358403447,2.496001130640288
"COc1ccc(C(=O)CCC(=O)N2C[C@@H](C)OC[C@@H]2C)cc1F
",2.4330000000000003,0.780971080986,2.9916724992889705
"C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccco2)c1
",3.9969,0.4122785958340001,2.222157301235205
"CC(=O)O[C@@H]1C=C2C=C[C@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]43CCC(=O)O3)[C@]2(C)CC1
",4.7327,0.5861529877139999,5.1465855537539245
"C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)OCc2nnc(-c3ccccc3)o2)o1
",4.2096,0.469954727185,3.1430035344601164
"CCOCC[NH2+][C@H]1CCO[C@]2(CCSC2)C1
",0.6409999999999999,0.736374817707,5.502677375224866
"COc1ccccc1NC(=O)[C@H](Sc1nc(C)cc(N)n1)C(C)C
",3.13122,0.608584993469,2.755685525259027
"CC[C@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)Oc1cccc(F)c1
",2.9035,0.450993048868,2.6817322335174065
"CC[NH+](CC)CC1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)CC1
",1.853,0.613835512983,3.2718006169662948
"CC(=O)c1cc(F)c(C)cc1N(C)Cc1ccccc1
",3.97312,0.7569063858149999,2.0028760751117183
"C[C@@H]1CCCC[C@H]1CNc1nc(Br)cs1
",4.1438,0.869335156688,3.370333568093754
"COc1ccc(-c2c(C(=O)[O-])nnn2-c2ccc3c(c2)OCCO3)cc1
",1.0776,0.7018753459929999,2.570330412540585
"CC[C@H](CCO)CNc1nc2ccc(C)cn2n1
",1.85822,0.8240974364329999,3.161726641707654
"CCc1ccc([C@@H](C)C(=O)Nc2cccc(CS(C)(=O)=O)c2)cc1
",3.5358,0.850471244313,2.419389721063224
"CC[NH2+][C@H](C)c1nnc(Cc2cccc(F)c2F)o1
",1.5829,0.903465524287,3.7754219709025114
"Cc1ccnc(NC(=O)C[NH+](C)[C@@H](C)C(=O)NC(C)C)c1
",-0.24368,0.700150569527,3.962388984109944
"O=C(NCCC[NH+]1CCc2ccccc2C1)c1noc2c1CCCC2
",1.3145,0.8162698048639999,3.91773559607729
"CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1cc2ccccc2nc1Cl
",4.7409,0.516317738447,2.3891652420639358
"Nc1nc2c(s1)[C@H](c1cccc3cnccc13)CC2
",3.3516,0.7215548957439999,3.144532234224096
"COc1c(Br)c(C(=O)NC[C@@H](C)c2ccc(F)cc2)nn1C
",2.8638,0.8741925529790001,2.882185658875347
"CCc1nnc(N2CCN(C(=O)Cc3cccc(OC)c3)CC2)c2cccn12
",2.1916,0.682085774903,2.356691305346424
"Cc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl
",4.2427199999999985,0.877769236418,2.129099570418916
"O=C(NCCC[NH+]1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
",-0.2638,0.327272448805,3.4766787618129324
"Cc1ccc(-c2ncnc(N)n2)cc1
",1.4292200000000002,0.738733118576,1.9392648164613693
"Cc1cccc(CC(=O)NC2(c3cccc(F)c3)CCOCC2)c1
",3.49872,0.91230430683,2.2977699277358368
"CCC[C@](C)(CO)NC(=O)N[C@H](C)c1cc(C)ccc1OC
",2.91492,0.718888350193,3.073904025390513
"C[C@H](NC(=O)N[C@@H]1C[C@@H]1c1ccccc1F)[C@@H](O)c1ccc(Cl)cc1
",3.7563,0.735921708257,3.3322281652572836
"C[C@@H](NC(=O)c1cc(COc2c(F)cccc2F)on1)c1ccccc1Cl
",4.6762,0.632065575899,2.7187853080610225
"CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(=O)n(C)c1
",1.7763,0.869131172493,2.2468940925004617
"O=C(CNC(=O)c1ccoc1)Nc1cc(C(F)(F)F)c[nH]c1=O
",1.3552,0.796032352125,2.5094035092375697
"Cc1occc1C(=O)Nc1nc(CC(=O)Nc2ccc(F)cc2Br)cs1
",4.37962,0.5932860268419999,2.3052992471032816
"Cc1ccc(C)c([C@H]2OCCC[C@@H]2C[NH2+]CC(C)C)c1
",2.99054,0.869857575065,4.0584845107175616
"CC(C)C(=O)N1CCN(Cn2nc(/C=C/c3ccccc3)[nH]c2=S)CC1
",2.86879,0.815118803266,2.7701282420624143
"CC(C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1
",0.0887,0.575789286225,4.404323194630576
"CSc1ncccc1C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
",1.5582,0.7955666882629999,3.514503180431654
"COc1cccc(/C(C)=C/C(=O)Oc2ccc(N(C)C(N)=O)cc2)c1
",3.219,0.50669559351,2.312682674303732
"COc1ccc(C(=O)N2CCC[C@H](Cc3nccs3)C2)cc1
",3.2466,0.855426376833,2.561013447336885
"COc1ccc(CN(C)C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
",3.3093,0.755461812797,2.097512605391408
"Cc1ccc(-n2nc(S[C@H](C)C(=O)Nc3ccccc3C)ccc2=O)cc1Cl
",4.62204,0.592136363393,2.66186268658794
"O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)NCc1cccc(Cl)c1
",2.8476,0.5783162319080001,2.147243643309814
"O=C(c1ccc([C@@H]2CCCN2C(=O)[C@@H]2C=CC=N2)s1)N1CCSCC1
",2.6098,0.8136507260250001,3.904594048296385
"O=C(NC[C@@H]1CC[NH+](Cc2cccc(O)c2)C1)c1cc2ccccc2[nH]1
",1.7083,0.570265840363,3.958444344176716
"Cc1ccnc2nc(C(=O)N(CCC[NH+](C)C)Cc3ccccc3)nn12
",0.6097199999999999,0.688400189059,3.1719642087983804
"Cc1ccsc1CNC(=O)C[NH2+]C1CC1
",0.39852,0.7645942577889999,3.619893558364357
"CC[NH2+][C@]1(C(=O)OC)CCC[C@@H](OC)C1
",0.0705,0.695165122958,4.550983561548964
"CS[C@H](C)c1cccc(NC(=O)c2cc(F)ccc2F)c1
",4.6411,0.851699951579,2.5107541184072293
"O=c1c2cc(F)ccc2nc([S-])n1CCc1c[nH]c2ccccc12
",3.1654,0.454559751869,2.672693673555236
"Cc1cc(NC(=O)C(=O)c2ccc(C(C)(C)C)cc2)n(C)n1
",2.84742,0.6948563926729999,2.218287894344515
"Cc1cc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3)CC2)ccc1F
",0.81752,0.795153231444,3.1584062046403747
"COc1ccc(CC(=O)Nc2nnc(-c3cc4cccc(OC)c4o3)o2)cc1
",3.6812,0.530457421607,2.2867784848336026
"Cc1ccccc1CNC(=O)CO/N=C(\N)c1cccc(C(F)(F)F)c1
",2.96712,0.464883313513,2.2206160279252
"Cc1ccsc1[C@H](Cc1ccccc1)NCc1cccc(N(C)C)[nH+]1
",4.01022,0.671331178499,3.698206230172925
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(C)cc(O)c2)C1
",0.8544200000000001,0.876415972765,2.9852721974244023
"Cc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)c(C)c1C
",2.24766,0.579972474475,2.7034785967348998
"Cc1nnc(Nc2ccccc2)o1
",2.12162,0.761962138576,1.999672948389392
"CCOc1ccc([C@H](CC[C@@H]2CCCCO2)[NH2+]C)c(Br)c1
",3.4314,0.794708972627,3.8053330500440086
"CCNC(=O)/C(=C/c1cccc(OC)c1)n1nnnc1C
",1.12432,0.844208798414,2.548340621735951
"C[C@H](NC(=O)N[C@H](C)c1noc(Cc2ccccc2)n1)C(=O)NC(C)(C)C
",2.3238,0.720858771314,3.1209260775205485
"CC[NH+](CCc1ccccc1)CN1C(=O)C[C@@H]1c1ccccc1
",2.065,0.781660166417,3.685336826007029
"CC[NH+](CC)C[C@H]1CCN(c2ncnc3ccc(F)cc23)C1
",1.5199,0.917729299372,3.7492945599742473
"Cc1nc([C@@H]2CN3CC[NH+]2CC3)nc([O-])c1F
",-1.74708,0.66916859688,6.014520236217908
"C[C@@H](c1nc2ccccc2s1)N1CC[NH+](Cn2nc(-c3ccccc3)[nH]c2=S)CC1
",3.13659,0.464893579633,4.07714126449671
"COC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
",3.4361,0.45392261007,2.1990265102837245
"NOCc1ccc([N+](=O)[O-])cc1Cl
",1.6385,0.602103715049,2.2733799697890458
"Fc1ccccc1[C@@H]1CN(c2cccc[nH+]2)CCO1
",2.2177,0.8286375012649999,3.7567152012570624
"C[NH+]1CCN(C(=O)Nc2ccccc2OC(F)(F)F)[C@H](c2ccccc2)C1
",2.6887,0.8565802800010001,3.7321094400328576
"CN(C)C(=O)Nc1cccc(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)c1
",4.3427,0.706689164453,2.6549711418978124
"CCOC(=O)c1cncc(-c2ccc(CO)cc2)c1
",2.4176,0.854485195282,1.8369027896783616
"COc1ccc(OC)c(CCNC(=O)c2csnn2)c1
",1.5278,0.882262224255,2.1825894796019654
"CCCCN1C(=O)[C@@H]2CCCCN2C(=O)[C@@H]1CC
",1.7884,0.770551500305,3.091801778680677
"Cc1cccc(CNc2ccc(C)c(Cl)c2)c1
",4.56894,0.798634526023,1.591347351071324
"O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC[C@@H](CCO)C1
",2.2188,0.8478127272930001,2.7074866569379417
"CNC(=O)NC(=O)Nc1cc(C)ccc1Cl
",2.10932,0.7075968009720001,1.9241334485147004
"CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)cc1
",3.93694,0.5700310865070001,2.3276617206737806
"CCC[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H]2CC[NH2+][C@@H]2C)C1
",-1.2731,0.728682699751,5.009249759919447
"Cc1ccc([C@H](C)[NH2+]CCCN2C(=O)COc3ccccc32)o1
",2.02812,0.8338756955750001,3.6159533334036817
"CSCC[C@H](C)NC(=O)c1ccc(OC(C)(C)C)cc1
",3.7353,0.8437444217769999,2.4706675842595143
"CC(C)C[NH+]1CCN(C(=O)N[C@H](C)c2cccc(-n3cccn3)c2)CC1
",1.4994,0.861294632429,3.8768573005077593
"[N-]=[N+]=NC[C@H]1C[NH+]=C(N)N1c1cccc(F)c1
",-0.2801,0.4430052778850001,4.278064845067608
"C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N1CCC[C@H](C(=O)[O-])C1
",0.3506,0.583846182619,3.2319977740142463
"Cc1[nH+]ccn1CCNC(=O)c1ccccc1C(F)(F)F
",2.0594200000000003,0.926715475667,3.125472267647023
"CC(=O)N1CCc2cc(C(=O)N3CCO[C@H](c4cc(F)c(Cl)cc4Cl)C3)ccc21
",4.2552,0.633696096821,2.9614961975687883
"C[C@H]1CCC[C@](C#N)(NC(=O)[C@@H]2CCC(=O)O2)C1
",1.2806799999999998,0.7572580140459999,3.843513260138324
"CC[NH+](CC)[C@@H](C)CNC(=O)N(C)Cc1ccc(F)cc1
",1.2803,0.790270227693,3.6011078249547666
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccccc1-n1cccn1
",1.1905,0.897374824968,4.434941565549575
"CC(=O)Nc1cccc(F)c1
",1.7841,0.658950978623,1.3768603362972307
"N#CC[C@@H](O)c1cn2ccccc2n1
",1.28138,0.778765627254,3.269049425842266
"CC(C)C1C[NH+](C[C@H]([NH3+])[C@H](C)O)C1
",-1.8516,0.506009402655,5.780786662138149
"Cc1c(C(=O)NCc2cccc(Cl)c2)sc2ncnc(NC[C@@H]3CCCO3)c12
",4.17402,0.6055583603270001,2.8308319831033883
"O=C(OCCCc1nc2ccccc2s1)C1CCN(c2nc3ccccc3o2)CC1
",4.8299,0.313741352952,2.4271487086241024
"Cc1nc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)cs1
",4.465319999999998,0.8279319849719999,3.1124934130412294
"COc1ccc([C@@H](C)[NH+](C)CCC(=O)Nc2ccccc2Cl)cc1
",2.9531,0.800755802867,3.416254196862477
"N#Cc1c(OCC(N)=O)nc(-c2ccco2)c2c1CCC2
",1.56608,0.925310627131,2.666194389662939
"O=C([C@H]1CC12CCC2)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
",3.1452,0.8193772726540001,3.6779767244197874
"CCC(CC)(NC(=O)NC1CCC(C)(C)CC1)C(=O)[O-]
",1.5631,0.810482343842,3.174895476088099
"CCCn1c(C)nnc1S[C@@H](C)C(=O)Nc1c(C)cc(C)cc1Cl
",4.38606,0.7374929198479999,2.738361437039554
"CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2
",1.402,0.809753479137,3.949657255873839
"CSc1ccc2nc(NC(=O)CCSc3ccc(C)cc3)sc2c1
",5.44752,0.565215691755,2.1948027036555704
"CC(C)(C)C(=O)N1CCCn2nc(-c3ccncc3)cc2C1
",2.7235,0.8091831382979999,2.5548412231917195
"C[C@@H](CCCO)NC(=O)c1ccc(C(N)=O)cc1
",0.6763,0.7050061128389999,2.2253577433790905
"O=C(CCN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)NCc1ccccc1
",2.2106,0.833476907843,2.9550058987602306
"CC1CCN(/C(N)=[NH+]/C2CC2)CC1
",-0.7240000000000001,0.433375857222,3.639843596162672
"CCc1cnc(NC(=O)N[C@H](CC)c2cccc([N+](=O)[O-])c2)s1
",3.8865,0.598278001669,2.799572170816269
"C[C@H](Sc1nc2ccccc2c(=O)n1C)c1ccc(OC(F)F)cc1
",4.3882,0.47761293655,2.618718043359737
"CC[C@@H](C)Oc1cccc(C(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)c1
",2.0867,0.789301246009,3.3430608629846743
"CCOc1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
",3.6432,0.641916220858,2.0101043314202105
"CN(C)C(=O)CNC(=O)Nc1ccc(F)cc1Cl
",1.6888,0.887396593159,1.9416202336842208
"O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCc2cc(F)ccc21
",3.8008,0.772261045527,2.2759292834633453
"C#CCn1cc(C[NH+](C)Cc2c(C(C)C)nn(C)c2Cl)cn1
",1.2415,0.8232728651819999,4.458861043490731
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CC1CCCC1
",4.02784,0.802372197079,2.150030315302235
"Cc1nn(C)c(C)c1CC(=O)O[C@H](C)c1ccc(Cl)s1
",3.5987400000000003,0.789907186372,3.0001111740031035
"Cc1c(-c2ccccc2)nn(C)c1N
",1.97772,0.7454000014669999,1.960171709952492
"CCS[C@@H]1CC[C@@H](N(C)C(=O)c2cc(C)n(-c3ccc(OC)cc3)n2)C1
",3.93552,0.7435598220909999,3.3295324701819293
"C[C@@H](OC(=O)[C@@H](C)N1CCc2ccccc2C1)c1nccs1
",3.1941,0.800507253402,3.201106632952444
"Cc1n[nH]c(C)c1CCC(=O)NCC[NH+]1CCC[C@@H](C)C1
",0.39014,0.7259185716859999,4.434164575467738
"COC(=O)c1ccc(NC(=O)[C@@H]2c3cc(F)ccc3CCN2C(=O)OC)cc1
",2.9166,0.8131750959880001,2.672792272386756
"CCc1nn(C)cc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1
",1.97524,0.7700749786,2.8524558809130944
"O=C(CCOc1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",2.7348,0.784403873427,2.031080192607252
"C[C@@H]1CC(C(=O)N2CCS[C@H]3COCC[C@@H]32)C[C@@H](C)O1
",1.9229,0.745776907809,4.225037825686654
"Cc1cncc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)c1
",3.91342,0.817406647404,2.6694648875212064
"Cc1sc2nc(CS[C@H](C)C(=O)N(Cc3ccccn3)c3ccc(F)cc3)[nH]c(=O)c2c1C
",4.99064,0.384663292332,3.119371411602838
"COC(=O)c1cc(NC(=O)CCc2nnc(-c3ccoc3C)o2)ccc1C
",3.3043400000000003,0.652574230967,2.3211551116355924
"Cc1ccc(Oc2ccc(NC(=O)C(=O)NCc3ccnn3C)cn2)cc1C
",2.47914,0.663305511077,2.3868266293754186
"O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1
",4.3809,0.430612939231,3.2683754832904803
"CN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)[C@@H]1CCS(=O)(=O)C1
",3.0959,0.448696748753,3.035850230966636
"Cc1cc(-n2cncn2)ccc1C(=O)Nc1ncnc2oc(C)c(C)c12
",2.98106,0.604883056685,2.6362471609813323
"CCOc1ccccc1[C@H]1c2cc3c(cc2O[C@@](C)(O)[C@H]1C)OCO3
",3.6829,0.896777466829,3.5982227084595646
"CCC(=O)Nc1cccc(-n2cnnc2)c1
",1.6158,0.8549137690690001,2.153333425181108
"Cc1nn(C)c2c(N3CCOCC3)nc(C3CC3)nc12
",1.38572,0.836033300226,2.5948817872942715
"C[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
",0.5233,0.5436917784449999,2.862189651261737
"CCOc1cc(C(N)=O)ccc1OCc1ccccc1Cl
",3.4166,0.871162313832,1.7200144157385573
"C#CCOC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.4169,0.622718041557,2.214290672796361
"Cc1cc([C@@H](C[NH3+])NC[C@@]2(C)CCCO2)c(C)s1
",1.80664,0.862226613807,4.389903624834525
"CCOC(=O)[C@@H]1Oc2ccc(F)cc2Sc2ccccc21
",3.9735,0.759138721754,2.952412845197681
"CN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
",3.7626,0.835089564702,1.8247737202328924
"CCCC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C
",2.9082,0.480081668826,2.8781667505349144
"C[C@@H](CS(C)(=O)=O)N(C)Cc1csc(-c2ccc(C(N)=O)cc2)n1
",1.7739,0.81079417553,2.8832220287555312
"Cc1ccsc1C(=O)OCC(=O)NCc1ccc(F)c(Cl)c1
",3.32222,0.833483652823,2.039295866644512
"C=CCc1ccc(OCc2nc3cc(C)ccc3[nH]2)cc1
",4.17882,0.683115500287,2.1499979709996357
"CC[NH+](C)C[C@@H]1CCN(Cc2cc(O)ccc2Br)C1
",1.5112,0.865853511407,4.032007836126198
"COc1ccc(NC(=S)NNC(=O)[C@@H]2CC=CCC2)cc1F
",2.5082,0.4525845981710001,2.7907743189249743
"Cc1c(C(=O)[O-])nnn1-c1ccc(Cl)cc1[N+](=O)[O-]
",0.5008199999999999,0.609641702036,2.7554525634340195
"Cc1nn(-c2ccc(Cl)cc2)c(C)c1CCC[NH3+]
",2.31704,0.906394015619,2.649861272145761
"O=C1CC[C@@H](Oc2ccc3c(c2)OCC3=O)C1
",1.7621,0.7850175187430001,3.024832447108423
"C[C@@H]1C[C@H](NC(=O)[C@@H](C)[NH+]2CCCCCC2)CC[NH+]1Cc1ccccc1
",0.586,0.720623622764,5.2682876493135335
"O=C(Oc1ccc(-n2cnnn2)cc1)c1ccsc1
",1.943,0.541119288993,2.2584901523157264
"CCn1cc(CC(=O)N2CC[S@@](=O)C(C)(C)C2)c2ccccc21
",2.5732,0.864830366666,3.3669269785085767
"CCC(CC)N(CCOC)C(=O)[C@H]1CC[NH2+][C@@H]1C
",0.6218,0.740089031887,4.408660868162624
"CCOC(=O)[C@@H](C)N(C)Cc1ccc(F)c(OC)c1
",2.2177,0.7442610723849999,2.4955284850321124
"CC(C)N1CCC[C@@]2(CCN(C(=O)c3cc(-c4ccccn4)n[nH]3)C2)C1=O
",2.3348,0.903713729732,3.6427327030773378
"Cn1cnnc1C1CC[NH+](Cc2cc3cc(F)ccc3o2)CC1
",1.6629,0.8062172140639999,3.7838878785995504
"C[C@H]([NH2+][C@H](C)CCCO)c1cnccn1
",0.262,0.7247416480709999,4.360375735228944
"C[NH2+]Cc1ccc(OCc2cccc3cccnc23)cn1
",1.902,0.781113472039,2.870319302814304
"O=C(CC[NH+]1CCN(c2cnccn2)CC1)Nc1ccccc1-c1ccccc1
",1.8773,0.681198695404,3.09133862456237
"Cc1nnc2ccc(C(=O)NC[C@@H]3CC(=O)N(Cc4ccccc4)C3)cn12
",1.81622,0.755014455926,2.816174594887558
"Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccc(Cn4ccnc4)c3)[C@H]2c2cccs2)cc1
",5.03422,0.424101706214,3.2022440327022688
"Cc1ccc(C[NH2+]Cc2cc(F)ccc2F)cc1F
",2.67592,0.8723858145119999,3.0007429928713965
"Nc1c(-c2ccccn2)nsc1C(=O)NCCc1ccccc1
",2.7598,0.7518027228219999,2.2232258808957632
"CCOC(=O)c1nnsc1Nc1ccccc1N
",2.0406,0.651478915094,2.3928380504263043
"CC(C)(C)[C@H]1CCc2c(C(=O)N/N=C/c3ccoc3)csc2C1
",4.256,0.647884037456,3.26606367229556
"Cc1nn(C)cc1CN(C)C(=O)[C@@]1(C)Oc2ccc(Cl)cc2NC1=O
",2.13012,0.8516558941750001,3.1947509134308434
"Cc1cccc2c(CCC(=O)N(C)C[C@@H](O)C3CC3)c[nH]c12
",2.63822,0.8585138109489999,2.9862985592536564
"Cn1c(-c2ccc(Cl)c(Cl)c2)cnc1N
",2.9761,0.826603417504,2.3041522557645173
"Cc1cc(NC(=O)CCSCc2c(C)nn(C)c2Cl)no1
",2.94034,0.8177584096989999,2.5840494559759364
"O=C(NC[C@](O)(c1ccco1)C1CC1)C1CCC1
",1.7935,0.841930059071,3.1780061892189657
"CC[C@](C)(NC(=O)C1CC[NH+](Cc2csc(C)n2)CC1)c1ccccc1
",2.68802,0.815479797761,4.031299920050378
"COc1c(C)cnc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1C
",2.29456,0.7073579177689999,2.405430929278048
"CC1=c2ccccc2=[NH+][C@@H]1CN(C)C[C@@H]1C=N[C@H](S(C)(=O)=O)N1C[C@@H]1CCCO1
",-1.8664,0.5955396055100001,5.222846465986484
"C#CCOc1ccccc1/C=N/NC(=O)[C@@H](OC)c1ccccc1
",2.5364,0.48318428114,2.743470991966234
"O=C([O-])c1cccn1Cc1ccc(F)c(Br)c1
",1.8015,0.8730333984190001,2.658020427994403
"O=C(NCCC1=c2ccccc2=[NH+]C1)c1ccc2c(c1)[C@H](c1ccccc1)ON2
",0.8177,0.620142900354,3.855496257199081
"COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C
",5.13622,0.339564021904,3.014123427414978
"NC(=O)NC[C@H]1CCCC[NH+]1Cc1ccn(Cc2ccccc2)c1
",1.1421,0.7412502649420001,4.179771684151309
"O=C(Nc1ccccc1C(F)(F)F)c1cc(F)c(F)cc1Cl
",4.8893,0.587704482094,1.9294688591424285
"CC[NH+](CC)C(C)(C)[C@@H](O)c1cc(F)ccc1F
",1.7015,0.831891418192,3.970329953539752
"COC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2C1=O
",3.53162,0.778794417105,2.585522379950726
"CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)Cc1nc2nc(C)cc(C)n2n1
",3.07176,0.665349911584,3.0481293404496874
"CC(C)(C)[C@]1(C(F)(F)C(F)(F)F)CCC[NH2+]1
",2.3261,0.6846702994580001,4.690081546267691
"CC[C@H](NC(=O)CCc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1F
",4.0731,0.583014563802,2.5742198589354657
"Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)O[C@@H](C)c3nnc(C)o3)cc2)c1
",3.68056,0.430122538817,2.8525614539790465
"CC(C)(C)C(=O)N1CCCN(C(=O)Nc2c(F)cccc2F)CC1
",3.0771,0.844485255945,2.1626607329841008
"COc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)OCC(F)(F)F)cc1
",3.5456,0.797590493991,2.839325481841996
"O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1
",2.3104,0.690968848934,2.024341143248336
"CCC(CC)[C@H]1CCCCC[C@@H]1[NH2+]C
",2.5647,0.667237334682,4.424553802286227
"CCc1cn[nH]c1[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1
",3.5989,0.751921715082,3.2622977383980016
"Cc1cc(CS(=O)(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)no1
",-0.90298,0.735285219135,4.31569553289967
"O=C(NCc1ccco1)N1CCC(Oc2ccccc2C(=O)N2CCCC2)CC1
",3.2686,0.826358192948,2.2378307133764292
"O=C(NC[C@H](O)c1ccco1)[C@@H]1C[C@@H]1c1ccccc1F
",2.372,0.8886049851729999,3.2027951468862703
"Cc1ccc(-c2n[nH]cc2C=O)s1
",2.25912,0.743264974537,3.1443931803622562
"Cc1ncccc1NC(=O)c1cc(Cl)ccc1-n1cnnn1
",2.27142,0.8028105165989999,2.2658859945493948
"C/C=C(/C)C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1
",1.5794,0.8394716762960001,3.5165330103525934
"CCC[NH2+][C@H](c1ccn(Cc2noc(C)n2)c1)C(C)C
",1.89832,0.845704627109,4.305994141036071
"COc1ccc(NC(=O)C[NH3+])cc1
",-0.1244,0.703443939051,2.282674365393442
"O=C(NCCCc1ccccc1)c1cnc([C@@H]2CCCO2)s1
",3.3572,0.8158525279009999,2.7251267831357016
"C[NH2+][C@H](c1ccc(-c2ccccc2)cc1)[C@@H]1CSCCO1
",2.7199,0.934794917719,3.7388621319298654
"Fc1ccc(C(F)(F)F)cc1C[NH+]1CCC(OC[C@H]2CCCO2)CC1
",2.5874,0.812002633815,4.0147924436073765
"COc1ccc(/C=[NH+]/C[C@H]2COc3ccccc3O2)cc1OC
",1.0433,0.849625162515,3.348571202102148
"CCC[C@@H](C)N1C[C@@H](C(=O)NCc2ccccc2)CC1=O
",2.3399,0.874193168363,2.6820065572148053
"O=C(CCn1cnc2ccsc2c1=O)N1CCN(c2cccc[nH+]2)CC1
",1.011,0.6967841356159999,3.265797505657993
"O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(F)cc1[N+](=O)[O-]
",4.2897,0.253272572851,2.275397060245755
"C[C@H](NC(=O)N[C@H](C)C(C)(C)C)c1cccc(-n2cccn2)c1
",3.6671,0.8800658204899999,3.0695538179702897
"CC(C)(C)OC(=O)NC[C@@H]1CCCN1Cc1cc(O)ccc1[N+](=O)[O-]
",2.7895,0.620357893496,2.8594601894489418
"COc1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.1832,0.883559320467,1.5453608503364933
"CC[C@@H](CNC(=O)c1ccc(=O)n(C)c1)Oc1cccc(F)c1
",2.1118,0.8907302478560001,2.700929141970116
"CCCNC(=O)[C@@H]1CCCN(C(=O)Nc2cncc3ccccc23)C1
",3.0049,0.888937300001,2.595840845557541
"CCC(CC)[C@H]1CCN(C(=O)C(=O)Nc2cc(C(=O)N(C)C)ccc2F)C1
",2.7507,0.7981335624699999,3.04804315288383
"COCc1cccc(C(=O)NCc2nc(-c3cccs3)no2)c1
",2.8745,0.7464230474169999,2.142114285028944
"NC(=O)[C@@]1([NH3+])CCC[C@@H](Sc2ccc(C(F)(F)F)cn2)C1
",1.6011,0.8949195260700001,4.146359689720123
"Cc1nc(-c2cccs2)sc1C(=O)N1CCNC(=O)C1
",1.75202,0.926127860626,2.4677036496424485
"CN1CCN(C(=O)Nc2ccc[nH+]c2N2CCCC2)[C@@H](c2ccccc2)C1
",2.6215,0.905720823099,3.513275770829435
"O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)cc1
",3.9788,0.609643879263,1.772783343004679
"Cc1cc(-c2ccccc2)nc2c1C1=NC=NC(=O)[C@H]1O2
",2.17562,0.804685694632,3.573006464365399
"[NH3+]Cc1cnn(Cc2ccccc2)c1C(F)(F)F
",1.6921,0.899224067339,2.7973283490688376
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2ccc4ncsc4c2)C3)cc1
",4.73712,0.401095481713,2.77836693268101
"CC[NH2+][C@H](Cc1ccc(C)cc1)[C@H]1CCOC2(CCC2)C1
",2.83872,0.879362563768,4.441319197886446
"COc1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)cn1
",2.4284,0.8503520632699999,1.993592209645774
"C[NH2+]Cc1cc(F)c(N2C[C@@H](C)[C@H](C)C2)c(F)c1
",1.7502,0.8785573489630001,4.183850193123378
"CC[C@H]1CCCCN1C(=O)c1ccc(C)cc1C
",3.70814,0.755780236662,2.2973824969112737
"O=C(CSc1ncc2ccccn12)Nc1ccc(F)cc1
",3.2042,0.741436615693,2.0725321450223326
"O=C(Cc1ccc(F)c(F)c1)NC1(C(=O)[O-])CCCC1
",0.6862,0.898463977271,2.6483485226641648
"CC(=O)N(C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",2.4229,0.840343090765,1.9077555156711568
"O=c1cc(O)[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2sccn12
",-2.0344,0.504838123662,4.572084053143408
"C[C@H](O)C[C@H]1CCCN1S(=O)(=O)c1cccnc1
",1.0056,0.8984451320119999,3.056399932526832
"[NH3+]C[C@@H]1CCN(c2ccc(Oc3ccccc3)cc2)C1
",2.5471,0.924549018463,2.7402347724385674
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C2CC2)c1
",2.5587,0.817061981679,2.6167349026823867
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](OC)C1
",1.8866,0.866811214423,3.8724255560317142
"COc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)cc(Br)c1O
",3.65422,0.530117304125,2.2175796642702887
"CCC(CC)NC(=O)N1CC[C@@H](c2ccc(OC)cc2)C1
",3.3827,0.885344287153,2.472721137244619
"CN(CCC(N)=[NH2+])Cc1ccccc1
",-0.3752,0.511724682512,2.5582865028519013
"CCNC(=O)N1CC[C@H]([NH2+][C@@H](C)c2cccc(OCc3ccccc3)c2)C1
",2.6938,0.7860040546070001,3.538601545296016
"Cc1[nH]c2nc(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)nn2c(=O)c1C
",4.18824,0.493789727543,2.7887388679030245
"O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(Br)cc1
",3.4021,0.764046265887,1.9090707390762385
"O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)N3CCc4ccccc43)cc21
",3.4996,0.707785844514,2.4882872978704107
"O=C(NCCCCn1cc[nH+]c1)N[C@@H]1CCC[C@H]1CO
",0.5426,0.650264711581,4.1916709544462485
"S=C(Nc1ccccc1Cl)N1CCCC[C@H]1c1cccnc1
",4.659,0.774191478731,2.5370358031061158
"O=C(N/N=C/c1cc2ccccc2cc1O)C(F)(F)C(F)(F)C(F)(F)F
",3.8284,0.464873518872,2.636296379095768
"CC(=O)c1cccc(SCc2ccc([N+](=O)[O-])c(F)c2)c1
",4.2288,0.344458486597,2.1077537000077657
"Cc1nn(Cc2noc(C(=O)NC[C@H]3CCCO3)n2)c(C)c1Br
",1.60254,0.8491026032969999,3.083177281763016
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)NCc1ccc(S(C)(=O)=O)cc1
",3.4942,0.7581186963940001,2.9353254818419945
"O=C1NCCN1c1nc(CC(=O)N2CC[C@H]3CCCC[C@H]32)cs1
",2.0063,0.924054133214,3.358780454020806
"FC(F)Oc1ccc(NCc2cccnc2Cl)c(OC(F)F)c1
",4.5499,0.561614889814,2.429502994127679
"COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)Nc2ccc3c(c2)CCO3)c1
",3.3165,0.76862689751,2.8901284683729376
"CCCOC(=O)[C@@H](N)c1ccccc1
",1.6396,0.7456871943250001,2.263429810457652
"CC(=O)N1CCN(C(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)CC1
",0.6935,0.749824295756,2.486304887022426
"COCCn1cc(C(=O)NC[C@@H](C)c2ccccc2)ccc1=O
",2.0282,0.8545571803479999,2.482571601289642
"C[C@H](c1ccco1)[NH+](C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
",0.7198,0.797994640376,3.846239863112897
"CCCC(=O)N1CCCC[C@H]1C(=O)Nc1nc2ccc(OC)cc2s1
",3.4246,0.8674260382510001,2.5548344804437804
"C[C@H]1CCCC[NH+]1Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)cc1
",2.7977,0.771317099574,4.019076461049057
"C[C@H]1C[C@H]1C(=O)N1CCN(CC(=O)NC(=O)Nc2ccccc2)CC1
",1.1349,0.8690107464769999,2.685820226228042
"Cc1nn(CC(=O)c2cccn2C)c(C)c1[N+](=O)[O-]
",1.62954,0.480081295148,2.5313837851534764
"C[S@](=O)c1ccc(CNc2cc(C#N)nc3ccccc23)cc1
",3.4559800000000003,0.7819518765060001,2.8956197669701167
"Cn1c(C(=O)Nc2cnc(-c3ccccc3)s2)cccc1=O
",2.7611,0.804202097805,2.3821123681757683
"Cc1nc(CCNC(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)sc1C
",3.03904,0.764314710431,2.8571133419695585
"O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1
",5.3944,0.373962239246,2.10783216355831
"CCC/C=N/Nc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1
",4.6016,0.418221530704,2.7207274665860157
"Cc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)o1
",3.49412,0.362544031887,2.527496984512295
"Cc1ccc(N2CCN(CC(=O)NCCCO)C2=O)cc1
",0.7356199999999999,0.7721079485969999,2.08559511978028
"C[C@@H]1CCCCC[C@@H]1NC/C(Cl)=C/Cl
",3.8638,0.7099150897069999,3.5238437431146306
"O=C(c1cc(Cl)ccc1O)N1CCCC[C@@H]1c1ncc[nH]1
",3.1361,0.883272696674,2.8051105375053744
"C[C@H]1CCN(C(=O)COC(=O)c2ccc(C(N)=O)cc2)c2ccccc2S1
",2.8598,0.8128252993809999,2.6601632432836957
"Cn1cccc1[C@H](CNC(=O)C(=O)NCc1ccco1)[NH+]1CCCCCC1
",0.5507,0.659762667648,4.016403588970397
"Cc1nn(C)cc1-c1cncn1Cc1ccc2c(c1)CCCO2
",2.96532,0.7398470503319999,2.68139717825512
"C[C@@H](NC(=O)C(=O)NC[C@H](O)c1ccc(N(C)C)cc1)c1ccccc1
",1.7796,0.695124368116,2.7570031498447314
"Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1C
",3.5616,0.551023061813,2.567235003279995
"CC(C)NC(=O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)c1
",0.7854,0.852149700404,3.1999487738340964
"C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc(C)[nH]c1=O
",2.52032,0.832535302968,2.2797676575892183
"Nc1cn[nH]c1NC(=O)Cc1cccc(Br)c1
",1.9356,0.8133904440749999,2.4627204279944035
"CCCNc1ncc(C[NH+]2C[C@H](C)C[C@@H](C)C2)s1
",2.0258,0.85962411854,4.669593271893348
"C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1
",2.4451,0.8514121277689999,2.4745253364536843
"C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cc(Br)cn1
",4.1521,0.856435824929,2.559578641662812
"Cc1c([C@@H](C)[NH2+][C@H]2COc3ccccc32)cccc1[N+](=O)[O-]
",2.66132,0.6941531772,3.871711347592642
"Nc1nc(SCCS(=O)(=O)Oc2ccccc2)nc2sc3c(c12)CCCC3
",3.6532,0.358828202754,2.624935429293643
"Cc1ccc(-n2nnc(C(=O)O[C@@H](C)c3nccs3)c2C)cc1
",3.25864,0.676335415477,2.8975408320588727
"COC(=O)[C@H]1CC(=O)OC12CCCCC2
",1.4254,0.623141996292,3.568419480422853
"O[C@@H]1c2cc(Br)ccc2-c2c(F)cc(Br)cc21
",4.4128,0.7081919791869999,2.9861716167533667
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)N1CCO[C@H](c2ccsc2)C1
",2.0843,0.8949128609620001,3.697580247038229
"CCC[C@@H]([NH2+]C[C@H]1Cc2ccccc2S1)C(=O)[O-]
",0.1854,0.818583170462,4.583977887277962
"CC[C@@H](C)C[C@H](C)NC(=O)c1cc(=O)c2ccccc2o1
",3.3475,0.90005102251,2.865361113704488
"CC(C)(C)N(CCC(=O)[O-])C(=O)N1CC[NH+]2CCC[C@H]2C1
",-1.2902,0.744133725855,5.296421228181663
"CC(C)n1c[nH+]cc1[C@@H](O)c1ccc(F)cc1F
",2.2430000000000003,0.8969994154950001,3.9896798783869407
"O=C1CSc2nnc(-c3ccc(Cl)cc3)n21
",2.3444,0.781472135627,2.37715349207074
"C[C@]1(NC(=O)c2nn(-c3ccccc3)cc2[O-])CCS(=O)(=O)C1
",0.2529,0.887317736148,3.4595555842778074
"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCC(O)CC1)c1ccc2c(c1)CCCC2
",1.1707,0.785437967096,4.094442550343939
"C[C@@H]1CC[C@H](NC(=O)N2CCC[C@H](CCO)C2)[C@H](C)C1
",2.6151,0.833289468793,3.4594808563402104
"COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(C(C)(C)C)no1
",3.2008,0.795774383503,2.2503019149096737
"Cn1c(N)[n+](CC(=O)c2cccs2)c2ccccc21
",1.9924,0.5884259476579999,2.7540079178834915
"CC[C@H](Oc1ccccc1)C(=O)NNC(=O)c1ccc(OC)cc1
",2.3138,0.799148847258,2.2573265988912787
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1c1ccc(F)cc1C(N)=O
",-1.4007,0.745728225419,4.989941058213913
"C[C@H](C[NH+]1CCCCC1)[NH2+]C[C@@H]1CSc2ccccc21
",0.8966,0.838982398794,5.271726711313578
"CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1cccs1
",2.9246,0.737125971062,2.9742958226826133
"CC(C)(C)OC(=O)N1CC(=CC(=O)NCCc2c[nH]c3cc(F)ccc23)C1
",3.1428,0.797841681304,2.6406820948941565
"C[C@@H](CCO)[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1
",1.3595,0.771020143636,4.089381310199294
"O=C(N[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1CO)c1ncn(-c2ccccc2)n1
",0.463,0.581019548233,4.221446990961754
"CCOC(=O)N1CCC(NC(=O)[C@H](C)[NH+](C)Cc2ccccc2F)CC1
",0.966,0.79996765382,3.6611723806139618
"O=C(OCc1cc(-c2ccccc2)on1)c1ccc(F)cc1
",3.8377,0.66505405621,1.829252443725219
"CCc1ccc(Cl)c(CC)c1NC(=O)C[C@@H]1CCS(=O)(=O)C1
",3.2281,0.8783822676690001,2.860839505029192
"CC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",3.3671,0.7583594802439999,2.6950704232743288
"N#CC1=C(N)NC([S-])=C(C(N)=O)[C@H]1c1ccccc1
",0.31108,0.686929657746,3.5524463931421
"CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CCCCCCC1
",3.3031,0.844971000241,2.3211601575835417
"COCC[C@](C)(O)[C@]1(C[NH3+])CCc2ccccc21
",0.9,0.827889902934,4.168683624834523
"CC[C@]1(C)C[NH2+][C@@H](C(C)(C)C)CN1Cc1cccc(O)c1
",2.3546,0.898113342418,4.214766977169516
"Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)c2C)no1
",4.26326,0.300797885346,3.0603606328713484
"CCc1cc(NC(=O)N[C@@H]2CCCCC[C@@H]2C(=O)OC)n(C)n1
",2.2259,0.6590465564010001,3.1914905968164438
"C[C@@H](CS(C)(=O)=O)C(=O)Nc1nc(-c2ccccc2F)cs1
",2.5684,0.903920423721,2.6791456588753477
"CCC[C@H](CS)COc1ccc2c(C)cc(=O)oc2c1
",3.82632,0.629352526209,2.9043850751020064
"Cc1csc(C/C(N)=N/OCc2ccccc2)n1
",2.48302,0.510316400034,2.349646195222684
"CCC[NH2+][C@H]1CC[NH+](C(CC)CC)[C@H](C)[C@@H]1C
",0.8302,0.699426416698,6.201781571121867
"CC(C)(C)N1C[C@H](C(=O)Nc2cc(F)cc(F)c2)CC1=O
",2.5503,0.90975894473,2.7305730649779014
"CCC([NH3+])(CC)C(=O)N(C)Cc1cscn1
",0.9022,0.846342273503,3.6115996381390296
"Cc1ccccc1OCc1n[nH]c(SCC(=O)N2CCC(c3ccccc3)=N2)n1
",3.4208199999999995,0.594532501439,2.6473689939194163
"CNC(=O)c1cc(NC(=O)CCOc2cc(C)cc(C)c2)ccc1Cl
",3.72404,0.801063764895,1.9680177913605887
"C#CCOc1ccc2ccccc2c1CN1CCN[C@H](C(=O)N(C)C)C1
",1.7138,0.839894694096,3.07949285144331
"CCOC(=O)N1CCN(C(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)CC1
",1.5319,0.733344125324,2.7252637520921006
"Cc1csc([C@H](NC(=O)N2CC[C@H]2c2ccc(Cl)cc2)C2CC2)n1
",4.7126199999999985,0.818485587982,3.2176918716109086
"C/C(Cl)=C/Cn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
",3.16662,0.669373784365,2.6222102586944303
"CCN(CC(C)(C)C[NH3+])[C@H]1CCc2ccc(OC)cc21
",2.2725,0.868030677207,3.5516929921849223
"Cc1cccc(OCc2nnc(SCC(N)=O)n2-c2cccc(C)c2C)c1
",3.34896,0.621960422895,2.2169719132550263
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1[NH2+]C1CCN(c2nccs2)CC1
",2.515,0.8652975145980001,4.7447082816764565
"CCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nc2sc3c(c2c1=O)CCC3
",5.2781,0.247118439675,3.10186031926347
"COc1ccc([C@H]2[C@@H]3C(=Nc4ncnn42)c2cc(C)ccc2O[C@@H]3c2cccs2)cc1OC
",5.13892,0.407023587124,3.7210438218522217
"C[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)CC1CCCCC1
",2.44338,0.811518809205,2.5834829337329057
"c1ccc(-c2cc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)no2)cc1
",5.1329,0.368129531775,2.9164396104777204
"O=C(NCc1ccc(F)c(Cl)c1)NC[C@@H]1CCCN(c2ncccn2)C1
",2.9849,0.8315551823280001,2.6884593296137886
"C[C@@H](C(=O)[O-])[C@@H](C)Sc1nncn1C
",-0.3183,0.665170378408,4.113856377050341
"CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
",-0.6654,0.6584236012420001,4.049434190047039
"C[C@@H]1CN(C(=O)c2csc(-c3ccsc3)n2)C(C)(C)CO1
",3.5111,0.8301466768979999,3.379564422772649
"Cc1cc(C)cc(C(=O)N2CCCN(c3nc(C)ns3)CC2)c1
",2.81586,0.843869186656,2.3176372877667344
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)C#Cc1ccccc1
",1.4575,0.8234019667300001,2.9935575326955863
"O=C(CCC(=O)N1CCOCC1)O[C@@H](C1CCCCC1)C(F)(F)F
",2.6798,0.71193708278,3.0212541297888262
"Cc1nn(C)cc1-c1cc(C(F)F)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
",5.32952,0.450219283189,2.779060883059687
"CCCn1cc[nH+]c1C[C@]1([NH3+])CC[C@@H](CC)C1
",1.4455,0.813709706505,5.3014017806831655
"C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1
",5.8899,0.391446863769,2.471909962836442
"CN(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1
",0.8203,0.667753142844,3.8349009608293088
"C[C@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)C1
",3.6627,0.812109960196,2.894396012866073
"CCOc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O
",2.483,0.413183556166,2.7736269644534524
"CSc1nn(CN(C)C[C@H](C)c2ccccc2)c(=S)s1
",4.08899,0.566738930935,3.139557053123984
"Cc1ccc([C@H]2C[C@@H]2[NH3+])s1
",1.15432,0.636263958031,4.279293668082225
"COC(=O)CNC(=O)Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1
",0.6624,0.681709015291,2.187355249196152
"CC[C@H](Cc1ccccc1)[NH2+][C@@H]1CCN(c2cc(C)nn2C)C1=O
",1.41852,0.881294468547,4.097156803737605
"O=C(Nc1ccc2c(c1)COC2)N[C@@H]1CCN(c2cccc[nH+]2)C1
",1.9313,0.911260700283,3.731586795819453
"CCC[NH2+][C@H]1[C@H](Sc2nnc(C)s2)CCCC1(C)C
",2.85932,0.902244281494,4.600836573426634
"C[C@H](C(=O)Nc1cccc(OCc2cscn2)c1)c1cccs1
",4.5258,0.683494400408,2.8004309035946857
"COc1cc(C(=O)NCc2ccc(C)cc2)cc(OC)c1OC
",2.95082,0.881951218819,1.668734724896909
"C[C@H]1CC[C@H](C(C)(C)c2ccc(Cl)cc2F)[C@H](O)C1
",4.5538,0.8072176497050001,3.5175736373994333
"C[C@@]1([C@H](Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)CCCO1
",3.4677,0.8011679199420001,4.038771551655952
"Cc1ccc([C@@H]2CSCCN2Cc2c(C)nn(CCO)c2C)cc1
",3.09076,0.8928883631569999,3.009582028755529
"COC(=O)C[C@@H]1CCCCN1C(=O)c1cccnc1
",1.6394,0.783510118549,2.4895315016233632
"Cc1ccc(-c2noc(CS(=O)(=O)[C@@H](C)[C@@H](C)O)n2)cc1
",1.72912,0.910608624141,3.1989208233233613
"COc1cc(C)c(NC(=O)c2cc(C)no2)cc1OC
",2.56094,0.926623123996,1.9863739772096205
"Cc1cc(=O)[nH]c2cc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)ccc12
",2.82812,0.747381238119,2.5797812805096285
"COc1ccc(C[NH2+][C@H]2CCO[C@@H]2C)c(OC(F)F)c1
",1.5374,0.8713653565989999,4.144152642585693
"C#CCN(C(=O)N[C@@H](C)c1ccc(F)c(F)c1)[C@H]1CCS(=O)(=O)C1
",1.8577,0.843147294103,3.3851244821225692
"C[NH+]1CCC[C@@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)C1
",1.2903,0.890155579615,3.9568104505745136
"O=C(OCCCc1ccncc1)[C@@H]1SCCc2sccc21
",3.6495,0.6063196274889999,3.199367783162943
"O=C(NCc1ccc[nH+]c1N1CCN(c2cccc[nH+]2)CC1)[C@@H]1CC=CCC1
",1.6139,0.810134828694,4.484591616508805
"C/C=C/C=C/C(=O)Nc1cc(C)c(NC(C)=O)c(C)c1
",3.33264,0.6402816153600001,2.4071875902632325
"NC(=O)c1ccc(NC2CCCCCCC2)c(N)c1
",2.8925,0.725756734161,1.9704386871142603
"COc1ncccc1Cn1cc(CCO)nn1
",0.2648,0.822411553144,2.399637068496757
"COc1cc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C)cc(OC)c1OC
",3.9134,0.493831538495,2.1822439133926075
"CC(C)[C@@H]1CCCC[C@H]1[NH2+]Cc1nncn1C(C)C
",2.1372,0.889610039131,4.4238644398997815
"FC(F)Sc1ccc(-[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)cc1
",6.1263,0.372762564545,2.867828920417903
"O=Cc1cc(-c2ccc(F)cc2)ccn1
",2.7002,0.6959045122579999,1.9715238164783349
"O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccc([N+](=O)[O-])cc21
",2.3784,0.541208549032,2.3894416207920277
"CCN(Cc1ccccn1)C(=O)c1nc(NC)ccc1Cl
",2.834,0.916168121333,2.3113695656733686
"O=C(NCCCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)c1ccco1
",4.0254,0.619331898111,2.7245965442874627
"Cc1nc(SCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c2c(C)c(C)sc2n1
",4.61206,0.289802326426,2.543743388917082
"Cc1ccccc1-n1ncc(C(=O)Nc2ccccc2C(F)(F)F)c1C
",4.7602400000000005,0.7005031590299999,2.040352566386737
"C[C@H](c1ccccc1F)[NH+](C)C/C=C/CS
",1.8874,0.575696027614,4.6260712616035295
"Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1C#N
",3.1524,0.830296465869,3.282388790743478
"C[C@H]([NH3+])c1ccnc(O[C@H]2CCCC[C@H]2C)c1
",2.342,0.874856708523,3.9778034929100414
"COc1ccc(Cl)cc1Nc1ncnc(Nc2ccccc2C)c1N
",4.51642,0.5964371392710001,2.0803554615287543
"CNC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2-c2ccccc2)CC1
",1.7231,0.73467856838,3.037964423376483
"Cc1ccc(NC(=O)CCNC(=O)c2c(O)cccc2O)c(Cl)c1
",2.81822,0.66292908435,2.0471425941998085
"CCCc1cc(C(=O)NNC(=O)c2sccc2C)[nH]n1
",1.80692,0.7562716494480001,2.591850685501326
"C[NH+](Cc1nc(CCc2ccccc2)no1)C1CCC(CO)CC1
",1.4206,0.814207451236,3.7228626880961913
"C[C@@H](C[C@H]1CCCC[NH2+]1)Nc1ccc(CC(N)=O)cc1
",1.0208,0.735815654128,3.993710407189512
"CCc1nsc(Oc2ccc(C=O)cc2Cl)n1
",3.3587,0.783048249546,2.6058983126097868
"Cc1cc(O)c(C2=NN=C(C(=O)N[C@H]3Nc4ccc(F)cc4S3)C2)cc1C
",3.31454,0.7443778941689999,3.8172225550245873
"COCC[C@H](C)C(=O)Nc1ccc(N(C)C)c(C)c1
",2.67212,0.8551832947079999,2.553587308561521
"COc1ccc2[nH]/c(=N/C(=O)[C@@H]3CC(=O)C(OCc4ccccc4)=CO3)sc2c1
",3.0815,0.6896835546250001,3.502975135297727
"CC(C)Cc1nnc([C@H](C)Sc2nnc(-c3ccco3)n2C)o1
",3.5099,0.623707305339,3.1442537314671566
"CCSc1nnc(NC(=O)CCc2ccc(C)o2)s1
",3.12282,0.646539584665,2.334656635832209
"CCS(=O)(=O)C[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1
",2.5464,0.903522522766,2.553401552905415
"Cc1ncsc1CNC(=O)c1ccc(Nc2cc[nH+]cc2)cc1
",2.93922,0.750804109584,3.1008323102872666
"CCCN(Cc1ccc(C)cc1)C(=O)C[NH+](C)[C@H]1CCSC1
",1.7538200000000002,0.833719783823,3.9989508016869344
"C[C@H](C(=O)Nc1cnn(C)c1)N1CC2(CCOCC2)Oc2ccccc2C1=O
",1.8311,0.878570643651,3.6202479172706106
"Cc1cnoc1C(=O)N[C@@H](C)Cc1c(C)nn(C)c1C
",1.69436,0.929397190492,3.133306045797976
"[NH3+][C@H]1CCC[C@@H]1CC[NH+]1CC[C@H](N2CCOCC2)C1
",-1.2235,0.708516411585,5.511105487989774
"COC(=O)C[C@H]1CN(Cc2cc(C)oc2C)CCO1
",1.66034,0.782991557834,2.8803151494221066
"Cc1nc2ccc(N(C)C(=O)[C@@H](C)NC(=O)C(C)(C)C)cc2s1
",3.11832,0.926334059168,2.9354947984959665
"CCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1OCC
",5.30472,0.497041859959,2.2637007835323253
"[NH3+]CC[C@H]1CCC[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)C1
",-0.7486,0.740991065253,6.353868449019022
"Cc1ccc([C@@H]2CCCN2C(=O)CSc2cccc[n+]2[O-])cc1C
",3.39264,0.476431009727,2.925704879434264
"COC(=O)[C@H](c1ccccc1Cl)N1CCCSCC1
",2.9930000000000003,0.794450055718,2.7705904759823365
"C[C@H](NS(=O)(=O)/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
",4.3567,0.829885214441,2.596905804979308
"Cc1cccc(O[C@@H](C)c2nnc(SCc3ccccc3C)n2C)c1
",4.8642400000000015,0.567392956607,2.5796873515163696
"c1cnc(CNC[C@@H]2CCC[NH2+]2)cn1
",-0.708,0.693453567892,4.342136403864243
"CCCCCNC(=O)CSc1cc(C)c2ccccc2n1
",3.94172,0.600868386073,1.96962438966294
"Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1
",4.3974400000000005,0.456384931909,2.6965398693339218
"C[C@H]1CCCN1c1nc(-c2cccnc2)nc2c1CC[NH2+]C2
",1.1468,0.914390254636,3.8298687949700216
"O=C(NO[C@@H]1CCCCO1)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
",3.1724,0.7948557807909999,3.12334155419585
"CCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.2703,0.67519213118,2.806751738465211
"CCOc1ccc(O[C@H](C)C(=O)Nc2ccc(C)cc2Br)cc1
",4.56222,0.7663781344059999,2.2193317862008843
"Cc1cnn(CCC(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c1
",2.64472,0.7556195330050001,2.710434871564896
"[NH3+]CCOCC(=O)Nc1ccc2c(c1)OCCO2
",-0.3452,0.7280500882909999,2.6577364319090755
"O=C(Nc1ccccc1C(=O)NCc1csc(-c2ccccc2)n1)c1ccco1
",4.5854,0.471545092366,2.0533315278560664
"CC[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
",-0.8972,0.802858928939,2.7328253674986613
"O=C(CSc1nc2ncc(Br)cc2[n-]1)NC1CC1
",1.7202,0.873408430265,3.659057959928567
"CCn1c(C)cc(/C=C(/C(=O)[O-])c2ccccc2)c1C
",2.41534,0.799392509841,2.561596075111717
"Cc1cc(OCC(=O)NCC(N)=O)ccc1Cl
",0.62872,0.825623785357,1.8436227691315263
"Cc1cc(C)n(-c2ccc(N3CCC[C@@H](C)C3)nn2)n1
",2.5154400000000003,0.840576977798,2.7492666395901484
"CC(NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1)(c1ccccc1)c1ccccc1
",3.6918,0.466511437501,2.3290966462692366
"Cc1cc(C)cc(OCC(=O)Nc2cccc(-n3cnnn3)c2)c1
",2.29664,0.780191154524,2.112068924391357
"C[C@@H](CC1CC1)[NH2+]C[C@@H](C)Oc1ccccc1
",2.2059,0.770954896423,3.7716383191447047
"CSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
",3.51702,0.688286358995,2.034517961838022
"C[C@@H](C(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1F
",2.3905,0.8611501252420001,2.5481697682746045
"C[C@H](NC(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1)C(C)(C)C
",3.1832,0.876281801595,3.9069322335174057
"C[NH2+][C@@H](C(OC)OC)[C@H]1CCO[C@]2(CCOC2)C1
",-0.2472,0.716331181569,5.406735498478497
"COc1ccccc1NC(=O)[C@@H](C)Nc1ccc(C)c(C(N)=O)c1
",2.54162,0.758481662881,2.3028953154688168
"CC(=O)Nc1cccc(-n2nnnc2S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1
",3.77392,0.352499804653,2.8181961081824363
"CNS(=O)(=O)c1ccc(C(=O)NCCc2cccnc2)o1
",0.5552,0.8271650980249999,2.2440303218663296
"COc1ccccc1[C@@H]1CCN(C(=O)/C=C/c2cn(C)c3ccccc23)C1
",4.2162,0.627160830087,2.6993716363076743
"CS(=O)(=O)CCCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",1.8315,0.8751692379780001,3.7285367510182033
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1scnc1C
",2.26112,0.929640953708,3.822407189862509
"CC(C)N(C)C(=O)c1ccc2[nH]cnc2c1
",2.0433,0.840359443196,2.3278351886350457
"Cn1c(=O)c2c(SCC(=O)c3ccccc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O
",2.5774,0.13987732243599998,2.4260139550971167
"C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCC[C@H](c2nnc3ccccn23)C1
",1.1865,0.875566113722,4.514274596681955
"Cc1nc(N2C[C@H]3CC[C@@H]2C3)sc1C
",2.74864,0.701450146743,4.0663213679927415
"Cc1nonc1NC(=O)C[C@H](C)c1ccc(C(C)C)cc1
",3.63372,0.887617375406,2.7582827656220843
"CCCn1c(C)nnc1S[C@@H](C)c1ncc(-c2ccc(Cl)cc2)o1
",5.15822,0.54490349978,2.9385084993437656
"CCC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2)cc1
",4.2087,0.7925687367219999,1.7741592702995437
"COc1ccccc1NC1=C(Sc2nc(C)cc(C)n2)C(=O)N(Cc2ccccc2)C1=O
",4.0868400000000005,0.416158443288,2.4338876933680407
"C[C@H](Oc1ccccc1)C(=O)NC1CCC2(CC1)OCCO2
",2.2558,0.928857118642,3.1392141144100894
"CCC1(C(=O)N[C@@H](C)[C@H](O)c2ccc(OC)cc2)CCC1
",2.8136,0.84150186853,2.98807305004401
"O=C(CCSc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",3.9315,0.618949215137,2.7704540831242017
"O=C(NCCc1cn2c([nH+]1)CCCC2)c1ccccc1
",1.611,0.909116277718,3.1211408279859616
"COc1cc2c(cc1OC)=[NH+][C@@H](C(=O)NCCCN1CCOCC1)C=2
",-2.5948,0.5579577040429999,3.6680177686344617
"CSc1ccc(CNC(=O)CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1
",-0.3668,0.577400375236,3.1252105959908802
"O=[N+]([O-])c1cccc2oc(N3C[C@@H]4C[NH2+]C[C@H]4C3)nc12
",0.3654,0.64538505902,4.473781564525824
"CC[NH+](CC)[C@@H]1CCN([C@@H](C)C(=O)NC(C)(C)C)C1
",0.2886,0.7709566879690001,4.333716834674819
"CCc1nc(CN[C@H](c2cccc(F)c2)c2[nH+]ccn2C)cs1
",2.8764,0.7488293601379999,3.860455431305781
"Cc1cc(C)n(CC(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)c(=O)n1
",1.7023400000000002,0.877377391505,2.7625974538100118
"Cc1cc(OCCCC(=O)N[C@H]2C[C@H]2C)ccc1Cl
",3.3320199999999995,0.797671639384,2.6847650595268893
"CC[C@H]1CCC[C@H]([C@H](O)[C@@](C)(CC)[NH+]2CCCCC2)C1
",2.8012,0.7911167264229999,4.982671515680869
"CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CC[S@@](=O)C(C)(C)C2)c1
",1.27632,0.872812787928,3.3312584710632223
"C[C@@H]1CC([NH+]2CCN(c3cccc([N+](=O)[O-])c3)CC2)C[C@@H](C)O1
",1.2557,0.680562896215,4.319976066491
"COc1ccccc1C(C)(C)CNC(=O)c1c(C)nn(C)c1OC
",2.45332,0.882499837035,2.4630967093154617
"CCC[C@@H](CCO)CNC(=O)c1oc2c(C)ccc(C)c2c1C
",3.88656,0.787682762715,3.023757129607477
"O=C(NC[C@H]1CCCO1)c1nnn(-c2ccccc2)c1-c1ccccn1
",2.2381,0.7656847012479999,2.7249243685748272
"CCOC(=O)CCCNc1ncnc2sc3c(c12)CC[C@H](C)C3
",3.5713,0.630794485166,2.8452302564806047
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C
",3.47014,0.744106973465,2.2852136537590604
"Fc1ccccc1OCCSCc1csc(-c2ccco2)n1
",4.8544,0.552826651649,2.316250931151254
"CCC[C@@H](C)C(=O)[C@@H](C)c1ccccn1
",3.1904,0.72769909706,3.1070661131437127
"COC(=O)[C@@H]1CCN(C(=O)[C@H]2CCSC2)C1
",0.7609999999999999,0.6830700743629999,3.1375379049601726
"C[S@@](=O)c1ccc(CNC(=O)N[C@H](CO)c2ccco2)cc1
",1.5498,0.759238599795,3.221605392257654
"Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)[C@H]1NCCc2[nH]c[nH+]c21
",1.44242,0.573246978742,4.1537504398008975
"COCC[NH2+][C@@H](C)[C@@H](C)c1ccc(C)cc1C
",2.00524,0.755024806628,3.97807895459621
"O=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
",3.9081,0.8681989832799999,1.8092335255394258
"CC[C@@H](C)NC(=O)[C@@H](C)[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
",1.80704,0.811132098207,3.9270992332189794
"COc1ccc(Br)cc1C[C@@H](O)c1ccc(F)cn1
",3.2679,0.922116675862,2.6637325659678237
"CCCc1cc([O-])nc2nnc(SCC(C)=O)n12
",0.8315,0.756435438681,3.3561341952226837
"COc1ccccc1[C@H]1C[C@@H]1NC(=O)N1CCC[C@H](O)C1
",1.7174,0.897689916733,3.1348543776555022
"CC(C)(C)C(=O)NC[C@@H]1CCC[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1
",1.279,0.597291855572,4.677317600394182
"Nc1cc(F)ccc1N1CC2(CCOCC2)C1
",2.0247,0.7618209060850001,2.95069176814453
"CN1C(=O)C[C@H](CNC(=O)CCc2nc3ccccc3[nH]2)N(C)C1=O
",0.8942,0.8551495671320001,3.012087274128968
"CC1CCN(C(=O)N(C)[C@H](C)C#N)CC1
",1.68218,0.664697375704,3.053733882030968
"Cn1cc(C(=O)NCC2CC[NH+](Cc3cc(Cl)cc(Cl)c3O)CC2)cn1
",1.6574,0.723600432336,3.5879784884099197
"Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccco2)C1=O
",4.06562,0.6250189825069999,3.03378942869991
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3c(F)cccc3F)C2)C1
",2.8812,0.699167154964,3.1847997057791915
"COc1cccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c1
",3.6171,0.559175671606,1.9473400370554612
"CNS(=O)(=O)c1cccc(NC(=O)N(C)[C@H]2CCC[C@H](C)C2)c1C
",2.94552,0.8653468572509999,3.1137228253178355
"Oc1ccc(Cn2ccc(C[NH2+]C3CC3)n2)cc1
",0.8628,0.83221474462,3.2417299230333354
"CCC[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)c1ccc(Cl)c(Cl)c1
",2.9752,0.8482716619220001,4.3592393630413575
"Brc1cnc2c(-c3nc(-c4ccc5c(c4)CCO5)no3)cnn2c1
",3.1437,0.521330241584,2.696469207023604
"O=C(c1ccnc(Cl)c1)N1CCOc2ccc(C[NH+]3CCc4ccccc4C3)cc2C1
",2.911,0.639190539873,3.717882176043312
"O[C@@H](CNc1ccc(OC(F)F)cn1)c1ccco1
",2.4215,0.843369305317,2.9473904759823366
"CN(CCCNC(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12)c1ccccc1F
",1.1609,0.6837919652009999,4.3868035318615135
"CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(OC)ccc1OC
",4.7343,0.7846609162579999,1.9948502865075015
"Cc1cc(F)ccc1N1CCC[C@H](NC(=O)NC[C@@H]2CCC[C@H](O)C2)C1
",2.95322,0.763387651662,3.2409730533398005
"CSc1ccc(C(=O)c2cc(C)ccc2C)cc1
",4.25634,0.578346213477,1.766280041376529
"O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NC1CCCCC1
",4.5849,0.65618904376,2.2824666900808466
"O=C(Cn1cnnc1)N1C[C@@H](C[NH+]2CCCCCC2)[C@@H](CO)C1
",-1.1961,0.753143036129,4.710454392023103
"CN1CCN(C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1
",2.9959,0.6667928360059999,2.4635305378326238
"COC(=O)c1ccc(NC(=O)C2CN(C(=O)c3cc(C)on3)C2)cc1
",1.48032,0.8521622142990001,2.0934157846716257
"COc1ccc(CCC(=O)N2CCC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)cc1
",2.3237,0.8766309119490001,4.084556862071608
"Cc1cccc(C)c1NC(=O)[C@H](C)N1CCN(c2ccc(Cl)cn2)CC1
",3.50104,0.8717934566709999,2.466295679455728
"CN(C)C(=O)c1cccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1
",2.6964,0.8817769674,1.9758739375465224
"O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2
",4.0163,0.658500057636,2.277435445098845
"Cc1ccc(OC(F)F)c([C@@H](C)[NH2+]C[C@H]2CN(C3CC3)CCO2)c1
",2.08402,0.8287493085259999,3.994037664141469
"CCn1c(=O)c2ccccc2n2c(COc3cc(Cl)c(Cl)cc3Cl)nnc12
",4.6033,0.430087746448,2.3881103747934858
"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)n1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
",4.84284,0.367958670616,3.0876562945478483
"O=C(CC[C@@H]1CCC[NH+](Cc2cccc3cccnc23)C1)N1CCCC1
",2.4323,0.897293349828,3.9114952827118636
"O=c1cc(CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)c2c(ccc3ccccc32)o1
",3.3023,0.303621775136,3.01421631823244
"COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1
",4.7943,0.64303730492,2.1569310339191383
"O=C(Cc1ccc(OC(F)F)cc1)N1CCc2c(F)ccc(F)c2C1
",3.6936,0.763197008039,2.328745961451368
"COCc1cc(C(=O)Nc2ccc(F)cc2Cl)ccc1F
",4.0169,0.892913442447,1.849272267647024
"CC(C)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc2ccoc12
",3.7721,0.7315207505760001,2.8716694617358685
"COc1cccc([C@@H]2CCCN2C(=O)NC[C@@H](CCO)c2ccccc2)c1
",3.7079,0.761247954788,2.90629562813625
"C[C@@H](C(=O)N(C)CC(=O)NC1CC1)[NH+](C)Cc1ccc(F)c(F)c1
",0.105,0.75984686617,3.8679059836018586
"COc1ccc(C[C@H](O)Cc2ccn(C(C)C)n2)cn1
",2.0137,0.8801810182709999,2.9462820531239835
"C[C@H]1C[C@H]([NH3+])CN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
",0.7449,0.8905813779839999,3.7833275181817982
"CC[NH2+][C@@H](Cc1nc(C)c(C)s1)[C@@H]1CSCCS1
",2.1029400000000003,0.906854916853,4.8693172537938
"COCCCN(C)C(=O)C(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",2.4393,0.5935630465999999,3.986882830978603
"O=S(=O)(CCC1CC1)Nc1ccccc1Nc1ccccc1
",3.972,0.784155417791,1.9942662143296133
"CCCc1nnsc1C(=O)N1CCN(c2ccccc2OC)C[C@@H]1C
",2.8501,0.814587337817,2.8469395725347884
"CCCn1nc(C(=O)N[C@H](C)c2ccccc2Br)ccc1=O
",2.9068,0.8800096873700001,2.558234498724021
"COc1ccccc1C(=O)N[C@H](C(=O)Nc1cccc(-c2csc(C)n2)c1)C(C)C
",4.52022,0.5598647694810001,2.4938161146465614
"O=C1[C@@H]2C=C[C@@H](C=CC2)C1(c1ccccc1)c1ccccc1
",4.3039,0.7210272676010001,4.178764464931147
"N#C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)c(Cl)c1
",4.54968,0.590377403019,2.7185103127792
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",4.61406,0.430614792036,2.339204819319013
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",3.12768,0.769581798391,3.0786081532498475
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",3.0953,0.8793871566079999,3.099990440047039
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",3.3419,0.893269226575,1.9143595203905936
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",2.7406,0.8155513252330001,2.159574139975673
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",2.8015,0.793205279966,2.5789024300933243
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",2.7799,0.554901229675,4.105087154193258
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",2.83472,0.7643218656649999,3.1707169742745034
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",2.7364,0.6833855416410001,2.7309485384649563
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",2.14422,0.8472210171760001,3.3540020931351453
"C[C@]1(C(=O)Nc2ccc(Br)cn2)CC1(Cl)Cl
",3.3665,0.831672935667,2.9837339638501077
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",3.0211,0.794499656812,3.4752070219214817
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",1.9563,0.8900780879189999,4.2223919927539315
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",2.84462,0.907386066842,2.6173320531239828
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",2.8886,0.322852824805,2.4642863168676072
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",4.4795,0.75179450544,2.9042547820119964
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",1.0909,0.745262914523,3.0414733046035813
"O=C(N/N=C/c1ccc(O)cc1O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",3.7674,0.368192927157,2.0437621072623138
"CC(C)(CNC(=O)N1CCC(OC2CCCC2)CC1)c1ccncc1
",3.4924,0.8687798318440001,2.558820466945873
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",1.3049,0.8628974808959999,2.741405765019268
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",2.8418400000000004,0.8619953595540001,2.4139875902632326
"CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[NH+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2
",3.056,0.565842098299,4.1818829725149635
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",2.7628,0.757135270243,3.0155950364202777
"C[C@@H](Cc1cccc(F)c1)NC(=O)Nc1ccc2c(c1)COC2
",3.6086,0.882599420592,2.6320246620750094
"CCOC(=O)[C@H]1CCC[NH+](Cc2ccccc2C#N)C1
",0.91628,0.8423453214419999,4.134219718930402
"O=S(=O)(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(C(F)(F)F)cc1
",-0.4336,0.804164151955,4.660001119658879
"C[C@H](NC(=O)NNc1ccc(-n2cccn2)nn1)[C@H]1CCCO1
",0.8559,0.717242912031,3.509821326581082
"CN(Cc1ccc(N(C)C)cc1)Cn1nc(Nc2cccc(F)c2)sc1=S
",4.71229,0.552611851937,2.465596002323851
"COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2)cc(C(=O)OC)c1
",2.8715,0.715437116498,3.471151763904758
"CN1CC[NH+](C)C[C@@H]1[C@H](O)Cc1ncnn1C
",-2.4528,0.6510275944330001,5.155110039554887
"CC[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3cccc(OC)c3)C2)CC1
",-0.2695,0.8151697344600001,3.741305553033163
"O=C1Nc2cc(S(=O)(=O)NC3CCCCCCC3)ccc2S[C@@H]1C(=O)N1CCCCCC1
",3.8932,0.618041190844,3.0209788601380385
"O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.4409,0.8591154518080001,1.9752531659809696
"CC(C)OC[C@H](O)C[NH+]1CCC[C@H](C(F)(F)F)C1
",0.6295,0.782267347358,5.004062913984479
"C[C@@H]([NH3+])Cc1nc(-c2cncc(Br)c2)no1
",1.067,0.926109986309,3.5411777001138454
"CCc1noc(CNc2ccccc2Cc2ccccc2)n1
",3.8349,0.7265970065809999,2.027961227009243
"CC(C)C[C@H](C[NH3+])C(=O)N1CCC[C@H](NS(C)(=O)=O)C1
",-0.5692,0.716187392511,3.7298839768175007
"CSc1ccccc1NC(=O)CN(C)C(=O)c1csc(-c2ccccc2)n1
",4.2427,0.606595041325,2.149223264535322
"CCCC[C@@H](C(=O)[O-])[C@]1(O)COc2cc(O)ccc21
",0.5285,0.8261298672859999,4.027325414556476
"C[C@H](Sc1ccc(S(C)(=O)=O)cc1)c1ccc(C(=O)[O-])o1
",1.8999,0.785075392802,3.2624211852786544
"C=C(C)C[C@@H]([NH2+]CC)c1ccc(F)c(C)c1
",2.72472,0.734104129851,3.953892333387548
"Cc1cccc(C)c1OCC(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1
",2.78594,0.658712947735,2.7456032808574773
"[NH3+][C@]1(CO)CCC[C@@H]1CCOc1cccc2ccccc12
",2.3818,0.8868757944410001,3.537223617509332
"Cc1ccc([C@H](CO)[C@H]2CCS(=O)(=O)C2)cc1
",1.5056200000000002,0.8977206594320001,3.1805948657895486
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",2.1406,0.831968572842,3.957200996817141
"CC(C)(C)c1ccc(OCC(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)cc1
",2.8349,0.862448919206,2.9780526114898396
"Cc1nonc1C[C@@]1(C(=O)[O-])CCC[NH2+]C1
",-1.98598,0.6823464212360001,5.074743853959998
"Cc1ccc(C(=O)N[C@H](C)c2ccco2)c(N)c1
",2.66122,0.8123837517139999,2.4580366507574283
"O=C(Nc1cc(-c2ccccc2)on1)N1CCO[C@H](c2ccccc2F)C1
",4.0861,0.7290389836229999,2.7590950502841576
"Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C([O-])C(=O)N2CCN2CCOCC2)cc1
",1.97236,0.511531111316,3.43328426657582
"Cc1ccc(CNC(=O)c2nn(C)c3ccccc3c2=O)cc1
",2.17192,0.808957636107,1.927246045163184
"COc1cccc(C(=O)NC[C@H](C)N(C)c2ccccc2)c1F
",3.089,0.8792782610100001,2.5431565458162684
"CC(C)N[C@@]1(C#N)CC[C@H](N(C)C[C@@H]2CCC[NH+]2C)C1
",0.40818,0.782426419619,5.473841255940609
"COCCNC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1
",2.9792,0.6891313564129999,2.835982730966636
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1
",1.2409,0.880196171372,3.133828799898904
"CSCCNC(=S)NNC(=O)C=C1C[C@@H]2CC[C@H](C1)[NH+]2C
",-0.3894,0.254053641665,5.729616349640224
"CC(=O)c1ccc(NC(=O)N(C)C[C@@H]2CCOC2)cc1C
",2.69782,0.8635303385619999,2.6871684420146598
"COc1c(I)cc(/C=C/C(=S)N2CCOCC2)cc1[N+](=O)[O-]
",2.8808,0.237009523886,2.850571528687388
"CCn1cc[nH+]c1CC(=O)c1ccccc1C
",2.05592,0.742466342247,3.314804081840557
"CCN(CC)c1ncnc(Oc2ccc(OC)cc2)c1N
",2.7059,0.876655127549,2.2142493570684145
"COCCn1cc(NC(=O)[C@H](C)Oc2ccc(C)cc2Br)cn1
",3.00642,0.7913764740889999,2.633827218893193
"NC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1
",2.4356,0.5679954011789999,2.2965362857246614
"COCCCOc1cc(C)ccc1CNC(=O)N1CCCC1(C)C
",3.49432,0.759276726065,2.4098801059417987
"C[C@@H]1C[NH+](CCOc2ccc(CC[NH3+])cc2)C[C@@H]1C
",0.0205,0.7683912791040001,4.920493546901696
"C[C@@H](NS(=O)(=O)c1cccc(F)c1)c1cccc2ccccc12
",4.0184,0.75762180607,2.2842605953724817
"O=C(N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccncc1
",1.3972,0.6600355230170001,2.990118060843754
"CCn1cc[nH+]c1C[C@@]1(O)CSCCC1(C)C
",1.7588,0.9003283078129999,5.024160487457133
"Cc1nccn1-c1ccc([C@H](C)NC(=O)CC2=CCCCC2)cc1
",4.2484199999999985,0.802493810435,2.8467372127020187
"Cc1ncsc1C[NH2+][C@@H](C)c1ccc(F)cc1N(C)C
",2.48122,0.917931067208,3.9469729921849233
"Cc1c(Cl)cccc1-n1ccnc(NCCc2ccccc2)c1=O
",3.84892,0.743424464204,2.096027452819449
"CC[NH+]1CCN(C[C@@H](C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)CC1
",0.4497,0.579948342914,4.221344417372764
"CC(C)C(=O)Nc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)nn1
",3.9253,0.695554403763,2.182089104848276
"CCC[NH+](C)Cc1cc2c(cc1N)OCCO2
",0.4647,0.76371347247,4.045452345067607
"Cc1csc([C@@H](C)NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)n1
",2.99942,0.901589912412,2.6412684098531827
"Cc1ccc(NC(=O)N(C)C)c(C(=O)NCCCC[NH+]2CCCC[C@@H]2C)c1
",2.05582,0.641738261447,3.974316006834476
"COc1cc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc(OC)c1
",2.6667,0.84515369921,2.645972068100414
"Cc1cc(N2CC[C@@H]([NH3+])C2)nc(-c2ccc(F)cc2)n1
",1.41172,0.909188464482,3.1963225100354933
"COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(N(C)C(C)C)c(F)c2)c(OC)c1
",5.0565,0.687625527703,2.799221774649208
"Cc1cc(NC(=O)N[C@H](C)CCCO)n(C)n1
",1.01102,0.7284242929520001,2.778532529014095
"CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccco2)NC(=S)N1
",2.3888,0.75297486741,2.752280606130956
"O=C(N[C@H]1CCCN(c2ncccn2)C1)c1cc(-c2ccc(F)cc2)n[nH]1
",2.4046,0.740626101923,2.759144125259814
"CSCc1cccc(NC(=O)CNC(=O)c2cc3occc3n2C)c1
",3.0028,0.7035790271610001,2.405804432276316
"O=C1CSc2ccc([N-]S(=O)(=O)CCC3CC3)cc2N1
",2.8659,0.8998658890189999,3.684791894292536
"COc1ccccc1/C=C/C(=O)NC(=S)Nc1cccc(Cl)c1C
",4.18342,0.609075773314,2.06021098998313
"Cn1cnnc1Sc1ccc(NC(=O)c2ccc(F)cc2O)cc1
",3.0633,0.751327868031,2.2240726229945444
"O=C(Nc1ccnn1Cc1ccccn1)N[C@H]1C[C@H]1c1cccc(Cl)c1
",3.6574,0.703248698285,3.1084963684682148
"CCCN(C(=O)c1ccc(Br)cc1O)C1CCC([NH3+])CC1
",2.56,0.868896732248,2.992131418840657
"Cc1ccc(CCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1
",3.94742,0.701864566266,1.911374313099719
"O=C(CC(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl
",3.8826,0.648804256571,1.7978908173030952
"O=C(Nc1ccc(F)cc1F)c1cc2cccc(Cl)c2o1
",4.6167,0.717321438367,1.9996480532874517
"C[C@@H](CC(=O)NCCc1ncnn1C)NC(=O)C1CCCCC1
",0.9489,0.793780841037,2.817301305431654
"CCCCc1ccc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1
",3.30064,0.804867625324,2.1908194859647594
"CCC[NH2+][C@@H](C1CC1)[C@@]1(C)CCCO1
",1.3075,0.715889865626,4.9712638614578255
"COc1ccccc1-c1nnc(-c2cc3ccccc3cc2OC)o1
",4.574,0.5234357272169999,2.005409086545452
"CCc1n[nH]c(=O)c2cc3sc(C)cc3n12
",2.10812,0.7022577415539999,2.8659915522714083
"CN(CCOCC1CC1)C(=O)c1cnn2c(-c3ccccc3)ccnc12
",2.8949,0.609897714662,2.4139833356175067
"N#CCCN(Cc1cc(Cl)ccc1N)c1ccccc1
",3.84248,0.822546690758,2.1766623540958907
"COc1ccc(-c2nnc([S-])n2CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1
",4.0437,0.569583046004,3.0524431599607205
"[NH3+][C@H](Cc1c(F)cccc1F)[C@H]1CCCOC1
",1.5444,0.865363182484,3.684502742221628
"CCCC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
",3.3876,0.880728649453,1.7554011817713526
"CCc1ccccc1NC(=O)CCC(=O)N1CCC[C@H]1c1ccc(C(N)=O)s1
",3.4918,0.7296838067460001,2.7819357372957505
"CCn1c(NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21
",4.6153,0.726292075978,1.929874970089981
"COc1ccc(C[NH+]2CCC(NC(N)=O)CC2)cc1SC
",0.6327,0.711778237075,3.7587690441609833
"Cc1cc(C[NH+](C)Cc2cccc(-c3cnn(C)c3)c2)no1
",1.5984200000000002,0.784839305952,3.765589065468753
"COC(=O)C[C@H](C)NC(=O)OCc1ccccc1
",1.8644,0.816445892736,2.2276366507574266
"C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C[C@@H](C)O1
",0.8558,0.663089890005,3.1050104126813722
"O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccccc1[N+](=O)[O-]
",4.5478,0.501794594338,2.0657877475525908
"CCCCNC(=O)COc1ccc(Cl)cc1C(=O)[O-]
",0.9986,0.7684645523100001,2.2823717245896056
"Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccc(Cl)cc3)c(=O)n2c1
",2.8321,0.484179163992,2.4594790152803103
"COCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(NC(C)=O)ccc21
",3.8112,0.62565368331,2.336511589368385
"NC(=S)C1(C(=O)N2CC[NH+]3CCC[C@H]3C2)CCCCCC1
",0.5026,0.588492510662,4.745657665428625
"C[C@H]1CCC[C@@H]([NH+]2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)C1
",2.5471,0.889056762288,4.2253377340542055
"O=C1[C@H](Cc2ccccc2)[C@@H](O)C=CN1CCc1cc2ccccc2[nH]1
",3.2861,0.7321017804629999,3.479330983852829
"O=C1C[C@H]([NH+]2CCOCC2)C=C1Nc1ccccc1
",0.2389,0.83682383284,4.280131959498822
"COc1ccc(C[NH2+]Cc2c(C(C)C)nn(C)c2Cl)cn1
",1.8641,0.8916820154289999,3.4849279705647955
"C[C@H]([NH2+]CC1(CO)CCOCC1)c1ccc(N2CCOCC2)cc1Cl
",1.5901,0.8062482112039999,3.71546007632677
"O=C(Nc1ccc(Cl)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3cccnc3)C2)s1
",3.0074,0.5492189758,2.8361663025522965
"CC[C@H]([NH2+]C)c1ccc(OCC(=O)NC2CC2)cc1
",0.9883,0.7815028883699999,3.2575523047196384
"Cc1ccsc1C(=O)NNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",0.00572,0.622635940586,4.754035592297901
"CC(=O)NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2c1cc(C2CCCC2)nn1C
",0.9745,0.876339031371,5.597679564020293
"Cc1nnc2n1CCC[C@H]2[NH2+]Cc1cccc2c1OCCO2
",0.95622,0.930079712556,3.9347544754433934
"CCOc1cccc(NC(=O)N2CCC([C@@H](O)c3ccc(Cl)cc3)CC2)c1
",4.7162,0.744313575763,2.508806255534605
"CCOC(=O)c1oc2cc3sc(N(C)C)nc3cc2c1C
",3.59362,0.6747905533490001,2.517248925471957
"O=C(NCC1CC1)C(=O)NC1=C[C@H]2N=CC=C2C=C1
",0.4619,0.736072648362,3.8598443221361833
"COc1ccc(CN(C)C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1F
",1.0521,0.6782174363160001,2.334835682314484
"CSc1ccccc1C(=O)NCc1cc[nH]n1
",2.0616,0.816682473844,2.6184882458907914
"CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Cl)cc1
",2.506,0.6204807790300001,3.4475875174454007
"Cc1cc([C@H]2CCCN2C(=O)[C@H]2CCCCC[C@@H]2[NH3+])on1
",1.83732,0.850849538969,3.9697889930401162
"CC(C)N(C(=O)CSC(=S)N1CCCCC1)C(C)C
",3.1358,0.7345012368289999,2.5224082195426174
"Cc1nc(SCC(=O)N(Cc2ccccc2)c2ccccc2)c(C#N)c(C)c1C
",5.20404,0.512583851436,2.2974152029471178
"COc1ccc(CC[NH+]2CCN([C@H](C)C(=O)Nc3cc(C)no3)CC2)cc1
",0.7618199999999999,0.762430699729,3.7443471146754623
"Cc1ccc([C@H]2CCCC[NH+]2CC2=CCCOC2)cc1
",2.45162,0.834205762586,4.500427884716446
"Nc1c(Nc2ccc(Cl)cn2)nc[nH+]c1Nc1ccc(Cl)cn1
",3.0619,0.661094799423,3.3918537589878195
"CC(=O)N1CCC(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)CC1
",3.7922,0.869763486077,2.234408836144379
"CN(Cc1ccc(N2CCCCC2)cc1)CN1C(=O)C(=O)c2ccccc21
",3.2957,0.7516431321729999,2.1340626482285536
"Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCCC(C)C
",4.18382,0.6380252401550001,2.7864691181441468
"CCCc1nsc(N[C@@H](C)CCCCl)n1
",3.31,0.7383667522759999,3.2247856402727253
"COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1
",1.18819,0.6286227520300001,3.8458701687777967
"O=S(=O)(C[C@@H]1CCCO1)N(Cc1ccco1)c1ccccc1
",2.795,0.815590344011,2.808327389644578
"c1ccc2ncc([C@]3(C4CC4)CCCCC[NH2+]3)cc2c1
",2.9775,0.8815504299529999,3.7709119562716817
"COc1cc(OC)c(N2C[C@@H](C(=O)OCc3cn4ccccc4c3C#N)CC2=O)cc1Cl
",3.5778800000000004,0.51648292481,3.1157001979306798
"COc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)NCC(C)C)c(OC)c1
",0.9054,0.681822385106,4.0260319959985775
"CS(=O)(=O)CCSCCCS
",1.0841,0.537708382712,2.922667710302536
"CC[C@H](CSC)N(C)C(=O)Nc1cnn(CC(F)F)c1
",2.7535,0.837923215652,3.4789573278492583
"O=C(NCCO)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",2.633,0.796895151055,3.0232920049574874
"CCN(C(=O)CN(C)C1CC[NH+](CC)CC1)c1cccc2ccccc12
",2.1917,0.8638509801250001,3.354057971792143
"CC(=O)c1ccc(N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1
",2.2234,0.638252710011,2.7456521540435617
"C[C@H](NC(=O)N(CCCO)CC(C)(C)C)c1cccc(C#N)c1
",3.05938,0.836453537854,2.891721255803864
"CC[C@H]([NH2+]C1CCSCC1)c1ccc(Cl)cc1
",3.2501,0.874264051646,3.9744638442826776
"Cc1n[nH]c(-c2cccc(CNC(=O)C[C@H]3CSCCS3)c2)n1
",2.63502,0.866228878733,3.4640749908507127
"O=C(c1ccccc1)N1CCN(CC2=CC3=CC=N[C@H]3C=C2)CC1
",2.32,0.858257457462,3.249518323446756
"Cn1cc(CN2CCC[C@H]2C(=O)OC(C)(C)C)c(=O)n(C)c1=O
",0.3901,0.768931171477,2.9752945462891587
"CCc1nnsc1C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
",3.8888,0.674114253514,2.472290196246499
"Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.47704,0.506534577796,2.6228207337993052
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)CC1
",1.2279,0.820068033441,3.2657408081301806
"CCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C
",4.27424,0.462219470538,2.1560105032425447
"Cc1csc(N2CCN(C(=O)NCc3cc4ccccc4o3)CC2)n1
",3.22952,0.77037997615,2.320961035965896
"CSc1ccccc1NC(=O)CN(C)C(=O)c1nc(-c2ccccc2)oc1C
",4.08262,0.6129705775150001,2.231788265207939
"Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(F)c1
",3.2038,0.535527058583,2.8562301540554285
"COC[C@H](C)[NH+]1CCN(CC(=O)NCc2ccc(C)c(F)c2)CC1
",-0.01428,0.756255450071,3.714617849651053
"C[NH2+][C@H](Cc1nc2ccccc2o1)C1C(C)(C)C1(C)C
",2.6143,0.927439367264,3.774916302208233
"O=C1/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C([O-])=NC(=S)N1c1ccc(F)cc1
",2.68,0.5622899816520001,3.329160800406239
"COCCN1C[C@]2(CCC[NH+](Cc3ccc(SC)cc3)C2)CCC1=O
",1.8424,0.788624861767,4.720670275169379
"CCC1(C(=O)[O-])CCN(c2nc[nH+]c3c2CCCC3)CC1
",0.521,0.829363521943,4.043249774278323
"CC(C)c1ccc(NC(=O)[C@H]2CSCCC(=O)N2)cc1
",2.3702,0.899620940298,2.6969251849921143
"CC1(C)Oc2ccc(NC(=O)NCCc3cn4ccccc4n3)cc2O1
",3.2058,0.7444820212250001,2.5101310279252
"O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCc2c([nH]c3ccccc23)C1
",1.9629,0.5522189409380001,2.5146547031322233
"O=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4ccc(F)cc4c32)c1
",5.2879999999999985,0.301944717553,2.286957778664084
"CC[C@H](C[NH2+]C)Cc1nc(C)cs1
",1.2134200000000002,0.767975972125,4.220081282466646
"Cc1[nH]c2ccccc2c1CCNC(=O)C(=O)Nc1ccc2[nH]ncc2c1
",2.65002,0.418723450636,2.3532401630214537
"CC(C)C[C@@H](NC(=O)C(=O)Nc1ccn(C)n1)c1ccccc1
",2.2622,0.833014383705,2.685635632354732
"O=C(NC[C@H]1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1
",4.5615,0.608177148714,2.9816820988445585
"O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1
",-0.4325,0.782921867334,3.569657435124244
"CC[C@@H](C)C[NH+]1CCN(Cc2ccco2)CC1
",1.0262,0.836853682666,4.206878600954576
"O=C(Nc1ccc(N2CCCC2)c(Cl)c1)C(=O)N1C[C@@H]2CC=CC[C@H]2C1
",3.3033,0.627714561801,3.2612349190755014
"Cc1ccc(Cl)c(O[C@@H](C)C(=O)OCC(N)=O)c1
",1.44422,0.830531063671,2.461296381526658
"CCCc1cc2c(c(=O)n1CCO)[C@H](c1ccccc1Cl)C(C#N)=C(N)O2
",2.66468,0.820269491814,3.1773379558343033
"CCOC(=O)[C@@H](F)[C@@H](C)[NH2+]C1CCN(C(=O)NC2CCCCC2)CC1
",1.3462,0.711636504597,3.9579375888654056
"CC(C)(C)NC(=O)NC(=O)CN1CCO[C@H](CO)C1
",-0.6962,0.660383952306,2.8176171728149164
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1OC(F)(F)F
",3.33332,0.817886867097,2.4186446130498247
"CCNC(=O)NC1(C(=O)N2CC[C@@H](OCCC(C)C)C2)CCCC1
",2.2819,0.7488513970399999,3.1026281826016837
"C[C@@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
",2.6914,0.74676107683,2.5769883770559687
"COc1ccc(S(=O)(=O)/N=c2/cc(OC)cc[nH]2)cc1
",1.3215,0.932177496607,2.57716881736946
"Cc1ccc([N+](=O)[O-])c(NC[C@@H](C)Cn2cccn2)c1
",2.84792,0.644351643758,2.8032562289481597
"CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)C1
",2.1323,0.814722497436,2.7056681991740716
"COc1cc2[nH]nc(CC(=O)[O-])c2cc1OC(C)C
",0.6511,0.870902156718,2.9022187660097245
"O=C1/C(=C/c2ccsc2)SC(=S)N1CCc1ccccc1
",4.192,0.594370508401,2.21672281337038
"CC[NH2+][C@H](C)c1cccc(OCc2cccc(C)n2)c1
",2.61332,0.8742523355830001,3.311867449306748
"CN[C@@H](C[NH+](C)C)c1ccc(C)nc1
",-0.20498,0.7175734463619999,4.057441956206638
"CN(CC[C@H]1CCCCO1)C(=O)[C@H]1C=C(Cn2ccc3ccccc32)N=N1
",3.7772,0.757856728204,3.8695725287429483
"COc1ccc(NC(=O)NCc2nc(-c3ccccc3)cs2)cc1
",4.1404,0.705995012295,1.8213011556383696
"CN(C)c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1
",4.6264,0.7526482008050001,2.782410056265281
"CCCN(CC#N)Cn1nc(N2CCCC2)sc1=S
",2.4673700000000003,0.595735657028,3.0073874050629783
"CCCOc1ccc([C@@H](C)NC(=O)c2ccnc(Cl)c2)cc1OC
",4.0234,0.739978172052,2.4382359897199386
"COc1cc(CN2CCCC[C@H](SC)C2)c([N+](=O)[O-])cc1OC
",3.3295,0.5739155157329999,2.8834365938931916
"C[C@@H]1CCCC[C@@H]1NC(=O)COc1ccccc1OCCO
",2.1314,0.8125909718850001,2.6382890505348597
"CC(C)Oc1cccnc1C(=O)N(C)CCOc1cccc(Cl)c1
",3.6732,0.7449254008409999,2.224860358525035
"CCOC(=O)Cc1csc(Nc2cccc(Cl)c2)n1
",3.6457,0.833306761768,2.0023335589091324
"C[C@@H](c1nc(-c2ccccc2)no1)[S@@](=O)Cc1cn2ccccc2n1
",3.3942,0.539448596039,3.5140850914997577
"CN1C(=O)/C(=N\Nc2cccc(C(=O)[O-])c2)c2ccccc21
",0.8427,0.86360721839,2.5522394862190154
"COc1ccc(N2CCN(C(=O)COc3cccc(F)c3)CC2)cc1
",2.5619,0.834254543608,1.7930820054074097
"Cc1nn2c(ncc3c(=O)n(CC[NH+](C)C)ccc32)c1-c1ccccc1
",1.16412,0.6097786081700001,3.1817519426861143
"Cc1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCN(c3ccccc3F)CC1)O2
",2.18242,0.8272196209110001,2.83286919259754
"CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1
",4.1041,0.642556667493,2.2867862890425936
"C=C(C)C[C@@H]([NH3+])COCCC
",0.9897,0.4604760767600001,4.164919322335951
"COC[C@@H](C)NC(=O)C[NH+]1CCc2nc(-c3cccc(OC)c3)sc2C1
",0.9108,0.7653818832260001,4.119555176871759
"CC(C)[C@H](C(=O)[O-])c1ccc(Cl)cc1F
",1.9686,0.799496064323,3.159025538835701
"CC(C)Cn1cc(CCNC(=O)NC(C)(C)C)c2cccnc21
",3.3325,0.872481957031,2.4454276850617447
"CN1C(N)=[NH+]C[C@@]12CCCSC2
",-1.4071,0.51680009452,5.574648155735242
"Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)c3nc(C)no3)CC2=O)cc1
",2.34374,0.801304285748,3.0703648742447966
"COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
",4.0749,0.197416025576,2.464604620775521
"COc1cc2cc(C(=O)N3CC[C@@H]4[NH+]=c5c(Br)cccc5=C4C3)n(C)c2cc1OC
",0.7372,0.626558821575,3.8497899543362815
"C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(F)c3)sc(=S)c2C1
",4.865469999999998,0.7458414844589999,2.9387599851275183
"CCc1ccc(C(C)(C)NC(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
",3.387,0.797836413632,2.096806304198223
"COc1ccc(C(=O)Oc2ccc(F)cc2)c(OC)c1
",3.0621,0.628203034838,1.6287863997870424
"C[C@H](CC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1ccccc1
",3.5939,0.743462070539,2.8877894391775514
"CCC[C@H](CC(=O)OC)NC(=O)c1ccc(C#N)[n-]1
",0.97708,0.782153689143,4.1025620736154735
"FC(F)SCc1ccc(CN2CCC[C@@H](c3nccs3)C2)o1
",4.5715,0.733643846128,3.248202389644577
"COc1ccc(S(=O)(=O)N[C@@H](c2nc(-c3ccncc3)no2)C(C)C)cc1
",2.8158,0.658570303823,2.7260071704092024
"CCc1c(Br)c(N)c(Br)c2nc(-c3cccnc3)oc12
",4.5594,0.616155019829,2.889070740446384
"Cc1ccc(C(=O)c2ccc(C)cc2F)c(C)c1
",3.98196,0.702446146752,1.7554427415335176
"O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@H]1c1ccccc1Cl
",5.2604,0.737805106721,2.558357367713564
"COCC[C@](C)(O)C1(C[NH3+])CCC(C)(C)CC1
",1.6024,0.778384832254,4.2423573450676075
"COc1ccc(C#N)cc1COc1ccc(O[C@@H]2CCCCNC2=O)cc1
",3.19338,0.83658848536,2.7722006303905165
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2occc2-c2ccccc2)C1
",4.4375,0.702798112359,2.47575076567583
"O[C@@H](C[NH2+]Cc1cccc2ccccc12)C1CCOCC1
",1.6907,0.885502222822,3.465227336512819
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H](C)C(=O)NCc1ccco1
",0.3351,0.665906493874,3.0461971164605486
"Cc1ccc(CC(=O)NNc2c(Cl)cccc2Cl)cc1O
",3.69322,0.7307015593080001,2.1372746549149277
"Cc1c(C(=O)NCCc2nc3c(s2)CCCC3)oc2c1C(=O)CC(C)(C)C2
",4.05092,0.8289540426719999,2.8335903343076563
"CC1=c2cc(F)ccc2=[NH+][C@H]1C(=O)NCCSc1nnc(C)s1
",-0.85288,0.56957646325,4.013983908981951
"CC/[NH+]=C(/NC[C@H](C(C)C)[NH+]1CCC(C)CC1)N1CC[C@@H](O)C1
",-1.5615,0.386943484066,5.35790742373952
"O=C(CCNc1cnc2ccccc2n1)N1CCCCC1
",2.4443,0.936287440035,2.0424287320947005
"O=C(N[C@@H]1CC[NH+](CC2CCCC2)C1)[C@H](O)c1ccccc1
",0.6836,0.7625537817550001,4.21543022017932
"C[C@H](NC(=O)N1CCCC[C@@H]1C)c1nc(-c2cccc(F)c2)no1
",3.5207,0.91181064551,3.0010219621086467
"Cc1ccc2c(c1)OCC(=O)N2Cc1nc(C(=O)NC(C)(C)C)cs1
",2.90542,0.906962879142,2.52512481477196
"Oc1ccccc1N1CC[NH+](CCCOc2ccccc2)CC1
",1.5662,0.8022703751129999,3.0963318544217984
"C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
",2.83652,0.380019825756,2.3716729338370914
"COc1ccc([C@@H](O)CNC(=O)NCc2csc(C)n2)cc1
",1.99292,0.7635866428210001,2.550932135302146
"Cn1ccc(C(=O)OCC(=O)c2ccco2)n1
",1.0528,0.591513843888,2.3175925433790194
"CCN(CC)C(=O)[C@H]1CN(Cc2ccc3c(c2)OCO3)CCN1S(C)(=O)=O
",0.7295,0.71623136878,2.938054263526612
"C[C@H](C[NH+]1CCCCC1)NC(=O)N(C)C1CCCCC1
",1.4178,0.812062936424,4.135052874407961
"CC(C)(C)c1ncc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)s1
",2.8702,0.892004195422,2.4132025136997
"C[C@H]1CN(c2ccc(NC(=O)c3ccc4[nH]cnc4c3)cc2)C[C@H](C)O1
",3.4288,0.7435199288600001,2.969612765229348
"COc1ncccc1-c1cc(C)ccc1N1CCOC1=O
",3.02222,0.859597753231,2.3305220819706296
"O=C(C1CC1)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
",3.5746,0.8199011465189999,2.2038028849149445
"Cc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1
",0.36694,0.74811449971,2.299619305281645
"CC[NH+]1CCN(CC(=O)Nc2ccc(N3CCCCC3)cc2)CC1
",0.8358,0.853147659482,2.9866409358581496
"COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCC(=O)OC(C)C)ccc34)c(=O)oc12
",4.21382,0.30506906181800003,2.617178169143939
"C[C@@H](Oc1ccccc1C#N)C(=O)NCC1CCCCC1
",3.02208,0.8948507158660001,2.469572075966914
"[NH3+][C@H](Cc1cccc(F)c1F)c1cc(Cl)sc1Cl
",3.8588,0.863139138306,3.5886415738343502
"O[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCSCC1
",1.6021,0.697084425732,5.51412280464804
"CCOc1ccc(N2C[C@H](O)CC2=O)cn1
",0.5779,0.8275963707389999,2.819574623190768
"CCC[C@@H](C)[C@H](O)[C@H](C#N)CC
",2.33328,0.6869391738449999,3.9167596139165313
"COc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)sc2c1
",3.4246,0.872980870752,2.6733596373060973
"CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O
",5.7377,0.5323546207450001,2.1162537255015947
"O[C@H](Cc1cc(F)cc(Br)c1)c1cc2ccccc2o1
",4.6105,0.724689918432,2.6770480161083667
"C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
",3.8567,0.292785604165,2.4476244233764817
"C[C@@H]1CN(C(=O)NC(=O)c2ccc(F)c(Cl)c2)C[C@@H](C)O1
",2.4381,0.8656749730419999,2.906373454902308
"C[C@H](Cn1cncn1)NC(=O)c1ccc2[nH]c(=S)oc2c1
",1.90039,0.7230074415469999,3.1553974605822974
"O=C(NCCOCc1ccccc1)c1ccc(-n2cccc2)nc1
",2.8189,0.676351930762,2.0690804746292386
"CC(C)[NH2+]Cc1ccc(O[C@@H](C)C(N)=O)cc1
",0.411,0.768347835361,3.4733897196495467
"N#CCSc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1
",4.34708,0.816420224214,2.0291356673682834
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)NC2CCCCC2)C1
",1.7117,0.7322169170049999,4.2210394124951165
"CCOc1cccc(C2=C[C@H](C(=O)N/N=C/c3ccc(OC)cc3)N=N2)c1
",3.4195,0.591044341684,3.168255659976316
"CN(C)C(=O)c1ccc(N[C@H]2CCC[C@@H]([NH3+])C2)cc1
",1.3534,0.873066026191,3.4017230756037002
"CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1
",2.1261,0.7070457974600001,2.1621519794644666
"Cc1nc(C2CCN(S(C)(=O)=O)CC2)c2cccnc2n1
",1.47222,0.847877723608,2.5633883401192623
"C[C@@H]1CCCc2sc3[nH]c(=S)[nH]c(=O)c3c21
",3.08699,0.699126408496,3.5406084693446136
"c1ccc2c(c1)CCCN2[C@H]1CCC[NH2+]C1
",1.165,0.757602771163,3.7090371231907673
"C=C(CC)C[C@@H](Cc1ccccc1Br)C(=O)[O-]
",2.714,0.753698834147,3.3688000875425246
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCc1ccc(OC(C)C)cc1
",4.32054,0.569828754994,2.154936748401905
"Cc1ccc(C)c(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1
",4.30134,0.587112022784,2.1755749700899827
"CC(=O)N(CCC[N+](C)(C)C)C[C@H]1[C@H](C)C=C(C)C[C@H]1C
",3.1696,0.536565714505,4.062022629403753
"NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1
",1.5104,0.900970345048,1.955632998188641
"Cc1cc(=O)n2c(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)csc2[nH+]1
",3.07284,0.521143145513,3.3752926888758217
"Cc1cccc(N2C[C@@H](C(=O)NCCCc3nnc(N)s3)CC2=O)c1
",1.53062,0.769011876054,2.7849185541165866
"C[C@H]1CN(CC[C@@H]2CCC[C@]2([NH3+])C(=O)[O-])C[C@H](C)O1
",-0.9836,0.7472913789569999,4.721383446569655
"CC(C)Cn1ncc(C(=O)O[C@@H](C)C2CC2)c1C1CC1
",3.3718,0.7338419765530001,3.1229829688749
"CCc1ccc([C@@H]2CCCCCN2C(=O)Nc2cnn(C(C)(C)C)c2)o1
",4.9427,0.808846840448,3.139182718444137
"C[C@H]1CCC[C@H](NC(=O)N2CCCC[C@@H]2C)C1
",3.1491,0.7372628230399999,3.0542708006023505
"CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CC2
",2.5848,0.541215386674,4.213882665589761
"CC(C)C[C@@H](C[NH+](C)C)Nc1ccc(C(N)=O)cn1
",0.1516,0.674029684132,3.7778397972493063
"C[C@@H]1Cc2ccccc2N(S(=O)(=O)c2cccc(Cl)c2C#N)C1
",3.5991800000000005,0.8133132982060001,2.8741466900470383
"CC[C@H]1CC[C@H]([NH+]2CCC(C(=O)NCc3ccc(OC)cc3)CC2)C1
",2.185,0.8324480385199999,3.926963358096176
"O=C(NCc1cccs1)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O
",4.0897,0.519473094354,2.201981903637023
"CCCNC(=O)NCC(=O)N1CCC(Cc2ccccc2)CC1
",2.1769,0.8472613577439999,1.953760751994814
"NC(=O)c1nn(-c2ccccc2)nc1N
",-0.0516,0.735301928795,2.2801034484742466
"O=C(C[N-]C1=NC(Cl)=N[C@H]2N=CN=C12)NCCN1CCOCC1
",-0.3756,0.7161767308939999,4.531450191769197
"CC(C)(C)c1csc(CC2(O)CCC(C(F)(F)F)CC2)n1
",4.4667,0.834008657972,3.0345312577948063
"O=C(NCCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccnc1
",2.3864,0.6266692822469999,2.200916620984552
"O=C(OCc1nc2ccccc2[nH]1)c1cnc(-c2ccccc2)s1
",4.0434,0.550756572335,2.1907160109239303
"COc1ccccc1NC(=S)NC(=O)COc1ccccc1
",2.5872,0.828332036769,1.6886068736702744
"NC(=O)[C@H]1CN(C(=O)Nc2cc(-c3ccccc3)on2)CCO1
",1.0596,0.8912203782700001,2.8059365501869
"C[NH+](C)CCN(C(=O)c1cnc2ccccc2n1)c1nc2ccc(Br)cc2s1
",2.7933,0.497818164347,3.1240848523549705
"Cc1ccccc1-c1cc(NC(=O)CS(=O)(=O)C(C)C)n(C)n1
",2.15722,0.910770529756,2.4105348101946777
"c1cc(CN2CCCC[C@@H]2c2ccncn2)ccn1
",2.5988,0.8417030035359999,2.7615552533102736
"COC(=O)c1ccc(CNC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1
",3.8474,0.463283349899,2.2668869128813025
"COC[C@H](C)NC(=O)c1ccc2oc(C(C)C)nc2c1
",2.7159,0.907276160054,2.658432292884223
"CC(C)c1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1
",2.7097,0.8838305471150001,1.7178141264175275
"C[C@@H]([NH2+]C1CCC([NH3+])CC1)c1nncn1C
",-1.0074,0.726700571335,5.191636161652307
"Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\[O-])c1occc1-c1ccccc1
",1.7927400000000002,0.526442893231,2.95029404554119
"COc1cc([C@@H]2Nc3c(ccc(Cl)c3C)[C@H]3C=CC[C@@H]32)cc(OC)c1OC
",5.5007199999999985,0.685118803929,3.4478323061058886
"CCC(=O)Nc1ccc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)cc1
",3.7353,0.770031709681,2.588650801686935
"CC(=O)N[C@H](C(=O)Nc1cccc(Oc2ccccc2)c1)C(C)C
",3.5781,0.831501410505,2.190193509811788
"COc1ccc(CN(C)C(=O)C[NH2+]C(C)C)cc1OC
",0.634,0.8121539304979999,2.815764513340156
"CCc1noc(Cn2cnc3c([nH]c4ccc(F)cc43)c2=O)n1
",2.0106,0.627807279989,2.5603355771696386
"C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)[C@@H]1C
",3.3285,0.787147368242,2.996299099140913
"COc1ccccc1O[C@H](C)CNC(=O)NC(C)C
",2.1701,0.831983813132,2.3529727245030467
"C[C@@H](NC(=O)N(C)C[C@@H]1CCOC1)C(C)(C)C[NH+](C)C
",0.2235,0.751882801893,4.4564778810265
"CC[C@H](C)OC(=O)Nc1ccccc1
",3.0336,0.791923636038,2.0924653134162305
"CC(C)c1nnc(NC[C@H]2CCC[NH+](C)C2)s1
",0.9981,0.855186030107,4.570330626837013
"COCCN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1=O
",1.8612,0.8866076312510001,2.4336680569975027
"Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3[NH2+]Cc2ccc(F)c(F)c2)c1
",3.90834,0.71982039479,3.6680512105795575
"O=C(Cn1ccc(=O)c2sccc21)c1ccc(OC(F)F)cc1
",3.5473,0.654218089185,2.478855512618805
"COc1ccc(/C=C/C(=O)NCc2n[nH]c(=O)[nH]2)cc1F
",0.5753,0.714979042337,2.619939317954985
"CCc1nc([C@@H](C)Nc2ccc(C(=O)Nc3nncs3)cn2)cs1
",3.3774,0.6864199131800001,3.1070930655448286
"CO[C@@H](C(=O)NCc1ccccc1Oc1ccccc1)c1ccccc1
",4.4828,0.655456873742,2.2799947061320065
"CCN(CC(=O)OC)C(=O)C1[C@H]2CCCC[C@@H]12
",1.4441,0.704502617334,3.346054065741467
"C[C@@H]1CN(CCC2CC[NH+](Cc3ccc(N4CCCC4)nc3)CC2)C[C@@H](C)O1
",1.976,0.813510624093,4.160906767895518
"Cc1cncc(NC(=O)C(=O)NCc2cc[nH+]c(N3CCCCCC3)c2)c1
",1.83942,0.811620736389,3.1575224115421636
"Cc1ccc(C(=O)N[C@@H](C)c2cc(C)sc2C)c(F)c1
",4.30346,0.8599959815360001,2.515206045797976
"CCC[NH2+]C[C@H](C)[C@@H](C)[NH+]1CCC2(CCCCC2)CC1
",1.6136,0.6969468443729999,5.8289357453153485
"CC(=O)NCCNC(=O)N(C)[C@@H](C)C1CC1
",0.5624,0.687227134687,2.7984823154984597
"CCOC(=O)c1oc2ccc(Cl)cc2c1NC(=O)C[NH+]1CCCCC1
",2.2702,0.7987737619069999,3.4631864474442478
"CN(Cc1cnn(C)c1)C(=O)C(=O)Nc1ccccc1Br
",1.7797,0.863820944525,2.31436934987514
"OCCC#Cc1ccsc1CSC[C@@H](O)CO
",1.0684,0.6871161111290001,3.4899158066060685
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([O-])n(-c2ccccc2)c(=O)n1
",2.457,0.7379549785709999,2.5598442310531957
"CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3Oc4ccccc4O[C@H]3C)c2C(=O)OC)C1
",3.2163,0.688275030067,3.3355219412385453
"Nc1nc(NC2CC2)cc(-c2ccccc2CN2CCOCC2)n1
",2.1323,0.880172616812,2.308648188605403
"COCCOc1c(Cl)cc(NC(=O)N2CC[C@@H](C)[C@@H]2C)cc1Cl
",4.2808,0.764124700236,3.083391180607653
"CCC[C@H]1C[C@@H]1NC(=O)CNC(=O)NC
",0.2202,0.6262183509100001,3.1839764320930564
"Cc1nnsc1C(=O)Nc1sccc1C#N
",2.032,0.8883166895460001,2.604148475348332
"CC(C)(CNC(=O)NCC1(N2CCOCC2)CCCCC1)C(N)=O
",0.8322,0.6777706829699999,2.7558045605916264
"COc1cc(Cl)ccc1C(=O)NNC(=O)NCC1(C)Cc2ccccc2C1
",3.0977,0.6962859816979999,2.503140941595106
"COc1ccc(NC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1
",4.3496,0.571296619276,2.7319193283654637
"CCN[C@@]1(C#N)CCC[C@H]([NH+]2CCC(C)(C)CC2)C1
",1.50578,0.818743560229,5.078322495052178
"O=C([O-])c1cc(N2CCN(c3ccc(F)cc3)CC2)ccc1NC(=O)C1CCCC1
",2.6445,0.817418766251,2.3679976463338974
"CC(C)(C)OC(=O)N1C(=O)CC12CCOCC2
",1.703,0.610463628721,3.332872328345198
"Cc1ccccc1NC(=O)CSc1nnc(NC2=NC(=O)CS2)s1
",2.61862,0.768583292469,2.497365245461591
"Cc1ccc(Br)cc1NC(=O)C(=O)NCC1([O-])CCC1
",1.09522,0.8193722426860001,2.735177333852976
"CCOc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2
",4.5538,0.568131341606,2.6339989957836405
"Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccnc1
",5.13102,0.372418771498,2.1150326534278463
"Cn1cc(C#N)c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)n1
",1.51558,0.677123370474,3.2978709322522226
"Cn1cnc(S(=O)(=O)NCC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1
",0.123,0.81868354447,3.656513084565346
"COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C
",3.69202,0.464566799946,2.036820693190217
"CCOCc1cccc(NC(=O)[C@@H]2COc3ccc(F)cc3C2)c1
",3.552,0.890624031061,2.5478990856117183
"O=C(Cc1ccccc1F)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",0.9593,0.7783919991150001,2.6850606011889475
"Cc1ncccc1C(=O)Nc1cnccc1C(=O)[O-]
",0.40082,0.875787804419,2.5669377679076817
"CCN[C@H](c1cccs1)[C@@H]1C[NH+]2CCN1CC2
",-0.0186,0.808112518548,5.5722239026026985
"C[NH2+][C@H](C)c1cnc([C@@H]2C[NH+]3CCN2CC3)nc1C
",-1.70558,0.7248406814499999,6.337964213004608
"CCC[NH+](C1CC1)[C@@H]1CC[C@H]([NH2+]C)C1
",-0.442,0.620321294023,6.382567200903638
"Cc1nn(C)c(C)c1OS(=O)(=O)c1cccc(Br)c1
",2.56714,0.800741765607,2.4011349163751947
"CC(C)[NH+]1CCC[C@@H](CNC(=O)NC2CCCCCCC2)C1
",2.1018,0.734445807564,3.972504435150245
"Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1C(F)(F)F)C2
",3.275,0.782903731256,3.181245519947142
"Cc1ccc(Cn2c(CCCC(=O)NC3CCCCCC3)nc3cccnc32)cc1
",4.94972,0.542856973828,2.2012023544165107
"CC[NH+](Cc1cc(N)ccc1OC)CC(C)(C)O
",0.4531,0.658775338627,3.99072234306512
"CCOc1ccc(-c2nc(C(=O)Nc3nc(C)no3)cs2)cc1
",3.15252,0.761959849217,2.3090992135332744
"CCOc1ccccc1NC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1
",4.4783,0.622172640178,1.9544744133864749
"C[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C1CC1)CC2)C(=O)N(C)Cc1ccco1
",4.5896,0.496655703941,3.157006239719236
"COc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)c1
",4.8251,0.451615128686,2.313575023467472
"CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]1COc2ccccc2O1
",2.7322,0.873311546851,3.055981707239336
"CC[C@@H](c1ccncc1)[NH+](C)CC(=O)NCc1cc(F)cc(F)c1
",1.642,0.815492285098,3.9177990877924436
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(-n3nccn3)cc2)C1
",-0.6124,0.672855438345,3.98725379688274
"CN(Cc1ccccc1-c1ccccc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
",4.9793,0.573225288468,2.2088901962465
"C[C@@H](C(=O)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1)n1cncn1
",1.9328,0.8428421363770001,3.3594929734807906
"COC(=O)c1cc(CNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)ccc1OC
",2.0652,0.5950459055039999,2.07544953690584
"COC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[NH+](Cc2ccccc2)C3)cc1
",2.79988,0.603767028691,3.5117704737438817
"Cc1cccc(NC(=O)N[C@@H]2COc3ccccc3C2)c1C
",3.42864,0.8733597750480001,2.470960494040181
"C[C@H](CCO)N(Cc1ccccc1)S(=O)(=O)c1cncc(F)c1
",2.1825,0.8425668855249999,2.8602507765855005
"CCN(Cc1ccccn1)C(=O)CSc1nc(C)c(C)c(C)c1C#N
",3.41434,0.728498390877,2.521466620792028
"CC(C)[NH+](CC(N)=O)CC(=O)N(C)c1ccc([N+](=O)[O-])cc1
",-0.6638,0.536242860516,3.7971227145782636
"CC[C@@H](CSC)N(C)C(=O)/C=C/c1cn(C)c2ccccc12
",3.7915,0.7347848024629999,3.17898708384382
"Cc1ccc(C(=O)Nc2ccc3[nH]c(C)c([C@H](c4ccccn4)N4CCOCC4)c3c2)cc1
",4.85364,0.445033804818,2.839000847086707
"CC1(C)CN([C@@H]2CCCc3ccc(Br)cc32)CC[S@]1=O
",3.6694,0.7447022078319999,3.8177320381900905
"COc1ccc(CN(C(=O)NCc2cccnc2)C2CC2)cc1
",2.9644,0.883547050067,1.9536579547920176
"CN(CC#N)CC(=O)N(CCC(N)=O)c1ccc(F)cc1
",0.48948,0.7554921001710001,2.4570266163835868
"Cc1cc(NC(=O)N2CCC[C@H]3CCC[C@H]32)ccc1N1CCSCC1
",4.34462,0.817114063624,3.107326819634636
"Cc1cc(C(=O)Nc2ccccc2-n2ncc3c(=O)[nH]cnc32)no1
",1.65752,0.591977236504,2.5567416207920264
"CCC(=O)Nc1cc(NC(=S)NC(=O)C(C)(C)C)ccc1C
",3.20262,0.736577622674,2.0963772033406034
"CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Cc1cnn(C)c1
",0.3199,0.811151609014,2.8580063734686068
"Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1Cl)C(C(N)=O)=C(N)O2
",3.01402,0.7217326883290001,2.933264053000295
"Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)s2)cc1
",3.33502,0.8728521636059999,1.9885893621495363
"C[C@@H](CC(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)C(C)(C)C
",2.1381,0.722815045733,2.8046163878680237
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)noc3C)CC2)c1C
",2.67182,0.780801781247,2.4209940062011253
"CCc1nn(C)cc1CNC(=O)N1CCC[C@@H]1c1ccc(C(C)C)cc1
",4.1526,0.842816699859,2.882818334882492
"O=C(Nc1cccc(Cl)c1)Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2
",5.1253,0.544881995768,2.189272780502055
"O=S(=O)(Cc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=CN2
",1.803,0.928936085154,2.71915040433316
"O=C(C[NH2+]C1(c2ccc(Br)cc2)CCOCC1)Nc1ccccc1C(F)(F)F
",3.6757,0.699339965478,3.1685401639421165
"O=C(NNC(=O)c1nccc2ccccc12)c1ccc(-n2cnnn2)cc1
",1.2853,0.5388473835459999,2.2330749394426963
"Cn1cccc1C(=O)NNC(=O)c1cc2ccc(Cl)cc2[nH]1
",2.2346,0.635479704067,2.3279429601644246
"CCCC1(CNC(=O)C2C[C@H](C)O[C@H](C)C2)CC1
",2.8865,0.811353013373,3.6311681926344006
"CN(CC(=O)OC1CCN(CC(F)(F)F)CC1)C(=O)c1ccccc1
",2.3285,0.759360858328,2.279772975307077
"CC[C@@H](NC(=O)Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1CCOCC1
",2.1174,0.8573455334350001,2.7207133536832178
"CCN(CC)C(=O)CCCNC(=O)N1CCC[C@@H]1C1CCCCC1
",3.3893,0.709857021355,2.742980445045124
"Cc1ccc([C@@H]2CCCC[C@@H](C)C2=O)s1
",3.91932,0.636207796266,3.348868042921252
"Cc1cc(Cl)cc(C)c1OCC(=O)Nc1ccc(F)cc1
",4.11344,0.8878155732430001,1.7526834082305776
"Cc1ccc(OCCN(C)[C@H]2CCOC2=O)cc1
",1.62112,0.749753807609,2.67844157383435
"Cc1cc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccsc3c2=O)ccc1F
",4.38782,0.4349251329300001,2.91886705435428
"CC(=O)Nc1c(C)nn(-c2ccc(Cl)cc2)c1N1CCC(C(=O)NCCc2ccccc2)CC1
",4.36782,0.504877467087,2.3165852161343583
"CC(C)C[C@@H](NC(=O)NC(C)C)C(=O)N1CCc2nnc(-c3ccccn3)n2CC1
",1.8471,0.756886163339,3.003814466294912
"C[C@H]1CCC[C@H](NC(=O)CN2C(=O)c3ccccc3CS2(=O)=O)[C@@H]1C
",1.9131,0.8933273661069999,3.497769752597301
"CCS(=O)(=O)c1ccc(Cl)cc1NC(=O)CCc1nc(-c2cccnc2)no1
",3.1499,0.615095164979,2.3561652856558464
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.1719,0.759643646224,1.8901247310687896
"CC(C)(C)OC(=O)N1CCC[C@H]([NH2+]Cc2cnc(C3CC3)s2)C1
",2.4834,0.916584771703,3.936828180431654
"C[C@@H]1C[C@@H]1C(=O)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1
",3.155,0.589121260525,2.9911197639194977
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)N[C@@H]1C[C@H]1c1ccccc1
",2.095,0.892983312038,3.4973184654650264
"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N(C)Cc1ccccc1
",4.7795,0.615007591154,2.151787944998404
"NC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
",1.3843,0.272805422594,2.6657207776447507
"CC(C)Sc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1
",3.9818,0.362924602091,3.2137916310422487
"O=C(COC1CCCCC1)NC1CC[NH+](CCc2ccncc2)CC1
",1.1369,0.7883355691949999,3.406224624950031
"O=S(=O)([N-]c1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)c(C(F)(F)F)c1
",5.2958,0.4616644179300001,3.1593248193190138
"CC(=O)N1CCN(c2ccccc2C[NH+](C)[C@H]2CCCc3nc(C)sc32)CC1
",2.21232,0.859456977563,4.01236928196681
"Cn1cc(C(=O)[O-])c(C(=O)Nc2[nH]ncc2-c2ccc(Cl)cc2)n1
",1.0794,0.7441043396789999,2.9036008866536225
"CCCC[C@@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O
",3.87442,0.365666305264,3.4316752032050597
"Cc1cccc(CN2CCCN(c3ccc(C(=O)NCC[NH+](C)C)cc3)C2=O)c1
",1.70162,0.7558039061920001,2.8273024449733835
"C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)C1=O
",-1.6515,0.428641959721,4.3088794080124435
"CSCc1ccnc(NCc2[nH]c(-c3ccccc3)c[nH+]2)c1
",3.3659,0.719718419963,3.2872156648790645
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)C2
",4.0324,0.7263129919779999,4.232734962299924
"N#Cc1ccc(C[NH+]2CCCN(c3ncc(C(N)=O)cc3Cl)CC2)cc1
",1.00078,0.851975906232,3.8519454501959096
"COc1cccc(/C(C)=C/C(=O)N2CCC[C@H](CNC(C)=O)C2)c1
",2.4732,0.8432921392530001,2.7027161274926144
"Cc1noc(C)c1C[NH2+][C@H](C)[C@H](C)C(=O)[O-]
",-0.87066,0.7409111242309999,4.7847768060590745
"CCOC[C@@H](C)[NH2+][C@@H]1CCN(C(C)C)C1=O
",-0.0159,0.7160558283840001,4.535788996194519
"Cc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
",2.61548,0.756841400564,2.031925507260695
"CN(CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)S(=O)(=O)/C=C/c1ccccc1
",1.1984,0.77162371543,3.0382380779106697
"Cc1ccc(SC2(C(=O)N3CCC[C@@H](C(N)=O)C3)CCCC2)cc1
",3.1238200000000003,0.898929170257,3.06031392920802
"CCN(Cc1cccc(NC(=O)[C@H](C)c2ccc3ccccc3c2)c1)C(C)=O
",4.9504,0.635370769055,2.5107964967894207
"COc1ccc(NCC(=O)N/N=C\c2cccs2)cc1
",2.3189,0.63435303456,2.0454685805373263
"Cc1n[nH]cc1CN(C)[C@H](C)Cc1ccsc1
",2.84262,0.877060258981,3.5399206142983766
"Cn1ncc2c1CCC[C@@H]2[NH2+]C[C@]1(O)CCc2ccccc21
",1.1949,0.905298633501,4.253719613721674
"O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
",2.3663,0.453797321452,2.264607036241207
"Cc1ccc(NC(=O)N2CCC[C@H](CO)C2)cc1Cl
",2.88462,0.8692989931749999,2.375008908493223
"O=C(c1[nH]nc2c1CN(C(=O)C1CC1)CC2)N1CCCCC1
",1.3305,0.905753652666,2.609976104439504
"C[C@H](N[C@@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1)c1cccc(O)c1
",2.3274,0.797594173791,4.417441180029835
"COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2Cc2ccco2)cc1OC
",3.6238,0.379532933545,3.193119690701613
"C[NH2+][C@H]1CCCN(CC(=O)c2cnccn2)C1
",-0.6831,0.732835303354,3.865130092320354
"c1ccc(OCC[NH+]2CCN(c3ccccc3)CC2)cc1
",1.4705,0.903659755646,2.9700853786739287
"O=C(Oc1ccc2nccnc2c1)C(C1CC1)C1CC1
",2.9714,0.625444074387,2.608385431018968
"O=C1CC[C@H](C(=O)N2CCC(Cn3cccn3)CC2)CN1CC1CCCCC1
",2.9406,0.774617100626,2.9908665255257367
"CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1
",4.379,0.5719068309359999,2.345028356499148
"CSc1nn(-c2ccccc2)c(-c2ccc(OC(F)(F)F)cc2)c1C#N
",5.03148,0.575523878562,2.441014315596433
"CC(C)[NH2+]Cc1cccnc1N1CC[NH+]2CCC[C@@H]2C1
",-0.5793,0.8039593163009999,5.338044163995321
"CC(C)[NH+]1CCC[C@@H](C(=O)NC(C)(C)c2nnc(N)s2)C1
",0.1749,0.7588320347740001,4.794026896197857
"CC(=O)Nc1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1
",1.1046,0.87821146815,1.8754545328799388
"O=C(Nc1nc(-c2cc3ccccc3o2)cs1)[C@@H]1COc2ccccc2O1
",4.3348,0.5502283745650001,2.7736926866035336
"C[C@H](Nc1ccc2c(c1)OCCO2)[C@H](C)C(=O)[O-]
",0.6442,0.86439595437,3.452928855603754
"CC(=O)Nc1c(C)cc(NC(=O)c2cc(C)nc3c2c(=O)[nH]n3C)cc1C
",2.39756,0.660462811578,2.5347948764850177
"Cn1ccc(CNC(=O)c2cccc(-c3ccoc3)c2)c1
",3.2151,0.785149624442,2.2842625359428883
"COc1ccc(C[NH2+]CCOc2cccc(F)c2)cc1
",1.9767,0.789008709639,2.728301206532022
"CCC1(C(=O)Nc2[nH]ncc2/C(N)=N/O)CCCC1
",1.4131,0.287797367763,3.0712434282850403
"Cc1ccc(/C=C/C(=O)n2nc(N)c3ccccc32)o1
",2.87352,0.7187692702740001,2.549799196201155
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(-n2cccc2)nc1
",1.9053,0.8600623934270001,2.9298631929702896
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
",1.32,0.782245647389,3.792170830886926
"Cc1ccccc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1
",2.38402,0.742506584811,3.066293845372023
"COc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
",2.62452,0.849268206672,2.884628265943788
"COc1ccccc1OC(=O)c1ccc(OCC(C)C)cc1
",3.9492,0.577937730496,1.6560382455242255
"CNS(=O)(=O)c1ccc(N(C)Cc2ccc(O)cc2)c([N+](=O)[O-])c1
",1.8449,0.610477926214,2.233080141268124
"O=C(NC1CC1)[C@@H]([NH2+]Cc1ccc2c(c1)OCCO2)c1ccccc1
",1.5411,0.846906666113,3.336477594767235
"CC[C@@H](C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1
",3.8872,0.813993055596,3.3966604156932863
"CCC[C@H](O)c1cc2c(cc1NC(=O)c1ccco1)OCCO2
",3.1366,0.873328977242,2.8363561306064784
"Cc1cc(S(=O)(=O)N2CCN(c3ccc(-n4ccnc4C)nn3)CC2)c(Cl)cc1Cl
",3.0968400000000003,0.57926297429,2.568034472298629
"COc1ccc(F)c(NC(=O)N[C@@H](C)c2cc(OC)c(OC)cc2F)c1
",3.8733,0.788037181007,2.4970445863851847
"Cc1cccc(N2CCN(C(=O)NCc3ncn(C)n3)CC2)c1C
",1.46374,0.935571795849,2.4561769216370766
"Cc1[nH+]c[nH]c1CSCCNC(=O)C[C@@H]1CCc2ccccc21
",2.60672,0.764600429117,3.807145484536131
"COC(=O)c1ccc(CN[C@H](c2ccccc2)c2ccc(F)cc2)cc1F
",4.6306,0.617155573353,2.3817075542359016
"COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
",3.4874,0.6111552022919999,2.7574389423539234
"COc1ccc2cc([C@@H]([NH3+])CO)ccc2c1
",1.1237,0.821327859808,3.0607561616523062
"CC(C)Oc1cccc(/C=C/C(=O)NCc2cc(C#N)ccc2F)c1
",3.81418,0.7896862572840001,2.2387222251876335
"Cc1ccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c(C)c1
",4.15204,0.681871694954,2.796406317964493
"Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2[nH]1
",2.65142,0.727767699588,2.4320416703358063
"Cc1cccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccccc3)n2)c1C
",2.59484,0.753537578905,2.2301184719594787
"CCC[NH2+][C@H](Cc1ccc(C)cn1)c1cc(Cl)ccc1F
",3.43972,0.851947844152,3.6644337839199768
"CCCN(CCO)C(=O)Nc1cccc(OC)c1
",1.9314,0.81761407315,1.865952964453454
"Cn1cnc(S(=O)(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
",0.8392,0.60688077732,2.35060203475925
"CCc1cccc(C)c1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1
",4.41712,0.364820256944,2.2642715149278185
"Cc1cscc1[C@H](Br)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
",3.07062,0.543949707391,3.3031394707063995
"Clc1ccc(NCc2n[nH]c(-c3ccccc3)n2)cc1
",3.7372,0.745219644543,2.045099889263668
"C[C@H]1CC[C@@H]([NH2+]Cc2cccc(OCC(F)F)n2)C1
",1.9775,0.863525250464,4.3949219628799465
"CN(CC(C)(C)O)C(=O)c1n[nH]cc1N
",-0.1652,0.6689499049600001,3.3654230596323185
"CCCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
",3.6017,0.8369600894820001,3.7242883463283634
"CC(C)[C@H](CC(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1)c1ccco1
",3.378,0.742652192261,3.713005543797996
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)c1ncccc1F
",2.8216,0.8654420335449999,2.716846286493228
"CCc1nc(C)c([C@H](C)[NH2+]CC2(C3CC3)CC2)s1
",2.82852,0.8361062185770001,4.2797285440070345
"Cc1noc(C)c1[C@H](C)NC(=O)N[C@H](c1ccccc1F)C1CCCC1
",4.72224,0.775497379435,3.2784762004242887
"Cn1cnn(-c2ccc(N[C@@H]3CCN(C4CC4)C3=O)cc2)c1=O
",0.7462,0.919078762522,3.0804229622363866
"COC[C@]1(C)CC(=O)NC(=O)[C@H]1CC(C)C
",1.3479,0.745546159171,3.881166915949184
"COC(=O)c1cc(C)ccc1NC(=O)[C@@](C)(N)C(F)(F)F
",1.99982,0.841181882195,2.861544127248964
"Cc1nc(CS(=O)(=O)CC(=O)N(C(C)C)C(C)C)no1
",0.93822,0.787503467986,2.8435838427287163
"COc1ccc(-c2nnn(CC(=O)Nc3ccccc3SC)n2)cc1
",2.7093,0.681644124078,2.086797390022797
"NC(=O)c1ccsc1NC(=O)COC(=O)c1n[nH]c2ccccc12
",1.5188,0.610467631118,2.2676798628135484
"COc1ccc(CNC(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)cc1
",4.57762,0.5519343389019999,1.7066747454322542
"CC(=O)C1=C(C)[C@H](C(=O)N2CC[C@@]3(CCC[NH+](Cc4ccc(F)c(F)c4)C3)C2)C(C)=N1
",2.3159,0.798416367213,5.28015585017085
"NC(=O)CNC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
",1.6439,0.752987206641,2.5887376538708224
"CCOC(=O)C1=C[C@H](c2ccc(C)nc2)ON1
",1.4129200000000002,0.809521231697,3.4693600373752997
"Cc1nn(C)c2c(N3CCCCCC3)nc(C3CC3)nc12
",2.92952,0.843341775094,2.4999759281244778
"N#CC1=C(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)S[C@@H]2CCC[C@H]12
",3.57548,0.613757111311,3.426961385455857
"CCC1=[N+](CC(=O)c2ccc(OC)cc2)CCn2c(C)ccc21
",2.91322,0.623007083782,2.9335056901335967
"CC(C)c1ccc(-c2noc(CNc3ccccc3C(=O)N3CCC[C@H](O)C3)n2)cc1
",4.069,0.601629667007,2.731667275818211
"O=C(COc1nncc2ccccc12)NCc1ccc(Cl)cc1
",2.9784,0.774427195387,2.030933802824581
"O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccc(F)cc1
",3.6162,0.423832653523,2.1748311504142834
"CCCCC[C@@H](O)[C@]1(C[NH3+])CCOc2ccccc21
",1.89,0.775704627168,3.853527091085075
"O=C(CCCn1cnc2ccccc2c1=O)Nc1nnc([C@H]2CCCO2)s1
",2.5184,0.698944992659,2.8834019636239816
"CCOC(=O)c1nc(CC)oc1NC(=O)c1ncn(-c2ccccc2)n1
",2.2467,0.6763691047679999,2.7019172233513937
"COc1ccc(OC)c(NC(=O)C[C@H]2Sc3cc(OC)ccc3N=C2O)c1
",3.8035,0.758500232844,2.9210083849840998
"CCOC(=O)CN(C)C(=O)[C@@H]1CCC[NH+]1Cc1ccccc1
",0.2554,0.785412432297,4.059226235930112
"C[C@@H](O)[C@H](C)C1(C(=O)[O-])CCCCCC1
",1.0938,0.7233444251860001,3.927171779184988
"COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)n(CCCC(C)C)c(=O)[nH]c1=O
",1.9554,0.680729998248,3.2024523157122498
"CCOC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O
",1.0167,0.666873004779,2.3962666984786285
"Cc1ccc(C)c(NC(=O)c2cc(=O)oc3cc(OC(C)C)ccc23)c1
",4.44934,0.6748033085940001,2.0812852586944306
"COc1cccc(CN(Cc2ncccc2C)C[C@H]2CCCO2)c1
",3.57982,0.7596500047689999,2.621525765019268
"CCN(CCS(C)(=O)=O)Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2
",2.1149,0.720175190552,2.650576973983771
"COc1cc(CCNC(=O)N2CCC(O)CC2)ccc1OC(F)F
",2.0054,0.832307170035,2.180261277009538
"COc1ccc2nc(NC[C@@H](C)CSC)sc2c1
",3.7159,0.850765986823,2.761323021798152
"C[C@@H]1C[NH+]=C(N2CCN([C@H](C)c3ncc(C(C)(C)C)o3)CC2)S1
",1.2226,0.889854073643,4.494186510277981
"CCc1ccccc1OCC(=O)NC1(C(N)=O)CCCC1
",1.5421,0.8413077385719999,2.2202618733656774
"CC[C@@](C)(CO)NC(=O)c1csc(I)c1
",2.2435,0.8289455498,3.444371958954044
"CCC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1
",2.19938,0.8372286097689999,2.526828937520799
"CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(C)cc1-2
",4.2748,0.563530882298,3.2167666059199953
"CCC[C@H]([NH2+][C@@H]1CCO[C@]2(CCSC2)C1)C1CC1
",2.1832,0.831038996225,5.592691798513306
"COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccco1
",0.2079,0.600339947744,3.6365378289753583
"O=[N+]([O-])c1ccccc1Cc1ccccc1
",3.1856,0.5716482753109999,1.5602514853817766
"Cc1cc(N)cc(C)c1S(=O)(=O)N(C)[C@H](C)C(C)(C)C
",2.9407400000000004,0.8647083642319999,2.945531789387718
"CCCC1CCC(NC(=O)N(C)[C@H]2CC[NH+](C)C[C@@H]2C)CC1
",1.9098,0.822496360548,4.44465333256898
"Cc1cccc([C@@H]2C(=O)NC(=O)C[C@@]23CCCOC3)c1
",1.92192,0.8000460872849999,3.9016701582708144
"Cc1nc(C2(NC(=O)NC[C@H]3C[C@H]3c3ccccc3)CCCC2)no1
",3.25022,0.8612941155930001,3.384621656304817
"O=C1CC[C@@H](COC(=O)C2(c3ccc(Br)cc3)CC2)N1
",2.3025,0.858853431479,2.988329855321785
"COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1OC
",3.1969,0.600139156084,3.3377034797000844
"C=CC[NH+](C)C[C@]1(O)CCCN(CCC2CCCCC2)C1=O
",1.011,0.699253655493,4.276349560992147
"CCC[NH2+][C@@H](c1ccc(CC)s1)[C@@H]1CCO[C@@H]1C
",2.75,0.838739586381,4.812884011269547
"CC(C)[C@@H](Sc1nccc(C(F)(F)F)n1)C(=O)N[C@H](C)c1ccccc1
",4.4895,0.564215992329,3.145404964579292
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1
",3.9389,0.401642046151,3.0481968260163788
"CC(C)CO[C@@H](C)c1noc(CN2CCO[C@H](c3cccc(F)c3)C2)n1
",3.5158,0.732946044752,3.359850395166977
"COc1cc(CN(C)C(=O)c2oc(C)nc2C)ccc1OC(F)F
",3.17364,0.796479576029,2.4960931590196047
"CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(Cl)c1
",4.5835,0.77002630888,2.7935580609098896
"CCO[C@@H]1C[C@H]1C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.8834,0.827877578374,3.845765990948353
"CCCc1nn(C)c(NCCc2ccc(F)cc2C)c1N
",3.05692,0.849435967995,2.429705424145697
"Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[C@@H](c4ccccc4)C3)C2=O)cc1
",4.60242,0.484864754151,2.6916672646593387
"COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)c1
",4.2371,0.420759564984,2.097222779185234
"Cc1cccc(C)c1OC[C@@H](O)CN1CCN(CC(N)=O)CC1
",0.14604,0.766500273937,2.560689238123961
"O=C(c1cncs1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1
",4.1503,0.470466576121,2.5445578702489944
"Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2cc(C(C)C)nc(N)n2)c1C
",3.47574,0.6926332194570001,2.9632101160815214
"CCn1cc(-c2cc(C(=O)N(C)Cc3ccc4c(c3)C[C@H](C)O4)no2)cn1
",3.1536,0.683869833444,3.0900192425475907
"CSC[C@H](C)N(C)S(=O)(=O)N1CCc2ccccc2C1
",1.9728,0.8386947699339999,3.0385041809961097
"Cc1cc(C)nc([C@@H](C#N)C(=O)CCC(=O)Nc2nccs2)n1
",2.14512,0.872510243416,3.1391750554316538
"Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc2c(c1)OCCO2
",2.6826,0.761849340512,2.6392259551601267
"NC(=S)c1cn[nH]c1NC(=O)C1(c2ccccc2)CC1
",1.7142,0.753012918608,2.6372438173694612
"COC(=O)N1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2C)CC1
",0.60302,0.8383669271690001,2.1046858217414983
"COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
",5.22958,0.43977089349,2.4432875041768334
"C=CCNC(=O)NC(=O)[C@H](C)N(C)Cc1sccc1C
",1.88862,0.792803024815,3.001613738105668
"CCc1ccc(CNC(=O)CS[C@H](C)C(C)C)s1
",3.7044,0.804246882318,3.022964022813942
"Fc1ccc([C@@H](Br)Cc2ccncc2)c(F)c1F
",4.1776,0.5875446648529999,2.8172695738343503
"COC(=O)[C@](NC(=O)Nc1ccc(Cl)cn1)(Oc1ccccc1)C(F)(F)F
",3.3671,0.578671309198,2.9555383882667368
"CSc1nsc(NC(=O)Cc2ccccc2F)n1
",2.5803,0.874149531825,2.2941394078923683
"Nn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1F
",2.5799,0.473713137127,2.1080480397601
"[NH3+][C@H]1CCCN(C2CC2)[C@H]1c1c[nH+]cn1C1CC1
",0.5469,0.850332454935,5.099823136146741
"CN[C@](CSc1ccncc1)(C(N)=O)c1ccccc1
",1.7739,0.800455489385,2.9541654250152494
"CS[C@H](C)c1cccc(NC(=O)N[C@@H]2CCO[C@@H]2C)c1
",3.4095,0.876432187202,3.492289794373012
"CCCCNC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1
",1.093,0.767097734031,2.1879203615717953
"N#Cc1cccc(CSc2nnc(C3CC3)n2Cc2ccccc2)c1
",4.3677800000000016,0.59581466582,2.127773048610784
"C/C(=N\Nc1ccc(F)cc1F)c1ccco1
",3.3939,0.641812540708,2.2195704279944017
"Cc1cnc([C@@H](C)NC(=O)Nc2ccc([NH+]3CCC(C)CC3)cc2)s1
",3.28052,0.7712999822419999,4.087083017821895
"C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N\c1cccc(C(=O)[O-])c1
",2.4331,0.608522857132,3.007595331517921
"CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(C)=O)c1
",3.0049,0.649301280647,1.9538539291335315
"Cc1cc([C@H](C)NC(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C)s1
",4.03874,0.862820248892,2.83263518621688
"COC[C@H](NC(=O)c1cccc(C)c1C)c1ccc(F)c(F)c1
",3.69914,0.8870971114890001,2.4772977889481367
"C[C@@H]1CC[NH+](Cc2nnnn2-c2ccccc2Br)C[C@@H]1O
",0.2104,0.848616364756,4.613722839193962
"Cn1c(=O)c2nc(C[NH+]3CCC[C@H]3CC(C)(C)C)[nH]c2n(C)c1=O
",-0.0562,0.8504571181039999,4.788743180347421
"C[C@@H](O)[C@@H](C)[NH+]1CC[C@@](C)(C(=O)[O-])C1
",-2.1995,0.57776299153,5.945554437849702
"O=C1N=C2C=CC=CN2C(=O)[C@@H]1c1ccccc1
",1.621,0.7039595013689999,3.252728556082872
"CCOc1ccc2nc(NC(=O)C[NH+]3[C@H]4CC[C@@H]3CNC(=O)C4)sc2c1
",0.5693,0.72706782412,5.0932656762988335
"CC[C@H]1C(=O)NCCN1C(=O)c1cnc2c(C)cccn2c1=O
",0.35352,0.886392178176,2.9807880362008845
"Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cnccc3C)cc2)cc1
",3.75154,0.683921087334,1.8790984314736487
"CC[C@@H](C)N(CC)C(=O)C[C@H]([NH3+])c1ccccc1
",2.0067,0.827554573082,3.4832150282882117
"Cc1ccc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n2c1
",2.90862,0.7842545657559999,2.021034027161944
"O=C(COc1ccc(F)cc1)NCCn1c(C(F)(F)F)nc2ccccc21
",3.3894,0.653209610911,2.1139383100161595
"CCOc1ncnc(NNC(=O)c2cccnc2)c1N
",0.6094,0.696716450828,2.3505044593590494
"O=C(Cn1cc(NC(=O)Nc2ccc3c(c2)CCC3)cn1)NCCO
",1.1243,0.638358469542,2.2626550823304883
"Cn1c(C[NH+](C)Cc2ncn(-c3ccccc3)n2)nnc1C1CC1
",0.4881,0.7311067757969999,3.864648249491317
"COc1cccc(Cc2noc(C[C@H]3C[NH2+]CCO3)n2)c1
",0.1737,0.8713750894660001,3.7455583538825454
"C[C@@H](N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccncc1
",4.0549,0.888612017314,3.4320899385859134
"CCONC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
",3.1781,0.629711698991,5.132854533021976
"C[C@@](NC(=O)CSCc1ccccc1)(C(=O)[O-])C1CC1
",0.9546,0.8241581810940001,3.0402890761010064
"Cc1ccc(-n2ccnc2)c(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1
",3.78152,0.705170592782,2.041005682117742
"CS(=O)(=O)[N-]c1ccccc1NC(=O)C[C@H](O)c1ccccc1
",2.7136,0.8450066983460001,3.2812019785085784
"CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccccc1[N+](=O)[O-]
",0.696,0.46071681196,2.969268654439613
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",2.1285,0.84519239935,3.767036363109781
"Brc1nc(C[NH2+]C2CC2)cs1
",1.1314,0.8449658139380001,4.577600832575145
"C[C@@H]1C[C@@H]1C(=O)N1CCN(C[C@H](O)c2ccc(OC(F)F)cc2)CC1
",2.1216,0.853548027537,3.1534199198213804
"CC(C)n1ccc(CCNC(=O)N[C@@H]2CCC[C@H]2CO)n1
",1.4667,0.750445065502,3.281108512886253
"C[C@H]1CSc2ccccc2N(S(=O)(=O)c2cc(S(N)(=O)=O)ccc2Cl)C1
",2.9245,0.796519623748,3.0430276849767344
"CC(C)c1ccc(N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)S(=O)(=O)c2ccccc2)cc1
",3.1682,0.514358142409,2.96129354285918
"C[C@@H](CCCO)NC(=O)[C@]1([NH3+])CCC[C@@H](C)C1
",0.4544,0.669284434413,4.2040626902344576
"CC#CC[NH2+]C[C@H]1CN2CCC[C@@H]2CO1
",-0.5637,0.518784569799,4.80011954142275
"O=S1(=O)C[C@@H]2NC(=S)N(O)[C@H]2C1
",-1.2687,0.510736443899,4.3937214717889095
"Cc1cc(C[NH+]2CCC(OCCc3ccccc3)CC2)c(C)o1
",2.70304,0.8833441534919999,3.42982932521264
"C=CC[NH+]1CCC(NC(=O)Nc2cccc(Cn3nc(C)nc3C)c2)CC1
",1.29804,0.6796221492899999,3.511242445354505
"Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",1.7105400000000002,0.602895018953,2.198465951895706
"CCC[NH2+][C@H](C=C(C)C)C1CCOCC1
",1.7212,0.69532434266,4.37833179411888
"CC[C@H]1Cc2ccc(CC(C)C)cc2C(=O)N1
",2.9496,0.8431741795800001,2.902850176491503
"CC[C@@H](N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc(OC)cc1
",3.2892,0.846269286138,3.0728279678675925
"Cc1ccc(-c2nc3nc(C)c(CC(=O)Nc4cccc(C)c4C)c(C)n3n2)cc1
",4.5146,0.5238538602539999,2.2671756810898387
"C[C@H]1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)C[C@@H](C)O1
",2.0521,0.8284933494589999,3.1500864564076765
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C2C3CC4CC(C3)CC2C4)C1
",1.5989,0.8526470314769999,4.440033264098093
"Cc1ccc(C2(O)CC[NH+](Cc3nnc(-c4cccnc4)o3)CC2)nc1
",0.90152,0.736209817728,3.667616533998074
"C[NH2+][C@@H]1CC[C@@H](C)C[C@H]1CN(C)C[C@@H]1CCC[NH+]1C
",-0.4067,0.722976588086,5.9956168576986775
"CCCn1nnnc1CSCc1ccc(F)cc1
",2.6556,0.8029773803139999,2.2426553668203173
"Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3c(C)nn(-c4ccc(C)c(C)c4)c3C)C2=O)cc1C
",4.30162,0.431237000249,2.6299652115297167
"CO[C@H]1CCC[C@@H](OC(=O)[C@@H]2CCCN2C(=O)C(C)C)C1
",2.1342,0.748744364094,3.3158372954273836
"C#CCNC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1
",0.4513,0.78449122401,3.1525093468164425
"CC(C)c1nc2c(CCl)nccc2s1
",3.5535,0.714788728293,2.8286415324377003
"Fc1cccc(F)c1CNc1ccc(Cl)c(Br)c1
",4.9928,0.79954297874,2.0471160413765297
"C[C@@H](CC1CC1)NC(=O)c1cccn1CC(=O)[O-]
",0.1564,0.7999924919210001,3.3474924372566424
"C[C@H](Cc1cccs1)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
",2.7229,0.652716020238,2.6420371422799107
"CCOC(=O)c1cccc(N[C@H]2CS[C@@H](C)C2)c1
",3.1692,0.836614170291,3.168822231169367
"O=C(CC[NH+]1CCC(OC[C@@H]2CCCO2)CC1)Nc1ccccc1Cl
",1.9115,0.7783449934100001,3.7880974050938954
"NC(=S)[C@H]1CN(c2ncccc2C(F)(F)F)CCO1
",1.5917,0.846149484127,3.1911709493551195
"CC[NH+](CC(=O)Nc1sc(C)c(C)c1C#N)CC(=O)NC(C)C
",0.60452,0.693808185984,3.986367938470745
"C[NH+]1[C@H]2CC[C@@H]1CC(NC(=O)Cc1ccccc1F)C2
",0.6925,0.8520800411380001,5.11050207311226
"CO[C@H]1CCCC[C@H]1NC(=O)N(C)CCOc1ccccc1
",2.6644,0.875491243821,2.8240319076777194
"CSc1ccc(-c2nc(CN3CCO[C@H](C[NH3+])C3)c(C)o2)cc1
",1.81462,0.850840271869,3.3241917949421436
"CC[C@@H](O)c1ccn(Cc2ccc(I)cc2)c1
",3.5844,0.824319078697,2.9500167681445313
"Nc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccc2n1C(=O)c1ccc(F)cc1
",4.9568,0.482387219488,2.1023600434724443
"CC(C)NC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1
",1.2486,0.923255109876,3.2699005804083825
"CC(=O)c1c(C)[nH]c(C(=O)N2CCCC[C@H]2CCc2ccccc2)c1C
",4.46164,0.772791697135,2.651132349634864
"Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2C)cc1NC(=O)C[NH+]1CCCCC1
",0.008020000000000001,0.582905479326,4.921443303537775
"N#C[C@H]1CN(c2cc(C(=O)[O-])c(N)cc2F)CCO1
",-0.49982,0.7508056884450001,3.768273316219024
"CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)OCC
",3.238,0.788832796732,2.18586296118944
"C[C@H](Cc1cccs1)[NH2+]Cc1ccc([O-])c[nH+]1
",0.3304,0.83411660373,5.369469495774044
"CC[C@](C)(NC(=O)N[C@@H]1C=CS(=O)(=O)C1)C(=O)[O-]
",-1.4851,0.686779474354,4.2039731698427065
"Cc1nccc(C(=O)N2CCC[NH+](Cc3cnn(C(C)C)c3)CC2)n1
",0.49342,0.895243375291,4.15025073179806
"Cc1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)c(C)c1
",4.95784,0.559917920848,2.7635407220219737
"C[C@H]1CCCC[NH+]1CCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",2.2155,0.448749388093,4.016844552775222
"CC[C@@H](C)C[NH+](CC)Cc1nc(Cl)ccc1Cl
",2.8393,0.785161449186,4.472443837539352
"C[C@H]1N[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
",3.2218,0.609196247867,3.873998517854728
"CC(C)C(=O)NC[C@@H]1CCC[NH+](C[C@H](O)c2cccc(Cl)c2)C1
",1.4405,0.741788330721,4.3020836551971655
"CC(C)c1ccc(CN(C)C(=O)[C@H]2CCO[C@@H]2C)cc1
",3.1934,0.831811043338,3.0363018683599208
"Cc1cc(Cl)ccc1NC(=O)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1
",4.04402,0.458797364659,2.0625328039900186
"Cc1ccc2c(c1)[C@@H]1NC(=S)N[C@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1
",3.53072,0.671922123525,4.241853259017485
"Clc1cccc(CC[NH2+]Cc2cc[nH]c2)c1
",1.9742,0.7473953560050001,3.452394629194485
"CCCNC(=O)c1cccc(CNC(=O)N2C[C@H]3CCCC[C@H]3C2)c1
",3.158,0.850555478063,2.80132874271156
"COc1ccc(Cl)c(NC(=O)c2ccc3cc[nH]c3c2)c1
",4.0822,0.737022799459,1.898831312739862
"CS(=O)(=O)Cc1cccc(NC(=O)NCc2cccc(Cn3ccnc3)c2)c1
",2.7977,0.635991647441,2.2323250446626623
"Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
",2.40836,0.586668278499,2.27452397509561
"N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2[C@@H]1c1cccc(Br)c1
",4.651680000000002,0.405981473281,2.8339156768553764
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)NC[C@H](C)c3ccsc3)C2)c1
",3.2715,0.755443928191,3.3981164304109006
"C[C@@H](Cc1c(F)cccc1F)NC(=O)C[NH+]1CCc2sccc2C1
",1.7147,0.851574897099,4.221953410072446
"O=C([O-])c1cc(/C=C/c2cccc3ccccc23)ncn1
",2.1637,0.7368133773710001,2.6990047805834934
"C[NH2+][C@H]1CC[C@@H](N2CCC([NH+](C)C)CC2)C1
",-1.2904,0.650477776297,5.492525597267865
"CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(OCC(N)=O)cc3)sc2c1
",3.52732,0.410275817438,3.225726669290036
"O=C(Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)OCc1ccccc1
",4.4072,0.632433421785,1.7829313564434148
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(OCC[NH+](C)C)c(Cl)c1
",1.4578,0.843049075091,3.7076426609007127
"Cc1ccc(C[NH2+]CCCc2ccc(N(C)C)cc2)o1
",2.35022,0.786360449517,3.070725511990627
"CCCNC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",0.9062,0.8246876702399999,2.758357571459328
"Cc1ccc(-c2csc(NC(=O)CCSc3cc(C)ncn3)n2)cc1
",4.33784,0.494773847556,2.312264697715104
"O=C1C=CC(=O)N1CNc1ccccc1
",0.981,0.7538178646889999,2.255469791433613
"C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(Cc2cnc(-c3ccccn3)s2)CC1
",1.7784,0.827089089248,4.1120747682755665
"Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c(Cl)cc21
",2.3702,0.610219445608,2.470425839967106
"C[NH2+][C@H](C=C(C)C)c1ccncc1
",1.2821,0.700419630338,4.112200513235877
"Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1C
",3.81794,0.7186103907979999,2.0149650657581013
"COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(OC)cc1Br
",3.392,0.543068536378,1.955783008751892
"CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.5733,0.8359971829539999,1.6084918603278666
"CCOc1ccc(C(=O)NC[C@@H]2Cc3cc(Oc4ccccc4)ccc3O2)cc1
",4.6111,0.612720013991,2.4258997571464658
"CCCNC(=O)[C@@H]1COC2(CCC(C)CC2)N1C(=O)CC(C)C
",2.6925,0.842040548831,3.6581437170103537
"Cn1ncnc1NC(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1
",2.1537,0.943138025514,2.9943539006335893
"CC(C)(C)OC(=O)N/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C
",3.7133,0.7147432938410001,4.151240110440504
"C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(Br)cc1
",3.876,0.510905436593,2.2553039177380896
"CN(C(=O)NCc1ccc(Cl)nc1)[C@H]1CCN(c2ccccc2)C1=O
",2.6819,0.850911416136,2.813970125080834
"COCCNC(=O)NC[C@@H](OC)c1cccc(Cl)c1
",1.9731,0.7576849703990001,2.5871136980432947
"C[NH2+][C@@H](C)c1nc2ncc(C)cc2[n-]1
",0.14962,0.752024519066,5.375203774954691
"Cc1cc(C(=O)N[C@H](C)c2ccccc2C)c2cnn(C(C)C)c2n1
",4.12004,0.749858554145,2.6582118321796138
"CC(C)(C)c1ccc(NC(=O)C[S@@](=O)c2cccc(F)c2)cc1
",3.8695,0.8934046053579999,2.6522582285085767
"N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cccc(F)c1
",2.95398,0.6687543043590001,2.2803080569975034
"[NH3+]Cc1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1
",3.0366,0.908851836575,2.3900949162705576
"C[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCSC(C)(C)C1
",1.5904,0.833702820001,3.3871346633795003
"Cc1ccn(-c2ccc(N3CCN(C(=O)CC(C)C)CC3)nn2)n1
",1.66542,0.860897858325,2.427645699917619
"CC[C@@H](NC(=O)c1cnn(-c2ccncc2)c1C)c1ccc(C)cc1
",3.76524,0.749800851974,2.58072288781106
"CCC[NH2+][C@H](COC(C)C)c1cc(F)ccc1C
",2.57362,0.7930294032809999,3.834631212766847
"CCOc1ccccc1C(=O)N1CC[C@H](C)Sc2ccccc21
",4.6164,0.787409916144,2.5609855012358502
"CCCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",0.8738,0.777887132419,2.0784827518904123
"CCn1ccc(C(=O)N2C[C@@H](c3cc(F)cc(F)c3)[C@@]3(CCCCC(=O)N3)C2)n1
",2.8498,0.8523925494910001,4.216429692221278
"CC[NH+](Cc1cc(C)n(Cc2ccco2)c1C)CC(C)(C)O
",1.92194,0.825441240011,4.035339505029192
"Cc1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc2C)n1
",3.57534,0.8399840777300001,2.656694098844559
"C[C@@H]1OCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",1.0836,0.8237851941230001,3.0674840476087475
"CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(C#N)c(F)c2)cc1
",3.19688,0.800407032937,2.052407192607252
"Cc1sc2nc(CN3CCC[C@@H](C(=O)NCC4CC4)C3)nc(N)c2c1C
",2.62854,0.838902787639,2.939441517179647
"CC1(C)CN(C(=O)c2ccc(-n3ccnn3)cc2)CCS1(=O)=O
",0.9165,0.827230318092,2.9114811191276804
"Cc1c(CN2CC[NH+](C[C@H]3CCOC3)CC2)cc(C#N)n1C
",-0.0578,0.8730687224670001,4.430953900633588
"Cc1cc(Sc2nc(Br)cn3ccnc23)n(C)n1
",2.68492,0.7240858052949999,3.217895064000965
"C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)n2sc3ccccc3c2=O)C1
",3.1285,0.8422401457340001,3.4955380740570003
"CCOc1ccc([C@H]2CC(c3ccc(F)cc3)=Nc3nc(CCCO)nn32)cc1
",3.8547,0.639604326323,2.974958651781243
"Cc1nc(C(=O)NCC2(c3ccc(F)cc3F)CC2)ccc1C#N
",3.0015,0.928855318042,2.5462335032907166
"Cc1ccc(NC(=O)N(CCC#N)CC2CC2)c(Cl)c1
",3.806,0.869337565065,2.2502564946921364
"O=C(OCc1ccccn1)c1ccc(COc2ccccc2Cl)o1
",4.2639999999999985,0.600121802679,2.05087236442958
"Cc1n[nH]c([C@@H]2CN(C(=O)c3ccc(C[NH+](C)C)cc3)CCO2)n1
",-0.02868,0.849789718461,3.9245195853166175
"C[NH+]1CCN(Cc2cc3ccccc3[nH]c2=O)CC1
",-0.1416,0.811820648034,3.3008713211468947
"N#Cc1c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cn2ccccc12
",3.62428,0.594622568459,2.4656983173936453
"O=C(C[NH+]1CCN(C(=O)c2ccco2)CC1)Nc1c2c(nc3ccccc13)CCC2
",1.2959,0.6935770164020001,3.3536224593116177
"Cc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)s1
",5.5998199999999985,0.630747191901,2.3240299172046037
"C[C@@H](CN1CCOCC1)NC(=O)[C@@H]1CCC[NH2+][C@H]1C
",-0.8148,0.7347244803640001,4.25532688023503
"CC(C)(C)N1C[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)CC1=O
",2.2746,0.7431389734039999,2.8014739558343043
"O=C(c1cn(Cc2ccccc2)nn1)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.4331,0.523995989569,2.264562648228553
"Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)nc1
",1.80102,0.8590093975,3.6297666973552456
"CC[NH+](CC)CCNc1ncnc2c1sc1[nH+]c(N3CCCC3)c3c(c12)CC(C)(C)OC3
",2.4467,0.5714293344120001,4.412215421325702
"C[n+]1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)on1
",3.287,0.3817224518770001,2.6387443176457794
"O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CC(c2ccc(Cl)s2)=NO1
",2.8314,0.742417432942,3.5929950826991632
"COc1ccc([C@@H](C)NS(=O)(=O)c2cc(F)ccc2F)cc1
",3.0129,0.90853451778,2.315328735798424
"Cc1n[nH]c([O-])c1CCC(=O)N/N=C/c1ccccc1
",0.8746200000000001,0.633606494202,2.7080315848651217
"OC[C@H]1CCC[NH+]1C1CCCCCCC1
",1.1389,0.7137589066410001,4.732503107856316
"CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
",4.7285,0.689531559625,3.0239424882729335
"CCC[C@@H](Cl)CCCc1ccc(O)cc1
",4.1224,0.696333103907,2.50770322269031
"O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ncc([N+](=O)[O-])s1
",2.9712,0.388660991389,2.489903240510337
"CCCCC1([C@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
",4.7377,0.344892343632,3.2261187315402413
"COC(=O)c1ccccc1C(=O)Nc1cccc(Cl)c1C
",3.68732,0.855753707368,1.6610433551801815
"CCCCCN(C(=O)NC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1
",4.73446,0.5919798991690001,2.3951755336762783
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N[C@@H]2CCc3cc(Cl)ccc32)C1
",1.6921,0.785220966778,4.150443394807112
"O=C(C[C@H]1CC[C@@H](C(=O)[O-])C1)c1ccc(Cl)cc1
",2.079,0.786776716478,3.170796855603755
"CCC1(CNC(=O)C(=O)Nc2ccc(Cl)c(C[S@@](C)=O)c2)CC1
",2.4634,0.768207213162,3.1489961937691224
"Cc1cccn2cc(-c3ccc(NC(=O)C(=O)NCc4cccs4)cc3)nc12
",3.62612,0.50920120482,2.2961083993635167
"C=CCN1C(SCc2nc3ccccc3[nH]2)=NN[C@@H]1c1cccc(C)c1
",4.16552,0.642346088298,3.3161406575490107
"COc1ccc(Br)cc1CNC(=O)c1oc2c(c1C)[C@H]1N=NC=C1CC2
",4.6261199999999985,0.7550857343340001,3.6511200863705464
"CC(C)(C)N1C[C@@H](C(=O)N2CCC(C(=O)N(CC#N)CC#N)CC2)CC1=O
",0.7477600000000001,0.6870454115469999,3.3052553762768744
"CC[C@H](C#N)N1CCN(C(=O)N2CCCCC2)CC1
",1.51208,0.7666869378669999,2.841010988802852
"CCC[NH2+][C@H](COC(C)C)c1cc(F)ccc1F
",2.4043,0.7983998187870001,3.87496873239008
"O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccs1
",2.1584,0.65589671578,3.6723272684586834
"C[C@@H](CC(=O)Nc1ccc(=O)n(C)c1)Cc1ccc(Cl)cc1
",3.2461,0.90497452747,2.526815078799684
"C[NH+]1CCC(Nc2ccc3c(c2)CCN3S(C)(=O)=O)CC1
",0.0977,0.854764523158,3.511326540901531
"Cn1cc([C@H](O)CNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)cn1
",2.3176,0.8001927909469999,3.6666573780153597
"C[C@@H]1SCCC[C@]1(CC(=O)[O-])C(C)(C)[NH3+]
",0.0488,0.766714774765,5.253968465575522
"Cc1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)c(C)c1
",2.57934,0.834698076116,2.2743721156841747
"C[C@H]1CN(C[C@H](O)COc2ccc(Br)cc2Br)C[C@@H](C)O1
",3.0605,0.781934704334,3.2068489665149187
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1Cc1ccc(Cl)cc1N
",1.5637,0.819375860941,4.645572949375904
"CCCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc(CC)ccc2O)cc1
",3.9519,0.704669622018,3.0026967211264752
"Cc1ccc(-n2nc(C)cc2NC(=O)CCc2ccc3c(c2)OCO3)cc1
",3.78914,0.7264603976780001,2.12369223402737
"CC1(C)CN(C(=O)Nc2c(F)cccc2F)CCO1
",2.6075,0.849470759002,2.3259897719268845
"CC(C)[NH+]1CCC(N(C)C(=O)c2ccc(-n3cccc3)cc2)CC1
",2.005,0.919642162069,3.3501334827230504
"O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
",5.2388,0.396541072671,2.1752628412970374
"C[NH+](C)[C@H](CNC(=O)N1CCC[C@H](O)C1)Cc1ccccc1
",-0.0915,0.733758932249,3.7224922408928895
"CN1CCO[C@@H]2CN(C/C=C/c3ccccc3[N+](=O)[O-])C[C@@H]21
",1.6228,0.6301366410189999,3.474141797787608
"COc1ccc(NCC[NH2+]C2CCCCC2)cc1Cl
",2.6566,0.785024590685,3.1188976148531893
"Nc1cc(-c2nc([C@@H]3CSCCS3)no2)ccc1Cl
",3.4933,0.837012248512,3.4706188675907303
"CC(C)(C)OCc1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1
",3.2319,0.8546764462950001,2.094697838955053
"CCn1c(C(=O)NCc2ccc(Cl)cc2)cc2sccc21
",4.3061,0.732437482709,2.084420543509093
"CC(=O)Nc1ccc(SCc2nc3ccsc3c(=O)[nH]2)cc1
",3.2353,0.708461949886,2.384916763780163
"N#Cc1c(-c2ccc(C#CCO)s2)cc(-c2cc[nH]c2)nc1N
",2.60288,0.630243907299,3.1471544582885187
"Fc1ccc([C@H](CC(F)(F)F)[NH2+]Cc2ccc(-c3cccnc3)o2)cc1
",4.2378,0.637569195878,3.590831312981772
"COc1ccc(CC[C@H](C)NC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
",3.7038,0.8740439579520001,2.9335838955817835
"Cc1ccc(NC(=O)C(=O)N[C@@H](C)Cc2cccs2)c(Cl)c1
",3.39582,0.824026534267,2.576284435672319
"Cc1cccc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1
",2.66472,0.797329691595,2.0684695932876767
"CC[C@](C)([C@H](O)C(C)(C)C)[NH+]1CCCCC1
",1.6309,0.760316363926,5.032382300564566
"Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)C3(c4cc(-c5ccco5)on4)CC3)cc2)nc(C)n1
",4.40584,0.393989085371,3.508077727038401
"C=CCNS(=O)(=O)Cc1ccc(NC(=O)C2CCOCC2)cc1
",1.6571,0.7467880810969999,2.2765142108436556
"C[C@H](NC(=O)N1CCCN(c2ncccc2C#N)CC1)C(C)(C)C[NH+](C)C
",0.73418,0.811571432677,3.7745795525079
"C[C@H](Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
",3.9425,0.550045223423,2.6685198864098685
"C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N[C@H]1CCCC[C@H]1C
",4.0962,0.7658250738529999,3.2056959478961837
"Cc1cc(CC(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)no1
",2.48922,0.711061260288,2.0440159510021214
"COc1nc(C)c(C(=O)N2CCC3=C(C2)[C@H](C2CCCC2)N=N3)s1
",3.58472,0.819095487626,3.767648918387637
"Cc1nc2cc(NC(=O)C(=O)N[C@H](C)c3ccc(F)cc3F)ccc2o1
",3.23032,0.6924204370970001,2.7379998680753257
"Cc1cccc(NNC(=O)c2cccc(N3CCCNC3=O)c2)c1
",2.67162,0.7541452786380001,2.1806093926187806
"C[C@@H]1Cc2ccccc2N1CCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2
",3.2211,0.8435654727590001,2.8527657191479125
"Cn1c(-c2ccco2)nn(C[NH+](C)CCc2ccccc2)c1=S
",1.92599,0.706759674307,3.73711557116592
"C=CCn1c(=O)n(CC=C)c(=O)n(CCN2C(=O)C=CC2=O)c1=O
",-1.5313,0.4714748481660001,2.901906886830254
"CC[NH+](Cc1ccccc1NC(C)=O)[C@@H]1CCN(c2ccccc2)C1=O
",1.8553,0.839186919482,3.7252896883062703
"COc1ccccc1N[C@H](C#N)CC(=O)N1CCCC1
",2.01178,0.8953907823980001,2.6284042914120125
"COc1cc([C@H](C)CC(C)=O)ccc1Cl
",3.4312,0.770145239181,2.418551958954046
"Cc1cc(F)cc([C@](C)(O)[C@@H]2CCC[NH2+]C2)c1
",1.31502,0.809707869532,4.491498630110335
"C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCO[C@H](c2ccc(F)cc2)C1
",3.9517,0.6986067712649999,2.9880336883062704
"CN(CC(=O)N1CCOCC1)C(=O)c1cccc(Cl)c1
",1.2708,0.853716312578,1.9440311800068208
"Cc1ccccc1N1C(=O)CNC1=S
",1.21612,0.709546872246,2.333996562023499
"Cn1nc([C@H]2CCCN(C(=O)CSc3ncccn3)C2)n(-c2ccccc2)c1=O
",1.8593,0.47450619244,2.9827949155175078
"CCOC(=O)[C@@H](C#N)c1c(F)c(F)c(Br)c(F)c1F
",3.17578,0.362304451985,3.4066427522774703
"O=C(NCCCN1C(=O)CCC1=O)NCC1(c2ccccc2F)CC1
",1.6956,0.5866376629460001,2.4282602471656536
"CC[C@@H](NC(=O)N1CCC[C@H](CO)C1)c1c(C)nn(C)c1C
",1.90194,0.897736352636,3.2594881714139814
"Cc1noc(C)c1CCCNC(=O)Cc1ccc([N+](=O)[O-])cc1
",2.49114,0.479889054159,2.117644340281526
"COc1ccc(Br)cc1CSc1cc(N)ccc1Cl
",4.9856,0.591869595517,2.09628609882205
"Cc1ccccc1N1C(=O)CNC1=O
",1.05122,0.681919134888,2.1333302898341486
"CCC[C@H]1C[NH2+]CC[C@H]1c1ccc(C)cc1
",2.46202,0.8019318807250001,3.988140781214353
"O=C(Cn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1N1CCOCC1
",2.5252,0.7292869825939999,2.0959254933806104
"CC(C)(C)c1cc(C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)[nH]n1
",4.460380000000002,0.670136611449,3.4203575532310553
"CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NNc1ccnc3cc(Cl)ccc13)C(=O)C2
",3.5299,0.7227515362610001,4.311192821061701
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCCCn1cccn1
",1.6179,0.859713928178,3.0881503829524424
"Cc1ccc(N)cc1SCC[NH+]1CCCCC1
",1.73812,0.6354016049319999,3.8948380104119837
"C[C@@H](CNc1ncccc1S(N)(=O)=O)c1ccsc1
",2.0061,0.888181085264,2.9889134077675337
"Cc1c([C@@H]2CCC[NH+]2CCCOC(=O)NC(N)=O)cnn1C
",-0.35668,0.669719920154,4.654827440014234
"CC(C)N1CC[C@H](N[C@H](C)c2ccc(N3CCOCC3)c(F)c2)C1=O
",2.3222,0.887346598043,3.1890487976566138
"CC1=N[C@@H](C(=O)N2CCC(CC(=O)NCc3ccco3)CC2)C(C)=C1C
",2.704,0.876311816298,3.3111481557465603
"C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1
",3.3076,0.442467320643,3.495853217654441
"COc1ccc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc1
",2.4718,0.456284641728,2.063081345373604
"CC[N+]1(C[C@@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1
",2.4456,0.765211205446,4.238463673048173
"CCn1ncnc1C[C@@H]([NH3+])[C@@H]1C[NH+](C)CCN1C
",-2.7203,0.6448254240429999,5.495304029369093
"CS(=O)(=O)NC[C@@]1(O)CCC[NH+](Cc2c[nH]nc2-c2ccccc2)CC1
",-0.0742,0.5814506364109999,4.544212973129555
"Cc1cccc(CN(CC(=O)N2[C@H](C)CCC[C@H]2C)Cc2cccc(C)n2)n1
",3.88514,0.738114389384,3.264842427049576
"Cn1cc(/C=C/C(=O)c2cc(F)cc(F)c2)c(C(C)(C)C)n1
",3.8919,0.615863597208,2.6485254432363003
"CC[C@@H](NC(=O)C[C@H](C)NC(=O)C1CCCC1)c1ccc(C)c(F)c1
",3.78642,0.763944699141,2.8769769868587147
"O=C(N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.7847,0.7753846232770001,5.048553197972184
"O=C(Cc1csc(-c2ccco2)n1)N1CCO[C@@H]2CCCC[C@@H]21
",3.1156,0.855236602254,3.2579723700064886
"O=S(=O)(c1cccs1)N1CCC[C@@H](CO)C1
",1.1411,0.898778605103,2.619168469344613
"CCn1c(CNC(=O)CCn2c(=O)oc3cc(Cl)ccc32)nc2ccccc21
",3.324,0.530075783985,2.30908812158574
"Cc1cccc(NC(=O)NC(=O)COc2ccccc2C=O)c1C
",2.84304,0.821656026538,1.9802236191450115
"COc1ccc(CNC(=O)Cc2csc(C)n2)cc1OC
",2.32762,0.8907314838320001,1.8947693049171743
"O[C@@H](c1cccc(Cl)c1F)[C@H]1CCOC2(CCC2)C1
",3.8618,0.8648949456080001,3.883297264084744
"CSc1ccc(Cl)c(C(=O)NC[C@@H](O)c2ccco2)c1
",3.1183,0.822036042384,2.699929305871235
"C[C@H](CCCO)Nc1ccc2c(C(=O)[O-])cccc2[nH+]1
",0.5903,0.8221294258600002,4.325742217959148
"C[C@@H](Cn1cccn1)NC(=O)NCCc1ccccn1
",1.2085,0.840747905781,2.6807286806344046
"COc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc(Br)c1OC
",4.93724,0.517168635212,2.3600867626810142
"CNC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)c(Cl)c1
",3.1961,0.762625218705,2.2148719648291793
"C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)n1cnc2ccccc2c1=O
",3.4948,0.7385366889849999,2.535531801988149
"C/C=C(\C=C\C(=O)N[C@@H](COC)C(N)=O)CC
",0.5154,0.5124483119650001,3.4165388835291464
"CC[NH+](Cc1ccon1)[C@@H](C)c1ccc(F)cc1
",1.9797,0.882660582269,4.229809561486109
"Cc1ccc(C(=O)N(C)CCOc2ccccc2F)cn1
",2.68012,0.8457334666130001,1.9648918603278676
"FC(F)COc1ncccc1C[NH2+][C@H]1CCOc2ccccc21
",2.3127,0.889416958574,3.7821562767290136
"CCSCC[NH+]1CCCN(c2ccc(OC)cc2)CC1
",1.5433,0.8100301291959999,3.859819396814775
"C[C@H](NC(=O)Cn1c([S-])nnc1-c1ccc(Cl)cc1)c1ccccc1Br
",4.1442,0.570664629742,3.0714484718687927
"CCC(=O)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(OC)cc2)C1
",3.1027,0.822119011355,2.802289749347532
"Cc1ccc(OCC(=O)Nc2ccc(Br)cc2C)cc1C
",4.3918599999999985,0.8520492630600001,1.6980865912544516
"CCN(C(C)=O)c1nc(C[NH+](C)[C@@H]2CCCc3nc(C)sc32)cs1
",2.37312,0.8855966539390001,4.52843513830909
"CCOc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1
",3.22728,0.7228727175570001,1.835925335104012
"O=C(c1cc2ccccc2[nH]1)N1CCN(c2ncccc2F)CC1
",2.6644,0.7853516507770001,2.135504012781226
"Cc1cc(C)n(-c2ccc(CC(=O)Nc3ccnn3Cc3ccc(Cl)cc3)cc2)n1
",4.5685400000000005,0.475650018247,2.2182482724519637
"CN(CCN1CCOCC1)C(=O)NCCc1nc(C(F)(F)F)cs1
",1.6780000000000002,0.839110387577,2.6032240783872616
"O=S(=O)(c1ccc(CNc2ncccn2)s1)N1CCOCC1
",1.1711,0.890483877932,2.3694406648790647
"CC[C@H](C)NC(=O)c1cc(Br)ccc1OC(C)C
",3.7646,0.871917230737,2.344674266142041
"Nc1cccc2oc(CN3CCc4ccccc43)nc12
",2.9727,0.7166100078319999,2.372298585482703
"O=C([O-])CCCOc1ccc([N+](=O)[O-])cc1F
",0.6428,0.421902088597,2.522078287526174
"CCC1(CC)[C@@H](OC)C[C@@H]1N(C)C(=O)c1cn2cccnc2n1
",2.395,0.8499677239300001,4.005486510277981
"Cc1ccccc1OCCCC(=O)N[C@@H]1CCS(=O)(=O)C1
",1.4573200000000002,0.815407463847,2.496095322381516
"COCCN1C[C@H](C(=O)NCc2ccncc2)CC1=O
",0.1927,0.8259066650679999,2.544877975622537
"COC(=O)CCn1c(=O)cc(C(F)F)c2cn(Cc3ccccc3)nc21
",2.747,0.630095684805,2.59989418914754
"COc1ccc(CNC(=O)N2C[C@@H]3CCCC[C@]32c2ccccc2)cc1OC
",4.3147,0.80582127782,3.1925942392317683
"O=C(Cc1ccc(F)cc1)NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21
",2.6509,0.4562288135,2.3280907847307084
"CNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1c(F)cccc1Cl
",1.9759,0.927203964298,3.5889924977305503
"O=C(N[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1
",4.2273,0.664863121541,2.2080550610877623
"C[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)[C@@H]1C
",2.9509,0.91086241844,3.1957411810847414
"Cc1ccc(Cc2nc(C(=O)OCc3cc4ccccc4[nH]c3=O)cs2)cc1
",4.2408199999999985,0.496654120738,2.2649972882524056
"COc1ccc(N2CCN(C(=O)CCOC3CCOCC3)CC2)cc1F
",2.0686,0.7748973337880001,2.266150720232892
"NC(=O)c1c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)sc2c1CCCC2
",2.7365,0.5498284720859999,3.4228390882177817
"CCc1nnc(-c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)o1
",3.6211,0.545243323791,2.367846097991814
"Cc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)sc2nc3n(c(=O)c12)CCC3
",1.48912,0.664366968312,3.3347032711583893
"COc1ccc(NC(=O)CCCNC(=O)c2cccs2)cn1
",2.3004,0.76872651997,2.0281233571867574
"Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2)cc1
",4.54842,0.6748765507260001,1.976950519082329
"O=C(NCCc1cccc(O)c1)NCC1(CN2CCOCC2)CCCCC1
",2.5166,0.683678193937,2.471985942363826
"O=C(Nc1cc(F)ccc1F)c1ccc(-n2cccn2)cc1
",3.4028,0.7893234064460001,1.8579563242197228
"CCOc1ccc(C[NH+](C)Cn2nc(-c3ccc(Cl)cc3)n(C)c2=S)cc1
",3.34259,0.60315978324,3.4844430003687163
"CCOCC(=O)NNC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1
",1.6757,0.6786221361779999,2.8886041806863734
"C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C1
",1.4596,0.586265782138,4.370851556323865
"C=C(C)CN(CC)C(=O)NCc1ccc(C[NH+](C)C)cc1
",1.4387,0.7400864714640001,3.1449132560597004
"CCN1CCO[C@@H](COc2ccc(C(=O)[O-])cc2OC)C1
",0.1582,0.763188777593,2.9824426496305385
"CCOC(=O)[C@@]12O[C@]1(c1ccc(C)cc1)C(=O)c1ccccc1C2=O
",2.60162,0.487941112825,3.3323663800741974
"CCOc1ccccc1[C@@H]1c2c(nc(N3CCC4(CC3)OCCO4)[nH]c2=O)NC(=O)[C@@H]1C#N
",1.73568,0.7245431578049999,4.322323829330128
"CC(C)C1CCC([NH+](C)CCn2cnnc2)CC1
",1.0076,0.859332708255,4.504874153019872
"CC(=O)c1cccc(NC(=O)c2c[nH]c3cc(Cl)ccc3c2=O)c1
",3.6364,0.695720763038,1.9842472701209013
"COc1ccc(/C=C/C(=O)NCc2cnn3ccccc23)cc1OC
",2.6811,0.699638431366,2.26472431309972
"CC[NH2+][C@H]1c2cc3c(cc2[S@](=O)[C@H](C)[C@@H]1C)CCC3
",1.9455,0.8861801997550001,5.130373158526783
"CC(C)(C)[C@@H]([NH3+])Cc1nc([C@H]2C[NH+]3CCN2CC3)no1
",-1.4761,0.7505396878499999,6.10203811615358
"Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1
",5.08752,0.392628462329,2.290682159704728
"O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(Cl)cc1Cl
",4.8725,0.501621441259,2.1535711035384253
"COc1cc([C@H](C)[NH2+][C@H]2CC=CCC2)ccc1OC(F)F
",3.0297,0.8103330788519999,4.067736674555092
"CCC[C@]12CN3CC[NH+](C[C@H](C3)[C@H]1O)C2
",-1.0223,0.642892301531,6.739489409881122
"CC[C@@H](C)NC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
",4.0784,0.8085963524519999,3.2296438527204305
"CC(=O)c1cccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)c1
",2.7975,0.664146782241,1.737286167204605
"CCN(CC)C(=O)[C@@H]1CN(C(=O)c2ccccc2Cl)C[C@H]1c1cccc(OC)c1
",4.0728,0.6889534551279999,2.926972983611698
"CC[NH+]1CCCC[C@H]1C(=O)NCc1cccc(NC(C)=O)c1
",0.7185,0.763370132644,3.8724282210417735
"O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)OCc1cc(=O)n2ccsc2n1
",3.3273,0.468759006106,2.7569511344062536
"CC1=C(C(=O)N/N=C/c2cccc(Br)c2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1
",3.3004,0.26110973922,3.01483636850896
"COC(=O)C1CCN(C(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)CC1
",1.9147,0.641122303447,2.8277155386589445
"COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CNC(C)=O)C2)c(C)c1
",2.09702,0.767043362288,2.561320725065072
"Cc1cc(C)n(CC(=O)NNC(=O)C2CCC(c3ccccc3)CC2)n1
",2.62134,0.826339513697,2.205150903185073
"CC(C)Oc1ccc([C@@H]([NH3+])[C@@H]2CN(C)CCO2)cc1
",1.0874,0.898035916321,3.6779277200158935
"C#CCO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O
",0.3409,0.7815327560340001,4.06089684304362
"CC(C)[C@H]1C(=O)NCCN1C(=O)Nc1cccc(N2CCCCC2)c1
",2.6652,0.882538584311,2.7660682832606813
"CCCc1cc(NC(=O)Nc2ccc3c(c2)OCCO3)n(C)n1
",2.7878,0.903522218901,2.319599213533273
"CC[NH2+][C@H](C)c1ccnc(Oc2ccc(C#N)cc2)c1
",2.38988,0.905677097771,3.5316739270395408
"Cc1cc(C)c(NNC(=O)NCc2[nH+]ccn2CC(C)C)c(C)c1
",2.70976,0.709379026569,3.479082454339668
"C[NH+]1CCC([NH2+][C@@H]2CC(=O)N(Cc3cccc4ccccc34)C2)CC1
",0.1812,0.84069958317,4.371060313418446
"C[C@H](c1ccc(Cl)cc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
",3.35,0.803748763387,3.652656251692292
"COc1ccc(CN[C@H]2C[NH+](C(C)C)C[C@H]2C)cc1F
",1.2355,0.859030464678,4.249555503663721
"C[C@@H]1CCCN(C(=O)N2CCCC[C@@H]2CCO)C1
",2.0752,0.823157092287,2.9721851270969672
"CC(=O)N1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1
",2.9407,0.782323827875,2.076431734551507
"CCO[C@@H](C)c1noc(CN2CC[NH+](Cc3cccc(C#N)c3)CC2)n1
",0.93948,0.8070696547409999,4.104981791152252
"C[C@@H]1CN(c2ccc(Br)cc2N)C[C@@H]1C
",3.1235,0.7831380050040001,3.1148976328435243
"COc1cc(C)c(N)cc1S(=O)(=O)N1C[C@@H](C)S[C@H](C)C1
",2.10032,0.862849926541,3.32276837971434
"N#C/C(=C/C=C\c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
",5.095280000000002,0.458166671349,2.2761669919087453
"Cc1ccc(N(CCOC(=O)c2cccnc2)C2=NS(=O)(=O)c3ccccc32)cc1
",3.2025200000000003,0.579198200102,2.559174390519944
"CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cc(C)nc2ccccc12
",3.65262,0.6928345195029999,1.9974429877006368
"COC(=O)[C@](O)(c1cc(C)c(O)c(Cl)c1)C(F)(F)F
",2.27692,0.823728350897,3.05137316829003
"CC[C@H](NC(=O)[C@H]1COc2ccc(F)cc2C1)[C@@H]1CCCO1
",2.4506,0.928886455175,3.4301624660584413
"Cc1noc(C)c1COc1cccc(C(=O)NC(C)(C)C#N)c1
",2.90242,0.908953064118,2.3788342784683394
"CCc1cnc(CCNC(=O)/C=C/c2cc3ccccc3o2)s1
",3.8238,0.6788896757230001,2.5631861564411125
"Cc1nn(CC(=O)NCc2cccs2)c(=O)c2cc3sccc3n12
",2.39702,0.6092329007020001,2.6316468508127606
"Cc1cn(Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)c(C)[nH+]1
",3.94956,0.702083700856,3.2127579788151923
"O=C(NC1CC[NH+](CC2(O)CCCCC2)CC1)c1nc2ccccc2s1
",1.7686,0.769721150369,3.4847015542409894
"CCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C
",2.2558,0.587400348384,3.8327107083303575
"O=C(NCc1cccc(F)c1)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1
",4.2688,0.470382087575,2.8876538952011512
"O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.3212,0.352099751957,2.3669648096199283
"COc1ccc(S(=O)(=O)NCc2cscc2C)cc1N
",2.12582,0.831833363468,2.4560153758110186
"N#Cc1ccnc(NC[C@H]2CCC[NH2+]2)c1
",0.09098,0.751218354491,4.319528497415583
"Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C[C@H]1COc2ccccc2O1
",3.38694,0.718768077239,2.95109641439859
"CCC[NH2+][C@@H]1c2cc(CC(C)C)ccc2C[C@@H]1C
",3.0918,0.811814634568,4.150849778680678
"C[NH2+][C@]1(CO)CC[C@@H]([NH+]2C[C@@H](C)C[C@@H](C)C2)C1
",-0.976,0.614510809872,6.444864221487958
"CCCCOc1ccc(C2CC([O-])C2)cc1OC
",2.4804,0.726634897729,2.409749579838069
"CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1
",1.9497,0.7761839809700001,2.1796010689525627
"CC[NH+](CC)CC(=O)N1CCc2[nH]c3ccc(C(=O)OC)cc3c2C1
",0.7639,0.8005492951790001,3.29792332408873
"O=C(c1ccoc1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",3.0947,0.856661333935,2.8970085781589265
"COC(=O)CN(CC#N)Cc1cnc(-c2ccccc2)s1
",2.30868,0.605771224891,2.4459528512014006
"CN[C@]1(C#N)CCC[C@H]1CCN(C)C1CC[NH+](C)CC1
",0.26728,0.7771002896789999,5.204590005223058
"C[C@@H]1Oc2ccccc2N(CCC(=O)N2C[C@@H](C)c3ccccc32)C1=O
",3.3409,0.837311868657,3.105234594751176
"CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccccc3)cc3ccccc32)cc1
",4.3505,0.5150885389150001,1.9616691847278995
"COc1ccc(-n2ccnc2C[NH+]2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])cc1
",-1.1363,0.636365483536,4.496898919075502
"CCCSc1nn2cc(NC(=O)OC)nc2s1
",2.4712,0.86525511094,2.863979081840556
"Cn1cc(NC(=O)c2ccccc2S(=O)(=O)N2CCOCC2)cn1
",0.6933,0.891106046345,2.1666680981076656
"C[C@H]1CCCC[NH+]1CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",0.6086,0.809254739182,4.057457378015359
"C[C@@H]1CCC/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
",2.5937,0.6027092587740001,2.9852272108950335
"O=C([C@@H]1COCCO1)N1CC[C@@](O)(C(F)(F)F)C1
",-0.0725,0.745404233181,3.7229625950072087
"C[C@@H](C(=O)Nc1cc2ccccc2oc1=O)n1nc(-c2ccccc2)ccc1=O
",3.2164,0.534464813385,2.6613335160735776
"Cc1cccc(CN(C)c2nc(C)c(C(=O)[O-])s2)n1
",1.15484,0.8482875290780001,2.8984137364239264
"N#Cc1cn(Cc2ccc(Cl)s2)c2ccccc2c1=O
",3.63638,0.706246665923,2.350630775148522
"Cc1nnc(N2CCC(NC(=O)C3CC3)CC2)c(C#N)c1C
",1.46012,0.922569863727,2.4589478212472877
"C[C@@H](CCC(=O)[O-])NC(=O)Nc1ccc(Cl)c(Br)c1
",2.1426,0.858233160386,3.0819918334484004
"C[C@H](NC(=O)N1CCC[C@H](O)C1)c1ccccc1Cl
",2.5673,0.8739374321760001,2.7160954994063147
"Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccco1)N1c3ccccc3C=C[C@H]21
",3.76892,0.239983055866,3.885092110751089
"O=C(C1CCC1)N1CCC[C@H]1c1cccc(Cc2ccc(Cl)cc2)n1
",4.7894,0.755685986415,2.6674293070960005
"C[NH2+][C@@H](c1cc(C)cc(F)c1)C1CC1
",1.77842,0.760512970284,3.8605678671378127
"CCc1noc(C)c1C(=O)Nc1ccc2ccccc2c1
",3.95092,0.7629649133859999,1.956959774278323
"O=C(C[NH+]1CCCCC1)N/N=C\c1cccc2c1OCCO2
",-0.0233,0.624460730431,3.678369511032911
"COc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)c2n[nH]c(=S)s2)cc1
",5.29289,0.490978600579,2.580156528639641
"CC[C@H]1CCN(C(=O)C(=O)Nc2ccc(C(N)=O)cc2F)C1
",1.1216,0.8302333349609999,2.6355025819522684
"O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
",3.9553,0.650686039874,3.8953239390878274
"Cc1n[nH]c(-c2cccc(CNC(=O)CC3CCC3)c2)n1
",2.58652,0.8839685080509999,2.4111390050475543
"C[C@@H]1CC[C@](C#N)(C2(O)CCOCC2)C1
",1.85788,0.7214604640469999,4.226677933031141
"CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccncc1
",4.2391,0.669458994776,1.991241620792028
"CN(C)c1ccccc1NC(=O)C(=O)NCC1(c2ccc(F)cc2)CC1
",2.6782,0.8076252093430001,2.2760987202328917
"C[NH2+][C@H](c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cn1
",3.0364,0.917217634141,3.45570641875835
"Clc1cccc(-c2nnc(Cn3nccc3-c3ccncc3)o2)c1
",3.6968,0.551916229137,2.398583833242455
"CC(=O)N1CCc2[nH]c3ccc(C(=O)N4CCCC4)cc3c2C1
",2.3085,0.87978257595,2.2313048079388693
"C[C@@H](Sc1ncn[nH]1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
",2.2894,0.809626410461,3.1910880863602165
"CC[C@H](CS)C[NH+](C)C[C@@H]1CCCCO1
",1.0262,0.6617422884740001,4.8568964034997775
"O=C(Nc1ccon1)C1CCN(c2cc(-n3ccnc3)ncn2)CC1
",1.5054,0.775676840049,2.6656069534323588
"Cc1ccc(Cl)cc1NC(=O)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1
",4.1215199999999985,0.822223277783,2.673373595270513
"Fc1ccc(SCc2ccc(Cl)nc2)cc1F
",4.3055,0.5843577175600001,2.100810812609786
"CC(C)[C@H](Nc1cc(C#N)ccn1)C(=O)[O-]
",0.13968,0.796256608834,3.3627291849081202
"CC1(C)CCC[C@@H](S(=O)(=O)C2CCCCC2)[C@@H]1[NH3+]
",1.9231,0.8409301993070001,4.043323034567648
"O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)Nc1nncs1
",0.8568,0.630479066247,4.5115330757259775
"CN(C(=O)C[C@@H]1CCCO1)C1CCN(c2cccc(F)c2)CC1
",2.822,0.8493480942080001,2.717407179557528
"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",3.88722,0.6772218422840001,3.2236648971990065
"Cc1ccc(CN(C(=O)C[C@H]2C[NH2+]CCO2)C2CC2)cc1
",0.8383200000000001,0.886714614742,3.6104189990438353
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",0.7349,0.6270247191,2.4248256810898385
"CSc1nc2nc(C)c(CC(=O)NCc3ccccc3Oc3ccccc3)c(C)n2n1
",4.1142400000000015,0.425107416845,2.3959249654865804
"CCO[C@@H](C)C(=O)[C@H]1CCOC2(CCCCC2)C1
",3.11,0.7630958977410001,4.003933446885105
"CCS(=O)(=O)CCNC(=O)c1c(C)nsc1NC
",0.65772,0.817987913693,2.7071510029149923
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)NC[C@H](C)CN1CCOCC1
",1.23544,0.784444074987,3.2195729734807905
"CC(C)[C@H](NS(=O)(=O)N(C)C)c1ccc(F)cc1
",1.9188,0.8967851277860001,2.6194726703973625
"C[C@@H](NC(=O)NCC(=O)N1CCc2ccccc21)c1ccc(Cl)cc1Cl
",3.9429,0.8000243070649999,2.595167333828753
"CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N
",4.22088,0.77785195295,2.1536753942756093
"C[NH2+][C@H](C)c1cccc(-n2cc(Cl)c(C)n2)c1
",2.08832,0.893244653236,3.6214449391756265
"COC(=O)c1ccc(OP(=O)(c2ccccc2)c2ccccc2)cc1
",3.7811,0.5024819389949999,2.1936435438689497
"CCN(CC(=O)Nc1ccc(C)cc1Br)CC(C)(C)C[NH3+]
",2.28602,0.788114023738,2.86427796109151
"C[C@@H]1COC2(CC[NH+](Cc3cccc(OCc4cccc(C#N)c4)c3)CC2)O1
",2.44758,0.8667623018430001,4.358414999822206
"COC(=O)c1c(/N=C/c2cccc(C)c2)sc(/C(C)=C/C#N)c1C
",4.82902,0.43564028517,2.9606992375564527
"COCc1ccc(OC)c(CN2CCc3nc([C@@H]4CCCC[NH+]4C)ncc3C2)c1
",1.9296,0.812017981678,4.072925120363835
"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)n1ncc(-c2ccccc2)nc1=O
",3.46682,0.748011075711,2.6020429924167403
"[NH3+]C[C@H]1CC[C@H](C(=O)N2CCC(CO)CC2)O1
",-0.9932,0.7013516111120001,3.890781588375473
"CC(=O)c1cccc(NC(=O)c2nc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1
",3.858,0.491878659472,2.58909546130962
"C[C@@H](CNC(=O)OC(C)(C)C)CC(=O)N1CCOC[C@H]1C1CC1
",2.1747,0.8433250187019999,3.3224228006005614
"COC(=O)Cn1c(SC)nc2ccccc21
",1.9312,0.606605788748,1.9957546291944863
"COc1cc([C@H]2CC(=O)N3C(=C2C#N)SC[C@]3(O)c2ccc(F)cc2)cc(OC)c1OC
",3.49468,0.7198479380789999,3.54398235610458
"Cc1cc(C)cc(NC(=O)CC[NH+](C)Cc2ccccc2)c1
",2.34694,0.8438115760930001,3.261353723391476
"O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
",2.0796,0.379382416,3.659916668982712
"O=C1N[C@H](CO)C(=O)N2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12
",0.0292,0.7912448684190001,3.2938189279133985
"O=C([O-])[C@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1
",-1.7213,0.737714608234,5.4660196137216746
"COc1ccc(C)cc1C1(C[NH2+][C@H](C)C(=O)Nc2cc(C)no2)CCOCC1
",1.93884,0.7608708752560001,3.7822677723493054
"O=C(N[C@H]1CS(=O)(=O)C[C@H]1/N=C/c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
",1.6657,0.341278026943,3.8001635590146603
"CCOc1nc(O)c(C#N)c(-c2ccccc2)c1C#N
",2.59626,0.918199511705,2.481402883303525
"CCc1ccccc1O[C@H]1CCC[C@]([NH3+])(CO)C1
",1.5434,0.8593368732600001,3.7687896519838464
"CC(C)C(=O)NCC[NH2+]Cc1cc(Br)c2c(c1)OCO2
",1.0134,0.7681360811040001,3.4518105756112174
"O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1
",2.4583,0.928472756353,2.4367934610731488
"Cc1cnccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1C
",3.44064,0.904906913542,2.768721743221901
"CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cn(Cc2c(F)cccc2F)nn1
",2.9268,0.481292350332,2.4782629415038433
"CC(C)c1nn(-c2ccccc2)c(Cl)c1C[NH+]1CC[C@@H](CO)C1
",2.0462,0.8825585746179999,4.236289912644845
"Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1C
",4.55144,0.5729865391350001,2.0271890831242008
"Cc1ccc2[nH+]c(N3CCC(C(=O)NCCC[NH+]4CCCC[C@@H]4C)CC3)[nH]c2c1
",1.47042,0.650621759099,4.8169679775066925
"CN(Cc1ccccc1F)C(=O)c1ccc(C(F)(F)F)nc1[O-]
",2.5853,0.8123561853219999,2.6384626017579524
"C[C@@H](NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CC1
",0.6712,0.636175424857,2.7448977158013417
"CNC(=O)NC(=O)[C@@H](C)N[C@@H](CCc1ccccc1)c1ccccc1
",2.7942,0.721870461533,2.7251281197429784
"Cc1cc(C)c(C)c(OC(=O)[C@H](C)NC(=O)c2cccs2)c1
",3.39726,0.680636769279,2.6264241204138066
"O=C(Nc1ccccc1C(=O)NCc1ccco1)C1=CCCCO1
",2.8424,0.878876398535,2.330774342451557
"Cc1cccc([C@@H]2[C@@H](C(=O)[O-])CC(=O)N2Cc2c(C)nn(C)c2C)c1
",1.18506,0.84767902611,3.5691530639785274
"[NH3+][C@H]1CC[C@H](Nc2cc3c(cc2F)CCC(=O)N3)C1
",1.2853,0.761654371828,3.9102937577517416
"CCCCC1=NN2C(=N)/C(=C/c3ccc(Cl)cc3)C(=O)N=C2S1
",4.1493699999999984,0.8003874477699999,2.6637421398377388
"Cc1ccc2c(NNC(=O)c3c(O)cccc3O)ccnc2c1
",2.71132,0.555486681318,2.3342526723821173
"Cc1ccc([C@H](C)NC(=O)C[C@H]2C=CCC2)cc1F
",3.66762,0.801049075524,2.975224962396154
"O=C(N[C@@H]1CCCC[C@H]1C(F)(F)F)c1nccc2ccccc12
",4.0857,0.871143131051,2.9952506227040168
"Cc1ocnc1CNC(=O)N[C@@H]1CCCC[C@H]1CNC(=O)OC(C)(C)C
",2.86572,0.7373307314569999,3.5029108421524238
"C[C@@H]1CCC[C@@H](OCC(=O)NNc2ccc(-c3ccccc3)nn2)C1
",3.182,0.778544822173,3.057387725851708
"O=C(c1cccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](C2CCCCC2)CC1
",0.8495,0.705465743243,4.7966839024450065
"Cc1cc(C)n(C[C@@H]2CCCN2C(=O)Cc2cn3ccccc3n2)n1
",2.38134,0.7348093347560001,3.0076946917113863
"Cc1ccc2[nH+]c(CN(C)Cc3ccc(OC(F)F)cc3)cn2c1
",3.29522,0.6814860909460001,3.3109122157547235
"Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCC(=O)NCC(F)(F)F)c12
",2.74562,0.627488209397,2.415067998444302
"Cc1ccc(SCCCC(=O)Nc2nnc(-c3ccccc3)o2)cc1
",4.556019999999998,0.476257852778,2.0737920159448184
"CC(=O)N1CCc2cc(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)ccc21
",3.9891,0.667193016288,2.7883704314649744
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cnn(C(C)C)c1
",2.7074,0.6560706339119999,3.152424971816443
"COc1ccccc1OCC(=O)Nc1onc2c1C[C@@H](C)CC2
",2.8255,0.911706424092,2.7569358508862014
"Cc1csc([C@@H]([NH2+][C@@H](C)CC2CC2)C2CC2)n1
",2.65462,0.8243030687039999,4.382776862516225
"O=C(Nc1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
",4.1699,0.7064846767149999,1.395841724753396
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)CCCc2cc(F)ccc2F)C1
",3.4835,0.794062060388,3.5230906105818933
"Cc1c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)nc2c(Cl)cccn12
",3.78702,0.7100503800489999,2.239573506201124
"COc1ccc(C(C)(C)CNC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)cc1
",3.7137,0.7817514106640001,2.939532931598265
"Cc1ccccc1-c1nnc(S[C@@H](C(N)=O)c2ccc(F)cc2)n1C
",3.24832,0.7008788180840001,2.6177409005025947
"CC1(C)CN(C(=O)Nc2cccc(-c3nnc4n3CCC4)c2)CCO1
",2.5340000000000003,0.909454239209,2.5378589284843365
"CCc1nnsc1C(=O)NC[C@@H](CC(C)C)C(=O)[O-]
",0.2425,0.7924847115970001,3.4598805212312063
"COC[C@@H](C)[NH+]1CCN(CC(=O)NC(=O)Nc2ccc(C)c(C)c2)CC1
",0.18694,0.6914408362209999,3.689594098844557
"C[C@@H](Nc1ccc(OCC(F)(F)F)cc1)C(=O)N1CCNC1=O
",1.9799,0.8701077990799999,2.8090736131239615
"CSc1ccc(/C=C(\C)[N+](=O)[O-])cc1
",3.0460000000000003,0.431334922915,2.4113550796192644
"CCCCNC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",2.2065,0.7609913665289999,3.1232663860329115
"C[C@@H](CC(=O)N(C)Cc1nnc(C2CC2)n1C)Cc1ccc(Cl)cc1
",3.5732,0.739460506657,2.864310828835132
"CCc1ccsc1-c1nnc([S-])[nH]1
",2.0014,0.77473827639,3.960534136703212
"Fc1ccc(C[C@H](CBr)c2ccccc2F)cc1
",4.686,0.687047277322,2.460318496911274
"COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC
",2.8247,0.584556353304,2.210380036490536
"C[NH2+][C@@H](CCc1ccc(C)cc1)Cc1c(F)cccc1F
",3.01032,0.8331184884739999,3.2094843706214107
"O=C(COc1ccc(Cl)cc1Cl)N1CC[C@@H](c2ccccn2)C1
",3.7833,0.8167093411480001,2.5294372494875983
"Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1-c1ccc2c(c1)OCO2
",4.78624,0.269510460736,2.619104640303707
"CC1(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CCCCC1
",2.1116,0.784672195421,3.452926004756452
"[NH3+][C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COCc1ccccc1
",-0.3486,0.8150866853200001,3.7903578029244387
"CCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)nc1C
",2.69402,0.741738555711,2.1727125483938377
"C[NH+](CCCc1n[nH]c(N)c1C#N)Cc1ccc(C(F)(F)F)cc1
",1.52988,0.753929719908,4.10673237840588
"C[C@H](O)[C@H](C)SCC(=O)Nc1ccc(Cl)cn1
",2.176,0.8666411642749999,3.1637053760008915
"CCc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1
",4.0174,0.472851064623,2.1732772157620635
"CC[C@H](CNC(=O)c1cn(C)nc1C(C)(C)C)Oc1ccccc1C
",3.61342,0.849301685096,2.9014018184082198
"CCN(C)S(=O)(=O)c1c(C)nn(Cc2ccc(C(F)(F)F)cc2)c1C
",3.20744,0.7942503415889999,2.327666620792028
"COc1cc(OC)c(CCNC(=O)c2ccc(Br)cc2F)c(OC)c1
",3.5865,0.736882269597,2.0880860187853383
"C/C(=C/CC[NH3+])c1ccc(Cl)cc1F
",2.5144,0.799985101327,3.206485039133433
"Cc1ccc(N[C@H](C)c2sc(C(C)(C)C)nc2C)c(C)[nH+]1
",4.35306,0.8766905036750001,4.017756032010869
"C[C@H](NC(=O)C1=CCCCO1)c1ccc(F)c(Cl)c1
",3.3506,0.906506990612,2.8981296632102036
"ClC1(Cl)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
",4.7415,0.655883986519,2.8397707367271217
"Cc1ccsc1[C@@H](O)CNC(=O)C1CC1
",1.61612,0.8247822207800001,2.7770298107364084
"COc1cc(C(=O)Nc2cc(C)nn2-c2nc(-c3cccs3)cs2)cc(OC)c1OC
",4.64382,0.416487404489,2.470862270035964
"COc1ccc(OC)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
",3.66876,0.576041323199,1.9571218244119368
"CNC(=O)c1ccc(-n2nc(C)c(C(=O)[O-])c2C)nn1
",-0.99776,0.806647432029,2.8822927184683595
"O=C(c1ccc(OCC2CC2)nc1)N1CCc2[nH]c(=O)sc2C1
",1.8187,0.933508538884,2.733804807938869
"CCC[NH2+][C@@H]1CC[C@@H](C(CC)CC)C1
",2.5647,0.6738964025570001,4.929579837789184
"O=C(Nc1n[nH]c([S-])n1)N[C@H]1CCS(=O)(=O)C1
",-0.9809,0.627605268293,3.8545257902394563
"Cc1ccc(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)s1
",1.52362,0.9006595816769999,3.2747532675678266
"Cc1cccc(C)c1NC(=O)c1cnc2sccn2c1=O
",2.62514,0.7884016402680001,2.2414347547216096
"COc1ccc(-c2nc(NC(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)sc2C)cc1
",5.84202,0.381100332174,2.17495737493107
"Cc1c(Br)cc(C(=O)[O-])c(C)c1C
",1.73786,0.757702712676,2.9686411486102244
"COCC[NH+](C)C[C@@H]1CN(C(=O)c2c[nH]c3c(F)cccc3c2=O)C[C@@H]1CO
",-0.4912,0.616851326003,4.36159593502209
"CC(C)[C@@H](CCOCCO)[C@@H](C)O
",1.0384,0.597764913436,3.3392881841455537
"C[C@]1(O)Cc2[nH]nc(O)c2[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)OCc1ccccc1
",2.8221,0.32353958488400003,3.65406422209894
"CCOC(=O)[C@H](F)[C@](C)(O)c1ccc(S(C)(=O)=O)cc1
",1.1988,0.836858431428,3.1619949291452905
"CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCCC[C@@H]2C)C1=O
",2.8981,0.8132860559239999,3.0395166113831937
"O=C(CCNC(=O)c1ccc(O)c(Cl)c1)Nc1ccncc1
",2.1992,0.789860583427,1.907738989941098
"COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(Oc2ccccc2)c1
",2.9273,0.7063985627539999,2.9841408670769085
"Cc1cnc(Cl)nc1NCC1CC[NH+](C)CC1
",0.7750199999999999,0.7976861963680001,3.9369406203020954
"N#Cc1ccc(Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
",4.5168800000000005,0.638484791533,2.173946564622208
"CC[C@H](C)C[C@@H](C)NC(=O)c1cc(C(C)C)no1
",3.3525,0.828517004879,3.1938583171422166
"CC(C)CCOCCNc1nc2ccc(Br)cc2s1
",4.5334,0.717153204473,2.258228430704003
"CC1(C)C(CN2CCC(=O)NC3(CCCC3)C2=O)C1(C)C
",2.3299,0.850038376277,3.440962350692187
"Cn1c(/C=C/c2ccc(F)cc2)nc2ccc(I)cc2c1=O
",3.8476,0.5874165159220001,2.334383654953505
"O=C(OCC(=O)c1ccccc1Cl)C1=NN(c2ccccc2)C(=O)CC1
",3.2489,0.588047506214,2.1824488241829947
"COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)N4CCOCC4)n3)c2C)cc1
",3.88104,0.5424689958519999,2.4427514131961754
"CCCC[NH+]1CCC[C@@H](c2nc3ccccc3o2)C1
",2.3902,0.914009556334,4.239743483026468
"Cc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1
",3.75844,0.7498119136750001,2.002882276857852
"C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(Br)cc1
",3.4007,0.8157709210799999,2.7955698163572884
"CCCc1cc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n(C)n1
",2.5503,0.607097116004,2.3455308741856933
"CCn1c(SCc2ccccc2C)nc2ccccc2c1=O
",4.0171199999999985,0.519895080563,1.854103576966976
"O=C([O-])COc1ccccc1/C=C1\SC([N-]c2ccccc2C(=O)[O-])=NC1=O
",0.8545,0.672597204875,3.7850165027931406
"CCC(C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
",3.8491,0.54909180609,3.0037642632012176
"CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC(F)F)cc2)nc2ccccc21
",4.7769,0.563312621323,2.5142685064415904
"C[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1cc(Cl)cc(Cl)c1
",4.1281,0.8629801851469999,2.476368524366565
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)CCSc3ccccn3)C2)cc1
",3.977,0.708957270888,3.0366460504038666
"CC(C)[C@H](CCO)NC(=O)NCC(C)(C)[NH+]1C[C@H](C)C[C@@H](C)C1
",1.032,0.571751650287,4.7560490673976705
"C[C@H]1CN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C[C@H](C)O1
",3.6424,0.759592261259,2.936929280947334
"CN1CCc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C1
",2.84378,0.872671924636,2.3858032032222614
"CN(Cc1ccc(O)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C
",0.29768,0.900412797828,2.4977924575778907
"O=[N+]([O-])c1[nH]c(Br)nc1I
",1.685,0.490407416419,3.9100001359062833
"Cc1csc([C@](C)([NH3+])C2(C)CC2)n1
",1.70872,0.7761482492890001,4.191787617308275
"CC[C@@H]1CCC[NH+](C(C)(C)CNC(=O)CNC(=O)C2CC2)C1
",0.1123,0.641659689454,4.197193556029367
"CCCN[C@H](C#N)CCn1ccnc1C#N
",1.03666,0.782412038238,3.5356115462676914
"COc1ccc(-c2cc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)ccc2OC)cc1
",5.0574,0.56327711281,2.2246620441382654
"COc1ccc(-c2nc(CC(=O)Nc3cccc(C)c3)cs2)cc1OC
",4.31692,0.6747567759890001,1.937076267010436
"CC(=O)N1CC[NH+]([C@H](C)C(=O)N[C@@H](C)c2cccc3ccccc23)CC1
",1.1525,0.8765095700769999,3.8619607104348272
"CCCNC(=O)[C@H]1CCCN(C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)C1
",2.1378,0.808966125114,3.702602259438203
"CC1CC[NH+](CCCCNC(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1
",2.35969,0.515932341044,3.544651027925198
"Cc1ccc(NCc2cc(C#N)cs2)c(F)c1
",3.6794,0.871920365138,2.3007002356867097
"CC(C)(C)OC1CCN(Cc2[nH]cc(-c3cccc(Br)c3)[nH+]2)CC1
",4.0378,0.82138905072,3.439557238379159
"COCCn1nc(C(=O)NN(c2ccccc2)c2ccccc2)ccc1=O
",2.3728,0.652016210548,2.329520636394234
"Cc1csc(SCC(=O)N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)n1
",3.66524,0.6589805941820001,2.8035613990339905
"COc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(OC)cc1Cl
",4.0066,0.6469503556580001,2.663810499529969
"O=C(NCCNC(=O)c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
",2.7997,0.413592489476,1.802267719693127
"COc1cccc(N(C)C(=O)c2n[nH]c(C(C)C)n2)c1
",2.2133,0.930077038389,2.5580816695173105
"CNC(=O)C1=NN=C2NC(=O)C[C@H]([C@@H]3C=NN=C3C3CCCCC3)[C@H]21
",0.8897,0.806442576308,4.784941993399976
"C=CCN(C(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
",2.0107,0.677859716523,2.1825057136890145
"Nc1nnc(NC(=O)C2CCOCC2)s1
",0.4854,0.78389173108,2.417849755655437
"NC(=O)N1CCC[C@H](C(=O)NCc2cc(-c3ccco3)on2)C1
",1.3415,0.8922189090629999,2.8803386480889976
"CC(C)(C)c1ccccc1NC(=O)CNc1cc2c(cc1Cl)NC(=O)CO2
",4.019,0.7134265203569999,2.379469961838021
"C=CC(=O)N[C@@H](OC)C(=O)OC
",-0.5659,0.365577940964,3.477928999572855
"CCOC(=O)[C@H](F)[C@H](C)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
",2.3246,0.8071270965360001,3.4676953653620015
"Cc1ccc(N2CC[C@H](CO)C2)c(Cl)c1
",2.46702,0.835565538678,2.406741684228772
"Cc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)o1
",2.95082,0.937764587676,2.467308807699803
"Fc1ccc(NCc2nnnn2-c2ccccc2)c(OCC2CC2)c1
",3.2023,0.7052680088240001,2.223207189812048
"COc1cccc(C(=O)Nc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)C(=O)[C@H](C)O3)c1
",4.2744,0.5256951787699999,2.7927905602821124
"CC1CCN(C(=O)COC(=O)c2cccs2)CC1
",2.1634,0.7910727870250001,2.0046299056299244
"Cc1ccc(C)c(-c2nn([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c1
",4.28644,0.465686158055,2.8458438778546657
"COc1ccc(Br)cc1-c1nnc2n(Cc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n12
",2.5678,0.381821656942,2.6092140500882444
"COC[C@](C)(CCO)[NH2+]Cc1ncccc1C
",0.24092,0.733845238638,4.061519898259098
"COC(=O)[C@H]1CC[NH+](CC(=O)Nc2ncccn2)C1
",-1.5071,0.684973356167,4.369421962879946
"Cc1ccc(Br)cc1NC(=O)CCNC(=O)C1=CCCCO1
",2.89662,0.8342367350159999,2.3590365085515206
"COc1cccc([C@@H](CO)NC(=O)NCc2scnc2C)c1
",1.99292,0.7635866428210001,2.775344790388996
"Cc1c(NC(=O)[C@@H](C)Sc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C
",3.54692,0.385825246582,2.7643899543362824
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccncc3)N=N2)C1
",3.1342,0.87861767864,3.4003746853439214
"CC(C)(C)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2
",3.8127,0.8634241352420001,2.134123720232891
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl
",0.2632,0.4671238801780001,3.590436610894823
"COCC[C@@H](C)C(=O)Nc1cc(F)ccc1C(=O)OC
",2.2234,0.815159471153,2.4458752765672056
"CCC(=O)N[C@](Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F
",1.82122,0.641891127147,3.3045209570857947
"O=C(CN1CSCC1=O)Nc1nc2c(s1)CCCCC2
",1.8834,0.871378802484,2.6218768033489965
"CCc1ccccc1Nc1ncnc(Nc2ccc(Cl)cn2)c1N
",4.1568,0.621021096783,2.266305044792693
"CCN(CC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1
",4.6982,0.686857075838,1.83491402460427
"COc1ccc([C@H](CNc2ncnc3ccc(F)cc23)[NH+](C)C)cc1OC
",2.0838,0.668810781744,3.4056201258747887
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
",1.0239,0.622811358476,4.018799625093153
"NC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
",2.6025,0.800060942042,1.8627689857532168
"CC(=O)c1cccc(OCc2cc(C(=O)NCc3ccn(C)c3)no2)c1
",2.7247,0.6569157135010001,2.3866590112931814
"COCc1nc(C)cc(N(C)[C@@H]2C[C@@](C)(OC)C2(C)C)n1
",2.5712200000000003,0.832888144738,4.004508489604449
"Cc1nc(CC(=O)N2C[C@H](C(N)=O)CC[C@H]2C)cs1
",1.1064200000000002,0.913040455584,3.11896180508902
"O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nn2cc(-c3ccccc3)nc2s1
",2.2609,0.642938644199,3.0119295309021243
"CC1=NC(C)=C(S(=O)(=O)NCCC(=O)Nc2cccc(Cl)c2C)[C@H]1C(=O)N1CCCCC1
",3.23112,0.614269182196,3.14992547765096
"C=C[C@]1(C)C[C@@H](O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO
",0.8143,0.403390951702,4.771240223527472
"CCOc1ccccc1[C@@H]1CCC[C@@]2(O)CC[NH+](CC(=O)NCc3ccco3)C[C@H]12
",1.8981,0.6520891378270001,4.418243110359946
"C[NH+]1CCC[C@@H](C(=O)Nc2ccc(CC[NH+]3CCSCC3)cc2)C1
",-0.276,0.7079770020209999,4.999857618217243
"CC[C@H]1CC[C@@H]([NH+](C)CC(=O)Nc2ccc(C)cn2)C1
",1.42192,0.8630742896960001,4.309215343823561
"CCOc1ccc(N2CCN(CC(=O)N3CCN(CC)CC3)C2=O)cc1
",1.4914,0.778841278741,2.153338221272392
"C[C@@H]1C[C@@](O)(Cc2ccc(OC(F)(F)F)cc2)CS1
",3.3842,0.907745146992,3.5181464204736352
"Cc1ncc(C[NH+]2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)s1
",3.14512,0.702981413229,4.001046141206434
"Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)N3CCOCC3)C2)cc1
",1.09952,0.8087991769949999,2.8177053352997325
"O=C(Cc1coc(-c2ccccc2)n1)NCCS(=O)(=O)c1ccccc1
",2.4742,0.6895318704760001,2.128484874079044
"O=C(CSCc1ccco1)N[C@H](c1ccccc1)c1nccs1
",3.8751,0.6838697790539999,2.776166825793645
"COc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1
",2.77292,0.592944225972,2.559964104848275
"COc1ccc(CNc2ncnc(OC(C)C)c2N)cn1
",1.8617,0.843001045091,2.4238355369901883
"CC1=C(C(=O)NCc2cccnc2-n2cnc3ccccc32)OCCO1
",2.315,0.782334226166,2.670207019828034
"CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(C(F)(F)F)c1
",2.659,0.768971904003,3.301700892168816
"COC(=O)CC[NH+](C)Cc1ccccc1N1CCCC1
",0.8646,0.795563019022,3.4901403238006745
"CCc1cc(=O)[nH]c(-c2ccc(N(C)CCc3cccs3)[nH+]c2)n1
",2.5538,0.7478473137620001,3.607672268872961
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH2+]Cc1ccccc1O)C2
",2.6704,0.8577293930709999,4.979217461274059
"CSc1cc2c(cc1NC(=O)c1cccc3cc[nH]c13)OCCO2
",3.9133,0.686071160134,2.4799765402537552
"O[C@H]1C[C@H](CNc2ccc3nnc(C4CC4)n3n2)[NH+](Cc2ccccc2)C1
",0.6319,0.608158478677,4.466132493160673
"CCOC(=O)CCNC(=O)N1CCCC[C@H]1c1cccc(OC)c1
",2.885,0.805933730696,2.467346282149196
"COc1ccccc1CNC(=O)c1cc(C)on1
",1.92162,0.900006493443,1.830282394317708
"Cc1c2c(cc3c1O/C(=C\c1ccccc1Cl)C3=O)CN(Cc1cccnc1)CO2
",5.01172,0.536115537864,2.7820798682819583
"CNc1ccc([C@H]2CN(Cc3ccc(OC)cc3)CCO2)nc1
",2.7054,0.915268348528,2.7126669541113326
"Cc1cccc(-c2nc(CC(=O)NC3(C#N)CCCCC3)cs2)c1
",4.0037,0.882857353703,2.414039492953229
"O=C([O-])c1ccc(OCc2nccn2C(F)F)cn1
",0.6157,0.808257397713,3.0025586677625427
"Cc1ccn(CC/C(N)=N\O)n1
",0.32802,0.30203913474,2.69689820476448
"CC[C@@H](C(=O)NCc1cccnc1)N(c1ccccc1F)S(C)(=O)=O
",2.0817,0.8182003885979999,2.756274708433794
"CCN(Cc1cccs1)C(=O)N[C@H](C)c1ccc(Cl)s1
",4.7557,0.8058969267470001,2.8211647454316746
"Cc1nn(C/C([O-])=N/c2nc3ccc(F)cn3n2)c(C)c1Cl
",1.42564,0.544896923163,3.4591394984225703
"O=C(NCc1nc(-c2cccs2)n[nH]1)NCc1ccccc1OC1CCCC1
",3.854,0.546623261642,2.49275249368954
"C[C@@](O)(CNC(=O)NCCc1ccccn1)c1ccco1
",1.4240000000000002,0.758068325985,3.0176789990438357
"COc1ccc2c(ccn2CC(=O)N2CCN(c3ccccc3OC)CC2)c1
",3.0073,0.6765804595110001,2.05698532244044
"O=C(CN1C(=O)[C@@H](C(=O)N2CCCCCC2)Sc2ccccc21)Nc1cccc(C(F)(F)F)c1
",4.5539999999999985,0.609308381354,2.8986533941116046
"O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCS2(=O)=O)cc1
",3.1471,0.895087432318,2.140460027385433
"C=CCNc1ccc([N+](=O)[O-])cc1C#N
",2.06438,0.463199770774,2.409882837378026
"O=C(Cc1cccs1)N(CC1CC1)c1ccc(Cl)c([N+](=O)[O-])c1
",4.2954,0.552417976593,2.4314652537430628
"CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2F)C2CC2)cc1
",3.1751,0.7826715159540001,2.0477656174475456
"CC[C@@H](Oc1cccc(/C=C2/SC(=O)N(c3cccc(OC)c3)C2=O)c1)C(=O)[O-]
",2.8434,0.640736766958,3.0824739753465678
"Cc1ccc(-c2nc3sc(CC(C)C)nn3c2C)cc1C
",4.58156,0.677003481262,2.4596489254719565
"COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3cccc(C)c3)S2)cc1
",3.55792,0.6335824498899999,3.1708419158923755
"Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1=O
",3.1659200000000003,0.6334399773520001,3.2677601815344604
"CCc1ccc(CC)c(NC(=O)NC[C@H]2CCO[C@@H]2C(C)C)c1
",3.994,0.803596964807,3.3115064622010597
"CN(C)[C@H]1CC/[N+](=C2\Nc3cc(Cl)ccc3Nc3ccccc32)C1
",3.6021,0.7572426878569999,3.5426348715648954
"C[C@H]1C=C(C(=O)CSc2n[nH]c(-c3ccccc3)n2)[C@@H](C)[NH+]1Cc1ccco1
",2.528,0.600501387737,4.328176079663773
"CS[C@H]1CC[C@@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)OC(C)(C)C)C1
",3.1747,0.83349094279,4.713447880986204
"Cc1cc(-n2c(C)cc(C(=O)C[NH+]3CCCC[C@H]3CCO)c2C)no1
",1.39306,0.783800390112,4.426062204250021
"Cc1ccc([C@H](C)[NH2+]Cc2cn(CCC(N)=O)c3ccccc23)cc1C
",2.95814,0.669531899281,3.4075894623851264
"[NH3+]C1CCN(Cc2ccc(Cl)nc2)CC1
",0.9413,0.774602109885,2.924757447963131
"CC(C)NS(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1F
",1.7618,0.896477436489,2.9698249739864746
"Cc1ccc(OCCn2cc[nH+]c2)c(/C=C/C(=O)[O-])n1
",-0.15228,0.707081496841,4.090278548427875
"Cc1ccc([C@H](C)[NH+](C)CCC(=O)N2CCc3sccc3C2)cc1
",2.60722,0.884250929023,3.854333953058872
"Cn1nc(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)ccc1=O
",-1.4243,0.745268593356,4.138323639408546
"COc1cccc(CNC(=O)[C@H](C)S(=O)(=O)c2ccc(C)cc2C)c1
",2.79064,0.853408064553,2.51306810800098
"C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)c2cc(F)ccc2C(=O)N1
",3.3969,0.8396688456820001,2.868710000783503
"O=c1nc[nH]c([O-])c1CN1CCOCC1
",-1.3243,0.691115449431,3.0441306143316447
"COc1ccc(CCNC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
",2.8119,0.5928122909260001,2.0969988084975033
"COc1ccccc1N1CCN(C(=O)C[C@H]2CSc3nc(C)cc(=O)n32)CC1
",1.94602,0.735222158657,2.9349827309666363
"Cc1cc(C)nc(SCc2ccc(C(=O)Nc3cccc4c3ccn4C)o2)n1
",4.72274,0.375449463938,2.4691150446626637
"O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)[C@@H]1Cc2cc(Cl)ccc2O1
",2.8912,0.729097343761,2.967340188918804
"C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Br)[C@@H]1C
",3.5468,0.807792751124,2.935801630173014
"O=C(Nc1cnn(CC2CC2)c1)c1cc(-c2ccccc2)on1
",3.2004,0.773548433619,2.2169579130427195
"C[C@@H](NC(=O)c1cccc2ccnn12)C(N)=O
",-0.0621,0.799585886135,2.9985123696175258
"C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@H]12
",3.8792,0.7104604534919999,3.90273112824852
"CN(CCc1cccs1)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
",3.1567,0.494780061053,2.447346794139806
"CCn1c2ccccc2c2cc(N[C@H](C)C(=O)NC3CC3)ccc21
",3.8934,0.72411874932,2.506490173551912
"Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)c1
",4.6977400000000005,0.666072567519,2.7204519141052876
"Cc1nc(N(C)C[C@H]2CCC[NH+](C)C2)nc2cc(S(C)(=O)=O)ccc12
",0.70262,0.8813659837350001,4.2270813346848035
"CC[C@@H]1CC[C@@H](N(CC#N)C2CCCC2)C1
",3.33328,0.667076553961,3.3911608481039845
"COc1ccc(NC(=O)c2cc(Cl)ccc2OC(C)C)c(OC)c1
",4.3967,0.803773657597,1.8189642725214876
"Cc1n[nH]c(C)c1SCC(=O)Nc1cccc(Br)c1
",3.5198400000000003,0.8182982356399999,2.2640100465724107
"COc1ccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)cc1
",3.98192,0.68067876697,2.0645954736732754
"COc1ccnc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1
",2.77772,0.932573858102,2.14376085828866
"COCC[NH2+]Cc1ncoc1-c1ccc(C)cc1
",1.35982,0.7926372062989999,3.4179595088321517
"COC(=O)c1ccc2c(c1)NC(=O)CO2
",0.8041,0.7029410727869999,2.0137100418808402
"Cc1cc2occ(CC(=O)Nc3c(C)cccc3C)c2cc1C(C)C
",5.66266,0.652996076075,2.2345141124308228
"C[C@H]1CN(S(=O)(=O)Cc2ccccc2)CCN1S(=O)(=O)Cc1ccccc1
",2.0525,0.736571029322,2.652008587413249
"Cc1nn(C)c2c1nc(N)n2-c1ccccc1F
",1.78872,0.715664702844,2.591532964453453
"Cc1cc(F)ccc1S(=O)(=O)N(C)c1c(C)noc1C
",2.56406,0.8714546782879999,2.471312312082293
"CS(=O)(=O)c1cccc(OCC(=O)NC[C@H]2CCCO2)c1
",0.7641,0.8524742126729999,2.4510788947413586
"COc1ccc(/C(N)=N\OCc2cc(-c3ccccc3)on2)c(OC)c1
",3.1959,0.392411494196,2.330158720232891
"O=C(NCCCC(=O)N1CCc2ccccc21)c1cccc(F)c1
",2.925,0.851494236544,1.9050909979699533
"O=[N+]([O-])c1cnc(Oc2ccc3nccnc3c2)c(Br)c1
",3.4878,0.520245843166,2.438616697355247
"COc1ccc(OCC(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1
",3.0497,0.549327287346,2.208262908442503
"Clc1cscc1-c1cscc1Cl
",4.7834,0.637191031632,3.3320175795073848
"COC(=O)[C@H](OC(=O)c1cc2ccccc2cc1O)c1ccccc1
",3.6165,0.7179994199680001,2.445863299512036
"Cc1cccc(NC(=O)N[C@@H]2CCC[NH+](C)C2)c1Cl
",1.44702,0.762968983935,4.060839185908492
"COc1cc(Br)c([C@H](O)c2cc(C)cc(F)c2)cc1OC
",3.99552,0.869587863797,2.642074626574201
"Cc1cc([C@@H]2CCC[NH+]2Cc2ccc(O)cc2)on1
",1.6086200000000002,0.887860724148,4.425523128381112
"COCc1cc(C)nc2sc3c(=O)n(-c4ccc(F)cc4)nnc3c12
",2.98432,0.558709049077,2.5955201419187865
"C[C@@H](Cc1cccs1)[NH+](C)C[C@@H](C)CCl
",2.0687,0.7367147273720001,4.7300780974156185
"COC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
",3.94094,0.488260952781,2.7366388789112257
"O=C([O-])[C@@H]1CN(c2nc(-c3ccccc3)no2)CC[NH2+]1
",-1.7615,0.7553307941680001,4.047222314586659
"CC(=O)c1cccc(NC(=O)[C@H](C)N2CCN(C(=O)c3ccco3)CC2)c1
",2.2672,0.819445292548,2.452370733162237
"C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",0.2947,0.657347439323,4.0179788492388715
"O=C(C[C@@H]1CCCO1)NCCCO
",0.0541,0.6145898475930001,2.5306983302836947
"C[C@@H]1CN(CC#N)C[C@@H](C)O1
",0.6191800000000001,0.528967007247,3.3341405351398388
"COc1cc(CNc2ccc(C)cc2OC)c([N+](=O)[O-])cc1O
",3.23812,0.617133207099,2.169214498248559
"CC1CC[NH+]([C@H](C)CNC(=O)C2=CCCCO2)CC1
",0.5002,0.7945351664399999,4.540118681110543
"CCOC[C@@H]1CCCN(C(=O)NC[C@@H](OC)c2ccc(F)cc2)C1
",2.9713,0.823370468334,3.0522384779457505
"O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
",3.7389,0.504994942339,2.4027139982517163
"CS(=O)(=O)CCCC[NH+]1CCC[C@H]1Cc1ccc2ccccc2c1
",2.2544,0.782940815,4.0742629024981785
"Cc1ccc(N)c(S[C@H]2CC[NH2+]C2)c1
",1.00502,0.7238280201299999,4.344784810457652
"CSCC[C@@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
",2.7195400000000003,0.719239618711,4.4135273294414885
"C[C@H]1CC(C(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)C[C@H](C)O1
",4.473,0.811070557212,3.5055584941936884
"O=C(c1ccc(F)c(F)c1F)N1CCCCCC1
",3.1201,0.6985187601299999,1.9099255798380683
"C[C@@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCOc2ccc(Cl)cc2Br)C1=O
",3.8567,0.381467315053,2.7894930331644385
"O=C([O-])[C@@H]1[NH2+]CC[C@H]1c1cc(F)c(F)c(F)c1
",-0.7269,0.729709958723,4.7026993559340005
"CSCc1nc2ccccc2n1CC(=O)NC[C@H]1CCOC1
",2.052,0.889306032722,2.786208158875347
"Cc1cc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)ccc1Br
",4.09202,0.717585768224,2.274304917204603
"Cc1ccc(NC(=O)[C@@H](Sc2nnc(-c3cccnc3)n2N)c2ccccc2)cc1
",3.83442,0.35461529361,2.6343256447716072
"Cc1cc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2)c(C)o1
",4.5994199999999985,0.7000666329809999,2.0197995518337226
"O[C@H](CSc1ccc(F)cc1)[C@@H]1CCOC2(CCC2)C1
",3.628,0.8381957480760001,3.837788376894297
"COc1cc(CO)c(Br)cc1OCc1ccc(F)cc1
",3.6681,0.8776942581139999,1.886255630556274
"C#CCN1CCN(C[C@H](O)COc2ccccc2C)CC1
",0.98552,0.8032301384839999,2.6188451528899908
"O=C([O-])C1(Cc2cc(F)cc(Br)c2)CCCCCC1
",3.2212,0.787182102959,2.795409756296652
"COC(=O)c1sccc1NC(=O)C[NH+](C)[C@H](C)C1CC1
",0.7864,0.775746365196,4.092375994234047
"Cn1c(-c2ccccn2)nn(CCNC(=O)c2cccc(Cl)c2)c1=O
",1.7272,0.759342044316,2.2495866641289712
"COc1cccc(F)c1[C@H](C)NC(=O)N(C)C[C@H]1CC[NH+](C)C1
",1.0713,0.862503989166,4.320932727999366
"COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(C)=O)C2)(c2ccccc2F)C1=O
",1.6865,0.634551893418,3.3215383094306614
"Cc1ccc(S(=O)(=O)N2CC(=O)N(c3ccccc3C)[C@@](C)(C(=O)NC3CCCCC3)C2)cc1
",3.54854,0.6879728054209999,2.9352407625326595
"C[C@@H]1CN(C(=O)C[NH+]2CCC(CC(=O)[O-])CC2)C[C@@H](C)O1
",-1.9429,0.69577328356,4.92506005269653
"Cc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2Cl)cn1
",3.46072,0.6821697330500001,2.065793267918909
"c1ccc2sc(-c3cc(NCCN4CCOCC4)nc4ccccc34)nc2c1
",4.2556,0.52954115156,2.291149852354972
"COc1cc(CN2CCC([NH+]3CCC[C@@H]3C)CC2)cc([N+](=O)[O-])c1O
",1.3406,0.625562160093,4.219695171282988
"C[C@@H]1OCC[C@H]1C[NH2+]Cc1ccccc1
",1.175,0.7959154641509999,4.124886674289884
"Cc1nc(C(=O)NCC2(c3cccs3)CCOCC2)cs1
",2.99122,0.931702865853,2.658433279952977
"O=C(CN1C(=O)CCC1=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
",0.0132,0.782457840542,2.5699560405737927
"Cc1cc(F)cc(C(=O)Nc2c(F)cccc2F)c1
",3.66462,0.8579351827399999,1.8548584109801391
"COc1ccc(CN2C(=O)/C(=C/C3=Cc4cccc(OC)c4O[C@@H]3C)SC2=S)cc1
",4.8125,0.470552618726,3.0437580991326616
"CCCN1C(=O)CCc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc21
",1.38848,0.889423019497,2.6368538204658805
"CC[NH2+]Cc1ccc(OC(C)C)c([N+](=O)[O-])c1
",1.4653,0.609334668836,3.229333805920824
"Cc1ccc(C(C)(C)CC(=O)NCc2csc(=O)[nH]2)cc1
",2.72892,0.8875076152500001,2.6683391111483488
"COc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1
",3.649,0.660957107721,1.7992083044423648
"Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)no1
",1.73114,0.8994901110619999,2.5137464341098337
"COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)cc1OC
",3.4404,0.653037553879,2.855612505622988
"COC(=O)[C@H](C)[C@@H](NC(=O)c1sccc1C)c1ccccc1
",3.33672,0.8448628234669999,2.9020564437973366
"O=C1N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
",3.7147,0.648801189504,3.1302085778763957
"C[C@H]1c2ccccc2O[C@@H]1C(=O)N(CCC#N)CCC(F)(F)F
",3.24578,0.821118766539,3.5341933784098494
"CCCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21
",4.4737800000000005,0.582733541823,2.908454256176848
"COC[C@H](O)CN(C)C(=O)CCc1ccc(Br)c(C)c1
",2.1558200000000003,0.827546543001,2.699995789387719
"CC(C)[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1nc(C2CC2)no1
",2.6548,0.7294251312109999,3.043973724624185
"O=C(N[C@H](Cn1cncn1)c1ccccc1)N1CCC[C@@H](CO)C1
",1.4333,0.8780842082089999,3.063844870964496
"COc1cc(I)c(C(=O)NNC(=O)c2ccc(C)s2)cc1OC
",2.75312,0.556733915815,2.257515597149657
"C[C@H](NC(=O)N[C@H]1CCC[C@@H]1CO)c1nnc2ccccn12
",1.2505,0.8018205379340001,3.4172086199045952
"CC(=O)N1CCC([C@H]2CC=CCN(Cc3ccccc3)C2=O)CC1
",2.8498,0.795718868436,2.8206823632036926
"Cc1[nH+]n(C)c(N(C)C)c1CNCc1cccc(C[NH+](C)C)c1
",0.14792,0.782670258833,4.081491421325483
"CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1
",3.03404,0.900747039487,3.0842356648790643
"COc1ccc(CNC(=O)[C@H](C)CCc2ccccc2F)cn1
",3.1144,0.842668747653,2.536827222591418
"Cc1nc(Nc2ccccc2F)c2c3c(sc2n1)CCC3
",4.37112,0.7309598673409999,2.2377916658293953
"Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])Cc3c[nH]cn3)ccc12
",0.61622,0.623445705973,3.528948879396152
"Cc1c(NC(=O)C(=O)NCC2(C)Cc3ccccc3C2)cccc1C(N)=O
",1.95372,0.72596908302,2.461924731068791
"O=S(=O)(Nc1ccc(-c2noc(-c3ccco3)n2)cc1)c1ccccc1
",3.7974,0.558585160317,2.0491505420952407
"CCCCN(CC(N)=O)C(=O)/C=C/c1ccc(Br)s1
",2.6378,0.769842061496,2.547994209796705
"C[NH2+]C[C@H]1CCCCN1S(=O)(=O)N(C)CCS(C)(=O)=O
",-1.7447,0.637099741008,3.9453134962092
"Cc1cncc(NC(=O)NC[C@@H](O)c2c(Cl)cccc2Cl)c1
",3.5519199999999995,0.777786980335,2.7503056210443266
"CCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2SCC)sc(C)c1C
",4.61554,0.653941636234,2.3731893714014323
"Cc1cc(C[NH2+][C@H](C)c2cccc(N3CCCC3)c2)ccc1F
",3.55892,0.873011634665,3.3166498369001847
"CCC[NH2+][C@@H]1[C@H](N2CCN(CC)CC2)CCCC1(C)C
",1.5446,0.834335186381,4.143804016212068
"C[C@@H]1CC[C@H](NC(=O)Nc2cc(C(=O)N(C)C)ccc2F)[C@H](C)C1
",3.4737,0.868920840757,3.0976616677222277
"C[C@H](NC(=O)Nc1ccc(C(N)=O)nc1)c1ccc(Cl)s1
",2.7781,0.801492891563,2.7471604844549766
"C#CCn1c(C)cc(CC)c1C#N
",1.8638,0.629883315069,3.1371623873714634
"Cc1ccc(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)cc1C
",4.3734199999999985,0.754041863438,2.910391225764485
"Cc1cc(OC(=O)CCCNC(=O)C2CC2)cc(C)c1Cl
",3.1686400000000003,0.491628201708,2.091939976707472
"Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2[N+](=O)[O-])c1C
",2.85124,0.6322214021720001,2.0490156216413435
"COc1ccc(N2CCN(CCOc3ccc(Cl)cc3Cl)CC2)cc1
",4.203,0.7192171041419999,1.8087800823304896
"CC(=O)Oc1ccc2nc(CCCOc3ccc(Cl)cc3Cl)oc(=O)c2c1
",4.4317,0.32651127003,2.317722722971625
"COc1ccc([C@@H](CNC(=O)c2cccc(N(C)C)c2)c2c[nH]c3ccccc23)cc1
",4.8044,0.43729496594,2.598445495351488
"C[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Br)C(=O)[O-]
",1.1244,0.8751671318,3.2119679115978967
"CC1CCC([NH2+][C@H](C)CCn2cncn2)CC1
",1.1988,0.846453833125,4.166097439259129
"C/[NH+]=C(/NCCOc1cccnc1)N[C@@H]1CCOc2ccccc21
",0.2298,0.426868676842,3.420450067758781
"CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CCC(=O)C[C@]4(C)[C@@H]3CC[C@@]21C
",4.8034,0.66530419137,4.125309803039602
"O=C(c1csc(-c2ccsc2)n1)N1CC[C@H](c2ccccc2)C1
",4.5013,0.6724338790559999,2.650510943440704
"C=CC[NH+]1CCCN(C(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC1
",2.9286,0.6517121565990001,3.6450666349745213
"Cn1cc(Nc2cccc(NC(=O)[C@@H]3CCCN(C(=O)Cc4ccccc4)C3)c2)cn1
",3.5835,0.626666726848,2.6322821591371413
"O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1
",3.7826,0.378526127573,2.2346076073988232
"C[C@@H]1CSC(N(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c2ccc(Cl)cc2)=N1
",5.7258,0.372083682588,3.1635921932405555
"Cc1ccc([C@@H](CO)[C@@H]2CS(=O)(=O)c3ccccc32)cc1
",2.64202,0.944789623753,3.268064966602028
"O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
",4.0941,0.82159631471,2.2992762166742557
"COc1ccccc1[C@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)[NH+]1CCCC1
",1.91858,0.720611575624,3.837203702242197
"C[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C[C@H](C)O1
",3.3953,0.668171199452,3.1252863683329366
"CCC(=O)C[C@@H]1CC[C@@H](C)[C@H](C)C1
",3.4279,0.639776773279,3.3789716061332564
"Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1cccn1C)[NH+](C)C
",0.92742,0.7019656526620001,3.612039374969304
"O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1cccc(F)c1
",1.822,0.622474868643,2.2389146977151047
"Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)c(Br)c2)C(C#N)=C(N)O3)cc1
",4.5049,0.605266164313,3.232854741259405
"Cc1cc([C@H](Br)C(C)(C)S(C)(=O)=O)ccc1F
",3.39332,0.7834366434819999,3.045802568681204
"O=C([O-])CC[C@@]12CCCC[C@]1(O)OC(=O)CC2
",0.1025,0.727117469647,4.573084882156161
"Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccc([N+](=O)[O-])cc21
",3.07642,0.5781384093949999,2.5209080992067925
"CN1CCC([NH+](C)CCC(=O)[O-])CC1
",-2.2647,0.590485058634,4.958320093858461
"CCCn1nc(C)c(C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)c1C
",0.8689399999999999,0.8137871761200001,3.5096306177084666
"O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1
",3.8605,0.6167430631399999,2.5217525116267048
"COCc1cc(C(=O)[O-])ccc1F
",0.3356,0.693694140468,2.601260848909924
"CCc1nc(CCNc2ncnc3sc(C)c(C)c23)no1
",2.90814,0.774102095926,2.6000743896629377
"Cc1cc(OC(F)F)c(C(=O)Nc2nccn(C)c2=O)s1
",2.00392,0.941171416465,2.6581699362216438
"C[C@@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
",4.1906,0.216199559796,3.0206896653863016
"C[C@H]1CCC[C@@H](O[C@@H](C)C(=O)Nc2nccn(C)c2=O)C1
",1.7026,0.924033766941,3.4359622291143883
"O=C1C[C@H](C(=O)NCCC2=CCCCC2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21
",4.9397,0.55438162405,3.2343251683448835
"Cc1ccc(CC(N)=S)cc1
",1.82362,0.681072612087,1.7415957209126152
"CC(=O)c1ccc(OC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cc1
",3.7374,0.47636538703,2.6456924890318483
"Cc1nnc(S[C@@H](C)C(=O)N(C)c2ccccc2)s1
",2.99012,0.8047968839059999,2.653052740133281
"O=C(Cc1csc(-c2ccccc2)n1)Nc1cccc(F)c1
",4.1304,0.756765640907,1.7847154244944503
"CC1CCN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC1
",0.3885,0.8188822521539999,2.3045708694543343
"C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)c1ccc2c(c1)OCO2
",2.7662,0.716125791041,3.5791979218569026
"CCSC1(CNC(=O)c2cccc(CC)c2O)CCOCC1
",2.9867,0.836310380459,2.9759049949038783
"CCOC(=O)[C@H](CC)[NH+](C)Cc1ccc(C)o1
",0.94442,0.763818206507,4.301928452923969
"Cn1cc(CN[C@@H]2CC[C@@H]([NH+](C)C)C2)c(-c2ccncc2)n1
",0.6373,0.867258579118,4.0834099296557405
"COc1ccc(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)cc1Br
",5.2010000000000005,0.519041153863,2.197085628463098
"Cc1ccc(Cc2nc(CCNC(=O)c3c(F)cccc3F)n[nH]2)cc1
",2.95462,0.706653188812,2.313375435409608
"COC(=O)c1ccccc1OC(=O)c1nn(C)c(=O)c2ccccc12
",1.9393,0.538707901902,2.038706620792027
"Cc1ncsc1C(=O)NCc1cccc(F)c1
",2.52062,0.907763892428,1.9967569664559408
"CC(=O)c1cnc(NC(=O)[C@@H](C)CCc2ccccc2F)s1
",3.6922,0.8030465900920001,2.7416778782952704
"C[C@H](OC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1
",3.7394,0.8950464824140001,3.417455687176908
"O=C(/C=C/c1ccccc1)c1c[nH]c2ccccc12
",4.064,0.528879236275,1.852965976491552
"Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2NCc2ccncc2)n1
",4.74624,0.51294655116,2.537224862936922
"CCN(Cc1ccccn1)C(=O)COCC[NH3+]
",-0.3114,0.685697636352,2.8827838895328632
"CCc1nnc(CNc2c(C)cc(C)cc2C)o1
",3.16936,0.885738815957,2.3141806567611454
"Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1
",2.88052,0.569904960062,2.742307694452517
"CC1(C)C([NH2+][C@H]2CC[C@H]([NH3+])C2)C1(C)C
",0.1474,0.650728215256,5.687686938380902
"O=C(NNC(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(F)cc1
",2.2085,0.845309770689,2.8255519348022826
"COc1ccc(-c2ccc(=O)n(CC3CCN(C(=O)c4ccccc4F)CC3)n2)cc1
",3.6104,0.615378730254,2.178023841891074
"CCCCc1nnc(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)s1
",2.8645400000000003,0.784679976236,2.3645529597870194
"Nc1c2c3c(sc2nc[n+]1CCCN1CCOCC1)CCCC3
",1.7671,0.87296228396,2.8708940716163682
"C[C@H](NC(=O)c1cc(C2CC2)on1)c1ccc2c(c1)OCCO2
",2.8142,0.932936728951,2.8067169697673187
"N#Cc1ccccc1C[C@H]1COCC[C@H]1[NH3+]
",0.74778,0.807617518382,3.8548745604785664
"O=C(CNc1cccc(Br)c1)N1CCCCC1
",2.8735,0.922976527062,1.8263328298782329
"O=C(Nc1c[nH]nc1-c1ccccn1)N1CC[C@H](CO)C1
",1.3178,0.8020775565610001,3.169341142801718
"CC(C)CCc1noc([C@H]2Cc3[nH+]c[nH]c3CN2)n1
",1.1874,0.877558822634,4.569832294164156
"CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc(F)c(F)c1)C2
",2.0493,0.866993452826,3.6988162643297313
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1
",1.547,0.8673339256329999,4.05313223675273
"Cc1nc(COc2ccc(/C=C3\CCc4oc(C(=O)[O-])c(C)c4C3=O)cc2)no1
",2.43444,0.606414688894,3.1125180172060283
"COc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
",4.45,0.726318043621,2.4322118948796088
"Nc1nc(NCCc2cc(F)cc3c2OCOC3)[nH+]c2ccccc12
",2.2913,0.761981260246,3.5136080328046715
"C[C@H](OC(=O)c1ccc(C#N)cc1)c1ccc2c(c1)OCCO2
",3.24748,0.800998682226,2.5616903963407456
"O=C(c1ccc(CN2CCc3sccc3C2)cc1)N1CCCC1
",3.5424,0.840813440441,2.023892261661617
"CCc1nc2n(n1)CCC[C@H]2N[C@H]1CCN(c2c(F)cccc2F)C1=O
",2.3487,0.908989429611,3.70435205836864
"COc1cc(C(C)=O)ccc1OC(=O)c1cccc(N(C)C)c1
",3.1830000000000003,0.474919891788,1.8758430696771315
"O=C1[C@H]2CCC[NH+]2[C@H](c2cccnc2)N1c1ccccn1
",0.5693,0.8921498164560001,4.485002367729943
"CC[C@@H](CSC)NC(=O)NCc1cccnc1-n1cncn1
",1.6031,0.8164303339300001,3.1163165379962257
"COc1cc(CN2CCOC3(CCCCCC3)C2)c([N+](=O)[O-])cc1O
",3.2342,0.652289680365,3.0847189874860352
"Cc1cc(Br)ccc1N(C)C(=O)/C=C/c1ccco1
",4.02672,0.771531983283,2.4143244152226297
"C#CCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc([N+](=O)[O-])ccc21
",2.9285,0.301725472296,2.701801390816509
"O=C(Nc1cccc(Br)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
",3.3129,0.764894298266,2.5835305427855264
"C[C@H]1COC[C@H](C)N1CC(=O)Nc1cc(Cl)ccc1C#N
",2.25938,0.932023008978,3.1965253046859203
"O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc2c(c1)OCCCO2
",1.9946,0.649165709303,2.419468318987013
"CC(C)C[C@H]1CC[NH+](Cc2cccnc2Cl)C1
",2.1859,0.817122296356,4.568429665298551
"CC[C@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1cnn(C)c1
",1.2155,0.752678330399,3.758627870413808
"COc1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
",2.1293,0.549203235704,3.667683171968157
"CCn1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nn(CCOC)c1=O
",3.3979,0.560240155188,2.304630638717006
"CCCS(=O)(=O)[C@H](C)C(=O)N1CC[C@@H](C(N)=O)c2ccccc21
",1.2055,0.882786847885,3.3372247857122237
"COc1ccccc1OCCNC(=O)c1ccc2ccccc2c1O
",3.3628,0.664102613789,1.8199685438689488
"O[C@H](C[NH+]1CCC[C@@H]1C[NH+]1CCCCC1)c1ccccc1
",-0.1639,0.713054232906,5.423148521576098
"N#Cc1ccc(NCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1
",4.00258,0.703768968928,2.9806685653766585
"CN(C(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1ccccc1F
",2.8773,0.757022792138,2.744097178386305
"COCCOC[C@H]1CC[NH+](Cc2cc(F)cc(F)c2)C1
",1.0326,0.7672267133759999,4.317139556987084
"C[C@@H](CS(C)(=O)=O)[NH+](C)C[C@H]1CCC[C@@H](C)C1
",0.7605,0.807632605266,4.734292741690429
"C[C@H](CC[NH2+]C1CCCCCCC1)[S@@](C)=O
",1.8198,0.794041946153,4.6496117511140165
"O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc(Cl)o1
",2.9262,0.706749270259,2.090623439441524
"COc1cc(/C=C2/SC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCCC(=O)[O-]
",3.07174,0.620431436386,2.6244351078076993
"O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)c1ccc(Cl)cc1
",4.267,0.5381753525990001,1.8553795878249928
"C[C@H](C(=O)[O-])[C@@H](C)[NH2+]Cc1ccc(F)c(F)c1
",-0.1973,0.804041778911,4.4055575499139366
"CC[NH+]1CCC[C@@H]1CNC(=O)c1nc(COc2c(C)occc2=O)no1
",-0.29278000000000004,0.7191551881280001,4.5617526820692635
"CCC[NH+]1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)CC1
",1.2826,0.870141542548,3.1628646977151043
"Cc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1F
",4.4039199999999985,0.639407305772,1.722113313893434
"COC(=O)Cc1nc(Nc2ccc(OC)cc2OC)c2c(C)c(C)sc2n1
",3.78444,0.6251846694200001,2.405670577222637
"COc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
",4.9147,0.6258541952350001,1.8062319842661552
"O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(Oc2ccncc2)c1
",4.434,0.380852229409,2.153837796157548
"Cc1ccnc(NC(=O)CN(C)C(=O)c2ccnc3ccccc23)c1
",2.64892,0.792925438917,2.1175431104995024
"Cc1cccc(C)c1C(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1O
",2.70204,0.7113304911949999,2.1127933176246056
"CCOC(=O)C1(C)CCN(C(=O)NCc2cccc([N+]3=CCCC3)c2)CC1
",3.07,0.630628079086,3.1779475402596
"C[C@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)Nc1ccc(-c2cc[nH]n2)cc1
",2.362,0.865917435853,3.612088505791207
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+]2CC[C@@H](C)C2)C1
",-2.4644,0.608457809828,6.553909501101232
"C[C@H]1CCN(C(=O)CN2CCN(c3ncccn3)CC2)c2ccccc2S1
",2.5161,0.8107071931059999,2.85600585846332
"COC(=O)Cc1csc(Nc2ncnc3sc(C)c(C)c23)n1
",3.2237400000000003,0.726826756156,2.4963590891966843
"Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)[O-])c(C)c3cc2c1C
",2.59618,0.621223656641,3.455848449811395
"COC(=O)[C@H](NC(=O)[C@@]1(C)CCCO1)c1ccc(F)c(F)c1
",1.8642,0.867502493906,3.3209627867985976
"CCN(C/C(N)=N/O)C(=O)[C@H]1CSc2ccccc21
",1.4708,0.382226912989,3.278830969451133
"CC(=O)Nc1ccc(OC[C@@H](O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
",0.1894,0.6773960076000001,3.012632105725332
"O=C(NC1CCCCC1)c1cccnc1Nc1ccccc1
",3.8877,0.8701616432420001,1.8200750731630877
"CCC(CC)NC(=O)[C@H](C)N1CC[NH+](CC(C)C)CC1
",0.5362,0.729789534363,4.153326558618486
"COc1cc(C[NH2+][C@H](C)c2ccncc2)cc([N+](=O)[O-])c1O
",1.5286,0.627983705653,3.64690309897623
"Fc1ccc2c(c1)[C@@H]([NH2+]CCC1=CCOCC1)CCO2
",1.9495,0.859232275742,4.195287184433352
"CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cccc(C[S@@](C)=O)c1
",4.1441,0.762769674937,2.740464821915172
"O=C(OCC(=O)N1CCO[C@H]2CCCC[C@H]21)c1ccc(CO)cc1
",1.5057,0.8534875866339999,2.904385310524935
"CCSC[C@@H](C)N(C)C(=O)c1ccc(-c2cscn2)cc1
",4.0237,0.776783796944,3.0736582950021143
"Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)c1
",4.84946,0.329877086171,2.5186443494802724
"COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)N(C)C)C2=O)cc1OC
",0.645,0.775716126447,2.7223827801155203
"C[C@@H]1CCCN(c2ncnc3c2[nH]c2ccc(F)cc23)C1
",3.4865,0.7272440028720001,2.817367372309913
"C[NH2+][C@@H](Cc1cc(C)nn1C)C(C)(C)[NH+]1CCCC1
",-0.7098800000000001,0.7581604689929999,5.181811186041509
"COCc1cccc(C(=O)NC[C@@H]2COc3cc(OC)ccc3C2)n1
",2.2177,0.873955903766,2.81086584555754
"COCc1cc(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc1F
",3.0832,0.629976096756,2.204144859099088
"CCC[C@H]1C[C@@H]1NC(=O)COc1ccc(C=O)cc1Br
",2.9452,0.769606168263,3.1019155546736075
"CC(C)(C)N1C[C@H](NC(=O)NC[C@@](C)(O)c2ccccc2)CC1=O
",1.5927,0.78949711009,3.288644482122569
"c1ccc(NCc2n[nH]c(-c3cccnc3)n2)cc1
",2.4788,0.7465936798989999,2.20749752652047
"Cc1ncc(CNc2nc(Cl)ncc2Br)s1
",3.26952,0.8675839651080001,2.6963761676560245
"Cc1cccn2c(=O)c(C(=O)N3CCC[C@@H]3C[NH+]3CCCCC3)cnc12
",0.67632,0.896393224864,3.9603374834599423
"O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCO
",2.3161,0.473315137731,2.4989278162363657
"CCN(CC)c1ccc2cc(C(=O)Nc3ccc(Cl)cc3)c(=O)oc2c1
",4.5449,0.6399209150999999,2.0974969288735643
"COc1ccc(S(=O)(=O)NCC2(c3c(F)cccc3Cl)CCOCC2)cc1OC
",3.523,0.691943120907,2.468705947162249
"Cc1cccc(C)c1NC(=O)N(C)CC[C@@H](C)O
",2.53804,0.8609579854080001,2.554769458449736
"Cn1c(=O)c2c(ncn2CCOc2cccc(C#N)c2)n(C)c1=O
",0.38438,0.706280852313,2.3651136306260696
"O[C@H]1C[NH+](Cc2ccc(-c3cccc(Br)c3)o2)C[C@H]1O
",0.8294,0.7888759832760001,4.457131653829345
"CC(C)[C@@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(F)cc1
",3.2834,0.487904252199,3.136715787392391
"COC(=O)CN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)C(C)C
",-0.8141,0.684697187273,4.038173701757602
"CCCC[C@@H](C)[NH2+]C[C@H]1CSc2ccccc21
",3.018,0.812011582125,4.173909826209068
"C[C@H](CNC(=O)OC(C)(C)C)CC(=O)N1CCC(O)(C(F)(F)F)CC1
",2.4531,0.798619209256,3.20871833076464
"C[C@H]1Oc2ccc(-c3csc(NC(=O)COc4ccc(Cl)cc4)n3)cc2NC1=O
",4.2004,0.608955856874,2.73548217223669
"O=C(CSc1nnnn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1
",2.4404,0.399962173551,2.033161090295261
"CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1
",3.3784,0.454411020578,2.352372041589998
"CCN(CC)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
",2.7197,0.919008088684,3.8842012262833285
"Cc1cc(C)n(-c2cccc(NC(=O)/C=C/c3ccc(C(N)=O)cc3)c2)n1
",3.2399400000000003,0.6736566287279999,2.1232443828906518
"C=CC[NH+](C/C=C/c1ccco1)CCO
",0.35600000000000004,0.64896695881,4.749528855197337
"CCCN(C)c1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1
",3.9248,0.653148997987,2.655252192991954
"[NH3+][C@H]1CCC[C@@H](N2CCC[C@H]2c2cccnc2)C1
",1.7716,0.870381787573,3.948996604115102
"CCc1noc(CCN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)n1
",2.7746,0.772485794321,3.2691071392662554
"C[C@H]1Cc2ccccc2N1CCNC(=O)C1(C#N)CCCC1
",2.63778,0.926088526397,2.9999846698643573
"Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1
",3.82974,0.6870344147740001,1.83511862512572
"CC[C@@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)CCO1
",0.1279,0.81951598704,3.1919604940401816
"CCC(=O)CCc1ccc(F)cc1Br
",3.4999,0.7901083605320001,2.09783807557068
"Cc1c(C(=O)Nc2ccc(F)cc2OCC(F)F)cnn1C
",2.76382,0.918069437825,2.3153518187252167
"C[C@@H](N[C@H]1CCc2[nH]ncc2C1)c1c(Cl)ccc(F)c1Cl
",4.0637,0.803652666285,3.5339392821170224
"Cc1oc2c(c1C(=O)NCCNC(=O)c1c(C)oc3c1CCCC3)CCCC2
",3.4068400000000003,0.7584314723890001,2.8287636985088174
"O=C(CN1CCO[C@@H](CNc2cccn[nH+]2)C1)NCc1ccccn1
",-0.2802,0.743035472277,3.661226240567935
"Cc1noc([C@H](C)NC(=O)[C@@H]2CCCc3ccccc32)n1
",2.67532,0.937282776318,3.073335357736318
"CCN(C(=O)c1cc(C(C)C)n(C(C)(C)C)n1)c1ccc(C#N)c(Cl)c1
",4.95328,0.729668251804,2.7604883523399164
"Cc1cc(C)c(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)c(C)c1
",3.19156,0.7330719458239999,2.327775643309815
"N#Cc1c(F)cccc1N1CCN(Cc2cnc[nH]2)CC1
",1.74268,0.940054775724,2.340550556119433
"C[C@@H](C(=O)NC[C@H](O)c1ccccc1F)c1ccc2ccccc2c1
",3.9322,0.716003254801,2.7432782822565223
"CCC[C@H]1[C@H](C)CCCN1C(=O)Nc1cccc(S(=O)(=O)NC)c1C
",3.33562,0.822386082771,3.2413331544762656
"Cc1cc(F)ccc1-n1ccc(C)c(C(=O)[O-])c1=O
",0.95694,0.819240681986,2.673491477461168
"C[NH2+][C@H](Cc1ccc(O)cc1)[C@@H]1COc2ccccc2C1
",1.7478,0.905022597728,3.640363844495462
"O=c1cc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2sccn12
",2.9328,0.68259682471,2.3415101087652257
"CSc1ccc(N[C@@H]2CCC[C@H]2SC)nn1
",2.8945,0.830616802166,3.7578280721842527
"N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1
",1.96418,0.739182190872,3.5949826641241365
"Cc1cnc(CNC(=O)NCC[C@H](O)c2ccccc2)s1
",2.37442,0.7673414697,2.733008999043836
"COC(=O)[C@H]1C[NH+](Cc2ccc(OC(F)F)c(F)c2)C[C@@H]1C
",1.2509,0.840674157211,4.469937960563935
"CC[NH+]1CCC(CC(=O)N[C@H](C(=O)[O-])c2ccc(F)cc2F)CC1
",-0.4231,0.7664402608859999,4.3049232874967895
"Cc1nc(Br)ccc1NC(=O)N[C@H](C)CCO
",2.0449200000000003,0.748657727306,2.9136890507532254
"Cc1cccc2ncnc(NCc3ccc(N4CCC(O)CC4)c(F)c3)c12
",3.65052,0.7184983323749999,2.376499926335063
"CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccs1
",3.2031,0.860427489753,3.104857934959325
"Cc1ccc(F)c(C(=O)NNC(=S)NC[C@@H]2CCCO2)c1
",1.42202,0.588064566303,2.643561554454527
"COc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1OC(C)C
",1.3993,0.893136076424,2.5295679665676545
"O=CN[C@H](C(=O)[O-])[C@@H]1CCO[C@@]2(CCOC2)C1
",-1.5634,0.638147206156,5.184675794598631
"Cc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2)cc1
",3.03062,0.668675399379,2.401085423274329
"Cc1cccc(C)c1NC(=O)C(=O)NCc1ccccc1
",2.5583400000000003,0.848255560124,1.675828757329171
"CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1Cc2ccccc2O1
",2.6556,0.854437047227,2.89583292823192
"Cn1ncc(NC[C@H]2CCCc3ccccc32)c(Cl)c1=O
",2.9657,0.938925343235,2.8813082298130666
"Cc1nc(CNc2cc(N3CCCC3=O)ccc2Cl)sc1C
",4.15224,0.877177585528,2.3899580966408522
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@@H](C)c1cccc(-c2ccncc2)c1
",2.1962,0.8471706832729999,3.7830026160472117
"C=CCNC(=O)N(Cc1ccsc1)C1CC1
",2.6081,0.780807545661,2.5249423215021793
"Cc1ccc2c(c1)=C[C@H](C(=O)NC[C@@H]1CCC3(CCN(C(=O)CC(C)C)CC3)O1)[NH+]=2
",-0.43958,0.7151609534100001,4.711213049106493
"CNC(=O)c1ccc(C[NH+]2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)o1
",0.691,0.8089058299140001,4.430156251072764
"COc1ccc([C@@H](O)[C@@H](C)CC(=O)[O-])c2ccccc12
",1.6579,0.906563770092,3.2443138963319487
"C[C@H](CNC(=O)N1CCc2ccccc21)c1nc(-c2ccccc2)no1
",3.6124,0.761799471974,2.701469807346582
"CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc(F)c(OC)c(F)c1
",-0.4556,0.822246466269,3.7434453552470983
"CC(C)N(CC(=O)NC(=O)NC(C)(C)C)Cc1ccc([N+](=O)[O-])cc1
",2.4295,0.605411184901,2.291305781631188
"CC[C@@H]1CN([C@@H]2CCC[C@@](CO)([NH2+]C)C2)CCO1
",-0.0359,0.765040186199,4.615215232989003
"O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",2.6616,0.617011308824,2.0733532139678434
"CCOc1ccc(NC(=O)Cn2cnc(C#N)n2)c([N+](=O)[O-])c1
",1.09538,0.630086705035,2.4116695806661412
"Cc1csc(/C(C#N)=C\c2cc(Br)cs2)n1
",4.3397,0.741264372086,2.9480315522714093
"CCc1nn(C)cc1CNC(=O)[C@@H](C)OC
",0.6336,0.814133905199,2.9834121902748483
"O=C(Nc1ccc2c(c1)OCCCO2)c1ccc([N+](=O)[O-])o1
",2.6014,0.688186235115,2.2275343461977464
"Cc1ccc(NC(=O)CSc2cc(N3C[C@H](C)O[C@H](C)C3)ncn2)cc1
",3.12942,0.633923495406,3.024432931549514
"O=C(CSc1nc2ccccc2nc1N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.8155,0.288621810921,2.4811905333775623
"O=C1C=C(Nc2ncn[n-]2)C[C@@H](c2ccc(Cl)cc2)C1
",2.5297,0.937759570354,4.018379343764377
"CC[C@@H](NC(=O)C=C1CCCCC1)c1ccccc1OCC(=O)N1CCCC1
",4.1456,0.6911305254729999,2.9160986497700563
"FC(F)(F)c1cccc(Nc2scc(-c3ccc(Cl)cc3)[n+]2CCc2ccccc2)c1
",7.3611,0.29621703881,2.5164642913292763
"CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CCC2
",5.63548,0.315858523231,3.513649801936209
"CCC[C@H](C)COc1c(F)cc(C[NH3+])cc1F
",2.5217,0.8186573330310001,3.4860408902181077
"COc1ccc(Nc2nc(NCCO)nc3c2cnn3C)cc1Cl
",2.1731,0.629739849486,2.372395473673276
"C[C@H]1Oc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2NC1=O
",3.1396,0.668695756393,2.677318483605029
"CCN(C[C@@H]1CCCC(C)(C)[C@@H]1[NH3+])c1ccccc1C
",3.25812,0.883475580662,3.6950213089193618
"COC(=O)C[C@H](NC(=O)c1ccc2[nH]c(C)c(C)c2c1)C1CC1
",2.85624,0.827532394595,2.7889131735635218
"CC[C@H](C)Oc1cccc(C(=O)NC(=S)N(C)c2ccccc2)c1
",4.015,0.8039246952660001,2.5918910987899744
"O=C(CCc1cc(Cl)no1)Nc1ccc2occc(=O)c2c1
",3.0057,0.79048661292,2.514404675868075
"CC[NH2+][C@@H]1CCCN(CC2(CC(C)C)CCCC2)C1=O
",2.1672,0.798363446084,4.161818591585521
"COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)cc1OC
",1.6928,0.524779965959,2.382005761117181
"Cc1ccc(C)n1NC(=O)c1ccc(N)c(F)c1
",2.21014,0.801409618267,2.3330618938098113
"Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc3nsnc23)cc1
",2.70622,0.526660150019,2.3300106635527307
"CCCn1cc[nH+]c1CN1CCC(C(=O)N2CCCC2)CC1
",1.5466,0.835780168417,3.162533212955987
"CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+]([C@H]1CCSC1)CC2
",2.1568,0.7917779083200001,4.439008425997305
"CN1CCO[C@@H](CNc2cc(Cl)ccc2Cl)C1
",2.7359,0.912910565252,2.6728023450676077
"O=c1ccn(Cc2csc(CCc3ccccc3)n2)c2ccsc12
",4.353,0.512541068974,2.5162546891471145
"CCn1cc[nH+]c(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O
",0.1006,0.8697050998270001,4.3928444523416665
"N#C[C@H]1C(=N)C(C#N)(C#N)[C@H](c2ccc3ccccc3c2)[C@@H]2CCCC=C21
",4.85661,0.7117523332469999,3.9182369987816337
"CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cnnc2)CC1
",0.8440000000000001,0.624419572257,2.4997568143939515
"Cc1nc2ccccc2n(CCCNC(=O)[C@H]2CCOc3ccccc32)c1=O
",2.77752,0.690094454339,2.737596085667493
"CC(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ncnn1C
",1.9887,0.854891789252,2.7219276688009053
"COC[C@H](Nc1ncnc2cccc(F)c12)c1ccccn1
",2.9635,0.776929641265,2.9086946973368835
"CSc1ccc(C)c(C(=O)N[C@H](C(N)=O)C(C)(C)C)c1
",2.34672,0.838135178203,2.7091525941214467
"O=C(Cn1cccn1)N1CCC[C@@H](CCc2ccc(F)cc2)C1
",2.8936,0.843814800352,2.5838315924580595
"O=[N+]([O-])c1ccc(NCCSc2ccccc2)[nH+]c1
",2.6131,0.379792842417,3.2611504819860557
"CCOc1ccccc1CNC(=O)NCc1cccc(OC)c1O
",2.7989,0.7246116942499999,1.9329633469764451
"CC(C)[C@@H](OC(=O)CN(C)C(=O)c1cccs1)c1ccc(F)c(F)c1
",4.0388,0.697986164009,2.9194201442000733
"CC(C)CSCC(=O)NC1CCOCC1
",1.6708,0.788397146618,2.306137514408313
"CSc1ccc(Nc2ccc(N)c(OC(C)(C)C)n2)cc1
",4.3066,0.790245569873,2.347879429450737
"CN1N=C([NH-])/C(=N\Nc2ccc(Cl)c(C(F)(F)F)c2)C1=[NH2+]
",1.5954,0.8181258929430001,3.798594169882719
"Cc1ccc(S(=O)(=O)CCCN2C(=O)N[C@@H](CC(C)C)C2=O)cc1
",2.12532,0.764943301672,2.7591114962111534
"COc1ccc(CCNC(=O)[C@@]2(C)CC[C@@H](C(=O)[O-])C2(C)C)cc1OC
",1.5549,0.802471205289,3.406737160833744
"O=C(CCCOc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1
",4.0834,0.66202089155,1.8640675461438203
"C[C@@H](N[C@H]1CC(=O)N(C)C1)c1nc2c(s1)CCCC2
",1.9032,0.924562940537,3.52249888595687
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2ccc(-n3cncn3)c(C)c2)C12CCC2
",1.93812,0.878262133715,4.91219598522941
"COc1ccc(CN2CCC(N3CCO[C@H](C)C3)CC2)c(OC)c1
",2.3889,0.826270687497,2.6407907244077045
"Cc1cccc(C)c1NC(=O)CCc1c(C)nc2nc(NCc3ccccc3)nn2c1[O-]
",3.30656,0.458551010608,2.73264813292848
"Cc1ccc(N2CCCC2=O)c(C(=O)NCCCc2c(C)noc2C)c1
",3.08926,0.798158837492,2.317830964700754
"Cc1nc(CCCC(=O)N2CCC(c3ccc(F)cc3)CC2)cs1
",4.31952,0.774146793775,2.1630528708796497
"Cc1ccccc1C(=O)NCC(=O)N(C)CCc1ccccn1
",1.82092,0.8910332427200002,1.9693021398377404
"O[C@]1(C(F)(F)F)CC[NH+](Cc2c(F)cccc2F)C1
",1.0468,0.789296031445,4.553391495308302
"Nc1ccc(/N=N\c2ccccc2)c(N)c1
",3.2664,0.581845378605,2.273960515482111
"CC(C)[C@@](C)(O)CNC(=O)[C@H](C)c1ccc2ccccc2c1
",3.4665,0.8687341467749999,3.0460035560293672
"C[C@@H](Nc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",4.0628,0.648555737854,2.395619281599549
"CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1
",2.24,0.524995419959,2.5901094858122296
"CCc1nn(C)cc1C(=O)N[C@@H](C)c1c(Cl)ccc(F)c1Cl
",3.9194,0.82636648302,3.0398733642208478
"COc1ccc(C[NH+](C)CC(N)=O)c(OC)c1
",-0.7962,0.714601735429,3.6702127965726232
"Cc1cc(NC(=O)Cc2cc(-c3ccccc3F)on2)c2ccccc2n1
",4.51852,0.55489382965,2.183844896749262
"NS(=O)(=O)c1ccc(NC(=O)CCSCc2ccc(Cl)cc2)cc1
",3.2494,0.7052735626629999,1.911476432003795
"Cc1cc(C)c(OCC(=O)Nc2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1C
",3.40436,0.707056962983,2.72734417505226
"CN1C(=O)/C(=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21
",4.0924,0.525958940376,2.3574866207920278
"CCN(CC)C(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N
",2.56616,0.7594332771250001,2.7966645347592505
"O=C(Nc1cc(O)cc(F)c1)c1cncc2ccccc12
",3.3318,0.743724875397,2.0739343896629383
"O=C1CC[C@@H](C(=O)Nc2nc(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cs2)N1
",1.9049,0.7340761478569999,2.8220223630493213
"Cc1nnc2ccc(N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)nn12
",2.46842,0.7521564354260001,2.782814037625929
"CNC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1
",3.1871,0.843986033204,1.6732523217856556
"COCCN1C(=O)NC(=N)C12CCC1(CC2)OCCO1
",0.69117,0.8119948871170001,4.107491783707731
"CCOCCSC1=NC(C)=C(C(C)=O)[C@@H](c2sccc2C)C1C#N
",4.3247,0.677503006463,3.8174279678675926
"Cc1cscc1-c1noc(C[C@H]2CSCC[NH2+]2)n1
",1.32782,0.932757818678,4.566470020859024
"C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1
",2.5596,0.825763300341,3.2195388080332776
"O=C(N[C@H]1CC=CCC1)N[C@@H]1CCCN(c2ccccc2)C1=O
",2.5899,0.840498658141,3.0740993977636304
"CC(C)N1CCN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)C[C@@H]1C
",2.537,0.778792585766,3.0624954232743287
"O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1
",5.4371,0.356248663596,3.0664835475815
"COC(=O)[C@H](N[C@H](C)c1ccc(-c2cncnc2)cc1)c1ccc(F)cc1
",3.8476,0.651218442137,2.942340606235076
"CCCc1nn2c(=O)cc(CSc3ccccc3C(=O)[O-])nc2s1
",1.7593,0.627236381162,2.871278505347485
"COc1cc([C@H]([NH3+])C(=O)[O-])cc(I)c1OC
",-0.6587,0.7713633988449999,3.8988031946193376
"COc1ccc2[nH]c3c(c2c1)CCC3
",2.6652,0.7262647305329999,1.9887098539848225
"Cc1ccc(SCC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
",4.18472,0.590513827447,2.154098742903109
"Cc1cccc([C@H]2C[C@H]2C[NH3+])c1
",1.3404200000000002,0.686893231724,3.6545768733726187
"CC1CCN(C(=O)c2csc(C(C)C)c2)CC1
",3.7436,0.7610958957009999,2.242606352707986
"C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(Cl)c2)C1=O
",5.1127,0.6015765684300001,2.559227257609452
"CC[C@H]1CN(C(=O)c2cscc2C)[C@H](CC)C[NH2+]1
",1.63292,0.895368212186,4.6813651632960624
"CC1(C)OC[C@H]([C@@H]2O[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]23)O1
",0.3752,0.750969267497,4.279724064670681
"CC[C@H]1CN(C[C@@H](CC)CS)CCO1
",2.0532,0.710944705657,3.481488713528829
"C[NH+]1CCC(N(Cc2ccco2)C(=S)Nc2cc(Cl)ccc2C(F)(F)F)CC1
",3.8279,0.6969574604340001,3.476841272473313
"O=C(NCc1ccc2c(c1)OCO2)C1=NN=N[C@@H]1Nc1cccc(Cl)c1
",2.9449,0.8362177297139999,3.2408303336623714
"CC(C)CC[C@@H]1CCC[C@@H]1NC(=O)N1CCC(C(=O)NC(C)C)CC1
",3.5375,0.750706822899,3.0677288263236004
"O=C(CCc1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1)N1CCCC1
",1.2702,0.632257642417,2.3093024935764674
"CNC(=O)C[C@H](C)C(=O)c1cccc(F)c1
",1.7806,0.796446064762,2.5197012779313748
"Nc1ccc(Cl)cc1SCCC(=O)NC1CC1
",2.6830000000000003,0.636250929316,2.1629791841318813
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)O[C@H](C)c2nccs2)cc1
",3.2469200000000003,0.7688517979620001,3.1922882517014064
"O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)Nc1cccc(C(F)(F)F)c1
",3.2921,0.500208607753,2.4450989833226764
"O=C(C1CCN(c2cnccn2)CC1)N1CCC[C@H]2CCCC[C@H]21
",2.8742,0.831000508613,3.0136457655628552
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1
",0.53484,0.592638709222,3.4708109671614498
"C[C@H]1CC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C[C@H](C)O1
",3.1441,0.8178880772920001,3.1267924575370385
"CCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3)nnc3ccc(C)cc23)CC1
",4.0205199999999985,0.59340412695,2.2395310989278148
"C[C@H](NCc1ccc(C[NH+]2CCCC[C@@H]2C)cc1)c1nc2ccccc2n1C
",3.3814,0.677157403702,4.072104284791978
"O=C(CSC1CCCC1)Nc1cccc2ncccc12
",3.8491,0.898605938091,2.056578116121555
"CC(=O)Nc1ccc(C)cc1NCC(=O)NCC1CCCCC1
",3.06182,0.746138520823,2.0607506605477983
"COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccc(Cl)cc2)C4=O)cc1
",5.3169,0.5032949878899999,2.5084360112947053
"CCNC(=O)N1CC[C@H]([NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)C1
",1.3924,0.791945106707,4.056726848986473
"Cc1nc2nc(NC(=O)[C@H]3CCCO3)nn2c(O)c1Cc1ccccc1
",1.84662,0.747032941919,3.033350406536865
"CCc1cccc2cc(C[NH2+]CCc3ccccc3C)c(=O)[nH]c12
",2.70502,0.6708764868079999,3.021163238772627
"COc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl
",4.0635,0.5136466589249999,2.2752055977249266
"O=C(Nc1cccc(CO)c1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
",4.9964,0.444392607045,2.0142613006426995
"C[C@H](C1CC1)N(C(=O)Nc1ccccc1[N+](=O)[O-])C1CC1
",3.3896,0.653408836335,2.770537784468937
"O=C(Nc1cnn(C[C@@H]2CCCO2)c1)NC1CC1
",1.346,0.856396851115,2.728465242473403
"C1C[C@H](c2noc(C3CC3)n2)N(Cc2nnnn2C2CC2)C1
",1.6055,0.836019096741,3.2929103223368847
"NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1c[nH]c3ccccc13)N2
",4.0933,0.59648506899,3.4253355655812188
"CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O
",1.4478,0.612806843541,3.7778768013998865
"O=C(Cn1nnc2ccccc2c1=O)Nc1ccccc1OC(F)F
",2.0316,0.7675752214530001,2.0557307594702507
"Cc1c[nH]c(C[NH+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n1
",-3.25568,0.620532470673,5.682106422102398
"CCOC(=O)c1c(C)oc2[nH]c(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc(=O)c12
",3.39062,0.522194919197,2.9418752004426563
"OCC#Cc1ccc(Br)cc1
",1.7929,0.652969794971,2.0756008325751463
"CCN(CCc1ccccc1)C(=O)C1C[C@H](C)O[C@@H](C)C1
",3.2812,0.8182008165979999,2.958115292547268
"CCC[C@@H](C)NC(=O)CNn1c(C)ccc1C
",1.95324,0.798570553724,3.0505071109538946
"CC(=O)NCCc1ccc([C@@H](C)[NH2+][C@@H](C)c2nc(C)cs2)cc1
",2.51572,0.817226952948,3.7346817025856747
"CC(C)[C@@](C)(O)CNC(=O)C(=O)N1C[C@@H](C)Oc2ccccc21
",1.3237,0.832715796611,3.512512626903293
"Cn1ccc(CNC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)n1
",-0.5515,0.831431604017,4.713974296941061
"CNS(=O)(=O)c1cccc([C@H](C)[NH2+]C[C@@H](C)[S@](C)=O)c1
",-0.0139,0.763016976823,4.426723098333203
"COC(=O)C[C@H](NC(=O)c1ccc(F)c(C(F)(F)F)c1)C1CC1
",2.9160000000000004,0.660085797255,2.7502173710054247
"O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1cccnc1)Nc1ccccc1
",4.1012,0.569678194463,2.62499899578364
"Cc1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1
",2.46042,0.629308684651,2.2081212102336973
"NC(=O)[C@@H](OC(=O)CN1C(=O)CSc2ccccc21)c1ccccc1
",1.8951,0.831674546524,2.6990684999454047
"CCCCOCC(=O)N1CCO[C@]2(C[NH2+]CCOC2)C1
",-1.0057,0.6918477239120001,4.544813449166496
"CC[C@@H]1CC[C@](C#N)([C@]2(O)C[C@H](C)CC(C)(C)C2)C1
",4.28378,0.774521002061,4.5176028861798185
"Cc1ccccc1-c1nn(CN2CCc3sccc3C2)c(=S)n1C
",4.00381,0.640023798835,2.58081541268567
"CCN(Cc1noc(-c2cccs2)n1)CC(C)(C)C[NH3+]
",1.8881,0.8518489554019999,3.2545918942925365
"CN(Cc1nnc2ccccn12)C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
",2.3942,0.693483581307,2.8556721896005364
"Clc1cccc(COc2cccc(I)c2)n1
",3.9186,0.600541072819,2.1117437930740834
"Nc1nccnc1C(=O)N1CCc2ccccc2C1
",1.2573,0.840879073815,2.1440629295385034
"CCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2ccc(C(=O)NC)cc2)c1
",3.7,0.643970009918,2.0102428849149447
"C[C@]1(CNC(=O)C[C@H]2CCCC[C@@H]2[NH3+])CCCO1
",0.8625,0.794502511358,4.323786273712985
"COCC(=O)N1CCCCC[C@H]1c1ccc(OC)cc1
",2.7853,0.844071722777,2.2817719027480443
"CC[NH+](CCCc1ccccc1C)C[C@@H]1CCOC1
",1.86892,0.7969141489489999,4.050790820688805
"CC(C)[C@H](C)NC(=O)c1cnc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)nc1
",4.3226,0.740107635995,2.806140839921285
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NN3CC(=O)NC3=O)CC2)c1C
",0.90398,0.7103723156999999,2.7165229096869066
"CCC[C@H](O)CNS(=O)(=O)N1CCCCCC1
",0.8578,0.758944867614,2.7300118786191625
"Cc1csc(NC(=O)CS[C@@H]2N=N[C@H](c3ccoc3C)O2)n1
",3.48944,0.8811262145200001,4.1879242153700265
"CC(C)Oc1ccc([C@H](C)NC(=O)N2CCCC[C@@H]2C)cc1
",4.1188,0.874398630057,2.7100715762059107
"Cc1ccc([C@H](CNC(=O)c2ccc3oc(C(C)C)nc3c2)[NH+](C)C)o1
",2.46822,0.711147152201,3.6924710219214814
"O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N[C@H]1CCc2cc(F)ccc21
",3.6383,0.7530964890340001,3.0562582482060643
"COc1ccc2c(c1)CCc1sc(/N=C/c3cccnc3)nc1-2
",4.0629,0.658321849188,2.6121766508018887
"O=C1/C(=C\C2[NH+]=c3ccccc3=[NH+]2)C([O-])=NC(=S)N1C1CCCCC1
",-3.4283,0.436524433063,4.428326236176644
"C[C@H]1Cc2ccccc2[C@H]1NC(=O)N(CC[NH+](C)C)Cc1ccco1
",1.8692,0.8473805008799999,4.0221110016498045
"COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N1CCCC1
",0.5103,0.7839773904680001,2.483317413370916
"[NH3+]Cc1ccccc1-n1nc(C(F)(F)F)c2c1CCC2
",2.1217,0.904150676299,3.0029405206661632
"Cc1ccc2nc(C)c(C)c(C(=O)NCC[NH+]3CCC(CO)CC3)c2c1
",1.17706,0.762986708286,3.4832370763972746
"Cn1nnnc1SCC(=O)N[C@H](c1ccccc1)C(F)(F)F
",1.722,0.8513738620379999,2.7718466046508823
"O=C(OCCNc1ccc(-c2ccccc2)n[nH+]1)c1ccc2nncn2c1
",1.8743,0.418714460158,3.2633844233764835
"Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)o1
",1.55362,0.7875986926369999,3.181553108681456
"Cn1c(Sc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1F
",3.6806,0.52404065781,2.1710129090685086
"COCCc1nc(C)c([C@H](C)[NH2+]Cc2ccccc2C)s1
",2.7734400000000003,0.849133381691,3.675484892133796
"C[C@H](CCOc1ccccc1)C(=O)N1CCO[C@H](c2cccc(F)c2)C1
",3.8308,0.764072640584,2.9115475344601176
"C[NH+](C)[C@@H](CNC(=O)NCc1ccc(C(N)=O)o1)c1ccc(F)cc1
",0.2026,0.588677462986,3.5652533037515197
"Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+](CC(C)C)C(C)C
",1.79102,0.5996294613650001,3.7638465872573104
"C#CCCN1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1
",1.931,0.8480721231049999,2.7360842444832874
"O=C(/C=C/c1ccc(F)cc1)Nc1ccc(C(=O)NCCN2CCOCC2)cc1
",2.5396,0.7035244675,2.0194879984443035
"Cc1onc(-c2ccc(F)cc2F)c1C(=O)Nc1ccccc1Cl
",4.83392,0.7047049161839999,2.0391999681691235
"CC[C@@]1(C)CCC[NH+](Cc2c[nH]c(C(=O)OC)c2)C1
",1.3963,0.816887284744,4.7473706808286655
"C[C@@H]1C[NH+]([C@@H](C)/C(N)=N/O)C[C@@H]1C
",-0.708,0.241045165569,5.725785095379059
"CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c(O)[nH]c(=O)n(-c2cccc(C)c2)c1=O
",2.96276,0.6170370993450001,2.7977007284099216
"O=C(NNC(=O)c1cc(Cl)ccc1O)c1ccc(Cl)nc1
",2.1688,0.5844631733160001,2.0353072809096218
"CC(C)[NH+]1C[C@@H](C)[C@@H](NC[C@@H](c2cccs2)N(C)C)C1
",1.252,0.833400019129,4.802886850346204
"CC[NH+](CC(=O)Nc1c(C)n[nH]c1C)CC1CC[NH2+]CC1
",-1.15676,0.562960273063,5.147779285875648
"O=C([O-])CS(=O)(=O)[C@@H]1CCOC2(CCCCC2)C1
",0.033,0.7458882657699999,4.28550187552294
"C[C@H]1CCCN(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C1
",2.4228,0.905169384794,2.370941226079946
"Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2C)cc1
",3.09036,0.928217996152,1.709161389797032
"C[C@H](NC(=O)c1ccoc1)C(=O)/N=c1\[nH]ccn1Cc1ccccc1
",1.7033,0.7473855342460001,3.34436584555754
"C#CCN(CC#C)CC(=O)NCc1ccc(OC)cc1
",0.8798,0.759396412542,2.4256622239628665
"CC[C@H]1NC(=O)[C@H](C)N(c2cccnc2C)C1=O
",1.0199200000000002,0.860166936216,3.2894140863729864
"CO/N=C/c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
",2.0004,0.643584774512,2.014355421670846
"COc1ccccc1CNC(=O)c1nn(C)c(=O)c2ccccc12
",1.8721,0.8004616942839999,1.894141175030743
"COc1cccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2C)[NH+](C)C)c1
",1.08322,0.671804818176,3.297006995335342
"CCC[C@H](C)[C@H]1CC(=O)NC(=O)[C@@H]1C(C)C
",2.3575,0.747161542391,3.813634836967269
"CCC[NH2+][C@H](C)c1cc(F)ccc1Oc1cccnc1C
",3.35582,0.868727510254,3.5663725062146314
"Cc1nn(-c2ccccc2)cc1C#N
",2.0524,0.6816558070090001,2.133623277999831
"Cn1c(=O)c(C(=O)N2CCN(c3ccccc3)CC2)nc2cccnc21
",1.2909,0.7051458964239999,2.1739427202328905
"CN(CC(=O)NC(C)(C)CC(C)(C)C)C1=NS(=O)(=O)c2ccccc21
",2.3983,0.888833404312,2.7221729144983207
"COc1cc(C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)cc(OC)c1OC
",3.6517,0.83022196948,2.7574720943599123
"CCS(=O)(=O)N(CCC(N)=O)Cc1ccccc1
",0.7137,0.8058698933840001,2.070626415002904
"O=C(NCC1(O)CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
",1.8564,0.615022897753,2.4407694063035765
"COC[C@H](C)NC(=O)C[NH+]1CC[C@@H](C)[C@@H](O)C1
",-1.5769,0.580756594207,5.029803979148623
"COc1ccc([C@@H]([NH2+][C@H](C)c2ccccn2)c2ccccc2Cl)cc1
",4.1576,0.694397143688,3.459724896557713
"O=C(NC[C@@]1(O)CCc2ccccc2C1)c1ccc(Oc2ccccc2)cc1
",4.1287,0.68005615917,2.566926000197405
"O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1
",2.2072,0.641636494146,3.338792880082764
"Clc1ccc(Cc2nc3c4c(ncn3n2)CCC4)cc1
",2.8572,0.721275916298,2.5419022360694044
"COc1cc(OC)c([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC
",3.3985,0.573477879909,3.22878287727381
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Br)s1
",3.6505,0.800143505361,2.7465247285222496
"O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1cc2c(cc1Br)OCO2
",3.4305,0.321645795274,2.550956724390895
"CCOC(=O)CN(C)Cc1cc(=O)oc2cc(C)c(Cl)cc12
",2.74972,0.621884435351,2.3070095110329114
"CC(C)([NH3+])C#CCc1nc(C(C)(C)C)cs1
",2.007,0.749549156962,3.737605618205474
"COc1ccccc1[C@H](c1cc(C)sc1NC(=O)c1ccco1)N1CCOCC1
",4.33202,0.625583110349,2.901277333099925
"C[C@@H](NC(=O)c1cnc(Oc2ccccc2)cn1)C1CCOCC1
",2.8138,0.907950993555,2.763320270513772
"COc1cc([N+](=O)[O-])ccc1-n1nc(C)c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)c1C
",4.47664,0.315669579659,2.4715303099372385
"Clc1ccc(/C=N\N2CCCC2)cc1
",2.7697,0.678974971203,2.098259947793452
"CC[NH+]1CC[C@@H](N(C)CC(=O)Nc2sc(C)c(C)c2C#N)[C@H](C)C1
",1.42012,0.853883860439,4.62689906417193
"CCS(=O)(=O)c1ccc(NC(=O)[C@@H](C)c2cccs2)cc1
",3.2839,0.902580723747,2.567492314693704
"Clc1cccc(NCCN2CCc3ccccc32)c1
",3.8146,0.882390752377,1.8932854819860552
"CCc1cc(OCC#N)nc(-c2cccc(Cl)c2)n1
",3.26178,0.843702736932,2.3694643281399017
"O=S(=O)(NC1CC1)[C@H]1CCN(Cc2cc[nH]n2)C1
",0.0658,0.8150224527359999,3.6185682706669295
"CCC[C@H]1C[C@@H]1NC(=O)CCNC(=O)c1ccco1
",1.7043,0.793352325188,3.0105783731363576
"CC[C@H]1CCC[NH+](C[C@@H]2C(=O)C(C)(C)OC2(C)C)CC1
",1.8541,0.861903252219,5.165842450050668
"COc1ccc2c(c1OC)OC(=O)[C@@H](CC(=O)N[C@@H](C)Cc1c[nH]c3ccccc13)[C@@H]2C
",3.9613,0.417394582902,3.6454478842346543
"Cc1ccc(CNC(=O)C[NH+]2CC(c3nc(-c4ncccn4)no3)C2)cc1
",0.13352,0.661430379424,3.20431353580252
"O=S(=O)(Nc1ccccc1Cn1cncn1)c1ccc2ccccc2c1
",3.2804,0.5795530674,2.0937041858199343
"O=C(NC(=S)Nc1ccccc1O)c1cccc([N+](=O)[O-])c1
",2.4272,0.347432497477,1.9456345803897823
"CSC[C@H](C)N(C)C(=O)/C=C/c1cn(C)c2ccccc12
",3.4014,0.775209864795,3.0853504048793785
"COc1cc(C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc(OC)c1OC
",2.1369,0.380728736465,2.2551154984443027
"Cc1ccc(N2C[C@@H](C(=O)NC[C@H](O)c3ccsc3)CC2=O)cc1
",2.25922,0.875944722736,2.9436031838281025
"CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1
",3.8813,0.6751976892730001,2.7903341554166943
"CN(C(=O)OC(C)(C)C)c1cc(Br)ccn1
",3.2154,0.783939838115,2.5012495742494303
"CCc1nn(C)cc1NC(=O)N[C@H](C)C[NH+]1CCC[C@H](C)C1
",0.8073,0.765748014041,4.797739335091048
"CC[C@@H]1NC(=O)C[C@H](C)N(Cc2ccc(O)cc2)C1=O
",1.4078,0.885772428868,3.026065784443837
"CCOc1cc(S(=O)(=O)NC[C@H]2CCCO2)c(C)cc1C
",2.15944,0.876836969032,2.62756791151068
"Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(=O)[nH]1
",2.84222,0.919914301394,2.117347346938331
"COc1ccc(/C=c2\s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)cc1OC
",2.78548,0.416645937987,2.8397900976289825
"C[C@H]1CN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C[C@H]1[NH+](C)C
",0.6349,0.8855099888310001,4.295381062005635
"CO[C@@H](C(=O)N/N=C(\C)c1ccc(O)cc1)c1ccccc1
",2.6201,0.6561836711060001,2.502555460364181
"O=C(COc1ccccc1)NNC(=O)c1ccccc1Br
",2.2891,0.834179768578,1.6897936204321675
"CNC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1C(=O)[O-]
",0.6153,0.8667126642730001,3.1272425349498496
"COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
",2.4219,0.523662246617,2.1699723843865417
"O=C(/C=C\c1ccccc1)N1CCC[C@@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1
",3.8847,0.595376988201,2.8725867838649823
"C[C@H]1CCC[C@@H](N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)C1
",3.9415,0.793709869093,2.7931427332220125
"CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1
",2.08422,0.653942704907,2.6991300062011248
"COc1ccc(C)cc1-n1ccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2C)n1
",3.45184,0.7061973729109999,2.1846818445981477
"COC(=O)c1c(C)nn2c1ncc1c(=O)n(N3CC[NH+](C)CC3)ccc12
",-1.39448,0.601105933549,3.8780876559547046
"CCC[C@@H](CC)[NH+]1C[C@@H]2CCCN2C[C@@H]1C(C)C
",1.9526,0.7912329079000001,4.998108047380249
"CC[C@@H](C)n1c([O-])c(C(=O)COc2ccc(C)c(C)c2)c(C)c(C#N)c1=O
",2.95154,0.7247801918889999,3.3417386481419964
"CN(Cc1ccccc1O)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
",3.86888,0.7993710379180001,2.3731238828359427
"C=CCC[C@H](C)c1ccccc1
",3.7563,0.5710454898749999,2.298117935494618
"Nc1nc(CC(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccccc3)C2)cc(=O)[nH]1
",1.6909,0.6430082455899999,3.1626422395136444
"COC(=O)[C@]1(N)CC[C@H](N2CCn3cc[nH+]c3C2)C1
",-0.4592,0.76270243523,4.802837347495331
"COC(=O)c1cccc(CCNC(=O)N[C@H]2[C@H]3CCO[C@@H]3C23CCC3)c1
",2.2725,0.7935123886319999,4.045917704300739
"Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccs4)cc3n2)cc1
",4.22564,0.477652115782,2.396716967739586
"CNC(=O)[C@H]1CCCCN1C(=O)c1ccc2ccccc2n1
",1.9755,0.926578878317,2.4437736808533685
"CC(=O)Nc1cccc(NC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1
",2.96834,0.615281470634,2.1254392876032675
"CC(C)CC(=O)N[C@@H](C(=O)N1CC[C@H](C)[C@H](O)C1)C(C)C
",1.4026,0.8143523671089999,3.265891440592565
"C[C@H](CNC(=O)c1ccc(C(N)=S)cc1)Oc1ccccc1
",2.5181,0.8031218740739999,2.2884269243840314
"CCOc1ccc(C[NH2+]Cc2nc3ccccc3n2C)cc1OC
",2.2442,0.726087135106,2.8173297939565742
"Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](CC(C)C)C(=O)[O-])c(C)c3cc12
",2.67786,0.594747598371,3.4720027446831896
"CN(CCC1(O)CCCC1)C(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1
",2.7179,0.826488850028,3.017884093486127
"Cc1ccc(NC(=O)c2cnc(Oc3ccccc3)cn2)cc1[N+](=O)[O-]
",3.73782,0.538724578395,2.1171286578628283
"COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21
",2.65112,0.7759717454080001,3.463269753311687
"CCc1nn(C)c(OC)c1CNS(=O)(=O)c1c(C)nn(C)c1Cl
",1.1649200000000002,0.8438270001800001,2.866208877639661
"C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1)[NH+](C)C
",0.2665,0.851291962847,3.1791625819522693
"CN(C(=O)CC(=O)[O-])C1CCC(C)(C)CC1
",0.5536,0.6731500632330001,3.1380210028208584
"COCCNC(=O)Cn1nc2c3ccccc3nc(Cc3ccccc3)n2c1=O
",1.3976,0.4861421654550001,2.338368218224522
"CC(=O)NCC1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1
",1.4728,0.7601087328030001,3.022184463276816
"O=C(Nc1cnn(Cc2ccccc2)c1)c1ccccc1Br
",3.9462,0.743455778802,1.7980877802636799
"O=C(N[C@H](c1ccccc1)c1cccs1)c1ccc2ncsc2c1
",4.8772,0.5452972057209999,2.579259168517177
"COc1ccc(Oc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1
",4.2075,0.4893553717399999,2.239954706777292
"CCc1cccc(C(=O)N[C@H]2CCC[C@@H]2C(=O)OC)c1O
",2.0261,0.836290396115,2.93851177683446
"O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CC1
",2.3514,0.799771753073,3.37233867373952
"C[C@H]1CCN(C(=O)NC2CC[NH+](CCc3ccncc3)CC2)C[C@H]1O
",0.0837,0.74229677846,4.295515281173098
"O=C([O-])CN(C(=O)[C@H]1CC[C@H]2CCCC[C@H]2[NH2+]1)C1CC1
",-0.9881,0.754378697305,4.880935398768616
"O=C(Nc1ccc(NCc2ccc(F)cc2)cc1)[C@H]1CCCO1
",3.5553,0.8658281913600001,2.2812910643294733
"NC(=O)[C@@H]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)C1
",1.1557,0.851488883973,3.6580061715868224
"O=C(NCc1nnc2n1CCCCC2)c1cncc(Br)c1
",2.092,0.923971828515,2.3751409722606702
"Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)Cc2ccco2)cc1
",4.77202,0.459085880725,2.1626127237190267
"CCOC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc2c1CCCC2
",4.27632,0.748157533284,2.2891788634789165
"CC1=NC(=O)[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(C)=N1
",3.1743,0.913915247012,3.0501925819522704
"CCC(CC)C(=O)NCc1ccccc1OC
",2.7476,0.8186344966419999,1.7843340122824536
"Nc1nnnn1/N=C\c1cccc(Oc2ccccc2)c1
",1.9298,0.741476442544,2.341025506288249
"CC[NH2+][C@H](c1ccsc1)[C@@]1(N(C)C)CCC[C@H](C)C1
",2.883,0.8725717548459999,4.724476275493858
"Cc1ccc(OC(F)(F)F)cc1Cl
",3.54702,0.672558147571,1.835383188922853
"CCOc1c(Cl)cc(C(=O)NCc2ccc(-c3csc(C)n3)o2)cc1OC
",4.70222,0.587808812283,2.3367174598137304
"COc1ccc2c(c1)[C@@]([NH3+])(Cc1cccs1)CCC2
",2.7729,0.91249604919,3.404560126331988
"Cc1onc(C(C)C)c1C(=O)N1CCc2nnc([C@H]3CCC[NH2+]3)n2CC1
",0.79472,0.8888905609029999,4.129764784915244
"Cc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)[NH+](C)C)cc1
",2.47952,0.6535353577699999,3.4688751866035337
"CO[C@H](CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1)c1ccc(F)cc1
",2.8396,0.7061694543770001,2.7318528073789783
"CC(C)[C@H](CCO)NC(=O)C[C@H](O)c1ccc(Cl)cc1
",2.2867,0.7246414338439999,2.9741683019263547
"Cc1cc(CS(=O)(=O)[C@@H](C(=O)N2CCCC2)c2ccccc2)no1
",2.26152,0.829612439761,2.8694100830541736
"C[C@@H](CCc1cccc(F)c1)[NH2+]C1CCN([C@@H](C)c2ccncc2)CC1
",3.3308,0.81037295878,3.78682568830627
"C[C@H](NS(C)(=O)=O)C(=O)NCCCn1ccc2ccccc21
",1.0853,0.7584424367389999,2.636517474764375
"CC[C@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nc2cc(-c3ccccc3)nn12
",4.6002,0.490861392391,2.626820574140554
"COCc1nc(C)c(C(=O)NCC2(C)Cc3ccccc3C2)s1
",3.13282,0.903960518916,2.6613755126188043
"[NH3+]Cc1ccc2c(c1)=C1CCCC[C@@H]1[NH+]=2
",-1.7644,0.574841022469,5.084522203709289
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)N1CCN(c2nccs2)CC1
",0.0419,0.8392622580619999,4.2808475033893485
"Cc1ccc(SCCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1
",3.81772,0.787064737121,1.838002953243752
"COC(=O)[C@@H]1CCN(C(=O)c2cnn(CCC(C)C)c2C)c2ccccc21
",3.54472,0.73842807324,2.9803090327573787
"COC(=O)[C@@H]1CN(c2nc(C)nc3[nH]ccc23)CCO1
",0.64452,0.825703956637,3.2108949796711213
"Cc1ccc(N2CCC(=O)Nc3cc(C)cnc32)cc1
",3.1787400000000003,0.850333512014,2.3150364431647183
"C[C@@H]1CN(C(=O)c2csc3nc(-c4cccc(C(F)(F)F)c4)cn23)CC[NH+]1C
",2.4406,0.706438630018,4.115826323386928
"O=C(Nc1nc2ccccc2s1)N1CCC[C@H]([NH+]2CCCC2)C1
",1.9713,0.888682085247,3.8823910339384415
"O=C(NC[C@@H]1CCCO1)c1cccc(OCc2ccccc2)c1
",3.1744,0.8783701575599999,2.171466599549301
"C[NH2+][C@H]1CCCCC[C@H]1CN(C)CCS(C)(=O)=O
",0.1049,0.7197347650589999,4.1565704443007725
"COCCn1ccc2ccc(C(=O)Nc3ccc(OC)nc3)cc21
",2.9436,0.74966592066,2.158565914357913
"CCOC(=O)C1=C(C(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)C(C)=N[C@H]1C
",3.4453,0.679867310952,4.0682900359360685
"CC(C)C[C@H](C)N(C)C(=O)Cn1nnc2ccccc2c1=O
",1.6845,0.849347688715,2.6972425819522687
"CCNC(=O)[C@H](C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
",0.9349,0.874714959995,3.811480206530556
"COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1F
",3.6318,0.427661527997,2.124238792737728
"COc1ccc([C@@H]2NCCC3=c4cc(OC)ccc4=[NH+][C@@H]32)cc1
",-0.3285,0.845256125553,3.99944405907247
"CC[C@@H]1CN(Cc2ncnn2CC)c2ccccc2C[NH2+]1
",1.1602,0.928976750629,3.8975898187159683
"CCOc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1
",4.15794,0.675393179752,2.1071911332992777
"O=C(Nc1ccc(F)cc1F)c1ccc(Br)o1
",3.5726,0.898671357165,1.9091232103184608
"Cc1cc(C)c(NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
",4.58756,0.819796901488,2.1457385004526706
"O=C(CCNc1ncnc2[nH]cnc12)N1CCC2(CC1)OCCO2
",0.5204,0.857343405464,3.3346468174879256
"C[C@@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2ccccc2c1
",4.253,0.615903680068,2.6397956670769176
"CCC(=O)N1CSC[C@H]1C(=O)NC[C@@H](C)Cc1ccc(OC)cc1
",2.3015,0.8210727522769999,3.0627722221208016
"Cc1cc(F)c([C@@](C)(CO)NCc2cccs2)cc1F
",3.3320199999999995,0.8708785668539999,3.0975693558212853
"C[C@@H]1C[C@H]1c1ccc(C[NH+](C)C2CCC([NH3+])CC2)o1
",0.9708,0.848216811154,5.415864374187619
"CCC1(C[NH2+]CC2(CC(C)C)CCCC2)CC[NH2+]CC1
",1.9099,0.719452137578,4.7394251071323295
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CCC(=O)Nc1nc(-c3ccccc3)cs1)C2=O
",3.95,0.730001845948,3.834291302112428
"COc1cc(C(=O)N2CCc3nc(NC(=O)[C@@H]4CCCO4)sc3C2)cc(OC)c1OC
",2.4849,0.72560511874,2.9526948864098688
"CN(C(=O)N1CCC(C(=O)[O-])CC1)[C@H]1CCSC1
",0.0056,0.729621383177,3.512568035372812
"COCCCNC(=O)Cn1cccc1[C@@H](C)O
",0.6941,0.7014577875779999,2.870255741139621
"CC(C)(C)c1ccc(Nc2ccc3nnc(C(F)F)n3n2)cc1
",4.103,0.760162466954,2.49267174412768
"COCCOc1ccc(NC(=O)N[C@H]2CCCC[C@H]2C)cc1
",3.412,0.77580921917,2.575260479106289
"O=C(COc1ccc(/C=N\NC(=O)c2ccccc2)cc1)Nc1ccc(F)cc1
",3.6071,0.464938911836,1.825922064378368
"Cc1ccc(CC(=O)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)cc1O
",2.31482,0.582458733754,3.4909124335670967
"Cc1ccc([C@H](C)NC(=O)N2CCC[C@@H]2C[NH+]2CCCC2)cc1F
",2.04782,0.872725442069,4.1417332743258415
"O=C(N/N=C\c1ccccc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2)C1
",3.2086,0.64900490071,2.665687129923372
"COC(=O)c1ccc(NC(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccc(C)cc4C)c(=O)n32)cc1
",3.66124,0.327638856171,3.0461723784639307
"COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
",3.2911,0.54489747845,2.1622094012588136
"O=C([O-])c1ncc2ccccc2n1
",-0.0067,0.625622451188,2.6407449475140226
"CCOC(=O)[C@H](c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
",0.5862,0.6598174548269999,2.82964126361774
"C=CCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
",4.0827,0.39058137725,2.48520662137428
"Cc1nc(Cc2nn(C[NH+]3CCc4ccccc4C3)c(=S)o2)cs1
",2.16001,0.727928831337,4.197896534250036
"O=C(Cc1cc2ccccc2[nH]1)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCO)N2C1=O
",0.4571,0.577590085234,3.4956358455656886
"CCOC(=O)C1CCC(N2CCC[NH+](Cc3ccccc3)CC2)CC1
",1.8991,0.8329549759899999,3.6211905557788233
"C[NH+](CC(C)(CO)CO)[C@H]1CCC[C@H](C2CC2)C1
",0.4608,0.659830658484,4.829815602367523
"CCNC(=O)CCCC(=O)Nc1cc(-c2ccccc2C)nn1C
",2.64042,0.817380874683,2.151864262084162
"CC(C)c1ccccc1-n1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
",4.3866,0.526475655031,2.727797307550043
"CC(C)(C)c1ncc([N-]S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cn1
",3.4042,0.7851569690029999,3.15282196183802
"CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)CC1
",2.0699,0.819402886285,2.0065233830596885
"Cc1ccccc1N1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1
",4.06252,0.8396570981389999,1.8517262090910516
"C[C@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)C1CCC1
",1.6909,0.887152426327,4.151323304603581
"Cc1ccccc1CCNC(=O)[C@@H](C)Sc1nnnn1C(C)(C)C
",2.57602,0.811324806637,2.7505162944897967
"O=C1/C(=C\c2cccs2)SC(=S)N1c1ccc(Cl)c(Cl)c1
",5.4607,0.500381553356,2.34437504155342
"CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1ccc(Br)cc1C
",2.49612,0.758310139885,3.916762765229348
"Cc1cc(C)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
",2.58694,0.907065373293,2.2091818187252183
"CC1CC[NH+]([C@@H](CNC(=O)COc2ccc(C#N)cc2)c2cccs2)CC1
",2.17088,0.7713828419769999,3.7980106895621137
"CC[C@@H](C)NC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
",3.2303,0.769853751621,2.7901380317567033
"C[C@H](Cc1cccs1)[NH2+][C@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.137,0.821259645273,5.536392026451313
"COc1cc(CN2C[C@H](c3ccsc3)O[C@H](C)C2)cc(OC)c1OC
",3.7359,0.759495627439,3.121451846720228
"Cc1ccc2c(Cn3nc4ccccn4c3=O)cc(=O)oc2c1
",1.95912,0.533774912706,2.349681031715092
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2F)C1
",3.367,0.769802227245,3.4312921606240554
"COc1cccc2c1OCC[C@H]2N[C@@H]1CCCn2nc(C)nc21
",2.54342,0.941437509623,3.5954649545948603
"CCNC(=O)c1ccc(NCC(=O)Nc2c(C)cc(C)cc2C)nc1
",2.80716,0.750125033019,2.1235080923639327
"O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccc(F)cc2)CC1
",2.54699,0.687849867599,2.138278506201124
"CC(C)[NH+](CCCNC(=O)[C@@H]1CCO[C@H]1C)C(C)C
",0.6194,0.6790628383339999,4.496158011145407
"Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1
",3.5900199999999995,0.783631065205,2.2286212754217924
"Cc1csc(CSC[C@@H](C)C[NH3+])n1
",1.56272,0.820393307604,3.9667812824666457
"Cc1ccc(NC(=O)C[C@H](c2cccc(F)c2)n2cccc2)cc1F
",4.69292,0.6862050243269999,2.6705844262725997
"Cc1c(C(=O)NOCC(N)=O)oc2c1C(=O)CCC2
",0.25372,0.7769866826880001,2.8535575234061734
"C[C@H]1C[C@@H](NC(=O)NC(C)(C)C)N(C)C(=O)N1
",0.8438,0.647387005678,3.7690967107530953
"Cc1cccc(SCC(=O)NCC(C)C)c1N
",2.44152,0.624736622603,2.1300455116064416
"C[C@@H](C(=O)N1CCCCCC1)N1CC[NH2+]C[C@@H]1C#N
",-0.45132,0.763500238972,4.215509142367127
"C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",0.1005,0.626792104691,4.0179726101348665
"O=C(NCCCO)N[C@H](Cc1ccc(F)cc1)c1ccccc1
",2.7911,0.6837293203399999,2.299513473263822
"CC[C@H](CNC(=O)c1ccccc1Cl)c1ccccc1
",4.2636,0.8388235671400001,2.129597813679217
"Br[C@H]1CCC[C@@H]1C[C@H]1COc2ccccc21
",4.1163,0.712927761592,3.5948426695602076
"CC[NH2+]C1CCC([NH+](C)[C@@H]2CCC[C@H](OC)C2)CC1
",0.3532,0.758649142323,5.739067905876055
"Cc1nn(C)c(Cl)c1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
",2.26402,0.634335151263,2.337461477575026
"Cc1ccccc1S[C@@H]1CC[C@](C#N)(NC(C)C)C1
",3.9,0.874471937575,3.6926856300304056
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc(N)cc1Br
",1.6772,0.7768185046889999,4.816632008440157
"Cc1cccc(CN2CCN(CC(=O)NCCN3CCOCC3)C2=O)c1
",0.68102,0.79048092603,2.244523027925199
"Cn1cc(C[C@@H]2CCN(C(=O)C3(c4cccc(F)c4)CCC3)C2)cn1
",3.0721,0.84686858785,2.989357990736305
"CC(C)Cn1ccnc(Oc2ccccc2[N+](=O)[O-])c1=O
",2.5998,0.621607210279,2.309699853853921
"CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2OC)SC1=S
",2.061,0.570988516641,3.4424646004657635
"COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cc(C)on4)C[C@]34C=C[C@H]2O4)cc1
",1.91672,0.818364920954,4.813518128120657
"CCN1CCc2nc3ccccc3c(C(=O)N[C@H]3CCc4ccccc43)c2C1
",4.0301,0.7288133430689999,2.7566047994469365
"Cc1cc(O)ccc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
",4.416919999999998,0.607233814179,2.2506431369406488
"COC(=O)CNC(=O)[C@@H](C)Sc1[nH+]c(C)c(C)n1C1CCCCC1
",2.19404,0.629514169346,3.6702176930911934
"CCC[NH+](CC(=O)NC)Cc1c[nH]nc1-c1cccnc1
",0.0126,0.690979824682,4.3586997682746045
"O=[N+]([O-])c1cccc(C[NH2+]C[C@@]2(N3CCOCC3)CCSC2)c1
",0.8661,0.624922419985,3.9411493880952593
"C[C@H]1[NH2+]CC[C@@H]1CN1CCO[C@H]2CCCC[C@@H]21
",0.6016,0.778842493876,4.744378280151968
"O=C(Nc1cccc(-n2cnnc2)c1)c1cccc(F)c1
",2.6587,0.800066957344,2.0297951967247307
"Cc1ccc(N)c(Oc2cccc(N(C)C)c2)c1
",3.43552,0.8204382300220001,1.9062369644534536
"CCC(=O)N1CCc2cc(-c3ccc(C(=O)NC4CC4)cc3)ccc21
",3.5449,0.9075077461700002,1.999137043327238
"[NH3+]CCC[NH+]1CCN(c2cccc(Cl)c2)CC1
",-0.3231,0.7870484862839999,4.192137539454372
"CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCC[NH+](C)C1CCCCC1
",0.7123,0.615814267297,3.989079408012442
"CCC(CC)n1ncc(C[NH2+]C(C)C)c1C(F)(F)F
",2.7348,0.848438553686,3.805379097370672
"CCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1
",2.70978,0.835694584279,3.844237868684981
"Cc1ccsc1CN(CC[NH+](C)C)C(=O)c1ccc2c(c1)nnn2C
",1.12512,0.727858759524,3.351786840572247
"Clc1ccc(C2=NN=C[C@H]2CN2CC[C@@H]3NN[C@H](Cc4ccccc4)[NH+]3CC2)cc1
",1.338,0.6873701182649999,4.872527746607078
"CCOC(=O)C(C)(C)NC(=O)c1ccc(OC(C)(C)C)cc1
",2.9354,0.841861554963,2.122840068062088
"C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@H]1CCC[C@H]1O
",0.6306,0.727496287132,2.9938260942335457
"CCn1cc(Br)cc1C(=O)N1C[C@H](C)[C@@H](C)C1
",2.9985,0.815373736666,3.321009723826979
"Cc1cccc(CN(C)S(=O)(=O)N2CCCC[C@@H]2C[NH3+])n1
",0.16302,0.86234239521,3.4566159221207577
"CCN(C(=O)c1cccnc1)[C@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",1.9621,0.91792947369,4.097907173253484
"Cn1cc[nH+]c1N[C@H]1C=C[C@H](C(=O)[O-])C1
",-1.0543,0.675669210304,5.724284526437736
"COc1ccccc1[C@H]1CC(=O)N=C(SCC(=O)Nc2nccs2)[C@H]1C#N
",3.07578,0.817024499407,3.4389715752660472
"CC[C@@H](C[NH2+][C@H](C)Cn1cnc(C)c1C)c1ccccc1
",2.64564,0.8311213905679999,3.9097497123647376
"CC1=C[C@H](C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)N=N1
",3.8649,0.739276388395,3.6259589190755017
"CCOc1cccnc1-c1nc(N(C)C)no1
",1.5963,0.807214811856,2.5853483126097867
"CN1C(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2C1=O
",1.3909,0.867933120998,1.9316645325892203
"Cc1cccc2cc(CO)c(N3CCN(C4Cc5ccccc5C4)CC3)[nH+]c12
",2.74402,0.762409979174,3.180858388940337
"Cc1cccc2nc(NC3CC[NH+](C)CC3)nn12
",0.12672,0.812288036737,3.846950633092507
"C[NH2+]C[C@@H](C)Cc1c(C)nn([C@@]2(C)CCS(=O)(=O)C2)c1C
",0.40544,0.8739797079549999,4.695179368725328
"COc1ccccc1OC(=O)/C=C/c1ccc(NC(C)=O)cc1
",3.2724,0.513999715924,1.821455039246024
"COc1ccccc1[C@H](C(N)=O)[NH+](C)C
",-0.6339,0.722660111846,3.62155080510789
"CS(=O)(=O)CC[C@H]([NH3+])C(=O)N[C@@H]1CONC1=O
",-3.4222,0.486597871321,4.458812934529321
"O=C(NCCCO)N[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
",3.3054,0.669250275183,2.2940966900470383
"C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)C1
",2.6172,0.610299120721,2.7453723339623157
"CC(C)C[NH2+]C/C(=C\[C@H]1CCOC1)C(C)C
",1.8247,0.691685531659,4.686024623190768
"O=C(CN(C[C@@H]1CCCO1)C(=O)c1cc2c(s1)CCCC2)N1CCCC1
",2.8705,0.7878779167309999,2.9025104956056915
"C[C@@H]1OCC[C@@H]1C(=O)N1CCOc2ccc(Cl)cc21
",2.4904,0.792995526996,3.3055014500594337
"CCN(CC)C(=O)[C@H](C)Nc1ccc(N2CCSCC2)cc1C
",3.21702,0.852471413831,2.864008709277808
"Cc1cc(C[NH+]2CCC(c3cnn(C)c3)CC2)ccc1Oc1cccnc1
",2.87832,0.752159330107,3.4857049297055958
"COc1cc(-c2nc3s/c(=C\c4ccc(F)cc4)c(=O)n3n2)cc(OC)c1OC
",2.5306,0.499814129727,2.370039968425541
"CCCCc1[nH]cc(CN2CCN(c3ccc(Cl)cn3)CC2)[nH+]1
",2.542,0.881245520099,3.268000852193122
"C/[NH+]=C(/NCc1nc(C(F)(F)F)cs1)N[C@@H]1C[C@@](C)(OC)C1(C)C
",1.1111,0.559925731916,4.7145182432172446
"Cc1cc2c(cc1-c1cc(-c3cn(C)nc3C)nc(N)c1C#N)OCO2
",2.9485200000000003,0.7579203868529999,2.7207654220242503
"CC[C@@H]1COCCN1c1nc(C(F)(F)F)ccc1C(=O)[O-]
",1.0791,0.846910274216,3.468291630622783
"Cc1cncc(NC(=O)NCc2nc(-c3cccc(Cl)c3)no2)c1
",3.4151199999999995,0.741409488163,2.2394374862642668
"C[C@@H]1C[C@H]([NH3+])CN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
",0.3749,0.65559744216,3.6317477753187344
"CC(C)[C@H](C(=O)N[C@H](C)c1ccc(Cl)cc1)n1cnc2ccccc21
",4.7642,0.684909851979,2.8668052811730984
"C=CCNC(=O)[C@H](C)SCc1ccc(-n2cccn2)cc1
",2.7962,0.795020191752,2.7744713067361424
"CC[NH2+]CCn1nnnc1S[C@H]1CCO[C@@]2(CCSC2)C1
",0.4032,0.7782573362630001,5.431247584983219
"O=C(N[C@H](Cn1cncn1)c1ccccc1)N[C@H]1c2ccccc2C[C@H]1O
",1.9769,0.649736425505,3.3372327852736237
"Cn1cc(C(=O)Nc2ccc(I)cn2)c(C(C)(C)C)n1
",2.9695,0.8026024657009999,2.5771901543657947
"CCC(CC)N(CCOC)C(=O)Nc1ccc(F)c(F)c1F
",3.7728,0.7545092399169999,2.439495456274111
"Cc1ccc(N2C(=O)[C@H](C)N=C2N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
",3.43612,0.7191657593440001,2.8417676224410915
"COc1cccc([C@@H]2C[C@H](c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)c1
",4.322,0.6675545083869999,3.5664424949590767
"Cc1cscc1CNc1ccc(C(N)=S)cc1F
",3.44192,0.824880822723,2.56180804137653
"[NH3+]CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]
",-4.06,0.449862090944,4.735717595910257
"COc1ccc2c(c1)[C@H](N[C@H](c1ccc(F)cc1)C(F)(F)F)CCO2
",4.5511,0.7805329850339999,3.1075147317225493
"CN(C)c1ccc(C(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-]
",-0.0602,0.422498562605,2.221613277611162
"Cn1ncc2c1CCc1sc(NC(=O)COc3cccc(F)c3)nc1-2
",2.7988,0.7737621611069999,2.5140935438689507
"CCO[C@@H](C)c1nc(CNc2cccc(-n3nnnc3C)c2)cs1
",3.13682,0.699809023066,3.0655686508291096
"O=C1/C(=C/NCCC2=c3ccccc3=[NH+]C2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21
",0.8057,0.4091287898430001,3.806735782240224
"O=C1CCc2cc(C(=O)N[C@H](CO)c3ccco3)ccc2N1
",1.6277,0.8068359199799999,2.8319451094247974
"CC(C)n1cnnc1CN1CC[C@@]2(CCCN(CCO)C2=O)C1
",0.6658,0.8779269169339999,3.80837171362912
"Cc1ccc(/C=C/C(=O)NC2CCN(C(=O)CC(C)C)CC2)o1
",2.75452,0.844577612376,2.3483342441276798
"CC(=O)Nc1ccc(OC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1
",4.32014,0.515198330687,1.9994022695303304
"O=S(=O)([O-])c1ccc(Cl)c2cccnc12
",1.7923,0.72024519497,2.603411542818927
"C=CCCC[C@@H](C)OC(=O)c1cnc2c(c1C)c(=O)n(C)c(=O)n2C
",1.84222,0.456147875028,3.1666231934335443
"C[C@H]1CO[C@H](c2ccccc2Cl)CN1C(=O)[C@H](O)c1ccccc1
",3.362,0.910007157545,3.252770167548192
"C[C@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@H](C)Cc1cccs1
",2.7216,0.7732511629019999,3.5078330738745365
"C[NH2+][C@H](c1ccc(OC)c(OC)c1)[C@H]1CCO[C@H]1C
",1.3631,0.884487634243,4.135938975058447
"CC1=NO[C@H](CNC(=O)c2ccccc2F)C1
",1.7203,0.8750467016500001,2.7188350373753
"CCCc1nn([C@@H]2CCCC[C@H]2O)c(=O)o1
",1.2648,0.8520083389,3.5673286741909416
"Cc1ccc(C)c(NC(=O)C[C@H]2C(=O)N=C3Nc4ccccc4N32)c1
",2.82894,0.898905176524,2.837602194419945
"CCCOc1ccc(CNC(=O)Nc2cc(OC)ccc2F)cc1
",3.9448,0.77966469128,1.771256559646126
"COCC(=O)NNC(=O)CNc1ccc(C)cc1
",0.20072,0.669488550099,1.8621674259919128
"C[C@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CCO[C@H](C(N)=O)C1
",0.8952,0.4776238900150001,3.3737016448094623
"CCOc1ccccc1/C=c1/sc2nc(/C=C/c3ccc(C)cc3)nn2c1=O
",3.57622,0.5107364889,2.4530246386797567
"CC(C)CS(=O)(=O)[C@@H](C)C(=O)NC[C@@H](C)c1ccccc1
",2.3656,0.8412498195550001,2.9632455775165365
"O=C(COc1ccc(Cl)c2cccnc12)NCCc1nnc2n1CCCCC2
",2.9438,0.6823901991879999,2.4074662688652886
"COc1ccc(NC(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2)cc1
",3.0504,0.814909516534,2.2453882043550153
"Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(-c3cccc(C#N)c3)cc2n(C)c1=O
",3.21998,0.519068836109,2.4736803257277518
"Cc1cc(C(=O)NCc2ccoc2)c(C)n1C1CC1
",2.9628400000000004,0.907328903831,2.3273052570223403
"O=C1/C(=C/c2ccc(O)c(I)c2)SC(=S)N1CCc1ccccc1
",4.4407,0.392640234855,2.2590606320443167
"Cc1noc(-c2ccnc(NCC[S@](=O)C(C)(C)C)c2)n1
",2.39912,0.913491950594,3.355020961908558
"CC(=O)Oc1cc(NC(=O)C[C@H]2SC(=N)NC2=O)cc(OC(C)=O)c1
",1.03217,0.5310350071450001,3.265852949629938
"COc1cc(Br)c(CCNC(=O)C2CCCC2)cc1OC
",3.3152,0.835684572779,1.953242316651206
"CC(C)NS(=O)(=O)c1ccc(C(=O)N(C)[C@H]2CCC[C@@H](C)C2)cc1
",3.024,0.875998948186,2.8798421152586635
"Cc1cc(C)n(C2C[NH+](CC(=O)N[C@H](c3ccccc3)C3CC3)C2)n1
",1.20704,0.8411987352120001,3.752009911491605
"O[C@@H](Cc1ccccc1Cl)[C@@H]1CCOC2(CCC2)C1
",3.5927,0.893908235743,3.6843865722608435
"N#Cc1ccc(F)cc1C(=O)[O-]
",0.06088,0.605345790747,2.7614987729463003
"Cc1cccc(OCC[NH+](C)CC(=O)N[C@H]2CCCC[C@@H]2C)c1
",1.58342,0.808462784272,3.914322482859888
"CN(Cc1ccncc1)C(=O)NCC1(C)Cc2ccccc2C1
",3.0281,0.932972351604,2.5207922205262796
"CCCNc1cc[nH+]c(COc2ccc(F)c(F)c2)c1
",3.1798,0.868408584079,3.1859085079420453
"CC(C)(O)CC[NH2+]CC(=O)[O-]
",-2.5393,0.460454625888,4.877081654978547
"CCO[C@@H]1C[C@H]([O-])C12CC[NH+](Cc1ccc(N3CCCCC3)cc1)CC2
",1.3797,0.8736909318610001,4.936516241007006
"[NH3+]CCSCCOc1ccc(Cl)cc1
",1.6939,0.764488578883,2.7081244318459827
"Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)c(C)n1-c1ccccc1F
",3.88071,0.5032882096519999,3.1843795069365823
"COc1ncccc1CNS(=O)(=O)Cc1ccon1
",0.6978,0.852845407729,2.6388874050629787
"Cc1cc(C)n([C@H](C)C(=O)N(C)c2cccc3ncccc23)n1
",3.2721400000000003,0.733479539214,2.843029622739346
"COc1ccc([C@@H](C)N(C)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
",3.55662,0.6743528795649999,2.6727324173727642
"COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2)C4)c1
",4.4955,0.419556520394,2.9030522893944024
"CN(C)C(=S)SCC(N)=O
",0.0514,0.623855069468,2.8454275205216675
"O=C1CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc2N1
",3.1103,0.549096242886,2.447211433268693
"CC(C)CCNC(=O)CN(C)S(=O)(=O)c1ccccc1
",1.4694,0.836909823188,1.8697619492375919
"CCCNC(=O)Nc1cccc(C)c1C(=O)N1CCCC1
",2.76252,0.8900170953919999,1.941820413130996
"COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C)n1C
",3.91842,0.6327728219950001,2.4173709355913875
"CCc1noc(CC)c1CNC(=O)N[C@H]1CCc2c(F)cccc21
",3.4252,0.863825703917,3.1749295400677475
"CCS(=O)(=O)[N-]c1ccc2sc(C(=O)NC)c(OC)c2c1
",2.6244,0.911424782385,3.538080867395733
"Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)c(C)c1
",3.1202400000000003,0.818949190607,2.896270255941662
"Cc1ccc(C[NH+](C)Cc2cnc3cnccn23)s1
",1.3141200000000002,0.786446831543,4.199359566891429
"Cn1cc(C(=O)C[C@H]2CCC[NH+]2CCOc2ccc(F)cc2Cl)cn1
",1.9117,0.7660547742,4.258702767630304
"Cc1ccccc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc21
",3.2082200000000003,0.624367765748,3.0666478703656
"CC[NH+](CCc1nccs1)C[C@@H]1C[C@@H]1c1ccccc1
",2.3941,0.8277831811049999,4.343808769042411
"CCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CCCC3=O)cc1
",4.7877,0.522955211338,2.2275466922287137
"NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c1
",5.3266,0.538255606734,1.9554303999452407
"CCn1nc(C)c(NC(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)c1C
",4.59374,0.835882572605,2.9520680714472984
"C[C@H](C[NH+]1CCCCC1)NC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",1.8232,0.6980694282950001,3.982503858346755
"CC(C)[NH+]1CC[C@H](CNc2c(F)c(F)nc(F)c2F)C1
",1.3631,0.655110452056,4.796686250644305
"Cc1cc(NC(=O)c2ccc3ncsc3c2)sc1C(=O)[O-]
",2.28202,0.804717368137,2.8205489659341243
"CCC[NH2+]Cc1cccc(OC[C@H]2CCCO2)c1
",1.7178,0.753663669903,3.5541986130215784
"CCn1c(SCC(=O)N(C)C2CCOCC2)nnc1-c1ccco1
",2.2875,0.745745994286,2.522240161849549
"C[C@@H]1CN(C2CC[NH+](Cc3cnc(N4CCOCC4)nc3)CC2)C[C@@H](C)O1
",-0.0303,0.819980333385,4.3439838237770285
"Cc1sc(NC(=O)c2ccc(C[NH3+])o2)c(C#N)c1C
",1.82382,0.901091571492,3.0260433222227423
"CCOc1ccc([C@@H]2CCCN2C(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1
",3.8751,0.513976092366,2.5941626116871817
"COc1cc(C#N)cc(I)c1OCC(=O)[O-]
",0.30018,0.758203013557,2.920306257101462
"C[C@@H]1CC(C)(C)CC[C@@H]1[NH2+]CC1(CO)COC1
",0.7735,0.7775607624969999,4.806912733860424
"COCc1ccccc1NC(=O)NC[C@@H](O)c1ccc2ccccc2c1
",3.8413,0.612583241571,2.4499916373060953
"CCCC(CCC)/C([O-])=N/S(=O)(=O)c1ccc2c(c1)CCCO2
",2.6755,0.563149792572,2.9842599652815256
"CCn1cc(C#N)c(=O)n(Cc2ccc(C#N)cc2F)c1=O
",0.96066,0.855692357068,2.530177203340603
"COc1ccc(/C=C2\C(=O)N(C(C)C)C(=O)C(C#N)=C2C)cc1
",2.69588,0.632732164231,2.36548344543041
"C[C@H](C(=O)NC[C@H]1CCCO1)n1cc(Br)cn1
",1.5018,0.925681935373,3.13297293452932
"COc1cc(Br)cc(/C=C2/NC(=O)NC2=O)c1OC
",1.6466,0.659202693816,2.496824683169488
"COc1ccc(CSc2nnc(-c3ccccc3F)n2C2CC2)cc1F
",4.8591,0.5535865283420001,2.1641719011060734
"CCn1ccc2cc(C=O)ccc21
",2.4737,0.638795527506,2.1787511845202605
"COc1ccccc1[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)[O-]
",1.30314,0.7979533233030001,3.4870762267678086
"COc1ccccc1COc1ccc2nc3n(c(=O)c2c1)CCC3
",2.9303,0.734372098922,2.085566869924085
"C[C@@H](CS(C)(=O)=O)N(C)C(=O)[C@@H]1CCO[C@@H]1C
",0.3029,0.7487395873010001,3.9026272691338186
"COC(=O)[C@H]1CSC(=O)N1
",-0.0156,0.5651473486509999,3.27300833503077
"COc1ccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1OC
",4.1922,0.594534839587,2.4046884918478604
"[NH3+][C@@H]1c2ccccc2C2(CCN(C(=O)Cc3ccc(O)c(Cl)c3)CC2)[C@H]1O
",1.806,0.738935928168,4.025880729575698
"CC(C)C[NH2+]C[C@@]1(C[NH+]2CCC(C)(C)C2)CCCOC1
",0.3174,0.739416712151,5.611165005223058
"COCCOc1ccccc1N1CCN(C(=O)[C@H]2CCCc3ccccc32)CC1
",3.4805,0.688292700855,2.618358037689454
"Cc1c(C(=O)Nc2nc3c(s2)CCCC3)nnn1-c1nc2c(s1)CCCC2
",3.49862,0.7108682248010001,2.7983152510298432
"C[C@@H]1CCC[C@H](N(C)C(=O)NCc2ccnc(-n3cccn3)c2)C1
",2.9874,0.929309842714,3.231585979421256
"NC(=S)C[C@@H]1CCCC(=O)N1
",0.3313,0.603620128297,3.3756495610627417
"COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
",3.10538,0.827888957558,2.0951667237733997
"CC(C)OC(=O)N1CCC(NC(=O)N2CCC[C@H](C)[C@H]2C)CC1
",2.8258,0.843238940326,3.0931362355527074
"CCS[C@H]1CC[C@@H]([NH+](C)Cc2c(Cl)nc3sccn23)C1
",2.7381,0.905426429966,5.0199753785257
"Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1
",2.0315,0.744877099182,2.9126350763267688
"O=C(NC1CC=CC1)N[C@@H]1CCCN(c2ccccc2F)C1=O
",2.3389,0.841666680502,2.94969529144564
"C[C@H](Cc1ccccc1Cl)C(=O)N[C@@H]1C=C[C@H](CO)C1
",2.5718,0.818053850648,3.552345014153232
"C[C@@]1(c2ccccn2)NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
",1.1182,0.719521623266,3.1283850763267718
"Cc1ccc2[nH]c(CN3CCCC[C@@H]3c3ccn(C)n3)cc(=O)c2c1
",3.29722,0.78451293259,3.0967139224806166
"COC(=O)[C@@H]1C[C@H]1C(=O)NNc1cc(C#N)cc(Cl)n1
",0.85888,0.492272918168,3.53718270752076
"CC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
",2.833,0.556426424927,2.3369516072933614
"COc1ccc(F)cc1NC(=O)C(=O)N[C@H]1CCCn2nc(C)nc21
",1.32402,0.825432482296,3.004109911491605
"CCC1CCC([NH+](Cn2ncn(C)c2=S)C2CC2)CC1
",1.92469,0.845442350625,4.540936174003104
"COc1ccc(/C(C)=N/NC(=O)[C@H](C)SCc2ccccc2)cc1
",3.8573,0.594418168617,2.4447607617872045
"COC(=O)c1ccc(NC(=O)C[C@H](c2ccccc2)n2cccc2)cc1
",3.8929,0.665068508575,2.483512252690712
"CC[NH2+][C@H]1CC[C@H](OCC2CCCCC2)C1
",2.0877,0.7661646871879999,4.182705564534641
"Brc1cn2ccnc2c(N[C@@H]2CCc3ccccc3C2)n1
",3.4612,0.758248253679,3.0952469394904845
"CC(C)CS(=O)(=O)Cc1cc(=O)n2ccccc2n1
",1.2653,0.8552018613160001,2.461855156542269
"COC(=O)C1=C(/C=C(\C#N)C2=NC(=O)C3=C(C)[C@H](C)SC3=N2)CCO1
",2.07278,0.568458111682,4.5081201933836255
"O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccnc1
",3.2963,0.734351434396,1.8576006681275616
"CO[C@H](C(=O)N1CCC[C@H](NS(C)(=O)=O)C1)c1ccccc1
",0.9143,0.885791408362,2.9113878435451297
"CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)N(C)Cc3ccccc3)cc2[C@@H]1c1ccccc1
",4.6065,0.535587242469,2.9506467434224
"CC(C)CCN(CCC#N)C(=O)Nc1ccc(Cl)cc1F
",4.27278,0.81767336675,2.2608751993795373
"O=C(Cc1ccccc1Cl)N1CCN(c2ccc3nncn3n2)CC1
",1.669,0.719695451155,2.3401180433420805
"Cc1cc(Cl)cc(Cl)c1OCCC[NH+]1C[C@@H](C)O[C@H](C)C1
",2.76282,0.832980511161,4.334736445269474
"CN(C[C@@H]1CCCO1)C(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1
",3.0832,0.808513967418,2.8750710219214817
"COC(=O)CCNc1ccccc1F
",1.8007,0.7530764199690001,1.6924723016684702
"C=CCOC(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl
",4.5885,0.6059531880569999,1.9129462633584493
"COc1ccc2c(c1)N(C(=O)[C@@H](C)OCC1CC1)CCO2
",2.2357,0.836551862792,2.765083849109025
"CCO[C@@H](C)C(=O)Nc1ccc(-c2noc(C(C)(C)C)n2)cc1
",3.3976,0.896099844576,2.6530933933437417
"O=C(Cn1ccc(C(F)(F)F)n1)NCCC1CCCCC1
",2.9885,0.8995387356119999,2.327341925516915
"O=C(Nc1ccc(F)c(Cl)c1)N1CCN(Cc2ccccc2)c2ncccc21
",4.9328,0.653133164001,2.220686177141296
"CC(C)[NH+](C)Cc1ccccc1CNc1ncnc2[nH]cnc12
",1.3881,0.650031181624,3.811469417319767
"C=C(C)COc1cc(C[NH+]2CCNC(=O)[C@@H]2CC)ccc1OC
",0.9434,0.746552849217,4.28017040450875
"CNS(=O)(=O)[C@@H]1CC[NH+](CC(C)(C)C)C1
",-0.7611,0.706070774842,5.192846572084396
"COC(=O)c1ccc(OCc2ccc(OC)c(OC)c2Br)cc1
",3.8319,0.6900735000830001,1.9466962633584508
"CCC[NH2+][C@H](C)c1nc([C@H]2CN(C(C)C)CCO2)no1
",0.8857,0.8522368170260001,4.467675444783497
"COCCn1ccc2ccc(NC(=O)NCCc3c(C)noc3C)cc21
",3.25674,0.66967226766,2.4017326079667782
"Cc1cc(NC(=O)NNc2ccc(Cl)nn2)c2ncccc2c1
",3.13522,0.633745617214,2.5029894233234837
"O=C1CCC[C@@H]([NH+](CCO)Cc2ccccc2)C1
",0.5755,0.8152792962440001,4.2738782875564185
"Cc1ocnc1CNC(=O)C(=O)Nc1ccc(F)cc1C(F)(F)F
",2.39582,0.6611009503490001,2.6533300820965278
"COCCNC(=O)[C@H](C)OC(=O)c1cc(C)ccc1N
",0.88512,0.465527111444,2.4128316868236173
"CNS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
",2.266,0.63430316045,2.53136858415656
"C[C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1F
",3.8768,0.766968986998,3.0619058769881446
"CC(=O)Nc1ccc(CCNC(=O)Nc2cncc(C)c2)cc1
",2.7126200000000003,0.789820120292,1.9442725540389232
"CCOC(=O)/C=C(\C)NC(=O)c1ccccc1
",1.8833,0.641829248717,1.9493477602366287
"COc1ccc(CCNC(=O)/C(C#N)=C\C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1OC
",4.595280000000002,0.462536848557,2.7382570192522664
"CCC[NH+](C)C[C@@H]1CCN(C(=O)Nc2cc(C)nn2C)C1
",0.50702,0.847798538479,4.2306324664896335
"C[C@H]1C[C@](C[NH3+])(N2CCc3ccccc32)CS1
",1.5552,0.8699813538299999,4.2383396535246085
"CC/C=C(/C)C(=O)N[C@H](c1ccc(F)cc1)[C@H]1CCCO1
",3.5183,0.823610473988,3.2507783955459653
"CCOc1ncccc1CNC(=O)NCCc1nnc2n1CCC2
",1.0599,0.802264774966,2.4530912655284802
"CN(C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)[C@@H]1CCC[NH+](C)C1
",-1.6242,0.697123071302,5.377777967399092
"CCN(CCC#N)[C@H](C)C(=O)N[C@@H](C)c1ccccc1C
",2.7963,0.8334646497310001,2.999521633039961
"C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C)c1cccc(C#N)c1
",2.10248,0.8301723310529999,2.7183743112734327
"O=[N+]([O-])c1ccccc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1
",3.7295,0.425288497532,2.2462964335515534
"Cc1n[nH]cc1C[NH2+][C@H](c1ccccc1)C1CCCC1
",2.71302,0.857817491123,3.9414073930383062
"CC(C)(C)c1nc(C/[NH+]=C(\N)NC2CCCCCC2)cs1
",1.6483,0.455584061507,3.370074650419132
"CC1(C)CCC(O)(C[NH2+][C@@H]2CSCCC2(C)C)CC1
",2.4128,0.835916812201,4.566669174207188
"O=C(Cc1ccc(O)cc1)NC[C@@H](O)c1cccc(OC(F)F)c1
",2.3859,0.7251694467030001,2.5274548186522012
"CN(CC[NH+]1CCCC1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1
",0.2844,0.6840489749779999,3.3713727074001523
"CCCN(CC[NH+](C)C)C(=O)c1cnn2cc(Br)cnc12
",0.4885,0.837398655568,3.555481286214662
"Cc1cc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc2c1
",5.53524,0.361289202312,2.586413600650042
"O=C(NCc1cccc(Cl)c1)[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1
",3.9188,0.648004002165,2.5364278825504734
"O=C1N(CC[C@H]2CCCO2)C[C@H]2C[NH2+]CCN12
",-0.7613,0.736679285091,4.561475088375472
"CO[C@@H](C)c1nc(C[NH+](C)Cc2cc(-c3ccccc3)n[nH]2)cs1
",2.4555,0.692460285007,4.16490102958848
"C[C@H](O)[C@@H](C)SCC(=O)Nc1ccc(OC(F)(F)F)cc1
",3.0262,0.83551698963,3.00355272037368
"COc1ccc(OC)c2c(Cl)ccnc12
",2.9054,0.7780769325399999,2.005270481441279
"Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(C(=O)CCNC(N)=O)C2)cc1
",2.14952,0.767881484939,2.829319046869505
"CSCCN(C)C(=O)Cn1c(C)cc(=O)c2ccccc21
",2.13132,0.8527993221719999,2.353047864464001
"CCNS(=O)(=O)[C@H]1CCN(C(=O)NCc2nc(C(C)C)cs2)C1
",1.4897,0.811766316988,3.2828692175195657
"COC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1C
",1.7068,0.770718875617,2.8099582547931625
"C[C@H]1CCC[NH+](CCNC(=O)c2cc(Cl)c[nH]2)C1
",0.7127,0.754576547289,4.645096439314163
"CC[C@H](Cc1ccccc1)[NH2+]Cc1nncn1C1CC1
",1.6977,0.839555262776,3.704501359679496
"CN(CCC#N)C(=O)CC[NH+]1CCN(c2nccs2)CC1
",-0.38982,0.806081699926,3.9215166973552473
"C[C@@H]1C[NH+](Cc2ccccc2C(N)=S)C[C@H]1C
",0.9915,0.7939089954090001,4.461711723400024
"CNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1
",1.6451,0.814188926728,2.009837189353899
"CN1C(=O)[C@H]2[C@@H](NCN2CCCC[NH+]2CCN(c3ncccn3)CC2)N(C)C1=O
",-1.9571,0.566703086224,4.827305287184965
"COc1ccc(Nc2nnc(C(C)(C)C)c(=O)n2N)cc1
",1.4018,0.838032397667,2.4510533370313587
"CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1csc(-c2ccc(Cl)cc2)n1
",5.5643,0.383229451983,2.3387661615396222
"CN(C)C(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1
",-0.1887,0.804039070704,5.763611565411859
"Cc1cc(NC(=O)N(CC[NH+](C)C)Cc2cccc(C(F)(F)F)c2)no1
",2.18042,0.8208439750959999,3.153860692063877
"Cn1cnnc1[C@H]1CCCN(Cc2cc(C(F)(F)F)ccc2Cl)C1
",3.8669,0.8081832638099999,2.899924623474245
"O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCN(c2ccc(F)cc2)CC1
",1.7926,0.482659806456,2.2154982861318557
"COC(=O)c1c(NC(=S)Nc2ccc3c(c2)CCC3)sc2c1CC[C@H](C)C2
",4.9571,0.5396038340339999,2.8165199418482896
"C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(F)cc2Cl)CC1=O
",4.0273,0.862426274054,2.741992094359912
"CCc1c(C(=O)N2CCO[C@@H](C)C2)cnn1-c1cccc(Cl)c1
",2.949,0.8592434184090001,2.748747932650588
"CCN(c1cncc(-n2nc(C)cc2C)n1)[C@H](C)c1cccnc1
",3.2616400000000003,0.709522375969,3.2162440197057576
"C#CCNC(=O)[C@H](C)SC[C@@H](O)CO
",-0.7893,0.533495715512,3.5843308053247678
"O=C([O-])CC1(NC(=O)C2(c3ccccc3)CC2)CCC1
",0.8971,0.878551714612,2.8810570541326967
"C[C@@H]1CCN(C(=O)C(=O)Nc2cccc3ncccc23)C[C@@H]1O
",1.4026,0.787948043444,3.000857249922952
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCCCC1
",4.9985,0.7257174096719999,1.8087042972026897
"O=C(CN(Cc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1
",3.4689,0.488896010134,2.0407583138934307
"Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C
",5.20034,0.6898905291609999,2.895916010187415
"O=C(NC1Cc2ccccc2C1)c1cc([C@H]2C=CN=[NH+]2)cc(S(=O)(=O)NC2CCCCC2)c1
",2.296,0.611137454275,3.709155174009785
"Cc1nc2cc(NC(=O)C(=O)NC[C@@H](C)c3ccsc3)ccc2n1C
",2.80162,0.701482798446,2.9042494719311662
"CC(C)c1n[nH]c(=S)n1C
",1.60109,0.633645761946,2.829909603361904
"Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC(OCC(C)C)CC1
",0.68494,0.736492979496,3.8589415160770457
"CCS(=O)(=O)c1ccc([C@@H](C)[NH2+][C@@H]2C[C@@H]3CCCc4cccc2c43)cc1
",3.6695,0.8494294302590001,4.057787606354353
"C[C@H]1CCC[C@@]1(C(=O)[O-])S(=O)(=O)c1cc(F)ccc1F
",1.0472,0.8476182330490001,3.829369898443045
"CCOc1cccc(/C=C2/SC(=S)N([C@H](C(=O)OC)c3ccccc3)C2=O)c1
",4.2008,0.3860213307900001,2.7196683565752053
"N#Cc1ccc(OC2CCN(C(=O)c3ccc(Br)o3)CC2)nc1
",2.99238,0.814618650336,2.4774642484983094
"CNC(=O)c1cc(Cl)ccc1NCc1nnc(C(C)(C)C)o1
",2.9922,0.894943789922,2.418016434109834
"O=C(N[C@H]1CCCC[NH2+]C1)c1n[nH]c(C2CC2)n1
",-0.4722,0.703686498523,4.247063467325473
"CCC[C@@H]1C[C@H]1NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
",2.2998,0.494528482391,3.0284650944909046
"CC1(C)CCC[NH+]1C[C@@H](O)COc1ccc(C#N)cc1
",0.7552800000000001,0.847755125591,4.2173617085197606
"COC(=O)[C@@H]1CCN(C(=O)CSCC(F)(F)F)c2ccccc21
",2.9754,0.77816433388,3.060326360376708
"Cc1c(NC(=O)N2CCC[C@@H](C)[C@@H]2CO)cccc1[N+](=O)[O-]
",2.52792,0.661183069146,3.1078866329524435
"COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nccs1
",2.6006,0.8521404403180001,1.9554929033526405
"CC(C)OC(=O)[C@@H](C)CNC(=O)Cc1n[nH]c2ccccc12
",1.8093,0.8026984580230001,2.8597674117126743
"Cc1ccc(-c2cc(C(=O)NNC(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)[nH]n2)cc1
",0.39472,0.513522147778,3.894373610073344
"C[C@@H](C(=O)NCC[C@@H]1CCCO1)n1c([S-])nnc1-c1cccs1
",2.1587,0.8106185742409999,3.766610461326932
"CCCOCC(=O)N[C@@H]1C[C@](C)(OC)C1(C)C
",1.7328,0.7282902243770001,3.709785242221628
"CCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1ccc(C)cc1
",3.3846199999999995,0.563350867413,3.6843854143798613
"CO[C@H]1CCC[C@H]1n1c([C@@H](C)Cl)nc2cnccc21
",3.4711,0.7903000206919999,3.607937136645286
"NC(=O)[C@H]1CCCN(C(=O)CCc2cccc(OC3CCCC3)c2)C1
",2.6645,0.8588350328300001,2.575850460942154
"Nc1ccccc1OCC(=O)c1ccc2c(c1)OCO2
",2.2592,0.6833729529350001,1.934004654807884
"C[C@H]1CN(CC(=O)N(CCC(N)=O)c2ccc(F)cc2)C(C)(C)CO1
",1.5334,0.851257498874,3.185368108000977
"CCOC(=O)C1=C(C)/C(=N\Nc2ccc(F)cc2)N=C1C
",2.9052,0.678729632902,2.535499588601932
"C#CC[C@H](OC(=O)c1cn(C)nc1CC)c1ccccn1
",2.2989,0.624885601224,3.3337242663189333
"O=C1[C@@H]2CCCN2C(=O)CN1CCCCO
",-0.4079,0.68781832481,2.8195438539599986
"COc1ccc(NC(=O)[C@@H](C)CC(=O)c2ccccc2F)c(C)c1
",3.99032,0.786773752551,2.3724953154688184
"CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1
",2.0787,0.818441243601,3.394174121713746
"CCC[C@@H](C#N)NC(=O)c1ccc(OCC(F)F)nc1
",2.14758,0.834507301012,3.0718180271499573
"CS[C@H]1CCC[C@@H]1NC(=O)NCc1ncn(C)n1
",0.8984,0.864522429699,3.81273354338656
"O=C(Oc1ccc2nccnc2c1)c1sccc1Br
",3.673,0.515267801875,2.3621574749930487
"Cc1nn(-c2ccccc2)c(CN2CC[NH+](C)CC2(C)C)c1C#N
",1.1613,0.933306936446,3.9850332342664374
"CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)Cc2csc(-c3cccs3)n2)c1
",4.6458,0.521317014209,2.6865060567772066
"O=C(Cn1c(=O)oc2ccccc21)NCc1ccccc1OC(F)F
",2.5123,0.7418536356800001,2.15130627409647
"O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC[C@H](C(F)(F)F)C1
",4.3005,0.420200195011,3.128915365812883
"Cc1cccnc1C[NH+]1CCC(O)CC1
",-0.07038,0.733657915766,3.9714461778379047
"O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCc2ccccc21
",4.4375,0.680122029937,2.048785686435373
"CO[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]
",0.0662,0.808258767952,3.1038215684026302
"CN(CCc1cccs1)c1n[nH]c(=S)n1-c1ccccc1
",3.67029,0.710065735052,2.542096079448564
"COc1cc(OC)cc([C@H](O)[C@H]2C[NH+]3CCN2CC3)c1
",-0.6801,0.799955551013,5.125655626275037
"CSCC[C@](C)(O)CNC(=O)Nc1ccccc1C
",2.62062,0.7490812492479999,2.696905860597722
"COc1ccccc1CNC(=O)NCc1ccc(F)cc1CSC
",3.6967,0.779947762072,2.112773980460606
"Cc1csc(-c2cccc(CN/C([O-])=N/S(=O)(=O)c3ccccc3)c2)n1
",2.31332,0.537127900622,2.6418997597339318
"CCCn1ncc(C(=O)N2CCC(C(=O)[O-])CC2)c1C
",0.20362,0.8077582202410001,2.636314956230599
"COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)cc(C)c1)CC2
",3.91084,0.8909307051279999,2.06577387353928
"CC1CCN(C(=O)c2ccc(NC[C@@H](C)C[C@@H](C)O)nc2)CC1
",2.7726,0.8411311069410001,3.06906679873952
"O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1F
",1.9614,0.682352865957,3.9601157237684737
"CNc1cc(C(=O)N2C[C@H](C)[C@@H](C)C2)c2ccccc2n1
",3.0045,0.911587014271,3.0144597514781672
"COc1ccc([C@H]2CCCN2S(=O)(=O)c2cc(C)ccc2NC(C)=O)cc1
",3.48782,0.831860230395,2.5468745712189182
"Clc1ncc(Cl)c(Oc2ccccc2)n1
",3.5757,0.735011259937,2.0866883960847757
"C[C@H](CO)NC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
",2.00168,0.7779184060109999,2.794183924846664
"Cc1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)c(O)c1
",4.0171199999999985,0.621872334907,2.101489509026333
"COCC(=O)CCc1ccncc1
",1.2297,0.6902138604979999,2.0451170888861654
"Cc1ccccc1NC(=O)c1ccccc1NC(=O)CCC(=O)[O-]
",1.71592,0.851103373574,2.0653691989383542
"CC(C)(C)c1csc(CC2(c3ccc(Br)cc3)C[NH2+]C2)n1
",3.2606,0.873353636849,3.4684343366125407
"CC(C)[C@@H](CS)COc1ccc(C#N)cc1
",3.13908,0.7845767004180001,2.803167979834125
"Cc1ccc2ncc(C[NH+](C)Cc3nnc(C)n3C)n2c1
",0.29454,0.76724145122,4.108597278052963
"O=C(CCn1cccn1)N1CCc2sccc2C1
",1.9196,0.851350345792,2.408045614671161
"C[C@H](CNC(=O)NC[C@](C)(O)c1ccco1)c1ccsc1
",2.6515,0.7650091082100001,3.599218030487295
"N#Cc1cccnc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",3.02478,0.8539098928929999,2.9646899473075687
"COC(=O)CSc1cc(Cl)ccc1Cl
",3.2585,0.5989056919100001,1.9507044723318143
"COCCn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cccc(F)c21
",1.9715,0.69778139155,2.7166578295832355
"C[NH2+][C@@H](CCOC)COC(C)C
",0.0097,0.6097746578600001,4.285344151557966
"C[C@@H]([NH2+]CCC(=O)NC1CC1)c1ccc(F)cc1Cl
",1.7722,0.8281199344399999,3.5571887008344083
"CC(C)N1CCC([NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]2CCO)CC1
",2.0297,0.750667914383,4.1541097357484515
"CC(C)(C)c1ccc([C@@]2(O)CN(c3ccccc3)C3=[N+]2CCCS3)cc1
",4.1548,0.776517747574,3.208709275559734
"CCC[NH+](C)C[C@H]1CCN(c2cc(C(N)=O)ccn2)C1
",-0.0685,0.7880866760359999,4.122619400827453
"CCOC(=O)NC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc(C)c1C
",3.10454,0.640145929172,3.0428771817615754
"O=C(NC[C@H]1COc2ccccc2O1)C1=Cc2cc(Br)ccc2OC1
",3.1811,0.844826051851,2.927310471479561
"Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1
",3.73852,0.5550862897150001,3.122593633466225
"Cc1ccc(Nc2nccc([C@@H]3CCCN3Cc3ccncc3)n2)nc1
",3.65572,0.740210968301,2.9432710219214817
"O=C(C[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2)NCCc1ccccc1
",0.6511,0.7866588183,4.777247923821124
"CC[C@@H](CCO)CNC(=O)c1ccnc(F)c1
",1.3591,0.745918583996,2.7722662157713724
"CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@]31C)OC(=O)[C@@H]2C
",1.897,0.696269283426,4.700199453908326
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",3.11622,0.883017980283,2.178927752791152
"CC(C)[C@H](C)NC(=O)N[C@H](CO)c1ccc(Cl)cc1
",2.7171,0.77475056355,2.7696457939508377
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@@H]1C[C@H](C)CC[C@@H]1C(C)C
",1.8338,0.816701511922,4.7372335649128505
"CC(C)CCC(=O)[C@H](C#N)c1ncc(C(F)(F)F)cc1Cl
",4.3662800000000015,0.7756842735449999,3.2073058521906885
"COCCc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1
",3.44768,0.5892431077220001,2.0403293125217434
"Cc1n[nH]c([C@H]2CN(CCCn3c(=O)oc4ccccc43)CCO2)n1
",1.48462,0.762183925531,3.3084893966639672
"CCCc1cc(NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)n(C)n1
",3.6152,0.86207929594,3.33556480698128
"Cc1ccc2c(c1)[C@@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2
",1.33892,0.657098866018,4.199628930225368
"Cc1ccccc1NC(=O)CCn1c(=O)cc(C)c2ccccc21
",3.64714,0.7765462932780001,1.86318280399002
"C[C@@H](CNC(=O)c1ccc(Cl)c(-n2cnc3cccnc32)c1)c1ccccc1
",4.6074,0.517143858906,2.6810712993427046
"CCC[NH2+][C@H](c1ccc(OC)c(F)c1)c1cscc1C
",3.26702,0.854757252545,3.9217633718053015
"Cc1cc(C(=O)NCCCCn2cc[nH+]c2)c(C)n1-c1ccc(C#N)cc1
",2.79162,0.652197708049,3.123005282517342
"C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)CCO1
",0.0386,0.576398895037,2.9030271122958897
"C=CC[n+]1cccc2ccccc21
",2.3133,0.481479137709,2.5652081710614567
"COCCCC(=O)Nc1ccc2c(c1)CCN2C(C)=O
",1.9607,0.840964898479,1.9756424437430853
"CC1(C)CC(NC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)CC(C)(C)[NH2+]1
",1.3376,0.611066639922,4.110138216522449
"CC1CCC(C#N)(N(C)C(=O)[C@H](C)N2CCc3[nH]ncc3C2)CC1
",2.08718,0.924922696832,3.661103498330732
"CN(C[C@H]1CC[NH2+]C1)S(=O)(=O)c1ccc(Br)s1
",0.7144,0.8931734404200001,4.21486752510034
"CCN(CCC#N)C(=O)Cc1ccc(OC(F)(F)F)cc1
",2.88988,0.804898486169,2.2203156852094974
"COc1ccc([C@H]2CCCN2C(=O)Cc2cccs2)cc1
",3.6629,0.839113424746,2.3885610671396744
"Cc1[nH]c2ccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2c1C
",3.94644,0.484030457494,2.405856593679625
"COc1ccc(-n2ncc([C@@H](C)NS(=O)(=O)c3cccc4cccnc34)c2C)cc1
",3.77702,0.495866388449,2.7329885063724806
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)N1CC(C(=O)[O-])C1
",-2.4605,0.605740261337,5.449536150451992
"CC[NH+]1CCC[C@@H]1CNCc1cnn(-c2ccccc2)c1
",1.0291,0.842668506071,4.111640791979493
"O=C1CCN(c2c(F)cc(F)cc2F)C(=O)C1
",1.7998,0.710111433943,2.4969324681281826
"COc1ccc(CCNC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cc1S(N)(=O)=O
",1.9441,0.756594673478,2.862065545296016
"Cc1ccc([C@H](C)N2CC(=O)N[C@H](C3CC3)C2=O)cc1F
",1.93212,0.92986934782,3.2218908638091914
"CC[C@@H]1CCCCN1C(=O)c1cccc(OC)c1F
",3.239,0.826025114324,2.461884380191336
"COc1cc(C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1OC
",2.542,0.6518405372380001,1.7606017922046036
"CCOC(=O)[C@@H](C)CNC(=O)Nc1sc2ccccc2c1Cl
",3.8754,0.785439521583,2.8002947761515142
"C[C@@H]([NH3+])c1ccn(CC[C@@H]2CCCO2)c1
",1.3601,0.807671134041,4.077772208523092
"O=C(COc1ccc(Br)cc1/C=C1\SC(=O)NC1=O)Nc1ccc2ccccc2c1
",4.9437,0.481084564247,2.305574032738189
"Cc1ccc(NC(=S)NNC(=O)CCC2CCCC2)c(C)c1
",3.59144,0.5716565069030001,2.0681377492463096
"CCN(Cc1cccc(C)n1)c1[nH+]c(C)cc(C)c1CO
",2.33976,0.91862537852,3.4322242570369434
"COc1ccc(Oc2cc(C[NH3+])ccn2)cc1
",1.6244,0.876985162305,2.504848057507745
"CC(C)[C@H]1CSC(NCc2ccccc2Cl)=[NH+]1
",1.6376,0.880003637579,3.923926383529145
"CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3C=CCC[C@H]31)C(=O)C(=O)N2c1ccccc1
",3.6805,0.409729328502,3.8898906267095703
"COc1ccc(N2CC[NH+]3CCCC[C@@H]3C2)cc1OC
",0.9612,0.904126103683,4.127279177257919
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccccc2)cc1
",4.6757,0.338395761839,2.8355935318437364
"COc1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@@H]2CCC(C)C)cc1F
",3.4939,0.754625930406,2.9715502310058746
"CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)c1ccc(F)cc1
",2.3595,0.7643834226139999,3.0469765014930834
"Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccccc1
",3.46862,0.405671756225,2.034144116207212
"CC(=O)N[C@@H]1CCCN(C(=O)CCSc2ccccn2)C1
",1.6909,0.8477575865610001,2.690498999043836
"Cc1cc(CCNC(=O)[C@@H]2CCC[NH+](C)C2)on1
",-0.43358,0.793073856057,4.29842132619199
"CCCC(=O)NC[C@H]1CCCN(C(=O)Nc2ccc([S@](C)=O)cc2)C1
",2.5842,0.811189284341,3.0206795668873845
"CN(C[C@@H]1CN(C[C@](C)(O)c2ccccc2)CCO1)c1cccn[nH+]1
",0.9404,0.858225903544,4.1068383580961765
"Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2cccc(Cl)c2)cc1
",4.29232,0.481907294641,2.615306157056617
"CCOC(=O)[C@]1([NH2+]C)CC[C@@H](SCc2ccccc2)C1
",1.9674,0.820236233953,3.9735290306712936
"O[C@@H](C[NH+]1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
",3.0501,0.8427848368909999,3.5964000889562007
"COc1ccc(C[C@@H](C)C[NH2+][C@H](C)c2cncc(F)c2)cc1
",2.7325,0.8496695376189999,3.68591606223284
"C[C@@H]([NH2+][C@@H]1CCSc2ccc(F)cc21)c1ccc(-n2ccnn2)cc1
",3.2679,0.7683796727750001,4.086718389708398
"CC(=O)N1CCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)CC1
",1.2727,0.820454332724,2.1951503570557627
"C[C@@H]1C[NH+](Cc2c(C[NH3+])oc3ccccc23)C[C@H]1C
",0.8454,0.8573103740029999,4.989014270572254
"C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2
",2.1297,0.360280075771,3.2765440608166525
"CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC(CO)CC2)n1
",0.67918,0.786853707489,3.007599904581734
"O=C([O-])c1cn(C2CN(CC(F)(F)F)C2)nn1
",-0.9394,0.7248970010889999,3.295934274148248
"Clc1cnc(N2CCC(OCCN3CCOCC3)CC2)nc1
",1.4476,0.8242735125749999,2.406436256595041
"N#CCC1(CSc2cc3ccccc3[nH]2)CC1
",3.95388,0.796169352512,2.953203473520304
"C[C@@H]1CCCN(C(=O)CNc2ccc3c(c2)OCCO3)C1
",2.1282,0.929741061815,2.5562084820198763
"CCCC(CCC)(c1ccccc1)N1CCOCC1
",3.8143,0.748017045381,2.5480055868811604
"Cc1cccc(C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)c1
",3.24852,0.895655474994,1.7520935438689484
"C[NH2+][C@@]1(CO)CC[C@H](OCC2CCCCC2)C1
",1.0601,0.767319004611,4.294950642535598
"Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cc2)co1
",3.01962,0.645502673747,3.2719418445981487
"COc1ncnc2c1nc([S-])n2CCOCCC(C)C
",1.8034,0.577242020828,3.2047927184683607
"Cc1cc(OCC(=O)Nc2c(C)cccc2C)nc(N2CCCCCC2)n1
",3.79976,0.842984883656,2.2067189688310265
"Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3ccc4c(c3)OCO4)n2)n1
",1.20454,0.721631263928,2.4204129292780467
"C[NH2+]C[C@H]1C[C@H]1c1cccs1
",1.0448,0.703905858372,4.672137938985993
"O=C(CC[NH2+][C@H](c1ccccc1)C1CCC1)N1CCOCC1
",1.3401,0.871370302089,3.420461524259961
"O=C([O-])c1cccn1C[C@@H]1CN2CCC[C@@H]2CO1
",-0.2852,0.764356481678,3.874544559745768
"Cc1cnc(NCc2sccc2C)nc1
",2.76704,0.857309989976,2.3778150508253835
"O=C(CCn1ncc(=O)c2ccccc21)N1CCc2sccc2[C@H]1c1cccs1
",4.0839,0.480306183897,3.0339250965129816
"CC[NH2+][C@@H](C)c1ccnc(Oc2ccc(C)c(C)c2)c1
",3.13504,0.894903184997,3.4685738113657414
"COc1ccc2c(c1)CN(C(=O)c1ccc(NC(C)=O)cc1)CC2
",2.8521,0.937411888212,1.8433115370216928
"C[C@@H]1CCC[NH+](CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1
",-0.0348,0.726740697124,5.433608008555825
"C=CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(Cl)s1
",1.7166,0.767896172927,4.298484974663099
"COc1ccc(CCn2c(C)cc3c(c2=O)[C@@H](c2cccs2)C(C#N)=C(N)O3)cc1
",3.6877,0.662485729893,3.034577284653025
"CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCSC(C)(C)C1
",2.7399,0.738681160354,3.150858501117849
"O=C(CC/C=C/c1ccccc1)N[C@@H]1CCN(c2ccccc2F)C1=O
",3.5408,0.844054987617,2.6810285603830195
"CCCn1nc(-c2ccc(C)s2)ccc1=O
",2.69022,0.814558109806,2.2178346291944866
"C[C@@H](CNC(=O)N(C)[C@H](C)c1ccc(F)cc1)N1CCOCC1
",2.2488,0.905904947826,2.965421846816444
"O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.7105,0.446158302104,2.2226665339980727
"O=C(NC1CCCC1)c1ccc(NC(=O)c2cccc3ccoc23)cc1
",4.3575,0.7048886642960001,2.0414622829859272
"CC(=O)Nc1ccc(F)c(NC(=O)NC[C@@H](C)Cn2cccn2)c1
",2.4384,0.7583275001719999,2.6948940838646003
"Cc1[nH]c(C(=O)NC2CCCCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
",4.03894,0.758770228229,2.359824876697717
"CN(CCOCC1CC1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3
",3.5453,0.805745921842,2.4348568842575773
"COc1cccc(/C(C)=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1
",2.7641,0.512119476691,2.287206627118687
"COc1ccc(OC)c2c1CN(Cc1c(Cl)ccc3cccnc13)C[C@@H]2O
",3.9546,0.7123528825759999,2.927032029760376
"O=C(N[C@@H]1CCCC[C@@H]1OC1CCCC1)[C@@H]1CC12CCOCC2
",3.1897,0.8521635501010001,4.126382243650462
"C[C@H]1CCC[C@@H](CNc2ccc(C(=O)NCCCO)cc2)C1
",3.037,0.670991092063,2.728693446139257
"CN1CCO[C@H](CN2CCC[C@@H](C[NH2+]C(C)(C)C)C2)C1
",0.3909,0.828219957473,4.106298246981299
"Cc1cc([C@@H](C)NC(=O)Cc2ccc(F)cc2F)c(C)s1
",4.06304,0.873010820143,2.6117588371005174
"Cc1ccc2[nH]c([C@H]3CCCN(C(=O)c4ccnn4C(C)C)C3)c(-c3ccncc3)c2c1
",5.33552,0.462107407678,3.1380691611413827
"COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O
",3.2517,0.5964745576470001,2.706332981879332
"CC[C@@H](C)[NH2+]Cc1cnc(-c2ccsc2)s1
",2.7335,0.867684598951,4.1532411783747145
"Cc1cccc(C(=O)Nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1
",3.37922,0.470510913326,2.326179734011776
"O=C(Nc1cccc(Cl)c1)Nc1nc(C(=O)N2CCCC2)cs1
",3.6765,0.862267868081,2.0023859268199864
"O=C(NCCC1=CCCCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
",2.9872,0.709416219053,3.5220438118813413
"O=C(Cc1n[nH]c(=O)c2ccccc12)N1C[C@H]2CCC[C@@](O)(c3ccccc3F)[C@@H]2C1
",2.7510000000000003,0.677346980024,3.5925864227963444
"Cc1nn(C)cc1S(=O)(=O)Nc1cc(C(C)(C)C)on1
",1.81482,0.939474151833,2.671083574781859
"CC(C)(C)c1nc(COc2ccc(-n3cnnn3)cc2)no1
",1.9218,0.7306943649169999,2.4710464341098355
"Cc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4ccccc4)CC3)ccc2=O)cc1C
",2.75034,0.622820500117,2.2223961861198798
"CCC[NH2+][C@@H](CC)c1nnc(-c2sccc2CC)o1
",2.785,0.8430946139509999,4.300085347777209
"Cc1cc(=O)oc2c3c(ccc12)OC[NH+](CCC(C)C)C3
",1.88232,0.882656908153,4.1287000159929885
"COC(=O)Nc1ccc(CNS(=O)(=O)c2cc(C)cc(F)c2)cc1
",2.7909200000000003,0.861231683809,2.0376013354585503
"COc1ccc(CNC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
",2.9695,0.668539072729,3.3527984908373214
"COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C(C)C)cc2)cc1
",3.8581,0.845371564692,2.201757129607479
"COCC[NH+]1CCC[C@@H](NC(=O)N(C2CC2)[C@H](C)C2CC2)C1
",0.6526,0.7384128564419999,4.8008172669952085
"CCn1cc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)N(C)S(=O)(=O)N2)c(C)n1
",2.73652,0.751282010561,3.640921792088268
"CCc1cccc(C)c1NC(=O)[C@H](C)[NH+]1CCCN(CC(F)(F)F)CC1
",2.03732,0.833965603363,4.118329341610711
"Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)OCC(F)(F)F)C2)s1
",2.56272,0.761782826491,2.886285523793937
"O=C1N=C([O-])/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(F)cc1
",4.4762,0.469091513427,2.647891412725606
"COC/C(=C/C(=O)OC)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]21C
",4.4902,0.493448563807,4.237209917016664
"Cn1nc([C@@H]2CCCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2)n(-c2ccccc2)c1=O
",3.1524,0.450376304601,2.8776768010469542
"Cc1ccc(-n2nnnc2SCC(=O)N[C@H](C)c2cccc3ccccc23)c(C)c1
",4.40184,0.450757565687,2.6312577834428783
"CCCC(=O)N1CCCC[C@H]1C(=O)N1CC[C@@H](CSc2ccccc2)C1
",3.8084,0.6893827610169999,3.0005653806139634
"O=C(NCCCn1ncc2ccccc21)c1cc(-c2ccc(O)cc2)n[nH]1
",2.9521,0.455860952216,2.303960236424196
"Fc1ccc(-c2c(Cl)nc(-c3ccncn3)nc2Cl)cc1
",4.0465,0.6440699118909999,2.3600051588937063
"CCC[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O)[NH+](C)C
",0.607,0.782904322656,3.6519157353240166
"Cc1ccc(C)c(S(=O)(=O)CCN2CCN(c3cnccn3)CC2)c1
",1.68934,0.814869221846,2.30363541819181
"Cn1ncc(C(=O)[O-])c1C(=O)NCC1CC[NH+](Cc2ccccc2)CC1
",-0.9915,0.7301890722229999,3.721581672415844
"CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
",3.6119,0.569894254571,3.9464395768791976
"CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21
",3.4635,0.651498417332,2.8660433719006058
"O=C(c1scnc1C1CC1)N1CCO[C@@H](c2ccsc2)C1
",3.2957,0.856237706421,3.350507851502853
"N#Cc1ccccc1CSc1nnc(NC(=O)/C=C/c2ccccc2)s1
",4.35398,0.375290036199,2.2556222020142678
"Cc1c(C[NH+]2CCC[C@H](c3ncc[nH]3)C2)cc(C#N)n1C
",0.8908,0.8925440986929999,4.904844588505548
"CC1=C([C@@H]2C=C(c3ccsc3)N=N2)[C@H](N)C(=O)N=N1
",2.5171,0.894813524744,4.638121962879946
"Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1c1ccc(C(N)=O)s1
",3.78772,0.7221204965219999,2.885959302487649
"Cc1csc([C@@H](C)NC(=O)Cc2cn3ccsc3n2)n1
",2.58062,0.803770624344,3.10764639667517
"COc1cccc(CC(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1
",3.7746,0.710064571208,1.8884723900227964
"C#CCN(CC)C1CCC([NH3+])CC1
",0.4946,0.644147411901,3.8137551346242113
"COc1ccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1ccc(C)cc1
",0.80392,0.739540504886,3.6987930432717215
"Cc1c(NCc2ccccc2C#N)cccc1[N+](=O)[O-]
",3.387,0.666556502992,2.064366619567263
"CCC[NH+](C)C[C@@H]1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1
",2.4187,0.816685376945,4.3609975948640605
"Clc1cccc(O[C@@H]2CCN(Cc3cnc(N4CCOCC4)nc3)C2)c1
",2.6199,0.799035541067,2.7760130798635387
"CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(N)=O)cc1
",2.0088,0.8338063426890001,2.0068859268199883
"CC[C@@H]([NH2+]Cc1ccc(-c2ccc(F)cc2)s1)c1noc(C)n1
",3.46032,0.7358004880310001,3.774923962774312
"COc1ccc(C(=O)OCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
",2.0564,0.332084243135,2.0388398079918666
"Cc1cc(C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)[nH]n1
",0.93122,0.750677913416,2.8626978026332264
"C[NH+](C)CCn1c([S-])nc2ccccc2c1=O
",-0.5532,0.609582183614,3.8855850761122426
"Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C
",4.77794,0.419884272417,2.5179347953981197
"Cc1ccc(C(=O)NC2CCC(C)CC2)cc1F
",3.44262,0.836365066392,1.8040108106072985
"Cc1cccc(Oc2ccc(NC(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)cc2)c1
",4.72462,0.489076468459,2.0410247061953104
"NC1=C(Cl)[C@H](C(=O)[O-])N=[NH+]1
",-2.9821,0.447847827612,5.8880925559380675
"C[C@H]1C[C@@H]([NH2+]CC(=O)N(C)C)CS1
",-0.468,0.699371587387,5.094444564236051
"C[C@H]1CC(C(=O)N[C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)C[C@H](C)O1
",4.4208,0.8186885618340001,3.334140182227877
"Cc1c(-c2ccnc3cc(C(=O)N[C@H]4CCOc5ccccc54)nn23)cnn1C
",2.69182,0.58064534096,3.1241081023306947
"O=C(CCn1cnc2sccc2c1=O)N1CCCSCC1
",1.8136,0.870367264322,2.541907680961806
"C[C@H](O)CN(C)C(=O)N[C@@H](C)c1ccc(NC(=O)C2CC2)cc1
",2.1183,0.753873944139,2.785587316729595
"Cc1ccc(N2C(=O)/C(=C\c3cccc(O)c3)SC2=S)cc1C
",4.41484,0.620791708219,2.196801071050757
"C#CCOc1cccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)c1
",2.85529,0.551071603125,2.6674929647248065
"CCNC(=S)Nc1ccc(N2CCOCC2)c2nonc12
",1.3657,0.832421550527,2.5223142383388524
"Cc1nc(-c2cccc(F)c2)sc1C(=O)N[C@H](C)C(=O)[O-]
",1.12582,0.929427808375,2.9771005375053736
"O=C(Oc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)c1ccco1
",3.7966,0.602693647814,2.6138501811712977
"Cc1ccc([C@H]2C[C@H]2C(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)s1
",4.07342,0.8017954800470001,3.4783260928408395
"CC(C)CN1CCO[C@@H](CNC(=O)CN2CC[S@@](=O)C(C)(C)C2)C1
",0.3023,0.756401042562,3.804842653182279
"C[C@H]1CC(C(=O)NCc2ccc(C(F)(F)F)cc2)C[C@H](C)O1
",3.5252,0.9050950075,2.928405863721673
"CCCc1cc(NC[C@@H]2CCC[NH2+]C2)nc(-c2ccncc2)n1
",1.8764,0.859854382561,3.7754478212687577
"CCc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
",4.8269199999999985,0.523009100013,3.0437311284025337
"O=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1ccc(Br)o1
",2.7193,0.8643042854649999,2.204974610010085
"C[C@H](C[C@H]1CCCCC[NH2+]1)NCc1cccnc1
",1.4558,0.8363694194660001,4.070985058796788
"CC[NH+]1CCN(CCC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CC1
",0.3361,0.850893015403,3.752321614788309
"CN(CC1CC[NH2+]CC1)S(=O)(=O)c1c[nH]c2ncccc12
",0.1568,0.8653751900409999,3.5802782358167846
"CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
",1.6413,0.8927801954469999,1.8849341896340448
"CC[C@H](CCO)C[NH2+][C@@H](C)c1sccc1C
",2.0895200000000003,0.757713014888,4.425638744121011
"COCCSc1ccc(N)cn1
",1.4023,0.573315065581,2.3501623758874772
"Cc1nc(CCNC(=O)N[C@@H](C)c2ccc(Cl)s2)sc1C
",4.07774,0.827252325265,2.9246872749059047
"CN(C)C(=O)c1ccccc1NCC(=O)NC(=O)NC1CC1
",0.7885,0.76218348585,2.0482664341098338
"COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1NC(C)=O
",2.7326,0.8583734473029999,1.9112017980728575
"COc1ccccc1[C@@H]1CCCN1C(=O)CCCCNC(N)=O
",2.1973,0.757813039018,2.4967095894553233
"C[C@H]1CN(C(=O)NCc2ccsc2)C[C@H](C)O1
",2.0669,0.881380987093,3.035380626837012
"CC[C@@H]([NH2+][C@H](C)c1cccc(NC(C)=O)c1)c1ccc(C)c(F)c1
",3.86822,0.803512588404,3.635925869965496
"C[C@@H](NC(=O)CCCC(=O)N(C)C)c1nc2ccccc2[nH]1
",1.9986,0.8607933747159999,2.5978867055336057
"COc1cccc(C[NH+](C)CC2CCC(C[NH3+])CC2)c1
",0.7582,0.8056489200470001,4.147259352140757
"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
",4.1628,0.526557081358,2.4301273695557164
"C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
",2.2959,0.892180038736,2.7133289204893547
"CCC[NH2+][C@H](C)c1cc(F)ccc1N1CCSCC1
",2.4133,0.895270891524,3.823505860597722
"COC(=O)Nc1ccc2c(c1)CCC(=O)N2
",1.7496,0.762873362647,2.0535269368867937
"CON(C)C(=O)CN1CCC[C@@H](C[NH+]2CCCCCC2)C1
",0.1771,0.754462718793,4.183398229813067
"Cc1ccccc1C(=O)Nc1ccc(N2CCC(n3c(C)nc4cccnc43)CC2)c(C(=O)[O-])c1
",3.50544,0.4699849212560001,2.6762282166354807
"Cc1ccc(C)n1-c1nnc(N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)s1
",2.00054,0.6782515464290001,3.0719930187769133
"CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2ncnc3[nH]cnc23)C1
",1.1206,0.891136100151,3.633873160225949
"COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)c(OC)c1
",2.8162,0.548583455786,3.2656296484801306
"CCCNC(=O)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1
",3.8796,0.623499227476,1.9421266501438623
"CCCO[C@H]1CCCN([C@@H]2CC[C@H]([NH3+])C2)C1
",1.0404,0.790054206298,4.104231205815813
"C[NH+]1CCO[C@H]([C@H](N)Cc2ccnc(N)c2)C1
",-1.5529,0.629919707414,4.862881377525428
"COc1ccccc1CN1C(=O)c2cc3ccsc3n2C[C@]1(C)C(=O)NCc1ccc(F)cc1
",4.5816,0.422675903989,3.1151116018832146
"CCc1n[nH]c(-c2ccccc2NC(=O)c2cc(C)n(C3CC3)c2C)n1
",4.03964,0.7033492227279999,2.4857980879884227
"C[C@@H](CNC(=O)N1CC(C)(C)C1(C)C)c1nc(-c2ccccc2)no1
",3.6701,0.89524601718,3.2955001264939945
"CC1(C)CC(N(Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)[NH2+]1
",3.4732,0.6893562237540001,3.3045536707472403
"Cc1nnc(Cn2ccc(C(=O)C(C)C)c2)o1
",2.06652,0.761630134034,2.7947556162104408
"C=CCO[C@@H](C)C(=O)N(Cc1ccco1)c1ccc(F)cc1F
",3.6821,0.710710371076,2.9939635169701155
"Cc1c(C=O)c(Cl)n2c(nc3ccccc32)c1C#N
",3.1335,0.496909792583,2.6352045313329353
"CC(/C=C/c1ccccc1)=N\NC(=O)Nc1ccccc1
",3.8974,0.625760700257,2.0003846040387265
"C[C@@H]1CCC[C@H](NC(=O)c2nc[nH]n2)C1
",1.1132,0.774477960106,3.724305661117009
"CC(C)CCOc1ccc(NC(=O)c2nccnc2N)cc1
",2.736,0.8513680998090001,2.0147831586755918
"C[NH2+][C@@H]1CC[C@@H](n2ccnc2-c2cccs2)C1
",1.8984,0.8896690532439999,4.248355396067781
"NC(=O)c1cccc(CC[NH2+]C2C3CC4CC(C3)CC2C4)c1
",1.7161,0.8609121162100001,4.336928940113552
"COc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1OC
",5.17234,0.403541786217,2.2766463609450547
"O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccc(Cl)cc1)N2
",4.5334,0.439210018305,4.064081724478761
"O=C(NCc1cccc(OCC(F)F)n1)N1CCc2ccccc21
",2.9978,0.905643202482,2.4475672521505523
"CN(C)[C@H](C(=O)NCC1(C)COC1)c1cccc(F)c1
",1.5811,0.898138448591,2.924682968874899
"Cc1cc(Cl)nc(N[C@@H]2CCCC[C@H]2[NH3+])n1
",1.40342,0.7778144424850001,3.914057904960172
"CC(=O)N[C@H]1CCCN(C(=O)c2ccccc2OCc2ccccc2Cl)C1
",3.6597,0.82986938126,2.4256933684217152
"CC(=O)c1c[nH]c(C(=O)N(C)CCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.4101,0.8092519586920001,3.389913896948068
"CC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2
",4.45852,0.582912823835,3.0051755291194557
"CCOC[C@@H](C)N[C@@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.6827,0.842190439015,4.532748164032518
"CC(=O)N1CCc2cc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21
",3.1556,0.6638218278679999,2.274824480323799
"CC[C@@H]1CN(C(=O)N[C@@H](C)c2ccc(Cl)s2)C[C@@H](C)O1
",3.6714,0.899107633055,3.510704594572812
"C[C@@H]1CN(C(=O)CSc2nc3ccccc3o2)C(C)(C)CO1
",2.9458,0.8064489034800001,3.1498475199175298
"Cc1ccc(N2C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)cc1C
",3.85664,0.616200350271,2.557394105522452
"Cc1noc(C)c1N(C)C(=O)c1ncccc1C(F)(F)F
",2.98184,0.846536770827,2.6902169720805205
"Cc1nc(-c2ccccc2Cl)sc1C(=O)N1CCC[C@@H]1C(N)=O
",2.8618200000000003,0.918241868092,2.632180824662422
"O=C(NCc1cn2ccsc2n1)Nc1ccc(C(F)(F)F)cc1
",3.7363,0.741166028867,2.323953264098094
"O=C(Cc1ccc2c(c1)CCCC2)NNC(=O)[C@@H]1CCS(=O)(=O)C1
",0.69,0.7985243173000001,2.8320234314704624
"C=CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",3.28452,0.453855977113,2.18479471802878
"CN(C(=O)CCNC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
",2.3066,0.618620753641,1.9661685988140043
"CC1(C)CCC[C@@H]1Nc1cccc(Cl)c1C(N)=S
",3.9648,0.795799062813,3.0904173980101746
"CC(=O)Nc1ccc(C)c(NC(=O)[C@H](C[NH3+])CC(C)C)c1
",1.7961200000000002,0.751726094523,2.9850950429998804
"O=C(NC[C@@H]1CC=CCC1)N(CCC(F)(F)F)C1CCC1
",3.8592,0.744092389561,3.2066427125716883
"CC[C@H]([NH2+][C@H](CCO)C1CC1)c1ccccc1Br
",2.6246,0.7951029554090001,4.169785778680678
"Cc1cnc(C(C)(C)NC(=O)C2=NN(C)C(=O)CC2)s1
",1.4110200000000002,0.925144525364,3.0949722056478475
"C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)COc1ccc(C#N)cc1
",1.69108,0.772664382853,2.480403582511576
"CCOc1cc([C@H]2c3sc([S-])nc3SC[C@@H]2C=O)ccc1O
",3.2059,0.663327837028,4.343936657766339
"CCC[NH2+][C@@H](Cc1nc2ccccc2s1)c1cnn(C)c1
",2.287,0.760526143345,3.792172920859725
"O=C(NC(=S)Nc1ccccn1)c1cc2ccccc2o1
",2.9546,0.705162847613,2.0768562307726484
"CC(C)c1nsc(N(C)CC(C)(C)O)n1
",1.8686,0.861493509312,3.071731935371964
"CNS(=O)(=O)c1ccc([C@H](C)[NH2+]C[C@@H]2C[C@@]23CCc2ccccc23)cc1
",2.1232,0.8201318105040001,4.526175292658327
"NC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)F)c2)c1
",2.1461,0.713625752908,2.291268379033786
"CCCC[C@H](C(=O)OC)C(=O)c1cnn(C)c1
",1.5822,0.432502576245,2.9058208233284777
"Cc1cc(C)c(C#N)c(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)n1
",2.40732,0.856662626638,4.123809688472023
"[NH3+]C[C@@H](c1ccccc1)[NH+]1CCCCCC1
",0.4285,0.756049517066,4.514380187838885
"Cc1nccn1C[C@@H](C)C(=O)N1CCC[C@H](n2nc(-c3cccs3)ccc2=O)C1
",2.9765200000000003,0.640642946248,3.4961177060913613
"COC(=O)c1ccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1
",4.2712,0.5707710377499999,2.1282214721288817
"COc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
",3.894,0.7400753081329999,1.8288376260336463
"Cc1cc(N)c(C)c(S(=O)(=O)N[C@H](C)Cn2ccnc2)c1
",1.44914,0.826298563776,2.9755215901369514
"Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccsc3)CC2)cc1
",3.22512,0.912916004607,1.9477190916154363
"CC[NH+](CC)CC[C@@H](O)Cc1cccc(Cl)c1
",1.5582,0.767496303475,3.820278654396576
"CC[C@@H]1CC[C@@H]([NH2+][C@@H]2CCCCC2(C)C)C1
",3.0973,0.748966099559,4.661486924879356
"Cc1csc(NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)n1
",1.29102,0.686510515206,3.2033010277794327
"C1=CC[C@H](C[NH+]2CC[C@@H](C[NH+]3CCCC3)C2)CC1
",-0.0738,0.6658995697469999,6.237988234497298
"CN(c1cccc(F)c1)[C@@]1(C[NH3+])CCCC1(C)C
",2.4527,0.8782736392880001,3.8951982457338787
"C[C@@H](Nc1nc2ccccn2c1[N+](=O)[O-])C(=O)NCc1ccccc1
",2.3593,0.530585668334,2.750427979902069
"C[C@H]1C[C@H](C)C[NH+](CCN2C(=O)CNC2=O)C1
",-0.901,0.658602293613,4.864405013089058
"COC(=O)N(C)CCCC(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1
",2.76318,0.7914714278910001,3.359627478975296
"C[C@H]1CC(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1
",2.3265,0.476941963129,3.2105978378894733
"Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12
",4.75028,0.24358808117,2.6931343704816357
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(C(=O)N2CCCCC2)c1
",1.7758,0.835826159824,2.728962118791296
"Cc1ccc(-c2ccc(=O)n(C/C(N)=N/O)n2)cc1
",0.96512,0.376357328216,2.2242689725520943
"COc1ccncc1NC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1
",2.52832,0.907090420618,2.6047878932281776
"COc1cccc(N2C[C@H](C(=O)NNC(=O)c3cc4c(s3)CC[C@@H](C)C4)CC2=O)c1
",2.6956,0.73152661609,3.162140385426955
"CC(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2sc3ccccc3c2Cl)cc1
",5.0587800000000005,0.458720687343,2.3166842614331635
"COc1cc(CNC(=O)c2ccn(-c3ccc(F)cc3)n2)cc(Br)c1OC
",3.7211,0.624415568447,2.168481224995915
"O=C1[C@H](N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)CCN1c1ccccc1
",-0.4326,0.796646241286,3.50276827163502
"COc1ccccc1[C@@H](C)NC(=O)[C@H](C)Sc1cccc2cccnc12
",4.6014,0.619206512191,2.8278811643977466
"Cc1ccc(CCCC(=O)NCCn2cnnc2C)s1
",2.09554,0.853341278111,2.6247457549056072
"O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
",4.0323,0.584499627472,2.629420300948647
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)C2
",3.4718,0.752212836692,4.0908252699593755
"CC(=O)NNC(=O)COc1ccc(F)cc1
",0.3718,0.747840989026,1.713025048774904
"COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)cc2O)cc1
",2.0571,0.511099085769,2.189344193923123
"COc1ncccc1N(C)C(=O)c1cnc([C@@H]2CCCO2)s1
",2.6748,0.8632037533820001,3.3293231314028184
"CC(C)[C@@H](CNC(=O)Nc1cccc(-c2nnnn2C2CC2)c1)[NH+]1CCCCCC1
",2.28,0.65215993702,3.8989923093820575
"CCc1nn(C)cc1C(=O)NC[C@@H]1CCCS1
",1.6079,0.894245710568,3.4618225373752995
"COCCCNC(=O)Nc1ccc(N(C)C)cc1C(F)(F)F
",2.9294,0.78579173298,2.158503018203705
"CCCn1cc[nH+]c1C[C@@H](O)[C@@H]1CCc2ccccc2C1
",2.4207,0.900126919315,4.125165357736317
"O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1
",5.3722,0.556433118667,3.271080311184811
"C[C@H](CS(C)(=O)=O)N(C)S(=O)(=O)c1cccc(Cl)c1C#N
",1.26528,0.80556917666,3.131521050325887
"CCNC(=O)NC(=O)[C@@H](C)Oc1ccccc1[C@@H](C)[NH2+]C
",0.5538,0.730231467853,3.5595256816229557
"CCNS(=O)(=O)c1cc(C(N)=O)sc1C
",0.45362,0.827428169458,2.4331047164370543
"Cc1cc(NC(=O)C(=O)N[C@@H](CO)CC(C)C)c2ncccc2c1
",2.0049200000000003,0.735537541059,2.804661049734552
"Cc1cc([C@H]2CCCN2C(=O)c2cc3c(s2)CCC3)on1
",3.51052,0.833135878074,2.9770997808849464
"C[C@@H](C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C
",0.8054,0.7767369945720001,3.0510918823547315
"Cc1cc(C)n(C[C@H]2CCCN2c2ccc(C#N)cn2)n1
",2.43562,0.866558984625,2.9825374605822983
"COc1ccc(CC(=O)Nn2cnc3ccccc32)cc1
",2.3577,0.799096766071,1.985703141239231
"COCCCNC(=O)/C(C#N)=C/c1ccc(C#N)cc1
",1.61796,0.486934121767,2.2266188173694594
"Cc1cn2c(/C=C/c3nccc(-c4cnn(C)c4)n3)c(C)nc2s1
",3.37354,0.564284008441,3.1397425029866737
"CC1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)CC1
",3.3843,0.825044236595,2.21379848931055
"O=C(Nc1cc2c(cc1Cl)OCCO2)c1cccc2ncccc12
",3.9117,0.7424794659460001,2.0295829138801285
"O=C(/C=C/c1nc2ccccc2s1)O[C@@H]1CCC[C@H]1n1cccn1
",3.843,0.51829989193,3.4328663506116097
"CC[C@@H](C)C[C@@H](C)NC(=O)N1CCC(NC(=O)c2ccccc2)CC1
",3.4151,0.81294638464,2.7622826438104617
"COc1ccc(C(=O)CSc2nc(C)c(C)cc2C#N)cc1
",3.55372,0.6088910102189999,2.177891326921941
"Cc1ccc(N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)C(C)C)c(C)c1
",0.93816,0.8919531132449999,3.969048783277129
"CC(C)NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21
",1.781,0.9019988818,3.073036283150872
"Cc1cc(F)cc(NC(=O)[C@H](C)CCC[C@H](C)[NH3+])c1
",2.50942,0.816140018509,3.4684530337698414
"CCS(=O)(=O)CCn1ccc(N[C@@H](C)c2cccc(Cl)c2)n1
",3.1443,0.828439389321,2.8789727080556737
"Cc1cccnc1NC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1
",3.03622,0.8423281450869999,2.4915319913372613
"COc1ccc(N/C=C2\C(=O)N(CCN3CCOCC3)C(=O)C(C#N)=C2C)cc1Cl
",2.18548,0.547241633919,2.5909053514195097
"Cc1cc(C)c(NC(=O)[C@@H](C)[NH+](C)Cc2cc(C)on2)c(C)c1
",1.95018,0.891224317084,3.929896001593119
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(OCC(F)(F)F)cc1
",1.538,0.8945639771780001,3.759724774181941
"Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC[NH+]3CCCC[C@@H]3C)CC2)c(C)c1C
",2.14586,0.597275503026,4.170546868943438
"CC[C@@H](C)NC(=O)CCc1nc(-c2ccc(C)cc2)no1
",2.89232,0.879495170189,2.380472897348921
"CCCCC(=O)NC1CCN(C(=O)C2CCCCC2)CC1
",2.8641,0.8409704142319999,1.948975158893708
"COCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
",0.203,0.7503276737369999,3.3116413469679458
"Cc1cc(C)n2c(C[NH+]3CCC(OC[C@H]4CCCO4)CC3)cnc2n1
",1.08904,0.8930705230920001,4.339991820267762
"O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN1C(=O)NC2(CCCCC2)C1=O
",2.7015,0.350125452513,3.1130201681869147
"O=C(c1ccc(-c2ncon2)cc1)N1CCOC[C@@H]1C1CC1
",1.9876,0.871193378023,3.0365596011830385
"CC(C)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)c(C#N)c1
",3.17988,0.800197633672,2.949486799937148
"Nc1cccc(Cl)c1-c1nnc2ccncn12
",2.0269,0.669485463056,2.516945074776192
"Cc1ccccc1CS[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O
",4.2709199999999985,0.8386324498450001,3.1819140988445582
"Fc1ccc(C[NH2+]Cc2cc(Br)c3c(c2)OCO3)cc1
",2.5805,0.927117717297,3.1681171216513846
"CC(C)[C@@H](CO)NC(=O)c1ccc2ncccc2c1
",1.9815,0.8858200196580001,2.422025744487417
"CCCN1C(=O)CCc2cc(NC(=O)NCc3ccccc3Cl)ccc21
",4.3509,0.7858120946699999,2.0913280341622045
"CC[C@@H](C)NC(=O)Nc1ccccc1Br
",3.3691,0.852416087572,2.190317615614457
"CN(Cc1nc(C(F)(F)F)cs1)Cc1cccc(Br)c1O
",4.262,0.825040688314,2.619225806666988
"CC(C)(CNC(=O)CC[C@H]([NH3+])c1ccccc1)S(C)(=O)=O
",0.6892,0.789313107783,3.4905340539888914
"Cc1ccc([S@](=O)C[C@H]2CC[NH2+]C2)c(C)c1
",0.99434,0.848944952554,4.625762520344788
"Cn1c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
",-0.51532,0.8208689026479999,3.140678782620478
"Cc1cc(F)ccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
",4.03822,0.587018687449,2.149153810410116
"CCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
",2.802,0.8144975600229999,2.3925517911522505
"CCOc1ccc(C(C)=O)cc1Cn1ccs/c1=N\C(=O)c1ccc[n+]([O-])c1
",2.5737,0.362492303137,2.8321277004562346
"Cn1c(N[C@@H](Cc2ccccc2)C(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
",-1.2666,0.628885499526,3.225737584687975
"Cc1cccc(-n2c([S-])nnc2-c2ccccc2O)c1C
",3.1625400000000004,0.727684350738,2.7443176751909686
"COc1cccc([C@@H](NC(=O)N2CCC[C@@H](C)C2)c2nccn2C)c1
",2.9596,0.920378050868,2.9730269279769974
"Nc1cccc2oc(NCc3nccs3)nc12
",2.4786,0.693542525931,2.757078581840556
"COC(=O)CCNC(=O)c1cc(C)n(-c2ccccc2C)c1C
",2.69546,0.8594920332930001,1.974625487259546
"Cc1ccc2c(c1)C(=O)C[C@H](C(=O)[O-])C2
",0.49002,0.6805991068260001,3.1693284974155835
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1cc(=O)n2cc(C)ccc2n1
",3.01032,0.619168722494,3.1518134837480467
"Cc1ccc(COc2ccc([C@@H]3CC(=O)Nc4c3cnn4-c3ccc4nnc(C)n4n3)cc2)cc1
",3.97994,0.40687565515,3.2656166812199983
"COCc1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)ncn1
",2.1957,0.8703491890620001,3.598881221816443
"Cc1cc(C)c([C@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)cc1C
",2.07916,0.896872003605,4.158242347615277
"CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O
",5.6372,0.5341650407899999,2.194023520994022
"CCc1oc2ccccc2c1CN(C)C(=O)c1n[nH]c(=O)c2ccccc12
",3.5039,0.589621267709,2.4141415462536067
"COc1ccc(C[S@](=O)Cc2ccc(F)cc2F)cc1F
",3.5614,0.822978784483,2.7118527921472837
"Cc1noc(C)c1[C@H](C)NS(=O)(=O)[C@H](C)C#N
",1.18392,0.88417073935,3.6780928645992494
"N#Cc1ccccc1N1CCN(C(=O)c2cccnc2)CC1
",1.91568,0.8532014116500001,1.9573856168021424
"O=C(CSc1nncs1)c1ccc2c(c1)Cc1ccccc1-2
",4.0843,0.403284673688,2.3547709311512537
"Cc1ccccc1Cn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
",1.4776200000000002,0.441850599506,3.4271546222298865
"CC[NH+](CC)C[C@@H](C)NC(=O)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",-0.2996,0.6411136874319999,5.569320992798339
"CC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1
",3.6731,0.822877934544,2.6420263835291458
"c1ccc2c(c1)OC[C@@H]2NC[C@@H]1CSc2ccccc21
",3.5992,0.906376481489,3.2680783019263537
"CN(Cc1ccc(Cl)cc1)C(=O)NC1CC1
",2.6438,0.859866329178,1.764359664159521
"CC[C@@H](C)OC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
",-0.3985,0.662631122882,4.04941179232545
"NS(=O)(=O)c1ccc(C(=O)OCc2ncc(-c3ccccc3)o2)o1
",1.939,0.702189131286,2.3789805415465786
"CC(C)[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1
",3.3534,0.919851619816,2.752608043016324
"COc1ccc2c(c1)C(=O)N(c1ccccc1C(=O)[O-])C2=O
",0.8593,0.7961865545360001,2.307021465635684
"Cc1cc[nH+]c(N[C@H](c2ccccn2)c2c(C)[nH]c3ccccc23)c1
",4.19534,0.5662873767000001,3.675122273376295
"COCCNC(=O)Cn1ccc2c(Cl)cccc21
",2.0573,0.8459236195759999,2.023335787982864
"FC(F)(F)COc1ccccc1CSc1nnnn1C1CC1
",3.2414,0.749094056812,2.3928032579311735
"O=C(Nc1nc(C(=O)Nc2cccc3ncccc23)co1)c1ccccc1
",3.7274,0.562790226485,2.1194172958204955
"Nc1cc(Br)ccc1NC(=O)[C@H]1CCCO1
",2.1488,0.8211158446160001,2.543230007806152
"CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(Br)cc2)C1C(=O)N1CCCCC1
",4.643,0.657328490513,3.2146638829583534
"Cc1c([C@@H]([NH3+])c2ccc(Br)cc2)oc2ccc(F)cc12
",3.97412,0.73002097451,3.2093218882888177
"Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1Cl
",4.07254,0.749644855556,1.8764649306868504
"Cc1ccccc1Cc1noc([C@@H]2CCCN(C(=O)C3CC3)C2)n1
",3.08482,0.855959527373,2.723668985277269
"CCC(=O)N1CCCN(C(=O)N[C@H](C)c2cccc(-n3ccnc3)c2)CC1
",2.5872,0.898196204078,2.774837624165972
"CC[C@@H]([NH2+]Cc1ccc([O-])c[nH+]1)c1ccc(C)cc1
",1.09742,0.86774474486,5.001977655469516
"CC(C)C1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1
",1.3395,0.8267470177189999,3.032688937520799
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(Br)c(F)c2)C1
",1.3836,0.8719202504269999,3.9223822192902023
"O=C(NCCc1ccc(Cl)cc1)C1CC1
",2.4087,0.834883141495,1.4813847671555642
"COC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])s1
",1.1384,0.508620707876,3.4398228775817774
"C[C@@H]1OCCN(Cc2ccsc2)[C@@H]1C
",2.3573,0.7450031977380001,3.416671938380901
"CCC[C@H]1CN(C(=O)CCn2c(=O)oc3ccccc32)CCO1
",2.0121,0.84999048845,2.7841624243127736
"CC[NH+]1CCC[C@H]([NH2+][C@@H](C)CCCO)CC1
",-0.8319,0.573300299893,6.060693078725512
"O=S1(=O)C[C@@H](Nc2ccccc2)[C@@H](S(=O)(=O)[O-])C1
",-0.1907,0.799082717371,3.5451892826053246
"CCc1nc(CCNC(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cs1
",2.2557,0.8736248235709999,3.0599840354444945
"CSc1ncccc1C(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
",3.181,0.704475664042,2.3571446600472767
"Cn1c(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)cc2ccccc21
",2.8976,0.738707873127,3.1150694529069813
"CC[NH2+][C@H](C)[C@H](O)c1cccc(C2CC2)c1
",1.5692,0.783276474359,3.927683849016116
"Cc1nc2n(CC(=O)N3CCOCC3)c3ccccc3n2n1
",0.8512200000000001,0.7146022247759999,2.422358934109834
"CCC[NH2+]C[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",2.5301,0.8179430100949999,4.2541326384091835
"c1ccc(SC[C@H]2CC[NH+](Cc3cnn4c3NCCC4)C2)cc1
",1.8958,0.8274560166320001,4.6026046540906895
"COc1ccc(F)cc1NC(=O)N[C@H]1CCCn2nc(C(C)C)nc21
",3.2058,0.876404774798,3.012314746656441
"C[C@H](NC(=O)Nc1ccnn1Cc1ccccn1)c1ccccc1
",3.2091,0.74627965004,2.535966424359927
"Cc1cc(C)c(C)c(OCC[NH2+]CCO)c1
",0.5463600000000001,0.706594207114,3.3966670068168625
"CC[C@H]1CN([C@@H](C)c2nc(-c3ccccc3)no2)CC[NH+]1C[C@@H](C)O
",1.1575,0.832705114933,4.538517179341791
"CC(=O)NCc1ccc(C(=O)NCC2(c3cccs3)CCCC2)o1
",3.219,0.830526549269,2.562498355829483
"CN(CC(F)(F)F)c1cc2c(cc1Cl)C(=O)C(=O)N2
",2.4733,0.8514050378560001,2.80155786660144
"CCC(=O)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(F)cc1
",2.2619,0.822887098846,2.603867603508577
"CCC1(CC)C[NH+](C2(C(=O)[O-])CC2)C1
",-1.0262,0.658366415872,4.721876739538292
"O=c1ccc([N+](=O)[O-])cn1Cc1c(Cl)cccc1Cl
",3.1116,0.6375038419479999,2.1379084109801383
"c1ccc2c3c([nH]c2c1)CC[C@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)C3
",2.9745,0.582220782348,3.613909483459942
"Cc1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1
",4.09874,0.65592741568,2.3358561367294333
"NC(=O)CCCNC(=O)c1ccc(F)cc1I
",1.4256,0.629378243632,2.0502525350178136
"C[C@H](O)CCC(=O)NC[C@](C)(O)CO
",-0.9931,0.470425119667,3.212190784534747
"Cc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1
",3.37132,0.753421200896,2.071812687844228
"Nc1ncn(CC(F)(F)F)n1
",0.4226,0.6713785620180001,2.8649340232998832
"COc1cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC
",3.03994,0.782578271876,2.038247423205174
"O=C1OCCN1c1ccc(NS(=O)(=O)CCc2ccccc2)cc1
",2.6276,0.8695202316060001,2.09680203475925
"O=C(NCCc1ccccc1)Nc1cc2c3c(c1)CCN3C(=O)CC2
",2.8861,0.895199059181,2.1697117208974017
"CCc1ccc(N)cc1S(=O)(=O)NC1C(C)(C)C1(C)C
",2.5441,0.8371565434620001,2.657980953762477
"Cc1csc(N2CCCN(C(=O)c3c(C)oc(C)c3C)CC2)n1
",3.32228,0.830621059509,2.427309244127679
"SCC1(C[NH+]2CCCSCC2)CCCCC1
",1.8885,0.7385204097120001,4.86572486868995
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CC[C@H](SC)C1
",2.1731,0.835039715549,3.0696947792323925
"CN(CCc1cn[nH]c1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O
",2.7944,0.580634846897,3.1359109671614487
"C[C@@H]1C[C@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)C[NH+]1C1CC1
",2.3265,0.681838451588,4.554382973257195
"CCC[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C1=O
",1.2384,0.877636593898,3.0569245269825123
"O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nnc([O-])[nH]c1=O)c1ccccc1
",2.7294,0.610127302936,3.2129064539790457
"CC[C@@H](Cc1ccccc1)N(C)C(=O)NCCOC
",2.2955,0.7690735235439999,2.5297070217007707
"COc1cccc([C@H]2CCCN2C(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1
",2.0239,0.631003425418,3.283422122114433
"CC(C)[C@H]([NH3+])C(=O)N1CCC[C@@H]1C[NH+](Cc1ccccc1)C1CC1
",0.4914,0.765934755392,4.680897728836771
"CC[C@@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1cccc(Cl)c1
",3.5018,0.620717743403,2.7059396096648616
"NC(=O)C1CCN(C(=O)COC(=O)C2CCCC2)CC1
",0.4437,0.773656147963,2.0184517844024263
"COCCCNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
",1.5879,0.590369670857,2.0501753117895305
"C=CCC[C@H](C)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1
",1.3194,0.751977086203,3.714826039159465
"CC[C@H](NC(=O)NC[C@@H](C)c1ccc(F)c(F)c1)c1c(C)nn(C)c1C
",3.86914,0.791189351411,3.2425949630315447
"O=[N+]([O-])c1ccc(F)c2c1[C@H]1C=CC[C@H]1[C@@H](c1ccccc1O)N2
",4.266,0.470928381489,3.6099642851952516
"O=C1C[C@H](C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)CN1c1ccccc1
",4.1858,0.294813386086,2.914091855650069
"C[C@](O)(CNC(=O)Cn1c(C2CC2)nc2ccccc21)CN1CCOCC1
",1.1131,0.7711764005689999,2.9258524093807576
"CC[NH2+][C@H]([C@H]1CC[C@H](C)[C@H](C)C1)[C@@H]1C[NH+]2CCN1CC2
",-0.4067,0.7464518926520001,6.734977320676178
"COc1ccc(N2C[C@H](CNC(=O)C3CC3)CC2=O)cc1
",1.5743,0.902618278897,2.4269795466318413
"O=S(=O)(NCC[C@H]1CCC[NH+](Cc2ccccn2)C1)C1CC1
",0.3484,0.7777077045790001,4.348702237348048
"Cc1sc(NC(=O)c2ccc3c(c2)ncn3C)nc1-c1ccc2c(c1)OCCO2
",4.02872,0.535817482065,2.445349536905841
"Cn1ncc2c1CCC[C@H]2NC(=O)N1CCC[C@@H]1C[NH+]1CCCC1
",0.6502,0.86939358895,4.478856519316143
"C[C@@H]1C[C@H]1C(=O)OCCN(C)S(=O)(=O)N1CCOCC1
",-0.3056,0.651634701877,3.1900759942340464
"COC[C@@H](C)n1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
",3.6694,0.423199572751,3.0815967695778745
"C=C(C)CN(CC)C(=O)c1ccc(COc2ccc(F)cc2)o1
",4.0359,0.6978158884010001,2.2206532345122945
"CC(=O)N/N=C\c1c(Br)c(C)n(-c2cccc(C)c2)c1C
",3.63506,0.650783588635,2.570096252011117
"O=C(NCCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.0293,0.7012795023899999,2.5454714037668715
"Nc1c(-c2ccccc2)c[nH]c1C(=O)[O-]
",0.6274,0.760797580681,2.7548748770456744
"Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12
",4.471,0.523993384866,2.2774638239758844
"Cc1[nH]c2ccccc2c1CCNC(=O)N(C)Cc1nnc(C2CC2)n1C
",2.86632,0.698668847427,2.5676512654817465
"C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(F)cc(F)c21
",3.2956,0.549679132448,2.774524750581054
"Cc1cc(NC(=O)N2CCCN(c3nccs3)CC2)no1
",2.18372,0.923064568031,2.3722355498142638
"C[C@H](NC(=O)N1CCCC1(C)C)c1ccc(-n2cccn2)cc1
",3.5173,0.920879876134,2.8823739681535483
"COc1ccc2c(c1)C(=O)C[C@H]([C@H]1CCCN(C(=O)c3cc(-c4cn(C)nc4C)[nH]n3)C1)O2
",3.01342,0.649961220348,3.620548707415852
"CCN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O
",1.1743,0.8353438532870001,1.9987051150262864
"COc1ccccc1C(=O)NCC(=O)Nc1cccnc1C
",1.76712,0.8879131242730001,1.82301616115698
"N#CC1(NC(=O)C[NH+]2CCC[C@H](C(=O)NCC3CC3)C2)CCCC1
",-0.23992,0.648116454862,4.377692097855252
"CCc1nn(C)cc1CNS(=O)(=O)c1ccccn1
",0.856,0.894577546961,2.5800106271239365
"CC(C)(O)CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
",1.3737,0.647215497152,2.5417195871665896
"CC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1c[nH]cn1
",0.932,0.895844412025,3.4263480353728126
"C[C@@H]1CC[NH+](Cc2c[nH]nc2-c2c(F)cccc2F)[C@@H]1C
",2.1681,0.8957605446600001,4.856061235543376
"C[C@@H](Cn1cccn1)OC(=O)CCc1cc(F)ccc1F
",2.7258,0.765679892152,2.8419652050412285
"CC(C)CC[C@@H]1CCC[C@H]1NC(=O)N1CCC(OC[C@@H]2CCCO2)CC1
",3.9609,0.716336324891,3.5084442466869934
"CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(O)cc2)C(=O)[O-])cc1
",2.2105,0.838894818651,2.4138860778056017
"CC(C)[C@H](NC(=O)CCCN1C(=O)CNC1=O)c1ccccc1
",1.8319,0.7582512979330001,2.652253420816269
"C#CCOc1ccccc1CN1CCO[C@H](c2ccco2)C1
",2.8651,0.788946455113,2.957735777218541
"Cc1cc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)no1
",1.84932,0.910093898987,2.1821233571867573
"COc1ccc(NC(=O)c2nnc(CN(C)[C@@H]3CCc4ccccc43)s2)cc1
",3.9183,0.663492544552,2.781134547205953
"CCc1nn(C)c(N2CCC(OC3CCCC3)CC2)c1[N+](=O)[O-]
",2.8187,0.6113349940389999,2.756713737470875
"CCOc1ccc([C@H](C)NS(=O)(=O)c2cccc(Cl)c2)cc1OC
",3.7868,0.781835434524,2.3375379728114734
"CNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
",2.8429,0.8449189807940001,2.839497632843523
"COc1cccc(NC(=O)[C@@H](C)N2CC[NH+](Cc3ccccc3)CC2)c1
",1.4229,0.8333636283779999,3.3482691757676344
"CC(C)CCCCNC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",1.9751,0.7103302765539999,3.146576896197855
"CCC[C@H]([NH2+]C)c1ccn(Cc2c(F)cccc2Cl)c1
",3.3633,0.8278866862530001,3.7802185915855215
"Cc1ccc(C(=O)CSc2cc(N3C[C@H](C)O[C@@H](C)C3)ncn2)cc1
",3.37362,0.455579682728,3.0892293115089595
"COc1c(Br)cc(/C(N)=N\OC(=O)c2cccnc2SC)cc1Br
",3.8144,0.225717441473,2.6492992375564515
"Cc1cc(C)c(S(=O)(=O)N=C2C=CC(=O)C=C2)c(C)c1
",2.43666,0.7853052578499999,2.6743029748786182
"CN(C)C(=O)c1cc(NCc2ccccc2OC(F)F)ccc1Cl
",4.2553,0.80843639308,2.0730936431508593
"CCn1nc(C)c(NC(=O)CCc2ccc(Br)c(C)c2)c1C
",4.1620599999999985,0.83241756632,2.1458033571867574
"Cc1cnc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)s1
",4.08866,0.733489484528,2.230460817767288
"[NH3+][C@@H](Cc1ccc(F)c(Br)c1)c1ccc(Cl)cn1
",3.1623,0.909523078595,3.3455751122958883
"COc1ccc([C@]2(Cc3ccccc3)NC(N)=NC2=O)cc1OC
",1.5863,0.87944646127,3.0013415310179754
"Cc1cccc(NC(=O)NCc2ccc(F)cc2)c1Cl
",4.10922,0.84493149988,1.7533350261606682
"CC(=O)NCc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1
",3.0548,0.931401239613,1.9866823515013292
"CC[C@@H]1CCCCN1C(=O)c1cc(-c2cnn(C)c2)nc2c(C)c(C)ccc12
",4.65684,0.638488837003,2.905164753848819
"COc1cc(CN2CCN(C3CC3)C(=O)C2)cc([N+](=O)[O-])c1O
",1.1156,0.652992716489,2.3911463663804278
"CC[C@@](C)([C@@H](N)c1ccccc1)[NH+]1CCCCC1
",1.9239,0.841440102414,4.341355262843574
"Cc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(C)c(I)c2)cc1C
",3.44496,0.540388602586,2.54790136591953
"COc1cc(C(=O)N/N=C(\C)c2cccc(N)c2)cc(OC)c1OC
",2.4486,0.476939033541,2.102650567280321
"CC(C)[C@H](CO)NC(=O)c1coc2ccccc12
",2.1795,0.872789833308,2.6394544969112737
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc4c(C)cc(Cl)cc4s3)C2)cc1
",4.30612,0.564434284495,2.713588737386477
"CCc1ccc(-c2noc(CCC(=O)N3CCC[C@H]3c3ccccc3)n2)cc1
",4.5953,0.604002862274,2.5293657750566934
"Cc1ccc([C@@H]2CCC[NH+]2Cc2ccc(S(=O)(=O)N(C)C)o2)cc1C
",2.06674,0.8886677014830001,4.290847889868749
"Cc1cc(CS(=O)(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)no1
",-1.30008,0.731638263033,3.91941207815013
"CC(C)C[NH+](C(C)C)[C@@]1(CN)CSCC(C)(C)C1
",1.7963,0.805675834069,5.241197392428633
"Cc1ccc(NC(=O)N[C@H](c2ccc(Cl)cc2)c2ncon2)s1
",4.00402,0.719869113113,3.2161099767603263
"O=C1COc2cc(NC(=O)N3CC[C@@H]3c3ccccc3)c(Cl)cc2N1
",3.6498,0.838642439338,2.7828831532498484
"Cn1cc[nH+]c1CN1CCN(Cc2cccc(OC3CCCC3)c2)CC1
",2.4784,0.797778137306,3.0394926263267985
"CC(C)(C)CC(=O)N1CCN(C(=O)c2ccn3ccsc23)CC1
",2.7214,0.844028516064,2.712888330666141
"O[C@H](c1ccccc1)c1cscc1Br
",3.5923,0.8608423878370001,2.8749325027653434
"Cc1ccc(C)c([C@H](O)[C@H]2C[NH+](C)CCN2C)c1
",0.16554000000000002,0.8017236251659999,4.5421377373753735
"Cc1ccc(S(=O)(=O)N(CCC(=O)[O-])c2ccccc2C(=O)[O-])cc1
",-0.30618,0.6912030532699999,2.840608249751304
"O=C(NC[C@@H]1CCCO1)c1cc2ccc(O)cc2o/c1=[NH+]\c1ccccc1Cl
",2.0136,0.629291201879,3.5934661711375773
"COC(=O)Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCCC[C@H]2C)s1
",2.6628,0.7668633782109999,3.258242017567828
"O=C(Nc1ccccc1Oc1ccccc1)N1CCOCC1
",3.343,0.927733575111,1.7524355465358692
"Cc1ccc(C)c(NC(=O)[C@H](C)[NH+](C)CCOc2ccc(Cl)cc2)c1
",2.87754,0.789738924801,3.4640699634473453
"O=C(N/N=C/C=C/c1ccccc1)c1ccc(NC(=O)C2CCCCC2)cc1
",4.6344,0.5452669098080001,2.09872574353696
"CC(C)(C#N)N1CCN(C(=O)N[C@H]2CCOC2)CC1
",0.40468,0.802486575936,3.135575526780596
"COCCc1noc(Cn2cnc3ccccc32)n1
",1.6565,0.7016998647930001,2.3015838336344068
"Cc1cscc1[C@H](O)c1cccc(F)c1F
",3.41642,0.835076791291,3.07473196584811
"Cc1ccc(-c2ncc(CN3CC[S@@](=O)C(C)(C)C3)s2)cc1
",3.4614199999999995,0.843173963223,3.3920212171880024
"CCOc1cc(NC(=O)c2ccncc2F)ccc1C
",3.18012,0.917736895871,1.8852839272595696
"CO[C@@H]1CCC[C@H]1OC(=O)c1ccc(CCNC(N)=O)cc1
",1.6217,0.7881416112540001,2.8665386428780018
"Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N=C3[O-])cc2c1
",1.96792,0.8221619469220001,3.197202059127701
"CCS(=O)(=O)N1CCC(NS(=O)(=O)c2cc(C)ccc2F)CC1
",1.22652,0.861866258373,2.252438532279044
"CCOc1ccccc1CN1CCN(S(=O)(=O)c2c(C)noc2C)CC1
",2.19664,0.7681119646439999,2.151517792941005
"CN(C(=O)CSc1nnc(-c2ccccc2F)n1C)[C@H]1CCCc2ccccc21
",4.2493,0.566462661478,2.7924615976305738
"O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC[NH+](C2CC2)C[C@H]1Cc1ccccc1
",2.3626,0.619008118994,3.90734252442056
"CCC[C@H]1CCCN(C(=O)Nc2ncnn2C)C1
",1.8591,0.8972792924040001,3.0416044697619515
"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H]1N[C@@H](CC2=c3ccccc3=[NH+]C2)NO1
",-5.2112,0.306782798353,5.471930844871885
"O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc2cn[nH]c12
",4.3210000000000015,0.507030236007,2.512700803961477
"Cc1cc(SCC(=O)N2CCCc3ccccc32)nc(=O)[nH]1
",2.14982,0.698475642313,2.4760574231208228
"O=C(Nc1ccc(F)cc1F)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1
",5.1209,0.449900669534,2.106442338001706
"CCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1-n1cccc1
",3.69114,0.627464035349,2.4932407160748866
"Cc1ccccc1NCC(=O)Nc1ccccc1Cl
",3.69902,0.867772820517,1.5504207383963118
"O=C(Nc1ccc(F)cc1)N[C@H](c1ccccc1)c1ccccn1
",4.1318,0.72989850833,2.2804969738104752
"Cc1ccc(NC(=O)C[NH+]2C[C@H](C)S[C@@H](C)C2)c(Cl)c1
",1.99562,0.8992883769,4.308156693534746
"O=C(Nc1nc2c(Cl)cccc2s1)c1ccno1
",3.19,0.770591973241,2.354023710015582
"O=C(NOCc1ccccc1)c1ccc([O-])nn1
",0.4118,0.8039070444580001,2.7134592129741635
"C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1sc2ccccc2c1=O
",2.6971,0.640392792417,2.9663150346920317
"C[S@](=O)Cc1cc(NC(=O)Cc2ccccc2F)ccc1Cl
",3.5388,0.883991666674,2.616833237689974
"Cc1ccc([C@H](C)NC(=O)N2CCc3cc(F)ccc3C2)s1
",4.02452,0.858872205846,2.7279418127215003
"O=C(Nc1ccc2c(c1)CCO2)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.8668,0.714850079905,2.7056332596837187
"Cn1nnnc1-c1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1
",2.98,0.482115752029,3.063597825224773
"COc1cc([C@@H]2CC(=O)N3CN(c4ccc(C)c(C)c4)CSC3=C2C#N)ccc1O
",4.23712,0.766857651986,3.1811507300311765
"C#CCOc1ccc(C[NH2+]CCc2ccc(F)cc2)cc1
",2.1438,0.61381494696,2.9492547175317902
"CCc1ncc(C[NH+]2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)cn1
",2.1255,0.762238721329,4.264219234541244
"CC(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2Br)cc1
",3.4526,0.561905676963,2.0082114559568627
"N#Cc1cc(Cl)nc(NNC(=O)CCNc2ccccc2[N+](=O)[O-])c1
",2.46018,0.391798764504,2.5601250823304884
"CCN(CC)C(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2)CC1
",3.5227,0.8435068137289999,1.9367667754318951
"N#Cc1csc(C[NH+]2CCC[C@H]2CO)c1
",0.15938,0.786370540675,5.171035535893394
"O=C([C@H]1CC12CCC2)N1CCCn2nc(-c3nc4ccc(F)cc4[nH]3)cc2C1
",3.488,0.724758871442,3.8242341993218933
"Cc1cscc1[C@H]([NH3+])c1cc(F)cc(F)c1
",2.66602,0.83231124132,3.7528253224914683
"CSCC[C@H](C)NC(=O)c1cccc(-c2ccoc2)c1
",3.818,0.8516837531579999,2.6644747367561408
"O=C(NCC[C@@H](O)c1ccccc1)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",1.6371,0.8312351094730001,2.996407688147313
"Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1Br
",5.26212,0.5953916721720001,1.6619793855135558
"O=C(NCCOc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1C(=O)c1ccco1
",2.3777,0.443334027882,2.603282538658945
"Cc1noc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)n1
",5.02872,0.359782853725,2.6045507228174754
"C[C@H](c1ccccn1)[C@H](Br)c1ccccc1F
",4.4604,0.7285975648690001,2.962039280683168
"CC1=N[C@@H](NC(=O)CSc2nnc(N)s2)C(C#N)=C1C
",0.96928,0.811859573099,3.6524451600170895
"CCCOc1ccc(N2C(=O)C[C@@H](NNc3nc4ccccc4s3)C2=O)cc1
",3.3337,0.462223506889,2.8367157437871517
"CN(CC(C)(C)O)S(=O)(=O)c1ccc(C(=O)[O-])s1
",-0.4970000000000001,0.8200285389669999,3.200438168466832
"CCOC(=O)c1ccc(OC(=O)/C=C/c2cccs2)c(Cl)c1
",4.197,0.447915040743,2.1798114465167817
"CCC(=O)NC(=S)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1
",1.8184,0.720383024789,2.4891943231831335
"C1C[C@H](C2CC2)C[C@H]([NH+]2CC[C@]3(CCOC3)C2)C1
",1.6505,0.793218266688,5.603356500012233
"N/C(=N/O)[C@@H]1CN(C(=O)CCC2CCCCC2)CCO1
",1.3207,0.356307305338,3.0769030768371115
"C[C@H](NCc1ccccc1[N+](=O)[O-])c1ccc(F)cc1Br
",4.3472,0.6154733222209999,2.5221867444019264
"CCCC(=O)Nc1cccc(NC(=O)N2CC[C@@H](C)[C@H](O)C2)c1C
",2.96822,0.784451134095,2.904817478357103
"O=CC[NH+]1CCC(N2CCOCC2)CC1
",-1.4352,0.617378944808,4.153864936985735
"OCc1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@@H]2C(F)(F)F
",4.1537,0.7015738800319999,4.3556881714139815
"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1
",1.8919,0.648175622251,2.1653842532540946
"CC1CC[NH+](Cc2c(O)ccc3c2O/C(=C\c2ccc(Br)cc2)C3=O)CC1
",3.5857,0.7157442478139999,3.555688599200659
"O=C(NCc1ccccc1F)[C@H]1C[C@H](c2ccccc2)CN(C(=O)C2CCCC2)C1
",4.2644,0.770840856516,2.8610626135436643
"O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(F)cc1
",5.1197,0.404639231058,2.1602429138570716
"N#CCOc1ccc(/C=C/c2nc(-c3cc4ccccc4o3)no2)cc1
",4.55558,0.504849727231,2.5520234954576657
"COc1ccc(-c2ncc(C(=O)Nc3cc(OC)ccc3F)s2)cc1
",4.2187,0.712258741772,2.0030451690043787
"COCCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@@H](C)C[C@@H](C)C2)n1
",1.8977,0.441980367856,3.369221674161299
"CCS(=O)(=O)C[C@@H](C)NC(=O)c1ccc(OC(F)F)cc1
",1.841,0.8371409406,2.6311131748680108
"CO[C@H](C)c1noc([C@@H]([NH3+])CCS(C)(=O)=O)n1
",-0.5053,0.7702881667110001,4.372732934529319
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCC(C)(C)c1cccs1
",2.2427,0.916524900729,4.051942356550879
"CCCCC1CCC(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)CC1
",2.8654,0.727915024551,2.3514663704235854
"NC(=O)[C@@H](NC(=O)CCCc1ccccc1)c1ccccc1
",2.3521,0.823723954595,2.1624022522819395
"Cn1ccnc(NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)c1=O
",-0.5895,0.718340101338,4.417303257469894
"COc1cc(C[NH+]2C[C@H]3CCC[C@H]3C2)cc(OC)c1OCC(N)=O
",0.3827,0.77209642412,4.272492565738238
"Cc1cc(N2CCN(Cc3cc(=O)oc4cc(O)ccc34)CC2)nc(C(C)C)[nH+]1
",2.46172,0.683054861238,3.194093814579388
"O=C(NCC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1)c1ccccc1
",2.9471,0.803397704346,1.7980888908165067
"C[C@H]1CN(c2nccnc2C#N)CCN1CN1CCCCC1=O
",0.82878,0.835406154951,3.2344162704666197
"CCN(CC)c1ncnc(OC2CCCCC2)c1N
",2.6165,0.8826207130470001,2.51161304608862
"COc1ccc(CCNC(=O)c2c(N)n(C3CCCCC3)c3nc4ccccc4nc23)cc1
",4.6530000000000005,0.432125587861,2.3719126800135037
"CC[C@H](NC(=O)Nc1ccc(F)c(C(N)=O)c1)c1cc(F)ccc1F
",3.4756,0.753661975102,2.6040800989512043
"Cc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)c3ccc(F)cc3)c12
",3.97592,0.483071146278,2.8349041096804566
"CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OCC)cc2)C1
",2.4756,0.81542980559,2.4213953467807894
"COc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
",3.4682,0.660377953032,2.01901745981373
"CN(C)C(=O)CNC(=O)NCCOCC(=O)[O-]
",-2.8597,0.49115837093,2.8014050433790185
"CC[C@@H](C(=O)Nc1cccnc1C)C(N)=S
",1.6408200000000002,0.787758779373,2.8132558396487277
"CCCCN(c1ccccc1)S(=O)(=O)c1cccc2nonc12
",3.2182,0.6823134971989999,2.27893347926754
"COc1ccc([C@@H](O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1
",3.602,0.823242448432,3.3846716946690494
"COC[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1ccc(F)c(F)c1
",4.1011,0.785935371877,2.602504080851657
"CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",3.6059,0.565465853751,4.217908503235497
"Cc1cn2c(C[NH+](Cc3ccccc3)CC3(O)CCOCC3)c(C)nc2s1
",2.13924,0.684957727639,4.080876961751462
"O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC1=CCCCC1
",2.7253,0.670488338485,3.9216954500341648
"CCc1nn(C)cc1CNC(=O)N(C)CCc1ccccc1
",2.3666,0.8908389438150001,2.305688617732661
"Cc1cccc(-n2c(N)c(C#N)c3c(c2=S)CO[C@H](C(C)C)C3)c1
",4.06639,0.80708370839,3.384376434349937
"CCc1ccc(C(=O)N2CCOC[C@H]2C[C@H](O)c2cccs2)cc1
",3.2752,0.889529599856,3.099840828919585
"CN(Cc1c(F)cccc1Cl)C(=O)C(=O)Nc1ccc2c(c1)COC2
",3.1064,0.842584724998,2.4667723350777404
"CC/[NH+]=C(/NCc1ccc(C#N)cc1)N[C@@H]1CCN(c2ccccc2)C1
",0.97288,0.564587057732,3.2905853943911163
"CSC[C@@H](C)N(C)C(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1
",3.84344,0.8631058377040001,3.0024651056786062
"COc1cccc2cc([C@@H](C)NC(=O)Nc3cc(C(F)(F)F)c[nH]c3=O)oc12
",4.0312,0.599061938588,3.0202364897078966
"Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1cccc(C(C)C)c1
",3.79432,0.456883828089,2.1987824528745783
"CC(C)=CC(=O)NCc1ccc(C(=O)NCc2cnn(C)c2)cc1
",1.9325,0.8011789207969999,2.1790192563436346
"CCOC(=O)COc1ccc2cc(-c3ccccn3)c(=O)oc2c1
",2.7969,0.526729307777,2.136981967869616
"CCC(=O)Nc1ccc(Cl)c(NC(=O)NNc2ccc(F)cc2)c1
",3.9762,0.594186454854,1.9876922758614304
"COc1ccc2oc(C)c(C(=O)N[C@@H]3C[C@@H]3C)c2c1
",2.88802,0.91429683925,2.874689024023932
"COC(=O)c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
",3.2314,0.330412402741,2.162214313099719
"[NH3+][C@H](CS[C@@H]1CC(=O)N(c2ccc3ccccc3c2)C1=O)C(=O)[O-]
",-0.4347,0.7690032272439999,3.793067974129986
"COc1ccc(C(=O)C(=O)Nc2ccc(OC)c3ncccc23)cc1
",3.0734,0.565324938041,1.963529025992461
"Cc1nc(-c2n[nH]c3c2CCCC3)n(C2CC[NH+](C)CC2)n1
",0.70502,0.87327827625,3.970224799494448
"O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])o1)Nc1ccc(C(=O)c3ccccc3)cc1N2
",5.0046,0.326299622241,3.1821781912417184
"Cc1cc(Cl)cc(C)c1C[NH+]1CC[C@@H](S(=O)(=O)NC(C)C)C1
",1.44184,0.856738244817,4.458456046251008
"CS[C@H]1CC[C@@H](NC(=O)c2cc(F)ccc2NC(=O)[C@H]2C[C@@H]2C)C1
",3.4341,0.837471077754,3.4864716911126177
"Cc1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)CCC3)cc1Cl
",3.46302,0.756989611811,2.7557782230407817
"COCCc1noc(-c2cn(Cc3ccccc3)nn2)n1
",1.5653,0.6898761328219999,2.3521604938813
"CNC(=O)c1ccc(Cl)c(NC(=O)C[C@H](C)c2cccc(OC)c2)c1
",3.8405,0.7961666630519999,2.3776626683000157
"COc1cccc([C@@H](O)[C@H]2OC(=O)c3ccccc32)c1OC
",2.6489,0.8762616912710001,3.0110478240194407
"C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
",3.2184,0.526858863015,2.724590520473292
"Brc1ccccc1CN1CC[NH+](Cc2ccncc2)CC1
",1.7448,0.916503212879,3.344706399588498
"COC[C@H](NCc1cccc(N(C)C)[nH+]1)C(C)C
",1.3273,0.8042569944410001,4.169496204917553
"Cc1ccc(C)n1[C@H](C)C(=O)NC[C@H](C)c1ccccc1
",3.58584,0.87212421082,2.878448116357008
"CCOC(=O)N1CCC(NC(=O)c2cn(C[C@H]3CCC[NH2+]C3)nn2)CC1
",-0.3978,0.766150852306,3.730194098844557
"CC[C@H](C)C(=O)NC[C@@H](C)c1ccc(F)cc1
",3.0915,0.826982153691,2.584012064964103
"CCOc1cc(C)ccc1NCc1ncn(-c2ccccc2)n1
",3.58652,0.737182443801,2.2431808751552342
"Cc1cc(C(=O)N2CCC3(CC2)OCCS3)ccc1[N+](=O)[O-]
",2.59892,0.616286272199,3.26221799138155
"CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
",3.3158,0.665801163385,2.5929133673938125
"CSc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1C(=O)N1CCCC1
",3.75372,0.766726602599,2.1052735358282546
"O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Nc2ccccc2)cc1
",3.2443,0.460731078064,2.0020992867562004
"CCO[C@@H]1C[C@@H](N(C)S(=O)(=O)c2c(C)noc2C)C1(CC)CC
",2.89574,0.754071918566,3.8793386855617142
"C#CCN(CC(=O)[O-])C(=O)NCC[C@@H]1CCCO1
",-1.0498,0.643930512997,3.6821224969112736
"Cc1nn(C)c(Cl)c1[C@@H]1CCC[NH+]1CCCS(C)(=O)=O
",0.53642,0.878059324081,4.762675994234046
"C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2ccc([N+](=O)[O-])cc21
",3.0142,0.307402304191,2.7589277901412945
"COc1ccc(N2CC[NH+]([C@@H](C)C(=O)c3c[nH]c4ccccc34)C[C@@H]2C)cc1
",2.5413,0.669902288318,4.028354648039842
"COc1ccc(-c2cc(C(=O)NCC(C)C)on2)cc1OC
",2.7446,0.883306613273,2.0457400028361885
"O=C1N=C(N2CCOCC2)S/C1=C\c1cccc(O)c1
",1.6947,0.803968949931,2.3646916574604036
"C[C@H](NC(=O)c1ccc[nH]1)c1nc(-c2cccnc2)cs1
",3.0242,0.769023622707,2.8793096169505183
"CCSCC[C@H](C)N(C)C(=O)Nc1cncc(C)c1
",3.38542,0.7971163385979999,3.114050535153935
"CC(C)(C)SCC(=O)NCC(C)(C)N1CCS(=O)CC1
",1.4772,0.841659128716,3.1451184078732948
"CC[C@H]([NH2+][C@@H]1CCCC1(C)C)c1ccc(C)cc1
",3.58822,0.815171353933,4.0648485479114465
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H]1CCCOc2c(C)cc(Cl)cc21
",2.8605400000000003,0.901606774051,4.4018368155416585
"CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)Cc2ccccc21
",0.4167,0.709257656543,2.588976510901917
"CCCCCN(C(=O)N[C@H](C)c1ncc(C)s1)C(C)C
",4.122719999999998,0.740107946407,2.9938060457979763
"N#CNC(=O)/C=C/c1ccc(C#N)cc1
",1.16876,0.444355258228,2.426477074847874
"CC(=O)c1ccc(Oc2ccc(C(=O)NCc3ccn(C)c3)cc2)cc1
",3.95,0.6628752111280001,1.9980105705447428
"[NH3+][C@H](Cc1cccc(O)c1)c1ccccn1
",1.3129,0.819751213979,3.160315425866353
"CC(C)OCCN1CCN(C(=O)[C@H](C(C)C)N2C[C@@H](C)O[C@H](C)C2)CC1
",1.6894,0.688834825177,3.4680622835233974
"CCN1CC(=O)Nc2cc(C(=O)N(C)CCCN3CC[NH+](C)CC3)ccc21
",-0.2426,0.745880296379,3.493355921352192
"COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1c(F)cccc1Cl
",5.0097,0.509879232452,2.404732406744466
"COC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CC[C@H](C[NH3+])O1
",-0.5202,0.662361130423,3.9459899269921936
"C[C@H](Oc1ccc(F)c(F)c1)C(=O)OCCc1cccnc1
",2.9130000000000003,0.7634223690180001,2.5099073214063647
"COC(=O)C[C@@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccc(F)cc1
",2.1982,0.634067631135,3.2704513526395362
"CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
",4.8289,0.510535817554,1.8027987491393895
"O=C1CC[C@]2(CCOC2)CN1C1CC[NH+](Cc2cccnc2)CC1
",0.6579999999999999,0.901516832475,4.726763106175432
"O=C([O-])c1ccc(S(=O)(=O)NCCCn2cccn2)cc1
",-0.3848,0.727730140317,2.521558874669457
"O=C([O-])CC/C(=N\NC(=O)c1ccccc1Br)c1ccccc1
",2.1133,0.623688580112,2.470892909068509
"CN1C(=O)c2cccc(NC(=O)Cc3ccc(F)cc3)c2C1=O
",2.2327,0.886126057174,1.9735166960507584
"Brc1ccc(CO/N=C/c2csnn2)cc1
",2.8513,0.63920871353,2.765587100552916
"O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1F)C1CCN(c2ncccn2)CC1
",4.5004,0.57206489445,2.7029150346920314
"Cc1ncc(S(C)(=O)=O)c(N2C[C@H]3CC=CC[C@H]3C2)n1
",1.59092,0.78178298212,3.7035111590692122
"CN(CCCS(C)(=O)=O)C(=O)C[C@@H]1CCCCC1(C)C
",2.486,0.7565595995350001,3.131115237863772
"CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1
",3.5289,0.757005124286,2.5406517314863493
"Cc1ccc([C@@H](C)NC(=O)N[C@@H]2CCC[C@H]([NH+](C)C)C2)cc1F
",1.95002,0.7838396210609999,4.012609651076287
"CN(C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1
",5.0845,0.492438898973,2.4855999089431737
"CS(=O)(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H](O)[C@@H]1O
",-2.4222,0.498082095114,4.450752402737387
"C[C@H]1CC[C@@H](C)C[NH+]1CC(=O)NCCc1ccccc1
",1.0486,0.83855856112,4.057864447351612
"C1CC[C@@H]2CC[C@H](c3nc([C@@H]4CCOC4)no3)[NH2+][C@H]2C1
",1.5306,0.899144979006,4.789644262933617
"Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1C
",3.95364,0.386304523592,2.2920285217704084
"CCN(C(=O)[C@@H]1CCCN(C(=O)OC)C1)[C@H](C)C(C)C
",2.3578,0.7967248776729999,3.0845460958305644
"Cc1n[nH]c(C2CCN(c3nnc(C4CCC4)o3)CC2)n1
",2.14762,0.934548407769,3.0578607704952203
"CS(=O)(=O)N[C@H]1c2cccc3cccc(c23)[C@H]1Nc1ccc(Br)cc1
",4.3594,0.6355293788,3.1442102432532715
"O=C(NC1CC[NH+](C[C@H]2CCOC2)CC1)N1CC[NH+](C2CCCC2)CC1
",-1.0771,0.623996336155,5.108347345597804
"C[C@@H]1CN(c2ccc([C@@H](C)O)c(O)c2)CC(C)(C)O1
",2.4492,0.861808257455,3.3843933052630537
"CC(=O)c1cc(F)c(C)cc1N1CCO[C@H](C)C1
",2.56182,0.7549195136040001,2.7634362363147265
"CC(C)(CNC(=O)NC1CCC(CO)CC1)c1ccncc1
",2.2095,0.7827567924500001,2.415035267856732
"CCc1nn(C)c2c1[nH]c(=S)n2[C@]1(C)CCS(=O)(=O)C1
",1.52849,0.861329658337,4.071665020156951
"CCO/C=C1\SC(=O)N=C1N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
",5.6343,0.596838056931,3.2226815557529616
"COCCCNC(=O)CN1C(=O)c2cccnc2Oc2ccccc21
",1.9868,0.817122309524,2.2766896977151028
"O=C(NCCCn1cc(C(=O)N2CCCC2)nn1)c1ccc(Cl)cc1
",1.9876,0.8019425478899999,2.07361277463818
"COc1ccc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)cc1OC
",1.26,0.858462562541,2.5401686727467205
"CCc1cccc(NC(=O)[C@@H](C)N2CCN(c3cc(Cl)ncn3)CC2)c1
",2.8416,0.8106417760179999,2.588962913813374
"CCC[C@@H](C)N1CCC[NH2+]CC1
",0.4441,0.666873054357,4.413606623277421
"C[NH2+][C@H](Cc1cc(Cl)ccc1OC)c1c(F)cccc1F
",3.1038,0.890315328925,3.309156770927125
"O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc(O)cc2)N1Cc1ccco1
",4.1207,0.543816864143,2.7779920414732033
"C[C@@H]1CCC/C(=N\NC(=S)Nc2ccccc2)C1
",3.5391,0.616442546652,2.644256662591747
"COCCNC(=O)Cn1nc(C(F)(F)F)cc1C1CC1
",1.5419,0.816459252978,2.4203542569298997
"CCOc1ccc(Cl)c(C(=O)N(C)c2cccc3ncccc23)n1
",3.9585,0.695718261106,2.326550451048842
"NC(=O)c1nc(-c2ccccc2Cl)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1
",3.1815,0.542901479817,2.3536644233764843
"C[NH+](C)CCCN(C(=O)Cc1cccs1)c1nc2ccc(Cl)cc2s1
",3.1215,0.6593900452839999,3.1775890476609314
"Cc1ccc(OCC(=O)O[C@H](C)[C@H]2CCOC2)c(C)c1
",2.65044,0.773949506805,3.0073067634648165
"Cc1cc(C(=O)N[C@H](C)Cn2nc(C)cc2C)c2cccc(C)c2n1
",3.48348,0.775787799215,2.7343716984003485
"Cc1cccc(C)c1NC(=S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3
",3.1448400000000003,0.583024771309,3.994098813277718
"Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1
",5.41194,0.3540632560800001,2.509466524327788
"COc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1O
",2.8707,0.895034031478,1.9152332513445744
"CC(=O)C1=C(C)C(C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)=N[C@H]1C
",3.5023,0.36332525549,3.3353178330093862
"Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
",5.09472,0.436426428745,3.3577431584828403
"CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)N2CCOCC2)c1C
",3.26634,0.7439864463860001,2.184895690751995
"CCN(C(=O)NCc1cn(-c2ccccc2)nn1)C1CCCCC1
",3.1315,0.905256267131,2.298874782011996
"O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",1.8817,0.837525151461,1.8587907225420517
"Cc1cnc2c(c1)nc(CCl)n2[C@@H]1CCCC[C@@H]1C
",4.22972,0.73846718996,3.3030860654440497
"O=C(NCCc1cccs1)c1ccccc1-c1ncc(-c2ccccc2)o1
",5.0426,0.493090955395,2.1225548079918664
"O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1
",0.6920000000000001,0.741808920074,3.1938812843441062
"Cc1nc2ccc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)cc2nc1C
",2.93344,0.581535746878,2.303032817975126
"O=C(CNC(=O)c1ccccc1Cl)N/N=C\c1cccc(Cl)c1
",2.8735,0.638102769863,1.8980775244531247
"C=C(Cl)Cc1ccc(C(=O)OCC)s1
",3.2198,0.7313925184360001,2.5281255249633934
"COc1cccc(N2CC[NH+]([C@H]3CCC[C@H]([NH3+])C3)CC2)c1
",-0.0468,0.844637536094,4.705228409438714
"Cc1cc(C)c(C)c(S(=O)(=O)NC[C@@H]2CCCO2)c1C
",2.37758,0.928637560619,2.7144675842595145
"Cc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1C
",4.7461400000000005,0.5588345748100001,2.270460498444301
"COc1cccc2c1OC[C@@H](NS(=O)(=O)N(C)C(C)C)C2
",1.1733,0.896869690387,3.0421847480316897
"CC[C@@H](CS)CN1C(=O)COc2ccc(Cl)cc21
",3.0214,0.852624761138,3.0240231122958887
"O=C(CCSc1nc2ccccc2s1)N1CCN(c2cc[nH+]cc2)CC1
",2.9414,0.628083471446,3.0436033156374864
"CCCn1ccc2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)ccc21
",4.5442,0.528029011454,2.35040680222194
"Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C2OCCO2)C1
",1.90772,0.855057456787,2.833476304036637
"CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(Cl)ccc2Br)C1
",2.176,0.850322588936,4.2457092359922886
"COc1ccc([C@H](NC(=O)Nc2c(C)cccc2C(C)C)C2CCOCC2)cc1
",5.41642,0.664230889511,2.7310186491009962
"COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CO)CC2)cc1
",-0.6453,0.751514321428,2.3723260497959
"O=Cc1cc(F)c(OCC(=O)N2CCCCCC2)c(F)c1
",2.5587,0.80077881594,2.228494467889796
"O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2
",4.4244,0.528871379335,3.8418019096407403
"CC(=O)NCCc1ccc([C@@H](C)[NH2+][C@H]2CCN(C(=O)C(C)C)C2)cc1
",1.2465,0.7894350332260001,3.7604920370259416
"Cc1cccc(-c2cccc(CNC(=O)CCc3ccccn3)c2)c1
",4.306019999999998,0.701505183361,1.8409395396539858
"CC[C@H]1CCCC[C@]1(O)[C@](C)(C#N)CC
",3.25758,0.762350704003,4.182084645258018
"Nc1ccc(CC(=O)[O-])cc1I
",0.1658,0.63387899375,3.046539157561684
"O=C(CCc1cccc(F)c1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",3.1815,0.546527567002,2.202024659193638
"CC(C)CN(C(=O)Cc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
",2.6599,0.7346871871799999,2.4692469292780483
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C1
",1.4342,0.749677120268,3.9111899108256734
"Cc1cc(-c2cncc(C(=O)[O-])c2)ccc1F
",1.55962,0.793429806638,2.4847667455066773
"O=C(CCn1nnnc1C[NH+]1CCOCC1)N1CCC[C@@H](c2ccc(Cl)cc2)C1
",0.5379,0.7534920330310001,3.85512744945416
"COC(=O)c1cc2c(cc1NC(=O)c1c(C)nn(-c3ccccc3)c1-n1cccc1)OCO2
",3.73902,0.457733594208,2.5385752964102655
"Cc1ccc(Cn2c([C@H]3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)cc1
",5.04162,0.603028448034,2.674635322757325
"C[NH+]1CCN(CCCNC(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1
",0.394,0.572594788693,3.2457336985088165
"CCN(C(=O)Cn1cnc2ccc(Br)cc2c1=O)c1ccccc1
",3.2121,0.681594737309,2.1243803153022345
"CO[C@@H](C[NH2+][C@@H]1CCCC[C@@H]1SC)c1ccc(F)cc1
",2.7508,0.868992032787,4.2996765931006005
"CCCCC1CCC(CNC(=O)NCc2ncn(C)n2)CC1
",2.6109,0.810725968127,2.627307972571373
"Cc1ccccc1NC(=O)[C@@H](C)S(=O)(=O)c1ccc2ccccc2n1
",3.34412,0.7650754811120001,2.616057603799298
"C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NNC(=O)c1ccc(Cl)cc1)C2
",3.4835,0.6289495796469999,3.9471876431865263
"COc1ccccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2
",3.2209,0.90305587567,4.785413631025754
"C[C@H](Cn1cncn1)C(=O)N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCO2
",2.7856,0.664944754538,3.1114302787348755
"CC[C@@H](C#N)[C@H](O)c1ccc(CC(C)C)cc1
",3.4682800000000005,0.8246282914149999,3.0777930014189527
"C/C(=N/NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1)c1ccncc1
",2.7648,0.568670188705,2.2700214327525607
"NC(=O)c1cnc(-c2ccccc2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O
",1.4191,0.666885144858,2.273998361897404
"CO[C@@H]1CC[C@@H]2OCCN(C(=O)C=C3CCSCC3)[C@@H]2C1
",2.2347,0.7350530491410001,4.260788728222968
"Cc1cc(NC(=O)NCc2ccc(Cl)nc2)ccc1-n1cnnn1
",2.34082,0.709264533549,2.300175947802728
"O=C(C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)NC1CCCCCCC1
",4.5146,0.444064310674,2.808204443062655
"N#Cc1cc(C2OCCCO2)ccc1F
",2.13288,0.710604322101,2.446842957802128
"Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1
",2.00152,0.867116137704,1.9755030238256133
"O=C(NCc1ccncc1)c1cc2cc([N+](=O)[O-])ccc2s1
",3.1345,0.5841454395310001,2.170580500043899
"CCC(=O)N(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCC(C)CC1
",5.1097,0.522962671613,2.5469355711997292
"Cc1c[nH]c(C(=O)N2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",0.8192200000000001,0.870022799056,3.6075130187296582
"COc1ccc([C@H]2CC(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C2)c(OC)c1
",4.63462,0.466247710626,2.9428071202434487
"CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",0.7933,0.713312362119,4.6529971412817
"Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)nn12
",3.4090199999999995,0.469424611377,2.7220760917214117
"CN1CC(=O)N(C)c2[nH]cnc2C1=O
",-0.5419,0.626918601911,3.221329573546389
"C[C@H]1CO[C@@H](CO)CN1c1cc(C#N)c2cc(Cl)ccc2n1
",2.34588,0.921375423078,3.442601173895371
"N#CC1CCN([C@@H]2CCO[C@@]3(CCSC3)C2)CC1
",2.27668,0.730764036466,4.490084356131241
"O=C(/C=C/c1cnccn1)N(C[C@@H]1CCCO1)[C@@H]1CCSC1
",2.0029,0.781079256764,3.6601326684554034
"CNC(=O)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
",2.6679,0.36004911287,2.311034968915717
"Cc1ncc([C@H](C)NCc2ccccc2F)s1
",3.44142,0.8799103052480001,2.6638917681445293
"CCc1noc(CC)c1CNC(=O)C(O)(c1ccccc1)c1ccccc1
",3.3517,0.661508797447,2.537609678121738
"COC(=O)c1cccc(-c2cnc(Cl)cc2C(=O)[O-])c1
",1.5521,0.638646374502,2.5187988723145143
"COc1ccc(CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
",4.5923,0.7116884105329999,1.8562306215857407
"C=CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC
",3.96938,0.65575577385,3.2461850656113165
"C[NH+](C)CCn1cc(NC(=O)NCCc2cccc(F)c2)cn1
",0.5309,0.7105750540970001,2.991120601376201
"O=C(Cc1ccccc1)N/N=C1\C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
",3.2046,0.486438021138,2.1677792437925447
"CO[C@H](C)C(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
",1.4161,0.931950842156,2.572550580791729
"C/C=C/C=C/C(=O)NC[C@H]1CCS(=O)(=O)C1
",0.6696,0.593248014102,3.296792805008949
"Cc1ccc(C(=O)NCc2ccc(C(N)=O)o2)cc1S(=O)(=O)N1CCCCC1
",1.79152,0.7638835466830001,2.22982115413012
"CCn1c([C@@H](C)[NH2+][C@H](C)CCN2CCOCC2)nc2ccccc21
",1.7914,0.847361731643,3.7000334710600526
"CN(CCC#N)c1ccc(C[NH+]2CCN(CC(=O)N3CCCC3)CC2)cc1
",0.35938000000000003,0.769859399217,3.3974567310687904
"Cc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)o1
",4.05722,0.654961351388,2.4543462402025438
"O=S1(=O)C[C@H]([C@@H](CCl)c2ccc(Cl)cc2)c2ccccc21
",4.2335,0.751630369057,3.35800864326435
"CN(CCc1ccccc1)C(=O)NC[C@H]1CCCO1
",2.0495,0.8861568828799998,2.3997371892690498
"COc1cc(OC)c(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(Cl)cc2)c(OC)c1
",2.5318,0.5894672049009999,3.709521340449689
"C/C(=N/NC(=O)c1cncc(Br)c1)c1ccc(C(C)(C)C)cc1
",4.2956,0.6170729793249999,2.1941749378089987
"CCC[C@@H](C)[C@H]1[NH+]=C2C[C@H](C)CCN2C1=[NH2+]
",-0.8266,0.6746837834649999,5.313230840963271
"Cc1nc(-c2cccc(C(=O)N3C[C@@H]4CC[C@H]3C4)c2)n[nH]1
",2.40462,0.919929945336,3.806395039554968
"CC[NH2+][C@H]1CC[C@@H]([NH+]2CCCC2(C)C)C1
",-0.0519,0.67393680066,6.370488711192085
"CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1
",1.22872,0.672577524237,2.4016347380851557
"COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1
",3.13202,0.692289959049,3.1520471665821965
"O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1csc2c1CCCC2
",4.7293,0.542154311742,2.7751733566284753
"CC[C@@H](C)NC(=O)[C@H](C)[NH+](C)C1CCC([NH2+]C)CC1
",-0.6913,0.614122653536,5.507396261833823
"COc1cccc(OCCn2c([C@H]3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1
",4.7725,0.514725916414,2.793728315770286
"CC(C)S(=O)(=O)Cc1cccc(NC(=O)N2[C@@H](C)C[C@H]3CCCC[C@@H]32)c1
",4.1947,0.820280392581,3.434085631302379
"C[C@]1(Cn2c(CCl)nc3cnccc32)CCCO1
",2.7392,0.797313189349,3.4752069584497347
"CC(C)(C)c1noc(CCC(=O)OCC(=O)N2CCCC2)n1
",1.4653,0.7731841862729999,2.297478968788271
"CCN1C[C@H](C(=O)NCc2ccncc2)CC1=O
",0.5662,0.861858568604,2.4980641982687395
"Cc1nc(C2CCN(C(=O)Nc3ccc(N(C)C)c(C)c3)CC2)n[nH]1
",2.8990400000000003,0.8916093714229999,2.495131236176644
"C[C@@H](c1ccccc1)n1c(=C(C#N)C#N)s/c(=C/c2ccco2)c1=O
",2.13876,0.7292536863760001,3.3192104284394475
"C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O)c1ccccc1Cl
",3.4731,0.704051174727,3.0383237920203605
"Cc1cccc2c(C(=O)N(C)CCc3ccccn3)cc(-c3cnn(C)c3)nc12
",3.65342,0.512026511113,2.4481796573877688
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2cc(Br)ccc2F)C1
",2.0164,0.853411280857,4.000337506277432
"Cc1c([C@H](C[NH3+])Nc2cccc(F)c2)cnn1C
",1.26272,0.8668218861120001,3.3794788046035817
"COc1ccccc1NC(=O)CNc1cccc(Cl)c1Cl
",4.0526,0.8399464507690001,1.7598490963122213
"O=C(CC[S@@](=O)c1ccccc1)NC(=O)NCC(F)(F)F
",1.5724,0.871778408273,2.9348673391248066
"CCC1(C)CC[NH+](CC[C@@H]2CCC[C@H]2O)CC1
",1.6325,0.773476162608,4.909180626837012
"O=C1C(=O)N(CCC[NH+]2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1
",1.4135,0.43612862037,3.5581569445063566
"CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)Cc2cn3ccsc3n2)cs1
",4.13122,0.416840792256,2.7618484247649704
"CC(=O)c1cc2c(cc1NC(=O)C[NH+]1CCN(Cc3nc4ccccc4s3)CC1)OCO2
",1.5668,0.556460858037,3.3762178218004038
"Cc1nc(CN(C)[C@@H]2CS(=O)(=O)C[C@H]2O)co1
",-0.42728,0.8239374215199999,3.834039824161427
"CC[C@H]1C[NH2+]CC[C@H]1c1ccc(OC)c(F)c1
",1.9112,0.860104454983,4.0440729345293205
"Cc1nc(C)c(CCC(=O)N[C@H]2C[C@H]3CCCc4cccc2c43)c(=O)[nH]1
",3.00044,0.8798593858679999,3.5238113099278907
"CCOc1ccc(C(=O)Nc2cnn(Cc3ccccc3)c2)cc1
",3.5824,0.7361334148459999,1.7328776391548537
"COc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)c(OC)n1
",1.5734,0.8157851902969999,2.3956557865558405
"Cc1ccc(C)c(NC(=O)[C@@H](C)Nc2cccc(NS(C)(=O)=O)c2)c1
",3.11404,0.728137119012,2.4087597369602545
"COc1ccc(NC(=O)N(C)Cc2ccccc2)cc1OC1CCCC1
",4.6805,0.782962605816,1.9548301048482732
"COCc1cnc2c(c1SCC(=O)Nc1ccc(F)cc1)c(=O)n(C)c(=O)n2C
",1.6485,0.617057024595,2.461516652290456
"C[C@H](NC(=O)Cc1ccccc1)[P@@H](=O)[O-]
",0.5263,0.776068616069,3.4342034489786086
"COc1ccc(OC)c2sc(NC(=O)c3cc4cccc(OC)c4o3)nc12
",4.3206,0.528792191063,2.2905349528470107
"C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ncccc1C
",1.7960200000000002,0.646415847252,2.381998269143676
"COc1ccc(SCC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
",5.1645,0.357921606312,2.298947772791241
"C[C@@H](C1CC1)N(C)C(=O)[C@H]1Cc2ccccc2C(=O)O1
",2.025,0.7954425931550001,3.152325085143138
"Cc1cc(C)cc(Oc2cc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)c1
",3.67074,0.42308389999,4.347871270551551
"O=C1C[C@@H](C(=O)N2CCC[C@@H](O)C2)CN1CCc1ccccc1
",1.0609,0.915666464325,2.8045859858024578
"O=S(=O)(Cc1ccc(F)c(F)c1)Cc1cc(-c2ccccc2)on1
",3.7348,0.68386614918,2.2344837089673923
"N#Cc1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1
",2.34408,0.843692296173,2.046011824969039
"CCOc1ccccc1C(=O)N(Cc1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1
",2.9234,0.704539993698,2.5978292134398604
"O=C(OCc1nnsc1Cl)c1cccc(N2CCCS2(=O)=O)c1
",2.0884,0.7653181153280001,2.690322494867324
"CS(=O)(=O)N1CCN(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1
",-1.1764,0.467777314853,2.4116522413596524
"Cc1ccc(NC(=O)CCNC(=O)Cc2coc(-c3ccccc3)n2)c(Cl)c1
",3.99092,0.6087679189540001,2.1193265831242005
"CC[C@@H](Nc1nccs1)c1cccc([N+](=O)[O-])c1
",3.6145,0.643671809857,2.7419166869565235
"COc1ccccc1C[C@H](O)c1cscc1C
",3.34122,0.8823212804709999,2.7859773450676077
"COc1ccc(F)c(NC(=O)[C@@H](C)NC(=O)c2ccco2)c1
",2.1843,0.8897435848340001,2.3490917496697983
"O=C([O-])CC1(C(=O)[O-])CCCCCC1
",-0.7831,0.582362812796,3.4829162132225018
"Cc1[nH+]cnc(N2CCC3(CCC(=O)N(C[C@@H](C)O)C3)CC2)c1C
",1.10234,0.911001036044,4.547619198411972
"O=C(CNC(=O)c1n[nH]c2ccccc12)Nc1ccc(Cl)cc1
",2.5848,0.685918251419,1.8692173953514557
"C[C@H](C(=O)[O-])[C@@H](C)[NH+](C)CCC[NH+](C)C
",-3.1898,0.487438284851,6.5657987748126745
"COc1cccc(N2C[C@@H](NS(=O)(=O)c3cccnc3)CC2=O)c1
",1.1740000000000002,0.888065337304,2.6164489970813243
"C[C@@H](OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",-0.9354,0.6199016535409999,4.077092474960459
"COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)c1
",3.9338,0.514413496554,2.1236273980690665
"NC1=NC(=O)[C@](Cc2cccc(Cl)c2)(c2ccc(Br)cc2)N1
",2.985,0.853959345176,3.131923450438621
"C[C@H]1CN(C/C=C/c2ccccc2[N+](=O)[O-])[C@H](C)CO1
",2.7172,0.623503949453,3.250371049179101
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC[C@@H]2CCC[C@@H]21
",1.7483,0.879202161355,4.281029730237547
"C[C@@H]1CCN(c2ncc([N+](=O)[O-])cc2Cl)[C@H](C)C1
",3.268,0.600534033534,3.2083236625111335
"O=C(CCC1CCCC1)N1CCC(COc2ccccc2C(=O)N2CCCC2)CC1
",4.5104,0.633080982768,2.1957315502207084
"CN(C(=O)Nc1cccc(N)c1)C1CC1
",1.8949,0.728735382262,1.9895710174905967
"COc1ccc(N[C@H]2CCSC2)cc1
",2.6126,0.824086855464,2.484207296386355
"Cc1ccc(NC(=O)[C@@H](Sc2nnnn2C[C@@H]2CCCO2)C(C)C)cc1
",2.9159200000000003,0.743079340827,3.126621289137871
"CS[C@H](C)C[NH2+][C@H]1c2ccccc2C[C@H]1C
",2.2348,0.8500673820389999,4.532619232571664
"CCCC[C@H](NC(=O)C(=O)Nc1cc(C)cc2cccnc12)C1CCC1
",3.95682,0.7459186433759999,2.8978347732386567
"CCC1CCC(C[NH3+])([NH+](C)[C@@H](C)CC)CC1
",0.8805,0.7109507682699999,5.263539622312587
"CC(C)=Nn1cnc2c1=NC(C)(C)NC=2C(N)=O
",-1.3206,0.670895049254,4.030488502914992
"CC1CC[NH+]([C@H](CNC(=O)CCc2nc3ccccc3s2)c2cccs2)CC1
",3.4627,0.608543923124,3.855651703762135
"CN1C(=O)N(CC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)C(=O)C12CCCCC2
",1.9117,0.628735285289,4.82294112448372
"CS(=O)(=O)N1CCC[C@H](CC2(C[NH3+])CCCCCC2)C1
",1.6306,0.809150545615,3.5374262838932147
"COc1ccc(OC)c(-c2csc(Nc3cnn(C)c3)n2)c1
",3.3044,0.7686335027050001,2.2336947857581877
"CN(Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccc(C#N)cc1
",4.20668,0.8643360545090001,2.101394580666142
"COCC1(C(=O)N(C)[C@@H](C)c2ccon2)CCC1
",2.0107,0.8080741174330001,3.4728312127668466
"COc1ccc(NC(=O)CSc2ccc(-c3ccccc3OC)nn2)cc1
",3.8916,0.6056206254300001,1.9752632399445302
"CC1(C)CO[C@H](c2ccccc2)CN1S(=O)(=O)CCC1CC1
",2.9684,0.828646694313,3.169097298219609
"CC(C)Sc1ccccc1C(=O)NCc1ccccn1
",3.5121,0.8357121251459999,1.9747757144197775
"O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1
",4.1869,0.391362920324,2.2951037078076317
"O=C(CCCn1ccnn1)NC[C@H](O)c1ccc2ccccc2c1
",2.0613,0.700135647572,2.7233662045797065
"CC[C@@H]1c2ccsc2CCN1C(=O)CSc1ncc2ccccn12
",4.0239,0.638170349158,3.132318292491795
"COCc1cccc(C(=O)Oc2ccc(C)cc2[N+](=O)[O-])c1
",3.2688200000000003,0.360275068722,1.9500835085108437
"COC(=O)[C@@H]1CCCCN1CC(=O)N1CCCc2cc(OC)ccc21
",2.0019,0.784671984401,2.6559387057958936
"CCc1ccc(NC(=O)CN2C(=O)C(c3ccc(C(C)(C)C)cc3)=NC2(C)C)cc1
",4.5526,0.758163368872,2.3832002991547
"C=CCn1/c(=N/S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21
",3.2571,0.590085798629,2.749686840572247
"CCN(CC(C)(C)O)c1nsnc1Cl
",1.7887,0.8708771547840001,3.2455982572098083
"CCC(=O)N1CCc2cc(C(=O)NC[C@@](C)(O)CCC(C)C)ccc21
",2.9027,0.7908168766629999,2.874471049177449
"COc1cccc(CN(C)Cc2ncnn2C)c1OC(F)F
",2.0571,0.7866491070020001,2.522172537514624
"C[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2OCC#N)[C@@H]1CO
",2.35278,0.892025266315,3.2629324237395183
"Cc1ccccc1[C@H](C#N)NC(=O)[C@@H](C)NS(=O)(=O)c1cnn(C)c1
",0.7764,0.80131967989,3.250119353571288
"CN(CCC#N)S(=O)(=O)N1CCC[C@H]1CC(=O)c1cnn(C)c1
",0.5475800000000001,0.6886003623970001,3.308792294442643
"CC1([C@]2(C)C(=N)NC(=O)N2C2CC2)CC1
",1.71007,0.716809705632,4.104827905699606
"O=C(Nc1cccc(Cl)c1)c1cc(-c2cccc(Cl)c2)no1
",4.9007,0.709596622378,1.9261805000439
"CCSCC[C@H](C)NC(=O)N[C@@H](C)c1ccc(Cl)s1
",4.2934,0.705368544819,3.265976006272453
"Cc1ccc(NC(=O)[C@@H](C)Nc2ccc3c(c2)CCO3)c(Cl)c1
",4.0224199999999986,0.857890002638,2.5019966900470383
"C[NH+]1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1
",-0.784,0.479573250964,3.604174094986579
"CCOC(=O)c1c(NC(=O)c2nn3cccnc3c2Cl)sc(C)c1C
",3.49004,0.686531590692,2.5363161191197854
"COCc1ccccc1[C@H](C[NH3+])N(C)C[C@H]1CCC[NH+]1C
",-0.2751,0.75156861987,5.028269840497745
"Cc1ccc(O[C@@H](C)C(=O)N(C)CCc2cccs2)cc1
",3.52492,0.797956550923,2.48411957270746
"C/C(=N\Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(F)cc1F
",2.75102,0.531498914899,2.6349303976039664
"Nc1cc(Cl)c(Cl)c2ncccc12
",3.1238,0.673470585393,2.233628211547288
"CCS[C@H]1CCCC[C@@H]1NC(=O)N1CCC[C@@H]1CO
",2.217,0.8352082515620001,3.558616623824774
"O=C(Cc1ccc(F)cc1F)NCCOCc1ccccc1
",2.8403,0.793260771018,1.822391489054889
"Cc1ccc(Cl)cc1NC(=O)CSc1cccc(C)c1N
",4.26984,0.626479632573,1.9863038326337603
"N#Cc1ccc(C(=O)O[C@@H](c2ccccc2)c2nccs2)cc1
",3.96118,0.659109248773,2.651599215879415
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ncc(Br)cc2[nH]1
",3.00992,0.515688508075,2.4801553968105154
"CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4ccc(C(=O)[O-])cc4)C3)o2)cc1
",2.1556,0.638557803674,3.0117246189466087
"Cc1cc(F)c(C(=O)c2cccc(C)c2N)cc1F
",3.3948400000000003,0.651623338164,2.126763875651214
"CC(C)(C)NC(=O)c1cccc(NC(=O)CNc2ccc(F)cc2)c1
",3.4046,0.763529821163,1.8566786609258068
"C#Cc1cc(F)c(NC(=O)c2cn3cccnc3n2)c(F)c1
",2.2411,0.739926394032,2.7534620668641754
"COc1cc(CNC(=O)CCc2cccc(F)c2)ccn1
",2.4783,0.887399447685,1.9090866973552456
"COc1cc(OC)c2cc(C(=O)N[C@H](C)C(=O)N=c3[nH]c4ccccc4[nH]3)n(C)c2c1
",2.2507,0.459641707257,3.3413638036994744
"CCC[NH+](C1CCC([NH3+])CC1)[C@H]1CCN(C)C1=O
",-0.9349,0.702522903847,5.581783317142216
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)cs1
",3.6063,0.67527503656,1.929515892376818
"CCCCOC[C@@H]([NH3+])c1cc(C)ccc1C
",2.40314,0.737465745123,3.2042658819320278
"O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CCS(=O)(=O)C1
",1.5783,0.934400593347,2.7756413067361443
"Cc1ccc(C[NH2+][C@H](C)CO)cc1[N+](=O)[O-]
",0.34742,0.572732751096,3.8212944800780684
"COC(=O)Cc1ccc(-c2csc(N)n2)n1C
",1.4463,0.8465255884690001,2.748173619483764
"Cc1ccc(/N=C2/C=C([O-])[C@@H](NO)c3ccccc32)cc1
",2.39352,0.829730205439,3.4668713067361434
"CC[NH2+][C@H](c1ccc(CC)o1)[C@H](C)c1ccccn1
",2.6651,0.863014713247,4.087875809033794
"COC(=O)C1(OC)CCOCC1
",0.355,0.579388420712,2.8298422607085367
"CC(C)c1noc(CCNC(=O)/C=C/c2ccc(F)cc2)n1
",2.7042,0.829374036637,2.25662186835301
"O=C1N[C@]2(COC3(CCN(C(=O)c4ccncc4)CC3)C2)Nc2ccccc21
",2.0285,0.797195563217,4.025919594912436
"CCOC(=O)[C@H]1CCCN(c2nncc(-c3cccc(F)c3)n2)C1
",2.4572,0.801896531137,2.771329854842488
"Cc1cc(=O)[nH]c(-c2cccc(CN3CCN(c4cccc(C)[nH+]4)CC3)c2)n1
",2.19004,0.760325105331,3.1872878865430048
"CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccco1
",0.6579,0.7707949045479999,2.43339381736946
"COc1cccc(-c2noc(Cn3cc(S(=O)(=O)N(C)C)ccc3=O)n2)c1
",1.2055,0.62990466413,2.316324115684175
"C[C@@H](NC(=O)C[NH+]1CCC[C@@H]1Cc1cccc(F)c1)C(=O)N1CCCCC1
",0.9327,0.7877679669550001,4.1699852505298844
"N#CCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1
",2.69448,0.7624958404629999,2.4560787618129325
"CCOC1CC[NH+](Cc2ccc(F)c(OC)c2)CC1
",1.4181,0.881583577975,3.59752586660144
"Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1I
",3.76012,0.4846405103100001,1.9104215296571707
"CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc([N+](=O)[O-])c1
",1.4095,0.57191451915,3.515763298491647
"CC(C)(C)C1CCC2(CC1)[C@@H](C#N)C(=O)N=C(SC/C(O)=N/c1ccccc1)[C@H]2C#N
",5.44876,0.485277230393,4.569213306101394
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccc(N2CCCCC2)cc1
",2.6061,0.8600739251389999,3.890078531861514
"N#C[C@@H]1C[C@H](C(=O)c2ccccc2)[NH+]2C=Cc3ccccc3[C@H]12
",2.39188,0.8661391279809999,4.496301225590639
"Nc1noc(-c2ccoc2)c1Br
",2.2793,0.8154926301119999,3.166670068195168
"C[NH+](C)Cc1cccc(C[NH2+]Cc2ccn(-c3ccccc3)n2)c1
",0.7804,0.673848746472,3.724923793001008
"CC[C@@H](C)NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21
",2.1286,0.763018972362,2.659419801601496
"CCC(=O)N1CCC[C@H]1[C@H]1CCCN1c1cccc(F)c1C#N
",3.06718,0.850840273953,3.188585533946621
"NNc1ccc(Cl)c2ccccc12
",2.7788,0.5356126487990001,1.8133848643539403
"Cc1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1S(=O)(=O)NC(C)(C)C
",0.93502,0.750771939957,3.9138652811730967
"Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2O)cc1
",1.57682,0.8830526388359999,2.628603624834524
"Cc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)Nc2nccs2)o1
",3.22732,0.7415247127169999,2.9024954615913523
"COC(=O)CNC(=O)[C@H](C)N1CC[NH+](C2CCCC2)CC1
",-1.1928,0.660529814428,4.0476906287700425
"CN(Cc1ccccc1)C(=O)[C@@H]1CCC[NH+](Cc2ccccc2F)C1
",2.2792,0.88837118028,3.733015281173098
"CN(C)c1ccccc1C[NH+](C[C@@H]1CCCO1)[C@@H]1CCSC1
",1.822,0.867230454625,4.51795786441009
"CCn1cnnc1CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
",2.6885,0.8718979718179999,2.7175923801868223
"Cc1cccc(SC[C@@H]2CSc3ccccc32)c1N
",4.55882,0.632704992038,3.1098334130452745
"Cc1nc(C)c(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)s1
",2.8687400000000003,0.848222263485,2.172259500822598
"COc1cccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1OC
",2.0955,0.6676786497339999,3.660654461735868
"CCCN1CC(=O)N(CCC(C)=O)CC1=O
",0.0463,0.6836123642820001,2.529564575527223
"O=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@@H]21)c1ccccc1)c1ccccc1Cl
",5.3824,0.677101305625,3.0167167793514427
"CC[C@H](C)N1C(=O)[C@@H](C)NC(=O)C1(C)C
",0.9104,0.7504837018580001,3.692551617241668
"NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccnc(OC2CCC2)c1
",1.3967,0.868308686212,3.108844101935073
"Cc1ccc(-c2ncccc2C(=O)[O-])c(C)c1
",1.72894,0.78919345473,2.39953041162779
"CCC(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)c(C)s1
",2.79792,0.906260712705,2.400559337335641
"CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OC(=O)c1ccc(F)cc1
",3.7675,0.463748745469,2.2336200913926767
"CCOC(=O)CCNC(=O)N1CCC[C@H](C(=O)c2ccc3c(c2)OCO3)C1
",1.9728,0.605856757978,2.708034427362774
"O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CCN1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1
",4.5587,0.318150903432,3.0389171210076023
"CCOC(=O)N(N=O)[C@H](C)CC
",1.9248,0.485752172338,3.446971679473597
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O
",3.3009,0.8436254347650001,3.0904584784596727
"COc1ccc(CNC(=O)c2csc(NC(C)C)n2)cc1
",2.902,0.8539935725769999,1.966360960719001
"COCCCOc1ccc(C(=O)N2C[C@@H](C)Sc3ccccc32)cc1
",4.2429,0.695716871091,2.622467768634463
"COc1ccc(F)c(N[C@@H]2CCOC3(CCCC3)C2)c1
",3.738,0.8877196939920001,3.3179654385564152
"O=C(Nc1nccs1)C1CCN(C(=O)NCc2ccccc2)CC1
",2.7034,0.8913852742139999,1.9824328039900188
"CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
",3.8317,0.631183881075,1.803649426221892
"C[C@@H](CNC(=O)c1ccc(I)cc1)[NH+]1CCCC1
",1.0882,0.786099588822,3.9912089946488307
"O=C([O-])C1CCN(C(=O)CCN2C(=O)[C@H]3Cc4ccccc4CN3C2=O)CC1
",-0.2459,0.689364970108,3.202532816166247
"COC(=O)Cc1ccc(OCC(=O)N2CCCC2)cc1
",1.4033,0.771469646038,1.7441255119906283
"CCCCc1[nH]cc([C@H]2CC(=O)N[C@@H]3[C@@H]2C=NN3Cc2ccco2)[nH+]1
",1.8118,0.8449352502259999,5.1269273464031375
"CCS(=O)(=O)C[C@H](C)[NH2+][C@@H](C)Cc1ccc(F)cc1
",1.1433,0.828321714945,3.8479516763037775
"CC1(C)OC(=O)C(C/C=C/c2ccco2)C(=O)O1
",2.1352,0.6092154676420001,3.0823901952226835
"Cc1cc(C)n(C[C@H](C)CNC(=O)c2ccc(C#N)cc2)n1
",2.43772,0.920658221582,2.6135442086861933
"C/[NH+]=C(/NCC(C)C)N1CCC[C@@H](C)C1
",0.0303,0.513531504306,3.759681217865865
"C[C@H](Sc1nc2ccccc2s1)C(=O)c1ccccc1
",4.6598,0.495246082975,2.310401359679496
"Cn1ccnc1S(=O)(=O)CC(=O)N1CCC[C@H]1c1cccs1
",1.619,0.855755529997,3.145615509991972
"O=C(CN1CCCCCC1=O)NCCc1ccc(C(F)(F)F)cc1
",2.7667,0.8894376077159999,2.032526948651329
"O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1[nH+]cccc1[O-]
",2.5164,0.381758079972,3.2960509810440577
"CC(C)c1cc(C(F)(F)F)n2nc(C3CCN(S(=O)(=O)C(C)C)CC3)cc2n1
",3.7891,0.734945389596,2.962620467739587
"COc1ccc(CC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1C
",3.3823199999999995,0.425667648199,2.358628991032909
"CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)c2)cc1
",3.4647,0.635751594115,1.9701292742416747
"[NH3+]C1C[C@@H]2CC[C@H](C1)N2c1ccc2nccnc2n1
",0.7665,0.831421779401,4.8775457787113385
"CCn1nc([C@H](C)C(=O)NCCc2nc3cc(C)c(C)cc3[nH]2)c2ccccc2c1=O
",3.37194,0.493394147704,3.037975474787008
"CC(C)(CNC(=O)c1cc(F)cc2[nH]cnc12)c1ccccc1
",3.4096,0.759905327535,2.365010305518213
"C[C@H](Sc1nncn1C)C(=O)N1CCN(c2ncccc2F)CC1
",1.1786,0.7812236115539999,2.8666897210632225
"C[C@H]1CC[C@@H](C)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
",4.2473,0.576241639639,3.04190546518866
"COC(=O)N/N=C1/C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.1545,0.6934133316940001,4.679931355779943
"C[C@@H](C(=O)NCCc1ccc[nH]1)c1c(F)cccc1F
",2.7553,0.862827605425,2.9135902948822245
"O=C(NCCNc1ccc(-n2cccc2)nn1)c1ccncc1
",1.5042,0.680707929384,2.3804592299874088
"Cc1nc(C[C@@H](C[NH3+])c2ccc(Cl)cc2)sc1C
",2.9815400000000003,0.910396585382,3.4006772661420435
"C[NH+](C)[C@@H]1CC[C@H]([NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)C1
",0.6542,0.758063083985,5.1544633932562425
"Cc1nc2sccn2c1C(=O)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1
",4.49852,0.411725406704,2.391823513503949
"Cc1cc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)no1
",3.06272,0.760059861594,2.204520601376199
"COc1cccc(/C=N/NC(=O)C[C@@H](C)O)c1
",0.9162,0.598359183282,2.5155526314833203
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2Cl)s1
",1.32854,0.6754728639300001,4.037399930123156
"CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCC(C)CC1)N(c1cccc(Cl)c1C)C2=O
",4.1356199999999985,0.616478194421,3.2529425921476136
"CC(C)Nc1cccc(CNC(=O)N(C)CCN2CCOCC2)c1
",1.9805,0.804780341021,2.2282162881529146
"N#CCCCCNC(=O)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",4.33458,0.716363544741,3.1583340723818885
"O=C1[C@H]2CCC[C@@H]2N1CN(C1CC1)[C@@H]1CCS(=O)(=O)C1
",0.6063,0.7268650187360001,3.8940730361312528
"CC[C@@H](C)[NH+](CC)CC[C@H](N)c1cc(F)cc(F)c1
",2.0580000000000003,0.784594838197,4.506069565001244
"CCNc1nc(NCC)nc(Nc2ccc(C)c(C)c2)n1
",3.09564,0.747980663457,2.227257701266588
"COc1ccc(Br)cc1S(=O)(=O)N1CCCC[C@H]1C
",3.0208,0.834523494593,2.443598464148017
"CC1CC[NH+](C[C@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)CC1
",1.49048,0.8780995088920001,3.7364064065368665
"CCOC[C@@H](C)Nc1ccc(C(=O)N(C)C)cn1
",1.6203,0.841651527466,2.6995433006789344
"Cc1cccc(-n2ncc3c(O)nc(SCC(N)=O)nc32)c1C
",1.71534,0.5616475131809999,2.525534724896911
"CC(C)[C@@H]1C[NH+](CC(=O)NC2CCCCC2)CCS1
",1.0916,0.821387202969,4.55725529621328
"Cc1csc(-n2nnc(C(=O)Nc3cccnc3Cl)c2C)n1
",2.64134,0.7415209701109999,2.4884801810080965
"NC(=O)CSSCC(N)=O
",-0.6616,0.452834184265,3.1037545737761043
"C[C@H]1[NH2+]CCC[C@H]1N1C(=O)Cc2ccccc2C1=O
",0.3258,0.7556708673360001,4.04991683467482
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1
",0.61488,0.8733530605550001,2.834566611383193
"Cc1ccc(Cl)c(OS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1
",4.26882,0.53764598149,2.3326294961415552
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[C@H]1C=CCC1
",3.7014,0.735669818231,3.0442859203061694
"CC1(C)CC(=O)C(C)(CCc2ccccc2)C(=O)C1
",3.5837,0.7572917036839999,2.5743098902700794
"COc1cc(C#N)ccc1OC(=O)c1c(C)noc1C
",2.39092,0.629856925995,2.200460690496332
"CC(C)c1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)n[nH]1
",1.9641,0.79441347804,3.5047880247220853
"C[C@H]1CN(CCn2cc[nH+]c2)CC[C@@H]1[NH3+]
",-0.7455,0.732908723422,5.396222297968531
"Cc1cc(-c2cccc(-c3cc[nH]n3)c2)ccc1NC(=O)c1cccnc1
",4.69942,0.533228656796,2.3504061955283824
"CC(C)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1
",0.7234,0.35618094976099995,2.9282543584879903
"COc1ccccc1OCCn1c(-c2ccccc2)noc1=O
",2.5909,0.697868864386,2.0006272586225133
"CCOc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc1
",3.59744,0.750479138599,2.1862359714108326
"C[P@@](=O)(Nc1ccccc1Cl)Oc1cccc(Cl)c1Cl
",5.9606,0.6838299325920001,2.850470894282825
"C[C@@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)NC1=O
",2.2697,0.4880374742,3.1316446029028158
"COc1cccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2=O)c1
",4.3779,0.354479551416,2.286875220443555
"CC[C@]1(C(=O)[O-])CCC[NH+]([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",-0.8328,0.768226521107,5.445883869350867
"Cc1nc(C)c(CC(=O)NCC(C)(C)c2ccccc2Cl)c(=O)[nH]1
",2.6766400000000004,0.8692327304009999,2.565021443043271
"CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(CO)n1C1CC1
",2.002,0.7451297174089999,3.1225729378464413
"CCc1nn(C)cc1C[NH2+]Cc1ccc(NC(=O)C(C)C)cc1
",1.8406,0.824205008745,3.1544897729738333
"C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC([NH+]2CCN(c3ccccc3)CC2)CC1
",0.6509999999999999,0.771575821713,5.994233699967473
"COC(=O)NCC(=O)N1CC=C(c2cc(C)cc(C)c2)CC1
",2.27514,0.933441256951,2.3759798515121044
"C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1O
",3.0361,0.664797634413,2.8374846549304653
"Cc1ccc(I)c(C(=O)N[C@H](C)c2nc(-c3ccccc3)cs2)c1
",5.2141199999999985,0.536221370938,2.579428861334716
"COc1cccc(CN2CCC[C@]3(CC[NH+](C(CO)CO)C3)C2)c1
",-0.0808,0.701315534124,4.61823553863493
"CCc1cc2ccccc2c(=O)n1CC(=O)[O-]
",0.3138,0.779742439449,2.618747432904387
"COc1ccc(F)c(N[C@H](C[NH3+])c2cccc(C)c2C)c1
",2.8462400000000003,0.8825582557070001,3.056934755012005
"CCC(CC)[C@@H](CNC(=O)c1[nH]nc(C)c1Br)N1CCOCC1
",2.34742,0.7545125732119999,3.303109190047038
"C#CCN(CC#C)Cc1cc2ccccc2nc1OC
",2.3118,0.776082444665,2.760263163812491
"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1
",3.9446,0.662223892953,2.7464566983533345
"CCOc1ccccc1CN1C(=O)/C(=N\O)c2ccccc21
",2.8104,0.69229683772,2.0790662143296146
"Cc1cc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)no1
",2.67072,0.591199387832,2.3431874215212254
"Cc1[nH+]n(C)c(N(C)C)c1CN[C@@H]1CCCOc2ccc(F)cc21
",2.35622,0.934877375182,3.809278010385841
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3cccc(Cl)c3F)C2)c1
",3.3296,0.750375900055,2.8653949418371827
"CCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
",3.26162,0.7083682520899999,1.8346242032096107
"COc1cc2nc(CN(C)Cc3ccccc3Br)[nH]c(=O)c2cc1OC
",3.3348,0.6532720175410001,2.2935641575353145
"CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl
",4.7356,0.614049168956,2.2520871926072523
"CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(NC(=O)C2CC2)c1C
",4.44804,0.72790846466,2.4487496481419946
"CS(=O)(=O)[N-]c1ccc(C2=NN/C(=N\c3ccccc3)SC2)cc1
",3.3796,0.8891347357089999,3.686623439441524
"CCO[C@H]1C[C@H](NC(=O)N[C@@H]2CC[C@H](SC)C2)C12CCCC2
",3.3075,0.800478360522,4.5536640165274145
"COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccccc1F
",-0.9481,0.723516773673,3.5158745671176685
"COC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1
",3.68892,0.7147304250579999,1.884806815808279
"O=C([O-])c1cc(-c2ccc(F)c(C(F)(F)F)c2)cnc1O
",1.9756,0.865275182657,2.8632147742783225
"CC(C)OCc1cccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)c1
",5.0245,0.6854344862389999,3.113801009932298
"O=c1c(Cl)cc(C(F)(F)F)cn1C[C@@H](O)COc1ccc2ccccc2c1
",4.1136,0.677843706676,2.747573648141996
"CC(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCC1=O
",2.7551,0.7557395756119999,3.0946097786806788
"Nc1nc(Oc2ccc(F)cc2Br)ccc1[N+](=O)[O-]
",3.2659,0.6781842024070001,2.3230767541754047
"CN1CC(=O)N(CCCC(=O)Nc2ccccc2N2CCCC2=O)C1=O
",1.4261,0.78708283128,2.3301180036891616
"CC[C@H](C)[C@H](C(=O)Nc1cc(C(N)=O)sc1C)c1ccccc1
",3.92382,0.814036651443,3.062986785003256
"O=C([C@H](O)c1ccccc1Cl)N1CCN(c2ccccc2Cl)C(=O)C1
",2.9022,0.8849521333339999,2.6667641972058918
"COC(=O)[C@]1(F)CCN(C(=O)[C@@H](C)Oc2cccc(F)c2)C1
",1.7066,0.800432728555,3.2557174021832136
"CCc1noc(CC)c1CC(=O)N(c1ccc(C)cn1)C1CCCCC1
",4.41122,0.7369718024169999,2.8868812566154283
"CCOCC(=O)Nc1ccc(Oc2cccc(C)c2)cc1
",3.76232,0.852844600765,1.6876197742783234
"CCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",0.6582,0.8385751419499999,1.8298693402815258
"C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](C(F)(F)F)C1
",3.12648,0.846073894405,3.0335604113768837
"CCCNC(=O)N[C@H]1CC(=O)N(CCc2ccccc2)C1
",1.5392,0.8420177692440001,2.4462828451976826
"O=C(NCCCn1ccc2ccccc21)c1scnc1C1CC1
",3.7953,0.6796722303820001,2.5129266845697007
"CC(=O)NC[C@H]1CCCN(C(=O)CCC2CCCCC2)C1
",2.7216,0.8432190140989999,2.5463051528899907
"COc1ccc(NC(=O)NCc2cccc(C)c2)cc1N1CCCCC1=O
",3.84222,0.816861926328,2.0072768109888703
"C[NH+]1CCN(C(=O)Cl)CC1
",-0.8245,0.383463977119,4.961238597444744
"O=C(C[C@H](O)c1cccc(F)c1)N[C@H]1CCN(c2cccc(Cl)c2)C1
",3.2977,0.842862609525,2.861957372180683
"CC[C@@H](Cc1ccccc1)NC(=O)N[C@H]1CCCC[C@@H]1[S@@](=O)CC
",3.3867,0.7763306492640001,3.6103568823919283
"NC(=O)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
",0.0563,0.783124870177,3.297155808664699
"O=C(N[C@H]1CCC[C@@H](C2CC2)C1)N[C@@H]1CCC[C@@H]1CO
",2.4154,0.7404228403640001,3.5106467325692448
"CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1
",2.15462,0.889299051332,2.6242906804316544
"CC(C)(O)CC[NH+]1CCC[C@H]1C1CC[NH2+]CC1
",-0.8319,0.61939967345,6.119559472990858
"Cc1nn(-c2ccccc2F)c2ncc3c(c12)C(=O)N(c1ccc(C(C)C)cc1)C3=O
",4.79202,0.432231795432,2.4541721386156614
"Cn1cc(NC(=O)[C@H]2CCCc3sccc32)c(-c2ccccc2)n1
",4.2072,0.747301068365,2.8850180727115737
"CCC[C@H]1CN(C(=O)c2cnn(CC(C)C)c2CC)CCO1
",2.7426,0.807428505984,3.055413565558827
"CCC[C@@H]1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC[NH2+]1
",1.7959,0.6705120439710001,3.8230576025745333
"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)[C@@]2(C)CC2(Cl)Cl)c1
",3.8713,0.7351729381479999,2.9901750033422942
"O=[N+]([O-])c1cn(CCOC2CCCCCC2)cn1
",2.5307,0.458295981035,2.5838166094238666
"CCc1ccc(C(=O)N2C[C@@H]3C[NH2+]C[C@H]3[C@@H]2CC)o1
",0.8858,0.893575221384,4.588775598183748
"Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1
",3.10562,0.621018219376,2.1180915452487614
"O=C(NCc1ccccc1CN1CCCC1=O)c1ccc(OC(F)F)cc1
",3.3404,0.793856495483,2.0805301576422166
"O=C1CCc2cc(OC(=O)/C=C/c3ccccc3OC(F)F)ccc2N1
",3.7915,0.48603491024,2.4202696142037863
"CCN(CC)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1
",1.04718,0.79693207077,2.1383142248277736
"CC(C)CCOc1ccc(CCl)nc1
",3.2453,0.6897665939830001,2.1999373904258657
"CCc1nn(C)cc1C(=O)NCC1(S(C)(=O)=O)CCOCC1
",0.3061,0.858737127471,3.192113357186757
"Cc1ccc(C)c2c1NC(=O)[C@H]2CC(=O)NCc1n[nH]c(-c2ccccc2)n1
",2.83074,0.633959766646,3.190525615582022
"COc1cccc(-c2noc([C@@H]3CN(C(=O)c4c5c(nn4C)CCCC5)CCO3)n2)c1
",2.5712,0.6348990277090001,3.2120406206756016
"CCOc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)ccc1OC(=O)c1ccccc1Cl
",4.2068699999999986,0.395690060142,2.8379411161898105
"C[C@@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1ccc(N2CCCCCC2)cc1
",3.4723,0.701009248259,3.281966407982392
"CO[C@@H]1CCC[C@@H]([NH2+]C2C(C)(C)C2(C)C)C1
",1.942,0.786208518253,4.534036146718415
"Nc1nc2cccnc2n1CCOc1ccccc1
",2.0925,0.7770566475640001,2.0306220204475953
"Cc1ccc(CCC(=O)NCC(=O)N2CCC(C)(C)C2)cc1
",2.30232,0.908582022505,2.086924366013994
"O=C(c1ccccc1Cl)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccco4)c3n2)C1
",3.2414,0.51201567228,3.111589851444833
"CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1ccccc1F
",3.5915,0.642350500083,2.3905006581942967
"Cc1ccc(CNC(=O)COc2ccc3ccccc3c2)n1C
",3.18192,0.775060306621,2.0462467659808268
"Cn1cc(C(=O)Nc2ccc(OC(=O)c3cnc(-c4ccccc4)nc3)cc2)cn1
",3.3486,0.400557653052,2.1706480380432325
"Nc1ccccc1C[NH+]1CC2(CCC2)C1
",0.8376,0.696376200566,4.0339713545584415
"Cc1nc(Nc2ccccc2O)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
",3.91032,0.3942450625060001,2.4474195843003312
"COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2OC)c(OC)c1
",3.1184,0.833282199859,2.1387106165856107
"COC(=O)C[C@@H]1CN(C2CCCCCCC2)CCO1
",2.3632,0.7379382855069999,2.680250196262058
"Cc1nc(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc1C
",4.53524,0.80558257648,2.110451312739862
"CC1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1
",3.3063,0.7711076622859999,2.3015404206377497
"Cn1nnnc1SCC(=O)N[C@H]1CCSc2ccc(F)cc21
",1.7946,0.862577165781,2.9731077467874343
"CC[C@@H]([NH2+][C@H](C)c1ccc(-n2ccnn2)cc1)c1ccc(N(C)C)cc1
",3.109,0.703127793802,3.887020249636832
"CCC[C@](C)(CO)NC(=O)Nc1cc(Cl)ccc1SC
",3.7345,0.6805907614390001,2.9716060457979747
"CCOC(=O)c1ccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])cc1
",3.2954,0.459654434618,2.1861421456542054
"CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1
",1.9563,0.7147113841030001,2.195962456496627
"CNC(=O)N1C[C@@H](c2nc(-c3cccnc3)no2)C2(CCOCC2)C1
",1.6669999999999998,0.898703546804,3.901878452830956
"CCCn1cc(/C=C2/C(=O)N(c3cccc(OC)c3)C(=S)N=C2[O-])c2ccccc21
",3.5338,0.458519410393,2.842856114186153
"CCCNC(=O)C[C@@H](C[NH3+])N1CC[NH+](C)[C@H](C)C1
",-2.268,0.533478115887,5.2484385223047285
"CCOC(=O)Cc1csc(NC(=O)c2ccc([O-])nn2)n1
",0.3646,0.810146790915,2.8155737377724552
"CC[C@H]1CCC[C@@H](C(=O)[C@@](C)(CC)N2CCOCC2)C1
",3.2728,0.761421157475,3.6905123218455382
"CC(C)NC(=O)CN(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
",1.3221,0.797674475482,2.3207462588010763
"Cc1nnsc1C(=O)NCCc1ccccc1
",1.81902,0.902419294542,1.937720898952016
"Cc1ccccc1[C@H](O)CNC(=O)N[C@H]1CC[NH+](CC2CC2)C1
",0.39482,0.626550793363,4.33234638818533
"CCc1ccc(NC(=O)C(=O)N2CCCC2)cc1
",1.8099,0.814651946557,1.753870629611825
"Cc1cccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1
",5.165019999999998,0.62569088356,2.5083435253414184
"Cc1nnc2n1CCC[C@H]2NC(=O)NCc1ccccc1C[NH+](C)C
",0.5653199999999999,0.7569802878630001,3.7026884349399887
"Cc1ccc(OCCNC(=O)COc2cc(C)cc(C)c2)cc1
",3.18586,0.78703175619,1.7826410747489805
"CC(C)(C)[NH2+]Cc1cc2ccccc2nc1O
",1.8023,0.833556958521,3.2319552888782
"Cc1n[nH]c(SCC(=O)N2CCOC[C@H]2C)n1
",0.45252,0.8117725839650001,3.3866350373753
"C[C@@H](Cc1nc2ccccc2s1)NCc1ncn(C)n1
",2.1456,0.7837206819939999,3.1391605108731313
"CC(=O)Nc1ccc(SCCOc2ccccc2C)cc1
",4.12452,0.6194464071060001,1.7788059281244766
"COc1ccc(OCC(=O)Nc2nc(-c3cc(C)ccc3OC)cs2)cc1
",4.15322,0.636967070426,1.9297203674324253
"CCc1c(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cnn1-c1ccc(F)cc1
",1.138,0.751423139024,2.3729861660412834
"Cc1cc(NC(=O)COc2ccccc2C=O)ccc1N1CC[NH+](C)CC1
",1.15972,0.760919361353,3.0328650227770826
"CCN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)c1ccccc1F
",0.9681,0.89613941331,3.8033346866341797
"COc1ccc2nc3oc(C(=O)N[C@@H](C)CCc4ccccc4)cc3cc2c1
",4.7407,0.505941470198,2.696543094214501
"Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1
",3.47102,0.689280922795,3.1902902235533284
"C[C@@H](Oc1ccccc1Cl)C(=O)OCC(=O)N1CCCC1
",2.2729,0.784403541284,2.334027265015152
"CCOc1ccc2nc(SC(C)C)[nH]c2c1
",3.4621,0.8082666591230001,2.1801423215021782
"COCCOc1ccc(NC(=O)c2nc(C)n[nH]2)cc1
",1.39062,0.786427198071,2.322333609156619
"CC1CC[NH+](Cc2csc(NC(=O)CSCc3ccco3)n2)CC1
",2.4228,0.790081370509,3.6079771995944134
"O=C([O-])Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21
",3.3166,0.672370129279,2.9400141048482773
"O=C1NCCN(Cc2cc(F)c(F)cc2F)[C@@H]1c1ccccc1
",2.777,0.87704223555,2.7372066308754395
"CCCc1cc(C(=O)N[C@@H](CC)c2nc(C)no2)[nH]n1
",1.93472,0.845437494658,3.2667463388382685
"CCNC(=O)c1cccc(NC(=O)c2cc(Br)c(OCC)c(OC)c2)c1
",3.8584,0.6894714991740001,1.9330371817713523
"COc1ccc2nc(NC(=O)c3ccc(COc4ccccc4C#N)o3)sc2c1
",4.60088,0.4811628888440001,2.2686363500926543
"Cc1ccc(F)cc1[C@@]1(O)CCCS[C@H]1C
",3.23722,0.800055510006,3.6045523804846473
"CCn1ccnc(N(C)CC(=O)NC(C)(C)C)c1=O
",0.6141,0.883103677339,2.5398932512168244
"CC[NH2+][C@@H]1[C@H](CN2CCn3cc[nH+]c3C2)CCC1(C)C
",0.5059,0.8732398221200002,5.490319314072104
"O=C([O-])COCCNC(=O)C1CCCC1
",-0.9407,0.607191388147,2.542128723199521
"COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)[C@H](C)c4ccon4)c3C3CC3)ncc1CC2
",4.1351,0.401656894285,3.500938364477917
"COc1cc(CN2CCO[C@H](C#N)C2)cc(Br)c1O
",1.88768,0.92406330912,3.1266094890447462
"COC(=O)Nc1cccc(OCc2nnc(-c3ccc(C#N)cc3)o2)c1
",3.3655800000000005,0.7365082661040001,2.1660485663867384
"Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1
",4.72582,0.6270400330100001,1.9134791422957989
"Cc1ccc(-c2nnc(C[NH+]3CCCC[C@@H]3CNC(=O)OC(C)(C)C)o2)cc1
",2.50712,0.822803375004,4.055417500077813
"O=C(Cn1cc(C(F)(F)F)ccc1=O)NNC(=O)c1c[nH]c2ccccc12
",1.8096,0.6110076562919999,2.3354650387610985
"CC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccc4cccnc34)cc12
",4.60124,0.488422216485,2.3953430476212425
"O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CC=CCC1
",4.5905,0.780517212501,2.4257490617225645
"O=C(NNC(=O)c1ccccc1Cl)c1ccc(COc2ccc(Cl)cc2)cc1
",4.6472,0.570241112404,1.7542779292780466
"C1=NC2=NC=N[C@@H]2C(N[C@H](CCn2cc[nH+]c2)c2ccccc2)=N1
",1.2726,0.8945723440610001,4.848983387448012
"C[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O
",1.9073,0.722220103247,2.920091440077284
"CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)NC1CCCCC1
",4.2707,0.6848492833490001,2.9023982122208043
"O=C(C[C@H]1OCCc2ccsc21)N1CCOC[C@H]1CCO
",1.3618,0.92192419634,3.705086669211728
"CCN(CC(C)C)S(=O)(=O)c1cc(N)ccc1Cl
",2.5888,0.845739450713,2.1702560151899513
"CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)[C@@H]2SC1
",0.1297,0.710625382032,4.035157124927652
"COc1ccc([C@H]2CC(=O)c3cnc4c(-c5ccc(Cl)cc5)c(C)nn4c3C2)cc1OC
",5.28802,0.410097718242,2.9450485833913724
"CCOc1ccc(F)c(C(=O)Nc2c(C)cc(N(C)C)cc2C)c1F
",4.29864,0.839822939406,2.2703821202179744
"O=C1CCN(Cc2cc(F)cc(C#CCO)c2)CCN1
",0.4914,0.788813573637,2.5449481840554053
"COc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc[nH]3)C2=O)cc1
",1.3323,0.874272053934,3.0244387078850767
"Cc1noc(CN2CCOC[C@@H]2C2CC2)n1
",0.98882,0.775358903301,3.1042445228563205
"C[C@@H]1C[C@@H](C)C[NH+](CCCSc2ccccc2)C1
",2.7296,0.6296096747959999,4.25248597986411
"CCC[NH2+][C@H](COC)[C@H]1CCCc2ccccc21
",2.0949,0.8227925014730001,4.033349293473577
"CCCOc1ccc(C=O)cc1OC
",2.2965,0.6756523836139999,1.7294876862838535
"CC(C)(C[NH+]1CCC(Nc2ccccc2)CC1)S(C)(=O)=O
",0.969,0.864122072331,3.591483673482568
"CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CC(c4ccc(Cl)s4)=NO3)c2)n1
",3.8459,0.6243544376210001,3.272526101801104
"NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1
",3.5596,0.468311530296,2.1636992563517867
"CCCN(CC)[C@H](C[NH3+])c1ccc(C)o1
",1.60292,0.7833233460250001,3.666499979591944
"Fc1cc(F)c(F)c(CN[C@H]2CCc3sc(Cl)cc32)c1F
",4.735,0.603156816778,3.3352591581950293
"CCc1nn(C)cc1CNC(=O)NCC[NH+]1CCC[C@@H](C)C1
",0.0965,0.71645623727,4.535882315334577
"CC(C)(C)c1ccc2oc([C@H]3CCCCC[C@@H]3[NH3+])nc2c1
",3.7835,0.787106203778,3.654234197371258
"CC1(C)CCC[C@]12C(=N)NC(=O)N2CC1CC1
",2.34777,0.758847546162,4.403793459465226
"COc1ccc(CN(C(=O)NCc2ccc(C)cc2N(C)C)C2CC2)cc1
",3.94382,0.778659046918,2.1962576541457146
"O=C([O-])[C@@H]1CCCN(C(=O)c2c(F)cc(Br)cc2F)C1
",1.3294,0.820105960704,3.1238829688748986
"CC[C@](C)(NC(=O)c1cncc(C)c1)C(=O)OC
",1.4615200000000002,0.82958312003,2.7945386892189656
"CC[C@H](NC(=O)c1cnn([C@@H](C)CC)c1C1CC1)c1nccs1
",4.0691,0.800588880584,3.4935292987395217
"COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
",4.0979,0.494338987582,2.4210091219211822
"COc1nn(C)cc1C(=O)NCC1CCN(C(=O)c2cccnc2SC)CC1
",1.8278,0.745479972797,2.5270846624815526
"Cc1cccc(NNC(=O)c2cc[nH]n2)c1
",1.47502,0.687113903004,2.5966511509336168
"O=C(Nc1ccc(Cl)nn1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1
",4.0828,0.515280561829,2.131249863684035
"C/[NH+]=C(/NCCOC)N1CCN(c2ccc(F)cc2)CC1
",-0.7499,0.455377331247,2.7959166973552474
"COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)[O-]
",1.1684,0.578910213203,2.514496433330605
"CC1(C)C[C@@H](NC[C@@H]2CCCN(c3ncccn3)C2)C[NH+]1Cc1ccccc1
",1.9186,0.8085526009,4.170245769052976
"Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@H]3CCCNC3=O)cc12
",2.54292,0.7405094229100001,2.8839346393850978
"O=C([O-])c1ccc(N2CNC(c3ccccc3)=NC2=S)cc1
",1.1489,0.872404505083,2.9870969835603844
"CCN(C(=O)C1CC=CC1)c1ccc(F)c(F)c1
",3.2839,0.7420080005490001,2.4694015798380686
"Cc1nc(NCC[C@H]2COc3ccccc3O2)c2c([nH+]1)CC[NH2+]CC2
",0.50812,0.866007230834,4.591221874663568
"CCCc1[nH+]n(C)c2c1NC[C@](C)(CC)N2
",1.7978,0.826097004986,4.942480567246711
"C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl
",3.8567,0.292785604165,2.500538884914944
"O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1F
",3.8868,0.757066928873,2.150522691943161
"CCS(=O)(=O)CCN1CCc2ccc(Cl)cc2C1
",2.1328,0.854469207874,2.2470905029149915
"CCC1(CC)NC(=O)N(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1=O
",3.0704,0.77287656557,3.0138570615411258
"Cc1ccc(NC(=O)C[C@@H](C(=O)[O-])[C@@H](C)c2ccccc2)cc1Br
",3.25592,0.811356911109,3.1574027930424187
"CCC1(CO)CCN(C(=O)C2C[C@@H](C)O[C@H](C)C2)CC1
",2.2011,0.8661203484469999,3.496301308919362
"Cc1cc(C)c(CN2CCC[C@H](c3nncn3C3CC3)C2)c(C)c1
",3.91786,0.826173776883,2.9882508070360743
"Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)NCCCc2ccccc2)CC3)no1
",3.39232,0.5781931327759999,2.4504644836665737
"C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCCC3
",3.2392,0.421312673078,2.639735690751994
"C[C@@H]1CCC[C@H](C[NH+]2CCC[C@H]([C@@H](C)O)C2)C1
",1.4884,0.774894369966,5.111243313140987
"Cc1cccc(C)c1OCC(=O)Nc1nonc1-c1ccc(Br)cc1
",4.13344,0.667969003402,2.2202854723629915
"Cc1cccc(C[NH+]2CCCC[C@@H]2C(=O)N2CCC(C(N)=O)CC2)c1
",0.65632,0.857580003542,3.975285649537128
"O=C([O-])CC1(NC(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)CCC1
",-1.3189,0.712324868599,4.891418576035034
"O=C1[NH+]=N[C@@H](S)N1C[C@@H]1CCCO1
",-0.6528,0.609560697721,4.852491632843119
"C=CCC[C@@H](C)[NH+]1CCN(c2ncnc3sccc23)CC1
",1.7509,0.8609504367149999,4.3074064643654
"CC(=O)N[C@@H]1CCC[NH+](CCCS(=O)(=O)c2ccc(C)cc2)C1
",0.34222,0.803207218715,4.068573048739521
"Cc1cccc(C(=O)NN2Cc3ccccc3C2)c1F
",2.79472,0.904122610816,2.3006461597639074
"CN(C)c1cccc([C@H]2CCC[NH+]2CCCCCO)c1
",1.635,0.7479438291399999,4.352199476015423
"CC[C@H](C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O
",1.2246,0.608512514308,2.6296503048291133
"CCc1ccc(C2=CC[NH+](Cc3nc(-c4cccnc4)no3)CC2)cc1
",2.5662,0.7689705626600001,3.7329459469964057
"COc1ccc([C@H]2CCCN2C(=O)NCCCNC(C)=O)c(OC)c1
",2.0765,0.741970630564,2.5801169444586383
"CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C2=O
",2.226,0.7917514446960001,2.7550986689929484
"Cc1nn(-c2ccc(NC(=O)[C@@H]3CC(=O)N(C(C)C)C3)cn2)c(C)c1Cl
",2.73294,0.8860175750429999,2.924641119429607
"N#Cc1ccc(F)c(CN[C@H]2CCOc3c(Cl)cccc32)c1
",3.96418,0.899657210024,2.860808845688533
"CC(C)[NH+](CCO)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
",0.1448,0.687926409242,3.824988036200884
"Cc1ccccc1-c1noc([C@@H](C)NC(=O)[C@@]2(C)CCCO2)n1
",2.79132,0.932716792605,3.295891096076799
"COc1ccc(Br)c(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1
",3.5311,0.757643719856,1.8562162911216973
"Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O
",0.9157,0.544019450997,2.4600580839143884
"CCn1c(C)cc(C(=O)NCC(=O)NCC(C)C)c1C
",1.62684,0.838155320845,2.071064416581569
"C[C@]12CCC(=O)N1[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])CS2
",-1.8479,0.6820736880030001,4.380429618338721
"CC(C)[C@H](C(=O)N(C)Cc1ncnn1C)[NH+](C)C
",-1.0574,0.7664746382430001,4.1788324085315685
"COc1ccc(Br)c(C(=O)N[C@H](C)c2ccncc2)c1
",3.3437,0.915089058277,2.3588515586184884
"Cc1cccc(CN(C)c2ccc(C[C@H](C)[NH3+])cc2F)n1
",2.33842,0.918538600435,3.252003190025268
"CC(=O)[C@@H](NC(=O)CSc1cc(Br)ccc1N)C(C)C
",2.8532,0.600809788875,2.770028445410942
"COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cc(C)no1
",2.36132,0.66408897547,2.8231033242553565
"C[C@]1(c2ccco2)NC(=O)N(CCOCCO)C1=O
",0.0555,0.577350812848,2.988244612411945
"COc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)cc1OC
",4.7076,0.658847189374,2.653837992440584
"CNC(=O)O/N=C(\C)[C@H](C)SC
",1.4698,0.420430380641,3.7176461211609437
"N#Cc1ccc(NC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
",3.80658,0.81595734373,2.0886591053861405
"Clc1cccc(C2(NCc3nc4c(s3)CCC4)CC2)c1
",4.0641,0.887149369134,2.684480516876848
"CC(C)N(C)C(=O)NCc1ccccc1CN1CCCC1=O
",2.3588,0.908413827754,2.23440633322711
"O=C(NCc1ccccc1F)Nc1cnn(CC[NH+]2CCCCC2)c1
",1.4127,0.7482994013969999,3.3399298452388138
"CC[S@](=O)Cc1csc(COc2ccc(C)cc2)n1
",3.29912,0.806341554455,2.8475417580336195
"COCCn1c([O-])c(C(=O)COc2c(C)cccc2C)c(C)c(C#N)c1=O
",1.62694,0.6929996289110001,2.8686294391825946
"CC[C@@H](C(=O)Nc1ccccc1)n1c(=O)c(N(C)C(C)=O)nc2ccccc21
",2.969,0.732548276489,2.784370970611608
"COc1cc(C)cc(C[NH+]2CCN(c3ncccc3F)CC2)c1O
",1.14842,0.8930654014239999,3.4884015822705603
"COc1ccc([C@H](O)c2cnc(C(C)C)n2C)cc1OC
",2.6424,0.916281656002,2.8388527642260217
"O=C(Nc1cccc(F)c1F)c1ccncc1F
",2.7512,0.887645833335,1.9628095798380687
"COc1cc(C)c(NC(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)cc1OC
",-0.34748,0.753244937569,3.9413543046077764
"Cc1nnc2ccc(N3CCOC[C@@H]3CC(C)C)nn12
",1.68402,0.8597228625409999,3.186938704367476
"Cc1ccc(NC(=O)C[C@@H](C)[NH2+]CCC2=CCCC2)c(C)c1
",3.08434,0.737845392472,3.559863400810829
"CC(C)CN(C)S(=O)(=O)c1cc(C(=O)[O-])n(C)c1
",-0.3349,0.7612204989010001,2.941894355757801
"CCC(C)(C)c1ccc(C[NH2+][C@@H](C)CC(N)=O)cc1
",1.7015,0.7787744381020001,3.6502814262085814
"C=C1c2ccccc2C(=O)N1CCC(=O)N1CCOC[C@@H]1C1CC1
",2.1406,0.854732115672,2.981906010655983
"CC(C)(NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc([N+](=O)[O-])cc1
",2.5136,0.683315090767,4.270225763441855
"Cc1c(CN2CCCN(c3ncccn3)CC2)cc(C#N)n1C
",1.7075,0.870269336913,2.5369754373094993
"Cc1cc(C)n(C[C@@H](C)CNC(=O)Cc2cc(C)on2)n1
",1.7913599999999998,0.886296616204,2.915458097187072
"CCCOc1ccc([C@H]([NH3+])CC(=O)[O-])cc1
",-0.1016,0.753646295398,3.53588126654741
"Cc1ccc(-n2ccnc2)c(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)c1
",2.12112,0.853406816348,3.0198338400449414
"CCOC(=O)c1ccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cccc(C)c32)cc1
",4.19624,0.5601713741009999,2.2582879984443025
"CC(C)n1c(CCNC(=O)c2cc(F)cc3[nH]cnc23)n[nH]c1=S
",2.50949,0.6171537281130001,2.8660840095009235
"COC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)c1
",4.1259,0.573378566318,2.0429164954799544
"CC(C)C1(C[NH2+][C@H](C)c2nccs2)CC1
",2.2037,0.820058043306,4.421888722556297
"C[C@H]1CCC[C@](C#N)(NC(=O)CCCc2cc(F)ccc2F)C1
",3.87618,0.8660664057809999,3.2245980487395216
"N[C@H](c1ccc([S-])cc1)C(F)(F)F
",2.1545,0.714810593274,3.8653360335978686
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)c1
",1.2602,0.8669760153659999,3.3101987879491377
"CNC(=O)CC1CCN(C(=O)CCc2ccccc2)CC1
",1.9939,0.905264911936,1.8791005435090915
"Cn1ncc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1N
",0.389,0.619017507785,2.4640808673957317
"O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CCCC[NH+]1Cc1ccncc1
",1.2117,0.655336016953,4.0360818960984775
"CCn1nc(C)c(Br)c1C[C@@H](CO)c1ccccc1F
",3.43162,0.8861219231649999,2.9298949502268794
"COc1ccccc1NC1CCN(C(=O)N[C@@H](C)CSC)CC1
",3.0326,0.8284122232209999,2.701924500697926
"Cc1ccc(-n2cnnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl
",3.75774,0.422535903657,2.466637127011321
"C[C@@H](C#N)S(=O)(=O)N(C)C[C@@H]1CCC[NH+]1C
",-1.16282,0.716670769263,5.3560073644397965
"O=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1CCCN1CCOCC1
",2.2525,0.853983564551,2.8417005030592315
"CCCC(=O)Nc1cccc(NC(=O)C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1
",0.5455,0.5685627952750001,3.663801226767808
"CC(C)(C)NC(=O)CCCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
",2.4926,0.8078866031559999,3.9887932475821297
"C1CC(OC[C@H]2C[C@H]3CC[C@@H]2C3)CC[NH2+]1
",1.165,0.7524506139530001,5.524153305639089
"CC(C)(C)OC(=O)N1CCC(COc2ncc(C(F)(F)F)cc2Cl)CC1
",4.7797,0.7073333568510001,2.426394104848276
"O=C1CS[C@H](c2ccccc2)N1c1ccccc1F
",3.6043,0.8118502782520001,2.4238420843739465
"Cc1nn(C)c2c1nc(CCl)n2C[C@@H](C)C(C)C
",3.10912,0.7888166598370001,3.4636742661420423
"CCC(=O)Nc1ccc(Nc2nc3cc(C)nn3c3ccccc23)cc1
",4.28302,0.555189641946,2.168114412540584
"C[C@@H]1C[C@@H]1NC(=O)C[C@H](O)c1ccccc1
",1.6347,0.815228044933,2.9031095122919446
"O=C(Cc1ccc(Cl)cc1)NCc1cc(-c2cccs2)on1
",3.9154,0.7445661276540001,2.1087262418021417
"O=C(c1cc(N2CCC[C@H](CO)C2)ccc1[N+](=O)[O-])N1CCCC1
",2.0395,0.676040252682,2.6556458296605068
"CC(C)CC(=O)NCC[C@H](c1ccccc1)c1ccco1
",3.9639,0.8074241672069999,2.5257597682746056
"CNS(=O)(=O)CCCSc1nc2cc(C)ccc2o1
",2.16762,0.655767418773,2.4942454602153727
"COc1ccc(CC/C([O-])=N/S(=O)(=O)c2ccc3c(c2)OCCO3)cc1F
",1.6858,0.5507256135540001,2.74630673106879
"Cc1ccc(-n2ncc3c2ncn2nc(CCc4ccccc4)nc32)cc1Cl
",4.21022,0.444033867697,2.4441501337808624
"O=C(CCN1C(=O)CCc2ccccc21)NC[C@H]1C[C@@]12CCc1ccccc12
",3.3762,0.8554505381790001,3.6770843228674086
"CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3
",3.9386,0.404510113426,2.5511116314378146
"CCOc1cc2c(cc1Cn1c(=O)oc3cccnc31)O[C@@H](C)C2
",2.7599,0.733284494054,2.995318483605029
"O=C(c1cc(Cn2ccc3ccccc32)[nH]n1)N1CC[C@H]1c1ccc(F)cc1
",4.1389999999999985,0.5613286632469999,2.9036948557321143
"COc1c(C)cc(C(=O)[C@@H]2CCC[NH+](Cc3nc(-c4ccccc4)no3)C2)cc1C
",3.0398400000000003,0.630307042276,3.921468936410856
"CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
",2.789,0.594378773876,2.43817866547286
"COc1cccc(C[NH2+]CC(C)(C)S(C)(=O)=O)c1O
",0.2874,0.806654788964,3.423840020447594
"COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2ccccc2OCC(C)C)nn1
",4.13772,0.634658399299,3.3935673299018934
"Fc1ccc(-c2csc(N3CCN(C(=S)NCc4ccccc4)CC3)n2)cc1
",4.1459,0.626015440227,2.129009983687053
"Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)C)n1C
",3.25252,0.567315745264,2.292034152290457
"Cc1ccc(C(=O)[C@@H]2COC(=O)C2)cc1
",1.74082,0.5481985249979999,2.5388076182947046
"O=C1N/C(=N\c2ccccn2)S[C@@H]1Cc1cccc(C(F)(F)F)c1
",3.5622,0.8976937759999999,3.3388333862215944
"COc1ccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)c(NC(=O)c2ccccc2)c1
",5.4332,0.528449184511,2.1233167591183437
"C/C=C(/C)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",0.932,0.7548221403290001,3.4882219729908566
"CC[C@@H](CCO)NC(=O)NCCC(F)(F)F
",1.399,0.665877500472,2.9147306671468134
"Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)N3CCCC3)c2cc1C
",3.2155400000000003,0.806509463012,2.9622481647786234
"COc1ccc(N2CCN([C@H](C[NH3+])c3ccccc3OC)CC2)cc1
",1.809,0.875929930622,2.7876658455575414
"Cc1c(C)c(C)c(S(=O)(=O)NC2CC2)c(C)c1C
",2.6694,0.911304763848,2.2429224494032862
"C[C@@H](C[NH+]1CCC2(CC[C@@H](CNC(=O)c3ccco3)O2)CC1)c1ccccc1
",2.4096,0.805633723753,4.574678131497802
"Cc1nc(NC2CCN(C(=O)N3CCOCC3)CC2)c2sccc2n1
",2.32822,0.8900618720990001,2.5930645133104684
"Cc1nccn1-c1ccc([C@H](C)NC(=O)NCc2ccc(Cl)nc2)cc1
",3.78952,0.6517136502399999,2.7167086518591117
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1cccnc1)C1CC1
",-0.7629,0.7711169587469999,4.483679767551039
"COc1ccc(-n2c(COc3ccc(C#N)cc3OC)nc3ccccc32)cc1
",4.49338,0.467667481891,2.1004039325102357
"NC(=O)NC(=O)CCNC(=O)C1C2CC3CC(C2)CC1C3
",0.7599,0.724800663356,3.601700393059094
"C/C(=N/NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc(N2CCOCC2)cc1
",2.2789,0.624136189617,2.478726532004435
"COCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccc(Br)cc2)C1=O
",-0.0969,0.623632854663,4.35774666480153
"CC[C@H](C)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(N)=O
",1.7901599999999998,0.844917130775,2.9646704859414448
"O=C(CNC(=O)c1ccoc1)NC1CCC([NH+]2CCCCC2)CC1
",0.5056,0.748924593113,3.614587749044963
"CC[C@](C)(NC(=O)CCSc1ccccc1Cl)C(=O)[O-]
",1.857,0.7850138947159999,3.1523316868236164
"CC[NH2+][C@@H](c1ccc(Br)c2ccccc12)[C@H]1CCOC1
",3.2632,0.89682824356,3.8962298403878943
"CCC(=O)N[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
",2.1604,0.892686787993,2.6081419388249056
"CCC(=O)N1CCC([NH2+][C@H]2CCCC[C@@H]2Oc2cccc(C)c2)CC1
",2.64942,0.8884902686470001,3.876951819634636
"CCC[NH+]1CCC(NC(=O)[C@@H](C)Sc2ccccc2Cl)CC1
",2.3941,0.77924366079,3.9256274206619466
"CN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1
",3.6308,0.6450202665420001,2.137844844123798
"CCCOc1ccc(C(=O)CCC(F)(F)F)cc1
",4.0006,0.696973579322,1.898725002130062
"O=C1Nc2cccc(O)c2Nc2cc(Cl)ccc21
",3.3549,0.624788223489,2.3308398603810545
"O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc2nsnc12
",5.199,0.43403212815,2.3427035785324883
"O=C([O-])c1ccc(CNC(=O)C2(c3ccccc3)CC2)o1
",0.9911,0.899910423842,2.577666306220957
"CCC(=O)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccccc1
",4.4089,0.660061066388,3.156796149844733
"CC1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)CC1
",3.3658,0.833939419305,2.29723793606942
"COc1cccc(CNc2ccc(Br)cn2)c1O
",3.1704,0.897714220627,2.0536534350416886
"C=CCOc1ccc(C[NH+]2CCCN(c3nccs3)CC2)cc1
",2.0031,0.826052358188,3.913092843893193
"Cc1cccc(C)c1C[NH2+][C@@H](C)CN1CC[NH+](C)CC1
",-0.4143600000000001,0.7791957524650001,4.835028481695413
"CC(C)c1cc(C(=O)NNC(=O)Cc2ccncc2)n(C)n1
",0.9422,0.8347467106149999,2.3914466863166446
"CC[C@@H](C(=O)c1ccc(C)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)OC
",4.4584199999999985,0.281601940509,3.554040060127755
"O=c1/c(=C\c2ccc(-c3ccccc3F)o2)sc2nc3ccccc3n12
",3.856,0.4638981963,2.333668963147872
"NC(=S)[C@H]1CCC[NH+](C[C@@H]2Cc3ccccc3S2)C1
",1.2844,0.832774926936,4.858616483964632
"COc1ccc(CNc2nccn(CC(C)C)c2=O)cc1F
",2.6591,0.8878829670589999,2.2170418943872607
"C[C@H](NC[C@H]1COc2ccccc21)c1cccc(Cl)c1
",4.1668,0.875845355968,2.9021356759316586
"Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
",2.30752,0.777610928022,1.9903173774989824
"CC[C@H](C)NC1(C#N)CN(C(=O)OC(C)(C)C)C1
",1.88758,0.838990428537,3.2924783631320094
"Cc1cccc(NC(=O)c2nc(-c3cn(-c4ccccc4)nn3)no2)c1
",2.87802,0.605139276417,2.285078072459612
"Cc1cccn2c(=O)cc(Cn3ncnc3-c3cccc(C#N)c3)nc12
",2.1814,0.5709874833209999,2.6293482586944315
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
",2.5262,0.681282910689,2.76180995754563
"C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@H](O)[C@@]21C
",0.9053,0.5594961042509999,5.1975259897759845
"Cc1cc2nnc(SCC(=O)c3ccc(F)c(F)c3)n2c2ccccc12
",4.44412,0.377030854887,2.2537883252224984
"Cc1ccc(C)c(OCc2nc(N)nc(N(C)C)n2)c1C
",2.02406,0.931260127446,2.4096751993795387
"CC(C)NC(=O)Nc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
",4.0726,0.722334679722,1.9823461440856336
"CN(Cc1cccc(F)c1)c1ccc(CO)cc1
",2.9544,0.8864230666940001,1.7914642947701966
"COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCC4=c5ccc(OC)cc5=[NH+][C@H]4[C@@H]3C[C@H]12
",-0.8857,0.7044070094589999,5.028888122116938
"CC(C)OCc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1
",4.5785,0.8268621270919999,2.578761961865899
"Cc1cc(O[C@@H](C)/C([O-])=N/S(=O)(=O)c2cccs2)ccc1Cl
",2.62492,0.605667904462,3.2907348896445767
"Cc1cc(NC(=O)C[S@](=O)[C@H](C)c2ccc(Cl)c(Cl)c2)no1
",3.73822,0.855372583424,3.3797097098755198
"CCCCC(=O)NCc1ccccc1OC
",2.5016,0.800212118873,1.5211361676560244
"C#CC[NH2+]CC(=O)Nc1ccc(F)cc1C(=O)[O-]
",-1.6757,0.512917575153,3.833645881250941
"CC(C)S(=O)(=O)/C(C#N)=C/Nc1cccnc1
",1.6816799999999998,0.829749778794,2.860348856088049
"CCOc1cccc(NC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1
",3.4194,0.748663418941,2.495073008744414
"CCC[NH2+][C@H](C)c1cnc([C@@H]2CN3CCC[C@@H]3CO2)s1
",1.7132,0.906359455957,4.772730690545805
"CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)COC3)cc1
",3.8153,0.884603467103,2.1062111016451617
"C[C@H](c1ccc(Cl)c(Cl)c1)N1CCCC2(C1)OCCO2
",3.8933,0.7989745688259999,3.495249062736228
"CCCC1CCC(C[NH3+])([C@H](O)c2c(F)cccc2F)CC1
",3.2168,0.848067431821,3.7159066383011297
"CCc1cc2c3c([nH]c2cc1S(=O)(=O)NC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)CCCC3=O
",-1.72368,0.403922021675,4.350465690605672
"C[C@H]([NH2+]C1CCC(O)CC1)c1ccccc1O
",1.3201,0.749383048768,3.840947537375299
"NC(=O)NC1CC[NH+](Cc2ccc3c(c2)CCC3)CC1
",0.3909,0.7496060714030001,3.6436752118370612
"CC(C)(C)OC(=O)C1CCC(NS(=O)(=O)CC#N)CC1
",1.32988,0.7990022405339999,2.608572108889261
"COC(=O)CCNC(=O)c1ccc(NC(=O)c2ccccc2F)cc1
",2.3709,0.788705532582,1.7012956317810364
"CC(C)(C)n1cc(C(=O)NC[C@H](O)c2cccc(OC(F)F)c2)cn1
",2.7029,0.833408025792,2.9645280627521093
"COc1cccc(CN(C)C(=O)c2nccnc2N)c1OC
",1.3482,0.906007647329,2.2495417682838568
"CCC[C@H](Oc1cccc(N)c1)C(=O)c1cc(C)c(C)cc1C
",4.62446,0.5974354242350001,2.7250670197173665
"CC[C@H](NC(=O)C1CCOCC1)c1c(C)nn(C)c1C
",2.03084,0.921623965396,2.9225791460310764
"O=C([O-])[C@@H]1C=C[C@H](NC(=O)[C@@H]2Cc3ccccc3O2)C1
",-0.1991,0.798361281322,4.012439346137038
"Cc1ccc(NC(=O)N2CCN(C(=O)CCC(C)C)CC2)c(C)c1
",3.41574,0.900303925744,1.9547635732207864
"CC(C)(CNC(=O)N1CCN(Cc2ccncc2)CC1)[NH+]1CCCCC1
",0.7562,0.828729284831,3.3273901048482766
"CCn1nc(C(=O)N2CCCC2)c2c1CC[NH+](C1CCCC1)C2
",1.0226,0.917043857148,4.048142958703755
"C[C@H]1C[NH+]=C(N2CCN(C(=O)c3ccc(NC=O)cc3)CC2)S1
",-0.4154,0.765678380744,3.652712773963122
"COc1ncnc2c1C[NH+](Cc1ccc(N3CCCCCC3)cc1)CC2
",2.0068,0.917705164288,3.759933359583819
"COC(C)(C)C[C@H](C)NC(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.8961,0.840064519105,3.11617399035392
"Cc1cc(C(=O)NCCN2C(=O)CCC2=O)c(C)n1C(C)C
",1.56464,0.8469457673649999,2.348171857838647
"Cc1cccnc1[C@H](NC(=O)N[C@H](CO)c1ccc(Cl)cc1)C(C)C
",3.77332,0.710942437538,3.0682184584306227
"O=C(CCCCc1nc2ccccc2s1)N1CCCS1(=O)=O
",2.5712,0.7841689557420001,2.7470486319120315
"Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2)c1
",2.63902,0.8783138135240001,2.8906832021007496
"Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCc3ccccc3C1)OCC(=O)N2
",2.46312,0.8071378094580001,3.137607872888319
"COc1cccc(-c2ccc(=O)n(CC(=O)N[C@@H](C(=O)[O-])C(C)C)n2)c1
",-0.1904,0.7578115279019999,2.924362246190169
"Cc1ccc(NC(=O)C(=O)NCc2ccccc2C)c(Cl)c1
",3.2117400000000003,0.841259894386,1.818488300440226
"Cc1ccccc1C1=N/C(=C\c2coc3ccccc3c2=O)C(=O)O1
",3.44592,0.52142572427,2.421310851561257
"CN(C)c1cccc(C(=O)NCC2([NH+](C)C)CCCCC2)c1
",1.3298,0.870531247677,3.193692840162797
"c1ccc2c(c1)C[C@H](C[NH2+]C(C1CC1)C1CC1)S2
",2.4554,0.8597278045640001,4.076367017621333
"C/C(=N\NC(=O)c1ccc(Br)cc1)c1cc(C)oc1C
",3.81294,0.663871278718,2.1566892219648643
"CN(C)c1cccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1
",3.239,0.778394181814,2.1186199080624157
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1
",2.91582,0.494801472613,2.969664179202804
"CC[NH+](CC)CCCNC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
",1.5123,0.694038591933,2.9879239375465243
"Cc1cncc(C(=O)O[C@H](Cn2cncn2)c2ccccc2)c1
",2.57982,0.675911103715,2.8469787795992776
"COc1ccccc1COC(=O)CC1CCC1
",2.9286,0.728224230961,1.7969569664559408
"COC(=O)N1CC[C@H](NC(=O)C2C(C)(C)C2(C)C)C1
",1.6255,0.8348415938699999,2.95478341161813
"Cc1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c1
",3.36692,0.689059479446,2.4564055158927416
"Cc1ccc(OCCn2ccc(=O)c3cccc(OC(F)(F)F)c32)cc1
",4.28752,0.651220472965,2.3117007223403725
"CCN(CCO)c1ncnc(Nc2ccc3c(c2)OCO3)c1N
",1.3497,0.740943803559,2.4943292834633457
"COCCCN1CCN(C(=O)c2cccc(F)c2)CC1
",1.62,0.7750703067829999,1.7598906941768622
"C[C@@H](NS(=O)(=O)c1cccc2cnccc12)c1ccccc1
",3.2743,0.790620583153,2.384604450084137
"CCn1c(C)cc(C(=O)NC[C@@H](C)[NH+](C)C2CC2)c1C
",0.92024,0.809738492429,4.081241886832015
"COc1ccccc1CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
",2.6959,0.869564740317,3.302629058710512
"CCO/C([O-])=C1\C(=O)N=C(SC)[C@@H](C#N)[C@H]1c1ccccc1OC
",1.82868,0.614320143299,3.885846848986473
"O=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1ccccc1O
",3.3238,0.792089099173,2.2857348375776656
"O=C(CSc1nc2cc(F)c(F)cc2[nH]1)NCCc1ccccc1
",3.2921,0.661356884832,2.1074475197090816
"CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(Cl)c1
",3.6622,0.713751180184,1.9286761366101963
"Cc1ccc(N2NC(=O)/C(=C/c3ccc(F)cc3)C2=O)cc1C
",2.90394,0.679026664084,2.1652037152815264
"CC[NH+]1CCC[C@H]1CN/C(NCc1ccnn1C)=[NH+]\C
",-2.7671,0.366240212149,5.4911476541530755
"C[C@@H](Nc1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1
",3.0171,0.776479574827,2.2819900966404454
"CC(C)Cc1noc(CS(=O)(=O)CC(=O)N[C@@H]2CCCC[C@@H]2C)n1
",1.8778,0.8042041952590001,3.3312328629724886
"Cc1ccc([S@](=O)Cc2nnc(-c3ccccc3F)o2)cc1C
",3.80034,0.707781973752,2.9307311279168613
"C[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCN1C(=O)CC(C)(C)C1=O
",-0.621,0.689513847692,4.467449698395657
"CC[C@H](C)C[NH+]1CCCN(C(=O)c2cccc(Cl)c2)CC1
",2.1169,0.908667565608,3.996180220839317
"COCCCNC(=O)c1cnc2n(c1=O)CCS2
",0.1153,0.622832110247,2.502374702010014
"O=C1CC[C@H](C(=O)N2CCC[C@H]2c2ccc(F)cc2)N1
",1.7678,0.901206925308,2.8752302452461915
"NNC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1
",2.2592,0.383588529842,2.028598555981871
"Cc1csc(CSCCCN2C(=O)CNC2=O)n1
",1.6266200000000002,0.642654846258,2.7289683671683846
"CCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1
",3.1419,0.8377058993019999,1.9648839429049565
"COCCOc1ccc(C(=O)NC(=S)N2CCCCC2)cc1
",2.2124,0.667098213523,1.9501717088351092
"O=C([O-])C1(C/C=C/c2ccccc2)Cc2ccccc2C1
",2.625,0.85887280124,2.68148599117618
"C[C@H](c1cnccn1)[NH+]1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",-0.1064,0.869025018515,5.148797659424907
"CC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2nccs2)CC1
",1.0461,0.758079118811,2.723682520319917
"COCC1=C[C@H](C[NH2+]C2CCN(c3cccc(-c4csc(C)n4)c3)CC2)N=N1
",3.01542,0.7712548122439999,4.172689790066073
"Cc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)o1
",2.03142,0.81784221296,2.450915056706494
"Cn1nncc1CN1CCN(C(=O)c2cccc(O)c2)CC1
",0.4787,0.910555544794,2.3973167637801627
"CCc1nc2c(s1)[C@H](NCc1cccc(OCC(F)F)c1)CCC2
",4.5166,0.760831196241,3.1288796876184066
"O=C(CCc1cn[nH]c1)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1
",3.7919,0.64863353057,2.9028615523690267
"CC(C)CCN(C(=O)NCc1ccc(N2CCOCC2)cc1)C1CC1
",3.2433,0.8118334065530001,2.1963647789718763
"COc1ccc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1OC
",4.8077,0.506326862799,2.797333827244314
"COCCN1CCN([C@@H](C)c2ncc(-c3ccc(Cl)cc3)o2)CC1=O
",2.8466,0.783764620969,2.9744372973451885
"CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1C(F)(F)F
",5.4612,0.512121463046,2.331740135196439
"Cc1ccccc1[C@H](C)NC(=O)[C@H](C)Sc1nnc(C2CC2)s1
",4.081919999999998,0.770330192325,3.0400699237395203
"C[C@@H](NC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)[C@H]1CCCO1
",1.2837,0.823497106527,2.9966293806139617
"Cc1ccc(C(N)=O)cc1NC(=O)NC1[C@@H](C)CCC[C@@H]1C
",3.04012,0.79252317657,2.9460504791062903
"C[C@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
",1.4537,0.842381915228,2.8482188303772364
"O=C(CSc1ccncc1)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.46,0.7345365236779999,2.7662666147883095
"O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl
",4.6682,0.301886223807,3.036067159279372
"CCc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1
",2.5308,0.7984671110160001,1.9435604171066745
"O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc(O)c1
",3.173,0.6898300189159999,1.9392867304939256
"C[C@@H](O)[C@@H](O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12
",1.8128,0.270892102407,4.966326019766477
"CCn1cc([C@H](O)C[C@@H]2CCCc3ccccc32)cn1
",3.4466,0.904267824412,3.1553078244727737
"COc1ccc(-c2nc(CNS(=O)(=O)c3cccc(F)c3)cs2)cc1
",3.4363,0.6986149836750001,2.031558495114888
"O=C(c1ccccn1)N1Cc2ccccc2O[C@]2(CCC[NH+](Cc3ccccc3)CC2)C1
",3.1242,0.688208418845,4.402381044546568
"Cc1cccc(NC(=O)N2CCSc3nc(C)cc(C)c32)c1
",4.15106,0.826747283818,2.4892484192214965
"Cc1n[nH]c(SCC(=O)Nc2ccc(C)c(F)c2)n1
",2.29144,0.844465960457,2.4239069986769124
"COCc1cc(Cl)nc(NCc2cccc(C(F)(F)F)c2)n1
",3.9073,0.815989726241,2.323993218473012
"CC[C@@H](CO)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1
",0.8792,0.687485408621,2.9732197962232654
"CCN(CC1CC1)c1cc2c(cc1Cl)C(=O)C(=O)N2
",2.7111,0.857736669384,2.6606220204475943
"O=S(=O)(NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1)N1CCCCCC1
",-0.0849,0.677349489481,4.261593916476899
"Cc1c(C[NH2+][C@@H](C)c2ccc(Cl)s2)cnn1C
",2.26802,0.910629482181,4.04471302428201
"COc1ccc(-c2nc(C[S@](=O)Cc3cc(C)no3)co2)cc1
",3.09552,0.681414799649,3.1370673194176693
"C=C(C)[C@H](CC(F)(F)F)[NH2+]CC
",1.4668,0.640189460597,4.8189307861733495
"COc1cc([C@H](C)NC(=O)c2cc(C3CC3)on2)cc(OC)c1OC
",3.0688,0.8196389287710001,2.772111497731453
"CC(C)[C@]1(O)CN(C(=O)CNC(N)=O)C[C@H]1C
",-0.4799,0.6487797320359999,3.710231675788061
"O=C(OCC(=O)N1CCCC1=O)[C@@H]1COc2ccccc2O1
",0.5186,0.7722656363249999,2.7602901643698523
"CC(C)[C@@H]1CN(Cc2ccc(O)cc2)C(C)(C)C[NH2+]1
",1.5744,0.876762089582,3.867576866514882
"O[C@H](Cc1ccc(Br)cc1)[C@@H]1CSCCO1
",2.4845,0.929239426983,3.3839879384049887
"CC1=[N+]2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2SC1
",3.63031,0.638801189843,3.0549611845100864
"O=C1C=CC(=O)N1c1ccc(-c2csnn2)cc1
",1.6345,0.773593005968,2.561359212974164
"O=C(NCc1ccccc1Cl)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1
",4.7831,0.4363955773480001,2.8900821830423395
"CCC(CC)[C@H]([NH3+])c1c(F)cccc1Cl
",3.1983,0.81073283038,3.4385254204925064
"CCc1cccc(C)c1NC(=O)Cn1c(=O)nc(N(C)c2ccccc2)c2ccccc21
",4.67392,0.464827256368,2.3781668142471624
"CC/C(=C\c1ccc(F)c(C)c1)C[NH2+]C(C)(C)C
",3.28942,0.829780870974,3.3557913875303766
"C[C@@H]1Cc2ccccc2N1CCNC(=O)NCc1cn2ccccc2[nH+]1
",2.0038,0.743053443223,3.7657216292089295
"Cc1ccccc1[C@H](O)CNC(=O)Nc1cnn(Cc2ccccc2)c1
",3.09492,0.631102461848,2.5050753296137884
"COc1ccc(-c2cc(CC3(NCc4ccccc4Cl)COC3)no2)cc1
",4.1049,0.639096369977,2.5005596896486715
"COC(=O)COc1cc(C)c2c(c1)O[C@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=O)N1
",3.63902,0.7130788298080001,4.050987928271526
"O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccncc1
",2.0017,0.626141229489,1.9923310279251985
"C[C@H]1C[C@@H]1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1
",3.1529,0.8169725386259999,2.9789679266468703
"C[NH2+]Cc1ccc(S(=O)(=O)NCCC(F)(F)F)c(F)c1
",0.7496,0.773946718787,3.2239787852317865
"COc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1
",2.0937,0.913000894033,1.9144540717296472
"Cc1cc(-c2csc(CC(=O)N(C)C)n2)c(C)n1NC(=O)c1ccccc1
",3.24304,0.724823052341,2.565209654145715
"C[C@@H]1CCCN(C(=O)c2ccc(C=O)[nH]2)C1
",1.6993,0.777254488953,3.028340777036922
"C[C@H]1C[C@@H]([NH3+])CN(C(=O)c2cc(Cl)c(Cl)[nH]2)C1
",1.414,0.808985968021,4.126280961285172
"CCO[C@@H]1C[C@@H](N(C)C(=O)Nc2c(C)nn(CCOC)c2C)C12CCC2
",2.9577400000000003,0.799941839631,4.149624178510568
"Cc1cc(C)n2c(C[NH+]3CCC[C@H](C)CC3)cnc2n1
",1.55104,0.90906927232,4.666650488161173
"C=CCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C
",0.0822,0.618368741007,3.2303624560543858
"O=C(NNC(=O)c1c[nH]c2ccc(Cl)cc2c1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",1.2772,0.476343430627,2.363267348127648
"CC[NH2+][C@H]1CCN(Cc2nc(C)cs2)[C@H](C)[C@@H]1C
",1.63372,0.907860979558,4.662646183215247
"Cc1cc(C)c(NNC(=O)[C@H](C)OCC(F)(F)F)c(C)c1
",3.02236,0.813278228286,2.9228529850578213
"CC[C@H](C#N)Oc1cc(CNc2nnc(C)s2)ccc1OC
",3.1482,0.832891111503,2.9366189839373806
"CCN1CCN(C(=O)c2ccc(C(F)(F)F)nc2[O-])CC1
",0.9517,0.8279338554019999,2.6613569807560555
"CC[NH2+][C@H](Cc1ccc(Cl)c(Cl)c1)Cc1nc(C)c(C)s1
",3.80384,0.822694508975,3.712731571988133
"O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1
",3.0137,0.471896553854,3.123839081481562
"CCCn1nccc1[C@]1(C)CCC[NH2+]1
",0.8655,0.772646084257,4.583433656611497
"COC(=O)C1CCN(C(=O)c2cc(C3CC3)nc3c(C)cc(C)cc23)CC1
",3.75424,0.753718965813,2.341357961838021
"CC(C)CC[C@](C)(O)CNC(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",0.6825,0.593058594257,5.002406162686062
"O=C(NCCC1=CCCCC1)NCCC1=CCCCC1
",4.0666,0.679558536745,2.4991739440224685
"C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
",1.8178,0.361810458218,4.378828769028953
"COc1nc(C(=O)N(CCC(F)(F)F)C2CCCC2)cc2ccccc12
",4.5806,0.743517278893,2.5090349689157136
"COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1
",3.2525,0.630331590002,1.9414128701064504
"CCc1ccc(C(C)(C)NC(=O)c2ccc(C(=O)N(C)C)nc2C)cc1
",3.31932,0.8808148798209999,2.3260075114416825
"C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C
",2.1853,0.534026993106,5.1371283720575365
"CCN(CCNC(=O)c1ccc(N2CCOC2=O)cc1)c1cccc(C)c1
",3.20792,0.803950912308,2.215377310489369
"CCc1sc(NC(=O)CC(C)(C)C)nc1-c1ccccc1
",4.7472,0.8462883508619999,2.1525507822358834
"O=C(NCc1ccsc1)c1csc(C#CCO)c1
",2.0834,0.8475675579,2.7409198638617376
"COc1cc(/C=N\NC(=O)C(=O)Nc2cccc3ccccc23)cc(OC)c1OC
",2.9544,0.368441152353,2.1342148472178284
"CN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4ccsc4)[C@H]3[C@H]1CC2
",2.63424,0.838589717808,5.266705726737256
"Cc1cc(C)n(C[C@H]2CCCN2C(=O)[C@@H]2CCCN(C(N)=O)C2)n1
",1.28164,0.914550086744,3.187493002832628
"C[C@]1(c2cc(F)ccc2F)NC(=O)N(C[C@H]2CCCCO2)C1=O
",2.3009,0.8695582991740001,3.0721389141241358
"CC(C)c1noc([C@H](C)Nc2cc(-c3ccccc3)nc3ccnn23)n1
",4.0758,0.563587155386,3.0503922526907106
"CCOC(=O)N(C)c1ccc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)cc1
",4.7874,0.7870482705130001,2.6436371978605013
"O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)NCCc1cccs1
",2.2087,0.587295584363,2.5580811817713527
"C[C@H](Cc1ccc(O)cc1)NC(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",1.3857,0.7754708927699999,2.9852672795087507
"Cc1cnc(C[NH+](C)[C@@H]2CCN(Cc3ccccc3)C[C@@H]2C)o1
",1.90832,0.920718282671,4.1787277329943695
"O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(CCC2=c3cc(Cl)ccc3=[NH+]C2)C1
",-0.147,0.698942351666,3.70446369759868
"CC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)[O-])cc1
",1.9946,0.828656314514,2.27468997965018
"CC[S@@](=O)CCN1C(=O)NC(C)(C)C1=O
",0.0854,0.717222297686,3.3726042370605533
"C[NH2+][C@]1(CO)CCC[C@@H]1CCOc1c(C)ccc(C)c1C
",2.10516,0.846678354431,4.092698514234991
"CCOc1cccc(CN2CC[NH+](C[C@H]3CCOC3)CC2)c1
",0.8223,0.85627709979,3.767284179585406
"COc1ccccc1-c1nn([C@@H](Nc2ccccc2)c2ccccc2)c(=S)o1
",5.54019,0.427039353801,2.85814607524431
"O=C(c1cccc2ccccc12)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
",3.2623,0.696234335361,2.6964587142291734
"CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
",4.7148,0.449361861413,2.2801777431454298
"C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccncc1
",2.8727,0.921231780367,2.5320462428023536
"O=C([O-])[C@@]12CCC[C@@H](C[NH2+]1)C2
",-1.7577,0.5175858473430001,6.408460684354655
"Cn1cc([C@@H]2C[C@H]2C(=O)NNc2ccccc2C(F)(F)F)cn1
",2.6857,0.846742839534,3.259868962201057
"O=C(CCc1cccc(Br)c1)c1cccc(F)c1
",4.4037,0.732381884812,1.7208570549511908
"CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)CC1
",2.6647,0.860644390373,2.8478692847830853
"C[C@H]1CN(c2nc3ccccc3c3nnc(-c4cccs4)n23)CCN1C(=O)c1ccc(F)cc1F
",4.6351,0.352534663247,3.0952099745312296
"COc1cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)cc([N+](=O)[O-])c1O
",3.4715199999999995,0.352762859035,2.388731230541921
"O=C(Cc1ccc(Br)cc1)NC1CCN(C(=O)C2CCCCC2)CC1
",3.6791,0.805555074673,1.9907916207920275
"CCC[NH2+][C@@H]1CCC[C@H]1CC[NH+](C)C1CCOCC1
",0.2123,0.697578068528,5.684192148300297
"CS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",1.2194,0.8321962134630001,3.3694303444737184
"Cc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1Br
",3.61782,0.77180576093,2.374254274148248
"COC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c1C
",2.8275200000000003,0.626863486033,2.15418443798624
"Cc1ccc(C(=O)/N=C(\NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1C
",3.45154,0.5820705516920001,2.9799447429148436
"C[C@@H]1CCCN(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1
",2.8548,0.91938586624,2.409857633151136
"CC[C@@H](c1cccc(Cl)c1)[C@@H](C)O
",3.2144,0.778965774465,2.7382287400602263
"CC(=O)N[C@@H](CC(=O)Nc1ccccc1I)c1ccccc1
",3.4972,0.728003784224,2.340890447957232
"COCCN1CCN([C@H]2CCN(c3ccc(Cl)cc3)C2=O)CC1=O
",1.2359,0.810074209753,2.87399763961526
"O=C(Cn1nnc2ccccc21)N(Cc1cccs1)C[C@@H]1CCCO1
",2.7006,0.678255163761,2.7906287353704293
"COc1ccc(C(=O)N2C[C@H](CN3CCOCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1OC
",3.9106,0.609480992299,3.1060970604963947
"N#Cc1ccc(C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)cc1
",-0.01732,0.7905003184489999,3.633810738883817
"CC(=O)OC[C@@H]1CC=CC[C@H]1C
",2.1518,0.467842373718,3.30609966234835
"C[C@@H](CC1CCCC1)C(=O)NC1CCN(C(=O)c2ccco2)CC1
",3.2168,0.886538383981,2.7479840354444938
"CCC(CC)(CS)CN1CCO[C@H](C)C1
",2.4433,0.7295072977979999,3.4534279345638015
"CN(C)C(=O)CN(C)C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1
",3.114,0.770641200665,2.3887712655284794
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c(C)c1
",4.30466,0.768016850456,2.0424694827246004
"CNC(=O)NCC(=O)NCc1csc(C(C)(C)C)n1
",0.9858,0.7816348116859999,2.4657258666014403
"CC[C@@](O)(C(=O)[O-])[C@H]1CCCc2ccccc21
",0.9975,0.8587810169910001,3.663407304414753
"COc1ccc(NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1
",3.59962,0.8088572244679999,1.8462976162671405
"C[NH+](C)CCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
",2.9287,0.605514803335,2.754231360565532
"COc1ccc(Cl)cc1NC(=O)C1CCN(c2cc(-n3ccnc3C)ncn2)CC1
",3.48782,0.6568891318469999,2.409571528265918
"Cc1ccccc1-c1ccc(C[NH2+]C2CC2)cc1C
",3.19624,0.847573946001,2.9115925332681067
"NOCCCc1ccccc1
",1.5095,0.527629671247,1.7627849516818443
"Cc1ccc(NC(=O)CCSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
",4.70262,0.3937059421800001,2.134694714838352
"C[C@@H]1CCc2c(sc(/N=C/c3ccc(O)cc3O)c2C#N)C1
",3.90638,0.798185106092,3.2379916886520217
"CC[NH2+][C@H](c1cc(Cl)cnc1N)[C@H]1CSCCS1
",1.7902,0.896692999515,4.781288294517783
"C[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)N1CCCC1)C(=O)NC(C)(C)C
",1.8464,0.7786360192649999,2.9029652660530485
"CCc1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)s2)cc1
",4.3125,0.4676367896500001,2.232168930013504
"Cc1nc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1
",2.9561,0.673057134887,2.8519960147695174
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)CN2CCCCCC2=O)cc1
",1.6359,0.8358272950550001,2.836962118791297
"CSCC(=O)NNC(=O)NCCCn1ccc2ccccc21
",1.7248,0.5646426616269999,2.3096222582856587
"COc1ccccc1[C@@H]1CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12
",4.2218,0.7334775592110001,2.5980014834599423
"CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
",2.6817,0.416574473598,2.737746797155969
"O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1N2C(=O)c1ccncc1Cl
",0.478,0.805285697781,4.526513542551274
"C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2F)SC1=S
",1.1653,0.627089563305,3.176282968874899
"O=C(NCCO)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
",0.7868,0.756421300479,3.0390336241358917
"CC(C)n1c([C@H](C)[NH2+]C2CCN(C(N)=O)CC2)nc2ccccc21
",1.7847,0.902354348598,3.706601546551168
"c1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ncc[nH]2)cc1
",2.6625,0.748338288125,2.497941082330488
"CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",4.5058,0.695234865108,3.968143698166267
"C[C@H]1CN(CC(=O)NC(=O)Nc2ccccc2)c2ccccc2NC1=O
",2.4295,0.79115578265,2.6604820406325
"CC(C)N1C[C@@H](C(=O)N2C[C@H](O)[C@H](O)C2)CC1=O
",-1.1927,0.685910291228,3.489475413984477
"CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cncnc4)C3)cc2N1
",3.2464,0.8303812318610001,4.250100123189004
"COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1N
",2.6005,0.6468488393490001,2.298835874909376
"Cc1cc(F)cc(NC(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)c1
",1.5884200000000002,0.8057654911769999,3.9796547637466935
"C=C(C)C[C@@H](O)[C@]1([NH+](C)C)CCC[C@@H](C)C1
",1.4069,0.7033820988689999,5.054870001802434
"C=C(C)CN(CC)C(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)n[nH]1
",3.68532,0.597764950631,3.067301609175111
"C[C@H](Oc1cccc(C#N)c1)C(=O)NC[C@]1(N2CCOCC2)CCSC1
",1.64968,0.8217806127189999,3.4516103036908863
"CCCN1C(=O)C[C@H](C(=O)[O-])[C@@H]1c1c[nH+]cn1C1CC1
",-0.3134,0.7661346122220001,4.863503266961319
"O=C(NCc1ccccc1CO)C1=Cc2ccccc2OC1
",2.2711,0.911307999627,2.2005868187252187
"O=C(CNC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCc1ccccc1
",2.8115,0.738784491534,2.7164998965577123
"O=C([O-])CCCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
",0.2479,0.400629655376,3.5600499261116827
"CCCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21
",3.3397,0.824418551931,3.280075734442663
"CCC[NH2+][C@@H](Cc1cc(C)nn1C)C[NH+](C)C
",-1.24248,0.648521272627,5.156552261455568
"Cn1cnn(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c1=O
",1.3495,0.777193107307,2.862906098844558
"COc1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1OC
",2.0726,0.7519681604430001,3.159910570544741
"C[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)NC1C(C)(C)SC1(C)C
",-1.9696,0.552730333908,4.6560684461392565
"CC[C@@](C)(Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-]
",1.23372,0.634420587356,3.2343067129505534
"Cc1cccc(NC(=O)[C@H]2CCC[NH+](Cc3cccnc3)C2)n1
",1.21862,0.903184039965,4.01413958146053
"CCNc1ccc(S(=O)(=O)[N-]c2cccnc2C)cn1
",2.61092,0.912023126251,3.319678707479349
"C=CCNC(=O)[C@H](C)Nc1cc(C(F)(F)F)ccc1C
",3.11642,0.8059817282230001,2.662302756006006
"O=C(NCc1nc2ccccc2[nH]1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1
",3.0271,0.457562533749,2.2733928656294378
"CCC[NH+]1CCC[C@@H]([NH2+]CC2CCC(C(=O)[O-])CC2)CC1
",-1.0465,0.6912206315,5.728418434659394
"C[C@@H](NS(C)(=O)=O)C(=O)Nc1ccccc1N1CCCCC1
",1.5531,0.868801834365,2.4295719514352463
"COc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(OC)cc1Cl
",3.2127,0.7589613751540001,2.1458313861970635
"CC(C)n1nccc1NC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1
",3.1116,0.772044659564,2.841730755981104
"CC[C@H](C)CN(CC)C(=O)c1ccnc(NN)c1
",1.8754,0.600846990604,2.8280610400823867
"CO[C@H](C)C(=O)Nc1ccc(OC(C)C)cc1
",2.4472,0.8549643950620001,2.187461291555902
"CCOc1ccccc1/C=C/C(=O)N1CCC(NC(=O)c2ccoc2C)CC1
",3.42092,0.76142750536,2.3048858138934314
"CC(=O)Nc1ccc(Cl)c(NC(=O)CCCOc2cccnc2)c1
",3.4911,0.7344431657100001,1.9253479623610588
"Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N[C@H](C#N)C(C)(C)C)c1
",3.33914,0.800142695058,3.1091558570863165
"COC(=O)c1sc(N2CCC[C@H]2[C@@H](C#N)c2ccccc2)nc1Cl
",3.859280000000001,0.748760931895,3.4904387041900953
"O=CC1=CCC[C@@H]([N+](=O)[O-])C1
",0.9409,0.3434444932240001,3.959449561062741
"Cc1ccc([N+](=O)[O-])c(C)c1OCc1nc(N)nc(N(C)C)n1
",1.62384,0.657509916806,2.595374264288971
"COCCOC(=O)/C(C#N)=C\c1cc(C)c(O)c(C)c1
",2.10562,0.386637388329,2.4410234876991304
"C[C@@H]1C(=O)NCC(=O)N1C[C@@H]1CN(C)CCO1
",-1.3361,0.6869897686149999,3.5814439656258825
"C#CCN1C(=O)/C(=N/NC(=O)c2ccc3c(c2)OCO3)c2ccccc21
",1.5292,0.680814906777,2.4723476433098157
"CC(C)COCCNC(=O)[C@@H]1CCCN1C(=O)C1CC1
",1.1762,0.722169581541,2.542313411765342
"COc1ccc(CNC(=O)Cc2ccc3c(c2)CCCC3)cc1
",3.4329,0.899610621245,1.7914718051207892
"CCc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(OC)cc4)CC3)sc2c1
",2.9898,0.558161905644,2.3096505567492507
"COc1ccc(OC[C@H](O)C[NH+]2CCc3c(cccc3NC(C)=O)C2)cc1
",1.0345,0.6893635011820001,3.826149597244069
"O=S1(=O)C[C@@H]2[NH+]=C([S-])N(c3cccc(Br)c3)[C@H]2C1
",-0.5818,0.719527178649,4.6458497786806765
"CC(C)n1ncc2cc(NC(=O)c3c[nH]c4cc(Cl)ccc34)cnc21
",4.3992,0.548434260442,2.41039121450817
"COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[O-])cc3n2)cc1OC
",1.7958,0.7045410398559999,2.7099276476435095
"Cc1ccc(N2CCC[C@@H](NC(=O)N3CCO[C@H](C)C3)C2)cc1
",2.39412,0.91116430992,2.8592195522360235
"C[C@H]([NH3+])CC(C)(C)Cc1[nH+]ccn1C
",0.4284,0.742917855854,5.512333760561599
"C[C@H]1CC[C@H](C)N(C(=O)Nc2ccccc2-c2ccncc2)C1
",4.4009,0.855218073444,2.8256300417465137
"Cc1ccc(CC(=O)Nc2cc(-c3cccs3)no2)cc1
",3.89272,0.768632593955,2.1315984754132518
"CC1(C)CCCN1C(=O)NCCc1cccc(C(N)=O)c1
",1.912,0.8934495308179999,2.287507811413601
"CCN(Cc1cccc(C)c1)C(=O)N[C@@H](C)Cc1ccc(O)cc1
",3.86332,0.8195623047310001,2.4623200310517426
"Cc1ccc2c(c1)CCCN2C(=O)C1CCN(c2ccc(-n3nc(C)cc3C)nn2)CC1
",3.78336,0.613648102028,2.5424202708240298
"CC[C@@H](Nc1cc(C)c(NC(C)=O)c(C)c1)c1ccccc1
",4.82504,0.793468721169,2.4159527837177173
"Cc1c(C(=O)N2CCO[C@@](C)(C(N)=O)C2)oc2ccccc12
",1.45762,0.918733660897,3.0937855706029627
"COc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)cc1
",3.52308,0.8814076841799999,2.560685648665034
"CO[C@@H](CNC(=O)CN(C)C(=O)c1ccccc1)c1cccc(Cl)c1
",2.9159,0.8184294788750001,2.5084828785245707
"O=C(CCc1ccco1)NCc1ccc(CN2CCCC2=O)cc1
",2.651,0.847599823988,2.042982034759248
"CCSCC[C@H](C)NC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1
",2.1488,0.7293729037100001,2.6934002411619358
"CC(=O)N(c1nccs1)C1CCCCC1
",2.8287,0.768303342691,2.4173248898235955
"CCOc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O
",4.0203,0.772682853942,2.56014181497903
"CC[C@H](C)NC(=O)CSc1nncn1-c1cccc(Cl)c1
",2.9275,0.822622109677,2.5996598595392726
"C[C@@H]1CCC[C@@H](OC(=O)c2cccc(CN3CCCC3=O)c2)C1
",3.5445,0.779501032129,2.8586090627255345
"C[C@@H](Sc1nnnn1-c1cccc(F)c1)c1cccc([N+](=O)[O-])c1
",3.5629,0.389445383156,2.7336648341853955
"COc1ccccc1N1CCN(CC(=O)N(C)Cc2ccc(Cl)s2)CC1
",3.1907,0.743622761012,2.1364833356175077
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)NC[C@H]1CCC[NH+](C)C1
",1.228,0.867542818001,4.432028543245014
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)c1cc(Br)c[nH]1
",2.5116,0.874718820897,3.3341757610329115
"O=C1CCCC[C@@H]1[C@H]1CCCCN1C(=O)C(F)(F)F
",2.6891,0.735539302097,3.1562851778700853
"Cc1ccc([C@@]2(C[NH2+]C(C)C)CC[C@@H]2C)cc1
",2.63452,0.818949945889,4.023201085102151
"O=C([O-])Cc1csc(NC(=O)c2ccccc2Cl)n1
",1.3412,0.932738636875,2.3628036605056497
"CCc1nn(C)cc1CNCCc1c[nH]c2c(CC)cccc12
",3.3585,0.6449665133560001,2.5939670457011057
"CCC[C@H]([NH2+]CC)[C@H]1CN(C(C)C)CCO1
",0.8476,0.7429005747399999,4.396187345519611
"COC(=O)[C@@H](C)CN(C)c1ncnc(OC)c1[N+](=O)[O-]
",0.6387,0.432904386589,3.160226123204845
"Cc1cc(C)c(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cc1C
",1.7815599999999998,0.910813021005,4.2369148215380505
"C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)c1ccc2c(c1)OCCO2
",2.7036,0.594190129051,3.20687708073931
"CS[C@H]1CC[C@@H](NC(=O)[C@H](C)NC(=O)c2cccs2)C1
",2.2667,0.878507850838,3.379248310856528
"COC(=O)CCn1ccc2c(Cl)cccc21
",2.8578,0.763352396597,2.0106100138098704
"NC(=O)C[NH+]1CCC(NC(=O)NCc2ccc(Cl)s2)CC1
",-0.2667,0.618944169002,3.695076736468676
"CC[C@H](NC(=O)Nc1nc(C(C)C)nn1C)c1ccc(F)cc1F
",3.4895,0.857640828266,3.1003552831934016
"CCc1ccc([C@H](C)C(=O)Nc2ccc(CS(N)(=O)=O)cc2)cc1
",2.7797,0.8376567230949999,2.4252260846995863
"O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc(Cl)cc(Cl)c1
",4.8948,0.531349239732,2.3890044229898297
"CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC
",4.30454,0.369568240431,2.53721680947365
"COc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)ccc1O
",0.6099,0.840128438603,2.4377298841684336
"FC(F)(F)c1cnn(-c2nc(Br)cs2)c1
",3.1101,0.799263854046,3.0105560081097336
"O=C([O-])c1nc2ccc(Cl)cc2cc1F
",1.3908,0.743424090341,2.678359760454949
"O=C(NC[C@H](O)C1CCOCC1)C(=O)Nc1c(F)cccc1F
",0.807,0.725415313205,2.8422875554316533
"COc1ccc2cc([C@H](C)[NH2+][C@H]3CC(=O)N(C4CC4)C3)ccc2c1
",2.2361,0.918510760524,3.773450016407288
"O=C([O-])C[NH+]1CCC[C@H](CBr)C1
",-1.5739,0.637409530204,5.887849312697999
"Cc1oc(C(=O)N2C[C@@H](C)Oc3ccccc32)cc1S(N)(=O)=O
",1.6631200000000002,0.905655488497,2.9763417449920926
"COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1
",0.76702,0.541480601446,3.3448944378681333
"C/C(=N/NC(=O)c1ccccn1)c1ccccc1Cl
",2.889,0.6849514203650001,1.9590720204475949
"Cc1csc([C@H](C)NC(=O)/C=C/c2cc(Br)cs2)n1
",4.1661199999999985,0.802525487212,3.1607285021071565
"CN(C)c1ccc(NC(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)cc1
",1.9386,0.886888431916,3.766717751996508
"C[C@H](c1cccnc1)N(C)C(=O)c1cc2c(cc1O)OCO2
",2.3491,0.942685525887,2.7865311427463126
"O=C(NCCn1cc[nH+]c1)[C@H]1CC=CCC1
",0.7747,0.761131704046,4.210504246758688
"Nc1cc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)ccc1Cl
",3.0989,0.636643656411,2.4462874248519704
"CCN(C[C@@H](C)C#N)C(=O)c1cc(-c2ccc(F)cc2)c(C)s1
",4.4844,0.775569477499,2.880642843893193
"C[C@H](CC#N)N(C)C(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1
",3.47718,0.8344885617710001,2.7765398409651154
"Cc1noc(C)c1CN1CCC[NH2+][C@H](C(C)C)C1
",1.08514,0.887194675342,4.042183419988197
"O=C(NCCCn1nc2n(c1=O)CCCC2)NC[C@@H]1CC[NH+](C2CC2)C1
",-0.8624,0.577415724611,4.369026919075502
"CC1(C)CCC[C@@H](Sc2ccc(F)cc2F)[C@H]1[NH3+]
",3.2461,0.864938437567,3.924887555760741
"CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C
",3.99584,0.793802919979,2.1160171781199217
"CSc1nnc(CCNC(=O)c2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1
",3.2865,0.4547781455830001,2.32157429799018
"COc1ccc(C2=C[C@H](C(=O)N3CCN(C(=O)c4ccccc4Br)CC3)N=N2)cc1
",3.6176,0.669322453367,3.0899389999008404
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCc3ccccc32)cc1
",5.1409,0.450549056589,2.106469384075771
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(C)c(C)c2C#N)C1=O
",3.03242,0.750051145334,2.9117617644331717
"CCCc1nc(CS(=O)(=O)CC(=O)Nc2ccc(Cl)cc2C)no1
",2.53742,0.8004498932269999,2.40431252426974
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)CCC(C)C
",2.6607,0.614094076913,2.8559514500594343
"COc1ccc(N[C@H](C)C(=O)NC(N)=O)c(OC)c1
",0.6991,0.741080533848,2.4068425121814325
"COC1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CC1
",1.7721,0.855753444605,2.9933166913515272
"Cc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",3.39062,0.49613471762,1.929338811435372
"Cc1cc(=O)n(C)cc1NC(=O)C1(C#N)CCCC1
",1.7162,0.885067727819,2.7619705411576536
"CCC[C@@H](C)[C@H]1CCC[NH+]1Cc1ccccc1NC(C)=O
",2.6285,0.8264599223129999,4.342221079089661
"COc1ccc(/N=N/c2ccc3c(c2)CCCN3C)cc1
",4.493,0.7432021285629999,2.301985612865966
"COC(=O)c1cc(Cl)nc(Br)c1
",2.2841,0.567970588542,2.3595146383309142
"Cc1ncsc1C[NH+]1[C@@H](C)CC[C@@H]1C
",1.40722,0.790782300897,5.008311198735932
"Cc1nc([C@H](C)Nc2nc(C(C)(C)C)nc3c2cnn3C)cs1
",3.59882,0.7745206298899999,3.2336604263107755
"CC1=C(C)C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)[C@H](C(=O)[O-])C1
",2.2364,0.8163081887970001,3.534239645129434
"CCN(C(=O)[C@H](C)c1ccsc1)c1ccc(Br)cn1
",4.0622,0.810644509268,3.136288734327766
"Cc1csc([C@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)n1
",1.56502,0.8503030197079999,2.9023631526718727
"Cc1ccc(N2C(=O)[C@@H]([C@H]3NCCc4c3[nH]c3ccccc43)[C@@H](O)N[C@H]2O)c(C)c1
",1.81844,0.450107982267,4.088153948244171
"C[C@@H](NCC1(c2ccc(F)cc2)CC1)c1ccc(S(N)(=O)=O)cc1
",2.8555,0.836852361348,2.638005804979306
"CCC[NH2+][C@H](Cc1cccc(O)c1)[C@@H]1CN(C)CCO1
",0.6073,0.816891400872,4.212489354557933
"Cc1nc(CC(=O)c2ccn(C)n2)sc1C
",1.91884,0.7680793834209999,2.6480369368867933
"COc1ccc(C(=O)NCCC2=NN[C@H]3CC[NH+](Cc4cc5ccccc5[nH]4)CCN23)cc1
",1.33,0.445179746177,4.29820750910988
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2cc(C#N)ccc2F)C1
",1.79708,0.8403791079649999,4.347317017011283
"CCCN1CCO[C@H](c2noc(C3(C(=O)OC)CC3)n2)C1
",1.0575,0.761626215433,3.3950486470229753
"C[C@H](c1ccncc1)N(C)C(=O)NCc1ccccc1OC(C)(C)C
",4.1615,0.853753079611,2.734393771978944
"Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O
",3.3535,0.816102592282,2.260409258154665
"CC(C)CC(=O)NCCc1ccccc1
",2.3914,0.7857136680079999,1.4984320199028185
"COC[C@@H](C)n1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O
",2.1724,0.8529063982070001,3.067414218104643
"COC(=O)[C@]1(C(C)C)O[C@]1(C)c1cccc(C(F)(F)F)c1
",3.5186,0.618689960149,3.5925340290649883
"CC[NH2+]C[C@H](C)Cc1c(C)nn(Cc2ccccc2)c1C
",2.31014,0.8338244584260001,3.404447603998204
"COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1
",3.69844,0.27467991739500003,2.831511237705813
"CC(C)NC(=O)CCNC(=O)c1cnc(Cc2ccc(F)cc2)s1
",2.5175,0.805654686238,2.2081912425663663
"C[C@H]1CC[C@@H](C)[C@@](C[NH3+])(Nc2ccc(Cl)c(Br)c2)C1
",3.9512,0.825210884394,4.234424316132465
"C[NH2+]CC/C=C/C[C@H]1C[C@H]2CC[C@@H]1C2
",1.9522,0.511605302083,5.451022723746823
"COc1c(C(=O)N2CCO[C@@H](C(N)=O)C2)sc(C)c1Br
",1.15392,0.884815631719,3.2768291227210535
"Nc1cc(CSc2ccc(C(F)(F)F)cn2)ccc1O
",3.6805,0.501499652324,2.3436399911956336
"C[C@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccc(Cl)nc2)C[C@H](C)O1
",1.3915,0.857941048875,4.801029077476191
"NC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)CS[C@@H]1N=Nc2nc3ccccc3n21
",3.4416,0.7410592787960001,4.454601832590711
"CC(C)C(=O)Nc1c(N)cnn1C
",0.5968,0.71613779497,2.563483188922854
"CC(C)(C)C(=O)NC[C@H]1CCCN(C(=O)c2c[nH]c3cccc(F)c23)C1
",3.3215,0.86705883082,2.8875844834599413
"C[NH2+]CCCc1n[nH]c(NC(=O)c2c(F)cccc2F)c1C#N
",0.93768,0.701002810704,3.518866455666142
"CSc1ccc(C(=O)/C=C/c2ccsc2)cc1
",4.3661,0.44174549294,2.2077717623743065
"NC1=[NH+]C[C@H](c2cccc(F)c2)N1Cc1cccs1
",0.8394,0.886059106728,3.669280965492828
"C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
",4.0012,0.701088416752,2.5742068321731537
"CC1(C)C[C@@H]1[NH2+]Cc1ccc(C(=O)[O-])cn1
",-0.693,0.761657486946,4.533537413888442
"CC(=O)Nc1ccc(/C=N/NC(=O)c2cc(F)c(F)cc2Cl)cc1
",3.3405,0.494352171729,2.0460936431508583
"Cc1ccc(C)c([C@H]([NH3+])CCCCC(=O)[O-])c1
",0.89674,0.75550283199,3.7545780139639273
"CC(C)c1cnc(C[NH2+][C@](C)(CO)C2CCCCC2)o1
",2.1927,0.842451011205,4.11779523993717
"O=C1OCC[C@H]1Sc1nnc(Nc2cccc(F)c2)s1
",2.8284,0.870067197384,2.94469605463971
"Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C[C@@H]2C)c1
",3.16922,0.827272382073,2.8530471669246364
"CC[C@@H](CSC)N(C)C(=O)N[C@H]1CCCN(CC(F)(F)F)C1=O
",2.3227,0.796667696959,3.7015064030900873
"CC(C)CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C
",-1.1368,0.8068080781649999,3.4730593774165923
"CCC(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccccc2Cl)CC1
",4.1788,0.637907038272,2.2413328239469816
"O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCC[NH+]1Cc1cccc(F)c1
",3.199,0.667358536912,3.805878423531256
"O=C(Cc1ccc(F)c(F)c1)Nn1cnc2ccccc2c1=O
",1.9875,0.807950861446,2.1589539741572668
"Cc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
",3.25752,0.384425930782,2.2403526375837792
"Cc1cc(=O)[nH]c(-c2ccc(NCc3ccccc3C)nc2)n1
",3.06084,0.767835748151,2.3524125002465617
"COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C
",4.7133,0.481502835162,3.624428959812088
"CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",3.4904,0.687102731064,3.2496415618975423
"C[NH2+]Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H]2OC)c(F)c1
",0.3647,0.813590131349,3.886376498319872
"CC(C)N(C(=O)NC(=O)Nc1ccccc1)S(C)(=O)=O
",1.5981,0.8935501691840001,2.328749177104065
"O=C1[C@H]2CCCCN2C(=O)CCN1C[C@@H]1CCS(=O)(=O)C1
",0.0345,0.741058822149,3.366384392938404
"C[C@@H](Cc1cccs1)NC(=O)C(=O)Nc1cc(F)cc(F)c1
",2.7122,0.845778743513,2.668261484852648
"Cc1noc(CCNC(=O)NCc2ccc(N3CCCCC3)cc2)n1
",2.4102200000000003,0.84158256612,2.1487300559869684
"COc1cccc(C(=O)O[C@H](C)C(F)(F)F)c1F
",2.9419,0.617277582104,2.7256461564857406
"CN(CC1CC[NH2+]CC1)C(=O)c1cc([N+](=O)[O-])cn1C
",-0.0213,0.6395525727019999,3.693997473713116
"c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2
",3.6302,0.666754773807,2.325007331502261
"CCC(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1C
",3.74952,0.824651301642,2.2027418450586307
"c1cnc(N2CCC[C@@H](C[NH2+]Cc3cnc4cnccn34)C2)nc1
",0.4993,0.754443813362,3.8799801056786074
"Cc1c([C@@H]2[C@H](C(=O)[O-])CC(=O)N2C(C)C)cnn1C
",-0.22358000000000006,0.7808076800579999,3.976516526982511
"CNC(=O)CN1CCN(C(=O)c2cccc(OC)n2)CC1
",-0.406,0.8472201706170001,2.0914949894021824
"CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)/C=C/c3cccnc3)cc21
",3.505,0.826103018349,2.479711791797536
"COc1ccc(C)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
",1.81472,0.759018198988,2.233103402650828
"C#CCN(CC(=O)[O-])C(=O)[C@H]1C[NH2+]C[C@H]1C
",-2.9726,0.5397441771379999,5.463742126784859
"COC[C@@H](NCc1cnc2ccsc2c1)c1ccc(F)c(F)c1
",4.0518,0.7113645087809999,2.8965008858512338
"Cc1nn(CC(=O)NNC(=O)c2ccc(Br)cc2)c(C)c1[N+](=O)[O-]
",1.63184,0.606709913178,2.207430673812503
"CCc1nn(C)c(NCC[C@@H](C)[S@@](C)=O)c1[N+](=O)[O-]
",1.4597,0.611739148967,3.912979296213281
"CCc1ccc([C@@H](C)NCc2nc3c(s2)CCC3)cc1
",4.045,0.864257190335,2.6790265586184887
"CO[C@H](C)C(=O)Oc1ccc(Br)cc1Br
",3.1519,0.6188659921840001,2.6390934974155837
"CS(=O)(=O)N(CCCC(=O)Nc1cccnc1)c1cc(Cl)ccc1Cl
",3.5733,0.749312212536,2.2386318381833323
"Cc1cn2c(=O)c(C(=O)N[C@H]3CCC[C@@H](C4CC4)C3)cnc2s1
",2.76302,0.935196405021,3.3448510960767965
"COc1ccccc1NC(=O)c1sc2ncn(C[C@@H](O)CO)c(=O)c2c1C
",1.38052,0.593214585844,2.763168109680457
"O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1cc2ccccc2o1
",2.0338,0.701352486803,2.6604874999305643
"CCOC(=O)C1=C(C)C(C(=O)Nc2ccc(OC)c(Cl)c2)=N[C@H]1C
",3.0098,0.8192314385330001,3.0034343364478393
"O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)C1=NN(c2ccccc2)C(=O)CC1
",2.359,0.746373555787,3.8092800214294336
"Cc1cc([C@H](C)NC(=O)NCCc2nnc3n2CCCCC3)c(C)s1
",3.28574,0.843693556649,3.0060845346149616
"Cc1nn(C2CCCCC2)c2[nH]c(-c3ccccn3)nc12
",3.63502,0.759556612364,2.671941883459464
"Cc1nn([C@H]2CCC[C@]([NH3+])(C(N)=O)C2)cc1Cl
",0.42602,0.8216426826279999,4.392994004763431
"O=C1CCCN1Cc1ccc(C[NH2+]Cc2c[nH]nc2-c2cccs2)cc1
",2.5242,0.67285089075,3.3714334854676564
"C[C@H](Sc1ccccn1)C(=O)N(C)CCCc1ccccc1
",3.6534,0.711995635976,2.4952022522819384
"CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1
",2.7447,0.510118258445,2.460837471652219
"Cc1cc(SCc2nc(N)nc(N)n2)nc2c(C)cccc12
",2.4933400000000003,0.7151476440569999,2.508581669841844
"CCc1oc2ccccc2c1/C=C/C(=O)N(C)C1CC[NH+](C)CC1
",2.1439,0.8770612156550001,3.607720813039792
"Cc1oc2cc(OCC(=O)[O-])ccc2c(=O)c1Oc1ccc(Cl)cc1Cl
",3.32922,0.647814925787,2.6220025663867386
"Cc1ccc(C(=O)N2CCc3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc32)cc1
",4.29326,0.624553544986,2.181834207581176
"CCC[C@]1(C)CC(=O)NC(=O)[C@@H]1c1cccc(C)c1
",2.93152,0.840729271523,3.3963588465091386
"Cc1cccc(-c2ccnc(N)n2)c1C
",2.3426400000000003,0.767365829373,2.0124770748478724
"C[C@H]([NH2+][C@H]1CCc2n[nH]cc2C1)c1ccc(F)cc1F
",1.8698,0.8899602471170001,4.585837532695585
"COc1cccc(CC(CO)(CO)Cc2ccccc2)c1
",2.4514,0.821400107625,2.1484820819706307
"C[NH+]1CCN(CCOc2ccccc2Cl)CC1
",0.5491,0.862935905248,3.2340967231278395
"C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C1CC1
",3.1085,0.840898728953,4.337459501694694
"C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3c(F)cccc3F)C3CCCC3)cc2)C[C@H](C)O1
",4.3477,0.576329505784,3.1679387811441684
"CCOC(=O)Cn1/c(=N/C(=O)CN(C)S(C)(=O)=O)sc2c(C)cc(C)cc21
",1.20144,0.671106465002,2.7858221156841747
"Cc1cc(CNC(=O)N[C@@H]2CCCC[C@@H]2CO)no1
",1.33332,0.7762641490180001,3.111460424418409
"Nc1nnc(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)s1
",4.1222,0.466107851674,2.2199701865843444
"C[C@@H](Sc1ncccn1)c1c(F)cccc1F
",3.6081,0.600567236065,2.7753359989137607
"COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1
",4.9755,0.550147550156,3.3718574894993534
"Cc1c(C(=O)N2CCCC[C@@H]2CNC(N)=O)nnn1-c1cccc2ncccc12
",1.78692,0.7053177966940001,2.969974294572188
"CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Br)cc2)o1
",5.1964,0.586461339492,2.8547504739762766
"CCCCN(C)c1ccc(NC(=O)NCc2cnn(C)c2C)cc1
",3.28652,0.805265679533,2.2073790726467344
"C[C@@H](CC(=O)NCCc1c[nH]c2ccccc12)NC(=O)c1ccccc1
",3.0352,0.606452883213,2.3764593296137875
"O=C(OCc1ccccc1)N(C[C@H]1CCC[NH2+]1)C1CC1
",1.5134,0.8936682945990001,3.640322049334669
"Cc1cc(CNS(=O)(=O)c2cccc(Cl)c2)c(C)n1-c1ccc(F)cc1
",4.36514,0.671160868054,2.125398720232891
"Cc1c(C(=O)Nc2ccc(I)cc2)oc2c1C(=O)CC(C)(C)C2
",4.60002,0.6870786918359999,2.4641397729738337
"CC(C)[C@@H]1C[NH+]([C@@H](C)c2nc(-c3cccnc3)no2)CCS1
",1.8489,0.938051676706,4.725799828695803
"COC(=O)CCC[NH2+][C@H]1CCCc2cccnc21
",0.9756,0.633807363552,3.8241912779763623
"COC(=O)c1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)ccn1
",3.1054,0.736315255017,2.597954200701233
"COc1ccc(NC(=O)N2CC[NH+](C(C)C)CC2)cc1C
",1.14442,0.888744370452,3.218262983827395
"Cc1cc(C(=O)NCCc2nc3ccc(F)cc3[nH]2)ccc1F
",3.12202,0.766809765169,2.0513161043347807
"C[C@@H](NC(=O)CCC(=O)N1CCOCC1(C)C)C(=O)c1ccccc1
",1.7916,0.802713411063,2.8518051432164033
"CC(C)N1[C@H]2CC[C@@H]1C[NH+](Cc1ccc(OC(F)F)c(F)c1)CC2
",2.4571,0.8840635389239999,5.24009891505022
"Cc1cccc(C(=O)N[C@H](C(=O)N2CCCC2)C2CCN(C(=O)CCc3ccccc3)CC2)c1
",3.58722,0.668211619589,2.666529689245044
"O=C(c1ccc(Br)c2ccccc12)N1CCOCC1
",3.0747,0.7983860838519999,1.8786472652028399
"Cc1cc(C)c(CNC(=O)N(Cc2cccc(O)c2)C2CC2)c(=O)[nH]1
",2.57154,0.7794241859819999,2.448425149220121
"COCC(=O)N1CCC(CN2CC[NH+](C)C[C@@H]2C)CC1
",-0.9098,0.761528194246,4.18750346676152
"CC(C)(C)NC(=O)NC(=O)CSc1nc(-c2ccncc2)n[nH]1
",1.5831,0.738405306331,2.5801361672046017
"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
",2.70152,0.7269857421670001,1.804325995706327
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2
",2.89354,0.78732829666,3.319813107260055
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1cccc(Cl)c1
",1.9859,0.820403214243,4.591727780848383
"CC[C@H](CC[NH3+])NC(=O)C1(CC)CCCC1
",1.4836,0.716285699729,3.731967979834123
"O=C1C[C@H](N2CCN(c3cccc[nH+]3)CC2)C(=O)N1c1ccc(F)cc1
",1.0939,0.784061468729,3.5193504065368657
"CSc1ccc(NC(=O)c2ccc(SC(C)C)cc2)cc1
",5.1613,0.7424264337890001,1.8778582227789755
"Cc1ccc(NC(=O)c2cc(C)c(-c3ccc(F)cc3)s2)cc1S(=O)(=O)N1CCOCC1
",4.44424,0.5675512189249999,2.3385217423959372
"O=C(Nc1nc2c(s1)COCC2)N1CCSC2(CCCCC2)C1
",3.4994,0.8205994900749999,3.70142180316921
"C[C@H]1C[C@H]1C(=O)Nc1ccc(/C([O-])=N/S(=O)(=O)c2ccccc2Cl)cc1
",2.4303,0.624508912357,3.3051700783387723
"C[NH2+]C[C@@H](CCc1cccs1)c1ccccc1Br
",3.4202,0.820941750464,3.5858057750177816
"CC[C@@H](C(=O)Nc1ccc(NC(C)=O)cc1)n1cnc2ccccc2c1=O
",2.9447,0.721166844304,2.5072033242553555
"Nc1ccc(Oc2cncnc2)nc1
",1.2461,0.776169834242,2.423651317399456
"COC1CCC(CC(=O)N2CCC(O)(C(F)(F)F)CC2)CC1
",2.4975,0.867071956444,2.74626028026368
"O=C1NC(=S)N=C([O-])/C1=C\C=C/c1c([O-])[nH]c(=S)[nH]c1=O
",-1.38081,0.47931302593,4.260019328934193
"COc1ccc2c(c1)[C@]([NH3+])(CC[C@H]1CCCO1)CCC2
",2.4279,0.917683331213,3.721111803252613
"N=C1NC(=O)N(CC2CC2)C12C1CC3CC(C1)CC2C3
",2.59377,0.7959111744990001,5.0385991962011545
"C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc([C@@H](C)O)c1
",3.7993,0.8542213020620001,2.546979772927223
"Nc1[nH]nc(C(=O)NCc2ccc3nonc3c2)c1-c1ccccc1
",2.1251,0.527173257744,2.5160666207920284
"COc1cccc(CNC(=O)[C@H]2CCCN(c3nc4ccccc4o3)C2)c1
",3.3692,0.736462141796,2.5685807367495896
"C[C@H](N[C@H]1CC[NH+](C2CC2)C1)c1c(F)cccc1Cl
",1.9493,0.868343808547,4.6758266383385605
"O=Cc1nc2ccccc2n1CCCCOc1ccccc1
",3.708,0.478894104579,1.9939657240506623
"C[C@H](C(=O)NCCOc1cccnc1)c1ccc2c(c1)OCCO2
",2.1515,0.825845258715,2.6510200507335533
"COC(=O)c1c2c(cc3nc4ccccc4nc13)OCO2
",2.2983,0.5044048181390001,2.377342737708336
"Cc1cccc(C)c1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl
",3.97874,0.845018829031,1.848460652094712
"CC(C)c1ccccc1NC(=O)N1CCC[C@H](C(F)(F)F)C1
",4.6162,0.8112155961159999,2.5966271973368844
"COCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2
",4.6774,0.605701633879,3.252541255781429
"CCS(=O)(=O)CCN(C)C(=O)Cc1csc(-c2ccc(C)o2)n1
",2.14712,0.761884389175,2.6584079048419635
"COc1ccc(CC2CC[NH+](Cc3c[nH]nc3C)CC2)cc1
",1.76432,0.8900076787119999,3.7303747994944487
"CCn1c(SCc2ncc(-c3ccc(OC)cc3)o2)nnc1-c1ccncc1
",4.3159,0.414812920781,2.3319118598596607
"COc1cccc(CN(C)C(=O)c2ccc(C)cc2O)c1
",2.98142,0.929849453096,1.8213603313075024
"CCOC(=O)c1sc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)nc1-c1ccccc1
",2.3493,0.715909788763,2.719515941025808
"Cc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CCn2cnc3ccccc32)cc1C
",4.42274,0.504052051642,2.9218129283679097
"Nc1cc(C(=O)Nc2c(F)cccc2F)ccc1F
",2.9384,0.813545625471,1.8492587068381263
"Cc1nc(CNC(=O)[C@H](C)S(=O)(=O)C(C)C)c(C)s1
",1.58784,0.903949421329,3.2049071164846925
"COCCn1cc(N[C@H](C)C[C@@H]2CCCC[NH2+]2)cn1
",0.8359,0.781618404495,4.373212359150344
"Cc1nnc(N2CCO[C@H](C(N)=S)C2)s1
",0.33782,0.773962948057,3.4518230029100883
"CC(C)n1ncc2c(C(=O)N3C[C@H]4CCC[C@H]4C3)cc(C3CC3)nc21
",3.7617,0.83086297667,3.299759105658471
"CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O
",4.0334,0.5959725282370001,2.580569098844558
"CCC[C@@H](C)NC(=O)Cc1cccc2ccccc12
",3.6871,0.843324797394,2.1618340657259285
"CCC[C@H]([NH2+]C)c1ccn(Cc2cc(C)nn2CC)c1
",2.0956200000000003,0.82894816493,4.055040020156951
"Nc1ccc(C(=O)N2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)cn1
",1.6126,0.739047436187,2.468686720232892
"COc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C[NH+](Cc2ccccc2)CC4)c1
",3.2806,0.432960725824,3.6216489324219956
"Cc1csc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
",2.09132,0.925861021336,2.334870609934009
"Cc1ccc(C(=O)NCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1
",3.25562,0.869347869166,2.1194166419701155
"O=C(Nc1cccnc1)c1nnn[n-]1
",-0.5239,0.709567445142,3.57695488212741
"COc1cc(CC[NH2+][C@H](C)c2ccc(N3CCCCC3)cc2)ccc1O
",3.2582,0.7883548180840001,3.2266962526907115
"CC[C@@H]1Oc2ccc(NC(=O)c3ccccc3OC)cc2CN([C@@H](C)CC)C1=O
",4.2456,0.7608096516509999,3.0788259750646887
"C[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CCSc1nccc(=O)[nH]1
",-0.5305,0.504070646808,4.5076512689593216
"O=C(Nc1nc2ccccc2s1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
",4.0804,0.7065147189759999,2.561178922129381
"CCO[C@@H](C)c1noc(C[NH+](C)[C@@H](C)c2cccc(Cl)c2)n1
",2.5964,0.8480004202500001,4.351786497764441
"Cc1[nH+]ccn1C[C@H](C)C(N)=S
",0.53282,0.710289513848,4.8803782861733485
"CCCCN(C)C(=O)C1CCN(C(=O)N[C@@H]2CCCC[C@@H]2CC)CC1
",3.6353,0.7735223516709999,3.0488011053489217
"CC(C)Oc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
",2.6976,0.725875994102,2.2197629015164697
"C[C@H](NC(=O)C[S@@](=O)Cc1nc(-c2ccccc2)no1)c1ccccc1
",2.8627,0.686912709252,2.9558275344601164
"C[C@H]1CN(Cc2ccccc2NC(=O)C2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1
",3.4379,0.8749622150749999,3.488633478607527
"Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Br
",3.10872,0.8942702014180001,1.7014427883984309
"Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)NCc1ccco1
",1.7461400000000002,0.8498572977869999,2.6706389990438346
"COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)cc(OC)c1
",4.77614,0.493475292116,2.220544801968959
"Cc1cc(N)ccc1SC[C@@H]1CCCCO1
",3.23842,0.636986044868,2.7037144225218714
"COc1cc2c(cc1[C@H]1CC(=O)Nc3cc4[nH]ncc4cc31)CCC2
",3.5343,0.7360781377600001,3.1532531479811436
"Cc1ccccc1-n1c(S[C@@H]2C[C@H](C)OC2=O)nc2ccccc2c1=O
",3.49022,0.5128250548219999,3.046743950260532
"CC(C)N(CC(N)=O)C(=O)c1sc(-c2ccccc2)nc1-c1ccccc1
",3.813,0.685670902364,2.2136561237813406
"NC(=O)NCCCCC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",1.0249,0.645772916738,2.8689442736511843
"C[C@H](C[NH+]1CCCCC1)[NH2+][C@H]1CCCCC1(C)C
",0.9759,0.7568855307889999,5.53871091895217
"CCc1ccccc1NC(=O)c1cc(C)cc(F)c1
",3.94882,0.8556975029680001,1.7126849377190023
"CC(C)[C@H](CO)N(Cc1ccccc1)S(=O)(=O)c1cnn(C)c1
",1.6279,0.84020642517,2.9439922944426424
"CC[C@@H](C)[NH+]1CCN(c2ccc(C(C)=O)c(O)c2)CC1
",1.0982,0.8208232682719999,4.047385299877232
"CC[C@H](C)C(=O)NCC(=O)NCc1ccc(C(=O)N(C)C)cc1
",1.1669,0.801540416667,2.3571056230495198
"O=C(NCc1ccc(F)c(Cl)c1)N[C@H](CO)c1ccc(Cl)cc1
",3.6653,0.744291784585,2.425172170816269
"CN(C)C(=O)CCNC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.0866,0.850850531557,3.2776964993361233
"CC1(C)CCC(C#N)([C@](C)(O)c2cc(F)cc(F)c2)CC1
",4.2824800000000005,0.847793034059,3.7413892737691103
"CSc1cccc(NCc2cccc(C)n2)c1
",3.72402,0.806065066391,1.9966800826254865
"CC[C@H](C)N(CC)C(=O)C[C@@H]1CCCC[NH2+]1
",1.1394,0.76072293074,4.508542590274857
"N#CCSC1[NH+]=c2ccccc2=[NH+]1
",-3.35902,0.525088606303,5.056481045555383
"CCCc1cc(C(=O)NCCCN2CCCCCC2=O)sc1C
",3.5315199999999995,0.756392798558,2.3170664001927683
"O=c1[nH]c(/C(Cl)=C/c2ccsc2)nc2scc(-c3cccs3)c12
",5.5115,0.497583017666,2.8949007373825597
"CCOC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CC(C)C)c1NC(=O)C(C)(C)C
",2.9525,0.381762451421,3.033601505800199
"Cc1cn2c(CN3CCO[C@H](c4ccc(F)c(F)c4)C3)c(C)nc2s1
",3.86434,0.685022090794,3.1664619994036918
"CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-n2cccc2)cc1
",4.29982,0.334134638572,2.382195492712164
"CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)OCC2(C)COC2)c1
",3.908,0.788028111505,2.4523734289900183
"CC[NH2+][C@]1(CO)CC[C@@H](N2CCO[C@H]3CCC[C@@H]32)C1
",0.1066,0.781646549145,4.98187370477299
"O=C(Cc1ccccc1)NCc1cc(=O)n2nc(-c3ccccc3)sc2n1
",2.6769,0.57864288202,2.1309744525877754
"C[NH2+][C@H](CCO)c1ccccc1
",0.3033,0.678479894597,3.62857856897878
"N#C[C@H](NC(=O)c1ccnnc1)c1ccc(OCc2ccccc2)cc1
",3.05028,0.73385654807,2.689279726374922
"CC(C)(C)CN1C[C@H]([NH2+]Cc2ccc(Oc3ncccn3)cc2)CC1=O
",1.9793,0.8645741306479999,3.764602414852874
"O=C(N[C@H]1CCOc2ccc(Br)cc21)C1(c2ccc(F)cc2)CC1
",4.2598,0.816285438435,2.782222074004398
"C[C@H]1CCC[C@H](NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)[C@@H]1C
",4.5446,0.551765154148,3.2089754192450224
"C[C@H]1CCC[C@H](C)N1C(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)[O-]
",0.3194,0.746954759506,5.112489644043997
"N#CCOc1cccc(CC(=O)Oc2ccc(C#N)cc2F)c1
",2.74786,0.622770859783,2.270939536287443
"CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1OCC
",4.1177,0.743129753501,2.2985216694388377
"Cc1cccc(NC(=O)CN2CC[NH+](CCC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1C
",2.7780400000000003,0.587272450079,3.0616156399419188
"COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1OC
",4.5938,0.593955829587,2.1858503176921413
"Cc1sc(NC(=O)c2ccncc2F)c(C(N)=O)c1-c1ccccc1
",3.60882,0.730594839022,2.2149642032096093
"CC[C@@H](C)N1C(=O)/C(=C/Nc2cccc(C(=O)[O-])c2)C(=O)NC1=S
",0.3877,0.46417460946,3.3983053423649974
"C[NH+](Cc1ccccc1)[C@H]1CCCN(c2ccc(C#N)cn2)C1
",1.63698,0.941654398724,3.8459150120001393
"CSC[C@@H](C)NC(=O)NCCc1nc(-c2ccc(Cl)cc2)no1
",2.9832,0.79058335507,2.7814035539523654
"C#Cc1cccc(NC(=O)CN(C)C(=O)c2c(Cl)cccc2Cl)c1
",3.6854,0.821784821335,2.2140894473466624
"CN(C[C@@H]1CCCO1)C(=O)c1ccc(Sc2ccccc2Cl)nn1
",3.5322,0.7939339937019999,2.9286643030030226
"Cc1nc(C)n(-c2ccc(C(=O)N[C@@H](C)[C@H]3CCCO3)cc2)n1
",2.1814400000000003,0.941863643391,3.0323242321714736
"CC[C@@H](Nn1cccc1)c1cccc(Br)c1
",3.9454,0.8659324896100001,3.1230512118195297
"CN1CC[NH+](C)C[C@H]1[C@H](O)Cc1ccncc1
",-1.1863,0.731120464985,4.698510223679274
"Cc1cc(OCC(=O)Nc2cc(F)ccc2C)nc(N2CCC[C@@H](C)C2)n1
",3.48634,0.85098015642,2.7159668870083924
"COc1ccc(CN2CCO[C@@](C)(c3cnn(C)c3)C2)c(OC)c1OC
",2.1935,0.7885038492199999,3.2018564802987197
"Cc1ccc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c(C)c1
",2.0455400000000004,0.6412172073560001,2.4540732773628005
"O=c1[nH]c(N2C[C@@H]3CC=CC[C@H]3C2)nc2c1cnn2-c1ccccc1
",2.5112,0.730938309241,3.5012442832521007
"C[C@@H]1CC[C@@H](C)[NH+]([C@@H]2CCCC(C)(C)[C@@H]2[NH3+])C1
",0.8789,0.692451525251,5.859484701100852
"COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccc4c(c3)OCO4)o2)cc1
",4.5238,0.407404151643,2.3699194107827357
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)n1
",3.1909,0.81998105897,2.0604623231388377
"CCC[NH+]1CCC(CNC(=O)C(=O)Nc2nn(C(C)C)cc2C#N)CC1
",0.09528,0.6417931388620001,4.044816027925199
"O=C(C[C@H](O)c1ccccc1)N[C@H](c1nccs1)C1CC1
",2.8341,0.856270891722,3.091413819274779
"CCN1CC[NH+](C[C@@H](C)CNC(=O)N(C)C2CCC2)CC1
",0.0368,0.746854600792,4.24212016615259
"CCCOc1ccccc1/C=C1\C(=O)NN(c2cccc(Br)c2)C1=O
",3.6993,0.597172238253,2.2929153748548643
"O=[N+]([O-])c1ccc(N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)c(F)c1
",2.8983,0.5896163244899999,3.2269251466416176
"CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
",4.0299,0.817244690048,2.837863099848008
"O=C(CCN1CCCC1=O)N[C@H]1CC[NH+](CC2CCCC2)C1
",-0.0375,0.744876641743,4.2120426906447515
"Cn1c(=O)c(C=O)cc2ccccc21
",1.351,0.638876370412,2.0719918282956886
"COc1ccc(Oc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2N)cc1
",3.1949,0.656900471922,2.1489286746480065
"CCc1nnc(C[NH+](C)Cc2ccc(F)c(F)c2)o1
",1.1251,0.895006880052,3.9057978780142673
"CCCCOC(=O)[C@H](C)NC(=O)c1c(C)nn2cccnc12
",1.49932,0.651661708046,2.8569800220531523
"CCCCn1c(N2CC[NH+](Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
",0.43692,0.629856207086,3.4705592816069686
"O=C(Nc1ccc(F)cc1)c1cccc(Oc2cnccn2)c1
",3.6603,0.7772098828239999,1.8783636535708477
"Cc1ccc(CCC(=O)N[C@@H](c2ccccc2)c2ccncc2)cc1
",4.22842,0.705358423715,2.2776147918167595
"Cc1ccc(CNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2cccc(C)c2)CCO3)cc1
",3.81674,0.6215799619269999,2.144538073756884
"CCS[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cccc(N(C)CC)c2)C1
",2.8716,0.7694906167929999,3.3008909362425016
"CN1CC[NH+](C)C[C@H]1[C@@H](O)Cc1ccc(C(C)(C)C)cc1
",0.7162,0.87350142639,4.3577760780603585
"COc1ccc(OC)c(/C=N/C(=O)CC#N)c1
",1.56298,0.745122114873,2.5783579075361374
"COc1ccc(Cl)cc1NC(=O)NC1CCC1
",3.0226,0.8617340851459999,1.6920773838045484
"C[C@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)N1CCC2=NC=N[C@@H]2C1)OC(C)(C)CC3
",2.9028,0.551030428033,4.604018455119896
"COc1ccc(OC)c2[nH]c(C(=O)N3CCN(c4ncnc5[nH]cnc45)CC3)cc12
",1.8138,0.534206978394,2.730752016823072
"CC(C)[NH+](Cc1cccc(F)c1)Cc1ccc(C(C)(C)O)o1
",2.6396,0.8578986638889999,3.976304120413808
"C[NH+](C)CCNC(=O)C[C@H]1C[NH2+]CCO1
",-3.4006,0.459174866095,5.429894431481516
"C[C@H]1CCC[C@@](CNC(=O)c2cccc(SCC#N)c2)([NH+](C)C)C1
",2.12548,0.778912730149,4.166147423039286
"CC(C)[NH2+]CC(C)(C)COC1CCOCC1
",1.18,0.752688503758,3.6981733005231567
"CC(C)c1nc([C@H](C)[NH2+][C@H]2CCCc3[nH]c(=O)ccc32)cs1
",2.6568,0.906794154886,4.37544112426758
"CCN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@@H]1c1ccc(C(C)C)cc1
",3.2031,0.7269020454359999,3.3117287250650724
"COCCCNC(=O)N(C)Cc1ccc(OC)c(O)c1
",1.5787,0.751557294472,2.0417611100767523
"C[C@@H](OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(Cl)cn1
",3.2766,0.354981461024,2.8178336983628327
"Cc1nc(-c2ccc(CCNC(=O)c3cccc[n+]3[O-])s2)cs1
",2.78592,0.567514545484,2.747959353393414
"Cc1cc2ncn(-c3ccc(N)c(N)n3)c2cc1C
",2.20174,0.698113610202,2.5271914689236468
"COc1nn(C)cc1C(=O)N1CCN(CCn2cc[nH+]c2-c2ccccc2)CC1
",1.1693,0.63617918492,3.1606682182245223
"COCCN[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
",3.3279,0.510433421624,2.538827459277808
"CCn1ccc(C(=O)N2CCC[C@@H](CCc3ccccc3C(F)(F)F)C2)n1
",4.4068,0.739021037636,2.8408373323525216
"COCCc1cc(NC(=O)C(C)(C)F)n(C)n1
",1.2956,0.8572332532670001,2.771792735686711
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1
",2.6791400000000003,0.7899227247280001,3.0025481540435592
"O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1
",2.7956,0.744024302315,2.846852495923901
"CCN1C[C@@H](C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)CC1=O
",1.1982,0.8414072197300001,2.798968252690712
"CC[C@@H](C)[C@@H](C)N(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC1
",2.7467,0.709408689858,3.108752688747158
"CS[C@H]1CCCC[NH+](CC(C)(C)CCC#N)C1
",2.11678,0.8180278564899999,5.093903540093968
"CN(CCc1ccc(F)cc1)C(=O)NCc1ccc(N2CCCC2)[nH+]c1
",2.6241,0.8612848789669999,3.0130104125405843
"O=C(N[C@H]1CCc2ccccc21)N1CCN(C(=O)c2ccccc2O)CC1
",2.5471,0.857417240062,2.5147065475502792
"CCC(C)(C)c1ccc(OCCN2CC[NH2+]CC2)cc1
",1.632,0.8634771428329999,3.1393878601687657
"C=CCC[NH+]1CCN(Cc2ccon2)CC1
",-0.0488,0.7304399494399999,4.337343565364698
"CC[NH2+][C@@H]([C@@H]1CCCc2cccnc21)[C@H]1CCOC1
",1.4899,0.9003145649169999,4.424566623824774
"N#C[C@@H]1CCCC[C@H]1OC(=O)CCc1cc(Cl)cs1
",3.95968,0.76328530926,3.5419501680081535
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@@H](SCC(=O)Nc4cccc(C)c4)N3N2)cc1
",3.73502,0.7209020688500001,3.7109623174484216
"COc1c(Cl)cc(/C([O-])=N/S(=O)(=O)CCCF)cc1Cl
",1.7983,0.586922783321,3.2964281321113216
"CC1(C)CCCC[C@@H]1[NH2+][C@@H]1CCSc2c(F)cccc21
",3.8948,0.846387440253,4.338620528647002
"Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3)N=C2N2CCOCC2)cc1C
",2.9495400000000003,0.8344211138950001,2.8737071392662568
"Cc1cc(NC(=O)CSCC(=O)N[C@@H](C)C2CC2)no1
",1.56942,0.805029995669,2.801777747429677
"CCc1cc2c3c(c1)[C@@]1(NCCC4=c5ccccc5=[NH+][C@@H]41)C(=O)N3C(C)(C)C[C@@H]2C
",1.0033,0.7610574030349999,5.281552295270021
"O=C1CC(=O)Nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2N1
",1.5849,0.723989058178,2.2603499174953257
"C[C@H](CC(=O)N1CCCC[C@@H]1CC(N)=O)NC(=O)C1CCCCC1
",1.7180000000000002,0.778701298,2.998180947723558
"CC[C@@H]([NH3+])Cc1cccn1Cc1ccnc2ccccc12
",2.6476,0.7643044690090001,3.266625127669309
"O=C(c1c[nH]c(=O)[nH]1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
",3.2601,0.665076529525,3.328780750414317
"COc1cc([C@@H]([NH3+])Cc2cccs2)ccc1Cl
",2.9358,0.901328633544,3.1958840758368376
"CCOCCO[C@H]1CCN(Cc2cnc3cnccn23)C1
",1.3567,0.7284973904690001,3.1608352769594688
"COc1ccc(NC(=O)[C@@H]2CC(=O)OC2(C)C)cn1
",1.3704,0.843158069375,2.9656783458048235
"CCCO[C@@H]1CCCN(c2ccc(S(N)(=O)=O)c(N)c2)C1
",1.3116,0.807614587532,2.858925205940388
"C[C@H](OC(=O)C[C@H](C)n1cccc1)[C@H]1CCCO1
",2.5499,0.7535851789010001,3.8039609343464686
"COCCCN1C[C@@H](C(=O)Nc2cccc(Br)c2)CC1=O
",2.2726,0.798450632216,2.4718833275966383
"CCc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1
",3.6281,0.913149081045,1.7798194932535552
"CC(=O)c1cc(C(=O)N(CC(=O)[O-])C(C)(C)C)n(C)c1
",0.2183,0.756291203978,3.0790832162059183
"Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C(N)=O)c(C)c1
",2.51156,0.906181281599,2.013493891736952
"COC(=O)Cc1ccc(CN2CCO[C@@H](c3nc(C(C)(C)C)cs3)C2)s1
",3.7911,0.7005975326010001,3.2678855635442416
"CC(C)C(=O)Nc1ccc(Cl)c(C(=O)[O-])c1
",1.298,0.875688309157,2.322815508315365
"O=C(CSC1CCCC1)Nc1ccccc1I
",3.9055,0.79721057369,2.156377099893932
"CC[C@@H]1CCc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2C1
",3.4115,0.673121210839,3.037718239520508
"CN(C[C@H]1CCCCO1)C(=O)c1ccc(Br)cc1N
",2.6724,0.865198647649,2.667416165387271
"Cc1ccc(CN2C(=O)C3(OCCO3)c3cccc(C)c32)cc1
",3.04984,0.8458570083750001,2.8207435431938923
"O=C(Nc1cccc(-c2cn[nH]c2)c1)[C@@H]1C[C@H]1c1c(F)cccc1F
",4.0971,0.723681178164,3.1129845119423294
"CC1(C)C(=O)NC(=O)CN1Cc1cccc(N)[nH+]1
",-0.6801,0.709127046514,3.878716524893013
"CC(C)=CC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc3c(c1)OCO3)C2
",1.5008,0.854320747956,5.089636807627199
"CCOc1ncnc(Sc2nc(C)cc(C)n2)c1N
",2.01554,0.678651257472,2.6103128041921515
"COc1cccc(CNC(=O)C2C[C@@H](C)O[C@H](C)C2)c1O
",2.2206,0.895330179883,3.0229876389034267
"COc1ccc(NCC(=O)N/N=C/c2cnn(C)c2)cc1
",0.9909,0.6218204479070001,2.1823128512014005
"Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1
",2.7357,0.752613578478,2.9742525928913075
"Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NC1CCC(C)CC1
",2.02992,0.788818315965,3.1458443022654823
"CCC(CC)(C[C@H](O)COC)C(=O)[O-]
",-0.0599,0.647871174025,3.818433656611497
"O=[N+]([O-])c1cnn(C[C@H](O)CN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)c1
",-0.8488,0.565712060981,5.108997411544629
"COc1ccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
",3.87044,0.6316818776049999,2.7406764173727645
"N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1
",2.58478,0.7492238352420001,3.5454279502667814
"Cc1nc2ccccc2n1CCCOC(=O)[C@@H]1COc2ccccc21
",3.45422,0.5175817067790001,2.7355943492456323
"C[C@H](Cn1cc[nH+]c1)NC(=O)NNC(=O)c1cccc2ccccc12
",1.4881,0.635414539417,3.51709084555754
"CC[C@](C)([C@H](O)c1cscc1Br)[NH+]1CCCCC1
",2.7815,0.864999038949,5.194348547911448
"C[C@@H](Cl)C(=O)NCC#CCOc1cccc2ccccc12
",2.9655,0.6896221414460001,2.7802036144284514
"Cc1cccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)N2CCOCC2)c1
",3.0617,0.844751102913,2.578184062343178
"COc1ccc(CCN2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2ccccc2Br)cc1OC
",5.5616,0.455153671039,2.7018416518613653
"CC[C@H]([NH3+])CC[C@@H]1CSc2ccccc21
",2.6766,0.8297253555259999,4.114986162011464
"Cc1ccc(C)c2c(C)c(C(=O)N[C@H](C)c3ccc(NC(=O)C4CC4)cc3)oc12
",5.19756,0.605413195447,2.699147800132893
"C#CCOc1cccc(NC(=O)N(C[C@@H](C)O)C(C)C)c1
",2.3217,0.791498797503,2.8938341407442416
"C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1
",2.7809,0.637129559097,2.1521190882177823
"CCOc1cccc(CNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1
",2.16338,0.7877903998119999,2.6894448807569407
"Cc1ccc2c(c1C)O[C@@H](C(=O)[O-])CC2=O
",0.38714,0.699739430656,3.4357402761424667
"Cc1noc(CNCc2c[nH+]cn2C2CC2)n1
",0.61832,0.838146167485,3.765845545733805
"O=C1CSC(=S)N1CCN1C(=O)CSC1=S
",0.7070000000000001,0.72600379237,3.0360470767469323
"Cc1nn([C@@H](C)c2nn3c(-c4ccncc4)nnc3s2)cc1Br
",3.12452,0.530435235807,3.3581589278092765
"CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl
",2.7238,0.691258174069,3.5266750944909058
"CC1=C(C#N)c2nc3ccccc3n2/C(=N/c2cc(C)cc(C)c2)C1
",4.93222,0.609103073702,2.9923645622871518
"CC(=O)NC(C)(C)C(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccccc2C)C1
",0.20162,0.874767759648,3.5635285797557046
"Cc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1[N+](=O)[O-]
",3.65584,0.5423607781,2.3381656711228853
"C[NH+]1CCC(CCNC(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)CC1
",1.3782,0.7366443873980001,4.128702583596701
"COc1ccccc1-c1noc(CS[C@@H](C)c2nc(C3CC3)no2)n1
",4.0,0.604046302097,3.060096614788309
"NC(=O)C[C@H]1CCC[NH+](Cc2c(Cl)nc3ccccn23)C1
",0.6579999999999999,0.88697233597,4.467220742351702
"C[C@@H]1CCCC[C@H]1NC(=O)CCCN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
",4.9626,0.700384809773,3.181989329970783
"O=C(Nc1cccnc1)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
",3.3443,0.7897444390780001,3.1438622311379465
"CCS(=O)(=O)N1CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1
",2.7488,0.82570472244,2.107967120679181
"O=C(Nc1ccccc1Cl)N1CC[C@@H](C[NH+]2CCCCC2)C1
",2.2626,0.881629370398,3.7327593607984233
"C[C@H](NC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)c1ccccc1
",2.9051,0.549890030897,2.766882671011018
"Cc1ccsc1/C=N/NC(=O)c1ccc2[nH]cnc2c1
",2.69672,0.570682137385,2.5321155301394502
"COc1cccc(-c2csc(/C(C#N)=C/Nc3cc4c(cc3C(C)=O)OCO4)n2)c1
",4.72658,0.435863219514,2.6885473779975837
"CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cc(C(C)C)n[nH]3)ncc2C1
",2.5951,0.858108968404,3.403105891127264
"C[C@H](C(=O)CC(C)(C)C)[C@@H](C)C(=O)[O-]
",1.0138,0.6882015953589999,3.9591615990143847
"CCCCc1cc(NC(=O)c2ccc3c(c2)OCCO3)[nH]n1
",2.7758,0.884854643609,2.479342347571372
"CCOC(=O)c1sc2ncnc(NCc3nnc4n3CCC4)c2c1C
",2.32622,0.700335873645,2.6256396977151053
"Cc1[nH+]c([C@H]2CCCN2C(=O)c2ccnn2C)nc2c1CCCN2CCc1ccccc1
",2.9102200000000003,0.617702561285,3.7090345403624423
"O=C(Cc1cn2ccccc2n1)NCc1ccccc1Cn1ccnc1
",2.438,0.583564151755,2.3897429759771462
"Cc1cccc(NC(=S)N(Cc2cccnc2)C2CC2)c1Cl
",4.40482,0.804328869101,2.2809397343579714
"O=C(C[C@@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc2ccccc2c1
",4.3279,0.487703390176,2.9154332225386685
"COc1ccncc1NC(=O)[C@H]1COCC(=O)N1Cc1ccccc1
",1.4563,0.899283828123,2.7207869994036926
"O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCOCC1
",2.3393,0.597414074191,2.151299666998158
"O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCOCC1
",4.3284,0.7410157619140001,2.0228908754959765
"CC(=O)c1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1C
",2.78472,0.859190574095,1.972832803990018
"CC(C)CCSc1nnc(N/N=C/c2ccccc2F)[nH]1
",3.528,0.455574195224,2.8987220819706305
"Cc1cc(-n2ccnc2-c2cccnc2)ccc1NC(=O)c1ccco1
",4.088019999999998,0.582548772801,2.256325440880664
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)NCCCn3cc[nH+]c3)cc2)n1
",0.54072,0.4506939604950001,3.3878054894636613
"CCCC[C@@H](CC)C(=O)Nc1nc2c(s1)CCCC2
",4.1768,0.815967799389,2.7599622708541336
"C[NH+]1[C@H]2CC[C@@H]1CN(Cn1c(=S)n(C(F)F)c3ccccc31)CC2
",2.27629,0.854951773821,5.375402764580849
"O=C(c1coc(COc2cccc(F)c2)n1)N1CCSCC1
",2.5817,0.8637105919410001,2.412532491802141
"Cc1ocnc1CN1CCc2ccccc2[C@@H]1Cc1ccccc1
",4.32512,0.687180528549,2.892435766567015
"O=C(NCCC1CC1)c1c[nH]c2cccc(F)c12
",2.8369,0.849668207278,2.187654340019064
"Cc1nnc2ccc(S[C@H](C)c3c(F)cccc3F)nn12
",3.56422,0.6771462023289999,3.1009117500216714
"COc1ccc(CN2CC[NH+](Cn3nc(C4CC4)n(C)c3=S)CC2)cc1
",1.19529,0.78099059377,3.462647368881541
"N#C/C(C(=O)NC1CCCCC1)=C(\[O-])c1cccc(OC[C@@H]2CCCO2)c1
",2.28828,0.472433279372,3.2456130564260204
"COc1nn(C)cc1C(=O)NCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",0.8445,0.5954488325689999,2.318394448846325
"CCNC(=O)CC[NH+](C)[C@H](C)c1ccccc1Cl
",1.4419,0.8133586113269999,3.8711644788376636
"Cn1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2sccc21
",0.9572,0.8371751814630001,2.3831990580979507
"COc1ccccc1C[NH+](C)[C@@H](C)c1ccc(C(=O)[O-])o1
",0.4276,0.854911482946,4.2783778245798185
"CCc1ccc([C@H](O)C2(C#N)CCC(C)(C)CC2)o1
",3.98558,0.863461612513,3.7471046771657686
"CSCC[NH+](C)Cc1cccc(-c2ccncc2)c1
",2.1263,0.8716295636779999,3.62798669975856
"COc1cccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)c1OC
",1.95822,0.829715940125,2.1441940314095795
"COC(=O)Cc1csc(NC(=O)COc2cccc(F)c2)n1
",2.0152,0.826709544535,2.021690602844325
"CS(=O)(=O)N1CCC[C@@H](NC(=O)C2(c3ccc(F)cc3)CC2)C1
",1.3975,0.910333130262,2.7401966900470387
"COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1
",4.3648,0.450348779969,1.8255598242088984
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc3c(c1)C(=O)NC3=O)C2
",2.0633,0.808837543738,4.253895857400955
"CCCc1nc(CSC2=Nc3ccccc3CS2)cs1
",5.2633,0.740128380398,2.7083752478034318
"CCOC(=O)c1ccc(C[NH+]2CCCC[C@H]2[C@H](O)CC)o1
",1.1646,0.783160462125,4.574695655360848
"Cc1nnc2ccc(Nc3cccc(N4CCCCC4)c3)nn12
",3.16662,0.793764333564,2.2804818544217973
"CN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O
",0.769,0.706141489932,2.804199106519235
"NC(=O)[C@@]1([NH3+])CCC[C@@H](n2cncn2)C1
",-1.1408,0.6789601164229999,4.466048262701471
"O=C([O-])c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1
",0.0103,0.7972245885959999,3.7141246797702165
"COc1ccc(-c2nc(Cn3cnc4ccsc4c3=O)no2)cc1
",2.5649,0.5664383253649999,2.3530547820119967
"C[C@@H]1CN(CCC/[NH+]=C(/N)N[C@@H]2CCOc3ccccc32)C[C@@H](C)O1
",-0.0056,0.408524924429,4.1273939164768985
"Cn1c(CNC(=O)c2ccccc2C(=O)c2ccc(F)cc2)nc2ccccc21
",3.8734,0.511833779801,1.9929648288428168
"CCn1nc(C)c2nc(CCCl)n(C[C@@H]3COCCO3)c21
",1.7578200000000002,0.795353649808,3.509208229813068
"COc1ccc(OC)c(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1
",4.244,0.503714939317,2.0349366322076854
"CCc1nn(C)c2c1nc(CCl)n2C[C@H]1CC[NH+](C)C1
",0.6056,0.8555431633859999,4.941315279948332
"CC(C)C(=O)Nc1ccccc1-c1ccccc1
",3.9481,0.833562586206,1.4644045662634095
"O=C(Cc1ccccc1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1
",4.2979,0.450293838592,2.3687814658634143
"COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3cc(C)on3)no2)cc1
",3.62392,0.6940114950730001,2.8366759449984045
"CCOC(=O)CNC(=O)c1cccnc1Sc1ccc(Br)cc1
",3.2882,0.747757388426,2.106140483033005
"O=C(NNC(=O)c1cc(F)cc(F)c1)c1cccc(O)c1
",1.7452,0.743360795558,1.928102241121824
"O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1nccn2ccnc12
",2.8798,0.60752844704,2.42839201594482
"CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc4ccccc4n3)ccc21
",2.9867,0.457080704278,2.326234937715565
"Cc1ccc(S(=O)(=O)/C(C#N)=C\C=C\c2ccccc2)cc1
",3.8896,0.614943292773,2.3201198832413485
"COc1cc(C(C)=O)ccc1OCC(=O)Nc1c(Br)cc(C)cc1Br
",4.74872,0.591151354439,2.073838792737728
"COc1ccc(-c2csc(NC(=O)c3cnc(SC)n3-c3ccc(F)cc3)n2)cc1Cl
",5.7711,0.352545664414,2.4100084238821164
"C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)CC)CCO1
",2.6009,0.7322700491930001,3.2316532565740417
"Cc1nc(-c2ccccc2)ccc1[C@H](C)O
",3.11032,0.8204130892020001,2.288491546267691
"O=C([O-])CCc1cc2n(n1)CCCN(c1ccc(C(=O)N3CCCC3)cn1)C2
",0.6069,0.7659784400190001,2.924465664320783
"Cc1cc(C#CC(C)(C)[NH3+])c(F)cc1F
",1.64522,0.6358012720399999,3.3003461365553965
"O=C(OCc1nc(-c2cccs2)no1)C1CCN(C(=O)c2cccs2)CC1
",3.4552,0.593759256297,2.3922373542430844
"COc1ccc(OC)c(NC(=O)CC[NH3+])c1
",0.2743,0.773051392174,2.373713160663017
"O=C(NCc1ccc(-n2ccnc2)c(F)c1)[C@H](Sc1ccccc1)c1ccccc1
",5.1612,0.4063166690910001,2.6843125931680394
"CC(=O)NCCCN(C)c1ccc(S(N)(=O)=O)cc1C#N
",0.16808,0.7449621564069999,2.4197694446079936
"CCC[C@@]1(c2ccccc2)O[C@@]1(C(=O)OC)C(C)C
",3.28,0.5933610019259999,3.6219206808286657
"Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)(C)C)CCCCC1
",4.44034,0.718583622043,3.2255258212728557
"Cc1cccn2cc(C(N)=O)nc12
",0.74162,0.706272327353,2.3244166730857483
"CC[C@@H](C)n1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21
",5.7570000000000014,0.27400534431999995,2.952040196272419
"CCN(CC)S(=O)(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",2.4853,0.856310210094,3.4246035560293664
"CC(C)CNC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
",1.0961,0.740452729904,3.816621340449688
"CCn1nc(C)c2c(C(=O)N[C@H](C)c3ccccc3)cc(C)nc21
",3.55904,0.779545108401,2.5330883433364733
"CC(C)[C@H](NCc1nc(C(F)(F)F)cs1)c1cccnc1
",4.0438,0.871695813388,3.0229496091234123
"CCc1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1
",3.2837,0.837211114593,1.5891357493051943
"Cc1cc(C(=O)N2CCN(CC(C)(C)C[NH+](C)Cc3ccccc3)CC2)on1
",1.48192,0.792227825374,3.5912259028264217
"CCCn1nnnc1CN1CCC[NH+](Cc2ccccc2)CC1
",0.3739,0.855446306217,3.7989923914045054
"COCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2
",4.6774,0.605701633879,3.252541255781429
"CNC(=O)[C@@H](CC(C)C)NC(=O)NCC1(c2ccccc2F)CC1
",2.3172,0.7165867191449999,2.8097564666253536
"CCc1c[nH]nc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
",2.5903,0.745142712235,2.6913391482645537
"Cc1cccc(C2=N/C(=C/c3ccc(I)o3)C(=O)O2)c1
",3.53712,0.445136801291,2.5495902893185622
"CCN(CC(C)(C)O)C(=O)[C@@H](C)Oc1cccc(C(C)=O)c1
",2.2759,0.786352541924,2.787972051448291
"CCNC(=O)c1ccc(C)c(NC(=O)CC2([NH3+])CCC2)c1
",1.23792,0.77082255403,2.6544751993795384
"COCCN(c1nc(Cl)ncc1C)[C@H](C)COC
",1.92612,0.714795793767,3.2193137873351354
"Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2cccnc2)o1
",3.3099199999999995,0.7027167429440001,2.108930462852894
"O=S1(=O)CC[C@H](NC(=S)N/N=C\c2c(F)cccc2Cl)C1
",1.4642,0.495882639797,3.019502394269299
"COCC[C@@H](C)C(=O)NCc1nc(-c2cccc(Cl)c2)no1
",2.6788,0.843834582695,2.677287222150781
"Cc1cc(C)cc(NC(=O)C(=O)NCc2ncc(C)s2)c1
",2.32326,0.856048131426,2.3148969360820364
"O=C1C[C@@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccccc1F
",4.9386,0.456502375886,2.570741089671536
"O=C(Nc1cccc(N2CCOC2=O)c1)c1ccccc1[C@H]1CC[NH2+]C1
",1.9462,0.8880682820010001,3.4687580664558944
"CCc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1
",-0.7564,0.646615266051,4.663949658763633
"COc1ccc(C(=O)N2CCC[C@@H](c3ccc(C(=O)N4CCN(C)CC4)cn3)C2)cn1
",1.8926,0.752039564767,2.8550411738303136
"COCc1ccccc1NCc1ncc(C(C)C)o1
",3.5565,0.84168947881,2.387964328139901
"N#Cc1ccc(CCC(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1
",3.32968,0.367485811009,2.4619301954526613
"CCOC(=O)Cc1ccccc1NC(=O)c1cccc(Br)n1
",3.202,0.644643551254,2.0564712480056144
"O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@@H]2C12CC2
",2.3568,0.478624715498,4.986361628621176
"Cc1ccc(C(=O)Nc2ccsc2-c2nnc(C(C)C)o2)c(C)c1
",4.79064,0.707977040305,2.3866165008901348
"CN1C(=O)NC[C@@H]1c1ccc(C(C)(C)C)cc1
",2.6802,0.78969100097,2.7757392179773053
"C[C@@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
",0.7986,0.887281811223,3.2913712483370583
"C/C=C/C(=O)Nc1c(Cl)ccc2nsnc12
",2.8593,0.831409345772,2.6807084753483323
"Cn1c(=O)c(N2CCC[C@H](C(=O)NCCCc3ccccc3)C2)nc2ccccc21
",2.8989,0.636485968878,2.577874716389646
"CC[C@@H](C)[NH2+]CC(C)(C)C(=O)OC
",0.5475,0.6526350296,4.307656107641471
"Cc1[nH+]ccn1CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1
",1.8027,0.827736655373,3.723243418371765
"C[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)c1ccc(F)cc1Cl
",1.9867,0.8262935983130001,2.892344735444265
"CC(=O)Nc1cccc(NC(=O)NCCc2nc(C(C)C)no2)c1
",2.5156,0.752255212722,2.1703044457810634
"COc1ccc(Br)c(/C=N\[N-]S(=O)(=O)c2ccc(Cl)cc2)c1
",4.2076,0.5334706827610001,3.004145803592809
"C#CCNC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1
",2.3191,0.793817803756,1.991002664748072
"O[C@@H](Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1
",4.8177,0.718108533637,2.4279459221207578
"CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc(C)c1-c1ccc(F)cc1
",4.60032,0.568431440765,2.560679527243684
"C[C@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)CCn1ccccc1=O
",0.9443,0.8816474731839999,3.9369124575370384
"CCC[C@H](Br)Cc1ncc(Br)cc1C
",4.25862,0.724715785559,3.064373940012306
"CC(C)[NH+]1CCC(N[C@@H]2CS[C@@H](C)C2)CC1
",0.9257,0.77850807817,5.320190212652478
"Cc1nn(C)c(C)c1C(=O)Nc1ccc(Br)c2cccnc12
",3.59994,0.741549584099,2.2412000280568702
"CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCC[NH+]1Cc1ccc(F)cc1
",1.77128,0.869361796074,4.46001230977822
"COc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccc4OC)CC3)oc3ccccc23)c1
",4.6647,0.408607746647,2.2176384704100482
"CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Br
",0.8244,0.840154580293,2.7000302742599622
"Cc1cc(O)c(C[NH+]2CCN(c3ccccc3)CC2)c2oc(=O)cc(C)c12
",2.02054,0.7009534752869999,3.4261659218779816
"C[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc2ccccc2c1
",-0.5645,0.816461715539,4.5410819930487385
"C=C(C)C[C@H](O)Cc1ccccn1
",1.9512,0.716973075309,2.8079851286204924
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)C1
",3.1181,0.672280809269,3.278553126401121
"Cc1csc(C[C@@]2(C[NH3+])CCC[C@H]2O)n1
",0.76712,0.8142476721709999,4.4315416692948775
"C[NH+]1CCC(=NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
",2.2961,0.706412981205,3.0335649102314
"Cc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
",1.98912,0.744312992138,2.976247014775364
"CCN(C(=O)Cn1c([S-])nnc1-c1cccs1)C1CCCCC1
",3.0936,0.7688437841820001,2.9774090037430643
"CC[NH+]1CCN(c2ccccc2NC(=O)CCn2ccccc2=O)CC1
",0.6019,0.812918267179,3.1598941048482763
"CCC[NH+](Cc1cnc2cnccn12)C1CCN(c2cc(C)[nH+]c(C)n2)CC1
",1.01914,0.702066409726,4.870314034385442
"C[C@@H](Sc1ccccn1)C(=O)N/N=C/c1ccccc1O
",2.4181,0.505127341057,2.7085843836592205
"CC[C@@H](CSC)[NH+](C)Cn1nc(-c2ccccc2F)n(C)c1=S
",2.37099,0.7734070837800001,4.300151620168092
"CC(C)Cc1nnc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)s1
",2.599,0.719280905777,2.233226786760957
"CCc1ccc([C@H](C)[NH2+][C@@H](C)CCN2CCOCC2)o1
",1.5772,0.832299332588,4.007391378849432
"Cc1nc(CCCN2C(=O)N(CC(N)=O)C(C)(C)C2=O)cs1
",0.91222,0.798487071529,2.80565582133278
"Cc1ccc(NC(=O)c2cscc2C)cc1C#CCO
",2.96104,0.82552367881,2.5981210151716585
"O=C(CSc1ccnc(C(=O)[O-])c1)NNc1ccccn1
",0.0755,0.590027633863,2.7946520819706304
"C[C@H](NC(=O)CC1CCC1)c1ccc(S(N)(=O)=O)cc1
",1.7014,0.873203400696,2.3755624560543858
"COC[C@@H](C)[NH2+][C@H](c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1
",2.056,0.815284107085,3.7784519327568082
"COc1ccc([C@@H]2Nc3ccc(NC(=O)CC(C)C)cc3[C@@H]3C=CC[C@@H]32)cc1OC
",5.5149,0.603459482297,3.337121441545235
"O=C(CCc1ccsc1)N1CCCC[C@@H]1c1nc[nH]n1
",2.5526,0.939123515362,3.394801134889676
"C[C@H]([NH2+]Cc1ccccn1)c1ccc(Cl)cc1
",2.5596,0.882415874861,3.3467809557426467
"COc1ccc(C)cc1NC(=O)C[C@H]1CSc2nc(C(C)C)cc(=O)n21
",3.35932,0.798439052692,2.993888329613789
"C[C@H]1CN(S(=O)(=O)c2cc(Br)ccc2Br)C[C@H](C)O1
",3.0095,0.741543426459,2.9990249794712
"O=C/C=C/c1cccc(Cl)c1
",2.5521,0.486669422891,2.1410127432451205
"N#Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1Cl
",4.50088,0.709392884147,2.184785851561257
"C[C@@H](O)CCCOCc1ccccc1
",2.3642,0.7049325922030001,2.1554932719961126
"C[C@@H](CC(=O)N1CCOCC1)[NH2+]CCOc1ncccc1Cl
",0.3146,0.7485954352709999,3.651397856677544
"CC[C@H]1COCCN1C[C@@H](CS)C(C)(C)C
",2.6893,0.761381221154,3.723261268108652
"CCCCCCC(=O)Nc1ccc(Cl)c(C(=O)[O-])c1
",2.6124,0.7793734773450001,2.1901270500333934
"O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@H](c2ccccc2)C1
",5.7752,0.35224117175399994,2.9043572328628926
"Cc1ccc2c(c1)N(C(=O)c1cccc(CN3CC[NH+](C)CC3)c1)CC2
",1.52822,0.91782438302,3.044424566386738
"O=C(CSc1ncnc2ccccc12)NC[C@H]1COc2ccccc2O1
",2.6781,0.549858448313,2.6778492436997023
"Cc1ccccc1N1C[C@@H](C(=O)N(Cc2ccccc2)C(C)C)CC1=O
",3.78512,0.7984940513009999,2.478525816442028
"O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.2219,0.541286981694,2.365452511626705
"C[C@H](C#N)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
",4.20978,0.6475157995399999,2.6452072526187944
"C[NH2+][C@H](c1ccoc1)[C@H]1CCO[C@]2(CCOC2)C1
",1.0996,0.8875883892059999,5.3441165110286555
"N#Cc1c(-c2cccn2-c2nccs2)cc(-c2ccccn2)nc1N
",3.51168,0.599631854868,2.787547969580226
"Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3ccccc3F)cc2)n1
",3.59964,0.371886605016,2.111517079119725
"CC(C)(CNC(=O)c1cccc(C#CC[NH3+])c1)S(C)(=O)=O
",-0.16699999999999998,0.7811408122769999,3.2009496643882125
"O=C(CSc1nccs1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.4555,0.758200753169,2.9911959907463395
"C[C@H]1C[C@H](C)CN(S(=O)(=O)NCCc2nccn2Cc2ccccc2)C1
",2.2862,0.807621841142,3.114071808888392
"CCOCCO[C@@H](C)C(=O)Nc1ccc2c(c1)CCO2
",2.0016,0.779591577562,2.5997233197520906
"CN(C(=O)c1ccc(F)nc1)c1cccc2ncccc12
",3.0455,0.6704830325209999,2.2032759281244783
"CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc(C(F)(F)F)ccc1F
",1.5796,0.7927389030750001,2.8795965573830284
"CCNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(Br)o1
",2.7497,0.907460552501,2.7697259318282
"COC(=O)c1ccc(CN(c2cccc(C#N)c2)S(C)(=O)=O)o1
",1.90408,0.7788934142730001,2.3833661466002063
"C[C@@H]1CC([NH2+]CC2CCN(c3cc[nH+]cc3)CC2)C[C@@H](C)C1
",2.1052,0.91161102566,5.00333740218321
"CCOc1c(Cl)cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
",3.9743,0.578445167202,2.403000455765147
"CCN(Cc1ccccn1)C(=O)[C@@H](Cc1cccc(F)c1)n1nnnc1C
",2.34812,0.6404104410220001,2.9834811806095285
"C[C@@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C[NH+]1CC1
",1.9397,0.531517422737,5.050555613769884
"O=C(CSc1nnnn1C1CCCCC1)N(C1=CCCCC1)C1CC1
",3.7193,0.702249838453,2.7767062414453463
"C#CCCCC[NH2+][C@H](C)c1sccc1C
",2.48442,0.561868464797,4.388887838074924
"Cc1ccc([C@@H]2CN(CC(=O)N3CCC[C@H](C)C3)CCO2)c(C)c1
",2.9352400000000003,0.846468112158,2.993573545819053
"CCC[NH2+][C@@H](c1ccc(OC(C)C)cc1)[C@@H]1CCO[C@@H]1C
",2.9133,0.831255377454,4.334058888737639
"C[C@H](CO)[NH2+][C@@H]1CCOC2(CCSCC2)C1
",0.3754,0.773141001384,5.523001377217324
"CCO[C@@H](CCNC(=O)c1c(C)oc(C)c1C)C1CCCC1
",3.92006,0.802638953028,3.0552206273494957
"CCCCNC(=O)NNC(=O)[C@@H](C)Oc1ccc(C#N)cc1
",1.4560799999999998,0.5519256607199999,2.540929076277616
"CC(=O)N(C)c1ccccc1NC(=O)C(=O)NCCc1cc(C)cc(C)c1
",2.58354,0.795553034367,2.2686677497798087
"O=C([C@H]1CCO[C@]2(CCOC2)C1)[C@H]1CCc2ccccc21
",2.8712,0.8319342423780001,4.223617349319278
"O=C(C[C@H](O)c1cccc(F)c1)NC[C@H](c1ccco1)[NH+]1CCCC1
",1.3784,0.7164422217059999,4.249484511942328
"C=CCSC1=NC(=O)[C@@H]2C(=N1)NC(C)=C(C(=O)OCC)[C@H]2c1ccccc1
",3.0406,0.6173801119560001,3.857038184972129
"CCC(=O)N1CCN(CCc2nc(-c3ccccc3)no2)CC1
",1.8333,0.8480853541079999,2.028505559426188
"C[C@H](OCC1CC1)/C([O-])=N/S(=O)(=O)N1CCc2ccccc21
",0.8678,0.583262946215,3.5502592149913617
"O=C([O-])C1CN(S(=O)(=O)c2ccc(F)cc2)C1
",-0.8039,0.743462967207,2.356971197225171
"CO[C@H](C(=O)Nc1cccc(-c2ccnc(C)n2)c1)c1ccccc1
",3.77822,0.748632015651,2.4768658455575387
"CCNC(=O)CN(CC)C(=O)COc1ccccc1F
",1.1891,0.827038432538,1.948999431755075
"CCOC[C@@H]1CCN(C(=O)c2cccc(-c3csc(C)n3)c2)C1
",3.61712,0.8192672419939999,2.629322564172913
"COc1ccc(C2=NN[C@@H](c3cc(Cl)cc4c3OCOC4)C2)c(O)c1
",3.3594,0.861167411488,3.392281230172923
"CN(Cc1csc(Br)c1)Cc1cc(N)cc[nH+]1
",2.5389,0.940839583788,3.8226752356867095
"CC(C)[C@H](CO)NC(=O)[C@@]1([NH3+])CCOC1
",-1.4795,0.568184070862,4.339607163800373
"CCC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4ccc(Cl)cc4)no3)c2)cc1
",4.6503,0.480137346982,2.3065599764662785
"CCOc1ccc([C@H](C)NC[C@](C)(O)c2ccc(F)cc2)cc1
",3.7827,0.7919135170649999,2.737382183354905
"O=C(CC1CCC1)Oc1ccc(NC(=O)c2ccccc2)cc1
",4.0345,0.645618820338,1.7194104023444616
"CC[C@H](C#N)Oc1cccc(CNC(=O)C(C)(C)C)c1
",3.02988,0.887443182358,2.7909855329774618
"Cc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1
",2.05286,0.572040720437,2.4623264599827643
"C[C@@H]1CCC[C@@H]([NH+]2CCC(c3ccnn3CCO)CC2)C1
",1.2164,0.886599935829,4.709389065176419
"COCC[NH+](Cc1ccsc1)C[C@@H](C)O
",0.1602,0.717547261831,4.757928482481691
"[O-]/[N+](=C\c1ccc(O)cc1)c1ccc(Cl)cc1
",3.3065,0.376326921023,2.19004350491748
"Cc1cc(C)c(-c2csc(NC(=O)CSc3nc(N)cc(N)n3)n2)c(C)c1
",3.42056,0.434122569625,2.532719192607253
"O=C(Cc1ccc[nH]1)N[C@H]1CCCN(c2ccccc2)C1=O
",1.869,0.910346519718,2.751497581952268
"CNC(=O)CC1CC[NH+](C[C@@H]2C[C@H]2c2ccccc2)CC1
",1.2211,0.848839858894,4.234402432137326
"COc1ccc(Cl)cc1N1C[C@@H](C(=O)OC(C)C)CC1=O
",2.6531,0.7992848479469999,2.5305620759669125
"CCOC(=O)N1CCc2ccc(O)cc2C1
",1.9068,0.792394611861,2.0130253984252557
"Cc1ccc(NC(=O)N(Cc2ccccc2)C(C)C)s1
",4.49902,0.843909302691,2.1820094767101192
"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C=C2CCCCC2)cc1
",3.7848,0.712298472691,2.8633017911522494
"C[C@H]([NH2+]C1Cc2ccccc2C1)[C@H](O)c1ccc(F)c(F)c1
",2.1175,0.89521673442,3.8119383947390446
"CCCN[C@H](c1c[nH+]ccc1N)C(C)(C)[NH+](C)C
",0.0467,0.6884413542919999,5.188160804603581
"O=C([O-])CCN/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1
",0.5517,0.6275288800450001,2.5711390629146607
"CC1(C)C(=O)N(CCCc2nc(CCl)cs2)S1(=O)=O
",1.7651,0.780458543715,3.2714878575516666
"CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2cccc3cn[nH]c23)o1
",3.4329,0.649584375005,2.4001074662813617
"C[C@@H](O)C[NH2+]Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
",1.9524,0.633159037055,3.7147702987785842
"Cc1ccc([C@@H]2CCCN2C(=O)CC[C@H]2NC(=O)N(C3CCCCC3)C2=O)cc1C
",4.00024,0.7184737033959999,3.2334122406305736
"Cc1ccc(/C=C/C(=O)NCC2CCC(C(=O)[O-])CC2)s1
",1.74222,0.848915392288,2.859212590445207
"Cc1ccccc1[C@H](C#N)NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
",4.2373,0.6005036621859999,2.813525465927848
"O=c1[nH]c(=S)[nH]c([O-])c1/C=N/CCCN1CCOCC1
",-0.35271,0.455589155084,3.35126316381249
"CCOc1cc2c(cc1CNC(=O)c1cccnc1SC(F)F)O[C@@H](C)C2
",4.0484,0.6921190676819999,2.9907474538100107
"CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[S@]1=O
",1.7181,0.795906233626,3.4807433006789346
"CSCC[C@@H](NC(=O)N(C)C1CCCCC1)c1nnc2ccccn12
",3.4976,0.8361080459810001,3.08137161478831
"CCN1C[C@H](C(=O)NCCc2nc(C(C)C)no2)CCC1=O
",1.1102,0.8612941623270001,2.919367159505864
"Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)cc2F)c(F)c1
",4.32914,0.783770146788,1.8580933766448704
"CCC[NH+]1CCN(c2ccccc2C[NH+]2CCC[C@H]2C(=O)NC)CC1
",-0.9052,0.654933592385,5.223921050403868
"N#CCOc1ccc(/C=C\C(=O)NCCc2nnc3n2CCCCC3)cc1
",2.27898,0.761481073169,2.5086957768331537
"Cc1nc([N+](=O)[O-])cn1CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.46922,0.63153530343,3.49193327432584
"COC[C@H]1CCCC[NH+]1Cc1cc2ccc(C)cc2[nH]c1=O
",1.42032,0.906325791604,4.235440698886509
"O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(-c2ccccc2)cc1
",4.7656,0.620315880098,1.6280922340273705
"[O-][n+]1cccc2c1C(=C1CC[NH2+]CC1)c1ccc(Cl)cc1CC2
",2.2311,0.586514458973,3.7921480393343385
"Cc1ccc(CNc2ncnc(NNC(=O)c3ccccc3)c2N)cc1
",2.73622,0.508030212971,2.0590196433098136
"C/[NH+]=C(\NCc1ccc(N2CCOCC2)cc1)NCc1ccsc1
",0.5305,0.557416687248,2.9041127606530743
"O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccsc1
",2.9171,0.589252452285,2.324254389662938
"Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3c[nH]c[nH+]3)[C@@H]2O)cc1
",-0.66638,0.540315070405,4.507035492858263
"CCOC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc(C)c1CC
",3.95612,0.460039728138,2.18653019545266
"Cc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(C)s2)cc1C
",3.11066,0.487063353209,2.4863950417522567
"O=C1CC[C@H](NC(=O)c2cc(Br)cnc2Cl)CN1
",1.5059,0.8142311352230001,2.9108584969112723
"Cc1cc(C)c(-c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)cc1C
",3.32956,0.7673870633959999,2.453834059004014
"Oc1ccc(Br)cc1/C=N/c1cccc(F)c1
",4.0444,0.8025809543369999,2.2368348510713267
"Cc1ccn(Cc2cnc(N)s2)n1
",1.27852,0.792103132927,2.7315944277635036
"O=C(NCC1(Sc2ccccc2)CC1)C(=O)Nc1ccccc1-n1cccn1
",3.2519,0.621402376975,2.6185357497908672
"Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1
",4.67632,0.458115350889,2.020221514927817
"Cc1ccc(-n2cnnc2SCc2ccc(C(=O)N3CCCC3)cc2)c(C)c1
",4.41244,0.577777190127,2.168769937825056
"Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
",3.65832,0.595131021812,2.528808765533336
"CC(C)(C)SCC(=O)NC(C)(C)c1ccc(Cl)c(Cl)c1
",4.8764,0.813607887938,2.437745085332267
"O=C([O-])[C@H]1C=NC2=C(CCCC2)C1=O
",-0.1659,0.55900944009,4.229359987972444
"C[C@@H](CNC(=O)[C@]1(C)CC1(Cl)Cl)c1nc(-c2ccccc2)no1
",3.5402,0.814643779428,3.2517340377505093
"COC(=O)[C@H]1NN(c2ccccc2)[C@@]2(SC(C(C)=O)=C(C)N2c2ccccc2)S1
",3.9287,0.7120822930799999,4.178069091846044
"Cn1cc(C[NH+]2CCC[C@H](O)C2)c(-c2ccccc2F)n1
",0.7658,0.891138268421,4.3059153577363185
"CCCSCC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",3.4553,0.793070018988,2.9473760773232125
"O=C([C@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.3897,0.616719151838,2.744887978989114
"C#CCOC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",1.8209,0.605355754845,3.8118840225311335
"Cc1ccc(/N=c2\ssnc2Cl)c([N+](=O)[O-])c1
",3.30702,0.4748028550940001,3.129720591660524
"CCN(Cc1cnn(C)c1)C(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C
",2.3085400000000003,0.625579009708,2.7473897624448806
"CC/C(=N/NC(N)=O)c1ccc(OC)c(OC)c1
",1.4862,0.619651742617,2.12749737261672
"COc1ccc2c(COC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc(=O)oc2c1
",3.9592,0.246172110879,2.2692784754523583
"Cc1ccc(S(=O)(=O)NC[C@H](C)Oc2ccccc2)c(F)c1
",2.8799200000000003,0.8821827787729999,2.434261484852648
"CC[C@@H](C(=O)Nc1cccc(C)c1C)n1nc(-c2ccc(C)cc2)ccc1=O
",4.42536,0.686837049241,2.6033360593690045
"COC(=O)[C@@]1(c2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
",2.48742,0.497913848005,3.9930747993560103
"CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H](C)Cn1cccn1
",4.0577,0.771059625119,2.8395595258852677
"CC(C)(C)NC(=O)C[NH+]1CCC[C@H](C(=O)NCC(F)(F)F)C1
",-0.1255,0.6959659620020001,4.395059152846342
"C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(c2cc[nH+]cc2)CC1
",0.7001,0.907282717013,3.6319944922448415
"CCCn1c([O-])c(C(=O)N/N=C/c2ccncc2)c(=O)c2ccccc21
",1.644,0.563683443966,2.745933023767193
"O=C([O-])c1ccc(COc2cccc(C(F)(F)F)c2)nc1
",2.0429,0.8699647751749999,2.446998792845962
"O=C(CCC1CC1)Oc1ccc(N2CCCC2)cc1
",3.3824,0.5877817526479999,1.8678271253427
"CC(C)c1nc(NC(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)n(C)n1
",2.6578,0.839777942507,2.9496571704092034
"Cc1cccc(CC(=O)N[C@H](Cc2cc(=O)[nH]c(-c3ccccn3)n2)c2ccccc2)c1
",3.78302,0.4584527717670001,2.8922052599654187
"CCOCCNC(=O)NCc1ccc(N2CCCCCC2)[nH+]c1
",1.7168,0.757342527128,3.105705329805062
"Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2CCCc3cc(F)cc(F)c32)c1
",1.48382,0.875795648143,2.9852881707823418
"CN1CCc2c1nc1ccccc1c2NC(=O)/C=C/c1ccccc1
",3.879,0.717818626662,2.281357242499088
"CC(C)C[NH+]1CCC[C@@H](CNC(=O)c2cnc(Oc3ccccc3)cn2)C1
",1.9496,0.7871812742550001,4.0106204802072565
"C[NH+](CC(=O)Nc1ccccc1C#N)Cc1cnn(-c2ccccc2)c1
",1.3973799999999998,0.71581425896,3.4313017911522508
"Cc1cccc2nc(NCC[NH+](C)C(C)C)nn12
",0.37272,0.8213977178499999,4.07360034306512
"Cc1cc(C)n2c(C[NH+]3CCC[C@H]3c3cnn(C)c3C)cnc2n1
",1.30806,0.798748520781,4.692238025457062
"COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OCC(=O)c1c(C)[nH]c2ccccc12
",6.14546,0.270393523265,2.6729951694717684
"O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)[C@H]3CCCO3)ccc21
",4.0162,0.365174373525,3.4048068118803614
"COc1cccc(CN(C)C(=O)c2oc3ccccc3c2C[S@@](C)=O)c1
",3.5921,0.647780397989,2.8625327711311748
"COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)cc1
",1.8186,0.6673890347779999,2.0912124942766517
"CC[C@@H](CSC)N(C)C(=O)N[C@@H]1CCCn2nc(COC)nc21
",2.0424,0.8254074817139999,3.9564256929702895
"C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(N)=O
",1.9473,0.697744935663,2.778523263473613
"COc1ccc(F)cc1NC(=O)N[C@@H](C)c1nnnn1-c1ccccc1
",2.6927,0.729820895301,2.582101583252042
"Cc1ccc(-c2csc(NC(=O)c3cncc(Br)c3)n2)cc1
",4.52832,0.7009249002369999,2.007044236307637
"Cn1ncc(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)c1-n1cccc1
",2.4671,0.769321251743,2.804179119087472
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)COCO2
",2.3627,0.916716603894,3.640710250476888
"C[C@@H](CS(=O)(=O)[N-]c1c(F)cc(Cl)cc1F)c1ccccc1
",4.7569,0.750254958165,3.5660656588753463
"C=C(C)CN(CC)C(=O)[C@H](C)N1CCCC2(C1)OCCO2
",1.6384,0.729519193372,3.8686330513955554
"O=C(Cn1cc(NC(=O)N[C@H](CO)c2ccccc2)cn1)NC1CCCC1
",1.797,0.599203852777,2.6934603937041253
"Cc1c(C(=O)N2CC[C@@H](C)C[C@H]2C)cnn1-c1ccc(F)cc1
",3.58042,0.828446738368,2.918219442970289
"C[C@@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1CN1CCOCC1
",1.1247,0.792798346638,3.4962744785382256
"CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)cc3)cc2)CC1
",3.4612199999999995,0.763171419052,1.8728436054878603
"Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2Br)c(C)c1
",4.47194,0.846852638079,2.1894994764974154
"O=C([O-])[C@@H]1C=C[C@H](Nc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
",1.4938,0.521143010794,4.033975994234047
"O=C(CNC(=O)c1cccs1)NC[C@@H](O)c1c(F)cccc1F
",1.6059,0.754018563007,2.6746971708162697
"c1ccc(CC2(Cc3ccc4c(c3)CCC4)C[NH2+]C2)cc1
",2.5239,0.883532152092,2.8447173177026404
"Cc1cccc2nc(C(=O)OCc3cn4ccccc4c3C#N)cn12
",3.1241,0.53399468889,2.670745466945874
"Cc1nnc(NC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)s1
",1.3162200000000002,0.810850612334,3.676729840347536
"COc1ccccc1C[NH2+]CC1(N(C)C)CCOCC1
",0.8694,0.8525766488150001,3.2822704512618834
"CC[C@H](C(=O)Nc1ccc(N(CC)CC)cc1)c1ccccc1
",4.6651,0.7703222246610001,2.298679766970116
"O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1
",2.6383,0.449734943143,3.3162104342152454
"NC(=O)NCCC(=O)NCCc1c[nH]c2ccccc12
",0.885,0.638098395632,1.9802947427598576
"C=CCO[C@@H](C)C(=O)N1CCN(C[C@H](C)O)CC1
",0.1025,0.703386445129,3.1121776656508513
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1C
",4.35736,0.821946449533,2.8935075073547303
"NC(=O)N1CCC(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)CC1
",0.9668,0.8307412043510001,2.5911171757676343
"Cc1cnc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cn1
",3.41772,0.924289080206,1.952665834971537
"O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccc(N2CCCC2)cc1
",3.1060000000000003,0.894399716726,2.10843159694522
"Cc1c(N2C(=O)/C(=C\c3ccc4c(c3)C[C@@H](C)O4)SC2=S)c(=O)n(-c2ccccc2)n1C
",4.21362,0.413095753984,3.1424801979306807
"CC(C)CNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
",2.6291,0.8993348487080001,2.6161699362216435
"O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1F
",2.5504,0.940072943386,1.7587632387726266
"CC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1ccc(Br)o1
",3.6724,0.791821724986,2.503298165886717
"COC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)cc2C)cc1
",1.26504,0.811026298446,2.0413068059408666
"CS(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
",1.7991,0.647912946527,1.9820276141649007
"CC(C)C[C@@H](c1ccccc1)N1CC[C@H]([NH3+])[C@H](C)C1
",2.7261,0.883075844202,3.752175840080216
"NC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1
",2.5764,0.659787120951,1.829711040146682
"CN(C)c1ccc(NC(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1
",1.8871,0.7552285568770001,3.828283153249848
"Cc1cc(C)c2c(CNC(=O)c3ccccc3Br)cc(=O)oc2c1
",4.10234,0.663930681586,2.163697557147307
"N#Cc1ccc(OC(=O)c2ccccc2SCC(N)=O)c(Cl)c1
",3.00828,0.504614623856,2.1841578018199868
"Cc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1cccc(Cl)c1
",4.01954,0.443442550579,2.3763770777867834
"Cc1ccc2c(c1)=[NH+][C@@H](SCC(=O)Nc1ncc(C)s1)[NH+]=2
",-2.17056,0.637298217222,4.460612075966913
"Cc1cc(Br)cc([N+](=O)[O-])c1OCCBr
",3.43942,0.469736791616,2.473732349573148
"Cc1cc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)n(-c2ccc([N+](=O)[O-])cc2)n1
",3.31212,0.5998475364410001,2.3624260027194293
"CSCc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1
",4.357,0.870637192105,2.368110562721501
"CCN(Cc1ccccc1Cl)C(=O)c1cc(S(N)(=O)=O)c(C)o1
",2.55112,0.888550561163,2.3335859268199868
"O=C(COc1ccc(F)cc1F)NCc1ccc(Cl)s1
",3.3749,0.900193767835,1.9902229382485819
"Cc1cc(-c2nnc(CN3CCCCC[C@H]3c3ccco3)o2)c(C)o1
",4.65674,0.656994548297,3.052963369266708
"Cn1c(C(=O)OC[C@H](C#N)Cc2cccs2)cc(Cl)c1Cl
",3.93268,0.7470667745,3.4174456303435714
"COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1C[NH+](C)C
",1.55642,0.6613357746440001,2.8705750262870846
"Nc1c(NCCc2cccs2)ncnc1NC1CCCCC1
",3.5195,0.7422995007340001,2.366755309849479
"CCc1noc([C@H](C)N2CC[NH+](Cc3ccccn3)CC2)n1
",0.4887,0.888575185409,4.127932918490732
"O=C([O-])CSc1nc(-c2cccc(Br)c2)c[nH]1
",1.6812,0.879365476357,3.1952396587636334
"Cc1nc2ccc(NC(=O)[C@H](C)Oc3ccc4c(c3)OCO4)cc2c(=O)n1-c1ccccc1
",3.82882,0.488468924098,2.686839177046224
"Cc1cccc(-c2[nH]ncc2C[NH+](CCO)CC2CC2)c1
",1.17232,0.724499610706,3.9986789990438347
"Cc1cc(N(C)C)ccc1NC(=O)NCc1cccc(NC(=O)C2CCC2)c1
",4.12132,0.6788893670460001,2.0076471896330776
"COc1ccc(C(=O)NC(=S)Nc2cc(C)c(C)cc2O)cc1
",3.1444400000000003,0.587534393386,1.9374101026441632
"CCc1ccc(-n2nc(CO)c(C(=O)NCc3cccc(OC)c3)n2)cc1
",2.2606,0.670934560572,2.2704058819179416
"FC(F)COc1ccc(CN2CC[NH+](C[C@H]3CCOC3)CC2)cc1
",1.0675,0.814303267878,3.901527523261026
"C[C@@H](N[C@@H]1CCCc2nc(-c3ccccc3)sc21)C(=O)N1CCOCC1
",3.0244,0.887825629953,3.238457097213153
"C=CCS(=O)(=O)/N=C(\[O-])c1sc([C@@H](C)OC)nc1C
",0.78162,0.447048370382,4.325028014443875
"C[NH+]1CCC(CCNC(=O)NC2(c3cccc(Cl)c3)CC2)CC1
",1.9431,0.7601029148880001,3.52239113392058
"COc1ccc(CCC2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)cc1
",3.4355,0.761208919095,1.9879234942737758
"O=C(CC1(O)CCCCC1)Nc1ccccc1OCc1cscn1
",3.7459,0.811378217134,2.4562877490449644
"COc1ccccc1C[C@@H](C)N(C)C(=O)c1cc(C)oc1C
",3.60824,0.825547451179,2.6517002742599622
"COc1cccc(C(=O)Oc2ccc(SC)cc2)c1OC
",3.6449,0.466565638835,1.885555745595143
"CNC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCC2
",3.5021,0.881800100037,2.0513883695937043
"O=C([O-])C1=C(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CCCC1
",3.0538,0.761582935177,2.5701508139090268
"Cc1ccc(CC(=O)OC[C@H]2CC(=O)N(C3CC3)C2)s1
",2.15312,0.784263074515,3.010434250926181
"CC(C)CC1(CCOC(C)C)C[NH2+]C1
",1.411,0.696252108433,3.9193446189561714
"Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](CO)c3ccco3)cc2F)n1
",2.6846400000000004,0.743216755612,2.8351195818212767
"C[C@@H]([NH2+]C[C@H](O)CS(=O)(=O)c1cccs1)c1cc(F)cc(F)c1
",1.4855,0.7915600669159999,4.102650521266994
"COc1ccc(O)c(CNC(=O)N[C@H](C)c2ccc(F)cc2Cl)c1
",3.7537,0.744677344873,2.504325385398888
"CSCc1ccc(C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)o1
",0.5670000000000001,0.812520144534,4.056374454413572
"C[C@H](Oc1cccc(C=O)c1)C(=O)NCc1ccccc1-n1ccnc1
",2.7685,0.662043675613,2.708763329613788
"Cc1cccc(NC(=O)O[C@@H](C)c2sc3ncnn3c2C)c1
",3.71734,0.776823166586,3.0083934256247264
"Cc1ccc(C(=O)N2N=C(CC(C)C)C[C@@]2(O)C(F)(F)F)cc1
",3.49392,0.902601593166,3.003331872896977
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCC[C@@H](C)O)C2
",1.49404,0.873483409304,3.0500984914795524
"COc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(SC)cc2)cc1
",4.78338,0.308341833653,2.9297437889852347
"CC[NH+]1CC[C@H](N(C)C(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)[C@H](C)C1
",1.37854,0.91757265174,4.781873789014716
"COc1ccc(C(=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
",1.8726,0.653322022316,2.2878150525107284
"COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
",3.6972,0.5120727908280001,3.1238185580048228
"CCCc1c(C[NH2+]C)cnn1-c1cccc(Br)c1
",2.2805,0.905002865496,3.188381036851643
"Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1
",1.04254,0.698497095958,3.6250662215806364
"CC[C@@H](C#N)N1CCN(c2cncc(C(=O)OC)n2)CC1
",0.68738,0.767235733565,3.0636515153410984
"Cc1nc(SCC(=O)Nc2sccc2C(N)=O)n(C2CCCCC2)c1C
",3.89634,0.7057973805969999,2.472661312435209
"COCC(=O)N1CCN(C(=O)NC[C@H]2CCC(C)(C)c3ccccc32)CC1
",2.3418,0.8821815635089999,2.9191610165630486
"C#CCNC(=O)/C=C/c1cc(Br)ccc1OC
",2.2203,0.6846561891590001,2.3501379402693607
"CC[C@@H](C)C[C@@H](C)[NH2+]Cc1ccc(C(=O)[O-])cn1
",0.3332,0.775289336577,4.577097916828245
"N#Cc1ccc(Sc2nnc3ccccn23)cc1[N+](=O)[O-]
",2.66038,0.54221702713,2.6301090050475544
"COc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1
",4.2906,0.583595497728,2.6066281912417164
"COc1ccc([C@@H](C)N[C@H]2CCN(CC(F)(F)F)C2=O)c(OC)c1
",2.5176,0.8587661621670001,3.165030280939137
"Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1
",2.7877400000000003,0.664095517323,2.837757758421576
"CC[C@H]1CCCCN1[C@@H](C[NH3+])c1ccc(OC(F)F)cc1
",2.8355,0.871071323612,3.532355188244791
"O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1N1CCCC1=O
",3.113,0.67297423162,2.062737609803017
"Cc1cccc([C@@H](CC(F)(F)F)C(=O)[O-])c1
",1.78092,0.800809276912,3.2092482495643937
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1Cl
",3.7339,0.437710205518,3.5920036179887624
"CCCC[C@@H]1C[C@@H]1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O
",3.3965,0.8857540354189999,3.472918000662597
"C[C@@H](C#N)[C@@]1(O)CCO[C@H](C)C1
",1.07608,0.6471255778499999,4.339390010938863
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccc(Br)cc1
",3.9844,0.6938779532680001,2.3434834273569294
"NC(=O)[C@@H]1COCCN1C(=O)C1=Cc2cc(Cl)ccc2OC1
",0.8285,0.887969271091,3.1014619119770828
"Cc1cc2c(cc(C(=O)NC[C@H]3CCCO3)n2[C@H](C)c2ccccc2)s1
",4.5293199999999985,0.6874413296969999,3.20420168830627
"N#Cc1ccc(NC(=O)C(=O)NCc2cn3ccsc3n2)cc1Cl
",2.17578,0.702103636004,2.5390156094198844
"CC(C)c1ccc(NC(=O)[C@@H](C)[S@@](=O)C/C=C/c2ccccc2)cc1
",4.5991,0.7539997715919999,3.060338907546724
"CCOC(=O)NC(=S)n1ccc2ccccc21
",2.5204,0.7873863208409999,2.425073312609788
"C[C@](O)(CCC[C@H]1CCCO1)c1cc(F)cc(F)c1
",3.5216,0.866242809062,3.203968648898332
"CN(C(=O)c1cnn(-c2ccccc2)c1)c1ccc(Br)cn1
",3.3064,0.7101164907340001,2.2811585220219217
"CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O
",3.8979,0.569673214832,3.354663462152065
"CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccncc4)nc3c2[C@@H]1c1ccco1
",3.1407,0.472259494156,3.3603940797848715
"c1ccc(CSCCC[NH+]2CCC[C@H](c3cn[nH]c3)C2)cc1
",2.4955,0.7687186914890001,4.369815024560835
"C=CCn1c(-c2ccc3ccccc3n2)nn(C)c1=S
",3.35229,0.535498199267,2.5546186293995348
"O=C(Cc1c(F)cccc1Cl)N[C@H]1CCS(=O)(=O)c2ccccc21
",3.0565,0.895899799355,2.8131753697429005
"C=CC[NH2+][C@@H](C(=O)[O-])c1ccc(CC(C)C)cc1
",0.4255,0.725310440998,4.037827759077678
"Cc1noc(C)c1[C@H](C)NC(=O)NC[C@@](C)(O)C(=O)[O-]
",-0.84746,0.676621334966,3.859327177666
"COc1ccc(-c2nnc(S[C@@H](C)c3ccc(F)cc3)o2)cc1OC
",4.7462,0.565439568571,2.5609462897612243
"CCCCNC(=O)[C@H]1CCCN(C(=O)NCc2cn(C)nc2CC)C1
",1.8204,0.74217492371,2.884572109293803
"COCCNC(=O)CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1
",2.7366,0.768444304624,2.01897646914839
"CC(C)[C@@H](NCc1nncn1C1CC1)c1c(Cl)cccc1Cl
",4.4067,0.8116301039980001,3.121527815243569
"C[C@@H]1C[C@@H](Nc2cc(S(C)(=O)=O)ccc2F)CS1
",2.5351,0.867207049642,3.4382630659648235
"COc1ccc(S(=O)(=O)NCC2[NH+]=c3ccccc3=[NH+]2)cc1NC(C)=O
",-3.6278,0.420242219487,3.5047422397270958
"CCOC(=O)CC[NH+](C)Cc1ccccn1
",0.0495,0.7122758104189999,3.7644177001138437
"CCC(CC)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
",1.7318,0.736982517083,4.552813171467487
"C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Cl)cc1Cl
",4.3728,0.522356696282,3.1744614065368664
"CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N2CCC[C@@H](C)CC2)C1
",2.833,0.772207357459,2.9990907278073102
"CC[C@@H](C)NC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1
",2.2917,0.877226949685,2.343444313729151
"Cc1cc(CSc2ccccc2C(=O)NCC(C)(C)[NH+]2C[C@@H](C)C[C@H](C)C2)on1
",3.34452,0.667302074033,4.18930973574845
"O=C(NCc1ccco1)N[C@@H]1CC[NH+](Cc2noc(-c3ccccc3)n2)C1
",0.9862,0.611335030731,3.988206352988323
"C[S@](=O)c1ccc(NC(=O)C(=O)NC[C@H]2CCCCO2)cc1F
",1.1869,0.8150898727920001,3.187438433354904
"COc1ccc(N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1F
",2.0537,0.943098915479,2.2677243883584493
"CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[C@H]([NH+]3CCCC3)C2)C1
",0.523,0.814636553494,4.27786315208636
"COc1ccccc1CC(=O)Nc1ccc(N(C)C)cc1
",2.9424,0.909162348024,1.6477539203017921
"CNC(=O)Oc1c(Cl)cc(Cl)cc1Cl
",3.365,0.81845362832,2.150839005650558
"CCc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1
",3.9215,0.56280080948,2.391942943499247
"O=C(Cn1ccnc1)NC1CC[NH+](CC2(c3ccccc3F)CCCC2)CC1
",1.6977,0.8016457436740001,3.541326118771482
"N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
",1.82558,0.757388560571,2.6858862500865524
"COC(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccccc2Cl)CC1
",2.2543,0.904494617105,2.455559953311285
"Cc1cnc(C(C)(C)NC(=O)NCCOc2cccnc2)s1
",2.45982,0.8012819826109999,2.683083406814548
"CCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCS(=O)(=O)C1
",0.9854,0.7063980160850001,2.912115801988149
"CCC[NH2+][C@H](Cc1cc(F)cc(F)c1)c1cscc1Br
",4.046,0.770646204676,4.148125734442663
"COc1ccc([C@H]([C@@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1
",2.2452,0.662237710682,3.242410007241662
"CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1OC
",2.6257,0.770063971737,2.8341884835247466
"C[C@@H](CCl)CS(=O)(=O)N1CCc2ccccc21
",2.2538,0.7911485155329999,2.895853449813925
"COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2
",4.5972800000000005,0.414041121466,2.98973935879142
"CCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(C)c(F)c2)cc1
",4.26122,0.852227203375,2.6465211202828147
"CC(C)[C@H](NC(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccccc1
",5.7041,0.475691795108,2.521896135029703
"Cc1cc([C@H](O)Cc2c(F)cccc2F)cc(C)c1F
",3.99684,0.8690196094939999,2.7212470714390005
"CCNC(=O)N[C@@H]1C[C@H]1C1CCCCC1
",2.2743,0.7383447623080001,3.0648101333889244
"COC(=O)c1sc2nc(C)nc(-n3ccnc3)c2c1C
",2.28044,0.677846395996,2.5730520591277006
"Cc1cc(F)ccc1C(=O)N1CC[C@H](C)[C@@H](O)C1
",1.97702,0.8331830135100001,2.8082630659648236
"C[C@@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccc(Cl)cn1
",3.3391,0.892858792354,2.850827512073323
"CCc1nn(C)cc1C(=O)N1C[C@@H](C)O[C@H](C)C1
",1.2319,0.8035281334800001,3.285147210391824
"COC(=O)COc1cc(-c2ccc(C)cc2)nc2ccc([N+](=O)[O-])cc12
",3.67022,0.384488611765,2.083895453636474
"CCO[C@H](C)c1nc(CN2CCN(C(=O)[C@H](C)SC)CC2)cs1
",2.6363,0.748092110732,3.3183992506625968
"CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O
",1.3662,0.395511191209,2.5669948849149438
"CC(C)[C@H]1C[NH+](CC(=O)[O-])C[C@@H]1NC(=O)CN(C)C(N)=O
",-3.5977,0.473931871501,5.068778993040119
"O=C(N/N=C/c1ccccc1O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1
",3.4783,0.468237573534,2.037990263196649
"CSc1nccnc1CO[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",3.1146,0.775315144921,3.1120452477393474
"CCOC(=O)[C@H](C)Oc1cccc2c(=O)[nH]ccc12
",1.8585,0.858390438838,2.5677343076223953
"COCCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2C1=O
",2.42,0.8103613112549999,2.36245331907638
"O=C(CC1CC1)c1scc(Br)c1Br
",4.2559,0.728892293678,2.8459382115472867
"CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)C(=O)[O-]
",0.8205,0.650461323837,3.974656795797033
"COC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)C(C)C
",1.0072,0.6752765986820001,3.4551697438107656
"Nc1c(Nc2ccc(I)cc2)ncnc1Nc1ccc(C(=O)[O-])cc1
",2.5141,0.515442160831,2.55549695665335
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)COc1ccc(Cl)cc1
",4.0155,0.617532270675,1.978828034162205
"C=CCN(Cc1csc(COc2ccc(C)cc2)n1)C(C)=O
",3.56502,0.715731963013,2.3357883695937063
"Cn1c(CC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)nc2ccccc21
",1.1272,0.610644052201,2.224968596269285
"O=C1c2ccccc2C(=O)N1CCSc1cccc[n+]1[O-]
",1.7083,0.376002463421,2.442701312739862
"Cc1nc2c(C(=O)NCc3ccc(Cl)cc3)cnn2c(C)c1Cc1ccc(Cl)cc1
",5.17374,0.448845731628,2.2136705938241623
"COC(=O)c1cc(S(=O)(=O)N(C)Cc2cccc(OC)c2)cn1C
",1.641,0.7450274218699999,2.196176946001854
"CCCOc1ccc(CNC(=O)c2ccc3ncccc3c2)cc1
",3.9536,0.722307732103,1.7563112655284812
"CC(C)[C@H](CS)C[NH+](C)CCc1cccs1
",2.0073,0.693261422778,4.600820911953178
"CC(C)(CNC(=O)c1cccc(C[NH+]2CCCC2)c1)NS(C)(=O)=O
",-0.0771,0.6603474635509999,3.5571474893047035
"O=C(CNc1cccc(C(F)(F)F)c1)NCc1ccco1
",3.0267,0.882082565192,2.00994583685981
"Nc1ccc2c(c1)CC[C@@H]2N[C@@H]1CCC(=O)NC1=O
",0.6509,0.547365347778,3.265801450059435
"COc1cc(F)cc(C[NH2+]Cc2cccnc2)c1
",1.4929,0.877570152332,3.063034656761145
"CCCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(S(N)(=O)=O)ccc21
",2.1547,0.5704153789859999,2.6186642488782184
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1cc2cc(F)ccc2[nH]1
",5.1200199999999985,0.436714996365,1.9597440688798908
"COc1cc([C@@H]2C(N)=NC(=O)N2C(C)C)ccc1O
",1.6431,0.8746663674590001,3.2065366298284905
"O=C1[C@@H]2CS[C@H](c3ccc(Cl)cc3)N2C(=S)N1c1ccc(F)cc1
",4.2268,0.7004415643809999,3.1256475277195066
"CCN(C(=O)[C@H](C)Sc1nnnn1-c1ccc(C)cc1C)C1CCCCC1
",3.94094,0.678786199218,2.8498664821500928
"CC(C)C[NH2+]Cc1ccc(N2CC[NH+](C)CC2)nc1
",-0.8643,0.7604209309059999,4.526477148652722
"COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c1OC
",5.03852,0.577139888415,2.3328571270113208
"CCOc1c(Br)cc(/C=C2/SC(=S)N=C2[O-])cc1OC
",2.9878,0.7522682451289999,3.0824153758110184
"COCc1nc(C)cc(Sc2cccs2)n1
",3.14412,0.772361650283,2.7324126893951544
"CCC[NH+]1CC2(CCN(c3nccnc3C)CC2)C[C@H]1C(=O)[O-]
",-0.81128,0.822383622826,5.220337125576038
"Cn1ccc(N[C@H](CC#N)c2ccccc2)n1
",2.48698,0.870118004624,2.8220710656327554
"COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1
",2.3285,0.81714694738,2.5099053404496883
"Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)n(C)c1=O
",-1.50388,0.710825464347,3.511937913984477
"CC[C@H](NC(=O)[C@@H](C)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
",4.0409,0.593933214706,2.7089141279761404
"O=C(Nc1ccc(CC[NH+]2CCCC2)cc1)C(=O)N1CCCC1
",0.4687,0.809934589226,3.2678045261311253
"Cc1nc(SCCS(C)(=O)=O)c2ccccc2n1
",2.07492,0.637195355351,2.2405855798380685
"COc1ccccc1C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1
",3.2606,0.852450180638,1.8924903974024565
"COc1ccc(-c2cc3c4ccccc4nc([O-])n3n2)cc1
",2.6317,0.567239925782,2.455998597571371
"CN(CC[C@@H]1CCCC[NH+]1C)C(=O)NCc1ccccc1C[NH+]1CCCCC1
",0.8541,0.647027888203,4.9771822734198015
"Cc1ccc(N2C[C@H](C(=O)NCC[NH+]3CCC(c4cccs4)CC3)CC2=O)cc1
",1.98812,0.766480485633,3.7652493111219023
"CC[NH+]1CCC[C@H]1CN(C)CCC=O
",-0.4256,0.60966883744,5.258120666191552
"CN(C)c1ccc2nc([C@H]([NH3+])CO)[nH]c2n1
",-0.7008,0.668073418441,4.098828119694264
"FC(F)(F)c1nc(NCc2ccccc2)c2cn[nH]c2n1
",2.9838,0.771000168802,2.4448843896629384
"Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(C#N)cc1
",3.49562,0.5058909530269999,2.152206235598669
"C#CCOc1ccccc1/C=C(\C#N)C(=O)[O-]
",0.35548,0.431162541713,2.9248034067178055
"O=C1CC[C@H](C(=O)Nc2ccc(F)c(-n3cccc3)c2)CN1
",2.0811,0.915360903709,2.8262989555786437
"Cc1ccc(-c2nnn(CC(=O)N3CCCC3(C)C)n2)cc1
",2.04952,0.8738668806759999,2.4620340271619434
"CC(C)N(Cc1cc(F)ccc1[N+](=O)[O-])CC(F)(F)F
",3.5066,0.463358752378,2.4393906474624423
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(-c2nc[nH]n2)c1
",1.8352,0.8990399639659999,3.672507028716805
"CCc1nc2n(n1)CCC[C@H]2NC(=O)COc1cc(C(C)C)ccc1C
",3.30242,0.8470789230920001,3.0332463643872334
"O=C(Cc1cc(F)ccc1F)NCc1ccc(N2CCSCC2)cc1
",3.3769,0.867993464759,2.1561858515612577
"C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
",3.0889,0.7819169049019999,2.1115036144284502
"Cc1nc(N2C[C@@H](CCN3CCCC3=O)c3ccccc32)c2cc[nH]c2n1
",3.51412,0.7545511626800001,3.2863338039355683
"Cc1cncc(C(=O)OC[C@H]2CN(CC(C)C)CCO2)c1
",1.90362,0.780637688899,2.830609012081645
"C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)Cc1cccnc1
",2.0069,0.916290404198,4.1740067644107155
"COc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(C)c1C
",1.79954,0.730895619004,3.0812328765096564
"C#CCNCC(=O)Nc1nnc(C2CC2)o1
",0.1083,0.557946486238,2.82466232150218
"[NH3+][C@@H]1CCC[C@H](Oc2ccccc2C(F)(F)F)C1
",2.6373,0.868680943202,3.6054608556037553
"C[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(OC(F)F)cc1
",4.1531,0.7863788283670001,2.785578134789773
"COc1ccc(OC)c([C@@H](c2c(NC(C)=O)sc3c2CCCC3)N2CCOCC2)c1
",4.0241,0.7231230400049999,2.9823640446235604
"CSc1nnc(/N=C(\[O-])c2cc(Br)c(Br)s2)s1
",3.2851,0.432176644797,3.713115027012405
"C[C@H]1CCCN(C(=O)CN2CCO[C@H](CN(C)c3cccnn3)C2)C1
",0.8721,0.7998980071940001,3.356540281173098
"C[C@]1(C(=O)Nc2ccc(C#CCO)cc2)CCCO1
",1.538,0.79940133243,2.9972930400849016
"COc1ccc(NC(=O)[C@H](C)SC2=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N2)cc1
",2.78636,0.801642033188,3.375551387234898
"CC(C)c1cc(-n2cnc(C(N)=O)c2)nc(C(C)C)n1
",2.008,0.927323053874,2.774526051801693
"CC(NN1CCCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O
",0.6914,0.6096164056710001,2.715966697355247
"CC[C@@H](C#N)Oc1cccc(C[NH2+][C@@H](C)c2ccc(C)cc2)c1
",3.5006,0.83158213555,3.807336066491001
"O=C(CN1C(=O)CCC1=O)NCCc1ccccc1
",0.4943,0.7995526284000001,1.7958668922424668
"CCCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(OC)ccc1F
",2.3671,0.8124700993880001,2.5800932175667204
"Cc1ccc(NC(=O)CSCC(=O)NC2(C)Cc3ccccc3C2)cc1
",3.3404199999999995,0.807023112369,2.3405120258461967
"O=C(Nc1ccnn1Cc1ccccc1)c1cccnc1Sc1ccc2c(c1)OCCO2
",4.5011,0.451210847902,2.430867005553832
"C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCN(c2nccs2)CC1
",0.6375,0.903577740416,4.4587593802051915
"CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
",2.93672,0.8399361048389999,2.5576663950080896
"C[NH+](C)CCN(Cc1cccnc1)C(=O)c1cc2cccc(Cl)c2o1
",2.2681,0.736600289743,3.1327567616370966
"CC(C)c1nnc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)s1
",2.6487,0.90144047212,2.6181919835066623
"COC(=O)c1ccc(-c2nc(C[NH+]3CC[C@H]4CCCC[C@@H]4C3)c(C)o2)cc1
",3.03162,0.832645891569,4.1243652397714134
"O=C(NC1(CO)CCCC1)[C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1
",0.6923,0.725021360459,4.546453502216892
"CCCOc1ccc2cc(C(=O)NCc3ccc(OC)cc3)c(=O)oc2c1
",3.5204,0.631759836773,1.980951136663197
"COc1ccc(Cl)cc1N1C[C@H](C(=O)NNc2nc(C)cc(C)n2)CC1=O
",2.25164,0.762942634156,2.8344333404496886
"CC1(NC(=O)CCc2cccc(F)c2)Cc2ccccc2C1
",3.432,0.901033603863,2.279057423120824
"C[NH2+][C@@H]1[C@H]([S@@](=O)c2cccc(Br)c2)CCCC1(C)C
",2.6972,0.894009679166,4.548582896014121
"CC1(C)CN(c2ccc(CC#N)cc2)C1=O
",2.12548,0.710369409954,2.4069879858378425
"O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccc(F)cc2)nc1
",4.4606,0.498094455779,2.112288220084801
"COc1cc(C)c([C@@H](C)NC(=O)Nc2nccs2)cc1OC
",3.35142,0.8690522831049999,2.604360349922004
"O=c1oc(-c2cccs2)nn1CN1CCN(c2ccc(F)cn2)CC1
",1.8786,0.711325424395,2.516851868421112
"Cc1cnc(Cl)nc1N[C@@H](C)c1ccccn1
",3.00652,0.8398337260969999,2.826742729682993
"C[C@H](Cc1ccsc1)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.9819,0.7811770992139999,4.384531377525427
"N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccs1
",4.42146,0.734256987983,3.0438327408952057
"Cc1cc(-c2noc(C[C@@H]3C[NH2+]CCO3)n2)cc(C)c1O
",0.56374,0.8793398754189999,3.956771306736144
"Cc1cc(F)cc(S(=O)(=O)N[C@@H](C)[C@H](C)N2CCOCC2)c1
",1.52162,0.8976977356820001,3.2102443252601347
"CCCOc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(C)cc1
",2.56572,0.8365029146809999,2.271818516783359
"COc1cccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)cc2)c1
",4.1436,0.751107378345,3.1743850763267702
"CCn1nc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)cc(Cl)cc3s2)cc1C
",4.60874,0.579840472712,3.1279108103239888
"C[NH+](CCC(=O)Nc1cc(N)ccc1F)Cc1ccccc1O
",1.157,0.6111201085360001,3.4726921227393466
"C[C@H](CNC(=O)NCc1cnn(C)c1)c1nc(-c2ccccc2)no1
",2.073,0.718845626594,2.8034004609421554
"Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccc(C(C)C)cc2)N(CCO)C3=O)cc1Cl
",4.40502,0.540513239032,3.103997307550044
"COc1cccc([C@H](CO)NC(=O)c2cn(Cc3ccccc3)nn2)c1
",1.7984,0.681532975475,2.5442728680753266
"CCCc1nc(CN2C(=O)N[C@@](C)(CC(C)C)C2=O)cs1
",2.9522,0.81413258491,3.064202561796872
"CCc1ccc([C@H](C)C(=O)Nc2cc(Br)c[nH]c2=O)cc1
",3.442,0.869640464019,2.647661545462934
"O=C(Nc1nc[nH]n1)c1ccccc1-c1ccc(C(F)(F)F)cc1
",3.7428,0.7452086916159999,2.484921944261512
"Cc1ccccc1-c1cc(N(C)C(=O)c2n[nH]c(=O)[nH]2)n[nH]1
",1.07312,0.680359055093,3.0286633075589653
"CN(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
",2.0469,0.515568424849,2.403244692101905
"CC(=O)N1CCC([NH+](C)Cc2noc(CC(C)C)n2)CC1
",0.2937,0.867964013587,4.049491518937735
"CCOc1ccccc1N1CCN(C(=O)Cc2cn3ccsc3n2)CC1
",2.6858,0.689994062623,2.333426655455563
"O=C([O-])CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
",0.7218,0.919876574268,2.737488470497357
"CCOC(=O)c1cccc(N[C@H](C)C[C@@H]2CCCC[NH2+]2)c1
",2.1697,0.792431084043,3.8521492038901632
"COC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1C(=O)OC
",0.7768,0.692730489342,3.822485464984654
"Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
",3.84052,0.550186811189,2.3844279905514045
"Cc1c(-n2nnnc2SCCOc2ccccc2F)c(=O)n(-c2ccccc2)n1C
",2.77032,0.332094250854,2.480344694634434
"CC(C)[C@H](C)[NH+](C)Cc1nnc(-c2ccc(Br)s2)o1
",2.6198,0.903240250195,4.37631505952689
"c1csc(-c2cc(CSCc3nnnn3C3CC3)no2)c1
",3.1579,0.685219283976,2.798861982715048
"Cc1ccc(-c2nc(NCCN3CCOC3=O)ncc2-c2ccoc2)cc1
",3.5761199999999995,0.702437903556,2.6432120377873893
"CC(C)Oc1ccc(C(=O)NC[C@@H]2CCCO2)cc1Br
",3.1451,0.882129750244,2.464804305871237
"CC[NH+]1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1
",3.59122,0.520198033212,3.99931458705427
"O=C(C[N+]12CCC(CC1)[C@H](O)C2)c1ccc(Br)cc1
",2.2331,0.6852496009729999,4.063678879953153
"CC(C)OCCN1CCN(C(=O)[C@H](C)Oc2cccc(F)c2)CC1
",2.1622,0.766602883874,2.5514169311665533
"N#Cc1ccsc1NC(=O)CSC1CCCC1
",3.23408,0.8955864172169999,2.474516503347621
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N2CC[C@H](c3ccccc3OC)C2)C1
",3.2739,0.841099290197,3.6763025100203937
"CC[C@H](NC(=O)N[C@H](C)CCCO)c1cccs1
",2.6594,0.7103975445020001,3.029214394065294
"C[C@H]1CCN(C(=O)CSc2nc(-c3ccccc3F)n[nH]2)c2ccccc2S1
",4.6204,0.6034436801049999,3.0981995044709105
"Cc1ccc(CN2CCN(C(=O)[C@]3(C)Oc4ccc(C)cc4N(C)C3=O)CC2)cc1
",2.76174,0.7304613275480001,2.8010589717894177
"C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1
",2.2545,0.884717205485,3.343362022751813
"C[C@H](OCc1ccc([N+](=O)[O-])c(NN)c1)c1ccccc1
",3.1582,0.476845144665,2.633641606605765
"CC(C)N(CCCC(=O)[O-])c1ccc2nccnc2n1
",0.7697,0.7856920427159999,3.1102012349518766
"O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(c2ccccc2)CC1
",3.2306,0.674728849567,2.145608284414843
"CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1
",3.7272,0.56010963226,2.4426813076133267
"Cn1ncc2c(=O)n(CCC(=O)N(C[C@@H]3CCOC3)C3CC3)cnc21
",0.5476,0.7783213367899999,3.1353354555250377
"CCCN(Cc1ccccc1)C(=O)N[C@@H](C)c1cccc(-n2ccnc2)c1
",4.5551,0.6404985482559999,2.6379018138224684
"[NH3+]Cc1ccc([C@H](O)CS(=O)(=O)c2cccc(F)c2)cc1
",1.0749,0.878217515565,3.139242977823676
"c1cc(C[NH2+][C@@H](c2cccs2)C2CCCC2)cc(Cn2ccnc2)c1
",3.9878,0.6614242484539999,3.603686614788309
"CC[C@@H](C)c1ccc(NC(=O)CS(=O)(=O)Cc2nnc(C)n2C)cc1
",2.19052,0.8150716456899999,2.85193032519555
"CCOC(=O)[C@](C)(O)[C@@H]1CC[C@H](C)[C@H](C)C1
",2.3728,0.7548292969820001,3.774131118714687
"CCn1nc(C(C)C)cc1C(=O)NC[C@H]1CN(S(C)(=O)=O)CCO1
",0.4166,0.812259538043,3.090886644140147
"O=C(NCCC1=c2ccccc2=[NH+]C1)Nc1nc2ccccc2s1
",0.3726,0.6582212946580001,3.1744423381178626
"COC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CCN(Cc1ccccc1)C2
",5.2241,0.510694529779,2.288645372321197
"O=C(Nc1ccc(Cl)cc1)c1cc([O-])n(Cc2ccccc2)c(=O)n1
",2.2709,0.779780312597,2.3437229588201958
"O=C(COC(=O)c1cccc(NC(=O)C(F)(F)F)c1)c1ccccc1
",3.2271,0.652774168621,1.8898432094207909
"CCOc1cc(C)ccc1NC(=O)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",0.6581199999999999,0.714161079713,4.297510032403226
"CO[C@]1(C)C[C@H](NC(=O)N2CCOC[C@@H]2C2CC2)C1(C)C
",2.0104,0.8708839474160001,4.147319397898416
"C[C@@H](CCc1cccc(F)c1)C(=O)N1CCC(CS(N)(=O)=O)CC1
",1.9215,0.850487733847,2.8172463644198675
"O=C(Nc1ccc2cccnc2c1)c1n[nH]c2ccccc12
",3.3634,0.5825890353100001,1.979580635293264
"Nc1cc[nH+]c(N2CCC[C@@](CO)(Cc3ccccc3F)C2)n1
",1.4386,0.903536267836,3.903279906830256
"O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1
",3.7067,0.69072103919,2.6289267836493746
"COc1ncccc1CNc1ccc(S(=O)(=O)N2CCCC2)cn1
",1.8818,0.863375772439,2.21700872372246
"CCN(C(=O)CN1CC[S@@](=O)C(C)(C)C1)c1cccc2ccccc12
",3.0356,0.8340503623029999,3.285784197205891
"COc1ccc(C[NH2+][C@H](c2nc3ccccc3[nH]2)C(C)C)cc1C
",3.34062,0.717059402239,3.436263476719331
"C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)c1ccccc1
",4.5853,0.477078716541,2.7312284023788607
"COc1ccccc1-c1nc2nccc(-c3ccsc3)n2n1
",3.5284,0.56730572551,2.402303712216342
"O=C([C@H]1CCCO1)N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1
",3.3698,0.695905668897,2.8967839438932472
"CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1
",4.1332,0.7066859473620001,3.292572601804868
"COc1cccc(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1
",2.2799,0.919224168839,1.6455021718147511
"Cc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
",3.96812,0.659694526358,1.8393286741660724
"CO[C@@H](C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1
",4.2018,0.511358781139,2.7079274942958413
"CN(C)[C@H]1CCC[NH+](C[C@@H]2C[C@@H]2c2ccccc2)C1
",1.399,0.867715528894,4.585720138339424
"C[NH2+][C@@H](CCc1nc(C)cs1)C1CC1
",1.35592,0.791173264456,4.143787206907355
"COCCCN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCCCCCC1
",4.1829,0.670651879682,3.2184973183266017
"C[C@H]1c2ccccc2CCN1C(=O)NCc1ccnc(OCC(F)F)c1
",3.5544,0.864847474729,2.9697826643331218
"CC(C)c1nc(C(=O)Nc2cccc(Cl)c2Cl)n[nH]1
",3.4872,0.890847345418,2.4831329671931566
"CCn1ncc(C(=O)N[C@@H]2CC[C@H](SC)C2)c1C(F)(F)F
",2.9357,0.919012397883,3.519738637088544
"O=C(c1cccnc1N1CCC[C@H]([NH+]2CCCCCC2)C1)N1CCCCC1
",2.1354,0.8882506289380001,3.769958071218918
"CCCn1nc(C(=O)Nc2cncc3ccccc23)ccc1=O
",2.4538,0.802520000534,2.1885411715752308
"C[NH2+][C@@H]1CCCC[C@@H]1CN(C)CCS(C)(=O)=O
",-0.2852,0.741548809905,4.255384305766778
"C[C@H](Cc1cccs1)N(C)C(=O)N1CC[C@@H](CC(=O)[O-])C1
",1.1928,0.830690896599,3.6779966574710654
"O=C(NC(C1CCCC1)C1CCCC1)c1cnc([C@@H]2CCCO2)s1
",4.4734,0.816691010996,3.2277720612582392
"C=C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=O)C1CCCCC1
",1.1622,0.7523829242360001,5.520554620927421
"C[NH2+]Cc1c(Cl)cccc1Oc1ccccc1Br
",3.588,0.8895864252429999,2.8444832992950837
"Cc1nccn1-c1ccc([C@H](C)NC(=O)NC[C@@H]2C[NH+](C)CCN2C)cc1
",0.36962,0.727260921087,4.212382306105889
"CNC(=O)[C@@H]1CCC[NH+]1CC(C)(C)C(=O)OC
",-1.0211,0.653024753192,4.802686780683166
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)C1CC1
",1.3701,0.734892847182,3.9068944609834215
"COc1cc(C[NH+]2Cc3ccccc3O[C@@H](C)C2)cc(OC)c1OC
",2.0784,0.905577603877,3.8629133851817663
"CS(=O)(=O)CCCNc1cccc(-c2ccc3c(c2)CCO3)c1
",3.1351,0.8153235784020001,2.1761215911556526
"CC(C)[C@@H](NC(=O)N(Cc1cccnc1)C(C)C)c1ccccn1
",3.7939,0.851774329535,2.849231167676312
"Cc1cc(C)n2nc(C(=O)N[C@@H](C)c3ccc(C)o3)nc2n1
",2.13356,0.803400721989,2.9707091519396585
"Fc1ccccc1N1CCN(c2nc3ccccc3[nH]2)CC1
",3.0286,0.7805945117919999,1.964616138251845
"Cc1cccnc1C[C@H]([NH3+])[C@H]1C[C@@H]1C
",1.19902,0.775315394489,4.0798523145753895
"CC[C@@H]1CO[C@H](C)CN1[C@H](C[NH3+])CC(=O)NC(C)C
",0.0109,0.735977955814,4.251555537851923
"Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1
",2.652,0.56770861669,2.2954783598862623
"O=C(CN[C@H](Cc1ccccc1)C(F)(F)F)N1CCc2sccc2C1
",3.3960000000000004,0.860049573639,2.9524511651675063
"CC[NH2+][C@@H](Cc1ccncc1)c1cc(C)c(Br)s1
",3.08112,0.8880214894299999,4.072540216368287
"CNC(=O)NC(=O)CNc1cccc(I)c1
",1.1587,0.736474383235,2.140915258565116
"COc1ccc(Cl)cc1NC(=O)C[C@H]1Cn2nc(C)nc2NC1=O
",1.84562,0.8831145809379999,3.3082600999380802
"COC(=O)C1=C([O-])CCCC/C=C\1C(=O)OC
",0.4472,0.6674080640919999,3.1167615651181477
"Cc1c(C=O)c2ccccc2n1CC(=O)N(C)c1ccccc1
",3.4252199999999995,0.6788418289,2.1682500688318207
"Oc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
",4.5296,0.51803991167,2.2777451025167004
"O=C([C@H]1C[C@H]1c1ccc(Cl)cc1Cl)N1CCOC[C@@H]1CCO
",2.7067,0.909604403253,3.4390458761966904
"C[C@H]1CN(Cc2ccc(O)cc2)C2(CCCC2)C[NH2+]1
",1.4725,0.854571844017,4.241337323125474
"Cc1cc(C)c(NC(=O)N(C)CC(=O)Nc2cccc(Cl)c2)c(C)c1
",4.36766,0.815191796177,2.0089715981675926
"Cc1nc(-c2ccc(NC(=O)Nc3ccc4nsnc4c3)cc2)cs1
",4.76722,0.522526434717,2.240812669264102
"Cc1ccc(OCCC(=O)Nc2ccc([S@@](C)=O)cc2)cc1C
",3.44844,0.8632456906559999,2.4815736131239614
"COCCOc1cc(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)ccc1OC
",2.8711,0.615689212711,3.848866253515301
"CC1=C(CNc2ncc3c(n2)CCN3c2ccccc2)[C@H](C)N=N1
",3.711,0.906185063283,3.5030965342500355
"Cn1cc(C2CC(=O)C2)cn1
",0.8666,0.604158375086,2.595012643989538
"CN(Cc1ccccc1)C(=O)CCNC(=O)N1CCC[C@@H]2CCC[C@@H]21
",3.0092,0.883966127695,2.847647973480792
"Cc1cnn(CC[NH2+]CCN2CCCC2=O)c1
",-0.62268,0.698620488061,3.6075698785438526
"C=CCOCCCC(=O)N1CCO[C@H](c2ccccc2F)C1
",2.7084,0.5714990407,2.842564889644576
"CC(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2
",5.2033,0.630381001801,3.3677139218585577
"COC1CCN(C(=O)c2cccc(Br)c2)CC1
",2.7001,0.8361873908130001,1.8615348510713243
"CCN(CC)C(=O)[C@H]([NH3+])C(C)C
",0.1213,0.661809765087,3.687783093865658
"C[C@@H](CNC(=O)c1nccnc1N)c1nc(-c2ccccc2)no1
",1.6423,0.737825159511,2.8026261759127205
"O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1
",3.6258,0.893850931494,1.9211652459408888
"OC(O)c1n[nH]c(C(O)O)n1
",-2.2289,0.331751900761,3.7140422461115534
"CC(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(N4CCCC4)c(F)c2)[C@@H]3C1=O
",2.5548,0.789273914795,4.836550636311301
"COc1ccc([C@@H]2N=C(NC(=O)c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
",4.4567,0.479960019006,2.9561867745217536
"C[C@@H](CS(C)(=O)=O)NC(=O)N[C@H](C)C1CCCCC1
",1.6875,0.815279148224,3.0700530337698417
"O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1
",3.8003,0.273083608347,4.0196006916655085
"O=C(C[NH+]1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(OC(F)(F)F)cc1
",-0.417,0.664537029884,3.2327735802495035
"Cc1cc2nc(N3CCN(C(=O)c4c(F)cccc4F)CC3)sc2cc1C
",4.15374,0.637136545845,2.2498765691254725
"CNC(=O)c1cc(Cl)ccc1NCc1cnc(Cl)s1
",3.4216,0.8899723674690001,2.324206853539032
"CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cncc(C)c1
",2.7810200000000003,0.865519033562,2.188356324219724
"COc1ccc(NC(=O)CSc2ccc(N)cc2C)cc1
",3.31662,0.645034415006,1.805243359675977
"Cc1cc(C)cc(NC(=O)NC[C@@H](c2cccnc2)c2cn(C)c3ccccc23)c1
",5.14374,0.469724987354,2.7991858693105005
"O=C(/C=C\c1cn(C[C@@H](O)CN2CCc3ccccc32)c2ccccc12)c1ccccc1
",4.961,0.323876355756,2.8394869082416445
"Cc1nn(CCO)c(C)c1C[NH2+]C[C@@H]1CCS(=O)(=O)C1
",-1.00966,0.740343779051,4.082695509667439
"CCCNC(=O)[C@H](C)Oc1c(F)cc(C[NH3+])cc1F
",1.0002,0.823230532292,3.2992488470230623
"CS[C@@H](C)c1cccc(NC(=O)NCCc2sc(C)nc2C)c1
",4.54814,0.768988177521,2.9240166419701143
"O=C(NCc1cccnc1OCC(F)(F)F)C(=O)Nc1cc(F)ccc1F
",2.5558,0.6073644341009999,2.33903989115195
"Cc1ccc(SCc2nc(N)nc(N)n2)c(C)c1
",1.94514,0.8251774550290001,2.3149034259919152
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC#N
",2.30862,0.805888964254,2.2045415296571718
"COC(=O)c1nn(CC(C)(C)O)c2c1CCCC2
",1.3194,0.8331999464859999,2.615882301973077
"C[C@@H]1CN(C(=O)[C@@H](C)C(N)=S)C[C@@H]1C
",1.023,0.7078990497840001,3.7244521121462406
"O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(Cn2cccn2)cc1
",3.1877,0.69053907864,2.2321022033180604
"COC(=O)C1=NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1C
",2.6767,0.7351569773459999,3.440912564007035
"C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1
",2.0269,0.838408812436,2.3076346553075826
"CCOC(=O)[C@@]1([NH2+]C2CC2)CC[C@@H](SC(C)C)C1
",1.7082,0.754501684939,4.820719580878481
"CCOc1cc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C)ccc1O
",4.0094,0.687770747254,2.858788142069121
"CCN(C(=O)NCc1cc(OC)nc2ccccc12)[C@@H](C)c1cccnc1
",3.9311,0.695314990553,2.8495097520381005
"COc1cc(O[C@H]2CCC[C@H]([NH3+])C2)ccc1[N+](=O)[O-]
",1.5353,0.667667356038,3.606938750494848
"COc1ccccc1[C@@H](C#N)NC(=O)c1cc2cccc(Cl)c2o1
",4.08948,0.746831884622,2.780717322873178
"CC(=O)Nc1nc(C(=O)NCCNc2ncccn2)cs1
",0.7334,0.690572606181,2.270042081970633
"CC1=[N+]2C(=N)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N=C2SC1
",3.64029,0.359259057882,3.255135947029526
"C[C@@H](NC(=O)Cc1ccc[nH]1)C1(N2CCOCC2)CCCC1
",1.7069,0.877360535952,3.5887420531061163
"CCC[NH2+][C@H]1CCC[C@@H](Oc2ccccc2OCC)C1
",2.7487,0.827661829023,3.825502254180997
"COC(=O)CCCN(C)C(=O)Cc1ccc(C)nc1
",1.34412,0.735544479055,2.1295101861280674
"CCNC(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
",1.829,0.854620039019,2.4983677276805043
"CC[NH+]1CCN(c2nc(C)cs2)CC1
",0.17632,0.77368824337,4.140065970307523
"O=C(NCc1ccco1)C(=O)Nc1nc(-c2ccccc2)cs1
",2.658,0.718931135352,2.0343746753848557
"CC(=O)c1ccc(Nc2nnc(-c3cccc(Br)c3)o2)cc1
",4.4453,0.6682767936940001,2.0605211593845585
"Cc1cc(C)c(O)c(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4)cc2)N(CCO)C3=O)c1
",4.51564,0.353624267802,3.0045495952471484
"Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(O)cc1)N(c1nnc(CC(C)C)s1)C3=O
",4.91524,0.443713187808,3.1262630126385487
"COc1ccc(NC(=O)c2nnc(C(=O)NCc3ccc(N(C)C)cc3)s2)cc1
",2.795,0.616797121242,2.1683217695512433
"C[C@@H](N[C@H](C)c1cccc2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",3.165,0.586166743699,2.7002949624401844
"COc1ccc(CNC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2=O)cc1
",2.6884,0.864490178626,2.8153691061856883
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1ccc(Br)cc1F
",0.1314,0.8842387503129999,4.982261756213678
"CC(=O)N1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3nc(C)cs3)cc2C[C@H]1C
",3.27732,0.511033075299,3.1643650159619834
"C[C@@H](NC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)c1ccncc1
",1.7569,0.6756386642300001,3.639372937495529
"COc1ccc(OCc2cscn2)c(CO)c1
",2.2230000000000003,0.887265693263,2.1757673667699127
"O=C(Nc1nnc([C@@H]2CCCO2)s1)c1ccc(-c2ccccc2)s1
",4.3704,0.721102748066,2.787027532547516
"O=C(NCc1nnc2ccccn12)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1
",3.7068,0.477670287056,2.9731212599296035
"COc1ncccc1CNC(=O)c1cc(-c2ccccc2)on1
",2.6752,0.780627735729,2.0486858120094262
"O=C(Cc1csc(NC(=O)c2cnccn2)n1)Nc1ccccc1
",2.3666,0.744229273255,2.0493670897043033
"C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)C2
",3.3018,0.566733026892,5.426525589230073
"C[C@H]1OCC[C@H]1C(=O)NCCCc1ccc(O)cc1
",1.866,0.8024049594239999,2.9815911936491784
"COC(=O)c1cc(NC[C@H]2CCC[NH+](C)C2)ccc1[N+](=O)[O-]
",0.718,0.483602354443,4.018903102057109
"CC(C)(C)N1C[C@@H](C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)CC1=O
",3.3560000000000003,0.804115615223,2.8580013404496896
"C[C@@H](CCc1cccn1C)NC(=O)N1CCCCC[C@@H]1c1ccco1
",4.2661,0.845537085324,3.237590281173098
"CON(C)C(=O)CN1CCC[C@H](C[NH+]2CCC(C)CC2)C1
",0.033,0.748468197933,4.256340433202898
"CC(=O)N(C)c1cccc(NCc2ccc(N(C)C)cc2)c1
",3.3474,0.902003630854,2.0217498389017643
"CCN(Cc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1)C(C)=O
",3.5624,0.630678249691,2.3391570438567206
"COc1ccc(O[C@H](C)C(=O)Nc2ccnn2Cc2ccc(C)cc2)cc1
",3.65442,0.6755536424699999,2.4173209408492884
"COc1cccc(N2CC[NH+](C[C@@H]3CCCO3)CC2)c1
",0.5791,0.888381465561,3.7963489836510815
"CCc1cnc(CN2CCO[C@@H](c3ccccc3Br)C2)o1
",3.573,0.823586691942,3.0100468174549335
"CCC[NH2+][C@H](CC1CCOCC1)[C@@H]1CN2CCC[C@@H]2CO1
",1.0083,0.8061940818790001,4.6025941791443366
"C[C@H]1CCC[C@H](NC(=O)c2cnn3c4c(cnc23)CCCCCC4)[C@@H]1C
",3.9428,0.858252898618,3.4741796313023783
"CC1(C)NC(=O)N(CCC(=O)N2CCC[C@H]2C(=O)[O-])C1=O
",-1.5522,0.66910961332,3.2699574056372427
"Cc1[nH+]ccn1C[C@H](C)CNC(=O)c1ccc(-n2cccc2)nc1
",1.86242,0.756850389961,3.7707572795916517
"CCOc1ccc(OCC)c(NC(=O)c2cc(C#N)cs2)c1
",3.66948,0.8585644701,2.2232660370875017
"Cc1cc(C[NH+](C)CCS(C)(=O)=O)oc1C[NH3+]
",-1.61078,0.686234517995,5.098308114298377
"CCN1C(=O)c2cccc3c(NC(=O)c4ccn(C)n4)ccc1c23
",2.8057,0.8015446844799999,2.298116966885946
"O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(F)cc1F
",3.123,0.772274252047,1.9730595598428606
"O=S(=O)(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)c1ccc(F)cc1
",4.7748,0.522115198487,1.9134577971559692
"CCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCCn1nc(C)cc1C)CC3
",3.74504,0.6879258620409999,2.4772981215857404
"CC[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2F)C1
",0.9999,0.842190953547,3.0153062055215685
"CC(C)C[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2
",3.1545,0.8573369346349999,3.2318113460278948
"CC[C@@H](CO)NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
",1.531,0.745152693019,2.5611381748680118
"Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)Nc2ccccc2)c1=O
",0.3595,0.807035238121,2.7992087250650735
"CC(=O)Nc1ncc2c(n1)C[C@H](c1ccc(C)cc1)CC2=O
",2.65612,0.920778300008,2.7318366018033866
"CC[NH2+]Cc1c(C)nn(C)c1Oc1ccccc1
",1.60412,0.878266009764,3.089286014227209
"CC[C@](C)(NC(=O)/C=C/c1ccco1)C(=O)[O-]
",0.3276,0.763638653497,3.461325505602724
"CCOCC1CCN(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)CC1
",3.9199,0.846921547647,2.9984441273269447
"CCOC(=O)[C@@]1(N)CC[C@@H]([NH+](C)CCc2ccccc2)C1
",0.5569,0.767576826451,4.287275316377796
"Cc1nnc2n1CCC[C@@H]2NC(=O)N[C@H](c1cc(F)ccc1F)C1CC1
",3.1501200000000003,0.866658447625,3.4686028600660173
"O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1
",3.6709,0.652108883253,2.5302342449397823
"Cc1cccc(OCCNC(=O)C=C2CCSCC2)c1
",2.94342,0.663261350193,2.6402683152853363
"CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(C(N)=O)c(F)c1
",1.39098,0.7454512660379999,2.8448749692201734
"C[C@H]1[NH2+]CC[C@@H]1C(=O)NC[C@@H]1CCC(=O)N1
",-1.6469999999999998,0.572121344987,4.710145386417818
"COc1ccc(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1
",2.9004,0.588921251021,3.0560764785731145
"Cc1ccc2ncc(C(=O)NCCCNC(=O)c3cccc(F)c3)n2c1
",2.33172,0.6681549509019999,2.2230891568233275
"COCCCn1cnnc1[C@H](C)Nc1nc(C)nc2c1cnn2C
",1.47282,0.661837638159,3.256709404321142
"C[C@@H](c1ccncc1)[C@@H](Cl)c1c(F)c(F)c(F)c(F)c1F
",4.8607,0.325545236256,3.5250062918022516
"CC(C)Cc1noc(C[NH+]2CCn3c(nn(C)c3=O)C2)n1
",-1.238,0.8043929563259999,4.566642128118152
"COC(=O)c1cc(C[NH+]2[C@@H](C)CC[C@@H]2C)c[nH]1
",0.757,0.775152912889,4.7226262896848015
"O=C1CCC(=O)N1CCNc1ccc([N+](=O)[O-])c(OC(F)F)c1
",1.7571,0.467929082244,2.4542298828639435
"CS(=O)(=O)CC[NH2+]Cc1cccc(C2CC2)c1
",0.672,0.772259224579,3.317598169401932
"COCCNC(=O)c1cccc(C(=O)OC)c1
",0.8494,0.618337219604,1.6016030793855616
"COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc1[N+](=O)[O-]
",3.6438,0.616099862338,3.4187586029532664
"CC[C@@H](CCO)NC(=O)N[C@@H](c1ccc(Cl)cc1)C1CCC1
",3.6414,0.697949152028,2.9907421941125936
"O=C(CCc1nccs1)N1CCCC[C@H]1Cn1cccn1
",2.3535,0.852607318101,2.9741243588453252
"Cc1cc(C)c([C@H](C)[NH2+]CCNS(=O)(=O)c2ccn(C)c2)cc1C
",1.55326,0.751067722572,3.8225429755010927
"O=C(CCCCO)Nc1ccccc1Oc1ccccc1
",3.58,0.74559673594,1.6350027629290158
"CC[C@@H](c1ccncc1)N(CC)CN1C(=O)[C@H]2CCC[C@H]21
",2.823,0.749837668617,3.7230159161170397
"CC[C@H](C(=O)NCc1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
",3.5094199999999995,0.763171668039,2.591584564716713
"CCc1cnc([C@H](C)NC(=O)c2cccc(OC)c2F)s1
",3.3442,0.904340280629,2.829342182067709
"C[NH+]1CCc2c(sc(NC(=O)c3ccccc3F)c2C#N)C1
",1.58198,0.8916405061480001,3.704975559619763
"CC(C)c1n[nH]c(/N=C(\[O-])[C@H]2SCCc3ccccc32)n1
",2.349,0.697794351346,4.0091213067361435
"CNc1ccc(CN2C[C@H](O)C[C@H]2C(=O)OC)cc1[N+](=O)[O-]
",0.7447,0.477347094646,3.1187097098755197
"Cn1nc(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)ccc1=O
",3.4458,0.603878765038,2.086645489463661
"CC[C@](C)([NH3+])C(=O)N(Cc1cccnc1)C1CC1
",0.9832,0.856242660839,3.3833454984811318
"Cc1cc(OCCCn2c([C@@H]3CC(=O)N(C)C3)nc3ccccc32)ccc1Cl
",4.41292,0.553785780788,2.7713402309666364
"Cc1cc(F)ccc1N1CCC([NH+]2CCN(C(C)C)[C@H](CCO)C2)CC1
",1.46282,0.837822717091,4.279054282616071
"COc1ccc(C(N)=O)c(OCc2cc(=O)n3ccsc3n2)c1
",1.4425,0.7707806901819999,2.309387110251942
"CC(C)COc1ccc(NC(=O)c2ccccc2S(=O)(=O)N2CCOCC2)cc1Cl
",3.648,0.674395188371,2.14914381295797
"O=C(OCc1ccccc1)N1CCC[C@@H](c2cc(Cl)n3nccc3n2)C1
",3.8989,0.634367276747,2.912487013824314
"O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(=O)n(Cc2ccc(F)cc2)n1
",2.5912,0.548714441536,2.045297824186198
"COc1cccc(-c2cc(C(=O)N[C@H](C)c3cnn(C)c3C)c3c(C)nn(C)c3n2)c1
",3.48524,0.524297610551,2.888985307616569
"Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2F)no1
",4.25092,0.473446293567,2.1770998523549707
"CCOc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
",3.1883,0.8950327803020001,2.8799723086899864
"COCC[NH+](CC(N)=O)Cc1cccc(F)c1
",-0.6577,0.6944598769320001,3.9749519768188346
"c1ccc(CCc2noc(C[NH+]3CCC[C@H]3c3ccccc3)n2)cc1
",2.7748,0.749350143053,3.876667127326945
"CN1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)[C@H](c2ccccc2)C1
",3.2047,0.586778931739,2.7852691611413807
"CC(C)[C@@H](C#N)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1
",3.13588,0.8305738288519999,3.3182336645428583
"O=C(NC1=c2ccccc2=[NH+]C1)N1CCN(c2ccccc2)CC1
",-0.9596,0.7858071007899999,2.997662056427721
"COC1CC[NH+](CCNC(=O)c2cnn(-c3ccccc3)n2)CC1
",-0.3092,0.788943757686,3.552685551242765
"Cc1ccc2[nH+]c(CN3CCN(C(=O)C4CCCC4)CC3)cn2c1
",1.89622,0.869237077025,3.225055880913096
"CC(=O)N[C@H]1CCCN(C(=O)N[C@H](CC(C)C)C[NH+](C)C)C1
",-0.1443,0.658963921752,3.9489621740215433
"C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C
",1.1373,0.717471206251,3.257550898423489
"CCc1nn(C)cc1NC(=O)NCc1nc(C)c(C)o1
",1.90904,0.898974393354,2.7736310401466824
"C[C@@H](CC(=O)N1CCN([C@H](C)C(N)=O)CC1)Cc1ccc(Cl)cc1
",1.9267,0.856117978445,2.832666429406053
"COc1ccc([C@@H](C)N(C)C(=O)N[C@H]2CC[NH+](CC3CC3)C2)cc1
",1.4648,0.8367752391959999,4.28308739588614
"CC(C)C[C@H](C(=O)N[C@@H](C)c1nc2ccccc2n1C)N1CCCCC1=O
",3.1777,0.836927118563,3.1573800068344777
"C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)C(C)(C)C[NH+](C)C
",-1.1946,0.732447406574,3.949439480678608
"Cn1c(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)n[nH]c1=S
",2.97879,0.697189166817,2.577727118371289
"C#CCN1CCN(C[C@@H](O)COc2ccccc2C)CC1
",0.98552,0.8032301384839999,2.6188451528899908
"CC(C)N(C)c1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1F
",3.7759,0.8043597090800001,2.6128512361766423
"Cc1ccsc1[C@H]1C[C@@H]1C(=O)Nc1nc2c(cc1C#N)CCC2
",3.5541,0.916585132674,3.529427943844416
"O=C(COc1ccccc1F)N1CC(C(=O)N2CCC3(CC2)OCCO3)C1
",1.0284,0.793734898769,2.9047217400500878
"COc1cccc(C[C@]2(O)CC(C)(C)OC2(C)C)c1
",2.9463,0.903529543351,3.2166361773398044
"Cc1cc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)no1
",2.90282,0.801480443697,4.2348311299938635
"CC/[NH+]=C(/NCCc1sc(C)nc1C)N1CC[C@@H]([NH+]2CCCC2)C1
",-0.89846,0.499096328045,5.094331192635129
"CN(C)c1cccc(C(=O)Nc2ccc([C@H]3C=c4ccccc4=[NH+]3)cc2)c1
",1.2405,0.747709890402,3.374508322698208
"COc1cc(C)c(C(=O)Nc2n[nH]c3c2c(C)nn3C)cc1OC
",2.1827400000000003,0.767336822242,2.581807629164844
"CCc1nc2sc([C@@H](c3cccs3)N3CCN(c4ccccc4)CC3)c([O-])n2n1
",3.3999,0.481664471649,3.3449064539790463
"C[C@H](O)[C@H]1CCCC[NH+]1Cc1cn(C)nc1-c1ccncc1
",0.8003,0.8924656261380001,4.572808619904595
"CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C)C2CC2)cc1
",3.8786,0.6839106955930001,2.489850628166236
"C[C@@H]1CC(C(=O)N(CC[NH+]2CCCC2)Cc2ccc(Cl)cc2)C[C@@H](C)O1
",2.5509,0.822132137386,4.271619625936208
"COc1cc(C[NH+]2C[C@@H]3CC=CC[C@H]3C2)cc(Cl)c1OC
",2.3381,0.863922812699,4.37179305004401
"CCCCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c2ccccc21
",4.9870800000000015,0.485116093875,2.1301574894636595
"COc1ccc(C[NH+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c(O)c1
",-0.0164,0.812843977862,4.174729912644845
"CO[C@@]1(C)C[C@@H]([NH2+]CCCOC2CCOCC2)C1(C)C
",1.3391,0.726298028514,4.566752093135147
"COc1ccc(C2(C(=O)Nc3cc4c(cc3Br)OCCO4)CCCCC2)cc1
",5.0695,0.683992064165,2.3837220745771908
"COC(=O)c1ccccc1C(=O)NCc1cc(-c2cccc(OC)c2)on1
",3.0668,0.666448686865,2.0582216661337256
"O=C(OCc1ccccn1)c1ccc(-n2cncn2)cc1
",2.0193,0.687089376896,2.007996474030186
"Cc1cc(=O)n(CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c2ccccc12
",2.69392,0.7383331560799999,2.3366639834349208
"O=C(COc1ccccc1)NN=Cc1ccc(O)cc1
",1.9213,0.647627922287,1.7598606229776443
"Cc1nc(NC(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)sc1C
",3.83444,0.754077836742,2.5943186925607016
"C/C=C/CCNC(=O)C(=O)Nc1ccc(Oc2ccccc2C#N)c(F)c1
",3.5105800000000005,0.453720602568,2.42147596183802
"COc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@H](C)C2
",4.3895,0.7280747553360001,2.729170714229173
"COc1ccccc1/C=C/C(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1
",4.6237,0.601049497471,2.0023685359790573
"O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cc(C2CC2)on1
",3.4611,0.7405551696179999,2.5945682930328293
"COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)c1
",2.9007,0.671907548441,2.183618767675071
"O=C(C(c1ccccc1)c1ccccc1)n1cnc2ccccc21
",4.5086,0.533359836597,2.0773667151492816
"O=c1[nH]c([O-])nc(/C=C\C2=c3ccccc3=[NH+]C2)c1[N+](=O)[O-]
",-2.6704,0.496669906092,4.312485391926212
"COc1ccc([C@@H](O)[C@]2([NH+](C)C)CCC[C@H](C)C2)cc1F
",1.9611,0.895386691543,4.281311300732425
"COC(=O)CNC(=O)CCc1ccc(F)c(F)c1
",1.1866,0.8159110783490001,1.8453664464000783
"CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCc2ccccc21
",2.9592,0.903836088373,2.366717904062416
"CC(C)([NH2+]CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)C(=O)Nc1ccccc1
",3.0075,0.53181684977,2.875237769001925
"O=c1c2ccccc2nc(SCc2cccnc2)n1C1CCCCC1
",4.589,0.486951706435,2.122173481498887
"CCCNS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
",4.1096,0.405659615884,3.46072716092092
"CCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
",2.51642,0.685255092343,2.8666725056229883
"Cc1ccccc1[C@@H](C)NC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
",4.61776,0.520397922302,2.732112832965912
"Cc1ccc(C(=O)C(=O)Nc2cncc(-c3nnc([S-])n3C)c2)cc1
",1.91272,0.440856148471,2.8594769504623567
"COc1cccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2Cl)[NH+](C)C)c1
",2.2752,0.684425049225,3.441772406643511
"Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
",4.34574,0.636267434504,2.196174749410522
"CCC1(CNC(=O)N(C)Cc2ncnn2C)CC1
",1.1467,0.864285621298,2.855121234469152
"CCN(C(C)=O)c1nc(/C=C2\Oc3cc(O)ccc3C2=O)cs1
",2.8377,0.869334402817,2.7805700614353728
"O=C(NO[C@@H]1CCCCO1)c1ccc([N+](=O)[O-])cc1
",1.7828,0.6670069383680001,2.6753084247002867
"COCCN1CCN(Cc2ccccc2Br)CC1=O
",1.7397,0.832162216781,2.112518174293749
"Cc1ccn2cc(C(=O)N[C@@H]3CCCN(c4ncc5c(n4)CCOC5)C3)nc2c1
",1.90422,0.7374117981180001,3.33136817343606
"CO[C@H](C[NH2+][C@H](c1cccs1)C1CC1)C(C)(C)C
",2.8237,0.8375935433920001,4.394913615415373
"O=C(c1cccc(-n2cnnc2)c1)N1CCC(N2CCOC2=O)CC1
",1.3241,0.850498734466,2.550875472214578
"O=C(Nc1nc2ccccc2[nH]1)c1ccc(CS(=O)(=O)c2ccccc2)o1
",3.3821,0.540569571872,2.233868565388317
"CC(C)Oc1ncnc(OCC[NH+](C)C)c1N
",-0.6307,0.722801590847,3.77258163200778
"CC(C)N(Cc1cccc(Br)c1O)CC(F)F
",3.6302,0.874408946045,2.6131958126097885
"Cc1ccc(OC(F)F)c(CN2CCC([NH+]3CCC[C@@H]3C)CC2)c1
",2.62802,0.8852880662200001,4.173872640841679
"COc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2)c(OC)c1
",4.059819999999998,0.7797458599189999,2.2651495746624235
"CC(C)CCC(=O)N1CCN([C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)CC1
",2.7448,0.7608700012749999,3.251415070323051
"C#CCN1CCN(CC(=O)N(CC)Cc2ccccc2)CC1
",1.2859,0.749139407033,2.1152508297142294
"CN(C)C(=O)CCc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
",3.4876,0.751270451858,1.9659179510021207
"C[C@H](C(=O)NC1CC[NH+](C)CC1)N1CC[NH2+]CC1
",-2.9528,0.527351763287,5.176475057997246
"Cc1ccc(O[C@@H](C)C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1C
",3.0598400000000003,0.531562380152,2.4924369329652816
"CN(C)c1ccc(-c2nnn(CC(=O)N3CCCCCC3)n2)cc1
",1.8087,0.862097600902,2.1729057136890155
"CC1=NC(c2ccncc2)=NC(=O)[C@@H]1CC(=O)NCc1cccc(N(C)C)c1
",2.218,0.8384205400460001,3.1957534588147367
"CSCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-]
",0.99072,0.676551678951,3.3618738790643374
"C[C@@H](c1ccc(Cl)cc1)[NH+](Cn1nc(-c2ccccc2F)ccc1=O)C1CC1
",3.4688,0.675258425008,3.8022607327944646
"COCc1ccccc1N[C@H](C)C[C@H]1CCCC[NH2+]1
",2.1394,0.8279746066660001,4.064934037472022
"O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",2.9349,0.5708769963629999,2.1196727369703545
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1
",2.8784400000000003,0.853098295538,3.3522762267678097
"CNC(=O)c1ccc(NCC(C)(C)C[NH+](C)C)[nH+]n1
",-1.1621,0.6412261186429999,4.728735821352572
"COc1ccccc1/C=c1\s/c(=C(/C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)n(-c2ccc(F)cc2)c1=O
",3.24468,0.58451405909,3.3471071287648044
"O=C([O-])c1cnc2c(ccn2C2CCCCC2)c1
",1.905,0.813992066688,2.822156846110257
"CC[NH+](Cc1nc([O-])c2oc3ccccc3c2n1)[C@@H](C)c1cccc(O)c1
",2.3212,0.569025922757,4.379148798043269
"Cc1cccc(Cn2c(C)nc3onc(C)c3c2=O)c1
",2.35806,0.716819540443,2.249665245940889
"CC[C@H](C#N)OC(=O)c1ccc(Cn2ccccc2=O)o1
",1.94858,0.788509415407,3.078694540112937
"CCCC[C@H](C(=O)[O-])[C@](C)(O)c1ccc(Cl)c(Cl)c1
",2.7572,0.873988910447,3.4931556039055884
"CCn1c(-c2ccccc2)nnc1[S@](=O)Cc1ncc(C)o1
",2.56922,0.721404818912,3.3004506039302908
"COC[C@H](C)Oc1cnc2ccccc2c1C(=O)[O-]
",1.012,0.8132175359460001,3.1212199389721773
"CCC[C@@](C)(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(=O)OC
",2.5755,0.806756754173,2.7994296570800064
"CN(C(=O)COC(=O)c1nccnc1N)c1ccccc1
",0.8786,0.8504994065189999,2.167651182361766
"CCCN1CCO[C@@H]([C@H]([NH3+])Cc2cnn(C)c2)C1
",-0.3161,0.810222450891,3.964614991350361
"C[C@@H](Nc1ccc(C(N)=O)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
",2.0612,0.7284519941490001,2.3928815802099295
"CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C)c2)ccc1F
",4.59722,0.574050455713,1.9853059008700582
"CS(=O)(=O)c1ccccc1N1CCN(c2ccccc2)CC1
",2.4167,0.871888102743,1.7754332472966468
"c1ccc2[nH]c(-c3cscn3)nc2c1
",2.6864,0.654517544103,2.3032684977800493
"Cn1cc(N2CCC[C@H](Nc3nccc(OCc4ccccc4)n3)C2)cn1
",2.87,0.719830535861,2.8799584558343034
"Cn1ncnc1CCNC(=O)NCc1ccc(F)cc1C(F)(F)F
",2.0149,0.818694140052,2.4731803564375716
"O=C(CCC1CCCCC1)Oc1cc(F)ccc1[N+](=O)[O-]
",3.9998,0.34356287874700003,2.1594162410319093
"Nc1nnnn1CC(=O)N1CC[C@]2(CCC[NH+](Cc3ccc(F)c(F)c3)C2)C1
",-0.3689,0.767715743468,4.813514660578477
"CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1C
",2.60012,0.870713004624,2.502474201385468
"Cc1occc1C(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-]
",2.09622,0.506010643702,3.024713357186756
"CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)sc2c1
",3.0808,0.568755416464,2.198329055362626
"Cc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1
",4.51172,0.7125071797229999,2.001613489463661
"CC(C)Nc1ccc(F)cc1NC(=O)c1ccsc1
",3.9598,0.857936524379,2.1437366068046337
"CC/C=C(/C)C(=O)N[C@H](C)c1cccs1
",3.2816,0.766541685107,2.906639942068491
"Cc1cc2c(cc1C)N(Cc1cccc(F)c1)[C@@H]([C@@H]1C=CC=NC1=O)N2
",3.98414,0.879580493632,3.729031892048475
"CCSc1cncc(NCCC(=O)N(C)C)n1
",1.4788,0.7868841044149999,2.664098005735811
"NC(=O)N1CCC(=NNc2ccccc2C(F)(F)F)CC1
",2.6478,0.821351617147,2.483430888336679
"O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C2CC2)nc2ccccc12
",4.2168,0.586859477038,2.154825789218677
"CCn1c(C[NH+](C)C)nnc1C1CCN(C(=O)Cc2ccncc2)CC1
",0.2862,0.825677503032,3.1588459135800857
"Cc1cn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1
",4.31432,0.430040324812,2.3547287684252147
"Cc1ccccc1NC(=O)c1nnc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)s1
",4.45962,0.54054979449,2.8494386594691417
"Cc1cc(Nc2cccc([C@H]3CCC[NH+]3CCO)n2)no1
",0.8337200000000001,0.772181064858,4.606205710825852
"C[C@@H](CC[NH+](C)C)Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
",0.6878,0.7256016646600001,3.813107399766034
"O=C([C@@H](N[C@H]1CCc2ccccc21)c1ccccc1)N1CCCCC1
",4.0173,0.883159713432,2.8003388778466944
"O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCc1nnc2n1CCCCC2
",2.3421,0.86666422683,4.91464743669377
"Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1
",3.30162,0.884622014587,3.1579024570235443
"C[C@H](O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
",1.6083,0.6704646771530001,2.920619884326681
"CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(NC(C)=O)c1
",2.9471,0.888095906075,2.561693475143933
"Cc1cc[nH]/c(=N\S(=O)(=O)c2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1
",3.93472,0.551481747773,2.7265237839789016
"Cc1c(CCC(=O)N(C[C@@H]2CCCCO2)C(C)C)cnn1C
",2.46722,0.810378281919,2.968477878295271
"Cn1cc(C(=O)N2CCCC[C@@H]2CCc2ccc(O)cc2)cn1
",2.7532,0.938886165611,2.6576526341029822
"CCC(=O)N1c2ccccc2C[C@H]1C(=O)NCCCc1ccccc1
",3.1033,0.8137827278309999,2.4517158455575405
"CN(C)S(=O)(=O)c1ccc(N(CC(=O)[O-])C(C)(C)C)cc1
",0.2917,0.798676791436,2.8570923383808875
"CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2cncc3ccccc23)CC1
",2.299,0.849192617967,2.6225587030870514
"CC(C)C[C@@H](NC(=O)N[C@H]1CCCc2c1cnn2C)c1cccs1
",3.9456,0.831880638086,3.3402669847330806
"COc1cc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2C)cc(OC)c1OC
",0.1161,0.5003817395929999,3.503014467208588
"CC(C)(C)CC(C)(C)NC(=O)c1ccc(-n2cnnc2)cc1Cl
",3.8653,0.893428985569,2.5612211625519983
"COc1ccc(Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)cn1
",3.6549,0.682922423815,2.4478762822508884
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)N2CC[C@@H]([N+]3=CCCC3)C2)c1
",2.2804,0.6500633279420001,3.8667524741690564
"CC[C@H](C)C[NH+](C)Cc1sc(N(C)C)nc1C
",1.5783200000000002,0.841424429617,4.593674472990859
"CC(=O)N1C[C@H](C(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)Oc2ccccc21
",3.9784,0.6988185407699999,3.5581183661424465
"Cc1ccc(NCc2cc(F)c(O)c(F)c2)c(C)c1
",3.89934,0.850934108449,2.0258743873114984
"O=C(Nc1cccnc1)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1
",3.1669,0.542490127879,2.128494966770095
"Cc1ccc(S(=O)(=O)CCC(=O)NOCc2ccccc2)cc1
",2.40682,0.7900525749799999,1.9904356309620008
"Cc1c(OCc2ccccc2)ccc2cc[nH]c12
",4.05532,0.703161435254,1.9646029441341482
"Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3ccccc3)csc2n1
",3.3684199999999995,0.769353131875,2.2646108515612586
"Cc1ccc(NC[C@H]2CCC[C@H](C)[NH2+]2)c(C)c1
",2.2197400000000003,0.825401573753,3.987525819144704
"CC[n+]1c(N)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
",3.3164,0.854178307436,3.993450088334208
"Cn1cc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)ccc1=O
",2.3717,0.873320441882,2.630785092413904
"O=C(C[NH+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(Br)cc1F
",1.3919,0.710709693813,4.168372301583403
"Cc1cccc(CNC(=O)CCNC(=O)N2CCSc3ncccc32)c1
",2.71822,0.8446137071750001,2.400329181771353
"COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)NCc3ccc(F)cc3)c21
",3.68012,0.432274836676,2.4231396586585774
"COc1ccc(NCc2noc(-c3ccoc3)n2)c(C)c1
",3.2587200000000003,0.762624140707,2.393665310217793
"COCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C(F)(F)F)cc1
",3.9183,0.87847883529,2.7038877136894084
"[NH3+][C@H]1CCCCC[C@@H]1C(=O)NCC1CCC1
",1.0935,0.7033451202490001,3.5835040588063274
"COc1ccccc1OCC(=O)Nc1noc(-c2ccc(Cl)cc2)n1
",3.4161,0.7106018700200001,2.029712774638181
"O=C(N[C@@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",4.0939999999999985,0.732762924488,2.6869405596324274
"Cc1cc(=O)n(C)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1
",2.79132,0.751105233487,2.139335074289793
"CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2sc(C)c(C)c2c1=O
",4.12774,0.5751160905,3.364039588084224
"O=C(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
",4.3931,0.6532326493339999,1.6416629613971343
"CC(=O)c1cccc(O[C@@H](C)C(=O)N2CCC(C)CC2)c1
",2.915,0.793812250042,2.3747013332613416
"CCCNC(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",1.2597,0.873924623787,5.083798346088739
"COc1cc(NC(=O)c2ccccc2)cc2sc([N-]S(=O)(=O)c3ccccc3)nc12
",4.9513,0.439558002499,2.8242107053678858
"CC[C@@H]1c2ccsc2CCN1C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",3.0202,0.8881004242389999,3.6676091166876454
"Cn1c(C[NH+](C)Cc2csc(-c3ccccn3)n2)nnc1C1CC1
",1.4259,0.74426677636,3.8735780153776034
"Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1
",3.30032,0.483138656856,3.066704813315296
"CN(C(=O)OC(C)(C)C)C1CCN(c2cnc3ccccc3n2)CC1
",3.4655,0.8182397162739999,2.3308209065063132
"CNc1ccccc1C(=O)N[C@@H]1C[C@@H](C(=O)OC)N(C)C1
",0.7038,0.8132743941189999,2.9323287529617814
"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccncc1
",0.5,0.7079989609299999,3.208383185947353
"CCn1cc([C@@H]2CC(=O)Nc3cc(Oc4ccccc4)ccc32)c(C)n1
",4.47782,0.7241455614300001,2.8884900988445583
"C[NH2+][C@H]1[C@H](C[NH+](CC2CC2)C2CC2)CCC1(C)C
",0.4417,0.698986398361,5.819479338631259
"O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NCc1ccc(-n2cccn2)nc1
",4.0075,0.70530202354,4.882234328275839
"O=C(NCc1nnc2n1CCC2)c1ccc(N2CCCS2(=O)=O)cc1
",0.6942,0.8794473885420001,2.5170531592535657
"O=C(CS[C@@H]1N[NH+]=C(N2CCOCC2)N1C[C@H]1CCCO1)C1=c2ccccc2=[NH+]C1
",-4.095,0.412942081273,4.995029823629202
"O=C1CC[C@H](COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)N1
",2.0156,0.76787165692,4.5835008412405625
"COCCOc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)cc1
",2.3545,0.8183012790749999,2.6661470396973868
"CCc1nn(C)cc1NC(=O)N[C@H](CO)C1CC1
",0.8749,0.738597555965,3.275642201777835
"Cc1noc(C)c1[C@H](C)NS(=O)(=O)CCCCC#N
",1.96572,0.776699657882,3.2642778062990785
"Cc1ccc([C@H](C)NC(=O)NCc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)o1
",3.39782,0.791151728646,3.207286447975327
"CCc1[nH]nc(C[NH2+]C)c1C
",-0.02628,0.649350429325,4.2347849516818465
"CCCNC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1
",1.53062,0.899779319497,2.04408463583221
"O=C(NCCSc1ccc(Br)cc1)c1cnccn1
",2.7612,0.669092275793,2.114610901566476
"O=C([O-])[C@@H]1[NH2+]CC[C@H]1c1cccc2cccnc12
",-0.596,0.7963655822840001,4.387568524242806
"O[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CCOC2(CCCC2)C1
",4.7662,0.814332031066,3.805092020618993
"C/C=C(/C)C(=O)N[C@@H](C)c1ccc(OC(F)F)cc1
",3.4314,0.814342045319,2.703514005394103
"O=C1CC[C@@H](C(=O)Nc2cccc3cccnc23)O1
",1.8789,0.838121047031,2.6348927137445752
"O=C([O-])C[C@H]1CN(C(=O)NCc2ccc(Br)cc2)CCO1
",0.4995,0.869173861759,3.0016841098652183
"COCC[C@@H](C)C(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C
",3.85842,0.778509317791,2.2593984829201776
"Cc1noc(C)c1[C@@H](C)NC(=O)CCCNC(=O)C1CC1
",1.7750400000000002,0.7559122784469999,2.761501347221973
"Cc1ccc([C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2[NH3+])o1
",0.38162,0.906743840563,3.7299773525211934
"CC(C)C(=O)N[C@@H]1CCCN(C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)C1
",2.7104,0.829798179611,3.3596022335468687
"O=C([O-])C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl
",3.5842,0.805595568697,2.7526162944897976
"C#CCN1CCN([C@@H](C)C(=O)Nc2cc(F)ccc2C)CC1
",1.71192,0.86706972345,2.5561961632889645
"CC1CC(NC(=O)NC[C@H](C)c2nc(-c3ccccc3)no2)C1
",2.9378,0.880918238465,2.7679940864967443
"Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
",2.89302,0.823561210263,1.903893619127679
"COCCN1CCC([NH2+][C@@H]2C[C@@H]3CCCc4cccc2c43)CC1
",2.2255,0.90497264722,4.051308116612823
"CC(C)CC[NH+](C/C([O-])=N/c1nncs1)C1CC1
",0.0218,0.575831054215,5.132612343065119
"COc1ccc(O)cc1-c1nc2c([nH]1)c(-c1cccnc1)nn2C
",2.7396,0.602355879462,2.580175278906406
"Cc1cccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccco2)c1
",2.85682,0.554183149806,3.732358058171284
"COC[C@@H](C)NC(=O)C1=NNC(=O)CC1
",-0.5965,0.681565138814,3.0243356268714923
"CC[C@@](C)(NC(=O)NC(C)(C)C)c1ccccc1
",3.4095,0.828269677748,2.7705790738343503
"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C[C@@H]1OC(=O)c3ccccc31)CC2
",4.5412,0.511776425781,3.2597948509375416
"O=c1c2c(-c3ccccc3)csc2ncn1Cc1noc(-c2ccc(F)cc2)n1
",4.3624,0.426154698079,2.336550532380953
"Cc1ccc(NC(=S)NNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1
",2.22914,0.485268178753,2.2160370763972743
"CC(=O)N1CC[NH+](CC(=O)N[C@H](c2ccccc2)C(C)C)CC1
",0.2469,0.8372697859880001,3.7572046227393456
"COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)c1c(C)n(C)c3ccccc13)c(=O)n2C
",1.87324,0.361005950516,2.587975535499384
"O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)C1CCOCC1
",2.699,0.8574378023010001,2.5208243497425897
"Cc1ccc([C@@H](C)[NH2+]C2CCC(NS(C)(=O)=O)CC2)cc1[N+](=O)[O-]
",1.38802,0.599468484405,3.789148182601685
"Cc1nc(N2CCC[C@H](C(=O)NCC3CC3)C2)c2cc[nH]c2n1
",2.0089200000000003,0.909887501152,2.9436155711659198
"C[C@@H](Cl)c1nc([C@]2(C)CCCO2)no1
",2.395,0.712940723028,4.075545518262556
"Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCCC1
",3.2736,0.639608704533,2.1444448740790456
"CN(C)Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
",3.3237,0.623455467446,2.4831625879559884
"CCCc1nc(CO/N=C(/N)c2cccs2)no1
",1.9207,0.493014310667,2.6872074378262347
"O=C(CSc1nc2ccccc2o1)N/N=C\c1cc(Br)cc(Br)c1[O-]
",3.6688,0.330233815109,2.8877909978234464
"CC1=CC(C)(C)Nc2ccc(/C(Cl)=C(\Cl)c3ncc(Cl)cn3)cc21
",6.0408,0.68439088949,3.2416356011928147
"C[C@]1(C[NH2+]Cc2cccc(Br)c2)CCCO1
",2.0816,0.904084484278,4.019791345598795
"CCC[NH2+][C@H]1[C@H](CN2C[C@H](C)O[C@H](C)C2)CCC1(C)C
",1.8738,0.839790231767,4.773867829367183
"CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCCN3S(C)(=O)=O)c2C#N)C1
",1.27698,0.816216932801,3.0412011741295237
"COc1ccc(C[NH+](C)[C@H](C)[C@@H](C)S(C)(=O)=O)cc1O
",0.2371,0.808879592754,4.3322535940348885
"Cc1cc(NC[C@H](c2ccccn2)N2CCOCC2)n2nc(C)cc2n1
",2.22654,0.7614153275319999,3.128570819492332
"Cc1ccccc1[C@H]1CN(C(=O)N[C@@H](C)c2nncn2C)[C@@H](C)CO1
",2.35612,0.929326993749,3.5960527626307446
"CC(C)N1CC[NH+](CC(=O)Nc2cccc(C#N)c2)CC1
",0.10568,0.847994746266,3.455782342726823
"CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O
",3.81142,0.449097289348,2.912613417878399
"CCc1ccc(CNC(=O)NC[C@H](C(C)C)N2CC[NH+](C)CC2)s1
",0.9646,0.693876502079,3.9818238198003058
"O=C(C[NH+]1CCC2(CC1)NC(c1ccccn1)=NO2)N1CCN(c2ccc(F)cc2)CC1
",0.2259,0.7310460640909999,4.1052477920387
"CC(C)CN(C1CCCC1)S(=O)(=O)CC[NH3+]
",0.4587,0.758402383201,3.2323470442213194
"CC(=O)Nc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1Br
",-0.2391,0.46872626795,3.5403171690178112
"CCOc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCc4ccccc4C3)c2C)cc1
",3.33414,0.598002913797,2.3741509184565093
"N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1
",1.53998,0.6900140219869999,2.604718538232696
"CCOc1ccc(NC(=O)CC[C@@H]2CC(=O)O[C@@H]2c2ccccc2)cc1
",4.1084,0.7323289250239999,2.842966611383192
"Cc1cc(Br)ccc1S(=O)(=O)Nc1ccc2c(c1)oc(=O)n2C
",3.00322,0.729256825563,2.2830738389078977
"CC(=O)Nc1nc(C(=O)N[C@@H](C)c2ccc(C)c(F)c2)cs1
",3.04002,0.898810088603,2.529826428106116
"CCCC(=O)N[C@H]1CCCN(c2cc[nH+]cc2Cl)C1
",2.0392,0.922902387154,3.716728937520799
"COC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)ncn2C(C)C
",3.585,0.695512101377,2.1786297002118165
"Cc1cccc(CN2CCN(CC(=O)Nc3ccc(C)c(C)c3)C(=O)C2=O)c1
",2.42136,0.811444026231,2.1116690831242018
"COc1ccc(C)cc1NC(=O)c1[nH]c2c(c1C)C(=O)CCC2
",3.41144,0.8936278388940001,2.2666073210507585
"CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)[C@H]1CCS(=O)(=O)C1
",2.2604,0.749768252035,3.8010427692638933
"CC[C@H](C)C[NH+]1CCCN(C(=O)c2ccc(Cl)cc2)CC1
",2.1169,0.908667565608,3.9340133368758208
"COc1cc(Cl)c(NCc2nccn2CC(F)(F)F)cc1OC
",3.7281,0.8384012871400001,2.3993155971496574
"O=C(Nc1cnc2ccccc2c1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12
",4.7103,0.489178504644,3.0497536924660418
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)c1cccc(-n2ccnc2)c1
",2.687,0.492241712561,2.72284967540587
"Cc1cc(CSc2nnc(C(C)C)n2C2CC2)on1
",3.32512,0.771040310495,2.5670553295912804
"C[C@@H]([NH2+]C1CCCC1)c1ccsc1
",2.3151,0.7649292449840001,4.241140796636687
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Cc1ccc(Cl)nc1
",2.5156,0.524002359365,2.958164449329613
"CC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
",-0.1567,0.6791803167300001,3.712002548415757
"CC[C@H](C(=O)Nc1cccc(C(C)=O)c1)n1nc(-c2ccc(C)cc2)ccc1=O
",4.01112,0.623060049514,2.6144876505602426
"CCc1ccccc1NC(=O)CCCC(=O)[O-]
",1.1077,0.8116113064980001,2.2519775474706702
"Cn1cccc1CNc1cnn(CC(=O)N2CCOCC2)c1
",0.6925,0.898144835632,2.48799403026368
"N#Cc1cccc(C(F)(F)F)c1Br
",3.33958,0.6794778998459999,2.485061016977152
"C#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(OC)ccc21
",3.2678,0.574900065414,2.6229731907519955
"CC(C)(C)c1nnc(CSc2csc(C(=O)[O-])c2)o1
",2.0844,0.807328554678,3.3776450973706718
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1
",1.3911,0.812204520635,2.453070398220857
"C[C@@H]1C[C@@H](C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
",2.4925,0.7690665911,3.4408281498447315
"C[C@@H](Oc1ccc(/C=N/NC(=O)c2ccc(I)c(O)c2)cc1)C(=O)[O-]
",1.2779,0.393641373711,3.0995690228150643
"O=C(NN[C@@H](C(=O)NC1CC1)c1ccccc1)c1ccc(Br)s1
",2.7649,0.65662080779,2.747642370520412
"COc1cc(C(=O)NCC(C)(C)N2CCOCC2)ccc1OC(C)C
",2.323,0.8188686300110001,2.243534179320456
"C[S@@](=O)c1ccc(CNC(=O)[C@@H]2CCCS2)cc1
",1.9358,0.923583526216,3.2885914619385965
"CCCOc1ccc([C@@H](C)NC(=O)N2CCOCC[C@@H]2C)cc1OC
",3.3654,0.838241903021,2.931905940513756
"O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccn1)Nc1ccccc1N2
",5.7145,0.564924815969,3.193155165612703
"CCCNC(=O)CN1C(=O)/C(=N\NC(=O)c2ccccc2Cl)c2ccccc21
",2.3469,0.732311477859,2.1577095894533147
"O=C(NC(CO)CO)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",0.7599,0.625294974748,3.276713667254004
"CC[C@H](COC)NC(=O)c1cnc(C)c(Cl)c1Br
",2.96072,0.891249903829,3.1373319584497352
"Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCc3nc(-c4cnccn4)nc(O)c3C2)c1
",2.6082400000000003,0.70977514824,3.194040995060264
"Cc1ncc([C@@H](C)[NH2+]C2CCCCCC2)s1
",2.79872,0.8025325175779999,4.10970104459545
"COc1ccccc1[C@@H]([NH2+][C@@H](C)c1cnn(C)c1)c1ccco1
",2.4357,0.7602269862119999,3.850411160627632
"CC[C@](C)([C@@H](O)c1ccc(F)c(C)c1)N1CCOCC1
",2.66842,0.917152461635,3.393263266961318
"C[C@H](NC(=O)N(C)Cc1cnccn1)c1cccc(-n2ccnc2)c1
",2.5649,0.7751018485969999,2.9395331532498474
"O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)N[C@@H](CO)c1ccccc1
",4.342,0.419483864221,2.6722830407400444
"O=C([O-])CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
",-0.8889,0.730684516659,2.570721339265061
"Cc1noc([C@@H](C)OC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)n1
",1.39302,0.787416963881,3.4756325781936424
"CCc1ccsc1-c1nnc(CCl)o1
",3.0993,0.748666270824,2.8694148164613686
"CCc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1
",4.6204,0.8122479940109999,2.3132694173197663
"COC(=O)CCCN(C)C(=O)[C@H](C)c1ccc2ccccc2c1
",3.3549,0.753935888979,2.5427541419701156
"C[C@@H](CN1CCOCC1)NC(=O)c1cnc(Oc2ccccc2)cn1
",1.7194,0.868034277463,2.6677766464005335
"COc1ccccc1Cn1cc(C(=O)c2ccccc2)c(=O)c2ccccc21
",4.2894,0.47296666977,1.929655407910527
"Cc1nnc2n1CCC[C@H]2NC(=O)NCCc1ccc(OC(C)C)cc1
",2.75052,0.828415674332,2.865483703834164
"C[C@H]1CCC[C@@H](C)C1NC(=O)N[C@@H](CO)c1ccccc1
",2.8439,0.792553603462,3.333514473893516
"Cc1ccc(NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1-n1cnnn1
",2.50292,0.665798534116,2.610509872782464
"CCN(C)C(=O)Nc1c(/C(N)=N/O)cnn1C
",-0.0018,0.307371013553,2.9107188895328644
"Cn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)cc4F)CC3)ncnc21
",0.7972,0.7182345496860001,2.400112736970355
"CC(C)OC(=O)CNC(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",0.6217,0.746381862383,4.2318897146659085
"O=C(Nc1ccccc1F)N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",3.4061,0.875546308601,2.3844159654071153
"O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
",2.3784,0.7903267071439999,1.9490672205792805
"c1ccc2[nH]c(SC[C@@H]3CC[NH2+]C3)nc2c1
",1.2383,0.7941918773559999,3.932747700113844
"O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)c(Cl)c1
",1.6847,0.628229998381,4.3796490110512725
"Cc1csc([C@H](C)n2c([C@H](C)Cl)nc3c(C)nn(C)c32)n1
",3.75224,0.6695027592939999,3.844661714011621
"Cc1cc(C)c(NC(=O)C2CCCC2)c(C)c1
",3.74056,0.801230628924,1.7526764018078218
"C[C@@H]1CCC[C@@H](N(C)C(=O)NCc2cccc(Cn3cccn3)c2)C1
",3.6515,0.8791270894580001,3.0547864350192517
"COc1cc(CO)ccc1Oc1nc2ccccc2n2cnnc12
",2.5707,0.620297901543,2.361961814979029
"COCC(=O)N[C@H]1CCCc2nc(C)ncc21
",0.92502,0.858566825599,2.8994148450676054
"CN(CC1=NN=C(C2CC2)C1)C[C@H]1NOC2=C1CCCC2
",2.2604,0.845785275963,4.458386287820632
"Cc1scc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)c1C
",3.4992400000000004,0.844669723979,4.348147488292124
"N#Cc1cc([N+](=O)[O-])ccc1NCCOCCO
",0.88728,0.429355723766,2.3280988106072997
"Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
",3.30762,0.667614528848,2.3378672369703555
"CC(C)N(CCCO)C(=O)Cc1c(F)cccc1F
",2.1267,0.863946363617,2.2288263190901283
"Nc1cnc(Nc2ccc3c(c2)C(=O)NC3=O)c(Br)c1
",2.0535,0.73441572492,2.49891826791891
"Cc1ccccc1C(=O)NCCC(=O)NC[C@H](O)c1ccc(Cl)cc1
",2.61812,0.707677867563,2.290295186216881
"COc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)cc1Cl
",1.1778,0.8959186234309999,3.326460424418409
"COc1ccc2c(c1)[C@@H]([NH2+]CC(C)C)CCC2
",2.292,0.851088530934,3.6950408066060696
"CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCCC1
",1.7622,0.904954055323,2.871238285931192
"O=C(c1nnc2n1CCCC2)N1CC[C@]2(CCCN(CC3CC3)C2=O)C1
",1.4791,0.829528890025,3.752875015917762
"C[C@@H](O)CN1CCN(C(=S)Nc2ccc(Br)cc2)C1=S
",2.4292,0.792225166436,3.155202083094013
"COCc1cccc(C[NH2+][C@@H]2CCC[C@@H](C)C2)c1
",2.4751,0.8502054110799999,3.9290930804558255
"COc1cnc(F)c(C(=O)[O-])c1
",-0.4072,0.587130889167,2.966080022946299
"[NH3+][C@@H]1CCCC[C@@H]1/N=C/[C@@H]1C(=O)N=C(S)N(c2ccccc2)C1=O
",1.0857,0.49414490624,4.498557497864935
"Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
",3.41266,0.913801734187,1.6546696535836904
"CCc1noc(CC)c1CNC(=O)N[C@@H]1CCSc2ccc(F)cc21
",3.9748,0.8140411594560001,3.2955978607254703
"c1cnn(CCSc2ncnc3ccsc23)c1
",2.6801,0.5331952369430001,2.6533670343292446
"COC[C@H]([NH2+][C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1)C1CC1
",1.6002,0.8717113282950001,4.263205161068348
"CN(C)c1ccc(NC(=O)c2ccc(OCC(F)F)nc2)cn1
",2.4388,0.8843852672120001,2.4115895325892183
"COC(=O)[C@H](CC(C)C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
",2.7032,0.647590415185,2.536738932611524
"CN1c2ccsc2C(=O)/C(=C(\[O-])NCc2ccccc2)S1(=O)=O
",1.0296,0.669387590341,3.118191215281525
"CO[C@@H]1C2=CC=CC=C[C@H]2n2c(=O)n(C)c(=O)n21
",0.1006,0.7258903017199999,4.348257163296061
"Cc1ccc([NH+]2CC[NH2+]CC23CCCC3)cc1Cl
",1.05462,0.7688836101250001,5.573286952446016
"c1csc(N2CCN(CCn3cncn3)CC2)n1
",0.5568,0.822899731654,2.4111923490688376
"COC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21
",4.2012,0.229851591863,4.098149127651242
"Cc1cc(-n2cncn2)ccc1C(=O)Nc1c(C)cccc1Cl
",3.78984,0.772272913831,2.109855512618804
"CCSCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.1274,0.740461960079,1.9586397742783233
"C[C@H]1CCC[NH+](CCCCNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)C1
",2.6231,0.726692459366,4.277520894498877
"CCNC(=O)CN(CC)C(=O)COc1nn(C)c2nc(C)cc(C)c12
",0.94854,0.817137347782,2.551524991832752
"CCc1onc(C)c1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](C)CC
",3.4835199999999995,0.856063598644,3.3502846222190925
"O=C(CNc1ccc(Cl)cc1F)NC[C@@H]1COc2ccccc2O1
",2.8472,0.8639724466940001,2.601842898320749
"Cc1cc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)on1
",3.91432,0.433379833777,2.4460835099900446
"Cc1cc(Cl)ccc1NC(=O)Cn1cc(N)cn1
",2.06582,0.895225325197,2.0391129644534534
"COc1ccc(NC(=O)N2C[C@@H](c3ccccc3)OC[C@@H]2C)cc1
",3.6891,0.910002648211,2.7504060463108893
"CO[C@H](C)c1noc([C@]2([NH3+])CCOC2)n1
",-0.3655,0.7689761284000001,4.808925185778394
"COC(=O)/C(C#N)=C\Nc1cccc(O)c1
",1.38458,0.459571817329,2.397657566257422
"Nc1ncc(C[NH+]2CCC[C@@H](CO)C2)s1
",-0.4875,0.6798048288390001,5.056814426769963
"Cc1cccc(CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2CC2)c1
",3.39922,0.880989402471,2.582761355678608
"C#CCOC[C@@H]1CCCN(C(=O)Cc2cn(C)c3ccccc23)C1
",2.6092,0.623979165779,2.941021493638475
"Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1[C@@H](O)CC(C)(C)C2
",4.12432,0.834493066996,3.0409914962111517
"CO[C@@H](C)c1nc(CN(C)C(=O)NC[C@@H](C)c2ccc(C)cc2)cs1
",4.1040199999999984,0.777150540481,3.2509254818419944
"Cc1ccc(NC(=O)COc2ccc(Cl)cc2-n2cnnc2)c(C)c1
",3.55504,0.740410009264,2.217007249177726
"C[C@H](CCc1cccc(F)c1)C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",2.1088,0.8534823779359999,5.225998806531248
"C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(C)CCCS(C)(=O)=O)o1
",2.3093,0.722647333555,3.406728014960267
"CCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)cc1OC
",2.4023,0.78621706338,2.501120933600621
"C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCC2CCCCC2)CC1
",2.9737,0.8340825911380001,3.076062774638181
"C/[NH+]=C(/NCc1oc2ccc(F)cc2c1C)N1CC[C@H]([NH+]2CCCC2)C1
",-0.21068,0.541769008855,4.865903637306096
"Cc1cc(=O)cc(C)n1C[C@](C)(O)CC(C)C
",2.2622400000000003,0.8743551014799998,3.3236025198927823
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1Cl
",2.2691,0.8666234835340001,3.868804199362253
"CCc1cc(NCc2c[nH]nc2-c2ccc(OC)cc2)n2nccc2n1
",3.3025,0.54900444788,2.835495481366495
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1
",2.7374,0.776350829145,1.8710376098030144
"CCc1nc(C)c([C@@H](C)N(C)C(=O)NC[C@@H](C)C[NH+]2CCCC2)s1
",2.03112,0.791758860106,4.7128587370983634
"CCC[C@H]1NC(=O)N(Cc2nn(-c3ccc(F)cc3)c3c2CCC3)C1=O
",2.7206,0.833848987623,3.0276820406324987
"Cc1cc(NC(=O)CCOC2CCOCC2)ccc1OC(C)C
",3.30642,0.822256101707,2.194265926819988
"COc1ccc(C(=O)c2ccc(SC)cc2)cc1Cl
",4.3015,0.595003254983,1.773558377486781
"COc1ccc2c(c1)OC[C@@H]2O
",1.121,0.6878453501270001,2.614799835947105
"CCOc1ccc2c(c1)CN(c1nnc(C)s1)CC2
",2.80792,0.857533114692,2.2872523001678733
"COc1cccc(-c2nnc(SCC(=O)c3cc4ccccc4oc3=O)o2)c1
",3.8266,0.268011470941,2.2716947241498424
"CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCC1
",4.0962,0.486324264593,2.421800087712148
"C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2CC(=O)NC1CCCC1
",2.5877,0.771313733734,2.8251827145172768
"COCC[C@@H](C)C(=O)Nc1ccc(Oc2ccc(C)cn2)cc1
",3.79342,0.818829624019,2.4931777551357968
"O=C(NCc1ccccc1Cn1cccn1)c1ccc([N+](=O)[O-])o1
",2.3626,0.553492643442,2.312655546464935
"COC(=O)C1CCN(c2ncnc(Nc3cc(Cl)ccc3OC)c2[N+](=O)[O-])CC1
",3.1798,0.419326264609,2.3935298787861825
"[NH3+]CC1CCC(C(=O)N[C@@H]2CONC2=O)CC1
",-1.4191,0.599504192487,3.887649460452223
"Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N[C@H](C)Cn3nc(C)cc3C)c2n1
",3.08518,0.695281558261,3.132265033860702
"Cc1ccc(-n2nnnc2NCc2cccnc2OC2CCCC2)cc1
",3.29922,0.722102004668,2.4075595593937305
"C[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH3+])c2)CC1
",-2.0015,0.600070497461,4.337172712464644
"C[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
",2.6768,0.651668420784,2.305667033402459
"C=CCOc1ccc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.22,0.6559379291740001,2.726314510421359
"CC1(C)CCC([C@@H]([NH3+])c2cscc2Br)CC1
",4.01,0.824391175787,4.208036511302656
"Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(S(N)(=O)=O)ccc3C)o2)cc1
",2.9188400000000003,0.64585697842,2.7054648613362686
"O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2c(Cl)cccc2Cl)s1
",5.4823,0.50937696769,2.998217111995727
"CCOC(=O)c1ccc(CN(C)c2cc(C(C)C)[nH+][nH]2)o1
",2.3583,0.830253582194,3.5910993233499418
"C[C@@H]1CCCC[C@H]1OCC[NH+]1CCC(NC(N)=O)CC1
",0.2973,0.695248537524,4.5606569658939655
"CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2cc(=O)n3cccc(C)c3n2)C1=O
",3.27952,0.607788469806,3.0599367479965576
"CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)[C@H]1c1cccnc1
",2.2042,0.66086274125,3.2649684397255965
"Cc1nc(S(=O)(=O)N[C@H](C)c2ccc(C#N)cc2)cn1C
",1.6397,0.937640567331,2.8614657196916085
"COc1ccc(CC/N=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1
",4.4995,0.501070539957,3.2808880682280512
"CCOC(=O)C1=NN(c2ccc(C)cc2Cl)[C@@](C)(C(=O)[O-])C1
",1.28622,0.788615320815,3.46163659759764
"COc1ccc(C[NH2+][C@H](C)c2ccc(Cl)s2)cc1C#N
",3.10638,0.910721804934,3.718620514662444
"COC(=O)[C@H]1C[NH+](Cc2nc(N)ccc2Cl)C[C@@H]1C
",0.141,0.795209910775,4.743155972937199
"C[C@H](O)C[C@H](C)CNC(=O)COc1ccc(Cl)cc1
",2.242,0.809624544454,2.683377781420381
"CC[C@@H](CNC(=O)c1ccccc1F)Oc1cccc(F)c1
",3.5522,0.864909326693,2.397853971530433
"C[NH+](CC(=O)NC1CC[NH+](CC2(O)CCCCC2)CC1)[C@@H]1CCSC1
",-1.1347,0.5031692796399999,5.390201819634637
"O=C1C=CC(=O)N1c1ccc(-c2nc3ccccc3[nH]2)cc1
",2.6593,0.734745955999,2.204859655263681
"Cc1ccc([C@@H](C)NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1
",3.39692,0.66995934177,2.4420429311480056
"CCCCOc1cccc(C(=O)NNC(=O)C2CCCCC2)c1
",3.2068,0.615566876455,1.8736355771696367
"COc1ccc(C)c2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12
",5.36612,0.5920144242140001,2.193160466945874
"Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)N1CCC(C(C)(C)C)CC1
",2.01392,0.903814436743,3.4579477630212656
"O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)c1ccc2c(c1)OCCO2
",2.4232,0.540437504832,2.459992009954465
"O=C(NCC1CC1)C(=O)Nc1ccc2c3c(cccc13)CC2
",2.4031,0.8543006157269999,2.1985321483955484
"CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C1=O
",5.3826,0.531921115292,2.8597120281694064
"CCN(C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O)C1CC1
",2.264,0.925930911328,3.000231854882204
"CN(CCOc1ccccc1)C(=O)Cn1cnnn1
",0.2105,0.7613654301780001,2.168759433035006
"COc1c(Br)cc(Cl)cc1NCC1CC[NH2+]CC1
",2.4964,0.8866714077689999,3.5378715345892
"CSc1ccccc1NC(=O)CN(C)C(=O)CCC1CCCC1
",3.7758,0.749216457164,2.117664743388035
"C[C@@H]1CCC[C@@H](CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)C1
",2.439,0.677215854535,3.907764141476128
"Cc1nc(CN(C)c2nccc(C(F)(F)F)n2)cs1
",2.89672,0.863478924726,2.633257227548185
"COC(=O)c1cccc(C(=O)OCc2sc(C)nc2C)c1
",2.90354,0.805825272024,2.106132745100604
"COc1cccc(C(=O)N2CCNC(=O)[C@H]2C(C)C)n1
",0.6868,0.897504328608,2.9823416635135938
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCC(C)(C)[NH+]2CCCCC2)CC1
",0.3436,0.784932442542,4.232354913280121
"CC1(C)C[C@H]([NH2+][C@H]2CCSc3ccc(Cl)cc32)C(C)(C)O1
",3.7864,0.867644473791,4.534221325906079
"CCc1ccsc1CNC(=O)NC[C@@H](c1ccccc1)N1CCOCC1
",3.1832,0.772340610948,2.8595218316380797
"C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCC[C@H]1C
",1.7989,0.911490774751,2.818105078506459
"C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)c1cccc(Cl)c1
",3.1194,0.514612265048,2.7536612189921983
"O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+]([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1
",3.1678,0.503463677296,3.4651451880073285
"CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccnc2ccccc12
",3.8972,0.633952854833,3.5908225890634733
"Cc1ccc(CNC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1
",2.9960400000000003,0.806262371759,1.9072925031622887
"CC1CCN(C(=O)[C@@H](C)S(=O)(=O)Cc2cccc(C(=O)N(C)C)c2)CC1
",1.9502,0.7868701488240001,2.763767505437965
"CC(=O)c1cn(Cc2ccc3c(c2)OCO3)c2ccccc12
",3.6209,0.674670194402,2.02626590526368
"CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1
",2.0187,0.46553589449,2.4497778329513342
"Cc1ccc(-c2ccc(=O)n(C[NH2+]C3(c4ccc(F)cc4)CCCC3)n2)s1
",3.40972,0.718147539496,3.3234383878735247
"OCCC[NH+](CCO)Cc1cc(Cl)ccc1O
",-0.1948,0.567362351593,4.181592566016871
"CC(=O)Oc1cn(OC(C)=O)c2ccccc12
",1.5417,0.745008243801,2.4550328666196077
"CN(Cc1ccccc1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
",3.6295,0.6092852032399999,1.866842559424212
"Cc1nc(C[NH+](C)Cc2ccc3c(c2)OCO3)oc1C
",1.23504,0.922555587182,3.8818382995091767
"COc1ccc(Nc2ncc(CN3CCN(c4cn[nH]c(=O)c4)CC3)s2)cc1
",2.3008,0.659910283974,2.4986195521673533
"COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)o1
",5.1715800000000005,0.221959832132,2.43271469207885
"O=C(CCC(=O)c1ccc2c(c1)CCCC2)NCc1nc2ccccc2s1
",4.4544,0.616774055505,2.1900467018574954
"CCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
",2.99084,0.652636863633,2.4353074234676133
"Cc1ccc2c(c1)nc(CCNC(=O)Cc1c[nH]c3ccccc13)n2C
",3.26442,0.572913240054,2.1724085663867374
"COc1ccc([C@H](C)Nc2ccc(C(N)=O)nn2)cc1
",1.7572,0.8715568393529999,2.541499635541566
"Cc1nc(-n2cccc2)sc1C(=O)Nc1nnc(C(C)C)s1
",3.4694199999999995,0.776056990884,2.5831231090478006
"O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCN(c2ccc(F)cc2)CC1
",1.6239,0.823662458183,3.5104889224806164
"CCc1ccc(NC(=O)[C@H](C)Sc2nnc(N)s2)cc1
",2.802,0.8249030438480001,2.504928481695412
"CC[C@H](C)NC(=O)[C@H](C)Oc1cccc(C=O)c1
",2.1811,0.788568194246,2.7083560016006154
"COc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)cc1OC
",3.2749,0.7388640202879999,4.894909733880687
"Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1
",-0.1194,0.7615025323710001,3.1830749444582453
"COC(C)(C)C[C@H](C)[NH2+]Cc1ccc(Br)cc1
",2.7161,0.8546819517919999,3.818622495569281
"CC(=O)c1ccc(OC[C@H](O)C[NH+]2CC(C)(C)C2(C)C)cc1
",1.3322,0.788430439639,3.9791045469028994
"CCS(=O)(=O)N1CCN(C(=O)c2ccc(O)c(Cl)c2)CC1
",1.1531,0.911835195326,2.0600428107155704
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1
",3.361,0.7950667712389999,2.354358951832454
"Cc1ccc(-c2c(C)nn(CC(=O)Nc3ccnn3C3CCCCC3)c2C)o1
",4.40876,0.679709912773,2.63167235235497
"CC(C)n1cc(C[NH+]2CCCN(C(=O)[C@H](C)OCC3CC3)CC2)cn1
",0.8963,0.807720003584,4.448259566887384
"O=C(N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)N[C@H](CO)c1ccco1
",3.7823,0.704672973813,3.2563281498447316
"CCCCS(=O)(=O)N1CCCCCC1
",1.9923,0.7286638599420001,1.9109397572897715
"CCn1c(N2CCC[C@@H](C(=O)NC3CCCC3)C2)[nH+]c2ccccc21
",2.7505,0.924570048843,3.549256941447952
"CCO[C@@H]1C[C@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C12CCCCC2
",3.6844,0.720363379236,3.712904818644524
"O=C(NCc1nn(-c2ccccc2)c2c1CCC2)NC1CCCCC1
",3.4929,0.876339863531,2.2699343962598033
"CCc1nc(CCl)cs1
",2.4443,0.607460119977,2.437300622610172
"Cc1ccc(C)c(NNC(=O)C[C@@H](O)c2ccc(Cl)cc2)c1
",3.5236400000000003,0.7220444056090001,2.541421636176734
"CC1(C)[C@H]2CC[C@]1(C)c1nc3ccccc3n1C2=O
",3.384,0.7079431682100001,4.086335088669824
"CCc1nn(C)cc1C(=O)N1CCS[C@@H](C(C)C)C1
",2.1961,0.854756214698,3.53758840497642
"COc1cc(C[NH+]2[C@H](C)CC[C@H]2C)cc([N+](=O)[O-])c1O
",1.2647,0.6507967988600001,4.3555426609007135
"O=S(=O)(/C=C/c1ccccc1)Nc1cccc(-c2cn3ccsc3n2)c1
",4.4754,0.530411968071,2.4579582344029323
"CC1(C)C(=O)N(CC[NH3+])S1(=O)=O
",-1.8211,0.594907730037,4.482658484484762
"CC[C@@H](Cc1ccccc1)NC(=O)N1CCO[C@H](c2ccccc2)C1
",3.7908,0.8738916352130001,2.7797533739022864
"CCS(=O)(=O)N1CCC(NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1
",2.1551,0.7813483532269999,3.364588622510012
"COc1ccccc1COC(=O)COc1ccc2ccccc2c1
",3.9706,0.621914633663,1.7590488479460618
"O=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1
",3.9416,0.607479669432,1.8334043019189927
"CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cc(C#N)cs1
",4.41818,0.7996670263519999,3.2931894823059533
"C[C@@]12CC[C@H]3O[C@H](Cc4ccccc4)OC[C@@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1cccs1
",4.9321,0.585170537728,4.3288463491371365
"Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2nc([O-])c3cnn(C)c3n2)n1
",2.38052,0.505232182675,3.048058623101502
"O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2ccnc(C3CC3)n2)CC1
",3.3874,0.840785766819,2.3093235062011246
"O=C1NC(=O)c2ccccc2/C1=C/c1ccccc1
",2.4972,0.622453106133,1.8670794330350076
"CC[NH+](C)C[C@@H]1CC[NH+](C2C[C@@H](C)C[C@@H](C)C2)C1
",0.2505,0.7288593462620001,6.363452404473192
"CC1CCC(O)(C[NH+](C(C)C)[C@@H]2CCCC[C@@H]2O)CC1
",1.5244,0.739788477042,4.643730328838545
"COCC(=O)N1CCN(C(=O)/C=C/c2ccc(OC(C)C)cc2)CC1
",1.8042,0.7424395650769999,2.1198391482645533
"Cc1nc(N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)NC3=O)CC2)c(C)c[nH+]1
",1.68894,0.773644023142,3.8373685552923664
"Cn1cccc1CN(Cc1cccs1)C(=O)c1ccc(Br)cc1
",4.6917,0.593999155093,2.200809703043763
"COCCOc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)cc1F
",4.6525,0.7027291769030001,2.4468251454965517
"C[C@H]1CC[C@@]1(C(=O)[O-])c1ccc(Cl)cc1Cl
",2.411,0.8168754759819999,3.6948444523662554
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C)c3)c2C)cc1
",4.34266,0.61028974212,1.8716512463075503
"C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1
",5.2175,0.375278856114,3.0029725480740463
"CC(C)CCC(=O)N1CCc2c1cccc2[N+](=O)[O-]
",2.9201,0.613357313985,2.353133558909132
"COc1cccc(C(=O)Nc2cnn(-c3ccccc3)n2)c1
",2.5282,0.801219110632,2.025722876417527
"CCOC(=O)c1ccc(CNc2cc(F)c(OC)c(F)c2)o1
",3.3552,0.813431958723,2.2620010368841097
"Cc1cccc(NC(=O)/C(C#N)=C/C=C/c2ccc(C#N)cc2)c1C
",4.277,0.496023367765,2.3900745328799395
"COc1cccc(/C=C/C(=O)N2CCOc3ccccc32)c1OC(F)F
",3.7354,0.7397503791069999,2.4194444582786296
"NS(=O)(=O)[C@@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)C1
",1.9422,0.8909732598710001,2.623311421800945
"Cc1cccc(-n2ccnc2S[C@H](C)C(=O)N2CCNC2=O)c1C
",2.5215400000000003,0.864380436249,2.9423682514880216
"CC[NH+](C)[C@H](C)C(=O)Nc1cc(Cl)ccc1C
",1.51002,0.8483920481049999,3.72065293452932
"COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2cccc(F)c2)CC1
",0.2941,0.623037754138,3.0950903154044505
"Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1
",3.61162,0.504384361603,2.550229053252746
"CC[C@](C)(C(=O)NC1CCCCC1)N(C)C(=O)CNC(=O)c1ccccc1
",2.4924,0.769906530285,2.7941964173727674
"Nc1ccc(N2C(=O)[C@H]3CCCN3C2=O)cc1
",1.1998,0.590155177723,2.5781667681445306
"COc1ccc([C@H]([NH3+])[C@]2(C)CCCO2)cc1C
",1.85572,0.876017909992,3.8664243256913484
"Cc1ccc(-n2nc(C(=O)[O-])c(C)c(C#N)c2=O)cc1Cl
",0.73792,0.828188945548,2.7850532358167843
"O=C(Nc1ccccc1C(=O)Nc1ccnn1Cc1ccccc1)c1ccco1
",4.029,0.504749894978,2.0599369577203213
"CCOC(=O)CSc1nnc2c3c(C)c(C)sc3ncn12
",2.61104,0.541502298499,2.5462472710188706
"COC[C@@H](C)N1CCN(C(=O)c2ccc(C)nc2C)CC1
",1.49114,0.851219580767,2.6216570361791143
"CCOCCCNC(=O)[C@H](C)N1CCCC2(C1)OCCO2
",0.7566,0.715202581251,3.529841300732425
"CCOc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1
",2.4654,0.628555904725,4.518846673887495
"CNC(=O)c1ccc(C[NH2+]CCCN2C[C@@H](C)O[C@H](C)C2)cc1
",0.6089,0.737376187499,3.767991687792775
"C[C@@H](Cc1ccc(C(F)(F)F)cc1)NCc1ccc([S@@](C)=O)cc1
",4.1636,0.81013345083,2.9326419538815784
"CCC[C@H](C)N1C[C@H](C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)CC1=O
",2.5166,0.596400891871,3.1885512267678084
"CSCC[C@H](C(=O)Nc1ccc(C(C)=O)cc1)N1C(=O)c2ccccc2C1=O
",3.2456,0.564558931591,2.589571562327583
"COc1cccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2CCN2CCOCC2)c1
",0.1141,0.736343753947,3.08440126428186
"CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
",0.9499,0.906899792316,1.8687456028195781
"CCC1(CC)CCN(C(=O)NC(=O)CCC(=O)[O-])C1
",0.2648,0.793650579817,3.1479801652439754
"Cc1ccc(S(=O)(=O)N(C)c2cc(C(F)(F)F)cc(Cl)n2)cc1
",3.88732,0.751042602892,2.339721361876734
"CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCCN12
",2.5278,0.722032402076,3.9722535739567615
"COc1ccc(C(=O)N2CCC[C@H](C(=O)[O-])C2)cc1
",0.2973,0.8034536719930001,2.589585105880742
"Cc1ccc(OCC(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)cc1
",2.83992,0.7353567527,2.381762828809361
"COc1ccc([C@H](CC(=O)N(C)[C@H]2CCC[C@H](C)C2)NC(C)=O)cc1
",3.2996,0.844743080157,3.136212561961848
"CCC[NH2+][C@H](C)c1ccc(N2CCNC(=O)C2)cc1
",0.6572,0.833448429042,3.6798597067515684
"COCCOCCSc1nc2c(cc1C#N)CCCC2
",2.58718,0.569460793163,2.5688699067972727
"CC[C@H](CSC)N(C)C(=O)c1ccc(C)nc1C
",2.91204,0.81434953785,3.0862886892189665
"Cc1nc(C[C@@H](O)[C@H]2CSCCO2)sc1C
",1.7953400000000002,0.904919205617,3.998974828037096
"CCOc1cccc(NCc2ccc(CC(C)C)cc2)c1
",4.8959,0.7467112103910001,1.686429005047554
"COc1ccc(CNc2ccc(C(N)=O)nn2)cc1Br
",1.9587,0.8752693613200001,2.2018613997870418
"O=C([O-])c1cc(S(=O)(=O)NNC(=O)[C@H]2C=C(c3ccccc3)N=N2)ccc1F
",0.3742,0.6857767325409999,3.6364490771204827
"Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2cccs2)c1
",4.15412,0.726982194407,2.006202010736072
"COC(=O)C1=C(C)C(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)=N[C@@H]1C
",0.9136,0.696815193472,3.2640756024039512
"Cc1cc(Cl)ccc1NC(=O)CSc1nnc(C(C)C)n1N
",2.80792,0.6417149890339999,2.2210687418021418
"CC(C)CC1(CNC(=O)[C@@H](NC(N)=O)C(C)C)CCCC1
",2.402,0.674078717463,3.0222027353075718
"Cc1cc(C)c(CNC(=O)[C@@H]2CCCCN2S(C)(=O)=O)c(=O)[nH]1
",0.42204,0.84665789841,2.86547609451354
"Cc1cc(C(=O)OC(C)C)c(NC(=O)c2ccncc2)s1
",3.2690200000000003,0.865624840389,2.167115503721293
"CCCCN(CC)C(=O)[C@@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1
",2.6465,0.8228967120110001,2.5486004609421555
"Cc1cc(NC(=O)CN2CCN(C(=O)c3cc(F)ccc3O)CC2)no1
",1.22422,0.858865106572,2.1662573082202474
"CCc1nc(C)c2c(C)c(C(=O)N(C)CC(=O)Nc3ccccc3Cl)sc2n1
",4.23464,0.647603952298,2.3820203318754505
"C[C@H]1C[C@@](CO)(Nc2ccc(Cl)c(Br)c2)CCO1
",3.4444,0.870738760778,3.5285676248345244
"COC(=O)C[C@H](C)S[C@H]1CCN(c2c(F)cccc2F)C1=O
",2.7549,0.775253884111,3.5049643252601355
"Cc1ccc(OCCNC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1
",3.16264,0.406758714686,2.0345149414854173
"C[C@@H]([NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1)[C@@H]1CCCO1
",0.792,0.799412384673,5.575421438034762
"COCCN(Cc1ccc(OC)cc1)C(=O)Nc1ccc(Cl)cc1
",4.0291,0.791945913045,1.7877395913203349
"CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H]([NH+]2CCCCC2)[C@@H]1O
",1.4348,0.784679675687,4.547268794687831
"COC(=O)CN(Cc1ccccc1Cl)C(=O)/C=C/c1cccnc1
",2.95,0.5913097058969999,2.2530070121348142
"CS(=O)(=O)CCNC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1
",1.9535,0.8866550375710001,2.2691910494944487
"CC[C@H](C#N)OC(=O)c1ccc(Cl)cc1I
",3.4035800000000003,0.608179460841,3.027636161652307
"Cc1cccc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)C[C@@H]2C)c1
",2.64022,0.713533973384,2.7206434183717647
"CCC(=O)Nc1ccc(C)c(NC(=O)c2cccc(F)c2Cl)c1
",4.3883199999999984,0.833884653373,1.89235515758922
"C[C@@H](ONC(=O)C1CCCC1)C(=O)N(C)c1ccccc1
",2.2759,0.8480206634299999,2.7739007982615687
"O=S(=O)(NC[C@H]1CCCS1)c1c[nH]c2nccc(Cl)c12
",2.3902,0.902103184228,3.6097540889828617
"C[C@@H]1SCCC[C@@H]1[NH2+]C[C@@H]1CCCC[C@@H]1O
",1.385,0.795302821798,4.9670771770042235
"CC[NH2+][C@H](c1ccc(F)c(Br)c1)c1ccccc1OC
",3.2695,0.874230005586,3.3891982619151912
"C[C@@H]1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C[C@H]1O
",3.2359,0.838066558888,3.0962456445836986
"COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccccc1)C3
",4.464,0.462250583569,2.9596160052909863
"Cc1c(F)cccc1NC(=O)C(=O)NCc1cc(C#N)ccc1F
",2.3998,0.848742732876,2.1670817550389696
"Cc1cc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)c(C)o1
",1.66644,0.91992245534,3.7692958992599617
"Cc1cc([N-]S(=O)(=O)c2cccs2)no1
",2.43862,0.829129894143,3.6961232286940255
"Cc1ccc(NC(=O)[C@@H]2[C@H](C)Nc3ncnn3[C@H]2c2cccs2)c(C)c1
",3.61474,0.7227565560570001,3.8281697269364736
"C[NH+]1CCC[C@@H](C(=O)N2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)C1
",1.2644,0.8470406174959999,4.447011710407785
"O=C(Nc1ccc(Br)c2ccccc12)[C@@H]1C[C@H]1[N+](=O)[O-]
",3.2060000000000004,0.681065074387,3.019251543684596
"CCCC[C@H]([NH2+]C(C)C)[C@@H]1CCO[C@]2(CCOC2)C1
",2.1027,0.805249701021,5.165122258846695
"Cc1ccc(N2CCN(C(=O)[C@H](O)c3ccc4ccccc4c3)CC2=O)cc1
",3.05702,0.7576073408130001,2.6181411925050995
"CN1C(=O)N(C[C@H](O)COCc2ccccc2F)C(=O)C12CCCCC2
",2.3001,0.787935620408,3.3978002256121784
"COc1ccc(F)cc1[C@@H](C)NC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C
",3.78194,0.845544723484,3.2536108421524244
"C[C@@H](C(=O)N1CCCC1)N1CCN([C@@H]2CCN(CC(F)(F)F)C2=O)CC1
",0.7781,0.7396531259810001,3.2861800729216557
"O=C(CNC(=O)C1CCCC1)Nc1nc(C[NH+]2CCCCCC2)cs1
",1.3469,0.720023207073,3.33123521931679
"N#C[C@H]1CN(C(=O)C2(c3ccc(F)cc3F)CCCC2)CCO1
",2.52758,0.839924599959,3.3174009504020683
"C[C@H]1CCC[C@H](NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C1
",1.8384,0.925527243316,3.0714341836472485
"Cn1cc(N2CCC[C@H](NC(=O)NCc3ccccc3OCCO)C2)cn1
",1.2594,0.687597434509,2.8389426422248345
"CCS[C@H]1CCCCN(CC[NH+]2CCCCC2)C1
",1.6628,0.820000961691,4.473146943935947
"CC1CCC(NC(=O)C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1
",2.9023,0.816810409192,2.3079476433098147
"Cc1cc(C[NH+]2CCC(OCCCO)CC2)ccc1Br
",1.70382,0.7774830485750001,3.697426726565526
"C[C@@H]1OCC[C@H]1C(=O)Nc1cc(S(N)(=O)=O)ccc1Cl
",1.3509,0.888036077624,3.105855481413533
"NC(=O)c1csc(C[NH2+][C@@H](CO)c2ccccc2)c1
",0.644,0.7374796516150001,3.766849450341312
"CCc1ccc(CC)c(NC(=O)N[C@](C)(CC)CO)c1
",3.0939,0.7392120530149999,2.798872712464643
"CC(=O)/C(=C\N=[S@](C)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
",4.3544,0.630462057859,3.1350956373060974
"C[C@@H](CNC(=O)c1cccc(SCC#N)c1)c1ccc(F)cc1F
",4.1139800000000015,0.770598294323,2.827957688916266
"COc1ccc(C(=O)Nc2cccc(C[NH+]3CCC[C@H]3c3nncn3C)c2)cc1
",1.996,0.676477684695,3.8633833621220766
"C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nc2ccccc2c1=O
",4.95392,0.201628487216,3.010888268514475
"O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCc1ccccc1Cl)c1ccc2c(c1)OCO2
",4.1237,0.580634017775,2.8786652360602165
"Cc1nn(-c2ccccc2)cc1C[NH+]1CCC[C@H](OCc2ccccn2)C1
",2.33982,0.7319512737289999,3.9930767376037073
"CCC1C[NH+]([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1
",-0.2464,0.815292320836,4.060620514662444
"CCC(CC)(C(=O)CCc1ccccc1)[NH+](C)C
",1.8916,0.786511067455,3.2120044369809264
"COC(=O)C1CCC(C(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1
",3.9148,0.606206193693,2.7349098084870267
"CC1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1
",4.7029,0.75203555793,1.813758928484333
"CNC(=O)Cc1ccc(NC(=O)N(C)Cc2ccccc2C)cc1
",2.94742,0.8794855993899999,1.9049294744837049
"CC(C)(C)OC(=O)N1C[C@@H](COCc2ccccc2)O[C@@H](C(=O)[O-])C1
",0.9576,0.797264191175,3.3660572544172456
"C[C@@H](Nc1nc2ccccn2n1)c1ccccc1F
",3.0415,0.7739865617049999,2.7426132731851336
"Cc1noc(CNc2ccc(C(=O)N3CCCC3)cc2)n1
",2.22612,0.935232086848,2.0198872522102285
"CC[C@@](C)(C#N)[C@@H](O)c1ccccc1F
",2.79898,0.822584171032,3.423569856108064
"Cc1ccc([C@H]([NH2+]Cc2nc(-c3ccco3)no2)c2ccccc2)cc1
",3.49102,0.567237141763,3.375184708235168
"COCCn1ccc2ccc(NC(=O)c3cccc(F)c3)cc21
",3.6791,0.7595254007860001,1.978144668078729
"CCN1c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2C(=O)C[C@H]1C
",4.8636,0.659639562377,2.7526461925050985
"O=C(/C=C\C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
",3.7039,0.272810409255,2.54322350491748
"Cc1ccccc1[C@@H]1CCCN1C(=O)c1cnn2ccn(C)c12
",2.95852,0.723333831136,3.0058729138232634
"Cc1ccc(F)c(C(=O)NC2(C#N)CCSCC2)c1
",2.6533,0.90123329623,2.63477869679012
"CCOc1cc(C)ccc1NC(=O)C(=O)NCc1cccc(Cl)c1
",3.30202,0.8019299212540001,1.8770677064010397
"COc1ccc(C)cc1-c1csc(NC(=O)c2ccc(Cn3ccccc3=O)o2)n1
",4.18242,0.484890261595,2.3815459468705704
"CCOC(=O)C(C)(C)NCc1ncn(-c2ccccc2)n1
",1.6986,0.825851501734,2.5450292788415574
"CCOc1ccccc1NC(=O)N[C@@H](CC)c1cccs1
",4.4196,0.794151715551,2.419079768274605
"Cc1nccn1-c1ccc([C@@H](C)NC(=O)NCC[S@](=O)C(C)(C)C)cc1
",3.08812,0.803328406411,3.3668537186421315
"COc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1
",-1.2781,0.729805000806,4.312974828037095
"CCOC(=O)C1=C(C)N=N[C@@H]1Nc1ccc(OCC)cc1
",3.1262,0.805805017596,2.9924822845718677
"C[C@@H](NC(=O)c1cccnc1Cl)c1cccc2ccccc12
",4.3792,0.6985459424670001,2.294652801732488
"CC(C)CCN1c2nc(Cl)ncc2N(C)C(=O)[C@H]1C
",2.3474,0.799536721729,3.2741737339008896
"COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)CSC2=O)cc1
",3.0683,0.749353826894,2.8109987616713514
"CCOc1ccc(/C=C2/SC(=O)N(CNc3ccc(Cl)cc3)C2=O)cc1
",4.8446,0.685712989449,2.1534149364491064
"COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2C)c(OC)c1
",3.11156,0.596889428787,2.185287066750877
"Cc1cc(C(=O)N[C@H](CO)c2ccco2)cc(S(N)(=O)=O)c1C
",1.00724,0.761131901367,2.86078403496019
"CCc1ccccc1OCC(=O)NNC(=O)NC1CC[NH+](C2CC2)CC1
",0.1679,0.5591306688100001,3.35347605911023
"COCCn1c(C(=O)N[C@H](C)c2ccc(C#N)cc2)cc2ccccc21
",3.65038,0.7203975106430001,2.6018323524828126
"C[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1)c1cnn(-c2ccccc2)c1
",3.0087,0.654612393245,2.4546856155820223
"Cc1cc(NC(=O)C(=O)N(C)Cc2ccncc2)c2ncccc2c1
",2.53532,0.7457269491419999,2.346345927400911
"O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C1\C(=O)Nc2ccc(Br)cc21
",1.1777,0.601389404964,3.1197062686222337
"O=C(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccccc2)CC1
",1.7594,0.709134537154,2.038063254924681
"C[C@H](NC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)c1cccc(Cl)c1
",2.4338,0.894287143554,2.862727686373532
"O=C(NCCC1=CCCCC1)c1cc2c(Cl)ccc3c2n1CCO3
",4.3074,0.805123675232,2.731770825968041
"Cc1cc(C)cc(OCC(=O)Oc2ccc(F)cc2)c1
",3.42694,0.6196589590339999,1.7810322789079205
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccccc1SC1CCCC1
",5.43024,0.7159589433140001,3.132049742816552
"O=C(COc1ccc(Cl)cc1Cl)NCC[C@@H]1CCCOC1
",3.3051,0.85421770603,2.522233614428453
"CN(C)C(=O)Sc1cccc(CN2C(=O)c3ccc(F)cc3C2=O)c1
",3.3956,0.610985112523,2.3267034100896873
"CCc1nn(C)cc1CNc1cc(C(F)(F)F)nc(-c2cccnc2)n1
",3.4654,0.736492605986,2.7442526717608158
"Cc1ncccc1NCc1csc(-c2ccc(F)cc2)n1
",4.26472,0.749928468071,2.120412598994591
"CCN1C(N)=[NH+]C[C@@H]1c1ccc(C)s1
",-0.17157999999999998,0.734459515183,4.3710132424103145
"CCOc1ccccc1N1C(=O)[C@H]([C@H]2NCCc3c2[nH]c2ccc(OC)cc32)C(O)=N[C@@H]1O
",2.6574,0.47279417347,3.9670272199700607
"COCCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nc2ccccc21
",4.3753199999999985,0.5834506011689999,1.9913662878004599
"COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]32)cc1OC
",3.1576,0.317219508865,3.560783023735418
"CCc1ccc(CNC(=O)c2cc(-c3ccc(NC(C)=O)cc3)nc3ccccc23)cc1
",5.3526,0.424365475799,1.9376458561083112
"O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccccn1)CC2
",3.0443,0.446849942322,2.489023995574989
"C=CCN1CCN(C(=O)[C@@H](C)Oc2ccccc2C(C)C)CC1
",2.9075,0.750261239804,2.577088276585499
"C[NH+](C)CCNC(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O
",-0.5607,0.7446287925630001,3.5553246754364096
"Cc1ccccc1[C@@H](C)[NH2+][C@@H](C)C1CC[NH+](C)CC1
",0.93262,0.8175298809620001,5.0731262686370835
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccnc2)n2nc(-c3ccccc3)nc2N1
",4.2677,0.505402270067,2.9609707643780534
"CC[C@@]1(C2CCN(C(=O)[C@H]3N=NC4=C3CCCC4)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
",3.517,0.6164499660180001,3.9764915686609412
"CCc1ccccc1N1C[C@H](C(=O)Nc2nnc(C(C)C)s2)CC1=O
",3.2155,0.8767612228749999,2.7503000213817157
"Cc1ccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)cc1C
",2.80474,0.8642479446100001,2.8895932375467415
"CC(C)(C)OC(=O)N1CCCC[C@H]1CS(=O)(=O)c1cc(C#N)ccn1
",2.51658,0.814544990736,3.1908577007611605
"C[C@@H]1C[C@]1(O)CC[C@@H]1CCCO1
",1.7165,0.703903425132,3.700067982966834
"COC[C@H](NC(=O)c1cc(C)ccc1C)C(N)=O
",0.53354,0.815352658662,2.4296954199881977
"Cc1c(N)cccc1SCC(=O)OC(C)(C)C
",3.0110200000000003,0.505487647463,2.2397004279944035
"CCC(CC)[C@H]([NH3+])CCC(C)C
",2.4693,0.636826071523,3.8090843345604455
"C[C@@H]1CCCCN1C(=O)NCC[NH+](C)Cc1ccccc1
",1.2853,0.8518120471439999,3.7602107423517017
"C[NH+](C)[C@@H](CNC(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1
",2.4601,0.793654853002,3.3085316826616116
"O=S(=O)(Cc1nc(-c2cccs2)no1)C[C@H](O)c1cccc(F)c1
",2.5856,0.716952714505,2.983809856809829
"CC[C@@H]1CC(=O)N(Cc2ccc(/C=C/C(=O)[O-])cc2)C1
",1.2082,0.766091108312,3.107797437739368
"C[C@H]1C[C@@H](NC(=O)/C=C/C2CC2)CN1c1ccccc1
",2.7362,0.8488990575800001,3.179095022574128
"Cn1[nH+]ccc1NCc1ccncc1
",0.8463,0.7896585889650001,3.507112855860994
"Cc1cc(C(=O)N[C@H](C)C2CCCCC2)sc1C#CCN
",3.0653200000000003,0.833333105148,3.2807920629291027
"Cc1ccccc1OCCN(C)S(=O)(=O)c1ncn(C)c1Cl
",2.08142,0.808613816091,2.390838741802142
"COC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
",2.0057,0.8071724485959999,2.1097536617464385
"O=C(CCc1cccs1)N1CC[C@]2(CCCN(CCO)C2=O)C1
",1.5141,0.895091760697,3.4634480127146485
"CCn1cc(C(=O)N2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1
",1.61982,0.709311834564,2.38811659965077
"CCn1nc(C)c(C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1Cl
",2.48422,0.925679308396,3.0238288819023835
"CCC[C@@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
",3.9653,0.5974714144659999,2.634336924865272
"CC(C)c1ncc(CN2CCS[C@@H](C)[C@H]2C)s1
",3.5923,0.813971449893,3.8052361096520695
"CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)c(=O)c2ccc(C)nc21
",4.04804,0.69546884144,2.2357562528990496
"CC(C)Cn1ncnc1CC1(c2ccc(Br)cc2)C[NH2+]C1
",1.7541,0.8999777700589999,3.381057701266589
"Cn1cc(COC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)cn1
",1.871,0.404847201142,2.3542223967501994
"C[C@@H](C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)S(C)(=O)=O
",0.5432,0.8193634869259999,2.528641603198404
"Nc1nnc(SCc2cnc(-c3ccccc3)s2)s1
",3.5361,0.729410450783,2.420391251216824
"CCc1c(C(=O)NNC(=O)Cc2ccncc2)[nH]c(C)c1C(C)=O
",1.48682,0.576693264205,2.4189600767172905
"C[NH2+][C@H](c1ccc(C)s1)[C@H]1CN(C)CCO1
",0.62142,0.856004184829,4.430430212652481
"COc1c(C[NH+]2CC[C@@]3(O)CCCC[C@@H]3C2)c(C)nn1C
",0.44702,0.868626049322,4.829713647538162
"CCc1cc(OCc2cccc(C)n2)c(C(=O)[O-])s1
",1.95642,0.841795068437,2.8016117882269835
"CC(=O)N[C@@H]1[C@@H](n2nc(-c3ccccc3)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O
",1.18649,0.430835205114,3.767828089080981
"CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
",2.5528,0.891149201312,1.9430310494944472
"CCNC(=O)CSc1nc2cc(Cl)ccc2[nH]1
",2.4445,0.838232964021,2.1085935049174798
"CC(C)(C)C(=O)NC/C([O-])=N/S(=O)(=O)c1ccccc1
",0.2964,0.652700767823,2.7729155051156766
"C[C@@H]1CC[C@@H]([NH+](CC(=O)N(C)C)CC(F)(F)F)C1
",0.7104,0.8108748689049999,4.8985380981088635
"COc1ccccc1-c1c2c(=O)n(C3CCCCCC3)ccc2nc2ncnn12
",4.0101,0.477474959286,2.626234876272358
"Cn1cc([C@H](CNC(=O)CN2C(=O)CCC2=O)[NH+](C)C)c2ccccc21
",-0.3709,0.7182342876260001,3.6173710219214823
"Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccc3c(c1)OCO3)C[C@@H](C)O2
",2.9342200000000003,0.833413203065,2.8253070100494817
"CC(C)c1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)cc1
",3.9367,0.789720126652,3.1071265452430152
"C/C=C/C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",1.3832,0.630392254563,2.610809300387517
"Cc1cccc(CCN2CC(=O)CC2=O)c1
",1.33892,0.7242844915019999,2.2518623215021787
"Cc1cc(F)c(N)cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl
",3.90292,0.837987499517,3.3400713676849163
"O=C(NCCc1ccc(O)cc1)c1ccc(-c2cc3ccccc3s2)nc1N1CCOCC1
",4.478,0.425491973088,2.4243909264449077
"COc1cccc(CN2CCC[NH+](CC(=O)Nc3ccc(F)cc3)S2(=O)=O)c1
",0.8084,0.753444020607,3.5463117840338234
"COC(=O)c1ccc2c(=O)n(C[C@@H](O)c3ccccc3Cl)c(C)nc2c1
",2.87852,0.706448293387,2.6417094834599433
"COc1ccc(N2CCN(C(=O)CNC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)cc1
",1.6522,0.7240332140629999,2.5852058184451394
"COc1c(CNc2ccccc2CN2C[C@@H](C)O[C@H](C)C2)c(C)nn1C
",2.9584200000000003,0.852210281496,3.1969166640702333
"COC(=O)c1cc(N2CCC[C@@H](C(N)=O)C2)cc(C)c1N
",1.06552,0.649393875704,2.7078948694891793
"COc1cc2c(c(C[NH+]3CCN([C@H](C)C(=O)N4CCCC4)CC3)c1)O[C@H](C)C2
",0.73,0.821811770159,4.202547935812966
"Cc1ccccc1N1C[C@H](C)N(Cc2nc(-c3cccs3)oc2C)CC1=O
",4.25724,0.650145766099,2.9871027590311066
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1cc2occc2[nH]1
",2.6416,0.556301120224,2.3778925879559867
"C[C@H]1CC(C(=O)NCc2ccc(OCc3ccccn3)cc2)C[C@H](C)O1
",3.4804,0.8437292217360001,2.91423922676781
"COC(=O)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)ccc1Cl
",2.8331,0.495186127016,2.0262748129868733
"O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nnc(SCc2ccccc2F)s1
",2.7726,0.408421398883,2.8998944057862754
"CC[C@H](C)NC(=O)c1cccc(CNC(=O)c2cncc(Br)c2)c1
",3.3024,0.781430754371,2.4285023502251057
"Cc1ccccc1COc1c(N)cc(Cl)cc1Br
",4.57212,0.801478822963,2.00982004137653
"S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
",3.8546,0.82404901436,1.72555171327234
"O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21
",4.4757,0.524009627299,2.9506841972891364
"CCC(=O)N1CCC[NH+]([C@@H](C)C(=O)Nc2c(C)cccc2C)CC1
",1.15764,0.880210310748,3.9717265692661954
"Cc1cc2c(N3CCN(c4cccc(F)c4C#N)CC3)ncnc2s1
",3.3371,0.694265406455,2.4686627746381813
"COc1ccc(-c2cnc(SCC(=O)Nc3ccc(F)c(F)c3)n2C)cc1
",4.1047,0.620780745508,2.107632844429114
"COCCCNC(=O)CN1CCN(c2ccc(Cl)cc2)C1=O
",1.7347,0.782613170846,2.08164221574755
"O=C(NCC#CCOc1ccccc1Cl)Nc1ccc2c(c1)OCO2
",3.2726,0.809238453997,2.337384850507517
"CN(C)S(=O)(=O)c1cc(C(=O)NCC(C)(C)[NH+]2CCc3ccccc3C2)ccc1Cl
",1.7399,0.709184150398,3.659524570824528
"N#CCCNC(=O)COc1ccc(C(=O)[O-])nc1
",-1.14622,0.66959874707,2.715796656761146
"O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCOCC1
",3.083,0.5340585755789999,2.44425022219305
"COc1ccc2nc(C(=O)O[C@@H](c3ccccn3)C(C)C)ccc2c1
",4.1925,0.628015867812,2.779869583369024
"CC(C)CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(C#N)cc1
",1.34338,0.8307083436120001,3.788532404490457
"COCCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc3cccnc23)c1
",3.0051,0.624776433579,2.9206464413585014
"COc1cc([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@@H]2C)OCO4)cc(OC)c1OC
",2.9964,0.7605317547730001,4.4703748157646634
"Cc1nc(C)c(CNC(=O)c2c(O)cc(Cl)cc2Cl)s1
",3.70234,0.8762661829620001,2.482651692827336
"O=C(Cc1cccc(C(F)(F)F)c1)N(CC1CC1)CC1CC1
",3.8965,0.754547992188,2.1901225879559885
"CCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
",2.5734,0.8911998695119999,1.9384616370433816
"O=C1C[C@H](c2ccc3c(c2)OCO3)c2c([O-])nc(SCc3ccc(Cl)cc3)nc2N1
",3.6987,0.474154723032,3.3738582707663016
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](Sc2ncc(C)cn2)C1
",-0.10828,0.790319479753,4.818148796431848
"CC(C)Cn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccco1
",3.7907,0.696206393421,3.1806863163357746
"Cc1ccc(S(=O)(=O)NCCc2cc(N(C)C)nc(-c3ccccn3)n2)cc1
",2.4340200000000003,0.65865908268,2.3778774570287773
"CC(C)c1cnc(NC(=O)Cc2ccc(F)c(F)c2)s1
",3.7259,0.907293093422,2.1968934177690613
"O=C(C=C1CCSCC1)NCc1ccc(OCc2ccccn2)cc1
",3.7302,0.7803501344850001,2.56365248357789
"CC[C@H]([NH2+][C@H](CC)c1cccs1)c1c(C)noc1C
",3.51874,0.858643138539,4.3575439754585625
"COc1ccc(CS(=O)(=O)Cc2nnc(C)n2C2CC2)cc1F
",2.18412,0.808845911208,2.5323243883584485
"O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1
",2.6986,0.851919926749,2.0113710155773834
"O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccccc1OC(F)F
",4.0337,0.599475918131,2.3189045679066336
"CC[C@H](C)c1ccc(NC(=O)Cn2c(C)cc(C)c(C(N)=O)c2=O)cc1
",2.71624,0.8300326270020001,2.611902890053349
"CC(=O)NC1CCN(C(=O)c2cccc(-c3noc(C4CC4)n3)c2)CC1
",2.3547,0.911272713528,2.214860050794224
"COC(=O)c1ccc(CN2CCO[C@H](C)C2)cc1F
",1.833,0.7885357580869999,2.4718300986238475
"O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1
",3.9982,0.7389342380439999,2.8971619742745034
"COc1cc(NC(=O)c2cccnc2Cl)ccc1-c1cc2ccccc2oc1=O
",4.7693,0.372537725746,2.1757924470077867
"Cc1[nH+]ccn1CCC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N2
",1.66562,0.90042959406,4.362261689475553
"COCCN(Cc1cccs1)C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.9097,0.799894126148,4.046650168008152
"CCc1ccc(CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1
",3.79,0.7419557877349999,1.8364657416711483
"Cc1cc(N2CCSCC2)ccc1NC(=O)NCC(C)(C)c1ccncc1
",4.04252,0.787125096955,2.50105763016969
"NC(=O)c1ccc(NCc2cnn(-c3ccc(Cl)cc3)c2)nn1
",2.0267,0.7498767951540001,2.346311800945861
"CC[NH2+][C@@]1(CO)CCC[C@@H]([NH+]2CCCCC2)C1
",-0.6878,0.6264642597860001,5.950727408626652
"Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(OC(=S)N(C)C)c1[N+](=O)[O-]
",3.33422,0.463495622662,2.956868154936698
"C=CCNC(=O)[C@H](C)S(=O)(=O)Cc1nc(-c2ccco2)no1
",0.9351,0.7640505751209999,3.175965898471816
"Cc1ccsc1CN(C)C(=O)c1ccc([S@@](=O)C(C)C)cc1
",3.84472,0.8060158080259999,2.972774120413808
"O=C(Nc1cccc(Cn2cccn2)c1)c1cnns1
",2.0352,0.799589340084,2.3633290939572795
"O=C1C[C@@H](/C([O-])=N/c2ncn[nH]2)CN1c1ccc2c(c1)OCCO2
",0.0193,0.644847661758,3.5356112595247615
"COc1cccc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1
",2.6813,0.854825625254,2.297307266970116
"C[C@H](c1ccc(Cl)cc1)N(C(=O)C[C@@H](O)c1ccccc1)C1CC1
",4.5157,0.800910878296,2.876495987907255
"CC(C)OCCN1CCc2ccc(Cl)cc2C1
",3.1231,0.806903617016,2.113586774148249
"CNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12
",3.27,0.792364728468,1.758279401142799
"COCC[NH+]1CCC[C@H](NC(=O)C(=O)Nc2cc(C)ccc2F)C1
",-0.11748,0.676278430144,4.066484047608747
"C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
",5.143,0.5170233830100001,2.2209472636131693
"Cc1cc(F)c([C@@H](Cl)[C@H]2CCCCO2)cc1F
",4.12222,0.699391814139,3.277441346967944
"[NH3+]CCc1noc([C@H]2CCCO2)n1
",-0.2945,0.724122782796,3.9402638735597635
"C[C@H](Cc1ccccn1)NC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",1.9401,0.821656364295,4.164077411943469
"[NH3+][C@H](Cc1ccc(O)cc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
",3.0495,0.3633085235670001,3.151311528195049
"Cc1cc(NC2CC[NH+]([C@H]3CCOC3)CC2)c(Cl)cc1[N+](=O)[O-]
",1.80472,0.652139060882,4.234544619041121
"CCc1nc2ccccc2n1C1CCN(c2ccnc(Cl)c2)CC1
",4.4886,0.630035550533,2.321080056737271
"O=C(Cc1ccccc1)OCCN1CCN(C(=O)c2ccccc2O)CC1
",1.9359,0.793905163416,1.927249038761099
"O=S(=O)(/N=C(\c1ccccc1)N1CCc2ccccc2C1)c1ccc(F)cc1
",4.0195,0.480220624892,2.247581903637021
"CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1
",4.2445,0.34357760477300003,2.5003418073591064
"COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](C(N)=O)C2)cc1
",1.2103,0.6757392788400001,2.4926224112008843
"Cc1nc2ccccc2n1C[C@H]1CN(C(C)C)CCO1
",2.45392,0.859896627148,2.6936463966751685
"O=C(COc1ccc2c(c1)CCC2)NNC(=O)c1ccccc1F
",2.1544,0.848226337934,1.9474742755619268
"[NH3+][C@@H](c1c(F)cccc1F)[C@@H]1CCOC2(CCOCC2)C1
",2.2236,0.912181127209,4.4474530440402935
"C/C(=C\c1ccco1)C[NH+]1CC[C@@H](CNC(=O)NC(C)C)C1
",1.2953,0.7501748640899999,4.452367675136067
"COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3C)ccc1OCC(N)=O
",1.07532,0.8547154876209999,3.089041932514061
"O=C(Nc1cnc(-c2ccccc2)s1)N1CCC(C2CCOCC2)CC1
",4.4806,0.8277327982610001,2.5226372816714537
"Cc1cccc(C)c1NC(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1
",4.03724,0.551795081822,2.361244073192246
"C[NH+]=c1c(NS(=O)(=O)c2ccc(C(C)C)cc2)c(O)oc2ccccc12
",1.6737,0.6538451502629999,2.9315160279252006
"COc1cc(Br)c(CCC(=O)Nc2cc(C)cc(C)c2)cc1OC
",4.65444,0.743904503138,1.989475461332676
"CN(C[C@H]1CC[NH+](C)C1)C(=O)CCl
",-0.7818,0.6287334397300001,5.074866102697589
"COCc1cc(N2CC[C@@H]([NH3+])[C@@H](OC)C2)ncn1
",-0.5414,0.8111659034980001,3.9871109189521703
"C[S@@](=O)c1ccc(C[NH2+]CCC2CCCC2)cc1
",2.0677,0.789267670438,3.8367832898106817
"COC[C@H](O)C[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)C1CC1
",2.0152,0.813385249311,4.066568609822747
"Cn1nccc1CNc1ncc(C(N)=O)cc1Cl
",1.1795,0.879951016107,2.450260656761145
"COCCN1CCN(Cc2noc(Cc3ccccc3)n2)CC1=O
",0.951,0.76365887364,2.3256077490449627
"N#Cc1ccc(COc2c(N)cc(Cl)cc2Br)c(F)c1
",4.2744800000000005,0.8021409616670001,2.326470760426403
"CC(=O)N/N=C\c1ccc(OCCOc2ccccc2C)cc1
",2.92282,0.481419697804,1.9291523603864211
"CCSc1cccc(C(=O)Nc2cccc3c2C(=O)N(C)C3=O)c1
",3.2767,0.6735795884460001,2.1947439406145883
"C[NH2+]C[C@H](C)C(=O)N1CCC[C@H](CO)C1
",-0.9534,0.666346978276,4.049300259485175
"COCC(=O)N1CCN([C@H](C)C(=O)N(CCC#N)c2ccccc2)CC1
",1.11238,0.7392814606020001,2.7483057953672123
"COC(=O)Nc1nc(CC(=O)Nc2ccc3c(c2)OCCO3)cs1
",2.2738,0.880243845127,2.2112073859298182
"CN(C)C(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3cccc4cccnc34)CC2)cc1
",1.2758,0.622870366742,3.0700369932320566
"CN(Cc1ccc(Cl)s1)S(=O)(=O)c1cccc2cnccc12
",3.7704,0.696511234453,2.33505363013961
"CCCc1nn(C)c(N(C)C[C@H]2CCC[NH+]2CC)c1N
",0.4582,0.812322514942,4.8268487215067735
"Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cccc3cccnc23)cc1C
",2.7189400000000004,0.610098808899,3.122361249925113
"O=C([O-])C[C@@H]1CN(C(=O)NCc2cccs2)CCO1
",-0.2015,0.856609570641,3.2321315016233636
"CN(CCc1ccccn1)[C@@H]1CCC[C@H]([NH3+])C1
",1.109,0.858947372285,3.6993540962247673
"COc1ccc(CNC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
",2.84182,0.674884726479,1.7875727897214375
"C[C@H](Cc1ccsc1)N(C)C(=O)CCN1C(=O)CCC1=O
",1.6766,0.757435032992,2.9957061077971514
"O=C(/C=C\Sc1nc2ccccc2o1)c1ccc(Cl)cc1
",4.9699,0.370791957564,2.3357815775570128
"Cc1ccnc2c1[nH]c(=S)n2[C@H]1C[C@H]1c1ccccc1
",4.13091,0.6891402197,3.3206094159847117
"O=C(Nc1ccc2c(c1)COC2)C(c1ccccc1)c1ccccc1
",4.4874,0.7325168317049999,2.045317972143378
"COc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)cc1Cl
",4.0776,0.622606659739,2.1808724157890857
"CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)N(C)CCC(C)(C)O)CO2
",1.5951,0.822343873717,3.212054032757381
"COc1cc(-c2nc(C(=O)NC3CC3)cs2)ccc1OCc1cc(F)cc(F)c1
",4.5681,0.586092023988,2.2459531016337966
"Cc1csc(CC(=O)N2CCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)n1
",3.30482,0.638130162885,2.498378617581261
"CCCOC[C@]1(O)C[C@@H](C)CC[C@@H]1C(C)C
",3.2363,0.720452569244,3.6808168712120937
"O=C([C@@H]1CCOC1)N1CCO[C@H](c2ccc(Br)cc2)C1
",2.3855,0.830301800108,3.0157648536504933
"COc1cc(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3C)CC2)cc2c1OCO2
",1.786,0.653678340168,4.087986825240269
"COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2ccn(C)c2c1
",3.3976,0.7510828587739999,1.9980147526601575
"Cc1nnc([C@@H](C)Nc2ccc(Br)c(C)c2)o1
",3.62204,0.915328280136,2.824327754232911
"CCc1cccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)c1
",3.98082,0.721440568408,2.4512830813403763
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)C(=O)Nc1cccc(F)c1
",2.0012,0.793710972546,2.9960318789977856
"OCC(CO)(Cc1ccc(F)cc1)c1cccc(Br)c1
",3.0533,0.86896478745,2.399661125061769
"O=C1CSC2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N1
",2.9133,0.837513046758,3.4893088997328494
"CC[C@@H]([NH2+][C@H]1CCSc2c(Cl)cccc21)c1c(C)noc1C
",4.19644,0.87305107705,4.439524250818449
"CC1(C)CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)CC[S@]1=O
",2.813,0.832707350343,3.8793542715547074
"Cc1ccc(-c2noc(C[S@](=O)Cc3ccccc3C)n2)cc1F
",3.94144,0.6794757059729999,2.8434444721944447
"CN(Cc1ccc(O)cc1)C(=O)c1c(F)ccc(N)c1F
",2.5248,0.8529501504170001,2.2398897742783253
"COc1ccc(-c2c[nH+]cc([O-])c2)cc1C
",1.55832,0.7697540217509999,3.661665398425255
"Nc1ccc(Cl)c(Oc2ccncc2Cl)c1
",3.7629,0.806336205996,2.160271552271409
"O=C(CCNC(=O)c1ccccc1Cl)NCc1ccccc1
",2.7763,0.855641378323,1.5420881923515903
"COc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(C)o2)cc1C
",1.91694,0.851860701385,2.690044889644577
"C[C@@]1(CO)CCC[NH+](Cc2ccsc2)C1
",0.9254,0.798843474472,4.986285983120587
"CC[C@@H](CSC)N(C)C(=O)c1nc2ncc(Br)cn2n1
",2.1004,0.822518597491,3.636267817359746
"CC[C@](C)([NH2+]CCO[C@@H]1CCCC[C@@H]1C)c1nccs1
",2.927,0.7790426413420001,4.539280641683597
"CCCCS(=O)(=O)N1CCN(c2ncccn2)CC1
",0.7285,0.8108190461679999,2.1637002255757984
"O=C(CSc1ccc(F)cc1)N1CCCCC1
",2.9303,0.765084351408,1.7429535520132404
"CC[NH+]1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)CC1
",-0.2575,0.7479448298739999,3.249033136629132
"CCc1ccc([C@@H](CNC(=O)C2=Cc3ccccc3OC2)[NH+](C)C)cc1
",2.0268,0.8403138296379999,3.5262521030025624
"CCOCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1
",-0.9172,0.702189985945,4.140415930910401
"Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)c(C)s4)sc3C)CC2)c1C
",4.9246,0.529442944554,2.5454519752775795
"CCc1ncc(C(=O)NCCc2ccco2)c(C)n1
",1.91292,0.8955887277079999,2.271605353780929
"Cc1ccc(S(=O)(=O)Cc2nc([O-])c3sc(-c4ccccc4)cc3n2)cc1
",3.71422,0.511114313773,2.690983704095764
"O=C([O-])CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2
",-0.4532,0.672070165694,3.8959240149316434
"C[C@@H](C(=O)[O-])[NH+]1CCN2CCCC[C@@H]2C1
",-2.1222,0.604190147903,5.155541458444832
"CN(C)c1cc(C2CC[NH+](Cc3cccc(F)c3)CC2)nc(-c2cccnc2)n1
",2.7062,0.722021754724,3.4928473391036423
"O=C(CC(F)(F)F)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
",1.6133,0.8277235555679999,2.752523016126368
"CCN(CC)C(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])c(C(=O)OC)c1
",2.2186,0.445231061025,2.816671501666136
"C/[NH+]=C(/NCCc1cn2cccc(C)c2[nH+]1)N[C@@H]1CC[C@@H](SC)C1
",0.13402,0.54643511291,5.1933110630332955
"Cc1cccc(NNC(=O)CCCc2cccs2)c1
",3.52252,0.773017237714,2.0488064260420007
"CCn1nc(C)c(NC(=O)N[C@H](C)[C@@H](O)c2ccc(F)cc2)c1C
",2.90254,0.779940283846,3.0029855472113263
"CC[NH+](CC)[C@](C)(CC)[C@H]([NH3+])C=C(C)C
",0.6565,0.619897238353,5.583907082828713
"CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2cnc(-c3ccccc3)nc2)ccc1Cl
",5.2645,0.3657871384350001,2.2437758584817
"Cc1ccc(F)cc1C(=O)Nc1cccc(SC(=O)N(C)C)c1
",4.16012,0.8254545477259999,2.125926586160647
"Cc1ccc2ncc(CN3CCN(Cc4ccc(Cl)nc4)CC3)n2c1
",3.0089200000000003,0.666941065399,2.4430480749543038
"Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1cccc(-c2nnco2)c1
",4.41402,0.728148933162,2.720003613014597
"C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1ccc(Br)cc1
",2.1708,0.832639271477,2.9553886315966835
"O=C(Nc1ccc(F)cc1F)c1ccccc1NS(=O)(=O)c1ccccc1
",4.0179,0.668539160586,1.7840773788420703
"Cc1cccc(NC(=O)CSc2ncc3ccccn23)c1
",3.37352,0.7365706120100001,2.1048186519580216
"C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc2ccccc2c1
",3.5925,0.441856461562,2.666927459277808
"COc1cccc(/C=C/C(=O)c2cccnc2)c1OC
",2.9949,0.611819104032,2.0150704512618827
"CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NC4CCCCCC4)cnc23)cc1OCC
",5.26314,0.478898726091,2.452197019211539
"CC(C)(F)C(=O)OCCNc1ncccn1
",1.1798,0.6116207145220001,2.4840575662574236
"C[C@@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ncc(Cl)cc1Cl
",4.5201,0.6898762960060001,2.688733563842733
"COc1ccc([C@H](C)NC(=O)Cc2ccc(C)cc2)cc1
",3.42352,0.894020757775,1.9873195727074613
"Cc1ncsc1C[NH2+]C[C@H]1CC[C@H](C[NH3+])O1
",-0.69558,0.749872001103,5.280321048772881
"CSc1nc2n(n1)[C@H](c1cccnc1)C(C(=O)Nc1ccc(F)cc1)=C(C)N2
",3.4617,0.6431237322510001,3.1840785001974066
"COc1ccc(O)c(C(=O)OCC(=O)C2=c3ccccc3=[NH+]C2)c1
",-1.3086,0.7041085169589999,3.17996425195382
"CC(C)Nc1cccc[n+]1C(=O)[C@H]1CCCS1
",2.3302,0.8380717034090001,3.791248498913762
"CCOC(=O)C(=O)c1ccc(OC)cc1OC
",1.4496,0.445568336943,1.8675946754860424
"COc1cccc(N2C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)[O-])C2=O)c1
",-0.6851,0.663976806468,3.4542360956527363
"C[C@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(F)cc1CCl
",1.8203,0.8194590296780001,4.835280726388876
"O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CC=CCC1
",5.1326,0.761923210897,2.5510955405321507
"Cc1nc(C[NH+]2CCN(Cc3cccn3C)CC2)no1
",-0.38278,0.857243691042,3.9231216309352046
"COc1ccc(-n2ccc(C(=O)N(C)[C@@H](C)CC#N)n2)cc1
",2.25508,0.850415635713,2.7934920018766083
"CCn1c(=O)n(CC(C)=O)c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3
",1.3222,0.847522463072,2.847708871079055
"Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2Oc2ccccc2)cc1=O
",2.1152,0.944114171435,2.926509762026233
"C[C@@H]1COC[C@@H](C)N1CC(=O)NC1(C#N)CCCCC1
",1.43828,0.85732745014,3.5579806645637166
"CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1
",3.8194,0.544518601411,2.3071446588570605
"C[N+]1(C[C@H](O)COC(=O)C23CC4CC(CC(C4)C2)C3)CCOCC1
",1.5837,0.616301906392,4.694986650143863
"CCc1ccc(NC(=S)N/N=C2\C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1
",3.0904,0.581680855633,3.9049033044761745
"CCS(=O)(=O)[N-]c1ccccc1N1CCOCC1
",1.8781,0.842284178768,3.18606519974757
"N#CCN1CCN(CC(=O)NCC2(c3ccccc3)CCCC2)CC1
",1.75578,0.807806095404,2.3477030802230057
"Cc1c(Cl)ccc2sc(N(C[C@H]3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12
",3.44172,0.652887229795,3.0729875432179887
"C[C@H](NC(=O)CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)c1cccs1
",-1.1995,0.5640596322689999,4.128285820428348
"Cc1ccccc1N1CCN(C(=O)[C@H]2CCO[C@H]2C)CC1
",2.06862,0.838652986576,2.939050742351702
"CCCNC(=O)[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)N(C)c1ccccc12
",0.4517,0.864245747454,5.10031379946513
"Cc1cc(C(=O)Nc2ccc(C)c(N3CCCS3(=O)=O)c2)no1
",2.08364,0.930805253093,2.4652325614353714
"CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(Br)c1
",3.6572,0.8012986416850001,1.8268527392800744
"Cc1ccc2nc(CCl)n(Cc3cccc(Br)c3)c2c1
",4.89432,0.588763453674,2.073248588913705
"CCc1nnc(CS[C@@H](C)c2ccccc2)n1C
",3.3719,0.8106135048440001,2.835237048947473
"CNC(=O)Nc1ccc(NC(=O)[C@H](C)Cc2c(C)n[nH]c2C)cc1
",2.59514,0.6764748237,2.7607414693149717
"C/C(=N\NC(=O)c1[nH]nc2c1CCC2)c1cccs1
",2.1139,0.667110222461,2.867307964503537
"CCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C
",3.77284,0.752872769321,2.459297837489963
"Cc1cc(C)cc(CCNC(=O)c2ccc(C(N)=O)cc2)c1
",2.3748400000000003,0.8894043230140001,1.7380353370102115
"C[C@@H](CCS)CCN1CC[NH+](C)C[C@@H]1c1ccccc1
",1.9041,0.765566615461,4.495053111319223
"[NH3+][C@](CCCP(=O)([O-])[O-])(Cc1ccccc1)C(=O)[O-]
",-2.3464,0.593660309602,4.467872376434826
"COc1ccc(-c2nnn(CC#Cc3ccc(Cl)cc3)n2)cc1OC
",3.0624,0.6658332672280001,2.365770466945873
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NC(=O)NNC(=O)Cc2c[nH]c3ccccc23)C1
",0.9901,0.503276867345,4.30928515680323
"Cc1ccncc1NC(=O)Nc1ccc(O[C@@H]2CCOC2)cc1
",3.20172,0.8953219243770001,2.5962683318380826
"CC1=C(CC(=O)NCCC2=c3ccccc3=[NH+]C2)[C@@H](C)N(C)N1
",-1.44,0.6604319400990001,4.507377755135796
"Nc1nnc(SCC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)s1
",0.9083,0.753775662185,4.934224799111105
"CCCCN(C)C(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1
",3.19,0.7005154090729999,2.715224402696995
"NC(=O)CN(Cc1ccccc1N)C(=O)N[C@H]1CCOC1
",0.0546,0.684450637952,2.8749002767491816
"CCc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)s1
",1.648,0.911369895357,2.6010009584497364
"CNS(=O)(=O)CC(=O)N[C@H](C)c1ccc(SC(C)C)cc1
",1.9135,0.7535115283759999,2.831783504538341
"CCCC(=O)N1CCC[C@@H]1C(=O)O[C@H](C)c1cccc(F)c1
",3.221,0.772601452623,2.8887482470760237
"C[C@](O)(c1cnccn1)[C@H](F)C(=O)[O-]
",-1.2279,0.694573198872,4.225946605740568
"C[C@@H](c1nc(C2CC2)no1)N1CCc2ccccc2C1
",3.0663,0.848338096523,2.8214724472126527
"C[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)C1CCC(C)(C)CC1
",3.7613,0.874876859849,4.059573411999302
"COc1ccc([C@H]([NH2+]Cc2ccc(N3CCCCC3)cc2)C2CCOCC2)cc1
",3.9168,0.746570167849,3.3115839137285983
"CCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CSC2
",3.97454,0.896024426261,2.5178005284026383
"COc1cccc(N2C[C@H](C(=O)Nc3nc4c(s3)COCC4)CC2=O)c1
",2.216,0.8911965676770001,2.942608252690712
"Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)c(F)c1
",1.63182,0.6722634545110001,2.2182854760080613
"Cc1ccc(-n2cnnn2)cc1NC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.09582,0.801753237394,3.937432280813241
"C[C@H](c1ccc(NC(=O)c2c(O)cccc2O)cc1)N1CCOCC1
",2.7433,0.7916730234020001,2.6005930936615482
"Cc1ccc(OCCCN2CCOCC2)c(Br)c1
",2.85862,0.774451339043,1.8750106922641048
"CCCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
",4.93099,0.7127879107330001,2.7027073469383307
"CCOc1ccccc1N1CCN(C(=O)N[C@H]2CCc3cc(F)ccc32)CC1
",3.7435,0.8494892848219999,2.6023379660093724
"COc1cc(-c2noc(C3CCCC3)n2)ccc1OCc1cc(F)cc(F)c1
",5.26,0.557533093673,2.252498142953261
"C[C@@H](C(=O)N(C)C1CCC1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
",3.8994,0.850593002016,3.0424565555703422
"CNc1snc(C)c1C(=O)NCc1ccc([S@@](C)=O)cc1
",2.16062,0.887387216815,3.0494387337918467
"COc1ccc2ccc(OC)c(/C=C3\NC(=O)NC3=O)c2c1
",2.0373,0.67448440324,2.3439732331172785
"COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
",4.237419999999998,0.352194186907,2.3783506581942984
"C[C@@H](NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)N1CCCCC1
",3.4352,0.7582997078399999,2.7531882533224743
"C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(N)c1
",3.2816,0.386476779719,2.1766699080624186
"Cc1cc(C)cc([C@@H](C)[NH2+]Cc2cnc(N3CCOCC3)nc2)c1
",1.7546400000000002,0.91580777356,3.5565893866150624
"CCc1nn(C)c(C/C=C/CC[NH2+]C(C)C)c1Cl
",2.0965,0.600051942556,3.8868038090374397
"CN(Cc1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cn1
",2.0188,0.941504692647,2.0770637674194092
"CC1(C)CCC[C@H]1NC(=O)c1ccc(C#CCO)cn1
",1.7339,0.81220696199,3.201681778398708
"C/C(C(=O)[O-])=C1/CCCSC1
",0.5798,0.552061997678,3.9433095670664606
"CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1cccc(F)c1
",3.5925,0.691600813126,2.808047982778429
"C[C@H]1CN[C@H](c2cccc(C3CC3)c2)S1
",3.2875,0.8049270561480001,3.4272058400078844
"CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)c2ccccc21
",3.4535,0.635646299683,2.881156005290988
"COC[C@@H]1CCC[NH+](CC(=O)N2CCCCCC2)C1
",0.3303,0.8161321267589999,4.201827184325169
"CCc1cc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)oc1CC
",3.6307,0.8932234460070001,3.4532438764908235
"[NH2+]=C(NC(=O)c1cnccc1C(F)(F)F)c1ccccc1
",1.0361,0.6504729791780001,2.749520543509094
"Cc1ccc2nc(-c3ccccn3)cc(C(=O)NCCC[NH+]3CCCCCC3)c2c1
",3.1840200000000003,0.6126630574149999,3.198661969801128
"Cc1ccc(NC(=O)NCc2ncoc2C)cc1
",2.61314,0.8704266264210001,2.266772892055263
"CC(C)Oc1ccccc1NC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
",3.5841,0.843473444108,2.676873867535562
"C[C@@H](CNC(=O)N1CCN(c2cc[nH+]cc2)CC1)C[NH+]1CCCCC1
",0.0372,0.812232421735,4.6916613671592255
"CCOc1cc(Cn2cc[nH+]c2)nc2nc(C(F)(F)F)nn12
",1.2057,0.7344192560230001,3.9296258385763347
"CC(C)n1c[nH+]cc1CN1CCC[C@H]([C@@H]2CCC[NH2+]2)C1
",0.8209,0.8840029562489999,5.277350264791076
"CCNC(=O)c1ccc(NC(=O)NC2CCN(c3cccc[nH+]3)CC2)c(C)c1
",2.34932,0.7424903317820001,2.97108485235497
"Cc1ccnc(NC(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)c1
",3.09154,0.876196524611,2.3634554553289573
"OC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
",1.8456,0.932597845652,3.4877276654286233
"Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)nc2)s1
",3.6024199999999995,0.7301400847589999,2.2019123299003382
"CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCC3)cc2)CC1
",1.8263,0.853116356028,2.0634542295884
"C[C@]1(Cc2sccc2Br)CCCCC[NH2+]1
",2.9492,0.8538301564480001,4.364695939276048
"C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(F)cc3)cc2)CC1
",0.8137,0.8299298916750001,2.743018269530328
"O=C(Nc1ccccc1Br)N1CCN(c2cccc[nH+]2)CC1
",2.6173,0.8903646494059999,2.9925413860329098
"CC(C)[C@@](C)(c1ccc(O)cc1)c1cccc(F)c1
",4.4933,0.821979665543,2.618885446396538
"C[C@@H](O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O
",0.6004,0.855167788977,3.32353293452932
"COc1ccc(C(=O)N[C@@H](C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)C(C)C)cc1
",3.7031,0.737129987241,2.823454561251129
"COc1ccc(NC(=O)c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3)cc1
",3.0823,0.872266461111,2.6359544765443608
"CCNC(=O)CN(CC)C(=O)[C@@H](C)OC
",0.0059,0.69940496382,2.7152527577706116
"CCOC[C@@H]1CCCN1C(=O)c1ccc(-n2nc(C)cc2C)cc1
",3.13024,0.836241526565,2.635721621515712
"Cc1ccc(C)n1CCN1CC[NH+](C2CCC(c3ccc(O)cc3)CC2)CC1
",2.7374400000000003,0.829302924613,3.5357186557737736
"CCS[C@@H]1CC[C@@H](NC(=O)N(C)C2CCC(OC)CC2)C1
",3.2596,0.8328098395219999,3.5215786563021583
"CCOC(=O)C[C@H]1CCCCN1Cc1nc2ccccc2nc1C
",3.24592,0.7765054023129999,2.7087271792572025
"CC(C)[C@H]1C[NH+]2CCC[C@@H]2CN1c1ccccc1
",1.5785,0.838532783471,4.587257070789212
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)CNC(=O)Cc1ccccc1
",1.5413,0.7905070810699999,3.2969312535210435
"Nc1c(-c2ccccn2)nsc1C(=O)NC1CCCC1
",2.4597,0.90823690927,2.4255908617044355
"C[C@H](C(=O)NCC(F)(F)F)[S@](=O)Cc1c(F)cccc1Cl
",2.7948,0.828957953034,3.3801541689251278
"CO[C@H](C)C(=O)N1CCO[C@H](c2cccc(OC(F)F)c2)C1
",2.2228,0.838030763739,3.133298562334538
"NC(=O)N1CCC([NH2+][C@@H]2CCCSc3ccc(Cl)cc32)CC1
",2.3735,0.868393355794,4.001857197336887
"C[C@@H](CC[NH+](C)C)NC(=O)c1cnc(Cc2ccccc2)s1
",1.3868,0.818851761724,3.5349872221507805
"CC[C@](C)([NH3+])CN1CC[NH+](CC2CC2)CC1
",-0.9925,0.652622038271,5.38958231549846
"CCOC(=O)c1cc(SC[C@@H](C)CO)ccc1N
",2.166,0.471763667705,2.717031840710332
"C[NH2+][C@](C)(CCSc1ccncc1)C(=O)[O-]
",-0.7344,0.6951096881759999,4.2392910567572
"Cc1cc(OC[C@@H]2CCCO2)c([C@H](C)[NH3+])cc1F
",1.99482,0.897496684929,3.575231932526832
"CN1C(=O)N[C@H]2c3ccccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccccc1
",2.7462,0.8804333243960001,4.027159180324925
"Cc1cc(CN(C)C(=O)N[C@H]2CCOc3ccccc32)no1
",2.64822,0.942710092367,2.856545109424797
"C[C@@H](O)CN1CCN(C(=O)c2cc3c(F)cccc3s2)CC1
",2.1790000000000003,0.944821407041,2.6573286613567357
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2cnoc2C)cc1O
",2.46922,0.784964837679,2.698113173563524
"Cc1sc2nc(COC(=O)COc3ccc(Cl)cc3)[nH]c(=O)c2c1C
",3.37704,0.674864420492,2.2520066207920277
"COc1cc(F)c(NCc2cccc(O)c2)cc1OC
",3.1606,0.868772369525,1.870028432754076
"Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1
",2.71214,0.684901294682,2.2056101952226843
"CCc1ccccc1O[C@@H]1CCCC[C@@H]1[NH3+]
",2.1809,0.8351636157529999,3.4699815838899393
"CCc1ccc(C(=O)N2CCCCCCC2)cc1
",3.6553,0.7577362420039999,1.526122230725644
"COC1CCN(S(=O)(=O)c2cc(N)c(F)cc2C)CC1
",1.5158200000000002,0.867384375473,2.3165414364170798
"CC(C)Oc1ccc(C(=O)OCc2nc(C3CC3)cs2)cn1
",3.5597,0.743796594641,2.4989965581793125
"Cc1noc(C)c1CCCNC(=O)NCCc1cc(F)cc(F)c1
",3.04414,0.754632755218,2.28583510020127
"CC(=O)NC(C)(C)c1noc(/C=C/c2ccc3c(c2)CCO3)n1
",2.5461,0.936572957295,2.893025926819988
"CC(C)[C@@](C)(Cc1nc([C@H]2CN(C)CCO2)no1)C(=O)[O-]
",0.0274,0.7777826384309999,4.157499770691784
"C[C@H]1CN(C[C@@H]2CN(c3noc(-c4ccccc4)n3)C[C@@H]2CO)C[C@@H](C)O1
",1.8905,0.8642621137819999,3.749954251865408
"C[C@H]1OCC[C@H]1C(=O)Nc1cnccc1-c1cccc(F)c1
",3.2512,0.9310572396,3.1381857538315643
"Cc1ccc(C)c([C@H](O)[C@@H]2CCOC3(CCC3)C2)c1
",3.68614,0.854453695954,3.748589862052814
"C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)/N=c3/sccn3C)ccc2Cl)C[C@@H](C)O1
",2.279,0.7505459903049999,3.3669291960236665
"Cc1ccc(NC(=O)CN(C)C(=O)c2cc3ccccc3s2)cc1
",3.92042,0.7575103855699999,1.934679862813548
"CCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccc(F)cc4)CC3)ccc21
",3.3705,0.80393254663,2.7293255830850978
"Cc1nc(-c2ccc(NCc3cc(C#N)cs3)cc2)cs1
",4.6638,0.728039335811,2.3493439987423845
"O=C([C@@H]1CCCC[NH+]1Cc1ccc(Cl)c(F)c1)N1CCOCC1
",1.2753,0.908656090512,4.121105566222038
"C[C@@H](NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccc(NC(=O)C2CC2)cc1
",1.4609,0.627006390136,3.8263183236100686
"O=C(N=C=S)c1cccc(C(F)(F)F)c1F
",3.0875,0.429211548701,2.8373583654582215
"Cc1ccc([C@@H]2C[C@H](C)CC[NH+]2Cc2ccc(C(=O)N(C)C)[nH]2)o1
",2.17402,0.905555872566,4.790249278779367
"COc1cc(F)cc(CNC(=O)CCc2nc[nH]n2)c1
",1.2014,0.841956348777,2.7103514229218035
"CCc1cc(N2CC[C@H](COCc3ccccc3)C2)nc(-c2ccncc2)n1
",4.1441,0.598024190557,2.765983646165896
"Cc1cccc(Cn2cc(NC(=O)CCC3CCCC3)cn2)c1
",4.14872,0.837341187784,2.041932195476704
"CC[C@@H](CSC)N(C)C(=O)NCc1sc(-c2ccccc2)nc1C
",4.40152,0.758995023688,3.0712635442549576
"Cc1ccc(N2C(=O)c3ccccc3[C@@H]2Nc2cccnc2)nc1
",3.5561199999999995,0.783281870637,2.780184885898388
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1
",4.24824,0.638686004374,3.023194003816233
"Cc1ccc2nc([C@@H](C)Cl)n([C@@H]3CC[C@H](C)[C@@H]3C)c2c1
",5.25162,0.665604102275,3.559726290905645
"CCOc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
",4.5899,0.645689262761,1.5551602813646497
"C[C@H]1Oc2ccccc2N(CCC(=O)N(Cc2cccs2)C[C@H]2CCCO2)C1=O
",3.4599,0.681322859257,3.2114883071770226
"Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1C
",3.2755400000000003,0.660264305545,2.26276204704946
"CC(C)NC(=O)c1cc2sccc2n1Cc1ccccc1
",3.8893,0.753354372521,2.053465158893708
"Cc1c(Cl)cccc1-n1ncc2c1NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1
",2.67172,0.75334295967,3.3853628384253955
"CCCc1nnc([S-])n1CC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1
",3.43908,0.606378379835,2.6278023523549727
"Cc1c(NC(=O)N[C@H](C)c2cc3ccccc3o2)cccc1C(=O)N1CCOCC1
",4.09632,0.656603198722,2.6602477655537946
"Cc1nc(CSc2ccccc2Cl)no1
",3.32372,0.758005405677,2.203562814689427
"CCC[NH2+][C@@H](c1cc(C)cc(F)c1)[C@H]1CN(C)CCO1
",1.47922,0.894273672007,4.318715554673608
"CCc1cc(-c2nc(N)ncc2-c2ccc([N+](=O)[O-])cc2)c(O)cc1OC
",3.5776,0.509286290687,2.464823192607252
"Cc1cc(C)n(C[C@@H](C)CNC(=O)Nc2ccc([S@@](C)=O)cc2)n1
",2.6951400000000003,0.838909171726,3.1786125832522085
"COCCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1
",1.4065,0.629721290296,2.403977333852975
"O=C(C[C@H](O)c1ccccc1)NC[C@H](O)c1ccco1
",1.5529,0.753594902464,2.8838731602259493
"Cc1cccnc1CNC(=O)c1ccc(-c2ccccc2)cc1
",3.98702,0.763886817738,1.6924945376121805
"COc1ccc(NC(=O)CCn2cnc3c(-c4ccccc4)noc3c2=O)cc1
",3.0889,0.536426040992,2.204510525916829
"COc1ccccc1OCC#CCNC(=O)[C@H]1CCC(=O)N1
",0.4722,0.791360686237,2.8981670874467764
"Cc1ccc2ncc(C(=O)Nc3nnc(CC(C)C)s3)n2c1
",2.94502,0.7958180520199999,2.5338933323728607
"Cn1cc(C(=O)NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)cn1
",-0.2881,0.843044601066,2.736362080683474
"O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]Cc3nc4ccccc4s3)CC2)cc1
",4.0978,0.407315422964,2.8871250924230156
"O=C(C[NH+]1CC(c2nc(-c3cccs3)no2)C1)NCc1ccc2c(c1)OCO2
",0.8253,0.648234704745,3.26264019006604
"O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1ccc([N+](=O)[O-])cc1
",3.0133,0.433701280018,2.2822362586944305
"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
",3.263,0.7709561854770001,2.2903972270669417
"C[C@H]1CC=CC[C@H]1COC(=O)C(C)(C)S(=O)(=O)c1ccc(Br)cc1
",4.1469,0.515078110604,3.433709570879966
"CCCC(=O)N1CSC[C@@H]1C(=O)N[C@H](C)Cc1ccsc1
",2.4969,0.872684100178,3.3038185519996808
"Cc1ccc2c(c1)NC[C@H]1CCCC[NH+]21
",1.48942,0.659227067083,4.8584244365276446
"CCC1(CNC(=O)C(=O)Nc2ccccc2CC(=O)N(C)C)CCC1
",1.9523,0.7780329045100001,2.4244132271268697
"CC(C)Cc1ccc([C@H](C)NC(=O)C2CCC2)cc1
",3.8624,0.827068052551,2.178559115035592
"Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2ccon2)o1
",0.36432,0.711075053953,3.0880048553217847
"C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)COP(=O)([O-])[O-])[C@]3(C)C[C@@H](O)[C@H]12
",0.4106,0.613024891149,4.948455040368059
"CCCNC(=O)CNC(=O)Nc1ccccc1SC1CCCC1
",3.369,0.7016677931049999,2.1898481645822248
"Cc1nc2ccccc2n1CCNC(=O)NNC(=O)Nc1ccccc1
",2.38062,0.54277151036,2.106750104848276
"CC[C@@](C)([C@H](Cc1ccc(F)cc1F)NC)[NH+](C)C
",1.4085,0.807904726489,4.129272834674818
"O=C(Nc1ccccc1Cl)c1cccn(OCc2cccc(Cl)c2)c1=O
",4.0362,0.6909077759000001,2.175338637072807
"Cc1cc(N)ccc1NC(=O)CCCSC1COC1
",2.42792,0.6202277222129999,2.4035139652952004
"CC[C@@H](C(=O)N1CCN(CC)CC1)N(c1ccc(C)cc1)S(C)(=O)=O
",1.70372,0.7739392324,2.7142527233855933
"CC(C)(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)cc1
",4.4001,0.701469664222,1.8706219618380224
"Cc1cc(C)nc(N2CCC[C@H]2c2cc[nH]n2)n1
",2.15804,0.880729202057,3.4290832898106807
"COc1ccccc1N1CCN(C(=O)CSCc2nnnn2C2CCCC2)CC1
",2.3788,0.686197560341,2.423232342335705
"CC[C@@]1(C(=O)N(CC(C)C)C2CCCC2)CC[NH2+]C1
",1.7771,0.815631337686,4.064770011541118
"Cc1cc(C)cc(C(=O)N2CC[C@H](C(=O)[O-])[C@@H]2C)c1
",0.90394,0.805576010019,3.4531326717788917
"Fc1cccc(C[NH2+][C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)c1
",0.7836,0.819140406201,5.200821568879717
"Cc1ccc(-n2nnnc2SCC(=O)N[C@H](C)c2ccc(F)cc2)cc1
",3.07932,0.6661836404879999,2.4535250759755343
"Cc1cc(Nc2cc(C(F)(F)F)nc3ncnn23)ccc1N(C)C
",3.26112,0.782435733039,2.672434901892116
"COC(=O)[C@@]1(F)CCN(C(=O)[C@@H](C)c2ccc(OC)cc2)C1
",1.9123,0.802159893106,3.218787402183212
"O=S(=O)(NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12)c1ccc(F)cc1
",4.2155,0.401225476099,2.349972277512995
"COc1ccccc1CCNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
",3.8758,0.714964137024,2.8139013257739176
"Cc1ccc(NNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1Cl
",2.59222,0.553044689194,2.915930637306096
"CC(C)N(CC(=O)[O-])C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-1.8401,0.606640799252,4.986337245619513
"Cc1ncc([C@@H](C)[NH2+][C@H](C)c2cc(F)ccc2N2CCC(O)CC2)s1
",2.93732,0.8499234781370001,4.009146599854416
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1cccs1)C[C@@H]1CCCO1
",2.89882,0.6246701123839999,2.8759597563713672
"COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
",2.3816,0.382635668111,2.8629018289322747
"Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1
",4.18662,0.563879782475,2.3848885953193233
"CCCCC(=O)N1CCN(C2=[NH+]N=C(c3ccc(Cl)cc3)CS2)CC1
",1.5619,0.871216910407,3.0805839284843337
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)Nc1ccnn1C(C)C
",4.8071199999999985,0.672216948457,2.5688506433098155
"CC(C)c1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1
",4.8654,0.407562292319,2.5786215947778057
"C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)c1ccccc1Cl
",3.9277,0.891479567869,2.648094592144941
"CC(C)C[NH2+]C[C@@H]1CCO[C@@H]1C1CCCCC1
",2.1912,0.785372381118,4.3550033897883464
"CCc1ccc(OCCCN2C(=O)[C@@H](C)CN(C=O)c3ccccc32)cc1
",3.6636,0.540083237324,2.8534657959941434
"CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1
",4.8586,0.636637690281,1.7994965109019176
"N#Cc1c(NC(=O)CSc2nncc(=O)[nH]2)sc2c1CCC2
",1.31758,0.825361586364,2.84847060993401
"C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1
",3.0029,0.7619773813940001,3.404645009088741
"COc1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1
",3.76939,0.7206624367030001,1.967375714506856
"C[C@@H](C(=O)[O-])[NH+]1CCN(C(=O)N2C[C@H](C)[C@@H](C)C2)CC1
",-1.9669,0.6790580235870001,5.153621937230155
"CC(C)CN1C(=O)NC(=N)[C@]12CCCC[C@H]2C(C)(C)C
",3.61997,0.7762009934630001,4.4699475702332325
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1
",2.3784,0.8495612518529999,2.42698987191822
"O=c1[nH]c2ccccc2cc1C[NH2+]Cc1ccc(F)cc1
",1.9308,0.7593980865600001,2.8375253354384764
"O=C(N[C@H]1CCOc2ccc(Br)cc21)C1(c2cccc(F)c2)CCC1
",4.6499,0.7732316594480001,2.862197644040746
"CCc1nc2ccccc2n1C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1
",2.7094,0.536317004942,2.493678104848275
"CCc1nn(C)cc1C(=O)N[C@H]1C=CCCC1
",1.821,0.8150133420919999,3.403077345067607
"C[C@@H](c1ccccn1)[C@@H](Br)CC(C)(C)C
",4.3848,0.710894595458,3.3380248561080648
"COC[C@H](NC(=O)C1(c2ccc(C)c(OC)c2)CCCC1)C(N)=O
",1.43192,0.7971811820029999,2.895422588196091
"Cc1ccc(CN[C@@H]2CCC[C@H]([NH3+])C2)s1
",1.6992200000000002,0.8137607752699999,3.8740019044086007
"Cc1ccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@](C)(C(=O)NCc2ccc(C)cc2)C3)cc1
",3.12324,0.530461976418,3.1095396929493035
"[NH3+][C@H](Cc1ccc(F)c(F)c1)c1ccc(Br)o1
",2.846,0.923740157433,3.4272658884391287
"CCCN(C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.1394,0.7977067331450001,4.512290992910044
"CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)N(C)CC#N
",1.82458,0.792508927637,3.443403895012417
"C[C@H](OC(=O)c1ccccc1OC1CCC1)c1nccs1
",3.9924,0.756035910318,2.757322845197683
"CC(C)N1CCc2c(C#N)c(N3CCC(Cc4ccccc4)CC3)n3cnnc3c2C1
",3.82658,0.6292361217310001,2.988537549756243
"CC(C)CC1([C@@H]([NH3+])Cc2nc3ccccc3o2)CCCC1
",3.5873,0.890727409198,3.586935922120759
"CCc1ccc(O)c(NC(=O)c2ccc(-n3cccn3)cc2)c1
",3.3926,0.711696729101,1.9830097030437648
"N#Cc1cccc(S(=O)(=O)[N-]c2ccc(-n3ccnc3)cc2)c1
",3.13808,0.7274055443549999,3.249206905840968
"C[C@H](c1cccnc1)N(C)c1ccc([N+](=O)[O-])c(OC(F)F)c1
",3.7886,0.579459710077,2.9583263603767094
"Cc1ccc([C@H](O)C(=O)c2ccc(N(C)C)cc2)cc1
",2.97732,0.8589033478460001,2.3046983068702382
"Cc1ccc(-n2ccc3c(cnc4ncnn43)c2=O)c(Cl)c1
",2.39022,0.541455327681,2.5950486319120323
"N#Cc1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1
",3.927880000000001,0.642732358585,2.1800027100367707
"CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3ccccc3)CC2)c1C
",3.08964,0.7691599439579999,2.168811050018068
"C[C@H]1CCC[C@H](CCNC(=O)c2cn(Cc3cccnc3)nn2)C1
",2.6676,0.8816770817659999,3.0774160797557046
"Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)N[C@H]1CCCS(=O)(=O)C1
",3.4854199999999995,0.8776397043299999,3.243228938538712
"O=C(Cc1ccc(F)c(F)c1)NNC(=S)NC[C@H]1CCCO1
",1.1816,0.5790633785399999,2.6966539715304343
"CN1C(=O)[C@@](O)([C@H]2CCc3ccccc3C2=O)c2ccccc21
",2.2959,0.8807483371189999,3.1029502676744314
"O=C(COC(=O)C1=NCC(Br)=C1)Nc1ccc2c(c1)CCC2
",2.3904,0.836092072796,2.793092587955988
"COc1ccc(OC)c(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
",3.216,0.700601648509,2.4690879416305105
"CC(C)CCNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCCNC2=O)c1
",1.0194,0.678404078167,2.683925544554196
"CCc1nsc(NC2CCC(NS(C)(=O)=O)CC2)n1
",1.3728,0.8673748043799999,2.664417303466461
"C#CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC
",4.1645,0.28103921421100003,2.5631089415184563
"CCOC(=O)c1ccccc1NCc1[nH+]c(C)ccc1[O-]
",1.67152,0.855293005545,3.3924936856212184
"CS(=O)(=O)NCCc1ccc(OC(F)(F)F)cc1
",1.6769,0.901424009815,1.9633933106073
"O=C([C@H]1C=C(C2CC2)N=N1)N(Cc1ccccn1)C[C@@H]1CCCO1
",2.7175,0.803176065113,3.8480198160194417
"COc1ccc([C@H](C)[NH2+][C@@H]2CCCNC2=O)c(OCc2ccccc2)c1
",2.1772,0.802640433591,3.5783856883062697
"C=C(C)COc1ccc2oc(=O)c(-c3ccc(OC)c(OC)c3)c(C)c2c1
",4.74052,0.445172702859,2.2810755002995613
"Cc1cc(C(=O)NNC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-]
",1.79322,0.526006994359,2.1739971270113205
"O=C(Cn1ncn(-n2cccc2)c1=S)Nc1ccc(F)cc1F
",2.44389,0.7450443066529999,2.7192801280034207
"COc1cc(OC)c(OC)cc1/C=C(/CO)C(C)C
",2.7441,0.855248600784,2.467591024972481
"CC(C)Cc1nnc(NC(=O)CSc2nc([O-])c3ccccc3n2)s1
",2.4842,0.521482257064,2.7804540530780506
"Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N(C[C@H]1CCCCO1)C(C)C
",3.4108400000000003,0.7501166395890001,3.1444457471962064
"COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1O
",0.46728,0.697083126778,2.5607512477054186
"OC[C@H]1CN(Cc2ccccc2)CCO1
",0.8797,0.810610467877,2.2464382876253737
"CC(=O)[C@@H]1CC[C@H]2[C@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.7742,0.771350021038,4.29954900587104
"O=C(O[C@@H]1CCOC1=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
",1.5481,0.61090198646,2.8658466975971564
"Cc1ccccc1CNC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21
",1.32132,0.851491899103,2.1093991482645538
"C/C(=C/C(=O)N[C@H]1CCCc2c1cnn2C)c1ccccc1OC(F)F
",3.6186,0.8066533095080001,3.129020020867741
"Cc1nn(-c2ccccc2)c2oc(=O)c(NC(=O)c3ccc(F)cc3)cc12
",3.67852,0.585963559043,2.308876611188671
"COc1ccc(C[C@H](C)CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
",3.116,0.828453643239,2.896962245478827
"C=CCN(Cc1ccccc1C)C(=O)[C@@H]1CCOC1
",2.54612,0.7591048890800001,2.7008417580336204
"CCn1nc(C[C@@H](O)c2cc(Cl)cs2)c2ccccc21
",4.0472,0.760778467902,3.096622914893791
"COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCOCC2)cc1OC
",2.1001,0.81850736264,2.5485836373060966
"CC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N1Cc1c(C)noc1C
",1.55304,0.922069359944,3.385884588505548
"CC[NH+]1CCC(NC(=O)CN(CCc2ccccc2)C(C)=O)CC1
",0.261,0.770641197754,3.2343328039900188
"CC(C)CN(C)C(=O)Nc1ccc(CC#N)cc1
",2.87238,0.8795132719,2.1069965876873624
"CC(C)CC[NH+](C1CCCC1)[C@@H]1CCC[C@@H]1[NH3+]
",1.023,0.729228839828,5.42491406983312
"COc1cc(CNC(=O)N(C)Cc2ncnn2C)c2ccccc2n1
",1.7135,0.770174434235,2.51674527734674
"CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3cc(C)ccc3C)cc21
",5.09394,0.5626495553190001,2.4262309731651683
"CCC(=O)N1CCC[C@@H](C(=O)NCCc2cc(C)cc(C)c2)C1
",2.6107400000000003,0.90494188838,2.4795767381239617
"Cc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)c1
",4.221419999999998,0.276279729332,2.3396692208437777
"Cc1ccccc1CC1([NH3+])CC1
",1.31202,0.6864956402660001,2.9454828201490955
"Cc1cccc(C(=O)OCCCl)c1
",2.39062,0.551080644388,1.7365935961626722
"O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl
",3.7147,0.648801189504,3.133994511942329
"CC(=O)c1cccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)c1
",0.7809,0.496339704608,2.1188749341675326
"CO[C@@H](C)C(=O)N[C@H](C)c1cccc(NC(=O)c2ccccc2)c1
",3.151,0.844922175201,2.5029887548418106
"C/[NH+]=C(/NCc1noc(C(C)(C)C)n1)NCc1nc(C)c(C)s1
",0.38624,0.564312374729,3.6370716411057016
"CC1CCC(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)CC1
",3.5808,0.802371645109,2.4800823731872192
"Cn1c(-c2ccccc2)nnc1S(=O)(=O)Cc1cccc(C(N)=O)c1
",1.5549,0.752977478544,2.239185082330488
"Cc1ccc([O-])c(CN[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)[nH+]1
",2.29502,0.933250033533,4.602827427437745
"O=C(Nc1cccc(N2CCCCCC2)c1)N[C@H]1CC[NH+](CC2CC2)C1
",2.2557,0.758704455982,3.857567825958092
"O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",4.0014,0.6455296665510001,2.19146848624918
"Cc1cc(F)cc2[nH]c(C(=O)NC[C@@H]3CCCN(c4ncccn4)C3)cc12
",3.05182,0.7347564131290001,2.9095242990295698
"O=C(NCc1ccc(C(=O)Nc2ccc(Cl)cc2)o1)c1ccccc1
",4.1153,0.6963448420880001,1.7343339284843342
"C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)[O-])c3)c(=O)c2c1
",2.01252,0.661324435868,2.6235025663867386
"CC1=C(C#N)O[C@@H]2NC(=O)O[C@@H]2[C@H]1C
",0.8847799999999999,0.630579167916,4.895161221457982
"FC(F)(F)c1cccc(CNc2ncc(Cl)cn2)c1
",3.7609,0.906413685299,2.0894544587639943
"Cc1cc(C(=O)N(C)Cc2ccco2)sc1Br
",3.68422,0.841982397025,2.4723110990254984
"Cc1ccc(N(Cc2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2C)S(C)(=O)=O)cc1
",2.97132,0.578648476319,3.3054125902278133
"O=C(NCC1CCN(C(=O)c2ccncc2)CC1)c1ccc(Cl)cc1Cl
",3.6706,0.8405433672139999,2.0403610902952622
"C[C@@H](Cc1nc2ccccc2s1)[NH2+]C[C@@H](O)c1c(F)cccc1F
",2.8025,0.714387315875,3.8020871204796864
"COc1cccc2cc(C(=O)NCCOc3ccc(F)cc3)c(=O)oc12
",2.7495,0.539253262989,2.0098640008981707
"O=C(N[C@@H]1C=C[C@@H](C(=O)[O-])C1)c1c[nH]c(=O)[nH]1
",-1.8726,0.5654827504909999,4.335325798686439
"COc1ccc(-n2nc(C(=O)N[C@H]3CCC[C@@H]([NH+](C)C)C3)cc2C)cc1
",1.3748200000000002,0.858914446472,3.719423091888988
"O=S(=O)(NCc1ccc(F)cc1)c1ccc(-c2ccno2)s1
",3.0207,0.767659601457,2.384206873670273
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1
",2.8165,0.502939272266,3.6808390708056735
"COc1cc(OC)c(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)cc1Cl
",5.10844,0.599305731177,2.431958194013312
"Cc1c(C(=O)Nc2ccc3c(c2)COC3)cccc1[N+](=O)[O-]
",3.18572,0.686475961214,2.159457600362934
"CC1(C(=O)c2ccc3c(c2)NC(=O)CO3)CCCC1
",2.7805,0.8258713423340001,2.6081361230116986
"CNC(=O)CN(C)c1c(CO)c(C)[nH+]n1C
",-1.17788,0.716792281304,3.8559869368867936
"Cc1ccccc1[C@@H](C)CC(=O)NCCCn1ccccc1=O
",2.85682,0.7934157676420001,2.581948642709761
"Cc1n[nH]c(-c2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2)n1
",3.09842,0.764480715886,2.187596152406309
"C/C=C/C=C/C(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCOC2)cc1
",2.5676,0.6390486079909999,3.0331543231831333
"CCCCCNC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O
",1.0133,0.547398620998,2.668029122721052
"CCN(CC)C(=O)c1ccccc1NC(=O)NC1(CO)CCCC1
",2.5952,0.746263877998,2.307249107089902
"CC(C)C[C@H]1[C@H]2C[C@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N
",3.4047400000000003,0.826492021767,4.404073175687794
"Cc1ccc(CSc2ncc(CO)n2Cc2ccccc2)cc1
",4.02442,0.670949706178,2.0059239291162
"CC#CC[C@H](C(=O)[O-])c1cccc(Br)c1
",1.696,0.7872481745100001,3.5445086099859395
"O=C(c1cccc(F)c1F)N1CCc2c([nH]c3ccccc23)C1
",3.6446,0.7121856055560001,2.1887467659808277
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)N1CCc2cc(F)ccc2C1
",3.86252,0.835362940415,2.092361654145714
"CCc1cnc(CN(C)C(=O)CCc2ccc(C)cc2)s1
",3.60512,0.7958969102879999,2.232526280145338
"C[C@@H](NC[C@@H](O)c1ccccc1)c1ccncc1
",2.4658,0.84572508287,2.600847518325649
"CCc1nn(C)cc1NCc1c(C)nn(CC(C)C)c1Cl
",3.40892,0.8713706029970001,2.8283974665860154
"Cc1ccnc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1
",4.29304,0.563645101904,2.2740580297700888
"Cc1nc(N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)nc(C)c1CC(C)C
",3.79594,0.82823999059,3.048842175767634
"O=C1N[C@H](c2cccs2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1
",3.5054,0.669470320162,3.5495888274020526
"Cc1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccsc4)cc(Cl)c3O2)n[nH]1
",3.83352,0.707069730331,3.160138922480616
"CCc1ccc([C@@H](C)NC(=O)N2CCOCC[C@@H]2C)cc1
",3.1304,0.916613064597,2.8146527110609583
"CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccco1)C2
",0.7756,0.821964511682,3.9514263029667664
"O=C(c1cncc(Br)c1)N1CCC[C@@H]1c1nc(C2CC2)no1
",3.0818,0.8279402214079999,2.965507746787436
"C[NH+]1CCC[C@H]1CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1
",2.6281,0.660133901614,4.0472999619927945
"CCCn1nc(C(=O)NCC2CCCCC2)c2ccccc2c1=O
",3.1166,0.905597210512,2.077736482919784
"CS(=O)(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
",3.4507,0.8445058004289999,2.5456080658232363
"COc1ncnc(N)c1C[NH+]1CCC(OCCc2ccccc2)CC1
",0.8740000000000001,0.792467301832,3.4588265786423964
"O=C(NCCn1ccc2ccc(Br)cc21)[C@@H](c1ccccc1)n1cnnn1
",2.7961,0.512387577498,2.9783006978011968
"Cc1cc(Br)cc(/C=C2/SC(=S)NC2=O)c1O
",2.95192,0.608266634991,2.695137150402429
"CC(=O)NCc1ccc(-c2nc(Nc3ccc(F)cc3F)sc2C)s1
",4.83792,0.637926329172,2.4635264010118068
"CO[C@H](C)C(=O)N1CSC[C@@H]1C(=O)N(C)Cc1ccco1
",1.1744,0.826829216839,3.4164881694074047
"[NH3+][C@@H]1C=C[C@@H](C(=O)NCCc2cccs2)C1
",0.5934,0.754002503543,4.029889945093951
"CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
",0.301,0.601204800729,3.0126031016079384
"CC[C@H]1C[C@]1(O)c1cccc2ncccc12
",2.8523,0.8256358350390001,3.2489367678364265
"Cc1ccccc1CN1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1
",3.05132,0.683704898635,2.0923022841585883
"CC(=O)c1cc2c(cc1NC(=O)Cc1c(C)nn(C)c1C)OCO2
",2.14944,0.872245499805,2.3333153214725346
"CCC[C@H](Cc1ccc2nnnn2n1)[NH2+]C
",-0.5763,0.7633659349490001,4.283521445933242
"CCc1nnc(NC(=O)c2ccccn2)s1
",1.7478,0.884660270497,2.0511728900640502
"C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCCCC1
",3.9304,0.6545165238530001,3.0535404927614795
"CC(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(F)cc2F)n1
",1.7505,0.878197288304,2.819610102644164
"CCOc1cccc(N[C@@H]2CC[C@H]([NH3+])C2)c1
",1.6602,0.8188081392000001,3.4416481390738847
"Oc1ccccc1SCCF
",2.4538,0.706243048661,2.3731859442376755
"O=C([O-])c1cccc(Br)c1C(F)(F)F
",1.8314,0.7843614312620001,2.930276739538293
"C[C@@H](NC[C@H](c1cccs1)N(C)C)c1nc2c(s1)CCCC2
",4.0369,0.8322599336159999,3.3970846549304645
"c1ccc2c(-c3cn4c5ccccc5n(CC[NH+]5CCOCC5)c4n3)cccc2c1
",3.0243,0.500576607191,3.3632032635074207
"CC[C@@H](C)[NH2+]CC(=O)NCc1cc(C)c(F)c(C)c1
",1.42064,0.812597736805,3.716903145665595
"Cc1cc(O)c(C(C)C)cc1/N=C\c1cc([N+](=O)[O-])ccc1[O-]
",3.55642,0.517003406885,3.0962030484080767
"COc1ccc(CNC(=O)COc2ccc(Cl)c(Cl)c2)cc1
",3.6972,0.848177564632,1.644159585474597
"Cc1cccc(C(=O)N(CC[NH+]2CCCC[C@@H]2C)CC(=O)N2CCNCC2)c1
",0.32632,0.75646744667,4.0182729358129645
"CC(C)Oc1cc(CCC(=O)N2C[C@H](CN3CCOCC3)c3ccccc32)on1
",2.857,0.707954315907,3.1835806298032217
"Nc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1
",2.6265,0.5079367686899999,2.292115572227633
"Cc1nc(CC(=O)N/N=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cs1
",3.98392,0.34496414416500004,2.3509086363429894
"COc1ccc(Cl)cc1NC(=O)C[NH+]1CC=C(c2cnn(-c3ccccc3)c2)CC1
",2.845,0.635987618627,3.634559066522271
"C[NH2+][C@@H]1CC[C@H](Sc2ccncc2)C1
",1.288,0.8219094110070001,4.460308139131372
"COC1CCN(C(=O)NCCCCCc2ccccc2)CC1
",3.2198,0.773793300593,1.9200875398790649
"CCCn1cc(NC(=O)c2cc3ccccc3nc2N2CCCC2)cn1
",3.6938,0.741826545686,2.2372632951316778
"Cc1nc(CNC(=O)c2cccc(NC(=O)[C@H]3C[C@H]3C)c2)c(C)s1
",3.28444,0.8601511534209999,2.9755041916438163
"N#C[C@]1(NC2CC2)CC[C@@H](Sc2n[nH]c(=O)n2C2CC2)C1
",1.56528,0.869823993205,4.057251146523801
"O=C([O-])[C@@H]1C[NH2+]C[C@H](c2ccc(F)cc2)C1
",-0.7575,0.748838974129,4.422076366498635
"Cc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1
",3.37592,0.731745985294,2.5864037453085817
"C[C@H](CCCO)NS(=O)(=O)c1c(Cl)cccc1Cl
",2.4327,0.847509312592,2.635362727680505
"CSC(C)(C)CNC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
",1.43974,0.881733762757,3.0816777248529887
"O=C(Cc1nccs1)c1cccc(C(F)(F)F)c1F
",3.7264,0.618258146738,2.486961961275997
"C[NH+](C)CCn1cc(NC(=O)Nc2ccc3oc(=O)ccc3c2)cn1
",0.778,0.607294161218,3.091167595873284
"CCCOc1ccccc1C[C@H]1C(=O)Nc2ccc(C)cc21
",4.06222,0.869810167093,2.6514242303039186
"CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)c1cccs1)CC2
",1.5082,0.8569984792190001,4.184401332359883
"NC(=O)Nc1ccc(NC(=O)[C@H]2CCN(c3cc(F)cc(F)c3)C2=O)cc1
",2.447,0.715836791188,2.710894263526612
"CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
",5.0248,0.490643663653,3.039321701560416
"Cc1cccc(NC2CCN(C(=O)NCc3cccc4ccccc34)CC2)[nH+]1
",3.74842,0.708450394579,2.9099431919422134
"Cc1cc(C(=O)N2CCO[C@H](C)C2)sc1/C=C/C(=O)[O-]
",0.68052,0.7823943676139999,3.6223008243527537
"CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C)CC1
",2.2841,0.640705512923,2.040922968240107
"CC[C@@H](C)c1ccc(NC(=O)Nc2nccc(C)n2)cc1
",3.94252,0.8628402681990001,2.4468405635809933
"COc1ccc(NC(=O)Cn2c(=O)n(C)c3ncccc32)cn1
",0.7773,0.780983169977,2.2278332640980953
"C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccco1
",4.2133,0.4539728199800001,3.193783215721808
"COCC[C@H]1CN(C(=O)CCC(=O)NC2CCCC2)CCO1
",1.0893,0.774070766735,2.7351231314028186
"O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
",3.7724,0.5757288275600001,2.9351162317020933
"CCCN(CC(C)(C)C[NH3+])[C@H]1CCCc2ccccc21
",3.0441,0.840103413683,3.4632677674096985
"CC[C@@H](CSC)N(C)S(=O)(=O)c1ccc(C)cc1Br
",3.51962,0.7553853031990001,3.075249245213107
"Cn1c(N)c(C(N)=S)sc1=S
",1.03249,0.681722420434,3.508394292341186
"CCn1cc(S(=O)(=O)NCCc2cscn2)cn1
",0.8805,0.8680869697490001,2.5987032087973443
"CCOC(=O)NCCC(=O)Oc1ccccc1F
",1.8673,0.648156878788,1.8873314259919132
"C[C@@H]1CN(Cc2ccc(CO)o2)[C@H](c2ccccc2)CO1
",2.7339,0.93418774347,3.1433777158699865
"O=C1NC(=O)C(=CNc2ccccc2Cl)C(=O)N1
",1.0018,0.557676026496,2.2911628106072985
"CCC(=O)Nc1cccc(NC(=O)C(=O)NC(CC)CC)c1
",2.2784,0.70594666949,2.0254964341098347
"Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N3CCOCC3)nc2)c1
",3.17651,0.582682654986,2.4087732369822223
"C[C@H](CO)[C@H](C)NC(=O)NCCc1c[nH]c2ccc(F)cc12
",2.1656,0.662073110787,3.094769936861648
"CCC[NH+]1CCC(NC(=O)c2c(C)nn(CCCl)c2C)CC1
",0.92584,0.774998556277,3.8106956144377016
"C[C@@H](C(=O)NCc1ccc(Cl)cc1)[S@@](=O)Cc1ccc(F)cc1
",3.4327,0.846439539764,2.8267417987395187
"Cc1ccsc1C(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccco1
",4.94942,0.58554294765,2.3842563745126792
"CCN1CC[NH+](Cc2ccsc2)CC1
",0.4685,0.779254783275,4.137501223590825
"O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N[C@H]1CCOc2ccccc21
",1.9447,0.549236847861,2.782540038658944
"CCC[NH2+][C@H](Cc1ncccc1C)C1CCCCC1
",2.85482,0.831958814614,3.739065580877442
"COc1ccc(-c2noc(CN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C3CCCCC3)n2)cc1
",4.93692,0.354416936562,2.3626551206845363
"CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC)N(Cc2cscc2C)C1=O
",2.7082200000000003,0.904822746109,3.8425509768457857
"CCOc1ccc([C@H](C)NC(=O)c2csnn2)cc1OC
",2.4364,0.8868461786190001,2.6304077083006803
"CC[NH2+][C@@H](c1c[nH+]ccc1N)c1ncc(Cl)cc1Cl
",1.4574,0.906003880142,4.987109343906866
"C=CCN(CC(=O)[O-])C(=O)N1CCOCC1(C)C
",-0.5449,0.657709508511,3.5152038875303764
"CO[C@@H](C)c1nc(Cl)c2c(n1)CCC2
",2.3261,0.7071440884479999,3.275210875546408
"C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1
",3.62396,0.7956945610870001,3.4593466890913245
"COc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)cn2)cc1
",1.6565,0.682189301505,2.0193023840005395
"CCC(CC)NC(=O)NC[C@@H](C)Cn1cccn1
",2.007,0.783488072809,2.9004074199881966
"CC(C)NC(=O)O[C@@H]1CC[C@@H]([NH3+])C1
",0.284,0.667323915004,4.083180827972315
"CSCC[C@@H]([NH3+])c1nc2ccc(Cl)cc2s1
",2.9858,0.921029006428,3.5184884693446143
"CCN(Cc1ccccn1)Cc1nccn1C(F)F
",2.6953,0.8022835350390001,2.5327668922424653
"Cc1nc(-c2cccc(NC(=O)c3cc(F)cc4[nH]cnc34)c2)n[nH]1
",3.04782,0.52913039991,2.5013223900227963
"C[C@H]1CCC[C@@H](N(C)C(=O)c2ccccc2OC[C@@H]2CCCO2)C1
",3.8951,0.7944201101970001,3.148167373922382
"C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)CCCC2
",4.724,0.56811800493,2.689198761671353
"C[C@H](CNc1ccccc1F)Oc1ccccc1Cl
",4.3585,0.8410508763060001,2.281152014443876
"COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",2.129,0.7282802200890001,3.7438448567131766
"CC(=O)[C@@H]1CC(C(=O)N2CCN(C3CC[NH+](C)CC3)[C@H](C)C2)=NN1c1ccccc1
",0.4201,0.795485810558,4.227277760992567
"Nc1ccc2oc(NCc3cccs3)nc2c1
",3.0836,0.68740417466,2.387485966455941
"O=C(C[C@H]1CCS(=O)(=O)C1)NCc1ccc(Oc2ccc(F)cc2)cc1
",3.059,0.8300080756110001,2.5086589637094217
"CNC(=O)c1cccc(NC(=O)c2ccc(OCCC(C)C)cc2)c1
",3.7234,0.784097797658,1.7453006867260932
"O=C(CCCn1nc(-c2ccccc2)c2cc(Cl)ccc21)NC1CC1
",4.4155,0.6823392502169999,2.080214697715105
"C[C@H]1CCN(C(=O)C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C[C@H](C)C1
",1.4041,0.816909192587,3.275814468372938
"CCCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O
",1.04942,0.726072632141,2.832152438748082
"Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)c2c(F)cccc2Cl)c1=O
",1.9025,0.868547522429,2.2941222695303303
"Cc1ccc(-c2csc3nc(Cn4cc(C(F)(F)F)ccc4=O)[nH]c(=O)c23)s1
",4.2503199999999985,0.514084945698,2.7577554736567453
"Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N[C@H](C)c1cn(C)nc1C
",1.25434,0.7668596358840001,3.741134878911225
"CCCNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1
",2.8937,0.837748978627,1.8038548708343995
"COc1ccc(C2=NN=C[C@@H]2C(=O)[O-])cc1OC
",-0.1416,0.764271933744,3.5346831122958893
"Cc1nc(CS(=O)(=O)[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)sc1C
",1.69904,0.823201153721,3.7314790800080115
"CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl
",4.9264,0.526587833822,2.029554733066792
"CC[C@@H](CN1CC[NH+](C)CC1)NC(=O)Cc1c(C)[nH]c2ccc(Cl)cc12
",1.39732,0.7198503110250001,3.8479237089604696
"COC(=O)[C@H]1[NH+]=c2cc(C)ccc2=C1NC(=O)C[NH+]1CCN(c2ccccc2F)CC1
",-2.98098,0.465012632135,4.620528627668609
"COc1cccc(CCC(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)c1
",3.3011,0.844499268552,2.5381456580961164
"CCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=C(CCCC2)[C@H]1c1ccccc1
",3.46386,0.825787127421,3.7201552309827717
"CC(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(C(=O)N2CCCC2)c1
",3.6186,0.71199159056,2.1823359001153233
"COc1ccc2c(c1)[C@H](O)[C@H](C)[C@@H]2C
",2.4818,0.739688249091,3.2952308570855102
"CC1=C2[C@H](c3ccc(OCc4ccc(F)cc4)c(Cl)c3)C(C#N)=C(N)O[C@H]2N=N1
",4.93168,0.7396612788439999,3.6489221184876635
"COc1ccc(C[C@@H](Cl)C2C(C)(C)C2(C)C)cc1OC
",4.5359,0.710379899454,2.778034546784168
"COc1ccc2nc(/C=C/c3ccccc3OCC(=O)N3CCCC3)sc2c1
",4.4765,0.591830892531,2.2799161750566594
"CCc1sc([C@H](C)NC(=O)[C@@H](C)C2CCOCC2)cc1C
",3.85882,0.868125884387,3.496750503624912
"Cc1nn(C)c(C)c1-c1nn2c(C3CC3)nnc2s1
",2.08054,0.7206110452060001,2.8030669406217594
"Cc1cc([N+](=O)[O-])cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1O
",2.34122,0.521345485828,3.1727700459266877
"COc1ccc([C@H]([NH3+])Cc2c(F)cccc2F)cc1F
",2.6382,0.916173976816,3.082859705471635
"Cc1c(Cl)cccc1-n1ncnc1-c1ccc(F)cc1
",4.03522,0.686440997167,2.0926647832456897
"CCc1nnc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccccc2)s1
",2.7355,0.887272913035,2.524364637451184
"CO[C@H](C)CCOC(=O)[C@@H]1CCOc2ccccc21
",2.5209,0.765407822277,3.114611706469692
"C[C@@H](c1ccncc1)N(C)C(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1
",4.0022,0.719114742515,3.068790156684627
"CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H](O)c3ccccc3)ccc12
",2.9725,0.6084353811500001,2.9022221738850185
"CC(=O)OC1CC[NH+](Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)CC1
",0.9583,0.807882557087,3.804687991487953
"CCOc1ncccc1C(=O)N[C@@H](C)c1ccccc1
",2.9713,0.899516657238,2.1993557084160607
"NC(=O)c1cc([N+](=O)[O-])ccc1NCCC1=CCCCC1
",2.9961,0.47259215751,2.3519153283852337
"N#Cc1ccc(COC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1
",3.55298,0.647491045625,2.0291176778143534
"COc1ccc2c(c1)=C1CCN[C@@H]([C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)[C@@H](O)N=C3O)[C@H]1[NH+]=2
",-0.7956,0.486853809743,4.950487252272889
"Cc1cccc(C(=O)OCC[NH+](C)C(C)(C)C)c1
",1.46502,0.828480494042,3.4657771507574267
"CN1CC[NH+]([C@]2(C(=O)[O-])CCCC2(C)C)CC1
",-1.4845,0.677694137691,5.054668649415434
"Cc1ccc(F)c(C(=O)N2CCCC[C@@H]2CCN2CCOCC2)c1Cl
",3.50452,0.796536521403,2.8217941770851667
"CCCc1cc(NCc2cc(F)cc3cccnc23)n(C)n1
",3.672,0.76010133529,2.5522354450988445
"CNc1ccc(C[NH+](C)[C@H](C)c2ccc([S@@](C)=O)cc2)cc1[N+](=O)[O-]
",2.1498,0.586493066888,4.287958509237078
"NS(=O)(=O)CCNC(=O)c1c[nH]nc1-c1ccc(F)cc1
",0.2341,0.750114350558,2.603462718575406
"C[C@@H](NC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)C(=O)[O-]
",3.229,0.31432775989,3.1564701709080487
"CCC[C@@H]1C[C@@H]1NC(=O)Cc1csc(-c2cccs2)n1
",3.7189,0.858563707886,3.2271049067008915
"CN1CCO[C@H]2CN(C(=O)C[C@H](O)c3ccccc3)C[C@@H]21
",0.6515,0.904065359937,3.4320366853478106
"O=C(Nc1ccc2c(c1)OCCO2)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)n1
",3.1286,0.642197292978,2.2931350648181965
"Cc1cc2ncn(C[C@H](O)COc3ccc(C(C)C)cc3)c2cc1C
",4.21644,0.702842866589,2.641888592810286
"NC(=O)c1ccccc1NC(=O)[C@@H]1N=NC=C1I
",1.8348,0.8138916731820001,3.3789332661420426
"O=C(c1ccccc1)N1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1
",-1.4659,0.7722403416,3.34712206262814
"CS[C@@H]1CC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C2CCCC2)C1
",2.5679,0.862582247656,3.3310020264980014
"C[NH+](C)CC(C)(C)CN1CCN(c2nc(-c3ccccc3)no2)CC1
",1.0293,0.8599427866789999,3.1205331430022114
"CN(C)C(=O)N/C=C/NC(=O)N(C)C
",-2.22044604925e-16,0.6775941279800001,3.283103662615215
"Cc1cc(C)c([C@@H]2CC(=O)C=C([O-])C2)c(C)c1
",2.30256,0.7421920232610001,3.484812796572624
"NS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1
",3.607,0.612172047639,2.1614539618380224
"COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c(c2=O)SCC3)cc1OC
",3.9069,0.3833578838310001,2.5409656111549417
"COc1ccc([C@](C)(O)[C@H]2CCOC3(CCC3)C2)cc1
",3.252,0.905806941988,3.757970548669889
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2c(C)nn(C)c2OC)C12CCC2
",1.09952,0.866709234148,5.1721687237909855
"CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccccc1
",1.7785,0.872917809706,2.791008416677723
"Cc1cc(C)nc([C@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2)n1
",2.49172,0.486188033192,2.8565979665676546
"O=C(c1cc2ccccc2[nH]1)N1CCC(c2[nH+]ccn2Cc2cscn2)CC1
",3.3081,0.56875229702,3.3576916966552486
"O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1[nH]nc(C2CC2)c1Cl
",3.8189,0.829477794918,2.3805985123326843
"COc1ccc([C@@H]2CC[NH+]3CCCC[C@H]23)cc1OC
",1.6285,0.902164052024,4.3436553650835155
"COc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(C)c(C)c3)ccc21
",4.51462,0.410912234817,2.903473586419299
"CCc1nn(C)c(OC)c1C[NH+]1CCC[C@@H](Cc2noc(C)n2)C1
",0.72012,0.8573808281280001,4.653026939484212
"Cc1cc2oc(=O)cc(CN3CCC4(CC3)NC(=O)N(C)C4=O)c2cc1C
",1.92604,0.649801821641,3.058148417372765
"C[C@H](C(=O)NCCc1ccco1)n1c(=O)c(C(F)(F)F)nc2ccccc21
",2.9282,0.733008484484,2.906158263526612
"O=C(C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O)Nc1ccccc1
",0.3882,0.768844609882,4.023915083834569
"COC(=O)C1=C(C)N(C)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1
",3.7397,0.519300073786,3.1424175252168443
"Cc1csc(NC(=O)OCCCl)n1
",2.23882,0.7972250577159999,2.3530935961626724
"CCOc1ncccc1C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
",2.4227,0.8076126568800001,2.6167828789112253
"Cc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)n(C)n1
",1.81152,0.796164725297,2.205953420616513
"Cc1c(F)cccc1NS(C)(=O)=O
",1.5056200000000002,0.799022211417,1.8688664468414051
"CCC[NH+](Cc1cn2ccccc2n1)CC1CC[NH2+]CC1
",0.1026,0.798328362642,5.076986641723736
"Cc1csc(SC[C@@H](O)COc2ccccc2F)n1
",3.12262,0.821357246233,2.6918289375208
"Cc1nn(CC(=O)N(C)C2CCSCC2)c(=O)n1CCc1ccccc1
",1.94992,0.779788326543,2.5850893647235367
"COc1ccc(Cc2nn3c(=O)/c(=C\c4ccccc4OC)sc3nc2=O)cc1
",1.6669,0.504651232849,2.359012094829845
"Cc1cc(C(=O)NC2CCN(C(=O)CC(C)C)CC2)c2c(C)noc2n1
",2.6065400000000003,0.904876045778,2.425206412540584
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Cc2cccc(F)c2F)C1
",1.2805,0.8506790881309999,3.7109222666937565
"COCCNC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)cc2)CC1
",2.338,0.783619897181,2.249981905893966
"CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccnn2C2CCCCC2)cc1
",3.5376,0.78738455729,2.2429340632682346
"Cc1cc(C)nc(C(=O)Nc2nc(-c3cccc(Br)c3)cs2)c1
",4.83674,0.6683795922619999,2.1650611930921766
"O=S(=O)(NC[C@@H](O)C1CCCCC1)c1cccc2cccnc12
",2.4543,0.8797230937299999,2.690488997739348
"CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1
",4.1258,0.476993171083,2.0380866973552454
"Cc1cccn2cc(CC(=O)N3Cc4ccccc4N(C)C[C@H]3C)nc12
",3.05232,0.7064343681399999,3.0615115624620213
"Cc1cc(=O)oc(C)c1C(=O)O[C@H](C)C(=O)N1CCc2ccccc2C1
",2.3868400000000003,0.790693939737,2.749363329613788
"O=C(Nc1cccc(F)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
",3.8294,0.706229996963,1.9525150446626631
"COC(=O)[C@]1(Nc2cccc(OC)c2)CCCS[C@H]1C
",2.9344,0.857710409045,3.44729302720108
"Cc1cc(C)c2sc(N(Cc3ccncc3)C(=O)Cc3ccc(F)cc3)nc2c1
",5.22314,0.440200099521,2.337417099463764
"N#Cc1ccc(-n2cnc3ccccc32)cc1
",2.89718,0.625900634239,1.8995198126097872
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1cn(-c2ccccc2)nc1C
",3.03242,0.668273277835,2.942244781861364
"Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)c12
",2.9180200000000003,0.500227059451,3.1901064300135062
"Cc1cc(C[NH+]2C[C@@H](C)[C@H](C)C2)oc1C(=O)[O-]
",-0.37778,0.808198099401,5.340621763960758
"O=C(NCCCNC(=O)c1ccn2cncc2c1)c1cccc(Cl)c1
",2.5376,0.6651738849109999,2.366085851561257
"CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1nnc(C)s1
",4.22972,0.441348628874,3.199724465236081
"C[C@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1cccs1
",4.8739,0.600514168212,3.781048510891756
"CC[C@H](C)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]C1
",-0.2898,0.625973367341,6.151130507232157
"Cc1ccc(N2CC[C@H](NC(=O)N3CCC([C@H](C)O)CC3)C2=O)cc1
",1.90272,0.8841252444329999,3.0690758306236483
"C=CCNC(=O)[C@H](C)[NH+]1CCC(C(=O)NCc2ccc(F)cc2)CC1
",0.4275,0.639225112393,3.7166666147883087
"CC1(C)CC(=O)c2cnn(-c3ccccc3)c2C1
",3.0274,0.759175417985,2.23058556173852
"Cc1cc(C)c2c(n1)S[C@H](c1nnc([S-])n1Cc1ccccc1)[C@H]2[NH3+]
",2.37404,0.718362081822,4.3519010341525135
"C[C@@]1(C(=O)Nc2cccc(-c3nnn[n-]3)c2)Cc2ccccc2C(=O)O1
",1.6061,0.72253487636,3.6981337911522503
"Cc1cccc(N2CC[NH+](Cc3nc(Cc4ccccc4)no3)CC2)c1
",1.87392,0.76881690719,3.175915003949176
"Cn1cc(C(=O)NC2CCCCC2)cn1
",1.4826,0.805973697799,1.9831964461742209
"CN(Cc1ccccc1O)C(=O)Nc1ccc(S(C)(=O)=O)cc1
",2.4596,0.8985433516069999,1.9406276850617448
"Cc1csc(CN(C)C(=O)c2c(O)cccc2O)n1
",2.13492,0.905045709591,2.3752554524002565
"O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1
",2.2144,0.496859185397,2.6368299698206865
"C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Cl)cc1
",3.7962,0.7175292648649999,2.435604864217348
"C[C@@]12CCC(=O)N1[C@H](C(=O)Oc1ccc(C#N)cc1)CS2
",1.91768,0.620018864287,3.3081108596919897
"C[C@H]1CCC[C@@H](C[NH2+][C@@H]2CCCN(c3cccnn3)C2)C1
",1.8351,0.925876185807,4.333815767233666
"COC(=O)c1cccc(NCc2cc(Br)cs2)n1
",3.3043,0.860338129547,2.332107733684221
"CC(C)Nc1cccc(CNC(=O)[C@@H](C)c2ccsc2)c1
",3.9883,0.8172513988,2.698997799565348
"C[C@H]1CSCCN1[C@H](C[NH3+])CC(=O)N1CCCC1
",0.0467,0.808360560921,4.008195081848099
"COc1ccc(-c2nnc(SC[C@@H](O)c3ccc(C)cc3C)n2C)cc1
",3.93324,0.64470757575,2.641282613070059
"O=C(NCC(F)(F)F)[C@H]1CCCN(C(=O)NC[C@@H]2CC=CCC2)C1
",2.4428,0.767361462677,3.2740397307315945
"C[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)c2ccc3ccccc3c2)CC1
",0.8476,0.870619650061,3.5043676955181557
"CCC[NH2+][C@@H]1c2cc(OC)ccc2C[C@@H]1N1CCOCC1
",0.9666,0.890977035081,3.961458422049054
"C[C@@H](C(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)n1cccn1
",2.7710000000000004,0.8908880328159999,3.0379330327573806
"[NH3+]CC1(Cc2nc([C@@H]3CSCCO3)no2)CCCCC1
",1.609,0.921633827806,4.204780013638045
"COc1cc(C[NH3+])c([N+](=O)[O-])cc1O[C@H](C)[C@H](C)O
",0.4934,0.5895224726899999,3.757370680828664
"O=S(=O)([O-])c1ccc(N/N=C/c2csc3ccccc23)cc1
",3.2514,0.444553262691,2.7063101703735697
"CN[C@@]1(C(=O)OC)CCC[C@@H]1CCn1cc(Cl)cn1
",1.8579,0.844665714694,3.716359940625472
"CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
",2.4039,0.7624077373479999,3.0279681281762603
"Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccccc2OC(F)F)n(C)c1=O
",1.3272,0.6429951157639999,2.451846613488573
"Clc1ccc(-c2c[nH]c([C@H]3CCCN3CCn3cncn3)[nH+]2)cc1
",2.5778,0.772209028129,3.854347575884459
"O=C(NC(=S)Nc1ccc(Cl)c(C(=O)[O-])c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",2.3387,0.406271687933,2.5489802421913894
"C[C@H](C(=O)C1=c2ccccc2=[NH+]C1)N1CCN(Cc2ccccc2F)CC1
",-0.5344,0.8040574980399999,3.52800003867454
"CC1(C)CC=C2SC(Cl)=C(Cl)[C@H]2C1=O
",3.879,0.626670065154,4.4465503925782315
"C[C@H]([NH2+][C@H]1CCc2n[nH]cc2C1)c1ccc(OCc2nccn2C)cc1
",1.9041,0.7160172428630001,4.3285247085491845
"CCc1ccc(CC)c(NC(=O)[C@H](C)OCC2CC2)c1
",3.565,0.8059181448880001,2.571420544632474
"Cc1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)nc1
",4.46284,0.337591463416,2.8944678902383725
"C=CCOc1ccc(C[NH2+]Cc2csc(C)n2)cc1Cl
",2.93332,0.7915778101279999,3.318214580816538
"C=CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl
",3.2997,0.579041747862,3.834094912392188
"CC(C)(C)c1nc(C[NH+]2CCCN(C(=O)[C@H]3CO[C@@H]4C=CC=C[C@@H]4O3)CC2)cs1
",1.3364,0.81382453254,5.197101794994824
"C#Cc1cccc(N(Cc2ccco2)C(=O)c2ccco2)c1
",3.7009,0.66936483914,2.4377649437252185
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)N(CCC#N)Cc1ccccc1)OC2=O
",3.05078,0.7636783534489999,4.059475981687949
"O=C1CS[C@@]2(CCS(=O)(=O)C2)N1CCc1ccccc1
",1.3193,0.8541234192649999,3.724900884598576
"CC[NH2+]C[C@@H](c1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",1.4416,0.903762119113,4.151753554558709
"CCN(C(=O)c1nc(C2CC2)n2ccccc12)[C@@H]1CCS(=O)(=O)C1
",1.8609,0.851750162781,3.1472355304776887
"O=C([O-])C1CCC(CNc2nncs2)CC1
",0.5063,0.8457751651800001,3.069864528860037
"CCCCN(CC)C(=O)CNC(=O)c1ccc2c(c1)OCO2
",1.7937,0.8397056940880001,2.0808427120254667
"Cn1ccnc1C(=O)[C@@H]1CCC[NH+](Cc2nc(Cc3ccccc3)no2)C1
",1.0717,0.6694000511429999,4.1972426358510315
"O=C(Cc1cn(Cc2ccccc2)c2ccccc12)N1CCN(c2ccccc2F)CC1
",4.72,0.440712328223,2.081726390513776
"C[C@@H]1[NH2+]CC[C@@H]1c1nc(C(C)(C)c2ccccc2)no1
",1.8347,0.933453953274,4.1429233626551
"Cc1ocnc1CNC(=O)NC[C@H]1CCC[NH+]1CC(C)C
",0.48552,0.729487938337,4.856495735832798
"Cc1cc(/C=N/NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Cl
",3.74454,0.264261196028,2.3370859934056174
"O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1
",3.687,0.584972209625,2.817854026734473
"Clc1ccnc(C[NH+]2CCC(C[NH+]3CCCC3)CC2)c1
",0.2086,0.8345842455050001,5.082436786264972
"CC1(C)CCN(c2[nH+]c3c(cc2C(=O)[O-])CCC3)C1
",0.5892,0.796494674631,4.1695778259628336
"Clc1ccc(CNc2ccc3c(c2)OCO3)o1
",3.2738,0.894067975182,2.226773658763633
"Cn1ccc(N[C@H]2CCCC[C@H]2O)n1
",1.1355,0.753106353524,3.1350134768424396
"COc1ccc([C@H](CNC(=O)C#Cc2ccccc2)[NH+](C)C)cc1
",1.0487,0.818947445334,3.5130322549998745
"CS(=O)(=O)N[C@@H]1CCCN(C(=O)C2CCCC2)C1
",0.7168,0.838502824845,2.584011727680505
"Cc1cccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1
",4.13672,0.533749393013,2.2972401962465003
"C[C@H](O)c1csc(NC(=O)C[C@@H]2CCCCO2)n1
",2.0941,0.882149359657,3.119358882753076
"CC[C@@H](C)C[NH+](CC)CC(=O)c1ccc(Br)cc1
",2.5827,0.765957538724,4.036541244928714
"CC[C@H](Oc1ccccc1N)C(=O)c1ccc(C)cc1C
",3.92594,0.645571954767,2.539336877027921
"Cc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)no1
",4.26864,0.700855925438,2.3325991482645563
"COC(=O)C[C@H]1CCCCN1c1ccc2nnc(C(F)F)n2n1
",1.9839,0.80478835912,3.2017621338340216
"CC[C@H](CO)NC(=O)C(=O)Nc1c(C)cc(C)cc1C
",1.43746,0.7365930083869999,2.623272277051001
"CCOC(=O)c1cnc(-c2cccnc2)nc1Cl
",2.3687,0.628720288018,2.136678774408205
"Cc1nnc(NNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)nc1[O-]
",2.09234,0.497925893452,2.9263891458603624
"C[C@@H](c1cccc(-c2nccn2CCc2cn[nH]c2)c1)[NH+](C)C
",1.7214,0.733914543174,3.7984540327043814
"CC(C)COC[C@H](C)[NH2+][C@@H]1CCOc2ccc(F)cc21
",2.2738,0.870205899855,4.086406763464817
"Cc1cn(C)c(CC(=O)NCC[NH+]2CCC(C)CC2)c1C(=O)[O-]
",-1.32948,0.720025866601,4.2463441685782275
"COc1cccc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)c1
",3.5557,0.500783638779,2.955554466829448
"Cc1csc2nc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)cc(=O)n12
",0.6427,0.698540226828,2.8674498983840007
"N#C/C(=C/c1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
",4.55638,0.333032184949,2.183340496297712
"CC1(C)CCC[C@H]1NC(=O)c1sccc1C#CC[NH3+]
",1.65,0.800188881621,3.9352457735149935
"Cc1n[nH]c2cc(NC(=O)CCNC(=O)OCC(F)(F)F)ccc12
",2.48842,0.775587387199,2.4623677690249828
"CN(C)c1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c[nH+]1
",2.5698,0.892413445724,2.9332546453888164
"Cn1c(=O)n(C)c2ncc(Cl)cc21
",0.9254,0.63980550529,2.3592379917670687
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cccc(I)c2)C1
",1.0866,0.789126609356,3.9635916248345233
"C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCc1ccc(O)cc1
",2.3975,0.816567462645,2.8542375984443367
"CC(C)c1ccccc1NC(=O)Cn1cnc2ccccc21
",3.7984,0.7709348879889999,1.887096983560383
"CN(C(=O)/C=C/c1ccc2ccccc2n1)C1CCOCC1
",2.8854,0.811434786635,2.397189222571372
"O=C(c1ccc(Br)nc1)N1CCC[C@H]1c1cccnc1
",3.2164,0.781391802131,2.661771386204697
"CSc1nc2ncncc2[nH]1
",1.0748,0.652425481561,2.816390720912615
"O=C(CCc1cc([O-])no1)N1CCC[C@H](OCc2cccnc2)C1
",1.2836,0.801338949452,3.2987015891950917
"O=C(CCN1c2ccccc2Sc2ccccc21)N[C@H]1CCCc2ccccc21
",5.8732,0.5856407291260001,2.6582499244620497
"C[C@H]1CCc2sc(C(=O)Nc3cc(F)ccc3F)cc2C1
",4.4034,0.8376118704790001,2.6011923236852965
"C[C@H](Cc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1
",2.3704,0.929540974309,4.0347720294135545
"COc1ccc(S(=O)(=O)N(C)C(=O)[C@H]2C[C@@H]2C)cc1
",1.4983,0.8478419596369999,2.916050680828665
"CC(=O)N1CCCCC[C@H]1C1CC[NH+](CCS(=O)(=O)c2ccccc2)CC1
",1.5463,0.8333559843800001,3.7678639977923463
"Nc1ccc(Cn2cc(Cl)cn2)cc1
",2.167,0.770024435469,1.9680163549229055
"C[C@@H](NC(=O)C[n+]1ccc2c(c1)CCCC2)c1cccc2ccccc12
",3.8835,0.692037625227,2.8700394429741127
"Cc1ccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1I
",2.20332,0.519667354962,3.2120073826898548
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](NC(=O)C(C)C)C2)c1C
",2.1850400000000003,0.787029816047,2.7731393735698333
"O=C(Cc1ccc(F)c(F)c1)N1CC[C@@H](C[NH+]2CCCCC2)C1
",1.4246,0.899826165355,3.8148260606764097
"O=C1/C(=C\c2cc3ccccc3o2)SC(=S)N1c1ccc(F)cc1
",4.9777,0.459411746583,2.27519668358868
"CC1CCN(C(=O)c2ccccc2NCC(=O)N[C@H](C)C(C)C)CC1
",3.1313,0.8214876755930001,2.5138526348551977
"Cn1cc(-c2ccccc2)c2ncnc(Cl)c21
",3.2887,0.603814851721,2.2775931124528017
"O=C(Cc1csc(-c2ccc(Cl)s2)n1)NCc1nnc2n1CCC2
",2.9216,0.732882000439,2.632383133660348
"COc1ccc(C(=O)C[C@@]2(O)C(=O)N(C(C)C)c3ccccc32)c(OC)c1
",2.9194,0.785727357673,2.774440051468398
"Cc1ccc([C@@H](C)Nc2nn(C)c(=O)n(C)c2=O)cc1F
",1.09962,0.931606149668,2.813323614428452
"COc1ccccc1C(=O)Nc1ccc(S(C)(=O)=O)cc1C
",2.65942,0.936603725286,1.684758741802142
"CC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)N21
",1.6551,0.7444715371230001,3.3315924942958413
"C[NH+](CC(=O)c1cc(F)ccc1O)CC(C)(C)O
",-0.0004,0.66855248296,3.9478108046035816
"Cc1cc(C(=O)N2CCC[C@@H]2c2ccc[nH]2)c(C)s1
",3.67034,0.866800836948,3.029523809315672
"CC[C@H](C)c1ccccc1O[C@@H](C)C(=O)NNC(=O)c1cccs1
",3.4901,0.7694286691750001,2.8517547709152917
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1
",2.89662,0.587895811126,2.2639895729923047
"CNC(=S)Nc1ccc(Br)cc1C
",2.67372,0.7550808631550001,1.9695320577011337
"CCCN(CCC)C(=O)c1nnn(-c2nc(-c3ccccc3)cs2)c1C
",3.96142,0.610481964003,2.409426578860751
"CC(C)(C)n1cc(C(=O)O[C@H](c2ccccc2)c2nccs2)cn1
",4.041,0.647736668976,3.094147413370916
"O=C1N(Cc2ccc(F)cc2)C[C@H]2CN(Cc3cccnc3)CCN12
",2.3427,0.8586034249269999,2.734001093186624
"CO[C@@H](CNC(=O)c1cnc(Nc2ccccc2)nc1)c1cccs1
",3.3992,0.666486242734,2.7736523049885182
"C[C@H](Cc1cccs1)C(=O)NCCN1C(=O)CCCC1=O
",1.582,0.818763429419,2.8193701594088942
"Cc1c(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)oc2ccccc12
",3.1844200000000003,0.497242048541,2.182889104848277
"O=C([O-])/C(=C/c1ccsc1)c1ccccc1
",2.0386,0.759080441648,2.6197441275222464
"COC(=O)c1ccccc1NC(=O)c1nn(C)cc1Cl
",2.1124,0.883211955675,2.0197557953914385
"CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1
",4.1924,0.5243951431530001,3.0208863517768325
"CC[NH2+][C@H]1[C@H]([S@@](=O)c2cccc(OC)c2)CCCC1(C)C
",2.3334,0.907986290309,4.431104404180702
"C[C@@H]1[C@@H](c2ccccc2)OCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
",1.3879,0.593327219406,3.3234500795882145
"COc1ccc(C(=O)NCC2([O-])CCC2)c(C)c1
",1.01642,0.8769687217540001,2.562331595536655
"C[C@H]1CN(Cc2ccccc2)CCN1C(=O)NCCOC[C@@H]1CCCO1
",2.0979,0.759009430348,2.947786247010724
"C[C@]1(CNC(=O)N[C@H](C(=O)[O-])C2CCCCC2)CCCO1
",0.5535,0.7903160231749999,3.8305966484794727
"CN1CCO[C@H](CN(CCC(N)=S)c2ccccc2)C1
",1.4998,0.812951011533,2.954007530278407
"O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1[N+](=O)[O-]
",3.4732,0.657997076612,1.833671693205865
"CCCn1nc(C)c(C(=O)Oc2ccc(C(=O)NC3CC3)cc2)c1C
",3.0213400000000004,0.640351858207,2.116454580658248
"NC(=O)Nc1ccc(NC(=O)c2ccc3[nH]ccc3c2)cc1
",2.9108,0.591710031572,1.8988090714724704
"Cc1cnc(-c2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2)o1
",3.67352,0.768371174475,2.195171573373692
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1cnn(C(C)(C)C)c1
",4.03792,0.7411632989,2.6410050823304894
"CC(C)Cc1ccc([C@@H]2CC[NH2+][C@H]2C(=O)[O-])cc1
",0.0543,0.840024852881,4.235017778680678
"CC(C)C[C@@H](C[C@@H]1CCCCO1)C(=O)[O-]
",1.3578,0.700001436892,3.5979359067647247
"O=C(/C=C/c1ccccn1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
",3.7919,0.7060260064280001,2.3993379305633376
"O=C1CN(C(=O)c2cnn3cccnc23)C[C@H](OCc2cccnc2)CN1CC1CCOCC1
",1.4207,0.549288110332,3.34770077872699
"CCCc1cc(C(=O)NCc2c(CC)nn(C)c2OC)[nH]n1
",1.5967,0.820581658452,2.8628582878298854
"Cc1cc(OC(=O)[C@@H](C)Sc2nncn2C)cc(C(C)C)c1
",3.33312,0.471752405513,2.921954120413808
"COc1ccccc1[C@@H]1[C@@H]2CN(C(=O)OCc3ccccc3)CC=C2C(C#N)=C(N)C1(C#N)C#N
",3.75734,0.704569237049,3.590914121771797
"Cc1cn2c(=O)c(C(=O)N3CC[C@@H](C[NH+]4CCCC4)C3)cnc2s1
",0.20522,0.884777969931,4.2649606240732565
"Cn1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)n1
",2.9355,0.782716533662,2.153600225575799
"COCCn1cnnc1S[C@@H](C)C(=O)Nc1cc(F)ccc1C
",2.49132,0.784876803872,2.6763176035085774
"CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
",2.2061,0.797589220997,1.831800041376532
"O=C(NCCn1cccc1)c1c[nH]nc1-c1ccccc1Cl
",2.9616,0.7530024275499999,2.640329847571373
"COC(=O)c1cccc(NCc2noc(-c3ccoc3)n2)c1
",2.7283,0.720570207563,2.3775060494944498
"CC(C)(O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
",3.1148,0.729526016066,4.062788126305813
"CCSc1nnc(N)n1CC(=O)Nc1ccc(OC)c(OC)c1
",1.6282,0.74621004054,2.1625794364353723
"O=S(=O)(c1ccccc1)c1nc(NC2CCCC2)sc1Cl
",3.9838,0.880565699735,2.421449774278324
"O=C1CN(c2nc(C(F)F)nc3ccccc23)CCN1
",1.5036,0.912909293925,2.531617009966336
"Cc1cc(C)nc(N[C@H](C(=O)Nc2cccc(-n3cccn3)c2)C(C)C)n1
",3.35434,0.687427738701,2.800244417372765
"CC1CCN(C(=O)c2ccc(NCc3ccco3)nc2)CC1
",3.1588,0.928714987061,2.1323555687252185
"O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NNc1cccc(F)c1F
",1.7461,0.546577541515,2.1664452161097523
"Cc1cc2c(=O)n3c(nc2s1)CCN(C(=O)c1ccccn1)CC3
",1.85992,0.6824227777349999,2.4663318006455364
"Cc1nc(N)sc1C(=O)N[C@H](C)CCCO
",0.92452,0.7280464255940001,2.7910891133517683
"C[C@H]1CCCC[C@H]1[NH+]1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",0.9211,0.829012480091,5.294721178731017
"N[C@@H](C1=NOCC1)c1ccccc1
",1.4627,0.748572881579,3.2346201488634074
"O=C(CCc1cccs1)NCc1ccnc(-n2cccn2)c1
",2.5778,0.75901679068,2.2823534163583545
"COc1ccc(NC(=O)c2nnn(-c3ccc(OC)c(Cl)c3)c2C)c(OC)c1
",3.50722,0.663093242314,2.122067899692249
"COc1cccc(C(=O)Cl)c1C(C)C
",3.1976,0.708997369663,2.16998037779193
"CCC[NH2+][C@@H]1CCC[C@H]([NH+](C)CC(C)(C)C)C1
",0.8318,0.723992397286,5.91181419525118
"O=[N+]([O-])C1c2ccccc2Cc2ccccc21
",2.9569,0.547597760504,2.4540581046035084
"CCOc1ccccc1NC(=O)C[C@@H]1CSc2nc(C(C)(C)C)cc(=O)n21
",3.6151,0.7732973727369999,3.0095336481419963
"CC(C)/N=C(\O)CN1CCN(C(=O)c2ccc3ccccc3n2)CC1
",2.3575,0.685769548598,2.41171147452984
"Cc1noc(C)c1S(=O)(=O)N1CCc2sccc2C1
",2.09994,0.854936967919,2.4957633121747342
"CCc1cc2c(s1)SCC(=O)N2CC(=O)NCc1ccccc1OC
",3.0742,0.8316553676880001,2.4976044322763187
"CCCCC1CCC(C(=O)NC2CC2)CC1
",3.2616,0.748747294765,1.938305398425257
"COc1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)c(Br)cc1O
",4.8519,0.577928167857,2.2824579725713736
"Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc32)cc1
",4.55212,0.419858455428,2.479255550745533
"CC(C)C1CCN(C(=O)CC2(O)CCCCC2)CC1
",2.9663,0.8455281198190001,2.4820373324940377
"CCC[C@@H]([NH3+])C(=O)Nc1cc(CC)ccc1O
",1.3037,0.6827094210250001,3.2265609571077416
"CC(=O)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC[C@H](C)O
",0.5018,0.654192174219,3.9931810809522057
"CC(C)(C)c1ccc(OCCNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1
",2.1825,0.627821162629,2.1150820155383183
"COCCNC(=O)c1ccc2c(c1)OCO2
",0.7915,0.779213560019,1.7879845957496698
"Cc1ccccc1-c1cc(NC(=O)c2csc([N+](=O)[O-])c2)n(C)n1
",3.61752,0.564210887164,2.456909497445816
"CC(C)C(=O)Nc1ccc(C2(C(=O)N(C)C)CCCCC2)cc1
",3.5712,0.900418307097,2.2558650476991087
"C[C@H]1C[C@H]1C(=O)NCC1CCC(c2nc(N(C)C)ncc2-c2ccccn2)CC1
",3.6506,0.789621416241,3.370378028431377
"Clc1cccc(Cl)c1-c1cnc(C[NH2+]Cc2cccs2)s1
",4.442,0.688497074077,3.3797361803312875
"CNC(=O)c1cccc2[nH]cc(CN3CCSCC3)c12
",2.0763,0.913181023462,2.4523020022879902
"Cc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1
",2.3868400000000003,0.799207597369,2.432198878911226
"CCOc1cc(F)ccc1N[C@@H](C)C(=O)NC(=O)Nc1ccccc1F
",3.5122,0.717040480575,2.5125902526907105
"O=C(N[C@@H](CO)Cc1ccccc1)c1nc(-c2cccs2)no1
",2.1315,0.725803534024,2.7004368737439397
"O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
",3.2706,0.621777187307,2.1154262398914843
"CCOc1ccc(NC(=O)NCc2n[nH]c(=S)n2C2CC2)cc1
",2.99599,0.7023659367499999,2.2358406013762004
"CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
",3.0118,0.893633940038,2.5707639439999834
"Cc1cc(S(=O)(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)ccc1F
",2.59612,0.454207017083,2.395028236673792
"CC(=O)Nc1cccc([C@H](C)[NH2+]CCC(C)(C)O)c1
",1.4304,0.7357018462360001,3.602411742950664
"CO[C@@H]1C[C@@H](NC(C)=O)[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O1
",1.3667,0.923187223431,3.8094976159597143
"NS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Br)cc1
",2.4535,0.8376657771799999,1.8084404374082967
"CCC(=O)N1CC[C@H](c2nc(Cc3cccs3)no2)C1
",2.4478,0.867545180078,2.9251252323585426
"CCn1c(N2CCCCC2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
",4.033,0.466430151077,2.793904819319014
"C[C@H](NC(=O)C(=O)Nc1ccc(F)cc1F)c1cccc(N2CCCC2=O)c1
",2.9075,0.785515756109,2.6392561777121983
"COc1ccc2c(c1)C=C(C(=O)N(C)c1cccc(C#N)c1)CO2
",3.00568,0.86280440097,2.49915904833391
"COC(=O)C(C)(C)[C@H]1CCC[NH+](Cn2ncn(-c3ccccc3)c2=S)C1
",1.85489,0.644391701551,4.403622248896365
"Cc1ccc(NCCNC(=O)C2C[C@H](C)O[C@H](C)C2)n[nH+]1
",0.93582,0.803707403125,4.381440896560326
"O=C(CN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CC[NH2+]CC2)C1=O)NC1CC1
",0.4251,0.611372968067,3.743065630187671
"Cc1nc(COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cs1
",3.99472,0.61394413929,2.1033502481570228
"CC(C)(Nc1ccc(Cl)cc1)C(=O)[O-]
",1.2804,0.830917288057,2.5354252842368368
"CCN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1
",2.4661,0.722765386726,2.2660469102641887
"CN(C)S(=O)(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1
",-1.2383,0.722381690945,2.7292554057281766
"Nc1ccc(OC(F)F)cc1Cl
",2.5236,0.7318180897840001,2.067468965253992
"CC(C)(C)N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S
",2.0498,0.619233703266,2.8838677962563457
"Cc1ccc(NCc2ccc(C(C)C)cc2)c(C)n1
",4.43394,0.834952084583,1.9094622962095684
"CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Oc2ccccc2)cc1
",3.6475,0.720232414402,2.027967929278047
"COc1ccccc1OCC(=O)N1CCC[C@@H](c2cc(C(F)F)n3ncnc3n2)C1
",2.8555,0.609036624897,3.0814445455180133
"Cc1cc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)on1
",3.67512,0.6714964981880001,2.693654354741769
"Cc1nc(NCC2([O-])CCC2)c2cc[nH]c2n1
",0.96122,0.836516273953,3.33892523568671
"CCCCS(=O)(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C
",1.2149,0.886759292525,2.8902760869559234
"Cc1ccc(O)c(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c1
",3.01786,0.885652878599,2.921614322179256
"CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
",3.1134,0.720417434481,2.3855514599827643
"O=C1CCCCN1CC1CCN(c2nc(C3CC3)ns2)CC1
",2.6444,0.8526125782840001,2.647032251417526
"Cc1noc(C)c1COc1ccc(C(=O)N2CC[NH+](Cc3nc(-c4ccsc4)no3)CC2)cc1
",2.52284,0.43331419673,3.3986622113041367
"CSc1nc2ccc3nc([N-]S(=O)(=O)N4CCC[C@@H](C)C4)sc3c2s1
",4.6098,0.557971565255,4.036649865059164
"CCOC(=O)c1ccc(NCc2ccc(N3CC[NH+](C)CC3)nc2)nc1
",0.6001,0.752757842013,3.1719734894636615
"C[C@H](Oc1ccc(Cl)cc1Br)C(=O)NNC(=O)c1ccc(Cl)cc1Cl
",4.6378,0.616984190691,2.507073537865232
"CC(C)(C)Cc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1
",2.5391,0.890519295408,2.3558013114353717
"CC(C)[C@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)c1nc2ccccc2[nH]1
",2.8602,0.700918658566,3.3970311749190163
"C[NH+](C)[C@H]1CCCN(C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)C1
",0.8168,0.8964594004359999,3.5754184772727715
"N#Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)c1
",2.86098,0.880402429744,2.542867768634464
"O=C1/C(=C/c2cccnc2)Oc2c1ccc1c2CN(CCc2ccc(F)cc2)CO1
",4.2315,0.58702213944,2.675793438332596
"O=C(Cn1c(-c2ccccn2)nc2ccccc21)N/N=C/c1ccc(Cl)cc1
",3.902,0.401629329138,2.180767582186114
"Cc1ccc(N2CCC[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C2)cc1
",3.30202,0.6729304267899999,2.355812595286684
"O=C(NCCc1ccc(Cl)cc1)[C@H]1CC(=O)N(C2CCCCCC2)C1
",3.57,0.7940647480609999,2.4722677686344627
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+]C[C@H]([C@@H]1CCOC1)N1CCOCC1
",1.5717,0.815664961499,4.0500374073671965
"CCC[NH+](C)[C@H]1CC[C@](NC)(C(=O)OCC)C1
",-0.0151,0.663418006429,4.97023961331138
"C#CC[NH+](CC(=O)[O-])[C@H](C)[C@@H](C)O
",-2.9763,0.468212038302,5.966945192546843
"O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCCc2ccccc21
",3.5793,0.594655769686,2.396306781986341
"COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12
",2.0226,0.875459061171,1.984011269274669
"CCN1CCO[C@@H](C[NH+]2CCCC[C@@H]2CC(C)=O)C1
",0.1236,0.7901960278389999,4.773524316132465
"COc1ccc2cc(C(=O)[C@H]3CCC[NH+](Cc4cn(C)nc4C)C3)ccc2c1
",2.56812,0.692923921781,3.9914979358129647
"CCC(=O)c1cccc(C(=O)Cl)c1
",2.6583,0.5482775492549999,1.9328120577011347
"CCn1nc(C)c2nc([C@@H](C)Cl)n(-c3ccn(C)n3)c21
",2.58362,0.695576250086,3.6354496355415664
"CC[C@H]1CN(C(=O)c2n[nH]c(C3CC3)n2)CCO1
",0.9331,0.878873627852,3.2012071846940784
"O=C(N[C@H]1CC[NH2+]C1)c1ccc(OC(F)F)cc1
",0.3535,0.835989507359,3.557867818178241
"O=C(CNCc1ccccc1)N1CCO[C@@H](C(F)(F)F)C1
",1.5659,0.926049696194,2.734120094219847
"COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2c(C)noc2C)cc1OC
",3.66224,0.483465000538,2.9426532304454853
"Cc1cc(NC(=O)C[C@@H]2CSc3nccc(=O)n32)no1
",1.2153200000000002,0.8656541338200001,3.2239808096306346
"CCOC(=O)CN(C(=O)[C@H]1C[C@@H]1C)c1ccc(F)cc1
",2.3778,0.777879724062,2.86709650705456
"CC[C@H](CNC(=O)c1ccc(CNC(N)=O)cc1)[NH+]1CCc2ccccc2C1
",1.0045,0.584753546624,3.837166974274505
"N#Cc1cccc(CNC(=O)c2cn(Cc3cccnc3)nn2)c1
",1.52308,0.776421546225,2.2196075292647444
"Cc1sc(NC(=O)c2cc3ccccc3s2)c(C#N)c1C
",4.70362,0.712137027209,2.266759135425652
"CN(C)C(=O)CC[NH2+]Cc1cnc2cnc(Br)cn12
",0.0335,0.81056416462,3.9604982904040513
"CCOc1ccccc1NC(=O)[C@@H]1CC(c2ccccc2)=NO1
",3.217,0.908030321874,2.430364543089519
"CCc1ccc(CCNC(=O)Nc2nnc(CC)s2)cc1
",3.0271,0.852320609868,2.019214389662938
"CS[C@@H](C)c1cccc(NC(=O)CSCc2ccncc2)c1
",4.3775,0.782361376618,2.7074484061280923
"Cc1cc([C@@H](O)CCNC(=O)c2ccccc2Br)c(C)o1
",3.51244,0.8459325505609999,2.711031571988133
"CSc1ccccc1NC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
",2.7435,0.784798019386,3.961698462369221
"Cc1c(C(=O)NCCCOc2cccc3cccnc23)cnn1-c1ccccc1
",3.92782,0.472399020371,2.111605916996337
"COC[C@@H](C)N1CCN(C(=O)c2ccc(-n3nc(C)nc3C)cc2)CC1
",1.67684,0.8212508377,2.7419763959994565
"CC(C)CC[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1
",1.5599,0.7070096255730001,3.606457326584517
"CSc1cccc(NC(=O)[C@H]2CC=CCC2)c1
",3.7033,0.633347413529,2.6129348018964933
"COC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
",3.4463,0.690866849377,2.8197858749093765
"CCOC(=O)CC[C@H]1CCCN(C(=O)c2cn(C)nc2C(C)(C)C)C1
",2.9131,0.760320786223,2.9460678817566333
"CCOc1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
",4.9638,0.602844066413,3.055466774521756
"O=S(=O)(/N=C(\[O-])C[C@H]1CCOc2ccccc21)C1CCCC1
",1.974,0.630339444103,3.655859395139082
"OC[C@@H]1CCCC[NH+]1Cc1nnc(-c2ccc(Cl)cc2)o1
",1.3197,0.904013589683,4.187566114356746
"Cc1ccc(NC(=O)CC/C=C/c2ccccc2)cc1C(N)=O
",3.5260199999999995,0.836745562183,1.9562910155773832
"CN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1
",4.0157,0.719209847665,2.87684523552568
"Cc1ccc(N2C(=O)C=CC2=O)c([N+](=O)[O-])c1
",1.33262,0.442193483304,2.3615622340144693
"Cc1cc(=O)n(CC(=O)N2CCCC2)c(-c2cccc(Cl)c2)n1
",2.49452,0.8670292491380001,2.1304862818495742
"COc1ccc([C@@H]2[C@H](C(=O)NCc3ncn(C)n3)CCC(=O)N2C)cc1
",1.0496,0.8756831219850001,3.3521775702873033
"O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCC(OCc2ccc(F)cc2)CC1
",4.2087,0.5416941011899999,2.1782846662914626
"CC1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)CC1
",4.575,0.7172934215219999,1.798705082330489
"O=C(NNC(=O)c1cc2ccccc2o1)C(=O)NC1CC1
",0.4724,0.5632781916080001,2.154053789923696
"Cc1nc([C@@H](NC(=O)[C@@H](C)c2ccsc2)c2ccccc2F)no1
",3.58792,0.748198115291,3.470844360298692
"C[C@H]1C[NH+](CCC(=O)[O-])C[C@@H]1C
",-1.7029,0.583388612044,5.927221952558139
"Cc1ccc(NC(=O)C[C@H]2S/C(=N/CCC(C)C)NC2=O)cc1
",2.95732,0.832705519008,3.1855813054316537
"CN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1(C#N)CCCCC1
",3.92718,0.6843572023800001,2.611318269530331
"Cn1cc(C[NH2+]Cc2ccccc2CS(C)(=O)=O)c(-c2ccccc2)n1
",1.8953,0.694826501948,3.0305556848898565
"Cc1ccc(C(=O)NC(C)(C)C#N)cc1Br
",2.7895,0.900288985581,2.290342980842839
"CCOC(=O)C1(O)CC[NH+](Cc2cc[nH]n2)CC1
",-1.1174,0.626310208443,4.514163842281507
"C[C@](O)(CNC(=O)Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1
",3.3362,0.582200205915,2.7193462821491963
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@H](Oc2cccc(F)c2F)C1
",1.092,0.8656835097050001,4.169220418465062
"COc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccccc1S[C@H](C)CC#N
",5.4584800000000016,0.640159221199,3.108346974274503
"CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
",1.7052,0.897565602338,3.1147058049793066
"C[C@@H](OC(=O)Cn1nnc2ccccc21)C(=O)NCc1ccccc1
",1.6794,0.6968212854539999,2.396885076326772
"Cc1occc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1
",4.55044,0.730701351273,2.267042176819988
"CN1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O
",2.2694,0.644744160933,1.8017533820006515
"CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",2.5603,0.896240859246,2.6787030077765093
"COC(=O)C[C@@H](c1ccccc1C1CC1)C(C)(C)[NH3+]
",2.2312,0.829390502333,3.3379963583352783
"CC[NH+]1CC[C@@H](N(C)C(=O)COc2cccc(C)c2)[C@H](C)C1
",1.14542,0.8964813851860001,4.266605413275158
"O=C(c1ccccn1)N1CCC([NH+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1
",-0.1601,0.807872220697,4.032736974274503
"C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2c(F)cccc2F)n1C
",3.4542,0.528159821092,2.717367060747158
"C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCC1=c2ccccc2=[NH+]C1
",-1.3848,0.546071683223,3.781850160007669
"COC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1C(C)=NC3=C1C(=O)CCC3)C2
",1.1097,0.749772127668,3.5103620651248533
"C[NH+]1CCN(CCOc2cccc(N)c2)CC1
",-0.5221,0.718953847792,3.3769212129237585
"O=C(CCNC(=O)[C@H]1CCC[NH+]1Cc1ccccc1)Nc1ccccn1
",0.7739,0.6997907210459999,3.8028317935694274
"CNc1cc(F)nc(N/C([O-])=N/S(=O)(=O)c2ccccc2C(=O)OC)n1
",-0.0389,0.323943721719,3.1232021871884705
"Cc1c(Br)cccc1C(=O)NCCC[NH+](C)CC(F)(F)F
",1.95442,0.7441297549,3.7392134495932874
"Nc1cc(C[NH+]2CCCC[C@@H]2CCO)ccc1O
",0.2942,0.469919702533,4.600856620309638
"CS(=O)(=O)c1snnc1C1CCN(C(=O)c2ccco2)CC1
",1.5544,0.84849751715,2.714753133861695
"C=CCN(Cc1cccc([N+](=O)[O-])c1)Cc1cc(F)c([O-])c(F)c1
",3.1348,0.437413801739,2.8593034333606475
"NC(=O)c1ccccc1NC(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)n1
",3.7917,0.489946890112,2.0086338348281942
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)[C@H](C)OC)C1
",1.4591,0.733651782771,3.3123829885209717
"COCC[NH2+]Cc1cn(C)nc1-c1ccc(C)c(F)c1
",1.24442,0.817681604262,3.298429806380449
"O=C1O[C@H](/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21
",4.3194,0.586589829863,3.083452978974602
"CCOC(=O)c1ncsc1NCc1ccccc1
",2.9319,0.834184349448,2.085600041376532
"Cc1cc(CN(Cc2ccccc2)C[C@@H](O)c2ccco2)on1
",3.3118199999999995,0.712129944858,2.803038940334064
"CC(C)(NC(=O)c1cc(C2CC2)nc2ccc(F)cc12)c1nccs1
",4.3729,0.7238812700020001,2.6485703570557644
"Cc1c(C(=O)Nc2ccc(N3CCOCC3)cn2)oc2c(F)cccc12
",3.3642199999999995,0.765414161329,2.360529797155968
"C[NH+](C)[C@@H](CNC(=O)Cn1ccnc1)c1ccccc1
",-0.1149,0.795123930652,3.569670688173144
"CC(C)(C)N1C[C@@H]([NH2+]Cc2c(F)cccc2F)CC1=O
",1.4276,0.904114822297,3.9347034816954114
"O=C(COc1ccc(I)cc1)N[C@H]1CCOc2ccc(Br)cc21
",4.0725,0.636648819603,2.6345589278092767
"Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)cc1
",5.27284,0.3728190770400001,2.4217912965046478
"C[C@H](CS(C)(=O)=O)N(C)C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",2.3313,0.789661512092,3.662104680094471
"COc1ccc(OC)c(CN(C)C(=O)c2ccc(O)c(Cl)c2)c1
",3.335,0.893502546944,1.9460848279188896
"CN(C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)[C@H]1CCN(c2ccccc2)C1=O
",4.2081,0.6134696395579999,2.5600328735159628
"O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(Cl)cccc2Cl)cc1
",3.0771,0.456265779313,2.9508523894448224
"Clc1ccc(Br)cc1N[C@@H]1CCOC2(CCOCC2)C1
",4.2426,0.820883367656,3.5438415658773703
"CCC(C)(C)NC(=O)N[C@H](CS(C)(=O)=O)c1ccccc1
",2.2601,0.847619640404,2.7513991638790003
"Cc1nn(C)cc1CN[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",2.44352,0.934975935443,3.3369812218164423
"COc1ccc(C)cc1[C@@H](O)Cc1cccc(F)c1F
",3.55792,0.904044192757,2.444871733443664
"COc1ccc([C@H](O)[C@H](C)NC(=O)c2ccc(C)s2)cc1
",2.91702,0.885039551762,2.7818425460652314
"O=C(NCCc1ccccc1[N+](=O)[O-])N1CCCC[C@H]1CN1CCOCC1
",2.0336,0.609153615999,2.7655598019881498
"CC(=O)Nc1ccc(S[C@H](C)C(=O)NNc2c(C)cc(C)cc2C)cc1
",4.19416,0.505113311388,2.66922443470588
"COCc1nnc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)o1
",0.1528,0.785408215804,2.931644697336885
"Nc1cc(CCCNC(=O)c2ccncc2)nn1-c1ccccc1
",2.2121,0.683523545533,2.1828123644295783
"O=C([O-])CCc1ccc(S(=O)(=O)NC2COC2)cc1
",-0.9538,0.7620821349770001,2.6036557482582445
"O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
",5.0104,0.560191922622,2.6306874484851352
"Cc1ccc(CNC(=O)c2cccc(OCc3cscn3)c2)cc1
",3.96052,0.7145598949590001,1.9525903864076015
"CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1
",3.4796,0.8882134170229999,1.5059693049171765
"Cc1ccc(-c2cc(C(=O)Nc3nnc(C(C)C)s3)n[nH]2)c(O)c1
",3.3179199999999995,0.66198756925,2.5676787282150464
"COc1cccc([C@@H](O)C[NH+]2CCC(C)(C)C2)c1
",1.0434,0.848620752429,4.260782701757601
"CCCC[C@@H]1SC(N/N=C/c2c(O)ccc3ccccc23)=NC1=O
",3.6571,0.6257248474270001,3.0384703230699124
"C[C@@H]1CC[NH+](CCCN2C(=O)NC(C)(C)C2=O)[C@H](C)C1
",0.4102,0.749742881991,4.761586039794257
"CO/N=C/c1ccc(C(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)cc1
",2.0327,0.610072964643,4.06747884923887
"O=C(Cn1cnnn1)Nc1ccccc1OC(F)(F)F
",1.2104,0.924727100635,2.2399432679189104
"CCn1cc[nH+]c1[C@@H]1CCCN(c2cnc3ccccc3n2)C1
",2.6493,0.744490801288,3.70189216516016
"CC(C)Cc1cc(CN2CCC[C@@H]([NH+]3CCc4ccccc4C3)C2)n[nH]1
",2.2138,0.867036147359,4.306494749035016
"N#C[C@H]1C(=N)C(C#N)(C#N)[C@H](c2ccccc2OCc2ccccc2Cl)[C@H]2COCC=C12
",4.7821099999999985,0.653814019424,4.045113784488247
"Cc1cc(C[C@@H]2COC[C@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2)on1
",2.32292,0.909316035379,4.16103847794575
"Cc1cnn(CC[NH2+]Cc2nnc(C3CC3)o2)c1
",0.21552,0.760276897842,3.722441757352861
"O=C(S[C@H]1CS(=O)(=O)C[C@@H]1Cl)c1ccc([N+](=O)[O-])cc1
",1.8726,0.478256069962,3.610632404490457
"CCCCCC(=O)Nc1ccccc1S(=O)(=O)N1CCOCC1
",2.2263,0.774403460239,1.9429774061099288
"Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F
",0.35172,0.723950377915,2.1122423556236587
"CCS[C@H]1CC[C@H]([NH+](C)Cc2c[nH]nc2-c2cccs2)C1
",2.8271,0.851376666119,5.0649461052721465
"N=C1C(=O)C(=O)[C@H]1N1CCC(O)(c2ccccc2)CC1
",0.51017,0.7839932923649999,3.192345514662445
"COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O
",4.93432,0.404356205486,2.830729281600089
"COc1ccccc1/C=C/C[NH+]1CCN(c2nccnc2C#N)C[C@@H]1C
",1.1636799999999998,0.887674673228,4.267975842152424
"CN(Cc1ncn(-c2ccccc2)n1)C[C@H]1CCC[NH+](C)C1
",0.6238,0.896084538326,4.219963123337058
"O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(-n2ccnn2)cc1
",2.3899,0.7915047987289999,2.4921882936838924
"C[C@H](NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O)c1ccccc1
",2.4822,0.425328986447,2.600012797986299
"Cc1cc([C@H](C)[NH2+]Cc2nc3c(s2)CCC3)c(C)o1
",2.66624,0.929750735507,4.0576571426490045
"Cc1ccc(C)c(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1
",2.90674,0.777007559489,2.4554303570557643
"O=C(CN1CCCCCC1=O)Nc1cccc(-c2ccn[nH]2)c1
",2.4178,0.909855256323,2.2033225513894483
"CC1(C)CC[C@@H](CN2CCOCC2)[C@@H]1O
",1.1157,0.7554766588349999,3.3814262846794936
"CC1(C)CCCC[C@@H]1[NH2+]CCc1ccccn1
",2.1563,0.8511100365340001,3.829921301111563
"NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
",1.966,0.7751636507100002,1.9904252661816493
"C[C@H](C[NH2+][C@@H]1CCCCC1(C)C)C(N)=O
",0.64,0.720060949859,4.52682447149268
"CNC(=O)c1nc2c(s1)CN(C)CC2
",0.4906,0.7500039730329999,2.6066024791832625
"COC(=O)C(C)(C)[C@H]1CCCN(c2cccc(F)c2[N+](=O)[O-])C1
",3.1495,0.476499442074,3.0762569878137866
"O=C(NCc1cccnc1-n1ccnc1)c1ncoc1C1CC1
",2.0627,0.7828783618619999,2.74054712084984
"CCc1ccccc1NC(=O)NC[C@H](O)c1c(Cl)cccc1Cl
",4.4109,0.7137516436229999,2.5210546227393458
"C[C@@H](CC(=O)NN)Sc1ccncc1
",0.9422,0.34144637201300004,2.9896783311677098
"CCc1nnc(N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)o1
",2.5987,0.880115562218,2.8389342245080265
"CNC(=O)c1cc(NC(=O)CCc2nnc(-c3ccc(C)cc3)o2)ccc1Cl
",3.62932,0.643286636223,2.086529842617873
"Cc1ccc(NC(=O)N[C@@H](C)c2nnc3ccccn23)cc1-n1cnnn1
",1.89612,0.5756470457689999,2.9547160150059018
"C[NH2+][C@H]([C@@H]1CCC[C@H](S(C)(=O)=O)C1)[C@@H]1CC[C@@H](C)C1
",1.5878,0.861456845063,4.804130852339738
"CCn1nc(C)c(NC(=O)N2CCC3(CCC3)C2)c1C
",2.92774,0.894616589864,2.9431797054716355
"C[C@@H](NC(=O)c1ccoc1)C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1
",1.5628,0.7819092231970001,3.031684262578733
"C[NH+](C)CCN(Cc1cccnc1)C(=O)Nc1cccc(Cl)c1
",1.9136,0.853258169604,2.8885078203111116
"CC(C)c1ccc(NC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1
",4.6156,0.687708637142,2.655233283769526
"CCC[C@H]1CN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CCO1
",1.5216,0.8094589769580001,2.6313361045305026
"CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccnc(Cl)n2)C1
",2.9414,0.8426594054790001,2.8289888664178413
"CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
",4.7989,0.74145487466,2.674973778885839
"Cc1ccc2c(c1)[C@H]([NH2+]C(C)C)[C@@H](C)[C@H](C)S2
",3.13822,0.841389454894,4.581659345752851
"CCC[C@H](C)NC(=O)[C@@H]1CCCN(Cn2c3c(sc2=O)CCCC3)C1
",2.7629,0.838591146857,3.34676192255988
"CCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(SC)cc2)C1
",2.6777,0.64654299562,2.4607195727074607
"O=C(c1ccncc1)N1CCCC[C@@H]1c1ccc(F)cc1
",3.5881,0.823118009674,2.3146838918559425
"Cc1ccc(S(=O)(=O)CCC(=O)N2CCCCC[C@H]2c2cccn2C)cc1
",3.64122,0.76503329892,2.7491211380205383
"NNC(=O)C1=NN=C(c2ccc(Br)s2)C1
",1.0493,0.490743762292,3.2745276242984227
"Cc1cc(C)c(C[NH+]2[C@@H]3CCNC[C@H]2CC3)c(-n2cccn2)c1
",1.39834,0.907872907555,5.344339982771118
"C/C(=N\NC(=O)CSC1[NH+]=c2ccccc2=[NH+]1)c1ccccc1
",-2.3422,0.450975814881,3.6599379360048316
"Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(F)cc3)cc12
",2.8527400000000003,0.5409118349409999,3.038406565856423
"COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)cc1C
",-0.37838,0.805663359315,4.4485062895459135
"O=c1[nH]c(CSc2nncs2)nc2ccc(Cl)cc12
",2.7203,0.7494800797040001,2.5666525798881534
"Cc1ccc(CNC(=O)CSc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1
",1.34912,0.678676663653,2.289584423376482
"COC(=O)[C@H]1CCN(C(=O)C2CCCCCC2)c2ccccc21
",3.6503,0.601662793319,2.6501736131239606
"CC[C@@H]1CCC[C@](C[NH3+])(Cc2nc(C)c(C)s2)C1
",3.1309400000000003,0.8824293156540001,4.101491009449909
"CC(=O)N(C)CC(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1
",2.5775,0.899882842055,2.305969772973833
"CCCCNC(=S)Nc1ccccc1CC
",3.3355,0.594437087097,1.7740653984252557
"CC(=O)c1cccc(OCC(=O)N[C@@H](C)c2ccc(C)c(F)c2)c1
",3.59292,0.803524457905,2.3092603504338514
"Cc1ccc2c(CC(=O)NCCCNS(C)(=O)=O)coc2c1
",1.33922,0.7606228557879999,2.2613654757239576
"NC(=O)c1ccc(NC[C@@H]2CCC[C@H]2CO)nn1
",0.396,0.716932639797,3.2758149913503605
"COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(C)(=O)=O)cc1Cl
",3.67856,0.766246551243,2.1729778849149444
"Cc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
",2.67904,0.665983734624,2.178533889532865
"FC(F)(F)c1cccc(C2(C[NH2+][C@H]3CCOC3)CCOCC2)c1
",2.1059,0.921277965939,3.8894610257113738
"CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccs4)s3)CC2=O)cc1
",3.9348,0.6825982287479999,2.7904615771360777
"O=C(Nc1cccc(Cn2cccnc2=O)c1)N1CCN(CCOc2ccccc2)CC1
",2.5201,0.6185661796090001,2.2177943119540373
"C[C@@H](CCc1ccco1)[NH2+]C[C@@H]1Cc2ccccc2S1
",2.8811,0.878561128179,4.0924216265678135
"Cc1nn2ncc(C(=O)NCC3CCC(C(=O)Nc4ccccc4)CC3)c2[nH]1
",2.54072,0.631439610544,2.6899083993635173
"COc1ccc(-n2nc(C)c3c4c(cnc32)C(=O)N(c2cccc(C(F)(F)F)c2)C4=O)cc1
",4.55692,0.407506306132,2.486151413291095
"Cc1ccc(CN2C(=O)/C(=C/C(=O)NCc3ccco3)Sc3ccccc32)cc1
",4.427219999999998,0.611921584834,2.3477044819607844
"CNC(=O)c1cccc(NC(=O)N[C@@H](C)c2ccc(C)c(F)c2)c1C
",3.68484,0.770658480818,2.4157683342453207
"CC(=O)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1
",3.4739,0.700745680152,2.058586626120688
"Cc1cccc(N2C[C@@H](C(=O)OCC(=O)N3CCc4ccccc43)CC2=O)c1C
",2.78884,0.746186341651,2.69152671664321
"COc1cc([C@H](C)[NH2+]C2C[C@@H](C)O[C@H](C)C2)ccc1SC(F)F
",3.5903,0.779792885822,4.44852833239497
"c1ccc(Oc2ncccn2)cc1
",2.2689,0.697952089052,1.731289454150838
"COc1ccc(NC(=O)CC[C@@H]2CCC[NH+](C3CSCCSC3)C2)c(C)c1
",2.8658200000000003,0.752498557815,4.258180835236844
"O=C(c1ccncc1)N1CCN(CCc2c(F)cccc2Cl)CC1
",2.8746,0.846367085243,2.046664911013428
"CC1(C)NC(=O)N(C[C@H](O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O
",-1.5176,0.583314373561,3.424603881155675
"COCC[C@@H](C)C(=O)N(CC(F)(F)F)c1ccccn1
",2.6495,0.805709800231,3.028770148362079
"COc1ccc(NC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c(OC)c1
",3.2366,0.464384566293,2.364147203089089
"Cn1cc(C(=O)NC2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)cn1
",0.7062,0.725744896583,3.180612783617
"C=CC[NH2+]CC(=O)N1CCCC[C@@H]1C(=O)NC
",-1.1371,0.496340572711,3.894496985002141
"Cn1c(C(=O)NCCOc2ccccc2)cc2cnc3[nH]ccc3c21
",2.8634,0.547199442596,2.409972837862627
"Cc1ccc(S(=O)(=O)[C@H]2CCCC(C)(C)[C@H]2[NH3+])c(C)c1
",2.26634,0.911612837747,3.7528999419844102
"CCNC(=O)NC(=O)[C@@H](C)N[C@](C)(C(=O)[O-])C(F)(F)F
",-1.1189,0.626859741091,3.896501225003277
"CCC1(CC)[C@@H](NC(=O)[C@@H]2CCOC2)[C@@H](C)[C@@H]1OC
",1.9788,0.834362175913,4.270081375563739
"COc1ccc(N2CCN(C(=O)C3CCCC3)[C@@H](C)C2=O)c(OC)c1
",2.4577,0.839797786832,2.6512387027003967
"O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(CCc2ccccc2)s1
",3.0521,0.559085051585,3.1400158304480015
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cc2c(cc1Cl)OCCCO2
",3.65854,0.845528516557,3.0399180433597373
"O=C(/C=C/c1ccccc1)Nc1ccc(O)cc1C(=O)[O-]
",1.4076,0.661889404705,2.3513239333396
"O=Cc1c(-c2cccnc2)[nH]c2ccccc12
",3.0424,0.669546178099,2.1423370433790168
"O=C(CCc1ccccc1)Oc1ccc(O[C@@H]2CCCCNC2=O)cc1
",3.2723,0.6287156839810001,2.5912999692899032
"Cc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2cccc(Cl)c2)cc1C
",4.75966,0.623492280427,3.1063117990139753
"CCOCc1ccc(CNC(=O)N(C)Cc2ccc(F)cc2)cc1
",3.7038,0.817392704259,1.8755038447139984
"COc1ccc2nc(N3CC(C(=O)NC4CC4)C3)sc2c1
",2.0197,0.943296520174,2.184168001136211
"C[NH2+][C@@H]1CC[C@@H](C)C[C@H]1Sc1cccc(F)c1
",2.6682,0.873679459803,4.29968330060235
"C[S@](=O)Cc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1
",3.0622,0.7319830298890001,2.5818735378652318
"C[C@@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCCCO2
",4.1306,0.759413528826,3.089172427867272
"CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1c(F)cccc1F
",4.6449,0.8195858004819999,3.650362086011837
"Cc1ccccc1OCC(=O)NNc1cc(C#N)cc(Cl)n1
",2.4372,0.653083670646,2.349520627658221
"C[C@H](O)CN1CCN([C@H](C)c2ccc(F)c(F)c2)CC1
",2.0242,0.920646787825,2.8668828473808996
"O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1ccccc1C(F)(F)F
",2.8277,0.836662502291,2.2453450387610983
"O=C(NCC[NH+]1CCCCC1)N1CCC[C@@H]1CN1CCOCC1
",-0.4386,0.748074094063,4.001691938915817
"O=C(Nc1cc(F)c(N2CCCC2)c(F)c1)[C@H]1C[C@@H]1c1cccnc1
",3.7022,0.8949699141130001,3.019546050403868
"Cc1c2c(C(F)(F)F)cc(=O)n(CCC(=O)Nc3ccc(F)c(Cl)c3)c2nn1C
",3.88352,0.617798104078,2.612426459982764
"CCc1nn(C)cc1NC(=O)N1C[C@H](c2ccccc2)C(C)(C)C1
",3.64,0.911468316613,3.1938784696280913
"CC(C)(C)OC(=O)N1CCOC2(C[NH2+]C2)C1
",-0.4305,0.63626197438,3.9861635319564206
"[NH3+]Cc1ccc(C(F)(F)F)nc1OCc1ccco1
",2.0143,0.931078708,3.0525223832922954
"COc1ccc(CNC(=O)N[C@H]2CCCC[C@H]2CO)c(OC)c1
",2.0541,0.752179104328,2.8321621019939567
"Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl
",4.0994199999999985,0.753811671411,3.0734290541844262
"CNC(=O)C[NH+](C)Cc1nc(-c2ccc(OC)cc2F)oc1C
",0.55842,0.831070238608,3.71035493180528
"CO[C@@H](C[NH2+]CC(N)=O)c1ccccc1
",-0.5772,0.685172989166,3.718140585327671
"Cn1cccc1C(=O)NCc1cc2n(n1)CCCN(C(=O)C1CCC1)C2
",1.6840000000000002,0.914342740655,2.654421173455344
"CC(C)(C)C(=O)Nc1nnc([C@@H]2CCCO2)s1
",2.3742,0.881423093879,2.9945765267370015
"CC(=O)[C@H]1C[C@H]1c1ccc(N(C)C)cc1
",2.4451,0.7514612357780001,2.7794019480405208
"Cc1c(C(=O)Nc2cccc(C#N)c2)sc2nc3n(c(=O)c12)CCCCC3
",3.6168,0.718810964996,2.4149920957041555
"Cc1cccc2nc(C(=O)N3CCN(CCc4ccccc4)CC3)cn12
",2.64322,0.7252503921960001,2.12624993480779
"COCC[NH+](C)CC(=O)Nc1c(C)cc(C)cc1Cl
",1.05644,0.831803739023,3.7686524669325636
"COC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(C)C(=O)C(C)C)c1C
",2.10374,0.669795402992,3.0044049995346866
"CC[C@@H](C)CN(CC)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",3.4274,0.853852025819,2.677584079706559
"CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc2c(c1)OCO2
",3.88634,0.572922717985,2.91451733578017
"Cc1ccc2cccc(NC(=O)C(=O)N[C@@H](C)C[NH+]3CCC[C@H](C)C3)c2n1
",1.30122,0.7194499651649999,4.275003358737467
"O=C(Nc1ccc(F)cc1)[C@H]1C[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12
",3.0066,0.828237996984,4.0043393166079335
"Cc1sc(C(=O)N(C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc1[N+](=O)[O-]
",2.00242,0.616460094228,3.62272069130788
"C[C@@H](Sc1nnnn1-c1cccc(F)c1)c1nc2ccccc2c(=O)[nH]1
",2.8912,0.552776263393,2.872314098844557
"Cc1cc(C)cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
",3.27664,0.415625500977,2.804694851601486
"COC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1
",2.35422,0.412327163128,2.1320282791031406
"COC(=O)c1cc(C)ccc1NC(=O)c1cccc2ncccc12
",3.58212,0.730503442761,1.8224425324968063
"O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)c1c(F)cccc1F
",3.0122,0.8189341284389999,2.0302335062011245
"C[C@@H]1CCC[C@H](CNc2ccc(C(=O)N(C)C3CCOCC3)cc2)C1
",4.1758,0.837214477119,3.0229922042500217
"C[C@H](C(=O)NCCNc1ccccc1[N+](=O)[O-])n1cnc2ccccc21
",2.7338,0.384254739925,2.6710313129817718
"CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2cccc3cnccc23)CC1
",2.299,0.849192617967,2.5818060557344022
"COC[C@H](NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)C(N)=O
",1.154,0.797712982595,2.7627176035085768
"CC[C@H](C)C(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
",4.8885,0.7549076114899999,2.6154824155175067
"CS(=O)(=O)N[C@@H]1CC[NH+](Cc2ccc(-c3ccccc3Cl)o2)C1
",1.3064,0.859164771601,4.1554113327631885
"COc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)c1OC
",1.9317,0.495139791403,2.01918354386895
"COc1cc(CN2CCN(C(=O)c3cccnc3)CC2)cc(OC)c1O
",1.7624,0.885424343442,2.0440321921663624
"Cc1ccccc1Cn1nc(C(C)C)c([N+](=O)[O-])c1N
",2.8536200000000003,0.6805884646799999,2.429697846673489
"CC(=O)Nc1cc(C(=O)N[C@H]2CCCC[C@H]2OCCC(C)C)ccc1F
",3.8878,0.746144203699,2.9331243036908865
"CCOC(=O)NCCC(=O)N1CCN(Cc2cc(C)no2)CC1
",0.76342,0.8450549656199999,2.234884151672059
"C[C@H](SCc1csc(-c2ccccc2)n1)C(=O)N[C@@H]1CCS(=O)(=O)C1
",2.7351,0.808331003331,3.122403526026836
"O=C(c1cnc(Cc2ccccc2)s1)N1C[C@H]2CC=CC[C@@H]2C1
",3.7721,0.7814033272840001,3.2820524605042274
"COc1ccc(-c2nc(C(=O)NCc3nnc4n3CCC4)cs2)cc1OC
",2.295,0.701283728052,2.3759514056250026
"CC(C)CCCNC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
",4.1034,0.758165930427,2.6189359770658136
"c1ccc(N[C@@H]2CCN(Cc3ccn[nH]3)C2)cc1
",2.0961,0.8661253444299999,2.6131467020394776
"CCn1cc(CN2CCS[C@H]3COCC[C@@H]32)cn1
",1.6093,0.8394582177940001,3.7612570471857585
"Cn1nc(-c2ccccc2)cc1C(=O)NCC1(CO)CC1
",1.5894,0.884184021145,2.302784950288752
"O=C1OC(/C=C\c2ccccc2)=N/C1=C\c1cccc(Cl)c1
",4.3496,0.5980981559049999,2.3389336937252185
"O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccon1
",2.7271,0.941791769529,3.440597665428625
"COc1ccc(C(=O)N(CCCl)C2CCCCC2)cc1O
",3.4145,0.830557604025,2.172213372713788
"CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1C[C@H](C)O[C@H](C)C1
",4.3748,0.785757934463,3.718416435742936
"C=CCN(C(=O)Cn1c(C)csc1=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
",3.46912,0.326387667186,2.7039152369703547
"C[NH+](Cc1cc2c(cc1O)OCO2)Cc1cn(-c2ccccc2)nc1-c1ccccc1
",3.1885,0.501357188006,3.4502253713095845
"CCCNC(=O)c1cccc(CNS(=O)(=O)c2ncn(C)c2Cl)c1
",1.6918,0.7814110374940001,2.3042174193746345
"O=C(NC1CCCCC1)[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccco2)C1
",3.0706,0.902038302757,3.2738434686370663
"CC[C@H]1CCc2c(sc3ncn4nc(CCn5nc(C(F)(F)F)cc5C)nc4c23)C1
",4.62032,0.449474686506,3.4522978276394505
"CN(Cc1ccccc1)C(=O)c1ccc2c(n1)NC(=O)CC2
",2.2385,0.946575807511,2.228771708835108
"CCOC(=O)c1cc2sccc2n1CC(=O)N1CCc2ccccc21
",3.4688,0.65968097288,2.3640031592535653
"O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccs2)CC1
",2.9136,0.783803739233,2.152214104848277
"CN(C(=O)Cn1c(=O)oc2ccccc21)C1CCCCC1
",2.3856,0.871497411765,2.1842559281244767
"CC(C)[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)c1ccccn1
",3.4409,0.8649469555060001,3.5064832285085767
"C[C@@H](NC(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccccn1
",1.8449,0.7544378473350001,4.229616387600918
"COc1ccc(NC(=O)C(=O)Nc2c[nH]nc2C)cc1F
",1.44302,0.7533792046109999,2.5109489254719577
"NC(=O)c1cn(CC(=O)NCCc2ccc(Cl)cc2Cl)c2ccccc12
",3.4059,0.6633263920470001,2.1072290679673493
"C[C@@H]1C[NH2+]CCN1CC(F)(F)F
",-0.1838,0.616744582268,4.822146555404119
"C[C@H]1C[NH+]=C(N2CCN(C(=O)c3cnn(C4CCCCC4)c3)CC2)S1
",0.718,0.856816137165,3.8253852870749263
"N#CC1(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CCOCC1
",3.5151800000000004,0.8609394862690001,2.4996677042156463
"CCS(=O)(=O)CCN(C)C(=O)c1cc(C2CC2)nc2onc(C)c12
",1.91532,0.7938170681219999,2.768715407540313
"Cc1ccc(-c2nnco2)cc1NC(=O)N1CCNC(=O)[C@@H]1C(C)C
",2.03332,0.8922652829700001,3.1296193620410566
"COc1ccc(Cl)cc1CNc1c(C)c(C)nc2ncnn12
",3.0152400000000004,0.792467706472,2.4380466822487925
"CN(Cc1nccn1Cc1ccccc1)C(=O)CCc1ccco1
",3.1156,0.662434507331,2.1982191776163926
"CCC(CC)CNc1nccn(CC(C)C)c1=O
",2.7474,0.805951445279,2.530703024108085
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(F)cc2F)C1
",0.0851,0.7114097454620001,3.840332017567828
"CCOC(=O)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F
",2.2556,0.802775072476,3.696710952321879
"C[C@H]([NH2+]CC(C)(C)C[C@@H](C)O)c1cnccn1
",0.8981,0.7854513126379999,4.467570593392196
"Nc1cnccc1S(=O)(=O)[C@@H]1CCO[C@]2(CCOC2)C1
",0.7756,0.8814263707109999,4.349775421428709
"Cc1cc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)n(C)n1
",1.58582,0.7973037919660001,2.140751356026218
"CC[C@@H](NC(=O)C[C@@H](C)Cc1ccc(Cl)cc1)c1nc(C)n[nH]1
",3.60272,0.7917956962520001,3.3309538179702898
"CCNC(=O)[C@H]1C[NH2+]CCN1[C@@H](C)C1(C)CC1
",-0.4413,0.7264187817569999,4.837777616803566
"Cc1cc(C#CCCO)ccc1OCc1ccc(O)cc1
",3.01352,0.838487287928,2.119626697355248
"CN(Cc1cccc(Br)c1)[C@]1(C[NH3+])CC(C)(C)OC1(C)C
",2.8391,0.894959715626,4.013159603439441
"CNC(=O)NCCn1c(C)nc2cc(C(=O)N3CCCCCC3)ccc21
",2.28992,0.882634000442,2.2263523584865297
"Cc1ccc(-c2nnco2)cc1NC(=O)NCC1CCC(C)(C)CC1
",4.38292,0.8270820022040001,2.550061853728105
"O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC[C@H]1CCS(=O)(=O)C1
",3.1649,0.60429589096,3.0180366737592648
"C[NH2+]Cc1ccnn1Cc1nc(C)c(C)s1
",0.69794,0.865473363938,3.672828475348332
"CC(C)[C@@H]([NH2+][C@@H]1CSCC(C)(C)C1)C(=O)[O-]
",-0.14400000000000002,0.77338139604,5.423305377487644
"CCc1ccc([C@H](C)NC(=O)[C@@H](C)SCc2cc(C)on2)cc1
",4.04452,0.8008680350920001,2.9560237698933656
"O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2cc3ccccc3o2)o1
",3.8145,0.430506937164,2.4170033708419485
"Cc1ccsc1CNC(=O)Nc1cccc(Cl)c1C(=O)[O-]
",2.39512,0.906459141348,2.6279966708300466
"O=[N+]([O-])c1ccc2nc(-c3ccc(Br)o3)[nH]c2c1
",3.4936,0.566834989732,2.4050633897928204
"Cc1c(C(=O)Nc2cc(C#N)ccc2OC(F)F)oc2ccccc12
",4.4666,0.726174789791,2.2472732141986214
"CN(C(=O)Nc1ccccc1I)C1CCCCC1
",4.0876,0.7644307826219999,2.1006434802905574
"COc1ccc(/C=C/C(=O)Nc2cc(C)nc3c(C)cc(C)cc23)cc1OC
",4.82916,0.619779952112,2.226077367147868
"CCN(C)S(=O)(=O)NCCCC(=O)N1CCc2ccccc21
",1.142,0.774225697194,2.353154126417527
"COc1ccc(CC(=O)NC[C@@H]2COC3(CCCC3)O2)cc1
",2.0396,0.908515548842,3.1316701240254736
"CCC[NH+]1CCC(NC(=O)NCCC(=O)N(C)C)CC1
",-0.7788,0.6268100071239999,3.7071764946921366
"CC(C)(C)Oc1cc(CNC(=O)NC[C@@H]2Cc3ccccc32)ccn1
",3.398,0.8600432015200001,2.886280200920486
"Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NC[C@H]3CCCO3)cc2C1=O
",2.24762,0.567268122547,2.6643896416546227
"C[C@H]1CCCN([C@@H](C[NH+]2CCC[C@H](C)C2)CS(=O)(=O)c2ccccc2)C1
",1.8756,0.82574610118,4.47072558694347
"O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1
",3.1353,0.631775696889,3.134696553128485
"Cc1ccc2nc(CN[C@H](C)Cc3cnccn3)[nH]c2c1C
",2.69054,0.755996337552,3.0939385160182034
"CC1CCC(N(C(=O)c2cn(CC(N)=O)nn2)C2CC2)CC1
",0.9467,0.888701973337,2.6513162953960894
"Cc1nc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CCOCC1
",2.82962,0.901191469594,2.048621491772824
"COC(=O)c1ncccc1N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1
",3.4637,0.8499965045010001,3.1610866851031565
"COC(=O)c1nccc(N2CC[C@H](C(=O)OC)C2)n1
",0.2625,0.742313264744,2.7934057154598406
"Cc1cc(OCCCC(=O)NN)cc(C)c1Br
",2.21484,0.3802382411550001,2.230935812609788
"Cn1cnc(CNC(=O)Nc2cccc(COCC3CC3)c2)n1
",2.0634,0.822957946939,2.4811544582885183
"Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)n2)cc1
",3.41232,0.753313436366,1.8857770686009871
"COc1ccc([C@@H](NC(=O)Nc2cc(C#N)ccc2Cl)C2CC2)cc1
",4.49308,0.7930335209,2.5674615598432524
"Cn1ccc(C(=O)COc2ccccc2F)c1
",2.4259,0.7592526316439999,2.0990656203020954
"NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(N)ccc2F)C1
",0.2939,0.800907833579,2.5915470714390025
"COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(OC)c1
",3.72442,0.691698787086,2.9138757905568955
"Cc1cccc([C@@H](C)C(=O)N2CCN(c3[nH+]ncc4ccccc34)CC2)c1
",2.80962,0.71610624368,3.4176426422248367
"COc1ccc(OCCNC(=O)c2ccc(N3CCOCC3)cc2)cc1
",2.3406,0.772772460671,1.7916940643624455
"CN(C(=O)NCc1ccc(Cl)nc1)C1CCC1
",2.4289,0.84120704104,2.1958505425606862
"CCC[NH+]1CCC[C@H](N(C)C2CCC([NH2+]C)CC2)CC1
",0.27,0.761343909209,5.504709597472915
"Cc1ccccc1OCc1nc2c3cnn(-c4c(F)c(F)cc(F)c4F)c3ncn2n1
",3.90702,0.310176214437,2.84722118611988
"C[C@@H]1CCCCN1C(=O)CN(CCC#N)Cc1ccco1
",2.39628,0.806807086828,2.8725436144284515
"COC(=O)CNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",1.2276,0.658479073795,2.000288233854272
"Cc1ccoc1[C@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1
",2.19772,0.755961368829,4.272784270166157
"CCC(CC)c1nnc(NC(=O)[C@@H](C)NC(N)=O)s1
",1.4369999999999998,0.741501408451,2.912289571004962
"NC(=O)[C@H](NC(=O)c1nccn2ccnc12)c1ccccc1
",0.6857,0.751686379655,2.8443473072269954
"Cc1ccc(Cl)cc1NC(=O)COc1cccc[n+]1[O-]
",2.2993200000000003,0.695610095699,2.322023762424404
"Cc1ccc([C@@H]([NH2+][C@H]2CCO[C@]3(CCSC3)C2)C2CC2)cc1
",3.06422,0.912243683981,5.082788339175601
"CC1(C)C(C(=O)N2CCO[C@H](c3ccccc3)C2)C1(C)C
",3.2687,0.8213963382189999,2.7716916306227835
"C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccs1
",3.4137,0.8493558830050001,2.448923104495785
"CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1
",3.5549,0.8676747086319999,2.8021199154936625
"CN1CCCc2cc([C@H](CNC(=O)NCc3ccccc3)N3CC[NH+](C)CC3)ccc21
",1.4398,0.667147286969,3.5555560052909865
"O=C([O-])[C@H]1CSCN1C(=O)c1cnc2ccccn2c1=O
",-1.0405,0.739230192685,3.4119174866579165
"COc1cccc(CNC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)c1
",2.4097,0.552489236053,2.1005486410940897
"CCN(Cc1cccc(C)n1)C[C@H](Br)C(F)(F)F
",3.53772,0.7519762834020001,3.123699266142043
"CC(C)C[C@@H](C[NH3+])N[C@H](C)c1ccccc1
",1.9938,0.761427838072,3.3453240588063258
"C[C@H]1CCCC[C@@H]1NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
",2.212,0.665696208489,3.375842320215998
"CC1CC[NH+]([C@@H](CNC(=O)C(C)(C)c2ccc3c(c2)OCCO3)c2cccs2)CC1
",2.9692,0.735190553161,4.033969769131612
"CC[C@@H](C)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
",1.5256,0.859892129855,2.9222848416126586
"CCN(CCOC)[C@@H]1CCC[C@]([NH2+]C)(C(=O)[O-])C1
",-1.4208,0.643635442664,4.633858670360427
"O=C(Nc1ccc(I)cc1)c1cccc(I)c1
",4.1481,0.660448696395,1.7822136972251723
"COc1ccc2c(c1)CN(Cc1cc(OC)c(O)cc1[N+](=O)[O-])CC2
",2.8759,0.65787662484,2.290819368044776
"CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)c1nc(C)cs1
",3.41832,0.881827092293,3.123248979163989
"CN(C)C(=O)CCC[NH2+][C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
",1.633,0.7618329903059999,5.248689944839329
"C[NH+]1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1
",0.1163,0.8273893731890001,3.4264762494006327
"CCC(=O)Nc1ccc(NC(=O)C(=O)NCc2cccc(F)c2)cc1
",2.4291,0.7287331353899998,1.8100769504623564
"Cc1ccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)cc1
",4.9019,0.461835623669,2.1215103959632633
"COc1cccc(-c2cc(CC(=O)NC(C)(C)C)no2)c1
",2.8074,0.933207941881,2.144054495763734
"COC(C)(C)C[C@@H](C)NC(=O)NC1CCC(O)CC1
",1.7927,0.7194595305789999,2.9848814262085828
"C/C(=[NH+]\C[C@H]1CCCO1)[C@H]1C(=O)N(c2ccccc2C)C(=O)N=C1O
",0.7548199999999999,0.801889447497,4.2192975888654045
"CCCO[C@@H]1CCC[NH+]([C@@H]2CC[C@](NC)(C(=O)[O-])C2)C1
",-1.2791,0.673217999268,5.5441750871094415
"Cn1cc(C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)c2ccccc21
",3.5481,0.7268684273780001,2.487472228023652
"Cc1ccc(CN2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)s1
",2.08492,0.736854180422,3.0644257416711485
"O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1
",4.772,0.589010699656,1.692425370122045
"CS[C@@H]1CC[C@H](NC(=O)Cc2csc(N3CCNC3=O)n2)C1
",1.6155,0.861442852531,3.6022406988865088
"CSc1ccc(NC(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc1
",4.9208,0.758723651604,2.6394272225914173
"CC(C)Oc1ccc(F)cc1NC(=O)C(=O)N(C)Cc1ccc(F)cc1F
",3.4882,0.7903120976100001,2.2941601030392853
"O=C(c1ccc(-n2ccnn2)cc1)N1CCO[C@@H]([C@H]2CCCO2)C1
",1.2873,0.858736241699,3.2940440320850666
"CC[C@@H](C)CN(C)C(=O)Nc1cc(-c2ncco2)ccc1C
",4.15982,0.866820265512,2.8814627458866955
"C[C@](CO)(Nc1nc2ccccc2c(=O)[nH]1)C1CC1
",1.496,0.784692281663,3.2032179070418434
"COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(-n5nc(C)cc5C)ncnc4c23)cc1
",5.22866,0.34082427485699995,2.72683866547286
"C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)CCC2
",1.5391,0.758318717535,3.046146209277808
"Cc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(Br)c2)cc1
",4.07762,0.700342705891,2.004406206540267
"Cc1ccc(C(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1
",3.5723199999999995,0.724353213828,1.692980874079046
"C[NH+](C)CCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nc2c(F)cccc2s1
",3.6356,0.595622827318,3.0504091522904564
"COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Cl)cc1
",5.1844,0.4604686549600001,2.620831677692273
"COCCCC(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C
",3.86142,0.7562634098790001,2.6773560650470394
"C[C@@H]1Cc2ccccc2[C@H]1NCc1cc2ccccc2[nH]c1=O
",3.5512,0.7584771193100001,3.004589638865813
"CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3O)C2)c1
",1.8744,0.787023759976,2.9196581387864864
"CCC(CC)([C@@H](N)c1ccc(OC)c(F)c1)[NH+]1CCCC1
",2.0716,0.846913100405,4.2527244101844195
"Nc1ccc(N2CC[C@@H]3CCCC[C@@H]3C2)[nH+]c1N
",1.6816,0.799434480101,4.169377104124466
"COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3cccs3)cc2c1
",4.5023,0.486762528045,2.364740877995997
"Cc1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)no1
",3.03612,0.722575050603,1.9082828721463048
"O=C(NC1=NCCS1)c1ccc(CSc2nc3ccccc3s2)cc1
",4.4212,0.646624430234,2.336526911852319
"Cc1ccc(CC(=O)Nc2[nH]nc(C)c2N)cc1C
",2.09836,0.79109591302,2.4764628488499607
"COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1
",2.874,0.559364569902,2.402114207362974
"COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1Cl
",4.65682,0.404370079078,2.3641725116267054
"CCN[C@]1(C(=O)OC)CC[C@@H](n2cc(C)cn2)C1
",1.43782,0.831023477006,3.7239534709883713
"COc1cccc(/C(C)=C/C(=O)O[C@@H]2CCS(=O)(=O)C2)c1
",1.8288,0.630881279872,2.9486984154894604
"COC(=O)C[C@H](NC(=O)Nc1cnccc1C)c1ccc(C(C)C)cc1
",3.93932,0.7432355297390001,2.6204767911522517
"Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
",3.01252,0.930772147988,1.9220100688318205
"COc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)CCc3ccccc3)CC2)cc1
",1.6057,0.78961158926,3.3645597020880498
"COCc1ccc(C(=O)N2CCOc3ccc(C[NH+]4CCC[C@H](CO)C4)cc3C2)o1
",1.248,0.751504090773,4.171976671899103
"Cc1cccc([N-]S(=O)(=O)/C=C/c2ccccc2Cl)c1C(=O)[O-]
",3.01782,0.820558186757,3.4989551575892186
"C[NH+]1CCN(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2C1
",0.9627,0.87808195871,3.6003848259583275
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(-c2noc([O-])n2)cc1
",2.7129,0.7308858474359999,3.2721941277510567
"COc1ccccc1COc1cccc(NC(=O)c2cc(C)no2)c1C
",4.13134,0.694337597357,2.0933338553680265
"CCc1cccc(NC(=O)NCCS(=O)(=O)CC)c1
",1.8052,0.842033404016,1.9906092985541035
"C[C@@H]1CCCC[C@@]12NC(=O)N(Cc1ccccc1C(F)(F)F)C2=O
",3.7061,0.8113496603679999,3.4941681017240147
"CN(CC(=O)N1CCNC1=O)Cc1ccccc1C(F)(F)F
",1.689,0.927194952381,2.3793602802636813
"Cc1csc(Sc2ccc(NC(=O)c3ccc(C(N)=O)cc3)cc2Cl)n1
",4.60732,0.62228367451,2.1776661596427958
"CCN(C(=O)[C@H](C)OC(=O)c1ccccn1)[C@@H]1CCS(=O)(=O)C1
",0.6625,0.744305379682,3.1338505212669934
"Cc1cc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)cc([N+](=O)[O-])c1
",4.30304,0.52454975148,2.3915064125405845
"Cc1cscc1CNc1cccnn1
",2.45862,0.8355798601569999,2.7762959703075225
"Cc1cc(C)c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(C)c1
",2.92336,0.580953624508,4.161942658169743
"COCC[S@](=O)Cc1cccc(NC(=O)N2C[C@H]3CCCC[C@H]3C2)c1
",3.2356,0.829667572862,3.415405454938437
"C[C@@]1(c2noc(C[NH2+]CC3CC3)n2)CCCO1
",0.5686,0.829785553259,4.609858192791312
"C[C@H]1C[C@H](C)CN(C(=O)CN2CCOC[C@@H]2C#N)C1
",0.71528,0.7505990046009999,3.6752591492239035
"O=C([O-])[C@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)C1CC[NH2+]CC1
",-0.7405,0.761231115938,4.748245146886271
"Cc1cccc([C@@H](CNC(=O)NCCC(C)C)N2CCOCC2)c1
",2.71362,0.8027865881999999,2.6051745626921825
"CCN(Cc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
",2.6006,0.8361328150599999,2.310151091149645
"CC(C)C[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl
",1.4164,0.8679065275700002,3.0597531858374243
"COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1F
",1.4542,0.830265373829,1.805269167626383
"C[C@H]([NH3+])c1nc2ccc(Cl)cc2n1Cc1ccccc1
",3.0409,0.7812897109710001,2.8377338460678807
"CC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4F)c(C)c(C)n23)n(C)c1=O
",2.04454,0.532184245082,3.2276135545707625
"Cn1cc(C[NH+](C)CC2CCOCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
",1.4366,0.641389023224,3.7479380557417215
"CN(c1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1
",4.0826,0.6763629799449999,2.1825066823832984
"C[C@H](C#N)[C@@](C)(O)c1ccccc1Br
",2.81628,0.8755452432009999,3.479882156676118
"CCCOc1ccc(N[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1
",1.88752,0.785893429054,2.9888573384969632
"Cc1noc(C2CCN(C(=O)NCc3ccccc3CN3CCOCC3)CC2)n1
",2.29942,0.8320238871610001,2.4004383151863835
"c1coc(-c2nnc(CSc3cnccn3)o2)c1
",2.4119,0.666391040791,2.582233374709864
"O=C(CN1CCN(Cc2cncs2)CC1)Nc1ccc(Cl)cc1
",2.5528,0.8981668637200001,2.08340659272125
"N#C[C@@H]1CN(C(=O)N2CCCCC[C@H]2C(=O)[O-])CCO1
",-0.67472,0.661561095668,3.9074229722560254
"CN1C(=O)C(=Cc2cccc(OCc3c(Cl)cccc3Cl)c2)C(=O)N(C)C1=O
",4.0062,0.535440150233,2.3611719802270983
"O=C(NCCc1ccccc1)c1cccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
",4.1106,0.585598045836,1.8733006266793204
"CCn1ncnc1[C@H](Nc1nccc(C)n1)C1CC1
",1.95962,0.892399669895,3.317521245213108
"COc1cc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)ccn1
",1.5205,0.900215205652,2.679559074159922
"CC1=NN(c2cccc3ccccc23)C(=O)/C1=C/c1c([O-])[nH]c(=O)[nH]c1=O
",1.0961,0.672459358391,2.993185476008062
"Clc1cccc(-c2ccc(C[NH+]3CCC[C@@H](N4CCOCC4)C3)o2)c1
",2.4795,0.906255391076,4.048925156432974
"CNC(=O)c1cccc(NCc2cn(-c3ccccc3)nc2C(C)C)c1C
",4.27582,0.660043795832,2.238825152121421
"COc1cc(N)ccc1SCc1noc(C2CC2)n1
",2.8301,0.664240630271,2.4625258666014407
"CC[C@H](C(=O)Nc1nc2c(s1)CCCC2)n1cnc2c1c(=O)n(C)c(=O)n2C
",1.3588,0.717300117641,3.238997006114567
"Cc1cccc(COC(=O)CCCN2C(=O)CNC2=O)c1
",1.37022,0.640774716542,2.1613453153474254
"CC1=NC2=C(C(=O)C[C@H](C)C2)[C@H](c2ccc(Cl)cc2)C1C(=O)Nc1ccc(C)cn1
",5.10952,0.718327655474,3.5067812734780084
"CCN(C(=O)Cc1ccc[nH]1)c1cc(C)cc(C)c1
",3.2271400000000003,0.881466369861,2.4993998869207434
"CC[C@@H](Nc1cccnc1C)c1ccc(O)cc1
",3.65882,0.836703205387,2.5177990398976995
"C[C@@H](c1ccccc1)N1CC[C@@H](N2CCC([NH+]3CCC[C@H]3C)CC2)C1
",2.3535,0.901522382507,4.453837943971719
"C[C@@H](NC(=O)c1ccc(C=O)cc1)c1noc(Cc2ccccc2)n1
",2.9639,0.693367728135,2.618511999403694
"CCN(Cc1ccccn1)C(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C
",3.5381,0.7880172569059999,2.5319248680753272
"Cc1oc(-c2ccc3ccccc3c2)nc1C[NH+]1CCN(C(=O)c2ccco2)CC1
",2.93712,0.565001542573,3.245922983787141
"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC[C@@H]2C2CCCC2)CC1
",0.91628,0.816528270722,4.611644160247213
"CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1
",4.5243400000000005,0.611525541323,3.1302141462867383
"C[C@H](C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2)c1ccccc1
",0.7559999999999999,0.883245356624,5.841506319805977
"CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(-c3cccs3)cc3ccccc32)C1
",4.1715,0.584653784739,2.7560764275478338
"COCCSCC(=O)N1CCC[C@@H]1c1ccc(C(C)(C)C)cc1
",4.0272,0.708860764084,2.6707185650470397
"C[C@H]1C[C@H]([NH+]2CCCN3CCCC[C@@H]3C2)CC[C@H]1C
",1.9542,0.765638786444,4.971385080419352
"COc1ccc(OC)c([C@H]2CCC[NH+]2Cn2ncn(C)c2=S)c1
",1.34579,0.8471976354690001,4.395848729212894
"CSc1ccc(NC(=O)c2ccc(CNC(=O)C3CCCC3)cc2)cc1
",4.4672,0.7078444186480001,1.8220916433098149
"COc1cc(F)cc(CNC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1
",2.9419,0.864457523187,3.1931879516337616
"CCn1ncc(Br)c1C(=O)NCC(=O)C(C)(C)C
",2.0105,0.928666186625,2.5608648531604916
"Cc1noc(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)CC(=O)N3)cs1
",3.48084,0.688568877992,2.500172914884974
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
",2.0048,0.854560105723,3.823208153249847
"CC(C)OC(=O)CC[NH+]1CCCN(C(=O)c2ccc(F)cc2)CC1
",0.8982,0.824772911673,3.650780880649904
"CCN(C(=O)[C@@H](C)[NH+]1CCC2(CC1)NC(=O)N(C)C2=O)C1CCCCC1
",0.1552,0.715005879745,4.5685837082254555
"O=C(NC1CC1)c1cc2n(n1)CCCN(C(=O)[C@H](O)c1ccc(F)cc1)C2
",1.3803,0.857949219888,2.9788160772917927
"O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",2.5031,0.5089640236399999,1.7731022729738335
"CCOc1ccc(C=O)c(C)n1
",1.60122,0.6440491339459999,2.374882820149097
"Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3-c3ccccc3)cc2)no1
",4.47972,0.445609677031,2.128493014748132
"CC1=C(C(=O)O[C@@H]2CCC[C@H]2C)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
",4.3531,0.7308077280159999,3.3805911572795737
"Cc1noc(C)c1[C@@H](C)CNC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.75974,0.764429763275,4.5089010374870115
"CC(C)(C)[C@H]1CC[C@H]([NH3+])[C@H](Cc2nccs2)C1
",2.7585,0.8600324181,4.384648173761105
"CCOC(=O)C[C@]1([NH+](CC)CC)CCCS[C@H]1C
",1.5186,0.7521815797079999,4.818091637393393
"Cc1cc(Br)ccc1NC(=O)N1CCCC[C@@H]1CO
",3.13622,0.8649911067020001,2.451821100075225
"CCC(C)(C)[C@@H]1CC[C@@H](C[NH3+])[C@H]([NH+]2CCCC[C@@H]2C)C1
",1.9067,0.7942145999500001,5.636162701517043
"N#Cc1ccc(-c2cccnc2)nc1SCc1cccc(C(F)(F)F)c1
",5.32638,0.562231711453,2.3272983044324764
"O=C(NCc1cccnc1-n1cccn1)c1cnc2nc([O-])[nH]c(=O)c2c1
",-0.0976,0.532046455296,3.01617448254808
"C/[NH+]=C(/NCc1cc(C)oc1C)N[C@H]1CCC[C@H](SC)C1
",1.31624,0.586309724929,4.315993519405157
"O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",2.2098,0.65304190705,2.054940937926027
"O=C(C1=C([O-])C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccncc1
",2.4105,0.642824314147,3.006747765553793
"CCc1noc(CC)c1CNC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",2.1973,0.853536938997,3.1277284088460284
"CO[C@]1(C)C[C@@H](N(C)C(=O)CNC(=O)c2cc(C)oc2C)C1(C)C
",2.28824,0.896964818933,3.698308387448012
"Cc1ccsc1[C@H]1CC[C@H](O)[C@@H]1C
",2.93092,0.7253998956119999,3.630461276462929
"COCCC1(CNC(=O)Nc2cncc3ccccc23)CCCC1
",3.9532,0.815240881151,2.5038888479460617
"COCC[NH+](C)C[C@@H]1CN(C(=O)c2c(C)n(C)c3ccc(O)cc23)C[C@@H]1CO
",0.03392,0.6410557752430001,4.403981718469412
"Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1
",5.24442,0.312313882957,2.2543255569797225
"CC(C)C(=O)CN1CCS(=O)(=O)CC1
",-0.0581,0.687131247342,2.6775130181245697
"CCSC1=NC(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C#N
",2.90008,0.626261952328,3.4966669492482545
"C[C@H](O)[C@@H]1CCCN(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)C1
",2.44568,0.8454935209810001,3.3652435033379757
"CC(C)(C)CC(=O)Nc1cc(F)c(F)cc1Cl
",3.9929,0.773333046842,2.036293504917481
"COc1ccc(C[NH+](C)Cc2coc3ccccc3c2=O)c2cccnc12
",2.5647,0.592303892758,3.5296331747692147
"COC(=O)/C=C/c1ccc(NCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
",2.2054,0.3673168154,2.263716510901917
"O=S(=O)(CCCF)/N=C(\[O-])[C@H]1C[C@H]1c1ccccc1
",1.2383,0.589591539122,3.8524441205964433
"COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[NH+](C(C)C)CC3)c2C2CC2)n1
",1.9644,0.628647448518,3.3565305707663686
"Cc1ccc(C(C)(C)CN(C)C(=O)CSc2nc(C)n[nH]2)cc1
",2.94984,0.8186064958339999,2.8300101026441635
"O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.6026,0.737077054457,2.308566703600876
"O=C(NCCCn1cc[nH+]c1)N1CCO[C@H](c2cccc(F)c2)C1
",1.6145,0.8527024501999999,3.7131070837005846
"Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(C(=O)CNC(N)=O)C2)cc1
",1.75942,0.794849005571,2.8458689333148524
"O=C(NCCCN1CCCC1=O)c1n[nH]c2cc(Cl)ccc12
",1.9586,0.8312015827310001,2.28091017037357
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1F
",2.65432,0.887979472924,2.6903400707135727
"Cc1ccsc1CN(C)C(=O)C(=O)Nc1c(C)ccn(C)c1=O
",1.66074,0.875735862763,2.763404040963908
"CC[C@H]1COCCN1C(=O)N[C@H](C)CCSC
",1.9484,0.825880621073,3.2770289083427397
"C[C@@H]([NH2+]CC1CCC1)c1ccccc1OC(F)F
",2.7125,0.827826705122,3.6349874199881977
"CC(=O)Nc1ccc(NC(=O)/C=C(/C)c2ccccc2F)c(Cl)c1
",4.4795,0.7669731207960001,2.0637118249690403
"Cc1ccc(CNC(=O)Cn2cc(C#N)c(=O)c3ccccc32)cc1F
",2.6371,0.7840862331280001,2.2122113651222493
"N#CCCN(C(=O)C1CC=CC1)c1ccc2c(c1)OCCO2
",2.67068,0.798575822425,2.681773116802141
"CNC(=O)C1CCN(C(=O)CCc2nc(-c3ncccn3)no2)CC1
",0.4438,0.8545126693940001,2.4079243130997185
"Cc1n[nH]c2c1[C@@]1(C(=O)N([C@@H](C)C(=O)[O-])c3ccccc31)C(C#N)=C(N)O2
",-0.4245,0.762350003986,4.752235385446144
"Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1C
",2.88754,0.455494610245,2.3831404962977096
"CC1(C)CCCC[C@@H]1[NH2+]Cc1ccc([N+](=O)[O-])c(F)c1
",2.7661,0.677306263955,3.862053271905201
"Cc1nc(CCCn2c3c(sc2=O)C[C@H](C)CC3)cs1
",3.43232,0.849098220502,3.2412763561893385
"CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1c[nH]nc1C1CC1
",4.164,0.717186906164,3.4031392131896725
"CCCCOC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(CC)cc3)C[C@]23C=C[C@H]1O3
",2.8787,0.443774547514,4.704691767308349
"C[C@@H](OC(=O)Cc1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
",3.7199,0.464437211777,2.507095591145939
"O=C(C1CC1)N1CCC[C@@H]1c1cncc(Oc2ccccc2F)n1
",3.4815,0.843539377381,2.8680743364478385
"COc1ccc(CN2C(=O)c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3C2=O)cc1
",1.8289,0.7459418028039999,2.1014373906050507
"CCC[NH+](CC)[C@@H]1CCC[C@H]([NH2+]C)C1
",-0.1944,0.633692386075,6.197351816288253
"COc1cc(C(=O)[O-])cc(-c2cc(Cl)ccc2OC)c1
",2.3877,0.868094421795,2.3063636275592696
"CCc1nn(C)cc1CNC(=O)N[C@@H](CC)C(C)(C)c1ccccc1
",3.5381,0.789432649347,3.087554975992321
"CCC(CC)[C@@H](CNC(=O)Nc1cccc(F)c1F)N1CCOCC1
",3.2233,0.777361209237,2.8694778235795173
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)Sc2ccc3ccccc3n2)C1
",3.5171,0.5800282545350001,2.934060582277164
"C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1CC(=O)Nc1ccc(C(=O)N(C)C)cc1
",1.5628,0.878929711218,4.239212560861679
"CCOc1cccc(C[NH+]2CCCC[C@H]2[C@@H](C)O)c1OC(F)F
",2.0049,0.807730554938,4.481162020581783
"Cc1cc(C)cc(NC(=O)N2Cc3c(sc4c3CC[NH+](C)C4)-n3cccc3[C@H]2C)c1
",3.83514,0.596770662213,4.342611335653198
"CCc1nn(C)cc1NC(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1
",3.8779,0.7674528051489999,3.106093671728948
"O=C(NCc1cccs1)C1(c2cc(-c3cccs3)on2)CC1
",3.8126,0.74996123198,2.757784174494448
"O=C(c1ccc(OCC(F)F)nc1)N1CC[NH+](C2CCCCC2)CC1
",1.3989,0.878676397645,3.6380012361766423
"Cc1cc(C)cc(C(=O)N2CCN(CCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)c1
",2.23054,0.737576335096,2.6265041817839268
"CCn1c([C@H](C)[NH2+]C[C@@H]2CCO[C@@H]2C(C)C)nc2ccccc21
",2.7417,0.8857155926189999,4.278661654457522
"OCC1(C[NH2+][C@H](c2ccccc2)C2CCCC2)COC1
",1.4902,0.834780136613,3.7438387602100014
"CCN(CCN1CCCc2ccccc21)[C@@H]1CCS(=O)(=O)C1
",1.9482,0.8353822178039999,2.8778308237105112
"O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccco1
",4.0795,0.631813596564,2.8487390479091883
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)N1CCN(Cc2ccccn2)CC1
",2.7732,0.8392637746230001,2.8576161147353165
"C[C@@H]1C[NH+](Cc2ccccc2)CC1=O
",0.2903,0.727638281025,4.364853092227055
"O=C([O-])c1ccccc1/C=N\NC(=S)NCc1ccccc1
",1.0483,0.496841670557,2.3820156648790647
"COc1cccc2cc(CN3CC[C@@H](c4cc(C(=O)NCCO)c5ccccc5n4)C3)oc12
",3.7012,0.438524751866,2.938365750932864
"O=C(N[C@H](CCO)C1CC1)c1nc(C2CC2)n2ccccc12
",2.1025,0.861645253485,3.0984782891482996
"Cc1ccc(-c2cccc(CN3CCC[C@H](c4nnc5n4CCC5)C3)c2)cc1
",4.57932,0.642533889967,2.69345482318165
"CCOc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)CC2=O)cc1
",3.0442,0.676407212905,2.7438823279204154
"COc1ccc2c(C)c(CC(=O)Nc3ccccn3)c(=O)oc2c1C
",2.99464,0.7321029861149999,2.2391554120008177
"O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc2cccnc12
",2.2668,0.5845554313660001,2.2279821748557715
"CC(C)NC(=O)C[C@@H](C[NH3+])N(C)Cc1ccccc1F
",0.7827,0.789109519846,3.2265675842595147
"c1cc2c(cc1[C@H]1CCC[NH+]1Cc1cnn3c1NCCC3)OCO2
",1.3474,0.903244281761,4.654752618217243
"O[C@@H]1CCCC[C@H]1Sc1nc(-c2cccnc2)n[nH]1
",2.2623,0.901053699263,3.4832291973121814
"Brc1cnc(C2CCCCC2)s1
",3.9533,0.705586428424,2.5134255174517928
"CN1O[C@@H](CC(=O)NC2CCCC2)N(c2ccc(Cl)cc2)C1=O
",2.9184,0.910564235986,3.027564737384317
"C/C=C(/C)C(=O)N1CCN(c2[nH+]ncc3ccccc23)CC1
",1.6637,0.7988237165459999,3.3498244560878554
"CC(C)C(=O)N1CCC[C@@H]1C(=O)NC1CCN(C(=O)c2ccoc2)CC1
",1.6474,0.891294856801,2.810751949213369
"COC(=O)c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
",0.2945,0.662233479957,2.1890553514195084
"CC[C@H](C[NH2+]C(C)C)C[C@H]1COc2ccccc21
",2.5507,0.820742269827,4.181244855603755
"C[C@H]([NH2+]CCCn1cc[nH+]c1)c1ccc([N+](=O)[O-])cc1
",0.9251,0.470448908917,4.714412388578003
"C/C=C/C(=O)N[C@H]1CCC[C@H]1OC
",1.2462,0.67647305866,3.2641230257745115
"C#CC[C@@H](OC(=O)CCn1c(=O)oc2ccccc21)C1CC1
",2.3297,0.607253987111,3.16777382264706
"COC(=O)[C@@H](O)[C@]1(C[NH3+])CCC[C@H](C)C1
",-0.0413,0.669203928023,4.47370887602725
"CCN(Cc1ccccc1)C(=O)c1ccc(-n2ccnn2)cc1
",2.9296,0.721563210595,2.0489792678073577
"COc1ccccc1CC(=O)Nc1cccc(NC(C)=O)c1
",2.8348,0.885424034157,1.6332010246805542
"CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(Cl)cc1)C2
",1.6828,0.8183713643970001,3.798653900975937
"CC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1
",2.9908200000000003,0.7800588310529999,2.4969442087346696
"CC(C)[C@H](NC1CC[NH+](C2CCCC2)CC1)c1cccnc1
",2.3582,0.874997108035,4.194234360798423
"O[C@H]1CC[NH+](CCCOc2cccc(Cl)c2)Cc2ccccc21
",2.6311,0.8226740907819999,3.927621785823332
"CCN1CCO[C@H](c2nc3c(c(=O)[nH]2)CCCN3)C1
",0.5212,0.830939551435,3.5111176088494713
"NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1
",2.7039,0.7267826430300001,2.9216229374955294
"COc1ccc([C@@H](C[NH3+])C(C)C)cc1OC
",1.6853,0.833564862195,3.049674086518138
"CC(=O)Nc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(C)=O)c1
",2.2516,0.8580938056180001,2.2004198740790457
"Cc1nnc2n1CCC[C@@H]2[NH2+]Cc1cccc(OCc2ccccc2F)c1
",2.90312,0.722773146231,3.522240717275394
"N#Cc1ccc(N2CCC([C@@H](O)c3ccc(Cl)cc3)CC2)cc1Cl
",4.81508,0.8156847243970001,2.668516644140148
"C[C@H]1CN(Cc2cc(C#CCO)ccc2F)S(=O)(=O)C1
",0.951,0.839108365034,3.4387536914856214
"Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)cc(C)c1Cl
",4.43334,0.61019205909,2.9225086975986803
"Cc1cc(OCC(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl
",4.36652,0.602757957194,2.750586742211766
"CCCN[C@]1(C#N)CCC[C@H](Sc2ccccc2C)C1
",4.2917,0.841497548997,3.4858869254081366
"O=C(NCCN1CCN(S(=O)(=O)C2CC2)CC1)c1ccc2c(c1)OCO2
",0.2549,0.778597201326,2.286508283642455
"O=C(Nc1cccc(F)c1)[C@H]1CSCN1C(=O)c1cc(F)ccc1O
",2.8242,0.8728481435519999,2.6920571642388573
"Cc1nc2ccc(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)cc2nc1C
",3.35574,0.782588560192,3.048202415517508
"Cc1c(C(=O)NCc2ccc(F)cc2)cnn1C(C)C
",2.84152,0.925692634329,2.0265076835033256
"CC(=O)N1c2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Br)cc2C[C@@H]1C
",2.9538,0.7408186170909999,3.026137242800956
"Cc1cccc(C)c1C(=O)NCC(=O)NCC(C)C
",1.80544,0.8558368570229999,1.8805928349272316
"C[C@@H](O)[C@@H]1CCCC[NH+]1Cc1ccccc1OCc1cccnc1
",1.9788,0.857331040534,4.126933011762802
"COc1ccc(C(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1
",3.2372,0.307408726384,2.4593808320200967
"CC(=O)Nc1cc(/N=C/c2cc(Cl)ccc2O)ccc1Cl
",4.408,0.786974094821,2.2755666973552473
"CC[C@@H]([NH3+])CCc1ccc(F)c(Br)c1
",2.5413,0.860681314917,3.4240933732106864
"CCNC(=O)COc1cccc(NC(=O)N(C)[C@@H](C)c2ccccc2F)c1
",3.5655,0.760634857016,2.5512868789112275
"O=c1c2ncccc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccccn1
",3.3566,0.5050157972899999,2.3012442754318947
"Cn1c(=O)oc2cc([N-]S(=O)(=O)c3ccc(Br)s3)ccc21
",3.3496,0.676197576039,3.591156617779649
"Cc1ccc(NC(=O)C(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)cc1
",2.41342,0.799047969951,2.526065396393744
"CCC(=O)N(CCCO)[C@@H]1CCOC(C)(C)C1
",1.565,0.804285162604,3.1554037664722885
"C[C@H](NC(=O)NC[C@H]1CCCO1)c1cccs1
",2.2873,0.867392271871,2.8846464039170736
"CN(Cc1ccc(C#N)cc1)CN1C(=O)CC2(CCCCC2)C1=O
",2.65698,0.7954782193909999,2.937374336447838
"C[NH2+][C@@H]1CCOC[C@@H]1Cc1cccc(Cl)c1
",1.4808,0.859558448448,3.9403745604785683
"COC[C@](C)(NC(=O)NCCc1ccccc1F)c1ccccc1
",3.2292,0.805988275631,2.6926313500225003
"Cc1cc(C[NH+]2CCN([C@H](C)C(N)=O)CC2)ccc1F
",-0.29158,0.823825748265,4.066676768408699
"Cc1sc(=O)n(CCC(=O)NNc2ncccc2Cl)c1C
",2.1084400000000003,0.828349190878,2.5904759811748743
"COc1ccc([C@H]2CCCCCN2C(=O)CCn2nc(-c3cccs3)oc2=O)cc1
",4.1074,0.569391652446,2.8551924882729334
"CCc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1-n1cccc1
",3.991,0.617813627303,2.5762232838472823
"OC[C@]1(C[C@H]2COc3ccccc32)CCC[NH2+]C1
",0.8886,0.846974493115,4.476643404224946
"CC1CCN(C(=O)C2CC[NH+](C[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1
",2.3435,0.8942499350409999,4.002899843870674
"Cc1ccccc1-c1cn2c(C(=O)N(C)CCN3CCOCC3)csc2n1
",2.77542,0.674823681162,2.5305241866900925
"CC[C@H](C#N)OC(=O)c1ccc(OCC2CC2)cc1
",2.93438,0.730252549067,2.6517229868676804
"C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cc[nH]n2)C1
",3.239,0.555372497351,3.4507650614542538
"COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(C)cc1)cn2C
",3.10782,0.795539109007,1.8627772356777328
"Fc1ccccc1-c1cc(NCCCN2CCOCC2)nc(-c2cccnc2)n1
",3.4789,0.60672924687,2.3240862095355372
"COC(=O)CNC(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
",2.0213,0.824980787626,3.3327821884162274
"C=CCNC(=O)CN1CCN(c2ccc(OCC)cc2)C1=O
",1.6295,0.785490098788,2.2103332827450703
"CC(C)(C)NC(=O)CNC(=O)c1cc(-c2ccc(Cl)s2)on1
",2.701,0.8910707030060001,2.4374518187252185
"COC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1cccc(C)n1)C(F)(F)F
",2.80262,0.467122058754,2.917388569111438
"Clc1ccccc1C[NH+]1CCC[C@H]([NH+]2CCCC2)C1
",0.5660000000000001,0.816444893774,5.473717658850644
"CCC(CC)c1nnc(NC(=O)[C@H](C)c2cccs2)s1
",4.2454,0.832758740211,3.0728853498272803
"Cc1ccc(-c2n[nH]cc2CN2CC[C@H](S(=O)(=O)NC3CC3)C2)cc1
",2.04122,0.830209112699,3.277402844474116
"CC[C@H](C#N)NC[C@@]1(C)CCCO1
",1.44728,0.722562908062,4.026319179620667
"Cc1ccc(Cl)c(OC(=O)c2ccccc2SCC(N)=O)c1
",3.4450199999999995,0.5050896059800001,2.0254247443242104
"Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)o1
",4.85334,0.415812204548,2.3603719782950083
"O=C(Cc1noc2ccccc12)N1CC(c2nc(-c3ncccn3)no2)C1
",1.8363,0.544170257319,2.6436764973784315
"O=C1C[C@@H]([C@@H]2CCCC[NH+]2Cc2ccc(-c3ccc(F)cc3)s2)CN1
",2.6277,0.8617586018340001,4.443234617214516
"Brc1csc(-c2noc(CN3CCO[C@@H]4CCCC[C@@H]43)n2)c1
",3.704,0.7853081553229999,3.4322100649051066
"CCCC1(CNC(=O)Nc2ccccc2-n2nc(C)nc2C)CC1
",3.5859400000000003,0.830414988005,2.5609705766651043
"Cc1cnc([C@@H](NC(=O)NC[C@H](C(C)C)N2CC[NH+](C)CC2)C2CC2)s1
",1.05672,0.671796354408,4.540293534460117
"O=S(=O)(c1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1)N1CCCCC1
",4.2009,0.652876794995,2.138118218224521
"C[C@@H](CNC(=O)NCc1ccc(Cl)cc1Cl)CN1CC[NH+](C)CC1
",1.259,0.7105796034469999,3.7229296751389978
"Cc1ccc(NC(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)cc1F
",3.0676400000000004,0.75416764109,2.432236850948911
"CC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)N2NC(c3ccccc3)=NC2=N1
",2.8861,0.8100655794059999,2.824426115476575
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@H](C)c2sc(C)nc2C)c1
",3.16774,0.73761660524,2.7388048680753267
"CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)ccc21
",3.4245,0.715645583303,2.5960572562830926
"C[C@@]1(c2ccc(NC(=O)/C=C/c3cccnc3)cc2)NC(=O)NC1=O
",1.7881,0.589387077851,2.8348407643007683
"C[C@@H]([NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1)[C@@H](O)c1ccc(F)cc1
",2.8498,0.667706569108,3.966141993399975
"Cn1ncc(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c1-n1cccc1
",2.0755,0.8324346009729999,2.5040851334356558
"Cc1ccccc1-c1ncc(C[NH+]2CCn3cncc3C2)s1
",1.91372,0.806661465307,4.191558025739252
"C[C@H]1CCCC[NH+]1CCC1CCN(S(C)(=O)=O)CC1
",0.5054,0.835495399983,4.388512335400508
"C[NH2+][C@@H](C1CCC(C)(C)CC1)[C@@H]1CCO[C@]2(CCSC2)C1
",3.0669,0.856244168896,5.394636679344091
"Cc1ccc([C@@H](C)N(C)C(=O)c2cnn3cc(Br)cnc23)cc1
",3.63342,0.686259772044,2.8504502958162696
"O=C([O-])[C@H]1CCCN(C(=O)c2cccc3[nH]ccc23)C1
",0.77,0.8907108105930001,2.9437759513310398
"C[C@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)NN
",1.4163,0.411393790707,2.2296139292080213
"Cc1ncsc1CCOc1cncc(C[NH2+]C2CC2)n1
",1.08882,0.8401371648289999,3.7072577052057607
"Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1
",3.33722,0.723026230603,2.166984759852536
"COC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
",3.701,0.524782300785,2.0845523603864216
"Cc1ccc([C@](O)(CC(=O)NNC(=O)c2oc3ccccc3c2C)C(F)(F)F)o1
",3.24384,0.5638935982240001,3.178142675984888
"CN(Cc1c(F)cccc1Cl)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
",3.2073,0.5274286430080001,2.4688201871188813
"Cn1cc[nH+]c1N1CCN(Cc2ccc(Br)cc2)CC1
",1.9239,0.8609353248739999,3.0665603577256544
"O=C(NCc1cccc(Br)c1)c1cn[nH]c1-c1cccc(Cl)c1
",4.4226,0.662807036843,2.079397814931877
"Cc1nc(-c2c[nH]c(C(=O)NNC(=O)[C@@H](C)Oc3cccc(C)c3C)c2)cs1
",3.29196,0.564899108933,2.945101739842377
"COc1ccc(-[n+]2noc([O-])c2C(=O)NCc2ccccc2Cl)cc1
",1.6169,0.704868538466,2.8730633705211712
"S=c1[nH]nc(-c2ccco2)n1/N=C\c1cccc(Br)c1
",3.84539,0.559067887041,2.551244707858281
"CCCn1c(C)nn(C[NH+]2CCC(C(=O)NC(C)C)CC2)c1=S
",0.90951,0.768456753654,3.847568344402404
"ClCc1cncc(OC[C@@H]2CCCCO2)n1
",2.1633,0.761925091989,2.9977785511776744
"CCN(C)c1cccc(NC(=O)NC[C@H]2COc3ccccc3O2)c1
",3.1042,0.8660083944339999,2.683321614788309
"CCn1nc(C)c(NC(=O)NCCOc2ccc([N+](=O)[O-])cc2)c1C
",2.62854,0.452741440862,2.1785455505579137
"O=C(CCS(=O)(=O)c1ccccn1)Nc1ccc(Cl)cc1F
",2.6766,0.902295383563,2.1279861566823435
"COc1ccc2cc(Br)ccc2c1CC(=O)Nc1nc(C)cs1
",4.55702,0.678480872644,2.187728412027088
"CC(C)/C(N)=N/OC(=O)c1ccc(I)cc1
",2.3762,0.304061910083,2.452972804507546
"CCc1nc(CNCc2cc(=O)c3cccc(Cl)c3[nH]2)cs1
",3.4902,0.7343955253309999,2.600103576966976
"Cc1cc(C)cc(C2=CCN(C(=O)[C@@H](C)O)CC2)c1
",2.2999400000000003,0.8864932804260001,2.8358839671065983
"C[C@@H]1C[C@@H]1C(=O)Nc1cccc(F)c1I
",3.0248,0.8252785771529999,2.9919887022619105
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)N(CC#N)C1CCCC1
",4.1421,0.565558798923,2.586303709837882
"O=C(CN1CCN(C(=O)[C@H]2CCCO2)CC1)Nc1ccc(F)c(Cl)c1
",1.7408,0.884505011482,2.513173158666966
"O=C(N[C@@H](c1ccccc1)C1CC1)[C@@H]1CC(c2ccccc2)=NO1
",3.4471,0.8978075970489999,2.8973448709644973
"C=C(Cl)CN(CCC#N)CCC(F)(F)F
",2.90698,0.7078611580580001,3.084630160224036
"COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1
",3.5651,0.8282070529000001,2.9837919994881474
"CC(C)C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1
",3.5656,0.807912813475,3.3774208658712146
"CC(=O)Nc1cccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)c1
",1.6471,0.637057921213,2.2030351721338657
"CCOC(=O)c1cnn(C)c1NC(=O)[C@H](Br)CC
",1.7088,0.667679452711,2.93175407383435
"CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CN1CC[NH+](C)CC1
",0.1052,0.780394682637,3.7105297971559668
"O=CNc1ccc(C(=O)N2CCCC[C@@H]2c2cc3ccccc3[nH]2)cc1
",4.1036,0.671612930684,2.752086608966016
"Cc1ccc(C)c(-n2ncc(NC(=O)NCC(C)(C)c3ccncc3)c2C)c1
",4.29186,0.667925926761,2.5512365387455045
"[NH3+][C@@H]1CCCCC[C@@H]1C(=O)Nc1cnc(Br)cn1
",1.3684,0.8175926801100001,3.8538566203096365
"Cn1cnc2c1c(=O)n(CCCSc1nnc(N3CCCC3)n1C1CC1)c(=O)n2C
",1.1427,0.414898719908,2.770605254457648
"CCc1cccc(C)c1NC(=O)NCC1CC1
",3.08892,0.812424968004,1.8914295932971843
"Cc1ccc(C)n1-c1ccsc1C(=O)Nc1ccc(OCC(N)=O)cc1
",3.27204,0.6874041001260001,2.3092273819821014
"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)Nc1cnn(CC(F)F)c1
",1.5729,0.719571416838,3.1995919002275413
"CC1=C[C@H](C(=O)N2CCC[C@@H]2C(=O)Nc2cccc(-n3cccn3)c2)N=N1
",2.54,0.901909406575,3.5783950364202752
"CCN1C[C@@H](C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)CC1=O
",2.0948,0.942721279732,3.0348461800901525
"O=CNc1ccc(Br)cc1
",2.0174,0.730156227383,1.9111001359062834
"CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)c2cccc(-n3cccn3)c2)C1
",2.2434,0.884825450227,3.03364623716282
"Cc1ccc(C(=O)C(=O)NCc2ccccc2Cn2cncn2)cc1
",2.1339200000000003,0.555354405755,2.1585935438689496
"CCOC(=O)[C@@H](C(C)C)[C@H](O)c1cnn(C)c1C
",1.59722,0.8176915861040001,3.3760203056855884
"COc1cn(-c2ccccc2)nc1C(=O)N(C)[C@@H](C)c1ccc(F)cc1
",3.8532,0.6776553876260001,2.5721030556411844
"Cc1ccc(NC(=O)CSc2nc3n[nH]c(C)c3c(=[NH2+])n2-c2cccc(Cl)c2)cc1
",2.40944,0.328112290771,2.7877565666748416
"C[C@H]1CN(C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)C[C@@H](C)O1
",3.3274,0.901159175713,2.6085309949448376
"O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",4.1715,0.432254334145,2.2390590882177825
"Cc1ccc(N2CCN(CC(=O)Nc3cc(C)ccc3C)C[C@@H]2C)cc1
",3.76106,0.8841651900540001,2.4229041093819657
"Cn1cc(C(=O)Nc2sccc2C(=O)NC2CC2)ccc1=O
",1.5913,0.906445651648,2.275792714059392
"CC1(C)CCN(c2nc(C[C@H]([NH3+])c3ccccc3)cs2)C1
",2.9051,0.935613364227,3.474431306736143
"CC[C@@H](COC)[NH2+]CCN1CCCS1(=O)=O
",-0.9897,0.66359731266,4.5613494483655925
"COc1ccc2cc([C@@H](O)[C@H](F)C(=O)[O-])ccc2c1
",0.9698,0.904836594561,3.2774336985801438
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccncc1)C1CC1
",2.3517,0.5530639701110001,2.2769234769793183
"COc1cccc([C@H]([NH3+])c2ccc(F)cn2)c1
",1.5606,0.882223120072,3.156693691221453
"CCC1(CC)[C@@H](NC(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)[C@H](C)[C@@H]1OC
",1.6643,0.7957102654520001,4.375705843101615
"CCOc1cc(C(F)(F)F)nc(CN)n1
",1.3528,0.8455770328919999,2.6483738880346848
"O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
",2.5739,0.5958210307240001,2.248213813401854
"O=c1oc2ccc(Cl)cc2cc1-c1nnc(-c2cccc(F)c2)o1
",4.3025,0.486861239497,2.2406455130201195
"CN(C)/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O
",3.2168,0.598437996573,2.4503049079385395
"COc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)CCO3)cc1F
",2.8087,0.893827755215,2.5789377118783783
"CCCc1cc(NC(=O)Cc2ccc(Cl)cc2Cl)n(C)n1
",3.8606,0.877855899786,2.2365635143313742
"Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)Nc2ccccc2C)cc1C
",3.41276,0.914687267032,2.36263291833488
"COC(CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21)OC
",1.8536,0.633207690611,2.4926125764761253
"Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@@H]3C[C@H]3C)CC1)N2
",3.37372,0.851709597768,4.292747220277779
"COC[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)cc2F)CC1
",1.47532,0.8285123030410001,2.6099818127215
"Nc1c(NCc2ccco2)ncnc1NNC(=O)c1ccccn1
",1.4158,0.505554942712,2.4377319248691407
"CCC(CC)NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1
",2.6669,0.6122583434000001,2.443949635541566
"Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1ccccc1
",4.7828,0.438768377028,2.9434619783334353
"COC[C@@H]1CCCN(C(=O)c2ccc(NCc3ccncc3C)nc2)C1
",2.8957200000000003,0.856817752272,2.8217350219214796
"CC(C)n1cnnc1C[NH2+][C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
",2.1372,0.919642704841,5.421956401807028
"CO[C@H]1[C@@H]2CCC[C@@H]2C(=O)C[C@@H]2CC[C@@]3(C2)O[C@H]13
",2.3282,0.671278500905,6.213346804326117
"C[C@H]1CCc2c(C(=O)NCc3ccc([S@](C)=O)cc3)csc2C1
",3.5403,0.89772447111,3.189071214419995
"C[NH2+][C@H](c1cccc(Cl)c1)[C@@H]1CCc2cccnc21
",2.6993,0.911431930861,3.8351407507587343
"O=C(NCCN1C(=O)CCC1=O)N[C@H](c1ccc(F)cc1)C1CCCC1
",2.5052,0.763448547147,2.7621146809651407
"Cn1ncc2c1CCC[C@@H]2[NH2+]CCS(=O)(=O)NC[C@@H]1CCCCO1
",-0.1506,0.732700341341,4.2843672503242685
"O=C([O-])[C@@H]1C[NH2+]CCN1C(=O)N[C@@H]1CCOC1
",-3.5176,0.532872811179,4.850475819144704
"CO/N=C/c1ccc(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)cc1
",2.5175,0.603058871659,3.1254578021496098
"CC(C)(C)C(=O)/C=C1/SCC(=O)N1Cc1cc2c(cc1Br)OCCO2
",3.7523,0.669486681927,2.867102741193364
"COc1cccc([C@H](NC(=O)N(C)C[C@@H](C)O)c2ccccc2Cl)c1
",3.4602,0.809069320798,2.9222980570928296
"CC[NH2+][C@@H](C)c1ccc(Oc2cccc(F)c2)c(F)c1
",3.4014,0.873114349831,3.2785501849921155
"O=C(c1c(F)cccc1F)N1CCC(c2nnc3n2CCC3)CC1
",2.5223,0.847785811656,2.4005625698763065
"COC(=O)c1c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)sc(C)c1C
",5.17724,0.43139002677,2.3312946850347576
"C#CCN1CCN(C(=O)NCCOCCC(C)C)CC1
",1.0095,0.567251950077,2.3978561800068228
"[NH2+]=C(c1ncc(Cl)cc1Cl)N1CCOCC1
",0.2263,0.595411221657,3.0534961676560246
"Cc1ccc2oc(C(=O)Nc3ccc4oc(C)nc4c3)cc(=O)c2c1
",3.80334,0.584064233473,2.2602033488526985
"Cc1n[nH]c(C)c1CCC(=O)N(C)Cc1csc2ccccc12
",3.83244,0.749840653305,2.4499085303702817
"O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1ccsc1
",4.6583,0.808377739974,2.0022909979699524
"O=C(c1ccc(NCc2cccnc2Cl)cc1Cl)N1CCCCC1
",4.6266,0.769487697056,2.095995345796039
"CCC(CC)N(C)C(=O)COc1ccc2ccc(=O)oc2c1
",2.8188,0.764823301992,2.376756144072002
"C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@@H](C)O1
",2.287,0.6716928390510001,2.8942234731069036
"N#Cc1ccc(N(C(=O)c2cn(-c3ccccc3)nn2)C2CC2)cc1
",2.94818,0.7305149459870001,2.38834931309972
"O=C1COc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2N1
",1.3851,0.583517734725,2.985830643042993
"Cc1c(C#N)c(N)c(-[n+]2ccccc2)c(O)c1C#N
",1.30288,0.595933961344,3.263494209796706
"Cc1cc(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)no1
",3.78082,0.90995756552,2.466181008526716
"COc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
",4.138,0.410231064449,2.040499109555414
"Cn1ncc(NC(=O)c2cccs2)c(N2CCOCC2)c1=O
",0.9307,0.923833097345,2.463984895648295
"Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N[C@@H]1CCc2ccccc21
",4.660819999999998,0.6556154792109999,2.785345483459942
"C[C@@H](NC(=O)NCCC(=O)NC1CC1)C(=O)[O-]
",-1.9073,0.535891684517,3.0087973450676064
"O[C@@H](CSc1nccn1-c1ccccc1)C(F)(F)F
",2.8876,0.872096431209,2.818281767709477
"O=S(=O)(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)c1ccc(Cl)cc1
",4.1921,0.627363677112,2.4049972882524067
"CC[C@@]1(C)C[C@@](O)([C@@H]2CCOC3(CCOCC3)C2)CCO1
",2.6724,0.847883629983,4.804391294728706
"COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)c1
",3.6546,0.510452163707,3.2736901865484205
"Cc1ccnc(N2CCC[C@H](c3noc(C)n3)C2)n1
",1.86044,0.8249802113420001,2.9801780284298904
"C=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3
",4.0216,0.403217513156,3.321513098150628
"CNC(=O)CC[NH+](C)Cc1ccc(OC(F)F)cc1
",0.4388,0.7727535783249999,3.7430466890000886
"CCNc1cc[nH+]c(CN2CCO[C@H]3CCCC[C@@H]32)c1
",2.0759,0.91876308563,4.268683165029353
"CC(=O)Nc1cn(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cn1
",2.8117,0.737496436475,2.2481460801812165
"O=C(C[NH+]1CCCC1)NCCn1ncc(-c2ccncc2)c1C1CC1
",0.6174,0.790929619106,3.6589110886529337
"O=C1CCCC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)n1nnnc1N2
",3.0019,0.857640392673,3.3332154390951274
"COc1cccc(C[NH2+]C2CCCCC2)c1O
",1.7969,0.842957862396,3.2343143055454235
"CCn1c(SC)nnc1[C@H]1CCCN(Cc2ccccc2)C1
",3.3995,0.77609447471,2.580478110798424
"COc1cc(Br)c(O[C@@H](C)C#N)cc1Br
",3.51108,0.829666460509,2.9478696512617386
"NS(=O)(=O)c1ccc(C/N=C/c2cc(Br)c(O)c(Br)c2)cc1
",3.1837,0.6942185380429999,2.477755664879064
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)O[C@@H](C)Cn2cccn2)cc1
",2.31442,0.7576445568160001,3.2016893331774323
"COc1ccc(N2CCN([C@H](C)c3nc(C(C)(C)C)no3)CC2)cc1
",3.2589,0.8346009121150001,2.7040776037992984
"Cc1ccc(C[NH2+]Cc2ccc(C)s2)c(OC[C@@H]2CCOC2)c1
",3.0438400000000003,0.8360983259639999,3.690742729082629
"C[NH+](C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
",1.3623,0.772350885557,5.473507839285473
"Cc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1C(N)=O
",0.8918200000000001,0.911027976876,2.8581928302637887
"COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCC2)N(Cc2ccccc2F)C1=O
",4.2711,0.549833958632,3.1676395113310627
"N#CC(C#N)=C(SCc1ccccc1)SCc1ccccc1
",5.11196,0.665717050369,2.5472144629559867
"COCCNC1(C#N)CN(C(=O)OC(C)(C)C)C1
",0.73548,0.7625144101469999,2.8015286829477244
"CC(=O)c1c(C)nc(-c2ccco2)nc1[S-]
",2.15342,0.453246082767,3.1202285452784015
"C#CC(C)(C)[NH2+]C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.3978,0.657807439123,5.592343376077607
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCN([C@H]2CCC[NH+](C)C2)CC1
",-0.3203,0.7855411934659999,4.55434157113236
"CNS(=O)(=O)c1ccc(C[NH2+]C[C@@H]2CN(C)CCO2)o1
",-1.4183,0.712498746049,4.139672163014092
"CN[C@@H](c1ccc(OC)cc1)C(C)(C)[NH+](C)C
",0.8788,0.807030229886,3.5516342681445305
"COc1ccc(C[C@@H](/C(N)=N/O)c2nc3ccccc3[nH]2)cc1
",2.6442,0.290968342804,2.7319351515855
"Cc1cnc2c(S(=O)(=O)N[C@@H](C)c3ccccc3Cl)cccc2c1
",4.23612,0.726328362526,2.5854516039564484
"C[C@@H](CNC(=O)C[C@@H]1SC(N)=NC1=O)C[NH+]1CCCCC1
",-0.8457,0.624276983524,4.694329112625496
"CCCCCNC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1
",3.2536,0.745051953204,2.9121128987199243
"Cc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(C[NH2+]CCC[NH+]3CCCCCC3)cc12
",1.07372,0.514162363604,4.2087111680167055
"Cc1nc2ccccn2c1C(=O)N(CCc1cccs1)Cc1ccco1
",4.18232,0.494745603947,2.526919368006171
"CC(C)COC(=O)N1CCC[NH+](Cc2cn(C)nc2-c2cccnc2)CC1
",1.3653,0.8702134753120001,3.95675970208805
"Cc1ccc(=O)n([C@@H](C)C(=O)N2CCCC[C@H]2C)n1
",1.5137200000000002,0.8202297860169999,3.0439449411836943
"CC(=O)c1cccc(OCC(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1
",4.8338,0.408938730391,2.0294628498969107
"Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)O[C@@H](C)C(=O)NC3CC3)c12
",2.82912,0.679128273834,2.8530887250650725
"Cc1c(C[NH+]2CCn3nc(C(=O)NCCO)cc3C2)[nH]c2ccc(F)cc12
",0.13272,0.527079707239,4.0864873744157215
"CC[C@H](C)N(C)c1ccc(F)cc1C=O
",2.8729,0.705066926215,2.8771227281848137
"O=C([O-])CCS[C@H]1CC(=O)c2ccccc2C1=O
",0.6975,0.812935738546,3.5009012661420424
"Cc1ccc(-n2c(C)nnc2SCc2cc(F)cc3c2OCOC3)cc1
",4.18204,0.618829154011,2.5065771817713536
"CC1=C(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C[C@H](C)N1CC(F)(F)F
",4.8096,0.534704688105,3.4943523783828234
"COc1ccccc1COc1cccc(NC(=O)[C@H](C)n2cncn2)c1C
",3.37382,0.6801884405099999,2.619782279510627
"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@H]1CCCO1
",-1.7636,0.714156941794,3.956426190268052
"CSCCC(=O)N1CC[C@@]2(CCCN(Cc3ccccc3F)C2=O)C1
",2.9199,0.7996087296240001,3.3547683205939065
"CC[C@@H](NC(=O)N(C)CCNS(C)(=O)=O)c1ccncc1
",0.7233,0.789035988495,2.8865539788009205
"CCO[C@@H]1C[C@H]1C(=O)Nc1cc(Cl)ccc1-n1cccn1
",2.8892,0.916412876392,3.1280161269670868
"CS[C@@H](CNC(=O)[C@@H](O)c1ccccc1)c1cccc(Cl)c1
",3.5939,0.826568590131,3.02916618630232
"COc1cccc(Nc2nc(C)c(C(=O)Nc3ccc(F)cc3)s2)c1
",4.59512,0.669732412025,1.922127075829948
"C[NH+](CCCOc1ccc(F)cc1)CC(=O)N1CCNC(=O)C1
",-0.9323,0.668365696714,3.602932074662423
"C[C@H](Sc1ccccn1)C(=O)N(C)CC(=O)Nc1ccccc1
",2.6593,0.824684253587,2.4514731397511813
"O=C(N[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccncc1
",1.655,0.921002920345,2.4363948530780384
"Cc1c(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cnn1C
",3.93142,0.61353962694,2.2632294168972984
"CN(C)c1ccc(CCCNC(=O)N[C@H]2CCC[C@@H]2CO)cc1
",2.1454,0.677190940147,2.9025793801004682
"Fc1cc(CN2CCC[C@H](CN3CCOCC3)C2)cc(C(F)(F)F)c1
",3.3887,0.750836590097,2.733605878060249
"CC(C)n1c([C@@H]2CCCN(C(=O)CCC3CCCC3)C2)nn(C)c1=O
",2.8391,0.8161543069230001,3.1019903510520446
"O=C(NCc1cccc(F)c1)NCc1ccc(C(=O)[O-])o1
",0.7816,0.864864558953,2.4268253674986617
"CCC(=O)N1CCC[C@H](C(=O)NCC(=O)OC2CCCCC2)C1
",1.6271,0.786639469446,2.652180595372481
"CCCc1ccc(C(=O)/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1
",4.33718,0.249585489658,2.157251862543406
"CSc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@H]3S2)cc1
",2.7185,0.528636871715,3.8468056388150065
"Cc1c(CN(C)C[C@H]2CC[NH+](Cc3ccccc3)C2)cc(C#N)n1C
",1.742,0.878265686096,4.339234728627053
"CC[NH2+][C@@H](C)c1ccccc1N(CC)c1ccccc1
",3.4889,0.8317961971629999,3.363008339995007
"COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@H]2C3=C(C)C)cc1
",1.9922,0.86195839144,4.4181983235216595
"CC(=O)c1ccc(N2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)cc1
",2.1728,0.868412562368,4.085638501084311
"N#Cc1cccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",0.70818,0.769537795031,3.367823511017344
"C[C@@H](Nc1ncc(Br)cn1)c1cccc(NC(=O)c2ccccc2)c1
",4.6645,0.6279747848030001,2.427929307096001
"COC(=O)c1cc(NC(=O)c2cn(C)nc2C(C)(C)C)c(F)cc1F
",3.0347,0.8533245841570001,2.441406480931887
"CCc1ccsc1CNC(=O)c1cccnc1-n1cccn1
",2.8212,0.78258379104,2.559723597571372
"COc1cccc([C@H](O)CSc2ncn(-c3ccccc3)n2)c1
",3.1016,0.6961434632,2.681467642974708
"CCCN(Cc1cccc(F)c1Cl)S(=O)(=O)N1CCCCC1
",3.4218,0.7737641198280001,2.3290118817769208
"CC(C)(C)[NH2+]C[C@H](C[C@H]1CCCO1)c1cccc(Cl)c1
",3.3546,0.869136685225,3.860771323904377
"C[C@@H](CO)[C@@H](C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-]
",2.0199,0.584152567245,3.362087199754063
"N#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1nccs1
",3.4812800000000004,0.681749982308,2.4301869492375925
"O=C(NC[C@@H]1CCOC1)N[C@@H]1CCSc2ccc(Cl)cc21
",3.2126,0.8827592055239999,3.223052116878814
"Cc1nc(CS(=O)(=O)[C@@H](C)C(=O)NCC(F)(F)F)sc1C
",1.74174,0.889426976818,3.2568184862233216
"CC[NH+](CC)C1(C(=O)c2ccc(F)cc2)CCCC1
",2.2459,0.8112351171950001,3.4379418317683488
"C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O
",4.0874,0.64690915783,3.808294243518779
"COC(=O)c1ccc(CNC(=O)CNC(=O)c2cccc(Br)c2)cc1
",2.2819,0.7241527750010001,1.7686294779348837
"C[NH+](C)CCC=C1c2cc(F)ccc2Sc2ccc(Cl)cc21
",3.91,0.7353785291930001,3.3847260867152924
"COc1cccc2c1CCC1=C2C[C@@H]2C(=O)[C@@]1(C)CC[C@@H]2O
",3.145,0.854317048738,4.597683494394138
"CCN(CC(C)(C)O)C(=O)NCCCC(=O)[O-]
",-0.6811,0.606415034966,3.1115039944279683
"C[C@H]([NH2+]Cc1cn2ccccc2n1)c1cccc2ccccc12
",3.3121,0.605459737847,3.370022255657898
"CCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
",4.35662,0.781687989408,3.418556374924643
"C[C@H](CC(=O)N[C@H](C)c1nc2ccccc2[nH]1)Cc1cccc(F)c1
",4.1481,0.68141958206,2.892773840219686
"Cc1cc(SCC(=O)Nc2cccc(Cl)c2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
",3.94832,0.5072372835310001,2.334199950341836
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)C(=O)c1ccnc(OC(C)(C)C)c1
",2.8244,0.8397351129180001,4.343187302676183
"Cc1noc([C@@H]2CCCN(C(=O)NCCc3cnn(-c4ccccc4)c3)C2)n1
",2.69542,0.731862675079,2.8849181202724523
"CC[C@H](C#N)OC(=O)CCNC(=O)C1CCCCC1
",1.91838,0.749212841081,2.799793233602076
"Cc1c(F)cccc1NC(=O)CCc1nc(C(C)C)no1
",3.21182,0.904122680136,2.1562749201669185
"CCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnn1-c1ccc(OC(F)F)cc1
",4.7022,0.554678410002,2.347670510958764
"Cc1cscc1CN[C@@H](C)C#N
",2.0582,0.775964175406,3.6216236533062176
"COC(=O)c1ccc(CNc2cccc(C[NH+](C)C)c2)o1
",1.3228,0.796467106562,3.012693685621218
"CCOc1cccc(CNC(=O)[C@H]2CCO[C@H]2C)c1OC(F)F
",2.7279,0.831458210753,3.2741131929702885
"O=C(CCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(Cl)cc1
",4.3713,0.4298078574600001,2.3287743232306277
"CC(C)c1ccc(CSc2nnc(Cn3cncn3)o2)cc1
",3.1251,0.64236561278,2.3961334533406013
"COc1ccc(Cl)cc1NC(=O)Cn1cccn1
",2.1838,0.924730192984,1.8674226658109188
"CCc1ccc(NC(=O)[C@H](C)[S@@](=O)Cc2nc(C)c(C)s2)cc1
",3.59824,0.844110630131,3.226430741047212
"Clc1ccc(C[NH2+][C@@H]2CCO[C@@]3(CCSC3)C2)cc1
",2.4581,0.927004878347,4.920756169330441
"NC(=O)[C@H]1CCCN(C(=O)CNc2ccccc2C#Cc2ccccc2)C1
",2.2222,0.822358935147,2.710315423289924
"CC(C)Oc1ccc(NC(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1
",4.4828,0.735945308301,2.261533506201124
"O=C(Nc1ccncc1)C1(c2ccccc2)CCC1
",3.142,0.8990582516850001,1.9614220903776636
"Cc1sc2ncnc(N[C@@H](C)C(=O)NCc3ccccc3)c2c1C
",3.4249400000000003,0.731335156666,2.5983512595247618
"CC[C@H](C)C(=O)NC1(c2ccc(F)cc2F)CCOCC1
",3.1328,0.914603008815,3.0336087603170467
"C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1
",0.6206,0.896622889908,4.5902670300683495
"Cc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1
",-0.54528,0.540460252151,3.5700688984837634
"COc1cc(Cl)c(C)cc1NC(=O)c1cn2cccnc2n1
",2.95202,0.7987953773090001,2.340216905573854
"CCOC(=O)c1nc([C@H]([NH3+])c2ccc(F)c(Br)c2)no1
",1.4792,0.8559372124060001,3.6661452998772286
"COc1ccc(N2CCC(NC(=O)NC[C@@H]3CCCO3)CC2)cc1
",2.1422,0.869658725769,2.475041369414871
"N#Cc1ccc(N(C(=O)c2cc3ccccc3c(Cl)n2)C2CC2)cc1
",4.5690800000000005,0.623266867612,2.4347428938147804
"Cc1nc(C[NH+]2[C@H]3CC[C@@H]2CC(C)(O)C3)oc1C
",0.7521399999999999,0.829130941613,6.061045784684397
"Cc1ncsc1COC(=O)c1cccc(-n2nc([O-])ccc2=O)c1
",1.42802,0.672244385897,2.9263678718633215
"CCC(C)(C)OC[C@H](CS)C(C)(C)C
",3.7837,0.670212461049,3.6457651950730354
"COc1cc(C(=O)NC[C@@H]2Cc3cc(C(C)(C)C)ccc3O2)cc(OC)c1OC
",3.7434,0.7783827884569999,2.697351261671354
"O=C(CCc1cccc(F)c1F)NC[C@@H](O)c1ccc(Cl)cc1
",3.4006,0.830239526281,2.423586353508579
"Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(-c3ccncc3)[nH]n2)c1
",3.48264,0.77652145593,3.207090778890993
"CN(C)C(=O)Cn1cc(NC(=O)C(=O)NCCC2=CCCCC2)cn1
",0.9165,0.599436958626,2.5837149724403794
"Cc1ccc2cc(C(=O)Nc3ccc(=O)n(C)c3)c(C)nc2c1
",2.80264,0.786526418266,2.149570542204604
"O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1-c1ccc(Cl)cc1
",1.5225,0.883400680458,3.175092768634463
"[NH3+]C1CCN(CC[NH+]2CCCCCCC2)CC1
",-0.4583,0.715728469679,4.4726281203020966
"O=C(Nc1nc2ccccc2s1)c1ccc(N2CCNC2=O)cc1
",3.0782,0.761256618634,2.050567749044964
"C[C@H](NCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2
",3.8646,0.756018341162,2.9998449005836143
"CC(=O)[C@@H](C)S[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1
",1.2244,0.821805696749,3.1467769986523173
"CC(C)[C@@H](C)S(=O)(=O)Cc1csc(-c2ccccc2F)n1
",3.9085,0.8086297741490001,2.975951549651123
"O=C1C(/C=N/C2CCCCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
",4.4623,0.493322436293,2.917394591850897
"O=C([O-])[C@@H](F)Oc1ccc(F)c(Cl)c1
",0.9034,0.77369001358,3.272624820852661
"CC1CC[NH+](Cc2ccc(C[NH3+])cn2)CC1
",-0.3617,0.7452744931280001,4.6225391107998375
"C[C@H]1CN(S(=O)(=O)CCNC(=O)C#Cc2ccccc2)C[C@H](C)O1
",0.5933,0.82206629035,3.3178328420978405
"CSCCc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1
",2.0086,0.648772203939,3.6229639224806167
"CCN(CC(F)(F)F)c1ccc([C@H](C)[NH2+]C)c(O)c1
",2.035,0.868428604429,3.8221246298284894
"COc1ncc(C)cc1NCc1ccn(-c2ccccc2)n1
",3.1964200000000003,0.7732292726469999,2.264242347571372
"CC(C)c1nc(CN2CCc3c(cccc3N3CCOC3=O)C2)no1
",2.7079,0.84672241234,2.7204050823304886
"Cc1ccccc1C(=O)NC1CC[NH+]([C@H](C)c2ccccc2Cl)CC1
",3.18672,0.852650118326,3.4824760839107363
"Cc1cc(C)cc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1
",3.15314,0.853813363762,1.8891790279251983
"Cc1ccc(C)n1-c1c(C(=O)NCCC[NH+](C)C2CCCCC2)sc2ncccc12
",3.67114,0.552340320892,3.9154064417613057
"C[C@H](CNC(=O)C(=O)Nc1cccc([S@@](C)=O)c1)Oc1ccccc1
",1.9462,0.7757157869660001,2.977396489964306
"O=S(=O)(c1ccccc1)N1CC[NH+](CCOc2ccccc2)CC1
",0.6548,0.850095715765,2.9652743424515577
"CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1
",3.2495,0.630091358716,3.0915581005628066
"CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(O)c(OC)c1
",1.934,0.8325441252050001,2.725594208657462
"O=C([O-])COc1cc(-c2ccccc2)nc(NCc2ccc(Cl)cc2)n1
",2.5378,0.6880015522830001,2.4161562586944303
"c1cnc(N2CCN(Cc3nnnn3C3CC3)CC2)nc1
",0.1202,0.810705560768,2.377655282963186
"CCOc1cc(Br)c2c(c1)[C@@H]([NH2+]C)CCC2
",2.4184,0.906530992321,3.8688915462676894
"COc1ccc([C@@H](C)[NH2+]CC2(CO)CCOCC2)cc1F
",1.2478,0.840663425423,3.744180589656613
"COc1ccc(OC)c([C@@H](C)NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1
",4.0083,0.644492239396,2.6965161081824363
"COc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
",4.928,0.505854267655,2.1788751779314826
"COc1ccc(CNC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cc1O
",3.2475400000000003,0.559281140912,2.215440150203792
"CC[C@@H]1CCCC[C@@H]1N(C)C(=O)Nc1ccc(C(=O)NC)cc1Cl
",4.1321,0.823501630713,3.0262776182172435
"COCCn1cc(NC(=O)C(=O)N[C@@H](C)c2ccc(C)c(F)c2)cn1
",1.79292,0.785218452797,2.739520862279948
"CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccco4)c3)c2)n1
",2.7928,0.522829340309,2.6956030418484045
"CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1
",2.5968,0.755105098345,2.6563641678925163
"C[NH2+][C@H](c1ccc(F)c(C)c1)[C@H]1CSCCO1
",1.50042,0.895233849903,4.384013319144704
"Nc1cccc(Br)c1Cn1cc(Cl)c(=O)[nH]c1=O
",1.5830000000000002,0.827805243615,2.5175067917689944
"Cc1cc(OCC(=O)Oc2ccccc2C)ccc1Cl
",3.94124,0.610408251558,1.7796278833035257
"CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](CC)CC2)cc1Cl
",0.1062,0.718350647377,3.3056203887052633
"CC(=O)c1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
",3.6982,0.7899632690899999,2.426833335617508
"Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cc(C)ccc3C)C([O-])=N2)cc1
",1.67346,0.545404155938,3.50855431722691
"O=C(NCc1ccccc1)c1ccc(CNC(=O)c2ccc(N3CCCOC3=O)cc2)cc1
",3.8933,0.5609654905179999,2.0345165261673515
"CCCOc1ccccc1/C=C/C(=O)Nc1nnc(C2CC2)s1
",3.8562,0.75866359087,2.2722432694773325
"CC(C)[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1
",-1.5603,0.605567657892,5.707985414096601
"NC(=O)C[NH+]1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1
",-0.0522,0.7532171135369999,3.7050921933072
"OCCCC[C@@H]1Nc2ccc(F)cc2[C@H]2OCCC[C@@H]12
",3.2501,0.817897281753,3.5612996560630457
"COCc1nc([C@H](C)OC)[nH]c(=O)c1I
",1.2283,0.856504125183,3.5500492666463512
"CC(C)CC(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.4353,0.906363306108,2.147598592594236
"NC(=O)CNC(=O)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
",1.4104,0.887225633154,2.8370298403878937
"Cc1ccc(-n2c(N3CCOCC3)nc3cc(C(=O)NCc4cccs4)ccc3c2=O)cc1C
",3.83064,0.460998838649,2.4483462415595945
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)C[C@@H](C)O1
",2.5961,0.777449999507,2.7404635819022958
"O=C([O-])[C@@H]1CC2(CCN(C(=O)CCCn3cc[nH+]c3)CC2)C[NH2+]1
",-2.2232,0.705520645928,5.5065822784489145
"C[C@H](CNC(=O)N(C)Cc1ccc(C(F)(F)F)cc1)c1ccsc1
",4.712,0.7899435416959999,2.7805288819023843
"COc1ccc(C(/N=N/c2cccnc2)=N\Nc2nc3ccccc3nc2Cl)cc1
",5.2444,0.199440619541,2.7178621446263023
"Cc1ccc(NC(=O)[C@H]2CCCCN2C(=O)c2ccccc2)c(C)c1
",3.93684,0.8916833734649999,2.181877600703801
"Cc1ccc(C)c(NC(=O)NC[C@@]2(O)CCCc3ccccc32)c1
",3.64904,0.78555429333,2.704610309298518
"O=C(NCC[C@@H]1CCC[NH2+]C1)N[C@H]1CCOC1
",-0.562,0.643651786144,4.319400011452397
"C[C@H](NC(=O)c1cccnc1)c1nc2ccccc2n1[C@H](C)c1ccccc1
",4.5316,0.5367207189500001,2.8169446665821947
"CCCN1C(=O)CCc2cc(NC(=O)c3ccc(F)nc3)ccc21
",3.1622,0.8652215328239999,2.209678731591829
"COC[C@@H](O)C[NH+](C)[C@@H]1CCOC2(CCCC2)C1
",0.000200000000001,0.750374978397,5.294687534677593
"Cc1csc(CNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)n1
",1.7094200000000002,0.917281460294,2.8291187357984224
"O=C(NCC1CC1)N[C@H]1CCO[C@]2(CCSC2)C1
",1.7503,0.82741577493,4.149227216463942
"Cc1c(CNc2ccc(CC#N)cc2)cnn1C
",2.4067,0.8926413774330001,2.23015931739463
"O=C(NCc1cccnc1Oc1cccc(F)c1)c1cnn(-c2ccccc2)n1
",3.5237,0.533010993456,2.3253367767248445
"C[S@@](=O)CCNC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCOCC1
",2.3147,0.780585217975,3.3406310307593774
"O=C(Nc1nncs1)C1CCN(C(=O)NC2CCCCCCC2)CC1
",3.0111,0.852705221743,2.3042811624147888
"Cc1ccccc1CSc1cccc(C(=O)[O-])n1
",2.04582,0.7911729576909999,2.5432670097023227
"N#Cc1cncc(C(F)(F)F)c1
",1.97208,0.6026181353410001,2.3605055037155296
"Cc1noc(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
",3.43474,0.5696870705479999,2.3401598827171544
"O=C1C[C@]2(CCN(C(=O)CCn3cc(Cl)cn3)C2)C(=O)N1
",0.1918,0.828216718642,3.702209605817172
"Clc1ccc2nnn(OC/C=C/c3ccccc3)c2c1
",3.2267,0.727262882945,2.428185417294958
"CC(C)n1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C#N)c1=O
",4.85618,0.462177308728,2.479942144299219
"C[C@@H]1COC[C@@H](C)N1C(=O)c1cccc(OCC(F)F)n1
",1.9749,0.857510284406,3.5501011667548847
"CCc1nn(C)cc1CNC(=O)c1ccc(F)c(CSC)c1
",2.9146,0.882104763745,2.499026761978685
"Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1F
",-0.8329799999999999,0.680154015923,3.8630595630096334
"Cc1ccccc1CCC(=O)N1CCC(Cn2cc([C@H](C)O)nn2)CC1
",2.51122,0.8620804209209999,2.8412342235846832
"CCOC(=O)C1CCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)CC1
",3.5634,0.761790156791,2.165414893542257
"CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CC[NH+](Cc1cn(C)c3ccccc13)C2
",2.497,0.44760816902,3.8275226248808374
"CC[C@H](NC(=O)Nc1ccc(F)c(C#N)c1)C(=O)N1CCOCC1
",1.45628,0.880059282072,2.7250022354145447
"CC(C)Oc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1
",3.751,0.613555823728,2.1168313959100904
"Cc1nc(NC(=O)c2ccncc2C#CCCO)sc1C
",2.14114,0.854830752176,2.57202693203582
"C[C@@]1(C(=O)NCc2ccc(F)cc2)Cn2cnc(C(=O)NCc3ccccc3F)c2C(=O)N1C1CC1
",2.7846,0.526033920145,3.1766263646934
"CN(C[C@H]1CCC[NH+]1C)C(=O)C1(C(N)=S)CCCCC1
",0.3585,0.7533960510009999,4.7018557145137665
"CCOc1cc(C)ccc1NCC(=O)N1C[C@@H](C)O[C@H](C)C1
",2.44142,0.907352925143,2.8892362672525684
"Cc1cnc(NC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)s1
",4.02122,0.7050233439839999,2.460441432783499
"CCCC[NH+](C)Cc1ccccc1N1CCOCC1
",1.338,0.843141979881,3.5380622242340856
"COC[C@H](C)NC(=O)N[C@@H]1CCN(c2ccc(C)cc2)C1=O
",1.43442,0.873249802697,2.9031051197115865
"CSc1ccccc1[C@H](C(=O)[O-])[NH+](C)CCc1cnn(C)c1
",-0.3096,0.7364349084559999,4.469786078097462
"COc1ccc2c(c1)[C@@]([NH3+])(Cc1cccs1)CC2
",2.3828,0.904085353961,3.4439119880355333
"CCCN(CC(=O)NC)C(=O)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1
",2.8981,0.833760121941,2.958793378409849
"Nc1cccc(S(=O)(=O)[N-]c2nnc([S-])s2)c1
",1.4202,0.683230166208,4.2570420319223885
"COC[C@@H]1CC[NH+](Cc2cn(C)nc2-c2ccccc2F)C1
",1.2774,0.912528971218,4.2762494900952985
"C[C@H](N[C@H](C)c1ccncc1)c1nc2c(s1)CCCC2
",3.8287,0.8995469612729999,3.2257298403878933
"C[C@H]([NH2+]Cc1ccc2c(c1)OCO2)C(=O)Nc1cc(Cl)ccc1Cl
",2.8127,0.8476800186200001,3.3143908522849426
"Cc1ccc(CCC(=O)N2CCC(OCc3ccccc3C)CC2)cc1
",4.44384,0.7365190423899999,1.9648141048482763
"CC(C)OCCS(=O)(=O)[N-]c1ccc2c(c1)CCO2
",2.3815,0.8045266155040001,3.5666405255274203
"CC(=O)c1cc(C[NH+]2CCO[C@H](Cc3ccccc3)C2)cs1
",1.9771,0.859821475464,4.166906392567826
"CCC(=O)N1CCc2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2C1
",3.9564,0.824886116023,2.0313835435177143
"CC[C@@H](C)C[C@H](C)n1c([C@@H](C)Cl)nc2c(C)nn(CC)c21
",4.85812,0.683268781104,3.966324487545611
"O=C(C1CC1)N1CCC[C@@H](c2cc(Oc3cccc(F)c3)nc(-c3cccnc3)n2)C1
",4.586,0.579659407796,2.9628036975986785
"COc1ccc(N2C[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC
",2.1473,0.604566292256,2.5076839883630857
"CO[C@H]1CCCN(C(=O)Nc2ccc(OC(C)C)cc2F)C1
",3.2556,0.913358357391,2.593394650048108
"CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc1
",1.8908,0.599815207404,2.4877970602457538
"C[C@H](C(=O)NCc1cccs1)N1CC[NH+](Cc2ccccc2)CC1
",1.1535,0.83538350881,3.617885105678608
"COc1cccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(Cl)cc2)c1
",5.32062,0.36093422473,2.1324462732496983
"CC[NH2+][C@H](CC1CC1)c1cc(F)c(C)cc1F
",2.69772,0.8110528757179999,3.9096699872080753
"CC(=O)NC[C@H]1CCC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)C1
",0.6086,0.837632603373,4.167349685707668
"C[C@H](NC(=O)[C@@H](C)n1cccn1)c1c(F)cccc1Cl
",3.114,0.929718447817,3.0867698403878934
"FC(F)(F)c1cccc(-c2nnn(C/C=C/Cl)n2)c1
",3.1114,0.860243585962,2.6723200610862
"CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccccc3)c2C)c1
",5.03852,0.45787106298,2.1849962536037784
"CCOC(=O)/C(CC)=C(\C)NNC(=O)c1ccccc1I
",2.7727,0.33059935074700003,2.5538598147641545
"CN[C@H](c1ccc(C(C)C)cc1)[C@@H]1CN2CC[NH+]1CC2
",0.6532,0.855771836512,5.084916355019977
"COc1ccc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)CCO3)cc1OC
",4.0077,0.854455466418,2.575429032757381
"CCN(CC)C(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cn(C)nc2C)cc1
",2.25002,0.80264320872,2.720690142800601
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4scnc4c3)cc2)C1
",3.9692,0.6750779123739999,2.638771961735868
"CCN(C)c1cccc(NC(=O)C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c1
",1.3066,0.7550590508730001,3.273278149844732
"N#Cc1ccc(CN2CCO[C@H]([C@@H]3CCCO3)C2)o1
",1.53108,0.834235249188,3.5934643621473463
"CC[C@](C)(NC(=O)c1ccc2ccccc2c1O)C(=O)[O-]
",1.1938,0.894095187093,2.9754730071410016
"C[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(=O)n(-c3ccccc3)n2)C1
",2.4931,0.855111946371,2.8939010369052003
"CCc1nc2n(n1)CCC[C@H]2NC(=O)Nc1ccc(CC#N)cc1
",2.56318,0.901229466027,3.075238884942822
"O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)Cn1cc3ccccc3n1)CC2
",2.6142,0.441837131271,2.9129349385768624
"Cc1cccc(NC(=O)CCNC(=O)C[C@H](C)C(C)C)n1
",2.51702,0.809448027801,2.6100292824446463
"COCc1ccc([S@](=O)CC(=O)NCc2ccccc2)cc1
",2.257,0.8539116245749999,2.4960879665676536
"C[NH+](C1CCC([NH3+])CC1)[C@@H]1CCCC[C@@H]1O
",-0.6423,0.603059521168,5.650520771033203
"CCC(CC)[C@@H](C)[NH2+]C[C@@H]1Cc2ccccc2S1
",3.0915,0.824745155624,4.247899154246288
"CC(C)NC(=O)[C@@H]1CCC[C@H](NC(=O)c2cc(F)ccc2O)C1
",2.3445,0.796852523995,2.8270988729153452
"C=CCn1c(S)nnc1-c1ccc(C)c(C)c1
",3.03664,0.6578812261379999,2.382452506554141
"N#Cc1ccc(Cl)cc1NCc1ccc([N+](=O)[O-])c(F)c1
",3.87108,0.664526125022,2.184368288867184
"CCc1ccc(C(=O)Nc2ccc(OC)cc2C(=O)NC2CC2)o1
",2.9951,0.845273012233,2.038158406745472
"O=C(NCc1ccccc1)c1cnn2c1OCCC2
",1.5956,0.916230369323,2.341047844623418
"CCCCC1CCC(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)CC1
",4.34258,0.7409537849690001,2.287986900898961
"Cc1ccc(C)c([C@@H](N)C2([NH+](C)C)CCCCCC2)c1
",2.54074,0.8145825230439999,3.836030055121984
"CN(C(=O)c1ccccc1)c1cccc2ncccc12
",3.5114,0.6915882732340001,1.8004322410147786
"CC[C@]1(C)C[C@@H]([C@](O)(C(=O)OC)C(C)C)CCO1
",2.1418,0.7877526788629999,4.1051151848519085
"C#CCNCC(=O)NCCNC(=O)C(C)C
",-0.9024,0.407042554519,2.459931301824182
"CN(CCC#N)C(=O)CC[NH+](C1CC1)[C@@H]1CCCc2ccccc21
",1.87348,0.836801325609,4.219970152153897
"CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C1CC1
",3.8142,0.90478048015,2.626914172564522
"CCN(C(=O)Nc1ccc(C(=O)NC)cc1)[C@H](C)c1cc2ccccc2o1
",4.4074,0.673260881883,2.6484377372108217
"Cc1ccc(CS[C@H]2[NH+]=c3ccc([N+](=O)[O-])cc3=[NH+]2)cc1
",-1.46578,0.566603091718,4.188235152889989
"Cc1cc(NCc2ccc3c(c2)OCO3)c(C=O)c(=O)n1C[C@@H]1CCCO1
",2.48902,0.786597176151,3.0982313996212856
"COc1ccccc1OCCC(=O)N1CC[C@H](Cc2ccccc2)C1
",3.5553,0.755639544977,2.2944255399727123
"COc1ccc([C@H](C)NC(=O)c2cnn(C)c2C(=O)[O-])cc1
",0.2832,0.875822779857,2.8679956588753464
"CC(C)Cn1cc(NC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cn1
",3.7776,0.72344481911,2.100830500390689
"[NH3+][C@@H]1CCCC[C@H](c2cscc2Br)C1
",3.1688,0.751614497624,4.431505015303978
"C[C@H]1CCCCN1c1ncnc2onc(-c3cccc(Cl)c3)c12
",4.317,0.671893708002,2.901805415649793
"Cc1noc(NC(=O)CCOC(C)C)n1
",1.13162,0.803088168116,2.547618297040314
"O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.2017,0.6906138732350001,2.4039689619291504
"CCSc1cncc(N(C)CC(=O)Nc2ccccc2)n1
",2.6635,0.828229885529,2.3782290050475527
"Cc1ccc(C(=O)c2ccccc2C(=O)NCC(=O)NC(C)(C)C)cc1C
",3.1789400000000003,0.786751906103,2.0049386067273787
"CCOc1ccc([C@@H]2C[C@@H]2C[NH3+])cc1
",1.4307,0.777385520565,3.3848396306885933
"O=C1/C(=C/c2cccc(Cl)c2)COc2cc3c(cc21)OCO3
",3.7274,0.7309839231090001,2.4532358571867565
"C[NH2+][C@]1(C(=O)[O-])CC[C@@H](Sc2cc(F)ccc2F)C1
",0.2913,0.886160867391,4.6587047044973025
"COCCO[C@@H](C)C(=O)/N=c1\sccn1Cc1ccccc1F
",2.2158,0.7295302509389999,3.0740239089819497
"CC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)[O-])c1ccccc1
",2.1935,0.5890763555340001,3.300431232761748
"C=C1C[C@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](OC(=O)OCC)[C@]3(C)CC[C@H]12
",5.2261,0.473931997637,4.302157094165455
"CC(C)NC(=O)c1ccc(OCc2nc(-c3ccco3)cs2)cc1
",4.1203,0.703939344361,2.119549860846206
"CCOc1cccc([C@H](C)NC[C@H]2C[NH+]3CCN2CC3)c1
",0.3186,0.8086431003300001,4.91965304712117
"CC[C@@H](CSC)N(C)C(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1
",3.6165,0.717727652143,3.007771539245041
"CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](CC)c1ccc(C)cc1
",5.07332,0.729353858761,2.7160851957143723
"OCc1ccc(-c2ccnc(F)c2)cc1
",2.38,0.760427699761,1.8722984139738619
"CCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1=O
",2.742,0.898519080662,3.603799967184372
"CCCCc1nc2ccccc2[nH]1
",2.9055,0.75471380538,1.7765312479845343
"CC(=O)c1ccc(NC(=O)N[C@@H]2CC=CCC2)cc1C
",3.42782,0.640454923696,2.722701283893212
"CN(C)C(=O)c1ccc([C@H]2CN(Cc3ccnn3C)CCO2)nc1
",1.0904,0.851267141627,3.130294019705758
"C[C@@H]1Oc2ccccc2N(CC(=O)NC[C@@H]2CCOC2)C1=O
",0.9532,0.912358624975,3.0052055340513446
"C[S@](=O)c1nncn1Cc1coc(-c2ccc(F)cc2)n1
",1.8579,0.7400744933419999,3.252673614428451
"CCOc1ccccc1NC(=O)c1c(Cl)ccc(Cl)c1OC
",4.6530000000000005,0.8234321762960001,1.8959155387756592
"CC[NH+](CC)[C@H]1CCN(C(=O)C(=O)Nc2cccc(-c3nccs3)c2)C1
",1.2742,0.785063810851,3.806178298428757
"C[C@H]1CCC[NH+](CCNC(=O)C(=O)Nc2ccc3ncccc3c2)C1
",0.6043,0.72660608605,3.975272973480791
"COc1ccc(NC(=O)C[C@H](C)[NH2+]C2CCC(O)CC2)cc1
",1.2792,0.749447932957,3.4429504975850227
"Cc1csc(NC(=O)N2CCC[C@H]2Cc2ccccc2)n1
",3.69052,0.913573535597,2.5117986459543022
"CC[C@H]1C[NH2+]CCC12CCC2
",1.15,0.5906806379899999,5.3744675203195715
"CCN(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1NN
",1.92172,0.6409370577800001,2.725838921255852
"C[C@@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc3c(c2)COC3)C1
",2.5978,0.840103389658,3.1068538179702903
"Cc1ncsc1C(=O)N1CCC[C@@H](c2cc3nc(N(C)C)ncc3c(=O)[nH]2)C1
",2.16882,0.728893476967,3.3920919203532005
"COc1ccc([C@@H](C)[NH2+]Cc2nncn2C(C)C)cc1F
",1.8313,0.889770017517,3.7710716250385294
"CCCN1C(=O)[C@@H](CC(=O)NC(C)C)Sc2ncccc21
",2.2136,0.90824290963,2.9599758690703624
"Cc1ccc(CC(=O)NC[C@H](C2CC2)[NH+](C)C)cc1O
",0.28242,0.716071774618,3.653480404772336
"CCCCNC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21
",3.55222,0.7879933066660001,2.5033383402490412
"Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccccn4)CC3)c3ccccc3n2)n1
",2.9883,0.510339296354,2.3350861211848137
"Cc1cccc(C(=O)NNC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1
",3.37672,0.696760188849,2.3046583400088
"CCc1ccc([C@H](CO)NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1
",2.97232,0.877375325858,2.7988542181046436
"O=C(NCCCCN1CCOCC1)C(=O)Nc1cccc(F)c1
",0.9928,0.6136054176829999,1.9767201925542537
"N#CCOc1cccc(CC(=O)N[C@H]2CCCC[C@@H]2n2cccn2)c1
",2.62808,0.875058030101,3.205826082016092
"CCn1nc(C)c(NC(=O)NCCCc2cccc(OC)c2)c1C
",3.28274,0.752627275119,2.0769565697764705
"Cc1nc(C(C)(C)[NH2+]CC(=O)Nc2ccc(C(C)C)cc2)sc1C
",3.3205400000000003,0.827751368209,3.0931350525107284
"O=C(NCCOC1CCCCCC1)N1CC[C@@H]([N+]2=CCCC2)C1
",2.3868,0.479996335451,3.6659308529429655
"Cc1cc(O[C@@H](C)c2ccccc2)ccc1NC(=O)N1CC[C@@H](C)[C@@H](O)C1
",4.3696199999999985,0.806743437504,3.106688581409533
"Cc1ccc(NC(=O)CCSc2nnc(C(F)(F)F)n2N)cc1
",2.44002,0.641912598271,2.254040871874931
"CCN(Cc1cccc(C)n1)C(=O)NC[C@@H](C)C(=O)[O-]
",0.30752,0.829856991917,3.2408752765672078
"O=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",1.9176,0.676785523908,2.125441732696851
"O=C(NC[C@H]1CC[NH+](CCc2ccccc2)C1)c1nccn2ccnc12
",0.6066,0.697373540377,4.151756621373203
"O=C1N[C@H](c2cn(Cc3ccccc3)nc2-c2ccccc2)N2CCOC[C@@H]12
",2.4276,0.7619840794149999,3.256367280113244
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",4.66414,0.638602852074,2.606392868921217
"CC[C@@](C)([C@H](O)c1ccc(Cl)c(OC)c1)[NH+]1CCCCC1
",2.6195,0.8734863149869999,4.33451204208645
"C[C@H](CO)[C@H](C)Nc1nccc(OCc2ccccc2)n1
",2.4844,0.817885922887,3.0263368961978565
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",3.31782,0.6363568634210001,2.3017918189653197
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",1.0259,0.8680963266689999,2.1779412512168257
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",2.57632,0.807900616463,3.4788177992055456
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",2.9160000000000004,0.8137054687530001,2.4515274400608167
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",3.4076,0.6672552889360001,2.3297291311281736
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",3.4423,0.7643855267199999,2.428339284765752
"COc1c(C)c(OC)c(O)c([C@@H]([NH3+])CO)c1C
",0.30154000000000003,0.725001120058,3.8113836387739015
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",4.044,0.431985054497,2.7679812462039197
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",2.9796,0.682892226276,4.147546544847518
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",2.0567,0.899541051531,2.9025197047455062
"CNC(=O)[C@@H]1CCC[NH+]1Cc1ccc(OCc2ccccc2)c(OC)c1
",1.5675,0.799902432183,3.747827534460116
"CC(C)c1cc(C2CCN(C(=O)CS(C)(=O)=O)CC2)[nH]n1
",1.2837,0.917942781256,2.6971505030232628
"CC(=O)O[C@]1(C(C)=O)C[C@@H](O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
",3.5784,0.657789573599,5.123333861798019
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",-1.41002,0.488635371031,2.1488388723145158
"CCN(Cc1ccccc1)c1ccc(/N=N\c2nn(C)c(C)c2[N+](=O)[O-])cc1
",5.07862,0.312585102756,2.7257033577103744
"CC(C)C(=O)N[C@@H](C)Cn1c(=O)oc2ccccc21
",1.7552,0.919478265137,2.6830064523136983
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)N2CCOCC2)cc1
",2.2484,0.6447661508829999,1.8913737140857751
"Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1
",4.55464,0.487585362286,2.7005481592617144
"CC1CC[NH+](CC(=O)Nc2ccc3c(c2)COC3)CC1
",0.9701,0.8754987441859999,3.6659388723145145
"CS[C@H]1CC[C@@H](NC(=O)Cc2nc(-c3ccsc3)oc2C)C1
",3.65432,0.881219882969,3.4824011384469493
"CCOc1cc2c(cc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)O[C@@H](C)C2
",1.6650200000000002,0.7186010144760001,2.985509648141996
"COC[C@@H](O)C[NH+]1CCC(N[C@@H]2CCCc3ccc(Cl)cc32)CC1
",1.3616,0.7312306159540001,4.330916414203863
"Cc1cc(CN[C@H]2CC(=O)N(C)C2=O)ccc1Br
",1.6044200000000002,0.8704590812549999,2.6860870997370188
"COc1ccc(NC(=O)C(=O)N[C@H]2C[C@H]2C2CCCCC2)cc1Cl
",3.3721,0.802264893705,2.9789516001176946
"CCn1cc(C(=O)C(F)(F)F)cn1
",1.648,0.673095969901,2.5312379400540745
"COC(=O)c1cccc(C(=O)N[C@@H](C)Cc2ccc(C)cc2C)n1
",2.8460400000000003,0.8518355438249999,2.552606504280005
"C[C@@H](O)[C@@H](C)Nc1ccc2sccc2c1
",3.0825,0.8243005326,3.0795141967674065
"C[C@H](NC(=O)c1cccs1)C(=O)N1CCCC[C@@H]1C(=O)[O-]
",-0.0026,0.871777826849,3.2560207954020988
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@@H]1OCCc2ccccc21
",3.0040400000000003,0.913580079442,3.491829457682127
"CCOc1ccc(NC(=O)[C@H]2CCCN2C(=O)C(C)C)cc1F
",2.8099,0.900804705019,2.406801085651434
"C[S@@](=O)c1ccc(NC(=O)NCCCOC2CCCCC2)cc1
",3.2849,0.737055102697,2.720333752984102
"COc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3n2C(F)F)cc1
",4.3580000000000005,0.617232507531,2.605368373030068
"CCOc1cc(C=O)cc(Cl)c1OCc1ccccc1
",4.1302,0.7218379009460001,1.8462955524764568
"CCC[C@@]1(C=O)NC(=O)NC1=O
",-0.4364,0.35542846947800005,3.954715305404119
"CCCc1ccc([C@@H]([NH2+]C)C(C)(C)N2CCOCC2)cc1
",1.9842,0.872814036342,3.5349300029551785
"CO[C@@H](CNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]n2C)c1ccccc1
",2.2565,0.701820511647,3.0741577776966524
"CCC[NH2+][C@@H](c1cc(F)cc(F)c1)[C@H](C)c1ccccn1
",3.178,0.8575125444249999,3.9685864789879473
"CCc1ccc(NC(=O)N2CCC[C@@H]2C(N)=O)cc1F
",1.8697,0.8915708619130001,2.5068471180590475
"O=C1N[C@H](c2ccc(OCc3ccncc3)cc2)Nc2ccc(Cl)cc21
",4.1681,0.6997333482610001,2.711559281030791
"O=C(C[C@H]1CCS(=O)(=O)C1)N(CC1CC[NH2+]CC1)C1CC1
",-0.2244,0.7875141307760001,4.1557845009995065
"Cc1ccccc1[C@H]1CCCN(C(=O)c2cnc(-c3cccnc3)nc2)C1
",3.86682,0.69025333036,2.6607663258440404
"CCc1nc(-c2ccc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)[nH+]c2)no1
",2.7289,0.671589215043,3.0354485703036884
"CC[C@H](C)CN(CC)c1n[nH]c(=S)n1-c1ccccc1
",3.80229,0.79710827847,3.0111735366404684
"CC[C@H](C)N1C(=O)C2(CCCC2)NC(=O)[C@]1(C)CC
",2.2248,0.853481994593,4.1671932087615975
"CC1(C)C[C@@H](N2CCC[C@H]([C@@H]3CCC[NH2+]3)C2)C(C)(C)O1
",1.7703,0.841784726409,5.0831733108565285
"Cc1nnnn1[C@H]1CC(=O)[C@@H]2OC[C@H]1O2
",-0.76308,0.633152569517,4.783822357517443
"C[C@H]1C(=O)CCN(Cc2cc(Br)cs2)[C@@H]1C
",3.31,0.820439240439,3.4951079748902423
"COc1ccc(OC)c(CN(C)C(=O)Cn2c(=O)oc3ccccc32)c1
",2.2703,0.678721404134,2.1430204272929547
"c1cc(O[C@]23CCC[NH+](CC2)C3)cc(-c2nnco2)c1
",0.9366,0.916477304337,5.3811115776920415
"Cc1noc([C@H]2CN(C(=O)N(C)C)CC23CCOCC3)n1
",1.2556200000000002,0.788527302737,4.088979618854982
"Cc1c(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)cnn1C(C)C
",3.87062,0.845925077807,2.882575337926669
"CC(C)(O)CCc1ccc(C[NH+]2CCC(c3ccncc3)CC2)cc1
",2.7476,0.844626267543,3.408516620792027
"CC(C)([NH2+]CCCn1cncn1)c1ccc(Cl)cc1
",1.8203,0.825838591859,3.2611771486527217
"CC(C)n1cnnc1CN[C@@H](C)Cc1nc2ccccc2s1
",3.1895,0.747670515378,3.055760494040181
"Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)NCc1cnn(C)c1C
",1.00934,0.8780888551430001,3.2819012903478235
"CC[C@@H]1CN(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)C[C@H](C)O1
",2.9303,0.8808487271,3.4985489369156837
"C[C@@H](OC(=O)CCc1ccc2c(c1)OCO2)C(N)=O
",0.7649,0.8073982668199999,2.5098861218459074
"Cc1cccc(N2N=C(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CCC2=O)c1
",4.76052,0.5083076478549999,2.224225336896096
"CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(F)cc1
",2.7796,0.912889258499,2.7590296570800046
"Cc1ccc(Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3ccccc32)cc1
",2.69892,0.723708705686,2.4842820988445578
"CC(C)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1CCO[C@H]1C
",1.4736,0.8620766068089999,3.983426379472325
"CCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#CCO)cc1
",0.8119,0.8017816437340001,2.5680815325200808
"Cc1cccc(C[NH2+]C[C@H](C)C[C@@H](C)O)c1C
",1.77384,0.781524281585,4.095840493057748
"CCC(CC)[C@H](CNC(=O)N1CCC[C@H](O)C1)N1CCOCC1
",1.2897,0.780312741768,3.2670037587986918
"Cc1noc(-c2ccc(C(=O)NCc3ccccc3OC(C)(C)C)cc2)n1
",4.15232,0.706399841899,2.1366915488825544
"CCOC(=O)C1CCN(C(=O)c2cccnc2[S-])CC1
",1.4027,0.629154233607,2.612342993193636
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)Nc1ccc2c(c1)COC2
",2.1415,0.782323531979,2.9710193693963265
"C[NH2+]Cc1ccc(-c2cc(C)ccc2F)s1
",2.55582,0.841492018348,3.128631552271409
"CN1CC2(CCC1=O)CCN(C(=O)c1nc(N)nc3c1CCCC3)CC2
",1.4122,0.828843769622,3.3115824564329137
"COCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(F)cc1
",3.0473,0.741117836958,2.4182899517330547
"C[C@H]1CC(C(=O)Nc2ccc(-c3csnn3)cc2)C[C@@H](C)O1
",3.3472,0.925183233367,3.3735514770474517
"CC(C)([C@@H]([NH3+])Cc1cc(F)cc(Br)c1)N1CCOCC1
",1.852,0.909993217633,3.5828971879891185
"CC(C)[C@H](CCc1ccc2c(c1)CCO2)C(=O)[O-]
",1.5762,0.8004911689800001,3.1550437276805043
"C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)N(c2ccc(C#N)cc2)C2CC2)c1
",3.961980000000001,0.847781364667,2.944843391449861
"CCc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)[NH+]2CCc3ccccc3C2)s1
",2.3098,0.605361389226,4.238601858083947
"CC(C)c1cccc(OCC(=O)N(C)Cc2ccccc2O)c1
",3.553,0.8657920611550001,1.952862128743064
"O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1nc2ccccc2s1
",3.7104,0.7213390515350001,1.8920003396660905
"COc1ccc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C32)cc1COc1ccc(C)cc1
",4.4562,0.761163071055,3.635498032485778
"CC[NH+](C[C@@H]1CN(C(C)C)CCO1)CC(C)(C)O
",-0.2287,0.71508918147,4.568882355603755
"CCC[C@@H](CN1C[C@@H]2CCC[NH+]2C[C@@H]1C)[NH2+]C
",-0.9003,0.6715199465620001,6.25207120322889
"COc1ccccc1-n1ncc2c([O-])nc(-n3nc(C)cc3NC(=O)C3CCCC3)nc21
",2.52052,0.513177305101,2.876437662128378
"[NH3+]CCN1C(=O)CC[C@H]2CN(C(=O)C3(c4ccccc4F)CC3)CC[C@H]21
",0.9387,0.881061368694,3.788462291045997
"Cc1cc(NC(=O)NC(C)(C)c2ccc(Br)cc2)no1
",3.80232,0.867226439315,2.3042917394473825
"OCC[C@H](CNCc1cc(F)ccc1Br)c1ccccc1
",3.844,0.768595508847,2.5921266913515293
"O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@H](OCc2cccnc2)C1
",2.7445,0.7692936104289999,2.6936518175675057
"Cc1nc(NC(=O)N(C)C2CCS(=O)(=O)CC2)sc1C
",1.8008400000000002,0.908172343216,2.607354256929898
"C[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCOC(C)(C)C1
",0.6486,0.8296895678630001,3.877821395271369
"COCCC(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1
",2.9623,0.878470018916,2.3004482298130675
"CC(C)c1nc([C@@H]2CCCN2Cc2ccccc2C#N)no1
",3.4017800000000005,0.847474046024,2.9871077467874354
"COCCn1nc(C)c(NC(=O)N[C@@H]2CCc3cc(Cl)ccc32)c1C
",3.60874,0.831659192598,2.8170543070960017
"O=C([O-])c1cccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
",0.9558,0.848460853492,2.291754972440378
"CC(C)C(=O)NCCNC(=O)c1cc(Br)ccc1Cl
",2.6045,0.802208775639,1.8974335589091336
"CCCc1[nH+]ccn1[C@H]1CCC(C)(C)[C@@H]1[NH2+]C
",1.1776,0.826308113539,5.6466773535145895
"Fc1cccc(F)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.3058,0.725385379159,2.0177653021107087
"CC(C)C[C@H](NC(=O)C1(c2ccccc2)CC1)c1nc2ccccc2[nH]1
",4.4981,0.659620059471,2.7420826643331235
"Cc1nnc(CSCc2ccc(F)cc2F)n1C
",2.83512,0.8488456497560001,2.3956625029149934
"CCc1nn(C)cc1CNC(=O)N1CC[C@H](C)C[C@H](C)C1
",2.5601,0.928615511708,3.225948381608996
"CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(Cl)cc1)C2
",2.3283,0.711877193747,3.665520344098247
"C#CCOc1ccccc1CNC(=O)c1ccncc1Cl
",2.677,0.860335803908,2.1720966973552454
"CCO[C@H]1CCCN(C(=O)N[C@@H](c2cc(F)ccc2F)C2CC2)C1
",3.6264,0.8677182721969999,3.1827171130507685
"Cc1cccc(Nc2ncnc(NCCC(C)C)c2N)c1C
",3.87724,0.7300559495290001,2.247585147855105
"CC(C)(C)Oc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
",3.3385,0.817345619542,1.9933985094847382
"CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1c3c(nn1C)CCCC3)CC2
",2.8326,0.523249729747,3.195147447404712
"C/C=C/CN(c1ncnc2oc(C)nc12)[C@H](C)CC
",3.10722,0.763215121576,3.721808618217461
"CC(C)Oc1cccc([C@@H](O)CNc2ccncc2[N+](=O)[O-])c1
",2.9225,0.596446825947,2.7507471708162683
"Fc1c(F)c(F)c(CSc2cn[nH]n2)c(F)c1F
",2.7925,0.404421452547,2.9561812030719783
"COc1cccn(Cc2noc(C3CCCC3)n2)c1=O
",1.9458,0.857340540686,2.417276007593029
"COc1ccccc1CN(CCO)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1
",3.1679,0.785778956374,2.9862821825815478
"Cc1ccc(NC(=O)C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)cc1F
",1.82542,0.652205528808,2.7161394252052347
"CCc1cc(CNC(=O)Cc2csc(-c3ccc(C)cc3)n2)on1
",3.52782,0.7273267207549999,2.2710709310803203
"N#CC1=C2SCN(CCc3ccccc3)CN2C(=O)C[C@H]1c1ccc(F)cc1
",4.08328,0.7560631980679999,2.981873008744415
"COC(=O)COc1ccc(N[C@@H]2CS[C@H](C)C2)cc1
",2.5443,0.8389388711040001,3.1866578603158446
"COc1ccc2c(c1)N(C(=O)Cc1ccccc1Br)CCO2
",3.4258,0.8227104791240001,2.123310170373569
"Cc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1
",1.97832,0.7473828975419999,2.0467298466916777
"COC(=O)C[C@@H]1CCCCN1C(=O)/C=C/c1c(Cl)cccc1Cl
",3.9508,0.585555645943,2.775864959277808
"Cc1cccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)C(C)C)ccc34)CC2)c1C
",1.57534,0.538687090179,3.9606186982572784
"CC1(C)CCSC[C@]12CC[NH2+]C[C@H]2c1cccc(Cl)c1
",3.5402,0.8193501174869999,5.035512263533972
"O=C1CC[C@H](C(=O)N(CC(F)(F)F)C2CCOCC2)N1
",0.8349,0.852049709145,3.2224264187583485
"O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)C(=O)NC1CCCCCC1
",2.6331,0.597291019322,2.1654211773136254
"CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
",3.2384,0.559788130061,2.2920617704554225
"COC(=O)c1ccc(C(=O)N2CC[C@H](C)C[C@H]2C)cc1
",2.7338,0.7756973138269999,2.597522287940341
"Cc1ccc(/C=C/S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)cc1
",3.80762,0.839141316426,2.7887123940628538
"Oc1ccc(C[C@@H]2CC3CC[NH+]2CC3)cc1
",1.0019,0.771107867155,4.989376884226503
"Fc1ccc(F)c([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2CCCn2cccn2)c1
",0.9317,0.710561658097,4.138617790047093
"CN(Cc1cccc(Cl)c1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O
",2.6919,0.802789638266,3.190214465469248
"CC(=O)Oc1cccc2c1C[C@@H](O)[C@@H](O)C2
",0.4323,0.545278482563,3.1085579748902425
"CCS(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)CC1
",1.7576,0.7578631800650001,2.58244415301574
"CNC(=O)NCC(=O)N[C@@H](C)c1c(Cl)ccc(F)c1Cl
",2.2387,0.746015944825,2.7582931769058625
"CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)c1oc(C)nc1C
",3.4508400000000004,0.8959219440489999,3.239002786798596
"Cc1c(NC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)c(=O)n(-c2ccccc2)n1C
",3.53842,0.479533144002,2.8337062312017633
"C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(Br)cc2F)C1=O
",3.7167,0.705594319035,2.8752097392431715
"COc1ccc(NC(=O)NCc2ccc([S@@](C)=O)cc2)c(OC)c1
",2.7629,0.836803370819,2.4969106165856108
"Cc1cc(F)cc(NC(=O)CCC(=O)[O-])c1
",0.60272,0.8291013998469999,2.458588546904684
"CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1
",3.8434,0.8128007168320001,3.0330618809902297
"Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl
",4.61214,0.567500057011,2.266038383059687
"C[C@H](O)c1ccccc1N(C)CCS(C)(=O)=O
",1.2207,0.8718208061570001,2.7621604219906843
"CCC1(CNC(=O)CCc2nc(-c3ncccn3)no2)CCC1
",2.1557,0.844021111186,2.623014598148659
"CCCC[NH+]1CCCC[C@@H]1CNC(=O)c1ccncc1Cl
",1.7023,0.84663441737,4.280101511582471
"COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1
",4.2683,0.555845371313,3.2667953428679355
"CCN(C[C@H]1COc2ccccc2O1)C(=O)CNc1ccc(C#N)cc1
",2.65868,0.862734074454,2.764480252690712
"CC(C)c1ccc([C@@H]2CCCN2C(=O)[C@@H](C)C2CC2)cc1
",4.5196,0.7613547038490001,2.8707993099909617
"NC(=O)[C@H]1COCCN1CCS(=O)(=O)c1ccccc1
",-0.3536,0.831073014714,2.7609339762009064
"C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",2.9685,0.402501509992,2.7936384382069086
"Nc1nnnn1Cc1cscn1
",-0.2399,0.716025659156,2.9430756273419036
"CCc1nn(C)cc1NC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
",2.9856,0.901234224128,2.3238878558949523
"CCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc3ccccc3c2Br)cc1
",4.1809,0.421545834708,2.0725524798261734
"CC1(C)CS/C(=N/Cc2ccccc2)N1C(=O)CCCn1ccnn1
",2.9685,0.789523059276,3.001258928484336
"Nc1ccc(Br)cc1SC[C@@H]1CCCc2ccccc21
",5.2435,0.583977006888,2.8245090519871887
"CNC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3
",3.5316,0.663082049929,3.063831009573666
"COC(=O)c1ccc(NC(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)cc1
",1.9328,0.829925411092,3.586795404855665
"COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccc(F)cc2F)c1
",3.7245,0.747970519324,2.499119721016489
"CCOc1cc2c(cc1CNC(=O)CCc1ccc(F)cc1)O[C@@H](C)C2
",3.7968,0.7951222164830001,2.5867774668279253
"COCC[C@@H](C)C(=O)N(Cc1ccco1)C1CC[NH+](C)CC1
",0.9579,0.827794298081,4.06990657698949
"CCn1nc(C)c(CNc2cc(C)ccc2OC)c1C
",3.44896,0.8873934966689999,2.057309082104723
"CS(=O)(=O)c1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
",1.1699,0.393450701479,3.396721938698368
"Cc1noc([C@H]2CCC[NH+](C[C@H](O)COc3ccc(F)cc3)C2)n1
",0.71932,0.827222702771,4.319228912383919
"Cc1ccc(Sc2ccc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1
",4.9206900000000005,0.661328554281,3.0983914172477216
"C[C@@H]1C(=O)NCCN1C(=O)CN1C(=O)CSc2ccccc21
",0.4722,0.878039872676,2.9241753114808033
"CC[C@](C)([C@@H]([NH2+]C)C1CCC(C)CC1)N1CCOCC1
",1.8754,0.8397985732600001,4.213452642585695
"OCc1cnc(-c2cc(F)cc(Br)c2)s1
",3.204,0.906345668135,2.493785866056664
"Cc1ccc(C)c(OC(=O)CCCNC(=O)C(C)(C)C)c1
",3.1513400000000003,0.5077973758550001,2.083003785267333
"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc([N+](=O)[O-])c1
",2.2597,0.579640247545,2.0180684988983018
"CC(C)[C@@H]([NH2+][C@H]1CCc2cc(Cl)ccc21)c1nc(-c2nc[nH]n2)no1
",2.4561,0.7285107595810001,4.626732588865407
"Cn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1Cl
",3.73798,0.658817600184,2.08802366825784
"CC(C)C[C@H](C)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",3.5654,0.880321671658,2.7796439774256707
"Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc2)n1
",3.40232,0.717702778909,3.056611217920413
"Cc1cccc(S(=O)(=O)NCC2CCN(C(=O)c3cnccn3)CC2)c1
",1.61572,0.8658826430140001,2.2352400923742644
"COCc1ccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",1.6759,0.909650078136,2.7023433949070395
"Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4)C3)c2)no1
",3.53194,0.612459528209,2.7347355825460653
"CCCN1C(=O)/C(=c2\sc3nc(-c4cccs4)nn3c2=O)c2ccccc21
",2.5540000000000003,0.534535426664,2.6221218198261877
"O=C(c1cnc(-c2ccoc2)s1)N1CCOc2ncccc21
",2.8373,0.722355103048,2.874907025825811
"CSCCn1cnc(-c2cccc([N+](=O)[O-])c2)n1
",2.2163,0.612803268313,2.4626308106073007
"Cc1cccc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)c1
",4.22414,0.671646192138,1.9729639122329807
"COc1ccc(-n2c([O-])nc3nc(N4CCC([NH+]5CCCCC5)CC4)ncc3c2=O)cc1
",0.2955,0.642296855237,3.810008888797922
"Cc1cccc(N/C([S-])=C(/C#N)c2nc3ccccc3s2)c1C
",4.76432,0.5286080329339999,2.859224270015254
"C/[NH+]=C(/NCc1ccc(OC)cc1)N1CCC(C)CC1
",0.5831,0.638471070179,2.7433028399258497
"NS(=O)(=O)NCCCOC1CCCCC1
",0.5189,0.672703867564,2.3123287231995207
"CC(=O)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1
",2.4511,0.7739781843770001,2.2938457911522505
"Cn1cc[nH+]c1CNS(=O)(=O)c1ccc(CC(N)=S)cc1
",0.1463,0.758753286629,3.3901558220236816
"CC(C)CN(Cc1cnn(C)c1)C(=O)c1cc(=O)n(C)c(=O)n1C
",0.1159,0.798522872526,2.650081361682325
"COc1ccc(CNC(=O)C2(c3cc(-c4cccs4)on3)CC2)cc1
",3.7597,0.710496224357,2.4958454669458727
"O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC[C@@H]2CCCC[C@@H]21
",4.2757,0.5736120300590001,3.219164869278248
"C[C@@H](C1CC1)N(C(=O)Nc1ccc(O[C@H]2CCOC2)cc1)C1CC1
",3.6491,0.8431487623270001,3.1688556725158854
"CCSc1ccc([C@H](C)NC(=O)N[C@@H]2CCC[C@@]2(C)CO)cc1
",3.7099,0.674629467685,3.5614074532740903
"CC(=O)NCCCN(C)C(=O)N[C@H]1CCN(c2ccc(C)cc2)C1=O
",1.2679200000000002,0.770071934841,2.7604024676311187
"CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C)ccc2C)cc1
",3.64714,0.625494865343,2.182914494170797
"O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ncccc1OCC(F)(F)F
",3.0314,0.875270998272,2.686293890944349
"CCc1cccc(C)c1NC(=O)C[NH+](CC)[C@@H](C)c1ccc(C#N)cc1
",3.0336,0.797382815149,3.7823877652293474
"O=c1ccc(-c2ccc(S(=O)(=O)NCCC3=CCCCC3)o2)n[nH]1
",2.1987,0.780194697817,2.8132923357625934
"CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)NC2CC[NH+](CC3CCCC3)CC2)O1
",0.1589,0.629338907174,4.420831115725586
"O=C(NCCCC[NH+]1CCCC1)NC[C@H]1CCCO1
",-0.0765,0.5842138958640001,4.112595970487831
"CCC[C@H](C)NC(=O)[C@H]1CCC[NH+](Cc2ccc(C)c([N+](=O)[O-])c2)C1
",2.00292,0.587395604343,4.277703531861514
"CC(=O)Nc1nc(CC(=O)Nc2nc3c(C)cccc3s2)cs1
",3.20082,0.748322900115,2.227251725636556
"Cc1nccn1-c1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
",2.02952,0.850680599877,2.7184081096804573
"N#Cc1ccccc1CSCCNC(=O)c1cc(Cl)c2c(c1)OCCO2
",3.64608,0.744506090976,2.4124104125405843
"C[NH+]1CCCN(CCC[NH2+]Cc2cc(F)ccc2Br)CC1
",0.2621,0.716133038852,4.750022075966912
"Cc1ccc(OCCC(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])cc1
",-0.5243800000000001,0.8196764677480001,3.19800779805462
"Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)sc1C
",1.85384,0.8478127856890001,3.137870909354008
"O=C(Nc1cccc(C2SCCS2)c1)c1ccccc1O
",4.1231,0.8597524000069999,2.214700366964326
"Cc1ccc([S@@](=O)[C@H](C)C(=O)Nc2cc(C)on2)nc1
",1.82124,0.935419378449,3.5437835466815986
"Cc1cc(Nc2cnccn2)cc([C@H]2CCCN2Cc2ccc3ncccc3c2)[nH+]1
",4.22802,0.523991000656,3.6257304312288543
"CCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2
",3.3553,0.493099686421,3.2261583770559685
"Cc1nc2cc(NC(=O)[C@H]3CCN(c4ccc(C)c(C)c4)C3=O)ccc2o1
",3.74466,0.6985519016030001,2.8070053485468542
"O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1)c1cccc(N2CCCC2=O)c1
",3.4755,0.859787930392,2.537959210272172
"C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2)cc1
",2.3402,0.370935476232,2.0028027036555702
"Cc1[nH]ncc1CCCNC(=O)CCn1cc(Br)ccc1=O
",1.78142,0.7378389840620001,2.445999287707849
"Cc1cccc(NC(=O)[C@H]2C[C@H]2C(=O)[O-])c1
",0.31952,0.812113342753,3.1272880448203124
"O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(F)cc1
",3.2547,0.80372587839,3.4551919468097205
"COC[C@H](O)CNc1nc(C)c(CC(C)C)c(C)n1
",1.71114,0.793157216308,2.9136823311859565
"[NH3+]C[C@H]1CC[C@@H](C(=O)N2CCCCCC2)O1
",0.1785,0.749873493434,3.706811015328065
"CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)NCCc2cccs2)CC1
",-0.4542,0.569729494127,3.877709252150946
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
",3.20746,0.670239219506,3.7142795052692943
"COc1ccc(C(=O)Nc2oc3cc(OC)ccc3c(=O)c2C(=O)Nc2ccccc2)cc1
",4.3148,0.439844934666,2.166652502026599
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)C1
",2.8701,0.835690453598,2.8412254942218347
"CC(C)(C)OC(=O)N1CCC(COc2ccc(C(F)(F)F)cc2)CC1
",4.7313,0.7483781731,2.0735903764481383
"O=C(Cc1ccccc1CNC(=O)c1cc2c(ccc3ncccc32)s1)NC1CCCC1
",4.9808,0.422910618773,2.3475033135907
"Cc1nccn1-c1cncc(NCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)n1
",1.7236200000000002,0.7576224656110001,4.512215281173097
"CCOC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1
",3.5589,0.658071963238,1.836822939473784
"COC(=O)/C=C/N(C)[C@H]1CCC[C@@H](C)C1
",2.1836,0.530763140855,3.604284874869791
"Cc1cccc(C)c1NC(=O)[C@H]1Cc2ccccc2O1
",3.2456400000000003,0.8921986804009999,2.359521700318893
"CC[C@](C)([C@@H](O)C1CCCC1)[NH+]1CCCC1
",1.3849,0.751603404755,4.8766240588063265
"CC(C)[NH+](Cc1nnc(-c2cccc(Br)c2)o1)C1CCCC1
",3.235,0.8709016969419999,3.837654999534687
"CC(=O)/C=C(/NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
",2.4593,0.482192913654,2.2693209785020727
"CS(=O)(=O)N1CCCN(c2ccc3cccc(Br)c3n2)CC1
",2.469,0.797956209866,2.2412437045812967
"CCC[NH+]1Cc2cccc(N[C@H](C)C(=O)Nc3ccccc3OC)c2C1
",2.4428,0.715632314384,3.828965571882154
"COCc1nc([C@@H]2C[NH+](C)CCN2C)nc(N)c1Br
",-0.5311,0.810693010042,4.804573935266535
"CNC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1
",0.1813,0.706127745408,3.7301338910569752
"COc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1[C@@H](C)CCC[C@H]1C
",4.1158,0.767500010079,2.7258800922212463
"O=C(CC[C@@H]1CCCO1)Nc1ccccc1COc1ccccc1
",4.1633,0.7989089661300001,2.3068526679754657
"Nc1cc(N)nc(SCc2ccnc3ccccc23)n1
",2.4815,0.5661069644300001,2.301760888229632
"CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(C)ncn2)cc1
",3.10692,0.514642261729,2.5603046122170863
"NC(=O)[C@H]1CN(Cc2cnc(C3CCCC3)s2)CCO1
",1.4868,0.922384083797,3.1032822615362616
"Cn1ccc(NC(=O)C[NH+]2CCC[C@H]2Cn2cccn2)n1
",-0.6974,0.7984500641310001,4.5731519907754095
"COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1
",4.1318,0.7359519989040001,2.1511537142291743
"CC[C@H](CN[C@H](c1cccnc1)C(C)C)[NH+]1CCCC1
",1.8256,0.8008631090189999,4.547991378849432
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)N[C@@H]1CCCc2occc21
",1.6677,0.896314488797,5.5214928079087695
"CCc1cccc(C(=O)NCc2cccc(NC(=O)[C@@H]3CCCO3)c2)c1O
",3.0021,0.723783544683,2.589013248541596
"O=C(N[C@H](Cn1cc[nH+]c1)c1ccccc1)c1nc2ccccc2c(=O)[nH]1
",1.71,0.5717076226009999,3.5976759655714017
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NNC(=O)Cc2ccc3ccccc3c2)C1
",0.7783,0.622196753718,3.7010476924642735
"Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)C3)nc2c1
",0.73714,0.768669129833,3.5695411488300284
"Cc1ccsc1[C@@]1(O)CCCC(C)(C)C1
",3.84432,0.74385757885,3.4480752141135187
"O=C(COc1cccc[n+]1[O-])Nc1cccc(Oc2ccccc2)c1
",3.1298,0.546888256319,2.2137292129943447
"COC(=O)[C@@]1(C(C)C)O[C@]1(C)c1ccc(F)cc1
",2.6389,0.610815529047,3.5034583171422167
"COc1cc2c(cc1OC)CN(C(=O)NCc1ccc(NC(=O)c3ccco3)cc1)CC2
",3.817,0.595219326171,2.2127237825297157
"CC[C@H](C)[NH2+]Cc1ccc(SC)cc1
",2.2704,0.7391177035100001,3.81406057968842
"COc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)on2)cc1OC
",3.62512,0.662215869715,2.1015236938893707
"O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(C2CCCCC2)cc1
",4.0075,0.753135574871,2.0458225738522486
"NC(=O)C1CCC(Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CC1
",3.3576,0.640003076283,2.2913561710394568
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)NC[C@H](O)c1ccc(Cl)cc1
",1.9259,0.747432420342,3.3112458395538207
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1cc(Cl)ccc1OC
",3.7045,0.54559272639,2.4407726470569084
"COCCCNC(=O)N[C@H](c1ccccc1)c1cccc(F)c1
",3.2508,0.7580298521709999,2.3360903963407456
"CC(C)[C@@H](NC(=O)CCCC1CCCC1)C(=O)N1CCOCC1
",2.3465,0.782672007832,2.5965084060233696
"COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C
",1.3312,0.7211500346899999,2.179946884914944
"COC(C)(C)C[C@H](C)NC(=O)N1CCS[C@@H](C)[C@H]1C
",2.7254,0.8603663046100001,3.9726627776709273
"CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCC2
",4.5675,0.6048910546,2.231800556749251
"O=C(c1c[nH]c2nccc(Cl)c12)N1CC[C@H](c2ccc(F)cc2)C1
",3.9851,0.7379002690809999,2.8343780153776037
"CC(=O)NC[C@@H]1CCC[NH+](CN2C(=O)N[C@](C)(c3ccccc3F)C2=O)C1
",-0.0188,0.649445119741,4.336348719061354
"COCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc([N+](=O)[O-])ccc1Cl)N2
",5.0999,0.303221716224,3.4881002249629187
"CC(C)[C@@H]1C(=O)N[C@@](O)(Cc2ccccc2)c2nc3c(c(=O)n21)C=CC=CO3
",1.8773,0.854723261943,4.2371824465237715
"Cn1cc(C(=O)NNC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c2ccccc21
",0.1879,0.614997938931,3.895635830623648
"COc1cc(C)c(NC(=O)c2cc(Br)ccc2I)cc1OC
",4.63162,0.62647597833,1.9714087418021435
"COc1ccccc1-c1noc([C@@H](C)NC(=O)NC[C@H]2CC=CCC2)n1
",3.4617,0.757195046875,3.205196765229348
"C[C@@H](CNC(=O)c1ccc(N2CCCC2)nc1)Sc1ccccc1
",3.5924,0.7953785069239999,2.571473896887399
"COC(C)(C)[C@@H](O)CCS(C)(=O)=O
",0.207,0.7216714355920001,3.3918245516974155
"C=CCN(Cc1ccc(C#N)cc1)[C@H]1CCN(CC(F)(F)F)C1=O
",2.70948,0.746617814457,3.2371897210632237
"CN(C)C(=O)[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2O1
",2.0908,0.623347652616,2.7293287142291724
"CC(C)C1CCC(c2noc(C3C[NH2+]C3)n2)CC1
",1.66,0.8947054386319999,3.4851041137747205
"Cc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c(C)c1
",3.4853400000000003,0.87361791116,2.3057163327750114
"CCNS(=O)(=O)[C@H]1CCN(CN2C(=O)C[C@H]2c2ccccc2)C1
",0.9311,0.795905285885,3.4098087292128936
"Cc1cccn2c(C[NH2+][C@@H](C)CCCO)cnc12
",0.8671200000000001,0.809034156138,3.99470311229589
"O=C1CCc2cc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)ccc2N1
",2.7847,0.77652303403,2.152525961838021
"O=C(CN1C(=O)CCC1=O)OC1CN(c2nc3ccc(F)cc3s2)C1
",1.3162,0.608816576221,2.556622005407412
"CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1C
",1.18134,0.831072036005,2.4843115739947117
"CC(C)NC(=O)C[N+]12CC[N+](CC(=O)NC(C)C)(CC1)CC2
",-0.3036,0.684787574372,4.12647894064475
"CN(C)C(=O)Cc1ccc(-c2nn3c(CC(=O)N(C)C)nnc3s2)cc1Cl
",1.7676,0.649083272425,2.7597870844991452
"CCC[NH2+][C@H](c1cc(C)ccn1)C(CC)CC
",2.84072,0.76801169742,4.025496330337656
"COc1cccc(/C=C/C(=O)N2CCC[C@H]2C(N)=O)c1
",1.1847,0.848393931214,2.5045946904866216
"CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NC3CCCCCC3)cc21
",3.3609,0.655431079164,2.5417821008756807
"N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1ccccc1OC(=O)N1CCOCC1
",3.18738,0.619466520975,3.4856052599654204
"C#CCNC(=O)NNc1c(Cl)cc(Cl)cc1Cl
",2.9061,0.587554350212,2.6200187557536
"c1ccc(COCC[NH2+]Cc2cc[nH]c2)cc1
",1.2949,0.700722628365,3.2975715592161228
"COc1ccc(Br)cc1CNC(=O)c1ncoc1-c1cccc(C)c1
",4.35112,0.661586381276,2.2410117995569236
"Cc1c(NC(=O)c2ccnnc2)cccc1S(=O)(=O)NC(C)(C)C
",2.11412,0.884557616445,2.411497419374633
"CC(=O)N[C@H](CC(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(C)cc1
",3.27432,0.418887802567,2.66623004490313
"O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1
",2.1076,0.476473426646,2.4609483472938933
"CC(C)[C@@H]([NH2+][C@H](C)C[C@@H]1CCC[NH2+]1)C(=O)[O-]
",-2.1713,0.577156725528,6.3049077477773885
"Cc1nc(NC(=O)CCc2cc(F)ccc2F)sc1-c1nnc([S-])n1C
",3.00232,0.666768387911,3.0186467971559683
"COc1ccc(S(=O)(=O)NCC[C@@H](O)c2ccccc2)cc1
",2.0972,0.822028821533,2.230395907014305
"C[C@H](NC(=O)Nc1cnc(C(C)(C)C)nc1)C(=O)NC(C)(C)C
",2.1988,0.7972537989990001,2.8847643823547298
"CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1C
",2.68584,0.637236033909,2.967494659637362
"CCc1cccc(NC(=O)C(=O)N[C@@H](C)c2ccc(OC(C)C)cc2)c1
",3.8521,0.749848187622,2.3960229449984034
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)Nc2ccc3c(c2)CCC3)CC1
",2.3357,0.889577957602,2.593542642224836
"CC[C@@H]1CN(C(=O)NCc2ncc(C)s2)CC[C@H]1c1ccccc1
",4.176819999999998,0.869734872619,3.1770802938025278
"CCC[C@@H]([NH2+]Cc1cncn1C1CC1)C(=O)[O-]
",-0.8,0.70556676714,4.503221043921943
"CCc1nn(C)c(CC)c1C[NH2+][C@H](CC)c1ccc2c(c1)CCO2
",2.6945,0.845414049754,3.9555655129184264
"O=C(NCCCOC1CCOCC1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",1.3035,0.776710575129,3.8899068391563976
"C[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1cnccn1
",1.4880000000000002,0.8794793506049999,3.948445039803024
"CN(C(=O)CCN1CCCC1=O)C1CCN(c2cccc(F)c2)CC1
",2.2654,0.8223920642839999,2.3068122329263723
"Cc1ccc(F)c(NC(=O)Nc2ccc3snnc3c2)c1
",3.78282,0.7340414175069999,2.2334674665860152
"C[C@H](CC1CC1)Nc1ccc(C#N)c(N)c1
",2.74098,0.7550829604189999,2.890817280533424
"CCc1nn2c(N3CCC(O)CC3)c3c(nc2c1-c1cccs1)CCC3
",3.47,0.752384556665,2.880661270840178
"O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)n1
",2.0537,0.801781713701,2.2108801904195587
"Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3ccccc3F)cc2)n1
",4.58312,0.5106299068919999,2.172401884197076
"Cc1ccsc1/C=C1\Oc2cc(OCC(N)=O)ccc2C1=O
",2.53682,0.8779236041949999,2.511467029643333
"Cc1nn(C)cc1[C@H](C)[NH2+]C1C(C)(C)C1(C)C
",1.78752,0.858923996517,4.17530739873487
"O=C(c1ccc(=O)n(-c2ccccc2)n1)N1CCC(Cn2cccn2)CC1
",1.9814,0.714268840254,2.323835601565383
"CCCNC(=S)NC(=O)CCc1ccccc1Cl
",2.6733,0.813787531468,1.9563046567611464
"O=[S@](C[C@@H]1CCC[NH2+]C1)c1ccc(Cl)c(Cl)c1
",2.0744,0.913187686878,4.5121738960677815
"CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC(C)C)cc2)s1
",5.3973,0.367161151579,3.0351585083770316
"CCC(C)(C)c1ccc(OC[C@H](C)C[NH3+])cc1
",2.631,0.807039790358,3.180995070820116
"N#C[C@H]1C(=N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@H]2CSCC=C12
",3.40541,0.77906424273,4.260088314370641
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N1CC[C@H]2OCCC[C@@H]2C1
",0.65972,0.779530281622,3.5092300866443384
"C[C@H]1Cc2ccccc2N1C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
",3.85,0.632076957832,2.7195691611413806
"COc1cccc(CC2(CO)CCN(c3[nH+]c(C)ccc3C(=O)[O-])CC2)c1
",1.00282,0.831378164614,3.544402682485794
"CCn1cnnc1-c1cccc(NC(=O)c2cc(Br)ccc2F)c1
",4.1189,0.702820727069,2.200466966885946
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)NCc1nnc2n1CCCC2
",2.9876,0.8485873807109999,2.8994632995120373
"Cc1ncc([C@H](C)NC[C@H]2CN3CCCC[C@@H]3CO2)c(C)n1
",1.99734,0.926553739114,3.635850378146353
"O=C(Nc1cc(F)cc(Br)c1)N1CCOC[C@H]1C1CC1
",3.2309,0.8818384737,2.9169776575195883
"C/[NH+]=C(/NCCN1CCc2sccc2C1)NCc1cccs1
",0.6135,0.564360641534,3.2599941264175265
"CO[C@@H]1CCCN(C(=O)N[C@H]2CCC[C@H](C3CC3)C2)C1
",2.7756,0.858398865228,3.2625875242746893
"CC(C)Nc1cccc(CNC(=O)N[C@@H](C)[C@@H]2CCCO2)c1
",2.8736,0.751239023598,2.958316310371797
"Cc1ccc2nc(N(CCCn3ccnc3)C(=O)Cc3ccccc3)sc2c1
",4.467219999999998,0.447585268038,2.3049338110791737
"C[C@@H](CCC(C)(C)C)NC(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C
",2.4182,0.8688231621610001,4.0648805315016565
"COC[C@@H]1CCCN(C(=O)[C@@H]2C=C(Cn3ccc4ccccc43)N=N2)C1
",3.2446,0.8160120315270001,3.783392522314368
"C[C@H]1CN(C(=O)c2cc(Br)c[nH]2)CCO1
",1.6381,0.8521855647959999,2.9125977281848137
"C=CCN1C(=O)S[C@H](CC(=O)Nc2ccccc2)C1=O
",2.2652,0.846520788562,2.657295514662445
"CC(C)(C)OC(=O)NC1(CNS(C)(=O)=O)CCCCC1
",1.7632,0.834785861863,2.6286647068573323
"C[C@H](CNC(=O)c1nc(Cl)ccc1Cl)Nc1ccccc1
",3.6188,0.804977508142,2.5465375648847743
"C[C@H](C[C@H](O)c1ccco1)NC(=O)Nc1ccc2c(c1)C(=O)CCC2
",3.4323,0.760011006566,3.1938379788979088
"CCc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1
",4.94772,0.455767166667,2.8252001311651136
"O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nc(-c2cccnc2)cs1
",3.7392,0.6707906164940001,2.324504980560098
"CCOC(=O)c1cccc(NC[C@@H](O)c2cc(Cl)cc(Cl)c2)n1
",3.7106,0.751596666004,2.7210450073547303
"COCCOc1c(Cl)cccc1NC(=O)[C@@H](C)c1cccs1
",4.1689,0.740096489204,2.728421961604875
"CC[NH+]1CCN(c2nc(NC(C)C)c3cnn(C)c3n2)CC1
",-0.0916,0.8516849645319999,3.768825094159461
"CC[C@H]1C[NH2+][C@H](Cc2ccccc2)CN1c1ccn(C)n1
",1.1934,0.927503866256,4.118081120661916
"C[C@H]1Cc2nc(SCC(=O)N3CCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1
",4.0097,0.419734772629,2.9601344668294485
"C[C@@H](NC(=O)[C@@H](C)n1cnc2ccccc21)C(=O)[O-]
",-0.1481,0.8542473720270001,3.320154408639315
"Cc1nc(-n2cccc2)sc1C(=O)N1CCC[C@H](c2nn(C)c(=O)n2C(C)C)C1
",2.73812,0.6542851693389999,3.3819115821841743
"CCc1nnc(NC(=O)c2cccc(C)c2C)s1
",2.96964,0.914795858443,1.967614195222685
"C[C@@H](NC(=O)C(C)(C)C)C(=O)O[C@H](C)[C@H](C)c1ccc2ccccc2n1
",3.8208,0.801525366469,3.42269409284084
"CC(C)(C)c1cc([C@@H]([NH3+])CO)c(O)c([N+](=O)[O-])c1
",0.8732,0.557789161182,3.6649278614597685
"Cn1nc([C@H]2CCC[NH+](Cc3cnc(N)nc3)C2)n(-c2ccccc2)c1=O
",-0.0943,0.693175628838,4.273386752396608
"Cc1cccc([C@H](CNC(=O)c2cccnc2Cl)N2CCOCC2)c1
",2.84672,0.8279628467,2.5932023840190777
"CCc1nnc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)s1
",3.4655400000000003,0.668167917243,2.2654864541206248
"Cc1ccc(-c2csc(SCC(=O)N(C)C)n2)cc1
",3.29882,0.7966603949969999,2.058222238154416
"C[C@@H]1OCC[C@@H]1C(=O)Nc1nc(-c2ccccc2C(F)(F)F)cs1
",4.1924,0.8617197251719999,3.2359442083435352
"NS(=O)(=O)c1ccc(NC(=O)NCCc2c(F)cccc2F)cc1
",1.9764,0.768285726348,1.9773957410529568
"CCCCc1ncc(C[NH+]2C[C@@H]3[C@@H](CC[C@]3(O)c3ccc(C)cn3)C2)cn1
",1.83512,0.823241345943,4.855546559557716
"C[NH2+][C@@]1(C(N)=O)CC[C@H](Oc2cccc([N+](=O)[O-])c2C)C1
",0.25182,0.6129031501519999,4.120498960975183
"C=CCNC(=S)NNC(=O)c1ccc(Cl)cc1
",1.6349,0.447374532848,2.030939904262814
"CCS(=O)(=O)NCCCN1CC[NH+](C)C[C@@H]1c1ccccc1
",-0.1126,0.708872407635,4.008701173895371
"COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1Cl
",3.02108,0.927827130977,1.8896815514666516
"CN(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1cccs1
",2.5977,0.8902565771969999,2.155290354705368
"O=C(Nn1cnc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",2.0988,0.744882847737,2.7540450167733628
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)[NH+]2[C@@H]1CCCSC1
",-0.1521,0.799423716295,6.702865521815427
"CC[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1CCC(F)(F)F
",1.9407,0.801937750318,3.3537041993622525
"O=C(NCc1ccco1)c1ccc(Cl)nc1
",2.258,0.833876283493,1.934958508793148
"C[NH+](C)[C@@H]1CCCN(C(=O)c2ccccc2C#N)CC1
",0.69748,0.876323925367,3.5411227124646434
"O=C(COC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
",3.2879,0.358863548542,1.7523899397844875
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1C1CCC1
",2.2025,0.7387347807729999,3.525818877525428
"CC(C)[C@H](NC(=O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1
",3.2362,0.693512168767,3.3592785456176326
"N#Cc1ccc(Oc2ccc(NC(=O)NCc3cccc(C#N)c3)cc2)cc1
",4.54396,0.660063616335,1.9996297668848868
"CC(C)(C)[C@H]1CCC[NH+](C/C=C/Cl)CC1
",2.47,0.7431759652459999,5.1687043870649125
"O[C@@H](CN(Cc1ccccc1F)C1CC1)c1ccc(F)c(F)c1
",3.8019,0.8480005970469999,2.6125712092778084
"CCc1ccsc1C[NH2+]Cc1ccccc1N1CCOCC1
",2.4107,0.8864826946780001,3.1631434755299512
"CCOc1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)cc1CO
",3.5835,0.819609775518,3.0855748025596323
"C[NH+](C)CCCNC(=O)C(=O)Nc1ccc2c(c1)COC2
",-0.6939,0.5184042086330001,3.2490968146955317
"CC[NH+]1CCC[C@@H]1CNC(=O)NCCOc1ccc(F)c(F)c1
",0.71,0.657132750964,4.062810386017627
"O=C(Nc1nnc([C@H]2CCCO2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",2.6754,0.747140676759,3.13134715404356
"CC[NH+](CC)CCn1/c(=N/C(=O)C2CCCC2)[nH]c2ccccc21
",1.5116,0.837182137193,3.724907051481658
"COc1ccc(C)cc1NC(=O)CCn1cnc2sc(C)cc2c1=O
",3.1122400000000003,0.751588472264,2.2113384889238947
"COc1ccc([C@@H](CNS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)[NH+]2CCCC2)cc1
",0.5631,0.4592004533899999,3.8395444521254767
"Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccccc2O)c2cc(Cl)ccc21
",4.36142,0.574534315253,2.7321727080531524
"Cc1csc(NC(=O)N[C@@H]2CCc3ccccc32)n1
",3.26052,0.8676073160050001,2.5394096368215
"CS(=O)(=O)CCN1CCO[C@H](c2ccc(Cl)s2)C1
",1.8194,0.856825843496,3.158942804603581
"CC(C)[NH2+][C@@](C)(CN1C[C@H]2CCC[NH+]2C[C@H]1C)C(N)=O
",-2.0464,0.577893100095,6.101479391138746
"CC(C)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1
",1.5297,0.471978568609,3.607441081143477
"CCn1c([C@H]2CCCN2C(C)=O)nc2ccccc21
",2.7396,0.825064567376,2.5707776554695183
"COCCN1C(=O)C[C@@H]([NH3+])[C@H]1c1ccc(Cl)c(F)c1
",1.0094,0.911048529978,3.721863284378961
"CS(=O)(=O)N1CCC(C(=O)N2CCC(c3cccs3)CC2)CC1
",2.1257,0.8366707937160001,2.291359417944248
"C[C@H]1CN([C@@H](C)CNC(=O)Cn2ccccc2=O)C[C@H](C)O1
",0.4622,0.8761879475650001,3.3196215545109733
"N#Cc1ccc(/C=C/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cc1
",3.97168,0.481639271253,2.395943121601336
"C[C@H](CNC(=O)c1ccc(I)cc1)[NH+]1CCc2sccc2C1
",2.1122,0.723578669489,4.150733006578816
"CC(C)(O)CNC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1
",1.8163,0.863104795842,2.950539361098261
"NC(=O)CCC[NH2+][C@@H]1CCOC2(CCCC2)C1
",0.3071,0.695813297474,4.7374651883574534
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(NC(=O)CC(C)C)cc2)NC(=S)N1C
",3.7578,0.540433962526,2.8930010771204824
"CC(C)(C)[C@H]1CCC[NH+](CC2CCC(C[NH3+])CC2)CC1
",1.7658,0.796500176456,5.031629290937344
"COc1ccc([C@H](CNC(=O)Cn2c(=O)oc3ccccc32)[NH+]2CCCC2)cc1
",1.1393,0.635951121947,3.694696563869156
"O=C(N[C@@H](c1ccccc1)c1ccccn1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",4.0835,0.451967586341,2.6165887524035116
"CC(=O)Nc1cc(NC(=O)c2ccc3[nH]cnc3c2)ccc1F
",2.9127,0.688775779579,2.0892268735655506
"COC(=O)CCSc1cc(C)nc(-c2ccccn2)n1
",2.50222,0.477947094893,2.3501012204926517
"CC(C)(C)C(=O)NNC(=O)COc1cc(Cl)c(Cl)cc1Cl
",3.2191,0.637487414071,2.2131885155370625
"Cc1ccc(NC(=O)C[NH+]2CCN(CC(=O)N3CCCC3)CC2)c(Cl)c1
",0.40982,0.795544341284,3.1907201339543043
"O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1ccc(C(=O)N2CCOCC2)cc1
",4.1748,0.6048783995220001,2.2830984671273318
"Clc1ccc2[nH]c3c(N4CC[NH+](Cc5ccccc5)CC4)ncnc3c2c1
",2.6696,0.573697045415,3.337565192607252
"C[C@H]1CCCC[C@H]1OCCSc1nnc(C2CC2)n1C1CC1
",4.1778,0.5360178934309999,3.2823439955898053
"COc1cc2c(cc1OC)[C@H](C(=O)NCCc1ccc(Cl)cc1)[C@H](c1cccs1)N(C)C2=O
",4.6881,0.504640772432,3.1745503757543774
"O=S(=O)(NCc1cccs1)c1ccc(-c2cc(C(F)(F)F)on2)s1
",3.9619,0.686529863348,2.714861277009536
"Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)/C=C\c3ccccc3)s2)c(C)c1
",4.84606,0.29941257575,2.274197833643168
"Cc1nc([C@H]2CCCN(C(=O)CCn3cncn3)C2)cc(=O)[nH]1
",0.46612,0.902226108299,3.2542162704666198
"C[C@H](NC(=O)Cn1cnc(C2CCC2)cc1=O)c1cccs1
",2.4497,0.920681806944,2.921236353664428
"O=C(NCc1cccc(F)c1)Nc1ccc(N2CCCC2)[nH+]c1
",2.5617,0.908890346664,2.927796719012869
"CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1
",3.9189,0.6276062225419999,3.3760022775530465
"C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H]1CCS(=O)(=O)C1
",1.9837,0.8318487212639999,3.2770246770407727
"Cc1noc(CCNC(=O)C(=O)Nc2ccc(-c3nccs3)cc2)n1
",1.79892,0.678635447694,2.3590070054074115
"CCOC(=O)NC(NC(=O)OCC)c1ccccc1Cl
",2.8308,0.814188165221,2.2923135576292
"Cc1nn2ccccc2c1C(=O)N1CCC[C@H](C(=O)NC2CC2)C1
",1.77352,0.941515369046,2.8068723002487435
"Cc1ncc(C(=O)N(C)C)c(C2CCC(CNC(=O)c3cc(C4CC4)n[nH]3)CC2)n1
",2.7911200000000003,0.7573812065469999,2.9151740327381916
"Nc1ccc(OC[C@@H]2CCCCO2)c(F)c1
",2.3558,0.8037227223569999,2.477660910816184
"C[C@@H](Sc1nccn1-c1ccc(Cl)cc1)C(=O)N1CCCC1
",3.6287,0.78000963749,2.548606647886336
"CC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O
",1.7448,0.7491113612770001,3.560623478640249
"Cc1cc(-n2cnc(C(=O)[O-])c2)nc(Cl)n1
",-0.01238,0.7059903756479999,3.1975750487749046
"CC[C@H](C)NC(=O)c1oc2ccc(OC)cc2c1C
",3.27812,0.903037926206,2.432244617994172
"O=C(CC[NH2+][C@H](c1cccc(C(F)(F)F)c1)C1CC1)N1CCCCC1
",3.1225,0.82541237089,3.487150790612484
"C[C@H]1CCCN(S(=O)(=O)NCc2cccnc2-n2cncn2)C1
",0.7286,0.8835262046269999,3.003162424312774
"CC(C)(C)c1nnnn1CN1CCN(c2cc(C#N)ccn2)CC1
",1.01698,0.843427801587,2.681341853763774
"COc1ccccc1/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2
",2.64728,0.668141313066,2.1816512361766414
"CCC1(C(=O)NNC(=O)CSC)CCC1
",1.0771,0.719946441215,2.6429461957269944
"COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(F)cc1
",3.4990900000000003,0.6873832696269999,2.227602010736073
"O=C(NCc1cccnc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",1.9281,0.878328286964,2.4656100763267705
"O=C1CCCc2c1cc(C(=O)Nc1ccccc1Br)c(=O)n2-c1ccc(Cl)cc1
",5.0247,0.558702147801,2.282861544410532
"Cc1ccc([C@H]([NH3+])c2cc(C)sc2C)c(C)c1
",3.31308,0.8268391715090001,3.3286281811880083
"C[C@@H](O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
",3.1897,0.814657402193,3.2758619517129883
"N#Cc1cc(Cl)nc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1
",2.27178,0.507615258432,2.430817430326732
"C[C@@H](c1cccc(O)c1)[NH+](C)CCC(C)(C)O
",1.1289,0.7290980993189999,4.243228319144704
"Nc1c(C(=O)OCC2c3ccccc3-c3ccccc32)ccc(F)c1C(=O)[O-]
",2.7407,0.555418871289,2.5762087131144646
"Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2c1
",2.87922,0.451486863755,3.164927184961273
"COc1cccc(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)c1
",3.3589,0.421951533587,2.219541116816904
"CS(=O)(=O)c1cc(Cl)cnc1[C@H]1CCCN(C(=O)c2ccncc2)C1
",2.5533,0.816602150688,2.9067259554476497
"O=C(NCCCn1cc[nH+]c1)c1cc2ccccc2c2cccnc12
",2.8237,0.448388825548,3.0207795106049162
"CCN[C@@]1(C(=O)[O-])CC[C@H]([NH+]2CCC(C(C)(C)C)CC2)C1
",-0.0219,0.7887762649879999,5.226702199841581
"CC(C)n1cnnc1CCN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O
",3.0016,0.757791680502,3.4144594617358686
"C[C@H](C(=O)NC1(C)Cc2ccccc2C1)c1ccsc1
",3.5253,0.896906681417,3.1933783804808367
"CC[C@@H](OC(=O)c1ccc2nncn2c1)c1cccc(OC)c1
",3.0460000000000003,0.6698640993739999,2.8987036830540323
"Clc1nc2ccccc2nc1OCC[C@@H]1CCCC[NH2+]1
",2.168,0.942559927926,3.84419096539815
"COc1ccccc1CNc1nc2ccc(Cl)cc2nc1-n1nc(C)cc1C
",4.70644,0.5081762587259999,2.3346308138934315
"Cc1nc(C[NH+](C)C[C@@H]2CCC(C)(C)[C@@H]2O)cs1
",1.26332,0.8735760357,4.902386402995468
"COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F
",3.6266,0.7306099307770001,2.126198313893431
"CN(C)C(=O)C[NH+](C)Cc1nc2c(N)cccc2o1
",-0.4871,0.7586412784440001,4.141850535153935
"CC(C)(C)OC(=O)N1CC[C@H](c2nc(Cc3ccc(F)cc3)no2)C1
",3.5239,0.829925195105,2.7143237576454524
"Cc1ccc2c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)oc2c1C
",4.02564,0.6324395661209999,2.2165557432994696
"Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2c1
",2.58202,0.767500250911,3.2496555303605312
"Cc1cc2ncccc2c([N+](=O)[O-])c1Cl
",3.10482,0.543330185665,2.3008224246200517
"COc1c(C=O)cc2c3c1CCCN3CCC2
",2.2065,0.732848010829,2.554626393457511
"CSc1nc(C)cc(C(=O)Nc2ccn(C)n2)n1
",1.49272,0.677205066637,2.481145887530376
"COc1cc(C[NH2+]C[C@@H](c2ccco2)N(C)C)cc2c1OCCO2
",1.4257,0.83898641877,3.7346689852772696
"Cc1cnn([C@@H]2CCCN(C(=O)CCCc3ccccn3)C2)c1
",2.77292,0.8478828626880001,2.822086701528095
"Cc1cccc(NC(=O)c2cnc3c(C)csc3c2)c1
",4.16544,0.73654282865,2.133639682031113
"CCCO[C@@H]1CCC[NH+](Cc2c(C)nn(Cc3ccccc3)c2C)CC1
",2.91224,0.820026324136,3.9777807652293458
"C[C@H](NC(=O)N(Cc1ccccc1O)C1CCCCC1)[C@H]1CCCO1
",3.804,0.8262625955580001,3.123396050403868
"Cc1ccc(OCNc2ccccc2C(=O)NCc2ccccc2)cc1C
",4.68184,0.574858423257,1.905931287281808
"Cc1ccc(C2=[N+]([O-])[C@H]3CCCC[C@@H]3[N+]([O-])=C2)cc1
",2.20032,0.574165573915,4.133114270572254
"COC[C@H](C)C(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",-0.3966,0.6663405259699999,4.605446340857967
"CCN(C(=O)c1c(F)ccc(N)c1F)c1ccc(F)cc1
",3.3528,0.8658700155269999,2.281989369420023
"N#Cc1ccc(-c2noc(CNC(=O)CC3CCCCC3)n2)nc1
",2.58988,0.903263569598,2.4260655512427665
"Cn1cc[nH+]c1CC[C@@H]1CCCCN1C(=O)CCCS(N)(=O)=O
",0.2216,0.7852290170849999,3.9831240938931938
"COCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S
",3.0023,0.642004135495,2.3648976135732536
"COC(=O)C1(N(C)C(=O)CCc2nc(C)no2)CCCCC1
",1.6449200000000002,0.7751860483740001,2.798292083542368
"CN1C(=O)CC[C@@H](C(=O)Nc2cccc(Cl)c2)[C@H]1c1ccccc1
",3.8882,0.889592890456,2.7344285231946195
"O=C(Nc1cccc(F)c1F)N(CCO)[C@H]1CCCc2ccccc21
",3.8686,0.854621673037,2.7691651413321883
"C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1
",3.30202,0.347493218406,2.192513788726041
"CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CC[NH2+]CC1
",2.01594,0.610663090108,3.41010140779546
"CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1cccs1
",3.9186,0.593411774706,2.328715424587616
"Cc1ccc(C(=O)N[C@@H](C)c2nnc3ccccn23)c(O)c1
",2.23432,0.778449465333,2.6353110434907325
"CC(C)(C)SCCOc1cccc(C#N)c1
",3.46878,0.732891616289,2.270232041781897
"Cc1ccc2oc(C(=O)N3CCCC[C@H]3CCN3CCCC3=O)c(C)c2c1
",4.05684,0.787867681414,2.887036425364773
"CC1(CNC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)COC1
",2.5696,0.8751728417929999,3.0724291227210525
"COc1nccnc1N1CCC(Cc2nncn2-c2ccccc2)CC1
",2.525,0.7031551642300001,2.527825093859265
"CCOCCOC(=O)Cl
",1.3983,0.456090111395,2.373372237994788
"Cc1ccc(Cc2cccc([C@H]3CCCN3S(=O)(=O)c3cn(C)cn3)n2)cc1
",3.24012,0.653393782449,3.06112292327433
"NC(=O)c1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
",2.2457,0.646777238993,2.334102444973384
"CC[C@@H]1CCCCN1C(=O)Nc1ccc(C(N)=O)c(F)c1
",2.721,0.894387163294,2.51678913166983
"COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1
",1.6578,0.915794261838,2.514094112830433
"Cc1cnn(CC[NH2+]C[C@](C)(O)c2cccc(C(F)(F)F)c2)c1
",1.68142,0.799400336892,3.7814032834536313
"O=C(OCc1cccc(Cl)c1)[C@@H]1CC[C@H]2CCCC[C@@H]2N1
",3.694,0.8415989752699999,3.170948879547053
"CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1
",1.9955,0.643256246897,2.2043935822229965
"O=C(OCc1nnc(-c2ccccc2Cl)o1)C1CCOCC1
",2.8598,0.799721954013,2.2564235975713722
"O=C(N/N=C\c1cc(Br)c(Br)s1)c1ccncc1
",3.432,0.63295857678,2.5887611273493807
"N#Cc1cc(F)c(NCc2ccc(COCCO)c(F)c2)c(F)c1
",3.09658,0.7532409595370001,2.444983205826988
"C[C@@H](CNC1CC[NH+](C2CCCCC2)CC1)[S@@](C)=O
",0.723,0.794693634868,5.040901450059435
"Cc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1
",1.45762,0.508575095696,2.0233951476181584
"CCn1cc(Br)c(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)n1
",3.4991,0.880765880634,3.044482806084254
"N#C/C(=C/c1cc(F)c(F)c(F)c1)C(=O)NC1CCCCC1
",3.4597800000000003,0.5166745944460001,2.3878875438197955
"Cc1cc(NC(=O)CCNC(=O)c2ccco2)n(Cc2ccccn2)n1
",1.98642,0.6797281293359999,2.3128787202328915
"Cn1cccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C2CCCCC2)c1=O
",1.4088,0.835868073468,3.2377628120531288
"CS(=O)(=O)c1ccc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1
",3.9889,0.7600701922840001,3.421267992440585
"C[C@H]1CS(=O)(=O)N(c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)C1=O
",2.7641,0.795022212868,2.7828342919056994
"NNC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
",2.1117,0.38871517426,2.221291547074813
"CN(CCC[NH2+]Cc1cc(F)cc(Br)c1)c1ccccc1
",3.1781,0.748160764139,3.1005620819706317
"O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(Br)ccc1Cl
",5.1496,0.56962510397,2.1485300823304883
"CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc21
",3.7032,0.8518764064669999,2.0950880487452643
"C[C@H]([NH2+]C1CCN(CC(F)F)CC1)[C@H](C)N1CCOCC1
",0.3885,0.787206458544,4.275858447697203
"CC[C@@H](COC)NC(=O)C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
",2.3505,0.802521610441,2.9711314614819218
"COC(=O)CN(Cc1cc(C(N)=O)cs1)C1CCOCC1
",1.001,0.8037541599920001,2.6593633075247367
"CCOc1ccc(N2C(=O)[C@@H](CC)S/C2=C(/C#N)C(=O)Nc2ccccc2OC)cc1
",4.32618,0.490850864437,2.876115527837406
"CCOc1ncnc(NN(C)C)c1[N+](=O)[O-]
",0.672,0.593618752826,2.713493019176596
"Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)c(C)n1Cc1ccco1
",5.45894,0.276055342549,2.9964357890362687
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
",3.306,0.500752931409,2.097782105694165
"C[C@H]1C[NH+](C2CCC3(CC2)CCN(C(=O)c2ccno2)CC3)C[C@@H](C)O1
",1.5317,0.8749880136589999,5.240962702221736
"CC(C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
",2.1416,0.846727204942,3.1011523004070387
"CC(C)CCCN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C(C)C
",2.2804,0.776435132826,3.240875994234048
"CCS(=O)(=O)N1CCC(NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)CC1
",1.0621,0.811690884426,2.799661421421348
"C1CC2(C1)CN(C1[C@@H]3C[NH2+]C[C@H]13)C2
",-0.3361,0.604725816505,5.869796364014302
"O=C(Nc1nc2ccc3ccccc3c2s1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",4.628,0.451822240681,2.701737723014292
"COC(=O)c1cc(CNC(=O)c2cc3cccc(OC)c3o2)oc1C
",3.0594200000000003,0.70772332072,2.293282005407413
"CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1
",2.7238,0.8857445356489999,1.9369773351329087
"CC(C)CNC(=O)c1ccc(NC(=O)NNC(=O)c2ccccc2)cc1
",2.5389,0.619888864879,1.8000815442581803
"C[C@H]1CCCCN1C(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
",5.0049,0.748282482622,2.593288509493094
"C[C@H]1C[C@@H](C)CN(C(=O)c2cc(NC(=O)c3cccs3)n(C)n2)C1
",2.852,0.922351326914,3.1423628076546706
"CCOc1ccc2nc(N3CCC[C@H]([NH+](C)Cc4cc(C)[nH]n4)CC3)nc(C)c2c1
",2.44224,0.654188583754,4.074169473083484
"Cc1sc(C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
",2.69822,0.924784194956,2.057189067747382
"CCC[C@H](C)N1C[C@H](C(=O)NCCc2cccc(F)c2)CC1=O
",2.5215,0.8378538019740001,2.8509747314318283
"COC(=O)[C@@H](NC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1)C(C)C
",1.4762,0.7640917443780001,2.7519224066435117
"COc1ccc(C(=O)O[C@H]2CCCCC2=O)cc1S(=O)(=O)N1CCCC1
",2.1482,0.728709873603,2.6848107479488785
"C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(Cc2cscn2)CC1
",2.427,0.90150586354,2.5816716608625545
"COc1ccnc2c(NC(=O)CNC(=O)c3cccc(C)c3)cccc12
",2.92032,0.735678326921,1.9477677431019127
"COCc1nc(C)cc(N2CCC(c3ccc(C(F)(F)F)cc3)CC2)n1
",4.334219999999998,0.774425186246,2.3659397107492257
"C[C@@H]([NH2+]C[C@@H]([O-])C[NH+](C)C)c1ccc2[nH]c(=O)[nH]c2c1
",-2.6460000000000004,0.489825071149,5.326679770457824
"O=C1NC[C@]2(CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)O1
",0.9031,0.879528958229,3.636748246686994
"CCc1nn(C)cc1NC(=O)NCc1ccc(COC)cc1
",2.4506,0.860617354755,2.2750193869634323
"COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@H](C(C)=O)O4
",1.8202,0.8205847818,3.9781917130384463
"O=C(CC1CCC1)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
",3.4323,0.868526679527,2.739083570963258
"CC(C)(C)OC(=O)N1CC[C@@H](CC#N)C1
",2.15708,0.668287601505,2.8256738820309675
"Cc1ccccc1[C@H](O)C[NH+](C)C1CCC(C)(C)CC1
",2.51192,0.866450497457,4.172026343884396
"CC[NH2+][C@H](C)c1cc(F)ccc1OCc1cccc(Br)c1
",3.8115,0.81397751572,3.250342258496248
"CCCOc1ccc(N2CC[C@H](CO)C2)cc1
",2.294,0.851136070669,2.2761652571555193
"O=C(Nc1ccc2c(c1)COC2)N1CC[C@H](O)C1
",1.3153,0.796325637186,2.747719384485237
"c1cnc(Oc2ccc(CN3CCOC[C@@H]3C3CC3)cc2)cn1
",2.8797,0.842850831128,2.8616525723999815
"Nc1cc(N)nc(SCc2cc(=O)n3ccccc3n2)n1
",0.9412,0.554530390604,2.5509459281244773
"CC(C)C[C@H](O)CNC(=O)Nc1c(F)cccc1Br
",3.1167,0.765265709383,2.723824412633922
"COc1cccc2c1OCC[C@H]2[NH2+]C[C@@H]1CCCO[C@@H]1C(C)C
",2.5334,0.905060611946,4.38122563509227
"COc1cc2c(cc1OC)C1=C[C@]3(C(=O)Nc4ccccc43)C(C#N)=C(N)N1CC2
",2.50038,0.8024714138879999,3.886158907608583
"CCNC(=O)N1CC[C@H]([NH2+][C@@H](C)CC(F)(F)F)C1
",0.6945,0.787888403511,4.36616024021914
"Cc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4C[C@@H](C)C[C@H](C)C4)c(F)cc3c2=O)c1
",4.60954,0.552032189218,3.3900776441563187
"CC(=O)C[C@@H]1CCCN1C(=O)C1CCCCCCC1
",3.317,0.7707689502060001,2.550718681110542
"Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
",3.95322,0.881274778895,2.406600950402068
"CCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1
",3.7249,0.81430081645,3.3955153178159665
"Cc1cccnc1NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21
",2.05432,0.551652907145,3.5628654952321317
"CN(Cc1[nH]cc(-c2ccc(Br)cc2)[nH+]1)C[C@H]1CCOC1
",2.7266,0.8957516528210001,3.9431050772279463
"O=c1c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c(=O)n1Cc1cc(-c2ccco2)on1
",3.3456,0.34569231986500004,2.7262207095406343
"COc1ccc([C@@H](O)[C@@H](C)N[C@@H](C)c2cn(C(C)(C)C)nc2C)cc1
",3.72782,0.8135853138160001,3.5166210978775867
"CO[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(C#N)cc1
",2.63738,0.885678710881,2.7729970468656258
"CCc1cc(CN2CC[C@@H]([NH3+])[C@H](C)C2)n(CC)n1
",0.9177,0.877733884515,3.945779932526833
"COc1ccc(CCNC(=O)c2cc(-c3ccco3)on2)cc1OC
",2.9243,0.7040689657029999,2.141833928484335
"C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2
",4.6422,0.6542996478459999,2.631684396518432
"CCc1nc2ccccc2c(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1C
",4.12622,0.550837518365,2.7043799591980022
"O=C(Cc1ccccc1Cl)Nc1ccc(NC(=O)Nc2ccccc2)cc1
",5.1652,0.5502742371029999,1.6656383878735233
"C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CCc1ccncc1)C2
",2.1437,0.716577006876,3.782502977783425
"C=CCO/N=C(\C)c1sc2ncnn2c1C
",2.02582,0.354758951382,3.2445577061175634
"CC(C)c1csc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)n1
",3.1084,0.845847496875,2.5517956317810366
"N#CC(C#N)=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
",3.98976,0.470828855008,2.144521620214052
"O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1
",3.0048,0.7490689067380001,3.4746874084270334
"Cc1cc(F)ccc1C1CC([O-])C1
",1.74042,0.648489668271,2.7482437060527807
"CC(C)(C)NC(=O)NC(=O)Cn1ccnc1
",0.5074,0.7834025562479999,2.3520955236488685
"Clc1cnccc1-c1nc(-c2cccs2)n[nH]1
",3.2486,0.7588666251999999,2.475334274148249
"CC(=O)N[C@@H](C(=O)NCCc1nc(C(C)C)no1)C1CCCC1
",1.5466,0.8008895789689999,2.935015680431654
"Nc1nonc1-c1noc(COc2ccc(Br)cc2)n1
",2.0433,0.772369721072,2.399600676028042
"CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccnc3)[C@@H]2C1
",2.7420400000000003,0.757287944088,3.841813968916636
"CN(Cc1ccc(F)cc1)C(=O)c1cn(C)nc1-c1ccc(F)cc1F
",3.7766,0.689956081521,2.1995179510021217
"CC(C)(C)NC(=S)NC(=O)/C=C/c1ccccc1Cl
",3.1424,0.641774900366,2.258924056646689
"Cc1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)cc1
",2.26212,0.807927133523,2.1187498266607108
"Cc1cccc(-c2nc(CC(=O)N3CCCC3)cs2)c1
",3.28342,0.852529566969,1.9599900659484677
"C[S@@](=O)c1ccc(CN2CCc3cc(Cl)cc(Cl)c3C2)cc1
",4.2891,0.7860019040690001,2.852637594359217
"C[NH+](Cc1csc(-c2ccc(C(N)=O)cc2)n1)C1CCC(CO)CC1
",1.4748,0.7369832839229999,3.7171586407904753
"COc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cc1F
",3.688,0.8907590393289999,1.740271150377172
"[NH3+]CCNC[C@H]1Cc2ccccc2S1
",0.5349,0.724342706801,3.9336496978872937
"Cc1cc(C)c(C(=O)OCCCc2cnc3c(C)c(C)nn3c2)o1
",3.3455800000000004,0.520965823103,2.819678728215047
"O=C(CCc1cnn(-c2ccccc2)c1)NNC(=O)c1ccc(F)cc1
",2.4052,0.692712790357,1.991935951002123
"C[NH2+][C@H](Cc1cccc(O)c1)c1ccc(F)cn1
",1.4033,0.866747381542,3.5792641982687403
"C[C@H]1CCN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)C[C@@H]1O
",2.1335,0.816356553141,3.196679899030628
"O=C(NCCc1nnc2ccccn12)Nc1ccc(OC2CCCC2)cc1
",3.4149,0.687153940574,2.2456280772226367
"CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)cc1
",4.29662,0.519709460426,2.8057709153249224
"[NH3+][C@@H]1CCC[C@@H](Oc2ccc([N+](=O)[O-])cn2)C1
",0.9217,0.634919869657,3.8651575499139352
"C[NH2+][C@@H](CCc1ccsc1)[C@@H]1CSCCO1
",1.3745,0.872418067911,4.646663666007637
"CC1CCC([C@@H](O)[C@@H](C)C[NH3+])CC1
",1.0516,0.689083638855,4.013356652148139
"O=Cc1ccc(COc2ccc(Cl)cc2Cl)o1
",3.9779,0.761946628345,2.0905733126097856
"CC(C)CN1CCN(C(=O)c2cc(F)c(F)c(F)c2)CCC1=O
",2.4344,0.79967083102,2.2814037928249498
"CC(=O)N(c1ccc(F)cc1)c1nc(/C=C/C(=O)c2ccc(F)cc2)cs1
",5.002,0.440199613203,2.36658871487446
"Cc1ccc(NC(=O)C(=O)NCCCN(C)c2ccccc2F)cc1
",2.71532,0.623231749171,1.9912380493634565
"CCc1sc([C@@H](C)N[C@@H](C)c2ccnc(Cl)c2)cc1C
",5.07912,0.747772486599,3.446412357870411
"Cc1cc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)c(C)n1C1CC1
",1.51444,0.923303755202,3.517715155307169
"COC[C@@H](C)NC(=O)c1sc(C(C)C)nc1C
",2.33962,0.880425589772,2.790963498913761
"Cc1cn2c(CN3CCCN(c4nccs4)CC3)c(C)nc2s1
",3.1814400000000003,0.718527709049,2.709688797084052
"C#CCN1CCN(CC(=O)Nc2c(C)nn(C)c2C)CC1
",0.22624,0.825952821123,2.3477672278592263
"O=C(CSCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1ccccc1
",4.8124,0.471706846606,2.03948467654104
"CCc1cc(NC(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)n(C)n1
",2.1889,0.555057891122,2.9073575573668564
"CCC[C@@H]1C[C@H]1NC(=O)CSc1nnnn1C
",0.607,0.7679497617209999,3.2766613960677815
"Cc1nc(C[NH+]2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)n[nH]1
",1.51614,0.610666327868,4.290517316154846
"CCCCCC(=O)Nc1c[nH]cc(Br)c1=O
",2.6562,0.814735925317,2.5596009229007795
"Cc1ccsc1[C@H]1C[C@H]1C(=O)NCCc1cccc([N+](=O)[O-])c1
",3.4271199999999995,0.637900980939,3.0698409185620044
"CC(=O)Nc1ccc(C[NH+](C[C@@H](O)c2ccccc2)C2CC2)cc1
",1.9259,0.7327414114290001,3.6730755820181478
"O=C(c1cc(-c2ccccc2)on1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1
",3.5688,0.6327959040919999,2.941626979368083
"C[C@@H]1CC[C@](C#N)([C@H](O)c2cc(Cl)c3c(c2)OCCO3)C1
",3.4745800000000004,0.888552118493,4.023815863965804
"N#CCN(C(=O)CSCc1ccc(C#N)cc1)C1CCCC1
",3.08626,0.747573454446,2.4648112692746693
"O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCCC3)cc21)NC1CCCCCC1
",3.5904,0.724407498979,2.341891539369492
"COC(=O)[C@H]1Sc2nnc(CCC(=O)[O-])c(=O)n2N=C1C
",-1.8079,0.6322871865690001,4.184089201472985
"O=[S@](Nc1ccccc1)c1cccc(Cl)c1
",3.4747,0.869829249939,2.6270699409165204
"C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ncn2)CC1
",-0.3996,0.725203875351,3.243495390204255
"CCC(CC)C(O)(C(=O)[O-])C(CC)CC
",1.3398,0.704508592333,3.5906327139456167
"CCN(CCC#N)C(=O)Nc1ccccc1CN1C[C@H](C)O[C@H](C)C1
",3.06328,0.850882224645,3.1032026438104614
"Cc1ccc(CNC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)cc1
",4.00692,0.8454834297600001,2.8053839828215117
"Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1
",5.55362,0.533840457054,2.195287426319465
"COC1CCN(C(=O)CCCNC(=O)C(C)(C)C)CC1
",1.5663,0.786681142886,2.2064440005196424
"N#Cc1ccc(NCCOc2ccccc2)cc1N
",2.63138,0.6323630073250001,1.9996097826853576
"COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc1
",3.3453,0.659825831243,2.6223457496231615
"Cc1ccccc1NC(=O)Cc1nc(-c2ccc([N-]S(C)(=O)=O)cc2)c(C)s1
",4.57294,0.611279346069,2.981571449988108
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1
",3.0032400000000004,0.6159157206710001,2.7831429487674773
"Cn1cc(S(=O)(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)cc1C(N)=O
",-1.9031,0.650178058719,4.135480742351702
"CCOc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1
",4.0592,0.4738497505430001,1.9772178626812629
"CCS(=O)(=O)c1ccc2oc(=S)n(C[NH+]3CCC[C@H](C)C3)c2c1
",2.02969,0.856995631004,4.527159827585674
"CC[C@@H](C)/C([O-])=N/S(=O)(=O)CCCF
",0.4807,0.496420575415,4.192356733534574
"CCOc1ccc(N)c(SCC(=O)N2CCCCCC2)c1
",3.1622,0.660973474398,2.0796690050475544
"N#Cc1ccc(N[C@H]2CCC[C@H](C3CC3)C2)nc1
",3.3339800000000004,0.866511341312,3.0851273999824524
"Cc1csc(NC(=O)c2nc(C)n[n-]2)n1
",0.75944,0.8243029655149999,3.719734217705016
"CCCN[C@@H](C[NH+]1CCC(C)(C)C1)c1ccccc1
",2.0421,0.804751705673,4.143296321854306
"COC(=O)[C@@H]1CN(C(=O)Nc2cncc3ccccc23)C[C@H]1C
",2.5076,0.863698951408,3.1012865990353777
"C[C@H]1CN(C(=O)[C@@H](C)n2cncn2)[C@@H](C)CN1C(=O)OC(C)(C)C
",1.6954,0.826854479205,3.6084329362133523
"Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)cc3n2)cc1
",3.11112,0.651477123773,2.3971999642562665
"CC(C)(C)C(=O)N1CCC(C(=O)NCc2nccc3ccccc23)CC1
",3.1357,0.909647887647,2.22250493730349
"CC(=O)c1ccc(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2)cc1
",4.95714,0.537534603972,1.921360266276977
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCOC[C@@H]3C)c12
",2.0150200000000003,0.854867463864,3.0151914015855006
"C[C@@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)c1ccc(S(=O)(=O)C2CCCC2)cc1
",2.9685,0.738297805223,4.049889685356432
"Cc1nn(-c2ccccc2)cc1CNc1cncc(-c2nncn2C)c1
",2.98332,0.595833405108,2.5342632951316766
"CC[C@@H](c1ccncc1)N(C)C(=O)N[C@@H](C)c1ccc(Cl)s1
",4.6502,0.824436153625,3.290779268513603
"CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(C)=O)ccc12
",3.9656,0.478820097596,2.1074585670579893
"CCC(CO)(CO)Cc1ccc(F)cc1Cl
",2.4026,0.8379570204729999,2.5101606399279373
"C[NH2+][C@H](c1cc(OC)cc(OC)c1)[C@@H](C)c1ccccn1
",2.1368,0.8884474450929999,3.6442673134077648
"O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
",3.822,0.478585981086,2.531130315394403
"O=C(CNC(=O)c1cccc(F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
",2.0693,0.6243129591350001,2.306046407182152
"COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)[C@H]3COCCN32)cc1
",2.3771,0.7413310328489999,3.269375799096866
"CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Cl
",3.57122,0.741462941561,2.641087343569429
"CSCc1cc(F)ccc1C[NH2+]Cc1csc(C2CC2)n1
",3.2862,0.832717630354,3.5217528512014
"COc1ccc([C@@H]2CCCCCN2C(=O)Cn2ccccc2=O)cc1
",3.0008,0.850710900573,2.4843869994036933
"Cc1cccc([C@H](CNC(=O)c2c[nH]nc2-c2ccccc2)N2CCOCC2)c1
",3.1884200000000003,0.668272961083,2.935648354431533
"O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCCCC1
",3.4730000000000003,0.528974250563,2.311387998444303
"CNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@H]32)ccc1F
",2.7746,0.8869130558849999,3.308599184035427
"O=C(Nc1ccccc1C[NH+]1CCSCC1)[C@@H]1C[C@H]1[N+](=O)[O-]
",0.422,0.621454794621,4.5055505889964005
"COc1ccc([C@@H]2CN(C(=O)C3CC3)C[C@@H]2C(=O)N2CCCC2)cc1
",2.2696,0.845078999125,2.8351465379444964
"O=C(Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1)c1ccon1
",2.7775,0.752372427053,3.340748863882924
"CN1C(=O)CC[C@H](N[C@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)C1=O
",-0.3821,0.718090974944,4.806979526091512
"Cc1ccc(OCC(=O)N/N=C/C=C/c2ccccc2)c(C)c1
",3.49764,0.641010456189,2.081107605141666
"Cc1cc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)c(C)n1-c1ccccc1
",4.26344,0.583307568792,2.6843371270113217
"CC1(C)CSC[C@](C#N)(N2CCCCC2)C1
",2.89778,0.696860961728,3.88900231549846
"COCc1nc2n(n1)C[C@H]([NH2+][C@@H](C)c1cccnc1Cl)CC2
",1.1123,0.848244009583,4.4518538856996965
"CC(=O)N1CCN(C(=O)[C@@H](Sc2nc3ccccc3[nH]2)C(C)C)CC1
",2.3703,0.850739095111,2.876066614788309
"Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1cccc2ccccc12
",5.3459400000000015,0.538485583781,2.0527446427700475
"COC(=O)CC1(CS(=O)(=O)N2CCC[C@H]2c2cc(C)cc(C)c2)CC1
",3.11344,0.717431591839,3.18483666003718
"CC[C@H]1CCCC[NH+]1CCNC(=O)c1ccc2ccccc2n1
",1.812,0.890562416921,4.0082477330104735
"C#CCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1
",3.0465,0.511519421895,2.3296842164440696
"CC(=O)Nc1ccc(-c2csc(NC(C)=O)n2)c(F)c1
",2.866,0.906827377716,2.00541369748934
"CCCC(=O)NNC(=O)c1c([O-])n(CCC)c2ccccc2c1=O
",1.0462,0.8105385930419999,2.653115321472536
"CCOc1cc(C(=O)N2CCCc3ccccc32)cc(OCC)c1OCC
",4.4757,0.6907927004709999,2.1184038839159443
"C[C@H]1CCCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCCO5)cc2)C1
",4.1477,0.656412733767,2.8616031526085983
"O=C(Nc1ccnn1Cc1cccs1)C1=NN(c2ccccc2)C(=O)CC1
",3.1144,0.7301099826719999,2.5093355041943983
"O=C(/C=C/SCc1ccco1)N1CCc2[nH]ncc2C1
",2.3345,0.878606258432,3.151822966186743
"Cc1c(NC(=O)c2ncccc2OCC(F)(F)F)cccc1[N+](=O)[O-]
",3.49162,0.639780082875,2.296360738439088
"Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2[nH+]c3ccccc3n2C)cc1
",4.44552,0.440938944405,3.8298489808354064
"OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O
",-0.6534,0.53574873726,3.513983682892964
"Cc1c(C(=O)NC[C@H](C)C(=O)OC(C)C)oc2c1C(=O)CC(C)(C)C2
",3.06062,0.816178329733,3.1865766847183785
"COC1=C(Nn2cnnc2)C(=O)c2ccccc2C1=O
",0.7588,0.9005318513580001,2.863421868265931
"CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
",1.23822,0.420009475067,3.9597270970724887
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Oc2ncccn2)CC1
",3.77702,0.645057784221,2.4722913053464217
"CSc1nc(N)cc(Nc2ccc(Cl)cc2)n1
",3.1777,0.6503811598120001,2.175083889532864
"COc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4onc(C)c34)C2)cc1
",2.46762,0.72499680771,2.7690935215649284
"O=C(C[NH+](Cc1ccncc1)C1CC1)NCc1cc(F)cc(F)c1
",1.2235,0.8105986385539999,3.720077051379965
"O=C(NC[C@H]1CCCO1)c1csc(Nc2ncccn2)n1
",1.5855,0.8794703850660001,2.8125174109545057
"CC(C)NC(=O)CC[NH2+]Cc1cccc(O)c1
",0.3703,0.6396981196729999,3.21037296481928
"COc1ccc(F)cc1NC(=O)C(=O)N1CCC[C@H](n2cccn2)C1
",1.833,0.8663584445200001,2.840915520530455
"CCCC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
",4.47,0.810412074016,1.6921065998969098
"CN(C)C(=O)c1cc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)ccc1F
",2.1146,0.896496074198,2.546375897327767
"O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccc1C(=O)NC1CCCCC1
",3.3026,0.7143795898819999,2.033490686118075
"COC[C@H](C)NC(=O)NCCNC(=O)c1ccc(Br)cc1
",1.513,0.653009446566,2.381717513632696
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)C1
",-0.4405,0.7740514907610001,3.830633555471085
"CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C
",1.92474,0.7871682983499999,3.4858404791062894
"C[C@H]1Cc2ccccc2N1Cc1ncc(-c2ccccc2)o1
",4.2928,0.690590764227,2.5670079665676533
"C=CC[NH+](Cc1cccc(-n2cccn2)c1)[C@H]1CCS(=O)(=O)C1
",0.6303,0.8041675658159999,4.405350321466793
"N#CCN(C(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1
",3.69288,0.552877189555,3.6816430092618577
"CC(C)c1cnc(-c2ccc(NC(=O)c3cccc4cc[nH]c34)cc2)o1
",5.1986,0.513869608311,2.4057162586944294
"C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1)C(N)=O
",0.4483,0.75049091943,2.4840671408233064
"Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1
",4.04472,0.695364984507,2.55087936181028
"CCCc1nc(C(=O)N(C)CC(F)(F)F)n[nH]1
",1.3915,0.887224142218,2.8676665818405565
"Cc1cccc(C2=CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2)c1
",1.54842,0.922865349888,2.83679335118304
"C[C@H]1CCN(C(=O)Nc2ccc(Oc3ccc(Cl)nn3)cc2)C[C@@H]1O
",3.1569,0.8630717295379999,3.075751738377865
"Cc1ccc(C#N)cc1NC(=O)N(CCC(F)(F)F)C1CCCC1
",4.5956,0.833195813864,2.4353782585354717
"Cn1ccc(NC(=O)C(=O)N2CC[C@@H]3CCCC[C@H]32)n1
",1.1497,0.79232592645,3.251984091400038
"COc1cccc(C(=O)NC[C@@H](O)COc2ccc(F)c(F)c2)n1
",1.5381,0.8078505082619999,2.6194945431068497
"CCn1ccc(C(=O)N[C@@H]2CCCC[C@H]2C[NH+](C)C)n1
",0.3361,0.834826951651,4.001500170058224
"CCO[C@@H]1CCC[NH+](CC(=O)NCc2c(C)nn(-c3ccccc3)c2C)C1
",1.18914,0.7781165089100001,4.0059481986426695
"Cc1cnn(-c2ccc(NC(=O)N3CCN(CCO)CC3)cc2F)c1
",1.46162,0.8870196074860001,2.29106857095454
"Cc1cc(=O)n(CC(=O)Nc2cc(F)ccc2C)c(N)n1
",1.22014,0.899718530189,2.1374719605131407
"O=C1[C@H]2Sc3[nH]c(=O)sc3[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1
",3.1404,0.375895212657,3.4907681383778115
"CC[C@H](C)[NH+](C)CCCOc1cccc(C#N)c1
",1.64038,0.750099983383,3.9866759325268326
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)CC4OCCO4)[C@H]3C[C@@H]12
",2.6053,0.575075769854,4.542871277336227
"COc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1S(=O)(=O)N1CCCCCC1
",4.2987,0.655853084654,2.6928168174321474
"NC(=[NH2+])S[C@@H]1CCOC2(CCOCC2)C1
",-0.4784,0.490744926734,4.818630494989682
"Cc1n[nH]c2ncc(NC(=O)NCc3cccc(Cn4ccnc4)c3)cc12
",2.83282,0.5051872900819999,2.5536239170473696
"Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cncn2-c2ccc(F)cc2)n1
",5.17692,0.407069441088,2.486082520801851
"N#CCc1ccc(NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)cc1
",1.94968,0.907532337431,2.6410437978331633
"CC1(C)C(CN2CC(=O)NC3(CCCCC3)C2=O)C1(C)C
",2.3299,0.850038376277,3.4475986144284514
"C[NH+](C)CCN1C[C@H](C(=O)N2CCN(c3ncccn3)CC2)CC1=O
",-1.8818,0.716690766529,3.560063299512036
"C=CCc1cc(C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC
",4.7518,0.679226331886,2.4306433485608885
"Cc1occc1C(=O)NC1CCN(c2ccccc2S(C)(=O)=O)CC1
",2.39032,0.903726373507,2.2422767306821374
"c1ccc(CC[NH+]2CCOc3nc4cc5c(cc4cc3C2)OCO5)cc1
",1.9835,0.789604570008,3.8457597793179312
"CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O
",3.28,0.658885333973,3.2740697857017764
"O=C(C[C@@H]1CCCCO1)N[C@H]1CCCC[C@@H]1O
",1.3653,0.792667753103,3.127505062768756
"CC(C)OCC[NH+]1CCC[C@@H]1[C@@H]1CCCC1=O
",0.8279,0.7836963158920001,4.975926569833119
"CCc1nnc(N(C)CCc2scnc2C)o1
",2.07582,0.818617154773,3.0600406203020953
"Cc1noc(C)c1C[C@@H](C)NC(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.73834,0.861447509419,3.1813325339203513
"CCCN(CCO)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",2.5214,0.817628903235,3.222247789105843
"CCNC(=O)c1cccc(CNC(=O)NCCNC(C)=O)c1
",0.3716,0.559832019913,1.9170524870732637
"O=S(=O)(c1ccccc1)N1CCO[C@H](c2nc(-c3ccccn3)no2)C1
",1.8938,0.6937803044419999,2.8163436939862585
"CCOCc1ccccc1CNC(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",1.1857,0.83201875602,3.9044371935906947
"CCCNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(C#N)c2)c1
",1.77288,0.7188653219460001,1.9447416074826285
"CCc1nc2c(s1)[C@H]([NH2+][C@@H]1CCCC[C@@H]1O)CCC2
",1.9498,0.894507417764,4.694675504943653
"O=C(NC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1)c1ccc(-n2ccnn2)cc1
",0.3479,0.741373856377,4.189527348606629
"Nc1ccc(C(=O)NC2COC2)cc1
",0.3974,0.680871123013,1.9089444910175803
"C[C@H]1C[C@@H]1[C@H](O)[C@@H]1CCCc2cccnc21
",2.5184,0.8242063557520001,3.8688269428905127
"CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]([NH2+]CCc2nccs2)C1
",1.6948,0.8762456884250001,4.223400299066174
"C[NH+](CC(=O)N1C[C@@H]2CC[C@H](C1)[NH+](Cc1ccccc1)C2)Cc1ccccn1
",-0.1978,0.753054481398,5.743386060953642
"C[C@H]1CN(CC[C@@H]2CSCC[NH2+]2)CC(C)(C)O1
",0.5546,0.81823798299,4.8591469729908585
"CCN(CC)c1ccc(N2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1
",4.9472,0.486380091781,2.207691346453407
"C[C@]1([C@H](O)c2cccc(OC(F)(F)F)c2)CCCO1
",3.1877,0.9076109933,3.4875038169233386
"CNC(=O)[C@@H](C)CN(C)C(=O)c1ccc(-n2c(C)ccc2C)cc1
",2.5482400000000003,0.915665541089,2.7500965849685493
"C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)c1ccc2ccccc2c1
",4.6513,0.443526786521,2.713502363983469
"CCOc1ccc2nc(/N=N/NC#N)sc2c1
",2.76438,0.387312551183,3.0493805535830987
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](O)CCO[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
",2.5296,0.779018789011,6.003384033772522
"O=C([O-])c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
",2.1179,0.427565904217,3.2779479678445367
"CCC(=O)NCC(=O)Nc1ccc(COC(C)(C)C)cc1
",2.4664,0.845529954331,1.9515788431042351
"CCN(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
",3.2571,0.614834849041,1.7266488355560288
"CCOc1ncccc1N[C@H]1CSCC(C)(C)C1
",3.4239,0.8865958870589999,3.3108795828841235
"N#C/C(=N\Nc1ccc(Br)cc1)C(=O)C1CC1
",2.71968,0.681842661955,2.5133192823315547
"CC1(C)C[C@@H](NCc2cccnc2OCC(F)F)c2ccc(F)cc2O1
",4.2566,0.7961637028820001,3.1970482611206377
"CC(C)CCNC(=O)c1cc2occc2n1Cc1ccccc1
",4.0585,0.718794558725,2.160655856889917
"C[C@@H](NC(=O)Cn1cncn1)c1cccc(OCc2ccccn2)c1
",2.1295,0.716736166293,2.629411419846265
"O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1)c1nccn2ccnc12
",2.3914,0.794585552252,2.8963818089753115
"Cc1c(F)cccc1NC(=O)NCc1cnn(-c2ccccc2)c1
",3.64152,0.749379401797,2.0101913324181115
"Cc1ccc2c(c1)[C@H](Cc1nc3ccccc3c(=O)n1CCCO)C(=O)N2C
",2.3900200000000003,0.7411456294230001,2.9189372952314847
"CC[C@H](C)Oc1cccc(NC(=O)COc2ccccc2Cl)c1
",4.5348,0.773612078255,2.2413609504020684
"c1ccc([C@H]2c3cccn3CCN2CCCCCn2cccn2)cc1
",3.9601,0.590349996897,2.849037999403693
"CNc1snc(C)c1C(=O)NC[C@H](Cc1ccccc1)[NH+](C)C
",0.97882,0.7180231736630001,3.706720247739346
"CN(CCc1cccs1)S(=O)(=O)C[C@@H]1CCC[NH2+]C1
",0.5256,0.8496374296889999,4.108100732392594
"CC(C)n1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1
",4.5699,0.630195727303,3.2812815557529618
"N#Cc1ccc(/C=C/C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])cc1
",-0.71682,0.7709051159370001,3.505127426701834
"CCSC[C@H](C)N(C)C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",2.1252,0.80976973214,3.9186244875456113
"COC(=O)N1CC[C@@H](Nc2ncnc3nc(N)ccc23)C1
",0.8596,0.8567494123649999,2.982262845197683
"CCOc1ccc(/C=N/NC2=[NH+]CCCCC2)cc1
",1.0619,0.63654124079,3.200886580887155
"NC(=O)c1cc(Nc2ccc(Cl)c(Br)c2)c(F)cc1N
",3.6663,0.712650216886,2.292272205647848
"CCCc1ccc(C(=O)N2CCC[C@@H](n3cnc4sc(C)c(CC)c4c3=O)C2)o1
",4.35162,0.59732436565,3.165100637843961
"CN1CC(=O)N(Cc2ccccc2Br)C1=O
",1.8431,0.782214852384,2.1760278459777034
"O=C([O-])CC1(CC(=O)Nc2ccc(F)cc2F)CCCCC1
",2.3839,0.908051521517,2.6529869133027724
"N#CC(CN1CCOCC1)CN1CCOCC1
",-0.20942,0.701707819689,2.569978274148248
"CN(CC[NH+](C)C)C(=O)c1ccc(NC(N)=O)cc1
",-0.6063,0.691840032897,2.9910489435245164
"Nc1nnc(CCNC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)s1
",1.0707,0.6994947948810001,2.8524430752996306
"CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC(C)=O
",5.2325,0.501701051552,3.0235484190840913
"C[C@@H](O)[C@@H](C)[NH2+]CCCS(C)(=O)=O
",-1.2462,0.568123529044,4.6546663824178705
"Cc1ccc(NCC2(CC(C)C)CCCC2)c(N)c1
",4.5956199999999985,0.7259712749439999,2.5175252860499158
"Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2S[C@H](C)CC#N)c1
",4.49852,0.736584598494,2.7955603504338526
"O=C(c1cnccn1)N(Cc1cccs1)C[C@@H]1CCCO1
",2.3595,0.851380958504,2.816090611947061
"O=C1CCN(C(=O)NCCCCC2CCCC2)CCN1
",1.8784,0.760633772508,2.2485439121023134
"CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc21
",3.9858,0.59476473486,2.8518849748561177
"COC(=O)[C@H](C)C[S@](=O)Cc1nc(C)c(C)s1
",1.81774,0.774459363994,3.6581113960677816
"[O-]c1c(F)cc(C[NH+](C[C@@H]2CCCO2)C2CCCC2)cc1F
",1.5449,0.903848718209,4.775715424161233
"COc1ccc(OC)c([C@H](C)NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1
",4.0212,0.631120456717,2.730408853890104
"O=C(CCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2
",3.4753,0.919862951483,1.9751945241050564
"COC(=O)C(C)(C)[C@H]1CCCN([C@H](C(=O)NC2CC2)c2ccccc2)C1
",2.9175,0.7877485329539999,3.1740608421524232
"Cc1n[nH]c(C)c1C(=O)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1
",0.52444,0.657541020011,3.564904152144134
"CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1
",2.44904,0.839360882925,3.764022620363836
"O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",1.5687,0.5331279771890001,3.092930161186265
"CC[C@@H]1c2ccc(F)cc2[C@H]([NH2+]C)[C@@H]1C
",2.2033,0.769268049633,4.488253331937194
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)CCC(=O)c1ccc(F)cc1F
",2.7757,0.626800855328,2.9452224718085485
"CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C1
",2.8837,0.8871334721240001,2.831579307096
"Cc1cccc(CNC(=O)NCc2ncoc2C)n1
",1.6858400000000002,0.8832643873710001,2.616010481986056
"CC(C)Cc1nnc([C@@H](C)[NH+]2CCC(c3ccc(F)cc3)CC2)o1
",2.9307,0.907264491852,3.9612444721944438
"COc1cc2[nH]c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c(OC)c1OC
",3.2952,0.683364505259,2.27706480196896
"COCc1ccc(CNC(=O)C[S@@](=O)c2ccccc2F)cc1
",2.3961,0.8455397963050001,2.6270253291002934
"CC(C)c1nc(NC(=O)N2CC[C@H](C)[C@H]2C)n(C)n1
",2.2007,0.8938721677570001,3.603317287163507
"Cc1cnn(CCCNC(=O)NC2[C@@H](C)CCC[C@H]2C)c1
",2.70552,0.816070506725,3.4578554989071315
"CCn1ccnc1CN1CCCN(C(=O)[C@@H]2CC=CCC2)CC1
",2.2936,0.801853747476,2.9521372181756256
"COc1ccc(OC)c(NC(=O)CS[C@H]2N=C3N=NC(C)=C3C(=N)N2c2ccc(C)c(Cl)c2)c1
",5.25669,0.521111722117,3.6402213293342784
"O=C(/C=C/c1ccco1)NCC1(c2ccc(F)cc2)CC1
",3.2799,0.8421569676180001,2.352018235816786
"CC(=O)c1cnc2nc(-c3ccco3)nn2c1/C=C/N(C)C
",2.1192,0.6891294538830001,2.9844114465167824
"CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(NC(C)C)c2)c1C
",3.5844400000000003,0.692406762851,2.2023416797296638
"COc1cc(C[NH2+]C(C)C)ccc1OCc1cccc(C)c1
",3.05442,0.8428626834,2.6287484192214965
"CC[C@@H](NS(=O)(=O)c1cnc(Cl)c(C)c1)C(=O)OC
",1.27332,0.6614758773430001,2.8287212452131065
"Cc1ccc(N2C=C(C[NH+](C)CC3N=CC=N3)[C@@H](c3ccc(F)cc3)N2)cc1
",2.07992,0.8119281352500001,4.648618170855699
"CCC[C@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)c1ccccc1
",3.788,0.812899716036,2.906806915633359
"Cc1noc(C)c1CNc1cc(Cl)ccc1C(=O)N1CCCC1
",3.79294,0.89644012315,2.159507820311111
"CC1=NC2(CC[NH+](C[C@@H](O)COc3ccccc3)CC2)N=C1c1cccc(C(F)(F)F)c1
",2.7839,0.7128875446009999,4.43975655710025
"Cc1cc2ncn(C[C@H](O)CSc3ncc(C(F)(F)F)cc3Cl)c2cc1C
",4.87354,0.577483364045,3.17470429263264
"CC[C@](C)([C@@H]([NH3+])CCc1cccs1)[NH+]1CCCCC1
",1.5287,0.8005490568800001,5.039347603905588
"COC(=O)[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(F)cc1
",2.3483,0.7938990521179999,2.801380824662424
"COC1CC[NH+]([C@H](C)C(=O)NCCc2ccc3c(c2)OCCO3)CC1
",0.1987,0.7895323069399999,3.8105081532498466
"CC[C@](C)(NC(=O)COc1ccccc1C)C(=O)OC
",1.83172,0.812334450605,2.494016302208232
"Cc1cc(C)c(/N=C/c2ccc(O)cc2)c(C)c1
",4.06806,0.758183973582,2.156259733684223
"COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1
",3.00702,0.850880653466,1.789101049494448
"CNS(=O)(=O)c1cccc([C@H](C)[NH2+]CC2(OC)CCOCC2)c1
",0.4147,0.767673100266,3.8714353919701154
"O=C(C[NH2+]CC1CCC1)Nc1ccc(Br)cc1
",1.7511,0.8609395542980001,3.00134446645594
"CN(Cc1nc[nH]n1)S(=O)(=O)c1ccc(CC#N)cc1
",0.69148,0.888056526186,2.9355493118749543
"CNC(=O)C1CC[NH+](CCOc2cc(C)ccc2C)CC1
",0.72314,0.853927958002,3.4531093309927945
"O=C1CO[C@H](C(=O)c2ccccc2)C(=O)N1
",-0.0891,0.441492975458,2.8962884693446136
"CSc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(C)o2)cc1F
",3.26492,0.652982607471,2.821315371365719
"CC(=O)NNCn1c(=O)n(CNNC(C)=O)c2ccccc21
",-1.0006,0.537738245273,3.056502424021561
"C=CCn1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c2nn(-c3ccccc3)c(=O)c-2c1
",2.5742,0.638704835604,3.383756452446386
"COc1cc(NC2CC[NH+]([C@H](C)C(=O)NC3CCCC3)CC2)cc(OC)c1
",1.6103,0.6824846388770001,3.7046212405495886
"Cc1ccc(N)cc1SCc1cnccn1
",2.65952,0.64904012624,2.351246134211207
"O=C([C@@H]1C[C@H](Sc2ccc(F)cc2)C[NH+]1Cc1ccccc1O)N1CCOCC1
",1.7082,0.7840244586640001,4.193545788634667
"C[C@@H](O/N=C(/N)Cc1cccnc1)C(=O)Nc1ccc(F)c(Cl)c1
",2.7326,0.473557229056,2.8164095832905485
"CN1C(=O)C[C@@H](C(=O)Nc2cc[nH]n2)[C@H]1c1ccc(Cl)c(F)c1
",2.3603,0.903595055192,3.6526821833549046
"O=C(CS(=O)(=O)C[C@@H]1CCCO1)Nc1cc(Cl)ccc1Cl
",2.5257,0.882581161499,2.733636611775932
"Cc1cccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1
",3.10642,0.891310919429,3.9128957333027263
"Cc1ccc(/C=N/NCCC#N)cc1
",1.8322,0.446861790013,2.3579032779998315
"Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CCOC[C@H]1C
",1.73242,0.863410253591,2.696789268574536
"[NH3+][C@@H](c1ccc(F)c(F)c1F)c1csc2ccccc12
",3.6499,0.6803043450480001,3.322640294882224
"Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1C(=O)[C@@H]1CCO[C@@H]1C
",3.58942,0.8099746399600001,3.856783701073491
"C[C@H](CNC(=O)c1cn(C)nc1-c1ccc(F)cc1F)[NH+](C)C1CC1
",1.1607,0.8327259421950001,3.9813652811730975
"O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(=O)n3c(nc2c1)CCC3
",1.0326,0.490918394247,2.3873780627893275
"COc1ccc(SCC(=O)Nc2nnc(-c3ccnn3C(C)C)o2)cc1
",3.2534,0.6248703291759999,2.4828916516258244
"Cc1ccc(-c2nnco2)cc1NC(=O)c1cc(C)n(-c2cccc(F)c2)c1C
",4.84396,0.5173311536590001,2.3710902498514312
"COc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1
",4.2425,0.34501273776600005,2.240014151525269
"O=C1CN2CCO[C@@]2(c2ccccc2F)c2cc(Br)ccc2N1
",3.0736,0.820870862836,3.188291794942144
"C[C@@H](C#N)Sc1nnc(COc2ccc(Cl)cc2)o1
",3.3061800000000003,0.7742630551899999,2.7891904759823376
"CC(C)(CNC(=O)c1cnn(-c2ccc(F)cc2)n1)NS(C)(=O)=O
",0.464,0.799394540801,2.5708964726290717
"CN[C@@H](CC[NH+]1CC[C@H](C)C[C@@H]1C)c1ccc(C)c(F)c1
",2.48802,0.851693113536,4.6298248996454365
"O=C([C@H]1COc2ccccc2O1)N1CCC(CCOCc2ccc(F)cc2)CC1
",3.811,0.67212285317,2.7075875399518967
"Cc1ccsc1CNC(=O)C[NH+]1CCC[C@H]1CN1CCOCC1
",0.05222,0.7920212466150001,4.338414437947328
"CN1CC[NH+](C)CC12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2
",0.825,0.833742721126,4.273586872907509
"O=C(NC1CCC(O)CC1)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",1.6728,0.7795332278129999,2.9678211202828155
"CCOc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@H]2CCCO2)cc1
",4.53274,0.565310312372,3.2288172075107346
"COC[C@@H](C)N1C(=O)c2ccc(C(=O)N(C)C)cc2C1=O
",1.0193,0.7873063198270001,2.657799163879
"CCCCCNC(=O)Nc1ccc(OC(F)F)c2ncccc12
",4.1479,0.723528819009,2.1405769327371478
"COc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC
",2.0815,0.471230860958,2.1016391960428624
"COc1c(C)cc(C)cc1-c1c(C#N)c(N)nc2c1C[C@H]([NH3+])CC2
",1.92712,0.8867878106810001,3.6985037070772098
"CCC(=O)NCCNC(=O)c1ccc(C)c(F)c1
",1.39012,0.7862049040019999,1.7841720978914462
"Cc1nc(-c2ccsc2)sc1C(=O)N1CCCCC1
",3.80612,0.817352407509,2.2082914610070343
"CN(CCCn1cc[nH+]c1)C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",0.5870000000000001,0.842451702753,4.296158497338124
"CCSC1=NC(=O)[C@@H]2C(=N1)N=C(C)/C(=C(\[O-])OC)[C@@H]2c1ccc(O)cc1
",1.8326,0.820338726663,4.475739688306272
"CC[C@@H](C)n1ncc(C(=O)NNc2ccc(C(F)(F)F)nn2)c1C1CC1
",3.2972,0.751300108522,3.4076612711089127
"O=Cc1ccc(Oc2ccc([N+](=O)[O-])c3cccnc23)c(F)c1
",3.8869,0.400989102728,2.282691725636555
"O=C1CCCN1CC1CCN(C(=O)c2ccc(N[C@H]3CCSC3)nc2)CC1
",2.4736,0.8388183573929999,3.067235069758352
"CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccco3)C2)cc1
",4.0556,0.556758695379,2.6601696917113866
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](SC(C)C)C1
",-0.6376,0.7104968445350001,5.486040160834124
"CC(C)Cn1ncc(C(=O)N(C[C@H]2CCCCO2)C(C)C)c1C(F)F
",3.8964,0.7191769247130001,3.2371201442000737
"O=C1OCCN1CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
",2.4892,0.761027846534,3.032068964550126
"COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)c3ccc(C)c(C)c3)S2)ccc1O
",3.21214,0.425306328509,3.3456893599619515
"CN(C)[C@@H](C(=O)N1CCCN(C(=O)C2CCC2)CC1)c1ccccc1F
",2.2894,0.827985486627,2.6678594834599423
"CC(C)(C)Oc1cc(CNC(=O)c2ccc(C#N)[n-]2)ccn1
",2.01778,0.93675539656,3.5566050721930624
"CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cccc(C)c2C)c1C
",3.99638,0.75220026559,2.1315915076698553
"COc1cccc([C@H](CNC(=O)c2n[nH]c3ccccc23)c2c[nH]c3ccccc23)c1OC
",4.6233,0.329025910934,2.871871039394401
"CC[C@H](C)CN(CC)C(=O)Nc1ccn(-c2ncccc2Cl)n1
",3.8206,0.8454416988400001,3.0323043823547318
"CO[C@@H](C)C(=O)/N=c1\[nH]ccn1Cc1ccc(Br)cc1
",2.0892,0.931922264737,3.440367217959148
"C[NH+](CC(=O)NC1CC1)Cc1ccc(Br)cc1
",0.7424,0.8399499777509999,3.6464387198630237
"CCNc1cc(C(=O)N2C[C@@H](C)[C@@H]([NH+](C)C)C2)ccn1
",0.1184,0.843451197123,4.079176553674607
"CC(=O)N[C@@H](C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1)C(C)C
",1.29704,0.8233403715909999,2.5758328789112266
"O=C(Nc1ccccc1OCC(F)(F)F)N1CCC[C@@H]1c1cccc(F)c1
",5.1358,0.7155118221100001,2.6122282230407805
"O=C(CN1C(=O)N[C@@]2(CCCC3=C2CCS3)C1=O)NCCC1=c2ccccc2=[NH+]C1
",-1.0771,0.5510382743710001,4.803952853622
"Brc1cccnc1Sc1ccccn1
",3.3903,0.817261013962,2.234847189819717
"COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
",2.475,0.7036517527060001,3.9258959773917104
"CC[C@@H]1COCCN1C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.5195,0.785862844927,4.7238448067027905
"CC(C)NC(=O)CSc1ccccc1C(=O)N(C)Cc1ncnn1C
",1.704,0.765531050613,2.419392373300388
"O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S
",3.7781,0.432681009142,3.0943258819380914
"COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-n1cccc1
",4.5899,0.392620989264,2.481562649151229
"[NH3+]CC[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",-1.1536,0.661826004518,6.381614962395946
"C[C@H](OC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1)[C@@H]1CCOC1
",3.3001,0.459465499806,3.2329633648235774
"COc1cc(CN2CCC[C@H](c3nncn3C)C2)c(Br)cc1O
",2.6714,0.879030319314,3.00213041785769
"C[NH+]1CCN(Cc2noc(COCc3ccccc3)n2)CC1
",0.1167,0.842968671943,3.2762239489027327
"Cc1cccc(CC[C@H](C)[NH2+]CC(C)(C)S(C)(=O)=O)c1
",1.70272,0.8394365008570001,3.686740491855064
"COC[C@H]1CCCN1C(=O)C(=O)Nc1cccn(Cc2ccccc2)c1=O
",1.4725,0.817686448889,2.765740521268869
"O=C(COc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
",3.8601,0.778421607263,1.8554666207920276
"Cc1ccncc1NC(=O)N(C)CC1CCC1
",2.65382,0.8687713618880001,2.165798496734173
"CC[C@H](C)NC(=O)c1c([O-])n(-c2ccc(OC)cc2)c2ncccc2c1=O
",1.9962,0.7487622714450001,3.0076911866035334
"CC[C@](C)(CO)NC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1
",3.4879,0.6207110401420001,2.615739142260836
"O=C(C[NH+]1CCN(C(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1Cl
",0.5846,0.792717508353,3.319002878237049
"COc1cc(C)cc(O)c1C=O
",1.5217200000000002,0.683783254799,2.2317968498693777
"C[C@@H]1CCCCN1C(=O)CSc1ccccc1
",3.1797,0.7557728946819999,2.2782506574694916
"C[C@@H](C(N)=O)N1CC[NH+](Cc2ccc(F)c(-c3cccs3)c2)CC1
",1.1285,0.8620232047830001,3.958851938257793
"CC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cccs1
",3.7059,0.743419688988,3.4838221578947937
"CCC[NH2+][C@@]1(C(N)=O)CCC[C@H]1CC[NH+]1CCN(C)CC1
",-1.7956,0.551420997788,5.688414901412981
"N[C@@H](c1ccc(Br)s1)C(F)(F)C(F)F
",3.4108,0.8317061430789999,3.632833656611498
"Cc1cc(C(=O)COC(=O)c2cnc3ccccc3c2C(F)(F)F)c(C)n1[C@H]1CCS(=O)(=O)C1
",4.07124,0.377587569557,3.1976320541612324
"CN1C(=O)C[C@@H](C(=O)NCCN2CCOCC2)[C@H]1c1cccnc1
",0.0494,0.8475257312360001,3.1402033707256045
"Cc1ccccc1C(=O)N[C@H](C)c1ccc(N)cc1
",3.06822,0.817178882587,2.067172333747214
"COc1ncccc1NC(=O)c1ccc(C[NH3+])o1
",0.6774,0.8464499432699999,2.7387176884353543
"CN[C@@H]1[C@H]([NH+](C)CC2CC2)CCC1(C)C
",0.6877,0.7115895264830001,5.236313491411865
"CCCOc1cc(C)ccc1NC(=O)N1CCCC[C@@H]1CN1CCCC1=O
",3.79262,0.8001976356180001,2.776472189600538
"CC[C@H]1CCCC[C@@H]1Oc1ccc(S(C)(=O)=O)cc1N
",3.0199,0.857937448292,3.0020968333948863
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc([S@@](C)=O)cc1
",0.5322,0.837569833739,3.3779325666007844
"C[C@@H](CCO)Sc1cc(C(=O)[O-])c2ccccc2n1
",1.4613,0.8453075464290001,3.2081790100897383
"CC(C)[NH2+]C[C@H]1CCCO[C@@H]1CCc1ccccc1
",2.3862,0.8371204870610001,3.744647324185309
"COc1ccccc1-n1nc(C(C)C)nc1CCc1cccnc1
",3.5795,0.678774294964,2.3076247772341656
"COc1cc(Br)c(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC
",4.2345,0.513189457671,2.4397650470771057
"FC(F)(F)c1ccccc1OC[C@H]1CO1
",2.483,0.726132285635,2.4620365649577973
"CC(C)CCNC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12
",4.5335,0.636532952996,2.0191951859293567
"N#Cc1cnc(SCc2ccc(Cl)cc2)nc1N
",2.87618,0.683638255827,2.2207113535937246
"C[C@H]1CC(C(=O)N[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)cc2)C[C@@H](C)O1
",2.9316,0.8886622284129999,3.8904205260054994
"CC[C@@H](CO)NC(=O)N[C@H](C)c1nc(C(C)(C)C)no1
",1.4982,0.7677802494410001,3.3297510305185174
"Cc1nn(C)c(Cl)c1C[NH2+]Cc1cn2cccc(C)c2n1
",1.60164,0.802846997358,3.527411547420435
"CCc1ncc([C@H]2NCCc3[nH]c[nH+]c32)cn1
",0.4163,0.802019034694,4.5582859604522215
"CC[NH2+]CC[C@](C)(O)[C@@H]1CCOC2(CCOCC2)C1
",0.6866,0.736768016503,5.190891700465972
"OCC[NH2+]Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
",1.05,0.7607262349770001,2.8786774400269937
"CCNc1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)s1
",3.2984,0.696962995567,2.379293164108832
"COc1cc(NCc2ccc3ccccc3c2)ccc1NC(C)=O
",4.4189,0.700154326093,1.7935010314147668
"CC(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)C(C)C)ccc1C
",4.04442,0.77850599028,1.8959360778056027
"O=C(c1n[nH]c(=O)c2ccccc12)N(C1CC1)[C@H]1CCCc2ccccc21
",3.6053,0.757234870501,2.8504757783195096
"CCCN(C(=O)c1cc(C)cc(C)c1O)C1CCN(c2cc(C)[nH+]c(C)n2)CC1
",3.35618,0.824066411437,3.2410931907519935
"Cc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1
",3.56762,0.816964788849,2.0129234698739498
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)c2cccc(Br)c2)cc1
",3.57522,0.7012710963259999,2.0617719552170843
"COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C
",4.5647,0.465862406049,2.4053271284229933
"CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1c(C)cc(C)cc1C
",3.4105800000000004,0.405080872482,2.5287537848362547
"COCC[NH2+]Cc1c[nH]nc1C1CCCC1
",0.7771,0.7131178814579999,3.992921961436712
"COCCOc1cc(C)ccc1C[NH3+]
",0.76212,0.718532457501,2.6759362069939123
"CN(C[C@H]1COc2ccccc2O1)c1nnc(C2CC2)o1
",2.2232,0.8612881258230001,3.188435215941692
"COc1ccccc1NC(=O)NCc1ccnc(OCc2ccccc2)c1
",3.9909,0.6423257988000001,1.8997471887124124
"CCCCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC
",4.7798,0.708969491701,1.584636814393949
"CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc12
",3.5818,0.567774571307,3.2689660997126686
"O=C(N/N=C/c1ccc(O)cc1O)c1c[nH]nc1O
",0.2904,0.409934551539,2.997900612610147
"COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1
",3.95474,0.630708121249,3.23666639616121
"CC[C@@H]1CCC[C@@](Cc2cccc(O)c2)(C(=O)[O-])C1
",2.2712,0.905917909537,3.4940795342394058
"COc1ccccc1/C=C1\C(=O)N(CN2CC[NH+](C)CC2)c2cc(Cl)ccc21
",2.0236,0.804479682983,3.2566911985088174
"O=C(Cc1csc(-c2cccnc2)n1)N1CC=C(c2ccc(O)cc2)CC1
",3.7691,0.72937628249,2.4405166142236108
"O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1
",1.7794,0.92407809274,2.29089312332666
"CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
",5.2463,0.483180206783,3.7783226845025935
"Cc1oc(-c2ccccc2)nc1CSCc1nc(N)nc(N(C)C)n1
",2.91662,0.714138251531,2.5668586034572485
"COc1cc(C2(C(=O)N[C@@H]3C[C@@H]3C)CC2)ccc1C
",2.55982,0.9002699897390001,3.0037978301499333
"O=C(NC[C@H]1CCCO1)c1cccc(NC(=O)N2CCSc3ncccc32)c1
",3.1346,0.8156656914120001,2.9077051746814586
"COc1cc(C[NH2+][C@H]2CCC[C@H](C)[C@H]2C)cc(Cl)c1OCC(N)=O
",2.1008,0.788966755791,4.126496288486076
"Cc1cccc(Nc2ncnc(N(C)C)c2[N+](=O)[O-])c1C
",2.81124,0.682791562111,2.330482486828929
"O=C(C[C@@H](c1ccc(F)cc1)c1ccco1)NCc1ccco1
",3.8501,0.727997500961,2.6268146004948
"C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(C)cc1
",3.76292,0.5676257736829999,3.3054493036908865
"O=C1[C@H]2CC3C[C@@H]1CC(Br)(C3)C2
",2.5291,0.582184039695,5.260544921831565
"CCCNC(=O)NC(=O)CSc1ccc(Br)cc1
",2.777,0.811182339553,1.9294818875303767
"O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",4.529,0.7239544528280001,3.9881599973086916
"Cc1ccc(C[NH2+]CCCN2CCCCCC2=O)s1
",1.91262,0.7994617842020001,3.326662929538503
"Cc1nnc(NC(=O)Cn2ccc3ccc(Br)cc32)s1
",3.20242,0.776569007197,2.2852380625979163
"O=C(NC[C@@H]1CCS(=O)(=O)C1)N(C1CC1)[C@H]1CCCc2ccccc21
",2.6727,0.891856432686,3.3554440460701738
"C[C@@H](CO)Nc1ccc(OC(F)F)cn1
",1.4757,0.7932167881559999,2.840202043381812
"Cc1cncc(C(=O)Nc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1
",2.8917200000000003,0.9134857858,2.8148576545865645
"O=S(=O)([N-]c1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1ccc(F)c(C(F)(F)F)c1
",4.9664,0.569858324519,3.853075684748275
"C[C@H](NC(=O)CCOc1cccc(Cl)c1)C(C)(C)C
",3.6597,0.8715771308570001,2.5086551818646914
"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1c[nH]c[nH+]1)CC2
",-0.9198,0.699763529291,6.924819071348808
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1
",3.9824,0.664454679166,2.8427703283039403
"CCS(=O)(=O)CCNC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1
",2.0817,0.789956801919,2.6528493077451984
"Cc1ccccc1C(c1ccccc1C)[n+]1ccccc1
",4.22864,0.604115222174,2.4716327755393572
"C=CCn1c(Cc2ccccc2)nnc1S[C@H](C)CC
",3.9455,0.551130519565,2.6983808096306348
"COC[C@]1(O)CCN(C(=O)c2ccccc2-c2ccc(F)cc2)CC1(C)C
",3.7423,0.864970867383,2.89580503275738
"C=CCn1c(/N=C/c2cc(Br)ccc2O)[nH+]c2ccccc21
",3.8601,0.541677365069,3.5014156648790635
"O=C([O-])[C@H](F)[C@H](O)c1cccc(Oc2ccccc2)c1
",1.6003,0.907383437351,3.1118279173109706
"Cc1cc(C(=O)NC2[C@H](C)CCC[C@H]2C)c(C)o1
",3.45094,0.8534048258120001,3.15264799532118
"NC(=O)c1ccnc(N(CC(=O)[O-])CC(F)(F)F)c1
",-0.7009,0.79989035971,3.0621480204475944
"N#Cc1ccc(N2CC[C@@H](Sc3nccc(C(F)(F)F)n3)C2=O)cc1
",3.26468,0.769210169145,3.1418751862168808
"CCOC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@H]1c1ccc(Cl)cc1
",1.21232,0.6779531694900001,3.684606371950233
"COc1cc(OC)c(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)o2)cc1Cl
",3.9215,0.554686006669,2.7469435269744267
"O=CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
",2.211,0.6840642744709999,2.2570942667915954
"C[C@H](O)[C@H]1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1
",-0.8767,0.571639437978,4.1818406652785765
"Cc1n[nH]c(C)c1[C@H]1CCC[NH+]1CC(=O)N(C)[C@@H](C)CC(C)C
",1.6393400000000002,0.8438690870479999,4.865587850296423
"O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCc2[nH]c3ccccc3c2C1
",3.5867,0.685521199275,2.5468252961419515
"CCC(CC)N(C)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
",2.59072,0.755338972657,2.198320263788812
"CCc1nnc(NNC(=O)C2CCCCC2)nc1[O-]
",0.531,0.7840712339589999,3.0029797127552857
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C
",2.04202,0.740237497419,1.9992636082003996
"CC1(C)CCC[C@]2(CC[NH2+]C[C@H]2c2ccc(F)cc2)CC1
",3.8531,0.783115103522,4.566303813271062
"C[NH+](CCCO)C1CCN(Cc2c[nH]c[nH+]2)CC1
",-1.3097,0.623572533927,5.410033881526658
"CCOC(=O)[C@H]1CCC[NH+](Cc2ccc(C)c(F)c2)C1
",1.49212,0.8554948852490001,4.1038504447834985
"Cc1cc(NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cccnc2)sn1
",2.00462,0.944368837397,3.506764697468572
"Cc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(N5CCCC5)SC4=NC3=O)cc2)cc1
",3.88669,0.411033069506,2.670035053495285
"Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2
",5.12292,0.587418646228,2.0348764001973727
"Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21
",1.3834,0.7158387848540001,2.1557155971496584
"CCOC(=O)C1CCC([NH+]2CCC[C@H]2C(=O)OC(C)(C)C)CC1
",1.4973,0.8032821212100001,4.367002169618642
"N#Cc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C2CC2)cc1
",3.62838,0.8254004451729999,2.4591653063475056
"CN1CCN(S(C)(=O)=O)C(C)(C)C1=O
",-0.5014,0.621938397998,2.9884032230547746
"COCC(=O)C[C@H]1CCO[C@@]2(CCSC2)C1
",1.8943,0.761043053001,4.450965925712307
"Cc1nc(C)n(Cc2cccc(NC(=O)N[C@@H]3CCC[C@]3(C)CO)c2)n1
",2.61584,0.764590593515,3.4331832604875148
"C[C@@H](C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21
",4.6973,0.5073394037960001,2.8817754787164844
"COc1ccc(OC)c([C@@H](N)[C@H]2C[NH+]3CCN2CC3)c1
",-0.7137,0.7974698482160001,5.119296112104997
"Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1F
",4.00402,0.615203465368,1.8563538104101127
"CCc1ccsc1-c1nnc2ccc(N)cn12
",2.6024,0.751413856027,2.8000226257965988
"C[C@@H]([NH2+][C@H]1CCc2ccc(F)cc21)c1cnn(Cc2ccccc2)c1
",3.3824,0.7466129442849999,3.696406693185743
"O=C(NCc1ccccc1Cn1cccn1)c1ccc([N+](=O)[O-])cc1Cl
",3.423,0.520480083745,2.146082088216259
"CCC[NH2+][C@@H](Cc1nc2ccccc2n1C)C1CCCC1
",2.648,0.8670882678399999,3.6363355942519067
"CC[NH2+][C@@H](C)c1ccnc(N2CCCc3ccccc32)c1
",2.8102,0.929018457079,3.514807220985828
"O=C(NCCc1cccs1)c1ccccc1CSC1=NCCS1
",4.0566,0.811726553597,2.4891678272724764
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br
",3.69652,0.7663220206720001,1.8936150525107287
"COc1ccc([C@H](Nc2nc3cc(C)nn3c3ccccc23)c2[nH+]ccn2C)cc1
",3.55362,0.478908826546,3.65211185166816
"COc1ccccc1C[NH+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1
",2.1772,0.861628609946,3.848019127326944
"CC[C@@H](CSC)[NH+](C)CC(=O)N1C[C@@H](C)C[C@@H](C)C1
",1.1472,0.8025634167100001,4.794509673510136
"CCn1ncnc1[C@H](C)NC1CSCCSC1
",1.7972,0.911506676264,3.7002704376892717
"O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cc2c([nH]c1=O)CCCCC2
",2.3685,0.781415957577,2.3039819544882576
"CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1
",4.5981,0.505283730896,3.2718988643154687
"COC(=O)Cn1/c(=N\C(=O)Cc2ccc(OC)c(C)c2)sc2cc(S(C)(=O)=O)ccc21
",2.26632,0.521809158006,2.516140988670271
"C[C@H]1CN(C(=O)N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)C[C@@H](C)O1
",3.2698,0.888526823573,3.25450770768569
"CCc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C
",2.0949,0.8498101114219999,3.433503516467216
"N#C[C@]1(NC2CC2)CCC[C@@H](Oc2ccc(F)cc2)C1
",3.16148,0.904082226124,3.3249071683231164
"Cn1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1=O
",3.4299,0.7843980837919999,1.8471719344248017
"CCN(CC(=O)N(C)C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",0.2077,0.8260640887180001,4.381773900201922
"CC(C)C(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1
",3.9101,0.713263559025,1.8961589284843343
"Cc1ccncc1NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.86732,0.897389163284,3.167816020866291
"CCOC(=O)[C@@H](NC(C)=O)C(F)(F)c1ccccc1
",1.8462,0.8369140537800001,2.749996358335279
"Cc1ccc(N=[P@@](c2ccncc2)(N2CCCC2)C(C)(C)C)c(C)c1
",5.66594,0.6493347840470001,3.5416987027003977
"Cc1ccc(-n2nnnc2N2CCN(c3ccc(O)cc3)CC2)cc1
",2.00292,0.792846572894,2.119579160307307
"Cc1nc2ncnn2c(NC[C@@H]2CC[C@H](C(=O)N(C)C)O2)c1C
",0.78884,0.9116824501,3.72892256797029
"CC[NH+](Cc1ccncc1)[C@@H]1CCCN(C/C(Cl)=C/c2ccccc2)C1
",3.2307,0.794551426322,4.127279971707082
"COc1ccc(/C=N/NC(=O)COc2cc(C)cc(C)c2)c(C)c1C
",3.4579800000000005,0.633178278403,2.228987691026141
"CCN1C(=O)C[C@@H](NCc2c(C)nn(C)c2C)C1=O
",0.27394,0.8117310304709999,2.9198533719099413
"N#Cc1c(F)cccc1[C@@](C#N)(c1ccccc1)[NH+]1CCOCC1
",1.37966,0.93847064217,4.064809453504695
"COc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(F)cc3)n2)cc1
",4.93438,0.633724062296,2.2529204669458736
"Cc1ccc(C(=O)NCC[NH+]2CCCCCC2)cc1F
",1.32282,0.865767558451,3.3324615443792904
"Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1
",-0.6393800000000001,0.618756560584,4.824258579688786
"CC(C)(C)C1CCC(C#N)(C(C)(C)O)CC1
",3.5035800000000004,0.722337971842,3.380823522252648
"c1ccc(Nc2ccc(-[n+]3ccc4ccccc4c3)cc2)cc1
",4.8601,0.510736361347,2.227835425147747
"COC(=O)[C@@H](O)C1CC[NH+](CC[NH+](C)C)CC1
",-3.0403,0.469960301805,5.620314134365267
"C/C=C/C=C/C(=O)Nc1cccc(C(=O)N2CCCCC2)c1
",3.3835,0.6707179450999999,2.1493233571867574
"Cc1nn(C)c(=O)c(C(=O)NCC2CCCCCCC2)c1C
",2.4874400000000003,0.931948346169,2.24357657282358
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)Nc1cccc([S@](C)=O)c1
",3.973,0.869028624269,3.3523228725208547
"CN(c1ncnc2sccc12)C1CCC([NH3+])CC1
",1.6806,0.903885159061,3.3546319940392517
"CC(C)CNC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
",2.9809,0.813617690028,1.698985745166489
"CCOC(=O)N1CCN(C(=O)C(=O)N/N=C\c2ccc(OC)cc2OC)CC1
",0.4546,0.451994433402,2.301261982532486
"Cc1ccccc1O[C@H](C)CNc1c([N+](=O)[O-])c(C)nn1C
",2.8245400000000003,0.650769654345,2.860188735798422
"CC1=CC(=O)O[C@]1(O)c1ccc(-c2ccc(F)cc2F)cc1
",3.28,0.851413114755,3.0228478656849305
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1
",1.6269,0.849976229854,1.7899372529683948
"C=CC[NH2+]CC(=O)Nc1ccc(SC2CCCC2)cc1
",2.4092,0.598538537091,3.2339388723145137
"Cc1[nH]c(-c2ccc(OCC(=O)[O-])cc2)[nH+]c1C
",0.24134,0.8592776080079999,3.7030800413765306
"COc1ccc([C@H]2CCCCC[NH+]2Cc2nnnn2-c2ccccc2)cc1
",2.3711,0.7557055040009999,3.8220888529883226
"CCc1nc(C)c([C@@H](C)N(C)C(=O)NCCc2ccc(C)cc2)s1
",4.2674400000000015,0.815110350009,2.844416294489797
"Cc1ccncc1NC(=O)/C=C/c1ccc(-c2ccccc2)s1
",4.77042,0.6725199421379999,2.1918633091391597
"Cc1c(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])c(=O)oc2cc(O)c(Cl)cc12
",2.1337200000000003,0.558915978134,3.1331714751397257
"COc1cccc(NC(=O)C[C@@H](c2cccs2)n2cccc2)c1
",4.1764,0.7095350607619999,2.6862869311492203
"CN(C(=O)NCc1ccc([N+]2=CCCC2)cc1)C1CCCCC1
",3.6693,0.8228921368019999,2.9454867304939256
"Cc1nn(C)c(C)c1CCNC(=O)[C@H]1COc2ccc(F)cc2C1
",2.08604,0.937146636039,2.7930302491918098
"Cc1ccc([C@@H](C)NC(=O)N2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)cc1F
",3.47832,0.854607821931,3.4856641216878934
"C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCCC[C@@H]1C
",0.6231,0.694183740548,5.3204272193219975
"O=C(CCOc1ccccc1Cl)N1CCC[C@@H]2CCCC[C@H]21
",4.2901,0.793583682684,2.7292342771832128
"Cc1ccc([N+](=O)[O-])c(Oc2cccc([C@H](C)[NH3+])c2)c1
",2.99842,0.679405639127,2.986747257919188
"Cc1[nH]c2ccccc2c1Cc1nnc([S-])n1Cc1ccccc1
",3.61272,0.565609145453,2.6831391776163915
"Cc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)cc1S(C)(=O)=O
",0.5371199999999999,0.8823809388580001,2.5357411069204883
"O=C(NC(CO)CO)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",0.9615,0.655639150157,3.406903102057109
"CCN(c1cc(C(N)=S)ccn1)C(C)C
",1.9505,0.7967064783300001,2.558242349573145
"C[C@@H](Cc1cccs1)[NH2+][C@H](C)[C@@H](C)C(=O)[O-]
",0.017,0.7846556213179999,4.809983597509052
"CCc1nn(C)cc1CNC(=O)N1CC[C@@H](S(=O)(=O)NC(C)C)C1
",0.5942,0.793553841625,3.3346449873354125
"CSc1ccc(CCNC(=O)c2cc(=O)nc3sc(N4CCCCCC4)nn23)cc1
",3.2258,0.580324309558,2.5849758895021164
"Cc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2)ccc1[N+](=O)[O-]
",3.44832,0.661711841263,2.284783503233852
"Cn1cnc(CNC(=O)N(CCCO)[C@@H]2CCCc3ccccc32)n1
",1.7867,0.843507583475,3.23908507632677
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1ccc2ncccc2c1
",2.4781,0.850972597668,2.9885593802051904
"O=C(NCc1ccc(-c2ccc(Br)cc2)o1)[C@@H]1CCCN(c2cnccn2)C1
",4.0319,0.624261111962,2.770020371679582
"O=C(CC1(O)CCCC1)NC[C@H](O)c1cccc(OC(F)F)c1
",2.1328,0.7186221762489999,2.9509171227393463
"CC[NH+](C)Cc1cccc(CNC(=O)NC2CC[NH+](C3CC3)CC2)c1
",-0.2699,0.558381821912,4.605894502112252
"C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O
",3.67184,0.339636134088,2.6387099535220115
"O=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCO2)NCc1ccco1
",1.0445,0.8721733163,4.119036881489182
"O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccc(Br)cc1F
",2.6202,0.696832107051,2.079659587824993
"C[C@@H](OC(=O)c1cccc(-c2ccoc2)c1)[C@H]1CCOC1
",3.5284,0.7879783400910001,3.205344928984741
"C[C@@H](CNC(=O)NCc1cc[nH]n1)c1nc(-c2ccccc2)no1
",2.0626,0.645136590799,3.1943233474368498
"CCSC[C@H](C)N(C)C(=O)N[C@@H]1CCC(=O)N(C)C1
",1.3902,0.839969950482,3.640205069968936
"Cn1cnc(CNC(=O)Nc2cc(Cl)ccc2N2CCOCC2)n1
",1.6268,0.8826110151250001,2.5040836401104194
"COC(=O)[C@H](CN1CC(=O)N(C)CC1=O)NC(C)=O
",-2.0353,0.631420137902,3.0471360144438755
"COC[C@@H](NC(=O)Nc1ccc(C)nc1Cl)c1ccc(F)c(F)c1
",3.83082,0.776144481436,2.7895582525317533
"CCOCCCNC(=O)c1csnn1
",0.6945,0.721645448565,2.384387508769061
"Cc1cccc(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1C
",2.5438400000000003,0.882703521869,2.982800686726094
"Cc1n[nH]c([O-])c1[C@H](c1c(C)[nH][nH]c1=O)[C@H]1CN(Cc2ccccc2)c2ccccc21
",3.0524400000000003,0.461496466175,4.001829762427721
"CC(=O)Nc1c(C)cc(NC(=O)N[C@@H]2C[C@@H]2C2CCCCC2)cc1C
",4.35214,0.728407706331,3.097501984469801
"CC[C@@H](C)[C@H](O)c1ccc(COC)cc1
",2.9125,0.7989799366600001,2.606541160048028
"C[C@H](c1cccs1)N(C)C(=O)c1nc(C(C)(C)C)n[nH]1
",2.9969,0.935888994372,3.2935675842595153
"CC(C)Oc1ccc(NC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
",3.7037,0.6065124169330001,1.8080745950347945
"Cn1ncnc1CCNC(=O)CSc1ccc(C(F)(F)F)cn1
",1.6799,0.8132616353159999,2.531060205666142
"COCCc1nc(C)c([C@H](C)[NH2+][C@H]2[C@@H]3CCO[C@@H]3C2(C)C)s1
",2.07832,0.874722080898,4.84554058891557
"CC(C)[C@@H](C)CC(=O)N(C)CC(=O)N1CCOCC1
",0.9858,0.758901442832,2.7662425121814334
"CO[C@H](C)C(=O)Nc1cc(-c2ncco2)ccc1C
",2.62342,0.914493980839,2.685167979610785
"Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[NH+]1CCCC[C@@H]1CCc1ccccn1
",3.99732,0.605307715831,4.218843699570956
"CN(C)c1ccc(NC(=O)N2CC[NH+](CC3CC3)CC2)c[nH+]1
",-0.2909,0.83103953719,4.594196558179314
"O=C(c1ccc(SC(F)F)cc1)N1CCOC[C@H]1C1CC1
",3.2523,0.786311741462,2.8910885427204995
"CC(C)OC[C@@H](O)Cn1ccnc1C#N
",0.54068,0.782980776038,3.3656838445075152
"Cc1cccc(-c2ocnc2C(=O)NC2CC2)c1
",2.54222,0.897789348212,2.190705923729471
"COc1cc(S(=O)(=O)Nc2ccc3c(c2)OC(C)(C)O3)c(OC)cc1Cl
",3.6653,0.803363961364,2.381547582638092
"COc1ccc(/C=C/C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1
",1.3034,0.7660577658859999,3.4736239089819505
"CCN(C)c1cccc(NC(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)c1
",3.7903,0.70737961626,2.737393771978944
"CC(C)Oc1cccc(CNC(=O)N2CCC(C)(C)C2)c1
",3.4153,0.90418749125,2.1817231960289867
"Cc1ccccc1CNC(=O)C[C@@H]1OC(=O)c2ccccc21
",2.91302,0.874858439948,2.485747307226994
"C[C@H]1C=[N+]2C(=N)/C(=C/c3ccc(OC(=O)c4ccc(F)cc4)c(Br)c3)C(=O)N=C2S1
",4.28287,0.290947616447,3.56981721354766
"CC(C)CC(=O)N[C@@]1(C(F)(F)F)[N-]C(c2ccccc2)=NC1=O
",2.768,0.918581704721,3.867598178880785
"CCOCCCNc1nnnn1-c1ccccc1
",1.5008,0.758314415835,2.147993945585529
"CCC(=O)N1CCC[C@@H](C(=O)NCc2nnc3n2CCCC3)C1
",0.8792,0.906926908084,2.8143638229141708
"[O-]c1nnc(SCc2ccccc2Cl)n2nc(-c3ccco3)cc12
",3.4036,0.510249636742,2.8554585182757317
"CSCC[C@@H](C)NC(=O)NCCc1cccc(Cl)c1
",3.3233,0.7962935138699999,2.479416745938796
"COCc1nnc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)s1
",2.66824,0.7304918830239999,2.2698664041073044
"COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(CCCO)nn32)c(OC)c1
",4.0966,0.540445248547,3.0943649390779435
"CC(C)Cn1c(CO)cnc1SCC(=O)N1CCC(C)CC1
",2.382,0.816444567165,2.461002045711348
"CC/C(C)=N/N=c1/[nH]c(-c2cc3cc(OC)ccc3oc2=O)cs1
",3.5448,0.436255388942,3.200937102632553
"CCS(=O)(=O)CCNC(=O)Nc1cccnc1
",0.6378,0.8245731108650001,2.121649887896204
"Cc1nc([C@@H]2CCCN2C(=O)Cc2ccccc2)ncc1C(N)=O
",1.7901200000000002,0.934901014833,2.7389508070360744
"Cc1c(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2)cccc1[N+](=O)[O-]
",2.77132,0.462956462577,2.245698157985224
"Cc1ccc2c(c1C)[C@H](N[C@@H](C)[C@H](O)c1ccc(F)c(F)c1)CCO2
",4.1169400000000005,0.841139105978,3.5134480134668653
"C[NH+](Cc1ccc(Cl)cc1)C1CCSCC1
",2.2503,0.871365672719,4.025817432555317
"C[C@H]1CC[C@H](C)[NH+]1CCN1CCN(C(=O)N[C@@H]2CCCC2(C)C)CC1
",1.348,0.8113674628499999,4.563531004388986
"C[C@H]1CCCC[NH+]1CCNC(=O)NCc1cccc(C#N)c1
",0.8147800000000001,0.765429261917,4.068689050534861
"N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccccc1OCc1ccccc1)OCO3
",4.21248,0.680210087948,2.837959271489717
"CC[C@H]([NH3+])C(=O)N(C)c1snc(C)c1C(=O)[O-]
",-1.20168,0.771361179067,4.682803918494182
"CC(C)Oc1cccc(/C=C(/C#N)C(=O)Nc2ccncc2)c1
",3.41448,0.664429552053,2.20855089723419
"CCC1(CC)CC[NH+](CC[C@@H](C)[NH2+]C)C1
",0.0532,0.64089274451,5.9926788711174455
"CC(C)(C)c1noc(CCCC(=O)NCc2ccc(F)cc2)n1
",3.1453,0.875795718575,2.1310556383584487
"CC(C)S(=O)(=O)[C@H](C)/C([O-])=N/c1nc2ccc(F)cn2n1
",0.4704,0.615621773188,4.0244120759669135
"COCCCNC(=O)CN1CCN(C(=O)Nc2ccncc2)CC1
",0.3838,0.7192725930580001,2.0385578876020585
"C=C(C)CO/N=C(/N)Cc1ccccc1
",2.094,0.346772827011,2.3669946572654545
"CC(C)c1nc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(C(C)(C)C)C(=O)[C@@H]24)O3)no1
",1.7319,0.735724739296,5.4013928447198465
"CCn1cc(CNC(=O)c2c(N)cnn2CC)cn1
",0.6316,0.841731642015,2.504167666311165
"Cc1cc(C)n(-c2nnc(SCc3ncccc3C)n2N)n1
",1.7901599999999998,0.587369713152,2.6300906028443247
"CCOc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
",2.5412,0.59178096112,2.0730135158155067
"O=C1O[C@H]([C@H]2CCc3ccccc3C2=O)c2ccccc21
",3.3434,0.737455115476,2.9855156729948287
"CCCNc1nnc(S[C@H](C)C(=O)NC(=O)Nc2ccccc2)s1
",3.1889,0.642708427316,2.6061580468550787
"O=C([O-])COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3Cl)C(=O)N=C2[O-])cc1Cl
",2.0845,0.623200867965,3.241030317916427
"Cc1ccc(C)c([C@H](Cl)Cc2ccccn2)c1
",4.22104,0.708689011796,2.5257677296829915
"Cn1ncc2c(N)nc(CSCC[NH+](C)C)nc21
",-0.6768,0.733029823236,3.7810255798380688
"CSC[C@H](C)C(=O)NC1CCN(C(=O)CCc2ccccc2)CC1
",2.7255,0.820131032822,2.5707465083935404
"C[C@H](NC(=O)c1cc(-c2ccco2)on1)[C@H]1CCCO1
",2.2319,0.928456912302,3.2079852780536764
"Cc1ccc([C@H](C)N2CC[NH2+]C[C@@H]2C(=O)N(C)C)cc1F
",0.53092,0.900758319545,4.091577503485303
"CCOc1ccc(NC[C@@H](O)CN2CCOCC2)cn1
",0.5853,0.77661597478,2.7132241713505842
"C[C@@H](Cl)C1CCCCCC1
",3.5841,0.396417860029,2.652034525506961
"O=C(Nc1ccc2c(c1)CCC2)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",3.8203,0.882349089861,2.425588922480617
"COc1ccc(Br)cc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
",3.4329,0.6626911552179999,1.9179783333676284
"NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
",1.9658,0.704013442817,2.012216696050757
"COc1cccc([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@H]2C(=O)NCc2ccccc2)c1
",4.17582,0.615925429806,2.7462244495997514
"NC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)CC1
",1.5533,0.907951539797,2.176310660547798
"COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)c1
",3.8188,0.7992844213570001,2.4810141658778786
"CCc1ccc(CN(C)C(=O)CSc2cccc[n+]2[O-])cc1
",2.6331,0.46594385956,2.335055863390231
"COc1ccc(-c2csc(CNC(=O)CC3CCC3)c2)cc1
",4.2301,0.831352530144,2.0563145659779654
"CCC[C@@H](C)NC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2
",3.2385,0.892491133746,2.9450188619018274
"Cc1ccc(/C=C/C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)o1
",0.78832,0.844654000633,3.6615309964883114
"CCC(=O)N1CCN(Cc2cccc(OC)c2O)CC1
",1.455,0.914682106253,1.94254271846836
"Cc1nc(CCC[S@](=O)Cc2cnc(C)s2)cs1
",3.0979400000000004,0.8127425973819999,3.4798623883139883
"O=C1C[C@H]([NH2+]C23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccccc1Cl
",2.5041,0.841911380984,4.892920466945874
"CC(C)C[C@H](C[NH3+])CN1CCC(C(F)(F)F)CC1
",2.1649,0.815550358629,3.578914650757428
"Nc1c(Cl)cnn1CCO
",0.111,0.664638351533,2.6041924435985897
"O=C(NCc1cccnc1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccco1
",2.4924,0.894093689873,3.4913194454488923
"CN(CCCS(C)(=O)=O)C(=O)c1cc(F)cc(C(F)(F)F)c1
",2.3512,0.773526976544,2.3474310494944497
"CCc1cccc(NC(=O)N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)c1
",3.6275,0.851034612111,2.5331609960592125
"O=C1C[C@@H](c2cc(=O)[nH]c(NCc3cccs3)n2)CN1C1CCCCC1
",3.0921,0.8348921294859999,3.3005036130145977
"CC[NH2+]Cc1ccc(OCC(=O)N2CCOCC2)cc1
",0.0075,0.820604497388,2.8029534611739297
"Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCCc1c[nH]c2ccccc12
",4.2235,0.34930274200499994,2.4409836130387337
"CC(C)(NCc1nc(-c2ccco2)no1)c1nccs1
",2.8110000000000004,0.7732112013789999,2.8536900659484665
"CC(C)[C@@H](NC(=O)N1CC[NH+](C2CCCC2)CC1)c1nc(C2CC2)no1
",1.4968,0.840319922874,4.253487653938113
"O=C(NCc1ccco1)c1cccc2c1CCN2C(=O)c1ccc(F)cc1
",3.5516,0.751701111505,2.1404123523705643
"O=C(C[C@@H]1CCS(=O)(=O)C1)OCc1nccn1Cc1ccccc1
",1.7994,0.7492434522399999,2.8232107912973365
"CC[NH+](CC(=O)Nc1ccc(C)c(F)c1)C[C@@H]1COc2ccccc2O1
",1.81742,0.8329870840870001,3.7779555926721735
"Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
",3.3771400000000003,0.862124700115,1.8263046081386671
"C[C@H](CC(=O)N[C@H](C)c1ccccc1)c1ccccc1
",4.0576,0.837557459001,2.311402714881819
"COc1cccc(N2CCN(C(=O)c3noc4c3CCc3sccc3-4)CC2)c1
",3.4727,0.664842981598,2.532534186313693
"CCC1([C@H]([NH3+])Cc2ccccn2)CCCC1
",2.205,0.830722489251,3.5877883355653504
"COc1ccccc1CNS(=O)(=O)CCCF
",1.4742,0.816414630289,2.1364829484526666
"C[C@]1(c2ccc(Cl)s2)NC(=O)N(C[C@H](O)COCc2ccccc2)C1=O
",2.7462,0.703855695828,3.174925936989093
"COc1ccc(CNc2ccc3c(c2)CCN3C(C)=O)cc1OC(F)F
",3.8177,0.8227017596770001,2.216824220759761
"CCc1ccccc1NC(=O)[C@@H](C)[NH+]1CCC2(CC1)NC(=O)N(C)C2=O
",0.1751,0.687764925552,4.340014477456223
"C[C@@H](CNC(=O)N1CCC(NC(=O)C2CCCCC2)CC1)[NH+]1CCC[C@@H](C)C1
",1.5602,0.6697275427780001,4.190117532655227
"CC(C)n1c(N)c(C(=O)CCl)c(=O)[nH]c1=O
",0.1212,0.59922670412,2.767104572909308
"C[C@@H](O)C1CC[NH+](Cc2ccc([C@@H]3C[C@H]3C)o2)CC1
",1.5787,0.874047575175,4.950001384347268
"CC[C@@H](OC(=O)c1cccc(NC(C)=O)c1)C(=O)Nc1cc(C)on1
",2.51552,0.77731868175,2.622926213450516
"O=C(CSc1ccc(C(F)(F)F)cn1)NCc1ccc(F)cc1
",3.648,0.64745323539,2.0309176575892187
"CC[C@](C)(CCO)NC(=O)Nc1ccc2c(c1)COC2
",2.3894,0.774544837904,3.160734250926181
"Cc1c(NC(=O)CCC2CCCCC2)cccc1N1CCOC1=O
",4.25062,0.842265295905,2.24448430900674
"CCN(CC)C(=O)C[C@H](C[NH3+])N1CCc2ccccc21
",0.9181,0.852303426528,3.3397823278492567
"Nc1ccc2nc(NCC3CCOCC3)oc2c1
",2.2485,0.815563605356,2.5167405348453262
"O=[N+]([O-])c1ccc(C2=C[C@@H](c3cccc([N+](=O)[O-])c3)[NH+]=N2)cc1
",2.1316,0.6904539296240001,3.606329707798517
"CCC[C@H](C#N)NC(=O)[C@@H](c1cccc(Cl)c1)C(C)C
",3.88808,0.83643672685,3.1309272762853286
"COc1ccc2cc(CNc3ncc(C(N)=O)cc3Cl)ccc2c1
",3.6078,0.724022173599,2.0767637994651316
"Cn1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1=O
",1.2925,0.73718968405,2.252393378743065
"COC(=O)C1=C(C)N(Cc2cccs2)C(=O)N[C@@H]1c1ccccc1Br
",4.2241,0.7223851007719999,2.8547830983047917
"C[C@@H]1CN(C(=O)C2CCCC2)CCO1
",1.4239,0.6425922382020001,2.488022502765343
"Cc1nnc(NCCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C
",1.4029200000000002,0.911873520795,3.3541648069812786
"C/C(=N/O)c1cccc(NC(=O)c2ccc(C)cc2F)c1
",3.58462,0.501664446498,1.9289019758698345
"C[C@H](CCc1ccc(Br)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",3.2211,0.649120838154,2.509608517768914
"Cc1nc(Cl)c2cnccn12
",1.6911200000000002,0.602735660371,2.7549422717811005
"CCCC(=O)N1CCN(C2CC2)C[C@H]1c1ccccc1
",2.8344,0.835365551583,2.517348420966666
"CCOC(=O)N[C@H]1CCCN([C@@H]2CC[NH+]([C@@H](C)c3ccccc3)C2)C1
",1.6153,0.8589746213249999,4.280655857564976
"O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccc(Cl)cc1
",2.9116,0.6114786371940001,1.7833301094160792
"CCCC[C@@H](c1nnnn1C(C)(C)CC)N1CC[NH+](C)CC1
",0.8798,0.824757930949,4.240394650048108
"CCOCc1ccc(NC(=O)C(=O)NC[C@H](C)C#N)cc1
",1.43748,0.783003891491,2.582794701961607
"Cc1cccc(-c2ccc(CNC(=O)[C@@H]3CCO[C@@H]3C)cc2)c1
",3.70322,0.908854465393,2.8156377340542065
"COCc1ccccc1NC(=O)NCCn1c(C2CC2)n[nH]c1=S
",2.78619,0.66854503666,2.4624117632660365
"Cc1[nH]c2cccc(C(=O)N3CCC[C@H](c4ccc(C(=O)NCC5CC5)cn4)C3)c2c1C
",4.33934,0.605641993575,3.05525636022992
"C=CCn1c(-c2ccc(Cl)cc2)nn(C[NH+]2CCC(C(=O)Nc3cccc(C)n3)CC2)c1=S
",3.51501,0.389203189148,3.4986745969529487
"Cc1ccc(OCCCN2C(=O)CC(C)CC2=O)cc1C
",2.85744,0.613742262431,2.1373534347557768
"CN(CC(=O)N1CCC[C@@H]1c1nc(C2CC2)no1)S(C)(=O)=O
",0.5019,0.796486189427,3.0633395050291936
"CCN1C(=O)C[C@@H]([NH3+])[C@@H]1c1ccccc1C1CC1
",1.4678,0.8695094599490001,3.703358701757601
"COc1ncccc1C[S@](=O)c1nc2ccc(N)cc2o1
",2.1214,0.745128623514,3.2710336144284518
"CCN(CC)S(=O)(=O)c1cccnc1N1CCN(CCO)CC1
",0.2264,0.78293490372,2.3261263114353703
"COc1ccc(C=O)cc1OCC(=O)N1CCCCCC1
",2.2891,0.7824613646100002,1.9026251588937075
"C[C@H]([NH2+][C@H]1CCCN(c2cnn(C)c2)C1)c1ccc(F)cn1
",1.2476,0.935591609261,4.225546193392004
"COc1ccccc1CC(=O)NNC(=O)c1oc2ccc(Cl)cc2c1C
",3.4069199999999995,0.67381670285,2.114927908852492
"Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1C
",2.15224,0.917805888527,2.758154066109247
"COc1cc(NS(=O)(=O)c2cn(C)nc2C)cc(OC)c1OC
",1.55512,0.864967111986,2.231917192328673
"Cc1ccc(C(=O)NNC(=S)NC(=O)Cc2cccc3ccccc23)cc1Br
",3.78892,0.40208790589,2.158210855276101
"O=C(N[C@@H]1CCSc2ccc(F)cc21)c1cnc([C@@H]2CCCO2)s1
",4.1006,0.8573721161839999,3.5128380577776834
"Cc1ccc(N2C[C@H](C(=O)N3CCO[C@@H](C)C3)CCC2=O)cc1C
",2.29374,0.8373446127330001,2.9721667112137986
"CC/C(=N\OCC(=O)Nc1ccc2c(c1)OCCCO2)C12CC3CC(CC(C3)C1)C2
",4.7854,0.515238033802,3.93208896881184
"O=C(NC1CCCC1)c1cccc(Cn2cccn2)c1
",2.6038,0.924470316441,1.9112545176860907
"CSCc1ccc(C(=O)N[C@@H](C#N)c2ccccc2C)cc1
",3.8527,0.8833335159289999,2.571616502547803
"CCNC(=O)[C@@H](C)Sc1ccc(NC(C)=O)cc1
",2.2617,0.805452779939,2.2779505220290126
"Cc1c(C(=O)O[C@H](C)Cn2cccn2)cnn1-c1ccccc1F
",2.76182,0.6720027176379999,2.900213702963676
"C[C@H]1CCCN(C(=O)Cn2c(=O)cnc3ccccc32)C1
",1.655,0.849900496584,2.5227920759669136
"Cc1c(C(=O)N(CC(N)=O)C(C)C)nnn1-c1cccc(Cl)c1
",1.56502,0.904961142714,2.3887472171425674
"COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
",3.1221,0.860997755217,1.7758677431019123
"N#Cc1ccc(C[NH2+][C@H](c2ccc(F)cc2)C2CC2)cc1
",2.91208,0.8914650094519999,3.4320528451976813
"Cc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(C2CC[NH2+]CC2)n1
",1.29632,0.929379618728,3.248286281849573
"C[C@H](c1ccco1)N(C(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C1CC1
",3.2453,0.836526945927,3.8560189735857833
"CN(CCc1ccccn1)c1nc[nH+]c2nc(N)ccc12
",1.1,0.78425448462,3.4651056633073267
"C[C@]1(c2nc3ccc(Br)cc3s2)CC[NH2+]C1
",2.2836,0.861380701966,4.241654890749297
"Cc1ccc(OCc2nc(C)c(C(=O)Nc3cccc(F)c3)s2)cc1C
",5.03876,0.656436194059,2.05867838303584
"CCC[NH+]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)OC)C1
",0.8715,0.785070338795,4.054051889513583
"C[C@@H](CCc1cccn1C)NC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
",2.0448,0.8693190509659999,3.4878096892231607
"CN(Cc1cccc(C#N)c1)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
",3.94718,0.8452383397579999,2.7766519588254606
"Cc1cccc(OCC[NH2+][C@H](C)c2ccc(Cl)s2)c1
",3.41332,0.795850939054,3.5254699631618243
"Cn1cncc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1
",1.6251,0.586305801973,2.441310632044317
"[NH3+][C@@H]1CC[C@@H](Oc2cc(F)c(Br)cc2[N+](=O)[O-])C1
",2.0382,0.686706294976,3.9756972888847595
"COc1ccc([C@@H]2CCC[NH+]2Cc2ccc([N+](=O)[O-])cc2)c(OC)c1
",2.532,0.6454461736289999,3.891165389515459
"COc1cc(OC)cc(N2C(=O)CS[C@@]23C(=O)N2CCCc4cccc3c42)c1
",2.9294,0.7914110923459999,3.7085621480398414
"CC(C)[C@@]1(c2cncc3ccccc23)CCC[NH2+]1
",2.4433,0.859268742573,3.9558202720592033
"CS(=O)(=O)N1CCCN(Cc2ncn(-c3ccccc3)n2)CC1
",0.7346,0.8378857534440001,2.3267152974493595
"CC(=O)C1=C(C)C(C(=O)NCc2ccc(-n3ccnc3)cc2)=N[C@H]1C
",2.2371,0.911777960894,3.215631669733364
"CCc1cccc(C)c1NC(=O)C[NH+](C)Cc1ccc(C#N)cc1
",2.0825,0.859023831737,3.4481827176189066
"C=CC[NH+]1CCC(NC(=O)N[C@@H](CO)c2ccc(Cl)cc2)CC1
",0.9059,0.591240476055,3.9710437906387535
"CCNC(=O)N(C1CCCCC1)C1CCCCC1
",3.6833,0.793813168062,2.2334210472936906
"CCOC(=O)N1CCC(NC(=O)c2ccccc2)CC1
",2.0373,0.923069507452,1.6871789532861747
"O=C(NC[C@@H](O)c1ccsc1)c1ccccc1C(F)(F)F
",3.2303,0.895642202256,2.643020696656569
"Cc1ccc(CC(=O)N2CCCCC[C@H]2c2cccn2C)cn1
",3.4149199999999995,0.853276163771,2.756411375361724
"COc1ccccc1[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)NCc1ccccc1
",4.5208,0.576358228128,2.750056222175001
"COCc1ccc(C(=O)NCc2cc(Cl)ccc2OC(F)F)cc1
",4.0178,0.786600050287,1.9477988200634968
"COc1ccc(NC(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)c([N+](=O)[O-])c1
",2.69982,0.535377166347,2.8491736209584086
"O=C1[C@H](Sc2ccccc2)CCCN1Cc1ccccc1
",3.9699,0.821391710294,2.425716170259717
"C[C@@H](CC(=O)NNc1nc(-c2ccccc2)no1)NC(=O)C1CCCC1
",2.2647,0.657337179275,2.810344252690712
"Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCCCC1
",2.94552,0.847962164572,1.9576481886054025
"Cc1ccccc1NC(=O)[C@@H](C)N1CCn2c(nn(C)c2=O)C1
",0.73302,0.921816392159,2.8664988535085776
"CCCCNC(=O)Nc1cc(Cl)ccc1F
",3.4007,0.767828095678,1.6874474263972843
"O=C(Nc1ccc(N2CCCCC2)nc1)c1cccc2cccnc12
",3.8724,0.765323900404,2.00674146486687
"Fc1cncc(CCc2nc(C3CC3)no2)c1
",2.2663,0.814094289165,2.459184007272267
"CC1CCN(C(=O)c2sc3ncccc3c2N)CC1
",2.7506,0.865571592252,2.2105617640373385
"COCCn1ccc2ccc(NC(=O)N3CC[NH+](CC(C)C)CC3)cc21
",1.6761,0.83118769654,3.438506412540584
"CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
",1.4881,0.533794428223,3.4009030983047914
"C[C@H]1CN(CC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)C[C@@H](C)O1
",2.9686,0.845063252527,3.0943294990254757
"Cc1noc(C)c1CCC[NH2+]Cc1ccc(Cl)nc1
",2.0360400000000003,0.653768670313,3.429730994806569
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2cc(C)ccc2O)CC1
",-0.51498,0.590587897797,3.9059599112008847
"CC(C)[C@@H](CO)NC(=O)NC[C@@H]1CCC[C@@H](C)C1
",2.1288,0.7080513411399999,3.2698259634350286
"COc1cc2c(c3oc(=O)c(CC(=O)N=c4[nH]c5ccccc5[nH]4)c(C)c13)CCC(C)(C)O2
",3.69302,0.452786512991,3.2224733034626354
"COc1ccc(Cl)cc1/C=C(/C#N)C(=O)Nc1cc(C)cc(C)c1
",4.51112,0.628790062684,2.1525810557382705
"COC(=O)c1ccccc1CNc1ccccc1CN1C[C@@H](C)O[C@H](C)C1
",3.6945,0.766474238883,2.860389357483827
"COC[C@@]1(C)C[NH+]=C(N)N1C
",-2.2678,0.505189308023,5.025892266633035
"CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@@H](C)c1cnc(C)nc1C
",2.37834,0.898900419728,3.6691127167065196
"CC(=O)N(CCC(=O)N[C@H]1C[C@@H]1C)Cc1ccccc1
",1.9498,0.866531206596,2.727472218010272
"O=c1[nH]c2ccc(S(=O)(=O)Oc3cc(Cl)ccc3Cl)cc2[nH]1
",2.9307,0.697377746363,2.3609669889648157
"C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1cncc2ccccc12
",2.6755,0.715919123175,2.8133057745749284
"O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
",2.2592,0.674520920995,2.3241858019991546
"CC(C)C(=O)NCCC[NH2+][C@@H](C)C(C)C
",0.7566,0.615232932091,3.9237415151670616
"COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1
",0.1745,0.789916912421,1.9575490822813342
"Cn1cc[nH+]c1C[C@H](O)Cc1ccc(Br)cc1
",1.7478,0.923940292975,3.87315426814453
"O=[N+]([O-])c1ccccc1-c1n[nH]c(-c2ccco2)n1
",2.6399,0.571395240968,2.375792160307734
"Cc1nc(COc2cccc(C(=O)N3CCCS3(=O)=O)c2)cs1
",2.20622,0.845436876242,2.7172458084767914
"Cc1cc(NC(=O)C(=O)Nc2cnn(-c3ccccc3)c2C)n(C)n1
",1.79984,0.717191341329,2.3730259614513667
"C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1
",2.4407,0.535073501699,3.500598944149089
"CCOc1ccc(CNC(=O)c2cc3c(Cl)ccc4c3n2C[C@H](CC)O4)cc1
",4.7944,0.620266666044,2.9298423463512524
"Cc1cccc(N2CN([C@@H](C)c3ccccc3)CNC2=S)c1C
",3.97614,0.830356908846,2.9725145598695235
"O=C1OC(c2cc(Cl)ccc2Cl)=N/C1=C\c1cccs1
",4.3994,0.580710297387,2.419465592962288
"Fc1ccc([C@@H](Cl)Cc2nc3ccccc3o2)c(F)c1F
",4.7677,0.491612380392,2.9157370433723884
"Cc1[nH]nc2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc12
",4.41862,0.575684987024,3.136371265528479
"CC(C)C(=O)N1CCc2c(c(C(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)nn2C)C1
",2.652,0.701870776975,2.59171846475296
"O=C(c1ccn2nnnc2c1)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
",0.8440000000000001,0.675547967613,4.401615006066572
"C=C[C@@H](C)NC(=O)Nc1ccc2c(c1)COC2
",2.4128,0.78628267137,3.1041994604522234
"COc1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(=O)[C@H]32)cc1
",5.7146,0.521372692832,3.4560633724092997
"Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCC(C)C)c2ccccc2n1C
",4.19422,0.644384424077,2.8205062245366697
"C[C@H]1CCCN1C(=O)CC[NH+](C1CC1)[C@@H](C)C1CC1
",1.2332,0.776740105304,4.545693842759683
"C[NH+](C)CCCNC(=O)/C(=N/O)c1csc(N)n1
",-1.4456,0.232923026735,3.8220490209683664
"Cc1cc(NC(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c2ncccc2c1
",3.89632,0.826937848155,3.1753540360264862
"COC(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
",2.81662,0.364408691047,2.0015135631364664
"CC(C)(CNC(=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1)C(N)=O
",3.2401,0.7275364661879999,2.616458654922088
"Cn1nnnc1-c1cccc(NC(=O)c2ccccc2Br)c1
",2.8919,0.775204120819,2.0021673132307125
"Nc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1Br
",2.9712,0.8322312118590001,1.8881051565422704
"O=S(=O)(NCC(O)(c1cccs1)c1cccs1)c1ccc(C(F)(F)F)cc1
",4.0428,0.594266169963,2.7471167310687914
"CCCCCOc1ccc([C@@H]2C[C@@H]2C(C)=O)cc1
",3.9481,0.657704391343,2.621853000400135
"COc1cc(C)ccc1OCC(=O)N1CCc2ccc(Cl)cc2C1
",3.62072,0.8273472075220001,1.9646710392841344
"CNc1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccc(Cl)cc3)no2)cc1[N+](=O)[O-]
",3.7656,0.428893443161,2.4185606907519936
"C[C@@H]([NH2+]C[C@](C)(O)C[NH+](C)C)c1cc(Cl)ccc1Cl
",0.5133,0.71841404082,4.971780834674819
"CC1(C)C[C@](C[NH3+])(Nc2cccc(Cl)c2)C(C)(C)O1
",2.7101,0.8918918181059999,4.015695000869217
"C[C@@H](NC(=O)c1ccc(F)nc1)c1cccc([N-]S(C)(=O)=O)c1
",2.6765,0.8465862370810001,3.5029571296074784
"Cc1ccsc1CN(C)C(=O)Nc1cccc(CC[NH+]2CCCC2)c1
",2.94162,0.810961797129,3.445076236176643
"CC[C@@H]1CC[C@](O)(Cc2nc3ccccc3s2)C1
",3.78,0.884564797537,3.2127862757220966
"Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3F)n2)cc1
",5.9967,0.528236224296,2.4426722545948434
"[NH3+][C@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12
",2.7849,0.57120484083,3.0359807705378774
"COC(=O)c1cc(Br)ccc1N1CCOCC1
",2.0723,0.787313979111,1.9054098510713258
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc([C@@H]4CCCO4)o3)cc2)C1
",2.84,0.7638990330609999,3.4483940207307544
"CC[C@@H](C(=O)Nc1ccccc1C(N)=O)N(c1ccc(Cl)cc1)S(C)(=O)=O
",2.6222,0.7295450404780001,2.626150845191521
"Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
",5.06912,0.447157959929,2.0912191383886953
"CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)C(C)C)c1
",0.6463,0.721299537822,3.225044613049824
"CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)NCC(=O)[O-]
",-3.1254,0.549662049128,4.380618014002803
"CCOC(=O)[C@@H](C)N(CC)Cc1ccccn1
",1.8551,0.711588524416,2.6204976396666257
"CN[C@]1(C#N)CCC[C@@H](N2CCn3cnnc3C2)C1
",0.51808,0.855850552132,3.923741030479015
"CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O
",3.4015,0.5966474834650001,3.142866400533148
"CCOc1ccc([C@@H](NC(=O)[C@@H]2CCO[C@@H]2C)c2ccccc2)cc1
",3.7159,0.847916457184,3.09103237801536
"CCCNC(=O)C1CC[NH+](CC(=O)Nc2c(Cl)cccc2Cl)CC1
",1.753,0.716997453048,3.298817648995758
"Cc1ccc2nsnc2c1NC(=O)CN1CCOCC1
",1.27042,0.933228617,2.3132245487070886
"Cc1nc2ncnn2c(N2CCC[NH+](CC(=O)N(C)C)CC2)c1C
",-1.07566,0.814887084958,4.299163199823268
"Cc1cc(Br)ccc1COC(=O)CCc1nc(C2CC2)no1
",3.69392,0.7106074132279999,2.3331620668641784
"CN(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)CS2)cc1
",3.6722,0.790733196973,3.026093168621516
"CS[C@H]1CCC[C@@H](NC(=O)C2(c3ccccc3)CCOCC2)C1
",3.5252,0.894769150071,3.2795969867418178
"Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
",3.3364199999999995,0.776531168351,2.0789375975717683
"COc1ccc(/C=C/C(=O)N[C@H]2CC[C@@H](SC)C2)c(OC)c1
",3.1173,0.807330379271,3.158174374887928
"OC1C[C@@H]2CC[C@H](C1)[NH+]2C[C@@H](CS)c1ccccc1
",1.2706,0.718520802085,5.706695628912313
"CCn1nc(C)c(Br)c1CN1C[C@@H](C)C[C@H]([NH3+])C1
",1.42622,0.926340683748,3.997868089512704
"CC(C)(C)[C@@H](O)CN1CCN([C@H]2CCOC2=O)CC1
",0.3265,0.766050047879,3.3033978997635765
"COCCNc1ncccc1-c1nc(-c2ccc(OC)cc2)no1
",2.8655,0.663367502641,2.1526633534405684
"CCNC(=O)c1ccc(C)c(NC(=O)[C@H]2COc3cc(OC)ccc3C2)c1
",2.94312,0.8429473658069999,2.5624276157533306
"C[C@@H]1C[NH+]=C(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)S1
",0.468,0.846161314024,3.3908190676694163
"COc1ccc(C[NH+]2C[C@H]3CC[C@@H]2CN(C)C3)c(OC)c1OC
",0.8213,0.8849427480609999,5.125826468684746
"O=C(NCc1ccccc1OC(F)(F)F)c1ncc(Cl)c(Cl)c1Cl
",4.8704,0.7632349463160001,2.3347513838716747
"Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
",4.47624,0.386721041115,3.9531183345442287
"COC(=O)c1c(C)[nH]c(C(=O)N[C@H](C)c2cc(C)ccc2OC)c1C
",3.22616,0.8035338761740001,2.594667510310698
"O=C([O-])COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
",1.3599,0.705839055383,2.657873181771354
"O=C(CSc1nn2cnnc2s1)N1c2ccccc2Sc2ccccc21
",4.1074,0.466709988379,2.7393223965565667
"CC[C@@H](C)[C@@](C)(O)CNC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.336,0.6957328141670001,3.9600585770544745
"CC[C@H](C)S(=O)(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.8744,0.8298842467649999,3.2384493385227344
"C[C@H]([NH2+]Cc1cccc2c1OCCCO2)c1ccc(F)cc1
",2.8116,0.936196729284,3.4425374857984234
"CC(C)(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccncc1
",4.057180000000002,0.612697331377,2.653686006201124
"C=CCCC[C@@H](C)[NH+]1CCC(NC(=O)c2ccoc2C)CC1
",2.10992,0.600922739885,4.174409306518027
"CC1=N[C@@H](n2ccc3nc4ccn(CCc5ccccc5)c(=O)c4cc3c2=O)N=N1
",3.2944,0.485217306345,3.4725160956999885
"C[NH2+][C@@H](Cc1ncccc1C)c1ccc(Br)c(F)c1
",2.76862,0.915471301782,3.5994817677094786
"Cn1ncc2c1CCC[C@@H]2[NH2+]Cc1ccncc1
",0.9561,0.885141115774,3.9990154490157717
"COc1cc(CC(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc(OC)c1OC
",5.1703,0.417896572425,2.1321868496698126
"CC[C@@H](C)c1ccccc1O[C@H]1CC[C@@](CO)([NH2+]C)C1
",2.0557,0.84022305374,4.242412596570814
"C[C@H]1C[C@@H](C)C[NH+](CCC(=O)Nc2ccc(N3CCCC3=O)cc2)C1
",1.7028,0.861021655844,4.115819241503984
"COC(=O)C1=C(C)C(C(=O)NCC(=O)N(C)C)=N[C@@H]1C
",-0.4766,0.7326517519140001,3.3384123574350566
"CN(C)C(=O)[C@]12CC[C@](C)(/C(=N/OC(=O)c3ccc(Cl)cc3)C1)C2(C)C
",4.1574,0.564815168662,4.227491425610419
"CC(C)Cn1cnnc1[C@H]1CCC[NH+]1Cc1cc2cc(F)ccc2o1
",2.7394,0.770877279715,4.467461435019251
"Cc1ccc(-c2nc(CC(=O)NCCS(N)(=O)=O)cs2)o1
",0.65872,0.8220101840430001,2.4788903047823005
"O=C(Nc1ccc(C(=O)[O-])cn1)N[C@@H]1CCOC1
",-0.6445,0.773659056452,3.1793329765492815
"CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3oc2=O)c1
",2.9124,0.508286789064,2.3952998424230163
"C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CCC21OCCO1
",3.4404,0.6612389723569999,4.747785182491771
"c1ccc(C[NH+]2CCN(CCOc3ccc4ccccc4c3)CC2)cc1
",2.6193,0.735949314774,2.9128442823630682
"COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)N2CCC(Cc3ccccc3)CC2)cc1
",5.3052,0.492033419142,2.8310700748851563
"CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl
",2.6557,0.6572169454010001,2.40422948946366
"CCN(C(=O)[C@H](C)Sc1ccc(NC(C)=O)cc1)[C@H]1CCS(=O)(=O)C1
",2.1612,0.762648456557,3.0744483128473057
"CC(C)[C@@H]1C[NH2+]CC[C@@H]1[C@@H]1CCCOC1
",1.2685,0.7411962507,4.8556609064386995
"CCNc1cc(C)nc(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
",2.97172,0.878488541666,2.2964547792423744
"COCCC(=O)NCc1cccc(-c2nc(C)n[nH]2)c1
",1.43282,0.843371876936,2.391948184055405
"NC(=O)[C@@H]1COCCN1Cc1csc(-c2ccc(Cl)cc2)n1
",2.1496,0.931050898199,2.7913824720621587
"CC(C)Sc1cnn(Cc2ccc(Cl)cc2)c1N
",3.6675,0.8464603957619999,2.397955425991915
"COC(=O)[C@@H]1CCCN1Cc1ccccc1OCC(F)(F)F
",2.7651,0.7785350345100001,2.599282670224653
"O=C(Nc1cccc2c1C(=O)NC2)c1ncn(-c2ccccc2)n1
",1.763,0.775400039011,2.4874178589350735
"C[C@H](Nc1cc(C(N)=O)ccn1)C(=O)N1CCCC[C@H]1C
",1.3819,0.8858952444660001,3.013849177364964
"Cc1[nH]ncc1C(=O)N(C)[C@@H](C)c1ccc(-c2ccccc2)cc1
",4.2183199999999985,0.751350682881,2.5124704902939925
"O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2cccs2)n1
",4.012,0.42473499547,2.6218168292445725
"COc1ccc(CCn2c(C)nc3ccccc3c2=O)cc1OC
",2.96482,0.716951755518,1.8617309940352682
"C[C@H](CNC(=O)N1CCO[C@H](c2ccccc2)C1)c1ccsc1
",3.6347,0.905622656669,3.070726722677522
"O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc2ncsc2c1
",1.7894,0.879491808875,4.0449801593532015
"CN[C@@H](c1ccc(C)nc1)c1cccc(C(F)(F)F)c1F
",3.85672,0.842786493182,2.8722171366956584
"C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@H]1CCCC1(C)C
",1.79308,0.833137456373,3.820933571310048
"CC[NH+](CC)C[C@H]1CCN(Cc2nnc(-c3ccccc3)o2)C1
",1.4832,0.848921810402,3.5562759093352128
"CC(=O)Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12
",4.3094,0.562268914369,3.8520362183335535
"COc1ccc([C@@H](CNC(=O)C[C@H]2CCS(=O)(=O)C2)[NH+](C)C)cc1
",-0.1782,0.7345760338289999,3.8577181776578016
"O=C1[C@H]2[C@@H](SCC(=O)N2c2ccccc2)C(=O)N1c1ccccc1
",2.077,0.790269319815,2.9877110630332946
"CC(C)(C)NC(=O)c1cccc(NC(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)c1
",1.5461,0.667119510652,4.236213291997847
"O=C(Nc1ccc(Cl)cc1)[C@@H]1CC([O-])=Nc2nc3ccccc3n21
",2.6635,0.775837554691,3.0988736675515174
"O=C(N/N=C1\CCCc2ccccc21)C(=O)N/N=C1\CCCc2ccccc21
",2.7,0.623009833226,2.5568713345313303
"C[C@@H](OCC[C@H]1CCCC[NH2+]1)c1cccs1
",2.3317,0.8406689650120001,4.634761865680303
"O=C(CN1CCN(c2ccccc2)CC1)NC(=O)Nc1ccccc1F
",2.296,0.883840382163,1.8272756433098143
"COCCOc1ccccc1NCc1ccc(F)cc1C
",3.77142,0.7637076248549999,1.8641905435090909
"CC(C)OC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(C)C(=O)N=C3[O-])o2)ccc1Cl
",2.8994,0.555534539985,3.0352438893888003
"C[C@@H]1CC[C@H](O)[C@H](C[NH+]2CCC(C)(C)C2)C1
",1.0983,0.7334782525210001,5.216787362470932
"N#CC1([C@H](O)c2ccccn2)CCOCC1
",1.43538,0.823470449666,3.5715431850636774
"O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
",4.1314,0.587935948527,3.3789723849210787
"CNc1nc(CNc2ccc(Br)cn2)cs1
",2.9544,0.902532989101,2.4180207161510068
"Cc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1
",3.59672,0.638560696442,1.7655747020100137
"CN(c1cccc(C#N)c1)S(=O)(=O)Cc1ccccc1F
",2.66358,0.868828254688,2.222512055445433
"O=C(NCCC(F)(F)F)c1n[nH]c2ccccc12
",2.2451,0.8875998620640001,2.1815594259919155
"C[C@H]1CCCCN1C(=O)Nc1noc2c1COc1ccccc1-2
",3.6403,0.849649555545,3.060839858818566
"C[C@H]1CCCCN1C(=O)c1nn(C)c(=O)c2ccccc12
",1.9481,0.8089584675329999,2.517336261103809
"C[C@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)C[C@@H](C)O1
",2.8277,0.7852434245450001,3.3559644713091075
"Nc1c(Cl)ncnc1Nc1cc(Cl)cc(Cl)c1
",3.7626,0.801941630175,2.2892561072088053
"CCSc1ccc(Cl)cc1C(=O)NCc1ccc(C(N)=O)o1
",3.0739,0.782994483595,2.3127619448286225
"COc1cccc(Cn2ccc3ccc(NC(=O)NC[C@@H](O)CO)cc32)c1
",2.1729,0.514914449698,2.6541333284616755
"Cc1ccc(NC(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1C(F)(F)F
",2.38262,0.871064826389,2.6486117731593506
"Cc1nn(CC(=O)[C@@H](C#N)c2nc3ccccc3o2)c(C)c1Cl
",3.17102,0.7235235057930001,3.1258632765855
"OC[C@@H]1O[C@H](Sc2nc3ccccc3n2CCOc2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O
",2.1605,0.31775510266,3.675589103158297
"Cc1ccc(NC(=O)c2noc3c2CCCCC3)c(Cl)c1
",4.15762,0.814855498605,2.2332828512014
"C[C@H](NC(=O)CCCc1cc(F)ccc1F)[C@@H]1COc2ccccc21
",3.9684,0.8305745417,3.089882615950996
"Cc1cc(F)ccc1Nc1nc2ccc(N)cc2o1
",3.60112,0.6710057579950001,2.2160848409604146
"CCCCN1C(=O)CC[C@@H](C(=O)OC)[C@H]1c1ccccc1OC
",2.948,0.749551474525,2.8934499718164433
"CC/[NH+]=C(/NC[C@H]1CCC[C@H]1O)NC(C)(C)C
",-0.4184,0.4167484871360001,4.315362232188182
"C[C@H](NC(=O)c1n[nH]c2ccccc12)c1ccncc1
",2.4489,0.76428106175,2.4947581236052265
"COc1ccc(OC)c(/C=C2/SC(N3CCN(C)CC3)=NC2=O)c1
",1.9215,0.7835497815100001,2.3084119895103807
"CCc1onc(C)c1NC(=O)/C=C/c1cc(OC)c(OC)cc1OC
",3.22312,0.7632047660340001,2.5242077579157733
"COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CCc1nc(-c2cccs2)no1
",5.1862,0.353098843315,2.3544278635088656
"O=C(Cc1cn2ccsc2n1)N[C@@H](Cc1ccsc1)c1nccs1
",3.5565,0.547888635369,3.2804869041618145
"N#Cc1ccc(NCC(=O)N2CC[NH+](C3CC3)CC2)cc1
",-0.14032,0.8349192250190001,3.4905505435090927
"O=C(NC1CCCC1)[C@H]1CCCN(C(=O)c2cc(-c3ccccn3)[nH]n2)C1
",2.3827,0.868436086494,2.8501308828060647
"Cc1cccc(NC(=O)NC[C@@H](C)[NH+]2CCC[C@H](C)C2)c1C
",2.1282400000000004,0.786777377656,4.209763546944767
"C[C@]1(CO)CCC[C@H]1NC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
",1.7377,0.7270524705220001,3.4726399389946856
"O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(=O)nc3cccnn23)c1
",2.2718,0.536683553429,2.1887801335339483
"CCN1CCO[C@@H](COC(=O)c2cc(N)ccc2F)C1
",1.2854,0.673234881427,2.7121707893877183
"CCc1c(-c2ccncc2)n[nH]c1NC(=O)CN1CCCc2sccc2C1=O
",3.1227,0.6852795926080001,2.8851425873977057
"CCN(C(=O)c1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1
",2.6426,0.8497257888609999,2.6795521996441276
"O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F
",2.8778,0.375856896783,2.615039007463965
"CC(=O)N1c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2C[C@H]1C
",2.6507,0.8208628833580001,3.2642948038169006
"CC(C)(C)NC(=O)C[NH+]1CCC(O)(C(F)(F)F)CC1
",-0.1268,0.682032081918,4.199480026727029
"O=C(NNc1ccccn1)N[C@H]1CCN(CCCc2ccccc2)C1=O
",1.9414,0.6679637387030001,2.7789609004639906
"Cc1cc(S(=O)(=O)NCC(=O)N(C)CCc2ccccn2)sc1C
",1.73934,0.814510413232,2.5369922445494595
"C[NH2+][C@H](C1CCCCC1)C(OC)OC
",0.7474,0.678909226961,4.043001408090786
"Cc1cc(C)nc(Nc2nc(C(=O)Nc3ccc(N(C)C)cc3)cs2)n1
",3.61184,0.697530569268,2.26462948946366
"N#Cc1cccc(OC[C@H](O)C[NH2+]C2COC2)c1
",-0.73982,0.726987326859,3.8225601258705497
"CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1
",3.7612,0.637731619661,3.017785492401168
"Cc1ccc([C@@H](C)NS(=O)(=O)c2c[nH]c(C(C)C)n2)cc1
",2.88102,0.884578335737,3.1234058006632686
"CN(CC[NH+](C)C)C(=O)C(C)(C)c1cccc(Cl)c1
",1.2205,0.8739652026870001,3.3902354050629784
"Cc1ccc2oc(SCC(=O)N3CCc4ccccc4C3)nc2n1
",3.2082200000000003,0.6755250230519999,2.4320589578361727
"O=C(N/N=C(/N=C/c1ccco1)c1ccccc1)c1ccccc1
",3.4903,0.444429907514,2.3992936923973858
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
",2.20772,0.809319606896,1.878809654145714
"CCO[C@@H]1C[C@H](N(C)S(=O)(=O)c2cnc(C)s2)C12CCC2
",2.41972,0.83177348782,4.386061141206284
"OCc1nc([C@H]2CSCCS2)n[nH]1
",0.8181,0.779980082192,4.124505169106323
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)NC[C@H](c1cccs1)[NH+](C)C
",2.4754,0.824432325773,3.8579992965389214
"CNc1ccc([N+](=O)[O-])c(-c2ccccc2C(F)(F)F)n1
",3.7173,0.6727195128200001,2.412225806666987
"Cc1nnc(SCc2cc(Cl)nc(Cl)c2)n1N
",2.29442,0.5342728634189999,2.6387890040991486
"Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1
",3.60492,0.7318784037989999,2.434104691345368
"Cc1cc(=O)c(C(=O)N(Cc2cccs2)C2CC2)nn1-c1cccc(C(F)(F)F)c1
",4.4260199999999985,0.572752927522,2.5410662477520933
"C[C@H](OC(=O)[C@@H]1COc2ccccc21)c1ccc(F)cc1F
",3.7452,0.786822991819,3.078688518808523
"Nc1ccc(Oc2ccc3nccnc3n2)c(F)c1
",2.5384,0.711774409231,2.3584618106573845
"CC(C)CCNC(=O)[C@H](C)[NH2+][C@H]1CCC[C@@H](C)C1
",1.6793,0.7511358908490001,4.286995508176001
"CC[NH2+]C/C(=C\c1ccc(C2CC2)cc1)CC
",2.9407,0.7665434862360001,3.2497098510713265
"CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[NH+]1Cc1noc(C2CCOCC2)n1
",2.3005,0.8047231882979999,4.5363207828058885
"O=C(Cc1cc2ccccc2[nH]c1=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",3.0909,0.743497602744,3.671847167335142
"COC(=O)Nc1ccc(NC(=O)N[C@H](C)c2cc(C)oc2C)cc1
",3.95744,0.763338825758,2.5382107000842016
"C[C@@H](CS(C)(=O)=O)[NH2+][C@H](C)c1ccc(-n2cncn2)cc1Cl
",0.9782,0.8594147471879999,4.071562786798596
"C[NH2+][C@@H](c1cccc(Cl)c1Cl)[C@@H]1CSCCS1
",3.0763,0.912648409019,4.5046565883754734
"CCOC(=O)[C@](C)(NCC(=O)N1CCCc2ccccc21)C(C)C
",2.5332,0.812103594673,2.9766072035807056
"CCc1ncsc1C(=O)N(C[C@H]1CCCCO1)C(C)C
",3.1252,0.82709003882,3.176568316860246
"CCC[C@H](C)C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",0.4095,0.7122483464839999,4.0547194523518835
"CCOc1ccccc1[C@H](C)[NH2+]Cc1cccc(-c2n[nH]c(C)n2)c1
",3.00342,0.689037553592,3.4306062301729243
"COC(=O)c1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1
",3.2936,0.67607148985,1.8918417128567064
"CC(C)(C)C(=O)Nc1c[nH]c(=O)[nH]c1=O
",0.0478,0.629042508829,2.496644361407468
"COCC(=O)Nc1cccc(CNC(=O)N[C@H](C)c2ccccc2)c1
",2.8319,0.719395775168,2.245854632123088
"CC(C)CN(CC(F)(F)F)C(=O)c1cc(C#N)cs1
",3.2802800000000003,0.839403539041,2.796714481986056
"CCC[C@H]1C(=O)NC(=O)C[C@@]12C[C@H](C)CC[C@@H]2C(C)C
",3.5278,0.7846693354090001,4.609095282570924
"CCOC(=O)c1ccc(C)cc1OC(=S)N(C)C
",2.39702,0.621097059962,2.2346221567611457
"O=C(NCCN1CCS(=O)(=O)CC1)[C@H]1C[C@@H]1c1ccccc1F
",0.7758,0.8742848160529999,3.1148600901596386
"CN(CC1CCCCC1)C(=O)CSc1nnnn1C1CC1
",2.1388,0.756075100671,2.4067428512014004
"COc1ccc(C)cc1Nc1ncnc(NCc2cccnc2)c1N
",3.12652,0.627504201237,2.2044858515612593
"O=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)NCc1ccco1
",2.1879,0.740872639895,4.001139085746903
"C[C@H]1C[C@H]1NC(=O)C[C@@H]1CSCC[NH2+]1
",-0.4201,0.69684590747,5.086329331081151
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c(C)c1
",4.30724,0.587185431234,2.388456450320609
"CCN(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O
",4.57144,0.574952385189,3.1677872729986767
"CCCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc(O)cc2)CC1
",0.7845,0.6900566696349999,3.7690776996624233
"CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
",4.3231,0.663898901675,2.9072387493565715
"CCOc1cccc(/C(N)=N/C(=O)Cc2ccc(OCC#N)cc2)c1
",2.46228,0.617678071485,2.321083522200478
"CN(Cc1cnc2ccc(C#N)cn12)[C@@H](CCO)c1ccccc1
",2.76148,0.754105137761,3.1402656407956657
"C[C@@H]1CN(c2ccc(CNC(=O)Nc3ncnn3C)c[nH+]2)C[C@@H](C)O1
",0.5645,0.859263998304,4.326823894390866
"COc1ccc2c(c1)CN(C(=O)NC1CCC([NH+]3CCCCC3)CC1)CC2
",2.1429,0.8570412874429999,3.428416906336561
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",3.2310000000000003,0.773354638907,2.80586780198815
"CCCC(=O)NC[C@@H]1CCC[NH+](Cn2nc(N(C)C)sc2=S)C1
",0.90879,0.7223448128389999,4.639311510277981
"CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc21
",2.2526,0.84063334565,2.1622578295832358
"CCC(CC)c1cc(CNC(=O)N2CCN(C)C[C@H]2c2ccccc2)on1
",3.7765,0.815592334048,3.0709457160740623
"COc1ccc(OCC(=O)N/N=C\[C@H]2CC=CCC2)cc1
",2.5323,0.496102721405,2.775411256294781
"O=C(/C=C/c1ccccc1[N+](=O)[O-])OCc1cccc([N+](=O)[O-])c1
",3.2596,0.342247644439,2.138290898134679
"COc1ccc(F)c(-n2nnnc2-c2ccccc2N)c1
",2.0592,0.748440230045,2.1569974665860165
"CCCNC(=O)c1cccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1
",0.6218,0.733339638078,3.5776814622010584
"COc1ccc(C(C)=O)cc1CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.37,0.8420844725509999,3.5194809038706936
"Cc1ccncc1N1CC[NH+]2CCC[C@@H]2C1
",0.25732,0.747032309701,4.781763829673757
"CC[NH2+]Cc1nnc([C@@H]2CCO[C@@H]2C)s1
",0.5138,0.8331988636450001,4.90609421210091
"CCN(CC)C(=O)c1cc(Cl)c[nH]1
",2.1501,0.80048892597,2.366378651107727
"CC1CC[NH+](C[C@H]2CCCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3)C2)CC1
",0.9068,0.746084716555,3.985031716241398
"CC[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCC4(CC3)OCCO4)c2C#N)C1
",1.49498,0.824832451178,4.702296600718159
"CCc1nn(C)c(OC)c1CNC(=O)N[C@@H]1CCCC[C@@H]1CC
",2.7591,0.841327757264,3.3642083852779825
"O=C(CSc1cccc[n+]1[O-])Nc1ccc(OCc2ccccc2)cc1
",3.6298,0.383721806312,2.072982323471757
"c1ccc(-c2cnc(C[NH2+]C[C@@H]3CCCS3)s2)cc1
",2.7691,0.91247262079,3.921838654119989
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]1Cc1noc(-c2ccccc2)n1
",1.8086,0.856790629462,4.094038960655542
"Cc1ccnc(NNC(=O)c2ccc(CC#N)cc2)c1
",2.213,0.833919035866,2.1855700464035834
"Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Br
",4.05822,0.815147939867,1.9116258875303755
"C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(C#N)cc1
",2.83188,0.693571304699,2.8417203651754828
"C[NH2+][C@H](Cc1ccc([N+](=O)[O-])cc1)c1cc(C)c(Br)s1
",3.2042200000000003,0.65075562985,3.7854462788982097
"O=C(CN1CCOCC1)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1
",0.2683,0.777511440333,2.7018596072461833
"CC(C)c1cccc(NC(=O)c2ccc3c([O-])n(C)c(=S)nc3c2)c1
",3.75209,0.707690291109,2.6161823398555715
"CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
",1.758,0.648503193596,3.5217002199554006
"CCc1cccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)c1
",2.9708,0.481675824732,2.5890793395344573
"O=C1c2ccccc2CC[C@H]1[C@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21
",4.3985,0.602406478773,3.1077595666566067
"O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",3.1742,0.623736892615,4.869965097509591
"Cc1ccc(Cl)cc1N1CCN(C(=O)CCCNS(=O)(=O)c2cccs2)CC1
",3.11722,0.661317984366,2.2446441561524395
"CC(C)CCO[C@@H]1CCN(C(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)C1
",3.1219,0.795575367634,2.8461080905376464
"N#C/C(=C\C1=NC=CC1)c1nnc2n1CCCCC2
",2.26988,0.760740048847,3.440115976491549
"COc1ccc2nccc(NC(=O)c3cncc(Br)c3)c2c1
",3.6532,0.755728177796,2.0481673132307137
"CC[NH+]1CCN(c2ccc(NC(=O)c3oc4c(c3C)C(=O)CCC4)cc2)CC1
",2.08412,0.8533776244429999,3.3445969677395877
"Cc1ccc(-c2nnc(SCC(=O)NCCc3ccc(Cl)cc3)n2N)cc1
",3.07172,0.4634509577530001,2.039806281518341
"N#CCC[NH2+]C[C@H]1COc2ccccc2O1
",0.30348,0.7582660595180001,3.9035821518323384
"CC[C@@H](CNC(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1
",2.6493,0.745783241241,2.419833004645314
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)nc1
",3.1207,0.902967818776,2.0529775414117117
"COc1ccc(C(=O)Oc2ccccc2/C=N/NC2=NC(=O)CS2)cc1
",2.4673,0.376651616569,2.3779759510021226
"CCc1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
",2.281,0.750437702958,2.0411259924063287
"COCC(=O)N/N=C/c1cccc(OC)c1
",0.7917,0.601288115511,1.8747146291944856
"CS(=O)(=O)[C@@H]1CCC[C@H](C(=O)C2CCCC2)C1
",2.3491,0.7812815723209999,3.2736940474589438
"C=CCOc1ccccc1-c1cc(C(=O)[O-])nc(N)n1
",0.6541,0.814953254168,2.7373688173694597
"Cc1cnc(NC(=O)N2CCC([C@@H](O)C(F)(F)F)CC2)s1
",2.61862,0.876463520139,3.126726448436549
"COc1ccc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)cc1C
",3.08662,0.8053364902050001,2.616066571218917
"Cc1c2cc(Br)ccc2n2cn[nH]c(=O)c12
",2.2467200000000003,0.686891733654,2.6676038599637155
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccco1)OC2=O
",2.0177,0.862400076341,4.092646822447287
"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]C[C@]1(O)CCC[C@@H](C)C1
",-0.0046,0.655272422785,5.831274346022783
"Cc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccco4)C3)n2)o1
",3.25082,0.721947649463,2.8901925782060798
"O=C(NCc1ccc(Br)s1)N[C@@H](CO)c1ccco1
",2.6364,0.7773304479719999,2.9655673990592617
"Cc1occc1COC(=O)CCc1ccsc1
",3.32552,0.7502893789830001,2.415681652484197
"Cc1nn(C)c(Cl)c1CN1CCN2C(=O)NC[C@H]2C1
",0.59132,0.880711810456,3.1846875732247177
"Cc1ccc(C)c([C@H](O)CNC2(c3nccs3)CCCC2)c1
",3.85244,0.852488111208,3.143789065468753
"CCO[C@H]1C[C@@H]([NH2+]C2CCN(C(=O)c3ccoc3)CC2)C1(C)C
",1.6512,0.904478256568,4.308805415603425
"CC(C)c1c(C(=O)N(C)C2CCOCC2)cnn1-c1cccc(Cl)c1
",3.9001,0.802008899614,2.4760749724403794
"C[C@@H]1CCc2nc(C[NH+]3CCC(N4CCCNC4=O)CC3)sc2C1
",1.2305,0.8726663045190001,4.3464796111731125
"Cc1nc(CSCC(=O)N2CCC[C@@H]2c2cccs2)sc1C
",4.41834,0.764350356392,3.0214615929412805
"Ic1ccc(-c2cn3ccsc3n2)cc1
",3.6674,0.607131770981,2.3552432586640566
"CC(C)Cn1ccc2cc(NC(=O)C(=O)NC[C@@H](C)C#N)ccc21
",2.51168,0.826603465555,2.898047063720566
"Cc1onc(C(=O)Nc2cnn(C)c2C(N)=O)c1COc1cccc(C(F)(F)F)c1
",2.66552,0.625575991464,2.5893610871471964
"Cc1nc(C(F)(F)F)nc(C2=CN=NC2)c1C
",2.91894,0.7531746069499999,3.5757043744826973
"CC(C)OCC[NH+]1CCN(Cc2ccc(Cl)c3cccnc23)CC1
",2.0137,0.8700874695290001,3.4831953457960383
"CCN(CCOC)C(=O)c1cccn1CC(=O)[O-]
",-0.6535,0.674459555266,2.91552719993226
"COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC2)cc1
",2.2278,0.8594007957240001,3.0092222414182617
"COc1cccc(N2CCN(C(=O)CCCn3sc4ccccc4c3=O)CC2)c1
",3.2006,0.615791508136,2.351737998444303
"COc1cc(F)cc(CNC(=O)N(C)C[C@H]2CCN(C(C)=O)C2)c1
",1.8441,0.897730400483,2.7178225881960887
"CC(=O)c1cccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
",2.5331,0.645806633104,3.429246944403048
"Cc1ccc(-c2nc(C(=O)NNC(=S)NC3CCCCC3)cs2)cc1
",3.5601199999999995,0.552593411271,2.2198108515612582
"C/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N(C)Cc1ncnn1C
",-3.1724,0.418522722015,5.332146322534231
"CC[C@@H](C)CN(C)C(=O)CC1(C(=O)[O-])CCCCCC1
",1.9715,0.703568373958,3.3829342509261817
"CCN(CCC#N)c1ccc2nnc(-c3ccccc3F)n2n1
",2.67038,0.721504874628,2.5796635491976097
"CC(C)NC(=O)[C@H](C)OC(=O)c1cccc(NC(=O)c2cccs2)c1
",3.0703,0.766318372998,2.418408487698008
"CCn1c(SCc2ncn(-c3ccccc3)n2)nc2ccccc2c1=O
",3.2894,0.395181684232,2.3102124854150765
"COc1cccc(CNCc2nnc3n2CCCCC3)c1OC(F)F
",2.9043,0.823281694978,2.4840204669458728
"Cc1ccc(S(=O)(=O)NCc2cnn(C)c2N)c(Br)c1
",1.55172,0.874848364881,2.5306363082119514
"[NH3+]CC1([C@H](O)c2ccccc2)CCOCC1
",0.7587,0.8062367619769999,3.5180609108161853
"CC(C)[C@@H]([NH3+])CC[C@H]1CCOC2(CCOCC2)C1
",2.0089,0.840298956559,4.693281863174697
"CC(C)(C)OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
",1.7821,0.6766632492569999,3.414689857606243
"CCOC(=O)CC[C@@H]1CCC[NH+](Cc2n[nH]c(=O)[nH]2)C1
",-0.7638,0.625368777178,4.690402714881821
"CCOc1ccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1
",4.6851,0.6784323050390001,2.0162864881538103
"Cc1nc[nH]c1-c1nccn1C[C@H]1CCc2ccccc2O1
",2.97542,0.799736670395,3.337652936981855
"NC(=O)[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(Cl)c(Br)c1
",2.878,0.7680666505500001,2.9862543159123667
"CCc1nn(C)cc1C(=O)N(C)Cc1nc(-c2cccnc2)no1
",1.6997,0.714306177578,2.6221943424515555
"CN(C)S(=O)(=O)c1cccc(C2=N/C(=C\c3cccc(Cl)c3)C(=O)O2)c1
",2.9348,0.588437704634,2.3291294894636607
"O=C1O[C@H](C(=O)NCCc2cccc([N+](=O)[O-])c2)Cc2ccccc21
",2.0352,0.512470305223,2.6176745671176693
"C#Cc1cccc(N(C(=O)CCc2cccs2)C(C)C)c1
",4.1036,0.732166442895,2.462644663456942
"Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)c2)cc1[N+](=O)[O-]
",3.25442,0.159198418419,4.2199586252045655
"C[C@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)csc2C1
",3.0811,0.771842633657,2.913340876391336
"CC[C@@H]1c2ccccc2CCN1C(=O)CN(C)S(=O)(=O)c1ccccc1
",2.8431,0.8051269235899999,2.594152581457834
"CC(=O)N1Cc2cc(C)ccc2OC2(CCN(C(=O)c3cc[nH]n3)CC2)C1
",2.13402,0.839491599962,3.3952945672229133
"Cc1nc(C[NH+]2CCC(CNC(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)CC2)oc1C
",-0.54886,0.557609658877,5.180577456227191
"O=C(N[C@H]1CCN(c2ccccc2)C1)c1cnc(Cc2ccccc2)s1
",3.7426,0.729300134418,2.567953939004397
"COc1ccc2c(c1)[C@@H]([NH3+])[C@H](Sc1ccc(Br)cn1)CC2
",3.2428,0.8929588438200001,3.72962228081324
"CCOc1ccccc1-c1cccc(C(=O)N2CC[C@H](CO)C2)c1
",3.2067,0.904355443366,2.342867647484628
"Cc1oc(-c2cccs2)nc1CC(=O)N[C@@H](C)c1cc2c(cc1Br)OCCO2
",4.66512,0.569418909411,3.0490802309666365
"CCC(C)(C)NC(=O)c1ccc(NCC(=O)NC2CCCCC2)cc1Cl
",4.1192,0.641652919179,2.224748720232892
"CCOC(=O)c1cc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc2s1
",4.2385,0.394854350864,2.108378488409919
"CCn1c(SCC(N)=O)nnc1-c1ccc(Cl)cc1
",2.1958,0.860989695918,1.9731519914200175
"COC(=O)C[C@@H]1CN(C(=O)c2ccc(-c3cscn3)cc2)CCO1
",2.2142,0.7963407604520001,2.8149071123675693
"C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)COc2ccccc2F)cc1
",3.7948,0.7481064865189999,2.8311165733552883
"COc1ccc(OCc2ccccn2)c([C@H]2NC(=O)[C@@H]3CCCCN32)c1
",2.6521,0.892049820608,3.148744951464165
"O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1C[NH+]1CCCCC1)c1ccccc1
",3.0356,0.431697796196,3.330188085430009
"COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)c1
",1.89232,0.589945359169,1.9794935569030687
"CCC[C@@H]1C[C@H](N2CCCC2=O)c2c(cccc2[N+](=O)[O-])N1
",3.2426,0.6731733220110001,3.530745342629864
"COc1cccc(C(=O)N2CCC[C@H](c3nc(C)cs3)C2)c1
",3.47992,0.8512955038519999,2.5098374171171045
"Cc1ccc(Oc2ccc(NC(=O)N(C)Cc3ccccc3O)cn2)cc1C
",4.86024,0.63683156259,2.1900517510891486
"CCc1nn(C)c2c1nc(N)n2Cc1ccccc1
",1.9627,0.7821784729250001,2.536989969165542
"CC(=O)c1sc(NC(=O)CSc2ccccc2)nc1-c1ccccc1
",4.7435,0.481783337905,2.001726236176644
"C[C@@H](Nc1ccccc1S(C)(=O)=O)c1cc(F)ccc1O
",3.1079,0.898863796679,2.5175806994486947
"Fc1cccc(-c2nc(Cl)ncc2F)c1
",3.0752,0.690297822876,2.154271580342378
"CCCCn1nnnc1CSc1ccc(N)cc1OC
",2.3563,0.623943425149,2.4466866455938656
"CCCCC(=O)Cc1cc2cc([N+](=O)[O-])ccc2oc1=O
",3.003,0.458073998884,2.3610070156576324
"CCC[C@](O)(CCN1CCOCC1)c1ccc(OC)cc1
",2.4052,0.8382585850769999,2.6528051528899894
"Cc1ccc(-c2cc(C(=O)N(Cc3ccco3)Cc3cccs3)no2)cc1F
",5.28622,0.428835636068,2.4478109634660807
"CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)NC[C@@H]2CCCO2)c1=O
",3.506,0.66816494765,2.697301772092562
"O=S(=O)(CCO)NCCc1cccs1
",0.2023,0.7585855623100001,2.3586995206033805
"Cc1cc(-c2ccccc2)c(C#N)c(=O)n1C(=O)c1ccc(C#N)cc1
",3.25558,0.705206561172,2.3045121027407958
"O=C(NC1CCCCC1)c1nc(N2CCCCCC2)c2oc3ccccc3c2n1
",4.8189,0.6615852368490001,2.4467663526482384
"C/[NH+]=C(\NCc1ccnn1C)NC[C@H](C)c1cccs1
",0.0309,0.553461841524,3.966528178051688
"CC[NH+](CC)[C@H](C)CNC(=O)Cc1ccc[nH]1
",-0.0134,0.632368905845,4.262633809879391
"O=C([O-])[C@H](Cc1ccccc1)SCc1nccs1
",1.7375,0.813526522845,3.2144412779763614
"C=CC[C@H]([NH2+]CCCF)c1ccccc1F
",2.3659,0.543168561879,4.1019838539599975
"CCOc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1
",5.61939,0.594518265689,2.3365967306821367
"CCN(C[C@@H](C)C#N)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",2.41948,0.8915903391500001,3.29925271906919
"O=C(Nc1nnc(C2CC2)s1)c1ccccc1S(=O)(=O)N1CCCCC1
",2.8424,0.8386050978149999,2.229791443725615
"COC(=O)c1c(NC(=O)[C@H](C)n2c(N)nnc2SCC#N)sc2c1CCCC2
",2.40258,0.5370733193199999,3.21730292327433
"N#CCCn1cc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)c(-c2ccccc2)n1
",3.5458800000000004,0.487417782724,2.8233541388389867
"O=C(CN1CCCCCCC1=O)N1CCC(O)(C(F)(F)F)CC1
",1.6949,0.841489415436,2.604018893852956
"C[C@@H]1CCN(C(=O)N[C@@H]2CCCC2(C)C)C[C@@H]1O
",1.9774,0.755528570687,3.680596136119485
"NC(=O)[C@H]1CCN(C(=O)NCc2cc(F)cc(Br)c2)C1
",1.605,0.8818019436869999,2.6112194257513557
"CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@@]32C)[C@H]2CC[C@H](C(C)=O)[C@@]12C
",4.7076,0.59355679116,4.435080411725059
"CC[C@H](NS(=O)(=O)c1ccccc1)c1nccs1
",2.5727,0.914504973731,2.5454696281329934
"CSc1nccn1-c1ccc(C(=O)NCCc2ncnn2C)cc1
",1.6952,0.695493226814,2.4333358140234638
"NC(=O)[C@@H]1CCN(C(=O)c2ccc(-n3cccn3)c(F)c2)c2ccccc21
",2.6308,0.773146353507,2.895387274515622
"[NH3+]CCc1ccc(N2CCCCC2)cc1
",1.4613,0.803450427518,2.391221230692027
"Cc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1F
",5.06922,0.518682339474,2.078844350894405
"C=CCSc1nnc2n1CCCCC2
",2.2826,0.566064231452,2.585296720776567
"C=CCCO[C@@H](C)C(=O)Nc1ccc(Br)nc1C
",3.07222,0.492778095018,3.0378020133947894
"CSCC(=O)NNC(=O)C[C@H]1CCc2ccccc21
",1.6169,0.8299731874699999,2.7229366298284923
"Cc1ccc(S(=O)(=O)CCC[NH+]2CCC[C@@H](C)C2)cc1
",1.4736200000000002,0.902383307679,4.135906763464817
"Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
",2.65502,0.866395269198,4.493689031799789
"NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
",1.413,0.880124197824,1.9443781159872768
"O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCO2
",4.3503,0.459315108672,2.2060028788920363
"COc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)C)cc2)cc1
",3.8861,0.659569630256,2.0895499378619977
"N#Cc1cccc(S(=O)(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)[C@H]2CC=CS2)c1
",0.03668,0.724013835465,4.548691675129205
"CN[C@@H](CC(=O)OC)c1c[nH+]cn1C1CC1
",0.4607,0.7545489936740001,4.235628119694264
"Nc1ccc(N2CCC[C@@H](C(F)(F)F)C2)cc1
",3.0475,0.760447500024,2.5692433025144155
"Cc1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c2cnn(Cc3cccs3)c2n1
",3.28052,0.483214395894,3.3085407281163457
"COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccncc3)no2)cc1Cl
",4.3472,0.402136705183,2.6096477883943
"CCOc1cc(C=O)ccc1N1CCCC1
",2.498,0.727770567508,1.91912874290686
"Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(Cc2cccc(F)c2)C3=O)o1
",4.54542,0.622792985888,3.1974761404497003
"CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21
",3.02662,0.534669543381,2.4642301048482764
"Cc1nc2ccc(OCC(=O)[O-])cc2c(=O)n1-c1ccc2c(c1)OCO2
",0.55152,0.6878400266820001,2.602307244141416
"NC(=O)[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2)CCO1
",1.6795,0.928232578343,2.702124958449737
"Fc1ccc(COc2ccc(Br)cc2CNn2c(-c3ccncc3)n[nH]c2=S)cc1
",5.22699,0.337673215557,2.503608250244822
"C[C@@H](Sc1nc(CCC2CCCC2)n[nH]1)C(=O)Nc1ncccn1
",2.8368,0.7431832088570001,3.1508582924917943
"O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
",2.8629,0.625086502526,2.3320615255557247
"Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc(CCC(=O)[O-])c1=O
",0.0722,0.489122088235,2.848921580471245
"CCC(CC)NC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2
",2.563,0.8439515724779999,2.629349298913459
"CC(C)C(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1
",4.3405,0.7710543794779999,2.2086733706411508
"CSc1ncccc1C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O
",2.1479,0.6012983596329999,2.7997771336506356
"CC(=O)c1cccc(NC(=O)[C@H](C)N2CCN(c3nc(C)cs3)CC2)c1
",2.8033200000000003,0.8126364374869999,2.5614491041132617
"COc1ccc(/N=N\c2c(N)nn3c(SC)c(C#N)c(N)nc23)cc1
",2.91128,0.413180539913,3.1452773900227964
"COc1ccccc1-c1c(C)nn2c(N3CCN(c4cccc[nH+]4)CC3)cc(C)nc12
",3.16244,0.505259839518,3.215172934371628
"CN(C(=O)c1ccc(Cl)cc1Cl)c1cccc2ncccc12
",4.8182,0.644973423605,2.0173580966408515
"O=C(N/N=C\c1ccco1)c1ccc(NC(=O)C2CCCCC2)cc1
",3.5623,0.629554706497,2.0423878009817003
"CCNC(=O)C1(NC(=O)Cc2ccc(OC)c(F)c2)CCCCC1
",2.332,0.8387835226870001,2.2950210933126356
"CC(C)CC(=O)NNc1cccc(F)c1F
",2.454,0.776699820992,2.153947402003073
"Cc1nc(Cn2c(N)[nH+]c3cc(Br)cnc32)cs1
",2.00832,0.7873145303479999,3.6849339780281145
"Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCCCC2=O)sn1
",3.1438200000000003,0.924370640155,2.9690799068302565
"COc1ccccc1-n1cc(CN2C[C@H](C(=O)[O-])CC2=O)cn1
",-0.0207,0.7963455133640001,3.079311009573665
"CCOC(=O)c1cc(-c2cccc(OCC)c2)nc(N)n1
",2.3012,0.8503264857739999,2.0579333205625474
"Cc1ccccc1-n1ncc(C(=O)N2CC[S@](=O)C(C)(C)C2)c1C
",2.47224,0.839491095193,3.299679930853433
"CN(C[C@H]1CCC[NH+]1C)C(=O)N1CCCCC[C@@H]1C(=O)[O-]
",-1.2902,0.744133725855,4.9176176667801705
"CC1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1
",2.5279,0.600329589191,2.8114963218543068
"C[C@H]1CCCC[C@H]1NC(=O)CNc1cccc(F)c1F
",3.0716,0.880153070837,2.7832982469813
"c1nc(N2CC[NH+]3CCCC[C@@H]3C2)sc1C[NH2+]C1CC1
",-0.3737,0.823905439143,5.646696985107582
"C[NH+]1CCN(c2ccc(NC(=O)CCOc3ccccc3)cn2)CC1
",0.8239,0.829997302403,2.9425641971882346
"Cc1cccc(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)c1
",3.37326,0.795263393522,2.7077214087784935
"CC(C)c1nc([C@]2([NH3+])CCCS[C@H]2C)no1
",1.5457,0.8620045703939999,4.6732300028622715
"C=Cc1cccc(C[NH+]2CC[C@@](O)(C3CC3)[C@H](C)C2)c1
",1.8954,0.8648012347990001,4.796852157010375
"CC[C@H](NC(=O)Nc1cccc(OC)c1)c1c(-n2cccc2)sc2c1CC[NH+](C)C2
",3.391,0.555857418844,4.174457487394753
"Cc1cc([C@H](C)NC(=O)N2CCCN(c3ncccc3C#N)CC2)c(C)o1
",3.14602,0.888341434542,2.9353901663606194
"CC[C@@H](CNC(=O)NNc1cccnn1)c1ccccc1
",2.2965,0.712743614931,2.8399229839114266
"Cc1noc2ncc(NC(=O)C=C3CN(C(=O)OC(C)(C)C)C3)cc12
",2.64682,0.8382550645010001,2.8654600597060536
"CC[C@@H]1COCCN1C(=O)NCc1ncn(C)n1
",0.1355,0.852871419962,3.3296641982687394
"Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)c1
",4.05754,0.8322107509829999,2.3823491929346345
"Cc1cccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
",2.45044,0.78282852501,3.0828862020709504
"O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CC[NH+]2CCCC[C@H]12
",1.8165,0.7764690399040001,4.2644907334777065
"C[C@H](c1ccc(NC(=O)N2CCN(c3nccs3)CC2)cc1)N1CCOCC1
",2.8904,0.846786072931,2.752440821961008
"CC(C)N(C)C(=O)C1CC[NH+](CC2CCC(C)(C)CC2)CC1
",2.3645,0.847761522912,3.906002587955988
"COc1ccc(N2C[NH+](Cc3ccccn3)Cn3c2nc(C)c(C)c3=O)cc1
",1.41554,0.7515813914659999,3.7279208078897135
"O=C(NCc1nnc2n1CCC2)N1CCC[C@@H]1CCc1ccccc1
",2.5311,0.908884350112,2.7845046189463134
"CCOC[C@H]1CCN(C(=O)[C@H](C)Oc2cc(Cl)cc(Cl)c2)C1
",3.6457,0.768563234025,3.008040806975143
"Cc1cc(C)n2nc(C)c(C(=O)NCCOc3ccccc3)c2n1
",2.46336,0.7316782608869999,2.1751794103248603
"CC[NH2+]Cc1c(C)nn(C[C@@H]2CN(CC)CCO2)c1C
",0.30394,0.8348584288590001,3.890940844332775
"COc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1S(N)(=O)=O
",3.5083,0.657651965268,2.0364471926072536
"CN1C(SCC2[NH+]=c3ccccc3=[NH+]2)=NN[C@H]1c1cccc(NC(=O)c2ccccc2F)c1
",-0.9439,0.4138557815160001,4.241030654779017
"O=C(NCc1cccnc1)C(=O)Nc1n[nH]c2ncccc12
",0.6078,0.624261693575,2.3527473956482954
"O=Cc1ccccc1Oc1ncnc2sccc12
",3.2961,0.6629319601120001,2.347869707559404
"CCS(=O)(=O)C[C@@H](C)NC(=O)c1c(F)cccc1F
",1.5178,0.902805368287,2.693696322136184
"COc1ccc(OCC(=O)N[C@@H](C)C(C)C)c([N+](=O)[O-])c1
",2.1429,0.616815608684,2.436307680362516
"C[C@H]1C[C@@H](C)C[NH+](CC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)C1
",-1.1596,0.661847611895,4.295596221397214
"COc1ccc(F)cc1NC(=O)c1cc2cccc(Cl)c2o1
",4.4862,0.7400508649199999,1.976643704581296
"CC1=C(C(=O)N2CCOCC2)[C@H](c2sccc2C)NC(=S)N1
",1.70812,0.811224379335,3.1799294057736085
"CCC[NH2+][C@@H](Cc1c(F)cccc1Cl)[C@@]1(C)CCCO1
",2.9327,0.8509950780709999,4.329305389838441
"Cc1cc(S(=O)(=O)N2CCC[C@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C2)ccc1F
",2.70984,0.741310980596,3.1792202917947137
"CNc1nc2c(s1)C(C)(C)OC2(C)C
",2.6852,0.773578939751,3.5231537665653185
"CCS(=O)(=O)c1ccc(N[C@H]2CS[C@@H](C)C2)cc1
",2.7861,0.918222766363,3.3422343940652928
"COc1ccc([C@H]([NH3+])c2ccc(SC)cc2)c(Cl)c1
",3.4018,0.8600840909049999,3.079597878014268
"CSCCNC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",0.6564,0.56133286493,3.7750922187454283
"COc1cccc(C(=O)C2=C([O-])C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)cc2)c1
",2.3766,0.620735871379,3.0569107955007766
"CCCn1c(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)nc2ccccc21
",3.72682,0.5576913761729999,2.323301198508817
"O=C(NNC(=S)Nc1ccccc1C(F)(F)F)C1[C@H]2CCCC[C@@H]12
",3.4592,0.548487882368,3.3156132282627206
"Cc1ccc(NCc2ccccc2OCC(C)C)cc1
",4.64192,0.7878699244670001,1.6812834067274698
"COc1ccccc1C(=O)NCc1ccc(N2CCC(CO)CC2)cc1
",2.8339,0.8315672234870001,1.88207872023289
"CCc1ccccc1NC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1
",5.3806,0.5548074742710001,2.8482495332117903
"CC1([C@@]2(C)C[C@@H]2C(=O)[O-])CC1
",0.5626,0.592507281254,4.577777018656323
"CCC[C@H](C[NH3+])Nc1nc2c([N+](=O)[O-])cccc2o1
",1.5585,0.6137002268039999,3.7222370652421337
"CN(CCc1cccs1)C(=O)N[C@@H]1COC[C@H]1C(=O)[O-]
",-0.3031,0.8369670012260001,3.7481971480802008
"Cc1ccc(C)c(NC(=O)c2ccc3c(c2)nnn3C(C)C)c1
",3.88134,0.772553291287,2.040664051819988
"C[NH+]1CCNC(=O)[C@H]1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",-0.2428,0.780713131884,3.9171904683729375
"C#CCN1CCN(CC(=O)N[C@@H](C)c2ccccc2OC)CC1
",1.1232,0.809673944774,2.562913376437571
"CC(C)(C[NH3+])[C@H](O)c1ccco1
",0.5811,0.709998047288,4.007425882327197
"Cc1ccccc1-c1ccc(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)c(N2CCOCC2)n1
",2.79182,0.5987864062,3.7422287381925496
"Cc1cc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3)n2)ccc1Br
",5.0392199999999985,0.493625376478,2.033334553246613
"C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1ccn(C)c1
",3.3756,0.842920897678,3.5623289930401176
"COC(=O)c1cccc(CCNS(=O)(=O)c2ccc(C#N)cc2C)c1
",2.1743,0.8010617193790001,2.0988639452067432
"CCC[NH2+][C@@H](Cc1ncccc1C)c1ccc(Cl)cc1
",3.30062,0.853507805282,3.5401103642865044
"CC[S@@](=O)[C@H]1CCCC[C@@H]1Nc1nc(-c2ccncc2)nc2c1CCC2
",3.519,0.852047885746,3.767861947091852
"Cc1ccc(C(=O)N(C(C)C)C2CCOCC2)cc1F
",3.16372,0.838319073963,2.239688103083745
"CCc1nc(CN2CCC[C@H]([NH+](C)Cc3nc(C)c(C)o3)C2)no1
",0.91614,0.859415214121,4.365770152153893
"C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)C1
",3.812,0.792111182774,2.8723947647158514
"C[C@H](c1ccccn1)N(C)C(=O)Nc1cccc(CC[NH+]2CCCC2)c1
",2.5277,0.837078954453,3.8191971757676337
"O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2[nH]c1=O
",0.6926,0.884840139072,2.7066768003145523
"O=C(COC(=O)C1CC1)Nc1ccc(OC(F)F)cc1
",2.1797,0.816148655306,1.8531311800068233
"COCCOCC(=O)Nc1cc2c(cc1Cl)OCCCO2
",2.1028,0.8176787486310001,2.2000728512014014
"O=c1[nH]c(Cc2cccs2)nc2sc3c(c12)CCCS3
",3.6752,0.7620969119040001,2.9261963690550608
"C[NH+](C)Cc1cccc(CNC(=O)N[C@@H]2CCc3ccccc32)c1
",1.8178,0.777092156128,3.263534537116735
"COC(=O)c1ccc(NC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCOCC3)CC2)cc1
",1.7442,0.615875157966,2.326553019465045
"CCCc1ccc([C@@H](NC(=O)N2CCCN(C(=O)CC)CC2)C(C)C)cc1
",3.9901,0.790867740391,2.621400109680456
"CCn1c(NC(=O)CCl)nc2ccccc21
",2.2335,0.834684796062,2.0628530907329465
"c1nc(N2CCC[C@H]([NH+]3CCCC3)C2)c2ccsc2n1
",1.3388,0.915598323477,4.305557327849257
"C[NH2+]C[C@H]1CCCCN1c1nc2cc([N+](=O)[O-])ccc2o1
",1.2881,0.684708613889,3.6973936144284494
"O=C(NCC1(Sc2ccccc2)CC1)N1CCN(Cc2ccncc2)CC1
",3.2337,0.820192262625,2.515198211107739
"CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1
",3.5411,0.662552479674,1.6998518277801011
"C[C@@H]([NH2+][C@H]1CCc2c(Br)cccc21)c1ccc(F)cn1
",3.2951,0.899945849186,4.139369516501255
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(F)cc1)CC2
",4.1793,0.589097631086,2.5567139362367364
"CCCc1nnsc1C(=O)N1CCc2nc(NC(=O)c3cccs3)sc2C1
",3.4594,0.669517490763,2.730578032843938
"Cc1ccc(C)c(N2C(=O)CS[C@H]2c2cccc(NC(=O)[C@@H](C)Cl)c2)c1
",4.64784,0.7411178481540001,3.0704396883062715
"COc1ccc(/C=C/c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1
",2.8116,0.327995608686,2.561392511626705
"C=CCNC(=O)COc1ccc(CO)cc1Cl
",1.5133,0.765181501954,2.039226974639247
"O=C1CSC2=NC(c3ccc(OC(F)F)cc3)=C[C@H](c3ccccc3)N12
",4.3152,0.769623572798,3.0485645603830203
"CC[C@@](O)(C(=O)[O-])[C@H]1CCc2ccc(OC)cc21
",0.616,0.864490086349,3.7206652637670192
"CNC(=O)Cc1ccc(NC(=O)C2CC=CC2)cc1
",1.8798,0.815204231365,2.077651507627081
"CCc1noc(CC)c1CNC(=O)c1ccc(F)cc1F
",3.0076,0.912233966328,2.44195688303164
"COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc(C)o2)cc1
",1.94552,0.441440901,2.233800906506312
"COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccco2)cc1
",4.0209,0.332918092233,2.7015947199962
"Cc1ccsc1-c1cccc(NC(=O)NCc2ncc[nH]2)c1
",3.76832,0.665841023957,2.366483212955988
"O=C(C1CCC1)N1CCC[NH+](C[C@@H]2CCOc3ccccc3C2)CC1
",1.5451,0.91180897323,4.02291417474528
"O=S(=O)(c1ccc(-c2ccno2)s1)N1CCN(c2cc[nH+]cc2)CC1
",1.7281,0.696967092222,3.4138986545117325
"Cn1cc(-c2noc([C@@H]3CC[C@H]4CCCC[C@@H]4[NH2+]3)n2)cn1
",1.4272,0.916230589638,4.487161921079821
"CC(C)(C)c1ccc(-c2csc(NC(=O)CN3CCN(c4ncccn4)CC3)n2)cc1
",3.6583,0.640469194701,2.2687612662644536
"CCn1c([C@H](C)NCc2cc3ccccc3[nH]c2=O)nc2ccccc21
",3.7485,0.56163817227,2.649584868075328
"COc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cc1
",4.6149,0.447496564342,2.2205374489937526
"C[C@H]1[NH2+]CC[C@H]1C(=O)N1CCC(C(=O)[O-])CC1
",-2.0533,0.640525246817,4.599522198031775
"C[NH+]1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)CC1
",1.7273,0.8653611240970001,3.3568621048482754
"CCOc1ccccc1NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
",3.6556,0.503110026196,2.072895466945873
"COc1ccc2c(c1)CCC[C@H]2CC(=O)N1CCC[C@H](CNC(C)=O)C1
",2.8799,0.873517785001,3.0137264866430686
"Cc1nn(C)c(C)c1[C@@H](C)NS(=O)(=O)c1ccc2c(c1)CCC2
",2.56514,0.933076916483,2.801023063673412
"C[C@@H]1CN([C@H](C(N)=O)c2ccc(F)cc2)CCN1Cc1[nH+]ccn1C
",0.711,0.8820187315870001,4.10076462183244
"COc1ccc(N2CCN(C(=O)[C@@H](c3ccccc3)n3cccc3)CC2)cc1
",3.4349,0.671400702699,2.5752472009478744
"OC/C=C/c1cccc2ccccc12
",2.8453,0.7550397781460001,1.909867827718406
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCC[NH+]2CCCCC2)C1
",-1.1899,0.482959905176,5.3334776654286244
"Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1
",4.70242,0.40209753092,3.185751780776114
"Cc1cnc([C@@H](C)NC(=O)N2CCC[C@@H]3CCC[C@@H]32)s1
",3.48662,0.886871488204,3.4834166740722594
"Cc1cc(=O)n2ncc(C(=O)NN)c2[nH]1
",-1.06548,0.33074061294,2.9928734565149853
"CCS(=O)(=O)NCc1ccc(C(=O)N2C[C@H](C)S[C@@H](C)C2)cc1
",2.0919,0.8808740560330001,3.138120850937323
"CCC1CCC([NH2+][C@H](C)[C@@H]2CN(C)CCO2)CC1
",1.2377,0.828450622606,4.448426756056245
"CCC(CC)C(=O)NCc1nc(-c2ccccc2)no1
",2.789,0.8730189006200001,2.0529797630027744
"CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1
",1.60278,0.8245623533959999,2.804199868075328
"COc1ccc([N+](=O)[O-])cc1C[NH+](C)C1CCC(=O)CC1
",1.1298,0.660564284452,3.8721413863117413
"COc1c(Cl)ccc2sc(N3CC[NH+](CCNC(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc12
",2.0014,0.401293443806,3.392263686605574
"CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCc1ccccc1)C2=O
",2.4488,0.772798062278,2.8524922167797215
"COCCOc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c(C)c1
",3.16232,0.806318635468,2.94195477950875
"CC(C)Oc1ncnc(NC[C@H](C)C(C)C)c1N
",2.55,0.812063375815,3.0131348430651186
"Cc1csc2nc(SCCOc3ccc(Cl)cc3)[nH]c(=O)c12
",4.11752,0.409987990172,2.375057423120824
"O[C@@H]1CCC[C@@H]1CC[NH+]1CCC(Cc2ccccc2)CC1
",2.0751,0.855415656083,4.156475531433587
"O=S1(=O)CC[C@@H](OCCc2ccccn2)C1
",0.8278,0.7956092074250001,2.877673285398126
"O=C(NCc1nc(-c2ccccc2)no1)c1cc2cccc(Cl)c2o1
",4.0662,0.575842723902,2.176084745133439
"CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)n2c(nc3ccccc32)N1
",3.8698,0.7112113928039999,3.0056808509746578
"CC[C@H]1CC[NH+](Cc2c(C(C)C)nn(C)c2Cl)C1
",2.0117,0.892964648637,4.807235122479736
"C[C@@]1(C(=O)[O-])COC[C@H]1NC(=O)C[C@@H]1C[NH2+]CCO1
",-3.3901,0.567477353847,5.248681210181814
"CSc1ccc([C@H](Cl)c2ccccc2)cc1
",4.7367,0.533992180897,2.2858134191773893
"Cc1nc(C)c(C(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)o1
",3.0806400000000003,0.929274333589,3.278570622704017
"c1ccc(Cc2nnc3sc(-c4c[nH]c5ccccc45)nn23)cc1
",3.9249,0.526627929512,2.322188573220787
"CC(C)C[NH+]1CC[C@H](CNC(=O)c2ccc(N3CCNC(=O)CC3)nc2)C1
",-0.3015,0.6612177333020001,4.159536210630682
"O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1
",0.5321,0.798484533118,4.4015262405895985
"COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCc4ccc([N+](=O)[O-])cc4)nc3nc2C1
",4.2461,0.228360439251,3.1740226588275995
"CN(C)c1cc(CNC(=O)CCc2ccncc2)c2ccccc2[nH+]1
",2.3639,0.7528227854709999,3.083339697715105
"CC(C)c1ccc(CN2CCC[C@@](O)(C[NH+]3CCc4n[nH]cc4C3)C2=O)cc1
",1.0278,0.732023032966,4.458525243505274
"Cn1c(=O)c2c(nc(N/N=C\C(Br)=C/c3ccccc3)n2Cc2ccccc2)n(C)c1=O
",3.3157,0.324175987151,2.6621012183046435
"O=C(NCc1ccco1)C(=O)Nc1cc(Cl)ccc1Cl
",2.8413,0.849960875008,1.950420190995832
"Cn1cncc1C[NH+](C)CC(C)(C)O
",-0.7943,0.696041284899,4.628994051621894
"CCCc1nc(-c2cc(Cl)cs2)nc(NC)c1Br
",4.6152,0.838979263405,2.8957357336842233
"CCn1c(COc2cccc3cccnc23)nnc1SCC(N)=O
",2.0026,0.66263317803,2.2589184227191157
"CCOc1ccc(-c2noc(C[NH+]3Cc4ccccc4C[C@H]3C(=O)NC)n2)cc1
",1.3911,0.668530449045,3.881333911572627
"CCn1ccnc(NCC[C@@H](C)c2ccc(OC)cc2)c1=O
",2.8775,0.8474493453030001,2.6556269243840305
"C[C@H]1CCc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)csc2C1
",2.4503,0.872771719239,2.683701431740607
"O=C(CNC(=O)c1ccccc1Br)NC1COC1
",0.6939,0.8746053513259999,2.028689579838069
"Cc1ccc(CC2=CN3CCS(=O)(=O)N=C3S2)cc1
",2.12712,0.8413384461550001,3.100859199934773
"Cc1cc(NC(=O)c2ccc(Br)cc2N)ccc1C(=O)[O-]
",1.95552,0.833801279076,2.3712679119301434
"C[C@H](NC(=O)CNC(=O)C(C)(C)C)c1ccc(-c2ccc(F)cc2)cc1
",3.8322,0.828608791777,2.3740946405563665
"Cc1ccc(C)c(N2N=C(C(=O)NCc3cccnc3)CCC2=O)c1
",2.49764,0.930934697754,2.313095656545008
"CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)[O-]
",1.273,0.909126240463,2.6764257364443664
"CCC[C@H](Cc1nc([C@@H]2CN(C)CCO2)no1)[NH2+]C
",-0.0229,0.808668193124,4.460568116726102
"O=C([C@@H]1[N-]C(C2=CC=C[C@H]3N=CC=C23)=NO1)N1CCN(c2ccc(F)cc2)CC1
",2.3934,0.7933855271279999,4.489911002716776
"CC(C)([C@@H](O)Cc1ccc(Cl)cc1Cl)[NH+]1CCCCC1
",2.7442,0.8722493112799999,4.047161243933173
"COc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@H]2c2ccc(Cl)cc2Cl)cc1OC
",3.0210000000000004,0.6865312991879999,3.0847083888613738
"CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)C1=O
",3.0016,0.793567984521,3.303849983094618
"COC(=O)CNC(=O)c1ccc(OCc2ccccc2C#N)cc1
",2.04008,0.825379585181,1.8843613107773491
"CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)no1
",3.4136,0.853417849568,2.5143534093793605
"CCN(Cc1cccc(F)c1)C(=O)CNc1ccc(F)c([N+](=O)[O-])c1
",3.3336,0.603254395152,2.1800284937017267
"COC(=O)c1ccc(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)o1
",2.0328,0.765488529075,1.9615315684657395
"C[NH+](C)CCn1cccc1[C@H]([NH3+])c1ccncc1
",-0.6411,0.755115148028,4.645811709580958
"CCC[C@@H](C#N)[C@](O)(CC)COC
",1.71378,0.690424258381,4.061039315367273
"COc1ccc(C[NH+]2CCC(CNC(=O)C3CCN(c4ncccn4)CC3)CC2)cc1
",1.3129,0.7093177552240001,3.189136670635365
"CC(C)[NH+](C)C[C@H]1[C@H](O)C(C)(C)OC1(C)C
",0.474,0.754265012676,5.263184232571664
"Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1
",1.89842,0.727638104113,2.2785712310679798
"O=C(Nc1ccc2ncccc2c1)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1
",4.042,0.697763909543,2.61040654755028
"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCCCC1
",2.8707,0.869302204981,1.9328313706069693
"C[C@@H](c1ccccc1)S(=O)(=O)CC(=O)Nc1cc(C(C)(C)C)no1
",3.0866,0.883869990801,3.0610897210632233
"COc1ccc(CNC(=O)NCC[NH+]2CCC(OC)CC2)cc1C
",0.49652,0.693017272922,3.3704364238995206
"Cc1cccc(NC(=O)N2CCO[C@H](C(N)=S)C2)c1
",1.5138200000000002,0.813067860448,2.7768086182174603
"Cc1cncc(NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)c1
",2.51542,0.844520207227,2.570776086955924
"CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC
",2.99507,0.8047431321680001,2.8189180331536754
"O=C1CS[C@@H](c2ccccc2)N1O
",1.6498,0.6983648659389999,2.9483956275809917
"Cc1ccc(F)cc1[C@@H](Br)Cc1ncccc1C
",4.51624,0.726714984875,2.706444958449735
"CN(NC(=O)C(Cl)=C(Cl)Cl)c1ncccc1[N+](=O)[O-]
",2.3427,0.52184911622,3.1659000204475936
"C[C@@H]1CN(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)C[C@@H](C)O1
",0.442,0.76730522639,3.396611031678781
"C[C@H]1S/C(=N\c2ccc(F)cc2)NC1=O
",2.0647,0.796469511301,3.3520383875254733
"CCN(CC)C(=O)c1nc(CNC(=O)c2ccco2)oc1C
",1.98802,0.8859207200749999,2.4686946056104637
"C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NNC(=O)c1ccco1
",1.4264,0.657477266476,2.78905558702503
"Cc1ccn2/c(=N/C(=O)Cc3c(C)[nH]c4ccc(F)cc34)[nH]nc2c1
",2.56964,0.588244660507,3.0611311928396976
"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)c1cnn2cc(Br)cnc12
",3.0479,0.8981222010600001,4.261621428637315
"O=C(NCC[C@@H](O)c1ccccc1)c1cccnc1N1CCCC1
",2.5353,0.855003464682,2.4560187320522338
"Cc1ccccc1C[NH+]1CCCN(C(=O)c2csnn2)CC1
",0.77752,0.925033418601,3.983164889644577
"Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1cccs1
",4.03112,0.437105974544,3.143260124880838
"CC(C)CN(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F
",2.8783,0.642839168926,2.4654150889636384
"O=C1CC2(CCC2)NC(=O)N1C1CCCC1
",1.7936,0.7402524311390001,3.2385623154984597
"COC(=O)c1ccc(F)c(NC(=O)N2CC[C@H](C)[C@@H](O)C2)c1
",1.8469,0.822551237393,2.8663589406447514
"Cc1cc(C)cc(CN[C@H](C)C(N)=O)c1
",1.26684,0.7881300888130001,2.4151492666463525
"O=C(Cc1ccc(Cl)cc1)N1CCN(CC(F)(F)F)CC1
",2.589,0.852258496222,1.9537104639334968
"O=S(=O)(C1CC1)N1CCC([NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)CC1
",1.5452,0.860292355538,3.91540579115225
"CC[C@@H](Sc1nnc2cc(C)nc(C)n12)C(=O)c1ccccc1
",3.49474,0.518519965703,2.879070062828103
"CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1C
",3.74582,0.798156233212,2.8227369299114
"COc1cc(/C=N/NCCO)cc(OC)c1O
",0.3252,0.387520965023,2.4061765654739435
"Cc1cncc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1
",3.27262,0.8867560484379999,1.958978159253565
"COC(=O)c1cc(C)ccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
",3.84014,0.623894993058,2.4268712854854435
"O=C(NC1CC1)[C@@H]1CCCN(C(=O)C=C2CCCCC2)C1
",2.3941,0.811736539347,2.91728515288999
"O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCCC3)c1ccc(Cl)cc1
",4.3126,0.6915108882430001,2.020426236176643
"OCCCNc1ccc(Br)cn1
",1.6384,0.780543098842,2.0970139595978843
"C[C@H](Nc1ncnc(Sc2ccc(Cl)cc2)c1N)c1ccccc1
",5.0365,0.601288830804,2.629302430093322
"CC(C)[NH+]1CCN(C(=O)Cc2cnn(-c3ccccc3)c2)CC1
",0.5503,0.913128305235,3.271562150596212
"CC(C)[C@@H](O)CCNC(=O)NCc1nc(-c2ccccc2)cs1
",3.0163,0.7211832631980001,2.6626333764375723
"CCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)C1CCCC1)CC2
",2.6985,0.838162816324,3.117806175943828
"COC[C@@H](O)CN(C)C(=O)CC1([NH3+])CCC1
",-0.9932,0.646777718131,3.8474207770369215
"CCc1ccc(CNC(=O)CCC(=O)[O-])cc1
",0.3953,0.790840022451,2.1812708371597047
"Cc1nc(C(=O)NCC[NH+]2CCCC2)n[nH]1
",-1.47838,0.618136587671,4.351193625850002
"O=C(NC[C@H]1N=NC2=C1CCCCC2)[C@H]1CC=CCC1
",3.5115,0.768014487516,3.883344703490891
"O=C(COc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1)N1CCCC1
",4.0582,0.639880939538,2.0359950952362684
"CC(C)[C@H](C(=O)Nc1cccc(F)c1)N1C(=O)c2ccccc2C1=O
",3.085,0.8593256095540001,2.4606412636177404
"O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCCCC[C@H]1c1ccccc1
",2.748,0.906547878927,2.956286313869418
"Cc1ccc(-n2nnnc2-c2c[nH]c3cc(Cl)ccc23)cc1
",3.77242,0.5947084771710001,2.2670310494944492
"Cc1noc([C@@H]2CCCN2C(=O)c2cccc([N+](=O)[O-])c2C)n1
",2.57194,0.635203863602,2.7911627958162697
"CC(=O)Nc1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
",4.8862,0.511321850105,2.4064148331430566
"CC(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1C
",3.69472,0.704250699563,1.9561145081159699
"CCOC(=O)[C@H]1CC(=O)O[C@@]12CCOC(C)(C)C2
",1.4404,0.706637694056,4.138366136884182
"CC[N+](CC)(CC)CCOC(=O)N1CCCCC1
",2.4854,0.6835638829449999,2.576944656761146
"Cc1cc(CC(=O)Nc2ccccc2N2CCOC2=O)no1
",2.12082,0.938233707264,2.3015805000438987
"C[C@]1(c2noc(-c3cncc(N)c3)n2)CCCO1
",1.7394,0.874559966912,3.5170809229467763
"C[NH2+][C@@H](c1cc(C)c(F)cc1F)C1(C)CCCC1
",3.08782,0.842862742584,3.8666751688108025
"CC(C)(C)OC(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1
",2.9868,0.797498991037,2.2949056210443253
"O=C(CCC(=O)N1CCc2sccc2C1)OC1CCCCC1
",3.2889,0.785881835318,2.3580500398790663
"CC(C)(Cn1cccc1C[NH3+])C(=O)[O-]
",-0.9939,0.7047560732829999,4.1535616667732205
"CCCNC(=O)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
",1.3159,0.8618034397059999,3.802521865307568
"CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1
",4.1232,0.79613900868,2.341676929353868
"CNC(=O)COc1cccc(NC(=O)[C@H]2CC[NH2+][C@@H]2C)c1
",-0.2783,0.72193973141,3.698647495937101
"CC(C)(CNC(=O)Nc1cccc(OCC(F)(F)F)c1)C(N)=O
",2.2607,0.7468768148520001,2.3086242622550444
"COc1ccc(OC)c2c1CN(Cc1ccccn1)C[C@@H]2O
",2.148,0.940686114174,2.7313033511830387
"Cc1ccc(CC(=O)Oc2ccc3nccnc3c2)s1
",3.1478200000000003,0.5399279863800001,2.2951314452588125
"Cc1nc(C)c(C#N)c(SCN2C(=O)c3ccccc3C2=O)n1
",2.31092,0.489749921637,2.505109484512296
"CC(C)(CNC(=O)c1cccc(N2CCOC2=O)c1)c1cccs1
",3.4123,0.885840173165,2.5497239804606067
"O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1cccn1C1CC1
",-0.1497,0.8368244199510001,3.7032490711571233
"Cc1cc(O)cc(-c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1
",3.44442,0.891266272884,2.143356733979456
"O=C(Nc1ccc(Cl)cc1Cl)c1ccco1
",3.8387,0.8585899406199999,1.7140961676560256
"NC(=O)[C@H]1CCN(C(=O)C[C@@H]2CCCc3ccccc32)c2ccccc21
",3.5024,0.901724344603,3.131009072921654
"CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(F)cc2)C(C)C)n1CC
",4.8574,0.384788208947,2.7497708030184893
"C[NH2+][C@H]1c2cc(F)c(F)cc2[S@](=O)[C@@H](C)[C@H]1C
",1.3449,0.821049317199,5.248809664767352
"C[NH2+]Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC(C)(C)C
",1.7152,0.876409327516,3.4173909998376466
"Cc1cc(Br)cc(C)c1NC(=O)c1ccc2cc[nH]c2c1
",4.79954,0.659451804152,2.115983907263983
"O=C(OC1CCN(CC(F)(F)F)CC1)c1cccc(F)c1F
",3.1483,0.623454564863,2.3286810494944508
"Cc1ccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1F
",4.65364,0.494629316425,2.2541454613096192
"C[C@@H]1CC[C@@H]([NH+]2CCN(C[C@@H]3CCOC3)CC2)C1
",0.412,0.8014674484219999,4.902743193374898
"COc1ccc(Cl)cc1NC(=O)C1C[C@@H](C)O[C@H](C)C1
",3.4907,0.908125965463,2.8428484417864937
"C[C@@H](CNC(=O)N1CCC([NH+]2CCCC2)CC1)Oc1ccccc1Cl
",1.96,0.841036774044,3.9189946917113865
"CC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1CCCS(C)(=O)=O
",0.0329,0.7382682732320001,3.3133990711571237
"COc1cc([C@@H]2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O
",0.2809,0.831419669587,3.066155637306096
"Cc1ccccc1CCNC(=O)c1[nH]nc(C2CC2)c1N
",2.15022,0.7890222886130001,2.4860634379028355
"Fc1cccc(-c2nc(-c3ccc4c(c3)nnn4C3CCCC3)no2)c1
",4.4025,0.524707727288,2.373582536416708
"CCc1cccc2c1=[NH+]CC=2/C=C(\C#N)c1nc2ccccc2[nH]1
",0.5969800000000001,0.708496810712,3.487578957836172
"COc1ccccc1/C=N/NC(=O)COc1cccc(C(C)C)c1
",3.3477,0.615225734678,1.940413799465132
"CCOCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1
",4.6333,0.769573788805,2.00431182496904
"C[C@@H](Sc1ccccn1)C(=O)N/N=C1\C(=O)Nc2ccccc21
",2.0348,0.668250836907,2.9848938928442426
"CC[C@@H](CNC(C)=C1C(=O)NC(=S)NC1=O)c1ccccc1
",1.5747,0.441921498121,3.0368846878791294
"CC[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)COC2)Oc1ccccc1C
",2.93752,0.761928331491,2.8556578039861518
"CC(=O)c1ccc(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)cc1
",3.6416,0.430590884906,2.3605579618380226
"COc1ccc(C)c2sc(NS(=O)(=O)c3ccc(C)cc3)nc12
",3.72254,0.75793133894,2.062445782589218
"CC1(Cc2nc3ccccc3[nH]2)OCCO1
",1.8684,0.8419871751350001,2.6125635326314747
"CC(=O)c1cccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c1
",3.0562,0.8746266640960001,2.790515001402241
"CC(C)OCCS(=O)(=O)NC1CCC(Cl)CC1
",1.8808,0.762252843958,2.6991976855194864
"O=C(NCCC[NH+]1CCCC1)c1cccc([C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1
",2.8967,0.580960171989,3.519646810041973
"O=C(NC1CC1)c1cccc(NCc2ccc(Cl)o2)c1
",3.4373,0.8682703808319999,2.0744485889137056
"O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1c(F)cccc1F
",3.4926,0.771122858535,2.4002117866185597
"COc1ccccc1[C@H]1SCC(=O)N1c1ccc(C(C)C)cc1
",4.5972,0.785595503905,2.5373831989227793
"CC1CCN(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CC1
",1.33378,0.84731944915,2.242431466197376
"C=CCOc1cc(C(=O)NCc2cnn(C)c2C)cc2occc12
",2.96952,0.700622010142,2.581486650143864
"CCc1nn(C)cc1CNC(=O)Nc1ccc(-n2cccn2)cc1
",2.4899,0.756051615465,2.386054208672292
"COc1cccc(NC(=O)NCc2cn[nH]c2N)c1
",1.3222,0.6731691790440001,2.175248943524517
"Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(OC(F)(F)F)cc1
",2.88122,0.474289611911,2.4249951079614256
"CS(=O)(=O)c1ccc(CCN[C@H](c2ccc(F)cc2)C2CCCC2)cc1
",4.2928,0.7527909278049999,2.5308839117343713
"NC(=O)c1cccc([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1
",-1.0605,0.576503426826,3.2583333911793058
"CC(C)(C)[C@H](NS(=O)(=O)c1ccc(CC#N)cc1)C(=O)[O-]
",0.19558,0.8557726957490001,3.136869208834046
"CCC[C@H]1CN(C(=O)C[C@@H]2CN(Cc3ccccc3)CCO2)CCO1
",2.305,0.7939121879800001,2.980822288549284
"Cc1csc(C[NH+]2CCC[C@@H]2CC(C)(C)C)n1
",2.43502,0.875357422628,4.864449202941758
"COc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1NC(=O)c1ccco1
",4.5638,0.498492333714,2.4221053324729382
"CSCCCNC(=O)c1cc(S(N)(=O)=O)oc1C
",0.71832,0.7649842872149999,2.600751964453453
"COC(=O)c1ccc(Oc2ncnc(Nc3ccc(Cl)cc3)c2N)cc1
",4.0347,0.630067940075,2.052635518569689
"Cc1ccc2ncnc(N(C)C[C@@H](O)CN3CC[NH+](C)CC3)c2c1
",-0.43438,0.8084785901450001,3.964561440520237
"O=C(NCCO)c1ccc2c(c1)OCCOCCOCCO2
",0.2131,0.85054661512,2.612374024259962
"CCN1C(=O)NC(=N)[C@@H]1[C@@H](C)c1ccccc1
",2.18107,0.8252669166959999,3.5447781718451963
"O[C@@H](COc1ccccc1)CSc1nc2ccccc2o1
",3.3598,0.6941634606999999,2.479698304254754
"O=c1cc(-c2ccccc2)[nH]n1-c1ccc(Br)cc1
",3.5951,0.7515516069320001,2.070889782685356
"COc1ccccc1[C@H](NC(=O)N1CCC(C)CC1)c1ccccn1
",3.6211,0.901692307441,2.628692768634462
"CCNc1nc(-c2ccc([N+](=O)[O-])o2)n[nH]1
",1.4047,0.604660888513,2.9674900138098703
"NC(=O)C1=CN(CCc2ccccc2)c2ccccc2[C@H]1S(=O)(=O)[O-]
",1.7048,0.826986193525,3.3327009005025943
"COc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(N(C)C)s3)C2)cc1OC
",3.3212,0.665233738878,2.8108658748626425
"CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N3CCNC(=O)CC3)c21
",2.7828,0.652183716985,2.570340203934398
"Cc1ccc(C#N)cc1N[C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",2.5632,0.8941184028799999,4.301196798840875
"Cn1cc[nH+]c1C[C@@H]1CCCC[C@H]1Cl
",2.1793,0.6734607238600001,4.821911169150132
"O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1
",0.8905,0.6676934001420001,3.210712907302192
"Cc1ccc([C@@H](C)N[C@@H](c2nc(C3CC3)no2)C(C)C)o1
",3.89632,0.84480974669,3.4612303444737176
"O=C1NC[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)CCN12
",2.2028,0.911274899711,2.881649450341312
"C[NH+]1[C@H]2CC[C@@H]1CCN(C(=O)NC(C)(C)CC(=O)[O-])C2
",-1.634,0.692036819042,5.893292392483021
"CC(C)Oc1cccc(C(=O)Nc2nn(C)cc2C#N)n1
",1.72628,0.930051333144,2.7148836734825683
"CC(C)[C@H](NC(=O)N[C@@](C)(CO)C1CCCCC1)c1nc(C2CC2)no1
",3.2746,0.677726517826,3.7041666113831937
"COc1ccc(C)cc1[C@H](C)NCc1cnc(-c2cccs2)s1
",5.03942,0.652172376092,2.760779207529556
"CCOC(=O)N[C@H](C(=O)Nc1ccc(-n2ccnc2)cc1)C(C)C
",2.5815,0.850222232921,2.520180421407653
"CN1N=C(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)CCC1=O
",0.7763,0.6863828786849999,3.800259963816968
"COc1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)NC[C@@H]1CCCO1
",1.80558,0.370370313311,2.8320888025787236
"COC(=O)[C@@H](C)CC(=O)Oc1ccc2nccnc2c1
",1.7344,0.628594694657,2.715481503673434
"C[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(-c3nccs3)cc2)[C@H](C)C1
",3.6895,0.800529193983,3.224210790799757
"COc1ccc(-c2csc(NC(=O)Cc3ccc(SC)cc3)n2)c(OC)c1
",4.7304,0.5553990110679999,2.102773913885972
"Cn1c(Cl)cnc1CS(=O)(=O)CCC(=O)Nc1cccc(F)c1
",2.1562,0.859434947974,2.493799113633175
"COc1ccc(Cl)cc1C(=O)Nc1cccc([C@@H](C)O)c1
",3.6542,0.882057924972,2.1749801131021904
"C[NH+](Cc1ccc(N2CCOCC2)cc1)C[C@H]1CCC[C@@H]1O
",0.6989,0.8554844664319999,4.013278537487014
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)[C@H](C)Oc1ccccc1)CC2
",4.6454,0.560072574686,2.802072977639476
"Cc1cc(S(=O)(=O)NCCC2CCC2)sc1C
",2.83344,0.8901783750460001,2.422379959766978
"C[C@@H](C(=O)NCc1cccs1)n1cc(-c2nc(-c3cnccn3)no2)ccc1=O
",2.2942,0.521148892489,3.1408817287043203
"CCC[NH+]1CC[C@H](CNc2cc[nH+]c(CN3CCN(C(C)=O)CC3)c2)C1
",-0.1085,0.734743844924,4.992356765229348
"O=C[C@H](O)[C@@H](O)[C@H]1O[C@H](c2ccccc2)OC[C@H]1O
",-0.6178,0.6564958515470001,3.9288981349120293
"COc1cccc(C(=O)Cl)c1OCc1cccc(Cl)c1
",4.3066,0.740152489084,1.9266196415452832
"CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1csc(C)c1
",4.45582,0.719616903037,3.479635032655226
"COc1ccc2ncc(C#N)c(Nc3ccc(C)c(C)c3)c2c1
",4.47552,0.7413164653759999,2.093348767056675
"CC[C@@H](C)CN(CC)c1cnc(C(=O)[O-])cn1
",0.7125,0.7399163581620001,3.5765676460709512
"CC(=O)N[C@H](C(=O)NC[C@@H](c1ccccc1)[NH+](C)C)C(C)C
",0.1491,0.688779897114,3.655740531257528
"O=C(NCCc1ccsc1)c1cc(-c2ccccc2)on1
",3.3756,0.770241744703,2.0659582606306817
"CCC(=O)N1CCC([NH+]2CCC[C@H]2C2CCC2)CC1
",1.2348,0.8253557728479999,4.53906042441841
"CN(C)c1cc(CNC(=O)C(C)(C)c2ccccc2)cc[nH+]1
",2.1607,0.922354484647,3.1929642146899084
"O=C1NC(=O)C2(CCN(C(=O)c3ccc(OCC(F)(F)F)nc3)CC2)N1
",0.8369,0.7782221636900001,3.1173248680753267
"Cc1cc([C@](C)(O)CNc2cncc(Cl)n2)c(C)o1
",2.65944,0.8980422131389999,3.485231304384704
"COc1cc(C[NH+]2CCNC(=O)C2(C)C)ccc1F
",0.1276,0.838699998006,4.062863552905413
"COCCc1nc(C)c([C@@H](C)[NH2+][C@@H]2CCCc3occc32)s1
",2.93542,0.881804942621,4.448020918666729
"O=c1[nH]c(-c2cccnc2)nc2c1C[NH+](Cc1ccc(F)cc1)CC2
",1.1122,0.7624524588420001,3.8330955083604903
"COc1cc(Cl)ccc1[C@H](O)Cc1nc2ccccc2o1
",3.7659,0.773454498159,2.6072905375053743
"CC(C)CS(=O)(=O)NCC1(O)CCOCC1
",0.1033,0.746070349901,2.8003760245433216
"C[C@@H]([NH2+]CCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cn1
",1.9215,0.6211034386240001,3.4513163872693493
"COc1ccc(C)cc1-n1ccc(C(=O)N(C)c2c(C)noc2C)n1
",3.07076,0.720917606622,2.5783381926983817
"CNc1cc(C[C@H](NC(=O)C(C)C)c2cccc(C)c2)nc(C2CC2)n1
",3.76012,0.7727443446660001,3.0015402526907127
"O=C(CN1CC[NH+](C2CCCC2)CC1)NCCC1CCCCC1
",1.2161,0.7806592717890001,3.4349558363222514
"O=C1COc2ccccc2N1CCc1nc(C2CC2)n[nH]1
",1.6502,0.934137892182,2.5342264703691164
"Cc1cc(C)cc(C[S@@](=O)CC(=O)c2cccc(Br)c2)c1
",4.19754,0.715267914703,2.7780326329960907
"COc1cc(Cl)c(O)cc1NC(=O)c1cc(=O)oc2cc(OC(C)C)ccc12
",4.2001,0.5948942830889999,2.3251342179893357
"COc1cc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc(OC)c1OC
",3.154,0.436550737803,2.368986309888955
"CC(C)CN1C(N)=[NH+]C[C@@]1(C)c1ccc(O)cc1
",-0.0257,0.7245617469300001,3.9605407889049946
"O=C(NCCN1C(=O)CCC1=O)N[C@H]1CCN(CC(F)(F)F)C1
",0.0712,0.7155246251719999,2.9454384482887974
"CC(C)[C@@H](C)[NH2+][C@@H]1CCCN(Cc2ccccc2)C1=O
",1.7855,0.879956021583,3.6853677524758064
"COc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cc3Cl)n2)cc1
",4.27832,0.670789195669,1.9513172233513918
"O=[PH2][C@H](Cc1ccccc1)c1ccccc1
",3.7267,0.7104974271369999,2.8924682402120445
"O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
",3.2316,0.477957053519,2.0280233017275755
"Cc1ccccc1C[NH+]1CCC[C@H](C(=O)NCC(F)(F)F)C1
",1.46842,0.8752841953139999,4.098659218072241
"Nc1c(N(C(=O)/C=C/c2ccc3c(c2)OCO3)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
",2.8848,0.526183985625,2.6720039333148424
"O=[N+]([O-])c1ccccc1Sc1nnc(C2CC2)s1
",3.4749,0.618952563666,2.439067914679697
"Cc1ccc(NC(=O)Cn2c(CCNC(=O)C3CC3)nc3ccccc32)cc1
",3.05212,0.657746901627,1.9519542754318933
"C[C@@H](c1ccco1)N(C(=O)Nc1c(F)cc(F)cc1F)C1CC1
",4.4544,0.863619524599,2.9899483383986873
"Cc1ccc(-n2cc[nH+]c2N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
",2.83022,0.502223272413,2.8924707925259114
"CC(=O)N1CCC(CCC(=O)N2CCN(C3=[NH+]CC(C)(C)S3)CC2)CC1
",0.1313,0.7749762456579999,3.30573317755639
"COCCO[C@H](C)C(=O)N1C[C@@H](C)Cc2ccccc21
",2.2633,0.776620768781,3.000282312915367
"COC[C@H]1CCCN1C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]2[C@H]1O
",2.5879,0.731013592176,4.397892232546269
"CC(=O)Nc1cc(C(=O)NCc2ccc(C[NH+]3C[C@@H](C)C[C@@H](C)C3)cc2)ccc1F
",2.7749,0.679324073709,3.9281625921593264
"Cc1cccc2nnc(N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)n12
",3.54622,0.7483547282430001,2.235044874079046
"Cc1[nH]c(=O)sc1S(=O)(=O)NC1(CC(=O)[O-])CCC1
",-0.91418,0.764834685418,3.4003541742937475
"O=C(NC1CC1)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
",2.299,0.8302865522600001,2.46669201984248
"C[NH2+][C@H](Cc1ccccn1)C(C)(C)C
",1.232,0.7777010025069999,3.755639527056841
"COc1ccccc1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(C)ccc1OC
",2.96112,0.748703989422,3.752745356729896
"CCc1ccc(S(=O)(=O)N=C2S/C(=C/N(C)C)C(=O)N2CC)cc1
",2.292,0.7483190260889999,2.628029963753331
"O=c1ccc(-c2ccc(Br)cc2)nn1Cc1ccc(F)cc1
",3.8602,0.689212957269,1.8405717088351088
"CC(C)CC[C@](C)(CO)Nc1ccc(Cl)c(Br)c1
",4.7016,0.7549356976870001,3.065496381526658
"CCCCS[C@@H](C)C(=O)NCc1cn2cc(Cl)ccc2n1
",3.5257,0.773793086275,2.9399419977400534
"CS[C@H](C)CNC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",3.1232,0.8379853579690001,2.5896983397031756
"C[C@H](NC(=O)[C@@H]1C=C[C@@H]([NH3+])C1)c1ccc(C(F)(F)F)cc1
",2.0692,0.828479982577,3.924741260246595
"CCN(CC)C(=O)[C@@]12CC[C@@](C)(c3nc4ccc([N+](=O)[O-])cc4nc31)C2(C)C
",3.7355,0.5765283373960001,4.361641707530067
"COc1cc(NC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc(OC)c1
",4.3582,0.514954721809,2.861501451209147
"Cc1cc(N2CCCN(c3cc[nH+]c(C)c3)CC2)cc[nH+]1
",1.64834,0.847298998326,4.069510707443518
"Cc1ccc(CCNC(=O)CCc2nc(=O)c3c(C)c(C)sc3[nH]2)c(C)c1
",3.50978,0.668378012759,2.598071192607252
"CC[C@@](C)([NH3+])COC(=O)Nc1cccc2ccccc12
",2.7989,0.893562193022,3.0081298553217866
"COc1ccc(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)cc1
",2.38084,0.8730244503,2.6528302995144952
"CN(CCSCc1cccc(C(N)=O)c1)c1ccccc1
",3.1551,0.78794701061,2.0528743896629376
"CC[C@@H](C)[C@H](C(=O)NC[C@](C)(O)C(C)C)c1ccccc1
",3.3395,0.794362930847,3.3403052567763805
"Cc1cc(S(N)(=O)=O)cc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1C
",3.31494,0.661879069305,2.106071247705419
"CC[NH+](Cc1cccc(-c2nc(CCl)cs2)c1)CC(C)C
",3.6097,0.7508421823729999,3.876702362798724
"CC[NH+]1CCC[C@@H]1CN(C)C[C@H]([NH3+])c1ccc(C)cc1C
",0.58544,0.805299688267,5.116873369697943
"COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)o2)c1C
",4.273619999999998,0.352993673636,2.509072511626707
"O=C(C1=NNc2ccc(Cl)cc2S1(=O)=O)N1CCOCC1
",0.7115,0.833750098707,2.9589494874465103
"CCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(CC)nc32)cc1
",4.4237,0.350292791341,3.057119396152125
"CCCCn1nccc1NC(=O)c1ccc2c(c1)NC(=O)CS2
",2.9797,0.8747430782610001,2.4825097030437644
"Cc1nc(-c2cccnc2)ncc1S(=O)(=O)N1CCN(C(=O)c2ccncc2)CC1
",1.3887200000000002,0.629019101437,2.4551543547417687
"Cc1ccc([C@@H](C(=O)NCCNC(=O)c2ccccc2Cl)N(C)C)cc1
",2.79732,0.7289246874869999,2.4014037142291738
"COc1ccccc1N(CC(=O)NC1CC1)S(=O)(=O)c1ccc(F)cc1
",2.3082,0.8034964127390001,1.9993179510021228
"C[C@@H]1CCCC[C@H]1N(C)C(=O)[C@@H]1CCCN(C(N)=O)C1
",1.8142,0.844396671813,3.3264676714958883
"Cc1ccc(-c2nc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)cc1
",4.27902,0.5444980681889999,1.8918076908678447
"Cc1sc2nc(C[NH+]3CCC[C@H](Nc4ccccc4)C3)nc(N)c2c1C
",2.5497400000000003,0.6607226359089999,4.1251629190755015
"COC(=O)c1ccc(OC(=O)/C=C/C2CC2)c([N+](=O)[O-])c1
",2.253,0.271889066061,2.3546403815657726
"O=C(C[C@H]1C(=O)OCC[NH+]1Cc1ccccc1)Nc1cccc(F)c1
",1.1648,0.811457497779,3.8070575888654057
"O=C(C1CC1)N1CCC[C@H](CNc2ncc3c(n2)CCN3c2ccccc2)C1
",3.2313,0.853221911293,2.9244421352818346
"O=C/C(Br)=C/Cc1ccccc1
",2.7068,0.567907074828,2.6256682582404167
"Cc1ccc(-c2nc(C[NH+]3CCC(OCc4ccccn4)CC3)c(C)o2)cc1
",3.11754,0.706783903353,3.3266583889403365
"CC[C@@H](CNc1ccc([N+](=O)[O-])c2cccnc12)[NH+]1CCCC1
",2.0122,0.634833951277,4.1047414452917925
"Cc1nc(CC(=O)O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cs1
",3.58322,0.794749378388,2.6027748953312937
"C#CCN(C(=O)Nc1ccccc1F)[C@H]1CCS(=O)(=O)C1
",1.4799,0.868499421774,2.943408229813066
"CC[C@H](C)CS(=O)(=O)Cc1c(C)cc(C)c(C(C)=O)c1C
",3.77536,0.7290882709090001,3.1223031016079386
"CCN(CC1CC1)C(=O)Nc1ccc(N2CCCC2=O)cc1
",3.0772,0.8974222436839999,2.091115664879066
"CCOC(=O)c1cnc(SC)nc1Oc1ccc(Br)cc1C=O
",3.7425,0.308841977983,2.5381693402815277
"CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc1
",4.0717,0.7125723678329999,3.040210445850428
"CN1CC[NH+](C)C[C@H]1c1noc(CCCC[NH3+])n1
",-1.8646,0.642494693157,5.2464837696309035
"Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
",3.76392,0.636951798218,1.9566944262981172
"CCOC(=O)c1ccc(NS(=O)(=O)c2cc3[nH]c4c(c3cc2C)C(=O)CC(C)(C)C4)cc1
",4.60892,0.523688146668,2.5733757284099235
"CN(C)C(=O)CNc1cc(F)ccc1OC[C@H]1CCCO1
",1.8836,0.87614395469,2.649156339330668
"COc1ccccc1CC(=O)C(OC)OC
",1.4257,0.692574098924,2.2723184054182632
"O=C(CCS(=O)(=O)c1ccccn1)Nc1cccc(Cl)c1
",2.5375,0.91500369426,2.0253972058298224
"CC(C)(C)c1noc(CCC(=O)NC[C@@H](O)c2ccc(F)cc2)n1
",2.2886,0.846961096725,2.722725385398886
"CS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1
",4.1398,0.473239981148,2.185634083124201
"Cc1ccc2nc(NC(=O)c3c(C)nn(-c4ccccc4)c3-n3cccc3)sc2c1
",5.14184,0.426265759668,2.3942666056824877
"CC(C)Cc1ccc(C[NH2+]CCc2cccnc2)cc1
",2.5862,0.7673174359899999,2.9064033285479365
"CC1(C)CC[C@H](CNC(=O)[C@@H]2CCOC2)c2ccccc21
",2.9943,0.918348489924,3.2173768961978566
"CC[NH+](CC)[C@@H]1CCN(CC(=O)N2[C@@H](C)CCC[C@H]2C)C1
",0.7749,0.8251828235449999,4.462064881634283
"COc1ccc(NC(=O)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1
",-0.1845,0.69763145685,3.6435293315653063
"CCCSCc1noc([C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)n1
",2.6699,0.84548406716,4.6095117677386295
"CC(C)(C)OCc1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)cc1
",5.0076,0.7093024553499999,3.12689801638956
"C[C@H](C#N)CN(C)S(=O)(=O)c1ccc(Cl)nc1
",1.51518,0.78710513526,2.9397634989137615
"Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)N1CCOCC1
",1.7052200000000002,0.8606122973039999,2.919041428193633
"O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCC1=NC=N[C@@H]12)c1ccc2c(c1)OCO2
",0.9362,0.662474305205,4.623600495335576
"CCn1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccncc1
",2.8531,0.7741224504340001,2.705785373237136
"CCOc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2OC)cc1
",4.5558,0.570466297542,2.0225970510803433
"C[C@@H](c1ccccc1F)[NH+](C)Cc1ccc(Br)cc1N
",2.9463,0.817739690624,3.855279211017264
"C[C@H](NC(=O)CNC(=O)N1CCc2ccccc2C1)c1ccncc1
",2.0267,0.899981251871,2.5759004609421563
"O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl
",2.737,0.734166257678,2.0842912522637747
"Cc1nc2ccc(NC(=O)NC3CCN(c4cccc[nH+]4)CC3)cc2o1
",2.7408200000000003,0.7550619034649999,3.1947321210426085
"COc1ccc(/C=C\C(=O)N2CCN(c3nccn3-c3ccc(C)cc3)CC2)cc1OC
",3.5599199999999995,0.544274388765,2.3462067256735293
"Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1
",2.09982,0.7334103639149999,2.2866726468760716
"CC[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1NC
",3.523,0.8499425822679999,2.7244641493296644
"CCn1c(=O)n(CC(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c2ccccc21
",0.1488,0.851704300879,4.3342285318615135
"COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H]1c1cccc(OC)c1
",3.0691,0.7356108125220001,2.693564416986112
"CC[NH+]1CCC[C@H]1C[NH2+][C@@H]1CCOC2(CCC2)C1
",-0.2813,0.7346219759029999,6.389940023365375
"CSc1ccccc1NC(=O)CC[NH+]1CCC2(CC1)OCCO2
",1.1589,0.801930725573,4.0326951975097245
"O=C(CSc1ccccc1)N/N=C/c1ccc2ccccc2c1
",4.0822,0.420817209475,1.8933617186751908
"CN(C[C@H]1CCCCO1)C(=O)c1cc2ccccc2c(=O)[nH]1
",2.1692,0.947739089744,2.7004659885456768
"CC(C)(CNC(=O)NCc1cc(Br)cs1)c1ccncc1
",3.6826,0.822905496719,2.5127489659341258
"C[C@H](CNc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc2ccccc2c1
",3.5269,0.467425570192,2.5405069679800505
"O=C(C1CCCC1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1
",4.5561,0.711484719193,3.0402071573248133
"O=C([O-])c1ccncc1-c1ccc(F)cc1F
",1.3903,0.796865146252,2.578231229958396
"CS(=O)(=O)[C@H]1CCC[C@@]1(O)C1(C[NH3+])Cc2ccccc2C1
",0.3417,0.8636416308930001,4.267904880282736
"Cc1[nH+]cn(C[C@H](C)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)c1C
",2.52094,0.814105968587,3.7432237231181937
"C[NH+](Cc1cc(-c2ccccc2)no1)CC1CC[NH2+]CC1
",0.3297,0.8513959905159999,4.647867535023983
"Cc1cnc(-c2cccc(NC(=O)N3CCC[NH+](C(C)C)CC3)c2)o1
",2.18092,0.9006676501,3.812663949566208
"C/C=C/C=C/C(=O)NCc1ccccc1NS(=O)(=O)c1ccccc1
",3.2359,0.581330588784,2.2300713878559506
"COC(=O)c1ccc(C)c(NC(=O)C(=O)NC2CCCC2)c1
",1.77892,0.663055721016,1.8989980104023925
"Cc1ccsc1C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-]
",0.86792,0.799005555139,3.2192690479862986
"CCOC[C@@H]1CC[NH+](Cc2ccccn2)C1
",0.5229,0.800151488512,4.486118985156573
"O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(OCc2ccccc2)cc1
",4.7218,0.6900569265690001,2.1071007695303283
"C#CCN(CC(=O)[O-])C(=O)c1nc(CC)n[n-]1
",-2.1785,0.569771811034,4.6838241069241695
"CCOc1ccc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc1
",4.3658,0.587819386444,2.3849911495101037
"Cc1n[nH]c2ncc(C(=O)N3CCOC[C@@H]3C3CC3)cc12
",1.51732,0.916895131066,3.2295366913515284
"O=C1CC[C@H](C(=O)N2CCC(c3ccncc3)CC2)CN1CCN1CCOCC1
",1.3584,0.7548225074889999,2.9099645535265566
"Cc1cc(CS(=O)(=O)Nc2ccnn2Cc2cccnc2)no1
",1.56472,0.740873222372,2.6459383743724345
"Cc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1
",3.2177,0.8283671123019999,2.7301022042500223
"C[C@H](CS)CSCc1ccco1
",3.0787,0.728122015024,3.2427147680738013
"Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4ccccc4)C3)C2=O)c1
",3.64992,0.814075962823,3.0184072516057334
"C[C@H]1CCc2sc(C(=O)NNC(=O)c3ccc(S(C)(=O)=O)cc3)cc2C1
",2.3512,0.785278511471,2.7028960219214806
"CC(C)OCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@@H](C)N2C1=O
",0.0942,0.4506149019470001,4.348169155676995
"Cc1ccc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c1
",3.4716400000000003,0.713816193283,2.59198142360977
"C[C@@H](C[C@@H](O)c1cccs1)NC(=O)c1cc2ccccc2[nH]1
",3.4714,0.660235886947,3.0488802593260687
"N#[N+]c1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12
",4.17148,0.541023708331,2.7590395467294897
"C[C@H](Cc1ccco1)NC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",0.1835,0.762981758933,4.477107028716807
"CC(=O)c1cccc(OS(=O)(=O)c2cccc(C#N)c2)c1
",2.52858,0.638662615928,2.056577837938802
"CN(C(=O)Cn1ncc2c1-c1ccccc1OC2)c1cccc(C(F)(F)F)c1
",4.1243,0.653371380661,2.557896736483501
"COc1cc(C#N)ccc1OCCCC(=O)N1CCOc2ccccc21
",3.15148,0.736681449998,2.19167872023289
"O=C1CCCC(=O)N1CC1(CS)CCCC1
",2.0157,0.609076967336,2.8661392445791005
"NC(=O)CN1C(=O)/C(=C2/SC(=S)N(C3CCCCC3)C2=O)c2ccccc21
",2.4226,0.621191201211,2.5668296055627184
"CCOC(=O)C(=O)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)CC1
",0.7527,0.583105363632,3.1105857610802303
"N#Cc1ccnc(N2CCC[C@H]2CO)c1
",0.91438,0.7875183405249999,2.8336719678985887
"Cc1cc(OCC(=O)Nc2ccc3c(c2)OCCCO3)ccc1C(C)C
",4.2972199999999985,0.833044454851,2.076746537280709
"CCN[C@]1(C(N)=O)CC[C@@H]([NH+]2CC[C@H]([NH+](CC)CC)C2)C1
",-2.0456,0.464484559547,6.080316942085755
"CCOC(=O)[C@]1(N)CC[C@H]([NH+](C)[C@@H](C)C(C)C)C1
",0.3587,0.714858296715,4.978388296152753
"CCN1C(=O)c2cccc3cc(S(=O)(=O)NCC(=O)[O-])cc(c23)C1=O
",-0.5161,0.743620493879,2.7251415076698557
"COc1ccc(S[C@H](C)C(=O)N(C)c2cccnc2N(C)C)cc1
",3.2998,0.7388094788130001,2.8444288819023846
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
",5.1268,0.362366616809,2.166794871701065
"COc1ccc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)cc1
",2.7387,0.696244678661,2.361463398391745
"C[NH2+][C@H](C)c1ccn(CC(=O)NC(C)(C)C)c1
",0.657,0.809467768616,4.014914268144532
"O=C(c1ccccc1C[NH+]1CCC1)C1CCCC1
",1.8481,0.8073319466940001,3.2802781478854053
"CC[NH+](Cc1nnc(-c2ccccc2)o1)C[C@H]1COc2ccccc2O1
",1.9814,0.7389418841500001,3.807291286707867
"Cc1ccc(NC(=O)NCC2CC[NH+](CCc3ccc(F)cc3)CC2)cc1F
",2.9323200000000003,0.693892350009,3.1278129292780488
"Cc1ccc2oc(N/C(N)=N/C(=O)Nc3cccc(Cl)c3)nc2c1
",3.74832,0.471036554519,2.4986785053474847
"COc1ccc([C@@H]([NH3+])[C@H]2CCO[C@@H]2C)c(OC)c1
",1.4118,0.890387279536,3.95620710629217
"O=C(CNC(=O)Cc1ccc[nH]1)NCCc1ccccc1
",1.0323,0.720482271593,2.079173759145915
"CCCC[NH+](C)Cn1c(=O)oc2ccccc21
",0.8668,0.8478498006309999,3.812205229682992
"CC(=O)c1ccc(N2CCN(CC(=O)N3CCNC3=O)CC2)c(F)c1
",0.7021,0.8254651532780001,2.271231016396424
"CCC1(CC)CCN(c2ncccc2C[NH2+]C(C)(C)C)C1
",2.96,0.8955176584160001,3.4885709413870765
"COc1ccc(Cl)cc1NC(=O)N1CCn2cccc2[C@@H]1C
",3.7588,0.888972117536,2.7120299020515244
"C[C@@](O)(CNC(=O)Nc1cnc(-c2ccccc2)s1)c1cccs1
",3.9008,0.625384523514,3.125883700996333
"O=C1CCC(=O)N1CCNC(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",2.3355,0.849097239281,2.703447639615259
"COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1
",1.8283,0.745318002331,2.044308928484334
"CCCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)cc1
",4.64392,0.40146367658,2.9429564447607732
"CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2c(cc1C#N)CCCC2
",3.72878,0.788870879029,3.1496602737655284
"C[NH+](C)[C@@H](CNC(=O)NC[C@@H]1COc2ccccc2O1)Cc1ccccc1
",0.8814,0.688504980361,3.6320187050593287
"CON(C)CC(=O)N(C)Cc1cc(Cl)cc(Cl)c1
",2.445,0.7809218782430001,2.548534656761147
"O=C(c1ccoc1)N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
",2.9028,0.8294755141050001,2.3331850216027554
"Cc1ccc(CNC(=O)C[S@@](=O)Cc2ncc(Cl)n2C)cc1F
",2.08612,0.864177330233,3.1505659208162697
"C[C@@H]1Cc2ccccc2N1CCC(=O)N(C)CCC(N)=S
",1.9623,0.8209008586300001,2.864053057399273
"CCOC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1
",3.47174,0.788599513702,2.4365467102565765
"CC1(C)C[C@]2(C=CC(=O)CC2)CCO1
",2.4809,0.5913676098349999,4.2953340648089595
"CC(C)C(=O)Nc1ccc(N[C@@H](C)C(=O)NC(=O)NCc2ccccc2)cc1
",3.1075,0.583652096341,2.381897006114567
"COc1ccccc1[C@@H](N[C@@H](C)c1cnc(C)s1)c1ccccn1
",4.2953199999999985,0.697458314579,3.1971110630332964
"COC(=O)[C@]1(CC(=O)N2CCOCC2)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccc(F)cc1
",1.5398,0.538425427868,4.451710871157075
"Cc1ccc(C(=O)N2CCO[C@@H](c3cccc(C(F)(F)F)c3)C2)s1
",4.28902,0.7712893178460001,2.791693165380101
"COc1cc2nc(NC(=O)[C@@H](C)Oc3ccccc3)sc2cc1OC
",3.7195,0.706621160423,2.3926453146799656
"CCOC(=O)CCC(=O)N[C@H]1CCCC1(C)C
",2.0246,0.752832967568,2.819456943729815
"C#CCn1/c(=N\C(=O)c2cc(C)n(C)n2)sc2cc(S(N)(=O)=O)ccc21
",0.76642,0.677762337288,2.8846017538190227
"Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc([O-])c3c(n2)CCC3)n1
",1.85894,0.73122909126,2.7813665831242016
"CCc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)n(C)c12
",3.7254,0.648764069123,2.4736132799253396
"C[C@@H](Sc1nnnn1C)C(=O)Nc1ccccc1Br
",2.0919,0.865293339569,2.553979590641264
"O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)Cc1ccco1
",3.2822,0.533755758143,2.2287055551049657
"CC[NH+]1CCCC[C@@H]1C(=O)N1CCOc2ccc([C@H](O)C3CCCCC3)cc2C1
",2.4786,0.814367635713,4.321054030392911
"O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",3.1256,0.672218559693,1.9074406215857405
"CC(=O)Nc1ccc(C)cc1OCc1ccccc1C#N
",3.4041,0.914504589764,1.9020983792326918
"COc1ccccc1NC(=O)NCCn1nc(-c2ccccc2)n(C)c1=O
",2.0791,0.70092409731,2.0995389488510074
"COc1ccccc1CN(C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)C1CC[NH+](C)CC1
",1.9131,0.823917508058,5.038959214760372
"CC(=O)N1CCN(C(=O)c2cccc(N)c2O)CC1
",0.2787,0.575818310253,2.018314919855877
"COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC
",2.0741,0.658462216009,2.312842037953951
"[NH3+]C[C@@H]1CCCC[C@H]1[NH+]1CCCCC1
",-0.1441,0.63841348013,5.55450551248972
"COc1ccccc1OCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1
",2.61,0.571374471937,2.4563087377058133
"CC[C@H](C)[C@@H](O)CNC(=O)C(=O)Nc1cccc([S@](C)=O)c1
",0.8857,0.6868470539720001,3.425767308673453
"Cc1ccc(-n2cnnn2)cc1NC(=O)NCc1nnc2n1CCC2
",0.8301200000000001,0.738860971719,2.546575577588655
"C[C@@H](c1ccncc1)N(C)C(=O)NCCn1cccc1
",2.2857,0.90921301984,2.9065006476873148
"C[S@](=O)Cc1cccc(C(=O)Nc2ccc(OC(F)F)c(F)c2)c1
",3.5579,0.8394375763580001,2.672239371412873
"C[C@H](N(C)c1cc2c(cc1Br)[C@H](N)C(=O)N2)C(C)(C)C
",3.2718,0.85424537808,3.8012798403878936
"CC(C)NC(=O)/C(C#N)=C(/[O-])[C@H]1C[C@@H]1c1ccc(C(C)C)cc1
",2.57608,0.514451588181,3.615474413503789
"Cc1ccc(C(=O)NNC(=O)C(C)(C)CC(C)C)s1
",2.8898200000000003,0.827540809971,2.5564698666014394
"COC[C@@H](C)CNC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",-0.4283,0.631740430092,4.562448453888412
"CC1(C)CCC[C@H]1n1c(CO)c[nH]c1=S
",2.78919,0.756677541182,3.7203345011679287
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2)cc1
",3.61832,0.582836679977,2.7698046528525406
"COc1cc(C(=O)N(C)C)ccc1NC(=O)Cc1ccccc1C
",2.88662,0.911613541187,1.8132432935005076
"O=C(Nc1cc([N+](=O)[O-])ccc1F)[C@@H]1CCCN1C(=O)OCC(F)(F)F
",2.8357,0.489000959617,2.7587769559874147
"COc1ccc(OCC(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(O)cc2)cc1
",3.0775,0.561021294543,2.7759749681259045
"CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
",1.8582,0.571181056215,2.202193126649432
"C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl
",2.6091,0.76778243265,2.6517869469429685
"Cc1ccc2sc(N(CC[NH+](C)C)C(=O)CSc3ccc(F)cc3)nc2c1C
",3.3220400000000003,0.5876572864999999,3.1217016275028997
"O=C(COc1ccccc1Cl)Nc1ccc(I)cc1
",3.9621,0.778823118571,1.6611694563450286
"CO[C@@]1(C)C[C@@H](NC(=O)c2cc(Cl)sc2Cl)C1(C)C
",3.9883,0.881701342746,3.8433469885209717
"CN(CC#CCNC(=O)CSC1CCCC1)Cc1ccccc1
",2.9138,0.773693315084,2.542890174810804
"CCc1nn(C)cc1NC(=O)N(CC)[C@@H](C)c1cc2ccccc2o1
",4.3437,0.719651481604,3.1470180433597363
"CN(CCOCC1CC1)c1ccc2nnc(C(F)(F)F)n2n1
",2.0059,0.767194146583,2.8231402550429987
"FC(F)(F)c1ccccc1CN(Cc1cnc[nH]1)C1CCCC1
",4.3733,0.8482260879719999,2.4547985142325754
"CCCS(=O)(=O)CC(=O)Nc1c(C)cccc1C(C)C
",2.88172,0.87091779874,2.184973850543832
"CCc1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
",3.6811,0.583649465459,2.1062874936216645
"O[C@H](C[C@H]1COCCN1Cc1cnc2cnccn12)c1ccccc1
",2.0538,0.7749162536900001,3.4660975057053225
"C[C@H](CNC(=O)NCc1ccoc1)[NH+]1CCc2sccc2C1
",1.17,0.784152234878,4.433559517567828
"C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc([S@@](=O)C(F)(F)F)cc2)C1
",2.511,0.821312037171,3.274489452536772
"N#Cc1c(SCc2ccccc2)sc2c([O-])cc(=O)[nH]c12
",2.82718,0.748891484488,3.047425158893708
"COC(=O)Nc1ccc(OC(=O)c2cc(C)n(-c3ccccc3)n2)cc1
",3.5782199999999995,0.559687013815,2.034253813787984
"CC(=O)Nc1ccc(F)c(C(=O)Nc2ccccc2Br)c1
",3.7989,0.857044772625,1.737922930776996
"C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
",3.0993,0.6076852192409999,2.89923862895208
"C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCN(C2CCCCC2)C1=O
",2.0621,0.8471470042839999,4.263772335108139
"O=C1[C@H]2CCCCN2C(=O)CN1CCc1cccc(F)c1
",1.5915,0.855546562184,2.631454383659221
"CN(CCOc1ccc(Cl)cc1)C(=O)CCc1cccnc1
",3.205,0.775163373177,1.913472807736209
"COc1ccc(C[NH2+]Cc2csc(Br)c2)cc1OC
",2.7914,0.870079443572,3.156836123011696
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nnc[nH]2)cc1OC
",2.9269,0.5195835217539999,2.5292440424003466
"CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1
",4.0087,0.7669950940320001,3.00452183859443
"Cc1ccncc1NC(=O)/C=C/SCc1ccco1
",3.3686199999999995,0.8330601271879999,2.7034802721958466
"COc1cc(-c2nc(-c3ccc(O)c([N+](=O)[O-])c3)n[nH]2)cc(OC)c1OC
",2.7783,0.495470089615,2.4189628849149454
"O=C(Nc1ccccc1-c1cc(F)c(F)c(F)c1)c1ccnnc1
",3.8132,0.720654632368,2.250518776840698
"C[C@@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cn2)CN1c1ccccc1
",3.0691,0.685282762944,3.055576962622772
"CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc2ccccc2n(C)c1=O
",3.1009,0.371305726247,3.474202888458993
"Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)Cc2cccc3ccccc23)CC1
",4.53364,0.462027525541,2.2281751418996585
"CCn1nc(C)c(CNC(=O)c2nn(CC)c3ccc(Cl)cc3c2=O)c1C
",2.83304,0.7243220560770001,2.4703594337714936
"COc1ccc(S(=O)(=O)Cc2nc(-c3ccccc3C)no2)cc1
",3.02752,0.6996571335609999,2.03477126552848
"C[C@H](NCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1Cl
",3.4659,0.796139762122,2.3924544065368654
"COc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3N3CCCN23)cc1
",3.5376,0.678799502615,3.531790012703281
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1
",3.0038,0.454648301013,2.6631587292192087
"Cc1ccccc1-c1cc2n(C)c(C)c(CCC(=O)NCc3ccc(Br)cc3)c(=O)n2n1
",4.32834,0.416911549982,2.5244155885497825
"Cc1ccc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)c(C)c1
",4.37324,0.665430557139,2.059840163021452
"CCc1noc(CCCC(=O)Nc2ccc3c(c2)CC(=O)N3)n1
",2.088,0.8541705872300001,2.380056556190617
"C[C@H]1CCN(C(=O)c2ccccc2OCC[NH+](C)C)C[C@@H]1O
",0.0528,0.830740097574,3.770979772927221
"CC[C@@H](c1ccccc1)[S@](=O)Cc1csc(COC)n1
",3.6895,0.761277873267,3.4917824719668413
"Cn1c(=O)n(CCC(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)NC3CC3)ccc21
",0.1534,0.733962138812,2.3713781907519937
"CC(C)Oc1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cn1
",3.9159,0.6951541530930001,2.3214259618380217
"C=CC[NH2+]Cc1ccc(C)o1
",0.83742,0.510485220562,4.11728321470914
"C=C[C@H](C)[NH2+]Cc1ncc(-c2ccccc2)s1
",2.448,0.8053014324109999,3.7891062304679206
"CC(=O)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
",3.9161,0.869799762019,1.7202276850617473
"CCCCN(C)C(=O)c1ccccc1S(=O)(=O)[N-]c1cc(C)ccc1F
",4.40032,0.687425026698,2.995831222941451
"CCS(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1
",0.8262,0.913364366255,2.0568372033406033
"CSc1ccccc1NC(=O)[C@@H](C)Oc1cccc(C=O)c1
",3.627,0.636268005737,2.4585291576346524
"C/C=C(/C)C(=O)N1CC[NH+](C)Cc2ccccc21
",1.0141,0.7442763123899999,4.166646496911273
"CCCCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F
",1.6533,0.7152268991930001,2.731943480572029
"COCc1nc(C[NH+]2C[C@H]3CC=C(C)C[C@H]3C2)no1
",0.5870000000000001,0.823975918624,5.0382564839646315
"O=C(NC[C@H]1CCC[C@@H]1O)C(=O)Nc1cc(F)cc(F)c1
",1.1805,0.742374385901,2.947545198585125
"Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccco2)C1=O
",4.06562,0.6250189825069999,3.03378942869991
"CCN(C(=O)C[S@@](=O)Cc1nc(C)cs1)c1ccccc1
",2.75332,0.8170596178890001,3.0622457787048525
"NC(=S)c1ccc(C(=O)Nc2ccccc2)cc1
",2.5731,0.827919546342,1.466943027801868
"CCc1ccc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)cc1
",3.6761,0.556522873987,2.3034454884652416
"O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F
",2.9102,0.935298884979,1.6768194515042578
"COc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1
",1.4099,0.851945125651,1.7737272639229058
"COc1ccc2[nH]cc(CCNC(=O)C3CCN(c4ncnc5[nH]cnc45)CC3)c2c1
",2.4181,0.442560477596,2.640267524396988
"CNC(=O)Cn1c(-c2ccccc2)nn(-c2ccccc2Cl)c1=O
",2.1004,0.792295714775,2.1472162881529133
"CC(C)C(=O)N[C@@H](C)c1nnc2n1CC[NH+](Cc1ccc(F)cc1)CC2
",0.8916,0.845173478701,4.1664964322472615
"[NH3+][C@@H](CCc1ccccc1)c1cscc1Br
",3.4264,0.876857387394,3.491539506133911
"COc1cc(CN2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)cc(OC)c1O
",1.6886,0.8560752951520001,4.140095833719143
"Cc1cccc(C)c1OC1CCN(Cc2cnc(N3CCOCC3)nc2)CC1
",2.97344,0.7847076231990001,2.3981015409103184
"O=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1
",2.5634,0.574125146708,2.6924770327573797
"CCc1nn(C)c(Cl)c1CNc1cc(-c2nnco2)ccc1C
",3.60642,0.7535803510410001,2.7261904238614063
"NC(=O)[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc2cccnc12
",2.4004,0.8117074334540001,2.8895887830052533
"CC(C)(C)n1nccc1NC(=O)C(=O)N[C@@H]1CCCCC[C@@H]1CO
",1.634,0.582214834063,3.4429650308046567
"Cc1n[nH]c2cc(NC(=O)CCc3ccncc3)ccc12
",2.8376200000000003,0.7662384172579999,2.1801235699908066
"CC(=O)c1sc(NC(=O)c2cccn2C)nc1-c1ccccc1
",3.6035,0.726629273064,2.1942723173525334
"C[NH2+][C@@]1(CO)CC[C@@H](OCCC(C)(C)C)C1
",0.916,0.748503515421,4.639970033761603
"Cc1csc([C@@H](NC(=O)N2CCC[C@@H]2c2cccc(C)c2C)C2CC2)n1
",5.06616,0.784809427089,3.2902112899922558
"CC(C)C[C@@H](CNC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)[O-]
",-0.6604,0.701235746217,3.672576574785571
"COc1ccc(N2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)c(OC)c1
",3.6503,0.819706589614,2.168872335077742
"C[C@@H](OC(=O)c1ccc(N2CCOCC2)c(F)c1)C1CCOCC1
",2.6342,0.7880720536570001,2.797452931765564
"CC[NH+](Cc1cccc(Cl)n1)C1CCCC1
",2.0824,0.8002165907,4.24152545931117
"Cc1noc(C)c1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
",2.4689400000000004,0.8992637852299998,2.22906979778773
"CN(C[C@@H]1CCCC[NH2+]1)C(=O)c1cccc2c1OCCO2
",0.6457,0.905418374604,3.847773173066535
"COc1cc(C(=O)NCc2cnn(C)c2)cc(OC)c1OC(F)F
",1.9687,0.8378881934710001,2.263478258535473
"Cc1cc(-c2ccccc2)nc(SCC(=O)NCc2ccco2)n1
",3.45352,0.538449123162,2.084977419374633
"CCc1noc(-c2ccc(C)c(NC(=O)N(C)Cc3nnc(C)n3C)c2)n1
",2.70824,0.738364807238,2.5834238079918665
"Cc1cc(C)n(CC2CCN(C(=O)c3ccc4nnnn4c3)CC2)n1
",1.49004,0.729053111329,2.6437050823304884
"CCO[C@H]1C[C@H]1C(=O)N[C@@H](CO)c1ccc(CC)cc1
",1.8236,0.804531285757,3.2215257833840014
"N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(Cc5cccnc5)C(=O)[C@@H]34)[C@H]12
",2.15418,0.6784147413349999,4.830782999124292
"C[NH+](C)[C@H](CNC(=O)C(=O)NCc1ccc(Cl)cc1)c1ccco1
",0.5512,0.6789466803990001,3.4265000540138555
"CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(C)=O
",3.7142,0.8364243112440001,3.1079173631239616
"Cc1cscc1C[NH2+][C@H]1CS[C@H](C)C1
",2.01392,0.841287791335,5.208921553765517
"CCC[C@@H](C)C(=O)N(c1ccc(C[NH3+])cc1)C1CC1
",2.3601,0.840046783327,3.39299195527228
"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)CCc2c[nH]c3ccccc23)C1
",4.0709,0.763820562476,3.940364359095693
"Cc1ccc(OCC#CCNC(=O)Cc2c[nH]c3ccccc23)cn1
",2.61242,0.703377875034,2.4775249980312264
"C[C@H]1C[NH+]2CCC[C@@H]2CN1Cc1ccc(C[NH3+])cn1
",-0.9251,0.775912852304,5.379712707740857
"CCC[NH+](C)CC[C@@H]1CCC[C@]1([NH2+]C)C(=O)[O-]
",-2.2168,0.564624498362,6.234128576522084
"CC(C)(C)c1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1
",3.0779,0.77918054119,2.064581828100236
"Cc1nc2c(c(C)c1CC(=O)OC[C@H]1CC=CC[C@@H]1C)c(=O)[nH]n2C
",2.56644,0.682105759098,3.772012438363734
"Cc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)c(C)c1
",3.40276,0.90384010903,3.2708042241330784
"COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Cl)[NH2+]1
",2.5718,0.702179408235,3.7859237720633967
"C[C@H](Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccccc1Cl
",3.8248,0.630547410867,2.7374862682108105
"CCC(=O)N1CCC([NH+]2CCN(c3ncc(Cl)cc3Cl)CC2)CC1
",1.4943,0.882904950697,3.633725111682327
"COC(=O)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1C
",2.72152,0.873964796733,1.850093357186756
"CC[C@@](C)(NC(=O)Cc1csc(-c2cnccn2)n1)C(=O)OC
",1.6005,0.8136212420669999,3.0719887573547315
"C[C@@H]1CCC[C@@]1(C[NH2+]C1CC1)c1ccccc1Br
",3.2327,0.8654309765449999,4.290224946101493
"NC(=O)C1CC[NH+]([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1
",2.2794,0.42540788287,4.0851754867084455
"Cc1sc2ncnc(Sc3nnc(-c4ccccc4)o3)c2c1C
",4.50934,0.488975361587,2.4043191070725705
"O=C(CC1CCC1)Nc1ccc(N2CCNC2=O)cc1
",2.3449,0.8851543837770001,2.054602435067551
"CC(C)N(C[C@@H]1C[C@H]1C)C(=O)NCCS(=O)(=O)c1ccccc1
",2.5363,0.829217181968,3.0439855797568907
"COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc1
",4.1946,0.677477750115,3.3530929403753458
"CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC[C@H]2C)c1C
",3.14184,0.836336887392,2.7531769098272587
"COc1ccc([C@@H](O)[C@H](C)NC(=O)C[C@H](C)c2cccc(F)c2)cc1
",3.5662,0.7869693564200001,2.9942152375471327
"CC1CC[NH+](Cc2ccccc2CNC(=O)C=C2CCSCC2)CC1
",2.571,0.790690515868,3.8719806355443978
"Nc1ccc(-c2ncc(-c3cccc(Cl)c3)cn2)cc1
",4.0462,0.694957591908,1.890766458521412
"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2c2nc(-c3ccc(Br)cc3)no2)cc1
",3.85992,0.566154040603,2.8554623195742312
"COc1cccc2cc(C[NH+](C)[C@@H](C)c3cccc(S(N)(=O)=O)c3)oc12
",1.8647,0.6929590265919999,3.849330072921655
"O=C(c1cc(F)c(F)cc1Cl)n1nnc2ccccc21
",3.0514,0.640491915735,2.1862053558309977
"CN[C@]1(C#N)CCC[C@H]1CCOC1CCCCCC1
",3.3977800000000005,0.758707642704,3.744161450059434
"COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1
",3.3253,0.910898213658,1.9055260091679376
"O=C(NCCCn1nc2ccccn2c1=O)c1cc(F)c(Cl)cc1Cl
",2.762,0.541306176299,2.344700686726094
"Cc1nc(C2CCN(C(=O)Nc3ccc([S@@](C)=O)c(F)c3)CC2)no1
",2.66602,0.8986745657459999,3.1300268345685285
"C[NH+](C)C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1c1ccnc(N2CCCC2)n1
",1.7151,0.804658537453,3.9505051018281545
"CCO[C@H]1C[C@@H]([O-])C12CC[NH+](Cc1cc[nH]c1)CC2
",-0.2825,0.812794346577,5.927049136363407
"CCOC(=O)NC1=c2c(OC)cccc2=[NH+][C@H]1C(=O)OC
",-2.1951,0.653149139362,3.9666986807414486
"C[C@@H]1C[C@@H](c2ccccc2F)[NH+](Cc2ccc(C#N)o2)C1
",2.45638,0.940417479854,4.691882069963193
"CCCN1CCO[C@H](c2nc(CC(=O)[O-])cs2)C1
",0.2188,0.783623693096,3.5036723430651198
"C[C@@H](C[NH+]1CCCCC1)NC(=O)CCc1nncn1-c1ccccc1
",0.7734,0.794273040283,3.8841479846513223
"CC[NH+]1CCC(CCNC(=O)NCCc2c(C)[nH]c3ccccc23)CC1
",2.02292,0.604929637025,3.3529094894636615
"CS(=O)(=O)c1ccc(NC2CCCC2)c(S(C)(=O)=O)c1
",1.8481,0.922446248467,2.156297846673489
"COc1ccc(CNC(=O)Cc2c(C)c3ccc(O)c(O)c3oc2=O)cc1
",2.38012,0.470872576447,2.2459339618380203
"C[NH2+][C@H](C)c1cc(F)ccc1N1C[C@H]2CCC[NH+]2C[C@H]1C
",0.3357,0.843650698904,5.5815290762403205
"Cc1cc(F)cc(C(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)c1
",3.97362,0.8350232650399999,2.329644608099345
"CCCC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1
",3.7788,0.6342484124059999,3.134304813315296
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1ccccc1OCC1CC1
",3.8951,0.735644979562,2.666366417895801
"O=S(=O)(c1ccccc1)N1CCC[NH+](Cc2ccc(-c3cccnc3)o2)CC1
",1.8211,0.7168627469200001,3.6039049870641975
"CCOc1ccccc1NCCn1nc2ccccn2c1=O
",2.0068,0.7598076543119999,2.17808465526368
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(N2CCCCC2)cc1
",3.2714,0.8870860676719999,2.458157860315845
"Cc1ccc2[nH]c(-c3ccccc3NC(=O)c3cccs3)nc2c1
",4.852119999999998,0.5382624294489999,2.080249946847161
"CN(CC(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1
",3.18338,0.929514066589,2.227033247296648
"O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12
",4.2341,0.554855015988,4.255282938576864
"CCC[NH+]1CCN(c2ccccc2C[NH+](C)CC(C)(C)O)CC1
",-0.4129,0.661753337202,4.913274093893191
"N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1
",2.07918,0.932524048331,2.8191664053828767
"CC[C@@H](CCO)CNS(=O)(=O)c1cc(N)cc(F)c1F
",1.2339,0.6685617740199999,3.0412615368478058
"Cc1nnsc1C(=O)N[C@H]1CCC[NH+](C2CCCCCC2)C1
",1.3464200000000002,0.8346600297869999,4.438554950260135
"Cn1ncc2c([O-])nc(C[NH+]3CCCN(c4ccccc4)CC3)nc21
",-0.2679,0.736172486588,4.249365898244578
"CN(Cc1ccccc1OC(F)(F)F)C(=O)NC1CC[NH+](C)CC1
",1.4037,0.874939430986,3.3706314053886186
"c1ccc(CN2CCCC3(C[NH2+]C3)C2)cc1
",0.8458,0.790446362976,3.3515860798192456
"CCc1ccc([C@H](C)C(=O)N2CCN(c3nc(C)ns3)CC2)cc1
",2.86122,0.849272556374,2.8076032957238564
"c1ccc2c(c1)OCC[C@H]2Nc1cnccn1
",2.4123,0.855553284886,2.6963750826241686
"O=C(c1c[nH]c(=O)cn1)N(CC1CC[NH+](C2CCCC2)CC1)C[C@H]1CCCO1
",0.6286,0.7617030501279999,4.283016619334367
"CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccccc1Cl
",3.1630000000000003,0.764233234611,2.6939435438689507
"Cc1ccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)s1
",2.54152,0.648951289701,2.1354618187252186
"O=S(=O)(N[C@@H]1CC[NH+]2CCCC[C@H]12)c1ccc(F)c(F)c1
",0.4528,0.868318286241,4.49742003606489
"COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
",2.5665,0.5944506797670001,2.2697524037789147
"O=C(CCS(=O)(=O)C1CCCC1)N1CCc2c1cccc2[N+](=O)[O-]
",2.2314,0.599233264069,2.6570298189153903
"CCc1ccc(-n2nc3cc(C)c(NC(=O)C(F)(F)F)cc3n2)cc1
",3.79212,0.7596885160860001,2.346216453567948
"CC1(Cc2ccc(Cl)s2)C[NH2+]C1
",1.5273,0.7565081539849999,3.996485617351894
"CCC[C@H](C)N1C[C@H](C(=O)Nc2ccc(CNC(N)=O)cc2)CC1=O
",1.8305,0.706003657481,2.896223140704871
"O=C1c2ccccc2C(=O)N1C[C@H](c1ccco1)[NH+]1CCCCC1
",1.6857,0.877517512809,3.829984446337949
"O=C(Cc1nccs1)c1ccc(F)c(Cl)c1
",3.361,0.772594833194,2.1849546291944857
"CC(C)CNC(=O)[C@H](C)[NH+]1CC[C@@H](CC(C)C)C1
",1.098,0.7416322188310001,4.7022398370614
"O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",4.0734,0.557346419114,2.0652725886499343
"COC(=O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1
",3.1701,0.841172952069,2.199518300334826
"CC[NH+]1CCC[C@H]1CN(C)[C@@H](c1ccccc1C)[C@@H](C)[NH3+]
",0.66552,0.8078824065219999,5.200575297523422
"COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)s2)on1
",2.8287,0.656963066977,2.565479935422985
"C=CCCN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21
",2.8108,0.620658893081,2.389441703705512
"CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3cccc(Cl)c3)cc2C)o1
",4.06882,0.645764195991,2.1762675002995597
"CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1
",4.5039,0.617381164362,2.5509453951107566
"Cc1ccccc1NC(=O)C1CCN(c2nc3ccccc3s2)CC1
",4.45982,0.724848985282,1.8982891708447145
"C[C@H](C[NH2+][C@@H]1CCc2c(Br)cccc21)Cn1cc[nH+]c1
",1.9517,0.8714101105709999,5.3371942966213135
"COCCNC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
",1.7419,0.648329735638,2.0380782095902674
"Cc1ccc(F)cc1NC(=O)C(=O)N1CCO[C@H](C)C1
",1.31992,0.798129854162,2.602176628548557
"C[C@@H]1Sc2ccc(C(=O)N(C)Cc3ccc(Cl)s3)cc2NC1=O
",4.1064,0.8554642828419999,2.9610897188931933
"C[C@H](C(=O)N(C)CC(=O)NC[C@H]1CCCO1)n1cccn1
",0.1977,0.8331684212649999,3.1843896080622622
"COC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
",2.9274,0.826676206634,1.666616200249738
"CCN1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)CC1=O
",1.1992,0.848735893118,2.385556829907177
"C[C@H](NC(=O)Nc1ccccc1S(C)(=O)=O)c1cccs1
",3.0343,0.8973730646410001,2.5104318372401213
"N#C[C@@H]1C[NH2+]CCN1Cc1cc(F)ccc1Br
",0.8593799999999999,0.89377818824,4.126036960452222
"O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1CCO[C@H]([C@@H]2CCCO2)C1
",3.2462,0.86843916631,3.1759667190613534
"COc1cccc(CN(C)C(=O)COc2ccc(Cl)cc2)c1
",3.386,0.802974361021,1.6955511487500328
"Cc1cc(NCCc2c[nH]c(=O)[nH]c2=O)nc(-c2cccnc2)n1
",0.8782200000000001,0.6511361308429999,2.5453251116823274
"C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1
",3.7398,0.558504781581,4.348282166582196
"CC(C)(C)CN(C[C@H](O)c1ccccc1)S(=O)(=O)c1cccc2c1COC2=O
",3.1274,0.739516928035,3.1181593668307728
"COc1cc(-c2noc(Cc3c(C)nn(C)c3C)n2)ccn1
",2.08134,0.736739504543,2.5094035060701323
"O=C([O-])[C@@H](Cc1ccc(F)cc1F)c1ccccc1Cl
",2.6944,0.8661144495090001,2.906943062114994
"O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cc(C2CC2)nn1-c1ccccc1
",4.6094,0.265417548809,2.509541861653785
"FC(F)COc1cc(CN[C@H]2CCc3[nH]c4ccccc4c3C2)ccn1
",3.8539,0.682071624325,3.0603657587635853
"CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1
",4.8109,0.562071183209,3.1406750429755186
"NS(=O)(=O)c1ccc(CCNC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1
",3.1236,0.607532210922,2.2039384334537537
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3nccc4ccccc34)C2)c1
",3.0853,0.644209661475,2.8731807010521067
"CC(C)[C@@H]([NH2+][C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Cl
",3.5313,0.635778818931,3.866363726139172
"CCCCCN(C)c1nc(C(C)C)c(CO)s1
",3.3852,0.744907461162,2.7343909965562747
"CCNC(=O)CN1CCN(C(=O)NCCN2c3ccccc3C[C@H]2C)CC1
",0.9009,0.789352084597,2.7087716901000363
"CC[NH2+]Cc1cnn(Cc2ccccc2Cl)c1C1CC1
",2.5455,0.869985118431,3.1896688318286848
"CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1
",2.6023,0.706048064979,2.7817691403610643
"C[C@@H]1CN(C(=O)c2sc3cccc(F)c3c2N)CCN1C
",2.3987,0.880217878697,2.9156634022268597
"CN(CC(F)(F)F)C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",0.8889,0.797907845873,3.63976902761576
"[NH3+][C@@H](CSc1ccccc1)[C@H]1CCO[C@]2(CCOC2)C1
",1.9749,0.868409737045,4.644222661343776
"C[C@H]1C[C@@H]1NC(=O)c1cccnc1SC(F)F
",2.5345,0.842362396002,3.112065242221627
"C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C
",3.98662,0.5769907436389999,3.5001771757676345
"COc1ccc(CCNC(=O)C(=O)Nc2c(C)cc(C)cc2C)cc1
",2.91786,0.815470577853,1.9009923733003864
"C=CCOc1ccccc1C(=O)NNC1=CC(=O)CC(C)(C)C1
",2.7588,0.622241012239,2.6256553979738357
"C[C@@H](Cn1cccc1[C@@H](C)O)C(N)=O
",0.6628,0.7558333578,3.542919578713541
"O=C(Cn1cc(Nc2nccc(C(F)(F)F)n2)cn1)N1CCOCC1
",1.2943,0.898896192904,2.538175613208061
"C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl
",4.7418,0.567854994992,2.565616227400934
"COc1ccccc1[C@@H](NC(=O)NCc1cccc(C)c1)c1ccccn1
",3.98742,0.6733675487440001,2.513000630390517
"CN1CCO[C@H](C(=O)Cc2ccccn2)C1
",0.5238,0.759439525207,2.973560910816184
"CCC[NH2+]C/C(C)=C/c1cccc2ccccc12
",3.2165,0.761004466862,3.10919027806292
"CS(=O)(=O)c1nccc2ccccc12
",1.6383,0.7198285638899999,2.0838178637986484
"O=C(Nc1cccnc1-n1cncn1)c1cc(Cl)c2ccccc2c1O
",3.4268,0.5679422158640001,2.346022720232892
"COc1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C#N)c4)cc3[N+](=O)[O-])CC2)cc1
",4.05398,0.422843037479,2.163525263715641
"COC[C@H](O)C[NH+]1CCC(N[C@@H](C)c2cnc(C)s2)CC1
",0.15672,0.688141877631,4.773681654998378
"Cc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)cnn1C(C)C
",3.43852,0.924465718777,2.4141687287643325
"CN1CCO[C@@H](C[NH+]2CCCC[C@@H]2CCC(=O)[O-])C1
",-1.7155,0.6854694902390001,5.330385854594003
"CC(=O)c1cnc2nc(SCc3cccc(Cl)c3)nn2c1C
",3.58102,0.526270508344,2.402055615251273
"CC[C@H]1SC(=S)N(CC(=O)Nc2cc(C)ccc2C)C1=O
",2.88084,0.8593135206,2.705968553699707
"CCc1ccc(N2CCN(c3[nH+]ccn(C)c3=O)CC2)cc1
",1.0884,0.863158370298,3.0448310494944497
"Cc1cccc(/C=C/C[NH2+]C(C)C)c1
",1.98002,0.751394012243,3.2643160886507188
"COC(=O)[C@@]1(C)CCN(Cc2c(C)nc3sc(C)cn23)C1
",2.39764,0.817303186182,3.3660811741101497
"O=C1N[C@@H](C2=Cc3cc(Cl)ccc3OC2)Nc2ccccc21
",3.2974,0.834542903828,3.077725947336884
"Cc1ccc(C2(C(=O)Nc3ccc(C)c(F)c3)CCOCC2)cc1
",4.12944,0.885267450968,2.1525104057999744
"N#Cc1nccnc1Sc1nnnn1C1CC1
",0.8208799999999999,0.802351463577,2.877069407586239
"Cc1ccc(O[C@@H](C)CNC(=O)c2ccc(-c3nc(C)no3)cc2)cc1
",3.55074,0.717236927206,2.4997974252478845
"CCC(=O)N(C)c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
",3.0829,0.917310808259,2.125271604540673
"CNC(=O)C[C@H](C[NH3+])N(C)C(C)C
",-0.9268,0.6142988899899999,4.0547791845645484
"CC(C)NC(=O)c1cc(-c2cccs2)nc2ccccc12
",4.1015,0.7606076872399999,1.9198336204321684
"Cc1ccc(-n2[nH]c(C(=O)N[C@@H](C)c3ccc(Cl)s3)cc2=O)cc1
",3.67992,0.723693496718,2.963143682027632
"Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3S(=O)(=O)N3CCCC3)cc2n1
",2.9241200000000003,0.763316658367,3.278330733925218
"Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1
",4.45052,0.576715012333,2.0842866418668407
"CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[NH+](C(C)C)C3)cc1
",1.4776,0.563536008856,3.7278871746748656
"CC(C)N(Cc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1
",4.3744,0.752582689157,2.0166388114353726
"CN(C(=O)Cc1ccc[nH]1)[C@@H]1CCN(CC(F)(F)F)C1=O
",1.1788,0.919130325632,3.460377460582299
"COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",1.47832,0.6694832344389999,3.5803986925050983
"CC(C)(C)c1ncc(NC(=O)N(C[C@@H](O)c2ccccc2)C2CC2)cn1
",3.504,0.841770496628,2.9175460219214813
"COc1ccc(-c2cc(C(=O)NN)nn2-c2ccccc2C)c(OC)c1
",2.46842,0.417800409103,2.214275011065346
"O=C(c1ccc(=O)n(-c2ccc(F)cc2)c1)N1CCCC1
",2.2126,0.8515082190629999,1.9572666973552464
"CN(CCC(N)=S)C(=O)COc1cccc2ccccc12
",2.3532,0.8331114898090001,2.0478960324269533
"CCCCCN1C(=O)C(=O)N(c2ccccc2OCC)C1=O
",2.5707,0.439958733847,2.1125170520165177
"Cc1nc2ccc(N(C)C(=O)[C@@H]3COc4ccccc4C3)cc2s1
",3.81882,0.691270913783,2.868567981932788
"Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1
",3.30582,0.453837671075,3.0907318413583966
"C[C@@H](CNc1ccc([N+](=O)[O-])c(-c2ccccc2)n1)[S@](C)=O
",2.8357,0.648879935107,3.3649651449322673
"Cc1ccccc1/[NH+]=c1\scc(-c2cccc([N+](=O)[O-])c2)n1CCO
",1.73852,0.543681537123,3.234594248094302
"Cc1ccc(S(=O)(=O)Nc2ccc(CN3C(=O)NC(C)(C)C3=O)cc2)s1
",2.68772,0.7604263636290001,2.335710962919782
"Cc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)[O-])c1
",1.67944,0.636810771955,3.09563888435292
"c1ccc([C@@H](NCc2nc3c(s2)CCC3)C2CCCC2)cc1
",4.6529,0.830293733747,2.823138316218003
"Cn1nc(C(=O)OCc2cc(-c3ccc4c(c3)OCCO4)on2)ccc1=O
",1.5635,0.6439559414239999,2.527430103849856
"CS(=O)(=O)N1CCc2nc(NC(=O)c3ccc(F)c(F)c3)sc2C1
",1.9913,0.897091658803,2.362469866927082
"COc1ccc([C@@H](C)OC(=O)Cn2cc(Br)ccc2=O)cc1F
",3.0629,0.7353133256759999,2.731001085651433
"O=C1c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@H]1Br
",2.4275,0.805047484039,3.9082098576062427
"C[C@H](C(=O)N(C)CCC#N)[NH+]1CC=C(c2ccc(Cl)cc2)CC1
",1.7725799999999998,0.899616279334,4.230239875662596
"CCOC(=O)N1CCN([C@H]2CCCN(C(=O)CC3CC[NH+](C)CC3)C2)CC1
",0.0663,0.769225112239,3.7226338279621753
"O=C(Cc1ccccc1)NNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-]
",2.4095,0.382763908868,2.4344374489937515
"CCn1/c(=N/C(=O)[C@@H]2CCC(=O)NC2)[nH]c2ccccc21
",0.9428,0.874172351319,3.452517460582297
"C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@H](C)C4)[nH]c(=O)c32)cc1
",3.3498,0.67002539306,3.8471703042865126
"Cc1ccc(-c2csc3ncnc(S[C@H](C(=O)N(C)C)c4ccccc4)c23)cc1
",5.58832,0.304644560579,2.8159950545351156
"COc1ccc(NC(=O)COc2ccc(F)cc2Cl)cc1S(N)(=O)=O
",2.1526,0.790616131834,1.9487102859503975
"CN(C)C(=O)CN1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)CC1
",3.0381,0.5490311164630001,2.4330377720756964
"C[C@@H](CC(=O)[O-])NC(=O)CN(C)c1ncccn1
",-1.4425,0.7031654091060001,3.3499988736773645
"CN(C(=O)/C=C/c1ccnc2ccccc12)c1ccc(Cl)cn1
",3.9594,0.661802627135,2.4033642484983098
"Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)cnn1-c1ccncc1
",-0.47408,0.7229885146420001,3.2674185438689487
"O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1
",3.1318,0.377988007781,3.9206007229524062
"CS[C@H]1CC[C@H](NC(=O)c2ccc(SC(F)F)cc2)C1
",4.0152,0.8022413026199999,3.182604016212068
"Cc1n[nH]c([C@@H]2CN(C(=O)Cc3cccs3)CCO2)n1
",1.31722,0.936212801778,3.3596748344805576
"CN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21
",3.5395,0.7911600270999999,2.651453832904181
"CCOc1cccc(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)c1O
",1.509,0.7724218995219999,4.216137349387698
"Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)N2CCCCC2)c(C)c1
",4.02312,0.446010559037,2.6208959773917098
"CN(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
",2.5074,0.60758508665,1.9728697882128416
"CCCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1
",3.4137,0.787664927205,1.9034976865884603
"CNC(=O)c1sc(Nc2ccc(OC)nc2)nc1C
",1.95832,0.898698256382,2.289212659054272
"COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2nc(C)nc2C)c1
",2.27584,0.8337997589,2.7649532081949038
"Nc1ccc2c(NCCCC(=O)NC3CC3)ncnc2n1
",1.0777,0.695221635202,2.404575928124478
"Cc1ccccc1NC(=O)N[C@H]1CCCC[C@H]1C
",3.69522,0.79785294263,2.436067480038144
"CC1(C)S[C@@H](c2ncc(-c3cccs3)s2)N[C@@H]1C(=O)[O-]
",2.1037,0.939836112473,4.242719950278003
"C[C@@H](CNC(=O)Nc1cccnc1)C[NH+]1CCCCC1
",0.908,0.760321113539,3.958411174003105
"Cc1nn(C)c(C)c1CNC(=O)Cn1c(C)nc2ccc(F)cc2c1=O
",1.51076,0.7747116726659999,2.319109229441993
"COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1
",4.0178,0.311754162175,2.2462607310687908
"CCn1nc(C)c(C(=O)NC[C@@H](O)C[NH+](C)C)c1C
",-1.24496,0.6378851168899999,3.8397646298284918
"O=C(Cn1cnc2nc(N3CCC[C@@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1ccc(F)c(F)c1
",2.2649,0.552265989532,3.069836567188529
"O=C(Cl)c1ccc2snnc2c1
",2.0703,0.66212731279,2.675074593082046
"CC1=C(C)[C@@H](c2c[nH]c3ccccc23)N(C2CCCCC2)C1=O
",4.7203,0.8179527211929999,2.93267501172536
"CCc1ccc(C(=O)CCC(=O)N[C@H]2CC(=O)N(C(C)C)C2=O)cc1
",1.864,0.608333926039,2.675249329720435
"CCC(=O)c1ccc(F)c(F)c1
",2.5575,0.621885882006,1.7159886767924526
"CC(C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1
",4.8983,0.688107218699,2.5741694243354853
"[NH3+]C1(CC[NH2+][C@H]2CCN(C3CC3)C2)CCC1
",-0.6588,0.668759700273,4.9658053924215375
"C[NH2+][C@]1(C(N)=O)CC[C@H](OCCCC(C)C)C1
",0.409,0.649563957325,4.373431797405575
"COC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3ccccc23)c1C
",4.45952,0.667465177086,2.0251170549554303
"COC[C@H]([NH2+][C@H](C)c1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1
",1.3729,0.613490673018,4.148444085663668
"O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(-c2nc3ccccc3n2C(F)F)cc1
",3.9175,0.430557472599,3.594721834935993
"CC1(C)[C@@H]([NH2+]Cc2cccnc2N2CCC[C@H](C(N)=O)C2)[C@@]2(C)CC[C@@H]1C2
",2.0615,0.835511522596,5.119383292190422
"COc1ccc(C)cc1NC(=O)NCc1ncn(C)n1
",1.45382,0.89354884668,2.3279899712156134
"CCn1cc(C[NH+]2CCCC[C@H]2C(=O)N2CCOCC2)cn1
",-0.3008,0.85993996029,4.32817297910629
"Cc1cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)nc2)c(N)c([N+](=O)[O-])c1
",0.14512,0.3928062676,3.334540089041361
"O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
",5.0661,0.392625043032,2.203843927042721
"COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c1
",2.9556,0.56689156143,2.3264051777987564
"CN(C)c1ccc(C(=O)Nc2[nH]ncc2N)cc1
",1.3102,0.769074802791,2.362938502914993
"C[C@H]1CCC[C@@H](C)N1c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
",4.6028,0.796393192325,3.117940514144846
"Cc1cccc(N2N=C(C(=O)NCc3ccco3)CCC2=O)c1
",2.38722,0.942194257273,2.3138467659808266
"[NH3+]Cc1ccc(C(=O)N2CCC(C(F)(F)F)CC2)o1
",1.436,0.897780695398,2.9874604819860555
"CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F
",3.3529,0.736299353177,3.768082788608247
"CN(C[C@H]1CCC[C@@H]1O)C(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1
",3.1955,0.8305424479250001,3.007703989498036
"O=C(CNC(=O)c1cccs1)Nc1cccc(C#Cc2ccccn2)c1
",2.9114,0.696166316314,2.2514373842005018
"CC[C@@H](C)NC(=O)[C@@H]1CC(c2cccc(Br)c2)=NO1
",2.8568,0.918534481065,3.041033380393252
"CCCN(CC1CC1)C(=O)Nc1ccc(C(N)=O)cc1
",2.4394,0.836086211717,1.9578760751117168
"CCOc1cc(N2CCSCC2)ccc1[N+](=O)[O-]
",2.5467,0.619017639057,2.2670090911502854
"CCCn1cc(NC(=O)Nc2cc(C#N)ccc2OC(C)C)cn1
",3.5959800000000004,0.826472388374,2.3305127121415694
"CN(CC(F)F)C(=O)CCc1ccc(F)cc1F
",2.6209,0.7454258815270001,2.3284875413765302
"CC[C@H](C)NS(=O)(=O)c1cc(C)c(Cl)cc1C
",3.03364,0.907854835464,2.5284902821305444
"Cc1cccc(N2C[C@@H](C(=O)O[C@@H](C)c3nccs3)CC2=O)c1C
",3.41724,0.781359422309,3.1878484563343497
"COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O
",2.6601,0.620825946772,4.010419001288927
"COc1ccnc(NC(=O)[C@H](c2ccccc2)C(C)C)c1
",3.4685,0.894499741873,2.439361293698335
"CC[NH2+][C@@H](Cc1ccc(CC)s1)[C@@H]1CSCCS1
",2.6535,0.866560567103,4.736379766846358
"CNc1ncc(C[NH+]2Cc3ccccc3OC3(CCC([NH+](C)C)CC3)C2)cn1
",0.3217,0.7283099060870001,5.208688900176593
"COC(C)(C)C[C@H](C)Nc1ccc([N+](=O)[O-])nc1
",2.6053,0.620731367059,3.1563819584497352
"COc1cc([C@@H](O)Cc2ccc(C)c(C)c2)ccc1Cl
",4.2415400000000005,0.875641302889,2.310584180996111
"C=CCNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1
",3.1509,0.818953343813,2.814859996730116
"COC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccc1O
",2.7234,0.515215159314,2.172223289457349
"CC(C)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
",3.5728,0.858989271515,2.616330807889714
"C[C@H](O)Cn1c(C(C)(C)C)nc2cc(Cl)ccc21
",3.3680000000000003,0.8877967221969999,2.74586657383435
"CNC(=O)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1C
",2.29452,0.908278668016,1.872867972571374
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)CCC(=O)N2)c1cccc2ccccc12
",3.5404,0.586751518861,2.657775221356246
"C[C@@H](Nc1ccn(C)n1)c1cc(F)ccc1O
",2.4379,0.85845654554,2.7687899473589326
"CN(Cc1cnccn1)c1cncc(Br)c1
",2.2705,0.865721382594,2.569970214478765
"Cc1ccc(-c2nc(CNC(=O)NC[C@H](O)c3ccsc3)co2)cc1
",3.24432,0.621794279473,2.8682254609421545
"Clc1cccc(C2[NH+]=c3cc4c(cc3=[NH+]2)OCCO4)c1
",-1.776,0.69229757864,3.823579680658713
"c1ccc(-c2nc3sc4c(c3c3nncn23)CCC4)cc1
",3.4947,0.527059701456,2.43228318087173
"Cn1cccc(C(=O)NCc2cc(-c3ccc4c(c3)OCCO4)on2)c1=O
",1.7415,0.760403964641,2.4354614647966013
"COc1cc(F)cc(CNC(=O)Cc2nc(-c3ccsc3)oc2C)c1
",3.71812,0.707098999052,2.373581897065049
"COCc1ccc(C(=O)N2C[C@H](c3ccc(OC)cc3)C[C@H]2C)cc1
",3.8598,0.803710696479,2.739959105658471
"O=C(N[C@H]1c2ccccc2C[C@H]1O)c1cc(-c2ccccn2)ccc1Cl
",3.7901,0.7204988404279999,2.8520496883062703
"Cc1noc(C)c1CCC(=O)O[C@@H]1CCC[C@@H](C)C1
",3.34594,0.768853657421,3.056300724370029
"COc1cc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)ccn1
",2.3458,0.7792641830220001,2.378585518922144
"CCC[C@@H]1C[C@H]1NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
",2.0482,0.890829634202,2.9313126860905463
"C/[NH+]=C(/NCc1cn2ccsc2n1)N[C@@H]1CCS(=O)(=O)C1
",-1.6715,0.491198395525,4.091561306736144
"Cn1cnc(CNC(=O)N2CCO[C@H](c3ccc(F)c(F)c3)C2)n1
",1.3764,0.928151627953,3.1814392685745356
"Cc1nnc(SCC(=O)NCCn2cc(Cl)cn2)s1
",1.60492,0.826554811975,2.4591771486527225
"Brc1ccc(C[NH2+]Cc2ccnc(OC3CCC3)c2)cc1
",3.039,0.8618118935250001,3.1430350454006444
"CN(Cc1cccs1)C(=O)NCCOCC(=O)[O-]
",-0.344,0.7123624809129999,2.790745887530377
"O=C(OCc1cc(-c2cc3ccccc3o2)on1)c1ncc(-c2ccccc2)o1
",5.0998,0.372583209016,2.5460352256357144
"C[C@H]1SCCC[C@]1(C[NH3+])N1CC[C@H]([NH+]2CCCC2)C1
",-0.3644,0.769561090577,6.100664316132464
"C[C@H]1CCN(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)C[C@@H]1O
",2.7214,0.851988232685,3.7898867939202567
"COCc1cc([N+](=O)[O-])ccc1NC[C@](C)(O)c1ccco1
",2.6538,0.6003840918860001,3.204545721927049
"CC(=O)c1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccccc2)C(c2ccccc2)=N3)cc1
",5.2054,0.5338516061399999,2.896923324181536
"O=C(c1c[nH]c2ccccc12)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1
",4.6552,0.407134708192,2.600696320052529
"COc1ccccc1CNC(=O)C[C@@H](NC(N)=O)c1cccs1
",2.1726,0.7270532863160001,2.528937045076624
"Cc1ccc(NC(=O)CSc2nc(=O)ccn2C2CC2)c(Cl)c1
",3.27082,0.653269575829,2.3159904941276803
"Cc1ccc(F)cc1S(=O)(=O)N1CCc2c(c(COCc3ccc(F)cc3Cl)nn2C)C1
",4.12392,0.510734251481,2.6761926844875514
"CC(C)NC(=O)[C@@H]1CCC[C@@H](NC(=O)Nc2nc(C(C)C)nn2C)C1
",2.1434,0.759809717868,3.390189489317893
"CCOCCN(C)C(=O)c1ncccc1OC(C)C
",1.9773,0.71186792233,2.3325640322819137
"CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(C)(C)C2(C)C)cc1
",2.1975,0.8587724967489999,2.588975988765704
"CC(C)Cn1cc(NC(=O)C[C@H](NC(N)=O)c2cccs2)cn1
",2.3388,0.724237445924,2.9194322669701167
"Cc1cnccc1CC[NH2+][C@@H]1CCC[C@H](C2CC2)C1
",2.46472,0.8640768518690001,4.203881450059433
"COC1CC[NH+](CCNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1
",-1.9551,0.4890040159440001,5.385551546103809
"COCc1cc(C)nc2sc3c(=O)[nH]c(C)nc3c12
",2.29604,0.7802022516079999,2.7990071438147925
"S=C(NCC1CCCCC1)NC1CCCCCC1
",3.7536,0.584373726537,2.053717312784368
"CC(C)(C)c1cc[n+](C2=C([O-])C(=[OH+])N(Nc3ccccc3)C2=O)cc1
",1.1722,0.524662904578,3.5066365204575782
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",4.6271900000000015,0.649000079934,2.9454325302812663
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",5.1477,0.543684331981,2.096385851561257
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",3.86542,0.377060556215,2.7407415780925732
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",4.229419999999998,0.8034349834639999,2.18618702212982
"CN(C)C(=O)CN(C)C(=O)c1cccc(CS(C)(=O)=O)c1
",0.3914,0.805352151709,2.1461806833692343
"Cc1ccc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
",5.97262,0.6487551345520001,1.97967196482918
"C[C@@H]1CNCc2cc(C(F)(F)F)cnc21
",2.3071,0.720520850799,3.328356640004701
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",4.7711,0.623087666043,2.536216963797409
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",4.14962,0.790962193043,1.9559271783868688
"COCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl
",4.5378,0.6744201465440001,2.007048235816784
"COc1ccc2nc(S[C@H]3CCCCC3=O)[nH]c2c1
",3.1753,0.921747236467,2.824600126331987
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",4.025,0.605526018028,2.66255318765918
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",2.1222,0.8719324752650001,2.009024456087856
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",0.9925,0.840040889761,3.7445330792542912
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",2.2518,0.8844981477959999,2.214074738008799
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",3.0685,0.569954781402,2.8754958051078923
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",2.09632,0.942308444369,4.138034932450809
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",2.50584,0.661632691603,2.665743183360979
"CCc1cccc(C(=O)NC[C@@H](C)N2CC[NH+](C)CC2)c1O
",-0.0968,0.7340521603910001,3.8278950283583217
"O=S1(=O)CC[C@H](S(=O)(=O)NC[C@@H]2CCCO2)C1
",-0.7281,0.767419180465,3.3964976481136078
"O=C1CC2(CCCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)C1CC1
",2.887,0.758051212144,2.7967918119422706
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",3.4646,0.7966242173829999,2.9347549334627647
"NC(=O)N1CCC([NH+](CCc2ccc(Cl)cc2)CC2CC2)CC1
",1.7205,0.822586699739,3.82322864270976
"Cc1cc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)nc(C)n1
",3.32044,0.769965245502,2.8307853454157907
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",3.61152,0.7178637104819999,2.4722806676147697
"CC[C@H](Cc1ccc(C)cc1)NC(=O)NNC(=O)Nc1ccccc1
",3.35202,0.617855364642,2.4522422810938345
"CS[C@H](CNC(=O)NNC(=O)c1ccc(C)o1)c1cccc(Cl)c1
",3.2897199999999995,0.6958235584389999,3.0319404673318804
"O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1cccc([N+](=O)[O-])c1
",3.2902,0.348519720318,2.7170148282347832
"COc1ccc(CC(=O)NNC(=O)c2oc3ccccc3c2C)cc1OC
",2.76212,0.672344956874,2.0533158403805327
"CCOc1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1
",2.6291,0.814691759157,1.924366286343865
"Cn1ncnc1CCNC(=O)CSc1cccc2cccc(Cl)c12
",3.0727,0.677966379771,2.38625287087965
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",3.30174,0.5488398169650001,2.2338301951956896
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",1.9281,0.861702478999,2.425392718468361
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",2.35962,0.792427336389,3.396837532695585
"O=C(CCl)N1N=C(c2cccs2)C[C@@H]1c1ccccc1
",3.6646,0.775092786931,2.7039329246662347
"CCCNC(=O)NCc1cccc(C[NH+]2CCC(C)CC2)c1
",1.7106,0.741776059186,3.3113409396043387
"CCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
",1.371,0.631155266205,4.268094545291687
"C[NH2+][C@]1(C(=O)[O-])CC[C@H](SC2CCCCC2)C1
",0.2867,0.805726242846,4.894725819144704
"CCN(C(=O)N(CCOC)CC(=O)[O-])C1CCCC1
",0.0692,0.674567208535,2.926931487903216
"C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCO)c3)c(=O)c2c1
",2.37112,0.60176792273,2.321849536905841
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",5.0593,0.455608117374,3.0682360291961883
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",2.08602,0.821693476409,1.9605248147719576
"COc1ccc([C@H](Cc2ccc(F)cc2)[NH2+][C@H]2CCN(C(C)=O)C2)cc1
",2.3023,0.8637255503919999,3.6018007070172886
"C=CCOc1cccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)c1
",5.30234,0.356156280089,3.271311919091781
"O=C([O-])CC1(CC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccccc4)CO[C@H]23)CCCC1
",0.2541,0.663976140146,4.2957812521217384
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",0.8560200000000001,0.590678254897,4.232956005154998
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",3.61222,0.7625237648600001,2.4975197669701146
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",3.70112,0.7884643839830001,2.566961822096518
"CC[NH+]1CC[C@@H]([NH2+]C[C@@H]2CCCO[C@@H]2C(C)C)[C@H](C)C1
",0.3142,0.765225279804,5.975407361856703
"CCCCOc1ccc(-c2nnc(C[NH+]3CC[C@H](C)[C@H](O)C3)o2)cc1
",1.7011,0.752723345739,4.203474685707667
"CC(C)[C@H](C)NC(=O)C(=O)Nc1cc(Br)ccc1-n1cccn1
",2.734,0.7984810896600001,2.8045109757613247
"O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1C[C@@H]1CCCO1
",1.6694,0.532170254541,2.9003581532498472
"Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2[nH]ncc2c1=O
",4.69902,0.26160978595400003,2.425395878369254
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",3.02442,0.451594340802,2.4288013431648694
"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(c1cc(C(=O)[O-])cc[nH+]1)CC2
",-2.5686,0.633416005845,5.420318666108456
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",0.6686,0.7145955056730001,4.730915288574644
"COc1ccc(OC)c(CN2CCN[C@@H](C(=O)N(C)C)C2)c1
",0.5658,0.878202332248,2.7400526576143123
"C[C@H](OC(=O)c1cnc(-c2ccccc2Cl)s1)c1nccs1
",4.838,0.604138068564,2.966276977556665
"Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
",0.9462,0.613613459596,2.4905678232849926
"CCOC(=O)c1cc2ccsc2n1CC(=O)Nc1c(C)cc(C)cc1C
",4.44346,0.6463030068810001,2.4106237202328917
"CC(C)[C@](C)(O)CNC(=O)Nc1ccnn1Cc1ccccn1
",1.8549,0.762958905805,3.0960507765855003
"O=[N+]([O-])c1ccc(COc2ccc(F)cc2Cl)cc1
",3.9663,0.607587563724,1.693472746137001
"CC(C)N1CC[C@@H](NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)C1=O
",2.0656,0.801388436434,4.947696699538464
"CCCc1nn(-c2ccc(OC)cc2)c(Cl)c1C=O
",3.2993,0.7747207696080001,2.2430605545549955
"Cc1ccsc1C(=O)N[N-]S(=O)(=O)c1cc(F)ccc1[N+](=O)[O-]
",2.51122,0.649252826117,3.2249432469192434
"COc1ccccc1[C@@H]1CNC(=O)c2nc(-c3ccsc3)[nH]c2C1
",3.2165,0.758038590501,3.186104666118167
"O=C(Cc1ccc(F)cc1)NNC(=O)C1(c2ccccc2)CCC1
",2.6375,0.845918200193,2.04377533792667
"CCN(C[C@H](C)C#N)C(=O)COc1ccccc1C(N)=O
",1.17248,0.824683447433,2.6741709828495037
"O=C(CCCOc1ccc(F)cc1F)Nc1ccc(N2CCOCC2)nc1
",2.9941,0.744187562185,2.1109129440865435
"C[NH+](C)CCNC(=O)C1CCN(Cc2ccc([N+](=O)[O-])c(O)c2)CC1
",-0.2269,0.481114754916,3.0147930421967093
"COc1cccc(OCC(=O)Nc2ccc(-c3cc[nH]n3)cc2)c1
",3.1028,0.721406584585,2.169846430363645
"C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1cc(Cl)ccc1Cl
",3.8175,0.668927721864,3.65701319326101
"O=C1CN(C(=O)C[NH+]2CCC(O)(C(F)(F)F)CC2)c2ccccc2N1
",-0.0562,0.714534752463,3.788829162598048
"O=C1NC2(CCN(C(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)CC2)Nc2ccccc21
",2.3418,0.7850714150749999,3.5659459570702765
"COC(=O)C1CCN(C(=O)NC[C@@H](OC)c2cccc(Cl)c2)CC1
",2.6221,0.8226845208210001,2.6920711217520856
"CCN(CC)C(=O)C[NH+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1
",2.7931,0.7757554822499999,4.203998517295085
"Cc1ccc([N+](=O)[O-])c(N2CCC[C@H](CC(=O)[O-])C2)c1
",1.25962,0.617646449468,3.07528460057653
"CCOc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1
",2.5245,0.7897820433730001,3.2718222639674623
"O=C(c1ccc2ccccc2n1)N1CCc2sccc2[C@H]1c1cccs1
",5.1457,0.466052693015,2.7991559370063968
"C[NH2+]C[C@H](C)c1c(C)nn(-c2c(C)cc(C)cc2C)c1C
",2.7111,0.916861651439,3.7436763616811977
"C[NH+]1CCN(c2ccc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)CC1
",1.7861,0.8903898148080001,4.743466397418596
"Cc1ccccc1[C@H](C)NC(=O)[C@@H](C)N1CCN(Cc2cccnc2)CC1
",2.77352,0.8491093652130001,2.7446606861551555
"Cc1cc(N2CCN(C(=O)NCc3nnc4n3CCCCC4)CC2)nc(C)[nH+]1
",0.86224,0.8590971323459999,3.229540877995996
"COc1ccc(C[NH2+][C@H](c2ccccc2)c2cccc(F)c2)cc1OC
",3.6959,0.684241064624,3.0937085603830203
"CCc1onc(C)c1NC(=O)N1CC[C@@H](C)[C@H]1C
",2.80762,0.873221442787,3.5493713862160003
"COC(=O)c1c(NC(=O)c2c([O-])on[n+]2C)sc2c1CCCCCC2
",1.3321,0.656470116535,3.1439264010118064
"CCOC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)sc2c1CCC2
",2.4612,0.810568756752,3.0362030833709017
"CNc1ccc(/C=C2\SC(/C=C(\[O-])c3ccco3)=NC2=O)cc1[N+](=O)[O-]
",2.6437,0.370252669708,3.259507887777674
"CC(C)COC1CC[NH+](Cc2cc3cnn(C(C)C)c3nc2Cl)CC1
",2.8855,0.79401718432,3.8633072801326858
"CCC(CC)(C(=O)NC1CCN(c2cccc(C)[nH+]2)CC1)c1ccccc1
",3.65212,0.8256456252150001,3.322384503296563
"Cc1nc(C(=O)N2CC[C@@H]([NH3+])[C@H](C)C2)cs1
",0.54402,0.79395863402,3.8702223105545777
"Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1C
",3.89514,0.446663077384,2.0428033282765323
"C[C@@H]1CCC[C@](O)([C@H](F)C(=O)[O-])C1
",0.0156,0.684491702817,4.478603357910892
"COCc1cccc(CNC(=O)CN2CCN(C(C)=O)CC2)c1
",0.6133,0.8501344649729999,1.9050069919087456
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C1
",4.398,0.756943084053,2.8035518593893887
"C=CCN(Cc1cccs1)C(=O)c1cccc(OC)c1OC
",3.5937,0.7142689384559999,2.206655118973357
"Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)C(Cl)(Cl)Cl
",4.056019999999998,0.7923198638689999,2.395848478731766
"O=C(NC1CCCC1)N(CCC(F)(F)F)CC1CC1
",3.303,0.807546246856,2.4167033813943397
"C[C@@H]1CCC[C@H](OC(=O)/C=C/c2ccc(OCC#N)cc2)C1
",3.72408,0.596398880819,3.0343088307546413
"C#CCN(CC1CC1)C(=O)c1ccn2cncc2c1
",1.8197,0.7847853513680001,3.070989969165544
"CC(C)[C@H]([NH3+])c1ccn(Cc2ccc(C(=O)[O-])cc2)c1
",0.8389,0.8894839907719999,3.8210938313457614
"CC1(C)Cc2c(sc3nc4nnnn4c([O-])c23)CS1
",1.3755,0.62917945076,3.846389969165543
"CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1
",3.6184,0.439829619193,2.695062978279095
"CC[NH+]1CCN([C@@H](C)C(=O)N2CCc3ccccc32)CC1
",0.1846,0.881293768647,3.8034597682746054
"COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
",2.7772,0.316643333656,3.1420925056229887
"CC(C)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
",3.8994,0.649714730008,1.8480782121678416
"O=C(Nc1nc2c(s1)COc1ccccc1-2)Nc1c(F)cccc1F
",4.6247,0.670418095216,2.3701070054074105
"CN1C[C@@H](C(=O)NCC(=O)OCc2ccccc2)CC1=O
",0.3243,0.810822665272,2.415452036853484
"C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)OCCO2
",3.5172,0.908443657342,2.353574312424662
"Cc1n[nH]c(-c2cccc(CNC(=O)c3ccc4nncn4c3)c2)n1
",1.75282,0.596851684421,2.710965461677169
"CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)o1
",4.35382,0.8469661741969999,2.3471833642261686
"CCOC(=O)c1cnc(S[C@H](CC)C(=O)[O-])nc1N
",-0.1439,0.44900645609,3.367314910371477
"COc1cccc(NS(=O)(=O)c2ccc(C)cc2N)c1
",2.38662,0.848155705516,1.8341795716152127
"Cn1c(=O)n(CCC(=O)N[C@H]2CCCCNC2=O)c2ccccc21
",0.515,0.8738119263770001,2.755061214275893
"Cc1cc(NC(=O)c2cc(-c3ccccc3F)nc3onc(C)c23)no1
",3.88604,0.581540266008,2.3844118179459883
"CN1CCO[C@H]([C@H](O)c2ccc(F)c(F)c2F)C1
",1.4679,0.8263695199,3.4721917943792655
"CCOC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21
",3.9592,0.865363610337,3.199106508803043
"CC[C@H]1CN(c2ncnc3c2oc2ccccc23)[C@H](CC)CN1C(C)=O
",3.6017,0.702439105551,3.54707097728756
"O=C(OC1CCCC1)c1cc(N2CCCC2=O)ccc1Cl
",3.5662,0.782634383943,2.139747466586016
"Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)c1
",1.46202,0.664392824989,3.80111610186864
"Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)N4CCCCCC4)C3)ncn2)n1
",2.89814,0.809805667587,2.876062752334158
"CC[C@H](C)[NH+](CC)CC(=O)N(C)c1ccc(N)cc1
",0.9349,0.762349279578,4.15344126906396
"O=C(NC[C@H]1CN(C2CC2)CCO1)c1nc(C2CC2)n2ccccc12
",1.8047,0.908067714555,3.062356230172925
"C#CCN1CCC(C(=O)Nc2ccc(Br)nc2C)CC1
",2.43622,0.681049251094,2.5068451909958345
"COc1ccccc1C(=O)NNC(=O)NCC1(C)Cc2ccccc2C1
",2.4443,0.738628603467,2.3975918595260306
"O=C(CSc1nnc(NC(=O)C2CCC2)s1)c1ccc(F)cc1
",3.3908,0.480940997494,2.0545497138022366
"NS(=O)(=O)c1ccc2c(c1)N(C1CCCC1)CCC2
",2.0292,0.905596913604,2.1825771486527223
"CC(C)=CCC[C@H](C)[NH2+]CC1(O)CCOCC1
",1.2262,0.696401269921,4.29492480824273
"COc1cc(Cl)c(C)cc1NC(=O)Nc1ccc2c(c1)OCO2
",4.029719999999998,0.856835190526,1.9895984711986845
"CSc1ncc(Cl)c(C(=O)Nc2ccsc2C(=O)[O-])n1
",1.5292,0.681577830549,2.9326553758110165
"Cc1ccc(N2C(N)=[NH+]C[C@]23C[C@@H](C)CC(C)(C)C3)cc1
",1.79532,0.832377595459,4.651286731042943
"C/C(Cc1ccccc1)=N\NC(=O)c1c[nH]c(=O)[nH]c1=O
",0.4116,0.571413772371,2.340782081970632
"CC[C@H](CNC(=O)c1cc(S(=O)(=O)NC)cn1C)[NH+]1CCCC1
",-0.8797,0.629942513105,4.26589559114594
"COc1ccc(C(=O)Nc2nonc2-c2cc(C)ccc2C)cc1Cl
",4.26774,0.723417868853,2.1862611262865315
"C[C@H]1CN(c2ccccc2NC(=O)NCCCSc2ccccc2)C[C@H](C)O1
",4.6041,0.5042273032600001,2.909866034103564
"CNc1cc(Br)cc(F)c1N
",2.2121,0.7122598375239999,2.4310480816553195
"Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)ncn2)n1
",1.85154,0.664208042891,2.4968210667331263
"CCN(C(C)=O)c1nc(/C=C2/C(=O)Nc3ccccc32)cs1
",3.0086,0.8767348495899999,2.5873618187252188
"COc1ccc2c(c1)CCCN2C(=O)COC(=O)/C=C/c1cc2cccc(OC)c2o1
",3.9858,0.427017076727,2.5052177917614302
"CCc1ccccc1CNC(=O)CCc1nnc(-c2ccc(Cl)cc2)o1
",4.2014,0.65045424202,2.0401999510021227
"C[C@H](Nc1cccc(F)c1C(=O)[O-])c1nccs1
",1.8188,0.921697399532,3.2387215738343507
"Cc1cc(NC(=O)C[C@H](C)c2ccccc2F)c(C(N)=O)cc1F
",3.50442,0.8594713000130001,2.6218961115957686
"Cc1nc(N2CC[NH+](C)CC2)[nH]c(=O)c1CC#N
",-1.5209,0.7056953358679999,4.221712656761145
"O=C(C[C@H](O)c1cccc(F)c1)N[C@H]1C[C@@H]1C1CCCCC1
",3.3342,0.860392644659,3.291300927596904
"COc1ccc2c(c1)CCCN2C(=O)C1CC1
",2.3844,0.782187110539,1.91100600491748
"COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cn(C)nc1C
",2.25622,0.723017867468,3.3094286292139588
"N#Cc1ccc(COC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1
",3.5896800000000004,0.662147039541,2.17396997529362
"CN1N=C(C(=O)N2CCOC[C@@H]2C2CC2)CCC1=O
",0.232,0.735419975502,3.2605958460839335
"Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)cc1
",3.1983,0.506362489286,2.7729407737224245
"CC[NH+](CC(=O)C(C)C)CC(=O)N(C)C
",-0.7955,0.659504159379,4.416564529804249
"C[C@H]1CN(c2ccc(NC(=O)N(C)[C@@H](C)CC#N)cc2)C[C@H](C)O1
",3.06608,0.910138090413,3.349922162611953
"Cc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)cc1
",5.92522,0.357782845633,2.5760514138115735
"Cc1ccsc1[C@H](C)N[C@H]1CCN(c2cccc[nH+]2)C1
",2.80012,0.931312375302,4.263420291316276
"Cc1cnn(C[C@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1
",-0.5989800000000001,0.730570478121,4.3513629885209735
"N/C(=N\C[C@@H]1CCCO1)SCc1ccc(Cl)cc1
",3.0669,0.6746439396960001,2.8909179051952982
"O=C1N=C([N-]c2ccc(C(=O)[O-])c(O)c2)S/C1=C\c1ccncc1
",1.8264,0.85840410334,3.8576276003701078
"O=C([O-])C1(Cc2nccs2)CC1
",0.2157,0.687978028923,3.4418380649043403
"Cc1ccc(Cn2nc(C)c(C[NH2+][C@H](C)c3ccc(Cl)cc3)c2C)cc1
",4.33466,0.660997702524,3.227221496104831
"COC(=O)c1c[n+](CCCO)cc2c(O)n(-c3cccc(C)c3)nc12
",1.49602,0.547015554327,2.943485521890928
"CN(C)C(=O)COc1ccc(NCc2[nH]cc[nH+]2)c(F)c1
",1.047,0.847340560792,3.3684248459862762
"Cc1ccc([C@@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
",3.5337400000000003,0.906645037411,2.5669786877665057
"CCC(C)(C)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O
",2.06682,0.814409173636,2.6974010191401465
"O=C(CSC1=NC(=O)[C@H](/C=C/c2ccccc2)N=N1)Nc1ccc(Cl)cc1
",4.4421,0.772642588416,3.2541923463668483
"C[C@H](NC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32)C1CCOCC1
",3.6656,0.8654821408299999,3.6045670776968683
"Cc1cccc(CN(C2CC2)S(=O)(=O)c2cc(C(N)=O)n(C)c2)c1
",1.78572,0.870436226859,2.3818304371261116
"O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc(=O)c2ccccc2o1
",4.6165,0.481530904914,2.10371856164328
"Cc1c(C(=O)N2CCOC[C@H]2CC(C)C)cnn1-c1ccncc1
",2.46282,0.864370060269,2.9814295400677486
"Cc1cc(C(=O)[C@@H](C)Cl)c(C)n1C[C@]1(C)CCCO1
",3.48404,0.611827108032,3.7606448889734616
"C[NH+]1CCN(c2ccc(CNC(=O)NCC(=O)N3CCCC3)cn2)CC1
",-1.1621,0.651058234601,3.1777648740790454
"O[C@H](Cn1cnc2ccccc21)c1c(F)cccc1F
",3.0481,0.787719103829,2.630039109225775
"C1CC[C@@H]2S[C@@H]3CCCC[C@H]3N=C2C1
",3.428,0.582914026399,4.131024090168217
"CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ncccn2)cc1OCC
",4.82872,0.364337901688,3.0069352875548407
"C[C@H](N[C@@H](CO)c1cnn(C)c1)c1ccccc1F
",1.9434,0.871429765617,3.0640519580420182
"C[C@@H]1CCN(c2ccc3nnc(C(F)(F)F)n3n2)[C@H]2CCCC[C@@H]21
",3.5481,0.7781564812639999,3.6997708462812247
"Fc1cc(CN2CC[C@@H](Oc3cc[nH+]cc3)C2)ccc1OC(F)F
",2.8945,0.8052492017990001,3.652679687618408
"CCc1ccc(OCc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)cc1
",4.4362,0.597370235556,2.0945638226201257
"C[C@H](Sc1nncn1C)C(=O)/C(C#N)=C1\Nc2ccccc2S1
",2.81778,0.515530270682,3.3238127847215937
"CNC(=O)CCc1ccc(C(C)C)cc1
",2.4886,0.8027762358930001,1.6424310550140468
"O=S(=O)(Nc1ccccc1Cc1ccccc1)c1ccc(F)c(F)c1
",4.3564,0.70488713581,1.82683238460568
"COC(=O)[C@@]1(NC(C)C)CCC[C@@H]([NH+](C)CC(C)C)C1
",1.0095,0.725951809759,4.8151887006554075
"O=C(c1ccccc1)N1CCO[C@H](CC2CCCCC2)C1
",3.498,0.832196916494,2.4753769643043833
"CC(C)n1cc([C@@H](C)[NH2+][C@H](CO)Cc2c[nH]c3ccccc23)cn1
",2.1733,0.624305754917,4.047404315049822
"CCCC[C@H]1NC(=O)N(CCOc2ccc(C#N)cc2)C1=O
",2.04768,0.7849332072849999,2.6868366018033853
"Cc1ncsc1CCOc1ccc(N)c(OC(C)(C)C)n1
",3.22752,0.903719371962,2.722453700007767
"N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl
",3.06298,0.641715267237,3.1613631476366493
"Cc1cccc(N2CCC(N3CCC[C@@H](CCC(=O)N4CCOCC4)C3)CC2)c1
",3.31482,0.7475732344179999,2.7536984901781403
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCC(=O)NC(C)(C)C
",2.24784,0.583780169986,2.339484388358448
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N(C)Cc1cccc(OC)c1
",2.5256,0.903965265991,3.0372656830439975
"CS(=O)(=O)[C@H]1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1
",2.23418,0.672863883547,3.2825166329524422
"CCC[C@H]1C[C@H]1[NH2+][C@@H]1CSCc2ccccc21
",2.7265,0.8622789580339999,4.627976415986966
"CCCCNC(=O)NC[C@@H]1CCC[NH+](C)[C@@H]1c1cccs1
",1.8132,0.694395679983,4.3393636084247325
"O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1
",3.4974,0.664815085976,2.818386912471452
"Cc1ccc2cccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)c2n1
",4.96272,0.693062904878,3.6664155848544144
"NC(=O)c1n[nH]c2ccc(NC(=O)c3cccc4cn[nH]c34)cc12
",1.7904,0.461512335344,2.421994008003395
"Cc1cc(C(F)(F)F)nc2nc(NC(=O)c3ccco3)ccc12
",3.80232,0.755571821973,2.464144340281526
"CC(=O)N1CCN(C(=O)[C@H](C)Cc2ccccc2)CC1
",1.5559,0.846653605121,2.2619136465305765
"CC1=CC(=O)N(c2cccc(Cl)c2C)C1=O
",2.46792,0.701116732946,2.3054436452946643
"Fc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)c(F)c1
",4.0853,0.7235385062549999,2.088636123011696
"CCc1ccccc1NC(=O)c1cc(=O)oc2cc(OC)ccc12
",3.6163,0.725647647966,1.9400859714108325
"COc1ccc(C2=NO[C@@H]3[C@H]2[C@@H]2C[C@H]3[C@H]3C(=O)N(Cc4cccnc4)C(=O)[C@@H]23)cc1
",2.2604,0.733402568955,4.590976080088604
"O=S(=O)(c1ccc(Nc2cc[nH+]cc2)nc1)N1CCCCC1
",1.8139,0.93875440588,3.0988949918021413
"CC(C)(C)Oc1cc(C(=O)Nc2ccc(N3CCC(C(N)=O)CC3)cc2)ccn1
",3.2129,0.7963989350830001,2.2781589386152414
"Cc1noc([C@H](OC(=O)C[C@H](C)c2cccc(F)c2)c2ccccc2)n1
",4.34352,0.590270839402,3.1292614138779964
"C=CCn1c(SCc2nnc(C3CC3)o2)nc2cc(Cl)ccc2c1=O
",3.7886,0.359881446954,2.5484276175417566
"O=C(NCCCN1CCOCC1)c1cccc(Cl)c1Cl
",2.4455,0.8480490441670001,1.919252637496701
"Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc3ccccc23)cc1Cl
",3.89042,0.405982849751,2.030943834578005
"CCn1c([C@H](C)[NH2+][C@@H]2CCCn3nc(COC)nc32)nc2ccccc21
",1.9536,0.737478033089,4.110425072921655
"Cc1ccc(C(=O)NCc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1
",4.71632,0.432291457634,2.178932862092065
"OC[C@@H](NCc1cnc(-c2cccnc2)s1)c1ccco1
",2.6213,0.72983460382,3.0481409841554985
"COCc1nn2c(-c3cc(OC)ccc3O)ccnc2c1-c1ccccc1
",3.9239,0.5638199248879999,2.3820188612463067
"C[C@H](CNC(=O)c1c(O)cc(Cl)cc1Cl)C[C@@H](C)O
",2.8358,0.7777644066509999,3.2065817577517413
"CCc1ccc(Nc2ncccc2N)cc1
",2.9698,0.8157037322920001,1.8095876057831148
"C[C@@H]([NH2+]Cc1c(Cl)nc2ccccn12)[C@H]1CN(C)CCO1
",0.7702,0.922415303587,4.307290742351702
"C[NH+](C)[C@@H]1CCC[C@@H](NC(=O)/C=C/SCc2ccco2)C1
",1.5984,0.7917116723180001,4.499983050044008
"O=C(NCc1cccc(F)c1)c1ccc2ncnc(N3CCCC3)c2c1
",3.2991,0.770737304967,2.032700946953538
"O=C(Nc1cccc(Cl)c1)Nc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cs1
",4.3985,0.571975652357,2.077351395910089
"Cc1cc(C)n(/N=C\c2ccc(N(C)C)cc2)c(=O)c1C#N
",2.2850200000000003,0.81744516815,2.502999511032911
"COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)[O-])cc1
",1.16792,0.90305723509,2.2321341264175274
"Cc1cccc(C(=O)N2CCC([NH+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c1
",1.1731200000000002,0.846550483392,3.9345991476936177
"CCCOc1ncccc1CNC(=O)Cc1cccc(F)c1F
",3.0075,0.844072196788,2.1359778794827093
"CCc1nn(Cc2ccc(F)cc2)c(=O)c(C#N)c1CC
",2.42718,0.86643609846,2.2698253180449037
"O=C(Cc1cccc(NC(=O)c2cc(-c3ccccc3)nc3ncccc23)c1)NC1CC1
",4.3702,0.46287195399,2.166366208897177
"Cc1ccncc1NC(=O)NCCOc1ccccc1C
",2.89894,0.823417908284,1.915301312739864
"CCS(=O)(=O)NCc1ccccc1C[NH+](C)C
",-0.2296,0.764311074672,3.2387070500679807
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3F)CC2)C1
",1.564,0.7891567395360001,2.866568835185598
"Cc1nnc(Sc2ncnc3ccc(F)cc23)n1[C@H]1CCC[C@H](C)C1
",4.5712199999999985,0.614386094734,3.3172748965577137
"Cc1noc([C@H](NC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)C(C)C)n1
",2.60874,0.838100054442,2.889098738783717
"O=C(NCCCCn1cc[nH+]c1)NC[C@H]1CN2CCCC[C@@H]2CO1
",0.6349,0.730860196876,4.157146957328837
"C#CC[C@H](C)OC(=O)Cc1nc2nc(C)cc(C)n2n1
",1.23864,0.6257369840879999,3.375839285891216
"O=C(COc1ccccc1)N1CCC[C@H](C(F)(F)F)C1
",2.8663,0.848760553204,2.3944337014756325
"Cc1nc(C)n(-c2ccccc2NC(=O)N[C@@H](CO)c2ccco2)n1
",2.33224,0.661232976132,2.9827644912780173
"C[C@H]1CCC[C@@H]([NH+](C)CC(=O)NC(=O)NCCc2cccs2)C1
",1.2098,0.7388945067939999,4.236594908895391
"Cc1cc(N2CCC([NH2+]CCO)CC2)n2c(nc3ccccc32)c1C#N
",1.1921,0.749746311497,3.4982239510021227
"CC(=O)Nc1ccc(C)c(NC(=O)NCc2cccc(OCC(C)C)c2)c1
",4.30992,0.652134933223,1.9398010387610984
"Cc1cccc(-n2c(C)cc(C(=O)N[C@H](CO)c3ccco3)c2C)c1
",3.45896,0.7324855845129999,2.759826175227868
"O=C(NNc1cccnc1Cl)c1cccn1Cc1ccccc1
",3.3417,0.547927537391,2.238101196624811
"C=C(C)COc1ccccc1C(=O)Nc1cccc(F)c1
",4.0329,0.8117887965199999,1.7842793440306046
"C/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(O)cc1O
",2.7795,0.5472469771949999,2.162181359512296
"CC1(C)CCCC[C@]1(O)[C@H]1[NH2+]Cc2ccccc21
",2.136,0.7852296407610001,4.2640855795856565
"[NH3+]Cc1ccc(C(F)(F)F)nc1N1CCO[C@@H]2CCC[C@@H]21
",1.6,0.910585955586,3.9738292430035926
"Cc1ccc(NC(=O)CCCS(=O)(=O)c2ccccc2)cc1
",3.18762,0.8766905756129999,1.6780044986259632
"O=C([C@@H]1N=CO[C@H]1C1CC1)N(CCc1c[nH]c2ccccc12)Cc1cccnc1
",3.3399,0.662420827884,3.614879690499581
"O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OC(F)(F)O2
",3.7488,0.809376783421,2.197779148264553
"O=S(=O)([N-]c1ccc(-c2ccc3nncn3n2)cc1)c1cc(F)ccc1F
",3.4636,0.5240671560360001,3.275357929869989
"C[C@@H](NS(=O)(=O)NCc1ccccc1)c1nnc(N)s1
",0.8055,0.742463092059,2.964338921255852
"CC[C@@H](C)CN(C)C(=O)Cn1c(-c2scnc2C)nc2ccccc21
",3.97272,0.648052342992,3.0597793620410565
"CCc1ccc(C)[n+](CC(=O)NCCc2ccccc2C)c1
",2.5122400000000003,0.815529659998,2.394973977534152
"O=[N+]([O-])c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1F
",3.7814,0.611152739487,3.06617236537144
"C[C@H]1C[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1
",1.975,0.912043829124,2.8682394557725064
"CCC(CC)[NH2+]CC(=O)Nc1ccc(N(C)C)cc1
",1.4431,0.790707907951,3.1157264583174165
"COC[C@@](C)(NC(=O)CCn1nc2ccccn2c1=O)c1ccccc1
",1.5641,0.7048897681999999,3.0081215416720006
"CSCC[C@@H](NC(=O)[C@H](C)n1cccn1)c1nnc2ccccn12
",2.0974,0.7130080136929999,3.4183946750734298
"COCc1c(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)oc2ccccc12
",2.7036,0.62284506111,2.880529825722244
"Cc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3)n2)cc1
",4.5273400000000015,0.34027547232,2.3797175541987965
"C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
",1.5155,0.793875445689,3.826492437555346
"O=C(NCC(=O)N1CCC(Cn2cnc3ccccc32)CC1)c1ccccc1
",2.7049,0.741119393242,2.0887683326551585
"CC[C@@H](C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)C[S@@](=O)C2)c1ccccc1
",3.7755,0.652529652105,3.2765861027549392
"OCC1CCN([C@@H]2CCC[NH+](Cc3cccnc3)C2)CC1
",0.3332,0.858823868221,4.2176018341631165
"CC[NH2+][C@H](c1ccsc1)[C@H]1CCO[C@]2(CCSC2)C1
",2.6748,0.920919214643,5.463789200238637
"Cc1n[nH]c(C(=O)N(C)CC(=O)[O-])n1
",-2.06498,0.636704986013,3.6334177998293526
"CC(C)(C)OC(=O)N1CC2(C[C@@H](C(=O)[O-])CO2)C1
",-0.2377,0.668568118534,4.206636952446018
"CC[NH+](CC)[C@H](C)CNC(=O)N1CCC[C@H](NC(C)=O)C1
",-0.3903,0.648436414896,4.093537827371945
"C[C@@H]1SCCN(Cc2ncn(-c3ccccc3)n2)[C@H]1c1ccccc1
",3.9459,0.689237986009,3.3289457385535552
"CC(C)(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccc([N+](=O)[O-])cc1
",3.0866,0.650369228034,2.3576246309130955
"CC[NH2+][C@H](c1ccccn1)[C@@H]1CCOC2(CCCC2)C1
",2.4454,0.916106219981,4.67189888262407
"Cc1nc(-c2cccc(-c3noc(C(=O)NCc4cccs4)n3)c2)cs1
",4.1600199999999985,0.538740126526,2.391066736427222
"Cc1cc(C)cc(OCCNC(=O)c2c(C)cc(C)cc2C)c1
",4.0375,0.815842416956,1.9833331795672395
"COc1cc(C[NH+]2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc(OC)c1OC
",1.8561,0.696802389596,3.7104411632690697
"Cc1cccc(-n2ncc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)ncnc32)c1
",3.66534,0.474876271432,2.4663521046395616
"CC1(C)CCC(C[NH3+])([C@H](O)c2cccc(F)c2F)CC1
",2.8267,0.8746942660889999,3.8065650201569503
"COC(=O)c1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)C2)c1
",1.4915,0.7240859671619999,3.532335381877168
"COc1ccc(COC[C@@H](O)CN2C(=O)CC3(CCCCC3)C2=O)cc1
",2.2821,0.7556899284309999,3.2447320969988445
"CC(C)[C@@H]1C[C@@](c2ccccc2)([C@@H](C[NH3+])CO)CCO1
",1.6098,0.866998851241,4.2570598493180665
"COC(=O)/C(C(C)=O)=C(\C=C\C=C\[NH+](C)C)N(C)C
",-0.2215,0.245504272277,4.295162601295317
"Cc1noc(C)c1CC(=O)N1CCOC[C@H]1C1CC1
",1.47134,0.8375157496279999,3.025135468725444
"C[C@H]1C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
",2.9776,0.877007102449,2.599217932526832
"CC/[NH+]=C(/NC[C@@H]1CCO[C@H]1C(C)(C)C)N1CCN(c2ncccn2)CC1
",0.0959,0.590089399355,4.196104442398913
"CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
",1.0529,0.786082199953,2.288682454339669
"Cc1cc(=O)[nH]c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1
",2.99552,0.493903587334,2.498818470752642
"CC1(C)COC(=O)[C@@H]1OC(=O)Cc1cccc2cccnc12
",2.2721,0.815080773081,2.9784455348058683
"Cc1nc(-c2ccc(CNC(=O)c3ccccc3SC(F)F)s2)cs1
",5.42472,0.547955500239,2.468324692297985
"CN1CCO[C@H](c2ncc3c(n2)CCCC3=O)C1
",0.9987,0.7511592056,3.3154356566745875
"O=C1C(=Cc2ccccc2I)C(=O)c2ccccc21
",3.7538,0.428183081564,2.123584840960415
"CC[C@@H](NC(=O)Nc1ccc(C)s1)c1cccc(S(N)(=O)=O)c1
",2.9767200000000003,0.762321741949,2.8500032834536317
"Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1
",3.9142,0.8338575491429999,3.165449501685144
"CN(Cc1ncnn1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
",0.544,0.599907564739,2.4389926082864197
"N#Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
",2.10928,0.772364173792,2.086204489463661
"CCCOc1nc(Oc2cccc(Cl)c2Cl)ccc1N
",4.5517,0.840734135549,2.2626905206661623
"O=C(NCC(C1CC1)C1CC1)c1cc(Cl)ccc1-n1cnnn1
",2.4817,0.8814595709209999,2.5375951575892177
"COc1ncnc2c1nc([C@H](C)Cl)n2CC(C)(C)C
",3.1808,0.799773296836,3.2724226026791694
"Cc1nc(Nc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])sc1C
",4.1817400000000005,0.442647574359,2.5233960236884165
"O=C(C=C1CCC1)OCc1ccnc(Cl)c1
",2.8885,0.457348143292,2.485210013809871
"O=C(CCOCC(F)(F)F)Nc1nc(-c2cccc(F)c2)cs1
",3.8567,0.616836100654,2.226332321050757
"O[C@H]1CN(Cc2ccc(Cl)s2)Cc2ccccc21
",3.4507,0.890820298301,2.787780035372812
"COc1cc(SC)ccc1C(=O)Nc1nc2c(C)cccc2s1
",4.58752,0.672479365173,2.1224682936838932
"O=C(OCc1nncn1C1CC1)c1ccc(N2CCCCC2=O)cc1
",2.4869,0.780869852828,2.390926236176643
"CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(-c2ccccc2Cl)o1
",4.0298,0.8039278445550001,3.1152224596445213
"CCOc1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br
",2.3051,0.84282765384,2.609627657519587
"CCC(CC)[C@@H](CC)[C@H](C)O
",2.8296,0.647543190956,3.4569456999750034
"CCCCCNC(=O)c1ccc2c(c1)CCO2
",2.5415,0.7921999134829999,1.8123199570367883
"C[C@@H]1CCc2[nH]c3ccc(C(=O)NC4CC4)cc3c2C1
",3.1849,0.850360784748,2.6342512549747643
"C[C@H]1C[C@@]2(CS1)C(=N)NC(=O)N2C1CC1
",1.41547,0.716082397302,5.132462242224422
"CCCN(CCC)C(=O)c1ccc(Br)nc1
",3.1063,0.768849900994,2.177126097725955
"COc1c(C)cc(S(=O)(=O)N2CCN(C(C)=O)CC2)c(C)c1C
",1.47326,0.843947829964,2.211969028963745
"Cc1noc(-c2cccnc2NC[C@H](O)C2CCCC2)n1
",2.40302,0.878829814745,3.0099560230034825
"Fc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(F)c1F
",0.8732,0.6070100943469999,4.584695097370672
"CCCNC(=O)[C@@H]1N=NC2=C1C[C@H](C)CC2
",2.4211,0.7814140310940001,3.9394517511140186
"Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1
",3.38744,0.530858205801,2.4805408669130387
"C[C@@H](Sc1ccc(Cl)cc1)C(=O)N(CCC#N)Cc1ccco1
",4.35608,0.668236800831,2.787636453360648
"NC(=O)c1cccc(COC(=O)C2CCN(C(=O)c3ccccc3)CC2)c1
",2.3811,0.8233788213709999,1.8877413464534063
"Cc1nc(N)sc1C(=O)N/N=C/C=C1/N(C)c2ccccc2C1(C)C
",3.06082,0.646949439512,2.773916119119786
"O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl
",3.5742,0.717400213649,3.22191658965912
"O=C(c1cn(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)nn1)N1CCCC1
",2.6931,0.620984386726,2.395808318987012
"CCCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1
",4.59052,0.6624182811079999,1.8011537152815258
"CCCCOCC(=O)N[C@H](C#N)C(C)(C)C
",1.85758,0.7076385043250001,3.108893304509449
"O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C2=NC=NC3=NC=N[C@@H]32)C1
",2.6053,0.83987620831,3.839256012736042
"C/[NH+]=C(\NCc1cccc(C)c1)NCc1ccc(C)s1
",1.31074,0.592754083185,2.9545489937720038
"CCC1(CNC(=O)NC2CCN(c3cccc(C)[nH+]3)CC2)CC1
",2.26732,0.8768634842030001,3.4423624948673255
"CCC[C@@H](CC)[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.4843,0.7958738877779999,4.798303492910043
"O=C(c1cc(O)c(O)c(O)c1)N1CC=C(c2ccccc2Cl)CC1
",3.3863,0.71446864564,2.4014897500290537
"Cc1cc(C)n(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)n1
",4.11994,0.626640786077,2.550327607398824
"CC(C)(C)NC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12
",2.0903,0.7704765810009999,3.384612096488393
"CN(C)C(=O)CN(Cc1ccoc1)CC(F)(F)F
",1.7321,0.8186040241410001,2.6959961952226834
"COc1cccc(CN2C[C@@H](C(=O)N(C)Cc3cccc4cnccc34)CCC2=O)c1
",3.6406,0.5982647185100001,2.7896888834240894
"Cc1cc(-c2cc(=O)n(CC(=O)NC(C)C)nc2-c2cccs2)on1
",2.45982,0.756127211028,2.6388938735392795
"COC(=O)c1c(F)cccc1NC(=O)[C@@H]1Cc2cc(C)c(C)cc2O1
",3.1713400000000003,0.8572592036390001,2.7427496248217533
"COCCN1CC[NH+](CC2(CS(C)(=O)=O)CCC2)CC1=O
",-1.4252,0.6613308968339999,4.444666529408208
"CCCc1nnc([N-]S(=O)(=O)c2c(C)cc([N+](=O)[O-])cc2C)s1
",3.40974,0.566976262644,3.4579740161500134
"NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
",2.8348,0.707789936866,2.021784280597009
"OC[C@@H]1CCCCN1c1ccncn1
",0.8278,0.767450577472,2.7701979155233167
"COCC[NH2+]C/C(C)=C/c1cnn(-c2ccccc2)c1
",1.4854,0.78362084138,3.2972444426062917
"C[C@](O)(c1ccccc1Br)C1(C#N)CCCCC1
",4.13068,0.858395364984,3.5001868046035822
"N#CCCCC(=O)c1ccccc1I
",3.16778,0.479697178824,2.253071118236516
"Cc1cccc(/C=C\C(=O)OCCNC(=O)c2ccncc2)c1
",2.37642,0.505469575325,2.049240472274532
"O=C(NCCc1ccc(F)cc1)Nc1cnn(C[C@@H]2CCCO2)c1
",2.5654,0.852300553156,2.6147213694148714
"CC(=O)N1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2C)CC1
",1.2464,0.769251093751,2.7974125488542434
"CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)C2CCC2)C3)c1
",4.22352,0.757576097196,2.8665265919133827
"CCc1nc2ccccc2n1CC(=O)NNC(=O)CCc1ccccc1
",2.3789,0.6707358296670001,1.986218412540584
"CN(Cc1cc(O)ccc1[N+](=O)[O-])C1CCN(S(C)(=O)=O)CC1
",1.1562,0.6433197361940001,2.4733159516338823
"CC[C@H]1CN(C(=O)Nc2ccc(Br)nc2C)C[C@@H](C)O1
",3.18372,0.827956825652,3.3919466236046767
"CC(=O)Nc1ccc(NCc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
",2.8698,0.656091140333,2.2601798079918662
"CCN1CCO[C@H](Cn2ccc(C(=O)C(C)C)c2)C1
",2.0475,0.766920188683,3.2035209549373462
"O=C(Cc1cccc2ccccc12)NCCOc1ccc2c(c1)OCO2
",3.3062,0.681749115764,1.965169549403722
"C/C(=C/C(=O)[C@H](C#N)c1nc(C(C)C)cs1)c1ccccc1Cl
",5.19968,0.673966865934,3.2164494372997865
"Cc1nc([S-])sc1CC(=O)N1CCC(C)CC1
",2.15832,0.774074901289,3.080448905899476
"CN(C)C(=O)c1cccc(NC(=O)c2cncn2-c2ccccc2)c1
",2.8264,0.7922225665620001,2.0498393185168364
"CC[C@@H]([NH2+]CCN1CCCS1(=O)=O)c1ccc(C)cc1
",1.04502,0.864638031979,3.951688371805302
"COc1nc(NCCCC(=O)NC2CC2)ccc1N
",1.1431,0.6508279626560001,2.245701773713197
"C[C@@H]1CCCC[C@@H]1OCC(=O)NCC(C1CC1)C1CC1
",3.1341,0.7668871960439999,3.226432038190092
"COc1cc(C2=Nn3c(nnc3-c3ccc(C)cc3)SC2)cc(OC)c1OC
",3.63742,0.638664153559,2.5181598523549718
"CNC(=O)NC(=O)[C@H](C)n1cnnc1C#N
",-0.83362,0.7092154056800001,3.390720955927798
"CCOc1ncccc1C(=O)N1CCCC[C@@H]1c1ncc2c(n1)CC[NH+](C)C2
",1.2085,0.8710226196140001,4.1613446665821945
"COc1cc(CNCc2cccs2)c([N+](=O)[O-])cc1OC
",2.9633,0.622547803202,2.1490738681505515
"CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(-n4cccc4)cc3)ccc21
",4.5011,0.667136192652,2.4041122227834397
"C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
",2.0715,0.614904199085,2.2215748691276804
"CCCC[NH+](C)CC(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1
",-1.4056,0.6626466389769999,3.62751727559824
"COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1cccnc1
",0.4674,0.650412807558,3.64615084597507
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1C
",2.337,0.860840470228,2.898412098685601
"COc1cccc(C(=O)N[C@@H]2CCCN(c3ccc(F)cc3C)C2)c1F
",3.68062,0.8797177541399999,2.5747129608045154
"CC(=O)N1C(=O)[C@]2(S[C@H](C)C(=O)N2c2ccc3ccccc3c2)c2ccccc21
",4.0542,0.593612218261,3.737082600288822
"COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc3S2)cc1
",5.52084,0.545084170505,2.6774541624277215
"C[C@@H](O)c1cccc(NC(=O)c2ccccc2C(=O)c2ccccc2)c1
",4.2232,0.653220257294,2.211649608200066
"C[NH+]1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
",1.601,0.744784648075,3.0234664564825504
"COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC
",4.8106,0.372840735922,2.9541981056500686
"CCC[NH2+]C1C[C@@H]2CCC[C@H](C1)N2CCC(=O)NC1CC1
",1.014,0.7465238846500001,5.004232268805803
"Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1
",2.5224,0.8742161124700001,2.075348925471957
"O=C(c1ccc([N+](=O)[O-])cc1F)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",0.8731,0.65460484466,4.632659144835365
"COc1ccc(F)cc1NC(=O)c1ccnc(OC2CCC2)c1
",3.4129,0.899465484579,2.040618352855491
"CSc1ccc([C@H](Cl)Cc2ccc3ccccc3n2)cc1
",5.4793,0.453490704745,2.6100473218685534
"CCOc1ccc(-c2c[nH]c(-c3c[nH]cn3)n2)cc1OCC
",3.2642,0.719995909078,2.921558212955988
"CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(c5ccc(C)cc5)SC4=NC3=O)o2)cc1
",5.09919,0.382837462863,2.715044524327789
"C[C@H]1C[C@H](NC(=O)C[C@@H](C)c2ccc(F)cc2)CC[NH+]1Cc1ccccc1
",3.0715,0.796537700494,4.119818495314267
"CCC[NH+](CC)[C@H]1CCC[C@@](CO)([NH2+]CC)C1
",-0.4418,0.579551974608,6.06262526050415
"CC(C)CN(CC[NH+](C)C)C(=O)Nc1ccnn1C1CCCCC1
",2.0227,0.804238515784,3.3728305077787675
"Cc1ccc(CNS(=O)(=O)Cc2ccc(C)cc2)cc1
",2.9230400000000003,0.91159418474,1.7162767844024283
"O=C(CC[N-]C1=NC(Cl)=N[C@H]2N=CN=C12)NCc1ccc2c(c1)OCO2
",1.6112,0.797954467086,4.330156447022695
"CCc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1
",3.777,0.813166215238,2.2403449451890083
"O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCCC[C@@H]1C1OCCO1
",2.1324,0.896272268792,3.3634054401267686
"CSc1ccc(/C=N\NC(=O)CSCc2ccc(Cl)cc2)cc1
",4.4454,0.428835983246,2.1149824303164912
"CCC[NH2+][C@H]1COC[C@H]1C(=O)NCc1sccc1CC
",0.9151,0.797820284751,4.493799476015424
"CCn1c(C)cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C)c1C
",5.1367400000000005,0.226085575993,2.6247144941707976
"COc1ncccc1CS(=O)(=O)[C@@H](C)CC(=O)[O-]
",-0.4665,0.7213819646680001,3.4657771507574267
"Cc1cc(F)cc([N-]S(=O)(=O)c2c[nH+]c[nH]2)c1
",1.67042,0.912427933817,4.790331066292273
"COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O
",5.04042,0.171195351765,2.672290376501799
"CCOc1cccc(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)c1
",4.39658,0.6751517769769999,2.026028920417904
"Cc1nnc(-c2cc(C)n(-c3cccc(C(=O)N[C@@H](C)c4cccc5ccccc45)c3)n2)o1
",5.18334,0.393716147143,2.8424684887871123
"COc1cccc(CC(=O)N(CCC#N)CCC#N)c1
",1.89366,0.7631014060089999,2.247746564622208
"CC(C)c1ccc(C[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)cc1
",1.83,0.866750115266,3.274882080666142
"Cc1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccccc4C)s3)C2)cc1Cl
",5.47214,0.5142575147389999,2.78320378203888
"Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1
",2.72412,0.719846233031,2.072155531102144
"CCn1cnnc1CCNc1ncc(C)cc1[N+](=O)[O-]
",1.5642200000000002,0.6404767579890001,2.6534314547320967
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)C2)cc1
",1.5943,0.6030369100490001,3.1084396718324268
"N#C[C@H](OC(=O)COC[C@@H]1CCCO1)C1CC1
",1.02738,0.656326213327,3.5604498576062418
"C[C@@H]1C[NH2+]C[C@@H](C)N1S(=O)(=O)c1ccc(CC#N)cc1
",0.09738,0.881536665934,4.093596693534746
"CC(=O)Nc1nc(CN2CCO[C@@H](CC(=O)[O-])C2)cs1
",-0.5577,0.814932277208,3.268417767409699
"Cc1ccc(NC(=O)CS)c(Cl)c1
",2.5167200000000003,0.728808391951,1.9519237060527832
"CN(CC(=O)c1cn(CCC#N)c2ccccc12)[C@H]1CCS(=O)(=O)C1
",1.85658,0.7400701632719999,3.078418263139958
"Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccco2)cc1S(C)(=O)=O
",2.73372,0.935077107438,2.989915964604398
"COc1ccnc(NC(=O)[C@H]2CCCC[NH+]2Cc2cccnc2)c1
",1.0613,0.8732901839659999,4.064828827008451
"Cc1nsc(NC(=O)[C@@H]2C=C[C@@H]([NH3+])C2)c1C(=O)[O-]
",-1.05988,0.71520704446,4.869076566749752
"Cc1nnc(NCCNC(=O)OC(C)(C)C)c(C#N)c1C
",1.90172,0.826802580992,2.4973598292233774
"CCn1c(C)cc(C[NH2+][C@@H]2CCCCC[C@@H]2C)c1C
",3.1570400000000003,0.7948704487970001,4.139453989972353
"CCN1C[C@H](C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1=O
",2.9209,0.7859549001970001,2.9695313996212853
"CC(C)NC(=O)N1CCC(Cc2cccc(F)c2)CC1
",3.1982,0.89101270312,1.9772644217650652
"CC(C)[C@@H](C[NH3+])N(C)CCS(C)(=O)=O
",-0.7707,0.6721913164579999,3.987757282985124
"CC(C)N(C)C(=O)[C@H](C)SCc1cccc(F)c1Cl
",3.9676,0.791862281709,2.9628295529054154
"CC[C@H](C[NH3+])[C@](C)(O)c1cc(F)c(Cl)cc1Cl
",2.6081,0.816415541318,4.1188127946691795
"CC(C)N(CC(F)(F)F)C(=O)N(CC(=O)[O-])C(C)(C)C
",1.2295,0.7931246345980001,3.3315161093631795
"COc1cccc2c1C(=O)O[C@H]2S(=O)(=O)c1ccccc1
",2.3381,0.814974565709,2.8933156613645665
"Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",4.5262400000000005,0.399689593379,2.3337980964716003
"CCc1nsc(NCCNS(=O)(=O)c2ccc(C)cc2)n1
",1.79932,0.763417905529,2.3200410128702402
"CCC(CC)(NC(=O)Nc1ccccc1)C(=O)[O-]
",1.1168,0.8306306783949999,2.5986141701049448
"Cc1cnc(NC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)s1
",4.24052,0.620850540401,2.1923201419187883
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2F)cc1
",4.1468,0.4456578635140001,3.0724409770669414
"CN(C)c1ccc([C@H](O)CNC(=O)c2ccccc2[N+](=O)[O-])cc1
",2.1242,0.627395672007,2.453392518266021
"CN(C)c1nccc(N2CCN(Cc3ccccn3)CC2)n1
",1.2598,0.856701170802,2.242739703340604
"C[NH2+]Cc1cc2ccccc2nc1N(C)[C@H]1CCSC1
",1.8697,0.938087780138,3.782288097080027
"C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+]1CCC[C@H](c2ncc[nH]2)C1
",1.2554,0.79136384521,4.8542694763022345
"Cc1cccc(C)c1-n1nnnc1COc1ccc(C=O)cc1
",2.67064,0.675064318141,2.250238374372435
"CCC[NH+](Cc1cccn1C)C1CCN(c2cc(C)[nH+]c(C)n2)CC1
",1.31494,0.868775398657,4.860772941982241
"c1ccn2c(Cc3ccc(NCc4nc5c(s4)CCC5)cc3)nnc2c1
",3.8774,0.567140201454,2.523089252777272
"CCOC(=O)[C@@]12NC(=O)C(=O)[C@@]1(C(=O)OCC)C[C@H]2c1ccccc1
",0.7242,0.487925073429,3.8626881472461294
"COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)c1
",2.6575,0.7536767051919999,2.1276417128567062
"Cc1ccc(-c2n[nH]c(SCC3=NC(=O)[C@@H]4SC=CC4=N3)n2)cc1
",2.88102,0.8460641317030001,3.961295435348937
"Cc1ccc(C)c(C(=O)Cn2nnc(-c3ccccc3)n2)c1
",2.83984,0.68881808777,2.0026794011428013
"Cc1c(C(=O)N2CCCC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
",3.51542,0.5189338966629999,2.4383292426771845
"CCc1nn(C)cc1NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",2.3336,0.8078552873829999,2.7946896489043556
"O=C(Cc1csc(-c2cnccn2)n1)N(CC1CC1)C1CCCCC1
",3.7139,0.76921517898,2.5634773689479804
"CCC[C@@H]([NH3+])c1ccn(Cc2nc(C)cs2)c1
",2.38442,0.870262196698,3.9373052296829916
"Cc1ccccc1[C@H]1CN(C(=O)NCCCCn2cc[nH+]c2)[C@@H](C)CO1
",2.56242,0.806192970134,4.0993019959985775
"CCN1CC(=O)Nc2cc(C(=O)N(CCC#N)CC(C)(C)C)ccc21
",2.86698,0.885728627893,2.759457571018272
"O=C(CCSc1ccccn1)Nc1ccc(OC(F)F)c(Cl)c1
",4.4573,0.710342274851,2.160947820311112
"CC(=O)c1ccc(NC(=O)[C@@H](C)Cc2c(C)noc2C)cc1C
",3.61976,0.83360723844,2.7279212558038615
"CCC1(CNC(=O)NNC(=O)c2ccccc2O)CC1
",1.5264,0.634920966686,2.340050061125704
"CCOC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
",2.3905,0.7990575146850001,1.9355995236432515
"CCOc1cccc([C@H]([NH3+])CSc2ccc(C)cc2)c1
",3.4690199999999995,0.808466142225,2.959392955379622
"N#Cc1ccc(S(=O)(=O)CCN2CCCc3ccccc32)cc1
",2.78478,0.8614124596200001,2.164467745001806
"Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)n(-c2ccccc2)n1
",4.88282,0.437047358255,3.817181767972317
"CC(C)[C@@H](C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1)N1CCCC1=O
",0.3551,0.6702504951470001,3.4227906318889785
"C[NH+](Cc1cc2ccccc2nc1N)CC(C)(C)O
",0.6026,0.768373157656,3.7942561564557113
"COC(=O)c1c(NC(=O)CSc2ccccn2)sc2c1CCC2
",3.1492,0.654852163634,2.2334215911556523
"CC(=O)Nc1cccc(-n2cnn(C[NH+]3CCc4ccccc4C3)c2=S)c1
",1.96039,0.6843853718459999,3.8265284410414035
"COc1cc(C(=O)N[C@H](C)C(=O)N2CCCCC2)nc2ccccc12
",2.3742,0.927302744162,2.481861349349522
"COc1ccc(C[NH+]2CCC(c3nnsc3S(C)(=O)=O)CC2)cc1CO
",0.405,0.7476833321699999,3.8765664757650296
"C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(N)=O
",2.4932,0.730323588742,2.6045626918423785
"Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1c(Cl)cccc1Cl
",3.86944,0.800777434607,2.111010822858617
"CCN(C(=O)[C@H]1SCCc2ccccc21)c1nc(C)cs1
",3.83502,0.835048653517,3.2982297682746067
"N/C(=N/O)[C@@H]1CN(C(=O)[C@H]2CCCCO2)CCO1
",-0.4707,0.313209294277,3.5428801497214018
"CC(C)(C)c1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ncccn2)n1
",3.08378,0.776299143647,2.3334979826143467
"CC1(C)CN(c2ccc(C(F)(F)F)cc2N)C1=O
",2.6604,0.619125271166,2.551443576564745
"CO[C@@H](CNC(=O)COc1ccccc1F)C(C)(C)C
",2.3818,0.8721858044670001,2.672362456054387
"O=c1[nH]c2ccccc2c(=O)n1C[C@H]1CCCO1
",0.8688,0.8679624180940001,2.4797936448402678
"Cc1nc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)nn1-c1ccc(F)cc1
",4.6257199999999985,0.460667447849,3.0516366737592664
"CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCCN(c2ccccc2)C1
",4.081,0.815773303171,2.3383099767603266
"O=C(NCc1ccccc1CN1CCOCC1)C(=O)Nc1cccc(F)c1F
",2.0519,0.77185082013,2.1595288908165085
"Cc1oc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCCO3)c(C#N)c1C
",1.19272,0.850485310388,3.884031822764473
"COCc1nc(C)cc(N[C@@H]2CCC[C@H]2C(N)=O)n1
",0.99732,0.839291664515,3.3194507969389697
"O=C(N1CCC(C(=O)[O-])(n2cc[nH+]c2)CC1)C1(c2ccccc2)CC1
",0.1016,0.813706625792,3.7668462524279978
"CCO[C@H]1CCCN(C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)C1
",0.7967,0.819778565269,4.574618922102396
"CCc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)cc1
",5.4578,0.583043343765,2.5839956712968064
"CN(C)c1nc2ccccc2cc1C[NH+]1CCc2c([nH]c(N3CCOCC3)nc2=O)C1
",0.3619,0.647702993334,3.989042159137141
"O=C([O-])c1cc(N2Cc3ccccc3CC2=O)ccn1
",0.5344,0.811082547038,2.7261214634076314
"CCCCc1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)n1N
",3.1072,0.582168301108,2.5936885169701154
"CCN1CCN(CC(=O)NC[C@H](C)[NH+](C)C2CC2)C(=O)C1=O
",-2.1411,0.559500268181,4.195238314829888
"O=C(Nc1cc2cccc([N+](=O)[O-])c2oc1=O)c1cccs1
",3.015,0.449476169679,2.357587128898915
"C[C@H](CCc1ccco1)NC(=O)c1cccn1CC(=O)[O-]
",0.5821,0.822811087845,3.2556131841807323
"N#CCc1ccc(OC[C@@H](O)C[NH+]2CCc3cncnc3C2)cc1
",-0.07642,0.799850680614,4.30732245338208
"Cc1cc(C)c2sc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)nc2c1
",4.66804,0.595935665271,2.3126634112307336
"O=C(Nc1ccc(Oc2ncccn2)cc1)N1CCCC[C@@H]1CO
",2.6476,0.897504035889,2.62615433644784
"Nc1cccc2c1C(=O)NC2=O
",0.1524,0.431957162603,2.2726940089602863
"C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)NC1CCCCC1
",4.065,0.7673504152680001,2.5659367556333788
"CCOc1cccc(CN2CCO[C@@H](C)[C@@H]2C)c1OC(F)F
",3.2959,0.79192473235,3.315611550985229
"COc1cccc(F)c1[C@@H](C)[NH2+][C@H]1CC(=O)N(C2CC2)C1
",1.222,0.897817569815,3.980408593810589
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c1
",0.3857,0.799806643091,3.7920139162941653
"CN(C[C@H]1CCCC[NH+]1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
",2.6512,0.72894231552,4.281351064159987
"COCc1cccc(CNc2ccc(I)c(C)n2)c1
",3.75312,0.7928742116130001,2.2389822768578505
"Cc1cc(S(=O)(=O)N(C)CC2CCCC2)sc1Br
",3.62972,0.8083708032100001,2.589882615944818
"COc1ccc(-n2ncc3c2C[C@@H](c2ccc(F)cc2)CC3=O)cc1
",3.9327,0.703216735264,2.613461999403695
"COc1ccccc1C(=O)NCS
",1.3123,0.572540942234,2.0232243653934407
"Fc1cc(F)c(F)c(NC[C@H]2C[C@H]3CC[C@@H]2C3)c1
",3.952,0.778705128599,4.014069096989982
"CC(C)Oc1cccc([C@@](C)(O)c2cccc(Cl)c2)c1
",4.383,0.866743964665,2.5086320131639432
"CON(C)C(=O)CN1CC[NH+](CC2CCCCC2)CC1
",-0.213,0.733357009462,3.7598145808165393
"[NH3+]C1(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)CCC1
",0.7111,0.801433947912,3.952077434789276
"CC[C@H](C)C(=O)Cn1cnc2c(F)cc(Br)cc2c1=O
",2.9133,0.8519524955850001,3.01609578938772
"Cn1cccc1C(=O)N1CCCC[C@H]1CN1CCOCC1
",1.352,0.852758868963,2.766043538766409
"CS(=O)(=O)CCC(=O)c1ccc(F)cc1
",1.4431,0.742818610213,1.8396304264962249
"CC(C)c1nc(N2C[C@H](C)OC(C)(C)C2)sc1C(=O)[O-]
",1.6337,0.8554326669840001,3.7561515223340183
"CCOc1cc(F)ccc1NC(=O)c1cnn(-c2cccc(Cl)c2)c1
",4.3158,0.7072794555480001,2.0643192751798924
"CCC(CC)NC(=O)[C@@H](C)[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
",1.2427,0.734846969811,3.910944573027909
"COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1Cl
",2.1663,0.86714343029,2.3009335694998883
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)C1
",1.6736,0.7427163745730001,4.072188045475738
"COCCN(C[C@@H]1C=c2cc(C)ccc2=[NH+]C1=O)C(=O)C(C)C
",-1.23688,0.753511923828,4.129201085651434
"O=C(CCCc1ccccn1)Nc1cc(F)ccc1O
",2.8877,0.8174177803910001,1.898988669885366
"O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc21)NCc1cccs1
",1.3646,0.726353213926,2.3973675926666336
"COc1ccc(OCCc2cc([C@H]3CCN(C(=O)c4cccnc4)C3)n[nH]2)cc1
",3.0645,0.660538667365,2.8506590331645647
"C=CCN1C(=O)N/C(=C\c2ccc(C)o2)C1=O
",1.66672,0.493555052275,2.617183112118788
"CC(=O)N[C@@H](C(=O)NCC(C1CC1)C1CC1)C(C)C
",1.6995,0.742476984648,2.8066726298284905
"O=S(=O)(/N=C([O-])/C=C/c1cccc(F)c1)c1cccc2cnccc12
",2.5348,0.530931093363,2.8374026987985275
"c1cc(C[NH2+]C[C@H]([C@H]2CCOC2)N2CCOCC2)c2c(c1)OCCO2
",0.2585,0.817546906961,4.082958204250022
"CC1(C)CS(=O)(=O)N(c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)C1=O
",3.2455,0.73783010149,2.585089462744582
"CC(C)(C)Oc1cc(CNC(=O)c2ccc3nnnn3c2)ccn1
",1.6266,0.7895603785850001,2.652590722542054
"COc1ccccc1N([C@@H](C)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1
",3.7079,0.56159912912,2.8705242570392397
"CC[C@@H](C(=O)N[C@H](C)[C@@H]1COc2ccccc21)N1CCCC1=O
",2.0683,0.908480542397,3.5814630745758653
"NC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)C1
",2.2695,0.8709212246570001,3.22182056353242
"O=c1ccc(-c2ccco2)nn1CCNS(=O)(=O)/C=C/c1ccccc1
",2.0936,0.6890997590889999,2.4779968740790466
"O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1F
",4.9156,0.776374952942,1.7089096415452831
"CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2csc(N3CCCC3=O)n2)c1
",3.2762,0.561725008165,2.394824802412842
"Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1OC1CCCC1
",4.80702,0.738943870657,2.8546581532498467
"CC[NH2+]CCS(=O)(=O)N(C)Cc1cccc(C)n1
",-0.26508000000000004,0.719017634801,3.4402512187705647
"CCc1cc(OC[C@@H]2CN(CC)CCO2)c(C(=O)[O-])s1
",0.7735,0.789118234646,3.4393089762009064
"C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C)nn23)CC1
",2.94754,0.682494447053,3.6303847598525367
"CCN1CC(=O)Nc2cc(C(=O)O[C@@H](C)C3CC3)ccc21
",2.4203,0.864469821425,3.000456770927125
"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1
",2.08462,0.8223435420399999,2.7339769980691027
"CC(C)(C)c1ccc(C(=O)NNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1
",2.7928,0.667910580514,2.1902259262810446
"Brc1c2c(nc3ccccc13)CCCC2
",3.8761,0.679096594477,2.173531370552169
"COc1ccccc1C(=O)[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2C)C1
",4.78382,0.7349080290610001,2.4742640530002955
"COc1cc(CC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc(OC)c1OC
",-1.5258,0.5662097593600001,3.198424633834956
"CC1(C)NC(=O)N(CCN2CCCC[C@H]2c2nc3ccccc3s2)C1=O
",3.1537,0.8259674402699999,2.9385932672437267
"[O-]C1CC(C[NH2+][C@@H]2CCOC3(CCCC3)C2)C1
",0.1805,0.782984266801,5.333191718969697
"C[C@@H]1CCN(C(=O)Nc2ccc(-n3ccnn3)cc2)C[C@H]1O
",1.5019,0.888794612596,3.141108830754641
"NC(=O)C1(Nc2ccccc2)CC[NH2+]CC1
",-0.3202,0.676194363101,3.5017320873884668
"Cc1noc(C)c1[C@H](C)C[NH2+][C@@H](C)C1CCCCC1
",2.92714,0.8813609744750001,4.207407255574674
"O=C1N[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)Nc2ccccc21
",4.1646,0.496315925498,2.9684104003598293
"C[C@@H](C(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1)c1ccsc1
",4.0851,0.740738143547,2.8412442965585942
"CC[C@@H](C)C[C@H](C)NC(=O)Cc1c(C)noc1Cl
",3.1198200000000003,0.85431793757,3.2805525479114483
"CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)C1(C)C
",3.7723,0.726965752535,3.2930945652152013
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CCn1ccccc1=O
",1.8615,0.7910141693330001,2.6772753478199824
"Cc1cc(Oc2ccccc2F)c(F)cc1[N+](=O)[O-]
",3.97372,0.601174343857,1.987033263051144
"O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl
",4.1529,0.571658740509,2.1813577786640828
"Cc1ccc([C@@H](CNC(=O)c2ccc(C)[nH]c2=O)[NH+](C)C)cc1
",0.60734,0.770956312544,3.5174098768602233
"COC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H]1CCO[C@@H]1C
",0.8693,0.771739517354,3.755664970457172
"COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1
",2.8649,0.760898268577,2.4014246540435598
"C[C@@]1(CNc2cc[nH+]cc2Cl)CCCO1
",2.1351,0.8620873896340001,4.664449069866388
"O=C(C[S@](=O)c1cccc(F)c1)c1sccc1Br
",3.6402,0.770953284825,3.0971280353728097
"Cc1ccc(S(=O)(=O)CC(=O)NCC(F)(F)F)cc1C
",1.75564,0.928392406386,2.2014391681725023
"O=C(c1ccn(C(F)F)n1)N1CCC[C@H](C[NH+]2CCCCC2)C1
",1.1992,0.913979733906,4.228998088648437
"Cc1cc(C)cc(OCC(=O)c2c(C)c(C#N)c(=O)n(C(C)C)c2[O-])c1
",2.56144,0.7683042049250001,2.954422800500449
"CCO[C@H]1CCCN([C@@H]2Cc3ccc(OC)cc3[C@@H]2[NH3+])C1
",1.4038,0.921710046157,3.8306074545785784
"CC(C)(C)c1cc(NC(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.0483,0.597942034612,4.025208535812012
"C[C@H]1S[C@@H](c2ccc(Br)cc2)NC1=O
",2.6992,0.847464085652,3.3337396011027955
"O=C(CNC(=O)N[C@H](C[NH+]1CCCC1)c1ccccc1)Nc1ccccc1
",1.3443,0.602858825204,3.4247024504788985
"NC(=O)c1cccc(CNC(=O)NNc2ccccc2C(F)(F)F)c1
",2.6306,0.620993179527,2.1500706341699534
"CC(C)C[C@H]1NC(=O)C[C@@]12CSCCC2(C)C
",3.0705,0.811601084312,4.719976339896838
"C=C(Cl)CNCc1cc(C)c(F)c(C)c1
",3.28464,0.8184541630040001,2.5479408111116086
"Cc1ccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)cc1C
",2.91264,0.733420071111,2.175598720232891
"C[NH+](C)Cc1cccc(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)c1
",1.60398,0.882621947526,3.5021946161681177
"O=C(CCSc1nc2ccccc2s1)Nc1ccc2oc(=O)[nH]c2c1
",3.8517,0.5038414508219999,2.3551762098331217
"[NH3+]CCCOC1CCN(c2nc3ccccc3o2)CC1
",1.4452,0.8478128917290001,2.913349954452716
"Cc1noc(C)c1CCC(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1
",1.07754,0.802649258881,3.3604479734807904
"C[C@@H](NC(=O)c1cc2c(s1)CS(=O)(=O)C2)C12CC3CC(CC(C3)C1)C2
",3.5112,0.854099792018,4.611875071496252
"CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2C#N)c1
",2.63638,0.852156889261,2.070517752013748
"O=C(COc1ccc(Cl)cc1)O[C@@H]1CCOC1=O
",1.5775,0.784502246873,2.5283112570922697
"Nc1nc(NS(=O)(=O)c2ccccc2)nn1-c1nc(-c2ccccc2)cs1
",2.7738,0.530873595277,2.3188058434948253
"C[NH+]1CCCN(CCC(=O)N2CC(C)(C)[C@@](C)(O)C2)CC1
",-0.7837,0.7512876717479999,4.570819608748463
"O=C(NC[C@@H](O)c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl
",3.365,0.6233038326479999,2.443051635101984
"CC(=O)c1cccc(NC(=O)c2c(-c3ccc(F)cc3)noc2C)c1
",4.24402,0.69303053243,1.9571567306821365
"Cc1ccc(F)c(NC(=S)NNC(=O)Cc2cc(F)ccc2F)c1
",2.97262,0.580895732407,2.1435139228711364
"Cc1ccc(SCC(=O)Cc2[nH+]ccn2C)cc1
",2.05152,0.775883405025,3.4303575074398776
"O=C(CSc1nc([O-])cc(=O)[nH]1)Nc1cccc(C(=O)[O-])c1
",-1.0622,0.556073302026,3.0640996497466566
"COCC[C@@H](C)C(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1
",2.4593,0.786646743298,3.1469059814318285
"Cc1ccc(-n2nnc(C(=O)NC3CCC(C)CC3)c2C)cc1F
",3.33174,0.921809749341,2.273181368857987
"CCC(=O)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1
",1.8354,0.702623569229,2.300541165194032
"C[C@H](NC(=O)C1C(C)(C)C1(C)C)c1ccc(Br)cc1
",4.3085,0.845421234839,2.6234534273167167
"Cc1ccc(C(=O)[O-])cc1N[C@H]1CCCc2cccnc21
",2.24302,0.938978696563,3.1145882298130663
"CC[C@H](C)n1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1
",4.4614,0.6378216509210001,2.8302540440845263
"Cc1cc(N2CC[C@@H](N[C@H](C)c3cccnc3Cl)C2=O)n(C)n1
",2.23302,0.873702111886,3.5842172795087515
"CCSc1ccc(Cl)cc1C(=O)N1CC[S@](=O)C(C)(C)C1
",3.4351,0.771064454594,3.480782318881892
"Nc1ccc(OCCCN2CCCCCC2=O)cc1
",2.4403,0.654563133278,1.9117974749930475
"Cc1c(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C)cnn1-c1ccncc1
",3.59392,0.709898773827,3.113837995998578
"COc1ccc2oc(=O)c(C(=O)C[NH3+])cc2c1
",0.2262,0.62301581661,2.7317202643282807
"CCCCCC[C@@H](C)[NH2+][C@H]1CCc2n[nH]cc2C1
",2.1893,0.718109126276,4.715874145544583
"O=C(Nc1ccon1)c1cc(S(=O)(=O)N2CCOCC2)cs1
",1.0093,0.901272335041,2.559411269274669
"CCC[NH2+]C[C@@H](C(C)C)N1C[C@@H]2CCCC[NH+]2C[C@@H]1C
",0.1259,0.682880881516,6.0452673948017495
"C[C@H](C[NH+]1CCCCC1)NC(=O)c1ccc2cc[nH]c2c1
",1.355,0.789179996967,3.9506455564208833
"Cn1c(Cl)cnc1C[S@](=O)CCCc1ccc(Cl)cc1
",3.6084,0.789905020466,3.097308976200906
"CC(C)OCC[C@H]1CCC[C@]1(O)C[NH3+]
",0.5746,0.697817564809,4.3660168978950695
"COc1ccc([C@@H](C(=O)[O-])[C@H](C(=O)[O-])c2ccccc2)cc1
",0.0624,0.772871626799,3.3512256745665656
"CC1CCN(C(=O)c2ccc(Oc3ccnc(-c4ccc(F)cc4)n3)cc2)CC1
",4.9471,0.604790956442,2.1211484380047416
"NC(=O)c1cn(Cc2cnn(-c3ccccc3)n2)c(C2CC2)n1
",1.4884,0.780194317024,2.750422290456351
"COc1ccc(/C=C2\SC(NC3CCCCC3)=NC2=O)cc1
",3.5878,0.8444609436139999,2.2049483571867565
"CC[C@H](C)NC(=O)[C@H](C)S(=O)(=O)Cc1ncn(-c2ccccc2)n1
",1.4853,0.8242327394910001,3.266877618217244
"O=S(=O)(/N=C1/CCCCN1)C(F)(F)F
",1.008,0.741153374973,3.5398926439041962
"CC[C@@H](CSC)N(C)S(=O)(=O)c1cccc2cccnc12
",2.9969,0.811035276001,2.9835453650915813
"CC(C)C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1
",2.11388,0.895915342517,2.196056352527661
"Cc1noc(C)c1CC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2
",2.5657400000000004,0.7707832278919999,4.161769549478672
"CC(C)Cn1c(CCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
",4.3182,0.685742332456,1.9054375850390493
"CCN(C(=O)CSc1nnnn1-c1ccccc1OC)c1ccccc1
",2.8161,0.592509112903,2.1472399510021223
"Cc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1NS(C)(=O)=O
",3.80942,0.6810113069179999,2.697279552507899
"C[C@@H]1CCCC[C@H]1N(C)C(=O)CN1CCCOC1=O
",1.8658,0.7898633273819999,3.2650798245151678
"CCS(=O)(=O)[N-]c1ccc(Nc2nc(-c3ccncc3)nc3c2CCC3)cc1
",4.1258,0.649216034589,3.2363272027823218
"CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2C(F)(F)F)NC(=O)N1
",4.28042,0.703368835301,2.6722790471504516
"C[C@H](c1ccco1)N(C(=O)Nc1ccc(F)c(F)c1F)C1CC1
",4.4544,0.807881831672,2.9641263603767083
"O=C(NCC(=O)N1CCSC2(CCCCC2)C1)c1cc(F)cc(F)c1
",2.9729,0.883679489341,3.2175465064459465
"N#Cc1c(Cl)nsc1NCCCCN1CCOCC1
",2.19248,0.818572100267,2.6826304819860565
"CCCC(CCC)CC(=O)N1CC[C@@H](C)[C@@H](O)C1
",2.8222,0.787258192861,3.2218363783667066
"Cc1cc([C@@H]([NH2+]C2CCCC2)C(N)=O)ccc1Br
",1.7899200000000002,0.881017624055,3.9135332661420423
"CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nccs2)ccc1O
",3.5788,0.42568311036,3.3575428069885103
"COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)CC1
",2.2221,0.638409334302,3.000270667185964
"Cn1cc(C(=O)N2CCC[C@@H]2C(=O)c2cnn(-c3cccc(F)c3)c2N)ccc1=O
",1.7798,0.666686025109,3.04201666409711
"COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
",3.9396,0.42798525838,2.3052030985894323
"Cc1ccncc1NC(=O)N1CCN(CC(=O)N2CCCCC2)CC1
",1.5520200000000002,0.910786956576,2.1175839284843345
"CN(Cc1ccc(F)cc1)C[C@H]1CCC(C)(C)[C@@H]1[NH3+]
",2.3042,0.8909854103429999,3.5932857695860614
"O=C(N1CCOCC1)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21
",-0.183,0.7307381928039999,3.3530478421524244
"C[C@H]1SC(=S)N(CCCCCC(=O)Nc2ccc(F)cc2)C1=O
",3.5734,0.585972739277,2.6616255362008854
"CC[C@@H](C)[C@@H](C(=O)Nc1ccc([N-]S(C)(=O)=O)cc1)c1ccccc1
",4.4198,0.760658746886,3.5848746457215936
"Cc1ccccc1-c1nnc(SCC(=O)N2CCNC(=O)C2)o1
",1.09552,0.8546491061429999,2.3590922205262816
"Cc1cc([C@H](C)NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c(C)o1
",2.3283400000000003,0.800836075903,3.3958239331993063
"OC[C@@H](NCc1cnc(-c2cccnc2)s1)c1ccc(Cl)cc1
",3.6817,0.695633310495,2.767241466166441
"O=C([O-])[C@@]1(Cc2cn3ccccc3n2)CCC[NH2+]C1
",-1.0297,0.8048687434199999,4.496256350108211
"ONC[C@@H](O)c1ccccc1
",0.6988,0.569899941319,2.480847824090036
"CC(C)(C)N1C(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2C1=O
",1.9899,0.864615372759,2.785513497286999
"COc1ccc(CCCNC(=O)NC[C@@H]2CCCO2)cc1
",2.106,0.7597322559649999,2.3206286585646443
"CC[C@@H](Cl)CCC[C@H]1CCCN(S(C)(=O)=O)C1
",2.8457,0.697231863105,3.2294595566028987
"CN(Cc1nc(-c2cccnc2)no1)C(=O)c1cc(=O)[nH]c([O-])n1
",-0.4393,0.705451216486,3.021079636569203
"O=C(Nc1cc(F)ccc1Cl)N[C@@H]1CCCOc2ccccc21
",4.5145,0.811204496636,2.4564218648722136
"O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccc(Br)o1
",1.4996,0.7043912895509999,2.177147178526708
"C[C@H](SCc1cc(=O)n2ccsc2n1)C(=O)NCc1cccs1
",2.7556,0.725541288059,3.0308799068302568
"COc1cccc(CC(=O)N2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)c1
",1.0706,0.652360721949,3.1225819036370224
"Cc1ccc([C@H](C)[NH2+]Cc2cccc3c2OCCO3)o1
",2.18382,0.932230785234,3.712331598406287
"C#CCNCC(=O)Nc1nc(CC)c(C)s1
",1.1752200000000002,0.604387938657,2.687828894928751
"C[C@H](c1ccccn1)[C@@H](Cl)CCc1ccco1
",4.0183,0.721692356856,3.1957666550944683
"C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCN(c2ccccc2Cl)CC1
",1.8433,0.8245290622229999,3.563220017291424
"C[C@H]([NH2+]Cc1ccc(F)c(F)c1)[C@H](C)C(=O)[O-]
",-0.1973,0.804041778911,4.4055575499139366
"Cc1cc2c(cc1[C@H]1N[C@](CO)(c3ccccc3)[C@H]3C[NH+](C)C[C@@H]13)OCO2
",1.01652,0.7688060075040001,4.867293373611823
"Cc1cc(C)c2nc(Cl)c(CCCCl)cc2c1
",4.67644,0.5558335741529999,2.405280984459214
"CCCCNC(=O)NC(=O)C[NH+]1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C
",1.0818,0.654542633032,4.044098476916458
"CC1(C)CC[C@@H]([NH+]2CCCCCCC2)[C@H]1[NH3+]
",0.6345,0.669532164731,5.406217904960172
"COc1ccc(/C=C(/NC(C)=O)C(=O)Nc2ccccc2O)cc1OC
",2.5251,0.545000647698,2.0988987202328917
"Cc1ccc(F)c(NC(=O)[C@H]2CCO[C@@H]2C)c1
",2.49762,0.856866473451,2.9788122143983866
"CCOC(=O)C(C)(C)n1cc(NC(=O)C=C2CCSCC2)cn1
",2.5732,0.658697741597,3.230228234512296
"Nc1cccc(OCCSC[C@@H](O)CO)c1
",0.7340000000000001,0.494428600061,2.7543438539599983
"COc1ccc([C@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@@H]3c2ccc(Cl)cc2)cc1
",4.55708,0.7716794467120001,3.165608610044885
"CCC(CC)[NH2+]CCN1CC[NH+]2CCCC[C@@H]2C1
",-0.5086,0.682533975289,5.833527695840441
"O=C1CC2(CCCC2)C(=O)N1Cc1nnnn1-c1ccccc1
",1.4816,0.8099386436120001,2.8920283777623084
"CCCNc1ccc([N+](=O)[O-])c(-c2cc(C)ccc2F)n1
",3.92622,0.6462302775909999,2.324107015657633
"Cc1cc2c(N3CCO[C@H](C(N)=O)C3)ncnc2s1
",0.69022,0.889153101417,3.1395904759823376
"CCCC(C)(C)NC(=O)Nc1ccccc1S(=O)(=O)C(C)C
",3.5689,0.818503552013,2.338606115807446
"CCc1ccc(O)c(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c1
",1.4597,0.901856077448,2.8175546651273637
"CN1CCO[C@H](C[NH2+]CC2CC(Cl)C2)C1
",-0.1022,0.708720033121,4.5230306952177814
"CN(C)c1ccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cc1
",0.7758,0.817069477162,2.47586314763665
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(OC)cc1C
",2.13812,0.784974586497,3.4342480134668656
"COc1ccc(C[C@@H](O)c2cccs2)cn1
",2.4278,0.884544719254,2.6478692720202
"C[C@H]1C[C@@H](NCc2cn(C)nc2C(C)(C)C)C[NH+]1Cc1ccccc1
",2.0531,0.876844199365,4.424671883509866
"CCc1ccccc1O[C@@H]1C[C@H](C)CC[C@@H]1[NH3+]
",2.4269,0.856464752986,3.7463765698331213
"O=C(C[C@H]1C(=O)NCCN1C(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1
",2.4485,0.8423407052399999,2.477966077291793
"C[C@H](Cn1ccnc1)[NH2+]Cc1cc(F)cc(Br)c1
",1.9368,0.904469157947,3.9123103521148943
"COc1cc(C(=O)O[C@@H](C)[C@H]2CCCO2)ccc1OC(C)C
",3.2067,0.74396645779,2.9986526606951927
"C#Cc1cccc(NC(=S)NNC(=O)c2ccc(SC)nc2)c1
",2.4162,0.344557991578,2.4805000096602257
"CCOc1ccc2[nH]c(=O)c(C(=O)[O-])cc2c1
",0.2903,0.843415678115,2.4697510335590507
"Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1
",4.87012,0.663419794576,2.7269031108915893
"CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O
",4.12302,0.545228840217,2.8220111343855283
"Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(Cl)ccc3s2)no1
",4.79654,0.471822039851,2.520632854944914
"O=C1CN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)c2ccc(C(F)(F)F)cc2N1
",3.3516,0.47991763517,2.4302677953469782
"CC(C)(O)[C@H]1C=C[C@](C)(O)CC1
",1.4745,0.5908102790209999,4.12069109027526
"CN(C)C(=O)c1cccc(OC(=O)C2CC=CC2)c1
",2.26,0.4760232553630001,2.300885227994764
"CCn1cnnc1CNC(=O)c1cccc(F)c1Cl
",2.0205,0.937777357596,2.3407569261079715
"O=C(NCCCn1ccc2ccccc21)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",4.0996,0.449094011598,2.216937346882196
"C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(C(N)=O)CC1
",2.7068,0.832795286217,2.495422222256113
"CC(C)N(C[C@H]1CCCCO1)C(=O)/C=C/c1ccc(N2CCOCC2)cc1
",3.3425,0.705222796764,2.856990571218919
"Cc1cccc(OC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1
",3.21646,0.519163015343,2.532421905498332
"COc1ccc([C@H]([NH3+])c2nc[nH]n2)cc1OC
",0.1532,0.809825268023,3.7672283066060688
"C[C@@]1(CNC(=O)N2CCC(CC(=O)[O-])CC2)CCCO1
",0.1171,0.8151645818819999,3.56816969048662
"CSCC[C@@H](O)C(=O)NCc1c(C)ncc2c1CC[NH2+]C2
",-0.26028,0.6994473885160001,4.2002306548456625
"Cc1ccc(C(=O)N(C)c2ccc(N)cc2)c(F)c1
",2.99292,0.8330213000069999,1.939232079619192
"COC[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)C1CC1
",-0.7437,0.696276553644,4.342544070674398
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@@H](C)C(=O)NC3CCCC3)CC2)c1C
",3.35534,0.6815129053919999,2.9466966588012014
"CC1(C)CN(C(=O)c2cccc(NC(=O)NC3CC3)c2)CCO1
",2.2215,0.900194707468,2.1884565998969108
"Cc1nn(Cc2ccccc2Cl)c(Cl)c1C[NH+]1CCNC(=O)CC1
",1.4514200000000002,0.8672317351100001,3.9582838387102814
"NC(=O)c1n[nH]c2ccc(NC(=O)CCCOc3cccc(F)c3)cc12
",2.5986,0.5636362549,2.1910689905031617
"COc1ccc(NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1Cl
",2.3456,0.358978486311,2.0925891048482756
"O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccc(F)c1
",4.4174,0.486825133645,2.545843948915355
"CN1C(=O)[C@H](CC(=O)Nc2cccc3c2-c2ccccc2C3)N(C)C1=O
",2.4788,0.7381116892030001,2.92037365627343
"Cc1ccc2nc(CCl)n([C@H]3CC(=O)N(C)C3=O)c2c1
",2.01332,0.631277136902,2.9820018033737323
"CCOc1c(Br)cc(CNc2cc(OC)cc[nH+]2)cc1OC
",3.2912,0.801065010735,3.151748915499412
"COc1cc2c(cc1C)C(=O)[C@H]([C@]1(O)C(=O)Nc3ccccc31)CC2
",2.58862,0.8808600552060001,3.2561531932610093
"Cc1cnc(-c2cccc(NC(=O)NNc3ccccc3F)c2)o1
",3.93772,0.61313286437,2.301638824056909
"Cc1ccc([C@H](CNC(=O)N2CCN(C(=O)CCC(C)C)CC2)[NH+](C)C)cc1
",1.47062,0.749385328141,3.3970550711264758
"Cc1cnc(-c2cccc(NC(=O)[C@@H](C)CC(=O)c3ccccc3F)c2)o1
",4.63672,0.616804359029,2.7681978586683105
"CCCNc1nc2c(-c3cccc(Cl)c3)nnn2c2ccccc12
",4.4198,0.572960137344,2.3192919248691397
"COC(=O)c1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)nc1
",0.76362,0.791716394744,3.0511771764129207
"Cc1cc(C)cc(CS[C@H](c2ccc(F)cc2)[C@@H](C)[NH3+])c1
",4.04744,0.854223775674,3.3959672145002435
"CC(C)(C)n1cc(C(=O)Nc2ncccc2[O-])cn1
",1.359,0.891807751841,3.0300240914535115
"Cc1sc(NC(=O)C[NH+](C)Cc2ccc(F)cc2)c(C)c1C
",2.46586,0.870820663354,3.7202125819522696
"CCc1ccc([C@@H](NC(=O)CSc2ccncc2)C(C)(C)C)o1
",4.2327,0.7719935858779999,3.0487380362008865
"COc1ccc(C)c(NC(=O)N(C)Cc2[nH+]ccn2C)c1
",1.82012,0.939402419769,3.2128391111483503
"O=C([O-])[C@H]1CCCN(C(=O)CCOc2ccc(F)cc2)C1
",0.5831,0.811574639995,2.7459620759669114
"Cc1cc(C)c(NC(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)c(Cl)n1
",4.72014,0.622671772421,3.3409604113768827
"N#Cc1ccc(NC[C@@H](O)COc2ccc(F)c(F)c2)nc1
",2.08328,0.8577308631649999,2.711764145227704
"COc1ccc([C@H]2C[C@H](C)N(C(=O)C3(C#N)CCC3)C2)cc1
",3.09348,0.850635103937,3.2422655232424815
"CC[NH2+]C[C@H](Cc1cccc(Br)c1)c1ccccc1C
",3.66712,0.808378784014,3.344503076837112
"CCc1ccccc1NC(=O)CSCC(=O)N1CCOCC1
",1.7795,0.873492715304,2.001044236307635
"CCOC(=O)C[C@H](C)CNC(=O)C1C[C@H](C)O[C@H](C)C1
",1.8955,0.7616526145389999,3.5619281090874644
"Cc1cn(-c2ccccc2)nc1NC(=O)NCCn1cccc1
",2.80392,0.756132760686,2.42586330913916
"O=C1CCc2cc(OCc3ccc(C(=O)Nc4cccc(NC(=O)C5CC5)c4)o3)ccc2N1
",4.3441,0.480090125085,2.3422616121997404
"C[NH+]1CCC[C@@H](C(=O)N2CCC[C@H](C(=O)c3ccc(F)cc3)C2)C1
",1.1717,0.854583770521,3.960123334969008
"CS(=O)(=O)/N=C(\[O-])CCCSc1ccccc1
",1.2773,0.342292997007,2.8588515245574135
"CCCNC(=S)NC1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccccc1
",1.639,0.7271128346610001,5.243308129340776
"CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1ccccc1
",3.741,0.8043801105320001,3.053429654043561
"N#Cc1ccc(OS(=O)(=O)c2ccc(Br)cc2Br)c(Cl)c1
",4.50438,0.616425131538,2.3466897742783233
"CCC[NH2+]Cc1cncc(N2CC[C@H](C)C2)n1
",0.7962,0.780307112373,4.038995398442803
"Cc1cnc(-c2nnc([C@H]3CCC[NH+](CC4CCCCC4)C3)o2)cn1
",2.17762,0.925087910864,4.345938254146071
"O=C(CCc1cccc(Cl)c1)NC[C@H]1CCCN(c2ncccn2)C1
",3.0954,0.8508823047499999,2.57522933343952
"CCOc1ccc(SCC(=O)N(C)Cc2ccncc2)cc1
",3.2310000000000003,0.72405937985,1.9721585220219209
"CNC(=O)Nc1ccc(Oc2cccnc2)nc1
",2.0202,0.869831454717,2.0885077336842226
"CSc1ccc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
",4.3293,0.483854558814,2.5523805969567075
"Cc1cccnc1Nc1ncnc(N2CCN(c3cccc(C)c3C)CC2)c1N
",3.44926,0.692004531532,2.401379657387769
"C=CCOc1cccc(NC(=O)c2ccccc2C(=O)[O-])c1
",1.8672,0.8306482376909999,2.253629312521744
"CCn1ccnc1CS(=O)(=O)N1CCCC1
",0.8286,0.799279879673,2.459246936886794
"Cc1nn(-c2ccccc2)cc1CN1CC[C@@H](S(=O)(=O)NC2CC2)C1
",1.83682,0.859248544931,2.9235244046041267
"CCOc1ccc([C@H]([NH3+])c2n[nH]c(-c3cccc(F)c3)n2)cc1OCC
",2.7395,0.677009990581,3.240628402378862
"Cc1ccc(C[C@H]([NH3+])c2cc(C)oc2C)nc1
",2.12556,0.882675404187,3.5297421568515683
"O=C(COC(=O)c1cc2c(cc1O)CCCC2)c1cnc(N2CCCCC2)s1
",3.7575,0.590306967263,2.5494998523549715
"O=C(c1c(F)cccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
",4.0949,0.781480780639,1.8782136191276797
"COC(=O)[C@H](Cc1ccccc1F)c1cc(=O)oc2c(OC)c(OC)ccc12
",3.4486,0.467095286392,2.9126573611441517
"Cc1ccc([N+](=O)[O-])c(Oc2snc(Cl)c2C#N)c1
",3.6771,0.618966875604,2.830280008613276
"Cc1cc(C)cc(O[C@H]2CCC(C)(C)[C@H]2O)c1
",3.2317400000000003,0.8376059941930001,3.2587110616196195
"CC[C@H](C#N)C(=O)N(C)C[C@@H]1CCC[NH+]1C
",-0.32832,0.7361072024690001,5.2349928998346344
"CCN1CCO[C@H](C(=O)Nc2nc(-c3cc(C)ccc3OC)cs2)C1
",2.78632,0.881826702181,2.7691222377568914
"O=C([O-])c1noc(-c2ccccc2Cl)n1
",0.7535,0.7634285676629999,2.654895756166553
"CCC1(CC)[C@@H](NC(=O)N(C)Cc2nnc(C3CC3)n2C)[C@H](C)[C@@H]1OC
",2.6736,0.805093430899,4.186188818115564
"O=C(CSc1nncn1-c1ccccc1F)N1CCN(CC(=O)N2CCCC2)CC1
",1.2651,0.647740976394,2.3336936613854053
"C[C@H](c1ccccc1F)N(C)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
",4.6813,0.588418473103,2.6280328789112257
"C[NH+]1CCN(c2ncnc(N3CC[NH+](Cc4ccccc4)CC3)c2[N+](=O)[O-])CC1
",-1.3754,0.5039524099880001,4.2437803061366095
"CC(C)OCCS(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1
",0.5157,0.79946101786,3.997430164041656
"CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccc2c(c1)OCO2
",2.4649,0.752855337663,2.1755363514484127
"CCOC(=O)c1cccc(NC(=O)Nc2cn(C)nc2CC)c1
",2.8032,0.8253706091449999,2.231197946050756
"CCS[C@H]1CCCC[C@H]1NC(=O)N(C)CCc1ccccn1
",3.3298,0.8580932108689999,3.2992846549304646
"COc1cccc(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)c1
",2.294,0.8942932110390001,2.3746518608859226
"COC(=O)[C@H]1CN(C(=O)CCOCC(F)(F)F)C[C@@H]1C
",1.2229,0.572259787667,3.2927713498218565
"O=C(Nc1ccncc1)c1cccc(-n2cnnn2)c1
",1.3096,0.780772018369,2.0439194459781387
"CC(C)(C)[C@H](C#N)NC(=O)c1ccc2[nH]c(=S)oc2c1
",3.15847,0.8203587005159999,3.4326855329774624
"C[C@H](Nc1ncc(N)cc1Br)C1CC1
",2.6367,0.870631713249,3.054258960255222
"CSc1ncc(C(=O)Nc2ccn(CC(=O)N3CC[NH+](C)CC3)n2)n1-c1ccccc1
",0.3999,0.553679513991,3.381193936964541
"CCO[C@H]1C[C@H](NC(=O)N(CCO)C2CC2)C12CCCC2
",1.8905,0.791511225211,4.043674165291922
"COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)c1
",3.31224,0.8636220633380001,2.4762721096804565
"CC(C)[C@H]1c2cccn2CCN1C(=O)Nc1ccccc1Cl
",4.3863,0.8389896121989999,2.8379517382798127
"Cc1cc(C)c2nc(N(CC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1
",2.00124,0.642275463552,3.9859263517768335
"CCCCOC(=O)C[NH+]1CCC(C(N)=O)CC1
",-0.8901,0.491958123621,3.8233510335590513
"CCC(CC)NC(=O)c1cccnc1Sc1ccccc1Cl
",4.8046,0.788065434165,2.182687873315789
"O=C1NCCN1[C@H]1CCC[NH+](C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)C1
",0.9055,0.8475303771889999,4.516069179912094
"CCCOc1cccc(NC(=O)[C@@H]2C=C[C@H]([NH3+])C2)c1
",1.6005,0.7975918065340001,3.612650168008152
"Cc1ccsc1[C@@H](C)[NH2+][C@H](C)c1nc(-c2ccccc2)cs1
",4.56562,0.697895524031,3.768884654930465
"C[C@](NC(=O)c1ccc(Br)o1)(C(=O)[O-])C(F)(F)F
",0.8428,0.90508776337,3.6834786975801705
"CC[C@H](CO)N/C=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21
",4.3731,0.728915186351,2.979770351052045
"CCCCCC(=O)N1CC[C@]2(C1)C(=O)N(CC(N)=O)c1ccccc12
",1.5689,0.8031085576899999,3.305801773619756
"CC(=O)NCCCS[C@H](C)c1cccc([N+](=O)[O-])c1
",2.9152,0.469861038168,2.7472339671065966
"COc1ccc([C@@H]([NH2+][C@H](C)c2ccc(F)cc2)C2CCOCC2)cc1
",3.6266,0.8460229112119999,3.5864595119423286
"CCn1nccc1C(=O)N(C[C@@H]1CCCO1)c1nc2cc(OC)ccc2s1
",3.3471,0.637738769789,3.0070136481419962
"C[C@H]1CN(C(=O)c2cnn3cccnc23)C[C@@H](C)O1
",0.9787,0.777543683099,3.1551142705722555
"CC(C)[C@@H](CNC(=O)N[C@H](C)c1ccc(Cl)cc1)N1CC[NH+](C)CC1
",1.5551,0.720785224804,3.945033174149687
"CCc1ccccc1NC(=O)CNC(=O)c1cc(S(C)(=O)=O)ccc1Cl
",2.6744,0.784183649825,1.9234778101570509
"CC(=O)N(C)Cc1ccccc1NC(=O)[C@@H]1CC=CCC1
",2.9597,0.8568904554569999,2.6988828060842533
"CC(=O)Nc1ccc(NC(=O)CCc2nc(-c3ccncc3)no2)cc1
",2.6613,0.7036635918709999,2.0201784125405826
"C[C@H](NC(=O)CNC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
",3.1375,0.8533899256919999,3.74984354386895
"O=C(NCc1cc(-c2ccccc2)on1)c1cn(Cc2ccccc2)c2ncccc12
",4.6696,0.423504711484,2.252297516311426
"Cn1cc(S(=O)(=O)[N-]c2ncc(Cc3ccc(F)cc3)s2)cn1
",3.0006,0.700365311406,3.2885359859915857
"C[C@H]1OCC[C@@H]1C(=O)NC1(/C(N)=N/O)CCCCCCC1
",1.7571,0.322253946515,3.6529129457415332
"CO[C@@H](CNC(=O)CCC1CCN(C(C)=O)CC1)c1ccc(F)cc1
",2.6681,0.8192454113590001,2.6751529884146823
"Clc1cccc(C[NH2+]Cc2ccc3nccnc3c2)c1
",2.5468,0.798453151363,3.011077985743458
"COC(=O)C1CCN(C(=O)[C@@H](C)[NH+](C)Cc2ccccc2C)CC1
",0.80982,0.824672163945,3.657893002832628
"CC(C)N(C(=O)CN(C)S(C)(=O)=O)c1cccc(C#N)c1
",1.19108,0.827966963735,2.4748632008517504
"Cc1ccc(-c2csc(-n3c(NC(=O)CC4CCCC4)cnc3C)n2)cc1
",5.13144,0.641099283554,2.4865200446782585
"C[C@@H](CNC(=O)N[C@@H](C)c1cccc(Cl)c1)C[NH+]1CCCC1
",2.015,0.739941186708,4.1339731341931385
"C[NH+](Cc1cccc(-c2ccccc2F)c1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",2.4731,0.8867964483290001,4.042334081312063
"COc1ccc2c(c1)sc1nc([O-])cc(=O)n12
",0.9914,0.651986012447,2.912276197225172
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccc2c(c1)OCCO2
",4.3492,0.439680049895,2.5050538810265373
"COc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2C[NH3+])cc1O
",1.1789,0.771123363208,3.336633936615065
"O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1F
",1.7812,0.546070750611,2.5202344318459837
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1
",-0.7557,0.709986258162,3.759591390887836
"C[NH+](C)[C@@H](CNC(=O)c1cccc2ccccc12)c1ccc(F)cc1
",2.5945,0.735224688079,3.104304469609545
"CCN(C(=O)c1cc(C2CC2)n(C(C)(C)C)n1)c1ccc(F)c(F)c1
",4.4604,0.783415462239,2.646619318840248
"CCC(CC)[NH2+][C@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.0942,0.8021965962809999,4.736828709969116
"C[C@H]1CCN(C(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)C[C@H]1O
",3.022,0.8922555925660001,3.11686631797029
"NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.4804,0.6094614272550001,4.123426305962853
"CC(C)Oc1ccc([C@@H](N)C(F)(F)F)cc1
",3.0359,0.860720729543,2.5380922056083506
"C[NH2+][C@@H](C)c1cc(F)ccc1OCc1ccc(Br)cc1F
",3.5605,0.849197875039,3.2574413863117413
"CCOC[C@@H]1CCN(C(=O)N[C@H]2CCC[NH+](CCOC)C2)C1
",-0.2519,0.704351231454,4.544604224300199
"Cc1ncc(C[NH+](C)CCn2c(=O)oc3ccccc32)s1
",1.0743200000000002,0.777396134348,3.886864383659221
"CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(Br)s2)C1C(=O)OC[C@@H]1CCCO1
",4.4142,0.607964284592,3.7987231126677483
"COc1n[nH]c(C(=O)Nc2cc(F)ccc2C)c1[N+](=O)[O-]
",2.02632,0.664993361544,2.3758420009989702
"CCN(Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C(C)(C)C
",3.6098,0.457404721215,3.2280134258324638
"COc1cc(CCC(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)cc(OC)c1
",4.1801,0.7346942473129999,2.934314095903302
"Oc1ccc(Cl)cc1C1=NN[C@H](c2ccc(Br)cc2)C1
",4.2468,0.81517243689,2.9505654250152507
"Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c(C)c1
",3.91696,0.508532795658,2.357563810936924
"Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CCCC3=O
",2.52292,0.829657355202,3.3193900386589457
"CC(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O
",1.8767,0.555421707784,2.5285108877501177
"Cc1ccc2c(c1)N(C(=O)c1ccc(-n3ccnc3)nc1)C[C@@H](C)O2
",3.00342,0.715174387818,2.934036999403693
"CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1
",3.9635,0.72856743346,2.114857038761098
"CO[C@@H](C)C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",0.1764,0.7614004854080001,2.8435032887707994
"CC[C@@H](C)C(=O)NCC(=O)NC1(c2cccc(Cl)c2)CC1
",2.6076,0.846025335811,2.738626043578249
"CCc1nn(C)c(CC)c1CN1CCN(c2cccc([N+](=O)[O-])c2)CC1
",2.7753,0.583934272247,2.472665105902017
"CC(=O)Nc1ccccc1C[NH+]1CCC(OC2CCCCC2)CC1
",2.5416,0.869079229561,3.378358518275733
"CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ncc(Cl)cc2Cl)nc1
",2.7645,0.717540620469,2.402807118529584
"Cc1cc(C)cc(NC(=O)c2ccc3c(c2)nnn3CC[NH+](C)C)c1
",1.44494,0.747442634664,2.9562773900227963
"CCOc1ccc(N2CCn3c2nn(CC(=O)c2ccccc2)c(=O)c3=O)cc1
",1.8383,0.473144748306,2.3491846620216883
"N#C/C(=C\c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)C(=O)N1CCOCC1
",1.72928,0.5901573172779999,2.875921305967577
"C[NH2+][C@H](C)c1cccn1Cc1cc(Br)cs1
",2.6146,0.8936631127179999,4.039703853959998
"CC[NH2+][C@@H]1[C@H]([NH+](C)CCC(C)C)CCCC1(C)C
",1.0778,0.719063359184,5.6153590678306315
"COc1ccc(C(=O)CCC(=O)N2CCC[C@H]2CN2CCOCC2)cc1
",1.9813,0.6998307714550001,2.5564334834599425
"CC[C@@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C(C)C)cc3)c(C)cc2NC1=O
",3.48712,0.644921079729,3.032200091829884
"CCCNC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
",2.2293,0.752402027482,2.182807736970356
"CC[C@@H](CCO)C[NH2+][C@H](C)c1ccsc1
",1.7811,0.738478133412,4.47970980116301
"CCCCC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1
",1.4441,0.689668357934,2.9760551858188466
"O=C(Nc1ccon1)c1cccc(F)c1
",2.066,0.821345309614,1.9637764103960471
"Cc1ccc(Sc2cc3c(cc2NC(=O)COc2ccccc2C)n(C)c(=O)n3C)cc1
",4.66254,0.446134024445,2.3853032808574746
"Oc1ccc(C[C@@H]2CCC[C@H](O)C2)cc1
",2.4858,0.779366427396,2.685660580616116
"COc1ccc(N(C)C2CCCC2)cc1F
",3.2131,0.767908330255,2.0142500138098693
"Cc1ccc(C)c(C[NH2+][C@H](C)c2ccc(C)c(F)c2)c1
",3.57556,0.854479336107,3.3597727124646424
"CNC(=O)[C@H]1CCCN(C(=O)NC2[C@@H](C)CCC[C@H]2C)C1
",1.9787,0.822428288634,3.5042328572051176
"Cc1ccc(O[C@H]2CCOC3(CCC3)C2)c(Br)c1
",4.23802,0.780524292161,3.4128206628532567
"CC(C)c1cc(NCCc2cccc(C(N)=O)c2)nc(C(C)C)n1
",3.4769,0.798158687142,2.3588677690249824
"C[C@H](NC[C@H](C)N(C)Cc1ccccc1)c1nc2ccccc2n1C
",3.7444,0.692664102797,2.903166256254353
"CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(F)cccc2F)c1=O
",2.1,0.7785040218350001,2.0636525663867378
"CCN(C1CCN(C(=O)c2cc(F)ccc2O)CC1)S(C)(=O)=O
",1.4174,0.905220570793,2.3194851824031155
"Cc1cccc(-c2nnc(SCC(=O)C(C)(C)C)o2)c1
",3.75232,0.779185147757,2.238467124062767
"CCOC(=O)N1CCN(C(=O)Nc2ccc(N(C)C)c(C)c2)CC1
",2.36702,0.922244731094,2.07919014664736
"CON(C)S(=O)(=O)c1cccc(C(=O)NCC2CCC(C)(C)CC2)c1
",2.8147,0.778447248037,2.3807245393440635
"CNC(=O)[C@H](C)CN(C)C(=O)c1sc(C2CCCC2)nc1C
",2.5632200000000003,0.903703874088,3.0701079665676527
"C[C@@H](CNC(=O)c1ccc(S(C)(=O)=O)cc1)N1CCc2ccccc21
",2.2711,0.892198437495,2.519207713689408
"Cc1ccc(C[NH+](CCS(C)(=O)=O)C2CC2)cc1[N+](=O)[O-]
",0.49512,0.5986315081310001,4.022661526516361
"Cc1c(C(=O)NCc2ccc(OC(C)C)nc2)cnn1C
",1.84072,0.917273226105,2.2280314188406583
"O=C(CCn1cnc2c([nH]c3ccc(F)cc32)c1=O)NC1CCCC1
",2.4658,0.763788594759,2.359201236176641
"CC(C)(C)c1nc(C[NH2+]C[C@@H]2Cc3ccccc3O2)cs1
",2.5077,0.941155763738,3.843516691351528
"OC[C@H](O)c1cc(F)c(F)c(F)c1
",1.1296,0.6982106479610001,2.7474464408376864
"COCCN(CCC#N)C(=O)c1c(O)cc(Cl)cc1Cl
",2.70128,0.871363721558,2.5393286159042585
"O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(Br)s1
",3.2998,0.664643200357,2.4570280528587976
"CC(C)CN(CC[NH+](C)C)C(=O)Nc1ccn(-c2ncccc2Cl)n1
",1.5551,0.789186579196,3.4113388615947016
"O=C(NC1CC1)c1n[n-]c(-n2cnnc2)n1
",-1.0933,0.7387687001000001,3.9392886091275967
"CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCc2ccc(F)cc2F)c1=O
",2.7772,0.75725190534,2.9101521135577304
"CC(=O)Nc1cccc2c1CCN([C@H]1CC(=O)N(CCC(C)C)C1=O)C2
",2.1767,0.822867738689,2.9358806373060964
"CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OC
",5.5991,0.353884174083,2.709580594746022
"Cc1ccc(CNC(=O)Nc2ccn(C)n2)c(N(C)C)c1
",2.11622,0.908634558543,2.317169615127129
"Cc1c(C(=O)NCc2ccccc2Cl)nnn1-c1ccc(F)cc1
",3.29822,0.775961660486,1.9783502248044995
"FC(F)(F)CC[NH+](C/C=C/c1ccco1)C1CCC1
",2.6826,0.840498671256,4.372972333747214
"COc1cccc(-n2nnc(C(=O)Nc3ccc(C)cn3)c2C)c1
",2.5400400000000003,0.796243899309,2.1483728492388874
"C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12
",1.7805,0.632584665295,4.238122459310558
"CCC(=O)N1CCC[NH+](C[C@@H](C)C[NH3+])CC1
",-1.6084,0.634915011408,5.3111600727923385
"Cc1nc(C)c(C[NH2+]C2CCN(C(=O)OC(C)C)CC2)s1
",1.83274,0.928822319276,3.5232412331642653
"CCOC(=O)c1cc(-c2ccccc2)n(C)c1C
",3.17722,0.7640594840009999,1.8636517336842215
"CCOc1ccccc1CNc1ncnc2c1nc1n2CCCCC1
",3.5635,0.752341624463,2.3962842923097
"CCCC(CO)(CO)Cc1c(Cl)cccc1Cl
",3.307,0.822439604806,2.623757217292061
"O=C(Cc1ccc(Cl)c(Cl)c1)NCCc1n[nH]c(=O)[nH]1
",1.3062,0.785493920049,2.474514421765063
"COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1Cl
",3.36602,0.641307521607,1.9862506910879765
"Cc1c([C@@H](C)NCCc2nncn2C2CC2)cnn1-c1ccc(F)cc1
",3.13952,0.698503010682,3.0204333919838517
"C[C@@H](NC(=O)c1sccc1C1CC1)c1ccc(Cl)cc1
",4.7699,0.8276680531630001,2.4860606245525543
"CCc1cnc(Cn2c[nH+]c(C)c2C)o1
",1.51774,0.7711410739040001,3.951713338584137
"C[C@@H]1Oc2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)c(Cl)c3)cc2NC1=O
",4.1188,0.785858445665,2.9346896883062716
"CC(C)c1nc(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)n[nH]1
",3.7259,0.87325864638,2.973279484873796
"O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1cccc2ccccc12
",4.2043,0.500581699663,2.0827936452299447
"CCOc1ccccc1CN1CCC[C@@H](c2nnc(Cn3ccnc3)n2C)C1
",2.8382,0.626319195479,2.945648701885961
"Cc1cnc(C(C)(C)NC(=O)CCCOc2ccccc2Cl)s1
",4.31542,0.723693208859,2.4888424172046038
"CCc1onc(C)c1NC(=O)NCc1ccccc1CN1CCOCC1
",2.69932,0.8262365804240001,2.444612874079045
"CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1
",0.0647,0.627197335874,3.1787428155741697
"N#C/C(=C/c1ccccc1)C(=O)NC[C@H]1CCCO1
",1.88878,0.664778721767,2.5527371892690507
"CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(OC)c1)N2
",4.5522,0.6761700450370001,3.416524159044746
"COC(=O)c1ccc(C(=O)N[C@H](C)c2cccc(N3CCCC3)c2)s1
",3.6259,0.808076076851,2.569776625622545
"CCCc1cc(NC(=O)N2CCC[C@H]2CSC)n(C)n1
",2.7319,0.904117421711,3.204685899277829
"Cc1ccc(C)c(-n2ncc(C[NH3+])c2C(F)F)c1
",2.1686400000000003,0.8965480974150001,3.1225187226952107
"CCN(C(=O)c1cccc(OCC(F)F)n1)c1ccncc1
",2.7872,0.818253744039,2.5884896102884927
"Cc1ccc(C(=O)NC2(CC(=O)[O-])CCC2)cc1
",0.78752,0.867462646027,2.5238166818788854
"Cc1nn(Cc2nc3c4cnn(C)c4ncn3n2)c(C)c1Cl
",1.52604,0.5653788204110001,2.8126834068145485
"CC[C@@H](C)[C@@H](C)NC(=O)c1cccc(SCC#N)c1
",3.46668,0.79192299992,3.0469058879292565
"Cc1cc(C)c(C(=O)N(CC2CC[NH+](CCc3ccccc3C)CC2)C2CCCC2)c(=O)[nH]1
",3.22256,0.6700400975190001,3.50599243656015
"COCCOc1ccc2c(C)cc(=O)oc2c1
",2.12662,0.6025427836039999,1.9438790818405565
"COC(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)nc2)c1C
",2.00962,0.73490624907,2.160388180922037
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)N(C)CC(F)(F)F
",2.7679,0.839578008072,2.3990820819706307
"C[C@H]1CC(NC(=O)Cc2ccccc2O)C[C@H](C)O1
",2.0069,0.88111507094,2.9537137867793177
"Cc1nc(S[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)n(C2CCCC2)c1C
",6.04904,0.544652408005,2.9124496688364605
"CN(C)C(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1
",2.6164,0.894853109981,1.941110982080936
"CCC(C)(C)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(Br)c1
",2.7668,0.815829890539,3.892547547209373
"O=C(Nc1cccnc1Cl)N1CCC[C@@H](C(=O)N2CCOCC2)C1
",1.8377,0.8295453572470001,2.6499994200598778
"Cn1c(CCNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)n[nH]c1=S
",2.50509,0.8296404654039999,3.4726104791062884
"O=C(CN1CC[NH+](C[C@@H](O)C2CC2)CC1)N1CCc2ccccc21
",-0.4529,0.7981948919059999,3.870913132434461
"O=C(CN1C(=O)CNC1=O)Nc1cccc(-c2cn[nH]c2)c1
",0.5670000000000001,0.7309354976829999,2.406806873670273
"Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(I)c1
",4.21954,0.435928066462,2.114760228592676
"CC(C)(C)c1ccccc1NC(=O)C[S@](=O)Cc1ccccc1F
",4.0106,0.856573717497,2.676712098685602
"CC(=O)Oc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1
",2.99398,0.487751650291,2.5659719344248018
"C[C@@H]1CCC[C@@H](C)C1NC(=O)NCCc1cn2ccccc2n1
",3.0007,0.901752369725,3.294806964823437
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)CCN1C(=O)CCC1=O
",-1.4876,0.619295989535,3.7262272762853295
"COCCN1CCC[C@]2(CC[NH+](C3CCN(c4ccc(C)cc4)CC3)C2)C1=O
",1.5076200000000002,0.841546213778,4.548693891347709
"CCc1nc(-c2cc([N+](=O)[O-])ccc2OC)n[nH]1
",1.9509,0.6624827517440001,2.3120123490688367
"CC[C@H]1CC[C@H]([NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C1
",0.4712,0.832709680871,4.722070478344213
"Cc1ccc(C(=O)/C=C/[n+]2cc(Cl)ccc2N)cc1
",2.8717200000000003,0.526905240414,2.8560036605056496
"Cc1ccc2c(c1)C[C@H](COc1coc(CO)cc1=O)O2
",1.82302,0.93546122796,3.0081020759669133
"CC[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1CCc2ccccc21
",2.6166,0.866196905695,3.65419410931261
"c1cc2c(cc1[C@@H]1CCC[NH2+]1)OCC2
",1.0198,0.7124451395649999,4.204053986281826
"CC(C)[C@H](O)CCNC(=O)NCc1ccc(N(C)C)cc1
",1.9588,0.723834737349,2.5375410233353346
"CC(C)OC(=O)c1ccc(NC(=O)C[NH+]2CCn3cccc3[C@@H]2C)cc1
",1.6515,0.8076848412450001,3.928262923290463
"CN(C)C(=O)[C@@H]1CC[C@H](CNc2ncc(Cl)cn2)O1
",1.1777,0.910304766814,3.450850796938969
"COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1
",2.8757,0.8192100855050001,2.3322048569332043
"Cn1cc(C[C@H](CNc2nc3ccccc3cc2CO)C(N)=O)cn1
",1.2167,0.607191512369,3.0524320969118195
"COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-]
",3.7205,0.424795208443,2.1213107001328577
"Cc1cc2oc(=O)cc(C[NH+]3CCN(CC(N)=O)CC3)c2cc1C
",-0.40436,0.7753312590889999,3.5420677064010397
"C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1
",1.9783,0.631656894371,4.933657253668447
"C[C@@H]1CC(=O)[C@]2(C)[C@H](CC=C3[C@H]4CCC(=O)C[C@H]4CC[C@H]32)S1(=O)=O
",2.8629,0.625350388688,4.901602118135633
"CC(C)Oc1cccc(/C=C/C(=O)N[C@@H]2CCC(=O)NC2)c1
",1.8818,0.821301098838,2.8095805223989205
"CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O
",4.33528,0.59203624524,2.5832209235965653
"NC(=O)c1nc(-c2cccc(F)c2)nc2c1[nH]c(=O)n2-c1ccccc1
",2.0138,0.592780821263,2.3017184707526432
"C#CCCOc1ccc(C[NH+]2CCC[C@@H](COC)C2)cc1
",1.53,0.6129968989710001,4.293707097963304
"COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(Cl)cc3)c2C)cc1
",5.73114,0.392784009691,1.9903864968398464
"CC(C)[C@@H]1CS(=O)(=O)CC[C@H](C)[NH2+]1
",-0.2186,0.666213239003,4.853430265593516
"COc1ccc2c(c1)[C@H]([NH2+][C@H]1CCC[C@H](C(=O)[O-])C1)CC2
",0.5546,0.897366570166,4.578050531501655
"COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
",2.3504,0.6254461850859999,2.04450077184306
"CCCNC(=O)Nc1ccc2c(c1)C(=O)CCC2
",2.7371,0.8567342785850001,1.971830810607301
"CCN(CC(=O)NC(=O)NC)[C@@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",0.1823,0.7135219272579999,4.282500484290273
"Clc1ccc2c(c1)[C@@H](c1ccccc1)NC(N1CCCC1)=[NH+]2
",2.1965,0.847626932588,3.5520361322481278
"CCOC(=O)N1CCc2nc(NC(=O)C3CCCCC3)sc2C1
",3.1765,0.906160004235,2.294071940806002
"COC(=O)c1ccccc1NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
",3.78202,0.82161530352,2.3688871276001735
"NC(=O)c1csc(CNc2cccc(O)c2)c1
",2.1647,0.778347354743,2.252567543379019
"CC[C@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1ccccc1N1CCCC1
",1.1889,0.664594161653,3.965180243520868
"CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)Cc4cccc(F)c4)ccc3n2C)cc1
",4.4595,0.390823312468,2.3486440883744315
"CC[C@H](CSC)N(C)C(=O)CCn1ccccc1=O
",1.8384,0.771262851381,3.1383691742071895
"Cc1ccn2c(NC(=O)c3ccccc3[N+](=O)[O-])c(-c3ccccc3)nc2c1
",4.4702199999999985,0.404342383709,2.2091015831242
"CCc1nn2c(c1-c1cccc(Cl)c1)NC(=O)[C@H]2CC(=O)Nc1cc(C)ccc1C
",4.90474,0.5868599511779999,3.1365644662949133
"[NH3+][C@H]1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)cn2)C1
",1.543,0.7950144666660001,3.201136741648273
"Cc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1
",5.13402,0.689988590616,1.866090997969952
"Cc1cc(Cl)c(N)cc1S(=O)(=O)Nc1ccc(F)cc1
",3.17052,0.842532006699,1.958100410776055
"O=C([O-])[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)c(F)c2F)C1
",0.0768,0.645682089484,3.9989848632308216
"CC(C)NC(=O)CCN1C(=O)[C@H](C)SC1=S
",1.1499,0.780223004808,2.9725251726413173
"CSc1nc(C2CC2)cc(C(=O)NCC#Cc2ccccc2)c1C#N
",3.33408,0.668027583676,2.677421117000044
"O=C(c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",2.946,0.773128693466,1.9986339284843344
"Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2F)ccc2cccnc12
",4.0951,0.563036562084,3.578638228399213
"CSCC[C@@H](C)NC(=O)N[C@@H]1CCC[C@@]1(C)CO
",1.9783,0.697560068941,3.8342714893376972
"Cc1cc(F)ccc1CCNS(=O)(=O)c1cnn(C)c1
",1.38862,0.916394908689,2.223893417769059
"CSC[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc(F)c(Cl)c1
",3.933,0.861676258899,3.207528679284846
"Cc1ccc(C(=O)NCC(C)(C)C)cc1S(=O)(=O)N1CCOCC1
",1.79182,0.900769199525,2.1388730406764083
"CC(=O)N(C)Cc1cccc(NC(=O)c2c[nH]nc2-c2ccccc2F)c1
",3.4464,0.710664056787,2.460625961838021
"COc1ccc(CCc2nc3nccc(-c4cccnc4)n3n2)cc1OC
",2.9887,0.520234811599,2.3913592627143596
"O=Cc1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1
",2.7484,0.7891359295020001,2.4590067504056456
"C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+](C)CC(=O)Nc1ccccc1C(F)(F)F
",2.05748,0.690842738593,3.6602746821944088
"C[C@@H]1[NH2+]CC[C@H]1CN1CC[C@H]([NH+]2CCCC2)C1
",-1.2888,0.664550132509,6.135448723679273
"O=C1NCCN(C(=O)[C@@H]2CCCO2)[C@H]1c1ccc(C(F)(F)F)cc1
",1.8839,0.8984736071960001,3.1762383530048446
"N#C[C@@H]1CNCCN1C(=O)c1ccccc1[N+](=O)[O-]
",0.53238,0.629531027805,2.9747380812073008
"CS[C@H]1CCC[C@@H]1NC(=O)N(C)[C@@H](C)Cc1cccs1
",3.6046,0.877927560324,3.7704738603070784
"CC(C)=NNC(=O)C(=O)Nc1cccc2ccccc12
",2.2903,0.499510988002,2.0332622239628666
"Cc1ccc(S(C)(=O)=O)cc1C(=O)/N=c1/sccn1Cc1ccccc1Cl
",3.70432,0.627712933145,2.413463192607253
"Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OC(C)C)sc2n1
",4.6607400000000005,0.726354562921,2.7960561191276803
"O=C(CCCn1ccnn1)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
",1.2947,0.652025324859,3.893349801988149
"Cc1cc(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)n1-c1nccs1
",4.80204,0.439048258289,2.566746006201125
"COc1cccc(N2C(=O)[C@@H](Cc3cc(Cl)ccc3Cl)S/C2=C(/C#N)C(N)=O)c1
",3.913580000000001,0.534408086661,3.05588183859443
"CC(C)=CC(=O)N1C[C@H](C(C)C)[C@@H]([NH+](C)C)C1
",0.5801,0.72971858118,4.617607899564284
"N#Cc1c(-c2ccc(F)cc2F)nn(-c2cc(F)ccc2F)c1N
",3.54958,0.7125029721349999,2.448284552241766
"COc1cccc(F)c1OS(=O)(=O)CC1CCC1
",2.343,0.774168705123,2.3996025531504706
"C=CCCO[C@H](C)C(=O)N[C@@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.7655,0.592304390048,4.513296798208321
"CCN(CC)C(=O)c1ccc(NC(=O)COn2nnc3ccccc32)cc1
",1.9806,0.693347262413,2.229117370429432
"Cc1cc(=O)c(C(=O)O[C@@H](C)[C@@H]2CCOC2)nn1-c1cccc(Cl)c1
",2.77612,0.7774588731540001,3.293007698755515
"CC(C)(C)C1CCC(C(=O)Nc2nc(CC(N)=O)cs2)CC1
",2.9619,0.884485157239,2.3557318187252183
"Cc1nn(CCO)c(C)c1C[NH+]1CCC2(CC1)OC[C@H](C)O2
",-0.19746,0.835243057904,4.96223222855401
"C=CCn1c(SC)nc2ccccc2c1=O
",2.3044,0.463249178911,2.056397706117563
"CC(C)(C)N1C[C@@H](NC(=O)c2c[nH]c3nccc(Cl)c23)CC1=O
",2.3455,0.885432451922,3.283721964772313
"[NH3+]C[C@@H](C[C@H]1Cc2cc(F)ccc2O1)c1cccc(F)c1
",2.6841,0.919384724721,3.5364592038901623
"C[NH2+][C@@H]1CC[C@@H](OCCOC(C)C)C1
",0.5423,0.650626568575,4.429783388085044
"COc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)cc1
",3.3733699999999995,0.428801173009,2.733186357780552
"C[C@H]1CCC[NH+](CCNC(=O)NCc2ccc(Cl)nc2)C1
",0.8490000000000001,0.7172697279970001,4.242979973120933
"Cc1cc(C)cc(CSC[C@H]([NH3+])c2ccccc2C)c1
",3.82826,0.8609262603640001,3.14690045971739
"Cc1cc(NC(=O)CSCc2ccncc2)n(CCC#N)n1
",2.3721,0.848353137548,2.5116398407032405
"CC1(C)CC[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@@H]1[NH3+]
",1.3231,0.85027035272,4.707419203890164
"O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(=O)c2cc(Cl)ccc2o1
",4.2634,0.601424629094,2.168212095210789
"C[C@@H]1OCC[C@H]1C(=O)Nc1ccccc1NC(=O)c1ccccc1
",3.3024,0.890744936651,2.7514796249062066
"C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)C[NH+]1CCC[C@@H](C)C1
",0.5957,0.51235608894,4.436685334445969
"C[C@H](Oc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1)C(=O)[O-]
",3.2612,0.7740776404709999,3.0246387862397857
"Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(Br)cc3F)C2)no1
",2.59532,0.883415620947,2.2466123004463596
"CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(C)c(Br)c1
",2.10812,0.908926822013,2.6887659197693203
"COC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)cc1
",3.9023,0.368328334313,2.078965776222081
"O=C(NCCCc1nnc2ccccn12)Nc1cnc(C2CC2)nc1
",2.151,0.6741644811149999,2.5299886439743258
"COc1cccc(NC(=S)C(C#N)=C2N(C)c3ccccc3N2C)c1
",3.75588,0.501669358421,2.5495485988140056
"CCCNC(=O)CN(C)C(=O)c1ccncc1C#CCO
",0.0236,0.770102598832,2.4814422941722216
"C[C@H](Cc1cccc(Cl)c1)[NH2+][C@@H]1CCc2cc(N)ccc21
",3.1041,0.8267332577840001,3.809429203890163
"C[C@H](O)CCNc1nc2ccc(N)cc2o1
",1.5928,0.68871437502,2.9693900078061533
"COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3cccc(Oc4ccccc4)c3)C2=O)c1
",3.5995,0.566955248043,2.670617814160604
"CS(=O)(=O)[C@H]1CCC[C@H](N2CCC(C#N)CC2)C1
",1.57778,0.7709154533120001,3.5401485479114485
"COCC[NH+]1CCCN(C(=O)c2ccccc2)CC1
",0.0638,0.8565395246799999,3.6651875389194
"C=CCOc1ccccc1[C@@]1(C)Nc2ccccc2C(=O)N1C(C)C
",4.4004,0.7878558792649999,3.0461112301729236
"CN(CCO)Cc1cc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(onc13)-c1ccccc1C2=O
",3.0187,0.386568024875,2.872480334315373
"CNC(=O)c1c(C)cccc1NC(=O)[C@H]1CC(=O)N(C2CCC(C)CC2)C1
",2.72032,0.850022152469,2.8065638019881494
"COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1
",2.9287,0.863610705949,2.6809198014306173
"C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1
",2.9571,0.75502677575,3.61517761546939
"Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21
",1.5773,0.602698262359,2.9328356056791787
"Cc1ccc(NC(=O)C[C@@H]2C(=O)OCCN2Cc2ccccc2)cc1[N+](=O)[O-]
",2.65942,0.465679050762,2.6737482007816333
"CC[C@H](C)NC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1
",4.79764,0.5926858883030001,2.89500518300982
"C[C@H]1CN(c2ccc3cc(C#N)ccc3n2)C[C@@H]1C
",3.19868,0.7694163940019999,3.1108091423671262
"O=C(CN1C(=O)CCOc2ccccc21)NCCc1ccccn1
",1.556,0.91369245661,2.117145990803205
"CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]Cc2ccc(-n3cccn3)cc2)C1
",1.2915,0.9060127277,4.062288783005253
"O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.2669,0.68679018668,2.0293196600472783
"Cc1ccc(-c2nc3sc4c(c3c3nnnn23)CCCC4)cc1
",3.58822,0.5241304628279999,2.5183608136978157
"COc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
",3.5886,0.641693277328,2.5100742570392396
"CC[C@@H](C)OC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
",4.1789,0.4658506938600001,2.7487014475489517
"C[C@H](CC(=O)N(C)C1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1
",4.5858,0.732804359815,2.5712035266845064
"COc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1[N+](=O)[O-]
",2.0161,0.489719797974,2.76944059472142
"CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(C)cc2F)c1
",4.0171199999999985,0.6905990310169999,2.168074218095001
"Cc1nc(-c2ccc(NC(=O)[C@@H]3C=C[C@H]([NH3+])C3)cc2)co1
",1.77512,0.8487964144239999,3.86351228081324
"O=C(c1n[nH]c2ccccc12)N1C[C@H]2CC[C@@H]1C[NH+](C1Cc3ccccc3C1)C2
",1.8496,0.709853109532,4.979947362381443
"CCOc1ccc([C@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
",3.66172,0.628088143103,2.8878482926282008
"CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
",2.8181,0.916774307992,2.372028697967401
"C[C@H]1CC(=O)N(c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)C1=O
",2.8208,0.447222527948,2.6850426641103784
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@H]3CCCO3)C2)c1
",1.4023,0.792085717612,3.2259559158723867
"CN1CC[C@H]([NH3+])[C@@H]1c1cncn1C1CC1
",0.2051,0.771907691059,4.4054119989652065
"C[C@H]([NH2+][C@H]1C[C@@H](C)N(C2CC2)C1)[C@H](O)c1ccc(F)c(F)c1
",1.5753,0.874364145388,4.507403363190474
"C[C@@H](NCc1nc(C2CC2)cs1)c1ccc([N+](=O)[O-])cc1
",3.7795,0.631678985441,2.7924030146892083
"CC1(C)C[C@@](O)(CC[C@@H]2CCCO2)C(C)(C)O1
",2.6542,0.823592289235,3.9612950081079137
"O=C(C1CCCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",4.3886,0.747492238332,2.038612672867792
"O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1c[nH]nc1-c1cccc(F)c1
",3.6442,0.676330351905,3.225476501373536
"CN(Cc1ccc(Br)s1)C(=O)c1cccc(NC(=O)C2CC2)c1
",4.1313,0.7988987197319999,2.0664546768199865
"Cc1c(NC(=O)CNc2ccccc2)c(=O)n(-c2ccccc2)n1C
",2.5350200000000003,0.750972260664,1.9755108244756665
"Cc1noc(C)c1CCCNS(=O)(=O)c1cccc2ncccc12
",2.75074,0.690707319626,2.293105880913096
"COc1ccc2cnn(Cc3nc4c5c(ncn4n3)CCC5)c(=O)c2c1OC
",1.3884,0.534909873046,2.9551528438079617
"Nc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(N2CCCCC2)n1
",0.9951,0.860530305434,2.3960003532693754
"Cc1[nH+]cn(C[C@@H](C)[NH2+][C@@H](c2cccc(F)c2)c2ccccn2)c1C
",2.19464,0.736850447921,4.630589008150347
"C[C@H](OC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc2c(c1)CCC2
",1.4802,0.8382623615189999,3.0340466193653493
"Cc1cc(C)c2sc(N3CCN(C(=O)c4cc(C)on4)CC3)nc2c1
",3.17196,0.6956045450949999,2.416124692297986
"C[C@H]1[NH2+]CC[C@@H]1c1nc(Cc2ccc(Cl)c(Cl)c2)no1
",2.4064,0.946756245979,4.061821338363602
"COc1ccc2c(c1)=C1CCN[C@H]([C@@H]3C(=O)N(CC(C)C)C(=O)N(CC(C)C)[C@H]3O)[C@H]1[NH+]=2
",-1.199,0.541454312597,4.912829126022032
"CC(C)N[C@]1(C#N)CC[C@H](n2cc[nH+]c2)C1
",1.28758,0.8419739813060001,5.242122520344788
"O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1F
",4.4737,0.550161674733,2.6494134185562093
"OCc1ncoc1-c1ccsc1
",1.8954,0.7738942501360001,2.9993305723968486
"C[C@@H]1CC[C@@H](C(N)=O)C[NH+]1CCOC1CCCCCC1
",0.8945,0.7476885824130001,4.447344609294932
"COc1ccc(NC(=O)CCc2nc(C)no2)cc1Cc1ccccc1
",3.54872,0.6875236907790001,2.029359335617505
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1c[nH]nc1C
",0.42642,0.727335010053,5.439319839063888
"COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.0818,0.827429068486,3.3272692416867238
"CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)[C@H]2CCCO2)cc1
",2.8713,0.861264050282,2.4758417302480678
"O=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1)N1CCCC1
",1.5976,0.921480304689,1.848159225394701
"CC(C)(C)OC(=O)NC[C@H]1CCCC[NH+]1Cc1cnn2c1NCCC2
",1.1608,0.7715718600020001,4.71952811974298
"CCOC(=O)C1=C(C)N(C)C(=S)N(C)[C@H]1c1ccccc1C(F)(F)F
",3.7457,0.578940520983,3.108941719683413
"COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@](C)(O)CSC
",1.7043400000000002,0.8005630722020001,3.076628369673206
"Cc1cccc(NC(=O)C2CCN(C(=O)c3cnc(-c4ccncc4)nc3[O-])CC2)c1
",2.41152,0.6992619356090001,2.5666978263335984
"COCCSc1ccc([C@@H](C)Nc2nccnc2C#N)cc1
",3.25988,0.614365408542,2.9203385160182034
"CSc1nnc(CN2CC[C@@H]3CC[C@H](C2)[NH+]3C)s1
",0.5114,0.8371464308419999,5.593089754838923
"COc1cccc(/C=N\Nc2nn3cnnc3c3ccccc23)c1
",2.7321,0.459994916642,2.454641254694243
"O=[N+]([O-])c1ccccc1CSc1nc(COc2ccc(Cl)cc2)n[nH]1
",4.2376,0.361182428786,2.4161185438689508
"C[C@H]1SCCC[C@H]1Nc1ccc(C(N)=O)cc1
",2.4815,0.865469201641,3.146674857606243
"COc1ccccc1CNC(=O)c1cn[nH]c1-c1cccs1
",3.0768,0.7512969538869999,2.150935376417527
"O=C(Nc1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
",2.2008,0.8369952360549999,2.0743893257291486
"C[C@H](OC(=O)c1nccnc1N)C(=O)Nc1ccc(C#N)cc1
",1.11448,0.8189345472930001,2.6169933246624235
"Nc1ccc2c(n1)NC(=O)C[C@H]2c1cnn(-c2ccc(Cl)cc2)c1
",2.977,0.743779962848,3.176978015377605
"COc1ccccc1C[C@H](C)[NH2+][C@@H]1CC(C)(C)OC1(C)C
",2.5357,0.903362269388,4.080915965023768
"CC[NH+](CC)[C@@H](C)CNC(=O)c1cccc(OC)n1
",0.1332,0.756939156125,3.816183671248609
"c1coc(C[NH2+]C2CCCC2)c1
",1.2856,0.728271580387,3.764503099869376
"C[C@H](CN1CCOCC1)NC(=O)N(C)C[C@@H]1COc2ccccc2O1
",1.1885,0.875798296849,3.1106402811730973
"CC1(C)C(C[NH2+]C[C@H](O)CN2CCOCC2)C1(C)C
",-0.0749,0.7321425323080001,4.0418452271135585
"COc1ccc2c(c1)[C@@H](N)[C@H](S(=O)(=O)C1CCCCC1)C2
",2.3672,0.931087693448,3.3097723981535285
"COc1ccc(-c2[nH]ncc2C[NH+]2CCC[C@@H]2c2nonc2C)c(F)c1
",1.83582,0.732217914502,4.484439226767809
"COC(=O)c1cccc(-c2nc3cc(C#N)ccc3[nH]2)n1
",2.28318,0.7272756364830001,2.3618259281244782
"Cc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)c(OC(C)(C)C)c1
",2.22162,0.902247579295,2.7747697479441733
"CCCOc1cc(C[NH+]2CCC[C@H]2c2cnn(C)c2C)ccc1OC
",2.44592,0.838416088345,4.12216018908209
"Cc1ccc(Oc2ncnc(-n3ccnc3)c2[N+](=O)[O-])cc1C
",2.9796400000000003,0.537223724611,2.4970685303702838
"COc1ccc2nc(/N=C(/N)NCc3ccccc3)nc(C)c2c1
",2.68282,0.567477715747,2.332194676899716
"C[C@@H]1C[C@H]([NH2+][C@@H]2C[C@@H]2C2CCCCC2)CN1C
",1.6112,0.797282608829,4.813059272302674
"COc1ccc(CCNC(=O)N2CCC(CSc3nccn3C)CC2)cc1
",3.1851,0.7295376309630001,2.291850222193052
"CNC(=O)c1ccc(N2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)c([N+](=O)[O-])c1
",0.7651,0.481123416133,3.274639462602445
"C[C@H]1CCc2ccccc2N1CCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",2.7662,0.913650393065,3.9936828057151783
"O[C@@H](c1ccc(Br)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1
",2.1814,0.840459806407,3.9862013495431943
"Cc1nc(-c2ccncc2)ncc1[C@@H](C)[NH2+]CC1CC1
",1.88142,0.907085791915,3.726773522181241
"C[C@@H](C(=O)NC1CCCC1)[NH+](C)CCOc1ccccc1F
",1.1665,0.8037721408949999,3.675529213597605
"Cc1noc(C)c1C[C@H](C)C(=O)N[C@H](C(=O)N1CCOCC1)C(C)C
",1.46964,0.8471653820239999,3.1638639237070336
"COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1cccc(Cl)c1C
",4.72966,0.6326407842289999,2.2662147352267947
"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
",1.981,0.820373767811,1.7434280142265701
"CN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)C[NH3+]
",0.7355,0.883681016671,2.531362258180934
"Cc1ccc(NC(=O)/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1
",3.45994,0.721810880007,2.1600991095554143
"COC[C@@H]1CCCN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C1
",0.8422,0.811844172419,4.008850619003272
"Cc1cc(C)c(NC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)c(C)c1
",5.12056,0.387511675579,2.451726626655901
"CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCC[C@@H](C)C1
",3.2394,0.7322396793260001,2.5722004609421556
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1
",2.6185,0.873353521303,3.617339645129436
"Cc1ccc(CNC(=O)Nc2ccc(C#N)cc2)c(OC[C@@H]2CCOC2)c1
",3.6037,0.798494279291,2.6792308079053093
"CCOc1cc(C(=O)Nc2ccc(-c3nccs3)cc2)ccc1OC
",4.4697,0.678636553903,1.893420466945873
"CCC[C@H]1C(=O)NCC[NH+]1Cc1[nH+]c(C)ccc1[O-]
",-1.4338799999999998,0.740243254236,5.993422640190058
"NC(=O)c1cc(S(=O)(=O)NC2CCCC2)ccc1Cl
",1.6598,0.893461467792,1.9481042689683044
"C=CCOc1ccc(C(=O)N[C@@H]2C[C@@H]2C)cc1OC
",2.3982,0.800110720622,2.716118609822749
"C[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)C1=c2ccccc2=[NH+][C@@H]1C
",-0.5457,0.7337171193780001,3.8851871665821953
"CCCC(=O)Nc1cccc(NC(=O)NC2CC2)c1
",2.7091,0.758810822801,1.7151223832922966
"CCn1c(C[C@@H]([NH3+])CSC(C)(C)C)nc2ccccc21
",2.7409,0.915983184369,3.4529799851919147
"CCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C)cs2)cc1
",3.8333,0.833728778038,2.4748132412929302
"C[C@@H](O)[C@@H](C)SCCCC(=O)NC(N)=O
",0.464,0.5942585323690001,3.4113187614335083
"CNc1cc[nH+]c(CN2CCC[C@H](C)C2)c1
",1.7743,0.847171606224,4.031220442588761
"Cc1ccc(N2C[C@H](C(=O)NCc3ccccc3F)CC2=O)cc1F
",2.94252,0.9186017286,2.4415604609421546
"COc1cc(CNC(=O)Nc2ccc(C)s2)cc(OC)c1O
",3.10102,0.780094165248,2.2745284013229483
"O=S(=O)(CCn1ccnc1)Oc1ccccc1
",1.2919,0.760866874995,2.2620656399253267
"Cn1nc2c(cc1=O)CN(C(=O)NCCCc1cccc(F)c1)CC2
",1.6199,0.8647232869079999,2.4314471191668923
"C[NH+](CCC1CC[NH2+]CC1)[C@H]1CCOC2(CCC2)C1
",-0.0337,0.7583458686769999,6.117834031468303
"CC(C)[C@H](CS)CN1C[C@H](C)O[C@@H](C)C1
",2.2976,0.7467033017579999,3.710498491411865
"CNC(=O)NC(=O)CC[NH+](C)[C@H]1CCCN(c2ccccc2)C1
",0.0158,0.736963107638,3.861772752881533
"C=Cc1cccc(C[NH+]2CC[C@H](CNC(=O)CO)C2)c1
",-0.1571,0.697387111122,4.445133888970887
"CCN(Cc1ccccn1)C(=O)C1(c2ccc(F)cc2)CCOCC1
",3.3176,0.822159736251,2.4220127746381803
"CCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O
",4.8834,0.360568167135,2.2434294381537883
"Cc1cccnc1NC(=O)c1ccc(OC(C)C)cc1
",3.42952,0.906496876979,1.7640163448419877
"O=C1CCCN1Cc1ccccc1C[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1
",2.9112,0.702854573073,3.566886889910103
"Cc1nc([C@H]2CCC[NH+](C)C2)ncc1C(N)=O
",-0.7239800000000001,0.741622591965,4.5509546039237545
"O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",2.7331,0.610434516907,2.3473236776728186
"Cn1c(=O)oc2cc(NC(=O)Cn3ccc4ccccc43)ccc21
",2.7249,0.627532632429,2.1900006969666066
"CN[C@@H](C)c1cc[nH+]c(N2CCCC[C@@H]2CO)c1
",1.1323,0.85289601867,4.270207751531356
"Cc1c(C(=O)NC[C@@H](C)N(C)c2ccccc2)oc2c1C(=O)CCC2
",3.36172,0.889275541827,2.9520187027003963
"Cc1ccc(NC(=O)C(C)(C)F)cc1S(N)(=O)=O
",1.32902,0.8806116377600001,2.26020004137653
"COc1ccc(OC)c(CN2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)c1
",3.1517,0.668185109775,2.1539956785342547
"Fc1cc(F)cc(COC2C[NH2+]C2)c1
",0.4270000000000001,0.767766787977,3.3465196389465754
"CNS(=O)(=O)c1cc(C(=O)NCCOc2cccc(C)c2)c(C)o1
",1.61334,0.7444338391769999,2.331827908885124
"C/C(=C/C(=O)NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1ccccc1
",3.5238,0.7530222247130001,2.602544417372764
"C=CCn1c(=O)c2ccccc2n2nnc(C(=O)OCC)c12
",1.4069,0.5428769933250001,2.6245141760453183
"Cc1cccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3C(C)(C)C)CC2)c1C
",2.53724,0.857864331304,4.022156769428175
"C#CCN1C(=O)N=C(N)[C@]12CCCC[C@@H]2C
",1.3613,0.684197792062,4.682148808047363
"COCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ncoc2C)C1
",1.26482,0.8411586378300001,4.031940046690397
"C[C@H]1CN[C@H](C(=O)N2CCN3C(=O)NC[C@@H]3C2)C[NH2+]1
",-2.8539,0.500960386817,4.747419187927337
"COc1ccccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
",2.9958,0.7602200123810001,2.154350487384658
"COc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C(C)C
",3.3755,0.830153485892,2.3784550390642014
"CC(=O)NC[C@@H]1CCCN(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)C1
",1.3131,0.696901881323,3.6706131796845867
"C[NH+](CCCn1c(=O)oc2ccccc21)Cc1cccc(Cl)c1Cl
",3.0063,0.721010956495,3.5831833862215943
"Cc1ccccc1CN1C(=O)[C@H](CC(=O)[O-])n2c(nc3ccccc32)[C@H]1C
",2.12922,0.714888709077,3.5189661201948006
"C[NH2+]C1CCC(N(C)c2cncc(OC)n2)CC1
",0.4258,0.8606698303389999,3.6881484576661223
"CC(C)[NH+]1CCC(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)CC1
",1.5583,0.7542469746670001,3.7594276102634208
"CNC(=O)c1cccc(CNC(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)c1
",2.478,0.7154266686380001,2.6636757938909827
"COc1cccc(C(=O)Nc2cccc(N3CCNC3=O)c2)c1F
",2.6162,0.902981964752,2.142508595845221
"C[C@H]1C(=O)Nc2cc(C(=O)N(C)Cc3ccccc3Cl)ccc2N1C
",3.389,0.8976997171240001,2.7839890897046966
"Cn1c(Cc2cccs2)nnc1SCCN1C(=O)c2ccccc2C1=O
",2.8557,0.479300704077,2.3749150279252
"Cc1cccc(C(C)C)c1S(=O)(=O)NC(C)(C)C
",3.19522,0.902077247335,2.2919288039183368
"Cc1csc(-c2cc(C(=O)N3CC[C@H]([NH+](C)C)C3)cc(S(=O)(=O)N3CCOCC3)c2)c1
",1.10342,0.729064018396,3.7228285251848874
"C[C@@H](C1CC1)N(C(=O)COc1ccc(C=O)cc1)C1CC1
",2.6674,0.7215167979289999,2.7602594234470192
"CCC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)[C@H](C)C2
",3.3042,0.922299977217,2.4935908522849424
"C[NH+](C)[C@@H]1CCCN(C(=O)c2cc3c([nH]c2=O)CCC3)CC1
",0.0028,0.831338526144,3.80762022463217
"Cc1cc(C(=O)NCCCn2cncn2)no1
",0.39462,0.77418886867,2.350432358920619
"Nc1ccc(C(F)(F)F)cc1C(=O)N[C@H]1CCC(=O)NC1
",1.296,0.7280158587450001,2.8074778654405983
"CCC(CC)N(C)C(=O)NCc1ccc(Oc2ccc(F)cc2)nc1
",4.343,0.777866799452,2.2714090383744465
"O=C(CCCn1ccnn1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",2.2598,0.7534740626530001,3.0832390219214822
"O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCN(CC(F)(F)F)CC1
",2.8753,0.7218275108200001,2.159744021904785
"COc1ccc(CNS(C)(=O)=O)cc1F
",0.8835,0.8525420491069999,1.838456964957764
"COc1cc(C#N)ccc1OC(=O)/C=C/c1ccccc1
",3.18568,0.482559549911,1.9483313127398618
"[NH3+]C[C@H]1CCC[C@@H]1[NH+]1CCC(CO)CC1
",-1.3158,0.566697388052,5.647327128022197
"CNC(=O)NCC(=O)N1CCC(Nc2cccc(C)c2)CC1
",1.32692,0.794179297974,2.1011898584274515
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccnc(OCC(F)(F)F)c1
",2.0639,0.906694042794,3.3863699368616493
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(Br)cc1F
",2.3142,0.897083102755,2.9231913788494315
"N#Cc1ccc(C[NH2+]C[C@@H](O)CN2CCc3ccccc3C2)cc1
",1.04088,0.846648496108,3.4425591716126744
"C=CCNC(=O)/C(C#N)=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
",2.59468,0.289465345777,2.6111618510623487
"CO[C@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O
",-2.0326,0.5378347080120001,3.820233122457108
"CC[NH+](Cc1ccn(C2CCCC2)n1)CC(C)(C)O
",1.1739,0.821724811216,4.202288444052003
"COCc1ccc(C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
",3.3875,0.896517928345,2.7781546295378483
"CN(C)C(=O)CCNS(=O)(=O)/C=C/c1ccccc1
",1.055,0.859494319345,2.2082761624594287
"O=C(COCc1ccccc1Cl)NNC(=O)[C@H]1CCCO1
",1.183,0.8105185788339999,2.6158128451976825
"CCc1nn(C)c(OC)c1CNC(=O)c1cncc(-c2ccccc2)c1
",2.9831,0.734547264367,2.3669001755343477
"Cc1nc(CNC(=O)Nc2cncnc2N(C)C)sc1C
",1.9376400000000005,0.906862406346,2.6556364586284573
"O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1
",1.9048,0.871457772772,3.775542843893192
"Cc1ccccc1[C@@H](C)CC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",3.98172,0.603681273963,2.6830749664366618
"O=C(CNC(=O)Nc1cccc(OCC(F)(F)F)c1)NC1CC1
",2.0278,0.7497349381559999,2.074937575171637
"Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1[C@H](C)c1ccccc1
",5.18662,0.402541232584,2.6987341328352676
"Oc1ccc(-c2cccc(C(F)(F)F)c2F)c(F)c1
",4.3562,0.733857986038,2.175746681081078
"NS(=O)(=O)c1cccnc1NCc1[nH]c(-c2ccccc2)c[nH+]1
",1.1503,0.658845496388,3.2401313813654418
"C[N+]12CCCC[C@H]1[C@@H](COC(=O)C13C[C@@H]4C[C@@H](CC(Cl)(C4)C1)C3)CCC2
",4.5165,0.390706470035,5.727833169763918
"CC(C)=NNc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O
",1.5107,0.521790301225,3.996656602159853
"CC(C)NC(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1
",-0.1658,0.803295470335,2.530907327849258
"Fc1ccc(Br)c(C[NH+]2CCCNCC2)c1
",0.9664,0.84070664129,4.3111174325553145
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)NC(=O)NC12CC3CC(CC(C3)C1)C2
",3.7624,0.680682140218,3.6463693703068953
"CC(C)[C@@H](Cl)CCC[C@H]1CCCN(S(C)(=O)=O)C1
",3.0917,0.697501676271,3.243000624834525
"CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1
",1.8854,0.5796292825580001,3.366034683654447
"Cc1ccc(NC(=O)c2scnc2C)cc1N1CCCS1(=O)=O
",2.55214,0.919728876517,2.5681938595122946
"CCn1c(CN[C@@H]2CCSc3c(F)cccc32)nc2ccccc21
",4.522,0.7233175010169999,2.8832062045797078
"CC[C@@H](C)[C@H](C)n1c(CCl)nc2cc(Br)cnc21
",4.5397,0.7367207710100001,3.518534023578637
"O=C(CCCOc1ccccc1)N1CCC(CN2CCOCC2)CC1
",2.4164,0.7113316860100001,2.0080755605009664
"CCC[NH2+]C[C@]1(c2ccccc2OC)CC[C@H]1C
",2.3363,0.769207223281,4.129414086372987
"CCSc1ccc(C(=O)N(CCC#N)c2ccccc2)cn1
",3.75408,0.74006292403,2.2980750055384043
"C[C@H]1CCC[C@](C#N)(Cc2ccc(O)cc2)C1
",3.65478,0.818398008713,3.186646972990859
"O=C1CS[C@@H](c2cccs2)N1Cc1cccnc1
",2.9173,0.85650721221,2.8469997741246265
"NC(=O)[C@@H](CNc1ncccc1F)Cc1ccc(F)cc1
",2.1159,0.8595973947040001,2.627241867361958
"CCO[P@]1(=O)C(c2ccccc2)=NN(c2ccccc2)C[C@@H]1c1ccccc1
",5.9243,0.501429255514,3.4500502951000183
"CCSCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccc(O)cc1
",3.8699,0.573245781263,3.4597610594660555
"CC(C)OCCN1CCN(C(=O)c2nccn2C)CC1
",0.6029,0.807351611469,2.3820863997870423
"COc1ccc(Cc2noc(-c3ccc(-c4ccc(OC)nc4)nc3)n2)cc1
",3.8016,0.492002874168,2.275704918021013
"Cc1nnc([S-])n1CC[NH3+]
",-1.26578,0.576537578018,4.977012956419104
"CCc1ccc(O[C@H](C)C(=O)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
",2.6941200000000003,0.596458050776,2.464952317580666
"Cc1csc([C@H](C)NC(=O)N2CCC[C@H]2C2CCCC2)n1
",3.87672,0.891109402332,3.154891511582472
"Cc1cccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)c1
",0.24512,0.845792285816,3.99338024021914
"C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1I
",2.9905,0.465416986435,3.0462210434907315
"C/C(=C/C(=O)Nc1ccc(C)cc1Cl)c1ccccc1
",4.69042,0.778397207093,1.8712993118749548
"C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)C[C@@H](C)O1
",4.697,0.661884368319,2.942207885699764
"COc1ccc([N+](=O)[O-])cc1C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",4.166,0.441254196038,2.6459204974570643
"CC(C)(CNC(=O)CC[C@@H]1NC(=O)NC1=O)[NH+]1CCc2ccccc2C1
",-0.4894,0.537042615187,4.227933523922708
"CS[C@@H]1CN(CC(=O)Nc2ccnn2Cc2cccc(C)c2)C[C@H]1N(C)C
",2.15572,0.791730130918,3.43132725379804
"Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCc1ccco1
",1.53352,0.823954917033,2.067723013780228
"COC(=O)C(C)(C)COc1cc2c(cc1C[NH3+])OCO2
",0.7352,0.819050764666,3.0909169142725563
"COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(C(=O)[O-])cc1C
",1.80234,0.8169113210410001,2.438373408122344
"CC(C)N(CC1CC1)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.6871,0.765706407575,3.9595217577517414
"COc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
",4.6532800000000005,0.195221295526,2.2645388007483493
"N#Cc1cc(NCCCn2cc[nH+]c2)nc2ccc(Cl)cc12
",2.87768,0.7308008159010001,3.438751001417525
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N[C@@](C)(CC)c2ccccc2)C1
",3.6908,0.79926426277,3.9091414437480423
"Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
",2.45112,0.798709573963,2.221772729389313
"CCN[C@]1(C#N)CCC[C@H]([NH+]2CCC(CC)(CC)CC2)C1
",2.28598,0.817506669131,5.019354666732406
"COc1ccc(CC(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c(OC)c1
",2.94912,0.5580300649319999,2.190786658783896
"CCc1nn(C)cc1CNC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2)C1
",2.5412,0.880290798795,2.961716077291793
"Cc1cccc(C)c1N(CC(=O)N/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C)S(C)(=O)=O
",4.28068,0.3829770456710001,2.561364122321196
"Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCc1ccc(Cl)cc1)CCCC3=O
",4.16972,0.629184997477,2.4534283820531217
"CCCc1nn(C)c2c1NC(=O)C(CC)(CC)N2
",2.2954,0.863152663976,3.3602176237941115
"COc1cccc(C[C@@H](NC(C)=O)C(=O)Nc2cc(Cl)c(N)c(Cl)c2)c1
",3.2701,0.642855637177,2.521056937414439
"CC[C@H]1CC[C@@H]([NH+](CC(=O)OC)C2CCOCC2)C1
",0.802,0.763573351241,4.760280726388876
"COc1ccc(C(=O)/C(=N\O)c2ccc(OC)cc2)cc1
",2.765,0.394557300275,1.93151324233569
"C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C1CC1
",4.5968,0.83988983744,2.4756043058712365
"Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)n1
",1.99352,0.734111434555,2.9192926136825954
"Clc1ccc2[nH]c([C@H]3CC[C@@H]4CCCC[C@@H]4[NH2+]3)nc2c1
",3.1734,0.820497409225,4.283979303592607
"COc1cccc([C@H](CO)NC(=O)c2ccc3nnc(C(F)F)n3c2)c1
",2.1389,0.703907149403,2.9664016857781714
"CCC[C@@H]1C[C@@H]1[NH2+][C@@H]1CCCc2[nH]c(=O)ccc21
",1.5043,0.8401488331229999,4.720475709842466
"O=C(C[C@H](c1ccccc1)C(F)(F)F)N[C@@H]1CC[NH+](CC2CCCC2)C1
",2.6862,0.7909695838519999,4.338015049181796
"Cc1occc1CN(C)Cc1cccc(Cl)n1
",3.26842,0.767357926026,2.439545427994401
"Cc1ccccc1C[C@H](C)NC(=O)/C=C/c1cnn(C)c1
",2.48912,0.8561461298459999,2.713914096827408
"CCN(C(=O)Nc1cc(NC(C)=O)ccc1C)[C@H](C)Cc1ccc(OC)cc1
",4.447019999999998,0.7101148276010001,2.517007918279324
"COc1cc(C)c(NC(=O)COc2cccc(C)c2)cc1OC
",3.33814,0.871782107784,1.7130402537430631
"CC(C)c1nnc2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc3ccccc3n12
",3.9809,0.401920874611,2.508548089932532
"O=C(c1ccsc1)c1ccc(Br)cc1F
",3.8807,0.740389434621,2.1184528990236964
"Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cc(C)ccc3C)N(C)C2=O)cc1
",4.20196,0.829084765638,2.7832616481419965
"O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCOc2ccc(F)cc21
",3.4265,0.609064908474,2.2181392922046026
"C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccco1
",1.7832,0.619468473157,2.8280402526907107
"Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1-n1cnnn1
",-0.49578,0.512764354466,3.703185201755343
"COc1ccc(/C=C/C(=O)c2cc(C)ccc2OC)cc1OC
",3.91692,0.578973474837,1.8669618883584496
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1
",-1.1322,0.731939019681,5.3614095596589015
"CC(=O)c1ccc(S(=O)(=O)N(Cc2cccc(C)c2)C2CC2)cc1
",3.55092,0.735858973204,1.9745488879061048
"CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1
",1.1139,0.6969985400159999,2.4212146898252107
"COc1cc(NC(=O)c2cc3c(s2)CCCC3)cc(OC)c1
",3.8964,0.8996822242810001,2.0719607198241192
"O=C1CN(c2ncnc3[nH]ncc23)CCN1
",-0.7109,0.6890743307170001,2.7438898828769727
"O=C(C[NH+]1CCOCC1)NCCNC(=O)c1ccccc1
",-1.5523,0.589079864853,3.196903393446041
"C[C@H]1Cc2ccccc2N1Cc1occc1C(=O)Nc1cccc(CN2CCCCC2=O)c1
",4.9956,0.5582202068509999,2.9360220009328617
"Cc1cn(CC(=O)Nc2c[nH+]c3n2CCCC3)c(=O)[nH]c1=O
",-0.56438,0.8262480753650001,3.4777476748046228
"Cc1ccccc1C1=C[C@H]([C@H]2NC(c3cccc(F)c3)=NO2)N=N1
",3.61712,0.914107697888,4.029273881953507
"O=C([C@@H]1COc2ccccc2O1)N(C[C@@H]1CCCO1)c1nc2c(F)cccc2s1
",3.7874,0.630661894277,3.2608498262461865
"CN(Cc1ccc(Cl)c(F)c1)Cc1cnc2cnccn12
",3.1538,0.73195233218,2.5350805435090926
"Cc1csc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
",3.46612,0.763090781191,2.2654689599827615
"Cc1cscc1C(=O)O[C@@H](C)[C@@H]1CCCO1
",2.7808200000000003,0.757540216218,3.6453471357294016
"CC(C)Cn1ncnc1CN1C[C@H](C)C[C@@H]([NH3+])C1
",0.3864,0.8612755783570001,3.986232855603755
"COC(=O)c1ccc(CNc2cccc(C[NH+](C)C)c2)[nH]1
",1.0579,0.706105849451,3.3178018994412963
"CC(C)c1ccc2c(c1)[C@@H]([NH2+]CC[C@H](C)[S@](C)=O)CCO2
",2.3541,0.8771161490799999,4.651372839193964
"O=C(NC1CCOCC1)[C@H]1CCC[NH+](C2CCN(Cc3cccnc3)CC2)C1
",0.6361,0.792684991938,4.0842621828009165
"COc1ccc(C)cc1CSc1nnc(-c2ccccc2F)n1C1CC1
",5.02842,0.5480069507750001,2.1503837514179214
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1Cc1cccc(Cl)c1Cl
",3.0008,0.8311869866220001,3.5563652509644115
"C[C@H](O)CC[C@H](O)C(C)(C)C
",1.5544,0.66342356036,3.2243220736013765
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc(Cl)cc1
",3.9824,0.741145258156,2.0626173909239736
"CC(=O)c1cccc(OC[C@@H](O)Cn2cnc([N+](=O)[O-])c2)c1
",1.4338,0.475648949531,2.900372960262484
"COC[C@H](C)n1c(C)cc(/C=C(C#N)\C([O-])=N\c2ncn[nH]2)c1C
",1.42792,0.494384118628,3.9420155951890976
"O=C(Nc1ccccc1F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
",4.7432,0.442080537886,2.3440034757090142
"C[C@@H](CS(C)(=O)=O)NC(=O)N1CCC[NH+](Cc2ccccc2)CC1
",-0.0801,0.800606966841,4.094480144049619
"CC[NH2+][C@H](C)[C@H]1CCCCN1C[C@@H]1CN(CC)CCO1
",0.5334,0.787509698862,4.263375378525701
"O=C(Cc1ccccc1O)N1CCCC[C@H]1C1OCCO1
",1.6887,0.927831442465,2.806272290342701
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
",4.9712,0.339743021838,3.093769987187266
"Cc1ccc([C@@H](C(=O)NCc2ccc(O)cc2)N(C)C)cc1
",2.61972,0.8892131006749999,2.3123472351679077
"O=c1ccccn1CCCCNc1cccc(C(F)(F)F)n1
",3.1544,0.822164238847,2.338032786467154
"CCCCCC(C)(C)CN[C@H]1C[NH+]2CCC1CC2
",1.8596,0.6665081097550001,5.207017609781032
"Cc1cc(N(C)[C@@H]2CCSC2)ccc1N
",2.51892,0.778544498363,3.037279046866132
"CC[NH2+][C@@H](C)c1csc(NC(=O)N[C@@H]2CCOC2)n1
",0.6978,0.757775903026,4.152365552623536
"CCc1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c(N2CCOCC2)n1
",1.4201,0.881757755842,2.229422836657008
"CCN(CC)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1
",2.9811,0.763281207416,2.8161133958176947
"N#Cc1ccc(-c2ccc(Oc3ccc4nnnn4n3)cc2)cc1
",2.85028,0.573239865406,2.3535896837299983
"C=CCNC(=O)c1ccc(S(=O)(=O)N(C)OC)cc1
",0.7843,0.62879493476,2.1308905724837928
"O=C(NCCCn1cc[nH+]c1)N1C[C@H]2CCCC[C@]21c1ccccc1
",2.8032,0.8315932695649999,4.300726819634637
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)cc1
",2.41182,0.7441447315459999,2.7224603941401457
"COCCOCC[NH+]1CC[C@H]2CCCC[C@@H]21
",0.4968,0.6825248393000001,4.804354289854807
"CCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
",3.2946,0.600059399082,2.056770091392675
"CC[C@@H](NC(=O)c1ccc(OC)cc1)C1[NH+]=c2ccccc2=[NH+]1
",-2.3561,0.612815717549,3.894466620116969
"NC(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3s2)c1
",3.3916,0.762218423785,1.9797300569386191
"Cc1n[nH]c(C(=O)Nc2ccccc2S(C)(=O)=O)n1
",0.7689199999999999,0.877943330806,2.5242800086132746
"CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccc(F)cc32)c1
",4.6607,0.27460370005,2.5947310519371865
"CC[NH+]1CCC[C@@H](n2c([S-])nc3cc(Cl)c(Cl)cc32)C1
",2.4886,0.854158130776,5.022008686541739
"CCNC(=O)NC[C@@H]1CCCC[NH+]1Cc1ccccc1
",0.9431,0.7471758268559999,4.077812599008583
"Cc1ccc(-c2nnc(C[NH+]3CCC[C@H]3C[NH+]3CCC[C@@H]3CO)o2)cc1
",-0.36808,0.683402468829,5.425233098706245
"Cc1ncccc1NC(=O)C(=O)NCC1(c2cccc(Cl)c2)CCCC1
",3.61012,0.785836288294,2.4221837514179216
"CN1C(=O)[C@]2(NC(=O)c3cc(Cl)ccc3N2)c2ccc(F)cc21
",2.4638,0.778831485294,3.672306491735627
"C[C@@H]1OCC[C@@H]1C(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
",3.2948,0.868342219551,3.486957549212488
"COc1ccc(-c2cc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)on2)cc1
",2.4026,0.7529314099850001,2.7308558078897143
"CCOC(=O)C1=C(C)N(CCc2cccs2)C(=O)N[C@H]1c1cccc(C#N)c1
",3.76588,0.732820844859,2.946626097568391
"CC(C)c1ccc2c(c1)[C@@H]([NH2+]CC/N=C(\O)c1ncccc1O)CCC2
",2.8562,0.420600755368,3.9665261154765736
"COc1ccc(-c2nc(C(=O)N(C(C)C)C3CCOCC3)c(C)o2)cc1
",3.68822,0.7931337035870001,2.459518846681785
"Cc1ccc(N2C[C@@H](C(=O)NCCc3ccc(F)cc3)CC2=O)cc1Cl
",3.4993199999999995,0.8508052790389999,2.4129576394135785
"CC(=O)c1cccc(S(=O)(=O)/N=c2\[nH]cccc2-c2ccccc2)c1
",3.1739,0.7220622370569999,2.4892109328180294
"c1ccc(-n2nnnc2SCc2ccon2)cc1
",1.9426,0.670623684851,2.3428000413765293
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)NNC(=O)c1cccs1
",3.5417,0.697535315077,2.872427730112996
"CC[NH+]1CCC[C@@H]1CN(C)c1ccc(CO)cc1F
",0.8214,0.839856354335,4.465860085763354
"N#Cc1ccc(F)c(CNC(=O)c2ccnc(OCc3ccccc3)c2)c1
",3.60138,0.709533111403,2.1154555476368384
"C[C@@H](OC(=O)c1occc1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
",4.4088,0.646004698273,2.5375591947007017
"Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",1.66252,0.692279149443,5.129476844007753
"O=C(N/N=C/C=C/c1ccccc1)C1=NN=C(C23CC4CC(CC(C4)C2)C3)C1
",4.2189,0.584259592104,4.262367865772962
"Cc1cc(C(=O)COc2ccc3c(c2)OCCO3)c(C)n1Cc1ccccc1
",4.18614,0.5809793133300001,2.107470792525911
"Cc1ccc(N2C[C@H](C(=O)NCc3cc(C)oc3C)CC2=O)cc1
",2.87416,0.932260310227,2.606437826688941
"CCN1c2ccc(C(=O)Nc3cccc(Br)c3)cc2-c2ccccc2S1(=O)=O
",4.897,0.5826049451959999,2.2974295505049227
"Cc1cc(CCCC(=O)NCC[C@H](C)O)c(C)s1
",2.5747400000000003,0.797185935176,2.7597825471467523
"O=C(CCc1cccc([N+](=O)[O-])c1)NCc1csc(C2CC2)n1
",3.1777,0.614561803867,2.2485300688318226
"CCn1cc(C(=O)/N=c2/[nH]c3ccccc3s2)c(=O)c2cc3c(cc21)OCO3
",3.034,0.560931968874,2.9185853224404408
"COc1cc(C)ccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3ccc(C)cc3)cn12
",4.33784,0.380942225909,2.2179952188842087
"COc1cc([C@H](C)NC(=O)c2nccnc2N)ccc1OCc1ccncc1
",2.5324,0.6474222936949999,2.683697538658945
"Cc1ccn([C@H](C)CC(=O)Nc2ccccc2F)n1
",2.92042,0.911453669344,2.57902022924794
"Cc1ccccc1Cn1nc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1C
",5.1277599999999985,0.648302288772,2.0909490032041202
"COc1cc(N)ccc1SCc1nc(-c2cccs2)no1
",3.6812,0.5554111899759999,2.3955038978596583
"Cc1nnc([C@@H](C)Oc2cccc(I)c2)o1
",3.12262,0.800958032879,2.882706930883076
"CC(C)Oc1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1C#N
",3.99778,0.8842964763529999,3.051265905882379
"Cc1ccc(N2C[C@H](NC(=O)Cc3ccccc3)CC2=O)cc1C
",2.76764,0.935472988274,2.3579005807917284
"Cc1ccc(C(=O)NCc2cnc(C)s2)c(NN)c1
",1.97554,0.592159609177,2.283496548749481
"CC(C)N(CC(N)=S)Cc1cc(F)cc(Br)c1
",3.0847,0.8355468333920001,2.4982850433790187
"Cn1c(C2=C(N)N(Cc3ccccc3F)CC2=O)nc2ccccc21
",2.4246,0.797730328485,2.4153738797302715
"CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCCCCC1
",2.0593,0.899129843467,2.4330113067361445
"O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",4.6446,0.7053997680480001,2.240134516425078
"C[C@@H]([NH2+]CC1(C)COC1)c1ccc2c(c1)NC(=O)CO2
",0.6784,0.865453110151,4.033956778398708
"C[C@H]1C/C(=N\OC(=O)c2cccc3ccccc23)c2ccc(O)cc2C1
",4.6888,0.51739453133,2.88402056038302
"C[C@H]1CC[C@@H](NC(=O)C(=O)Nc2ccccc2Cl)[C@H](C)C1
",3.2194,0.8115070635860001,2.978320584552053
"CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C
",4.1883599999999985,0.625556674753,3.3538110185535865
"CN([C@@H]1CCSC1)C1(C[NH3+])CCCCCCCCCCC1
",3.7091,0.836759863939,4.02183589089636
"O=S(=O)(/N=C(\[O-])c1cnn(-c2ccc(Cl)cc2)c1)c1cccnc1
",1.4165,0.5217445215659999,2.8229920800081185
"COc1ccc([C@H]2CCCN2C(=O)Cn2cc([N+](=O)[O-])cn2)c(OC)c1
",2.1722,0.5799696597990001,2.7901382505832317
"NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F
",4.0007,0.359539089732,2.4193321523963096
"CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)Oc2ccccc21
",3.9146,0.743421182168,2.8993144383996885
"Cc1ccc(C(=O)N[C@H](C)CCC(C)C)c(N)c1
",3.13172,0.7760399947679999,2.4087819584497345
"CC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1
",4.5322,0.778859906717,1.9759737624244045
"CCN(CC)C(=O)CSCc1cc(=O)n2ccccc2n1
",1.7961,0.8221688963770001,2.3936837768858847
"Cc1ccc(OCC(=O)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1
",4.23172,0.505885819062,1.652491642311395
"Cc1cccc(O[C@H](C)C(=O)NCCC[NH+]2CCCC2)c1
",0.94732,0.745362800393,3.792094383659221
"Cc1cc([C@@H](C)NC(=O)c2cccnc2SC(F)F)c(C)s1
",4.56564,0.774057779891,2.9329479665676548
"COc1cccc([C@@H](CO)NC(=O)c2cccc(NC(=O)C3CC3)c2)c1
",2.5071,0.7119692050309999,2.3487721810363382
"O=C(NC[C@H](CCO)c1ccccc1)c1ccc(-c2ccccc2)cc1
",4.2496,0.645276496881,2.2490230462129777
"Cc1ccc(NC(=O)[C@@H]2CC(=O)n3c(nc4ccccc43)S2)cc1
",3.48802,0.7601212893539999,2.741953935110045
"CCCn1c([O-])nc2c(C(=O)N3CCC[C@@H](C)C3)snc2c1=O
",1.2087,0.8507975609110001,3.603877940047038
"C[C@@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",2.5856,0.906064783669,2.5545224544416136
"CC[C@@H]1CCCCN1C(=O)CS(=O)(=O)Cc1coc(-c2ccccc2)n1
",3.0475,0.765154119292,2.8920421237925837
"Cc1cccc(S(N)(=O)=O)c1[N+](=O)[O-]
",0.55062,0.58655996629,2.2362805856921373
"CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1
",3.73362,0.707475478919,1.8572153214725342
"O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1nc2nc(Cl)nc(Cl)c2s1
",4.2127,0.478395182605,2.8598951275793567
"COc1ccc(NC(=O)C[NH+](C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1Cl
",2.1437,0.639237354394,3.6732864387340944
"CN(Cc1nnc2n1CCC2)C(=O)[C@@](C)(N)C(F)(F)F
",0.4624,0.8957470326279999,3.465923075309345
"C[NH2+]C1CCC([NH+](C)C2[C@@H](C)CCC[C@@H]2C)CC1
",0.8302,0.756298991124,5.731181567830633
"N#CC1(NC(=O)C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)CCCC1
",3.94658,0.8691250519220001,2.9190023531079152
"Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(Br)cc2cccnc12
",5.35882,0.376720374762,2.155286395910089
"CC(C)(O)CC[NH+]1CCOC[C@@H]1C1CC1
",-0.1589,0.703620508549,5.114403824213131
"O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H](c2ccn[nH]2)C1
",2.501,0.643499053857,2.901307003429596
"COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4cccc(C)c4)C3)s2)cc1
",3.43752,0.6441418732140001,2.6602171752139
"Cc1ocnc1CNC(=O)NCc1ccc2c(c1)CCCN2C
",2.36482,0.909444387034,2.639911101645163
"C=CCNc1nnc(SCc2cc3c(cc2Br)OCO3)s1
",3.9195,0.580047644224,2.6761858650727746
"NC(=O)Cn1ccnc1[C@@H]1CCCN(C(=O)c2ccccc2-n2cccn2)C1
",1.5739,0.735005410776,3.003008051479457
"Cn1cccc(NC(=O)C(=O)NC[C@@H](O)c2ccc(Cl)cc2)c1=O
",0.8270000000000001,0.7228878407610001,2.628181329454831
"O=C(OCC(=O)N1CCCC1)c1ccccc1OC(F)F
",2.0672,0.7844902804899999,1.92992914846346
"Cc1nc(C(C)(C)C)nc2sc(C(=O)NC[C@@H]3CCOC3)c(C)c12
",3.37194,0.906693896798,3.0869442665177687
"CCN[C@@]1(C#N)CC[C@@H](OC(C)(C)C)C1
",2.22588,0.778584698827,3.8510179330311414
"C[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
",2.8171,0.90790667325,2.7173592076487894
"Cc1cc(NC(=O)c2cc3c([nH]c2=O)CCCC3)ccc1C(N)=O
",1.91332,0.8072249784759999,2.289298705252934
"Cc1nc(CNS(=O)(=O)C[C@@H](C)CCl)cs1
",1.74582,0.814951887066,3.264289471133523
"CCC12CN3CC(CC)(CN(C1)C(=O)c1ccccc1C3=O)C2=O
",1.9737,0.839311465495,4.525626144977388
"O=C(CNC(=O)c1ccccn1)NC[C@H]1CCC[C@H]1O
",0.0886,0.7302500123019999,2.8310245772299982
"CCC[NH2+]Cc1ccc(N2CCC[C@@H]2C(N)=O)c(F)c1
",0.7532,0.7682095187369999,3.7297394707064
"COc1ccc2oc([C@@H](C)NC(=O)NCc3ncoc3C)c(C)c2c1
",3.60664,0.719858221795,3.200962658744353
"COc1ccc(CNc2cc[nH+]c3cc(F)ccc23)c(OC)c1OC
",3.4309,0.7295449243850001,3.0773467941398054
"Cc1cc([C@H](N)c2cc(C)c(Br)s2)sc1C
",4.54546,0.826341752414,3.53771880923728
"C=CCCC[C@@H](C)[NH+]1CCN(C(=O)C[NH+](C)C)CC1
",-1.3972,0.4570596555830001,5.363603197875827
"CN(CC(=O)NCC1CC1)[C@H](C(N)=O)c1cccc(Br)c1
",1.4335,0.7859655577179999,2.7012608613920133
"Cc1ccc(C(=O)Nc2ccc(Br)c(N)c2)c(O)c1
",3.29762,0.73015832505,1.9379326713351688
"O=C(NCCC(=O)N1CCCC1)Nc1cccc(OCC(F)(F)F)c1
",2.7617,0.815963833128,2.086107939473345
"CCN(C(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C1CCCCC1
",3.6945,0.722605323387,3.0647437824151886
"COc1ccc(OC)c([C@H]2CCCN2C(=O)NCc2ccc(Cl)nc2)c1
",3.7989,0.782713530287,2.6112889013393588
"CCc1ncc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(SC)c2)s1
",2.4693,0.753785393826,4.0358593468164425
"CCc1noc(CN2CC[NH+](CCC(C)C)CC2)n1
",0.3786,0.827061924804,3.830572020447594
"C/[NH+]=C(/NCc1ccoc1C)NC1CCC(C)CC1
",0.91232,0.570225812592,3.3804386871142604
"O=c1[nH]cnc2cc(NCc3ccc4c(c3)OCCO4)c([N+](=O)[O-])cc12
",2.2146,0.545805657236,2.5373027202328906
"Nn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1
",2.4853,0.5914552138120001,2.1116736330425088
"CC[C@H]([NH3+])[C@H](Sc1cc2ccccc2[nH]1)c1cccnc1
",3.4168,0.6947298982819999,3.893539632641741
"O=C1[C@H]([NH+]2CCCC[C@@H]2CN2CCOCC2)CCN1C1CC1
",-0.4807,0.791930714466,4.605792239410088
"O=C1N[C@@H](c2cccc(OC(F)(F)F)c2)N2CCCC[C@@H]12
",2.5681,0.910450915343,3.224402645871911
"Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](N2CC[NH+](C)CC2)[C@H](CCCO)C1
",-0.22096,0.619619491951,4.330857811664962
"NC(=O)C[C@H]1Nc2cccc3cccc(c23)N=C1O
",2.0973,0.7705544677959999,3.2678007323925935
"O=C(COc1ccc(-c2nnco2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.3724,0.450467990492,2.2831329186798346
"CC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)c1
",3.4184,0.632430145741,2.5768206064339316
"CCc1ccc([C@@H](C)NC(=O)C[NH+](C)Cc2ccco2)cc1
",1.7341,0.824322914061,3.70596171980108
"Cc1cccc(C[NH2+]Cc2ccc(N(C)C)cc2)c1C
",2.6330400000000003,0.881399603379,2.9252487624244043
"Cc1cccc([C@@H](N)C[NH3+])c1C
",0.54514,0.673070732631,3.4173893438656577
"C[C@@H]([NH2+]CC1(CO)COC1)c1ccc(-c2cccs2)cc1
",2.0484,0.8617695857969999,3.7133305375053753
"Cc1nn(-c2ccc(C#N)c(N)c2)c(C)c1Br
",2.70552,0.8175782743600001,2.4901930032452384
"COc1ccc2c(c1)=C[C@H](CN(C(=O)COc1ccccc1)c1ccccc1)C(=O)[NH+]=2
",0.4445,0.621092643381,3.5415006206756026
"Cc1ccnc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)c1
",3.87594,0.83642481772,2.9605449876510743
"CCn1cc([C@H]2OCC[C@@H]2C[NH2+]Cc2c(C)nc3sccn23)cn1
",1.7618200000000002,0.7452684211589999,4.536393222612848
"CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(Cl)ccc2Cl)c1
",4.58462,0.717807794463,1.9898110279251977
"CCc1noc(C)c1NC(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",3.88402,0.879437117924,2.941196282149198
"CN(Cc1ccc(Br)o1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
",2.8665,0.750262732793,3.0971639487980087
"C[C@@]1(c2noc([C@H]3CCCCC3=O)n2)CCCO1
",2.3219,0.8066093608949999,3.849211423651093
"CC(C)NC(=S)N1CCN(c2ccc(F)cc2)CC1
",2.2306,0.8397713267710001,1.954219335396795
"COC(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
",4.0206,0.570788808098,1.8957606266793192
"Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NCc1ccc2c(c1)OCO2
",3.97132,0.5955341687100001,2.3157648096199264
"CC(C)[NH+]1CCC[C@H](CNC(=O)C(C)(C)c2cccc(C#N)c2)C1
",1.65538,0.8706896503479999,4.233511184650808
"C[C@H](NCc1cn(C)nc1C(F)(F)F)c1cnccn1
",2.0797,0.93813685884,3.2024577474296785
"Cc1cc(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(C)n1C
",2.06434,0.640837303314,2.19483280399002
"O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2ccccc2c1
",4.163,0.591713692731,1.791343951002121
"COc1ccc(N2C(=O)/C(=C/c3ccccc3F)SC2=S)c(OC)c1
",4.2487,0.566263615809,2.1934749724403773
"CCNC(=O)c1ccc(NCc2cc(=O)n3cccc(C)c3[nH+]2)c(C)c1
",2.0922400000000003,0.74197820607,3.1443306485785185
"CC(C)(C)O[C@H](C(=O)NCC1(c2ccncc2)CC1)c1ccccc1
",3.7858,0.845622616289,2.93163518621688
"COc1cccc(Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)c1
",2.6842,0.603803209344,2.32502143882048
"C[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)N1c2ccccc2NC(=O)C1(C)C
",2.521,0.652195048099,3.0379473279756737
"CC[C@H](C)CN(CC)S(=O)(=O)c1cc(F)ccc1N
",2.4646,0.817346541813,2.7615867836746446
"Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1-n1cnnn1
",1.89914,0.6100361291309999,2.541185181771354
"ClCc1cncc(Oc2ccc(Cl)c3ccccc23)n1
",4.8143,0.622487754909,2.280726670723002
"C[C@H]([NH2+]C[C@H](O)C1CCOCC1)c1ccc(F)cc1
",1.2376,0.853746629104,3.907837347495332
"COc1ccc(C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1
",2.4849,0.616049205796,1.8799683790337856
"COc1ccc(OC)c(C(=O)O[C@@H](C)[C@H]2CCOC2)c1
",2.2856,0.775940625982,2.9500553898384436
"CC[C@H]1CC[C@](C[NH3+])([C@H](O)c2ccc(C)c(C)c2)C1
",2.77524,0.855942310914,4.058857748085128
"COC(=O)[C@](C)(c1ccccn1)N(C)S(=O)(=O)c1cccc(F)c1
",1.9296,0.773190462236,3.0117548098206197
"CCN[C@]1(C(=O)OC)CCC[C@@H]([NH+](C)C(C)C)C1
",0.3734,0.715053432164,4.739128298599862
"Cn1cc(/C=C2/SC(N3CCCCC3)=NC2=O)c(-c2ccccc2)n1
",3.5433,0.757541698088,2.4100297398647346
"Cc1nncn1CCNC(=O)c1cccc(C(=O)OC(C)(C)C)c1
",1.97182,0.851763223671,2.3862432935005082
"CCOc1cc(/C=C(/CO)C(C)C)cc(Cl)c1OC
",3.779,0.838136982192,2.5791177218050603
"N#C/C(=C\c1ccccc1OCc1cccnc1)C(=O)NCc1ccccc1
",3.88398,0.490006833371,2.102771522148592
"CSc1ncc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)n1-c1ccc(F)cc1
",3.974,0.44500762618,2.5317884054174358
"C[C@@H](CCO)CNC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.6923,0.551694935012,4.586858209985974
"C/C=C/COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",2.4848,0.597961776396,2.320975461332676
"COc1cccc([C@H]2CCCCN(Cc3ccccc3)C2=O)c1
",3.9915,0.8243755339640001,2.3597429587037557
"Cc1cc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)c[nH]c1=O
",1.51142,0.788896248863,2.9904677686344634
"O=C(Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1)[C@@H]1CCCO1
",3.9137,0.7983959367199999,2.756755272902689
"C[C@@H]1CCC[C@H](NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)[C@@H]1C
",2.7594,0.626471577064,3.2444332131285982
"N#CCOc1cccc(CC(=O)Nc2c(F)cccc2F)c1
",3.04838,0.912505495873,2.0267332827450684
"COC(=O)c1ccccc1NC(=O)N1CCC[C@H](C(=O)c2sccc2C)C1
",3.96992,0.615158861813,2.6782124335670967
"O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc(F)cc1
",3.8745,0.642895658565,2.452342449027784
"COC(=O)[C@]1(C)N[C@H](c2cccc(C)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
",2.37682,0.656009081202,3.415967195636795
"CC(=O)N1c2ccc(S(=O)(=O)Oc3cc(C)ccc3Cl)cc2C[C@@H]1C
",3.71362,0.740923636017,2.7916832663720186
"C[C@@H](CC(=O)N(C)C1CCS(=O)(=O)CC1)c1ccccc1
",2.2158,0.859015084377,2.6957411210597506
"CC(C)C[C@@](C)(O)C[NH2+][C@@H](C)c1ccoc1
",1.7011,0.781574742389,4.575508137518312
"CC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1cccnc1
",1.8437,0.947137647291,2.6151931935435417
"CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1cccs1
",5.1721,0.294356299926,2.3944796759446625
"CC(C)[NH+](CC(=O)NC[C@H]1CCS(=O)(=O)C1)CC(F)(F)F
",-0.6071,0.7111417960009999,4.467115008085966
"C[NH2+]Cc1cnn(Cc2ccc([N+](=O)[O-])c(F)c2)c1
",0.6719,0.648680981125,3.1760535879367096
"COC(=O)c1ccc(C[NH+](C)C2CCS(=O)CC2)cc1
",0.399,0.836056589488,4.010843591585521
"C[C@H](Cc1ccco1)NC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
",4.5026,0.472976565997,2.691607003429596
"O=C1C=CC(=O)N1c1cccc(-c2nc3ccccc3[nH]2)c1
",2.6593,0.734745955999,2.270981530263679
"Cc1c(C[NH2+][C@H]2CCCOC2)cnn1C
",-0.02908,0.783527430896,4.3076916458950105
"Cc1ccc([O-])c(C[NH2+][C@@H]2CCCC[C@@H]2OC2CCCC2)[nH+]1
",1.21652,0.899475999716,5.241385238721675
"O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1
",3.3864,0.463847275899,2.190322390022798
"CC[C@@H](C)NC(=O)CSc1ccc2c(c1)OCCO2
",2.4646,0.841773308485,2.5348084247002856
"O=C(CSC1[NH+]=c2ccccc2=[NH+]1)N[C@H]1Nc2ccc([N+](=O)[O-])cc2S1
",-2.3568,0.356306848402,4.694750406536866
"COc1ccc(N[C@@H]2CCOC2=O)cc1NC(=O)c1cccc(F)c1
",2.814,0.810542219914,2.5414973190136614
"CCn1c(SCCS(C)(=O)=O)nnc1-c1ccco1
",1.6947,0.761671584692,2.419727027704488
"O=C(NCc1ccc(OCc2cccnc2)cc1)NCc1ccco1
",3.253,0.682484473765,1.9716826291080365
"CCCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C)c1ccc(Cl)s1
",3.3698,0.8833026409379999,2.951849442616954
"O[C@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1ccc(-c2ccccc2)s1
",3.1368,0.750390866118,3.6789483881060354
"Cc1ccc(C(F)(F)F)cc1N1CC[NH2+]C[C@@H]1C(C)C
",2.42182,0.8853143504440001,3.8632727124646418
"Brc1c[nH]c(-c2nc(-c3cccs3)no2)c1
",3.5557,0.767557674999,2.7631095228115057
"C=CCN(CC(=O)[O-])C(=O)c1sc(N)nc1C
",-0.58818,0.7373812487100001,3.179445043379017
"Cc1ccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4ccccc4F)cc3)[C@H]2C(=O)NC2CC2)cc1
",4.727119999999998,0.482285149306,3.0391707019710696
"CCOc1ccc(C(=O)N2CCC[C@@H]2Cn2nnc(-c3cccs3)n2)cc1
",3.1051,0.645609418688,2.831985410556795
"CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(OC)cc3)sc2c1
",3.116,0.639435854435,2.102258350501991
"COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",-0.6629999999999999,0.535294452735,4.253807911895313
"O=C([O-])[C@@H]1CNc2ccccc2C1
",0.0207,0.674558243628,3.238045939431304
"CC[C@@H](C)C[S@](=O)Cc1noc(C(C)C)n1
",2.4878,0.770380730619,3.8780966885022123
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(Cc2ccccn2)CC1
",2.8467,0.8172326726029999,2.4403369994036943
"N#Cc1ccc(NC2CCN(c3ccc(C#N)cn3)CC2)nc1
",2.30086,0.937184920466,2.4343115295754405
"CC(C)Cn1ncc(C(=O)N[C@H](C)c2ccc(NC(N)=O)cc2)c1C1CC1
",3.3981,0.6829910155619999,2.8153984714268194
"c1ccc2c(c1)CC(c1noc(C3C[NH2+]C3)n1)C2
",0.6126,0.854907921547,3.3404247148162973
"CC[C@@H](CCO)CNc1cc(C)ccc1N
",2.39772,0.647940939876,2.7130389588551034
"COc1ccc(SCC(=O)c2ccc(C)c(C)c2)cc1
",4.28704,0.580863917787,1.7038844767101193
"Cc1noc(C)c1CCC(=O)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2
",1.94674,0.814806162545,3.3840839359325567
"O=C(CSc1nncs1)N[C@H](c1ccccc1)c1ccccn1
",2.931,0.6915192680460001,2.732386509051564
"CC(C)(C#N)Sc1ccccc1
",3.08088,0.6402058309040001,2.6044856173518927
"Cc1cc(C)n(C[C@H](C)CNC(=O)C(=O)Nc2ccc(F)cc2F)n1
",2.16914,0.8143517016930001,2.7515619994036933
"COc1ccc2[nH]cc(C(=O)N3CC[C@H](NC(=O)c4ccccc4)C3)c2n1
",2.216,0.745084026066,2.7022100978461374
"CC1=NN(C)C(=O)[C@@H]1[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C
",2.8985,0.701599979022,4.134086667460114
"CCc1ccccc1NC(=O)c1c(C)nn(Cc2ccccc2)c1C
",4.36294,0.722006395911,1.881345277346739
"O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)C1CN(S(=O)(=O)c2ccc(F)cc2)C1
",0.9322,0.595490468411,2.2856300298697634
"CC(C)C[C@@H](C(N)=O)N1CC(=O)NC(=O)C1
",-1.1552,0.624499869595,3.1470526451687904
"O=C([O-])C1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
",1.7201,0.7868272548299999,2.7987747697504126
"CCN[C@@]1(C#N)CCC[C@H](N2CC[NH+](C)[C@H](C)C2)C1
",0.01968,0.7774387532639999,5.133842534433897
"CCCC(=O)N[C@H]1CCC[NH+](Cc2ccsc2)C1
",1.2117,0.8359933256209999,4.4269262165505
"CC[C@@H](C)CN(C)c1ccc(F)cc1C[NH+]1CCC(NC(C)=O)CC1
",1.9914,0.7932080746979999,4.0560111632832925
"C[C@H]1C[C@H](NC(=O)Cn2ccnc2)CN1c1ccccc1
",1.6667,0.936493105604,3.0425277789216882
"N#Cc1cc(NC(=O)NCCC(N)=O)ccc1OCC(F)(F)F
",1.4962799999999998,0.739376745903,2.309259127812544
"Cc1ccc2[nH]c(C)c(CC(=O)N[C@H](C)c3cnn(C)c3C)c2c1
",3.24656,0.761233685423,2.7985666441401467
"Nc1c2c(nc[n+]1CCO)Oc1cc(O)ccc1[C@H]2c1ccc(Cl)cc1
",2.5885,0.480722550702,3.3733456580961168
"COc1ccccc1Nc1nc(N)nc(CN(C)Cc2cnccn2)n1
",1.628,0.659835923763,2.478037489463661
"CCNC(=O)c1ccc(NC(=O)C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)cc1
",1.4892,0.83286012206,3.143493702133326
"O=C(NCCc1cccs1)c1cc2cccc([N+](=O)[O-])c2[nH]1
",3.1101,0.552703700275,2.3212398407032406
"O=C(CCn1nnc2ccccc2c1=O)NCC(F)(F)F
",0.8601,0.922456399858,2.1727590050475545
"Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)nc1
",4.17892,0.319203897677,2.9380208333821844
"COc1ccc(N/C([O-])=C(\C#N)C(=O)c2ccoc2)cc1
",1.67848,0.390901191903,2.8751121993109177
"Cc1ccc(Cn2c(CNC(=O)c3cccc(C)c3)nc3cccnc32)cc1
",4.02644,0.55630193054,2.016082758337875
"C[C@H]1CCc2[nH]c(=O)c(C(=O)N[C@@H]3CCCC[C@@H]3C)cc2C1
",2.8082,0.8764857968619999,3.3511964965440852
"CCC[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1nnn[n-]1
",1.408,0.866249371941,4.494499902183213
"CC1(C)CC[C@H](CN2CCN(S(C)(=O)=O)CC2)[C@H]1O
",0.3607,0.833361979053,3.3775055224576254
"C[C@@H](NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2)c1ccccc1F
",2.9347,0.609451850473,2.8604271866035336
"Cc1ncccc1CN1CCN2C(=O)C(=O)NC[C@@H]2C1
",-0.46738,0.7694431512600001,3.090836680075978
"CCOC(=O)CCCNC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.5004,0.544408295547,3.5540606096186633
"Cc1nccn1-c1cncc(N2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)n1
",1.67382,0.741003659151,4.480118497338122
"COc1ccc(-c2cnc3c(c2)CN(C(=O)c2ccc4c(c2)OCCO4)CC3)cc1OC
",3.7355,0.607771484543,2.3760580203115698
"CC(C)Nc1ncccc1C(=O)N[C@@H](C)c1nc(-c2cccc(F)c2)no1
",3.582,0.6728039388320001,2.8026347007735755
"CCN(CC)C(=O)CCC(=O)NNc1cccc(F)c1F
",2.0565,0.7610406608429999,2.2567675070718445
"COc1ccc(N/C=C2/C(=O)NC(=S)N(c3cccc4ccccc34)C2=O)c(OC)c1
",3.6007,0.3545156137830001,2.3766155917142857
"FC(F)(F)[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2ccnn21
",4.1968,0.821650442061,3.671069126102181
"c1ccc(C[C@@H]2C[NH+]3CCC2CC3)cc1
",1.1538,0.742985765813,4.815059465488963
"CC(C)[C@@H](NC(=O)c1cnc(-c2ccoc2)s1)C(=O)N1CCOCC1
",2.0163,0.882775200027,3.037277384019077
"O=S(=O)(c1cccnc1)N1CCC(O)(C(F)(F)F)CC1
",1.1595,0.900901807225,2.5925593851350275
"COc1cc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)cc(OC)c1OC
",2.017,0.696525862551,2.5862893138068728
"CCCOc1cccc(C(=O)Nc2ccc(C)cc2C(=O)NC)c1
",3.39572,0.837864502604,1.8077129417626927
"O=C(Nc1cccc(OCc2cccc(F)c2)c1)N[C@@H]1CCc2[nH]ncc2C1
",3.8068,0.610577700257,2.8274802215857733
"C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc([N+](=O)[O-])cc1
",3.954,0.355977682178,3.346310134914267
"CC[C@H]1CC[C@@](C#N)([C@H](O)C2CC2)C1
",2.47738,0.747342484999,4.279524784211018
"COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCC(C)C)CS[C@H]21
",2.4359,0.839513342531,3.3015422042500218
"Cc1ccc2[nH+]c(CN3CCN(S(=O)(=O)c4cc(C)sc4C)CC3)cn2c1
",2.24666,0.670477989931,3.42920814807284
"Cc1nc(-c2cnn(C)c2)sc1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",2.28842,0.7118540163510001,3.0240012138726198
"COc1ccc(-c2sc(C(=O)[O-])cc2C)c(OC)c1
",2.10422,0.8618793812309999,2.6646933222227425
"O=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCCCO2
",3.6501,0.57278111748,2.040337820712427
"O=S(=O)(c1cccc2cccnc12)N1CCCSC[C@@H]1C[NH+]1CCCC1
",1.4097,0.8637857906499999,4.0314967304235045
"CCO[C@@H]1CCCN(C(=O)Nc2ccn(CCCOC)n2)C1
",1.9524,0.7860480796070001,2.8785824720621602
"Cc1nc2ccccc2nc1NCCC(=O)NC1CCCCC1
",3.18912,0.8765132769,2.1072715754996665
"Cc1c(C(=O)Nc2ccc(CNS(C)(=O)=O)cc2)cnn1C(C)C
",2.07392,0.83757406739,2.23312700517345
"CC(C)(C)c1n[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
",1.4804,0.69098304772,2.4614074785462314
"COc1ncc(CNc2ccc(-n3ccnc3C)cc2)cn1
",2.5914200000000003,0.781456172961,2.342988020648296
"O=S1(=O)C[C@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@H](Cl)C1
",1.1766,0.555042542917,5.125429662764863
"C[C@H](Oc1ccccc1F)C(=O)NCC(=O)N1CCCC1
",1.3316,0.900969424598,2.3233422584962486
"CC(=O)C[C@@H]1CCCN1C(=O)c1ccc2c(c1)COC2
",2.3005,0.8500372653560001,2.8496634007237507
"COc1ccc(CCNC(=O)C2CN(S(C)(=O)=O)C2)cc1OC
",0.2539,0.7864308501899999,2.018773519872098
"Cc1cc(N(C)c2ccccc2)c([C@H](C)[NH3+])cc1F
",3.20492,0.887675132361,3.2322514227279
"O=C(Cc1cn2ccccc2n1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
",3.1682,0.648756361013,2.3241492754318944
"O=C([O-])c1cncc(Nc2cccnc2)n1
",-0.0213,0.795704572978,2.7981849301978308
"COc1ccc(N2C(=O)N=C([O-])/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1
",3.3110000000000004,0.740117129387,2.7800333356175067
"Cc1noc(C)c1[C@H](C)NC(=O)CCc1nncn1-c1ccccc1
",2.68214,0.742961414197,2.9792854013538563
"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)cc1
",4.94874,0.385434670053,2.464690973165167
"Cc1c(C(=O)N[C@H](COc2ccccc2F)c2ccccc2)cccc1[N+](=O)[O-]
",4.59242,0.448577641872,2.502541913641334
"N#C[C@H]1CN(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])CCO1
",-2.72882,0.6191813766350001,4.2020162861182815
"CCn1c(C(=O)N(C)[C@H](C)c2ccc([S@](C)=O)cc2)cc2ccccc21
",4.2318,0.649065360831,3.1788973806139627
"CC[C@@H]1Oc2ccc(NC(=O)c3cccc(OC)c3)cc2CN(Cc2cccc(OC)c2)C1=O
",4.6559,0.530577059959,2.7418349960148567
"C[C@@H](CS(C)(=O)=O)[NH+](C)Cc1c(O)ccc2ccccc12
",0.9932,0.878297651331,3.8908908638091932
"Cc1ccc([C@H]2C[NH2+]CC[C@]23CC(C)(C)OC3(C)C)cc1
",3.00962,0.8354505891159999,4.9485278451013
"C[C@@H]1OCC[C@H]1C(=O)N1CCC(COc2ccccc2)CC1
",2.729,0.854015472755,2.9784693733370595
"COc1cc(F)c([C@@H](C)NC(=O)Nc2cnn(C(C)(C)C)c2)cc1OC
",3.6771,0.82539534516,2.9176101428006014
"CCS[C@H]1CC[C@@H](NC(=O)N2CC=C(c3cccs3)CC2)C1
",4.221,0.856980217446,3.5617688925678275
"CC(=O)N1CCc2cc(S(=O)(=O)Oc3ccccc3Cl)ccc21
",3.0167,0.788739359494,2.165011167204604
"O=C(Nc1nc2c(s1)COCC2)c1c[nH]c2ccc([N+](=O)[O-])cc12
",2.8576,0.5564220621589999,2.6612394929532286
"O=C(NNc1cccc(Cl)c1)[C@H]1CCC[C@H](C(F)(F)F)C1
",4.1518,0.789675006678,3.0621197343941433
"CC(C)(C)OC(=O)N[C@H](C(N)=O)C1CCCCC1
",1.9453,0.8139130559860001,2.647143496911273
"O=C(CC1CCN(C(=O)N[C@H]2CCC[C@@H](C3CC3)C2)CC1)N1CCCC1
",3.3893,0.8179952860519999,3.054567226767809
"COCCN(C)C(=O)NCc1ccc(C(=O)N(C)C)cc1
",1.1762,0.86703339676,1.9664233775171895
"CCCc1nc([C@H](NC(=O)c2ccsc2)c2ccccc2)no1
",3.603,0.731938802596,2.8217105821251103
"CCN(C(=O)NCCC(C)C)[C@@H](C)c1ccc(F)cc1
",3.9643,0.811080608478,2.5419598919518207
"O=C1CSc2ccc(NC(=O)c3ccccc3-c3cncnc3)cc2N1
",3.4401,0.72997568874,2.3697746311640664
"CC[NH2+][C@H](c1ccn(CC(=O)N2CCOCC2)c1)C(C)C
",0.6273,0.8517802747840001,3.909233783919976
"CC1(C)CCC[C@H]1n1c(N)[nH+]c2ccccc21
",2.7888,0.799199510854,4.151966768144531
"C[C@@H](C(=O)N(C)[C@H](C)c1ccco1)c1cccs1
",3.6642,0.820430936358,3.2976553171422167
"CN(CC(=O)OCc1ccccc1F)S(=O)(=O)c1cccnc1
",1.5846,0.7543383292560001,2.106963330666142
"C[NH+]1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1
",1.8428,0.877360855396,3.692770245299666
"C[NH2+]Cc1csc(-c2ccc(OC)cc2)n1
",1.5119,0.8805119249619999,2.853774227856693
"Cc1csc([C@@H](C)NC(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)n1
",2.74812,0.8684189633380001,2.727461016563048
"COc1cccc([C@H](CNC(=O)/C=C/c2cccs2)[NH+]2CCCC2)c1
",2.3061,0.7481808114380001,3.920108153249848
"CCC(CC)[NH2+]C[C@@H]1Cc2ccccc2S1
",2.4554,0.8301973628579999,4.166921780381403
"C[C@H]1C[C@]1([NH3+])C(C)(C)c1ccccc1
",1.9847,0.7422635440530001,3.712392759586724
"C=CCSc1nnc(C2CCOCC2)n1N
",1.164,0.4919714146850001,2.8250133582914767
"CN1C(=O)C[C@H](NC(=O)[C@](C)(N)C(F)(F)F)C1=O
",-0.8604,0.6669311389370001,3.6327863940652927
"COc1ccc(N2C[C@@H](C(=O)Nc3nnc(-c4ccn(C(C)C)n4)o3)CC2=O)cc1
",2.5142,0.662807978057,3.009802443024067
"CC[C@H]([NH2+][C@H]1CCO[C@]2(CCSC2)C1)c1c(F)cccc1Cl
",3.5483,0.882035313019,5.229267734779998
"CCN(C(=O)Cn1c(N2CCCC2)nc(C)cc1=O)c1ccccc1
",2.20502,0.839617316925,2.2908599035655914
"CCOC(=O)[C@](C)(O)[C@@H](C)c1cccc2ccccc12
",3.2574,0.854785498092,2.970948022206075
"Cc1cc(C)n(CC(=O)NCc2cccc(OCC(F)F)n2)n1
",1.85524,0.849381650862,2.520030878743066
"COC(=O)c1nnsc1NC(=O)c1ccc(C(C)(C)C)cc1
",2.8745,0.87298683838,2.2145033571867567
"C=C(C)C[C@@H]([NH2+]C)c1ccc2ncccc2c1
",2.4353,0.798538950855,3.655198498913761
"Cc1ccc(NC(=O)C(=O)N/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)cc1
",2.24402,0.5885029728600001,2.3160015428418106
"CCc1n[nH]c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)n1
",2.8198,0.840690872268,3.1501839929031514
"CC(C)C[C@H](C(=O)NCC(=O)NC(C)(C)C)N1CCCCC1=O
",1.4445,0.7834086105660001,2.8610569674745285
"Cc1ccccc1CNC(=O)[C@H](C)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.40972,0.7833037446660001,2.7525571704092027
"CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C#N)Cc1ccc(C)cc1
",4.8766,0.523622805523,3.0576416188142117
"Cc1cc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)c(C)cc1Br
",2.62564,0.7742349741050001,3.122693669373507
"COc1ccc(OC)c([C@H](C)[NH2+]CCN2C(=O)CCC2=O)c1
",0.4772,0.758923823385,3.4970059993545397
"CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc[n+]([O-])c2)CC1
",3.6172,0.415538528422,3.1788505992684732
"CSc1nc(SC)c2c(C(N)=S)n[nH]c2n1
",1.4309,0.38199404824,3.3221149089147652
"O=C(NO[C@@H]1CCCCO1)C1=Cc2cc(F)ccc2OC1
",2.1759,0.8706238364579999,3.2091340810110487
"Cc1ccc([C@@H]([NH2+][C@@H](C)CO)C2CC2)cc1
",1.39032,0.7809886663760001,3.9738765063587738
"O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cccnc1
",4.3493,0.566785006465,2.1557180699393594
"Cc1c(C)c2ccc(OC[C@@H](O)CNc3cccc[nH+]3)cc2oc1=O
",2.07574,0.6734484198440001,3.714081284344103
"CCOC(=O)Nc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",3.3971,0.873540740873,2.8453172795087522
"Cc1cc(Br)cc(C)c1NC(=O)N[C@@H](C)c1c(C)noc1C
",4.55348,0.8004956873929999,2.9197568062025963
"CCOc1ccc(CC(=O)NC[C@@H](O)c2cccn2C)cc1
",1.8161,0.825442977048,2.6373567010589696
"COc1cccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c1
",2.8914,0.643644246705,2.1644712774054486
"Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3
",0.7873,0.7294542416769999,2.6972760380145875
"Cc1cc(NC(=O)N[C@H](C)Cc2c(Cl)cccc2Cl)nn1C
",3.78802,0.862216209997,2.804187966567653
"C[C@H]1CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N(C)CCc3ccncc3)c2)C1=O
",2.3622,0.7396863855600001,3.0242266994981053
"Cc1ccc(C)c([C@@H](O)C[NH+]2CCC(CC(=O)N(C)C(C)C)CC2)c1
",1.88864,0.8305152721950001,4.041498198498716
"Cn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1C1CC1
",1.5837,0.786127710059,2.4007304189774263
"CNS(=O)(=O)CC(=O)Nc1ccc2nc(C(C)C)sc2c1
",1.9074,0.8831147228569999,2.4243448350070675
"CN1CCO[C@@H](C[NH2+]Cc2csc(-c3ccccc3F)n2)C1
",1.3432,0.913217360293,3.722519697336885
"CCOc1ccc(NC(=O)N2CCC(CN3CCOCC3)CC2)cc1
",2.6614,0.886320575961,2.0027915944485084
"CC1=C(C(=O)CN2C(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C2=O)C[C@H](C)N1c1ccc(C)c(F)c1
",0.45102,0.607207576153,4.460113822071498
"CN(C)c1cccc(NC(=O)c2cccs2)c1
",3.0664,0.891674324098,1.8196156203020948
"CS[C@@H](C)C(=O)N1CCC(C(=O)N(C)C)CC1
",1.0647,0.7702142075480001,2.721640421990683
"NNC(=O)c1nnc2sc(-c3ccccc3Br)nn12
",1.2188,0.4205688237120001,2.7563720204475946
"CCn1cnnc1CCNS(=O)(=O)c1ccc(C)cc1C
",1.43584,0.884616474849,2.352658739795565
"COc1ccc(CCC(=O)N2CCCN(C(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)cc1
",3.8181,0.667551038337,2.3626279631317235
"O=C1NC(=O)C(F)(F)[C@@H](O)N1
",-1.2205,0.44478710709,3.924666044579225
"CCc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(OC)cc3)c2=O)cc1
",2.49666,0.688241804318,2.5037302321018067
"CC[NH+](CC(=O)Nc1c(C)cccc1C)Cc1cccnc1C
",2.05036,0.861368217847,3.576834670816268
"CCCN(CCC)C(=O)c1cccc(NC(=O)c2ccccc2)c1
",4.2011,0.796722995662,1.7156988673384357
"CCOc1cc2[nH+]ccc(Nc3ccc(C(=O)[O-])cc3)c2cc1OCC
",2.5584,0.704839118666,3.3285791776133493
"Cc1cccc(C)c1NC(=O)CNC(=O)C[C@@H]1Sc2ccccc2NC1=O
",2.86124,0.735373137374,2.6808796400448287
"COc1ccc(C2=CC[NH+]([C@H](C)c3nnc(C)o3)CC2)cc1
",1.81982,0.942043055147,4.195675863721674
"CC(C)NC(=O)CCNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@H](C)C1
",2.332,0.682924258097,2.9180021606806315
"C[C@H](SCc1ccccc1)C(=O)N/N=C/c1cccc2c1OCCO2
",3.2298,0.627666722865,2.8240086801202384
"C=CC[NH+](Cc1ncn(-c2ccccc2)n1)Cc1ccc(Cl)s1
",2.7533,0.664591786436,4.021882797968968
"O=C(Cc1ccc(F)cc1F)Nc1cccc(OCC(F)(F)F)c1
",4.0871,0.7984262156890001,2.014595741052954
"Cn1cc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1
",3.0491,0.856940222241,2.0431843896629385
"CCN(c1cccc(C)c1)c1[nH+]cnc(Nc2nc(C)c(C)s2)c1N
",3.76126,0.7067395852089999,3.451710576835984
"COc1ccc(CCC(=O)/C(C#N)=C(\[O-])NC(C)C)cc1F
",1.42948,0.4725541839720001,2.89813404819067
"COCC[C@@H](C)C(=O)N1CC[C@@](O)(C(F)(F)F)C1
",1.1847,0.843893304333,3.563117196029287
"CCC[NH2+]C[C@]1(c2cc(C)cc(C)c2)CC[C@@H]1C
",2.94454,0.762306325919,4.329528855603755
"Cc1ccc(F)cc1-c1nc(Cl)ncc1F
",3.38362,0.700485104173,2.256112111711968
"COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CC=CCC2)c1
",3.2373,0.8331339065119999,2.8590636628210646
"CC(=O)C[C@H]1CCCC[NH+]1CC(=O)N1CCCC1
",0.0253,0.789317992241,4.416273814879773
"Cc1ccc(NC(=O)N(Cc2ccco2)C[C@H]2CCCO2)cc1[N+](=O)[O-]
",3.70932,0.6086087214720001,2.7718930593435167
"COC[C@@H](O)CNC(=O)N[C@H](C)Cc1ccccc1Br
",1.6866,0.710025912955,2.895121448779502
"Cc1cc(C[NH+]2CCN(CC(=O)N[C@H]3CCCC[C@@H]3C)CC2)no1
",0.37842,0.8345277642810001,4.20280136403664
"O=C(NC[C@](O)(c1cccs1)C1CC1)C1(c2ccccc2)CCOCC1
",3.2103,0.807306035923,3.2649208680753268
"C[NH+](CCCOc1cccc(Cl)c1)C1CCN(C(N)=O)CC1
",1.1667,0.780546826724,3.6961318871631863
"CCOc1ccc(NC(=O)N(C)Cc2csc(Br)c2)cc1
",4.5732,0.801784867829,2.0954329294282577
"C[C@H](O)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
",1.9763,0.679521425966,3.1821511094664987
"CC(C)(C)n1cc(NC(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)cn1
",4.6735,0.573038708308,2.2076341522904563
"O=C([O-])c1ccccc1C(=O)OC[C@@H]1C[C@H]2CC[C@@H]1C2
",1.6431,0.788781904141,4.186665536882481
"Cc1cc(=O)oc2cc(OCC(=O)NC[C@H](O)c3ccccc3)ccc12
",2.33002,0.664987037152,2.5018088597593184
"C[C@]1(CNS(=O)(=O)c2cc(CO)ccc2Br)CCCO1
",1.7888,0.841438643907,3.170901104073033
"CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1
",2.4203,0.756060975326,2.9647582890045268
"Fc1cccc(CNc2ncnc3ccccc23)c1
",3.381,0.7620927635510001,1.7817942731948475
"NC(=O)c1cc(-c2csc(NC(=O)Cc3cccs3)n2)c[nH]1
",2.4798,0.668202309473,2.4895101703735705
"O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)Nc2ccccc21
",0.7136,0.731820118695,4.284132283390683
"C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2nnc3ccccn23)cc1
",2.2649,0.65229886892,2.7467363165376937
"O=C(c1cc(F)cc(Br)c1)N1CCCC[C@H]1CCO
",2.9653,0.916759146187,2.619422261178274
"C[NH+](C)[C@@H]1CCC[C@@H](NC(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)C1
",-0.3021,0.640356426254,4.084668625654704
"C#CCN(CC(=O)[O-])C(=O)N1CCC[C@@H]1C1CCCC1
",0.4461,0.7154075766410001,3.5977089762009062
"FC(F)(F)c1cccc(OCCN2CC[NH+](Cc3ccccc3)CC2)c1
",2.4849,0.846388216644,3.080114412540585
"Clc1cc(CN2CCN(c3ccccc3)CC2)cc(Cl)n1
",3.7106,0.780713090623,1.9646183997512097
"COC(=O)[C@@H]1CN(C(=O)c2ccc(OCC(F)F)nc2)C[C@@H]1C
",1.6066,0.7749514300120001,3.3224263454428176
"C[C@@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@H](c2ccc(F)cc2)O1
",1.4842,0.87952200845,3.3768566266553712
"COCCN1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2Br)CC1=O
",1.8052,0.831844323591,3.2182620073575148
"COc1ccc(NC(=O)NCC2CC[NH+](Cc3ccccc3)CC2)cc1OC
",2.3204,0.687480162299,2.9926178010729187
"CCNS(=O)(=O)C[C@@]1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br
",1.6945,0.800141155069,4.942291048186852
"N#CCN(CC#N)C[C@@H](O)COc1ccc(N)cc1
",0.35766,0.5532747732100001,3.0451418547922064
"COC(=O)c1cc(N)c(C(C)(C)C)c(N)c1
",1.9351,0.5651303860019999,2.374623522252648
"Cc1cc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)no1
",3.95232,0.580546690443,2.077997910516292
"Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccc2c(c1)OCO2
",2.8502400000000003,0.577396050944,2.583374260631574
"CCc1ccc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])cc1
",4.2102,0.344675957457,2.261918392440549
"Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCCc2c(F)cccc2F)cc1C
",3.01084,0.618589561391,2.3032016380136118
"CCn1cnc2sc(C(=O)Nc3ccc(C)c(Cl)c3)c(C)c2c1=O
",4.00044,0.739346740506,2.222059377416592
"Cc1nc2ccccc2n1CC(=O)N(C)CCC[NH3+]
",0.43512,0.866123028316,2.7551749232052143
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1sccc1-n1cnnn1
",1.6045,0.540936801716,2.429715747133832
"CC(C)[C@H](NC(=O)CC[NH3+])C(=O)[O-]
",-2.4909,0.527536771391,4.186540023725388
"Cc1cc(NC(=O)CCOc2cccc(Cl)c2)no1
",3.04402,0.903775701656,1.9597002255758
"C[C@@H](Cc1ccco1)[NH2+]C[C@H]1CCCN(S(C)(=O)=O)C1
",0.4456,0.846568795375,4.030586983245037
"Cc1ccc(NC(=O)N(C)CC[C@H](C)O)c(F)c1
",2.36872,0.866965586895,2.5619925353728132
"COc1ccc(C2=NO[C@H]([C@@H]3C=C(c4ccc5ccccc5c4)N=N3)N2)cc1
",4.3314,0.712155217541,3.7781337305302967
"COc1ccccc1CN(Cc1cccs1)S(=O)(=O)N1CCCCCC1
",3.8797,0.6928388766060001,2.2477187202328928
"COc1ccccc1-n1cc(-c2ccccc2)[nH]c1=S
",4.21049,0.7002874895640001,2.1125603577256555
"CCc1cnc2c(c1SCC(=O)OC)c(=O)n(C)c(=O)n2C
",0.4597,0.612795555564,2.5949713363262603
"NC(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1
",2.6507,0.725943835675,2.0608281217157707
"O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(Cn2cccn2)CC1
",3.846,0.8835050585519999,2.252396848310987
"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O
",4.3987,0.457430156109,2.5650204989340253
"O=C(C[NH+]1CCC(O)CC1)Nc1ccccc1[N+](=O)[O-]
",-0.4271,0.5344244583,3.4813004107760523
"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)C1=Cc2cc(OC)ccc2OC1
",1.8904,0.8391266319490001,3.056302793042417
"O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1ccc(Br)cc1
",3.8071,0.6215789286550001,2.1906872857214577
"Cc1nn(C)cc1C[NH2+]C[C@@]1(O)CCCN(CC2CCCCC2)C1=O
",0.72572,0.808481623333,3.8782030611588403
"COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)c2C)cc1
",4.57874,0.272323975678,2.4858088127515643
"COc1ccccc1NC(=O)[C@]1(C)Sc2ccccc2NC1=O
",3.1368,0.83817292943,2.670016571703844
"CCCCN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O
",3.2997,0.525447936205,2.539973356628474
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)N1C[C@H]2CCCC[C@@H]2C1
",3.94492,0.7872096445300001,3.060943122705948
"Cc1cn(C)c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc12
",0.82152,0.768635605961,2.4292396770872
"Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3cccc(Cl)c3C)sc2n1
",4.35886,0.6577576132540001,2.3728630461232285
"CCN(CCO)c1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",-0.0166,0.825853771252,3.3324903547053677
"O=C(c1ccncc1C#CCO)N1CC[C@@H](O)C1
",-0.3678,0.687410936477,2.9715157819791465
"CC[NH+]1CCC(N2CCO[C@H](CC(=O)[O-])C2)CC1
",-2.1056,0.664265331546,4.848617139445211
"CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1
",3.4534,0.745384900943,2.7566610506019344
"COc1ccccc1Cn1c([C@@H](C)O)nc2ccccc21
",3.1465,0.7884336030600001,2.343050537505375
"Cc1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)c1
",4.47792,0.5980875166699999,2.524307544662664
"COc1ccc(CC[C@H](C)[NH2+][C@H]2CCc3n[nH]cc3C2)cc1
",1.8603,0.860940185455,4.255130190644751
"Cc1[nH]c2ccccc2c1C1=CCN(C(=O)Nc2ccccn2)CC1
",4.19252,0.70981596802,2.4184967577783283
"Cc1nn(CC(=O)N(CC(=O)N(C)C)CC(F)(F)F)c(C)c1Cl
",1.63244,0.814167646133,2.612820607393651
"Cc1cccc(N2C(=O)S/C(=C\c3cccc(F)c3)C2=O)c1
",4.37502,0.739714506417,2.067262315003136
"O[C@@H](c1ccccc1)C1(C[NH2+]C2CCN(c3cccc[nH+]3)CC2)CC1
",1.5467,0.8466545250830001,4.607787816052798
"O=S(=O)(c1ccccc1NCc1ccccc1F)C(F)F
",3.4341,0.9001334482700001,2.04996988037912
"O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2F)c1
",2.9762,0.537795541772,2.3482689599827644
"COc1ccc(CCNC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1
",3.4694,0.632961532258,2.5540782767700208
"Cc1cc([C@](C)(O)CNCc2ccn(-c3ccccc3)n2)c(C)o1
",3.07944,0.722083792296,3.104686779886753
"CCCn1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1
",4.3157,0.641411418609,4.151232122923867
"Cc1ccc(C)c(CC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)c1
",3.60914,0.800244434124,3.618866788501728
"C[C@@H](OC(=O)[C@H]1CCCN1C(=O)C1CC1)c1ccc(Cl)s1
",3.4067,0.780157852703,3.1458531561448053
"CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1
",2.8315,0.685657270297,3.594568810648207
"Cc1ncc([C@@H](C)N[C@@H]2CCCN(c3cccnn3)C2)s1
",2.5611200000000003,0.938553576711,3.4190659882533403
"O=C(COc1ccccc1F)NNC(=O)c1ccccc1F
",1.8048,0.8525075684029999,1.7618719924224884
"CCCCSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2
",4.1005,0.324799549085,3.439247538658945
"N#Cc1cc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1F
",4.90988,0.753837597574,2.1276363329827763
"O=c1oc2ccc(F)cc2cc1S(=O)(=O)c1ccc(Br)cc1
",3.5274,0.620797881383,2.197934202079569
"C=CCN(CC=C)C(=O)CSC1=NC(=O)CC(N)=N1
",0.5637,0.73403778962,3.4842045648262925
"CCCCN(C(=O)N[C@@H]1CCC[C@H](C)C1)[C@H]1CCS(=O)(=O)C1
",2.5639,0.8404546626459999,3.4065912896938237
"CCCNc1ncccc1C[NH+]1C[C@@H](C)[C@@H](C)C1
",1.5742,0.835678777161,4.596153694527464
"C#CCN1CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1
",1.9066,0.480382959572,2.779893316860246
"Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H]1CCCN(CC(F)(F)F)C1=O
",0.9142,0.908687270231,4.451655019893366
"CCOc1cc(/C=C2\C(=O)N=C(N)N2C)cc(Br)c1O
",1.681,0.824333172593,2.842133744109386
"CCN(C)C(=O)N(CCO)Cc1ccccc1
",1.5526,0.850452266883,2.0982056980435018
"Cc1cc(NCCC[NH+](C)C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
",2.6130400000000003,0.663808015999,3.1759644229898294
"CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1
",3.6649,0.719665068425,1.7327490050475536
"Cc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)Nc1ccc(C)c(F)c1
",3.48556,0.420740049585,2.6220421501153237
"O=C(Nc1ccnn1C1CCCCC1)N[C@@H](CO)c1ccccc1
",3.2434,0.7755278535169999,2.6910947760082777
"COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@H]1c1ccc(Cl)cc1Cl
",3.32092,0.759718070593,3.4291648069812783
"Cc1csc(N(C(=O)CSCc2coc(-c3ccccc3)n2)c2ccccc2)n1
",5.7046199999999985,0.374815063264,2.5151919803447558
"COc1ncccc1CNC(=O)NC1CCC([NH+]2CCCCC2)CC1
",1.2694,0.7601084092810001,3.5039517630470325
"CCCSc1cc([C@@H](C)[NH2+]C)ccn1
",1.8379,0.758144065542,4.058430993889603
"C[C@H]1COC2(CCN(Cc3c(Cl)nc4ccccn34)CC2)O1
",2.7151,0.848293859205,3.7126439221023975
"CCCNC(=O)Nc1ccccc1C(C)C
",3.3415,0.787636213629,1.6907201536700107
"COC(=O)c1cccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)c1C
",3.61922,0.542132502432,2.1609817060937657
"CC1(C)CS/C(=N\c2ccccc2I)N1
",3.3937,0.78173307017,3.527500151770949
"Cc1ccnc(Oc2cccc(CO)c2)n1
",2.06962,0.8566050086570001,2.0825705489269275
"CN(CCS(C)(=O)=O)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-1.6539,0.735097526627,4.592569470065176
"COc1ccccc1N1CCN(C(=O)c2ccc(COC(C)C)cc2)CC1
",3.5826,0.762258044423,1.891882605194665
"CCc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)Nc3ccccc3C(=O)OC)c2s1
",3.855,0.394798647443,2.4561383393865786
"CCOc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2C)cc1
",3.99452,0.8071383231739999,1.721548598814005
"Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1
",4.28716,0.8145919469059999,1.8666320939308465
"C[C@H](CNS(=O)(=O)CCC(=O)[O-])c1ccccc1
",-0.1505,0.7699600485439999,3.026849423127913
"CCc1cccc(C)c1NC(=O)N1C[C@@H](O)C[C@@H]1C1CCCCC1
",4.10482,0.843309576137,3.0596400616561565
"N#Cc1ccccc1Oc1ccc(NCc2nnc(C3CCC3)o2)cc1F
",4.752280000000002,0.6492409961469999,2.451066790240389
"C[C@H]1SCCC[C@@]12C[NH+]=C(N)N2c1ccccc1Cl
",1.2096,0.82856420262,4.91690964918392
"O=C(CC1CCSCC1)NC[C@H]1CCCN(c2ncccn2)C1
",2.3425,0.896542201189,3.0273034773773544
"Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
",3.72972,0.415205335507,2.1919828239469834
"O=C(Nc1ccc(OC(F)F)cc1)C(=O)N1CCOCC1
",1.0853,0.859714018135,2.0687286269510743
"C[C@@H]1CCC[C@H](NS(=O)(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)[C@@H]1C
",0.7248,0.845195123423,3.48917593005156
"COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(N(C)C)cc1
",4.3487,0.711528429686,3.27150456125113
"CCn1c([C@H]2CCC[NH+]2CCCOC)nc2ccccc21
",1.8125,0.8278689105329999,4.2134402631587635
"COc1cc2c(cc1-c1c(C#N)c(N)nc3c1[C@@H]1CC[C@H](C3)N1)OCCO2
",2.33148,0.843964047179,4.429433933487738
"O=C(c1ccc(F)c(F)c1)N1C[C@@H](C[NH+]2CCC(CO)CC2)[C@@H](CO)C1
",-0.0675,0.701564974414,4.256725936989094
"CO[C@H](C)C(=O)Nc1c(F)cc(C)cc1I
",2.71212,0.857677863948,2.8659031946193405
"C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(CC#N)cc2)C1
",1.69228,0.893406649162,4.242295022574128
"CCOP(=O)(OCC)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1
",5.35538,0.470662861105,2.9520137779826623
"COc1ccc2c(C)c(C(=O)N3CCc4ccccc43)oc2c1
",3.95272,0.695037398475,2.0856306820647443
"Cc1ccccc1C[NH+]1CCC(NC(=O)N[C@H]2C[C@@H]2C)CC1
",1.24992,0.7791160417149999,4.169734176376761
"CCO[C@@H](CC)C(=O)Nc1cnc(-c2ccccc2)s1
",3.5637,0.863230228874,2.8275241294686904
"COC(=O)[C@H]1CCCCN1C[C@H](O)COc1cccc2ccccc12
",2.607,0.814906485974,2.7948095119423293
"Cc1cc(Cl)cc2sc(N(Cc3ccncc3)C(=O)Cc3ccccc3)nc12
",5.42902,0.429193605987,2.256915236970356
"Cc1sc(C2=NN=C(C(F)(F)F)C2)cc1S(=O)(=O)[N-]c1cccc(F)c1
",4.7008199999999984,0.662365866968,3.9385612337756872
"O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NCc1cccs1
",2.7685,0.932159670611,2.507181421702887
"O=C(CCn1cncn1)Nc1ccnn1Cc1ccc(Cl)cc1
",2.2051,0.7534493448690001,2.259285812009425
"C[C@H]([NH3+])[C@H](SC[C@H](O)CO)c1ccc(Br)s1
",1.2685,0.745579622069,4.483281987491163
"COc1ccccc1[C@@H]1CCCN1C(=O)c1ccc(C(=O)N(C)C)cc1
",3.3743,0.8312754392649999,2.3475658585916594
"COC(=O)c1ccc(C)c(NC(=O)/C=C/c2ccc3ccccc3n2)c1
",3.98172,0.552997458569,2.0643748117089835
"C[C@@H]1CCCC[NH+]1CCC1CC[NH+](Cc2ccc(CO)o2)CC1
",0.4142,0.725565571627,5.519125574571897
"c1ccc(COc2cccc(CN3CC[C@@H](CN4CCOCC4)C3)c2)nc1
",2.8147,0.7473813012980001,2.5898991182274655
"C=CCNC(=O)Nc1ccc(NC(=O)c2cccc3[nH]ccc23)cc1
",3.7277,0.520701563555,2.0678704669458727
"CN(Cc1ccccc1N1CCCC1)C(=O)c1ccncc1Cl
",3.6074,0.83770022133,2.1030474652815268
"Cn1nc(C(=O)N2CCC[C@H]3C[NH+](Cc4cc5ccccc5s4)CC[C@H]32)c2ccccc2c1=O
",2.8578,0.494204886413,4.243145276219776
"CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2(c3ccc(Br)cc3)CC2)c1
",3.8987,0.6718637874869999,2.284684381796442
"[NH3+]C[C@H]1CC[C@H](C(=O)Nc2cccc3c2CCCC3)O1
",1.2934,0.882737418044,3.597468036674366
"Cc1cnc(C(=O)NCCCc2ccccc2)cn1
",2.14762,0.835735629595,1.829939013454588
"CC(C)[NH2+][C@H]1C[C@@H](Cc2cc(CO)on2)C1(C)C
",1.0959,0.836510445386,4.6241013705174145
"COc1cccc([C@](C)(O)Cc2[nH+]ccn2C)c1
",1.298,0.8949882166390001,3.9168037276805037
"CC(C)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCS(=O)(=O)C1
",3.4902,0.7478083645810001,2.7461897615023196
"CCOC(=O)[C@@]1(CC)O[C@]12CC[C@H](C)C2
",2.2873,0.532891851103,4.529640830623905
"Cc1csc(S[C@H](C)C(=O)NC[C@H]2CCCO2)n1
",2.22732,0.845562152888,3.065426756056244
"CC[C@@H](CO)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12
",0.8461,0.584536936188,5.959468901756479
"Cc1cccc(NC(=O)C(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)c1Cl
",0.91282,0.713641087462,4.478911121913144
"Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1-c1ccc(C(N)=O)cc1
",2.38672,0.425836052923,2.6749699631267805
"N#CC1(C(=O)N[C@H]2CCc3ccccc32)CCCC1
",2.87408,0.875071010871,2.864955371087234
"Cc1ccc(NC(=O)CCc2cnn(C)c2C)cc1S(C)(=O)=O
",2.01174,0.910661385072,2.218406026075572
"N#CC1(NC(=O)COc2cccc(NC(=O)c3ccco3)c2)CCCCC1
",3.25338,0.802149722358,2.318834245861691
"CCOC(=O)CN1C(=O)CC2(CCCC2)CC1=O
",1.2589,0.5673798546,2.8662988046035807
"CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(C)cc1OCC
",2.63702,0.7912844144869999,2.9871036064707277
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)Cc1ccc(Br)cc1
",3.7301,0.8065321221100001,2.5883740707517884
"CCOC(=O)c1cc(Br)c(C)c(Br)c1
",3.69672,0.7548886063670001,2.0500951387066912
"CCCc1nnc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2C)s1
",3.32532,0.613772024118,2.3053315684657405
"CC(C)(O)CNC(=O)CCn1nc([O-])c2ccccc2c1=O
",-0.2527,0.8185241669,2.7540187418021422
"CCOC(=O)Cn1ccc(=O)c2cc(OCC)ccc21
",1.9633,0.7870084137119999,2.102891070116712
"Cc1csc(Sc2ccc(NC(=O)N[C@@H](C)CCCO)cc2)n1
",3.88522,0.684452631338,2.7778845006979256
"C=CC(=O)Oc1ccc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1
",2.6237,0.282039797722,3.168062471816444
"Cc1cscc1[C@@H](Cl)c1ccc2c(c1)C[C@@H](C)O2
",4.70812,0.6911488548,3.482939878228189
"Cc1nc2ccccc2n1CCCNc1ccc(C#N)cc1[N+](=O)[O-]
",3.6268,0.410465381615,2.2489626121246395
"O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H]1CCC[C@H](OCC(F)(F)F)C1
",3.6064,0.603180841448,3.0393783246513597
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",2.22382,0.814338627176,3.2170735452960155
"[NH3+]C1CCC(n2cc(C(=O)NC[C@@H]3COc4ccccc4C3)nn2)CC1
",0.9848,0.865685293351,3.54302264135468
"COc1cc(C(=O)/C=C/c2ccccc2C)ccc1O
",3.60532,0.663168675461,1.9139603008859432
"N#CCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
",3.3469800000000003,0.7810501081199999,1.9857848562455371
"C[C@@H](CNc1ncc(C(N)=O)cc1Cl)Nc1ccccc1
",2.7464,0.762326578052,2.629637956019064
"O=C1[C@H]([C@H](O)c2ccc(O)cc2)C(C(F)(F)F)=NN1c1ccccc1
",3.0069,0.884369048635,3.2729187928787846
"Cc1ccsc1CNC[C@@H]([NH3+])Cc1ccccc1
",1.99932,0.824298393361,3.1839318105207406
"CC(C)[C@H](C#N)OC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2C)c1
",2.98608,0.839233609875,3.3162301509159557
"CNS(=O)(=O)c1ccc(CCc2nc(-c3cccnn3)no2)cc1
",1.2199,0.7233595217509999,2.3980923357625947
"CS[C@@H]1CC[C@@H](NC(=O)c2cc(F)ccc2F)C1
",2.9787,0.906330461009,3.0337670094499085
"O=C(N[C@H]1CC[NH2+]C1)[C@H]1CC=CCC1
",-0.2054,0.608081980233,4.6368803717767735
"CC[C@@H](CSC)N(C)C(=O)N[C@H](C)c1c(F)cccc1Cl
",4.3231,0.805894023295,3.4376444786154385
"CC(=O)NCc1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1
",2.4341,0.617569991251,1.855856886723936
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1cccs1)[NH+](C)C
",2.8242,0.761078686153,3.746355240594864
"Cc1nccn1-c1cc(N2CCC(C(=O)N3CCC(C)CC3)CC2)ncn1
",2.44562,0.832140719324,2.5082460801812156
"O[C@H]1CCCc2c1cnn2-c1ccccc1
",2.242,0.792090251155,2.6294944267914233
"CCOC(=O)c1c(NC(=O)CCl)sc(C(=O)Nc2ccc(C)cc2C)c1C
",4.27966,0.528936722483,2.1880928743775367
"C[C@H](O)C[C@@H]1CCCCN1S(=O)(=O)CCc1ccccn1
",1.5793,0.87333837314,3.1943447579970736
"CCCS(=O)(=O)CC(=O)N[C@@H](C)c1c(C)noc1C
",1.29344,0.86142599534,3.1166132452131063
"Cc1ccc(OCCNC(=O)N2CCC(OCc3ccccc3)CC2)cc1
",3.76462,0.7348996456360001,1.953954004681252
"C[C@@H](c1ccco1)N(C(=O)Nc1cccc(N2CCCCC2)c1)C1CC1
",5.0274,0.786370826596,2.7895380988445577
"O=S(=O)(c1ccccc1Cl)N1CCN(C2CCSCC2)CC1
",2.5419,0.828674938225,2.3068618187252192
"Cc1ccccc1-c1cccc(CN2CCn3c(nnc3C(F)(F)F)C2)c1
",4.288119999999998,0.659664714111,2.3348929948050543
"CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC(=O)O2)c2cccs2)cc1
",3.7827,0.8155112204449999,3.0838830480814963
"CCN(C(=O)c1cn(Cc2ccccn2)nn1)c1ccccc1C
",2.69652,0.721425884041,2.3214368173679443
"Fc1ccccc1[C@H](CBr)CCCOc1ccccc1
",5.1634,0.481385402369,2.4742753649845355
"CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)C[C@H](O)c2cccc(F)c2)C1
",2.7649,0.8539962077609999,2.9669826460527484
"CC(=O)Nc1nc(CC(=O)NCc2cccnc2)cs1
",1.3554,0.879910652761,2.0507473743388065
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCC(=O)N(C)CC(F)(F)F)CC1
",0.5169,0.806167592371,3.213556190264007
"C[C@@H](CO)CSCc1nnc(-c2ccc(Br)o2)o1
",2.9537,0.8680092378740001,3.2303031122958883
"O=C(NCc1ccc(F)cc1)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
",1.8338,0.5985492270130001,2.5781127221700366
"C=C1c2ccccc2C(=O)N1CCC(=O)N(CC1CC1)c1ccccc1
",3.9464,0.7675829590809999,2.3007642087983804
"O[C@H](C[C@H]1CCC[NH+]1Cc1cnc(-c2cccs2)s1)c1ccco1
",3.1356,0.6996397646960001,4.724598425785398
"CN1CCc2nc(NC(=O)c3cccc(OCc4ccccc4)c3)sc2C1
",3.9623,0.703902700207,2.0925452412927434
"CCOC(=O)Cc1cc(=O)oc2cc3c(cc12)CCC(C)(C)O3
",3.0022,0.636414968935,2.5812763114353707
"CCc1cccc(NC(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c1
",2.7667200000000003,0.556385121753,2.4127164943823995
"COC(CNC(=S)Nc1ccccc1)OC
",1.5919,0.609534142313,2.04628078304064
"CCCOC[C@@H]([NH3+])C(C)(C)N(C)C
",0.3637,0.626680126792,4.0780533104386745
"O=C1c2ccccc2C(=O)c2sc3c(Cl)c(=O)n(-c4ccccc4)c-3nc21
",3.8276,0.421007990539,2.5970168709289307
"O=C(NCc1cccs1)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
",2.5126,0.6585048051,2.3147220745771917
"Cc1cccc(C)c1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
",5.14264,0.283933113656,2.5254378237405763
"O=C(Nc1ccc(F)cc1)[C@@H]([NH2+]C1CCCCC1)c1ccccc1
",3.4016,0.851170676647,3.2007776331511355
"CC(C)c1cc(C(=O)NCC(=O)Nc2ccccc2)nn1C
",1.912,0.890673958127,2.1159331932523298
"CCOC(=O)c1sc2nc(SCC(=O)N3CCCc4ccccc43)n(N)c(=O)c2c1C
",2.7284200000000003,0.269706886935,2.5620782394114165
"O=C(C[C@@H](O)c1ccccc1)NCc1ccc(-c2cccnc2)cc1
",3.4885,0.710099886189,2.3235119467166547
"CCCc1cc(NC(=O)c2ccc3c(c2)NC(=O)CN3CC)n[nH]1
",2.3929,0.786672902489,2.613485518922145
"c1ccc(Cn2ccc(-c3cccc(-c4cncc5ccccc45)c3)n2)nc1
",5.2086,0.424319553566,2.2791383138934336
"Cc1ccc(OC2C[C@H](C)C[C@@H](C)C2)c(C[NH2+]C(C)C)n1
",3.0653200000000003,0.894577732657,4.12476429672836
"c1cn(C[C@H]2CCC[NH+](Cc3ccoc3)C2)nn1
",0.3662,0.8675917088130001,4.8562730607319615
"CCOC(=O)[C@]1(N)CC[C@@H](Sc2nnc(N(C)C)s2)C1
",1.5093,0.8324239596590001,3.90344368654174
"CC(C)(CNC(=O)c1ccnc(OC2CCC2)c1)N1CCS(=O)CC1
",1.5856,0.8362087320620001,2.9318804669458736
"CCCNC(=O)C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1OC
",1.481,0.664906909489,4.4085987288552815
"COc1cc([C@H](C)NC(=O)N2CC[C@H](C)C2)cc(OC)c1OC
",2.8248,0.8992751052399999,2.796734037750509
"C[C@H](CNC(=O)N(C)C[C@H]1CCC[NH+](C)C1)Sc1ccccc1
",1.7333,0.782476754489,4.338647453274089
"O=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)N1CCOCC1
",1.8329,0.928381105219,2.6419204662708147
"N#CCN(C(=O)c1cc(Br)ccc1Cl)C1CC1
",3.23068,0.791591300265,2.28915587949942
"O=C(/C=C/c1ccc(Cl)cc1)OCC1CC1
",3.3064,0.581946642531,1.90688078304064
"Clc1cccc(N2CCCC2)c1C[NH2+][C@H]1CCc2[nH]ncc2C1
",2.2842,0.904395157015,3.893079042988215
"Cc1cc(C(=O)NCC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c(C)o1
",2.2294400000000003,0.639649884454,2.32611937898219
"CCc1nc(CC(=O)O[C@@H](C)[C@H]2CCCO2)cs1
",2.3587,0.770602936572,3.4096855795856555
"O=C(c1cnc([C@H]2CCCO2)s1)N1CCOc2c(Cl)cccc21
",3.6872,0.8058064621559999,3.2668912939505983
"CCC(=O)N1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)[O-])C1
",1.6468200000000002,0.808938245166,3.664865452268336
"S=c1n(CN2CCOCC2)cnn1CN1CCOCC1
",-0.006509999999999999,0.7502476488750001,2.75053795966784
"C[NH2+][C@H]1CCC[C@@H]1CCOC1CCOCC1
",0.934,0.770916942721,4.2849932895755565
"C[C@H]1CCCCC[C@@H]1[NH2+]Cc1cc(C(=O)[O-])cs1
",1.1438,0.8424649210420001,4.705213181395608
"O=C(COc1ccccc1F)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1
",1.3730000000000002,0.635648905924,2.0482631207320985
"C[NH+]1CCCC[C@@H]1CNC(=O)C[C@@H]1CSCC[NH2+]1
",-1.7613,0.603289228338,5.9449629879489745
"CC(C)C(=O)Nc1ccc(NC(=O)NC[C@@H](C)C[NH+]2CCCCC2)cc1
",2.1075,0.602824406085,3.6287713380437165
"Cc1ccc(CC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)cc1
",2.54332,0.945077158128,2.563599293597335
"COCC(=O)N(Cc1cccs1)Cc1cc2cc(C)ccc2n2nnnc12
",2.82262,0.5100485476259999,2.639921228110211
"Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CN2C(=O)CNC2=O)c1
",2.50102,0.761800263172,2.2790333356175068
"CCCc1cc(NC(=O)CCC(F)(F)F)n(C)n1
",2.6536,0.884099960208,2.4830308106073
"COc1ccccc1[C@H]1Nc2c(C)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]12
",4.73832,0.4773639725,3.476144485274298
"COc1ccc(CN(C)C(=O)COc2ccc(C)cc2)cc1
",3.04102,0.813442797113,1.6247526375837786
"COc1cc(OC)c(/C=C(/C)C[NH2+]C2CC2)c(OC)c1
",1.8415,0.833014368514,3.3568134177690583
"CCc1nn(C)cc1NC(=O)NC[C@@H]1CCN(c2ccccc2)C1
",2.6305,0.8843962637489999,2.8219806909628886
"O=C1NC([S-])=N/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1
",1.7591,0.407516262279,3.2706494117773275
"COc1ccc2[nH]c(C(=O)N(Cc3ccccn3)Cc3ccccn3)cc2c1
",3.8091,0.541569766287,2.3105921600472783
"CN[C@@]1(C(=O)OC)CSCCC1(C)C
",1.2807,0.7153571245170001,4.056638958066799
"Cc1cc([C@@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)n[nH]1
",1.99322,0.923708431065,3.3147415114754266
"CC[NH2+]CC(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1
",1.0805,0.866105562808,2.734740726913804
"O=C(C[NH+]1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)OC[C@@H]1CCCO1
",-0.4715,0.659279489908,3.99698282760542
"CCCOc1cccc(C(=O)Oc2ccc(-n3cnnn3)cc2)c1
",2.6703,0.510178943407,2.0457196171768324
"COc1ccc([C@H](NC(=O)c2cc(C)no2)C2CCOCC2)cc1
",2.88932,0.904984966888,2.7747452394578715
"CCCOc1cccc([C@@H](O)[C@]2(C#N)CCC[C@H](C)C2)c1
",4.22888,0.846089255565,3.644466450667237
"CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC
",4.96194,0.404279519377,2.9013360864192985
"C[C@H]1C[C@H]1C(=O)N1CCN(CC(=O)N2CCC(c3ccccc3)=N2)CC1
",1.4232,0.830252360794,3.05701255732914
"C[C@@H]1CC[NH+](CC[C@@H]2CCC[C@@H]2[NH3+])C1
",-0.2882,0.646438278805,6.223981360926626
"CC[C@](C)(NC(=O)Nc1ccc(Cl)cc1)C(=O)[O-]
",1.3801,0.875614836497,2.8807108046035808
"C[C@H](CN1CCOCC1)[NH+]1CC=C(c2ccc(O)cc2)CC1
",0.7849,0.8774772370280001,4.1199938925678286
"CCC[NH2+]Cc1cncc(N2CCC(C)(CC)CC2)n1
",1.9665,0.813074683607,3.690610532233544
"O=C(Nc1cc(Cl)ccc1Cl)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
",5.4307,0.430912054679,2.5910204770767797
"O=S(=O)(N[C@H](Cc1ccccc1)C1CC1)c1ccccc1
",2.9862,0.882344599561,2.2904051528899902
"O=C([C@@H]1CCCS1)N1CCC2(CC1)OCCO2
",1.2475,0.716805508994,3.763738262140812
"C[NH2+][C@H](c1cc(Cl)ccc1OC)[C@H](C)c1ccncc1
",2.7816,0.914410441382,3.6645465986296517
"O=C(Cc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1F
",2.8571,0.478464247571,2.022723364435425
"CCOc1ncnc(N2CCCC[C@@H]2CCO)c1N
",1.1988,0.842914567202,2.991877655469516
"O=C(C[NH2+][C@@H]1CCCC[C@H]1C1CCCCC1)NC1CC1
",1.9675,0.798197301038,3.921515782032456
"C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)[C@H](C)CO1
",2.1607,0.7808114636769999,3.2282298358299784
"Cc1oc(C)c([C@@H]([NH3+])c2ccc(Br)c3ccccc23)c1C
",4.45186,0.7007059422600002,3.3683419168157185
"COc1ccc([C@H]2OCCC[C@H]2C[NH2+]C(C)(C)C)cc1Cl
",3.1782,0.913134871937,3.832696392219076
"COc1csc(C(=O)Nc2ccc(Br)nc2C)c1
",3.47492,0.859210480006,2.526359118299608
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1ccc(F)cc1)CC2)c1ccccn1
",2.6765,0.700483187345,2.3189552369703548
"O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(F)cc1F
",3.1789,0.796616214102,1.7774621954940348
"O=C(COc1ccccc1Cl)NNC(=O)CC1CCCC1
",2.4465,0.8206115731270001,1.9364674665860149
"Cc1ccc2ncc(NC(=O)c3ccc(Cl)cc3)c(=O)n2c1
",2.90862,0.7842545657559999,2.0448315457723663
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",0.0075200000000000015,0.563737026349,3.698256430950901
"CC(C)(C)NC(=O)c1cccc(C(=O)Nc2cccc(O)c2)c1
",3.1728,0.8026374612430001,1.8264232894573509
"CC[C@@]1(C)C[NH2+][C@H](C)CN1C[C@@H]1Cc2ccccc2S1
",2.1396,0.923729904395,4.758047443303028
"CC[NH+]1CCN(C(=O)CSc2ccc(C)cc2)CC1
",0.8341200000000001,0.839195071864,3.3457284307040043
"COCCNS(=O)(=O)c1csc2ccc(Cl)cc12
",2.4794,0.862767558606,2.3510308106072997
"COc1ccc(CN(C)C(=O)CCC(C)(C)C)cc1
",3.4799,0.7957852807279999,1.8910236041580009
"N#Cc1c(/N=C/c2ccc(O)cc2O)oc(-c2ccco2)c1-c1ccco1
",4.833080000000002,0.481384600919,3.030338387873525
"CCS(=O)(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)OC
",1.4761,0.811396874188,2.923343531507399
"Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2Br)cc1
",3.1741200000000003,0.54538734317,2.310105728753019
"COC[C@@H](C)CC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1C1CC1
",0.08900000000000001,0.710599281496,4.183698524277261
"O=C(N[C@@]1(C(F)(F)F)C(=O)N=C2C1=C([O-])NC(=O)N2Cc1ccccc1Cl)c1cccnc1
",1.5019,0.69494815618,3.747527548270142
"CO[C@H]1CN(C(=O)COc2cccc(C)c2C)CC[C@H]1[NH3+]
",0.54004,0.8981710605299998,3.4639207954021005
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(C)[C@H](C)[C@@H](C)c1ccc(Cl)cc1
",4.50914,0.786508267252,3.6164993986812606
"COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)OC)c1
",2.1294,0.8099107558859999,2.001047489304705
"Cc1ccc2cc(C)c3nnc(SCC(=O)N(C(C)C)C(C)C)n3c2c1C
",4.54526,0.579264608508,2.725974223165736
"CC(C)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1
",1.1066,0.83939287695,2.9328219994036933
"COc1ccccc1N1CCN(C(=O)Cc2c(C)nc(S[C@@H](C)c3ccccc3)[nH]c2=O)CC1
",3.83152,0.39798387208,2.924334440899868
"Cc1c(OC(=O)c2cccnc2)ccc2c1O/C(=C\c1ccncc1)C2=O
",3.62042,0.393821836646,2.5208727074001533
"C[C@@H](C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)n1cccn1
",2.4828,0.915320140058,3.220729792130287
"Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(C2[NH+]=c3ccccc3=[NH+]2)c1
",-1.57476,0.390001450733,3.5973021651408583
"COc1cc(OC)cc(C(=O)Nc2ccc([C@@H]3C=c4cc(Cl)ccc4=[NH+]3)cc2)c1
",1.8451,0.682694177907,3.40881229271862
"COc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1
",2.97082,0.871193341752,2.3310667589507084
"Cc1occc1C(=O)Nc1ccnc2ccc(Br)cc12
",4.15102,0.7377761555589999,2.1182947427598577
"O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.9836,0.519553204168,2.800494509274296
"CCc1nc(CC(=O)N2CCC(n3cc[nH+]c3)CC2)cs1
",1.7273,0.870207517501,3.463809572512876
"Cc1cnn(-c2ccc(C(=O)OC3(C4CC4)CC3)cc2)c1
",3.28012,0.794655632939,2.512460308828519
"Cc1nn(C(C)C)c(C)c1S(=O)(=O)[N-]c1ncc(Cl)cc1Cl
",4.1767400000000015,0.785488435555,3.525844577345908
"COc1cc2nc(C)n(CCNC(=O)c3cccc4[nH]ccc34)c(=O)c2cc1OC
",2.63342,0.511282518076,2.3334333087562893
"COC(=O)N(C)CC1CC[NH2+]CC1
",-0.342,0.665597205827,4.04275513462421
"CC(C)N(CCS(C)(=O)=O)C(=O)[C@@H]1COc2ccc(F)cc2C1
",1.6584,0.822374333503,3.0030019009651525
"CCc1ccc(OCC(=O)NCc2cccc(Cl)c2)cc1
",3.5976,0.8630932817820001,1.5933390050475555
"C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(C[C@H](O)c2ccc(Cl)cc2)C1=O
",2.6553,0.747782101436,3.1500280161440264
"COc1cccc(Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)c1
",3.52832,0.555239038007,2.1788202586944294
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NCCc1nc2ccccc2[nH]1
",3.62132,0.480599807197,2.13381107536738
"O=C(NC[C@@H]1CN2CCCC[C@H]2CO1)N1CCC(CN2CCOCC2)CC1
",0.9935,0.799606848354,3.2809275068344768
"C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccco2)c1
",1.6537,0.8746056363920001,2.482958613913265
"Cc1cc(C)n(-c2ccc(C(=O)N(CCC#N)CCC#N)cc2)n1
",2.7587,0.8138714070849999,2.391551518111717
"Cc1ccccc1NC(=O)Cn1cc(I)c(=O)c(I)c1
",3.00462,0.661208498526,2.487101249936892
"Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)CC2)n1
",1.88152,0.892019069744,3.294918951127213
"Cc1nc(C)n(-c2ccc(C(=O)NC[C@H](C)[NH+]3CCC(C)CC3)cc2)n1
",1.31724,0.8587184326360001,3.824244889150143
"Cc1noc(C)c1[C@@H](C)NS(=O)(=O)c1c[nH]c(=O)c(Cl)c1
",1.67264,0.8934835076279999,3.189998339703176
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)NCCc1cccs1
",1.2438,0.767451901099,3.014411706469692
"O=[N+]([O-])c1ccc(O)cc1C[NH+]1CCC[C@H]1C[C@H](O)c1ccc(F)cc1
",2.1105,0.545298990132,4.343429941102166
"CC(C)N(Cc1cccc(-c2cnn(C)c2)c1)CC(F)F
",3.5626,0.792110289201,2.472511524941453
"Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N[C@H](C)CCc1ccccc1
",4.7225199999999985,0.467912595352,2.6946248490156397
"COc1cc(C[NH+]2CC[C@@H](Oc3cccnc3)C2)cc2c1OCCO2
",1.0976,0.8926672005949999,4.160976091983908
"CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)N2CCO[C@@H](C#N)C2)c1
",2.17488,0.901951412374,3.0296483009448805
"CCC[NH+](CC1CC[NH2+]CC1)[C@@H]1CC[C@H](CC)C1
",0.8334,0.7118544611300001,5.9471331062921715
"C[C@@H](CNC(=O)CC1([NH3+])CCC1)C[NH+]1CCCC1
",-1.0279,0.586998492354,5.182909881526658
"COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccn2)cc1F
",2.88784,0.564142582406,3.4043343237167476
"CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1
",4.2835,0.393752824274,3.10523940167728
"CCc1ccsc1C(=O)N1C[C@@H]([NH3+])C[C@@H](C)C1
",1.403,0.859678062192,3.9012105777371766
"CC(C)CC1=NN(C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)C1
",3.3246,0.847933220152,3.025206526112613
"Cc1cc(OC[C@@H]2CN(C(=O)c3ccc4snnc4c3)CCO2)ccc1Cl
",3.57312,0.649604041331,2.9625231155976164
"CC[NH+](CC)C(C)(C)[C@@H](O)c1ccc(F)cc1
",1.5624,0.809271789064,3.812477345067608
"Cc1ccc(CNC(=O)[C@H](C)C2CCN(C(=O)[C@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1
",0.7024199999999999,0.734161021213,3.91003575559186
"CCN(CC)c1c(S(=O)(=O)c2ccccc2)cnc2cc(OC)c(OC)cc12
",3.931,0.578390046537,2.3659181955502357
"CN(c1ccc2sc(C(=O)N3CCOCC3)cc2c1)S(C)(=O)=O
",1.7695,0.848660235768,2.408060926819987
"C[C@]12CC[C@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]13CC[C@@H]2[C@@H]1CC(=O)O[C@@H]1O3
",2.1355,0.579704047368,5.880705986492858
"COC(=O)C[C@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1c(O)n[nH]c1C
",2.39562,0.604548394645,3.6646922339636405
"Cc1c(C[NH+]2CCCC[C@@H]2c2cccn2C)c(=O)n(-c2ccccc2)n1C
",2.13302,0.7583159731710001,4.207084262578734
"COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
",3.9749,0.8928554411830001,1.6659661466002085
"CCn1cnnc1CNC(=O)NC[C@@H]1CCOC1
",0.1337,0.8019596850740001,3.022757254307722
"Cc1nnc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)s1
",5.1596199999999985,0.508424632109,2.4189608515612595
"Cc1cccc(C)c1OC(=O)[C@@H]1CCO[C@@H]1C
",2.63384,0.5807070425509999,3.17081417839184
"COc1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)c3c(c2=O)CCCC3)cc1
",4.30582,0.643797393651,2.6780768794168597
"CC(C)c1n[nH]c2c1[C@@H](c1ccc(F)c(Br)c1)C(C#N)=C(N)O2
",3.65288,0.8142202045620001,3.5637571296074797
"Cc1cccc(CS[C@@H]2CC[C@]([NH3+])(C(=O)[O-])C2)c1
",0.51132,0.879564627527,4.218344240219139
"O=C(CSc1ncc2ccccn12)N1CCc2sccc2C1
",3.0728,0.684879015014,2.5875056057074683
"CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@H]2c1ccccc1[N+](=O)[O-]
",5.3436,0.448528086215,3.0766337552412613
"COc1ccc(C[NH2+]C(C)(C)C)cc1OCc1nccs1
",2.5926,0.889811372822,3.0814926425964453
"CNc1cccc(CN2CC[C@@H]([NH+](C)C)C2)[nH+]1
",-0.7388,0.754416483274,5.3059109989137605
"O=C1CN(C(=O)COC(=O)c2ccncc2)c2ccccc2N1
",1.2237,0.871482782375,2.1628964163304776
"Cc1cc(N2CCCCC2)cc(=O)o1
",1.93852,0.686960064398,2.2082817395382914
"CCS[C@@H]1CCCC[C@H]1NC(=O)NCCS(=O)(=O)c1ccccc1
",2.8238,0.768602253101,3.154235763013623
"Cc1ccc(N2CN(CCC[NH+](C)C)C[NH+]=C2c2ccccc2)cc1C
",0.40244,0.803942704296,3.7765097389439095
"Cc1cc(=O)oc2cc(N/C=C(/C#N)c3nc(-c4ccc5c(c4)OCO5)cs3)ccc12
",4.9302,0.347273412078,2.7496667805254753
"O=C(c1cc2sccc2s1)N1CC[NH2+]CC1
",0.982,0.819605001931,3.7937671332861385
"c1ccc(-n2cccc2C[NH+](Cc2ccsc2)C[C@@H]2CCCO2)nc1
",2.6979,0.704218589156,4.188781588865407
"OCC[NH+](Cc1ccccc1)Cc1ccccc1
",1.264,0.792211009506,3.0266055566160084
"Cc1cc(C)c(C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C2)c(=O)[nH]1
",2.3670400000000003,0.8443982627779999,3.2386515612159688
"C[C@H]1C[C@@H]([NH3+])CN(S(=O)(=O)c2ccc3c(c2)CCC3)C1
",0.8163,0.8916497864700001,3.555132312915365
"CO[C@H](C)C(=O)N(Cc1ccccn1)c1ccc(F)cc1
",2.7888,0.8441731933300001,2.5825492989134577
"Cc1ccc(N2C(=O)C[C@H](Nc3ccc(OC(F)F)cc3)C2=O)cc1
",3.3404199999999995,0.8283565175800001,2.5437035378652317
"O=C(Nc1nnc(C2CC2)s1)N[C@@H](c1ccc(F)cc1)C1CCCC1
",4.6076,0.782074606048,2.8020273840190786
"CCCCC(=O)OCc1ccco1
",2.513,0.65574372287,1.9162692718383492
"C/C=N/OC(=O)NC(CC)(C(F)(F)F)C(F)(F)F
",2.9917,0.369941481468,3.5582646567611462
"C[C@H]1CC[C@@]2(CO)C(C(=O)[O-])=C[C@@H](O)C[C@@H]2[C@@]1(C)CCc1ccoc1
",1.6842,0.8520078884319999,4.909607816975399
"CCc1c(N)nnn1C[C@@H]1CSc2ccccc21
",2.3122,0.921161252912,3.4766554791597946
"CSC[C@H](CCO)NC(=O)Nc1ccc2c(c1)CCO2
",1.857,0.7540360390909999,2.9199605667156536
"CCC(CC)(NC(=O)C[C@@H]1CCC[NH2+]C1)C(=O)[O-]
",-1.2252,0.658308691481,4.7465699882770505
"COc1ccccc1N1CC[C@H](N[C@@H](C)c2ccccn2)C1=O
",2.5463,0.920076662102,2.9341671046835764
"C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(F)c(Cl)c1
",4.0242,0.7224834701010001,2.6824315458162697
"CC(C)n1c(SCc2nnc3n(C)c(=O)c4sccc4n23)nc2ccccc2c1=O
",3.2258,0.31136293765,2.7384153902042545
"CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)OC
",0.9487,0.8398739171140001,2.6613667695783856
"C/C=C(/C)C(=O)O[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](O)[C@@]3(C)CC=C(C(C)C)C[C@@H]23)O[C@H](C)[C@H](O)[C@H]1O
",3.2597,0.319105178888,5.13107758385966
"COc1ccc2oc(=O)c(C(=O)O[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)cc2c1
",4.1732,0.586009155608,4.10249775322191
"Cc1ccc(-n2ncc(C(=O)Nc3cccc(N4CCCC4=O)c3)c2C(C)C)cc1
",4.68322,0.64371785767,2.241009417353576
"C[C@@H](NC(=O)N1CC[NH+]2CCCC[C@H]2C1)C(=O)[O-]
",-2.4126,0.610379154515,5.337842798599863
"C[C@@H]1CCCCC[C@@H]1Nc1cccc(F)c1C#N
",4.07808,0.768502289826,2.8688330908978728
"O=C(Cc1csc(-c2cccc(Br)c2)n1)NC1CC1
",3.3937,0.910851533967,2.0522463794219536
"O=c1[nH]c(-c2ccc(F)cc2)nc2ccsc12
",2.7907,0.7128571645819999,2.2099758440069603
"CCC[C@@H]1CN(Cc2ccc(OCC)cc2)CC[NH2+]1
",1.633,0.852278896218,3.4712583081501687
"OCCCCC[NH2+]Cc1ccc(Cl)c(Cl)c1
",2.2194,0.728991818707,3.240080783040641
"CC[C@H]1CCC[C@H](NC(=O)CC[S@@](=O)c2ccc3c(c2)OCCO3)C1
",3.0405,0.8320417056280001,3.54497660878459
"COc1ccc(-c2[nH+]c([C@H]3CC(=O)N(CC(C)C)C3)[nH]c2C)cc1
",2.78472,0.911797654886,3.7201645775500207
"COC(=O)[C@H](C)Oc1ccc(Cl)cc1C
",2.58872,0.744482231413,2.2275373435694292
"C[C@H](NC(=O)c1cccc(SCC#N)c1)C(=O)N1CCCC[C@@H]1C
",2.82158,0.827396815433,3.0795302014549017
"O=C(CCCc1c[nH]c2ccccc12)N1CCc2ccc(O)cc2C1
",3.7811,0.739927104601,2.1839106671566224
"Cc1cccc(N(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
",3.48824,0.625679419885,1.9785739848046404
"CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CCNC(=O)c2cccs2)cc1
",3.5465800000000005,0.797485038395,2.752163329613788
"Cc1ccccc1O[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)cc1
",2.91532,0.859168004544,2.3425380988445585
"Cc1ccc(NC(=O)CSCC(=O)Nc2cccc3ncccc23)cc1
",3.85362,0.673828507932,1.8816947202328933
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Br)cc2)CC1
",3.3153,0.569172184336,1.8153400769133707
"CCC(CC)[C@@H](CNC(=O)c1cncc(C)c1)[NH+](C)C
",1.06912,0.7940867664460001,3.795659891951821
"C[C@@H](Nc1ccc(C(=O)[O-])cc1)C1CC[NH+](C)CC1
",-0.2248,0.814611514965,4.311440548551278
"CCCN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccs2)c2ccccc21
",1.755,0.764925452979,2.310709115243288
"O=C(NC[C@]1(O)CCCc2ccccc21)Nc1ccc(F)cc1F
",3.3104,0.793204554165,2.7561913047736297
"CC(C)N(C[C@@H](C)O)C(=O)Nc1ccnc(C(=O)N(C)C)c1
",1.4065,0.8698508736499999,2.934851096541129
"Cc1nnc2ccc(N3CCCC[C@H]3C(C)C)nn12
",2.44762,0.8304815137720001,3.0330930400849017
"Cc1ccccc1N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",1.80572,0.734668902537,3.169141155638369
"CC(=O)NCCS(=O)(=O)N1c2ccccc2C[C@@H]1C
",0.9035,0.905609221721,2.7291833753906225
"O=C(Cc1coc2ccc(F)cc12)N[C@H]1CCS(=O)(=O)C1
",1.4177,0.939435592137,2.8362413458495723
"CC[C@@H](C)Nc1ccc(C[NH3+])cc1C(F)(F)F
",2.6577,0.840125355984,3.3562034989137617
"Cc1ccc(N2C(N)=C(C#N)[C@]3(C(=O)N(C)c4ccccc43)C3=C2CC(C)(C)CC3=O)cc1Cl
",4.7199,0.619382822458,3.79689343773568
"Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C
",3.67892,0.454570713472,2.7712197490933037
"C[NH+](Cc1ccccc1NC(=O)N1CCN(Cc2ccncc2)CC1)C1CCCCC1
",2.7787,0.748332451552,3.420926301148976
"N#CCCn1cc(CN2CCO[C@H](C#N)C2)c(-c2ccccc2)n1
",2.18816,0.8458693779019999,3.210899171612674
"CC(=O)NC[C@H]1CC=C(C(=O)CSc2nc(-c3ccc(C)cc3)n[nH]2)S1
",2.96682,0.702399368448,3.5117360946865537
"C[NH2+]Cc1ccc(O[C@H](C)c2ccccc2)cc1
",2.5198,0.855024444683,3.0325028164379013
"CCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(Cl)c3C)C2=O)cc1
",4.05092,0.643412869663,2.664646624919216
"COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(C)nc(=O)c32)cc1
",3.28752,0.838569046407,3.1052954942958437
"N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1
",3.95728,0.617041533868,2.4906964434468217
"Cc1cc(C(F)(F)F)nn1CCNC(=O)[C@H]1COc2ccccc2C1
",2.57782,0.917041379816,2.8632490323707263
"Cc1ccc(C[NH+]2CCC[C@H](C(=O)N(C)C)C2)c(Br)c1
",1.64062,0.8966541477359999,4.295146343884396
"CC(C)(C)C(=O)COC(=O)Cc1ccc(Br)cc1
",3.15,0.7911014996,1.9714702336842225
"CN(CC[NH+]1CCCCC1)C(=O)c1cc(-c2cccnc2)[nH]n1
",0.6125,0.865615568339,3.696421518094384
"CCSc1cncc(-n2cc(Br)c(=O)c([N+](=O)[O-])c2)n1
",2.4102,0.474227947551,3.3127247464403897
"COc1ccc(CNC(=O)C2CC[NH+](C/C=C/c3ccco3)CC2)cc1
",1.9127,0.802549867008,3.27215033966609
"CC[C@H](NC(=O)NCc1ccc(Cl)nc1)c1cc(F)ccc1F
",3.9637,0.7820615683140001,2.672442843893192
"CCC[NH2+]CCNS(=O)(=O)c1cccc2cnccc12
",0.4865,0.7445113281290001,3.2168340140149203
"CCn1nc(C)cc1-c1nnc(CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1
",2.67752,0.575604478801,2.4428696500155347
"CNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1
",3.4943,0.713080316781,2.24199445726212
"Cc1ccccc1Cc1nnc(NC(=O)C[C@H]2C[NH2+]CCO2)s1
",0.72812,0.859618707218,3.6766113857990472
"O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1
",2.9359,0.640268561197,2.6280704603009055
"C[C@@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C[NH2+]CCO
",2.7060000000000004,0.679822720325,4.864557415348586
"CCc1cc(-c2ocnc2C[NH2+]CC(C)C)n(CC)n1
",1.8398,0.845390452995,3.9482916195672613
"CCN(CC)c1ncc(CN(C)C[C@@H]2CCC[NH+](C)C2)s1
",1.3458,0.831234461338,4.4857849144507895
"O=C(NC[C@@H]1Cc2ccccc21)Nc1ccc2c(c1)COC2
",3.1782,0.900031375865,2.76345506715937
"CC(=O)N1CCCc2ccc(NC(=O)C(=O)NCCCO)cc21
",0.4228,0.5650168236640001,2.218671503743065
"O=C(NC[C@H]1CCCN(C(=O)CC2CCC2)C1)Nc1cccc(F)c1
",3.3760000000000003,0.841169147401,2.551289084994158
"COc1ccccc1CNC(=O)N(C)Cc1nnc(C2CC2)n1C
",2.0427,0.884275523846,2.3084559957236586
"O=C(N/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1)c1ccccc1
",3.9397,0.406647746326,2.093458846453405
"CC(C)c1nnc(CN2CCN(C(=O)CO)CC2)o1
",-0.1705,0.842363236171,2.36840220912684
"CN(Cc1cccs1)S(=O)(=O)CCc1ccccc1
",2.7524,0.8170968915000001,2.0576797127552884
"C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(O)cc1
",2.2439,0.836201328871,2.5744266354416627
"Cc1ccc(-n2nc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2=O)cc1C
",2.5013400000000003,0.611175364951,2.2909944378681306
"C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(-n2ccnc2)cc1
",0.6101,0.7411172660500001,2.8737386720795417
"CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=CC(=O)c3ccccc32)cc1
",3.9146,0.7946702800390001,2.365456587347211
"COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(F)cc2)cc1
",5.0139999999999985,0.441948632574,2.0007604019602194
"CCC(=O)Oc1ccc2c(C)c(C[C@H](C)O)c(=O)oc2c1
",2.34012,0.531685392228,2.8514697682746046
"CC[C@@H](C)C[C@@H](O)c1c[nH+]cn1C(C)C
",2.3527,0.798284254103,4.775529086877294
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc2ccc(OC)cc2[nH]1
",2.6381,0.841805117686,2.9635090661810453
"Cc1ccc(C(=O)N/N=C/c2ccccc2OCC#N)cc1Cl
",3.3147,0.663903660335,2.1311210747489824
"CCc1noc(CNc2ccccc2S[C@@H](C)CC#N)n1
",3.63838,0.766447844338,3.1101089990438364
"O=[N+]([O-])c1csc([N+](=O)[O-])n1
",0.9595,0.498974627551,3.5158846864298563
"C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2scc(C3CC3)c2c1=O
",4.9777,0.189490960771,2.6548510197603363
"CCOC1CCN(/C(NCCc2nc3ccccc3[nH]2)=[NH+]\C)CC1
",0.2623,0.55653023427,3.074338518275733
"C[C@@H]1C[C@@H](N(C)Cc2cccc(-c3cccnc3)c2)CC[NH+]1C
",2.246,0.936911988095,4.047780879847516
"CN(C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
",2.4616,0.6739175269580001,1.8435256648790637
"Cc1c(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",1.5661200000000002,0.5532992417539999,3.576942000197405
"O=C(Cc1cc(F)ccc1F)Nc1ccccc1N1CCCC1
",3.7462,0.904609570859,1.8676502624843248
"CN(C(=S)N[C@@H]1C=CS(=O)(=O)C1)C1CCCCC1
",1.4361,0.787155744721,3.382079112295888
"Cc1ccc(N(C)C(=O)c2cn(C3C[NH2+]C3)nn2)c(C)c1
",0.28964,0.902283038113,3.320387917514397
"Cc1nc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1I
",3.86762,0.4558531449660001,2.448157524453123
"O=C(NCC1CCN(C(=O)c2ccno2)CC1)Oc1ccccc1
",2.3154,0.931632857805,2.2790371995944145
"C[NH+]1CCC([C@@H]2CCC[NH2+]2)CC1
",-1.3631,0.512553442552,6.46502089606346
"CCCNC(=O)[C@@H]1CCCN(C(=O)NCC(C2CC2)C2CC2)C1
",2.3704,0.756603738284,2.8371298631239608
"CNC(=O)c1cc2c(n1C)CN(C(=O)[C@H]1CCC[NH+](CC(N)=O)C1)CC2
",-1.9504,0.616206984931,4.5343839190755
"Cc1cccc(/C=C/C(=O)NCC(C)(C)N2C[C@H](C)O[C@H](C)C2)c1
",3.01222,0.8350111003630001,3.2087321636717885
"COc1cc(OC)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC
",3.28742,0.666132916071,2.6516935077353985
"Cc1oc(C(C)C)cc1C(=O)N1CCC2(CC1)[C@@H](C(=O)[O-])CC(=O)N2C
",0.91442,0.809707473628,4.162448598335343
"COc1ccc2c(c1)CCCN2C(=O)c1ccc(OCc2cccnc2)cc1
",4.2622,0.642299022934,2.0201437547939936
"O=C(c1c(F)cccc1Cl)N(Cc1ccc2[nH]ccc2c1)C1CC1
",4.7652,0.69622428157,2.3068298628135477
"CC(C)COC(=O)C[C@H]1C(=O)NCCN1C=C1C(=O)CC(C)(C)CC1=O
",1.2182,0.453293912321,3.598652999943459
"O=C(NC[C@@H]1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)cs1
",0.6778,0.849376212744,2.832911375361723
"Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)[C@@H]3CCOC3)cc2)on1
",3.88312,0.646340596117,3.0654973183266008
"COc1cc(C[NH+](C)CC(=O)N2CCC(O)CC2)ccc1OC(C)C
",0.4804,0.765465575567,3.5369369157916535
"COC(=O)[C@]1(SC)[C@@H]2C=C[C@H]1[C@@](O)(C1=CCCC1)C2
",2.3085,0.637354371905,5.573636260127013
"C[C@H](CS)CN1CCC[NH+](C)CC1
",-0.2273,0.622145906671,5.1432461026975895
"CC(C)n1cnnc1SCC(=O)N(C)Cc1cnn(C)c1
",1.3432,0.7616570723289999,2.6166523737478187
"CCOC(=O)C1CCN(c2nc(-c3ccc4c(c3)OCO4)c3c(N)n(C)nc3n2)CC1
",2.1207,0.630756190319,2.686829546299025
"CCc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)cc1
",4.63006,0.679124737253,2.151714104848276
"C=CC(=O)Nc1ccc(-c2nc3cc(NC(=O)C=C)ccc3o2)cc1
",3.7438,0.6764832539200001,2.295113208007628
"CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2
",4.2728,0.597730573928,3.4602325127992595
"COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCCC4)c23)cc1
",2.5567,0.691523075354,3.4444990279252004
"COC[C@@H](C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
",1.0491,0.60509935589,2.5919845936293964
"CC(C)n1cnnc1[C@H]1CCCN(Cc2nc(C(F)(F)F)cs2)C1
",3.7139,0.811353659367,3.3061914432216613
"CN(CCc1cccs1)C(=O)c1cc([N+](=O)[O-])ccc1F
",3.1101,0.621460751511,2.198763514331373
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1c(C)n[nH]c1C(C)C
",3.41102,0.826474514483,4.265209723135377
"C/C(=N\NC(=O)CNc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
",3.7003,0.385843835057,2.1242156721277325
"Cc1cccc(OCC(=O)N[C@@H](c2ccccc2)c2cccnc2)c1
",3.67462,0.728798712197,2.313172852933725
"CC[C@@H]1COCCN1C(=O)NCCCCC(C)C
",2.6331,0.7398274096349999,2.742348035372812
"COC(=O)C(C)(C)NS(=O)(=O)c1c(C)noc1C
",0.5213399999999999,0.820946572453,2.565119439369841
"CNC(=O)c1cccc(CCNc2cc(C)c3ccccc3[nH+]2)c1
",2.9765200000000003,0.7517062309739999,2.98559668358868
"Cc1ccc(-c2n[nH]cc2CN(CC(=O)N(C)C)CC(F)(F)F)cc1
",2.8376200000000003,0.861830146429,2.8447987474888587
"O=S(=O)(/N=C(\[O-])Cc1ccc2c(c1)CCCC2)c1cc(F)ccc1F
",2.5338,0.61730543702,2.8063631043085118
"C[C@H]([NH2+][C@H]1CCc2cc(N)ccc21)c1cc(F)ccc1F
",2.8589,0.832119291341,3.9152295037597855
"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)N2CC[C@H](C)[C@H](O)C2)c1
",2.5835,0.7636999599619999,3.1227637325304105
"CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3)cc2c1
",3.4568,0.584346874851,2.3307781195671535
"Cc1cc(Cl)ncc1NC(=O)c1cccc(C(=O)OC(C)(C)C)c1
",4.25102,0.639019494705,2.1008323306172367
"CS(=O)(=O)N1CCCN(C(=O)NCCc2c(F)cccc2F)CC1
",1.1842,0.8865299030089999,2.205204831962046
"COc1ccc(-c2ccc(C[NH2+]Cc3ccc4c(c3)OCO4)o2)cc1Cl
",3.6009,0.699839870001,2.9811205825810703
"COc1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@@H](c3ccccc3O)[NH2+]2)cc1
",4.3596,0.609450250709,3.7128609058984345
"C#CCNC(=O)N[C@H](C)c1cc(OC)c(OC)c(OC)c1
",1.7058,0.789358489997,2.7143053958049688
"O=C(c1cn2ccccc2n1)N1CCC[C@H](c2[nH+]ccn2Cc2cccnc2)C1
",2.4130000000000003,0.540034808479,3.7081554700792236
"O=C1NCCCC[C@@H]1[NH+]1C[C@H](O)[C@H](O)C1
",-2.7246,0.403294119286,5.337052025906536
"COc1ccc([C@@H](O)CNC(=O)Cc2c(C)nc3ccccc3c2C)cc1
",3.25254,0.69287690566,2.504769316158189
"O=C(NN1CCCCC1)[C@H]1C[C@@H]1c1ccc(F)cc1F
",2.5854,0.92038404703,3.0936278160963955
"Cc1ccc2nc(SCC(=O)Nc3cccc4c([O-])n[nH]c(=O)c34)[nH]c2c1
",1.91222,0.467090863133,2.8175645232765842
"Cc1cnc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)s1
",2.73204,0.801894709443,2.3889352678567324
"CN(c1nccs1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",2.5887,0.8345387301459999,2.982176570656893
"C=CCO/N=C1\C[C@H]2[C@@H](C[C@@]1(C)[NH+](C)C)C2(C)C
",1.5142,0.461798043794,5.249321567830632
"N#C[C@@H]1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
",1.19148,0.899541237658,2.992766124549908
"C[C@@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)NC2CC2)c1=O)C1[NH+]=c2ccccc2=[NH+]1
",-2.1206,0.400381679941,4.1150893972836915
"COC(=O)c1ccc(C)c(NC(=O)N[C@@H](C)c2ccccc2)c1
",3.66432,0.823856724881,2.1329664015854988
"CCc1ccc(NC(=O)C(=O)NCC2(C)CCCC2)cc1[N+](=O)[O-]
",2.7922,0.488220231658,2.4572216151788293
"CN(CCN1CCOCC1)C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
",1.8923,0.8695406970280001,2.721667768634463
"Cc1ccsc1C[NH+](CCCO)Cc1ccccc1
",2.02402,0.798313002815,3.8182353710872334
"CC[C@H](NC[C@H](O)c1c(F)cccc1F)c1ccc2c(c1)CCO2
",3.674,0.8244101842810001,3.141218342199144
"CN(C[C@@H]1CCC[NH+]1CC(N)=O)C(=O)OC(C)(C)C
",-0.6141,0.746417599847,4.670283603905587
"COCCNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O
",3.07798,0.553712221926,2.601545415790854
"CC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)c1ccccc1
",3.3828,0.837312098012,2.61609417129564
"Cc1c([C@@H](C)[NH2+]CCc2cn3ccccc3[nH+]2)cnn1-c1ccccn1
",1.50962,0.579424197202,4.534800779006502
"CC(C)(C)c1cc(NC(=O)CCC2CC2)c(C#N)s1
",4.04598,0.8689480054809999,2.7561774503118475
"Cc1cc(CNC(=O)N2CC[C@H]([N+]3=CCCC3)C2)no1
",1.14402,0.853669126791,3.874431863658277
"CN(C(=O)CN1CCc2cc([N+](=O)[O-])ccc21)C1(C#N)CCCCC1
",2.64218,0.617425566162,2.738696950462357
"CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",4.1705,0.510127300362,2.7193764479587124
"CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1ccc(OC)cc1
",2.7423,0.730147938599,2.6830658078897134
"NC(=O)c1cc(NC(=O)c2ccc(-c3ccccc3F)o2)ccc1Cl
",4.0903,0.708667926128,1.973010576835984
"C[NH+](CCC#N)CC(=O)Nc1ccc(OC(F)F)c(Cl)c1
",1.30828,0.805331960884,3.780709444387965
"N#CCCN(C(=O)C[NH+]1CCCC[C@@H]1CO)c1ccccc1
",0.36298,0.814983552912,4.25588025932607
"CCn1nc(C)c(CN2CCN(CCN3C(=O)CCC3=O)CC2)c1C
",0.7864399999999999,0.723815131194,2.404508159253565
"O=[N+]([O-])c1cnc(NCCc2ccc(F)cc2)c(Br)c1
",3.5460000000000003,0.651859698496,2.1592918942925365
"C[C@H]1CCCC[C@@H]1OCCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.4981,0.701458585902,3.380586060272437
"Cc1ccccc1[S@@](=O)CCC(=O)NCc1ccc(F)cc1
",2.94822,0.8813927433140001,2.564106080711575
"C[NH+](Cc1cc(F)cc(C(F)(F)F)c1)C[C@H](O)CN1CCOCC1
",0.5523,0.749800122474,4.00858041542004
"COc1ccccc1-c1noc(CS(=O)(=O)C[C@@H](O)c2cccc(F)c2)n1
",2.5327,0.657900545704,2.8402616238504983
"CC/[NH+]=C(/NCC(=O)OC(C)(C)C)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",-1.6268,0.34406280877499995,5.577176297125416
"CCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.276,0.752196511441,2.0744079931517536
"O=C(NCc1cccc([N+]2=CCCC2)c1)NCC1(O)CCSCC1
",2.2525,0.716939493559,3.4635182984955133
"O=C(NCC(=O)N1CCC[C@H]1c1ccccc1)c1ccccc1F
",2.9192,0.930908492218,2.2769138013307817
"Cc1ccc(-c2nc(C)c(C)c(OCCC(=O)[O-])n2)cc1
",1.58766,0.840960143356,2.620070941387075
"COc1ccc(NC(=O)C(C)(C)c2cccc(F)c2)c(OC)c1OC
",3.7678,0.838679122761,2.2159227293893125
"Cc1cc(NC(=O)C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c2ccccc2n1
",3.50892,0.584023045765,2.2926093045074314
"O=C(c1cc2cccnc2n(Cc2ccccc2F)c1=O)N1CCCCC1
",3.21,0.7053117587379999,2.1657987429031103
"Fc1cccc(-c2nnco2)c1
",1.8757,0.649503299317,2.133384198770475
"CCc1nnc(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)s1
",3.86802,0.6510196324549999,2.5389407644900057
"CCc1nc(-c2ccc(N3CCN(C(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)CC3)[nH+]c2)no1
",2.43164,0.562280789511,3.636490826016379
"Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)c1
",1.11532,0.8354892785220001,2.7140029193970547
"CCc1[nH]nc(NC(=O)Nc2ccc(OCCOC)nc2)c1C
",2.34472,0.680742145212,2.5673026132105203
"COc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
",2.0221,0.833258891956,1.9230774411279616
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCC[C@@H]2CCCC[C@H]21
",3.3239,0.68599797916,3.113912548217145
"COc1ccccc1N1CC[C@@H](NC(=O)c2cnc3ccc(C)cn23)C1
",2.6600200000000003,0.782942659025,2.746507944998404
"CCCC(=O)N1CCC[C@H](C(=O)NNC(=O)CNc2ccc(C)cc2C)C1
",1.90144,0.667593968414,2.64998226352661
"O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
",3.7027,0.332614206883,2.2510457031160684
"CC(C)n1c(C(=O)Nc2cccc(Cl)c2)cc2sccc21
",5.1894,0.6813656673559999,2.2596999437698493
"NC(=O)CC[C@H](NC(=O)CC1CC1)C(=O)[O-]
",-1.7133,0.5716249600419999,3.129500996817141
"C[C@H]1CC[C@H](CCC(=O)Nc2c(F)cccc2F)O1
",3.2510000000000003,0.8960747108660001,2.970896079957837
"C[C@H]1CCN(C(=O)CNC(=O)c2ccccc2)C[C@H]1O
",0.6457,0.8666615242319999,2.6693592359922893
"C[C@]1(C(=O)NC(c2ccccc2)c2ccccc2)CC1(Br)Br
",4.7883,0.673821922448,2.648840551687453
"CN(CC(C)(C)C[NH3+])C(=O)/C=C/c1ccco1
",1.0193,0.787972445836,3.3660796253188163
"CC[C@@H](C)n1ncc(C(=O)NCC2CCS(=O)(=O)CC2)c1C1CC1
",2.2861,0.852187211438,3.2300841266576295
"Cc1nc(CN2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)co1
",1.62812,0.939619647744,5.3283513656897625
"C[C@H]1CC[C@@H](NC(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
",2.6468,0.848059845318,3.65470537939517
"Cn1cc[nH+]c1[C@H](O)c1cccc(F)c1N1CCN(Cc2cc(F)ccc2F)CC1
",2.6604,0.691868368003,3.6593271489064167
"CN(CC(=O)O[C@H]1CCCc2ccccc21)C(=O)c1ccc(Br)o1
",3.7349,0.723031177007,2.9217078206107328
"CCC(CC)(C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C
",-0.0639,0.6761572821240001,4.216730139884692
"CCc1nc(C)sc1C(=O)N1C[C@@H](C[NH+](C)CCO)[C@@H](CO)C1
",-0.7985800000000001,0.634374331531,4.663893167559802
"CCn1/c(=N/C(=O)CCN2CCCC2=O)[nH]c2cc(Br)ccc21
",2.1916,0.8875908109299999,2.990771252263775
"CC1(C)C(CNc2ccccc2C(N)=S)C1(C)C
",3.4149,0.800066929663,2.5266147713274307
"N#C[C@@H]1CNCCN1C(=O)N1CCCCCC1
",0.77978,0.6870418316079999,3.1019781299969638
"NC(=O)NCc1ccc(NC(=O)c2ccc(OC3CCCC3)cc2)cc1
",3.4286,0.7272224126639999,1.88961472023289
"COc1cccc(N2C(=O)C(=O)NCC2(C)C)c1
",0.9366,0.803957605043,2.554153887530377
"O=C(CSCc1cccc(Cl)c1)/N=C1/NCCS1
",2.7922,0.922538054332,3.0583669052818547
"COCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
",4.4751,0.552434329668,2.2679143332859297
"Cc1cc(NC(=O)[C@@H](c2ccccc2)N(C)CC(N)=O)no1
",1.07992,0.842195491517,2.668191119152773
"C/C=C/C(=O)N1C[C@H](C)C(=O)Nc2ccccc21
",2.1839,0.7720827400370001,2.985276035372811
"CCc1ccc(NC(=S)N2CC[NH+](C)CC2)cc1
",0.7761,0.782979497882,3.3066624848154436
"COc1ccc(CCN2C(=O)C[C@H](Nc3ccc(OC)c(Cl)c3)C2=O)cc1
",3.1393,0.727928072879,2.538557575267502
"COCCn1ccc2ccc(NC(=O)N[C@H](C)c3ccc(C)s3)cc21
",4.54032,0.650481003776,2.808802194419945
"C[NH2+]C[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H]1C
",3.2444,0.856378475993,4.082044292958125
"CCNc1[nH+]n(CC(=O)Nc2ccc(C)c(F)c2)c(N)c1-c1nc(-c2ccccc2C)no1
",3.42784,0.387980425402,3.1872415416760362
"CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
",4.33282,0.605384526685,2.313699511273013
"Cc1nc(-c2cccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2)cs1
",3.54042,0.515265645317,2.1799839284843348
"Cc1nc(CC(CO)(CO)c2ccccc2F)cs1
",2.05572,0.885737684298,2.7991978549904104
"O=c1[nH]nc(CN2CCN(c3cc(F)ccc3F)CC2)[nH]1
",0.6984,0.889724397831,2.5120013127398617
"CCOCC1CCN(C(=O)N[C@@H](C)c2cc(C)c(F)c(C)c2)CC1
",3.96164,0.853667246472,2.8465897210632227
"C[C@H](NC(=O)N[C@H]1CCSc2c(F)cccc21)C(=O)N1CCCCC1
",3.0628,0.855237244315,3.1705432876736404
"Cn1cnnc1[C@H]1CCC[NH+]1Cc1cccc(-c2cccnc2)c1
",1.7971,0.802929896549,4.174216729809877
"C[C@H]1CCC[C@H](NC(=O)N2CCOCC[C@@H]2C)C1
",2.3855,0.780748675069,3.261381748826107
"CC(C)(O)CN1CC[NH+](C[C@@H]2CCC(C)(C)[C@@H]2O)CC1
",-0.2451,0.6904164209389999,4.971942660900714
"COc1ccc(C2(C(=O)N3CCOC[C@@H](O)C3)CCCC2)cc1OC
",1.7353,0.903520151604,2.8833666581252526
"O=C(NCc1ccc(Br)cc1F)NC1CCOCC1
",2.5664,0.8924584193539999,2.1294745845501577
"CC(=O)O[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(F)cc2)C1
",-0.7297,0.7044495301279999,3.3205415742822995
"COc1ccc([C@@](C)([NH3+])c2ccc(Cl)s2)cc1
",2.9155,0.905257323046,3.2575473941674424
"CCc1nc(CCSC)n(CCc2ccccc2)n1
",2.9887,0.7701902130130001,2.329362230237804
"CC(C)OCCS(=O)(=O)N(C)Cc1ccc(O)cc1
",1.5788,0.8339726934589999,2.2665964548367348
"Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
",4.2013,0.6901076151109999,2.1140698740790445
"Cc1noc(C)c1CCCNc1ccc(C(=O)N(C)C)cn1
",2.4329400000000003,0.829690394362,2.3226040633658247
"CC(C)N(Cc1ccccc1)C(=O)C1=Cc2ccccc2OC1
",3.8996,0.8289399744410001,2.2145698429039045
"CCOCCCc1nnc(CC[NH3+])o1
",-0.1769,0.639622479145,3.217624816461369
"COc1ccc(O)c([C@H](C)NC(=O)Nc2cccc(C)c2Cl)c1
",4.24532,0.7510187414239999,2.5114252614756096
"C[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)CC1
",2.4389,0.890968899462,2.490860680722374
"Cn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCCCCC4)C3=O)nnc12
",1.726,0.672320478648,3.0584245262682033
"CC[C@H](NC(=O)N1CCC[C@@H]1c1ccccc1C)C(=O)N1CCOCC1
",2.47892,0.8975873117799998,2.958145405561988
"CCN(C(=O)CNC1(c2ccc(F)cc2)CCOCC1)C1CC1
",2.4319,0.8750433791850001,2.600350187175017
"C[NH+](CCc1cccs1)Cc1cccc(C#CC[NH3+])c1
",0.5989,0.768872207081,4.412550696549522
"CC(C)([C@@H](N)c1ccc(Cl)s1)[NH+]1CCCCC1
",2.2487,0.8715088674220001,4.510742156851569
"O=C(N/N=C\c1ccc(F)cc1)C1=CC=CC2=CC=N[C@H]21
",2.1514,0.671922422647,3.5920392512506467
"CN(C[C@@H]1CCCCO1)C(=O)c1cc(COc2cncc(Cl)c2)on1
",2.9431,0.775635475599,3.026131230172924
"O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(C2CCCC2)C(=O)C1
",2.8631,0.8370438035600001,2.7318995461636337
"Cc1cc(F)cc(C(=O)NCc2cccnc2-n2cccn2)c1
",2.64482,0.8028707753899998,2.229420891854952
"COc1ccc(C[C@H](C)CNC(=O)C=C2CCSCC2)cc1
",3.4434,0.799185496075,3.120760494040182
"O=C1NCCc2c1sc1ccc(C[C@H]3CCCO3)cc21
",2.9087,0.914268767176,3.1606345116823733
"Cn1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1=O
",2.13,0.925606537334,2.3994728492388866
"Cc1cccc(O[C@H](C)C(=O)/C=C/N(C)C)c1
",2.40672,0.731535126181,2.7773255056027235
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1
",2.0812,0.6965910738,3.0693731847482777
"CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2
",3.9096,0.616561022654,2.9920774423155
"CSC1(C[NH2+][C@H](C)CC(F)(F)F)CCOCC1
",1.8029,0.831465311825,4.660911124331823
"CCCn1cnnc1[C@H](C)NC(=O)C=C(C)C
",1.8315,0.798742478073,3.149850254766603
"CC(C)(C)[C@H](C#N)NC(=O)Cn1cc(Br)c(=O)[nH]c1=O
",0.35358,0.84420848142,3.3910570319912683
"COc1ccc(OC)c(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)c1
",4.3317,0.517003002841,3.1989906030065174
"CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCC(C)CC1)N(c1ccc(C)c(C)c1)C2=O
",3.79064,0.656564153493,3.201907731263815
"COc1cccc(CNC(=O)Nc2cc(Cl)ccc2SC)c1
",4.3922,0.7620894314100001,1.9122255904373768
"CC(C)C[C@@H](C[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1)[NH+](C)C
",-0.6064,0.584775619755,6.275369232694036
"COc1nc(NCCO)nc(Nc2ccc(I)cc2)n1
",1.6326,0.6548708553670001,2.3777473743388065
"COCCN1C[C@H](C(=O)N[C@@H]2CCC[C@H](C)C2)CC1=O
",1.1762,0.833673038564,3.17599666250488
"C[C@H](NC(=O)NCc1ccccc1CN1CCOCC1)c1nc(C(C)(C)C)cs1
",3.8332,0.7275710227590001,2.893103076868352
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)N[C@@H]1CCN(c2ccccc2)C1
",3.4771,0.661638637945,2.7717621308125877
"COc1ccc(-c2ccc(N3CCC[C@@H](C(=O)Nc4cc(Cl)ccc4OC)C3)nn2)cc1
",4.6693,0.5593855919699999,2.584671502278505
"CCC(CC)NC(=O)c1cc(S(C)(=O)=O)ccc1Cl
",2.6619,0.905875974154,1.9850474050629785
"COc1ccc(C)c2sc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)nc12
",2.22342,0.8768036733419999,2.7525342402063693
"Cc1cc(=O)oc2cc(OC(=O)C3CCOCC3)c(Cl)cc12
",3.08682,0.476777842474,2.4250290643827874
"COc1cc(C)cc(C(=O)NCC[C@H](O)c2ccccc2)c1O
",2.56272,0.763677653723,2.43543779581627
"Cc1ccc(C)c(N(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1
",4.0163400000000005,0.655573176233,2.358422734536081
"O=C1NC(=O)c2ccccc2/C1=C\Nc1nc(-c2ccncc2)cs1
",2.9281,0.5565845524140001,2.4269030802230085
"COC[C@](C)(C#N)NS(=O)(=O)c1ccc(OC2CCCC2)cc1
",2.21498,0.82552378307,2.9335207285085776
"CC(=O)N1c2cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c(Br)cc2C[C@H]1C
",5.1595,0.591230535975,3.8630201540435607
"N#Cc1ccc(SC[C@H](O)CO)c(N)c1
",0.58578,0.523774619572,2.9709063585788105
"Cc1noc([C@@H]2CCCN(C(=O)NCc3ccc(OC(C)C)cc3)C2)n1
",3.25442,0.8728339836329999,2.718385159135618
"CCN(Cc1csc(C(C)C)n1)[C@@H](C)c1ccc(C#N)cc1
",4.72128,0.7400367232870001,2.913579013225913
"COc1ccccc1Oc1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
",3.596,0.431012092348,2.255562670114095
"CCOC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.9085,0.746496254739,3.398211942439091
"CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@H](C)C(C)C)n3C)cc2C1
",4.3113,0.6673268613409999,3.387506776065247
"O=C(CS[C@H]1CCCc2ccccc21)NC1CC[NH+](C2CC2)CC1
",2.1231,0.860320677154,4.009379171612673
"CC1(C)C[C@H](NC(=O)Cc2ccc[nH]2)c2ccccc2O1
",2.9758,0.901147446765,3.0145082298130674
"CSc1cccc(NC(=O)[C@H](C)Sc2nncn2C(C)C)c1
",3.7002,0.792505031989,2.8001517748904785
"N#Cc1cccc(/C=C/C(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)c1
",3.02238,0.839675779392,2.7837908709192174
"C[NH2+][C@@H](c1csc2ccccc12)[C@@H](C)c1ccccn1
",3.3343,0.767417654915,3.76689243985739
"CN1CCCN(S(=O)(=O)c2ccccc2F)c2cc(F)ccc21
",3.0,0.8363910699529999,2.278047705666141
"CC1=N[C@@H]([N+](=O)[O-])[C@@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)N1Cc1ccccc1
",3.4263,0.474626431672,3.810277090345074
"C[C@H](NC(=O)c1cc(C#N)cn1C)c1ccc(OCC(F)(F)F)cc1
",3.3288800000000003,0.882221431323,2.8925117731593506
"O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3[C@H]3C=CC[C@H]32)c1
",4.9860000000000015,0.383330907362,3.470779589920273
"C[NH+](C)CCN(Cc1ccccc1)C(=O)Nc1nc2ccccc2s1
",2.4749,0.713106309418,2.795014697715104
"CN(C)c1cc(C(=O)NCc2ccc([S@](C)=O)cc2)cc(Cl)n1
",2.4684,0.839917368184,2.8720889977393456
"Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N[C@@H]1CCCc2[nH]c(=O)c(C(N)=O)cc21
",2.8462400000000003,0.523357044244,3.0846443416058342
"C[C@H](NC(=O)NCC(C)(C)[NH+](C)C)C(=O)N1CCCC[C@H]1C
",-0.0018,0.687981654504,3.9550164472760496
"C[C@@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C
",2.1181,0.904607173405,2.9779014988142585
"Cn1c(=O)n(C)c2cc(CNC[C@H](O)c3ccccc3)ccc21
",1.7002,0.75985587779,2.535012311348813
"N#Cc1ccc(OCC(=O)NNC(=O)Cc2c(F)cccc2F)cc1
",1.60538,0.812655870584,2.1038943130997207
"Clc1ccc(-c2ccc(-c3ccccc3)cc2)nn1
",4.464,0.654507487953,1.6730475698981448
"CC(C)[C@H](NC(=O)C[NH+]1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1
",0.7129,0.7199816299089999,3.5934515883627336
"Cc1ccc(C(N)=O)cc1NC(=O)N(Cc1cccc(F)c1)C[C@H]1CCCO1
",3.44612,0.781909638429,2.6163848122714093
"COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccccc2)cc1Cl
",5.5257,0.455218917324,2.436024618650117
"Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)[O-])CC3)nc2n1
",-0.17826,0.7290338225390001,2.8261326891794543
"CC[C@H]1CC[C@@H]([C@H]([NH3+])[C@@H](C)CC)C1
",2.4693,0.694484422842,4.3055028329356215
"O=C(Cc1c[nH]c2ccccc12)Oc1ccc(Cl)cc1Br
",4.7319,0.515134338817,2.032785928124476
"C[C@H]1CC(C(=O)N2C[C@H](C)CN(C)c3ccccc32)C[C@@H](C)O1
",3.3091,0.782681068289,3.7637244424390905
"COc1cc(C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc(OC)c1OC
",4.54022,0.6142181293760001,2.3219661162679746
"C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",2.9963,0.824245960095,2.3582579270055035
"O=C(/C=C/c1ccco1)NNC(=O)Cc1cccc2ccccc12
",2.8361,0.5694243015389999,2.151692144649358
"CCC[C@H](C)C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",0.3885,0.760280998871,6.453201048442645
"COc1cccc2sc(NC(=O)CN3CCOCC3)nc12
",1.5756,0.937213392516,2.0180009974813498
"CCCOc1ccc(-c2nc(N)ccc2[N+](=O)[O-])cc1
",3.0278,0.6600984169340001,2.1137652459408884
"Cc1cc(C(=O)CSc2nncs2)c(C)n1[C@H](C)c1ccccc1
",4.54074,0.4588086684960001,2.8981082730994228
"O=C(N1CCC[C@H](COc2ccc(F)cc2)C1)C1(Cn2cccn2)CC1
",3.12,0.787622859674,2.956598406536864
"CCCC[C@@H](CC)[C@@H](Br)Cc1ccccn1
",4.604,0.637057552176,3.1360117511140184
"Cc1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
",3.65312,0.824969155167,1.8200950177290791
"CC(=O)Nc1ccc(NC(=O)NCc2cccc(C#N)c2)cc1
",2.83838,0.804601805431,1.797401074748981
"O=C([O-])c1cc(OCc2ccccc2C(F)(F)F)cs1
",2.7094,0.868128346189,2.726085865321508
"CCC[C@H](C)C[NH2+]CC(C)(C)S(C)(=O)=O
",0.8092,0.722473657816,4.377685987294125
"CCOC(=O)C1=C(CSc2nc3ccc(Cl)cc3o2)NC(=O)N[C@H]1C
",3.0918,0.6026865262169999,3.0905099114916053
"Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)n1
",3.24092,0.892085863768,3.019467462765516
"CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](Sc2ccccc2C)C1
",0.71162,0.878478886813,4.582679824515168
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc3ccccc23)n1
",3.99306,0.5804244562449999,2.191880207592268
"COCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NCc2ccccc2)nn1
",0.0342,0.7418241532350001,5.162016877492529
"Cc1ccc(=O)n(CC2(CS)CCCCCC2)n1
",2.82212,0.6696730400800001,2.814526738209109
"O=[N+]([O-])/C=C/c1cccs1
",1.9955,0.486368665155,2.719324861181008
"C[C@@H](CC(F)(F)F)[NH2+]C[C@H]1CCN(S(C)(=O)=O)C1
",0.1722,0.804390323717,4.359674642837796
"CCOc1ccc(C2=CCN(C(=O)C[C@H](C)c3c(C)noc3C)CC2)cc1
",4.49964,0.720378023009,3.0221818667654783
"COc1ccc(-c2nc(CN3CCO[C@H](c4cccc(F)c4)C3)no2)cc1
",3.4578,0.671770205849,2.7108929081225206
"Cc1ccc(SCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1
",4.6211400000000005,0.401757766967,2.279633815974531
"CC(C)C1=NO[C@H]([C@H]2CCC[NH+]2C[C@@H]2C=NN=C2c2ccc(F)cc2)N1
",1.1931,0.840885146198,5.478974418544302
"O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)[C@]1(O)CCSC1
",2.5355,0.8810145160449999,4.05287851384718
"O=C(NCc1ccco1)[C@H]1[NH+]=c2ccccc2=C1Sc1ccc(Cl)cc1
",1.2323,0.704835902016,3.6397781069417223
"CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H]2c2cccc(F)c2F)CC1
",1.6568,0.776181421451,4.3072397409933085
"Cc1nn(C)c2ncc(NC(=O)c3ccc(Br)o3)cc12
",2.88452,0.775330304436,2.3425061800068216
"CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc(NNC(=O)c3ccccc3F)c2N)C1
",3.3598,0.670783509088,4.164181900403025
"C[NH2+][C@]1(CO)CCC[C@@H]1CC[NH+](C)CC1CCC1
",-0.5843,0.583404099086,5.761576644753709
"CSc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1NC(C)=O
",2.8458,0.494828554101,2.152219874079046
"Cc1cc(C(=O)NCC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)on1
",2.75002,0.908084816928,2.807067343440845
"CCOC(=O)/C(N[C@@H]1CCS(=O)(=O)C1)=[NH+]\Nc1ccccc1Cl
",-0.5142,0.300814738987,3.6776173631239617
"COc1ccc(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc1
",3.379,0.819360548859,1.8808908894810836
"CN(C)C(=O)C1CCN(C[C@H](C#N)CCC#N)CC1
",1.23016,0.755752141254,3.1342499434379585
"Cc1ccc(C(=O)N2CCCCCC2)cc1
",3.01122,0.7002866736300001,1.4244899469202377
"COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1
",-0.10888,0.788449332501,2.2670391048482763
"C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(F)cc1
",3.1065,0.6784005991200001,2.0457634788635333
"O=S(=O)(Cc1nc(-c2cccs2)no1)c1ccc2ccccc2n1
",3.3202,0.5468474563660001,2.4630782984955117
"CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[NH+](Cc1cc(C#CCO)cs1)C2
",-0.8142,0.7070570275399999,5.488890982937401
"Cc1cn2c(=O)c(C(=O)N3C[C@@H](C)CC[C@@H]3C)cnc2s1
",2.32502,0.813355319367,3.413554217152764
"COc1cc2c(cc1OC)C[NH+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2
",1.80858,0.827071927437,3.693106360692602
"CCc1n[nH]c(=O)c(CNc2ccc3nnc(C)n3n2)c1CC
",1.25292,0.7436752490809999,2.9539042700152542
"CC1=C(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)C2(CCCCC2)OC1=O
",2.6065,0.5200622424920001,3.9709683129832953
"Cc1cc(C)c(NC(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)c1
",2.78006,0.917418830652,3.0436244329492954
"CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O
",3.4349,0.654283561551,2.608150877055968
"C[C@@H](NC(=O)c1c(O)cc(Cl)cc1Cl)c1ccc(NC(N)=O)cc1
",3.6806,0.6436224689310001,2.6127001352644057
"N#CC1(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CCCC1
",3.43468,0.8019373265880001,2.4390608976355037
"CSc1nnc(NC(=O)c2ccc(Br)o2)s1
",2.8678,0.69029332215,2.4038992445791014
"Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC(C)C
",1.06932,0.902758522513,1.9827109888547267
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OC2CCCC2)c1
",2.7028,0.833824178421,2.03835841393329
"CC[NH+](Cc1cccc(C)n1)Cc1cc(C(=O)NN)no1
",-0.41348,0.39572491629,4.0480168347674335
"CC(C)CN(C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",2.6257,0.920164968529,2.7307076386988034
"Cn1nc(C(C)(C)C)cc1NC(=O)c1ccccn1
",2.3649,0.8999103944519999,2.1894906595008496
"COC(=O)/C(C#N)=C1\CCCC[C@@H]1/C(SC)=C(/C#N)C(=O)OC
",2.48346,0.4416587841570001,3.9412820498485286
"CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c([O-])[nH]c(=S)[nH]c1=O
",1.92903,0.637913178948,3.1610428651359177
"Cc1ccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCCCC4)cc3[C@H]3C=CC[C@H]32)s1
",5.05762,0.6854661372319999,3.585866677954372
"C[NH2+][C@H](c1cccc(Cl)c1F)[C@H]1CCO[C@]2(CCOC2)C1
",2.2991,0.930442588335,4.962562833190244
"Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)CCc2cc3n(n2)CCC[NH2+]C3)on1
",-0.04688,0.760810021345,4.53967204188803
"C[C@@H]([NH2+]Cc1ccc([O-])c[nH+]1)c1cccc(Br)c1
",1.1614,0.916689171373,5.1285347865040345
"Cc1c(C(=O)N(C2CCCC2)C2CC2)sc2nc(C(F)(F)F)ccc12
",5.170719999999998,0.7200282680969999,2.638193711093031
"C[C@H](CC#N)N(C)C(=O)CN1CCCOC1=O
",0.58928,0.732885682359,3.2145930641311526
"O=C(Nc1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",4.3155,0.8277610189489999,2.683429609680457
"CCCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
",3.3855,0.7765366716840001,2.1108261138008704
"CCC1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)CC1
",3.6983,0.819570073088,2.1382110767231364
"CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1
",3.57608,0.670343134266,2.182190444198106
"O[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1
",3.3585,0.7396819425579999,2.511393092227056
"Cc1[nH]nc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)c1C
",2.11734,0.88283711923,4.13094948080942
"COc1cc(F)c([N+](=O)[O-])c(NCCCc2nnc3n2CCCCC3)c1
",3.1051,0.455465258,2.6196748117089843
"Cc1cccc([C@@H](CNC(=O)[C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)N2CCOCC2)c1
",4.30702,0.7093206894290001,3.256566663622932
"O=C(Nc1ccccc1C[NH+]1CCCC1)C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
",2.0411,0.683286208571,4.166521492288135
"CCOc1cc(C)ccc1NC(=O)Cc1nc(-c2ccccc2)oc1C
",4.53834,0.6777064467749999,2.002789364723535
"CCCCS(=O)(=O)[N-]c1cccn2nc(COC)nc12
",2.0108,0.7836358078479999,3.6352572789079214
"CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccnc2)CC1
",3.1561,0.64892116418,2.1243492399834096
"Cc1cc2c(cc1C)[n+](CC(=O)c1cccc([N+](=O)[O-])c1)cn2Cc1ccccc1
",4.38504,0.199806563341,2.56505665717258
"CC[NH2+][C@@H](c1ccsc1)[C@@H]1CCOC2(CCCC2)C1
",3.1119,0.889185609529,4.885656169330441
"C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](C(C)C)c1N
",1.52252,0.426909462626,3.0857590669284503
"COC(=O)c1cc(N[C@H]2CCCS[C@H]2C)ccc1F
",3.3083,0.8485947621359999,3.2429651655891885
"COCc1nn2cc3c(nc2c1-c1ccc(Cl)cc1)C[C@H](c1cccs1)CC3=O
",5.1703,0.436626899523,3.2352185418911343
"C[C@H](C(=O)Nc1ccccc1)[S@@](=O)Cc1nnnn1C1CC1
",1.2839,0.8760792452770001,3.2852351689325925
"Cc1c([C@@H](O)C[C@@H]2CCCc3ccccc32)cnn1C
",3.27212,0.913709530298,3.181218099497205
"C[C@H](CN(C)c1ccccc1)C(N)=S
",2.045,0.77141450555,2.5544783934536017
"COc1ccc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3C)C2=O)cc1
",3.13432,0.8570511371789999,2.478952988414683
"O=C(CN1CCN(c2ccccc2)C1=O)N1CCCCCC1
",2.3312,0.8608950505130001,1.9842622994944497
"C/C=C(\C)[C@H]1C(C)=C[C@H]2CC[C@@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]2[C@H]1/C=C/C=C/C(=O)[O-]
",2.5149,0.219426858628,5.4923986769900965
"C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)c1c[nH]c2ccccc12
",4.9699,0.361295623847,2.8485928680753267
"O=C(c1ccc(Br)o1)N(CCO)Cc1ccccc1
",2.6768,0.91621783499,2.0329591999347745
"C[C@@]12CC(=O)N[C@@H]1N(C(=O)c1cccc(C(F)(F)F)c1)[C@H](c1ccccc1O)C2
",3.8505,0.7736865886300001,3.739944140283021
"CC1(C)CC(=O)C2=CN[C@@H]3CCCC[C@H]3N=C2C1
",2.6148,0.711433964323,4.103809561486109
"COc1cc(F)c([N+](=O)[O-])c(N2CC[C@H](C[NH+]3CCCCC3)C2)c1
",1.6376,0.660468808052,4.109455331922952
"Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN
",1.26924,0.363489075682,2.5865794297977587
"O=C(Cc1ccc[nH]1)N1CCC(Cc2cccc(F)c2)CC1
",3.1776,0.911404873886,2.3181125398790647
"O=C(c1ccc(-c2nc(C3CC3)no2)cc1)N(Cc1cccs1)C1CC1
",4.4803,0.61803107971,2.3508042586944318
"O=C(C[C@@H]1C(=O)NCCN1Cc1cccs1)NCCc1cccc(Cl)c1
",2.4509,0.761370255737,2.7553307142291743
"C#CC[C@H](C)OC(=O)[C@H](C)Oc1ccc(Cl)cc1
",3.0623,0.599817185487,3.0211745259334237
"N#Cc1nccnc1Oc1ccc(Cl)cc1Cl
",3.4473800000000003,0.817117908601,2.287941581840556
"Cc1cc(C)cc(C[C@H](C)NC(=O)NCC[C@@H](O)C(C)C)c1
",2.94064,0.7185040877300001,2.975812239210592
"CC(C)(C[NH2+]CCc1cccnc1)C(=O)[O-]
",-1.0364,0.657319966134,3.8492379858378416
"COc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1
",4.8865,0.5508337973399999,3.1021279075244568
"C=CCS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@H]2[C@@H]1CC
",-0.5942,0.700916789912,5.3959773444597765
"C[C@H]([NH3+])[C@@H](c1cc(Br)cs1)N(C)CCc1cccs1
",3.4181,0.8237675982089999,3.9525936126138617
"CNC(=O)C1CC[NH+](CCCNC(=O)C2CCCC2)CC1
",-0.2762,0.611046734272,3.478818235816785
"CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC
",0.5552,0.827812478784,2.5108689229776804
"N#Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
",2.78868,0.635170215193,1.9543833056622584
"O=C1CCC(=O)N1C1CCC([NH2+][C@H](Cc2ccccn2)C2CC2)CC1
",1.4263,0.803577882849,3.8567446917113863
"COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCCC[C@H]3C)CC2)c1
",-0.006,0.7124068976379999,3.84165332549204
"CC1(C)Oc2ccc(NC(=O)c3cnn4cccnc34)cc2O1
",2.4889,0.785786681487,2.470818094652156
"CC[C@H](C)c1ccccc1OC(=O)Cc1c(C)noc1C
",3.95304,0.5957639627920001,2.672107168805109
"CO[C@H](C)[C@H](Br)C(=O)[O-]
",-0.4653,0.5954617336460001,4.450077716557676
"CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1O
",3.8523,0.857522191161,2.6728832519274555
"CC[C@@H]1CC[C@@H](C)[NH+]1CCS(=O)(=O)c1ccc(C#N)cc1
",1.1777799999999998,0.899314197324,4.4901964466210185
"Cc1ccc2[nH]nc(C(=O)OC[C@H](C#N)Cc3cccs3)c2c1
",3.4721,0.71264706018,3.1984687180190665
"CCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1
",3.33348,0.255028354789,2.4145562528990503
"O=C(C[NH+](CCc1ccccc1)[C@@H]1CCOC1)Nc1ccccc1
",1.5416,0.8184562778579999,3.675410012583441
"O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21
",4.8827,0.3892104801,2.4376964585757293
"CNC(=O)c1cc(OC)ccc1NC(=O)C[C@@H](C)C(C)C
",2.6755,0.843364197544,2.481549988054825
"O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@@H]1CCCO1
",3.6425,0.915941562539,2.8231148116466738
"CC(C)Cn1cc(NC(=O)c2ccccc2C(=O)c2ccccc2)cn1
",4.0224,0.660484789967,2.012840923975096
"Cc1c(C(=O)O[C@@H](C)[C@H]2CCOC2)nnn1-c1ccc(F)c(Cl)c1
",2.95002,0.783172277794,3.3617912806741885
"COc1ccc(NS(=O)(=O)c2cc(F)ccc2OC)cc1Cl
",3.2971,0.8870546827670001,1.8227033571867568
"COc1cc(Cl)c(NC(=O)[C@H]2CCCN2C(=O)c2ccco2)cc1OC
",3.1935,0.850903210346,2.536446364387233
"CN1C[C@H](C(=O)NC[C@H]2CCC(C)(C)c3ccccc32)CC1=O
",2.4361,0.931193842261,3.259412471816444
"C[C@@H]1SCCN(C(=O)c2ccc3nncn3c2)[C@@H]1C
",1.6953,0.8015404813670001,3.684791193649177
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)c1cc(=O)[nH]c2ccccc12
",1.9645,0.7435041010079999,2.7191865790085963
"O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCc2ccccc2C1
",3.4347,0.6865703131800001,2.5617994617358657
"C[C@H](CNC(=O)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccsc1
",3.6743,0.802436406593,3.117842776588285
"C[C@@H]1CCC[C@@]([NH3+])([C@@H]2CCC[C@H](S(C)(=O)=O)C2)CC1
",2.1707,0.794174519574,4.510125754261964
"COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
",2.3375,0.7692323118690001,1.944095749305195
"C[C@@H]1CC([NH+]2CCC[C@@H]2c2cccc3c2OCCO3)C[C@@H](C)O1
",2.1336,0.909875959275,4.826215806532087
"COC(=O)Cc1ccccc1NC(=O)c1ccc(C#N)cn1
",1.92108,0.87503721252,2.062599287707849
"CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)c(F)cc2Cl)cn1
",3.75332,0.724884121519,3.259872567303628
"CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCc3cc(F)ccc3F)c21
",4.37362,0.390147950263,2.440035991208441
"C[NH+](CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1ccc(F)c(F)c1
",0.2656,0.697458177025,3.4289504609421546
"CC(C)[C@@H](Sc1nnnn1C(C)C)C(=O)NC(C)(C)C
",2.2854,0.846054306937,3.1805901680859447
"Cc1cccc(NC(=O)NCc2cnn(-c3ccccc3)c2)c1
",3.50242,0.757283525872,1.8644823676925475
"N#CC1=C(N)N2C(=C(C#N)[C@@]13C(=O)N(Cc1ccc(Cl)cc1)c1ccccc13)Sc1ccccc12
",5.17956,0.507867687873,3.774667127704968
"C=C(C)CN(CC)C(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1
",4.07164,0.429200259863,2.643503402650829
"O=C(NC[C@@H](O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1
",1.5233,0.752226784977,2.4292266762450723
"O=C(NC1=NCCS1)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1
",3.7373,0.7543720317929999,3.4997024872479368
"[NH3+][C@H]1C=C[C@@H](C(=O)NC2COC2)C1
",-1.3119999999999998,0.5512702105430001,4.665534564236052
"Cc1cc(NC(=O)Cc2c(C)noc2C)ccc1Br
",3.54356,0.91756406388,2.0498521979623856
"COc1ccc(Cl)cc1CN(C)C(=O)N[C@@H](C)CCSC
",3.6316,0.808120758923,2.6611094443879644
"[NH3+]C1CCC(c2nc(-c3ncc(Cl)cc3Cl)no2)CC1
",2.7065,0.919820861197,3.2426850261606686
"CCOC(=O)C#CC(OCC)OCC
",0.952,0.290923724554,3.0804121646395064
"CON1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
",0.447,0.34937517825000003,2.42316707744272
"O=C1N=C([O-])/C(=C\c2cccn2-c2ccc(C(=O)[O-])cc2)C(=O)N1
",-0.7672,0.7760796324789999,3.403618567480259
"O=C(NC[C@@]1(O)CCSC1)C1(Sc2ccccc2)CCCC1
",3.0757,0.8564074656630001,3.579999505029192
"COc1ccccc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
",2.0877,0.932649416,2.9996701817258864
"COc1ccc(-c2csc(NC(=O)c3cccc4ncccc34)n2)c(OC)c1
",4.6278,0.513229870265,2.05769985235497
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCC(=O)Nc1ccncc1
",2.6947,0.484734831382,2.111967401438454
"O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]Cc3cnn(-c4ccccc4)n3)CC2)cc1
",1.3982,0.470831747299,3.6614031411954335
"Cc1ccccc1NC(=S)NNC(=O)c1ccccc1F
",2.76552,0.58639439783,1.77778807936307
"CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C#N
",3.24518,0.830271684387,2.829952359367722
"Cc1cc(=O)oc2cc(OCC(=O)OCc3nc4ccccc4s3)ccc12
",3.83332,0.374055094301,2.2659809914238203
"C[C@H](C[C@@H](O)c1ccccc1)NC(=O)Cc1cccs1
",2.919,0.8513489077799999,2.7788342938291883
"C/[NH+]=C(\NCc1ccc(Br)cc1F)NC[C@@H](C)C#N
",0.49348,0.568295070482,3.8264484641480183
"S=C1N(c2ccccc2)CN(CCN2CCOCC2)CN1c1ccccc1
",2.8473,0.7315018451369999,2.3741826926072527
"Clc1nc(SCc2cccc(Br)c2)ns1
",4.2463,0.758652786926,2.5707885749756514
"COC(=O)[C@H]1CN(C(=O)c2cccc(OC(F)F)c2)c2ccccc2O1
",2.8688,0.775909858996,2.7267399365684764
"Cc1cc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)on1
",3.24622,0.65931075049,2.737839005289464
"C[C@H](Oc1ccccc1)C(=O)N1CCOC[C@@H]1C(N)=O
",0.1666,0.8724578177879999,2.8264908293988817
"CCC(CC)[C@H](CNC(=O)c1cnc2sc(C)cn2c1=O)[NH+]1CCCC1
",1.27772,0.772589173264,4.337842360172272
"CC(C)c1n[nH]c(=S)n1CCNC(=O)Cc1cccs1
",2.48449,0.805085047527,2.5458641470397883
"C[NH+]1CCN(Cc2cccc(NC(=O)c3ccc(I)cc3)c2)CC1
",1.8738,0.72342943775,2.9333746100100857
"Cc1noc(CCCNC(=O)[C@@H]2CCCC[NH+]2Cc2ccncc2)n1
",0.45942,0.727760598743,4.2228697068843735
"CSc1cc(C(=O)NCCCC2CCCC2)ccn1
",3.5037,0.624956949442,2.207402789678364
"O=C(NC[C@@H]1CCCO1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
",0.7556,0.806574163776,2.934623537865232
"CCCc1cc(NC(=O)NCC2CCC(C(N)=O)CC2)n(C)n1
",1.7858,0.7493251906,2.4907484268199878
"O=C(CS(=O)(=O)c1ccc(O)cc1)N1CCCc2ccccc21
",2.1453,0.938271556168,2.1158498321454324
"C[C@@H](NC(=O)c1ccccc1F)c1cccc(-n2cccn2)c1
",3.5024,0.783449943127,2.4044924942428416
"Cc1noc(CCNC(=O)C(=O)Nc2ccccc2N2CCCCC2)n1
",1.66572,0.7961716658169999,2.2368559510021218
"N#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
",2.03448,0.754674682027,2.078852687971642
"Brc1ccc2sc(C[C@H]3C[NH2+]CCO3)nc2c1
",1.5635,0.921981721526,4.124909652759913
"O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(F)cc1
",4.212,0.641073533448,1.7133525890569563
"O=C1NC2(CCCCCC2)C(=O)N1C[NH+](C1CC1)[C@H]1CCc2ccccc21
",2.3235,0.8027850048340001,4.536622367694664
"CCn1c(C[C@]2(O)CCC[NH2+]C2)nc2ccccc21
",0.687,0.8678258685789999,3.8379573291291917
"O=C1CCc2cc(NC(=O)NCCCN3CCCCCC3=O)ccc2N1
",2.4855,0.705773013205,2.2993925663867376
"CNC(=O)c1ccc(C[NH2+][C@H](C)c2cccc(OC(C)C)c2)cc1
",2.658,0.818259372736,3.2314160126820535
"C[C@H](c1ccc(F)cc1)N1Cc2cc(NC(=O)COc3ccccc3)ccc2OCC1=O
",4.3254,0.60123472423,2.7267315357233226
"CCOC(=O)ON1C(=O)c2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1
",3.2494,0.499539142254,3.0697110640711127
"Cc1ccc([C@H]2CSCCN2C(=O)c2ccc(NC(=O)C(C)C)cc2)o1
",4.11282,0.8439799637700001,2.870189883881439
"CCC[NH+]1CCC(N(C)Cc2c[nH]nc2-c2cccs2)CC1
",2.0273,0.858734659108,4.166145712955988
"COCCCC(=O)N[C@H](C(N)=S)C1CCCCC1
",1.7642,0.5514516942909999,2.742957266142044
"CCn1cc([C@H](NC(=O)CCC[NH3+])c2ccc(F)cc2)c2cc[nH+]cc21
",1.8421,0.6703240868720001,4.138272685123145
"CC[C@](C)(NCC(=O)OC)c1nccs1
",1.5309,0.783799551849,3.4002654580159577
"O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCOCC1
",3.3092,0.511034739947,2.2757815896069964
"CCc1ccccc1Nc1nc(N)nc(C[NH+](C)C2CCCCC2)n1
",2.1072,0.7526123726839999,3.71906584555754
"CC(=O)N1CCCN(C(=O)NCCCc2nc3ccccc3s2)CC1
",2.4927,0.851276312552,2.177237774638181
"O=C(NC1CCCCC1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1
",4.0452,0.712751844329,2.273377763201216
"CCOC(=O)c1cc(NC(=O)Nc2cccc3ccccc23)c[nH]1
",3.9886,0.6126014523619999,2.147189994625471
"O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCc2ccc(Cl)cc2C1
",3.8159,0.8674240423890001,2.804615637306096
"C[NH+]1CCC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
",1.0382,0.713872680336,3.0277440960052786
"O=C1N=C([O-])/C(=C\c2ccc([N+](=O)[O-])cc2Cl)C(=O)N1
",0.6402,0.495415142749,3.0856157953914387
"C[C@@H]1CCCN(C(=O)CN(Cc2cccnc2)C[C@@H]2CCCO2)C1
",2.3211,0.80356877587,3.01261014568977
"C[C@H]1CC[C@H](CO)C[NH+]1Cc1cc2c(cc1O)OCO2
",0.2966,0.762275181698,4.588854730752423
"COc1ccc(C(=O)N(C[C@@H]2CCCO2)C[C@H]2CN(C(=O)c3cccs3)CCO2)cc1
",2.9191,0.651274837235,3.1136331332142384
"COc1cc(OC)c(NC(=O)CSc2ccccc2C)cc1F
",3.88212,0.787547998176,1.9328198210507583
"C[C@H](NCC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
",4.243,0.645765906461,2.205954220302049
"CC[C@H](C)[C@H](C)NC(=O)NCc1ncn(C)n1
",1.0489,0.817375030025,3.4661535365360088
"O=C(NC[C@@H]1C[C@@]12CCc1ccccc12)Nc1cccnc1-n1cccn1
",3.2929,0.737858983674,3.8281430777538366
"Cc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1[N+](=O)[O-]
",2.20304,0.408627354472,2.4716254872595482
"C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O
",1.75078,0.765540481419,3.358993018230548
"COC(C)(C)CNC(=O)NCc1nccn1Cc1ccccc1
",2.1556,0.8250996198739999,2.331004151672058
"Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccccc1)SCC(O)=N2
",2.97532,0.861109315981,3.8665192356693066
"O=C(CCNc1ncccn1)Nc1ccc(OC(F)(F)F)cc1
",2.8159,0.847918218197,2.059704743388036
"CN(C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1)C1CCOCC1
",3.1292,0.897488398845,2.7685746708959997
"N#CC1=C(N)OC(c2ccccc2)=C(n2nnnc2N)[C@@H]1c1ccccc1
",2.08898,0.737041307465,3.2348325830532385
"C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@H](C)O1
",3.6026,0.796011994198,2.7106976481136087
"Cn1ncnc1CCNC(=O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1
",2.1761,0.8660752072910001,3.1803870394148572
"Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1NC(=O)C1=CSCCO1
",1.87582,0.823807041034,2.5351364881538103
"Cc1cccc(Cl)c1NCC(=O)NC(=O)NC1CCCC1
",2.82872,0.795236816811,2.0811948590240856
"COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCCC3)cc(OC)c1OC
",4.43138,0.611591757236,2.4407318203132733
"CNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1OC
",1.3045,0.777002907465,2.1049474193278983
"CO/N=C\[C@@H](C#N)c1ccc([C@H](C#N)/C=N\OC)nn1
",0.95536,0.570078123437,4.722375444783497
"COc1ccc2c(c1)[C@H](N)[C@H]([NH+](C)CC(C)(C)C)CC2
",1.5706,0.888197179103,4.37220655261477
"COC[C@H](NC(=O)c1cc(-c2ccc(OC)cc2)c(C)s1)C(N)=O
",1.96222,0.8045871442579999,2.6931281826016846
"CCOC(=O)C[C@](C)([NH3+])c1ccc(F)cc1
",1.236,0.7944702143160001,3.1357875033338796
"CCn1c(=O)n(CCC(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)c2ccccc21
",3.5939,0.5679894760090001,2.7007216346616154
"Cc1ccc(CNC(=O)NC[C@@H](CC(C)C)C(=O)[O-])s1
",1.2679200000000002,0.804166825116,3.225906045797976
"CCN(CC)C(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1
",1.8712,0.845197799574,2.4647612105526484
"Cc1cccc(Cn2nccc2NS(=O)(=O)c2ccc(C#N)cc2C)c1
",3.22072,0.7392704476790001,2.356740553741849
"COc1ccc(C(=O)N2N=C(c3ccco3)C[C@@H]2c2ccc3nccnc3c2)cc1
",4.2229,0.49351774942,2.8893914393218854
"Nc1nc(N2CC(C(=O)[O-])C2)ccc1[N+](=O)[O-]
",-1.2419,0.542518812008,2.9955465818405558
"CC(C)CC(C)(C)C(=O)N(C)CCNS(C)(=O)=O
",1.0663,0.767384617254,2.6911446567611463
"CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(Cl)s2)cc1
",4.1358,0.8576884095399999,1.9098275185991136
"Cc1nc(C(C)(C)NC(=O)[C@H](C)Cc2c(C)n[nH]c2C)sc1C
",3.3299800000000004,0.8649072253100001,3.5085485185464083
"CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2nc(C3CCCCC3)no2)CC1
",2.1824,0.6810530332629999,4.077202405538445
"CN(C(=O)c1ccc(F)cc1O)[C@H]1CCCN(c2ccccc2)C1=O
",2.7989,0.927137289403,2.6770459554476496
"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1
",0.9625,0.849317664988,2.8845371499898182
"Cc1c(Cl)cccc1NC(=O)CCNC(=O)N1CC[C@H](C)[C@@H](O)C1
",2.38932,0.7773054837260001,2.910519576259201
"CC(C)n1ncc(C(=O)NCC[C@@H](O)c2ccccc2)c1C(F)(F)F
",3.3363,0.819910217402,2.804737338770209
"C[C@H](SC(=S)N1CCCC1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
",2.7766,0.777600239498,3.0289997095821675
"O=C(C[n+]1ccccc1)NO
",-0.5205,0.354647282631,2.7000668375379235
"CC(C)(C)n1cc(NC(=O)[C@H]2CCOc3ccccc32)cn1
",3.1429,0.913944800345,2.9450249392723684
"CC[C@H](C(=O)NC1CC1)N(c1ccccc1)S(C)(=O)=O
",1.5098,0.873326175048,2.576547071439
"Cc1nc(SCC(=O)Nc2cccc3ccccc23)oc1C
",4.17544,0.7057541638060001,2.0548706099340097
"Cc1cccc(OCC(=O)NNC(=O)NC2CC[NH+](C)CC2)c1
",-0.61868,0.581481010431,3.201963441612888
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1CCCC(C)(C)[NH3+]
",-0.4615,0.7127898469339999,5.786376815332303
"O=C1CCCN1CC[C@@H]1CN(C(=O)[C@H]2CCCS2)c2ccccc21
",3.0249,0.8337169436509999,3.4963591566787815
"NC(=O)c1ccc(C(F)(F)F)nc1NCC1(O)CCCC1
",1.9163,0.7973317557790001,2.6273173046426965
"CC[NH+]1CCC[C@@H]1CN(C)c1nc(Cl)nc(OC(C)C)n1
",0.8156,0.855715491446,4.71413777152942
"C[NH2+]CC/C=C(/C)[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.1194,0.602436476021,4.594777616803566
"CC(C)CNC(=O)CNC(=O)C(=O)Nc1ccc2ccn(C)c2c1
",1.0052,0.724436868501,2.2635831536403668
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NC[C@@H](CCO)c2ccccc2)C1
",0.5174,0.603447915127,4.091280589368763
"CCOc1cccc2c1CC[C@H]2NC(=O)NCCC(F)(F)F
",3.3242,0.8595689108560001,2.776066276782029
"CCN(CC)C(=O)c1cn(C2CCC(NC(=O)C(C)(C)C)CC2)nn1
",2.4061,0.88525278529,2.593287435271666
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccc(N(C)C)cc1
",4.113,0.832736613564,2.065843573970703
"CCN(Cc1ccccn1)[C@H](C[NH3+])c1ccccc1F
",2.0258,0.8798554215250001,3.1792212954605947
"CC(=O)NCCC1=c2ccccc2=[NH+][C@@H]1/C=C1\C(=O)N(c2ccc(C)cc2)C(=S)N=C1[O-]
",-1.22878,0.468395865186,4.2547617363922186
"CC[C@H]1C(=O)NCCN1Cc1cn2ccccc2c1C#N
",1.52138,0.937035167737,3.1401228451976824
"COc1ccc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)cc1O
",3.312,0.623506973776,2.3343378295832355
"O=C1N[C@@H](c2cccc3c2OCO3)N2CCCC[C@H]12
",1.3982,0.837635628116,3.38390529621328
"CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)CC)ccc21
",1.9406,0.857947598319,2.4106918187252195
"CC(C)c1cccc(NC(=O)c2ccc(=O)n(C)n2)c1
",2.156,0.933163585087,1.9656299212655632
"CCNC(=O)CN1CCN([C@@H](C)C(=O)N2CCc3ccccc32)CC1
",0.7179,0.8698729558130001,2.55605138185223
"NC(=O)c1ccc(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cc1
",0.3662,0.8387027516140001,2.922666620792027
"C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1N1CCOCC1
",0.8593799999999999,0.7626964257909999,3.599370774453828
"COc1ccc(NC(=S)N/N=C/c2cccc(OC)c2O)cc1
",2.7299,0.442107531967,2.0566692404294558
"O=C(OCC(=O)N1CCCC1)C1CCN(c2ccc(Cl)cn2)CC1
",2.117,0.78042675065,2.1100200949599177
"NC(=S)/[NH+]=N/c1c(O)[nH]c2ccc(I)cc12
",0.8859999999999999,0.35633652841700003,3.9934362375860935
"Cc1csc(C(C)(C)[NH2+]CC2CCN(C(=O)OC(C)(C)C)CC2)n1
",2.89712,0.896909580873,3.3065064134574733
"O=C(NCc1n[nH]c(=S)n1C1CC1)Nc1ccc(-n2ccnn2)cc1
",2.1779900000000003,0.6096798506600001,2.6337743130997198
"Cc1cc(C)c(C(N)=O)c(N[C@H]2C=C[C@H](C(=O)[O-])C2)[nH+]1
",-0.67706,0.7403438634620001,5.076937532695586
"COc1cccc([C@@H](NC(=O)[C@H](C)c2cccs2)c2nccn2C)c1
",3.4995,0.7196532477259999,3.1139515216931413
"COc1ccc(NC(=O)c2ccccc2SCc2ccc(F)cc2)cc1OC
",5.3875,0.525884810551,1.8384002369703565
"CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N3CCC3)c2c1C
",1.95532,0.814314738454,3.5569022545364266
"CCCn1c(C)nnc1S[C@H](C)c1ccc(OC(F)(F)F)cc1
",4.7484199999999985,0.677273836811,2.79711537136572
"Cn1cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2F)c2ccccc21
",2.0798,0.6979284040360001,2.2388024067452044
"CCCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cccc(C(F)(F)F)c2)n1
",4.4392,0.426217445544,2.7969035764154904
"Cc1n[nH]c(-c2ccc(C(=O)NC[C@H]3CCC[C@@H](C)C3)cc2)n1
",3.3362199999999995,0.8927331462,3.1298866851031573
"C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1ccccc1
",2.8251,0.6561904561199999,2.702569140361064
"Cc1ccc([C@@H](CNC(=O)c2cccnc2NC(C)C)[NH+]2CCCC2)cc1
",2.36012,0.7047232529340001,3.7921451166734648
"CCc1[nH+]n(C)c2c1NC(=O)CN2C(C)(C)C
",0.9586,0.80212594934,4.151349658763634
"CC(C)N1C[C@H](C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)CC1=O
",0.2069,0.778994694788,4.497552305345095
"Cc1csc(C[S@](=O)CCCc2csc(C)n2)n1
",3.0979400000000004,0.8127425973819999,3.4167266417076534
"CC(C)(C)[NH2+]CC(=O)N[C@@H]1CCCc2ccccc21
",1.5421,0.859551908995,3.4076132626296527
"C[C@@H]1CCC[NH+](Cc2csc(NC(=O)c3cn(Cc4ccccc4)nn3)n2)C1
",1.85,0.669936051982,4.013036599039982
"COc1ccc(N2C[C@H](c3nc(-c4oc5ccc(OC)cc5c4C)no3)CC2=O)cc1
",4.32892,0.455646036355,2.9149156768553777
"CCCc1cc(NC(=O)C(=O)N(C)Cc2cccs2)n(C)n1
",2.0312,0.861388320035,2.63652133953228
"O=S(=O)([N-]c1ccccc1Cl)c1ccc(-n2cccn2)cc1
",3.9198,0.7026231028380001,3.003806873670273
"CC(C)CC(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1
",2.7796,0.833591569744,1.8096316840926467
"Cc1noc([C@@H]2CCCN(CC#N)C2)n1
",1.081,0.686304545535,3.0549946870399123
"C[C@@H](Nc1ncccc1C#N)c1ccc(Cl)cc1
",3.77978,0.883156962069,2.449301302341139
"CCN(C(=O)C[NH2+][C@](C)(CO)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",-0.0833,0.6834885991670001,4.199925869965496
"Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)c(S(=O)(=O)N3CCCC3)c2)c1
",2.31264,0.636377040362,2.5789657945620004
"Cc1nn(CC(=O)[O-])c(C)c1NS(=O)(=O)c1cccc2cccnc12
",0.5988399999999999,0.726140181507,2.693279329822129
"CC(=O)c1cnc2n(c1=O)CCS2
",0.5516,0.49542397385,2.7460628269319027
"CNC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1
",2.5826,0.827964536687,2.6103638019881483
"Cc1c2c(cc3c1oc(=O)c1ccccc13)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO2
",3.68952,0.480167385409,3.5657438129579706
"COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1Cl
",2.3938,0.870490726097,2.316046575836838
"COc1ccc(NC(=O)CCNS(C)(=O)=O)c(Cl)c1
",1.2264,0.8374873472390001,1.8711095770086812
"CSCC(=O)NC[C@H](O)c1ccco1
",0.7922,0.7745172965989999,2.847847561936941
"CC[C@@](C)([NH3+])C(=O)N(C)CCOc1cc(C)cc(C)c1
",1.55124,0.8666316224930001,3.307998547007457
"CCn1nc(C)c(C[NH+](C)C[C@@H]2CCOC2)c1C
",0.57104,0.8465697290240001,4.368231624834523
"Cc1cccc(C(=O)Nc2ccccc2SCc2ccsc2)c1
",5.60112,0.597799307827,1.9767374767625832
"CCOCCO[C@@H](C)C(=O)N1CC[C@@H](C)[C@H](O)C1
",0.6573,0.724668739087,3.385678710687774
"Nc1c2sc3nc4ccccc4n3c2nc[n+]1NC(=O)Nc1cccc(Cl)c1
",3.3959,0.380376191468,3.0831682284233475
"CCN1CCN(C(=O)c2n[nH]c(C(C)C)n2)C[C@H]1C
",1.0943,0.900101992227,3.2280629611894387
"C[C@@H](NC(=O)OCCO)c1ccsc1
",1.5276,0.807900372855,2.740543419925105
"CC(C)NC(=O)[C@@H]1CCC[C@@H](NC(=O)NC[C@@H](C)Nc2ccccc2)C1
",2.8696,0.598765034444,3.147934050691209
"COc1cc(C(=O)Nc2ccc(C)cc2C)ccc1OC(F)F
",4.16574,0.864129569307,1.7863859268199889
"Cc1ccccc1C1(CNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CC1
",3.5602400000000003,0.822275698866,2.2810927614029897
"Cc1ccsc1C(=O)NC1CCC([NH3+])CC1
",1.33942,0.812546613892,3.0356192445791006
"Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)cc(-n2cccn2)n1
",2.19962,0.847715625272,2.4042296918928105
"O=C(c1ccccc1Cn1cncn1)N(CCC(F)(F)F)C1CCC1
",3.2735,0.788323556366,2.532355631781037
"CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1
",3.51272,0.780559538982,3.0183444780428235
"O=C1N=C([O-])[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1c1ccc(Cl)cc1
",1.9215,0.50229028635,4.332486550619444
"N#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2
",2.72536,0.533204098818,3.003730594015
"Cn1cc([C@@](C)(O)CN[C@@H](c2cccs2)C2CCCC2)cn1
",3.2102,0.846366705482,3.558381358227169
"C[C@]1(c2cccc(C(=O)OCC(=O)c3ccc4c(c3)CCCC4)c2)NC(=O)NC1=O
",2.6597,0.44991711549,2.88803447922316
"C[C@@H]1CC(O[C@@H]2CCC[C@H]([NH3+])C2)C[C@@H](C)C1
",2.3808,0.7713722764129999,4.464457712121281
"Cc1noc(C)c1[C@H](C)NC(=O)NCC(=O)NCC(=O)[O-]
",-1.48226,0.6197921201600001,3.3969241638790013
"CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Cl)ccc21
",3.5744,0.697500370315,2.695587338858745
"C[C@]1(c2ccccc2)CN(C(=O)C=C2CCSCC2)CCO1
",3.214,0.7725688934550001,3.5937958992599612
"Cc1nc2ccccn2c1C[NH2+][C@H]1CCCC1(C)C
",2.28482,0.901849426191,4.001562270854132
"CCCc1noc([C@@H](C)N2CCN(C[C@@H](O)c3ccco3)CC2)n1
",2.0273,0.8336843844949999,3.315323103167076
"CCC[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)cc1C
",2.8917200000000003,0.83221867268,2.9492876026256543
"O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1
",3.4723,0.7482070043379999,2.1087217971559693
"CSc1ccccc1NC(=O)[C@H]1CCCN(c2cc(-n3nc(C)cc3C)ncn2)C1
",3.85614,0.609519607776,2.931973704730895
"C[NH+]1CCC[C@@H](CNC(=O)c2cc(Cl)ccc2OC(F)F)C1
",1.5959,0.866839681909,3.9758529129020017
"N#Cc1ccccc1OCC(=O)NNC(=O)c1ccc2c(c1)CCCC2
",2.27708,0.8302258812919999,2.1111236433098157
"COc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)c3nc4ccccc4s3)nc12
",5.04882,0.417636991321,3.012053496230495
"Cc1cccc(/C=C(\C[NH2+]C(C)C)C(C)C)c1
",3.00622,0.795055674085,3.341168588529519
"CC(C)c1nc(S(=O)(=O)N(C)Cc2nc3c(s2)CCCC3)c[nH]1
",2.6891,0.8913893376350001,3.2046972248969103
"CCC[NH+](Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C1CCSCC1
",2.267,0.869301187032,4.226470116620466
"CC1(C)CCCC[C@@]1(C[NH3+])[NH2+]C[C@H]1CCCO1
",0.3097,0.749244297037,4.983993126837012
"C[C@@H]1CCC/C(=C/c2ccc3c(c2)OCO3)C1=O
",3.1878,0.7011941490770001,2.84984009454441
"O=C1c2ccc(Br)cc2C(=O)N1c1ccc(I)cc1
",3.8543,0.495376971681,2.0100846474432394
"CC(C)N(CC(=O)N1C[C@H](C)O[C@H](C)C1)c1ccc(F)cc1
",2.6763,0.85368798875,3.0623374021832133
"[NH3+]C1(c2ccccc2Cl)CCC1
",1.9611,0.6918375551479999,2.9535345684008436
"C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1)CC(=O)N2
",2.8666,0.7086358477979999,3.4903718370617725
"COC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2cccc(Br)c2)c1
",3.2752,0.7720020892530001,2.3500340526844
"C[C@H]([NH2+][C@H]1COc2ccccc21)c1ccccc1N(C)C
",2.5107,0.93268227481,3.8160868961978567
"CC(C)[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)Nc1nccs1
",2.924,0.759046519509,3.2168425709204267
"O=S(=O)(NC[C@@H]1CN2CCCC[C@@H]2CO1)c1c(F)cccc1F
",1.4964,0.906277682112,3.2246515694495788
"CC(C)CN1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
",3.2976,0.811189304251,2.109970542204604
"COc1ccc(OC)c(N/C([S-])=[NH+]\N2CCOCC2)c1
",-0.6536,0.456196730789,3.356238062597916
"CCN(c1cccc(N)c1)S(=O)(=O)CCOC(C)C
",1.8499,0.781514512518,2.4853684005380927
"C[C@H](Sc1nnc(-c2cccs2)n1N)C(=O)Nc1cccc2ccccc12
",3.9929,0.38025343353,2.6516450090887425
"O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1ccc(Br)c([N+](=O)[O-])c1
",0.7817,0.49589827625,3.7740609042950215
"COC(=O)N(C)c1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)cc1
",2.7222,0.776748989935,2.2405708616050326
"CC(C)N1CCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)CC1
",1.1292,0.839779754351,2.665391137738101
"C[C@@H]1CCCN(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)[C@@H]1CO
",2.1522,0.890651801153,3.0994101625959414
"CC(C)[C@@H](CO)NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
",3.1514,0.747699164122,2.595238974794567
"Cc1cc(C[NH2+]CCOCC(F)(F)F)ccc1Br
",2.39982,0.798274098824,3.4864295547203303
"CCCC[C@H](CC)[C@H]1OC[C@@H](C[NH+]2CCCCC2)O1
",2.0131,0.768442936766,5.140003057391207
"CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2cc[nH]n2)C1
",3.3493,0.666957545312,3.4330256847482765
"CCCN(C(=O)[C@@H]1CSc2ccccc21)[C@H]1CC[NH2+]C1
",1.4502,0.920654220242,4.400208354976752
"CC(C)C(=O)Nc1nc([O-])c2nccnc2n1
",0.0879,0.8075757678000001,3.0497693641646144
"Cc1nc(C)c([C@@H](C)[NH2+][C@H]2CC(C)(C)OC2(C)C)s1
",2.73044,0.921507189766,4.663828526982512
"CCOC(=O)[C@H](C)N(C)Cc1cc(F)c(F)cc1F
",2.4873,0.609947566369,2.7185750913669526
"CCOC(=O)c1ccc([N-]S(=O)(=O)c2c(F)cccc2F)cc1
",3.5356,0.7621481448270001,2.98088263011669
"CC(C)n1ccc(CN(c2ccccc2F)S(=O)(=O)C(C)C)n1
",3.3479,0.795796597281,2.6521412618075804
"C[C@@H](CNC(=O)c1c(F)cccc1Br)N1CCOCC1
",2.0387,0.912464486435,2.7173260091679388
"CC(=O)N1CCN(C(=O)CNC(=O)CCC(C)C)CC1
",0.2295,0.80421998049,2.005797846673488
"O[C@H]1Cc2ccccc2[C@H]1[NH2+]Cc1nccn1Cc1ccccc1
",1.6531,0.757278629857,3.674403728726452
"N#CC1=NN(c2ccc(Cl)cc2)[C@@H]2CN(c3ccccc3)CCN2C1=O
",2.71448,0.816640944044,3.154474714229173
"N#Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)cc1Cl
",2.28268,0.780113929554,2.2914975571473093
"CCCCN1C(=O)COc2ccc(NC(=O)c3ccccc3OCC)cc21
",3.8631,0.7799256048119999,2.0598454423575028
"Cc1csc([C@H](Nc2nc(-c3ccncc3)nc3c2CCC3)C2CC2)n1
",4.35542,0.699075551602,3.2261133296137894
"C[C@@H]1CCc2c(C#N)c(NC(=O)/C=C/c3ccccc3Cl)sc(=S)c2C1
",5.77937,0.51506037333,3.124477344366161
"O=C(CC[NH+]1CCOCC1)c1ccc(Cl)cc1
",0.8279,0.820121878219,3.5102935834104136
"Cc1n[nH]c(C)c1NC(=O)NC1(c2ccc(F)cc2F)CCOCC1
",3.13214,0.7850664124169999,2.794690796616204
"CNC(=O)c1cc(N)nn1C
",-0.6381,0.5889160215429999,2.6970135988966994
"COC(=O)CSc1nc2ccccc2nc1C(F)(F)F
",2.9137,0.638835812337,2.365187124062766
"C[C@H](OC(=O)[C@H](C)c1ccc2c(c1)OCCO2)[C@@H]1CCOC1
",2.5295,0.798873867763,3.493318510014486
"CCN1CCN(C(=O)[C@H](C)[NH+]2CCCCC2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O
",2.0553,0.737877417771,4.090120191609151
"COc1cccc(C(=O)N2C[C@H](C)OC[C@@H]2C)c1OC
",1.9532,0.8530295091779999,2.9099645257025784
"CN(c1ccc(F)cc1)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",3.1805,0.7850960830660001,2.5246171781199216
"CCOC(=O)c1csc(N(C)C(=O)c2cnc3ccc(F)cc3c2)n1
",3.2837,0.657260862697,2.4370664010118066
"CN1C(SCc2ccccc2)=N[C@@H]2CS(=O)(=O)C[C@@H]21
",1.3868,0.8360817873440001,3.332291193649178
"O=C(Cn1cnc2cc(F)ccc2c1=O)NCc1ccco1
",1.445,0.7988827679230001,2.09994093960434
"C[C@H]1CCCC[NH+]1Cc1nc(-c2cccc(Cl)c2)no1
",2.3473,0.945213568297,4.1138675061703855
"CCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3cccc(F)c3)o2)cc1
",2.8505,0.6904243655940001,2.2057619942266857
"CS[C@@H]1CC[C@H](NC(=O)c2cccc(I)c2)C1
",3.3051,0.822809205438,3.1054652422216265
"C[C@@H](NC(=O)c1ccnc(OC(C)(C)C)c1)c1ccc(NC(N)=O)cc1
",3.2405,0.752138987147,2.6767423111955875
"O=C(NNC(=S)NC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
",2.9427,0.5580809301749999,1.8417878498969105
"Cc1ccn([C@@H](C)c2nnc([S-])o2)n1
",1.08962,0.70201916761,4.231369455428064
"C[C@@H](CNc1nc(C2CC2)no1)CC1(C)OCCO1
",2.1481,0.854296775468,3.688321245213107
"C#CCN1CCN(C(=O)C[NH+]2CCC[C@H]2c2ccccc2)CC1
",0.1838,0.824104003282,4.15724268134572
"Cn1cc(NCCN2CCOCC2)cn1
",0.1642,0.7884262336869999,2.241915636286434
"COc1ccc(N2CCN(C(=O)c3cnc(C4CC4)nc3)CC2(C)C)cc1
",3.1036,0.821599970878,2.522235880866363
"Cc1cc(C)cc(NNC(=O)CSc2nnnn2C)c1
",1.06234,0.6416078075580001,2.356614421765064
"O=C(Nc1ccccc1I)c1ccc(Cl)c([N+](=O)[O-])c1
",4.1051,0.459133823669,1.887540131055772
"Cc1c[nH+]c(N2CCC[C@H](c3cc(=O)[nH]cn3)C2)nc1N(C)C
",0.73742,0.918825873173,4.307411601289642
"O=C(c1ccncc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[NH+](CC1CCCCC1)CC2
",2.0536,0.7720553982289999,4.164058275117433
"COCCOc1cccc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)c1
",4.1116199999999985,0.597908805094,2.230841845953906
"CCCOCc1ccccc1CNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
",3.6656,0.7594988978659999,3.801076717098852
"Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C
",2.18094,0.499190981873,2.2145082284892736
"COc1ccc([C@H]2CCCN2C(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c(OC)c1
",1.76,0.850727391752,4.4413672696168875
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)[C@@H]1CCCN(C(N)=O)C1
",-1.236,0.7211190141410001,3.878839885948104
"CC(C)OC(=O)c1ccc(OCc2ncoc2C(C)C)cc1
",3.9422,0.730632266157,2.455213899431397
"COC(=O)[C@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CC[NH2+]1
",0.1207,0.7446064922750001,4.353929450059433
"O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)CCC1=O
",3.8089,0.683922042544,2.3865556317810377
"C[C@H]1CCCCN1C(=S)NC(=O)c1ccccc1Cl
",3.2291,0.795068607467,2.474633291657229
"CS[C@@H](C)C(=O)N1CCCc2cc(C)cc(C)c21
",3.33414,0.800582002752,2.9190641797998147
"C=CC/N=C(\O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
",4.102519999999998,0.301237386004,2.713811817945988
"Cc1c(C(=O)NCC(=O)N2CCc3ccccc32)cn2nc[nH]c(=O)c12
",0.65012,0.736689912939,2.782412025846197
"NC(=O)[C@H]1CCCN(c2ccc(C(=O)N3CCCCCCC3)cc2)C1
",2.7946,0.911875023964,2.3804408455575405
"Cc1cccc(C2(CNC(=O)c3cn(CC(N)=O)nn3)CCCCC2)c1
",1.70372,0.8295009350239999,2.540008907343079
"CC(C)[C@@H](NC(=O)NC[C@H]1CN2CCC[C@@H]2CO1)c1ccccn1
",1.9411,0.869660803232,3.537585434123049
"O=C(NC[C@H](O)COCC1CC1)c1ccc(F)cc1Cl
",1.9964,0.813823666619,2.5528717334436632
"CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H]3CCCc4ccccc43)o2)c1
",4.9368,0.49296778907,2.9788783558936833
"Cc1cccc(C)c1C[NH2+]CCCC(=O)N1CCc2ccccc2C1
",2.7319400000000003,0.804644831198,2.9338108515612586
"Cc1cc(Cl)ccc1NS(=O)(=O)c1cccc(Cl)c1
",4.10262,0.891519302143,1.7211737955955244
"CSc1ncc(C(=O)N2CCC(NC(N)=O)CC2)n1-c1ccccc1
",1.8671,0.8203733185500001,2.379241268679351
"CC[C@H](NC(=O)c1ccc(=O)n(C)n1)c1ccc(Br)cc1
",2.4239,0.921194032258,2.5585400600517936
"CCc1nn(C)c(OC)c1CNc1cc2ccccc2c(Cl)n1
",3.8048,0.700756559814,2.6462682936838924
"C[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)[C@H](C)C1
",1.82578,0.8358950371349999,3.048424363779373
"CCCc1[nH]nc2c1[C@@]1(C(=O)N(CCC)c3ccccc31)C(C#N)=C(N)O2
",2.49118,0.866604046498,3.8274373668346326
"CC(C)[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)NC(N)=O
",3.2345,0.7413804591150001,3.5834223806139622
"CC(C)c1nc(CN(CCO)CC(F)(F)F)cs1
",2.6231,0.868350220794,2.6822394644534544
"COC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
",2.227,0.8158162457179999,2.780825948887045
"C[C@H](CC(=O)OCc1nccn1C)n1cccc1
",1.9161,0.7628319611259999,3.0967990398976992
"Cn1c(CCc2cccc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)c2)nc2ccccc21
",4.376,0.430742761427,2.362339020209516
"C[C@@H]1C[NH2+]CC[C@H]1N1CCCC1
",0.054000000000000006,0.604263466658,4.603065056953744
"C#CCn1/c(=N\C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc2cc(F)ccc21
",3.1416,0.357486248051,2.653955690751996
"C[C@H]1CC[C@@H](C(N)=O)CN1Cc1cnc(N)s1
",0.8111,0.849106707533,3.380162132565326
"Cc1cncc(NC(=O)C(=O)NCc2ccc(Br)cc2)c1
",2.40742,0.837356040254,2.0072047677594185
"CC[C@@H]1CN(C(=O)c2ccc(O)cc2)CCC(=O)N1Cc1ccccc1
",3.0455,0.909499062957,2.512743579094037
"O=C(NC[C@H](O)c1ccccc1F)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",3.0808,0.704221204127,3.106726974274503
"CN(Cc1cnn(Cc2ccccc2)c1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",3.8418,0.506158485374,2.3196001800135058
"C[C@@H]1CN(Cc2csc(NC(=O)CCCn3ccnn3)n2)C[C@@H](C)O1
",1.7627,0.811743047457,3.3429902811731
"CCOc1ccccc1NC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccccc1)CC2=O
",3.9386,0.653744319057,2.6927395365734714
"CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)s1
",4.7742,0.524561244429,2.1311525364314896
"CN(Cc1ccccc1)C(=O)c1ccc(CSc2ncn[nH]2)cc1
",3.3692,0.686733384022,2.067600496297711
"Cc1ccc(Sc2ccc3nn(CC(=O)NC(C)C)c(=O)n3n2)cc1
",1.87522,0.7586948691869999,2.5219868405722465
"CC(C)[C@@H]1C[NH+](C(C)C)CCC(=O)N1Cc1ccc(F)cc1
",1.8759,0.908139112718,4.013967402183213
"CNC(=O)NCC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1C
",1.73462,0.7813550852860001,2.0388438783171114
"O=C([O-])c1nc2c(F)cccc2s1
",0.7989,0.688436883268,2.848678211547288
"Nc1nnc(CNC(=O)C(Cl)(Cl)Cl)s1
",1.1067,0.802665128211,2.885074348685901
"Cc1cc(C(=O)C[NH+]2CCC[C@H](CCC(N)=O)C2)c(C)n1-c1nccs1
",1.29374,0.7238660384010001,4.3537590244495785
"CSc1ccc(/C=N\NC(=O)CC2(C)OCCO2)cc1
",2.0117,0.515111389489,2.631236443164717
"C[C@H](Cn1c(=S)[nH]c2cc(Cl)c(Cl)cc21)[NH+](C)C
",2.5386900000000003,0.835758440346,4.048293496911273
"COC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
",2.2313,0.785601984814,2.479411174003104
"Cc1nc(C(=O)NC2C(C)(C)C([NH3+])C2(C)C)n[nH]1
",-0.11198,0.705706439216,3.8189882574158105
"Cn1c(CCNc2ccc([N+](=O)[O-])cc2F)nc2ccc(F)cc21
",3.4143,0.562235754448,2.2795526662173438
"Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC[C@@]1(O)CCSC1
",2.3999200000000003,0.870889928275,3.3611417503092618
"COc1c(C)cccc1C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
",3.25632,0.363218769371,2.4066305768359832
"Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccccc1Cl
",2.3762,0.514838729463,2.3760877884830336
"CSc1ccccc1/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O
",3.1491,0.501734358214,3.082887671025801
"CCCCN(C(=O)c1cc(F)cc(F)c1)[C@H]1CCS(=O)(=O)C1
",2.3942,0.832703519573,2.7883248896445783
"Cc1nnc(NCC2(c3cccc(F)c3)CC2)s1
",3.12932,0.908377043735,2.448263389792821
"COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[NH+](Cc1ccc(C(C)C)cc1)CC2
",2.613,0.5610629799710001,3.862660810261832
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2ccccc2Cl)C1
",0.3496,0.6190576673629999,3.7949949053357983
"N#Cc1cc(Cl)ccc1N1CCC[C@H](CC(N)=O)C1
",2.30348,0.922995795357,2.708236194414848
"CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1c[nH]nc1C(C)(C)C
",3.0133,0.862870485521,3.3464295571804303
"C[NH+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cccc(Cl)c1Cl
",0.3114,0.80670974565,4.075326632952444
"CCc1cccc(Oc2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3O)cn2)c1
",3.8613,0.7360571731300001,2.90172968830627
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1
",4.48802,0.48060571882,2.5965491365603928
"C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nc(C3CC3)no2)C1=O
",2.4029,0.854036736272,3.0268063649568235
"c1ccc(-c2cnc(CN[C@H](c3ccccc3)c3ccncc3)s2)cc1
",5.0843,0.5015367280449999,2.644900607720297
"O=C1OCC[C@H]1Sc1ccnc2ccccc12
",2.6424,0.759804008615,2.835201345067608
"COc1ccc(C)cc1NC(=O)C[NH+](C)Cc1cccc(Cl)c1
",2.31042,0.852924968181,3.2606664015855014
"O=C(Cc1ccccc1)Nc1ccc(C(=O)NCc2ccc(C(=O)[O-])cc2)cc1
",2.1613,0.651217947318,2.016891983615757
"N#C[C@@]1([C@H](O)c2cc(Cl)cc(Cl)c2)CCOC1
",2.95708,0.891512747703,3.8596161423852937
"Cc1ccc(N2CCC(C(=O)NCc3ccc[nH]3)CC2)[nH+]c1
",1.67002,0.909284377175,3.355221914879065
"COC(=O)c1cccc(NC(=O)CCn2[nH]c(=O)ccc2=O)c1
",0.35200000000000004,0.790634369493,2.1859318402815258
"O=C([O-])[C@@H]1CCCCC[C@H]1NC(=O)N1CCS(=O)(=O)CC1
",-0.8748,0.697890810958,3.6391343232535593
"C[C@@H]1C[C@@H](C)CC(C[NH3+])(N(C)CCOCC2CC2)C1
",1.7816,0.7209453233419999,4.111962692662985
"O=C(Nc1ccc2c(c1)COC2)c1cc2cc(F)ccc2o1
",3.8544,0.756436698099,2.2622692706482948
"COc1cc(NC(=O)[C@@H]2C[C@H](c3cccc(C)c3)CN(C(=O)c3ccccc3)C2)cc(OC)c1
",4.89682,0.5461510775630001,2.9078439875384263
"Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1
",1.61764,0.7725392595589999,2.7820414967140876
"COCCNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
",1.9915,0.66506807827,2.0765723967501994
"O=C(Cc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)s1
",4.0397,0.757131462083,1.7886074918021428
"COc1cccc(/N=C2\C(=O)N(C)c3ccccc32)c1
",2.7924,0.8332319597069999,2.114461544379292
"Cc1cc(C(=O)N2CCN(C(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c(C)o1
",3.00714,0.8379699146899999,3.974807067648868
"Cc1cccc(-c2ncc([C@@H]3N[C@H](C(=O)[O-])C(C)(C)S3)s2)c1
",2.35062,0.934831915667,4.03511445136354
"O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1ccccc1F
",4.5622,0.426214838568,2.4503951418616228
"CCc1ccsc1C[NH2+][C@@H]1[C@H]2CCCO[C@@H]2C1(C)C
",2.5775,0.8989376735089999,4.705680726388875
"CCC[C@@H]1C[C@H]1NC(=O)c1c(C)oc(C)c1Br
",3.57734,0.900583334188,3.414570593392196
"Cc1ccc(NC(=O)c2cccn2CC(=O)[O-])cc1
",0.79872,0.894244339279,2.401758377486781
"Cc1ccc(CCCCC(=O)Nc2cn(C)c(=O)cc2C)cc1
",3.35364,0.816068746658,2.058664051819987
"CC(C)CCN1C[C@H](C(=O)NC[C@H]2CCCO2)CC1=O
",1.1762,0.805429319095,2.9818792909373433
"Cc1ccc(C(=O)Nc2ccc(Cl)cc2)s1
",3.96222,0.83045149317,1.643948475348333
"CC(C)(C)NC(=O)CNC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",3.294,0.674384579987,2.135204422989828
"CCO[C@@H](C)C(=O)N(c1ccccc1)c1nc(C)cs1
",3.54122,0.8255962467479999,2.810461174003104
"c1cnc(Sc2nnc(C3CC3)s2)nc1
",2.3567,0.7663242800489999,2.6397408111116096
"N#Cc1ccc(CNC(=O)N(Cc2ccco2)C[C@H]2CCCO2)cc1
",3.04208,0.867311941893,2.736956203829404
"O=C(Nc1c(Cl)cccc1Cl)C1CCCCC1
",4.5122,0.8057424890800001,1.74206850491748
"COc1ccc(O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
",2.97288,0.911405732734,2.131974318924975
"CC(C)NS(=O)(=O)c1cc(C(=O)[O-])cc(-c2ccc(CO)cc2)c1
",0.8961,0.818672750491,2.4966619164160537
"COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cnn(C)c3C)c(=O)n12
",0.90092,0.579372039772,4.59681784594699
"Cc1ccc(C[C@H](NC(=O)N(C)C[C@@H](C)O)c2ccccn2)cc1
",2.69602,0.85341756059,2.972110913280389
"C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1
",1.9162,0.843999736874,2.404011043490732
"O=C(CO)N1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1
",0.3523,0.841721254627,2.787699315874086
"O=C(c1cccnc1Cl)N(CC1CCC1)c1ccccc1
",4.1819,0.762486424407,2.1010728512013994
"Cn1nccc1CNC(=O)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1
",2.5157,0.656531687513,2.313812675124733
"CC(C)[C@H]1CSC(N[C@H]2CC[C@H](C)C[C@H]2C)=[NH+]1
",1.6087,0.790750580192,5.013828322705158
"COc1ccc(Cl)cc1NC(=O)CCCn1nc(-n2cccc2)c2c(C)cc(C)nc21
",4.91974,0.425944309948,2.5640106966093903
"CC[C@@H]1CCC(=O)[C@@H](CCc2ccc3c(c2)CCO3)C1
",3.9495,0.801001070098,3.172646551263224
"O=C(/C=C/c1ccsc1)N1CCC(Nc2cccnc2)CC1
",3.2594,0.866894687166,2.401234363103919
"CC(C)C[C@H]([NH3+])c1nc(-c2ncc[nH]2)no1
",0.7888,0.812055276371,3.979666930883075
"C[C@@H](CCl)CS(=O)(=O)N(C)CCS(C)(=O)=O
",0.1675,0.642956345625,3.437343853959998
"CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2S1)/C(N)=N/O
",1.5906,0.343382067296,3.3086028473809015
"CCOCCN(C)C(=O)Nc1ccc(Sc2nnc(C)s2)cc1C
",3.80634,0.7318911319660001,2.5098059383183777
"O=C(c1ccc(C[S@@](=O)CC2CCOCC2)cc1)N1CCCC1
",2.5979,0.8285755096340001,2.8291193077278667
"Cc1nc(C)c(-c2nnc(NC(=O)[C@@H]3CCC(=O)N3)o2)s1
",1.02704,0.8880670872249999,3.184943823033405
"Cc1ccc(C)c(NC(=O)[C@@H](C)S(=O)(=O)Cc2ccccc2C)c1
",3.55386,0.879596964407,2.4673666441401463
"CCN(Cc1cccc(C)n1)c1ccccc1CC[NH3+]
",2.20092,0.8767960716680001,2.8145303702902233
"CC[C@@H](NC(=O)c1ccc(C)c(F)c1)c1nc(C(F)(F)F)cs1
",4.49052,0.7928903554800001,2.82356914662272
"COC[C@@H](O)CC[NH2+][C@@H](C)c1ccc(I)cc1
",1.3130000000000002,0.737082297598,4.15718177249986
"CC(C)=CC(=O)N1CC[C@]2(CCC[NH+](Cc3ccc(F)cc3)C2)C1
",2.1893,0.846552120228,4.74918928642167
"Cc1nc(-c2cccc(C(=O)N[C@@H](C#N)C(C)(C)C)c2)n[nH]1
",2.4482,0.909018052871,3.0973364281061166
"COCCN1C[C@H](C(=O)Oc2cccc(C(C)(C)C)c2)CC1=O
",2.3844,0.6178535574340001,2.6828911955415453
"Cc1sc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c(C#N)c1C
",5.17322,0.316972376949,2.7583310463128523
"O=C(NNc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1
",3.8264,0.610859940877,2.1212582358167857
"CC[C@H](C)C(=O)COc1ccc(C)cn1
",2.38402,0.744169963353,2.752758516177309
"CC(C)CC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
",3.8127,0.841090876963,2.0496461385679807
"Cc1ccc(C(=O)NNC(=O)COc2ccccc2C#N)cc1C
",2.01512,0.8463221120479999,1.9377386593287105
"[NH3+][C@@H]1CCCN(c2nccn3nc(-c4cccc(Cl)c4)cc23)C1
",2.2604,0.786328750087,3.419118389243364
"O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O
",1.1206,0.85593158339,3.754103412731189
"C[C@@]1(CNC(=O)c2csc(S(N)(=O)=O)c2)CCCO1
",0.6944,0.869843997615,3.3028588191776027
"COc1ccccc1OCC#CCNC(=O)c1ccccc1Cl
",3.1608,0.8451521377399999,2.055143968778029
"COc1cccc(C(=O)c2ccc(O)cc2)c1
",2.6318,0.818599984855,1.5346531203020939
"O=C([O-])CC1(NC(=O)c2ccccc2[N+](=O)[O-])CCC1
",0.3873,0.630974953494,2.7198619492375915
"CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccco1
",3.3280000000000003,0.544435368094,2.5132432347742384
"Cc1cccc(NC(=O)[C@H](C)[S@](=O)Cc2cn3ccccc3n2)c1C
",3.22704,0.7522779163459999,3.3002373690851865
"C[C@@H](CC(F)(F)F)[NH2+]CCc1nc(-c2ccccn2)cs1
",2.6519,0.886891550854,3.836536782616196
"Cc1nc(CCNC(=O)Nc2ccc[nH+]c2N2CCCC2)cs1
",2.23002,0.884090333048,3.249232080666141
"CCn1ccnc1/C=C/C(=O)N1CCC(C(=O)c2ccccc2)CC1
",3.0377,0.615387546001,2.4292050823304887
"O=C(NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",3.5867,0.647720195571,1.9614149448574043
"O=C(N[C@H]1CCCc2occc21)c1ccc2cc[nH]c2c1
",3.5683,0.735314978858,2.928626343956987
"Cc1cccc(C)c1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21
",4.97244,0.487902094445,2.13799403273819
"NC(=O)[C@H]1CN(C(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CCO1
",1.8399,0.805522090355,3.0191359258642727
"C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCOc4ccccc43)c2C#N)C1
",4.24938,0.8432358636570001,3.2153345119423298
"CCC[C@@H](C)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
",3.6765,0.8604868861489999,2.6637374056875505
"COc1ccc(Cl)cc1NC(=O)CCNC(=O)/C=C/c1ccccc1
",3.5068,0.727301333975,1.859719925234064
"C[C@@H]([NH2+]C[C@H]1CCC[C@@H]1NS(C)(=O)=O)c1cncc(F)c1
",0.563,0.8207245087989999,4.392721910812002
"COc1c(C)cc(CN(C)C(=O)c2ccc([S@](=O)C(C)C)cc2)cc1C
",4.10024,0.7370345581290001,2.896868604339064
"O=C(CCCn1ccc2cc(Cl)ccc21)NN1CCCCC1=O
",3.1186,0.901745150877,2.519082430316491
"CNC(=O)[C@@H]1CCC[NH+]1Cc1cccc(OCc2ccc(F)cc2)c1
",1.6980000000000002,0.8450640207119999,3.8178883580961744
"COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
",4.44422,0.504015197951,2.0957864975062157
"CCn1ncnc1CC(CO)CO
",-0.5587,0.6711562334710001,2.7827205192395947
"COc1cccc(-n2nnc(C(=O)Nc3ccc(C)c(C)c3)c2C)c1
",3.45346,0.7752376846439999,1.9947193680447728
"COc1ncccc1COc1ccc(CCl)cc1
",3.408,0.759387706438,1.9900988579445773
"CCCNC(=O)NC(=O)CN1C[C@H](CC)Oc2ccccc21
",1.8998,0.876768450588,2.7033447903889947
"O=C1CCCC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2
",4.7788,0.311528394785,3.4591838871849085
"N#Cc1ccccc1NC(=O)c1cccc(-c2ccoc2)c1
",4.0705800000000005,0.7604658111079999,2.0273671071867567
"C[NH+](Cc1c[nH]nc1-c1cccnc1)CC1CCCC1
",1.6766,0.875930684726,4.113698136193455
"COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C
",3.93502,0.6986555568080001,2.1623008855571886
"Cc1cnc(C(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccccc5)CC4)cc3C2)cn1
",1.72492,0.66929467774,3.3183114656994683
"C[C@H](NC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1
",5.475,0.521406303,2.1007450386589444
"CCCN(CCO)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
",2.6391,0.785274486189,2.2577460072047137
"CC[NH+](Cc1ccc(C(=O)N(C)C)cc1)Cc1nc(C)no1
",0.68482,0.8675017775730001,3.7506062515613485
"Cn1ncc(N)c1NC(=O)c1cc[nH]n1
",-0.0223,0.660793146099,3.199943008913808
"Cc1nnc2ccc(C(=O)N3CCCCC[C@H]3c3cccn3C)cn12
",3.1337200000000003,0.712121307677,2.983538922480617
"CCN(CC)c1ccnc(NN)n1
",0.6084,0.5357135149310001,2.57767436539344
"Cc1cccc(C(=O)/N=C(\NC[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)c1
",4.49532,0.567384334276,2.8104400386589456
"C[C@@H]1CC[C@](C#N)([C@H](O)c2ccccc2OC(F)(F)F)C1
",3.94858,0.887804623221,3.887713729882223
"O[C@@H]1CCC[C@H]1CCc1ccccn1
",2.1752,0.796499636338,2.9034229608949733
"Cc1ccc(-c2nc(/C([O-])=N/S(=O)(=O)CCCF)cs2)cc1
",1.91482,0.597057810129,3.1041241138071847
"COc1ccccc1Cn1c(=O)[nH]c2cc([C@H]3N[C@@H](c4cccc(C)c4)NO3)ccc2c1=O
",2.87692,0.434635308696,3.5752589770342507
"CCN[C@@]1(C(=O)OC)CC[C@@H]([NH+]2CC[C@H](COC)C2)C1
",-0.3886,0.677033904007,5.180567669527023
"Cc1nnc(CS(=O)(=O)Cc2c(F)cccc2Cl)n1C
",2.0310200000000003,0.8693645818729999,2.5337850261606683
"Cc1cccn2cc(C(=O)Nc3cnn(CC(=O)NC[C@H]4CCCO4)c3)nc12
",1.3867200000000002,0.677758695315,3.006881555752962
"C[C@@H](c1ccco1)[NH+](CC(=O)Nc1cccnc1)C1CC1
",1.4216,0.852851051182,4.07124381927478
"CC(C)OCCC(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
",3.1325,0.819733929149,4.1905560081877455
"O=C([O-])CC1(CC(=O)Nc2ccc3ccccc3n2)CCCCC1
",2.6539,0.912620056659,2.661223439441523
"COc1ccc(N(Cc2cccc(F)c2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1OC
",5.0309,0.482412105206,2.135083671292408
"Cc1noc([C@H](C)Oc2ccc(-n3cnnn3)cc2)n1
",1.4937200000000002,0.7169111199070001,2.8833217840826784
"O=C(N[C@@H](CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1
",4.0357,0.6179602782379999,2.3787466991713746
"c1ccc(N2CCN(c3nnc(-c4ccncc4)o3)CC2)cc1
",2.4582,0.740238034216,2.1432976325056057
"O=C([C@H]1CCOc2ccccc21)N1CCC[C@H](n2cncn2)C1
",2.0079,0.855174614984,3.2629406957983442
"COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)NC1CC1
",4.0004,0.7996455309909999,2.4551694750266613
"Cc1nc(-c2ccncc2)sc1C[NH3+]
",1.25542,0.81321971292,3.015038277999831
"COC(=O)c1cccc(C(=O)NCc2cccc(OC)c2)n1
",1.8068,0.858021954469,1.8533079725713717
"CC1CCC(NC(=O)C(=O)Nc2cc(C(C)C)on2)CC1
",2.4314,0.838141972152,2.498122135021028
"CCC(C)(CC)[NH2+]CC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",1.4769,0.755652717341,3.9281799308534326
"CCN(C)C(=O)Cn1ccc2c(C(=O)[O-])cccc21
",0.4831,0.818339390335,2.6628320796191933
"Cc1cc(C)cc(-c2cccc(Cl)c2C(=O)[O-])c1
",2.98734,0.8234467795460001,2.368982772930691
"O=C(Nc1cccnc1)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1
",4.4537,0.610578970641,2.2324034033675613
"C[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc([S@@](C)=O)cc1
",1.8587,0.845262432063,2.6803414528900333
"COc1ccccc1[N-]C1=NC(=O)/C(=C\c2ccccc2OCC(=O)[O-])S1
",2.4996,0.71066484059,3.4823309568430165
"C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O
",1.9087,0.499070433232,2.3206375397232133
"C[C@H](NC(=O)CS(=O)(=O)Cc1ccccc1)c1ccccc1Cl
",3.1322,0.8576134832619999,2.3861173631239616
"CC1=N[C@@H](CNC(=O)[C@H]2C=C(C[NH+](C)Cc3ccccc3)ON2)N=C1
",-0.5238,0.6485987886460001,5.309847762630745
"CN(Cc1ccc([N+](=O)[O-])o1)Cc1nccs1
",2.2763,0.60459568734,2.6414713895328643
"CCOCCN(C)Cc1ccc(C)s1
",2.52482,0.6722594676960001,2.2459953785915463
"Cc1cc2ncn(C[C@H](O)CN3CCN([C@H](C)C(N)=O)CC3)c2cc1C
",0.50544,0.8002302347139999,3.1945569959985773
"CCc1ccc(C[C@@H](O)CC(C)C)nc1
",2.5935,0.802607634061,2.691224182218585
"O=C1O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccccc1
",2.9081,0.4877690800240001,3.0376861269670865
"C[C@@H]1CN([C@@H](C[NH3+])c2ccccc2C2CC2)CCO1
",1.5677,0.901554945358,3.7078219628799474
"CN(C)C(=O)C[NH+]1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
",0.2963,0.877525747919,3.7206352630857222
"C[C@@H](OC(=O)Cc1ccsc1)C(=O)N[C@H]1CCOc2ccccc21
",2.8623,0.840182502919,3.011664909187143
"Cc1ccc(C(=O)NNC(=O)Cc2ccc(-c3ccccc3)cc2)o1
",3.2587200000000003,0.707757511364,1.8823743130997208
"C[C@@H](C(=O)NC[C@@H](c1ccsc1)[NH+](C)C)n1cncn1
",-0.0974,0.8060630486429999,4.314245225003278
"Cc1ccccc1-c1nnc(CSc2nnc(N)s2)o1
",2.77102,0.736675138853,2.3747372808025773
"COc1ccc2c(Nc3ccc(F)cc3)cc[nH+]c2c1
",3.5452,0.770241374999,2.932711020855629
"CSc1nnc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)s1
",1.9231,0.671727830286,2.927676977556665
"CC[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
",3.2602,0.7429920178,2.3312736371471403
"CCc1ccc([C@@H](COC)NC(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)o1
",2.7863,0.8326727018469999,3.956389264843235
"COC(=O)C1(NC(=O)c2ccc(Cl)cc2Cl)CCCC1
",3.209,0.858127675344,2.174404746440389
"Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(NC(=O)c4ccco4)c3)cc12
",5.49302,0.365705809059,2.2553761344554903
"Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3nccn3C)C2)n1
",3.33062,0.684603116974,3.1191328378042438
"c1ccc(N2CC[C@H](C[NH2+]Cc3cc[nH]c3)C2)cc1
",1.6046,0.8446920737989999,3.691895334281933
"Cc1nc2ccccc2c(=O)n1CC(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCCCC1
",1.77032,0.6397553441080001,3.6393044409003226
"CCN(CC)C(=O)c1ccccc1N1CCCC1=O
",2.2954,0.8345276843639999,1.9977981452661704
"O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H]1c1nc2ccccc2s1
",4.0581,0.589825129127,2.648450313206622
"CC(C)n1nccc1NC(=O)NCc1ccc(Cl)cc1
",3.4391,0.887732233957,2.0288611250617663
"CC1(C)CCC[C@@H]1NC(=O)c1nc(Cl)ccc1Cl
",3.6969,0.819351753029,3.0077812912597817
"COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C
",1.87824,0.436970650474,3.2920594676350348
"CN(C)C(=O)CC[NH+]1C[C@H](O)[C@H](O)C1
",-2.915,0.48090000156,5.2432285154726435
"CCOc1ccc(S(=O)(=O)N2CCN(c3cc(OC)nc(C)n3)CC2)cc1
",1.7032200000000002,0.745508432413,2.1697237351173744
"Cc1cc([C@H](C)NC(=O)N(Cc2ccc(O)cc2)CC2CC2)c(C)o1
",4.28484,0.7893224456669999,2.802886079671252
"[NH3+][C@H]1CCOc2c(-c3ccccc3)cccc21
",2.4191,0.7962598030210001,3.0675730373753
"CC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1ccc(C(C)=O)cc1)CC2
",2.3009,0.787362054745,2.2020960858809424
"COC(=O)[C@@H](NS(=O)(=O)c1cnn(C)c1)c1ccc(F)cc1F
",0.8909,0.825463501259,2.9076376329750784
"O=C(Nc1ccccn1)c1cc2ccccc2o/c1=[NH+]\c1ccc2c(c1)OCO2
",2.1218,0.565386465906,3.056745780197433
"O=C(NCCSCc1ccco1)c1ccc(Cl)cc1Cl
",4.2496,0.772793996653,2.0882825970108705
"C[C@@H](NC(=O)[C@H](C)c1ccsc1)c1ccc(N2CCOCC2)cc1
",3.5656,0.8796985445190001,2.9641565479831296
"Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc2F)cc1
",4.56082,0.5336665789399999,1.919928977793134
"CC[C@@H](CSC)N(C)C(=O)c1cc(F)c(F)c(F)c1
",3.3175,0.7618940003899999,3.088261860597722
"Cc1ccc([C@@H]2CCCN2C(=O)c2ccc(F)nc2)cc1C
",3.81484,0.765509869671,2.5626968995701347
"Cc1ccc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)c(O)c1
",2.49752,0.84723495479,1.8731841264175253
"COCCCN1C(=O)/C(=C2/C[C@@H](c3cn(Cc4ccccc4)c4ccccc34)NN2)C(=O)N=C1[O-]
",1.6043,0.309781782006,3.6023205609744906
"CCOC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1
",4.3011,0.8207777148280001,2.1596000398790647
"NC(=O)c1ccccc1NC(=O)C[NH+](CCO)C1CC1
",-1.2364,0.529946310715,3.7678490761010064
"C(=C1/CC[C@H]([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)C1=[N+]1CCOCC1)\c1ccccc1
",5.6047,0.385302075974,3.886496019873695
"Cc1ccc(NC(=O)c2ccc(-c3noc(C4CC4)n3)cc2)cc1N(C)C
",4.24072,0.705329608045,2.1607966096113
"CCn1c([C@H](C)N[C@H]2COc3c(cccc3OC)C2)nc2ccccc21
",3.7191,0.7395399688750001,3.141301380613962
"CCN(c1cncc(C[NH3+])n1)[C@H](C)COC
",0.0797,0.7645813049660001,3.917808539274684
"NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1
",2.6419,0.567954604317,2.0903103128656118
"CC[C@@H](C)[C@H](NC(=O)C[C@H](O)c1cccc(F)c1)c1nc2ccccc2[nH]1
",4.0291,0.567178866828,3.2690019417334195
"C[C@@H](CCc1ccccc1F)[NH2+]C1CCC(NS(C)(=O)=O)CC1
",1.5706,0.796484324213,3.663758228508578
"CC(C)(O)C#Cc1ccc(C(=O)Nc2cnc3n2CCCC3)o1
",2.1871,0.8354494537459999,3.0807073469383313
"CC(C)[C@@H](NC(=O)c1csc(-c2ccncc2)n1)c1cccs1
",4.3937,0.715359093673,2.770832354382703
"COCc1ccc(C[NH+]2CCC([C@@H](O)C(=O)OC)CC2)o1
",-0.2452,0.732924203463,4.363573027727018
"CCC[C@H](CC(=O)OC)NC(=O)c1cnc2ccccn12
",1.7959,0.8287847281399999,2.868742258496248
"O=C(N[C@@H]1CCC[C@H](C2CC2)C1)c1cccc(N2CCCNC2=O)c1
",3.3049,0.8670805478200001,3.0291537427115607
"CN(C[C@@H]1CCC[NH+]1C)CC1(C[NH2+]C2CC2)CCOCC1
",-0.8821,0.670433959376,5.539099973120933
"O=C1c2ccccc2C[C@@]12[C@@H]1c3ccccc3OC(=O)[C@@]12C(=O)N1CCOCC1
",1.9734,0.4259449268810001,4.202948310103478
"COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc(Cl)cc(Cl)c1
",3.9397,0.728867214824,3.2199461551971678
"CCN[C@@H](c1ccc(OC)cc1)C(C)(C)[NH+](C)C
",1.2689,0.8052946135250001,3.5004963815266583
"CC(C)N(C(=O)Cc1coc(-c2cccs2)n1)C1CCC1
",3.7351,0.8209250190090001,2.5963374926616343
"CN(C)C(=O)[C@@H]1CCCN1C(=O)Cn1ccccc1=O
",-0.0725,0.8000390281640001,2.671817747429678
"CC[NH+]1CCN(C[C@H](O)COCc2ccccc2)CC1
",-0.2155,0.7488822562749999,3.71708703607207
"CCN1CCc2nc3ccccc3c(C(=O)NC[C@@H]3COc4ccccc4O3)c2C1
",3.1826,0.714444488059,2.875893012748458
"COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2N)c1
",3.1694,0.403158360354,2.164071809511737
"COCCC(=O)[C@H]1CCOC2(CCC2)C1
",1.9413,0.718182298831,3.670686513389886
"Cc1ccccc1[C@@H]1CCCN1C(=O)c1cc(C#N)cs1
",3.9055,0.815298183225,2.7979866913515288
"COc1ccc(C(C)=O)cc1CC(=O)N(C)CC(=O)N(C)C
",0.9869,0.745552598699,2.1208514738976323
"Cc1csc(C2(NC(=O)CC3(O)CCCC3)CCCC2)n1
",3.03222,0.8885280263330001,3.0003828512014
"CCc1nnc(NS(=O)(=O)c2c(C)ccc3nsnc23)s1
",2.21442,0.7832714870119999,2.7430644809276075
"COc1cccc(S(=O)(=O)/N=C([O-])/C(C#N)=C\c2ccco2)c1
",1.34288,0.468709326663,2.953484724896912
"COC[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)c1ccco1
",1.9729,0.789425800009,3.264272886686837
"CC[C@@H]1c2ccsc2CCN1C(=O)C[NH+](CCC(F)(F)F)C1CCC1
",2.9737,0.804475648897,4.41440374271156
"O=C(c1ccccc1)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1
",4.0885,0.659613132259,1.9687165996507705
"C[C@H](O)[C@@H](C)Sc1cccc(C[NH2+]C(C)(C)C)c1
",2.4099,0.804876741687,4.221015047911447
"C[C@H]1COCCN1C(=O)c1cccnc1N1CCCC1
",1.5427,0.8288017284170001,2.679425232358541
"COC(=O)c1ccc(NCc2cccc([N+](=O)[O-])c2)cc1
",2.9935,0.513532673463,1.7299038551127417
"Fc1cccc(OC[C@@H]2CSc3ccccc32)c1F
",4.2331,0.797151308014,2.848420545912408
"Cc1cc(CNC(=O)c2ccc(-c3ccccc3)cc2)c(C)o1
",4.4934400000000005,0.737596877802,1.7992041086381685
"CC(C)c1noc(-c2cc(C(C)C)n3ncnc3n2)n1
",2.4211,0.727861777239,2.8839822789079204
"NC(=O)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F
",2.7038,0.8904496866509999,3.9847605832005084
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](CC)Cc2ccccc2)C1
",1.3749,0.825497329083,3.8330992038901615
"C=CCNC(=O)N(CCc1ccccc1)Cc1ccncc1
",3.0219,0.789417775229,2.099012299494449
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)CC1
",2.8356,0.7248388303659999,2.765583941264389
"C[C@@H]([NH3+])Cc1cccc(OC/C(Cl)=C/Cl)c1
",2.5573,0.8666709626360001,3.648327770043913
"COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)cc1SC
",1.5649,0.697999039507,3.822703758032105
"Cc1nc(-c2ccccc2)[nH]c1C(=O)N1CC[C@]2(CC([O-])=NC2=O)C1
",0.90652,0.892890596285,4.114249360680582
"C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)CCOc1ccc(F)cc1
",3.5147,0.7938385908560001,2.750608592810288
"Cc1ccccc1NC(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C
",4.89286,0.509733896461,2.12076482884282
"CCOC[C@@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1
",2.475,0.774881642708,2.8289155294353066
"Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1
",2.38754,0.829777234516,1.9627661245443202
"NC(=O)[C@H](c1ccc(F)cc1)N1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21
",4.1963,0.6229560577809999,2.7637767045916863
"CS(=O)(=O)[C@@H]1CCC[C@@H](O[C@]2(C[NH3+])CCCOC2)C1
",0.1499,0.820343486673,4.583080919906049
"CC(C)(C)c1ncc(NC(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)cn1
",3.3215,0.8454818982279999,3.3631444020522183
"C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCN(S(C)(=O)=O)CC1
",-0.4983,0.834372680386,2.7603579665676534
"COc1ccc(-c2nc(CN3CCN(C(=O)Nc4ccc(F)c(F)c4)CC3)no2)cc1
",3.3731,0.656789396271,2.208603617171974
"Cc1nc(Cc2ccccc2)sc1/C([O-])=N/S(=O)(=O)c1ccc(C#N)cc1
",2.4098,0.486295455181,2.7556091602185884
"N#C/C(C(=O)C=C1CCSCC1)=C(/[O-])Nc1ccccn1
",1.61148,0.520575416914,3.645246697355248
"CCOc1ccc(CN2CCN(C(=O)N[C@@H](C)[C@H]3CCCO3)CC2)cc1
",2.48,0.84504424433,2.8466459959985784
"C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NC[C@H]1CCCO1
",3.4244,0.618208698121,3.13555164826412
"Cc1nn(CCNS(=O)(=O)NCc2ccccc2)c(C)c1Cl
",1.77754,0.810739031214,2.2916522348664543
"CC[C@H]1CCCCN1c1nc(C)c2c(n1)C[C@H](C)CC2=O
",3.31892,0.8219125721930001,3.3537139887663034
"Cc1sc2ncnc(SCC(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2c1C
",2.51264,0.651275022545,3.324633174149686
"CC(C)c1cc(N2CCN(C(=O)CCC3CCCC3)CC2)nc2nncn12
",2.8667,0.8034252564929999,2.7973626482285527
"CN(Cc1ccccc1N)C(=O)N1CCCCC1
",2.3065,0.816513171148,2.0111185934127285
"COc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)nc2c1
",3.91258,0.474785125179,2.9239799150911328
"C[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2
",2.8392,0.6860386057719999,4.941183931075903
"CCC[C@H](C)C(=O)Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1C
",4.39322,0.7435998363709999,2.497334179360017
"Cc1ccc(NC(=O)N2CCN([C@@H]3C[C@H](C)OC3=O)CC2)cc1Cl
",2.50192,0.83055260704,3.0343256090323987
"O=C(NCCCn1cccn1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.7819,0.7998320179189999,3.023462882952444
"[NH3+]CCc1n[nH]c2c(I)cccc12
",0.9519,0.805928238094,3.770718336287412
"Cc1ccsc1C[NH+](C)[C@H](C)C(=O)NC(N)=O
",-0.34538,0.7135735303440001,4.358843703760089
"CC(C)c1n[nH]c(NC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
",2.1236,0.890560455652,3.0130358960023735
"O=C(Cc1ccc[nH]1)N(Cc1ccccc1)C[C@H](O)c1ccco1
",2.9126,0.6959358906890001,2.965594776008277
"Cc1cccc(C2(C(=O)N(C)C)CCC2)c1
",2.5049200000000003,0.74414036626,2.221809656028117
"COc1ccc(-n2cc(Cl)nc(Oc3ccc4ccc(=O)oc4c3)c2=O)cc1
",3.7932,0.473117336488,2.5400385062011246
"N=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(Cc3cccs3)=NN12
",4.30887,0.33021190456,3.0459672607905866
"CCCn1cnnc1[C@@H](C(=O)OCC)c1cccc(Br)c1
",3.1456,0.739556108706,3.0154692467622186
"O=[N+]([O-])c1ccc(O)cc1CN1CCOC[C@@H]1C[C@@H](O)c1cccs1
",2.6864,0.601736837676,3.491073948562048
"COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1OC
",1.0389,0.668363554442,2.7261897078460127
"CCC(CC)C(=O)NCc1ccc(-n2ccnc2)c(F)c1
",3.0638,0.8776419032770001,2.2898446634569414
"Cc1cc(OC(F)F)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
",2.09122,0.902247818651,3.2487428289593003
"CCOc1ccc(F)c(C(=O)Nc2ccsc2C(=O)OC)c1F
",3.4639,0.8278212819149999,2.249267245501306
"COc1ccccc1SCC[C@@H]1CCC[C@@]1(O)C[NH3+]
",1.9505,0.788569943408,3.8680886295466137
"Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2C=O)c1
",3.96864,0.654956834141,2.0231190050475534
"C=CC[NH2+]C/C=C/COc1ccc(F)cc1
",1.5101,0.55423004165,3.408992956953683
"C/C(=C(/C#N)C(N)=O)c1ccccc1F
",1.60808,0.592121447538,2.501341580342378
"CC(C)CCCCNC(=O)N(C)Cc1ccccn1
",3.0493,0.7596654375290001,2.0540840668917166
"C[NH+](CCC(=O)NC(=O)Nc1ccccc1)Cc1ccccc1F
",1.5788,0.7597319774660001,3.2411039744568875
"CCCOc1ccc(-c2nnc3ccc4nncn4n23)cc1
",2.2278,0.5784956074100001,2.686028445944153
"Cc1cnc(C(C)(C)NC(=O)NCCSCC(C)(C)O)s1
",2.48992,0.6705153931360001,3.1583702687838184
"Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCC1=O
",2.83082,0.633808104528,2.1888891048482755
"COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O
",3.4567,0.438895002419,3.602062322916531
"Cc1cc(NC(=O)N[C@@H](C)CO)ccc1OC1CCOCC1
",2.05512,0.781154448715,2.67605223455773
"O=C(C[NH+]1CCCCCC1)N1CCc2nnc([C@H]3CCC[NH2+]C3)n2CC1
",-1.4375,0.7323702391,4.857953139803598
"Cc1cc(NC(=O)N2CCO[C@@H](CC(=O)[O-])C2)ccc1F
",0.5068199999999999,0.8981378841590001,3.0473427125716874
"COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(Br)cc1
",2.6168,0.78273840896,2.255250127651422
"COc1ccc([C@@H]2CC(=O)NC(SC)=C2C#N)cc1OCc1ccccc1
",3.97588,0.792308543492,2.7956410207693683
"Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
",3.14512,0.606320948853,2.301327896242089
"O=C(Nc1cccc(Br)c1)N[C@H]1CCS(=O)(=O)C1
",1.7577,0.872375023231,2.5373584969112724
"O=C(Nc1cccc(OC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1)c1ccccc1
",2.5095,0.393309891501,2.840431011882401
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)C(=O)Nc1cccc2ccccc12
",2.87604,0.6936868004000001,2.6792511866035333
"CC[C@@H](C)N1C(N)=[NH+]C[C@]1(C)CC
",-0.3355,0.6528609751569999,4.956759224869535
"O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2
",3.9774,0.7423236503239999,1.8239781592535669
"Cc1ccnc(C[C@@H](C)O)c1
",1.31332,0.698773117315,2.612897253370434
"CC[C@@H](C)Oc1cccc(N2CCC(=O)CC2=O)c1
",2.5598,0.7808519717649999,2.7523401131376346
"CC(=O)Nc1ccc(NC(=O)N2CCC[C@H]2Cc2ccccc2)c(Cl)c1
",4.5374,0.7921208503820001,2.420067903418362
"CNS(=O)(=O)c1cccc(C[NH2+][C@H](c2ccccn2)C2CCCC2)c1
",1.9846,0.796916693669,3.5304677686344625
"COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(-c3ccccc3)cc2)cc1
",4.6288,0.545372263603,2.466583438307408
"Cc1ccc(C(=O)Nc2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)cc1C
",3.95204,0.8729298993960001,2.729115405997101
"CC[C@@H](CO)[NH2+][C@@H](C)c1nc2ccc(Cl)cc2n1C
",1.622,0.883163607086,4.114359142367126
"COc1ccccc1NC(=O)N(C)[C@H]1CCC[C@@H](C)C1
",3.7376,0.887173537684,2.721497422805476
"C[NH+](CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1)C1CCCC1
",0.9003,0.667944978923,3.856832868075328
"COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCc4cccc(F)c4)CC3)[nH]c2c1
",4.1203,0.586144984218,2.8335018378292443
"CC(C)COC(=O)N1CCC([NH2+]Cc2nc(C(F)(F)F)cs2)CC1
",2.4823,0.870244054041,3.5442160207732343
"CN(C1CCC(C)(C)CC1)S(=O)(=O)c1c[nH]cn1
",1.999,0.918734071195,3.193798157546075
"Cc1cccc(C)c1OCc1cc(C(=O)N2CC[NH+]3CCC[C@H]3C2)no1
",1.37354,0.908668493813,4.228868765229347
"COc1ccc(F)cc1C[NH+]1CCN(CC(=O)Nc2sccc2C#N)CC1
",1.10668,0.786756471081,3.3832068809189413
"O=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1Cc1ccco1
",5.1841,0.325196074942,2.4393217971559675
"O=S(=O)(NCc1ccc2c(c1)OCCO2)C1CCOCC1
",1.0562,0.911634944736,2.389048412361552
"CCC[C@@H](C)C[NH2+][C@@](C)(CC)C(=O)[O-]
",-0.0954,0.644543601294,4.970886938380901
"CC(C)NC(=O)C[NH2+][C@]1(CO)C[C@@H](C)CC(C)(C)C1
",0.6517,0.699699381196,4.504910680828665
"COc1ccccc1NC1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1
",3.401,0.832989127826,2.5387822795106274
"C[C@H](Cc1ccccc1)OC(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1
",3.1082,0.76609763148,2.7985056883062707
"CN(C(=O)CCCCO)c1ccccn1
",1.207,0.7488074662540001,2.1670594924302904
"CN(CCc1ccc(F)cc1)Cc1ccc(N2CCOCC2)c(F)c1
",3.4759,0.779063130318,2.029483928484336
"CC1=NN(CC(=O)[O-])C(=O)C1
",-1.6555,0.508058801794,3.6456899914696432
"Cc1nn(C)c(C)c1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1
",3.2854400000000004,0.6706684446500001,1.9244773788420704
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.31494,0.616993271493,2.2795405049377417
"Cc1ccc(CSc2nnc(N/N=C/c3ccc(F)cc3)n2N)cc1
",3.17772,0.302393247552,2.289864697715103
"CC[C@H](C)[C@@H]1CN(Cc2ccc(C)nc2)CC[NH+]1C1C[C@H](C)O[C@H](C)C1
",2.46122,0.8742621162880001,4.920586522739461
"COc1ccc(C[NH+]2CCC[C@@H](N3CCNC3=O)C2)c(OC)c1
",0.2763,0.838553896293,4.161387384403857
"Cc1cnc2n(c1=O)C[C@@H](C(=O)NCCn1cc[nH+]c1C)CS2
",0.01404,0.821639098761,4.298258228508577
"Cc1cncc([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1
",4.74432,0.767107508355,3.4210978466734883
"CC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)[C@H](C)c1n[nH]c(=O)c2ccccc12
",3.5347,0.648832235476,3.3204188643154686
"CCN(c1ccc(F)cc1)S(=O)(=O)C[C@@H](C)CCl
",2.8567,0.7508622983930001,2.980305035372812
"O=C(NNc1ccc(C(F)(F)F)cc1)c1scnc1C1CC1
",3.7962,0.814644793346,2.5930557657617896
"CSCC[C@H](C)N(C)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
",2.6866,0.742116901192,3.2785883635971595
"COc1ccccc1-n1ncc(N)c1C(F)F
",2.4007,0.894561650137,2.427526156308641
"C[NH+](C)CCNc1ccc(C#N)c(N)c1
",-0.30312,0.611819250423,3.664033681655699
"C[C@H]([NH2+]CCc1cnn(C)c1)c1ccccc1N(C)C
",1.3532,0.8719957157200001,3.7411674926844234
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@@H](C)OCC1CC1
",2.2837400000000003,0.8592145388160001,3.29817792064767
"Cc1cc(=O)c(C(=O)NNc2ccccc2C(F)(F)F)c[nH]1
",2.45902,0.7619632527689999,2.5349448956482963
"Cc1ccc(C(=O)N2CCN(Cc3c[nH]nc3-c3ccccc3F)CC2)o1
",3.0752200000000003,0.759404921674,2.582965606808436
"Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCC(C)C)c(C)c1
",2.9396400000000003,0.7397169269830001,4.084063221262396
"CCCO[C@H]1CCC[NH+](Cc2cnn(-c3ccc(F)cc3)c2)CC1
",2.3754,0.8811526930149999,4.117863552283176
"O=C(NCc1ccc(N2CCSCC2)cc1)c1cn2cccnc2n1
",2.2125,0.781305031517,2.4808805501059563
"Cc1cccc([C@@H]2C[C@H](C(=O)NCc3ccccc3F)CN(C(=O)c3ccccc3)C2)c1
",4.69642,0.6098509320009999,2.8224038810378773
"CC(C)NC(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
",3.0949,0.883832055899,2.095320550636192
"Cc1ccc(OCCC(=O)NC2COC2)cc1
",1.27892,0.8455883850300001,1.900171389532865
"Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)n2)c1
",4.28024,0.607193421246,2.811230093753906
"CCN(Cc1cccs1)C(=O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",3.4608,0.852201432963,2.7438369994036935
"CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(NC(=O)COc3ccc(Cl)c(C)c3)C(=O)[C@H]21
",3.03582,0.613138299563,4.487235002256243
"Nc1ccc(Oc2ccc3ccccc3c2Br)nc1N
",3.954,0.72040032708,2.2809433257558105
"CC[C@@H](Nc1cc(C)ccc1N)c1cccs1
",4.2019199999999985,0.761946856046,2.6065427296829924
"C[NH+](Cc1ccccc1)C[C@H](O)Cn1cnc2cc(F)c(F)cc21
",1.3903,0.72394102249,3.9029644960452985
"COc1ccc(Cl)cc1NCCC(=O)N(C)CC#N
",2.13258,0.814450352674,2.245450422814459
"CC1(C)CC[C@@H]([NH+]2CC[C@H]([NH+]3CCCCC3)C2)[C@@H]1O
",-0.7381,0.632245139987,6.313892026451312
"COc1ccc(NC(=O)Cn2c(Cl)nc3ccccc32)cc1
",3.337,0.7883955520270001,1.8553013791647783
"C[C@@H](OC(=O)c1cccnc1SC(F)F)C(=O)NC1CC1
",2.2202,0.645356766916,2.7587053958049683
"C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3F)ccc2Cl)C1
",4.8054,0.7028467648960001,2.576564361835766
"CCOCc1cccc(NC(=O)NCc2nc(C)sc2C)c1
",3.61814,0.8326838422030001,2.2998419676085935
"Cc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)NC(C)(C)C)CC2)c(C)c1
",2.57824,0.693650093967,2.2495998523549705
"CCCc1nnc(/N=C(\[O-])C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)s1
",1.0011,0.6193186763149999,3.5712923352650154
"COCCN1CCN(Cc2c(C)nn(-c3ccccc3)c2Cl)CC1=O
",2.12472,0.7925129689370001,2.332493923067217
"CC(C)C[C@H](C(=O)OC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
",4.2449,0.503467641214,4.196213044183573
"CCCN[C@@H](c1cccc(C)c1)C1([NH+](C)C)CCCCC1
",2.88312,0.8165419552609999,3.7918090120816457
"CC[C@@H]1CCc2c(sc(=O)n2CC(=O)NC(C2CC2)C2CC2)C1
",2.7295,0.865184728235,3.3855435650470387
"CCn1c(C)cc(C(=O)N2CCC[C@H]2Cn2cccn2)c1C
",2.6261400000000004,0.868144087041,2.8736100509349
"COc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C(=O)O[C@H]2CCC[C@H]2C)[C@H]3C)cc1OC
",4.2269,0.651058363685,3.9061231596210293
"CN(c1ncc(N)cc1Br)C1CC1
",2.0249,0.866371163782,2.7106889807780563
"COc1ccc(-c2nonc2NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1OC
",4.2835,0.73101226129,3.4493923976868683
"Cc1ccc(C)c(C(=O)[C@H](C)Sc2nnc(-c3ccoc3C)o2)c1
",4.61836,0.475666090647,2.8900049908680447
"CCc1cc(=O)[nH]c(C2(N)CCCCC2)n1
",1.4504,0.801599557935,2.963926936886793
"O=C(CCn1ncc2ncccc2c1=O)Nc1cccc(F)c1
",1.9594,0.8031194744869999,2.0632649477990093
"Cc1ncc([C@@H](C)[NH2+][C@@H](C)c2c(F)cccc2Cl)c(C)n1
",3.2715400000000003,0.925974609036,3.975058475145224
"Cc1cc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)c2ccccc2n1
",5.29602,0.34691743598,2.434244380517132
"CC(=O)c1c(C)[nH]c(C(=O)N(C)CC2=CC[C@@H]([C@@H]3C[C@@H]3C)O2)c1C
",3.23494,0.829881084291,4.00683870544412
"C[C@@H](Oc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccccc1
",4.3017,0.392992290621,4.253110714012451
"CC(C)N1CCO[C@@H](C(=O)c2cc(Cl)ccc2Cl)C1
",3.2853,0.7888770468299999,2.7995884049764204
"Cc1cc(N(C)C)cc([C@H]2CCCN2CC(N)=O)[nH+]1
",0.49732,0.877382589689,3.975257339887662
"CC[C@@H]1CCCC[C@@H]1n1c(N)nc2c(OC)ncnc21
",2.5584,0.928965160597,3.4609589901854645
"CN(CCC#N)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1
",2.56478,0.867249306811,2.67612388395915
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC(Oc3ccc(F)cc3)CC2)C1
",2.2612,0.8955308413070001,3.82540758672654
"CCc1ncc(CN(C)C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)s1
",1.3673,0.7540500465809999,2.4731395878249938
"COc1ccc(SCCC(=O)Nc2nnc(-c3cc(Cl)sc3Cl)o2)cc1
",5.2344,0.498266240336,2.530625331459502
"Cc1ccc(C(=O)Nc2c(N3CCCC3)cccc2N2CCCC2)cc1
",4.44772,0.847572946427,1.999812687844228
"CCC(CC)([C@@H](O)c1ccc(OC)cc1OC)[NH+](C)C
",1.4405,0.8032251616509999,3.788810158037937
"NC(=O)c1cccc2c1CCCN2C(=O)C1=NN(Cc2ccccc2)C(=O)CC1
",2.2433,0.8691549856949999,2.518688276479521
"O=C(Nc1ccc(Cl)c(F)c1)C(=O)N[C@H]1CC=CCC1
",2.6425,0.648713717763,2.7686606245525542
"CC(C)CCOc1c(Cl)cc(Cl)cc1C=O
",4.2308,0.711435108037,2.223451874274988
"C[C@H]1CCC[C@@H](NC(=O)CC(N)=S)C1
",1.3575,0.704988313247,3.1158148736035733
"COCCn1c(C)cc(CN2CCOC3(CCOCC3)C2)c1C
",2.13274,0.8350299702770001,3.2473456410959907
"CCOC(=O)C1CC[NH+](Cc2oc(CO)cc(=O)c2[O-])CC1
",-1.4363,0.683373087929,4.245258287829884
"C[C@H](NC(=O)N(C)[C@@H]1CCc2ccccc21)c1cccc(S(N)(=O)=O)c1
",2.7239,0.858716357087,3.0073839190755014
"CC(C)OCCS(=O)(=O)N1[C@H](C[NH3+])CCC[C@H]1C
",0.2261,0.774484304526,4.09780447098837
"COc1ccc(NC[C@H]2CSc3ccccc32)cc1Br
",4.7591,0.821221939925,2.83885175755748
"O=C(Nc1ccc(-n2nccc2C(F)(F)F)cc1)c1csc(-c2ccco2)n1
",4.8599,0.504342149411,2.5266873523549727
"Fc1cccc(Oc2nc3ccccc3s2)c1
",4.2277,0.646772025992,1.907924427994404
"CC[NH2+]Cc1cn(C)nc1-c1cc(F)c(C)cc1F
",1.75702,0.905400018618,3.4631903636428607
"C=CCNC(=O)/C=C/c1cc(Br)ccc1OCC
",3.1632,0.638198144998,2.2450135798380693
"CC(C)[NH+](CCC(N)=S)Cc1ccnc2ccccc12
",1.7043,0.801617659354,3.816851558618488
"COC(=O)[C@H](Cc1ccnc2[nH]ccc12)NC(=O)OC(C)(C)C
",2.1717,0.845207264743,2.81402526147561
"O=C(CCl)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1OC(F)(F)F
",4.6425,0.313860802968,2.4983291644365746
"COc1ccccc1-c1ccc(SCC(=O)NCc2ccccc2)nn1
",3.5607,0.633118010788,1.9701691655770193
"CC[C@H](C[NH3+])[C@H](O)c1cc(Br)c2c(c1)OCO2
",1.4793,0.8938934676989999,3.996366060552232
"Cc1cccc(OCc2nnc(SCC(=O)Nc3sccc3C#N)o2)c1
",3.621,0.6029495592849999,2.4270301048482756
"Cc1nc(CCNc2nncc(-c3cc4ccccc4o3)n2)nc2c1CCC2
",3.52652,0.559741828125,2.810218110000939
"CC(C)(C)NC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21
",6.3482,0.562777213599,3.5085450474481266
"O=C(CCCc1ccccn1)Nc1ccccc1C(=O)N1CCCC1
",3.279,0.864918956874,1.8809890654706385
"CN1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2cccs2)C1=O
",2.1352,0.622990920695,3.1826182278505524
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)[C@@H]2[C@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccccc1
",3.976,0.524961954089,5.102933405921283
"CC[C@H](c1ccccc1)c1nnc(NC(=O)N(C[C@@H](C)O)C(C)C)s1
",3.7031,0.765110852309,3.304393709266745
"CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(-n3cccc3)c2)cc1
",3.99642,0.73125363583,1.9163292426771823
"Cc1ccc(S[C@H]2CSc3nc(C)cc(=O)n3[C@@H]2c2ccccc2)cc1
",4.71614,0.588916951565,3.3056533806139616
"CC(C)OCC[C@@H](NN)c1ccccc1
",2.0061,0.5578650562449999,2.687024101811188
"O=C(NCCCc1nc2c(s1)CCCC2)c1ccncc1Cl
",3.4329,0.8338887058259999,2.41072167449445
"CC[NH2+]C[C@@H](C)C(=O)NCc1cc(C)c(F)c(C)c1
",1.27814,0.810311062956,3.6811474895569978
"NC(=O)c1ccc(C[NH+]2CCCC[C@H]2C2OCCO2)cc1
",0.0958,0.848720236356,4.276821599854855
"CCc1csc([C@@H]2CCCN(C(=O)c3ccn(C)c(=O)c3)C2)n1
",2.424,0.867785196143,2.9556925480352016
"CCN(CC(C)(C)O)C(=O)Nc1nc(C(C)C)nn1C
",1.5632,0.8666046265289999,3.0375152036754614
"Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)N(C)S(=O)(=O)N1
",1.96562,0.7809964386480001,3.6802162446241917
"CCSc1cc(C(=O)NCCNC(=O)N(C)C)ccn1
",1.1946,0.61827612706,2.3638427883984314
"O=C(NC[C@@H]1CCCO1)NC[C@H]1CN(Cc2ccccc2)CCO1
",1.3656,0.834145848256,2.841423013666864
"CC(C)N(CC(C)(C)O)C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.3474,0.7474145697310001,3.1350117459033817
"CN(C)c1nc(CNC(=O)N[C@H]2C[C@@H]2c2ccccc2F)cs1
",2.7035,0.879848820694,3.2039888475560883
"O=C(Cn1ccccc1=O)NCc1cccs1
",1.2262,0.894932893011,2.022936911510886
"CCOCCN(C)C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
",2.5966,0.815487250018,2.6653460310837818
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1
",4.341,0.606392389079,1.9138182861318551
"CC(C)c1ccc([C@H]2CCCN2C(=O)CCNC(=O)c2ccco2)cc1
",3.8866,0.8281163041419999,2.5672656165160745
"C[C@H](c1cccnc1)N(C(=O)NCc1ccc(Cn2cncn2)cc1)C1CC1
",3.1566,0.6776580677799999,2.9264952309666366
"O=C(c1cccc(-c2ccoc2)c1)N(CC1CC1)c1cccnc1
",4.3984,0.670468829368,2.3985334633306774
"Cc1occc1C(=O)NC1CCN(C(=O)c2csc(-c3cnn(C)c3)n2)CC1
",2.47962,0.726865976444,2.5581873523549703
"COC(=O)c1sccc1NC(=O)C1(CC(C)C)CCCC1
",4.0797,0.802890103565,2.5505131164533896
"Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1C
",4.44204,0.768105751708,2.5618999449984035
"COc1ccc(/C=N/NC(=O)COc2ccc(C)cc2C)cc1I
",3.44574,0.418260058634,2.1171290152414546
"O=C([O-])/C=C\c1ccc(OCc2ccc(Br)cc2)cc1
",2.7912,0.786523839548,2.1940040545007484
"Cc1ncccc1NC(=O)C(=O)N[C@H]1c2ccccc2C[C@H]1C
",2.37822,0.837260079442,3.067135593118218
"N#CCN(CC#N)c1ncnc(Nc2cccc3ncccc23)c1N
",2.20416,0.683342263834,2.735362774638181
"CSCC(=O)NNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C
",2.3211,0.840662433243,2.4649658275644044
"C[C@H](C(=O)Nc1nc(-c2ccccc2Cl)co1)N1C(=O)c2ccccc2C1=O
",3.6182,0.663489772374,2.817955016750473
"CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)[nH+]c2c1CC[NH+](C)C2
",0.5632,0.770812066195,4.675145007793478
"NC(=O)Cn1c(CN2CCC[C@H](C(F)(F)F)C2)nc2ccccc2c1=O
",1.6561,0.897367802824,2.8135114065368665
"Cc1cccc(C(=O)Nc2c(C)nc3ncnn3c2O)c1
",1.69904,0.752347159355,2.451372955503878
"CCC1CCC(NC(=O)c2ccc3c(c2)COCO3)CC1
",3.2517,0.913824188485,2.2235687150097245
"CCOc1ccc([C@H]2CCCN2C(=O)CNC(=O)NC)cc1
",1.6778,0.876309770812,2.4906879665676542
"COc1cccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)c1OC
",0.38452,0.705271630011,2.4474900133584487
"O=C(CC1CC1)N[C@@H]1CC[NH2+]C1
",-0.7616,0.598840886393,4.333172686625837
"Cc1nc2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2o1
",4.59992,0.480557476282,2.127595784323228
"Cc1ccc(-n2c(C)nc3nc([NH+]4CCCC4)nc([O-])c3c2=S)c(C)c1
",1.85405,0.704800628574,4.208443609590109
"CCc1ccc([C@@H](CO)[NH2+]C2CCN(C(=O)c3ccoc3)CC2)cc1
",1.7436,0.845681189445,3.6636389224806165
"Cc1ccc(F)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1
",4.56832,0.6304861109409999,2.011372362937207
"COc1cc(C)c(C(=O)[C@H]2CCO[C@@H]2C)cc1OC
",2.61992,0.781735853078,3.130504704497304
"CCn1nc(C(C)C)cc1C(=O)Oc1ccccc1OC
",3.2542,0.61557523927,2.205798792845963
"CC(C)CCC[C@@H](C)Nc1ccc(C#N)c(N)c1
",3.76718,0.727756315614,2.8019511499724974
"COc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
",1.8679,0.583954125805,2.7989726470569085
"CCOc1cc(/C=C2/NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1O
",3.0617,0.615373584434,2.2684646844057053
"Cn1ccnc1C(=O)N1CCc2[nH]nc(COc3cccc(Cl)c3)c2C1
",2.5741,0.762587580914,2.7194571817713524
"CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)s1
",3.4475,0.627345034638,3.0608340081987926
"CCOC(=O)c1nn(CCO)c2c1CN(Cc1cn(C)c3ccccc13)CC2
",2.1021,0.663937495269,2.5651052369703558
"NC(=O)C[NH+]1CCC(NC(=O)CCN2CCCC2=O)CC1
",-2.3523,0.542206326843,3.661332016781582
"Cc1cc2oc(=O)cc(C)c2cc1OCC(=O)NNC(=O)O
",1.08744,0.584448599031,2.364048741802142
"CC(C)c1cc(C(=O)N(c2ccc(O)cc2)S(=O)(=O)c2ccccc2)n[nH]1
",3.2744,0.689736850191,2.5029278079918686
"O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
",2.2964,0.851602945413,1.8969177538227944
"CC1=NN(Cc2ccccc2Cl)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12
",5.15382,0.507574261642,4.10488203879409
"Cc1c(C(=O)NC[C@@H](C)Sc2ccccc2)cnn1-c1ccncc1
",3.48632,0.6748044240150001,2.7641485378652324
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1
",3.4698,0.8394343183859999,2.26935003098804
"CC(=C/c1ccccc1)/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
",3.3844,0.5654179688600001,2.198426100748689
"OCC[C@@H]([NH2+][C@H]1CCCc2ccc(Cl)cc21)C1CC1
",2.4418,0.853795980775,4.140965552623536
"COc1cc(C(=O)NN2Cc3ccccc3C2)cc2c1OCCO2
",2.127,0.93970176747,2.442963793001008
"NC(=O)c1cccc([N+](=O)[O-])c1N
",0.2759,0.396264732483,2.10517956901335
"Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1N
",2.41632,0.498777072699,2.757162357418663
"Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCOCC1
",0.5995199999999999,0.905577900001,3.1070269634767884
"CC(C)OC(=O)c1nc2ccccc2nc1Nc1ccccc1
",3.9386,0.714605335313,2.001204807938869
"Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1
",2.43962,0.485162047691,2.975298286357964
"Cc1cc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)c(C(N)=O)cc1F
",2.5802400000000003,0.8282586569589999,2.498883525143864
"C[C@H](Nc1nc2ccc(Br)cn2n1)c1cccs1
",3.7264,0.775830043977,3.0604880235384924
"Cc1cccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)c1C
",4.46934,0.683862186005,2.071446860901979
"C[C@H]1CN(C(=O)Nc2cccc(OC(F)(F)F)c2)C[C@@H](C)O1
",3.2263,0.8965081313709999,2.8915704791062904
"C[C@H](Cc1ccccc1)NC(=O)c1csc(C#CCO)c1
",2.4529,0.8516989691779999,2.844122075966913
"CC[NH2+][C@H](CCc1ccc(C)cc1)Cc1ncccc1C
",2.82564,0.826048849167,3.3675482298130657
"CC(C)(C)c1cc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)on1
",2.184,0.652966053075,2.76447959935377
"CCC1(CNS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])CCC1
",2.462,0.611763940766,2.4423186635752843
"C[C@H]([NH3+])c1ccccc1O[C@@H]1CCO[C@]2(CCOC2)C1
",1.7064,0.922652896237,4.6004616129240485
"CCCCNC(=O)COc1cc(C(=O)N(C)C)ccc1C
",1.99192,0.785994376878,1.8551731750880407
"C1COC[C@H](c2noc(C3C[NH2+]C3)n2)C1
",-0.3758,0.7491792814470001,4.1745466792337655
"CCCC[NH2+]C[C@@H]1CCC[NH+]2CCCC[C@H]12
",0.1973,0.64069057103,6.0030069903458045
"CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1sccc1Br
",3.73,0.7337272874609999,2.2056507822358817
"Cn1cc(CNc2cccc(CC[NH+]3CCCC3)c2)c(-c2cccnc2)n1
",2.3154,0.679071651014,3.403201154145714
"CCOC(=O)c1ccccc1-c1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1
",5.9950199999999985,0.333518773871,2.4445874473832307
"CCC[C@@H]([NH2+][C@@H]1CCN(C(=O)NCC)C1)c1ccccn1
",1.29,0.838921760577,4.061376126967086
"CCOc1cc(C)c(S(=O)(=O)NCC[NH+]2CCOCC2)cc1C
",-0.10446,0.747581969495,3.5345623691276806
"Cc1c(Cl)cc(S(=O)(=O)N2CC[C@H](C)[C@H](O)C2)cc1Cl
",2.69322,0.8981169094020001,3.1701466763820867
"CN(Cc1cccc(C#N)c1)C(=O)NCc1ccc(-n2cccn2)cc1
",3.08558,0.762622001285,2.2044024125405848
"CCc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
",3.8648,0.826383139984,1.6770222904563514
"CCn1nc(C[C@@H](N)C[NH+](C)C)c2ccccc21
",0.0705,0.806915116212,3.8157268046035817
"Cc1scc(CCNC(=O)Nc2ccccc2F)c1C
",3.86824,0.8538760598209999,2.168452608578251
"O=C(Nc1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1)c1cccnc1
",4.3377,0.506032883794,2.8485152369703552
"O=C(CCc1cnccn1)N[C@@H]1CC(=O)N(C2CCCCCC2)C1
",1.8491,0.841679688325,2.862707962821464
"CC(C)(CNC(=O)COc1ccccc1N)S(C)(=O)=O
",0.5870000000000001,0.7632889679070001,2.4025570145496378
"C[C@H](OC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc(Cl)s1
",3.5732,0.7775191923999999,4.6733282100237625
"COC(=O)c1cncc(-c2cccc(Br)n2)c1
",2.6927,0.628038522294,2.2005810049174777
"COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1
",4.06634,0.612554738636,2.5569294286999096
"CCS(=O)(=O)c1ccccc1C(=O)N(CC[NH+](C)C)c1nc2c(C)cc(Cl)cc2s1
",2.84302,0.576688363631,3.220097297278528
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
",0.76952,0.604717830238,2.5877679089431744
"C[C@H]1CN(C(=O)C(=O)NCCc2cccs2)c2ccccc21
",2.5571,0.883473291066,2.8714396149193018
"Cn1cc(Br)c(C(=O)NCc2ccc(F)cc2)n1
",2.2517,0.946935259439,2.0136498875303768
"C[C@@H](CCc1cccc(F)c1)C(=O)NC(C)(C)c1nccs1
",3.9024,0.8479056559020001,3.01184811789174
"O=S1(=O)CC[C@H]([C@@H](CBr)CCSc2ccccc2)C1
",3.6146,0.5573860158039999,3.4276040141619983
"CCC1(C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)CCCC1
",2.55132,0.893514495867,2.2899424058572717
"O=C(NCc1ccccc1F)C1CCN(c2nnnn2-c2ccccc2)CC1
",2.3342,0.73618518326,2.156739439596995
"CCN(C(=O)c1ccc(C)cc1NN)c1ccc(F)cc1
",3.08642,0.662611949687,2.08861736048522
"NC(=O)c1nn(CC(=O)Nc2cc(Cl)ccc2N2CCCCC2)c(=O)c2ccccc12
",2.7778,0.6309669038600001,2.2231923399660354
"CC(=O)C(C)(C)C[NH+]1CCC[C@@H](C(F)(F)F)C1
",1.4588,0.8146130580509999,4.906596011452397
"CC1(C)C[NH+](CCCCC#N)C1
",0.6049800000000001,0.621764549918,4.4477266575616845
"O=C1c2cccc3cccc(c23)N1C[C@H](O)c1ccc(Cl)cc1
",4.187,0.754093740025,2.4803673194176667
"C#CCn1/c(=N\C(=O)c2ccnn2C)sc2cc(C)ccc21
",2.11902,0.683465890944,2.756394324928692
"COc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2ccccc2)cc1
",2.9974,0.8740125668369999,2.3116194869495104
"Cc1cc(CNC(=O)CCC[NH+]2CCN(c3ccccc3)CC2)on1
",0.78452,0.792912399395,3.2984482857024595
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)Nc1ccc2[nH]ccc2c1
",3.6244,0.526878151031,2.7555153046657614
"CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@@]21C
",3.7101,0.7468479091369999,4.45584900587104
"CC(C)(C)C(=O)NNC(=O)c1cnc2ccccn2c1=O
",0.5016,0.762467016066,2.372965887638646
"CC(C)(C)c1ccc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)nn1
",3.0465,0.632937550962,2.3706820054074123
"O=C(NCc1cccc([N+](=O)[O-])c1)N1CCCCCC1
",2.6804,0.678586532391,1.8587109370918429
"Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@@](=O)c3ccc(C(=O)N4CCCCC4)cc32)c1
",5.25664,0.5038622916359999,3.0198072402654517
"C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(C)=O
",3.56502,0.715731963013,2.4027702554497843
"C[C@@H](NC(=O)NCc1ccnc(OC2CCCC2)c1)c1ccc(C#N)cc1
",3.835080000000001,0.7897815104629999,2.750909506130162
"C[NH2+][C@H]1[C@H](Oc2cc(F)ccc2F)CCC1(C)C
",2.094,0.8838031106569999,4.07768127632589
"Cc1csc(-n2nnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C)n1
",2.02734,0.634009842765,2.5476119637726717
"Cc1ccc(CNC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)cc1
",1.92192,0.612573357878,1.812954673868296
"Cc1ccsc1C(=O)Nc1cccc(OCC(=O)N(C)C)c1
",2.77582,0.916631276626,2.0175165476028987
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N(CC(C)(C)O)C(C)C
",3.84732,0.8194048801029999,2.800712545017056
"CC(C)CN1C(N)=[NH+]C[C@H]1C[C@@H](C)c1ccccc1
",0.9157,0.8388727667329999,4.013827574878013
"C[C@H](O)CN1CCN(C(=O)C[C@H](NC(N)=O)c2cccs2)CC1
",0.3726,0.7121217244399999,3.0882307410472114
"COC(=O)C1(c2nc(C3CC3)no2)CC1
",1.1516,0.705809541187,2.8075950324999766
"COC(=O)[C@@H](C)[C@@H](C)[NH2+]CC1(O)CCC(C)(C)CC1
",1.0787,0.7460073249070001,4.393053142367125
"COc1ccc(OCC(=O)N2CCCCC2)c(CO)c1
",1.5788,0.8967184981440001,1.8650801678610731
"CCOc1ccc([N-]S(=O)(=O)[C@H]2C(C)=NC(C)=C2C(=O)N2CCCCC2)cc1
",3.5499,0.7077292517589999,3.7174011481264007
"Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1
",2.82762,0.656893190177,3.5258444007122183
"C[NH+](CCN1CC[NH2+]CC1)[C@H]1CSCC(C)(C)C1
",-1.0882,0.715992744376,6.0405009642010405
"CC(=O)c1csc(NC(=O)CCc2ccccc2Cl)n1
",3.5704,0.838097502307,2.0000710151716583
"Cc1nccn1-c1cncc(N[C@@H]2CCC[C@H]2CO)n1
",1.54362,0.891702242992,3.4914327581597764
"COc1ccc(OC)c(NCCn2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
",1.43254,0.5062535151199999,2.644911848398777
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N2CCC[C@H](CO)C2)C1
",1.4801,0.833326349169,3.8476198193954714
"Cc1ccc2c(c1)c(/N=[NH+]\C(N)=O)c(O)n2C
",0.43532,0.636123381947,3.5688354781616263
"Cn1cc(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])cn1
",-0.1513,0.793480474858,3.4006127708141514
"O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccccc1Oc1ccccc1
",5.0563,0.401059762108,2.28779938896294
"COC(=O)C[C@@H]1CN(Cc2ccc3ccccc3n2)CCO1
",1.9987,0.812564735545,2.61641320695227
"C[NH+](Cc1nc2ccccc2s1)C[C@@H](O)Cn1c(-c2ccccc2)noc1=O
",1.1888,0.495355251145,3.943795948633477
"Cc1ccc(CN(C)C(=O)c2cn(C)nc2C(C)(C)C)cc1
",3.29822,0.856812428788,2.273644348060289
"Cc1cc(OCC(=O)N/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1Cl
",3.87642,0.34971514710600005,2.3868934393448655
"Cc1cc(C(=O)O/N=C(\N)CCl)n(C)n1
",0.39632,0.273684135507,2.938378118803916
"CCc1nc(-c2ccc(N3CCN(C(=O)[C@@H](C)NC(=O)c4ccccc4)CC3)cc2)no1
",2.7661,0.6391739533649999,2.603580532378841
"CC(C)C[C@H]([NH2+][C@H]1CS[C@H](C)C1)C(=O)N(C)C
",0.9467,0.8095951339730001,4.958525031371581
"C[C@H]1CN(C(=O)c2ccccc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C[C@@H](C)O1
",3.8917,0.484346248065,3.8174835749203884
"Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)Nc1ccc(Cl)c(Cl)c1
",5.6402199999999985,0.533457953211,2.2525785972942423
"O=C(c1csc2c1CCCC2)N1CCO[C@H]2CCCC[C@H]21
",3.4105,0.7794880100399999,3.2718134966941337
"CC[C@H]1CCCC[C@@H]1OCc1cnc(NN)s1
",2.9141,0.6217669140659999,3.4938913018762587
"Fc1ccc(C[NH2+]CCCCN2CCOCC2)c(F)c1
",1.1406,0.7710387082760001,3.0654717635611988
"CCN1CCO[C@H](c2ccccc2F)C1
",2.2189,0.742153331409,2.5103674956266744
"O=C(Cc1cccc(Cl)c1)[C@H]1CSCCS1
",3.3002,0.8258812389569999,3.1467281348964526
"C[C@@H](CC#N)Sc1ccccc1NCc1noc(C2CC2)n1
",3.95338,0.75317202243,3.1628242303039187
"COc1cc2c(cc1F)nc(CCl)n2Cc1cscc1C
",4.3410199999999985,0.6394988615339999,2.7371317560253896
"CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)n1
",2.04474,0.7904585991859999,2.2899347635975733
"O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(Cc2cccc3ccccc23)CC1
",3.4525,0.442236045495,2.3965894019704046
"O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OC[C@H]1CCCO1
",3.0448,0.7461365177089999,2.6052683318380847
"CC1(C)CC(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC(C)(C)[NH2+]1
",1.5454,0.811736761588,3.3150494244582434
"C[C@@H]1CCC[NH+](CCNC(=O)NCc2cccc(C(N)=O)c2)C1
",-0.1005,0.608011408395,4.003231451106384
"O=C1CCCN1C(=O)C[NH+]1CCOCC1
",-1.9495,0.6159462644479999,4.1259499345463135
"COc1ccc(O[C@@H](C)CNc2cc(Cl)nc(C)n2)cc1
",3.32642,0.814676780157,2.6387060133854265
"Nc1ccc(F)c(C(=O)N2CCN3C(=O)NC[C@@H]3C2)c1
",0.2575,0.7404966251489999,2.900525459717389
"CC(=O)N1CCC(C(=O)N2CCOC[C@@H]2C[NH+](C)C)CC1
",-1.3832,0.73858803503,3.6608586276910495
"O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc([N+](=O)[O-])c1
",3.7418,0.5279387579689999,2.1600064352108017
"CCCN1C(=O)CCc2cc(NC(=O)N[C@@H](C)CC3CC3)ccc21
",3.6859,0.813103131797,2.737356311189515
"CCO[C@H]1C[C@@H]1C(=O)NCc1nc(C)sc1C
",1.8011400000000002,0.8775714061759999,3.5198315270006777
"Cc1nsc(NC(=O)N2CCC[C@@H](C)C2)c1C(=O)[O-]
",1.07882,0.890882295756,3.3617608901835214
"O=S(=O)(NCc1ccsc1)c1ccc(F)c(F)c1F
",2.6439,0.879688120699,2.3198042689683054
"C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC
",3.8646,0.26432137085,2.8013339117995693
"Cc1csc(SCC2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
",4.43702,0.6419877335809999,2.4309503570557642
"CCC(C)(CC)[NH2+]CC(=O)N(C)Cc1ccccc1C
",2.09552,0.8172763577079999,3.1892901543657963
"CCc1nsc(NCC(=O)NC(C)(C)C)n1
",1.4271,0.846452431936,2.6108769189977057
"CC(C)[C@@H]([NH2+][C@@H]1CCc2n[nH]cc2C1)C1CC1
",1.265,0.8187697859440001,5.092316203760088
"C[C@@H]1CN(C(=O)Cn2cc(NC3CCCCC3)cn2)C[C@@H](C)O1
",2.2635,0.926305750639,3.1363754962919685
"CC(=O)Nc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
",3.3971,0.734498513223,1.9369563314683929
"COCC1CC[NH+]([C@@H]2CCC[C@H](O)C2)CC1
",0.2312,0.742747634916,4.8731207143247195
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1
",-0.29886,0.6990410321780001,4.120175684748277
"CN[C@@]1(C(=O)OC)CCC[C@H]([NH+](C)C2CCCCC2)C1
",0.9076,0.765112424743,4.750709849318066
"c1cc2c(cc1-c1n[nH]cc1CN1C[C@H]3C[NH+]4CCCC[C@@H]4[C@@H]3C1)OCCO2
",1.3469,0.852027309337,4.906091286930118
"COc1cc(C)ccc1NC(=O)NC[C@@](C)(O)CCC(C)C
",3.31232,0.710673201277,2.6595289052899496
"Cn1cc(S(=O)(=O)Nc2cccc(C#N)c2)cc1C(N)=O
",0.79648,0.882001027086,2.2830484787317644
"Cc1ccc(C)c(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)c1
",3.92618,0.312292434439,2.7406441327193956
"O=S(=O)(Oc1cccnc1Cl)c1ccc(Cl)cc1
",3.1561,0.636458867988,2.0360280413765306
"COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3cccs3)nn2)C1
",4.7222,0.608116591846,2.7009020583746497
"CC[C@H]1CC[C@H]([NH+]2CCCN(C(=O)c3cccc(F)c3)CC2)C1
",2.1352,0.910285570544,4.244534726001362
"Cc1cccc([C@@H]2CCCN(C(=O)CCCn3nnnc3CN3CCOCC3)C2)c1
",2.00012,0.695923696367,2.9068454603009077
"CC(=O)Nc1ccc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1
",4.5021,0.468554448196,2.0312034766309206
"CC[C@@H](C)NC(=O)[C@H](C)OCCOC
",0.9526,0.6358470308340001,2.8061395371335003
"CCC1(CC)[C@@H](NC(=O)NCc2nnc3n2CCCC3)[C@@H](C)[C@@H]1OC
",2.2533,0.8271507071850001,4.068620015377997
"O=C(CCOc1ccccc1)NC1CCCCC1
",2.9044,0.861225240015,1.6314200704041075
"CNC(=O)[C@@H](C)C[NH+](C)C1CCC(C)(c2ccccc2)CC1
",1.7837,0.860244962384,4.239674350480817
"CC[C@@H]1CC[C@@](O)([C@@]2(C#N)COc3ccccc3C2)C1
",3.07268,0.8882578515790001,4.036614244922463
"Cn1ncc2c1N=C(O)C[C@@H]2c1cc2ccccc2[nH]c1=O
",2.3852,0.7228659563650001,3.443285768765456
"CCCCC1CCC(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)CC1
",3.2154,0.7785945918899999,2.2134910279252
"CC(C)N(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)[C@H](C)[NH3+]
",1.9026,0.844646243401,3.0518748680753265
"COc1ccc2[nH]cc(CC(=O)Nc3cccc(N(C)C(C)=O)c3)c2c1
",3.3404,0.726645421348,2.1673934515289925
"CSc1ccc([C@H](C)[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1
",2.7395,0.815177801593,3.803971244590869
"Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)c3ccccc3)nc2c1
",4.31524,0.418169117954,2.4840003819240764
"COc1ccc(Cl)cc1C(=O)Nc1ncc(I)cc1C
",3.90892,0.7659319724529999,2.123629641545284
"CCOc1ccccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O
",1.0364,0.603956976366,2.603386326002461
"CCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccccc2C(N)=O)c1C
",3.15952,0.609209504241,2.3294021871884727
"C[C@]12CC[C@H]3[C@@H]4CCCC=C4CC[C@H]3[C@@H]1CCC2=O
",4.5183,0.5583228338690001,3.9926759895102606
"COc1ccc(C[NH2+]C[C@@H](C(C)C)N2CCN(C)CC2)cc1O
",0.7362,0.7905251446179999,3.5829486131239614
"Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",1.1047,0.527688945767,3.5442865566231623
"CCOC(=O)C1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1
",1.8902,0.490033513739,4.215776468056571
"C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C#N)cc1
",2.8012200000000003,0.679393667806,2.2770806305562736
"[O-]/C(Cc1ccc(F)c(F)c1)=N\c1nc(-c2ccco2)n[nH]1
",1.9759,0.592293017007,3.1917233571867567
"COC1CCC(CC(=O)NC[C@H](C)c2nc(-c3ccccc3)no2)CC1
",3.5516,0.8002583530249999,2.831034098844558
"CC(=O)c1ccc(NCc2ccc(N3CC[NH+](C)CC3)nc2)c([N+](=O)[O-])c1
",1.1392,0.455771747396,3.1878988363319483
"C[C@H]1CN(CC(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)cc2)C(C)(C)CO1
",2.738,0.872488027782,3.5478397959844314
"CC1(C)CCSC[C@H]1N1C(=O)c2cccc(N)c2C1=O
",2.3965,0.637213268694,3.4319665586184893
"OCc1ccc(CNc2cnn(CC(F)(F)F)c2)o1
",2.1428,0.880342257394,2.668427463118132
"CCc1ccccc1N1C[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1=O
",4.5753,0.594773452006,3.03808648622271
"CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]12C
",3.6943,0.7754672323080001,4.2169993594054365
"Cn1cc(S(=O)(=O)[N-]c2c(F)cc(Cl)cc2F)cn1
",2.7458,0.870807945634,3.5510308439770064
"COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC
",3.0777,0.525137592934,2.8223695636563484
"COc1cc(CN2C[C@@H](C)OC[C@H]2C)ccc1OCc1ccncc1
",3.2784,0.7924046062450001,2.9202172042500205
"O=C1N=C([O-])N(c2ccc(Cl)cc2)C(=O)/C1=C\Nn1cnnc1
",-0.3514,0.6287023401640001,3.2246114889501647
"Cc1cccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccco2)c1
",2.85682,0.554183149806,3.732358058171284
"Cc1[nH]c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc1Cc1ccccc1
",4.0011199999999985,0.605520211707,2.7870335128025747
"Cc1[nH+]c(C2CCN(C(=O)CCn3cc[nH+]c3C)CC2)nc(N2CCOCC2)c1C
",1.06946,0.7430376739110001,3.9905913851532184
"O=C(CSCc1ncn(-c2ccccc2)n1)NCc1cccs1
",2.8784,0.710277600554,2.419741582928585
"COc1ccc2c(c1)c(=O)c1ccoc1n2C
",2.2933,0.643824405355,2.45737523568671
"O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(c2cccc[nH+]2)CC1
",2.9453,0.452253272183,2.8656041537183707
"Oc1ccc(Cl)cc1C1=[NH+]CCN1
",-0.524,0.590114554678,3.823071766640842
"CCN(C(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12)c1cccc(C)c1
",2.43542,0.777718926927,2.5929325548579616
"C[C@@H](CO)NC(=O)Nc1ccc(OC(F)F)cc1
",1.7903,0.76090820467,2.3933991876491074
"O=C(NCc1ccccc1F)NC[C@H]1CC[NH+](CC(F)(F)F)C1
",1.092,0.703047795695,4.106236750662596
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(C)no1)CC2
",4.14792,0.6544443718190001,2.7034953049467294
"Cc1cc(C[S@](=O)Cc2csc(C3CCCCC3)n2)no1
",3.93612,0.807544301289,3.3162057077449703
"CC(C)c1ocnc1C[NH+](Cc1ccccc1O)C[C@@H]1CCCO1
",2.2677,0.818707909305,4.3941893239028635
"CC(=O)N[C@@H](CC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1
",2.9488,0.870168442137,2.8596580350056233
"CCN1C(=O)S/C(=C\c2ccco2)C1=O
",2.3358,0.722773888317,2.3236100418808388
"CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C)C(=O)N12)C(=O)Nc1ccccc1OC
",3.8241,0.769338654313,3.358151426150937
"COc1cc(N(C)C)c(OC)cc1C=C1C=CC=C1
",3.2792,0.812002509507,2.698889001579669
"CN(c1cccnn1)C1CCN(C(=O)c2[nH]nc3ccccc23)CC1
",2.0939,0.795568014478,2.696736167683492
"CC(C)N1CCO[C@@H](C(=O)c2occc2Br)C1
",2.334,0.8048024911339999,3.3258707984227613
"NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cscn1
",0.9695,0.8645814964499999,2.5018289375208003
"CCC(=O)c1ccc(OC(=O)Cc2coc(-c3ccccc3)n2)cc1
",4.0824,0.37120089849,2.1165223900227956
"CCNC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
",3.8481,0.672492790507,1.8843523584865312
"O=S(=O)(NC1CC1)[C@H]1CCN(Cc2cnc(-c3ccccn3)s2)C1
",1.8612,0.8522468860160001,3.142240222735464
"Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)/C=C\c3ccco3)cc2)[nH]n1
",2.69382,0.228729846153,2.678417086098378
"C[C@H](OC(=O)c1ccccc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
",3.9023,0.370864812728,2.4705742962051964
"C[C@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
",4.6325,0.388916406386,2.620386939473704
"C=CCN(CC=C)C(=O)c1cnn(C)c1
",1.2343,0.6861838986390001,2.645490342068456
"O=C([O-])[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1
",0.0758,0.757806213315,2.8085138037971404
"Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
",3.27642,0.698360437637,2.124401702403656
"N#Cc1ccc(N(C(=O)c2ccc(OCC(F)F)nc2)C2CC2)cc1
",3.4063800000000004,0.7899487128880001,2.5640910163964232
"CNC(=O)[C@H]1CCCN(c2cc(C)c([N+](=O)[O-])cn2)C1
",1.26062,0.671685896595,2.824261383793313
"O=C(Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1)c1ccccc1
",4.808,0.373796213109,2.406481031115121
"COc1ccc(C(C)(C)CNC(=O)c2ccc([N+](=O)[O-])cc2C)cc1OC
",3.62802,0.5766286215690001,2.1635700082026137
"C[C@H]1CCC[NH+](CCNC(=O)Nc2cccc(-c3nnc4n3CCC4)c2)C1
",1.3276,0.7524484566230001,4.098894631956192
"COC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1
",1.7204,0.79553540763,1.657460300885944
"Cc1ccc(C)c2c1N[C@H](c1ccc(N(C)C)cc1)[C@@H]1CC=C[C@@H]21
",5.19594,0.7371557229440001,3.449678764833262
"COC(=O)[C@@]1(NCc2cccs2)CSCC(C)(C)C1
",2.9126,0.8603034730210001,3.5657049897704365
"CC1=C(C#N)[C@](NC(=O)c2cncc(Br)c2)(C(F)(F)F)C([O-])=N1
",1.44498,0.837144720052,3.824252175545147
"Cc1nn(CC(=O)N(C)Cc2ccccc2)c(C)c1S(=O)(=O)N(C)C
",1.40884,0.78469401597,2.220383038702474
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NCC1CCOCC1
",0.4237,0.792184067939,5.208411987502547
"CCCOc1ccc(OCCC2CC[NH2+]CC2)cc1
",2.2177,0.821499385811,3.003744547920121
"CCc1nn(CC)c(CN2CCO[C@@H](C(N)=S)C2)c1Br
",1.7148,0.816029453969,3.3842426425345726
"C[C@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2n1CC(=O)N1CCCCCC1
",2.7951,0.83506742427,3.0225492961880107
"CC[NH2+][C@@]1(c2nc(C)c(C)s2)CCCS[C@@H]1C
",2.45404,0.914475817959,4.911567369881202
"C[C@H](CC[NH2+]C1CCN(C(=O)c2ccccc2Cl)CC1)[S@](C)=O
",1.6651,0.848440811072,4.098980500662597
"Cc1sc([C@@H](C)[NH2+][C@@H](C)c2nccs2)nc1-c1ccc(Cl)cc1
",4.61402,0.685876279462,3.9225062440057923
"Cc1occc1-c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1N
",3.56992,0.501946395791,3.1615785001974066
"Cc1cc(C)c2cc(C[NH+](Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
",3.42194,0.436510344737,3.738447799706013
"C[C@@H](CNC(=O)[C@@H]1CCC[NH+](C)C1)Cn1cc[nH+]c1
",-1.0208,0.739975119323,5.675921752029902
"NC(=O)[C@@H]1CN(Cn2nc(Cl)c3ccccc32)CCO1
",0.8333,0.924460295592,3.0685929553796223
"CCC(=O)Oc1cccc2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc12
",4.6288,0.277638878736,2.401592275326447
"CCc1ccc([C@H](C)NC(=O)[C@H](C)[NH+]2CCc3n[nH]cc3C2)cc1
",1.179,0.781732104931,4.5422767286341665
"O=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1F
",3.2409,0.8773179675949999,1.8002963316553728
"Cc1ccc2ncc(C[NH+]3CC[C@H]4OCCC[C@@H]4C3)n2c1
",1.22652,0.910781552229,4.718231896265923
"C[C@@H]1C[C@H]1NC(=O)NNC(=O)c1cccc(N(C)C)c1
",1.105,0.73343513997,2.8863529173109685
"COc1ccc(S(=O)(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1F
",1.6085,0.703103272101,2.274035861692166
"CCC[C@@H](C[NH3+])[C@]1(O)CCC[C@H](C(C)C)CC1
",2.612,0.7132499783849999,4.3564366032779365
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
",4.5359,0.468968800857,2.053670605272192
"CC(C)N(C(=S)S)C(C)C
",2.3199,0.509907892641,2.9977001359062814
"NC1=NC(=O)N(C2CC2)[C@H]1c1cccc(Cl)c1Cl
",2.9897,0.897939711216,3.2560117465188085
"CN[C@@]1(C#N)CCC[C@@H](n2cc[nH+]c2C)C1
",1.2075,0.82233347831,4.9674855972678635
"Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccccc3Br)c(C)c21
",4.97464,0.504138237602,2.693933399254026
"CCN(CC(C)(C)O)C(=O)C[C@@H](C)Cc1ccc(Cl)cc1
",3.5281,0.817165926409,2.7927175704724085
"O=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCC(=O)Nc1cccnc1
",1.9765,0.771056732439,2.1927845417196785
"CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2ccc(OC)cc2)C1
",2.7181,0.931473805961,2.6775713264143945
"COC1CC[NH+](CCNC(=O)c2ccc(NC(=O)C3CC3)s2)CC1
",0.5201,0.68327926106,3.6459993198271223
"CCc1onc(C)c1NC(=O)NCC(C)(C)c1ccc(Cl)cc1
",4.29812,0.820425516062,2.5334562564903185
"N#C[C@]1(C2(O)CC[NH2+]CC2)CCc2ccccc2C1
",0.77358,0.793511428317,4.438789776681638
"CSc1nnc(S[C@@H](C)C(=O)N(C)C2(C#N)CCC(C)CC2)s1
",3.67148,0.716714339049,3.53206482191517
"Cc1nc([C@H]2CCCCN2C(=O)c2cccnc2)ncc1C(=O)N1CCOCC1
",2.01982,0.7939285283390001,2.9407256847482763
"CC[NH2+][C@H](C)c1cc(F)c(C)cc1N1C[C@@H](C)[C@H](C)C1
",2.87062,0.891261319392,4.401647578255796
"Cc1ccc(C(=O)NCCNC(=O)c2cc(F)cc3[nH]cnc23)cc1F
",2.30932,0.612822720881,2.3195266443635543
"Cc1noc(C)c1CCC(=O)Nc1ccnn1C1CCCCC1
",3.5644400000000003,0.892869163584,2.399191521225582
"CCOC(=O)Cc1[nH]nc2c1[C@H](c1ccoc1)C(C#N)=C(N)O2
",1.32648,0.8236566475730001,3.464724027325145
"CCC[NH2+]CC/C=C/Cc1csc(C)n1
",1.91372,0.560690802968,4.084179630431824
"CC(C)c1nc(C[NH+](C)Cc2nnc3ccccn23)cs1
",1.5241,0.784617763864,3.987948229813066
"CO[C@@H](C)c1cccc(NC(=O)c2ccc(C(=O)N(C)C)cc2)c1
",3.3481,0.899467529131,2.338788322461824
"Cc1cc(NC(=O)NC2[C@H](C)CCC[C@H]2C)n(Cc2ccccn2)n1
",3.58102,0.870658665341,3.290275465355113
"COc1ccc(Cl)c(NNC(=O)NCc2cc(C(C)C)no2)c1
",3.2863,0.6913152946760001,2.4715844845122947
"CCC(CC)NC(=O)[C@H](C)Nc1ccc(C)cc1OC
",3.10882,0.795173634582,2.476952199644129
"C[NH+]1CCCN(CC2(CS)CCCC2)CC1
",0.6970000000000001,0.705152146931,4.689891011150634
"Cc1cccc(N[C@@H](C)c2cc(Cl)ccc2O)[nH+]1
",3.34122,0.875771428338,3.7659720353728123
"COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1-n1cnnn1
",2.4937,0.702504937018,2.250299668599592
"CCOC(=O)[C@@H]1CCCN(C(=O)c2c(C(C)C)nn(-c3ccc(C)cc3)c2C(C)C)C1
",4.84282,0.594109452658,2.9392167292728875
"CC(=O)c1cc(Cl)ccc1OCc1c[nH+]cn1C
",2.2742,0.797962983781,3.2870335798380683
"CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3ccc(C)cc3)nc2c1
",2.71542,0.637164921632,2.3407602586944307
"Cc1cccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c1C
",4.2621400000000005,0.809156172568,2.0418974022298237
"Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3nc4c(s3)CCCC4)n2)cc1
",3.75372,0.7096993994490001,2.806583884812792
"CC[C@@H](C)NC(=O)C(=O)NCCOC
",-0.3363,0.490318378321,2.453164529792371
"CCc1c(C(=O)Nc2ccc([NH+](CC)CC)cc2)cnn1-c1ccc(F)cc1
",3.3823,0.646400386508,3.0890054025010265
"O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1cccc(NS(=O)(=O)c2ccccc2)c1
",4.7674,0.388393745982,2.1898590882177817
"COC(=O)CN(CC#N)Cc1sccc1Br
",2.00918,0.619704197511,2.7582491746490323
"Cc1ccc([C@H]2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1
",3.0185,0.8217912752750001,2.940164546238048
"C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)[n+]1ccc(N(C)C)cc1
",3.5466,0.84465231201,2.89475335118304
"CCCCn1c(N)c(N(Cc2ccco2)C(C)=O)c(=O)[nH]c1=O
",1.065,0.8369586928399999,2.4860123004463617
"CC(C)(C)c1noc(CN2CCO[C@@H](CC(=O)[O-])C2)n1
",-0.2921,0.7748912092649999,3.4405461390380685
"CCCn1nccc1C1CC1
",2.1705,0.647431011756,2.411088673766212
"CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1C
",3.3732800000000003,0.822939968846,2.877698675158701
"C[C@@H](CCl)CS(=O)(=O)[N-]c1cccc(-c2nccs2)c1
",4.02,0.72495810208,4.055650734442665
"C[C@H]1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)C[C@H]1O
",0.7553,0.789833159453,2.9764012483370568
"O=C(NCc1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",2.1809,0.865540645774,2.0125389173036083
"Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)c2ccccc2Cl)n1C
",4.79344,0.487125193671,2.7874240170618947
"C[C@@H](OC(=O)[C@H]1CCCc2[nH]ncc21)c1ccc(Cl)s1
",3.8489,0.8483928513160001,3.7869970468656255
"CNc1ccc(C[C@H]2COc3cc(OC)ccc3C2)[nH+]n1
",1.7398,0.9369422016,3.9109524921081475
"COc1ccc2c(c1)c(CC(=O)N[C@]1(C)CCS(=O)(=O)C1)c(C)n2C(=O)c1ccc(Cl)cc1
",3.53612,0.578569391136,3.0890349024544186
"CC(C)(C)[C@@H]1CCC[NH+]1Cc1ccncc1
",1.675,0.807247897478,4.6151163664986345
"O=C(Cn1c(-c2cscn2)nc2ccccc21)NC[C@@H]1CCCO1
",2.455,0.772837701965,2.8768910211715664
"Cc1cccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1-n1cccc1
",3.94742,0.434697825284,2.5277270892832977
"Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](O)c1ccc(C(F)(F)F)cc1
",3.67912,0.7918165036750001,2.6279706101958844
"CNC(=O)c1ccc(N(C)CCC2CCN(c3cc[nH+]cc3)CC2)[nH+]n1
",0.8123,0.8444507065970001,4.16678825869443
"Cc1n[nH]c(C)c1[C@H](C)NC(N)=O
",0.75584,0.640955058811,3.0726559431001297
"CCc1ccc(O)c(NC(=O)c2ccc(-n3cncn3)c(C)c2)c1
",3.09602,0.714354566264,2.1641717180171667
"O=C(c1c(F)cc(Br)cc1F)N(CC1CC1)CC1CC1
",3.9895,0.763294803115,2.4215619492375917
"O=C(/C=C/C1CC1)NCCC[NH+]1CCN(c2ccccc2Cl)CC1
",1.5174,0.584290232721,3.5520930046589143
"CCCCNC(=O)c1ccc(CN2CCCC2=O)cc1
",2.3389,0.810370230986,1.7690048642173508
"Cc1ccc(C)n1-c1ccc(O)cc1C(=O)[O-]
",1.16324,0.852133931559,2.772392668797078
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)c2ccc(N3CCCCC3=O)cc2)C1
",2.0267,0.834968035935,3.9226780635146405
"COc1cccc(N2C[C@@H](C(=O)NCc3cc(-c4ccccc4F)on3)CC2=O)c1
",3.1586,0.66669842945,2.7156098406879607
"CCC[NH2+][C@@H]1CC[C@@H](N2CCC[C@H](C(F)(F)F)C2)C1
",2.1552,0.838569836955,4.618631573026515
"CC(C)OC(=O)CS[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1
",4.1358,0.7081426163600001,2.8173936412208693
"COc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
",3.8256,0.389176261057,2.963140718065878
"O=C(Cn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O)NCc1ccccc1Cl
",2.829,0.407560046519,2.303206053176547
"CCc1cccc(CC)c1NC(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2C)c1
",4.6582,0.760723211371,2.680247380613963
"CCOc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3cccc(C)c3C)=C2C#N)ccc1O
",4.11832,0.561814604876,2.9825967061415715
"CC(C)=CC[NH+]1CC[C@@H](C(=O)[O-])[C@H]1C
",-1.0042,0.619421857229,5.779770719214847
"CCCn1ccc2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)ccc21
",4.0515,0.664299416057,2.5939678070837715
"N#Cc1ccc(NC(=O)CC[NH+]2CCCC[C@@H]2CCO)cc1Cl
",1.36008,0.741697362862,4.214421510277981
"CCc1nn(C)cc1CNc1cc(F)c(OC)c(F)c1
",2.8814,0.908403423183,2.5530064247620654
"O=S1(=O)C[C@@H](O)[C@H]([NH2+]C2CCCCCCC2)C1
",-0.1794,0.7486118219600001,4.432610434529318
"COCC[NH+](C)CCNC(=O)C1CCC1
",-0.9362,0.6040360871079999,3.974860579967178
"[NH3+][C@H]1CCC[C@@H](N[C@@H]2CC[NH+]3CCCC[C@@H]23)C1
",-0.6612,0.613784123745,5.99537723621791
"O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1cccc(C(F)(F)F)c1
",3.4352,0.8003178209819999,3.2179333182516388
"O=C(C[C@H]1CCCCO1)c1ccc2ccccc2c1
",3.9817,0.7472960702670001,2.354611629828492
"O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc2c(c1)CCC2
",4.4848,0.558019479092,2.3975882200848027
"CCOC(=O)NNC(=O)CSCc1ccc(Cl)cc1Cl
",3.0039,0.802351388266,2.17427383734948
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccc(Cl)cc1
",2.5971,0.31137706531,2.202346269530329
"Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCCc3ccccc32)c1
",3.09272,0.932122138597,2.367381123778156
"CCCNC(=O)C(=O)Nc1nnc(SCc2ccccc2)s1
",2.2951,0.4811070209660001,2.0641497308131296
"CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1
",3.08524,0.858894954972,3.70081468830627
"C[C@H]([NH2+]Cc1ccc(Cl)s1)c1ccoc1
",2.8191,0.872215849016,4.196043345358339
"C[C@H](C(=O)NC1CC1)[NH+](C)Cc1cnn(C)c1
",-0.8981,0.7310432381049999,4.261070258944036
"NC1=NC(=O)[C@@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1
",1.3493,0.924262011681,3.0772330500440104
"COc1cc(-c2nnc([S-])n2/N=C/c2ccc(C)s2)cc(OC)c1OC
",3.12882,0.47017665247,3.094763314542692
"CCOc1cccc(NC(=O)N(Cc2ccccc2OC)C2CC2)c1
",4.2904,0.78424214036,1.9327827638039456
"C[C@@H]1CC(C(=O)NC[C@@H](c2ccc(Cl)cc2)n2cccn2)C[C@@H](C)O1
",3.4457,0.8682921305750001,3.496515882890765
"CC(C)(C)C(=O)NCC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",2.5353,0.8150601203260001,3.163058385277981
"N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O
",4.10498,0.5282656020800001,2.4469822251876305
"CCOc1ccccc1NC(=O)C(=O)NCc1noc(C)n1
",1.03162,0.8101420416339999,2.1663226127698816
"Cc1noc([C@@H](C)OC(=O)c2cccc(OC(F)F)c2)n1
",2.89742,0.78359320233,2.7758267974523254
"COc1ccc(-c2n[nH]c(NCc3ccco3)nc2=O)cc1
",2.0456,0.7519798806119999,2.2901281648790643
"C[C@@H]([NH3+])c1cnn(C[C@@H]2CSc3ccccc32)c1
",2.0755,0.922010713077,4.021106098207305
"C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)c2ccc(OCC(F)(F)C(F)F)nc2)C1
",4.7312,0.57149517065,3.2618562738265275
"CCN(CC)c1ccc(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1
",3.4156,0.423717745659,2.416476887333191
"C[C@H]1C[C@@](C[NH3+])(N(C)[C@@H]2CCCC[C@H]2C)CS1
",2.003,0.842512818544,4.999537324341818
"CC[C@H]1CCCC[C@H]1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",4.0804,0.808186987488,3.57550160878459
"O=C(c1cnn(-c2ccccc2)c1)N1CCC(C(=O)N2CCCCCC2)CC1
",3.1271,0.811143617465,2.106482966801501
"O=C(CN1CCSC1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12
",4.2382,0.6093401227399999,2.9079601882315935
"Nc1c(NNC(=O)c2ccc(Cl)cc2Cl)ncnc1NC1CCCCC1
",3.8671,0.554851859691,2.352889364723536
"O=C(c1cccc(OCC(F)F)n1)N1CC[C@@]2(CCOC2)C1
",1.9781,0.8574552766060001,3.7431536748496494
"Cc1ccccc1OCc1ccc(C[NH2+]C2CC2)cn1
",2.19482,0.875412516654,2.9664598272216764
"COc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)cc3)c(=O)n2C)cc1
",2.1498,0.642421714653,2.4990826925916565
"O=C(NCc1ccco1)c1cccc(NC(=O)[C@H]2CCCO2)c1
",2.3271,0.888495939533,2.446010696935671
"COC(=O)CCn1nc(C)c(C[NH+]2[C@@H](C)CC[C@@H]2C)c1C
",1.01874,0.8364422100910001,4.345166167452916
"C[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(-c2cn[nH]c2)c1
",2.8952,0.661837894028,2.6560917277521856
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\[O-])c2cccc(Br)c2)s1
",2.8791,0.421056851876,3.5483133419695587
"O=C(O[C@@H]1CCOC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
",4.1366,0.582343754429,2.6516340988445566
"O=C1C[C@@H](c2cccs2)[C@@H](c2ccccc2)C(=O)N1
",2.662,0.850301356513,3.019511659849644
"CCCOc1cccc([C@@H]([NH3+])[C@@H](C)c2ccncc2)c1
",2.9571,0.869525891101,3.3625711359344512
"O=C(NC(=S)NCc1ccccc1)c1cccc2ccccc12
",3.6443,0.7049213798530001,1.7362752494376696
"Cc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)NCc2nnn[n-]2)cc1
",-2.27298,0.577494570863,5.064382588865406
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1
",3.3615,0.529787010273,2.2133804994924127
"CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1
",2.6358,0.8027971085310001,1.7060387741392713
"C#CC[C@H](C)OC(=O)/C=C(/C)c1cccc(F)c1
",3.184,0.456367448904,3.1154506790148835
"C[C@H](CNC(=O)NCc1ccncc1)[NH+](C)C1CC1
",-0.0536,0.693739584332,3.972545136561612
"NC(=O)[C@@H]1CCC[NH+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)c3ccccc3)ccc12
",-0.2562,0.464337955723,4.3087809890565465
"O=[N+]([O-])c1ccc(NCc2ccccn2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
",4.0561,0.425304285968,2.1495771649158275
"Cc1cc(Nc2nccs2)cc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)[nH+]1
",3.75802,0.776065927165,3.982508906180313
"CC(C)N(C)C(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.6011,0.8541806692389999,3.3919998953329475
"N#Cc1csc(CNc2ccc(F)cc2OCC(F)F)c1
",4.014880000000002,0.844921982765,2.6225653935742823
"CCC(C)(C)NC(=O)[C@@H](C)N1CCN(c2ccc(OC)c(F)c2)CC1
",2.6496,0.852744093048,2.591946388543965
"CCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2OC)sc2c1CCCC2
",4.2664,0.665092249775,2.2809038079918675
"CCN[C@@H](c1ccc2c(c1)OCCO2)[C@H]1CN(C)CCO1
",1.439,0.918672559213,3.3490929743819664
"Cc1cccc(OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c1
",3.27112,0.631225978714,1.8683027297439097
"COc1ccccc1C(=O)Nc1nc(-c2ccco2)cs1
",3.664,0.776834049858,1.9344020063085896
"O=C(NCc1ccc(-n2cncn2)cc1)N1CCC[C@H]1C1CCCCC1
",3.5216,0.893497641009,2.7423705224209804
"CCCn1nc(C(=O)N(C)[C@H]2C[C@@H](OCC)C23CCCC3)ccc1=O
",2.4631,0.792381556517,4.096151868575973
"CCCC(=O)Nc1cccc(CNc2cc(-n3cccn3)nc(N)n2)c1
",2.5952,0.601660864345,2.3707390279252003
"O=C1CCN([C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1
",4.7035,0.7590024447570001,2.708515349309833
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@@H](C)C1CC1
",3.75412,0.8752153338359999,2.8809020901489912
"CCc1cccc(OC[C@@H](O)Cn2cnc3sccc3c2=O)c1
",2.4603,0.75352057463,2.7187603264106754
"CC(C)C[C@H](CNC(=O)c1ccc(O)cc1O)C(=O)[O-]
",0.2398,0.7079466726129999,3.072465020156949
"Cc1cc([O-])c(C(=O)/C=C/c2ccccc2C)c(=O)o1
",2.22634,0.634108613134,2.823708802384445
"CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3cccc(C)c3C)CC2)c1
",3.19564,0.710447111449,2.318135392308852
"Cc1ccc(S(=O)(=O)N(C)Cc2cccs2)c(Cl)c1
",3.53062,0.845080673046,2.1160767541754044
"CCn1cc(C(=O)NC[C@H](c2ccc(C)cc2)N2CCOCC2)c(=O)c2ccc(C)nc21
",2.8365400000000003,0.641184365051,2.8775113052848638
"O=Cc1cccc(OCC(=O)NC2CC2)c1
",1.1565,0.765369315692,1.851105398425254
"COC(=O)c1cc(C(=O)Nc2cc(OC)ccc2OC)c(=O)[nH]c1C
",1.73942,0.804884774445,2.094162095905149
"COc1ccccc1N1C(=O)S/C(=C(/C)c2ccc(C)c(C)c2)C1=O
",4.94304,0.701945614127,2.338727490357245
"CC(C)c1nc([C@H]2CCCN2c2ncc(C#N)cc2Cl)no1
",3.4545800000000004,0.843866614452,3.302197643987009
"CCCn1nccc1[C@H]([NH2+]CC)[C@H]1CN(C)CCO1
",0.2481,0.82288527337,4.440168116726102
"CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",2.5168,0.819962242095,1.8762619385177783
"CC[C@H](C)NC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",1.6608,0.8854215221799999,3.0208565774932614
"Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.40282,0.6153934191,2.797649329720436
"CC[NH+]1CCN(c2ccc(NC(=O)N[C@H](C)CCc3ccccc3)c(C)c2)CC1
",2.86262,0.670132236162,3.4485157218196387
"CCCCNC(=O)NNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",3.2274,0.5581145404869999,2.9470428246296194
"[NH3+][C@H](C(=O)[O-])c1cc2c(cc1Br)OCO2
",-0.7893,0.800589079331,3.977123244132281
"COc1ccc(Nc2ncc3c(n2)C[C@H](c2cccc(C)c2)CC3=O)cc1
",4.44992,0.713303860433,2.666279328615369
"Cc1cc(C)nc(-n2ncc([C@@H](C)O)c2C)n1
",1.6408599999999998,0.8617826398999999,2.912367646070951
"Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1
",2.04774,0.607194449683,4.889775319760913
"C[C@H](SCC(=O)Nc1nnc(C2CC2)s1)c1nc2ccccc2[nH]1
",3.7247,0.680682524745,2.9440857076852964
"O=C(NC[C@@H]1C[C@H]1c1ccccc1)c1cccc2cc[nH]c12
",3.7014,0.734767020778,2.9078370471536275
"CCO[C@@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1ccccc1C
",0.8675200000000001,0.601841147573,3.732748491479553
"O=C(Nc1ccccc1N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
",3.9936,0.679150273105,2.1542328126300507
"C[C@@H](Cc1ccco1)NC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1
",1.6652,0.873779146298,3.375817393849156
"O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21
",4.0313,0.759972739436,2.1901674238381847
"C[C@H]1OCC[C@@H]1C(=O)N(C)CCOc1ccc(F)cc1
",2.0879,0.832740907965,3.0424661041241574
"C[NH+]1CCCC[C@H]1Cn1c(=S)[nH]c2cccnc21
",1.16109,0.808147292779,4.591133613000205
"Cc1ccc(SCCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1
",4.71042,0.67513884041,1.835747719693126
"O=C(c1ccno1)N1CCC(CNC(=O)C2(c3cccs3)CCCCC2)CC1
",3.6066,0.809463153265,2.773193848602625
"CCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2)CC1
",2.96692,0.680064066788,1.9466243244738912
"N#Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
",0.53698,0.892957282095,1.9171866973552485
"C[NH2+][C@H]1CC[C@@H](Cc2ccc(O)cc2)[C@@H]1C
",1.5426,0.803767262563,4.144776155648588
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)NCCCC(C)C
",3.2996,0.7660734307420001,2.118890049003598
"Cc1ccc([C@H](CNC(=O)N[C@@H]2CCCn3c(C)nnc32)[NH+]2CCCC2)o1
",1.04204,0.740654882499,4.574663083757552
"C#CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCC
",2.71644,0.464452696724,2.5227369997942137
"O=C([O-])CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
",1.1672,0.794581968213,2.625947396655945
"CCOc1ccccc1NC(=O)C[C@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
",3.3205,0.6808172904019999,2.9525645736371646
"c1coc(CN2CCO[C@H](c3ccco3)C2)c1
",2.4461,0.815558060073,2.8711053993662503
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)N[C@@H](C)c3ccc(C)o3)C2)c1
",3.06892,0.80292379294,3.3085537720166633
"COc1ccc(OCC2CC[NH+](CC(=O)Nc3ccn(C)n3)CC2)cc1
",0.7411,0.778137680341,3.3180301048482765
"CCC/C(C)=C\C(=O)C1CCC(=O)CC1
",3.0612,0.657503917935,2.8378944696481945
"CCNc1ncc(CN(C)[C@H]2CCC[NH+](C)C2)s1
",0.6838,0.839231070228,4.619657525287012
"COc1ccc(Cl)c(NC(=O)CN2CCC([NH3+])CC2)c1
",0.9934,0.8833035958050001,2.518228707479349
"COc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)c3ccc(F)cc3)C2=O)cc1
",3.8513,0.500952901605,2.576479795531881
"CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
",3.3433,0.469578353802,2.078032406744466
"CCC[C@@H](C)[NH2+]C[C@H](C)Oc1cccnc1C
",1.90932,0.791241556287,4.126301903432756
"COc1nc(C)cc(C)c1CNC(=O)NCc1ccc(N(C)C)c(F)c1
",2.91154,0.824213044198,2.408157550135384
"C[C@@H]1C[C@@H](C)CN(c2ccc(N)cc2)C1
",2.7511,0.708835722185,2.6973735374267456
"O=C(N[C@H]1CCCc2occc21)N1CCC(OCc2ccc(F)cc2)CC1
",4.1869,0.8412732079530001,2.9242936870903886
"CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2O)s1
",2.83482,0.828362183125,3.281698014732076
"O=C([O-])[C@@H]1C[C@H]1c1cccc(F)c1F
",0.8182,0.7149811680570001,3.4920877480975
"CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1S(C)(=O)=O
",3.3554,0.813174682683,2.1327126963975718
"CC(C)CCCOC/C=C/CS
",2.9252,0.363808958748,3.0067415614078365
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
",5.16732,0.613053661825,2.608286242887516
"C[C@H]1CCCC[C@@H]1n1c(SCC(=O)[O-])nc2ccccc2c1=O
",1.9897,0.6358168579919999,3.2959613919347857
"COc1ccccc1CC(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1
",4.70362,0.729174788976,1.9386567754318929
"O=C(Nc1cccnc1)[C@H]1CCCO1
",1.1991,0.7749139229299999,2.41564857218373
"CC[C@H](CCO)CNC(=O)Cc1cccc(Br)c1
",2.5164,0.811206396057,2.55382434306512
"CC(C)N1CC[C@@H](Nc2ccccc2OC2CCCC2)C1=O
",3.4292,0.8870707396999999,2.8197890654687523
"C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCc2ccccc21
",3.2617,0.608145049135,2.6829478902383737
"O=C(CN(Cc1ccccc1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2
",2.8275,0.468482646265,2.2659695148667964
"Cc1c([C@@H](C)[NH2+]CCn2c(=O)[nH]c3ccccc32)cnn1-c1ccccn1
",1.54332,0.549991451568,3.6014964883786824
"Cc1cc(NC(=O)C(=O)N[C@@H](C)c2ccccc2Br)no1
",2.56142,0.830158861132,2.659583561378053
"COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2c(F)cccc2F)[C@H](C)C1
",5.0039,0.514288312584,3.0891208009315907
"[NH3+][C@H]1CCCCC[C@@H]1C(=O)OCC1CCCCC1
",2.3007,0.621428298663,3.5392466307516837
"C[NH+](C)C(C)(C)C[NH2+][C@@H]1CCO[C@]2(CCOC2)C1
",-1.189,0.7017522482340001,6.04257500344619
"NC(=O)c1ccsc1NC(=O)CCSc1ncccc1Cl
",3.0163,0.782281899752,2.342122108046251
"O=[N+]([O-])c1ccc(CN(C[C@@H](O)c2ccc(F)cc2)C2CC2)cc1O
",3.1375,0.586032157745,2.7894773840190776
"COC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@@H]1c1ccc2c(c1)OCCO2
",2.5732,0.662369130725,3.2748105254082134
"C[C@@H]1C[NH2+]C[C@@H]1C(=O)N1CCN(C)C(=O)C1(C)C
",-1.1051,0.679262141041,4.701392932526833
"CC[C@H](C)n1ncc(C(=O)NCc2sccc2C)c1C1CC1
",4.03142,0.8425732696989999,3.1077520270972894
"CCCC[C@@H](c1nnnn1C1CCCC1)N1CC[NH+](CC)CC1
",1.2399,0.830604954825,4.080852947222699
"CCNC(=O)[C@H]1CCCN(C(=O)C=C(C2CC2)C2CC2)C1
",2.1075,0.791540720692,3.0621270627043127
"O=C(NC[C@H]1CCCCN1c1ncnc2c1oc1ccccc12)c1ccccc1
",4.1649,0.547930675324,2.7848021605980087
"O=C(Cc1ccc[nH]1)NC[C@@H](O)c1ccc(Cl)cc1
",2.0604,0.787273646956,2.6914827836746458
"CC(C)Cn1ccc2cc(NC(=O)C(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)ccc21
",1.4176,0.703282355968,3.9192138529883223
"O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCC[C@@H]1c1cccc(F)c1
",2.1544,0.6305196512510001,3.348225508658727
"CC1CCC(N(C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
",1.8682,0.8392991722840001,2.4992342025914187
"Cc1ccc(F)c(NCc2cc(Cl)cs2)c1
",4.461119999999998,0.8168833131730001,2.2569238599637167
"CCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",1.4265,0.885073467042,2.804637402183213
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)c2ccccc2C1=O
",3.0881,0.81869186243,2.6198278856913184
"Cc1ccoc1C(=O)NCCCNC(=O)C1CC[NH+](C(C)C)CC1
",0.52742,0.648433675742,3.4388911277558054
"C[C@H]1CCCN(S(=O)(=O)NC[C@@H](C)N2CCc3ccccc32)C1
",2.0039,0.898610230933,3.150010149331236
"CCc1nnc(NC(=O)Cc2ccc(-n3cccc3)cc2)s1
",3.0724,0.77797771397,2.1965216744944502
"Cc1ccc(C)c(S(=O)(=O)NCc2nc(-c3cccs3)no2)c1
",2.89344,0.759164540133,2.264482968240106
"CCCC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2ccc(Cl)cc2F)C1
",2.2788,0.800613554982,2.5848171833501805
"O=C(Nc1sc2c(c1C(=O)N1CCN(C(=O)CCC3CCCC3)CC1)CCCC2)c1cccnc1
",4.529,0.611681400583,2.4890122528345766
"COc1ccc([C@@H]2C3=C(CCCC3=O)Cc3nc(SC)nc(N)c32)cc1
",3.5269,0.645126824392,3.2807410842915434
"CC(=O)Nc1ccc(NC(=O)[C@H](C)N[C@@H](C)c2cccc3ccccc23)cc1
",4.476,0.569182631427,2.612480012249188
"C[NH+]1CCN(c2ccc(NC(=O)CCc3ccccc3F)cc2)CC1
",1.7317,0.875001909324,2.8541704669458734
"Cc1noc(C)c1COc1cccc(C(=O)NC[C@H]2COc3ccccc3C2)c1
",3.85154,0.66788186015,2.7494954649680565
"COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
",3.27238,0.8681003158089999,2.8033582285085767
"C[C@@H]([NH3+])CCC(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-2.5645,0.663620322524,4.133574638878265
"C[C@@H](C#N)CSc1ccccc1NC(=O)C[NH+]1[C@@H](C)CCC[C@H]1C
",2.72268,0.775080905315,4.574521466710155
"COc1ccc(OC)c(SC)c1
",2.4257,0.672035097288,1.803401701267978
"Cc1csc([C@@H](NC(=O)N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)C2CC2)n1
",3.28522,0.698141224178,3.5288760159177617
"COCCOC1CCN(C(=O)N[C@H](c2cc(F)ccc2F)C2CC2)CC1
",3.2529,0.7397340781730001,2.945412433934127
"CCOc1c(F)cccc1C(=O)N(C)Cc1ccc(C(=O)NC)cc1
",2.8562,0.870101988741,2.022641871628148
"COc1c(C[NH2+]C[C@H]2CCCN(c3ncccn3)C2)c(C)nn1C
",0.50712,0.851526901329,3.805398751163557
"Cc1cccc2sc(CCOC3CC[NH2+]CC3)nc12
",1.88962,0.93242361686,3.509262679788254
"CSCC[C@H](C)N(C)C(=O)Nc1cc(C(C)(C)C)on1
",3.5774,0.88043180692,3.2628182857592725
"COc1cccc(CNc2ncnc3ccc(F)cc23)c1O
",3.0952,0.7649400581290001,2.1024244560878564
"Cc1ccccc1N1C(=O)C2=C3C[C@H](C(C)C)OC[C@H]3SC2=NC1=S
",3.88192,0.715033984707,4.093232314140131
"Cc1nnc2n1CCC[C@H]2NC(=O)CCCn1ccnn1
",0.60952,0.886786861143,3.2519709032052493
"Cc1nc2ccccn2c1C(=O)N1CCC[C@H](C)C1
",2.5148200000000003,0.785839729992,2.6554981682900287
"C#Cc1cc(F)c(NC(=O)CNC(=O)[C@H](C)CC)c(F)c1
",2.0469,0.820358570579,2.8711090539888904
"CCOc1cccc(NC(=O)c2ccc(C(F)(F)F)nc2[O-])c1
",2.825,0.931503714319,2.4712804323144915
"Cc1cc(S[C@@H]2CC[C@]([NH2+]C(C)C)(C(N)=O)C2)n(C)n1
",0.56902,0.849872383574,4.745488814746868
"O=S(=O)(/N=C(\[O-])COc1ccc2c(c1)CCC2)c1cccnc1
",1.0968,0.612071349122,2.802248863882925
"CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccccc3c2=O)C2=C([O-])CCCC2=N1
",3.8893,0.682377586848,3.622253446950452
"CC(C)[C@@H](C)S[C@H]1CCCN(c2cnn(C)c2)C1=O
",2.6932,0.847726211252,3.765412100947009
"S=c1sc(C2CC2)nn1CN1CCN(c2ccccc2)CC1
",3.3311900000000003,0.787181818374,2.429344751417526
"CC(C)[C@@H](C)CC(=O)NCc1ccc([S@](C)=O)cc1
",2.7224,0.866968249735,3.024444888973462
"CCCn1c(=O)c2ccccc2n2c(SCc3nc(-c4cccs4)oc3C)nnc12
",4.77142,0.340422236994,2.6229716454702867
"Cc1[nH]n([C@H](C)C2CC2)c(=O)c1Br
",2.2183200000000003,0.854055429648,3.743933771154429
"CC(C)OC(=O)c1ccc(Cl)c(NC(=O)NC2CC2)c1
",3.1891,0.826261619483,1.8887311800068216
"c1ccc(OCc2nc(CNc3cnn(-c4ncccn4)c3)cs2)cc1
",3.3099,0.532482641733,2.4706194302920625
"Cc1ccc(F)c(NC(=O)c2cnc(C)cn2)c1
",2.48484,0.883062765956,1.9467978875303764
"Cc1cccc(C[C@@H](O)[C@]2([NH+](C)C)CCC[C@H](C)C2)c1
",1.99182,0.868071157362,4.244374524642741
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N[C@@H](c2nccs2)C2CC2)C1
",0.959,0.769673158469,4.536867493692007
"C[NH+](C1CCCC1)[C@@H]1CCC(C)(C)[C@H]1O
",0.9932,0.710911365008,5.058728378841508
"CCN(CC)C(=O)[C@@H](C)S[C@H](C)c1nc(-c2cccs2)no1
",3.8492,0.74240357125,3.432636519459378
"COc1ccc(CC(=O)N(c2ccc(Cl)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
",3.235,0.772121203239,2.8468410956833345
"CC(C)(C)C(=O)/C(C#N)=C/c1c[nH]c2ccccc12
",3.690080000000001,0.6362465944560001,2.446789476068897
"O=S(=O)([N-]c1ccc([C@H]2C=c3ccccc3=[NH+]2)cc1)c1ccccc1Cl
",1.9697,0.7535567219689999,4.376929483459944
"COc1cccc(COCC(=O)N2CCC(C(N)=O)CC2)c1
",0.9357,0.860146288047,1.9580965581793135
"Cc1sc2ncn(CCC(=O)N(C)[C@H](C)c3ccco3)c(=O)c2c1C
",3.27754,0.689211094552,3.0189302268284424
"CCS[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(SC)c(F)c2)C1
",3.2765,0.617358287907,3.3540119910472104
"CCOc1ccc(N[C@H](C)c2ccc(Br)s2)cn1
",4.4774,0.841051039233,2.775351076096793
"CN1CCCc2cc(/C=C/C(=O)Nc3nc(-c4ccccn4)cs3)ccc21
",4.2394,0.664305115815,2.4252613075050142
"O=C1c2ccccc2C(=O)N1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
",3.606,0.25015789047,2.7317321413740654
"Fc1ccc(C2CC[NH2+]CC2)cn1
",0.6615,0.645024569809,3.939985498996681
"CCCc1nn(Cc2ccccc2)c(N)c1CCC
",3.4186,0.8438361400959999,2.238102789678363
"O=C(CCC1CCCC1)Nc1cc(F)ccc1F
",3.8737,0.8386404289,1.8005810368516428
"C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
",4.4015,0.375034831201,2.3966552293193875
"C[C@H](CCc1ccccc1)NC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",4.3577,0.6800553557819999,2.367086878911225
"CCc1ccc(OCC(=O)Nc2cccnc2C)cc1
",2.96992,0.899546733461,1.761389479601965
"C[NH+]1CCc2c(sc3c2C(O)=N[C@@H](/C=C/c2ccc4c(c2)OCO4)N3)C1
",1.8172,0.759631758107,4.865125113407483
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(C4CC4)cs3)c2)C1
",3.9394,0.769124940289,3.076699104452018
"Cc1nn(C)c(Cl)c1CN1C[C@H](C)OCC1(C)C
",2.38122,0.827874546167,3.4191069584497362
"CCC([NH3+])(CC)[C@@H]1CCO[C@]2(CCSC2)C1
",2.0894,0.8285921747849999,5.374468668187221
"O=C1COC(=O)[C@@H]1[C@H](c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2
",1.7236,0.6489409639989999,3.635529947662879
"N#Cc1c(F)cccc1Sc1nc2ccc(N)cc2o1
",3.5719800000000004,0.710529011662,2.5751352285898186
"COC(=O)c1cc(-c2ccccc2)nc2nc(NC(C)=O)sc12
",3.1033,0.738148894588,2.2721303055182123
"Cn1cc([C@@H]2CCCN2C(=O)C2CCC(n3cccc3)CC2)cn1
",3.3166,0.852804747439,3.0924156551291566
"CC(C)(C)c1ncc(C[NH+](Cc2ccco2)C[C@H]2CCCO2)s1
",2.7977,0.8767657853280001,4.4048845872010585
"C[C@H](O)C1CCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)CC1
",1.196,0.810749551974,3.2657170374415787
"CC[NH+](CC)C1([C@H](NC)c2c(F)cccc2F)CCCC1
",2.4628,0.8239458716079999,4.2223989459934375
"Cc1nc(-c2ccccc2)sc1C(=O)N[C@H]1C=CS(=O)(=O)C1
",2.15902,0.936231008353,2.9397299020515253
"CC(=O)C1=C(C)C(c2csc(CN3C(=O)CNC3=O)n2)=N[C@H]1C
",1.2916,0.850750134305,3.65090438235473
"O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1
",4.3626,0.363555263651,3.2086781090080487
"CC(C)(C)Oc1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)ccn1
",3.7665,0.861705518418,3.2115412475578307
"CC[C@H](NC(=O)N[C@@H](c1nccs1)C1CC1)c1nc2ccccc2[nH]1
",3.921,0.6056215859849999,3.3275422042500216
"O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1
",4.6622,0.474952110685,2.0509907133764287
"O=[S@@](c1ccccc1F)[C@@H]1CCOC2(CCSCC2)C1
",3.3781,0.820771721779,4.454056518734308
"N#Cc1ccc(/C=C/C[NH+]2C[C@H]3CC=CC[C@H]3C2)cc1
",2.05238,0.8363163230030001,4.683407986773831
"COc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1Cl
",-0.261,0.740379798458,3.6039496355415666
"Cc1cccc(C)c1NC(=O)NCCNC(=O)c1ccc(Cl)cc1
",3.50834,0.7091596403470001,1.7859910129452423
"CN(C)c1ccc(NC(=O)C(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)cn1
",0.0034,0.7633877236130001,4.018456676807136
"O=C1CN(C(=O)CCC(=O)Nc2ccccn2)CCN1
",-0.2413,0.8203853145219999,2.180369236686984
"CCc1ccccc1OCC(C)(C)C[NH2+]C1CC1
",2.3798,0.787923163314,3.242972349068838
"Cc1cc(S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)c(F)cc1F
",2.1985200000000003,0.897753968546,2.1769626116823257
"Cc1ccc(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)cc1
",4.15592,0.841563542537,2.1599474871074964
"CC[C@@H](Br)[C@H](C)c1cc(F)c(C)cc1F
",4.55022,0.6796231668739999,3.3325518975281834
"O=C(Nc1ccccc1N1CCCC1)[C@H]1SCCc2ccccc21
",4.2559,0.870835784247,2.78479069614448
"Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)CCCBr)[nH]c(=O)c1C
",2.94604,0.591379021715,2.8646592049536497
"CC(C)[C@@H](C(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1)[NH+]1CCCCC1
",2.4142,0.824398914014,4.067973573268043
"C[NH2+][C@H](C)c1ccn(CCC[C@H]2CCCO2)c1
",1.7015,0.808259558845,4.223654253210638
"C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccccc1
",-0.3182,0.588175736021,2.736193184748277
"COc1ccc(C(=O)N2CCC(OCc3ccccc3OC)CC2)cn1
",2.9202,0.789480624993,2.11956425869443
"CCc1nc([C@@H]2CCCN2Cc2nc(Cc3ccccc3)no2)no1
",2.9429,0.676428429312,2.978414390256084
"CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCCCCC2)c1C
",4.06872,0.7597154681630001,2.0877056240422984
"C[C@@H]1CCCN(C(=O)c2ccc(=O)n([C@H](C)C(=O)[O-])n2)C1
",-0.5737,0.773474957141,3.4354107018658717
"C[NH+](CC(=O)NCC(=O)c1ccccc1)[C@H]1CCSC1
",0.0057,0.747204915142,4.060480447675342
"COC(=O)N1CCC[C@@H]([NH2+][C@@H](c2ccccc2C)C2CC2)C1
",2.24032,0.929261428101,3.906998940644751
"CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(N2CCCC2=O)ccc1Cl
",2.1596,0.829178344422,2.7031997920458353
"NC(=O)[C@@H]1COCCN1CCOc1ccccc1Cl
",0.9049,0.88583108221,2.646675091366953
"CC(C)COC1CCN(Cc2cnc(-c3ccsc3)s2)CC1
",4.5086,0.74205316648,2.588328886032912
"CC(=O)C[C@H](C)C(=O)c1ccccc1C1CC1
",3.3619,0.712966694499,2.6551211577766374
"O=C(N1CCN(c2ncccn2)CC1)C1(c2cc(-c3ccccc3)on2)CC1
",2.512,0.696561140001,2.568701353293056
"CC(C)Cc1ncc(CN2CCN[C@H](C(=O)N(C)C)C2)s1
",1.2036,0.898645445821,3.2762435083276547
"CCOC(=O)CSc1nccc(C)n1
",1.44022,0.4335676071,2.1081835442720203
"CNC(=O)[C@H](C)CN(C)C(=O)[C@H]1CCN(c2ccc(C)cc2)C1=O
",1.18842,0.8342733507619999,3.176701523542688
"Cc1ccc2nc(NC(=O)/C=C/c3cccs3)sc2c1
",4.31812,0.70160060841,2.205690065948465
"CCc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccccc3F)sc2n1
",4.28184,0.67130606397,2.3764191291532306
"C[C@@H](NC[C@H](O)c1ccncc1)c1cc(F)c(F)c(F)c1
",2.8831,0.8273776702079999,3.053730874977697
"O=C(NCCc1nc2ccccc2n1Cc1ccc(Cl)cc1)[C@H]1CCCO1
",3.5757,0.690150175728,2.547501282027097
"Cc1cnc([C@@H](NC(=O)NC[C@H]2CCCO2)C2CC2)s1
",2.38082,0.876907642198,3.418815670347408
"O=C(NCc1cn2cc(Cl)ccc2n1)c1c[nH]c2nccc(Cl)c12
",3.4474,0.575295474817,2.6984334728863395
"CCOc1ccc(F)c(C(=O)N2CCN(C)c3ccc(F)cc32)c1F
",3.5992,0.826693932605,2.4335876910261405
"O=C(NCCOc1ccc(F)c(F)c1)c1cccc2[nH]ccc12
",3.2549,0.698450138556,2.015281731015792
"O=C(NCC[C@H](O)c1ccccc1)Nc1ccccc1N1CCCC1=O
",3.0586,0.737734750937,2.5143910219214813
"O=C([C@@H]1NCCc2[nH]c[nH+]c21)N1CCSCC1
",-0.409,0.741910573773,4.5554613450676085
"Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)N[C@H](C)c2ccccc2)c1
",6.03864,0.420088078848,2.546412950019615
"CCNC(=O)c1ccc(Cl)cc1N[C@H]1CCN(C)C1=O
",1.7323,0.896008716119,2.6903489362408664
"C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1
",0.0064,0.7664927393500001,2.869512945733419
"CC[C@H]([NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1)C(C)C
",1.269,0.711433659618,5.653486144301205
"O=C(N[C@@H]1C[C@H]2CCCc3cccc1c32)N1CC[NH+](C2CC2)CC1
",1.6238,0.8587334005699999,4.459396739096364
"COCc1ccc(CNC(=O)CN2C[C@H](C)O[C@H](C)C2)cc1
",1.5584,0.874335034635,2.708902414590161
"C/[NH+]=C(/NCCc1ncc(C)s1)N[C@@H]1C[C@@H](C)N(c2ccccc2)C1
",0.90702,0.5575834850399999,4.014996050403867
"COCCN(Cc1ccco1)C(=O)N[C@H]1CCCC[C@@H]1C
",3.0163,0.867752283344,2.974266126967088
"CCCOc1ccc(CO[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1
",3.3885,0.6717352928129999,3.886415058074938
"CC1=c2ccccc2=[NH+]C(=O)[C@@H]1SC1=NN[C@H](C(C)C)N1C1CC1
",-0.4799,0.8088030557320001,4.925026183085212
"COc1cccc(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
",3.2959,0.640019263517,1.8371397506293776
"Cc1nn(C[C@@H]2Cc3ccccc3S2)cc1C[NH3+]
",1.65042,0.91946564249,3.833305775017783
"O=C(c1nc(C2CC2)n2ccccc12)N1CCOc2cccc(F)c21
",3.39,0.7059037413629999,2.7019031592535665
"Cc1ccc(CN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1
",4.2464,0.514939653132,2.6693461078048197
"Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
",4.24682,0.822887439402,2.1846462951142787
"CC(C)Oc1ccc(CCNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1
",2.9738,0.739520460973,2.855457463774046
"COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
",3.2871,0.516266593167,1.7447705422046018
"C[C@H]1Oc2ccc(NC(=O)CCc3nc4ccccc4s3)cc2NC1=O
",3.587,0.720166808048,2.7388039449984043
"CCc1c(Cl)cc(N)c(O)c1Cl
",2.8436,0.543783083747,2.5968075663706163
"CCOc1cccc(CN2CCC[C@@H](c3nccs3)C2)c1
",3.9214,0.808805376702,2.577403018894953
"Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2)c1
",2.70572,0.932745261853,1.5915596569380348
"C[C@H]1CN(C(=O)c2cc3ccccc3n2C)c2cc(F)ccc2C(=O)N1
",3.0961,0.723289190314,3.0085622758730084
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2cc(C(N)=O)cs2)C12CCCC2
",1.5995,0.842705824568,5.157308004188009
"O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
",2.8984,0.7116517058030001,3.139437208275924
"C[C@H]1CC[C@@H]([NH+]2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)C1
",0.0642,0.886638493889,5.5001150120001405
"CC[NH+]1CCC[C@H]1CN(C)c1cc(C(N)=O)c(N)cc1F
",0.0102,0.688961434845,4.590840661380041
"COc1ccc(N2C(=O)C[C@@H](C3=C([O-])CC(C)(C)CC3=O)C2=O)cc1
",1.5782,0.785484187299,3.257406795783784
"CCOC(=O)C1=C(CSc2nc([O-])cc(C)c2C#N)OC(N)=C(C#N)[C@@H]1c1ccccc1
",2.75248,0.518684843824,3.5967031884233336
"CC(C)(C)NC(=O)CS/C(=N\c1ccc(F)cc1)[N-]C#N
",3.3158800000000004,0.51890083933,3.4186832965455287
"C[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)[C@H](C)CO1
",2.6859,0.928929906095,3.426785543305666
"Cc1cc(SCC(=O)[O-])c2cc(I)ccc2n1
",1.98982,0.625442656292,2.9182220646556143
"CC(C)n1cc([C@@H](C)[NH2+]C[C@@H]2C[C@@]23CCc2ccccc23)cn1
",2.9925,0.895734088335,4.906185349368274
"CC(C)Oc1cccnc1C(=O)N1CCCN(C)c2ccc(F)cc21
",3.4946,0.83658448691,2.4928011262865333
"Cc1c([C@H]2CCC[NH+]2C/C=C/c2ccccc2[N+](=O)[O-])cnn1C
",2.06992,0.6781947864710001,4.391440514144843
"Cc1cc(Nc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
",3.17862,0.6642018373699999,2.1344210810387274
"CC1CCC(C[NH+]2CCC(C(=O)N[C@@H](C)C(C)C)CC2)CC1
",2.2683,0.8040524971840001,4.028562115369672
"CCOC(=O)N1CCC(NC(=O)N(C)Cc2ccc(C(C)C)cc2)CC1
",3.5723,0.8506915390340001,2.11958525869443
"COc1cc(OC)c(OC)cc1CN1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C
",0.4218,0.758500859908,3.5072118875079386
"CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC(C)C)[C@H]1c1cccs1
",4.2094,0.823011620366,3.1748166113831937
"COC(=O)[C@@]1(NC2CC2)CC[C@@H](n2cc[nH+]c2C(C)C)C1
",1.8144,0.848010071342,4.66454228081324
"Cc1cc(C)[n+]2c3ccccc3n(C)c2n1
",1.92884,0.524849844212,2.9843638599637163
"Cc1ccccc1[C@@H](C#N)NC(=O)CCC(=O)c1ccc(Cl)s1
",4.0539,0.772562176688,2.8158154400470394
"CSc1sc(C)cc1[C@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2
",5.66322,0.565113449175,3.3340763630727395
"C[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](C)C1
",2.4039,0.633786350109,2.9605888147468686
"Cc1nc(SCC(=O)Nc2cc(Cl)ccc2F)c2ccccc2n1
",4.46152,0.526431038965,2.027123301727576
"COC(=O)C[C@H]1CCCCN1C(=O)[C@H]1CCCN(CC(F)(F)F)C1
",2.2049,0.731764930812,3.1209706252102496
"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
",3.8118,0.75939011902,2.0922373320894407
"C[C@@H]([NH3+])C(=O)NCc1cc(=O)n(C)c(=O)n1C
",-2.6694,0.634881121125,3.5177067156969795
"CNC(=O)COc1ccc(C[NH2+]Cc2ccc(F)cc2F)cc1
",1.3532,0.817638123495,2.8597525540389235
"COc1ccc(CNc2ncnc(NCc3ccc(C)cc3)c2N)cc1
",3.60002,0.589048795886,2.006457797155969
"CSc1ccc(C(=O)CSc2ccncc2)cc1
",3.7785,0.5951139372500001,2.044447674512625
"CCOCCN(C)C(=O)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1
",0.9396,0.64130778917,3.3491907833241163
"CC(=O)Nc1cccc(C(=O)N(C)Cc2ccc(F)cc2)c1
",3.0563,0.932210455396,1.6897031806419918
"CC(C)NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1
",3.4837,0.862713418656,2.75140715015913
"Cc1ccc([N+](=O)[O-])c(C(=O)N2CCC(OCc3ccccc3F)CC2)c1
",3.86372,0.571160219825,2.173108755360289
"Cc1nn(-c2ccccc2)c2sc(C(=O)NC[C@H](c3ccco3)[NH+](C)C)cc12
",2.60402,0.526015111306,3.5657667694281763
"CCOc1cc(C(=O)NC[C@@H](O)c2ccco2)ccc1OC
",2.1503,0.8218114078540001,2.4517378424981735
"Nc1scc[n+]1Cc1cccc(F)c1
",1.8052,0.7562372247399999,2.7313894318459853
"CC(C)Cc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)n(C)n1
",4.2056,0.665729783367,2.9184676955181548
"Cc1cc(C(=O)N2CCn3c(C)nnc3C2)c(C)n1Cc1ccco1
",2.30216,0.735325950212,2.5811123412687333
"[NH3+]CCOc1cccc2c1OCCO2
",0.0785,0.7646841969179999,2.9176922179623066
"Cc1cccnc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1
",1.94412,0.935594013679,3.20374715526368
"CSC[C@H](C)N(C)C(=O)NCCC(F)(F)F
",2.3317,0.821562095053,3.2917701203765093
"O=C(c1ccc[n+]([O-])c1)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1
",4.1212,0.520326714342,3.1384006718672
"Cc1ccnc(C[C@@H](C)N(C)C(=O)c2ccc(C)c(NC(=O)C3CC3)c2)c1
",3.75014,0.823277335355,2.7087306959590425
"C[C@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)Oc1ccccc1F
",2.5134,0.478992215284,2.562907203580705
"C[NH+](C)[C@H]1CCCN(CC[C@@H]2CCCC2=O)C1
",0.3546,0.7829505260349999,4.353093126837011
"CCCC[C@H]1CCC[C@@H]1NC(=O)CS(=O)(=O)CC
",1.8962,0.776286096495,3.172377351679109
"COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1
",0.0064,0.758195122199,2.8081621389834868
"Cc1ccc(S(=O)(=O)CCCSCC(C)C)cc1
",3.54802,0.701823675809,2.1333212344691503
"Cc1ccccc1[C@H]1CN(C(=O)NCc2cccc(OCC(F)F)n2)CCO1
",3.31702,0.806055704734,3.0633971540435594
"O=C([O-])[C@H]1CC1(c1ccccc1)c1ccccc1
",1.7425,0.8216286896189999,2.85224985785802
"CC(=O)Nc1cccc(NC(=O)NC[C@H](Cc2ccccc2)[NH+](C)C)c1C
",1.83072,0.605211123895,3.21637857121892
"CO/C([O-])=C1/C(C)=NC2=NC(SCC(C)C)=NC(=O)[C@@H]2[C@H]1c1cccs1
",2.8246,0.7348977477940001,4.65074545753704
"Cc1ccc(N2C(=O)/C(=C\c3[nH]cnc3C)N(C)C2=S)c([N+](=O)[O-])c1
",2.53914,0.391796047457,3.1372335891178187
"O=C1N[C@H](c2ccc3ccccc3c2)Oc2ccccc21
",3.6608,0.7160210593619999,2.5499496690190213
"CCC(C(N)=O)(C(N)=O)c1ccc(C)cc1
",0.61342,0.741905448579,2.4726341896340465
"Cc1noc([C@H]2CCCN(CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)C2)n1
",3.04182,0.771390592388,3.7373684992573777
"CCNc1cc[nH+]c(COc2ccc(C)cc2Br)c1
",3.5824199999999995,0.8905732644159999,3.2812207383963123
"CCN1CCO[C@@H]([C@@H](Cc2ccc(OC)c(Br)c2)[NH2+]C)C1
",1.2827,0.8424455686750001,3.8660474959370994
"Cc1cccc2c1ncn1c(=O)n(CC(=O)Nc3cccc(Cl)c3)nc21
",2.64472,0.601126466451,2.277628034162205
"Cc1ccc([C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCC(C)C)cc1
",3.76212,0.8308154501549999,2.7999553174697684
"C=CCNC(=O)[C@@H](C)[NH+]1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1
",2.2707200000000003,0.5697923526399999,3.8924776531968566
"Nc1nc(SCc2c(C(=O)[O-])sc3cccc(F)c23)n[nH]1
",1.3965,0.7100420247310001,3.099093685621217
"C#Cc1cc(F)c(NC(=O)N2CCC[C@@H]2c2ccccc2OC)c(F)c1
",4.3237,0.7976478341050001,2.8535707057992483
"COc1cc(C(=O)OCC(F)(F)F)c([N+](=O)[O-])cc1OC
",2.3311,0.471634871318,2.1709149491034982
"N#Cc1cc(N)ccc1OC[C@H]1Cc2ccccc2S1
",3.23628,0.864118908063,3.0259204578227337
"C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc23)CC1
",0.2321,0.750214446049,3.976152182458368
"CCC[NH2+]CC/C=C(/C)C1CCCCC1
",2.8765,0.508685924782,3.7590751581599102
"CC(C)N1C(N)=[NH+]CC12C[C@H](C)C[C@@H](C)C2
",0.3006,0.688337572262,5.299964339028009
"CCN(CC)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
",2.9238,0.849602257767,1.8994070041826452
"COC(=O)N[C@H](C(=O)Nc1ccnc(-c2ccccc2)n1)C(C)C
",2.4627,0.878695189593,2.4841907543582864
"Cn1cc(/C=C/C(=O)NNC(=O)c2cn[nH]n2)c2ccccc21
",0.7708,0.498836151139,2.625607605141665
"COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3ccccc32)cc1
",4.6541,0.452158677256,2.707199836957052
"C[C@H](O)C[C@H]1CCCN1C(=O)c1ccc(O)cc1
",1.7677,0.864173859555,2.8154685479114465
"Cc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(F)cc4)c3c2)c1
",4.27392,0.536665479976,2.367180840815012
"O=C(CCn1ccnc1)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-0.916,0.7161928977709999,4.017314538861674
"O=C(NC[C@H](O)c1ccc(Cl)cc1)NC(C1CC1)C1CC1
",2.8612,0.750864387677,2.714743773579645
"Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c1nn(Cc3c(F)cccc3Cl)c(=O)n21
",2.5726,0.415238496467,2.756509434703629
"O=C(CSc1ncnc2sccc12)N(Cc1ccco1)C1=CCCCC1
",4.8631,0.42829598611,2.8219281907623617
"CC(C)(C)n1cc(C(=O)OC[C@H](C#N)Cc2ccccc2)cn1
",3.17738,0.78389961159,3.101087315047039
"C=CCNC(=O)c1cn(-c2ccc(C)cc2)nc1-c1ccccc1
",3.76352,0.706878208366,2.009388656832828
"CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc2oc(=O)[nH]c2c1
",2.167,0.7547261345899999,2.25695656977647
"Cc1csc(N)[n+]1CC(=O)c1ccco1
",1.40212,0.638360287769,3.2561485034193005
"CCc1cc(=O)n(CC(=O)NCc2ccc(F)cc2)c(-c2ccccc2)n1
",2.9282,0.724048785837,2.033490996803057
"CCOc1cccc(CNC(=O)[C@H]2CC[C@H](C[NH3+])O2)c1
",0.491,0.8117395560349999,3.4037209335053022
"COc1ccc2c(c1)SC(=O)C2=O
",1.5102,0.641519448332,2.401574365393442
"CSCCCNC(=O)C(=O)Nc1ccc(SC)c(F)c1
",2.3554,0.480889702716,2.3080780331536754
"C#Cc1cccc(NC(=O)C[NH+](C)[C@@H]2CC[C@H](C)C2)c1
",1.3097,0.8044776278069999,4.35153512404334
"Cc1nc([C@@H]2CCCCN2C(=O)c2cnn(C)c2)nc2c1CC(=O)N2Cc1cccc(F)c1
",3.11432,0.604524116287,3.2712915794926025
"Cc1nc(C)c([C@H](C)[NH+](C)Cc2cc3c(cc2O)OCO3)s1
",1.97014,0.908814319869,4.22567838578977
"NC(=O)[C@]1(N)CC[C@@H]([NH+]2CCCCCCC2)C1
",-0.4293,0.635876115535,5.013658511452396
"C[C@H](N[C@@H]1CCN(C2CCCCC2)C1=O)c1cccc([N+](=O)[O-])c1
",3.179,0.654419148521,3.034368794687831
"CCc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2cnn(C)c2n1
",1.6533,0.6755828738740001,2.2986109634660803
"O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
",2.4195,0.639954594305,2.569240221568569
"Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1
",3.11432,0.719178858042,2.0627656470997096
"CN(c1ccccc1)C1CCN(C(=O)C[C@H]2C=CCC2)CC1
",3.4701,0.7774456837710001,2.8282571973368835
"COc1cc(CC(C)=O)cc(OC)c1
",1.8353,0.738132207867,1.814655079619264
"NC(=O)c1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
",3.2528,0.63704593849,1.887987663792693
"O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-])c1ccc(N2CCCCC2=O)cc1
",-1.9934,0.616672071415,3.831128445339123
"C[C@H](NC(=O)C(=O)Nc1ccc(F)c(F)c1)c1ccc(F)cc1Cl
",3.5732,0.80575489489,2.48034581573778
"CSc1nnc(C)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1
",4.66942,0.427035882652,2.6171688959816257
"CCc1c(C)nc2n(c1=O)C[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)CS2
",3.13672,0.796786961714,3.0788248680753267
"COCCn1nc(C)c(NC(=O)N[C@@H](C)[C@@H]2COc3ccccc32)c1C
",2.8325400000000003,0.8266107600779999,3.3146032815623285
"COC(=O)[C@H](NC(=O)C1(Cc2ccccc2)CC1)c1ccc(F)c(F)c1
",3.318,0.79096519728,2.759074868075325
"O=C1[C@@H]2[C@@H](c3ccccc3O)N[C@@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]2C(=O)N1Cc1ccccc1
",-0.2885,0.460319560748,4.595606386917386
"CS(=O)(=O)[C@H]1CCC[C@@H]([C@@H]2CCCCCC2=O)C1
",2.7392,0.72252171093,3.4983923370614014
"COc1cccc(C(=O)N[C@H]2CCO[C@@]3(CCSC3)C2)c1F
",2.6188,0.925117513117,3.9577283851904825
"CCN(CC)S(=O)(=O)/N=C(\[O-])CCc1c[nH]c2ccc(C)cc12
",1.75432,0.6215723390219999,3.089315597149657
"C[C@@]1(C(=O)Nc2ccc(N3CCc4sccc4C3)cc2)CC1(Cl)Cl
",4.8332,0.738770030881,2.9610336935086887
"CC(C)(C)c1nnc(NC(=O)NCc2cn(-c3ccccc3)nn2)s1
",2.738,0.744241994463,2.450211582872201
"C[NH+](CC[C@@H]1CCOC1=O)C1CCC(CO)CC1
",0.0054,0.7006841754709999,4.642530828454434
"CC[C@@H]1CCC[C@@H]([C@H](O)C2([NH+](C)C)CCCC2)C1
",2.021,0.791981314029,4.6602784909075545
"C[C@H](NC(=O)COn1nnc2ccc(Cl)cc21)c1ccco1
",1.9837,0.7811392853,2.938439614919302
"Clc1ccc(-n2ccc3ccccc32)cc1
",4.2839,0.560792130449,1.7075995391781191
"CN(Cc1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cn1
",3.508,0.845653675585,2.2991579978259047
"Cc1ccc(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1Cl
",4.16542,0.660896120023,2.155322390022796
"CC(C)c1[nH+]ccn1CCN1CCN(CC(=O)Nc2cccc(Cl)c2)CC1
",2.3353,0.7899498520730001,2.9744486391606983
"COCC(=O)N1CCCN(Cc2cnc(-c3ccccn3)nc2)CC1
",1.2193,0.824072439225,2.2563203615717957
"CCC(CC)[NH+](C)Cc1cnc(N)s1
",0.9286,0.7769268470890001,4.7587569359637225
"C=CCNC(=O)c1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1
",2.7310000000000003,0.628573909529,2.132382636765937
"Cc1cc(NCC(=O)N(C)C2CCC(C)CC2)ccc1-n1cnnn1
",2.41972,0.902975593473,2.5250958732297306
"CC(C)c1nn(C)c2c1[C@@H](c1ccc(Sc3nncn3C)o1)CC(=O)N2
",2.8903,0.7510762507590001,3.8644821915737464
"Brc1cnc(NCc2cccc(Cn3ccnc3)c2)nc1
",3.096,0.763175299626,2.299071660134402
"Cc1nc(NC(=O)CCn2c([S-])nnc2-c2cccs2)sc1C
",3.01454,0.6971695072220001,3.000271843979752
"COC(=O)CNC(=O)c1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)cc1
",2.6002,0.778379744685,3.3548059079016808
"CCCc1cc(NC(=O)c2ccccc2S(C)(=O)=O)n(C)n1
",2.0284,0.917788277167,2.255686434109835
"NC(=O)CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O
",2.1395,0.803425669858,2.2087588410577244
"CCCc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)NC)c2)s1
",1.7901,0.8256064890539999,2.2590035092375707
"COc1ccc(NC(=O)NCc2ccc(C(=O)[O-])cc2)c(OC)c1
",1.389,0.8428903504299999,2.1438562253447824
"C[C@H]([NH2+][C@H](C)Cc1ccsc1)[C@H](O)Cc1ccccc1
",2.2346,0.8079901926649999,3.938561613343517
"O[C@@]1(c2cc(Br)ccc2F)CCC[C@@H](C2CC2)C1
",4.376,0.8227398353129999,3.2093251632960618
"CC[C@@H](C)NC(=O)[C@H](C)Sc1ccc(F)cc1N
",2.8032,0.634690425691,2.8889746632960644
"CCc1ccccc1NC(=O)N[C@H](C)C(=O)N1CCCC[C@@H]1C
",3.16,0.8833195525149999,2.748723048739519
"O=C(CNC(=O)c1ccoc1)NC[C@H]1CN2CCCC[C@@H]2CO1
",0.3789,0.837002172387,3.2639487663055355
"Fc1cccc(F)c1CN(Cc1cnc2ncccn12)C1CCCC1
",3.9523,0.679779152615,2.687880319422165
"Cc1cccc(-c2cc(Nc3cccc(C(=O)NC(C)C)c3)ncn2)c1
",4.3338199999999985,0.69119737234,2.0600563085904806
"O=C(NCC#Cc1ccccc1)NC[C@@H]1C[C@@]12CCc1ccccc12
",3.2414,0.820346269806,3.78247687600098
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(SC(F)F)cc1
",4.3566,0.6697487130049999,2.3750944677395864
"Cc1ccc(OCc2nc(C(=O)Nc3cc(C)ccn3)cs2)cc1
",3.98624,0.736630899868,2.091532469541857
"COc1cccc([C@H]2Nc3c(C(=O)N4CCOCC4)cccc3[C@@H]3C=CC[C@@H]23)c1O
",3.6997,0.7397884555959999,3.495731633462849
"COc1ccccc1-n1cc(CN2CCC[C@@H](c3ncncc3-c3ccc(C)cc3)C2)cn1
",5.025919999999998,0.404525207257,2.9416591044221563
"Cc1cc(I)ccc1[C@H]([NH3+])C(=O)[O-]
",-0.36748,0.783209258529,4.1106165765842935
"Cc1ccc(OCC(=O)N/N=C\c2ccccn2)c(C)c1
",2.2275400000000003,0.677501347255,2.0414328512014013
"Cc1ccc(C(=O)NNc2ncnc(N3CCC[C@H](C)C3)c2N)cc1
",2.36042,0.7401843239720001,2.6977638412238445
"CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCOCC1
",4.3764,0.572793143715,2.852599646048548
"Cc1cnc(C(=O)NCc2cnn(Cc3ccccc3)c2)cn1
",1.95982,0.7861569063680001,2.1138329991506417
"CC[NH2+][C@@H]1CCC[C@@H]1CC[NH+]1CCCCc2ccccc21
",1.6814,0.82926139259,5.344216511650539
"O=S(=O)(N[C@@H]1CCSc2ccc(F)cc21)c1ccccc1Br
",4.1036,0.8093987348370001,2.801511787907604
"CCOc1ccccc1Oc1coc2cc(OCC(=O)N3C[C@@H](C)O[C@H](C)C3)ccc2c1=O
",3.9986,0.515516393184,3.1660015715729712
"Cc1nn(CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)c(C)c1[N+](=O)[O-]
",1.07214,0.5843929020709999,3.6126474030569167
"Cc1ccc([C@H]2C[C@H](C)CC[NH+]2CC(=O)N(C)CC(=O)NC(C)(C)C)o1
",1.31702,0.837303848819,4.553798268665017
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(OCC2CCCCC2)cc1
",3.1088,0.8048570719499999,2.786832143104121
"O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccn(Cc3cccc(Cl)c3)n2)c1
",3.8871,0.452124625412,3.05193317755639
"Cn1cc(/C([O-])=N/S(=O)(=O)c2cc(F)ccc2F)ccc1=O
",0.1593,0.608180649933,2.951350215074632
"C[C@@H](CO)CSC[C@H](C)C(=O)NN
",-0.026,0.333558497696,3.5386727995301683
"CC[NH2+]C[C@@]1(c2ccc(C)c(C)c2)CCC[C@H]1C
",2.94454,0.833292790592,4.102122394065294
"CC1=C2C(=O)CC(C)(C)CC2=N[C@H]1C(=O)N[C@H](c1ccccc1F)c1nccn1C
",3.2936,0.828928214716,3.851328856233256
"CC[NH+]1CCN(C(=O)Cl)C(=O)C1
",-0.9078,0.451934926634,5.227639824634887
"N#Cc1c(N)sc2c1CCN(C(=O)c1ccc(Cn3cccn3)cc1)C2
",2.64528,0.772038189411,2.5048454894636603
"C[C@@H](NC(=O)NCCc1ccccn1)c1nnc2ccccn12
",1.7272,0.757204888358,2.719817355948301
"CCC[C@H](Cc1ccccc1)NC(=O)CNC(N)=O
",1.1823,0.6984524103730001,2.3780550623393757
"CC1(C)CNC(=O)c2nc(-c3nnc4n3CCC4)[nH]c2C1
",0.9265,0.827963571867,3.209995158893708
"COc1ccc(C(=O)N(C)Cc2ccc(C)o2)c(Br)c1
",3.63132,0.8327685662559999,2.118247263922905
"O=C(Nc1ccccc1N1CCCC1=O)c1cccc(CN2CCCC2=O)c1
",3.1881,0.857258886117,2.1077135275686447
"CC(C)c1nn(C)c(N2CCOCC2)c1CN1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",1.6803,0.7732177943780001,3.3706334239786453
"C[C@H](NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C)c1ccc(F)cc1
",4.8321,0.316815065853,2.8522527597661473
"[NH3+]CCCC(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-2.5778,0.551108424866,4.397553079785348
"CC(C)C(=O)c1ccccc1NC(=O)[C@@H](C)OCC(F)(F)F
",3.4312,0.80095114366,2.6899174095384755
"Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccccc3)c2=O)c1
",3.76574,0.767294603182,1.8779207919729581
"C#CCN(C(=O)/C=C/c1c(Cl)cccc1Cl)[C@@H]1CCS(=O)(=O)C1
",2.6555,0.6010739576690001,3.258678008728358
"CS(=O)(=O)c1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1
",-0.000699999999999,0.8004976176690001,3.0317584679862843
"O=C(Cn1cnc2sc3c(c2c1=O)CCC3)N1CCc2ccc([N+](=O)[O-])cc21
",2.4442,0.500048790591,2.56084062158574
"CCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
",4.1079,0.629855243013,3.153381160837464
"Cc1cc(CS[C@H](C)CCO)oc1C(=O)NN
",1.19562,0.410093208953,3.300087044064263
"Oc1ccc(Br)c(CN2CC[C@@H](Oc3cc[nH+]cc3)C2)c1
",2.6221,0.919395565192,3.780092719094277
"COc1ccc(N2CCN(Cc3cc(C#N)ccc3F)CC2)cc1
",3.02818,0.8566385402410001,1.93623280399002
"Cc1cc(CN2CCN([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)on1
",2.29182,0.8119623381119999,2.7419468516473504
"COC[C@@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2
",1.7087,0.7993677481910001,3.022495152166424
"CCCNC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1
",3.8858,0.761193521937,2.162243977425673
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NS(=O)(=O)Cc3ccccc3)CC2)s1
",1.39752,0.664310253676,2.8124223307196434
"Cc1cc(O)c(C[NH+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1ccccc1F)O2
",3.67082,0.621064079236,3.699503800490128
"CC(C)OCCSc1nnc(-c2ccco2)n1C1CCCCC1
",4.5604,0.524084347378,2.482496144960056
"C=C(Cl)COC(=O)c1nc2nccc(C)n2n1
",1.34202,0.779813254012,2.7568495605639605
"CCCCN(C(=O)N[C@@H]1CCCCC1(C)C)[C@@H]1CCS(=O)(=O)C1
",2.954,0.825822005733,3.471085686102157
"O=S(=O)(c1c(F)cccc1Br)N1C[C@H]2CC[C@@H]1C2
",2.7612,0.829404375088,3.9283189006002095
"C[NH+](CCC#N)CC(=O)Nc1ccc(Oc2ccccc2)cc1
",1.84578,0.82538504074,3.2661176690680183
"[NH3+][C@@H]1CC[C@H](Nc2ccc[nH+]c2N2CCCC2)C1
",0.6758,0.840770672684,4.844982446314932
"O=C(NCc1ccsc1)[C@H]1CSCN1C(=O)C1CCCC1
",2.456,0.924941127486,2.896669516067796
"C#CCN1CCN(C(=O)CNc2ccc(OC)cc2Cl)CC1
",1.5379,0.843433298573,2.244803506070133
"COc1ccccc1-c1noc(COC(=O)c2nc(SC)ncc2Cl)n1
",3.2675,0.349140558784,2.4315972649314372
"CC(C)[C@@H]([NH2+]Cc1ccc([S@@](C)=O)cc1)c1ccccc1Cl
",3.5381,0.839511794243,3.9181780074795562
"CN(C)C(=O)c1ccc(C(=O)NC[C@@]2(O)CCSC2)cc1
",0.9862,0.882439047453,2.9229803783541812
"Cc1cn2c(C[NH+](C)Cc3nccs3)c(C)nc2s1
",1.6840400000000002,0.800571872722,4.382708424700287
"CCO/C([O-])=C1/C(C)=NC(=O)[C@]1(NC(=O)c1cccnc1)C(F)(F)F
",0.722,0.814736975332,3.7862799098514537
"CC[C@H]1CC[NH+](Cc2cc(Cl)c(OCC(N)=O)c(OC)c2)C1
",1.0275,0.796674285439,4.201906128538823
"CC/[NH+]=C(/NC[C@H](C)C#N)NC[C@H]1CCCO1
",-1.03922,0.44501407916,4.396448896067779
"COc1ccc(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=S)cc1
",3.90319,0.5017428799229999,2.155544342451556
"O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)NC2Cc3ccccc3C2)c1=O
",3.1429,0.770770357347,2.539237325037142
"Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c(C)c1
",3.27414,0.7197062941779999,2.1510920388522283
"Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(F)cc1
",3.43032,0.5334286190199999,2.3000861236916226
"CCC[C@]1(c2cc(OC)ccc2OC)CCC[NH2+]1
",2.0564,0.8717656146070001,3.8258750579972465
"CCC[NH2+][C@@]1(CO)CC[C@@H](Oc2ccccc2CO)C1
",0.8147,0.703583859534,4.246060204760363
"C[C@@H](CO)[C@@H](C)NC(=O)Nc1ccccc1OC(C)(C)C
",3.0023,0.7733904061399999,2.9805384346593935
"CC1(C)[C@@H](NC(=O)CSc2ccc3c(c2)CCC3)[C@@H]2CCO[C@@H]21
",3.1971,0.8484475882800001,3.6649368239034588
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CN[C@@H](c2ccccc2)C(F)(F)F)C1
",1.0614,0.7324909997229999,4.144267617157405
"COc1ccc([C@H](C)[NH2+]Cc2cn(-c3ccccc3)nc2C)cc1F
",3.15302,0.738689096734,3.3329064197720566
"CCN(Cc1nc(C)no1)C(=O)c1ccc(-n2nc(C)cc2C)cc1
",2.84286,0.709097806937,2.3201079394733477
"O=C(Cn1c([S-])nnc1-c1cccs1)NC[C@@H]1COc2ccccc2O1
",1.8686,0.6779922060250001,3.343832965241319
"CS(=O)(=O)c1ccc(OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
",4.5218,0.453219821961,1.983684152290456
"Cc1ccc2cccc(N[C@@H]3CCC[C@H]([NH3+])C3)c2n1
",2.50822,0.8660268918549999,3.56221543607342
"Cc1cccc(C)c1OCCOc1cccc(CC(N)=O)c1
",2.78904,0.7948187420389999,1.9097757145068568
"CC[C@@H]([NH2+]C1CCC(O)CC1)c1ccc(OC(F)F)cc1
",2.6060000000000003,0.845674584867,3.841197538809156
"CNC(=O)[C@@H](C)CN(C)C(=O)C[C@@H]1CCS(=O)(=O)C1
",-0.3483,0.777135384071,3.406575603905588
"CC/[NH+]=C(\NCc1ccc2c(c1)OCO2)NCc1nncn1C
",-1.1203,0.503614757533,3.2820991300346836
"COc1cccc(/C=C2/Oc3c(ccc4c3CN(c3ccc5c(c3)OCCO5)CO4)C2=O)c1OC
",4.4477,0.492681568978,2.8492579541920424
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH+]2CCc3c(N)cccc3C2)C1
",0.5656,0.8001051722589999,4.793683139063585
"CC(C)CN1CCO[C@@H](CNC(=O)C(=O)Nc2ccccc2N(C)C)C1
",1.1641,0.752607683462,2.8120017911522504
"CC(=O)OCc1c(OC(C)=O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(C)cc3)c12
",4.14394,0.267294641545,2.650082448298246
"CC(C)(C)OC(=O)Nc1ccc(-c2cc(O)cc(C(F)(F)F)c2)cc1
",5.425,0.733835503743,2.092667768897652
"CCc1c(-c2ccccc2)n(CCCO)c2nc3c(c(=O)n(C)c(=O)n3C)n12
",1.2982,0.570964844807,2.7058377221774546
"CCOc1cccc([C@@H](C)C[C@H](C)[NH3+])c1
",2.2093,0.793278907031,3.333102886126825
"O=C(NCCc1nc(NC2CC2)ncc1C(=O)N1CCCC1)[C@@H]1CCCO1
",1.1246,0.753243030297,2.9884846540591568
"O=C(/C=C/c1ccsc1)NCc1coc(-c2cccs2)n1
",3.7942,0.7065429837639999,2.6062731489681497
"CC[NH+]1CCC[C@H]1CN(C)c1[nH]c2ccc(N)cc2[nH+]1
",0.0676,0.7103967439769999,5.641363848485058
"CC(=O)Nc1cccc([C@@H](C)OC(=O)CCc2cnn(C)c2)c1
",2.6155,0.8291921643610001,2.6713849112008847
"COc1cccc2n[nH]/c(=N\C(=O)Nc3ccccc3C(F)(F)F)n12
",2.8226,0.739625904971,3.06895343397884
"C[C@H]([NH2+][C@@H](CO)c1cnn(C)c1)[C@@H]1CN(Cc2ccccc2)CCO1
",0.3064,0.775358274083,4.091170839553822
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CN(C(=O)c1cnn3c(-c4ccccc4)ccnc13)CC2
",4.0103,0.571961639676,3.937348677125891
"COC(=O)c1[nH]c(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F
",2.4971400000000004,0.833376234183,2.5549791172361296
"C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc2c(c1)OCO2
",2.7886,0.720996496433,3.099819096267449
"CC(C)(C[C@@H](O)C(F)(F)F)C(=O)[O-]
",0.0758,0.7186042181910001,3.970463416461683
"CC(C)N(C[C@@H]1C[C@H]1C)C(=O)NCCCC(=O)N1CCc2ccccc21
",3.4319,0.7444983040440001,3.1225069959985783
"CN1C(=O)N(CN2CCN(c3cccc(Cl)c3)CC2)C(=O)C12CCCCC2
",3.0164,0.736205339636,2.915091969820317
"Cc1c(C)c(O)c(C(=O)Cl)c(C)c1O
",2.40206,0.557786057576,2.6402990472305987
"C[C@@H]1CCCC[C@H]1OCC(=O)N[C@@H](C#N)C(C)(C)C
",2.63618,0.847669116578,3.683271374955994
"CC[C@@H](CNC(=O)[C@H](NC(C)=O)C(C)C)[NH+]1CCc2ccccc2C1
",0.6831,0.6920130718449999,4.268252026844792
"N#Cc1ccccc1Oc1ccc(N)cc1F
",3.07188,0.7937313283130001,1.9532079279944041
"COc1ccccc1[C@H](N)c1nc(C(=O)[O-])c[nH]1
",-0.1701,0.8040676279819999,3.5311634199881965
"C[NH+](CC(=O)N1CCC1)Cc1cccc2ccccc12
",1.0868,0.894419100527,3.339574331897841
"Cn1cc(C(=O)[O-])c(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)n1
",2.4975,0.566971692763,2.5962085183724977
"COc1cccc(-c2cc(C(F)F)c3c(C4CC4)nn(C)c3n2)c1
",4.4589,0.678690503129,2.504486535333301
"CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)N[C@H]1CCCN(C(=O)c2ccc(F)c(F)c2)C1
",2.592,0.7088038048090001,2.9098952926386112
"CNc1cc(N2CCC[C@H]2COC)c(Cl)cc1[N+](=O)[O-]
",2.9051,0.66304048085,2.9807506145625453
"CSc1nc2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)c(C)n2n1
",3.20894,0.500945360049,2.5290623853484924
"CC(C)Cn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
",2.5354,0.7134660714899999,2.4181559873078644
"COc1c(Br)cccc1CNC(=O)[C@H](C)CS(C)(=O)=O
",1.7546,0.8412164737219999,2.745724526688156
"O[C@@H](Cn1c[nH+]c(-c2ccccc2)c1CCc1ccccc1)c1cccnc1
",3.883,0.519218966927,3.3760685395857286
"Cc1nn(CCCl)c(C)c1C(=O)N[C@@H](CO)CC(C)(C)C
",2.2656400000000003,0.7929900257220001,3.163020817225654
"COCCCN(C(=O)[C@H]1CC=CCC1)[C@@H]1CCS(=O)(=O)C1
",1.3949,0.554599779607,3.424031329053136
"COc1cc(NS(=O)(=O)N(C)C(C)C)ccc1NC(C)=O
",1.6505,0.842314737529,2.1830039001524497
"O=C(CCCn1cncn1)NCC1([NH+]2CCCCC2)CCCCC1
",0.9462,0.791599178235,3.7846832915306465
"CC(C)[C@@H](C)C(=O)NNc1cc(C#N)cc(Cl)n1
",2.34188,0.648396329948,3.211830035372812
"Cc1nn2cccnc2c1C(=O)NC[C@H]1CCC[C@@H]1O
",0.92852,0.885240461558,3.2378828768251404
"Cc1cc(C)c(C(=O)COc2cccc([N+](=O)[O-])c2C)cc1C
",4.09018,0.455730090622,2.1060578871177547
"CCN(C(C)=O)c1nc(CN2C[C@@H](C)O[C@H](c3ccccc3)C2)cs1
",3.4779,0.8019327778759999,3.1875857578794915
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCCCl)cc1
",3.9435,0.478715738363,2.024253159253565
"CO[C@@H](C(=O)Oc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1
",3.825,0.522694714617,2.4634537911522507
"c1ccc(CC[NH2+][C@@H]2CCc3ncnn3C2)nc1
",-0.206,0.8363224929899999,4.185905676398453
"CC[C@H](C[NH3+])C(=O)N[C@@H](C)c1c(C)noc1C
",0.73674,0.809377953228,3.981237549913934
"CSCc1cccc(C(=O)NCc2c[nH]nc2C)c1
",2.51112,0.880052014524,2.5978463794219517
"COc1ccc(C)cc1NC(=O)CNC(=O)c1cnn(-c2ccccc2C(F)(F)F)c1C
",3.88504,0.582300517377,2.262359644493838
"COc1ccc2c(ccn2CC(=O)N2CCC[C@@H](CNC(C)=O)C2)c1
",2.0246,0.907771277555,2.653247481527204
"Cc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(c3ncccn3)C2)[NH+](C)C)cc1
",1.00342,0.8099638521699999,3.681924822019292
"CC[NH+]1CC[C@@H]([NH2+]CCCC(=O)N2Cc3ccccc3C2)[C@H](C)C1
",0.1856,0.736074267217,4.9872436281029815
"COCC(=O)Nc1c(C)nn(C)c1C(=O)OC
",0.10002,0.776126650227,2.2857065818405555
"CCOc1ccc(F)c(C(=O)NC[C@H]2CCCS2(=O)=O)c1F
",1.6705,0.896893220291,3.2691925819522702
"O=Cc1cccc(C=O)c1Br
",2.0741,0.7074066696860001,2.585444951681845
"C[NH+](Cc1ccccc1[N+](=O)[O-])[C@H](C(N)=O)c1ccccc1
",0.8361,0.62116339281,3.7062183605690895
"COCCN(Cc1cccnc1)C(=O)N[C@H](C)c1ccc(C)c(F)c1
",3.44832,0.8184738629289999,2.62104419720589
"CC[NH+](CC)C[C@@H]1CCN(Cc2ccc(OC)cc2O)C1
",1.1474,0.801779403265,3.668383457974735
"Cc1ccc(-c2n[nH]cc2C[NH+]2CCC(Nc3ccccc3F)CC2)o1
",2.77662,0.655748130204,3.7599448740790455
"COc1ccc(CC[C@H](C)NC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
",3.8898,0.659091550804,2.566593511922287
"CC(C)[C@@H](C)[NH2+][C@H](C)C(=O)N(CCC#N)c1ccccc1
",1.92968,0.83796157044,3.838571835469111
"CNC(=O)NC(=O)CN(CC1CCC1)CC(F)(F)F
",1.1064,0.803593929692,2.5348283281399016
"Nc1nc(N2CCC[C@H]2[C@@H]2CCC[NH2+]2)ccc1[N+](=O)[O-]
",0.2666,0.624514438878,4.387866682493156
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C(c1ccccc1)c1ccccc1
",3.7136,0.555198502538,2.2073934929497963
"CN(C)C(=O)c1ccc(CNC(=O)[C@H]2CCC[NH+]2Cc2ccccc2)cc1
",1.2521,0.818105484258,3.7194281187225897
"C[C@H](NC(=O)NCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)s1
",2.5666,0.619774559717,2.9758912452561788
"Cc1ccc(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)c(C)n1
",1.83514,0.802486713526,2.3536936535881807
"Nc1c(F)cncc1[N+](=O)[O-]
",0.7111,0.488655267386,2.735567975554524
"O=C(/C=C/c1ccncc1)c1cccc([N+](=O)[O-])c1
",2.8859,0.360805981905,2.0503335589091325
"CC(C)(C(=O)NCCC(=O)N1CCCCC1)c1cccc(Cl)c1
",3.1364,0.885595199012,2.1301361672046024
"COc1ccc(Cl)cc1[C@H](C)NC[C@](C)(O)c1cnn(C)c1
",2.6404,0.854797030651,3.2678650944909045
"Cc1ccc(C#N)cc1NC(=O)c1cccc(CN2CC[NH+](C)CC2)c1
",1.4493,0.8871639692309999,2.9754928990270724
"C[C@@H]1CCCN(S(=O)(=O)NCC(=O)N(C)CCc2ccccn2)C1
",0.6488,0.79341109978,2.8955558519472646
"Cc1cnc2c(c1)nc([C@@H](C)Cl)n2C[C@@H]1CCS(=O)(=O)C1
",2.47422,0.811680798609,3.5358181428822064
"Cc1nn(CSc2nnc(C(F)(F)F)n2N)c(C)c1[N+](=O)[O-]
",1.48204,0.392217464935,2.9376862219082422
"C[C@](O)(CNC(=O)NCc1cccc(OCC#N)c1)c1ccsc1
",2.35738,0.7184860485410001,3.0484876848641296
"Cc1cc(-c2snnc2[C@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)on1
",3.44516,0.631993167479,3.471088500197407
"O=S(=O)(NCCc1nncn1C1CC1)c1c(F)cccc1F
",1.4122,0.878784830871,2.54609233574918
"Cc1c[nH+]c(N2CCC[C@H](Cn3cc(CN4CCSCC4)nn3)C2)nc1N
",0.8432200000000001,0.8231392948209999,4.068408390108889
"COc1cc(/C=C(\C#N)C(=O)Nc2nccs2)ccc1OCc1ccccc1
",4.2763800000000005,0.460451735748,2.207769937825056
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSCc1ccc(Cl)cc1
",3.77062,0.728946872465,1.9996297061483848
"O=C(/C=C/c1cccc2ccccc12)N1CCc2ccccc21
",4.4423,0.612902872305,2.0000504064579983
"O=C(Nc1cnc2ccccc2n1)c1ccc(F)c(COCC2CC2)c1
",3.9478,0.70545885029,2.214528566386736
"Cc1ccc(C[NH2+][C@H]2CCCS[C@@H]2C)cn1
",1.7375200000000002,0.874108416465,4.513150814659168
"O=C(C[C@@H](c1ccccc1)N1CCOCC1)N1CCc2[nH]c3ccccc3c2C1
",3.5162,0.7257984046520001,2.7915014450344997
"O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21
",4.306,0.262225856985,3.0158240977298485
"CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)cc2C1
",2.7133,0.721716250759,3.7053776421382767
"CN(Cc1ccc(F)cc1F)C(=O)CNC(=O)c1cc2ccccc2[nH]1
",2.8345,0.7323433633040001,2.1847144209705096
"Cc1ccc(NC(=O)C2CCN(c3ncnc4onc(C)c34)CC2)c(C)c1
",3.39816,0.7505398585609999,2.3318666211786803
"CCc1cnc(CCNC(=O)NNC(=O)[C@H]2CCCO2)s1
",0.7574,0.711613946729,3.103712075966913
"NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N
",1.3133,0.5524579552409999,2.2165497308131297
"Cc1cccc(C)c1NC1=CC(=O)N(CCO)C1=O
",0.96034,0.802618902431,2.5315385884949317
"COc1ccc([C@H](C)[NH2+][C@H]2CC(=O)N(C(C)(C)C)C2)cc1NC(C)=O
",1.6774,0.8569179675509999,3.9755157978206297
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)C1
",3.8039,0.595869138872,3.0402291960236667
"COc1ccc(F)cc1C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",2.906,0.768802017614,2.4864929853191864
"Cc1nn(C)cc1CCC(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",1.50802,0.873650371944,3.256707005407412
"Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1
",1.60954,0.905833993273,3.056157005407412
"CSc1ccc(CN(C)C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)cc1
",2.1481,0.8211655414769999,5.160292194356708
"COC(=O)[C@@H]1CN(C(=O)c2cnns2)C[C@H]1C
",0.4192,0.731355773003,3.5458888101430666
"COCC1CCN(C(=O)C2CCC2)CC1
",1.6715,0.7162446032940001,1.9574715803423783
"Cc1ccc(C(=O)Nc2cn[nH]c2)c(C)c1
",2.27884,0.808537546242,2.035643859963717
"CNC(=O)c1cnc(/C=C/c2cc(C)ccc2F)[nH]c1=O
",1.74742,0.909526155902,2.5358505169838943
"CN([C@H]1CCC[NH+](Cc2ccccc2)C1)S(=O)(=O)c1cccs1
",1.6161,0.8970636207580001,4.058609062725534
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1nc(-c2ccncc2)no1)C(C)C
",2.75452,0.595935256087,3.1923480983142434
"COc1cc(F)cc(C[NH2+]Cc2c(C)nn(Cc3ccccc3)c2Cl)c1
",3.30452,0.6771333737180001,2.947957763891935
"C=C(C)C[NH+]1CCCN(C(=O)C(C)(C)C)CC1
",0.7258,0.718069285123,4.514775806606068
"CSc1ccc(N[C@@H]2C[C@H](C)N(c3ccccc3)C2)[nH+]n1
",2.6969,0.8779315420270001,4.193238497711096
"CCNC(=O)N1C[C@H](C(=O)NCc2ccccc2F)CC[C@@H]1c1ccc(F)c(C)c1
",4.07222,0.744797941314,3.0450128030093713
"COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)c1
",2.0564,0.7681724309460001,2.1951412951475984
"CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(Cc2ccccc2)CC1
",0.2463,0.769537810146,3.4895186533249913
"CC(C)CO[C@H]1CC[NH+](Cc2c[nH]nc2-c2ccccc2)C1
",1.9065,0.8607370804960001,4.478074902183213
"Cc1ccc(/C=C/C(=O)N2CC[C@H](C(N)=O)c3ccccc32)o1
",2.60702,0.882770016163,2.9919247373843163
"Cc1ccc(C2=NN(C(=O)CSc3nncs3)[C@@H](c3ccco3)C2)cc1
",3.90952,0.603165658252,3.038836811395165
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H](C)NC(=O)C1CCC1
",2.5484,0.912268599152,3.10705390993564
"CC[NH2+][C@H](C)c1ccccc1Oc1cccc(F)c1
",3.2623,0.8625304914390001,3.20375457854644
"CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
",3.1386,0.580126320077,2.8347448903385235
"C[C@@H](c1ccccc1)[NH+](C)CCOc1ccc(C#N)cc1
",2.21298,0.8836915250090001,3.5664338192747804
"Cc1cccc(-n2nnnc2SCc2cc(=O)oc3cc4c(cc23)CCC4)c1
",3.85812,0.376738302424,2.4842077322799248
"CCCOc1c(Cl)cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc1OC
",1.5269,0.8156882974240001,3.867960903612018
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
",3.6309,0.8592390450390001,3.5811094651084083
"CCN1C[C@H](NC(=O)CNS(=O)(=O)c2ccc(F)cc2C)CC1=O
",0.14942,0.777162839059,2.8123936263886677
"CCC[C@@H](C)C(=O)NCc1ccccc1C
",3.04742,0.800686451063,2.2055333644495083
"CCCc1cc([C@H]2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)no1
",3.1701,0.723324906024,2.857104320130123
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccnc1N1CCCC1
",3.0376,0.756182075747,2.1232623616506565
"COC(=O)C1(C(=O)OC)Oc2ccccc2C1=O
",0.3465,0.568733505229,2.7450725688490563
"Cc1cc(O)c(C(=O)c2ccccc2)cc1Cl
",3.58502,0.8023024324920001,1.73796707283892
"C[C@H]1CC[C@@H](OC[C@@H]2COc3ccccc32)C[NH2+]1
",1.2935,0.8846346789759999,4.494088331255886
"CC(C)[C@H]([NH3+])Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",2.7106,0.675911008858,3.54250391849418
"Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4ccc(=O)n(C)n4)CC3)cccc2c1
",0.78362,0.621858302448,2.451687219551376
"FC1(F)O[C@H]2C=CC=C[C@@H]2OC1(F)F
",2.082,0.572105747205,4.599659812874828
"O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1F
",4.5098,0.836158546636,3.3706312752783867
"Cc1ccc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1C
",3.2439400000000003,0.260833850139,2.316559377416592
"CC[NH+]1CC[C@H](N(C)CC(=O)OC(C)(C)C)[C@H](C)C1
",0.5731,0.7738777895379999,4.8034680084401575
"O=C(CO)N1CCN(Cc2cccc(F)c2)CC1
",0.4622,0.867410666189,1.816297778933091
"Cc1cccc(C(=O)Nc2c[nH]nc2-c2ccccn2)c1O
",2.73802,0.6888372631949999,2.526993686857086
"CC1CCC([C@H](C[NH3+])[NH+]2CCC(C)(C)C2)CC1
",0.738,0.741659921843,5.2603784991774365
"CNC(=O)C[NH+](C)[C@H](C)c1cc(C)c(C(=O)OC)o1
",-0.30368,0.744926392951,4.447684526982512
"CN(Cc1ccco1)C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12
",4.1278,0.470746107262,2.454387031842149
"O=C(Cn1ncc(=O)c2ccccc21)NC[C@@H]1CCCN(c2ncccn2)C1
",1.2193,0.726239981253,2.857489227214293
"O=C(C1=C([O-])C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1)c1ccccc1
",2.2624,0.6496786614810001,3.1706128489411967
"C/C(=N/NC(=O)c1cccn1C)c1ccc(Oc2ccccc2)cc1
",3.9714,0.547570087973,2.0871281592535667
"COc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1
",3.0337,0.715195224252,2.706351064208297
"O=C(C/C=C/c1ccc(F)cc1)N1CCc2c1cccc2[N+](=O)[O-]
",3.7265,0.617049108611,2.475292758741149
"CCc1nsc(N2CCN(Cc3cccc(-n4cccn4)c3)CC2)n1
",2.6084,0.702849999267,2.4415013401267474
"O=C(Cc1ccccc1O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",2.7746,0.806425618122,2.098138269530329
"C[NH2+][C@@H](Cc1nc(C)c(C)s1)[C@H]1CN(C)CCO1
",0.19484,0.870762688227,4.468948547911449
"Cc1ncsc1[C@H](C)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",2.78382,0.8933386865620001,4.6307066386247175
"C[C@H]1OCC[C@H]1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
",0.9582,0.7808668188600001,3.0640234376152358
"NC(=O)NCCCCC(=O)N1CCc2ccc(Cl)cc2C1
",2.0633,0.8205828963940001,2.1291095917489877
"COc1cccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c1
",4.7544,0.556552359684,2.0662230865833013
"COc1ccc(OCC2CCN(C(=O)C(C)(C)n3cncn3)CC2)cc1
",2.3394,0.7935911772830001,2.475285622519793
"CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1
",3.9265,0.547044861159,3.9001693835514684
"CCNC(=O)c1cccc(CNC(=O)c2cc(Cl)cc3cccnc23)c1
",3.5679,0.7062313637279999,2.0320496557838283
"O=S(=O)(Cc1ccccc1F)NCc1cn(-c2ccccc2)nn1
",2.026,0.7443901570489999,2.2185077203779784
"CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCS(=O)(=O)C2)C1
",-2.2131,0.618925331523,4.012209836494456
"CCNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1
",3.67692,0.896339901166,3.0016552200271978
"[NH3+][C@@H](Cc1cccnc1)[C@H]1CCOC2(CCCCC2)C1
",2.3641,0.921123423547,4.311922350681437
"Cc1cc([O-])nc(SCC(=O)N[C@H]2N=C3CCCC[C@@H]3S2)n1
",1.48092,0.667476526414,4.392787951633761
"CC(=O)N1CCCc2cc(NC(=O)c3ccc(-n4ccnn4)cc3)ccc21
",2.8187,0.7726840248569999,2.293233062429737
"Cc1ccn(CCNS(=O)(=O)c2ccc3c(c2)C[C@H](NC(=O)C2CCCC2)C3)n1
",1.94362,0.725541670641,2.984592830253374
"C[C@H]1CN(CCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C[C@H](C)O1
",1.9028,0.686575190351,3.2210996161961845
"CC1(C)C[NH+]=C(N2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)S1
",0.5921,0.856766770256,3.2169845663867376
"COc1ccc2nc(C[NH+]3[C@H]4CC[C@@H]3c3cnc(N5CCOCC5)nc3C4)ccc2c1
",1.7147,0.701567879842,5.054197301808808
"Cc1noc(C)c1CN[C@@H]1CC(=O)NC1=O
",-0.20386,0.715738951506,3.039833364449509
"CCCCOCCn1c(N)[nH+]c2ccc(C)cc21
",2.16272,0.799095528454,3.3573258332317337
"CC[NH2+][C@@H](C[C@@H]1CCCO1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.1108,0.8099603863629999,4.717542394801749
"CCN(C(=O)Nc1cccc(-c2ncc(C)o2)c1)[C@H]1CCS(=O)(=O)C1
",2.69092,0.89758664235,3.0212415598432543
"Cc1ccc(CNC(=O)c2cccc(C#N)c2)cc1
",2.7967,0.904574517378,1.6042156101911864
"Cc1nc2c(cc1C(=O)Nc1ncn[n-]1)CNN2C(C)C
",0.62252,0.869082735224,4.1562592658037465
"CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccsc1C(=O)OC
",2.7933,0.6825143117229999,2.5071836305428405
"Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc[nH]1
",4.57802,0.394106702719,2.230178484833603
"Cn1ncc2c1CCc1sc(NC(=O)C3CC3)nc1-2
",1.9907,0.915496085593,2.6192181742937475
"C[NH+](C)[C@H](CNC(=O)NCc1ccsc1)Cc1ccccc1
",1.3031,0.715989430016,3.434068186347874
"CCC[NH2+][C@@H]([C@@H]1COCCO1)[C@H]1CCCc2cccnc21
",1.2589,0.8986777855670001,4.539058198995453
"Nc1nonc1-c1ccc2c(c1)OCCCO2
",1.4801,0.810599750676,2.4362022741482487
"CC1=C([C@H](NC(=O)[C@@H]2C=C(c3ccccc3)NN2C)C(=O)[O-])[C@@H](C)N=N1
",0.2091,0.80503135718,4.607352938994685
"C[C@H](C(=O)NC[C@@H](C)Oc1ccccc1F)c1cccc(F)c1
",3.652,0.8590127724009999,2.7745136737395204
"CCC1CCC([NH2+]Cc2ccc3c(c2)OCO3)CC1
",2.4475,0.903947505224,3.2888813611069354
"Cc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(c4ccccc4)CC3)C2=O)c1
",4.63902,0.5889925489419999,2.378545861502639
"O=C(OC[C@@H]1CCCCO1)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",1.5424,0.777603178847,3.033224311655708
"CCC1(CNC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)CC1
",1.9573,0.7098327682819999,4.360178076457764
"C[C@@H](NC(=O)Nc1cncc2ccccc12)[C@@H]1CCOC1
",2.7813,0.905746555784,3.087316681822068
"Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(F)c2)C(=O)[O-])cc1
",0.77362,0.858254212762,2.676313173563523
"Cc1ccc([C@](O)(CC(=O)N2CCC[C@@H]2C2CCC2)C(F)(F)F)o1
",3.51912,0.887490286622,3.484831701057481
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.4865,0.780395653657,4.102507262563176
"O=c1c(=O)n(-c2ccc(Br)cc2)ccn1Cc1ccccc1Cl
",3.4634,0.628019515839,2.1323480569975017
"O=C(C[C@H]1CCC[NH+]1Cc1ccccc1N1CCOCC1)c1ccccc1
",2.3435,0.7990486221199999,3.811591737603708
"COc1ccc(F)c(NC(=O)c2oc(C)cc2C)c1
",3.29644,0.907981400066,2.078513736423925
"CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2ccc(N(C)CCO)cc2)C1
",2.6861,0.7309518999950001,3.1426229449984038
"O=C(Nc1nnc(C(F)(F)F)s1)c1ncccc1C(F)(F)F
",3.2230000000000003,0.838021264332,2.5834156648790643
"Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1
",4.07024,0.354359440744,2.0900091975733552
"Cc1nc(-c2cccc(NC(=O)NCc3nnc(C)n3C)c2)oc1C
",2.71706,0.757192340626,2.3823523350777407
"CC1(C)[C@@H](CNC(=O)CC[C@@H]2Cc3ccccc3NC2=O)[C@H]1c1ccccc1
",4.1336,0.7657905787989999,3.499010994193688
"C[C@H](Cc1cccs1)N(C)C(=O)NCC1CC1
",2.7305,0.854058754867,2.8358613057877378
"COC(=O)CN(C(=O)c1ccc(Cl)cc1)n1c(C)ccc1C
",2.70974,0.810132671263,2.5566925879559883
"O[C@@H](CN[C@@H]1CCOc2ccc(Br)cc21)c1ccncc1
",2.9909,0.882120642138,3.0899542606366963
"C=CCOc1c(CN2C[C@H](C)O[C@H](CC)C2)c(C)nn1C
",2.29262,0.7558587478450001,3.654513103094408
"CC(C)n1cc(NC(=O)[C@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccccc2)cn1
",3.876,0.84705391598,3.291310032655227
"Cc1nn(CC(=O)N(C)CCOCC2CC2)c(=O)c2ccccc12
",1.58992,0.730205938564,2.2878996237374345
"CCCNC(=S)N(C)CCc1ccccn1
",1.8404,0.796339842906,2.2196069368867932
"COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)c1
",2.595,0.654249756236,2.4253641726064115
"CC(C)C[C@]1(C)NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
",3.85,0.826191694367,2.7105530100328465
"COCc1nc2ccccc2n1CCOc1cc(C)ccc1C(C)C
",4.69352,0.598918938714,2.1189706294594157
"O=C(CSc1ccccc1Cl)Nc1ccc(Cl)cc1NC(=O)c1ccco1
",5.5695,0.497602367556,2.0811595282715882
"O=C(NCc1ccnc(OCC2CC2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F
",3.8553,0.815404417756,3.2407463800741967
"COc1cc(C)c(C(=O)NC[C@@H](C)[NH+]2CCc3ccccc3C2)cc1OC
",1.7717200000000002,0.8220328671160001,3.786167739628
"CCN(CCc1ccccc1)C(=O)CBr
",2.4725,0.752038432356,1.9324627891335882
"CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O
",3.76802,0.487381743744,2.276591696050758
"COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])cc1OC
",3.16042,0.356801182036,2.515066652290457
"Cc1nsc(N2CCCN(C(=O)C[C@H](O)c3cccc(F)c3)CC2)n1
",2.1480200000000003,0.903386727838,2.9417486732931835
"C[C@@H](Sc1ccc(Br)cc1N)C(=O)N(C)C
",2.6001,0.687576960888,2.7649482495643927
"COC1CCN(CC[NH2+]Cc2cc(Cl)c3c(c2)OCCO3)CC1
",1.2854,0.801086860447,3.2969847787143616
"Cc1noc([C@H](NC(=O)Nc2ccc(Oc3cccnc3)nc2)C(C)C)n1
",3.4791199999999995,0.6691347075,2.9791816801100293
"COc1ccc(NCc2ccccc2Br)cc1OC
",4.0784,0.866363302936,1.6878566358322082
"Cc1nccn1-c1ccc(NC(=O)Cn2ncc(N3CCCC3)cc2=O)cc1
",1.97632,0.7377117985780001,2.388393869448988
"C=CCC[C@@H](C)[NH+](C)Cc1cnn(-c2ccccc2)c1
",2.2417,0.7677946668950001,4.007184901116639
"N#Cc1cccc(NNC(=O)NCCC(=O)NC2CCCC2)c1
",1.6332799999999998,0.603727079954,2.2467390736731345
"CC[C@H](C)c1noc([C@H]2C=C[C@@H]([NH3+])C2)n1
",1.2371,0.768821541851,4.8196733265767
"C1=C(C[NH+]2CCCC[C@@H]2CCn2cccn2)[C@H](c2cc3ccccc3o2)N=N1
",3.5478,0.6981938539929999,4.938576323864019
"NS(=O)(=O)c1ccccc1NC(=O)CCl
",0.5113,0.7794343478319999,1.944701964957764
"CC[NH2+][C@H]1CCN(c2ccc(Br)c(F)c2)[C@H](C)[C@@H]1C
",2.7748,0.898159944766,4.455989404889861
"C[C@@H]([NH2+]Cc1ccc([O-])c[nH+]1)c1ccccc1Cl
",1.0523,0.892934000809,5.036300397363761
"O=C(Nc1ccc(OCCc2ccccc2)cc1)C1CC[NH2+]CC1
",2.22,0.8578076808920001,2.633886541801502
"CCC[C@@H]([NH3+])CCCc1cccc(O)c1
",2.1255,0.741655841136,3.2679295963166815
"COc1cccc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)c1OC
",4.319,0.82206539832,3.6946553136758062
"COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccs1
",3.4838,0.6800845913249999,2.903310260156225
"Cc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccc(Cl)cc4)nc3s2)cc1
",3.70982,0.540476649411,2.177932160047277
"C[C@H]1C[C@H]1C(=O)NC1CCN(S(=O)(=O)C2CC2)CC1
",0.7152,0.841995488251,3.1051000925933714
"CC[C@](C)([C@@H](O)Cc1ccc(F)cc1Cl)N1CCOCC1
",2.8834,0.8994709581720001,3.4128881694074047
"CC[NH2+]C[C@@H](c1cccs1)[C@H](C)CC
",2.4611,0.745386774906,4.348641376250724
"O=C([C@H]1COc2ccccc2O1)N1CCC(Cn2ccc3cccnc32)CC1
",3.1149,0.694683599391,2.955422385739574
"CCN1CCN(C(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)CC1
",2.31524,0.855901785212,2.299100542221934
"Cc1cc(C)cc(CNc2ccc(-n3ncn(C)c3=O)cc2)c1
",2.7999400000000003,0.801055673326,2.3289165777075613
"CCC(CC)(NC(=O)NC[C@H](C)[NH+]1CCCCC1)C(=O)[O-]
",-0.9484,0.594564744638,4.843202561796872
"COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
",1.844,0.908625756158,2.7537945354551496
"Cc1cc2[nH]ccc2cc1Cl
",3.1297200000000003,0.60936766791,2.155636068307155
"Cc1cccc([C@H](C)[S@@](=O)Cc2cc(=O)n3ccccc3n2)c1
",3.01282,0.73251461751,3.3671221019939583
"Cc1ccc(C[C@@H]([NH3+])C2CCC(C(C)(C)C)CC2)nc1
",3.39552,0.884329602514,3.4608798453317746
"CC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1
",1.9713,0.7490856433349999,2.4418848401891133
"COC1CC[NH+]([C@@H](C)C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CC1
",-0.0435,0.635102961208,5.2159934834599415
"Cc1ccc(-c2noc(C[NH+](C)[C@H](C)CS(C)(=O)=O)n2)cc1F
",0.63192,0.848500645834,4.019353321692373
"COC(=O)[C@H](NC(=O)Cn1ccc2ccccc21)c1ccc(F)cc1F
",2.95,0.707002645245,2.7026988406780674
"Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N[C@H]1CCCOC1)CC1(CC[NH+](C)CC1)O2
",0.56062,0.770075245445,4.72131096765853
"C[C@H]1CC(C(=O)NNc2ncnc3[nH]cnc23)C[C@H](C)O1
",0.9996,0.7386410752420001,3.74348228081324
"CCc1noc(CC)c1CC(=O)N1CC[C@@H]([N+]2=CCCC2)C1
",1.8199,0.785101696207,4.117604450084137
"O=c1[nH]cnc2c1sc1ncccc12
",1.5328,0.608084072574,2.6664284280936386
"CC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)CC1
",2.248,0.897359663638,2.423943942794292
"C[C@@H](Nc1oc(COc2ccccc2)nc1C#N)c1ccccc1
",4.29838,0.703024161842,2.662274995788497
"OC1=Nc2n[nH]cc2[C@@H](c2ccc(OCCc3ccccc3)cc2)C1
",4.1548,0.708037962454,3.207946198987893
"CC(C)C[NH+]1CCN(C(=O)Nc2cccc(OCCn3cccn3)c2)CC1
",1.3505,0.7796465164830001,3.324215902666424
"C[NH2+][C@@H](Cc1cc(F)ccc1Br)c1ccc(F)cn1
",2.5993,0.916054982126,3.662792653050552
"CCCn1nc(C(=O)Nc2cc(Cl)ccc2O)ccc1=O
",2.2646,0.8504161093179999,2.073451047487872
"COc1cccc([C@@H]2CN(Cc3[nH+]ccn3C)C[C@H]2C(=O)[O-])c1
",-0.1867,0.791816303283,4.3873024570235435
"CC(C)Cn1cnnc1[C@@H]1CCCN1C(=O)c1cccc(SCC#N)c1
",3.52708,0.711423344956,3.1861101071605664
"CN(Cc1nccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.5959,0.618298577428,2.536232438748081
"Cc1csc2c(N3CCC[C@@H](c4[nH]cc[nH+]4)C3)ncnc12
",2.52592,0.7896915487549999,4.205525351401157
"CC(C)CN(CC(C)C)C(=O)CSc1ncccc1N
",2.8965,0.779369775371,2.3919542569299
"CCOC(=O)[C@H]1CCCN(C(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)n2)C1
",1.9762,0.695013772826,3.0597474796200714
"Cc1ccc(-n2ccnc2)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1
",2.3719200000000003,0.71581941818,2.2794614647966007
"CCCN1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
",0.3786,0.8019630812809999,2.145439772973834
"Cc1cc(C)c(S(=O)(=O)n2cc3c(=O)n(C)c(=O)n(C)c3n2)cc1C
",0.59596,0.6774852812019999,2.721228858554264
"Cc1nc(-c2cccc(NC(=O)NC[C@@H](C)[NH+]3CCC[C@H](C)C3)c2)oc1C
",2.78324,0.752266446259,4.2435616583326095
"COc1cc(C(=O)[O-])cc2c1OC1(C=C2)C=Cc2cc(C(=O)[O-])cc(OC)c2O1
",0.6385,0.7550694380609999,4.237007308679901
"C[C@]12C[C@H](NC(=S)N1c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1O2
",4.2918,0.426027757208,4.1061366888069175
"C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1
",2.2962,0.6934623583380001,3.1881187357984238
"C[C@@H]([NH3+])C1CCN(c2nc[nH+]c3c2CCCCC3)CC1
",1.0114,0.83119777891,4.471265550660928
"CC1(C)CC2=C3C([S-])=NC(=S)N=C3S[C@@H]2CO1
",2.2397,0.505448267689,5.133203367980864
"C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)N1CCc2ccccc21
",2.4746,0.589142711412,2.6514539211460253
"COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)c1
",4.512,0.454100461074,2.949908539394402
"Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
",3.30582,0.631868559082,2.3479928192845256
"Cn1nccc1C(=O)N1CCC(c2nnc(C[NH+](C)C)n2C2CC2)CC1
",0.0108,0.840615614113,3.3864771185469067
"CN(Cc1nnc(C2CC2)n1C)C(=O)CCc1cccc(Cl)c1
",2.9371,0.809512756626,2.3041498691276794
"CCn1nc(C)c(CN(C)CN2C(=O)c3ccccc3C2=O)c1C
",2.20534,0.79281418484,2.315793643150858
"C[C@@H]([NH3+])[C@@H](SC1COC1)c1ccccc1F
",1.6292,0.878433616868,3.975270562302829
"COc1ccc(C)cc1C[NH+]1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
",2.3778200000000003,0.8133558664820001,5.067750968800741
"Cc1cccnc1C[C@@H](Br)c1cccc(OC(F)F)c1
",4.67012,0.70429883252,2.791328756420686
"CN(C)C(=O)Cc1ccccc1NC(=O)NNc1ccccc1Cl
",3.1193,0.7186862114229999,2.117701460706437
"Cc1cccn2c(CN3CCOC[C@@H]3C[C@H](O)c3ccco3)cnc12
",2.56022,0.771042126617,3.635950212679948
"CSc1nccnc1CN(C)C[C@@H]1CCC[NH2+]C1
",0.6037,0.8087450362880001,4.340349266142043
"C[C@H](C(=O)NC[C@@H](O)c1ccc(Cl)cc1)S(C)(=O)=O
",0.9227,0.8598644341859999,2.8440063731363576
"O=C1c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1O
",3.6611,0.7693909713279999,2.849575734537389
"COC(=O)c1ccc(C[NH2+][C@@H]2CCCC[C@H]2C(F)(F)F)[nH]1
",1.9858,0.840236246971,4.392568010256211
"CC(C)n1nc(-c2ccccc2)cc1NC(=O)N[C@H](C)CCCO
",3.4135,0.712914420737,2.750162970202144
"C[C@H]1C[C@@H](NC(=O)[C@@H]2Cc3cc(F)ccc3O2)CN1c1ccccc1
",2.9128,0.926125501481,3.2461246857076667
"COc1ccc(S(=O)(=O)N2C[C@@H](C)OCC2(C)C)cc1C
",2.19162,0.860759390931,2.9745002627801007
"COC(=O)c1ccc(CNC(=O)c2ccc(Br)nc2)cc1
",2.5607,0.6790901898370001,1.85167021756385
"O=C(NC[C@@H]1CC=CCC1)NNc1cccc(F)c1F
",2.9472,0.581428288055,3.006418866310796
"Cc1cc(C(=O)N[C@@H](CO)c2ccccc2F)c(C)n1-c1ccccn1
",3.09164,0.731489337002,2.718733824871954
"CCC1CCC([NH+]2CCC(c3nc(-c4ccccn4)no3)CC2)CC1
",2.8627,0.921991671891,3.626352275677682
"C[C@@H]1SCCC[C@H]1[NH2+]CCCOC1CCCCC1
",2.5733,0.750399628301,4.4170108933396035
"C#Cc1cc(F)c(NC(=O)NCCCN2CCCCCC2=O)c(F)c1
",2.8603,0.629530609037,2.521925521890928
"CC1(C)NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
",2.4156,0.8724465408409999,2.1729642248277745
"C=CCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n([C@H](C)CC)c2[O-])cc1
",2.8688,0.551017054016,3.3868812983000574
"CCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc(F)nc3)c2)n1
",2.8354,0.558461476356,2.230094562228734
"O=C(CCC(=O)c1ccc(F)cc1F)N[C@@H]1C[C@H]2CCCc3cccc1c32
",4.6088,0.7480338413500001,3.1968095373040075
"Cc1c([C@@H]2SCC(O)=Nc3c2cnn3-c2ccc(F)cc2F)cnn1C
",3.61662,0.723904618456,3.7356883032702677
"O=C(c1ccc2[nH]ccc2c1)N1CCC[C@](O)(C[NH+]2CCCC2)C1
",0.8137,0.793557234552,4.042851259524761
"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
",2.1636,0.8806564328030001,3.214502044796516
"CC(=O)Nc1ccc(F)c(NC(=O)[C@H]2C[C@H]2C)c1
",2.3786,0.865402812553,2.5525015863729847
"Cc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1[N+](=O)[O-]
",3.16972,0.36463033588,2.112094363544553
"CS[C@@H](CO)[C@H](C)NC(=O)c1cn(C)nc1-c1ccccc1
",1.9293,0.858603317275,3.280104110884348
"CNC(=O)CN1CCC([NH2+]CCc2ccccc2)CC1
",0.0029,0.7905025911570001,3.0010943099802976
"C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(CC#N)cc1)c1ccco1
",0.50978,0.7876904732950001,3.6482786612008855
"Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)[C@@H]2c2cccs2)cc1
",5.07172,0.5033601386159999,3.0415335989579337
"Cc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
",4.25322,0.685328402217,2.532708322698209
"C#CCN(CC#C)C(=O)CC1(O)CCCC1
",0.7766,0.7214336607790001,3.267929244579101
"COc1ccc(CN[C@H]2CCN(c3ccccc3)C2=O)cc1O
",2.2959,0.8906445045810001,2.5061190676694154
"CC[NH+]1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1c([O-])[nH]c(=O)[nH]c1=O
",-4.5803,0.420523444983,5.7708113440187825
"C[C@@H](NC(=O)C[S@](=O)c1cccc(F)c1)c1ccccc1
",2.8107,0.917065617408,2.858002906628103
"O[C@@H](c1ccc(Cl)s1)C1([NH+]2CCCC2)CCCC1
",2.4264,0.876357163297,4.711910804603582
"Cc1ccc(NC(=O)CSCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
",4.37902,0.603804348058,2.4952385478948536
"Cc1ccnc(NC(=O)Cc2csc(NC(=O)c3ccc(Br)o3)n2)c1
",3.63552,0.638809966597,2.370995981572092
"CCc1cc(C(=O)N[C@@H]2CCCC[C@@H]2C[NH+](C)C)n(C)n1
",0.4156,0.844065014233,4.061308328558599
"COC[C@](C)(NC(=O)C1C[C@@H](C)O[C@H](C)C1)c1ccccc1
",2.8680000000000003,0.902788757488,3.5320941900721317
"C[C@@H]1C[C@@H](C)CN(c2ncc3c(n2)CCCC3=O)C1
",2.4779,0.7763726744339999,3.2336168346748195
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1
",1.9647,0.877048325901,2.0939575906916925
"NC(=O)CCN1CCN(C(=O)c2cn(C/C=C/c3ccccc3)nn2)CC1
",0.6247,0.787089597898,2.4265519973409795
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
",2.7126,0.90517417437,3.3992552165716887
"CC(C)[C@@H](Sc1nnnn1C1CC1)C(=O)N(C)c1ccccc1
",2.7877,0.7570773941329999,2.9854135169701164
"C[C@@H](CNC(=O)c1cnc([C@H]2CCCO2)s1)Oc1ccccc1F
",3.3310000000000004,0.852298416517,3.2677063807590496
"CCc1nncn1CCNC(=O)N1CCN(c2ccc(OC)cc2)CC1
",1.3809,0.8533427976219999,2.319107643309815
"COc1c2c(cc3c1[C@H](C#C[C@](C)(O)CCC=C(C)C)N(C)CC3)OCO2
",3.4537,0.63510353054,4.010629852988323
"COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1O
",3.4716,0.507124347586,2.5245315302598783
"CCOc1ccc(NC(=O)C2CCN(c3[nH]c4ccccc4[nH+]3)CC2)cc1
",3.2358,0.717597220949,2.86853803583997
"C[C@@H](SC1CCCCC1)C(=O)NC(=O)NC1CCCC1
",3.2092,0.8249465485680001,2.7794901213715253
"Cc1cc(C)cc(C2=CCN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1
",2.28924,0.893231520394,3.020315897871489
"CCC[C@@H](C)Cn1ccc([C@H](O)C(C)C)c1
",3.6137,0.762729097711,3.6059102842088313
"C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2sccc2c1=O
",5.165,0.211427729033,3.057903274853757
"Cc1cccc(C(=O)Nc2c(C)cc(C)nc2Cl)n1
",3.30756,0.8406860724869999,2.2002427305067656
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)Cn2ccc(=O)c3ccccc32)C1
",0.5417,0.856276639076,3.0139129884146834
"CS(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1
",4.1396,0.440717954886,2.0409727229716244
"CNS(=O)(=O)c1ccc(CNC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)s1
",2.2322,0.7854742664650001,3.3911573488656237
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC[C@H]1CC[NH+](CC(C)C)C1
",2.51642,0.7082502752650001,4.260420371206948
"CC1=CC[C@]2(CO)CO[C@@H](C(C)(C)CO)[C@H]1C2
",1.7387,0.744382501435,5.319851317170712
"Cc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)c(C)o1
",2.03484,0.902956831507,2.5648306002052035
"S=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1
",2.4927,0.460574860572,2.6519822898972407
"C[C@@H]1CCc2nc(NC(=O)/C=C\c3ccccc3)sc2C1
",3.9198,0.843535175724,2.640631432839548
"FC(F)(F)Oc1ccc2c(Br)c(Cl)cnc2c1
",4.5493,0.7331280694519999,2.463804040034537
"CCO[C@H]1COC[C@@H]1NC(=O)COc1ccc(Cl)cc1Cl
",2.2923,0.868815010705,3.0615437149723017
"O=C(CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Br)cc1
",2.9228,0.601544622127,2.6939730666565875
"CC(C)[C@H]1C[NH+]2CCC[C@@H]2CN1[C@@H]1CC[NH+](C2CC2)C1
",-0.8065,0.720853930465,6.509131696732353
"Cn1c(CNC(=O)CCc2ccc3c(c2)OCO3)nc2ccccc21
",2.551,0.775470591127,2.099972627114472
"C[C@@H](CCc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1
",3.775,0.669686491181,2.4459302268284433
"CC(C)CC[C@H]1CCC[C@@H]1NC(=O)Nc1cnn(C)c1
",3.1465,0.85705931438,3.1519273678604196
"Cc1[nH]ncc1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@@H]1C
",-1.03178,0.6809988326049999,4.567078008179074
"CCNC(=O)NCCOCC(F)(F)F
",0.8844,0.6776610747830001,2.2263379661495186
"Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",0.5668,0.7238869425579999,2.1876373896715595
"CNC(=O)C1CCN(C(=O)c2ccccn2)CC1
",0.6798,0.8504162707969999,1.9046715345891985
"CC[C@@H](C)CNc1cccc(C[NH+]2CCC(CO)CC2)c1
",1.9318,0.7220569685959999,4.026726691351528
"C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
",3.0993,0.637727399878,3.0169250181616234
"COc1cc(C(=O)Nc2nn(C)c3nc4c(C)cccc4cc23)cc(OC)c1OC
",3.70802,0.528474709098,2.388299856914013
"Cc1cccc(CN(C(=O)c2cccnc2C)C(C)C)c1
",3.74924,0.830516563819,2.012704628389729
"C[C@@H](Oc1ccccc1)C(=O)Oc1cccc(C(=O)NC2CC2)c1
",2.9517,0.648856334296,2.2830906260405985
"Fc1ccc([C@@]2(c3noc(-c4cn[nH]c4)n3)CCOC2)cc1
",2.3052,0.804141155127,3.3705492683428013
"COc1cccc(CCNC(=O)[C@H]2CCCN(C(=O)NC3CC3)C2)c1
",1.9379,0.832416940105,2.431773375351691
"Cc1nn(C)c(C)c1CCC/[NH+]=C(\N)N1CCOCC1
",-1.30296,0.431371336244,3.371512773413416
"CC[C@@H]1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3cc2C1
",4.3234,0.693155271194,2.8114704065368663
"O=C1CN(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c2ccccc2N1
",4.3742,0.469770710252,2.367983669790055
"O=C1N=C([O-])C2(C(=O)N1)[C@H](c1cccc(Cl)c1)NC(=S)N[C@@H]2c1cccc(Cl)c1
",2.2485,0.610550446041,4.649856185561354
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
",-1.6335,0.702954776452,4.5251719924996765
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H]1CCC(=O)N1
",1.6689,0.879353461129,2.639917197336884
"Cc1ccc(C[NH+](C)CC(C)(CO)CO)c(Br)c1
",0.76312,0.737568233785,4.11275311229589
"CC[C@@](C)(C#N)NC(=O)c1ccn(-c2ccccc2)n1
",2.29438,0.926022108854,2.7843883718053006
"O=C(NC[C@@H]1CCN(c2ccccc2)C1)N[C@@H]1CC[NH+](Cc2ccccc2)C1
",1.6695,0.721020816395,3.9295141498934103
"CC[C@H](NC(=O)NCc1cc(C#N)ccc1F)C(=O)N1CCOCC1
",1.13398,0.8447440308840001,2.7786173840190784
"COc1cccc(CNc2cc(C)nc3nc(-c4ccco4)nn23)c1
",3.31342,0.592085117783,2.380581057040711
"COc1c(N)cc(-c2nc3cc(Cl)ccc3o2)cc1N
",3.3212,0.693992376288,2.348027333852976
"CC(C)N(C)C(=O)C1CC[NH+](CC(=O)N2CC(=O)Nc3ccccc32)CC1
",0.1334,0.8088261011839999,3.5891548849149446
"CCc1nn(C)cc1C(=O)[C@@H](C#N)c1nc(C)cs1
",2.2375,0.803454396725,3.393348760006006
"CC[C@@H](C(=O)N1CCC[C@@H](O)C1)c1ccccc1
",2.1635,0.8918627598350001,2.6708901044725337
"CCC(CC)(CO)NC(=O)Nc1cccc(-c2nnco2)c1
",2.4092,0.7607349292260001,2.6300303050775757
"COC(=O)[C@@H](C)Sc1ccc(NC(=O)c2ccc(C)cc2)nn1
",2.69092,0.667118856234,2.596384190047038
"O=C(NC[C@H](c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1
",3.5965,0.829510758009,2.578780710074213
"CSc1cccc(NC(=O)C(=O)NCC[C@@H](O)c2cccs2)c1
",2.6484,0.5507999790899999,2.7509952699286955
"O=C(c1ccccc1O)N1CCc2ccc(O)cc2C1
",2.2963,0.836138345544,1.9711076982254452
"C[C@H]1CCC[NH+](CCCC[NH3+])C1
",-0.6767,0.5498825224639999,6.174971895997054
"COc1nccnc1N1CCC[C@@H](N2CCCC2=O)C1
",1.0764,0.837498829333,2.9004146222789657
"COC(=O)[C@@]1(NC(C)C)CC[C@H](SC)C1
",1.8117,0.754170745947,3.8940483176465257
"N#C[C@H]1C[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]12
",3.68338,0.772902824623,3.584873584158132
"CC[NH2+][C@H](c1ccc(Cl)cn1)[C@H]1CCCc2cccnc21
",2.8745,0.936138581754,4.068287173625347
"CC[C@@H](C)[NH+](C)CCNC(=O)CC1CCC1
",0.606,0.668461148163,4.243248745747292
"COc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
",3.0106,0.646707714107,2.901255582546064
"C[C@H](Sc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1
",5.2433,0.594190911237,2.465118948602475
"CCCc1cc(-n2ccc(C(=O)[O-])n2)nc(C(C)C)n1
",1.1017,0.824883133041,3.0524422289578705
"CCNC(=O)c1ccc(CNC(=O)N2CCc3sccc3[C@@H]2CC)cc1
",3.7168,0.8177295719580001,2.7158965936470523
"Cc1cccc(-c2cc(NC(=O)c3ccc(Cl)cc3Cl)[nH]n2)c1
",4.94422,0.675373593858,2.2178278203111135
"CO[C@@H](C)C(=O)N[C@H](C)c1ccc2ccccc2c1
",3.0519,0.903338252305,2.557562262831567
"Cc1ccc(C)c(NCC(=O)N2CCC[C@H]2c2cccs2)c1
",4.1405400000000006,0.8843237026,2.5846176368973244
"CCCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br
",4.7596,0.531276233148,1.9308146600472789
"CCN[C@](C)(CN1CC[NH+]2CCCC[C@@H]2C1)C(=O)OC
",-0.7194,0.6833953931300001,4.931102981186198
"CN(C)c1ccc(CCNC(=O)NC[C@@H]2CCC[C@@H]2O)cc1
",1.7553,0.7557355834,2.838258990272543
"CN(C)c1ncccc1N(C)C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
",4.2209,0.782598351065,3.281583911923538
"CCCOc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1
",4.38462,0.7437444511040001,1.7447974557439547
"Cn1cc(CNC(=O)N2CCC[C@H]2CN2CCOCC2)cn1
",0.4263,0.894560266236,2.834585322336885
"Cc1cccc(C)c1N[C@H](C)C(=O)N/N=C/c1c[nH]c2ccccc12
",3.73544,0.477247078342,2.7835436895445387
"C[C@H]1CCC(=O)[C@H]([C@]2(O)C(=O)Nc3ccc(Br)cc32)C1
",2.5941,0.825004103789,3.6163985805867984
"CCC(C)(C)[NH+](C)CCCN1C(=O)c2ccccc2C1=O
",1.376,0.81251344889,3.5558260435782483
"CC(C)(C)NC(=O)NC(=O)CCSc1nccc(C(F)(F)F)n1
",2.6019,0.642319067369,2.5471889533017027
"CCCS(=O)(=O)CC(=O)N[C@@H](C)Cc1c(Cl)cccc1Cl
",2.8654,0.814583105671,2.7650104276152643
"C[NH2+][C@@]1(CO)CCC[C@H](Sc2nncs2)C1
",0.4971,0.843982738871,4.984663523689269
"Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)NCC1(O)CCCCC1)C2=O
",1.79092,0.821313646155,2.8230894241528564
"Cc1ccc(NC(=O)CCC2=c3ccccc3=[NH+]C2)c(Cl)c1
",0.93182,0.8792265885770001,3.1025321483955484
"CN(CC(=O)Nc1ccccc1Br)C(=O)C[NH+]1CCN(Cc2cccc(Cl)c2)CC1
",1.9001,0.621967181171,3.1324427205209973
"O=C(C1CCN(C[C@@H]2CCC[NH+]3CCCC[C@@H]23)CC1)N1CCCC1
",1.1682,0.8495610500409999,4.303860614301108
"Cc1ccc([C@@H]([NH2+]CCn2cc([N+](=O)[O-])cn2)C2CC2)cc1
",1.81442,0.6299583241910001,3.718488959123485
"C[NH2+]C(C)(C)C(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-1.2268,0.651711470993,4.383361201757601
"C[NH2+][C@H](c1ccc(OC)c(OC)c1)C1(C)CCCC1
",2.5184,0.885357291769,3.484749401962018
"COc1cc(CNC(=O)Cc2ccc(-n3cccc3)cc2)ccn1
",2.7398,0.755423648671,2.1290536831108966
"CC(C)CC[NH+]1CCN(C(=O)c2nc(C3CC3)n[n-]2)CC1
",-0.302,0.8370688902779999,4.774119239728128
"COc1ccc(CNC(=O)COc2cccnc2[N+](=O)[O-])cc1
",1.6936,0.620364014989,1.9715750392460247
"NC(=O)[C@H]1CCC[NH+](CCCNC(=O)Nc2cccc([N+](=O)[O-])c2)C1
",-0.1134,0.31976572003000003,4.004502204250022
"CCCN1C(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)[O-])cc3C)cc2C1=O
",1.38202,0.71590304109,2.419185498444301
"Cc1cc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)sn1
",1.66342,0.6753233316220001,2.791684827918889
"CN(Cc1cccc(NC(=O)/C=C/C2CC2)c1)C(=O)C(F)(F)F
",3.112,0.8345255858439999,2.467335306472592
"C[C@@H](C(=O)NNC(=O)NCCc1cccs1)[NH+](C)C
",-0.846,0.557497934403,3.687334558822574
"COc1ccc(NCc2ccc(C)cc2)cc1
",3.61572,0.839040416385,1.360192170537573
"CCCC[C@H](CC)C(=O)N1CCS[C@@H]1c1cccs1
",4.5385,0.7344155695010001,3.328652732110717
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+]Cc1ccc(NC(N)=O)cc1
",2.5252,0.75100912837,3.1727740707860166
"CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]C2CC2)C1
",0.068,0.748490917648,4.805595845263492
"Cc1c(CCC(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2)cnn1C
",3.90172,0.7250502646510001,2.2566685653883187
"CCCc1cc2c(cc1OC)OC[C@@H](c1ccc3c(c1)OCCO3)C2=O
",3.7778,0.811430417822,2.9682107142291745
"COc1ccc(CN(C)C(=O)NCCc2c(Cl)cccc2Cl)cc1O
",4.0917,0.7604806166120001,2.1645087612602545
"CCCCNC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1
",1.21238,0.45268140891,2.525621249936892
"COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1
",2.197,0.5204259154249999,2.5404575396870914
"CC[NH+]1CCN(c2nc(C)c(C)c(O)n2)CC1
",-0.47616,0.758027253776,4.063027956635973
"CN(CC(C)(C)O)C(=O)N[C@H]1CC[C@H](C(=O)[O-])C1
",-0.6827,0.727837972249,3.864983971806701
"O=C(Cc1cc(Cl)ccc1Cl)c1ccc(Cl)cn1
",4.4672,0.7490368733380001,2.0514471182996084
"CC(C)Oc1ccc(NC(=O)c2ccccc2S(C)(=O)=O)cc1Cl
",3.783,0.846181220962,1.9167679519190115
"CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(Cl)c1Cl
",3.5407,0.782177837836,2.0961730753345234
"C[NH+](C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1
",0.754,0.252893425,3.623997129068536
"C[C@@H]([NH2+]C1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CC[NH+](C)CC1
",-0.1426,0.7433304260770001,4.505760834811294
"Cc1ccc([C@@H](CNC(=O)COc2ccc(C)c(C)c2)[NH+]2CCCC2)cc1
",2.52686,0.78849989845,3.5772995622279087
"CCNc1cccc(CN2CC[NH+](C)[C@H](CC)C2)[nH+]1
",0.0414,0.809395494942,5.550234783392769
"CC1(C)CCC[NH+]1Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
",1.6021,0.690622636383,3.939654467808349
"CNC(=O)c1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
",2.4257,0.859657432227,2.1120099576830342
"O=c1c2cc(-c3ccccc3)sc2ncn1C[C@@H](O)CO
",1.4782,0.7727593864110001,2.7219436144284512
"O=C(NCC1(O)CCSCC1)[C@H]1CC(=O)N(CC(F)(F)F)C1
",0.7715,0.8064106603569999,3.3980356588753478
"Cc1ccc(C[C@H](C)NCc2[nH]cc[nH+]2)s1
",1.91952,0.8228659133849999,4.304847532889765
"CC1CCC(NC(=O)N(C)[C@@H](C)Cc2ccsc2)CC1
",3.8992,0.867693667938,2.92861089927783
"COc1ccccc1N1C[C@@H](C(=O)[C@H](C#N)c2ccc(F)cn2)CC1=O
",2.45868,0.824002007992,3.2985777810354584
"Cc1ccc2c(Nc3cc(F)cc(F)c3)c(C(=O)N3CCCC[C@@H]3C)cnc2n1
",4.97462,0.650191063077,2.9699306566056873
"Cc1nc(-c2c[nH]c(C(=O)N[C@H](c3ccccc3)C3CC3)c2)cs1
",4.3277199999999985,0.697629531379,2.8340328648759314
"CC(C)Sc1ccc(C(=O)N2CCC(OCCN3C[C@@H](C)O[C@H](C)C3)CC2)cc1
",3.9175,0.604826841983,3.1753059834032342
"Cc1ccc([C@H]2[NH+]=C3[C@H](C)CCCN3C2=[NH2+])cc1F
",-0.44258,0.7338654631980001,4.6199991278533385
"CCN(C(=O)N1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-])C(C)C
",1.6098,0.8012779714689999,3.883734782513802
"O=C([O-])[C@@]1([NH2+]C2CC2)CC[C@@H](N2CC[NH+]3CCC[C@@H]3C2)C1
",-2.8837,0.6119784192750001,6.349084395666658
"C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2nnnn2C)c1
",2.0441,0.780065914903,3.1068909190754996
"COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
",4.6561,0.452955393977,2.1366510224929485
"C[C@@H]([C@@H](C)O)N1CCN(c2ccccc2Cl)CC1
",2.2313,0.913112934624,2.7411257786806797
"COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2cccc(F)c2F)c(OC)c1
",4.2913,0.6975401009559999,3.3607277528751087
"CCc1ncc(CNC[C@H](O)C[NH+]2CCC(C)CC2)s1
",0.4708,0.699955459033,4.424947611250066
"CNS(=O)(=O)[C@@H]1CCOC[C@@H]1Cc1cccc(F)c1
",1.3225,0.918654120333,3.4362914355456464
"N#Cc1ccc(NCCOCc2ccccc2)nc1
",2.58198,0.8018282635230001,1.9890168006673756
"Cc1cccn2c(CC(=O)N3CCC4(CC3)c3[nH]cnc3CC[NH+]4C)cnc12
",0.49702,0.694930422436,4.771600011287704
"CC[C@](C)(C#N)NC(=O)c1cc(F)ccc1Br
",3.01028,0.922578647291,2.8298219604522235
"CC[C@@H]1CCCC[NH+]1CCNC(=O)N[C@@H]1CCC[C@H]([S@@](=O)CC)C1
",1.2128,0.648352786223,5.185111005878683
"CC(=O)[C@@H]1CC[C@@H]([NH2+]C2CCC([N+](=O)[O-])CC2)[C@H]([N+](=O)[O-])C1
",0.5407,0.597792765418,5.104507191333166
"CCOc1ccccc1Oc1ccc(CNC(=O)N(C)C2CCC2)cn1
",3.9665,0.788085373714,2.2031095310437028
"C[NH2+][C@H]1CCC[C@H]1[C@@H]1CCOC2(CCCCC2)C1
",2.4778,0.801876807881,5.026553666326189
"CS[C@H]1CC[C@H](NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)C1
",2.228,0.804386285526,3.6795067033589657
"CCc1ccc(CN(C)C(=O)C[S@@](=O)Cc2ncc(Cl)n2C)cc1
",2.5432,0.753871698549,3.1383638469373487
"Cc1ccc(C(=O)NC2CCN(C(=O)NCC[NH+]3CCCCC3)CC2)s1
",1.02912,0.7253168832870001,3.4442368740790448
"CC(C)[C@@H](CO)NC(=O)Nc1cccc(C[S@@](=O)c2ccccc2)c1
",3.1328,0.700252019128,3.048211654799471
"COCCNc1nc(Nc2ccc(C)c(C)c2)c2nccnc2n1
",2.83854,0.66960686197,2.3907498608462063
"O=C(CCn1cnc2sccc2c1=O)NCc1ccc(OC(F)F)cc1
",2.7659,0.681291920934,2.2907220050561765
"COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(OC)c1
",1.7008,0.34594429400399995,2.159127807991867
"O=Cc1ccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1
",2.4546,0.421875983296,2.419220562414143
"Nc1ncc(Cc2cccc(F)c2)c(N)n1
",1.3709,0.80615255551,2.1103484753483333
"CC(C)[C@](C)(C#N)NC(=O)CSc1nnc2n1CCCCC2
",2.15108,0.8430728478020001,3.0479207534529005
"CCC[C@H]1CCCN(c2ncnc3nc(N)ccc23)C1
",2.6235,0.926143660949,2.8963228450906366
"CCc1noc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)n1
",3.7085,0.788624005833,2.612086644140147
"CC1=CC[C@@H]2CN(C(=O)CCN3Cc4ccccc4C3=O)C[C@@H]2C1
",2.8472,0.796537617445,3.322055544638648
"O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC=CC[C@@H]1C(=O)N1CCOCC1
",3.0851,0.8077279443459999,3.0808993185753675
"Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(Br)c2)cc1C
",4.6116199999999985,0.617095628937,2.047839624525976
"Cc1c(CNC(=O)c2cccc([N+](=O)[O-])c2)sc2nc(-c3cccs3)cn12
",4.2709199999999985,0.385120385317,2.6521533344653943
"C[C@H](Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F)c1nc(C2CC2)no1
",5.431,0.282838801678,3.0336051830098203
"CC1=NN(c2ccc(C(=O)NC[C@](C)(O)c3ccc(F)cc3)cc2)CC1
",3.0492,0.8564763719670001,2.9081757637549903
"Cc1[nH+]ccn1CC(=O)N/N=C\c1cc(Br)cs1
",1.58492,0.678343508546,3.7799213083448566
"C[NH+](CC(=O)N1CCCCCCC1)CC1CC[NH2+]CC1
",-0.7328,0.73293318066,4.714876691244483
"CCOC(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S
",3.1043,0.4721230896720001,2.1634056893976865
"CC(C)[C@H](CNC(=O)Nc1ccnn1Cc1ccccn1)c1cccnc1
",3.2827,0.6622672300119999,2.9670852457751318
"COc1ccc([C@H]2[C@H](C(=O)NCc3cccnc3)CCC(=O)N2C)cc1
",2.3161,0.8966932937950001,2.8948666113831933
"CC[C@H](C(=O)N1CCC(OCc2ccccc2C)CC1)c1c(C)noc1C
",4.30126,0.7292167249250001,2.991281259478029
"CN(C)c1cccc(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c1
",0.5479999999999999,0.858867502175,3.806649001227054
"CCOc1ccccc1-c1cccc(C(=O)N[C@H]2CCO[C@@H]2C)c1
",3.6595,0.8880828212630001,2.8203451767456715
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cc(F)ccc2Br)C1
",1.3836,0.8719202504269999,3.9313582547931625
"COc1cc(C(=O)N/N=C(\C)c2ccc(O)cc2O)cc(OC)c1OC
",2.2776,0.5395483340789999,2.2452858274918306
"COC(=O)CN(CC(=O)OC)c1ccc2nccnc2n1
",0.1772,0.7378291615479999,2.628413633469979
"Cc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)cc1C
",4.44824,0.7228510827529999,2.8193167002748964
"COc1ccc(N2CCN(c3ncnc(Nc4cc(C)ccn4)c3N)CC2)cc1
",2.84102,0.6810626578479999,2.289397339103644
"CC(C)=CC(=O)NCc1ccc(C(=O)Nc2cc(C)on2)cc1
",2.81772,0.825832791278,2.1453626095122957
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2ccnc(OC(C)(C)C)c2)C1
",1.6457,0.8675963193039999,4.113821674161299
"CCC(CC)N(C)C(=O)c1cccc(OCc2cn3ccccc3n2)c1
",4.1739,0.616567536861,2.4046552690894405
"CC[C@H](C)Oc1ccc(C[NH+]2CCC(CNC(C)=O)CC2)cc1Cl
",2.4483,0.790036213228,3.918528297412247
"C[C@H](C[NH2+]C1CCCCC1)C(N)=O
",0.0039,0.654553258384,4.2624043593897225
"CSc1nc(O)c(CC(C)C)c(=O)[nH]1
",1.3959,0.595482093073,2.741759171970724
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cc1cccc(F)c1
",2.9913,0.825300538532,2.4365216737259447
"C[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(F)c(Cl)c1
",3.4713,0.676518950289,2.631012278396064
"O=c1c2c3n(c(SCc4ccccc4)nc-2nn1-c1ccccc1)CCCCC3
",4.5525,0.354790018716,2.4218078553316005
"C/[NH+]=C(/NCc1ccnn1C)NCC1([NH+]2CCCCC2)CCCCC1
",-1.0626,0.426175482354,4.572633954827856
"Cc1ccccc1Cn1c([C@H]2CC(=O)N(C)C2)nc2ccccc21
",3.33872,0.7288259050660001,2.627632864875931
"C[C@]1(CNC(=O)NCc2cccc(OCC(F)F)n2)CCCO1
",2.0938,0.806710150743,3.3589926663783998
"Cc1csc(N2CCCN(C(=O)[C@@H](C)n3cncn3)CC2)n1
",1.34292,0.8630430185160001,2.956949505029192
"O=C(c1ccc2c(c1)OCCO2)N1CCO[C@H](Cc2ccccc2)C1
",2.5415,0.8606581100990001,2.52798403682573
"CCCCN(C)C(=O)CC[NH3+]
",-0.1231,0.615573283956,3.129596092265399
"O=S(=O)(c1cccc(Br)c1)N1CCN(c2ncnc3cc(Cl)ccc23)CC1
",3.5566,0.575053311575,2.188121965834025
"CC[NH2+][C@H](C)c1cccc(OCC[NH+](C)C)c1
",-0.1458,0.701644741905,4.625939210861388
"CC[C@@H](C)C(=O)NCC(=O)N1CCN(CC(=O)NC2CCC(C)CC2)CC1
",0.9878,0.699886259763,2.6765594942958426
"Cc1nc(C)c([C@@H](C)N(C)Cc2ccc(O)c([N+](=O)[O-])c2)s1
",3.56674,0.656187232591,3.0073255154594394
"Cn1cc[nH+]c1C[C@](O)(C[NH3+])C(F)(F)F
",-1.083,0.7098169676010001,5.521726130551678
"CC(=O)Nc1cc(NC(=O)NC[C@](C)(O)CCC(C)C)ccc1C
",3.26212,0.606151522734,2.6932601537555314
"Cc1cc2nc(N(C[C@@H]3CCCO3)C(=O)[C@H]3COc4ccccc4O3)sc2cc1C
",4.26514,0.600683867895,3.2925087673898186
"Cc1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c2c(n1)c(C)nn2C
",2.26154,0.698159170203,2.3308854292780463
"C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N(CC(F)(F)F)c2ccccn2)c1
",3.8852,0.8321061109360001,3.0463495702440406
"C=CC[NH+](CC(=O)NC1CC1)Cc1cccs1
",0.5976,0.696506076759,4.197344652759915
"CN[C@]1(C#N)CCC[C@@H]1CCn1cc(C)cn1
",1.8635,0.8673647237279999,4.010441203760088
"C[C@@H]1CC[C@@H]([NH+]2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)C1
",0.6194,0.8845833863220001,4.107082210639746
"NC1=NC(=O)[C@](Cc2cccs2)(c2cccs2)N1
",1.6921,0.904079831716,3.7440566625917473
"COCCNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1
",-0.059,0.565108159198,3.4324682238093485
"CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12
",3.7944,0.67051289404,3.9264345605999686
"CCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21
",3.762,0.762672484041,2.246282884914944
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
",2.34278,0.800165895899,2.8231292819668123
"CC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-]
",0.5122,0.875600296828,2.9605987479676004
"NC(=O)C1CCN(C(=S)Nc2ccccc2)CC1
",1.5807,0.802588558498,1.8378706296118248
"COc1cc(OC)c(NCC(=O)Nc2cc(C)nn2C)cc1F
",1.93542,0.854583939203,2.26399252022658
"O=C(CCNc1ncccn1)N1CCN(C(=O)Cc2ccccc2F)CC1
",1.3312,0.838109465129,2.1809017014829912
"CC(C)CC[C@@H]1CCCN1C(=O)c1scnc1C1CC1
",4.0613,0.789545601008,3.1845891959811263
"CCOc1ccc([C@H]2CC(=O)NC3=NC(c4ccccc4)=NC(=O)[C@@H]32)cc1OC
",2.6991,0.8448960572840001,3.4689508849606834
"O=C(CNC(=O)c1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O
",1.3381,0.873626754049,2.3298408455575395
"Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)sc1C(=O)[O-]
",2.09232,0.861486872121,3.888430983069532
"CNS(=O)(=O)c1cc(C(=O)NCC[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1F
",2.2899,0.8244377054019999,3.95119351895378
"COc1cc(/C=N/NC(=O)c2nc[nH]n2)cc(OC)c1OC
",0.5944,0.6080716315079999,2.7752206276582214
"CCOc1ccccc1N1CCN(c2[nH+]cc(N)cc2C(=O)[O-])CC1
",0.1717,0.853400826029,3.3160018320596336
"COC[C@@H](C)N(C)C(=O)CCn1cnc2c(C)cccc2c1=O
",1.5883200000000002,0.818633276696,2.804647239497587
"Cc1cc(NC(=O)N(C)[C@@H](C)c2ccco2)ccc1-n1cnnn1
",2.78862,0.791243141206,2.9512265988912785
"COc1cc(OC)cc(N2Cc3cc(Br)ccc3OCC2=O)c1
",3.3919,0.8055818935019999,2.3001464001927694
"Cc1ccc(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)cc1Cl
",4.798019999999998,0.491942924198,2.124423173009683
"Fc1cccc2c1SCC[C@H]2NCc1cc(Br)cs1
",4.9764,0.795931315115,3.106281245213107
"CCc1cc[n+](CC(=O)NCCc2ccc(C(C)C)cc2)cc1
",3.0188,0.775040237964,2.2632368143939523
"O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
",3.4202,0.542148921255,2.442614291273713
"COc1ccc(NC(=O)C(=O)N[C@H]2[C@@H]3CCc4ccccc4[C@H]23)c(C)c1
",2.78672,0.8316524971189999,3.198160371427118
"CCN(CC)C(=O)[C@@H](C)Sc1nnnn1C1CCCC1
",2.1372,0.755454847933,2.8702098003767293
"CC(C)(C[NH3+])N1CC[NH+](C[C@@H]2COc3ccccc32)CC1
",-0.6164,0.809528107852,4.738882845197684
"O=C(Nc1nnc(-c2cccs2)o1)NC(c1ccccc1)c1ccccc1
",4.7092,0.5051715935369999,2.2017582695303286
"C[C@H](C[C@@](C)(O)C[NH3+])N(C)C[C@@H]1CCC[NH+]1C
",-1.6332,0.557931639354,6.0048496647673515
"CO[C@H]1CCCN(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)C1
",2.46368,0.8926695002539999,3.0181307142291747
"Cc1cc(C(=O)N(C)Cc2ccc(C(C)C)cc2)nc2nc([O-])[nH]c(=O)c12
",2.09572,0.765795905907,2.9106951926072515
"O=C(NCc1ccccc1)c1ccccc1NC(=O)C(Cl)(Cl)Cl
",3.9253,0.7734006293950001,1.8878977056661408
"C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4(c5cccs5)CCOCC4)cc1c32
",2.9475,0.6906782389849999,3.4285464186664663
"C[C@@H](C(=O)NCCc1cccs1)S(=O)(=O)Cc1ccc(Cl)cc1
",3.0637,0.803508124991,2.6208745746624236
"CC(C)OC(=O)[C@H](C)CNC(=O)N1CCO[C@H](c2ccccc2Cl)C1
",3.0106,0.802475641916,3.1714425386981815
"COC(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n1
",1.0235,0.6756204181540001,2.093020477076782
"C[C@H]1CCC[C@@](CNC(=O)N2CCS(=O)(=O)CC2)([NH+](C)C)C1
",-0.4802,0.7619300150139999,4.450088940644752
"COC(=O)c1cccc(CCNC(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c1
",3.4360000000000004,0.762199750107,2.9680569959985768
"C[C@H]1CC(=O)N(C[C@H](O)COc2ccc(F)cc2)C1=O
",0.9604,0.828225480204,2.8657625676606227
"Cc1ccc(N)c(SCc2cccc(Cl)c2)c1
",4.52292,0.622220590997,1.9302983126097877
"CC(C)C[C@H](C)[NH2+]C[C@H]1CN2CCC[C@@H]2CO1
",0.8476,0.785108988512,4.555545800602351
"CCOC(=O)c1ccc(CN2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)o1
",2.5415,0.727373316465,3.156097747827661
"Cc1noc(C)c1CC(=O)NCc1cccc(C(F)(F)F)c1
",3.16914,0.929818915148,2.084727972571372
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)NCCSc2ccccc2F)C1
",3.2968,0.560441947421,3.6011577241092785
"CCN(CCC#N)C(=O)Nc1ccc(OC(F)(F)F)cc1
",3.3526800000000003,0.889673305494,2.191952932173061
"O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C[NH+]2CCC(c3nc[nH]n3)CC2)o1
",2.5888,0.51496810658,3.9948472636131687
"C[C@H](NC(=S)N[C@H]1CCCc2c1cnn2C)c1ccccc1
",3.0228,0.8454353110070001,3.061917621963433
"[NH3+][C@H](Cc1ccc(Cl)cc1)c1c(F)cc(Br)cc1F
",3.9064,0.843009671233,3.1672091150355914
"CC1CCN(C(=O)/C=C/c2nc3ccccc3o2)CC1
",3.0995,0.777792135202,2.2690935142243305
"Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1
",5.25494,0.387250630229,2.69692128755484
"Cc1ccc(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
",3.50872,0.824766432809,2.501773653500429
"O=C(C1CC1)N1CCC[C@@H](NCc2cc(=O)c3cc(F)ccc3[nH]2)C1
",2.1578,0.8970978672059999,2.8629348054708643
"CCN(CCC#N)[C@H](C(=O)N1CCCC1)c1ccccc1
",2.58568,0.804823091753,2.6871851528899904
"CCCNC(=O)C(=O)Nc1ccc(F)c(NC(=O)c2ccoc2C)c1
",2.4441200000000003,0.723071323586,2.1364291625980467
"O=C(NC[C@@H](O)c1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCCCC1=O
",3.2434,0.7874567392790001,2.88957776907224
"CCc1ccc([C@H](C)[NH2+][C@H](C)c2nc3ccccc3n2C(C)C)o1
",4.1582,0.7106008323440001,3.9028163093768296
"C[C@](O)(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1cccc(C(F)(F)F)c1
",2.9241,0.591757566305,3.112859454629038
"Cc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1Cl
",3.69712,0.830385624709,2.1568229897570514
"CC[C@H]1CCCN(C(=O)[C@H]2Cc3[nH+]c[nH]c3CN2)CC1
",0.8818,0.855761110579,4.36337042394227
"O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",2.0399,0.608433304454,2.8801574840917037
"CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc2c(s1)CCC2
",0.9943,0.914865333179,2.8367021080690384
"CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OCc3nc(N)nc(N)n3)cc12
",3.72332,0.456303886043,2.4806784283425856
"Cn1ccnc1[C@]1(O)COC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)C1
",1.4742,0.8314099985310001,3.8704639205027997
"Cc1ccc(Cl)c2c1NC(=O)/C2=N\NC(=O)c1ccc(Cl)cc1
",3.38802,0.801050896887,2.4281010710507585
"O=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1Cl
",4.3207,0.84176006743,2.46205486068428
"CC(C)[C@@H]1C[S@](=O)[C@@H](C)C[NH2+]1
",-0.2748,0.606076710461,5.949992685032497
"O=C(NCC1(c2ccccc2)CCC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",4.1686,0.7723349175800001,2.5626498605724533
"C[NH+](C)CCNC(=O)NC1(CC(=O)[O-])CCC1
",-2.5072,0.508841132684,4.240989658763634
"C[C@H](Nc1ncnc2nn(C)cc12)c1ccccc1OCc1ccccc1
",4.1154,0.539799401043,2.786463112601586
"O=C(N[C@@H]1CC[NH+]2CCCC[C@H]12)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
",2.1348,0.8608599088400001,4.6931156977045925
"C[C@H]1CC[C@@H](C#N)[C@H](Sc2nccc([O-])n2)C1
",1.97068,0.752121571266,4.45508906983312
"CCOc1ccc2c(c1)C[NH+](Cc1cc(C#N)cs1)CC2
",2.15968,0.942381339056,4.086764598035009
"CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(Cl)cc2)c1CC
",3.96792,0.7845886187090001,2.082805707039768
"O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1
",3.3188,0.6988230245829999,3.294778028431379
"N#CCC(=O)N/N=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1
",1.75538,0.5508785707399999,2.641140553741849
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Br)c1
",3.93602,0.734304499129,1.9670724233764825
"COc1ccc(NC(=O)Nc2nnc(CC(=O)Nc3cccc(C)c3)s2)cc1
",3.68032,0.572364877606,2.029738506201124
"CCN(CC)C(=O)CN1CCN(C(=O)NCCc2ncnn2C)CC1
",-0.4468,0.746770143509,2.458508159253565
"Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(C)c2)c1
",4.80804,0.6822203889,1.657737597571769
"CN(Cc1ccccc1F)C(=O)CNc1ccc(Br)cc1
",3.6587,0.8680241433239999,1.8830352762339952
"C[C@@H](Cn1cncn1)Nc1ccc2nnc(-c3ccccc3F)n2n1
",2.0225,0.602029794058,3.0544428213215014
"O=C(CC12CC3CC(CC(C3)C1)C2)/[NH+]=C1\C=CC2=NC([O-])=NC2=C1
",0.2657,0.7579166925049999,5.441645117686045
"NNC(=O)c1ccc([C@H]2C[C@H]2c2ccccc2)cc1
",2.5612,0.499826227117,2.584755016493002
"CCC[C@H]1[C@H](C)CCC[NH+]1Cc1ncc(C)o1
",1.96652,0.8723081270909999,5.0755698390638875
"COc1ccc(C[C@@](C)(O)CNC(=O)c2ccccc2SC)cc1
",3.1406,0.746857204197,2.5548288714650607
"CC[C@H]1CC[C@H](NC(=O)c2cc(C)c(C#CCN)s2)[C@@H]1C
",2.92122,0.836335555111,3.913162759618367
"CN(C(=O)NCCC(=O)N1CCCC1)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.8878,0.789984914656,3.9088867523966067
"COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)cc1
",4.6723,0.4018535946940001,2.1156787625197087
"CCCN(c1ccccc1N)[C@@H]1CCO[C@]2(CCOC2)C1
",2.8233,0.860460813901,4.0475867136493715
"c1ccc2c(c1)CCCN2CCN1CCOC2(CCOCC2)C1
",2.3206,0.855512766159,3.032792007772791
"C[C@@H](c1cccs1)N(C)C(=O)CSc1nnnn1C1CCCC1
",3.1614,0.7376493000229999,2.9607449417952907
"Cc1cc(S(=O)(=O)N2CCN(CC(N)=O)CC2)ccc1Br
",0.5491199999999999,0.848246290028,2.0485334989746797
"C[C@H](CCCO)NC(=O)NNC(=O)c1ccc(Br)s1
",1.6156,0.61376223862,2.8668247955089647
"COCCn1nc(C)c(NC(=O)N2CCCCC[C@H]2c2ccc(C)o2)c1C
",4.19696,0.817735264777,2.9761616238504978
"CCN(Cc1ccccn1)C(=O)c1cn(C)nc1C(C)(C)C
",2.7749,0.8670821071029999,2.4991664341098327
"C#CCCN1CCN(C(=O)c2cc(C)n(-c3ccccn3)c2C)CC1
",2.2702400000000003,0.80614433759,2.407504973988127
"Cc1nc(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)n(C[C@@H]2CCCO2)c1C
",4.98466,0.34793365346,3.161573994456736
"Cc1cscc1-c1ncc(C(=O)[O-])c(=O)[nH]1
",0.17032,0.824048152207,3.3106698040196605
"N#Cc1cccc(S(=O)(=O)N2CCN3C(=O)NC[C@@H]3C2)c1
",-0.04362,0.853699180952,2.956496365406288
"C/C(=N/Nc1nc(SCC(=O)Nc2ccc(C)cc2C)n[nH]1)c1ccncc1
",3.38344,0.31523453144200003,2.5033323523549718
"CC(C)n1cnnc1SCc1csc(-c2ccccc2F)n1
",4.4139,0.6204355070090001,2.4423607198241197
"O=C(Nc1cccc(F)c1)N(Cc1ccncc1)Cc1cccnc1
",3.85,0.745416621137,2.0447852720038284
"COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1C
",2.53272,0.6572164062770001,1.818085994549394
"COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1O
",1.9299,0.634476470022,1.8766574231208235
"Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(OCC(=O)Nc3ccc4c(c3)OCCO4)nc21
",4.78786,0.424040367993,2.584382678465838
"C[C@H](Cl)C(=O)Nc1nc2c(F)cccc2s1
",3.0012,0.832959249515,2.619763084729229
"C[C@H](NC(=O)C[C@H]1OC(=O)c2ccccc21)c1ccc(F)c(F)c1
",3.4438,0.8549388473720001,2.919842715806221
"CCc1nn(C)cc1NC(=O)Nc1ccc(N2CCSCC2)cc1C
",3.48812,0.857705266796,2.6114646706295144
"O=C1[C@H](Nc2ccccc2O[C@H]2CCOC2)CCCN1Cc1ccccc1
",3.4574,0.832487125994,2.9792007760652464
"CC(=O)N(Cc1noc(C(C)C)n1)[C@@H]1CCN([C@@H]2CCOC2=O)C1
",0.9313,0.7500072871619999,3.704779110754556
"O=C(CCn1cnnn1)N1CCC(CCC(=O)N2CCc3ccccc3C2)CC1
",1.6669,0.7476664667640001,2.499873247313081
"CCC[NH+](C)CC(=O)Nc1cc(N)ccc1Cl
",0.7854,0.693621443329,3.789413131020785
"CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccccc3)c2C#N)C1
",4.47728,0.5486707171999999,2.9911321241721063
"CCCC[C@]1(CC)CC(=O)NC(=O)[C@H]1c1ccccc1Br
",4.1658,0.777480151568,3.4987438723251767
"CC[C@H](O)Cn1nc(-c2ccc(C)o2)nc1Cc1cccc(OC)c1
",3.21682,0.703217171374,2.938456798970323
"Cc1c(C(=O)N(C)CCc2ccccn2)cnn1-c1nccc(-c2cccs2)n1
",3.40892,0.482275341734,2.5747072292135336
"Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)[C@H]1CCOC1)C2
",3.72792,0.711679399367,3.322962865456492
"CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2ccccc2C(F)(F)F)c1
",4.0497,0.758443190619,2.320382016936188
"Cc1cc2c(n1-c1ccc(C(=O)NCc3ccccc3)cc1)CC[C@@H](C)C2
",4.84052,0.680233475034,2.5607024055384464
"CC[C@@](C)(NC(=O)N1CCC[C@H]1C1CCCC1)C(=O)[O-]
",1.2692,0.85290691509,3.578640609618663
"Cc1cccc(C)c1NC(=O)CNc1ccc(S(=O)(=O)N(C)C(C)C)cc1
",3.38294,0.746062156562,2.0773995129444494
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCSCC1
",2.8232,0.740309381574,3.071870894282825
"COc1cccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1
",1.3806,0.662852267141,3.583852928367911
"CCOC[C@H]1CCCN(C(=O)CCOc2c(C)cccc2C)C1
",3.34744,0.759113443655,2.6195526663784
"CCn1c2ccccc2c2cc(NC(=O)c3cccc(N4NC(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)ccc21
",5.0269,0.387205055387,3.3248795864124197
"CC[C@H](C)N(C)C(=O)c1ccc2c(c1)CCCN2
",2.9152,0.881438092607,2.7406532661420435
"Cc1cc(CN(C)C(=O)c2ccccc2OCc2ccccc2C)no1
",4.14264,0.644526707584,2.105767327301498
"CC(C)CNC(=O)CNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",-0.1789,0.655528303446,2.771033331027642
"O=C(NCc1ccco1)C1CCN(c2cnnc([O-])c2Cl)CC1
",1.3294,0.915472413068,2.8143285841626446
"C[C@H]1CCN(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)C[C@@H]1O
",2.1148,0.88682374996,3.1765692025856733
"C[C@@H](C[NH+]1CCC(Cn2cc(CNC(N)=O)nn2)CC1)c1ccccc1
",0.545,0.6888898617929999,3.9503387142291735
"CC(C)c1nc(NCCC(=O)Nc2nccs2)c2cnn(C)c2n1
",2.3839,0.7121063284360001,2.6063364238995206
"CC(=O)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
",4.0873,0.71020374183,1.9510729035837893
"Cc1cc([C@H](C)NC(=O)Nc2ccccc2C)c(C)s1
",4.55606,0.8164311539460001,2.41949550966744
"Cn1cccc1C(=O)NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1
",2.5319,0.6626611696270001,2.48502666113872
"O=C(Oc1ccccc1F)C1(c2ccc(F)cc2F)CCOCC1
",3.7577,0.6138888524189999,2.405469455573728
"O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1
",3.6447,0.419469886082,2.585609254064373
"CC(C)c1cccc2c1OCC[C@H]2[NH2+]C[C@H]1CN2CCN1CC2
",1.1968,0.916874456212,4.994553167214736
"Cc1cccc(NC(=O)N2CCN(C(=O)CC3CCCCC3)CC2)c1Cl
",4.2949199999999985,0.818369815706,2.1576492399834097
"Cc1ccc(/C=C/C(=O)NNC(=O)COc2ccc(C)cc2)cc1
",2.54304,0.65474378625,1.8765708130397931
"CC(C)OCCS(=O)(=O)NCc1ccccc1C#CCO
",0.8748,0.744243461162,2.5825120554454326
"CN1C(=O)[C@@H]2[C@H]([NH+]=CN2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)N(C)C1=O
",-4.9316,0.369269350498,5.113131073608062
"CN(C[C@H]1CCCO1)C(=O)NCc1cnn(-c2ccccc2)c1
",2.1927,0.92289386081,2.670692442056225
"Cc1c(C(=O)Nc2cncnc2N(C)C)cnn1-c1ccncc1
",1.68402,0.792036970139,2.5166520347592485
"CSC[C@H](C)C(=O)NCc1ccccc1CN1CCOCC1
",2.1341,0.838016911548,2.6447517028313907
"CCSCC[C@H](C)N(C)C(=O)c1coc(Br)c1
",3.6458,0.7306212879520001,3.4558532648000497
"CC(=O)N1CC[C@@H](C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)C1
",1.3344,0.92316030592,2.474020759525948
"CCCC(=O)N[C@H]1CCCN(C(=O)NCc2cn3c(C)cccc3[nH+]2)C1
",1.65212,0.8593856438249999,3.779588069738528
"Cc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(Cc3ccccc3)c2C)cc1
",4.4023400000000015,0.511556057138,2.169494594321865
"Cc1ccc(NC(=O)C[NH+](C)Cc2ccc(F)c3cccnc23)nc1
",1.73072,0.749979933853,3.6010459647341384
"CC(C)Oc1ccc([C@@H](O)c2ccc(F)cn2)cc1
",3.0896,0.907878329222,2.571681767709478
"Cc1nn(CCO)c(C)c1C[NH+]1CCC(CC[NH+](C)C)CC1
",-1.17826,0.625907587328,4.688718817464183
"Cc1cccc(CS(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1
",2.75802,0.7946630411579999,1.97640486255027
"COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)N3CCCCCC3)CC1)CNC2=O
",1.9713,0.798098116473,3.548901029537916
"COc1ccccc1-c1cc(N/C(=[NH+]/C[C@H]2CCCO2)SC)n[nH]1
",1.4758,0.569889459789,3.778476754030256
"CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
",2.6306,0.7306830045730001,2.3384899668041257
"CCO[C@@H]1C[C@@H](NC(=O)N(C)Cc2ccc(Br)o2)C12CCC2
",3.5312,0.841591653846,4.053394319256418
"CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21
",5.0468199999999985,0.578324793823,2.4294845273834884
"Cc1ccc(CN[C@@H]2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)o1
",3.18172,0.689709237273,2.9579281407260325
"O=C(c1cc(-c2ccco2)[nH]n1)N1CCN(c2ncccn2)CC1
",1.4221,0.7914319721430001,2.430047755235956
"Cn1ccnc1-c1cn(Cc2ccc(S(N)(=O)=O)cc2)nn1
",0.3743,0.763994509921,2.414834275300901
"C[C@H]1CCC[C@@H](NC(=O)Nc2cccc(N3CCNC3=O)c2)C1
",2.9164,0.795059187076,2.9558573144737856
"CN(Cc1ncnn1C)C(=O)c1ccccc1OCC(N)=O
",-0.0486,0.8295872616859999,2.3024136472245864
"CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cc(Cl)ccc4C)ccn23)cc1
",4.21572,0.29493445191100004,2.4470327245814167
"O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1cc(Cl)ccn1
",3.7875,0.8842196521369999,3.212616066490998
"C/C=C/C=C/C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",0.3058,0.5895695364329999,4.095862676015729
"COC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1
",2.2299,0.8333797589149999,1.7706366973552468
"COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)[C@H]3CCCCN43)CC2)cc1
",2.9929,0.735921591294,2.714149595923992
"O=C(NCC(F)(F)F)N[C@H]1CCN(C(=O)CCc2ccccc2)C1
",2.0816,0.8635716475030001,2.5496272641171838
"NC(=O)N1CCC(N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1
",1.7171,0.8738289006540001,2.9253478152078856
"O=C(Nc1c[nH]nc1-c1ccccn1)N1CCN(C(=O)c2ccoc2)CC1
",2.0546,0.741011028238,2.746590226687097
"C[C@H](CCN1CCOCC1)[NH2+][C@H]1CCc2cc(Br)ccc2C1
",1.9806,0.8659345357680001,3.9207001425678283
"CC1(C)CCC[C@H]1NC(=O)C[C@@H]1C[NH2+]CCO1
",0.0336,0.7530714253190001,4.6380815883754725
"CC(=O)Nc1cccc(NC(=O)Cc2ccc(C)c(O)c2)c1
",2.84022,0.806101127754,1.8043266358752827
"O=C(CNC(=O)c1ccc(Oc2nccs2)cc1)NC1CC1
",1.9438,0.8579446009939999,2.154932148395547
"O=C(c1ccc(N2CCCC2)c(F)c1)N1CCN(CC(F)F)CC1
",2.4488,0.8413603875650001,2.157073527971919
"CC(C)Cc1cc(C(=O)NCCN2C(=O)CSC2=O)[nH]n1
",1.0334,0.829412919543,2.7726842039865467
"c1ccn2cc(C[NH+](CC3CC[NH2+]CC3)C3CC3)nc2c1
",-0.145,0.813527935329,5.081991356363934
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[NH+](C)Cc1ccc(F)c(F)c1
",2.3382,0.849987727113,3.7296483128473046
"CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1
",2.0772,0.469530713537,3.3590494252964334
"COc1ccc2nc(Nc3nccc(-c4cn(C)nc4C)n3)nc(C)c2c1
",3.18934,0.587979832216,2.523941546253605
"C[NH2+]Cc1ncoc1-c1ccc(C(F)(F)F)cc1
",2.0536,0.918226368238,3.3134049644534533
"CC(C)(C)c1ccc(/C=C/C(=O)NCC2CC2)cc1
",3.5235,0.802503508218,1.9952637364239256
"O=C(N/N=C/c1cc(Br)ccc1O)[C@@H]1C=C(c2ccccc2)N=N1
",3.4803,0.610055272645,3.3420723297588752
"O=C(Cc1ccccc1)Nc1cc(-n2cnnn2)ccc1N1CCCC1
",2.4437,0.7661230258149999,2.119352766186936
"C[C@H](CNS(=O)(=O)c1cccc(C(N)=O)c1)c1ccsc1
",1.929,0.855540419241,2.6807657894947643
"COc1ccc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2C(N)=O)cc1
",3.5668,0.7489908732439999,2.3403722385457417
"COC(=O)c1cc(Sc2ccc(O)cc2)ccc1[N+](=O)[O-]
",3.2382,0.521218578925,2.148411259689464
"C[C@H](NC(=O)C[C@H](O)c1ccccc1)C(=O)N1CCCC[C@@H]1C
",2.0158,0.8767377581550001,3.0195425494279364
"CN(Cc1ccco1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O
",2.8584,0.6731924083840001,2.7636989492886137
"O=C(NCc1cccc(OCC(F)F)n1)c1c[nH]c2ccccc12
",3.1368,0.719312093119,2.3639003625184465
"CCCCn1nc(C)c(C(=O)N[C@H](C)Cc2ccco2)c1Cl
",3.59902,0.825288977697,2.7999724558488657
"O=C(NCCc1cccs1)NNC(=O)[C@@H]1CCOc2ccccc21
",2.1873,0.745601126181,2.8550055452390466
"Cc1cc(C(=O)N2CCOC[C@@H]2C)sc1C#CCO
",1.26122,0.796668016373,3.46545099847871
"CNS(=O)(=O)CC(=O)N(C)[C@@H](C)Cc1ccccc1OC
",0.6338,0.815625162918,2.8593249880548246
"CN1CCCc2cc(NC(=O)C3CCN(c4ncccn4)CC3)ccc21
",2.7141,0.916903391193,2.2261645097065745
"Cc1ccnc(NC(=O)CN(C)c2cc(C)c3ccccc3[nH+]2)c1
",2.74064,0.799460845299,3.1737477361167152
"O=C(CSc1cccc[n+]1[O-])Nc1cccc(Cl)c1Cl
",3.3576,0.521575632502,2.337041894292538
"COc1ccc(O[C@@H]2CCCCC[C@@H]2[NH3+])cc1
",2.0172,0.820092514388,3.2537735624728055
"CCN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)C[NH3+]
",0.8664,0.849457321154,3.3339810320108687
"Cc1nc(C[NH+]2CCC[C@H]2[C@@H]2CCCCC2=O)cs1
",1.75812,0.921473108955,4.761940120328269
"COc1ccccc1[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccoc1)C(C)(C)C
",3.3101,0.815457785424,3.097462169346356
"c1ccc(-c2cc(CSC[C@H]3CCCO3)on2)cc1
",3.7538,0.80782988267,2.7340086946058197
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1C[C@H](C)NC(=O)c2ccc(F)cc21
",3.4027199999999995,0.8825218845299999,3.4882649252960563
"COCCNC(=O)C[NH+](C)Cc1ccc(C)cc1C
",0.08073999999999999,0.7044769051719999,3.5964478724320426
"C[C@H]1c2ccsc2CCN1CC1=NC(=O)C2=C(c3ccccc3)CSC2=N1
",4.205,0.753763035284,3.7268973871877598
"Cc1nnc2n1CCC[C@@H]2NC(=O)Nc1ccc(Cl)c(Cl)c1
",3.54992,0.857273584312,2.8178591824485477
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
",3.4432,0.819800244859,2.3329487850075328
"Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccccc1
",2.6801,0.357376794797,2.4109651995564416
"C[C@@H]1C[C@H](N(C)Cc2ccc(F)cc2OC(F)(F)F)CC[NH+]1C
",2.2217,0.852313001108,4.406391324241832
"O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)C2(CCCCC2)O1
",3.6536,0.804979572016,3.2320405315016565
"CC[C@H]([NH2+]C)c1nc(CCC(F)(F)F)no1
",1.2088,0.848595218962,4.2718837466254715
"Cc1ccc(CN(C)C(=O)Cn2ccc(C(F)(F)F)n2)s1
",2.93042,0.8617095537039999,2.5415197337924926
"CC(=O)N1CCc2cc(C(=O)N3CCNC(=O)[C@H]3C(C)C)ccc21
",1.1922,0.8969343569939999,2.9363547560282584
"COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2C(=O)Nc2cccc(C)c2)c1
",3.64722,0.804213458156,2.380176438366832
"CC1(C)C(Cn2c(N)[nH+]c3ccc(F)cc32)C1(C)C
",2.8589,0.881744182592,3.9140714050629786
"CCC[C@]1(O)C[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1C
",3.6034,0.866796542086,4.18325208666986
"CCNC(=O)Cn1cnc(CC[NH3+])c1
",-1.1964,0.655984143226,3.358224964390363
"CCOc1ccc(S(=O)(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)cc1
",1.7183,0.833898456144,3.2151480158631784
"C[C@@H]1C[NH+](C[C@@H](C[NH3+])c2ccccc2)C[C@H]1C
",0.1828,0.763925351634,5.0840679159869655
"C[C@H]([NH3+])CCCCN1CC(=O)N2CCCC[C@@H]2C1=O
",0.0104,0.734114569716,3.6948304776356315
"CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2c2nc(C3CC3)no2)cc1
",4.6135,0.834658335889,2.782431822764474
"CCn1cc[nH+]c1-c1cccc(NC(=O)c2ncccc2C(F)(F)F)c1
",3.6552,0.750486199594,3.2147487729199313
"O=C(C[NH+]1CCC(OC[C@@H]2CCCO2)CC1)Nc1cccnc1Cl
",0.9164,0.7566716386660001,4.0063171935906965
"CCc1nn(C)cc1C(=O)OCc1cc([N+](=O)[O-])ccc1Cl
",2.9011,0.4754121701,2.4362425879559884
"CCC[NH+]1CCC(N(CC2CC[NH2+]CC2)C(C)C)CC1
",0.1275,0.7300583802509999,5.067430775148523
"Cc1noc(C)c1[C@H](C)N1C[C@@H](O)CC1=O
",0.94564,0.823568625705,3.640757511400244
"C[C@@H]1CCC[C@H](C[NH2+]C[C@@H]2CN(C3CC3)CCO2)C1
",1.2393,0.821512072446,4.370124176272325
"Cc1ccc(-c2noc([C@H]3[C@@H]4C[C@@H]5OC(=O)[C@H]3[C@@H]5C4)n2)cc1S(=O)(=O)N1CCOCC1
",1.73092,0.659378575968,4.66599648940663
"O=C1NC[C@H](c2ccc(Cl)cc2)Cc2[nH]c(-c3nnc4n3CCC4)nc21
",2.3375,0.7270926643150001,3.388366568480185
"Cc1ccc(SCC(F)(F)F)c(NC(=O)N(C)CCC#N)c1
",4.0268,0.799217499093,2.602293370224567
"CCS(=O)(=O)c1cccc(-c2nc(CCOC)no2)c1
",1.7191,0.813167550166,2.295285850336493
"COc1ccc(C)cc1NC(=O)COc1ccc(Cl)c(Cl)c1
",4.32792,0.844673923961,1.6994613143115984
"CCc1noc(CC)c1CC(=O)Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1
",3.6629,0.753932450114,3.2605557910502614
"COc1ccccc1-c1nnc(C2CCN(C(=O)NC(C)(C)C)CC2)s1
",3.9012,0.8555265191979999,2.376933177556392
"CCN(Cc1cccc(Cl)c1)C(=O)c1cn(CC(N)=O)nn1
",1.0791,0.872464714876,2.293688300440225
"Cc1cc(F)cc(NC(=O)c2csc(C#CCN)c2)c1
",2.75812,0.830292507526,2.6043962898969326
"O=C(Nc1ccc(F)cc1)C(=O)N1C[C@H]2CCCC[C@H]2C1
",2.4128,0.807602632586,2.7935461269670867
"CCCc1noc(C[NH+]2CCC(NC(=O)c3ccc(F)cc3)CC2)n1
",1.1385,0.832449266789,3.326739697715104
"Cc1nnc(NC(=O)CCc2ncc(-c3ccccc3F)o2)s1
",3.21192,0.7639221456980001,2.2753418708759323
"Cc1ccc2c(c1)[C@H]([NH2+]C[C@@](C)(O)C[NH+](C)C)CC2
",-0.55878,0.6824273789730001,5.061918018106772
"CC(C)[C@H](NC(=O)Cc1ccc(F)cc1F)c1ccccn1
",3.4158,0.900768555541,2.610502594562609
"O=S(=O)(Cc1ccccc1)/N=C(\[O-])CCOc1ccccc1
",1.7443,0.579609043376,2.5060574231208217
"Cc1nc(N[C@@H](C(=O)[O-])C(C)C)c2c3c(sc2n1)CCCC3
",2.06492,0.937560600137,3.3318622414730754
"Cc1cc(C[NH+]2C[C@H](C)CC[C@@H]2C)ccc1-n1cncn1
",1.77902,0.939536746441,4.48300591611704
"C[C@H](NC(=O)CCCn1ccnn1)c1cccc(Cl)c1Cl
",3.2425,0.8718035196170001,2.8122053614949447
"CCN(Cc1ccoc1)C(=O)NC[C@@H](OC)c1ccccc1
",3.1988,0.841520796934,2.848887966567654
"C[C@@H](C(=O)NCC1CCCCC1)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",0.2609,0.77954983887,3.924965243635304
"Cc1ccc(CC(=O)NCc2ccc(OC[C@@H]3CCCO3)cc2)cc1
",3.41172,0.823818084597,2.284249565262492
"CCN(CC)S(=O)(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
",3.5302,0.52509702819,2.3700444087007124
"O=C(/C=C/c1ccccc1)N(Cc1cccnc1)C[C@@H]1CCCO1
",3.3026,0.7530669296960001,2.6111852790263868
"Cc1ccc(-c2nn(C[NH+]3CCOCC[C@H]3C)c(=S)[nH]2)cc1
",1.56731,0.852070454552,4.528992347238158
"Cc1cccc(C(=O)N2CCN(Cc3cc(=O)c4c(C)cc(C)cc4[nH]3)CC2)c1
",3.41136,0.731790406427,2.327360043472444
"N#CC1=C(N)N(Nc2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
",3.722080000000001,0.573785911227,3.0963295018475945
"O=C(OCc1nncn1C1CC1)[C@H]1C[C@@H]1c1cccc2ccccc12
",3.6131,0.652298031731,3.2175194434491785
"COC[C@@H]1CCCN(C(=O)C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1
",1.2172,0.8017479713779999,3.0866592844715663
"CCC(CC)(Cc1nc2ccccc2s1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",3.2907,0.7410088584540001,3.269222944998405
"CC[NH+](C)Cc1cccc(CNC(=O)NCc2ccncc2)c1
",1.1156,0.7265517709,3.317199487249836
"O=C(NCCc1ccccc1)C1CCN(C(=O)c2cc3oc(-c4ccccc4)cc3[nH]2)CC1
",4.6389999999999985,0.43733435177,2.2965680874282555
"CCn1cnc2cc(NCc3ccc(Br)cc3)ccc21
",4.4308,0.733872254965,2.0146179174073517
"CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
",3.82172,0.454289866977,2.167377742034045
"Cc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)c(Cl)c1
",4.00282,0.546439181886,2.1140788908165096
"C/C=C/C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
",1.6526,0.380247879789,2.048590067784872
"N#Cc1ccccc1C(=O)O[C@H]1CCSC1
",2.22058,0.736796522051,2.9527465295452835
"C[C@@H](NC(=O)c1nc(-c2cnccn2)no1)c1ccccc1
",2.0176,0.794914533116,2.6733771492599607
"CC(C)(C)c1cc(=O)[nH]c(N2CCCC2)n1
",1.6676,0.790853375125,2.5822739998238564
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)CC(=O)Nc1ccc(Cl)cc1
",1.9253,0.735669933648,3.8830472121892408
"Cc1n[nH]c(C)c1CCOC(=O)C1C[C@H](C)O[C@H](C)C1
",2.31584,0.860884315747,3.624439419747637
"Cc1cc([C@H](C)NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(C)o1
",2.92024,0.8367986552910001,3.1132092844715675
"COc1ccccc1/C=C/C[NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1
",1.6712,0.906623120222,3.842492506290226
"Cc1cc(=O)n2nc(N3CCCC3)nc2[nH]1
",0.32621999999999995,0.767191883981,2.874392956953683
"O=C(Cn1cccn1)Nc1ccc(N2CCCS2(=O)=O)cc1
",1.0617,0.925125031257,2.335077203340603
"C[C@@H]1CCCC[NH+]1C[C@@H]1CCCN(CC(=O)N2CCc3ccccc3C2)C1
",1.7406,0.881077579922,4.120797147493681
"CN1C(=O)N/C(=C\c2ccccc2)C1=O
",1.2091,0.556000983987,2.109792459463259
"COc1cc([C@H](C)[NH2+][C@H]2c3ccccc3C[C@H]2C)cc(OC)c1OC
",3.2703,0.861603726891,3.8625121032900847
"CCN(Cc1ccnc(/C(N)=N/O)c1)Cc1ccccn1
",1.5932,0.367323875798,2.503532081970631
"CCCNC(=O)c1sc(C)nc1C
",1.89974,0.810563759324,1.9831922774813544
"O=C1CN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C5CCCCCC5)C(=O)[C@@H]24)O3)CCN1
",0.4496,0.574874934517,5.074191486124418
"O=S(=O)(N1CCOCC1)N1CCC[C@@H]1Cn1ccnc1
",-0.0755,0.803763299078,3.0757904843479302
"COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
",1.2045,0.609104559437,4.0674542463772925
"CN(C(=O)CCCn1ccnn1)[C@H](c1ccc(Cl)cc1)C(F)(F)F
",3.4737,0.774918756811,3.1668030077765112
"C/C(CCc1ccccc1)=N\NC(=O)C(=O)Nc1ccc(C)cc1
",3.05842,0.49834024796,1.943148414849748
"CN1CCO[C@H](C(=O)N2C[C@H]3CCCC[C@H]3C2)C1
",0.9656,0.7069186365729999,3.4695689051087384
"COc1ccc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)o1
",1.9375,0.878193454064,3.5602386925050986
"O=C(Cc1c[nH]c2ccccc12)Nc1nc(Cc2nc(-c3cccs3)no2)cs1
",4.5079,0.402130736902,2.5006697515748915
"Cc1ccc(C(=O)/N=C(/NCc2cccnc2)Nc2ccc(Br)cc2)cc1
",4.5506199999999986,0.456466649445,2.2164046600628726
"CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccn1
",3.7703,0.646571504634,2.655506580156929
"O=C(NCc1ccnc(OCC(F)F)c1)N[C@@H]1CCCC[C@H]1CO
",2.0758,0.71077565303,3.2983090661810444
"CN(C)C(=O)c1cc2c(s1)CC[C@@H](C(=O)NCCc1ccccc1)C2
",2.9137,0.887814026417,2.66254780655429
"Cc1ccc(NC(=O)C[NH2+]CC2(C)COC2)cc1
",0.53342,0.815472620104,3.173802502914992
"CCCn1ncc(C(=O)N2CCCC[C@@H]2CCn2cccn2)c1C
",2.88302,0.812174560545,2.9505291859461664
"C[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)[C@@H]2CCCC[C@H]12
",3.4968,0.6999994570370001,3.301231785148532
"COc1cccc(CNc2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)c1
",3.79712,0.672975126737,1.9810842035962624
"N#CNC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",-0.22552,0.344774651782,4.301542256543744
"CC(=O)NCCNc1cc(C)nc(-c2cccnc2)n1
",1.39502,0.811861892176,2.217217009966337
"C[C@H]([NH2+][C@@H]1CCSc2ccc(F)cc21)c1ccoc1
",3.2802,0.917683022375,4.336910261248246
"C[NH+]1CCC(NC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2[O-])CC1
",0.3716,0.8405010739769999,3.8252679510021217
"CCN(C)S(=O)(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
",1.8476,0.898837914683,2.472598867338436
"COc1ccc(-c2n[nH]c(/N=C(\[O-])CN3CCCCCCC3=O)n2)cc1
",1.6633,0.6529709024600001,2.9381174894636612
"Cc1cccc(Nc2ccccc2C(=O)NC2=NCCS2)c1C
",3.87964,0.871094159234,2.2486166960507568
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2cccc3[nH]ccc23)C1
",3.3249,0.8602264768100001,2.883108834802566
"COc1cccc2c(C)cc3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)n3c12
",4.13292,0.358589366219,2.3594657069463363
"Cc1occc1C(=O)OC[C@@H]1CCCCO1
",2.31392,0.740198644975,2.678451211819532
"Cc1ccc(-c2cnc(CCC(=O)Oc3ccccc3F)o2)cc1
",4.3273199999999985,0.495914810876,2.0622749444582453
"Nc1ncc(-c2ccncc2)s1
",1.7873,0.727220510979,2.3507846383309143
"C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N(C)Cc1ccccc1)C2=O
",3.3472,0.626701352438,3.090913843364624
"CCC[C@@H](C(=O)Nc1nn(-c2ccccc2Cl)cc1C)[NH+](C)C
",2.08582,0.852524199628,3.7553021845525336
"C[C@H](CC#N)[NH+](C)CC1(CS)CCCC1
",1.29348,0.6886269312919999,5.042657107515193
"C#CCN1CCN([C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)CC1
",2.8099,0.8070479620919999,3.0146069888466136
"CCOC(=O)CN(CC)C(=O)[C@@H]1C[C@@H]1c1ccc(C)s1
",2.57162,0.7560903734469999,3.2393519382899907
"Cc1csc(C[S@@](=O)[C@@H](C)C(=O)NCCC(C)C)n1
",2.25102,0.842094163081,3.515918192140882
"C[NH+](C)[C@H](CNC(=O)N1CCC[C@H]1Cc1cccc(F)c1)c1ccco1
",2.021,0.8321820657950001,3.854055176871759
"C[C@H]1CCCC2=[NH+][C@H](C[C@@H](C)c3ccccc3)C(=[NH2+])N21
",0.0735,0.824785644363,4.681864447351613
"CCc1ccsc1CNC(=O)c1cccc(C(=O)NC)c1
",2.6001,0.8892476071940001,2.1885048981375146
"Cc1cc(-c2csc(NC(=O)[C@@H]3CCCCN3C(=O)c3ccco3)n2)c(C)o1
",4.24634,0.6799736306309999,2.9060200386589443
"CCCCO[C@@H]1C[C@H](NC(=O)c2occc2Br)C1(C)C
",3.7557,0.776436916289,3.5325001900382427
"C[C@@H](CCc1ccccc1)NC(=O)c1nc2ccccc2c(=O)[nH]1
",2.6742,0.755437318362,2.508714470227103
"Cc1cccc(C2=CCN(C(=O)NCCCNC(=O)C(C)C)CC2)c1
",2.95602,0.772911829151,2.318211016396424
"CCOC(=O)c1nc(Nc2cccc(C(=O)[O-])c2)c2ccccc2n1
",1.9136,0.7138911786839999,2.4691827638039445
"N#Cc1ccc(/C([O-])=N/S(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",1.93288,0.6343039174180001,2.7262298628135486
"CN(C(=O)c1cc(N2CCCC2=O)ccc1Cl)c1cccc(F)c1
",3.8825,0.818323298713,2.156896409041684
"CC(C)[C@]1(C)CC(=O)N([C@H](C)c2ccc(N)cc2)C1=O
",2.7510000000000003,0.6769694780650001,3.3417867344372407
"CC(=O)Nc1ccc(C(=O)N[C@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)cc1
",2.0565,0.7723594860799999,3.7710109737681305
"O=S1(=O)C[C@@H](O)[C@H](/N=C/c2ccoc2)C1
",-0.1436,0.738144646312,4.167370240723449
"CC(=O)N1c2ccc(Br)cc2[C@@](C)(Br)[C@H](Br)C1(C)C
",4.9678,0.486411878652,3.867501293073564
"CCC[NH2+]Cc1ccc(OCCC)c(Br)c1
",2.7113,0.763065639385,3.2460284753483317
"CCN(CC(C)(C)O)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl
",3.0629,0.896140202808,3.177165737823791
"CCOc1ccccc1C(=O)NCCS(=O)(=O)/N=c1/cccc[nH]1
",1.0739,0.7911990727689999,2.7853671931302912
"Cc1ccc(N)c(SCC(=O)N(C)c2ccccc2)c1
",3.33232,0.679853090775,2.067165520666162
"COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1OC
",4.3997,0.567552338547,2.6193833479483293
"COc1cccc(C2(CNC(=O)c3ccc(OC)nn3)CCCC2)c1
",2.7356,0.8699863887549999,2.3919108515612586
"COc1ccc(C(=O)N/N=C(/C)c2ccc(Br)cc2)cc1Br
",4.3742,0.5587386867230001,1.9486852739585103
"CSc1ccc(Cl)c(C(=O)OCc2ccc(Cl)nc2)c1
",4.4673,0.451173716244,2.134930081105724
"Cc1ccc(NC(=O)NC(=O)CSC(=S)N2CCCC2)c(C)c1
",3.06544,0.810067762235,2.2369916960507563
"O=C(NNC(=O)[C@@H]1COc2ccccc2O1)C1C2CC3CC(C2)CC1C3
",2.0461,0.7990791427339999,4.1226394084920015
"C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1
",0.6498,0.717289084422,3.9145046665821943
"COc1cc(C(=O)N2C[C@H](C)OCC2(C)C)sc1Br
",3.1587,0.812706268586,3.6190841411407075
"C[C@H](S[C@@H]1N=Nc2nc3ccccc3n21)C(=O)Nc1ccccc1
",4.3501,0.736789670097,3.400549706129331
"O=C(N/N=C\c1ccco1)C(=O)N/N=C\c1ccco1
",0.473,0.489387599132,2.5479502781500583
"Fc1cccnc1N1CCN(Cc2ccncc2Cl)CC1
",2.5913,0.8700634221600001,2.156560139978197
"CCn1ccnc(Nc2cccc(CN(C)C(C)=O)c2)c1=O
",1.9851,0.921499922565,2.307548073454095
"CC(C)[C@@]1(C)CC(=O)NC(=O)[C@H]1c1cccc(Br)c1
",3.2415,0.8355722045199999,3.4727181921408823
"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1
",1.7957,0.578147690347,4.077653903355143
"C[C@H]1Oc2ccc(NC(=O)CCN3CCSC3=O)cc2NC1=O
",1.9034,0.882705760691,2.972848997739346
"O=C(c1cnccn1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
",0.6711,0.7593222598430001,2.3100740238766164
"CC(C)NC(=O)C[C@H](C[NH3+])[NH+]1CCC(C)(C)CC1
",-0.7835,0.621475466897,4.969290612295888
"COC(=O)C[C@@H](NC(=O)[C@@H]1CCCc2ccccc21)C1CC1
",2.5644,0.848612049548,3.049171645359392
"CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C
",0.68972,0.7777120551719999,2.4326388723145134
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccccc3)CN(C(=O)c3cccc(F)c3)C2)C1
",3.8733,0.607487448709,3.207258606188777
"COc1ccc(-n2nnc(N)c2C(C)C)cc1C
",2.28992,0.903557167539,2.4443115013451333
"CCSc1cncc(Sc2nnc([C@@H]3CCC[NH2+]C3)n2C2CC2)n1
",2.107,0.795768720282,4.296477193590697
"CC1CCC(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)CC1
",4.3202,0.722358690969,2.7149664952948447
"CC[C@@H]([NH3+])[C@H](c1cccc(Br)c1)n1ccnc1C#N
",2.12718,0.940909510679,4.144689403615313
"Cc1cc(NC(=O)C(=O)NCc2ccc(Cl)cc2)n(-c2nc(C)c(C)c(=O)[nH]2)n1
",1.78916,0.5656797965479999,2.5887714599827643
"CC(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)c1
",4.1804,0.567344161637,2.577170646604729
"O=C(NC1CC1)c1ccc(/C=C\C([O-])=N\S(=O)(=O)/C=C\c2ccccc2)cc1
",2.3515,0.575140956673,2.7447199107775617
"Cc1cccc(-c2noc(CNc3ccc(C(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)c1
",3.90652,0.669168251421,2.9818753764824106
"CC[C@@H](O)CN1CCN(C(=O)[C@@H](C(C)C)[NH+]2CCCC2)CC1
",-0.3952,0.727990090183,4.345268297517386
"CCOC[C@H]1CC[NH+]([C@@H](C)c2nnc(-c3ccc(C)cc3)o2)C1
",2.04732,0.890135128719,4.31476619453283
"CCn1c(S[C@H](C)C(=O)NCc2cccs2)nc2ccsc2c1=O
",3.3364,0.517348659669,2.8563661916514587
"C=C(C)C[NH+]1CCC(N[C@@H](C)c2nc3c(s2)CCCC3)CC1
",2.2959,0.816758473493,4.453863790743479
"CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1
",3.5116,0.750393366685,2.688528235816785
"COC(=O)c1cc(NC(=O)C2CCCC2)cc(C(=O)OC)c1
",2.3885,0.864124787321,1.8689178086369476
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Cn2nc(-c3ccccc3)ccc2=O)C1
",0.0921,0.8319094291920001,3.6828646311189264
"NC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2
",0.1516,0.754038010474,4.665382575880023
"CC(=O)Nc1ccccc1[C@@H]([NH3+])CO
",-0.0797,0.649717517629,3.21232009385846
"COc1ccc(-c2nn(C[NH+]3CCc4cc(OC)c(OC)cc4C3)c(=S)[nH]2)cc1
",2.23219,0.608542815041,3.932460485489704
"Cc1ccc([C@H](Nc2ccc(Cl)c(Br)c2)C(=O)[O-])s1
",3.37552,0.892763696179,3.3018310085267157
"[NH3+]Cc1ccc(Oc2cccc(F)c2)cc1
",2.3599,0.8438940764020001,2.3089401141443187
"CNC(=O)NC(=O)CC[NH+]1CC[C@H](C(=O)[O-])[C@H]1C
",-3.1247,0.5130600618360001,5.1736119524460165
"c1cc(C[NH2+]Cc2ccc(-n3cccn3)cc2)cc(Cn2cncn2)c1
",1.7757,0.559217705741,3.046422388871944
"Cc1cc(Cl)ccc1OC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1
",3.86372,0.780178314303,2.4494198784703367
"C[C@@H]([NH+](C)Cc1cnc(-c2ccccn2)s1)C1(C)CC1
",2.4084,0.915736790872,4.281546049179101
"Cc1c(C(=O)OCC(=O)Nc2ccccc2C(N)=O)oc2ccccc12
",2.63562,0.6834044187299999,1.9843112597481716
"Cc1ccc(NC(=O)c2c(C)oc3c2C2=NCC[N+]2=CN3)cc1
",2.37524,0.8373970714929999,3.4767831296171896
"C[C@@H]1CN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CCO1
",2.361,0.8504153340549999,2.770302430093324
"Cc1ccc2c(c1)CCN2C(=O)N[C@H](C)CC1CC1
",3.25572,0.8720330085770001,2.6630898954308133
"CC(C)COc1cncc(N2CCC(C(=O)N3CCCC3)CC2)n1
",2.3502,0.8290782991140001,2.378926449474968
"CC(=O)NCCc1ccc(C(=O)[C@H](C)Sc2ccc(Cl)nn2)cc1
",3.1721,0.5952839725600001,2.7215778955752783
"Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c12
",4.42822,0.459693621409,2.3591757521952044
"COc1ccc(N2CCN(S(=O)(=O)[C@H]3C=NC([C@H]4NN=C(c5ccccc5)O4)=C3)CC2)cc1
",1.7916,0.701060551179,3.935161340394576
"C[NH+]1CCN(n2ccc3c(cnc4nc(-c5ccncc5)nn43)c2=O)CC1
",-1.0325,0.5151930849149999,3.814652738858468
"CCCNC(=S)NC(=O)c1cc(OC)cc(OC)c1
",1.7181,0.811585832824,1.955914032281914
"Cc1cc(C(=O)N(C)C2CCCCC2)c2cnn(-c3ccccc3F)c2n1
",4.27272,0.667035728533,2.3501273604394197
"CS[C@@H](C)c1cccc(NC(=O)NCc2nc3ccccc3n2C)c1
",4.319,0.687510519376,2.7114032778435617
"O=C1CCN(C(=O)c2ccccc2)c2ccccc2N1C[C@@H]1CC1(Cl)Cl
",4.2639,0.7063761877470001,2.8479943095927123
"Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C
",5.25122,0.447266038861,2.9248976248808365
"O=C(Nc1ccc(F)cc1OCC(F)F)c1ccncc1Cl
",3.7703,0.880718674955,2.243211125156492
"CN(C[C@@H]1CCC[NH+]1C)C(=O)c1ccc(Br)cn1
",0.5932,0.903761149975,4.4298165479114475
"C[C@H]1CCC[C@@H]1NC(=O)Nc1ccc2c(c1)COC2
",3.0269,0.8489965819670001,2.9663097018076865
"C[NH2+]C[C@H](C)C(=O)NCCCc1ccccc1
",0.5647,0.6795429259460001,3.1302013835291462
"Cc1c(F)cccc1-n1nnc(C(=O)NCc2ccccn2)c1C
",2.34824,0.799827191289,2.261123301727574
"O=C(NNC(=O)C1CC1)c1sccc1-c1ccccc1
",2.5861,0.849911575871,1.9919085079420464
"Cc1ccccc1[C@@H](C)CC(=O)N1CCCC1
",3.11102,0.772372925431,2.3103302296829935
"[NH3+][C@H]1CCc2[nH]c3ccc(O)cc3c2C1
",0.9727,0.595164518128,3.6715703578806975
"CC(C)(c1ccccc1)c1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CCCCN3C2=O)cc1
",3.5689,0.676013763824,3.1020481681792718
"CN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCc1ccccc1
",4.3649,0.426884243215,3.422464950360069
"C[NH2+]C[C@@]1(CN2CC[NH+]3CCC[C@@H]3C2)CCOC1
",-2.0508,0.64381137947,6.0248067637667715
"CCCCC[C@@H](C)Nc1ccc(C(=O)N(C)C)cn1
",3.1641,0.7577201361579999,2.540156748171686
"COc1ccc(C[C@H](N)C(C)(C)[NH+](C)C)cc1Br
",1.2506,0.868348429833,3.6832078586134016
"Cc1cc[n+](C2=C(Nc3ccc(C)cc3C)C(=O)c3ccccc3C2=O)cc1
",4.25926,0.673562521401,2.5858414297649013
"COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CN3CCCCC3=O)C2)CC1
",0.4036,0.7730816003350001,3.7383447429148435
"CC(C)N(C)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccc[nH]1)C2
",2.2421,0.9097554006,2.4982733097552376
"NC(=O)NC[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1O
",1.7086,0.7988152145849999,2.6320106170809723
"Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
",3.73034,0.86378447604,1.8425588888314144
"COc1ccc(C(=O)N(C)Cc2ccccn2)cc1-c1ccccn1
",3.4244,0.703002121529,2.0316416207920263
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1nc(C2CC2)n2ccccc12
",1.9377,0.941072082119,3.3006140131655783
"COc1cc(C(=O)NC(=S)Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC
",4.2551,0.625085826886,2.106319196939284
"COc1cc(C[NH+]2C[C@@H](C)[C@H]2c2ccccc2)cc(Cl)c1OCC(N)=O
",1.9886,0.78146025751,4.067567138151693
"CC(C)[C@@H](CO)NC(=O)c1cccc(C(F)(F)F)c1
",2.4521,0.886032200747,2.4332612452131066
"C/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1)c1ccncc1
",1.86892,0.518331842699,2.017112439072614
"CC[NH2+][C@@]1(CO)CC[C@@H](n2cc(C(F)(F)F)cn2)C1
",0.9413,0.8737041399959999,4.723020089112688
"N#CCCCCO[C@@H]1CCC[C@H]([NH3+])C1
",1.24998,0.682136889825,4.08678770761167
"O=C(CNC(=O)c1ccc(-n2cccc2)cc1)Nc1cccc(F)c1
",2.9849,0.744180799454,1.903266620792026
"O=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCCCCCC1
",3.4881,0.7190901464180001,2.2915037809616368
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[NH+](C)CC2)c1
",0.7992199999999999,0.792536519217,3.0917987676750713
"Cc1cc(C)n([C@@H](C)C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)n1
",1.60934,0.943813749236,4.2653418686844535
"O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCCC1
",0.7584,0.829425640279,3.950501520891783
"C[C@@H]1CCC[C@@H](CC[NH2+][C@@H]2CCOC3(CCC3)C2)C1
",2.8679,0.825346588319,5.057632282156719
"O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCCC1
",2.3895,0.7885853476029999,2.21555883152722
"CC(C)CC(=O)N1CCC(CC(=O)N2CCn3nc(-c4ccccc4)nc3C2)CC1
",2.9621,0.753936118028,2.622630025582556
"CC[C@H](Nc1cc(C)cc(F)c1)c1cccc([N+](=O)[O-])c1
",4.6055199999999985,0.617027529078,2.5849336940040484
"O=C([O-])[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
",0.2157,0.778752888536,2.814710351052046
"CC(=O)N[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
",3.0425,0.376867107807,2.9639559221207605
"NC(=O)c1ccc(NC(=O)NCc2ccc3c(c2)CCC3)cc1
",2.5959,0.808605955052,1.8565565561906183
"C[C@@H](OC[C@@H](O)COc1ccc2nccnc2c1)c1ccc(Cl)cc1
",3.8007,0.6744090914540001,2.9574364350192517
"C[C@@H]1CN(CC2(CS)CCCC2)CC[NH+]1C
",0.6954,0.7051093614120001,5.015439443421711
"CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(Br)s1
",3.0878,0.6503947561469999,3.4768125010759348
"O=c1cc(CNc2cccc(F)c2)c2ccc(Br)cc2o1
",4.3067,0.6879849229449999,2.06986131273986
"COc1ccccc1NC(=O)[C@H](C)Sc1nncs1
",2.6660000000000004,0.8558529968590001,2.5304058605977233
"Cn1ncc([C@H](O)[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1N
",0.6391,0.865268964359,3.935749203010293
"c1ccc(-c2ncc(-c3nc(-c4cnccn4)no3)cn2)cc1
",2.6506,0.572142891956,2.3059758933751717
"CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(N3CCCC3)[nH+]c2)C1(C)C
",3.2778,0.852441193282,4.187706221816443
"O=C(c1cccs1)C1CCN(C(=O)c2[nH]nc(C3CC3)c2Cl)CC1
",3.7371,0.817160620454,2.7195979623610587
"CCCCNC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1
",0.652,0.830806092018,2.9044716204138066
"CC[C@H](O)[C@H](C)c1ncnc(OC)c1[N+](=O)[O-]
",1.2678,0.622400236283,3.6739821652985496
"Cc1[nH+]ccn1CC[NH+]1CC[C@]2(CCCN(CC3CCC3)C2=O)C1
",0.30812,0.847722528563,5.7104964082001475
"CCC(=O)Nc1cccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c1
",3.70782,0.863033446612,2.2598138735392794
"Cc1csc([C@H](C)NC(=O)NNC(=O)c2ccc(C)s2)n1
",2.52664,0.7575313245980001,2.9427684420146587
"Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(Cl)c(C)c3)[nH]n2)c(O)c1
",4.61326,0.613036369387,2.342178995373967
"c1ccc(-c2nc(CN3CC[NH2+]C4(CCCCC4)C3)co2)cc1
",2.4235,0.946568408775,3.758266255264429
"COc1cccc(OC)c1OC1CCN(Cc2cnc3c(C)cccn23)CC1
",3.70332,0.6334018167059999,2.458135749790868
"C[NH+]1CCCC[C@H]1CNC1=[NH+]CCCC1
",-1.6938,0.530401133354,6.052066744219951
"COc1ccccc1CNC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C
",0.7597,0.8770578874700001,4.172644505330643
"N#Cc1ccc(C(=O)N2CCC[C@H]2c2ccccn2)cc1
",2.93058,0.8401294688519999,2.4974417733187426
"Cc1cc(C)c2oc([C@H]3CCCC[C@H]3C(=O)[O-])nc2c1
",2.46834,0.841369706189,3.63823890632196
"Cc1nn(C)c2ncc(NC(=O)c3ccc(C(=O)OC(C)(C)C)cc3)cc12
",3.48432,0.7014601600300001,2.165089163501221
"C#CC[C@H](C)OC(=O)c1ccc(CCNC(N)=O)cc1
",1.466,0.614525378473,2.7400062788982087
"Cc1nc(C(=O)Nc2cc(F)ccc2OC[C@@H]2CCCO2)c(=O)[nH]c1C
",2.3359400000000003,0.853586633536,2.8828088512154735
"Cc1ccccc1COC1CCN(C(=O)NC[C@@H](C)Cn2cccn2)CC1
",3.21842,0.8015467494149999,2.879130216189333
"O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccccc1F
",5.3058,0.347544443197,2.050575910532213
"Cc1cc(=O)c(C(=O)N2C[C@@H](C)OC[C@@H]2c2ccccc2)c[nH]1
",2.28552,0.926901857873,3.3407441138282783
"CCN1CCN(C(=O)c2cc(-c3cccc(OC)c3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1
",2.55262,0.533292812576,3.0413653854569382
"COc1ccc(OCC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1
",4.28822,0.654876308586,2.1508420505088583
"COc1cc(-c2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1O
",3.4823,0.450773968805,2.3406772942354017
"CN1C(=O)C[C@@H](NC(=O)C2(C#N)CCCC2)[C@H]1c1ccc(Cl)cc1
",2.81198,0.909048192942,3.5144027617304467
"COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O
",5.1148,0.468055482432,3.4380845103262114
"C[NH+]1CCC[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)C1
",0.574,0.857932216477,4.286338238194282
"CCNC(=O)CN(C)c1cc(C)c(N)c(C(=O)OC)c1
",0.93612,0.6277750808770001,2.358003748947315
"CC[C@@H](NC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)OC
",0.4078,0.8285690797159999,2.5574979665676545
"C[S@](=O)c1ccc(NC(=O)N2CCC[C@H](O)C2)cc1F
",1.5517,0.878473551788,3.1725883019263565
"O=C1CCCC[C@@H]1[C@H]1CCCCN1C(=O)c1ccon1
",2.4286,0.831789974119,3.279123474340148
"C[C@H](c1ccccn1)N(C)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12
",1.0986,0.8290923614010001,3.5888245086636825
"C[C@H]1CCCC[NH+]1CCNC(=O)c1cccnc1
",0.2687,0.822339150269,4.159985684006123
"C[NH+]1CCN(c2cc(N3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
",2.3642,0.557412660742,3.4422551516193094
"O=C(N1CCN(c2ccccc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2
",3.4598,0.591478909177,3.465948334705645
"C[NH+](C)CCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCCO3
",2.6213,0.630527257686,3.1106800446626632
"CC(C)(C)c1ccc(C2(C(=O)OC[C@@H]3CCC(=O)N3)CC2)cc1
",2.8375,0.863249962648,2.9966955911459396
"CCc1nn(C)cc1/C=C/C(=O)c1ccc(Cl)cc1Cl
",4.1854,0.602321319217,2.5317890821047246
"Cc1c(C(=O)COc2ccc(C(C)C)cc2)c([O-])n(Cc2ccccc2)c(=O)c1C#N
",3.5354,0.5373417814670001,2.6026117536918427
"C[C@H]1CN(c2nc(Br)cs2)[C@H](C)CO1
",2.5192,0.787234677324,3.753189305244806
"Cn1nnc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21
",0.9931,0.520500651736,2.3947877746381803
"Cc1cc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCCC2)c2c(=O)[nH]c(=O)n(C)c2n1
",0.47012,0.567868618825,3.8285380682280503
"COc1ccnc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1
",2.19272,0.758304680194,2.54526447365755
"C[C@H]1CCCC[C@H]1CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
",3.1128,0.900038092616,3.613551654508752
"O=C([O-])CNC(=O)/C=C/c1cccs1
",-0.3726,0.714315204517,2.9192521833252734
"COc1ccc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1
",3.9764,0.4989439123210001,2.2358750714962525
"FC(F)(F)COc1ccc(-c2nnc([S-])n2-c2ccc(Cl)cc2)cn1
",3.8296,0.6189216662789999,2.869503543868952
"CO[C@@H]1CCC[C@@H]1NC(=O)c1ccncc1C#CCO
",0.7227,0.810566893149,3.2989565610356664
"Cc1ccccc1[C@H]1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)C1
",3.02822,0.8512224888950001,2.390464692360583
"COc1c(Br)cc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1
",4.9657,0.6229369972869999,3.316373773068244
"CC(C)(C)NC(=O)N/N=C\c1[nH]ncc1Br
",1.6038,0.575415907027,3.1695177061175617
"COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1
",4.65262,0.7295534271170001,3.424500735579416
"C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NC[C@H]1CCCO1
",3.1173,0.74016138394,3.153061435019252
"Cc1oc(-c2ccccc2)nc1CC(=O)NCc1ccc(C[NH+](C)C)cc1
",2.15342,0.6777234313889999,2.758285002797063
"CCOc1ccc([C@@H](N)C(F)(F)C(F)F)cc1
",2.9855,0.8081509634990001,2.9207634989137614
"CCCCSc1nnc2c(n1)O[C@@H](CC)Nc1ccccc1-2
",3.9712,0.642038738155,3.2633098415676534
"C[C@@H]([NH2+][C@H]1C[C@@H]1C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
",2.4494,0.797278038072,4.270994402871628
"Cn1c(CN2CCN(C(=O)C3CCCC3)CC2)nc2cc(Cl)ccc21
",3.0611,0.8344227924359999,2.147597390022796
"COc1cccc(CCNC(=O)c2cc(=O)c(OC)co2)c1
",1.6295,0.8848073964480001,2.1152995358468054
"C[NH2+][C@@H]1[C@@H](CN2CCN(S(C)(=O)=O)CC2)CCCC1(C)C
",-0.0483,0.81424287138,3.991168596602715
"Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)NCC(C)(C)C
",2.23522,0.883041935378,2.515134202591417
"Cc1cc(N[C@H](C(=O)NC2CC2)c2ccccc2)ccc1C(=O)NC(C)C
",3.56502,0.6855015791619999,2.4998696481419955
"N#C[C@H]1CCC[C@H]1N1CCN(c2cccc[nH+]2)CC1
",1.31498,0.81128309811,4.3027360654440505
"Fc1ccc(Cl)cc1[S-]
",2.3849,0.527142158673,3.223428007225557
"CC[NH+](CC)[C@H](CNC1=NS(=O)(=O)c2ccccc21)c1ccsc1
",1.4526,0.823771876444,4.0711116667645815
"CC[C@H](C)Oc1cccc(NCc2c(C)nn(CC)c2C)c1
",4.30924,0.793741301849,2.6613906147391546
"Cc1cc([C@@H](C)NC(=O)c2nc[nH]n2)c(C)o1
",1.50554,0.8506731906399999,3.53799092935566
"C[NH2+][C@@H](C)c1nnc(-c2ccc(OC)c(O)c2)o1
",0.705,0.848696173302,3.519693266142043
"CCN(CC(F)(F)F)C(=O)c1cc(C)c(C#CCO)s1
",2.42472,0.871362703024,3.094310860703484
"COC(=O)c1cc(C(=O)Nc2cn(C)nc2-c2ccccc2)ccn1
",2.521,0.738871120518,2.1880765882893183
"CCN(c1cccc(C)c1)c1nc(Br)cs1
",4.37202,0.800555679842,2.5441084753483327
"O=C(NC[C@]1(O)CCOc2ccccc21)C1CCC1
",1.5730000000000002,0.875915763523,2.8679776554695184
"CONC(=O)COc1ccccc1OCC(F)(F)F
",1.6841,0.811476221099,2.1597666950038086
"CN(C)S(=O)(=O)c1ccc(SC[C@@H]2CCCO2)nc1
",1.6030000000000002,0.780122927692,2.8406550623393763
"CCCCNC(=O)c1cc([N+](=O)[O-])cnc1OC
",1.5283,0.475418488604,2.1353190366669548
"Cc1cccn2c(=O)c(C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)cnc12
",0.29192,0.84697141323,3.831022413370915
"O=C(Nc1ccc(F)c(F)c1F)c1cc2c(s1)CCC2
",3.9064,0.8090749299169999,2.2034759602266014
"CSc1nc([O-])nc(C)c1C(=O)N[C@H](C)[C@H](C)c1ccccc1
",2.50252,0.6722303218760001,3.60288348829996
"Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
",4.01106,0.660180770736,2.38243291833488
"Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)cccc1[N+](=O)[O-]
",3.92482,0.274978093574,2.207112613828917
"CCc1sc(C(=O)N(C)[C@@H]2CCCC[C@@H]2S(C)(=O)=O)cc1C
",3.04672,0.834559694057,3.5139911179589625
"CC[NH+](CC)[C@@H]1CCN(Cc2nnnn2-c2ccccc2)C1
",0.1613,0.847023323673,3.7280127261830383
"Cc1cnn(C[C@@H](C)NCc2ccc(C#N)cc2F)c1
",2.3806,0.909387318158,2.8943293058712367
"COc1ccc2c(Cn3nc(-c4ccco4)oc3=O)cc(=O)oc2c1
",2.2596,0.5263225742600001,2.483214697715104
"CC[C@@H](C)[C@@H](O)CSc1cccc(Br)c1
",3.9482,0.8000474819650001,3.069678120648402
"O=C(NCCN1CC[NH2+]CC1)N1CCCCCC1
",-0.5489999999999999,0.73979348816,3.186559983321377
"C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1
",1.6678,0.8192400175419999,3.6133242165982633
"COC(=O)C1CCN(C(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1
",0.5892,0.778133436523,4.050019880257409
"Cc1nc(-c2ccccc2)sc1COc1cccnc1Cl
",4.74592,0.6228832942679999,2.1585235699908067
"C[C@@H](c1ccccn1)[C@@H](Cl)c1ccccc1OC(F)F
",4.7666,0.709170235505,3.125379840387893
"Cc1ccc2c(c1)O[C@@H](C(=O)[O-])CC2=O
",0.07872,0.668442290908,3.2649784036069533
"CN(Cc1cccnc1)C(=O)NCC1(c2ccc(F)cc2F)CC1
",3.233,0.8997611892399999,2.416726719030203
"CCSC(=S)N1CCc2cc(O)c(OC)cc2[C@]1(C)C(=O)[O-]
",1.262,0.8402933762579999,3.9008671060722167
"NC1=[NH+]CC2(CCC(C(F)(F)F)CC2)N1c1ccccc1
",1.3932,0.831444585254,3.8987670303345783
"C[C@@H]1CN(Cc2cn(-c3ccccc3)nc2-c2cccnc2)[C@H](C)CO1
",3.5435,0.7061178688199999,3.100666004095745
"O=C(NCc1ccccn1)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1
",1.2807,0.752422130647,2.9985455752872685
"O=C(N[C@@H](CO)c1ccco1)N[C@@H]1C[C@H]1c1ccccc1F
",2.3074,0.7945151082969999,3.3841229056188817
"Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(Cc3cccnc3)CC2)c1
",3.0057400000000003,0.730935576419,2.059814872926932
"COc1ccc2nc(CNc3ncc(F)c(N4CCOCC4)n3)[nH]c2c1
",1.9493,0.724636475318,2.4771005420952403
"CCc1nn(C)cc1NC(=O)C(=O)N1CCN([C@@H](CC)CO)CC1
",-0.1639,0.7519741066210001,3.244855455328956
"CCCC[C@@H](c1cccnc1)n1cnc2sc3c(c2c1=O)CCNC3
",3.2783,0.750950165,3.2195838118378357
"COc1ccc(Br)c(CC2(c3ccc(C)cc3)C[NH2+]C2)c1
",2.82362,0.898291696859,2.9512331901844515
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCC2)c1
",3.1091,0.850771723734,1.9621152737447751
"CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)[C@H]1C=C(COc2ccc3c(c2)CCCC3)ON1
",4.0105,0.592277288061,3.6009958306850223
"[NH3+]C[C@H]1CCC[C@@H]1NC(=O)C[C@H]1CCCCO1
",0.4724,0.7667225315940001,3.883106632627468
"Cc1ccc(NC(=O)C(=O)N2C[C@@H](C)S[C@H](C)C2)c(Cl)c1
",2.93932,0.799888123052,3.2125021998415804
"Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c([N+](=O)[O-])c1
",3.98522,0.188762859141,2.2723898066393846
"CCN(C(=O)[C@@H](C)SCc1nc(-c2cccs2)no1)c1ccccc1
",4.4729,0.584780120206,2.882313922480616
"Cc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1Cc1ccccc1
",3.85284,0.456353530444,2.238680676850235
"CCOc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O
",3.4351,0.568174032345,2.749414457858593
"COc1cc(OC)cc(C(=O)N2CCN=C2SCc2ccc(C)cc2)c1
",3.75742,0.780630654033,2.3017839593181293
"CC(C)(C)[C@H]([NH2+]CC(=O)Nc1cc(F)ccc1F)C(N)=O
",0.3667,0.749396965457,3.610178579463416
"CO[C@@H]1CCCC[C@H]1NC(=O)NNc1cccc([N+](=O)[O-])c1
",2.1785,0.572652828545,3.0753051441186963
"CCN(Cc1cccs1)C(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.5579400000000003,0.838113891634,2.360810422051601
"CCS(=O)(=O)CCNC(=O)N[C@H](C)C(C)C
",0.7648,0.742889721264,2.7588350359487412
"CCc1nc2cc(NC(=O)C(=O)NC[C@@H]3CCC[C@H](O)C3)ccc2o1
",1.996,0.7390657871549999,3.143781207500293
"C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NCCC#N)C1=O
",1.63668,0.637269528865,2.716385668918321
"CCc1nncn1CCNC(=O)Nc1cncc2ccccc12
",2.2104,0.758528857317,2.4935648016764738
"Cc1cc([C@H]([NH3+])CCCC(N)=O)sc1Br
",1.7576200000000002,0.8589086473090001,4.096248882030968
"NC(=O)[C@@H]1COCCN1C(=O)c1cc2cc(F)ccc2o1
",0.8982,0.904179308568,2.8610283080399235
"COC(=O)[C@@]1(F)CCN(c2cccc(C(F)(F)F)n2)C1
",2.1918,0.620681484275,3.2902855329774634
"O=C([O-])c1cccc(F)c1N1CCN2C(=O)NC[C@@H]2C1
",-0.597,0.816464290911,3.4661927674096984
"CC1(C)C[NH+]=C(N2CCN(Cc3ncccc3C(F)(F)F)CC2)S1
",1.18,0.8705311431880001,3.4927588659877227
"C[C@@H]1OCC[C@@H]1C(=O)c1ccc(Br)cc1
",3.0568,0.762218201812,3.0275251857783942
"C[NH+](Cc1cc(Br)cs1)C[C@H]1CCC(C)(C)[C@H]1O
",2.3224,0.869689179907,4.970831614926394
"O=C(/N=c1\sccn1Cc1ccccc1)c1cnc2sccn2c1=O
",2.4084,0.557705677404,2.6646282646276447
"COCCn1c(S[C@H](C)C(=O)N(C)C2CCCCC2)nc2cc(Cl)ccc2c1=O
",3.968,0.467352799142,2.8370295309021216
"C[C@@H]1CN(C(=O)[C@H]2CCCS2)c2ccccc2S1
",3.4094,0.7697024182359999,3.4984803585623343
"CCNS(=O)(=O)c1ccc(C(=O)N(CC)C2CCCCC2)cc1
",2.7796,0.862028957685,2.0602541960507565
"Clc1ccc2[nH]c([C@@H]3CSc4ccccc43)nc2c1
",4.4539,0.684708234143,2.9491506408175017
"O=C(C[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)Nc1cccc(F)c1
",1.8683,0.6281271387740001,3.1184554650989336
"CC[C@]1(C)NC(=O)N(CC(=O)NC[C@@H]2CC[NH+](CC(F)(F)F)C2)C1=O
",-0.7098,0.568174642104,4.613835793629597
"C[C@@](O)(CNc1ccc(C#N)cc1F)c1ccco1
",2.60998,0.883587074044,3.1639732045745
"C/C=C(/C)C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O
",1.2326,0.710549932173,3.950555419753071
"O=C(Nc1cc(F)c2[nH]c(=O)ccc2c1)Nc1cc(F)ccc1F
",3.5894,0.653724418041,2.2313928499142435
"O=S(=O)(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1ccc(Cl)s1
",2.9001,0.627806887906,2.5833323309874494
"COc1ccc(S(=O)(=O)Nc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
",2.6112,0.570228577686,2.217349882469854
"COC(=O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S
",4.9255,0.379798973942,2.7227502605524343
"CS[C@H](C)C(=O)Oc1ccc(OCC2CC2)cc1
",3.1323,0.577357896693,2.6185606507574266
"CCCc1c(C[NH2+]CC(C)C)cnn1-c1ccc(Br)cc1
",3.3067,0.8017580037659999,3.246360439206617
"COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4ccncc4)n(C4CCCC4)n3)CC2=O)cc1
",3.7381,0.564744459201,2.973768079426291
"O=C(NCCc1cccs1)[C@H](Sc1ccccc1)c1ccccc1
",4.9404,0.583648285816,2.4143670775095942
"N#CC1(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCCC1
",2.57708,0.911317794905,2.581845466945873
"COc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
",3.5148,0.911234733936,1.8061525879559888
"CCN(CCC(F)(F)F)Cc1c(Cl)nc2ccccn12
",3.762,0.813522905138,2.6432329981886404
"C[C@@H](NCc1ccc(C(N)=O)o1)C(C)(C)c1ccccc1
",2.8344,0.851700729365,2.8919506701313686
"COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc2)c1
",4.9460000000000015,0.370125920312,2.746542530274656
"C[C@H]1CN(C)C[C@H](C)N1C(=O)CCC(F)(F)F
",1.8799,0.753589928183,3.4293309764873614
"COc1ccc(C=O)cc1OCC(=O)NC1CCC(C)CC1
",2.5814,0.818479324444,2.044355863390232
"CO[C@]1(C)C[C@@H]([NH+](C)CCN2C(=O)CNC2=O)C1(C)C
",-0.7435,0.682926713943,5.023301617926816
"CCC(=O)[C@@H]1CCCN(C(=O)c2cc(OC)ccc2OC2CCN(C(C)=O)CC2)C1
",2.9162,0.706610677772,2.8513650157454613
"CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCCC1=CCCCC1)CS2
",2.84272,0.642345243953,3.412892335265016
"COC(=O)c1ccc(F)c(NC(=O)c2cc(C)[nH]c2C)c1
",2.80954,0.8482938528120001,2.0861148754928984
"O=C(NCc1cccs1)C(=O)Nc1ccc(CCN2CCOCC2)cc1
",1.8777,0.763581505402,2.0888471007996934
"CCC[C@H]1[C@@H](C)CCCN1C(=O)c1ccccn1
",3.1224,0.809894357443,2.998767027549457
"CCC1CCC([C@@H](O)c2ccc(C3CC3)cc2)CC1
",4.8138,0.7850534109389999,2.552157142649003
"Cc1nc2cc(CNC(=O)[C@H]3CC[C@@H]([NH3+])C3)ccc2n1C
",0.90852,0.89348445175,3.5857309379188465
"COc1cccc2c1OC[C@H](Cc1cc(NC3CC3)nc(N)[nH+]1)C2
",1.8546,0.881272656171,3.9177693197254313
"Cc1cccc(C(=O)NC[C@H](C)N(C)c2ccccc2)c1C
",3.5581400000000003,0.892767057522,2.3986859489131778
"CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2
",3.9571,0.869499659885,2.6541785082288563
"CCn1nc(C)cc1NC(=O)[C@]1(C)Oc2ccc(Cl)cc2NC1=O
",2.59312,0.832596555751,3.094899511273014
"Cc1ccc(-c2csc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)n2)c(C)c1
",3.62474,0.620135874824,2.920948419084091
"Cc1sc(/N=C/c2cc(Br)ccc2O)c(C(N)=O)c1C
",3.68254,0.8036182244779999,2.6652440005196425
"CC(C)[NH+](CCNS(=O)(=O)c1ccccc1F)C1CC1
",0.5597,0.7880006396629999,3.7550111740031027
"CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)sc1SC
",4.3094199999999985,0.599960669591,3.288187751912055
"Cc1nc(CN(C)C(=O)[C@@H]2CC[NH2+][C@H]2C)n[nH]1
",-0.95668,0.747242551364,4.620394538457306
"O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCC[C@@H]2CCCC[C@@H]21
",3.0483,0.819516294574,3.1017894437051883
"S=C1[NH+]=N[C@@H](c2ccc(Cl)cc2Cl)N1/N=C/c1cccs1
",3.2209,0.6673878892180001,4.059620537505375
"CC1(C[NH2+][C@@H]2CCc3cc(N)ccc32)COC1
",0.856,0.7725986045190001,4.212382152759915
"OCc1cccc(-c2cc(O)cc(Br)c2)c1
",3.314,0.869272471022,1.9893423215021784
"CC(C)([NH2+]CCCc1ccccc1)C(=O)NC1CCC(O)CC1
",1.3809,0.6719559294740001,2.985965571790402
"OCCN(Cc1cccnc1)c1cnc2ccccc2n1
",2.0237,0.7782389771029999,2.253160493881301
"[NH3+]C[C@H]1CN(C(=O)c2cccc(-n3cccn3)c2)CCO1
",-0.0448,0.885661911179,3.1919512310741007
"COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
",3.438,0.661439056073,1.7368391201123554
"CC[NH+](CC)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1
",2.5433,0.713108918098,2.8984922758614307
"Cc1ccccc1COc1ccc([C@H](C)[NH2+][C@H]2CCOC2)cc1
",2.98732,0.88079477585,3.5809285596465243
"C[NH+](CCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C1CC1
",-0.6312,0.568984871838,3.7511782566054848
"Cc1nc([C@H]2CN(C(=O)[C@@H]3C[C@@H]3c3ccc(F)cc3)CCO2)no1
",2.22072,0.864798466848,3.5001446314474656
"C[C@H](NC(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1ccccc1
",0.6533,0.837543871732,3.62542428276276
"N#Cc1ccsc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1
",3.24138,0.524008568875,2.725802333852977
"CC(C)c1cnc2c(c1SCC(=O)c1ccccc1)c(=O)n(C)c(=O)n2C
",2.7306,0.497768801004,2.4735010138130744
"CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4c(C)cccc4C)C3)c2)no1
",4.01674,0.5578897817840001,3.02070019793068
"Cn1ncnc1NC(=O)NCC(C)(C)c1ccccc1
",1.9144,0.898884802123,2.4812471140727563
"CCC[NH2+]CCc1nnc(C[C@@H]2CCCCO2)o1
",0.6971,0.7401205055519999,4.078296435953364
"CC(=O)N[C@@H](c1nccs1)[C@H]1CCCN(C(=O)Cc2ccc(N(C)C)cc2)C1
",2.8676,0.803631410643,3.250789457234581
"CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1csc2ccccc12
",3.2832,0.8400862857379999,3.075255584277808
"Cc1ccc(C)c(OCCC(=O)Nc2cc(C)nn2Cc2ccccn2)c1
",3.65926,0.67604750314,2.26079808971015
"Cc1ccc(N2CCN(C(=O)c3ccc(Cn4cccn4)o3)CC2=O)cc1
",2.32182,0.71326005126,2.3736401630214523
"Cc1ccc(C(=O)N2CCN(C(=O)NCCC(=O)N3CCCC3)CC2)cc1
",1.47492,0.8785858992030001,1.9582560317680908
"CC[C@@H]1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.8366,0.6076563460109999,2.7019329537833023
"Cc1ccccc1OCC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
",2.84322,0.836710594497,1.9452759853405224
"COCCC(=O)N1CC[C@H](C2CC[NH+](Cc3cccc(F)c3F)CC2)C1
",1.6447,0.836581194158,3.901239628990089
"N#CCN(C(=O)C1=Cc2cc(Cl)ccc2OC1)C1CCCC1
",3.4105800000000004,0.786753165001,2.693323357186756
"O=C(c1cc(F)cc(F)c1)C1([NH+]2CCCC2)CCCC1
",2.139,0.844772142342,3.9150882650270646
"CC(C)n1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O
",3.74278,0.7041885414650001,3.2854185650470384
"CCc1cc(O)n2nc([C@@H]3CCCN3C(=O)c3cc(C)no3)cc2n1
",2.27102,0.7863870954279999,3.3713753255142014
"O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+](Cc2ccccc2O)C1
",0.7561,0.873863354699,5.074767101714238
"CCN(CCO)C(=O)Nc1nc(C)cs1
",1.29762,0.82676888895,2.3039293664587004
"CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)cc1
",5.5014,0.6024416254280001,3.0393191851055117
"C[C@@H]1CCO[C@H]1C(=O)Nc1nc2c(cc1C#N)CCC2
",1.80548,0.8959196941869999,3.6022869254081367
"C[C@@H]([NH2+]CC(C)(C)C)c1nc2ccc(Cl)cc2n1C
",2.8972,0.914133127004,3.74633300991899
"O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC12CC3CC(CC(C3)C1)C2
",3.1601,0.8024271576019999,3.686505139439373
"COc1ccc(C[C@H](C)C[NH+](C)Cc2cn3cccnc3n2)cc1
",1.6314,0.7241363726960001,3.939895009521592
"C[C@H](Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1
",4.3161,0.550575726149,2.515419834699524
"Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)c1
",3.15382,0.847609878865,2.8550798016014944
"N/C(=N/O)c1ccc(C(F)(F)F)nc1OCc1ccco1
",2.3669,0.391454199904,2.6250985275939733
"Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)NCc1ccc(F)cc1F
",2.8635,0.586208796446,2.2486928416441625
"CC[NH+](CC)C1([C@H](NC)c2cc(Cl)cnc2N)CCCC1
",1.8152,0.7561050620280001,4.428993110449671
"COC(=O)c1ccccc1C(=O)N(C[C@H]1CCCO1)c1nc2c(C)cc(Cl)cc2s1
",4.87052,0.502131240325,2.8824992756032515
"COC(C)(C)c1noc(/C=C/c2ccc3c(c2)OCO3)n1
",2.8502,0.8552239076010001,2.884204389662939
"CCCNc1cc(Cc2[nH+]ccn2CC)ncn1
",1.5248,0.848465741207,3.720958621258188
"CC(C)(NC(=O)c1ccc(C(N)=O)cn1)c1c(Cl)cccc1Cl
",3.1524,0.874209068981,2.477972279177308
"N#Cc1cccnc1N1CCC(CNC(=O)c2cccnc2)CC1
",1.99468,0.935922908177,2.239599397396612
"Cc1ccc(O)c(C[NH+]2CCC[C@H](Cn3ccnn3)C2)n1
",0.18222,0.863471528151,4.625883138316392
"Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCC[C@H]3CCCC[C@@H]31)C2=O
",2.77222,0.773539018801,2.8961437210430865
"C[C@H]([C@H]1Cc2ccccc2O1)[NH+](C)Cc1ccc(CO)o1
",1.1788,0.8791144458700001,4.31481668534781
"CC[C@H]1C[C@H](C)CC[C@@H]1[NH2+]C1CCN(C(N)=O)CC1
",1.3077,0.8051865103270001,4.580175840080216
"O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
",3.5045,0.5318202418069999,2.2031706238753017
"C/C(=N/N=C(/N)S)c1ccc(C)cc1
",1.96352,0.332888992278,2.4970445533034753
"CCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(C)=O
",3.1826,0.714936440498,3.4436843514289865
"Cc1ccc(-c2csc(NC3CC[NH+]([C@@H]4CCOC4)CC3)n2)cc1
",2.36662,0.8950097875599999,3.942795246523678
"O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccncc3)[C@@H]2C(=O)N1Cc1ccccc1
",3.0365,0.344045196302,3.4150578507898377
"Cc1ccnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c1
",4.55572,0.737301501703,2.000653027516428
"O=C([O-])C(=O)CC(=O)c1ccco1
",-0.8286,0.359532463542,2.956917112646188
"CCc1ccc2ncc(C#N)c(Nc3cc(OC)ccc3OC)c2c1
",4.42968,0.7158083827439999,2.1892018320596343
"COc1ccc2[nH]c(C)c(CCNC(=S)NC3CCCCC3)c2c1
",3.82422,0.698771728646,2.27335855649838
"Cc1cccc(C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)c1C
",2.44184,0.9006771617370001,2.33820562304952
"CCOCCNc1ncnc2c1CCCC2
",1.8038,0.7755968599609999,2.3658604229751727
"COC(=O)c1ccc(NC[C@]2(C)CCCO2)c(F)c1F
",2.7324,0.8597769050759999,3.1756490761010063
"COc1ccc(C[NH2+][C@H]2CCO[C@]3(CCOC3)C2)cc1Br
",1.8592,0.90063856622,4.75821672625971
"C[C@H](C(=O)[O-])[NH+]1CCc2ccccc2C1
",-1.234,0.692704398126,4.727954856108065
"CCc1cccc2c(C3=CCN(C(=O)Nc4ccccc4OC)CC3)c[nH]c12
",5.0601,0.642326872875,2.4010793395344585
"O=C(c1ncccc1F)N1C[C@@H](C[NH+]2CCCCC2)[C@@H](CO)C1
",-0.03,0.842499325387,4.443538433354905
"Cc1cc(F)ccc1CCNc1ccc(Cl)cc1[N+](=O)[O-]
",4.35032,0.631962657034,2.0021433551801806
"COc1ccc(C#N)c([N+](=O)[O-])c1
",1.47508,0.512187413971,2.076531178580254
"CCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
",3.7358,0.531115621583,2.032849038761096
"CCC(CC)Oc1c(Cl)cc(CO)cc1OC
",3.4083,0.832811474286,2.26171942464992
"Cc1cc(C)cc(-c2ccc(O)c(C=O)c2)c1
",3.48854,0.778081183887,2.030886876439574
"C1C[NH2+][C@H]([C@H]2CCC[C@@H]2[NH2+]CC[NH+]2CCCC2)C1
",-1.877,0.545899856466,6.836175413984478
"CCS(=O)(=O)N1CCC(NC(=O)C[C@@H](C)c2ccc(F)cc2)CC1
",2.2496,0.852031438948,2.621201609175112
"CC(=O)N(C)c1cccc(NC(=O)N2CCC(C)CC2)c1
",2.9331,0.901647190427,2.0783855302464933
"O=C(OCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
",2.4548,0.581962616531,3.3213093659656696
"Cn1ccnc1C(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2F)cc1
",3.5324,0.6890408816069999,2.958945201639672
"CN(C)S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
",1.9215,0.927290690928,1.8475666829279724
"O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCOCC1
",2.6088,0.877358729533,3.9013472766638575
"Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1n[nH]c2c1C[C@@H](CC(C)(C)C)CC2
",4.51724,0.438912795775,3.3416155825460656
"S=C(c1ccc(Cl)cc1Cl)N1CCCCC1
",4.1548,0.680147327031,2.05932078304064
"N#C/C(C(=O)NC1CCCCC1)=C(/[O-])c1ccc(Cl)c(Cl)c1
",3.03728,0.516968584735,2.755838867905547
"CCC(=O)N1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1
",1.5553,0.927909817177,2.95881438365922
"COc1ccc(C2=C[C@H](N/C(=N/c3ccccc3C)SC)N=N2)cc1OC
",4.78532,0.5702740342600001,3.547740721069069
"COCCc1ccc(OC(=O)[C@H]2CCC[C@@H](C)C2)cc1
",3.6072,0.5931591819049999,2.7162302452461926
"COc1ccccc1C(=O)N1CCc2nc([C@@H]3CCC[NH+]3C)ncc2C1
",1.0333,0.907913893992,3.995535226767809
"CC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccncc1
",2.948,0.652206708995,2.7329494503413123
"CCN(CC)C(=O)CN1CCN(C(=O)NCc2ccc(C)cc2)CC1
",1.69062,0.859638761845,1.9805171702425763
"CCOc1ccc(OC)cc1NC(=O)[C@@H](C)n1nnc(-c2ccccc2)n1
",2.9471,0.6839332237610001,2.552419841948188
"Cc1nc(C[NH2+]C[C@H](C)CCl)sc1C
",1.6982400000000002,0.7774382748109999,4.502297016935383
"Cc1ccc([C@H]2CCC[NH+]2Cc2cnc3ncccn23)s1
",2.01922,0.806735911952,4.71641845947329
"COc1ccc([C@@H](O)[C@@]2(C)CCCO2)cc1
",2.2977,0.8538974207610001,3.2248671357294043
"C[C@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
",3.8427,0.764407185918,2.5832506155820223
"COC(=O)CCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
",2.7615,0.746814042235,2.717018818053189
"O=C(Cc1ccc(F)c(Br)c1)Nc1nc2ccccc2s1
",4.3791,0.716915915156,1.935440543509092
"O=C1CC[C@@H](C(=O)N(Cc2ccccc2C(F)(F)F)C2CC2)O1
",2.902,0.792408805681,2.941620865871215
"COCc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)nc2)no1
",3.56902,0.720700463221,2.1855646977151046
"CCOC(=O)/C=C/c1ccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)cc1
",2.9519,0.614352529633,2.9302396091674687
"CC[C@H](NC(=O)c1ccc(C)cc1F)c1ccc(Cl)cc1
",4.66862,0.834892510549,2.223405842545162
"Cc1ccc(-c2ccc([C@@H]3C(C#N)=C(N)Oc4[nH]c(=S)[nH]c(=O)c43)o2)cc1
",3.21909,0.579810909974,3.3554988708140607
"Cc1nc(CNC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cs1
",1.72372,0.7640794563050001,2.3266441162072127
"Cn1cc(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)cn1
",1.3406,0.883926287495,3.29707920192765
"C[NH+](C)CC[C@H](Nc1cc(C2CC2)ncn1)c1ccccc1
",2.0418,0.825541924847,3.676753900633588
"O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCC([C@@H](O)c2ccccc2)CC1
",4.2636,0.603077221214,2.9565880593000795
"O=C(Nc1cc(F)ccc1Cl)c1nccc2ccccc12
",4.2796,0.735894086134,1.8321990050475527
"CC1=C[C@@H](NC(=O)CS[C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)N=N1
",3.1762,0.76873139515,4.030452358889889
"CC(C)C[C@]1(C)NC(=O)N(CC(=O)N(C)Cc2ccccc2F)C1=O
",2.1407,0.8030562548710001,2.810365788152259
"Cc1noc(N)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
",2.35816,0.671461755605,2.50003679530634
"COc1cccc(C[NH+]2CCC[C@H]2c2nc(-c3cc[nH+]c(N4CCN(C(C)=O)CC4)c3)no2)c1
",1.1478,0.596175915807,4.697790941615278
"CC(=O)N1CCN(C(=O)C(=O)Nc2cccc(Br)c2)CC1
",1.0783,0.777914986742,1.995301445365856
"O=C(CN1C(=O)CCC1=O)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
",1.7866,0.74845097873,2.2039881592535657
"Cc1ccc2cc(CN(C(=O)NCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1
",4.88102,0.609949669983,2.2345424677514534
"Cc1ccc(N[C@@H](C)c2nc(C3CC3)no2)cc1NC(=O)C[NH+]1CCCCC1
",2.43582,0.682662763575,3.9337767694281744
"Cc1cccc2c(=O)n(CC(=O)c3cc(C)n(CC(F)(F)F)c3C)cnc12
",3.56846,0.6375666964760001,2.4721249080972427
"Cc1c(C(=O)NC2CCCCC2)oc2ccc(Br)cc12
",4.56622,0.8346239338860001,2.070608103083746
"CCS(=O)(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1
",1.4374,0.813664047501,2.886151311435372
"CC(C)COc1ccccc1NC(=O)C[C@H](O)c1ccc(Cl)cc1
",4.437,0.7446867417399999,2.3824008576877933
"C#CCN(C)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1
",-0.2695,0.687164444845,4.438450657722052
"COc1ccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCCO4)nc2c1
",3.9019,0.596019092364,2.868755949811397
"N#Cc1ccc(Oc2cccc(NC(=O)[C@@H](O)c3ccccc3)c2)nc1
",3.4176800000000003,0.723592365589,2.568819329613788
"C[C@@H](O)[C@@H](NC(=O)c1csc(-c2ccsc2)n1)C(=O)[O-]
",0.1007,0.837007337632,3.53374382640188
"O=S1(=O)CC[C@H](S(=O)(=O)/N=C(\[O-])c2cccc(I)c2)C1
",-0.085,0.392213734388,3.8940675842595134
"C[C@@H]1[C@@H](c2ccccc2O)c2cc3c(cc2O[C@H]1O)OCO3
",2.5997,0.844723460002,3.5303800484760237
"COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
",2.7002,0.37882322297,2.3811085792206392
"CC[C@@H]1CC[C@@H]([NH+]2CCN(Cc3[nH+]ccn3C)CC2)C1
",0.1184,0.8539522880060001,5.65329243985739
"COc1ccc(-c2csc(CN3CCN(C(=O)Cc4cccc(OC)c4)CC3)n2)cc1
",3.7142,0.548153848428,2.1216683189870107
"Cc1cc(C)cc(NC(=O)c2cc3c(n(-c4ccc(F)cc4)c2=O)CCCC3=O)c1
",4.36474,0.6753549443619999,2.329341615155771
"CNC(=S)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1
",-1.4028,0.635243563508,3.4224823435694294
"C[C@@H](C#N)C1(O)CCC(=O)CC1
",1.02028,0.642668484995,3.9253830938656575
"CCOc1cc(CNC(=O)Nc2nncs2)ccn1
",1.6535,0.875643596805,2.386488943524517
"COc1ccc2c(CCNc3nc(=O)c(-c4ccc(C)cc4)n[nH]3)c[nH]c2c1
",3.28482,0.472435646616,2.424443442098561
"C[C@H](O)CN(C)C(=O)NCC1(c2ccc(Cl)cc2)CCC1
",2.7839,0.873157634356,2.8454843431733914
"CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",4.0064,0.5688240439769999,2.246956103509969
"COC(=O)C[C@@H](C)NC(=O)Nc1ccc(SC)c(Cl)c1
",3.135,0.6380073526569999,2.648203481695411
"CC(C)CCn1cc(C(=O)N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)nn1
",2.5505,0.8834096136849999,3.3591762267678096
"N#CC1=C(N)N2CCc3cc4c(cc3C2=C[C@@]12C(=O)Nc1ccccc12)OCO4
",2.21188,0.7243351354809999,4.030085349074229
"COc1cccc(C(C)=O)c1
",1.8978,0.605353153618,1.3203911055279978
"Cc1nc(SCC(=O)c2ccc(OC(C)C)cc2)oc1C
",4.0536400000000015,0.5732267958120001,2.210473063402992
"CC(C)n1cnnc1S[C@@H](C)c1ccc(Cl)c(Cl)c1
",5.0191,0.711410607869,2.9075537895918053
"COc1cccc(-c2noc(CCCC(=O)Nc3ccc(F)cc3)n2)c1
",3.8457,0.674590491363,1.9306085663867376
"Cn1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F
",5.0731,0.655951136647,2.296342206076309
"Cc1cc(C)c2c(=O)cc(CS[C@H]3NN[C@@H](c4cccc(F)c4)N3C)[nH]c2c1
",3.53924,0.612844371722,3.9182406743718743
"COC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2
",2.8951,0.651264446859,2.3285956921077524
"COCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cc(Br)ccc1O)N2
",5.0064,0.509721890443,3.4568294774562234
"C[C@H](NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(C(F)(F)F)cc1
",1.9887,0.7626202910109999,3.4696374592778074
"O=C(N[C@@H]1C=C[C@H](CO)C1)N[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
",3.86,0.654438273053,3.3361297851485325
"Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)n1C
",0.91092,0.891998391116,2.145449288448363
"CCC(=O)N1CC[C@@H](C(=O)N(C[C@@H]2CCCCO2)C(C)C)C1
",2.051,0.784306834667,3.1112831777191507
"O=C1[C@H]2C(c3ccc4c(c3)OCO4)=NO[C@H]2[C@H]2CO[C@@H]1O2
",0.4586,0.762845947851,4.769662286816958
"C[NH2+]Cc1ccn(Cc2cccc(O)c2)c1
",0.9352,0.797504614169,3.216799311468733
"C[C@H](NC(=O)CCC(F)(F)F)c1ccc(NC(N)=O)cc1
",2.6969,0.777623148435,2.4935392737691107
"Cc1cnc(NC(=O)Cn2nc(C)c3ccccc3c2=O)s1
",2.10854,0.806191439773,2.1609427120254665
"C[C@H]1CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc4cn[nH]c4c3)c2)C1=O
",2.7811,0.674684140868,3.0259597280080577
"O=C1C[C@@H](C(=O)N2CCOC[C@H]2C2CC2)CN1Cc1ccccc1
",1.6725,0.851669023835,3.0167418322640653
"CC[NH2+][C@]1(C(=O)OC)CCC[C@H](n2cc(Cl)c(C)n2)C1
",1.45512,0.864993420439,4.537257672555724
"O=C(CSc1nccs1)Nc1nc(-c2ccccc2)cs1
",3.9974,0.691916667016,2.1093123549234853
"CCc1cccc(C)c1NC(=O)CCn1c(=O)oc2ccccc21
",3.49412,0.763634688081,2.0698142519538187
"Cc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@H](c3ccco3)C2)cc1
",4.25292,0.432653497068,2.753269769131609
"C=CCc1ccccc1OC[C@H](S)CN1CC[NH+](C)CC1
",0.9226,0.58452776639,4.1955505375053725
"CCCOCCOc1ccc(C(C)(C)C)cc1N
",3.3717,0.610537238337,2.080544782349841
"CNC(=O)CC1CCN(C(=O)COc2cc(C)ccc2C)CC1
",2.05694,0.907937631655,2.075480638358449
"Cc1nn(Cc2nncn2-c2cccc(C(F)(F)F)c2)c(C)c1C
",3.45616,0.720704329171,2.5476726641298773
"COc1ccc(Cl)cc1CS(=O)(=O)[C@@H](C)C(=O)Nc1ccccc1
",3.2906,0.835276283379,2.4305463644198664
"Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(Cc5ccccc5)SC4=NC3=O)c2C)c1
",5.26443,0.527824453455,2.7519647769856803
"CC1=C[C@@H](C(=O)N(C)C[C@@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)N=N1
",2.374,0.815461572114,4.872450392217138
"O=C1COc2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2N1
",3.0779,0.901335758819,2.248054208672292
"COc1ccc(COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1F
",4.3775,0.546333261901,1.991676887333192
"CCC1=NO[C@H](CNc2cc(C(C)C)[nH+]c(C)n2)C1
",2.29432,0.887854313312,4.429104118943151
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1C[C@@H]1c1ccccc1F
",4.427,0.775802060927,3.197274610164399
"O=C(c1cccc(CCl)c1)N1CCN(c2[nH+]cccc2C(F)(F)F)CC1
",3.2207,0.750216263943,3.0916716390948524
"CCCCN(CC)C(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12
",4.172,0.755061875399,3.1063185127360398
"C[C@@H](c1ccncc1)[C@H]([NH3+])C1CCCC1
",1.9858,0.809358810676,3.680764337324522
"C[C@H]1CN([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@H](C)O1
",1.83428,0.841965860493,3.9716886149436377
"CCOc1ccc(N[C@H]2SC(=O)N(CCCl)C2=O)cc1
",2.7575,0.8137036151420001,2.9118545805965117
"Cc1cccc(CNC(=O)c2cnc3sc(N4CCC(C)CC4)nn3c2=O)c1
",2.6257200000000003,0.7297759345300001,2.4385202369703567
"CCCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1ccc(C)cc1
",2.65262,0.923164722328,3.8389351197454378
"CC(C)NC(=O)C[NH+](CCO)Cc1cc(Br)ccc1F
",0.49,0.68559368729,3.973000917592848
"CCc1nn(C)c2c1nc(CCl)n2C1CCC(CC)CC1
",4.2123,0.761538975997,2.9675763453343844
"C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N(C)C)cc1
",2.8872,0.798116215152,2.4708094719311653
"CC(C)c1nc(C[NH+]2CCC[C@@H](C(=O)N3CCOCC3)C2)cs1
",0.9202,0.901326844903,4.292959412375884
"COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)C(C)C)c3ncnn32)cc1
",4.6635,0.599210247738,3.187272775148076
"O=[N+]([O-])c1ccccc1NCc1cn(-c2ccccc2)nn1
",2.7876,0.574012752496,2.0645115783406034
"Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)o1
",2.0428,0.8873563327770001,2.2028718498430084
"COc1ccc(C(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)cc1OC
",2.8,0.5364817854999999,2.2666878865430053
"CSCC[NH2+]C1CCN(c2ccc(-n3cnc4ccccc43)cc2)CC1
",2.9207,0.6750120102600001,3.104582136816308
"Cc1cc2ncc([C@@H](C)NC[C@H](c3ccccc3)C(C)(C)CO)c(C)n2n1
",3.79904,0.6473358195800001,3.5181295452960164
"Cc1ccc(Oc2cc(C(=O)[O-])nc3ccccc23)cc1
",2.69902,0.7353669677060001,2.2362643896629404
"O=C(Nc1ccc2c(c1)COC2)[C@@H]1CSc2ccccc21
",3.5448,0.8992580497830001,2.9802345325425943
"O=C(CCSc1nc2ccccc2s1)NCc1ccc(-n2cncn2)cc1
",3.6756,0.470327377121,2.2627609618380227
"Cc1ccc(NC(=O)N(C)[C@H](C)c2ccco2)cc1F
",3.95202,0.8905990696680001,2.6030929921849233
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)C1
",1.4106,0.759955142703,4.315853474033015
"CCCC(=O)Nc1sc2c(c1C#N)CCCCC2
",3.62728,0.8237937915639999,2.185938502914992
"COC(=O)C1(N(C)Cc2c[nH]nc2-c2ccc(C)cc2)CCCC1
",3.30272,0.841227035572,2.9755298628135485
"COc1cc2cc(N)c(C3CCN(C(=O)c4ccn(C)n4)CC3)nc2cc1OC
",2.5875,0.727664212443,2.6060966288382983
"C[C@H](OC(=O)[C@@H]1OCC[C@@H]1C)c1ccccc1N(C)C
",2.7818,0.788588318714,3.591349629537848
"C[C@H]1C[C@@H](c2cccc(F)c2)N(CCc2cnn(C)c2)C1
",3.1848,0.8483584304690001,3.1467107423517016
"CCOc1cccc(C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1O
",3.9223,0.808503448056,3.4017830485348663
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)NCc1csc(C2CC2)n1
",3.9607,0.8556620678910001,3.1188028306532884
"CCNC(=O)c1ccc(SC[C@H](C)C(=O)[O-])nn1
",-0.2956,0.736837839184,3.4013511499724984
"Cc1ccc(NC(=O)N[C@H](c2ccccc2)c2nnc(C)n2C)cc1C
",3.65146,0.735061220015,2.620981875451511
"COc1cccc([C@@H]2CCCN2C(=O)Nc2ccccc2C(=O)N(C)C)c1
",3.766,0.8684374393979999,2.471097656239161
"O=C(CSCc1ccc(Cl)c(Cl)c1)NCCCCl
",3.9717,0.585543362039,2.105879118299608
"CCOc1ccc2c(c1)N(C(=O)C(F)(F)F)C(C)(C)c1ssc(=S)c1-2
",5.7487900000000005,0.461750210353,3.1339006047185487
"CC[C@H](C)[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1nc2ccccc2[nH]1
",2.7684,0.669943807814,3.0726147222896407
"O=C(COc1ccc2nccnc2c1)N(Cc1ccccc1)C1CC1
",3.1998,0.6846398211049999,2.069091910570741
"CC(C)(C)CC(=O)N1CCC[C@H]1c1ccncc1
",3.1813,0.791022842993,2.64295480460358
"CCC[C@@H](C)NC(=O)[C@H](C)Oc1cccc(C)c1N
",2.64932,0.773546388815,2.8294313143128282
"O=C(CCC1=c2ccccc2=[NH+]C1)Oc1ccc2ccc(=O)oc2c1
",0.0433,0.427191107057,3.2911496555654733
"O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCC(O)(C(F)(F)F)CC1
",3.3739,0.7664046572480001,2.5695536831108967
"CCOCCN(C)C(=O)N[C@@H](CC)c1cccs1
",2.8771,0.768029263009,2.8178621892189657
"C[C@@H](C[C@H]1CCC[NH2+]1)[NH2+]C[C@@H](C)CO
",-1.3174,0.5194621787520001,6.2281399819687255
"C[C@@H](OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)c1ccccc1
",3.7885,0.636574835492,4.3769824375212165
"Cc1cc2nc([C@@H]3CSc4ccccc43)[nH]c2cc1C
",4.41734,0.684038349003,3.013186770820079
"Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2N2CCOCC2)c1
",0.98232,0.6982442059980001,2.8241791206543887
"COc1ccccc1Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccsc2c1=O
",4.5864,0.28706827794100004,2.4222593146288904
"Cc1ccnc(-c2ccc(NCc3ccc(F)cc3F)cc2)n1
",4.34232,0.7459212080550001,2.01382368905775
"Cc1ccc2nc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)sc2c1
",3.59192,0.7493097283239999,2.4753485603830203
"N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2F)n[nH]1
",3.5418800000000004,0.560533935397,2.6856891388316466
"CS(=O)(=O)c1ccc(-n2nnnc2COc2cccc(I)c2)cc1
",2.2494,0.549168534699,2.2598343877004257
"Cc1ccc2c(c1)N(C)C(=O)[C@](C)(C(=O)N1CCC(C)CC1)O2
",2.36742,0.7480422791060001,2.9068560307063787
"CC(=O)N1CCC[NH+]([C@H](C)C(=O)NC(=O)Nc2ccccc2F)CC1
",-0.000599999999998,0.737484621069,3.9248960504038672
"C[NH+](C)CCNC(=O)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1
",0.5421,0.6856866240839999,3.0388004669458737
"CSC[C@H](C)Cn1c(CCl)nc2ccc(C)cc21
",4.08262,0.740574456564,2.9666031122958887
"CCCNC(=O)C1CCN(C(=O)NC(C2CC2)C2CC2)CC1
",2.1228,0.7924144635070001,2.3231851478551047
"CC(C)CN(C(=O)COc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",1.8762,0.796063235035,2.6625900966404465
"O=C=Nc1ccc2c(c1)O[C@@H](F)C(F)(F)O2
",2.3135,0.550814794359,3.949233014799161
"CC(=O)c1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1
",2.5253,0.837223529631,2.357647192308761
"Cc1cc(C)c(CS(=O)(=O)Cc2cccc(C(=O)NCC(C)C)c2)c(C)c1
",4.11266,0.748067865917,2.2447520946093604
"Cc1cnc(CN2C[C@H](C)OCC2(C)C)cn1
",1.78432,0.7886227009160001,3.3696982943311093
"COCCn1ccc2c(OCC(=O)NC3CCCC3)cccc2c1=O
",2.0855,0.838424655133,2.1526762361766423
"CCOc1ccc(N[C@H]2CCOC(C)(C)C2)cn1
",2.8498,0.8855615256139999,2.9183818453275627
"CC(=O)c1ccc(OC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
",2.9206,0.53268213031,2.5696532580943767
"Cc1noc(C)c1[C@H](C)C(=O)NCC(C)(C)NC(=O)OC(C)(C)C
",2.8144400000000003,0.8545182953270001,3.1616083314850587
"CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1O
",4.2424,0.839774644269,2.6551756249582805
"CCOc1ccc(NC(=O)C(=O)NC[C@]2(O)CCCc3ccccc32)cc1
",2.3641,0.7078295479719999,2.7190448169731654
"COc1ccc(NC(=O)NCc2nnc3n2CCCCC3)cc1Cl
",2.9882,0.87970680589,2.1934903290736307
"Cc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)c1
",5.06024,0.310370231591,2.2414035497328246
"Cc1cccc(C[NH+]2CCC[C@]3(CCN(C(=O)CCN4CCCO4)C3)C2)c1
",1.41982,0.858243101142,4.809596144939814
"CC(C)c1nc2cccnc2n1C1CCN(C(=O)[C@@H](O)c2ccccc2Cl)CC1
",4.1052,0.673336424752,2.9708863789321427
"O=C1/C(=C/[C@H]2C=NN=C2c2ccccc2)SC(=S)N1Cc1ccccc1
",4.0357,0.575204561968,3.243484787103667
"C[NH+]1CC[C@](O)(Cc2ccc(O)cc2)C1
",-0.4158,0.641406837708,4.369088922042131
"Cc1ncccc1-c1nc(Cc2cccc(F)c2)no1
",3.1699200000000003,0.722063249962,2.195463010245549
"Cc1nc(N(C)C)c2c([nH+]1)CN(C(=O)CN1C(=O)NC(=O)C1(C)C)CC2
",-0.51478,0.7599279294050001,3.751771687265858
"CSc1ncc(C[NH+]2CCN(Cc3cccc(C)n3)[C@@H](CCO)C2)cn1
",0.55362,0.555750366385,4.3764466113831935
"CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",5.1635,0.715410071815,2.475549895160917
"C[NH2+][C@]1(C(=O)[O-])CCCCC1(C)C
",-0.7315,0.643862443538,4.797609789253976
"CC(C)n1cnnc1[S@@](=O)CCC(=O)Nc1cccc(F)c1
",2.1345,0.886164699278,3.1657719514352447
"O=C(Cn1c(=O)oc2ccccc21)NC1=N[C@H](c2ccccc2)CS1
",2.5548,0.783449574551,2.902584654830457
"C[C@@H]1c2ccccc2O[C@H]1C(=O)NCC[C@H](O)c1ccccc1
",2.7910000000000004,0.887019672808,3.1674801805468173
"CCC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccncc2)[C@H](CC)C1
",1.7431,0.904638613321,4.249937637107913
"O=C(CCNC(=O)OCC(F)(F)F)Nc1ccc(Cl)cc1Cl
",3.6105,0.8227227971109999,2.0758461733536406
"C[C@H](N[C@H](C)c1cccc(Cl)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
",1.2416,0.78677943493,3.1241016448094623
"Cc1cc(F)ccc1-c1ccc(C[NH+](C)C[C@@H]2CCOC2)o1
",2.44532,0.918036513949,4.022370369216179
"Cn1cc(C(=O)NCCCc2ccccc2)cn1
",1.7827,0.819546730368,1.7811044792463517
"Cc1csc(COc2cc3c(cc2C[C@@H](C)[NH3+])OCO3)n1
",1.93212,0.921590474403,3.409797460582296
"Brc1cc2c(cc1NCc1cn3ccccc3[nH+]1)OCCO2
",2.8992,0.774164051294,3.4934402802636804
"C[C@@H](OC(=O)CCCn1ccnn1)c1nc2ccccc2s1
",2.9724,0.6474987114280001,2.9843942165676545
"Cc1ccccc1Nc1nc(N2CCC([NH+]3CCCCC3)CC2)nc2c1cnn2C
",2.45292,0.696608619359,3.4946990327381915
"COc1ccc(S(=O)(=O)N2CCC[C@H](CN3CCOCC3)C2)cc1
",1.4281,0.8087587247589999,2.467930523738808
"O=C([O-])Cc1sc(N2N=C(c3cccs3)C[C@@H]2c2ccco2)nc1-c1ccccc1
",4.1127,0.438849041834,3.4606963344267796
"COC(=O)c1ccccc1Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-]
",3.9368,0.349911236019,2.285259793316099
"CC[C@@](C)([C@@H](N)CCC(F)(F)F)[NH+]1CCCC1
",1.5036,0.77142404161,5.1486098576062425
"C[C@H]1CC[C@@H](C)[NH+]1[C@@H](C)C(=O)Nc1ccc(CN2CCOCC2)cn1
",0.6965,0.837544090757,4.309856724303871
"COCCOc1ccc(CN2CCO[C@@H](C)[C@@H]2C)cc1
",2.321,0.748875696313,2.942000285732023
"CC1(C)[C@@](C)(C(=O)[O-])[C@@]12CC[C@@H]2C(=O)NCc1ccco1
",1.0882,0.911410967931,4.622116395943281
"CC(C)CN(C(=O)c1ccc(F)c(Br)c1)C1CC1
",3.8488,0.800379500269,2.113701964453453
"CC(C)c1ccc(C[NH+]2CCC[C@@]3(CCN(C(=O)c4cccs4)C3)C2)cc1
",3.5827,0.8363686469439999,4.48176497124496
"COc1ccc(-c2cc(Br)ccc2F)cc1C[NH3+]
",3.0057,0.91960395488,2.5496566567611456
"C[C@@H](NC(=O)N(CCO)CCc1ccccc1)C1CCCCC1
",3.2018,0.798813543987,2.5835924942428434
"CCn1c(N(C)Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3
",4.1322,0.665577664532,2.497862337696509
"Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)no1
",3.54212,0.886853960673,1.8875850761122432
"Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3cccc(Cl)c3)n[nH]2)cc1
",3.94332,0.306165334938,2.314108802074708
"CC1=C(C(=O)OC(C)C)[C@H](C)C(C(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)=N1
",2.8901,0.600662088309,3.4023241831390028
"Cc1nc(C)c(CCC(=O)N2CCCC[C@@H]2c2cccc(C)c2C)c(=O)[nH]1
",3.68998,0.871492046389,2.9816234942958424
"CC(C)OCC(=O)CSC1CCCC1
",2.6563,0.680029105783,2.6561397572897723
"Cc1nnc(S[C@H]2CCC[C@]([NH2+]C(C)C)(C(N)=O)C2)o1
",0.6086199999999999,0.84515326331,4.666329001227054
"CCCCNC(=O)C(=O)NCCc1ccc(Cl)cc1
",1.915,0.622231337695,1.734778696790119
"CS[C@H]1CC[C@@H](NC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)C1
",2.7609,0.8429797115700001,3.3350016087845917
"COCCn1c(-c2ccccc2C)nc2c(c(=O)c3ccccc3n2C)c1=O
",2.87022,0.510685708617,2.3344618776714263
"CN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
",3.7691,0.725887878795,2.1726235753673797
"CC1(C)CCCC[C@]1(C[NH3+])N1CCCc2ccccc21
",3.0201,0.8724909079600001,3.656702267120513
"CCN(CC)S(=O)(=O)c1cc(C(=O)N2c3ccccc3C[C@H]2C)n(C)c1
",2.647,0.804223279568,2.900431801986485
"C[C@@H](NC(=O)CCCNC(=O)c1cccs1)c1ccc(F)c(F)c1
",3.4137,0.73523461471,2.479943911648757
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccc(F)cc1Cl
",1.9703,0.923044236959,2.8838027867985963
"C[C@H]1Cc2cc(C(=O)Cn3cnc(C#N)n3)ccc2N1S(C)(=O)=O
",0.74328,0.769089670517,3.2060190916925944
"O=C(Nc1ccc2scnc2c1)c1ccc2c(c1)OCO2
",3.2773,0.775211873632,2.1074699231616982
"O=C([O-])[C@H]1CC(=O)N(Cc2ccccc2CN2CCCC2=O)C1
",-0.0926,0.783487561771,3.0591446190411204
"NC(=O)c1ccc(C(=O)NCC2(c3cccc(F)c3)CCOCC2)cc1
",2.4028,0.863348693294,2.2025407160748856
"Cc1cc(NC[C@H](Cc2cnn(C)c2)C(N)=O)c(Cl)cc1[N+](=O)[O-]
",2.04622,0.587265651789,3.0850946914774244
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",1.9919,0.5380097208869999,2.5345060531765484
"C[C@@]1(NC(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1
",1.6469999999999998,0.906996849794,2.6786666915737545
"CS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3)ccc21
",2.4163,0.8885016955,1.976435201507087
"C[NH2+][C@H](c1ccsc1)C1(N(C)C)CCCCC1
",2.2469,0.874265773642,4.172600421990685
"O=C(Nc1ccccc1Cl)C(c1ccccc1)c1ccccc1
",5.1106,0.682259205538,1.6324270290013878
"C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",2.2642,0.834740806072,3.390467845963617
"COC1(NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=CC(=O)C=C1C
",2.1426,0.522942988294,2.784845480169864
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
",4.5545800000000005,0.585843390603,2.3557362566076616
"CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
",3.0522,0.801980909756,1.9951092404294557
"CCOc1cc2c(cc1NC(=O)c1ccc(SC)cc1OC)O[C@@H](C)C2
",4.3915,0.728818938636,2.7434805055884994
"CC(=O)C1=C([O-])c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1
",3.043,0.625622127261,2.9363845522417678
"CC[C@H](C)Cc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1
",0.2698,0.673130730687,4.877117850345629
"Cc1noc([C@H]2CCCN(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)C2)n1
",4.22112,0.782048457441,3.534153235305645
"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.8109,0.5951090492719999,4.432436779144814
"CCNc1c(C#N)cnc2c(C)cccc12
",2.8467,0.8245056795919999,2.27480078304064
"COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccn(-c2ccccc2)n1
",3.3078,0.623618246066,2.1356001599550325
"Cc1ccc(C(=O)NCCCc2c(C)noc2C)c(O)c1C
",2.97648,0.824398766841,2.245008741802142
"CCCCC(=O)Nc1ccc(C)cc1NC(=O)[C@H]1C=CC[NH2+]1
",1.56402,0.704073199292,3.536474567063931
"Cc1ccc(C)c2sc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)nc12
",4.06914,0.66025118989,2.2486935066220037
"Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)cc1
",5.06762,0.400782466018,2.45936010209306
"Cc1nsc(NCC2([NH+]3CCCCC3)CCOCC2)n1
",0.8764200000000001,0.879373575791,4.288460775834723
"CC1(C)CCC[C@]12C[C@H]2C[NH3+]
",1.4447,0.59775917538,5.279797452213043
"COc1ccc(NC(=O)NCCc2ccc(N(C)C)cc2)c(OC)c1
",3.134,0.799848053601,1.854643763649172
"O=C1NN=C(CSc2nc3ccccc3n2Cc2ccccc2)Oc2ccccc21
",4.3126,0.473751766679,2.5420437820899617
"Nc1c(NNC(=O)c2ccco2)ncnc1Nc1ccc(C(F)(F)F)cc1
",3.1711,0.496552077552,2.40988709544126
"CN(C)C(=O)c1ccc(F)c(NC(=O)[C@H]2C[C@H]2c2ccccc2F)c1
",3.4088,0.905414989227,2.782887354751693
"COc1cc(C(=O)CSc2ccc(C)cc2)cc(OC)c1OC
",3.99582,0.546453586489,1.8939380902815264
"COc1ccc(S(=O)(=O)Nc2ccc(-c3c[nH+]c4n3CCC4)cc2)cc1
",2.7248,0.746684843786,2.8991765663867373
"c1ccc(C[NH+]2CC[C@@H](NCCSc3cn[nH]n3)C2)cc1
",0.3438,0.521589851471,4.454220302791262
"C=CCNC(=O)[C@@H](C)Nc1ccc(OC)c(Br)c1
",2.5603,0.792077843932,2.587016456094947
"O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",4.2201,0.54343663564,2.395882005407412
"CC1(C)CN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC[S@@]1=O
",2.8978,0.768678560177,3.308948812590508
"O=C(c1cccnc1O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
",1.6964,0.813562635721,2.2184237636491697
"COc1ccc2c(c1)NC[C@@H](C)O2
",1.888,0.7181428469399999,2.6728234862088502
"CCNC(=O)CN1CCN(c2ccc(F)c(F)c2)C1=O
",1.3429,0.916345308498,2.1850713198669642
"C[C@@H](C(=O)NCc1ccco1)[NH+]1CCCC[C@@H]1C(=O)[O-]
",-1.5284,0.725762904666,4.749748036131254
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1ccc(S(C)(=O)=O)cc1
",2.6596,0.8500759675599999,3.612424522751813
"COc1ccc2sc(N(Cc3ccco3)C(=O)c3ccc4ncsc4c3)nc2c1
",5.3546,0.369667263938,2.5007870934669274
"CN(C)C(=O)c1cc(NC(=O)C(=O)NCCC2CCCCC2)ccn1
",1.8085,0.8011230936910001,2.2852096977151035
"CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@@H](C)CS(C)(=O)=O)CC1
",-1.37342,0.6406731097689999,4.513129055718845
"C[C@H](O)C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
",2.7248,0.7419772523100001,2.8010952270893643
"Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2F)cc1
",2.48532,0.899721025328,1.5763364946921357
"CCC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)CC1=O
",0.9969,0.793224971824,3.8866543793041135
"COc1ccc(N[C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)cc1
",2.4518,0.843547986158,2.7573768196346364
"O=C([O-])C[C@@H]1COc2ccccc2N1Cc1ccccc1
",1.5942,0.861929743567,2.892293223507897
"COc1ccc(C(=O)Nc2ccccc2NC(=O)C(F)(F)F)cc1
",3.4483,0.878237920266,1.811554482311696
"Cn1c(CCNC(=O)c2cc(Br)cnc2Cl)n[nH]c1=S
",2.2610900000000003,0.6351905888220001,2.604018173013817
"O=C1CC[NH+](Cc2cc(=O)c(OCC(=O)NCc3ccco3)co2)CC1
",-0.3242,0.725307111137,3.6061556433098136
"CC(=O)N1CCN(Cc2cc(N[C@H]3CCCC[C@@H]3O)cc[nH+]2)CC1
",0.8802,0.8713473660780001,3.9583023673811226
"COc1ccccc1[C@@H](C)N(C)C(=O)N[C@H](C)c1nc(C2CCCC2)no1
",4.1994,0.789368390907,3.2115723954984436
"Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2C(=O)[O-])cc1
",2.67632,0.324668785107,2.4807739885419315
"O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCO[C@H](c2ccccc2)C1
",0.752,0.7519231569820001,3.3933337050437338
"CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(-c4cccnc4)nn32)cc1
",2.9855,0.721458127136,3.142938115582022
"Cc1cccc([C@@H](CN[C@H](C)c2cnc(C)s2)N2CCOCC2)c1
",3.48404,0.850419356584,3.214497016210553
"COc1ncccc1C(=O)NCCC12CC3CC(CC(C3)C1)C2
",3.4265,0.8870454613359999,3.5474697674964952
"COc1ncnc(N)c1C[NH+]1CCC(c2cnn(C)c2)CC1
",-0.2366,0.842019846158,3.9614288516922502
"Cc1ccc(S[C@@H]2CCCCNC2=O)cc1
",2.75582,0.84904744152,2.645867599779397
"OC[C@@]1([NH2+]C2CC2)CC[C@H](Oc2ccc(F)c(F)c2)C1
",1.3530000000000002,0.8665644734260001,4.2723853348933885
"CC[C@@H](NC(=O)c1ccc2c(c1)ncn2C(C)C)C(=O)OC
",2.2986,0.86162697427,2.707548735798424
"Cc1cc([N+](=O)[O-])cnc1NCc1ccc(C(=O)[O-])o1
",0.86682,0.644375116981,2.8840679632236057
"CSc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccco2)N2CCOCC2)cc1
",5.4216,0.384974069802,3.024677742938863
"CC[C@@H](Nc1ncnc2c1cnn2CC(=O)OC)c1nccs1
",2.019,0.6933419470100001,3.1613799068302555
"C[C@@H]1CN(C(=O)C(C)(C)/C(N)=N/O)C[C@H]1C
",0.8734,0.322770289089,3.746337379631841
"CN1CCO[C@H](C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)C1
",1.581,0.798649397932,3.1028279438444155
"Cc1cc(C)n2nc(CCCNc3cc(C)[nH+]c(C)n3)c(C#N)c2n1
",2.08846,0.723171712041,3.5741877196931267
"Cc1cc(C)c(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c(C)c1
",4.79976,0.5508656130030001,2.7328048661927102
"CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccncc2)CC1
",1.1017,0.823399358875,2.225989687577677
"O=c1c2c3c(sc2n2c([S-])nnc2n1-c1ccccc1)CCCC3
",2.8795,0.490024112528,2.9990332435504587
"CCN(C(=O)c1cn(Cc2cccnc2)nn1)[C@@H](C)CS(C)(=O)=O
",0.6166,0.738468331828,3.0823246860981888
"N#CCC[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
",1.58198,0.887078386804,4.175016117007979
"Cc1c(C)n(C[C@H](O)C[NH2+]C2CCCCC2)c2ccc(F)cc12
",2.65424,0.870763823442,3.738066275845856
"Cc1nc(Sc2ccc(C#N)cc2[N+](=O)[O-])oc1C
",3.2225200000000003,0.620517964247,2.6761350381990727
"Cn1ccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c1
",0.8325,0.888451465308,3.84542546154188
"COc1ccc(N2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)cc1
",1.7946,0.898196657084,3.27119412342638
"CC1(C)NC(=O)N(CC(=O)NCCc2cn3ccccc3[nH+]2)C1=O
",-0.2575,0.764639352695,3.482597442336745
"CCOC(=O)c1sc(N/N=C/[C@H]2CC=CCC2)nc1C
",3.38222,0.383460492943,3.2657063157035093
"CC[C@@H](C#N)OC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
",0.50338,0.710714520511,3.366609278680678
"CCCCOc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
",3.8235,0.688278457735,1.7181673437146718
"C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(F)(F)F
",1.4589,0.844037644443,2.504929461376108
"CCC[C@@H](C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1)n1cccc1
",2.5595,0.739075657614,3.3524576241290305
"CC(=O)N1CCCCC[C@H]1C1CC[NH+](Cc2nc(C(C)C)no2)CC1
",1.779,0.906438466787,4.10945138185223
"O=C(CC1CCCC1)N1CCN(c2ncccc2F)CC1
",2.4496,0.857713660722,2.106600493067731
"CC(C)[C@@H](CNC(=O)N[C@H](C)c1ccc(Cl)cc1Cl)N1CCOCC1
",3.7104,0.7594477722349999,3.0254960504038677
"O=C1c2ccccc2C(=O)N1CCN1C(=O)/C(=N\Nc2cccc(Cl)c2)c2ccccc21
",3.799,0.464547374752,2.326658063466171
"CC[C@@H](C)n1ncc(C(=O)[C@H](C#N)c2nc3ccccc3s2)c1C1CC1
",4.8312800000000005,0.56159719675,3.575517928559168
"CCC(CC)[C@H](CNC(=O)c1ccc2[nH]cnc2c1)N1CCOCC1
",2.4297,0.809156332751,3.0108696917113864
"Cc1ccc2nc(C[NH+]3CCC[C@@H]3C(=O)[O-])cc(=O)n2c1
",-1.6998799999999998,0.774328276983,4.692585435963175
"Cc1ccc(Oc2ccc(NC(=O)Cn3nc(C)c4ccccc4c3=O)cc2)cc1
",4.44434,0.515092172991,1.929002118605812
"C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2C#N)C1
",3.90118,0.884685580299,2.5996116667645808
"Cc1n[nH]c(-c2ccc(C(=O)NCCC(=O)Nc3ccncc3)cc2)n1
",1.93372,0.63231616647,2.31434272023289
"O=C(NC[C@H](O)c1ccco1)N[C@H](c1ccccc1)C1CC1
",2.7635,0.76335525016,2.9571571824029945
"CCc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1
",1.49792,0.695289651092,3.195319098844558
"CC1=C(C(=O)Nc2ccc(Cl)cc2Cl)SCCO1
",3.9268,0.869320222007,2.4780609644534533
"CCc1ccccc1NC(=S)N1[C@H]2CCC[C@@H]1CC(NC(=O)C(C)(C)C)C2
",4.4936,0.717375256431,4.0939781486731945
"Cc1ccc(-c2ncco2)cc1NC(=O)Cc1cn2ccsc2n1
",3.54042,0.603050782673,2.587402913880128
"CC(C)[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
",4.6558,0.7319136178129999,2.5394515386589434
"COc1nc2cc(C)ccc2cc1C[NH+](Cc1ccccn1)C[C@@H]1CCCO1
",2.71092,0.683621830869,3.9783705577641837
"c1cnc2[nH]nc([C@H]3CN(c4cnccn4)CCO3)c2c1
",1.3258,0.7719340232549999,3.3111269111317494
"COc1cc(Cl)ccc1C(=O)NNC(=O)NCC(F)(F)F
",1.8549,0.746965329814,2.173424114937664
"CCC(C)(C)O[C@H]1CCC[C@@]([NH2+]C(C)C)(C(=O)[O-])C1
",0.5947,0.783379153812,4.969512834674818
"C[C@@H](NC(=O)c1ccc(Cl)cc1O)c1ccc(N)cc1
",3.1188,0.7504259482969999,2.301357607569537
"CS(=O)(=O)NCCCCCC(=O)[O-]
",-1.1541,0.5635837119120001,2.7905234604160665
"O=C(OC[C@@H]1CC1(Cl)Cl)c1ccn(-c2ccccc2)n1
",3.2229,0.633127987964,2.848167217959148
"OCc1cccc(N2CCCCC2)c1
",2.1692,0.776598766027,1.6778299290317271
"CC(C)N(C[C@@H](C)O)C(=O)Nc1nccs1
",1.7662,0.852849827668,3.0169617430476547
"COc1cccc(Nc2ncccc2C(=O)Nc2ccc(Br)cc2)c1
",4.8486,0.617119162753,1.8385396977151025
"C[NH2+][C@@H](Cc1ncccc1C)c1cccc(C)c1
",2.17544,0.8759944903479999,3.4060379539248484
"C=CCCC[C@@H](C)[NH+](C)Cc1nc2ccccc2o1
",2.5873,0.610197402802,4.145237347495331
"CCc1ccc(C(=O)N2CCC[C@H](c3nncn3C)C2)cc1
",2.3973,0.874345058309,2.6020242303039165
"C[C@H]([NH2+]C1C(C)(C)C1(C)C)[C@H](C)C(=O)[O-]
",-0.2411,0.724074503038,5.049408702261911
"CC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)c1
",3.9869,0.81872722241,2.5498076373060954
"CC[NH+]1CCC[C@@H]1CN(C)/C(N)=N/O
",-1.3107,0.242744705487,5.502254144858633
"O=C(CSc1ccccc1)N[C@@H]1CCC[NH+](CCc2ccccc2)C1
",2.1849,0.748996360653,3.693645946453763
"CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1C
",2.64642,0.636800016106,2.8926221540435595
"COC(=O)CNC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1
",0.4516,0.785039297816,2.2430999019534656
"Cc1c(NC(=O)[C@H]2CCC(=O)N2)c(=O)n(-c2ccccc2)n1C
",0.70152,0.8896808451780001,2.7498882765855
"Cc1ccc(C)c(NC(=S)NNC(=O)[C@H]2C[C@H]2c2ccccc2F)c1
",3.5638400000000003,0.566669552436,2.9035213251291427
"CC(C)(C)c1cc(NC(=O)NCc2cc(F)ccc2F)n(C(C)(C)C)n1
",4.5355,0.803365854282,2.4558529008348984
"NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1
",1.9903,0.789346762129,1.7830127356867111
"O=c1c(NC[C@@H]2CCCO2)c(-c2ccccc2)c1=O
",1.5405,0.851976423374,2.6050555109473734
"C[C@H](NC(=O)N[C@@H]1CCC[C@@H]1CO)c1ccc(-c2cncnc2)cc1
",2.6648,0.777807710248,3.2513612241692074
"CO[C@H]1COc2cc(Br)ccc2O1
",2.1928,0.760800649824,2.948773590158954
"CCOc1ccc(C(=O)N2CCC[NH+]([C@H]3CCN(CC4CC4)C3=O)CC2)cc1
",0.8270000000000001,0.8005176877600001,3.975024474274502
"OC[C@@H]1CCC[C@@H]1C[NH2+][C@@H]1CCOC2(CCC2)C1
",1.0601,0.7985079223379999,5.184981147625731
"CCN(CC)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
",3.8484,0.7113620907729999,2.614890032163265
"Cc1cccc(-c2cnc(Br)nc2)c1
",3.2145200000000003,0.713891914506,2.1678890472305987
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCNC1=O
",0.19082,0.753724902456,3.063671415321765
"Cc1cccc(C(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
",3.13992,0.5817362642130001,2.6594850687442233
"CCOc1ccc(/C=N/NC(=O)CO)c2ccccc12
",1.6809,0.647557384137,2.103778143569576
"CC(C)[C@@H](NC(=O)Nc1ccc2oc(=O)ccc2c1)c1ccccn1
",3.7068,0.6910597158059999,2.7388947187969763
"CC(C)[C@H](C)[NH+](C)Cc1nc2c(N)cccc2o1
",1.4692,0.813596869592,4.405351919967961
"CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1
",2.2767,0.716015292258,3.2037095068406116
"N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)nc1
",2.07698,0.8152985332699999,2.2581399832596367
"CC(C)c1cc(C(=O)NC[C@](C)(O)CN2CCOCC2)c2ccccc2n1
",2.1712,0.8166897228030001,2.8728820691946275
"COc1cccc2c(=O)c(C(=O)Nc3ccc(NC(C)=O)cc3)cn(C)c12
",2.7578,0.739854066657,2.0498631926072512
"Cc1cc(C(=O)/N=c2\[nH]c3ccccc3n2C(C)(C)C)on1
",2.76192,0.7459938579369999,3.05989132692194
"C[C@H]([NH2+]C1CC1)[C@H](C)Cc1cccc(Br)c1
",2.742,0.8509925854610001,3.9751478350301017
"O=Cc1ccc(OCC(=O)Nc2c(O)cccc2F)cc1
",2.3613,0.654750701435,1.9965972058298218
"Cc1cc(CCC(=O)N2CCC[C@@H]2c2ccc[nH]2)ccc1Br
",4.38192,0.825424476038,2.8551077467874335
"COc1cccc(OCC(=O)N(Cc2ccc(F)cc2)C2CC2)c1
",3.4043,0.7656939960670001,1.867790722542056
"CN(Cc1ccccc1)c1nc2nonc2nc1N1CCC[C@H](CN2CCCC2=O)C1
",2.488,0.598938155287,3.3021156502614017
"CCc1ccc(CC)c(NC(=O)Cc2ccc(OC)c(OC)c2)c1
",4.0098,0.805970672644,1.8691877982494896
"CCc1ccccc1Cn1c(N)nc2cc(Br)cnc21
",3.3867,0.784681623017,2.3711279411404256
"C[C@H](NC(=O)N[C@H](C)c1ccncc1)c1ccc(N2CCCC2=O)cc1
",3.3298,0.850969439384,2.8646520583686392
"Cc1cn(-c2nc(-c3ccccc3)oc2-c2ccccc2)c(=O)[nH]c1=O
",3.15622,0.60976185342,2.3840959510021222
"Oc1cc(Cl)c2cn[nH]c2c1
",1.9219,0.635324117769,2.5805119988282463
"CSc1ccccc1NCC(=O)N(C)Cc1ccc(F)cc1
",3.6181,0.804642405626,1.998283903092464
"CNC(=O)c1cc(OC)ccc1Br
",1.8173,0.867076236766,1.73531447528355
"C[C@H]1CCCCN1C(=O)[C@H]1CCC[NH+](Cc2cccc(F)c2)C1
",2.0216,0.910184053043,4.182707453274089
"CCCNc1cc(C)ccc1C(=O)N1CCCC[C@H]1CO
",2.80392,0.8709229389740001,2.512208490569259
"Cc1c(NC(=O)N2CCc3cc(F)ccc3C2)cccc1N1CCOC1=O
",3.68092,0.8544500790389999,2.4026384493505084
"CC[C@H](C(=O)N1CCC(S(=O)(=O)NC)CC1)c1ccccc1
",1.7204,0.903619317344,2.748923275520996
"Cc1ccn2/c(=N/C(=O)c3cccc(C[NH+]4CCCC4)c3)[nH]nc2c1
",0.8906200000000001,0.7573110341120001,3.988381267788865
"CCOC(=O)C1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3c2C)CC1
",3.82312,0.57297066209,3.2369691145062163
"Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3nc(C)c(C)o3)C2)nc1
",1.42846,0.899086075758,4.258839156678781
"C[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)[NH2+]CCC1=NC=N[C@H]12
",-0.2866,0.7359352755040001,4.848487169874164
"COc1ccc(CC(=O)N[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1
",2.168,0.866104720324,2.387282456432916
"N#CCN1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1
",2.57868,0.809331362444,2.813075064617607
"C[C@H](O)C[C@H](C)C[NH2+][C@@H](c1ccccc1)C1CCCC1
",2.8883,0.782871508327,4.072011815772665
"CC[C@@H](NC(=O)Nc1cnn(CCOC)c1)c1cccs1
",2.8638,0.81995344382,2.8192359221207592
"Cc1ccccc1[C@@H](C)NC(=O)N(C)Cc1ncnn1C
",2.02612,0.940047049424,2.7761323677441005
"CC(=O)NCCCNC(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1
",3.0641,0.692192444261,2.390389697715104
"COC(=O)N(C)CC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
",2.4057,0.8675895648,4.16443079728764
"C[C@@H]([NH2+]C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1N(C)C
",3.1807,0.8467042232709999,3.34869389094435
"COC(=O)c1cc(NC(=O)N(C)CC(C)(C)O)ccc1C
",2.01622,0.8367941271279999,2.2592609630895115
"Cc1ccc(N)cc1SCC(=O)NC1(C#N)CCCC1
",2.6219,0.657380131425,2.5197814547320974
"CCCN(CC(C)(C)C[NH3+])C(=O)N1CCC[C@H](C)C1
",1.8184,0.819348389069,3.5542325574303018
"C[C@@H](CCC(C)(C)C)NC(=O)N[C@H]1CC[NH+](Cc2ccccn2)C[C@H]1C
",2.3889,0.728930973054,4.5966783416212245
"CC[C@H](C)N(CC)c1cc([C@H](C)O)cc[nH+]1
",2.1788,0.833098681565,4.5331389067490795
"O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)Nc1cccc2nsnc12
",4.6253,0.396889914136,2.3844618803763247
"COc1ccccc1Oc1c(C)oc2cc(OC(=O)[C@@H](C)Cl)ccc2c1=O
",4.43502,0.349587892457,2.8115059558343045
"Cc1cc([C@H]2OCCC[C@H]2CCl)c(C)s1
",4.07144,0.68665365663,3.603485625338835
"CC(=O)Nc1ccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1
",4.49594,0.446984943705,2.240476887333191
"CC[NH+]1CCN(CC(=O)NCCc2cccc([N+](=O)[O-])c2)CC1
",-0.5261,0.54374976795,3.214672080666141
"C[C@H](CCc1ccccc1)NC(=O)[C@H]1COc2ccc(NC(=O)c3cccs3)cc2C1
",4.689,0.541826463214,2.9419285178296235
"COc1ccc(C2=NO[C@@H]([C@H]3C=C(c4ccc(F)cc4)N=N3)N2)cc1
",3.3173,0.913235486177,3.8379409397610855
"Cc1ccc(CN(C)C(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)cc1
",5.15042,0.554872304656,2.209963082511946
"O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(Cl)ccc1Cl
",3.4488,0.75310450244,2.1376990935827784
"Cc1ccc(CNC(=O)N(C)[C@@H](C)c2ccc(C)cc2)cc1
",4.20604,0.86477633396,2.24620574714773
"O=C(c1ccc([O-])nn1)N1CCC[C@H]1C1CCCC1
",1.345,0.813227436037,3.3002004060522667
"C[C@H](O)[C@H](C)[NH2+]CC(=O)NC1CC1
",-1.4023,0.523904358337,4.3575913515663665
"O=C(Cc1ccc[nH]1)NCCC(=O)N1CCCCC1
",1.0759999999999998,0.845634248816,2.2574427896783633
"CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CC[NH+](CCC(N)=O)C2
",0.0279,0.656583760233,3.9975759745031465
"O=C(Cl)[C@H](Cl)c1ccccc1
",2.7319,0.513290114608,2.582666484139665
"Fc1ccc(-c2noc(-c3ccc[nH]c3=S)n2)cc1
",3.60029,0.7065064377600001,2.3863051673007423
"C=CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1C
",2.85072,0.78268180582,1.9879649718221848
"C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.1432,0.76091527072,4.719692321515112
"Cc1ccc([C@H](C)NC(=O)[C@H]2CC(=O)N(C)C2)cc1
",1.65052,0.905596288864,2.6641582547931613
"CC(=O)N/N=C/c1ccc(O[C@H](C)C(=O)[O-])cc1
",-0.3262,0.591627812131,2.995014572264493
"CC(C)c1ccc(NC(=O)c2n[nH]c(C(C)C)n2)cc1
",3.3038,0.881003018494,2.3207686625243054
"Cc1cc2ncn(CCC(=O)NN)c2cc1C
",1.03314,0.47793473263,2.2867726374870365
"Cc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",3.90962,0.677938462288,3.1565233914498627
"C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)C2
",4.1101,0.51237771675,3.206930967161449
"O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCC1
",3.2789,0.8738330828120001,2.697940216368288
"CC1(NC(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)Cc2ccccc2C1
",0.4283,0.633559158832,3.653914333285932
"CC(C)(C)Oc1ccc(NC(=O)CNC(=O)c2cc3ccccc3[nH]2)cc1
",3.7137,0.626264024579,2.0595101723643374
"CCC[NH+](CCOCC)C1CCC([NH3+])CC1
",-0.1291,0.606374258827,5.376916161652306
"C#CCNC(=O)NCCOc1cccc(C)c1
",1.3062200000000002,0.600426455948,2.10116850491748
"Cc1cc(C(=O)N2CCC(c3nnsc3-c3cc(C)no3)CC2)on1
",2.81774,0.7041568007719999,3.0240512361766427
"Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2N)cc1F
",3.86072,0.8190170698970001,2.352981509165293
"CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O
",3.5993,0.409096430313,2.8775230411793444
"Cc1ccccc1N1CCN(S(=O)(=O)CCC2CC2)CC1
",2.2469200000000003,0.839434440154,2.0693786921401216
"C[C@@H]1CCCC[C@@H]1Oc1ccc(C=O)o1
",3.0496,0.708317690476,3.554555034998941
"CC(C)Cc1cc(C(=O)NCC(C)(C)C[C@H](C)O)[nH]n1
",2.1351,0.718833454355,3.317351232058256
"Cc1csc(SCc2ccc(C(=O)Nc3ccccc3C(N)=O)cc2)n1
",4.09502,0.604336396387,2.0199193023534736
"C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1
",2.81368,0.835103629757,2.82106352293134
"COc1cccc(C(=O)NNC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c1
",0.5687,0.624386023943,3.3819632449740027
"C[C@H]1C[C@@H](N[C@@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)C[NH+]1C1CC1
",0.4658,0.745698993575,5.8077727987923895
"CCC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](N2CC[NH+](C)CC2)C1
",-3.1687,0.572546062443,5.986695499406314
"CC[C@H](NCCS(=O)(=O)C(C)(C)C)c1ccccc1Br
",3.7031,0.815997622617,2.9017158184152967
"C[C@H](Oc1ccccc1)C(=O)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1
",4.9113,0.435730752626,2.8310349285912366
"Cn1ncc2c1CCC[C@@H]2NC(=O)C(=O)Nc1ccc(CC[NH+]2CCCC2)cc1
",0.7736,0.664331933724,3.8953108495834416
"CC(C)(C#N)[C@]1(O)CCc2ccccc2C1
",2.45618,0.781270894076,3.34416238542853
"Cc1[nH]c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nc1Cc1ccccc1
",4.0773199999999985,0.464153566387,2.9705233480014415
"CCN(CC)[P+]1(N(CC)CC)NC(=O)c2ccccc2C(=O)N1CCCl
",3.4722,0.525184090161,3.8611066292253082
"CC(=O)NC1CC[NH+](Cc2ccc(-c3ccccc3)o2)CC1
",1.63,0.908951529041,3.3173202321867565
"CCOC(=O)[C@@](O)(CC)[C@H]1CCCC(C)(C)CC1
",3.2971,0.6091549864379999,3.4796140863729863
"CCCOc1ncnc(Oc2cc(C)ccc2C)c1N
",3.25674,0.8902644475329999,2.295866894292537
"CCOc1ccc(N(C)C(=O)c2ccc(F)cc2O)cc1
",3.2066,0.925761674918,1.936646272952064
"CCOc1ncccc1CNC(=O)Nc1cccc(CC)c1
",3.3644,0.843033535125,1.9320837967471969
"Cc1nc(CN2CCN(Cc3cnc4ncccn34)CC2)no1
",0.73852,0.7148116531990001,2.7145384155077696
"CNC(=O)c1cn[nH]c1[C@]1(C)CCCN(C(=O)Cn2cccn2)C1
",0.5461,0.872049252224,3.428910761787206
"Cc1cc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c(C)s1
",3.2875400000000004,0.913920199201,2.7093889501024986
"Cc1nnnn1-c1cccc(NC(=O)NC[C@](C)(O)c2ccsc2)c1
",2.06142,0.650314977904,3.104862216088419
"O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CNc1cccc(Cl)c1
",4.1746,0.761587784385,2.3806214894636604
"C=CC[NH2+]Cc1cc(Br)c(OC)c(OCC)c1
",2.1058,0.620665569648,3.4273687095001315
"Oc1cccc(-c2nc([C@H]3CN4CCC[C@@H]4CO3)no2)c1
",1.9779,0.915162146211,3.3595735463219256
"O=C([O-])[C@@H]1CC[C@@H](CNC(=O)N2CC[NH2+]CC2)O1
",-3.1275,0.57818488165,4.873802321667104
"CCCc1cc(NC(=O)N[C@H](CC)c2cccc([N+](=O)[O-])c2)n(C)n1
",3.5536,0.577312943643,2.887861330507372
"C[NH2+][C@@H](c1ccc(Cl)cc1F)[C@@H]1CCc2ccccc21
",3.4434,0.872917450688,3.666256156177368
"CCCOc1ccc(CCC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cc1
",2.0777,0.824433367074,3.6754314409210807
"CCC(=O)Nc1ccc(C(=O)CSc2ccc(F)cc2)cc1
",4.1492,0.618129358927,1.7659365085515208
"Cc1cc(NC(=O)CSCC(=O)O[C@H]2C[C@@H](C)CC(C)(C)C2)no1
",3.41272,0.772561426656,3.3974804154200395
"O=C(NCc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1cccnc1
",4.5177,0.522628677312,2.0321662688652893
"CN(C[C@H]1CC=C(c2ccc(Cl)cc2)O1)C(=O)CSc1nc(-c2cccs2)n[nH]1
",4.5671,0.514477820535,3.4617284320010238
"Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CC[C@@H](OCCC(C)C)C2)c1
",2.77692,0.8209688093080001,2.8834304985644033
"CCOC(=O)[C@@H](NC(=O)c1nccn2ccnc12)[C@H](C)CC
",1.4369,0.8244201707459999,3.233385825890652
"C=CCNC(=O)CN1CCN(c2nccn3cnnc23)CC1
",-0.4515,0.782577474903,2.610904607186756
"Cc1occc1-c1nnc(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)o1
",0.87392,0.8723882951209999,3.0576747965559137
"CS(=O)(=O)CC[NH+]1CCC[C@@H]1CN1CCOCC1
",-1.5895,0.697883220072,4.598592366915971
"CCCn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1
",3.2582,0.8866880478129999,2.5841643456024284
"O=C([C@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1)N1CCN(c2ccc(F)cc2)CC1
",2.7106,0.6238304395090001,3.0976006206756024
"CCCN1CCO[C@@H]([C@H]([NH3+])Cc2cccc(Cl)c2)C1
",1.6038,0.899567496985,3.5585629885209737
"NC(=O)c1cccc(CSc2ccc(N)cc2Cl)c1
",3.3134,0.658899009423,2.03994792755935
"CCN(C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1)S(C)(=O)=O
",3.4845,0.5224656328989999,2.3803443187205406
"Cc1ccc(Cl)cc1-n1ncc2c1ncn1nc([C@@H]3CCCO3)nc21
",3.27652,0.542927354842,3.1971037275385727
"Cc1cc(NC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)n(C)n1
",2.58012,0.668903091132,2.1145723064107558
"Cc1ccc(N2CCN(c3nccn4c(=O)n(CC(=O)NC5CCCCC5)nc34)CC2)cc1
",1.97492,0.64438589276,2.4906319107827346
"CCOCCCNC(=O)C1CCN(c2ccccc2)CC1
",2.4458,0.784041902818,1.7825641752871508
"CC(C)OCCOC(=O)Nc1cccc(N)c1
",2.2423,0.6105952889490001,2.0219369582726348
"CCN(CC)C(=O)Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12
",4.7539,0.598811510758,2.0337719295677577
"COc1cccc([C@H]2CC(c3ccccc3)=Nc3c(C(=O)Nc4ccccc4)cnn32)c1OC
",5.2665,0.417043165638,2.8667051423633527
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)c1ccncc1
",2.5216,0.873169871399,3.73225651455524
"Cc1c(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cccc1[N+](=O)[O-]
",4.723319999999998,0.350101917606,2.3565948360511393
"O=C([O-])COCC(=O)Nc1ccc2c(c1)CCCC2
",0.2704,0.845476316129,2.4544694563450307
"Cc1cccc(N2C(=O)[C@@H](Cc3ccccc3)N=C2N2CCN(Cc3ccccc3)CC2)c1
",4.12672,0.5785409077870001,2.781444830036749
"CCOc1cccc(CN2CCc3ccccc3[C@H]2CO)c1OC(F)F
",3.7784,0.788752945044,2.868591604042063
"C[C@@H](c1ccc(F)cc1F)N1CCN(c2nccnc2N)CC1
",2.2202,0.942413916908,2.8492646190411204
"Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\[O-])CN(C)C(=O)c2cccs2)c1C
",2.20148,0.576890859204,3.0554174493298816
"CC1(C)[C@H](N2CCOCC2)[C@H](Cl)S1(=O)=O
",0.4591,0.650552718969,4.023433702261912
"CC(C)[C@H](NC(=O)COc1ccc(C#N)cc1)c1nc2ccccc2[nH]1
",3.3268800000000005,0.7018315187649999,2.6216042859547444
"CC[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(=O)(=O)c1cccc2cccnc12
",1.2164,0.8528301066509999,5.220606441022972
"N#Cc1ccc([C@@H]([NH3+])CO)cc1F
",-0.02732,0.691937832439,3.7216619418073065
"Cc1ccc(OC(=O)C[C@H]2CCS(=O)(=O)C2)cc1C
",2.03364,0.631477584703,2.690659115035592
"CCCN(CCC)C(=O)NCc1ccc(C)cc1N(C)C
",3.3926199999999995,0.8190731373819999,2.2389181143592958
"C#CCNC(=O)c1ccc(NC[C@@H](C)Oc2cccc(F)c2)nc1
",2.4631,0.766546729545,2.8440940197057567
"CC(C)NC(=O)c1ccc(NCC(=O)NCc2ccccc2F)cc1
",2.6922,0.720729048325,1.8358209065063136
"CSc1ccc(CNC(=O)C2CCN(C(=O)c3ccnc(-c4ccccc4)c3)CC2)cc1
",4.6391,0.536861431567,2.125951816837624
"Cc1cccc(N2CCN(Cc3cccc(N)[nH+]3)CC2)c1
",1.7135200000000002,0.939960189899,2.943800240860922
"CC(C)n1ncc(C(=O)Nc2nc3c(s2)COCC3)c1C(F)(F)F
",3.2643,0.897142528302,2.8961551816123965
"C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)Nc1ccccc1F
",0.919,0.730749280594,3.82712539859018
"Cc1nc(Cn2ccc([C@H]([NH3+])C(C)C)c2)sc1C
",2.54874,0.904273897897,3.97551441527862
"O=C1C[C@H](C(=O)N2CCCn3cncc3C2)c2cc(F)ccc2N1
",1.8805,0.874516311466,3.261889052166902
"CCS(=O)(=O)NCC(=O)OCc1ccccc1
",0.6691,0.773762054755,1.8813660908421923
"CN(C)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1OCc1ccccc1)N2
",5.7939,0.517832450344,3.2878716063190208
"CCCc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CCO2)n1
",0.6679999999999999,0.8602442694069999,3.6378860829065753
"Cc1ccc(C(=O)Cc2cc(C#N)c(C#N)cc2O)cc1
",2.86938,0.866661770409,2.354432479848617
"c1ccc(COc2ccnc(NCc3ccco3)n2)cc1
",3.2607,0.7388132687350001,2.063094169882719
"CC[C@H]1CS/C(=N\c2cc(OC)c(Cl)cc2OC)N1
",3.4597,0.904723102959,3.5916443221361836
"N#CCCN(C(=O)c1csc(Br)c1)C1CC1
",3.02888,0.848039781303,2.6422278459777013
"Cc1noc(C)c1CCC(=O)[C@H](C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",3.27732,0.6961433248409999,3.3383302845206786
"Cc1cccc(N(CCC#N)C(=O)Cc2cccnc2)c1C
",3.18782,0.837912724738,2.2922734812562364
"CCCN(C)S(=O)(=O)c1ccc(N)cc1Br
",2.0618,0.869988909776,2.2462726511725077
"CCOc1cc(CN(C)c2ccc3nnc(C)n3n2)ccc1OC(F)F
",3.06922,0.63517347456,2.58672896259327
"Cc1oc(-c2ccc(C(=O)NCCC(C)C)cc2)nc1CN1CCc2ccccc21
",4.98862,0.578536628307,2.258062404831213
"CCn1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)cc1=O
",2.245,0.8236634242649999,3.7963208269632673
"CCc1c(C(=O)N2CCC[C@@H](C(C)(C)C(=O)OC)C2)[nH]c(C)c1C(C)=O
",3.13952,0.635839761015,3.204493764396398
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",2.5749,0.8776040920229999,3.707679905286504
"Cc1ccc(C(=O)N2CCN(CN3C(=O)[C@H]4CCC[C@H]43)CC2)cc1
",1.72122,0.8003847686300001,2.940445511193833
"Cc1sc2[nH]c(=S)n(C[C@H]3CCCO3)c(=O)c2c1C
",2.91643,0.8593920596819999,3.132983944777692
"CCC[NH+](C)C[C@H]1CCN(C(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)C1
",0.6743,0.805114505318,4.180369103235851
"O=C(CCSc1ccccn1)N1CCC(Oc2ccc(F)cc2)CC1
",3.7729,0.713790278336,2.182490013837338
"CC[NH2+][C@H](C)c1sc([C@H](C)OC)nc1C
",1.80322,0.841841863002,4.7344683176465265
"CCn1nccc1[C@H]([NH2+]C)[C@]1(N(C)C)CCC[C@H](C)C1
",1.6478,0.8972003877660001,4.658140398768617
"Cn1ccnc1[C@H](NC(=O)c1ccsc1)c1ccc(Cl)cc1
",3.6544,0.771748948645,2.6588923621720486
"CC1=N/C(=C\c2ccc(OC(C)C)cc2)C(=O)N1c1ccc2ccccc2c1
",5.4331,0.556871634497,2.3436273523549715
"CO[C@H]1OCCc2ccccc21
",1.9043,0.634643607746,2.88935056639313
"CCCCN(C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1)c1ccccc1
",5.14102,0.424144117642,2.0867061236542543
"CSc1ccccc1C(=O)N1CCC[C@H](C)[C@H]1C[NH3+]
",1.8911,0.864355016216,3.5489129159520316
"O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Cl
",2.5174,0.668691483126,2.3302740161500117
"C[NH+](Cc1cc2c(cc1Cl)OCO2)C[C@H]1CC(=O)N(C2CCCC2)C1
",1.8745,0.8714823077930001,4.0859556657884815
"CCC(=O)N1CCC(N2CCN(C(=O)c3cccc(F)c3)CC2)CC1
",1.9845,0.844283792288,2.0613277258841176
"CCSC(SCC)C1N=NN=N1
",2.9778,0.639914757155,4.486342918873901
"CC(C)c1nc(C(=O)N2C[C@@H]3C[NH2+]C[C@@H]3C2)n[nH]1
",-0.8067,0.7540024497460001,4.7531887470064715
"C[C@H]1CN(c2cc3c(cc2Cl)[C@H](O)C(=O)N3)C[C@@H](C)O1
",1.9391,0.836040363189,3.6848917274399446
"COC(=O)[C@@H](CC(C)C)NC(=O)Cc1c(C)nc(C)[nH]c1=O
",0.6331399999999999,0.764462214235,2.9353786827480253
"O=C(NCCC(F)(F)F)NC1(c2nccs2)CCCC1
",3.164,0.8848652548389999,2.8833418942925366
"NC(=O)C1CC[NH+](C/C=C/c2ccccc2)CC1
",0.48,0.812480166205,3.5788145384179506
"CC(C)(C)c1ccc(NC(=O)NCc2nnnn2-c2ccccc2)cc1
",3.2815,0.7433037377959999,2.0429020466362164
"CCOc1ccc2c(c1)C[C@@H](C(=O)N[C@@H](CC(N)=O)C1CCCCC1)CO2
",2.5769,0.7655793182359999,3.1700522945467653
"Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cccc1-n1nnc2cccnc21
",2.10122,0.513535915511,3.267350449433581
"O=C(Nc1cccc(F)c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1
",3.7701,0.762647634235,2.389669546684388
"COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c([S-])nc2c1
",1.1014,0.457137602601,2.7977982691436747
"CONC(=O)c1ccc([N+](=O)[O-])cc1I
",1.4906,0.524328733845,2.373209272650069
"Cc1noc(C)c1[C@H](C)[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.20044,0.8869043056829999,5.5204959341281965
"Cc1cc(C)c2c(c1)CN(C(C)C)C2=O
",2.66764,0.684162078032,2.317329657265456
"COc1ccc2nc(NC(=O)N[C@H](C)c3cc(OC)c(OC)c(OC)c3)sc2c1
",4.2134,0.5745477340990001,2.6379201291927217
"CC(C)Oc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cc1
",4.9359,0.603743152334,2.7374140440845256
"C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(CC(N)=O)CC1
",0.7368,0.880687172463,2.3527099085600867
"Cc1csc([C@@H](NC(=O)C2[C@H]3CCCC[C@@H]23)C2CC2)n1
",3.45502,0.9028070201,3.75505078115224
"C[C@@H]1CN(C(=O)NCc2cccc(CO)c2)C[C@@H](C)S1
",2.2143,0.90095419664,3.1059457744538275
"CCCCOc1cccc(NC(=O)N[C@@H]2C[C@H]2C)c1
",3.3954,0.75668388529,2.5753584892466623
"C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1
",4.4214,0.5794493783829999,2.4407111845100857
"O=C(N[C@H]1CC[NH2+]C1)[C@H]1CCCO[C@@H]1c1ccccc1
",0.6062,0.86472925203,4.209296904635631
"Cn1cc(CCC(=O)Nc2cc(-c3ccncc3)n[nH]2)cn1
",1.7765,0.7562594421109999,2.5999683091098333
"CN(CC(C)(C)C)C(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-0.0749,0.741526310592,3.5674273990592607
"COCCN(C(=O)[C@H]1CCCCC[C@@H]1[NH3+])[C@H]1CCSC1
",1.1577,0.785089228715,4.16026768621801
"CC(=O)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)NC2CC2)CC1
",1.4612,0.841781225536,2.5864902526907123
"CCC[NH2+][C@@H](C)c1csc(N(C)C2CCC(C)(C)CC2)n1
",3.5825,0.8493677321240001,4.219663136974871
"C[C@H](CCl)CS(=O)(=O)Nc1cnn(C[C@@H]2CCCO2)c1
",1.6787,0.781739565249,3.5443990711571236
"O=C(Nc1ccccc1NCC(F)(F)F)c1[nH]nc(C2CC2)c1Cl
",4.167,0.721843587353,2.6802202165774314
"CC[NH+](CC)CCNC(=O)c1cc(C)n(C)n1
",-0.61698,0.7245011889,3.67595654839574
"C=CCn1c([O-])c(C(=O)[C@H](CC)Oc2ccc(F)cc2)c(C)c(C#N)c1=O
",2.4674,0.5514587229810001,3.4425333530945776
"O=C([O-])COc1cc2ccccc2cc1O
",0.6741,0.834649440861,2.397754629194486
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCOC[C@H]1CC(C)C
",3.1745400000000004,0.836301463555,2.8471719477371384
"C[C@H]1OCC[C@@H]1C(=O)N1CCCC[C@@H]1CNC(=O)c1ccccc1
",2.2225,0.923234449034,3.2212008187384336
"COC(=O)c1cc(NC(=O)NCc2ccccn2)c(F)cc1F
",2.4681,0.847293022597,2.0849933787430643
"C=CCc1cc(OC)cc(C[NH+](C)Cc2cccc(Cl)c2Cl)c1O
",3.651,0.713493550084,3.777489721063224
"CCSC1(CNC(=O)c2c(CC)noc2C)CCOCC1
",2.5775200000000003,0.872330155651,3.215251182361765
"Cc1cc(NC(=O)C[NH+](C)Cc2cccc(Cl)c2)on1
",1.28982,0.88349813265,3.7838383718053015
"Cc1csc(NC(=O)CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)n1
",1.1792200000000002,0.8661856854960001,3.9769023673811232
"C[C@H]1CC(C(=O)Nc2ccccc2N(C)C2CCCC2)C[C@H](C)O1
",4.2075,0.863396984356,3.1620181159547998
"CC(C)S(=O)(=O)N1CCC(Oc2ncccn2)CC1
",1.058,0.837980019465,2.531204241057175
"C[C@H](CC1CCCC1)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1
",4.6868,0.765826197765,2.499717768634463
"CC(C)N1CCO[C@H](c2noc(CC(=O)C(F)F)n2)C1
",1.228,0.821509308538,3.4712216635135937
"C/[NH+]=C(/NCc1cc(C)on1)NCc1cc(Br)cs1
",0.7528199999999999,0.575464705808,3.5041412512168253
"CC[NH+](C)C[C@H]1CCN(C(=O)c2cc(C)ccc2O)C1
",0.6973199999999999,0.865585207456,3.821419071157123
"C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
",2.218,0.523012638099,2.393850628166236
"CC(C)[NH2+]Cc1ccc(-c2cscc2Br)cc1
",3.6494,0.864022262483,3.4631425433790177
"O=C(Nc1nncs1)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",2.7807,0.8758419710809999,3.335747458767707
"CC(C)(C)[C@H](NC(=O)N1CCC[C@H](CO)C1)c1cccs1
",3.2492,0.8856927909810001,3.1767825991156275
"CC(C)N(C)C(=O)C1CCN(C(=O)c2n[nH]c3ccccc23)CC1
",2.2819,0.941382609373,2.277486076091052
"O=C(c1ccc(O)c(Cl)c1)N1C[C@H]2CC[C@@H]1C[NH+](Cc1cscn1)C2
",1.8216,0.862045249513,5.173307961473354
"Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c1C
",3.0604400000000003,0.900063407856,2.0224677900228887
"CCN(CC1CC1)[C@H](C[NH3+])c1ccc(Br)c(C)c1
",2.77242,0.85523328263,3.4450032692817603
"O=C(c1ccn(CCCO)c1)C1CC1
",1.4632,0.7264538289650001,2.5309137217868134
"CCCN(CC)C(=O)N(CC(=O)[O-])C(C)(C)C
",0.6887,0.7258704594850001,3.1276658662770505
"C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4)cc3c2C1
",4.545,0.6852697191699999,2.428300019553353
"O=C(CSc1cccc2cccnc12)NCCc1ccccc1
",3.6858,0.6846264557870001,1.8751153385846937
"Cc1cnn(-c2ccc([C@H](C)NC(=O)[C@@H]3CCCN3C(N)=O)cc2F)c1
",2.04012,0.878838661672,3.1588819959985788
"O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cc(F)cc(F)c1
",2.4663,0.868876524866,3.5912715999766402
"CC1=c2ccccc2=[NH+]C(=O)[C@H]1Cl
",-1.295,0.540825772392,4.5007120516974135
"C[C@@H]1CC(CC[S@@](=O)Cc2ncn(-c3ccccc3)n2)C[C@@H](C)C1
",3.9784,0.767809160617,3.8387774073671967
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",0.6386,0.83426523947,4.458279103936415
"O=C1CCC[C@H]1CCOc1cncc(Cl)c1
",2.8731,0.8049049765270001,2.9018890044616708
"CCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(C)c2=S)CC1
",1.94269,0.7888807913600001,2.5354054284244056
"FC(F)(F)[C@@H]1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)CCO1
",3.1594,0.7078859368970001,3.0756531757676346
"Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)n(-c2ccccc2)n1
",3.01274,0.503900583969,2.3849038970606937
"COc1ccc(C(=O)Oc2ccc(/C=C\[N+](=O)[O-])cc2OC)cc1
",3.1704,0.344987288846,2.0730507144377803
"Cc1nc(C)c(CC(=O)NCCCc2cccc(Br)c2)c(=O)[nH]1
",2.4407400000000004,0.7584537439910001,2.3634611672046013
"COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1
",2.8894,0.8330009689869999,2.308261749002618
"C[C@H]1C[C@H](N)C[NH+](Cc2ccc(O)cc2O)C1
",-0.1502,0.596354431695,4.8602900722881115
"C[C@@H](C(=O)NCc1ccco1)n1nc(-c2ccc(F)cc2)ccc1=O
",2.5198,0.772369522709,2.6149482399237383
"Cc1cc2ncn(CC3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2cc1C
",4.07722,0.670177800348,2.317113698508816
"CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(O)cc1
",3.7951,0.486133364691,2.190321225342407
"CN(C(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1
",4.7714,0.519986543929,2.049491067578117
"CCn1c(CNC(=O)Cc2cccc(OC)c2)nc2ccccc21
",2.9237,0.7520380086640001,1.8937431718829936
"CN(CCOc1ccccc1)C(=O)c1cccc(C#N)c1
",2.70928,0.841919699978,1.8316105435090928
"COc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1NC(C)=O
",2.7957,0.888604829822,2.8855384333549043
"CC(C)(C)C(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1
",3.9806,0.596949149207,2.2547871817713543
"CCOC(=O)[C@@H](F)Oc1ccc2c(c1)CCC2
",2.4128,0.7556420768109999,2.8222398450676067
"N#Cc1nccn1-c1ncc(C(F)(F)F)cc1Cl
",2.81118,0.796753145276,2.8554490209683667
"O=C(OC[C@H]1CCCCO1)c1cnc(-c2ccccc2)nc1
",2.8695,0.8060136871510001,2.5076377890528607
"CC[C@@H](CNC(=O)N1CCC(CO)CC1)Oc1cccc(C(F)(F)F)c1
",3.2767,0.78990315131,2.8464940988445586
"C[C@H](NC(N)=O)C(=O)N[C@@H](CO)C(=O)[O-]
",-3.7298,0.375208938424,3.468141900642477
"CCNC(=O)COc1ccc(C[NH+]2CC[C@@H](C)C[C@@H]2C)cc1
",1.4048,0.843005307941,4.116388556097434
"COc1cccc(C2=[NH+][C@@H](c3ccccc3)C(=S)N2)c1
",1.1943,0.841030996126,3.5203546753293637
"CC(=O)N[C@H]1C(=O)Nc2ccc(F)cc21
",0.955,0.7321181766600001,2.74688234356943
"CC(=O)N(CCc1ccc(F)cc1)CC1=CCC[NH+](CCO)C1
",0.424,0.730580050588,4.014326867561832
"CN1CCN(C(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)CC1
",2.303,0.823614523938,2.144264423376482
"C[NH+]1CCN(c2ncc3c(n2)CCN(Cc2cccc(Cl)c2)C3)CC1
",1.023,0.900975625558,3.2966084543009835
"C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H](C(N)=O)C2)C1=O
",0.1775,0.766474578243,2.9070993036908863
"O=C1NCCc2ccc(S(=O)(=O)N3CCC[C@@H](c4ncc[nH]4)C3)cc21
",1.2639,0.871532111822,3.1248946917113845
"Cc1cc(C(=O)NNC(=O)Cc2ccncc2)cc(C)c1OC(F)F
",2.3035400000000004,0.813307706327,2.2685234769793183
"CCN[C@@H](c1cnccn1)C1([NH+](C)C)CCCC1
",0.5845,0.817445830024,4.328767365689552
"CC(C)[NH+]1CC[C@@H](C[NH2+][C@@H](C)C[C@@H]2CCCCC[NH2+]2)C1
",-0.8524,0.595317807356,6.574703412731187
"COc1cccc2c1OC[C@H](C(=O)NCc1c(C)n[nH]c1C)C2
",1.90264,0.908855558203,2.9164887610529546
"Cc1ncccc1N1CC(=O)NCC1=O
",-0.14718,0.715334889116,2.530514437485236
"CCCC[C@@H](C(=O)OC)C(=O)[C@@H]1CCc2ccccc2C1
",3.34,0.5844592409139999,3.0492675741639585
"O=C(COn1nnc2ccccc21)N1CCCCC1
",0.8724,0.834074737061,2.22441130616188
"CCCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.0471,0.7393235407269999,1.8393999681691218
"COc1ccc(Nc2nc(N3C[C@@H](C)O[C@H](C)C3)nc(N)c2[N+](=O)[O-])cc1
",2.3328,0.598802368084,3.171290776065246
"CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)cc1
",4.2252,0.688987555766,2.860203312758264
"Cc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
",4.72972,0.473623758712,3.3738088518754883
"CCc1cc2c3c([nH]c2cc1S(=O)(=O)N(C)Cc1ccco1)CCCC3=O
",3.663,0.7058042153949999,2.7552866905829614
"COc1ccccc1/C=C\c1nc2ccccc2[nH]1
",3.7419,0.746333733418,2.0212115808871545
"CCc1ncc(C(=O)N2CCN(c3cccc(OC)c3)CC2)s1
",2.6765,0.8605310896230001,2.15705375898782
"COc1ccc(NC(=O)CSC2=NC(Cl)=N[C@@H]3N=CN=C23)cc1
",2.1828,0.847537271582,3.6034708159211646
"C[C@@H]1C[C@@H]([NH3+])CN(c2ccc(F)cc2[N+](=O)[O-])C1
",1.1906,0.643883099218,3.689240146027617
"C[C@H]1CC[C@H](C[NH3+])CN1[C@@H](C)c1cc(F)cc(F)c1
",2.3682,0.89770562341,4.026590884179803
"COc1cc(OC)cc(N2CC[C@H](N(C)C(=O)CC3CCC3)C2)c1
",2.9311,0.796005856477,2.7609051056786083
"COc1ccc2c(c1)[C@@H]([NH3+])[C@H](Oc1ccc(C)cc1)CC2
",2.68042,0.937747652679,3.2743445885055484
"Cc1ccc(NC(=O)CCc2csc(NC(=O)c3ccccc3)n2)cc1Cl
",4.92852,0.5906215192059999,1.942451636163696
"C[C@H]1CC[C@H](N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1
",0.17800000000000002,0.664945464707,3.072834105479916
"O=C(c1cn(-c2ccccc2)nn1)N1CCCCCC1
",2.2835,0.842493894974,1.9389186637095608
"C[NH+](C)C1CCN(c2ccc(NC(=O)CCCn3ccnn3)cc2F)CC1
",0.9494,0.767300573672,3.2160046831167435
"Cc1cccc(NC(=O)NCC(=O)Nc2cc(C)ccc2F)c1
",3.2027400000000004,0.798475118725,1.7680440998969118
"Cc1ccc(C(=O)NNC(=O)c2c[nH]c3nccc(Cl)c23)s1
",2.66102,0.627204945679,2.5788553671123164
"O=C1CN(c2ccc(NC(=O)c3ccc(Cl)cc3F)cc2Cl)CCN1
",3.321,0.841120182295,2.1692540933194984
"CCOc1ccccc1[N-]S(=O)(=O)[C@@H]1C(C)=NC(C)=C1C(=O)N1CCCCC1
",3.5499,0.7077292517589999,3.702223633333501
"O=C(Nc1ccc(Cl)nc1)N[C@@H](CO)c1ccc(Cl)cc1
",3.2435,0.743182905012,2.4984069260321022
"CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
",1.803,0.643068681366,3.6361177511553535
"Cc1cnn(C2(C(=O)[O-])CCN(C(=O)c3cscn3)CC2)c1
",0.02942,0.8182071594320001,3.3336382455242264
"C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)C)cc2)c2ccccc21
",3.8032,0.617914978018,2.7074825603830206
"C[C@]1(C(=O)N2CCN3C(=O)NC[C@H]3C2)CCC[NH2+]1
",-1.6617,0.622735956119,4.653827661033619
"COc1cc(C)c(C(=O)N(C[C@H]2CCCO2)C2CCCC2)cc1OC
",3.57602,0.7698124833519999,2.6825174706929684
"Cn1c(=O)n(C)c2cc(C(=O)N3CCC[C@@H](n4nc(-c5ccco5)ccc4=O)C3)ccc21
",2.171,0.495120743144,3.091580451523241
"C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1Cc1noc(C(C)(C)C)n1
",2.5506,0.759657091528,4.32257626075118
"CCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3c(F)cccc3F)n2)ccc1C
",3.48412,0.617251179232,2.257156655301861
"Cc1cc(C)c2c(c1)[C@]1(Nc3ccccc3C(=O)N1C)C(=O)N2
",2.60604,0.784027664658,3.5656348571202425
"CC[C@H](C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)cc1
",3.861,0.543294228129,2.6135981988195702
"Cc1ccc(N2C(=O)C[C@]3(CCN=N3)C2=O)cc1
",1.85302,0.7111608037389999,3.679310255613439
"CC1=C(C(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)C[C@H](C)N1c1ccccc1
",3.90014,0.588810539389,3.301898545541434
"C[NH+](Cc1cnc2ccsc2c1)C1(CO)CCSCC1
",1.5691,0.90833329798,4.420189953843953
"O=C(Nc1cccc(-c2noc(C3CCCC3)n2)c1)c1ccccc1
",4.6465,0.7211634935850001,1.9084842923096976
"Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)c2cc[nH]n2)n1
",3.0796,0.730417588531,3.259195944998403
"CC(=O)N1CCC[C@@H](Cc2ccc(NCCN3CCCC3=O)n[nH+]2)C1
",0.731,0.837589465233,3.8371600763267697
"ClCc1nc2cccnc2n1CCc1cccs1
",3.4743,0.668876961644,2.356456935425877
"CSCC[C@@H]([NH2+]Cc1cccnc1)C(=O)[O-]
",-0.9834,0.6980085707770001,4.303820777036922
"CC(=O)c1cccc(NC(=O)CSC2=NC(=O)[C@H]3SC(=S)N(c4ccccc4C)C3=N2)c1
",4.07092,0.488631148867,3.449287890238372
"C[C@@H](C[NH2+]C1CCN(C(N)=O)CC1)Oc1ccccc1Cl
",1.2138,0.8680495233859999,3.681469246762219
"COc1ccc2c(c1)CCN(C(=O)[C@H]1CN(C)c3ccccc3O1)CC2
",2.5198,0.8317138964640001,2.7200654834599423
"CC1CCN(c2nc3c(c(=O)[nH]2)C[NH+](Cc2c(F)cccc2F)CC3)CC1
",1.4256,0.8622003360680001,4.04606919259754
"CC[C@H]1CCC[C@@H]([C@]2([NH3+])C[C@@H]2C)C1
",2.2233,0.679802798412,4.411101514254304
"C[C@@H]1CN(C(=O)[C@@H]2CCCCC[NH2+]2)C[C@@H]1C
",0.6068,0.710229178661,4.714705386417816
"CC[C@H](C)[C@H](C(=O)Nc1nnc(N)s1)c1ccccc1
",2.8887,0.879741033101,2.9959850601681133
"C#CCOc1ccc(CN2CCC[C@H](c3nncn3C)C2)cc1
",2.2067,0.796512228909,2.88270392311248
"C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1CCC(=O)N1
",1.4161,0.904954254122,3.294528855603754
"O=[N+]([O-])c1ccc(-c2nc(CSCc3nnc(C4CC4)o3)co2)cc1
",3.9436,0.445670691884,2.6717012361766432
"CCCC[C@H]1CCC[C@H]1NC(=O)Nc1ccc(C(=O)NC)c(Cl)c1
",4.18,0.690939970718,2.8957483415237864
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(F)c([N+](=O)[O-])c1
",4.442,0.178849062741,2.302339634933139
"CC1=C[C@@H]([C@@H]2NN=C3SC(c4ccccc4)=NN32)N=N1
",2.3355,0.907269867048,4.408801548340957
"CCOC(=O)C[C@@H](Br)c1ccccc1
",3.0758,0.604294176702,2.4204664968481837
"Cc1ccccc1C[C@H](C[C@@H]1Cc2ccccc21)C(=O)[O-]
",2.63362,0.841048029231,3.274095357736317
"CC(C)[NH2+]C[C@]1(c2ccccc2Cl)CCC[C@@H]1C
",3.3696,0.8441844246870001,4.0315900863729865
"CC(C)[S@](=O)c1ccc(C(=O)NCc2cccnc2-n2cccn2)cc1
",2.7133,0.7223014302869999,2.950631936682397
"C[C@H]1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
",3.3793,0.6082737257949999,2.7082771659059386
"CSC[C@@H]1CCN(c2cc[nH+]c(CN3CCN(C(C)=O)CC3)c2)C1
",1.3541,0.8134868596629999,3.8619713264143933
"Cc1cccc2cc([C@H]3NC(=O)c4c(sc5c4CCCC5)N3)c(Cl)nc12
",4.99102,0.557424132105,3.223424868075326
"Cc1ccc(N2C[C@@H](C(=O)NCC3CCN(C(=O)c4ccccn4)CC3)CC2=O)cc1
",2.41152,0.805487037121,2.674627344962552
"CCOc1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1
",3.4992,0.667257923978,2.5420936830441416
"COc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1
",3.1837,0.7487736847759999,3.066002149029206
"COc1ccc(N2CC[NH+](CCN3CCOCC3)CC2)cc1
",-0.2677,0.8389677179539999,3.2085503394352783
"Cc1c(C(=O)[O-])cccc1-n1c(C)cc(/C=C2/C(=O)NC(=S)N=C2[O-])c1C
",0.32296,0.622293394323,3.463991293766367
"C[C@@H]([NH2+][C@H](C)[C@@H]1COc2ccccc21)c1cnn(C)c1
",1.6092,0.926703505785,4.251130034396147
"Cc1ccc(F)cc1C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",3.94422,0.8728503586290001,2.3609840354444938
"COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1
",4.9034,0.500253333185,2.027508480372012
"COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)C3CC3)cc2)cc1
",2.5047,0.731453256141,3.0524690732097604
"Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)no1
",2.01402,0.784730288892,2.403327143811952
"CNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1
",2.09742,0.677196892978,2.359682358530048
"O=C(N[C@H]1COc2ccccc2C1)N1CCN(c2ccccc2F)CC1
",2.661,0.897455910135,2.5857815482372697
"Cc1ccc(S(=O)(=O)N/N=C\c2cc(Br)c(C)o2)cc1
",2.97134,0.6689492787,2.4988453058809483
"CC(C)[C@H](NC(=O)NC[C@H](C)Oc1ccccc1)c1nnc2n1CCC2
",2.6881,0.7948461258990001,3.187360998077581
"CCN(CC)C(=O)c1ccccc1NC(=O)N(C)[C@@H](C)CC#N
",2.93448,0.868459312951,2.7605378811140358
"COC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CCN(C(=O)OC)C2
",3.3726,0.609634697109,2.5834759618380225
"O=C(NC1CCCCC1)c1cn2c(n1)CCCC2
",2.2819,0.872851530614,2.3287515653242803
"COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](N3CCOCC3)C[C@@H](c3ccccc3F)[NH+]12
",2.5666,0.584092054761,4.616010096450719
"CCOC(=O)[C@H](/C(C)=N/NC(=O)OC)C(C)C
",1.5536,0.456152690277,3.083601470941733
"CCc1ccccc1NC(=O)Nc1ccc(OC)cc1
",3.9016,0.855664396441,1.5193368480230165
"CCCN(CC(=O)NC)C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1
",1.3352,0.765035967544,2.769209911491604
"O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2SCc2nnnn2-c2ccccc2)CC1
",4.4455,0.3623863041480001,2.2876677045286145
"COc1ccc2cc(C(=O)N(Cc3ccc(C)o3)C(C)C)[nH]c2c1
",4.12872,0.7375286381849999,2.338979531888985
"COc1cccc(C(C)(C)C[NH2+]C2CC[NH+](CC=C(C)C)CC2)c1
",1.5497,0.736069857266,4.306807316045127
"Cc1cccc(C2=CCN(C(=O)c3cnn(C)c3-n3cccc3)CC2)c1
",3.44872,0.713524336083,2.588555643309816
"O=C(NCCc1ccccc1[N+](=O)[O-])NCc1cccnc1
",2.0317,0.632784798756,1.9894442363076368
"Cn1ccnc1CN1CCCN(C(=O)c2cccs2)CC1
",1.8297,0.8744279771410001,2.195445133673026
"Cc1nc(N)nc(N2CCC2)c1CCC(=O)[O-]
",-0.7401800000000001,0.771287120686,2.9488107289977474
"Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccc3c(c2)OCO3)n1
",3.5075199999999995,0.463881812909,2.398881713289674
"O=C(c1ccc2[nH]ccc2c1)N1CCC(Cn2cc(C3CCCC3)nn2)CC1
",3.9694,0.7221702203779999,2.582792530760903
"CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1
",3.31962,0.594617835703,2.1670806813711323
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2nc([O-])c3cnn(C)c3n2)n1
",2.25532,0.499040907904,2.9004575492217075
"Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CNCC3)c(-n2cccn2)c1
",2.65072,0.742739474121,3.030014936449108
"Cc1cc2c(Cl)ncnc2n1S(=O)(=O)c1ccccc1
",2.63012,0.680479611774,2.371350685501328
"CCOc1ccc(NC(=O)NC[C@@H](O)C[NH+]2CCC(C)CC2)cc1Cl
",1.5359,0.59330828683,3.756860021381716
"Cc1ccc(CCN(Cc2ccco2)C(=O)CC2(O)CCCC2)cc1
",3.85452,0.805557073741,2.3808858515612585
"CC[C@@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)[O-]
",-0.1705,0.7464004264569999,3.6340681617213706
"COC(=O)[C@@H](CNC(=O)c1ccc(Cl)cc1)Oc1ccc(F)cc1
",2.8295,0.807178781477,2.367568940351397
"CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccco3)cc2)c1C(F)(F)F
",3.9131,0.642364652167,2.259872633420059
"Cc1nnc(NC(=O)c2coc(NC(=O)C3CC3)n2)s1
",1.4353200000000002,0.8910778802529999,2.514369092094734
"COc1cccc([C@H]2CCCC[NH+]2CCOCCO)c1
",0.8140000000000001,0.738363489722,4.197579442509909
"CN1CCN(Cc2csc(-c3ccoc3)n2)c2ccccc21
",3.8595,0.711653448345,2.5349349548198923
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(Cc1nc(-c3ccsc3)no1)C2=O
",3.4349,0.814336259428,3.916772316654503
"C[NH2+]Cc1cc(Cl)c(OCCC(C)C)c(OC)c1
",2.4667,0.8270538299,2.9857441544063565
"COc1ccc(NC(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)c(C)c1
",0.8197200000000001,0.815763761407,3.5520993099909592
"COc1ccc([C@H](NC(=O)N2CCc3ccc(F)cc3C2)C2CCOCC2)cc1
",4.0699,0.813587837015,2.8147553550779456
"CC(C)c1nc(CNC(=O)c2ccc(N3CC[NH+](C)[C@@H](C)C3)nc2)no1
",0.2412,0.814472320564,4.099128255218809
"Cc1cc(C)n(CC(=O)NNC(=O)c2cccc(I)c2)n1
",1.56574,0.614562670926,2.187731949344636
"CNC(=O)c1scc(-c2ccc(F)cc2)c1-n1cccc1
",3.7045,0.76401876801,2.342118235816786
"NC1=NC(=O)[C@H](CC(=O)NCc2cccc(Br)c2)S1
",1.4121,0.8756005558329999,2.7639552074772578
"Cc1ccc(-c2cc(NC(=O)CSc3nnc4ccccn34)on2)cc1
",3.42352,0.534355421702,2.3421752384515138
"Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3N3CCCC3=O)c2n1
",4.99432,0.576662824909,2.3725495078513124
"COC(=O)c1cccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)c1
",4.0805,0.496854094692,2.3925791776133494
"Cn1ncnc1CCNc1cncc(Br)c1
",1.6272,0.933559281983,2.586266535549001
"CC(C)[NH2+]Cc1cncc(N2CCC[C@H]2C(C)C)n1
",1.5732,0.884874896107,4.019158690786401
"C[C@@H]1COC[C@@H](C)N1C(=O)CSc1nnnn1C
",-0.062,0.7385352073970001,3.4274630094499106
"CC[C@@H](NC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-])C(C)C
",1.419,0.756421878721,3.654455270563489
"CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c3ccccc13)[NH2+]CC2
",3.8547,0.6859801141590001,3.381778991650398
"CCC[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)CCO1
",1.1918,0.866227170248,2.5022227060217475
"O=C(CCNC(=O)c1nc2ccccn2n1)NCc1cccc(F)c1
",1.3047,0.715391920735,2.269445466945873
"CCCN(CC[NH2+]C)C[C@@H]1Cc2ccccc2S1
",1.6086,0.815018817373,4.009034769100623
"Cn1cc(C(=O)NCc2ccon2)c(C(C)(C)C)n1
",1.6356,0.919922577845,2.72295633997422
"COc1ccc([C@@H](CO)N(C)C(=O)Nc2cnc(-c3ccccc3)s2)cc1
",4.016,0.650213365428,2.8997227390510862
"O=C(Nc1cc[nH]n1)[C@H]1CCCN(C(=O)C2CC2)C1
",0.9968,0.8646272375599999,3.0762340657259264
"Cc1nc(-c2cccc(NCc3cnn(C)c3C)c2)n[nH]1
",2.43414,0.770548950078,2.4134997742783235
"COc1cc(C[NH+]2CCS[C@H](C(C)C)C2)cc2c1OCCO2
",1.6227,0.920044232241,4.556227512073322
"CC[C@H](C)N1C(=O)[C@](C)(CC)NC(=O)C[C@@H]1C
",1.6906,0.822373832667,3.744617478924028
"C[C@H]1[C@@H]([NH3+])CC[NH+]([C@@H]2CCCC2(C)C)[C@@H]1C
",0.4888,0.665461289321,6.045045197704217
"CC1CCN(c2cc(NC(=O)COc3ccc(C(C)C)cc3)ncn2)CC1
",3.8538,0.8120387708869999,2.182430657142717
"C[C@@]1(NC(=O)Cc2c[nH]c3cc(Cl)ccc23)CCS(=O)(=O)C1
",2.0572,0.901247677677,3.0321179791779937
"C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCC[NH+](CC(C)(C)S(C)(=O)=O)C1
",1.0177,0.77514342499,4.690486340369677
"C[n+]1c(NNC(=O)COCC(F)(F)F)sc2ccccc21
",1.7478,0.656696824324,3.038561392315458
"CC[C@@](C)([C@@H](NC)c1ccc(Cl)cc1)[NH+](C)C
",1.9137,0.826885549507,4.036677549913934
"O=C(C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccncc1
",1.8379,0.614634273077,3.1943964028709333
"CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)CN1CCCc2cc(Br)ccc21
",4.347,0.732627487022,3.14118909659468
"Cc1ncsc1CCSc1nnc(-c2ccco2)n1CC(C)C
",4.293819999999998,0.5715550747370001,2.673844668078728
"Cc1ccnc(-n2nc(-c3ccccc3)nc2C2(C(N)=O)CC2)c1
",2.15462,0.8007855980040001,2.6007877813655838
"Cc1cc(C)n2nc(SCc3cccc4ccccc34)nc2n1
",4.1866400000000015,0.5101283829950001,2.2201053298050617
"CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccs1
",4.4793,0.69845307373,3.656927708072344
"CC(C)OCCCNC(=O)N[C@@H]1CCC[C@@H]1CO
",1.2617,0.6091332796100001,3.0562780863729864
"CC(=O)Nc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
",2.3432,0.7177307444200001,2.678096423872219
"CC[NH+](CC)C(C)(C)[C@@H](O)c1ccc(F)cc1C
",1.87082,0.828877894208,3.95306645108476
"COCC[C@@H](C)C(=O)Nc1ccc2c(C)n[nH]c2c1
",2.4824200000000003,0.867758173978,2.8132553526151387
"CN1C(=O)C[C@@H](NC(=O)c2ccccc2C(F)(F)F)[C@@H]1c1ccc(Cl)cc1
",4.0606,0.818988370033,3.100673270867741
"CCOC(OCC)[C@@H]([NH3+])CC1CCCC1
",1.5763,0.662606756335,3.6981427831298683
"CCS(=O)(=O)N1CCC(Oc2ccc(C#N)cc2)CC1
",1.75118,0.8543265882269999,2.187377333852977
"Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
",3.9605,0.500040322534,3.0671132915858834
"Cc1cc2ncn(C[C@@H](O)COc3c(C)ccc(C)c3C)c2cc1C
",4.0183,0.7369375360320001,2.8138747084337936
"Cc1cc(C(=O)OCc2ccc(Cl)cc2Cl)c2c(C)nn(C)c2n1
",4.24894,0.625952815857,2.227711125668341
"COc1cccc(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
",0.569,0.807739309387,2.608418227850553
"O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1
",1.9549,0.5962592872300001,1.7559894233234845
"Cc1ccc2nc(NC3=NC(=O)[C@@H](CC(=O)[O-])N3)nc(C)c2c1
",-0.34706,0.8234125410959999,3.7080615938931913
"O=Cc1ccc(OCCOc2ccc(F)cc2)cc1
",3.096,0.5837201353320001,1.6658847477203231
"Cc1cccnc1CN1CCO[C@@H](c2ccc(Br)cc2)[C@@H]1C
",4.11452,0.791536158623,3.1670824571282665
"CC(C)(C)OC(=O)N1C(=O)N(CC#N)C(C)(C)C1=O
",1.48788,0.535084448433,3.0014162512168254
"COc1cc(C[NH+]2CC[C@H](N[C@@H](C)c3nccs3)C2)cc(OC)c1
",1.6683,0.8056740223409999,4.4250135277685345
"CSCc1noc(CCC(=O)Nc2nc3c(cc2C#N)CCC3)n1
",2.25928,0.859215346108,2.787761232083664
"N#Cc1ccc(COC(=O)c2nn(-c3ccccc3F)cc2Br)cc1
",4.00258,0.5992822343909999,2.2994640205753427
"C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc2ccccc12
",4.7629,0.6004896556139999,2.6342488129771606
"CC(C)[C@@H](O)C[C@@H]1CCCCC[C@@H]1O
",2.3346,0.6872693473199999,3.3003174967616253
"Brc1cc2c(cc1C[NH+]1CCC[C@@H](Cn3cncn3)C1)OCCCO2
",1.6969999999999998,0.843804757966,4.396240956848774
"CCOc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)ccn1
",0.3719,0.894242222352,5.049977653421188
"NC(=O)[C@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2cc(F)ccc2F)c2ccccc21
",3.0741,0.907594911878,3.4007003309862567
"CC(C)(CN1CC(=O)N[C@@H](C2CC2)C1=O)S(C)(=O)=O
",-0.4534,0.788181020191,3.4919237569870467
"COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H]2c2cccnc2)c1C
",2.7904400000000003,0.8743186886290001,2.755281913944968
"Cc1nc(C2CCCC2)sc1C(=O)NC[C@H](c1cnn(C)c1)[NH+](C)C
",1.45822,0.8258582228839999,3.879847493909188
"COc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)cc1OC1CCCC1
",3.4502,0.720910264322,3.6965424483640184
"CCCCCNC(=O)[C@H](C)Oc1ccc(C#N)c(F)c1
",2.77108,0.77554184991,2.489431174003105
"Cc1ccccc1N[C@H](C(=O)[O-])c1cccc(C2CC2)c1
",2.77552,0.910587526094,2.8508150094740845
"C[C@H]1CCC[NH+]([C@@H](C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1
",-0.92912,0.787544098334,4.794210927219498
"CN(CC[NH+](C)C)C(=O)c1csc(I)c1
",0.5692,0.812793408548,4.140930426496225
"C[C@H](Cn1cccn1)OC(=O)COc1ccc2ccccc2c1
",3.047,0.649214810575,2.6459222928024917
"Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2CCCn2cc[nH+]c2)cc1
",2.40492,0.510018180791,4.2580738051435
"C[C@H](OC(=O)c1cccc(Nc2cnn(C)c2)c1)C(=O)Nc1ncc(Cl)cc1Cl
",4.0495,0.547760654179,2.8272329497055413
"CC(=O)[C@@H]1CCCCC1(C)C
",2.7918,0.5638083566800001,2.9762079165004067
"N#C/C(=C\c1ccc(N2CCOCC2)cc1)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1
",-1.97202,0.6095987605919999,4.317396123136056
"O=C(COc1ccccc1[N+](=O)[O-])Nc1ccnc(-c2ccccc2)n1
",3.0693,0.534200989523,2.01517348946366
"Cc1cccc(C(=O)NCCc2csc(C(C)C)n2)c1[N+](=O)[O-]
",3.45562,0.634008390062,2.333229882863943
"Cc1ccc2nc(SCC(=O)NC(C)(C)C)n(C)c(=O)c2c1
",2.24872,0.6976181234639999,2.1379520403679835
"O[C@H](CCNc1cc(-c2ccccc2)nc2ncnn12)c1ccccc1
",3.3269,0.5504475064859999,2.7415181747686344
"Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(Cc4ccccc4)CC3)=C2)cc1
",2.20262,0.735827741515,2.4995379693366644
"Cc1cc(C)n2c(C[NH+](Cc3ccccc3)CC3CCOCC3)cnc2n1
",2.35784,0.729953007099,3.9286095585606913
"Cc1cccc(C)c1NC(=O)C[NH+]1CCN(CC(=O)NC2CCCCC2)CC1
",0.8913399999999999,0.689664605583,3.158502929278047
"CCn1cc(C(=O)N(C)CC2CCCC2)cn1
",2.1652,0.804472956638,2.2657733126097863
"Cc1cccc(O[C@@H](C)C(=O)N2CC[C@@H](C(=O)[O-])[C@@H]2C)c1
",0.74922,0.834066679791,3.634703203566433
"CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC(C)(C)C)c(C)c1
",2.42672,0.8949381114689999,3.474794902483452
"O=C1c2cnc(N3CCCCC3)nc2CN1CCC1=CCCCC1
",3.3132,0.782494699181,2.6873170943475486
"CC(=O)Nc1ccc(NC(=O)[C@H](C)Oc2c(-c3ccccc3Cl)oc3ccccc3c2=O)cc1
",5.4778,0.37267405229,2.663247144111605
"O=C(N/N=C/c1ccc(O)cc1)[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1
",3.4236,0.530547803564,3.0382268429424206
"CC(C)(NC(=O)[C@@H]1CCCO1)c1ccc([N+](=O)[O-])cc1
",2.1251,0.677880618735,2.7723685166604484
"CCC[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(SC)c(F)c2)C1
",1.2593,0.594044390943,4.09477832465136
"C[C@@H]1CN(C(=O)[C@@H]2CCCN(C(=O)COc3ccccc3)C2)C(C)(C)CO1
",2.3299,0.8126655070800001,3.199500735579416
"CCCOc1c(C[NH2+][C@H]2CCC[C@@H](C)C2)cccc1OC
",3.1261,0.826701424693,3.824669203890164
"Cn1cc(S(=O)(=O)NCC2CCC(C(=O)[O-])CC2)cn1
",-0.7453,0.8052688221590001,2.854419571615214
"C[C@H](NC(=O)NCCCc1ccc(N(C)C)cc1)C(=O)N1CCCCC1
",2.3854,0.734383678232,2.525282191573748
"CC[C@@H](NC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)c1ccc(C)cc1
",2.68952,0.824808489781,3.0499356991421696
"CC(=O)Nc1ccc(S[C@H](C)[C@H](C)O)cc1
",2.5064,0.792693117833,2.8734165453895097
"CCc1onc(C)c1NC(=O)NCC(C)(C)[NH2+][C@@H](C)c1ccccc1
",2.77012,0.7172034020520001,3.732131564621085
"O=C(N[C@@H](CCCO)c1ccccc1)c1cc(Cl)ccc1O
",3.2892,0.7518417533949999,2.376055212225223
"COc1ccc(F)cc1[C@@H](C(=O)[O-])[NH+](C)CCn1ccnc1C
",-0.65488,0.766857310068,4.289857114673587
"O=Cc1ccc(OCc2ccon2)c([N+](=O)[O-])c1
",1.9743,0.458121693306,2.540845290245308
"CC(C)c1ccc2nc3c(cc2c1)CN(Cc1ccccc1)CCO3
",4.7528,0.661177446817,2.2379618789585187
"Cc1ccccc1NC(=O)CCN1CC[S@@](=O)C(C)(C)C1
",2.16652,0.930242528413,3.0999843571340215
"COC(=O)c1cc([N+](=O)[O-])cn2ccnc12
",1.0291,0.434983781059,2.491817706117562
"C[NH2+][C@H](Cc1ccc(C)c(C)c1)[C@H]1CN(C)CCO1
",0.73834,0.882684485657,3.9756513774904936
"O=C1c2ccccc2C(=O)c2c1ccc(C(=O)NC[C@H]1CCCO1)c2[N+](=O)[O-]
",2.279,0.5493829714239999,2.7804915308692664
"COc1ccccc1CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1
",4.4519199999999985,0.685627435026,2.185142406536865
"COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)cc1OC
",3.6713,0.596705598472,3.3871741539397253
"O=C(CCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(F)cc1
",2.7732,0.758419584728,1.799890197602256
"CC1(C)CC(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])CC(C)(C)[NH2+]1
",2.5991,0.35749766041000003,3.3986883189870127
"COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccccc3F)cc12
",2.6569,0.696518445087,2.148466245238831
"CCc1cnc(C[NH+](C)Cc2c(Cl)nc3sccn23)s1
",2.283,0.7814158143340001,4.363920080885694
"CCC[NH2+]CC1(C[C@@H]2Cc3ccccc3S2)CCCC1
",3.6273,0.771127095214,4.163755502555907
"Cc1cc(NC(=S)N(Cc2ccccc2)Cc2ccncc2)ccc1Cl
",5.44262,0.577134362365,2.028665181771352
"[NH3+]CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
",1.4569,0.825625469255,3.491883266005168
"CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1
",3.3061,0.431666011528,4.721897380060229
"COC(=O)c1cc(C[NH+]2CCC(CC(=O)N3CCCC3)CC2)c(C)s1
",1.65052,0.8143053485799999,3.5457894810303814
"COCc1cc([N+](=O)[O-])ccc1NCc1nc(-c2ccccc2)cs1
",4.4768,0.477740520884,2.2375185438689518
"C[C@H]1CCC[C@H](CNC(=O)N2CCC(OC[C@@H]3CCCCO3)CC2)C1
",3.5724,0.8027001665539999,3.3837439955074573
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C(=O)CCCC2=O)cc1
",2.6833,0.7668139252860001,2.650653208194901
"Cc1ccc(NC(=O)c2csc(Cc3ccccc3)n2)cn1
",3.68962,0.777437752209,1.994640424494451
"CCCOc1ccc(Oc2cc(C(N)=[NH2+])ccn2)cc1
",1.1271,0.617527332048,2.5606696415452834
"C=C1C(=O)O[C@H]2C3=C(C)CCC[C@@]3(C)C(=O)C[C@@H]12
",2.5637,0.373821193061,4.31773114396878
"CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)Nc1cccnc1
",1.0172,0.8801178640790001,2.6934124019121537
"CC(=O)C1=CC(C(=O)N2CCO[C@@H](c3ccccc3)C2)=NC1
",1.5565,0.8583734318870001,3.2901758786555657
"CC[C@@H](CC(=O)NOCC(N)=O)C(C)C
",0.5918,0.622591177363,3.2377355980072995
"CCc1ncc(CN(C)C(=O)c2ccc(OC(C)C)nc2)s1
",3.1599,0.809019294473,2.5195871655095825
"CCN1C[C@H](c2nc3ccccc3n2Cc2cccc(C)c2)CC1=O
",3.72882,0.70872831762,2.6120254609421547
"COC(=O)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
",4.0323,0.8360822323579999,1.6463449466921176
"CC[C@H](C)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
",0.9742,0.7397545116859999,2.328049635541566
"CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC
",2.0619,0.796421318244,2.712595357275997
"C[NH2+][C@@H](C)c1ccn(CCC(F)(F)F)c1
",1.6947,0.805248186357,4.314530035877122
"CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1
",3.0121,0.708260965935,1.8547901372755435
"Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@H]1c1ccncc1
",4.414619999999998,0.6599520712479999,2.694645110990308
"CC(C)(C)N1CCN(C(=O)CCCC(=O)[O-])CC1
",-0.1507,0.722872614253,2.7364038875303773
"CCCCCn1nc(C(=O)N2CC[C@H](O)C2)c2ccccc2c1=O
",1.7935,0.854823003002,2.6054127979863004
"CN(C)C(=O)c1cc(NC(=O)COCc2ccccc2Cl)ccc1F
",3.3362,0.839239466392,1.996857925139853
"CCOc1ccc(C2=CCN(C(=O)c3ncncc3Cl)CC2)cc1
",3.4582,0.83446994447,2.394036817367944
"O=C(C=C(C1CC1)C1CC1)Nc1nc(CN2CCOCC2)cs1
",2.6602,0.810307082553,2.6813635491976093
"C[C@@H](Cc1ccc(Br)cc1F)[C@H](C)[NH2+]C1CC1
",2.8811,0.854271205646,4.083294673659754
"C[C@@H](CCCO)NC(=O)N1CCN(c2ncnc3sccc23)CC1
",1.6839,0.8652613013179999,2.901594068889312
"Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23
",2.32772,0.8312131495880001,4.280627891594406
"C[C@H](C1CC1)N(C)C(=O)c1cccc(C[S@@](C)=O)c1
",2.4356,0.8297588628229999,3.1646792781137343
"C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2oc3cc(O)ccc3c2Cl)SC1=S
",5.7542,0.427189310834,3.1521626359962465
"Cn1nccc1CNC(=O)Nc1cccc(OCc2ccc(F)cc2)c1
",3.4599,0.697001487072,2.0517993356175057
"CC1(C)CC[C@@H](CNC(=O)c2coc(S(N)(=O)=O)c2)c2ccccc21
",2.512,0.870919748351,3.2723650094371384
"COc1cccc(OCCN2CC[NH+](C3C[C@H](C)O[C@H](C)C3)CC2)c1
",1.2305,0.847983204742,4.275747762630745
"CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3cccc(F)c3)CC2)cc1
",2.2961,0.732035131322,2.050002054716213
"C=CC[C@@H](O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",3.92,0.7093071351829999,5.744546093285457
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",3.73082,0.765519646586,2.4309778379388014
"COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Cl)cc1Cl
",5.0996,0.594409866783,1.9165067310687915
"Cc1ccc(C#N)c(N[C@H]2CCc3cc(N)ccc32)n1
",2.9433,0.8102106541959999,2.9058520646913637
"O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1
",3.0843,0.6089190654159999,4.361367350920258
"COc1ccc([C@@H]2CC(=O)c3cc(C(=O)NCc4ccc(C)cc4)c(=O)[nH]c3C2)cc1
",3.53462,0.650411415135,2.7058148164797977
"CCN(CC(C)(C)O)C(=O)Cc1ccc(C[NH3+])cc1
",0.5904,0.805185161478,2.912975640357097
"Cc1ccsc1[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1cccc(C)c1C
",4.82766,0.587315961625,3.2994553400552977
"CC(=O)Nc1nc(C(=O)O[C@H](c2ccccc2)c2nccs2)cs1
",3.5044,0.6892721184199999,2.8936375471501794
"CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)C1
",1.9803,0.7725466366920001,2.870811289992256
"N#Cc1ccc(OC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)cc1
",1.10288,0.636749221837,2.768195713515805
"C[C@@H](c1nc(C(C)(C)C)no1)[NH+]1CCC(OCc2ccccc2F)CC1
",2.8313,0.882543031284,4.003558271658045
"COc1ccc([C@H](C)[NH2+][C@@H]2CCCCC[C@@H]2CO)c(OC)c1
",2.2694,0.794379518415,3.9389322285540103
"Cc1cc(F)cc(NC[C@@H](O)CO[C@H]2CCC[C@H](C)C2)c1
",3.50222,0.824682958671,3.2974654076424645
"CC(C)c1ccc2c(c1)C[NH2+]CCC2
",1.8196,0.700212496609,3.4705767395382923
"COc1ccc(NC(=O)c2n[nH]c(C(C)C)n2)cc1C
",2.49742,0.8962955238179999,2.353777893293536
"CCC(CC)N(CC[NH3+])c1ncc(Cl)cc1F
",2.111,0.8548108611040001,3.492142836021157
"CC/[NH+]=C(/NCc1cccc(-c2nc[nH]n2)c1)N1CCc2ccccc21
",1.0805,0.494409957682,3.3796782407124115
"O=C1Nc2ccccc2C(=O)[C@@H]1C(c1ccc(Cl)cc1)[C@H]1C(=O)Nc2ccccc2C1=O
",4.3260000000000005,0.563594399366,3.6292650947164815
"CCOC(=O)O[C@@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1
",4.2235,0.7401971489589999,3.335859126975709
"Cc1ccccc1C(=O)N[C@H](C(=O)NC[C@H]1CCCO1)C(C)C
",2.04462,0.847256182596,2.659811269893366
"CC[C@@]1(C)NC(=O)CN(Cc2cc(C)c(F)c(C)c2)C1=O
",2.06964,0.930974752559,3.1146332298130663
"O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(Br)cc1
",4.3758,0.7002095443690001,2.0609207160779306
"CC(=O)NCc1ccc(-c2csc(C3CC3)n2)s1
",3.3851,0.913016927567,2.4177366929602404
"CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2C1=O
",1.7785,0.381406447177,2.132515942058996
"CCn1c(C)cc(C[NH2+][C@@H](C)c2ccc(F)c(F)c2)c1C
",3.22764,0.860371642429,3.6789450719183296
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](N(C)Cc2[nH+]ccn2C)C1
",-2.1045,0.688373626223,5.880218791436845
"O=C1CC[C@@H](c2ccccc2)CN1
",1.6802,0.696533151037,2.402870756150857
"COC(=O)CCN(C(=O)c1cccc2ccccc12)C(C)C
",3.2535,0.783262468918,1.9603001541602743
"[NH3+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1cc(I)cn1
",-0.5915,0.768227426694,4.713605667753543
"C[C@H](OC(=O)/C=C/c1c(Cl)nc2ccccn12)[C@H]1CCOC1
",2.9691,0.6355179766719999,3.5790077318535416
"CCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](C)C1
",2.3523,0.860694135387,2.4402571879891166
"CC1CC(=O)N(C[C@@H]2CC[C@H](C(=O)NN)O2)C(=O)C1
",-0.691,0.318823106046,3.60062955656831
"C[C@@H](NC(=O)C1CCC(C(C)(C)C)CC1)c1cnn(C)c1
",3.4498,0.907241679836,2.7873329261693414
"CCN1CCO[C@@H](c2ncc(Br)c(N)n2)C1
",1.2145,0.8962800975499999,3.2979838539599977
"O=C(c1cnc(N2CCC(O)CC2)c(Cl)c1)N1CCCCC1
",2.3222,0.908448829954,2.1823497308131308
"COc1ncccc1CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
",1.4882,0.867221448107,2.7344041806863744
"COC(=O)C[C@H]1C(=O)NCCN1c1ncnc2ccsc12
",0.5592,0.8502941498729999,3.18385592212076
"c1ccc2c(c1)SC[C@@H]2C[C@H]1CCCCC[NH2+]1
",2.772,0.846296740933,4.453315015977283
"N#C/C(=C\Nc1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)cs1
",6.20258,0.5137320307,2.3743010314147672
"C[C@@H]1CCN(C(=O)c2ccccc2OCCOc2ccccc2)C[C@H]1O
",2.9873,0.8013926234309999,2.711372765229348
"COc1cc(OC)cc([C@H]2C[NH+]=C(N)N2C)c1
",-0.9144,0.747493838401,3.780233809879391
"CCN1C(=O)[C@@]2(Nc3cccc(C)c3C(=O)N2C)c2cc(C)ccc21
",3.02044,0.862050779746,3.6482232643029855
"C/C=C/c1ccc(OCc2nc(C(C)(C)C)no2)c(OC)c1
",3.9878,0.806316142243,2.3689046938828464
"O=C(CSCC(F)(F)F)N1CCC(Cc2ccccc2)CC1
",3.7632,0.794557253274,2.22459928770785
"COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4ccno4)oc3C)CC2)c1
",2.76252,0.643432645285,2.5578204292780478
"CN(C)C(=O)CN(C)C(=O)Cc1coc(-c2ccccc2)n1
",1.4307,0.8462699128,2.2545967493683463
"Cc1c(C)n(-c2cccnc2)c2ncn3nc(-c4ccncc4)nc3c12
",3.14204,0.486352456749,2.639217141285524
"CCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3[nH]2)c1
",2.8654,0.516683666016,2.1731550823304886
"C[C@H](c1cccnc1)N(C)C(=O)c1ccc(CNC(=O)C2CCCC2)cc1
",3.7212,0.8244913653110001,2.5074522095805563
"CC(C)Oc1ccc(N[C@H](C)c2ccoc2)cc1
",4.2399,0.8207276381309999,2.6113121620696447
"CC[NH2+][C@H](Cc1nccn1C)C1CCCC1
",1.1047,0.805759775558,4.00603850278943
"Cc1noc(NC(=O)CSc2nc3ccccc3[nH]2)n1
",1.98512,0.716600818632,2.3900635407495283
"CCc1nn(C)c(OC)c1CNC(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.6166,0.8028377899420001,4.379992583585372
"CCCN(CC)[C@@H](C[NH3+])c1cc(Br)ccc1F
",2.6031,0.857889391977,3.466075338378644
"CN(Cc1ccc(Br)s1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C
",1.7284,0.648139455358,2.5238245393440617
"Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)n1N
",3.57082,0.4861617947020001,2.690226947077406
"O=C(On1ccccc1=O)c1ccc([N+](=O)[O-])cc1
",1.0255,0.615039776714,2.3201418317683498
"COCCN(Cc1ccccn1)C(=O)NCc1cn2c(C)cccc2[nH+]1
",1.81502,0.708147700081,3.3695673356175084
"COC(=O)c1cc(OC[C@H]2CCOC2)cc(C)c1N
",1.77912,0.6682279977350001,2.7735351784496824
"OCCOc1ccccc1C[NH+]1CCc2onc(-c3ccccc3F)c2C1
",1.993,0.701398226565,3.7677785945879543
"CCOC(=O)CNC(=O)N(C)[C@H]1CCSC1
",0.6964,0.75471854796,3.0085253224914665
"CO[C@@H](C(=O)N1CCC([C@]2(C)NC(=O)N(CCN3CCOCC3)C2=O)CC1)c1ccccc1
",1.2554,0.6261087542270001,3.3236400331114337
"Cc1cccn2cc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[nH+]c12
",2.58712,0.6264562304810001,3.1824559008700595
"C[C@H](NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)c(Cl)c1
",3.375,0.442788639202,2.6824666884565165
"Cc1cccc(-n2cnc3c(NCCCN4CCCC4=O)ncnc32)c1
",2.54832,0.690260929665,2.465879691892809
"COCCS(=O)(=O)NC[C@H](O)c1c(F)cccc1F
",0.564,0.7855348333490001,2.8809158153488528
"O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=O)c1cccs1
",3.5491,0.348679645318,2.129822284486444
"CCCc1nc(Cn2ccc([C@@H]([NH3+])C(C)C)c2)no1
",1.8109,0.869622047688,3.850951433892352
"CC[C@@H](NC(=O)N[C@H](C)c1cc(C)oc1C)c1ccc(OC)cc1
",4.41654,0.7887649667659999,2.8799951007347264
"COc1ccc(N2CCN(c3cc(Cl)nc(N)n3)CC2)cc1F
",2.1865,0.868578471558,2.186686755222354
"C[C@H](CNC(=O)NCCc1cnn(C)c1)N1CCOCC1
",-0.0175,0.796286609788,2.822113614428451
"CC(C)[C@@H](CO)NC(=O)NC1CCN(C(=O)c2ccco2)CC1
",1.2003,0.767929954018,2.7553337092778065
"Cc1csc(NC(=O)N[C@@H]2C[C@@H]2C)n1
",1.98142,0.789729870849,2.9823306630772564
"CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
",1.9816,0.545912354834,2.6336425719494048
"Cc1cccc(C)c1NC(=O)CCCSCC(=O)N1CCCC1
",3.37774,0.762784295749,2.0527688853998693
"COc1ccccc1O[C@H](C)CNC(=O)N[C@H](C)C(C)(C)C
",3.1963,0.835620111305,2.88960233047526
"COC(=O)C(C)(C)C[NH+]1CC[C@@H](C)C[C@H]1C
",0.8889,0.73841298332,4.957093078725512
"Cc1cncc(NC(=O)C(=O)N[C@@H]2CCCC[C@H]2O)c1
",0.74822,0.7073204539519999,3.0096630821461363
"COc1ccc(C(=O)N/N=C2/C(=O)N(CN3CCCC3)c3ccc(Br)cc32)cc1
",2.9917,0.694091797552,2.3021127435786863
"O=C(c1ccccc1[N+](=O)[O-])N(CCC(F)(F)F)C1CCCCC1
",4.3221,0.565554138459,2.3304726641298785
"O=S(=O)([N-]c1cccc2[nH]ncc12)c1ccc(Cl)s1
",3.6719,0.7795188914769999,3.4937233024988767
"CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@H](C)C3)[C@@H]1CCS(=O)(=O)C1
",2.7304,0.461331044195,3.488395745021036
"CCc1cc(=O)oc2cc(Oc3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)ccc12
",3.87108,0.34480354967200005,3.1099132430532253
"O=C(CCc1ccsc1)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.4609,0.5572777121010001,2.113208928484335
"O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1C1CCCC1
",3.0369,0.92052537143,2.7746101553573297
"CC[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1)c1c(C)nn(C)c1C
",3.75714,0.72053833438,2.8750921757676338
"CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1
",2.1084,0.787744835107,1.939962310304597
"C[C@@H](NC(=O)CNc1ccccc1C(N)=O)c1ccc(F)cc1F
",2.353,0.7593057191410001,2.434704406377909
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1
",1.7679200000000002,0.904875724326,2.231959368044775
"Cc1cccc(-c2nnc([S-])n2CC(=O)NCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1
",3.08492,0.535424735352,3.5139436337660985
"COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1
",2.6784,0.733588419842,3.305684407418245
"CC1=NN(C(=O)c2c(I)cnn2C)[C@@](O)(C(F)(F)F)C1
",1.4974,0.731499663645,3.6527706414587255
"Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c(C)o1
",2.62564,0.843525424711,2.199127951002122
"C[C@H](NC(=O)c1cncc(Br)c1)c1ccco1
",2.9281,0.938488220587,2.602887921990684
"COc1ccccc1[C@@H](NC(=O)N[C@@H]1CCCC[C@@H]1CO)c1ccccn1
",3.0299,0.722754691275,3.261153405451888
"CC[C@H](c1ccccc1)S(=O)(=O)c1nc[n-]n1
",1.3588,0.82754005494,4.07791580660607
"O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1C1CCS(=O)(=O)CC1
",-1.4705,0.714930806587,5.3532662959006485
"Cc1cccc(C2([NH2+]Cc3ccc([S@@](C)=O)cc3)CCCC2)c1
",3.26532,0.883016396567,3.820893193543542
"O=C(NCCc1ccncc1)c1cc(COc2cccc3cccnc23)on1
",3.1693,0.5267492266,2.2851068959138203
"Cc1ccc(C(=O)N(C)CC[NH+](C)C)cc1C
",0.51994,0.8244600325270001,3.0559681203020954
"C=C(C)C[NH+](CC)CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C
",0.8718,0.646879268358,4.41751615903202
"O=C(N[C@H]1CCC[NH+](CC2CCCCC2)C1)c1cnn2cc(CCO)cnc12
",0.6215,0.692259151471,4.26977468534392
"CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC
",2.5581,0.790668164387,2.937059186603536
"C[C@@H](Nc1ccccc1S(C)(=O)=O)c1ccc(C#N)cc1
",3.13488,0.928807933756,2.4358130043488764
"CC(=O)N1CCC[C@H]1c1cc(Nc2ccccn2)nc(C)n1
",2.60702,0.939898889533,2.923270384150072
"C[C@@H]([NH2+]C[C@H]1CCCS1(=O)=O)c1cccc(OCc2ccccc2)c1
",2.4672,0.824545915523,3.783944127326944
"COc1ccc(C(=O)N2C[C@H](C)NC(=O)c3ccc(F)cc32)cc1
",2.613,0.919076375436,2.704573992016151
"O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCSCC1
",3.8354,0.6169676448529999,2.2897812239953783
"CN(C)[C@@H](C(=O)N(CCO)Cc1cccnc1)c1c(F)cccc1F
",1.9836,0.834933125727,2.9551857452230923
"CS[C@@H]1CC[C@H](NC(=O)c2ccc(CNC(=O)C=C(C)C)cc2)C1
",3.2829,0.764136823418,3.1272209017993315
"O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cc(-c3ccccc3)no2)CC1
",4.2639999999999985,0.506385540062,2.2537779891764607
"CCCCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",2.5347,0.87431513765,2.5332234222813206
"Cc1nc(=O)[nH]c(C)c1CCC(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.65224,0.8928600240539999,2.914839801601495
"CCn1c(C[C@]2(O)CCCOC2)[nH+]c2ccccc21
",1.5593,0.919549637129,4.140485720737583
"O=c1[nH]c(NCCN2CCOCC2)nc2nccc(-c3ccc([N+](=O)[O-])cc3)c12
",1.6374,0.479625451336,2.618012723719028
"COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccc(OCc3ccccc3F)c(OC)c2)cc1
",6.039619999999998,0.341220603944,3.0916672005469623
"Cc1cc(C)c(-c2nc3nc(N(C)C)ccc3[nH]2)c(C)c1
",3.61616,0.7596118959929999,2.528127705312807
"C[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1cccc(Br)c1
",4.7664,0.53624483626,2.5720840883071503
"NC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
",2.6071,0.679532124497,2.180449020968366
"O=C(Nc1nc(C2CC2)cs1)N1CCC[C@H]1Cc1ccccc1
",4.2595,0.874747180429,2.6938093192089223
"C[C@@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)C1=c2ccccc2=[NH+]C1
",-1.0536,0.6161821807710001,3.662467494295842
"COc1ccc(CN2C[C@@H](CO)OC[C@H]2C)cc1OCc1cccnc1
",2.2508,0.820911793733,3.062437380613962
"C[C@@H]1CN(C(=O)c2ccc(I)cc2)CC[C@@H]1[NH3+]
",1.3837,0.776739515093,3.5368770261823466
"CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)[NH+]2CCC[C@H](O)C2)C1
",-0.7838,0.698530348368,4.538081068108506
"Cc1c(C[NH2+]C2CCCCC2)c(C(=O)[O-])c(C)n1Cc1ccccc1
",1.91284,0.8783287969499999,3.4014404019404547
"CC[NH2+][C@H](CC)[C@H](c1ccc(Cl)cc1)C1CC1
",3.1955,0.7890763517030001,4.078229235674984
"CC[C@H](O)CN1CCN(C(=O)c2[nH]nc(C)c2Br)CC1
",1.00932,0.866410075714,3.096703341835272
"Cn1cc[nH+]c1CN[C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",-0.1767,0.790044824207,5.818295297874173
"CC1(C)CCCC[C@H]1[NH2+]C[C@H](O)COc1ccccc1Cl
",2.6119,0.845458722121,3.884817248218716
"Cc1ccc(Br)cc1NC(=O)C(=O)NCCCO
",1.19462,0.583959955202,1.9487972156308475
"C[C@H](NC(=O)Cn1nnc(-c2ccsc2)n1)c1ccco1
",1.872,0.782340304072,2.9444455564208862
"Cc1cccc(OCC(=O)NC[C@@H](c2cccs2)[NH+]2CCCCCC2)c1C
",3.06014,0.757840288078,3.742652701396433
"Cc1c(C[S@@](C)=O)cccc1NC(=O)CC(C)(C)c1ccccc1
",4.17992,0.8216053390479999,2.8270582525317547
"CC(C)CCNC(=O)[C@H]1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1
",3.6614,0.820483814608,2.692149112677461
"Cc1cc(NC(=S)NC(=O)c2cccc(I)c2)ccc1-c1ccc(CO)o1
",4.47872,0.35415834639300003,2.340701872769195
"O=C(C1CC1)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccccc3)[nH]c(=O)c2C1
",2.3609,0.823471662204,2.9986444581864067
"CNS(=O)(=O)c1cccc(NC(=O)/C=C(/C)C(C)(C)C)c1
",2.5256,0.8378446688600001,2.4134618022503496
"COc1ccccc1OCc1nc(-c2ccc3ncn(C)c3c2)no1
",3.2109,0.548484303785,2.2100514469247994
"CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)c1=NC(=O)c1ccco1
",2.64742,0.31986556838799995,3.345515287554841
"CC(=O)N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
",-0.491,0.504655385851,3.921011784899632
"COCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
",1.0082,0.502586991132,2.629494059772579
"O=C(O[C@H]1CCS(=O)(=O)C1)c1ccc(OC(F)(F)F)cc1
",1.9291,0.799381193874,2.7418130881126626
"Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1
",4.55464,0.487585362286,2.6896630804850705
"FC(F)(F)c1cc(-c2ccc([C@H]3C=CN=N3)o2)cc(C(F)(F)F)c1
",6.0048,0.6085863461609999,3.6327030077765095
"CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)ncn3-c2ccccc2)C1
",3.4408,0.639861224824,2.5737311284025357
"O=S(=O)(Cc1cc(Cl)cc2c1OCOC2)c1nc2ccccc2[nH]1
",3.0567,0.7630764326489999,2.7500655799097498
"CCc1ccccc1CNC(=O)NCCCc1nc(C)no1
",2.37242,0.770046562994,2.1685585220219235
"CC(C)(C)C(=O)N1CCCN(C(=O)c2cccnc2Oc2cccnc2)CC1
",2.9895,0.8074386182909999,2.3151701542050205
"CCC(=O)Oc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1
",2.8681,0.283767416488,1.9808824543396677
"COc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH2+]Cc3ccc4c(c3)OCO4)C2)cc1
",0.3728,0.8110664275239999,3.65622994766288
"C[C@H](NC(=O)NCCn1cccc1)c1ncc(-c2ccccc2)o1
",3.2035,0.720192962862,2.877944666118168
"C[C@@H]1CN(c2ccccc2C[NH+]2CCCC[C@@H]2[C@@H](C)O)C[C@@H](C)O1
",1.6184,0.8867776116249999,4.669341775109453
"CC1(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)Cc2ccccc2C1
",1.5793,0.904535188212,2.975024508663683
"COc1cc(OC)c(NC(=O)C[C@H](C)c2ccccc2C)cc1F
",4.28362,0.823887513243,2.4738218888953902
"Cc1cc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)ncc1[N+](=O)[O-]
",2.78982,0.618795045943,2.1599373925195082
"CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](O)c2cccn2C)cc1
",0.7718,0.6101960512269999,2.7338138388685764
"O=C(C[NH+]1CCC[C@@H](CO)C1)Nc1cccc2nsnc12
",-0.083,0.7603448440680001,4.384204197584993
"[NH3+]CCCOC1CCN(C(=O)CCn2cc[nH+]c2)CC1
",-0.6681,0.702722114979,4.039928262234938
"Cn1cnc(S(=O)(=O)NC(C)(C)c2ccc3c(c2)OCO3)c1
",1.3624,0.928461845527,2.725486282785747
"Cc1nc2ccccc2n1CCCCCS
",3.4448199999999995,0.606463366573,2.11346553220452
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1
",3.65126,0.849041238212,1.846485346453406
"CCN(CC)C(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",1.0456,0.709368129586,3.7069794339692272
"Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1
",3.69862,0.7920279092899999,2.7662139972515263
"CC[C@](C)(O)[C@]1(C[NH3+])CCC[C@H](C)C1
",1.5858,0.720178479356,4.789755750399879
"CC[NH+](Cc1cc(F)cc(F)c1)C[C@H]1CCCO1
",1.5486,0.8514240174269999,4.191089199495158
"Cc1cc(F)ccc1-c1cc(NCc2ccccn2)nc2[nH]ccc12
",4.68452,0.544883770708,2.4140166734790665
"Cc1ccc([C@H]2CSCCN2C(=O)c2ccncc2Cl)cc1
",3.97372,0.804910095344,2.78902203250172
"C[C@H]([NH2+][C@H]1c2ccccc2C[C@H]1C)c1ccncc1
",2.6395,0.8919728737720001,4.083085854594003
"CCCn1c2ccccc2c2cnn(CC(=O)N3CCN(C)CC3)c(=O)c21
",1.5352,0.708240246213,2.346809678121737
"Br[C@H]1CCCCC[C@H]1[C@@H]1CCOC2(CCC2)C1
",4.6795,0.482204045756,4.244060880940861
"COc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c1OC
",4.9584199999999985,0.620708421862,3.476595363119164
"CC[C@H]1COCCN1C(=O)c1cccc(C(F)(F)F)c1F
",3.0955,0.776065336964,2.8496649099750098
"O=c1ccc(-c2ccc(F)cc2)nn1Cc1nccn1CC(F)(F)F
",2.8565,0.673734220538,2.443170576835984
"C/C(=C\c1c(C)nn(C)c1C)C[NH2+]C(C)(C)C
",1.80214,0.859027520758,3.6910693790433537
"COc1ccc(CC(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1OC
",3.99474,0.712207209476,2.4060727832215734
"C#CCOc1ccc([C@H](C)NCc2nc(C3CC3)cs2)cc1
",3.8833,0.7622211256270001,2.9606703841500717
"CCN(Cc1c(Cl)cc(C)nc1Cl)CC(C)(C)C[NH3+]
",2.78682,0.816420210941,3.3702415589091324
"Cc1cc(NCCCSc2nccs2)ncc1[N+](=O)[O-]
",3.34902,0.35862492567000004,2.6926599249460943
"O=C(CC[NH+](CCO)C1CC1)N1CCc2sccc2C1
",0.0625,0.801072119912,4.185110364286505
"CS(=O)(=O)NC1CCC(NC(=O)N(CC2CC2)C2CCCCC2)CC1
",2.6011,0.751106651991,2.4967690383744454
"CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)S[C@H](C)C2
",2.7245,0.435181082865,2.921879254635277
"CC(C)(C)/C=C/C(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1
",2.0976,0.586244449885,3.7069021387461447
"Cc1ccc(-n2nccc2NC(=O)c2cccc(-c3ccoc3)c2)nn1
",3.48302,0.598327665059,2.5656904206377504
"Cc1nc(S[C@@H](C)C(=O)N[C@H](C)c2cccc3ccccc23)oc1C
",4.80264,0.639237661507,2.977914731722548
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccc(Br)o1
",2.1677,0.859108165904,3.319078092136144
"COc1cc(N)ccc1SCC[NH+]1CCCC1
",1.0482,0.616789642038,3.9203997058593933
"C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1
",1.6201,0.8793626731219999,3.0888410785292866
"CCCc1nccn1-c1cccc([C@@H](C)[NH2+]CC)c1
",2.4691,0.8477858499240001,3.623705860597722
"CN(c1ccc(-c2csc(NC(=O)Cc3csc(-c4ccsc4)n3)n2)cc1)S(C)(=O)=O
",4.5721,0.391557180602,2.5728376196863145
"CC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1C
",4.01564,0.555486015859,2.088518575367379
"Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NC1CCCCC1
",2.50942,0.7733940357469999,2.063353577313766
"CCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(O)c1
",3.37812,0.441306858304,2.5200824215212254
"Cc1cc(C)nc(N/C=C(\C#N)C(=O)c2ccoc2C)n1
",2.69714,0.524000245325,2.8226186867451664
"COc1ccc(CN(Cc2ccccc2F)C(=O)c2cc3cccc(OC)c3oc2=O)cc1
",4.7919,0.3643755691,2.2193621583277423
"CC(C)Oc1ccccc1CC(=O)N1C[C@@H](C)S[C@H](C)C1
",3.3687,0.837645913814,3.0995616442084675
"Cc1ccccc1CSc1nnc(C(C)(C)C)n1N
",2.89012,0.6859799955529999,2.2597465766606124
"CN1C(=O)C[C@H](NC(=O)NC[C@H](O)c2ccco2)[C@@H]1c1ccc(Cl)cc1
",2.2376,0.7461209542120001,3.555380836781831
"C[C@@H]1CCC[C@@H](NC(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)C1
",1.79308,0.833137456373,3.8117736328214513
"CN(C)[C@H](C(=O)NC1CCC(O)CC1)c1c(F)cccc1F
",1.9872,0.8985054326749999,2.854419505029192
"COc1ccc([C@H](C[NH2+]C2CCC(C)CC2)N2CCOCC2)cc1OC
",2.2192,0.809113074937,3.53110856038302
"O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccco1
",5.5146,0.497067037017,2.7618511009407136
"O=C(C[C@@H](C[NH+]1CCCCC1)C(=O)[O-])Nc1ccccc1O
",-0.8443,0.625382950083,4.185271837535398
"CCc1c(C)nn(C(=O)COc2cccc(C)c2C)c1C
",3.3983800000000004,0.847765846475,2.2797812722540307
"COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1ccc(I)cc1
",3.7929,0.391880712911,2.8552449449438195
"COc1ccccc1C(=O)Nc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1
",4.4385,0.641437736398,2.0707092694281752
"CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1
",4.30862,0.724909221136,3.3261776888617094
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)C1
",2.14598,0.8713286169750001,3.5794111020276844
"CC[C@H]1CCC[NH+]([C@@H]2CC[C@@](CO)([NH2+]C3CC3)C2)C1
",-0.2993,0.651635123702,6.159879205938492
"CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cncc(Br)c1
",3.3436,0.7517115665449999,2.0827215658469718
"COc1cccc(-c2cc(C(=O)NCC(C)C)n3nc(-c4ccccc4)cc3n2)c1
",4.4577,0.496466733083,2.233926626655901
"CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)N[C@@H]2CCSC2=O)CC1
",0.471,0.625966711765,3.1433401443483504
"CCO[C@H]1C[C@@H](Nc2nccs2)C12CCCCC2
",3.6829,0.877676910234,3.9993427015593994
"COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1
",2.6517,0.28701804687,2.359816136071254
"COC(=O)[C@@H](C)C[C@@H](O)c1cccc(C2CC2)c1
",2.7966,0.809893844612,2.912631982762312
"O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccc(Br)s2)cs1
",4.544,0.640009242445,2.326497858935074
"CCc1ccsc1C(=O)N(Cc1ccccc1)Cc1ccco1
",4.7461,0.626350291533,2.177070657015165
"O=C(N[C@H](CO)c1ccccc1F)[C@H]1COc2ccccc2O1
",1.8153,0.908673179545,2.9221041676206383
"O=C(NCc1ccco1)c1cccc(CN2CCN(C(=O)CO)CC2)c1
",0.8461,0.812993031699,2.067561797155969
"C=Cn1cc(C[NH+]2CCC(O)(c3ccccc3C)CC2)c(C)n1
",1.66694,0.909097107141,3.9986519623229455
"C[C@@H](CC(=O)Oc1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1
",3.0361,0.588445428206,2.374205105678607
"COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)[NH2+][C@@]21C(=O)Nc2c(Cl)cccc21
",0.7267,0.716935596868,4.987404347859466
"Cc1ccc(NC(=O)[C@H]2CCCN(c3nnc(-n4cccc4)s3)C2)c(Cl)c1
",4.14572,0.6855597576019999,2.9061373167810487
"Cc1ccc([C@H](C)NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1F
",3.43732,0.8886841564210001,2.894440189973846
"CN(C(=O)c1cnc([C@H]2CCCO2)s1)c1ccc2ccccc2c1
",4.4244,0.6791479735160001,2.9593996111731133
"Cc1noc2nc(C3CCN(C(=O)[C@@H](C)c4ccccc4)CC3)cc(C(F)(F)F)c12
",5.05972,0.573459620476,3.0602853454157914
"COc1ccc(C)cc1CC(=O)NCc1nc2ccccc2[nH]1
",2.73882,0.7573957799050001,1.9782432694773304
"CCCOc1ccc(N2C[C@H](C)C(=O)NC2=O)cc1
",2.1677,0.907242850155,2.6636045543567928
"COc1cccc(NC(=O)NC[C@](C)(O)c2ccc3c(c2)OCO3)c1
",2.4531,0.774889860389,2.6568767339649066
"CC[C@@H](C)Nc1cc(OC)c(C(=O)[O-])cc1Cl
",1.9225,0.879577203268,3.090400421990685
"CN(Cc1cccc(F)c1)C(=O)CCNC(=O)NC1CCCCC1
",2.8061,0.834255872656,2.034728505347484
"CC(C)(C)OC(=O)N1CCC2(CCOC2(C)C)CC1
",3.2026,0.667436642552,3.3578235076565464
"Cc1cc(C)c2c(=O)c(-c3ccccc3)c([O-])[nH]c2c1
",2.88554,0.7285297245300001,2.591761674512316
"CCO[C@H]1C[C@H](Nc2ccc(-c3nc(C)c(C)c(=O)[nH]3)c[nH+]2)C12CCCC2
",3.0175400000000003,0.8396996335950001,4.892055465366222
"CC[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N[C@H](CC)c3ccc(OC)cc3)c2N1
",4.4704,0.705420703789,3.831262986436866
"C=CC[NH2+]CC(=O)Nc1ccccc1-n1cccn1
",0.5602,0.5978088554290001,3.2090839085594824
"COC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21
",1.4613,0.778001299952,2.656951033559052
"COc1cc(C)ccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccco2)cc1
",3.57972,0.29889053214600003,2.164146583124202
"CC(C)(C)OC(=O)N1CCC(COc2ccc(OC(F)(F)F)cc2)CC1
",4.6111,0.7369423611750001,2.1403807354008237
"CC[NH+]1CCN(CCc2nc(-c3ccc(C)cc3)no2)CC1
",0.80792,0.901969219325,3.288537539879064
"Cc1nc([C@@H](NC(=O)Nc2cc(F)ccc2-n2cccn2)c2ccccc2)n[nH]1
",3.34902,0.476601815802,2.9570344759570664
"O=C(NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(-n2ccnc2)nc1
",3.3280000000000003,0.667127199968,2.3046694677395845
"COC(=O)c1coc(CN2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)n1
",2.3028,0.8317973778740001,3.010541648141995
"CNC(=O)c1cccc(NC(=O)N[C@@H]2c3cccc(F)c3CC[C@H]2C)c1C
",3.93882,0.740979354802,3.140369545296015
"Cc1csc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)n1
",4.21674,0.7250487711660001,2.2643876910261422
"CCOCCSc1nnc(-c2ccc(Cl)cc2Cl)n1C(C)C
",4.9614,0.494909010758,2.3542277708059256
"Cc1oc(-c2cccs2)nc1COc1nnc(-c2ccccc2)o1
",4.34052,0.5157654840420001,2.491581233025771
"CC1(C)C[C@](CCC#N)(C2N3CC4(C)CN2CC(C)(C3)C4O)CCO1
",2.20998,0.8504763943449999,5.317035182664937
"CC[C@@](C)([NH3+])c1nc(-c2ccc(C)c(F)c2)no1
",2.0512200000000003,0.910317680174,3.4093790934575843
"O=C(CSc1nc2ccccc2[nH]1)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21
",3.7648,0.318276674875,2.3601833134393573
"COc1ccc(-n2ccc(C[NH2+]Cc3ccc([S@](C)=O)cc3)n2)cc1
",1.8819,0.70755820671,3.5804677686344637
"CCC(CC)CNC(=O)c1cccc(-c2noc(C3CC3)n2)c1
",3.78,0.819150302023,2.233531488950165
"Cc1cccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)c1
",3.64732,0.7844295403560001,2.664207624834525
"O=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)C1CC1
",2.4711,0.868855847667,2.4726785118000207
"C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)NCC(C)(C)c2cccs2)c1
",4.0502,0.7903322341429999,3.0755830069256067
"CCN(C(=O)[C@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1cccc(C)c1
",0.7469399999999999,0.873346448465,4.176517494295841
"CCCCOc1ccccc1N[C@H]1CCN(C)C1=O
",2.5081,0.799882152218,2.562421245213105
"CN(C[C@@H](O)C1CC1)C(=O)[C@H]1CSCN1C(=O)c1ccc(Cl)cc1
",2.0844,0.867690288952,3.306632862972488
"COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1
",3.7234,0.656396243056,2.5525618307015314
"COc1ccc(OC)c(-c2cc(C(=O)N3CCCSC[C@H]3C[NH+]3CCCCC3)n(C)n2)c1
",2.1208,0.7199273662119999,3.9904970875627863
"Cc1ccc(-n2nnnc2-c2cnc(N3[C@@H](C)COC[C@H]3C)nc2-c2cccs2)cc1
",3.76982,0.470124337859,3.5619962101373157
"Cc1nn(-c2ccccc2)nc1C(=O)N1CCC[C@H]1Cn1cccn1
",2.07702,0.734496287209,2.9174929793826188
"C[C@H]1c2ccccc2O[C@@H]1C(=O)NCC(=O)OC1CCCCC1
",2.5432,0.865281012807,3.1542202515367226
"CC(C)(C)c1nc(C(=O)N[C@@H]2CCCCC[C@H]2[NH3+])n[nH]1
",0.7752,0.7094982947220001,4.07325291731097
"Cc1c(Nc2ccc([C@@H](C)O)cc2)c(=O)n(-c2ccccc2)n1C
",3.28132,0.761374440668,2.544231397297436
"Cc1ccc(/C=c2\sc3ncnn3c2=O)o1
",0.60012,0.6288162610679999,2.6466056659837833
"Cc1cccc(C(=O)NC2CC[NH+](C3CC3)CC2)c1
",0.93452,0.844178185758,3.360200225575799
"CCC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1C)N2
",5.17002,0.732194764842,3.2634189164768985
"CC(C)C[C@H](CNC(=O)c1ccn(-c2ccccc2)n1)[NH+](C)C
",1.1613,0.815664576714,3.4684647188931934
"Cc1csc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1
",-3.663780000000001,0.558349878528,4.76409230361309
"Cc1nc(C[C@H]2CCC[NH+](Cc3cnc(C4CC4)s3)C2)no1
",1.74952,0.918940995499,4.703659036798598
"Cc1ccnc2c1nc(CCl)n2[C@H]1CCC[C@@H]1C
",3.83962,0.7468379875130001,3.345797796780225
"CCOC(=O)C(=O)C[NH+]1CCC(c2nnc(-c3ccc(F)cc3F)s2)CC1
",1.3778,0.5962768127660001,3.614957945643689
"Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2c(C)nc3ccccn23)CC1
",1.75406,0.6810609581139999,2.5135128039432844
"C[C@H](c1nc(=O)c2ccccc2[nH]1)[NH+]1CCN(c2ncccn2)CC1
",0.1792,0.730820202308,3.819924591606013
"C[C@H](NC(=O)NCCCN1CCOCC1)c1nc(C2CCCCC2)no1
",2.1998,0.721909214772,2.9008489571441536
"O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1
",4.8554,0.700079256171,1.893513366241642
"Cc1ccc(SCCN(C)C(=O)Cn2ncc(N3CCCC3)cc2=O)cc1
",2.40262,0.684347868939,2.4845303574424165
"CCCS(=O)(=O)NC[C@@H]1CCN(C2CC(C)(C)[NH2+]C(C)(C)C2)C1
",0.9207,0.762792960769,4.0319944567964185
"C[C@@H]1CCC[C@H](NC(=O)N(C)CC(=O)[O-])C1
",-0.0436,0.756525229531,3.567047672402033
"Cc1ccc(NC(=O)C(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1
",2.67452,0.821673784497,2.107230651127887
"Cc1ccc(CC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1O
",2.89012,0.8817929050669999,2.9029431660357674
"COc1ccc(F)cc1NC(=O)Nc1cnn(CCO)c1
",1.6671,0.788768985228,2.086280387055377
"O=C1CC(C(=O)NCc2nccn2Cc2ccccc2)CC(=O)N1
",0.6004,0.8018089759,2.3473391585050685
"CC(C)[C@H]([NH3+])C(=O)N1CCCC[C@@H]1C[NH+](C)C1CC1
",-0.6889,0.7118521250579999,5.081570017489931
"O=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1Br
",4.731,0.583819884146,1.9537122337464048
"CS[C@@H]1CC[C@H](Nc2nnnn2-c2ccc(C)cc2)C1
",2.66672,0.933887147838,3.3238561003348432
"O=C(CN1C(=O)c2ccccc2N[C@H]1O)NCCc1c[nH]c2ccc(Cl)cc12
",2.3238,0.5306172138,2.9920756155820225
"C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(-c3ccccc3)csc21
",5.4626,0.550672309072,3.0172781369495425
"C[C@@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)C[C@@H](C)O1
",1.0506,0.781918565529,3.077013083757554
"CCc1ccc(CNC(=O)c2cccc(N(C)C)c2)s1
",3.3065,0.8991865685179999,2.0299094767101185
"O=C(NC[C@@H]1CCCO1)c1cccc2c1N[C@@H](c1ccc3ccccc3c1)[C@H]1CC=C[C@H]21
",5.5751,0.524299154972,3.607770412367266
"COCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2ccccc21
",2.9067,0.456349782288,2.5039821008756817
"O=C1c2ccccc2C(=O)c2c1cc(F)c1ccccc21
",3.7543,0.475577616374,1.9599643896629395
"O=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-]
",1.213,0.7818807754629999,3.0927130481386893
"COc1cccc2cc(C[NH+]3CC[C@@H]([N+]4=CCCC4)C3)oc12
",1.4757,0.8754239999510001,4.9476992956743375
"CC(=O)Oc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
",3.6893,0.468010872431,1.962580076694236
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])C/C2=N\NC(=O)c1ccc(Cl)cc1
",2.3921,0.8525571587540001,4.346023734219616
"Cc1ccc([C@H](C)[NH2+][C@@H]2CCO[C@]3(CCOC3)C2)o1
",1.55052,0.911080966741,5.226945568870004
"Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)o1
",6.0052,0.288386856222,2.545266669346093
"CCC(CC)/C([O-])=N/S(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
",2.09534,0.34486129292400003,3.111743600101737
"CCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(C/C=C/c1ccccc1)C2
",2.7541,0.7628728476950001,3.160599504249962
"CC(C)C[NH+]1CC[C@H](N2CCOCC2)C[C@H]1C
",0.4104,0.7872821671119999,4.752221762140811
"Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
",4.71882,0.366112309493,1.9873668965009337
"CC[C@@H](C)CN(C)c1ccccc1C[NH2+]C1CC1
",2.3947,0.784368095509,3.8021548046035822
"Cn1c(C[C@@H]2CCCCC[C@H]2[NH3+])nc2ccccc21
",2.3066,0.826775772961,3.5119035479615324
"C[C@H](NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)C(=O)NC(C)(C)C
",2.8351,0.689882116568,2.9210860693636604
"CN(C)c1ccc([C@@H](O)CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
",1.7172,0.6244249840030001,2.724469217519566
"O=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(C[NH+]2CCCC2)c1
",3.0162,0.846327340658,3.1412519426861145
"COc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1
",3.2454,0.56625018192,2.2631038751849
"C[NH2+][C@H]1CC[C@@H](n2ccc(C(F)(F)F)n2)C1
",1.1887,0.8292208899079999,4.516425457407727
"Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O
",2.0621,0.452774426402,2.4452833733975314
"CCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@@H](C)C(=O)NCc2ccco2)c1
",3.1079,0.572045364829,2.565747801988149
"COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.7336,0.758478327423,1.8721381215857384
"C[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(S(N)(=O)=O)cc1
",3.8626,0.685337433654,2.6602214337361314
"Cn1cnc(Cl)c1Cl
",1.7269,0.555745865148,2.7303742643808526
"COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1
",4.09662,0.547431388865,2.164911818166935
"CC(C)c1ccc(C[NH+]2CCC[C@@H]2[C@@H]2CCCC2=O)cc1
",2.7265,0.8983369253829999,4.388849762270887
"COc1ccc(F)c(NCC(=O)Nc2cccc(F)c2)c1
",3.024,0.880635626583,1.7558102436394698
"CCOC(=O)C[C@H](C)CNc1ncnc2cccc(F)c12
",2.7701,0.824322034211,2.798049429291554
"CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
",3.977,0.6678608045669999,2.6021485693636617
"Cc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccco2)cc1
",4.0254,0.530795457469,2.8650994617358685
"Cc1ccc(C[C@@H](Br)[C@]2(C)CCCO2)nc1
",3.26512,0.7816281193790001,3.7690855972678636
"CC(C)NC(=O)c1cc(N)cc(Br)c1
",2.1695,0.800152755449,2.0408855752971267
"CCc1noc(CS(=O)(=O)[C@@H](C)C(=O)N2CCCc3ccccc32)n1
",1.9147,0.8103223466439999,3.014656724678419
"O=C(NCc1ccnc(OC2CCC2)c1)[C@@H]1CC[NH+](C2CCCCC2)C1
",1.8666,0.821466348744,4.1638666113831935
"CCN(CC[C@H](C)[NH2+]C)Cc1cccc(C)n1
",1.18372,0.780575758823,3.6602023859841366
"COCc1nc(CNc2cc(NC(C)=O)c(F)cc2F)cs1
",3.1382,0.843953124937,2.413502928435181
"Cc1c(Cl)cccc1NC(=O)C[C@H](C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
",4.13852,0.674880480238,2.89941148040411
"COc1ccc2c(c1)C=C(C(=O)OCc1ccnc(Cl)c1)CO2
",3.2628,0.625024671464,2.438627884861946
"CC[NH2+][C@H](c1ccsc1)[C@@H]1CN(CC)CCO1
",1.0932,0.8645823919519999,4.350451113493213
"CC1CC[NH+](Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1
",1.6656,0.799152304239,3.4625236890577504
"OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O
",-1.6051,0.448229746154,3.928001206998759
"CC(=O)Oc1cccc(C(=O)c2ccc(C(C)C)cc2)c1
",3.9663,0.467284303642,1.7623852649945049
"CCCS(=O)(=O)[C@@H](C)C(=O)Nc1cc(Cl)c(N)c(Cl)c1
",2.7274,0.803430141631,2.847134842642156
"O=C(Cc1ccccc1)NCC(=O)Nc1cc(Cl)ccc1Cl
",3.2908,0.864525840371,1.6406824142587162
"C[C@@H]1C[C@@H](C)CN(C(=O)C[S@@](=O)Cc2ncn(-c3ccccc3)n2)C1
",2.0205,0.8220505151530001,3.677295947896184
"CC(C)=CC[NH+]1CCN(c2ccc(F)cc2)CC1
",1.4968,0.805449767084,3.5603593173946297
"CC(C)CCO[C@H]1CC[NH+]([C@H]2C[C@@H](C)OC2=O)C1
",0.4103,0.7399547068719999,5.15664650891871
"COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2CCCn2cc[nH+]c2)cc1
",0.4878,0.7376028171950001,3.9937900946295946
"CCN(CC)C(=O)CCC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
",2.8685,0.8075295690950001,2.259197690109751
"Cc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c(C)n1-c1cccc(Br)c1
",4.14674,0.457826810861,2.9015859720513344
"COc1ccc(CCNC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1
",2.1724,0.8219571022,2.049129313823405
"CCN(CC)S(=O)(=O)c1ccc(NCc2cc(C#N)ccc2F)cc1
",3.33998,0.8057220751369999,2.149687356577981
"CN(Cc1ccc(N(C)C)cc1)C(=O)c1cccc(-n2cnnn2)c1
",2.0005,0.7164530294670001,2.1871327096327637
"CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3)C2)c1
",2.5589,0.794263293617,2.850566878911227
"COc1ccc(NC[C@H]2C=c3cc(OC)ccc3=[NH+]C2=O)cc1
",-0.547,0.809581223108,3.6724372494875968
"Cc1cnc(CCNC(=O)N(C)[C@@H](C)[C@H](C)c2ccc(Cl)cc2)s1
",4.48102,0.7840865714849999,3.3348202755599017
"CCSc1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
",3.9597,0.684939592591,2.4952260741775003
"O=C(Nc1nnc(-c2ccccc2F)s1)Nc1ccccc1F
",4.1273,0.728898664034,1.98180340933747
"CC[NH2+][C@@H]1C[C@@H](C)C[C@H](C)[C@@H]1S(=O)(=O)c1cccc(F)c1
",1.9859,0.928653622276,4.457069294452081
"CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccccc2)SC1=S
",5.0189,0.342898650748,2.183203883915944
"CCCn1nnnc1C[S@](=O)CCC(=O)N1CCc2ccccc21
",1.3112,0.762747899402,3.2028462428023534
"Cn1cc(N2CCC[C@@H](NC(=O)Cc3c(F)cccc3F)C2)cn1
",2.026,0.935229288966,2.8371933409727252
"C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(C#N)c2)C1
",4.07048,0.749839060391,3.774582536404681
"CC(=O)[C@@H]1CC(C(=O)N[C@H](C)c2cc(C)oc2C)=NN1c1ccccc1
",3.29754,0.879369130935,3.2214089190755013
"O=C(COCC1CC1)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
",1.8162,0.7432947857209999,2.031213316349989
"CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)C(C)C)c2)cc1C
",3.66762,0.7336848652169999,2.305748610342782
"C[C@H](NC(=O)c1cc(Cl)ccc1O)c1ccc(S(C)(=O)=O)cc1
",2.9401,0.876703384744,2.3228698910395953
"CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-]
",0.9225,0.780802489924,2.9496394995530486
"COc1ccccc1CN(C)C[C@@H]1CSc2ccccc21
",4.0165,0.7977647944699999,2.7308289107714514
"C[C@H](c1nc(-c2cccnc2)no1)[NH+]1CCC(NC(N)=O)CC1
",-0.0918,0.7517756991689999,4.0784631236134725
"Cc1ncsc1COC(=O)c1sc2nc(C(F)(F)F)ccc2c1C
",4.74544,0.595501865647,2.7549055312627466
"COc1cc(OC)c(N2C[C@@H](C(=O)Nc3nc(-c4cccnc4)cs3)CC2=O)cc1Cl
",3.8673,0.583004722034,2.8438373689273515
"COc1cc([N+](=O)[O-])ccc1NC(=O)OCC(C)C
",2.8079,0.650337605753,1.9820742828910343
"CNS(=O)(=O)CC(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",-0.9682,0.6406996367,4.58085636164766
"Nc1c(C(=O)N2CCOC[C@H]2C2CC2)cccc1[N+](=O)[O-]
",1.4280000000000002,0.521003514056,2.9871596886990086
"NC(=O)CCCCNC(=O)c1cc(Cl)ccc1O
",1.431,0.6898911269750001,1.8645984715178177
"CC1CCN(c2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)CC1
",0.9519,0.8931605712289999,3.366673418861305
"C[C@@H]1CN(C)c2ccccc2N(C(=O)c2ccc(F)c(F)c2F)C1
",3.8366,0.7168816345469999,2.9142680427415453
"C[NH+](C)[C@H]1CCCN(C(=O)[C@@H](CNC(=O)OC(C)(C)C)c2ccccc2)C1
",1.4304,0.8256137743899999,3.780891773986245
"CN(Cc1nccn1C(F)F)C(=O)NC1CCC(c2ccccc2)CC1
",4.146,0.835369485261,2.506705165139337
"CCc1nnc(NC(=O)[C@H]2CC(=O)C(OCc3ccccc3)=CO2)s1
",2.4552,0.8515261332709999,3.1889927686344635
"Cc1cc(=O)[nH]c(-c2ccc(NC[C@H](CCO)c3ccccc3)nc2)n1
",2.71842,0.606479674416,3.0462439449984045
"CC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2ccc(Br)cc21
",3.4315,0.68569066139,2.7000528975800684
"[NH3+][C@@H]1CCC[C@H]1CCN1CCC[NH+]2CCC[C@@H]2C1
",-0.4599,0.728482869559,5.746588697597955
"Cc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
",2.56852,0.886173987025,2.0229875505806247
"N/C(CCCSC1COC1)=N/O
",0.645,0.223424548832,3.1558940089602854
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1cccs1
",3.0181,0.603612691207,3.620128667168293
"COc1ccc(Br)cc1NC(=O)NCc1cccc(C)n1
",3.48282,0.867882480886,1.9521886008754537
"CC[C@@H]1CN([C@@H]2CCCS[C@@H]2C)[C@H](CC)C[NH2+]1
",1.7067,0.8368253680509999,5.34337120322889
"C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.3457,0.8340882004989999,4.577599108104919
"O=C([O-])COc1cc(C(F)(F)F)nc(Nc2ccc3c(c2)CCC3)n1
",1.8564,0.889573212315,2.8614134339788397
"Cc1cc([C@@H](C)n2c(N)nc3c(C)nn(C)c32)c(C)s1
",2.94806,0.781387346472,3.5064496355415664
"COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)[O-])cc1
",2.4542,0.611975755108,2.2347713226568207
"CCN1C[C@@H](C(=O)N2CCCC(c3ccccc3)(c3ccccc3)C2)CC1=O
",3.4635,0.802216540189,2.8196268548982597
"CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)CS2
",3.76982,0.496836667028,3.1293811854984814
"Nc1ccc2c(c1)CC/C2=C\c1cccc(Br)c1
",4.5181,0.736297817304,2.2625858401930965
"CCO[C@H](CC)c1n[nH]c(=O)n1C(C)C
",1.6399,0.815300345143,3.405903882030968
"COC(=O)C1CCN(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)CC1
",-0.7244,0.571163149292,3.770543872325176
"CC[C@H](C)[NH+](C)C[C@H](N)c1ccc(C)cc1
",1.3080200000000002,0.78008974058,4.219020091247872
"C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O
",0.8388,0.8446387104909999,4.04943368830627
"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1
",1.96432,0.791305416955,1.9593769739837723
"N#Cc1ccccc1CS(=O)(=O)/N=C(\[O-])c1scnc1C1CC1
",1.52908,0.6083289671600001,3.384608522973833
"Cc1cc(N)cc(S(=O)(=O)[N-]c2ccccc2C#N)c1
",2.843,0.870631780389,3.3237311800068223
"Cn1cccc1[C@@H](CNC(=O)C(N)=O)N1CCc2ccccc2C1
",0.726,0.8267881048710001,2.9333263726469334
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)c1C
",5.4789400000000015,0.35885063066100004,3.1572203491823903
"C[C@@H](NC(=O)CCCl)C12CC3CC(CC(C3)C1)C2
",3.3364,0.765308372783,4.1414335255394255
"CCC[C@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1
",-1.0276,0.351300774422,5.630373525903256
"CC(=O)NCCc1cc(C)no1
",0.66162,0.733906530955,2.20582967329595
"C[NH+](C)[C@H](CNC(=O)C1CC1)Cc1ccccc1
",0.2684,0.760815508194,3.36072834306512
"C=CCCCOCc1c(C[NH3+])oc2ccccc12
",2.6575,0.600629357605,3.0487944200747554
"O=C(NCCc1cccc(O)c1)NC[C@]1(O)CCCc2ccccc21
",2.458,0.674438351414,2.82176007632677
"O=C(Cn1ccc2ccc(Cl)cc21)NNC(=O)c1ccccc1
",2.7559,0.7225786864589999,1.957809703043765
"C=C1CCC(c2ccccc2)(c2ccccc2)O1
",4.2543,0.7262372930040001,2.5225376320877064
"Cc1cccc(C)c1NC(=O)CC1([NH3+])CCC1
",1.7966400000000002,0.827229866747,2.7829097256532656
"O=C(Nc1ccccc1)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
",5.0507,0.379320282699,2.1604593395661933
"CCc1cc(CNC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)on1
",3.2219,0.914564676857,3.323322652166026
"CCO[C@H](CCNC(=O)[C@@H]1SCCc2ccccc21)C(C)C
",3.5844,0.813336962789,3.5889192880392926
"CC(C)[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N1CCCC1=O
",2.282,0.889795564015,3.1134705558983717
"CCc1ccc([C@H](C)NC(=O)[C@H]2CCC(=O)O2)cc1
",2.1318,0.847830660235,2.832917850639985
"COc1cc(OC[C@@H]2CO2)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
",3.9546,0.55456680647,3.992246958533686
"COC(=O)CC[C@H]1C[NH+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCOCC1
",-0.7045,0.699557018282,5.314614284786766
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2ccc3c(c2)CCO3)C1
",0.5288,0.7563569247040001,3.8844328389493104
"Cc1cc(OCC(=O)NCCCN2CCCC2=O)c2c(C)c(C)c(=O)oc2c1
",2.22576,0.583751592645,2.4889785505798234
"O=C(CSc1ncn[nH]1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1
",-0.2281,0.653265825452,3.818911172850872
"COc1ccc(Cn2ccc([C@H]([NH3+])C3CC3)c2)cc1F
",2.3771,0.8946182627429999,3.4341685915855216
"COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)cc12
",2.6708,0.572926815804,2.7751866964177303
"CN(C)c1cc(C(=O)N2CCC[C@@H]2c2cnn(C)c2)ccn1
",1.8584,0.8735014628919999,2.91995670105897
"N#Cc1nc(NC(=O)CC23CC4CC(CC(C4)C2)C3)[n-]c1C#N
",2.32716,0.92365954173,4.8629576810754545
"COC(=O)C(C)(C)COc1ccc2c(c1)OC[C@@H]2[NH3+]
",0.94,0.835314906724,3.5765253872249403
"Nc1ccc2nc(CN3CCCc4ccccc43)oc2c1
",3.3628,0.716896691141,2.2593421315984235
"C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(C)(=O)=O)CC1
",0.7299,0.8992030043350001,2.3499279665676536
"O=C(CCc1ncc(-c2ccccc2F)o1)NCCc1ccc(Cl)cc1
",4.4256,0.638660565915,2.0387211817713524
"COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)cc1
",4.9366,0.425511890298,3.7422105810173263
"C[C@@H](c1ccco1)N(C(=O)Nc1cccc(C(=O)NC2CC2)c1)C1CC1
",3.9293,0.798405063328,2.760841306431491
"C[C@H]1CC[C@@H](C)[NH+]1Cc1ccc(Cl)o1
",1.8887,0.801180464571,5.176503295578192
"Cc1ccc(/C=C(/C#N)c2nc(C3CC3)cs2)o1
",3.9861,0.752866790719,2.7974742495213256
"CCc1nc(C)c([C@H](C)OC(=O)Cc2ccc(N3CCCC3=O)cc2)s1
",3.98762,0.6944294447220001,2.987576817495769
"Cc1cc(CC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)n[nH]1
",2.64722,0.8754688476770001,3.339979469490906
"C[C@H](NS(=O)(=O)Cc1ccon1)c1cccc(-n2cncn2)c1
",1.4359,0.739365347735,3.162399487249836
"CCCc1cc(=O)n2ncc(-c3ccc(OC)cc3)c2[nH]1
",2.6507,0.7975851798710001,2.488255158893708
"C[C@H](Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
",3.20218,0.475155955359,3.9580775799970898
"CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)Oc3cc(C)[nH]c(=O)c32)cc1
",1.94962,0.8163072608580001,2.9448825603830184
"COCc1nc2scc(-c3ccc(C)cc3)c2c(=O)[nH]1
",3.10642,0.7943504274779999,2.2038275362821267
"COc1cc(OC)c(NC(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)cc1F
",3.8633,0.8613113947419999,2.932801067126276
"COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
",2.7388,0.476918518019,2.0233723064107565
"CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCCN(c4cccc[nH+]4)CC1)(C3)C2
",2.0145,0.8527499487279999,5.567249439023168
"O=C(Cn1c(-c2cccs2)cc2cccnc21)NCCN1CCCC1=O
",2.5034,0.726032441516,2.513699934807791
"CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)c1cn(C)nc1-c1ccccc1)CC2
",1.8472,0.831223357385,4.050635485346243
"COc1ccc(CC(=O)Nc2c(C)nc3c(C)cccn3c2=O)cc1OC
",2.5097400000000003,0.7483070215180001,2.2002490387610987
"CCc1nc(CC(=O)N2CCC[C@H](n3cc[nH+]c3)C2)cs1
",1.7273,0.870207517501,3.935278595512941
"COc1cc(C)c(S(=O)(=O)N[C@@H](C#N)c2ccccc2F)cc1OC
",2.6945,0.847600476103,2.7984821351503
"Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccccc1C(F)(F)F)CC(O)=N2
",4.76652,0.634439917309,3.4566709706116088
"CCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3CC[C@@H]2C)C1=O
",1.165,0.623547168426,2.7962568539303554
"COc1ccc(N2CCC(Nc3ncc(Br)cn3)CC2)cc1
",3.3286,0.8868847840880001,2.09688778026368
"CC(C)[NH2+][C@@](C)(CO)CN(C)C[C@@H]1CCC[NH+]1C
",-1.6819,0.542448152355,5.995262913984479
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1cnc(Cc2ccccc2)s1
",4.1536,0.7487132346170001,2.8707196917113844
"CC1=C(C(N)=O)[C@H](c2cccc(Br)c2)N2[N-]C(SCc3ccccc3)=NC2=[NH+]1
",2.5934,0.7399053079889999,4.190207538658944
"CCc1cc(N2C[C@H]3[C@H]4CC[C@H](O4)[C@H]3C2)nc(N2CCCC2)n1
",2.2528,0.857745706453,4.521492149765863
"C[C@H](NC(=O)Nc1ccc([N-]S(C)(=O)=O)cc1)c1cccc(Cl)c1
",4.1875,0.798289883073,3.2723086021821035
"CCC(=O)Nc1ccc(NC(=O)N2CC[C@H](C)[C@@H](O)C2)cc1
",2.2697,0.802604195257,2.7458037325741333
"CC[C@@H](C)[NH2+]CC(=O)Nc1ccccc1C(F)(F)F
",2.0058,0.852316828934,3.481217172814917
"CN(C(=O)CNC1=NS(=O)(=O)c2ccccc21)c1cccc(C#N)c1
",1.25978,0.904229291387,2.569247719693127
"CC(C)NC(=O)CCNC(=O)c1cccc(-c2nnco2)c1
",1.3811,0.848870698636,2.1791727368393623
"COc1cccc(NCC(=O)NNC(=O)c2ccc(Br)cc2F)c1
",2.4699,0.6785083303139999,2.0014268338407644
"CN(CCOc1ccc(Br)cc1)Cc1cc([N+](=O)[O-])cc2c1OCOC2
",3.7346,0.484939104748,2.5174415476757184
"Cc1nc(C2CC[NH+](Cc3cnc(-c4ccccn4)s3)CC2)no1
",1.85902,0.7887685320919999,3.7901651983562163
"Cc1ccc(N2C(SCc3cccc(F)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1
",3.71754,0.760360062749,3.3127367679680813
"Nc1nc(CSCCN2C(=O)CNC2=O)nc2ccccc12
",0.997,0.638855699515,2.5967958846592847
"CC1=C[C@H](C)[C@H](CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)[C@H](C)C1
",0.7567,0.7284579441750001,6.122519272524048
"Fc1ccc(CSc2nnc(Cc3cccs3)n2C2CC2)c(F)c1
",4.8358,0.561842017997,2.389238824056907
"C=CCn1c(C)c(C)c(=O)c(N2CCOCC2)nc1=S
",1.6122299999999998,0.631229084216,2.8778220890977315
"CCCNC(=O)N(CC[NH+](C)C)CC(C)C
",0.2085,0.660376971337,3.515523200623057
"O=C([O-])CS(=O)(=O)N1CCC1
",-2.2282,0.519591664134,3.017375061571955
"CN(C)C(=O)c1cc(NC(=O)N[C@@H](c2ccccc2)C2CCC2)ccc1F
",4.1904,0.7974442350030001,2.555143494295842
"COCc1ccc(C(=O)N2CCC[C@H](n3nnc4cc(F)ccc43)C2)o1
",2.7871,0.712650903723,2.9535984065368663
"C[C@@H](c1ccc(F)c(F)c1)S(=O)(=O)c1ncccc1Cl
",3.5481,0.848808505159,2.9645060457979757
"Cc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1
",2.90732,0.7229507778309999,2.524585874909377
"O=C1[C@H]2CN(Cc3cnn(-c4ccccc4Cl)c3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12
",0.5139,0.8054968949690001,3.576445669476718
"COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(C(=O)c3cn(C)nc3OC)C1)CC2
",1.883,0.707397062616,2.96078019793068
"COc1cccc(-c2noc(C[S@@](=O)[C@@H](C)c3cccc(C)c3)n2)c1
",4.06352,0.641685628706,3.2057242194179523
"Cc1nnc(C[NH+](Cc2cccc(C#N)c2)C[C@H]2CCCO2)n1C
",0.7593,0.865135676436,4.216896347314234
"O=C(c1cc(F)cc(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1
",3.8609,0.7447938571420001,2.1611050823304883
"COC(=O)c1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C[C@@H]2CCCO2)C4)cc1
",3.72872,0.519889579987,3.3215547798704783
"CS(=O)(=O)N1CCC[C@H](CNc2cc(F)cc(F)c2F)C1
",2.1874,0.867305198663,2.8067539788009195
"COc1cccc(-n2nnnc2SCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1
",2.5525,0.7607360651039999,3.022986191248938
"CCN1CCN(C(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Cl)CC1
",0.5654,0.5629319870049999,4.835329527873399
"COc1ccc(O)c([C@H](C)[NH2+][C@@H](C)CC(C)C)c1
",2.4598,0.816225334857,3.831909278680678
"Cc1noc([C@@H]2CCCN(C(=O)NC3CCC(C(=O)OC(C)(C)C)CC3)C2)n1
",3.16752,0.782441017345,3.0120745209074657
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2OCc2ccccc2)c1
",4.7431199999999984,0.442594305848,1.929416516267942
"C[C@@H](NC(=O)NC1(C)Cc2ccccc2C1)c1nnc2ccccn12
",2.647,0.770117904885,3.1215427686344626
"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)o1
",3.488,0.6803904539360001,2.7107984071589506
"CC(=O)Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1
",3.6525,0.840940341682,1.8484421713763428
"COc1ccc(CSc2nc(C)n[nH]2)cc1
",2.4140200000000003,0.826858979621,2.3553217194954894
"Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1
",2.09642,0.542392436271,2.295981838723033
"CNC(=O)NC(=O)[C@H](C)Sc1ncccc1Cl
",1.6712,0.8288600545389999,2.6692713250007163
"CC1=C[C@H](C)Oc2cc(O)c(O)cc21
",2.282,0.620998545686,3.3495864906195933
"O=C(NC(=S)NCCCN1CCOCC1)c1cccc2c(Br)cccc12
",2.9289,0.552967088288,2.2360861048482756
"CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC(C)(C)CC)C1=O
",2.5386,0.7442339765889999,2.8508674292679466
"O=C(Nc1ccccc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)s1
",4.341,0.623716253301,2.639063575806091
"C[C@@H]1CCC[C@H](c2noc(-c3ccc(C[NH3+])o3)n2)C1
",2.3652,0.921156360853,3.877663547961532
"CCC(=O)N1CCC(N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
",3.4197,0.839614977354,2.7634516351019847
"c1cc2c(cc1Sc1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)OCCCO2
",4.7148,0.490113892543,2.7588761654728597
"CCc1ccc(N2C[C@@H](C(=O)Nc3c(F)cc(F)cc3F)CC2=O)cc1
",3.6579,0.878437317471,2.564546021921481
"Cc1cc(C)c(CCNC(=O)COc2ccc(C(N)=O)cc2)c(C)c1
",2.44846,0.8118398294320001,1.9553495639358405
"CC[C@H](C(=O)NC1CCCCC1)n1ccc(C(=O)NC2CCCCC2)n1
",3.3456,0.801600698741,2.8273731757676344
"CN(CCN1CCOCC1)C(=O)Cn1cccc(C(F)(F)F)c1=O
",0.6577,0.7993815262549999,2.4388712655284803
"CCn1cc2nc(SCC(=O)Nc3ccc(Br)cc3F)n(CC)c(=O)c2n1
",3.2652,0.44941321464,2.513321654145713
"Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
",3.67352,0.773687736603,2.1314083356175075
"CCN(C)C(=O)NC1(C(N)=S)CCCCCC1
",2.0268,0.603484664839,2.6332147423756744
"Cc1cnc(CNS(=O)(=O)N(C)C(C)C)o1
",0.65762,0.843845629588,2.8335968269966827
"CCOc1ccc2nc(NC(=O)C3=NN(c4ccccc4)[C@@H](C(C)=O)C3)sc2c1
",3.8574,0.6482979632670001,2.8396252676954514
"CCc1nc(C)c([C@H](C)[NH2+]C[C@@H]2CN(C3CC3)CCO2)s1
",1.50152,0.874065051631,4.3148295037597855
"CCOC(=O)c1cnc2cc(C(=O)OC)ccc2c1N
",1.7803,0.863854881988,2.0604685226641646
"CCCNS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(SC)cc1)N2
",4.9233,0.497843114504,3.4923336865013805
"CCCNC(=O)C[NH+](C)[C@@H]1CCC[C@H](C)C1
",0.606,0.72186855581,4.510670001802434
"CCCc1cc(C(N)=O)c(NC(=O)c2ccnn2C)s1
",1.7853,0.8861954833869999,2.496212019167661
"Cc1nc(CCNC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)sc1C
",4.43444,0.687342367715,2.941422267858643
"O=C(Cc1c(Cl)cccc1Cl)NNC(=S)Nc1ccccc1
",3.5537,0.568970304015,1.9233985432909757
"O=C([O-])CC[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1
",-1.1793,0.8018050049169999,3.747942718468361
"O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",0.7407,0.63659723092,2.5617766307334047
"CC(C)(CO)NC(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.1581,0.689633405813,4.60892310629217
"CN(C)C(=O)c1ccc(CN2C[C@H](c3ccccc3)OCC2(C)C)[nH]1
",3.0686,0.918638891157,3.317019142260837
"CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CN1C(=O)COc2ccccc21
",3.2060000000000004,0.743292711764,2.3085538104101144
"Cc1ccc(C)c(C(=O)NCCOc2ccc([N-]S(C)(=O)=O)cc2)c1
",3.07704,0.758686495202,2.8074177913605887
"C[C@H]1CCCN(c2nn3c(C(=O)NCc4ccco4)cc(=O)nc3s2)C1
",1.9103,0.7554666857119999,3.1197965603830213
"CCOc1ccc2oc(C)c(C(=O)N3C[C@H]([NH3+])C[C@H]3C(=O)NC(C)C)c2c1
",1.4895200000000002,0.836168440724,3.669570568165037
"CO[C@H](CNC(=O)Nc1cc(C)ccc1C)c1ccc(F)cc1
",3.95174,0.8472778261820001,2.433060151585501
"C[NH+](C)CC1CCN(C(=O)[C@@](C)(N)C(F)(F)F)CC1
",-0.3508,0.7700974712809999,4.180170852748428
"CC[C@@H](NC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C)c1nc(C)cs1
",3.40542,0.854377832669,4.057163658086751
"Cc1c(F)cccc1NC(=O)CNC(=O)Cc1cccc(F)c1
",2.57062,0.888022219914,1.839829917204604
"CCS(=O)(=O)NCCNC(=O)Nc1cc(F)ccc1C
",1.19492,0.698453883633,2.0691927184683614
"O=C1CC[C@]2(CCOC2)CN1Cc1nnc(-c2ccccc2)o1
",2.2657,0.8710410701260001,3.447017860513909
"CCCn1cc(-c2ccncc2)cc1C(=O)NCC[NH+]1CCCCCC1
",2.1488,0.802358771503,3.4933918376417985
"NS(=O)(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1Br
",2.4906,0.864278717713,3.0896938228613187
"O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccncc2)cs1
",3.6171,0.659963076894,2.01128548946366
"CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2csc(C[NH+](C)C)n2)C1
",1.3586,0.768514725629,4.167363846937349
"CN(C)c1nc(-c2ccccc2)nc2c1CCN(C(=O)CO)C2
",1.0866,0.930677236006,2.3998514889501656
"O=C1CCCc2cc(Br)ccc21
",2.9681,0.656434829584,1.971323461860326
"Cc1ccc(CN2CCOC3(CCC3)C2)c(C)c1
",3.0583400000000003,0.784511428069,2.7266017548298263
"O=C(Nc1cccnc1Cl)C(=O)N[C@@H]1CCCC[C@H]1n1cccn1
",2.1701,0.659632412353,3.2564428356085475
"COc1ccc(C(C)=O)c(OS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1
",1.8559,0.490467849365,2.3725255403417105
"Cc1c(CNc2cnccc2C#N)oc2ccccc12
",3.62,0.7634459813269999,2.5245025327919692
"C[C@@H](NC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)[C@@H](O)c1ccc(Cl)cc1
",2.3441,0.6586196823120001,3.97584438565071
"O=C(NC1CCCCCC1)[C@H](Sc1cn[nH]n1)c1ccccc1
",3.4771,0.6360452436330001,2.8295865090515626
"C[C@H]1C[C@H]1C(=O)N1CC[NH+](CCCc2nc3ccccc3o2)CC1
",1.1435,0.906957569543,4.238773270391155
"CC(C)CNC(=O)[C@H](C)N1CCCN(C[C@@H](C)C[NH3+])CC1
",0.0328,0.716823518302,3.4540058435662777
"C[C@](O)(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccco1
",2.0345,0.746172748903,2.9921021845525324
"O=C([O-])CCC(=O)Nc1nncs1
",-0.9933,0.706528564592,3.0111243653934423
"CCCNC(=[NH2+])N[C@@H]1CCCCC1(C)C
",0.6595,0.483896929438,3.805099979591944
"C[C@H](OC[C@@H](O)Cn1nc(N(C)C)sc1=S)c1ccc(Cl)cc1
",3.53219,0.7346302833730001,3.4657670047834763
"O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1cc(-c2ccccc2)on1
",3.9154,0.7536530731800001,2.3092666207920267
"COc1ccccc1-c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)o1
",3.5322,0.7747426635469999,2.88169797348079
"COC(=O)Nc1cccc(NCc2ccc(F)cc2F)c1
",3.7552,0.8755308843170001,1.8773771276029656
"Cc1ccccc1N1C(=S)S[C@H]2C(=O)N=C(SCc3ccccc3F)N=C21
",4.5689199999999985,0.657164538826,3.5137061556345017
"Cc1cccc2[nH+]c(CNC(=O)NCCc3nnc4n3CCC4)cn12
",0.64142,0.727121012844,3.5423207830681065
"CC1CCC(NC(=O)COc2ccc(NC(=O)c3ccco3)cc2)CC1
",3.6056,0.807573883591,2.0023279510021226
"Cc1ccc(S(=O)(=O)Cc2nnc(-c3ccccc3C)o2)c(C)c1
",3.63576,0.7047634969519999,2.2281503700060905
"CC[NH2+][C@H](c1cccc(OC(F)(F)F)c1)c1cscc1C
",3.62782,0.8722786047769999,3.888883296126064
"Cc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)c(OC[C@@H]2CCCO2)c1
",3.19552,0.863020432309,3.2010189190755
"CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1
",4.0964,0.598432087606,2.7686433296137896
"Cc1ccc(-n2nnnc2SCC(=O)N[C@H]2CCCC[C@H]2C)cc1
",2.75772,0.839089101049,2.833167919220587
"CC[C@@H](C(=O)Nc1cccc(C)c1C)n1nc(-c2ccccc2)ccc1=O
",4.1169400000000005,0.715319475816,2.551463648141995
"CC1=C(C(=O)OC(C)C)[C@@H](C)N=C1C(=O)NC1CC1
",1.3762,0.788205055336,3.333388629828492
"C[C@H]1[NH2+]CC[C@H]1c1nc2cc(Br)c(F)cc2[nH]1
",1.9037,0.8349022908849999,4.450789280683166
"CC(C)[C@@H](C[NH2+][C@H](C)C1CC[NH+](C)CC1)N(C)C
",-0.5508,0.682184080484,5.710171778680677
"CC(C)[C@@H](NC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2
",3.7405,0.890731283102,2.6432007578525205
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(F)cc2OC(F)F)C1
",1.8553,0.831413899602,4.036016779056403
"C/C=C/C=N/NC(=O)[C@@H](O)c1ccccc1
",1.3981,0.598622846338,2.8566207770369214
"CC(C)c1ccccc1-n1c(SCc2cccnc2)nnc1-c1cccnc1
",5.14,0.412094783856,2.2802623289028148
"Cc1ccccc1CNc1ccc(C(=O)[O-])c(F)c1F
",2.2488200000000003,0.933606828717,2.443485865321508
"CC(C)(CNC(=O)Nc1ccc(F)cc1OCC(F)F)C(N)=O
",2.1026,0.716064642922,2.503389709922132
"CC[NH2+][C@@H](C)C1CCC(c2ccccc2)CC1
",2.9322,0.814457700997,3.341516591535425
"C[NH+](C)[C@H]1CCN(c2nc3ccc(Cl)cc3s2)C[C@H]1CCCO
",2.0616,0.867031084725,4.028859616786857
"COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4ccc5cc[nH]c5c4)C3)CC2)cc1
",2.1862,0.683826361806,3.682617087285915
"COc1ccc(CC(=O)N2CCN(c3ncccc3F)CC2)c(Cl)c1
",2.774,0.832765541913,2.1117452773467384
"Cc1ccc(-n2c(SCC(=O)NC(N)=O)nc3ccccc32)cc1
",2.62092,0.7122721363719999,2.0089359714108337
"C[C@H]1CN(C(=O)C(=O)NC[C@H](c2cccc(F)c2)N(C)C)c2ccccc21
",2.6949,0.839748830997,3.1866230837575547
"CC[C@@H]1C[NH2+]CCN1C1C(C)(C)C1(C)C
",1.0786,0.7340266015889999,4.824728497415583
"Cc1ccc(C(C)(C)CC(=O)NCC(C)(C)c2ccncc2)cc1
",4.15172,0.8335574098019999,2.3636132235704377
"Cc1cc(N(C)C)ccc1NC(=O)C(=O)N[C@H]1CCc2ccccc21
",2.80322,0.8414611609289999,2.5761411202828146
"Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)no1
",4.3195,0.843930837782,3.0296757350492376
"CCNC(=O)N1CCN(CC(=O)N(CC)c2nc3ccccc3s2)CC1
",1.9963,0.87233377562,2.2539642087983807
"CN(C)S(=O)(=O)N(C)[C@H]1CCN(c2ccccc2Cl)C1=O
",1.1835,0.842464572899,2.953216746296583
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)N1CCN(c2cc[nH+]cc2)CC1
",2.0908,0.890152281552,2.7654653307789854
"Cc1nc2ccccc2nc1-c1cc2cc(Br)ccc2o1
",5.1139199999999985,0.464315565089,2.201521552336331
"C[C@H](C[C@H]1CCC[NH2+]1)Nc1cc([N+](=O)[O-])c(F)cc1F
",1.7893,0.644632936919,4.3824450851431385
"CSCC[C@@H](CO)Nc1nc(C2CCCC2)[nH+]c2c1CC[NH2+]CC2
",0.7412,0.688036667166,4.9471138968874
"CC(=O)c1ccc(N2C(=O)C[C@H](SCC[NH3+])C2=O)cc1
",0.4962,0.645544841725,3.277858866310796
"Cc1ccccc1[C@@H]([NH2+]C[C@H](C)N1CC[NH+](C)CC1)C(C)C
",0.47432,0.800782023673,4.9897068851592525
"COc1ccc(NCC(=O)Nc2c(C)cc(C)cc2C)cc1OC(F)F
",4.27246,0.73877269249,2.1244362066900955
"Cc1c(NC(=O)COc2ccc(Oc3ccccc3)cc2)cccc1C(=O)N1CCCC1
",5.04082,0.546793707395,1.9058619905348948
"CCCOC1(CNC(=O)C(=O)Nc2cccn(C)c2=O)CCCCC1
",1.5695,0.769981452543,2.715126840572246
"COC(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@H]32)cc([N+](=O)[O-])c1
",2.7861,0.479260905252,2.9423189500197697
"COc1cccc(CCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1
",2.0666,0.910926406242,2.5069131369984934
"COC[C@H](O)CNS(=O)(=O)c1c[nH]c2nccc(Cl)c12
",0.5019,0.733524836294,3.206427817359748
"C[C@H](NC(=O)c1cccc(Cl)c1Cl)C(C)(C)C
",4.1578,0.828287468444,2.509832589822853
"Cc1csc(NC(=O)C[NH+](C)Cc2cccc3ccccc23)n1
",2.25812,0.757043378319,3.4129141725645216
"C[C@H](C(=O)O[C@H]1C(=O)N(c2ccccc2)CC1(C)C)N1C(=O)c2ccccc2C1=O
",2.6559,0.573675453074,3.2259481333416904
"CCN(CC#N)C(=O)[C@H]1CCCN1C(=O)OCC(F)(F)F
",1.52178,0.745155179992,3.1081552078350447
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)N1CCC[C@H]2CCC[C@@H]21
",1.9735,0.890422277828,4.563671015167847
"CC(=NNC(=O)c1ccccc1)c1cccc(N)c1
",2.4228,0.500873978681,1.7965720204475952
"CC(=O)Nc1cccc(CNC(=O)[C@@]2(C)CC2(Cl)Cl)c1
",2.8451,0.833522459159,2.632583162392073
"C[C@H](NC(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)c1ccc2c(c1)OCO2
",-0.8927,0.582704123735,4.538794546266115
"CC1CCN(C(=O)N2Cc3ccc(N)cc3C2)CC1
",2.4363,0.727310422175,2.291489969165543
"CC[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCCC[NH+]2Cc2cccnc2)C1
",2.104,0.8719423048280001,4.478821161642089
"Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
",1.34122,0.659033664478,2.2383927184683614
"C[C@H]1CCCC[C@@H]1[NH+](C)Cc1cc(F)cc(C#CC[NH3+])c1
",1.0125,0.789995901935,5.045241939585098
"CCc1noc(CN(C)C(=O)N[C@@H](C)CC(=O)NC(C)C)n1
",1.0766,0.794931119552,2.9858569365806917
"COc1cccc(OC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c1
",3.21892,0.773938563348,2.4548566051849523
"COc1ccc(CNC(=O)N[C@H](C)C(C)(C)C[NH+](C)C)cc1F
",1.1927,0.713682891321,3.588120775797353
"O=C(C[C@@H](O)c1ccccc1)N1CCCCC[C@H]1c1ccco1
",3.847,0.903149882538,2.877798134847442
"CCCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O
",4.4508800000000015,0.444270595248,2.670029530902122
"CC1(C)CC[C@H](O)[C@@H]([C@@H]2CCCCC[NH2+]2)C1
",1.6796,0.706803572932,4.778653078725512
"CC1CCC(C(=O)[C@H](C)[C@H](C)C(=O)[O-])CC1
",1.4039,0.734013640432,3.7298943884766547
"Cn1ncc2c(=O)n(CC(=O)N3CCO[C@@H]4CCCC[C@@H]43)cnc21
",0.3,0.808789265851,3.303288989454701
"CCCCN(C(=O)C[NH+](C)[C@@H]1CCC[C@H](C)C1)[C@H]1CCS(=O)(=O)C1
",0.8956,0.745743801251,4.5897793834203116
"C[NH+](C)C[C@H](O)CNC(=O)CCc1ccco1
",-1.1662,0.593928778967,3.758654431810652
"[NH3+][C@H]1CC[C@@H](OC[C@H]2C[C@H]3CC[C@@H]2C3)C1
",1.6022,0.761182396567,5.361985608387514
"CCN(CC)c1ccc(N/C(C)=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1
",3.5103,0.512268513745,2.3753850989512344
"CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Nc1ccc(Cl)c(C(N)=O)c1
",4.3915,0.643800374185,2.7702970555868767
"CC[C@@H](NC(=O)Nc1cc(C)ccc1F)c1nc(C(F)(F)F)cs1
",4.8822199999999984,0.7296457134890001,2.8977264074537565
"COc1ncccc1CNC(=O)c1cc(F)ccc1O
",1.8649,0.899614306522,1.9657646964903392
"C=CCNC(=O)COc1ccc(Cl)c(Cl)c1
",2.6744,0.823057369534,1.925692531292388
"CC1(C)CCC[C@@H]1[NH2+]CC1CC1
",1.5385,0.664228672286,4.573076800159363
"COc1ccc2c(CC(=O)N[C@@H](C)c3ccccn3)coc2c1
",3.2563,0.772596497746,2.595036550186899
"C[C@@H](NC(=O)C1CC1)C(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",0.1468,0.5929871118119999,2.493109816381222
"CCc1cccc(NC(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCCC4)ccc32)c1
",3.2964,0.711639220661,2.3197148971063943
"CC[C@H]1Oc2ccc(NC(=O)c3ccc(OC)cc3)cc2CN(Cc2ccc(Cl)cc2)C1=O
",5.3007,0.51838974937,2.6683401883305717
"Nc1ncnc2c1nc(SCc1ccc3nsnc3c1)n2C[C@H](O)CO
",1.0587,0.419020919397,3.2895319449984037
"C[C@@H]1CCCC[NH+]1Cc1cccc(NC(=O)Cc2ccc3nc[nH]c3c2)c1
",2.7014,0.6497307475490001,3.9368771051791698
"Cn1ccnc1[C@H](NC(=O)CNC(=O)C(C)(C)C)c1ccc(F)cc1
",1.9271,0.8735715567560001,2.7199683342453205
"COC(=O)c1cnn2c1ncc1c(=O)n(-c3cccc(C)c3)ccc12
",2.12842,0.526767215385,2.437839751886285
"COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2)cc1
",0.1997,0.657366256488,2.1102431907519943
"O=C(Nc1nc2c(s1)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2)[C@H]1CCCO1
",1.5554,0.6673317963059999,3.0128883129832955
"Cc1nn(Cc2ccccc2)c(C)c1C[NH+]1CCC(OC[C@@H]2CCCCO2)CC1
",2.6812400000000003,0.776430843496,3.791252698322937
"COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4c3cnn4Cc3ccccc3)no2)cc1
",4.4024,0.471173243753,2.8168322437571938
"O=C(C[C@@H]1OCCN(Cc2ccccc2)C1=O)Nc1ccc2c(c1)OCO2
",2.1715,0.8781352008069999,2.6687778156200874
"CC(C)(C)C(=O)N1C(=O)c2cccc(N)c2C1=O
",1.4375,0.560099130134,2.519974509461637
"Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(N)c1
",2.71712,0.863456377952,2.6235954977175755
"COc1ncccc1CNS(=O)(=O)c1cc(C)c(F)cc1F
",2.15532,0.916235495848,2.2506187418021413
"O=C(C1CCCC1)N1CCC[C@H]1Cn1nc(-c2cccs2)ccc1=O
",3.153,0.8328783804530001,2.8614995125754543
"CCC(CC)[NH+](Cc1cnn2c1NCCC2)CC(C)C
",1.9282,0.8042750915279999,4.7417202399371705
"CCC[C@@H]1[C@H](C)CCCN1C(=O)N[C@@H](C)c1ncc(C)s1
",4.122719999999998,0.874372516787,3.717939152191312
"Cc1ccc(-c2nnc([S-])n2CC(=O)NC2CCC(C)CC2)cc1
",2.85422,0.86104495934,2.683227374125765
"C=CCNc1nc([C@@]2(C)C[C@@]3(C[C@@H](C)OC3=O)C(=O)O2)cs1
",2.2249,0.521557640682,4.748304701092374
"OC1=Nc2c(ncn2-c2cccc(Cl)c2)[C@H](c2ccccc2)C1
",4.6493,0.712915933262,3.1586846349379685
"CN(C)C(=O)C[NH+]1CCCN(C(=O)CC[C@H]2CCCO2)CC1
",-0.8490000000000001,0.7535680887899999,4.2813676751360665
"N#C/C(=C/c1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1
",5.63408,0.327504381702,2.4354490387610994
"C[NH2+]C[C@H]1CCCC[NH+]1[C@H](C)c1cc(F)ccc1O
",0.2229,0.736133027233,5.261991805247124
"CC(C)C(=O)c1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1
",3.5416,0.6288028463149999,2.2268066811187404
"Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I
",-1.9584,0.473259381144,3.8226363935340943
"Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
",4.13722,0.475881670206,2.6708580988445583
"CCC[C@H](c1ccccc1)[C@@](C)(O)C(=O)[O-]
",1.0712,0.819560316693,3.386802949682892
"Cc1cccc(OCCCCC(=O)N2CCC[NH+](C(C)C)CC2)c1
",2.06972,0.778677894456,3.514294698438788
"COc1cc(F)c(NC(=O)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1F
",0.0937,0.697904052339,3.9337730028326265
"CCSc1ncc(CN2CCc3[nH]c[nH+]c3[C@H]2c2ccc(Cl)nc2)cn1
",2.9269,0.410093174456,4.069573653500427
"CCn1cc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1
",3.8036,0.511452003695,2.6111474940786863
"Cc1ncc(C(=O)[O-])cc1C#N
",-0.3748,0.582983134672,3.1530680037155303
"CC(C)=C[C@@H]1[C@H](/C([O-])=N/S(=O)(=O)c2ccccc2C)C1(C)C
",2.68092,0.484371452125,3.7929830255253862
"CC(C)[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
",2.3523,0.805973308422,2.6781351530698494
"Cc1nc(NC(=O)/C=C/c2cc(Br)ccc2F)sc1C
",4.31344,0.7993057690459999,2.300646424762068
"Cc1occc1C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",4.44222,0.742668744377,2.098837419374634
"CC(C)[C@H](N[C@H](C)C(=O)NC(N)=O)c1ccccc1
",1.5567,0.760264749425,2.7535951152178058
"Cc1nn(C)c(C)c1CCC(=O)N1CCN(C(=O)c2ccccc2F)CC1
",2.09324,0.8292361610079999,2.117089038761097
"Cc1ccc(COc2ccc([C@H]3C(C#N)=C(N)Oc4cc5c(cc43)OCO5)cc2)cc1
",4.5209,0.64829047773,2.848566774521757
"Cc1cccc(C)c1OC[C@H](O)Cn1c(C2CC2)nc2ccccc21
",3.97044,0.715130010112,2.6234899517330543
"Cc1c(C(=O)N(C)Cc2csc(-c3ccccc3)n2)cnc2ccnn12
",3.43342,0.545607233665,2.4701857971559686
"C=CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2C(=O)Nc1cc(F)ccc1F
",1.8695,0.76918228829,4.026907391449861
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC[NH+]1CCC(C)CC1
",-0.93678,0.651877501593,3.7850614753186886
"CC(=O)N(c1ccccc1)c1nc(-c2nc3cc(Cl)ccc3n2C)cs1
",5.0348,0.478185957422,2.3956103626445344
"N#C/C(=C/c1cc(Br)cs1)c1nc(-c2ccc(C#N)cc2)cs1
",5.56996,0.5281339287210001,2.729969842903904
"COc1ccc(F)cc1NC(=O)c1cccc(Nc2cnn(C)c2)c1
",3.5637,0.7270572118359999,2.0070391018321128
"CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1
",3.87112,0.772158926583,2.8613845522417662
"Cc1nc2n(n1)C[C@@H](Nc1nc3c(cnn3C(C)(C)C)c(=O)[nH]1)CC2
",1.2014200000000002,0.733560112684,3.7203437576454514
"Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(F)c3C)n2N)cc1
",2.92464,0.23566616322,2.4187260847482435
"C[C@H]1C[C@H](C)C[NH+](CCCCCn2cncn2)C1
",1.0092,0.776673671591,4.620431541994288
"COc1ccc(C[C@H](C(=O)Nc2ccccc2)[C@@H](C)C(=O)[O-])cc1
",1.8786,0.8477744592249999,2.90329346207488
"CC[C@@H]1CC[NH+](Cc2cc(C)ccc2O)C1
",1.51542,0.800407519448,4.452067135729403
"Cc1c([C@@H](C)[NH2+]Cc2c(Cl)cccc2Cl)cnn1C
",2.85992,0.918402348236,3.7029061564557115
"O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(F)cc1Cl
",5.2496,0.634648894076,2.1028194841052272
"CN(C[C@@H](O)C1CC1)C(=O)Cc1csc(-c2ccccc2)n1
",2.5819,0.888822079761,2.7912678673120705
"C[NH+](CC(=O)NC1CC1)Cc1ccc(Cl)nc1
",0.0283,0.7491887217540001,3.885871125755005
"CCCOc1cc(N2CCN(C(=O)C(C)C)CC2)nc(C)n1
",1.87842,0.836333018662,2.2890282752195428
"C[C@H](Nc1ccc([N+](=O)[O-])cc1C(N)=O)c1cccc(Cl)c1
",3.5202,0.635325646127,2.4684256588753453
"O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)c1ccc(OC(F)F)cc1
",4.8381,0.708150252205,2.563595822682613
"CN1CCC[C@@H]2C[NH+](Cc3cccc(-c4cccnc4)c3)CC[C@@H]21
",2.2476,0.937569881107,4.211775890574132
"C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",1.4889,0.854655667739,2.1961132080076275
"CC1=NN(c2ccccc2)[C@H](Cl)[C@@H]1/C=N/NC(=O)C[C@H]1N=NC(=O)NC1=O
",1.6263,0.345878393508,4.425543844567427
"C[C@@H]1C[C@@H](NC(=O)NCCc2ccc(O)cc2)CN1c1ccccc1
",2.9013,0.778210311787,2.833121050403868
"COC[C@@H](NS(=O)(=O)c1ccc(C)cc1F)c1ccc(C)o1
",2.70154,0.881600175998,2.858695658875348
"C[C@H]1CCC[C@H](C)N1C(=O)Cn1nc(C(C)(C)C)ccc1=O
",2.3303,0.8434774542669999,3.178918888493511
"COc1cc([C@H](C)NS(=O)(=O)CC2CCC2)ccc1F
",2.6148,0.8758617091259999,2.6698239945159234
"CC[NH+]1CC[C@@H](N(C)C(=O)COc2ccc(Cl)c(Cl)c2)[C@H](C)C1
",2.1438,0.876303407532,4.30810635437299
"COc1ccc(CC(=O)n2nc(C)c3c2C[C@H]2[C@@H]3C2(C)C)cc1OC
",3.38732,0.8392628944789999,3.3607294952199216
"Oc1ccc(CNc2ccc(Cl)c(Br)c2)cc1
",4.4202,0.841371156426,1.862573312609788
"Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCC(=O)NCc3ccco3)c12
",2.9765200000000003,0.502547326625,2.4026178610029483
"COc1ccc2c(c1)[nH]c1c([O-])nc(NC(=O)c3ccccc3)nc12
",2.4456,0.599049968744,2.540572390022797
"COc1cccc(CCl)c1OC[C@H]1CSc2ccccc21
",4.7023,0.7108270886220001,2.9331870444410626
"CC[C@@H]1CCCCN1C(=O)CN(C)c1nc2ccccc2s1
",3.5236,0.8454322710529999,2.6715846698643566
"COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1
",3.4244,0.854731925487,2.743832271623777
"Cc1sc(-c2ccco2)nc1C(=O)OC[C@@H]1COc2ccccc2O1
",3.70832,0.644539688283,2.9861547285923127
"CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@@H](C)Sc2ccc(Br)cc2)CC1
",4.275,0.565292478505,2.5508024430240663
"CN(Cc1ccc(Cl)cc1)C(=O)c1cc(-c2cccnc2)nc2ccccc12
",5.2224,0.463956278271,2.0042058352609526
"CCCSc1ccc2c(c1)=[NH+][C@@H](NC(=O)CSc1nc(C)cc(C)n1)[NH+]=2
",-1.79836,0.408360670409,4.2706662402167
"CCn1c(SCc2cc(Br)ccc2F)nc2cc(S(N)(=O)=O)ccc21
",3.8975,0.58609119206,2.3107803331666084
"C/C(=C/C(=O)NNC(=O)CC(C)(C)C)c1ccc(F)cc1F
",2.9517,0.659741230412,2.488982508380392
"COc1ccc(Br)cc1CNc1cnn(C(C)(C)C)c1
",4.0213,0.8823776115719999,2.3755742569299
"O=C(COC(=O)c1ccccc1Br)c1ccc(Br)cc1
",4.2513,0.548533372003,1.7301624986881414
"CCOc1ccccc1NC(=O)C(=O)NCCC1=c2ccccc2=[NH+]C1
",-0.9052,0.617901232283,3.0820694894636604
"Cc1ccc([C@@H](c2nnnn2C2CCCC2)N2CC[NH+](C3CCCC3)CC2)cc1
",2.32912,0.845352185654,3.900399656125737
"COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccncc1
",4.0807,0.466860396983,3.248578928492485
"Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3SC(F)F)n2)cc1F
",5.070119999999998,0.5316165534399999,2.3337730753345216
"CCc1noc(C)c1C(=O)N[C@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccccc1
",2.17912,0.5841990383160001,3.246905950439041
"CNC(=O)[C@@H]1OC(C)(C(C)(C)C)O[C@H]1C(=O)NC
",0.0247,0.7528013419830001,3.896417430854592
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1
",4.26246,0.503571516833,2.15483072021458
"O=S(=O)(/N=C(\[O-])CCCOc1ccc(F)cc1F)c1ccc(F)cc1
",2.4106,0.424842034485,2.5867482261431967
"C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccc(-c3ncc[nH]3)cc2)o1
",4.445,0.648668813,3.210071050403868
"Cc1nc(CCC(=O)N(C)C)cc([C@H]2CCCN2Cc2[nH]cc[nH+]2)n1
",1.28512,0.866788124178,4.125074133748223
"COCCNC(=O)c1cc2c(C)nc3ccccc3c2o1
",2.66562,0.745167565848,2.1963851588937064
"CC(C)Oc1ccccc1C(=O)Nc1ccnc2[nH]ncc12
",2.9974,0.767315796019,2.2071453352087342
"COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(F)cc2)cc1
",4.4415,0.6634604825770001,2.181262056512576
"C[NH+](CC(=O)Nc1ccccc1F)C1CCCC1
",1.2215,0.838648820141,3.595179130395437
"Cc1cnc(CNC(=O)N2CCC(CN3CCOCC3)CC2)s1
",1.7053200000000002,0.915057012353,2.487768016372227
"O=C(NC1CC1)c1ccc(CN(C(=O)c2cc(Br)ccc2Cl)C2CC2)cc1
",4.7995,0.660988592663,2.0499739618380217
"Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)cc1
",3.4147199999999995,0.775070364716,3.235042188098457
"COCCOCC(=O)N[C@H]1CC[C@@H](SC)C1
",1.0497,0.692487227597,3.2685655972678638
"O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2cccs2)on1
",3.4266,0.780794506812,2.230955383833562
"O=C([O-])CCCCC(=O)N1CCC(CO)CC1
",-0.4724,0.663115769702,2.5924279566359734
"Cc1nc(CN2CCN(c3ncnc4sc(C)cc34)CC2)no1
",2.0133400000000004,0.730850336708,2.5620825973136725
"O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(Oc2ccccc2)cc1
",3.9742,0.574232187862,1.9523389136118168
"Cc1ccc(N)c(C)c1OC[C@@H]1CSc2ccccc21
",4.15394,0.827045309655,3.015603481695413
"Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(F)cc4)cc3C2=O)c1C
",4.03864,0.4547111414600001,2.1208070989098253
"CCOC(=O)c1noc(C)c1C(=O)[O-]
",-0.47678,0.632673160417,2.841878090889644
"CCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.86434,0.494942589857,2.530743572799782
"CCNS(=O)(=O)[C@H]1CC[NH+](C[C@H](O)c2c(F)cccc2F)C1
",-0.4053,0.6869414679629999,4.70237334517932
"Cc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1C
",3.13934,0.755589956727,2.427063915803988
"O=C(c1cc(=O)c2cc(F)ccc2o1)N(Cc1cccc2ccccc12)C[C@H]1CCCO1
",4.9067,0.431333614195,2.8342375180299357
"CCOc1ccccc1C[NH2+]C1CCN(CC(=O)NC)CC1
",0.3591,0.781668302934,3.0278750055384065
"COc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)C3=CCCCC3)C2)cc1
",3.5776,0.7624994324429999,3.151257537946252
"O=C1CCCN1Cc1ccc(CNc2ncnc3ccc(F)cc23)cc1
",3.5034,0.747783000047,2.1450224044434165
"CC1=NN(c2ccc(C(=O)Nc3cccnc3-n3cccn3)cc2)CC1
",3.1056,0.7774973610870001,2.5116521615284384
"COCCOc1ccc(F)cc1NC(=O)[C@@H]1CCO[C@H]1C
",2.2144,0.820237400457,3.0400892169279725
"Cc1ccc2nc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)sc2c1
",4.9142199999999985,0.3947598433340001,2.4685583281146317
"O=[N+]([O-])c1cccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)c1
",0.3955,0.588076059343,4.004154980854606
"O=C(Nc1cccc(C(=O)N2Cc3nc(-c4ccccc4)sc3C2)c1)c1ccsc1
",5.2799,0.461224706709,2.3632527040668627
"CC[C@@H](CC1CCCCC1)C(=O)NNC(=O)[C@H]1CCCO1
",2.3094,0.766219732931,3.155062280813241
"CC(=O)c1ccc(NC(=O)c2ccc3c(c2)nc(C)n3C)cc1C
",3.64504,0.7293134411759999,2.056312524269739
"C[n+]1c(N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
",1.0872,0.42794334137,2.7754577297165586
"COc1ccc(NC(=S)Nc2ccc(C)c(C)c2)c(C)c1
",4.42936,0.786358620669,1.7384003843578988
"C[S@](=O)c1ccc(C[NH+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
",2.0084,0.870156904401,3.9612337631503447
"CN1CCC[NH+](Cc2cccc(OC3CCN(C(=O)c4ccoc4)CC3)c2)CC1
",1.6836,0.8395412360969999,3.8244378566939776
"CON(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
",2.0714,0.798572563179,2.1799884871128654
"C[C@@H]1CCC[C@H](NC(=O)C(=O)NCC[NH3+])C1
",-0.9606,0.570396092045,3.676228254610521
"Cc1cc(C)cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1
",2.73474,0.7962907657870001,2.0493280528587974
"COc1cc(CNC(=O)COc2ccccc2C#N)ccn1
",1.65708,0.883483461496,2.0564859945493943
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1Sc1ccccc1
",2.6465,0.931520752839,3.680356365586833
"c1cnc2c(SCc3cn4cccnc4n3)cccc2c1
",3.5698,0.528231390133,2.4673798841684316
"CC1(C)CCN(c2nccnc2C#N)C1
",1.58458,0.699699207676,2.7521715803423787
"CCN[C@@]1(C#N)CCC[C@H](SCc2ccccc2C)C1
",4.0427,0.855643036027,3.494843200711779
"C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1
",-0.47122,0.7362800016600001,3.3781877356867094
"C[C@@H](O)C(=O)N[C@H](C)c1ccc(-c2ccc(Cl)cc2)s1
",3.6265,0.882461300245,2.8670187914368452
"C[C@H](NS(=O)(=O)c1ncn(C)c1Cl)c1cc(F)ccc1F
",2.3912,0.93314894003,2.9719980649779014
"COc1cccc(NC(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1
",3.2606,0.852450180638,1.8939397480518083
"CC[NH+](CC)[C@H](C)CNC(=O)[C@H]1Cc2cc(F)ccc2O1
",0.5586,0.820727651251,4.087931140229686
"O=C1NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C[C@@H]1O
",-0.9414,0.674777800207,3.1849617284997827
"C[C@@H]1CCCN1C(=O)CC[NH+](C)C[C@H](O)CN1CCOCC1
",-1.4048,0.6416259089590001,4.23786399034061
"Cc1cc2c(c(=O)n1CC[NH+](C)C)[C@@]1(C(=O)N(CC(C)C)c3ccccc31)C(C#N)=C(N)O2
",0.6762,0.7121828676440001,4.455268725698375
"C[NH+](C)CCCNC(=O)/C=N/O
",-1.9028,0.209365467001,4.347506465253992
"O=S1(=O)CC[C@@H](/[NH+]=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1
",1.94,0.857346259718,3.8643291576346517
"O=C(c1ccon1)N1CCC(c2ccc(F)cc2)CC1
",2.8335,0.83974339114,2.1759852914126583
"Nc1cccc(OCCCOc2cccc(Br)c2)c1
",3.8792,0.627319332778,1.8094693631049363
"C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCn2c(nn(C)c2=O)C1
",1.2171,0.911034201483,3.0036113993849014
"CC[C@@H]([NH2+]C)[C@@H](C)c1ncc(Br)cc1C
",2.22782,0.896786297457,4.432944086877294
"CCCn1cc(NC(=O)COCC2CC2)cn1
",1.6582,0.790795902436,2.240639658763632
"CN(C)/N=C\c1ccc(OC(=O)c2ccccc2Cl)cc1
",3.4547,0.367821037347,2.0730232814491174
"CCc1cccc(OCC(=O)NNC(=O)c2ccccc2OC)c1
",2.0976,0.799552534518,1.786310179555629
"CSCC[C@@H]1NC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
",1.9376,0.511588850723,3.0407296355415667
"Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1
",3.3249,0.814480816732,2.008565115428516
"O=[N+]([O-])c1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)nc1
",4.2612,0.33566345672,2.5987796571368715
"Cc1ccc(Br)c(NCc2cnc3c(cnn3C(C)C)c2)c1
",4.69522,0.702051022605,2.377885143787253
"C[C@H]1CCC[C@H](NC(=O)NCCC[NH+](C)CC(F)(F)F)C1
",1.3314,0.6440123578970001,4.34867648291866
"Cc1cc(C)n(-c2cc(Cl)ccc2-c2cncnc2)n1
",3.59954,0.703903990766,2.3276291557153237
"O=C(COc1ccc([N+](=O)[O-])cc1Br)NCC1CC1
",2.2623,0.642456627109,2.013309002696115
"COc1ccc([C@@H]2CCN(C(=O)C(=O)Nc3ccc4c(c3)COC4)C2)cc1
",2.68,0.844909077508,2.7748207487337115
"C[C@H](CCc1ccc(O)cc1)NC(=O)N(C)CCc1ccccn1
",2.9924,0.813077700916,2.5960157391627714
"Cc1nc(C(C)(C)C)sc1[C@@H](C)N[C@@H](CO)c1ccc(Cl)c(F)c1
",4.92572,0.750667793291,3.398990839371089
"COCCNC(=O)[C@H](C)S(=O)(=O)c1cccc(C)c1
",0.91982,0.80069053214,2.528756539330754
"COC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1
",2.0564,0.845941876077,1.9826364238995209
"O=C(CCC(=O)c1ccc(Br)cc1)NCCc1cccs1
",3.8324,0.733724610348,1.9263736204321693
"Cc1occc1-c1nnc(S[C@H](C)c2ccccc2)n1-c1ccccc1
",5.689019999999998,0.419257007003,2.6221750705044773
"[NH3+]C[C@H]1CC[C@@H](c2nc(Cc3ccccc3F)no2)O1
",1.2615,0.923884017919,3.825712333756593
"C[C@H](c1ccc(Cl)cc1)N(C)c1cncc(C[NH3+])n1
",2.0693,0.934833777621,3.4368599970273297
"Cc1csc(CCNS(=O)(=O)c2cccc(C#N)c2)n1
",1.8442,0.919495743661,2.263538597589241
"CCOc1ccc2nc(NC(=O)[C@H](C)n3nc(-c4ccc(C)cc4)ccc3=O)sc2c1
",4.426819999999998,0.464432750597,2.7152176136825954
"CCn1c(CNc2cccc(C)c2)nc2ccccc21
",3.97672,0.746178875697,1.8410325062667676
"CC(C)C[C@@H](CCO)CNC(=O)C1[C@H]2CCCC[C@@H]12
",2.5835,0.7427878612450001,3.6390666273221406
"CN1CCO[C@H](CNC(=O)N[C@H]2COC[C@@]2(C)C(=O)[O-])C1
",-2.2288,0.6460869401100001,4.162940213199269
"Cn1cc(CCC[NH+](C)Cc2ccc(Br)cc2)cn1
",1.8301,0.8667162190600001,3.757318681110542
"CCOc1ccccc1NC(=O)C[C@@H]1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21
",4.27334,0.401808830896,3.0556516494645
"CCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N(C)C)cc2C)c1
",3.76032,0.831967298836,2.058854221251268
"C=CCCC[C@H](C)[NH+]1CCC(NC(=O)c2ccc(C)s2)CC1
",2.57842,0.5858549414,4.1444480161954464
"COc1cccc(C(=O)N[C@@H](C)C(=O)OC2CCCC2)c1F
",2.4384,0.848345472849,2.6084188619018285
"Cc1ccc2c(c1)c(CNC(=O)c1occc1C)nn2C
",2.71314,0.799895537579,2.4265414040045297
"COc1ccc(C(=O)NCCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-]
",2.7616,0.509076208705,2.063483204595263
"CCc1nn(C)c(OC)c1C[NH2+]Cc1ncc(-c2ccccc2)s1
",2.3782,0.716934489267,3.3530013658629274
"C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(F)c(F)c1
",3.4983,0.813929327085,2.910670535690784
"CCN(CC)C(=O)Nc1ccc(C(=O)NCC(C)C)c(Cl)c1
",3.5995,0.8180236215510001,1.983116838281932
"CN(C(=O)c1cc(-c2ccccc2F)on1)c1cccc2ncccc12
",4.3055,0.5312530460379999,2.2902651817713533
"COc1ccc(-c2cc3c(n(C)c2=O)CC[NH+]([C@@H]2CCSC2)C3)c2ccc(C)nc12
",2.36402,0.704693620898,4.398278954299942
"O=S(=O)(NCc1ccon1)c1sccc1Br
",1.9771,0.938716953164,2.838397706117563
"Cc1ccccc1C(=O)Nc1cc(-c2ccccc2C)nn1C
",3.95624,0.7687117298139999,1.933851725636556
"COCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccc(C)s2)c1
",2.6760200000000003,0.678128315237,2.6092687429096277
"Cc1oc(C(=O)N[C@@H](C)c2ccccc2F)cc1S(=O)(=O)N1CCCC1
",3.0026200000000003,0.855765802306,2.6845671757676346
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(C)c3ccccc32)C1
",1.9384,0.790639940852,3.0336059405137568
"C[C@H](C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2S1(=O)=O
",1.9974,0.924219202179,2.64134356721707
"CC(C)n1nccc1NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
",3.3466,0.866254894147,2.605331312981772
"CCC(CC)c1cc(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)on1
",2.3709,0.8272690462369999,3.636002505095072
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1
",3.4338,0.606231977717,2.2215196460307642
"CC(C)[NH+]1CCN(Cc2cc3n(n2)CCN(C(=O)c2ncn[n-]2)C3)C[C@H]1C
",-1.2163,0.764123214228,5.2183282186226885
"CC[NH2+][C@H](CC(C)C)[C@H]1C[NH+](C)CCN1C
",-1.1869,0.641899906373,5.985058373895456
"C=C(C)C[NH+](CC)Cc1ccc(Cl)c([N+](=O)[O-])c1
",2.2291,0.490309468047,4.097764650757426
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(NC(=O)C(C)C)c1
",3.4502,0.594637304864,1.8643761850216232
"CCC[C@]1(Cc2ccc(F)c(Br)c2)CCC[NH2+]1
",3.0268,0.870540569695,4.142955229682992
"CC(=O)c1cccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1
",4.0576,0.500870099308,2.1727492581546635
"CC1(C)C[NH+](CCCc2nc(-c3ccccc3)no2)CC[S@]1=O
",1.095,0.90105667249,4.417904167620637
"O=C(c1cc2ccccc2oc1=O)N(CC[NH+]1CCOCC1)c1nc2c(F)cccc2s1
",2.1037,0.469547841171,3.4447920153487903
"CCNC(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1=O
",2.1545,0.900534207295,2.5225402948822246
"Cc1cc(NC(=O)CN2CCN(C(=O)N[C@H]3C[C@@H]3C)CC2)no1
",0.6571199999999999,0.8652042477299998,2.9926187218164437
"COc1ccc(CNC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1OC
",2.65918,0.8348360489309999,2.3131334279751226
"C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@H]1CCCO1
",0.8834,0.8405250092919999,3.2652422369458183
"CC(C)(C)OC(=O)[C@H](C1CCCCC1)[C@H]([NH3+])C(=O)[O-]
",-0.115,0.7439133638269999,4.06922483467482
"Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)[nH]2)cc1
",4.91434,0.656500296193,2.1662494677395845
"CC(C)(C)Oc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2CO)cc1
",2.4697,0.729069364384,2.9558619366914933
"Cc1ccc(/C=C2\SC(S)=NC2=O)c(C)c1
",3.2035400000000003,0.6023423962510001,2.8155219019217586
"Fc1cccc(C[NH2+]Cc2ccc(OCc3ccccc3)cc2)c1
",3.6683,0.686529829214,2.5056146024732264
"CC[C@H]1CCC[NH+]1[C@@H](C)[C@@H](C)C[NH2+]C(C)(C)C
",0.8302,0.723952967984,6.108286587844275
"N#C/C(=C\c1ccc(COc2ccc3c(c2)CCC3)o1)C(N)=O
",2.73958,0.6755597263009999,2.464041870875933
"Cc1ccc(Br)c(NCc2nc(C)cs2)c1
",4.13454,0.885684046703,2.1907023215021777
"C[C@H]1C[C@H](NCCS(=O)(=O)C(C)(C)C)C[NH+]1C
",-0.5352,0.7453732904539999,4.973023073329624
"C[NH2+]CCCC(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-2.6265,0.504783036619,4.619481281501495
"CCCSc1nc2n(n1)[C@@H](c1ccc(C(=O)[O-])cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
",3.37972,0.507748386072,3.485981833439068
"COc1cc(N2CC[NH+](C)[C@@]3(CCNC(=O)CC3)C2)nc(OC)n1
",-1.1326,0.7655118381489999,5.0106087434352435
"CC(C)[C@@H](Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)[O-]
",2.088,0.6663146677449999,3.183612297018444
"CN(Cc1ccc(Br)o1)C(=O)c1ccnc(OC(C)(C)C)c1
",3.8866,0.796145528536,2.5480848956482944
"CC[NH2+]C[C@@H](Cc1ccc(F)cc1)c1ccccc1Cl
",3.3887,0.8239177496619999,3.2206528744079623
"CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1
",4.1958,0.7678928517199999,2.25593107007483
"C[C@H]1C[NH+](C[C@@H]2CCCO2)CCC1=O
",-0.3408,0.6814619122390001,5.119404419838547
"CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@@H](N1CCOc3ccc(Cl)cc3C1)CC2
",3.8907,0.601652595415,3.0916945970867094
"CCc1nn(C)c(Cl)c1CN1CCC(N2CCO[C@H](C)C2)CC1
",2.321,0.8431521399199999,3.0911228438931917
"CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)CCC2=O)c1
",0.6778,0.777654235063,2.1421719866823263
"C[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
",4.4853,0.615061671169,2.755539818589675
"CCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1cccc(F)c1
",2.9645,0.720499511514,3.4055607919540414
"Cc1ccc(NC(=O)NCCNc2ccc(C)nn2)c(Cl)c1
",2.98044,0.7328890947319999,2.1721513968889905
"CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(C)cc1
",4.3543400000000005,0.695063639947,2.8679430003687165
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
",2.7249,0.561750028673,2.5870231345975374
"CCOc1ccccc1NC(=O)c1csc(NC(=O)c2ccc(Cl)cc2)n1
",4.6998,0.599160714413,1.887759328471388
"Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)NC(C)C)n1C
",1.6473400000000002,0.637799023377,2.5868642879194055
"O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)N[C@H](CCO)C1CC1
",1.6378,0.7085215478829999,3.0700260612381034
"C=CCN(CC=C)C(=O)c1cc(N(C)C2CCCCC2)nc2ccccc12
",4.8179,0.632964497068,2.595472215584275
"COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1=O
",2.66842,0.658576369266,2.9182408016844352
"C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC)cc1OC
",4.63002,0.4993227742270001,2.8969659257153904
"CSc1ncnc(N2CC[NH+](Cc3ccccc3C)CC2)c1C#N
",1.2837,0.678943706177,3.637989325729148
"Cc1ccc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1
",3.44342,0.658842122816,2.2967623150031344
"NC(=O)c1cc(-c2csc(NC(=O)c3ccc(Br)o3)n2)c[nH]1
",2.8449,0.640154109585,2.571438741802142
"Fc1cccc(Cc2cccc([C@H]3CCC[NH+](Cc4cccnc4)C3)n2)c1
",3.169,0.744933110725,3.994106545296015
"CC(C)c1cc(C(=O)Nc2cc(F)ccc2F)n(C)n1
",3.074,0.926930574894,2.1877722056478484
"CCC[NH+]1CC[C@@H](CNC(=O)C(=O)Nc2ccc(C)c(NC(C)=O)c2)C1
",0.32292,0.562818808189,3.969768534460116
"COc1ccccc1OS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)NC2=O
",2.4997,0.548367024801,2.3468524800566453
"Cc1n[nH]c(C)c1CCOC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2
",2.5484400000000003,0.846744135238,4.2191332329237925
"COc1ccc(N2C[C@@H](/C([O-])=N/c3nc(C(F)(F)F)n[nH]3)CC2=O)cc1
",1.2755,0.653689762561,3.6007921757676344
"CCC(CC)(NC(=O)N1CCN2C(=O)NC[C@H]2C1)C(=O)[O-]
",-1.2859,0.71125844525,3.7946551933758186
"CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c1C
",4.28756,0.27164363846,2.5221163404304985
"Cn1cnc(NC(=O)NCc2cccc(Cl)c2F)n1
",1.9293,0.909238617283,2.4251975647146478
"[NH3+][C@H]1CCC[C@@H]1NC(=O)N1CCCC1
",-0.0452,0.6278370532399999,3.713080015303978
"C[C@@H](C#N)CN(C)c1ccc([N+](=O)[O-])cc1C#N
",2.06236,0.599097275287,3.078621381526657
"CCCCc1nnc(NC(=O)NCC(=O)Nc2cccc(F)c2)s1
",2.78,0.7103333386480001,2.122154749691376
"Cc1cccc(N[C@@]2(C[NH3+])CCCCC2(C)C)c1
",2.98782,0.838087638844,3.6835957276805047
"C[C@H](O)CN(C)C(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
",2.1548,0.76942316343,3.0088748741580096
"Cc1cc(C)c2c(=O)cc(CS[C@@H]3NN[C@@H](c4ccco4)[NH+]3C)[nH]c2c1
",1.57604,0.565408590747,4.762104030470779
"CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(=O)n2N)sc2c1CC[C@@H](C)C2
",1.75432,0.400186692178,3.0201293385944314
"COCCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc12
",2.1143400000000003,0.501972398397,2.5808826138289174
"O=C(Nc1ccc(F)cc1)N[C@H]1CCN(Cc2cnc(Cl)s2)C1
",3.3316,0.8689609477760001,2.691686899837249
"Cc1ccc(NC(=O)COc2ccccc2)cc1C(F)(F)F
",4.03132,0.892367757334,1.7335523609698598
"CCCN1CCO[C@H](c2ncnc(N)n2)C1
",0.2371,0.8097079293070001,3.216666261986754
"Cc1cc(=O)n(C)cc1NC(=O)c1occc1Br
",2.30152,0.926891988782,2.6405086755994507
"CCCCc1oc2ccccc2c1/C=C\C([O-])=N\S(C)(=O)=O
",2.507,0.6038185394860001,3.1097057027100856
"O=C(c1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
",3.6871,0.60465648062,2.034720416026719
"Cn1nc2c(cc1=O)CN(C(=O)NCc1csc(C3CC3)n1)CC2
",1.3821,0.921053110079,2.783453165980968
"CC(C)C[C@H]1CCN(C(=O)C=C2CCSCC2)C1
",3.3344,0.717716623265,3.5635827503049384
"C[C@@H](Sc1ccc2c(c1)OCCCO2)[C@H](C)C(=O)[O-]
",1.7145,0.792567547567,3.638304207679173
"CCC[NH+]1CCN(C[C@@H]2CCC(C)(C)[C@@H]2[NH2+]C)CC1
",-0.4051,0.7230573542669999,5.667604352817055
"COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cc(OC)ccc2OC)cc1
",4.9897,0.395658304354,2.805580364477916
"Cn1c(C(=O)NC[C@@H](O)c2ccc(F)c(F)c2)cc(Cl)c1Cl
",3.0735,0.880814574908,2.809569583256049
"Cn1cccc(NC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)c1=O
",2.5929,0.876345001426,1.977022153102446
"CCCc1sc(C(=O)N2CCC[C@@H]2CS(N)(=O)=O)cc1CC
",2.1561,0.8613915733299999,3.198168735798422
"CC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1
",4.5761400000000005,0.6847605800959999,1.9149034922023949
"C/C(=N\Nc1ccncc1[N+](=O)[O-])C(=O)[O-]
",-0.4725,0.434235558771,3.1357846113053984
"C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1c(F)cccc1F
",0.6664,0.8155713498970001,3.9888248556037538
"Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)c(N2CCCC2)o1
",4.60952,0.422996700824,2.7981606013762
"Cc1nn(C)c(C)c1CN(C)Cc1c2cccn(CC(=O)N(C)C)c-2nc1C(F)(F)F
",3.07724,0.5888522520830001,3.0140538426200063
"Cc1noc(C)c1[C@H](C)NC(=O)NCC(=O)Nc1ccc(F)cc1
",2.42944,0.7821608537899999,2.666579231552733
"C=CCN1C(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2C1=O
",3.984,0.514411230839,2.2504850711497633
"CCc1ccccc1NC(=O)C(=O)NCCCN1CCOCC1
",1.026,0.6151378352920001,1.9892131995472602
"COC[C@H](C)NC(=O)CSCC(C)C
",1.5267,0.712079411856,2.7085849040127443
"FC(F)(F)Cc1ccc2ccccc2c1
",3.9446,0.645505773964,1.8058924594632584
"[NH3+]C[C@]1([C@]2(O)CCOC2)COc2ccccc2C1
",0.0012,0.798586978853,4.388444559745767
"COc1ccc([C@@H]2C[C@@H]3C(=O)N=N[C@@H](SCC(=O)Nc4ccc(C)cc4Cl)N3N2)cc1OC
",3.93352,0.586175430176,3.997019395673561
"COCC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1
",2.2779,0.703912897886,2.9928103001328914
"COc1ccc(N2C[C@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1
",4.0282,0.621914990646,2.57167902192148
"O=c1[nH]c(Cc2cccnc2)nc2sc3c(c12)CCSC3
",2.7597,0.7854457486319999,2.7251111142286955
"Cc1ccc(P(C)(=O)c2ccc(C)cc2)cc1
",3.2471400000000004,0.729148895335,2.339997842069689
"CC(=O)c1cccc(S(=O)(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1
",3.51244,0.5832360535059999,2.1607282239833427
"CCCn1c(C)cc(-c2csc(NC(=O)[C@@H]3CCO[C@H]3C)n2)c1C
",4.00194,0.8577653405500001,3.4111228535788967
"COCCN1C(=O)NC(=N)[C@@]12CCCS[C@H]2C
",1.28957,0.8095704958159999,4.818017740309561
"NC(=O)C1CCN(C(=O)C2CCN(C(=O)Cc3cccc(F)c3)CC2)CC1
",1.3307,0.871304796894,2.08744843147365
"C[C@@H]1C[C@H](OC(=O)CSc2nnnn2C)CC(C)(C)C1
",2.0602,0.628572385202,3.4125069033249567
"C[C@@H](CS(=O)(=O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1)C(=O)[O-]
",-0.857,0.684671251963,4.327987581438588
"Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1ccccc1Cl
",4.83022,0.561645096468,3.4860755234141165
"COC(=O)C[C@@H]1CN(Cc2c(C)nn(CC(C)C)c2Cl)CCO1
",2.2648200000000003,0.743085245714,3.009280206530555
"Cc1nc(C(=O)NCC2C[C@@H]3CC[C@H](C2)[NH+]3C)n[nH]1
",-0.70138,0.705284674761,5.813713763755461
"CCOC(=O)/C=C/[n+]1cccc(C)c1
",1.3163200000000002,0.415086392373,3.1300723016684704
"NC(=O)C(NC(=O)c1csc(-c2ccc(Cl)s2)n1)C(N)=O
",0.594,0.69846927617,2.6651100171933013
"CNC(=O)Nc1cc(-c2cccc(Cl)c2)nn1CCO
",1.9471,0.810731530953,2.2859298063804503
"CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2c(c1)OCO2
",4.213,0.745431783814,2.1073468120404493
"CC(C)c1ccccc1NC(=O)C(=O)N1CCNC(=O)C1
",0.7069,0.800640401113,2.2673688193711605
"COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cccc(Cl)c1
",4.8706,0.532668415476,2.273821797155969
"C[C@H](NC(=O)CCSc1ccccn1)[C@H]1CCCO1
",2.2475,0.813934718178,3.0721748766328614
"COc1ccc(CNC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1
",1.4484,0.601262196845,3.5726373956697044
"CCn1cnnc1CNC(=O)NC[C@H]1C[C@]12CCc1ccccc12
",2.0013,0.8875746924950001,3.9449567330926474
"CC(C)[C@H](CO)NS(=O)(=O)C(C)C
",0.3311,0.7011380455699999,3.1186702247743376
"Cc1c(C(=O)N[C@@H](C)C[NH+]2CCC[C@H](C)C2)cnn1-c1ccncc1
",1.00882,0.864287045606,4.358735384515901
"CSCc1cc(F)ccc1CNC(=O)c1cc(C)on1
",2.91512,0.913044469364,2.3290803558309983
"CC(C)N(C)C(=O)c1nc(C2CC2)n2ccccc12
",2.6921,0.843833467002,2.5056276417493692
"O=C(CC1CCCC1)c1cccc(C(F)(F)F)c1F
",4.6075,0.555195402103,2.236612848849962
"C[C@H](OC(=O)c1cc(F)cc(F)c1)c1nc2ccccc2n1C(F)F
",4.6276,0.485528067468,2.8417716984003487
"COc1cccc(C(=O)N(C(C)C)C2CCCC2)c1F
",3.6275,0.82025386802,2.1981143967900376
"Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2
",2.8145,0.910042590131,2.1693053537809264
"CN(C[C@H]1CCOC1)C(=O)Nc1ccc(F)cc1C(F)(F)F
",3.3447,0.8519332078569999,2.7986933511830383
"Cc1cnc(NC(=O)c2c(F)ccc(N)c2F)s1
",2.56422,0.821437399138,2.4261419566041593
"CS(=O)(=O)NCCC(=O)N1CCC(Cc2cccc(C(=O)[O-])c2)CC1
",-0.2295,0.7404149694069999,2.58492414587564
"CCOc1ccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2ccccc2)cc1
",3.2989,0.6358706433219999,2.4467778826283406
"CC(C)[C@@H]([NH3+])C(=O)N1CCN(CCO)CC1
",-1.6106,0.64703767472,3.29544009725159
"Cc1cccnc1NC(=O)[C@H]1CCCN(c2cnc3ccccc3n2)C1
",3.18832,0.7762261667910001,2.6621394429741123
"Cc1cc(C(=O)NCCCC[NH+]2CCCC2)c(C)o1
",1.08514,0.766369262801,3.699651507627082
"CN(Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1cc[nH+]c(N(C)C)c1
",3.2151,0.867735555215,3.2719754613326755
"Cc1cc(C)c2[nH]c(C(=O)NCCC[NH+]3CCNC(=O)C3)c(C)c2c1
",0.22776,0.6009684088189999,4.090947933469627
"C=CCn1c([S-])nc2cc(C(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)ccc2c1=O
",2.7505,0.320572838471,2.8638201207630978
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1c(C)noc1C
",2.39224,0.469751698056,2.63718201093247
"CC(C)[C@@H](C)NC(=O)N[C@H](C)C(=O)NCc1ccco1
",1.628,0.7470849982459999,2.8778631737212272
"Cc1sc(NC(=O)c2ccccc2F)c(C#N)c1-c1ccccc1
",4.9866,0.7019094362330001,2.033437555121239
"CC[C@@H](C)CS(=O)(=O)Cc1ccccc1C
",2.95592,0.785199827977,2.624751725158566
"C[P@](=O)(Oc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",3.6187,0.448152260174,2.877266549782892
"COc1ccc([C@H](C[NH3+])N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc1
",-0.2704,0.82959571995,5.174976703358965
"CN(Cc1cnc2cnccn12)C1CC[NH+](CCc2ccccn2)CC1
",0.8461,0.726532182333,3.771225893060064
"CNC(=O)CS(=O)(=O)c1nc(C)c(C)n1C1CCCCC1
",1.52484,0.922294010803,2.7010249969503874
"COc1cccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c1OC
",5.5209,0.611487831425,2.900632177026228
"CC1CC[NH+]([C@@H](C)CNC(=O)Cc2ccccc2Cl)CC1
",1.702,0.8594857700120001,3.795059338026887
"CC(C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2
",3.5948,0.787914610794,3.509109435876182
"Cc1cccn2c(=O)c(/C=N/NC(=O)c3ccncc3)c(N3CCCC3)nc12
",1.76202,0.557441837502,2.4957049805601006
"CC(=O)N[C@H](CC(=O)Nc1nc[nH]n1)c1ccc(C)cc1
",1.31912,0.78040723066,3.102704709604461
"COc1cccc(C(=O)N2CCN(c3nc4ncccc4o3)CC2)c1
",2.1938,0.731102665908,2.215478001192448
"CCCc1c([O-])[nH]c([C@H]2CN(CC)CCO2)nc1=O
",0.1892,0.862182396084,3.6729369201042528
"Clc1cccnc1-n1ccc(NCc2[nH]cc[nH+]2)n1
",1.675,0.7669600141859999,3.7288700973706717
"C[C@H](c1ccncc1)N(C)Cc1csc(CC(=O)N(C)C)n1
",2.3618,0.8209566432459999,2.9787943978412983
"COc1ccc(C[NH+]2CCC(NCc3ccc(F)c(F)c3)CC2)cc1F
",2.4496,0.822104283395,3.243344874079045
"COc1cccc(Cc2nnc(NC(=O)NCc3cccs3)s2)c1
",3.5207,0.688852524484,2.2068018149790287
"Cc1cc(F)cc2c(NCCCOCC(F)(F)F)c(C#N)cnc12
",3.9349,0.617172853707,2.6628663704235844
"O=C([C@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1)N1CCOCC1
",3.3526,0.585280041982,2.693516547
"COc1ccccc1N1C[C@@](O)(c2ccc(F)cc2)[N+]2=C1CCCC2
",3.0945,0.860846454857,3.0703158455575394
"Nc1nonc1-c1noc(-c2cc(F)c(F)cc2Cl)n1
",2.3004,0.725008099836,2.6424287074793504
"O=C(CN1CCCOC1=O)Nc1ccc(Cl)cc1F
",2.2599,0.929083638439,2.105293936267623
"C[C@@H]1CCCN(S(=O)(=O)Nc2ccn(Cc3ccccc3)n2)C1
",2.32,0.913589993583,2.6807316550820044
"COc1ccc(N2CCN(C(=O)CCc3ccccc3O)CC2)cc1F
",2.8213,0.8870618279700001,1.9998367659709368
"Nc1nccc(N2CCC[C@@](Cc3ccc(F)cc3F)(C(=O)[O-])C2)n1
",0.9162,0.896752758813,3.383795186216881
"O=Cc1ccc2c3c(cccc13)-c1ccccc1-2
",4.2997,0.427080634995,1.994100476790173
"C[C@@H](NC(=O)C1CCC1)c1cccc(F)c1
",2.803,0.829776770781,2.1156592385753843
"Cc1nc(CNC(=O)Cc2c(C)nc3ccccc3c2C)sc1C
",3.78388,0.763208569878,2.296951288490593
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCSc1nccs1
",0.1073,0.773653200446,4.875767932526832
"CCOc1ccc(-n2ccn(CC(=O)NC3CCC(C)CC3)c(=O)c2=O)cc1
",2.0928,0.775415075248,2.3527773596577948
"COC(=O)[C@]1(N)CCC[C@H]1CCSc1ccc(C)c(C)c1
",3.45624,0.6541503413449999,3.4388855168875105
"Cc1ccnc(NC(=O)COc2c(C)cc(C)cc2Br)c1
",3.78686,0.886409482474,2.0866598008035218
"CC[NH+]1CCC[C@@H]1CNc1nc2cc(Br)ccc2s1
",2.5379,0.8934903614899999,4.443193338171324
"CC(C)(CNC(=O)NCCCc1nnc2ccccn12)c1ccncc1
",2.3339,0.640122176774,2.5419365663867386
"CCN1CCN(C(=O)CN2CCN(c3ccc(C)cc3)C2=O)CC1
",1.40112,0.847158746742,2.1128309940352668
"COc1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2cccc[nH+]2)cc1OC
",0.6839,0.651379905271,4.5349927310966685
"COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@H]2CCO[C@@H]2C)c1
",2.7923,0.8508070311210001,3.3025440213214257
"CCO[C@H]1C[C@H](NC(=O)NCc2ncn(C)n2)C12CCC2
",0.962,0.859410215478,4.270413148342769
"O=S(=O)([N-]c1ccc2c(c1)CCC2)c1cc(Cl)ccc1Cl
",4.8762,0.764441092858,3.1293017690631983
"NC(=O)C1CCC(CNC(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1
",2.9362,0.7167756983210001,2.2695139738260353
"Nc1ncc(-n2ccnc2)s1
",0.911,0.6949823233,3.185879663220306
"Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c(=O)n2C
",1.7446,0.710535193462,2.425952775431893
"CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.2762,0.7179848832089999,3.799207604259705
"NC(=O)N1CCC(C(=O)NCCCn2cc[nH+]c2)CC1
",-0.4008,0.7446632522490001,3.2884550666464984
"O=C(CSc1nnc(C2CC2)s1)N[C@@H](c1ccccc1)C1CC1
",3.7751,0.753072645828,2.7801512355015845
"C[C@@H](Sc1nnc(-c2cccc(Cl)c2)n1N)C(N)=O
",1.2782,0.661414024723,2.6735138487634025
"Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCN1CCOCC1
",1.42122,0.822562728207,2.4423177949518564
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc2cnccc12
",3.3747,0.7120088655940001,2.6623834033337523
"O=C(F)c1ccc(Br)cc1
",2.5588,0.639299544637,2.0558796230857688
"CCOc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O
",4.0302,0.828686733958,2.339749295085386
"Cc1cccc2nc(CC[C@@H]3CCC[NH2+]C3)oc12
",2.04222,0.903119023928,3.98306363479226
"CC[NH+](CC)CC(=O)Nc1c(C)ccc2nsnc12
",0.86292,0.866642442335,3.652423979808988
"C[C@H]1[C@H](C)[NH+]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]
",-1.1723,0.406982429109,4.850512723679274
"COC(=O)c1c[nH]c(-c2ccc(OC)c3ccccc23)n1
",3.0251,0.7417225605779999,2.413460543509093
"Cc1ccnc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)CCC3)c1
",3.92234,0.433682303583,2.667224668226904
"C[NH+](CCc1cccs1)CC(C)(C)C=O
",1.0304,0.728882699431,4.3925483848452265
"C[C@@H](Cc1cccc(F)c1)NC(=O)c1cnc([C@H]2CCCO2)s1
",3.4947,0.890074807175,3.1858020697185405
"CCOC(=O)C[C@@H](C)CNC(=O)N1CCC[C@@H]1c1ccccc1
",3.1224,0.80916515181,2.8393429303963256
"C/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N[C@H](C)c1ccc(OC)c(F)c1
",-0.9344,0.434723898785,4.889057085897622
"O=C(Cc1nc2ncc(Br)cc2nc1[O-])c1ccc(F)cc1
",2.4254,0.669799440758,2.8951461859708765
"Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c1
",3.18032,0.490689326308,2.9588417363922184
"Cc1cc([C@@H]2CCC[NH+](C[C@H](O)COC[C@@H]3CCCO3)C2)n[nH]1
",0.03692,0.680622887928,4.960959549356428
"Fc1cccc(Cl)c1C[C@@H]1COCC[C@@H]1[NH2+]C1CC1
",2.1525,0.903871493036,4.223519398777381
"CCOc1cccc([C@H](O)C(C)(C)N2CCOCC2)c1
",2.2295,0.899527467739,2.8991334267503572
"Cc1[nH+]ccn1CCCCNc1nc(-c2ccncc2)nc2c1CCC2
",2.84362,0.661278996232,3.293125393559565
"Cc1ccc2nc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[nH]c2c1
",3.90432,0.807798370063,3.1836950272385867
"O=C1NC(=O)[C@@](Cc2ccccc2)(C2CCN(C(=O)[C@H](c3cccnc3)N3CCOCC3)CC2)N1
",1.5144,0.617541632384,3.4843072933061463
"O=C(NCc1ccccc1OC(F)F)c1ccc(Cl)cc1N1CCCC1=O
",3.9982,0.7769063164059999,2.212143978032353
"COc1ccc(Cl)c(NC(=O)c2cc3cnn(C(C)C)c3nc2C)c1
",4.23492,0.726705906778,2.232071971962597
"COc1ccc(C(=O)NCc2ccc(SC)cc2)c(O)c1
",3.0527,0.82397319305,1.830699161501272
"COC(=O)c1cncc(N(CCC(=O)[O-])C(C)C)n1
",-0.382,0.6711389563719999,3.0943331064204447
"C[C@@H](Cn1cccn1)NC(=O)c1ccc(NC(=O)c2ccco2)cc1
",2.5469,0.721341298037,2.535548537865232
"Cn1cc2c3c(cccc31)CN(C(=O)Nc1cccc(Cl)c1F)CC2
",4.561,0.650707454105,2.42512079197296
"COc1ccc(OCC(=O)Nc2cccc(N3CCCn4c(nc5ccccc54)C3)c2)cc1
",4.4727,0.456429867988,2.2266963982926478
"CCc1ncc2c(n1)CN(C(=O)COC[C@@H]1CCCCO1)C2
",1.4669,0.8321538957369999,3.115789889644577
"CC(C)Cc1ncc2c(n1)CN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2
",2.3921,0.919026941654,3.2136227890732485
"C[C@@H]([NH2+]CCOCc1ccccc1)c1nc2ccccc2n1C
",2.4145,0.6812178829000001,3.2556821091055923
"Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)c4cc(=O)c5ccccc5o4)ncnc32)c(C)c1
",4.2851599999999985,0.374544087313,2.731481705142194
"O=c1c(Cl)c(NC[C@H]2CCC[C@@H](O)C2)cnn1-c1ccccc1
",2.8489,0.8959851001189999,3.022096475312948
"CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(C)c1)N2
",3.47602,0.605421428405,4.18967749121376
"C[C@@H]1CCC[NH+]1C1CCN(Cc2ccc(F)c(Cl)c2)CC1
",2.5107,0.899913849047,4.134437665428624
"FC(F)(F)Cn1cc[nH+]c1CN1CCC[C@@H]1CN1CCOCC1
",1.1611,0.821318854026,3.9754980886484375
"CCCOc1ccccc1NC(=O)COC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1
",0.8175,0.765382457433,3.7002336925050994
"O=C(CCCCc1ccc(Br)cc1)NC1CCN(C(=O)c2ccoc2)CC1
",4.1759,0.640932845361,2.2030946008912764
"C=C[C@H](CC(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O)c1ccccc1
",4.0889,0.726549300594,3.5945870830157336
"Cn1c(=O)[nH]c2cc(C(=O)Nc3ccc(NC(=O)OC(C)(C)C)cc3)ccc21
",3.4659,0.630967759647,2.141926225981344
"Cc1ccc(O[C@H](C)C(=O)Nc2ccon2)cc1C
",2.6974400000000003,0.913491456085,2.5621044092189127
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NC2(c3ccccc3)CCC2)C1
",1.4306,0.781939266831,3.9918557644660897
"CCCn1cc(NC(=O)[C@H](NC(C)=O)C(C)C)cn1
",1.3923,0.8252887726549999,2.5826669465705727
"COC(=O)C(C)(C)[C@H]1CCC[NH+](Cc2cccc(C(C)C)n2)C1
",2.1991,0.8487692836040001,4.478881290497762
"O=C(Nc1cccc(Cl)c1Cl)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",5.2373,0.518288815296,2.4365310855046456
"C[NH+](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)Cc1ccccc1N1CCOCC1
",1.5401,0.74177108868,3.3359083129832943
"O=C1CN(c2cccnc2)C(=O)N1
",0.1378,0.636542558313,2.3633353841044595
"CN1CC(=O)N(CCCC(=O)N2CCC[C@H]2c2ccccc2)C1=O
",2.0243,0.78043542349,2.6872008070360742
"CCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)o1
",5.17442,0.517333657306,3.0268074260885878
"CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(F)c(Cl)c1
",1.1039,0.8260627580600001,2.227684895648295
"CCC(=O)Nc1cccc2c1C(=O)N(C)C2=O
",1.2609,0.789584448491,2.043735812609785
"CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1
",4.4169,0.7155799404440001,2.145818269530329
"COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc1
",4.43162,0.417896926667,2.538354298227201
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1CC(F)(F)F
",-1.4081,0.645014573847,5.807013650607778
"COc1ccc(C)cc1[C@@H](C)NC(=O)NCc1ccc(C(N)=O)o1
",2.25592,0.756085621917,2.6419813294548327
"O=S1(=O)CCCN1CCCCCCS
",1.5121,0.566890589753,2.8789172720826706
"CCC[C@@H]1C[C@@H]1NC(=O)c1ccccc1SCc1nc(C)no1
",3.58872,0.765852958512,3.2022160557325288
"CCOc1ccc(C(=O)NNC(=O)NC2CCCCCCC2)cc1
",3.1422,0.7306189778479999,1.9064876534883464
"CCOC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2nc(C)ccc2c1=O
",3.94872,0.611640358259,2.2881236285787474
"Cc1[nH]c2c(F)cccc2c1CC(=O)NCC[NH+]1Cc2ccccc2O[C@H](C)C1
",2.14012,0.621206265863,4.0830344808828345
"CC(=O)CCCOC(=O)c1c(C)nn(-c2ccc(F)cc2F)c1C
",3.29334,0.589468491901,2.278427360203036
"COCCN1CCC[C@@H]([C@H](C)[NH3+])C1
",-0.0248,0.691119237638,3.6683499488514353
"CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)CC1
",3.7332,0.718467296566,2.562281306106712
"O=C(CN1CCS(=O)(=O)CC1)NC1CCOCC1
",-0.988,0.752311635268,2.4269728920552645
"COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)C1(c3ccccc3)CC1)CC2
",1.93702,0.5211239271589999,2.958945228275182
"C[C@H]1CN(C(=O)[C@@H](C)NC(=O)c2cccs2)C[C@@H](C)O1
",1.5022,0.928273760928,3.1628413777895954
"CC[C@H]1CC[C@@H]([NH+](C)CC(=O)Nc2c(Cl)cccc2Cl)C1
",3.0253,0.845550916425,4.2023372954273865
"C[C@H]1C[C@H]1N1C[C@H](NC(=O)C2(C#N)CCCCC2)CC1=O
",1.58598,0.86473665366,3.757054536806696
"C[C@@H](c1ccccc1)N(C)C(=O)CN1C(=O)CN(c2ccccc2)C1=O
",2.6748,0.7752021285940001,2.6080385667054635
"CCc1nc(CNC(=O)[C@@H](C)CCc2ccccc2F)cs1
",3.7297,0.8203092590459999,2.716067619173113
"Cc1ccccc1NC(=O)C[S@@](=O)[C@H](C)c1ccc(F)c(F)c1
",3.72162,0.878093459201,3.03079337840985
"Nc1nc(SCC(=O)Nc2cccc(CSc3ccccn3)c2)n[nH]1
",2.805,0.543565757033,2.3618489179469275
"CC(C)(C)NC(=O)Cn1ccnc1C#N
",0.66948,0.786458655431,2.7239046572654555
"CC(C)NC(=O)[C@]12CC[C@](C)(/C(=N/O)C1=O)C2(C)C
",1.7366,0.457163911566,4.490785667740348
"O[C@H](C#CC[NH+]1CCCC1)c1ccccc1
",0.4021,0.7022577786900001,4.408130106005826
"Nc1ccc2nc(N[C@@H]3C[C@H]4CC[C@@H]3C4)oc2c1
",3.0105,0.787297498558,4.198546788443924
"CC[C@@](C)([C@H](N)c1ccc(OC)c(OC)c1)[NH+](C)C
",1.0168,0.820067573681,3.866528219290205
"C[C@@H](C(=O)NC1CCCCC1)[NH+]1CCc2ccccc2C1
",1.465,0.875629011247,3.900912142099495
"COCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(-c4ccccc4)cn23)n(C)c1=O
",3.41382,0.391937543722,2.6096246682269038
"Cc1ccc(NC(=O)Cc2nnc(-c3ccsc3)o2)cc1C
",3.59614,0.7788862881149999,2.2210464341098337
"COc1ccc(Cl)cc1NC(=O)C(=O)NCC[NH+]1CCC(c2ccsc2)CC1
",1.9273,0.626371496798,3.4188954292780482
"Cn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2ccccc2c1=O
",3.5099,0.365789314672,2.0797757486838933
"C[C@H](Oc1ccccc1C(N)=O)C(=O)N1CCC(Cc2ccccc2)CC1
",3.0341,0.8445083780249999,2.432693768022116
"c1ccc(Cn2cc[nH+]c2CN2CCSc3ccccc32)cc1
",3.4628,0.717994015609,3.1190802412012584
"CC1=C(C#N)C(=O)N(C2CCCCC2)C(=O)/C1=C\Nc1ccc(Cl)cc1Cl
",4.83078,0.55329700678,2.5732182695303294
"Cc1c(CN[C@H]2C[C@H](C)[NH+](C)C2)cnn1C
",-0.50638,0.752607247669,4.774392029774462
"C[C@@H]1CCC[NH+](Cc2ccc(CNC(=O)[C@@H]3CSCN3C(=O)C3CCCC3)cc2)C1
",2.2093,0.729675324679,4.238899272720145
"CCCS(=O)(=O)N1CCC[C@H](C(=O)OC)C1
",0.6112,0.697587654059,2.5919138002927347
"Cc1ccc([C@H](C)[NH2+][C@@H](C)CCN2CCOCC2)cc1
",1.73022,0.8644233883490001,3.6223079780397147
"COC[C@H]1CN(Cc2cnc3cnccn23)CCO1
",0.5765,0.821734510132,3.2024437726856334
"CCC[C@H](NC(=O)c1ccnc(C2CCCC2)n1)C(=O)OC
",2.2057,0.817193953047,2.800580522398919
"CCN(c1ccc(C(=O)NCc2ccc([S@](C)=O)cc2)cc1)C(C)C
",3.5887,0.8023707121960001,2.670970360607708
"O=C(Cn1c(=O)cnc2ccccc21)N1CCC[C@H](O)C1
",0.3798,0.8852306084839999,2.6055020759669123
"C[C@@H]1C[C@H]([NH2+]CC2C(C)(C)C2(C)C)CS1
",2.126,0.785640022925,5.187769649007472
"CCOC(=O)c1csc(NC(=O)c2cccc(OC)c2F)n1
",2.7198,0.851642366516,2.096598514816012
"COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c1
",3.5081,0.5741689069470001,2.1874607701387205
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2ncccn2)CC1
",-0.01368,0.7503455758600001,2.666644324515378
"C[C@@H](Br)CNCCC[NH3+]
",-0.0086,0.484503053832,4.659517616606452
"Cc1cccc(OCCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2)c1
",4.33172,0.418424012161,2.2233864125405844
"O=C(/C=C/c1cccs1)NCC12CC3CC(CC(C3)C1)C2
",4.0939,0.802552830246,3.721686703358965
"O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccccc1Cl
",2.9311,0.741959658217,2.1071673819563617
"Cn1cc([C@H](CO)NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)cn1
",2.0891,0.567300987905,3.14039562577732
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NCc2ccccn2)n1
",1.71842,0.797716815317,2.673921944261512
"Cc1cc(S[C@H](C(N)=O)c2ccc(F)cc2)nc(C)n1
",2.55124,0.692686768603,2.78816571945765
"CC[C@@H](C)n1ccc(C[C@@H](N)C(C)(C)[NH+]2CCCCC2)n1
",1.5713,0.8438557812649999,4.679952095136848
"CCc1nn(C)cc1CNc1ccc(NC(C)=O)c(OC)c1
",2.5616,0.858469085716,2.312548577867716
"O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Cl
",4.2039,0.515867405115,2.101847060352465
"CCC1(C(=O)N2CC[C@H](C)[C@H]([NH3+])C2)CCCC1
",1.4357,0.786420719931,4.030751657933574
"CCc1nn(C)cc1C(=O)N(Cc1ccc(O)cc1)CC1CC1
",2.7405,0.88725171581,2.434154436435371
"CC[NH2+]C[C@@H]1CCO[C@@H]1C1CCCCCC1
",1.9452,0.7326246719580001,4.246406710197489
"CCc1ccc(-c2nc(CC(=O)Nc3nc(C)c(C)s3)cs2)cc1
",4.62704,0.6922553978389999,2.17783054154658
"COC(=O)CCN(Cc1ccccc1C#N)C(C)C
",2.33178,0.7375119527259999,2.18879835180854
"N#Cc1c(C(F)(F)F)ccc(F)c1F
",2.85528,0.595365493555,2.4840921241536758
"C[C@@H]1CN(C[C@H](O)CN2CCOCC2)CCO1
",-0.5998,0.74521399184,3.0131245828809683
"CCCC[C@@H](C(C)=O)C(=O)OC
",1.5548,0.470844540159,2.577227758878065
"Cc1ccc(N2CC[C@H]([NH2+]C/C=C/c3ccc(C#N)cc3)C2=O)cc1
",2.2488,0.914847416231,3.5281004609421562
"CCCC[NH+](CC(N)=O)Cc1c(C)nc2sc(C)cn12
",0.68294,0.8028440655419999,4.416100824352754
"CC(=O)Nc1ccc(/C=C/C([O-])=N/S(C)(=O)=O)cc1
",0.3766,0.650642940402,2.742961160719087
"Cc1cc(NC(=O)c2ccc(N3CCCCCC3)nc2)ccn1
",3.41772,0.924289080206,2.027368934856728
"Cc1nn(C)c(C)c1CCN(C)S(=O)(=O)c1ccc(C(C)C)cc1
",3.02354,0.796621435244,2.2308998712977104
"Cc1noc(C)c1Cc1nn2c(-c3ccsc3)nnc2s1
",3.10994,0.573065822331,2.8749735069391065
"CCC[NH+](CCc1cnn(C)c1)CC1CCCCC1
",1.8378,0.802794634247,4.076627259199121
"C#CCN(CC(=O)[O-])c1ncccc1C(=O)OCC
",-0.5522,0.524921318996,3.068423203879547
"CCCN(CC#N)C(=O)c1cc2c(cc1O)OCO2
",1.49668,0.8392472373250001,2.497714836122485
"CN[C@@H](c1cc(F)ccc1F)C(C)(C)[NH+]1CCCCCC1
",2.4628,0.872088367693,4.120128388964259
"CNC(=O)[C@H]1CCC[NH+]1Cc1cnc(C2CCCC2)s1
",1.094,0.884759598711,4.618908354976753
"CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc21
",4.6901,0.7006057522849999,2.1585738168520123
"[NH3+][C@@H](Cc1ccc(F)cc1)c1cncc(Br)c1
",2.5089,0.927421006483,3.170733114298377
"CC[NH+](CC)CCNC(=O)c1c[nH]c2c(C)cccc2c1=O
",0.49102,0.741724870205,3.316076951133793
"CN1C[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1=O
",2.0637,0.930558869822,2.9971981502374696
"CC(C)NC(=O)c1cccc(NC(=O)CBr)c1
",2.1582,0.8399047352240001,1.799992334348916
"COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1C
",3.27864,0.5615644719699999,3.773027259589768
"COC(=O)C(C)(C)[C@H]1CCC[NH+]([C@@H](C)C(=O)N[C@H](C)c2ccccc2C)C1
",2.05482,0.751857747642,4.475128686492952
"CC(=O)Nc1ccc(O)c(NC(C)=O)c1
",1.3090000000000002,0.511832839955,1.7324750418808392
"COc1cc(C)c(NC(=O)c2ccc(Br)cc2O)cc1OC
",3.73262,0.8406185630069999,1.8750072033406049
"C[C@H]1CCc2nc(NC(=O)CC3CC[NH+](Cc4ccccn4)CC3)sc2C1
",2.4866,0.830553605808,3.9576601914720815
"CCc1n[n-]c([S@](=O)Cc2ccccc2F)n1
",1.4431,0.834289795274,4.038503306606069
"Cc1ccnc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)n1
",4.37782,0.3300472809,2.1704506905631242
"CCCNC(=O)c1cccc(NC(=O)COc2c(Cl)cc(Cl)cc2Br)c1
",4.9132,0.5908463289060001,2.0001448740790444
"COC(=O)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1Cl)C1CC1
",3.822,0.7562247015989999,2.769770971063224
"O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc(-n2cccc2)cc1
",3.6521,0.558055266506,2.058507692607252
"C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",2.1304,0.682428486654,3.1450408514420385
"Cc1cc(CNC(=O)c2scnc2C2CC2)ccc1F
",3.39802,0.918806763889,2.4335298063804487
"O=C([O-])c1cc(Cl)cc(S(=O)(=O)N[C@@H]2CONC2=O)c1F
",-1.4491,0.732792808474,3.807381032010869
"CCn1cc(S(=O)(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)cn1
",2.3908,0.918090755322,3.1100076002395776
"C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Br)o1)c1ccccc1
",3.4759,0.60396990735,2.568782015490825
"CCONC(=O)Cc1c(C)nn(CC(C)C)c1C
",1.76614,0.791799266642,2.4848221567611457
"O=C(CCNC(=O)[C@@H]1SCCc2ccccc21)NCc1cccnc1
",2.2347,0.835674014991,2.8990984588346738
"CC(C)[C@](C)(O)CNC(=O)Cn1ccc2ccccc21
",2.1645,0.880537430643,2.8437718733038033
"CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1ccc(OC)c(O)c1
",1.1532,0.879597233997,3.9296220325017206
"CCOc1cccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)c1
",1.8859,0.841287591349,2.632948426819988
"[NH3+][C@H]1CN(c2ccc(F)cc2)C1=O
",-0.2172,0.61814067695,3.3180812824666472
"Cc1ccc(NC(=O)C[C@H](C)NC(=O)c2ccccc2)cc1
",3.14212,0.8781529181319999,2.020387718428696
"C[C@@H]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1O
",1.804,0.901375813781,3.0856404791062886
"Cc1cc(=O)oc2cc(OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)ccc12
",5.10452,0.369539910325,2.952833994859988
"COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)[C@]2(C)CC2(Cl)Cl)CC1
",3.2822,0.545604322936,3.198089468526049
"O=C(Nc1nnc(C(F)(F)F)s1)[C@@H]1C[C@H]1[N+](=O)[O-]
",1.1606,0.670598390571,3.5847496632960643
"Cc1noc(C)c1[C@H](C)CN[C@@H]1CCOc2ccc(Br)cc21
",4.27084,0.843292094208,3.397299685061624
"Cc1cc(CN[C@@H](C[NH+](C)C)C(C)C)ccc1Br
",2.01622,0.8252268586679999,3.709080035372813
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)Nc1cccnc1Cl
",5.078119999999998,0.624325985399,2.355595631781039
"CCSc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)s1
",4.30616,0.752082928166,2.2682522348664538
"CCOc1ccc(CN2CCN(C(=O)c3cnn(C)c3)CC2)cc1
",1.7768,0.845505936308,1.957164576565269
"CC(C)(CNC(=O)NC1(c2cccc(Cl)c2)CC1)NS(C)(=O)=O
",1.9561,0.72915366397,2.641649230729193
"CCOC(=O)C(=O)NNC(=O)Cc1c[nH]c2c(C)cccc12
",0.72932,0.449452158053,2.3686096119156343
"COC(=O)c1cccc(NS(=O)(=O)N2CCC[C@H](C)C2)c1
",1.8618,0.866700642279,2.4972087603170454
"COC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21
",4.1019,0.54956470535,2.187190948786398
"Clc1ccc(-c2nnn(Cc3cccnc3)n2)cc1
",2.4368,0.733953851312,2.02385718528276
"C[C@@H](Cc1ccc2ccccc2n1)S[C@@H](C)[C@@H](C)O
",3.6683,0.879217571604,3.47985595619052
"CCn1cc(NCc2cccs2)cn1
",2.5766,0.8327653814659999,2.244742124153676
"CC[C@@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1
",2.38566,0.644225880203,3.1088037691742274
"NC(=O)[C@H]1COCCN1C[C@@H](O)COc1cc(Cl)ccc1Cl
",0.9192,0.809799656165,3.148334123494688
"CC[C@H](C)C(=O)NC[C@H]1Cc2cccc(-c3cncnc3)c2O1
",2.6094,0.918994043001,3.2159803913968634
"C[C@@H](NC(=O)[C@@H](C)N1CC[NH+](C)CC1)c1ccc(-c2ccc(F)cc2)cc1
",1.8887,0.8486711465160001,3.5892298853769877
"O=C1CCc2cc(S(=O)(=O)N[C@H]3C[C@@H]4CCCc5cccc3c54)ccc2N1
",3.4145,0.836816736998,3.373347699142169
"C/[NH+]=C(/NCCc1ccc(C)nc1)N(C)Cc1sccc1C
",1.09044,0.649225072078,3.2087571040850187
"CC[C@@H](CNc1ncccn1)[NH+]1CCCC1
",0.3458,0.7705305906800001,4.500171677200589
"C[C@@H]1C[C@H](Nc2cccc3cccnc23)CS1
",3.5407,0.853716632556,3.3366027806831657
"CCCCCc1c2c(nc3[nH]cc(C#N)c13)CC(C)(C)CC2=O
",4.32238,0.819349813583,3.0572767922046022
"COCc1cc(CNC(=O)c2ncccc2OC(C)C)ccc1F
",3.0843,0.835976530629,2.2063354446329573
"COc1cc(C[NH3+])cc(Cl)c1OC1CCCC1
",2.4119,0.899465134921,2.797540620302096
"CC(C)CS(=O)(=O)NCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O
",0.759,0.4283001112830001,4.412967230567414
"CC[C@]1(C(C)C)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)C1=O
",2.5242,0.791826778248,3.743069418149138
"Cc1cc([C@@H](C)[NH2+]CCCC(=O)NC2CC2)c(C)s1
",2.04814,0.741703971987,3.7893833753906208
"Cn1c(=O)[nH]c(=O)c2c1nc(C[NH+]1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1
",1.6146,0.413342544781,3.299785806886814
"O=C1N=C(Nc2ccccc2F)S/C1=C\C=C\c1ccco1
",4.0573,0.836405987071,2.5835649437252184
"COc1ccc(OC)c(S(=O)(=O)NCC#CCOc2ccc(C)nc2)c1
",1.7679200000000002,0.74681941634,2.491059626449962
"CNC(=O)[C@H](C)CN(C)C(=O)Nc1ccc(F)cc1OC(F)F
",2.2729,0.8405999962749999,2.9071941679789437
"O=C(N/N=C/c1ccncc1)[C@@H]1C=C(c2ccc3ccccc3c2)N=N1
",3.5604,0.567510189974,3.296806486456945
"Cc1c(C2CC2)n[nH]c1NC(=O)c1nn(-c2ccccc2F)c2c1CCC2
",3.66132,0.720979317653,2.8234122755243347
"O=C(Nc1ccccc1O)c1ccc(-c2ccc(F)cc2)o1
",4.0436,0.690996969752,1.8233321483955491
"Cc1cc(NC(=O)c2cc(Cl)c[nH]2)n(Cc2ccccn2)n1
",2.86862,0.77107880462,2.4903255549889547
"Cc1ccc(CN(C)C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)s1
",4.34652,0.832342903582,2.1143556848898553
"COc1cc2c(cc1OC)CN(C(=O)CC1=c3ccccc3=[NH+]C1)CC2
",-0.4567,0.842667475434,3.19870025869443
"COC[C@@H]1O[C@@H](O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
",-0.605,0.715754222238,3.950627666398314
"c1ccc(CN2CCO[C@H]3CN(C4CCCC4)C[C@@H]32)cc1
",2.5142,0.847809324175,3.0416444786154377
"COc1ccc(-c2cc(C(=O)NCc3nc(C)cc(C)n3)[nH]n2)cc1
",2.42214,0.745706940456,2.2638735547031867
"CC1=CC(C)=NC(=O)[C@@H]1CNC(=O)Cc1csc(-c2cccs2)n1
",3.0939,0.880486053203,3.4206906260405976
"COc1ccc(CC(=O)NNc2cc(C#N)cc(Cl)n2)c(Cl)c1
",2.95448,0.632880430866,2.4856123691276792
"CN[C@]1(C(=O)[O-])CC[C@@H]([NH+](C)C[C@@H]2CCCCO2)C1
",-1.6692,0.665086436109,5.314289268831574
"COC(=O)c1cc(CN2CCNC(=O)[C@@H]2C(C)C)c[nH]1
",0.7577,0.811317020448,3.219279565611496
"CCc1nn(C)c(OC)c1CNC1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1
",1.7067,0.8281249680570001,4.62311598539845
"CC(=O)c1c[nH]c(C(=O)NCc2csc3ccccc23)c1
",3.362,0.7117322576880001,2.284483620432169
"CCOc1ccccc1NC(=O)[C@@H]1C=C(c2ccccn2)N=N1
",3.2943,0.904587642105,3.14571058212511
"CC[NH+](CC)[C@@H](C)C[NH2+][C@H]1CCc2[nH]c3ccccc3c2C1
",0.9018,0.719959194385,4.8591374021832126
"C[C@@H]1NC(=O)OC12CCCCC2
",1.8176,0.604447653068,3.9612413684049255
"O=C([O-])[C@H]1C[NH+](Cc2ccc(Cl)c(Cl)c2)CC12CCCCC2
",1.7085,0.916145327741,4.978757346551702
"C[C@H](NC(=O)NC[C@@H](C)Nc1ccccc1)c1ccc(-n2cccn2)cc1
",3.7331,0.5817273330439999,2.896977876656962
"C[C@@H](CCc1ccccc1)NC(=O)c1sccc1-n1cccc1
",4.2899,0.6912820288729999,2.62312573711937
"CS(=O)(=O)c1ccc(N2CCCC2)cc1N
",1.2725,0.799918100086,2.0790638599637177
"C[C@@H]1O[C@H](C)[C@H]([C@H]([NH3+])[C@@H](C)c2ccccn2)[C@@H]1C
",1.8551,0.894383458387,4.562623387204749
"CC(C)CCNS(=O)(=O)Cc1cccc(N)c1
",1.7343,0.767215094929,2.1383170835127974
"O=C(Cc1ccc(-c2ccccc2)cc1)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O
",4.0189,0.7825356810040001,2.9760789665176794
"CCOc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)cc1C
",3.03642,0.919563173163,2.6958455348058674
"Cc1cc(CNC(=O)CCc2nc3ccccc3[nH]2)ccc1F
",3.25942,0.7472039185430001,1.9967425701766304
"O=C(OC[C@@H]1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",1.8388,0.464226446542,2.709866585250733
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)NCC(C)(C)c1ccncc1
",3.4992,0.823945795404,3.392077120592294
"CC(C)c1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1
",4.17,0.6827061864569999,2.206606107157439
"Cc1ccc(-n2c(SCC(=O)NCc3nc4ccccc4n3C)nc3c(=O)[nH]cnc32)cc1
",2.7124200000000003,0.376162914783,2.664876996815124
"Cc1nccn1-c1cc(N2CCC(C(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)ncn1
",2.24152,0.657510407805,2.5399141223211963
"CCNS(=O)(=O)[C@H]1CCN(C(=O)/C=C/c2cccc(OC)c2)C1
",1.2486,0.801579296384,2.9236488535085776
"CSc1ccc(O[C@@H](C)C(=O)Nc2c(C)cnn2-c2ccccc2)cc1
",4.30862,0.6325136338690001,2.6620575084079667
"CCC[C@@H](C)C(=O)Nc1ccc(N2CCC(C[NH+](C)C)CC2)cc1
",2.4222,0.804497878439,3.3107854730724084
"CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CC[NH2+][C@@H]2C)ccc1C
",-0.18658,0.743070958832,3.858937827371944
"O=C(NCCCn1cc[nH+]c1)N1CC[C@@](O)(C(F)(F)F)C1
",0.401,0.8076933559280001,4.290887274905905
"Cc1ccccc1C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1F
",3.67862,0.814521097156,3.081286772323189
"Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1
",4.83822,0.257913870669,2.2286458364695285
"COc1ccc(NC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1OC
",3.0573200000000003,0.70568694678,2.8991341907591655
"O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCc1ccccc1
",4.1623,0.782335983921,2.0646092441276807
"O=c1c(OCC[NH+]2CCCCC2)c(-c2ccccc2)oc2ccccc12
",2.9076,0.762982171969,3.1901585603927307
"C[C@@H](CCC1CCCC1)NC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
",3.8092,0.7467839081730001,2.8633194617751063
"Cc1noc([C@H](OC(=O)c2cccn2C)c2ccccc2)n1
",2.66292,0.689724287642,2.9214000544797414
"Cc1cc(C[NH+]2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O
",3.5093400000000003,0.528458744539,4.218987449102631
"Cc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
",2.74142,0.8142653768960001,2.047716695003807
"O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)C1=COCCO1
",1.9512,0.877629210324,2.4081816727682988
"CC[C@H](c1ccncc1)[NH+](C)CCn1cnc2ccccc2c1=O
",1.4575,0.7545527061589999,3.867455544638647
"Cc1nnc([C@@H]2Cc3ccccc3CN2Cc2ccccc2N2CCOCC2)o1
",3.51422,0.663972331617,2.9765730013851286
"CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cccc(OC)c3F)c2)n1
",3.3993,0.709496372386,2.3695018727691965
"CCC[C@@H](C)[NH+](C)CC(=O)C(C)C
",0.9148,0.663963405353,4.688719529271015
"CCN(C)c1cccc(NC(=O)Cn2nnc3ccccc32)c1
",2.5261,0.785214717015,2.0841957170297767
"Cc1csc(C[C@@H](CO)c2ccccc2Cl)n1
",3.42352,0.901893837018,2.827642729682992
"Cc1cc(N2CCC[C@H](c3[nH+]ccn3CC(N)=O)C2)[nH+]c2ccccc12
",1.4472200000000002,0.779716578069,4.602810098844556
"CCOc1cc(CN2CCc3nnc([C@H](C)NC(=O)C(C)C)n3CC2)ccc1O
",2.2739,0.740920814651,2.9230141462867394
"N#Cc1ccccc1NC(=O)Nc1cccc(Br)c1
",3.96478,0.850045869292,1.7935925332681055
"CC(C)CC1(CNC(=O)Nc2ncnn2C)CC1
",1.7629,0.843472902043,3.0281896803090254
"COc1cccc(-c2cc(C(=O)Nc3nc4c(s3)C(=O)CCC4)[nH]n2)c1
",3.3131,0.723244313766,2.4632036433098157
"COc1ccc(CNS(=O)(=O)c2cc(Br)cnc2N)cc1
",1.9134,0.8413739519169999,2.0626009148618785
"C[C@H]1CCN(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C[C@H]1O
",0.6817,0.678032277085,4.329529643450604
"C[NH2+][C@@H](c1ccncc1)[C@H]1CCc2cccnc21
",1.4409,0.890799597153,4.024796379551505
"CCSC[C@@H](C)N(C)C(=O)N[C@H](c1ccccn1)C(C)C
",3.5617,0.8171680710670001,3.5233823617849005
"CC[C@@H](C)N(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
",1.8688,0.614048233436,2.7153107939156325
"C=CCn1c(SCC(=O)NC)nc2scc(-c3ccccc3)c2c1=O
",3.1491,0.405061031403,2.3384672708461984
"CNS(=O)(=O)c1cccc(CNC(=O)c2cc(C(C)(C)C)n[nH]2)c1
",1.5453,0.767802651854,2.4285494903805507
"CCc1ccc(NC(=O)NCC(=O)Nc2ccc(OC)cc2)cc1
",3.0178,0.754640569121,1.6337194555737289
"CS(=O)(=O)[C@@H]1CCC[C@H](C(=O)C(F)(F)F)C1
",1.7212,0.763327916581,3.5019932895755566
"CS(=O)(=O)c1ccccc1NC(=O)NCc1ccccc1OC1CCCC1
",3.7332,0.766979362237,2.112919368431429
"O=C(NC[C@H]1CCCO1)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1
",2.4554,0.649748130662,2.724422942645788
"Cc1ccc(N2CCC[C@@H](NC(=O)CCNC(=O)C(C)(C)C)C2)cc1
",2.63242,0.8594816295309999,2.5360807285006843
"Cc1ccccc1C(C)(C)CNC(=O)CCCN1CCOC1=O
",2.62122,0.837952636133,2.3940049172046045
"O=C(NCCCO)[C@H]1C[C@H]2CCCC[C@H]2[NH2+]1
",-0.6205,0.584062983705,4.515100771033202
"COc1ccccc1[C@@H](C)[NH2+]CC(=O)Nc1cc(Cl)ccc1C
",2.9201200000000003,0.8462568836900001,3.131760872739348
"CCNC(=O)[C@H]1C[NH2+]CCN1c1cccc(F)c1C(N)=O
",-1.1873,0.6875726926800001,3.8562039857812365
"O=C1COc2ccc(-c3csc(-c4cccs4)n3)cc2N1
",3.8695,0.755881284088,2.392883818943336
"CC[C@@H]1CC(=O)N(Cc2ccc(OC)c(Br)c2)C1
",3.2162,0.841120680354,2.598461573834351
"CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(OC)c(OC)cc21
",3.8,0.642988383225,2.240756100690273
"Clc1nn(CN2CC[C@H](Oc3cccnc3)C2)c2ccccc12
",3.1955,0.72648911214,2.9422412601827865
"CC(C)C1CCC([NH+]2CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2)CC1
",-0.134,0.739846937874,4.281289484376832
"COc1ccc([C@@H]2O[C@]23Cc2ccccc2C3=O)cc1OC
",2.9529,0.8094330719230001,3.490552561014659
"NC(=O)c1ccc(NC(=O)NCCC(=O)N2CCCC2)cc1Cl
",1.5729,0.765382581385,1.975619580666141
"CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/[C@H]2C=CC=N2)SC1=S
",0.6584,0.560752233677,4.568403966262019
"CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CC
",2.355,0.908939714835,2.744246560973432
"C[NH+](C)C[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccccc1
",2.1656,0.628921228237,3.21920532827548
"C[NH+](C)CC(C)(C)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1
",-0.799,0.6820288829440001,3.3201758968101256
"C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",1.7059,0.638057622293,3.788927938994685
"CN(C(=O)[C@@H]1C[C@@]12CCc1ccccc12)[C@H]1CCC[C@@H]1S(C)(=O)=O
",2.3146,0.844311187826,4.4844390037603965
"NC(=O)[C@@]1([NH3+])CCC[C@@H](OC2CCC2)C1
",-0.0359,0.710091152036,4.228442473368853
"O=C(Nc1cn[nH]c1)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.0961,0.781931119079,3.4393787572400405
"O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1
",1.4538,0.601451099182,3.1940344834599417
"CCOC(=O)[C@@]1(NC)CC[C@H](OCC(C)C)C1
",1.7328,0.727314143681,3.508543837539353
"C1=C[C@@H]2C[C@H]1C[C@@H]2c1nc2ccccc2[nH]1
",3.2425,0.707585391115,4.117739816029658
"COCCNc1cnc(C2CC[NH+](C(C)C)CC2)cn1
",0.7056,0.7661206890919999,3.8272502083469018
"COc1ccc(Cl)cc1C(=O)NC[C@@H](O)c1c(F)cccc1F
",3.0902,0.8674549055290001,2.4837109757613245
"C[C@H](Nc1cn[nH]c(=O)n1)c1ccccc1
",1.338,0.820702268286,2.6861418472710348
"CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c(C)cccc2C)cc1
",3.2639400000000003,0.7954937333580001,1.979738048510248
"N#Cc1cccc(NNC(=O)N[C@H](c2nccs2)C2CC2)c1
",2.79218,0.7358646666519999,3.1086769775566663
"CCOCC[NH+]1CCN([C@@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
",3.3254,0.7576923368440001,3.9867195877719848
"Cc1cccc(C(=O)NCC(=O)NNC(=S)Nc2cc(C)ccc2F)c1
",2.19014,0.488693087712,2.0426910279251995
"CCOC(=O)c1ccc(CN2CCO[C@H](C#N)C2)o1
",1.18068,0.769458920842,3.122487911879774
"CSc1nc2ccc3nc(NC(=O)CN4C(=O)c5ccccc5C4=O)sc3c2s1
",3.8626,0.37042351158,2.5501540781477328
"Cc1cccc(SCc2cnc(Cl)s2)c1
",4.39722,0.72232849303,2.390901276227888
"CC[NH+]1CCN(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)CC1
",1.6781,0.8172122340539999,4.077509035174558
"Cc1nnsc1C(=O)N1CCC(CNS(=O)(=O)c2c(F)cccc2F)CC1
",1.95542,0.808945071718,2.550124731068792
"O=C(/C=C/[C@H]1CC=CCC1)Oc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1
",3.8928,0.197370819576,3.749184578601184
"CN(CCOCC1CC1)c1ncccc1C[NH3+]
",0.6863,0.721065596339,3.0719338895328647
"COC[C@@H](N[C@H](C)c1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1
",4.1888,0.662060660854,3.1274464450630264
"COC(=O)[C@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C
",1.64104,0.7803084498549999,3.198795115217804
"C[C@H]1C[C@@H]1NC(=O)CCCOc1ccccc1Br
",3.1327,0.808751128033,2.675453470988371
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)[C@H](C)Oc1ccccc1
",2.692,0.666397901203,2.9023390509072264
"Cc1cc(N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)ccc1C(=O)N(C)C
",2.7859,0.901854406259,2.7984148789112275
"CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2ccc(Cl)cc2n1
",3.8891,0.692350325209,2.163851236176642
"CC(C)(C)OC(=O)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
",-0.4552,0.774291884833,3.34663939905926
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCn2c(nnc2-c2ccccc2)C1
",3.39942,0.706659079316,3.018969997097379
"O=C(/C=C/c1ccc(O)cc1)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-0.1809,0.756694863733,3.4794793081926407
"CC1(CNC(=O)N2CC[C@@]3(CCOC3)C2)Cc2ccccc2C1
",2.6135,0.908837475831,3.7898028608515872
"Cc1nc([C@@H]2CCC[NH2+]2)n(-c2cccc3ccccc23)n1
",2.12722,0.783824363769,3.730401281922248
"C/C=C1/C[NH+]2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@H]24
",0.964,0.685396112016,6.649504345814619
"CC(C)[NH+](C)[C@@H]1CC[C@](NC2CC2)(C(N)=O)C1
",-0.5619,0.627745043291,4.920608108294657
"N#CCc1nc(-c2ccncc2)cs1
",2.27118,0.749981101173,2.3931728933844454
"CC(=O)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1cccc(OC(C)C)c1
",0.2392,0.762224511409,4.311771801988149
"Cc1csc([C@H]2CN(Cc3ccccc3OCC3CC3)CCO2)n1
",3.81382,0.7734279448129999,2.8690673034808065
"Cc1noc(C)c1C(=O)OCC(=O)NCC(C)C
",1.22044,0.808486476498,2.1024260029149904
"CN(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)NCCO
",-0.2345,0.689039798024,3.257034472990858
"Cc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
",3.3384400000000003,0.5030300997380001,1.9309133993474603
"CCc1ccc([C@@H](COC)NC(=O)C(=O)Nc2cccc(F)c2C)o1
",2.73192,0.782846554,2.9498399258250974
"C[C@H]1CN(Cc2ccnn2C)C[C@H](c2ccsc2)O1
",2.4436,0.862757760161,3.4776959955139795
"Cc1ccc(Cl)c(O[C@@H](C)C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1
",3.19022,0.881179903965,3.0457413568505505
"COc1ccc(S(=O)(=O)[N-]c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)cc1Br
",3.949,0.5403261328769999,3.565404356769521
"CSc1nc2nc(C)cc(C)n2n1
",1.46304,0.650999048362,2.463366673085748
"C[C@@H](CC(=O)N[C@@H](C)c1cccc(Cl)c1)NC(=O)c1ccccc1
",3.7258,0.81468949441,2.503147882281537
"CN(C[C@H]1CCCN(C(=O)/C=C/c2cc(Br)ccc2F)C1)C(=O)OC(C)(C)C
",4.7069,0.591153405323,2.9633413848127907
"C[C@@H](O)C[C@@H]1CCC[NH+]1Cc1c(Cl)nc2sccn12
",1.3674,0.905020973964,5.107416623824772
"CCC[C@@H](C)N1C[C@H](C(=O)Nc2cccc(-c3nnnn3C)c2)CC1=O
",1.8527,0.8581415833849999,3.133002438569706
"Brc1cccc([C@H]2CC(c3ccc(I)cc3)=Nc3ncnn32)c1
",4.7591,0.476214206614,3.008658458129702
"CCCCn1cc[nH+]c1C1CCN(C(=O)C[C@@H]2CN(C(C)C)CCO2)CC1
",2.3076,0.733800457756,3.847481180609529
"CC(=O)c1cnc2c(-c3ccc(C)cc3)c(C)nn2c1C
",3.52416,0.658604422846,2.201532745100605
"CCCc1cc([C@@H]2CCCN2C(=O)NCc2cccc(OC)c2)no1
",3.6824,0.844879049318,2.7905081532498475
"C[C@H](CC[NH2+][C@H](C)C1(C)CC1)[S@](C)=O
",0.8955,0.7165571478020001,5.442221342915469
"N#Cc1cc(N2CC[C@H](CN3CCOCC3)C2)c2ccccc2n1
",2.26498,0.869321477421,2.89893955854968
"Cc1cc(C(=O)N2CCN(C)[C@]3(CCC(=O)N(CC4CC4)CC3)C2)c(C)o1
",2.4453400000000003,0.816358056662,3.7141431805998146
"O=C(c1ccno1)N1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1
",3.1453,0.665908465995,2.5504650227770824
"Nc1ncnc(NNc2nc3ccccc3s2)c1[N+](=O)[O-]
",2.0157,0.494727607707,2.514530543509093
"CCN1C(=O)[C@](C)(C(=O)NCC(C)C)Sc2ccccc21
",2.6761,0.866657879428,2.8725062055215678
"COC(=O)CN(Cc1cc(=O)n2ccccc2[nH+]1)Cc1ccccc1C
",1.59722,0.6378321153100001,3.2058685747027464
"CCCCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2
",3.4167,0.879014942164,3.07196615750266
"C[C@H]1CN(c2ccc(CNC(=O)CCOc3ccccc3)c[nH+]2)CCO1
",1.8111,0.827483334965,3.426716770909336
"CN(C)Nc1ncnc(NCc2cccnc2)c1N
",0.9544,0.698512664403,2.4973720204475955
"CC(C)[C@@H]([NH2+]CC(C)(C)[C@H](O)C(C)C)C1CC1
",2.0275,0.707428903817,4.574982236854902
"CCc1cc(NC2CC[NH+](C[C@@H]3CCCO3)CC2)n2nc(C)c(C)c2n1
",1.54674,0.859356907614,4.264635329613788
"Cc1ccc(N2C[C@@H](C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)CC2=O)cc1F
",1.96542,0.645191358634,2.8968505094962214
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(C)C1=O
",1.0759,0.708613706745,2.272664423376483
"O=S(=O)(CCCF)N1CCN(c2cccc[nH+]2)CC1
",0.3121,0.801598496925,3.566207917883492
"CC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(F)ccc3F)CN2C1=O
",0.8185,0.859884493183,3.3456137128569896
"CC(C)C(=O)N1CC[C@@H]([NH2+]Cc2ccccn2)[C@H](C)C1
",1.038,0.905315018393,4.022919675552728
"CC[C@@H](C)[NH2+][C@@]1(C(=O)OC)CCc2ccc(OC)cc21
",1.3716,0.8366317057350001,4.057000050178102
"CCC(=O)Nc1cccc(NC(=O)N2CCC[C@H](C(=O)NCc3cccc(F)c3)C2)c1
",3.7345,0.638516025251,2.5111850962000783
"CN(C)c1ccc(C[NH+]2CCC[C@H](C[NH3+])C2)cc1
",-0.2106,0.7860316615719999,4.809328113522307
"CCCc1c(O)nc(SCC(=O)Nc2ccccc2OC)[nH]c1=O
",2.1674,0.524357238511,2.242967821211602
"N#Cc1ccc(CN2CCC[NH+](Cc3nnc(-c4ccco4)o3)CC2)cc1
",1.49208,0.7457176545209999,3.814743455834303
"Cc1cc(C(=O)O[C@H](C)c2ccccc2N(C)C)ncn1
",2.7690200000000003,0.80386100384,2.900177195330308
"Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(C)c(C)c2)[n+]2ccccc2)cc1C
",4.875780000000002,0.280078959778,2.8718211541301186
"CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@H]2S1
",1.0403,0.7095943325570001,4.664542285751592
"CC(C)Oc1cccc(NC(=O)c2cc3cnc4[nH]ccc4c3s2)c1
",4.8171,0.529664851971,2.4924820054074104
"CC(=O)N(c1ccc(F)cc1)c1nc(Cn2cnc([N+](=O)[O-])c2)cs1
",3.1198,0.507265554493,2.7187367306821386
"COc1ccc(S(=O)c2ccc(OC)cc2)cc1
",2.8705,0.843088189963,1.9891194983901048
"O=[N+]([O-])c1ccc(/N=C/c2ccccc2OCc2ccccc2)c(O)c1
",4.63,0.382009124997,2.17978948946366
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)cc1
",2.7135,0.553843354089,2.9366261349366223
"C[C@H](c1ccc(F)cc1)N(C)C(=O)Nc1cccc(OC(F)F)c1
",4.652,0.823740344721,2.5109065042800065
"CCc1cccc(C(C)(C)C)c1N
",3.1287,0.6465239682980001,2.1257696142622216
"CC[NH+](CCS(=O)(=O)c1ccccc1)[C@@H](C)c1cccc(O)c1
",1.8319,0.817607623879,3.773340596816442
"CCc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1ncn[nH]1
",3.6879,0.8373456523289999,2.806489750029053
"C[C@@H]1Cc2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccccc3)c(=O)c2S1
",3.8759,0.418828704046,2.8217668436660954
"CCOc1ccccc1CNC(=O)c1cc(C#N)cs1
",2.94848,0.910324774072,2.166661544379292
"C=CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H](NCc1ccc(F)cc1)C2
",0.8258,0.7023824512029999,3.868556531206744
"COC(=O)c1cccc(CCNC(=O)C(F)(F)c2ccccn2)c1
",2.3189,0.8245671643629999,2.319900771843061
"CC(C)(C)C(=O)N1CCCc2cc(N)ccc21
",2.5941,0.696945067711,2.2361853109375467
"Oc1ccc(C[C@@]2(O)CCOC2)cc1
",1.0861,0.750297198827,2.785874041226881
"C#CCSc1nnnn1-c1ccc(C(=O)[O-])cc1
",-0.2489,0.574765076147,2.919882394317705
"CCn1ncc2c(C(=O)N3CCCC[C@@H]3C)cc(-c3ccccc3)nc21
",4.1328,0.6875713801019999,2.629585483459941
"CCN[C@@]1(C(=O)[O-])CC[C@@H]([NH+]2CCC(C)(CC)CC2)C1
",-0.2679,0.754942540078,5.393126204024255
"CCC[C@@H](Cc1ccccc1)NC(=O)C(=O)c1c(C)nn(C)c1C
",2.74724,0.624740530214,2.689779930853433
"O=c1c(Cl)c(N2CCc3sccc3C2)cnn1-c1ccc(Cl)cc1
",4.1635,0.646040865172,2.428662235428145
"O=C(Cn1cncn1)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",-0.4762,0.7035409926839999,2.202989780523952
"C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2ccccc2c1
",4.4699,0.725272298354,2.033173680853368
"COc1ccc(C(=O)NC(=S)NNC(=O)Cn2ccc3ccccc32)cc1
",1.9856,0.477228471143,2.104142345454404
"CCC1(CC)[C@@H]([O-])C[C@@H]1Oc1cccnc1C
",2.07642,0.804309702532,3.9712868461496136
"C[C@H](NC(=O)N(C)CC[C@@H]1CCCC[NH+]1C)C(=O)N1CCCC[C@@H]1C
",0.8746,0.7826064749349999,4.557712713752268
"C#CCN(Cc1ccccc1OCC(=O)N(C)C)C1CCCC1
",2.5314,0.7239669538969999,2.421202258180936
"O=C(CCSc1ccccn1)NCc1nc(-c2ccncc2)no1
",2.3252,0.659953892377,2.3464871918556742
"CNC(=O)c1ccc(Cl)cc1NCC(=O)NCc1ccccc1C
",2.73632,0.749742561409,1.945130852210454
"CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)CO)C2)c1
",1.8003,0.879010214967,2.8517703982208573
"C[C@@H](CNS(=O)(=O)c1ncn(C)c1Cl)c1ccsc1
",2.217,0.921196453151,3.2432697659231664
"C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)CC1CCCCC1
",2.2035,0.837682090485,3.912957649465799
"Cc1c(F)cccc1NC(=O)N1CCC([C@@H](C)O)CC1
",2.75882,0.8700838003839999,2.589589215961148
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCOC[C@@H]1CC(C)C
",1.52944,0.876243425552,3.2578998680753264
"OCc1cc2ccccc2nc1N1CC[C@@H]([N+]2=CCCC2)C1
",2.1829,0.885309980621,3.6670784991120335
"CC(C)S(=O)(=O)CC(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1
",1.7795,0.821498600158,2.8954309798044817
"COc1cccc(CNC(=O)N[C@H](C)c2ccc(Cl)s2)n1
",3.3655,0.8687593606899999,2.7586536013906415
"CCOC(=O)c1noc2ncn([C@@H](C)C(=O)N(C)c3cccc(C)c3)c(=O)c12
",2.09362,0.6224610847609999,3.136465061136467
"CCCc1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1
",3.548,0.607710706632,2.3933015617566795
"COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(F)c4)cc3n2)cc1
",4.12892,0.559310666387,2.093545044662664
"C[NH+]1CCN(CCC(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
",-1.006,0.399597485968,3.4856506952848663
"CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@@H]2CC(=O)Nc1ccc(F)cc1
",4.427,0.622673788086,3.028125028087864
"COc1ccc([C@H](CNC(=O)Nc2cc(C)ccc2C)[NH+]2CCCC2)cc1
",2.85354,0.728996631679,3.5698909708193187
"COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1
",4.50362,0.304376695826,2.2637473721507977
"CC1(C)CC(=O)C([C@@H]2[C@H](Cc3ccccc3)O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)=C([O-])C1
",3.6215,0.7638189669859999,4.358737427524943
"CC[NH2+][C@@H]1[C@H](CN2CCc3sccc3[C@@H]2C)CCC1(C)C
",3.0553,0.8955954785089999,4.588849240758501
"CC[C@@H]1CN(C[C@@H](CS)c2ccccc2)CC[NH+]1C
",1.3089,0.780606207422,4.6093448289529775
"COc1ccc(-c2cnn3c(C)c(C(=O)Nc4cccc(Cl)c4)cnc23)cc1OC
",4.6276199999999985,0.484647595952,2.2271486028739367
"CCn1cc[nH+]c1[C@@H]1CCCN(c2[nH+]ccc3ccccc23)C1
",2.6734,0.729728286565,4.563359133485953
"CSCC[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)[O-]
",-1.5475,0.670565578326,3.6053919709883697
"C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1nnc2n1CCC2
",1.2415,0.932986329014,3.1647813725053062
"Cc1cc(C)n2cc(CSC3=NC(=O)CC(N)=N3)nc2n1
",1.22284,0.909961919067,3.4382892527659363
"CO[C@]1(C)C[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C1(C)C
",2.0767,0.661669221992,3.5305506647826816
"CCc1ccc(C(=O)Nc2nc3c(s2)CCC3)cc1
",3.4465,0.909939506452,1.923350202265777
"CC(=O)c1ccc([S-])c([N+](=O)[O-])c1-c1ccccn1
",2.7652,0.369796557759,3.0350939139387183
"Cc1nn(C)cc1[C@@H](C)NC(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
",3.59812,0.8164468125130001,3.1498495452960165
"Cn1cc(C(=O)N2CC[C@@H](CO)C2)c(-c2ccccc2)n1
",1.5415,0.939049087699,2.5356159221207584
"Cc1ccc([C@H]2C(=O)N(c3ccccc3)C(=S)N2C)cc1
",3.29962,0.780709593045,2.5655537317687376
"CC[C@@](C)([C@H]([NH3+])CCC1CC1)N1CCOCC1
",1.288,0.769698782191,4.095858040912298
"Cc1ccc2nc([S-])c(=S)[nH]c2c1
",2.50661,0.530630321797,3.24090513462421
"O=C1CC[C@@H]2C[NH+](Cc3ccccn3)CC[C@@H]2N1C1CC1
",0.6398,0.90147923982,4.589460102750079
"CSc1nc(-c2cccc(Cl)c2)nc2c1Cc1c(CO)cnc(C)c1O2
",4.41112,0.398072821611,2.8903072441414146
"COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)n2c1nc1ccccc12
",2.6078,0.663889862751,2.728502376129184
"CCCC[NH+]1CNc2c(c(=O)nc(S)n2CCc2ccccc2)C1
",1.3427,0.553080882868,4.17256865082911
"CCN(C)C(=O)c1cccc(C(=O)N2C[C@@H](c3ccccc3C)C[C@H]2C)c1
",4.1051199999999985,0.7884236314599999,2.9885326222190933
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@@H]2c2ccc(I)cc2)cc1
",2.61002,0.552152980084,3.0809358749093763
"O=C(C1CCCCCC1)N1CCCCC[C@@H]1c1ccco1
",4.6937,0.706968408837,2.534953391103389
"Cc1cc(Oc2ccccc2F)nc([C@H]2CC[NH+](C)C2)n1
",1.71842,0.941806209352,4.136634588505547
"Cc1[nH]ncc1C(=O)N(C)[C@H](C)c1ccccc1F
",2.69042,0.919120852895,2.723397280716066
"Brc1cccc(-c2nc(CSc3nnnn3C3CC3)cs2)c1
",4.1863,0.5839551676100001,2.4333385014175253
"Cc1cc(N2CCN(C)C(=O)C2(C)C)c([C@@H](C)[NH3+])cc1F
",1.49402,0.90706000954,3.828245432610269
"CCC(=O)NCC(=O)NCC1([NH+](C)C)CCOCC1
",-1.6775,0.573866095321,3.5798814879032146
"Cn1ncc(Cl)c1C(=O)N[n+]1cnc2[nH]ncc2c1N
",-0.4016,0.576211811812,3.6070333778090204
"Cc1ccc(C)c2c(=O)cc(CN(C)C3CCS(=O)(=O)CC3)[nH]c12
",2.15394,0.92582340365,2.7832104263676425
"CC[NH2+][C@@H](c1ccccc1OCC)[C@@H](C)c1ccccn1
",2.9084,0.842106669093,3.6495384346593935
"CCC(=O)N1CCN(C(=O)NCc2ccnc(OC(C)(C)C)c2)CC1
",2.0227,0.907688318797,2.36690541677865
"COc1ccccc1Cc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1
",2.5499,0.649726103525,2.1845255622376225
"C[NH2+][C@@]1(CO)CC[C@H](n2ccc(C(F)(F)F)n2)C1
",0.5512,0.853745986978,4.6906731130605825
"CC(C)CNC(=O)c1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl
",4.426,0.691089665905,2.7452398631128982
"Cc1ccc(Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1
",4.86742,0.447128513445,2.0306774918776966
"Cc1ccc(CNC(=O)c2nnc(CSc3nnc(-c4cccs4)n3C)s2)cc1
",3.92582,0.422030918113,2.4936577786640832
"COC(=O)[C@H](c1cc(F)ccc1F)N(C)C(=O)c1ccc[nH]c1=O
",1.6394,0.868350873832,2.9738461707673647
"COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccccc1SC
",3.2153,0.690452799386,2.1202758512100233
"Cc1csc([C@@H](C)NC(=O)Nc2ccc3c(c2)OCO3)n1
",3.06292,0.903108774448,2.671481306736144
"O=C([C@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCN(c2ncc3ccccc3n2)CC1
",3.3194,0.617099101017,3.0154835285369717
"CN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=S
",0.7865,0.267240154118,2.7852856067121934
"N#Cc1ccc(N2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2=O)cc1
",1.96818,0.8862863309990001,2.641569937825057
"CCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4c(C)cccc4C)cc3)C(=O)N=C2S1
",4.79041,0.464657013844,2.7323894685159704
"CC(C)Sc1ccccc1C(=O)NNc1cc(C#N)cc(Cl)n1
",3.86408,0.47236096164,2.5963967441276807
"C[C@@H]1[NH2+]CCC[C@@H]1C(=O)Nc1cc(F)c(F)c(F)c1
",1.4043,0.7944239496600001,4.0107446453257065
"COc1ccccc1CN1CCC[C@@H](c2cc(C(=O)NCc3ccncc3)on2)C1
",3.3878,0.635177956361,2.834664516244961
"C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
",3.6893,0.786025744086,2.7152628027434
"Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COc1cc(C)on1)C2
",0.41704,0.903401665901,4.117670537505373
"CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC[C@H](C)S(=O)(=O)[O-])Sc2ccccc21
",5.3895,0.320314257664,3.786566351776834
"CC(C)OC(=O)[C@@H](C)CNC(=O)N1CCC(Nc2ccccc2F)CC1
",2.9993,0.752674288612,2.7541171757676346
"CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1ccncc1Cl
",4.6222,0.698325573012,2.4856656901335974
"CCOC(=O)c1c(C)oc2ncn(C[C@H](O)Cn3c4ccccc4c4ccccc43)c(=O)c12
",3.64362,0.39021102329,2.9973439526513563
"CCOc1cc2c(cc1NC(=O)c1ccc(COC)cc1)O[C@H](C)C2
",3.8074,0.841467199886,2.5188149788186447
"Cc1ccc(N)c(Nc2ccc(F)c(F)c2)c1
",3.59902,0.759429085126,1.8314845851138808
"Cn1c(Nc2ccc3[nH]c(=O)[nH]c3c2)c(C#N)c(=O)n(C)c1=O
",-0.13112,0.6259113332840001,2.6632101026441632
"CC1(C)[C@@H]2CC[C@@]1(C(=O)Oc1ccc(Cl)cc1Cl)C(=O)C2
",4.2942,0.443150165133,4.007060374392692
"CCc1cnc(N2CCC([NH+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)nc1
",0.9251,0.866934462617,4.165214203523863
"Cc1ccc(NC(=O)N(C)C)c(C(=O)Nc2cccc(F)c2C)c1
",3.78834,0.872781286822,1.9954013247000777
"CCOc1cc(C[NH+]2CCC[C@@H]2c2cc(C)no2)ccc1OC(C)C
",3.08892,0.8273817148970001,4.205387274672557
"C[C@@H](CC(=O)c1cccc(F)c1)/C([O-])=N/S(=O)(=O)N1CCCC1
",1.134,0.446298152821,3.376732953783302
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1C(N)=O
",-2.5947,0.5219590820800001,4.820432072794107
"Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(Br)c1
",3.3561400000000003,0.669177308508,2.2489384818796956
"C[C@@H]1OCC[C@H]1C(=O)NCC(=O)NC1CCCCC1
",0.9765,0.809780407059,3.0850219628799467
"COc1ccc(CCC[C@@H](O)c2ccccc2)cc1
",3.7515,0.82772713309,2.0093738326256947
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCc1ccc(F)cc1
",3.4061,0.910080823613,2.6849376223722743
"O=C(CC[NH+]1CC=C(c2ccc(O)cc2)CC1)Nc1cc(Cl)ccc1Cl
",3.3998,0.7162536749680001,3.632798256848715
"CC[C@H](C)[NH2+]CCNc1ccc(OC)c(Cl)c1
",2.1224,0.737498841617,3.561670798422764
"Cc1n[nH]c(SCCC(=O)N2CC[C@H]3CCCC[C@H]32)n1
",2.38642,0.866587293003,3.549467240918398
"CC(=O)Nc1ccc(F)c(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1
",4.1078,0.841968419229,2.034443992801208
"O=C(NCCNC(=O)C1CC1)NOC1CCCC1
",0.6859999999999999,0.490800873621,2.4126516250869368
"C[NH+](C1CC1)[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1C[NH3+]
",0.7364,0.7416163308779999,5.568917357075044
"O=C(COc1ccc2c(c1)CCC(=O)N2)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.2874,0.652414477414,2.2973298025966056
"C=CCN(CC(=O)[O-])C(=O)NC[C@@H]1CCC(=O)N1
",-1.7875,0.580304565015,3.706918810883016
"Cc1cccnc1CN1C[C@@H](C)[C@@H]1c1ccccc1
",3.58302,0.809209882127,3.0063225689405537
"CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC(=O)N3)CC1
",3.0895,0.659488350396,3.2845906560119262
"Cc1cnc(C(=O)Nc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cn1
",2.28672,0.915755500579,2.8906606050607473
"CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(CC)c(C)s1
",3.24352,0.7010747324150001,2.967037384812791
"Nc1ccc2c(c1)CC[C@H]2NC(=O)[C@@H]1Cc2ccccc21
",2.7122,0.8259980375679999,2.979309872238209
"C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",2.0012,0.7445822285220001,3.998024120096808
"CC1=C([C@@H](NC(=O)c2cc3c(s2)CCCCC3)C(=O)[O-])[C@H](C)N=N1
",1.9936,0.849241588908,4.064855574589228
"O=C(N/N=C\c1cc(O)ccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
",1.8355,0.499174849507,2.336760878646848
"O=C(NCCC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1ccc(Cl)cc1
",3.6521,0.658031566467,2.4023358006421063
"CC(=O)CCc1ccc(OC(=O)[C@@H]2C[C@@H]2C)cc1
",2.7696,0.589009014874,2.6995707582725146
"CC[NH+](Cc1nc2cc(N)ccc2o1)C1CCCCC1
",2.1475,0.842909863574,4.0134806700243235
"COC(=O)CCCc1nc2ccc([N+](=O)[O-])cc2s1
",2.7002,0.475351041847,2.169438203321324
"CC(C)(C)Oc1cc(CNC(=O)NC[C@]2(O)CCc3ccccc32)ccn1
",2.8921,0.750570390192,3.1395589922715517
"C=CCN/C(C)=[NH+]/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",0.1045,0.229091932295,3.400702974878617
"COC(=O)Nc1ccc(-c2cnc(C)o2)cc1
",2.82832,0.8582758372689999,2.0267165818405566
"COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1OC
",3.3991,0.451570004268,2.230698077207041
"Cc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H]([NH+]2CCOCC2)CO3)cc1
",0.22232,0.834021618265,4.464657785148531
"CCc1c(C)sc(NC(=O)c2ccn(CC)n2)c1C(=O)Nc1ccccc1
",4.3399199999999984,0.637912223513,2.283770496250977
"c1ccc(-c2ncc(C[NH2+]Cc3csc(C4CC4)n3)s2)cc1
",3.4076,0.7381981791940001,3.2627505761216677
"C[NH+](C)Cc1ccccc1CNC(=O)CCc1ccccc1Br
",2.3426,0.765232491034,2.7713224948673254
"C[C@H]1CC[C@H](C)[S+]1c1cc(O)ccc1O
",2.6458,0.56757508126,4.2793355315302035
"CC[NH+]1CCC[C@@H]1CN(C)[C@@](C)(C[NH3+])COC
",-1.3676,0.614668113411,5.930930917659206
"COc1ccc(/C=C/C(=O)Nn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1OC
",2.99974,0.453425581247,2.588183973437822
"O=C(Cn1ccc2ccccc21)NC[C@@H]1CCS(=O)(=O)C1
",1.1922,0.933775526692,2.725252845197682
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@](C)(OC)C1(C)C
",2.0926,0.8278408529250001,3.4233059836018587
"Cc1ccc(-c2cc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)c3ccccc3n2)o1
",4.872719999999998,0.33556603884900005,2.5175511053584074
"N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc(Cl)c2Cl)[C@H]2CCCC=C12
",4.58704,0.7483821774930001,3.7894646122767774
"C[NH+]1CCN(C(=O)CCCn2nnnc2C[NH+]2CCOCC2)C[C@H]1c1ccccc1
",-2.0334,0.578868196631,4.936967448364016
"C[C@]1(C(=O)NCc2cccnc2-n2cncn2)CC1(Cl)Cl
",1.8624,0.8763528827249999,3.1381281237122702
"C[C@H]1C[C@H]1C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",0.4574,0.741153078222,3.7722511363392566
"CC(C)C[C@@H](Cc1cccc(Cl)c1)[NH2+]C[C@H]1CCCS1(=O)=O
",2.4378,0.825349131858,4.255443076836428
"O=C1CSC2=NC3=C(CCCC3=C3SCCS3)[C@H](c3ccccc3)N12
",4.8023,0.663352280988,3.648987363229056
"CC(C)N[C@@]1(C#N)CC[C@H](Oc2ccccc2F)C1
",3.01738,0.897077758751,3.46124324976916
"CS(=O)(=O)CS(=O)(=O)OCCCl
",-0.4263,0.496512036127,3.2424077152539916
"O=C(NCCC[C@H]1CCOC1)c1ccc2nccnc2c1
",2.1763,0.8579067982999999,2.6514464432125706
"O=C(COc1ccccc1F)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1
",2.4372,0.481236435879,2.408637608409576
"Cc1ccccc1-c1noc(CSCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)n1
",4.219119999999998,0.788257001269,3.2649605793273264
"O=C(Cc1ccc(Cl)cc1)N/N=C/c1cccs1
",3.0943,0.669165862776,1.9947692721457602
"NC(=O)c1ccc(CNC(=O)N[C@H]2C[C@@H]2C2CCCCC2)o1
",2.1465,0.779848504182,3.2504604791062888
"CCNC(=O)C[NH2+]Cc1cc(C#N)cs1
",-0.18072,0.751764283969,3.840670481441279
"CCn1cc(/C([O-])=N/S(=O)(=O)N2CCCC2)c(C(C)C)n1
",0.4739,0.595590724843,3.350752122456462
"C[NH+](C)[C@@H](CNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1ccccc1
",0.4321,0.761799457378,3.651083862978332
"C[C@@H](NC(=O)CN(C)S(C)(=O)=O)c1ccccn1
",0.1502,0.8478969773620001,2.623573304603582
"CNC(=O)[C@H]1CCCCN1C(=O)c1cccc(-c2ccoc2)c1
",2.6873,0.943552517328,2.6306274592778074
"O=C1/C(=C\C2=Cc3ccccc3OC2)SC(=S)N1c1ccccc1
",4.4112,0.5666860019919999,2.46004005673727
"C/C(=N/Nc1cc(Cl)ncn1)c1ccc(Cl)cc1
",3.6195,0.517175279808,2.274249815132187
"[NH3+]C[C@@H](Cc1ccc(F)c(Br)c1)c1ccc(F)cc1
",3.2955,0.877078664162,3.044412972353891
"O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",1.3942,0.6554096030200001,2.2129963338596585
"Cc1cnc(CN2CCN(c3ncccc3F)CC2)cn1
",1.64132,0.865798846609,2.2789124728911863
"CC[C@H](NC(=O)Cn1nnnc1C[NH+]1CCC(C)CC1)c1ccc(F)cc1
",0.8945,0.765192500644,3.8694767850051326
"Fc1ccc(OC2CC[NH+](Cc3ccco3)CC2)c(F)c1
",2.1841,0.938385308062,3.4911409722606677
"C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)c1cccc(C#N)c1
",3.99308,0.704746693343,2.7370397873123777
"CCOc1ccc(OC(=O)c2ccc(O)cc2)cc1
",3.0101,0.6690550625280001,1.5610335589091342
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1ccncc1
",1.4363,0.711396678128,2.4131960219214807
"CC(=O)N1CCN([C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1
",1.8703,0.8268534563240001,2.4078444173727647
"C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1
",2.9954,0.452764598014,2.692827979902068
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2cccc(C)c2)cc1
",4.07924,0.549840841522,2.175457600384103
"N#Cc1ccc2ncc(CN3CC[C@@H](Oc4ccccc4Cl)C3)n2c1
",3.5126800000000005,0.7041881180320001,3.0404980373383634
"CC(C)OCC[NH+]1CCN(CC(=O)Nc2nc3c(s2)CCCC3)CC1
",0.5859,0.7545106715250001,3.5699935438689514
"O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccco1
",5.0891,0.477613616023,2.15899570113835
"Cc1nc2cc(CO)ccc2n1C
",1.37402,0.719955120951,2.0936089807780576
"Cc1csc(SCc2nc3ccccc3[nH]c2=O)n1
",2.98032,0.745585828224,2.3322799924755664
"CCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2
",3.86862,0.801577277958,2.9353614065368654
"O=C1CC[C@@H](C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)N1
",1.3999,0.904797522914,3.2277214413916457
"Cc1cccc(C[NH2+]C[C@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)n1
",1.28532,0.807340227752,3.69020049024726
"CCn1nc(CC(C)C)cc1C(=O)N[C@@H]1CCC[NH+](Cc2cccnc2)C1
",1.4738,0.783514539347,4.223402943897415
"C[C@H]1C[C@@H](N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)C(=O)O1
",2.1156,0.833491489636,3.000176939484212
"CCC(CC)N(C)C(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2
",4.0271,0.829959041186,2.6838307036715303
"CC[NH2+][C@H]1[C@H](OCc2ccccc2F)CCC1(C)C
",2.4828,0.869492088786,3.9826136416414375
"O=C(CSC[C@H](O)CO)c1ccc(O)cc1
",0.6613,0.6502472479300001,2.6516281196942644
"COCC[C@@H](C)C(=O)N1CCC[C@@H]1c1cccc(C)c1
",3.33112,0.809663894147,2.8395457744538284
"COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
",2.1381,0.721712107942,1.9823722718484795
"N/C(=N/c1ccc2c(c1)CCC2)NCc1[nH+]ccn1CCc1ccccc1
",2.7696,0.521156695373,3.3383700002995607
"O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2cccc2)CC1
",2.7635,0.937690823775,2.3732453717039945
"Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccccc1F
",3.7155,0.544390426448,2.1825380756720008
"CN(CC(=O)OCC1CCCCC1)c1ncc(C=O)cn1
",1.8488,0.591975780999,2.610669005047553
"Cc1ccccc1Cn1cc(NC(=S)N2CCC[C@H](C)C2)cn1
",3.66852,0.8482242335969999,2.682986899837248
"O=c1[nH]nc(CC2CC[NH+](CCC(F)(F)F)CC2)n1-c1ccccc1
",1.3504,0.860087378969,3.6624521029155375
"CC(C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",2.9187,0.867378772335,2.0095434950582014
"COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N(C)Cc2ccsc2)c1C
",4.05014,0.568942655954,2.4752888531451567
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCO2
",1.128,0.670003748002,4.149789562479175
"COc1ccccc1C1(C(=O)N2CCC[C@H](c3cc(C)[nH]n3)C2)CC1
",3.16452,0.917600033735,3.0511547404654493
"Cc1cc(C(=O)OCc2nc3ccccc3s2)ccc1[N+](=O)[O-]
",3.86992,0.399062229195,2.082959891317028
"COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCCO3)cc1
",2.3816,0.689628902074,3.357244628460565
"C[C@@H](CCl)CS(=O)(=O)N(Cc1ccc(F)cc1)C1CC1
",2.9948,0.7170992119949999,2.948998353490284
"Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1N1CCOCC1
",4.684819999999998,0.391810295213,2.748021226279437
"COc1cccc(NC(=O)/[NH+]=C2/N=N[C@H](c3ccccc3OC)S2)c1
",2.5701,0.878502104304,3.687246614788308
"COc1cc(C(=O)N(C)Cc2ccccc2Br)cc(Cl)c1OC
",4.3919,0.717641917687,2.0050584542925147
"COc1ccc(-n2c(=S)[nH]cc(CC(=O)[O-])c2=O)cc1Cl
",0.84949,0.855276730727,2.8712598147641533
"C[C@H](NC(=O)Nc1cccnc1)c1ccc(Cl)s1
",3.6792,0.877058415277,2.56564157383435
"C[C@@]1(CNC(=O)Nc2cnn(CC(=O)[O-])c2)CCCO1
",-0.6764,0.775627113598,3.6487023827943137
"C[NH+](C)C[C@@](C)(O)CNC(=O)NCC(C)(C)c1ccncc1
",-0.4461,0.572114486185,3.902397223412504
"CCCCOc1ccc(/C=C(/C)C=O)cc1
",3.4677,0.405977929739,2.037810013809871
"Cc1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N4CCCC4)cc32)cc1
",2.59612,0.706811643337,2.5803623585300457
"COC(=O)c1cc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc([N+](=O)[O-])c1
",3.8558,0.38524099253,2.3635272104518084
"COc1cc(/C=N/NC(C)=O)ccc1OC/C=C/c1ccccc1
",3.2574,0.617789098547,2.1511291250602533
"CC1(C)OC(=O)C(Br)(Br)C(=O)O1
",1.3086,0.388828881815,3.521181561407838
"Cc1cc(C)c(C)c(S(=O)(=O)NC[C@H]2COc3ccccc3O2)c1C
",3.03858,0.898876388033,2.786748287029111
"C[C@]12CC[C@@]3(C)OCC(CO)(CO1)N23
",0.3061,0.674819655631,4.8087419679667
"Cc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)[nH+]c2)no1
",2.24012,0.637606760565,3.0195660204223245
"Cc1ccc(-c2cc(Nc3cccc(C(=O)NC[C@@H]4CCCO4)c3)ncn2)cc1
",4.104419999999998,0.63973805669,2.611869892893072
"CC1(C[NH2+]C2CC(c3ccccc3Cl)C2)COC1
",2.1859,0.8910163628290001,3.499068041376531
"O=C1CNC(=O)N1CCCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
",2.2918,0.8180460261110001,2.9079024065368664
"CC1CC[NH+]([C@H](C)CNC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)CC1
",0.7944,0.7397959956110001,4.081760790177373
"Cc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
",3.6804,0.673700353736,2.693226154906503
"Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)c1
",3.42652,0.457087095769,3.0162142407180204
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1
",2.13332,0.8025772183769999,1.8692637576804143
"Cc1nc(CC(=O)OC2c3ccccc3-c3ccccc32)cs1
",4.30722,0.647026422929,2.2710798418601708
"C[C@@]12CCCC[C@]13NCC(=O)CN3c1ccccc12
",2.2069,0.774326433155,4.4660105349648065
"COc1ccc(N2CC[NH+](CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1
",1.6556400000000002,0.865564894156,3.059099343933516
"COCc1ccc(CNc2ncnc3ccsc23)cc1
",3.4498,0.7631727366429999,2.1529966298112555
"CC[NH2+][C@]1(C(=O)OC)CCC[C@@H](SCc2ccccc2)C1
",2.3575,0.821229890756,4.026654588505548
"Cc1noc(C)c1C[NH2+]Cc1cc(C(N)=O)ccc1F
",0.79304,0.8614942742299999,3.245575935251578
"C[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1
",4.0201,0.6793280072110001,2.5608958226826117
"CCC(O)(CC)CNC(=O)c1cccc(SCC#N)c1
",2.58318,0.755730123841,2.5819297814054227
"Cc1ccc2nc(NC(=O)CNC(=O)c3cc4ccccc4[nH]3)sc2c1
",3.45452,0.507189968019,2.1277593356175064
"C[C@H]([NH2+]C1CCN([C@H]2CCCC[C@@H]2O)CC1)C(C)(C)C
",1.7523,0.8345002110809999,4.3768192798874965
"CC(C)OC(=O)C[NH+]1CCC[C@@H]1c1cccc(N(C)C)c1
",1.4240000000000002,0.841913084027,4.339482333863638
"N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1
",3.56868,0.443290758153,2.4998405663867374
"OCCOc1cccc2cc[nH]c12
",1.539,0.7534702974259999,2.2039656609400002
"CSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1cc(F)ccc1F
",1.8422,0.862837349298,3.980329079358496
"O=C(Nc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc21
",4.6621,0.6033079085899999,2.4571410293869924
"COc1ccc(-c2noc(CSc3ccc(F)cc3)n2)cc1
",4.1766,0.635150682594,1.9153495591098348
"CCOc1ccccc1CNC(=O)N(C1CC1)[C@@H](C)C1CC1
",3.5578,0.8164215817399999,2.695792632393632
"CC(C)(C)[S@](=O)CCNC(=O)c1ccccc1Sc1ccccc1C#N
",3.98648,0.7864476440100001,3.027528714229173
"CCN1CC(=O)N(CC(N)=O)CC1=O
",-1.8376,0.615393392554,2.6311433715549235
"CC(=O)Nc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1
",4.1733,0.787906193945,1.828908928484335
"C[C@H](O)CCNC(=O)c1c(F)ccc(N)c1F
",1.0477,0.7022466720080001,2.7786558066060687
"Cc1c(Cl)cccc1NC(=O)c1csc(S(N)(=O)=O)c1
",2.60962,0.903430280199,2.1426337441093857
"COc1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)cc1[N+](=O)[O-]
",3.3718,0.574074820104,2.1178166960507583
"Cc1csc(=O)n1CCC(=O)Oc1ccc(Oc2ccccc2)cc1
",4.00622,0.477642361549,2.0929377746381803
"COc1ccc([C@H]2CCN(C(=O)N[C@H]3CC=CCC3)C2)cc1
",3.3028,0.8550718264820001,2.9871405271832128
"CC[C@H](C)[NH2+]Cc1ccccc1
",1.5485,0.7014782921789999,3.631730605177875
"C#CC(CC)(CC)NC(=O)CSc1nnnn1-c1ccc(C)cc1
",2.37102,0.617555781918,2.591611908467632
"CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C#N)=C(N)O1
",2.58868,0.712224574745,3.841670796137544
"Cc1ocnc1CNC(=O)C(=O)Nc1ccc(OCC(F)(F)F)nc1
",1.57402,0.793284958712,2.805031838183332
"C[C@H]1CCN(C(=O)c2cnn3cc(Br)cnc23)[C@@H]1C
",2.3623,0.810135371326,3.419861537142163
"O=C(Nc1ccc2c(c1)OCO2)c1cnc2[nH]ccc2c1
",2.5439,0.7551081211849999,2.2040513127398618
"CC[NH2+][C@@H](Cc1cccs1)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.8459,0.876320206255,4.491576607559824
"O=C(NCCCc1nnc2n1CCCC2)Nc1ccc([N+](=O)[O-])cc1
",2.2769,0.474676257529,2.272970466945873
"COc1cccc2c1OC[C@@H](NC(=O)N1CCC3(CC1)OCCO3)C2
",1.5472,0.886271884209,3.5472727626307434
"Cc1cc2ccccc2c(=O)n1N
",1.02372,0.614507964113,2.1654705192395944
"COc1cc(/C=C/c2cc(=O)c3ccccc3[nH]2)c(O)c([N+](=O)[O-])c1
",3.3209,0.5505501520489999,2.5719279394733454
"CC(C)c1csc(C[NH2+][C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)n1
",3.8714,0.69689890397,3.9806560057843536
"CCCCNC(=O)C1CC[NH+](C[C@H](O)c2ccc(F)c(F)c2)CC1
",1.2094,0.661134746662,3.782594198675163
"CCOC(=O)c1[nH]c(C)c(C(=O)/N=c2\[nH]c(C)c(C(=O)OCC)s2)c1C
",2.42406,0.7746246024150001,2.9987308081449786
"CC[C@@](C)(NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)[O-]
",0.1617,0.8589066460070001,3.1340458919948966
"CCOc1cccc(CCNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1
",0.9926,0.711732668733,3.6691961848341945
"CCCc1sc(C(=O)O[C@H](C)C(N)=O)cc1CC
",2.2936,0.806905361778,2.873455996911272
"Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N(C)Cc3ccccc3)c12
",4.64432,0.636678879219,2.440452899308019
"Cc1ccccc1N1C[C@H]2C[C@@H]1C[NH2+]2
",0.51932,0.6960626555760001,4.9410625218388935
"Cc1nn(CCC(=O)NN)cc1[N+](=O)[O-]
",-0.52028,0.313935404059,2.527888118803917
"CSc1ccc(C(=O)Oc2ccccc2F)cn1
",3.1618,0.477417417645,2.0546878241819595
"CNC(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1Cl
",3.7444,0.8676184279629999,1.805081818725219
"O=C(CCc1ccccc1)Nc1cc(Cl)ccc1C(F)(F)F
",4.9301,0.811032491926,1.7770497127983589
"O=C(c1ccc2c(c1)OCCO2)N1CCC([C@@H]2N=NC=C2CCc2ccccc2)CC1
",4.6611,0.679207236708,3.234062961812725
"CCOc1ccccc1NC(=O)c1c(Cl)cnn1C
",2.7245,0.931545048906,1.9935842120295977
"COC(=O)[C@H]1CCN(C(=O)CCC(C)(C)c2ccccc2)C1
",2.7659,0.78140071529,2.556252909821122
"COc1ccc(CCC(=O)N2CCC[C@@H]2c2cccc(Br)c2)cc1
",4.754,0.7070443845029999,2.340903098989644
"Cc1ccc(NC(=O)C[C@@H](C)n2cccn2)c(Br)c1
",3.54382,0.913580158802,2.728119793834296
"N#C[C@@H]1CN(C(=O)[C@H]2CCSC2)CCO1
",0.49048,0.6659958756009999,3.8744784697037713
"C[NH2+][C@@]1(CO)CCC[C@H]1CCOc1ccc(C)c(C)c1
",1.7967400000000002,0.8391603875300001,3.9460191261021786
"C[C@@H](NC(=O)C(C)(C)C)c1ccncc1
",2.3049,0.807673499587,2.4792223435694307
"C[C@@H](Nc1ncnc2c1CCCCC2)C(=O)[O-]
",0.2958,0.778522396718,3.3435734989137615
"Cc1c(O[C@@H](C)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)ccc2c3c(c(=O)oc12)CCCC3
",3.90112,0.7098185672339999,3.710154021174637
"CCOc1ccc(N(C)C(=O)CCCn2ccnn2)cc1
",2.12,0.785717632514,2.298156697355246
"CSCc1ccc(CNn2c(C)ccc2C)o1
",3.30464,0.86730507026,2.8557233126097863
"C[C@H](NC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Cl)cc1Cl
",5.2246,0.628533675695,2.3767729449984043
"Cc1nn(CC(=O)N[C@H]2C[NH+]3CCC2CC3)c(C)c1N
",-1.12456,0.689739359985,5.024161757461099
"CN[C@](C)(C(=O)OC)c1cc(F)c(C)cc1F
",1.88082,0.828873075699,2.9908227996130616
"COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccccc3)S2)cc1
",3.0356,0.593512507897,3.152400230966636
"Cc1cccc(C(CO)(CO)Cc2cc(C)ccc2C)c1
",3.07696,0.874901735806,2.445900649609888
"CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
",1.94492,0.870525283374,1.8857992375564516
"C[C@@H](NC(=O)CN1CCSC1=O)c1ccc2c(c1)OCCCO2
",2.1939,0.915513124292,2.8519477389980867
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCc3ccccc31)C(=O)C2=O
",2.9303,0.583892826009,4.053217537339572
"CCC[NH+](CC(=O)N(C)c1nc2ccccc2s1)CC1CC1
",1.964,0.851998168035,3.914624194855495
"CCOC(=O)c1ccc(NC(=O)C2(C#N)CCCC2)cc1
",2.88578,0.856155393055,2.141554702570371
"CC[NH2+][C@@H](Cc1[nH+]ccn1C)c1ccc(F)c(C)c1
",1.15382,0.850672212824,4.862512246664485
"CCCn1c(C[C@H]2CCCCO2)nc2cc(C[NH3+])ccc21
",2.2998,0.919079753107,3.3492957455759926
"COc1ccc(Cl)cc1NC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O
",3.6315,0.675362714947,3.1150068362553838
"CCCN(CC(C)(C)C[NH3+])c1ncnc2ccsc12
",2.1758,0.884267028889,3.425681454409859
"O=C(Nc1ccccc1)c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O
",4.9302,0.585818947046,2.090624704425976
"CC(=O)CC(=O)N[C@H](C)CCCO
",0.2427,0.599579056034,2.675511599208729
"COc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1OC
",4.6765,0.613528867912,2.4714023426044616
"O=C1CCC[C@@H](S(=O)(=O)c2cccc(F)c2)C1
",2.1111,0.817158270878,2.7570796363933034
"C[NH+]1CCN([C@H](CNC(=O)Nc2ccccc2)c2ccsc2)CC1
",1.4412,0.77582915103,3.5949618089753117
"C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(C)n(-c2ccnn2C(C)C)c1C
",4.62404,0.619107222427,3.395188505261097
"CC(C)OC(=O)CCNC(=O)Nc1cccc(C(F)(F)F)c1
",3.1686,0.807900369145,1.9908753780472512
"COC[C@@H](C)CNc1cc(C)ccc1N
",2.27162,0.7311508652509999,2.5801577657082664
"COc1cc(Cl)c(C)cc1NC(=O)c1cc([N+](=O)[O-])ccc1OC
",3.82612,0.633086202502,1.9439042832799596
"Cn1nc(Br)c2c(N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)ncnc21
",1.5404,0.4046381803800001,3.4645993036908864
"Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2cccc(Cl)c2)C3)n1
",4.28644,0.666800244357,3.041364990564412
"O=C(CSc1nc2ccccc2n1C(F)F)N[C@H]1CCS(=O)(=O)C1
",1.8268,0.8121490381190001,2.9287204902939923
"c1ccc(-c2nnc(NCc3nc(-c4ccco4)n[nH]3)s2)cc1
",3.1953,0.576802170507,2.4841156927062737
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCOc2cc(C)c(C)cc21
",2.38534,0.8938610974339999,4.27761360646222
"CC[C@H](CCO)[NH2+]Cc1cc(Br)ccc1OC
",1.6821,0.811448900285,3.8021077869661344
"CC[C@](C)([C@@H](NC)c1ccc(F)c(C)c1)[NH+](C)C
",1.70782,0.822913735307,4.186258930890172
"O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1COc2ccccc2O1
",3.1358,0.644982749753,2.60704639418905
"NC(=O)[C@H]1CCCN(C(=S)NCc2ccccc2)C1
",1.2584,0.826287810261,2.3941289375207986
"CSCc1csc(NC(=O)c2cc(Cl)ccc2Cl)n1
",4.5652,0.8521359434450001,2.128641686630468
"CN(Cc1nc(COc2ccc(F)cc2)no1)c1ccccc1
",3.4241,0.683368149327,2.0723854675777367
"CC(C)[NH+](CC1CC[NH2+]CC1)[C@H](C)c1ccccn1
",0.4093,0.809680351072,5.283755296213281
"Cc1cnn([C@@H]2CCCN(C(=O)[C@@H]3CCCC[C@@H]3C(F)(F)F)C2)c1
",3.72372,0.797399084798,3.6500185095485977
"CCN(C)c1cccc(NC(=O)C[C@@H](O)c2ccc(Cl)cc2)c1
",3.8583,0.817337974437,2.5229065458162694
"C[C@H](Sc1ccc(Cl)cc1N)[C@H](C)C(=O)NN
",2.0288,0.25900544637,3.5179421652985505
"C[C@@H]1C(=O)CCN(c2ccc(F)cc2F)[C@H]1C
",2.7686,0.746424574786,3.1573361452316604
"CCn1nc(C)c(CNS(=O)(=O)c2cc(C)ccc2C)c1C
",2.61518,0.917727235489,2.197896499298881
"CCO[C@@H](C)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",2.8142,0.913632760395,2.679550670131368
"Clc1ccc(NCc2ccncn2)cc1Br
",3.5046,0.920826004058,2.258347472003852
"O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccccc1F
",3.7743,0.267765347584,2.3724944558363426
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@H]2SCCc3ccccc32)c(F)c1
",2.61222,0.6182417767230001,3.5233776659541536
"CC[NH+](C[C@H]1CCCO1)[C@@H](C)c1ccc(C(=O)[O-])o1
",-0.2121,0.799762470991,4.994753198570781
"N#C[C@H]1CN(Cc2ccncc2)CCO1
",0.80598,0.724775862658,3.014840035877122
"O=C1CC[C@H](C(=O)NCCCOc2ccc(Cl)cc2Cl)N1
",2.1571,0.7878833435420001,2.549360772185949
"CCCCC[C@H](C)NC(=O)[C@@H]1CC(=O)N(C2CC2)C1
",2.0823,0.7203050412109999,2.8508709766866516
"Cc1ccccc1-n1ncc(C(=O)Cl)c1C
",2.8681400000000004,0.7435968895980001,2.104764209614066
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC1(c2ccccc2)CCC1
",2.08562,0.7329381329269999,2.67434863023372
"COc1ccc(Br)cc1CNc1ccc(-n2cncn2)cc1
",3.6505,0.735669869337,2.052484895648295
"CC[C@@H](C)C[NH+](CC)Cc1ccc(C[NH3+])o1
",0.4724,0.711785115978,5.302764268596537
"COc1cc(F)cc(C/[NH+]=C(/N)Nc2ccc(OC)c(OC)c2)c1
",0.8589,0.547737236735,2.8261740209819823
"CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1F
",2.0167,0.835245016056,2.564676208968139
"CSc1nc2nc(C)c3c(=O)n(C[C@H]4CCCO4)ccc3n2n1
",1.64852,0.685196844382,3.2720778089281577
"CCOC(=O)c1c(C)oc2ncnc(Nc3cccc(OC)c3)c12
",3.46012,0.7026141693369999,2.2831183243520097
"CC[C@@H](C)n1ncc(C(=O)NC2CC[NH+](CC(N)=O)CC2)c1C1CC1
",-0.0061,0.6656633252849999,4.266133571310048
"Cc1nnc2ccc(N3CCN(Cc4cnc(-c5cccs5)s4)CC3)nn12
",2.93992,0.5228323999610001,2.6623886541457136
"CC(=O)CNC(=O)[C@H](C)Sc1ccccn1
",1.2674,0.79384384184,2.620348399414546
"CC(C)(CNC(=O)NCCc1ccc2c(c1)OCO2)N1CCOCC1
",1.3678,0.82029750698,2.4126146977151053
"CS(=O)(=O)c1ccc(CC(=O)Nc2ccccc2C2[NH+]=c3ccccc3=[NH+]2)cc1
",-1.6159,0.503795642884,3.280218396961448
"Cc1ccccc1COc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1Cl
",5.28989,0.476242662433,2.7554949071796884
"CCOc1ccc([C@@H](C)NC(=O)Nc2ccncc2)cc1OCC
",3.7617,0.7871986782829999,2.407681576266844
"CCCN(CC)S(=O)(=O)c1ccc(C(=O)[O-])o1
",0.0637,0.741021664596,2.9550511972251705
"Cc1nc(CN2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)cs1
",2.45952,0.70280367692,2.3745697728644704
"CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C)n2)c1
",2.24894,0.880242690994,2.053489223523284
"Cc1cc(C)c(NC(=O)CNc2ccc(-c3nnnn3C3CC3)cc2)c(Cl)c1
",3.99584,0.634349332725,2.3457719068827205
"Cc1ccoc1C(=O)NC[C@@H](C)N1CCOCC1
",1.03852,0.88153845901,2.802212614558332
"C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1CCCO1
",2.345,0.701073667525,3.6446360383937253
"Cc1nc(C2CC[NH2+]CC2)cc(N(C)CCN2CCCCC2=O)n1
",0.67452,0.876152074831,3.6249619009799847
"COc1cc(N2C[C@H](c3ccc(F)cc3)O[C@H](C)C2)ccc1[N+](=O)[O-]
",3.7089,0.60620018812,2.9950503361181533
"CC(=O)N1CC[C@H]([NH2+][C@@H](Cc2ccccc2)C2CCCCC2)C1
",2.3622,0.890401074797,3.744883553905996
"CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12
",3.841,0.427703658634,2.52806231453758
"Cc1ccoc1[C@H]([NH3+])[C@@H](C)c1ccncc1
",2.06972,0.859008683786,3.923568674190943
"CC[C@@]1(c2ccc(NC(=O)CCc3cccc(F)c3)cc2)CCC(=O)NC1=O
",3.4814,0.73479493191,2.7477164578410287
"CC[C@H](C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
",2.9752,0.7406761071789999,2.6404911449755293
"O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)[C@H]2C=C[C@H]([C@@H]3C=CN=N3)O2)CC1
",2.1327,0.617669660955,4.201686534961033
"Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C
",2.56632,0.7911151789480001,2.096436517489014
"O=C(NCC#CCOc1cccc2cccnc12)c1cc(-c2ccc(F)cc2)n[nH]1
",3.5762,0.4898017378600001,2.5519458858850435
"CC1CC[NH+]([C@H](CNC(=O)COc2ccc(Br)cc2)c2cccs2)CC1
",3.0617,0.689951299272,3.7546833296137887
"CCN(CC(N)=S)Cc1nc(C)cs1
",1.55952,0.78525327904,2.605226739538292
"Nc1ccc2c(c1)C(=O)N(CCC(=O)[O-])C2
",-0.6354,0.714368669922,2.8581649089147665
"CC[C@H]1CO[C@H](C)CN1C(=O)c1n[nH]c(C2CC2)n1
",1.3216,0.903464262513,3.680341653252468
"Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc2c(c1)OCO2
",4.42414,0.223408414622,2.416681534962919
"O=C1NC[C@H]2CN(Cc3ccc(F)cc3OC(F)(F)F)CCN2C1=O
",0.8669,0.651074183899,3.1690185211428226
"c1cc2c(cc1-c1n[nH]cc1C[NH+](CC1CC1)CC1CC1)OCCO2
",2.0528,0.814798592093,3.72637220561816
"CC(C)(C)c1nc(O)c2nnn(C3CCN(C(=O)c4c(F)cccc4F)CC3)c2n1
",2.9799,0.6830614954440001,2.8263820957595063
"CNc1c(N/C(O)=[NH+]/Cc2ccc(F)cc2)c(=O)oc2ccccc12
",1.5805,0.33140038746100003,3.075622850477835
"O=C1c2cccc3cccc(c23)N1Cc1nc(-c2ccsc2)no1
",4.1117,0.544550085168,2.3509121105989017
"CCCN(C)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",2.9383,0.804480062792,2.3045323566959066
"CCn1ncc(Br)c1C(=O)Nc1cnn(Cc2ccc(C)cc2)c1
",3.47102,0.71229392668,2.3055511297818736
"CCc1nn(CC(=O)N[C@@H]2CCCC[C@H]2C)c(=O)c2cc3sc(C)cc3n12
",3.27642,0.735594985309,3.4471464845672704
"Cc1nnc(CNC(=O)COc2cc(Cl)cc(Cl)c2)n1C
",2.12552,0.915754733127,2.2458953445701013
"COc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3noc(C)c23)cc1
",3.2885,0.5362500128190001,2.3510990831242005
"Cc1ccc(-c2ncco2)cc1NC(=O)NC[C@H](C(C)C)N1CCOCC1
",3.12832,0.803580718271,2.9619638978922467
"Cc1ncsc1[C@H](C)[NH2+]C[C@@]1(C)CCCO1
",1.64502,0.877538853029,4.750184058806326
"O=C(C[NH+]1CCC[C@H]1c1cccc(F)c1)NC1CCOCC1
",0.8407,0.879289910809,4.175811200260136
"COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1
",2.43802,0.848268053923,2.497944619801915
"Cc1nnc(NCCNc2ncccc2C(F)(F)F)c(C#N)c1C
",2.90292,0.809843393478,2.6604663704235847
"COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1OC
",5.2556400000000005,0.378244367003,2.279466851849733
"Cc1ccc(-c2noc(COc3ccc(Cl)cc3)n2)s1
",4.33892,0.6891070152500001,2.0869306495028432
"C[C@@H]([NH2+][C@H]1CCN(c2ccccn2)C1)c1ccccc1OC(F)F
",2.5863,0.8806271069280001,3.8070281198894818
"CC[C@H]1CCCCN1C(=O)N[C@H]1CC(=O)N(C2CC2)C1
",1.7238,0.861646163093,3.0979174777505314
"CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1
",0.794,0.791701109813,1.9205593367557332
"COC(=O)[C@H](CNC(=O)c1ccc(C)s1)Oc1ccc(F)cc1
",2.54602,0.821419286426,2.6507974112008843
"CCN(Cc1cn(-c2ccccc2)nc1-c1cccnc1)C[C@@H](C)C#N
",3.915880000000001,0.62951125952,2.862682714229173
"CCc1n[nH]c(=S)n1CCNC(=O)Nc1ccnn1C1CCCCC1
",3.0264900000000003,0.680406031971,2.7022358515612566
"CCOC(=O)C1(C)CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)CC1
",1.8199,0.751779261339,3.00129399347048
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](S(=O)(=O)CC(C)C)CC2
",1.3638,0.922047166417,3.858199071157124
"COc1ccccc1CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
",4.4292,0.569837352057,2.5300206033895165
"C[C@H](c1ccco1)N(C(=O)c1cc2ccccc2o1)c1ccccn1
",4.8288,0.513457576543,2.8739155294353047
"N#Cc1ccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1
",1.92138,0.638959471355,3.24300992965574
"C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2ccc(F)cc2F)CC1
",3.4517800000000003,0.843961003045,2.8327614065368643
"Cc1ccc2cccc(C(=O)N[C@@H](c3n[nH]c(C)n3)C(C)C)c2n1
",3.0968400000000003,0.762892083614,3.0056017761722926
"CC1(C)CCC[C@H]([NH2+]CCCC(=O)NC2CC2)C1
",1.5774,0.6998941775309999,3.9626981892189663
"CC(=O)OC1CC[NH+](Cc2ccc(N3CCCCCC3)cc2)CC1
",2.1774,0.8616004361059999,3.2311521446493594
"COc1ccc(CCC(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1
",3.5016800000000003,0.774602113209,2.025136551248611
"O=C1CCCN1c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccs2)cc1
",4.3275,0.5351693968460001,2.3587699378250573
"CC[NH+](CC)C[C@H]1CCN(C(=O)CNC(=O)c2ccc(F)cc2F)C1
",0.4678,0.763353743043,3.5640051432164017
"O=S1(=O)N[C@@H](C2CC[NH+](Cc3c[nH]c4ccccc34)CC2)Nc2ccccc21
",1.6929,0.547557975929,4.1481381953193575
"COC(=O)Cc1c(C)c2ccc(OCC(N)=O)cc2oc1=O
",0.68102,0.653832149185,2.218507203340602
"COc1ccc([C@@H](C)NC(=O)c2ccc(CSC)cc2)cc1OC
",4.0578,0.791944564817,2.280858951832455
"CC(C)NC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
",3.0121,0.917937910338,2.3315129417626927
"C=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(OC)ccc21
",3.8206,0.539947162676,2.531808383059687
"C/C=C/C=N/NC(=O)N/N=C/C=C/C
",1.4094,0.520772469006,3.4503977454554526
"C=CCn1ccc2c(OCC(=O)Nc3cccc(F)c3)cccc2c1=O
",3.3441,0.679545139975,2.161696433330606
"CC(C)CCO/N=C(/N)[C@@H]1CCOC1
",1.3578,0.318763606993,3.3872440116410822
"C/C(=N/NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1
",3.562,0.664373926632,1.7913009867946208
"CC(=O)N1CCc2cccc(NC(=O)C3CC3)c21
",1.9441,0.8688953171480001,2.123989887530376
"COc1ccc(-n2c(SCC[NH+]3CCCCC3)nc3ccccc3c2=O)cc1
",2.5552,0.5128976280390001,3.1014371881898666
"CSc1ncc(CNC(=O)CC2CC[NH+](C(C)C)CC2)n1C
",0.8516,0.7746420046,3.8392527392800737
"CCN(CC)C(=O)c1ccccc1NC(=O)Cc1ccc(OC)cc1
",3.3584,0.8248471218260001,1.7644973900227967
"O=c1cc(-c2ccccc2)c2c(O)cccc2o1
",3.1656,0.652962568216,1.9339393904889557
"COc1cc(NC(=O)Cn2cnc3c(sc4ncccc43)c2=O)cc(OC)c1
",2.6621,0.5551416281580001,2.3737358138934312
"O=C(c1ccncc1)N1CCn2cccc2[C@@H]1c1ccccc1
",3.1285,0.7196284137469999,2.59657406561265
"CN(Cc1ccco1)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21
",2.8934,0.8672189021979999,3.2064611740031044
"C[C@H](CCC(=O)[O-])NC(=O)c1ccc(C[NH3+])o1
",-1.3301,0.677750452194,3.912809452091018
"Cc1ccc(C(=O)NCC(=O)NCc2ccco2)c(O)c1C
",1.64824,0.789421577045,2.103389939784486
"CCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](C)Cc2ccc(O)cc2)c1
",3.80182,0.615804648609,2.412859483459941
"CC[C@H](CSC)N(C)c1ccc2nnc(-c3ccccc3F)n2n1
",3.5082,0.668539094105,3.2455937934614125
"CCOC(=O)[C@@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)CNc1nccs1
",-1.56648,0.574697197901,3.9877417393820247
"CC1(C)CC(NC(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)CC(C)(C)[NH2+]1
",1.1426,0.717701925178,3.0387056465607643
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCCc1ccc2c(c1)OCO2
",0.93512,0.704700807834,2.610860239634743
"O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCc1cccs1
",3.0444,0.8791778035,2.357051533087008
"CCc1cc(C(=O)N[C@H](C)c2ccccc2)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1
",5.4904,0.42904196491,2.844569631573957
"C=CCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1
",3.80082,0.620042357235,2.1712397969970123
"CCN(C)c1ccc(/C=C2/C(=O)N(c3cccc4ccccc34)C(=O)N=C2[O-])cc1
",3.6049,0.613521371607,2.8444622680323093
"CC(=O)Nc1ccc(OC(=O)c2nc(C3CC3)n3ccccc23)cc1
",3.3893,0.574311148741,2.2572098493944104
"O=C(NCC(F)(F)F)C1CC[NH+](Cc2nc3ccccc3o2)CC1
",1.3012,0.890610875806,3.5137502248044976
"O=C(NC[C@H]1Cc2cccc(-c3cnccn3)c2O1)[C@H]1C[C@@H]2C=C[C@H]1C2
",2.7755,0.859008076326,4.530259944060238
"Cc1nnc(SCc2ccnc(Cl)c2)n1CC(N)=O
",1.41252,0.67282042839,2.5000059827117465
"O=C(C1CCC1)N1CCCC[C@H]1[C@@H]1CCCC[C@H]1O
",2.7187,0.82972367876,3.1371909827991318
"O=C(CN1CCCc2c1cccc2[N+](=O)[O-])N[C@H]1CCOc2ccccc21
",2.9874,0.656596618881,2.894659210272172
"CCc1nn(C)cc1CNC(=O)[C@H](C)NS(=O)(=O)c1cnn(C)c1
",-0.3008,0.733911498401,3.1437235672170694
"C[C@H](CCCCl)[NH2+]Cc1ccc(Cl)cc1Cl
",3.4643,0.752566504958,3.8299987490648935
"Cc1n[nH]c(C)c1NC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl
",3.56124,0.8886509935299999,3.1912422808132406
"COc1ccccc1C[C@H]1CCCN1Cn1c2c(sc1=O)C[C@@H](C)CC2
",3.7078,0.779997683993,3.4056133806139623
"COCCN(C(=O)c1cc(Cl)c(Cl)n1C)c1ccncc1
",3.0201,0.838438519359,2.575617625737209
"C[C@@H](NC(=O)NCC[S@](C)=O)c1ccc(F)cc1Cl
",2.2178,0.878471846942,3.127446698928213
"Cc1ncc([C@H](C)[NH2+]CC2(NC(=O)OC(C)(C)C)CCCCC2)s1
",3.30352,0.837443797783,3.95773307770658
"C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
",-0.3306,0.740281023138,4.267725641743486
"CC(C)c1ccc(/C=N/NC(=O)COc2ccccc2)cc1
",3.3391,0.644277911864,1.7784486319120332
"CC(=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)c1
",3.2947,0.5117962045750001,1.9692412957077785
"Cc1cc(NC(=O)CSCC(=O)N2CCN(c3ccccc3Cl)CC2)no1
",2.65692,0.7882679161139999,2.2415051826172423
"CC(C)(C)c1nnnn1Cc1sccc1Br
",2.8429,0.850343824754,2.786407216607074
"CCC[C@]1(C(=O)[O-])CCN(c2cncc(C(=O)OC)n2)C1
",0.0097,0.725371127308,3.5069705640305724
"C[C@@H](c1ccncc1)N(C)Cc1ccc(S(=O)(=O)C(F)F)cc1
",3.2709,0.7962749043809999,2.716878008728358
"COCCn1/c(=N\C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(NC(C)=O)ccc21
",1.5490000000000002,0.7186891459229999,3.070354490126503
"CN1CC[NH+](C)C[C@H]1CNC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1
",0.521,0.7133732631919999,3.844705703300174
"Cc1cc(C)cc(CCNC(=O)c2cnc3sc(C)cn3c2=O)c1
",2.65376,0.790499516165,2.4399489922793407
"C[C@@H](O/N=C(/N)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1
",2.8835,0.378935160811,2.9757936131239617
"Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1C(N)=O
",1.7147,0.866912502176,2.2347915488825567
"Cc1cccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)c1
",3.49402,0.480174260161,2.1728055876176477
"CC(C)CN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1nc2ccccc2s1
",4.3439,0.400837647394,2.4535734588471527
"Fc1cc([C@H]2OCC[C@H]2Nc2nnnn2-c2ccccc2)ccc1Cl
",3.3969,0.757765824428,3.3157892010887986
"C[C@H]1[C@H]2C[C@H]([C@H](S(=O)(=O)[O-])C2=O)C1(C)C
",0.7813,0.635269807538,5.292739234581419
"CC[C@@H](NC(=O)N[C@H](C)C1CCCCC1)C(=O)N1CCOCC1
",1.8918,0.815803487307,3.017873107911118
"CC[NH2+][C@@H](CSc1ccccc1F)Cc1nc(C)c(C)s1
",3.18574,0.780832688954,3.81328697818334
"CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
",0.3953,0.796041910124,2.3601009035375284
"O=C(c1cc(N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-])N1CCCC1
",4.8245,0.413581697144,2.3602867805254744
"COCCCC[NH+]1CCC[C@H]1c1ccccc1Cl
",2.4864,0.7822220034790001,4.242708465071211
"N#Cc1ccc(OC(=O)N2CCOCC2)cc1
",1.3892799999999998,0.741372515078,1.96079028670712
"COCC(=O)NC[C@H](O)c1ccccc1Cl
",1.136,0.825845500208,2.3631340637502074
"CSC[C@@H](C)C(=O)Nc1c[nH]cc(Br)c1=O
",2.075,0.8988933066529999,3.517368183119212
"C[C@H]1CCC[NH+]1CC(=O)NC[C@@H]1CCC[NH+](Cc2cccs2)C1
",-0.2736,0.679329924808,5.6974778042358745
"O=C1NC(=S)NC(=O)C1=CNc1ccccc1C(F)(F)F
",1.5321,0.443847944357,2.5554776285293372
"CCCN1CCC([NH+]2CCC[C@H](CCC(=O)NC3CC3)C2)CC1
",1.2145,0.7482240431630001,4.2141349368514085
"CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)c(C)c1
",3.40334,0.8960374370290001,2.1745422060763087
"O=c1cc[nH]c(-c2ccc(F)cc2[O-])c1
",1.2546,0.7685544651909999,3.1001682836390825
"Cc1nc(CSc2nnc(C3CC3)n2C)oc1C
",2.58964,0.792343181567,2.5925354259919158
"CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc(F)cc2Cl)cc1
",3.5915,0.624656734586,1.9626803355629217
"CCOc1ccc(O[C@@H](C)C(=O)Nc2ccccc2CC)cc1
",4.0537,0.807868863491,2.12299337643757
"C[C@@H](CCc1ccccc1)NC(=O)c1n[nH]c(=O)c2ccccc12
",2.6742,0.755437318362,2.38533119263513
"NC(=O)NN=C1CCCCCCC[C@@H]2C[C@H]12
",2.3911,0.658692231737,3.755705390595249
"Cc1ccc(-c2csc(NC(=O)c3ccc[n+]([O-])c3)n2)c(C)c1
",3.31264,0.582644821594,2.3867082936838937
"Cc1ccsc1[C@H](O)CNC(=O)Nc1ccc(F)cc1
",3.05072,0.802033639936,2.5713380970800266
"Cc1cc(=O)n(CC(=O)N2CCCc3ccccc32)c(Nc2cccc(F)c2)n1
",3.41382,0.723956978772,2.378750371011492
"O=C([O-])CCOc1cccc(/C=C2/CCn3c2nc2cc(Cl)ccc2c3=O)c1
",2.513,0.66146095596,2.7711861985088184
"O=C(CC[C@@H]1CCCO1)N1CCSc2ccc(Cl)cc21
",3.7379,0.826952802267,2.884570325196737
"C[C@H](NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C12CC3CC(CC(C3)C1)C2
",3.5541,0.755024600204,4.3790375349255655
"CCO[C@H]1C[C@@H](NC(=O)N2CCOC[C@@H]2CC)C12CCC2
",2.1545,0.8676156032760001,4.26367747465048
"CCC(CC)n1nccc1C(=O)N[C@@H](CO)c1ccco1
",2.3006,0.821307149651,3.2141193119512685
"CCOc1ccc(SCC(=O)N(C)CCC#N)cc1
",2.54948,0.717865482556,2.100782180099264
"CN(CCOc1ccc(F)cc1)C(=O)NCc1ccc(F)cc1
",3.1852,0.875057021875,1.8180872285951362
"O=C(COc1nc2ccccc2s1)N1CCc2ccccc2C1
",3.26,0.7303440098720001,2.1535961078154617
"COc1cc(C)cc(C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)c1
",1.4756200000000002,0.8464038733,3.341357129607478
"C[NH+](C)[C@H]1CCN(c2nc(Cl)ncc2Br)C1
",0.6157,0.828365450804,4.389238609204753
"Nc1ccccc1[S@](=O)Cc1cccc(O)c1
",2.2822,0.819375322398,2.7465215758368373
"C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1nc(-c3ccccc3Cl)cs1)CS2
",3.856,0.8323257903300001,3.2354563970994263
"COc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)c([N+](=O)[O-])cc1OC
",3.755,0.368749455762,2.4629889613308467
"COc1cc(C[NH+]2CC[C@@H](NC(=O)c3ccccc3C#N)C2)cc(OC)c1
",1.16268,0.8146950086849999,3.920555191649664
"CSCC(=O)NNC(=O)NCC(C)(C)[NH+](C)C
",-1.3971,0.48773587678,3.6872679804419546
"CC(C)[C@@H](CNC(=O)C(=O)Nc1cccc(F)c1F)N1CCOCC1
",1.3763,0.791502472467,2.7884820662933247
"COc1cc(Br)c(OC)c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1
",0.8208,0.810181465796,3.08068434317339
"CSCc1ccc(C(=O)Nc2n[nH]c(-c3ccco3)n2)cc1
",3.18,0.744473037332,2.3476070110329115
"CN(C)C(=O)Cc1nc(CSc2nncs2)cs1
",1.9176,0.7942845291060001,2.7632335255394267
"C=CCn1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)cn1
",2.30788,0.844090985954,3.7028505602240624
"CCOC(=O)[C@@]1(O)C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2
",2.1664,0.471639340224,4.241259908424777
"CCN1CCN(C(=O)CCCCCNC(C)=O)c2ccccc21
",2.556,0.7848416977179999,2.2151437966424723
"C[C@H](CNC(=O)N1CCO[C@@H](C#N)C1)Oc1ccccc1
",1.38788,0.918207435369,3.2620215115824704
"CCOC(=O)c1ccc(-c2cc(F)cc(C(=O)[O-])c2)cc1
",2.0329,0.810833679073,2.219905158893708
"O=C(Nc1onc2c1CCCC2)[C@H]1CCCN1S(=O)(=O)c1cccs1
",2.4067,0.878059453013,3.1221485378652325
"Cc1ccccc1S(=O)(=O)[C@@H](C)C(=O)N1CCCCC1
",2.16972,0.8612901849700001,2.5163908942828255
"COCCCNC(=O)Nc1cccc(C(=O)N2CCCC2)c1
",2.0806,0.793925238343,1.80355852202192
"COc1ccccc1N/C(=N\C(=O)c1ccc(C)cc1)NCc1ccccn1
",3.79672,0.5089208144089999,2.2174742113293284
"N#Cc1c(F)cccc1NCCNc1nc2ccccc2s1
",3.831080000000001,0.681019040625,2.2164969148790643
"C[NH2+][C@@H](Cc1nc([C@H](C)OC)no1)C1CC1
",0.2913,0.7747218922650001,4.603429653211919
"CC(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C)c2C)c1
",3.30154,0.664287935859,1.7578230137802286
"Cc1ccc(C)c2sc(N3CCN(C(=O)c4cnccn4)CC3)nc12
",2.66554,0.706005291711,2.366468543868949
"COc1ccccc1CNC(=O)CS(=O)(=O)Cc1c(C)nn(C)c1Cl
",1.62172,0.788440834701,2.397893770113294
"Cn1cc(C#N)cc1C(=O)NCc1ccc[nH+]c1N1CCC(C(N)=O)CC1
",0.34258,0.809947555592,3.460566042809681
"Cc1nc(CCNC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cs1
",2.24702,0.753807935545,3.794975925986684
"Brc1ccc(-n2nccc2-c2ccncc2)cc1
",3.6968,0.702291028912,2.052204685788721
"Cc1cc2ccccc2n1CCCNC(=O)Cn1cnc2ccccc21
",3.50592,0.531009551246,2.155068153431273
"C[C@@H]1OCC[C@@H]1[C@H](O)Cc1ccc(C(F)(F)F)cc1
",3.0338,0.907504751386,3.442581416724182
"Cc1c(Br)c(C(=O)NNC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)nn1C
",2.42462,0.523710285449,3.567984376351012
"CC(C)c1noc(CCCC(=O)N[C@H]2CCS(=O)(=O)C2)n1
",0.8190000000000001,0.846877946593,2.9752830308740736
"O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1ccco1
",2.7252,0.926680806334,2.36216975917187
"CCOC(=O)Cc1n[nH]c(-c2ccco2)n1
",1.1703,0.7933373656899999,2.568230415147664
"CC[C@H]1CCc2nc(NC(=O)[C@H]3CC(=O)N(CC)C3)sc2C1
",2.4649,0.925839407697,3.252649809131104
"COc1ccc(Nc2ncnc(Nc3cc(C)ccn3)c2N)cc1
",3.25802,0.65206527487,2.1550983558294843
"Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nc2ccccc2c1=O
",3.8529,0.470907813763,2.1949945269111826
"O=C([C@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCc2[nH]ncc2C1
",1.8693,0.921056634095,3.3651060039160514
"CCc1cnc(C[NH+](C)Cc2c(CC)nn(C)c2CC)s1
",1.7787,0.852243658603,4.309548548115455
"CC(C)CC(C)(C)CNC(=O)CNC(=O)c1cccs1
",2.6664,0.80933311908,2.347390154365796
"CCCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(OC)ccc21
",3.3887,0.6782126257800001,2.9004479676686223
"C[NH+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccco1
",1.4977,0.7369575633869999,3.3231683078897136
"COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
",2.4624,0.909072713256,2.808276126967087
"COC(C)(C)c1noc(-c2cc(Br)cn2C(C)C)n1
",3.763,0.832147991937,3.212215459361621
"COc1cccc2sc(NC(=O)OCC(F)(F)F)nc12
",3.4157,0.924498518509,2.264145445741088
"Cc1ccc(C(=O)NC[C@H](c2cccnc2)N2CCOCC2)c(F)c1
",2.33242,0.906442435241,2.5921773840190774
"COc1ccc([C@H](O)[C@H](C)NC(=O)c2ccc(Cl)c(OC)c2)cc1
",3.2091,0.827222266412,2.6181832126228386
"COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1
",3.48132,0.355398118844,2.242688305212704
"CCC[C@H]1c2ccc(C)n2CCN1C(=O)Nc1ccccc1CC
",4.74782,0.827058680107,2.891244245950101
"Cn1c(SCc2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1
",4.2733,0.6128364295709999,2.743088342923187
"Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3cccc4cn[nH]c34)C2)nc1
",1.69992,0.675713671164,4.154846570897363
"Cc1cc(C(=O)NNC(=O)NCCCSc2ccc(F)cc2)c(C)o1
",3.16194,0.4112627986420001,2.3270685988140047
"Cc1ccnc(Sc2cccc(F)c2C[NH3+])n1
",1.81722,0.8511566283390001,3.0176338895328634
"O=C1C[NH+](C2CCCC2)C[C@H](OCc2ccccn2)CN1C1CCCCC1
",1.9692,0.864306644079,4.145915776065246
"CC[NH2+]Cc1ccc(OCc2cccnc2C#N)cn1
",1.01058,0.8607927515070001,3.2689935142243285
"CCCNC(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1
",3.863,0.7154614384119999,1.9499686487134775
"C[C@@H](C(=O)Nc1cccc2ccccc12)[NH+]1CCNC(=O)C1
",0.1815,0.776112658443,3.876324215370025
"Cc1nn(Cc2ccc(C(=O)[O-])o2)c(C)c1C
",0.81316,0.7988792116060001,2.8372528694659733
"Clc1ccccc1[C@H]1C[NH2+]CC[C@H]1c1ccccc1Br
",3.937,0.815338304596,3.8011306361438617
"O=C(NCC(C1CC1)C1CC1)N[C@H](c1ccc(Cl)cc1)c1ncon1
",3.5478,0.7720897794120001,3.276070883477366
"CC(C)[C@@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1ccc(F)c(F)c1F
",3.6008,0.611127688331,3.1368322259348584
"CC(C)[NH2+]C[C@@H]1CCCO[C@@H]1c1cc(Cl)cs1
",2.841,0.8913459397969999,4.6419758191447045
"O=C1OC(c2ccc(Br)cc2)=N/C1=C\Nc1ccc(Br)cc1
",4.4685,0.56168403692,2.2736200604834598
"C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(C)cc3C)C(=O)N=C2[O-])cc1OC
",3.18584,0.5358052845260001,2.9073654136464384
"CCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3OC(F)F)cc2C1=O
",3.9364,0.70473154506,2.0859347635975745
"O=C([O-])c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1Br
",2.7666,0.719379945547,2.4052344113378936
"C=CCNC(=O)NC(=O)Cn1cnc2ccc(C)cc2c1=O
",0.71672,0.827587300112,2.266765475723957
"CC[C@](C)(C(=O)Cc1cccc(F)c1)N1CCOCC1
",2.4382,0.828669678122,2.9567828772998084
"CC(C)=CC(=O)Nc1c(F)cccc1Br
",3.4929,0.8018684948289999,2.2658704264962233
"CC[C@@H](C)C(=O)Nc1cccc(C[NH2+][C@@H]2CCCOc3ccc(C)cc32)c1
",3.95692,0.784140490897,3.689180566275037
"OC1(C[C@H]2C[C@@H](c3ccccc3)NO2)CC[NH+](Cc2ccc([C@@H]3C=CN=N3)o2)CC1
",2.6349,0.682657543794,5.336006881577774
"COc1ccc(C)cc1NC(=O)CSc1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1
",3.99012,0.401581656363,2.2924693854790887
"Cc1nn(C)c(Nc2cnn(CC(=O)NC3CCCC3)c2)c1[N+](=O)[O-]
",1.63562,0.610392383155,2.6490391482645546
"COC(=O)c1cccc(CCNC(=O)N[C@@H]2CCc3c(O)cccc32)c1
",2.708,0.717311128581,2.6202627059131647
"Cc1ccc(C(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1
",2.38882,0.465332434328,2.1991401993873456
"C[C@H]([NH2+][C@H](C)CCc1ccccc1)c1ccc(F)cn1
",2.8664,0.854838455649,3.636319314072103
"CC(C)NC(=O)COC(=O)c1cc(-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1
",1.5911,0.73807834567,2.8875123907299507
"O=C(NCCc1ccc(-c2ccccc2)cc1)c1cnc2cc(-c3ccccc3)[nH]n2c1=O
",4.3291,0.400140426019,2.3080646774361835
"C[C@H](Sc1ncnc2ccsc12)C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1
",2.1455,0.494322505432,4.308151383131461
"CC(C)C[NH2+]C[C@@H](c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
",2.0777,0.871575387177,4.125396922723055
"CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc2c1=O
",4.4466,0.374586202635,2.84903493517604
"N#Cc1ccc(NC(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc1
",3.5948800000000003,0.860068716017,2.105695784323228
"C[C@@H]1C[C@@H]1C(=O)N1CCN(CN2CCCCC2=O)CC1
",0.7566,0.778660145324,3.0268669282999814
"CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(Cl)cc1Cl
",0.6162,0.874389158732,2.768174126417525
"Cc1ccc(NC(=S)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1C
",4.75614,0.615405366152,2.667211944998403
"Cc1ccc(Oc2cccc(NC(=O)Cc3noc4ccccc34)c2)nn1
",3.89972,0.561326216934,2.3112426122761907
"Cc1cc(NC(=O)c2cn(C)nc2C(C)(C)C)cnc1Cl
",3.32672,0.8501805327390001,2.5356345544981043
"CCCCCNC(=O)C1CCN(C(=O)N[C@H](C)c2ccc(C#N)cc2)CC1
",3.3472800000000005,0.7085173598710001,2.5369853080610247
"COC(=O)CCN(C(=O)C=C(C)C)c1nc2ccccc2o1
",2.6901,0.6242508986559999,2.6053584139332884
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)CNc2ccccc2Cl)cc1
",3.9189,0.6779416023270001,2.2090182631399564
"C#CCOc1ccccc1C[NH+]1CCC(NC(=O)c2cc(C)oc2C)CC1
",1.88574,0.771694945072,3.5101275602396185
"O=C(N[C@H]1C[C@H]1C1CCCCC1)N1CCC(OC[C@@H]2CCCCO2)CC1
",3.7149,0.7861065728959999,3.5339553116220577
"CCOC(=O)CN(C(=O)N(C)CC)C1CC1
",1.0856,0.6704671082270001,2.452474848974706
"CCOC(=O)c1ccc(CNc2ccc(C)cc2)o1
",3.3768199999999995,0.820107524827,1.8502233024988757
"Cc1cc(C)c(S(=O)(=O)NCc2cc(-c3ccncc3)n(C3CCCC3)n2)c(C)c1
",4.46396,0.606140176997,2.596480910566246
"C[C@H]1C[NH2+]C[C@@H](C)N1C(=O)Cc1ccc(F)c(F)c1
",0.6899,0.8572736033380001,4.0159076630771855
"O=Cc1sc(Oc2ccccc2)nc1Cl
",3.4013,0.755580681215,2.438664066925563
"Cc1ccc(Cc2sc(NC(=O)C[C@H]3CCCO3)nc2C)cc1
",3.85834,0.876680299625,2.66617641032676
"O=C(Cn1cc(C2CC2)nn1)NC1c2ccccc2Oc2ccccc21
",3.167,0.776611102543,2.570095683795646
"O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(Br)cc1
",3.9994,0.476128053414,2.214717411097613
"O=C(NC1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN1C(=O)c1ccco1
",1.3804,0.8457079746539999,3.905426890595745
"CC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)[C@](C)(N)C(F)(F)F
",-0.3039,0.799853348032,4.605809893055541
"CSc1cccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[NH+]2CCc3ccccc3C2)c1
",2.1842,0.400483373826,4.073813245586372
"CCC[NH+](C[C@@H]1CCCC(C)(C)[C@@H]1[NH2+]C)C(C)C
",1.0778,0.719063359184,5.6373831062921695
"C[C@H]1CCCN(C(=O)c2ccc(OCC(F)F)nc2)C1
",2.5976,0.850882303941,2.747948261915191
"Cc1nn(CC(C)C)c(Cl)c1CN1CCOC[C@H]1C#N
",2.2253,0.857013908295,3.3980334117653417
"COC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(-c2nc(C)no2)cc1
",2.99132,0.765500141355,3.3010581776028136
"CSC[C@@H](C)[NH2+]Cc1cccc2c1OCO2
",1.2302,0.8505763101360001,3.9984140880737113
"O=C1CN(C(=O)C2CCC(Cn3cnnn3)CC2)CCN1
",-0.5621,0.8386279856380001,2.6919818297638223
"N#Cc1ccc(C(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc1
",4.84388,0.706039450841,2.545756123781341
"O=C(CC[NH2+][C@@H]1CCOC2(CCCCC2)C1)NC1CC1
",1.1004,0.803139341185,4.434041831129361
"CCc1ncnc(N2CCC[C@@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)c1F
",1.3102,0.8021662053899999,4.127380527948137
"CC(C)Oc1ccc(F)cc1NC(=O)C(=O)N1CCN(c2ccccc2)CC1
",2.9002,0.815670740081,2.0742891415467923
"Cc1ccccc1CCNC(=O)C[S@](=O)C1CCCCC1
",2.73512,0.873691547781,2.8141613067361426
"CSCC[C@H]1NC(=S)N([C@@H](C)c2ccccc2Cl)C1=O
",3.2394,0.827677088127,3.4169804697585224
"COC(=O)[C@H](C)N(C(=O)CCC1CCCC1)[C@@H]1CCS(=O)(=O)C1
",1.534,0.688528472514,3.311903268519739
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1
",3.76682,0.800346860362,3.0793433354717408
"COC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3cc(OC)ccc3s2)cc1
",4.5315,0.40609841361,2.2295248377471366
"CCc1cccc(CC)c1NC(=O)COc1ccc(S(C)(=O)=O)cc1
",3.2324,0.8087789446789999,1.9251689619291523
"CCN(CC)C(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
",2.6724,0.711552587253,2.8588960605347746
"CCOc1cc(F)ccc1N[C@@H]1CSCCC1(C)C
",4.168,0.861039746465,3.2132655122668075
"CC[C@H](C)NC(=O)COc1ccc(F)cc1
",2.1192,0.8363532411939999,2.00941203577818
"CCN(CC1CC1)c1cc2c(cc1Cl)[C@@H]([NH2+]C)C(=O)N2
",1.7627,0.8757589109,3.9997343907863208
"Cc1nc(CSCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)no1
",3.97472,0.635519405459,2.9660862041077163
"CCn1c(C)cc(C(=O)Nc2cccc(OCCn3cncn3)c2)c1C
",3.0476400000000003,0.7003113848129999,2.266343418777589
"Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N(Cc1ccco1)C[C@H]1CCCO1
",2.7082200000000003,0.616229200155,3.0610778192210564
"CCCC(=O)NC[C@H]1CCC[NH+](Cc2cc(C)ccc2O)C1
",1.41182,0.751976005986,4.1047331838209296
"COc1cc([C@@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1
",3.67402,0.6153526249600001,3.2020163609519785
"CCc1ccc(N/C=C2/C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)cc1
",3.69628,0.646011077041,2.4692054641738816
"CC(C)c1csc([C@@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)n1
",3.5416,0.8311877145540001,3.2540912483370583
"O=c1[nH]ncc(NC2CCCCCCC2)c1Cl
",2.9481,0.846409718678,2.3095749020917338
"COCCCN1COc2ccc3c(c2C1)O/C(=C\c1c(F)cccc1Cl)C3=O
",4.2837,0.52789785752,2.7920558138934313
"C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1ccccc1OC(F)(F)F
",3.0259,0.775573640352,2.7850927686344638
"O=S(=O)(c1cc(F)ccc1F)N1CCN(C2CC2)C[C@H]1c1ccccc1
",3.1748,0.808826044604,2.696661538254462
"C[C@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(Cl)cc1Cl
",4.029,0.813754651763,2.436598360116479
"COc1cccc(-c2nn(C)cc2C[NH2+]C2CC2)c1
",1.3215,0.8886054185050001,3.18975663583221
"O=C(NC[C@@H]1Cc2ccccc2O1)Nc1cccc(Cn2ccnc2)c1
",3.0566,0.735923506824,2.6849107821612406
"Clc1ccc(-c2cnc(CSc3ncccn3)o2)cc1
",4.0773,0.516914385416,2.2125773338529773
"C=CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2
",4.9861,0.45006758986,3.4842614774562257
"C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1cccs1
",2.1157,0.853515119079,2.3668825453280604
"CC1(C)C[C@H]([NH2+]CCNS(=O)(=O)c2ccccc2)C(C)(C)O1
",0.8744,0.7736210387160001,3.8150702742599614
"COC(=O)[C@H]1CN(S(=O)(=O)c2c[nH]nc2N)C[C@@H]1C
",-0.5785,0.748023370245,3.8601444364847737
"CCCCC[C@@H](C)NC(=O)C(=O)Nc1cc(C)cc2cccnc12
",3.56672,0.613978222018,2.648635530477689
"CCCS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(I)s1
",3.5089,0.625281829589,2.441309003743065
"CCN(Cc1ccc(O)cc1)c1ccc(N)cc1
",3.0009,0.8018254356610001,1.8761973264444047
"Cc1cccn2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc12
",3.78822,0.558221505286,2.120857322784767
"CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(=O)C[C@H]2c1cccnc1
",5.2641,0.649106357437,3.0880458710347516
"Oc1ccc(CSc2ccccc2O)cc1
",3.3901,0.781172759346,1.833631752940306
"Cc1cccc2sc(OC3CCN(C(=O)/C=C/c4ccco4)CC3)nc12
",4.28092,0.618707079588,2.584707019828034
"CCOC(=O)c1nc2ccccc2nc1N1CCN(c2ccc(OC)cc2)CC1
",3.1417,0.609672695576,2.0966687676750717
"CCN1CC(=O)Nc2cc(C(=O)N(CC)[C@@H]3CCCC[C@@H]3C)ccc21
",3.5058,0.8895176113,3.346811874579692
"c1ccc(CN2CCN(c3ncnc4c3nc3n4CCCC3)CC2)cc1
",2.4848,0.7271149413,2.3045152882802284
"CCc1ccc(C(=O)c2ccc(OC)cc2)cc1
",3.4886,0.7476205773160001,1.4044452902453095
"O=C(Nc1nnc(C(F)(F)F)s1)C1CCN(C(=O)C2CC2)CC1
",2.144,0.91135903599,2.3445991136331745
"C[C@@H]1CC[C@H](CNC(=O)[C@]2(C)CCCO2)C[NH2+]1
",0.0336,0.7530714253190001,4.802973685217736
"CCN(C(=O)[C@H](C)Nc1ccc(F)c(NC(C)=O)c1)c1ccccc1
",3.6376,0.8197478317039999,2.5497482870291126
"C[C@@H](NC(=O)NNc1ccc(F)cc1)[C@H]1CCCO1
",2.0193,0.7349251908140001,2.9836860654440507
"C[C@@]12CC3CC(C(=O)N4CC[NH+](Cc5ccccc5)CC4)(C1)C[C@](C)(C3)C2
",2.9103,0.8655460187559999,5.842054139525932
"Cc1ccc(S(=O)(=O)CC(=O)N[C@H](CC(C)C)c2ccccc2)cc1
",3.67232,0.7980596022740001,2.4301456114438267
"CC(C)NC(=O)CC[NH2+]C[C@H]1CCCc2ccccc21
",1.5846,0.767704611464,3.5336828339221316
"COc1cccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccc(Cl)cc2)c1
",1.8691,0.711226640679,3.723658900015813
"CCC(=O)Nc1ccc(C)c(NC(=O)NCc2ccc3c(c2)CCC3)c1
",4.1539199999999985,0.7278179107189999,1.9941617139958847
"CCNc1ncc(Br)cc1C
",2.58432,0.817472674543,2.2002911055279992
"O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cccnc1
",3.3964,0.8877505611929999,1.8011866501438636
"CC/C=C(/C)C(=O)Nc1ccc(OC)c(OC(F)F)c1
",3.5914,0.792209546583,2.2746260518016936
"C[C@@H](NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1)c1cccc(Cl)c1
",5.279,0.361378133145,2.8853595009328625
"CCCCC(=O)Nc1nnc(SC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)s1
",-2.2317,0.39735627326,4.332958153249848
"CCOC(=O)c1s/c(=N/C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)n(C)c1C
",2.5672200000000003,0.614823904811,3.284235762645064
"C=C[C@@H](C)Oc1c(F)cc(C[C@@H](C)[NH3+])cc1F
",2.091,0.7918833985100001,4.05210216529855
"CO[C@H]1CCC[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3c(s2)CCc2c-3cnn2C)C1
",3.3594,0.71382439626,3.93773587749468
"Cc1csc(C[C@H]2CCC[C@@H]2[NH3+])n1
",1.40462,0.772765990379,4.214228846980332
"CCCNC(=O)C(=O)Nc1cccc(NC(=O)Nc2cccc3c2CCCC3)c1
",3.6741,0.566538109871,2.146620435886378
"C[NH+]1CCC[C@@H](CNn2cccc2)C1
",-0.0437,0.712424685931,5.216358795791782
"COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(F)c4)c3N)c(C)o2)c1OC
",3.28062,0.429498711906,2.5388365788968787
"COc1cc(NS(C)(=O)=O)c(OC)cc1Cl
",1.7287,0.907389655181,1.9059210028208595
"CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@@H]2c1cc([N+](=O)[O-])ccc1F
",5.636,0.511524799768,3.211501739842377
"Cc1nn(CC(=O)N[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21
",3.4451400000000003,0.613720731828,2.9334660475777077
"C[C@@H]1CCCN(C(=O)Nc2ccc(-c3csnn3)cc2)CC1
",3.859,0.885837743435,2.6279055146445782
"O=C(Cc1ccccc1Cl)Nc1ccc(C(=O)[O-])cc1
",1.8847,0.939643843144,2.055230630556272
"CCN(C(=O)CSc1nncn1C1CC1)[C@@H]1CCS(=O)(=O)C1
",0.7407,0.7197929787289999,3.1647595933015764
"CCC[NH2+][C@H](CSC1COC1)c1ccc2ccccc2c1
",2.9863,0.8421000659190001,3.836596376093016
"Cc1cc(CN[C@@H](C)C#N)cc(C)c1F
",2.44422,0.823848418872,3.0182946512617366
"O=C(NCc1ccccc1F)c1cncc([C@H]2CCC[NH2+]2)n1
",0.944,0.895778073591,3.7103394088753454
"C=CCNC(=O)Cn1c(COc2ccccc2)nc2ccccc21
",2.9175,0.674950919846,2.00874049629771
"C[C@H](c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2[nH+]ccn2C)CC1
",3.0308,0.6982084709980001,3.7569374834599434
"CCN(C[C@@H](C)C#N)C(=O)Cc1ccc(-c2ccccc2)cc1
",3.90428,0.785223986195,2.4417659208162696
"CCOc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1Cl
",3.3838,0.867590566787,2.0786916207920267
"CCOC(=O)N[C@@H]1CCCN(C(=O)/C=C/c2ccc(C#N)cc2)C1
",2.30858,0.861697402938,2.701959178076798
"CCOc1nc(O[C@@H]2CCC[C@H](C)C2)ccc1N
",3.02,0.88239433392,3.1180177062824885
"N#Cc1ccc(NC(=O)CN2C(=O)CSc3ccccc32)cc1Cl
",3.28908,0.8987062452719999,2.2117597270669425
"CC(C)n1ncc2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cnc21
",2.877,0.6846811791670001,3.0020251454965523
"COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
",3.2408,0.642870038076,3.375199330273752
"CC[C@H](C)[NH+]1CCN([C@H]2CC[C@@](CO)([NH2+]C)C2)CC1
",-1.5378,0.60139787645,5.925708496103437
"Fc1cc(Br)ccc1CNc1ccc(-c2nnco2)cc1
",4.2503,0.7349269946670001,2.211325083231665
"C[C@H](O)C1CC[NH+](Cc2c[nH]nc2-c2cccc(Cl)c2)CC1
",1.9058,0.8106553529449999,4.396439614919302
"CCc1cc(N2CCC[NH2+]CC2)nc(CC)n1
",0.3749,0.8415663644760001,3.663980239611357
"COc1ccc([C@@H](CNC(=O)[C@H]2CCC(=O)N2)[NH+]2CCCC2)cc1
",-0.1902,0.69822968877,4.200427450993163
"COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCNC(=O)C3)[C@@H]4C2=O)c1
",-0.0644,0.740915642553,4.927181098121018
"CCSc1cc(C(=O)NCc2nc(-c3cccs3)n[nH]2)ccn1
",2.9702,0.664624369125,2.6004385100576446
"CCCN[C@]1(C#N)CC[C@@H](N2CCOCC2)C1
",1.13308,0.806362594385,3.5257091982655835
"COc1ccccc1N1C[C@@H](C(=O)Nc2cccc(-n3cnnn3)c2)CC1=O
",1.6625,0.73043509706,2.6608165984880032
"CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1
",3.3703,0.722426314993,1.8972534986200795
"CCC[NH2+][C@@H](c1cscc1C)c1cc(C)cnc1N
",2.4049400000000003,0.881049189742,4.268125599349537
"CC1CC[NH+]([C@H](C)C(=O)Nc2cccc3ccccc23)CC1
",2.4816,0.8956385796430001,3.5600154390951264
"O=C(CSc1nnc(C2CC2)n1Cc1ccco1)Nc1ccc(F)cc1
",3.6667,0.623619152474,2.1679851817713534
"Cc1ccc(Cl)cc1N1CCN(C(=O)C2CN(S(=O)(=O)C3CC3)C2)CC1
",1.72102,0.781765375831,2.3607569000812134
"CCOc1ccccc1NC(=O)c1cc2cc3ccc(OC)cc3nc2o1
",4.6406,0.534953021826,2.2191170860983767
"Cc1cnn(-c2ccc(C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cc2)c1
",0.97612,0.8965486773019999,3.7973987883844895
"Cc1cccc(C)c1NC(=O)CNC(=O)Nc1cccc2ccccc12
",4.21684,0.634949335316,1.839088533122704
"CC[C@@H](NC(=O)[C@H](C)Sc1ccccn1)c1cccc([N+](=O)[O-])c1
",3.7379,0.455783890295,2.950083129124246
"C/C(=N\N=C\c1ccc(F)cc1)c1nnn(-c2nonc2N)c1C
",1.52312,0.577828949592,2.8844282791031404
"C/[NH+]=C(/NCCS(C)(=O)=O)N1C[C@H](C)C[C@@H](C)C1
",-1.3351,0.523007708425,4.155459278680678
"COc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1F
",3.6513,0.456595336832,2.11625345234601
"C[C@@H](CC(=O)Nc1cccc(F)c1)[NH2+]C[C@H](O)c1c(F)cccc1F
",2.1180000000000003,0.716614850766,3.6489823380292847
"CN(CC(C)(C)C)C(=O)c1ccc(CNC(=O)C2CCCC2)cc1
",3.6111,0.873590893539,2.0275397969970115
"Cc1cc(NCC(=O)NCCc2ccccc2)ccc1-n1cnnn1
",1.7415200000000002,0.691638496073,2.120218359464314
"CC(C)(C)OC(=O)N1CCO[C@H](C(N)=O)C1
",0.1076,0.7111531761859999,2.7413042935204377
"Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(C#N)cc1)C2
",3.5222,0.9003783813580001,2.6621489990438376
"O[C@@H](Cc1cnccn1)c1ccc(C(F)(F)F)cc1
",2.7715,0.92526255223,2.6304730594366195
"C[C@@H]1CN(C(=O)[C@@H]2CCCN(c3ccc(Cl)nn3)C2)C[C@@H](C)O1
",1.9822,0.82932567535,3.34210567812616
"COc1ccnc(N2CCC(C(=O)N[C@@H]3C[C@@H]4CCCc5cccc3c54)CC2)n1
",3.3827,0.847162394857,3.3663379710425687
"CCC(CC)(C(=O)c1ccco1)[NH+]1CCCC1
",1.6998,0.795948716518,4.2313704279944035
"CCN(C(=O)CSCc1cccc(C(N)=O)c1)C1CC1
",2.0296,0.8401113116619999,2.169508242943884
"O=C([O-])COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3F)C2=O)c1
",1.5006,0.551973350255,2.7066187676750726
"CCn1cnc(S(=O)(=O)N2CCN(CC(N)=[NH2+])CC2)c1
",-2.6744,0.478841331165,3.1353706205662637
"O=C(Nc1cccc(Nc2ccccc2)c1)c1cnccn1
",3.4725,0.7549469097750001,1.8067018187252195
"CCOc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1
",2.41202,0.5686278325190001,2.267967769024983
"CS(=O)(=O)CC[NH2+]C1CCCCCC1
",0.3172,0.709585209394,3.6851788105442087
"CCCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(F)cc1F
",3.39402,0.802846170537,2.5904516351019837
"CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC2CCCCC2)cn3C2CC2)CC1
",3.2065,0.7584214072859999,2.5117919138844726
"O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCNC1=O
",1.215,0.809803503161,2.3013423792765497
"COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1
",4.1971,0.579044088146,1.984067719693126
"Cc1sc2nc(CN3CCOCC3)nc(N3CC[NH+](CC(=O)Nc4ccc(F)cc4)CC3)c2c1C
",1.62304,0.541787415285,3.3729277718525417
"C[C@H](Cn1cccn1)C(=O)NCc1cccnc1N1CC[NH+](C)CC1
",-0.4347,0.775036281481,3.87398507632677
"COc1cc2c(cc1[C@H]1N=C3C=NN(Cc4cccc(F)c4)[C@H]3N1)OCO2
",2.4335,0.897728516311,3.9615530545462585
"C[C@@H]1CC[NH+](C/C=C/CS)C1
",0.3971,0.458265078278,6.187410907348276
"CC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)C1
",3.7504,0.834879570272,2.4598951666235145
"C[C@@]1(c2ccncc2)C[NH+]=C(N)N1C[C@@H]1CCCO1
",-0.8133,0.781257870091,4.311362848660833
"C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@@H](C)O
",2.8659,0.900543156919,3.4971671830296676
"COc1ccc(Br)cc1CN(C)C(=O)c1ccc(N2CCCC2=O)cc1
",3.8567,0.719114955534,2.0686153693372127
"O=C(C[NH+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1)N1CCOCC1
",1.7835,0.801476739805,4.153507376948033
"O=C1CS(=O)(=O)[C@@]2(CCS(=O)(=O)C2)N1c1ccccc1
",-0.0372,0.7469185393979999,4.034220119048337
"CCOc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
",4.2216,0.6453940120880001,2.632608248718116
"O=C(CSc1ncccn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.382,0.5996993945319999,2.0450073356175067
"CC(C)(C)[C@@H](NC(=O)c1cc([N-]S(C)(=O)=O)ccc1O)c1cccs1
",3.9357,0.791903009613,3.762714582641351
"NC(=O)[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)c1ccccc1
",3.5529,0.638316781356,2.8841778089281576
"CC(=O)c1ccc(NC(=O)[C@H](C)Sc2ncnc3sc(-c4ccccc4)cc23)cc1
",5.6802,0.235348707567,2.6820618979330413
"CN(Cc1ncnn1C)C(=O)NCc1ccc(N2CCSCC2)cc1
",1.7099,0.8861924219859999,2.546347390022797
"Cn1cc(C(=O)NNC(=O)c2cccc(OCC(F)F)n2)cn1
",0.5338,0.797136689867,2.609148186435373
"O=[N+]([O-])c1nn(C[C@H]2CSc3ccccc32)cc1Br
",3.4433,0.6209640005870001,3.3584315016233637
"CC[C@@H]1CCCCN1C(=O)COc1ccc(Br)cc1Br
",4.3815,0.712950908081,2.5047529322448625
"C[C@@H]1CCN(S(=O)(=O)C[C@@H](C)CCl)C1
",1.5329,0.704787396901,3.357231429025392
"CC[C@H]([NH3+])Cc1cc(Cl)ccc1OC[C@@H]1CN(C)CCO1
",1.6124,0.875437887291,3.7124514072799935
"Brc1ccc(N2[C@H](SCc3nc4ccccc4[nH]3)NN[C@@H]2c2cc[nH+]cc2)cc1
",3.9695,0.399429546407,4.374544261687628
"COc1ccc(N/N=C(\C(C)=O)N2CCOCC2)cc1
",1.3418,0.516649032136,2.306631584865123
"CN1CCN(C(=O)[C@H](N)c2ccccc2)C(C)(C)C1=O
",0.7656,0.880936653355,2.9226009175928467
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1cncc2ccccc12
",2.698,0.850055556603,2.9943852865017586
"CC[C@H]([NH3+])c1nnc(-c2cscc2C)s1
",2.26802,0.896291165317,4.186081244668332
"COC(=O)[C@@H](C)[S@@](=O)Cc1cc(C)cc(C)c1
",2.11364,0.7759541752369999,3.2719021652985507
"Cc1[nH]nc(C(N)=O)c1NC(=O)CSc1ccc(F)cc1
",1.68692,0.737430997543,2.259051577991851
"C[NH+](C)CCC1CCN(C(=O)C(=O)Nc2cc(C(C)(C)C)on2)CC1
",0.6838,0.796040232216,3.4154170732807154
"CC(C)(C)OC(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1C(=O)[O-]
",2.4843,0.825372782149,3.2734975452960158
"CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccccc2)C1
",2.3156,0.8667041589700002,2.710059827585674
"CCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(Cl)cc2)c1
",4.1292,0.679331714061,1.7393187768406977
"C[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)CS2
",2.7756,0.898717649703,3.1886762196158456
"CC(C)(C)c1ccc(Oc2ncccc2C#N)cc1
",4.043080000000002,0.780407389083,2.029936897080397
"CCN(Cc1ccc(Br)s1)C(=O)Cn1cnc(C#N)n1
",2.02248,0.827443090494,2.762709751435393
"O=C(N[C@H]1CCCC[C@@H]1OC1CCCC1)c1ccc(-n2ccnc2)cc1
",3.8725,0.858987193338,3.0788595184761007
"C[NH+](C)C(C)(C)CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
",1.2258,0.67202697888,3.2853544894636606
"CNC(=O)c1ccccc1NC(=O)c1ccc(SCc2cccnc2)cc1
",3.9858,0.61519233616,1.9518792162758916
"CC(=O)Nc1c(C)cc(NC(=O)c2cc3c(s2)CCCCCC3)cc1C
",5.23464,0.7481091736290001,2.2438204272929543
"CCc1nn(C)cc1CNC(=O)[C@H]1CCCCN1C(=O)c1cccnc1
",1.6886,0.8921330927109999,2.8693812090316677
"CNC(=O)c1ccc(NC(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)cc1
",3.7326,0.7674240358329999,3.0264909190755014
"CSc1ccc(CNC(=O)N2CCC[C@H]2c2nncn2C)cc1C
",2.89212,0.858649168873,3.050578861334716
"Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
",4.12432,0.616885885759,2.8666145513603016
"C[C@@H]([NH2+]CCOc1ccccc1Cl)c1cccc(N2CCOC2=O)c1
",3.0,0.763199884134,3.4397466147883087
"CCc1ccccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)[C@@H]1Br)C2(C)C
",4.3464,0.7621010865260001,4.249709091322655
"O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccccc3F)co2)CC1
",2.9089,0.6145487710540001,2.3947090460007896
"CC(=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccccc32)s1
",3.6734,0.876996986903,2.8819517028313903
"CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)C[C@@H]3C=CCC3)C2)CC1
",1.436,0.6576553599399999,3.240189765379593
"O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCOCC1
",1.7336,0.387465289286,2.2701388908165097
"C/[NH+]=C(/NCCc1sc(C)nc1C)N[C@@H]1CCCN(c2ccccc2)C1
",1.21704,0.552243351818,3.483586714229173
"CS(=O)(=O)CC[C@@H](NC(=O)C(F)(F)F)C(=O)[O-]
",-1.7819,0.678377269627,3.4699938285840912
"CCCOc1ccc(Cl)cc1NC(=O)[C@H]1CCO[C@H]1C
",3.4923,0.8845770695540001,2.9853704997285533
"O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCOCC2)[nH+]c1
",2.4754,0.705481341469,3.7876844244733685
"[NH3+]C1(c2ccc(Cl)cc2)CCOCC1
",1.5876,0.7611194639040001,3.0754663549229075
"N#CCCN(Cc1ccco1)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
",2.08938,0.8276606801690001,4.416517679839343
"CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1C[C@@H](C)C[C@H](C)C1
",3.0426,0.849823240926,2.9912288424992286
"CCNC(=O)CCSc1nnc(-c2ccncc2)n1C
",1.4954,0.82438099809,2.216864783245688
"CC[C@@H]1C[NH+]2CCCC[C@@H]2CN1C[C@@H]1CC[NH+](C(C)C)C1
",-0.1688,0.7576200396520001,6.205282274809522
"COc1cc(C(=O)N[C@H](C)Cc2cccs2)cc(OC)c1OC
",3.1349,0.8331476923280001,2.4530570265854994
"C[C@H]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c2ccccc2S1
",4.669,0.592483071199,3.4687533639235038
"Cc1cc(C)nc(CCNCc2c(C(=O)N3CCOCC3)nc3c(C)cccn23)n1
",1.85426,0.631042112728,2.702768666011893
"O=C(NCc1nc(-c2ccccc2)no1)[C@@H]1CCN(c2ccccc2)C1=O
",2.4059,0.704475251138,2.611933219709668
"COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1C
",2.96224,0.5698601240119999,3.1480791612596493
"C[C@H]1CCC[NH+](Cc2nc(-c3ccsc3)no2)C1
",1.6129,0.923707977339,4.565381575487644
"C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)c1cccs1
",3.91218,0.903166417685,2.9662674493067485
"CN1CCO[C@@H](CNc2ccccc2)C1
",1.4291,0.817676333358,2.460952972940058
"O=C(Nc1ccccc1)c1nnc([C@@H]2CCCN(C(=O)c3cccc(F)c3)C2)s1
",3.9493,0.68264542875,2.6259267836493763
"Fc1c(C(F)(F)F)ccn2ccnc12
",2.4922,0.601751501918,2.7479477921698714
"CCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCC2)nn1
",2.5058,0.840993965275,2.014955082330488
"Cc1ccc(NC(=O)CC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1S(=O)(=O)N1CCCCCC1
",-1.71218,0.495365101125,3.925127586039245
"COc1ccc2c(c1)[C@@](N)(c1nccs1)CC2
",2.3002,0.88562694588,3.292351442398848
"O=C1c2ccccc2N[C@H](c2cccc(Br)c2)N1Cc1ccco1
",4.8088,0.675274923322,2.7219499408434444
"CC/[NH+]=C(/NCC#Cc1ccccc1)NC[C@@H]1CCO[C@@H]1c1ccccc1
",1.4516,0.432996782013,3.9443382760652472
"C[C@H]1CN(C(=O)N(C)CCc2cccs2)C[C@H]1C(=O)[O-]
",0.6602,0.834245117025,3.701040609618662
"Cc1cccnc1NC(=O)Cc1ccc2ccccc2c1
",3.72442,0.769263385845,1.7978857389693683
"Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1ccc2c(c1)CCCC2
",4.01162,0.859931717787,2.249504068346898
"N#Cc1ccccc1NC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
",3.5847800000000003,0.504726594089,1.8624740040050085
"FC(F)(F)[C@@H]1CN(Cc2ccc3cccc(Cl)c3n2)CCO1
",3.6513,0.817901806534,2.9654234504386228
"O=S(=O)(Cc1ccc(Br)cc1)NCc1ccc(N2CCCCC2)cc1
",4.059,0.734707506313,1.9885281592535675
"FC(F)Oc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Br
",4.2433,0.6511767050680001,2.2524669177023924
"C[C@@H]1COC2(CC[NH+](CC3(O)CCCCC3)CC2)O1
",0.4919,0.783013486749,5.077166693754844
"COC[C@@H](O)C[NH+]1CCC(NC(=O)N2CC[C@H](CC(C)C)C2)CC1
",0.1186,0.631931739605,4.424452589514604
"COc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(=O)N=C2[O-])c(OC)c1OC
",2.6748,0.6929820135889999,2.8611651138289176
"C[C@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
",0.5526,0.7503978266590001,3.1479325221790915
"Cc1ccsc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CCC2
",5.7862,0.5503577275399999,3.459143472172755
"O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1
",-0.2921,0.663466392125,3.8317896883062703
"C[C@@H]1OCC[C@H]1C(=O)N(C)Cc1nc2ccccc2n1C
",1.9567,0.871530460793,3.254317378596813
"COc1ccccc1CC(=O)Nc1ccccc1SC(F)F
",4.1911,0.7782583343709999,1.9577370048294382
"Cc1cccc(OCC(=O)NCc2ccc(OC(C)C)cc2)c1
",3.4774199999999995,0.832472210797,1.7176301871750166
"CC(C)[C@H](NC(=O)c1cnc([C@H]2CCCO2)s1)C(=O)N1CCCC1
",2.3714,0.8845880483830001,3.268706803737605
"C[C@@H]1Oc2c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cccc2[C@H]1C
",3.6078,0.829163192405,2.9164731962803447
"Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1S(=O)(=O)Nc1ccc(F)cc1
",3.56076,0.405821896593,2.4468074891841507
"Cc1cc(C)cc(NC(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)c1
",3.4954400000000003,0.7444986353059999,2.112194716017928
"CCONC(=O)C1(c2cccc(Cl)c2)CCC1
",2.8294,0.8326014254620001,2.410586712773453
"O=C(CC[NH2+]Cc1c(Cl)cccc1N1CCCC1)Nc1ccccc1
",3.0324,0.739035677775,2.728521626060731
"CCN(Cc1ccccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C)C(C)=O
",2.6884,0.790200871688,2.9500627652293474
"COc1cccc(-c2n[nH]c3c2CN(C(=O)CCc2ccncc2)CC3)c1
",2.9978,0.749563540106,2.364636185791284
"Cc1ccc(C(=O)CCC(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)s1
",3.97912,0.443353413151,2.384908928484334
"O=C(NCC[NH+]1CCN(c2ccccc2)CC1)C(=O)NCc1ccccc1
",-0.1759,0.641196177086,2.984949136132082
"CC(C)C[C@H](c1nnnn1Cc1ccco1)N1CC[NH+](C2CCCC2)CC1
",1.5447,0.8050771602060001,4.145797874042676
"CCC[C@H]1CN(C(=O)[C@H](C)OCCOC)CCO1
",1.0654,0.6502436991130001,3.1211085479114486
"COc1cc(C[NH+]2CCOc3ccc(C[NH+]4CCc5sccc5C4)cc3C2)cc2c1OCO2
",1.6041,0.605191160538,4.9849809930633375
"CC(C)CCC(=O)N1CCN(C(=O)N[C@@H](C)CCc2ccccc2)CC1
",3.2977,0.797977939037,2.465523708960468
"C[C@H](Cc1ccccc1F)C(=O)Oc1ccc(-n2cnnn2)cc1
",2.5856,0.530946876709,2.680934537116736
"C[C@H]1CC(N(C)Cc2[nH+]ccn2Cc2ccccc2)C[C@H](C)O1
",2.7383,0.8452870833239999,4.07093213964861
"CC(=O)Nc1c(C)cc(NC(=O)c2scnc2C)cc1C
",3.27906,0.898375024041,2.2412549564645587
"COc1ccc(CNC(=O)C23C[C@@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1
",2.7865,0.847288071766,4.506158274859871
"Cc1ccc(CCNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
",4.67634,0.526230876144,2.0569218198261883
"O[C@@]1(c2ccccc2)CN2C=CC=CC2=[N+]1Cc1ccccc1
",2.842,0.8764092190189999,3.5106727081465863
"O=C1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2N1
",2.8502,0.8322218497570001,2.191723864987397
"Cc1ccc(C(=O)CCC(=O)[C@@H](C#N)c2ccccn2)cc1C
",3.5378199999999995,0.7473185740989999,2.76402217081627
"O[C@@H](c1cccc(OC(F)(F)F)c1)[C@@H]1C[NH+]2CCN1CC2
",0.2013,0.8586056999699999,5.172421645236033
"C[C@H](N(C)C(=O)Nc1ccc(Oc2cccnc2)nc1)C1(C)CC1
",3.9212,0.8738022338,3.134135415667126
"CC(C)(C)[C@H]1CCC2=C3C(=O)N=C(CCC(=O)N4CCCCCC4)N=C3S[C@H]2C1
",4.7646,0.637793393246,4.044837690720309
"O=C([O-])[C@@H]1CCCCN1C(=O)[C@@H]1CCS(=O)(=O)C1
",-1.4479,0.649734861125,3.527285357958544
"COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Cl
",4.8811,0.459137665083,2.2597811608374645
"CCn1c(C)ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)n2)c1=O
",3.69002,0.618810861934,2.8016466249192167
"NC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1
",1.2813,0.7668452922110001,2.857853293112409
"CN(c1cc2c(cc1Cl)[C@@H](O)C(=O)N2)C1CC1
",1.9241,0.8506577581199999,3.340529853428812
"Fc1ccc2c(c1)[C@@H]([NH2+]Cc1csc(COc3ccccc3)n1)CCC2
",4.0022,0.687973431726,3.4596390538895125
"Cc1cccc(NC(=O)[C@H](C)n2c(=O)oc3ccccc32)c1
",3.10262,0.7971885815299999,2.413975807758721
"CC(C)CNC(=O)[C@@H]1CCCN(c2nnc3c(Cl)cccn23)C1
",2.3713,0.932063150311,2.928688287680174
"Cc1ccc(N(CC(=O)NCc2cccc(Br)c2)S(=O)(=O)N(C)C)cc1
",2.68672,0.7170519178389999,2.169367951002121
"COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O
",-2.2415,0.639021447284,4.659711704224507
"CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)C[NH+]([C@]1(C)CCS(=O)(=O)C1)CO3
",0.90912,0.541356852208,4.443083222659676
"COc1cc2c(cc1NC(=O)c1ccc(F)cc1)n(C)c(=O)n2C
",2.277,0.803165754745,2.002308328465542
"Cc1cc(OC(=O)Cn2ncc3ccccc3c2=O)ccc1Cl
",2.96392,0.5423266349229999,2.0983461635063776
"Cc1nn(C)c(C)c1[C@H](C)NC(=O)N1C[C@@H](C)C[C@H](C)C1
",2.7854400000000004,0.905483645983,3.3732195424906672
"CCN(C[C@H]1CCOC1)C(=O)NCc1ccc(N2CCCC2=O)cc1
",2.3814,0.8614806227349999,2.766142768634463
"CC[C@@H](C)CN(CC)c1ccc(CCl)nn1
",3.0878,0.708284977393,3.1489630847292283
"CC(C)N(C)S(=O)(=O)c1cc(Cl)sc1Cl
",3.0838,0.84632645507,2.5512675317593825
"Cc1cccc(OCCC(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)c1
",3.39102,0.6820213609260001,2.126823594974116
"Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21
",4.77222,0.500640806317,2.9199415598909706
"Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2s1
",3.61962,0.488006346127,2.4572648510661352
"COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C(C)=O)c1
",3.9961,0.788502109777,1.9583662763603389
"CCCOc1ccc(Cl)cc1NS(=O)(=O)c1cn[nH]c1C
",2.96112,0.844837014883,2.222507280909623
"O=C(Nc1cccc(N2CCCC2)c1)N[C@@H]1c2ccccc2C[C@@H]1O
",3.0666,0.796874862547,2.8219253443975454
"Cc1csc(CC[NH2+]C[C@@H]2C=C[C@@H]([NH3+])C2)n1
",-0.25598000000000004,0.558301561435,5.404888272853148
"O=C1CCCC(O)=C1[C@@H]1OC(=O)c2ccccc21
",2.4632,0.7701313127770001,3.0393809403501875
"Cc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
",-0.43128,0.454466224748,2.7929405688520066
"Cc1csc(NC(=O)c2nn(C)c3c2CS(=O)(=O)CC3)n1
",0.90822,0.898345202408,2.867680755710685
"COc1cccc(-c2c[nH]nc2C2CC[NH+](Cc3cc(C(C)(C)C)[nH]n3)CC2)c1
",3.0684,0.615424570322,3.943969648119929
"Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(C(F)(F)F)cc1
",3.7361,0.703991668664,2.4004014599589194
"COc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(F)(F)F)c1)CO2
",4.3727,0.7327483014849999,2.3062054790761266
"C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl
",2.5229,0.771615332996,3.3486587142291735
"CC1(C)CCC[C@H]1NS(=O)(=O)c1ccc(N)cc1Cl
",2.7792,0.838381194931,3.0018334624076783
"CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C1CCCCC1
",0.9576,0.843456564204,3.488606125662597
"CC(C)CN(CC(F)(F)F)C(=O)c1ccc(N2CCCCCC2)nc1
",4.1225,0.765027996408,2.3212793298221275
"O=C(Nc1nc2c(s1)CCC2)c1cnc2sccn2c1=O
",1.9535,0.787755463118,2.598336432538097
"C[C@@]1(NC(=O)NCc2cccc(OCC(F)F)n2)CCOC1
",1.7037,0.844641290465,3.410262408254998
"CCc1cc(C[NH+]2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)on1
",3.1289,0.627682232439,3.793023392419961
"CCCc1cc(N2CCn3c(CC)nnc3C2)n2ncnc2n1
",1.2509,0.7299184722259999,2.9501034928360603
"Cc1ccc([C@@H](C)NC(=O)CC[C@H]2NC(=O)NC2=O)cc1F
",1.29952,0.7247026908409999,2.9988827867985983
"CCC[NH2+][C@H](CC)[C@@H](C)c1ncnc2c1CCCCC2
",2.6010000000000004,0.809348115011,4.401712836339311
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1
",4.1797,0.450737631424,2.8636952661985244
"CCC(=O)OCC1=C(c2ccc(Cl)cc2)CSC1=N
",3.77087,0.834812537138,2.9146120785027474
"Cc1ccc(O[C@@H](C)C(=O)N2CCN(CCc3ccncc3)CC2)cc1C
",2.85264,0.781859470034,2.5155926691210158
"Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCC[C@@H]2O)ccc1F
",2.89972,0.902400797524,3.1220275979944847
"CCOC(=O)c1ccc(N[C@@H](C)[C@H]2CCC[NH+](C)C2)cc1
",1.5884,0.816942875561,4.034674534109217
"CCOc1ccc(C2(C[NH2+]Cc3cc[nH]c3)CCOCC2)cc1
",2.2252,0.8251674799250001,3.3684454290824317
"C[C@@H](CC(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccccc1
",4.0233,0.752864007898,2.8220630837575538
"Cc1noc(C(C)C)c1C(=O)Nc1ccccn1
",2.75372,0.897430198001,2.2302508106073
"CC(=O)N[C@@H](C)c1ccc(-n2cccn2)cc1
",2.0694,0.8792315476270001,2.3795436912214534
"CC1(C)[C@@H](C(=O)Oc2cccc3cccnc23)[C@@H]1C=C(Br)Br
",5.0436,0.490153853023,3.4284009582992274
"Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c23)s1
",4.41182,0.512076995673,2.4200118289859347
"Cc1ccc(C(=O)NCC(=O)NCCC[NH+]2CCc3ccccc3C2)cc1C
",1.18074,0.639781618934,3.4654963848127918
"COc1ccc(C[NH+]2CCC[C@@](C)(CO)C2)c(OC)c1OC
",0.8897,0.8317930891159999,4.277701336609442
"Cc1ccc([C@@H](C)NC(=O)NCCOCC(F)(F)F)cc1
",2.93412,0.786854508442,2.5054981083555763
"CS(=O)(=O)CC(=O)N1CCC[C@@]2(CC[NH2+]C2)C1
",-1.3931,0.7032307209790001,4.724367977361762
"O=C1NOC[C@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]
",-3.0814,0.5359365792399999,4.528542262518807
"O[C@@H](CSc1cccc(C(F)(F)F)c1)CN1CCN(c2ccc(F)cc2)CC1
",4.1197,0.5468158938809999,2.674847129700815
"CC(C)(C)Nc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",1.8123,0.64103092869,2.584381858739855
"CC(C)[NH+]1CCC[C@H](CNC(=O)c2cc(C3CCCCC3)no2)C1
",2.1554,0.8703407622660001,4.244153203501525
"COC(=O)C[C@H](C)NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
",2.4229,0.810392412453,3.2914090199587456
"CCC[NH+]1CCC(NC(=O)NC[C@H]2CC[C@H](C(=O)N(C)C)O2)CC1
",-0.6213,0.6281340386600001,4.567993806506565
"Fc1ccccc1[C@@H]1CC[NH+](Cc2nc(-c3ccccn3)no2)C1
",1.8431,0.800510869502,4.032106437285498
"C[C@H]1Oc2c(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cccc2[C@H]1C
",3.7327,0.573557192887,3.23615590872518
"Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)c2ccc3c(c2)CCN3)CC1
",3.47202,0.843954593637,2.764181175767636
"CC(=O)c1c(-c2ccccc2)cn2ccccc12
",3.8089,0.599869367479,2.0721399822049342
"O=C(CSc1ccc2c(c1)CCC2)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1
",4.9143,0.5345903498569999,2.487517214556373
"Cc1ccsc1C[NH+]1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2cc(Cl)ccc2N1
",2.59952,0.700361950406,5.243331498185315
"O=C1N(CC2CC2)[C@@H](c2cnc(-c3cccs3)s2)NC12CCCC2
",4.0248,0.86435159125,4.025626638136428
"Cc1cnc(C(C)(C)NC(=O)CCc2ccco2)s1
",3.02862,0.904245919536,2.733303225092006
"COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cccc(C)c3)C2=O)cc1
",4.06872,0.7177477344740001,2.037053503766849
"O=S(=O)(/N=C(\[N-]c1ccc(Br)cc1)C(F)(F)F)c1ccccc1
",4.8039999999999985,0.519197294666,3.2739155971496583
"CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(C)cc1
",3.60542,0.624479537936,3.0825502660813715
"CC(C)(C)NC1=CC(=O)OC1
",0.8152,0.5786509546899999,3.187917047172561
"Cc1ccc([C@@H](N)CC[NH+](C)C[C@@H]2CCCOC2)cc1F
",1.4653200000000002,0.842342559515,4.288875837890183
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1
",1.8749,0.516750939589,3.1022459766450288
"CCCN(Cc1cnn(C)c1)C(=O)NCc1ncc(C)c(OC)c1C
",2.5623400000000003,0.83520480514,2.5885903666114256
"Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1=C[C@@H]2N=CC=C2C=C1
",4.33482,0.840459999945,3.5040985378652323
"C[C@@H]1c2cc(F)ccc2CCN1C(=O)[C@H]1CCC[NH+](C)C1
",1.1961,0.836145760539,4.301410127329556
"CC[C@H](C)[C@@H](C)NC(=O)Nc1cc(-n2cnnn2)ccc1F
",2.3575,0.8885591384299999,3.1052793946170087
"Cc1ccc(C[NH+](C)[C@@H](C)c2sc(C)nc2C)o1
",2.43726,0.919929358612,4.346703568319612
"CCc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
",5.3653,0.589369181677,2.196302884914946
"CCn1c(N)nc2cc(C(=O)N3CCC(c4cc[nH]n4)CC3)cnc21
",1.7763,0.7618845488699999,2.973395466945872
"COc1ccc2c(c1)C[C@H](C(=O)NCC1(c3ccncc3)CC1)CO2
",2.4893,0.90894059591,2.899323537865232
"O=Cc1cc(F)ccc1N1CCCC1
",2.2384,0.672830242331,1.9905959703075224
"Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3ccccc3-n3cccn3)C2)nc1
",2.00932,0.7196046124590001,3.9860602388148396
"Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c3ccccc32)cc1
",4.2002,0.479235775969,2.8008216659917675
"Cc1ccc(C(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCO4)oc3ccccc23)cc1
",4.97452,0.471160960369,2.1204113959100908
"CSc1ncc(Cl)c(C(=O)NCc2ccc(N3CCCC3)cc2)n1
",3.3821,0.639641181333,2.170020094959918
"CCC[NH2+]C[C@@]1(c2cc(C)cc(C)c2)CC[C@@H]1C
",2.94454,0.762306325919,4.329528855603755
"CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)[nH]c1=O
",3.70508,0.429727503838,2.605845524133217
"COc1ccc(CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
",2.8848,0.5734420578989999,1.907818269530328
"CC(C)(C)C1=NN(CCOc2ccc(F)cc2)C(=O)C1
",2.8389,0.843545503269,2.486159711475354
"Cc1ccc(C(=O)N2CC[NH+](CC(C)C)CC2)cc1NC(=O)OC(C)(C)C
",2.33872,0.848811570036,3.2400307036715312
"CC(=O)N[C@H](C(=O)NCC[NH+](C)C1CCCCC1)C(C)C
",0.1107,0.641281172465,4.056102199841581
"COc1cc(CCC(=O)N[C@@H]2CCc3c(O)cccc32)cc(OC)c1
",3.1457,0.835352616889,2.634391360183759
"Cn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(Br)s1)C2
",3.7079,0.52261465745,2.618830044662662
"C[C@@H]1CN(C(=O)NCCNc2ncccn2)CCO1
",0.3188,0.784014325801,2.7883936927655544
"C[C@H](CNC(=O)c1ccn(-c2ccccc2F)n1)c1ccsc1
",3.6064,0.7575314075759999,2.788985501235849
"CCN(C[C@H]1CCCO1)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1
",2.87668,0.8537898767919999,3.1902514953459664
"C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1cccc(Cl)c1Cl
",4.27108,0.870465439754,2.4075701859875793
"Cn1cc(S(=O)(=O)N2CCC[C@@H]2Cc2ccccc2)cn1
",1.8159,0.871506529064,2.62611438365922
"CCC(CC)Oc1ccc(C)nc1CCl
",3.69622,0.696275418714,2.5858674527626424
"C[C@@H](NC(=O)c1ccco1)C(=O)N[C@H]1C[C@H]1C
",0.9225,0.8284680179880001,3.0514245631441566
"CC[C@@H](C[NH3+])[C@]1(O)CCC[C@H](C(C)C)CC1
",2.2219,0.714086693638,4.424313472285441
"CCOC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
",4.5819,0.32701464158000004,2.801681006793068
"COc1ccc(NC(=O)[C@H](C)c2ccccc2)cc1
",3.4374,0.8895134715909999,1.9225084247002864
"Cc1ccc(-c2cc(Cl)ccc2Cl)c(C(=O)[O-])c1
",3.33232,0.830687684617,2.3298518467140497
"Cc1ccc(C(=O)Nc2cc(-c3cccs3)no2)s1
",4.02532,0.763712759024,2.4364785938741687
"Cc1nc([C@@H]2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)nc2c1CCC(=O)N2C
",2.56032,0.8584804405490001,3.4768825223551136
"CC[C@H](C)Nc1ccc(C(=O)N(C)C)nn1
",1.3888,0.8448411968899999,2.804568183119212
"Cc1ncccc1-n1c(C)cc2c1CCC[C@H]2[NH3+]
",2.1084400000000003,0.820819934191,3.6424759629746224
"O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1ncc(-c2ccc(F)cc2)o1
",4.6707,0.421843289835,2.8165152701636327
"C/C(=N\NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccc2ccccc2c1
",3.7634,0.507653313189,1.942300587212648
"O=C(Cn1cccc(C(F)(F)F)c1=O)c1ccccc1F
",2.8891,0.640333720009,2.133077628529336
"CN1CC(=O)N2CCN(Cc3nc4ccc(F)cc4[nH]3)C[C@H]2C1=O
",0.1868,0.8739982760160001,3.02438723237544
"C=CCc1cc([C@H]([NH3+])CO)cc(OC)c1OCC
",1.0977,0.723471094491,3.5311263462048377
"CCOc1cc2c(cc1CNC(=O)NCc1ccc(-n3cccn3)nc1)O[C@H](C)C2
",2.9888,0.622067963235,2.999256148750387
"CC[C@@H](CNC(=O)Nc1ccc(C(N)=O)cc1F)Oc1ccccc1C
",3.21212,0.6977070171940001,2.593540252690712
"CC1=C2[C@H](N=N1)NC(=O)CS[C@H]2c1ccc2c(c1)OCCO2
",2.4278,0.863144331995,4.025911440644752
"CC[NH+](CC(C)C)C[C@@H]([NH3+])C(C)(C)C
",0.2038,0.654464349816,5.591853751567714
"O=S(=O)(CC1CCC1)NCc1nc(-c2cccc(Cl)c2)no1
",2.6095,0.869954637482,2.3493419676085936
"CC[NH2+]CCc1cn(Cc2c(Br)c(C)nn2C)cn1
",0.86162,0.8129059501870001,3.797670133655141
"O=C(OC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccncc1Cl
",2.7928,0.774354638743,2.5793820287555316
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cc4cccc(OC)c4o3)C2)c1
",3.2919,0.6036729185540001,2.9602936643590265
"C[NH+]1CCN(c2ccc(F)cc2S(C)(=O)=O)CC1
",-0.4361,0.824723709737,3.529852788629277
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccccc2O)on1
",4.9717,0.641895457523,2.2300525663867368
"Cc1ccc(/N=C2\N=C([O-])S\C2=C/c2cccnc2)cc1
",2.92422,0.847770021134,3.0679071765481836
"O=C(CC1CC1)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
",3.1060000000000003,0.815305700273,3.3442250938945812
"COc1ccccc1NC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
",3.30364,0.914138884269,2.3790846367663314
"COC(=O)CCCc1nc(Cn2cnc3c(C)cccc3c2=O)no1
",1.63192,0.632967029327,2.402824583955624
"C[NH+](C)[C@H]1Cc2ccccc2N(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
",1.5061,0.744837377837,3.338905026270009
"C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(C(C)(C)C)cc1
",2.1811,0.8769098371330001,4.197590280866584
"CC(C)(C)C[C@H](CO)NC(=O)c1cccnc1Br
",2.371,0.839274184191,3.0106338815266582
"CCONC(=O)c1cccc2c3c([nH]c12)CCCC3
",2.728,0.827533327639,2.458279992475566
"O=C(NC1CCCC1)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1
",2.8836,0.620740241418,2.384182837626509
"CC(C)CCC(=O)N1CCCC[C@@H]1[C@@H]1CCC[C@@H]1O
",2.9647,0.84228100501,3.2588817907333363
"CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)NCC23CC4CC(CC(C4)C2)C3)O1
",2.1378,0.788972192899,4.660190983291279
"O=C([O-])c1cc(-n2ccnc2)ccn1
",-0.3692,0.667828074211,2.9340728933844464
"Cc1nc(N2CCCC2)ncc1C(=O)Nc1cccc([N+](=O)[O-])c1
",2.54572,0.682523708316,2.1216375551212394
"Cn1cc[nH+]c1N1CCN(CC(=O)NC2CCCCC2)CC1
",0.4101,0.895375838581,3.1226065302636803
"CC(C)CS[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1
",3.7806,0.834832748336,2.7821616310549104
"Cc1cccc(C(=O)NCC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)c1
",1.24792,0.719276455135,2.210609969935188
"Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1C
",4.04892,0.663490528542,2.3817962063261167
"COC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2C(C)(C)N1C(=O)CCl
",-1.289,0.570597893655,4.637404367420838
"C[C@H](NC(=O)C(=O)Nc1ccc(Cl)nc1)c1ccc(Cl)cc1
",3.2043,0.656837336127,2.4343068820783724
"O=C(NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1)[C@H]1CCS(=O)(=O)C1
",0.6107,0.811410244195,4.324300921384664
"CCN(C[C@@H]1CCOC1)C(=O)c1nc[nH]n1
",0.3033,0.816828259136,3.6757324827225397
"COC[C@H](C)NC(=O)c1cccc(NC(=O)C2CC2)c1
",1.7998,0.8381014510089999,2.208152852324781
"CC(=O)Oc1ccc(C(=O)/N=c2\sccn2Cc2ccccc2)cc1
",3.2643,0.525962329642,2.167016620792028
"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)[C@H]2[C@@H]1C(=O)[O-]
",-0.6642,0.674315351459,4.462687755077532
"CCCN[C@@H](Cc1ccccc1Cl)C[NH+](C)C
",1.3952,0.761017526356,3.5509090962951038
"OCC[C@H]1C[NH+](Cc2ccncc2)CCN1Cc1ccccc1F
",0.8724,0.8386360641480001,4.039769266568891
"CC[C@]1(C(=O)[O-])CCCN(S(=O)(=O)CCOC(C)C)C1
",-0.0167,0.678895984165,3.586110303175817
"COC(=O)N(C)c1ccc(OC(C)C)cc1
",2.6764,0.787185259307,1.9371423930585292
"O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccccc2F)C1
",4.3103,0.591830852414,3.3498974371815664
"O=C(NC(=S)N(CCO)Cc1ccccc1)c1cc(Br)ccc1Cl
",3.6117,0.697644199839,2.1211072012345653
"Cc1csc(CN(C)C(=O)c2cc(C[NH+](C)Cc3ccccc3)on2)n1
",1.92662,0.6933255999339999,3.7112610427115023
"C[C@H](C(=O)N1CCCC[C@H]1CCc1ccccc1)C1CCOCC1
",4.063,0.785080992474,2.9921831127227385
"O=C(CCOc1ccc(F)cc1)N1CCC[C@@H]1Cn1cccn1
",2.4823,0.821457512445,2.6311606395303913
"COC(=O)c1sc(NC(=O)c2cc(C)oc2C)nc1C
",2.70026,0.876202046936,2.217572205647848
"C[C@H]1C[C@H](Sc2nc3ccccc3c(=O)n2CCCO)C(=O)O1
",1.575,0.666221570977,3.1825464806921824
"CC(C)[NH+]1CCC[C@H](Cc2ccc(N3CCC(C(N)=O)CC3)nn2)C1
",0.4241,0.827588073827,4.223500384098342
"Cc1ccccc1OCCN(C)C(=O)c1ccccc1Cn1cncn1
",2.78582,0.653397069877,2.194220874079045
"CCCN1C(=O)CCc2cc(NC(=O)N[C@H]3[C@@H]4CCO[C@@H]4C3(C)C)ccc21
",3.3108,0.837935514998,3.6663100388994123
"CC(C)CCO[C@H]1CC[NH+]([C@@H](C)C(=O)Nc2cccc(F)c2)C1
",1.8726,0.809547538697,4.21027932827409
"CC(=O)NC1CC[NH+](CC(=O)N2CCC(CCc3ccc(C)cc3)CC2)CC1
",1.34962,0.7839655049959999,3.218823698508817
"Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc3c(c1)OCO3)S[C@@H](C)C(=O)N2
",4.07262,0.6846638419609999,3.5502318460693747
"Cc1noc(C)c1CN(C)C(=O)N[C@@H]1CCOc2ccccc21
",2.95664,0.936411163969,2.8618901811712987
"CN(C)C(=O)C[NH+]1CCCN(C(=O)NC[C@H]2Cc3ccccc3O2)CC1
",-0.6215,0.78291490985,4.134372432589015
"COc1ccc(OC(=O)[C@@H](C)N2CCc3ccccc3C2)c([N+](=O)[O-])c1
",2.9556,0.351180187676,2.695157428665423
"CCOC(=O)NNC(=O)[C@@H](C)Sc1ccccc1
",1.9445,0.650353963258,2.427638804603582
"O=c1c(-c2nccs2)nc2ccc(NCc3c(F)cccc3F)nc2n1Cc1ccncc1
",4.2486,0.389760300213,2.747669891551965
"Cc1csc(=O)n1CCSc1nnc(-c2ccc(F)cc2)n1C
",2.94512,0.657963736223,2.3923362226779763
"O=C(C[NH+]1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl)NCC(F)(F)F
",1.6577,0.711478850227,4.157773425969477
"Cc1cccc(NC(=O)c2cccn(Cc3ccccc3F)c2=O)c1
",3.59642,0.771559787301,1.8912072491777268
"Cc1nc2cc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1
",4.65882,0.338916227569,2.8262186594691414
"C[C@H](NC(=O)c1c[nH]c2ccccc2c1=O)c1ccc2ccccc2c1
",4.1723,0.563918987402,2.390237175767634
"CC[NH2+][C@H]1[C@@H](C[NH+]2CC[C@H](COC)C2)CCC1(C)C
",-0.0743,0.7161191264129999,6.0127963805877425
"CCc1cccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)c1
",4.504,0.762659048496,1.6582848956482934
"COC[C@](C)(O)[C@@]1(C#N)CCCc2ccccc21
",2.18168,0.890435105175,3.7931343940652944
"CCc1ncc(CN2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
",4.3487,0.801892102358,2.2401888309762104
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)CC2(O)CCCC2)CC1
",0.8367,0.8386133293670001,2.8623037482125437
"CC(C)OCC[C@@H]1CCCCN1c1ncc(Cl)cn1
",3.304,0.81643926158,2.956159706751569
"Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)coc2c1
",3.42862,0.616226888434,2.4169180398938264
"c1ccc2[nH]c([C@H]3CCCCN3c3ncnc4sccc34)cc2c1
",4.9042,0.542277535481,3.0309416441401464
"CCN(CC)C(=O)c1ccc(NC(=O)N2CCCC2(C)C)cc1Cl
",4.2283,0.846794848245,2.367794697481141
"Cc1ccc(NC(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)n1
",-1.96786,0.7075415272650001,3.3294969274669093
"CC[C@@H](C)Oc1c(Cl)cc(-c2ncc[nH]2)cc1OC
",3.916,0.872905684337,2.889994394705125
"C[C@H](CNC(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1)Nc1ccccc1
",2.9674,0.711775550465,2.8973098293196835
"O=C(CNc1ccc(F)cc1)N1CCc2ccccc2C1
",2.8225,0.933383051704,1.8470872522102282
"COC(=O)Cn1ncc2c(NCc3ccc(O)c(F)c3)ncnc21
",1.4561,0.689130979286,2.437875564171014
"CCOCC[C@@H]1CCC[C@@]1([NH2+]C1CC1)C(=O)[O-]
",-0.5724,0.631870333751,4.895181772499858
"O=S(=O)([N-]c1ccon1)c1cc(Cl)ccc1Cl
",3.3755,0.851995660656,3.5025444869142053
"CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCc3c[nH]c4ccc(O)cc34)C2=O)cc1
",2.5712,0.256874066569,2.576218547129665
"C[C@@H]1NC(=O)[C@@H](C)N(Cc2cccc(O)c2)C1=O
",0.6276,0.820919241629,3.0328109466555606
"CCN(C(=O)c1cc(Cl)ccc1O)C1CCC([NH3+])CC1
",2.0608,0.900529001081,2.9200150960907383
"CC(C)CS(=O)(=O)CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
",3.2445,0.8302137880279999,2.6109654220242504
"O=C(CSCc1cccnc1)N[C@@H]1CCc2c(O)cccc21
",2.8241,0.884644125495,2.7491545531061146
"CC(C)c1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)c2cnn(C(C)C)c2n1
",4.1791,0.410230969291,3.034542462937516
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)N1CCC(Oc2ccccc2)CC1
",4.152,0.7040597560259999,2.365002692607252
"c1ccc(CSc2nnnn2C2CCOCC2)cc1
",2.3169,0.80327990044,2.183599550811968
"CC[C@@H]1CCC[C@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1
",2.81,0.905851265848,3.1646276654286245
"Cc1sc2ncc(C(=O)NCCc3ccccn3)c(=O)n2c1C
",1.7403400000000002,0.797338842877,2.4802081753406995
"COc1ccc(Br)cc1S(=O)(=O)[N-]c1c(C)cccc1C(N)=O
",3.25912,0.82184241324,3.0014305918323947
"Cc1ccn2c(CN3CCN(CC(F)(F)F)[C@H](C)C3)cnc2c1
",2.71112,0.8624856398819999,3.2186974112008864
"CCCCc1noc([C@@H](C)[NH2+][C@@H](C)c2cccc3ccccc23)n1
",3.951,0.691267906704,3.672882969387812
"C=CCN1C(=O)/C(=C\c2c(NCC)nc3c(C)cccn3c2=O)SC1=S
",2.82192,0.480989430585,2.759317951002121
"COc1nc2ccccc2nc1C(=O)Nc1ccccc1C(F)(F)F
",3.9095,0.7543453147120001,2.12023475266016
"Cc1nccn1-c1ccc(N2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)nn1
",1.02942,0.4830677438180001,2.503722536440602
"CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)CCCC2=N1
",4.99218,0.590174530661,3.538383096361564
"Cc1ccc(C(=O)NCC(=O)N2CCCC[C@@H]2CCOC(C)C)cc1C
",3.2294400000000003,0.79937328171,2.6367075603830195
"CS(=O)(=O)c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1
",4.5541,0.494900950138,2.17378025869443
"COc1ccc(O[C@H](F)C(=O)[O-])c(C(C)(C)C)c1
",1.4169999999999998,0.824440083558,3.1802212792353317
"Cc1ccc(C(=O)N[C@H](C)C(C)(C)C)o1
",2.75242,0.8089880006229999,2.676266958954045
"CCOC(=O)C1CCC([NH+](C)C2CCS(=O)(=O)CC2)CC1
",0.2002,0.771080855959,4.121971359786542
"Cc1cc(C)cc(C(=O)NCC(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1
",1.80774,0.801012085,2.84210374271156
"COC(=O)c1cccc(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)n1
",3.3693,0.710294274463,2.254036021009618
"C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=NS(=O)(=O)c1ccc(F)cc1
",3.33762,0.626636632209,2.9197012289045823
"CCCCNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",2.3153,0.7398403939839999,2.306777450311849
"CCONC(=O)c1cc(Br)ccc1F
",2.2695,0.8501126892209999,2.1216133792144056
"C[C@H](C[NH2+]Cc1cccc(C2CC2)c1)C[NH+]1CCCC1
",0.9422,0.7493369065719999,4.9174268238704775
"COc1cccc(CN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2cccc(F)c2)c1
",4.2005,0.5290924988979999,2.6208036907855643
"NNC(=O)[C@H]1C[C@@H]2C[C@@H]3[C@H]4[NH+]=c5ccccc5=C4CCN3C[C@H]2C[C@H]1O
",-2.6091,0.266045999177,5.1919880064064765
"Cc1ccccc1-c1nnc(SCC(=O)NCc2ccc(F)cc2)o1
",3.59262,0.66593436949,1.989976236176643
"Cc1ccccc1Cn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O
",2.40512,0.541668480201,2.344213392327529
"CCc1ccc([C@@H](CO)NC(=O)c2cnc3n(c2=O)CCS3)cc1
",1.3748,0.808482334527,2.943032933732906
"Nc1cc(Cl)c(F)c(S(=O)(=O)[N-]c2cccnc2)c1
",2.8504,0.876490368084,3.519637405062978
"Cc1noc([C@H]2CCC[NH+]([C@@H](C)CC#N)C2)n1
",0.4425,0.842682578183,5.066610223679274
"CNC(=O)Cc1ccc(NC(=O)C(=O)NCc2ccc(C)cc2)cc1
",1.53842,0.728981524531,1.8329092581546629
"C#CC[C@H](OC(=O)CCn1cnc2c(C)cccc2c1=O)C1CC1
",2.4401200000000003,0.604562365308,3.171129445517872
"CCN(C(=O)Cn1c([C@@H](C)NC(C)=O)nc2ccccc21)c1ccccc1
",3.2865,0.717350744552,2.6135618262796463
"O=S(=O)(Cc1nc(-c2ccco2)no1)Cc1ccccc1F
",2.5837,0.7156161420720001,2.4094332472966467
"COCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21
",-0.7863,0.546571547802,3.611730352512621
"CCc1ccc([C@@H](C)NS(=O)(=O)c2cc(C)ccc2C)cc1
",3.90534,0.878660717765,2.2852387357984245
"COc1ccccc1NC(=O)CN1CC[NH+]([C@H]2CCC[C@@H](C)C2)CC1
",1.4129,0.856291046968,3.8982960504038666
"O=C(NCc1ccco1)c1c(NC(=O)c2nn(-c3ccccc3)ccc2=O)sc2c1CCC2
",3.5580000000000003,0.446690691156,2.5278376800135027
"C[C@H]1CN/C(=N\c2cc(F)cc(F)c2)S1
",2.6772,0.795549002731,3.8761581677452543
"CCCn1cc(NC(=O)[C@@H](C)SCc2ccccc2)ccc1=O
",3.5187,0.82549279561,2.5327884060233696
"Cc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12
",2.4243200000000003,0.630010654062,2.4785271926072525
"Cc1ccc2c(c1)[C@@H]([NH2+][C@@H](C)c1ccc(F)cc1N(C)C)CO2
",2.9582200000000003,0.930799027631,3.983434346816443
"CCCN1C(=O)N=C(N)[C@@H]1c1ccc(F)cc1F
",2.2087,0.89985615971,3.1594108046035814
"C[C@]1(c2c(F)cccc2F)NC(=O)N(CCn2cncn2)C1=O
",1.0235,0.864735727873,3.061169286200885
"C[NH+](CCCS)Cc1ccc(F)cc1
",1.1603,0.6866250886480001,4.08278957377126
"Cc1c(C(=O)NC(C)C)sc2nc(-c3ccccc3)cn12
",3.5094199999999995,0.785899905802,2.2473932944869284
"Cc1nc(C(=O)N[C@H](C)c2ccccc2)no1
",1.86902,0.880718152703,2.4885994604522232
"O=C(NC[C@@H](O)C[NH+]1CCc2ccccc2C1)Nc1nccs1
",0.2667,0.649200148358,4.160557491908291
"CNC(=O)c1ccc(C[NH+]2CC=C([C@@H](C)N(C)C(C)=O)CC2)o1
",0.221,0.78175262816,4.7220461256625965
"C[C@@H]1C[NH+](Cc2noc(C3CC3)n2)CC[C@@]1(O)C1CCOCC1
",0.5294,0.862607960549,4.8845962644629
"CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1C1CCCCC1
",2.1769,0.778997823745,3.1782276425856955
"NNC(=O)c1ccccc1N1CCOCC1
",0.1267,0.434031560823,1.891830749595824
"[NH3+][C@H](CC[C@@H]1CCOC2(CCCCC2)C1)c1ccccc1
",3.8793,0.867575101653,4.145770661906297
"COc1cccc(CNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
",3.8459,0.831141477553,1.9801471235166448
"COC(=O)[C@@](C)(NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1
",2.522,0.8148268315710001,2.4584720328485097
"CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1
",0.3935,0.82833360772,2.3467705443746336
"CC[C@@H](NC(=O)[C@H](C)c1ccccc1F)c1nc(C)n[nH]1
",2.62322,0.886141702571,3.4555605832005094
"CCCN1CCO[C@@H]([C@H](O)CCCS(C)(=O)=O)C1
",0.2829,0.742124393061,3.394735279465607
"C[C@H](C(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1)c1cccnc1
",3.5184,0.8412817714730001,2.985777594194067
"CCN/C([S-])=[NH+]\S(=O)(=O)c1ccc(Cl)cc1
",-0.3783,0.466198250563,3.5143320173876877
"CC(C)N1CCO[C@@H](C(=O)Cc2ccc(Cl)cc2)C1
",2.5608,0.8476877468009999,2.7138347430360383
"Cc1cc(C)cc(OCCNC(=O)Nc2ccc3c(c2)COC3)c1
",3.5341400000000003,0.807088581322,2.2293819678696174
"Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cnn(CC(C)C)c1
",3.00802,0.671547058872,2.200827972571373
"C=CCn1c(C)nnc1S[C@@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.75762,0.61432166317,3.4429064221023973
"COc1cccc2c(C)cc(SCC[NH+]3CCCCC3)nc12
",2.71272,0.855055094377,3.5664709533406027
"C[C@@H](O)C[C@@H]1CCCCN1C(=O)Cc1cccc(F)c1
",2.5202,0.918396525639,2.8566902799483334
"CC1CCC([NH+](Cc2nc(N)nc(N(C)C)n2)C2CC2)CC1
",0.6458,0.850545854957,4.327759341094765
"C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C)c(OC)c2)SC1=S
",5.62322,0.306298430048,2.424890562546865
"C[C@H](CNC(=O)NNc1ccc(Cl)cc1Cl)N1CCOCC1
",2.3402,0.716487429633,2.783576552175594
"Cc1cc(C(=O)N[C@@H](C)C(N)=O)sc1C#CCN
",-0.02968,0.6889064530769999,3.3771127276805046
"Cc1ccc(C)c(C[NH+]2CCC[C@@](CO)(Cc3ccccc3F)C2)c1
",2.8426400000000003,0.8519550280249999,4.018739170663888
"CCCOC(=O)c1ccc(N[C@@H]2CC[C@H]([NH3+])C2)cc1
",1.8283,0.801874387447,3.3515732449312288
"CC[C@@H]1CN(CC2(CC(C)C)CCCC2)[C@H](CC)C[NH2+]1
",3.0291,0.784394997313,4.635836983245035
"CC(C)OC(=O)CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S
",4.1462,0.422381520778,2.396349202254232
"c1cc2ncc(C[NH+]3CCC4(CCC4)C3)cc2s1
",2.2552,0.8773090103650001,4.801995443012054
"C[C@@H](O)CN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
",1.9311,0.874588258169,3.201626414124136
"Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C(C)C)c1
",5.07124,0.344966696957,2.425168538232695
"NC(=O)CN(C(=O)N[C@@H]1CCOC1)[C@@H]1CCC[NH2+]C1
",-2.002,0.585080806651,4.44686042441841
"O=C(/C=C/c1cccs1)NNC(=O)Cc1ccc2ccccc2c1
",3.3046,0.557278677413,2.163172584209798
"Cc1occc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]c[nH+]2)C1
",1.42602,0.907517391524,4.313603534460117
"COCCNC(=O)CCc1nc2ccccc2[nH]c1=O
",0.6183,0.7708759960780001,2.065273690128281
"CC(C)(C)S(=O)(=O)CCNC(=O)N1CC[C@](O)(C(F)(F)F)C1
",0.9084,0.807179977884,3.4347162632709507
"CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1nc(SC)ns1
",3.7095,0.787191878902,2.8870144879616984
"O=C(Cc1cccc(F)c1F)N[C@H]1CCN(c2ccccc2Cl)C1=O
",3.0824,0.894970252323,2.659793647755341
"Cc1cc(C)cc(N2CCC(C(=O)[C@@H](C#N)c3nc(C)cs3)=C2[O-])c1
",2.72684,0.8409170248800001,3.673929557932123
"Cc1ccc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)[nH+]c1
",-0.13368,0.774098583403,4.536796681762394
"CC(C)c1onc(-c2c(Cl)cccc2Cl)c1C[NH3+]
",3.5137,0.916772998944,3.0659727258349285
"Cc1ccc(-c2csc(C=C(C#N)C#N)c2)cc1
",4.15408,0.7223727983079999,2.566867914679697
"CC1(C)CC(=O)c2cc(C(=O)NCCCn3cccn3)c(=O)[nH]c2C1
",1.5466,0.813182638509,2.6448002471656533
"Cc1ccc(Cl)cc1-n1nnnc1N
",1.20632,0.7758809350020001,2.3776545501891797
"COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2Cc2ccccc2)cc1
",3.5994,0.5186997494460001,3.3336888725503204
"CC[C@@H]1CCCCN1CC[NH3+]
",0.4928,0.647831378487,3.60174757595108
"O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCCC1
",2.2834,0.779543837913,2.506848537865233
"CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
",1.5576,0.823307466464,2.15074917204986
"O=C([C@@H]1CCCc2ccccc21)N(CCC(F)(F)F)CC1CC1
",4.2975,0.7577947736480001,2.9138808246624244
"CC1=CC(C)=N[C@@H]1C(=O)N1CC[C@H](C2CC[NH+](Cc3cccnc3)CC2)C1
",1.5144,0.8854900238700001,4.710357166597792
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(OC)cc1
",3.4784,0.792974644202,2.3447973690851853
"CC(C)c1nn(C)cc1C[NH+]1CCC[C@@H](CCC(N)=O)C1
",0.6039,0.821767674978,4.567943872325176
"Cc1noc(-c2ccc(C(=O)N3CCCCC[C@@H]3c3cccn3C)cc2)n1
",4.14102,0.6736452049420001,2.7900231155976165
"CCOc1ccc(-c2[nH+]ccn2CCc2ccncc2)cc1CO
",2.4979,0.7253817686640001,3.1741376391548526
"O=C(CCc1c[nH]c2ccccc12)Oc1cccc(NC(=O)C2CC2)c1
",4.0546,0.502232685424,2.0054479510021217
"O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1
",2.0209,0.902239303134,1.8200493570684169
"Cc1cccc(NC(=O)N2CCC[C@H](C(=O)OCC(F)(F)F)C2)c1
",3.3444199999999995,0.839962230176,2.583500210573714
"Cc1cc(C)nc(SCCOc2ccccc2Cl)n1
",3.91794,0.459692931768,2.0182694563450294
"COc1cc(Cl)c(C)cc1NC(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",2.78632,0.837893996543,3.3758019625108533
"C[C@H](O)CC(C)(C)CNC(=O)N[C@@H]1CCC[NH+](C)C1
",-0.2402,0.5768327331800001,4.797588117037441
"COCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O
",2.5833,0.472995424602,2.4746885663867393
"CCc1nn(C)cc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1
",-1.0464,0.744554630723,2.659326469148389
"Cc1ccc(F)c2c(=O)cc[nH]c12
",1.97562,0.658784723868,2.4143320577011327
"CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2C1
",3.3381,0.744711702669,2.3057607948133243
"O=C(O/N=C\c1ccc2c(c1)OCO2)c1ccco1
",2.1992,0.481187947049,2.4173302622058355
"N#CC(C#N)=C(N)[C@@]1(C#N)[C@H](c2cccc(Br)c2)C1(C#N)C#N
",2.3498,0.799160965506,4.2618017087891475
"C[C@@H]1CN(Cc2cc(Br)ccc2[N+](=O)[O-])CC[NH2+]1
",1.1248,0.6802864459990001,3.8460498815266586
"Cc1nc(C2CC[NH+](Cc3cc(O)ccc3Br)CC2)no1
",1.80862,0.889755484303,3.872487466586016
"CCSc1cncc(N(C)[C@@H](C)c2ccncc2)n1
",3.181,0.7719741126369999,3.248823809315672
"CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(F)cc3F)sc2c1
",3.2303,0.758021574355,2.065289447346661
"COc1ccc(-c2noc(CN[C@@H](C3CCCC3)C(F)(F)F)n2)cc1
",3.9559,0.820877493458,2.9499842095878765
"O=C(NNc1ccccc1Cl)Nc1ccccc1-n1cccn1
",3.6743,0.622812357275,2.142122551389446
"Cc1cc(S(=O)(=O)[N-]c2ccc3c(C)[nH]nc3c2)c(F)cc1F
",3.85204,0.763944159049,3.4756606520947115
"C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)[O-]
",-0.0344,0.7768120637270001,3.0114691567562426
"CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
",0.9242,0.830442275492,2.4295256433098142
"c1ccc2c(c1)C[C@H](C[NH2+][C@@H]1CCO[C@]3(CCOC3)C1)O2
",0.8916,0.912784148632,4.987513272750685
"O=C1CCCN1c1ccc(S(=O)(=O)NCC[C@H]2CCCO2)cc1
",1.6608,0.862916182668,2.621061025711376
"Cc1cc(N[C@H](C)C[NH+]2CCCCC2)[nH+]cc1N
",0.26052,0.7350510257070001,5.549327546685028
"CC1(C)[C@@H](NC(=O)c2cnccn2)[C@H]2CCO[C@@H]21
",1.0199,0.858915685339,3.716282201314794
"Cc1ccccc1C[NH+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl
",1.76022,0.781316438067,3.267917175767634
"Cc1ccc(CC(=O)N2CCN(Cc3ncccc3C)CC2)cc1
",2.58534,0.865443901163,1.9378883223846657
"COc1ccc(-c2cc(C(=O)NC[C@@H]3CCOC3)c3ccccc3n2)cc1
",3.6767,0.7317494891590001,2.458526598482793
"COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1OC
",4.6412,0.440277651831,2.0841560653727225
"Cc1ccc(-c2noc(CCC(=O)N3CCC[C@H]3c3nnc4ccccn34)n2)cc1
",3.38402,0.498444277829,2.884361194566642
"c1ccc2c(c1)OC[C@H]2N[C@H]1CC[NH2+]C1
",0.0454,0.735422744601,4.312565625338834
"c1ccc(-c2nnc3sc(COc4cccc5ccccc45)nn23)nc1
",3.98,0.4686274955250001,2.3166430989311166
"Cc1cc(N2CCSC[C@@H]2C)c([C@H](C)[NH3+])cc1F
",2.37872,0.893961886191,4.044518324991511
"CO[C@H](C)C(=O)Nc1cccc(C(=O)N(C)C)c1
",1.3618,0.886950217059,2.268615612295888
"COc1ccc([C@H](O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1F
",4.0985,0.607176125935,2.866337839056998
"C[NH+]1CCC(NC(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)CC1
",-2.3427,0.530606727213,5.261021188811248
"N#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccncc1)Nc1ccccc12
",2.53996,0.8372093355820001,3.2263967444745933
"CC(=O)N(C)c1cccc(NC(=O)N(CC2CC2)[C@@H](C)c2ccccc2)c1
",4.6744,0.772515447541,2.7163791866035343
"CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2Br)nc1[O-]
",3.37232,0.502028641054,2.770691065705224
"[NH3+]Cc1ccccc1OCCCn1cc[nH+]c1
",0.5132,0.740807219607,3.886021966455941
"C[NH2+][C@@H]1CCC2(C[C@@H]1SC[C@H](O)CO)OCCO2
",-1.0698,0.6280152412919999,5.387910159111981
"C[C@@H]1CN2C[C@H](O)C[C@@H]2C[NH+]1Cc1ccc2nccnc2c1
",-0.14800000000000002,0.8356070461310001,4.709180622805858
"Cc1cc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c2ncccc2c1
",1.5925200000000002,0.7335100883939999,2.5111487202328924
"[NH3+][C@H]1C=C([C@H]2CCc3cccnc32)CC1
",1.4421,0.6931888719079999,4.362071289674498
"C[C@@H]1Cc2ccc(-c3cc(CNC(=O)CSc4ncccn4)no3)cc2O1
",2.8635,0.513840471593,3.0065223141595214
"CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-]
",-0.8383,0.7381022234569999,4.904948109087464
"CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C[C@H]1C(=O)[O-]
",1.5329,0.533579195004,3.2957419249315136
"C[C@@H]1CN(C(=O)c2cn(Cc3cccc(Cl)c3)nn2)CC[NH+]1C
",0.3388,0.9003159059450001,3.96244281205313
"Cc1nc(C2(NC(=O)c3ccccc3OC(F)F)CCCC2)no1
",3.17872,0.893514123513,2.583879184080517
"Cn1cc(NC(=O)c2ccccc2COc2ccc(F)cc2F)c(C(N)=O)n1
",2.6285,0.678079447368,2.240626479573905
"COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)cc1
",4.1638,0.538898522315,2.4903973900227956
"NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccccc2n1
",0.7197,0.885321963091,2.5303200808856943
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCc2ccccc21
",2.813,0.9120815945,2.6903946917113863
"COCc1cc([N+](=O)[O-])ccc1N1CCN(Cc2c(C)noc2C)CC1
",2.66824,0.575908773736,2.3750345474194035
"CC(C)c1nncn1CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
",2.3931,0.643829647732,2.421968344402405
"CC1(C[NH2+]Cc2cnc(-c3cccnc3)s2)CCCC1
",2.8488,0.912373183667,3.479347868403172
"NC(=O)c1cccc(C[C@@H]2CC[NH+](Cc3ccc(-n4ccnc4)cc3)C2)c1
",1.6187,0.706749225743,3.96251352192698
"CCc1ccc(NC(=O)C(=O)N[C@H]2CC[C@@H](SC)C2)cc1[N+](=O)[O-]
",2.496,0.481513581967,3.268193002832628
"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1
",3.6936,0.6881248564489999,3.9056912588364363
"CCN(Cc1ccccn1)C(=O)N[C@@H](C)c1cc(OC)c(OC)cc1C
",3.69992,0.797796452052,2.6584094834599408
"COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1
",1.9207,0.6862917698659999,3.3321046085797734
"COc1ccccc1Cc1cc(C)[nH+]c(C2CCN(C(=O)Cc3nonc3C)CC2)c1
",3.04864,0.60396026397,3.2653560804390445
"Cc1cc(N2CCSCC2)ccc1NC(=O)N1CCN(c2cccc[nH+]2)CC1
",2.7164200000000003,0.859727123521,3.1472493833118187
"CCC1(CC)NC(=O)N(CC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)C1=O
",2.7781,0.7789846574379999,3.5085013428668663
"CCNC(=O)CNC(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",-0.5705,0.600325398474,3.5263333273280097
"CSC[C@H](NC(=O)NCCc1ccncc1)c1ccccc1
",3.0276,0.816525673312,2.588461283875347
"O=C([O-])CCC1CCC(O)CC1
",0.0676,0.67112432924,2.9023583446246217
"O=C([O-])c1ccccc1NCCCO
",-0.1556,0.659371569448,2.4313279229702442
"CC[C@H]1CCCCN1C(=O)c1cc(Br)ccc1I
",4.4584,0.617411731147,2.6266828046035813
"CC[C@@](C)(CNC(=O)Cn1ccc(=O)[nH]c1=O)N1CCOCC1
",-0.8463,0.744313955399,3.1676440458162682
"C=C(C)CC(=O)[C@@H]1CN(C(C)C)CCO1
",1.6309,0.667579708376,3.4276008051078906
"CCCn1cc(NC(=O)c2cccc(-c3nnc(C)o3)c2)cn1
",2.90382,0.776155345633,2.230570542204603
"CC(=O)Nc1c(-c2ccc(C)cc2)c(C)nn1-c1ccc(C(=O)N2CC[NH+](C)CC2)cc1
",2.08504,0.666049413185,3.0788786654728586
"CC(C)[NH2+]Cc1cccc(S[C@@H](C)[C@@H](C)O)c1
",2.0198,0.765889599279,4.254300693726643
"Cc1nccn1-c1cncc(NCCCS(=O)(=O)c2ccccc2)n1
",2.24662,0.653934854789,2.51049354386895
"CC[NH+](CC)C1([C@@H](N)Cc2ccc(F)cc2F)CCCC1
",2.0721,0.830807610968,4.075507964561076
"CCc1cnc([C@H](C)NC(=O)Nc2cc(Cl)ccc2N(C)C)s1
",4.3076,0.8078006040219999,2.9385219647723133
"CCCCC1CCC(NC(=O)c2cnn(-c3ccc([O-])nn3)c2C)CC1
",2.52312,0.8565324903329999,2.8487276183617904
"Cc1noc([C@@H]2CCCC[NH+]2Cc2ccccc2)n1
",1.68812,0.918108711609,4.240284966542951
"CCC[NH2+][C@]1(C(=O)[O-])CC[C@@H](OC(C)(C)C)C1
",-0.1839,0.75166357491,5.049505242221628
"CC/[NH+]=C(\NCc1ccc(Cl)nc1)NC[C@@H]1Cc2ccccc2O1
",0.8744,0.434088417415,3.5690378529313547
"O=C1CSC(=S)N1/N=C/c1c[nH]c2ccccc12
",2.3621,0.67645445921,2.802039982204932
"CCO[C@@H](CCNC(=O)C1=Cc2ccccc2OC1)C(C)C
",3.0298,0.8327447841410001,3.0676504975850243
"C[C@@H]1CCN(C(=O)c2cccnc2Cl)c2cc(C(F)(F)F)ccc2S1
",5.2849,0.602567986519,2.9903028020792792
"O=C(Nc1cccc(Cl)c1)OCc1ccc(F)cc1
",4.2278,0.8764642755940001,1.5762438153193905
"COCCc1cc(NC(=O)c2cc(F)ccc2O)n(C)n1
",1.706,0.8864845932700001,2.3192226655250074
"COc1cc(CNC(=O)c2ccc3c(c2)CCC(=O)N3)ccn1
",1.9049,0.909061425517,2.179981731015792
"Cn1ncc(C[NH+]2CC(C(C)(C)C)C2)c1N
",0.0631,0.765363813554,4.137261662161518
"Cn1cc(NC(=O)[C@@H]2CCC(=O)N2)cn1
",-0.3628,0.721658838607,2.8419098160969014
"N#Cc1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1F
",2.51288,0.8038141716680001,2.2552068736702733
"CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(C(F)(F)F)n3N)cs2)cc1
",4.0065,0.442124152504,2.733905113828918
"OC[C@@H]1CCO[C@H]1c1ccc(OC(F)(F)F)cc1
",2.6551,0.906388069702,3.1017876248345244
"CC(C)Cc1nnc(NC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)s1
",2.1114,0.850811982487,3.3662167486520245
"CCc1ccccc1N1C[C@H](/C([O-])=N/S(=O)(=O)c2cccs2)CC1=O
",1.8111,0.591075450869,3.306711669733364
"Cc1ccc(Cl)cc1N1C(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])s2)C2=C1CC(C)(C)CC2=O
",5.559,0.453407291304,3.4208695878511044
"O=C(NCC(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)CC1)c1ccccc1
",1.6196,0.777925801887,2.959393157119438
"O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)OCc1nnc(-c2ccccc2)o1
",3.9178,0.459555810759,2.4398223664262653
"CC[C@@H](C)c1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(N(CC)CC)cc3)C2=O)cc1
",5.553,0.581224807283,3.084711962357176
"C[C@@H](C#N)Sc1nc(CN2CCOCC2)nc2ccccc12
",2.46618,0.637579951158,2.9000105627215
"COc1ccc(CCN/C([O-])=C(\C#N)C(=O)c2cccc3cn[nH]c23)cc1
",1.68198,0.288725774473,2.8826989888110486
"CCOCCCc1nnc(Br)s1
",2.2697,0.754327065368,2.619270520683856
"C[C@@H]1CCC[C@@H](NS(=O)(=O)c2cccc(C#N)c2)C1
",2.41528,0.922770365635,2.849616834674819
"C[NH+](C)Cc1noc(CCCCC(=O)[O-])n1
",-1.8232,0.5885972554519999,4.109602321502178
"CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(=O)n(C)c1=O
",2.5727,0.391610679829,2.6366592109745888
"c1ccc([C@@H]2OCC[C@H]2CNc2cc(-n3ccnc3)ncn2)cc1
",2.852,0.77691243171,3.3711680028326283
"Cc1cc(F)ccc1C[NH2+]C1CCC(Oc2ccc(C#N)cn2)CC1
",2.8544,0.903565907731,3.337708928484336
"O=C(c1cn(Cc2cccnc2)nn1)N1CCN(Cc2ccon2)CC1
",0.6674,0.677177548258,2.54303068826486
"Cc1cnc(C[NH+]2CCCC[C@H]2Cc2ccccc2)o1
",2.16312,0.926585588447,4.274784859944607
"C[C@H]1C[C@@H](C)CN(C(=O)C[NH+](CCC#N)CC(C)(C)C)C1
",1.33558,0.840747227214,4.676108004029128
"Cc1ccccc1NC(=O)CSc1c(C(C)C)cnc2c1c(=O)n(C)c(=O)n2C
",2.79482,0.647459381008,2.465520228239823
"O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1
",3.0884,0.713300403387,3.1160503345325283
"C[C@@H](CC#N)N(C)C(=O)c1cc(C(F)(F)F)ccc1N
",2.66178,0.8645783521179999,2.9319372095060623
"O=C(C[NH2+]Cc1ccc(F)c(Br)c1)NC1CC1
",0.9302,0.847362937457,3.2670832757849104
"CN(CCc1ccncc1)c1cnn(C)c(=O)c1Br
",1.6167,0.865332105314,2.6099679565869263
"O=C(NC(=S)Nc1ccccn1)c1ccc(Cl)cc1
",2.8618,0.8293256009759999,1.7882515076270806
"COc1ccc(-c2nc(C[NH+](C)[C@H](C)c3nc(C)cs3)c(C)o2)c(OC)c1C
",3.51646,0.640196113205,4.093844366881896
"C[NH+]1CCC(NCc2ccc(Br)cc2N2CCOCC2)CC1
",1.0524,0.842990870091,3.38037215526368
"O=C(c1ccc(S(=O)(=O)CCCO)nc1)N1CCCC1
",0.4737,0.871241265381,2.269245190995834
"CN(C(=O)c1ccc(-c2ccco2)[nH]c1=O)c1ccc(Oc2ccccc2)cc1
",4.7038,0.515339737593,2.2784176687739723
"Cc1c([C@H](C)N[C@H](C)C(=O)N2CCNC2=O)sc2ccccc12
",2.80062,0.8997838273280001,3.289748529508752
"COc1ccc(-c2nc3n(n2)[C@H](C(=O)Nc2cccc(C)c2)CC(=O)N3)cc1
",2.78412,0.724154625299,2.988878884812792
"COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)Cc1ccccc1
",3.6948,0.649692486887,2.018972736839362
"Oc1c([C@H](Nc2cc(C(F)(F)F)ccc2Cl)c2cccnc2)ccc2cccnc12
",6.2091,0.403916534393,2.913255655693748
"Cc1ccc(OC(F)F)c(CN2CCN(c3nc(C)ns3)CC2)c1
",3.0785400000000003,0.815405732954,2.4512024872479383
"Cc1ccc(F)cc1NC(=O)[C@H](C)[NH+]1CC[C@H](C)[C@H](O)C1
",0.7467199999999999,0.783554085828,4.444736500929813
"Cc1cc(NC(=O)c2csc(Nc3cccnc3)n2)no1
",2.83042,0.7641077063320001,2.3200968360689918
"Cc1ccc(C)n1-c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",2.01104,0.939416200159,2.652593084277809
"CC(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-]
",0.7403,0.659643098336,3.2687663352534218
"C[C@H](Sc1nncn1-c1ccccc1)C(=O)NCC1CCCCC1
",3.4444,0.7984300959430001,2.6169426880961897
"COc1cc(CNC(=O)Nc2ccc(F)cc2Cl)ccc1OCCO
",3.1805,0.6907752162880001,1.944224422989828
"NC(=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc(-c2ccccc2)cc1
",3.5192,0.778982161818,2.6148922042500207
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CN2CCOc3ccc(Cl)cc32)C1
",0.7206,0.864830326821,3.9448603268460287
"CC[NH+]1CCN([C@@H]2CCCC[C@@H]2C#N)CC1
",0.28918,0.7450728335269999,4.805750145762848
"CC(=O)N[C@H]1[C@@H](Oc2ccccc2C(=O)/C=C/c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O
",2.7035,0.495129837677,3.8654602275696
"O=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C\c1c[nH]c2ccccc12
",4.5418,0.36811731675,2.4845502524693472
"COc1ccccc1[C@H](C)[NH+](C)CCCN1C(=O)NC(C)(C)C1=O
",0.9914,0.741600480475,3.922088979163989
"CC[C@@H](C(=O)NCc1ccc(F)cc1)n1nc(C)c2sc3ccccc3c2c1=O
",4.326219999999998,0.511519172743,2.8734938836225723
"Cc1ccc(OCCCOc2ccc(C#N)cc2)nc1
",3.1096,0.7456070917759999,1.9817524001659732
"COc1ccccc1OC1CN(C(=O)[C@H]2CNCC(=O)N2)C1
",-0.6272,0.8071660376950001,2.9442678673120715
"Cc1nnc(N(CCC(C)C)C(=O)Cc2ccon2)c2ccccc12
",3.54802,0.670802235395,2.831107574204811
"CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Cc1cccs1
",4.8634,0.448602731077,2.3620299540483423
"Cc1ccc([C@@H](C)NC(=O)N(C2CC2)[C@H](C)c2ccco2)cc1F
",4.723319999999998,0.823556561263,3.161279716119341
"COc1cccc(CC(=O)NCc2cc(-c3ccccn3)n(C)n2)c1
",2.3496,0.750865731064,2.2202685438689507
"C[NH+]1CCN([C@@H]2CC[NH+](Cc3cccc(Cn4cccn4)c3)C[C@H]2O)CC1
",-1.7202,0.62212460013,5.210925871933799
"CCN(C(=O)c1cc(C(C)C)n(C(C)(C)C)n1)c1cccnc1
",3.8232,0.834998463484,2.6653330732219733
"O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)[N-]c2nccs2)cc1
",3.6101,0.7242702551369999,3.397091643309814
"COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(Cc1ccccc1)c1nccs1
",3.4554,0.431133863011,2.367621710825876
"O=C(NCc1ccc(-n2ccnc2)nc1)C(=O)Nc1ccc(-c2ccccc2)cc1
",3.1892,0.498939772762,2.1527140677032257
"CC[C@H](C)n1ncc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)c1C1CC1
",4.5003,0.7573457538680001,3.17955586322724
"CNC(=O)[C@@H](C)CN(C)[C@H](C(=O)NC(N)=O)c1ccccc1
",0.2365,0.716800268943,3.0942179758468367
"[NH3+][C@@]1(CO)CCC[C@H](SC2CCCCC2)C1
",1.9679,0.8015265440420001,4.361086935060508
"COc1ccccc1[C@H]1CCN(c2ccc(C#N)cc2[N+](=O)[O-])C1
",3.46898,0.621812752773,2.631698092103946
"CC(C)(C)Oc1ccc(C(=O)n2ncc(C#N)c2N)cc1
",2.20278,0.9145297585299998,2.4272816771123327
"C[C@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N1CCOC(C)(C)C1
",2.2512,0.911217949422,2.7535914499531446
"Cc1c(C(N)=O)nnn1-c1ccccc1Br
",1.4371200000000002,0.913846373218,2.23817190192176
"Cc1n[nH]c(C)c1NC(=O)CN1CCN(c2cc(Cl)ncn2)CC1
",1.23064,0.816505515908,2.4372667406416024
"C[C@H]1CCCC[NH+]1CC(=O)N(C)c1nc2ccccc2s1
",1.7164,0.94467191211,4.190436126967086
"Cc1cc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3n2C)no1
",3.64242,0.707958778496,2.736766882354731
"CCc1cc(NC(=O)CCc2c[nH]c3ccc(C)cc23)[nH]n1
",3.33312,0.663050071328,2.5801826978460958
"CCOc1cc2c(cc1CSCc1nnnn1-c1ccccc1)O[C@H](C)C2
",3.8178,0.599974561462,2.9714266958537774
"COc1ccccc1SCC(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1
",2.6973,0.708502186442,3.355054720232892
"COc1ccc(OCc2nc(C(=O)N3CC[C@@H]3c3ccc(F)cc3)co2)cc1
",3.9885,0.622442468253,2.6735875386589427
"CCC[NH2+][C@H](CC)Cc1ncnc2c1CCCC2
",1.6499,0.838529984735,4.22982234306512
"C[C@@H](Cc1cccs1)N(C)Cc1ccccc1C[NH3+]
",2.553,0.8610674087710001,3.241139193931056
"Cc1cccc(NC(=O)CCOc2cc(C)ccc2[N+](=O)[O-])c1
",3.61924,0.6352172331229999,1.885550349896912
"COc1ccc(S[C@H](C)C(=O)NCc2ccc[nH+]c2N2CCOCC2)cc1
",2.1429,0.739154454101,3.4628734114556057
"O=C(CC1CC1)NCc1ccc(C(=O)[O-])o1
",0.0594,0.784262405668,2.6653383354881917
"CCC(=O)N1CCc2cc(C(=O)NNC(=O)c3cc4c(s3)CCC4)ccc21
",2.6107,0.7976689285420001,2.4033217660338253
"CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)n1c(N)nnc1SCc1ccccc1
",5.0492,0.4858691081180001,2.706751121911136
"CN1C(=O)C[C@H](C(=O)Oc2ccc(C(C)(C)C)cc2)[C@@H]1c1cccnc1
",3.5041,0.612341443567,3.121812765229348
"CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(O)cc1
",2.2455,0.694887019469,2.6610718187252194
"Cc1cc(NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
",4.733219999999998,0.747694315844,2.111993091380264
"CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC
",4.1233,0.752149697739,2.039142139837738
"O=C(N/N=C\[C@@H]1CC=CCC1)c1cc(Br)ccc1O
",3.2266,0.5016541017580001,3.0828597067515684
"O=C(CCc1ccccc1)N1CCC([C@@H]2CC=CCN(Cc3ccccc3)C2=O)CC1
",4.4627,0.624195453748,2.7808201303966498
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2nc3c([O-])n(C)c(=O)n(C)c-3n2)C1
",-2.4247,0.700998949542,4.764010982530563
"O=C(Nc1ccccc1)c1cccc(CN2CCOC[C@H]2C2CC2)c1
",3.5497,0.8861635315899999,2.4808251184764014
"Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCOCC1
",2.40732,0.886717240117,1.9519112597481687
"COC1CC[NH+](CCNC(=O)C(=O)Nc2cnc(-c3ccccc3)s2)CC1
",0.5585,0.6427240436230001,3.5946916423113944
"Cc1cc(C)cc(CSc2ccc(C(N)=[NH2+])cc2)c1
",2.06014,0.510195447934,2.571478261376475
"CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sccc1C#N
",2.72498,0.6192920551359999,2.3893187202328914
"COc1cc(OC)cc([C@H]2CCN(S(=O)(=O)c3cccnc3)C2)c1
",2.277,0.8306950508419999,2.6070967346378837
"COc1ccccc1[C@@H](NC(=O)CCc1ccccc1C)c1noc(C)n1
",3.53344,0.6767548675130001,2.7957615002898475
"CC(C)[NH+](CC(N)=O)Cc1ccc(Br)cc1F
",0.8668,0.845854774864,4.00991426814453
"O=C([O-])C[C@@H](C(=O)N(c1ccccc1)c1ccccc1)N1CCOCC1
",1.1921,0.789639456891,3.077863021921482
"C[C@@H](CS(C)(=O)=O)N(Cc1c[nH]nc1-c1ccc(F)cc1)C1CC1
",2.6133,0.830210284126,3.3806379728114737
"CCN(C(=O)c1cnc([C@@H]2CCCO2)s1)[C@H]1CCCC[C@@H]1C
",4.0354,0.809755847314,3.7658547737507497
"Cc1cc2ncn(C(=O)[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)c2cc1C
",4.30826,0.636807385159,2.9446154942958422
"CC(=O)N(C)c1cccc(NC(=O)[C@H]2CCC[NH+]2Cc2ccccc2)c1
",1.8553,0.868614405388,3.901511933628514
"C[C@@H]1CCN(C(=O)NCCn2c(=O)[nH]c3ccccc32)C[C@@H]1O
",0.7419,0.792764171611,3.1159890842424787
"O=C(c1ccc(Br)o1)N1CCN(c2ccccc2O)CC1
",2.7101,0.899873971756,2.0589274665860167
"COC(=O)[C@@H]1CN(C(=O)c2ccc(Br)s2)C[C@H]1C
",2.3917,0.781869945376,3.1898743689475535
"CC(=O)Nc1cc(NCC(=O)N[C@H](C)c2ccccc2Cl)c(F)cc1F
",3.8659,0.688312895382,2.590094640556366
"Cc1ccc(C[NH+]2CCn3c(nnc3C(F)(F)F)C2)s1
",1.26552,0.917115295695,4.435339470706402
"C[NH+](C)[C@H](CNC(=O)CCc1nc2ccccc2s1)c1cccc(F)c1
",2.37,0.669396220456,3.4003063649568235
"C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]
",-0.8548,0.691289024574,3.4911724076011588
"COC[C@@](C)(O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
",0.5531,0.820077187558,2.937209785537563
"CS(=O)(=O)c1ccc(/C(N)=N/OCCn2cc[nH+]c2)cc1
",0.0428,0.362086380243,3.4827870363382982
"O=C(c1ccccn1)N1CCC(C(=O)N2CCc3nc(-c4ccccc4)oc3C2)CC1
",3.1737,0.645889115208,2.4632771609143163
"O[C@H](Cc1nccs1)c1cccc(Cl)c1F
",3.2117,0.90204418588,2.8845900078061533
"O=C([O-])c1coc(-c2csc(-c3ccc(Cl)cn3)n2)c1
",2.482,0.741800379566,3.031902839925851
"Cc1cnn(-c2ccc([C@H](C)NC(=O)N(C)CC(F)F)cc2F)c1
",3.28732,0.892505638076,3.1056636855602644
"COCCOc1ccc(NC(=O)Nc2cccc(C)c2)cc1F
",3.80332,0.772187096102,1.802628530370285
"C[C@@H](Cc1cccs1)n1c(=S)[nH]c2cnccc21
",3.95909,0.7088390431180001,3.190109325313641
"CC[NH2+][C@@H](c1sccc1Br)[C@@H](C)c1ccccn1
",3.3337,0.8808674041519999,4.178994176870724
"CCn1cc(Nc2scc(-c3cnn(C)c3)[n+]2CC)cn1
",2.416,0.7365650057780001,3.1582659281244774
"Cc1ccc(C(=O)COC(=O)c2ccc(NS(C)(=O)=O)cc2)s1
",2.46772,0.635953643126,2.0523155971496583
"COc1ccc(CSc2cc3ccccc3[nH]2)cc1C[NH3+]
",3.2107,0.7000105736390001,2.8598380718823577
"CS[C@H]1CC[C@@H](NC(=O)N(Cc2ccco2)C[C@@H]2CCCO2)C1
",3.2543,0.8508756753,3.608073124915881
"CCN1C(C(=O)c2ccccc2)=C(N(C)C)c2ccccc2S1(=O)=O
",2.8239,0.785350617922,2.5837141124308243
"N#CCCN(Cc1ccco1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
",3.17898,0.8319395781000001,2.9401078788582278
"Oc1ccc([C@@H]2[NH+]=NC=C2c2ccccc2)c(O)c1
",1.7264,0.7685180383269999,3.672301944513807
"CCCc1ccc(C(=O)NC[C@]2(O)CCSC2)cc1
",2.2369,0.870939531699,2.8720238093156714
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C[C@@H]1OC(=O)c2ccccc21
",3.40714,0.679906439572,2.741718115582021
"O=C1[C@H](Nc2ccc3c(c2)OCCCO3)CCCN1Cc1ccccc1
",3.451,0.8962101633600001,2.6066224704729297
"COC(=O)[C@H]1CN(c2ccnc(C(N)=O)c2)C[C@H]1C
",0.4258,0.816003038257,3.2333842902961205
"Cc1cc(C(=O)N2CCOCC2)n(CC(=O)N[C@@H](C)c2ccccc2)n1
",1.54132,0.8898880841850001,2.606343579094037
"O=C(C[NH+]1CCC[C@H]1[C@H]1CCCCC1=O)NCC(F)(F)F
",0.4715,0.80958884266,4.722585040785475
"CCNC(=O)CO[C@@H]1CC[C@@H]([NH3+])C1
",-0.6979,0.637930345503,4.025803795005282
"Cc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)s1
",4.53702,0.6345409844259999,2.0657429899151456
"Cc1cc(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)no1
",0.75422,0.691687712956,2.2965378207124267
"C[NH+]1CCCN(C(=O)c2nc3sccn3c2CN2CCCC(F)(F)C2)CC1
",0.9875,0.850772607393,4.242312349440697
"C[C@H](Cc1ccccc1F)C(=O)NNC(=O)CC1CCCCC1
",3.1221,0.80831574881,2.6123526663783987
"O=C(C[C@H](O)c1ccccc1)Nc1cccc(N2CCCCCC2)c1
",4.1292,0.82888497543,2.334014159572291
"O=c1c(O)csc2ccccc12
",1.9671,0.6728818053829999,2.254509887199694
"C[C@H]1C[C@@H]1C(=O)N1CCN(CC(=O)NC(N)=O)CC1
",-1.0185,0.719517500844,2.8394222645390723
"CCOc1ncccc1NCc1cc(C)n(CC)c1C
",3.53064,0.854400924339,2.3372916195672615
"CC[C@H]1C(=O)NCC[NH+]1Cc1ccc(O)c(Cl)c1
",0.3389,0.758037495877,4.5636340863729865
"C=CCO[C@H](C)C(=O)Nc1c(C)cccc1C
",2.83304,0.788598890139,2.5108472447331582
"CC(=O)N(C)C1CC[NH+](Cc2ccc(-c3ccccc3Cl)o2)CC1
",2.6256,0.919967297468,3.4807597270669413
"C[C@H]([NH2+][C@@H](C)c1ccc(C(F)(F)F)cc1)c1ccncc1
",3.486,0.898705926486,3.7059921481872458
"CCC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4cnccn4)CC3)ccc21
",2.0214,0.839239265816,2.938180629803222
"Cc1cc(F)ccc1CCNC(=O)N[C@H]1CC(=O)N(CC(F)(F)F)C1
",2.13902,0.792583158309,2.8984941261005273
"Cc1nc(NC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)oc1C
",3.2875400000000004,0.7423615702259999,2.631022720232892
"COC(=O)c1ccccc1NC(=O)N(C)Cc1nccs1
",2.5936,0.879027410174,2.147480387055376
"C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
",2.34938,0.8648551943610001,2.8252657378237918
"Cc1cc2occ(CC(=O)OCC3(C)COC3)c2cc1C
",3.17184,0.7992257487369999,2.656054230511744
"CN[C@]1(C#N)CCC[C@@H](n2nc(C)c(Cl)c2C)C1
",2.75022,0.890743196291,3.7870815902976327
"Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(C)c3Cl)CC2)cc1F
",4.60214,0.603567921987,2.194747660733233
"CNc1cc(CN2CCSC[C@H]2C)ccc1[N+](=O)[O-]
",2.5738,0.677181358507,2.985856803993949
"CCCCN(CC)C(=O)C[NH+](C)[C@@H]1CCS(=O)(=O)C1
",-0.6632,0.706396337787,4.4100919477969915
"N#CCC(=O)Nc1cc(Cl)ccc1N1CCOCC1
",2.02878,0.923770622861,2.1295899691655418
"C[C@H](NC(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1)c1ccccc1
",4.4119,0.625851174523,2.6233296244733566
"CCC[C@@H](C#N)NC(=O)COc1cc(Cl)cc(Cl)c1
",3.18068,0.864752751977,2.758553197875827
"COCCOc1ccc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)cc1
",2.4547,0.826397642628,2.697659830953331
"O=C(Nc1ccc(Cl)cc1)Nc1ncn[nH]1
",2.1021,0.75106096654,2.0302471375556905
"COc1ccc(N2C(C)=NS(=O)(=O)c3cccnc32)cc1Cl
",3.0024,0.8331907211570001,2.619967241171624
"Fc1ccc(Cn2ccnc2-c2cnccn2)cc1Br
",3.29,0.7260924931999999,2.376129057990907
"CCOC[C@@H]1CCCN(C(=O)NCC(C)(C)C[C@@H](C)O)C1
",2.2416,0.7596071989200001,3.3447111067241733
"Cc1nc(CN(C(=O)CCCn2ccnn2)c2ccc(F)cc2)cs1
",3.19572,0.640181323404,2.5516954669458745
"CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)C1
",2.1731,0.84050539528,3.794313875082493
"Cc1ccsc1[C@@H]1CCN(C(=O)c2nc3c(s2)CCCC3)C[C@H]1O
",3.38242,0.873618168184,3.4982067152072087
"C[NH2+]C[C@@H](C)C(=O)Nc1ccc(F)cc1Br
",1.356,0.873169746496,3.4728930489510534
"CCn1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1=O
",2.9157,0.863829308001,3.1723247464403888
"COc1cccc(/C(C)=C/C(=O)OCCn2ccccc2=O)c1
",2.5036,0.606454679749,2.2699191812578583
"O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCOCC1
",1.551,0.7053065221889999,2.4299496304770742
"COc1cc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccccc4)c32)ccc1OCc1ccccc1
",5.1384,0.431058423204,2.8583545023496657
"O=C(C[NH+]1CC=C(c2c[nH]c3ccccc23)CC1)NCCOc1ccccc1
",2.0351,0.555515598731,3.5743404580287312
"COc1cc(/C=N/N=C2\NC(=O)[C@@H](CCO)S2)ccc1O
",0.7047,0.558235042889,3.5898124019121544
"CCNC(=O)N1CCc2ccc(NC(=O)N3CCOC[C@@H]3CC(C)C)cc21
",3.0574,0.8407273097779999,3.0248381420691204
"COc1ccc(-n2cc(CNc3ccc(Cl)cc3C#N)nn2)cc1
",3.4130800000000003,0.7548961150660001,2.2590307973010564
"CC(=O)NCCCN(C)C(=O)C1C[C@H](C)O[C@@H](C)C1
",1.1746,0.7725753213809999,3.243523622005136
"CC1CC[NH+](CC2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)CC1
",3.0378,0.8355078355840001,3.3093069241506403
"COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)[C@H]1[NH+]=NC(=O)c2ccccc21
",-2.9731,0.491632107009,4.697046343718792
"O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)C1=NC=CC1
",4.7755,0.462350668927,2.654979777308066
"O=C(N[C@H](CO)c1ccco1)[C@H](O)c1ccccc1Cl
",1.8162,0.790968300551,3.0863064887395413
"C[NH+](CCNc1ncccc1C(=O)N1CCc2ccccc21)C1CC1
",1.3735,0.8461047497149999,3.5797196917113863
"CCC[NH+](C)CCCN1CCOCC1
",-0.3666,0.654620233684,4.0640644258422665
"N#Cc1ccc(N)c(N2CCOCC2)n1
",0.37208,0.7307969287270001,2.5183567323996225
"C[C@H]1CCC[C@@H](N(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1
",3.9676,0.859126302865,2.84865600847259
"Cc1cc(OCC(=O)N2CC[NH+](C)CC2)ccc1Br
",0.49322,0.894286701611,3.3206649086914264
"CC[NH2+][C@@H](Cc1cccc(O)c1)Cc1c(F)cccc1Cl
",2.9218,0.838300518749,3.4573985818339263
"CC1CCC([C@H]2OCCC[C@H]2C[NH2+]C(C)C)CC1
",2.5797,0.8176676842730001,4.16252539859018
"CSc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
",3.02928,0.849466711565,2.1935223900227956
"Cc1noc([C@H]2CCCN(C(=O)COc3ccc(F)c(Cl)c3)C2)n1
",2.95552,0.836941041065,2.7356989970813235
"CC[C@H]1SC(=S)N(CCC(=O)Nc2ccc(-n3nncc3C)cc2)C1=O
",2.5432200000000003,0.7636535388510001,3.1047645941027247
"CCCc1c(C[NH2+]C)cnn1[C@@H](C)CC
",1.4998,0.7657208703120001,4.204369022743913
"Cc1cc(NCc2cccc(OC(C)C)c2)n2ncnc2n1
",2.83202,0.7788177987270001,2.3435035769669774
"c1ccc([C@@H](CNc2ncnc3ccccc23)N2CCOCC2)cc1
",3.1152,0.7667811714899999,2.5280250763267698
"CS[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ccc(F)c(F)c1F
",2.4427,0.660026697811,3.3352104791062884
"COc1ccc(O[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)c(CCl)c1
",3.1686,0.7660788534190001,3.226177559327829
"Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1
",3.46232,0.617120264708,3.232010900541876
"CCC(CC)C(=O)Nc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1
",2.3988,0.829224794604,2.006475985340522
"Cc1nnc2ccc(-c3cccc(NC(=O)CCCc4ccccc4)c3)nn12
",4.06112,0.534338211468,2.113811297007878
"CCSc1cncc(N2CCOC[C@@H]2CC)n1
",2.2038,0.7713496415119999,3.2806811127285176
"c1cncc(CNCCC[NH+]2CC3(CC3)C2)c1
",0.24,0.704877096257,3.97006415825442
"COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O
",6.1269,0.272761610562,3.2989924418088186
"COc1ccc(C(=O)NCCNC(=O)Cc2cc(C)on2)cc1
",1.0803200000000002,0.755358422218,1.9598462818495737
"Cc1ccc([C@@H]2CN(C(=O)c3ccccc3F)C[C@H]2NC(=O)C2CC2)cc1
",3.26852,0.887920523547,2.8260553914498616
"COc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OCC#N
",1.54038,0.638372942874,2.659269880379119
"CC1CCN(C(=O)N[C@@H](C)[C@@H]2CCCC[NH2+]2)CC1
",0.9323,0.767833321824,4.170808656508733
"CCOc1ccccc1[C@@H](C)[NH2+]Cc1cc(F)cc(OC)c1
",3.0576,0.843107689332,3.2842579417537583
"COc1ncccc1CN1C[C@H](C)[NH2+][C@@H](C)C1
",0.2462,0.83739181995,4.094363319144705
"C[C@@H](NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccccc1Cl
",1.9195,0.744124248994,2.1791021206039805
"Cc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)[C@@H]2C)cc1
",2.56012,0.8414288742899999,2.5810546415441618
"CN(CCCn1cccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2
",1.1088,0.651001213733,5.0661199079733725
"Cn1c(CNC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)n[nH]c1=S
",3.19239,0.625032401287,2.867272555024588
"CNc1ncccc1C(=O)N(Cc1ccc(OC)c2ccccc12)C(C)C
",4.3359,0.6783507984139999,2.2590332492874143
"CCc1ccc(Cl)c(CC)c1NC(=O)NCC[NH+]1CCC(OC)CC1
",2.28,0.6925449740240001,3.5818031043085097
"O=C(NCCNC(=O)c1cccnc1)NCc1cnn(-c2ccccc2)c1
",1.4965,0.558449796643,2.1367022033180607
"COc1ccc([C@@H]2CCCN2C(=O)CN2CCOC(C)(C)C2)cc1
",2.4695,0.84878211523,2.713245829660508
"CC(=O)Nc1cccc(-c2nc(-c3ccc4ncn(C(C)C)c4c3)no2)c1
",4.2926,0.56171400838,2.3494602275722887
"CC(C)Cc1ncc(CN2CCN(c3ncnc4ccsc34)CC2)s1
",3.6685,0.664358562295,2.665227632383175
"CC[C@H]1CNc2c(C)cc[nH+]c2N1
",1.4251200000000002,0.68936446462,4.920911220096583
"C=C[C@H](C[C@@H](C)CCl)n1nnc2ccccc21
",3.4234,0.588209845,3.5853123576062425
"C[NH2+]C[C@H](O)[C@@H]1CCCc2cccnc21
",0.0556,0.756257976941,4.314667020687672
"COC(=O)c1cc(Cl)nc(-c2ccccc2)c1
",3.1886,0.595517557845,1.7673435049174788
"CCC1CCC([C@H](C)[C@@H](C)[NH2+]C(C)C)CC1
",3.1992,0.7301832955859999,4.105324953260709
"O=C(NCC(F)(F)F)[C@H]1CCC[NH+](CC2=CCCOC2)C1
",0.3065,0.751152641672,4.770588565037492
"Cc1ccc2[nH+]c(Cn3nc(-c4ccc(F)cc4)oc3=O)cn2c1
",2.06592,0.581546830109,3.409535814023462
"COc1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc1C(=O)[O-]
",2.8836,0.812292826253,2.435022444540081
"C#CCNCC(=O)N[C@H]1C[C@@H]1c1ccccc1
",0.8815,0.588967479713,3.083739967496353
"COCCN1CCN(C(=O)c2ccc(C)cc2Br)CC1=O
",1.68832,0.832701182702,2.1932298273287216
"CCC[NH2+][C@@H]1CC[C@@H](N(CC(F)(F)F)C2CC2)C1
",1.9076,0.7821101135680001,4.688169502385544
"CC[C@@H]1CCCCN1C(=O)c1cc(C)nc2c1cnn2-c1ccccc1F
",4.27272,0.667035728533,2.7591087530370992
"CCN(CCC#N)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC2
",1.51988,0.8309503285940001,2.4319987418021416
"Cc1nc(C)c(CNCCc2cccc(Cl)c2)s1
",3.74564,0.8196397118619999,2.100746647711372
"N#Cc1cccnc1OCC[C@H]1CCC[NH2+]C1
",0.69558,0.845237180393,4.069511191221453
"C/[NH+]=C(/NCCc1csc(C)n1)NCc1ccsc1
",0.50132,0.567343647953,3.3610718805874558
"Cc1ccc(C(=O)CSc2ccc(NC(=O)C3CC3)nn2)c(C)c1
",3.4169400000000003,0.630648399378,2.2549623103045993
"O=C(Nc1ccc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1
",2.8513,0.407171653372,3.998391797278133
"NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1
",2.3132,0.656518677041,2.4791862890425933
"CC(C)Cc1ccc(CC(=O)Nc2ncn[n-]2)cc1
",1.8135,0.892742115484,3.1236258666014396
"CCc1nc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n[nH]1
",-0.3738,0.838935711099,3.3869878846663743
"CCOc1ccc(N[C@@H]2CCCS[C@@H]2C)cc1
",3.7813,0.8533285375990001,3.055762259490073
"CS[C@@H]1CC[C@@H](NC(=O)N[C@@H]2CCCc3ccccc32)C1
",3.6473,0.871161197529,3.3398901153604204
"CC1(C)CCC[C@@H]1[C@@H]1CC[NH2+]C1
",1.396,0.615669291872,4.958391805499317
"O=C(CNc1cccc([N+](=O)[O-])c1)N1N=C(c2ccco2)C[C@H]1c1ccco1
",3.5706,0.50382612167,3.029387538658944
"Cc1noc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
",2.11392,0.7790280328210001,2.325537036905841
"COc1ccc(CNC(=O)N2CCN(c3ncccc3F)CC2)cc1C
",2.56952,0.910638902793,2.1110213813555525
"Cc1cc(C)cc(OCC/C([O-])=N/S(=O)(=O)c2ccccc2F)c1
",2.35914,0.5922236708640001,2.711577559234774
"COC(=O)c1cc(=O)[n+](Cc2cccs2)c(NCc2cccs2)s1
",2.9658,0.523316593922,3.1783030381037314
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1nnc(-c2ccno2)o1
",0.4772,0.866346921183,3.163911009573666
"Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
",2.67252,0.33554935553000004,2.6916864607985223
"O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1ccco1
",2.5375,0.777231329949,2.8668727537619465
"C[C@H](Sc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
",4.4355,0.6153006127589999,2.5459624243127728
"CCc1nc2n(n1)C[C@H]([NH2+]Cc1nc(-c3ccccn3)no1)CC2
",0.3639,0.7429775091449999,4.075207380868207
"Cn1cnc([N+](=O)[O-])c1S(=O)(=O)NCCc1ccccc1F
",0.9884,0.637255607914,2.5831618187252183
"CCCCNC(=O)Cc1ccc2ccccc2c1
",3.2986,0.785640495747,1.5934385029149922
"O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(F)cc1Cl
",2.151,0.654479971206,2.2102351826649382
"COc1cc(NC(=O)Cc2c(F)cccc2F)cc(OC)c1OC
",3.1718,0.867055279534,1.95713210468932
"Cc1cccc(C)c1-n1nnnc1C[S@](=O)Cc1noc(C(C)C)n1
",2.23444,0.665963175467,3.4808863950080893
"CCc1ncnc(N2CCC(OCc3ccccc3OC)CC2)c1F
",3.3723,0.7878170781020001,2.4782166207920278
"COc1ccc(C(=O)[C@@H](C)Oc2ccccc2C#N)cc1
",3.21708,0.777365627631,2.273158164624018
"CCn1c(C)cc(C(=O)CN2CC[S@](=O)C(C)(C)C2)c1C
",2.15044,0.803166916996,3.542355757285595
"Cc1cc(O)ccc1NCc1cccc(C2CC2)c1
",4.1901199999999985,0.769195812249,1.9018668922424649
"O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1
",4.1717,0.7883225793299999,1.8725319186134577
"C[C@H]1CC(=O)c2cnc3c(c2C1)c(=O)[nH]c(=O)n3CCCN1CCOCC1
",0.5721,0.8590022127,3.1373407210690685
"C[C@H](c1ccc(F)cc1)N(C)C(=O)NCCCNS(C)(=O)=O
",1.4674,0.750117029958,2.6369455936862987
"CC(C)(C)c1ncc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)s1
",2.1118,0.901472268213,3.2821331448933666
"Cc1cccc(C)c1NC(=O)CCCN1CCOC[C@@H]1C1CC1
",3.13294,0.864786093626,2.727145802473073
"COc1ccc2c(c1)CCC[C@H]2CC(=O)N[C@@H]1CCC[C@@H](C)C1
",4.2001,0.868319648354,3.1357976630643
"O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C\c1ccco1
",1.8131,0.657058907426,1.9975751588937083
"COC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
",3.5715,0.837383527219,1.7604171826882435
"Cc1n[nH]c(SCCC(=O)NCc2ccc(Br)s2)n1
",2.73572,0.772594952756,2.8490104819860558
"Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(C(=O)[O-])cc1
",1.2749,0.779761800482,2.865314781327145
"Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCOC[C@H]2C(N)=O)c1
",1.5984200000000002,0.8943786694149999,3.102988860820794
"Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)cc1
",3.92336,0.68343082671,1.9021944647790276
"COc1ccc(C[C@](C)(O)c2cc(C)cc(F)c2)cc1
",3.59292,0.8998320508040001,2.534995090087021
"CC[C@H](C)C[NH+](CC)Cc1cc2ccccc2nc1NC
",2.7274,0.815311747968,4.062083219535535
"CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1SCCc2sccc21
",2.8947,0.8781284377399999,4.028476565700125
"C[C@@H](C[NH3+])Cc1nccs1
",0.5636,0.6973320940700001,4.241301009023443
"COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(OC)c1
",2.0153,0.635845071994,3.9835646042167068
"C[C@H](c1nc2ccccc2s1)[C@@H](C)[NH2+]C1CCC(O)CC1
",2.6552,0.908822181111,4.081549973120934
"CC(C)[NH+]1CCN(CC(=O)Nc2ccccc2Br)CC1
",0.9965,0.869480244815,3.222313048138689
"O=C(Cc1ccc(F)c(F)c1)N[C@@H]1C[C@@H]1c1c(F)cccc1F
",3.4578,0.839658396248,2.955002616047212
"O=C(CCn1ccc(=O)[nH]c1=O)NCc1cc(-c2ccc3c(c2)OCCO3)on1
",0.6693,0.635513361807,2.584615470971775
"COC(=O)c1ccccc1NC(=O)NCc1cccs1
",2.8564,0.8445257077680001,1.8241587103711936
"CCC[NH+]1CCC(NC(=O)N2CCC[C@@H]2C[NH+]2CCCC2)CC1
",-0.7036,0.6419384011289999,5.251609319208922
"COC(=O)c1ccc(NC(=O)Cn2ncccc2=O)cc1
",0.6686,0.8494804387880001,1.831201377928908
"CC(C)[NH+]1CCC[C@@H](CNC(=O)CCOC2CCOCC2)C1
",0.3916,0.730513995558,4.256798940644751
"Cc1cc(NC(=O)CN(C)C(=O)Cn2nnc(-c3ccc(F)c(C)c3)n2)no1
",1.18114,0.682769279889,2.5340602073845577
"COc1ccccc1NC(=O)[C@H](C)S(=O)(=O)c1nccn1C
",1.2296,0.904226628542,2.7823364281061167
"Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1CCN(C(=O)c2ccccc2)CC1
",3.49022,0.774500948989,2.523011719042163
"O=C(CCc1cccc(F)c1)NC[C@H]1C[C@]12CCc1ccccc12
",3.7786,0.8647081446780001,3.490369700125612
"O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc(Cl)cc1
",4.1366,0.600317014301,2.0277454884652397
"CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C)C2)c1
",2.2454,0.925676236667,2.4072441204138078
"COC(=O)[C@@H](NCc1cnc(-c2cccc(C)c2)nc1)c1ccccc1
",3.45592,0.6772333736220001,2.565490714229174
"O=C([O-])[C@H]1CCCN(c2ncccn2)C1
",-0.5571,0.675046572316,3.0934225940166566
"CCOc1ccc([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
",3.3742,0.691324233311,3.0027456236164265
"COc1cc(OC)c(NS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2C)cc1Cl
",4.73826,0.57327893072,2.4138898484929894
"CNC(=O)COC(=O)CCOc1c(C)cccc1C
",1.36154,0.797317962282,1.9722658074298425
"CC1CCC(C(=O)O[C@@H](C)[C@@H]2CCCO2)CC1
",2.9234,0.705265345909,3.2591200499139354
"O=S(=O)(/C=C/c1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1
",3.159,0.885745614521,2.232030682064744
"Cc1ccc(CCCC(=O)N(C)[C@@H](C)Cc2ccsc2)s1
",4.53032,0.7012978120919999,2.977476808691815
"CCC[C@@H](CS)C[NH+](C)Cc1ccncc1
",1.4424,0.695857276654,4.485904058806327
"Cc1c2c(nc3c(C)cccc13)O[C@H](C)C2
",3.17504,0.660616708394,3.0583130847292286
"CCOc1ccc(CC(=O)NC[C@@H]2COC3(CCCCC3)O2)cc1
",2.8198,0.863822884041,3.163770813960604
"Cc1nn(CCCl)c(C)c1C(=O)N(C)[C@@H]1CCC[C@@H](C)C1
",3.38944,0.783734248085,3.332210701865872
"Cc1ccccc1[C@@H](C#N)NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
",2.7115,0.8070723966429999,2.9543205966887616
"CCN(C)S(=O)(=O)N[C@H](C)c1oc2ccccc2c1C
",2.58832,0.919788803876,2.98123937913131
"COc1ccc(N[C@H](C)[C@H](C)C(=O)[O-])c(OC)c1
",0.8902,0.826238220563,3.273061201757601
"C[C@H]1COc2ccccc2N1CC1(CO)COC1
",1.2828,0.886114900199,3.213516686956523
"C/C(=N/NC(=O)c1ccc(O)cc1)C1CC1
",1.9079,0.604607052936,2.097079594229452
"COc1ccc(-c2cc(COC(=O)[C@@H]3Oc4ccccc4O[C@@H]3C)no2)cc1OC
",3.6305,0.553590504855,3.1776954122605847
"C/C(=C/C(=O)O[C@H](C)Cn1cccn1)C(C)(C)C
",2.8072,0.605483260064,3.3898136892189665
"CC[C@](C)([NH3+])C(=O)NC[C@@H]1Cc2ccccc2O1
",0.5169,0.8328538278740001,3.628451009449909
"[NH3+]CC1([C@@H](O)c2ccc3ccccc3n2)CCCCC1
",2.4606,0.9000215845999999,3.4849658159129184
"CC[C@@H](Nc1cc(C)nc(COC)n1)c1cc(F)ccc1F
",3.77282,0.855996802509,2.918111926214566
"CO[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc2c(c1)COC2
",2.7959,0.894036942961,3.0720677537010084
"COc1ccc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
",4.4923,0.8333751072650001,2.206455212073376
"CC[C@H]1CCC[C@@H](Nc2nc(Cl)ncc2Br)C1
",4.2732,0.811101995025,3.245850819144705
"C[C@@H](Nc1c(F)c(F)nc(F)c1F)[C@@H]1CCCO1
",2.6174,0.6707619046459999,3.6332536468125465
"CN(C)C(=O)[C@H]1CC[C@@H](CNc2nc(N)c3ccccc3[nH+]2)O1
",0.6788,0.880069896856,4.3471336996270935
"C[NH2+][C@H](C)c1ccc(Oc2ccc(Cl)cc2C)cc1
",3.69492,0.880344707141,3.060014714008462
"CC(=O)C[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1C
",1.6125,0.714037824972,3.2951104144887884
"COc1cccc([C@@H](CO)NC(=O)c2c(Cl)nc3ccccn23)c1
",2.4597,0.744066646576,2.785970716538335
"CC(C)(C)[C@@H]1CCC(=O)[C@H](CCC(F)(F)F)C1
",4.3604,0.681311845671,3.4743467107530965
"CCN(c1ccc(C[NH2+]C)cc1F)C(C)C
",1.7536,0.815125866175,3.377358135455665
"COc1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
",3.5235,0.4267134260980001,2.8772185580048215
"O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1cccc2ccccc12
",2.4758,0.83647943903,3.021604469032537
"Cc1cc2c(F)c(F)c(F)c(F)c2[nH]1
",3.03272,0.380260461629,2.7400190472305983
"O=C(C[C@@H]1C=CCC1)N1CCCC[C@@H]1c1nc2ccccc2s1
",4.7062,0.7316860241099999,3.144340243309657
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)Nc1ccc(F)cc1Br
",4.29714,0.7815717580679999,2.9791978919701148
"COCCC(=O)N1CCO[C@](Cc2cccc(-c3ccc(C)cc3)c2)(C(=O)N(C)C)C1
",2.92682,0.6797881015680001,3.1155696392432417
"C[C@H]1CC[C@@H](C)N1C(=O)c1cnc(Oc2ccccc2)cn1
",3.2819,0.8573392983020001,2.9967000395458503
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1
",1.3757,0.823703416172,3.0090983534902818
"CCN(C[C@H](O)c1ccc(C)cc1)C(=O)c1c(C)nn(CC)c1Cl
",3.3689400000000003,0.8528036121279999,2.834014928163814
"O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(=O)n(Cc2cccc(Cl)c2)c1
",4.8211,0.645364583074,2.058512278390472
"COCCNCc1cc(=O)nc([C@H]2C[NH+]3CCN2CC3)[nH]1
",-2.2389,0.548944577357,5.078952665730077
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=C(c2ccccc2F)N1C1CC1
",0.4825,0.724453133626,4.753802889509034
"[NH3+]CC#Cc1ccccc1O[C@H]1CCO[C@@]2(CCOC2)C1
",0.9969,0.837700185189,4.592456517985701
"CCn1c([C@H](C)N[C@H](c2cc(F)ccc2F)C2CC2)nc2ccccc21
",5.1363,0.6377587520920001,3.1555261477372496
"Cc1noc(C)c1C[C@H](C)NC(=O)c1ccc2[nH]c(=S)oc2c1
",3.45623,0.7000648156910001,3.1272565458162687
"CC[C@@H]1CN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CCO1
",1.6811,0.8205254651360001,2.9037669063085265
"COc1ccc(N)c(SCC(F)F)c1
",2.6346,0.622144391283,2.4680441484451734
"COc1ncccc1NC(=O)N1CCC(CO)CC1
",1.3264,0.873804510035,2.126561764037337
"CC(C)[NH+](CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCOCC1
",2.1389,0.830831604081,4.359467606635318
"CC(C)c1nnc([O-])c2c1cnn2-c1ccccc1
",2.0125,0.70382290256,2.848989969165544
"CCOCCN(C)C(=O)C(=O)Nc1ccc(C)nc1
",0.82342,0.641964639697,2.313967582577771
"C[NH2+]Cc1sc(N(C)Cc2ccc(Cl)s2)nc1C(C)C
",3.3110000000000004,0.865473778357,3.6166780331536743
"CCN1CCN(C(=O)CC[C@H]2NN[C@H](CCc3c[nH]c4ccccc34)O2)[C@@H](C)C1=O
",1.7365,0.648302255128,4.141196632537553
"Cc1csc(-c2ccc(NC(=O)CCCOc3cccnc3)cc2)n1
",4.31122,0.616286014803,2.0516855881260625
"Cc1ccc(CC(=O)OCC(=O)Nc2cccc(C)c2C)cc1
",3.33626,0.845963649781,1.7038671768199867
"C=CCC[C@H](C)[NH+]1CCC[C@H](CN2CCOCC2)C1
",0.9682,0.732752895249,4.654413407041557
"COC(=O)[C@](C)(Nc1ccc(F)cc1)C1(C)CC1
",2.9694,0.8278901646629999,3.104897343065121
"N#C[C@@H](C(=O)c1ccoc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",2.94648,0.7327159787649999,3.326117145812388
"N#CCCN(CC1CC1)C(=O)CNC(=O)c1cccc(F)c1
",1.70778,0.839636983426,2.2125498389017637
"CC[NH+](CC)c1ccc(/C=C2\Oc3c(ccc4c3CN(C(C)C)CO4)C2=O)cc1
",3.4193,0.77472994096,3.720110887750119
"NC(=O)Cn1cc(C(=O)N[C@H]2CCCc3cc(OC(F)F)ccc32)nn1
",1.1722,0.808030877762,3.0113713380437144
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCc3ccccn3)C2)CC1
",-0.024,0.84164186326,3.6663624683159712
"COc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1OC(C)=O
",2.1829,0.473879067829,3.1434209882196247
"CCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)[O-])S/C1=N\c1nccs1
",2.5378,0.618259430814,3.1178939813502855
"COc1ccc([C@@H]2C=C(c3ccc(C)cc3)N=C3NN=NN32)cc1OC
",3.65142,0.890280202069,3.3665885603830192
"O=C(Nc1cccn(Cc2ccccc2)c1=O)C(=O)N[C@@H]1CCCC[C@@H]1O
",1.2548,0.714707383318,2.9346568899513614
"COc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)c1
",3.5559,0.495206303894,2.1326028336091376
"CC(C)[NH+]1CC[C@H](c2nnc(-c3cccnc3)o2)C1
",0.9122,0.903369993758,4.313459911597897
"COc1cccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)o2)c1
",3.7983,0.4255687359000001,2.119205053432726
"CC(=O)c1cc2ccc(OC(=O)c3cccc(C)c3)cc2oc1=O
",3.52322,0.311746628114,2.0690725284446683
"CC(C)[NH+]1C[C@H](C)[C@@H](N[C@@H]2CCN(c3c(F)cccc3F)C2)C1
",1.4447,0.882729228831,4.569510019362168
"CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc34)CC2)CC1
",3.14178,0.57306589572,2.5569238529991183
"COc1ccc(OC)c([C@@H](C)NC(=O)NCc2c(C)cc(C)cc2C)c1
",4.18946,0.7837332563230001,2.529350978584535
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(CC(C)C)cc3)C2=O)cc1
",3.83792,0.646102916057,2.8992218209970435
"O=C1c2ccccc2N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1c1ccncc1
",3.4665,0.5336522895100001,2.8936969648253115
"CC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
",-0.9321,0.556513493346,3.2752109387771338
"CC1(C)C[C@@]1(C(=O)N1CCC(O)(Cn2cc[nH+]c2)CC1)c1ccc(F)cc1
",2.1627,0.897148332852,4.1648179558343035
"CC[NH2+]C[C@H](CC(C)C)[C@H](C)CC
",2.2781,0.629247445429,4.504421668308448
"CS(=O)(=O)[C@H]1CSCCN1Cc1cc(NN)cc[nH+]1
",-0.2942,0.607016512153,4.550665512266806
"CC(C)C(=O)Nc1ccc(NC=C(C#N)C#N)cc1
",2.62406,0.8056142888760001,2.3939344464830974
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)OCO3)[C@H](C)C1=O
",3.25462,0.781615541428,2.7395417857938167
"CCc1nn(C)cc1CNC[C@]1([NH+](C)C)CCC[C@@H](C)C1
",1.1655,0.835793376312,4.524748646860988
"C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC2=NCCS2)o1
",2.6352,0.8605738518089999,3.5863501680081527
"CCCNC(=O)c1cccc(CNS(=O)(=O)c2cnn(C)c2)c1
",1.0384,0.800736264104,2.102645061435373
"O=C(/C=C/C1CC1)NC1(c2ccc(F)cc2F)CCOCC1
",3.0529,0.8583331647660001,2.845891843539114
"O=c1c(C[NH+]2CCC[C@H]2c2nc(-c3ccccn3)no2)coc2ccccc12
",2.158,0.590235697949,4.159715380205922
"CN1c2ccccc2NC(=O)[C@H]2COC[C@@H]21
",1.0899,0.717794490579,3.352502988572212
"Cc1ccc(C(=O)Oc2ccc3nccnc3c2)cc1F
",3.29652,0.525086432821,1.9874513127398623
"Cc1csc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)n1
",3.91062,0.694885733189,2.4101201343067604
"Cc1cc(F)cc2c(NCCCCn3ccccc3=O)c(C#N)cnc12
",3.608,0.672120063637,2.572532400066571
"CCC[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(OC(C)(C)C)cc1
",3.1072,0.8093425970379999,3.0200197520362235
"Cc1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1C
",3.71704,0.8928319084209999,1.8778662143296143
"CCCC[C@@]1(CC)CCC(=O)O1
",2.6624,0.603894562369,3.4173719050544684
"C=CC[NH2+]Cc1nc(Cc2ccc(Cl)cc2Cl)no1
",2.2166,0.658837891969,3.4474925332681066
"C[C@H]1CCN(C(=O)NCCC(=O)N2CCCCC2)[C@@H](C)C1
",2.219,0.8700505153899999,2.9107332847245844
"O=C1NC(=O)/C(=C\c2cccc(Cl)c2)N1
",1.5203,0.564510598229,2.2548243275951254
"CC(C)NC(=O)CC[NH2+][C@@H](c1ccccc1F)C1CCCC1
",2.5351,0.7973782941390001,3.5132978921259674
"O[C@H]1CCN(Cc2cnc(Cl)nc2Cl)C1
",1.35,0.640526615902,2.98937135455844
"Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c(O)cc(F)cc1F
",3.13932,0.663606844561,2.134959863053771
"CC[C@H](NC(=O)Nc1c(C)nn(CC)c1C)c1ccc(OC)cc1
",3.80124,0.820530271831,2.5689533574268597
"CCC(C)(C)C1CCC([NH2+]Cc2cscc2C)CC1
",4.11492,0.803898947347,3.900063747588378
"CCC1(CC)CC(=O)NC(=O)[C@@H]1c1ccccc1Cl
",3.2765,0.8488233938950001,3.1395460972841125
"Cc1noc2nc(-c3ccccc3F)cc(C(=O)N(C)[C@@H](C)c3cccs3)c12
",5.23202,0.457135905676,2.9444352504408347
"CCn1c(=O)c2ccn(CC(=O)NCc3cccc(C)c3)c2n(CC)c1=O
",1.62932,0.724443373494,2.4184404233764827
"N#CCC[NH+](Cc1cc[nH]c1)CC1CC1
",0.72328,0.716547857917,4.8404401253225595
"Cc1nc([C@H](NC(=O)c2ccc(F)nc2)c2ccc(Cl)cc2)no1
",3.08492,0.7251224269259999,2.897432254999876
"CC(C)Oc1ccc(NC(=O)[C@H](C(C)C)n2cccc2)cc1
",4.1111,0.839146883821,2.6978854444995584
"Cc1nn(CC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)c(C)c1N
",-0.63986,0.794259413988,5.283037547320394
"CCNS(=O)(=O)c1ccc(OC)cc1
",0.9934,0.826182900193,1.562502043182015
"COc1ccc(C[C@H](C)[NH2+][C@H]2CCCC[C@@H]2C)cc1OC
",2.7769,0.8696651554279999,3.8395188626620222
"O=C(COc1ccc(F)cc1)Nc1cc(-n2cnnn2)ccc1F
",1.958,0.777011283858,2.062748523053564
"O=S(=O)([O-])CCCN1/C(=C\C=N\c2ccccc2)Sc2ccccc21
",3.7779,0.552115916356,3.0089089284843347
"Cc1cccc(CC(=O)Nc2cccc(Cl)c2Cl)c1
",4.48302,0.849310065832,1.6659946619570292
"CC[C@H](C)N(C)c1ccccc1C[NH2+]C
",1.6145,0.784193090088,3.710821180342412
"Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
",2.88032,0.758979936484,1.9559800766942352
"Cc1ccc(-n2nc(-c3cccc(Cl)c3)nc2Cl)cc1
",4.5495199999999985,0.664578200267,2.133010532233543
"CCCCN(CCCC)C(=O)N[C@@H]1CCCc2c1cnn2C
",3.4093,0.822101278956,2.9612830037884983
"O=C(Nc1cccc2ccccc12)c1c[nH]c2cc(Cl)ccc2c1=O
",4.587,0.531799511387,1.9502185438689492
"CN(C)C(=O)Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1
",2.7006,0.913656927642,2.0259398274013893
"C=C(C)CN(CC)c1cc2c(cc1Br)[C@@H](N)C(=O)N2
",2.8034,0.832210782602,3.57149409589184
"C[C@@]12C(=O)N(CCc3ccccc3F)CC(=O)N1CCc1c2[nH]c2ccccc12
",2.9918,0.738734240379,3.0243596513840503
"CC(C)OC[C@@H](O)[C@]1([NH+](C)C)CCC[C@@H](C)C1
",0.8657,0.76388919239,4.858361954448505
"CCCC[NH+](C)CC1CCN(C(=O)c2scnc2C2CC2)CC1
",2.1875,0.8312257848710001,4.0498156249582795
"CCn1cc([C@@H]([NH2+]C)[C@H]2CSCCO2)cn1
",0.2693,0.843631070136,4.738764861481911
"Cc1cc(C)c(NC(=O)c2cccc3ccccc23)c(N)c1
",4.29114,0.6632128863719999,1.8631275755490384
"CC[NH+](CC)CC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",-0.475,0.5999202956490001,3.410748394967978
"NC(=O)CNC(=O)[C@@H]1CCN(c2cc(Cl)ccc2Cl)C1=O
",0.9478,0.816975427573,2.756538594185536
"Cc1nc(-c2ccccc2F)sc1[C@@H](C)[NH2+][C@H]1CCN(C)C1=O
",2.11272,0.934597895143,4.0389055006625965
"C[C@H]1C[C@@H](C)CN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)C1
",0.7395,0.7743095024459999,4.523543209883265
"CCCCS(=O)(=O)NCC(=O)N1CCO[C@@](C)(c2ccccc2)C1
",1.4801,0.812588693089,3.0613604443697677
"CC(C)(C)C(=O)N1CCC(C(=O)N2CCCCC[C@H]2c2ccncc2)CC1
",3.81,0.7699297698540001,2.737623364741186
"CN(C)c1nc(Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1
",3.054,0.920641007103,2.3655812722540315
"CC(C)c1cc(N2CCC(OC[C@@H]3CCCO3)CC2)nc(C(C)C)[nH+]1
",3.3069,0.7774012112980001,3.90892982172222
"Cc1cccc(C)c1OC1CC[NH+]([C@H](C)C(N)=O)CC1
",0.60334,0.8625983274819999,4.0424359292478576
"CCc1n[nH]c(SCc2ccc(OCC(C)C)cc2)n1
",3.6942,0.7685449304299999,2.384602435067551
"COc1ccc([C@H]2S[C@@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
",3.66872,0.590631702305,3.2851792870603913
"CCOC(=O)Cn1c(N2CCCCC2)nc2nccc(-c3ccccc3)c2c1=O
",3.0119,0.614811857903,2.414970416026719
"CCC[C@H]1CCC[C@H]([NH2+]C[C@@H]2CN(C)CCO2)CC1
",1.6294,0.775306380961,4.423434386062535
"C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)o1
",3.9371,0.6447655804460001,2.297505158893708
"COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)[O-])c2C#N)c1
",3.5349800000000005,0.527974930073,3.028101279481726
"COc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2)c1
",1.5606,0.8340538038840001,3.24366304738564
"Cc1cc(C)cc(CSCc2cc(=O)n3ccccc3n2)c1
",3.74474,0.714629410836,2.3215057747691734
"COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C3CCCCC3)C2)cc1
",1.167,0.7273884884899999,2.406552988865048
"Cc1cccc(C)c1-n1nnnc1COc1cc(Cl)cc(Cl)c1
",4.1649400000000005,0.6820184132680001,2.3137859268199867
"CS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)c1
",2.3853,0.806308315501,2.833640621168969
"CS[C@@H](C)C(=O)N1CCC[C@H](O)C1
",0.7212,0.731099431965,3.100962366433853
"C[C@@H](C[NH+]1CCC(C)(C)C1)C(N)=[NH2+]
",-1.9464,0.369056128759,6.074913523512068
"COC[C@H](Nc1ccc(C(=O)N(C)C)nn1)C(C)C
",1.2613,0.8491346913750001,2.9899854986067727
"Cc1cccc(NC(=O)/C=C/c2cc(F)cc3c2OCOC3)c1
",3.65252,0.8565843546799999,2.4112754373094987
"CC[NH2+][C@]1(C(N)=O)CC[C@H](Oc2ccc(F)c(F)c2)C1
",0.7035,0.8506226949719999,4.147256833394886
"Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(F)cc3)c3ccccc32)cc1
",4.14152,0.641841700375,2.499706829213567
"O=C(CCC(F)(F)F)[C@@H]1CCO[C@@]2(CCSC2)C1
",3.2003,0.783012909858,4.477128849600036
"Cc1oc2nc[nH]c(=O)c2c1C(=O)NC[C@H]1CCCc2ccccc21
",2.67442,0.765893418166,3.067473537865233
"CCCCNC(=O)/C(=C\c1cccs1)NC(=O)c1ccc(C)cc1
",3.74372,0.577496302613,2.130857464623503
"O=C(CSc1nnc(NC2CC2)s1)c1ccc2c(c1)CCC2
",3.5761,0.631715832928,2.323599078340603
"Cc1n[nH]c(C)c1CNC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
",4.34194,0.504898891449,2.3635536985088166
"CN(C[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(C#N)cc1
",1.66608,0.8554972099600001,2.7603382032878674
"CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3cnc4ccccc43)CC2)cc1
",2.177,0.5615173847630001,2.200499435242662
"C[NH+](C)[C@@H](CNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1)C1CCCCC1
",0.1423,0.6623913912899999,4.032042256563971
"CC[C@@H]1C(=O)NC(=O)C[C@]1(C)Cc1ccccc1OC
",2.3167,0.859166783524,3.3772042459822984
"CCC[C@H](Br)CC[C@@H]1CCO[C@]2(CCOC2)C1
",3.9159,0.693028375547,4.503461508884347
"CCc1nc(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c2c(n1)c(C)nn2C
",1.76222,0.552409363389,2.543216712145288
"C[C@H](NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)[C@H]1CCCO1
",3.9925,0.802531603871,3.3440913788494324
"O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](C(=O)[O-])c1ccccc1
",0.5177,0.702015327595,2.7715900717184194
"CCOCCOC(=O)C1C(C)=NC2=CCCC(=O)[C@H]2[C@@H]1c1cccc(F)c1
",3.4427,0.554061326289,3.7733936421382768
"COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)N3CCNC3=O)nc2c1
",3.9428,0.626802871382,2.855920355739934
"O=C(NC1(c2ccc(Br)cc2)CCC1)[C@H]1C[C@H]2CC[C@@H]1O2
",3.512,0.885396483802,4.323377653421189
"CCC[NH2+]CC/C=C/c1cnccc1C
",1.76672,0.709826949632,3.842181061558836
"CON(C)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",1.7958,0.7242427989300001,2.7569538605977217
"CCN(CC(C)C)c1cncc(-n2nc(C)cc2C)n1
",2.7614400000000003,0.835449554172,2.6679143967900387
"CCC(=O)N1CCC([NH+]2CCCCC[C@H]2c2cccc(C)c2)CC1
",2.89602,0.8986210713320001,4.116284976076775
"CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2c1CCS(=O)(=O)C2
",3.31,0.699021969048,2.4943522000073184
"CCCc1ccc(C(=O)NC(C)(C)c2ncc(C)s2)cc1
",4.06912,0.8710144614299999,2.3837648405913203
"CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1ccccc1C
",4.11302,0.660999747124,3.0623970833631637
"O=C(Nc1nccs1)[C@H]1CCC[NH+]1Cc1c(O)ccc2ccccc12
",2.1879,0.6748589391580001,4.0801006868632985
"O=C1CS[C@H](c2cccnc2)N1CCc1ccccn1
",2.2933,0.8659621929000001,2.7972551114216184
"CCCCNC(=O)O[C@@H]1CC[C@@H]([NH3+])C1
",0.6757,0.668340463902,3.8471620863098948
"CCSc1ccc(C(=O)Nc2nc3c(s2)CN(C(C)C)CC3)cc1
",4.2739,0.77483069213,2.3762316727683004
"C[C@@H](O)CC(C)(C)CN[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.6206,0.722106505089,4.524139920861702
"CCOC(=O)[C@](C)(NS(=O)(=O)c1cccs1)C(C)C
",2.0042,0.82012880955,3.063117245213107
"O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
",1.524,0.6773237861750001,2.6139109197385584
"C[C@H]1CN([C@]2(C[NH3+])CCCC2(C)C)CCO1
",0.8979,0.772700756608,4.5591062266384945
"C[NH2+]CCOc1c(C)cc(C)cc1Br
",1.63794,0.8240650504800001,3.2991048771901137
"C[C@H]([NH2+][C@H]1c2ccccc2C[C@@H]1O)c1nccs1
",1.4258,0.886844852708,4.304590502741873
"O=C(c1cccs1)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",3.695,0.841264017827,2.4948536143214053
"COc1ccc(C(=O)N2C[C@H](C)OC[C@H]2C)cc1OC
",1.9532,0.8530295091779999,2.7559248054228576
"Cc1cc(NC(=O)/C=N/O)ccc1C(C)C
",2.5169200000000003,0.466158833937,2.3005685111265084
"O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCS(=O)(=O)C[C@H]1c1ccccc1
",0.6499,0.611318038069,3.706328742405045
"COC(=O)C1(c2nc([C@@H]3C[C@@H]3C)no2)CC1
",1.3976,0.7306392781100001,3.6540691393072207
"CC1(C)CCCC[C@H]1NC(=O)[C@H]1Cc2ccccc2CN1
",2.7859,0.872238939074,3.2829545885055484
"CCc1ccccc1NC(=O)Cn1nc2ccc(Sc3ccccc3)nn2c1=O
",3.2433,0.524084613658,2.4135660204223246
"COc1ccc(C(=O)CSc2nncn2-c2ccccc2OC)cc1
",3.2595,0.47084743638,2.020630082330488
"CCSCc1ccnc(NCc2cnc3c(C)cccn23)c1
",3.90292,0.7246075467090001,2.6547601360329107
"CNC(=O)[C@H](C)CN(C)C(=O)c1cccc(N2CCNC2=O)c1C
",0.97872,0.855251372017,3.0115545731342293
"CCCCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)N2
",2.2383,0.544678523822,3.3271423935000684
"Cc1ccsc1-c1nnc(S[C@H]2CCN(c3ccccc3)C2=O)o1
",4.00412,0.681128773106,3.075098072711575
"CCNC(=O)[C@H](C)OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
",2.0671,0.702300553137,2.478097251380861
"Cc1cc(Cl)ccc1OC(=O)CC[C@H]1Cc2ccccc2NC1=O
",4.14502,0.644250538466,2.7119182278505534
"Cc1ccc(-c2nc(C(=O)N3CCOC[C@H]3C(N)=O)cs2)o1
",1.03782,0.922882605782,3.044880274259961
"CNc1nc(N2CCCCC2)nc(N)c1[N+](=O)[O-]
",0.999,0.618002923623,2.466167118299607
"O=C(NCCc1cccs1)Nc1cccc(OC(F)F)c1
",3.7137,0.829980130178,2.037131312739863
"Cc1ccccc1-n1cc(CNc2nncc(-c3cc4ccccc4o3)n2)cn1
",4.39102,0.464779820602,2.575543633506914
"CCn1cc(NC(=O)C(=O)Nc2ccc(SC(C)(C)C)cc2)cn1
",3.3708,0.644677657832,2.354046790004004
"CCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(NC(C)=O)cc3)ccc12
",3.3012,0.66304042296,1.9795637360390048
"Cc1cccc(NC(=S)NNC(=O)c2ccncc2)c1C
",2.3298400000000004,0.587373197148,1.9911150676290408
"COc1ccc([C@@H](N[C@H]2CC[NH+]3CCC[C@@H]3C2)c2ccccc2Cl)cc1
",3.2373,0.829993112333,4.367802329475476
"Cn1cnnc1Sc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1[N+](=O)[O-]
",3.6693,0.557601667989,3.2538613973514248
"Cc1cccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1C
",1.29204,0.754135201457,3.090377742034047
"O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C1CCCCC1)c1cccnc1
",1.5019999999999998,0.797785590711,3.532675231322344
"O[C@H](CNCc1cc(F)ccc1F)c1ccc(F)cc1
",2.9271,0.875112811556,2.3455048553217854
"CCCC(CCC)CC(=O)N1CCOCC1(C)C
",3.2303,0.717598797829,2.746496744673234
"CN(C)c1nc2cc(NC(=O)NNc3ccccc3Cl)ccc2o1
",3.6958,0.610644653568,2.4040848401891117
"C[C@@H](NC(=O)[C@@H](O)c1ccccc1)c1cccc(N2CCOC2=O)c1
",2.5540000000000003,0.874921600003,2.8988427459618293
"Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
",3.50792,0.748970525944,2.4584044540848997
"CC(C)[C@]1(C)CC(=O)N(Cc2ncn(-c3ccccc3)n2)C1=O
",2.1885,0.814080418433,3.1357481323547316
"O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3nnc(-n4cccc4)s3)C2)CC1
",2.1228,0.620011276919,3.081946588553878
"COc1ccc(CCn2ccc3c(cnc4c(-c5ccc(F)cc5)cnn43)c2=O)cc1OC
",4.1102,0.379378564772,2.4566920575438687
"C[C@H](CO)[C@@H](C)NC(=O)Nc1cc(-c2ccccc2)on1
",2.48,0.788115722212,3.023006817970998
"Fc1nc(F)c(F)c(SC2CCOCC2)c1F
",2.9091,0.602209082229,3.118634830613061
"Cc1ccc(N/C([S-])=[NH+]/Cc2ccccc2)cc1[N+](=O)[O-]
",1.49882,0.297993656682,3.11312993073204
"C[C@H](CCCO)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
",-0.2267,0.660445897541,2.6157378793732047
"O=C1[C@@H]2CCCN2C(=O)CN1C[C@@H]1CCCCO1
",0.3887,0.729655024746,3.164473849686594
"Cc1cc(N[C@H](CN2CC[NH+](C)CC2)c2ccccc2)ncc1[N+](=O)[O-]
",1.28172,0.6093431216340001,3.8343215416720007
"C[NH+](C)CCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1
",2.5345,0.364728088734,3.179403383059687
"CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)[C@@H]1N(O)C(=O)Nc1ccccc1
",4.0848,0.318552876082,3.0987030351756264
"CC(C)C(=O)NCCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",-0.1789,0.6132207429500001,2.7980503350762245
"COc1ccc2c(CC(=O)NCc3ccccn3)coc2c1
",2.6953,0.782515166584,2.061712059109833
"CCC[C@H]1CCCN(C(=O)CN2CCC([NH3+])CC2)CC1
",1.1215,0.8508188395180001,3.172392955379622
"CCCCc1nnc(NC(=O)[C@@H](C)Cl)s1
",2.4465,0.813251519681,2.7427892854080778
"Cc1noc(C)c1C(=O)NCc1ccc(N2CCCCCC2)[nH+]c1
",2.41594,0.934871310959,3.159654877568613
"COc1cccc(CNC(=O)Cc2cccc(F)c2F)c1O
",2.5379,0.8906917158200001,2.010661566518408
"C/[NH+]=C(\NCc1ccc(OC)c(F)c1)NCC(C)C
",0.2359,0.542238078652,2.9379924346487787
"C[C@H](CNC(=O)NC[C@](C)(O)c1ccsc1)c1ccsc1
",3.12,0.754395191697,3.5574167267063306
"Cc1ccsc1CCCC(=O)N1CCc2ccc(Cl)cc2C1
",4.61752,0.763874103107,2.297437642901045
"CCC(=O)Nc1ccc(NC(=O)NC[C@H](C)Oc2ccccc2)cc1
",3.6241,0.7008761204639999,2.2809497567168027
"COc1ccc2[nH]c3c(=O)n(CCC(=O)N[C@H]4CCC[C@@H](C)[C@H]4C)c(=S)[nH]c3c2c1
",3.87999,0.520517650306,3.552021932818666
"Cc1ccc2c(c1)-c1c(c(C(=O)Nc3ccc(F)cc3F)nn1C)CS2
",4.53172,0.688286721391,2.479273325080099
"CC(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2
",3.87328,0.8244280358789999,2.2513577969352583
"CCOC(=O)C1=C(C)NC2=NC(SC)=NC(=O)[C@@H]2[C@@H]1c1ccccn1
",1.8794,0.834728311756,3.9197835229313407
"CCS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1
",1.314,0.689112528401,2.993508998625192
"CC(C)COc1ccc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)cc1Cl
",2.997,0.7488244519149999,3.0249221373603903
"C[C@H](Sc1ccccn1)C(=O)N1CCC[C@@H]1C1CCCC1
",3.7434,0.771499568045,3.020768888631652
"COc1cccc(N2C[C@H](C(=O)Nc3cccc(NC(C)=O)c3C)CC2=O)c1
",2.95362,0.825734942287,2.4778348759370505
"C[C@H](Cl)C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
",3.6812,0.699242282375,2.6011087779591264
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CNC(=O)Cc2cccc3ccccc23)C1
",0.6803,0.7270842490180001,3.5809023702189524
"O=C1OC[C@H](Cc2ccccc2)N1CN1CCN(c2ccc(F)cn2)CC1
",2.3637,0.809436326987,2.8941932002354718
"O=C1C[C@@H](c2ccco2)CC2=Nc3ccccc3N3C(=O)c4ccccc4[C@@H]3[C@@H]12
",4.8301,0.5790329660279999,3.6656754072513458
"NC(=O)CCCNC(=O)/C=C/c1cccc2cccnc12
",1.6297,0.629206117229,2.1746905435090937
"Cc1ccc(-c2n[nH]cc2C[NH+](C)CCN2CCOC2=O)cc1
",0.8520200000000001,0.84373789235,4.089921864872213
"CN(C[C@H]1CC[NH+](C)C1)C(=O)CCc1nncn1-c1ccccc1
",0.1929,0.8444653901520001,4.105286313869417
"O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCCS2
",1.5641,0.7989422449320001,2.5676352484771208
"CCc1ccc2c(c1)[C@](O)(CC(=O)c1cccc(OC)c1)C(=O)N2
",2.6703,0.8255940366969999,2.7071468967233847
"C=CCOC(=O)c1ccccc1SCC(=O)N1CCCC1
",2.7439,0.458057215077,2.077432851201401
"O=C(NCc1ccccc1)/C(=C/c1cccc(F)c1)c1nc2ccccc2[nH]1
",4.559,0.483208320495,2.2063593270266395
"CC(=O)Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1
",3.234,0.487912778994,2.071077059127701
"O=C(Nc1ccc(F)cc1Cl)c1ccccc1[N+](=O)[O-]
",3.6396,0.6754496476719999,1.7439555156711588
"COC(=O)c1sccc1CN1CCC[C@H](c2nc3ccccc3o2)C1
",4.0555,0.635954746079,2.8424563092034827
"COC(C)(C)C[C@@H](C)NC(=O)Nc1c(F)cccc1Br
",3.9133,0.820264845861,2.9079074004182
"CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2cn3c(C)cccc3[nH+]2)C1
",1.12982,0.826926341532,3.836213276926749
"CCOc1ccc2nc(NC(=O)c3cnn(-c4ccc([O-])nn4)c3C)sc2c1
",2.3050200000000003,0.551585693486,2.8047129292780486
"Cc1ccc(OC2CC[NH+](CC(C)(C)CCC#N)CC2)cc1
",2.7511,0.8723514385660001,3.642204250487005
"Cn1cc([C@H]([NH3+])CC(=O)[O-])c2ccccc21
",-0.3987,0.789360859718,3.809031266547411
"Cc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)c1C(N)=O
",4.142919999999998,0.823989658353,2.8719811147207395
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
",2.31632,0.640704032257,2.0754043208323623
"Cc1ccccc1Cn1c(CCCNC(=O)[C@@H]2CCCO2)nc2ccccc21
",3.62082,0.623565609056,2.6250241240247973
"COc1ccccc1C[NH+](C)Cc1nc([O-])c2ccc(Cl)cc2n1
",1.5803,0.770598209825,3.916030671289468
"Cc1[nH]ncc1S(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",-1.13288,0.7886266771770001,4.007862163296061
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",2.42262,0.640082602024,2.6713401962465007
"CCNC(=O)c1ccccc1NC(=O)c1ccnc(OC(C)(C)C)c1
",3.2609,0.860246771769,2.128304078986007
"O=C(NCCCCOc1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1
",1.4594,0.736466403952,2.7022362586944304
"C[C@@H]1CCCC[C@H]1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
",0.1286,0.886891082962,3.1277363594759846
"O=C(COc1ccc2ccccc2c1)Nc1ccc(SC(F)F)cc1
",5.1720000000000015,0.593437075372,1.93142431309972
"N#Cc1ccc(C(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1
",0.05768,0.750960465382,3.17190480196896
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2cnccn2)CC1
",0.39474,0.704578744953,2.641830236970355
"CC(C)[S@@](=O)c1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1
",3.1986,0.8623382163109999,2.6165002105737134
"Cc1cccc(C(=O)NCc2ccc(F)cc2)c1
",3.06412,0.871157801719,1.4058787744082046
"CC(C)(C)OC(=O)Oc1ccc2ccccc2c1
",4.1537,0.536432064861,1.809075733684221
"C[NH+]1CCN(C[C@@H]([NH3+])CC2=c3ccccc3=[NH+]C2)CC1
",-4.618,0.478420309156,5.738587301324059
"CCn1cc(Cl)c(C(=O)N2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)n1
",2.5717,0.918352140727,3.2181091780767983
"Cc1nn(C)c2c1nc([C@H](C)Cl)n2[C@@H](C[NH+](C)C)C(C)C
",1.71962,0.860716262719,4.678749693400653
"C[C@@H](C[NH2+]C1CCSCC1)[NH+]1CCCC1
",-0.4874,0.694458665409,5.904655070842158
"COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cn1
",4.688,0.7237487446590001,2.3246383773936348
"N#CC1=C2C=CC=CN2[C@](c2ccccc2)(C(F)(F)F)NC1=S
",3.49548,0.780819320613,3.9171882765855
"Cc1ccc(-c2cc(C(=O)N3CCc4nnc(C(C)C)n4CC3)[nH]n2)s1
",2.86002,0.763011155169,2.754846953081124
"C=CCS(=O)(=O)NCCO
",-0.9159,0.543153638702,2.9383569406400114
"CC(C)(C[S@](=O)c1cccc(Cl)c1)C(=O)[O-]
",1.2237,0.82691894479,3.6412680297841735
"COCC[C@@H](C)C(=O)Nc1c(C)cccc1OC(F)F
",3.20752,0.824725571331,2.713990661182592
"C[C@@H](NC(=O)CN(C)C(=O)[C@@H](C)n1cccn1)c1ccc(Cl)s1
",2.4948,0.8652672801890001,3.2885714003878723
"CC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCO[C@H]2C)C1
",0.7861,0.83641575023,3.4495799039408834
"CS[C@H](CO)[C@H](C)NC(=O)c1cccc(-c2ccoc2)c1
",2.7888,0.8560021171240001,3.3578701817258865
"CCn1c(CN2CCCC3(C2)OCCO3)nc2c(F)cccc21
",2.5342,0.870000782693,3.167721833560241
"Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H](C)c1ccsc1
",4.8577,0.6718713364229999,2.891013017763477
"CN(C(=O)c1cccc(-n2cnnn2)c1)c1ccc2ccccc2c1
",3.0921,0.572077567386,2.175181900033333
"C=CCn1c(S[C@H](C)C(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C
",5.04942,0.309109558165,2.85368261307006
"CCC(CC)C(=O)Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
",3.6783,0.56019194767,2.282941537179987
"CC(C)Cc1noc(CS[C@H](C)C(=O)Nc2ccc(F)cc2F)n1
",3.8067,0.792980750815,2.8282225881960894
"CCCCC1CCC(NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1
",3.31348,0.759665229217,2.9079727393848
"CCOc1cccc2sc(NC(=O)c3cccc(C)c3)nc12
",4.255719999999998,0.7513038389569999,1.872765115428514
"C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
",4.4167,0.570469688563,2.4039549318052806
"COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1OC
",4.6377,0.6132056477260001,3.1545257027845035
"CC(C)NC(=O)c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21
",5.4138,0.642393816073,3.356289061655808
"CN(CCO)c1ccc(C(=O)Cc2ccccc2)cc1
",2.5405,0.817816446391,1.8081020302092499
"Cc1[nH+]cc(CO)c([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3[nH]cnc32)c1[O-]
",-3.5744800000000003,0.5433174691579999,5.9869000755753925
"Cc1cnc(CN2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)o1
",4.29322,0.6824191427320001,2.97871007632677
"O=C(c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1)N1CCC[C@H]1CO
",1.9523,0.739216029693,3.5422139917694384
"COc1ccc(Cc2noc([C@H]3CC[NH2+][C@H]3C)n2)cn1
",0.5032,0.896726305552,4.187638858955531
"O=C(Nc1ccc(Br)cc1)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-]
",4.5169,0.384811511126,2.9399748515870647
"COc1c([C@H](O)Cc2nc3ccccc3s2)c(C)nn1C
",2.62292,0.802144145898,3.061278894741358
"CCNC(=O)N1CCC(c2ncc3ccccn23)CC1
",2.2432,0.913364473194,2.4937282622349386
"CCn1cc(CN(C)C(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c(C)n1
",3.59166,0.629498154159,2.6695195169315777
"O[C@H](Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cn1
",3.3954,0.8627671842560001,2.6619254711923777
"O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
",2.9373,0.666849336125,1.977165245461592
"Cc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)c(N)c1
",0.11222,0.5330870355030001,2.651780712668728
"NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1N
",2.3825,0.752162473967,1.819248382804027
"CC(C)(C)NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1
",4.4613,0.81117744389,2.0425717971559685
"CS[C@H]1CC[C@H](NC(=O)c2ccc(N3CCNC3=O)cc2)C1
",2.2301,0.896744422853,3.1613286109744214
"O=C(Nc1ccccc1N1CCCCC1)[C@@H]1CC(c2ccc(Cl)s2)=NO1
",4.5235,0.799074771567,2.8657689976299827
"CCOc1cc(C)ccc1NC(=O)c1cccs1
",3.70752,0.885330212763,1.7662914440914612
"CCc1nn(C)cc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](C)CC1
",0.4926,0.848545333947,3.8792795508663143
"Cc1nnc2c(NCCC[NH+]3CCN(Cc4ccccc4)CC3)nc3ccccc3n12
",1.78862,0.453194036262,3.288247181863268
"Cn1cnnc1S[C@@H]1CCN(c2sccc2C#N)C1=O
",1.64588,0.8688455658040001,3.6574285829099855
"Cc1cccc(NC(=O)CCNC(=O)c2cnc([C@H]3CCCO3)s2)n1
",2.45662,0.824885342095,2.9974793070960004
"C[C@H]1CN(c2ccccc2)CCN1C(=O)c1cnc(-c2cccs2)nc1[O-]
",2.6296,0.697236158849,3.1344692694437715
"CNC(=S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1
",4.30382,0.7895588008580001,2.67525041785769
"O=C(Cc1ccc(Cl)cc1)NNC(=O)Cn1nc2ccccn2c1=O
",0.5395,0.677266036775,2.2201197085493405
"Cc1ccc(C)c(N(C)C(=O)c2cnc(N3CCOCC3)c3ccccc23)c1
",3.96484,0.671065580047,2.333606198508816
"C[C@@H]1CC=CC[C@@H]1COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",3.8234,0.5876027415990001,3.032615260031842
"C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCCO1
",1.4406,0.661687055951,2.909224385842439
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc(Cl)cc1Cl
",3.4566,0.815956027271,2.81321602086629
"C[C@@H]1CC(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)C[C@@H](C)O1
",3.0628,0.92521162672,3.194682101993957
"C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
",2.8879,0.530768705069,1.8603331932523304
"C[C@@H](O)C[C@@H](C)CNc1nc2cc(C(F)(F)F)ccc2s1
",4.134,0.8376257079100001,3.2270722403274115
"CC(C)(CNC(=O)NC[C@@H]1C[C@H]1c1ccccc1)c1ccncc1
",3.4621,0.836760630876,3.0696622336018584
"Cc1ccc(NC(=O)NC(=O)CN(C)CC[NH+]2CCCC2)c(C)c1
",0.56204,0.726497536385,3.3856702322334167
"COc1cccc(NC(=O)CN(C)c2nc3c(OC)cccc3s2)c1
",3.3884,0.7182173124019999,2.078992297931789
"COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@@H]1c1cnn(C)c1
",2.442,0.670024989504,2.986259323818409
"[NH3+]Cc1nccn1-c1snc2ccccc12
",1.2239,0.729354758212,3.3667694246118343
"CCSC[C@H](C)N(C)C(=O)c1sc(NC(=O)c2ccco2)cc1C
",4.1154199999999985,0.770399520897,3.278226784000285
"CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1
",3.7609,0.436756009588,3.1267844114813315
"C[C@@H]1CN(C(=O)CSc2nnc(-c3ccccc3)n2N)C[C@@H](C)O1
",1.3868,0.671330779025,2.9742520526063836
"O=C([O-])C[C@H]1CN(S(=O)(=O)c2cc(F)cc(F)c2)CCO1
",-0.5057,0.775487639252,3.2339685536997056
"[NH3+]CC(=O)N1CC[C@@H](N(C(=O)OCc2ccccc2)C2CC2)C1
",0.6304,0.880730091132,3.204916926733428
"O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F
",2.7766,0.6489010244619999,3.5067700783387723
"CC[NH2+][C@@H](Cc1cccc(O)c1)c1ccncc1
",1.6543,0.8456959917319999,3.571475005787014
"N#Cc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
",2.80008,0.85091275925,3.4194597037188217
"CC(C)c1ccc(S(=O)(=O)N(C)CC(C)(C)C[NH3+])cc1
",1.6986,0.8755276903020001,2.8349779255689533
"COC(=O)c1ccc(CSc2nnc(Cc3ccccc3)o2)s1
",3.8008,0.484348496896,2.3117296696443272
"C#CCNC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
",1.806,0.841608315901,2.2055237130809293
"COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1
",2.97938,0.931425906064,2.784261707285957
"C[NH2+][C@H](c1ccccc1C)[C@@H](C)OC
",1.26422,0.775977078028,3.9319691246157205
"O=C(CCc1cccc(F)c1)Nc1ccncc1
",2.792,0.8926149445970001,1.6946751893055243
"CCC1CC[NH+]([C@@H]2CC[C@](NC3CC3)(C(N)=O)C2)CC1
",0.2199,0.691235520681,4.890524620607674
"CC(C)NC(=O)C[C@H](C)NC(=O)N1CCN(c2ccccc2O)CC1
",1.527,0.760375751816,2.6105750428819547
"O=C1[C@H](c2ccncc2)N(Cc2ccco2)C(=O)CN1c1ccccc1
",2.7913,0.723350387447,2.83068175066642
"CC1(C)CC[NH+](CCC(=O)[O-])C1
",-1.5588,0.591406461461,5.689283574634888
"C[C@H](Sc1nnnn1C)C(=O)NC[C@@H](C)c1ccccc1
",1.6106,0.828079387273,2.8665358922865134
"C[C@@H](NC(=O)N1CCCC1(C)C)c1ccc2c(c1)NC(=O)CO2
",2.6625,0.877404637032,3.0844329881239627
"CC[NH+](C)C[C@H]1CCN(C2C[C@H](C)O[C@H](C)C2)C1
",0.7989,0.813159746102,4.9244759265231135
"COc1ccc(CNC(=O)c2ccc(N(C)C)cc2)cc1OC
",2.6998,0.8865549806799999,1.669401071050757
"COC(=O)[C@@H](C)N(C(=O)[C@@H](C)NC(=O)c1cccs1)C1CC1
",1.4189,0.811388732269,3.1384646512053753
"COc1ccc(CC(=O)N/N=C\c2ccc(N(C)C)cc2)cc1OC
",2.4626,0.620281250934,1.9877844229898292
"O=C(c1noc2c1CCCCC2)N1CCC([NH+]2CCCCC2)CC1
",1.6169,0.844726380698,3.7247606479770177
"O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc2c(c1)OCO2
",3.4876,0.461336978238,2.495294169346094
"CC(C)c1[nH+]ccn1[C@H](C)C(=O)Nc1ncc(Cc2ccccc2)s1
",3.6726,0.71335409641,3.614053548699468
"Cc1cc(C(=O)NNC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C)o1
",2.27904,0.508137729686,2.3575565802137937
"CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(C(=O)c3c(OC)cccc3OC)C[C@@H]12
",2.8931,0.751243728715,3.3822537056650424
"Cc1nc(C)c(-c2nnc(NC(=O)COc3ccc(C)c(C)c3)o2)s1
",3.4442800000000005,0.735396851301,2.379108379033786
"O=c1[nH]c2ccccc2c(=O)n1Cc1ccnc(OCC(F)(F)F)c1
",2.0742,0.7841109340449999,2.3294165109019183
"C[C@@H](Nc1ccccc1C#N)c1cc(F)cc(F)c1
",4.0095800000000015,0.8703908266089999,2.5292446124119468
"CC(C)[C@H]1CC[C@@H]([NH3+])[C@H](Cc2ccc([N+](=O)[O-])c(F)c2)C1
",2.9592,0.678450791883,3.9830870092344504
"Cc1cccc([C@@H](O)C2(C[NH3+])CCC(C(C)C)CC2)c1
",3.10292,0.860912875166,3.6167170481289777
"C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[NH+](Cc2ccccc2Cl)C1
",3.1691,0.541936325392,4.100043777466834
"C[NH+](C)CCCN1C(=O)C([O-])=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccs1
",0.3903,0.671842095113,4.508712413783819
"C[C@@H]1C[C@H](c2ccc(F)cc2)C[NH+]1CCc1ccccn1
",2.2241,0.913908903676,4.125243961514266
"CCS[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)COC3)C1
",3.5125,0.874293812118,3.3568332013680937
"CC1(C)C[NH+](Cn2nc3n(c2=S)CCCCC3)CCS1
",1.50829,0.8467983524789999,4.674251254974763
"Cc1onc(-c2ccccc2)c1C(=O)NC[C@H]1COc2ccccc2O1
",3.21982,0.769960400916,2.622124058358727
"Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(F)c(Cl)c4)C3)s2)cc1
",4.45962,0.54054979449,2.8355125056229884
"Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1
",4.47042,0.555945786522,3.3213809587083656
"C[C@H]([NH2+]CC(=O)Nc1cccc(S(C)(=O)=O)c1)c1ccc2c(c1)OCCO2
",1.1244,0.779037686606,3.3548266036075827
"O=C(CN[C@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1)NC1CC1
",0.5293,0.701492494575,4.318495677283206
"Cc1c(C(=O)NCC[NH+]2CCCC[C@H]2C)nnn1-c1cccc2cccnc12
",1.31102,0.708708306442,4.100978854616384
"Cc1csc2[nH+]c(CN3CCC[C@@H](C(=O)Nc4cnccn4)C3)cc(=O)n12
",1.12422,0.735859699832,3.895485837491108
"Cc1cccc(CNC(=O)NC[C@H]2CC[C@H](C(=O)N(C)C)O2)c1
",1.43002,0.871201488338,3.060955981431828
"Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)nc1
",3.28472,0.925648670845,2.485301153380842
"CCCn1nnnc1NC(=O)c1cccc(OCC(C)C)c1
",2.3702,0.8494523336740001,2.2077873770378726
"O=C(Cn1nnc2ccccc2c1=O)Nc1nc2cc3c(cc2s1)OCCO3
",1.8111,0.567410908905,2.3782221788090037
"CCOC(=O)C[C@@H](C)NC(=O)c1cnc([C@@H]2CCCO2)s1
",2.0661,0.8172437208519999,3.331909816667217
"CC(C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCCCC1
",0.2758,0.778280395142,2.4435957893877203
"Cc1ccc(CN(C)C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1
",3.02562,0.714450625755,3.1940400232951407
"Cc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1
",3.7527,0.577352282315,2.45263171758204
"COc1cc(C)c(C(=O)N[C@@H](C)C(C)(C)C)cc1OC
",3.17662,0.907300103896,2.4759966769616835
"C[C@@H]1C[C@@H]1c1ccc(CN2CCO[C@H](c3ccco3)C2)o1
",3.5695,0.840487719228,3.551216470972021
"COC1CCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1
",2.1171,0.905593537425,2.4906920759669138
"CCOC(=O)C(C(=O)OCC)[C@@]1(O)CCCC1(C)C
",1.67,0.6135327700600001,3.363877860597721
"CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCC[C@@H](O)C2)cc1
",1.6972,0.898107297573,2.439473613123962
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+]CCc2cccs2)C1
",1.2098,0.8959751319120001,4.382307299042669
"COC(=O)c1ccc(CNc2cccc(Br)c2)nc1
",3.2428,0.864515673729,1.9358053537809283
"Cc1ccc(CCNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(Cl)cc3)c3ccccc32)cc1
",3.53222,0.417795183759,2.1333525020265984
"CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccccc5Cl)no4)cnc32)cc1
",3.1276,0.383021049817,2.4946019409071027
"CCNC(=O)CN1CCN(C(=O)N[C@H]2C[C@@H](OCC)C23CCCCC3)CC1
",1.5776,0.7403181154269999,3.781502218612976
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
",1.61602,0.360570263556,3.1748006919998613
"Nc1cccc(Oc2ncccn2)c1
",1.8511,0.7334216544959999,2.0498423117709383
"CCCc1c(C(=O)NNc2cccc(C)c2)cnn1Cc1ccccc1
",3.94922,0.614066083389,2.2207279510021216
"O=C(CCNC(=O)[C@H]1CN(Cc2ccccc2)CCO1)Nc1ccccc1
",2.0324,0.789396066223,2.366216569271499
"Cc1ccc(-n2nnnc2NC[C@H](C)CC2(C)OCCO2)cc1
",2.17182,0.8828222362420001,3.2882820047323538
"C[C@H]1OCC[C@@H]1C(=O)NCC1(c2ccccc2F)CC1
",2.3985,0.917770122009,3.3296402799483333
"Cc1nc2c(=O)n(CC(=O)NCc3cccs3)nc(-c3cccs3)c2s1
",3.26782,0.546600765058,2.6125390279252003
"CC[C@H]1CCCCN1C(=S)Nc1ccccc1C(C)C
",4.7713,0.7715629957279999,2.5643606245525543
"CCCCN(CCO)C(=O)N[C@@H]1c2cccc(F)c2CC[C@H]1C
",3.2531,0.830817163044,3.3639747314318282
"Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)c1
",2.8300400000000003,0.717642513353,3.514082583229152
"CCNc1nnc(S[C@@H](C)C(=O)NCc2ccccc2F)s1
",2.906,0.7524250366680001,2.6459949144584733
"CCn1cnc(S(=O)(=O)N2CCCC[C@H]2C[NH2+]C)c1
",-0.3606,0.832888789669,3.950554917201496
"COc1ccc(C)cc1[C@H](C)NC(=O)NCc1c(C)nn(-c2ccccc2)c1C
",4.36656,0.627003356864,2.5860449155175065
"CC(C)=CCC[C@H](C)[NH2+][C@H]1CCN(C)C1=O
",0.9154,0.7043903785079999,4.595903844137274
"c1ccc(-c2cccc(CN3CCOCC34CCC4)c2)nc1
",3.5035,0.8464796562000001,2.8921199192303764
"CCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C1CCCCC1
",3.4361,0.7498078669310001,2.097345547962464
"COc1cccc(CC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)c1
",3.6243,0.843517521523,2.8890806951403203
"CCCCNC(=O)Nc1ccc(-c2nc3c([nH]2)CC[NH2+]C3)cc1
",1.6178,0.637607882758,3.1730679015616636
"COC[C@H](O)C[NH+]1CCC(NCc2ccc(F)cc2)CC1
",-0.0301,0.681706731167,3.876161306736144
"CCONC(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.3387,0.698570297261,4.714085051969658
"CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C[NH+](C)C
",1.3783,0.758280677041,2.8356410703505244
"O=C(Nc1ccc(N2CCOCC2)nc1)c1cc2cccc(Cl)c2o1
",3.5701,0.7568652200589999,2.2354373267983494
"c1ccc([C@@H]2[C@@H](c3ccccc3)[n+]3ccccc3-c3cccc[n+]32)cc1
",4.121,0.468088310844,3.4754022934253648
"CC[C@H](C)[C@H](C(=O)Nc1cc(Cl)ccc1C)N1C(=O)c2ccccc2C1=O
",4.29782,0.7492188038709999,2.8192707760652453
"CCOC(=O)c1c(C)oc2cc(Cl)c(O)c(C[NH+](C)C)c12
",1.92142,0.8517304212700001,3.4419716424101914
"Cc1c(C(=O)NCCc2cccc(O)c2)oc2ccccc12
",3.41932,0.7591388795280001,1.9546794011428013
"Cc1ncc(-c2ccc(NC(=O)[C@H]3CSCN3C(=O)c3c[nH]c4ccccc34)cc2)o1
",4.28512,0.481549921512,2.9835113899063717
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C1\C(=O)Nc2ccccc21
",3.0797,0.694228081594,2.764516015005901
"COC(=O)CCOc1ccc(NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)cc1
",3.5207,0.5768828814,4.1868102306441966
"Cc1nc(-c2ccc(-c3noc(C4CC4)n3)cc2)cs1
",4.04592,0.700998588372,2.1332197741712786
"CCCOc1cccc(/C=C(/C#N)C(=O)NC)c1
",2.12838,0.639566578441,2.1615434259919155
"CCOc1nnnn1-c1ccccc1
",1.061,0.735598798689,2.0424464393506767
"Cc1cc(SCC2(CS)CCC2)n(C)n1
",2.92072,0.640413937904,3.2498243007926595
"C[C@@H](NC(=O)Cn1cnnn1)c1ccc(C(F)(F)F)cc1
",1.5693,0.93823755839,2.6726323677441
"CN(CC(C)(C)O)C(=O)c1cc2cc(N)ccc2o1
",1.8579,0.8327173293889999,2.5698733779136593
"COc1cccc(C[C@@H]([NH3+])c2ccc(Cl)cn2)c1
",2.2693,0.921889365509,3.0825347865040325
"CCOC(=O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1
",3.0512,0.6761544685079999,1.935677278425196
"COc1ccc(Cl)cc1NC(=O)CC[NH+]1CCOCC1
",0.5923,0.8525444924950001,3.3393749047031798
"Cc1cc2c(c3c1C(=O)/C(=C/c1ccncc1)O3)CN([C@@H]1CCS(=O)(=O)C1)CO2
",2.34522,0.700801776172,3.600990235258008
"C[NH+](C)C1(CNC(=O)c2ccccc2CN2C(=O)CNC2=O)CCCCCC1
",0.7057,0.505175326515,3.292394886434815
"CNS(=O)(=O)c1ccccc1CN[C@H](C)c1nccs1
",1.902,0.859814449464,2.772329855321784
"O=C(NCCc1nc2ccccc2n1Cc1ccc(Cl)cc1)[C@@H]1CCCO1
",3.5757,0.690150175728,2.547501282027097
"C[C@H](Oc1ccccc1)C(=O)NC[C@@H](c1ccccc1)[NH+](C)C
",1.4559,0.8206679240610001,3.3883961848341944
"O=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cccc2ccccc12
",4.4371,0.440595691675,2.118049570929079
"O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(Cl)cc1C(=O)[O-]
",2.358,0.6916403389929999,2.394186353233497
"O=Cc1ccc(OCC(=O)Nc2ccccc2Cl)c(Br)c1
",3.9325,0.786159237359,1.8614587442913602
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1ccccc1
",5.08362,0.5700147069479999,2.1852872344583907
"CCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",2.5215,0.8378538019740001,2.751857904508752
"N#CCN(C(=O)c1cc(C2CC2)nc2ccc(F)cc12)c1ccccc1
",4.42168,0.629530340028,2.385229489463661
"O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)N1CCc1ccccc1
",3.0635,0.528806575802,4.231890595279869
"C[C@H](C(=O)NCc1cccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2
",2.2840000000000003,0.806607041161,3.9486765694110906
"N#Cc1ccc(OCc2ccc(O)cc2)c(Cl)c1
",3.4962800000000005,0.897306429434,1.8079955164896544
"COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)ccc1OCc1ccc(Cl)cc1Cl
",3.5995,0.6690342437669999,3.018185023858627
"CC(C)(C(=O)N1CCc2ccc(N)cc2C1)S(C)(=O)=O
",0.9767,0.836721397185,2.5006583207905666
"Cc1ccccc1C(=O)CS[C@@H](C)CCO
",2.68182,0.771008943312,2.5968602875264324
"CCCS(=O)(=O)c1ccccc1C(=O)NCc1cc(F)cc(OC)c1
",2.948,0.811206781416,2.076035851561258
"O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1F)NCC(F)(F)F
",2.6995,0.768251533546,2.1560892944474084
"COc1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc(C)c(C)c3)o2)cc1OC
",4.73414,0.401838760741,2.618861503155987
"CCOC[C@H]1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
",2.18988,0.807174962993,2.68730335118304
"COc1cccc(N/C([S-])=C(\C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1
",3.5589,0.157112723855,2.8571172667369846
"COc1ccc(CNC(=O)COc2c(C)cc(Cl)cc2C=O)cc1
",3.16472,0.770270807053,2.0514011162747483
"COc1cc(F)cc(CNC(=O)NC[C@@H]2CC[NH+](CC(C)C)C2)c1
",1.1943,0.70819653657,4.0865919695375625
"O=C(CCc1ccsc1)N1Cc2ccccc2[C@H](c2ccccc2)C1
",4.855,0.6314631957060001,2.6610811262228196
"O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1ccc(Cl)cc1
",2.9273,0.83617656941,3.656627653421188
"CN(C)c1ccc(C[C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)cc1
",1.5521,0.894378962005,4.233604377655501
"O=C(NC[C@@H]1CC[C@H](C(=O)[O-])O1)Nc1ncccn1
",-1.1044,0.7506125370190001,3.6017065782645616
"CC(C)(C)CC(C)(C)[NH2+]C1CCCC1
",2.7072,0.714610112582,3.8087587561703087
"CC[NH+]1CC[C@H](N(C)CC(=O)N(C(C)C)C(C)C)[C@H](C)C1
",0.8768,0.800370344427,4.820940391641517
"C[C@@H](Nc1ccc(CC#N)cc1)C(=O)NCCC1=CCCCC1
",3.5597800000000004,0.738526532893,2.8043022844526337
"O=C(COc1cccc(Cl)c1)Nc1ccccc1[N+](=O)[O-]
",3.2657,0.667496078281,1.727510113261376
"COCC[C@@H](C)C(=O)N[C@H]1CCN(c2ccccc2)C1=O
",1.5807,0.87288792329,2.888034979639837
"CC1CC(NC(=O)c2cccc(NC(=O)c3ccco3)c2)C1
",3.0602,0.900294897009,1.9605509006110748
"Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3N2)cc1
",4.95332,0.508845803636,3.5717309049885806
"COC[C@@H](C)C[NH2+]C[C@@H]1CSc2ccccc21
",1.7218,0.840532232551,4.3273675970096965
"O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl
",4.2702,0.389876732468,2.1305746100100844
"O=C(COc1cc(Cl)ccc1Cl)NCCc1ccccn1
",3.1261,0.875992053908,1.8886197742783253
"C[C@H](NC(=O)N(C)Cc1ccc(N(C)C)cc1)C(=O)N1CCCCC1
",2.295,0.8914844394689999,2.565209825490649
"COCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CCc2cccn2C)C1
",1.6259,0.772324284007,3.853331230172925
"Cc1nn(CC(=O)OC(C)C)c(C)c1C[NH+]1CCCCC1
",1.02034,0.8364806495199999,3.7324136469573688
"CCOC[C@@H]1CCN(C(=O)NCCCc2nc3c(s2)CCCC3)C1
",3.0225,0.760083365343,3.025305325458828
"O=C([O-])C(Cl)(c1ccccc1)c1ccccc1
",1.9189,0.7800721606190001,2.3181204279944034
"CC(=O)Oc1ccc([C@H]2Nc3c(C(=O)[O-])ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1
",2.7101,0.277277816814,3.9119684992573793
"C[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1
",0.3822,0.810031091491,2.997705466321939
"CCNC(=O)c1ccc(CNC(=O)N[C@@H]2CCCC2(C)C)cc1
",2.8142,0.776194969756,2.6687476515855
"C[C@@H]1CCN(C(=O)C2CC=CC2)C[C@@H]1O
",1.1819,0.666955479694,3.3775196912729
"C[C@@H]1CCN(CCCN2C(=O)CNC2=O)c2ccccc21
",1.9421,0.8660288379209999,2.9267997682746056
"COc1cccc(CSc2nc3ccccc3c(=O)n2CCC(=O)[O-])c1
",1.8374,0.469813203683,2.359327826261996
"CCCC1CCC([NH+]2CCN(Cc3[nH+]ccn3C)CC2)CC1
",0.8986,0.872595592281,4.739043309109833
"COC(=O)c1ccccc1NC(=O)CN(C)C(=O)c1ccc(F)cc1
",2.323,0.846006708554,1.7841468883505556
"O=C(Nc1ccccc1OCC1CC1)c1cnccn1
",2.5177,0.904181066977,1.9655667237733996
"COc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1
",4.0388,0.601621829041,1.9711491386611983
"COCCC[NH+](Cc1ccc(F)cc1Cl)[C@H]1CCS(=O)(=O)C1
",1.0876,0.75872674793,4.3238362672525685
"O=C(N/N=C1\CCCc2ccccc21)c1cccc(Cl)c1
",3.8104,0.8158749088339999,2.0217598877713883
"CON(C)C(=O)c1ccc2nccnc2c1
",1.2632,0.7188346965539999,2.20627155227141
"CN(C(=O)NCCNC(=O)CC1CCCCC1)C1CCCCC1
",3.0471,0.7296769614920001,2.2396229897570503
"C[C@H]1c2cccn2CCN1C(=O)c1cnc2ccccc2n1
",2.6483,0.690125240176,2.8354528704138064
"C[C@H](c1ccncc1)[NH+](C)CC(=O)N1CCCCCCC1
",1.45,0.920402557862,3.771299203890164
"C[C@@H](CC(=O)[O-])Sc1ccc2nnnn2n1
",-0.8601,0.669589901186,3.897134623190768
"O=C(NCCCn1nnc2ccccc21)c1cccc2ccnn12
",1.8991,0.5732872350020001,2.485174949168784
"Brc1ccc2c(c1)=C(c1cccnc1)NN=C(c1cccs1)[NH+]=2
",0.7273,0.696419719933,3.529569863471571
"Cc1ccc([C@@H](Cl)[C@H]2CCO[C@@H]2C)c2ccccc12
",4.85312,0.680316609792,3.5079473930555416
"CC(=O)NC[C@H]1CCCN(C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)C1
",2.59164,0.6426206186760001,2.818037791258897
"Cc1cc(C)n2nc(C)c(C(=O)Nc3cc([N+](=O)[O-])ccc3O)c2n1
",2.52066,0.4279342865820001,2.4422482950001734
"COc1ccc(-c2c(C(N)=O)c(C)nc3sc4c(c23)CC[C@H](C)C4)cc1
",4.50402,0.7094868613359999,2.8048531083282264
"O=C(NCCCSc1ccc(F)cc1)NC[C@H]1CCC[C@@H]1O
",2.7681,0.530218270716,2.9371286109744217
"CCC[NH+]1CCC(CNC(=O)NCC(C)(C)SC)CC1
",1.1321,0.668604839529,4.215237193992836
"CCNC(=O)CSc1nc(C)nc(C)c1C(C)=O
",1.52424,0.502053067095,2.3200586952226843
"Cn1ccnc1[C@H](NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1)c1ccc(F)cc1
",3.7777,0.426136476537,2.754360929433428
"C[C@H](N)c1cc[nH+]c(N2CCSC[C@H]2C)c1
",1.4621,0.856577040839,4.745679443421711
"CN(Cc1ccc(Br)o1)C(=O)c1nc(C(C)(C)C)n[nH]1
",2.7299,0.926828789445,2.916218359494001
"O=C(CNS(=O)(=O)c1ccccc1)N1CCC[C@@H](c2nnc(-c3ccccc3)o2)C1
",2.4211,0.648980004498,2.6820391726230657
"COc1cccc(NCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1
",3.3719,0.805444756619,1.8410354292936424
"CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc([N+](=O)[O-])c2)C1=O
",3.5611,0.480275595376,3.284509177079628
"COc1ccc(C(=O)CSC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
",2.8403,0.791962888235,3.086698310127728
"O=C(CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(F)c(F)c1
",3.5810000000000004,0.47456873834,2.1342191002554696
"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc34)C[C@H]2C)c1
",2.40542,0.608389543567,3.0214064248714063
"CCc1ccc(CN(C)C(=O)CCNC(=O)c2ccsc2)cc1
",3.089,0.8374971940129999,2.039834447530046
"COc1cccc(CN2CC3(CC[NH+](CC[C@H]4CCOC4)CC3)CC2=O)c1
",1.5192,0.830064123644,4.469287313024354
"C[C@@H]1OCC[C@@H]1C(=O)NCc1ccc(O)c(F)c1
",1.5725,0.8671091024809999,3.129419009449909
"CC1([C@](C)(O)CCc2ccccc2)CC1
",3.1703,0.787006513672,2.869346508672619
"COc1cc(C(=O)N[C@@H]2CCCNC2=O)ccc1OC(C)C
",1.4908,0.872323104523,2.5287217622801386
"Cc1csc(CN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C(C)C)n1
",1.80932,0.8615378661399999,3.433039097789368
"O=S(=O)(c1ccccc1)C1[C@@H]2CCC[C@H]1C2Cl
",2.8662,0.768818757054,4.358445825148424
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",3.0679,0.812349163248,3.88010864821253
"COc1cc(Nc2cncc(-n3nc(C)cc3C)n2)ccc1NC(C)=O
",2.9897400000000003,0.7256045227079999,2.4193953482623964
"CCOc1ccc([C@H]2CCCN2C(=O)[C@H](C)NC(=O)c2ccco2)cc1
",3.1603,0.850858347544,2.8107849066014867
"C=CC[C@@H](C)[C@@H](C)[NH2+]CC1(N2CCCCC2)CCOCC1
",2.1856,0.731791620149,4.360256896197855
"CN(Cc1ccccn1)C(=O)Nc1cccnc1-n1cncn1
",1.7212,0.798564179124,2.384688567462927
"Cc1ccc(C(=O)NC2CC[NH+](CC(=O)N3CCCC3)CC2)s1
",0.45602,0.8565934314839999,3.4447859268199874
"C=CCNC(=O)CSCc1ccc(Cl)c2cccnc12
",3.4236,0.8144498255470001,2.3670081030837444
"COc1cc(Br)ccc1C(=O)N[C@H]1c2ccccc2C[C@H]1O
",2.8458,0.8766607530760001,2.7915058885355712
"O=C(NCCCc1nnc2n1CCCCC2)c1nccc2ccccc12
",2.9153,0.712824585916,2.340125193759365
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCC1CCCCC1
",4.29582,0.690951362017,2.3362636303491295
"COC(=O)[C@H](c1ccccc1)N1CC[NH+](C2CCCC2)CC1
",1.0438,0.855779036172,3.8747257069522685
"CCC(=O)N1CCN(C(=O)NCc2ccc3c(c2)CCCN3C)CC1
",1.8328,0.916302151029,2.2156518862308143
"Cc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@H]2c2cccs2)cc1
",4.5533199999999985,0.7467515743179999,3.0215133796155413
"Cc1cnc2n(c1=O)C[C@H](C(=O)N1CCN(C)CC1)CS2
",0.04762,0.7052478506000001,3.2371672910907714
"Cc1cc(F)c([C@H](C)[NH2+]C[C@@H]2COCCO2)cc1F
",1.31302,0.906836148064,4.211258053833019
"COc1cc(C)c(NCc2cccc(OC)c2OC)cc1OC
",3.64152,0.822484419117,1.8858878498969105
"Cn1nnnc1-c1cccc(C(=O)NC2CCCCC2)c1
",1.9396,0.940400506706,2.0574489167751704
"Cn1ncc2c(NCCc3cc(F)cc4c3OCOC4)ncnc21
",2.0235,0.7931658286390001,2.7378196171768323
"C[C@@H](O)C[C@H](C(=O)[O-])c1ccc(Br)cc1
",1.0535,0.903002638216,3.4350898561080645
"O=[S@@](C[C@@H](O)C(F)(F)F)c1cccc(F)c1
",1.8565,0.8434790216470001,3.534383399465667
"COC(=O)c1ccc2c(c1)CCN2C(=O)c1oc2c(c1C)C(=O)CCC2
",3.09652,0.7658576193950001,2.503490817177044
"Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
",3.35272,0.5584604065259999,1.982494874079045
"COc1cc(F)cc(CNC(=O)Nc2cccc(-n3nnnc3C)c2)c1
",2.4401200000000003,0.7320627521349999,2.207968782602954
"CCCCn1nnnc1CSc1cc(OC)ccc1N
",2.3563,0.623943425149,2.424134418873217
"Cc1nn(C)c(Cl)c1[C@@H](O)[C@@H]1CCO[C@]2(CCSC2)C1
",2.71762,0.906749394917,4.8224002828747885
"CCCNC(=O)CSc1cc(N2CCCC2)ncn1
",1.6951,0.639708313179,2.230792719748294
"Cc1cc(Br)cnc1N[C@@H](C)C1CCCC1
",4.14312,0.8666451194,2.7862115462676904
"C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1ccsc1
",0.8971,0.8208003614589999,4.504268463340896
"COc1cccn(CC(=O)N(C)CCOc2cc(C)cc(C)c2)c1=O
",2.01114,0.774716028372,2.2837462194542333
"CCCn1c(SCC(=O)Nc2ccccc2Br)nc2c1c(=O)n(C)c(=O)n2C
",2.337,0.5642895671379999,2.348474877329995
"Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1
",2.84214,0.563865834837,2.218582165140859
"CC(C)(C)c1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
",4.2084800000000016,0.77666576699,2.4285739782290956
"CN1C[C@@H](c2nc3ccccc3n2CCCOc2cccc3ccccc23)CC1=O
",4.6043,0.425494211098,2.719697383377829
"C[C@H](Oc1ccccc1Cl)C(=O)N1CCC(OCc2ccc(F)cc2)CC1
",4.4542,0.698082254948,2.4838130487413963
"C[C@@H]1CCC[C@H](CCNC(=O)CN2CCCOC2=O)C1
",2.1613,0.8431900209250001,3.121113646055909
"C[C@H](NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C)c1ccc(Cl)s1
",4.2129,0.8248635271439999,3.7209118067177815
"Cc1ccnn1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1
",0.34822,0.815521330349,2.18864618191644
"CCN(c1ccccc1)c1nc(N)[nH+]c(N)n1
",0.6131,0.821670440794,3.4150185049174784
"O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1[NH+]2c1nc[nH+]c2c1CCCCC2
",-1.0182,0.7443630844050001,6.8045611518863165
"Cc1cc(=O)nc2c3ccccc3n(CC(=O)N[C@@H]3CCCc4ccccc43)n12
",3.15142,0.580009834365,3.0903168935394847
"CC(C)(C)n1cc(C(=O)NC[C@H]2CC[NH+](C3CC3)C2)cn1
",0.4351,0.863266278902,4.588825304685919
"CCC(=O)N1CCC[C@@H](C(=O)Oc2ccc(OCC3CC3)cc2)C1
",3.0294,0.58726032997,2.53654650839354
"Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)N1CCN(c2ncccn2)CC1
",2.92332,0.873252074499,3.14159886292721
"CN(C)C(=O)CCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cccs1
",3.8656,0.7844322903000001,2.559391902463912
"CC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2
",3.3997,0.592074533231,3.2633296099088347
"CCC[C@H](C)NC(=O)[C@@H](C)Nc1cccc(C)c1
",3.10022,0.801689592664,2.577453332840804
"COCC[C@]1(CO)CCCN(Cc2[nH]cc(C)c(=O)c2C)C1
",1.60274,0.8450325289280001,3.4259275630367583
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CCSc1n[nH]c(=O)n1C
",-1.5373,0.628673191057,4.8324961269670865
"Cc1ccc(S(=O)(=O)[N-]c2cccc(F)c2C(=O)[O-])cc1Cl
",2.5451200000000003,0.85281623551,3.4472725097291295
"NC(=O)[C@H]1CCN(C(=O)c2cccc(Cl)c2)c2ccccc21
",2.9594,0.917135954828,2.5655197283542552
"Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(SC(F)F)cc2)n1
",2.45132,0.455536985241,2.848728401322949
"Cc1noc(C)c1CCC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1
",4.17744,0.556820059234,2.2642573227847667
"Cc1nnc(-c2ccc(C(=O)N(C)[C@H](C)Cc3ccc(Cl)cc3)cc2)o1
",4.4016199999999985,0.639823460367,2.594385879666476
"CC(C)CNC(=O)[C@@H]1CCCN(C(=O)CCC2=c3ccccc3=[NH+]C2)C1
",-0.6579,0.7416357293100001,3.647170190320649
"Cc1cc(C)n(Cc2cccc(CNS(=O)(=O)c3ccc4c(c3)CCCC4)c2)n1
",3.90554,0.6492451871930001,2.246521269992032
"CSCCOC(=O)C1(c2ccc(F)cc2)CC1
",2.7635,0.593431756571,2.262191295424845
"CCn1nc(C)c2nc(CCl)n(CCC[NH+]3CCCC3)c21
",1.3687200000000002,0.827530382424,4.247194389662939
"C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CC(C)(C)C1(C)C
",-0.1848,0.7631637267820001,4.282919203890163
"NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",1.3256,0.867368911986,2.306263757645452
"COc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(C)CC3)n2)cc1OC
",2.186,0.807940579648,2.137318269530329
"COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1OC
",3.7463,0.374692618945,2.1534521830299465
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",1.57472,0.8294974140829999,4.284546905865375
"CCCN1CC[NH+]([C@@H]2CCC[C@@](NC)(C(N)=O)C2)CC1
",-1.017,0.636150568765,4.814867752475807
"CCC[NH+]1Cc2cccc(NC(=O)C(=O)NCC(=O)NC3CC3)c2C1
",-0.6716,0.5377763389329999,3.8021903510520456
"NC(=O)c1csc(NC(=O)c2ccco2)n1
",1.0873,0.845212207856,2.159763859963718
"CSCc1ccc(NC(=O)N2CCN(c3nccs3)CC2)cc1
",3.3602,0.902962958127,2.182493389506554
"CCC(CC)NC(=O)CC1CCN(c2ccnc(OC)n2)CC1
",2.3965,0.835658971453,2.476201311435372
"CN(C(=O)c1cccc(C(F)(F)F)c1F)C1CCCCC1
",4.2492,0.7177706460590001,2.2345407864240734
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)c1cn(C)nc1C
",2.90532,0.8573539942370001,3.406905794393488
"Cc1ccc(C)n1-c1c(C(=O)O[C@H]2CCS(=O)(=O)c3ccccc32)cnn1C
",2.90314,0.627329161339,3.4233354676530285
"COCCN(C)S(=O)(=O)c1cc(Cl)ccc1Cl
",2.2603,0.839242467445,2.0162542741482468
"CC1CCN(c2cc(SCc3ccc(F)c(F)c3)ncn2)CC1
",4.2834,0.590573441243,2.3535055072395683
"CCC(=O)Nc1ccc(C)c(NC(=O)C[C@@H]2CCCO2)c1
",2.85112,0.869528809298,2.3786048399825592
"O=C1CCC(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)=NN1
",3.3356,0.563973563059,2.489051356363749
"C[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(-n2cccn2)cc1
",4.1095,0.588952347641,2.5306997233236093
"C[C@@H]1COCCN1C[C@@H]1[C@H](O)C(C)(C)OC1(C)C
",1.2716,0.818162331241,4.191362913984478
"Cc1cccc(NC(=O)[C@@H](C)[S@](=O)Cc2ncc(Cl)n2C)c1C
",2.96624,0.889665286068,3.4419218080447305
"CC(C)N(Cc1ccccc1)C(=O)c1ccc2nsnc2c1
",3.7421,0.715810264217,2.140824456087856
"Cc1cc(N)n(CC(=O)N[C@@H](c2ccncc2)c2ccc(Cl)cc2)n1
",2.72792,0.732793307085,2.7718661164134453
"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCCCCC1)c1ccc(NC(N)=O)cc1
",1.2018,0.660272197434,3.9326909362425018
"C[C@@H](NC(=O)CCOCC(F)(F)F)C(=O)N1CCOCC1
",0.3189,0.733823224139,2.772638999043835
"Cc1nn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c(C)c1C=O
",0.98404,0.7881973951360001,3.047729122721053
"NC(=O)c1ccsc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1
",0.0113,0.8224905149230001,2.6255610293390514
"Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1C
",4.1562199999999985,0.6505911616219999,2.637891010392705
"NS(=O)(=O)c1ccc(N2CCc3cc(F)ccc3C2)c([N+](=O)[O-])c1
",1.944,0.675529440231,2.2558628739200888
"Cc1ccc(CNc2cnn(CC(F)(F)F)c2)s1
",3.42742,0.907037470817,2.5907465029149925
"Brc1cccc(C2N3CCCN23)c1
",2.384,0.6941236483319999,2.7002737581059915
"C[C@@H]1C[C@@H](NC(=O)c2ccc(F)nc2)CC[NH+]1Cc1ccccc1
",1.5865,0.84494333825,4.11438610301937
"COc1cc(F)cc(CNC(=O)N2c3ccccc3C[C@H]2C)c1
",3.4951,0.920883138883,2.5550785835381635
"Cc1ccc(NCc2cccc([N+](=O)[O-])c2C)cc1C(=O)N(C)C
",3.5255400000000003,0.657585786215,2.135204874995935
"CN[C@@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1
",1.1067,0.8186521590420001,4.300657503622379
"C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1cnc2c1c(=O)n(C)c(=O)n2C
",0.8349,0.5312141576680001,2.9287560266286192
"Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)oc2C)cc1C
",5.26326,0.688193367846,1.9163618510623497
"CNC(=O)[C@H](C)C[NH+](C)Cc1cc(OC)c2c(c1)OCCO2
",-0.1368,0.7922370060889999,4.124304110884348
"CCN(CC1CC1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
",2.892,0.795519716088,2.198513709207617
"O=C(/C=C/SCc1ccco1)N[C@H](CO)c1ccco1
",2.4693,0.7664474221750001,3.407255471085332
"CC(C)(C)OC(=O)N[C@H](CNc1cnccc1C#N)C1CC1
",2.66848,0.869441329892,3.1325079665676547
"C[C@@H](CO)[C@@H](C)NC(=O)NCc1cccc(N(C)C)c1
",1.5687,0.7470897346969999,2.9550375326955862
"C[NH+]1CCN(CCC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2cc(F)ccc2F)CC1
",-1.6081,0.637469297237,4.82915555327868
"Cc1ccc(N2/C(=N/C3=NC4=c5ccccc5=NC4=[NH+]3)N[C@@]23C(=O)Nc2ccccc23)c(C)c1
",0.16444,0.5100071937039999,4.661064157338657
"c1ccc(C[C@H]2c3[nH+]c[nH]c3CCN2Cc2cccn2-c2ncccn2)cc1
",2.7516,0.583532363496,3.794099077120484
"COc1ccc(N)c(SC[C@@H]2CC[C@H](C(=O)NN)O2)c1
",0.907,0.249198817822,3.42571280742086
"C[C@H](CC(=O)N1CCOCC1)N[C@H](Cc1ccccc1)C(F)(F)F
",2.387,0.8619892365809999,3.115059018906108
"CNC(=O)CNC(=O)NC[C@H](CC(C)C)C(=O)[O-]
",-1.5562,0.543449957351,3.2348487751436785
"CCOC(=O)c1cnn(-c2ccc(OC(F)(F)Cl)cc2)c1N
",2.7991,0.668680019222,2.369877972571372
"O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1
",4.2344,0.808684671537,1.820836914272558
"Oc1cccc2c1CC[C@H]2[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",0.8061,0.8794971689309999,4.454190208921012
"CNC(=O)Cn1ccc2ccc(NC(=O)COc3cccc(C=O)c3)cc21
",2.2173,0.630147751783,2.259886401398461
"Cc1ccc(N([C@@H]2C=CS(=O)(=O)C2)S(C)(=O)=O)cc1C
",1.38014,0.853631461177,3.298572712464642
"Cc1ccc(N2CC(=O)C(C3[NH+]=c4ccccc4=[NH+]3)=C2N)c(C)c1
",-2.69686,0.593075758885,3.9347425324968057
"O=C(N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)c1ccccc1[N+](=O)[O-]
",4.4947,0.6000153945000001,2.620544478042824
"C[C@H](NC(=O)[C@H]1CC[C@H](C[NH3+])O1)c1ccccn1
",0.0483,0.814145712421,3.936498490907556
"Cc1ccc([C@H](O)CNS(=O)(=O)c2cc(C)c(Cl)cc2Cl)o1
",3.2151400000000003,0.8408839174510001,2.886666845316024
"CC(C)[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)COCC[NH3+]
",-2.0791,0.596367082866,4.719144855603755
"O=C(c1cc(Br)ccc1F)C1(c2ccccc2)CCC1
",4.8928,0.699360707553,2.152910300885944
"COc1ccccc1CNC(=O)[C@@H](C)OC(=O)c1cccn1C
",1.8954,0.8315303751090001,2.479345247739346
"CCN(C(=O)[C@H](C)N[C@@H](C)c1ccc2c(c1)OCCO2)c1ccccc1
",3.55,0.841359090294,2.9621402080567893
"Cc1ccc(CC(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)cc1
",3.97642,0.876658155493,2.976825808262493
"C[C@H]1CCC[NH+](C/C([O-])=N/c2nc3ccc([N+](=O)[O-])cc3s2)C1
",0.9096,0.394796441557,4.7829914511063825
"O=C(OCCC1CC[NH2+]CC1)C1CCCC1
",1.0833,0.738738901055,3.4721828452337657
"Cc1nc(C[C@@H](C(=O)[O-])[C@@H]2CCS(=O)(=O)C2)sc1C
",0.10324,0.808249992864,4.0662050699689365
"CC(C)c1cc(C(=O)NC2CCC(C(=O)N3CCSCC3)CC2)on1
",2.662,0.884360626279,2.6275320595785936
"Cc1ccc(CC(=O)Nc2ccccc2Sc2nc(Br)nn2C)cc1
",4.21842,0.648673917163,2.3277803802719834
"C[C@H]1C[C@H](Nc2ccc(SC(F)F)cc2)CS1
",4.3072,0.788474463453,3.570520049913936
"Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccc(C)cc4)o3)NC2=O)cc1
",4.51374,0.411197177514,3.2150056159908815
"C[C@H](CCCO)NC(=O)CC1=CCCCC1
",2.1541,0.6828262010349999,2.867350007806152
"C[C@@H](C1CC1)[NH+](Cc1ccc(C#N)cc1)C1CC1
",1.90408,0.84279647206,4.2308722402191385
"COc1ccc(CNC(=O)c2ccc(C)c(-n3cccc3)c2)cc1OC
",3.73292,0.715774030283,1.9805326079667795
"Cc1nc(F)c(Br)cc1Br
",3.05412,0.651772959673,2.7976906684506613
"COc1cc(C)c(I)c(C)c1C#N
",2.78832,0.739519682043,2.712439297520138
"CC(C)[C@@H](NC(=O)/C=C/c1ccc(OCC#N)cc1)c1ccccn1
",3.51068,0.76785786003,2.830776625622547
"O=c1[nH]c(N/N=C/c2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2
",4.2508,0.513162670349,3.105503015952735
"COc1cncc(-c2cnn(CC(=O)Nc3nn(C)c4ccccc34)c2)c1
",2.4791,0.588825214633,2.4705312872818084
"COc1cc(C(=O)Nc2nnc(C)s2)cc(Cl)c1OCC(C)C
",3.79562,0.826972738353,2.1971265861606484
"COC(=O)c1ccc(COc2ccc([C@@H]3C(C#N)=C(N)O[C@@H]4N=NC(C)=C43)cc2OC)o1
",3.5273800000000004,0.6621482136600001,3.827766556623163
"CCOC(=O)[C@]1(N)CC[C@@H](Sc2ccc(Cl)cn2)C1
",2.6402,0.8630812308140001,3.6408435400449197
"CC(C)[C@@H]1N=N[C@H](NC(=O)CSC2[NH+]=c3ccccc3=[NH+]2)S1
",-2.3017,0.599029530445,5.6213945450403555
"O=C(Cc1cccc2cccnc12)Nc1ccc2nc(C3CC3)oc2c1
",4.4346,0.56929611882,2.2447657242814754
"C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1cccc(OCC(N)=O)c1
",-0.539,0.7016625878820001,3.7292328623659152
"O=S(=O)(c1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
",3.9817,0.46756457724,2.3550450524161874
"CCn1c(S[C@@H](C)C#N)nc2cc(S(N)(=O)=O)ccc21
",1.70778,0.872880300257,2.909657327849258
"CC(C)C[NH+]1CCC(NC(=O)[C@@H](C)c2ccc3ccccc3c2)CC1
",2.7628,0.857991270655,3.7118795508663167
"CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1
",3.267,0.454234230918,2.3389561436505333
"Cc1cc2c(=O)c3ccccc3oc2c(C(=O)[O-])c1C
",1.92654,0.6352061442920001,2.6172450261606692
"CC[C@@H](C)[C@](C)(O)CNC(=O)Cc1ccc(C)c(O)c1
",2.15642,0.749646209119,3.2164529173109706
"Cc1ccc([S@@](=O)[C@H]2CCCC(C)(C)[C@@H]2[NH3+])cc1C
",2.6002400000000003,0.8865174226620001,4.232950107987669
"CCCN1C(=O)CCc2cc(NC(=O)CCC(=O)NC3CCCC3)ccc21
",3.1533,0.762054672527,2.1953291586412185
"CCc1cccc(C)c1NC(=O)C1=c2ccccc2=[NH+]C(=O)C1
",-0.02268,0.8614295035680001,3.235166518535964
"CC(C)[NH2+]C[C@H](C)[NH+]1C[C@H](C)[C@@H](C)C1
",-0.4826,0.635424719351,6.265976540420668
"Cc1nc(CNC2(C(N)=O)CCCCC2)cs1
",1.72932,0.8649628102019999,2.620194466455942
"CC[C@@H](CC(=O)N1CC[C@H](C)[C@H](O)C1)c1ccc(C)cc1
",3.10802,0.913151901717,3.18062244131598
"Cn1cc(Br)cc(NC(=O)[C@H]2COc3ccccc32)c1=O
",2.2625,0.906847803422,2.8619881515862087
"C[C@H](NC(=O)N[C@H](C)c1nnc2ccccn12)C(C)(C)c1ccccc1
",3.4558,0.72362254975,3.2075250939964706
"CCc1ccc(C[C@H](O)Cc2ccccc2)nc1
",2.7901,0.867519527817,2.354027964366894
"Cc1ccc(NC(=O)c2c(Cl)c(C)nn2C)c(Br)c1
",3.70514,0.878987616711,2.1804815227100374
"CCn1c(N2CCC(C(=O)[O-])CC2)[nH+]c2cc(C)ccc21
",0.75002,0.850749804816,3.716643881188362
"O=C([O-])[C@H]1CC(=O)N(Cc2ccc(OCc3ccccc3)cc2)C1
",1.364,0.8131480066050001,2.619387379926099
"CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1
",3.9818,0.72063592008,2.9878162557382133
"CCN(CC)C(=O)c1ccc(Cl)c(NC(=O)[C@H]2C=CC[NH2+]2)c1
",1.2623,0.8109582423989999,3.5975109173873263
"Cc1ncccc1NC(=O)N[C@H](C)Cn1cncn1
",1.19172,0.875069784578,2.8469802195720817
"CS(=O)(=O)[C@@H]1CC[C@H](OC(=O)c2cccc(Cl)c2)C1
",2.4625,0.8043172104170001,3.0069171305328077
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCCCn1cc[nH+]c1
",1.3445,0.814756873054,3.6582446917113858
"C[C@H]1COC[C@H](C)N1Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
",3.2608,0.7705555648989999,3.359305665788483
"CCOC(=O)CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
",2.7492,0.249982646817,2.245713223570437
"NC(=O)C[C@H](NC(=O)c1cccc2[nH]ccc12)C(=O)[O-]
",-1.1084,0.67187926825,3.010434250926181
"CCC[NH2+][C@H](C(C)C)[C@H](C)c1ccccc1F
",2.9272,0.777598102718,4.04989233252263
"C[C@@H](NC[C@H](O)c1ccccc1)c1ccoc1
",2.6638,0.8280176708529999,2.9101289784853637
"[NH3+]C[C@H]1CCC[C@H]1NC1COC1
",-0.6146,0.619700740736,4.337913072467641
"CN(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1
",1.3143,0.456293894713,2.9325679924405854
"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NCC(F)(F)F)o2)cc1
",3.20412,0.830388504985,2.696478008728357
"CCc1ccc([C@@H](CO)NC(=O)c2cn(-c3ccc(F)cc3)nn2)cc1
",2.4322,0.712370839128,2.626315720466179
"N#CCCN(C(=O)Nc1ccc(F)cc1F)C1CC1
",2.87478,0.90255501878,2.230592434648777
"CCC[C@@H](COC)NC(=O)c1cc(C)c(C#CCN)s1
",1.91162,0.7925342059980001,3.3970264187583474
"CC(C)[NH+]1CC[C@H](c2cc(CCO)[nH]n2)C1
",-0.2749,0.681725225799,5.009236366498634
"COc1ccc(C)cc1CN1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
",3.67612,0.5660067173800001,2.19406112636978
"Cc1nc(C[NH+]2CCN(C(=O)NC3(c4ccccc4)CC3)CC2)cs1
",1.55092,0.8803695661929999,3.5895070054074107
"COc1ccc(/C=N\NC(=O)c2ccc3[nH]c(C)nc3c2)cc1OC
",2.65242,0.550809092465,2.1558482025905104
"c1cnc([C@H]2CCC[NH+](C3CCCCC3)C2)cn1
",1.5716,0.8661427838760001,4.591870496629396
"O=C([O-])CC1CCN(C(=O)NCc2ccccn2)CC1
",0.1432,0.869574868635,2.5263749047031787
"Cc1cc2c(cc1C)O[C@H](C(=O)N(C)Cc1nnc(C3CC3)n1C)C2
",2.27144,0.8583219390539999,3.1375797251562005
"CC(=O)N1CCc2cc(S(=O)(=O)N(C)c3cccc(C)c3)ccc21
",2.72912,0.8558671044920001,2.169863573220788
"CC(=O)NC[C@H]1CCC[NH+](CC(=O)N[C@@H](C(C)=O)C(C)C)C1
",-0.8528,0.59981170695,4.530976695896402
"C[C@H](Cc1ccc(Cl)cc1)N(C)Cc1cnc2ccc(C#N)cn12
",3.92238,0.684159021006,3.023259178076797
"CCN(CC#N)S(=O)(=O)c1ccc(Br)cc1C(=O)OC
",1.76988,0.593579194865,2.4525259550431078
"CC(C)C[NH2+]C[C@@]1(c2ccccc2F)CC[C@H]1C
",2.7128,0.8234032196950001,4.205794086372986
"C[C@H](NS(C)(=O)=O)C(=O)N[C@H]1CCCC[C@@H]1Cc1ccccc1
",1.8418,0.836500345021,3.082373799427936
"CCN(CC)C(=O)CC1(C(=O)[O-])CCCCCCCCCCC1
",3.2859,0.766165596389,3.0883791419701145
"COc1ccc(S[C@H](C)C(=O)N[C@H](C#N)CC(C)C)cc1
",3.23028,0.7733336593719999,2.9703499731209337
"CCC[C@@H](NCCc1nc(C)no1)c1ccccn1
",2.44652,0.827759312542,2.881145301157161
"CC[NH2+][C@@H](Cc1cc(C)cc(C)c1)c1sccc1C
",3.54046,0.838401756359,3.6891917822232663
"COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
",4.4794,0.543751345979,4.864495177431102
"O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1)c1ccco1
",5.4821,0.604826018707,2.0017744841949567
"Cc1nn(Cc2ccccc2)c(Cl)c1CNc1cnn(-c2ncccn2)c1
",3.48102,0.5426430385600001,2.518915640513777
"Cn1cccc1[C@@H](CNC(=O)Nc1ccccc1Cl)N1CC[NH+](C)CC1
",1.3716,0.745863536563,3.7127167599672175
"O=C(Nc1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1
",4.4363,0.533390086412,1.6536997597339305
"COc1cc(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)cc2c1OCCO2
",2.4606,0.808937339225,2.672036094686554
"COCCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
",1.33059,0.5741433505820001,2.463028050911204
"CCCn1nnnc1CN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1
",0.9235,0.816349603012,2.9060186680690165
"C/[NH+]=C(\NC1CC[NH+](C2CCCC2)CC1)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",0.4314,0.464266648042,4.937219850249591
"CC[C@H](C)[C@H](NC(=O)CSc1nc2ccccc2s1)C(N)=O
",2.4046,0.7600448868899999,2.879380529547652
"CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2c(F)cccc2Cl)NC(=S)N1
",3.20702,0.698824312148,3.050786414119412
"N#C[C@@H](NC(=O)c1cn(Cc2cccnc2)nn1)c1cccc(Cl)c1
",2.36948,0.760499912044,2.8827908455575386
"C=CCOc1ccc(-c2nc(C(=O)Nc3ccccc3)cs2)cc1OC
",4.6358,0.591748247852,2.0395501048482756
"O=C(Cc1ccc(F)c(F)c1)NC1CC1
",1.7859,0.816724528916,1.7393879030440669
"CC[NH+](C)CC(=O)NC[C@H]1CN(CC(C)C)CCO1
",-1.006,0.656107662863,4.140877189704405
"COc1cccc([C@H]2CCCN2Cc2nc(C)cs2)c1
",3.79722,0.829536941649,2.601585975064113
"COC(=O)c1c(NC(=O)C(=O)NNc2ccccc2)sc2c1CCC2
",2.1052,0.443086162871,2.2594193835222534
"COC(=O)C[C@H]1CCCCN1C(=O)/C=C/c1cn(C)c2ccccc12
",3.1357,0.626073816755,2.8274652496745496
"CN(C)Nc1ncnc(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-]
",0.3804,0.584355881559,2.8506430696771297
"O=C(COc1ccc2ccccc2c1)N1CCN(c2cccc(Cl)c2)CC1
",4.2208,0.651865507786,1.866844170211925
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2cnn(C(C)(C)C)c2)c1
",2.9193,0.859389348599,2.4154642720723576
"Cc1nc(COC(=O)[C@@H]2CSCN2C(=O)CC(C)(C)C)sc1C
",3.1408400000000003,0.7653215576569999,3.2902604617591984
"CCOC(=O)c1cc(Cl)c(NC(=O)c2cccc(OC)c2)cc1OC
",3.7862,0.766598704634,1.8295522395211223
"Cc1ccc(/C=N/NC(=O)c2ccc(F)cc2)s1
",2.95952,0.66391496707,2.0114742495213283
"C[NH+]1CCC(NC(=O)Nc2ccc(Cn3cccn3)cc2)CC1
",0.73,0.792281271814,3.1405831713664867
"C=CC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1
",4.1746,0.264809811551,3.8827762872383462
"CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1
",4.3588,0.853103476769,1.91335446312014
"C[C@@H](CO)NC(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",2.4412,0.682976713441,2.1521874592778065
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(C)n2Cc2ccccc2)c1C
",4.14586,0.460893988974,2.8038750511464574
"Cc1sc2nc(-c3ccc(F)cc3)cn2c1C
",3.81874,0.618070390359,2.2887088895328653
"O=C(CCc1ccc(O)cc1)N/N=C\c1cc(Cl)cc(Cl)c1O
",3.4875,0.555918811035,2.2133320806661434
"CCOC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
",3.0984,0.7390718285519999,1.842605638358448
"CSCC(=C=O)Cc1ccccc1
",2.3501,0.6817851851090001,2.639558668927746
"O=C(NCc1ccco1)NC[C@H](c1ccc(F)cc1)N1CCOCC1
",2.2914,0.842901278483,2.6101273313320394
"[NH3+][C@H]1C=C[C@@H](C(=O)N2CCCc3ccccc3C2)C1
",1.148,0.763348428382,3.76786606544405
"Cc1n[nH]c(SCCC(=O)N2CCCC2)n1
",1.21772,0.813452431014,2.6862688766861247
"Cc1cc(CC(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)no1
",1.79262,0.831096997116,2.9298487357984233
"COC(=O)[C@@H](c1ccc(C#N)cc1)N(C)Cc1nnc(C2CC2)n1C
",1.91028,0.7521220982410001,3.0440880863602167
"CCC(=O)N1CCCC[C@H]1C(=O)Nc1cccc(F)c1C
",2.8637200000000003,0.923973538756,2.412907168805109
"Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1ccccc1Cl
",2.22792,0.873805589738,4.1987323230703035
"CCC[NH2+][C@@H](c1ccn(C)n1)[C@H]1CCO[C@]2(CCSC2)C1
",1.7369,0.907588339627,5.538448923984697
"O=C(c1ccc2[nH]cnc2c1)N1CCC[C@H](c2cc[nH]n2)C1
",2.3058,0.7624519901800001,3.3043859547333367
"CN(C)c1cccc(C(=O)N2CCC(c3ccsc3)CC2)c1
",3.8339,0.832471767125,2.184466214329614
"COC(=O)c1ccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)o1
",3.0618,0.5280233241219999,2.3603099632265074
"CC(C)[NH2+]Cc1cc([N+](=O)[O-])ccc1O[C@H](C)[C@H](C)O
",1.2147,0.588317750323,4.0345803483704765
"C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCCCl)cc21
",3.5817,0.6142845863849999,2.515335601192815
"COC(=O)[C@H](C)CNC(=O)C1(O)CCCC1
",0.2168,0.6926760359999999,3.0141603119206426
"CN(Cc1ccc(F)cc1)C(=O)c1nccn2ccnc12
",2.1406,0.742794546396,2.365515928124477
"CC(C)[C@@H](CNC(=O)CN1C(=O)c2ccccc2C1=O)N1CC[NH+](C)CC1
",-0.7463,0.673096087082,3.6493127250650716
"Cc1cc(C[C@H](C)N[C@H](C)c2ccccc2[N+](=O)[O-])n[nH]1
",2.9081200000000003,0.626711672432,3.2333154903623123
"COc1ccc(-n2nnc(C(=O)N(C)Cc3cnn(C)c3)c2C)cc1
",1.59002,0.710987347148,2.326469258154665
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
",2.8635200000000003,0.547033425175,3.994825260297347
"C[C@@H](CN(C)C(=O)c1cccc2cc[nH]c12)c1ccccc1
",4.0436,0.745550557106,2.6554418127215005
"CC(=O)Nc1ccc(F)c(NC(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)c1
",3.34314,0.882277013962,2.629470026159547
"CC(C)[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-]
",-3.3853,0.451403878545,4.1352411436309335
"COc1ccccc1NC(=O)CNc1cccc(C#Cc2ccccc2)c1
",4.1456,0.649558147413,1.969168999812705
"CCC[NH+]1CCC(N(C)C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1
",-1.4485,0.553914711747,5.30227672467842
"C[C@@H](Nc1ncc(Br)cn1)c1cc2ccccc2o1
",4.1584,0.757215422937,2.7456216647935245
"O=C(Cc1noc2ccccc12)Nc1cccc(CN2CCOC2=O)c1
",2.9612,0.7565457671760001,2.3039817161843086
"O=C(/C=C/c1cccc(Cl)c1)N[C@@H]1CCN(CC(F)(F)F)C1
",3.1060000000000003,0.8483720928049999,2.7572468568576927
"Oc1cc2c(cc1CN1CC[NH+](Cc3csc(-c4ccccc4)n3)CC1)OCO2
",2.1451,0.677470974056,3.345621629929097
"CN(C)C(=O)CNC(=O)N1CCC(c2ccc(F)cc2)CC1
",1.8029,0.932138778592,2.063029536253593
"C/C(=N/NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
",2.4222,0.458228008977,2.0856275663867367
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1
",3.1594,0.761156197246,3.0580548919493618
"CC(=O)Nc1ccccc1C[NH2+][C@H]1CCCCC1(C)C
",2.6772,0.868118601808,3.581061448728379
"COc1ccc(Nc2nn[nH]c2C(=O)NCc2ccc(Cl)cc2)cc1
",3.1403,0.621470480612,2.2984262361766423
"C[C@H]1COC[C@@H](C)N1CC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C
",2.0365,0.8651224745460001,3.80304521899956
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1
",-0.1066,0.619124935071,1.947090570034291
"CC(=O)NCCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1
",3.2132,0.753617121145,2.460724765588408
"CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1
",3.3149,0.893940243269,1.779225786959849
"COC(=O)/C=C\CCC(=O)OC
",0.6688,0.469893414548,2.2508396383309144
"C[C@@H](C(=O)Nc1ccccc1Cl)n1cc(Br)cn1
",3.4987,0.91608868054,2.4622043430651197
"CN(CC(=O)N[C@H]1CCC[C@@H]1CO)S(=O)(=O)c1ccc(Cl)cc1
",1.2377,0.808135705328,2.9092131586296297
"COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1
",3.5300199999999995,0.650995809507,1.8473175244531248
"Cc1cccn2c(CN3C[C@@H](C)O[C@H](c4ccc(F)cc4)C3)cnc12
",3.74382,0.706898200887,3.2329845119423286
"O=C1[C@@H](NC(=O)N2CCOC[C@H]2C2CC2)CCN1c1cccc(Cl)c1
",2.2657,0.8975362207170001,3.277277632202352
"CCCCOc1ccc(C(=O)N2CCC(C)(C)C2)cc1OC
",3.7462,0.7296569427069999,2.031537480768094
"C[C@H](NC(=O)N1C[C@H](C)C[C@H]1c1cccc(F)c1)c1cccc(C#N)c1
",4.551080000000002,0.8429855638770001,3.272424250901956
"C[C@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccnn2C)C[C@H](C)O1
",0.0766,0.876828985372,4.983519011051271
"O=CN[C@H](c1ccccc1)c1ccccc1Br
",3.2845,0.84555305103,2.542491787767764
"CCNC1=[NH+]C(CN2CCOCC2)=N[C@@H]2SC(C)=C(C)[C@H]12
",-0.1977,0.783112827359,4.643609203890163
"Cc1csc(CS(=O)(=O)[C@H](C)c2ccc(F)cc2)n1
",3.26662,0.8558438831849999,2.901104677165769
"N#Cc1cccc(NC(=O)CNc2cccc(Br)c2)c1
",3.3713800000000003,0.8859647980069999,1.869309317658644
"CC[C@@H](C)n1ncc(C(=O)NNc2ncnc3[nH]cnc23)c1C1CC1
",2.1547,0.594643150487,3.514622562783975
"COc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1
",-0.3337,0.788934746216,2.1327779544916896
"CC[NH2+][C@H]1CCC[C@H]1CCN1CC(=O)N2CCC[C@@H]2C1=O
",-0.0383,0.796340559047,4.438158223809348
"O=C(CCSC1=NC(Cl)=N[C@H]2N=CN=C12)NCc1ccccc1Cl
",2.8954,0.7887286890090001,3.7718228314311153
"Cc1cccc(NC(=O)c2cnn(C(=O)c3ccccc3)c2N)c1
",2.7145200000000003,0.772496578251,2.026162215754725
"CCn1nc(C)c2[nH]c(=S)n([C@H](C)c3ccccc3F)c21
",3.97211,0.717774858328,3.2923981502374686
"CNS(=O)(=O)CC(=O)NC[C@H](C)c1c(Cl)cccc1Cl
",1.7623,0.835456362864,2.918874599257096
"COc1cccc(NC(=O)N2CCN3C(=O)N(C4CCCCC4)C[C@H]3C2)c1
",2.9816,0.8782558403049999,2.7890734114556057
"CCC[NH2+][C@H]1CCO[C@@]2(CCCCC2(C)C)C1
",2.4778,0.804896122618,5.303921197756371
"[NH3+][C@@H]1CCCC[C@H]1[NH+]1CCCCC1
",-0.3917,0.576803979358,5.704138815248196
"CCOC(=O)/N=C(/NC(=O)Nc1cccc2ccccc12)OC
",3.1202,0.649402275498,2.429961548121764
"CN(Cc1ncnn1C)C(=O)CSCc1ccccn1
",1.1019,0.807759961401,2.5290834067274712
"C[C@H]1CC[C@@H](C)c2c1nc1cc(F)c(Cl)cc1c2C(=O)[O-]
",3.3916,0.7952316729250001,3.909738637088544
"C[NH+](C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21
",1.4673,0.5051072979810001,5.5954051936504605
"[NH3+]C[C@H](Cc1ccc(F)cc1)C[C@@H]1COc2ccccc21
",2.7926,0.895770319463,3.51641806895952
"Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)C1CC1
",0.45912,0.8090011661159999,2.302646488750293
"CCC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)CN1CCC([NH3+])CC1
",-1.4872,0.706836803408,4.436730079221729
"CCO[C@H](C)n1cc(I)cn1
",2.0427,0.7863432650309999,3.453658791831973
"CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21
",5.3806400000000005,0.469565301054,2.523707600582068
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)CC1CCC1
",1.8825,0.907948516716,3.986634105479915
"C#Cc1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1
",0.9765,0.803107994481,2.79202632503894
"Cc1ccccc1COC1CCN(C(=O)c2cccnc2OCC(C)C)CC1
",4.24622,0.689459674859,2.2755336985088164
"COc1ccc([C@H](C)NC(=O)C(N)=O)cc1
",0.3577,0.740422150813,2.2332404550333447
"Cc1nc(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)c(-c2ccccc2)s1
",3.92182,0.650406140125,2.6651824720785933
"CCCN1C(=O)/C(=N\NC(=S)Nc2c(C)cc(C)cc2C)c2ccccc21
",4.0591599999999985,0.597650128746,2.37969150029956
"CC(C)OC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12
",3.3080000000000003,0.404574431305,3.812917408867325
"O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCCC1
",3.8133,0.814030223812,2.0585166264175268
"CCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3csc(Nc4cccc(C)c4)n3)C2)CC1
",3.21142,0.759986012965,2.7703213812633294
"Cc1ccc(N2C(=O)C[C@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[C@H]2c2cccs2)cc1
",3.43662,0.660567495149,3.919393185863852
"CN(C)S(=O)(=O)N1CC[NH+](CCc2ccccc2C(F)(F)F)CC1
",0.2548,0.8319417461509999,3.5906635732207874
"CC[C@H](C)NC(=O)C(=O)Nc1cc(NC(C)=O)ccc1F
",1.6373,0.744135931673,2.410739273769112
"O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2ccc3ccccc3c2N1
",4.2221,0.54501706206,2.6993218280866347
"CCCCn1c(NC(=O)Nc2ccccc2C#N)c2ccccc2nc1=O
",3.71228,0.702954244397,2.3328196681317266
"[NH3+]C[C@@H](c1cccc(Cl)c1)S(=O)(=O)c1cccs1
",2.1584,0.943696863347,3.305462804603581
"CCC[C@@H]1C[C@H]1NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.5398,0.6716149534,4.7760434319956335
"Cc1cc(C)n(CCOC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
",2.99514,0.564128295285,2.3017392754318937
"COc1ccc(-n2cc(C=O)c(-c3ccc(Br)cc3)n2)cc1
",4.1229,0.634917415798,1.9737892912526915
"Cc1ccc([C@H](C)N(C)C(=O)[C@H](C)c2ccsc2)cc1
",4.37962,0.7823051851809999,3.019447322905375
"CCOC(=O)[C@@H]1C(=O)CO[C@H]1C
",0.1535,0.450666121218,3.5097657025581386
"CCc1nc(CSCc2nsc(N(C)C)n2)no1
",1.9829,0.8077406639370001,3.0748398603810543
"NC(=O)[C@@H]1COCCN1Cc1ccc(F)cc1Cl
",1.1652,0.909797201298,2.719814804603581
"c1ccc(C2=NCN(Cc3cnn(-c4ccccc4)c3)[C@H]2c2ncc[nH]2)cc1
",3.5991,0.570732376253,3.2653424837138902
"Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC3CCCCC3)ccc12
",3.31762,0.858261406407,2.556631576266845
"Cc1ccc(C)c(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1
",0.49914,0.7937613247149999,2.676004990946669
"CCc1cccc(NC(=O)c2cc(Br)ccc2F)c1
",4.4029,0.853298248496,1.6771839217538351
"CNC(=O)C[C@@H](C)N(C)C(=O)CCC(=O)NC1CCCCCCC1
",1.9787,0.748253588262,2.7696281826016844
"C[NH+]1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccco2)CC1
",0.3769,0.693084571099,3.1257629613971325
"CC(C)[NH2+]Cc1ccc(N(C)C[C@H]2CCC[NH+]2C)nc1
",-0.3333,0.7741588667939999,5.299446049179101
"N#Cc1ccc(N2CC[C@@H](Nc3cccc4c3OCCO4)C2=O)cc1
",2.54688,0.931138689034,2.9469814936081207
"O=C([O-])CSc1nc2cnccc2n1Cc1cscn1
",0.7781,0.658387496673,3.044110490351649
"FC(F)(F)C1=CCN(CCCOc2ccc3c(c2)OCO3)CC1
",3.3786,0.600223973129,2.6222509617850225
"C[C@H]1C(=O)CC[NH+](CCc2ccc(F)cc2)[C@@H]1C
",1.2505,0.8665248789040001,4.3869858755229405
"Cc1nc2ncnn2c(NCc2cc(F)cc(Br)c2)c1C
",3.25484,0.7751348755940001,2.628211808176628
"CC(C)[C@@H](C)N(CC(F)(F)F)C(=O)c1cn(CC(=O)N(C)C)nn1
",1.4153,0.786707709151,3.2692577111376635
"COc1ccc(-c2nc(C)c([C@@H](C)[NH2+][C@@H]3CCOC3)s2)cc1
",2.54042,0.919510072201,3.9047066329524434
"O=C(c1ccccc1)c1cc(Cl)ccc1NCC(=O)N1CCN(c2ccccc2)CC1
",4.3317,0.563152665111,2.003969857448551
"Cc1cc(NC[C@@H]([NH3+])[C@@H](C)O)ncc1[N+](=O)[O-]
",-0.29858,0.500127642206,4.0292806268370125
"CCOc1cccc2sc(N(Cc3cccnc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc12
",3.0472,0.531959790417,2.9758132430532243
"CNC(=O)[C@@H](C)NC(=O)Nc1cc(C(=O)NC2CC2)ccc1C
",1.14322,0.663305725626,2.4085932161016306
"C[C@H](NC(=O)c1ccncc1/C=C/C(=O)[O-])c1ccco1
",0.9287,0.8366358768150001,3.2946382167752564
"COC[C@H](O)C[NH+]1CCC(NCc2cccc3c2OCO3)CC1
",-0.4405,0.659142708948,4.090175335282401
"O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)ccc(Cl)c2s1
",4.9234,0.693370344253,2.060826086715293
"CCc1cc(OCCn2cc(C#N)cn2)ccc1Cl
",3.04958,0.832971202839,2.372333558909133
"Cc1noc(C)c1[C@H](C)n1cccc1C=O
",2.51474,0.74251974311,3.4393767210928656
"C[C@@H](C(=O)NC[C@@H]1CCCc2ccccc21)n1c(=O)oc2ccccc21
",3.3918,0.768885083087,3.0603752267678086
"C#CCN1CCN(C(=O)NC2CCN(C(=O)OCC)CC2)CC1
",0.5677,0.7864588992839999,2.35234213983774
"CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
",4.4406,0.572602356451,4.6254996121239005
"CC(C)c1ccc(C[S@@](=O)Cc2nnc(-c3cccc(F)c3)o2)cc1
",4.448,0.6250427969300001,2.8748093450158283
"Cc1ccc(OCC(=O)Oc2ccc(Cl)cc2C)cc1
",3.94124,0.610408251558,1.7066833778090196
"C[NH2+][C@@]1(CO)CCC[C@H](Oc2cc(C)ccc2F)C1
",1.37982,0.875609898982,4.096857473281496
"Cc1nc2cc3c(cc2n1C[C@H](O)COCc1cccs1)OCCO3
",2.75512,0.7282017125169999,3.0317787538820915
"COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O
",3.35842,0.509590737438,2.8075785818511747
"O=C(Nc1ccc2[nH]ncc2c1)c1ccc(C(F)(F)F)nc1[O-]
",2.3026,0.758335664181,2.780366696050756
"COc1cccc(OCC(=O)N2C[C@@H](C)CC[C@H]2C)c1
",2.721,0.845024409171,2.6834922030252564
"Cc1ccc(-c2ncc(CN(C)CC(=O)Nc3cc(C)ccn3)s2)cc1
",3.89244,0.695407129933,2.3078837514179216
"CC(C)CN(c1ncc(Br)cc1C[NH3+])C1CCCC1
",2.991,0.894260022598,3.160080873858335
"COC(=O)c1ccc(OC)cc1OC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
",2.8234,0.627797092893,3.835990938562873
"O=C([O-])C[C@H](c1ccccc1)N1C(=O)CCCCC1=O
",0.7969,0.7731023895810001,3.05719469048662
"O=C(Cc1ccccc1)Nc1cc(Cl)ccc1C(=O)[O-]
",1.8847,0.939643843144,2.0692820041826447
"CSc1cccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1
",3.6435,0.366768640005,2.315569281676078
"CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NC[C@@H]1Cc2ccccc21
",1.4893,0.841850438584,2.7991120986855997
"CC1CC[NH+](Cc2nc(=O)c3ccccc3[nH]2)CC1
",0.7379,0.848644997046,3.5443521603077333
"Cc1ccc(C(=O)N[C@@H](C(=O)N(C)Cc2cccc(Cl)c2)C(C)C)cc1
",4.06142,0.80025091282,2.3384632212714265
"CNc1nc([C@H]2CCCN(C(C)=O)C2)[nH+]c2c1CN(C(=O)Cc1ccc(C)c(C)c1)CC2
",2.40754,0.7984566305259999,3.7804125056229867
"CCOC(=O)/C([O-])=C/C(=O)c1cccc(OC)c1
",0.6852,0.337729409939,2.5528173098223697
"N#Cc1ccc(CN2CC[C@H](C[NH+]3CCCCC3)C2)c(F)c1
",1.58808,0.923828485519,3.950613447336885
"CC(C)(C(=O)N=c1[nH]c2ccccc2[nH]1)c1ccc(F)cc1
",3.0402,0.741686567438,2.7207784440353926
"COCCNC(=O)[C@@H]1CCN(c2cccc(Cl)c2C)C1=O
",1.7639200000000002,0.670739678647,2.6773257364443666
"COC(=O)c1ccc(C(=O)NCc2nc3ccccc3n2C)cc1
",2.2899,0.7490809620219999,1.8224201343067603
"Cc1cc(SCc2ccccc2)ncc1N
",3.26452,0.8089124693199999,2.0311170372212413
"COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](C)Cc3ccccc3)C2=O)cc1OC
",2.6085,0.580883052296,3.8050545005511376
"O=C(NCCC(=O)N1CCCCC1)c1ccnc2ccccc12
",2.3672,0.943376311164,1.8872913229164272
"CC(C)C[C@@H](NC(=O)N(C)CC(C)C)c1cccs1
",4.1327,0.803652862043,2.8599511094665004
"C[C@H]1CC(C(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)C[C@@H](C)O1
",4.2586,0.796368964614,3.6662525837493933
"O=C(OCC(=O)N1CCOCC1)c1ccccc1F
",0.8413,0.77357736235,1.802951507627082
"CC[C@H](C[NH3+])C(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",-1.4675,0.659408133056,6.327227310418472
"Cc1ccc(NC(=O)N(C)Cc2ccc([S@@](C)=O)cc2)cc1C(N)=O
",2.49522,0.857956136118,2.7124812301729246
"C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](C)C2)c1
",4.602,0.538776820806,2.750245236060218
"CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)CC)cc1)n2CC
",3.6561,0.5957917494030001,2.3443750002839643
"CC[NH2+][C@H]1CCC[C@H](c2cc(Br)ccc2F)C1
",3.1977,0.869635323752,4.074837357606243
"C[C@@H](NC(=O)Nc1ccccc1CN1CCc2ccccc21)[C@@H]1CCCO1
",3.9383,0.815300525811,2.984275741985403
"CCCc1ncc(C(=O)NC(=N)c2cccc(OCC)c2)s1
",3.24967,0.6239095376100001,2.6895486673604534
"COc1ccc(-c2csc(CO)n2)cc1
",2.311,0.865735310262,1.8825864282851332
"CS/C(=N\S(=O)(=O)c1ccccc1)[N-]/N=C/c1ccccn1
",2.8971,0.484916985747,3.3524090714724712
"O=C1CN(C(=O)CN2CCc3ccccc32)CCN1
",0.0075,0.836914077124,2.21262656590214
"Cc1ncccc1CN(C)Cc1ncnn1C
",1.15052,0.8016858727699999,2.4992194664559406
"C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccccc1Br
",3.65432,0.596753726987,2.6807184835916136
"CC[C@@H](C)c1ccccc1NC(=O)c1c(-c2ccccc2)noc1C
",5.41582,0.656756906826,2.4407909268143104
"CC[S@](=O)[C@@H]1CCCC[C@@H]1Nc1ccc(C(=O)N2CCC(C)CC2)cn1
",3.4454,0.835694877024,3.5787312653980123
"Fc1ccc([C@@H]2c3nc[nH]c3CC[NH+]2CC2CC2)c(Cl)c1
",2.1426,0.897978852215,4.491368434659394
"CCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccccc2C)cc1
",3.52262,0.7620874843100001,1.983212181771352
"C[C@@H](O)CC(C)(C)CNC(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.2994,0.765233946515,3.2617340377505086
"CCc1ccc[n+](Cc2cccc(F)c2)c1
",2.7239,0.6911171415009999,2.2462832579570287
"CC(=O)Nc1cccc(NC(=O)N(C)CCOc2ccccc2)c1C
",3.49612,0.8257816063240001,1.9354795878249949
"Cc1cnn(CC[NH2+]C[C@@H](O)c2ccc(C(F)(F)F)cc2)c1
",1.50732,0.801851949248,3.6992370207921175
"COC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2C)c1
",2.0677,0.8165364131,2.4037802923888503
"CCCNC(=O)[C@H](C)N1CCN(CC(=O)NC(C)C)CC1
",0.0433,0.716084293787,2.395117541553958
"CCS(=O)(=O)N(C)C1CC[NH+](Cc2ccc(C(=O)OC)c(F)c2)CC1
",0.4411,0.7506057830239999,3.614522729389313
"CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2
",4.4104,0.7721167873999999,2.825190519907101
"O=C([O-])[C@@H](Cc1ccccc1Br)CC(F)(F)F
",2.3101,0.8573570783050001,3.2880281142983763
"C[C@@]1([C@H](O)c2ccccc2F)CCCO1
",2.4282,0.8118544449869999,3.475886724239933
"NC1=NC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1Br
",3.4832,0.906287369386,2.854435152889989
"CCCC(=O)NNC(=O)CNc1ccccc1
",1.046,0.677054837301,1.7699858126097876
"CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)cc1
",3.03532,0.626110915113,1.9026379618380231
"C#CCn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc(Cl)ccc21
",2.2308,0.7287121941410001,3.213547944998405
"CNC(=O)c1cccc(NCC(=O)NCc2ccco2)n1
",0.7625,0.741266420307,2.2199074665860152
"COc1ccccc1[C@H](C)N(C)C(=O)c1ccc(Cl)cc1F
",4.3209,0.8040862977140001,2.4001571973368847
"C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3O2)cc1
",3.6434,0.880729586996,2.7699305393788554
"CCSCCSCc1nc(CC)cc(=O)[nH]1
",2.3186,0.7635228687960001,3.0498223215021785
"O=S(=O)(Cc1c(F)cccc1Cl)NCc1ccccc1
",3.0987,0.910118552832,1.917379806380449
"CCC[NH+](C(C)C)[C@@H](C[NH3+])c1ccc(C)cc1
",0.98132,0.748572603149,4.6662538709841686
"COC(=O)[C@H](C)C[NH+](C)Cc1ccc(C)c(F)c1
",0.95792,0.8049547228899999,4.01962274021914
"Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNc3ncccn3)cc12
",4.68452,0.544883770708,2.2271998136265907
"Cc1noc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.1345400000000003,0.541919834252,2.2800555885497817
"N#Cc1ccc(-c2noc(CCC(=O)c3ccc(F)cc3)n2)nc1
",2.95788,0.664133083117,2.259490329073632
"CC[NH+](CC)[C@@H]1CCN(C(=O)Nc2cc(-c3ncco3)ccc2C)C1
",2.18092,0.877371054103,3.8462925519497375
"COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc4ccccc34)c2=O)cc1
",4.09844,0.435265474679,2.255176719953381
"CC[NH2+][C@H](CSc1ccccc1Cl)Cc1nccn1C
",2.3602,0.797439845562,3.7988804047723352
"Cc1cn2c(=O)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2s1
",3.21532,0.757731510708,2.4107014034007217
"Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)[C@H]1CCc2nnc(C)n2C1
",3.59734,0.709365285444,3.362503381285215
"O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccc(Br)o1
",3.3883,0.670983520716,2.1084079178834934
"CCn1c(CN(C)[C@@H]2CCC[C@@H]2S(C)(=O)=O)nc2ccccc21
",2.4537,0.8417160145020001,3.273580981431828
"CCc1cccc(C(=O)Nc2cc(C(=O)N3CCCC3)ccc2OC)c1O
",3.4515,0.8292104642010001,1.9880366905829607
"O=C(Nc1cc(F)ccc1-n1cccn1)C(=O)N1C[C@@H]2CC=CC[C@H]2C1
",2.3745,0.6655036484269999,3.4379469190755003
"CCOC(=O)Cc1csc(NC(=O)CN2CCOCC2)n1
",0.5194,0.786619797229,2.103915928124477
"O=C(CNC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccccn1
",1.5475,0.862845165626,1.9163786797470603
"c1ccc(-n2ncc(CSc3nnc4n3CCCCC4)n2)cc1
",2.8775,0.684590780814,2.530652816452095
"CNC(=O)c1cccc(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)c1
",3.6088,0.772403300054,2.536654337197753
"COc1ccc([C@H]2CCC[NH+]2CC(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
",2.9049,0.738567858969,3.754196210137314
"C[C@H]1CC[C@H]([NH2+]Cc2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1C
",3.1363,0.676197852327,4.293905993174211
"C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl
",3.5053,0.750407369132,2.5152922723867537
"Cc1cccc(C2=CCN(C(=O)c3ccc(C(=O)NC(C)C)cc3)CC2)c1
",4.06272,0.8587667414460001,2.0875121966558368
"COc1ccc(OC)c(NC(=O)C(=O)NCCC2=CCCCC2)c1
",2.649,0.617897253653,2.17432827910314
"Cc1ccccc1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1
",3.4964,0.830361625447,2.347879175358864
"CC[C@@H](/C([O-])=N/S(=O)(=O)c1cc(Cl)sc1Cl)c1ccccc1
",3.6962,0.573108978394,3.43671027425996
"CN(C[C@H](O)C1CC1)C(=O)CC1CCC(c2ccccc2)CC1
",3.5798,0.8500145193080001,2.7878217788044357
"CCCC[n+]1ccccc1-n1nnc2ccccc21
",2.5081,0.668680883812,2.6672459215464954
"COc1cc(CN(C)C(=O)c2sc(-c3ccsc3)nc2C)ccc1OC(F)F
",5.06222,0.510275150286,2.478182100875681
"Cc1nn(C)c(C)c1NC(=O)[C@H]1Cc2ccccc2S1
",2.69244,0.919527215194,2.813532053123982
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
",1.7346,0.792436523864,2.1751989292780483
"CCN(C(=O)CN1CCN(C(=O)C(=O)N2CCCC2)CC1)C1CC1
",-0.2361,0.687513565877,2.311634411337895
"CC[C@](C)(C#N)[C@]1(O)CCS(=O)(=O)C1
",0.47588,0.744165748947,4.46811770761167
"CN(C)c1ccc(/C=C2\SC(=N)N(c3ccc(Cl)cc3Cl)C2=O)cc1[N+](=O)[O-]
",5.02327,0.394999368842,2.661737909035132
"Cc1cc(-c2nnc(CN3CCC[C@H]3Cc3cccc(F)c3)o2)c(C)o1
",4.2926400000000005,0.655082134837,2.9486230219214815
"COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2
",5.0849,0.38344660706,3.4340706758810096
"CC(C)C[C@H](C(=O)NCc1ccc(F)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",2.8078,0.612832209599,3.314077949830585
"Fc1cc(C[NH+]2CCCC[C@@H]2Cn2cncn2)c2ncccc2c1
",1.6030000000000002,0.799186698431,4.338104487122986
"COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc(C)c(C)c1)[NH+]1CCCC1
",2.01034,0.765442949163,3.6562264011784316
"CCNC(=O)C1CN(C(=O)C(=O)Nc2ccc([NH+](CC)C(C)C)cc2)C1
",0.1643,0.647839604003,3.7462648680753268
"CC(C)[C@H](NC(=O)CCC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-2.778,0.623254345517,4.229216983128717
"CC[NH+]1CCC(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
",2.1536,0.788653404905,3.4041809174437283
"C[C@H]([NH3+])COCc1cc(Cl)ccc1Cl
",2.1404,0.8553695447399999,3.258493373210687
"CCC(CC)NC(=O)[C@@H](C)N1CCO[C@H](C(N)=S)C1
",0.6666,0.715384453434,3.4607833505119228
"Cc1cc(C)c2nc(N3CCC(C(=O)NCCCOC(C)C)CC3)sc2c1
",4.06084,0.699111528659,2.3638723181133248
"CC(C)[C@@H]([NH2+]Cc1ccc(C[NH+]2CCCC[C@@H]2C)cc1)c1cccnc1
",2.4996,0.786978395611,4.922498400533146
"COCCNC(=O)C(=O)NCc1ccccn1
",-0.5396,0.5536783394100001,1.9537963895328636
"O=S(=O)(C1CC1)N1CCC(NC2CC[NH+](C3CCCCC3)CC2)CC1
",0.9126,0.767824026708,3.7625416207920255
"CC(C)[C@@H](C)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
",1.8456,0.82943888372,2.5233747120250603
"CCCC(=O)c1ccn(CC(=O)N[C@H](C)C(C)C)c1
",2.6316,0.767132713696,2.9071094805072235
"CC1(C[NH2+]Cc2cc(Cl)c3c(c2)OCO3)COC1
",1.1686,0.904456524367,3.6856941590235888
"O=C1NCC[NH+](C/C=C/c2ccccc2)[C@@H]1CC(=O)N1CCCCO1
",0.0272,0.814429211538,4.454017019845384
"COC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)c(C)c3)c2C(N)=O)C1
",2.84064,0.839339184791,2.2842858370978973
"CC[C@@H](CCO)C[NH2+]Cc1c(C)noc1C
",0.76344,0.734816265433,4.17932147633762
"CCC(=O)N1CCC(N2CCN(C(=O)[C@@H]3CCCO3)CC2)CC1
",0.7106,0.780873339862,2.739867319417668
"Cc1ccc(C[NH2+]C2CCC(C(=O)OC(C)(C)C)CC2)nc1
",2.35392,0.869673092817,3.3565122600871344
"CC(=O)Nc1ccc(Br)cc1NC(=O)c1ccn(-c2ccc(F)cc2)n1
",3.9846,0.650884810638,2.133519689674408
"CCN(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2cccnc12
",4.197,0.5298743155269999,2.1683238761580466
"N#Cc1cccc(-c2ccnc(C(=O)[O-])c2)c1F
",1.12288,0.799184647581,2.7390665029149925
"O=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCCC1
",4.0246,0.608526421487,2.151809427015729
"C=CCOc1c(C[NH+]2CCC[C@@H]2C(=O)Nc2nccs2)c(C)nn1C
",0.93582,0.729750728899,4.634717502191517
"COc1cccc(C(=O)NCC2([O-])CCC2)n1
",0.103,0.8245217587579999,2.876777874802912
"COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)[C@@H]3C=C[C@H]([C@@H]4C=CN=N4)O3)C2)c1
",1.9824,0.64774685012,4.373430019027031
"Cc1cc([C@H](C)NC(=O)C2CC=CC2)c(C)o1
",3.0398400000000003,0.8060963280519999,2.953739210861388
"Cc1cc(C(=O)OCC(=O)Nc2ccccc2Cl)c(C)n1-c1ccccc1
",4.54304,0.629746663118,1.8773895245910577
"CS(=O)(=O)N1CCN(c2ccc(OC(F)F)cn2)CC1
",0.7646,0.8355379068909999,2.2526707604264034
"C[NH+](C)Cc1nc(-c2c(Cl)cccc2Cl)no1
",1.6879,0.932465379311,3.3488963690745983
"CCOCCN(C)C(=O)c1cnc2ccc(C)cn12
",1.75122,0.776126373848,2.4908283339454176
"CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1
",3.6065,0.544247462312,2.239254481960785
"COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2scc4c2CCCC4)O3)nn1
",3.826,0.6568704096369999,3.198118187573632
"C[C@@H](NC(=O)N(CCC(N)=O)Cc1ccccc1)C1CCCCC1
",3.0424,0.7964596786429999,2.5918537482125448
"O=C(c1cccs1)N1CCN(c2cnccn2)CC1
",1.5005,0.840527554746,2.1055297127552866
"c1cc(OC[C@@H]2CCCO2)ccc1NCC1CC1
",3.0663,0.8278041008399999,2.379276697201549
"Cc1ccc(C(=O)N(c2ccc(C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1
",3.26094,0.846793054357,2.7826477003973213
"O=[N+]([O-])c1ccc(N2CCC[C@H](c3[nH]cc[nH+]3)C2)c2ccncc12
",2.6692,0.589972676343,3.8838499408434433
"C[C@@H]1CCC[C@H]1[NH2+]CC1CC[NH+](Cc2cccs2)CC1
",1.295,0.8260058520870001,5.436148614833785
"C[C@H]1C[C@@H]1C(=O)N1CCN(CC2=Cc3ccccc3OC2)CC1
",2.2626,0.85998572332,3.126899272515745
"CC[C@@H](C)[NH+](C)CC(=O)NC1CC[NH+](CC)CC1
",-1.517,0.562908086983,5.66918363111396
"COc1ccc(S(=O)(=O)NC(C)(C)C)cc1N
",1.3542,0.8106406965620001,2.0381155328895058
"Cc1noc(C)c1C[NH2+]Cc1cc[nH]c1
",0.8831399999999999,0.791895042879,3.928597161737727
"COc1ccc(OC)c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1
",2.206,0.888768964889,2.072177135611197
"CC[C@@H](C)Oc1ccc(N[C@H](C)c2nc(C3CC3)no2)cc1
",4.2974,0.791940442476,3.0619994369226684
"CCOc1ccc(-c2nc(C)c(C(=O)N(C)C(C)C)s2)cc1
",3.99762,0.8071710407780001,2.127207972571373
"Cc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)c1
",4.30512,0.445066399195,2.9925252827022675
"C[C@H]1CCC[C@H](C[NH2+]CCNS(=O)(=O)c2cccs2)C1
",1.4161,0.7548756498800001,4.0524083828980135
"COc1cccc(-c2noc(CSCc3noc(C)n3)n2)c1
",2.87002,0.6801303491670001,2.4239404244944485
"O=C=N[C@@H]1CCCN(C(=O)C(F)(F)F)C1
",0.8755,0.49555926486,3.4229311897232755
"C[C@@H]1CN(c2ccccc2C#CCO)S(=O)(=O)C1
",0.8163,0.777025457992,3.4612874199881967
"C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O
",1.7968,0.6772710719930001,2.541977434669139
"CCN(CC)c1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c(=O)n1C
",3.9455,0.488811760892,2.9888462653835934
"COc1ccccc1NC(=O)C1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1
",2.0795,0.567747680887,3.0304381215857408
"C[C@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1
",4.8457,0.311326009452,2.800181388323823
"CCNS(=O)(=O)c1cccc(C(=O)NCC(C)C)c1
",1.3706,0.8370848619589999,1.8407919299498552
"Cc1nc(-c2cccc(F)c2)sc1C(=O)NCC1CCC(C(=O)[O-])CC1
",2.54372,0.8690623878,2.6196088361443777
"C[C@H]1CN(C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)C[C@H](C)O1
",2.7324,0.767725585555,3.438980566275037
"O=C(NC[C@H]1COC2(CCCCC2)O1)c1ccncc1
",1.8872,0.921212128293,3.2784059007242887
"CC[C@@H](C)[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N1Cc2ccccc2C1=O
",4.8192,0.763813931248,2.8802796991421697
"CCC[C@@]1(c2nnc3cc(C)nc(C)n23)CCC[NH2+]C1
",1.13624,0.92439416154,4.392571902748043
"O=C(NCC#Cc1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1
",2.7011,0.566088909018,2.298171322972617
"N#C[C@@H]1C2=C(CCCC2)S[C@H]1/N=C/C1=c2ccccc2=[NH+]C1
",0.66268,0.830935896832,5.137879414017531
"COc1ccsc1C(=O)NC[C@H](O)c1ccc(Cl)s1
",2.935,0.883115286838,2.9344614484061395
"Cn1nc(C2CC[NH+](Cc3ccncc3)CC2)n(C2CCCC2)c1=O
",1.0544,0.91599558623,3.7440478642061463
"O=C1C[C@@H]([NH2+]Cc2cccnc2)C(=O)N1c1ccc(Cl)cc1
",1.1305,0.8709870569529999,3.43953192261161
"COc1cccc(OCC(=O)NC[C@H]2CCS(=O)(=O)C2)c1
",0.6249,0.84797979109,2.5294223106474867
"COC(=O)c1ccc(N/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
",2.6383,0.371887508427,2.3183184719594787
"CC[NH+]1CCC[C@@H]1CN(C)CC(=O)c1ccc(Cl)cc1
",1.5217,0.812740759119,4.151580115113168
"O=C(Nc1nccs1)c1ncccn1
",1.1854,0.810731559211,2.3059353699322878
"C[C@H]1CCC[C@@H](NC(=O)CCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)[C@H]1C
",3.6484,0.783692600573,3.6017587614922766
"CCC[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CCO1
",1.8946,0.851315001344,2.8937505362008853
"Cc1ccc2cccc(C(=O)NCCc3ccc(-n4cccn4)cc3)c2n1
",3.70142,0.576567562133,2.1353719209422066
"O=C(Nc1ccc(F)cc1OCC(F)F)NC1CCCC1
",3.5337,0.853442071949,2.180762786012352
"Cc1nc(NC(=O)c2ccccc2Cl)sc1Cc1ccccc1
",4.94802,0.697671545212,1.882908304442367
"CCn1c(C2CCN(C(=O)C[C@@H]3C(=O)Nc4c(C)cccc43)CC2)n[nH]c1=O
",1.73172,0.8461237182350001,3.2367205474223333
"Cc1cc(NC(=O)CN(C)C(=O)C[NH+](C)[C@H](C)c2cccc(Cl)c2)no1
",1.30922,0.7683393789399999,3.8605354087829764
"COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@H]1c1ccc(SC)cc1
",4.32334,0.563016522746,2.958562864235456
"O=C(NCC(F)(F)F)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
",1.794,0.8153246811660001,2.135751462420986
"CN(C[C@@H]1CCCC[NH+]1C)C(=O)c1ccc[n+]([O-])c1
",-0.5408,0.612471279282,4.659870825966546
"CC(=O)Nc1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)CC2=O)cc1
",3.2482,0.7464841448720001,2.979191389906372
"Cc1c(Cl)ccc2sc(NC(=O)c3cc4ccccc4o3)nc12
",5.25662,0.520981208364,2.164249563183624
"CC[NH+]1CCN([C@H](C)CNC(=O)/C=C/c2ccc(Cl)cc2)CC1
",1.0783,0.7729247986839999,3.8040165717038437
"COCC(=O)N1CCN(C(=O)N[C@@H](c2nccs2)C2CC2)CC1
",1.0944,0.883675479203,2.9458170450766232
"CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(OC)c1
",4.0911,0.560572373753,3.2278739753465686
"CC(C)CNC(=O)NCc1nnc(C(=O)Nc2ccccc2)s1
",2.2456,0.7569928684839999,2.1490081753406987
"Cc1cccc(C(C)C)c1NS(=O)(=O)c1cc(F)c(F)c(F)c1
",4.33652,0.804672024866,2.217260075622004
"O=C(NCc1ccc(-n2cncn2)nc1)N1CCC[C@@H]1c1ccccc1
",2.709,0.782826532377,2.7117795134299723
"N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(Cl)cc1Cl
",1.4233,0.3804602634350001,2.7529358126097883
"C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCOC1
",1.4759,0.857725558324,2.76662947098837
"COc1ccc(OC)c2sc(N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)nc12
",4.5827,0.554575287729,2.3030296494761977
"CC(C)CC(C)(C)CNS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl
",3.1251,0.816387528943,2.859871424928436
"Cn1ncc2c(N3CCN(CC(=O)NCc4ccc(F)cc4)CC3)ncnc21
",0.9408,0.716964680237,2.2183750660301818
"Cc1cc(N)c(S(=O)(=O)NC[C@@H]2CN(C)CCO2)cc1C
",0.49454,0.806621456906,2.939375841149099
"NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=S)o2)cc1
",4.6357,0.446762416474,2.4793806813711328
"CCOC(=O)N1CCN([C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
",1.9436,0.748865501623,4.043818767675071
"O=C(C[C@@H](C(=O)[O-])[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
",0.5755,0.746625067856,3.8233877372108207
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(C)c(OCC)c2)C1
",3.94242,0.732432266084,2.811757852988324
"O=C(Cc1coc(-c2ccccc2)n1)Oc1ccccc1
",3.4897,0.529573794112,1.9121051588937077
"C=CCOc1ccc(C=NNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
",3.8706,0.43265704219,2.275626144977389
"CC(C)(CNC(=O)N1CCOC[C@@H]1C1CC1)c1ccc2c(c1)OCO2
",2.5133,0.908784216711,3.1218871348316477
"CC1CCC(NC(=O)c2csc(S(N)(=O)=O)c2)CC1
",1.704,0.8973526388899999,2.3392474642345764
"CC(C)CO[C@H]1CC[NH+](Cc2c[nH]nc2-c2c(F)cccc2F)C1
",2.1847,0.8517090372570001,4.635485084280591
"CC(C)c1nsc(S(=O)(=O)[C@@H](C)CCCl)n1
",2.4526,0.778178273847,3.760931766047911
"Cc1oc(-c2ccco2)nc1C[NH+]1CCCC[C@@H]1[C@@H](C)O
",1.56122,0.905332689326,4.670083608424734
"Cc1cc(NC(=O)C2(C)COC(=O)OC2)c2ncccc2c1
",2.65482,0.85953782331,2.790735019717774
"Cc1ccc(NC(=O)CCNC(=O)c2cccc3cc[nH]c23)c(Cl)c1
",3.88832,0.628050517009,2.1081277258841187
"O=C(NCCCn1cc[nH+]c1)NNC(=O)c1ccc(-c2ccccc2F)s1
",2.2041,0.4477118786600001,3.211456731068792
"Cc1[nH+]ccn1Cn1cc(C=O)cn1
",0.12542,0.664224763716,4.295932124153676
"NC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1nc2ccccc2o1
",1.5761,0.826873121551,3.9595238192747786
"CCc1n[nH]c(C(=O)N2C[C@H]3CCCN3C[C@@H]2C)n1
",0.6758,0.866885489749,3.5660835013414847
"Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1C
",4.08654,0.805474537506,1.4959038056435308
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCO
",2.4079,0.486284990351,2.119295233684221
"CC[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
",4.1594,0.8287203108910001,2.8166527598709137
"COc1ccc(Cl)cc1C[C@H](O)c1cscc1C
",3.99462,0.8862427755750001,2.8850769584497358
"CCc1noc(C[S@](=O)CC(=O)N2CCCc3ccccc32)n1
",1.8601,0.840014187625,3.1166127739631224
"CC(C)(C)c1ccc(=O)n(C[C@H](O)COc2cccc([N+](=O)[O-])c2)n1
",1.8889,0.63533632194,2.8465710491774487
"COC[C@@H](NCc1cnc(-c2ccc3ccccc3c2)nc1)c1ccnn1C
",3.5076,0.524844450271,2.9945104279647605
"COc1cc(NC(=O)c2ccccc2SCC#N)cc(OC)c1
",3.5717800000000004,0.8008190363600001,2.08203113392058
"Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2cccs2)CC1
",3.3102400000000003,0.5617405843150001,2.3519351997078566
"COc1ccc(-c2csc(CN3CCOC3=O)n2)cc1
",2.7709,0.863555278492,2.2180226919431623
"C[C@H](c1cccs1)N(C)Cc1ccc(C(N)=O)cc1
",3.04,0.9003610685410001,2.4312295180723233
"C[NH2+][C@@H](CSc1ccc(Cl)cc1)C1CC1
",2.4039,0.7851740778380001,3.65143179411888
"COc1ccc(C(=O)Oc2ccc(Cl)cc2C)cc1OC
",3.88482,0.614237732138,1.6907576787876089
"CC[C@H](C)[C@@](C)(O)[C@@H]1CCOC2(CCCCC2)C1
",3.913,0.799589440386,4.450500946442299
"COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C(C)=O)cc4)c3N2)cc1OC
",5.0155,0.454080648543,3.5084559428373296
"CC1(C)CCSC[C@]1(Nc1ccccc1Br)C(=O)[O-]
",2.5128,0.915118985332,3.869691067698313
"CC[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(F)cc1
",3.5853,0.8433381848010001,2.695794409734841
"CCCNC(=O)[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2cccc(C)c2)C1
",2.26982,0.714816393163,2.725538776065246
"COc1ccc(CNC(=O)C2(c3ccccc3)CC2)c(OC)c1OC
",3.0604,0.8310273905769999,2.0992637636491693
"CN(Cc1ccccc1F)C(=O)Nc1cccc(C(=O)N2CCCCC2)c1
",4.1157,0.8481653020550001,1.9415435442556035
"C[C@@H](NC(=O)c1cccs1)C(C)(C)C
",2.9125,0.79355718667,2.6061645297923697
"CCO[C@@H](C)C(=O)N1CCC[C@H](C(=O)NCC(F)(F)F)C1
",1.3285,0.842492943511,3.034068654439615
"COc1ccc2c(CN3CCO[C@@H](c4ccc(Cl)cc4)C3)n[nH]c2c1
",3.7984,0.74787776838,2.8528712723225564
"CNC(=O)[C@@H](C)CN(C)C(=O)c1cccc(-n2ccnc2SC)c1
",2.0483,0.816862468933,2.9414694413429423
"CCN1C[C@H](CN(C)Cc2[nH+]cc(C)c(OC)c2C)Oc2ccccc21
",2.84544,0.792121033897,3.807642781668582
"Cc1cn2c(=O)cc(CSc3ccccc3C(=O)[O-])nc2s1
",1.72022,0.6859062660799999,2.8858938286507763
"CO[C@]1(C)C[C@@H]([NH2+]C[C@@H](O)c2cccc(C)c2)C1(C)C
",1.79542,0.868577528175,4.459703988512207
"CC[C@](C)([NH3+])C(=O)N(C)Cc1ccc(Br)o1
",1.4111,0.920560189719,3.7529108869270313
"CS(=O)(=O)CCOc1ccc(Cl)cc1NC1CCSCC1
",3.0709,0.844728482112,2.4743505304712823
"CCCC[C@@](CC)(C[NH3+])Cc1ccc(O)cc1
",2.7632,0.74690510183,3.3235876560332365
"CCCN1CCO[C@@H](C(=O)c2cccc3ccccc23)C1
",3.1333,0.7966200423090001,2.5683613193464847
"C=CCN1C(=O)/C(=C/c2c(N[C@@H](CC)CO)nc3ccccn3c2=O)SC1=S
",2.2645,0.407560165287,3.3157845800790633
"Cc1cc(C)c(NC(=O)C(=O)NC[C@H](O)C2CCOCC2)c(C)c1
",1.45406,0.734801354047,2.846029581203084
"COc1cc(C[NH+](C)C2CCC(OC)CC2)cc2c1OCCO2
",1.4387,0.89965437896,3.927154032704381
"O=C1OC(c2ccccc2)=N/C1=C/c1ccc(S(=O)(=O)C(F)F)cc1
",3.0274,0.611504702851,2.3123758515612582
"O=c1c(Cl)c(NC[C@H](O)c2ccc(F)cc2F)cnn1-c1ccc(F)cc1F
",3.5878,0.611777288175,2.9339533728247784
"CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1c[nH]c3ccccc13)N2
",5.0249,0.544881049175,3.5575973481010577
"Cc1cc2c(cc1C)O[C@H](C(=O)NNC(=S)NCCc1ccccn1)C2
",1.73994,0.566599165609,2.927224452274912
"CCOC(=O)[C@]1(N)CCC[C@H]1CC[NH+]1CCC[C@@H]1C(C)C
",1.1405,0.732216865424,5.2098378969929175
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
",3.0452,0.617134234956,1.9908438153193888
"CC(C)(CO)CCCNC(=O)c1c(O)cccc1O
",1.6263,0.594694112689,2.3919964548367343
"c1ccc(CSc2nc3ncccc3[nH]2)cc1
",3.2502,0.704035817561,2.012599613514764
"C[NH+]1[C@H]2CC[C@@H]1CCN(C(=O)C(C)(C)/C(N)=N/O)C2
",-0.963,0.274151243677,5.791347863391365
"O=C(NCc1cn2ccsc2n1)Nc1cc(Cl)ccc1Cl
",4.0243,0.728702392631,2.3150282358167846
"CC(=O)c1c(C)[nH]c(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1C
",2.77644,0.64188401412,3.9976257004971063
"CCNC(=O)N1CCc2ccc(NC(=O)N(C)[C@@H]3CCC[C@H](C)C3)cc21
",3.821,0.8359036055750001,3.1847586029532677
"CC[C@H](CCO)CNC(=O)/C=C/c1ccc(C)o1
",2.12602,0.7323879644499999,2.9429954199881965
"CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1
",2.0526,0.736549031022,3.518809997308692
"O=C([O-])[C@@H](F)[C@H]1CCCc2cccnc21
",0.5895,0.7278422602399999,3.874237273690482
"C=CCNC(=O)[C@@H](C)[NH2+]CC1(c2ccc(Cl)cc2)CCOCC1
",1.6423,0.749477605557,3.7407907728872742
"C[C@H]1C[C@@H]1C(=O)N1CCN([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",1.796,0.776375024736,3.204688176597968
"COCCN1C(N)=[NH+]CC12Cc1ccccc1C2
",-1.1187,0.7478975841419999,3.9436782602248823
"CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1F)C2
",2.3316,0.8116531810609999,3.6224344759570686
"CCOc1ccc(C[NH2+]C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1Cl
",2.8858,0.861219183249,5.536674190575676
"Cc1c(F)cccc1[C@@H]([NH3+])CO
",0.40942,0.677447442717,3.61902828617335
"Cc1ccc([C@H](OC[C@@H](O)Cn2nc(C)nc2C)c2ccccc2)cc1
",3.37046,0.695334100821,3.0262329315495133
"Cn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21
",3.2658,0.7796914761470001,1.803724389662941
"COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(C)cc4)ccn3n2)cc1OC
",2.8050200000000003,0.482243918839,2.333729789733214
"O=C1C[C@H](CO)CN1Cc1ccccc1
",1.0274,0.811306420711,2.3425778712975145
"Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)NCc2ccccc2)cc1
",4.73572,0.557234123435,1.9491592681384624
"Cc1nc(-c2cccc(C(=O)Nc3cnn(C[C@H]4CCCO4)c3)c2)cs1
",3.74632,0.723093433888,2.764105434876948
"O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(c2ccccc2O)CC1
",3.6614,0.500005164415,2.2661479446844
"O=C(c1cccc(Cl)c1)N1CCO[C@@H](Cc2ccccc2)C1
",3.4237,0.8504632013179999,2.3075833992599613
"Cn1ccnc1[C@@H](O)[C@@H]1CCC[NH+](C2CCC(C)(C)CC2)C1
",1.7172,0.8997083005600001,4.910976893566416
"O=C(CCNC(=O)C(=O)Nc1cc(F)ccc1Cl)NC1CCCCC1
",2.3728,0.696681384839,2.038657170242576
"CCc1nn(C)cc1C(=O)NCCC1CCN(CC(F)(F)F)CC1
",2.3767,0.8609356651350001,2.639019517276731
"Cc1cc(=O)[nH]c2c(C)cc(-c3cc(C)c4[nH]c(=O)cc(C)c4c3)cc12
",4.2702800000000005,0.519352994583,2.5063460764589043
"CC1(C)C[C@@H](Nc2ccc(-c3c[nH]cn3)cc2)C(C)(C)O1
",3.8347,0.8725005896860001,3.593360772185948
"O=C(NCc1cccc(OCc2ccccn2)c1)c1nc2cccnc2nc1[O-]
",2.0024,0.541853185299,2.662264197539324
"O=C(Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccco1
",2.755,0.756794515528,2.8317688680753257
"COc1ccc([C@H](NC(=O)C2C[C@H](C)O[C@H](C)C2)c2ccccc2Cl)cc1
",4.7578,0.7687351139640001,3.2999000164247363
"CC(C)n1c(=O)[nH]c2c(c1=O)[C@@H]1c3ccccc3OC[C@H]1CO2
",1.6504,0.875725651606,3.752221983650763
"C[C@@H](CNc1ncc(C(=O)N2CCCCC2)cc1Cl)N1CC[NH+](C)CC1
",0.9918,0.810939713199,3.7728558452063052
"CCOc1cccc(NC(=O)C(=O)NCc2cnc(C)s2)c1
",2.10512,0.830510754287,2.1195382455242253
"Cc1ccc(NC(=O)NC[C@@H](C)C#N)c(F)c1
",2.4153,0.844581584739,2.5447793517565707
"COc1ccc2c(c1)c(C)c(C(=O)N1CCCC[C@@H]1C[NH+](C)C)n2C
",1.63452,0.923499476185,3.597831899069245
"COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H]1CCCC[C@@H]1C
",3.7551,0.763923912863,2.8962046388206204
"Cc1ccc(NC(=O)c2cc(C(C)C)no2)c(O)c1
",3.06432,0.8217033608550001,2.2391211328736293
"CCCC(=O)N1CCCC[C@H]1C(=O)N[C@H](C)c1cccc(N2CCCC2)c1
",3.6452,0.808602281909,2.827325821020292
"Cc1nonc1CC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1
",2.59792,0.731073018119,2.3958636985088173
"O=C(NNS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1cccc(O)c1
",3.0632,0.6928161033079999,2.0945294894636604
"CC(C)(C)c1ccc(CNC(=O)C(=O)NCCc2ccccc2)cc1
",2.9592,0.81584124548,1.8079624449678509
"COC(=O)Cc1ccc(C[NH+]2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)s1
",1.1201,0.7754621701890001,4.799718046080686
"CC(C)NC(=O)c1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1
",3.8643,0.8119615243430001,1.7352298314943668
"CC(C)CN(C(=O)COc1ccc(Br)cc1C=O)C1CC1
",3.2874,0.694215222954,2.3020881548451264
"CCN(CC1CC[NH2+]CC1)S(=O)(=O)c1cn(CC)cn1
",-0.113,0.821269605806,3.886560026160669
"COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)c(F)c1F
",4.7943,0.366939200988,2.5008027336108185
"O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)Nc1ccc(Br)cc1
",4.7262,0.363359164516,1.952136612725596
"CC[C@@H](c1ccccc1)[S@@](=O)CC(=O)Nc1cccc(Cl)c1C
",4.48692,0.798545021111,3.1111028564318293
"O=C1CC[C@H](Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1
",4.9273,0.741282840403,2.993368182601685
"Cc1nn(-c2ccc(C(=O)[O-])cc2)c2c1[C@@H](c1ccc[nH]c1=O)SCC(O)=N2
",1.65672,0.700881390694,3.841052582475888
"CCOc1ccc(/C=C/C(=O)Oc2ccccc2)cc1OC
",3.7127,0.450082132193,1.7950530275164276
"COc1cc(/C=C/C(=O)N2CCC[C@@H](c3nn(C)c(=O)n3C(C)C)C2)cc(OC)c1OC
",2.6079,0.608570963466,3.1895962818467645
"O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)Nc1ccccc1
",2.2693,0.5868923000190001,2.166636612725595
"CSc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)ccc1N
",3.04638,0.4795493637080001,2.6728486214772715
"CC[C@@H](C)C(=O)Nc1cccnc1Oc1ccc(OC)cc1
",3.8671,0.851273979094,2.332142805277332
"N#CCSc1cccc(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)c1
",3.55858,0.789266979897,2.64595852205912
"CC(C)c1cc(C(=O)NCCC[NH+]2CCCC[C@H]2C)on1
",1.3752,0.7876025604629999,4.424948669339968
"[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12
",-2.8486,0.503181274046,5.0301367765501706
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(Cl)c2)cc1
",3.5419,0.540657970221,2.435834336671247
"CCOCCCNc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[nH]1
",0.5541,0.731207894427,3.3939034058234974
"CC(C)c1n[nH]c(-c2ccccc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1
",4.3261,0.609650454722,2.6140557521952044
"O=Cc1cccc(S[C@H]2CCOC3(CCCCC3)C2)c1
",4.4731,0.734781868506,3.744033280124549
"CCNC(=O)C[NH2+]Cc1ccc(SC)cc1
",0.608,0.727811719179,3.2695207830406385
"O=C(Nc1ccc(Sc2cccs2)cn1)c1ccc([O-])nn1
",2.4102,0.7903359946100001,3.0705731168021417
"C[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
",3.4919,0.782648186407,2.9837586722890244
"Cc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@@H](C)C(=O)NC[C@@H]3CCCO3)CC1)O2
",2.39522,0.818143709022,4.069383426491742
"COc1ccccc1[C@H](C/N=C/c1cccc(OC)c1O)[NH+]1CCCC1
",2.2483,0.750990594827,3.9496076373060958
"Cc1ccc(-c2n[nH]cc2C[NH2+]C[C@H]([C@@H]2CCOC2)N2CCOCC2)o1
",0.77882,0.774379999372,4.482600577417159
"C[C@H]1CCC[NH+](C[C@H](O)CN2CCOCC2)C1
",-1.0057,0.6982574628650001,4.687378846128253
"Cc1cc(C)c2nc(NC(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)sc2c1
",3.79024,0.765662342403,4.087017215431623
"COc1cccc(CSc2nnc(NC(=O)CC(C)C)s2)c1
",3.8236,0.595394340775,2.084860329891473
"CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(-c3c[nH+]c4n3CCC4)c2)cc1
",4.0137,0.6981893417939999,3.043854672218652
"O=C(Nc1ccnn1C1CCCCC1)N[C@H]1CC=CCC1
",3.6185,0.813181661955,3.022422870011579
"Cc1nc([C@H](NC(=O)[C@@H]2CCO[C@@H]2C)c2ccccc2F)no1
",2.14772,0.937385994278,3.775072778717876
"O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NC1CC1
",1.3987,0.882180300353,2.297597390022796
"Cc1ccc(-c2cnn3c(N4CCCCC4)cc(C)nc23)cc1
",4.00344,0.6918417099690001,2.218952172514591
"C=CCCO[C@H](C)C(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C
",3.5113,0.580839879493,3.4349214284075678
"Cc1cc(C)cc(C[C@@H](C)[NH2+][C@H](C)CCn2cncn2)c1
",1.86814,0.8502740508859999,3.9912073394833847
"O=C(NCc1ccccc1F)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
",4.8622,0.4750330631800001,2.155985964981861
"CC(C)Nc1nc[nH+]c(N2CCc3ccccc32)c1N
",1.9924,0.899371461,3.4120477791971053
"CC(C)n1cc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)c2ccccc21
",5.0065800000000005,0.494057385014,2.7575181015832917
"Cc1ccc(NC(=O)NCCCn2nc3ccccn3c2=O)s1
",2.07772,0.705515344666,2.561199912833974
"CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCC(C(N)=O)CC3)o2)cc1
",3.4139,0.5122872804249999,2.4232063059440256
"COc1ccc2c(c1)[C@H](O)[C@@H]([NH+](C)CC1CCC1)CC2
",1.3582,0.879940562156,4.265644464702682
"CCc1nn(C)cc1NC(=O)CCc1ccccc1C
",2.86222,0.901805479986,2.2166743118749537
"CC(C)Cn1nccc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
",1.9316,0.924984375709,3.5414241613257094
"CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3ccccc31)C2=O
",2.0764,0.8410760290710001,2.8097733753516887
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1ccc(C(F)(F)F)cc1
",0.2486,0.88679641891,4.724673219281437
"CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C
",4.7393,0.7244813423909999,4.0104040338088325
"Cc1nc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)nc2c1CCC(=O)N2CC1CCCCC1
",2.63032,0.687453374453,3.328583962850669
"CC[C@@H](C[NH2+][C@H](C)c1ccc(F)cn1)Oc1cccc(F)c1
",2.8418,0.848005653004,3.8783887669474817
"Cc1ccc(-c2nnc(C3CC[NH+](Cc4ccc5ncccc5c4)CC3)o2)s1
",3.61722,0.5625507808479999,3.52178530184524
"Fc1cc2[nH]c(CSc3ccccc3)nc2cc1Br
",4.7568,0.667627250931,2.242277474993049
"CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C
",4.00122,0.6980671228149999,2.979512817943263
"CCOC(=O)c1sc2nc(C)nc(N3CC[NH+](C[C@@H]4CCCO4)CC3)c2c1C
",1.36874,0.766257362578,3.998580230966637
"Cc1cccc(NC2=[NH+]C(=N)c3ccccc32)c1
",1.27329,0.693924038732,3.0466615798380685
"C/C=C/CS(=O)(=O)Cc1nc(-c2cccc(C)c2)no1
",2.53592,0.790371870342,2.650795740446384
"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1
",2.1919,0.641771646087,3.0389343968993794
"COc1ccc(NC(C)=O)cc1NC(=O)[C@H]1CSc2nccc(=O)n2C1
",1.5709,0.795002851646,3.0406113801933468
"Cc1cc(C[NH+](C)CC2=CCCOC2)no1
",0.34442,0.7653397999250001,4.619684991083745
"CCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(C)c2[O-])c1
",1.2687,0.801533772853,2.7299276141649003
"Cc1nonc1C[NH2+]C1CCN(c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)CC1
",2.60142,0.611783383071,3.4337067745217578
"C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nn1
",2.2745,0.508762858003,2.8359686626336438
"COc1ccc2cc([C@H](C)Nc3ccc(NC(C)=O)c(OC)c3)ccc2c1
",4.9885,0.619831205659,2.4238768060367306
"CCOc1ccc(NC(=O)c2cc(Cl)nc([O-])n2)cc1
",1.8546,0.874759887675,2.4719800811057238
"CCC(=O)Nc1cc(F)c(F)cc1Cl
",2.9667,0.7543015704530001,1.8294061574177116
"CCCNC(=O)N1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-]
",0.8791,0.837363713026,3.6843270737522036
"CCOc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1OC)[C@H]2[NH3+]
",3.3317,0.919410306622,3.453558215232169
"Cc1ncc(CN(C)C(=O)c2ccc(-c3ccco3)[nH]c2=O)s1
",2.6720200000000003,0.794761721263,2.6233433232696903
"C[C@@H]1CN2CCC[C@H]2C[NH+]1Cc1ccc(Sc2ncccn2)o1
",1.4722,0.868475529098,4.683729851464135
"COc1ccc2c(c1)C=C(C(=O)Nc1cccc(NC(=O)C(C)C)c1)CO2
",3.7042,0.82224547907,2.22994721689875
"C=Cc1ccc(OC)c(OCc2ccccc2)c1
",3.9172,0.7620414663130001,1.6459766685954644
"O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)nc1
",3.2145,0.5139383106490001,1.9590858629354284
"C[NH2+]C[C@@H](C)C(=O)N(C)c1cccc(C#N)c1
",0.35038,0.8322621129369999,3.728140890218109
"CC[NH2+]C[C@H](Cc1nc(C)cs1)c1ccc(Cl)cc1
",3.01452,0.8627533476549999,3.681623809315672
"CC(C)[NH+]1C[C@H](C)[C@@H](N[C@@H](C)CO)C1
",-0.7316,0.585814182573,5.382908907704172
"O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1
",3.028,0.621171190226,1.952636651148712
"CCCCc1ccc(N2CC[C@@H]([NH2+]C)C2)cc1
",1.8011,0.8276737017300001,3.3190886480503385
"CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1=O
",0.31348000000000004,0.614139437599,2.6422554244068213
"Cc1cc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)on1
",4.54012,0.592524201176,3.1941319699265116
"COc1ccc(CN2CCN(C(=O)c3cccnc3SC)CC2=O)cc1
",2.2967,0.756216243607,2.1834143127484817
"Cc1cc(NC(=O)c2ccccc2S(C)(=O)=O)n(-c2nc3ccccc3s2)n1
",3.44622,0.542375919589,2.2808351980219608
"CC(=O)[C@@H](C)S[C@@H](C(=O)NC1CCCCCCC1)C(C)C
",3.9508,0.7797888985439999,3.2545046289913793
"CCC[NH2+][C@H](c1ccc(OCC)cc1Br)[C@@H]1COCCO1
",2.2777,0.814087231728,4.158421511582471
"CC[C@@H]([NH2+]C)[C@@H]1CCO[C@H](C)C1
",0.7733,0.679518799535,4.952330920029771
"COc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1OC
",3.9389,0.645591003886,2.008292795004854
"O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)CCCn2ccnn2)C1
",2.3189,0.755439401039,2.7628908455575387
"CC(C)CNC(=O)[C@@H]1CCC[NH+](Cn2c(=O)oc3cc(Br)ccc32)C1
",1.3816,0.789862229862,4.208721105348923
"O=c1[nH]cnn1-c1ccc(Cl)cc1Cl
",1.8674,0.817535406783,2.715692420011665
"Cc1cc(C(=O)NCc2ncn(C)n2)nn1-c1ccc(Br)cc1
",2.00172,0.760741356674,2.5568221398377404
"O=C(CCC(=O)c1ccc(Cl)cc1)NCc1cccs1
",3.6808,0.8049296467470001,1.8223805727193727
"C[NH2+][C@@H](C)c1ccn(CCS(C)(=O)=O)c1
",-0.2131,0.7872026914200001,4.275729651261736
"COc1ccc([C@@H]2CCCN2C(=O)Nc2c(F)cccc2F)cc1OC
",4.351,0.842741485709,2.497606954482072
"CC(=O)/N=C1\NC(=O)/C(=C\c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)S1
",4.1603,0.38902929785,2.8643587213391988
"COc1cc(C(=O)N2CCc3nc(NC(=O)c4cccs4)sc3C2)cc(OC)c1OC
",3.6812,0.588367849006,2.428950906399601
"C[C@H](c1ccc(Cl)cc1)N(C(=O)CN1C(=O)CSc2ccccc21)C1CC1
",4.5309,0.7073714298839999,2.8267342959152746
"Nc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)s1
",2.3571,0.912589580995,2.136196656761145
"COC(=O)c1cccc(N[C@@H](C)c2cnn(C)c2)n1
",1.7748,0.854626076586,2.798147370031684
"Cc1cccc(CN(C(=O)Cc2ccc(C)c(O)c2)C2CC2)c1
",3.74274,0.88731286207,2.05004049412768
"CO[C@H]1CCC[C@@H](OC(=O)[C@](C)(N)C(F)(F)F)C1
",1.7669,0.798916350706,3.7693135481906967
"CC[C@@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccc(Br)cc1
",3.9792,0.6823559583059999,2.494058587413249
"Cc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
",4.88814,0.430657901509,2.467176032632336
"Cc1cnn(C[C@@H]2CCCCN2C(=O)[C@H](C)S(C)(=O)=O)c1
",1.0057200000000002,0.843011479701,3.3376398516634436
"CCS[C@H]1CC[C@@H](NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)C1
",2.9506,0.838840772861,3.319188807028432
"O=C(NC[C@@H](O)c1cccc(F)c1)c1cccc(Cl)c1
",2.9425,0.902089707197,2.1937361740031047
"Cc1noc(C)c1[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1Oc1ccccc1
",3.90134,0.865377917774,3.3153906391204533
"C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2cccc(F)c2F)C1=O
",4.2388,0.7717611933220001,2.6965785152407986
"Cc1cc(CNC(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)n[nH]1
",2.19922,0.7727447309569999,4.058096855415704
"COC(=O)[C@](C)(Br)CBr
",1.7079,0.562022310743,3.66269681241065
"Cc1ccccc1NC(=O)N1CCN(CCn2cc[nH+]c2-c2ccccc2)CC1
",3.12732,0.718118569399,2.8371590391682844
"CCOc1ccc([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCC)=NC(=O)[C@@H]32)cc1
",3.7219,0.7161488526530001,4.385599066745637
"CC(C)[C@H](C)[NH+](C)Cc1cccc(Cl)n1
",1.7942,0.782416664651,4.413701394569604
"CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Br)cc1
",4.4379,0.682922196091,2.8269427480065605
"CC[C@@H](N[C@@H](C)c1cccc(-n2cccn2)c1)C(=O)Nc1cc(C)on1
",3.2366200000000003,0.670273393519,3.2109649481815303
"C[C@@H](CNC(=O)Nc1nc2ccccc2s1)[NH+](C)C1CC1
",1.4834,0.791267859065,3.8602626197962913
"ClC[C@H](Cl)C[n+]1ccccc1
",1.8203,0.509883971598,3.6629073774399132
"CCOC(=O)[C@H](C)NC(=O)N1CCC[C@@H]1c1cc(C(C)C)no1
",2.5961,0.839696111305,3.2697823893988613
"C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1
",1.7126,0.606612558718,3.327436483573319
"C=C(C)COc1ccccc1NCC(=O)NC1CCCCC1
",3.5023,0.740836004896,2.0734002802636797
"Cc1cc(NC(=O)c2csc(-c3cnccn3)n2)ccc1N(C)C
",3.22682,0.7777476328749999,2.359722170505856
"C[C@H](NC(=O)N1CCN(C(=O)[C@H]2C[C@@H]2C)CC1)c1ccc(Cl)s1
",2.9723,0.896946832076,3.2494096510762884
"Cc1cccc(COc2cccc(N)c2C)n1
",2.85964,0.815511016725,1.9958944664559404
"CCCCc1nnc(NC(=O)c2cccnc2Sc2ccccc2)s1
",4.6792,0.624943784037,2.224595598663472
"CC(N[C@H](C)c1ccccc1C)=C1C(=O)N(C)C(=O)N(C)C1=O
",1.97002,0.687452511166,2.9180804227078223
"O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(F)cc1
",3.7578,0.416321196365,2.1250134811476524
"COc1ccc([C@H](CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)N2CCOCC2)cc1
",0.4333,0.644196961566,3.921166378809073
"CCC[NH+]1C[C@@H](C)C[C@H](C)C1
",0.9572,0.615996201791,5.406037458216763
"Cc1cc(C)cc(CS(=O)(=O)C[C@H](C)CCl)c1
",3.09314,0.7638695851299999,2.9572250373753004
"CC1CCN(C(=O)c2ccccc2NC(=O)N2C[C@H](C)CC[C@H]2C)CC1
",4.211,0.8275876763850001,2.875625199370548
"Cc1cccc(-c2nnc(NC(=O)c3cc(C)n(C(C)C)n3)o2)c1
",3.38314,0.778957918057,2.3973152379739453
"CC(=O)Nc1c(N)cc2c3c(cccc13)C(=O)c1ccccc1-2
",3.5918,0.514577214217,2.268598471198686
"CCOc1ccc(NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1
",2.5222,0.8039364508079999,1.7421958349888698
"Cc1cc(C)c([C@H](C)[NH2+]C[C@@]2(O)CCOC2)c(C)c1
",1.38766,0.8721578035690001,4.217188136449968
"CCOC(=O)Nc1scc(-c2ccc(CC)cc2)c1C(=O)OC
",4.3325,0.792588819081,2.06970203258922
"CCCn1c(Sc2cncc(C(N)=O)n2)nc2cc(Cl)ccc21
",3.1398,0.755370274318,2.5809144475300467
"CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)NCc2ccco2)CC1
",2.9107,0.42000099016,3.5647371992442736
"Cn1cc(CNC(=O)[C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)cn1
",0.3209,0.8548061319779999,4.348135995585592
"OC[C@H](CCOc1cccc(Br)c1)c1cccc(F)c1
",4.1332,0.82464124014,2.5155289877682865
"CCCCc1ccc(NC(=O)[C@H](C)[NH+]2CCC(O)(C(F)(F)F)CC2)cc1
",2.3283,0.7178728496760001,3.8427249764176894
"COCCN1CCC[C@](O)(CN2CCN(c3nc(C)cc(C)n3)CC2)C1=O
",0.21534,0.777900113229,3.0608909760772183
"Cc1cccc(C)c1NCC(=O)Nc1ccc2c(c1)OCO2
",3.0827400000000003,0.899311273753,1.9481826978460963
"O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(F)c1
",3.5132,0.736525935127,1.9174091991947704
"Cn1cc(NC(=O)/C=C/c2ccc(F)cc2)c(-c2ccccc2)n1
",3.8781,0.7174078473919999,2.0846916668662723
"Cc1ccc[nH+]c1N1CCN(C(=O)CCn2nc(C)c(C)c2C)CC1
",1.6697799999999998,0.8562035293170001,3.238930796616203
"CC(=O)N(C)CC(=O)NC[C@H](c1ccc(Cl)cc1)n1cccn1
",1.7204,0.881119492632,2.8299579881239616
"C=CCn1c(SCC(=O)NC2CCCCCC2)nc2sccc2c1=O
",3.5751,0.35284634747,2.3969839284843357
"C[C@H]([NH2+][C@H](C)[C@@H](C)CO)c1ccccc1N(C)C
",1.3939,0.8104560610179999,4.195738875522939
"COCCN1C(=O)N[C@](C)(c2ccco2)C1=O
",0.693,0.797112735365,2.8613912566879023
"C[C@@H]1CCCC[C@H]1CNC(=O)C(=O)Nc1cccnc1Cl
",2.616,0.663774549963,2.9453017332252367
"C[C@@H](SCCOc1cccc(Cl)c1)C(N)=O
",2.3258,0.799112693758,2.5675221756383197
"C[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccn2)CC[NH2+]1
",-1.0905200000000002,0.775431961674,4.230294496911275
"C[C@H]1CCc2c(sc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2C(N)=O)C1
",4.1718,0.7824049319499999,2.7351356855640336
"Cc1noc(C)c1CC(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.51504,0.921908062846,3.3082733983898693
"CC1=CC(C)(C)N2C(=O)[C@@]3(Nc4ccccc4O3)c3cc(C)cc1c32
",4.19442,0.7552088244399999,4.0383167186747
"CCCC[C@@H]([NH2+]C(C)C)[C@@H]1CCO[C@]2(CCSC2)C1
",2.8193,0.8069046890100001,5.369004310128746
"C[C@@H]1Cc2ccccc2N(CCCCCCS)C1
",4.1754,0.5719380213499999,2.7620687927692633
"O=C(Cc1ccccc1)NCc1noc(-c2cccs2)n1
",2.657,0.7832591082879999,2.06299473705748
"N#Cc1cc(NCc2[nH]c(-c3ccccc3)c[nH+]2)nc2ccccc12
",3.5277800000000004,0.5880077005259999,3.1360562257816325
"O[C@H]1CSc2nc(-c3ccccc3)nn2C1
",1.4117,0.817259445614,3.222257110915808
"O=C([O-])[C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1
",-0.9791,0.596330000115,5.198227596629248
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc(N(C)C(C)C)c(F)c2)c1C1CC1
",4.9675,0.715106350761,3.1051613825993187
"C[C@H](O)c1cc[nH+]c(N2CCN(CC(C)(C)O)CC2)c1
",0.4469,0.8579892015009999,3.9765055795975095
"COc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cc1
",-0.0547,0.838569465474,3.8122380248054433
"Cc1ccc2nc(C)cc(C(=O)N(C)Cc3ccccc3)c2c1
",4.12384,0.7011632405830001,1.8568394179442471
"O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
",5.2115,0.281558575506,2.249956779616781
"CC(C)(C)OC(=O)N(CCNC(=O)N1CCC([NH+]2CCCC2)CC1)C1CC1
",1.2386,0.7619606024179999,3.689186884914944
"COc1cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc(Cl)c1OC
",4.51972,0.592927823402,2.1955098794961643
"CC[NH2+]CCC(C)(C)c1ccc2c(c1)OCCO2
",1.7088,0.8138027865549999,3.2794914440914624
"Cc1ccc(C[C@@H](O)c2ccc3c(c2)CCC3)nc1
",3.15482,0.8985374923649999,2.609352853604713
"Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)c3cc4ccccc4o3)CC2)c1
",3.01312,0.5640782071880001,2.2723674892549486
"Cc1cccc(S(=O)(=O)NCC[C@@H](O)c2ccoc2)c1
",1.99002,0.858317013127,2.7961081520250826
"CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N[C@@H](C)COC)c3N2)cc1
",3.8705,0.734350584651,3.8576987556676365
"C[C@H]1CN(C(=O)c2cccc3[nH]ccc23)C[C@H](c2ccc(F)cc2)O1
",3.9092,0.7444183693549999,2.966686435019252
"COC(=O)CCN(Cc1ccncc1)C(=O)c1cc2cc(C)c(C)cc2o1
",3.65014,0.6063122185809999,2.3791941804615018
"Cc1cccc(S(=O)(=O)c2cn(C)c3cc(N4C[C@H](C)C[C@@H](C)C4)c(F)cc3c2=O)c1
",4.30112,0.581813909505,3.3249079748431978
"Cc1cc2[nH]c3c4ccccc4[nH+]c(C)c3c2cc1C
",4.21366,0.47164917467,3.2476647832456886
"COc1cc(C#N)ccc1OCCOc1cccc(Cl)c1
",3.678080000000001,0.743149057188,1.8404536204321695
"O=C(Cc1ccc(Cl)cc1)Nc1ncccn1
",2.3112,0.906999448268,1.7709425630022508
"N[C@@H](C[NH3+])c1ccc(-c2cccnc2)cc1
",0.9903,0.8111615202979999,2.9782324827225395
"C=CCNC(=O)[C@H](C)[NH+]1CCC[C@H](C(=O)NCC2CC2)C1
",-0.5018,0.576265420281,4.544616605772214
"CCOC(=O)c1cc(-c2ccc(C)c([N+](=O)[O-])c2)nc2c1c(C)nn2CCC#N
",3.71372,0.345006202149,2.5539310753673785
"COc1cc2c(cc1OC)CN(Cc1ccccc1Cl)CC2
",3.9155,0.824575170953,1.875132148395549
"O=C(Cn1nc2c(cc1=O)CCCC2)N1CC[C@]2(O)CCCC[C@@H]2C1
",1.2757,0.8860859430760001,3.4569268196346368
"O=C(NN1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12
",2.2738,0.797377181407,2.2337341883595947
"C=CCN1C(=O)[C@@H](CC(=O)c2ccc(OC)cc2)S/C1=N\c1ccc(F)cc1
",4.2248,0.496783152816,2.8732870518040285
"CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C(C)C)O2
",3.6319,0.825750000888,2.6298088125905075
"C[C@@H]([C@H](O)c1ccccc1)N(C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",3.1885,0.489870174249,2.9481261507383163
"CC(C)(CO)NC(=O)c1cccc(C(F)(F)F)c1F
",2.3452,0.835241797687,2.360442350117925
"Cc1nn(C)c(C[C@@H](O)c2ncc[nH]2)c1Br
",1.49022,0.906261951709,3.4042672805334244
"Cc1ncccc1N[C@H]1CC[NH+](C2CC2)C1
",0.62152,0.7931065114820001,4.643831416665859
"CCOC(=O)C[NH2+]C[C@@H]1CSc2ccccc21
",1.0024,0.806372637823,3.919228993419256
"CCCCCNC(=O)NNC(=O)c1cccc(-n2cccn2)n1
",1.4015,0.559481023987,2.3528656470997067
"Cc1cc(C)cc(C2=CCN(C(=O)c3ncoc3[C@H]3CCCO3)CC2)c1
",4.07244,0.8045288525100001,3.33622856038302
"NC(=S)c1c(F)cccc1N[C@@H]1CCCc2ccccc21
",3.9494,0.814236604277,2.6501213067361444
"CC[C@@H](C(C)=O)[C@@H]1CCO[C@]2(CCSC2)C1
",2.9039,0.7546084497579999,4.819639226567946
"CCc1cnc(NC(=O)N[C@H](CO)c2ccc(Cl)cc2)s1
",3.214,0.777811414462,2.6979112285092857
"Cc1ccc(C)c(C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c1
",4.50694,0.473401602023,2.3739283594404177
"COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2
",1.47666,0.400554587774,3.5842133634886286
"O=C(N[C@H](c1cccs1)C1CCCC1)[C@@H]1CCCN(c2cnccn2)C1
",3.8022,0.843147614458,3.196643534460116
"Brc1ccccc1CSc1nnnn1C1CC1
",3.0628,0.8045251620810001,2.2338420920446382
"CCc1n[nH]c([C@@H]2CN(C(=O)c3ccc4c(c3)nnn4C)CCO2)n1
",0.8625,0.76987033597,3.3398235378652315
"Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3F)CC2)cc1
",0.19482,0.579603600712,3.6547604520021686
"C[NH+](CC(=O)Nc1ccc(F)cc1)Cc1ccc(C(=O)Nc2ccccc2)cc1
",2.7314,0.576134433457,2.9626842111616214
"CCC(=O)Nc1cccc(C(=O)[C@H](C#N)c2ccc(F)cn2)c1
",3.05928,0.8501956983329999,2.783032507354731
"C[C@H]1CCC[C@H](SCc2ccc(N)c(F)c2)C1
",4.2198,0.7836210025370001,3.1069565883754735
"Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)on1
",2.05652,0.780599692549,2.4633750017922167
"Cc1cccc([C@@H](NC(=O)Cc2cccc(OCC#N)c2)C(C)(C)C)c1
",4.3435,0.80732220542,2.7191498680753265
"O=C(c1csc(-c2cccs2)n1)N1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1
",0.4866,0.7224178216730001,4.387209688306271
"CC(C)(C)[C@H]1C=CCN1C(=O)[O-]
",0.6162,0.5066704994569999,4.2701433916324065
"Clc1ccc(C2=CN3CCN=C3S2)c(Cl)c1
",3.7102,0.751687004356,3.078587605783115
"CCCCNC(=O)CN1C(=O)C[C@H](C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21
",2.9948,0.635004060003,2.914694686075132
"Cc1nc([C@@H]2CCCN(C(=O)Cn3c(C)cc4ccccc43)C2)no1
",3.04734,0.727780053673,2.8744946917113854
"O=C(NCCc1cccc2cccnc12)NC[C@@H]1CCCN(c2ncccn2)C1
",2.7831,0.6722193036220001,2.8067595845693862
"CC[NH+]1CC[C@H](N(C)CC(=O)Nc2c(C)nn(C)c2C)[C@H](C)C1
",0.22044,0.835500496886,4.550851373869621
"Cc1cccc(O[C@H](C)C(=O)Nc2cccc(C(N)=O)c2)c1
",2.49992,0.8884638410060001,2.1656461002372627
"Cc1ccc(C(=O)NCc2cc(-c3cccs3)on2)cc1
",3.64152,0.778756867875,2.014814112235447
"CC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
",4.4075,0.393558942605,1.9409374591925757
"CCn1c(S[C@@H](C)C(=O)NC(C)C)nnc1-c1ccc(Cl)cc1
",3.6236,0.7856550145899999,2.5133483383986874
"CCN(C[C@H]1CCOC1)C(=O)c1cc(C)n(-c2ccc(OC)cc2)n1
",2.68792,0.805694931924,2.776070666792643
"CSCC[C@@H]([NH3+])c1nc(-c2cccc(C(F)(F)F)c2)no1
",2.7915,0.914722573692,3.4024488133674438
"C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)[C@@H]1CCC(=O)O1
",2.9960000000000004,0.795034204199,3.52905704972028
"CC(C)c1ccc([C@@H]2[C@@H](C(N)=O)[C@@H](C)Nc3ncnn32)cc1
",1.9064,0.911638398841,3.905066447323078
"CN(CCc1cn[nH]c1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCCC4)C(=O)[C@@H]13)O2
",1.9154,0.610753355042,5.200748746737462
"COCCN(C)C(=O)c1cc(-c2ccc(C)cc2)no1
",2.36842,0.840221875255,2.1244045316551734
"Cc1ccoc1C(=O)N[C@@H]1CCS(=O)(=O)C1
",0.50492,0.8369716353219999,2.9195574903236348
"CC[C@@](C)([NH3+])C(=O)N[C@H](C)c1cccnc1
",0.6694,0.799806691209,3.645626205496845
"COC[C@H](NC(=O)N[C@@H]1CCC[C@H]1C)c1ccc(F)c(F)c1
",3.1401,0.86551046606,3.1783499277770506
"O=C(NC1CC1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(N2CCCOC2=O)cc1
",2.879,0.8201691709379999,2.833772548074048
"O=C1CS[C@@H](c2ccc(Br)cc2)N1c1ccccn1
",3.6227,0.818772324781,2.6653567696886302
"Cc1ccc2c(CN(C)[C@H]3CCCC[C@@H]3S(C)(=O)=O)cc(=O)oc2c1
",2.88902,0.775261826117,3.324069294551025
"CC(C)CN1CCO[C@@H](CNC(=O)c2ccc[nH]c2=O)C1
",0.4615,0.844156263129,2.8220619455888176
"CC(C)[C@H](C)[NH2+][C@H](C)C(=O)N1CCN(c2ccccc2)CC1
",1.3316,0.901296095019,3.455721008740589
"NC(=O)CONC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
",-0.28800000000000003,0.540474037742,2.579872303613396
"Cc1ccc(O)c(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1
",2.65432,0.5591863119899999,2.4597246427700483
"Cc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CC[NH+](C)C1CCN(C)CC1
",0.97582,0.590514807933,3.7629672299388153
"COc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1
",3.16028,0.7935551639139999,1.9645376750717356
"Cc1ccc(F)cc1/C([O-])=N/S(=O)(=O)c1ccc2c(c1)OCCO2
",1.40112,0.6231804323910001,2.7304206340703856
"COC(=O)c1cccc(NCc2ccc(N3CCC(CO)CC3)cc2)n1
",2.689,0.7729844992489999,2.1889851817713524
"COCCCN(C(=O)Cc1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1
",2.0438,0.656014613258,2.743798132354732
"CCn1c2cc(C)oc2c2cnn(Cc3ccccc3C(F)(F)F)c(=O)c21
",4.33962,0.5129014970319999,2.728897038761099
"CCc1nn(C)cc1C(=O)OCC(=O)N(C)[C@H]1CCCc2ccccc21
",2.6753,0.770621667317,2.9700510008466647
"Cc1ccc2c(C)c(C(=O)N3C[C@H]4C(=O)N(C)C(=O)[C@H]4C3)oc2c1
",1.7364400000000002,0.754207055916,3.2380860098256345
"[NH3+]Cc1ccc(OCCCn2cccnc2=O)cc1
",0.4543,0.7826533565870001,2.665413419048992
"Cc1cccc(Nc2nc(C(=O)NCc3ccncc3)cs2)n1
",2.91512,0.747323364577,2.2243356397935816
"CNC(=O)c1cn[nH]c1[C@@H]1CCCN1c1nc(C)cc(C)n1
",1.51764,0.905661291797,3.1906400757487967
"CO[C@@]1(C)C[C@@H](N(C)C(=O)NCCC(F)(F)F)C1(C)C
",2.7838,0.861290064024,3.929730745365268
"CC[C@@H](CO)N1CC[NH+]([C@H](C)c2ccc(C#N)cc2)CC1
",0.59068,0.8494530278039999,4.387716596328234
"CCC[NH2+]Cc1cnn([C@H]2CCOC3(CCOCC3)C2)c1
",1.2572,0.8416063251070001,4.836308323064932
"CC[C@H](Nc1cccc(OC)c1)C(=O)NCc1cnc(C)cn1
",2.30052,0.8212568418739999,2.6590248557275107
"CN(C)C(=O)c1cc(NC(=O)NC[C@@H]2CCC[C@@H](O)C2)ccc1F
",2.2001,0.789970946471,2.935228667168293
"C[C@H]1CC(C(=O)N2CCCSc3ccc(Cl)cc32)C[C@@H](C)O1
",4.3724,0.72825540484,3.5795396727227446
"NC(=O)Cc1ccccc1NC(=O)CCOc1ccc(Cl)cc1Cl
",3.4288,0.770549973784,1.9358311966421429
"Cc1cc(C)c2c(c1)OCC[C@H]2[NH2+][C@H]1CC(=O)N(C(C)(C)C)C1
",2.08984,0.911499150175,4.364857114673585
"Cn1nc(-c2ccccc2)c(CN2CCN3C(=O)NC[C@H]3C2)c1Cl
",1.9499,0.92994214742,3.0586997545080385
"CC[C@H]1CCCN(C(=O)Nc2cccc(OCC(=O)N(CC)CC)c2)C1
",3.5877,0.7872053655500001,2.57953825058323
"COC(=O)CCCNC(=O)c1cc(Cl)c(Cl)n1C
",2.0149,0.6704064311169999,2.2567442721457613
"Cc1cc(C(=O)N2CC[NH+](C3CCC(C(C)(C)C)CC3)CC2)on1
",1.92862,0.904266839957,3.7950948016938066
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCn1cnc2ccccc2c1=O
",2.95462,0.61140063905,2.1857811608374664
"COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC[C@@H]3CCCO3)=C2)cc1OC
",0.8622,0.758646711049,3.1865218581855714
"Cn1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Cl)cc3s2)n1
",1.4745,0.753008551073,3.2973917018086176
"Cc1ccc(NC(=O)N2CC[C@H](C)[C@@H](O)C2)cc1OCC(F)F
",2.87352,0.8863824073569999,3.1277801915966625
"Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)N2CCO[C@H](C)C2)c1
",-0.04828,0.85296689529,4.468302812668764
"O=C1Nc2ccccc2O[C@@H]1CC(=O)N(Cc1ccccc1)Cc1ccccc1
",4.0052,0.671838748198,2.5763390331645653
"Cc1cccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(C(F)(F)F)cc3)C2=O)c1
",3.22072,0.6902846708529999,3.0426798225751712
"O=C(Nc1ccn(-c2ncccc2Cl)n1)C1=CCCC1
",2.9695,0.935221315217,2.6298455036142485
"O=C(c1cccc2c1NCCC2)N1C[C@@H](C[NH+]2CCCC2)C[C@@H](CO)C1
",0.794,0.7582748207629999,4.4203447490350145
"C[C@H]([NH2+]CC[C@@H]1CCOC1)[C@@H]1CCCO1
",0.5439,0.7390804626809999,4.653942057845431
"CC[C@](C)(NC(=O)c1cccc2ncccc12)C(=O)[O-]
",0.8832,0.908376996153,2.939718167010096
"COc1ccccc1[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)C(C)(C)C
",2.1726,0.84585756866,3.5294673943957413
"CC[C@@H]1C(=O)NCCN1Cc1cc(=O)oc2c(C)c(O)ccc12
",1.51742,0.846957856876,3.0275101515855
"C/C=C(\C)C(=O)N1CCN(Cc2cc(OC)cc(OC)c2)CC1
",2.3142,0.782636389526,2.2425453018199875
"CCOC(=O)c1ccn(-c2cccc(NC(=O)CC3(O)CCCC3)c2)n1
",2.6827,0.772243849017,2.452838013372185
"C[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc3c(c2)OC(C)(C)O3)[C@H](C)C1
",3.0733,0.7973694345450001,3.4121503546039893
"[NH3+]CC[NH+]1CCC2(CCC(CS)CC2)C1
",-0.3767,0.5729718962470001,6.149049457422597
"COC(=O)CN1CCN(S(=O)(=O)C[C@H](C)CCl)CC1
",-0.0183,0.524145430748,2.9162235076565466
"CCOc1cc(C)ccc1CNC(=O)Nc1cn(C)nc1CC
",3.01132,0.8514347925210001,2.3751784748969094
"Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2
",5.027819999999998,0.35052194564499994,3.3702986340202123
"CCc1ccc(O)c(NS(=O)(=O)c2ccccc2Cl)c1
",3.4088,0.833231616365,1.915861809377452
"O=C1c2ccccc2C(=O)N1CCSCCc1ccncc1
",2.6535,0.605447764743,2.166112059109833
"COc1cn(CC(=O)Nc2ccc(C)cc2)c(CSc2ncccn2)cc1=O
",2.88632,0.484285519435,2.4280023523549707
"Cn1c(=O)oc2cc(S(=O)(=O)N3CC(c4ccccn4)C3)ccc21
",1.3146,0.7224966607809999,2.4762837798798003
"CC/[NH+]=C(/NC[C@@H]1CCC[C@@H]1O)N1CCC2(CCCCC2)C1
",0.8497,0.543490141874,4.612047684641032
"COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)N2CCOCC2)cc1Cl
",3.225,0.615492569423,3.3754254151839564
"COCC[NH+]1CCc2nc(SCc3ccc(F)cc3Cl)nc([O-])c2C1
",1.2224,0.60728090792,4.377000027572708
"CN(C)c1cc(CNC(=O)NCc2ccco2)c2ccccc2[nH+]1
",2.3123,0.7571523675990001,3.1977619009799847
"Cc1nn(CCO)c(C)c1C[NH+]1CC[C@@H](C)C[C@@H]1C
",0.6955399999999999,0.8568800838320001,4.742040292463825
"C[C@@H](NC(=O)CC[NH+]1CCNC(=O)C1)c1ccccc1
",-0.7314,0.693444121286,4.046624577229999
"CCOc1ccc(N(CCC#N)C(=O)c2ccoc2C)cc1
",3.5472,0.798243265774,2.2769801810080974
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](N(C)C2CC[NH+](C)CC2)C1
",-2.7802,0.615842705147,5.86241263759069
"OCCSc1nc(-c2ccccc2)cs1
",2.8945,0.8232541219589999,2.023114936985735
"C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1
",1.9397,0.90981681559,3.228523108724662
"COc1ccsc1C(=O)N1CCC[C@@H]1[C@@H]1CCCCC1=O
",3.1206,0.8504569433779999,3.1963422808132407
"C/C(=C/C(=O)N(C)C[C@H]1CC[NH+](C)C1)c1ccc(F)cc1F
",1.3611,0.8438581025130001,4.3410112483370575
"COc1ccc(OC)c(NC(=O)COc2cc(-c3ccccc3)nc3ccccc23)c1
",4.9365,0.4442519501430001,1.9330883189870107
"CC[C@@H]1c2ccsc2CCN1C(=O)Cn1c(=O)sc2ccccc21
",3.6605,0.697808056522,2.951799420059878
"COC(=O)CS[C@@H](Cl)C(F)(F)F
",2.0198,0.542570997526,3.49095078617335
"N#Cc1c(NCc2ccccc2)nc(N2CCOCC2)c2c1CCN(Cc1ccccc1)C2
",3.960280000000001,0.605740565811,2.442636649793723
"C=CCN(CCc1ccccc1)c1c(C#N)c(=O)n(C)c(=O)n1C
",1.19078,0.7577045386750001,2.658156580213795
"Cc1csc([C@@H](NC(=O)N[C@H]2CCCc3ccc(F)cc32)C2CC2)n1
",4.41852,0.812652098463,3.300020427435287
"C[C@@H]1CN(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)O)C[C@@H](C)O1
",-2.5707,0.606874377898,4.101455762715049
"COc1ncccc1C(=O)N1CCN(C[C@H](O)c2cccs2)CC1
",1.6431,0.898258819877,2.706917145812387
"O=C(c1csnn1)N1CCCCC[C@@H]1c1ccco1
",2.8886,0.8397390279639999,2.954844871586733
"CC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",2.3156,0.6668875346149999,1.9733160428096816
"CC[C@]([NH3+])(c1sccc1C)C(C)C
",2.55972,0.77127375066,4.089688522285652
"C[C@H](C[C@H]1CCCO1)[NH2+][C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
",2.1054,0.894786117174,4.198192068658703
"O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1
",2.4836,0.692820407041,2.023628890816509
"Nc1cc(F)c(O[C@H]2CCO[C@@]3(CCOC3)C2)cc1F
",2.2639,0.848688567719,4.112821575274864
"CC(C)[C@H]1C[NH+](CCc2nc(-c3ccccc3)no2)CCS1
",1.9354,0.920088083085,4.316308556029367
"CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4cccc(N)c4)cc3C2=O)cc1
",4.0384,0.378650499097,2.104981544050407
"COCc1cc([N+](=O)[O-])ccc1NC[C@](C)(O)c1cc(C)oc1C
",3.27064,0.585629427959,3.2517917328975425
"COc1cccc(-c2cc(C(=O)N3CCN(C(=O)[C@@H]4C[C@@H]4c4ccccc4)CC3)[nH]n2)c1
",3.1734,0.664822315463,3.0003003531492163
"O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CC[NH+]2CCC[C@@H]2C1
",3.0714,0.488336954276,4.162925121720885
"O=C(Cc1ccc(Cl)cc1)NC[C@](O)(c1ccccc1)C(F)(F)F
",3.4488,0.8425632281190001,2.600470140643644
"C[C@H](CS(C)(=O)=O)NC(=O)C1(c2ccc(F)cc2F)CCOCC1
",1.5623,0.8718579364910001,3.087574218104644
"O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCc1ccc(F)cc1
",2.9997,0.672336312289,2.2037132900326206
"Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccccc2)cc1
",0.936,0.829120608732,1.950044186999829
"O=C1CC[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1
",4.2737,0.641787560796,2.654515378911226
"CCC[NH2+]Cc1sc(-c2ccccc2)nc1C
",2.59192,0.8064899152420001,3.167378041809158
"Cc1cccc(C(=O)NNC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
",1.60472,0.5213609729209999,3.5502398233823365
"C[C@H]1CCC[C@]1(C#N)c1ccc(F)cc1
",3.40708,0.6720164975849999,3.3421658451190543
"COc1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]12
",4.4299,0.493475222848,3.2993593471665275
"CC(C)c1c(C(=O)NCC2([NH+]3CCOCC3)CCCC2)cnn1-c1nccc(-c2cccs2)n1
",2.4719,0.5411431174100001,3.7905293441712686
"[NH3+][C@@H](CC[C@@H]1CCCO1)c1ccc(Cl)c2ccccc12
",3.7354,0.888707511516,3.443537002191606
"CCOC(=O)c1ccc(CN2C(=O)CCC2=O)o1
",1.1053,0.599070957107,2.196876041376532
"O=C(COc1ccccc1P(=O)([O-])[O-])N1CCCC1
",-0.7732,0.707086817766,2.7052869696493356
"CC[C@H](C)n1c([S-])nnc1-c1ccccc1F
",2.9610000000000003,0.7771433064800001,3.343705822972681
"CCOC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@@H](C)CC4
",3.42742,0.502640060841,3.0991462897612223
"O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccc([N+](=O)[O-])o1
",2.958,0.565152059512,2.3946885710507555
"O=C(NCc1nnc2n1CCCCC2)N[C@H](c1ccccc1)C1CCCC1
",3.7352,0.821349052983,2.818806917372765
"COCCn1ccc2ccc(NC(=O)c3cnn(-c4ccccc4)c3)cc21
",3.7257,0.553723020814,2.2089545889071545
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1[C@]1(C[NH3+])CCC[C@H](C2CC2)C1
",0.3187,0.789951334692,5.868326890194139
"C[C@H](NC(=O)Nc1ccc(-n2cncn2)nc1)[C@@H]1CCCO1
",1.3513,0.898544525195,3.21480374833706
"CC(C)c1ccc(N2Cc3ccc(NC(=O)NC[C@H](C)CO)cc3C2)cc1
",4.0801,0.694002371004,2.7043470489517123
"Cc1ccc([C@]2(Cc3cccc(F)c3)NC(N)=NC2=O)o1
",1.60962,0.906223983361,3.442085674402376
"C/C(=N\NC(=O)CCC(=O)Nc1cccc(Cl)c1C)C1CC1
",3.26922,0.612939891387,2.221477203340603
"CCS(=O)(=O)N1CCC(NC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1
",1.4880000000000002,0.8599325721240001,3.076739709875522
"CC[C@@H]1CCC[C@H](Nc2cccnc2C)C1
",3.77072,0.810267344534,2.912926734391609
"Cn1ccc(C(=O)N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)cc1=O
",2.68678,0.932411032835,2.8618410434907315
"CC(C)[NH+](C)Cc1ccccc1CNC(=O)N(C)Cc1ccc(F)cc1F
",2.7295,0.762260304861,3.4033005504288973
"CC(C)(C)OC(=O)NCC1CC[NH2+]CC1
",0.4845,0.7182642475640001,3.6119079780909713
"O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",1.9856,0.641850920808,2.7357720461230053
"Cc1ccc(CNC(=O)[C@H]2CCCN(c3nc4cc(Br)ccc4[nH]3)C2)cc1
",4.16662,0.631820626654,2.6686367250650718
"CCCCOC(=O)[C@@H](C)n1cnc2sc(-c3ccccc3)cc2c1=O
",4.0293,0.4763369464890001,2.7619709918197284
"CCN(CC1CC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
",3.0571,0.7899085458220001,2.3609526446273463
"CCc1cnc(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)s1
",3.14304,0.837238553373,2.394461434197352
"C[NH+](C)C1CCN(C[C@@H]2[C@H](O)C(C)(C)OC2(C)C)CC1
",0.1598,0.7955483677069999,4.855184412231145
"O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1
",2.4837,0.855723965619,2.9999870943812366
"COc1ccc(-n2c(SCC(N)=O)nc3ccccc3c2=O)cc1Cl
",2.6251,0.545071767564,2.0344835438689497
"CC[C@H](C)n1ncc(C(=O)N2CCO[C@@H](c3cccs3)C2)c1C1CC1
",4.0067,0.781639668038,3.59118749135728
"CC(C)CNC(=O)[C@@H](C)SCc1coc(-c2ccc(Cl)cc2)n1
",4.3889,0.768415808421,2.7598358727393464
"CC(C)C(=O)N1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)C(C)C
",3.9814,0.64632468135,3.762497184148224
"COc1ccc(C)cc1CN1CCN(S(=O)(=O)c2c(C)noc2C)CC1
",2.11496,0.7951136477590001,2.1812160279251973
"C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc(F)c(F)c1
",2.7639,0.445246332768,2.9066748285255155
"CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2C)c1
",3.3739,0.437210918018,2.0762718349359925
"CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
",3.925,0.60201763402,2.5835713541281984
"O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/n2cnnc2SCc2ccccc2)c1
",3.1974,0.244831565794,2.6045235082626657
"Cc1nn(C)c(C)c1CNC[C@H](c1cccs1)[NH+]1CCCC1
",1.60804,0.855598689937,4.209806647886336
"CC(C)NC(=O)CCS(=O)(=O)Cc1ccc(F)cc1
",1.6552,0.872328710195,1.991753015922708
"C[C@H](NC(=O)N(C)CC(=O)N1CCOCC1)c1nc2ccccc2[nH]1
",1.1241,0.8801046394259999,2.791330688461114
"Cc1ccc([C@@H](C(=O)N(CC(=O)[O-])C2CC[NH+](C)CC2)N(C)C)cc1
",-1.14668,0.7436428145020001,4.268159736960255
"COc1ccc(S(=O)(=O)/N=C(/N)NCCc2ccccc2)cc1
",1.5309,0.623314868855,2.0337336191276805
"COc1ccccc1Cn1ccnc1SCC(=O)Nc1cc(C)cc(C)c1
",4.2876400000000015,0.595078079512,2.1260732145852743
"C[NH+](CCCNC(=O)[C@@H](O)c1ccccc1)C1CCCCC1
",1.0737,0.669101110595,3.877447292293104
"CSCC(=O)NNC(=O)NCCC1Cc2ccccc2C1
",1.4849,0.728880803378,2.4050005435090918
"CC(=O)N1CCN(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)CC1
",1.0078,0.8573139290009999,2.1484999902394812
"COc1ccc2o/c(=[NH+]\c3ccccc3)c(C(=O)NC(C)=O)cc2c1
",1.0307,0.758162349481,3.0965578450607154
"CCn1cc(CN2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1C#N
",1.80958,0.906714257355,4.104498537865232
"CNC(=O)Cn1cnc(NC(=O)[C@H](c2c(F)cccc2F)N(C)C)n1
",0.5437,0.807353189442,3.1250681080009777
"COCC(=O)NCCS(=O)(=O)N1CCc2cc(OC)ccc2C1
",0.1457,0.781970714076,2.257207080666141
"COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c1
",3.3402,0.908010443418,2.280551485769106
"CNS(=O)(=O)c1cc(C(=O)N2CCC[C@@H](C)[C@H]2C)ccc1F
",1.9944,0.927437197907,2.961684468676042
"Cc1cc(=O)[nH]c(SCC(=O)N2CCCC[C@@H]2C)n1
",1.57142,0.6805487959569999,2.9372306791753715
"Cc1cccc(NC(=O)N[C@@H](C)c2ccccn2)c1C
",3.58114,0.872398314666,2.3292207893877195
"COc1ccc(C[NH+]2CCCN(C(=O)c3ccsc3)CC2)c2ccccc12
",2.8409,0.748746092475,3.6493641836824056
"Cc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1C
",2.60954,0.527977772219,2.264347781349052
"COc1ccc2[nH]/c(=N/C(=O)CCn3sc4ccccc4c3=O)sc2c1
",3.132,0.578504120589,3.0019297971559684
"C[C@@H](O)CCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br
",1.7182,0.69306958432,2.9287144404793786
"CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCN(CCO)CC3)c([O-])n2n1
",-0.3828,0.39927323212,4.41421782763945
"C[C@H](CN1CCOCC1)[NH2+][C@H]1CCO[C@]2(CCOC2)C1
",-0.3914,0.792388432142,5.083335829531522
"C[NH+](C)[C@H](CNc1cc(-n2cccn2)nc(N)n1)C1CCCCC1
",0.7498,0.739861452072,3.9043385504946606
"C[C@H]1C[C@@H](C)CN(C(=O)CCNC(=O)c2cccs2)C1
",2.3725,0.927228788395,2.8400773678604203
"C[C@](O)(CNC(=O)CSCc1ccncc1)c1ccc(F)cc1
",2.4778,0.815845143239,2.718750772887276
"Cc1cccc(C[NH+](C)Cc2ccc(C(=O)NN)cn2)n1
",-0.39658,0.4114060980430001,3.7792747226422714
"O=C(NCCc1cc(F)cc2c1OCOC2)[C@H]1C[C@H]1c1ccccc1Cl
",3.808,0.8376719923579999,3.219565380613963
"CCCc1nn(C)c2c1nc(N)n2CC1C(C)(C)C1(C)C
",2.9867,0.93140258297,3.364511312739862
"CSCCC(=O)N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1
",1.8117,0.925201579007,3.628590149435961
"Cc1cc(C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccco3)cc2)c(C)c1
",4.22486,0.6380362917719999,2.165205346453405
"COc1cccc(CNC(=O)c2nnn(-c3nccs3)c2C)c1
",1.97082,0.777932972401,2.290922989757052
"Cc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)no1
",3.47162,0.921966348428,1.9914662143296145
"C[C@@H](Sc1ccccn1)C(=O)NCCCn1ccc2ccccc21
",3.7234,0.5120440092790001,2.622953896887399
"CCc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccco3)c3nc4ccccc4n32)cc1
",4.3084,0.488780634661,2.8237836975986785
"CC(=O)Nc1cc(NC(=O)N[C@H](C)c2ccncc2)ccc1F
",3.0618,0.8008879211069999,2.4287051035085767
"NC(=O)[C@H](c1ccc(F)cc1)N1CCC[C@H]1Cn1cccn1
",1.7132,0.921456451933,3.1926428966887075
"COC(=O)[C@H](C)[C@H](C)Sc1nc2ccccc2o1
",3.1175,0.619542552258,3.246651624834524
"O=C1CCCCN1CN(Cc1ccccc1O)C[C@H]1CCCO1
",2.3432,0.875547826636,2.9097762537669016
"CCCC[C@H]([NH2+]CCC)c1cc(F)c(C)cc1F
",3.47792,0.752081178384,3.900358057350834
"C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
",3.6585,0.847831874213,3.1746664005331477
"O=C(COc1ccccc1)NCc1cc(-c2ccc3c(c2)OCCO3)on1
",2.8080000000000003,0.717671909216,2.1639080772226365
"CN(C)C(=O)[C@H](NC[C@@H]1CCCO1)c1ccccc1
",1.5845,0.883637536971,2.8609399115978964
"CC(C)N1CCO[C@H](C(=O)CC2CCOCC2)C1
",1.4814,0.7700387879880001,3.1383076371827663
"C[C@H]1CCCC[C@@H]1OCC(=O)Nc1cccn(Cc2ccccc2)c1=O
",3.4304,0.846585698185,2.866844765229347
"O=c1[nH]cnc2[nH]c(N/N=C/c3c(O)ccc4ccccc34)nc12
",1.951,0.341574949304,2.8155697270669418
"COc1ccc(C(=O)NN2Cc3ccccc3C2)c(OC)c1
",2.3644,0.941994941558,2.1294464341098323
"CCn1ccnc(NC[C@@H](CC(C)C)[NH+]2CCCC2)c1=O
",0.7685,0.793575599087,4.350897929943445
"Cc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3ccccc3C(F)(F)F)N2)cc1
",3.30892,0.7378698463169999,2.993881029783205
"CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)N[C@H]1O
",-0.1348,0.5192068998899999,4.478062130157395
"C[C@@H]1CC[C@H](C(=O)N2CCc3cc(F)ccc3C2)O1
",2.2779,0.779162800436,3.222734783392766
"CC(C)(C)c1noc(-c2cnc(Oc3ccccc3)cn2)n1
",3.6164,0.7158380205,2.388738741802141
"O=C(Nc1cccc(OC2CCCC2)c1)c1cccnc1-n1cncn1
",3.236,0.752499026126,2.274080838115008
"CCOc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C([O-])C(=O)N1C[C@H]1CCCO1
",2.71824,0.610842458257,3.6244514356015065
"CC[C@H](O)[C@H](C)Cc1cccnc1OC
",2.0397,0.8103610545890001,3.0897989461643496
"C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1-c1ncc[nH]1
",3.3543800000000004,0.735315719249,2.646394691711386
"C[C@H](CNC[C@@H]1CCCO1)[NH+](C)C1CCC(C)(C)CC1
",1.6269999999999998,0.781279937666,4.58813622294444
"COCC[C@H](C)C(=O)Nc1c(F)cc(F)cc1-c1ccccc1
",4.2429,0.829677054003,2.569903420816269
"COc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21
",2.3427,0.7823046406290001,3.4488910730283036
"C[C@@H]1CN(C(=O)c2cc(F)c(Cl)cc2Cl)C[C@@H](C)O1
",3.3819,0.7299878747159999,2.8833145722313813
"Cc1cc(NC(=O)[C@@H](OC2CCCC2)c2ccccc2)no1
",3.62202,0.892058432933,2.669617053106116
"CCC[C@@H](Cl)[C@@H](C)c1ccncc1
",3.5926,0.655927997053,3.1934384103898967
"COC(=O)C[C@H](NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)C1CC1
",2.4085,0.794563785758,3.3932666113831926
"COC(=O)c1cncc(C(=O)Nc2cc(C#N)ccc2C)c1
",2.3006,0.878486689105,2.041316043189278
"COc1cccc(N2C(=O)S/C(=C3\C(=O)Nc4ccc(F)cc43)C2=O)c1
",3.3975,0.804066554093,2.450291238673355
"CCc1ccc(C(C)(C)NC(=O)CC/N=C(\O)c2ncccc2O)cc1
",3.0958,0.518723124229,2.7003294894636607
"C/C(C#N)=C1\Nc2ccccc2N1C
",2.30338,0.631226147643,2.767448633029417
"Cc1c([N-]S(=O)(=O)c2cccc(Cl)c2F)cccc1C(N)=O
",3.28052,0.908894481139,3.1547830703549438
"Cc1nc(S(=O)(=O)CC(=O)Nc2cccc(F)c2)n(CC(C)C)c1C
",2.70744,0.847217744517,2.491755254546332
"COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1Cl
",2.6159,0.679696259381,2.6109305878204445
"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1
",4.2957,0.584494148366,3.1174152803511976
"COc1ccc(C[NH+]2CCN(CCO)CC2)cc1
",-0.612,0.763647734842,3.4026568461102578
"O[C@@H]1CN(Cc2ccc(Cl)s2)Cc2ccccc21
",3.4507,0.890820298301,2.787780035372812
"O=C1C[NH+](CCn2c(=O)oc3cccnc32)CCN1
",-1.9958,0.7128853971469999,4.3923598466117095
"COc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2=O)c1
",3.8795,0.769742025426,2.577865252690712
"C=C(C)C[NH+]1CCC(NC(=O)N(C)C[C@H](C)O)CC1
",-0.368,0.619063539581,4.558263326661071
"CCOC[C@H]([NH3+])CSc1ccccc1C
",1.73412,0.755848569605,3.4200559699430557
"COC(=O)c1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)cc1
",4.0839,0.621477492217,2.9742773990016147
"CC(C)(C)NC(=S)Nc1ccc(Cl)cc1Cl
",4.0783,0.72828833975,2.0104495742494315
"O=C([O-])c1cccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c1
",1.0994,0.8613142139640001,2.8996125358047493
"CCCc1n[nH]c([C@@H]2CN(C(=O)[C@H](OC)c3ccccc3)CCO2)n1
",2.0448,0.8713563902529999,3.4346960504038675
"OCC[NH+](CCCc1nc2ccccc2o1)[C@@H]1CCCc2ccccc21
",2.7152,0.684864500905,4.018973804190386
"COC(=O)CNC(=O)CCC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C
",0.9967,0.726551364916,3.0549720294773652
"C=CCn1c(-c2ccco2)nn(CN2CCN(c3ccccc3)CC2)c1=S
",3.63979,0.46909746217,2.4991173931914776
"COc1ccc(CC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1
",2.6173,0.6574512367700001,1.835200518051037
"CCOC1CCN(c2cc(CC)nc3c(C)c(C)nn23)CC1
",2.91384,0.8632839675589999,2.686475714506857
"O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
",4.1718,0.36853306834,2.45626105776136
"CCCCS(=O)(=O)N1CCC(/C([O-])=N/c2nc(-c3ccccc3Cl)n[nH]2)CC1
",2.3573,0.541273362001,3.0993374375545817
"Cc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1
",3.3970800000000003,0.7631524687450001,2.2597210650214787
"C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
",4.4844,0.849218452933,1.9712393874482304
"Cn1cc(-c2nn3c(-c4cccnc4)nnc3s2)cn1
",1.6483,0.5636595873820001,2.559728572444893
"CCOc1ccc(C(C)=O)cc1CS[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C
",4.6735,0.605175560809,3.0150073175081813
"CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1
",3.4887,0.355137396025,2.8299389517857207
"O=C(Nc1nc(C(=O)N2CCN(c3ccccc3F)CC2)co1)c1cccs1
",3.0899,0.719187702864,2.367045151500271
"COc1ccc(S(=O)(=O)N[C@H](C)Cc2cccs2)cc1Cl
",3.3196,0.857748541523,2.519042712571688
"C[C@]1(/C=N/O)CS/C(=N/O)S1
",1.4303,0.378374440907,4.938003407216588
"Cc1cc(NC(=O)C[NH+](C)CC(=O)NC2(c3ccccc3)CCC2)no1
",0.6318199999999999,0.6906628377770001,3.7195205477381297
"C[NH2+][C@]1(CO)CC[C@@H](Oc2cc(C(C)C)ccc2C)C1
",1.97402,0.8695008702700001,4.074151658569711
"COC(=O)C1=C(C[NH+]2C[C@@H](C)C[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(C)cc1C
",1.64524,0.695054240165,4.566366012204842
"Cn1ccnc1[C@H](NC(=O)C1CCC(C(C)(C)C)CC1)c1cccc(F)c1
",4.6173,0.814810169082,2.8329158019881486
"CCOC(=O)[C@H](C)N1CC2(CC[NH+](C)CC2)Oc2ccc(C)cc2C1=O
",0.82852,0.8233714102420001,4.436933708225455
"CC(C)C(=O)N[C@@H]1CCC[NH+](CCS(=O)(=O)c2ccc(C#N)cc2)C1
",0.15148,0.771199326127,4.141146886524268
"CNC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1
",3.0229,0.534159784189,2.1652454669458727
"Cc1[nH]c2ccc(Br)cc2c(=O)c1CCC(=O)[O-]
",1.28152,0.938760635341,2.7901149550343014
"O=C(CSc1nc2ccc(Cl)cc2[nH]1)NC(=O)Nc1ccccc1F
",3.7958,0.584338829168,2.1307008569783754
"COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3[n+](C(C)C)c2N)cc1
",2.2794,0.360170219527,2.7431617423959374
"Cc1sc2nc([C@H](C)Sc3n[nH]c(=O)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C
",2.51854,0.628844559866,3.5336321120976346
"CC[C@@](C)(O)c1cc(Br)ccc1F
",3.2057,0.837445378668,2.807070422738139
"CCCOc1ccc(/C=C/C(=O)N2CCNC(=O)C2)cc1OC
",1.4556,0.814464784688,2.2606017848081517
"Cc1nnnn1CC(=O)N1CCC[C@](C)(c2ccccc2)C1
",1.56182,0.8704771048100001,2.979549505029192
"COC(=O)c1ccccc1NC(=O)CN[C@H](C)c1ccccc1Cl
",3.4159,0.770449004697,2.2724003984455425
"CC(C)c1ocnc1CO/N=C(/N)c1ccc(F)c(F)c1
",2.9133,0.518209848199,2.9419391111483484
"CC(C)(C)OC1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)CC1
",3.4143,0.830131928538,3.217142015490825
"O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21
",4.6068,0.554473720976,2.8537667745217554
"CCOCCOC(=O)Nc1c(C)cccc1CC
",3.14242,0.779301710468,1.9838917336842223
"Cc1nc(-c2cccc(NC(=O)C(=O)N[C@@H](C)[C@@H]3CCCO3)c2)oc1C
",2.5806400000000003,0.818531604162,3.1591223542704423
"COC(=O)N1CCC[C@@H]1/C([O-])=N/S(=O)(=O)c1ccc(F)cc1F
",0.6431,0.600947218884,3.3506855237939366
"Cn1ccc(Nc2[nH+]ccc(C(=O)[O-])c2N)n1
",-1.0765,0.7369549479440001,4.353702915719444
"Cc1ccoc1C(=O)NCc1cc(CC(C)C)on1
",2.70452,0.895041602103,2.541259683727711
"CCCc1cc(=O)n2cc(C(=O)Nc3ccccc3)sc2n1
",2.9608,0.797525665642,2.2609365439999434
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)N[C@@H](C)Cn1cncn1
",1.55324,0.903013981716,3.5764205635324195
"O=C1CCN(CCOC(=O)Cc2ccccc2)c2ccc(F)cc2N1
",2.7602,0.844415326251,2.2145723900227967
"O=C(N1CC(c2nc(-c3cccs3)no2)C1)C1(c2cccs2)CCCC1
",4.2974,0.644196851396,2.805862890273378
"CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)N2CCC[C@@H]2c2cccc(F)c2)C1
",3.028,0.881965616819,3.3543206747186574
"COc1ccccc1CC(=O)OCc1nc2ccccc2s1
",3.5908,0.658623092458,1.942176482186756
"C[C@H]1CN(CCC(=O)NNC(=O)Cc2ccccc2F)C[C@H](C)O1
",1.0149,0.798124046584,2.9140107984698265
"CCN(CC(C)(C)[C@@H](C)[NH3+])c1ccccc1F
",2.3086,0.8408728298450001,3.3882558066060686
"CCS(=O)(=O)c1cccc(NC(=O)[C@H](c2ccccc2)C(C)C)c1
",3.8585,0.836993710755,2.4459239867974887
"CSCC[C@H](C)NC(=O)NNC(=O)Cc1ccc2ccccc2c1
",2.8543,0.700035581604,2.6315494495700107
"CC[C@H](CO)NC(=O)C(=O)Nc1cccc(C#N)c1
",0.38388,0.696777202182,2.595157931603639
"O=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccccc1
",3.39,0.557814435607,1.8610358676483896
"N#C/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)C(N)=O
",3.645680000000001,0.67574128535,2.417175655531299
"SC/C=C/CSc1ccc2c(c1)CCC2
",3.7534,0.458004366785,2.8868631887339866
"CCC[NH+](C)CCC1C[C@@H]2CC[C@H](C1)[NH2+]2
",-0.1944,0.650731956147,7.188851964079581
"CCS[C@H]1CC[C@]1([O-])CNC(=O)Nc1cnn(C(C)(C)C)c1
",1.7742,0.870593335,4.279543556029367
"CCn1c(CN2C[C@@H](C)OC[C@@H]2C)nc2ccccc21
",2.6654,0.857726920708,3.0191355084040867
"N#Cc1cccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)c1
",0.8495799999999999,0.824432045505,4.013060958521416
"CCC[C@@H]1CC[C@H](C[NH3+])[C@H]([NH+]2CCNC(=O)C2)C1
",-1.172,0.613642962178,5.647864391271652
"CCc1ccc(CNC(=O)N2CC[C@H]([N+]3=CCCC3)C2)s1
",2.4715,0.851693859448,3.811609743053923
"Oc1ccc(-c2noc(Cc3ccccc3)n2)cc1
",3.033,0.769333552833,1.786225042425615
"CCC[NH2+][C@H](Cc1ccc(CC)cc1)[C@@H]1CSCCO1
",2.2655,0.836362823882,4.210807293968795
"CS(=O)(=O)NCCNC(=O)c1ccccc1I
",0.5702,0.600947633265,2.0223465149509234
"CCN(CC)C(=O)[C@@H](c1ccccc1)[S@@](=O)Cc1ccon1
",2.533,0.784933124338,3.6343346726546764
"COCc1cccc(CNC(=O)NC(C)(C)c2ncc(C)s2)c1
",3.3324199999999995,0.8366246554410001,2.5673349652815265
"CCN[C@@]1(C#N)CC[C@H]([NH+](CCC(C)C)C2CCCC2)C1
",2.28438,0.7570288420810001,5.032768667094876
"COc1ccc(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2ccc(F)cc23)cc1
",3.1047,0.82731662021,3.81379192853324
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H](C)CCO)C1
",1.3839,0.6718486941130001,3.942066430765784
"CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2C)cc1
",1.9793,0.673673334586,2.1450452119441046
"CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)[O-])sc2c1CCCC2
",1.2856,0.7659545315780001,4.6085258023118785
"O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ncccc1O
",1.0987,0.610979103921,4.3785111996528965
"COc1cc(OC)cc(C(=O)N[C@@H](C(=O)/N=c2\sccn2C)C(C)C)c1
",1.9857,0.8390075209990001,2.996773730480527
"O=C(NCc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",1.9378,0.868611168643,2.416780377430836
"O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)NNC(=O)c1ccc(Cl)cc1Cl
",5.4597,0.307795299839,2.4459397360691497
"CCOCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(OC)ccc21
",3.0152,0.573904638574,2.9909064539790453
"O=C(Nc1nccs1)c1noc2c1CCCC2
",2.2622,0.887914249137,2.509226889532865
"CC[C@@H]1C[N+]2=CNc3oc(C)c(C(=O)Nc4cc(C)on4)c3C2=N1
",2.14184,0.8447249300920001,4.339993793461414
"Brc1ccccc1[C@H]1C[NH2+]CCC12CCCCCC2
",3.8404,0.783201265112,4.330934480967629
"O=C(CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)NC[C@@H]1CCCO1
",3.2692,0.810668918709,2.59058732961379
"CC(C)NC(=O)Cc1ccc([N-]S(=O)(=O)/C=C/c2ccccc2Cl)cc1
",4.413,0.726224200543,3.0842217971559687
"O=C(Nc1ccccc1)[C@H]1CCCN(c2ncc(Cl)cc2F)C1
",3.7292,0.903988677865,2.4538561306064803
"Cc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
",3.52312,0.8371472806370001,1.8972514624209855
"C[C@H](/C=C/C(=O)[O-])n1cncn1
",-0.8548,0.573912211572,4.3108390379216015
"COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)c1
",5.30221,0.6045162509049999,2.9328102761673502
"CN(C)c1ccc(CN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)cc1
",1.2516,0.911488437262,4.538712834344321
"CC(=O)N1c2cc(S(=O)(=O)NCc3ccc(Cl)cc3)c(Br)cc2C[C@@H]1C
",3.8785,0.7330418921680001,2.8420205343808536
"CCC[NH2+][C@]1(C(=O)[O-])CC[C@H](Oc2ccc(C)c(C)c2)C1
",0.69684,0.8533717716979999,4.3680459943410925
"O=[N+]([O-])c1ccc2c(c1)CCC2
",2.0835,0.471550343096,1.8477872627653051
"COCCN(CCC#N)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.20428,0.712438536297,3.546584290296121
"Cc1nc2c(c(=O)n1C)CN(C(=O)Cn1ncn3cccc3c1=O)C2
",-0.55948,0.648696047144,2.9780989284843336
"CCCCN(C)C(=O)NCCNC(=O)c1ccccc1Cl
",2.5113,0.7590815820389999,1.9181330103525944
"C[NH+]1CCN(c2cccc(N)c2)CC1
",-0.3965,0.615957314757,3.6658628933844466
"COc1ccc([C@@H](O)[C@H](C)[NH2+][C@H](C)c2ccc(C)s2)cc1
",2.81162,0.8562387561310001,3.902331725135608
"C[C@H](NC(=O)c1ccco1)c1nc(-c2ccc(N3CCOCC3)cc2)no1
",2.6572,0.737028060036,2.727993784461372
"Nc1nc(SCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)n[nH]1
",3.2976,0.452587996571,2.6073377746381805
"O=S(=O)(Nc1ccccc1F)c1cc(F)cc(F)c1
",2.9047,0.935252524522,1.8641246831694875
"O=C(NCCCn1nc2ccccn2c1=O)Nc1cc(F)cc(F)c1
",1.986,0.6964709732909999,2.3405695460357965
"c1ccc([C@H]2C[C@@H]([NH2+][C@@H]3CCOC3)c3ccccc3O2)cc1
",2.6038,0.942031456159,4.050408520004496
"CN(C[C@@H]1CC=CO1)C(=O)c1c[nH]c(=S)n1-c1ccccc1
",2.9094900000000004,0.875248821351,3.338259395139083
"COc1cccc(OCCNC(=O)c2cccc(-c3nnc(C)o3)c2)c1
",2.86242,0.652495606072,2.024808566386737
"CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C
",4.5153,0.6908295368690001,4.079407639578063
"C[C@H](C(=O)Nc1cccc2nsnc12)n1nc(-c2ccc(F)cc2)ccc1=O
",3.2538,0.5635867149430001,2.820919846351252
"Cc1noc(CN2CCN(C(=O)c3cnn(-c4ccncc4)c3C)CC2)n1
",1.22514,0.6926325072669999,2.423232470713762
"Cc1ccc2nc(-c3ccccn3)cc(C(=O)NCC[NH+]3CCCCC3)c2c1
",2.40382,0.7201625817049999,3.222847694756472
"COCCCC(=O)N[C@H](C)c1cccc(C#N)c1
",2.16208,0.784913496123,2.37836311229589
"COc1ccc([C@H]2CN(C(=O)c3cccs3)C[C@H]2C(=O)NCC2CC2)cc1
",3.1387,0.8211937563539999,2.9696678789623494
"COc1cccc(Oc2ccc(CNC(=O)/C=C/C(C)(C)C)cn2)c1
",4.101,0.774153718783,2.327665961451368
"Cc1[nH]c2ccc(C(=O)NCCCn3cccn3)cc2c1C
",2.80134,0.706656068627,2.2219936868570858
"CC(C)Nc1cccc(CNC(=O)N2CCOCC2)c1
",2.0487,0.889443255076,2.003813771099938
"CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3snnc3C)cc2)c1C
",3.07806,0.669602194932,2.3381936541457136
"COc1ccc(Cc2nnc(NC(=O)Cc3ccc(SC)cc3)o2)cc1
",3.5721,0.6260375321989999,2.170106412540584
"Fc1ccc2c(c1)CN(Cc1ccc(N3CCOCC3)c(F)c1)CC2
",3.3597,0.833138889868,2.1416988652598885
"CCOC(=O)N1CCN(C(=O)N[C@H](CC)c2cc(F)ccc2F)CC1
",2.8996,0.895896059598,2.648168353918745
"C[C@H]1Cc2ccccc2N1c1nccc(OCC(=O)[O-])n1
",0.688,0.836064965924,3.3112543836592203
"CCn1cc([C@H](O)C(C)(C)N2CCOCC2)cn1
",1.0472,0.882977899129,3.361152035372813
"C=CCNC(=O)NC(=O)[C@H](C)Sc1ccc2ccccc2n1
",2.7272,0.6540002424710001,2.7333641452277035
"Cc1ccc(-n2nnc(C(=O)Nc3ccc4c(c3)OCCO4)c2CSc2ncccn2)cc1
",3.68152,0.333908001776,2.526194415739118
"NC(=O)c1ccc(N)c([N+](=O)[O-])c1
",0.2759,0.396264732483,1.9535967635834872
"Cc1ccsc1[C@@H](O)C1(c2ccccc2)CCC1
",4.21182,0.8392379790360001,2.965507637182768
"Cc1ccc2c(n1)N(C)[C@@H](c1ccc(NC(=O)[C@H]3CC=CCC3)cc1)NC2=O
",3.56322,0.784074443897,3.4329527435052722
"Cc1cc(C(=O)N(CCn2nc(C)cc2C)c2nc3ccccc3s2)n(C)n1
",3.49856,0.5078359629020001,2.5491456167171904
"C[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc2c(c1)OCCO2
",2.6902,0.661528417076,2.559009778385276
"C[C@@H](CC(C)(C)c1ccccc1)NC(=O)[C@@H]1COc2ccccc21
",4.0352,0.869236399157,3.017452052606384
"CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",1.87994,0.7196246911669999,5.154963467692649
"Cc1ccc(OCCNC(=O)/C=C/c2cccc(F)c2)cc1
",3.3425199999999995,0.643938023314,1.8484090714724708
"CCOc1ccc(F)c(C(=O)NC2(c3noc(C)n3)CCC2)c1F
",2.86412,0.900821828551,2.6867237130809265
"C[NH+](C)CCC1=CC[C@@H]2C[C@H]1C2(C)C
",1.5134,0.6558986975819999,5.600751590664807
"C/C(=N\NC(=O)Cc1ccc(C)cc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
",3.75752,0.443696953147,2.9401299863610912
"Cc1cc(N2CCCC[C@@H]2C)ccc1NC(=O)CSCC(F)(F)F
",4.6078199999999985,0.7955267940430001,2.828512098685602
"CS[C@@H](C)C(=O)NC(C1CC1)C1CC1
",2.0427,0.760529783245,3.1052884383162787
"Cc1nn(C)cc1[C@@H](C)NC(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",0.15592,0.744049847129,4.652005161068349
"CC(C)CNC(=O)NCc1c(-n2cccc2)sc2c1CC[NH+](C)C2
",1.5648,0.7623208734710001,4.155396055904852
"O=C(Nn1c([S-])nc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1
",1.5944,0.338439214567,2.6548082345296287
"CC[C@@](C)(NC(=O)CCc1ccc(OC)c(Br)c1)C(=O)[O-]
",1.4251,0.809026966091,3.032359878164716
"CCOCCN(C)C(=O)CCNC(=O)N1CCc2ccccc2C1
",1.6393,0.778328449194,2.2377497723158086
"O=C(CCC1CCCC1)N[C@H]1C=CS(=O)(=O)C1
",1.3837,0.836142794716,3.059946575836838
"CNC(=O)c1ccn(-c2cc(C)c(F)cc2[C@H](C)[NH3+])n1
",0.98232,0.8899175972579999,3.4796983534902832
"CCCNC(=O)C1CC[NH+](CCC(=O)Nc2ccc(Cl)cc2)CC1
",1.4897,0.702682963064,3.116011310777349
"Cc1cccc(N2CCN(CC[NH2+][C@H](C)c3cnn(C)c3)CC2)c1
",1.1751200000000002,0.876311879763,3.4482181491568684
"C[C@@H](c1cccs1)N(C)c1cncc(CCl)n1
",3.4743,0.7771937313699999,3.209412921990685
"CC[C@H]([NH2+][C@@H](C)c1ccccc1N(C)C)c1c(C)noc1C
",3.13314,0.8795554516390001,4.079415863721675
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](O)c3cc(C)sc3C)CC2)cc1
",2.36324,0.724765724981,2.7599099155175075
"Cc1cccc([C@H](C)[S@@](=O)CC(=O)N2CCC[C@H](C(N)=O)C2)c1
",1.52862,0.8935706953820001,3.49895690382354
"CCc1ccc(C(=O)Nc2sccc2C(=O)NC[C@H]2CCCO2)cc1
",3.4716,0.812695915907,2.5383946917113853
"CCCOc1ncccc1CNC(=O)[C@@H](C)c1ccsc1
",3.3518,0.8372277864219999,2.819847460582297
"C[C@H](Sc1n[nH]c(=O)n1C[C@H]1CCCO1)c1cc(F)ccc1F
",2.8819,0.843069846385,3.2687994984436615
"O=S(=O)(CC1CCC1)N1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1
",2.8435,0.8593180162270001,3.152604539124136
"C[C@H]1C(=O)CCN(Cc2ccc(Br)s2)[C@@H]1C
",3.31,0.820439240439,3.413686296568565
"O[C@H](c1cncc(F)c1)c1cc(F)cc(Br)c1
",3.204,0.909744747661,2.8510537771461664
"CC(C)(C)c1cnnn1-c1ccc(C=CC(=O)c2ccccc2)cc1
",4.4609,0.500977646741,2.4036202502611506
"CC/C(=C\c1cccc(Br)c1)C[NH2+]C(C)C
",3.2143,0.841180968194,3.3883435802434363
"CN(Cc1ccccc1Br)C(=O)COc1cccnc1[N+](=O)[O-]
",2.7897,0.564914137199,2.257036167204601
"O=S(=O)(NCc1nnc2ccccn12)c1ccc(Cl)c(Cl)c1
",2.5146,0.777459131752,2.20910946140512
"c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc(N2CCCC2)[nH+]1
",2.5466,0.729685942861,3.1808998515612568
"O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC1=CCCCC1
",2.7253,0.670488338485,3.9216954500341648
"COc1cccc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)n1
",2.3165,0.936995534153,3.164851441408977
"C[C@]12NC(=S)N[C@H](c3cc(Cl)ccc3O1)[C@@H]2C(=O)Nc1ccccc1
",3.2223,0.6945038450650001,4.209183449013983
"CCn1c(CCNC(=O)/C=C/c2cc(C)c(C)cc2C)n[nH]c1=S
",3.25795,0.6142436691040001,2.5906167200739354
"C[C@@H](CO)N(C)C(=O)c1cc(Cl)ccc1O
",1.4984,0.854058913861,2.6723603374764817
"O=C(N/N=C/C=C/c1ccccc1)c1ccccc1[N+](=O)[O-]
",3.0238,0.5167516394080001,2.1329145659779662
"CCOCc1ccc(NC(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)cc1
",4.00148,0.713683459465,2.378848438004741
"CSC[C@H](C)C(=O)/N=c1\[nH]c2ccccc2n1C1CCCC1
",3.5109,0.916510235578,3.4211429116225984
"C[C@@H](c1cccnc1)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1
",0.9776,0.8798363179090001,3.992108153249848
"CCCn1nc(C)c(C(=O)N2CCN([C@H](C#N)C(C)C)CC2)c1C
",2.21592,0.8318944309749999,3.031831732897544
"CC[C@H](Nc1ncnc2c1CCCCC2)c1ccccc1
",4.3087,0.8135107044869999,2.6397397434607086
"CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.3797,0.716994345605,2.5668947888330247
"C[C@@H]1[C@@H](Cl)CC[C@H]1Cc1nc(-c2ccccc2)cs1
",5.0061,0.694614880018,3.3485952252233737
"CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(OC(C)(C)C)cc1
",1.6609,0.875919660317,4.009206254642228
"Cc1ccsc1CCNC(=O)[C@H]1C=C(c2cccnc2)N=N1
",2.98572,0.912721335764,3.5294221011830382
"C[C@H]1CCN(CCc2nc3ccccc3c(=O)[nH]2)[C@H](c2ccco2)C1
",3.5318,0.772497874654,3.2998528470318966
"CCN(CC)C(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC)c1C
",4.27292,0.287671021319,2.647720797619492
"O=C(Cc1cccc(F)c1)NCC(c1ccccc1)c1ccccc1
",4.3165,0.685495913837,1.7822375375465072
"CCCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC
",4.0857,0.594903355604,1.9206637966424742
"COCCN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1=O
",1.2378,0.932860221714,2.3577187078850765
"O=C(CNC(=O)c1ccc(Br)cc1Cl)Nc1ccc(F)cc1
",3.6101,0.8231057553560001,1.7202464341098356
"O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2ccccc2OC(F)F)CC1
",2.351,0.7211223958040001,3.3606401630214537
"ClCc1cnc(-c2cccs2)nc1
",2.9439,0.706197314153,2.351230438267935
"CC(C)CNC(=O)c1cccc(NC(=O)c2cnc3cccnn3c2=O)c1
",1.7276,0.721761311742,2.2351304152793183
"O=C(c1ccco1)N1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1
",1.5891,0.92887716378,4.3264162483370585
"OC1CCC([NH2+][C@H]2CCCc3ccc(Br)cc32)CC1
",2.6934,0.8580946886,3.9630736927655534
"CC[NH+]1CCN(c2cc(CNC(=O)NCc3ccc(Cl)cc3)cc[nH+]2)CC1
",0.8783,0.6969583813160001,3.971807618642756
"CO[C@@H](C)C(=O)Nc1cc(F)ccc1OC(C)C
",2.5863,0.877095588457,2.3868819584497345
"CN[C@H](c1ccc(OC)cc1)[C@@H](C)[NH+]1CCC(C)(C)C1
",1.659,0.8629192924529999,4.360757741425959
"Cn1nnnc1-c1cccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
",3.0379,0.462853596781,2.0961825860683927
"N#C[C@H]1COCCN1C(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
",2.55988,0.8382530438770001,3.5561935109663967
"O=C(C[C@@H](O)c1cccc(F)c1)N1CCCC[C@@H]1C1OCCO1
",2.0032,0.925347576113,3.2029671046835766
"CCn1nc(C(C)C)cc1C(=O)NC[C@H](C)Oc1ccccc1
",3.2237,0.840028806908,2.705770968893193
"NC1=N/C(=N\CCc2ccc(Cl)cc2Cl)C2=NC=N[C@@H]2N1
",1.6613,0.893373246172,4.1251982298130665
"O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1ccc(OCc2ccccc2)cc1
",3.5234,0.7457925337219999,2.558738322110914
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)c1cccc(Cl)n1
",2.7998,0.786883438833,2.6940298631239616
"CC[C@](C)(CCO)NC(=O)NCC(C)(C)c1ccncc1
",2.2095,0.723335652502,3.2440519545094237
"Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(Cl)c1
",4.04692,0.413807614744,2.3047591522904547
"O=C(CSc1nc2ccccc2o1)Nc1ccncc1
",2.9536,0.739368118628,2.0063095372428066
"Cc1nc(NC(=O)CCOc2ccccc2)ccc1Br
",3.5601199999999995,0.887072090846,1.9385133662416398
"Clc1ccc2c(c1)[C@H](NCc1nc(C3CC3)cs1)CCC2
",4.8411,0.833992307189,2.9418965021964216
"O=[N+]([O-])c1ccc(NC[C@H](O)c2ccc(Cl)cc2)nc1
",2.7887,0.649512787107,2.5432180421349724
"C[C@H]1CCCCC[NH+]1CC(C)(C)[C@@H](C)[NH3+]
",0.4904,0.6992771935150001,5.615836568334942
"CC1CC[NH+]([C@@H](CNC(=O)Nc2ccc(C(N)=O)cc2)c2cccs2)CC1
",2.0246,0.61398724945,3.740883778012127
"COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cccc(F)c1
",2.559,0.910248495271,1.8394290736632437
"COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc(OC)c1
",3.6711,0.5511771708209999,2.3102713802182957
"CCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)NC2CC2)c1
",3.3758,0.7224237763510001,3.0011796614450534
"CCC[C@H](C(=O)NC[C@H](O)c1c(F)cccc1F)c1ccccc1
",3.6983,0.789116809077,2.887680373670745
"C[NH+](C)CCNc1cc(Cl)cc(Cl)c1
",1.5498,0.8150382571670001,3.442193946016024
"COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OC)c1OC
",3.87492,0.599862679852,2.1608417622538223
"C[NH2+]CCC(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",-2.4434,0.59703519109,5.018061779184988
"Cc1cccc(OCCN(C)C(=O)NC2CC[NH+](C)CC2)c1
",0.6923199999999999,0.855559660818,3.2645772033406035
"[NH3+][C@H]1CC[C@@H](Nc2cccc(NC(=O)C3CC3)c2)C1
",1.61,0.7762706954180001,3.3613937577517428
"CCC(=O)Oc1cccc([N+](=O)[O-])c1C
",2.21862,0.33187414091,2.045983118803917
"Cc1oc2ccc(O)cc2c1C(=O)N(C)CCOc1ccccc1
",3.59782,0.758858986982,2.1742223967501992
"O=C([O-])[C@@H](Cc1ccccc1)[NH2+]C[C@H](O)CCl
",-1.4893,0.61909099234,4.320631199668435
"CCOC(=O)c1sc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)nc1C(C)C
",3.5853,0.797573531332,3.390104837152154
"CC(C)CCOc1ccc(C(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)cc1
",2.3343,0.7374307933490001,2.8142092363580997
"Cc1cc(C)cc(C[S@@](=O)CCN=[N+]=[N-])c1
",2.8624400000000003,0.437562791118,3.5025970008131457
"COc1ccc(CC[C@H]2CCCC[NH2+]2)cc1
",1.7437,0.8277698594230001,3.5531389439763643
"Cc1cccc(C(=O)N[C@H](C)C(=O)N[C@H]2CCC[C@H](C)C2)c1
",2.80822,0.892483967498,2.8310316427833566
"COc1ccc([C@@H](C)CC(=O)Nc2cc(F)ccc2OC)cc1
",3.9752,0.846126774645,2.2074673631239623
"CC/[NH+]=C(/NCC1(O)CCOCC1)N1CC[C@H]([NH+]2CCCC2)C1
",-2.673,0.35372966859300004,5.238534003479875
"COc1ccc(-n2ccnc2C[NH+]2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1
",3.2806,0.46105475111,3.9324222952412775
"COc1cc(C(=O)ON=C2C[C@@H]3CC[C@H](C2)[NH+]3C)cc(OC)c1OC
",1.0647,0.644479885388,5.095043071363463
"COc1ccc(C[NH+]2CCC(Oc3cccc(C#N)c3)CC2)cc1OC
",2.20178,0.867536435897,3.2288534894636607
"COC(=O)c1cc(C(=O)NCCc2cc3ccccc3o2)ccn1
",2.5869,0.7277381348469999,2.175745178571958
"[NH3+][C@@H]1C=C[C@@H](C(=O)Nc2cc(-n3cnnn3)ccc2Cl)C1
",0.4408,0.820459448653,3.9675384346593936
"C#CCNC(=O)N(CC)[C@H]1CCN(c2ccccc2)C1=O
",1.4566,0.860021534805,3.0570147487178905
"COCCNC(=O)c1ccccc1SC(C)C
",2.5633,0.623931334625,1.9437857307767263
"O=C(NCc1ccc(C(=O)[O-])o1)N[C@@H]1CCS(=O)(=O)C1
",-1.3706,0.7460864192319999,3.309823341835272
"CCC(C)(CC)NC(=O)Nc1ccc(C)cc1F
",3.83432,0.8133867171889999,2.243353887530377
"Cc1ccc2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc2c1C
",4.96864,0.368712020344,2.488810973165167
"Fc1ccc(C=NNC(=S)N/N=C/c2ccc(F)cc2)cc1
",2.7969,0.514432340022,2.1581431374065367
"CO[C@H]1CC(C)(C)Oc2ccc3oc(C(=O)N4CCc5ccccc5C4)c(C)c3c21
",5.18832,0.566571318014,3.2834936647435224
"C[C@H](CC(N)=S)NC(=O)C[C@H]1CCCCO1
",1.1265,0.720707909511,3.1515660168482835
"O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)c1ccc([N+](=O)[O-])cc1
",3.192,0.155586473527,4.562624694658671
"COc1ccccc1N1CCN(C(=O)C(=O)NCCNC(=O)[C@@H]2C=c3ccccc3=[NH+]2)CC1
",-2.8607,0.339584237345,3.5621595009328635
"Cn1cnn(-c2ccc(Nc3ncnc4ccc(F)cc34)cc2)c1=O
",2.3969,0.621710647938,2.4420454669458724
"C[C@H]1c2ccc(O)cc2OC(=O)[C@@H]1CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-2.3895,0.372592585289,4.827361834831034
"CC[C@@H]1CC[NH+](C2C(C)(C)C2(C)C)CCC[NH2+]1
",0.4417,0.7137007542980001,5.949157549913934
"COc1ncccc1CNC(=O)Nc1cccc(Cl)c1C
",3.37372,0.892495960633,1.951430582622521
"CC[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2cc(COC)ncn2)C1
",1.6465,0.811424301937,3.2290951197454376
"O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1
",3.7396,0.7227012946320001,2.0110515417270403
"CN(C1CCC(C)(C)CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
",1.9233,0.8919882469120001,2.3464151828098987
"Cn1c(C(=O)Nc2ccc(Cl)nn2)cccc1=O
",1.081,0.8922734593899999,2.3850397336842217
"N#Cc1nccnc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.31518,0.8455022211750001,2.269858890946539
"O=[N+]([O-])c1c(Nc2ccc(F)cc2F)ncnc1Oc1cccc2cccnc12
",4.7471,0.367228561855,2.427964272772384
"Cc1ccc([C@@H](C)[NH2+][C@@H](C)CCC(=O)[O-])cc1F
",0.6771199999999999,0.8245128371870001,4.429301586372985
"CCn1cc(C[NH+]2CCC(CN3C[C@H](C)O[C@H](C)C3)CC2)cn1
",0.8071,0.8855546259980001,4.483274796991268
"COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3cccnc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2
",4.74938,0.593587147605,3.4686918589834104
"Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc([C@H]2C[C@@H]2C)o1
",2.63102,0.881693483289,3.0869626405301585
"CCOC(=O)CN(Cc1ccc(F)cc1)C(=O)C1C[C@H](C)O[C@@H](C)C1
",2.9210000000000003,0.7332563120460001,3.090576986858716
"O=C1C[C@@H](c2ccc(F)c(Br)c2)[C@@H]2C(=O)N=C(SCc3ccc(F)cc3)N=C2N1
",4.1751,0.692045114233,3.793796790157456
"Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3
",4.26772,0.5898419807109999,2.35500480196896
"Cc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)[nH+]c2)no1
",1.72582,0.655702869044,3.0238220643783684
"CCCn1nc(C(=O)NC2CC[NH+](CC(N)=O)CC2)ccc1=O
",-2.0843,0.5921975608910001,3.583240253743064
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1c[nH]nc1-c1ccccc1Cl
",3.44144,0.705776299445,3.1412998680753272
"Cc1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)s1
",1.6490200000000002,0.851607045351,3.0639628756095
"COC(=O)C1=C(N)N2C(=O)CCSC2=C(C#N)[C@@H]1c1cccs1
",1.88928,0.825894524487,3.4464341900470385
"NC(=O)c1cccc(CNc2ccc(OC(F)(F)F)cc2)c1
",3.2962,0.874997817456,1.8722703937567464
"NC(=O)c1cccc(CNC(=O)NCC[NH+]2CCCCC2)c1
",-0.3465,0.59976056933,3.324534346197746
"CC1(C)CCC(C#N)([C@@H](O)c2cn3ccccc3n2)CC1
",3.4778800000000003,0.897389047914,3.720175113776561
"C=CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1
",4.6595,0.394131603561,3.188244976768948
"O=[S@](CC1CC[NH2+]CC1)c1ccc(F)cc1F
",1.0458,0.877407180363,4.426700421990684
"COc1ccc(C(=O)N/N=C\c2ccc(Oc3ccccc3)cc2)cc1OC
",4.26,0.474051556601,1.8437853224404392
"Fc1ccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2ccccc2)cc1
",1.9917,0.6991341556039999,3.609996123886207
"C[NH+](C)CC(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1
",0.7452,0.681903009232,3.4115706986801264
"COc1ccc(OC)c(N2CCN(CC(=O)NCc3ccc(F)cc3)C2=O)c1
",2.4013,0.7923132885959999,2.1149565222673363
"CC(=O)c1cccc(NC(=O)C[C@H]2c3ccccc3CC[NH+]2C)c1
",2.0299,0.85014666219,3.660047980208193
"CC[C@H](Sc1nc([O-])c(C#N)c(-c2ccc(OC)cc2)n1)C(=O)Nc1cc(C)on1
",2.9033,0.444277854116,3.373905675086121
"COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1
",4.7473,0.664721816824,3.3877779231697787
"O=C(NCc1ccc(-n2cncn2)nc1)N(C[C@H]1CCOC1)C1CC1
",1.3728,0.8661583365369999,3.1048750657893636
"Cc1occc1C(=O)NC[C@@H](O)c1ccc(F)cc1
",2.19052,0.891099754253,2.4467476603074463
"CC[C@@H]1CCCN(C(=O)c2sc3cccc(F)c3c2N)C1
",3.8848,0.885049432677,2.7949610329421404
"C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(F)cc3)c2C#N)C1
",4.53558,0.797756969507,2.7646333862215955
"CSC[C@@H](C)NC(=O)NCc1ccc(Br)s1
",3.0613,0.864084489638,2.9832120357781804
"O=C(c1cc(Cl)ccc1F)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2cccc[nH+]2)CC1
",2.8843,0.706106582498,4.1137979845691035
"O=C(NC1=NCCS1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
",2.3198,0.84359953052,2.263503159253565
"O=C1/C(=C/c2ccccc2)Oc2cc(OC(=O)C3CCCCC3)ccc21
",4.7885,0.434601107773,2.2278934570749964
"N#C[C@@H](C(=O)c1ccccc1)c1nc([O-])c2c3c(sc2n1)CCCC3
",3.13378,0.669309808042,3.393673537865232
"Clc1ccccc1[C@@H]1C=C(c2ccc(Br)cc2)N=C2NN=NN21
",4.7417,0.771806595705,3.4976529472226985
"O=C(NCc1ccc(Sc2ccc(F)cc2)cc1)NCc1ccccn1
",4.3713,0.6513797569650001,2.0270276676013133
"Cc1ccoc1[C@H](C)[NH2+]Cc1cccc(Br)c1
",3.17512,0.908939560967,3.8254859989137615
"Nc1ccccc1C(=O)NNc1ncnc2ccccc12
",1.9689,0.5059684133860001,2.01996442749396
"CCC[NH+](CC)Cc1ccc(C(=O)OC)cn1
",0.6829999999999999,0.7531659807800001,3.949778490730456
"Fc1ccc(/C=C/CN2CCO[C@@H](c3ccsc3)C2)cc1
",3.9739,0.8176793617129999,2.8849975598378794
"C[C@H](C(=O)c1ccc(F)cc1F)n1cnc2c1c(=O)n(C)c(=O)n2C
",1.1558,0.67390703012,2.9469797950408925
"CC(=O)Nc1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1
",4.7983,0.475975873263,2.3172288024937835
"CCOC1CCN(C(=O)C[NH2+]CCOC)CC1
",-0.7763,0.626322592625,3.3966925433790185
"CC(=O)N(C)c1cccc(NC(=O)COc2cccc(C)c2)c1
",2.99522,0.913611729992,1.8970989075892175
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1OC
",3.9122,0.648216827189,2.4567028564542923
"O=C(Nc1ccnn1[C@H]1CCCc2ccccc21)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
",4.065,0.6195027425240001,3.104834020163632
"Cc1cn(C=O)c2ccccc12
",1.98802,0.5861031861129999,2.3640492537155295
"CCC(CC)C(=O)NCc1nn(C)c(=O)c2ccccc12
",1.9859,0.91913465919,2.215097201334027
"COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1
",2.8142,0.5055666337899999,2.308011223049244
"C[C@H]1CCC[C@H](C)C1Nc1ncc(Br)cn1
",3.4757,0.883426424021,3.2860732895755564
"Cc1nccn1C(=O)C1CCCCC1
",2.41202,0.684591275349,2.3580140472306006
"CC[NH2+][C@@H](c1ccc(Cl)c2ccccc12)[C@H]1COCCO1
",2.533,0.940325029429,3.904736858366834
"COc1ccc(CNC(=O)c2cc3cccnn3c2)cc1
",2.2729,0.799459668624,2.174857491806696
"C[NH+]1CCN(NC(=O)CCSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
",1.5061,0.546934955714,3.4110748652360465
"CC(=O)c1c(C)[nH]c(C(=O)OCc2cn3ccccc3c2C#N)c1C
",3.31552,0.5747006005740001,2.6054626074141005
"COc1cccc([C@@H]2Nc3c(ccc(C)c3C)[C@H]3C=CC[C@H]32)c1O
",4.84414,0.743499464459,3.444445733159052
"CCOc1ccc2ccccc2c1C(=O)NC[C@@H](c1ccco1)N1CCOCC1
",3.6348,0.645672651741,2.733600390630629
"Fc1cccc(-c2nnc3sc(-c4ccncc4)nn23)c1
",3.0539,0.563813779018,2.2868781117473045
"CC(C)(C)c1cc(NC(=O)C2CCC2)no1
",2.7107,0.8327211550429999,2.2355012481569196
"Cc1ccc(C(=O)N2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
",3.8479,0.7780847696100001,2.083917346453406
"C[NH+](CCn1c(=O)oc2cccnc21)[C@H]1CCC[C@@H]1S(C)(=O)=O
",-0.5301,0.8224468761329999,4.619787982120244
"CC(C)CC(=O)Nc1ccc(NC(=O)NC2(CO)CCCC2)cc1
",3.0978,0.636529726599,2.2086727580657928
"CC[C@H](C)CN(CC)C(=O)[C@@H](/C(N)=N/O)c1ccccc1
",2.4112,0.350343831084,3.2827410662383407
"Cc1ccc([C@H](C)[NH2+]CCOc2cccnc2)s1
",2.15492,0.8139141661839999,3.717477372650919
"O=C1CSc2cc(C(=O)N3CCCN(C(=O)Cc4ccccc4)CC3)ccc2N1
",2.648,0.8432473440970001,2.2709440424003464
"COc1cccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)c1
",3.82292,0.716515204114,2.04860700540741
"Cc1cccc(CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)c1
",1.53952,0.8408031128929999,3.160714517436141
"C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(O)cc2)N3)CC1
",1.7377,0.658951904531,4.300230979585853
"C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(Cc2cc(O)ccc2[N+](=O)[O-])CC1
",0.8737,0.588567865824,4.093375462805743
"C[C@H]1[NH2+]CC[C@H]1C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-2.231,0.5787273521549999,5.6707811868622775
"O=C(N1CCN(CCc2ccccc2)CC1)C1(c2cc(-c3cccs3)on2)CC1
",3.8216,0.604034980868,2.5657418445981492
"COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C(=O)Nc2ccccc2)C1
",3.2365,0.475478229011,2.4652987363220404
"O=S(=O)(c1ccc(Br)cc1)N1CCc2ccccc2C1
",3.1961,0.8201673956029999,1.8298720706950815
"CCn1cnnc1-c1cccc(NC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)c1
",-0.1035,0.733669805522,3.63056911372904
"Cc1cc(CN(C)C(=O)[C@H](C)CCc2ccccc2F)no1
",3.34942,0.806632319208,2.788598180943442
"COc1ccccc1-n1c(S[C@H](C)C(N)=O)nc2ccccc2c1=O
",2.3602,0.561168582292,2.455869471931166
"Cc1ccc(NC(=O)c2cccc(Br)c2)cc1F
",4.14892,0.8528305793950001,1.5710354259919157
"CCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O
",2.5018,0.600411688161,3.0742629462569986
"CC[C@H](C)S[C@@H]1CCC[C@]([NH2+]C)(C(=O)OC)C1
",1.5657,0.769989534415,4.879429914314724
"C[C@@H](c1cccc(-c2ccc(O)c(-c3ccno3)c2)c1)[NH+]1CCCC1
",3.4539,0.751311893262,3.976926699087573
"Cc1ccn2c(CN3CC[C@H](NS(C)(=O)=O)C3)cnc2c1
",0.76622,0.920778689881,3.0653646835288435
"C[NH2+][C@@H](CCOc1ccccc1)[C@@H]1CCc2cccnc21
",2.1423,0.885090358226,3.666931362699097
"C[NH+](Cc1ccccc1)CC(C)(C)Nc1cncc(C(N)=O)n1
",0.4809,0.7080301038179999,3.837233228508577
"COCc1cccc2c1C[C@H](C)[C@@H]2[NH3+]
",1.3082,0.761784060039,3.9402224413394813
"Cc1nc(C(C)(C)C)sc1[C@@H](C)[NH2+]CCC1=CCOCC1
",3.11022,0.83799387207,4.451660219202988
"Nc1nc(SCc2nnc(-c3ccccc3Br)o2)n[nH]1
",2.4917,0.693415520845,2.54952826223494
"CC(C)Oc1ccc2c(C(=O)Nc3ccccc3Cl)cc(=O)oc2c1
",4.4859,0.66815649701,2.0283220054074125
"COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1
",3.07962,0.597117159608,2.7300644662949125
"Cc1ccc(CN(C(=O)C[S@@](=O)c2ncccc2Cl)C2CC2)o1
",2.93522,0.794243041023,3.3349185650470377
"CCCn1nnnc1NC(=O)/C=C/c1ccccc1
",1.735,0.834219964477,2.2421994330350064
"CCOC(=O)[C@H]1CCCC[NH+]1Cc1nc(N2CCCN(C(C)=O)CC2)c2cccc(C)c2n1
",1.49732,0.696733674075,4.105508772882302
"CCC(C)(C)C1CCC(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1
",4.3716,0.643176580928,3.5022004027770084
"CC(C)C[NH+](CC(N)=O)CC(C)(C)C
",0.0587,0.66692666384,4.6703449752928154
"C[NH+](CC(=O)[O-])Cc1cccc2c1OCCO2
",-1.7776,0.713911116241,4.260408114298377
"CC(=O)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
",2.4825,0.355422114624,1.9269460023238525
"CCOC(=O)CC[C@H]1CCC[NH+](Cc2ccc(C#N)o2)C1
",1.28948,0.8111761607760001,4.571099203890164
"Cc1ccc(C2(Cc3cscn3)C[NH2+]C2)cc1
",1.50902,0.880823144134,3.3868254515422827
"Cc1cc(N2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cc(C)[nH+]1
",2.92174,0.832986866335,4.2344616894755545
"O=C(NCCc1ccc2c(c1)CCO2)C(=O)Nc1cccnc1Cl
",1.9673,0.659082584923,2.2337625698763066
"Cc1cc(NC(=O)[C@H]2CCCN(c3cnc4nccnc4c3)C2)ccc1F
",3.32742,0.756963862727,2.869634949917144
"C[C@@H](CO)NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1
",0.0658,0.687124365277,3.3539813531487632
"Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1
",2.17532,0.915336289794,1.748847465281527
"CC(C)C[NH2+]C[C@@]1(c2ccc(Cl)cc2Cl)CC[C@@H]1C
",3.8805,0.822194418494,4.209711213373045
"O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2
",3.1605,0.583118274638,2.8958643831225963
"Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O
",0.97892,0.6759724754850001,3.3840169601323837
"CCS(=O)(=O)N(C)C1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1
",0.6206,0.762088865899,3.943153219723679
"C[C@@H]1CC(=O)N(Cc2cccc(Cl)n2)C1
",2.1034,0.7241730061499999,2.8584065193936037
"CC(C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C([O-])=NC1=S
",1.3385,0.350829490003,3.3049218655472714
"Cc1ccc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2n1
",3.95672,0.423527409147,2.3938567466656817
"CO[C@H]1CCCC[C@H]1NC(=O)N[C@H]1CCC[C@@]1(C)CO
",1.7943,0.742157590088,3.882030856340212
"CCCOC[C@@H]1CCC[C@H]1[NH2+]C
",0.7749,0.619256238402,4.477922122241396
"CCC[NH2+][C@H]1CCN(c2ccsc2)[C@H](C)[C@@H]1C
",2.3248,0.8739630701569999,4.924626569833119
"CN[C@@H](c1ccccc1C)C1([NH+]2CCCC2)CCCC1
",2.24702,0.862005324588,4.335523110342627
"CCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2C)nc2ccccc21
",4.79234,0.641276332718,2.373385955447649
"Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1F
",3.5883199999999995,0.917846046259,1.7362075234061738
"COc1ccc(/C=C2/N=C([S-])N(C)C2=O)cc1[O-]
",0.4846,0.586040609482,3.6869501198694663
"Cc1ccccc1C(C)(C)CNC(=O)NC[C@@H](c1ccco1)[NH+](C)C
",2.05062,0.7232468122560001,3.680906815457205
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc(Cl)c(Cl)n1C
",2.7935,0.860212274983,3.1820600945784236
"CCS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
",3.0107,0.929740904994,1.7999010494944496
"COc1ccccc1NC1CC[NH+](Cc2csc(NC(C)=O)n2)CC1
",1.7695,0.738952797467,3.34821854386895
"O=S(=O)(NCc1ccc(F)cc1)c1ccc(-n2cccn2)cc1
",2.4899,0.780329127995,1.9243166960507576
"COc1ccc(F)c(NC(=O)N[C@H]2CCC[C@H]2C(=O)[O-])c1
",0.8744,0.875535850093,3.1829799465957334
"CCOc1ccccc1-c1nnc(SCC2(CO)COC2)o1
",2.2363,0.785138210545,2.65016951103291
"COc1ccc(C(=O)N(C)C)cc1N[C@H]1CC[NH+]([C@H](C)c2ccccc2)C1
",2.2273,0.824082224842,3.9704772453771433
"COc1ccc(CN2C[C@H](C(=O)N(C)CC3CC3)CC2=O)cc1
",1.9121,0.81024169143,2.5311493342778064
"O=C(NC1CC1)c1nc(-c2ccncc2)no1
",1.0238,0.862815576315,2.189277256879804
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1cnn(C[C@H]2CCCO2)c1
",3.14786,0.644726514984,3.0930017911522496
"COc1cc(Br)c(N)c(C(=O)[O-])c1
",0.4034,0.7816198257529999,2.8974890712757944
"Cc1ccc([C@@H](C)N[C@H](C)Cc2cc(C)n[nH]2)cc1
",3.3083400000000003,0.847309033849,3.184260085763352
"C[C@H](C(=O)NCCN1CCOCC1)n1c(=O)c(C(F)(F)F)nc2ccccc21
",1.4247,0.833185236459,2.8887958226826136
"CC[NH2+]C[C@H](Cc1nc(C)cs1)c1ccccc1F
",2.50022,0.863760251021,3.7770956041874655
"CC[C@H](NC(=O)[C@@H]1C[C@@]12CCc1ccccc12)C(=O)N1CCOCC1
",1.6441,0.912640407328,3.8918200643193352
"COc1ccc(Cl)cc1CN(C)C(=O)NCc1nnc2n1CCC2
",2.2279,0.9003388528290001,2.385009727066942
"CCn1cc([C@H]2OCC[C@@H]2C[NH2+]Cc2ccc(CO)o2)cn1
",0.8295,0.806820329956,4.480069613721673
"C[C@H](C#N)Oc1ccc(C[NH+]2CCCC[C@@H]2CN2CCCC2=O)cc1
",1.53728,0.861027351558,4.484059301092285
"CCc1noc(C)c1NC(=O)C(=O)NCc1ccnc(OC(C)(C)C)c1
",2.37262,0.7935745618760001,2.7358862608612764
"C[C@@H](Nc1ccc(C(=O)N(C)C)nn1)c1ccccc1Cl
",3.0049,0.933231072604,2.6692400600517927
"O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1Cc1ccccc1
",4.8113,0.459711494839,3.0604775119124628
"O=C(CCCO)N[C@@H]1CCc2ccccc2C1
",1.4326,0.8347305357070001,2.4300468898085814
"Cc1cccnc1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
",1.0319200000000002,0.765288327395,2.219917524453125
"Cc1nnc(CCC[NH+](C)[C@H](C)c2sc(C(C)C)nc2C)o1
",2.47484,0.8496497120190001,4.482659709875519
"CC[NH2+][C@H](Cc1ccn(C(C)C)n1)c1cc(F)cc(Br)c1
",3.2327,0.835014388839,3.9229543836592207
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccs1
",2.32972,0.902200995064,2.0268687768406966
"CC[C@@H](C(=O)NCCn1c(C)cc(C)nc1=O)n1cccn1
",0.82414,0.8701903625920001,3.055025419278878
"COc1cccc2c1CC[C@H]2[NH2+][C@H](C)c1nc2cc(Cl)ccc2n1C
",3.5472,0.7580999354269999,3.816433211833986
"NC(=O)c1ccc(NCCc2c[nH]c3ccc(F)cc23)nn1
",1.8505,0.673930315468,2.3820354450988455
"Cn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccccc1
",1.7371,0.62045748022,2.9667225540435265
"CCC[NH2+]CCC[C@H]1CCOC2(CCCC2)C1
",2.4794,0.708612686751,4.712991800602351
"C=CCN(CC=C)C(=O)c1cc(Br)ccc1Br
",4.0258,0.7014470749889999,2.432514742375673
"Cc1cccc(C)c1OCC(=O)N(C)c1cccc2ncccc12
",3.89344,0.708172627576,2.123512894487755
"OC[C@H](Cc1sccc1Br)c1ccc(F)cc1
",3.9683,0.873785217516,2.8134965758368384
"Cc1csc([C@H](C)N2C[C@@H]3CCC[NH+]3C[C@@H]2C(C)C)n1
",1.90002,0.924505691408,5.226477559636914
"Cc1cccc2nc([C@@H]3CCC[C@H]3[NH3+])oc12
",2.01422,0.798018942667,3.903962185896628
"C[NH+]1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1
",0.66418,0.88392361744,3.866703036277445
"CC(C)CCNC(=O)[C@H](C)Nc1ccc(N2CCCC2)c(F)c1
",3.3886,0.793087197052,2.5199123150470393
"C[C@H](NC(=O)Cc1ccccc1O)c1cccc(NC(=O)c2ccccc2)c1
",4.0644,0.586295509106,2.2707204232743283
"CS(=O)(=O)c1ccccc1NC(=O)NCCc1c(F)cccc1F
",2.7325,0.8625350678620001,2.06410203475925
"O=C(CSc1ccc(F)cc1)Nc1cccc(-c2cn3ccsc3n2)c1
",4.9327,0.475827482248,2.2428163315689247
"COc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2CCCn2cc[nH+]c2)cc1
",3.64482,0.475329295526,3.5926806942085965
"CCSc1ccc(Cc2nnc(NC(=O)c3ccccc3OC)o2)cc1
",4.0333,0.610800094893,2.2010553356175078
"Cc1ccc2c(c1C)[C@@H]([NH2+]Cc1ccc(C(N)=O)o1)CCO2
",1.58254,0.907320729182,3.897204840016786
"CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
",2.3389,0.662666540236,2.3633095798380683
"COc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
",2.589,0.4270632449,2.58035872921921
"CC(C)([NH2+][C@H]1CCO[C@@]2(CCSC2)C1)C(N)=O
",-0.1316,0.764880136427,5.484203337690903
"S=c1[nH]c2cnccc2n1Cc1ccc(Br)cc1
",3.90469,0.7025899890009999,2.25270980469014
"CC[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCO2)c1noc(C)n1
",2.01732,0.914940613725,4.028742911622599
"C[NH+]1CCN(Cc2cccc(NCc3cc4ccccc4[nH]c3=O)c2)CC1
",1.4705,0.649885112011,3.0392523493745363
"Fc1cc(Cl)cnc1NC[C@@H](c1ccco1)[NH+]1CCCC1
",2.299,0.891806824558,4.315473551376748
"O=C(Nc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
",3.6976,0.591290206348,3.844730643516445
"C=CCNC(=O)CN1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
",2.30272,0.801852335024,2.5274283287019284
"COC(=O)[C@H](NC(=O)OCc1ccccc1)OC
",1.0583,0.635523011469,2.612316035372812
"CCN(CC)[C@H]1CC[NH+](C[C@H](O)c2c(F)cccc2F)C1
",0.9972,0.831646995775,4.598179735745688
"O=C(CCCn1ccnn1)NCc1nc(-c2cccc(Cl)c2)no1
",2.0781,0.7058353937299999,2.417089287506501
"O=C(N[C@@H](C(=O)[O-])c1ccccc1C(F)(F)F)[C@H]1CC(=O)N(CC2CC2)C1
",0.8711,0.8017588611390001,3.5073534947164577
"NC(=O)COc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc1
",2.9991,0.702773251587,3.2588615771204825
"COc1ccc2oc(CN3CCOC4(CCOCC4)C3)cc2c1
",2.8228,0.8649391013779999,3.0855346990968133
"COCC[C@@H](C)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
",4.1059,0.713115889511,2.4470870454779394
"Nc1c(NNC(=O)C(c2ccccc2)c2ccccc2)ncnc1Sc1cccc2cccnc12
",5.0334,0.213253273044,2.593101366747506
"CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCCC[C@@H]2C)c1
",3.013,0.778796233339,2.8249917652899814
"Cc1cc(Oc2ncnc(NC(C)C)c2[N+](=O)[O-])cc(C)c1Cl
",4.26764,0.621052196671,2.5450233958026183
"C[C@H]1CCC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)[C@@H]1C
",1.7341,0.7231687903980001,4.04429532244792
"COC(=O)N1CCC[C@@H]1C(=O)N[C@H](C)c1cn(C)nc1C
",1.13652,0.918186636153,3.051228515631053
"Cc1cccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c1C
",5.2400400000000005,0.33769103401999995,2.430134615682485
"Cc1cc(C(=O)OCC(=O)N2CCC[C@H]2c2ccc(C(C)(C)C)cc2)[nH]n1
",3.53612,0.8170697436579999,2.937003801988149
"COc1ccc(C[NH2+]C[C@@H](C(C)C)N(C)C)cc1F
",1.4839,0.820209900803,3.688933914896364
"CCN(C(=O)C[NH+]1CCC[C@@H]1C(=O)[O-])c1ccccc1C
",-0.85488,0.804164577105,4.526274111051967
"CC(=O)c1cccc(NC(=O)c2cccc(-n3cnnc3)n2)c1
",2.1172,0.748486153454,2.292418793952855
"Cc1csc(Sc2ccc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)cc2)n1
",4.66722,0.643699763156,2.8508663108638888
"Cc1cnn(Cc2cc(C(=O)N3c4ccccc4CC[C@@H]3C(C)C)no2)c1
",3.84542,0.6831453300589999,3.1728641975925465
"COc1ccccc1CNC[C@@H](c1ccc(C)o1)N1CCOCC1
",2.75972,0.841070068634,2.6619367540302576
"C[C@H](c1ccc(Cl)c(Cl)c1)[S@@](=O)Cc1ccc(C#N)cc1
",4.87498,0.762938026299,3.1972080633066087
"CCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1CCCC2
",5.1966,0.309861739312,2.7614731034333357
"Cc1cc(=O)cc(C)n1[C@@H]1CCC[C@H]1C#N
",2.32992,0.7237870219179999,3.6208373455196132
"N#CC(Br)(c1ccccc1)c1ccccc1
",3.84868,0.7375614675959999,2.309204997087462
"CC[C@H](C)NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O
",3.4533,0.521910997364,2.757009139856644
"Cc1nn(C)c2ncc(NC(=O)NCCSC3CCCC3)cc12
",3.07402,0.8150883343790001,2.5511929198269807
"Cc1cc2nc(SCC(=O)[O-])n(CC(C)C)c(=O)c2[nH]1
",0.5310199999999999,0.654089073016,3.033626051801693
"Cc1cc2ncc([C@H](C)[NH2+]CCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c(C)n2n1
",1.31154,0.740874702622,5.4408362635468475
"C[C@@H]1CN(C(=O)Cc2ccon2)c2cc(F)ccc2C(=O)N1
",1.5213,0.921105449345,3.3117738226470586
"CC(C)[C@H](NC(=O)CC(C)(C)C)C(=O)Nc1cn(-c2cncnc2)cn1
",2.1778,0.8265252170209999,3.2153050414231057
"COc1cc(OC)nc(Oc2cccc(OC)c2N)n1
",1.8769,0.839652038933,2.3845193668200095
"CCCN[C@]1(C#N)CCC[C@H]([NH+]2CCC(OCC)CC2)C1
",1.27478,0.78459175187,4.847048434659394
"CC[C@H]1CSC(N[C@@H]2CCC[C@H](C)[C@@H]2C)=[NH+]1
",1.3627,0.771668284242,5.016494635198205
"COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1cc(F)ccc1F
",4.7834,0.695091967251,3.2479747261567704
"O[C@@H](C[C@H]1CCC[NH+]1Cc1c[nH]nc1-c1cccs1)c1ccco1
",2.4022,0.643409732739,4.958906551462539
"Cc1ccc([C@@H](C)NC(=O)CNS(=O)(=O)c2cnn(C)c2)o1
",0.47722,0.819209444068,2.9083571973368847
"Cc1nn(C)c(C)c1[C@H](C)C(=O)N1CCC[C@@H](c2ccn[nH]2)C1
",2.26974,0.94652270209,3.515220164124136
"COc1ccccc1NC(=O)[C@H](C)N1C(=O)c2ccccc2S1(=O)=O
",1.8669,0.9041919164700002,2.616394440875265
"C[C@]1(c2ccccc2F)C[NH+]=C(N)N1C[C@H]1CCCO1
",-0.0692,0.8382497825130001,4.107615670347407
"Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C
",4.43354,0.361690204391,2.407050970956432
"CC(C)c1ncc(Cl)c(C(=O)Nc2cn(C)nc2-c2ccccc2)n1
",3.9062,0.744310804349,2.3813811262865325
"CNC(=O)C[NH+]1CCC[C@@H](CN2CCOCC2)C1
",-1.6405,0.672573604225,4.405041305307897
"CC[C@H]1CCCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1
",3.3068,0.852107158781,2.479278289148299
"O=C(NCCc1cn2ccccc2n1)c1cnn(-c2ccc(F)cc2)n1
",2.0266,0.600303912646,2.477787384200504
"Cc1cc(C)c2nc(C3CC3)cc(C(=O)N(C)C[C@@H]3CC[NH+](C)C3)c2c1
",2.33564,0.918174215028,4.14748968830627
"CN(C(=O)COc1cccc(C(=O)NC2CC2)c1)c1ccccc1
",2.6206,0.885719584613,1.866233030234362
"COc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1OC
",3.13976,0.7011776161319999,2.0927211541301176
"O=C(c1ccoc1)N1CCC(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)CC1
",4.13,0.72495566668,2.4585658596075297
"C=CCSc1nc2ccccc2n1CC(=O)NC(N)=O
",1.5093,0.651051816685,2.3189800811057233
"CSC[C@H](CCO)[NH2+][C@H]1CCCc2ccc(Br)cc21
",2.5039,0.830282610503,4.327839911597896
"C[NH2+][C@@H](c1cccc(OC)c1)C(OC)OC
",0.5484,0.734410213151,3.6519592385753836
"CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(Br)c1)n2CCOC
",2.3808,0.613520000987,2.493165346453408
"CCc1n[nH]c(=S)n1CCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C
",0.8165100000000001,0.591666859036,2.896432507079652
"Cc1ccccc1-c1csc(NC(=O)[C@H]2CCS(=O)(=O)C2)n1
",2.49172,0.93316897441,2.671773326369143
"CCOc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccccc1
",3.5391,0.676150002191,2.1303292742416744
"O=C(N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",2.2613,0.434335497544,3.1519958570863165
"C[C@H]1CCC[NH+]1CC(=O)N1CCN(C)c2ccccc2C1
",0.5322,0.8767545478319999,4.161324588505548
"O=C(Nc1ccc(F)cc1OCC(F)F)c1cc[nH]c(=O)c1
",2.4102,0.890559182414,2.3843533697970964
"CCCNC(=O)CNC(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.9785,0.549796642937,4.563001289456874
"COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccccc2Cl)cc1
",2.3318,0.770242736754,2.2812392569287785
"Cc1nn(C)c2sc(C(=O)N3C[C@@H](C)c4ccccc43)cc12
",3.70712,0.667750800609,2.97281327674135
"CNS(=O)(=O)[C@H]1CC[NH+](Cc2ccccc2OCc2cccnc2)C1
",0.3670000000000001,0.7629347486720001,4.077809511942329
"CNC(=O)[C@@H](CC(C)C)NC(=O)CCn1nnc2ccccc2c1=O
",0.4585,0.773903205623,2.640159658266569
"C[C@@H]1CC[C@](O)(Cc2nc(-c3ccccc3)cs2)C1
",3.9037,0.889280937731,3.110445645863632
"Cc1cc(C(=O)Nc2cc(C(=O)N(C)C)ccc2C)ccc1F
",3.39664,0.925058952004,1.7860308399713514
"Cc1nc(C[C@H]([NH3+])c2sccc2C)cs1
",2.34714,0.8781894894519999,3.748107618294704
"O=C(Nc1ccc(Cl)c(Br)c1)C1CC[NH2+]CC1
",2.0144,0.86505315188,3.3060233126097875
"CCn1cnnc1C1CCN(C(=O)c2sccc2OC)CC1
",2.3879,0.868084092407,2.6014859945493938
"CCOC[C@@H]1CCN(C(=O)Nc2ccc(COC(C)(C)C)cc2)C1
",3.892,0.830353787797,2.66547617341684
"Cc1ccc(-n2[nH]c(C(=O)N(Cc3ccccc3)C3CC3)cc2=O)cc1
",3.27882,0.756966375466,2.3107689905031616
"O=C1C[C@@H](NC2=NS(=O)(=O)c3ccccc32)CN1CC(F)(F)F
",0.8883,0.874925659259,3.2577769098272578
"Cc1cc(C)c(S(=O)(=O)NCCC[NH+]2CCCCC2)c(C)c1
",1.34906,0.784357721258,3.536569006619292
"O=C(c1ccc(=O)n(-c2ccccc2)n1)N1C[C@H]2CCC[C@@H]2C1
",2.1046,0.8569073124779999,2.8997370556281545
"CC[NH2+][C@H](Cc1ccc2ccccc2n1)[C@@]1(C)CCCO1
",2.2983,0.91679167461,4.069728535542117
"CCc1ccc(C2=NN(C(=O)COc3ccccc3)[C@](O)(C(F)(F)F)C2)cc1
",3.5153,0.8277210324619999,2.829988722090897
"CCC[C@H](NC(=O)c1sccc1C#N)C(=O)OC
",1.69128,0.8290330248019999,2.782461981997613
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)CCC(=O)c1cccs1
",3.9682,0.735032569796,2.895176842307269
"COc1ccccc1NC(=O)Nc1nnc([C@@H](C)c2ccccc2)s1
",4.3425,0.6844654925229999,2.5132754609421544
"O=C(Nc1ccccn1)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1
",3.2546,0.723454442947,2.2460935438689504
"Cc1cc(N2CCN(C)CC2)[nH+]c2ccc(NC(=S)NCc3ccco3)cc12
",2.79372,0.657588234885,3.2314143822695005
"O=C(NCCN1CCN(c2ncccn2)CC1)N1CCOC[C@@H]1C1CC1
",0.419,0.837932916912,2.975496123136056
"Cc1ccc([N-]S(=O)(=O)c2n[nH]cc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
",4.3833199999999986,0.6080717082980001,3.311062998444304
"O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NC1CCCCCC1
",2.8157,0.67322366519,2.3666839831986124
"COc1ccc(CCl)cc1OCc1nccs1
",3.4695,0.762213910343,2.1672760009928336
"O=C(CSc1ncc(-c2ccccc2)n1C1CC1)NCC(F)(F)F
",3.6556,0.783372447519,2.3518977867684345
"C[NH+]1CCN(C(=O)c2cc(-n3cccn3)ccc2Cl)C[C@H]1C(=O)[O-]
",-1.3853,0.783100989987,4.276722394336646
"CCOC(=O)CNC(=O)c1cccnc1Sc1ccc(C)cc1
",2.83412,0.819259639967,2.033974329186851
"CN1CCc2nc[nH]c2C12CC[NH+](Cc1cccc(OC3CCCC3)c1)CC2
",2.2932,0.855744896482,4.31584870640686
"COc1ccc(C[NH+]2C[C@@H]3CCC[C@H](C2)C3(O)c2nccn2C)c(OC)c1
",1.1399,0.836969749519,5.353362210640394
"COCCN(CCC#N)c1ncnc2sc(C)cc12
",2.3662,0.810840458883,2.7584361230116965
"CC[C@H](C)NC(=O)C(=O)Nc1cccc(-c2nncn2CC)c1
",1.8182,0.8293808200920001,2.765398132354731
"COCCN(c1cc([C@@H](C)O)cc[nH+]1)[C@@H](C)C1CC1
",1.8053,0.8233058346340001,4.4059724559765945
"CNC(=O)Cn1cnc2ccc(N)cc2c1=O
",-0.2753,0.7210079954880001,2.139947432904385
"Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2[N+](=O)[O-])cc1C
",3.75732,0.389433788859,2.1340544823116967
"CCOC(=O)c1cc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)o2)ccc1Cl
",3.9962,0.416530179957,2.6048031490582684
"CCCCN(C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C
",3.5964,0.849319902513,2.750236593893192
"CC/[NH+]=C(/NCC#Cc1ccccc1)NC[C@@H](C)C#N
",-0.16652,0.417059736346,3.9472893116549255
"CC(C)[C@H]1C(=O)NC(=O)C[C@@]12CCCS[C@H]2C
",2.207,0.7327722318250001,4.799187834732411
"O=C1Nc2c(Cl)cccc2[C@]12CC(O)=Nc1[nH]ncc12
",2.293,0.695700848915,4.405835297554042
"CCn1cc(CNc2cccc3c2OCCO3)cn1
",2.2863,0.916504765915,2.3868514160519894
"O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc(F)c(F)c1
",1.8841,0.677852668599,3.5000488129771603
"CN(CCS(C)(=O)=O)Cc1ccccc1C(N)=[NH2+]
",-1.3726,0.521030701644,2.878586579838069
"CSCc1ccnc(NCc2cccc(NC(=O)c3ccco3)c2)c1
",4.402,0.630688747873,2.2261186755865485
"CC(C)[C@@H](C)CNC(=O)c1nc[nH]n1
",0.8266,0.7607542152850001,3.6185298104576518
"Cc1cccc2nc(COc3ccc(-n4cncn4)cc3)cn12
",2.80242,0.577875811322,2.3292895467294907
"C[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)c1cccc(-n2cccn2)c1
",3.4697,0.592067720954,2.6839953049467287
"CC[C@H](NC(=O)N(C)[C@H]1CCN(c2ccccc2)C1=O)c1nccs1
",3.0411,0.8832737369079999,3.3088546636216347
"O=C(CCc1nc2c(F)cccc2[nH]1)OC1CCC1
",2.7303,0.857542903627,2.313430994806568
"Cc1cc(C(F)F)n2ncc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)c2n1
",4.77922,0.453174868615,2.6452663404304992
"COc1ccc(F)c(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1
",3.4457,0.880765966865,2.4504071418777027
"Cc1cnn(C[C@H]2CCCN2C(=O)c2c(C)[nH]c3ccccc23)c1
",3.2860400000000003,0.7906161612620001,2.8658348715648945
"O=C1CC[C@@H](C(=O)N[C@@H](c2ccccc2F)C2CCCC2)O1
",2.8788,0.863476692507,3.1705308087766197
"O=C1CN(CCSc2ccccc2)C(=O)CN1
",0.7371,0.815415312455,2.3489573196741524
"CCC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",0.8684,0.7985594166169999,3.1411533176465247
"C[C@H]1CN(C[C@H](O)COC(C)(C)C)[C@H](C)CO1
",1.2716,0.819143010457,3.6031988775254273
"O=C(Cc1cccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ncccc23)c1)Nc1cccnc1
",3.6092,0.376694644719,2.3790208457270388
"C[C@](N)(C(=O)Nc1cnn(C[C@@H]2CCCO2)c1)C(F)(F)F
",1.2803,0.88781332161,3.5519904589508933
"CC[C@H](NC(=O)NCc1ccc([S@@](C)=O)cc1)c1ccccc1O
",3.0801,0.7428770442209999,3.0142114873332027
"Cc1[nH+]cn(C[C@H](C)[NH2+]C(c2ccccc2)c2ccccc2)c1C
",2.66054,0.721804486527,4.144077680929444
"CCC[NH2+]Cc1ccc(OC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.975,0.752582266715,4.761792566320484
"Nc1ccccc1S[C@H](CC(=O)c1ccccc1)c1ccccc1
",5.3752,0.362051296796,2.4409798309533333
"N#Cc1ccc(CN2CC[NH+](CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1
",0.21708,0.693723938745,3.90175439768511
"CC1(C)CCN(C(=O)CC2CC[NH2+]CC2)C1
",0.6084,0.747990618799,3.82645001380987
"COc1ccc(C)cc1-c1ccc(O)c(C)c1
",3.68464,0.825879118556,1.7221176456703446
"COc1ccccc1NC(=O)CCn1cnc2c(-c3ccc(C)cc3)noc2c1=O
",3.39732,0.5182979899629999,2.2834121364948987
"Cn1cnc(S(=O)(=O)N2CCC[C@H](c3ncc[nH]3)C2)c1Cl
",1.3649,0.931222928732,3.3284580342459216
"CO[C@@H]1CS(=O)(=O)C[C@H]1OC
",-0.5552,0.594887075047,3.7219019144501835
"CN(C(=O)NCc1ccc(N2CCCCCC2)[nH+]c1)C1CCCCC1
",3.3552,0.892521912497,3.1430887493484034
"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCSCC4)[C@H]3C=C12
",1.9323,0.6210227552600001,5.485291154623914
"CSc1nsc(NC(=O)Cc2ccccc2OC(F)F)n1
",3.0426,0.815089427211,2.467364089793316
"CC(C)(CNC(=O)C(=O)Nc1cccnc1Cl)c1cccc(F)c1
",2.9066,0.65274805611,2.280540496297709
"Cn1c(=O)oc2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc21
",3.2405,0.718788806166,3.563466697355248
"C[C@@H]1[NH2+]CC[C@H]1C(=O)Nc1cccc2cccnc12
",1.1451,0.857167582747,3.7742025689405536
"CC1(C)CCC[C@H]1NC(=O)NC[C@H](CCO)c1ccccc1
",3.0305,0.747936656986,3.2093917446149742
"O=C(NCc1ccc2c(c1)CCC2)c1cc(=O)c2ccccc2o1
",3.2117,0.793957459016,2.0588517050889177
"COc1ccc([C@@H]([NH3+])C2(C)CCCC2)c(C)c1
",2.86692,0.851021802546,3.3458740717451843
"COc1ccccc1[C@@H]1CN(C(=O)c2cnn3ccccc23)C[C@H]1C(=O)[O-]
",0.9486,0.6979405317090001,3.420169577264048
"O=C1[C@@H](Sc2nncn2C2CC2)CCN1c1ccccc1
",2.5106,0.8692029278650001,2.9873709032052482
"Cc1cccc(C)c1NC(=O)CNS(=O)(=O)N(C)C1CCCCC1
",2.34084,0.824745003265,2.2762041326613467
"O=C(Nc1ccccc1SCc1ccsc1)C(=O)N1CCC[C@@H]2CCC[C@H]21
",4.77,0.567824698355,3.2242593836601827
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)[C@H]1CCC[C@H](C(F)(F)F)C1
",3.5562,0.737497870782,3.336397275137995
"CS(=O)(=O)/N=C(\[O-])[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2
",-0.2617,0.573277949269,3.2503077477393454
"CNC(=O)CCc1cccc([C@H]2CCC[NH+]2C(C)C)n1
",0.8884,0.851622257292,4.379416104124156
"CC[C@@H](NC(=O)c1cnc2sc(C)cn2c1=O)c1nc(C)n[nH]1
",1.37204,0.7586431265029999,3.5480671227393463
"Cc1c(Cl)cccc1NNC(=O)NC[C@H](C)C[NH+]1CCCC1
",1.58932,0.605742395015,4.13020881024011
"COC(=O)c1ccccc1NC(=O)Cn1c(N)nnc1SC
",1.0075,0.632694147035,2.1868209612220664
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(F)ccc3O)CC2)C1
",1.7936,0.8786501632320001,2.912297545296015
"COc1ccc2c([C@@H](O)C[NH+]3CCC4(CC3)C[C@@H](O)c3ccccc3O4)c[nH]c2c1
",2.1435,0.534379455048,4.698248443083713
"CCN1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
",4.7513,0.675730382958,2.4338830279252
"CC[C@@H](C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc[nH+]3)C[C@H]12
",3.3017,0.7911287993780001,4.263495521833688
"CC(=O)Nc1ccc(-c2nnc(-c3ccccc3C)o2)cc1
",3.67042,0.778076305193,1.832646434109833
"CC1([C@@](C)(O)[C@]2(C[NH3+])CCOc3ccccc32)CC1
",1.4999,0.875426998778,4.37221180508902
"N#Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
",1.67198,0.866801216745,2.757201155248396
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1N1C(=O)[C@H](CCSC)NC1=S
",2.6645,0.716536975326,4.567384823425155
"Cc1ncsc1CN(C)Cc1cccc(OC(F)(F)F)c1
",3.98212,0.804955539648,2.3633680236151933
"CC1(C)CCN([C@@H](C[NH3+])c2cc(Br)c3c(c2)OCO3)C1
",2.1927,0.918943814427,3.8206172179591475
"CCSc1nc2n(n1)[C@@H](c1ccco1)C(C(=O)OC)=C(C)N2
",2.445,0.683861613817,3.5082909442351475
"CC[C@@H]1CN(Cc2cc(F)cc(C#CC[NH3+])c2)CC[NH+]1C
",-0.472,0.7538930808419999,4.947225592416891
"CC(C)CC[NH+]1CCC[C@@H]1[C@@H]1CCCCC1=O
",1.8391,0.798055271515,4.831516954448504
"C[NH2+]C[C@H](C)C(=O)N1CCc2cc(C(=O)[O-])ccc21
",-1.2315,0.778314334762,4.036300239295947
"CCOC(=O)[C@H]1CCCCN1C(=O)C[NH+]1CCC[C@@H]1c1ccsc1
",1.4121,0.824875772728,4.4459412869658586
"COc1ncccc1N[C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.3966,0.8711530011740001,4.4326938216269705
"Cc1cccc(/C=C/C(=O)c2cncc(F)c2)c1
",3.4252199999999995,0.595897853359,2.117057959928566
"CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(O)c(OC)c1
",3.0238,0.686425797513,3.2398076462706884
"COc1ccc(C(=O)N/N=C/c2ccccc2OC)cc1
",2.4677,0.677034449203,1.6807105435090932
"CN(CCO)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
",1.1979,0.622157464365,2.2674364762705363
"CN1C(=O)C[C@H](NC(=O)[C@@]2(C)CC2(Cl)Cl)[C@H]1c1ccc(Cl)cc1
",3.3119,0.80949486297,3.7142258643711896
"Cc1ccc(C)c(OCCC(=O)O[C@@H]2CCSC2)c1
",3.1210400000000003,0.7662136560510001,2.8180084247002863
"Cc1ncc(C(=O)N[C@@H](C)C#N)c(Br)c1Cl
",2.4478,0.911931695189,3.3862713264874698
"O=S(=O)(c1cc(F)ccc1NCC1(O)CCOCC1)C(F)(F)F
",2.0726,0.810750972499,2.7145449838919475
"O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1C[C@H](O)[C@H](O)C1
",-0.2374,0.623565774057,4.741851943952908
"O=C(NCC1(O)CCCCCC1)Nc1ccccc1Cl
",3.5468,0.7293729442550001,2.056506888508848
"CCC[NH2+][C@@H](C)c1c(F)cccc1Sc1ccncc1
",3.4063,0.8658648753820001,3.750397003962618
"COC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)o1
",2.9203,0.527641821488,2.2038972248969118
"CC(C)N(C(=O)c1ccc(-c2nc(C3CC3)n[nH]2)cc1)C1CCC1
",3.7522,0.884279685284,2.5036908981346784
"Cc1cccc(OC(=O)/C=C\c2ccc(C(=O)NC3CC3)cc2)c1
",3.50602,0.508973711997,1.9192984148497487
"CC[NH2+][C@@H]1CCC[C@@H]1CCn1nc2n(c1=O)CCCC2
",0.5232,0.871223803969,4.337504376196913
"Cc1cc(NC(=O)c2cc(C)n(C3CC3)c2C)ccc1C(=O)N(C)C
",3.70236,0.897520505317,2.1584328664866312
"Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1C
",4.8539400000000015,0.332089126996,2.1573300255825565
"[NH3+]Cc1ccc(Cn2cnc3ccccc32)cc1
",1.8265,0.748111428248,2.416105121202364
"CC1(NC(=O)[C@H]2CC[C@H](C[NH3+])O2)CCCC1
",0.2248,0.742127515669,4.205048674190942
"CCC(CC)C(=O)n1nc(C)cc1C
",2.57634,0.7391240468889999,2.525766656378209
"O=[N+]([O-])c1ccc(-c2cc[nH]n2)cc1CS(=O)(=O)c1ccccc1
",2.9588,0.5607112059889999,2.60414343747418
"COc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c23)cc1
",3.7451,0.292367899631,2.3036638556672795
"O=C(C[C@H](O)c1ccc(Cl)cc1)NCC(=O)c1cccs1
",2.8241,0.797878752296,2.617770159408895
"Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1C
",3.30352,0.8164685045110001,2.3787960114523976
"COc1ccccc1NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C
",3.47424,0.564942048992,2.339899275431893
"O=C(CN1CCc2cc(F)ccc2C1)NCCc1ccc(F)cc1
",2.6818,0.910347295724,1.944030797301053
"C[C@@H]1CCC[C@@](C(=O)c2ccc(F)c(F)c2F)([NH+](C)C)C1
",2.38,0.6719777821490001,4.242170302791264
"CCCn1c(S(=O)(=O)CCCc2ccc(Cl)cc2)n[nH]c1=O
",2.0413,0.83717636466,2.5027629536558607
"O=C(N[C@H]1C[C@H]1c1c(F)cccc1F)c1cccnc1OCC(F)F
",3.2896,0.7963775485060001,3.298631215239032
"CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(C)c1
",4.17022,0.703174320708,1.9442764691483896
"CC(C)(O)C(=O)NN(c1ccccc1)c1ccccc1
",2.6268,0.8370315594769999,2.2574166195672625
"CCN(C[C@H](C)C#N)c1ncnc2ccc(C)cc12
",2.9242,0.8340620932449999,2.9404100695962723
"CCN(CC)C(=O)CCCC(=O)NN1CCCCC1
",1.5422,0.769658419007,2.2889879856145026
"C[C@H](NC(=O)c1cccc(OCC(F)F)n1)[C@H]1CN(C)CCO1
",1.1744,0.859465005572,3.5826574237395215
"COCCn1ccc2ccc(NC(=O)N3C[C@@H](C)O[C@H](C)C3)cc21
",2.9288,0.928752912019,3.064042324099596
"CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(F)cc3)[NH2+]2)c1O
",4.7797,0.590446994572,3.7217912977704253
"C[C@H]1C[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)O1
",2.166,0.785377842177,2.9621403667036823
"NC(=O)c1ccc(NC(=O)NC[C@@H]2CN(C3CC3)CCO2)cc1
",0.7702,0.7593046952860001,2.6005067492186367
"CSCC[C@H](C)NC(=O)Nc1cccc(C[NH+](C)C)c1
",1.5942,0.7217967523540001,3.5375850201569503
"O=C(Nc1cccc(C[NH+]2CCN(C3CC3)C(=O)C2)c1)c1ccc(Cl)cc1
",1.9818,0.8322542964480001,3.4620959658243136
"C#CCOc1ccccc1C[NH+](C)CC(=O)Nc1c(C)nn(C)c1C
",0.70234,0.741888380419,3.7682198589354665
"CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cnc(-c2cccnc2)nc1
",2.0705,0.732924694933,3.1632523588898893
"COc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1nc(C)cs1
",3.26212,0.8357685747720001,2.721430092161245
"Cc1ccccc1[C@@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
",0.61952,0.7564514663070001,2.7247416611414152
"O=C(NC[C@@H](c1cccs1)[NH+]1CCCCCC1)c1ccc(Cl)cc1
",3.3315,0.823689510653,3.667171479304981
"Cc1cc(CNC(=O)C(=O)NCc2ccc(Cl)cc2)c(C)o1
",2.48244,0.8494039214810001,2.08058918316406
"Cc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
",2.35852,0.7550409108570001,2.051187285721456
"CCc1cccc(N[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
",3.90472,0.601674598448,2.3853218888953904
"CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)c([N+](=O)[O-])c1)n2CCOC
",1.82632,0.490223730215,2.560727424782544
"CC(C)Cc1nnc(NC(=O)NCC2CCC2)s1
",2.6582,0.859197575256,2.291182195222685
"Cc1cccn2c(=O)c3cc(C#N)c(N)[n+](C4CCCC4)c3nc12
",2.0126,0.551322824362,3.223101129781873
"COc1ccc(NC(=O)N(C)Cc2csc([C@H](C)OC)n2)cc1C
",3.83142,0.8338669777590001,2.8825058049793064
"O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
",5.2441,0.48450449569,3.159304694274984
"CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)Cc1ccsc1
",2.8063,0.92037196807,2.7901484962019545
"CC1=NN(c2ccccc2)C(=O)/C1=C\NNc1cccc(Cl)c1
",3.5631,0.650787607217,2.26869361912768
"Cc1cc(C)nc(SCc2c(C(=O)N3CCC[C@H](C)C3)nnn2-c2ccc(Cl)cc2)n1
",4.4919400000000005,0.397377144345,2.981140865430847
"CC1(C)CN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)CC[S@@]1=O
",2.1781,0.6073712884610001,3.3028165144538613
"CCOc1ccc(-c2csc(NC(=O)Nc3cccc(C)c3)n2)cc1
",5.16122,0.6400332822020001,1.8625050823304896
"CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1
",0.7544,0.84748056998,1.8772328025763425
"CC(C)(C)[NH2+]Cc1cnn(C[C@@H]2Cc3ccccc3S2)c1
",2.462,0.940719708939,4.013083614428451
"O=C(OCc1nc2ccccc2[nH]1)C1CCCCC1
",3.1864,0.847557753798,2.007229438030011
"NC(=O)C1(NC(=O)c2cncc(Br)c2)CCCCC1
",1.7621,0.894061685436,2.4581148361224847
"CC[C@@H](NC(=O)C=C(C)C)c1nc(-c2ccccc2)c[nH]1
",3.6102,0.8025939505349999,3.1338139664493125
"C/C=C(\C)C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1
",3.5132,0.52203309724,3.3384813720172843
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1
",0.812,0.58574764666,3.4629063716347184
"CN(C)[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1cccs1
",4.695,0.4490233115640001,2.815528432001022
"COc1ccc(N2CCN(C(=O)Cc3c(C)c4cc(OC)c(OC)cc4oc3=O)CC2)cc1
",3.01852,0.526253221825,2.2574931545792616
"CC[NH2+][C@@H](C)c1cccn1C[C@H]1CN(C)CCO1
",0.463,0.8431929552390001,4.388508204020044
"N#Cc1ccc([C@@H]2c3[nH+]c[nH]c3CCN2Cc2ccc(Cl)nc2)cc1
",2.89658,0.732208035425,3.7805085747461593
"CC(=O)N1CCC[NH+](Cc2nnc(-c3ccccc3)o2)CC1
",0.3737,0.909391472139,3.760752389644576
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)[C@@H](C#N)C(=O)NC1CCCCC1
",2.68018,0.790900112591,3.3572365847905687
"O=C1CCC[C@H](Oc2ccc(F)c(Cl)c2)C1
",3.3696,0.779698512241,2.6810269308830748
"O=C(CCNC(=O)c1ccco1)Nc1cc2c(cc1Br)OCCO2
",2.5719,0.810696205303,2.2335659143579094
"CCS[C@H]1CC[C@H]([NH2+]C)C1
",0.8538,0.657600141567,5.289591103979662
"CCc1cc(N[C@H](C)C(=O)N2CCOCC2)nc(-c2ccccn2)n1
",1.7602,0.899144743713,2.8988196917113864
"N#Cc1cc2ccccc2nc1SCC(N)=O
",1.6838799999999998,0.838376501037,2.1641800433790195
"C[C@H]1CN(C(=O)CCn2cnc3ccccc3c2=O)c2ccccc2S1
",3.314,0.701844383595,2.8027436373060954
"Nc1sc(SCC(=O)N2CCCc3ccccc32)nc1-c1ccccc1
",4.4638,0.648479267047,2.2884667364272246
"CC[C@H](C)Nc1ncnc(Nc2ccccc2F)c1[N+](=O)[O-]
",3.4779,0.6129330760849999,2.7140695554705556
"CCc1c(C(=O)Nc2cccc(-n3ccnc3)c2)cnn1-c1ccccn1
",3.2677,0.5840517062439999,2.378755757358956
"O=C(CCCCl)N(Cc1ccsc1)CC(F)(F)F
",3.658,0.7146265782889999,2.5539560853325742
"COc1cc(Cl)ccc1/N=C/c1cc(Br)ccc1O
",4.5673,0.7951450717380001,2.2896202062240807
"NNc1nc(NCc2ccco2)c2nc[nH]c2n1
",0.8436,0.403374514351,2.8646760936261675
"CCN(C(=O)CCSc1nnnn1C)[C@H](C)C(C)C
",1.5853,0.7181610324969999,3.068561064217631
"CC[C@H](Nc1ccc(C)cc1[N+](=O)[O-])c1ccncc1
",3.86142,0.6407714802269999,2.5750988113657414
"Cc1ccc(S(=O)(=O)N[C@@H](c2n[nH]c(C)n2)C(C)C)cc1
",2.09714,0.888722324612,2.8822130881126617
"Cc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1
",0.78122,0.774960825412,2.5045598902700785
"C[C@@H](OC(=O)Cc1noc2ccccc12)c1ccccc1
",3.6747,0.665979623316,2.507347447971956
"Cc1ccccc1[C@H]1C[C@H](C)[NH+](CC(=O)N2CCC3(CC2)OCCO3)C1
",1.12122,0.891026895747,4.814898086837122
"CO[C@H](C)c1nc(C)c([C@H](C)C[NH3+])c(C)n1
",1.14624,0.8446534815410001,4.260953729135998
"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc3ncsc3c2)CC1
",3.3096400000000004,0.706686594865,2.186467331159779
"O=c1cc(CN(CCc2ccco2)Cc2ccsc2)nc([O-])[nH]1
",1.7429,0.718496331557,3.17042886597039
"CC(C)NC(=O)CCNC(=O)N(C)[C@@H](C)c1cccc(Cl)c1
",2.9571,0.836391458338,2.5482128687840824
"C#CCOc1cccc(F)c1
",1.8377,0.588213059145,1.997575522401448
"CCn1cc[nH+]c1CN(C)C(=O)Nc1ccnn1[C@@H](C)c1ccccc1
",2.7918,0.735682622518,3.8397776747281336
"CCN[C@H]1c2cc(OC)ccc2C[C@H]1[NH+](CC)C(C)C
",1.5837,0.832888818363,4.3690075316357495
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)N[C@@H]2CCc3ccccc32)C1
",1.3971,0.880706888751,3.2388662440057927
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1c(F)c(F)c(F)c(F)c1F
",3.67162,0.304694430996,2.504401561197339
"CS(=O)(=O)CCCS(=O)(=O)N1CCC(c2ccc(F)cc2)CC1
",1.7696,0.777859130552,2.258390322424382
"C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)nc1)C1CC1
",0.3879,0.775796339342,3.7513056240698286
"COc1ccc(C(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1OC
",4.4071,0.447392703057,2.2170794031335674
"CCC(CC)N1C(=O)[C@@](C)(CC)NC(=O)C1(C)C
",2.0807,0.838316445991,3.5256084634664573
"O=C1CC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)O1
",2.1844,0.852396568373,3.4177225529385002
"Nc1c(C(=O)Nc2ccc(F)cc2)c2ccccc2n1C(=O)c1ccccc1
",4.3034,0.5387434201919999,2.043963698508815
"CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2ccccn2)C1
",2.2109,0.911591683375,2.4953343726206185
"COC(=O)C[C@H]1CCCCN1C(=O)c1ccnc(OC(C)(C)C)c1
",2.8167,0.786844727315,2.8753603504338514
"Cc1c(CCC(=O)NC2CC2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
",3.1259200000000003,0.484900544634,2.3938480300213563
"O=C1CC[C@@H](C(=O)Nc2nc(-c3ccccn3)cs2)CN1
",1.6698,0.910463011046,2.801190070922777
"CCCn1cc(CNC(=O)[C@H]2CCCCC[NH+]2C)cn1
",0.3666,0.836051903598,4.1999282209546935
"COCCCOc1cccc(CNC(=O)N2CC[C@@H](C)[C@H](O)C2)c1
",2.0142,0.751160210015,2.9104233195747096
"C[C@H]1C[C@@H]1C(=O)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1
",1.77108,0.630791504151,2.9761538179702907
"Cc1ccc(NCc2nnc(C(C)(C)C)o2)cc1C
",3.5960400000000003,0.891805692006,2.2808912512168256
"Cc1cc(OCc2ccc(Cl)nc2)cc(C)c1Cl
",4.58424,0.734444684301,2.056373579838068
"CC1(NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)Cc2ccccc2C1
",2.6589,0.775233385758,2.535320567232628
"C[C@H]([NH2+]CCCc1ccc(O)cc1)c1nc2ccccc2n1C
",2.5361,0.686326979578,3.3313456410959903
"CCc1nn(C)c(OC)c1CNC(=O)Nc1ccccc1-c1ccncc1
",3.3748,0.6881643561669999,2.4312532345652933
"Cc1nc(Cc2nc(-c3ccc(F)cc3)cs2)cs1
",4.30492,0.688584788669,2.1817899225454944
"Cn1ncnc1NC(=O)N[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2
",0.3436,0.7513099533959999,4.764098379140076
"COCC(=O)N1CCc2sccc2[C@H]1C(=O)OC
",0.9933,0.778886121467,2.9560938815266584
"C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)[NH+]1CCC[C@H]([C@@H](C)O)C1
",2.1267,0.900819517596,4.546481435782286
"CC(C)Oc1cccc(CNC(=O)CN2CCCOC2=O)c1
",1.9323,0.876863948732,2.1666419676085944
"ClC(Cl)(Cl)[C@@H]1NCCO1
",1.3025,0.5882014151330001,4.14850223199107
"Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cc(Cl)c2c(c1)OCO2
",4.6483,0.398318986042,2.5707885331227054
"CC1=NO[C@](C)(CNC(=O)[C@H]2CCCO2)C1
",0.8365,0.787566143539,3.7646486741909415
"CC(C)CN(CC/C(N)=N/O)C(=O)N1CCC(C)CC1
",1.9328,0.352159781259,2.5690696415452834
"C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nnn[n-]1
",0.2424,0.817839251851,3.7714990282541163
"COc1ccc2c(c1)C=C[C@@H](C#N)N2C(=O)c1ccccc1
",3.26098,0.8386996300280001,2.8955429116226004
"O=S(=O)(CCO)[N-]c1cnc(Br)cn1
",0.5664,0.8867666308609999,4.219699209173919
"COc1ccc(N2CCC(N3CCO[C@@H](C(F)(F)F)C3)CC2)cc1
",2.9271,0.834356025884,2.83174650839354
"C[C@@H](CO)CSCC(=O)N1CCC[C@H]1c1ccc(C(C)(C)C)cc1
",4.0092,0.8135051498720001,3.052625170664795
"Cc1nn(C)c(Oc2cccnc2)c1C[NH2+][C@@H]1C[C@@H]1C1CCCCC1
",2.94802,0.870608107306,4.06197929592547
"C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
",3.7446,0.5901415072339999,2.6659527701636314
"O=C(c1cc(Cl)cc(Br)c1O)N1CCC1
",2.654,0.8604751430700001,2.0461804264962247
"CN1CCC[C@@]2(CC[NH+](Cc3ccc4c(c3)Cc3ccccc3-4)C2)C1=O
",2.285,0.75723349886,4.590693973800527
"O=C(COc1ccc(F)cc1Cl)C1CCOCC1
",2.8536,0.839253002483,2.1666299056299234
"CCCc1ccc([C@@H]([NH2+]C[C@H]2CCCS2(=O)=O)C(C)C)cc1
",2.4768,0.836847554207,4.195062496760766
"C[NH2+]C[C@H](Cc1ccsc1)c1ccc(C)cc1
",2.57602,0.8329168962360001,3.4719501865118776
"C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccc(N3CCCC3=O)cc2)o1
",3.802,0.797288518914,3.023394008643468
"O=c1ccc2cc(S(=O)(=O)Nc3ccc(/N=N/c4ccccc4)cc3)ccc2o1
",5.0092,0.356935700951,2.3124627237190283
"CCN1CC(=O)N(Cc2cccc(N)c2)CC1=O
",0.4595,0.805401005226,2.352803118299608
"Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(Cc2ccccc2C(=O)[O-])C1
",-0.7973,0.766388749958,3.9007154897823866
"COc1ccc(-c2noc(C3[C@H]4CCCC[C@@H]34)n2)cn1
",3.0438,0.848532058691,3.390529238403558
"CCn1c[nH+]c(S(=O)(=O)[N-]c2n[nH]cc2C#N)c1
",0.31098000000000003,0.8753594067649999,5.116705887530377
"CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3nccs3)cc21
",1.6802,0.787488632977,2.984526529025951
"C/C=C(/C)C(=O)NCc1ccc(OC2CCCCC2)cc1
",3.9805,0.802861066654,2.161197466586016
"COc1ccc(-c2nc3cc(OC)cc(Br)c3o2)cc1
",4.2745,0.6880303311139999,2.0670056739339486
"CCc1ccc(-c2noc(CSc3nncn3-c3cccc(OC)c3)n2)cc1
",4.1806,0.41875480082,2.29918765723302
"COCCNC(=O)Nc1ccc(C)c(Cl)c1
",2.41632,0.797128021848,1.7035813424812003
"C[C@@H](O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1
",3.0873,0.402829624909,2.9462248116570335
"N#Cc1ccc(Cl)c(NC(=O)[C@H]2COc3ccccc32)c1
",3.3263800000000003,0.90811257674,2.6392889990438366
"CC[C@@H]1NN=C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)S1
",2.2700400000000003,0.733558386224,3.476960213620239
"COCCN1C[C@H](C(=O)NCc2ccccn2)CC1=O
",0.1927,0.8259066650679999,2.5523087448533044
"c1ccc(-n2ncc3c(N4CCC[C@@H](c5nncn5C5CC5)C4)ncnc32)cc1
",3.1259,0.529183980853,3.097598046107846
"CC[C@@H](OC(=O)c1cnc2c(C)cccn2c1=O)c1cccc(OC)c1
",3.31962,0.647188579474,2.800025921816108
"Cc1cc(C)cc(N2CC[C@H](NC(=O)c3sccc3C)C2=O)c1
",3.20866,0.926172052036,2.7929930842778092
"Cc1cccn2cc(C(=O)N3CC[C@@H](c4cc(C(=O)NCCO)c5ccccc5n4)C3)nc12
",2.54272,0.492960358383,3.0192080839288162
"COc1cccc2cc(C(=O)NCCn3cnc(-c4ccccc4)cc3=O)oc12
",3.0951,0.540800846835,2.299971514927819
"CNC(=O)CSCc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
",3.5271,0.6779760289929999,2.1409814894636607
"NC(=O)c1cnc(NCCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1
",1.9847,0.794559814716,2.1548840037960635
"O=C1Nc2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccco3)=NN12
",3.6282,0.7034984330859999,3.841966731599991
"CCC[NH2+][C@]1(C(=O)[O-])CCC[C@H](N2CCOC(C)(C)C2)C1
",-0.4981,0.772261093669,4.830710450574513
"CC(C)c1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCC4)cnc32)cc1
",2.7644,0.734844897858,2.2853956215857387
"N#Cc1cc2c(nc1NC(=O)CN1C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C1=O)CCC2
",1.18758,0.650440511919,4.508002370480553
"Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)c1
",1.36882,0.841917678786,2.1819831248693506
"Cc1cccc([C@@H](CNCc2cccc([N+](=O)[O-])c2)N2CCOCC2)c1
",3.06632,0.603415219615,2.6160217911522494
"CCOc1cc2c(cc1C(=O)[O-])CCC2
",0.9375,0.748286687821,2.5767210308918287
"C[C@H](Cn1ccnc1)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
",2.0094,0.5042502454,2.817347768056488
"Cc1cccc(NC(=O)CSCC(=O)N2CCOC[C@H]2C2CC2)c1
",2.30412,0.858364370964,2.7791677753618647
"COc1ccc([C@H](C)NC(=O)N[C@H](C)[C@H](C)c2ccccc2)cc1OC
",4.2562,0.747747614883,2.93801832361007
"COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c([N+](=O)[O-])c1
",3.8654,0.24761142348,2.628221274168512
"C[NH+](C)[C@H](CNC(=O)[C@@H]1Cc2ccccc2O1)c1ccc(F)cc1
",1.1312,0.874730658767,3.69176585351136
"COCc1cc(CNC(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)ccc1F
",3.35874,0.8427282138050001,3.0450136984230616
"O=C([C@H]1CC[C@@H]2CCCC[C@H]2C1)N1CCC(O)(C(F)(F)F)CC1
",3.5087,0.779526025212,3.588264664812552
"COc1ccc([C@@H](N)C(F)(F)C(F)(F)F)cc1OC
",2.9012,0.8579015304790001,2.7537711667201705
"CNC(=O)CCn1c(SCC(=O)[O-])nc2ccc(C)cc21
",0.32282,0.794639049882,2.6465147079653253
"CCc1cc(CNC(=O)N2CCCC[C@H]2CCc2ccccc2)on1
",3.9339,0.836578669194,2.7217652660001104
"CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(-c3ccccc3)cc2)C1
",4.235,0.854811214685,2.517522021072166
"[NH3+]C1(C[C@H]2C[C@H]3CC[C@@H]2C3)CCC1
",1.9773,0.6763600527150001,5.1957272965113575
"Cc1ccc(N2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)C4CC4)C3)C2)cc1
",2.7286200000000003,0.883453509151,2.8219276192220915
"NC(=O)c1cccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1
",2.9143,0.886979706528,2.8460218656244294
"CCN(Cc1ccccn1)C(=O)c1ccc(NC(=O)c2ccco2)s1
",3.6507,0.712827034436,2.4076416207920275
"O=C([O-])[C@H]1CN(C(=O)c2cccs2)CC[NH2+]1
",-2.1142,0.6818413185609999,4.3290669308830765
"C[C@H]1CCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C1
",4.3019,0.826786902529,2.5717734709883704
"CO[C@@H](CNC(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1)c1ccc(F)cc1
",3.6848,0.847167439341,3.246520515265152
"CNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
",2.0983,0.553366428379,2.5841105772226367
"Cc1ccc(C(=O)[O-])cc1NC(=O)c1nn(C)c(=O)c2ccccc12
",0.85772,0.7755972295319999,2.3692371893539
"C[C@@H](C(=O)N(C)C1CCCCC1)[NH+]1CCC[C@@H]([C@@H](C)O)C1
",0.8417,0.8204057088500001,4.68312304288151
"Cc1cscc1C[NH2+]Cc1ccc(Cl)c(N)c1
",2.55572,0.820136870308,3.658133889532865
"CC(C)CCOc1ccc(NC(=O)N[C@H]2CCCC[C@@H]2O)cc1
",3.5365,0.733023094922,2.6951746463726565
"COc1ccccc1OCCCc1cccc(F)c1C(N)=O
",2.9448,0.792608364488,1.9221188906855176
"CCCc1nc(CN2CCOC[C@H]2C)cs1
",2.3163,0.8085154564370001,2.9140736198462864
"CCc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1
",2.2312,0.932597269502,2.603902252177216
"Cc1ccc(NC(=O)N2CCN(C(=O)Cc3cccs3)CC2)cc1
",2.97532,0.922255945905,1.926917753822792
"COc1c(Cl)ccnc1C(F)(F)F
",2.7624,0.708713280687,2.4855293427690075
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(=O)Cl
",3.2292,0.6851983193619999,3.582760799104173
"C[C@@H](Cc1cccs1)N(C)C(=O)c1ccc(CN2CCCC2=O)cc1
",3.5737,0.7743715807520001,2.6987857263809403
"O=C([O-])C1CCC(C[NH2+][C@H]2CCC[C@H](C3CC3)C2)CC1
",1.0749,0.829320334013,4.5665913788494334
"C[C@H]1CCCC[C@@H]1[NH2+]Cc1nncn1C1CC1
",1.2551,0.863694405907,4.406155038139994
"CC[NH+]1C[C@H]2[C@@H](c3c[nH]nc3-c3ccc(F)cc3)N[C@](CO)(CCO)[C@H]2C1
",0.1244,0.509833157441,5.399187932898691
"CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C
",3.9409,0.456172491932,3.477550303853429
"CC[C@@H]1CCCCC[NH+]1CCCOC(=O)NC(N)=O
",0.4189,0.647521052502,4.621522204776415
"Cc1ccc2cccc([N+](=O)[O-])c2n1
",2.45142,0.509577475736,1.9542924200116647
"CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@H]12
",2.8167,0.745291946679,4.130035726838461
"Cn1nccc1CN1C(=O)C[C@@H](Cc2ccc(F)cc2)C1=O
",1.6769999999999998,0.813954597455,2.891275063341848
"C[C@@H]1SCCC[C@H]1[NH2+]CC1CC1
",1.2439,0.709790546721,5.111717597354519
"CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1
",0.4666,0.69745573384,3.8229141340689967
"CC[S@](=O)Cc1ccc(N)c(F)c1
",1.6765,0.762093551288,2.9946834802688453
"Cc1nc(NCCC[NH+]2CCOCC2)cc(-c2ccccn2)n1
",0.56412,0.7778464422679999,3.5996558363222517
"C=CCOc1ccc(-c2nc3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1
",2.8387,0.275373944326,2.460777989176462
"CC(C)OCC(=O)N1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1
",2.7059,0.794619951344,2.34349985235497
"CCc1nn(C)cc1C(=O)N1CCOCC1
",0.4549,0.746514707871,2.378551552271409
"CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)CC1
",4.1746,0.625253748968,2.3647870207591914
"Cc1ccc(NC(=O)COc2ccc(C=O)cc2[N+](=O)[O-])c(Cl)c1
",3.38662,0.480250661943,2.0663719648291803
"C[C@H]1CCC[C@H](NC(=O)N2CCC(CC(=O)N3CCCC3)CC2)C1
",2.9992,0.852923109288,2.9440916650399864
"COc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1OCC#N
",4.14708,0.5677724314429999,2.097398234512296
"Cc1nc(-c2cc(C[NH3+])c(=O)[nH]c2C)cs1
",0.85714,0.8238806128339999,3.2247260977259535
"CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O
",5.3828,0.447479793985,3.773513483270457
"C[C@@H](C(N)=O)[NH+]1CC=C(c2c[nH]c3ccccc23)CC1
",0.7137,0.7687209425120001,4.272681257391942
"C[C@@H](CN(C)c1ncnc2c1c(Br)nn2C)c1ccccc1
",3.3657,0.702255969374,3.0726730782301863
"COc1cc([C@@]2(C[NH2+]C3CC3)CC[C@H]2C)ccc1C
",2.39712,0.864389109888,4.172392161235051
"CNC(=O)NCC(=O)N1CC[C@@H](C)CC[C@H]1C(C)C
",1.5886,0.824328810228,3.137000545082058
"Cc1ccc(NC(=S)N(Cc2ccccn2)C2CC2)c(C)c1
",4.05984,0.830391202555,2.1361893621495347
"C[C@@](O)(CNC(=O)c1ccccn1)CSc1ccccc1
",2.3547,0.804931091449,2.702930537505374
"O=C(C1=C[C@H]2N=CC=C2C=C1)N1CC[C@@]2(CCC[NH+](Cc3cccc(F)c3F)C2)C1
",2.2378,0.817506986798,5.510320115522791
"Cc1ccccc1CC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
",2.55472,0.8783000455399999,2.367825329224557
"COc1nccnc1N1CC[C@@H](NC(=O)c2nn(C)c3ccccc23)C1
",1.3806,0.771684326189,2.8870907142291737
"O=C(CCc1ccccc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
",4.1253,0.665388884094,2.0589365831242024
"COc1cc(/C=C/[N+](=O)[O-])c2c(c1Br)CCCO2
",3.0301,0.628372768533,2.9814766567611457
"C[NH2+]C[C@]1(c2ccc(F)cc2)CCC[C@@H]1C
",2.0767,0.8095835529530001,3.996260981883249
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1nc(-c2ccco2)sc1C
",3.52112,0.8583993183699999,3.8257321584984187
"CSc1ccc(CNC(=O)N2CC[C@@H]([N+]3=CCCC3)C2)cc1
",2.5695,0.682422855731,3.564978591567653
"O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1cccc(Br)n1
",2.5075,0.835533615185,2.8409670874467743
"Cc1ccc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])cc1N
",1.0058200000000002,0.649890552748,3.1754791508397657
"CSCCc1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
",4.0995,0.636962951988,2.094851959099288
"CC(C)C[C@H](NC(=O)C(=O)Nc1cccc([S@@](C)=O)c1)c1ccccc1
",3.2661,0.751759781406,3.0121839190755004
"COc1ccc(S(=O)(=O)C(F)(F)F)cc1N
",1.5709,0.8216275748549999,2.1491777436410158
"COc1cc(C)c(C[NH2+]Cc2cc(C(C)C)no2)cc1OC
",2.38722,0.853400112959,3.2577347064931885
"CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
",2.4649,0.7720520591660001,2.6454969403683464
"COc1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CC[C@@H](C)[C@@H](O)C2)c1
",1.6606,0.7707458261810001,4.11722953704742
"COc1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccc(F)cc2)c1
",4.7233,0.4842574029990001,2.3959858693105005
"CCNC(=O)CNC(=O)c1cccc(OC)c1F
",0.7002,0.8266478934479999,1.9038480790531371
"Cc1ccc(C)c(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)c1
",4.19466,0.521481883835,2.224301630835804
"Cc1cccc(N2CCN(C(=O)C[NH+](C)CCO)CC2)c1
",-0.8493799999999999,0.778405678133,3.478048125510589
"CCC[C@H](NC(=O)CSc1ncn[nH]1)c1ccccc1
",2.5544,0.767281099665,2.629030006894352
"Cc1cc(N2CCC[C@H]2c2cc(CCC(N)=O)nc(C)n2)ncn1
",1.64284,0.904339918882,3.220061893008925
"CO[C@H]1C[NH2+]C[C@@H]1Nc1cc(C)c([N+](=O)[O-])cn1
",-0.32928,0.586007776866,4.478402701757601
"COC(=O)C[C@H](C)[S@](=O)[C@H](C)c1nc(-c2ccccc2C)no1
",2.80632,0.7496299308390001,3.656510749977387
"CCOCc1ccccc1CNC(=O)C[NH+]1CC[C@@H](C)[C@H](O)C1
",0.1249,0.686284679295,4.300142364516693
"CCc1ccc(C2=CCN(C(=O)NC[C@H](C)CC3(C)OCCO3)CC2)cc1
",3.8369,0.7995999561380001,3.262270790999139
"O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCOC[C@H]1C1CC1
",1.3851,0.8973926102230001,3.2806857830435936
"CN(C)c1nnc(S[C@H]2CCC[C@@]([NH3+])(CO)C2)s1
",0.6118,0.8649833339190001,4.530796547911448
"CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)ccc3C)CC2)c1
",3.59544,0.5193873677399999,2.3596758292651216
"COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1
",4.06832,0.304442009213,3.4364736837183187
"CCCCSc1nc2n(n1)[C@@H](c1sccc1C)C(C(=O)OC)=C(C)N2
",4.00212,0.448943869675,3.523920241161936
"CC(=O)Nc1cc(C(=O)NCc2ccncc2)nn1-c1ccccc1
",2.1557,0.7501669140170001,2.089907005407412
"COC(=O)[C@@H](C)Oc1ccc(C[NH+]2CCC(c3n[nH]c(C)n3)CC2)cc1
",1.0159200000000002,0.763267646224,4.001079753730212
"COc1ccc(CCC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc1
",4.0918199999999985,0.806276713772,1.933588299500359
"Cn1c(SCC(=O)N2CCC[C@@H](C(F)(F)F)C2)nnc1C1CC1
",2.5855,0.7831033224959999,2.9479131735635224
"CCc1nn(-c2cccc(C(F)(F)F)c2)c(CC)c1C[NH3+]
",2.7578,0.921508821771,2.967172365371441
"N#Cc1cccc(NC(=O)c2cc(Cl)nc(Cl)n2)c1
",2.90738,0.6759955342589999,2.2554829057886683
"O=C(CNC(=O)N1CCC(c2nc3ccccc3o2)CC1)N1CCCCC1
",2.7293,0.896534511712,2.28505585472994
"CC(C)[C@@H]1C[NH+]2CCCC[C@@H]2CN1C[C@@H]1CCS(=O)(=O)C1
",0.1987,0.829111013373,5.125399219656226
"Cc1ccc(Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1
",4.02952,0.685519292707,1.8193914890548868
"O=[N+]([O-])c1cc2c(cc1-c1ccc(/C=C3\SC(=S)N=C3[O-])o1)OCO2
",2.7149,0.455252897134,3.288399231842948
"O=C(NCc1ccco1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
",3.2802,0.8385118982909999,2.4033836130387307
"Cc1nc2sccn2c1C[NH+]1CCC([C@H](Cc2ccccc2)N(C)C(=O)C2CCOCC2)CC1
",2.99542,0.5587651851959999,4.101780666838879
"CC(C)C[C@H](O)c1ccc(C(F)(F)F)cc1
",3.7849,0.815080521674,2.3887581396742843
"C[C@@H](O)CC[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)C1CC1
",2.7788,0.824979610485,4.097817540062154
"O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1cc(Cl)ccc1Cl
",4.4182,0.6826738341609999,2.7096595995589983
"C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O
",4.2693,0.695781920455,4.021651538694519
"CC(C)N(CCC#N)Cc1cc(N)cc[nH+]1
",1.20698,0.818795633133,3.9419316921315484
"Cc1ccc(CC(=O)NNC(=O)CCSc2ccc(F)cc2)cc1O
",2.71202,0.542821594532,2.161288598814004
"Cn1cc(C#N)cc1C(=O)N[C@H](C#N)c1ccc(F)cc1F
",2.16966,0.945829863751,3.1639525819522705
"O=C1CCCN1C1CC[NH+](Cc2ccc(-c3c(F)cccc3F)o2)CC1
",2.3945,0.908520025526,3.555410412540583
"COc1cccc(NC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4s3)C2)c1
",4.46842,0.69308387168,2.501746192520692
"Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@H](c2ccccc2)C1(C#N)C#N
",4.74838,0.594430732402,3.333908038802509
"CC(C)Cn1cc[nH+]c1CNC(=O)Nc1nc(-c2ccccc2)ns1
",2.7984,0.70668799228,3.3160935438689503
"CON(C)C(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2
",0.354,0.7702406965299999,4.3742119899948575
"CN(C)C(=O)CSc1ccccc1C(=O)OCc1cccc(F)c1
",3.363,0.582493007293,1.995863573220788
"CCc1[nH+]ccn1Cc1noc(-c2cc(OC)c(OC)c(OC)c2)n1
",1.9887,0.6542546142100001,3.3116393185168373
"Nc1c(Br)cc(F)cc1C(F)(F)F
",3.1892,0.5526312485989999,2.3199698199388976
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
",4.4344,0.449086363609,2.5348039943668064
"Cc1nc(C#N)c(N2CCN(C(=O)C[NH+](C)[C@H](C)c3ccc(Cl)cc3)CC2)o1
",1.4326,0.826578991353,3.9950665600733206
"COc1ccc(C2(C(=O)NCC3([NH+]4CCCCC4)CCOCC3)CCCCC2)cc1
",2.6313,0.748615530046,3.579147983787143
"Cc1cc2c(c(C)c1Cl)CN(c1ccc3c(c1)OCCO3)CO2
",4.0845400000000005,0.758121512087,2.638891521225583
"CCNc1nc2c(s1)[C@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2
",2.7863,0.879692285178,3.328633533772252
"CC(C)(C)OC(=O)c1ccc(C(=O)NC[C@@H](O)c2ccsc2)cc1
",3.1668,0.803271726885,2.5702309798044816
"Cc1cccc(OCC(=O)Nc2ccc3sc(NC(=O)C(C)C)nc3c2)c1
",4.21672,0.641307867605,2.054150253335997
"C[C@@H](NC(=O)CSc1nc(-c2ccco2)n[nH]1)c1cc2ccccc2o1
",3.7804,0.487788280823,3.0427046251603467
"C[C@H](SCc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]
",1.7537,0.484160825035,3.612417828014953
"CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CCc2ccccc21
",3.0997,0.858530895511,2.42011468096514
"O=C(OCc1cn2cc(Cl)ccc2n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
",4.5129,0.266586848649,2.4532733138934315
"C[C@H](NC(=O)C[NH+]1CCCC1)c1ccccc1Cl
",1.1959,0.8548534179780001,3.928252433562857
"Cc1cc(C)cc(N(Cc2ccccc2F)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
",3.71754,0.760360062749,3.5890804926644364
"Cc1ccccc1O[C@@H](C)CNC(=O)c1cc(C)n(C)n1
",2.23424,0.919498063763,2.6098663199987424
"CC[C@H]1CC[C@H](Nc2nc(Br)cn3ccnc23)[C@@H]1C
",3.7284,0.90909787602,3.8819550853632334
"CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC[C@@H](C(=O)NCC4CC4)C3)cc2C1
",4.2775,0.783820603876,3.223319222795213
"C[C@@H](C#N)CNC(=O)C(=O)Nc1ccc(N2CCCC2)c(F)c1
",1.64028,0.833561665826,2.6832471708162693
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1nc(C)c(Cl)c1C
",0.02544,0.8566657143709999,4.6199759942340455
"CC[C@@H]([NH2+]CCn1cc(C)cn1)c1cccc(Cl)c1
",2.55962,0.86402396011,3.7834263734182354
"CCNC(=O)NC(=O)COC(=O)Cc1c(F)cccc1Cl
",1.4105,0.812809895257,2.056649288448364
"CC(C)(C)NC(=O)CN(C(=O)c1csnn1)c1cccc2ccccc12
",3.2528,0.754527017803,2.4995057802961167
"CN(CCCNS(=O)(=O)c1cn(C)cn1)c1ccccc1F
",1.364,0.7888411046089999,2.4855937228866303
"COC1CC[NH+](CCNC(=O)c2cnc3c(C)cccn3c2=O)CC1
",-0.57358,0.7919623707960001,3.58795979522323
"Cc1cccc(C(=O)Nc2nc(-c3ccccc3)cs2)c1[N+](=O)[O-]
",4.27902,0.5444980681889999,1.9827932112298363
"CC1=C2C(=O)N=C([C@@H](C)S[C@@H]3N=CCN3C3CC3)N=C2S[C@H]1C
",2.7295,0.779849878389,5.207273799427937
"C[NH2+][C@H](C)c1ccc(N2CC(c3ccccc3)C2)cc1
",2.5446,0.9005247695730001,3.117343562667072
"CN(C)c1ccccc1NC(=O)CC[C@@H]1NC(=O)NC1=O
",0.6793,0.707860472831,2.7218673810067013
"[NH3+]C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(F)cc1F
",2.314,0.895998564616,3.43490813709119
"O=C(NCc1ccccc1Cl)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1
",2.5391,0.735270006318,2.916223653500428
"C[C@H]([NH2+]Cc1ncn(C)n1)c1ccc(SCC(F)(F)F)cc1
",2.2941,0.8278544046070001,4.060980274259961
"CS[C@H]1CCC[C@@H]1N(C)C(=O)c1ccc(Br)cc1O
",3.5108,0.891494588626,3.4261733435505586
"CCC[C@@H]1CN(C(=O)c2cnc(-c3cccs3)s2)CCO1
",3.5127,0.8450957748960001,2.983755014176245
"COc1ccc(CNC(=O)c2ccc(Nc3nn4c(=O)c5ccccc5nc4s3)cc2)cc1
",3.9864,0.38624346236,2.198033833859657
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCc2ccc(C)cc21
",3.14692,0.910380669208,3.622641536114326
"CCc1nc(C)c(C(=O)N[C@@H]2CCN(C)C2=O)s1
",0.97442,0.900276355697,2.964985372892436
"C[C@H](CCc1ccccc1)NC(=O)N1CCC[C@H](CN2CCOCC2)C1
",2.7615,0.844691732352,2.8415716721119395
"C/C(=N/NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1cccc(C(F)(F)F)c1
",3.1602,0.579232224144,2.2487586541457136
"COc1ccc(C2=NC(C(=O)NC3CC3)=CC3=c4ccccc4=[NH+][C@H]23)cc1
",-0.4063,0.810013626504,3.8993254824615216
"COc1cccc(NC2CC[NH+](C[C@@H](O)CN3C[C@H](C)O[C@@H](C)C3)CC2)c1
",0.6245,0.661623072831,4.327189446334083
"CC(C)(C)c1ccc(=O)n(CN2CCO[C@@H](c3ccccc3F)C2)n1
",2.7109,0.854159033079,2.989351889513582
"CCOC(=O)C1(C)CCN(c2cc(C)ccc2[N+](=O)[O-])CC1
",3.07282,0.479584293855,2.387661049494449
"O=C(CNC(=O)c1ccncc1)N/N=C1\C(=O)N(CCc2ccccc2)c2ccccc21
",1.9212,0.5657122918699999,2.260028739914548
"O=C(C[C@H]1CCCO1)N1CCN(C(=O)c2ccccc2O)CC1
",1.2457,0.921104827403,2.4897491375994854
"NC(=O)C1CCN(C(=O)[C@H]2CC(c3ccccc3O)=NO2)CC1
",0.6091,0.867539513935,2.8718658024730743
"CCC(=O)N1CCC([NH2+]CC2(c3ccc(F)cc3)CCC2)CC1
",2.2118,0.889977866333,3.228744033328864
"O=C(C[C@H]1CCS(=O)(=O)C1)NCc1cccc(F)c1
",1.2667,0.91631297683,2.535543306171016
"C[C@H](O)[C@H]1CCC[NH+](Cc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)C1
",0.9208,0.835403573328,4.4033052901032725
"O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1c[nH]c(=S)n1-c1ccccc1
",5.44509,0.449884725334,2.308003444311128
"CCC(=O)Nc1cccc([N-]S(=O)(=O)c2cnn(CC)c2)c1
",2.6456,0.8812998520540001,3.2308391201123547
"CC(C)(C)CNC(=O)NCCc1c[nH]c2ccccc12
",3.0557,0.778462736664,2.0909561800068217
"Cc1noc(C)c1CSc1ncccc1C(=O)N1CCC[C@@H](O)C1
",2.57564,0.854509559479,2.870436327398064
"Cc1nn(CC(=O)Nc2ccccc2Sc2ccccc2)c(=O)c2ccccc12
",4.49482,0.511665691683,2.0645160204223227
"CC[C@@H](C)C(=O)NCC(=O)Nc1ccc(C[NH+]2CCCC2)cc1
",0.9661,0.711447137996,3.681039293597334
"CCc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1
",4.31012,0.716923114215,3.315341500091959
"CCCS(=O)(=O)Nc1cccc(OCC[NH3+])c1
",0.459,0.7613814076109999,2.7030528338863817
"O=[N+]([O-])c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
",-0.5543,0.445920048359,3.4951094820726136
"O=C(COc1ccccc1F)Nc1cccc(-c2cn[nH]c2)c1
",3.2333,0.747998534943,2.0136881082206766
"Cc1ccc(NC(=O)c2cnc(Cc3ccccc3)s2)c(C[NH+](C)C)c1
",2.93912,0.6982023169760001,2.9232330237671964
"CC(=O)Nc1ccc2[nH]c(C)c([C@H](c3ccccn3)N3CCOCC3)c2c1
",3.25132,0.733475145461,2.8797852457751314
"CCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1
",4.29102,0.601987409597,2.173710386964485
"CCOC(=O)c1ccc(CNc2ccc(OC)c(F)c2)o1
",3.2161,0.815916665441,2.004001377928912
"Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C#N)c2)c1
",4.2282199999999985,0.6369241025169999,1.9916803061366102
"CCc1onc(C)c1NC(=O)Cc1cc(Cl)ccc1Cl
",4.03342,0.893368095492,2.4005879632236056
"CC/C(=C\c1c[nH]c2ncccc12)C[NH2+]C(C)C
",2.3281,0.83385532469,3.5595502676208737
"CCN(C(=O)Nc1ccc(C(=O)N(C)C2CCOCC2)cc1)C1CC1
",2.9538,0.883998624158,2.290726401011808
"CCS(=O)(=O)CCN(C)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",2.3989,0.8271087370129999,2.6934988394929764
"Cc1c(C[NH+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cnn1C
",0.01502,0.7258539712890001,4.1559254609421545
"COCCN1CCC[C@@]2(CCN(c3[nH+]c4c(C)cccc4cc3CO)C2)C1=O
",1.91992,0.860389224205,4.337624071116764
"CCOc1ccc(/C=C2\Oc3cc(OC(=O)N(C)C)ccc3C2=O)cc1
",3.7619,0.760192181161,2.3094682671243554
"CC[C@@H](c1ccccc1)N(CC(=O)OC)C(=O)c1ccc(C#N)c(C)n1
",3.0282,0.7389054404269999,2.923269098844557
"COC(=O)[C@@H](NC(=O)c1cc(-c2cccs2)n[nH]1)C(C)C
",2.0656,0.831885683185,2.780312473844896
"O=C(CSc1ccncc1)N1CCc2ccccc2C1
",2.7586,0.808140330024,2.0616190548438493
"Cc1cc([C@H]([NH3+])CCCC(N)=O)ccc1F
",1.07272,0.7831822845899999,3.3791127269474748
"Cc1ccc([C@H](CC(=O)[O-])NC(=O)C(F)(F)F)cc1
",0.85462,0.898593764391,3.0119224759823364
"CO[C@@H](C)c1ncc(C[NH2+]C(C)C)cn1
",0.6558,0.790290570166,4.276466958954044
"COc1cc(C(=O)[O-])cc(-c2cc(F)ccc2OC)c1
",1.8734,0.859836470535,2.3198900611257045
"O=C(Nc1ccc(F)cc1)c1cc2ccccc2oc1=O
",3.1844,0.724020244796,1.709279774278322
"NC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)sc2c1CCCCCC2
",1.6327,0.7712290335590001,4.639324385307831
"COc1cccc(/C=C2\N=C(c3ccc(OC)cc3Br)OC2=O)c1
",3.8108,0.572495512061,2.2696956999176194
"C[C@H]1CCCCN1/N=N\c1nc2c([O-])n(C)c(=O)n(C)c-2n1
",0.5653,0.7687052789579999,4.2754276891401615
"COCC[NH+]1[C@@H](C)CN(Cc2cccn2C)C[C@H]1C
",0.149,0.84051909174,4.710055375638996
"CCc1nc2cc(N)ccc2n1CCC(=O)NC1CC1
",1.8496,0.8211871390950001,2.1714221140727563
"CCCCN(CC)S(=O)(=O)c1sccc1Br
",3.3213,0.789703870305,2.460514128300032
"Cc1cc(F)cc(N[C@@](C)(CO)c2nccs2)c1
",2.9102200000000003,0.886489309443,3.2386966507574275
"CCCC(=O)Cn1ccnc1C#N
",1.12398,0.7010272455869999,2.9138782115472868
"O=C(Nc1ccc(F)cc1)C(=O)N1CCC2(CCCCC2)C1
",2.947,0.803516102474,2.680329724809413
"O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccc(-c3noc(C4CC4)n3)cc2)CC1
",4.436,0.557308843957,2.2205306000539906
"CCc1cnc(C[NH+](C)Cc2cc(C)n(-c3nccs3)c2C)s1
",2.78444,0.739631706224,4.184040240342896
"CC[C@@](C)([C@H](N)c1ccc(Cl)cc1)[NH+]1CCCCC1
",2.5773,0.871026877796,4.3589573281436165
"CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1
",0.3974,0.6666755541430001,3.6899868954778934
"C[C@@H](OC(=O)/C=C/c1ccccc1)c1nccs1
",3.4607,0.609829713994,2.6956578460237
"CNC(=O)[C@H]1CN(CCS(=O)(=O)c2ccccc2)CCN1C(=O)c1cccc(C(F)(F)F)c1
",2.0517,0.683014159129,2.85536660152458
"O=C(NN1CCCCC1)/C(=C/c1c([O-])on[n+]1-c1ccccc1)NC(=O)c1ccccc1
",1.3129,0.452626669698,3.2000753900386165
"C#CC[NH+](CC(=O)[O-])[C@@H](C)Cc1ccco1
",-1.5214,0.6286822841340001,5.093234198666466
"CCOc1cc(C[NH2+][C@H]2CCCC[C@@H]2CC)ccc1O
",2.8231,0.8346072484110001,3.8927355084040887
"CCn1nc(C)c(NC(=O)NCC2([O-])CCC2)c1C
",0.92434,0.861763204329,2.995262518185152
"O=C(c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCc2ccccc2C1
",4.1874,0.422465622243,2.93638569660939
"Cc1ccsc1C(=O)N[C@H]1CCCc2c1cnn2C
",2.59742,0.912976444412,2.939939193931055
"Cc1ccsc1C[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2
",2.37602,0.91143054568,4.915813430385631
"COC(=O)[C@H](NC(=O)c1cccc(OC)n1)c1ccc(C)cc1
",2.04272,0.8586290742749999,2.5195250554316537
"COc1ccc(CNC(=O)c2coc(-c3ccccc3)n2)c(OC)c1OC
",3.2974,0.6770511382690001,2.142271416383476
"Cc1c(Cl)cc(S(=O)(=O)NNC(=O)c2oc3ccccc3c2C)cc1[N+](=O)[O-]
",3.23454,0.470415612317,2.4900018766464687
"CC(=O)c1cc(Cl)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1
",3.1425,0.675809965144,2.0745715083967258
"C[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2Br)C[C@@H]1O
",1.9796,0.890378221813,3.1860023550368113
"CCOc1ccc([C@@H]2CCCN2C(=O)CCCn2c(=O)oc3ccccc32)cc1
",4.1371,0.581063258183,2.646763596836188
"O=C(NCCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC1
",1.6058,0.737162916786,3.3204630063724343
"O=C(NCC1CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1
",2.5958,0.8935265930949999,2.4089654474434887
"Cc1cc(C)cc(C2=CCN(C(=O)CC3CCC3)CC2)c1
",4.10934,0.7864025167890001,2.3303458368598093
"O=C(/C=C\c1ccccc1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21
",2.61,0.467524752806,2.3721483189870116
"Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
",3.00712,0.591273039235,2.0498008514141173
"CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(C)c2C)CC1
",4.24974,0.509893494854,2.8326393050427807
"COc1ccc(C(F)(F)F)cc1NC(=O)C(C)(C(F)(F)F)C(F)(F)F
",4.7834,0.7295657122139999,2.5528314559568606
"Cc1nc(-c2cccs2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)n1
",2.7042200000000003,0.665562815445,5.126374342479624
"CC(C)C1CC[NH+]([C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1
",0.4887,0.879667647881,4.752973808721136
"CCc1nn(C)cc1C[NH2+]C/C=C/c1ccccc1
",1.7593,0.791071456837,3.3567518805874546
"C[C@H]1OCC[C@@H]1[NH2+]C1CCN(C(=O)NC2CCCCC2)CC1
",1.2339,0.833523780793,4.099092690644751
"CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl
",3.3639,0.4759386659130001,2.128849898383999
"C[C@@H](NC[C@@H]1CSc2ccccc21)c1ccco1
",3.8197,0.875420409195,3.306437018158181
"O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(CC(=O)N2CCCCC2)CC1
",1.9527,0.724113227209,2.5336198915519663
"O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",1.6937,0.775143478722,3.119040465800192
"COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cccc(OC)c21
",2.7523,0.548172571697,2.523930801504497
"COc1ccc(F)cc1NC(=O)c1ccc(CS(C)(=O)=O)cc1
",2.6312,0.907262447327,1.7814188938529547
"O=C(Nc1cc(F)c2nc(N3CCCC3)ccc2c1)NC1CCCC1
",4.0382,0.8530149663459999,2.2411180433420803
"COC[C@@H]1CCC[NH+]1Cc1cccc(O)c1
",0.5859,0.796254402497,4.5579611825521456
"CN(C)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
",2.8263,0.8486611456759999,1.8770677690249824
"O=C1C[C@@H](c2ccc(Br)cc2)N=C(NC(=O)c2cccc(Cl)c2)N1
",3.4495,0.7847845646520001,2.792684064954626
"CCc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1
",2.9896,0.33704068894,2.0217999368571498
"COc1ccc(O[C@@H](C)CNC(=O)N[C@H]2CCC[C@@H]2CO)cc1
",1.9227,0.7206418548639999,3.1077158556409525
"Cc1cccc(C[NH+](C)C[C@]2(C(=O)[O-])CCC[C@H](C)C2)n1
",0.35112,0.8703340078039999,4.710011300732424
"O=C(N[C@H]1CC[NH+](CC2CC2)C1)c1ccc(OCC(F)F)nc1
",0.5225,0.783447108126,4.363574409686265
"Cc1csc(C[C@@H](C[NH2+]C(C)C)Cc2cccc(F)c2)n1
",2.96382,0.829081891919,3.6380439534115023
"COc1cccc2cc(-c3cc(=O)oc4c5c(ccc34)OCN([C@H]3CCS(=O)(=O)C3)C5)c(=O)oc12
",2.914,0.392203526156,3.4577065183240707
"CC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)cc1
",3.23684,0.713945073398,2.460432204870786
"C[NH2+]C[C@@H]1CCCO[C@@H]1c1ccc(SC)cc1
",2.0694,0.833868025528,3.9243456189877177
"C[C@@H]1Oc2ccccc2N(CCC(=O)Oc2ccccc2)C1=O
",2.7962,0.639399857496,2.46609529144564
"CN(C)c1cc(CNC(=O)Cc2ccc(F)cc2)cc[nH+]1
",1.5647,0.915714392137,2.9897208042652856
"CC(C)OC(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C)C2
",3.2595,0.813777272733,3.5110551802131624
"CCCOc1ccccc1C[NH2+][C@H]1CCC[C@H](C)C1
",3.1175,0.826359609525,3.7960543171923016
"C[C@H]1CCN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2F)C[C@@H]1O
",2.0939,0.8803858982989999,3.490128554727935
"CCC1(CNC(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)CCC1
",3.7778,0.841799706398,2.236963736039004
"Cc1nc2ccc(NC(=O)N3CC[C@H](c4ccccc4)C3)cc2nc1C
",4.26804,0.723105559068,2.5491337911522507
"CCCn1nc(C)c(NC(=O)COc2c[nH]c(C)cc2=O)c1C
",1.92416,0.8564131519220001,2.5717068059408668
"O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CO2
",2.0833,0.848726430715,2.2069571702425765
"CN(C[C@@H]1CCOC1)C(=O)Nc1ccccc1CN1CCc2ccccc21
",3.7495,0.8521664910879999,2.7552391593396592
"CN(Cc1ccncc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1
",1.7045,0.8439014334720001,4.0151708199643235
"C[C@H](NC(=O)C[C@H]1C=CCC1)c1c(F)cccc1Cl
",4.0126,0.800652567832,3.164703046576125
"Cc1ccc([C@H]([NH2+]C[C@@](C)(O)c2cccs2)C2CC2)cc1
",2.97872,0.8371178341750001,4.018930155650268
"NC(=[NH2+])c1ccc(N2CC[NH+]3CCC[C@@H]3C2)c(F)c1
",-1.8426,0.46098791999,5.0746040141619995
"CCCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4ccncc4)c(=O)c32)c2ccccc21
",2.37842,0.550846452892,3.7314161073568552
"CSCc1ccnc(N2CCCN(c3ncccc3C#N)CC2)c1
",2.92798,0.8460178508570001,2.437684452341667
"C[C@H]1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)C[C@H]1O
",1.9928,0.901496917515,3.1710383008665177
"CC[C@@H](C)NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(OC)c1O)N2
",4.7556,0.613703183288,3.564816822459278
"CCC1(CC)[C@H]([NH2+]C2CCN(c3nc(C)cs3)CC2)C[C@H]1OC
",2.57742,0.864673645552,4.556841155248397
"N#Cc1cccnc1NCCNC(=O)C(=O)Nc1ccc(Cl)cc1F
",1.91258,0.5601257850370001,2.291333653759059
"C=Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
",3.35048,0.8416704075239999,2.8147222466919377
"O=Cc1ccccc1OCC(=O)N[C@H]1CC[NH+](C2CCCC2)C1
",0.5939,0.7695574014450001,4.126543485019658
"CC(=O)N[C@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(C)cc1
",3.56452,0.815593417948,2.4698697197689725
"COc1ccc(NC(C)=O)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
",2.4071,0.644049226647,2.154388124622185
"COC(=O)[C@H](C)CN(C)C(=O)N[C@@H](C)c1c(F)cccc1Cl
",2.9906,0.8357236649590001,3.1019907178330786
"O=Cc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1O
",2.7639,0.842046160895,2.006613372713785
"Cc1ccc(NC(=O)N2CC[NH+](CCC(C)C)CC2)cc1S(C)(=O)=O
",1.1770200000000002,0.829988169167,3.4116419601585424
"O=C(Nc1nc2c(s1)CN(C(=O)Nc1cccs1)CC2)c1cnccn1
",2.8371,0.715864804196,2.6825537809616367
"O=C(COC[C@H]1COc2ccccc2O1)N1CCC[C@@H](COc2ccccc2F)C1
",3.2997,0.6825840962209999,3.0896151756367445
"CCOc1ccc(-n2c(N)c(C(=O)OC(C)(C)C)c3nc4ccccc4nc32)cc1
",4.5099,0.481250554976,2.3284416151557727
"CCOc1ccccc1N[C@@H]1CC(=O)N(c2ccccc2C)C1=O
",3.1377200000000003,0.847006713706,2.4641616667645803
"Cc1nc(C(=O)Nc2ccc(C(=O)N3CCCC[C@H]3C)cc2)ccc1C#N
",3.5286,0.883837582107,2.634746441664264
"CCNC(=O)c1ccc(N[C@H]2c3ccccc3C[C@H]2O)[nH+]n1
",0.7156,0.7892162763439999,4.030972567018377
"CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccccc1
",4.4666,0.562111359219,2.0601639487980083
"Cc1cncc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2C)c1
",3.1867400000000004,0.929588598233,1.9314484148497468
"C=CCNC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc(-c2ccccc2)cc1
",0.9292,0.649802574859,3.934448882574122
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)c1cnc([C@@H]2CCCO2)s1
",4.3293,0.805965472306,3.680182278448916
"C[C@@H](NC[C@H](O)c1ccncc1)c1c(F)cccc1N1CCOCC1
",2.4415,0.8419321180500001,3.0965422042500217
"C[NH2+][C@@H](c1ccc(F)cn1)c1ccc(F)cc1C
",1.95082,0.889837393681,3.5782458815266587
"O=C(CN1CCN(C(=O)Nc2ccccc2OC(F)F)CC1)NC1CC1
",1.7161,0.8081699268629999,2.0963683724984343
"[NH3+]C1CCN(c2cc(-c3cccnc3)nc(-c3ccccc3)n2)CC1
",2.4163,0.799607116029,2.6767007164261223
"COC(=O)c1ccc2c(=O)n(CCCN3CC[NH+](C)CC3)c([S-])nc2c1
",-0.6907,0.441824047079,3.724014104848276
"O=c1[nH]c(CN(CCC(F)(F)F)C2CCCC2)nc2ccccc12
",3.6201,0.881833262988,2.504819681818072
"CCOc1ccccc1NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C
",5.31576,0.417864587808,2.2516129680933155
"C=CCOc1ccccc1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O
",-0.5195,0.680004801234,3.193975994234047
"C[C@@H](Oc1ccc(F)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",1.2385,0.8483863425110001,2.907639041946844
"CCS(=O)(=O)NCCNC(=O)N1C[C@H](C)c2ccccc21
",1.259,0.813013658931,2.9191750733143937
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H]1CCSc2ccc(F)cc21
",3.9507,0.799554453128,2.9009219327741302
"O=C(Nc1ccccc1-c1ccccc1)c1cnc([C@@H]2CCCO2)s1
",4.9139,0.6957153551890001,2.6705133507550443
"CC(C)(C)c1csc(CN2C[C@@H](C3CC3)[NH2+]CC2(C)C)n1
",2.3768,0.930338809647,4.335850335076225
"NC(=O)[C@H]1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
",1.472,0.8440582826180001,2.5765571634198188
"Cc1nn(C)c2c1[nH]c(=S)n2-c1cc(Cl)c(Cl)cc1Cl
",4.69021,0.489395563013,2.915500410776053
"C/C(=N\OC(=O)c1cc(F)ccc1F)c1ccncc1
",2.9408,0.487289286641,2.2548649712156146
"CC[NH+]1CCN([C@@H](C)CNC(=O)[C@H]2CCC(=O)N2)CC1
",-2.0099,0.580121812287,4.518535334893388
"O=C(NCc1ccccc1C[NH+]1CCCCC1)N[C@H]1CC[NH+]2CCCC[C@H]12
",0.2643,0.60316130654,5.257855372907508
"CCC(=O)N1CCC([NH+]2C[C@@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
",1.797,0.857194507777,4.402395246686993
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)NCCc2ccccc2Cl)C1
",3.5033,0.79283263294,2.8317683539187435
"C[C@@H](NC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)c1ccc(F)cc1F
",3.2398,0.75384438884,2.816937834516933
"[NH3+]C[C@H](Sc1ccncc1)c1cccc(Br)c1
",2.9194,0.874585859172,3.3649844094318144
"C[S@](=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2c2c(F)cccc2F)cc1
",3.1221,0.8896776179610001,3.3265661559320647
"Cc1ccc(N)c(S(=O)(=O)NCc2ccc(Cl)cc2)c1C
",3.0175400000000003,0.839955451555,1.9839083977601053
"C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2ccc(Br)cn2)C1=O
",2.9868,0.8628041598780001,2.677058499343765
"O=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1
",2.5912,0.8172658243359999,2.1183124419990684
"CN(C)C(=O)c1cccc(NC(=O)CNC(=O)c2cc3ccccc3[nH]2)c1
",2.2382,0.6495468071880001,2.027418067101181
"Cc1noc(C)c1CCCNc1cnn(C)c(=O)c1Cl
",2.08324,0.858935172255,2.5642218093774503
"C[C@@](O)(CNC(=O)NCc1ccc(-n2cncn2)cc1)c1ccsc1
",2.0357,0.632389588361,3.04446007632677
"COC(=O)c1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1N1CCOCC1
",3.64162,0.6650075240860001,2.228208511264816
"CCOc1cc2c(cc1CNC(=O)CCC1=C(C)[C@@H](C#N)C(=O)N=C1C)O[C@H](C)C2
",3.26248,0.732608122464,3.8243305244445627
"Cc1cccc([C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c1
",1.70082,0.916077782792,2.899628445410942
"C=CC[NH+](CC(=O)[O-])[C@@H](C)c1cc(F)ccc1F
",-0.1534,0.7412065158910001,4.715882355603755
"C=CCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
",3.5237,0.561087350589,3.109489428699911
"C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1C1CC1
",4.14322,0.53240764781,2.3193758579509822
"COC(=O)c1cccc2c1CCCN2C(=O)COc1ccccc1[N+](=O)[O-]
",2.7396,0.453479119606,2.2322737351173725
"Cc1nccc(-c2sc(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)nc2C)n1
",3.7449,0.619085679126,2.7698718349359925
"Cc1nc(C2(NC(=O)[C@@H](C)Oc3ccccc3)CCCCCC2)no1
",3.51122,0.821562142437,2.875242768634463
"Cc1ccc2cc(C(=O)N[C@H](C)c3cccc(C#N)c3)c(C)nc2c1
",4.21432,0.751235951501,2.5566259554476503
"CC[C@H](Cc1ccc(C)cc1)NC(=O)CCc1c(C)nc2cc(C)nn2c1C
",4.03308,0.650759559106,2.8165597280080568
"CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cccs3)C[C@H]21
",4.0289,0.737774801921,3.6533084259973063
"O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
",2.7766,0.6489010244619999,3.5067700783387723
"Cc1cscc1CN[C@@H](Cc1cccs1)c1cccs1
",5.25312,0.630165644556,3.1508178232860238
"CC[NH+]1CC[C@H](NCc2cnc(OCC(C)C)c(Cl)c2)[C@H](C)C1
",2.1726,0.801282483763,4.540447357120242
"CCCN(CCC)C(=O)c1cc(C(F)(F)F)ccc1F
",4.1067,0.719523376168,2.0850725443029035
"O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)N(Cc1ccco1)CC(F)(F)F
",1.9406,0.583096874908,2.9110811004300374
"CCc1ccc(N2C(=O)N(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",2.8568,0.772109758159,3.004593638410221
"COc1ccc(S(=O)(=O)N[C@@H](C)c2ccncc2)cc1C(N)=O
",1.2286,0.834330398601,2.5122626241129726
"Nc1cc(C(=O)[O-])[nH+]c2ccc(F)cc12
",-0.2613,0.721305028239,4.098019422743879
"CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(C)=O
",2.905,0.636599983129,2.0953583128739552
"CC1(C)CSC[C@@H](Nc2cc(S(C)(=O)=O)ccc2F)C1
",3.1728,0.8575008294850001,3.2241804047723357
"Cc1ccc(NCC[NH2+]C(C)(C)C)cc1C
",2.07724,0.7520329202439999,3.074893734740104
"N#C/C(C(=O)Nc1ccc(F)cc1)=C1/C(=O)N(Cc2ccccc2Cl)c2ccccc21
",4.9417800000000005,0.4493349920750001,2.2937463609450544
"COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@H](C)C1)=Nc1ccc(C)cc1O2
",4.9058,0.5134582402560001,3.1092528260163785
"Cc1ncccc1OCCOCCS(N)(=O)=O
",0.07392,0.7197420394580001,2.3556498878962024
"Cc1ccc(N2C[C@H](c3nc(-c4ccc(N5CCCCC5)cc4)no3)CC2=O)cc1
",4.55582,0.612181471867,2.6671118938673395
"CCC[C@@H]1CN(C(=O)Cc2ccc(NC(C)=O)cc2)CCO1
",2.215,0.909608225277,2.4826482643344026
"CCc1ccc(NC(=O)C[C@@H]2Cn3ncnc3NC2=O)cc1
",1.4376,0.902777948842,3.248630823710512
"O=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccoc1
",1.1256,0.818800677652,2.194119534681855
"C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1
",3.677,0.649152801846,2.770057743505271
"CCNC(=O)c1cc(NC(=O)c2c(C)nn(CC)c2Cl)nc2ccccc12
",3.41502,0.68958615367,2.337732115684176
"O=C(NCc1nnc2n1CCCCC2)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1
",0.032,0.763863495202,3.91836807121892
"COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1
",3.1707,0.7552929562559999,2.4664199215212257
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCN1C[C@H](C)OC[C@@H]1C
",-0.6422,0.7381755041570001,5.132578745799282
"CCc1cc(C[NH+](CC2CC[NH2+]CC2)C(C)C)n(C)n1
",-0.2508,0.766114706682,5.251288371805302
"C[C@@H]1C[C@@H]([NH3+])CN([C@H]2CSCC(C)(C)C2)C1
",1.4704,0.763454009579,4.904498673131105
"C[NH+](CCn1cnnc1)Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]
",-0.3718,0.6002543771159999,4.676025205940388
"CCCOC[C@H]([NH2+]C)[C@H]1CC[C@H](CC)C1
",1.8011,0.647099736418,4.425957941961316
"O=C1N[C@@H](CC(=O)N2CCC[C@H](C3=NN=C[C@@H]3c3ccc(F)c(F)c3)C2)c2ccccc21
",3.6022,0.775383563457,4.003365877545691
"CN1C(=O)[C@H](c2ccccc2)c2cc(Cl)ccc21
",3.4483,0.75010946927,2.448706732205391
"COc1ccccc1C[NH+](C)[C@H]1CCC[C@@H]1SC
",1.994,0.8802420398720001,4.358548264663212
"O=c1ccccn1CCCCNc1nnc(C(F)F)s1
",2.5297,0.7970004623479999,2.5887384674562157
"Cc1cc(C(F)F)n2ncc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)c2n1
",3.59262,0.670554180995,2.8077992816069703
"NC(=O)c1cccc(OCCC(=O)NCc2cc(=O)[nH]c3ccccc23)c1
",1.7123,0.595822306556,2.10210678101884
"c1ccc([C@@H](c2ccncc2)c2ccccn2)cc1
",3.6568,0.6857670618330001,2.409780354524848
"C[C@H](NC(=O)Cc1cccs1)c1ccc2c(c1)CCC(=O)N2
",3.0527,0.9005446936820001,2.6804066478863358
"COc1cc(Br)c(C[NH2+][C@@H](C)c2ccc(F)cc2)cc1OC
",3.43,0.8294349854620001,3.3023131872486133
"CCN1CCO[C@@H](C(=O)N2CCC(OC3CCCCC3)CC2)C1
",2.0474,0.797279720372,2.957632281321436
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)c1
",3.14774,0.8244501888920001,2.1133910279252
"COc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3c2-c2ccc(OC)cc2)cc1
",4.2479,0.400291054554,2.4278806266793196
"C[C@H](NC(=O)c1ccc(-n2cncn2)cc1)c1ccc(-n2cccn2)cc1
",2.944,0.589492439177,2.6145166666424817
"CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCC1
",1.1823,0.7421539672990001,2.9466253014447736
"Cc1ccc(NC(=O)[C@@H]2CCCCC[C@H]2[NH3+])c(C)c1
",2.4327400000000003,0.78917411951,3.236444410872206
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnnn1C(C)(C)C
",2.76402,0.489643281293,2.8312900131809613
"COC(=O)C[C@H]1C(=O)NCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C
",2.53232,0.7603477162119999,2.9804220309021225
"Cc1ccc(C(=CN(C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
",5.21214,0.589435698861,2.3599680671011805
"COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1OC
",4.9786,0.626707105193,1.8550395352015627
"CCC1CCC(CNc2nc(COC)ns2)CC1
",3.3128,0.8451499708519999,2.6243299230333346
"CCc1ccccc1NC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc2c(c1)NC(=O)CO2
",2.2315,0.7328883893089999,3.703050735579416
"CNC(=O)[C@@H]1CCC[NH+](Cc2ccc(OCCN3CCOCC3)c(Cl)c2)C1
",0.5919,0.721439089711,3.9907974032841818
"CN1C(=O)C[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)[C@H]1c1cccc(F)c1
",2.7426,0.820417033071,3.3649364725309434
"O=C(Cc1c[nH]c2ccccc12)NC1(c2cccc(F)c2)CCOCC1
",3.6716,0.732340541575,2.428382121042608
"COC(=O)C(C)(C)C[NH2+][C@@H]1CCCCC[C@H]1C
",1.7178,0.607016998322,4.213833804094536
"Cc1ccnc(NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
",2.49542,0.740178708399,1.9938609564057863
"O=C(CCc1ccsc1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
",4.5026,0.611682050085,2.8382913133330074
"CN(Cc1ccc(F)c(F)c1)C(=O)Nc1ccc(F)cc1Br
",4.5303,0.805698033245,2.036344895648295
"CCCCNC(=O)C1CCN(c2cc(-c3nc(C)no3)cc[nH+]2)CC1
",1.99182,0.814364374787,3.222099313099718
"[NH3+][C@H]1C=C[C@H](C(=O)N2CCCc3c(C(=O)[O-])cccc32)C1
",-0.4841,0.7736319268140001,4.397430025272172
"CC[NH2+][C@H](C)c1cc(F)c(C)cc1N1C[C@@H](C)O[C@H](C)C1
",2.39202,0.924310134784,4.244397940408539
"CCCN1CCO[C@@H](c2nc(N)nc(C(C)C)n2)C1
",1.3605,0.895023756333,3.1579279215556326
"CC(C)Cn1ccc2cc(NC(=O)Cn3ncc(=O)c4ccccc43)ccc21
",3.6459,0.5644697037699999,2.3411713908165095
"Cc1nccn1-c1ccc(CNC(=O)C2(NC(N)=O)CCCCC2)cc1F
",2.30722,0.750488892446,2.6513075407853894
"Cc1cc(C(=O)NNC(=S)NCCc2ccc(Cl)cc2)c(C)o1
",2.90144,0.578733681039,2.1626940998969104
"Cc1csc(CSCC(=O)N(C)[C@H]2CCCc3ccccc32)n1
",4.22072,0.780100098484,2.9349680187183664
"CCNS(=O)(=O)c1ccc(/C=C/C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1
",0.1798,0.617783277177,3.863732170805205
"CCCc1cc(=O)[nH]c(SCC(=O)N[C@@H]2ON=C[C@@H]2c2ccc(C)cc2)n1
",2.36502,0.5629250261,3.8051879588824296
"Cc1c(N[C@H](CO)c2ccccc2F)cc(C#N)cc1[N+](=O)[O-]
",3.0595,0.644682390202,2.9217703164206643
"C[C@@H]1CCC[C@@H](C)[NH+]1Cc1nc(-c2cccnc2OC2CCCCC2)no1
",3.1889,0.861530720958,4.169986744906532
"Cc1ccccc1[C@@H]1CN(C(=O)C(C)(C)C#N)[C@@H](C)CO1
",2.8332,0.833907886589,3.48033296907235
"C[NH+](C)[C@@H](CNC(=O)NOCc1ccccc1)c1ccco1
",0.8962,0.675870000751,3.6230352193149065
"N#Cc1ccc(Oc2ccnc(-c3ccccc3)n2)c(Cl)c1
",4.46098,0.685430319088,2.0921433091098347
"CCC[NH2+]CC(C)(C)COc1cccc(C)c1C
",2.68184,0.736724963258,3.2985457242650713
"CC(=O)c1cccc(/C=C/c2ccccc2)c1
",4.0596,0.544357597629,1.6560760009928313
"CCN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C)c(Cl)c1
",2.74312,0.823049543752,3.720755012908732
"O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1
",2.3592,0.651675273522,1.8050313706069725
"C[C@H](NC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O)[C@@H]1CCCO1
",2.1878,0.877987944782,3.3011700540716986
"CC[C@H](C)N(Cc1ccccc1)C(=O)Nc1cn[nH]c1
",3.2423,0.8633808346490001,2.6838520646913637
"Cn1cc(Br)cc1C(=O)N1CCC[C@@H]1c1ccc(F)cc1
",3.904,0.7790220848810001,2.6199386079095457
"Cc1cc(C)cc(CSCc2ccccc2/C(N)=N/O)c1
",3.83134,0.3698008579,2.272135667368284
"Cc1nc(C)c(C(=O)N2CCC[C@@H](c3nccnc3Oc3cccnc3)C2)o1
",3.28854,0.6746035317739999,3.2137618976333044
"Cc1cccc(NC(=O)/C(C#N)=C2\N=C(N)c3ccccc32)c1
",2.5873,0.657818341118,2.42809338244129
"CC[C@](C)(O)C[NH2+][C@H](C)c1ccc(C)c(F)c1
",1.91952,0.815132611653,4.068745242221628
"COC(=O)NCC(=O)NCc1cn(-c2ccccc2)nn1
",0.2395,0.8412629696709999,2.1228828512014
"COc1ccc(O[C@@H](C)C(=O)[C@H](C#N)c2nc(C(C)C)cs2)cc1
",3.91888,0.73565131204,3.2312510447906693
"C=C(C)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1
",4.6197,0.430482052905,2.1012897805239525
"CN(c1nc(N2CCOCC2)nc(N2CCOCC2)n1)n1cccc1
",0.2458,0.7996156354459999,2.853463710189116
"Cc1nc([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)N(C)C
",2.75852,0.767247265214,2.8677782488508416
"COc1cc(N)ccc1S(=O)(=O)N(CC#N)CC#N
",0.31526,0.6260825439109999,2.683580165243974
"COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccs4)cc3n2)cc1Cl
",4.70472,0.516437170921,2.3195363514484133
"Cn1cc(CCC[NH+]2CCC[C@@H]3CCC[C@@H]32)cn1
",1.2001,0.860089607667,4.802230566379253
"COc1ccc(-c2nc(CC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cs2)cc1OC
",3.5234,0.788781153117,3.1984504215686536
"O=C(NCc1ccc(-c2nc3ccccc3s2)o1)C1CCN(C(=O)c2cccs2)CC1
",4.7864,0.452695399192,2.370075808420657
"Cc1ccc(CCC(=O)N2C[C@@H](C)CC[C@@H]2C)cc1
",3.57462,0.79241138943,2.6294081264019606
"Cn1nnnc1SCC(=O)N1CCC([C@H](O)c2ccccc2)CC1
",1.2744,0.829815718736,2.7396342026685745
"Cc1cc(N)cc(S(=O)(=O)/N=c2/cccc(C)[nH]2)c1
",1.50334,0.8231598851369999,3.0802803044712626
"CN1N=C(C(C)(C)C)[C@H]2[C@H](c3ncc[nH]3)CC(=O)N[C@@H]21
",1.3030000000000002,0.820327068185,4.612002496670715
"CC1(C)CC2(C[C@H](c3ccc4c(c3)OCO4)[C@H]1NC(=O)c1ccccc1)OCCO2
",3.8606,0.807342404441,3.983438363508117
"COC(=O)CC1(CS(=O)(=O)N(C)[C@@H]2CCc3ccccc3C2)CC1
",2.1488,0.739453452966,3.186271539245041
"Cc1cccn2cc(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH+]c12
",2.80772,0.675080146745,3.0544175032211967
"CC[C@H]([NH3+])CNC(=O)c1ccc(C)cc1F
",0.8844200000000001,0.797088335431,3.1624687197918413
"NC(=S)c1nccn1-c1nccn(C2CC2)c1=O
",0.3981,0.826525579297,3.0449640413765313
"[NH3+][C@H]1CCCCC[C@H]1C(=O)N[C@H](c1ccccc1)C1CC1
",2.4447,0.820865585847,3.581182839193964
"O=C([C@@H]1COC2(CCCCC2)N1C(=O)c1cc(F)cc(F)c1)N1CCOCC1
",2.325,0.773678286055,3.552573109578302
"CCCC[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",4.1188,0.7218977059559999,3.22138556128003
"Cc1ccc(C)c(Cn2cccc(C(=O)Nc3nc(C)cs3)c2=O)c1
",3.53066,0.762107560079,2.2078215658469715
"O=C(NCc1nnc2n1CCC2)N1CCN(c2ccc(O)cc2)CC1
",0.9617,0.8802655249410001,2.3140265786423964
"CC(C)Cn1nnnc1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",2.1072,0.461483526997,2.320520216577432
"COCCn1c(SCc2nc(C(C)(C)C)no2)nc2sc(C)c(C)c2c1=O
",3.69404,0.441643781345,2.673289787201845
"Cc1cccc(N2NC(=O)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)c1
",2.60002,0.388735988948,2.6504059763296706
"Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2F)cc1
",4.37492,0.419347535946,2.3146776016144965
"CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(N(C)C)cc4)cc3[n+](-c3ccccc3)c2c1
",6.9923,0.14565095447100002,2.9884911331319417
"Cc1cc(C(=O)CN2C(=O)CC(C)CC2=O)c(C)s1
",2.3327400000000003,0.630851530135,2.523863423162526
"CC(C)(C)n1cc(CNCCc2nnc3n2CCC3)cn1
",1.5081,0.855377847458,2.757685158893709
"O=C(CSc1ncn[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
",4.0033,0.754966782703,3.6289951498130346
"O=C(CNc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",3.2842,0.7135718067300001,1.8749800092141804
"Oc1ccccc1Oc1ccncc1Cl
",3.2329,0.833413065902,1.987730256549893
"COc1ccc2c(c1)C=C(C(=O)NCCc1cn3ccccc3n1)CO2
",2.4776,0.767915737129,2.5342614732693285
"CCS(=O)(=O)c1ccc(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
",4.0386,0.592869243781,2.2317242357010207
"C[NH+](CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)Cc1ccsc1
",1.6401,0.816873766741,3.3383479449984033
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc2nncn2c1
",0.9638,0.768932478518,2.811305926819987
"O=C(NCc1ccccc1)c1cc(=O)n2c(nc3ccccc32)s1
",2.8392,0.6216568049660001,2.08726994684716
"O=C1NC2=C(C(=O)N(CC[NH+]3CCCC3)C2)[C@H](c2ccc(F)c(F)c2)N1
",0.0937,0.7293388702339999,4.231906364956823
"CC(C)(CNC(=O)CCc1nc(-c2ccncc2)no1)c1cccs1
",3.2197,0.692038910748,2.606762774638181
"CC(=O)c1ccc(NC(=O)N[C@H](C)[C@@H]2CCCO2)cc1C
",2.88662,0.8311479817899999,2.9113184081341945
"N#C/C(=C/c1cccc(OCC(=O)[O-])c1)c1nc2ccccc2[nH]1
",1.75578,0.7275122667470001,2.693944509675637
"Cc1cc(=O)oc2cc(OC(=O)[C@H]3Cc4ccccc4C(=O)O3)ccc12
",2.78852,0.399030462813,2.828063537513996
"C#Cc1cc(F)c(NC(=O)NCC2CCC(C(N)=O)CC2)c(F)c1
",2.3593,0.738767772705,2.571102034759249
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)CC1
",3.3945,0.7040087804090001,2.5950563796756487
"COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1O
",4.5816,0.500071102054,2.2294861048482773
"CCOc1ccc(S(=O)(=O)N(C)CC(=O)NN)cc1Cl
",0.3491,0.457047165331,2.13710273298215
"S=c1n(C[NH+]2CCCCCCC2)nc(-c2cccnc2)n1C1CC1
",2.61749,0.8643323347030001,3.6369888479460615
"O=C(NC[C@H]1CC=CCC1)C(=O)Nc1cccnc1Br
",2.2551,0.505632665956,3.0491524695496617
"OC1(CNc2nc3ccccn3n2)CCCCC1
",1.8364,0.872898735298,2.6553927844824816
"Cc1nc(-c2cccc(C(=O)N3CCN([C@@H]4CCC[NH+](C)C4)CC3)c2)n[nH]1
",0.21502,0.83200412507,3.9319512494380273
"C[C@@H]1CN(C(=O)c2ccon2)CC[C@H]1[NH3+]
",-0.2329,0.718603098196,4.12748013083334
"COc1ccc([C@@H](C)[NH2+]Cc2nc(C)sc2C)c(OC)c1
",2.60174,0.889705674673,3.6346559751711567
"O=C1NCCN(Cc2ccoc2)[C@H]1CC(=O)N1CCOCC1
",-0.1711,0.862656778156,3.0160175338753468
"O=c1[nH]cnc(Oc2ccccc2)c1[N+](=O)[O-]
",1.4704,0.64519839435,2.2674723510713246
"COc1ccc(Cl)cc1N1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21
",3.8461,0.634590651415,3.31570511070168
"CCC(C)(C)C(=O)N1CCCCC[C@@H]1CC(C)=O
",3.1729,0.760392249771,2.869593496911273
"O=S(=O)(/N=C(\[O-])CCc1cccc(Cl)c1)c1ccc(Cl)cc1
",3.0737,0.6026882193,2.492643912041739
"Cc1cnc(CN2CCN(c3cccc(C)c3C)CC2)o1
",2.92206,0.8602231215170001,2.1926628512013995
"O=C(NCC(F)(F)F)c1ccccn1
",1.3737,0.798539568865,1.964051435894568
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NCCc1nc2ccccc2[nH]1
",1.1089,0.644540814013,3.6972834868323416
"CCc1c(C(N)=O)cnn1-c1ccc(NC(=O)c2ccc(Br)cc2)cc1
",3.5484,0.654607894776,2.072685759221299
"CCOc1c(Cl)cc(C(=O)N(CC)c2ccccc2C)cc1OC
",4.72242,0.7247833539849999,2.055534202591417
"C[C@H](Sc1cc(Br)ccc1N)C(=O)Nc1ccccc1
",4.1506,0.617916597832,2.367750184992115
"COc1ccc2nc(N3CCC[C@H](C(=O)NCCc4c[nH]c5ccccc45)C3)sc2c1
",4.3615,0.453106428266,2.7325807390187986
"CC(=O)N1CCC[NH+](C[C@@H]2CCOc3ccccc3C2)CC1
",0.7649,0.889957568191,4.129387642567829
"O=C(CCn1cccn1)Nc1cccc(CC[NH+]2CCCC2)c1
",1.1331,0.815437200938,3.343339094240803
"Cc1ccc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1
",2.96972,0.572818343895,2.204811076723136
"O=C(Cc1ccc(F)cc1)NNC(=O)C1CCC(c2ccccc2)CC1
",3.4896,0.807636435872,1.9487931817713535
"Cc1ccc2c(c1)/C(=N\OC(=O)CCl)C(=O)N2Cc1cccc(C(F)(F)F)c1
",4.04672,0.418123019662,2.5678447074998267
"CC[NH2+][C@@H](C)CCc1nc(-c2cc(F)cc(Br)c2)no1
",2.5426,0.875462329541,3.741251558618489
"CCn1c(C)cc(CNc2cc(F)cc(F)c2F)c1C
",4.15424,0.80118608574,2.3923465646222084
"O=C(CSC1CCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1
",2.0316,0.640589707539,2.1836772033406024
"C[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCN(c2ccccc2F)C1=O
",3.0651,0.882542596572,2.9371874754506333
"COc1ccccc1C(=O)NC[C@H]1Cc2cccc(F)c2O1
",2.5678,0.941826413856,2.4821385160182032
"CC(=O)c1ccc(N2CCN(Cc3oc(CO)cc(=O)c3[O-])CC2)cc1
",0.7305,0.801504777028,2.733839605375147
"Cc1cc(C)c(C[C@H](O)[C@]2(C)CCCO2)c(C)c1
",3.08436,0.8795466028560001,3.506835436451478
"CC(=O)Nc1ccc(N[C@@H]2CCO[C@]3(CCSC3)C2)cc1
",3.1116,0.889138582544,3.8198265623252863
"Cc1cc(C)n(C(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)n1
",3.53194,0.63199752173,2.528162181771353
"O=C(NCc1ccco1)c1cccc(Cn2cnc(C3CCC3)cc2=O)c1
",3.0821,0.721169691672,2.3629875002995604
"Cc1ccccc1C(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)N2CCOCC2)c1
",4.38242,0.540714764864,2.1959296283940706
"CC[C@@H](C1=NN2C(=N)/C(=C\c3ccc(N(C)C)cc3)C(=O)N=C2S1)c1ccccc1
",4.56557,0.6919332013130001,3.2510496828430693
"COc1ccccc1NC(=O)/C=c1\s/c(=C\c2cccc(OC)c2OC(C)C)c(=O)n1C
",2.4992,0.59289988497,2.6279831771409667
"CC(C)[C@@H](NC(=O)Cn1c(C2CCCCC2)nc2ccccc21)C(N)=O
",2.7101,0.829817797843,2.66961222318597
"CN(C)C(=O)c1cccc(NC(=O)C[NH2+]C2CCCCC2)c1
",1.223,0.869207059259,2.971523357186756
"Cc1ccccc1Cn1c(=O)c2c(nc3n(CCO)c(C)cn23)n(C)c1=O
",0.80684,0.58761094987,2.598704423376484
"O=C(CC[C@H]1CCOC1=O)Nc1c[nH+]c2n1CCCC2
",0.9203,0.844644807985,4.116651227053501
"CC(=O)Nc1cccc(NC(=O)NCCc2cnn(-c3ccccc3)c2)c1
",3.1949,0.619055849512,2.016162648228555
"CC(C)[C@@H](C)N(C(=O)[C@H]1SCCc2sccc21)C1CC1
",4.114,0.8023120617530001,3.848590259968313
"CC(=O)Nc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cc1
",4.6046,0.6046296652790001,2.0743923733003893
"C=CCNC(=O)CSCc1ncoc1C(C)C
",2.3334,0.7596775747210001,3.049189004099148
"Cc1ccc(-n2nnnc2SCC(=O)N[C@H](C)c2ccco2)cc1
",2.53322,0.691164931288,2.6292663096919853
"CC[C@@H](NC(=O)Nc1cc(C#N)ccc1Cl)c1noc(C)n1
",3.1759,0.8873326552230001,3.0286814091906034
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCN(c3cccc(Cl)c3)CC1)[C@@H]2Br
",4.5784,0.61904918777,4.216821924684057
"CSc1cccc(NC(=O)C(=O)NCCc2ccsc2)c1
",2.7674,0.654013849144,2.155986697355246
"C[C@H](NC(=O)N1CCC[C@@H](C)[C@@H]1C)c1ccc(-c2cncnc2)cc1
",4.0346,0.885698423054,3.226416424602576
"COC(=O)[C@@H]1[NH+]=c2ccccc2=C1NC(=O)c1c(F)cccc1F
",-1.2416,0.7296015970890001,3.715684210156219
"CCOCc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1
",3.9524,0.891541648461,2.004105044792693
"COc1ccc(C[NH2+][C@@H](C)[C@H]2CN(C)CCO2)c(OC(F)F)c1
",1.0791,0.823057596265,4.0871225679702885
"CC[NH+](C)C[C@@H]1CCN(Cc2ccc(C)c(F)c2)C1
",1.49062,0.8556770112980001,3.7843941931653844
"Cc1ccc2cccc(C(=O)Nc3cc(C(N)=O)ccc3Cl)c2n1
",3.54782,0.74666103744,1.9638686248855404
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)NCc2cccc(C#N)c2)CC1
",1.56808,0.924088803097,2.8660989729818813
"[NH3+]C[C@]1([C@@H](O)c2ccc3c(c2)OCCO3)CCOC1
",0.1398,0.837032413766,3.968378512996496
"C[NH2+][C@H](CSC[C@@H](O)CO)C12CC3CC(CC(C3)C1)C2
",0.851,0.663522458248,5.484829198618332
"Cc1cc([C@@H]([NH2+]CCS(=O)(=O)N2CCOCC2)C(C)C)c(C)s1
",1.28744,0.804988731104,3.902592294442643
"CCOCc1ccccc1CNS(=O)(=O)c1ccccc1F
",2.8407,0.846250548581,1.9643898584274504
"Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)[C@@H]1CC(=O)c3ccccc31)C2
",3.03782,0.567708090397,3.4107846721702253
"O=C(Nc1cc(Cl)ccc1Cl)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
",5.0542,0.560095100542,2.2597300247107186
"CCCNc1nsnc1Cc1nccs1
",2.4073,0.8718133551270001,3.0776694824402817
"Cc1cccc(CN(Cc2ccccn2)Cc2ccnn2C)c1
",3.3259199999999995,0.687717031208,2.2349889118946145
"CCOc1ccc(S(=O)(=O)Nc2ccc3c(C)n[nH]c3c2)cc1
",3.07082,0.7433769570700001,2.127352790725311
"COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2)c1
",3.0269,0.8043908417460001,2.1631375846879752
"CC[C@@H](NC(=O)N1CCO[C@H](C#N)C1)c1ccncc1
",1.46668,0.913872955316,3.455165467918257
"CCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N=C2S1
",6.30055,0.388601870271,2.8884574333579867
"N#Cc1ccccc1N1CCCN(Cc2cccn2Cc2cccs2)CC1
",4.1818800000000005,0.643713617866,2.404400192607252
"CCOCC(=O)N1CCOC[C@H]1C1CC1
",0.6603,0.700734327385,2.9368482776353635
"C[NH2+][C@@H]1COC[C@H]1C(=O)N(C)CCS(C)(=O)=O
",-2.3024,0.6423102677170001,4.494591396067781
"C[C@H]1CC(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)C[C@@H](C)O1
",4.081,0.838765159112,2.827620454587201
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",2.6218,0.69866177331,3.0119719953107147
"CCOCCn1/c(=N/C(=O)CC)sc2cc(Cl)ccc21
",3.23,0.783124837327,2.439226509677152
"C=CCOc1ccc(C(=O)N2CCC[C@H]2[C@H]2CCC[NH+]2C)cc1OC
",1.5417,0.803061598851,4.1240567279611895
"C=CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1
",3.632,0.634397436195,2.1172369798141943
"COc1ccccc1OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1
",0.9957,0.83400106027,4.225143634500353
"Cc1cc(C)n2nc(C(=O)N/N=C\c3ccccc3C)nc2n1
",1.81346,0.594640832711,2.4256735007844856
"O=C(/C=C/c1nccs1)Nc1ccc(Sc2nncs2)cc1
",3.7977,0.690270153325,2.7293093926897156
"Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(CO)o1)C2
",1.6399400000000002,0.881913761438,4.109781784624455
"Cc1cc(N2CCCC2)nc2sc3c(=O)n(CC(=O)[O-])cnc3c12
",0.66472,0.7063449209739999,2.929126921637078
"C[NH+](Cc1cc(C#N)cs1)CC1CCCC1
",1.82468,0.8528000645780001,4.237729807137256
"C[NH+](C)C[C@@]1(O)CCN(C(=O)Cn2c(C3CC3)nc3ccccc32)C1
",0.0216,0.827492370172,3.649920241161935
"CC(C)(C)OC(=O)N1CCCc2cc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)ccc21
",3.8803,0.827678618363,4.18177165474607
"COC(=O)[C@@H]1CCCCN1Cc1ccn(-c2ccc(F)cc2)n1
",2.5389,0.811765068605,2.6492631236134727
"CCN(Cc1ccccn1)[C@@H](C[NH3+])[C@@H]1CCOC1
",0.5505,0.817605790344,3.888766157378903
"N#C[C@@H](C(=O)C1(c2ccccc2)CC1)c1ccc(F)cn1
",3.12878,0.852758101399,3.05096703033458
"CCOc1ccccc1NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12
",5.05906,0.490550500189,2.4205801185193483
"CCCNC(=O)c1ccc(Oc2ccc(C)cc2)cc1
",3.92712,0.862869413456,1.4806963621930578
"COc1ccccc1-c1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)o1
",3.86774,0.471197504736,2.407996731068792
"CCNC(=O)c1cccc(NC(=O)N[C@H](C)c2cn(C)nc2C)c1
",2.36092,0.787315985562,2.58019181896532
"CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1
",4.7244,0.710999597372,1.8051366973552463
"CCC(=O)c1cccc(NC(=O)N2CCC(OCc3ccccc3F)CC2)c1
",4.6315,0.706150214576,2.1476038908165105
"COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCc2nc(C)cs2)c1
",2.75882,0.705136247489,3.4504941918893834
"Cc1cc([C@@H]([NH3+])[C@H]2CSCCS2)ccc1F
",2.26572,0.882829757895,4.270780981883249
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12
",2.231,0.665111850255,2.3650837249400283
"CCc1nn(C)c(OC)c1CNC(=O)N1CCO[C@@H](C)[C@@H]1C
",1.3099,0.920495596703,3.691098171413982
"COc1ccccc1CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)[C@H](C)c2nc3ccccc3n21
",4.3959,0.417772803924,3.144015845790353
"Cc1nc2nc(SCC(=O)NCc3cccs3)nn2c(C)c1Cc1c(F)cccc1Cl
",4.5944400000000005,0.3780647097730001,2.659416990315684
"CC[C@@H](Sc1nnnn1C1CCCCC1)C(=O)NCc1ccccc1
",3.3654,0.752908460834,2.6970622101518504
"CC[C@@H]1CCCC[C@H]1N(C)C(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1
",3.3825,0.822816004497,3.406922929854825
"CSc1ccc(C(=O)[C@@H]2CCC[NH+](Cc3nc4ccccc4s3)C2)cc1
",3.696,0.523991194354,3.953441510168618
"CCNC(=O)CNc1ccc(CC)c(CC)c1
",2.3594,0.7937449281810001,2.0084561072088043
"C[NH2+][C@H](C)c1ccc(N2CCC(C)(C)C2)cc1
",2.1771,0.8506962667839999,3.5810789817288184
"O=c1cc(CNC[C@H](O)c2ccccc2)[nH]c2ccc(F)cc12
",2.4904,0.677324528337,2.6421931935435428
"CC(C)OC(=O)[C@@H](C)CNC(=O)c1ccnc(N(C)C)c1
",1.4651,0.812111783805,2.788074163879001
"CCNC(=O)c1cccc(CNS(=O)(=O)c2c(C)c(C)cc(C)c2C)c1
",3.14848,0.804348643105,2.142013885068057
"Cc1nc(C)n(C[C@@H]2CCC[NH+]2Cc2nc(C3CC3)no2)n1
",0.40284,0.884167507429,4.730528610974421
"COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)[C@H](C)O4)cs2)cc1OC
",3.8233,0.629908246609,2.7672035914978843
"Cc1c(Cl)cccc1N[C@@H](C)C(=O)NCC(C)C
",3.22102,0.8476462763510001,2.399764650757428
"CCOC(=O)C1([NH+](C)Cc2ccc(C#N)o2)CCCCC1
",1.43198,0.841954779575,4.2924483862667815
"Cc1ccc(C(=O)Nc2cc(F)c(F)cc2Cl)s1
",4.2404199999999985,0.7894030920180001,2.027810716415777
"Cc1nn([C@H](C)C(=O)N[C@@H](C)c2ccccc2)c(C)c1[N+](=O)[O-]
",2.84654,0.6732351177500001,2.88872776337972
"CCOc1ccc(-c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)nn1
",3.8118,0.651495546761,1.9916494677395848
"COC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)o2)ccc1Cl
",5.1927,0.413431273505,2.381350774819639
"Cc1ccnc(S(=O)(=O)N(C)C2CC[NH2+]CC2)n1
",-0.8686799999999999,0.7595184628030001,3.936985887530376
"C[C@H](C(=O)[O-])n1c(=O)ssc1=O
",-1.3576,0.591797234729,4.509458528108834
"Cc1n[nH]c2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc12
",2.52712,0.770924713706,2.2007666960507564
"Cn1ncc2c1N=C(O)C[C@H]2c1cc(Cl)ccc1F
",3.3362,0.854382793053,3.4540213903509884
"O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCN1CCCS1(=O)=O
",-0.0269,0.557530460379,3.623534785442837
"Fc1ccc2ncnc(NCCc3cnn(-c4ccccc4)c3)c2c1
",3.6092,0.5907099908300001,2.1900963505217557
"CC(C)(C)C(=O)N1CCN(Cc2csc3ccccc23)CC1
",3.5916,0.824062041885,2.149709461405118
"Cc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1cccc(F)c1
",4.5715,0.491457678979,2.800875384200534
"N=C1SCC=C1c1nc2ccc(Br)cc2s1
",4.16627,0.8247128455380001,3.205794629194488
"O=C(NCC[C@H](O)c1cccc2ccccc12)c1cc2ccccc2oc1=O
",3.7997,0.505823938695,2.5533977950692
"CCc1noc(CC)c1CNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1
",2.7163,0.7638875248989999,2.4829602662769776
"CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
",3.42716,0.6761107263060001,2.2067818281002367
"Cc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1
",4.07976,0.569790678877,2.2240554511865174
"NS(=O)(=O)c1cc(F)cc(C(=O)NC[C@H]2CC=CCC2)c1
",1.5592,0.834393489109,2.8300846223860106
"O=C1C[C@@H](C(=O)Nc2cccnc2Cl)c2ccccc2N1
",2.7995,0.832668415834,2.6308082298130664
"Cc1cccn2nc(NC[C@H]3CCC[NH2+]3)nc12
",0.17542,0.813357459909,4.307202575836838
"Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12
",4.58464,0.406872242483,2.459987943661148
"O=C([O-])c1ccc(-n2cccc2/C=N/NC(=O)c2cccs2)cc1
",1.6662,0.571616000451,2.7225739411137635
"O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1ccc(Cl)cc1Cl
",1.4178,0.8670358371,3.6293656512428663
"C=CCNC(=O)Nc1ccc(NC(=O)c2ccccc2-n2cccn2)cc1
",3.4321,0.575666253512,2.1305070269267787
"CC(=O)Nc1c(C)cc(NC(=O)NC2(c3ccc(Cl)cc3)CC2)cc1C
",4.72604,0.694721145842,2.3089274309587857
"Cc1cc([N+](=O)[O-])ccc1C(=O)NCc1cn(-c2ccccc2)nn1
",2.41392,0.568748528997,2.138103673879783
"CCCN[C@@]1(C#N)CCC[C@H](n2cc[nH+]c2C(C)C)C1
",2.80268,0.892357924481,4.6840141810472335
"CCc1ccc(CC(=O)[C@@H]2C[NH+]3CCN2CC3)s1
",0.0048,0.852857653999,5.23512780817992
"CCCc1cc(C(=O)N2CCCC[C@@H]2CCn2cc[nH+]c2C)cs1
",3.70962,0.7637296226010001,3.8738027645414843
"Cc1cccc(C)c1NC(=O)NC[C@@H]1CCCCN1C(=O)OC(C)(C)C
",4.21454,0.8131755031319999,2.619116959082911
"CN(C[C@H]1CCC[NH+](Cc2cccs2)C1)C(=O)OC(C)(C)C
",2.4099,0.922441310762,4.332974728791031
"CCC1(CNC(=O)N[C@@H](COC)c2ccc(F)c(F)c2)CC1
",3.1417,0.8014375480120001,2.9601187357984227
"CCC1(CC)CCN(c2nc(C)c(C(C)=O)s2)C1
",3.67062,0.7585364214229999,2.7536656614707216
"C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4cc(O)ccc34)nnc12
",3.3345,0.25340427522,2.6515669706724068
"CC1CCN(c2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccccc3F)C(C)C)cc2)CC1
",4.0036,0.6486614661,2.5960312825718463
"O=S1(=O)CC[C@@H](C2(O)[C@H]3CCC[C@H]32)C1
",0.5821,0.710653741765,4.319553846133727
"CCCC1=NN(c2ccc(Cl)c(F)c2)C(=O)C1
",3.3719,0.7983611346770001,2.571750051562324
"CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cscc2C)C1
",0.03592,0.797370560429,3.9513478383353102
"CCC(CC)COC(=O)C(C)=O
",1.5548,0.470844540159,2.4597306432936943
"CC(C)(C)OC(=O)N1CCC2(CC[NH2+]CC2)C1
",0.9708,0.696624385536,4.126782418717362
"CC[C@@](C)(O)CNC(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",0.4544,0.640220540717,4.037628910970243
"C[C@H](NC(=O)N(Cc1ccc(C#N)cc1)Cc1cccc(F)c1)c1nncn1C
",3.2988800000000005,0.6852079800669999,2.8613329080128165
"C[NH2+]Cc1cnn(-c2cccc(C)c2)c1C(C)C
",1.99732,0.8812623562090001,3.1244741952226835
"CN(C)c1nc(C#N)nc(N2CCOCC2)n1
",-0.35412,0.71641709677,2.6964608126097875
"Cn1nc([C@H]2CCC[NH2+]C2)c2nccnc21
",-0.1959,0.744717985847,4.347012593730865
"C[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C2CC2)cc1
",3.4343,0.6006189805659999,2.3106402526907104
"CN(C)C(=O)CN1CCC([NH2+]C[C@@]2(C)CCCO2)CC1
",-0.3285,0.778922253653,4.097045789387719
"CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccc(F)cc1
",4.35492,0.506852294877,3.0336098860170035
"CC[C@@H](C(=O)Nc1ccc(OC(C)=O)cc1C(=O)[O-])c1ccccc1
",2.1077,0.644231672654,2.8186907619455006
"Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
",4.05812,0.650514784609,3.4407297198059545
"CCOCCN1C(=O)[C@H](Oc2ccc(F)cc2)[C@H]1c1ccsc1
",3.2546,0.566457836873,3.2003426291591013
"COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)c1
",4.1958199999999986,0.608320651282,1.8571589386152425
"Cc1ccccc1CN1CCN(c2[nH+]ccn2C)CC1
",1.46982,0.8529606615090001,3.0559012065320204
"O=C(CCCn1ccnn1)Nc1nc2cc3c(cc2s1)OC(F)(F)O3
",2.6282,0.7430444115449999,2.8715858515612585
"CC/N=C1/S[C@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)C(=O)N1CC
",3.32542,0.802728870941,3.007644578589213
"CCn1c(CN2CCO[C@H](c3nc(C)cs3)C2)nc2ccccc21
",3.39462,0.7144076658859999,2.9157149957884982
"Cc1csc(CCNc2nc(Br)cs2)n1
",3.32512,0.924368480615,2.7413699703244885
"COc1ccccc1OC[C@H]1CN(C)C(=O)O1
",1.5246,0.803838738549,2.5205552296829925
"COCCCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3
",5.2062,0.404714350377,2.811372934371628
"C[C@](CO)(NC(=O)c1c[nH]c2cccc(Br)c12)C1CC1
",2.8212,0.7978737128910001,3.328973831345761
"COc1ccc(CN(C(=O)c2cnccn2)[C@@H]2CCCC[C@@H]2C)cc1OC
",3.7149,0.754625566138,3.043912034806505
"COc1cc(C[NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)ccc1C
",1.99782,0.677356082273,3.543834559869524
"CCOC(=O)c1cnc(SCC(=O)N2CCCC[C@H]2C)nc1N
",1.7286,0.499514909269,2.8077176035085767
"Cc1noc(CCCC(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)n1
",2.55702,0.811870659468,3.3252327652293467
"O=C(N/N=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1
",2.5546,0.425000779938,2.2903489648648865
"Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(C(=O)C1CCC1)C(C)C
",4.56772,0.6926257127,2.9367731206457126
"COC1CC[NH+](CCOc2ccc(F)cc2Cl)CC1
",1.5516,0.896608293645,3.5870284307040046
"O=C(NCCc1csc(C2CCN(C(=O)C3CC3)CC2)n1)C1CC1
",2.3278,0.860085328168,2.336595021184589
"C=CCN1C(=O)/C(=C/c2cccn2C)SC1=S
",2.4123,0.476141858512,2.7048115900238616
"Cc1ccc([C@H]2CCCCN2c2ccc3nnc(C)n3n2)o1
",3.0657400000000004,0.7186769102060001,3.0897331588753456
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N(C)CCCS(C)(=O)=O
",2.11004,0.630638172492,2.5101220806661413
"Cc1c(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
",4.39462,0.398316761855,2.290346084573722
"CC(C)NC(=O)C[C@H](C)NC(=O)N1CCCCC[C@H]1c1ccncc1
",3.0115,0.8513693312199999,3.0231936328214504
"Cc1c(CN(C)Cc2cccc(OC(C)C)c2)c(=O)n(-c2ccccc2)n1C
",3.90362,0.604308475607,2.318093935195208
"CC(=O)N[C@@H]1[C@H](Sc2ccc(Cl)cc2)O[C@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)[O-]
",1.3368,0.6877452227069999,4.485621225103147
"CC1CCC(c2nnnn2-c2ccccc2)(N2CCOCC2)CC1
",2.3999,0.866573353315,2.6391110271752845
"CCn1cc(C(=O)C(=O)N(C)CCC2CCN(c3cc[nH+]cc3)CC2)cn1
",1.6649,0.55343895476,3.50030758021964
"CCC[C@@H]1CN(Cc2cccc(-c3ccncc3)c2)CCO1
",3.7495,0.815586606277,2.522421221005525
"C#CC[C@@H](NC(=O)CCc1ccc(C)o1)C(N)=O
",0.51402,0.733694494685,3.026318182939532
"C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(S(N)(=O)=O)cc1
",3.1337,0.583853813927,2.950486380961829
"Cc1c(F)cccc1NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
",3.70442,0.550844628636,2.1746764691483893
"O=C(Nc1cc(Cl)ccc1N1CCCCC1)N1CCOC[C@H]1C1CC1
",3.973,0.8525749975820001,2.8063793070960017
"COC(=O)c1ccc(-n2ncnc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1
",3.2825,0.395964416797,2.2432756317810387
"Cc1ccc(C)c(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
",4.66274,0.421264944581,1.9626860187853372
"Cc1c(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)oc2ccc(F)cc12
",5.79122,0.421366359313,2.9915379084970266
"C/C(=N/NC(=O)[C@@H]1COc2cc3ccccc3cc2O1)c1ccccc1
",3.52,0.569593970287,2.6621194024882837
"COc1cc2ncn(CCC(=O)/N=c3\[nH]c4ccc(S(C)(=O)=O)cc4s3)c(=O)c2cc1OC
",1.8776,0.440842326862,2.91382900526434
"C[C@@H](C1CCN(c2nc[nH+]c3c2CCC3)CC1)N1CCOCC1
",1.3215,0.852655843386,3.9765367352959067
"C=CCN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O
",2.8171,0.366012971256,2.364172578608221
"Cc1ccccc1CN1C(=O)CCn2nccc21
",2.12842,0.8104736581309999,2.4303000413765297
"CCCCC(=O)N(C)CC(=O)Nc1cc(Cl)ccc1OC
",2.9357,0.834276572346,1.844120543509092
"C[C@H](Cc1cccs1)N(C)C(=O)c1ccc(OC[C@H]2CCCO2)cc1
",4.0091,0.7230878781360001,2.965846050403867
"CSc1ccc(CN(C)C(=O)c2nnn[n-]2)cc1
",0.8229,0.7717699303100001,3.3953701771231355
"C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@H](C)c1ccc(F)cc1
",4.7134,0.604680137777,2.84515187457969
"Cc1noc(C2CC[NH+](CC(=O)Nc3ccnn3C3CCCC3)CC2)n1
",1.09062,0.8450654845810001,3.7040902182086
"CCOc1ccccc1N/C=C(\C#N)C(=O)Nc1ccccc1
",3.5433800000000004,0.6171233123650001,2.0539985142325747
"CC(C)N(C)C(=O)C1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1
",4.1366,0.727365627174,2.682870174804528
"COc1ccc([C@@H](C)NC(=O)Cc2c(C)noc2C)c(OC)c1
",2.72854,0.881868350916,2.5571021845525337
"Clc1ccc(Nc2scc(-c3cccs3)[n+]2CCCN2CCOCC2)cc1
",4.8834,0.527892218684,2.7054207695303294
"CC[C@](C)([NH3+])C(=O)Nc1cccc(Cl)c1-n1ccnc1
",1.8748,0.908675721715,3.505101943233873
"O=C([O-])c1ccc(NC(=O)c2ccccc2NC(=O)C2CC2)cc1
",1.6509,0.881126202614,2.059696409041683
"O=C(c1nnn(-c2ccc(F)cc2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",2.1776,0.6054240328630001,2.5741902318332137
"CCC[C@@H](C)[C@H]1CC[NH2+]C[C@@H]1Cc1ccccc1
",2.8648,0.8163407710330001,4.2073159465288565
"NC(=O)C1CC[NH+](Cn2nc3ccccn3c2=O)CC1
",-1.7663,0.738486385584,3.8044963621930563
"COc1ccc(NC(=O)NC(=O)CN2CC[C@@H](C[NH+]3CCCCC3)C2)cc1
",0.7340000000000001,0.697147393224,3.590327257609452
"CCOC(=O)c1c(CSc2cc(C)nc(C)n2)nc2ccccc2c1C
",4.41906,0.36161497663,2.425679226028466
"CCCN1C(=O)CCc2cc(NC(=O)N3CCNC(=O)[C@@H]3C(C)C)ccc21
",2.3641,0.8519390506910001,3.0170327250650733
"C[C@@H](Cl)CN(C)C(=O)[C@H]1CCO[C@@H]1C
",1.4971,0.6802173987100001,3.9353619874061145
"COC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(OC)cc2)[C@@H]1C(=O)OC
",2.0134,0.795455288223,3.62927409284084
"Cc1csc(C[C@@H](C[NH2+]CC(C)C)c2ccc(Cl)cc2)n1
",3.65062,0.805817633632,3.7342841098652184
"O=C([O-])/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
",1.8608,0.882011903317,2.244483255373499
"CCCC(=O)N1CSC[C@@H]1C(=O)NC[C@H](C)Oc1ccccc1
",2.2717,0.831436844182,3.0506821019939574
"Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1
",2.5853,0.558197560309,1.7426932540462126
"CCc1nc2n(n1)CCC[C@H]2Nc1ccc2nnc(C(F)(F)F)n2n1
",2.244,0.7799033595039999,3.5432216960450797
"CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
",2.6261,0.7594876738609999,2.565284080401735
"COC(=O)c1ccc(N2CCC[C@@H]2c2cccc(F)c2)nc1C
",3.65722,0.789388116519,2.642861068745264
"COc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
",1.9953,0.776795302597,2.247021797155968
"C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)/C(O)=N/C1(C#N)CCCCC1
",3.25638,0.480796894316,3.4719268060367323
"CS(=O)(=O)c1ccccc1N1CCC(OCc2ccc(F)cc2)CC1
",3.4148,0.8001234603919999,2.0631277258841205
"COC(=O)Nc1cccc(NCc2nc(CC(C)C)no2)c1
",3.0585,0.842313434702,2.2573030097922167
"O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc[nH]n1
",1.9728,0.6884839561030001,2.675291643309814
"COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccccc1
",1.3679,0.6446883888080001,3.2735118683887
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@@H](Sc2cccc(F)c2)C1
",0.9308,0.8925319710680001,4.580991378849432
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCC[C@@H]3CCCO3)C2)CC1
",-0.0501,0.777550778105,4.083485530305155
"Cc1cccc(OCCSc2ccc(N)c(F)c2)c1
",3.88742,0.494761281924,2.023841251216824
"CC(C)c1nc(N2CCCC2=O)sc1C(=O)Nc1cccc(F)c1
",3.7847,0.887852888831,2.373607316045128
"O=C(C[C@H](O)c1ccccc1)N1CCC[C@@H]1c1nnc2n1CCCCC2
",2.7917,0.910782846219,3.1377135749459466
"CCc1nn(C)c(N[C@@](C)(CC)C(=O)[O-])c1[N+](=O)[O-]
",0.2212,0.597866724457,3.813349502669935
"CC[C@H]1CCC[C@@H]([C@@H](Cc2ccccc2)C(=O)[O-])C1
",2.8116,0.810144970903,3.414785854594004
"CN(C(=O)Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)c1ccccc1
",3.7765,0.403052732015,2.4478097953981184
"Cc1cccc(NC(=S)N(Cc2ccco2)C[C@H]2CC=CCC2)c1C
",5.45174,0.553474170294,2.9707658455575388
"Cc1cscc1CNC(=O)CCc1ccc(N)cc1
",2.8877200000000003,0.8171063601909999,2.2559720204475937
"Cc1nc(N(C)C)sc1C[NH+]1CCC[C@@H](CC(N)=O)C1
",0.18782,0.835830083303,4.68487277745083
"N#Cc1c(CN2CCC[NH+](Cc3ccccc3)CC2)cn2ccccc12
",2.10178,0.789234451794,3.8067711218215807
"O=C([O-])[C@@H]1c2[nH]c[nH+]c2CCN1C(=O)CCCc1c[nH]c2ccccc12
",0.5087,0.712499399288,4.098647637306096
"CC(=O)[C@@H]1C[C@H](CC(=O)N2CCC3(CC2)NC(=O)c2ccccc2O3)C1(C)C
",2.7689,0.864526144745,4.110957796673151
"COC(=O)CN(C(=O)CCC(C)C)C(C)C
",1.8326,0.6571748343899999,2.181550726755461
"CSCC[C@@H]1NC(=O)N(Cc2cc(F)ccc2Br)C1=O
",2.7617,0.8163776801739999,2.9520664187583487
"Cc1ccc([C@@H](CNC(=O)N(C)C2CCS(=O)CC2)[NH+]2CCCC2)o1
",0.8603200000000001,0.8227560598829999,4.671878250757973
"Cc1cccc(OCC[NH+](C)CC2CC[NH2+]CC2)c1
",-0.13808,0.7593301478650001,4.766855510947372
"COc1cccc([C@@H]2Nc3c(O)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@H]32)c1O
",3.8411,0.324182750305,3.65929906649732
"COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1Br
",2.1607,0.713051738336,2.5850550823304883
"CNC(=O)c1cc2cc(F)ccc2[nH]1
",1.6666,0.7146054447310001,2.066194195159593
"CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)c1
",2.90422,0.813970069797,2.89263703275738
"CCNC(=O)C1CN(C(=O)C(=O)Nc2ccc3oc(CC)nc3c2)C1
",0.9232,0.814791029012,2.4702799987184485
"CCc1nn(C)cc1C(=O)OC1CCN(C(=O)c2ccccc2F)CC1
",2.5832,0.7854175548350001,2.3926627876723003
"CN(C)c1cccc(C(=O)NC[C@@](C)(O)CSc2ccccc2)c1
",3.0257,0.750007553839,2.714394428296288
"Cc1cc(C)cc([C@@H](O)c2c(C)nn(C)c2Cl)c1
",3.08046,0.894264894122,2.907162727680504
"O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc(C(F)(F)F)c1
",5.0394,0.486925115905,2.899824427584297
"COc1ccccc1NC(=O)Nc1nnc(-c2cc(C)oc2C)o1
",3.59904,0.739315080369,2.3020529397366243
"CC(C)c1cc(C(=O)/N=c2\[nH]c3cc(Cl)ccc3n2C)on1
",3.0123,0.780353607364,3.1242986409194176
"CC(=O)Nc1cccc(-c2ccc(F)c(C(=O)[O-])c2)c1
",1.8146,0.932482537601,2.222420690496332
"COC(=O)c1cc(S(=O)(=O)N2CCCC[C@@H]2C)oc1C
",1.93772,0.801926040604,2.9295804047723344
"[NH3+][C@@H](CNc1ccc(C(=O)[O-])c(F)c1F)c1ccccc1
",0.7234,0.8666915124060001,3.596669768274605
"O=C(c1cnc2ccc(Cl)cc2c1NCc1cccc(Br)c1)N1CCCCC1
",5.8889,0.522920591041,2.190904980560098
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1
",2.0996,0.7120059631450001,3.7413777810354585
"CCOc1ccc([C@H](C)[C@](O)(C(=O)[O-])C(C)C)cc1
",1.3258,0.851390513915,3.4050442192902035
"CC[NH2+][C@@H](c1ccn(C)n1)c1ccc(Cl)cc1F
",1.8853,0.908494432562,3.854673266142042
"COc1ccc(C(=O)Nc2ccc(-c3nnc([S-])o3)cc2)cc1
",2.9033,0.73673410718,2.325502710036771
"Oc1c([C@@H](Nc2cccc(Cl)c2)c2ccccn2)ccc2cccnc12
",5.1903,0.504976645555,2.709702803297999
"CC1=NN(c2ccc(C(=O)N3CCN(Cc4ccsc4)CC3)cc2)CC1
",3.2921,0.816991746491,2.4335580319737837
"CC(C)(C)[C@]1(Cc2csc3ccccc23)CCC[NH2+]1
",3.5859,0.8403991257019999,4.037298168290029
"CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)S(=O)(=O)c1cccs1
",3.9929,0.5334875234,3.0107961081824373
"Cc1ccc(Cl)cc1NC(=O)c1sc(-c2ccsc2)nc1C
",5.39414,0.666639109893,2.1414241016036293
"C[C@H](CN(C)Cc1nnc(-c2ccc(C#N)cc2)o1)c1ccccc1
",3.84378,0.664272505015,2.702121614788309
"COc1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1
",4.6528,0.653828725439,2.5758000985818423
"COc1ccc(C)cc1-c1csc(NC(=O)c2ccccc2)n1
",4.37942,0.7418168502789999,1.7727726401067017
"CCOc1ccccc1[C@@H](CC)[NH2+][C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1
",3.0306,0.611504147608,3.8234537968827405
"Cc1nonc1C[C@@H]1C[C@@H](c2ccccc2)CCC1=O
",3.0735200000000003,0.849393590264,3.2970709544462498
"O=C1O[C@@H](C(=O)Nc2ccc(N3CCCCCC3)cc2)Cc2ccccc21
",3.7872,0.816869681215,2.5116660337310908
"O=C([O-])c1ccc(C[NH2+][C@@H]2CCCC[C@H]2O)nc1
",-1.188,0.7411082207999999,4.590287389540407
"N#Cc1ccc(OCc2coc(-c3ccc([N+](=O)[O-])cc3)n2)cc1F
",3.83958,0.50051724515,2.3388553531863945
"CC(C)(C)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
",3.315,0.858016087734,2.652134435810458
"[S-]c1cc(-c2ccncc2)nc(-c2cccnc2)n1
",2.5064,0.525473094697,2.7708571852827597
"CC1(C)C(=O)[C@]2(C(=O)N3CCN(C(=O)[C@@]45CC[C@@H](C4)C(C)(C)C5=O)CC3)CC[C@H]1C2
",2.448,0.65048449179,5.228780461255946
"C[C@@H](O)CNC1=NC(=O)[C@@H](C)N=[NH+]1
",-2.2257,0.482537367858,5.1360146741261605
"CC1CCC(N(C)C(=O)CCCn2cncn2)CC1
",2.0954,0.821363081004,2.4418591999347736
"CC(C)[C@H]([NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccnc1
",2.3515,0.927145590907,3.9818768948933663
"COC(=O)C1=C(C)NC(=O)N(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1
",1.6546,0.514455170801,2.8918507787555314
"C[C@@H]1CCC[C@@]2(C[NH+]=C(N)N2C[C@@H]2CCCO2)[C@@H]1C
",0.0712,0.764008000998,5.241620738396311
"CC(C)[C@@H]1C(=O)NCC[NH+]1Cc1ccco1
",-0.1811,0.770698867055,4.7510517511140185
"CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2COC(=O)c1ccccc1
",3.4848,0.781251614886,3.913910756869464
"CN(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21
",4.2076,0.8473461982260001,2.7958679100962573
"CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2c(C)[nH]c3ccccc23)cc1
",2.87542,0.638970082452,2.5321210219214816
"O=C(CSc1ncc2ccccn12)Nc1ccccc1C(=O)NC1CCCC1
",3.7375,0.606798832982,2.255143379559474
"N#CC1([C@@H](O)c2cccnc2)CCOCC1
",1.43538,0.823470449666,3.5410696064683584
"Cc1nn(C[C@@H]2Cc3ccccc3S2)cc1C[NH2+]C(C)C
",2.38032,0.920563430579,4.048086691351527
"O=S(=O)(CC1CCCCC1)NC[C@H](c1cccc(F)c1)N1CCOCC1
",2.6987,0.781824799104,2.820315329613789
"C[C@@H](C[NH2+]C1CC1)[C@H](C)[NH+]1CCC[C@H](C(C)(C)C)CC1
",1.4679,0.769499285175,5.7892050321643875
"CNC(=O)c1ccc(/C=C/C(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cc1
",4.1059,0.407277255692,2.7690080839288136
"CC[NH2+][C@H]([C@@H]1CCOC2(CCCCC2)C1)[C@]1(C)CCCO1
",2.6369,0.8624524619789999,5.2208226944765
"CCCn1nnnc1CN(C)[C@@H](C)c1cccc(O)c1
",1.9817,0.8774676122139999,2.84421611905805
"CC(C)(C)[C@H]1CCC[C@@H]([NH2+]CC(C)(C)S(C)(=O)=O)CC1
",2.3680000000000003,0.8113332385780001,4.410468006068366
"Cc1cc([C@@](C)(O)CNC(=O)C(=O)Nc2cc(C(C)(C)C)on2)c(C)o1
",2.14434,0.7190717644069999,3.4476743664030867
"Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)C(=O)NC(C)C
",2.33022,0.826491641998,2.496073990353919
"O=C([C@H]1C[C@H]1c1ccco1)N1CCN(c2cccc[nH+]2)CC1
",1.546,0.871600308933,4.0398218992246315
"CC(=O)N1CCC[C@H](c2ncc3c(n2)CC[NH+](CC(=O)N2CCC2)C3)C1
",-0.6242,0.814612050079,4.308824615541197
"Cc1nn(Cc2ccc(C(=O)Nc3cc(C[NH+](C)C)n[nH]3)o2)c(C)c1Br
",1.52364,0.567184401483,3.603337181771353
"NC(=O)c1ccc(CNC(=O)COc2cccc(C(F)(F)F)c2)o1
",2.0925,0.843829832318,2.169599237556451
"CC(C)(C)n1cc(NC(=O)Nc2ccccc2OCC2CC2)cn1
",4.0709,0.837008506883,2.3241662138637267
"CN(Cc1ncnn1C)C(=O)Nc1ccccc1N1CCCC1=O
",1.6058,0.932078613659,2.4380567858904705
"C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1
",4.032,0.743604686498,1.9374833356175056
"CC[C@H](C)[C@H](NC(=O)C1CCOCC1)C(N)=O
",0.4292,0.7487394071969999,2.8746759445627634
"C[C@@H](NC(=O)c1ccc(F)cc1)c1cccc(C#N)c1
",3.18838,0.915403734805,2.167680679497609
"Cc1cc(Br)ccc1SCC(=O)NCC(=O)NC1CC1
",2.24442,0.769955156656,2.074357473713116
"O=C(COc1ccc(Oc2ccccn2)cc1)NC[C@@H]1CCCO1
",2.5479,0.844101429999,2.4550162649418787
"CCN(C(=O)c1ccccc1C(=O)[O-])[C@H](CCO)c1ccccc1
",1.6359,0.845624756566,2.9833012021194816
"COc1cc(Cl)c(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC
",4.1633,0.742667184006,2.2000578295832347
"Cc1ccc(CC(=O)c2ccc(Cl)cn2)cc1
",3.46882,0.758592850543,1.800894466455942
"Cc1cc(NC(=O)c2cccc(C[S@@](C)=O)c2)ccc1N1CC[NH+](C)CC1
",1.46052,0.826294746525,3.63031951858734
"CCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1
",3.1514,0.7933464696089999,2.150154591428388
"CCc1ccc(Nc2ncnc(N[C@H](C)CC)c2[N+](=O)[O-])cc1
",3.9012,0.57473465414,2.676994766970114
"COc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccncc4)C3)n2)c1
",3.6923,0.64296236026,2.86493034538176
"Cn1ccs/c1=N\C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",2.9216,0.739540628865,2.5690525663867376
"CC[C@H](C(=O)[O-])N(C)C(=O)C1CCC(C[NH3+])CC1
",-0.9784,0.719916390001,3.997717535372813
"COc1ccc(OCc2ccccn2)c(C[NH+]2CCC[C@@H](n3cccn3)C2)c1
",2.2857,0.685648135367,4.037005092902863
"CCOC(=O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cn1C
",2.8452,0.7063976868240001,2.2036595650768884
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccnc1)N(c1nc(C)c(C)s1)C3=O
",4.97296,0.423412283386,3.0918776531081
"C[C@H](N)c1cc[nH+]c(N2C[C@@H](C)O[C@H](C)C2)c1
",1.134,0.8480689340440001,4.642713967541795
"CC(C)OC(=O)CCNC(=O)c1cc2ccccc2c2cccnc12
",3.4595,0.55990285289,2.1010778883976595
"Cc1nc(-c2cccs2)sc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
",2.79992,0.651637199927,2.21669144942151
"Cc1cc(C(=O)CN2CCCC[C@H]2CN2CCCC2=O)c(C)n1C1CC1
",3.09944,0.725869601446,3.0004480503724817
"CCCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21
",4.3372,0.773776377511,1.9775396433098145
"CCOc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)cc1
",4.82744,0.494775990182,2.0930054354531222
"CCC(=O)N1CCC(c2nccnc2Oc2ccc(OC)cc2)CC1
",3.3935,0.817433862673,2.2514550823304877
"CC(C)n1nc(CC(=O)Nc2cccc3c2ccn3C(C)C)c2ccccc2c1=O
",4.6942,0.502968186474,2.4934976591118168
"O=C(CC(F)(F)F)N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1
",2.4939,0.845939552818,2.9413001283030407
"C[C@@H]1CC[C@H](CCC(=O)Oc2ccc(C#N)cc2Cl)O1
",3.46478,0.616270887618,3.206404565662618
"COc1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)c(Br)c(OC)c1OC
",5.4675400000000005,0.495204606169,2.3547143445981487
"CCN(Cc1ccccc1C)C(=O)NCCn1c(C)nc2ccccc21
",3.88484,0.7093930066069999,2.14832366825784
"COc1cc([C@@H]2CC(=O)NC3=NC(C)=NC(=O)[C@@H]32)ccc1OCc1ccccc1Cl
",3.5044,0.775450329082,3.5599045483228817
"CC[C@@H](C)c1ccc(NC(=O)CSc2nccn2C)cc1
",3.6644,0.8061495361,2.4326822845718663
"COCc1cc(NC(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)ncn1
",3.2805,0.911686542871,3.09088735151637
"CC(C)[C@@H](CO)NC(=O)CCOc1ccccc1
",1.5886,0.780273305336,2.2983268046035814
"CCN(CC)C(=O)CN1C[C@H]([NH3+])[C@@H](C)CC1=O
",-0.6663,0.741163644444,3.928908319144704
"CC(C)NC(=O)C1CCN(Cc2nc3ccccc3n2C(F)F)CC1
",3.168,0.8883367216850001,2.2804228845282903
"CC(C)OCCS(=O)(=O)NC1(C(N)=[NH2+])CCCCCC1
",-0.4599,0.348910063454,3.2355696415452844
"Cc1ccc(CNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)cc1
",2.33702,0.5242848118410001,3.330286437467532
"CCn1cc(C(=O)NCc2ccc(C)cc2)c(S(=O)(=O)N2CCC(C)CC2)n1
",2.56202,0.800226200758,2.3386998523549707
"CCNS(=O)(=O)[C@@H]1CC[NH+](C[C@H](O)c2cccc(F)c2)C1
",-0.5444,0.686335110432,4.6034723086899865
"C[C@H](CNC(=O)C1(c2cccc(F)c2)CC1)Cn1cc[nH+]c1
",1.9254,0.875716497781,3.90616464150562
"CN(Cc1cnccn1)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
",4.1657,0.542079644438,2.543384423376484
"C=CCOCC1CCN(C(=O)c2ccccc2SC)CC1
",3.4633,0.447931702803,2.276870543509093
"CC(C)Oc1ccc([C@H](C)NC(=O)[C@@H](C)c2ccsc2)cc1
",4.5162,0.813427356171,2.9078468599385716
"CC[NH+]1CC[C@@H](N(C)C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)[C@H](C)C1
",0.1688,0.8057530096909999,4.908267473455275
"CCOCC(=O)NCc1cccnc1Oc1c(C)cccc1C
",3.14344,0.841074571588,2.1591606013762004
"CCc1ccccc1NC(=O)C(=O)NCc1ncoc1C
",1.80032,0.845698873973,2.445635015477801
"Cc1ccc(C[NH+]2CC[C@@H](NC(=O)c3ccncc3)[C@H](O)C2)c(C)c1
",0.64654,0.77938579705,4.161733867722836
"CNC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C
",2.0653,0.787230747017,3.765191620488073
"COCC[NH+](C)[C@H](C)C(=O)Nc1ccc(Cl)cc1
",0.8281,0.817697725758,3.7295409309569734
"Cc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCC3)nnc2-c2ccccc2)cc1C
",4.41164,0.5210188510029999,2.229355722329048
"c1cc(-c2cc(NC3CC[NH2+]CC3)nc(-c3ccncc3)n2)ccn1
",1.7383,0.765853972719,3.223341082330488
"C[C@H]1C[C@@H](C)C[NH+](CC(=O)NCCc2ccc(Cl)cc2)C1
",1.5595,0.857962988046,4.141365016508177
"CC(C)c1cc(Br)ccc1NC(=O)NC[C@H](C)C[C@@H](C)O
",4.101,0.690873220291,3.0393821159780767
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)c1ccc(C)c([N-]S(C)(=O)=O)c1
",4.0193400000000015,0.7676742539779999,3.2798515202963454
"Cc1cccc(C2(C(=O)NCc3cccnc3-n3ccnc3C)CC2)c1
",3.23214,0.759368336982,2.48091576804994
"CCN(C)S(=O)(=O)N1CC[C@H](Cc2ccc(C(=O)[O-])cc2)C1
",0.111,0.763180686437,3.173234120413808
"O=C(Cn1c(=O)cnc2ccccc21)N1CCC(OCc2ccc(F)cc2)CC1
",2.7434,0.6629692289119999,2.2230412951475973
"CCNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(OC)cc1OC
",2.4114,0.895482034578,2.5585584824062018
"COc1ccc(NC(=O)C(=O)NCCCn2ccc3ccccc32)c(Cl)c1
",3.4483,0.493290646916,2.115150936862996
"COC[C@@H](C)N1CCN(C(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CC1
",3.2674,0.883999748065,2.844031626918561
"C=CCS(=O)(=O)c1ccc(Cl)c2ccccc12
",3.4529,0.780677857238,2.2408475965705072
"C/C(=C/c1ccccc1)C[NH+]1C[C@H](O)[C@H](O)C1
",-0.2898,0.696236599295,4.589587146756196
"COCC1=C(C(=O)OC)[C@@H](c2cccs2)n2ncnc2N1
",1.4280000000000002,0.8698178016920001,3.4996220759669123
"CCOC(=O)c1csc(N(C)C(=O)c2csc(C)n2)n1
",2.36132,0.8112092011290001,2.544129781405424
"O=S(=O)([N-]c1cn[nH]c1-c1ccccn1)c1ccc2ccccc2c1
",4.019,0.580846439904,3.03566535630309
"CCCc1nc(CN2CC[C@@H](C[NH+]3CCCCC3)C2)no1
",0.9128,0.8595928757089999,4.1387801901108325
"COc1cc(NC(=O)c2c3c(nc4c2cnn4C(C)C)CCC3)cc(OC)c1
",3.7704,0.7073495040819999,2.5009715173987885
"COc1ccc(/C(C)=N/NC(=O)[C@@H]2C=C(c3ccc4ccccc4c3)N=N2)cc1OC
",4.5727,0.452638098966,3.203450854037745
"COc1ccc([C@H](O)CNC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1
",2.0695,0.537738534061,2.56406859319694
"O=C([O-])c1cc([C@@H]2C=NN=C2c2ccc(F)cc2)c2c(ccc3ccccc32)n1
",3.4629,0.498267946475,3.557479530902123
"CC(C)(C)SCC(=O)N1CCC(NC(=O)c2ccccc2F)CC1
",3.0782,0.894959596253,2.170887349444562
"C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)Cn1cnc2ccccc2c1=O
",0.5089,0.904998124482,2.952825494221834
"CCC1(CNC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)CC1
",2.3738,0.846108184346,3.0717251528899894
"Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1
",2.75562,0.474302707567,2.4227609496791622
"COc1ccc(-c2[nH]nc3c2[C@@H](c2ccccc2)N(c2ccccc2)C3=O)cc1
",4.8351,0.526466816496,2.5618510693636605
"Cc1ccc(C(=O)Nc2cc(F)ccc2NC(=O)c2ccccn2)cc1F
",4.17282,0.698587682042,1.95723628572466
"O=C(OCc1cc(-c2ccco2)on1)c1cc(-c2ccc(F)cc2)n[nH]1
",3.8208,0.531280920543,2.46478110889686
"CCc1ccc([C@@H]2COCCN2C(=O)Nc2ccc(C#N)cc2)o1
",3.3190800000000005,0.921942247785,2.933219486949511
"CC(C)C[NH+]1CCC[C@@H](CNC(=O)N2CC[C@H](C)[C@H](O)C2)C1
",0.3496,0.717279763873,4.812341597742808
"COc1cccc(NC(=O)CC[NH+]2CCSC(C)(C)C2)c1
",1.4341,0.873530535854,3.9007172259017233
"C=CCSc1ccccc1C(=O)[O-]
",1.3282,0.540626857119,2.8010743653934416
"CCSC[C@H](C)N(C)C(=O)[C@H]1CCC(=O)O1
",1.2919999999999998,0.692625398706,3.809175042706148
"Cc1ccccc1OCC(=O)NC[C@H]1C[NH+]2CCN1CC2
",-0.92728,0.7727826527930001,4.526232363081906
"Cn1c(=O)c2ccccc2n2c(SCc3ccc(Cl)c(Cl)c3)nnc12
",4.1803,0.472693493381,2.255760878646848
"COc1ccc(/C=N\NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1Cl
",4.0680000000000005,0.430092514167,2.5892304292780466
"CCOCCC(=O)N(Cc1ccccc1)c1nc2cc(C)cc(C)c2s1
",4.87294,0.5344444597770001,2.2794748117089814
"CC[NH2+][C@@H]1[C@@H]([NH+]2CCCC2(C)C)CCCC1(C)C
",0.9743,0.759796266697,5.8898545348635984
"Cc1ccc(NC(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)cc1Cl
",4.99902,0.5842934727820001,2.309027544662662
"CCC[C@H](C)c1nnc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1
",4.0018,0.4475891611190001,2.8601530964937627
"CC[NH2+][C@@H]1CCN(CC[C@@H]2CCCO2)[C@H](C)[C@@H]1C
",1.2377,0.810164368478,4.7328779659322855
"C=CCNC(=O)NC[C@](O)(c1ccccc1)C1CC1
",1.7694,0.6876280202189999,2.9413113758372003
"Cc1ccc2nc(N3CCN(C(=O)Cc4ccc(Cl)s4)CC3)sc2c1
",4.21092,0.643919640978,2.2773339284843352
"COc1ccc2c(c1)[C@](O)(Cc1ccncc1Cl)CC2
",3.1201,0.931562841802,2.9735573278492584
"CCOc1cc(/C=N/NC(=O)c2[nH]cnc2C)ccc1O
",1.5863200000000002,0.579389543022,2.5860420558950103
"CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCC[C@@H]2CC)C1=O
",3.415,0.716562321604,3.0974827386367245
"CCc1ccc([C@H](N)[C@H](C)[NH+](CC)C2CCCCC2)cc1
",2.8748,0.822207295905,4.168902435021866
"CC(C)(C)c1ncc(CNC[C@@H](O)c2ccccc2Cl)s1
",3.9172,0.8467466502500001,2.8686294499722185
"CC[C@@H](C)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
",4.91132,0.619578716633,2.9487098370043068
"CC(C)CNC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
",4.2202,0.7813620487459999,2.2034719648291787
"CC(=O)N[C@H](CC(=O)Nc1c2c(nn1-c1ccccc1)CCC2)c1cccs1
",3.6285,0.6529685450280001,2.8943482224196284
"O=c1oc2cc([N+](=O)[O-])ccc2n1Cc1nc2ccccc2o1
",2.6922,0.423480417024,2.364899213533274
"CCn1cc(C#N)c(=O)n(Cc2coc(-c3ccc(Cl)cc3)n2)c1=O
",2.25828,0.715852778222,2.5470899174953243
"Cc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2
",4.29402,0.476901820878,3.245372618341769
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1
",3.83914,0.623497447878,2.1947339770384016
"C[C@@H](C(=O)N1CCC[C@@H](c2nn(C)cc2-c2ccnc(N3CCCC3)n2)C1)c1ccccc1
",3.987,0.5745304907240001,3.3851142250099606
"C[S@](=O)c1ccc(C[NH+]2CCC[C@@H]2C(=O)Nc2nccs2)cc1
",1.0665,0.8591842134029999,4.6326277329943695
"Cc1ccc(C(=O)NC[C@@](C)(O)c2ccccc2)cc1[N+](=O)[O-]
",2.54072,0.653806147738,2.4935922944426423
"Oc1cccc(C[C@@H](O)c2cc(F)cc(Br)c2)c1
",3.5699,0.8874508495260001,2.573602189218967
"COc1cc(/C=C2/SC(=S)N=C2[O-])c(Cl)cc1O
",2.1856,0.850826851065,3.2992832438883037
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCCOc2ccc(Cl)cc2)C1
",3.0978,0.7134551043189999,3.3799267286341657
"COc1ccc(N2C[C@@H](C(=O)NN3CC(=O)NC3=O)CC2=O)cc1
",-0.3689,0.7583544528239999,2.869959066643016
"Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(c2cnccn2)CC1
",2.30064,0.7001248550370001,2.2308314762865926
"Cc1cc(C(=O)NCC2([NH+](C)C)CCOCC2)c(N)c([N+](=O)[O-])c1
",-0.09108,0.406924623218,3.5683393128657586
"CC[C@H](CNC(=O)N1CCC[C@H](COC)C1)Oc1cccc(F)c1
",3.0511,0.821694931993,3.057762686090548
"CC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)S[C@@H](C)C3)cc1
",4.26682,0.38794286125,2.8752324537864613
"C[C@@H](O)CC(C)(C)CNC(=O)NC1CCSCC1
",1.9783,0.722021173637,3.2716550746192805
"CC(C)C[C@@H](C[NH2+]Cc1ccc([O-])c[nH+]1)N1CCOCC1
",-0.6154,0.75975301104,5.062255152889988
"COc1cc2c(cc1C[NH+](Cc1ccc3c(c1)OCO3)C[C@@H](C)O)OCO2
",1.1185,0.766777744142,4.031991486124417
"Cn1ccnc1[C@@H](NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)c1ccc(F)cc1
",1.4853,0.7265882285070001,3.219507043440757
"O=S1(=O)C[C@@H](O)[C@H](NCCc2c[nH]c3ccccc23)C1
",0.4579,0.7807503141040001,3.139033484112589
"COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(F)cccc3s2)c1
",3.95562,0.500987771145,2.3129677945518097
"O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2cccc(F)c2)CC1
",3.2248,0.649395313234,1.9200866905829592
"COc1ccc(C)cc1Nc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-]
",3.78432,0.404413940634,2.4076277369703547
"N#Cc1ccc(Cl)c(NC(=O)N[C@@H](CCO)c2cccs2)c1
",3.5183800000000005,0.763159458348,2.7897313908852723
"CC(=O)Nc1ccc(NC(=O)C(=O)N[C@H](c2ccccc2)C(C)C)cc1
",3.097,0.71292285148,2.3431421757676354
"CC[C@@H](C)SC[C@@H]([NH2+]C)c1cscc1Br
",3.2766,0.838678540202,4.9329888148322665
"COc1cccc2sc(N(Cc3ccncc3)C(=O)c3ccc(SC(C)C)cc3)nc12
",6.0474,0.319231286095,2.4045593647951367
"Cc1cncc(NC(=O)C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c1
",0.55392,0.807267453683,3.2984326641241357
"CCc1nn(C)cc1NC(=O)NC[C@H](C)C(=O)OC(C)C
",1.6917,0.7885716724690001,3.1305563067361426
"CC(=O)N[C@@H](CC(=O)N1CCCCCC1)c1ccc(Br)cc1
",3.419,0.8686148620559999,2.4098889591234847
"O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc2c(c1)OCCO2
",1.5937,0.8256408270819999,2.1837538742241325
"CCn1cc[nH+]c1CN1CCC[C@H]1c1cncc(Oc2ccc(F)cc2)n1
",3.3806,0.656294408376,3.8516582440524143
"Nc1cc(Br)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
",3.5858,0.782243624453,3.5322182418205035
"CN1C(=O)CC[C@@H](NC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2)C1=O
",-1.8933,0.5879406375990001,4.593320246914934
"CC[NH+]1CCN(c2ccc(NC(=O)CNc3c(C)cccc3C)c(C)c2)CC1
",2.38726,0.720485857185,3.1142404560550685
"C[C@@H]1CC[C@H](NC(=O)C[NH2+]C(C)(C)C)[C@@H]1C
",0.8991,0.750323978505,4.345439232571664
"CCOCCN(C)C(=O)N[C@@H](C)c1ccncc1
",1.8205,0.789991371789,2.6433397276805035
"CC(C)(C)Oc1cc(CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])ccn1
",3.7505,0.62568941367,2.3945014624209846
"CC(C)[NH+](C)Cc1cccc(CNC(=O)c2cnc(-c3cnn(C)c3)s2)c1
",1.8967,0.657955993508,3.6527174942958416
"CC[C@H](CO)CNc1nc2sc3c(c2c2ncnn12)C[C@@H](C)CC3
",2.8942,0.73750011771,3.6977639058426615
"COC(=O)c1occc1CSc1nnc2sc3ccccc3n12
",3.6159,0.404947158327,2.5773815640186104
"CC(=O)NCC(=O)N[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
",1.3474,0.720520491344,2.52415930248765
"CCc1oc2ccccc2c1C[NH2+]Cc1ccc(C2OCCO2)cc1
",3.3042,0.7369688234110001,3.220978055303462
"Cc1ccc(SCc2[nH]nc3c2[C@H](c2cc4ccccc4nc2Cl)C(C#N)=C(N)O3)cc1
",5.4302,0.301871360852,3.2766285256898766
"CC1(C)CCC(NC(=O)NC[C@@](C)(O)c2cccs2)CC1
",3.2236,0.7869975295649999,3.2014241449324303
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1
",3.8984,0.609715466981,2.9356622106317616
"CCN(C(=O)C#Cc1ccccc1)[C@H](C)CS(=O)(=O)CC
",1.7098,0.784369202759,3.1407304970195447
"COC[C@H](NC(=O)N1CC=C(c2ccccc2Cl)CC1)C1CC1
",3.5637,0.8724989686210001,3.0345687610529546
"O=C(COC(=O)c1cccc(Br)c1)Nc1ncc(Cl)cc1Cl
",3.9464,0.757812497103,2.0133899397844868
"N#Cc1ccc(OCCNC(=O)N2CC[NH+](C3CCCC3)CC2)cc1
",0.78978,0.78958192154,3.3900605090955045
"Cc1ccc(C2=NN(C(=O)C(C)(C)C)[C@@H](c3ccc4nccnc4c3)C2)cc1
",4.66202,0.628018209389,2.935077704189617
"O=C1CN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CCN1
",-0.1415,0.839746068028,3.346647006039276
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)s2)cs1
",4.997719999999998,0.512057502695,2.390575606980093
"NC(=O)Cc1ccccc1NC(=O)NCc1ccnc(OC2CCC2)c1
",2.3624,0.7099779888140001,2.272190612124783
"Nc1c(Br)cnn1-c1ncccn1
",1.007,0.818235204455,2.6391245732936497
"C[C@@H](CNC(=O)NNC(=O)[C@H]1CCCO1)c1ccc(F)cc1F
",1.5777,0.7413306230329999,3.1781701641241358
"CN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)CCC(=O)N2
",3.10688,0.892677659203,2.233408115916621
"C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21
",3.7093,0.53409455174,2.5766258504075505
"CCOc1ccc(F)c(C(=O)NC[C@@](C)(O)c2cnn(C)c2)c1F
",1.7345,0.846828476845,3.1179335080454718
"Cc1nc(C)c(C[NH2+]Cc2nc(C(C)(C)C)cs2)s1
",2.77754,0.936938749914,3.7179595944120902
"CC1(C)CC(=O)c2sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)nc2C1
",3.991,0.686720152854,2.957617150192597
"COC(=O)c1c(C(=O)OC)c2cc(-c3ccccc3Cl)ncn2c1C(=O)c1ccccc1
",4.4589,0.31641601961300003,2.4715525116267045
"CCC[NH+]1CCCn2nc(CNC(=O)[C@@H]3CCc4ccccc4C3)cc2C1
",1.503,0.849681903209,4.216346822803319
"[S-]c1cc(-c2ccccc2)nc(-c2cnccn2)n1
",2.5064,0.525473094697,2.7415602072607808
"Cc1ccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCc4ccccc4)c3=O)CC2)cc1
",3.63002,0.579221627052,2.33356161523688
"CCCc1cc(=O)n(CC(=O)Nc2cc(C)cc(C)c2)c(-n2nc(C)cc2C)n1
",3.25388,0.685607148073,2.4996697292135353
"CCc1cc2c(Nc3cnn(CC(=O)N(C)C)c3)ncnc2s1
",2.282,0.778024853969,2.641603204926497
"CC[C@H](C)CN(C)c1ccc(C(F)(F)F)cc1C#N
",4.05938,0.794376936169,2.9098181682900304
"CN(C)C(=O)c1cccc(NC(=O)c2occc2-c2ccccc2)c1
",3.9007,0.760996952372,1.9759164582784836
"O=C(Nc1ccccn1)N[C@H](CO)c1ccc(Cl)cc1
",2.5901,0.808299607615,2.3956067205618083
"O=C(N[C@@H](C(=O)N/N=C/c1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12)c1ccccc1
",2.2732,0.293528762038,3.0061058214914924
"C[NH+]1CCCCC[C@@H]1C(=O)NCc1noc(Cc2ccccc2)n1
",0.7339,0.8628470098000001,3.9288615742611985
"O=C(NCCc1cccs1)Nc1cccc(-c2nnc3n2CCC3)c1
",3.317,0.725886167731,2.2963449991704064
"Cc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])o1)CC(C(=O)[O-])=N2
",-0.09678,0.58495230078,4.027659953950998
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCC(=O)NC2CCCC2)C1
",0.0072,0.6648379091350001,3.8403664007610896
"N#C[C@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl
",4.11488,0.873020547731,2.9829596468171165
"CCC(C)(C)NC(=O)[C@@H](C)N1CCN(Cc2nccn2C(F)F)CC1
",2.0891,0.8152914779870001,3.056197746010028
"CC1(C)CC(=O)C(/C=N/CCN2CCN(CC(=O)NC3Cc4ccccc4C3)CC2)=C([O-])C1
",0.9619,0.633303773641,3.1491284431067936
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",1.3318,0.7169805781919999,3.9792325888654063
"Cn1c(=O)oc2cc(NC(=O)[C@@H]3C[C@H]3c3cccc(Cl)c3)ccc21
",3.5271,0.773216397268,2.9628473014751613
"CCc1ccc(NC(=O)CNC(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
",3.22582,0.536011773994,2.012833335617508
"COCCN1C(=O)N=C(N)[C@]12CCC[C@H]2S(C)(=O)=O
",-0.2385,0.795242595849,4.547305425956169
"COc1nn(C)cc1C(=O)N1CCN(C[C@@H](O)c2cccs2)CC1
",0.9816,0.882937734029,2.9113517120134484
"CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@H]1c1ccco1
",1.4587,0.7916939518800001,3.5535798291513405
"CN(Cc1ccccc1F)C(=O)COC(=O)c1c[nH]c2ccccc12
",3.1224,0.7165259339,2.0257782134247466
"CCNC(=O)N1CC[C@H]([NH2+][C@@H](COC)C(C)C)C1
",0.0246,0.725712501252,4.3312523909255765
"O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)C1CC1
",3.0363,0.8220957243160001,2.144154133666193
"Cc1c(Cl)nnc2c(C#N)c(-c3ccccc3)nn12
",2.6248,0.678840492005,2.640495097370671
"CNC(=O)NC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1
",2.44624,0.715970962191,2.2500352056661423
"CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NC[C@](C)(O)c1ccc(F)cc1
",2.097,0.8574243480179999,3.354431067625452
"CC(C)(C)Oc1ccccc1NCc1ccccc1N1CCOCC1
",4.3126,0.842717960231,2.0945396977151045
"CCc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",1.9946,0.683802780054,3.9676781672073864
"COC(=O)c1ccc(C[NH2+][C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)[nH]1
",1.6894,0.835422634089,5.576882978065751
"Cn1cc(C[C@H](C(=O)[O-])c2ccc(F)cc2)cn1
",0.6354,0.8106505833740001,3.043155727680505
"Cc1ccc(C(=O)NNC(=O)[C@H](C)n2c(=O)oc3ccccc32)c(O)c1
",1.6307200000000002,0.62338195044,2.7670479449984047
"Cc1cccc(Cn2nc(C)cc2NC(=O)c2ccc(C#N)nc2)c1
",3.0672200000000003,0.7867040572220001,2.3120191668375334
"COc1cc(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
",-1.2741,0.450190217586,3.5164957187224006
"CC(C)N1C(=O)[C@@H]2C[C@]2(c2ccc(N)cc2)C1=O
",1.3037,0.636914616516,3.415953803798418
"C[C@@H]1CN(C[C@@H]2CCCCO2)CCN1Cc1[nH+]ccn1C
",0.9144,0.840103401514,4.22675753932522
"CC1CC[NH+](C[C@@H](O)CNC(=O)NCC2(c3ccccc3)CC2)CC1
",0.6931,0.597327346413,3.9591796592086763
"C=CCc1ccccc1OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
",3.9505,0.373305356858,2.2343887410229115
"O=C(C1CC1)N1CCC[C@H](C(=O)N2CCC[C@H](C(F)(F)F)C2)C1
",2.4359,0.7790557312540001,3.026356015772487
"COC(=O)c1cccc(N2CCC[C@H](c3ccccc3)CC2)n1
",3.6423,0.790458811453,2.4000538657072004
"CCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(Cl)c1Cl
",4.29079,0.6838953247380001,2.9289521590278014
"C=CCCO[C@@H](C)C(=O)Nc1cnn(C(C)(C)C)c1
",2.5578,0.63370360234,3.144761064217633
"CCNC(=O)N(Cc1ccccc1OCC)C[C@H]1CCCO1
",2.7958,0.837289836048,2.572852801732489
"CC(C)n1ccc(COc2ccc(N(C)C(=O)C(C)(C)C)cc2)n1
",4.0519,0.800822725187,2.449365585055107
"C[C@H](CCCO)Nc1ccnc(Cl)n1
",1.7029,0.740395321367,2.9428605796884195
"Cn1cc(/C=C/C(=O)Nc2cc(Cl)ccc2F)c(=O)n(C)c1=O
",1.5284,0.871325044463,2.3292288548596893
"CCc1nn(C)c(OC)c1CNC(=O)c1ccccc1[S@](=O)CC
",2.0486,0.834036386252,3.175316294489797
"CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Cl)cc12
",2.8879,0.826496721763,3.680614927702029
"CC(C)[C@H](C)S(=O)(=O)Cc1ccc(-n2cccn2)cc1
",2.8316,0.845327055211,2.8926941110660422
"CC(=O)N1CCN(c2cc(CC[C@H]3CCC[NH2+]3)ncn2)CC1
",-0.1965,0.8642133662039999,3.8721641684907295
"Cc1cc(Cl)cc2sc(N(CC[NH+](C)C)C(=O)c3ccc4c(c3)OCCO4)nc12
",2.82062,0.668719397875,3.1569658596075296
"C[C@H](Cc1nc2ccccc2s1)N1CCN(C(=O)C(=O)NC2CC2)CC1
",1.6501,0.8360851858670001,2.8535685271189863
"CC[NH2+][C@H](c1ccc(Br)o1)c1ccc(C)cc1F
",3.16232,0.910099402395,3.8075049584497354
"CC[C@](C)([NH2+]Cc1nnc(-c2cccc(F)c2)o1)C(N)=O
",0.5931,0.8294445558619999,3.724340855807761
"C[C@H]1CN(C)CCN1C(=O)c1coc(Br)c1
",1.8182,0.795713328032,3.102499798015942
"CC[NH2+][C@@H](C)c1ccnc(Oc2cncc(Br)c2)c1
",2.6757,0.916616404897,3.8350673990592608
"C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[NH+]1CCC(OCc2ccccc2)CC1
",0.3629,0.7717903805609999,3.935625920920391
"O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
",5.0827,0.35122940581,2.3669054808727927
"CCCCN(C)C(=O)N[C@H](C)c1ccc(CC)cc1
",3.7515,0.807440433972,2.321608523319614
"O=C(Nc1cnc(-c2ccccc2)s1)N1CCO[C@H](c2ccccc2)C1
",4.4155,0.715655251591,2.767622670273129
"CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NC[C@@H]1CCCO1
",1.7598,0.766656030555,3.0903078579544268
"CCC[C@@H](N=[N+]=[N-])n1nnc2ccccc21
",3.0403,0.44187022807,3.4436498740268866
"CN(Cc1[nH+]ccn1C)[C@@H]1CCC(C)(C)[C@H]1[NH3+]
",0.0701,0.817643949491,5.518234807439018
"C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)c1cnn(C)c1-n1cccc1
",3.3681,0.711477720596,3.2995167153332967
"Cc1cc(C)cc(OCC[NH+](C)C2C[C@@H](C)O[C@H](C)C2)c1
",2.15294,0.90161124029,4.336239152191311
"Cc1noc([C@H](C)OC(=O)/C=C/c2csc(C)n2)n1
",2.46054,0.631255948491,3.2106582553727585
"C[C@H]1CC(C(=O)N[C@]2(CNC(=O)OC(C)(C)C)CCCC[C@@H]2C)C[C@@H](C)O1
",3.7798,0.7525240021780001,4.200711781652677
"CC(C)COC(=O)/N=C1\NC(=S)N(C)C12CCCCC2
",2.7003,0.790717302275,3.8372661390380687
"C[C@@H](OC(=O)CC[C@@H]1CCCO1)c1ccc(Cl)cc1
",3.9034,0.7430819527399999,2.783209142367125
"O=C(N1CC[C@H](Nc2ccccc2)C1)C1(c2ccc(F)cc2)CCOCC1
",3.5869,0.874573278469,2.7507680785217405
"[NH3+][C@H](Cc1nccs1)c1ccoc1
",1.2618,0.810627422621,4.08496711242616
"Cc1ccc(C(=O)N2CCC(NC(=O)N[C@H](C)[C@@H]3CCCO3)CC2)cc1
",2.46632,0.866966224581,2.882141247557831
"O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1cc(Cl)ccc1F
",2.2503,0.6881310320899999,2.070639260773433
"CN(C1CC[NH+](Cc2cnc(N3CC[NH+](C)CC3)nc2)CC1)S(C)(=O)=O
",-2.75,0.604714439247,4.672498404110657
"Cc1ccc(F)c(NC(=O)C(=O)N2CCC[C@H](c3nc(C)no3)C2)c1
",2.17024,0.8448528765960001,2.8410180433597367
"O=[N+]([O-])c1cccc(S(=O)(=O)NCCCBr)c1
",1.6581,0.376159866686,2.1420976855194858
"CCCNc1ncc(F)c(-c2ccc(OC)cc2)n1
",3.1132,0.886385097758,2.0003233024988774
"Brc1cn2ccnc2c(NC23CC4CC(CC(C4)C2)C3)n1
",3.8725,0.8678473931280001,4.151873303855243
"O=S(=O)(c1ccc(F)cc1F)N1CCN(c2nc3cccnc3s2)CC1
",2.4804,0.679974740113,2.324963169297341
"CCCc1cc([C@@H]2CCCN2C(=O)c2c(Cl)cnn2CC)no1
",3.4742,0.819886862571,3.2434667492186366
"Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)C2=CC3=C4CCCCC4=N[C@@H]3C=C2)c1
",3.65104,0.7613653608409999,3.706068312448757
"N#CNC(=O)CCOc1cccc(F)c1
",1.1918799999999998,0.604150349024,2.2068803715511702
"CN(Cc1ccccc1)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1
",4.7465,0.387204700524,2.117967002969189
"CS(=O)(=O)NC[C@@]1(O)CCC[NH+](Cc2ccc3nsnc3c2)CC1
",-0.4596,0.686463993114,4.633966079755705
"COc1ccccc1[C@@H]1CC(c2ccc(C)cc2)=Nc2nnnn21
",3.10402,0.734417478768,2.762489501283003
"Cc1nc([C@H]2CCN(C(=O)c3cccnc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
",3.71542,0.6736899749840001,2.71905366895272
"COc1cc(CN2C[C@H]3CCC[NH+]3C[C@H]2C)cc(OC)c1
",0.9552,0.907675378001,4.452828223809348
"NC(=O)[C@H]1C2=C(CCC2)S[C@@H]1NC(=O)COC(=O)CC1=c2ccccc2=[NH+]C1
",-1.787,0.5187963094829999,4.558245243505273
"CCCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",4.668,0.540288281253,2.043355220656805
"Cc1sc2nc3c(C(=O)NCCNc4ccc5ccccc5c4)cccn3c(=O)c2c1C
",4.52114,0.375364065074,2.4676209397203515
"C[C@@H]1CCC[C@@H]1Nc1ccc(OC[C@H](O)C[NH+](C)C)cc1
",1.1713,0.715949583602,3.915686789650288
"COCC[NH+](C)Cc1ccnc(N)c1
",-0.6751,0.684678738532,4.296986023475402
"COc1ccc(CC[NH+](C)C2C3CC4CC(C3)CC2C4)cc1OC
",2.5857,0.864131765482,4.724173941113764
"Oc1ccccc1C1=NO[C@](O)(C(F)(F)F)C1
",1.7675,0.800339103075,3.2321686494154327
"CCO[C@H]1CCC[NH+]([C@@H]2Cc3ccc(OC)cc3[C@@H]2O)C1
",0.7371,0.8746356987270001,4.713544395666657
"Cc1ccc(C(C)C)c(OCC(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)c1
",4.86632,0.477897664152,2.838403173389437
"CSCc1ccc(N[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
",3.2018,0.469030909501,2.733647839624325
"O=S(=O)(/N=C(\[O-])CCc1ncc(-c2ccccc2)o1)C1CCCC1
",2.3054,0.5909482159780001,3.0436301284047342
"C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)[C@@H]1C
",5.2584,0.5941427535589999,3.7088633643172457
"CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2cccs2)cn3C2CC2)CC1
",2.1918,0.60105358351,3.4405700264196053
"CC(=O)[C@H](C)SCC(=O)N1CCC[NH+](Cc2ccc(C)cc2)CC1
",1.32292,0.8516926973610001,4.13318324393481
"COc1ccc(NC2=[NH+][C@@H](c3cccnc3)n3c(nc(C)cc3=O)N2)cc1
",0.47642,0.639330105667,3.7175112812780906
"O=C(Nc1cccc2ncccc12)c1cc(-c2ccco2)n([C@H]2CCS(=O)(=O)C2)n1
",3.3032,0.531280065257,3.027419543975852
"CC(C)Cn1cc(C(=O)NCc2cccc(F)c2)c(=O)c(C(=O)NC(C)C)c1
",2.7116,0.763032404681,2.3316456013428244
"C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1C[NH+]1CCC[C@@H]1C(N)=O
",0.0827,0.733255736815,4.710570230808216
"COC(=O)c1cc(OC)c(OC)cc1NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C
",2.6662,0.680240286722,2.842592642142508
"CCONC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1
",1.9536,0.7596090918809999,2.597023341835273
"CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
",3.3929,0.580932821833,2.328192751763254
"Cc1nc(C[C@H](C(=O)[O-])c2ccccc2Br)cs1
",2.29022,0.868149749069,3.2423354199881977
"O=C(NCC1CCC1)C(=O)Nc1cccc(OC(F)(F)F)c1
",2.44,0.8382984172310001,2.076572587955986
"Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
",1.60086,0.534490976593,2.4714372090273216
"Cc1cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)ccc1Br
",3.95472,0.725651906013,2.1663644393913373
"COCCN1C[NH+]=C(c2ccccc2)N(c2cc(C)cc(C)c2)C1
",1.51424,0.912804051823,3.06197126552848
"Cc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2Cl)cc1[N-]S(C)(=O)=O
",4.35542,0.8052323510670001,3.6443468865242687
"CC(C)c1cccc(O[C@@H]2CCCC(C)(C)[C@@H]2[NH3+])c1
",3.378,0.8732990627299999,3.604559734083104
"CC(=O)c1ccc(F)cc1OS(=O)(=O)c1cn(C)c(C)n1
",1.83792,0.6398795735399999,2.6061015874651368
"CCOc1cc(/C=N/NC(=O)OC)cc([N+](=O)[O-])c1[O-]
",0.757,0.490317220972,2.899572205647848
"C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccccn1
",2.3016,0.692379565958,2.032867088489537
"CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)c1ccoc1
",2.4724,0.8510726850679999,3.3901693940989777
"C[C@H](Cc1cccs1)N(C)C(=O)C1CCOCC1
",2.5641,0.837045907333,2.892934786504034
"Cc1ccc(SCCC(=O)N(Cc2ccco2)c2nc3c(F)cccc3s2)cc1
",6.05242,0.334965267779,2.4281687676750714
"CC(C)(C)C[NH2+][C@@H]1CCNC1
",-0.0422,0.595402483851,4.815128022601202
"Cc1ccc(CCNC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1
",2.10012,0.920100686355,1.9365033356175052
"CCc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1
",4.5095,0.671974738365,2.156418861246305
"C[C@H]1CCC[C@@H](NC(=O)CC2(O)CCCCC2)[C@@H]1C
",3.0126,0.816762188126,3.3913346209220165
"COC(=O)c1ccc(C)c(NC(=O)CC2CCCCC2)c1
",3.69052,0.836334295998,1.7931385356864062
"COc1cc(CNC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)ccn1
",2.6294,0.8453210216979999,2.8464910557855267
"CCC[NH2+][C@@H]([C@@H]1CN(C)CCO1)[C@@H]1CCc2cccnc21
",0.784,0.885758999044,4.613681792535704
"Cn1cnc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nn(-c3ccc(Cl)cc3)c2c1=O
",1.446,0.654618790451,3.5706341504226917
"COc1ccc(C(=O)N/N=C(/C)CC(N)=O)cc1I
",1.2809,0.466667732498,2.4430507534792696
"O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1
",2.9396,0.693486417316,2.551391270519618
"C[C@H](NC(=O)Cn1cnnn1)c1noc(Cc2ccccc2)n1
",0.5243,0.7198408051790001,2.930973268692276
"O=C(Nc1ccccc1OC(F)F)N1CCN(C(=O)C2CCCC2)CC1
",3.1543,0.8769642902060001,2.0913149364491077
"CC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1
",4.0493,0.744738407078,2.3291095310437018
"C[C@@H]1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1O
",2.02,0.6867256705179999,3.0191856006512983
"C[C@H]1CC(C(=O)NCc2ncnn2C)C[C@H](C)O1
",0.6349,0.872266427255,3.381394086372985
"COc1ccc(CCCN(C)C(=O)NCc2ccncc2)cc1
",2.8644,0.848494688011,1.9479705422046043
"CSC[C@@H](C)[NH+](C)Cc1c[nH]nc1-c1ccc2c(c1)OCCO2
",1.6141,0.8500959597300001,4.419458713075184
"C[C@@H](NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cl)s1
",3.0651,0.844470001075,4.5651938571057995
"CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)CC1=O
",2.6918,0.758967046263,3.0675766287185464
"C[C@@H](C[NH2+]Cc1cccc(C#N)c1)C[NH+]1CCCC1
",-0.06352000000000001,0.76047526567,5.066758168290028
"CCOc1cc(C(=O)N(C)[C@@H](C)c2ccc([S@@](C)=O)cc2)ccc1C
",3.96432,0.7570624917550001,2.9792560051549977
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N(C)Cc2nccs2)cc1
",2.60112,0.836126984711,2.889515512918427
"O=C(c1cc(Cl)ccc1Cl)N1CCC[C@@H]1c1cccs1
",5.0322,0.7264322973899999,2.4650488258249648
"O=C(NCc1nncn1C1CC1)Nc1cccc(Cl)c1F
",2.7272,0.90736869691,2.3885325382939695
"CCc1cn(-c2ccc(N)cc2)nn1
",1.4119,0.732350975764,2.1927602010767533
"CCCn1c(C)nnc1CSCc1csc(-c2ccoc2)n1
",4.14642,0.62456723034,2.851466386032911
"CC[NH2+]C[C@]1(c2ccc(F)cc2Cl)CCC[C@@H]1C
",3.1202,0.85451248866,4.165842394065292
"CCOc1ccc(Nc2ccc3nnc(C(F)F)n3n2)cc1C
",3.51262,0.7616033819329999,2.4942630865833006
"C[C@H]1CN(C(=O)C(=O)Nc2ccccc2)CCO1
",0.8724,0.7618559090170001,2.411099492386386
"CC[C@H](NC(=O)N1CCC[NH+](C(C)C)CC1)c1ccc2c(c1)OCCO2
",1.6175,0.86321489869,4.032795925312507
"O=C(NCC1([O-])CCC1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F
",2.0879,0.903968267945,3.632606565223037
"Oc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
",4.2624,0.574042953079,2.2819806352932663
"O=C(C[C@H]1CCCCC[NH2+]1)c1ccc2ccccc2c1
",2.9186,0.845849339966,3.4244060892573405
"C[C@]1(c2ccccc2)C[C@](O)(C(F)(F)F)N(C(N)=O)N1
",1.4417,0.739173178539,3.8125037155693153
"CCOC(=O)Nc1cccc(/N=C/c2cc(OCC)ccc2O)c1C
",4.41832,0.729064933,2.369093653759061
"C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1)c1ccccc1
",4.569,0.667724576417,2.0646719898003365
"CCN[C@]1(C#N)CC[C@@H]([NH+]2CC[C@H](C)C2)C1
",0.33548,0.738964957101,5.664251558275128
"Cc1noc(C)c1CN1CCN(C(=O)[C@@H](C)CCOc2ccccc2)CC1
",3.04084,0.7402629507809999,2.661870990799338
"Cc1onc(-c2ccccc2)c1C(=O)NC(C)(C)CC(C)(C)C
",4.59462,0.857702032455,2.2427216588299133
"NC(=O)c1cc2cc(Cl)ccc2oc1=[NH2+]
",-0.1551,0.7272388503,2.914250942443692
"CCOc1ccc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1OC
",2.6812,0.7734218776270001,3.7441749983097568
"C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1c(C)nn(CC)c1C
",3.74854,0.757095025871,2.2810632763104213
"Cc1nnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc12
",4.54752,0.511506762293,2.4835189631478727
"COc1cc(Br)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC
",3.3939,0.707872981837,2.200599807991868
"Cc1ccc(-c2[nH]ncc2C(=O)N[C@H](C)c2ccc(F)cc2)cc1
",4.0152199999999985,0.7346595364049999,2.4247876848641283
"O=C(NCc1nccc2ccccc12)N[C@@H](c1ccccc1)c1ccccn1
",4.2186,0.532139481903,2.635154174432809
"O=C(NCc1cn(-c2ccccc2)nn1)[C@H]1C[C@@H]1c1ccc(Cl)cc1
",3.3406,0.751647231953,2.8604081684228344
"CN(Cc1[nH+]ccn1C)C(=O)[C@@H]1CC(=O)Nc2ccccc21
",0.9236,0.929229984917,3.943279033565173
"Cc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2)n(C)n1
",2.27362,0.934234228444,2.4221363488282783
"Cc1cccc2c(=O)n(C/C([O-])=N/c3ncn[nH]3)cnc12
",-0.08648,0.549391533973,3.111355158893708
"Cc1ccc(-n2ccnc(SCC(=O)Nc3ccccc3F)c2=O)cc1
",3.41082,0.686133831216,2.0734122337464047
"Cn1cc(C[NH+]2CCN(c3nc4ccccc4o3)CC2)c(-c2ccc3c(c2)OCCO3)n1
",1.9046,0.534594603639,3.4996326735700265
"Clc1ncc2c(n1)NCCN2
",0.9674,0.5782685818909999,3.330372932451075
"Cc1oc(-c2ccc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)nc1COc1ccccc1
",5.3471199999999985,0.55613090305,2.8767540884680987
"CC1(C)CCC[C@@H]1Nc1cccc[nH+]1
",2.4913,0.7625869777,4.505445195073035
"C[C@H]([NH2+]Cc1ccccc1C[NH+](C)C)c1ccc(F)cn1
",0.6898,0.8201741269339999,4.471286717427146
"C[C@H](SCC(=O)NNC(=O)c1cccs1)c1cccs1
",3.065,0.820555632096,2.948677975622536
"CC[NH2+][C@@H](Cc1ccc(CC)cn1)C1CCC(CC)CC1
",3.3548,0.8039307585500001,3.6894505375053743
"Cc1ccc2cnn(CCCNC(=O)c3ccccn3)c2c1
",2.55982,0.734158078413,2.1238726360329103
"O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1
",3.4839,0.695514381612,2.678850245572283
"CCOC[C@H]1CCN(C(=O)Nc2ccc3ccn(CC(=O)NC)c3c2)C1
",2.2776,0.833390356819,2.8739766352270957
"Cc1cccc([C@@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)c1
",3.46892,0.8045337751520001,3.372411117774437
"COc1cccc(N2C(N)=[NH+]C[C@@]2(C)C(C)C)c1
",0.3252,0.828613574701,3.850975325796673
"O=C(CCSc1ccccn1)Nc1ccc(-c2ncc[nH]2)cc1
",3.5926,0.6628524205290001,2.2439748408471374
"CCOc1c(/C=C2/C(=O)N(c3ccc(Br)c(C)c3)C(=O)N=C2[O-])cccc1OC
",3.47382,0.626449310542,2.9289662676750723
"COC(=O)c1c(C2CC2)csc1NC(=O)c1cc(C(C)C)no1
",3.7758,0.8166333030399999,2.5950980147320752
"CCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)sc1Cl
",3.6278,0.816363834288,2.7156482019116464
"Cc1ncccc1NC(=O)C(=O)NC[C@@H](C)[NH+]1CCC(C)CC1
",0.14802,0.7095257439079999,3.9907935650470394
"C/C=C(/C)C(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",2.8309,0.7747640193080001,3.007697747429677
"COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1
",3.6317,0.513351418336,3.510961493258227
"Cc1cc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)ccn1
",2.08302,0.8815786547069999,2.014962128743065
"O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)C(=O)N1CCCC1
",1.8025,0.853725468148,1.978835851561259
"Cc1cc([C@@H](C)NC(=O)Nc2cccc(Cn3cncn3)c2)c(C)o1
",3.41894,0.730521247054,2.7829274381902582
"CC(C)(c1ccccc1)c1nnc(NC(=O)C(=O)NC2CCCC2)s1
",2.8613,0.817171699394,2.3906477692210637
"CCc1nc(C[NH+]2CCC[C@@H](NCCc3ccccn3)C2)no1
",0.4066,0.790851202474,4.2753348134454034
"O=C(NCCc1nccs1)N(Cc1ccc(F)cc1F)C1CC1
",3.338,0.8625229779420001,2.4122384711986857
"O[C@@]1(C[NH2+]C2CC[NH+](Cc3cccc(F)c3)CC2)CCOC1
",-0.9122,0.691454106453,4.937913447336884
"Cc1c(N/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C
",2.36722,0.361594630634,2.617586115775365
"CCN(C(=O)NC1CC[NH+](CC(C)C)CC1)[C@@H](C)c1cccc(OC)c1
",2.491,0.781993233133,3.892182560383018
"C[NH+]1CCC[C@@H](CNCc2nc(C(C)(C)C)cs2)C1
",1.4549,0.8840947291850001,4.497152393455661
"Cc1ccc(N2C[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1F
",2.63832,0.797513432473,3.0259214685949383
"CCn1cc(NC(=O)N[C@@H](CCO)c2cccs2)ccc1=O
",2.1749,0.764742105958,2.8867616638381257
"CC[C@H]1C[NH2+][C@@H](C)CN1Cc1cc(C)nc2ccccc12
",2.0893200000000003,0.939839195824,3.8707930500440084
"C=CCN(Cc1ccccc1)C(=O)N[C@@H](C)c1cc(C)oc1C
",4.35524,0.7718693665620001,2.7308325073547297
"C[C@H](Cc1cccs1)N(C)C(=O)c1ccc2ccccc2n1
",3.9995,0.703794175434,2.6499626918423798
"c1ccc(-c2ncc(C[NH2+]C[C@H]3CN4CCCC[C@@H]4CO3)s2)nc1
",1.5218,0.901180052933,4.145668002832626
"C[NH2+][C@H]1CCN(CCc2ccc(F)cc2C)C1
",0.94412,0.838237208883,3.563084075836838
"CCc1cnc([C@@H](C)NC(=O)c2ccc(-c3cscn3)cc2)s1
",4.32,0.719259487035,2.9334638229141716
"O=C(Nc1cccnc1-n1cncn1)N1CCc2c(Br)cccc2C1
",3.015,0.711360952482,2.5381673584105737
"CC(C)(C)C(=O)CC1(O)CCCCC1
",2.6869,0.737248889268,2.5759421241536766
"CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(CC)cc1
",3.5773,0.7902968351369999,2.578116136266596
"Cc1ccc(-n2cnnc2SCC(=O)N[C@H]2CCCC[C@H]2C)c(C)c1
",3.67114,0.8062503392129999,2.9905666896238037
"COc1ccc(NC(=O)c2ccc(O)c(Cl)c2)cc1
",3.3065,0.888960830554,1.5344483629729933
"CCOc1ccc(N2C(=O)[C@@H]3C(C(=O)OC)=NN(c4ccc(Cl)cc4)[C@H]3C2=O)cc1
",2.6459,0.536211094465,3.1151996161961844
"Clc1ccc2c(NCc3ccccn3)ncnc2c1
",3.2903,0.779808320067,2.0165483940739684
"O=C(NCc1ccc(C(F)(F)F)cc1)c1ccnc2c1OCO2
",2.7591,0.937801080141,2.397749003743065
"CC[NH2+][C@H](c1ccc(OC)c(Cl)c1)c1ccc(C)cc1F
",3.46882,0.879518420209,3.3734220229165146
"N=C(/C(C(=O)c1ccccc1)=C(\[O-])c1ccccc1)c1nonc1N
",1.6741700000000002,0.318720717892,2.9251405102828176
"CC[NH2+][C@@H](C)C(=O)NC(=O)NC
",-1.5862,0.5115088987849999,4.160785575255237
"CCNC(=O)c1cccc(CNC(=O)N2CCOC[C@@H]2C2CC2)c1
",1.7567,0.869971995927,2.738785874909377
"CCc1onc(C)c1[C@@H]1CCCN1S(=O)(=O)c1ccc(C)c(C)c1
",3.68806,0.822012742842,2.91323377700728
"O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1F
",2.9989,0.8133143323909999,3.992597658035187
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)CCc1ccc(C#N)cc1
",3.98868,0.803679103422,2.6120274833009858
"CCS(=O)(=O)[N-]c1ccc(NC(=O)c2cccc(C)c2O)cc1C
",3.61624,0.840876426142,3.0144612063568825
"COCC[NH+]1CCC(CNC(=O)Nc2cccc(Cl)c2)CC1
",1.4028,0.7477513814769999,3.3456903901537904
"CCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(OC)cc2)cc1
",4.3994,0.742760994997,2.549720567232628
"Cc1ccc(N(CCC#N)C(=O)CSC2=N[C@H](C)CS2)cc1C
",3.77462,0.78914875661,3.4075784208162703
"c1ccc2cc(NCc3ccncc3)ccc2c1
",3.8469,0.720758002387,1.6737615798380698
"CCN(C(=O)C1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",0.9466,0.823651148385,2.4005846662914627
"O=C1/C(=C\c2cccs2)COC/C1=C\c1cccs1
",3.8759,0.758690431047,2.8912717457223214
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(N)cc1
",0.5246,0.70615625515,4.774960007823701
"CC[C@H](Cc1ccccc1)NC(=O)N1CCC[C@H](C)C1
",3.4492,0.876856705818,2.645165467918257
"C[C@H](Oc1ccc(F)cc1Cl)C(=O)N[C@@H](C)c1ccccn1
",3.5188,0.8949546317779999,2.729208776710326
"Cc1ccc(CNC(=O)c2occc2C)c(OC(C)(C)C)c1
",4.0037400000000005,0.895337630929,2.3059018187252183
"COC(=O)c1ccc(OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1
",2.5469,0.847533222825,2.5076173029276294
"COc1ccccc1NC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1
",2.6372,0.8789307370749999,2.2800363535085784
"CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2CC[NH+](C)C)cc1
",0.0489,0.615698538399,3.882112510966308
"C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1ccc(OC)cc1
",3.7495,0.7269795281,3.2681798339449992
"CC(/C=C1\SC(=S)N(CCCC(=O)N2CCC(C)CC2)C1=O)=C\c1ccccc1
",4.8728,0.457860367291,2.5039525387820127
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccnc(OCc2ccccc2)c1
",5.34652,0.396034184409,2.3503078962420894
"CCCn1c(C)cc(-c2csc(NC(=O)CCc3cccnc3)n2)c1C
",4.6047400000000005,0.6333327031679999,2.328740923975096
"COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCc1cccc(C)c1
",6.05442,0.294331140773,2.3295868616537856
"CCCNC(=O)[C@@H](C)NC(=O)/C=C/c1ccccc1
",1.7307,0.771159970132,2.2775110855614376
"CC[NH+](CC)[C@@H](CNC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Cl
",2.8562,0.675771939312,3.498464597192944
"Cc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
",3.66552,0.486266268355,2.7938860401574455
"Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3nc(-c4ccccc4)nn32)cc1C
",3.08394,0.738164083036,2.991716944845292
"CCNC(=O)Cc1cc(-c2ccc(C)cc2)on1
",2.32862,0.898772125046,1.9748145210145367
"C[C@H]1CCN(C(=O)c2ccc3nncn3c2)[C@@H](C)C1
",1.9899,0.7897814997560001,3.2987758090337937
"O=C(c1ccccc1Cl)N(Cc1ccc(F)cc1Cl)c1ccccn1
",5.3745,0.593952161946,2.091802915483252
"C/[NH+]=C(/NC[C@H](C)Oc1ccccc1C)NC(C)C
",0.41632,0.544798409214,3.4961804168107404
"Cc1ccc(C(=O)C2CCN(C(=O)N[C@H](C)c3nncn3C)CC2)cc1
",2.48902,0.853831492995,2.732697576189132
"CC(C)CC[C@H](C)[NH2+][C@@H]1CS[C@@H](C)C1
",2.2685,0.747213157936,5.078608185020734
"C#CCCOc1ccc(CN2CC[C@H](C[NH+]3CCCC3)C2)cc1
",1.5893,0.6134863721280001,3.9034575497755455
"COc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1
",2.5493,0.87250093469,1.7690552403916049
"CC[NH+](CC)CC[C@@H]1CCC[C@@H]1O
",0.4622,0.653810387233,4.814646102697589
"CN(CCC#N)C(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1
",2.58928,0.817801497625,2.5296814217028856
"CC[C@H]1CN(Cc2cccc(Cl)n2)[C@H](CC)C[NH2+]1
",1.6712,0.849947067939,4.3915272085449315
"CCn1c(C)nnc1CS[C@@H](C)c1ccccc1C
",3.90924,0.801171696267,2.9381763976078834
"Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCCCC2
",4.3741,0.404232779889,2.712281509159705
"Cc1ncsc1C(=O)N[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccc(F)cc1
",3.44972,0.472935155479,3.18857168376981
"NC(=S)N/N=C/Cc1nnnn1-c1ccc(Cl)cc1
",0.6772,0.4979130150330001,2.6349053537809284
"COc1ccc(C)cc1NC(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C
",4.52314,0.476351897703,2.251916435697888
"Cc1occc1C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
",4.10392,0.7422503029109999,2.259212554857962
"C=CCNC(=O)c1csc(-c2ccnc(N3CCCCC3)c2)n1
",3.1112,0.8459360517010001,2.3814130221127545
"Cc1nc(N2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)c2cc[nH]c2n1
",1.83562,0.879903941121,2.8945344065368652
"CCOC(=O)c1c(NC(=O)CCCO)sc2c1CCC2
",2.1245,0.791668491716,2.148130905281548
"CC[C@H](NC(=O)N1CCSCC1)c1cccc([N+](=O)[O-])c1
",2.8043,0.680851968584,2.789018920816977
"C[C@H](NC(=O)Cc1ccc2c(c1)CCC2)C(=O)NCc1ccco1
",2.1319,0.8572770583570001,2.5650281826016865
"C[C@@H](NC(=O)NC[C@@H]1CCC[C@@H]1O)c1ccc(OC(F)F)cc1
",2.8092,0.747031869557,3.1384182705817816
"O=C([O-])c1cc(F)cc(-c2cc3ccccc3s2)c1
",3.0709,0.709746163059,2.53891304608862
"Cc1cccc(OCCCSC2[NH+]=c3ccccc3=[NH+]2)c1
",-1.1050799999999998,0.699371949568,3.670765456660456
"O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cc(Br)c(Br)s1
",4.2505,0.6202793085320001,3.8407685363740023
"CS(=O)(=O)[C@@H]1CCC[C@H](NC(=O)Nc2cnc3ccccc3c2)C1
",2.7121,0.889234352022,3.0476305593937143
"O=C(NC(C1CC1)C1CC1)[C@@H]1C[C@H]1c1ccccc1Cl
",3.7483,0.853205088195,3.0617419282999823
"Cc1cc(F)cc(NC(=[NH2+])C(C)C)c1
",1.35962,0.548292001697,2.993089317500869
"CCC[C@@H](C)NC(=O)Cn1ccc([C@@H](C)[NH3+])c1
",1.0958,0.775685261017,3.8791120649641018
"CCc1c(N)cnn1-c1ccc(C)cc1
",2.32532,0.811040473715,2.109248503419302
"CCc1cccc(OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
",4.2982,0.464856607054,2.0611185692306275
"COc1ccc(/C=C/c2nc(-c3ccc(C)cc3)no2)cc1
",4.2240199999999986,0.693057211762,2.0358500398790653
"O=C(CC1CCSCC1)N1CCc2c([nH]c3ccccc23)C1
",3.5859,0.8966611863439999,2.5858888009737395
"OC[C@]1([NH2+]C2CC2)CC[C@@H](n2cc(C(F)(F)F)cn2)C1
",1.0838,0.883360740606,4.765039490737544
"Cc1cccc(C)c1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1
",4.11354,0.865572659441,2.2893331993240924
"CCOC(=O)/C=C/c1ccc(NC(=O)C(C)(C)F)cc1
",2.9495,0.659499643748,2.1721850261606668
"Nc1ccc(CCC(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)cc1
",3.9026,0.656469723861,1.8707425298853584
"Cc1cc(N)ccc1NC(=O)CN1CCO[C@@H](C#N)C1
",0.7401,0.806676726706,2.930702657519589
"Cc1ccc(NC(=O)CN(C)[C@H](C(=O)NC2CC2)c2ccc(F)cc2)nc1
",2.41932,0.785040402701,2.640668417372764
"[NH3+][C@@H]1CC(=O)N(C2CCCCC2)C1
",0.1619,0.634227385279,3.574866729452093
"O=C(CNC(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1)Nc1ccccc1
",3.1947,0.718874228144,2.900414182233397
"COc1ccc(C)c2sc(N3CCN(C(=O)[C@@H]4CCCN(S(C)(=O)=O)C4)CC3)nc12
",1.93352,0.709143755993,2.899239741020187
"O=C(c1nccn2ccnc12)N1CCC[C@@H]1c1nc2ccccc2s1
",3.3163,0.546953497867,3.0119351802768755
"COc1ccc(N2C[C@H](C(=O)NCC[C@H](O)c3cccc4ccccc34)CC2=O)cc1
",3.4412,0.603222513074,2.8492728047786287
"c1ccc(CCCc2nnc(SC[C@H]3CCCO3)o2)cc1
",3.516,0.715743145112,2.682436801241637
"Cc1ccc(NC(=O)C[NH+](C)Cc2cc(C)on2)cc1
",0.94484,0.865551421466,3.5224650201569507
"CC[C@H](C#N)C(=O)NCCC(=O)NC1CC1
",0.32108000000000003,0.695637859852,2.7506293637989963
"Cn1cc(C(=O)N2CCCC[C@@H]2Cc2ccccc2)cn1
",2.6575,0.865073831619,2.482440260077885
"Cc1ccc(-n2cc(CNc3ccc(-n4nc(C)cc4C)cc3)cn2)cc1
",4.59536,0.542860779324,2.1656336541457133
"CC(C)[C@H](C(=O)OCC(N)=O)c1cccc(Cl)c1
",2.1081,0.835831506437,2.5841896507574265
"N/C(CCCSc1ccccc1[N+](=O)[O-])=N\O
",2.2135,0.154662795993,2.3993241923151882
"CC(C)c1ccc(/C=C/C(=O)NC2N=NN=N2)cc1
",3.056,0.816837996501,2.9629463794219535
"C[C@H](CCCO)[NH2+][C@@H]1CCc2c(Cl)cc(Cl)cc21
",2.7051,0.854992712841,4.2854482402191385
"CC(C)C[C@H]1COCCN1C(=O)NC1CC[NH+](CCc2ccncc2)CC1
",1.1279,0.793741616118,4.064767494295841
"O=C(c1cc(Br)c[nH]1)N1CCCCC1
",2.4033,0.8236779059780001,2.131947893384446
"CCN(CCC#N)Cc1nc(N)nc(Nc2ccc(F)cc2)n1
",2.07208,0.809151534399,2.4457376427963187
"O=C(Nc1cccc(-c2nnco2)c1)N1CCN(Cc2ccncc2)CC1
",2.4813,0.764561381975,2.278459038761099
"COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2OC)N2N=C[N-]C2=N1
",3.0485,0.571991387004,3.6656167412821037
"Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1
",3.39264,0.8073022576250001,2.015695044662662
"COc1c(C[NH+]2CCC(C(=O)NC(C)C)CC2)c(C)nn1C
",0.05662,0.830661031523,3.7441941264175274
"COc1ccccc1[C@H](NC(=O)c1ccncc1)c1noc(C)n1
",2.3010200000000003,0.7755457491150001,2.8279104568491764
"CCN(C1CCN(C(=O)CCOc2c(C)cccc2C)CC1)S(C)(=O)=O
",2.34484,0.7267333232590001,2.378056791738849
"C[C@H]1CCC[C@H](NS(=O)(=O)Cc2cccc(N)c2)[C@@H]1C
",2.5129,0.8374453843240001,3.2049890700972874
"C[C@H](OC(=O)[C@@H](OC1CCCC1)c1ccccc1)[C@H]1CCCO1
",3.7976,0.7258116434469999,3.4455544107941813
"Cc1cc(=O)c(C(=O)Nc2ccc(Cl)nn2)nn1-c1ccccc1F
",2.3757200000000003,0.7755419624330001,2.367924642770051
"Cc1ccc(Cl)cc1NC(=O)Nc1nnc(N2CCCC2)s1
",3.74412,0.868719288202,2.1304508297142317
"O=C(Cn1nnc(-c2cccs2)n1)Nc1ccc(F)cc1Cl
",2.8328,0.7886993494600001,2.214527752791154
"CC(C)N[C@](C)(C#N)CSC[C@H](C)CO
",1.62828,0.7037216205410001,3.8111069271139817
"C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)C(C)(C)O
",-0.9602,0.6692393790169999,4.589312163800375
"CCCNC(=O)Nc1c(C)cccc1C(C)C
",3.64992,0.7982699555589999,1.8416812975596193
"CC[C@](C)([C@@H](O)C1CCOCC1)N1CCOCC1
",1.2748,0.83301062538,3.674844855603755
"Cc1ncc([C@H](C)[NH2+]CCOc2ccccc2C)s1
",2.46334,0.8233321410269999,3.6716058605977206
"C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N(C)c1ccccc1
",4.7922,0.452965827721,2.78782903275738
"C[C@@H]1C[C@H]1NC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
",2.6059,0.900301787165,2.7411942025856733
"Cc1cc(S(=O)(=O)NC2CCCCCC2)c(C)cc1Cl
",3.95794,0.828749442317,2.051617054132697
"Cc1ccccc1Cc1noc(CN2C[C@H](C)O[C@H](C)C2)n1
",2.57802,0.8664431558619999,3.009779160424971
"CCc1nsc(NC[C@H]2CN3CCCC[C@@H]3CO2)n1
",1.7657,0.918529656294,3.549539911597896
"COc1cc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O
",5.1941,0.447968618409,2.734828554988482
"Brc1cc(C[NH2+]CCSc2ccccc2)cs1
",3.3663,0.6228841574530001,3.3634902741482486
"Cc1cccnc1CC(=O)CCC1CCCCC1
",3.86212,0.7628831434289999,2.1963772603114418
"COc1ccc2ccccc2c1/C=[NH+]/CCN1Cc2ccccc2C1=O
",2.0039,0.722718719412,2.9156209874393704
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1
",2.3548,0.860700545139,2.085929489463661
"CCC[C@@H](C)[C@@H](CC)[NH2+]C1CCC(O)CC1
",2.0681,0.720420589099,4.551198184680453
"CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4F)cc3)C(=[NH2+])N21
",0.8465,0.30731869398,3.2077729783509934
"O=C([O-])Cc1ccc(-c2cccc(F)c2F)cc1
",1.9242,0.83583895604,2.2442631182996067
"CCc1ccc(-c2noc(N)c2-c2ccccc2)o1
",3.7462,0.750292093444,2.292637195272769
"CC(C)NC(=O)C[C@@H](C)NC(=O)N[C@H](C)CO
",-0.0304,0.5449939831239999,2.9602862212426064
"Cc1ccc2ncc(C(=O)N(CC3CC3)c3cccnc3)n2c1
",3.09452,0.734738580986,2.6233041086381697
"COc1ccc(OC(F)F)c(/C=C(/C#N)C(=O)Nc2ccncc2)c1
",3.23728,0.631565785489,2.361877829583236
"CC(=O)N1CC[C@H](C(=O)Nc2ccc(Br)c3ccccc23)C1
",3.4092,0.8734207827830001,2.4082408201656698
"CNC(=O)CC1CC[NH+](Cc2cc(OC)c(O)cc2[N+](=O)[O-])CC1
",0.24,0.521211219177,3.6879516851088994
"[O-]c1nnc(-c2cccs2)c2c1Nc1nnnn1[C@H]2c1ccc(Cl)cc1Cl
",3.2667,0.462350441127,3.9584822871952485
"Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCC(=O)c2ccc(F)cc2)c(C)c1
",2.9432400000000003,0.418414424179,2.6504691427681024
"Cc1cccc(C2=N/C(=C/c3cccc(Br)c3)C(=O)O2)c1
",4.10202,0.58590218948,2.169828235816784
"C[C@@H]([NH2+]C1C(C)(C)C1(C)C)c1ccc(S(C)(=O)=O)cc1
",2.1491,0.928569733075,3.610526558618489
"C[C@H](CCOc1ccccc1)C(=O)N[C@@]1(C#N)CCSC1
",2.60708,0.8747730783580001,3.3398045885055487
"Cc1cc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)c2ncccc2c1
",2.29582,0.925390563059,2.675414405334177
"O=C(c1ccoc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
",3.9661,0.688328103176,2.1743678681932743
"CCC[NH2+][C@H]1[C@H]([NH+](C)C)CCCC1(C)C
",0.0516,0.6782778347059999,5.7697660099542185
"C[C@@H]1c2ccsc2CC[NH+]1[C@@H]1CCC(=O)C1
",1.3717,0.78962230163,5.04852986802317
"C/[NH+]=C(/NC[C@@H]1CCN(CC(F)(F)F)C1)N1CCC[C@@H](C)C1
",0.2585,0.591577263227,3.980603732574133
"Cc1nc(-c2cccc(CNC(=O)c3cccc(C)c3O)c2)n[nH]1
",2.72414,0.685239014039,2.164951582270561
"CN1N=C(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CCC1=O
",2.0697,0.850025462068,3.432495916117041
"CC1CCN(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)CC1
",3.6228,0.866578662533,1.867664242117108
"CCc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1
",3.4988,0.729262785894,3.5632977841501123
"CC[C@@H](NC(=O)N[C@H](CO)c1ccccc1F)c1ccc(C)c(F)c1
",3.75712,0.7225735760619999,2.956520130671425
"CCSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2
",3.9564,0.455284543232,3.5338171244577605
"COc1cc([C@@H]2Nc3ccccc3C3=[NH+]CCCN32)cc(OC)c1OC
",1.3696,0.8779480862000001,3.6115251757676345
"C[C@H]1OCC[C@H]1C(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1
",1.9731,0.891955465298,3.2620185838377846
"CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Cl)c1O
",4.9038,0.721773331745,2.368219874079045
"COc1ccc2[nH]cc(CCNC(=O)c3ccc(F)cc3)c2c1
",3.2881,0.74641623237,1.824553059687121
"O=[N+]([O-])c1ccc(O)c2c1[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Br)cc1)N2
",4.8894,0.318687477276,3.5766744661907275
"CC1(C)CN(C(=O)Cc2csc(-c3ccccn3)n2)CC[S@@]1=O
",2.1171,0.854677250475,3.45614367229556
"CCn1nc(C)cc1CNc1cc(C(F)(F)F)ccc1C
",4.15074,0.8829927330339999,2.2567917985698216
"COc1ccc(S(=O)(=O)N2CCS[C@@H]2c2cc(Br)ccc2OC)cc1
",3.9026,0.677335694675,2.6786481532498474
"COC1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2N)CC1
",0.4286,0.7208141415629999,3.9810079645610768
"CN(C)c1ccc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1
",3.5627,0.852351040268,2.356683153249847
"N/C(NCCc1csc(-c2ccccc2)n1)=[NH+]\C[C@@H]1CCCO1
",0.5165,0.543419343002,3.490186509051563
"C[C@@H](CNC(=O)N1CCOc2ccccc2C1)c1ccsc1
",3.4558,0.921927704522,2.8121675338753462
"N#C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
",2.79138,0.652821817155,2.6566516351019835
"Cc1cnc(CNC(=O)[C@@H]2C=NN=C2C2CCCCC2)cn1
",2.03812,0.927914108791,3.607884360798424
"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",3.1696,0.7056741218699999,2.186658383059685
"O=C1N[C@H](c2cccs2)c2c(-c3ccco3)n[nH]c21
",2.564,0.750522039675,3.3603121792790414
"CCN(Cc1cccs1)C(=O)N[C@@H]1CCN(c2ccccc2)C1=O
",3.0851,0.8958264282539999,2.7262696541735902
"O=C(c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)N1CCCC1
",3.3352,0.877144103502,2.0358396977151045
"Cc1ccc2c(COc3ccc(C(N)=O)cc3)cc(=O)oc2c1C
",3.08774,0.738765401938,2.0480015755169987
"Cc1ccc(OC[C@@H]2CSc3ccccc32)c([C@H](C)[NH3+])c1
",3.5662199999999995,0.9142724079,3.6490376654286267
"Cn1c(=O)c2sccc2n2c(C[NH+](C)CCCCc3ccccc3)nnc12
",1.6803,0.498996442808,3.7427982635266113
"O=C(NCc1ccc(Cn2cccn2)cc1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
",3.1384,0.641172697583,3.295814959080679
"Cc1ncc(C[n+]2csc(CCOS(=O)(=O)[O-])c2C)c(N)n1
",0.09224,0.459579059028,3.643197972571372
"COC(=O)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2C1
",2.3178,0.6939246725730001,3.261941712468154
"Cc1ncc(C[NH2+][C@@H]2CCC[C@H](S(C)(=O)=O)C2)n1-c1ccccc1
",1.59992,0.9001370248549999,4.139798885185568
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccs3)CC2)c(C)c1
",2.45444,0.500483372549,2.3780883184524773
"C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)n1c(N)nnc1SCc1ccccc1Cl
",4.81768,0.475761470919,3.0886499563399394
"CC(C)C[C@@H](C[NH3+])C(=O)N[C@H]1CCCc2ccccc21
",2.0844,0.852678934285,3.4036207744538274
"CC(C)(C)OC[C@H](O)Cn1c(C2CCCCC2)nc2ccccc21
",4.26,0.8546718153180001,2.7612064631446724
"C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)c1ccccc1
",5.2808,0.560362811615,3.914560394357128
"ClC[C@H]1CCCN1c1nc[nH+]c2c1CCCC2
",1.9821,0.757896496467,4.311777345067608
"C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2n1C(F)F
",3.7529,0.598100471409,2.752527577455925
"CCC[C@H](NC(=O)c1ccc(F)c(OC)c1)C(=O)OC
",1.9058,0.814815422255,2.301762456054385
"C[C@@H]1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)C[C@@H]1O
",2.2876,0.879635159117,3.124995292007333
"O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccccc1[N-]S(=O)(=O)c1ccccc1
",4.6714,0.450386583941,2.9819129343716284
"C[C@@H](CNC(=O)N[C@H]1CCSc2ccc(F)cc21)Nc1ccccc1
",4.1624,0.7220732908859999,3.0836287427115585
"NC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
",1.3063,0.645387994055,1.88070445935905
"COc1c(C)cc(S(=O)(=O)NCC[C@@H](O)c2cccs2)cc1C
",2.7755400000000003,0.7960362382189999,2.835086799937148
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)Nc1cncc(C(=O)[O-])c1
",-0.4256,0.758224440604,3.982390005223058
"C[C@@H]1CCC[C@@H](C)N1C(=O)CSCCn1c(=O)oc2cccnc21
",2.5122,0.774964265686,3.4089846317919044
"CCOC(=O)c1cc(C(=O)Nc2nc(C)cs2)cc([N+](=O)[O-])c1
",2.78872,0.507588664759,2.1289068059408667
"Cc1ccc(CSc2nc3ncc4c(n3n2)CC(C)(C)CC4=O)cc1
",3.88012,0.6478798890590001,2.6352898060574645
"CN(c1cccnn1)C1CC[NH+](Cc2ccc(C#N)o2)CC1
",0.62498,0.912593170748,4.174200280263681
"CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N1CC[C@@H](C)[C@H](O)C1
",1.8094,0.887083078947,3.0818898334026987
"CC(C)Oc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
",2.0512,0.838302417005,1.761909727066941
"Cc1noc(C)c1[C@@H](C)NC(=O)CSc1nc2ccccc2s1
",3.87064,0.686852330732,2.8434897077985166
"C[C@@H]1C[C@@H](C)CN(C(=O)CCn2cc(C(=O)[O-])cn2)C1
",0.1412,0.805071525617,3.5312162739543265
"COc1cc([C@@H]2CC(O)=Nc3c2cnn3C)ccc1OC(F)F
",3.1537,0.925265829925,3.3946365938931926
"O=C([O-])[C@@]1(Nc2ccc(Cl)c(Br)c2)CCCOCC1
",2.2036,0.913032421166,3.4271311145890135
"CC(C)Cn1c(C[NH+]2CCC([C@@H](C)N3CCOCC3)CC2)cnc1S(C)(=O)=O
",0.4582,0.7179641965770001,4.274582804931134
"CCc1ccc(C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)o1
",0.8009999999999999,0.8801109635359999,3.5568809645251345
"CCCc1ccc([C@]2(O)CCc3ccc(OC)cc32)cc1
",3.8298,0.894456664048,2.6969997682746047
"CCOc1ccc(NC(=O)C(C#N)=C2CCCC2)cc1
",3.4179800000000005,0.659534774178,2.2357368480230164
"CC(C)(C)OC(=O)Nc1ccc(Cl)cn1
",3.082,0.793983713219,1.931139657265456
"C[C@@H]([NH2+]CC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(F)cc1
",1.7512,0.814658426815,3.484747944998404
"O[C@](Cn1cncn1)(c1ccc(F)cc1)c1ccccn1
",1.7483,0.798424487227,2.941294988955564
"CCN(C(=O)[C@H](C)[NH+]1CCC(C(=O)N2CCCC2)CC1)c1ccccc1
",1.3453,0.872964504058,3.657573516723975
"COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1
",2.9358,0.4680371124,2.94886179225856
"CC1CC[NH+](CN2C(=O)[C@@](O)([C@@H]3SC(N)=NC3=O)c3ccccc32)CC1
",-0.5502,0.68497438367,4.657023934881614
"COc1cccc(C[NH+]2CCN(Cc3noc(C)n3)CC2)c1O
",-0.00708,0.830787778282,3.5782922205262815
"CCOc1ccc2nc(NC(CC)CC)sc2c1
",4.2955,0.8097510785330001,2.1782688196570716
"[NH3+][C@H](Cc1ccc(I)cc1)c1ccc(F)cn1
",2.351,0.8552204225900001,3.361913883529146
"CCc1ccc([C@H](C)NC(=S)Nc2ccc(C)cc2)cc1
",4.60502,0.7707206295389999,2.15674251925244
"Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)nc21
",2.0924,0.429720510967,2.5393599003589418
"CC[C@@H](CO)NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
",0.6078,0.700466913607,2.694246834568529
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(CC#N)cc2)c1
",3.17032,0.929060924812,1.9988560872756729
"COc1ccccc1/C=C/c1nn2c(Cc3ccc(OC)c(OC)c3)nnc2s1
",3.9728,0.444809939108,2.4925401962465
"COC(=O)c1cc(N)cn1C[C@@H]1C[C@H]2CC[C@@H]1C2
",2.2931,0.83636725795,4.257685386582743
"COc1ccc(C(=O)NNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1
",3.4584,0.764141948257,2.3641787142291726
"CN1CCC[C@@]2(CCN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C2)C1=O
",2.1246,0.793601772106,3.5494241967909432
"CC[NH2+]Cc1cccnc1N(C)C[C@H]1CCC[NH+]1C
",-0.7218,0.743026124956,5.37152965518764
"C[S@@](=O)c1ccc(C[NH2+][C@@H]2CCCN(c3ccccc3)C2)cc1
",2.1564,0.915668870322,3.817790786971436
"CCC[NH2+][C@H](C(C)C)C(C)(C)[NH+](C)C
",-0.0925,0.618969516843,5.5247594807873215
"CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)c(C)c1
",4.57262,0.477679388868,2.1679943799893504
"Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3Cc2c(Cl)cccc2Cl)n(C)c1=O
",3.1628,0.594003960045,3.0004757421399013
"COc1ccc2ccn(CCCOc3ccc([N+](=O)[O-])cc3)c(=O)c2c1
",3.3874,0.361638978175,2.064180217114389
"COc1cccc(NC(=O)NCCc2coc(-c3ccccc3)n2)c1
",3.7144,0.6984643099179999,1.9829308989795928
"O=C(Nc1nc2c(s1)CCCC2)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12
",2.1366,0.599740418433,2.57474501998791
"CC(C)(C)CC(=O)N1CCC[C@@H]1C(=O)N1CCO[C@@H](c2ccccc2F)C1
",3.1528,0.8030399217219999,3.1626304683729387
"Cc1cccc2cc3c(nc12)N(C(=O)Nc1ccccc1)CC3
",4.13782,0.706009100628,2.137456190884281
"COc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCO)CC(=O)N32)c(OC)c1
",-1.8864,0.6076912692499999,4.379883353380892
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2C)n1
",2.98538,0.5318302937389999,2.318398154053272
"CC(C)N(CC1CC[NH2+]CC1)C(=O)c1cc(F)ccc1F
",1.7888,0.910107629956,3.3403168299812425
"CC[C@@H](NC(=O)c1cc(CN2CC[NH+](CC)CC2)on1)c1ccccn1
",0.6711,0.774527296303,3.9529750219214814
"C[NH2+][C@@H]1c2cc(OC)ccc2C[C@H]1Sc1n[nH]c(=O)n1C
",0.0683,0.8608448192489999,4.1652323720779085
"C[C@@H]1CC(c2ccccc2)=NN1c1ccc(S(=O)(=O)[O-])cc1
",2.5936,0.8139699993089999,3.0457713412574816
"CCCSc1nc2n(n1)[C@@H](c1ccccc1C(=O)[O-])C(C(=O)Nc1cccc(C)c1C)=C(C)N2
",3.68814,0.486562288834,3.5769167139496627
"Cc1cc([N+](=O)[O-])cnc1Nc1ccc2c(c1)CCC(=O)N2C
",2.95082,0.6885747079919999,2.4318200614353724
"CC(C)(C)C(=O)NC[C@@H]1CCC[NH+](Cc2ccccc2-n2cccn2)C1
",1.8295,0.865559258011,4.152282619699202
"O=C(CCc1c[nH]c2ccccc12)Nn1cnc2c(cnn2-c2ccccc2)c1=O
",2.7664,0.472971281674,2.437973158612316
"CCc1cnc(CCNC(=O)c2sc3ncn(C)c(=O)c3c2C)s1
",2.29482,0.7567391571969999,2.671712941762694
"C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)/C=C/c1ccc(Cl)cc1
",1.1008,0.839820076706,3.710934588505548
"COc1cccc([C@H](C)CC(=O)Nc2ccc(N(C)C)cc2C)c1
",4.2019199999999985,0.8305133422290001,2.4100225881960906
"CCNC(=O)c1ccc(NC(=O)N2CC[NH+](CC3CCCCC3)CC2)c(C)c1
",2.05742,0.727310083706,3.1794936985088165
"CC(C)CNC(=O)NC(=O)[C@H](C)[NH+]1CCC[C@H](c2nnc3ccccn23)C1
",0.3619,0.721384331558,4.390953966024917
"O=C(NCc1ccccc1OCC1CC1)c1cc2cccnn2n1
",2.4481,0.756426695553,2.5470987380559524
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@H](C)c1ccccc1C
",1.44262,0.858841499041,3.9344169709883694
"CCNC(=O)c1ccc(N[C@@H]2C[C@H](OCC)C23CCCC3)nc1
",2.9810000000000003,0.8380624920440001,3.7892988469316062
"CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12
",3.9398,0.62048027672,4.241774891551969
"Cc1cc(C(=O)OCC[NH+]2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2n1
",1.04962,0.58719633169,3.420124932037796
"CC(=O)C[C@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2c(C)ccc(C)c21
",3.54914,0.803099722324,2.9133169745453227
"CCO[C@@H](CC)C(=O)N1CCN([C@H](C)C(=O)Nc2cccc(F)c2)CC1
",2.112,0.807122595418,2.8456762267678077
"Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N(C)CCCc1cnn(C)c1
",3.46036,0.7226775412,2.63967948946366
"CSc1ccc(N2CC[C@H]3CCCC[C@@H]32)nn1
",2.9674,0.7462796584129999,3.275037242221628
"CCN(CC)C(=O)CCCNc1ccc(I)c(C)[nH+]1
",2.47422,0.58677912382,3.5284616654180088
"COc1ncnc2c1CN(C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1)CC2
",3.3857,0.7865444719050001,3.1253999646944486
"CC[C@@H](C)NC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
",3.1669,0.869589284207,2.6833918189653208
"NC(=O)c1cc([C@@H]2CCCN(C(=O)[C@@H]3CC=CCC3)C2)n[nH]1
",1.5709,0.8376233134409999,3.5961549846007936
"COc1cccc(CN(C)C(=O)c2ccnc(OC3CCC3)c2)c1
",3.2937,0.803128865067,2.1346814465239543
"Cc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)on1
",1.83632,0.921935409228,2.912540075748796
"C[C@@H](c1ccccn1)[NH+](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.0568,0.931354139154,4.145873387340024
"Cc1cccc2c(NC[C@@H](C)C[C@H](C)O)c(C#N)cnc12
",3.2338,0.869670160977,3.2911016972588643
"Cc1cccc(C(=O)Nc2cccc(-n3cnnc3)c2)c1C
",3.1364400000000003,0.795630840152,2.091855225318625
"C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)[C@@H]1C
",4.823,0.669818094262,3.7057601417594985
"O=[N+]([O-])c1cc(/C([O-])=N/S(=O)(=O)/C=C/c2ccccc2)cs1
",1.7639,0.359576203335,3.176712007880326
"CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N(C)C2CCC(C)CC2)cc1
",3.4141,0.8218123651270001,2.612536433792833
"COCc1cccc(CNC(=O)C[C@H]2CCCO2)c1
",2.0183,0.858057902978,2.4089209654928267
"Cc1ccccc1NCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
",4.24002,0.810540913126,2.142023980460607
"O=C(NC1CCCCC1)N1CCC(c2ncc3ccccn23)CC1
",3.556,0.8952394572700001,2.4755586978145043
"Cn1c(SCC(=O)NC2CCCCCCC2)nnc1-c1ccc(F)cc1
",3.9424,0.7758893539849999,2.0667771817713536
"COCCNC(=O)c1cn2c(n1)CCCC2
",0.5956,0.774556247841,2.3858494786928137
"COC(=O)[C@]1([NH2+]C(C)C)CCC[C@@H](Sc2nncn2C)C1
",0.7334,0.825351311555,4.539205941290693
"COc1cc(C)c(CBr)c(C)c1
",3.2069400000000003,0.696617650344,2.147871849869377
"CC[NH2+][C@H](Cc1cccs1)[C@H]1C[NH+]2CCN1CC2
",-1.1748,0.727181056303,6.28332943761037
"Cn1cnnc1CC[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",-0.7944,0.775703474585,5.5030463179341975
"CC(=O)N1CCc2cc(C(=O)N[C@H](C)c3ccc(NC(=O)c4ccc(F)cc4)cc3)ccc21
",4.478,0.5815704349399999,2.5005987068881983
"OC[C@H](Nc1cccc(C(F)(F)F)n1)c1ccccc1
",3.2459,0.8899895295110001,2.6058867234536542
"COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)cc(Cl)c1
",3.9393,0.686033544598,2.183663192607252
"CC[NH+](CC)[C@H](C)CNC(=O)c1ccc2c(c1)NC(=O)CO2
",0.0605,0.715066217651,3.7320569451300742
"N#CC1(NC(=O)C[NH+]2CCC[C@@H]2c2ccc(O)cc2)CCCCCC1
",1.84478,0.735740193286,4.274459511942329
"CCc1c(C)nc2n(c1=O)C[C@H](C(=O)N([C@@H](C)CC)[C@H](C)CC)CS2
",3.26162,0.714315975041,3.9995377454091594
"FC(F)(Cl)C(F)(F)C(F)(F)Cl
",3.2849,0.486830429212,2.896065854823432
"O=C(CCOc1ccccc1)NCc1nnc2n1CCCCC2
",2.0898,0.8899100711799999,2.1065578725213463
"O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",5.1767,0.506173266396,2.8775013257739186
"CCN[C@]1(C(N)=O)CC[C@H]([NH+](CC(C)C)C2CCCC2)C1
",0.856,0.662568810024,4.968635969167439
"Cc1nc(C(=O)Nc2ccc(C3=NNC(=O)CC3)cc2)nn1-c1ccccc1C(C)C
",3.56552,0.6477852395579999,2.6053446126933064
"COc1ccc([C@@H](O)C2(C#N)CCCCCC2)cc1Br
",4.3552800000000005,0.798541350546,3.1959554047723344
"C/C(=C/c1ccc(SC#N)cc1)[N+](=O)[O-]
",2.89728,0.336948276441,2.790628428372397
"CCc1ccc(-c2nnnn2[C@@H](C)CC(=O)[O-])o1
",0.1965,0.7690731490180001,3.6477424969112744
"C[C@H]1C[C@@H](NC(=O)CN(C)S(C)(=O)=O)CC[NH+]1Cc1ccccc1
",-0.37,0.759078964463,4.254237547227338
"CCCC(=O)Nc1ccc(C)cc1N
",2.31582,0.7229767226289999,1.7041664156516525
"OC[C@@H](C[C@H]1COc2ccccc21)c1cccc(Cl)c1
",3.9822,0.8897408124930001,3.091854243570916
"Cc1cc2ccc3ccccc3c2c2c(=O)c(=O)c12
",3.05062,0.348752031114,2.2141386871142608
"Cc1ccc(C(CO)(CO)CCSc2ccccc2)cc1
",3.39982,0.754874430563,2.39370438966294
"Cc1cc([C@H]2C[C@@H](C(=O)NC3CC3)CN(C(=O)NC(C)C)C2)ccc1F
",2.93622,0.858355293399,3.096988279855568
"COc1ccc(CN2CCO[C@H](c3cccc(C(F)(F)F)c3)C2)c(O)c1
",3.9931,0.856090089612,2.726631822764473
"Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1N[C@@H]2c1ccc(C#N)cc1
",4.3899,0.394648794816,3.234010406627005
"CCC(NC(=O)Nc1ncccc1C)(C(F)(F)F)C(F)(F)F
",3.78492,0.8044198561310001,2.798854531275825
"Cc1ncc(CN2CC[C@H](S(=O)(=O)N3CCCC3)C2)n1-c1ccccc1
",2.18062,0.807434573679,3.069799021921481
"Cc1ccc([C@@]2(O)c3ccccc3C(=O)N2C(C)C)c(C)c1
",3.36104,0.905170957229,2.8999502742599628
"Cc1ccc(-n2nc(C)c(NC(=O)CN(C)CCC#N)c2C)cc1
",2.58154,0.883504475012,2.271504831962046
"CC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)c1ccn(C)n1
",2.8194,0.7996188072589999,3.4630871480398424
"Cc1cc(C)n(-c2cncc(N3CCC(O)(C(F)(F)F)CC3)n2)n1
",2.17274,0.909709328982,2.962866370423584
"CC(C)(C)[S@](=O)CCNC(=O)c1ccccc1-c1cncnc1
",2.4206,0.913148980098,2.9789274592778074
"Cc1nc(N2CCc3nnc(C(C)C)n3CC2)c2sccc2n1
",2.77732,0.7195422540080001,2.7487565561906173
"C[C@@H](C(=O)N[C@@H]1CCSC1=O)n1nc(-c2ccccc2)ccc1=O
",1.6196,0.920149471946,3.1274780707059313
"Cc1ccccc1C(=O)Nc1cc2c(oc1=O)CC(C)(C)CC2=O
",3.35562,0.901105621842,2.4241922445494595
"C[C@@H]([NH2+]Cc1ccc(F)cc1)c1ccc(NC(=O)C2CC2)cc1
",2.9988,0.837176354746,3.0889926663784
"C[C@H](O)Cn1c([C@H]2CCC[NH2+]2)nc2cc(C(F)(F)F)ccc21
",1.8342,0.914197248215,4.205329079358496
"COc1ccc(OC)c(NC(=O)Cc2coc3ccc4ccccc4c23)c1
",4.7844,0.530962939815,2.0696620565125787
"CCOC[C@@H]1CCC[NH+](Cc2c[nH]cn2)C1
",0.2411,0.770501309057,5.003287561261319
"C[C@H](NC(=O)c1cc2c(F)cccc2s1)c1ccccn1
",3.9264,0.769427071389,2.582422845197682
"CCc1nc(CS(=O)(=O)CC(=O)N(c2ccccc2)C(C)C)no1
",1.9884,0.7610990348700001,2.5988321046893184
"CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3ccc(C)s3)c2)CC1
",1.21792,0.810744444084,3.189486180717612
"CC(C)n1c[nH+]cc1[C@@H](O)Cc1ccc(C(C)(C)C)cc1
",3.4567,0.899130133026,3.70320499094667
"Cc1cc([C@H](O)c2ccc(Cl)s2)c(F)cc1F
",4.06982,0.8429090503610001,2.855553264800049
"COc1ccccc1NC(=O)CCc1ccc(Cl)cc1
",3.9199,0.8755823890209999,1.4615692366869857
"Cc1cc(=O)n2c3ccccc3n(Cc3ccccc3Cl)c2n1
",3.65932,0.54944251586,2.2328992135332726
"CCC[NH2+][C@H]1CCCN(Cc2sccc2C)C1
",1.99432,0.8549935529680001,4.036220516182207
"C/[NH+]=C(/NCCc1csc(C)n1)NCc1nccc2ccccc12
",0.98802,0.485536386097,3.127125990803205
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1NS(C)(=O)=O
",2.9608,0.800292330626,2.8733609114400096
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(-c3csnn3)cc2)C1
",0.3254,0.701345317618,3.9786223775978
"CC(C)(C)OC(=O)N1CCN(CC(=O)NC2CCCCCC2)C(=O)C1
",1.9047,0.79098424933,2.2463094301565767
"CCCN(CC(C)(C)C[NH3+])S(=O)(=O)c1ccc(F)cc1C
",1.80292,0.839081547756,2.946868515537064
"O=[S@](Cc1nn(-c2ccccc2)c2c1CCC2)C[C@@H]1CCCCO1
",3.1788,0.824602356381,3.43519484465278
"CNC(=O)NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
",0.0764,0.728442852901,2.5780894719311664
"C=CCC[C@H]([NH2+]CC)C1([NH+](C)C)CCC(C)CC1
",0.9979,0.641598391017,5.196253504760568
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1
",3.3615,0.779940588471,3.6478186053794746
"Fc1cc(Cl)cnc1N1CCC2(CC1)OCCO2
",2.2174,0.7872517472589999,3.0699992661420428
"CCc1cc(NC(=O)c2cccc(-c3n[nH]c(C)n3)c2)n(C)n1
",2.32832,0.774791402963,2.4192574061099283
"COc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(C)cc2C)CC1
",3.92784,0.805074909312,1.8816220054074095
"CCc1onc(C)c1NC(=O)[C@H]1CCCN1C(=O)Cc1cccs1
",2.7791200000000003,0.896964751495,3.0188345174433118
"COc1cc(CN2CCOC[C@@H]2CC(C)C)c([N+](=O)[O-])cc1OC
",2.8589,0.557899396426,2.920821888895391
"O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc2c(c1)OCO2
",2.9322,0.817236225731,2.050927509199393
"Cn1ncc2c(NNC(=O)c3cccc([N+](=O)[O-])c3)ncnc21
",1.0284,0.550934449888,2.3474342108436566
"C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
",3.0701,0.750226588944,2.5964124173727647
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1C
",2.77064,0.540297420549,2.6703360148275674
"COC(=O)C1(NC(=O)c2ccc(C)cc2)CCCC1
",2.21062,0.8510362351719999,1.999679132203763
"Cc1noc(C)c1N(C)C(=O)CCc1cccc([N+](=O)[O-])c1
",2.79524,0.6216578181669999,2.4125310494944494
"COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)Nc3ccc(C)cc32)S1
",4.27522,0.413750728269,3.0857124739560406
"Cc1nn(-c2ccccc2)c(CN2CC[NH+](C(C)C)CC2)c1C#N
",1.1613,0.929686921608,3.452566514397258
"CC(C)Cc1ncc(CN2CCC([NH+]3CCC[C@@H]3C)CC2)s1
",2.3732,0.898817741796,4.5252275120733225
"CCNC(=O)C[C@@H](C[NH3+])[NH+]1CCC[C@H](CC)C1
",-1.172,0.569851711917,5.362643263777472
"Cc1cncc(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1
",2.69772,0.913173160423,1.994882088216258
"O=c1c2ccc(Cl)cc2ncn1C[C@H]1CC1(Cl)Cl
",3.2437,0.785582652567,2.9381125314481635
"C[NH2+][C@@H](C)[C@@H](C)c1nc(-c2ccc(F)cn2)no1
",0.9559,0.891077341088,4.048000547911447
"C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCc2c([nH]c3ccccc23)C1
",3.39178,0.775365007788,2.770273483459944
"COc1ccc(C[C@@H]([NH3+])Cc2ccc(F)cc2)cn1
",1.625,0.896565693608,3.0421366298284913
"O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)OCc1ccccc1
",2.117,0.854060632112,2.185238233854271
"Clc1ccc2[nH]c3c(c2c1)C[NH+](Cc1cnc2cnccn12)CC3
",2.0052,0.590155010492,4.155788095927795
"CCOc1ncc(C(=O)NCC[NH+]2CCC(OC)CC2)cc1Cl
",0.5572,0.774315779476,3.618615512618804
"COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc(OC)c1OC
",3.9247,0.523467872616,3.3915586639799398
"O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
",2.987,0.415909793892,2.282187810827041
"O=C(Cc1csc(-c2ccccc2)n1)N1CCC[C@@H]2CCCC[C@@H]21
",4.5338,0.785986217801,2.83829495299514
"CO[C@](C#N)(c1ccccc1)C(F)(F)F
",2.61418,0.75693261478,3.202199266646353
"CSc1ccc(CN(C)C(=O)c2cccc(Br)n2)cc1
",3.8382,0.60050243842,2.1967506855013283
"COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)cc1
",3.71952,0.415843098582,2.801630316129266
"CCC(CC)NC(=O)NCc1cccc(NC(=O)[C@@H]2CCCO2)c1
",2.7919,0.713289885273,2.613445603416164
"CCOc1ccc(S(=O)(=O)N2CCCSCC2)cc1
",2.2129,0.857615249531,2.0099720204475933
"Cn1ncc2c(N3CCN(Cc4cccc5ccccc45)CC3)ncnc21
",2.8387,0.559662549378,2.187093461838021
"O=[N+]([O-])c1ccc(OCc2ccc(OCC(F)(F)F)cc2)cc1
",4.1149,0.5690648169870001,1.877028474896912
"C[C@@H](NC[C@H](O)c1cccc(C(F)(F)F)c1)c1ccc2[nH]c(=O)[nH]c2c1
",3.2592,0.551103109083,3.1190993036908847
"CN(Cc1cccs1)C(=O)[C@@]1(C)Oc2ccc(Cl)cc2NC1=O
",3.1497,0.853114871541,3.0184019785085767
"Cc1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@H](C)C2)cc1Br
",3.3909199999999995,0.785318647543,2.8411207954021003
"O=C1c2ccccc2N[C@@H](c2ccccc2)N1CCC[NH+]1CCOCC1
",1.5583,0.8663568147799998,3.7852070858575453
"Cl[C@H]1c2ccccc2C[C@@H]1C[C@@H]1CSc2ccccc21
",5.4184,0.646670092281,3.647800164088043
"CC[NH2+][C@@H](Cc1ccccn1)[C@@H]1CCOC2(CCC2)C1
",1.9253,0.896741360276,4.661254661970382
"O=C1COc2ccc(C(=O)COc3cc(=O)n4ccccc4n3)cc2N1
",1.2871,0.719415292616,2.5696805663867384
"Cc1ccc(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1[N+](=O)[O-]
",4.03642,0.393227184723,2.2067778038196497
"CCOC[C@H]1CC[NH+](Cc2cc(OC)cc3c2O[C@H](C)C3)C1
",1.4599,0.872072957834,4.646026202322178
"CCn1c(C)cc(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)ccc21
",4.235519999999998,0.7439601165530001,1.9529880278706155
"[NH3+]CCOC[C@H]1CCN(C(=O)OCc2ccccc2)C1
",0.9036,0.7988100128,3.02459552413573
"CC(C)(C)C[C@@H](CO)NC(=O)c1cccc(-n2cccc2)c1
",3.0042,0.8822845287980001,2.7872226450039714
"N#CCC[C@@H](C#N)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.16036,0.591409570027,2.9162011870884577
"Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C#N)c3)n2)cc1C
",3.03752,0.767682369903,2.1113840590040134
"Cc1cc(NC(=O)[C@@H]2CCO[C@@H]2C)ccc1OC1CCOCC1
",2.91632,0.918939466562,3.2110796920961637
"CC1(CC(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)OCCO1
",1.3746,0.797735181653,3.0281943249286933
"CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1
",4.37702,0.466555017453,2.9419059003958807
"Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cnn(C(C)(C)C)c1
",2.60232,0.93204157317,2.3220595712083867
"O=C(Nc1nccs1)C1CCN(C(=O)Cc2ccccc2)CC1
",2.5629,0.935551064659,1.9358644572447865
"CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)ccc21
",2.50688,0.696664673586,2.6662100044173
"CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)NCc2ccccc2-n2cccn2)O1
",1.3073,0.8103488594730001,3.3172063405008103
"Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1-c1cccc(Cl)c1
",3.88804,0.4034470931,2.9364048784461434
"Cc1nc(NC(=O)NCCc2csc(-c3ccccc3)n2)oc1C
",3.77914,0.71726975671,2.410260897635503
"[NH3+][C@@H]1c2c(ccc3ccccc23)OC[C@H]1CO
",1.1237,0.781052442968,3.565184865455537
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)[C@H]1Cc2cc(F)ccc2O1
",1.9891,0.8659624009810001,3.7304376211117636
"Cc1cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)no1
",3.77052,0.47766686923,2.36826181872522
"COc1ccc([C@H]2[C@H](C(=O)NCCc3ncnn3C)CCC(=O)N2C)cc1
",1.0921,0.831965339804,3.213942638413424
"Cc1ccc(Oc2ccc(NC(=O)Cn3ccc(=O)[nH]c3=O)cn2)cc1C
",1.97944,0.721948389476,2.2706877027287096
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
",2.2205,0.681111040698,4.4818687155817365
"CNS(=O)(=O)c1cccc(C(=O)NCc2cc[nH+]c(N(C)C)c2)c1
",0.4048,0.806777225202,3.0665950417522563
"Cn1cc(C(=O)OCc2cn3ccccc3n2)c(C(C)(C)C)n1
",2.7223,0.6943175920899999,2.624701311435373
"CC(=O)N1CCN(c2ccc(OS(=O)(=O)Cc3ccccc3F)cc2)CC1
",2.403,0.7315271289899999,2.179694787748952
"C[C@H]1C[C@H](c2ccc(F)cc2)C[NH+]1Cc1cnc(N(C)C)s1
",2.3091,0.934422008231,4.471774660315797
"O=C(Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2cccc(Cl)n2)CC1
",2.6864,0.7763486847059999,3.3890269739837704
"C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)c2ccccc2)n1C
",3.9301,0.459729618247,2.436369691711384
"Cn1cc(C(=O)NNC(=O)NCC[C@H]2C[C@H]3CC[C@@H]2C3)c2ccccc21
",2.9486,0.731757654121,4.063239214760373
"O=C(C#Cc1ccccc1)NCCNc1ccc2ccccc2n1
",2.8146,0.571092773915,2.273720777987851
"Cc1nn(C)c(=O)c(C(=O)NCC(=O)NCC(C)C)c1C
",-0.10086,0.8171831571799999,2.288312711341259
"C[C@@H](NC(=O)Cn1c(-c2cccs2)cc2cccnc21)c1ccncc1
",4.0372,0.5617915283680001,2.854615556334437
"Cc1csc(CN(C)C(=O)c2cc(C3CC3)nc3ccc(F)cc23)n1
",4.28842,0.672534218242,2.449067060352468
"CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1cccs1
",4.0449,0.781067916776,2.3197804291470554
"Fc1ccc(NC(=S)N(Cc2cccc(F)c2)C[C@H]2CCCO2)cc1
",4.3428,0.766349026381,2.543160076326769
"COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1OC
",5.0034,0.48006965596,2.813858979862532
"CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccoc2C)CC1
",1.6631200000000002,0.727315547614,2.193204349480272
"O=C(N/N=C/c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
",3.3148,0.637545320963,2.072933243550459
"COC(=O)[C@@]1(NC2CC2)CCC[C@@H]([NH+]2CCCCC2)C1
",0.6616,0.75753275591,4.762793807999228
"COc1ccc(-c2nc(CSCCn3cc[nH+]c3)co2)cc1
",2.8992,0.6237923263930001,3.3772284459441533
"CC[C@@H](C)n1ncc(C(=O)NNc2ccc(F)cc2C)c1C1CC1
",3.93592,0.762283382977,3.030701609175112
"C[NH+](C)[C@H](CNC(=O)c1cc(-c2ccccc2)on1)c1ccc(F)cc1
",2.0963,0.7156182386609999,3.291191188241648
"C[NH2+][C@H](C)c1cc(F)ccc1OCc1cc(C)on1
",1.95532,0.903722021944,3.4794225514540362
"NC(=S)C1(NC(=O)N2CCCCC2)CCCCCCC1
",2.9511,0.7632944988249999,2.371040491747713
"COCC[C@H](C)C(=O)Nc1ccc2nc(C)sc2c1
",3.21582,0.899325833119,2.5942170362145567
"N#Cc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
",1.24348,0.578310397271,2.269232668672066
"C[C@]1(C2CC2)CC(=O)NC(=O)[C@@H]1c1ccc(Cl)cc1
",2.8864,0.838379680242,3.21446032579908
"CCC(CC)(CC(=O)NNC(=O)c1cc(C)oc1C)C(=O)[O-]
",0.6038399999999999,0.7615386828919999,3.0016697762848996
"COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
",3.5329,0.417142133872,3.1761718496463502
"Cc1ccc(CC(=O)Nc2cc(-c3ccccc3C)nn2C)cc1O
",3.5907400000000003,0.746454482472,2.178730796616202
"O=C(NC1CCCC1)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
",3.4409,0.896983924051,2.9023126995081867
"CC(C)[NH+](Cc1cc(F)cc(F)c1)C[C@@H](C)O
",1.1389,0.8076024166050001,4.304354472990859
"CCNc1cc(C[NH+](C)[C@@H](C)C2CC2)ccc1[N+](=O)[O-]
",1.8398,0.594770014134,4.13189650705456
"CC(=O)C[C@@H]1CCCCCN1C(=O)c1cccnc1
",2.4455,0.8381208279160001,2.544467399059261
"COc1ccc(S(=O)(=O)N[C@@H](C)CO)c2ccccc12
",1.5075,0.884830760018,2.416920125052055
"CCC[C@H]1CN(C(=O)[C@@H]2COc3ccc(Br)cc32)CCO1
",2.9526,0.830062486276,3.2750876654286247
"CCC(CC)(NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)[O-]
",-0.0386,0.568547595298,3.2808978666014417
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc(Cl)c1F
",2.8996,0.757969025545,2.3170359470295274
"CO[C@]1(C)C[C@@H](NC(=O)NC[C@@H](C)C[C@H](C)O)C1(C)C
",1.8962,0.702453757898,4.233645564708764
"COCCC[n+]1c(N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21
",1.89512,0.28101775445,2.8897944197827687
"COc1cc(F)cc(CNC(=O)Cn2ccnc2)c1
",1.3472,0.8951762538920001,2.1262079178834927
"NC(=O)Nc1nc(-c2ccccc2)no1
",1.2272,0.777791829015,2.116654049036475
"C[C@](C#N)(CCc1ccccc1)NC(=O)c1ccc(F)nc1
",2.86558,0.856435491115,2.8260485124733616
"Cc1nc(CC(=O)N2[C@@H](C)[C@@H](c3ccccc3)OC[C@H]2C)cs1
",3.37112,0.849769394314,3.5117551455817813
"CCC[C@H](C)[NH2+]Cc1nncn1C1CC1
",0.865,0.7670096965340001,4.232535090822177
"CCc1cccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1
",3.52952,0.527452061843,2.4341789446937057
"Cn1c(=O)c2c(SCC[NH+]3CCCCC3)nc(C3CCCCC3)nc2n(C)c1=O
",1.2358,0.5910850370499999,3.670022660168121
"C[NH+](CC(=O)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1)Cc1ccccn1
",1.2183,0.7385399245290001,4.02127390085164
"CC[C@@H]1CO[C@H]2c3ccccc3CC[C@@H]2[NH2+]1
",1.4147,0.765457877456,4.524385059085576
"C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cncc(C)c2)c1
",2.69992,0.8208758813629999,3.2313900133584488
"CCn1ncnc1CC1(c2ccccc2)C[NH2+]C1
",0.3555,0.8612224507100001,3.3154846567611465
"CS[C@@H](CO)[C@H](C)Nc1nc(C)c(CC(C)C)c(C)n1
",2.81624,0.80490343837,3.726077590750739
"COc1cccc(CN(C)S(=O)(=O)c2ccc(C(C)C)cc2)c1
",3.6393,0.789447998173,1.8182364762705363
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CC(C)(C)O2
",2.5433,0.896175697581,4.617302364516694
"C[C@@H](c1cccnc1)N(C)Cc1ccc(Cl)nc1
",3.323,0.776706551218,2.635857863427109
"O=C(CSc1ccc(F)cc1)NCC[C@H](O)c1ccccc1
",3.1577,0.76012273176,2.3135758786555662
"CCN[C@]1(C#N)CC[C@@H]([NH+](CCC(C)C)C2CCCC2)C1
",2.28438,0.7570288420810001,5.032768667094876
"Cc1cc(NC(=O)c2ccccn2)ccc1S(N)(=O)=O
",1.28972,0.899181356348,1.9406590121746523
"CC1=C[C@@H]([C@@H]2N=N[C@H](S)N2/N=C/c2ccc(C(=O)[O-])cc2)N=N1
",1.4295,0.673720820492,5.117649110078823
"O=S(=O)(/N=C(\[O-])c1ccnc(Cl)c1)c1cccc(Cl)c1
",1.8842,0.491788853011,2.8381792918949333
"C[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
",3.971,0.315946561104,3.6941994462115866
"Oc1cccc(C[NH+]2CCC(n3cc(-c4ccccc4)nn3)CC2)c1
",2.0707,0.770751805997,3.3571044586298653
"CCN[C@H](c1cnn(CC)c1)[C@](C)(CC)[NH+]1CCCC1
",1.401,0.799375356662,4.826557862365915
"O=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)[C@@H]1CCCO1
",3.3557,0.911172576007,2.7184000544797424
"CC(C)(C)CCCNC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl
",3.953,0.775383430712,2.2592286203446523
"Cc1cc(C)n(-c2cncc(NCC(=O)N(C)CC(F)(F)F)n2)n1
",1.71174,0.90226565789,2.8283199045817344
"CN(C[C@H](O)C1CC1)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",2.1585,0.8987237150499999,3.3845938253420425
"CN(CCc1ccccn1)S(=O)(=O)N1CCCC1
",0.8965,0.8098160590860001,2.183226285720421
"Cc1cc(C)c(C)c(OC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1
",3.37696,0.533585063868,2.1430255218909284
"C[C@@H](c1ccc(F)cc1F)[NH+]1CCCC[C@@H]1CN1CCOCC1
",1.7954,0.915479731369,4.313251509218144
"N=C1S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1C(F)(F)F
",4.66927,0.445717942843,2.50733802005008
"Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCCC(=O)[O-])ccc21
",-1.3146,0.699250127485,2.7170427835231314
"O=C([O-])CC1c2ccccc2CCc2ccccc21
",2.0571,0.822993282652,2.460850342125916
"COCCNC(=O)CNc1cc(C#N)c2cc(Cl)ccc2n1
",1.93438,0.799320700215,2.353737004829437
"[NH3+]CC1CCC(C(=O)Nc2ccc(C(=O)[O-])cc2Br)CC1
",0.7994,0.8496884747910001,3.104803302129782
"Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)[C@H](c3ccco3)C2)cc1
",4.22162,0.513892065448,3.4266390012271843
"[NH3+][C@H](CC(=O)Nc1ccc(Cl)c(Br)c1)c1ccccc1
",3.4143,0.8506703885269999,2.9741499102668403
"COc1cncc(N2CCN(C(=O)N[C@@H](C)CCC(C)(C)C)CC2)n1
",2.5316,0.882967235148,3.0021803940525222
"Cc1c(F)cccc1NC(=O)N(C)CCN(C)c1ccccc1
",3.73422,0.886088773627,2.086886407589219
"COc1cc(C)ccc1NC(=O)[C@H]1SCCc2sccc21
",4.03422,0.894398399146,3.0128951528899903
"Cc1cccc(N2CCN(C(=O)C(Cl)(Cl)Cl)CC2)c1C
",3.3222400000000003,0.721906690015,2.2160516928273357
"CCn1ncnc1[C@@H](C)NC(=O)C1CC[NH+](Cc2ccco2)CC1
",0.5633,0.8260419493000001,4.1427352060130564
"C=CC[C@@H](C)[C@H](C)[NH2+][C@@H](C)CS(C)(=O)=O
",0.5836,0.6677514411500001,4.867243714083928
"COc1ccc(-c2nc(NC(=O)c3cccnc3N3CCCCC3)sc2C)cc1
",4.76472,0.629868521999,2.171144591850896
"Cc1cc(C(=O)N[C@H]2CCCOc3c2ccc2ccccc32)on1
",3.77992,0.7563528311,2.8165725782060806
"Nc1c(C(=O)N[C@@H](CO)c2ccccc2F)cccc1[N+](=O)[O-]
",1.7795,0.443992784692,2.7024955911459396
"COc1cc(/C=N/NC(C)=O)ccc1OCc1ccc(Cl)cc1
",3.3976,0.6382896432549999,1.9104879386543059
"O=C(C[C@@H]1CSc2nccc(=O)n21)Nc1ccc(Cl)cc1
",2.5723,0.880480300818,2.822732075966913
"O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccc(F)cc1
",0.9981,0.768513302591,2.21267828893985
"C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(OC)c(Cl)c2)c2cc(Br)ccc21
",4.3344,0.36363218027,2.524524112710001
"Cc1ccccc1C(=O)NC1CCN(C(=O)CN2C[C@H](C)O[C@@H](C)C2)CC1
",1.82502,0.8806237616600001,2.86363676796808
"COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2cscn2)c([O-])c1
",2.9503,0.757317775959,3.279178326477645
"N#Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1
",3.4639800000000003,0.875252324231,1.5582271906977994
"O=C(NCc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1
",2.3714,0.5816285189029999,1.95895653531597
"CC(C)c1ncc(N)c(C(=O)NC[C@@H]2CN(C)CCO2)n1
",0.2426,0.845962122171,3.1280156568687705
"Cc1ccc(CNC(=O)[C@H](C)[NH+]2CCCSCC2)cc1
",1.02152,0.881070013924,4.096016480064007
"COc1ccc([C@H]2CCC[NH+]2CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(OC)c1
",0.117,0.73094237573,4.5322976421382775
"Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)cc1Cl
",3.0594200000000003,0.8304883527689999,3.5486052346313457
"C[C@@H](OC(=O)c1nccnc1N)C(=O)NNC(=O)c1cccc(Cl)c1
",0.7187,0.546562688699,2.6703362468953333
"C/C(=N\NC(=O)COc1ccc(C)cc1C)c1cc(O)ccc1O
",2.63384,0.445433308267,2.21806287392009
"COc1cccc(CCNC(=O)c2cnc3c(ccn3C3CCCCC3)c2)c1
",4.5226,0.656857403901,2.282320677870917
"C[C@H](C(=O)/N=c1/[nH]c2ccccc2s1)N1CNc2ccccc2C1=O
",2.5706,0.742368887077,3.444827384019078
"C[C@H]1C[C@@]1(O)c1c(F)cc(F)cc1F
",2.3313,0.7414717405429999,3.366406169150133
"CCCCNC(=O)c1ccc(NC(=O)c2ccccc2F)cc1
",3.6079,0.78003352288,1.5698150392460215
"c1cc2cc([C@H]3CCC[NH2+]3)cnc2[nH]1
",0.9612,0.697615722375,4.47886057968842
"CC(C)(C)N1C(=O)[C@H]2CC[C@H]3CCCC[C@@H]3N2C1=O
",2.7703,0.627579014338,3.687980529150216
"CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cccnc2Cl)c1
",2.674,0.805496024453,1.978777135611196
"COCCNC(=O)N1CCc2ccccc2C1
",1.4007,0.811625230059,1.9010540229708541
"CC[NH+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ncc(-c2ccccc2)o1
",0.0497,0.729843738974,4.0228622454788265
"Cc1cc(C)c(NCC(C)(C)C)c(C)c1
",4.06986,0.738835573276,2.0993094501648635
"C#Cc1cccc(N(C(=O)c2cnn(-c3ccncc3)c2C)C(C)C)c1
",3.61222,0.662185178961,2.61013844626029
"c1ccc2c(c1)oc1c(N3CCN(Cc4ccon4)CC3)ncnc12
",2.6862,0.567402914407,2.5575533900227967
"N#Cc1ccc(C(=O)/C=C/C=C/c2ccccc2)cc1
",4.01058,0.455811973329,2.0857632754975395
"C[C@@H](CNC(=O)CN1CCCCCCC1=O)N1CCN(c2ccccc2)CC1
",2.106,0.816839782865,2.6024678805392853
"Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCc4ccccc4F)C3)sc2n1
",2.13132,0.727262372302,2.882237538658943
"Cc1sc(NC(=O)c2cccs2)c([C@H](c2cccs2)N2CCOCC2)c1C
",5.16184,0.598105165309,3.0355935297988
"COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1I
",3.0334,0.33720984498499995,2.5146434076281188
"COc1ccc([C@@H](C)NC(=O)N2CCC[C@H](O)C2)cc1F
",2.0616,0.901285341198,2.782931140229685
"CCN(CC)C(=O)c1cn2ccccc2n1
",1.8163,0.791468184927,2.2308807830406394
"COC(=O)[C@]1(F)CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2[O-])C1
",0.8122,0.777152882281,3.533694106427105
"C[C@@H]([NH2+][C@H](C)c1nc2c(s1)CCCC2)c1nc(C(C)(C)C)cs1
",4.1615,0.864520570411,4.283776894893366
"COCc1nc2cc(NC(=O)[C@@H](C)NC(=O)CC3CCCCC3)ccc2o1
",3.3878,0.760669875094,2.773512349440697
"Cc1nccc(-c2cccc(NC(=O)C(=O)N[C@H]3CCCC[C@@H]3C)c2)n1
",3.08542,0.821422936738,2.9308254471420288
"COc1cccc(C(=O)Nc2ccccc2O)n1
",2.0481,0.8141666599070001,1.8733276431864847
"C[C@H](O)c1ccn(CCn2cccn2)c1
",1.4381,0.828648623236,3.2564884258592315
"Clc1nc2ccccc2cc1CN1CCN(c2ncccn2)CC1
",3.0004,0.67923033683,2.1360003012814595
"CS(=O)(=O)[C@@H]1CCC[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)C1
",2.3215,0.8874674964460001,3.1785426009956588
"CN(C[C@@H]1CCC[NH+]1C)C[C@@](N)(C#N)c1ccccc1
",-0.02692,0.8153775636849999,4.797010398768617
"C[C@@H]1CCCC[C@@H]1[NH2+]Cc1cccnc1
",1.7237,0.805933091109,4.067705205758414
"CC(=O)c1ccc(C(=O)N[C@H](C)c2ccc(Cl)s2)s1
",4.1566,0.828261400117,2.7659688783492005
"CN(C)[C@@H]1CCC[NH+](C[C@@H]2C[C@@H]2c2ccccc2)C1
",1.399,0.867715528894,4.585720138339424
"O=C1CS[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(Br)cc1
",3.8646,0.5333479966820001,3.0043215877027176
"Cc1ccccc1OCCCN1C(=O)/C(=N\O)c2c(Cl)cccc21
",3.64242,0.498004031229,2.3197027134922816
"O=C(C[S@@](=O)Cc1ccccc1Cl)Nc1ccc(OC(F)F)cc1
",3.8288,0.7771640563400001,2.6660940838646
"COc1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCCC1
",3.5245,0.79587534346,1.952397346453406
"C[C@@H](c1ccc(OC(F)(F)F)cc1)[S@](=O)Cc1nccn1C
",3.3286,0.828245324449,3.530212786798597
"CCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
",4.406619999999998,0.475589141461,2.6005263577805517
"CC(C)[C@H](O)CCNC(=O)c1cnc(Cc2ccccc2)s1
",2.8707,0.818641765957,2.7317472717785733
"C=CC(=O)N(C)C1CCC([NH3+])CC1
",0.1839,0.625532249599,3.695502607151683
"[NH3+][C@H]1CC[C@H](OCCc2ccccc2[N+](=O)[O-])C1
",1.3169,0.6397774353410001,3.6868720049250228
"C#CCNC(=O)c1ccccc1NCc1ccc(OC)cc1Cl
",3.3237,0.785374489238,2.0921558676483905
"Cc1cccc(N[C@@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1C
",4.79884,0.66910693583,2.7673833770559675
"CN(C[C@@H]1CCC[NH+]1C)c1ccc(Cl)cc1N
",1.0355,0.8015515442569999,4.492759513907388
"O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N(CCO)Cc1ccccc1
",2.6031,0.791612105809,2.166392495304553
"CCn1cc[nH+]c1CNCc1ccnc(OC2CCC2)c1
",1.9382,0.8513140589920001,3.486278929385511
"CC1(CCC(=O)OC2CCCCC2)OCCO1
",2.4055,0.710234076877,2.6120851061733656
"c1cnc(Oc2ccc(C[NH+]3C[C@H]4CC[C@@H]3C4)cc2)cn1
",1.8361,0.936061204736,5.102037433640968
"Cc1cc(O[C@@H](C)C(=O)NCCC(=O)[O-])c2c3c(c(=O)oc2c1)CCCC3
",1.0037200000000002,0.7687666959649999,3.2798641096804566
"COc1ccc(OCc2ccc(Cl)cc2Cl)cc1
",4.581,0.781145433,1.5103873716932714
"COc1cc(/C=C/C(=O)N(C)Cc2nc(C)n[nH]2)ccc1OC(C)C
",2.58072,0.779098619456,2.707689363266944
"COCC[C@H]([NH3+])C(=O)N1CCO[C@@H](C#N)C1
",-1.61562,0.663966525112,4.4071950378273055
"CCC[C@H]1C[C@](O)(C[C@@H]2CCCN(S(C)(=O)=O)C2)CCO1
",1.7583,0.844539833072,3.7621250938358735
"C[C@@H](CC1CCCC1)C(=O)NCc1ccc(N(C)S(C)(=O)=O)cc1
",2.915,0.813330603452,2.707112797986301
"CC[C@H]1CC(=O)N(C[C@@H]([NH3+])c2ccc(OC(C)C)cc2)C1
",2.0153,0.8757664695909999,3.641910715826503
"CC(=O)NCCc1ccc([C@H](C)[NH2+]Cc2ccc(Cl)cc2)cc1
",2.8432,0.799113601802,3.1514281693369792
"CCCC(=O)N1C[C@@H]2C(C[NH+]3CCCOc4c(cccc4OC)C3)[C@@H]2C1
",1.3671,0.872814161743,4.610167033928919
"CC(C)=CCC[C@H](C)[NH2+][C@@H](C)c1nc(-c2ccncc2)cs1
",3.9644,0.75848483966,4.053060230967332
"COc1ccc(NC(=O)Cn2c[nH+]c(-c3noc(C4CC4)n3)c2)cc1Cl
",2.5303,0.7135741284010001,3.201675435409607
"Cc1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(F)cc2)cc1
",1.89102,0.8807814516429999,2.896256348828277
"CN(C)[C@@H](C(=O)NCc1nn(C)c2cccc(Cl)c12)c1cccc(F)c1
",3.2849,0.7325489709299999,2.9245440988445583
"CC(C)N(C)C(=O)[C@H](C)S(=O)(=O)c1ccc2ccccc2n1
",2.2638,0.868274589039,3.0122631947293232
"O=C(/C=C/c1ccnc(Cl)c1)O[C@@H]1CCC[C@H]1n1cccn1
",3.2817,0.484766782677,3.5315777867985974
"COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC
",3.9433,0.502690380091,3.54363665211978
"O=C([O-])Cn1cccc1C(=O)NCCC(=O)NC1CC1
",-1.3635,0.6790628583600001,2.6875583128739557
"CCC[C@@H]1C[NH2+][C@@H](C)CN1Cc1cccc(O)c1
",1.3284,0.854276870609,4.026276529811899
"NC(=O)NCCNc1ccc([N+](=O)[O-])c(-c2ccccc2)n1
",1.737,0.428974366757,2.240015416740107
"CC[NH+](CC)C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
",3.3869,0.674808231126,3.61712439385312
"CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)cc1
",1.7922,0.7036786499259999,2.2226433707449047
"O=C(NCc1ccc2c(c1)OCCCO2)c1cc2c([nH]c1=O)CCCC2
",2.345,0.887537678529,2.4020051979656856
"COc1ccc(CC(=O)N[C@H](CO)CC(C)(C)C)c(Cl)c1
",2.8044,0.843365991042,2.7101475155273533
"CNC(=O)CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
",1.1931,0.7912570400040001,1.9358477293631504
"COC1(C[NH2+][C@@H]2CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])CCOCC1
",2.065,0.606348560823,4.214180665788483
"Cc1ccc(-c2noc([C@H](C)[NH3+])n2)cc1
",1.34792,0.8112294811059999,3.0646219040089893
"O=C(COc1ccccc1-c1ccccc1)NCc1nc2ccccc2[nH]1
",3.9251,0.5310508220579999,1.912276731068792
"Cc1c(CC(=O)NCCCn2ccnc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
",3.15052,0.492388391917,2.805533399254028
"O=C(CN1CC[NH+](CC(=O)NC2CC2)CC1)Nc1ccc(I)cc1
",-0.2912,0.548464893142,3.2783798628135483
"O=C(CCOc1ccc(F)cc1)NCc1nnc2ccccn12
",1.9537,0.759166496293,2.0641831713664867
"COc1ccc(C(C)(C)C)cc1CC(=O)[O-]
",1.2851,0.7811594979019999,2.4706726511725083
"CC(C)c1nsc(N2CCC(CS(N)(=O)=O)CC2)n1
",1.1664,0.912818858335,2.805463440565937
"CC(=O)C[C@@H]1CCCCC[NH+]1CC1CC1
",1.203,0.7486827042499999,4.790964746217956
"Cc1ccc(N)c(N[C@H](C)[C@H]2CCCO2)c1
",2.55662,0.767978597832,2.99659021265248
"CC1(C)C[NH+](Cc2nnc(-c3cccs3)o2)CC[S@@]1=O
",0.7239,0.922892996047,4.885971135934453
"CN(CC(C)(C)C)c1nc(C2CC2)no1
",2.4293,0.766308848171,2.96547504188084
"NC(=O)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1
",2.5858,0.7420339229,2.4799879281428794
"CC(C)CCOc1cccc(CN2CCC[C@@H](C[NH3+])C2)c1
",2.5654,0.836679485611,2.9495282298130667
"C[C@@H](c1cccnc1)[NH+](C)CCn1cnc2ccccc2c1=O
",1.0674,0.7771637234469999,3.7311139578304284
"Cc1cccc(-c2noc(CN(C)C(=O)[C@@H]3C[C@H]4C=C[C@@H]3C4)n2)c1
",3.21562,0.7983103911120001,4.152107171427197
"O=C(CC[NH2+]C1CC(c2ccc(F)cc2)C1)NC1CC1
",1.3038,0.817936135009,3.0768839272595687
"CCC[NH2+]CC/C=C(/C)c1cccnc1
",1.8484,0.7102862158650001,3.77539751951948
"CC1(C)C[C@H]([NH2+]Cc2ccn(C3CCCC3)n2)c2ccc(F)cc2O1
",3.5031,0.901567558386,3.929511999403694
"Cc1n[nH]c2cc(NC(=O)c3ccc(C(=O)NC4CC4)cc3)ccc12
",3.01582,0.6779253293529999,2.0579812470108774
"O=C(NCCCN1CCCC1=O)c1cc2scnc2[nH]1
",1.3667,0.8257511176569999,2.7285661932694207
"CC(C)NC(=O)c1ccc(NC(=O)N2CCNC(=O)C2)cc1
",0.7885,0.7834715742630001,2.0284073420543494
"Cc1nc2sc([C@@H](c3ccc(F)cc3)[NH+]3CCC4(CC3)OCCO4)c([O-])n2n1
",0.8231200000000001,0.710932636045,4.953341891629585
"CS(=O)(=O)N[C@H](c1ccc(F)cc1)c1cccnc1
",1.8593,0.935681409025,2.5295554977530195
"C[C@@H]1OCCN(C[C@@H]2C[C@@H]2c2ccccc2)[C@@H]1C
",2.8993,0.804933445345,3.5851768521139764
"C/[NH+]=C(/NCc1ccnn1C)NCC(C)(C)[NH+]1C[C@H](C)C[C@@H](C)C1
",-1.4949,0.414333020965,5.280937058776685
"CC(C)[C@@](O)(C(=O)[O-])C1CCCCCC1
",1.0938,0.7233444251860001,3.4012308051078914
"CCNS(=O)(=O)c1ccc(OC)c(C(=O)Nc2ccccc2C(N)=O)c1
",1.3446,0.678244450419,1.9458812771126333
"O=C(c1cccc(Br)c1)N(CC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1
",3.2741,0.5981936035509999,3.365152843807961
"C[C@H]1CCC[C@@]2(CC1)C[NH+]=C(N)N2C1CCCC1
",0.9789,0.738838707871,4.707165973860391
"CC(C)COc1cc(Br)ccn1
",2.8789,0.789694754507,2.2903541488204247
"C=C1CC[C@@H](OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@]12O
",1.977,0.595295315846,4.551071099683682
"O=C(c1ccco1)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1
",3.5697,0.779790765601,2.843807962821465
"CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC(C(N)=O)CC2)C1(C)C
",1.9487,0.806486432514,3.225648853450303
"CNC(=O)c1ccc(NC(=O)c2ccc(OC(C)C)c(OC)c2)cc1Cl
",3.7477,0.78122623096,1.8986541915221655
"C=CCN(CC(=O)[O-])C(=O)[C@@H]1[C@H](C)[C@H](C)O[C@@H]1C
",-0.1896,0.65845592873,4.39582463003164
"C[C@H]1CC(Nc2ccc(N3CCOCC3)c(F)c2)C[C@H](C)O1
",3.0302,0.920201884441,3.067357182402993
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(Br)cc1
",2.9603,0.810332940506,1.808361088013687
"CC[C@@H](NC(=O)N1CCO[C@H](c2cccc(O)c2)C1)c1ccc(C)c(F)c1
",4.073919999999998,0.818880983496,3.0952902092636267
"CO[C@@H](C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2)c1ccccc1
",4.7418,0.666640580875,2.9738473096582365
"CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1
",1.4166,0.665688355041,3.7671733379998575
"Cc1cccc(OCCNC(=O)CSc2nncs2)c1
",2.13382,0.629175906842,2.18592826223494
"CC[C@H](NC(=O)c1ccc(C)nc1)C(=O)[O-]
",-0.35168,0.780095949518,2.9506193459099084
"CCN(CC(=O)Nc1c(C)cccc1C)[C@@H](C)CN1CCOCC1
",2.28454,0.83298157987,2.6949912136005363
"COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(OC)cc1
",2.5707,0.813622957023,1.8998270607391208
"NC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)cs1
",1.368,0.8532345670739999,2.1024657953914385
"C[C@H](C(=O)[O-])[C@H](C)[NH+](Cc1ccsc1)C1CC1
",0.0699,0.8009502168989999,5.204673058127434
"COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1C[C@@H](C)O[C@H](C)C1
",2.4009,0.7374954655879999,3.197943483150244
"COc1ccc(NC(=O)c2cnc3ccccc3n2)cc1OC
",2.8993,0.795301572349,1.8060642484983087
"CC(C)(C)C(=O)N1CSC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1
",2.72998,0.812798563899,3.4118474280561437
"CNC(=O)c1ccc(Cl)cc1NCC(=O)N(C)C1CCC(C)CC1
",3.1486,0.8444891930320001,2.2932390976963117
"COC(=O)[C@@]1(F)CCN(C(=O)Nc2ccc3c(c2)COC3)C1
",1.8357,0.8522366148299999,3.231899380959714
"COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(N2CCOCC2)cc1OC
",4.7061,0.569442275864,2.2466338678202025
"C[C@@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc(-n2ccnc2)cc1
",3.4675,0.737899477477,3.0926400068344773
"O=C(Cc1ccc(NCc2ccon2)cc1)N1CCSCC1
",2.4046,0.917720046819,2.4597375583701897
"CC[C@@H](C)NC(=O)CCNC(=O)Nc1cc(-c2ncco2)ccc1C
",3.07632,0.7103188029269999,2.724615405997099
"CCCCc1nnc(SCC(=O)Nc2ncc(Br)cc2Br)[nH]1
",3.7981,0.609953946864,2.8409384936631845
"Cc1c(C(=O)N[C@@H](C)c2ccc(F)cc2)cccc1N(C)S(C)(=O)=O
",3.0209200000000003,0.877217757324,2.534732263467987
"O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.0042,0.877513440975,1.907021270285577
"COc1cccc(S[C@@H](C)C(=O)Nc2ccccc2C#N)c1
",3.68618,0.831962562331,2.3717271725229896
"COC(=O)c1cccc(CCNC(=O)N[C@H]2C[C@@H]2c2ccccc2)c1
",2.8710000000000004,0.789924198248,2.693097973480789
"Cc1ccc(C)c(/C=C/C(=O)c2cc3ccccc3oc2=O)c1
",4.3059400000000005,0.394441102873,2.172231370606969
"CC(C)[NH2+][C@@]1(CO)CC[C@@H]([NH+]2CCCC2(C)C)C1
",-0.3009,0.657286184065,6.1281751000127365
"Cc1cc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)[nH]n1
",1.07836,0.648818549333,2.835613231288873
"O=C(Nc1ccccc1F)C(=O)N1CCN(c2cccc[nH+]2)CC1
",0.9271,0.846037259431,3.0032736066656027
"Cc1ccc(NC(=O)[C@@H](C)n2cccn2)cc1S(=O)(=O)NC1CC1
",1.83192,0.838422047678,2.7024093014828026
"CN(Cc1ncnn1C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
",1.5631,0.8436851456209999,2.9656322062703233
"COc1ccc(CC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1OC
",2.99732,0.654321098639,2.9720572040345505
"CN(CC(=O)NC[C@H](O)c1c(F)cccc1F)C(=O)c1cccs1
",1.9481,0.8377702251870001,2.789260350433852
"c1cnc(Nc2cccc(OC[C@@H]3CCCO3)c2)nc1
",2.778,0.9005120320540001,2.507186558618489
"CCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cccc(OC)c21
",2.6325,0.66874616547,2.3847078877776755
"CC(C)Cc1cc(C(=O)N2CC[C@H]([NH+](C)C)C2)n(C)n1
",-0.0224,0.866018432692,3.9823624560543855
"Cn1cc(-c2ccn(Cc3ccc(C(=O)[O-])cc3)n2)cn1
",0.6954,0.7173387281710001,2.640484389662939
"CCN1CCN(S(=O)(=O)c2cccc(NC(=O)C3(C#N)CCCCC3)c2)CC1
",2.42538,0.813389293593,2.4142139711475714
"O=C(Cc1cccc(OCc2cccnc2)c1)N1CC[NH+]2CCCC[C@@H]2C1
",1.4827,0.8806130227069999,3.928297506834477
"Fc1ccc(CC[C@H]2CCC[NH+](CCCn3cnnn3)C2)cc1F
",1.2691,0.837953588923,4.317976079755704
"Nc1cccc(C(=O)/C=C/c2ccccc2)c1
",3.1649,0.486179145395,1.7488621862361615
"CC[C@H]1CN(CC(=O)NCCOC)CCO1
",-0.1402,0.665697463158,2.559273084729229
"Cn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4cccc(F)c4)C3)ccc21
",3.0345,0.670230119719,2.6961398185896748
"CCC(=O)Nc1ccc(NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)cc1
",3.9273,0.768096721243,4.134433618463617
"CCCCOC(=O)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1
",2.1267,0.871926421655,2.59172778726761
"O=C(CC[C@H]1N=C(O)N(Cc2ccccc2)C1=O)NCc1cccc(Cl)c1
",3.0614,0.759026425459,2.8309253364536837
"CCN(C(=O)C[C@@H](O)c1ccc(Cl)cc1)[C@H]1CC([O-])=NC1=O
",0.6697,0.876899183934,3.8504327867985975
"C[C@@H](CCCl)S(=O)(=O)c1ncnc2c1CCCCC2
",2.5366,0.4861982969520001,3.400345338101351
"Cc1nncn1-c1cccc(NC(=O)Cc2cccnc2)c1
",2.15192,0.802460344427,2.250673116802142
"C/C=C/C=C/C(=O)Nc1ccnn1Cc1ccc(Br)cc1
",3.7647,0.6423671272820001,2.4755259281244784
"Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NCCc4cccc(C)c4)cc3C(=O)N2C)cc1
",2.63314,0.5496347758,3.002508813457508
"C[C@H]1CCC[C@H](C)N(C(=O)NC[C@@H](C)[NH+](C)C2CC2)C1
",1.2721,0.8097126307960001,4.583784519343874
"CC[C@@H]([C@H]([NH3+])c1ccccc1)N1CC[NH+]2CCCC[C@@H]2C1
",0.5012,0.848613481165,5.221891369184942
"CCOC(=O)[C@@H]1CC2(CC[NH+](Cc3ccccc3)CC2)[NH+]2CCC[C@H]12
",0.2344,0.786263378522,5.7649086048883555
"O=C1[C@H]2CCCN2C(=O)CN1c1ccc2sccc2c1
",2.2389,0.80837136215,2.9469902190959427
"CN1C(=O)C[C@H](NC(=O)NCc2cccc(C#N)c2)[C@@H]1c1ccc(Cl)cc1
",2.98288,0.8434177312700001,3.155222193069294
"Cc1noc(C)c1CCCNC(=O)NOCc1ccccc1
",2.65504,0.606562250166,2.2546288516922512
"C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCc2cc(F)ccc2C1
",2.9397,0.923324419793,2.5774369994036928
"CCC(CC)(CO)NC(=O)N1CCC[C@H](C)C1
",1.979,0.795960507518,2.9527833651344975
"Cc1cc(C(=O)[O-])ccc1NCCCC(=O)NC1CC1
",0.8292200000000001,0.733675403415,2.416599152034795
"Cc1cnc(NC[C@@H](c2ccccn2)N2CCOCC2)nc1-c1ncnn1C
",1.46092,0.693791224559,3.2954650245876493
"C[C@H]1CN(C(=O)NCc2cc(Cl)c3c(c2)OCCO3)C[C@H](C)O1
",2.43,0.897827399523,3.126000918562005
"COc1cc(C[NH+]2CCC[C@@H](C(=O)NN)C2)ccc1OC(C)C
",0.2672,0.408506500338,4.140878096816444
"C#Cc1cc(F)c(NC(=O)NCc2cccc(-c3ccccn3)c2)c(F)c1
",4.3298,0.6498716923669999,2.34176752027958
"Cc1ccc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cc1
",4.03342,0.7720625853120001,2.5806780712033235
"C[C@@H](C1CC1)N(C(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1)C1CC1
",3.0935,0.731836167828,3.014215512907352
"Cc1cc(N)nn1COc1ccc(Cl)cc1Cl
",3.11702,0.921354595388,2.352910117028772
"CCC[NH2+][C@@H](Cc1cc(C)ccc1C)[C@H]1CN(C)CCO1
",1.51854,0.869018131551,4.160566922273475
"CCCc1ccc(O[C@H]2CCC[C@@](CO)([NH2+]CC)C2)cc1
",2.2749,0.811265721124,3.945310742351703
"Cc1cc(NCCCc2c(C)noc2C)nc(C)[nH+]1
",2.16208,0.8404327970119999,3.4479972744388863
"CCCN(C)[C@@H]1COc2ccccc2[C@@H]1[NH3+]
",1.0724,0.8403074031479999,3.78563021265248
"Cc1ccccc1CC(C)(C)NC(=O)CSCC(F)(F)F
",3.72782,0.8408466500630001,2.5155947193332686
"Cc1cccc(-c2cncc(C(=O)NCc3csc(=O)[nH]3)c2)c1
",2.7368200000000003,0.770362920852,2.4937712415053017
"CCCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",2.3722,0.610873910938,3.013873620958408
"O=C(NCc1ccccc1)N[C@@H]1CCC[C@@H](O)C1
",1.7893,0.7688596250309999,2.544922370396653
"Cc1nc2sc3c(c2c2nc(CCC(=O)[O-])nn12)[C@@H](C)CCC3
",1.7697200000000002,0.736445904075,3.7496395302837247
"CO[C@H]1CCC[C@H]1n1c([C@@H](C)Cl)nc2ccc(C)cc21
",4.384519999999998,0.751556820289,3.4168158932741104
"CN[C@]1(C#N)CCC[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1
",0.16378,0.775197805825,5.336650655506562
"[NH3+]C[C@H]1C[C@H]1c1ccc(F)cc1F
",1.3102,0.725467686937,3.7629230257745117
"Cc1cc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCO3)no1
",2.38352,0.811587124473,2.4347145659779645
"C#CCOc1cccc(NC(=O)c2ccccc2Oc2cccnc2)c1
",4.1382,0.656751934501,2.0885683558604207
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)C1
",0.7951,0.738473083905,3.673722395498445
"O=C(Nc1ccc(C(=O)N2Cc3nc(-c4ccccc4)sc3C2)cc1)c1ccccn1
",4.6134,0.494097569731,2.254968623298085
"C[C@H](CCl)CS(=O)(=O)N(C)Cc1ccncc1
",1.7181,0.749385813593,3.0347285156361696
"CC[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O
",2.29438,0.699365958926,3.1071148639535777
"Cc1ccc([C@@H](c2c(C)n[nH]c2[O-])c2c(C)[nH][nH]c2=O)cc1
",1.60516,0.690220500307,3.6109348770342367
"Cc1ncc([C@@H](C)NCc2ccccc2C[NH+]2C[C@@H](C)C[C@H](C)C2)s1
",3.36312,0.8133410729530001,4.484370704125868
"Cc1c(CC(=O)N[C@@H]2CCOC(C)(C)C2)c(=O)oc2c(C)c(O)ccc12
",2.7317400000000003,0.818684120154,3.1204608377394663
"Cc1ccc(C)c(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCCC2)C(=O)CO3)c1
",3.30144,0.638436799351,2.8925063517768344
"CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1
",4.8025400000000005,0.389449274604,2.253572060245755
"Cc1nc(C2CC[NH+](Cc3cccc(-c4ccncc4)c3)CC2)n[nH]1
",2.13762,0.7712248134540001,3.5189360594614647
"CC(C)Oc1ccc([C@H](O)[C@@H](F)C(=O)[O-])cc1
",0.5952,0.834371408126,3.3707175499139352
"CCc1cccc(C)c1NC(=O)Cc1c(C)noc1C
",3.34346,0.911147914141,2.0660799911956325
"Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1C
",1.93864,0.5169659510369999,3.1296803094493857
"O=C([O-])CC1CC[NH+](C[C@@H]2Cc3ccccc32)CC1
",-0.2388,0.838351643538,4.546394531926394
"CC[C@@H](C)CN(CC)C(=O)c1cc(Br)cnc1N
",2.9345,0.900690292567,2.8861338815266584
"CN(Cc1cccnc1)C(=O)c1ccc2c(c1)CCC2
",2.8425,0.849478390416,1.9519258749670327
"COc1cccc(NC(=O)Cc2ccc3nc(NC(=O)C(C)C)sc3c2)c1
",4.0806,0.647119896616,2.032635880866362
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccnc(C3CC3)n1)C2
",0.682,0.878388420826,5.421177188406711
"CC[C@H]1CCCC[C@]12C(=N)NC(=O)N2CCOC
",1.97427,0.8085121545370001,4.430575311138499
"Cc1occc1C(=O)NC1CC[NH+](Cn2nc(-c3ccccc3)oc2=S)CC1
",2.20881,0.645299501172,3.4965682284233464
"Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1ccccc1F
",4.8620199999999985,0.5473487415039999,3.3981925672439512
"CC(=O)N1c2ccccc2C[C@H]1C(=O)OC[C@@H]1CC(=O)N(C2CC2)C1
",1.5183,0.785688923027,3.2601923141401308
"CC[C@H]1CCc2sc(C(=O)N/N=C/c3csc(C)n3)cc2C1
",3.79182,0.662829416461,3.170142911622598
"Cn1cc(Nc2nc(Br)cn3ccnc23)cn1
",1.9689,0.788730243709,2.88362513757054
"NC(=O)C1CC[NH+](CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)[O-])CC1
",-0.9248,0.645813626257,4.384775964641509
"CCN1CCOc2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc2C1=O
",3.30372,0.847660374521,2.2464506433098155
"C[C@@H]1CCN(C(=O)c2cnc(-c3ccccc3)s2)C[C@@H]1O
",2.653,0.924273366619,2.98656151158247
"COCC[NH+](C)[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
",0.621,0.7682889053120001,5.330356419802618
"O=C(Nc1ccccc1C(=O)NCC(F)(F)F)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
",3.2349,0.652033505321,2.4356958824132224
"COCC[NH2+]C/C=C/c1ccc(-c2ccc(F)cc2)o1
",2.3087,0.7894007556810001,3.18842322244714
"CC(=O)/C=C/c1c[nH]c2ccccc12
",2.7701,0.712683931681,2.1346340472306
"CN(C(=O)NCc1cccs1)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",2.137,0.859751292401,4.010629046788671
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CC1CCS(=O)(=O)CC1
",1.8354,0.8670330099690001,4.58392753163575
"C[NH+](C[C@H](O)COc1ccc(F)cc1)C[C@H]1CCCO1
",0.2591,0.7727630405410001,4.023853921035824
"Cc1ccc(N2N[C@@H](N3CCN(C(=O)[C@@H]4C=c5cc(Cl)ccc5=[NH+]4)CC3)C=CC2=O)cc1C
",-0.60236,0.662725439131,4.473194861262005
"C[NH+](Cc1ccccc1N1CCOCC1)[C@H](C(=O)N1CCCC1)c1ccccc1
",1.9016,0.8182285902169999,3.5800509122190385
"CC(C)[C@@H](CO)NC(=O)[C@@H](C)NC(N)=O
",-0.8237,0.5056866167040001,2.9424799573226395
"CC(=O)N(Cc1ccc(NC(=O)N(C)C2CCCCCC2)cc1)C1CC1
",4.384,0.761275996189,2.22415509536461
"Cc1ccc(NC(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1
",2.56052,0.8370677558580001,1.9945991417292015
"CC(C)CC(C)(C)C(=O)Nc1ccc(C(=O)NC(C)C)cc1
",3.8356,0.812480881878,2.0611411290700463
"CCN(CC)C(=O)[C@@H](C)[NH2+][C@@H]1CCCc2c1cnn2CC
",1.1007,0.8649796348109999,4.300366949248253
"Cc1ccsc1CN(C)C(=O)c1cccc(-c2ccoc2)c1
",4.58872,0.674742572616,2.3294376429010413
"c1ccc2c(c1)nc1nc(-c3ccc4c(c3)OCO4)ccn12
",3.2782,0.530269342214,2.2880373432007417
"CCC(=O)N1CCN(C(=O)CCn2cnc3c(C)cccc3c2=O)CC1
",1.17582,0.834515579749,2.2108115758704048
"COc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCCc4ccccc4)=NC(=O)[C@@H]32)cc1
",2.6566,0.700707998009,3.5886334797000847
"Cc1cccc(C)c1NC(=O)[C@@H](C)S(=O)(=O)Cc1nnnn1-c1ccccc1
",2.22114,0.682864798828,2.824441384812792
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4ncsc4c3)CC2)cc1
",3.3443,0.6569447806700001,2.1536002319938845
"OCC#Cc1ccsc1CN1CC[NH+]2CCCC[C@@H]2C1
",0.3449,0.7868980878149999,4.806592161118012
"CSc1nnc(Sc2nccc(C(F)(F)F)n2)s1
",3.22,0.63084516313,2.805145887530376
"C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCSc2ccc(C)cc21
",4.38552,0.749428897667,3.0464110507393984
"CC1(C)C(C(=O)N2CCOc3ccccc3C2)C1(C)C
",3.0898,0.77693999215,2.3400311800068216
"Cc1cccc(NC(=S)NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c1C
",3.00234,0.501747229228,2.479579207235512
"CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+][C@@H](C)c1ccc(C#N)cc1
",2.21978,0.90411385551,4.087569370627817
"COc1ccccc1C(=O)Nc1ccc2ncccc2c1
",3.4957,0.7795977730239999,1.626075398490176
"CN(C)C(=O)Cc1ccc(NCc2cc(F)ccc2Br)cc1
",3.831,0.846388324858,1.993444668662168
"COC(=O)[C@]1(C)C[C@H](C(=O)[O-])[C@H](c2ccccc2F)N1C
",0.5001,0.7746396811499999,3.867287399633524
"Cn1ncnc1CCNC(=O)N[C@@H](c1ccccc1)C(C)(C)C
",2.4442,0.889687293485,2.8412750554316557
"O=C([C@@H]1CCC[NH2+]CC1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1
",0.6892,0.8273283836049999,3.5568398838747037
"CC(C)c1c(C(=O)N2CCCC2)cnn1-c1cccc(Cl)c1
",3.8851,0.8331541117300001,2.1048144241842746
"Cc1ccc(Cn2ccc3cc(CO)ccc32)cc1
",3.49032,0.74019720671,1.853369223244796
"C[C@@H](CCc1ccccc1)NC(=O)CNC(=O)c1cccc(Cl)c1
",3.2073,0.7977014812559999,2.1740847436876582
"COc1ccccc1NC(=O)N1CCOC[C@@H]1CC(C)C
",2.974,0.918801869483,2.5920468217296246
"CN(Cc1ccc(Br)cc1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1
",3.8388,0.779361345903,2.4699121861626447
"Cc1cccnc1CNC(=O)CN(C)c1ccc(C(F)(F)F)cc1C=O
",2.97392,0.791971067564,2.5412502911971373
"COC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
",1.7031,0.730662888187,4.308668475348332
"Cc1nsc(NC(=O)N[C@@H]2CCCOC2)n1
",1.1470200000000002,0.825604216057,3.0472254593111683
"O=C(c1cc[n+]([O-])cc1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1
",3.1888,0.519485748475,2.5625268669558974
"COC(=O)c1ccc(NCC(=O)Nc2ccc(C(C)C)cc2)cc1
",3.6472,0.774309171943,1.7118996237374358
"Cc1nc(C(C)(C)NC(=O)c2ccn(-c3ccccc3F)n2)sc1C
",3.74984,0.7501632301710001,2.6538298314943667
"COC1CC[NH+](CCNC(=O)Cc2ccc(-n3cnnn3)cc2)CC1
",-0.9853,0.7071019879970001,3.4812004458710577
"CCC(CC)[C@H](NC(=O)NC1CC[NH+](C)CC1)c1cccs1
",2.2017,0.740094331946,4.077863648949788
"CCCc1noc(C[NH+]2CCC(NC(=O)c3ccc(C)o3)CC2)n1
",0.90082,0.8327272066329999,3.6287786233880115
"Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC[C@@H]3c3ccccc3)c2C)no1
",4.76746,0.590246965327,2.9255275386589457
"CC(=O)/C(C)=N/Nc1ccccc1[N+](=O)[O-]
",1.9716,0.480776598375,2.339202500393055
"COCCCn1c(C)cc(C2=NN/C(=N\c3ccc(F)cc3)SC2)c1C
",4.00874,0.749927102834,3.082029697363869
"Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C
",3.19518,0.5058585689790001,2.544172306410756
"COc1ccccc1N1C(=O)/C(=C/c2ccncc2)SC1=S
",3.4960000000000004,0.622885891249,2.1909365439999444
"CC[NH+]1CCC[C@@H]1CNCc1c(C)nc2sc(C)cn12
",1.16944,0.878442263002,4.795606763464816
"CCn1c(S[C@@H](C)C(=O)c2ccccc2)nnc1-c1ccccc1
",4.3285,0.475425426464,2.3262261759127227
"CC(C)NC(=O)N1CCC[NH+](Cc2ccccn2)CC1
",0.2902,0.853778858506,3.930654493841161
"C[C@@H](O)c1ccc(N2CCCOCC2)cc1O
",1.6722,0.828000401651,2.696813883529145
"CCOc1cc(CNC(=O)N2CCC[C@@H](C)CC2)ccn1
",2.8119,0.92172885149,2.544521306736144
"CS(=O)(=O)NCc1ccc(-c2nc(-c3ccsc3)no2)o1
",2.1073,0.774245285625,2.5895997742783234
"CC(=O)c1ccccc1OCCOCCCl
",2.5234,0.418144866622,1.9510807830406411
"O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
",4.5568,0.617586025867,2.96176501574546
"CCOc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1OC
",3.3561,0.8425945743909999,2.403476843127301
"O=C(COc1cccc(Br)c1)N/N=C/c1ccc([N+](=O)[O-])s1
",2.9479,0.466454664315,2.402408468849288
"CC(C)c1ccc(NC(=O)C2CC2)cc1
",3.1585,0.79169094262,1.4747777717119843
"Cc1ccc2c(CCNC(=O)N(C3CC3)[C@H](C)c3ccco3)c[nH]c2c1
",4.54702,0.654329814471,2.99220782025828
"O=C(CCOC[C@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1
",3.5176,0.797799869363,2.4536925505213234
"CCNC(=O)NCc1ccccc1OC
",1.5143,0.7952143079170001,1.606428723199523
"Cc1cc(C)c(N2C(=O)NC(=O)/C(=C/N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)C2=O)c(C)c1
",3.88296,0.567499701014,4.517032681111825
"Cc1ccc(-n2cnnc2SCC(=O)N2C[C@H](C)OCC2(C)C)cc1C
",3.0021400000000003,0.762140901666,3.2319940988445577
"CCn1ncc2c(C(=O)N[C@@H](C)C(C)C)cc(-c3cccs3)nc21
",3.954,0.737343717272,2.838962281338768
"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)c2cc(C#N)cn2C)c1
",2.81138,0.8433407238770001,2.7605349091026903
"Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)C4=CCCC4)CC3)cc2)n1
",3.77654,0.8354670374150001,2.3696035684164976
"CCCc1noc(CS(=O)(=O)Cc2nc(-c3cccs3)no2)n1
",2.2486,0.63623172285,2.7431950177290787
"C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1O
",4.3255,0.589047561866,2.5125308201376164
"CCc1nc(N(C)C[C@H]2CCC[NH+]2C)sc1CO
",0.3111,0.827735540194,4.861858086372987
"COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cccc(F)c1
",5.0851,0.466294159042,2.002348093561089
"Cc1csc([C@H](C)NC(=O)c2cccc(Br)n2)n1
",3.10002,0.870931732823,2.8567864969112726
"O=C1CC[C@@H](C(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3cccs3)CC2)N1
",0.8009999999999999,0.893614419751,3.432657674925725
"CCN(C(=O)N[C@H]1CCCc2ccc(F)cc21)[C@@H](C)CS(C)(=O)=O
",2.6677,0.8785372351559999,3.309630990998308
"C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1C
",1.62608,0.912963766038,2.876986785003256
"CN(Cc1ccccc1)C(=O)Cn1cnc2c(cnn2C)c1=O
",0.7886,0.7255730779,2.1536860451631843
"CC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)cc1
",4.302,0.762016047141,1.9094425950671905
"C=CCNC(=S)NCCc1ccccc1
",1.8792,0.588756996519,1.9116053907180481
"CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2O1)C(N)=O
",1.0063,0.853510492475,3.0853180211462394
"Cc1ccc(CC(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)cc1O
",3.0391,0.861108851906,2.7373118262796474
"CCS(=O)(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1
",3.3371,0.7655152641940001,1.8486945488141335
"CCOc1ccc(NC(=O)c2csc(-c3cnccn3)n2)cc1Cl
",3.9045,0.7214944313889999,2.203124442786004
"O=S(=O)(c1ccc(NC2CCCC2)nc1)N1CCCC1
",2.2206,0.927375358249,2.0707545221818857
"CCOC(=O)[C@H]1CC[C@H](NC(=O)N2CCC(OCc3ccccc3C)CC2)C1
",3.41742,0.74306543963,3.019513512736042
"CC(C)C[C@@H]1COCCN1CCC(=O)N1CCCCC1
",2.1359,0.777103941021,2.806273927039541
"C[C@H](CNC(=O)c1ccc(F)cc1)[NH+]1CCc2sccc2C1
",1.6467,0.89004197129,3.980064874710685
"CCOC(=O)COc1cccc(NC(=O)c2ccc(C)nc2)c1
",2.58422,0.82718890468,1.8426694771158445
"Cc1cccc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3F)no2)c1
",4.76642,0.653508192472,2.6524464065368645
"Cc1csc(N2CCCN(C(=O)CN3CSCC3=O)CC2)n1
",1.02312,0.833764858073,2.632022258285657
"COc1ccc2c(c1)=C(CCN/C(=N\C(C)=O)Nc1nc(C)cc(C)n1)C[NH+]=2
",-1.03916,0.474951349699,3.688638508635399
"CC(C)Oc1ccc(CNc2ncc(C(N)=O)cc2Cl)cn1
",2.6282,0.850791141019,2.332990948611725
"Cc1ccc(NCc2nnc(C3CC3)o2)c(OCC(F)(F)F)c1
",3.80862,0.8473550945209999,2.4998739075892193
"O=C(Cn1ncc2ccccc2c1=O)Oc1cccc(Cl)c1Cl
",3.3089,0.528238789137,2.1642432049264957
"O=C([O-])[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
",2.096,0.77821348514,3.5216646780889618
"COc1nc2c(cc1CNC(=O)[C@H]([NH3+])CO)C(=O)N(C1CCCC1)C2
",-0.7924,0.6501989816570001,3.644528153249848
"Cc1csc(SCc2ccccc2C(=O)O[C@@H]2CCCCC2=O)n1
",4.4123199999999985,0.55808461868,2.8940950722337924
"Cc1ccc(C2=NO[C@H](CC3(C(=O)NC[C@H](C)O)CCOCC3)C2)cc1
",2.17192,0.817400218207,3.4992306446472266
"COC[C@H]1CN(c2ccc(Cl)cn2)CCO1
",1.5866,0.813565009444,2.711778302120532
"Cc1ccc2[nH]c(SCc3cc(=O)n4ccccc4n3)nc2c1
",3.17152,0.580130249842,2.3801110703331907
"CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1C
",2.26722,0.89050771065,1.9072566582418167
"CCOc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1
",2.8531,0.774008100868,3.1323609320113905
"CC(C)(C)c1nn(Cc2cccc(F)c2)c(N)c1Br
",3.7127,0.888458212848,2.473547586058455
"COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCCC[C@@H]4C)c3c2C)c(OC)c1
",4.95644,0.5788960154680001,2.8823892678904564
"C[C@@H](CNC(=O)Cc1ccc(F)cc1F)C(=O)[O-]
",0.0095,0.829474174836,2.962382919988196
"Cc1ccc(CNC(=O)[C@H]2CCCN(c3nc4ncccc4n4cccc34)C2)cc1
",3.72372,0.5519658201259999,2.842221684077129
"CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl
",5.2303,0.753702648372,1.8412531590196028
"Nc1ccc2[nH]c(N3CCCSCC3)[nH+]c2c1
",1.5075,0.760372940132,3.841700427994402
"CC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2ccco2)CC1=O
",2.9445,0.756366424382,2.9441881228848463
"CC[C@H](C)N(C)C(=O)N1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-]
",1.6098,0.8012779714689999,4.055326784330627
"Cc1ccc([C@H](C(=O)N2CCC(O)(c3cccnc3)CC2)N(C)C)cc1
",2.50292,0.916461688643,2.8486467858835454
"CC1CCC(NC(=O)[C@@H]2CCCN(C(=O)N(C)C)C2)CC1
",2.0749,0.85138456323,2.6649787868422443
"COC(=O)c1cn(CC(=O)NC2CCCCC2)c2ccccc12
",2.8768,0.875941615856,1.9997614512955124
"Cc1cc(C)c2c(c1)[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)CCO2
",0.97194,0.901897283843,4.176395644893367
"O=C(NCCC(=O)N1CCCC1)c1cccc(-n2cnnn2)c1
",0.4046,0.880942802968,2.119578119701732
"CCOc1ccccc1CNC(=O)C1=C(C)C(=O)OC12CCCCCC2
",3.6678,0.794870843787,2.86702174957221
"COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3)s2)nn1
",2.48822,0.765915815103,2.2644468508127598
"C[C@@H]1[NH2+]CC[C@H]1c1nc[nH]n1
",-0.7561,0.582333259494,5.900330727447533
"C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(C(=O)N(C)C2CCOCC2)cc1
",2.4675,0.889640047591,2.9389421417534085
"COc1ccc(CNC(=O)Nc2ccc(N(C)C)c(C)c2)cc1OC(F)F
",3.99272,0.7367471464190001,2.167789163501224
"O=C1N=C([O-])/C(=C/NN2CCCC[C@H]2c2cccnc2)C(=O)N1C1CCCCC1
",2.0508,0.7855502533300001,3.713772937495529
"COc1ccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)cc1
",1.7694,0.940257106518,2.0833733394074
"OCC#Cc1cccc(CSc2cccc(F)c2)c1
",3.4618,0.667161112534,2.1862282442238183
"Cn1ncnc1CNC(=O)N[C@@H]1CCCc2ccccc21
",1.6919,0.908399834433,2.742309869157328
"CCCNc1cc(C)ccc1C(=O)N[C@@H](C)CC(C)C
",3.98132,0.763010645499,2.42839578938772
"Cc1sc(NC(=O)C[S@](=O)c2ccc(F)cc2)c(C)c1C
",3.55876,0.911629010417,3.0068746265741995
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CC[NH+]1CCCC1
",-1.9047,0.629630906783,5.965396972990858
"CC(C)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c1
",5.1835,0.394162727117,2.123408318987014
"CCN(Cc1ccc(Br)s1)C(=O)CC1([NH3+])CCC1
",2.4138,0.884499774472,3.2535570272478016
"CCC[C@H](COC)N1CCC(=O)N2CCCC[C@H]2C1=O
",1.4149,0.7738959077159999,3.3207416535747063
"CC(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1
",2.7559,0.769060889712,1.8321430029771744
"CON(C)C(=O)c1cnn2c(C)cc(C)nc12
",0.97954,0.737058711502,2.5478471838472463
"CCN[C@]1(C#N)CCC[C@@H]1CCOc1ccc(CO)cc1
",2.61978,0.806731875221,3.4781184346593927
"Cc1ccn2/c(=N/C(=O)[C@H]3COc4ccc(F)cc4C3)[nH]nc2c1
",1.78852,0.746220260821,3.548141226079946
"O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCN(CCc2ccccc2)CC1
",3.8645,0.583471004685,2.264776655115812
"Cc1c(C[NH2+][C@@H](C)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12
",2.21322,0.744773035509,3.432561362854268
"Cc1cccc([C@@H](C)NC(=O)c2cn(CC(N)=O)nn2)c1C
",0.87124,0.868111569775,2.782883351183038
"CCn1c(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n[nH]c1=O
",2.0213,0.75591298348,2.4188202586944296
"C[NH+]1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
",1.3514,0.776416615342,4.494192828445338
"Cc1ccsc1C(=O)N1CCCN(c2cc(-c3ccccc3)n[nH]2)CC1
",3.79912,0.743771073937,2.4935246311640658
"NC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1
",0.424,0.488375534563,2.755433905758208
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C/c1cccnc1
",0.3269,0.602763187904,3.2684722340976418
"COc1ccc(CNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
",4.89542,0.64339618738,2.060650985775567
"C[NH2+]C[C@H](C)C(=O)N(CCOC)C1CC1
",-0.5469,0.644517212471,3.9349446512617376
"C/C=C/Cc1nnc(C(=O)N(C)CCc2ccccc2)o1
",2.5029,0.7642026424349999,2.587052081970631
"CCCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCC3(CC2)OCCO3)[C@H]1c1cccc(Cl)c1
",4.7863,0.5875951107,3.817130704414185
"CC[C@H]1CCCCN1C(=O)CSCc1ncn(-c2ccccc2)n1
",3.2916,0.7929090592579999,2.924501369414872
"CC[C@](C)(NC(=O)N1CCS(=O)CC1)C(=O)[O-]
",-1.3211,0.7205490830910001,3.9176927296829915
"C[NH2+][C@H](C)c1cccn1CC(=O)N[C@H](C)C(C)C
",0.903,0.788169284401,4.041303509449908
"CN(CCS(C)(=O)=O)C(=O)C[C@@H]1CCC[NH2+]C1
",-1.1471,0.717301336704,4.230211458779982
"CCN1C[C@H](COC(=O)c2cc3ccc(OC)cc3nc2C)CC1=O
",2.57702,0.7794954201209999,2.8372696917113864
"CCOC(=O)c1nnn2c1nc(Sc1nnc(-c3ccco3)n1-c1ccccc1)c1ccccc12
",4.4461,0.239593918656,2.7810259373225605
"COCCOc1c(Cl)cc(NC(=O)CO)cc1Cl
",1.9494,0.791334486887,2.0970386599008624
"O=C(Nc1ccccc1)Nc1ccnn1Cc1ccccn1
",2.9704,0.7689339641240001,1.9870724696127908
"CC(C)[C@@H](NC(=O)[C@H](C)c1ccsc1)c1nc(-c2ccncc2)no1
",3.8101,0.703959287692,3.3524349453117765
"O=C1c2ccccc2C(=O)N1CCCn1nnc(-c2cccs2)n1
",2.0879,0.667738561521,2.3090418149790293
"O=C1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N1
",1.6321,0.731182529603,2.6007902742599622
"CC1(C)CN(CCN2C(=O)CNC2=O)CCO1
",-0.35100000000000003,0.7108084839659999,2.7328603625279553
"CC[C@H](C)N/C(NCc1cccc([N+]2=CCCC2)c1)=[NH+]\C
",0.7393,0.432092373975,4.3749343836592205
"CC[C@H](C)NC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.0455,0.824596147079,2.4505519588254607
"Cc1cc(F)ccc1S(=O)(=O)Nc1cccc(Cl)c1N1CCOCC1
",3.42492,0.8589772138930001,2.1982874999129063
"Cn1cc(C(=O)NCCc2ccc(O)cc2)c(-c2ccccc2Cl)n1
",3.4186,0.721542536057,2.0540321679209548
"N/C(=N/OCc1cc(Br)ccc1F)c1cc[nH+]c(N2CCCCC2)c1
",3.2297,0.462179328889,3.3823608515612573
"C[C@H]1CC[C@@H]2[C@H](CCCN2C(=O)CCCc2ccccn2)C1
",3.8315,0.8199941375859999,3.1603770951793213
"C[C@@H]1C[C@H](NC(=O)[C@H](O)c2ccccc2)CN1c1ccccc1
",2.5036,0.911026299776,2.9931277329943704
"O=C(C[NH+]1CCc2ccccc2C1)NC1CCCC1
",0.6864,0.836954468994,3.741526464993326
"Cc1cc(NC(=O)N2CCCCC[C@H]2c2ccco2)ccc1N(C)C
",4.80322,0.8336116878859999,2.7171933103462718
"O=C(NCC(=O)N1CCCC1)N[C@@H](CO)c1ccc(Cl)cc1
",1.295,0.7715235126819999,2.488988462845569
"C[C@H]1NC(=O)C[C@H]1c1ccccc1C1CC1
",2.556,0.8051085986300001,3.0917471357294035
"COCC(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",2.3139,0.8884425710320001,3.1680711869647014
"CC[C@H]1CC[C@H](Br)[C@H](Cc2nc(C)cs2)C1
",4.5838199999999985,0.7116879737909999,3.6758315402639727
"COc1ccccc1CNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N
",4.09751,0.624706094433,2.215807571655441
"CC[C@](C)([NH2+]CC(=O)NC[C@H]1CCCO1)C(=O)[O-]
",-2.2364,0.572549298628,4.476622877581778
"O=S(=O)(CC1CCC1)NCCCc1cccc(F)c1
",2.4778,0.781685700652,2.1047583774867817
"O=[N+]([O-])c1ccc(N[C@H]2CC[NH+](Cc3nnc(C4CCC4)o3)C2)nc1
",0.9096,0.599921768586,4.415322973480791
"Cc1cc(C)n2c(CN(Cc3cccc(F)c3)C[C@@H]3CCCO3)cnc2n1
",3.66644,0.647960696453,3.1218745948875584
"CC(C)Cc1ccc([C@@H]2OCC[C@H]2C[NH2+]C(C)C)cc1
",2.9345,0.8415177624500001,3.868300170058223
"CC(C)(C)c1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1
",4.3327,0.391637725933,2.6262866851234765
"Cn1cc(-c2nc(C(=O)OCc3ccc(C#N)cc3)cs2)cn1
",2.77228,0.685364984834,2.3219194932535547
"O=C1C(=O)N(CN2CCC(O)(C(F)(F)F)CC2)c2ccccc21
",1.5626,0.844932731408,2.618262849896912
"COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc(Br)c1OC
",3.6176,0.6343698041120001,3.3675821715308523
"COCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccc(COC)o2)C1
",1.7078,0.769640516154,3.7848196917113865
"O=C1CCCC2=C1[C@H](c1cccnc1)n1c([nH+]c3ccccc31)N2
",2.8724,0.744745405083,3.8513969800014696
"CCn1cnnc1[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2)C1
",2.7364,0.8289514793449999,2.718270991966232
"O=C(COc1cccc([N+](=O)[O-])c1)NC[C@H](O)c1ccccc1Cl
",2.4768,0.589204133335,2.461255737136701
"C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1
",2.4009,0.581676735798,3.0308142635266115
"O=C([O-])c1cccnc1C[NH+]1CCC[C@H]1c1ccccn1
",-0.2399,0.868896952735,4.662668510321437
"COCCCNC(=O)NCCc1ncc(C)s1
",1.32972,0.7323852803640001,2.3535521587636343
"Cc1ccc(-n2nc(S[C@@H](C)C(=O)Nc3ccccc3F)ccc2=O)cc1Cl
",4.4527199999999985,0.595743046766,2.6952177161737385
"COc1cccc(N2CC[NH+](CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)c1
",2.4662,0.562873203218,3.314769092423017
"CC(C)c1nc2sc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
",5.2213,0.470674077492,2.9702167876576913
"[NH3+][C@@H](CC1CCC1)[C@H]1CSCCO1
",0.9191,0.749696439877,4.554672090223578
"Cc1cccc(-c2noc(CS(=O)(=O)CCC(C)(C)O)n2)c1
",2.12082,0.8779098004639999,2.5045618187252203
"C[S@@](=O)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1
",4.0525,0.55877927095,2.8042611757676355
"[NH3+][C@H]1CCCCC[C@H]1C(=O)NCC1CCCCC1
",1.8737,0.746018934164,3.4575410094499097
"Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1F
",2.86362,0.610803367823,2.290506770648294
"c1ccc2c(CC[NH2+][C@H]3CCSC3)c[nH]c2c1
",1.7793,0.8540649063410001,3.889500874479372
"CC[C@@H]([NH2+][C@@H](C)c1ccccc1)[C@H]1CCCO1
",2.2686,0.832386283802,4.097487480351172
"CCN(CC)c1ccc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)cc1
",5.04287,0.473674940806,2.849503185019856
"Cc1cc(C)c(S(=O)(=O)N2CCN(c3[nH+]c4ccccc4n3C)CC2)c(C)c1
",2.42856,0.6795812969580001,3.12510636123071
"CS(=O)(=O)N1CCC(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",2.3577,0.5795640011550001,2.632243188273557
"Cc1ccc([C@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1
",2.82552,0.618138464063,2.971492569220917
"CC(=O)[C@H](C)[C@H](O)[C@H](C)c1ccc(C)cc1/C=C/CO
",2.69002,0.8360042240279999,3.769754448115496
"CN(C[C@@H]1CCOC1)C(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1
",2.3848,0.874731857757,2.8916867999371494
"COc1ccc(NC(=O)[C@H]2CCCN(c3nc4ccsc4c(=O)s3)C2)cc1
",3.5817,0.7056536055239999,2.838628441041404
"CCN(CCO)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1
",1.7374,0.8868109523109999,2.3604873254213867
"CC[C@H]1CCCCN1C(=O)N[C@H](C)CC(=O)NC(C)C
",2.2637,0.814495294627,2.9546503532084056
"C=CCNC(=O)[C@H](C)[NH+]1CCC[C@@H]1[C@@H]1CCCN1C(C)=O
",-0.2647,0.709821010795,4.867179011051271
"CC[C@@H](C)C(=O)Nc1cccc(C(=O)[O-])c1
",1.0347,0.834967683077,2.7413846410798564
"CC[NH+](CCNC(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C)C(C)C
",-0.4834,0.74659167552,5.065871300732426
"Cc1c(C(=O)N[C@@H]2CC(C)(C)c3ccccc32)cnn1C(C)C
",3.92482,0.902183369338,2.9962230636734124
"CC(=O)Nc1cccc(-n2cc3c(c2-c2ccccc2Cl)c(=O)n(C)c(=O)n3C)c1
",3.3067,0.540224049396,2.4391852468253092
"Cc1ccc2[nH]nc(C(=O)NC[C@@H](O)COCC(C)C)c2c1
",1.63462,0.731595694544,2.8159386601363803
"C[NH2+]C[C@H]1CCCC[NH+]1[C@H](C)[C@@H](C)C(=O)[O-]
",-2.6085,0.572019711298,6.442001755055092
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1
",4.28912,0.671460209771,1.832053506201124
"Cc1cc(F)c([C@@H](C)[NH+]2C[C@@H](C(=O)[O-])[C@@H](C)C2)cc1F
",0.23492,0.884258625564,5.155073392106332
"CC(=O)Nc1cccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)c1
",2.4906,0.630695490695,2.0754646231766842
"C[C@@H]1CCC[C@@]2(C)CCCC[C@]12O
",3.1178,0.602084504327,3.8014612764629288
"Nc1ncc(C[NH+]2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)cn1
",-0.0456,0.604546137719,3.5216996716724913
"CC[C@@H](NC(=O)N1CCOC[C@H]1CC(C)C)c1cccs1
",3.6557,0.877605824779,3.2857411074103715
"Cc1ccncc1NC(=O)[C@@H](CNC(=O)OC(C)(C)C)c1ccccc1
",3.63702,0.83562555788,2.62605179115225
"C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1ccccc1N(C)C
",2.4491,0.865202246246,4.059229435529594
"Brc1nccc2nccnc12
",1.7873,0.6262763090169999,2.5908238939895387
"CCc1c(C)sc(NC(=O)C2c3ccccc3Oc3ccccc32)c1C#N
",5.3669,0.64851339468,2.517315172627232
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCc2cn3c(C)cccc3[nH+]2)C1
",1.94082,0.856511525164,4.7112116575386525
"Fc1cc(Br)cc(NCc2noc(-c3ccccc3)n2)c1
",4.2503,0.7349269946670001,2.165766697355247
"Cc1ccc(Oc2nccnc2N2CCC[C@@H](C(=O)NCc3ccc(F)cc3)C2)cc1
",4.249219999999998,0.619728675677,2.6411944668294485
"Cc1nc2cc(NC(=O)c3cccc(C(F)(F)F)c3F)ccc2o1
",4.54642,0.66710091317,2.2664132235704386
"COc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCC3)C2=C1C(=O)CCC2
",5.0347800000000005,0.653625672143,3.203345063199372
"CSC(C)(C)C[NH2+][C@H](C)Cn1cnc(C)c1C
",1.59344,0.846092872075,4.439917345067609
"NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(CCc3ccccc3F)C2=O)CC1
",-0.7241,0.719379716802,3.9491277136894087
"CC(C)Oc1ccc(C#N)cc1NC(=O)NCC[C@@H](O)c1ccccc1
",3.5906800000000003,0.6911781279350001,2.610877976610628
"COc1cccc(CNc2ccc(Cl)cc2C#N)c1O
",3.53798,0.881769959947,2.0936487624244062
"C[C@H]1CCCN(C(=O)Nc2cc(C(=O)N(C)C)ccc2F)[C@@H]1CO
",2.1522,0.890651801153,3.0810650738385448
"COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3cccnc3)ccc2c1N
",4.8548,0.479462960667,2.255950044662661
"Cc1nn(C)cc1[C@H](C)NC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1
",4.11832,0.845640218562,3.0819883580961744
"COc1ccc2c(C)c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)oc2c1
",3.96552,0.660846760061,2.239086415159255
"NC(=O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O
",-0.2954,0.31831322531,3.0463687072666477
"CC1(C)CN(CC(=O)[O-])c2ccc(S(=O)(=O)N3CCCCC3)cc21
",0.7087,0.8118169160430001,2.8219418948991084
"COC(=O)[C@H](C)[C@@H](C)[NH2+][C@H](C)CC1CC1
",0.936,0.678462890036,4.491194881944409
"CCNC(=O)COc1ccccc1I
",1.8061,0.867707209311,1.8479575087690616
"NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",1.0933,0.447330752377,2.0151109500646083
"C[C@H]1CCCN1c1cccc(OCC(=O)[O-])c1
",0.804,0.785618727184,2.947158114298377
"O=C(Cc1ccc(F)cc1)NNC(=O)[C@H]1CC(=O)N(CC2CC2)C1
",0.7741,0.794571053372,2.6303544742205145
"O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1
",1.7048,0.594536858043,3.091614541415684
"CC(C)[C@@H]1CN([C@@H]2CCCC2(C)C)[C@H](C(C)C)C[NH2+]1
",2.4933,0.8317745474889999,4.93986413513699
"O=C(Cc1ccc(NC(=O)N2CCC[C@H]2c2ccsc2)cc1)N1CCOCC1
",3.5184,0.8360616266769999,2.720587913893466
"CCCCn1c(SCC2(CO)COC2)nc(C)c1C
",2.40104,0.781350036896,2.852314032281914
"CCc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccc3F)C3CCCCC3)cc2c1
",5.2047,0.6090631556930001,2.2853296678008017
"Cc1csc([C@@H](C)NC(=O)CCCO)n1
",1.40122,0.808865824736,2.7265217431941937
"O=C(CO)O[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1
",4.0953,0.665643670679,2.5500369203731346
"COC(=O)C1CCN(C(=O)Nc2ccc(F)cc2OCC2CC2)CC1
",3.0314,0.819919036738,2.155067719693127
"CCN(C[C@H](C)C#N)C(=O)CN(C)Cc1nc2ccccc2n1C
",2.01328,0.784070783777,2.9405967140702174
"CC1(C)CCCC[C@H]1[NH2+]CCCOCC1CC1
",2.3353,0.679951921222,4.073058114298377
"CCc1cccc(C(=O)N2CCC[C@H](CS(N)(=O)=O)C2)c1O
",1.0953,0.876145321164,2.8484448896445773
"C[C@@]1(c2cccc(NC(=O)CN3C(=O)CCOc4ccccc43)c2)NC(=O)NC1=O
",1.4954,0.669514865417,2.9140147507163725
"CC(C)Cn1c(SCC(N)=O)nc2c(sc3ncccc32)c1=O
",2.2396,0.565263732702,2.5458258306661414
"O=C(CN1CCc2[nH]ncc2C1)NCc1ccc(OC(F)(F)F)cc1
",1.9828,0.866095973373,2.4271314095244225
"CCOC(=O)C1=NN[C@@H](C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1
",2.5526,0.637319682012,3.0458925989091803
"C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC
",4.2207,0.288078542197,3.2004692594962214
"COc1ccc(-n2nnnc2SCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1
",4.01692,0.580916952096,2.204315435522231
"CC(C)c1cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)nc(N(C)C)n1
",3.5211,0.8558460109430001,2.755896644093413
"Cc1c([C@@H](C[NH3+])N(C)[C@@H](C)c2cccs2)cnn1C
",1.76602,0.913186294656,4.0321422784618015
"C[C@@H](NC(=O)N1CCc2cc(F)ccc2C1)c1cccc(OC(F)F)c1
",4.256,0.8452803191680001,2.6849112748192674
"O=C(CNc1nc2ccccc2s1)N1CCc2c(nc[nH]c2=O)C1
",1.3764,0.7589059452570001,2.6911600567372727
"CN(C)c1nc(N)nc(COc2ccccc2)n1
",1.0988,0.8801529627429999,2.089175606987389
"COC(=O)c1ccc(C)c(NCC(=O)N2CCc3ccccc32)c1
",2.78282,0.873517581205,2.0018764691483892
"Cc1nn(-c2nc3c(Cl)c(Cl)ccc3s2)c(C)c1C(=O)NN
",3.00914,0.415467564792,2.631893357186758
"C[C@H](Sc1nnc(SCC(N)=O)s1)c1ccc2ccccc2c1
",4.122,0.643457854938,2.772070116620465
"C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COc1ccc(F)cc1Cl
",2.4831,0.8554779168109999,2.6940227012280893
"C[C@H]1OCC[C@@H]1NC(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.6797,0.8766382603560001,3.4349997622708863
"COc1ccc(C)cc1NC(=O)[C@H](S[C@@H](C)[C@@H](C)O)c1ccccc1
",4.1859199999999985,0.74775851626,3.133625939888269
"COC(=O)c1ncn2ccnc(Cl)c12
",1.1693,0.673100383271,2.7583563253371075
"COC(=O)c1c(SCc2ncccc2C)nc(=O)[nH]c1C
",1.86064,0.530477520116,2.549235928124478
"C[C@H](O)C1CC[NH+](Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
",2.7019,0.598519344052,3.7861925955104168
"C[C@H](O)[C@@H](C)Sc1ccc(CC(=O)[O-])cc1
",0.8404,0.785742939563,3.5928240588063254
"O=C(c1cccnc1)N1CCC[C@@H]1c1nc2ccccc2s1
",3.6686,0.705837324806,2.514303114496649
"O=C(N/N=C/c1ccccc1O)c1ccc([O-])nn1
",0.0197,0.6113465154469999,2.8496386871142616
"CS(=O)(=O)Cc1ccc(C(=O)Oc2cccc(-n3cccn3)c2)cc1
",2.6361,0.516931415875,2.1280700877476075
"Cc1ccc(N(C)C(=O)c2c3c(cn(-c4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1C
",4.88604,0.571213126659,2.6600935605777547
"C[C@@H]1COc2ccccc2N1Cc1ncc(C(C)(C)C)o1
",3.7596,0.8175815852339999,3.0516405635809942
"COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)o2)cc1
",5.0177,0.435289800975,2.470609201231793
"O=C(N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F)C1CCOCC1
",3.8843,0.8764548925229999,3.0728957177647547
"O[C@@]1(C(F)(F)F)CC(/C=C\c2cccs2)=NO1
",2.7885,0.885620474878,3.791587656033238
"C=C(OC(C)=O)c1ccccc1
",2.2204,0.493307975977,2.094397505463782
"CC(C)([NH3+])c1cn(C[C@@H]2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)nn1
",2.1455,0.812662656257,4.7755079243015786
"CCOc1ccc(CCC(=O)Nc2ccccc2C)cc1OC
",3.97362,0.8118437249480001,1.6272361043347807
"Cc1nsc(NC(=O)C2([NH3+])CCCCC2)c1C(=O)[O-]
",-0.30168,0.820803176978,3.8743785293233337
"CCN(CC(=O)N(C)c1cccc(C#N)c1)c1ccccc1
",3.04758,0.8412604421340001,2.1682141760453177
"C[C@H](c1cccnc1)N(C)C(=O)c1ccc(-n2ccnn2)cc1
",2.4955,0.741837360299,2.783046340396689
"Cc1cc(C)cc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1
",3.96064,0.742084993248,2.655709032757379
"COc1ccc(CN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1OC
",3.8107,0.580337101618,3.6854459865427214
"C[NH2+][C@H](C)c1cc(F)ccc1OCCN1CCOCC1
",0.7909,0.852489215022,3.2785273683350877
"CCSc1nnc2c(n1)O[C@H](c1ccco1)N(C(=O)CC)c1ccccc1-2
",4.0778,0.605659182228,3.2710136481419965
"Cc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1
",2.5503400000000003,0.6333447777929999,2.135691346453406
"Cc1ccccc1/C=C1\SC(N2CCN(c3ccccc3F)CC2)=NC1=O
",3.92662,0.714075718734,2.2585111689386133
"O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1
",1.3129,0.773242707041,2.4796746381268044
"COc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc(F)cc3)[nH]n2)cc1
",3.3784,0.5351102986240001,2.113146953081124
"[NH3+][C@@H]1C=C[C@H](C(=O)N2CCC[C@@H]2C2CCCC2)C1
",1.3542,0.7459968512559999,4.239335177298086
"CC[C@@H](c1ccc2c(c1)CCCC2)c1n[nH]c(=S)n1/N=C/c1cccc([N+](=O)[O-])c1
",5.15179,0.247883489377,3.2457629712783014
"CC(C)n1cc(NC(=O)C(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)cn1
",2.7891,0.7841191142499999,3.3672861540027363
"Cc1c(C(=O)NC(=N)c2ccc(F)c(Cl)c2)cnn1C
",2.27639,0.6600252801150001,2.638197846673489
"COC(=O)[C@H](C)NC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1[O-]
",1.256,0.841949450744,3.2675492554312484
"Cc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)nn3c2[O-])cc1
",4.03644,0.502451245942,2.8390140484299837
"CC(C)[C@H](NC(=O)c1ccc(Cn2ccnc2)cc1)c1nc2ccccc2[nH]1
",3.9348,0.519399887639,2.714078136949542
"O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1
",2.0253,0.5519162170440001,2.80475785490205
"O=C([O-])Cc1c[nH]c(=S)n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
",1.85969,0.849806657165,3.0189319545627367
"O=C(CCc1nc(C2CC2)no1)N[C@@H](c1ccccc1F)C1CCCC1
",4.0664,0.781234492563,2.8950919449984056
"O=C(NCc1ccc[nH]1)C(=O)c1ccc(Br)cc1
",2.2763,0.673541045979,2.2958280956751733
"COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1
",2.26702,0.664197869637,3.1323413893718346
"CC(C)C[C@H]1CSC(N[C@H]2CCCC2(C)C)=[NH+]1
",1.7528,0.8094807475579999,4.900166387884474
"O=C(c1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1nc2cc(-c3cccnc3)ccc2o1
",5.8859,0.395803773738,2.8600760173286734
"CC[C@H](OC(=O)CCc1cnn(C)c1)c1ccc(C)cc1
",3.35562,0.7504863019689999,2.6719860655366645
"O=C([O-])/C=C/C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
",0.6019,0.5059770010310001,2.7369490798380687
"CCCC[C@H]1C(=O)N(C)CCN1Cc1cn2ccc(C)cc2[nH+]1
",1.89462,0.850692466062,4.131066985905027
"CC(=O)Nc1ccc(NC(=O)CSc2ncccc2C#N)cc1
",2.64248,0.820839889845,2.0013634416128863
"CCc1nc(Cn2ncn3cccc3c2=O)cs1
",1.5632,0.724427814243,2.7268686804297837
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)N1CC[NH+](CC(C)C)CC1
",0.6323,0.7827910483220001,4.9332627417356285
"O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
",2.4321,0.645089359675,1.7928252487378271
"CCc1cc(=O)[nH]c(-c2ccc(N[C@@H]3CCN(C(=O)OC)C3)nc2)n1
",1.6469,0.882735286998,3.128958424105752
"O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(c2ccccc2)CC1
",4.0783,0.465249000534,2.362761035390712
"C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+]CC(C)(C)N1CCOCC1
",-0.4449,0.721200889747,5.2054553464607665
"O=C1C[C@H](c2ccccc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21
",4.6232,0.744343928002,4.468514604348776
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)NCc2n[nH]c(=S)n2C)cc1
",1.59351,0.801534165713,2.928401120282814
"CC1CC[NH+]([C@@H](C)CNC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)CC1
",1.932,0.798389780045,3.897982040632498
"CCc1c(C[NH2+]C(C)C)cnn1-c1ccc(F)cc1C
",2.35402,0.894367462729,3.2442315995872413
"Cc1cc(C)cc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1
",3.80774,0.7494728333399999,2.8690492430184182
"CC(C)[C@H](C)[NH2+][C@H](C)[C@H](O)c1ccc(F)c(F)c1
",1.9946,0.836728044759,4.138151518730797
"CCOc1cccc([C@H](C)[C@@H](C)O)c1
",2.5696,0.796066786027,2.6349343068019544
"CC(=O)c1cc(F)cc(CN2CCC[C@@H](CN3CCOCC3)C2)c1O
",2.2781,0.827560092269,2.827200027572708
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC(C)(C)Cc1ccccc1Cl
",3.6493,0.8152289025139999,3.2445348786127357
"O=C(Nc1ccccc1I)C1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.4697,0.656455085468,2.0470419236048616
"Cc1cccc(N2C(=S)N[C@H]3C[C@]2(C)Oc2ccc(C)cc23)c1
",4.23794,0.7613002223459999,3.9868286913691113
"O=C(C[C@@H]1CCCc2ccccc2[C@@H]1O)NCCO
",1.1711,0.723161374631,2.9171732449312318
"CC[C@H](C#N)OC(=O)c1ccc(OC)cc1
",2.15418,0.7303552300220001,2.4776700777362226
"CN(Cc1cccc(C#N)c1)C(=O)NCCc1cccc(C(N)=O)c1
",2.04128,0.8480340451839999,2.103708379033785
"C[C@H]1CCC[C@H](C)C12NC(=O)N(CC(=O)N(C)Cc1cnn(C)c1)C2=O
",1.1252,0.82497857714,3.9343535392906337
"CN(Cc1cccc(OC(F)(F)F)c1)C(=O)Nc1cnn(C(C)(C)C)c1
",4.2006,0.8427972382019999,2.5305112477054195
"CC1(C)C(CNC(=O)N(CC(=O)[O-])CC(=O)[O-])C1(C)C
",-1.82,0.654974697899,3.8544681030837458
"Cc1cc(NC(=O)C(=O)N[C@@H](C)c2nc(C)cs2)c2ncccc2c1
",3.12404,0.698644832764,2.8831954059971
"CCOc1ccccc1OC(=O)Cn1cccc(C(F)(F)F)c1=O
",2.8714,0.6150579690219999,2.190897139654353
"CCc1ccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1
",3.5728,0.635804406115,1.929963124675183
"COc1cc(C[NH+]2CCC[C@H]2CSC)cc(OC)c1OC
",1.6227,0.836317655808,4.285093128270868
"[NH3+]CCc1cc(F)c(OC[C@@H]2CCOC2)c(F)c1
",1.1645,0.8720806765160001,3.5454578634271097
"CN(Cc1ccc(C(=O)NC[C@@H]2COCCO2)c(=O)[nH]1)Cc1n[nH]c2c1CCCC2
",0.754,0.625733785377,3.4289277667875218
"Cc1ccc(-n2c(SCC(N)=O)nc3c(sc4ccccc43)c2=O)cc1
",3.48622,0.423955837778,2.2691762670104385
"Cc1cccc(CNC(=O)N[C@@H](C)C(=O)N2CCCC[C@@H]2C)n1
",1.97872,0.895983046625,2.9427228083549046
"CCCn1nnc2cc(S(=O)(=O)N3CCCC[C@@H]3C(=O)NCc3ccc(C)cc3)ccc21
",3.00932,0.584440791742,2.7711804515232408
"O=C(NC[C@@H]1C[C@H]1c1ccccc1)c1cc(C2CC2)on1
",3.0855,0.905280676475,3.050619834407187
"C[C@H]1CCCN(c2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])C1
",1.971,0.6246752615110001,2.989991793553207
"CCOC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1C
",4.49602,0.715192719274,1.822733510424133
"COC(=O)Cc1ccc(C[NH+](C)[C@@H]2CCN(c3ccccc3Cl)C2=O)s1
",1.9372,0.767313585689,4.021466506009115
"C[NH+](CC(=O)NCC(=O)N1CCCC1)Cc1cc(Br)cs1
",0.2639,0.7678728886249999,3.8061339142980737
"O=S(=O)(NCCCn1ccc2ccccc21)c1ccc(F)c(F)c1
",3.2881,0.681931876801,2.090895021184588
"COc1ccc(Cc2ncc(C(=O)[O-])c(C)n2)cn1
",0.14292,0.795054837674,2.7758448796638504
"COc1cc([C@@](C)(O)C2(C)CC2)ccc1Cl
",3.3562,0.861603698239,3.1017691286852718
"CC1(C)CC(NC(=O)NCc2ccccc2Cl)CC(C)(C)[NH2+]1
",2.4222,0.785490043101,3.1248948956482963
"C[C@@H](Cc1ccc(O)cc1)NC(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1
",3.6209,0.7103622882549999,3.1409085272531616
"COc1ccc(NC(=O)CCCCO)cc1O
",1.5019,0.663580890235,1.7680603625279527
"CN(CC(=O)Nc1ccc(Cl)cc1)CC1=NC(=O)C2=C(c3ccccc3Cl)CSC2=N1
",4.4015,0.64640087566,3.021100556749252
"C[C@@](O)(CNC(=O)NCCNC(=O)c1ccccc1)c1ccsc1
",1.6848,0.57922409747,2.7812589518324544
"CSC1(CNC(=O)CCc2c[nH]c3ccc(C)cc23)CCOCC1
",3.43732,0.824792335128,2.8476187571672757
"Cc1c(C[NH2+]CCc2ccccc2F)cnn1C
",1.17372,0.801935175274,3.238580131874267
"C=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCCC3
",4.56202,0.341438409017,2.346475486859502
"C[C@H]1[NH2+]CCC[C@@H]1NC(=O)[C@@H]1CCCOC1
",-0.3565,0.701484802485,4.493892075381028
"Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)C(C)(C)C)ccc32)cc1
",4.12112,0.8300048760969999,2.1464660865781457
"Cc1ccc([C@](C)([NH3+])CCC(C)C)cc1F
",3.02742,0.8050079974050001,3.348893304509449
"COc1ccc2cc3c([nH+]c2c1)N(c1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1)CC3
",3.3397,0.324278274203,3.066855839859121
"COC[C@H](C)[NH+]1CCN(CC(=O)Nc2nc3ccccc3s2)CC1
",0.4702,0.812440896795,3.7068643030030226
"Cc1ccc2c(c1)CCN2Cc1nc2c(oc3ccccc32)c(=O)[nH]1
",3.54042,0.595772649383,2.5252430169985605
"O=C(CCN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCc1c[nH]c2ccccc12
",4.0923,0.525274325766,2.3408701685980766
"Cn1cnc(CNC(=O)NC2(c3cccc(Br)c3)CCC2)n1
",2.4562,0.8751650881990001,2.81957298497832
"C[NH2+][C@@H](Cc1c(F)cccc1F)c1ccc(OC)cc1Cl
",3.1038,0.890315328925,3.3351827656220845
"COc1ccc(-c2ccc(CNC(=O)C3CC[NH+](C(C)C)CC3)cc2)cc1
",2.6817,0.820969655657,2.8459509368629963
"COC[C@H](NC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1)c1ccco1
",1.3052,0.8165791775010001,3.1529154314099017
"Cc1cccc(C)c1NC[C@H](C)Oc1ccccc1
",4.1828400000000014,0.831013235441,2.268721245213106
"CSC[C@](C)(O)CNC(=O)c1cccc(-c2noc(C3CC3)n2)c1
",2.4578,0.799353269183,3.0362575741057025
"CCc1sc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C
",3.5134199999999995,0.8759147885359999,2.6095366404192473
"Cc1ccc(CSCC(=O)NNc2ccccc2C(F)(F)F)cc1
",4.39032,0.724019162372,2.119146007204714
"Cc1cc(C(=O)NCC(=O)NC2CCCCCC2)n(C)n1
",1.29732,0.830595503521,2.1228224991805402
"CCNC(=O)c1cccc(CNC(=O)[C@H]2COc3ccccc3C2)c1
",2.3038,0.880412186698,2.453552384019078
"COC(=O)c1ccc(NC(=O)N2CCCC[C@@H]2c2cc(C)on2)c(Cl)c1
",4.1821199999999985,0.778980153583,2.7749681768213765
"CCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1[O-]
",1.0316,0.800618993495,2.8135866479738336
"Cc1ccc(C)c(SCCCOc2cccc(C#N)c2)c1
",4.73632,0.545047583916,2.080686697355248
"COc1ccccc1N1CC[C@H](NC(=O)Cc2cccc(OCC#N)c2)C1
",2.53518,0.814729979663,2.5921811037632967
"CCN1C(=O)[C@](C)(C(=O)Nc2c(C)nsc2C)Sc2ccccc21
",3.61594,0.826756074521,3.2838449658184685
"CN1CCO[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)C1
",2.0991,0.75905256075,3.2201018340552574
"C[C@H](CCc1ccccc1F)C(=O)N1CCC[C@@H]([NH+]2CCCC2)C1
",2.0641,0.880430530956,4.220889658351022
"CC[NH+](Cc1ccccn1)C[C@H](C)[C@H](O)c1ccccc1
",1.8561,0.819944234531,4.014463608424733
"O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(OC(F)F)cc1
",3.2304,0.771315547822,2.5404227309666356
"O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccccc1Cn1cncn1
",4.2794,0.494433591256,2.352941128152344
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccnc(-n2cncn2)c1
",1.514,0.6736476074750001,3.158805665788483
"COC(=O)C1=C(C)C(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)=N[C@H]1C
",1.6478,0.737049662235,3.4544464878852037
"C=CCOc1ccccc1/C=C1\S/C(=N/c2cccc(C)n2)N(C)C1=O
",4.1886199999999985,0.5657344482710001,2.6596845830187537
"Cc1cccc(O[C@H](C)CNC(=O)NCc2ncn(C)n2)c1
",1.39022,0.8537135341959999,2.987959182448547
"CCN(C(=O)c1ccc(CNS(C)(=O)=O)o1)C1CCCCC1
",2.1236,0.8705743294670001,2.394374807375913
"Cc1ccccc1[C@@H]1CCN(C(=O)[C@H](C)NC(=O)c2ccoc2)C1
",2.72242,0.934938277238,2.98209141912222
"O=C(Nc1c[nH]nc1-c1ccccn1)N[C@H]1CCc2ccc(F)cc21
",3.4198,0.670716138253,3.1452716938188683
"Cc1ccc(NC(=O)c2ccccc2OCc2cscn2)cc1F
",4.42192,0.714511006982,2.039392670210752
"COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc([N-]S(C)(=O)=O)c2)c1
",3.1596,0.788322328242,3.2419150089203987
"O=S(=O)(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1ccc2c(c1)OCCO2
",3.3099,0.620762032803,2.6456827399506637
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1C1CCC(C(F)(F)F)CC1
",0.1507,0.802140859893,5.319284044639252
"O=C(c1cccnc1)[C@H]1CCC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cn4ccccc4n2)CCO3)C1
",2.4419,0.42941699642,4.172885372114388
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(F)cc(F)c1
",3.9738,0.7159147848749999,3.891774979342925
"Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1
",3.3085400000000003,0.788454322939,1.8936433176246048
"CC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(F)cc2)C1=O
",4.7232,0.523847682878,2.853016552067011
"CC(C)Cn1ccnc1C[NH2+]Cc1cnc(-c2ccsc2)s1
",2.9877,0.715111498908,3.607966145648295
"Cc1ccc(N)c(-c2nc3ccccc3[nH]c2=O)c1
",2.4807200000000003,0.65195991672,2.053300225575798
"COCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
",3.23942,0.457019330597,1.6023782358167864
"CCN1CCN(C(=O)[C@@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1
",2.64472,0.694170788841,2.9282539315428053
"CC(C)Cn1ccnc(Nc2cccc(OC[C@H]3CCCO3)c2)c1=O
",3.2007,0.823697677989,2.822008153249847
"Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NC(C)C
",0.85962,0.785552964567,3.2130921615462285
"Cn1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)c(-c2cccs2)n1
",3.9105,0.488021268032,2.4597388849149446
"CC[C@H](NC(=O)c1sc(NC(=O)C2CC2)cc1C)c1ccc(Br)cc1
",5.04862,0.658030832584,2.7304586549220873
"C[C@H]1CN(C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)C[C@@H](C)S1
",2.9444,0.8467211549089999,3.122436745656968
"CC(C)(C[NH2+]Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O
",1.88,0.908207171437,3.4413682901490343
"O=[N+]([O-])c1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
",2.1008,0.568827357803,3.0678633296137883
"CCc1ccc2oc(C(=O)NC[C@@H](C)Oc3ccc(Cl)cc3)cc(=O)c2c1
",4.2061,0.662489332087,2.655557575267503
"CCCc1nn(C)c2c1[nH]c(=S)n2[C@@H](C)C[NH+](CC)CC
",1.87059,0.771769319604,4.612698108355577
"CC(=O)Nc1sc(N/N=C/c2cccs2)nc1-c1ccc(C)cc1
",4.58442,0.496226548366,2.4598261150268077
"O=[N+]([O-])c1cc(Cl)ccc1OC1C[NH2+]C1
",0.5726,0.620407256499,3.2630558204924713
"[NH3+]CCS(=O)(=O)/N=c1/cccc[nH]1
",-1.5129,0.660390416885,4.31583590385498
"Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
",3.55512,0.374547733742,2.2933520168230714
"C#CCOc1ccc(/C=N/O)cc1OC
",1.5153,0.353997867439,2.369388063858862
"CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc[nH]3)o2)cc1
",3.5827,0.611682671966,2.8385908455575404
"COc1ccc2c(c1)[C@@H]([NH2+]C[C@@H]1CCC[C@@H]1CO)CCC2
",2.0446,0.87563359309,4.145059850543271
"C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N21
",4.1454,0.4354214207600001,3.3204700196800694
"CCc1ncc2c(n1)C[NH+]([C@@H](C)C(=O)N1CCOCC1)CC2
",-0.7727,0.832767907709,4.385207731853542
"COCC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1C
",1.18872,0.447356302813,2.923459698344536
"CCOC(=O)c1cc(NC(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1
",4.0756,0.717995334425,1.9937741147670032
"O=C(Nc1cccnc1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
",3.3443,0.7897444390780001,3.1438622311379465
"COC[C@H](C)Nc1ccc2nnnn2n1
",-0.0339,0.781997533546,3.183899159311826
"CSc1ccc([C@@H](C)[NH2+]C2CCC(C[NH+](C)C)CC2)cc1F
",1.8753,0.7701967425470001,4.779797676529823
"N#Cc1cccc(NC(=O)CS(=O)(=O)c2nc3ccccc3[nH]2)c1
",1.84698,0.756660274223,2.326139138831648
"COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC
",3.01242,0.819670569419,2.4552017398423764
"Cc1c(F)cccc1NC(=O)Nc1ccc(N(C)C)cc1
",3.84412,0.8720444839110001,1.7935892437743457
"Cc1ccc2c(c1)CCCN2C(=O)Cc1cccc(OCC#N)c1
",3.4193,0.849454081464,2.196458222050218
"C[C@@H](CCCCl)[NH2+]Cc1nn(C)c2ccccc12
",2.0442,0.801881697946,3.833813519535707
"CO[C@H]1CN(C(=O)c2cc3sccc3[nH]2)CC[C@H]1[NH3+]
",0.7008,0.86453004396,4.000114270572254
"CN(C)C(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)CCC(=O)N2
",1.0293,0.8961820925570001,2.792184636766331
"COc1ccc(C(=O)O[C@@H](C)[C@H]2CCCO2)cc1F
",2.5586,0.7855664541419999,2.9622801147909303
"CC(=O)N(C)CC(=O)O[C@H]1C=C(c2ccc(Cl)cc2)CC1
",2.9073,0.796815783591,3.005114330608824
"CC1CCC(CN(C)C(=O)C(=O)Nc2cc(F)cc(F)c2)CC1
",3.188,0.8555308044230001,2.3811815312155917
"Cc1ccc2nc(COc3ccc(C(=O)N[C@@H](C)c4cccnc4)cc3)cn2c1
",4.10772,0.521095486778,2.69022073969333
"CCc1cc2oc(=O)cc(CSc3nncn3-c3ccccc3OC)c2cc1Cl
",4.8904,0.308139221429,2.5214658483052848
"CCCNC(=O)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1
",2.4225,0.8442821152490001,2.472265988545677
"CCN1C(=O)[C@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21
",3.1844,0.449278439517,2.8496612711089124
"O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CC1
",1.6794,0.595062870009,2.377533837285082
"COc1ccc(CN2C(=O)[C@H](CCC(=O)Nc3ccc(Cl)c(Cl)c3)N=C2O)cc1
",4.0457,0.6605738608489999,2.8810654283380206
"Fc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1
",3.0559,0.7299028399349999,1.9226018180745257
"C[NH+](CCNC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)Cc1ccccc1
",-0.2659,0.744398116198,3.7332695926332935
"Cc1cc(=O)cc(C)n1-c1cccnc1
",1.84934,0.708388606711,2.290168283639081
"O=C(NCc1nnc2n1CC[NH+](Cc1cccs1)CC2)c1ccccn1
",0.3058,0.69422580428,3.90109220074266
"CC[C@H]1COCCN1C(=O)NCCc1csc(-c2ccccc2)n1
",3.173,0.892524181803,2.7653556551291576
"CCc1ccccc1N1C[C@@H](C(=O)N[C@H](C)C(C)C)CC1=O
",2.7626,0.903897952525,2.798886632952444
"CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)NC[C@H](C)c2ccccc2)CC1
",4.2632,0.7364838883399999,2.5891968854987457
"Cc1cc(/C=N/NC(=O)CC(=O)NC(C)C)c(C)n1-c1ccc(Cl)cc1
",3.11234,0.456844592266,2.300354516549252
"CCCC[C@@H](NC(=O)C1CC=CC1)c1ccc(OC)cc1
",4.0089,0.742183326339,2.59375592212076
"CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3)C2)c(=O)n(C)c2ccccc12
",3.8148,0.565323843846,3.0308455938419714
"CCOC(=O)[C@@H](C)Nc1nc2c(C)cccc2s1
",2.96822,0.854190435633,2.6064812661420422
"CC(C)(O)CNC(=O)c1cc2cccc(F)c2o1
",2.0726,0.881226588694,2.332988424422057
"C/C(=N\NC(=O)COc1ccc(Cl)cc1C)c1cccc(O)c1
",3.27322,0.640874149031,2.056926792204603
"O=c1ccc2ccc(OCc3nc(-c4cccc(Cl)c4)no3)cc2o1
",4.0754,0.494802651517,2.2016754722145784
"O=C(CSc1ncnc2sc3c(c12)CCCC3)NC[C@@H]1CCCO1
",2.9574,0.647355854841,2.9132010970112194
"CCNC(=O)c1ccc(NCCOc2ccccc2)[nH+]n1
",1.1363,0.758150567397,3.0131740113527243
"CC(C)Cn1cnnc1[C@H]1CCC[NH+]1C/C=C/c1ccc(F)cc1
",2.5064,0.882594782705,4.376201364036641
"Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)c1
",1.83472,0.750091391752,3.9700414422646713
"COc1ccc2c(c1)=C(CCNC(=O)C(=O)Nc1ccc(Cl)cn1)C[NH+]=2
",-1.2469,0.602556095219,3.326998096532268
"Cc1ccccc1NC(=O)[C@@H]1CC(=O)O[C@H]1c1ccccc1
",3.23792,0.870411066293,2.696240698886511
"OCc1ncc(-c2cccc(Br)c2)s1
",3.0649,0.898583593296,2.3349671241536765
"Clc1ncc(Cl)c(NCCc2cscn2)n1
",2.8945,0.8644542550990001,2.700744127522245
"COC(=O)c1sc(NC(=O)c2ccc(-c3cscn3)cc2)nc1C
",3.61392,0.7014096494,2.254511763266036
"CCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C
",4.22382,0.560496064678,2.543871844598149
"C[C@H]1CN(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc2S1
",2.689,0.759700963221,3.3884944311031173
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC1(C(C)C)CC1
",1.18462,0.83004171619,2.9208010760196483
"CCC(=O)N[C@@H]1CCC[NH+](CCc2ccc(OC(F)(F)F)cc2)C1
",1.7012,0.830752876956,4.04870517275226
"Cc1nc(N2CCCC2)cc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1
",1.46382,0.814898037154,2.200246977035272
"O=C(Nc1ccccc1)c1cccc(CSc2nnc(C3CCCCC3)o2)c1
",5.6619,0.534938310874,2.127412549296583
"O=C(CC1CCCCC1)Nc1nccs1
",3.052,0.847162781425,2.0378925593633586
"Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1
",3.20696,0.711197599763,2.3570891140105767
"Cn1c(SCc2cn3ccsc3n2)nnc1N1CCOCC1
",1.6532,0.681021885956,2.7410892743465194
"C[C@@](CO)(NC(=O)Nc1cc2c(cc1Cl)OCCCO2)C1CC1
",2.7838,0.7823460723479999,3.1738207285085767
"COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1cccc(NS(C)(=O)=O)c1
",4.2211,0.756975542013,3.4266571796826453
"O=C1CN([C@H]2CCS(=O)(=O)C2)c2cc(Br)ccc2N1
",1.3947,0.8443585369959999,3.09307305943662
"Cc1cc(C)c(NC(=O)N2CC[C@H](C)C[C@H]2C)c(Cl)n1
",4.0041400000000005,0.7677057314419999,3.190691378849431
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccccc1C#N
",3.15478,0.833979394498,2.548682404332752
"O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)c1nc2c(F)cccc2s1
",3.4879,0.456112346417,2.7047498514448325
"COc1ccc(C(=O)Nc2ccc([C@H]3SCC(=O)N3c3ccc4c(c3)CCC4)cc2)cc1
",5.2148,0.5647652570080001,2.682336277335148
"Cc1ccc(-c2noc(-c3ccno3)n2)cc1
",2.70002,0.6699728701709999,2.248597966455941
"C[C@@H]1CCCC[C@H]1N(C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
",3.5409,0.7903289717380001,2.939621949838422
"COc1ccccc1[C@@H]1C[C@@H]1C(=O)NC[C@H](O)c1cccc(F)c1
",2.7876,0.851488764647,2.9796710725255675
"Fc1ccc2c(c1)[C@@H]([NH2+]Cc1ccc(Oc3cnccn3)cc1)CCC2
",3.549,0.747358778696,3.529828264678724
"N#CCCCS(=O)(=O)NCC1(c2ccc(Cl)cc2Cl)CCC1
",3.63828,0.7343935311390001,2.6830064341098327
"CCN1CCc2nc(NC(=O)CCCOc3ccc(Cl)cc3Cl)sc2C1
",4.6256,0.642128908639,2.3117457056798774
"CC(C)Cn1c(N)c(C(=O)C[NH+]2CCN(C)c3ccccc3C2)c(=O)[nH]c1=O
",-0.5076,0.6244441092040001,3.939552773424179
"CN(C)C(=O)CCNC(=O)N(C)[C@H]1CCC[NH+](Cc2ccccc2)C1
",0.3536,0.797882518844,4.05836374271156
"Fc1ccccc1NC1CC[NH+](Cc2cccc3cn[nH]c23)CC1
",2.3614,0.690055593197,3.4659974843800505
"Cc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1
",3.98212,0.803055656815,1.869954502914993
"C[C@@H](C(=O)N(c1ccccc1)c1ccccc1)n1c(=O)oc2ccccc21
",4.5204,0.515269648046,2.6695509262485047
"C[C@@H]1OC(=O)C(c2n[nH]c(=O)c3ccccc23)=C1c1ccc(C(C)(C)C)cc1
",4.0767,0.66091937178,3.0760899055228483
"Cc1cc(C)n(CC(=O)N(CC2CC[NH+](C3CCCC3)CC2)C[C@H]2CCCO2)n1
",1.74504,0.7603281269059999,4.091148212220803
"O=C(CNc1ccccc1OC(F)(F)F)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",3.2174,0.753098043139,2.915482522355114
"Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
",2.62404,0.658065747263,1.971943809907177
"O=C(NCC[C@H]1CCCO1)c1ccc(Cl)cc1O
",2.3445,0.883028735192,2.4787908951013176
"CCOc1cc(CNC(=O)Cc2noc3ccccc23)ccc1OC
",3.094,0.706419772007,2.0415570054074106
"O=C1O[C@H](Cc2ccccn2)C(=O)[C@@H]1C1=[NH+]CCCCN1
",-1.4027,0.558294085682,4.588400918896467
"COc1ccc(NC(=O)[C@H]2Cc3ccc(Cl)cc3C(=O)O2)cc1
",3.0688,0.867426611319,2.4520035539523644
"CCCCN(C(=O)c1cc(C)cc(C)c1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C
",2.8790400000000003,0.87668102174,5.105410970159291
"CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(Br)o1
",2.99,0.780193789613,2.6898141959811266
"C[NH+]1CCC([NH3+])(c2ccccc2Cl)CC1
",0.0857,0.698959422525,4.4004309210017185
"CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1
",1.4652,0.766364893722,3.3610562951541234
"CC[C@@H]([NH3+])Cc1ccc(OCC2CC2)cn1
",1.4334,0.797849542226,3.4748484693446136
"CC[NH+]1CCCC[C@@H]1CNC(=O)CSCC(F)(F)F
",0.8554,0.774402679802,4.7046606216570686
"O=C(Cc1ccc(NC(=O)c2cnc3ccoc3c2)cc1)Nc1ccccc1
",4.2613,0.526613896229,2.0424664564825505
"COC[C@H](C)NC(=O)N(C1CCCC1)C1CC1
",2.1379,0.80251872883,2.8297248082427298
"C=C[C@@H](CC(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21)c1ccccc1
",3.6505,0.831531028432,3.4629524912567446
"O=C(N[C@@H](c1ccccc1)C1CCC1)c1ccc2c(c1)COCO2
",3.8243,0.90133861227,2.6299125782060813
"C[C@H]1CC(NC(=O)[C@@H](c2c(F)cccc2F)N(C)C)C[C@@H](C)O1
",2.6397,0.921604452053,3.6353106474639048
"CCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
",3.865,0.485385452885,2.2876248523549703
"O=C(CSc1ccccc1)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1
",5.0507,0.5279048055219999,2.1768249682029768
"CCCc1cc(NC(=O)N(CC)C2CCCCC2)n(C)n1
",3.5591,0.880117849507,2.5177288877072663
"O=C(Nc1nnc(C(F)F)s1)N(CCCCO)C1CC1
",2.2445,0.759124974121,2.712088662524305
"CC[NH2+][C@@H]1CCC[C@@H]1c1nc(-c2ccc(F)cn2)no1
",1.4901,0.927965102043,4.1340805035178665
"CCN[C@@H](Cc1cc(Cl)ccc1Cl)C(C)(C)[NH+](C)C
",2.4371,0.8249029875049999,3.7294329375208
"Cc1[nH]c2ccccc2c1CC(=O)OC[C@@H]1CN(CC(C)C)CCO1
",2.91882,0.8117860430600001,2.8489365389486547
"C[C@H](CO)CNc1ccc(C(=O)N(C)C)nn1
",0.2187,0.7857731896760001,2.923477679515768
"Cc1ccccc1C(=O)NC(NC(=O)c1ccccc1C)c1ccc(Cl)cc1
",4.81544,0.584826772043,2.0088967364835
"O[C@@H](C[NH+](C1CCSCC1)C1CC1)c1ccc(F)cc1
",1.802,0.872039961759,4.379947654153074
"COc1ccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)N4CCOCC4)s3)c2)cc1
",3.3746,0.558991066889,2.1905518761751988
"Cn1c(=O)[nH]c(=O)c2cc(C(=O)N3CC[C@@H](C(N)=O)C3)cnc21
",-1.4308,0.741487266578,2.8282824043327537
"CC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
",1.3504,0.84865751766,3.352453754085729
"CC[C@]1(C(=O)NCC[C@@H](C)O)CCCN1C(=O)OC(C)(C)C
",2.0532,0.8175690420020001,3.498628118363585
"Cc1cc(C)c2c(c1)OCC[C@@H]2[NH2+][C@@H](CO)c1cnn(C)c1
",1.15754,0.901809139044,4.320302166451203
"CC(C)c1cccc(C(C)C)c1NC(=O)C1C[C@H](C)O[C@H](C)C1
",5.0755,0.8071505828640001,3.270283135656223
"CCN(C)C(=O)CNc1c(C)cc(Br)cc1C
",2.95614,0.918070189993,2.288774274148249
"C[C@@H](Cl)c1nnc([C@H]2CSc3ccccc32)o1
",3.607,0.7589972920020001,3.67805079952147
"Cc1nc(Oc2cccc(C(F)(F)F)c2)c2c(C)c(C)sc2n1
",5.42766,0.605697413799,2.3557287839628445
"C/C(=C\CC[NH3+])C[C@@H]1CCCO1
",1.1338,0.639049239135,4.056445084815883
"CC(C)c1cc(NC(=O)Cn2ccccc2=O)no1
",1.5984,0.914382650491,2.374167956586927
"CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@@H](CC(C)C)[NH2+]2)c1O
",4.4231,0.6796347978280001,3.9254564035956103
"Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(N4CCOCC4)nc3)s2)o1
",3.5038400000000003,0.724724985969,2.400166198524412
"COc1ccc(CN2Cc3cc(NC(=O)c4ccc(F)cc4F)ccc3OCC2=O)c(OC)c1
",4.1555,0.565446242916,2.383990707807632
"Cc1sc(NC(=O)C2CC2)c(C(=O)NCc2n[nH]c(=S)n2C(C)C)c1C
",3.4784300000000004,0.640984317754,2.7341644345186045
"O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(Cn2ccc3ccccc32)o1
",0.7090000000000001,0.665304829309,3.9137951020371653
"CC1CCC(C[NH3+])([C@@]2(O)CCO[C@@H](C)C2)CC1
",1.3548,0.7761965016940001,4.570224325691349
"CCC[NH2+][C@@H](COCC)[C@@H]1CCO[C@]2(CCOC2)C1
",0.9506,0.7613049521709999,5.368803191247626
"Cc1ccc([C@H](C)OC(=O)[C@H]2CCOc3ccccc32)cc1[N+](=O)[O-]
",4.07372,0.458053778269,3.1370742921621098
"C[NH+](C)Cc1cccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1
",0.8046,0.6879964433140001,3.8180479510021215
"C[C@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCC(n3nnc4ccccc4c3=O)CC2)C1
",0.5158,0.854017992114,4.216883897351424
"COc1ccc(NC(=O)Cn2ccnc2)c([N+](=O)[O-])c1
",1.4386,0.664270163104,2.105089147039788
"Cc1nn(Cc2csc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
",2.42614,0.632204474505,2.645117721805061
"COc1cccc(NC(=O)N2CCc3ccc(NC(=O)c4ccncc4)cc3C2)c1
",3.9327,0.6692463628809999,2.0987116985206846
"Cc1n[nH]c(NC(=O)C2(C)CCCC2)c1N
",1.81912,0.7181519151360001,3.059853020802878
"CC[NH+](CC(=O)NCc1ccccc1[N+](=O)[O-])C1CCCC1
",1.0584,0.591877339328,3.735702854905123
"CC(C)C[C@H](C[NH3+])C(=O)N1CCC[C@H]1c1ccc[nH]1
",1.5824,0.8405013050069999,3.918895209130552
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)CC1
",3.12392,0.6877195950210001,2.3358925630188434
"N#C[C@H]1CN(C(=O)c2ccc(F)cc2N)CCO1
",0.77248,0.757879804941,3.0625209584497353
"C[C@@H]([NH2+]C[C@]1(C)CCCO1)C(=O)NC1CC1
",-0.214,0.7050551866060001,4.414001681183948
"CC[NH2+][C@@H]1CCC[C@H]1CCN1C[C@H](C)O[C@H](C)C1
",1.2377,0.810164368478,4.6079530790544565
"Cc1cncc(NC(=O)[C@H]2CCCN2C(=O)c2ccco2)c1
",2.22632,0.945081776639,2.6322462083258955
"COc1cccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
",0.594,0.7017567333779999,2.3764633435996623
"Cc1noc(C)c1COc1cccc(C(=O)N[C@@H](C#N)C(C)(C)C)c1
",3.53852,0.8772881021269999,2.980817655512292
"Cc1nc(-c2ccc(CC(=O)N[C@H]3CCc4ccccc43)cc2)cs1
",4.46472,0.7232343681319999,2.495568427222452
"CC(C)CNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccs1
",2.0397,0.921596878843,3.211896124615647
"O=[N+]([O-])c1ccc(OC[C@H](O)C[NH+]2CCCC2)cc1
",0.0132,0.578242343279,3.9509981682900297
"Cc1cccc(NC(=O)C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)c1
",2.98202,0.82179120718,2.441325271343022
"C[C@@H](NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(Br)cc1
",4.695,0.628898162705,2.5711902526907107
"C[C@@H]1CC(C(=O)N(C)CCc2nccs2)C[C@@H](C)O1
",2.3476,0.8519438120899999,3.507977937722714
"Cc1nc(NCCCO)cc(-c2cncc(-c3ccccc3)c2)n1
",3.30832,0.669911392217,2.2261528039900185
"Cc1ccc(CN(C)C(=O)NNC(=O)CCOc2ccccc2)s1
",2.69822,0.785985676015,2.235929410324861
"CCOC(=O)c1ccc(CN2C(=O)N[C@](C)(C3CC3)C2=O)o1
",1.6768,0.665498589232,2.8851787357984247
"C[C@H](NC(=O)CN(C[C@@H](C)O)c1ccccc1)c1ccccc1
",2.7512,0.8219438859029999,2.6439332262543136
"CC[C@@H](C)C(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
",3.4923,0.828491256912,2.797897802633228
"CCC[C@H]([NH2+]C)C(OC)OC
",-0.0328,0.57286061561,4.578823831619772
"Cc1ccc(C(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)c(=O)[nH]1
",1.706,0.932416775913,2.7973137870526643
"O=C(Cc1ccc(F)c(F)c1)N[C@H]1COC[C@@H]1C(=O)[O-]
",-0.6116,0.8332659558859999,3.41298270752076
"Cn1c(/N=C/c2ccc(O)c(O)c2)[nH+]c2ccccc21
",2.1542,0.553812934547,3.432569236686984
"C[C@H]1CN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)C[C@H](C)O1
",1.2642,0.898972328706,3.3090424183090548
"COC(OCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1
",2.6195,0.7881915647740001,3.504860322949932
"COc1ccc([C@@H](C)NC(=O)NC[C@@H]2CCC[C@@H]2O)cc1OC
",2.225,0.752101343697,2.998963703274089
"COc1cc(F)cc(C[NH2+]CC(C)C)c1
",1.5537,0.7943287448720001,3.333688090661328
"O=C(CNS(=O)(=O)c1cccs1)NC[C@@H]1C[C@H](F)C[NH2+]1
",-1.1836,0.648611492667,4.313140005223058
"Cc1cccc(C)c1OCCN1C(=O)C(=O)c2cc(Cl)cc(Cl)c21
",4.21854,0.733152872895,2.292523713080927
"Cc1ccccc1C[C@H](C)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.29082,0.762704763011,4.012122185027996
"Cc1ccn2ncc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)c2c1
",2.44282,0.883654118829,2.392069748820271
"Cc1occc1-c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)o1
",3.86502,0.5488897015850001,3.072390390370836
"C[C@@]1(CO)CCC[C@H]1NC(=O)N[C@@H](c1ccccc1)c1ccco1
",3.2193,0.776601483091,3.5157345980026484
"C[NH+](CCN)Cc1ccc2ccccc2n1
",0.2082,0.786051064527,3.7700007101472903
"Cc1cccc(N2CCC([NH2+][C@@H]3CC[C@@H]3NC(=O)CN3CCOC3=O)CC2)c1
",0.62662,0.7642661852699999,4.0304369742745045
"COC(=O)COc1ccc(/C=C2/NC(C)=C(C(=O)OC)C2=O)cc1
",1.1986,0.498321803911,2.395562174619389
"CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3F)n2)cc1
",5.32448,0.579876680052,2.3311168740790453
"CC(C)CNC(=O)N1CCC[C@H](C(=O)N(C)CCCc2ccccc2)C1
",3.1552,0.80169995339,2.5718792410995643
"CC(=O)N[C@H](CC(=O)NN(c1ccccc1)c1ccccc1)c1cccs1
",4.1849,0.5816619671159999,2.7726266658934744
"C[C@@H](Nc1cccc(C(=O)[O-])c1)C1CC[NH+](C)CC1
",-0.2248,0.814611514965,4.368123567419202
"COC(=O)Cn1c(=O)[nH]c2ccccc2c1=O
",-0.1372,0.75644102999,1.9070934230844188
"Clc1ccc(CN2CC[NH+](Cc3cc[nH]c3)CC2)cn1
",0.9638,0.8355603244930001,3.8238096676209024
"CC(C)CC[NH+]1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1
",-0.413,0.771372397694,4.534271248337059
"CCNC(=O)CNC(=O)NNC(=O)C(C)(C)C
",-0.501,0.523372856263,2.3158599384839125
"CC(C)(C)[NH2+]Cc1cncc(-n2cc(C(F)(F)F)cn2)n1
",1.543,0.943887586156,3.624420138650793
"CC(C)[C@@H]([NH2+][C@H](C)CC(=O)N1CCCCCC1)c1nc(C2CC2)no1
",2.3887,0.820307179083,3.9855309954588107
"COCc1cc(Cl)nc(-c2ccccc2C2CC2)n1
",3.8208,0.770619874226,2.3076284307040047
"Cc1ccc(S(=O)(=O)NC2(c3ccc(F)cc3)CCC2)c2cccnc12
",4.040019999999998,0.7266792590919999,2.398758888831414
"Cc1cccc(Cl)c1Nc1ccccc1CC(=O)[O-]
",2.6844200000000003,0.928652774734,2.3585949522327905
"CCOc1ccccc1[C@H](C)OC(=O)Cc1c(C)nn(C)c1C
",3.28254,0.7544992438699999,2.6730362504865983
"Cc1cc(C)n(-c2ccc(NC(=O)C3CC[NH+](CC(C)C)CC3)cc2)n1
",2.37854,0.865694889241,3.243808625396221
"Fc1ccccc1-c1nnc(C[NH+]2CCC[C@@H]2COc2ccccc2)o1
",2.502,0.738141209901,3.908290887107469
"Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(F)c3)cc2)[nH]n1
",2.84032,0.31182558471,2.381505981818042
"CC1(C)C[NH+](CC(=O)NCc2cccc(C(=O)NC3CC3)c2)C1(C)C
",0.8983,0.7288363099230001,3.5646997822091224
"Cc1ccoc1[C@H](C)[NH2+]CCCC(=O)N1CCN(c2ccccc2)CC1
",2.3414200000000003,0.775846988381,3.4060740988445577
"Cn1c(SCC[S@](=O)c2ccccc2)nnc1-c1ccco1
",2.975,0.642718653934,3.0000057550291928
"CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2ccccc2F)c(=O)n3C)CC1
",0.5415,0.628556046027,2.4269109450636708
"CCCCNC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
",2.5124,0.816612640461,2.6765502338771263
"CC(=O)N1CCN(C(=O)C[NH+](Cc2ccco2)Cc2ccccc2O)CC1
",0.261,0.78089468037,3.611992269520617
"CCn1cc(C(=O)Oc2c(Br)cccc2OC)cn1
",2.8933,0.635441360964,2.2075543136261158
"COCCCC(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1
",0.9378,0.742795371923,2.3123932252851556
"C#Cc1cccc(N(C)S(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)c1
",1.1347,0.784826304813,2.9183462655284806
"Oc1cccc(-c2nnn[n-]2)c1O
",-0.093,0.608998132829,3.9334854880545653
"Cc1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)[O-])C2=O)cc1
",1.78272,0.798782537313,2.9625898358737857
"O=C(c1cc(=O)[nH]c2ccccc12)N1CCC([C@@H](O)c2ccccc2)CC1
",3.1139,0.7421307440739999,2.5871361333490963
"CC(C)C(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2F)c1
",3.9235,0.705288902831,1.9641929510021219
"Brc1nccc(-n2cccn2)n1
",1.4248,0.696204259048,2.853918264704541
"CC(C)n1nnnc1Sc1cc(C(F)(F)F)nc(-c2ccccn2)n1
",3.276,0.643584201226,2.8215365109019177
"Cc1c(NC(=O)N[C@H]2C[C@H]2C)c(=O)n(-c2ccccc2)n1C
",2.01432,0.914795077517,2.9228927867985965
"O=C(Cc1ccc(Cl)cc1)NNC(=O)Nc1ccc(F)cc1
",2.8745,0.7548598350460001,1.7482625631420916
"Cc1ccc2c(c1)CCCN2c1ccc(F)cc1CO
",3.71072,0.8744708445039999,2.1218898844602645
"O=C(/C=C/c1ccc(Cl)c(Cl)c1)NNC(=O)[C@@H]1CCCO1
",2.333,0.661450585249,2.72906038105166
"C[C@@H](C[C@H](O)c1cccs1)NC(=O)[C@H]1CCO[C@@H]1C
",2.1013,0.873313584253,3.8891360032292495
"Cc1c(F)cccc1NC(=O)N(C)Cc1ccccc1F
",3.93712,0.8812872469149999,1.902680225206705
"CC1(C)[C@]2(C(=O)NCC[NH+]3CCCCC3)CC[C@@]1(C)C(=O)C2
",0.9569,0.824429669237,5.484434423220022
"C[C@H]([NH2+]C1CC1)[C@H](C)Cc1cccc(Cl)c1
",2.6329,0.8097874138150001,3.892193639225906
"CC[NH2+][C@H](C)[C@@H](C)[C@@H]1CCCc2cccnc21
",2.1094,0.851127090859,4.434674646756196
"COc1ccc(C2=NN(C(=O)CSc3ccc4c(c3)OCCO4)[C@@H](c3ccco3)C2)cc1
",4.5294,0.491475178424,2.96035646634312
"Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc(C(C)C)cc1
",4.9702199999999985,0.657522104102,2.150746405801524
"COc1ccc(C(=O)N2CCCC2)cc1NC(=O)CC1(O)CCCC1
",2.5649,0.8568968402380001,2.192918841810446
"CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4ccc(OC)cc4)CC3)c2c1
",2.2647,0.654328415953,3.1384715149278186
"CC[NH2+][C@@H](CSC)[C@H]1CCCc2cccnc21
",1.8164,0.8707560400609999,4.368261788532459
"Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2C)n(C)c1=O
",0.8406,0.691452012852,2.222102295530833
"CCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
",2.1603,0.808954025835,2.559981109388394
"CC[C@@H](C)NC(=O)CSCc1nc(-c2cccc(C)c2)oc1C
",4.10634,0.797726228009,2.685120728508576
"O=C(CSCc1nc([O-])c2nnn(Cc3ccc(F)cc3)c2n1)Nc1ccc2c(c1)OCCO2
",2.1254,0.423767134329,2.8985517217936465
"C[NH+]1CCCC[C@@H]1CCn1c(=O)ccc2ccccc21
",1.4588,0.907582603879,4.0309099464886895
"COC[C@@H](O)C[NH+]1CCC(NC2CC[NH+](C3CCCC3)CC2)CC1
",-1.3795,0.488285541166,5.343628182601685
"CCC1(CC)CCN(C(=O)c2cc(C)ccc2F)C1
",3.78642,0.787855098126,2.3123726121635717
"CC[C@H](C)N1C[C@H](c2ccccc2)[NH2+]C[C@@H]1C(C)(C)C
",2.8199,0.892989988142,4.34337704212526
"CNC(=O)[C@@H](NC(=O)CSCc1ccc(Cl)cc1)c1ccccc1
",3.1767,0.783506876934,2.4265734314704623
"C[C@@H]1SCCC[C@H]1[NH2+][C@@H](c1ccc(F)cc1)C(C)(C)C
",3.7604,0.8718717864700002,4.422249769397987
"Fc1ccc(C[NH2+]C2CCN(c3cccc[nH+]3)CC2)c(F)c1
",1.5113,0.921437314163,4.1712449918021415
"N#Cc1cc(F)cc(-c2ccc(Cl)nn2)c1
",2.80778,0.756152423702,2.3170623215021795
"C[C@@H](CC(=O)Nc1ccc(C(N)=O)nc1)c1ccc(F)cc1F
",2.591,0.8857274092890001,2.6865900966404457
"Cn1ncnc1NC(=O)N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
",1.5346,0.884146321121,3.158031397297437
"CN(CC(C)(C)CCC#N)[C@H]1CCC[NH+](Cc2ccccc2)C1
",2.49568,0.8373784121529999,4.390297486609343
"COC(=O)c1c(NS(=O)(=O)CCC(=O)[O-])sc2c1CCC2
",-0.0949,0.7506113529699999,2.920899490877513
"O=C(N[C@@H](c1ccccc1)c1ccccn1)[C@H]1COc2ccc(F)cc2C1
",3.6776,0.7493905681190001,2.9201417595121786
"CCC[C@H](C)[C@@H](O)Cc1nccs1
",2.4827,0.789289200461,3.3411614873129736
"Cc1ccc(CC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)o1
",2.4811400000000003,0.94033619291,2.1289747945212376
"COc1cccc(OC)c1C(=O)OCc1csc(-c2ccccc2)n1
",4.1843,0.596485528476,1.9755339284843352
"Cc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl
",1.70962,0.8441018557969999,2.6906230636734136
"CCNC(=O)c1cccc(CNC(=O)N[C@@H](C)C(C)(C)c2ccccc2)c1
",3.6018,0.682058873014,2.6153945712189195
"C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc43)ccc2N1C(=O)C1CC1
",2.6319,0.726184796505,2.9131571210076035
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1
",2.0254,0.814090271349,2.9293148639535787
"CC(C)[C@H](C)SCC(=O)NC1(C#N)CCCCCC1
",3.4968800000000004,0.767625539076,3.2294981682900303
"Nc1ccc2c(NCc3ccc(-n4cncn4)cc3)nc[nH+]c2n1
",1.2189,0.592271184764,3.2833043099488477
"O=C(Cc1cccs1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1
",2.0748,0.814539660365,3.2371493755716814
"COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1OC
",2.8511,0.586981389608,2.8436807250650737
"C=CCNc1ccc([N+](=O)[O-])c(N)n1
",1.1699,0.431243710093,2.607154269902665
"CCC[C@H]1NC(=O)[C@H](CC)N(c2cc(C)cc(F)c2)C1=O
",2.54422,0.925143088616,3.2628536168456286
"Cc1nc(CCNC(=O)[C@H]2CC(=O)Nc3ccc(F)cc32)nc2c1CCCC2
",2.5876200000000003,0.849200038048,3.1403869617358686
"O=C(OC1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",3.614,0.738848479484,2.074872170505856
"Cc1ccnc2c1nc([C@@H](C)Cl)n2CC1CCC(C)CC1
",4.8658199999999985,0.7248026380850001,3.0340606418078515
"Cc1n[nH]c2ncc(C(=O)NCCC[NH+](C)Cc3ccccc3)cc12
",1.10112,0.572309149591,3.662033153249848
"Cc1ccc(OC2CCN(S(=O)(=O)CCC3CC3)CC2)cc1
",2.96812,0.800578675009,2.1874513968889904
"O=C1CCCCN1C1CC[NH+](Cc2cc(C(F)(F)F)ccc2Cl)CC1
",2.9186,0.8554515334139999,3.497116071341477
"COc1cn(CC(=O)N2CCc3ccccc32)c(CSc2nnnn2C)cc1=O
",1.262,0.569227227725,2.7076832718456
"COc1ccc(Cc2nc(C)cc(CO)n2)cn1
",1.2717200000000002,0.888371037449,2.3964136160371634
"Cc1ccccc1C[C@]1(O)CCCS[C@H]1C
",3.18412,0.8383986676299999,3.4486240588063266
"Cc1ccc(NC(=O)NC(=O)C[NH+](C[C@@H]2CCCCO2)C(C)C)c(C)c1
",1.81394,0.727759895178,3.814220457537038
"CCSC[C@@H](C)[NH+](C)Cc1nnc(-c2ccc(F)cc2)o1
",2.032,0.853767572413,4.04241229385105
"COc1ccc(/C=C/C(=O)N2CCC(n3c(=O)oc4c(C)cc(C)cc43)CC2)c(Cl)c1OC
",4.75884,0.480339427399,2.8435823497459456
"COCC(=O)Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1
",1.9538,0.86905404908,2.6778399618453825
"CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H]1CCc2c(Br)cccc21)c1ccccc1
",4.8186,0.678387843365,3.0073920038603035
"Cc1ccc(NC(=O)N2CCO[C@H](C)C2)cc1S(C)(=O)=O
",1.65112,0.908278328291,2.616175031432501
"Cc1cccn2cc(C[NH2+][C@H](C)CC(=O)N(C)C)nc12
",0.57292,0.883893110536,3.897126838338768
"CCc1ccc(NC(=O)[C@H](CC)n2c3ccccc3c3nc(=O)cc(C)n32)cc1
",4.10982,0.538275524235,3.061835347037208
"CCc1ncc(C[NH2+]C[C@@H]2CCO[C@H]2C(C)(C)C)s1
",2.2201,0.902101385586,4.6861941931653845
"COc1cccc(CNC(=O)c2c(C)oc(C)c2Br)c1
",3.59754,0.903554025405,2.064521669517312
"O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",2.2506,0.8176229130310001,1.9360967971559668
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)[C@@H](CC(C)C)NC(=O)c3ccc(Cl)cc3)C2)nc1
",4.06522,0.61433289751,2.953858769324341
"Cc1ccc2c(c1C)NC(=O)C[C@H]2c1ccccc1OC(C)C
",4.5647400000000005,0.8622632125799998,2.7818447669701154
"C[S@@](=O)c1ccc(NC(=O)N[C@H]2CCc3ccccc32)cc1F
",3.3721,0.8878482342849999,3.0559947647158525
"O=C(O[C@@H](CN1CCN(C(=O)c2cccc(F)c2F)CC1)c1ccccc1)c1cccc(F)c1F
",4.5991,0.360986307891,2.844868881960433
"O=C(CCn1ncc(=O)c2ccccc21)N[C@H]1CCC[NH+](C2CCCCC2)C1
",1.2828,0.8268167709909999,4.110329469584071
"C[C@@H]1CC[C@H]([C@H]([NH3+])Cc2nc3ccccc3n2C)C1
",2.1625,0.90370001703,3.7715730340811833
"CNC(=O)c1cccc(C(=O)N2C[C@@H](C)Oc3ccc(C)cc32)c1
",2.78232,0.918442444468,2.5930049908680437
"O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2ncnc3c2oc2ccccc23)CC1
",4.7013,0.477542527101,2.380722165140858
"C[C@H]1SCCC[C@H]1Nc1cccc(-n2cccn2)c1
",3.5683,0.904402513018,3.357753373136357
"CC[C@H](C)C[C@@H](CC)N1CCO[C@H](CC(=O)[O-])C1
",1.042,0.692160102821,4.042379181645389
"O=C([O-])[C@@H](Cc1ccccc1F)C1CCOCC1
",1.1609,0.816673438576,3.1325085421601413
"COc1ccc(C2=CC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3N2)cc1
",4.7955,0.524686607781,2.37133548075
"CN(Cc1ccccn1)C(=O)Nc1ccccc1SC(F)F
",4.0602,0.813126038104,2.247445441554003
"OCc1ccc(C[NH2+]C2CC2)cc1
",0.4047,0.702788042173,3.327398169967246
"CCOC(=O)c1cc2c(c(C#N)c1N)CCCCCC2
",2.97618,0.656451326023,2.4229597514353944
"C[C@H]1CC[C@@H](C)CN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
",3.3861800000000004,0.808491321523,3.1680254447042118
"Clc1ccc2c(N3CC[NH+](Cc4csc5ccccc45)CC3)ncnc2c1
",3.403,0.565315055043,3.3550130772226368
"O=C([O-])c1ccc(O[C@@H]2CCCCNC2=O)cn1
",-0.5074,0.809687389207,3.4012162344678347
"CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3c(c2)CC(=O)N3)C1
",2.2047,0.7451589843459999,3.0775728670860207
"O=C(CC[C@@H]1Cc2ccccc2NC1=O)N[C@H]1C[C@H]1c1ccccc1
",3.2499,0.8674783844760001,3.1928207078362245
"Cc1oc2ncnc(N3CCC[C@H](C(=O)N4CCC5(CC4)OCCO5)C3)c2c1C
",2.42154,0.765720746876,3.7375523820412617
"Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl
",3.01802,0.391029456691,2.3573997311599197
"COc1ccc(OC(=O)CCn2c(=O)sc3ccccc32)cc1
",3.0673,0.526792665164,2.0179418708759336
"CCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1
",3.2375,0.775608933493,1.9148174193746341
"CC(C)CC[C@@H](C)NC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1
",4.5415,0.8287022227609999,3.031598108908743
"Cn1nc(-c2ccccc2)c2c1CCC[C@H]2[NH3+]
",1.7064,0.799392192322,3.3841429651617982
"CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(Cl)c1Cl
",4.1022,0.7718486560079999,2.1046895893727413
"COC(=O)[C@@H]1C[NH2+]C[C@H]1c1cccc(Cl)c1
",0.7898,0.789903846384,4.021768674190942
"COc1ccccc1N1CC[C@@H](NC(=O)c2ccnc(OC3CCC3)c2)C1
",3.0302,0.840877055662,2.6690396836449537
"COCc1cc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C32)ccc1OC
",2.71518,0.911815098738,3.8809827846925593
"NC(=O)c1ccc(N)c(Br)c1
",1.1302,0.6979181860600001,1.9277833601699081
"Cc1ccc(N2CCOC2=O)cc1NC(=O)CCC(C)C
",3.3263199999999995,0.8882660563420001,2.137468023615193
"COc1ccc(C(=O)N(C[C@@H](O)c2ccccc2)CC(C)(C)C)c(F)c1
",4.0562,0.815297424145,2.644240902744883
"CCNC(=O)c1cccc(NC(=O)Cc2c(C)[nH]c3ccccc23)c1
",3.40722,0.6549099493,1.942615483197228
"Cc1cccc(C(=O)NCc2ccnc(-n3cccn3)c2)c1
",2.50572,0.802469431461,2.0296538860329107
"Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(Cl)nc2)[NH+](C)C)cc1
",0.98392,0.556598247569,3.4427971164605493
"Cc1c(C(=O)OCCO)[n+]([O-])c2ccccc2[n+]1[O-]
",-0.4358800000000001,0.477571488169,3.247185038199073
"Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(N2CCOCC2)c(F)c1
",2.6612400000000003,0.8356767980099999,3.2792243080083883
"C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC(NC(N)=O)CC1
",0.748,0.649995076092,3.803828967729485
"COCCN(CCC(N)=[NH2+])C(=O)NC1CCCC1
",-0.9066,0.426929572681,2.915095425991914
"CN(C)c1cccc(C(=O)N2CCC[C@H]2c2nc(C3CC3)no2)c1
",2.9903,0.855357237267,2.8078680016062094
"COCCn1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2C)n1
",1.65382,0.795451532061,2.7185668737612705
"COC(=O)c1cc(Br)c(=O)n(Cc2cccnc2)c1
",1.8407,0.814293922857,2.2216408158031844
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(OC2CCCC2)c(Cl)c1
",3.1245,0.819118198623,2.9194417987395203
"O=C(NCCc1ccncc1)c1cc(-c2ccccc2)[nH]n1
",2.4442,0.7582613089129999,2.034615901565454
"NC(=O)c1cnc(N)c(Br)c1
",0.5252,0.731692435694,2.370315986164604
"COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O
",4.08982,0.4081782928410001,3.0502895257467584
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc4c(s3)CCCCC4)ccc21
",2.6874,0.533621944963,2.4403395482516075
"CCOC(=O)c1c(NC(=O)c2ncccc2C(=O)[O-])sc2c1CC[C@H](C)C2
",2.0604,0.790416095796,3.133700417372763
"O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(Br)s1
",3.7513,0.7151648097600001,2.317660751994815
"CCOC(=O)c1ccc(CNC(=O)c2ccc(C#N)cn2)o1
",1.65298,0.848544767071,2.2412012728195108
"C/[NH+]=C(/NC[C@@H]1CC[NH+](C)C1)N1CCN(c2ccc(F)cc2)CC1
",-1.8617,0.475737845063,4.545535812197175
"Cc1c(Cl)cccc1NC(=O)N1C[C@@H]2CCCN2c2ccccc21
",4.66932,0.7815154591529999,2.6619231658792764
"Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)c(Cl)n1
",3.58552,0.8146243676270001,3.5487771356111963
"CC1=C([C@H](C)N(C)C(=O)c2cn(Cc3ccccc3F)nn2)[C@@H](C)N=N1
",3.0543,0.816582529579,3.725055072921655
"Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)no1
",1.88952,0.544760951408,4.4157835203834415
"CCCc1nc(N2CCC([NH+]3CCCCC3)CC2)c2cnn(C)c2n1
",1.3534,0.92047908312,3.7478735754811736
"CCN(Cc1ccccn1)C(=O)Nc1ccc(C)cc1OCC(F)(F)F
",4.38512,0.78913306121,2.289173720232892
"Cc1ccccc1NCC(=O)N/N=C/c1ccccn1
",1.95222,0.646760206579,2.051236219794621
"Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccccc2)c1
",2.39224,0.518557527269,1.937407724432413
"CC(C)(C)Oc1cc(C(=O)NC[C@@H]2CC[NH+](C3CC3)C2)ccn1
",1.0559,0.864924464884,4.349903096816443
"CN1CC[NH+](C)C[C@H]1c1nc2c(c(=O)[nH]1)CCCN2
",-1.3708,0.618975085239,4.872593757751742
"COc1ccccc1[C@H](O)CO
",0.7209,0.710845416426,2.2516684085509717
"COCC[C@@H](C)[NH2+][C@@H](C)[C@H](O)c1ccc(F)c(F)c1
",1.3751,0.797178861805,4.131930198485406
"Cc1ccc2[nH]/c(=N\C(=O)[C@H]3C(=O)N(Cc4ccco4)[C@@H]4CCCCC4=C3O)sc2c1
",3.97142,0.584835845765,4.015772372626511
"CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc(Cl)c2)C1C(=O)OC(C)C
",4.473,0.715369476763,3.2381729734807907
"Cn1cc(C[NH+](C)CCC2CC2)c(-c2cccnc2)n1
",1.2969,0.869016284702,3.896179999914035
"Cc1cc2c(N3CCCN(CC(F)(F)F)CC3)ncnc2s1
",3.07412,0.8368668127760001,2.5172623150031352
"Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccn2C)[NH+]2CCCCCC2)cc1
",1.26612,0.650313150357,3.791436574460974
"CN[C@@H](C[NH+](C)C)c1cc(C)cc(F)c1
",0.5391199999999999,0.757455417763,3.980678497415584
"COc1ccc(C(=O)N[C@@H]2CC[NH+](Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1
",0.3033,0.635136883368,3.747320937894065
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@H]1C[C@H]1C
",2.65826,0.669478427094,3.2206739775319613
"Cc1nc(OC(C)C)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
",2.73652,0.750087052871,2.2617573464534058
"Cc1noc(-c2ccc(C(=O)NCCCCN3CCOCC3)cc2)n1
",1.88722,0.7775569102680001,2.102963775691922
"CSCC(=O)NNC(=O)NCCn1cccc1
",0.1815,0.6746101790219999,2.5642588895328644
"CCCc1cc(=O)[nH]c2cc(NC(=O)CNC(=O)c3ccccc3)ccc12
",2.8491,0.6242905583030001,2.0166688189808792
"O=C(c1nnn[n-]1)N(Cc1cccs1)Cc1cccs1
",1.7944,0.7234301761699999,3.4438923273340714
"CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1
",2.7415,0.811419326571,3.3350925198933665
"CN(C)C(=O)CNC(=O)c1ccccc1Nc1ccc(OC(F)F)cc1
",2.8496,0.787892540427,2.045750643309816
"C=CCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O
",0.28444,0.602864986249,2.816979734011776
"N#Cc1cc(NC(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)ccc1F
",2.62438,0.899163807856,2.5895376223722746
"COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](C)Oc1ccccc1
",2.8007,0.618573476987,2.365496150454728
"Cn1cc([C@H](O)CNC(=O)Nc2nnc(-c3ccccc3)s2)cn1
",1.7937,0.6590459698,2.7964556073508486
"COc1cccc(NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1
",3.2434,0.895808261161,2.6311419875652966
"Cn1cc(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)c2ccccc21
",3.4068,0.577269345634,2.074210071498628
"CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1
",4.9278900000000005,0.203328437152,2.498419899623324
"COc1ccc(N2CCN(C(=O)CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1
",1.6631,0.743702055256,2.7324100386589443
"CN(C)C(=O)c1cc(-c2ccccc2F)nc2ccccc12
",3.7427,0.7002196394910001,1.8433432083033825
"C[C@H]1CN(CCNC(=O)NCc2ccc[nH+]c2N(C)C)C[C@@H](C)O1
",0.4751,0.808719551319,4.0544564930737295
"CC[C@H]1CCCC[C@H]1OC(=O)C1C[C@H](C)O[C@H](C)C1
",3.702,0.711716134679,3.8016624309933067
"CCC1(CC)CCN(c2ncc(C[NH2+]C3CC3)s2)C1
",2.3854,0.868090728981,3.9465745845501576
"Cc1cc(NC(=O)[C@H](C[NH3+])CC(C)C)ccc1Br
",2.60022,0.859839249202,3.157371381526658
"CN1C(=O)C[C@@](CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O
",3.7374,0.509183963212,3.3956614975987365
"CCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1C
",4.70642,0.39802493987,2.4981410180365757
"O=C(Nc1cccc(CNc2ccc(Cl)cn2)c1)[C@@H]1CCCO1
",3.4646,0.861323329524,2.5423613283937674
"C[C@@H](C(=O)N[C@@H]1CCCN(c2ccccc2)C1=O)c1cccs1
",3.1634,0.923886754425,2.9494964753129462
"C[C@H]1C[C@H]([NH3+])CN([C@@H](C)C(=O)NC2CCCC2)C1
",0.386,0.7818001272380001,3.8391600293690935
"CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H]3CCCc4ccccc43)ccc21
",3.3416,0.862951350003,2.7315261356544815
"Cc1cccc(N[C@@H](CC(=O)N(C)C)C(N)=O)c1
",0.73912,0.8215296248780001,2.5680963815266584
"C[C@@H](c1ccccc1Cl)N(C)[C@H](C[NH3+])CC(=O)NC1CC1
",1.612,0.810643226079,3.597415560165468
"C/[NH+]=C(/NCc1n[nH]c(-c2ccco2)n1)N1CC[C@@H](Cc2cnn(C)c2)C1
",-0.4812,0.430948535353,4.0184237747242735
"CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OC
",4.3755,0.517310100491,3.1570987325637137
"C=CC[NH+](CC(=O)[O-])C(C)C
",-1.7844,0.5088554178019999,5.621888022601204
"COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1C)C(C)C
",4.05012,0.7718607905339999,2.233554228855392
"NS(=O)(=O)NC[C@H]1CCCN(C(=O)C[C@@H]2CCCCO2)C1
",-0.0227,0.764783934541,3.167241498544662
"Cc1nc(-c2ccccc2)sc1[C@H](C)[NH2+]C[C@@H](O)C1CCCC1
",3.29402,0.8384736276770001,3.806323748040219
"O[C@@H](CCC(F)(F)F)c1ccc(C2CC2)cc1
",3.9399,0.821297433464,2.573028515636171
"COc1ccc([C@H]2N=C(CS[C@@H]3N=NC(=O)c4cc(-c5cccs5)nn43)[C@H](C)O2)c(OC)c1
",4.9826,0.450037652259,4.580028887641697
"O=C([C@@H]1CC=CCC1)N1CCC[C@@H](C(F)(F)F)C1
",3.1436,0.654934393729,3.2610239325268324
"CC(C)c1ccc(/C=N\NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1
",3.3797,0.5531265534440001,2.2353172300292923
"Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1cccc2c1CCN(C(=O)NC(C)(C)C)C2
",2.35072,0.760790287963,3.1677678902383732
"c1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1
",4.0899,0.619346340798,2.6499463344267777
"O=C(C[NH+]1CCCCCCC1)Nc1cccc(Br)c1
",2.2366,0.879699448084,3.3325160763916504
"NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1nccnc1N
",1.4003,0.779883848281,2.24356261212464
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1CCCOC1CC[NH2+]CC1
",-0.7396,0.6850258486,5.712242814380067
"CCOC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
",2.21944,0.785831155838,2.3541602984675456
"COC(=O)C[C@H](NC(=O)[C@H]1CCCO1)c1ccc(C(C)C)cc1
",2.7094,0.815121396467,2.867384587201059
"Cc1nnc2n1CCN([C@@H](C)C(=O)NC1(C#N)CCCCC1)C2
",1.1333,0.914758036233,3.2605763350174533
"O=C(CC1(O)CCCC1)NNc1nc(-c2ccccc2)no1
",1.8749,0.733715229122,2.57808056872522
"CCC1(CC)[C@@H](NC(=O)NCc2ccc(C(=O)N(C)C)cc2)[C@H](C)[C@@H]1OC
",3.0273,0.7610823215710001,3.6765938528864317
"O=C(NCCc1csc(-n2cccn2)n1)c1ccno1
",1.2893,0.773323815991,2.7581580378946966
"O=Cc1nc(-c2ccc([N+](=O)[O-])cc2)n2ccccc12
",2.722,0.412998565013,2.4136113419501406
"Nn1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1
",3.1087,0.5632586073789999,2.1378882610374657
"CN1C[C@@H](C(=O)N2CCC[C@H]2CC(=O)c2ccccc2)CC1=O
",1.7287,0.8014760865080001,2.9406584333549035
"O=C(Nc1c(F)cccc1N1CCCC1)C(=O)c1cnn(-c2ccccc2)c1
",3.4330000000000003,0.534291398378,2.33312891218403
"CCC(CC)(NC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C)C(=O)[O-]
",-1.2439,0.7186513266519999,5.932394981356411
"CC[C@H]1C(=O)NCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1
",2.8141,0.920308028372,2.7552811870884586
"CC[C@H](C)NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C
",3.00182,0.788626193464,2.2903496248217525
"CCOC(=O)[C@](NC(C)=O)(Nc1cccc(F)c1)C(F)(F)F
",2.1954,0.496831599703,2.865426958610096
"CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)OCO4)CCO3)C1
",2.4732,0.659563053917,4.055176071586689
"CCC[C@@H]1C[C@@H]1NC(=O)c1cccc[n+]1[O-]
",1.2384,0.6200370513319999,3.6083255972678647
"CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1C)C(c1ccccc1)=N2
",3.61642,0.7045477903540001,3.8564214676937527
"Cc1cnn(C[C@H](C)NCc2ccnc(-c3ccccc3)n2)c1
",2.82682,0.7554483831380001,2.7833112709884844
"COc1cc(Nc2nc(Br)cs2)cc(OC)c1OC
",3.675,0.871766170099,2.2997827606507872
"CCOC(=O)N[C@@H]1CCC[NH+](C[C@H](O)c2cccc(F)c2)C1
",0.6525,0.761728580837,4.300214114410089
"Cc1ccc(NC(=O)CSc2nncn2C)c([N+](=O)[O-])c1
",1.76252,0.516485002718,2.183551843243841
"Cc1ccccc1CC(=O)NCCc1ccc(F)cc1
",3.03552,0.879582665361,1.5891506132052022
"COc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4oc4ccccc45)CC3)CC2)c1
",3.9498,0.430927341471,2.450203681908073
"Cc1nnc([C@H](C)Sc2nnc(-c3sccc3C)o2)o1
",3.65124,0.662531813792,3.285183238780431
"Cc1cccc(C(=O)N2C[C@H](C)Sc3ccccc32)c1
",4.1360199999999985,0.753823067639,2.5327273683350877
"Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C(\C#N)C(=O)NCc1ccc(Cl)cc1
",5.3643,0.41014527807,2.370317912974217
"COc1ccc(/C=C/C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cc1F
",2.1649,0.8226625157809999,3.5731669025798656
"Cc1n[nH]c2cc(NC(=O)CCCc3c[nH]c4ccccc34)ccc12
",4.314019999999998,0.488100753022,2.2475783173146815
"C[C@H]1CC[NH2+][C@@H]2[C@H](CCC2(C)C)S1(=O)=O
",0.314,0.668581404181,5.525971568334942
"CC(C)c1ccc(NC(=O)CNc2cccc([N+](=O)[O-])c2)cc1
",3.7688,0.609237807962,1.8328549172046031
"Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)CCSc3ccccc3)nc12
",5.60754,0.449521180142,2.9264822781548703
"FCCC[NH+]1CCC[C@H](c2nncn2C2CC2)C1
",0.7349,0.853931194627,4.975534796432157
"COc1ccc(F)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
",3.2134,0.923103521866,1.813293889962868
"O=C(NC[C@H](O)c1ccc(F)cc1)NC1CC[NH+](Cc2ccccn2)CC1
",0.8008,0.614765941214,3.6985171984378535
"Nc1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1
",0.5229,0.457539104674,3.3221113549229084
"COc1ccc(-c2nc(C[S@](=O)CC(=O)NC3CCCC3)c(C)o2)cc1
",2.96612,0.795636930848,2.8634685271189864
"C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NCc2cccnc2)C1
",2.4687,0.653864283552,3.8110148833893454
"CS(=O)(=O)N1CCc2cc(C(=O)N3CCCc4ccccc43)ccc21
",2.6017,0.828741421319,2.1935526446273474
"O=C(C[C@H]1COCCN1C(=O)c1c(O)cc(F)cc1F)c1ccccc1
",2.7844,0.845644867312,2.8735983138076766
"C#CCOC(=O)CCCc1ncc(-c2ccccc2)o1
",2.8407,0.5932034016059999,2.306385026160669
"O=C(NCCc1ccc2c(c1)OCO2)c1cc(Cl)c2c(c1)OCCCO2
",3.2025,0.8751855976270001,2.2802428497875487
"CCC(C)(C)c1cccc([C@@H]([NH3+])CO)c1O
",1.3551,0.730302112555,3.682668029784175
"CCCCCn1c(NN=C2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
",1.9554,0.627431956413,2.7620018085149045
"CC[C@@H](C)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1
",3.9786,0.89652155185,2.6803482235646956
"CSc1ccc(NC(=O)C(=O)NCC[S@](C)=O)cc1
",0.8417,0.6339280093540001,2.801817103201273
"CCn1c(C[NH2+]CCSc2ccccc2)nc2ccccc21
",2.9119,0.532996175126,2.903675073163088
"C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O
",1.8444,0.746646845986,2.9043341774941687
"O=C([O-])[C@@H](c1c[nH]c2ccccc12)[NH+]1CCN(c2ccc(Cl)cc2)CC1
",1.0174,0.731431033448,3.863034098844558
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cs1
",4.5210599999999985,0.483064635753,2.5686805102810637
"Cc1cccc(O[C@H](C)C(=O)Nc2nc(C)cs2)c1
",3.16594,0.919669558073,2.363931985416299
"CC[NH2+][C@H](c1ccc(F)cc1C)[C@@H]1CN(CC)CCO1
",1.47922,0.894273672007,4.006902642585695
"COC(C)(C)CNC(=O)[C@H](C)n1cccn1
",0.9853,0.824123071706,3.0890293637989963
"CC(C)[C@H](CS)C[NH+](C)Cc1ccc(Cl)cc1
",2.5567,0.732530652988,4.222671262288516
"CCSC[C@H](C)[NH2+]Cc1cccc(-n2cccn2)c1
",2.0773,0.8435824252509999,3.815000406052267
"Nc1nnc(CC(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)s1
",1.3864,0.470640310694,2.7182619031513475
"CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1Cl
",1.919,0.6525969486550001,2.270329887530377
"O=Cc1c[nH]nc1/C=C/c1c(C2CC2)nc2sccn12
",2.9792,0.7416572041439999,3.620583169396744
"C[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)C1CCCCC1
",2.9383,0.8599830595769999,2.692454108933944
"Fc1ccc([C@H]2CCC[C@@H]2[NH2+][C@@H]2CCc3n[nH]cc3C2)cc1
",2.3058,0.898898684223,4.656022990149736
"C#CCN(CC#C)C(=O)CSCc1ccncc1
",1.4098,0.7309110053010001,2.8653529825530004
"O=C1CSc2ccc(NC(=O)c3cccc4cn[nH]c34)cc2N1
",2.8594,0.671271013169,2.456541839563961
"C[C@@](N)(C(=O)Nc1cccnc1N1CCCC1)C(F)(F)F
",1.9,0.899838462304,3.004817136695657
"CC(C)Oc1ccc(NC(=O)N2CC[NH+](C3CC3)CC2)c(F)c1
",1.5077,0.891026880881,3.4182157345122945
"CC[C@H](C)CC(=O)C(OC)OC
",1.6106,0.578786298914,3.310872920168386
"Fc1ccc([C@@H](CC(F)(F)F)NCc2ccc3c(c2)CCO3)cc1
",4.5439,0.7720376416949999,2.749323205226119
"COCc1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1
",1.4513,0.8737990949760001,1.9049036496424507
"CCOC(=O)[C@H]1CCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1
",2.8522,0.594752498841,2.776551866397952
"CC(C)(C)C1=C(Cl)C(=O)[C@](Cl)(C(C)(C)C)[C@@H](Cl)C1=O
",4.3083,0.596238583762,4.147290413270136
"COc1cccc(-c2noc([C@@H](C)NC(=O)NCC3([O-])CCC3)n2)c1
",1.3884,0.826618645915,3.2550813400630343
"C[NH2+]CC(C)(C)CCCOc1cc(C)ccc1C
",2.68184,0.736724963258,2.9942920350970965
"C=CCc1cc(C(=O)CC)ccc1OC
",3.0164,0.5382385358,2.0291034752767114
"C[C@H](O)CCC(=O)NC[C@@H]1COCCO1
",-0.321,0.685460849338,3.1543526583058665
"Cc1cc2c(cc1C)[C@@H]([NH2+][C@@H]1CCCN(c3cccnn3)C1)CCO2
",2.14944,0.934160732946,4.147059169476576
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC[C@]1(C)CCCS1
",4.24132,0.818174458581,3.460282481244219
"COC[C@](C)(O)CNS(=O)(=O)c1ccccc1F
",0.5014,0.809772933725,2.7296290738343494
"COc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(C)cc4)c(=O)[nH]c23)cc1
",2.58682,0.54486004515,2.2912069997711573
"C[NH+](C)C[C@@H]1COCCN1C(=O)c1cc(C2CC2)on1
",-0.4625,0.841787565946,4.038251558618488
"O=C(CCCC[NH+]1CCCC1)N1CCC[C@H](n2cccn2)C1
",0.8956,0.80558165877,4.165145954733333
"CCOC(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)o1
",3.1544,0.802413287545,3.043935171282988
"CCc1ccsc1CNS(=O)(=O)c1cc(OC)ccc1OC
",2.8062,0.835561468081,2.3253937228866306
"CCn1c(C)cc(C[C@@H]([NH3+])CC(C)C)c1C
",2.3239400000000003,0.795603931937,3.707208689124833
"O=C([O-])[C@@H]1C[NH+](Cc2ccco2)CC12CCOCC2
",-1.159,0.788706888246,5.429999905594177
"C[NH+](C)CCN(Cc1ccccn1)C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",1.9472,0.783372756972,3.849635634252216
"COc1ccccc1COC1CCN(C(=O)c2noc3c2CCCC3)CC1
",3.3834,0.791503280785,2.4471084350610006
"CCc1onc(C)c1NC(=O)NCCOc1cccc(OC)c1
",2.75452,0.762310450568,2.325011962322945
"CCN(Cc1ccn(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
",1.8813,0.849571126623,2.8588615929412797
"COc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1
",3.6013,0.351136563581,2.267365961451368
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3cc(C)ccc3O)C2)c1
",2.55112,0.8486046709559999,2.814681980825592
"C[C@H]1CN2CCCC[C@H]2C[NH+]1[C@H]1CCCC[C@H]1C
",1.7066,0.751213990731,4.881728695753884
"CC(C)[C@H]1CC[C@@H](C)c2c(-c3ccc(Br)cc3)n[nH]c21
",5.4761,0.7521953085940001,3.3202669282999815
"Cc1ccc(Cl)cc1NC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C2=O
",3.98232,0.810698075089,3.8601162448380366
"Cn1nc(C(=O)NCCCn2cccn2)c(=O)c2cc(Cl)ccc21
",1.6035,0.718331827281,2.3913708130397917
"CC(C)(O)CCc1cccc(C(=O)NCc2ccc(-n3cncn3)cc2)c1
",2.9008,0.66991247548,2.1980444433565034
"Cc1nc(C[NH+]2CCC(C[NH2+][C@H]3CCOC3)CC2)cs1
",-0.40128,0.805482021446,5.36111691063935
"C[C@H](Sc1nnc(-c2cccs2)o1)C(=O)c1c[nH]c2ccccc12
",4.6429,0.398411034732,2.8239545562280584
"Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NC4CCCCC4)CC3)cc2)cc1C
",4.58474,0.678314051541,2.239181725045883
"CCCCn1nc(C(=O)NNC(=O)c2cccc(N(C)C)c2)ccc1=O
",1.1842,0.766482397147,2.2195256433098134
"Cc1ccc2c(COC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc(=O)oc2c1
",4.08872,0.48839830279,2.2018718972065456
"COc1ccc2sc(N(Cc3ccccc3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)nc2c1
",5.0666,0.411167012364,3.1282001050102584
"O=C(CSc1ccc(F)cc1F)NC1CCCCCCC1
",4.2860000000000005,0.805932870963,1.980694389662938
"O=[N+]([O-])c1cccc([C@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]23)c1
",5.1838,0.432362151351,3.4661249357915733
"CCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2
",3.88242,0.411285757125,2.5852248672049343
"C[C@@](O)(CNC(=O)c1cccc[n+]1[O-])c1ccc(F)cc1
",1.0966,0.662259914956,3.033966850502721
"C[C@@H](Sc1ccc(Cl)cc1)C(=O)O[C@@H]1CCSC1
",3.8693,0.6028594448319999,3.204015896327737
"c1ccc(-c2csc(C[NH2+]C3CCCC3)n2)cc1
",2.8161,0.892724989973,3.1199333747098645
"COC(=O)c1ccc([C@H](C)[NH+](C)C2CCC(C)CC2)o1
",2.2206,0.862407554827,4.253507183045237
"c1ccc2ncc(Cn3ccnc3-c3ccc(-c4cc[nH]n4)o3)cc2c1
",4.1297,0.512997281025,2.873583335617507
"CSc1ccc(O[C@@H](C)C(=O)NC[C@@](C)(O)c2cccs2)cc1
",3.2612,0.739583464168,3.1911184814318267
"O=C([O-])c1cc(F)c(O[C@H]2CCCCNC2=O)c(F)c1
",0.3758,0.8890002956559999,3.479411034142964
"CCC[NH2+][C@@H]1CCCC[C@H]1Cc1ccc(CC)cn1
",2.7187,0.8340627081499999,4.115412079430064
"NNc1cc(CN2CCN3C(=O)NC[C@H]3C2)ccn1
",-0.4234,0.527654791189,3.0928227836746465
"CCC[NH2+][C@H](Cc1cc(C)ccc1C)[C@H]1CSCCO1
",2.3199400000000003,0.8723664291359999,4.3732286258129935
"CCC[C@@H]1NC(=O)N(C[C@H](O)c2ccccc2F)C1=O
",1.5796,0.811734399279,3.0668741760522287
"CC[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1CC(N)=O
",1.7379,0.721695149513,2.954373370226428
"CN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
",3.0419,0.619819304308,2.7697666441401463
"CCC[NH2+][C@H](C)c1ccc(N2CCO[C@H](C#N)C2)c(F)c1
",1.5888799999999998,0.904398789809,4.347154405976212
"O=C(/C=C/c1ccco1)OCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
",3.1592,0.602797142358,3.9630900289084363
"Cc1cc(C)nc(N2CCN(C(=O)CC[C@@H]3CCCC[NH+]3C)CC2)n1
",0.58944,0.883394173757,3.9966847827982335
"CCCOc1ccccc1/C=C/C(=O)Nc1ccccc1F
",4.2664,0.7761490536579999,1.838938741802142
"CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN2C(=O)CC2CCCC2)n1
",3.5523,0.7515684126540001,3.034959921374904
"N#CC1=C[C@@H](Br)[C@@]23CC12[C@@H](Br)C=C3C#N
",2.81706,0.638633460199,5.657460066646284
"O[C@H](CN[C@H]1CCOc2ccc(F)cc21)c1ccccc1Cl
",3.6259,0.880016123961,2.948647292293103
"O=C(CCCOc1cccc(F)c1)Nc1ccc2oc(=O)[nH]c2c1
",3.0579,0.672494514971,2.1386736066656042
"CCCCn1c(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21
",2.5651,0.534585816355,4.129130616226378
"CNC(=O)[C@H]1CCCN(c2ccnc(Cl)c2)C1
",1.6974,0.822864236869,2.6773196527599143
"CC(C)[C@@H]1CN(S(=O)(=O)C2CC2)CCC[NH+]1Cc1ccc(F)cc1
",1.4331,0.877162162932,4.253632163671789
"C[C@H](O)CC[NH+](C)[C@@H](C)Cc1nc2ccccc2s1
",1.5129,0.8490490439239999,4.251622284202131
"Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
",3.17352,0.878532876162,2.2496906214999832
"O=C(c1cccc(F)c1Cl)N1CCCCC[C@@H]1c1ccncc1
",4.6316,0.767285484954,2.6111736131239613
"CNC(=O)c1ccc(NC(=O)C[C@H](C)CC(C)C)cc1
",3.057,0.828897206431,2.3186701483620773
"COc1cccc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)c1
",3.1732,0.879055464419,3.1527802195720804
"Cc1ccc(C[C@@H](C)NC(=O)c2c(F)ccc(N)c2F)s1
",3.2779199999999995,0.8372524853290001,2.8871782702988966
"CCNC(=O)C(=O)Nc1cc(C)ccc1OC
",1.0782200000000002,0.7818539886310001,1.7590829698004224
"C[C@@H](CNC(=O)[C@H](C)n1cncn1)Sc1ccccc1
",2.1361,0.831079655783,3.1156990711571235
"CC[C@H](C)C[S@](=O)Cc1nnnn1C1CC1
",1.3028,0.762711793564,3.832032100764368
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)[C@H]1OCCc2ccccc21
",2.1603,0.8698492993279999,3.817125167775626
"CC[NH2+][C@H](C)CC[S@@](=O)Cc1cc(C)cc(C)c1
",1.91404,0.809937695986,4.249661810077853
"Cc1ccc(NC(=O)CC[NH+]2CCC(C)CC2)cc1C
",1.94684,0.869874612433,3.3312303558309977
"CNC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2
",4.115480000000002,0.520124808328,2.7885349914157094
"CC[C@]1(C)CN(C[C@@H]2COc3ccccc32)C(C)(C)C[NH2+]1
",1.9889,0.926657452042,4.458857665428624
"CCC[NH2+][C@]1(CO)CC[C@@H](OCC2CCOCC2)C1
",0.6866,0.729328897257,4.562041170339155
"C/C(=N/NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2F)c1
",4.03642,0.418558999433,2.343256423841064
"CCC(=O)N1CCCN(C(=O)c2cc(C)n(C)n2)CC1
",0.81302,0.8172212357709999,2.199881669517312
"O=[N+]([O-])c1ccc(CC[NH+]2CCCC[C@H]2CO)cc1
",0.5670000000000001,0.615459262562,4.244647603905587
"COc1cc([C@@H]([NH3+])CO)ccc1OCc1ccccc1Cl
",2.2029,0.862001246684,2.9068051007387514
"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(C2CCCC2)C2CC2)cc1
",3.1467,0.75328683742,2.756086195788709
"COc1ncccc1C(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2
",3.1384,0.759353892042,2.264200518051041
"OC[C@@H](Nc1cccc(Cl)c1)c1ccccc1C1CC1
",4.3629,0.819999711295,2.5645832387804313
"CCc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])o1
",-0.6988,0.841995487659,4.561981371925191
"CN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@@H]24)O3)CC1=O
",0.14800000000000002,0.661474057088,4.915035126035184
"CCN(CC)S(=O)(=O)c1cccnc1Cl
",1.7655,0.769007094002,2.1392542726500707
"O=C(CC1CCC1)NCCc1csc2ccccc12
",3.7502,0.857221313676,2.072949083384657
"O=C(NC(=S)Nc1cccc(O)c1)c1sc2ccccc2c1Cl
",4.3871,0.566537484932,2.1363655717904013
"Cc1ccncc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
",3.41712,0.7730362382539999,2.219389775135328
"COc1cccc(NC(=O)N2CCC[C@H]2c2cccn2C)c1
",3.4027,0.925007266397,2.5379692852489733
"CS[C@H]1CCC[C@@H](NC(=O)N2CC[C@@H](C)[C@@H](O)C2)C1
",2.0729,0.820466009351,3.794671271734332
"CC[C@@H]1CC[C@H]([NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)C1
",1.7451,0.910758139852,4.052086852732662
"C[NH2+][C@H](C)[C@H]1Cc2ccccc2O1
",0.5718,0.717209738915,4.013074169225654
"COc1ccc([C@@H]2CC(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C2)c(OC)c1
",4.63462,0.466247710626,2.9428071202434487
"C[NH2+][C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C)C1
",-0.442,0.623059348221,6.485369053234319
"Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(CNC(N)=O)cc1
",2.1382,0.803389687221,2.1724084252917937
"O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
",4.3969,0.499449044488,1.9579280724596104
"c1csc([C@H](NC[C@H]2C[NH+]3CCN2CC3)C2CC2)c1
",0.3715,0.829317870137,5.431496539011934
"C[C@H](OC(=O)c1ccccc1Oc1cccnc1)[C@@H]1CCOC1
",3.4557,0.774390646684,3.0390314299105885
"CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
",3.944,0.553902896021,3.0130395793549347
"C[C@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)CNC(=O)c3ccoc3)cc2)C1
",1.3866,0.682406232438,4.155990224962919
"N#Cc1ccc(N2CCC[C@H](c3ccccc3)CC2)nc1
",3.72738,0.8155232204199999,2.407050661574853
"C[C@H]1C[C@@H]([NH2+]Cc2ccccc2)CCN1C(=O)OCc1ccccc1
",2.9397,0.902017009459,3.546284037758978
"CC(C)[NH+](Cc1ccc(O[C@@H](C)C#N)cc1)C1CCC1
",2.32328,0.8646498344720001,4.174996973255027
"COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCO[C@@H](c2ccc(Cl)cc2)C1
",2.3519,0.777318385817,2.6909724173727643
"[NH3+][C@@H](c1ccc2nccnc2c1)[C@H]1CCc2cccnc21
",2.0378,0.7828485143870001,3.7260343403665903
"CON(C)S(=O)(=O)c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1
",2.7017,0.7379158776629999,2.5446108681819752
"Cc1cc(C(=O)O[C@@H]2CCC[C@H]2n2cccn2)ccc1[N+](=O)[O-]
",3.05032,0.4857657098080001,3.2196115694495795
"C[C@@H]([NH2+]CC1(c2cccc(F)c2)CCOCC1)C(=O)N[C@H](C)c1ccccc1
",2.7032,0.7665562994059999,3.670395243505273
"CC(C)(C)[NH+](CCC(=O)[O-])Cc1ccccc1C1CC1
",0.8874,0.8505290002339999,4.149165020156951
"CN(CC1(CO)CCOCC1)C(=O)c1coc(CN2CCOCC2)c1
",0.9729,0.8341954927949999,2.880239697715105
"COCc1ccc(CNC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cc1
",3.1583,0.694758908597,2.552355405997101
"C[C@]1(C[NH2+]CCN2CC[NH2+]CC2)CCCO1
",-2.0021,0.568930704162,5.547865948886348
"O=C(Cc1ccc(F)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
",3.3927,0.719056028471,1.922914127518496
"O=c1[nH]nc(Sc2nc(Cl)ncc2Cl)n1C1CC1
",2.1543,0.69671174303,2.9861012721457603
"C[C@@H](CCn1cncn1)[NH2+][C@@H]1CCCN(CC(F)(F)F)C1=O
",0.1734,0.8333056494390001,4.392213568639706
"Cc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
",2.61202,0.678920857561,1.9789652721457625
"COc1ccc(CNC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1
",2.72642,0.739241959744,2.8673168843212107
"C[C@H]1CCC[NH+]([C@@H](C)CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)C1
",0.6879,0.7255315944249999,4.450986152603926
"CC(C)C(=O)N[C@H]1CCC[NH+](Cc2cc(-c3ccccc3)ccc2O)C1
",2.3787,0.773478433162,3.8513533057698868
"O=C1[C@H](NS(=O)(=O)C2CCOCC2)CCCN1c1ccccc1F
",1.4195,0.894432597879,2.9427906260406
"C[C@@H]1CN(C(=O)c2cc3ccccc3c(Cl)n2)C(C)(C)CO1
",3.5277,0.737877785829,3.1830524054075027
"Cc1nc(C2(NC(=O)Cc3cccc(OCC#N)c3)CCC2)no1
",2.0185,0.8755077020559999,2.6438411750307442
"CCCCNC(=O)C[C@@H]1CSc2nccc(=O)n21
",1.1965,0.6507418172739999,3.0540578634271105
"O=C(CSc1ccccc1)Nc1ccc2c(c1)CCC2
",3.9061,0.833583474717,1.7574049740094289
"O=C(NC[C@H]1CCN(c2ccccc2)C1)N1CCCCC[C@@H]1c1ccncc1
",4.2348,0.831094065906,2.9284169557388218
"CC(=O)O[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
",2.9893,0.820229296323,2.627665249674548
"CCOc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
",3.4153,0.259441472321,1.933637699094913
"O=C(COc1ccc(Cl)cc1)NC[C@H](c1cccs1)[NH+]1CCCCC1
",2.7066,0.772799148313,3.6864590489295104
"Cc1ccc2c(CSc3nnc(-c4cccs4)o3)cc(=O)oc2c1C
",4.81364,0.362453103786,2.507220466945874
"C[NH+](C)CCCN(C(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3
",2.8598,0.663443412985,3.075157736970356
"N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)nc1
",2.94748,0.933565165276,2.024200028070286
"O=C(C[NH+]1CCC[C@@H](O)C1)Nc1cccc(NC(=O)c2ccccc2)c1
",0.917,0.653979668217,3.613486611383193
"Cn1ccc(NC(=O)/C=C/c2ccc(-n3ccnc3)cc2)n1
",2.2577,0.752031154186,2.38962576103291
"CCCCCC(=O)N1CC[C@@H](C(=O)OC)c2ccccc21
",3.2602,0.607073438966,2.6086762871794296
"CCOC(=O)C1(C)CCN(C(=O)c2cnn(-c3ccccc3C)c2)CC1
",2.98612,0.783152922126,2.415647403056916
"O=C([O-])CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O
",-4.1523,0.488835654678,5.452839329233292
"Clc1ccc(-c2csc(CN3CCOCC3)n2)c(Cl)c1
",3.9491,0.823481332397,2.1376911269564243
"C[C@H]1[C@@H](c2ccccc2)CCN1c1cc(-n2cccn2)nc(N)n1
",2.6269,0.8003426857539999,3.3334097061293315
"COCCn1ccc(NC(=O)N[C@H]2C[C@H]3CCCc4cccc2c43)n1
",3.2159,0.864593698564,3.3911710767473866
"O=C(NCC[NH+]1CCCCC1)NC[C@]1(O)CCCc2ccccc21
",0.5785,0.649376685115,4.111182028755532
"C[C@@H](NC(=O)N(C)C[C@H](O)CN1CCOCC1)C(C)(C)c1ccccc1
",1.6872,0.7799697790260001,3.2737454575370397
"COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N23)c1
",4.1041,0.464467387401,3.1506448498672324
"Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)c1
",4.61132,0.742422609609,2.758025708084455
"C[C@@H](NS(=O)(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2
",2.6364,0.928320038778,2.498526630875441
"Cc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1Br
",3.26352,0.8953355335700001,4.04128629156012
"O=C([O-])C[C@@H]1CN(C(=O)[C@H]2C[C@H](O)C[NH2+]2)CCO1
",-3.9496,0.530276879449,5.125512029369093
"Cn1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
",1.8699,0.51905781359,2.5088967971559684
"C[C@@H](CC(=O)Nc1cccnc1Cl)[NH2+][C@@H](C)C(=O)N1CCCCC1
",1.4165,0.766825115188,3.6776509821667256
"C=C(C)[C@H](NC)C1([NH+](C)C)CCC(C)CC1
",1.2439,0.696559287113,4.729770227586371
"CCOc1cc(NC(=O)NCc2cc(Cl)ccn2)ccc1OC
",3.464,0.829262904385,1.9984450984176192
"CCN(CC)C(=O)CCC(=O)N1CCC[C@@H](C)[C@@H]1c1ccc(C)cc1
",3.94322,0.757396683521,2.983080665788483
"Cc1nn(CCNC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C)c1Br
",3.65944,0.642634349008,2.7944565224306945
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O
",3.74134,0.602760427064,2.9047219558343027
"COc1cccc(CNC(=O)CNC(=O)c2ccccc2F)c1
",1.8805,0.860307750985,1.6751246250448393
"N#CCCN(CCC(F)(F)F)C(=O)C[C@@H]1CCOc2ccccc21
",3.637480000000001,0.773648834936,3.1228869656097213
"O=C(CCCc1cccs1)Nc1ccc2c(c1)OCCCO2
",3.8708,0.88109575698,2.0725373216837983
"Cn1cccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCCCC2)[C@H]1O
",-0.9633,0.701319698008,5.9313076732661285
"CC(C)c1n[nH]c(=S)n1CCNC(=O)c1cc(-c2cccs2)n[nH]1
",2.9456900000000004,0.582626804198,2.764628505347485
"Cc1nc(C)c(S(=O)(=O)N(C)CC(C)(C)O)s1
",1.15134,0.908049350646,2.8570476194076395
"C[NH2+]Cc1ccc(-n2ccnc2)cc1
",0.5655,0.7647385315909999,3.1469136063300374
"CCc1ccc(C(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)o1
",0.6074,0.832028452145,2.9648648219151688
"CCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(F)nc2)C1
",1.3515,0.858847979762,2.6127504597173896
"O=C(COc1ccccc1)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1
",4.9474,0.538571542328,2.371781474837407
"Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCc3nc4ccccc4s3)cc2)nc(C)n1
",4.66854,0.404337888356,3.0168822833933997
"Cc1csc(C[NH2+]Cc2csc(-c3ccc(F)cc3)n2)n1
",2.97772,0.777399224202,3.1706864955897984
"N#Cc1ccc(OC(F)F)c(NC(=O)c2cccc3c2OCO3)c1
",3.14068,0.917571113627,2.326338686342959
"CCc1nn(C)c(OC)c1CN1CCOC[C@@H]1c1ccc(C)o1
",2.46602,0.8466697222990001,3.395934204839937
"CC(=O)NC[C@H]1CCC[NH+](Cn2nccc2-c2ccncc2)C1
",0.3336,0.855075322237,4.267319604422644
"COc1cccc(C[NH+]2CCC(OCCC[NH3+])CC2)n1
",-0.7139,0.677627477441,4.329725874967035
"COc1cc(OC)cc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)c1
",3.33976,0.831254810299,2.077027753197348
"CC(C)[C@@H](CO)NC(=O)CNc1ccccc1
",1.2316,0.704275131012,2.3211379015324205
"C[C@@H](NC(=O)N1CCc2cc(F)ccc2C1)c1ccc(NC(=O)NC2CC2)cc1
",3.9385,0.707660399562,2.6252711819340178
"O=C(N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)[C@@H]1C[C@@H]1[N+](=O)[O-]
",2.9379,0.661043343606,3.50703003391925
"C[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2F)C[C@H](c2ccsc2)O1
",4.2393,0.728728521022,3.6232155446082928
"Cc1ccc(C(C)C)c(OCC(=O)NCc2ccco2)c1
",3.40662,0.867722873214,1.9676681315143083
"CCOCC(=O)NNC(=O)N[C@H](c1cc(F)ccc1F)C1CC1
",1.7828,0.7020135965350001,2.921117569167917
"O=C(C[NH+]1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)N1CCCC1
",2.7105,0.836516581891,3.941997387032476
"Cc1cc2c(cc1C)O[C@@H](C(=O)N1CC[C@H](c3ccccc3)C1)C2
",3.62304,0.8235259288429999,2.91481407306674
"CCN1C(N)=[NH+]C[C@@]1(C)c1ccc2cc(OC)ccc2c1
",0.7944,0.890519790063,3.6575482558886874
"O=C([O-])c1cccc(N[C@H]2CCCC[C@@H]2O)c1
",0.7655,0.82325382323,3.2382412037600887
"C[C@H]([NH3+])Cc1ccc(Br)cc1F
",1.7611,0.811602773284,3.3530220361733503
"CCc1ccc(N(C)[C@]2(C[NH3+])CCCS[C@@H]2C)cc1
",2.5814,0.915942209234,4.179696660509362
"O=C(CC(C1CC1)C1CC1)N1CCN([C@@H]2CCC[C@H]2O)CC1
",1.8703,0.848540987137,3.2835490647142294
"C[C@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)C(C)(C)CO1
",1.2558,0.624227017486,3.33635478851752
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@H]1C[C@H]1c1ccccc1
",1.6941,0.8482507061910001,4.071587942295759
"CC[NH2+]Cc1c(C)nn(C)c1N(CC)c1ccccc1C
",2.2782400000000003,0.8865800464810001,3.3937128512014003
"C[C@H](Cc1ccc2c(c1)OCO2)[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21
",4.5466,0.49674677736,3.9029748297271647
"CC(C)c1noc([C@H](C)Sc2nc3ccsc3c(=O)n2-c2ccccc2)n1
",4.8069,0.33925492827200004,3.006057604185952
"CCN1C[C@H](CN(C)c2cc(-c3ccccc3)nc3cc(C)nn23)CC1=O
",3.00932,0.691843923195,3.1529688928972406
"CCC(CC)CNC(=O)N(C)C[C@H](C)O
",1.4448,0.712850405034,2.9425711009658784
"Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1nnc(-c2cccc(F)c2)n1
",2.3050200000000003,0.605127626243,2.224502384000539
"N#C/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1
",3.83198,0.476314337201,2.2412552449964416
"CC(C)CS(=O)(=O)c1nc2ccc(NC(=O)c3cc(F)ccc3Cl)cc2s1
",4.7708,0.608963600077,2.3729723235843836
"C[C@H]1NC(C(=O)Nc2cnn(C)c2)=NN(c2ccccc2)C1=O
",0.6970000000000001,0.8876528448729999,3.113547222591418
"CC(C)CCC(=O)N1CCN(C(=O)NCc2cccc(C[NH+](C)C)c2)CC1
",1.1211,0.7601536812749999,2.876214577222637
"Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccco1)C2
",2.02104,0.875348306264,3.048987039414856
"C[NH+](CCNC(=O)COc1ccc(Cl)c(Cl)c1)C1CC1
",1.1655,0.8023473709289999,3.5675229222548523
"O=C(Nc1ccccc1Br)N1CCN(CCn2cnc3cccnc32)CC1
",3.0435,0.684856724782,2.2820079482060844
"CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCC[NH+]3CCc3ccccc3)ccc21
",0.3112,0.633424098872,3.9645501467001636
"O=C(CC[C@@H]1NC(=O)N(C2CCCCC2)C1=O)N1CCc2cc(Cl)ccc21
",3.2624,0.790110328359,2.9593888729172217
"CC(C)([C@@H]([NH3+])C[C@H]1Cc2ccccc21)N1CCOCC1
",1.4377,0.912194202469,3.8188553464607686
"COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)c3cccc4cccc2c34)c1C
",3.4144400000000004,0.558146440724,2.3408225772226348
"O=C([O-])/C=C/C(=O)c1ccc(F)c(Br)c1
",1.077,0.618854614631,2.7830208111116086
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(F)(F)F)[C@H]2C(C)C)cc1
",2.76242,0.8082054863689999,2.906674586816281
"Cc1ccc(C)c(OCC(=O)Nc2ccc(OC(F)F)cc2)c1
",3.92234,0.8476332558220001,1.815867417204604
"CCONC(=O)c1nn(-c2ccccc2)cc1OC
",1.5622,0.8370677493690001,2.2090412512168243
"CCC[C@@H](C)NC(=O)[C@H](C)Sc1ccc(OC)cc1
",3.4806,0.7605235265610001,2.591394053609731
"COC[C@@H](O)c1ccc(Br)cc1
",2.1289,0.866075562525,2.341294981977546
"C[C@H](OC(=O)c1cn(C)nc1-c1cccs1)c1nccs1
",3.5231,0.674462426118,3.1074620759669127
"Cc1csc(=O)n1CCCC(=O)Nc1ccccc1N1CCOCC1
",2.47372,0.8578674773170001,2.2292512361766423
"Cc1ccc(OCCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1
",0.97732,0.469090365329,3.491946697355246
"CC[NH2+][C@@]1(CO)CCC[C@H](n2nc(C)c(Br)c2C)C1
",1.6919400000000002,0.889296474708,4.58046328437896
"N#Cc1ccccc1COc1ccc(C(=O)Nc2nncs2)cc1
",3.24108,0.7602377245659999,2.1125411556383704
"O=C([O-])c1cc2ccc(F)cc2o1
",0.9354,0.663650423827,2.6632628269319043
"Cc1ccc(=O)n([C@H](C)C(=O)N2CCCc3ccccc32)n1
",2.09212,0.856179822194,2.6904656340614506
"O=C(Nc1ccccc1)c1csc(Nc2ccccc2)n1
",4.1389999999999985,0.7311708583259999,1.6848652085215008
"CCC1(CC)CC[NH+](CC[NH2+][C@H](C)[C@@H]2CCCO2)C1
",0.2123,0.697578068528,5.7324525212606705
"C[C@@H](CNC(=O)COC1CCCCC1)Oc1ccccc1
",2.9194,0.832717759001,2.4627923407840626
"CCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4c(C)cccc4C)c3C)C(=O)N=C2S1
",5.52035,0.613565683703,2.9420534352660823
"C[C@@H]1[C@@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2
",1.17194,0.816481126055,5.112672725072908
"COc1cc2c(C(=O)N(C)c3cc(Cl)ccc3OC)cn(C)c(=O)c2cc1OC
",3.4943,0.622131920972,2.40598001402366
"Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1
",2.53654,0.8926126545949999,3.4065809602255954
"O[C@]12CCCC[C@H]1[C@H](Cc1ccc(F)cc1)[NH2+]CC2
",1.6252,0.843856886454,4.213556903545053
"C[C@@H](c1ccccc1)[C@@H](CC(=O)[O-])C(=O)[O-]
",-0.7038,0.6854787585250001,3.7871532180192062
"Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)[C@@H]1CC=CCC1
",3.47882,0.8354950246739999,2.7995418949762674
"Cc1ccoc1C(=O)NCCC[NH2+][C@H]1CCCOc2ccc(F)cc21
",2.32432,0.7893242667389999,3.7311696917113855
"Cc1ccc(-c2nc3n(CC(=O)N4CCCC[C@@H]4C)c(C)c(Cc4ccccc4)c(=O)n3n2)cc1
",4.16664,0.422788653372,3.0112912875548394
"N#Cc1ccc(C(=O)N2CCN(c3cc[nH+]cc3Cl)CC2)nc1
",1.38318,0.84336209627,3.1846166960507567
"CCCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1
",3.0556,0.8448979384149999,1.9700651588937068
"CCc1nn(C)c(N2CCC[C@H](Nc3ccccc3)C2)c1[N+](=O)[O-]
",2.9716,0.667396234273,2.8849075943663913
"O=C([O-])[C@H]1CN(S(=O)(=O)c2ccc(Cl)nc2)c2ccccc21
",0.7774,0.784571170167,3.1987326071729507
"Cc1ccc(OCCNC(=O)Nc2cccc(CS(C)(=O)=O)c2)cc1
",2.74012,0.7380844455050001,1.9184468405722457
"CC[C@@H]1CCCC[C@@]1(O)C1(C#N)CCC1
",3.01158,0.748055666865,3.9528736178341433
"CO[C@H]1CCCN(C(=O)N[C@@H](C)c2ccc(C)c(F)c2)C1
",3.01552,0.920824652351,2.8454918829352565
"Cc1cnc([C@@H](C)NC(=O)c2cnc([C@@H]3CCCO3)s2)s1
",3.25052,0.922709830991,3.6037676654286246
"O[C@]1(C(F)(F)F)C[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)NO1
",4.0518,0.630908846846,3.5408810991579296
"Nc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N
",2.8478,0.7518191741470001,2.100398096739621
"COc1ccc(CN2C[C@H](c3nc4ccccc4n3Cc3ccc(C)cc3)CC2=O)cc1
",4.91772,0.42175224628,2.5821258554989197
"O[C@]12CCCC[C@@H]1C[NH+](Cc1ncccc1C(F)(F)F)CC2
",1.8103,0.879463876507,4.6578200697450765
"COc1ccc(OC)c(NCc2ccc(C(C)C)cc2)c1
",4.4393,0.8141962681470001,1.6811419255169149
"CCOc1ccc([C@@H](C)[NH2+][C@H]2CCO[C@]3(CCSC3)C2)cc1[N+](=O)[O-]
",2.6726,0.615260579939,5.028495876887048
"Cc1ccc(N2CC[C@H](Nc3cccc(-c4nnnn4C)c3)C2=O)cc1
",2.40292,0.783675545475,2.791229175767634
"C[C@@H](Nc1ccc(Br)cc1)c1nnc(-c2cccs2)o1
",4.7337,0.706152312297,2.6859615718810885
"CC[C@@H](Cc1ccccc1)N(C)C(=O)N[C@@H](c1nc(C)cs1)C1CC1
",4.56532,0.75429008734,3.2884186877665047
"O=C(CNc1ccc(SC(F)F)cc1)N1N=C(c2ccco2)C[C@H]1c1ccco1
",4.9771,0.5262786485809999,3.1636899704625634
"CCOC[C@H]1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)C1
",2.48718,0.724744440564,2.812047738998088
"C#CCOc1ccc(C[NH+]2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc1
",2.2067,0.673168200019,3.2106109634660824
"Cc1ccc(N2CC[NH+](CC3=CC[C@@H]4C[C@H]3C4(C)C)CC2)cc1
",2.69232,0.839871956385,5.010133597232481
"Cc1ccc(CC(=O)N2CCN(CC(C)(C)O)CC2)cn1
",0.84762,0.907338341482,2.219453965259756
"COc1ccc([C@@H]2c3c(C)n[nH]c3Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1
",1.36992,0.559847584996,3.4369517744231803
"CN(C)C(=O)N1CCN(C(=O)c2ccccc2N2CCOCC2)CC1
",0.9626,0.81211799727,2.098821550369492
"N#Cc1n[nH]c2cc(Cl)c(Cl)cc12
",2.74138,0.725435638516,2.739151288470364
"O=C(Cn1cc(-c2ccccc2)cn1)NC(=O)NCc1ccco1
",2.1691,0.7549894424920001,2.1462585182757334
"COc1cccc(C(=O)Nc2nonc2-c2cccs2)c1
",3.059,0.791704748422,2.1583556002556232
"Cc1ccc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)o1
",4.8821,0.367433500201,2.633431951002123
"Cc1ccc2nc(NC3=[NH+]CCC3)sc2c1
",1.28952,0.786305128696,3.5046329270668264
"Cc1nc2ccccn2c1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
",4.77262,0.3899176949,2.6711398315194237
"O=C(Nc1cccc(Cl)c1)c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1
",3.0818,0.7850066162029999,3.5789867600812304
"C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC[NH+](Cc2noc(-c3ccccc3)n2)CC1
",2.4747,0.635352509116,3.879410056291161
"CSC[C@@H](C)NC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
",2.3053,0.830523670333,2.9715159221207585
"C[C@@H](C(N)=O)N1CCN(Cc2c(Cl)nc3ccccn23)CC1
",0.9791,0.924369822771,2.8774713412574817
"C[C@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
",1.7095,0.8029504121500001,4.080034511942328
"Cc1ccnc(SCC(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)n1
",2.10122,0.483291939708,2.8370363927455866
"COC(=O)C(C)(C)[C@@H]1CCCN(c2c(C#N)cnc3ccccc23)C1
",3.5220800000000003,0.78327950609,3.0804694719311647
"O=C(Cc1csc(-c2ccccc2Cl)n1)NCCc1cccs1
",4.4264,0.674298066513,2.122977660459483
"CC[NH+]1CCN(C[C@H](C[NH3+])CC(C)C)CC1
",-0.889,0.638331314326,5.188319028785172
"C[C@H](O)CCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
",2.4568,0.643963033144,2.535768496911274
"C[C@H](NC(=O)NCc1cccnc1)c1cccc(OC(F)F)c1
",3.2434,0.844621839631,2.4982901811712988
"C=CCC(=O)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1
",4.0121,0.7199977891339999,2.7832137380759807
"CC(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
",1.7783,0.841640016261,3.275281113255648
"Cc1cc2c(cc1S(=O)(=O)N1CCOCC1)n(C)c(=O)c(=O)n2C
",-0.43348,0.709294753821,2.4366846383095453
"CC[C@@H](C)C[NH+](CC)CCC(C)=O
",0.9164,0.636432712047,4.8565823017926135
"COc1ccccc1[C@@H]1CCCN1C(=O)NCCN1CCOCC1
",1.8739,0.899473508776,2.52749455622806
"CCc1cc(C(=O)OC)c(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)s1
",1.5964,0.808330933813,4.325268103684576
"O=C(Cc1cccs1)N1CCc2c([nH]c3ccccc23)C1
",3.3568,0.758651192696,2.2410920075289433
"CC(C)C[C@@H](NC(=O)Cn1nc([O-])ccc1=O)C(=O)[O-]
",-2.4023,0.654940319239,3.7044269940321315
"O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
",3.5565,0.6856550785100001,2.505035989599193
"CCC[NH2+][C@H]1[C@H](CN2CCCOCC2)CCC1(C)C
",1.4869,0.827107573367,4.3148168346748195
"C[C@@H]1NC(C(=O)N2CC[C@H](C)[C@@H](O)C2)=NN(c2ccccc2)C1=O
",0.5541,0.845494287616,3.6723955474360843
"COCc1cc(C(=O)Nc2nc(C)c(Cc3ccc(F)cc3)s2)no1
",3.5681199999999995,0.708583287489,2.387679621875451
"CCCN1C(N)=[NH+]C[C@H]1c1cncn1CC
",-0.935,0.725385684211,4.41852231549846
"CN(Cc1csc(-c2ncccn2)n1)c1ccc(F)cc1
",3.3756,0.726285688268,2.295001249688159
"Cc1ccc(CC(=O)NC[C@@H](C)Cn2cccn2)cc1O
",1.89212,0.857617711671,2.7422494292915545
"Fc1ccc(-c2cc(-c3nnc4sc(-c5ccccc5)nn34)[nH]n2)cc1
",4.049,0.506402748288,2.3831219969561683
"C[C@H](Cl)c1nnc(C2(C)CCCC2)s1
",3.6696,0.705399719567,3.626814425842266
"O=[S@@](Cc1ccccc1)Cc1cccnc1Cl
",3.1839,0.7834668537039999,2.6993574078619553
"Cc1sc2nc(SCc3cc(=O)n4ccsc4n3)nc(N)c2c1C
",3.25204,0.429805279443,2.7683018085149054
"Cc1noc(C)c1[C@H](C)NC(=O)NCCc1c(Cl)cccc1Cl
",4.2011400000000005,0.8103786265880001,2.866656030706378
"C[C@]1(c2ccccc2)CN(C(=O)NCc2cccc(OCC(F)F)n2)CCO1
",3.1827,0.80968596757,3.2351136925050987
"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccc([S@](C)=O)cc1
",2.018,0.915866342733,3.0341736328214504
"COc1ccccc1NC(=O)COc1cccc(CC(N)=O)c1
",1.7405,0.820386101682,1.73560888539987
"C[C@H](C(=O)[O-])[C@H](C)[NH+]1CCN(c2ccccc2Cl)CC1
",-0.1806,0.865676536544,4.499525644583698
"COc1cccc(C[NH+]2CCC[C@@H](CCO)C2)c1O
",0.5781,0.744434356998,4.303727091085077
"COCC[C@@H](C)C(=O)Nc1cc(F)ccc1F
",2.5759,0.860715260414,2.3853980808535606
"Cc1nc(COc2ccccc2/C=C/C(=O)N2CC(=O)Nc3ccccc32)cs1
",4.02902,0.627426788605,2.491828108334412
"C[N+](C)(C)CCN1C(=O)C=CC1=O
",-0.3824,0.4577927676120001,3.0261768540812253
"O=C(Nc1nc2n(n1)[C@H](c1c(F)cccc1Cl)CC(c1ccccc1)=N2)c1ccco1
",5.0298,0.466774832229,3.1078560052909863
"CC(=O)NCc1ccc(C(=O)O[C@H](C)c2cccc(C#N)c2)s1
",3.17388,0.8428092172660001,2.808102699662424
"CC(=O)Nc1cc(NC(=O)/C=C/c2ccc(-n3ccnc3)cc2)ccc1C
",3.79102,0.659328325423,2.1804598279718874
"CC[NH+](CC)CCOC(=O)N[C@H]1CCS(=O)(=O)C1
",-1.1756,0.676479827023,4.202410490631838
"Cc1cc(-c2nnc(CN3CC[NH+](CC4CCCCC4)CC3)o2)c(C)o1
",2.22724,0.8893527127770001,3.595407019828033
"C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)CCc1nncn1C
",1.665,0.8368703978859999,3.0192477136894085
"CC(C)C1(CNc2cnccc2C#N)CC1
",2.80138,0.8344544726450001,2.9849295942294507
"CO[C@@H](C)c1cccc(NC(=O)C(=O)NC[C@@](C)(O)C(C)C)c1
",1.8557,0.7021938761759999,3.2734945493700374
"CCCNC(=O)C1CC[NH+](Cc2nnc(-c3cccs3)o2)CC1
",1.1192,0.840464124384,3.5306127924916293
"COc1ccc(N2CCN(CCNS(=O)(=O)c3c(C)noc3C)CC2)cc1
",1.40054,0.7673338030329999,2.1873666500971307
"Cc1sc2ncnc(SCC(=O)N[C@H](C)c3ccc(F)cc3)c2c1C
",4.41674,0.507170597767,2.6801692521509466
"Clc1ccnc([C@H]2CSCCS2)n1
",2.6511,0.6932339508230001,3.831043225786484
"Cc1ccc([C@@H]2CN(C3CC[NH+](C)CC3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",0.11702,0.799276677413,6.212197450409076
"C[C@H]1[C@@H](OC(=O)CN2CCC(=O)NC2=O)C[C@H]2C[C@@H]1C2(C)C
",1.5422,0.809995009592,4.612898946648469
"Cc1nc2c(c(=O)[nH]1)CCN(Cc1cccc3cccnc13)C2
",2.18482,0.790553285041,2.52620659272125
"COC(=O)CSCCC(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",3.2998,0.577855977568,2.6592782891482987
"Cc1ccccc1-n1nc(C)c(C[NH+](C)[C@H](C)CN2CCOCC2)c1C
",1.53296,0.8595592561609999,3.815847327926924
"Cc1cc2cc(C(=O)NNC(=O)c3ccc(Cl)nc3)oc2cc1C
",3.1728400000000003,0.544734067384,2.2806913573769294
"C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCC[NH+](C2CCSCC2)C1
",2.0901,0.836578907669,4.784363042531148
"CSc1ccc([C@@H](O)c2cc[nH]c2)cc1
",2.8183,0.773489023115,2.95832599294331
"CCN(CC)c1ccc(CNc2ccc3cc(C#N)ccc3n2)c[nH+]1
",3.37888,0.736787882421,3.2552166207920274
"CCc1n[nH]c([C@@H]2CN(Cc3cccc4c3OCCO4)CCO2)n1
",1.7118,0.927254684936,3.3002888543243283
"N#CC1=C(N)Oc2[nH]nc(-c3ccncc3)c2[C@H]1c1cc2c(cc1Br)OCO2
",3.18108,0.621755661731,3.5154319831033902
"CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1C
",3.72392,0.506070837358,1.9794666500971316
"COc1ccc(NC(=O)[C@@H](C)Cc2ccccc2F)c(C)c1
",3.96002,0.87631858924,2.244625923692496
"C[C@@H](c1ccccn1)[C@@H]([NH3+])c1ccc(F)cc1F
",2.4465,0.891083990771,3.485517163296062
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCCc1c[nH]c2ccccc12
",2.2201,0.572915059269,3.2345151878395075
"COC[C@H]1CCC[NH+]1[C@H]1CCC[C@H](C)C1
",1.2588,0.752096052576,5.298188187419441
"CCc1cccc(C)c1NC(=O)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
",4.22042,0.407728140553,2.90695796631614
"CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1
",3.3211,0.732013367279,2.7437497292135333
"C[C@H](c1cccc(O)c1)[NH+](C)Cc1ccc(-n2cncn2)cc1
",1.7488,0.760480161258,3.8105384333549046
"CCc1noc(CC)c1CC(=O)N1CCCC[C@@H]1C(C)C
",3.379,0.8193386917030001,3.18894589559556
"CC(C)(C)C1=C2C(=NC(N)=C(C#N)[C@@H]2c2cccnc2)ON1
",2.10618,0.830056434272,3.732447361271312
"CCCCc1oc2c(c(=O)c1C)C(=O)C[C@@H](c1ccccc1)C2
",4.20352,0.816205862873,3.0794686427097604
"O=C(NCC(=O)N1CCCC1)[C@@H]1C[C@H]1c1cccc2ccccc12
",2.6819,0.936813631762,2.7596824533820783
"COc1ccc2cc(CN(C)C(=O)CC3=c4ccccc4=[NH+]C3)ccc2c1
",0.7616,0.7433052742399999,3.0831756659800327
"COc1ccc([N+](=O)[O-])cc1C(=O)Nc1nccs1
",2.3122,0.685197373022,1.9950236895332267
"CNC(=O)CSc1nncn1-c1ccccc1C
",1.41382,0.8552338255259999,2.13000818617291
"Cc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
",2.95792,0.92196860278,2.4615722385457417
"C[C@@H](Sc1n[nH]c(=O)n1C)C(=O)NCc1ccc2c(c1)OCO2
",0.6341,0.7917382484829999,2.8067803586860918
"CCCCO[C@@H](C)C(=O)N1C[C@H](C(N)=O)CC[C@@H]1C
",1.304,0.7478196777220001,3.291476804820247
"Cc1cccc(C2=CCN(C(=O)c3ccc([N+](=O)[O-])cc3F)CC2)c1
",3.97182,0.605447785263,2.2618987087041145
"O=CCCCc1nc(-c2ccccc2)cs1
",3.3317,0.572701544154,2.0948735162648635
"Cc1ccsc1C[NH+](C)CCNC(=O)C(C)C
",0.8434200000000001,0.788215783559,4.061351592559245
"CC(=O)Nc1ccc(C(=O)N2CCC(Cn3cc[nH+]c3)CC2)cc1
",1.813,0.936861181981,2.9591264494749687
"Cc1nc2cc(NC(=O)C(=O)N[C@@H]3CCC[C@H]3CCC(C)C)ccc2o1
",3.79582,0.7732554663240001,3.21700686428098
"COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3cc4c(s3)CCCCC4)C2=O)c1
",3.1376,0.587460916889,2.9717390993824218
"CSc1ccc(/C=C(/C)C[NH2+]CC(C)C)cc1
",3.0312,0.7593444400839999,3.4283880221024217
"CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc(F)cc3)N3CCOCC3)ccc21
",2.1698,0.7802552051999999,2.7924232287705184
"COc1ccc(C(=O)c2ccccc2)c(Cl)c1
",3.5796,0.7550863268250001,1.4893848510713266
"Cc1noc2ncc(C(=O)N3CCN(C(C)C)CC3)cc12
",1.6974200000000002,0.848059265413,2.3797296699758466
"C[S@@](=O)CCCNC(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.3769,0.763856836978,3.729324520581781
"Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1
",3.35332,0.594818721012,2.9672181577969017
"Cc1cccn2c(=O)c(C(=O)Nc3ccc(CCO)cc3)cnc12
",1.7900200000000002,0.772049380784,2.0976368763882096
"C#CCNc1cc(OC)c(Cl)cc1OC
",2.4023,0.798916984487,2.2838389349390003
"O=C(NCc1ccc(=O)[nH]c1)c1cccc(OCC(F)F)n1
",1.3438,0.852526559057,2.5571437045812964
"CCOc1ccccc1OC(=O)c1cc(Cl)c(OC)c(OC)c1
",3.9751,0.569277988892,1.8447279941276804
"CCN(C)c1cccc(NC(=O)N2CC[C@H](Oc3cccnc3)C2)c1
",3.2229,0.893793225027,2.7626293070960006
"CCOc1cccc(NC(=O)NCCNC(=O)c2ccccc2Cl)c1
",3.2902,0.6505859269309999,1.7896817887226888
"O=C(NCc1cscn1)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1
",1.1459,0.8790219160439999,4.245262642567829
"O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccco1
",4.2705,0.514573839173,2.6844012138726203
"COC[C@H](C)NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1
",0.9668,0.792772244469,2.4403675704724077
"COc1ccc(NC(C)=O)cc1NC(=O)CC(C)(C)C
",3.0283,0.879449257682,1.8422423556236571
"C[C@@H](O)C[C@@H](C)CNC(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
",2.1515,0.735102198424,3.306722162611953
"CC(=O)N(C)c1ccc(NC(=O)Cc2ccc(C)c(O)c2)cc1
",2.86452,0.904916375116,1.996249663083724
"CCOc1ccc(N2C(=O)C[C@@H](N3C[C@H](c4ccccc4)c4c([nH]c5ccccc45)[C@@H]3C)C2=O)cc1
",5.4072,0.376772411627,3.5209401743789415
"CC[C@@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccnn1CC)CC2
",1.8944,0.791151114636,3.648847722073654
"COc1ccc(CC[NH+](C)[C@@H]2CCCN(c3ncccc3C#N)C2)cc1OC
",1.69668,0.797261108439,3.8553867819668106
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1cccc(N2CCCC2=O)c1
",0.7237,0.875434445365,3.752819203890163
"COC(=O)c1cc(Cl)c(NC(=O)C(F)(F)F)cc1OC
",2.636,0.868698016934,2.11545721550978
"CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccccc2OC)C1
",4.0016,0.643423973722,2.7718402904707364
"C[C@@]1(CNC(=O)C2(C[NH3+])CCCCC2)CCCO1
",0.8641,0.794544612211,3.930163745780052
"Cc1ncc([C@@H](C)[NH2+][C@H]2CCCc3c2cnn3Cc2ccccc2)s1
",3.39832,0.748932769561,4.016139043027682
"C[C@H](c1ccc(F)cc1F)N1CC[NH+](Cc2ccc(C(N)=O)cc2)CC1
",1.5254,0.857656841609,3.7272497363577313
"Nc1ncc(-c2ccccc2)o1
",1.9238,0.6970025312420001,2.0647507921770694
"COc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccn1
",4.0193,0.40430143855,2.3184190255383257
"Cc1cccc(C)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1
",5.37244,0.553075354552,2.58600884885192
"C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)c1ccc(F)cn1
",1.4126,0.871524260299,4.393704454448502
"C[C@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1
",4.5943,0.796461462601,2.7493162156273083
"C[C@H](SCC(=O)N[C@H]1CCC[C@@H](C)C1)c1nc2ccccc2[nH]1
",4.052,0.837024236823,3.2711773833440194
"Cc1ccn2cc(C(=O)N3CCN(CCc4ccccc4)CC3)nc2c1
",2.64322,0.7252503921960001,2.173483538046657
"Cc1ccc(CNC(=O)C(=O)Nc2ccccc2Cl)cc1
",2.90332,0.849444179454,1.6325372319054434
"COc1ccc([C@@H]2CCCN2C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1
",4.580419999999998,0.5812031483,2.8112964296941687
"O=C(c1cc(Cl)ccc1Cl)N(CC1=CC2=CC=N[C@@H]2C=C1)C1CC1
",4.4736,0.7467140961100001,3.624888816085848
"CSCC[C@@H](C)NC(=O)NCC[C@@H](C)O
",1.1981,0.6276620045929999,3.080915625338834
"Cc1csc([C@@H](NC(=O)N2c3ccccc3C[C@H]2C)C2CC2)n1
",4.06342,0.889721330651,3.2654977232957325
"CC1CCC(NC(=O)NC2C(C)(C)C2(C)C)(C(=O)[O-])CC1
",1.419,0.834455777666,3.3961128512014014
"CCOc1ccc([C@H]2C[C@H](c3cccc(OC)c3OC)n3ncnc3N2)cc1Cl
",4.4937,0.612352715409,3.51995144103112
"O=C(CCc1nc2ccccc2s1)Nn1cnc2ccccc21
",3.3489,0.614985891737,2.294928687000983
"O=C(NCc1cccnc1Oc1cccc(C(F)(F)F)c1)c1ncn[nH]1
",2.9408,0.7204519296430001,2.459126786760958
"O=S1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
",2.927,0.71871437896,2.5916402802636807
"CSc1cccc(NC(=O)Cc2csc(NC(=O)c3ccco3)n2)c1
",3.8915,0.6195634900829999,2.199424313099719
"CCn1cc(C[NH2+]Cc2ccn(C3CCCC3)n2)c(C)n1
",1.78662,0.887100678613,3.5117331538495713
"C[C@@H]1CCN(C(=O)CCCc2ccccc2)C[C@@H]1O
",2.2386,0.904893936505,2.65997324493123
"O=C(N[C@H](C(=O)[O-])C1CC1)c1ccncc1Cl
",-0.0067,0.8421071327509999,3.1667937330274736
"C[C@@H]1Cc2ccccc2N1C(=O)[C@]1(C)Oc2ccccc2NC1=O
",2.754,0.8169764679870001,3.181869020932175
"CC[C@@H](O)C[NH+]1CCC(NC(=O)c2ccc(C#N)cn2)CC1
",-0.49872,0.710933210659,4.106768611728945
"Cc1nn(C)c(C)c1C[C@@H](C)C(=O)O[C@H](C)c1nc2ccccc2[nH]1
",3.39624,0.708309053082,3.2464184584306235
"CCOC(=O)CCCNc1ncnc2ccccc12
",2.385,0.6374323757779999,1.9215678246433985
"NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1
",2.837,0.3540487406,3.0536210916551534
"CCc1[nH]c(C(=O)Nc2cccc(CSC)c2)c(C)c1C(=O)OC
",3.78742,0.757393019357,2.336550286507501
"C[S@](=O)c1ccc(CN2CCC[C@H](CN3CCOCC3)C2)cc1
",1.9682,0.827452980681,3.0214840131482457
"COC(=O)CCC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
",2.8306,0.7940175908930001,1.5692045234470309
"NC(=O)c1csc(C[NH+]2CCC[C@H]2C[C@@H](O)c2ccco2)c1
",1.111,0.7551490422310001,4.854525103421079
"COc1ccc(C)cc1S(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21
",2.33572,0.8567979041320001,2.9575905039201853
"O=C(Nc1ccc(NC(=O)c2cccc3[nH]ccc23)cc1)c1ccco1
",4.2655,0.49517305187,1.9656782748887631
"CCc1cc(C[NH+]2CCC[C@@H](CCc3c(F)cccc3F)C2)on1
",2.9429,0.871705670507,4.301078956009887
"CCNC(=O)[C@@H](C)NC(=O)c1nnn[n-]1
",-1.9168,0.637680630555,4.153921743194195
"CC[NH2+][C@@H](COC(C)C)Cc1c(F)cccc1Cl
",2.3985,0.8120578969679999,3.7614302708516187
"C[C@H](Sc1ccccn1)C(=O)NC1CCCCCCC1
",3.7913,0.8326055676620001,2.4605581236052263
"C[C@@](N)(C(=O)N(CCO)C1CCCC1)C(F)(F)F
",1.0296,0.8110315795,3.25017381606021
"O=C(Cc1cccc(Cl)c1)Nc1ccc(OC(F)(F)F)cc1
",4.4198,0.8627734079709999,1.7601006585738936
"Cc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)n2)cc1
",4.25842,0.6967598510199999,3.8776960059563104
"CNC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",-0.8396,0.537442531322,2.9874966751131464
"CN1C(=O)N(CC(=O)Nc2cccc(Cn3cncn3)c2)C(=O)C12CCCCC2
",1.8618,0.7828392475910001,2.9638152584276103
"Cc1noc(C)c1COc1cccc([C@H](C)O)c1
",2.92374,0.894206007577,2.492604958449734
"CCc1c(NC[C@H]2CCC[NH2+]C2)nc(C)[nH+]c1C
",0.46024,0.8324558346100001,5.141294967499507
"COc1cccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)c1F
",3.9403,0.891933274792,2.7511720746624224
"Cc1ccc(C)c(N2C(=O)C[C@@]3(CC(C(=O)OCc4ccccc4)=NN3)C2=O)c1
",2.39824,0.638940082518,3.5292183429096617
"C[NH+]1CCC(Oc2ccc(N)c(N)n2)CC1
",-0.6981,0.646648650769,4.089825398425257
"Cc1[nH+]ccn1CCCC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",2.1639,0.8128962286110001,3.331051997340982
"CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)S2
",4.50854,0.612581784134,3.331894163515805
"Cc1ccc(S(=O)(=O)[N-]/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1[N+](=O)[O-]
",4.73422,0.361365685726,3.5490335186886366
"C[C@H]1CCCC[NH+]1Cc1cc(=O)c([O-])co1
",-0.3293,0.7733047284929999,5.4471779049601725
"Cc1c(Cl)cccc1S(=O)(=O)N1CC(c2nc3ccccc3[nH]2)C1
",3.31282,0.764075717693,2.2678412999716477
"Nc1nc2ccccc2nc1N1CCC[C@H](C[NH3+])C1
",0.6703,0.843921638162,3.290153133324994
"COc1cc(CO)cc(OC)c1OCC(N)=O
",0.0602,0.754770331137,1.9496301269910568
"CC1(C)CC(NC(=O)CCc2ccc(F)c(F)c2)CC(C)(C)[NH2+]1
",2.2966,0.8780337653810001,3.1600561501450497
"CNC(=O)NNC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1
",-0.1657,0.682060019095,2.651249882385697
"C[C@H]1C[C@H]1C(=O)/N=c1\[nH]ccn1Cc1ccc(Br)cc1
",2.7103,0.917625614378,3.694563082146135
"CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CCCN(C(=O)OCC)C1)CC2
",1.7424,0.805241755443,2.8356194913216672
"C[C@H](c1ccccc1F)N(C)c1ncnc2c1cnn2C
",2.6998,0.738755470906,2.9122942793567432
"CC[C@@H](C)CNc1cc(C)ccc1C(=O)[O-]
",1.81652,0.8287493188249999,3.0428057502032893
"CCOCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1
",4.0413,0.542540250887,2.4262369677395856
"CC(C)n1ccc(C[C@H]([NH3+])[C@]2(C)CCCO2)n1
",1.1861,0.8668399384000001,4.369116306051415
"COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C=CC(Cl)=NN32)cc1
",4.74642,0.605885987221,3.2489855748581657
"C[C@@H]1CN(C(=O)NCc2cccc(COC(C)(C)C)c2)CCO1
",2.932,0.919539285815,2.721440920816269
"Cc1cc(I)ccc1NC(=O)C1SCSCS1
",3.99242,0.737741762711,3.2685838895328634
"Cc1cc(C)n(Cc2cccc(NC(=O)NC[C@@H]3CN(CC(C)C)CCO3)c2)n1
",3.02654,0.742561422344,2.8261721200203223
"Cc1ccc(CN2CCOC3(CCC3)C2)cc1C
",3.0583400000000003,0.784511428069,2.6741981349203243
"CC[C@@H]1CCCCN1C(=O)CCNS(=O)(=O)c1ccc(C)cc1C
",2.76294,0.851158969436,2.593127483300986
"Cc1c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cnn1-c1ccc(F)cc1
",3.35922,0.644388508327,2.1694928644415565
"COc1ccccc1[C@H](NC(=O)N[C@@H](C)Cn1cc[nH+]c1)c1nccn1C
",1.5216,0.668210897397,3.9928698769643467
"C[C@@H]1C[C@H]1c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CCS(=O)(=O)C2)o1
",3.3389,0.553139637621,3.5771034793933687
"O=S(=O)(c1ccc(SCc2ccccc2C(F)(F)F)nc1)N1CCCCC1
",4.5673,0.640892471901,2.304501467910896
"CNC(=O)CC1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1
",2.5209,0.904015109075,2.2470413247000782
"CCOC1CCN(C(=O)N[C@H]2[C@H](C)[C@H](OC)C2(CC)CC)CC1
",3.0366,0.806950529126,3.9667393214059583
"O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1n[nH]c2ccccc12
",3.1367,0.750907820742,2.3627027100367712
"COC(=O)c1ccc(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)s1
",2.3994,0.7699092473620001,2.2552148331430555
"C[NH2+]C[C@@H](Cc1cnc(C)s1)c1ccc(F)cc1
",2.11012,0.88478560037,3.6724189493999617
"Nc1ccccc1Sc1nnnn1-c1ccccc1
",2.3957,0.739543167108,2.0353346578102323
"CC[C@@H]([NH2+][C@@H](C)c1nc2ccccc2n1C)C(=O)N1CCOCC1
",0.8351,0.8968000753569999,3.799686441746655
"CCC[C@H]1C[C@H]1NC(=O)CCC(=O)c1ccc(C)s1
",3.3242199999999995,0.764214747709,3.1632949188547905
"CCCNC(=O)c1cccc(CNC(=O)NNc2ccccc2Cl)c1
",3.3061,0.56161333503,1.98665405307805
"CCOCc1ccccc1C[NH2+][C@H](C)c1ccc(F)cn1
",2.5818,0.84853807383,3.5618282298130666
"Cc1cccc(CCNC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
",3.56922,0.6878278105050001,1.9647880920155367
"C[C@H](CSc1ccccc1)C(=O)NCC1(O)CCOCC1
",2.0725,0.7934095050769999,2.9274989990438365
"Cc1ccc(NCC(=O)N/N=C2\C(=O)N(CCCC#N)c3ccccc32)cc1
",2.5778,0.572648892529,2.369140621585741
"O=C(NCCc1cccc(F)c1)N[C@@H](c1ccc(Cl)cc1)C1CC1
",4.4721,0.761052850677,2.43756687038449
"Cn1nc(C(=O)N2CCOCC2)c(Cl)c1C(F)(F)F
",1.5647,0.797483033723,2.4864055046104903
"CCOc1ccc(CC/C([O-])=N/c2nc(C(F)(F)F)n[nH]2)cc1
",2.2453,0.6526084944839999,3.1159412152815262
"COCC[NH+]1CCCN(C(=O)CC[C@@H](C)O)CC1
",-1.089,0.670646923797,4.545008240219139
"[NH2+]=C(NN=C1CCCCC1)SCc1ccccc1
",1.9446,0.499587787442,2.9400801574868343
"CC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCc2cc(F)ccc2C1
",1.6743,0.916094943415,2.9057664252298885
"C[C@@H]1COCCN1C(=O)N[C@@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.0984,0.859129545028,4.4676755186225225
"C[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",2.6871,0.7994981249869999,3.5507960464951385
"Cc1cc(C(=O)N(C)[C@H](C)c2cccs2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
",4.61874,0.659430240559,2.8971779242808964
"Cc1c(CCC(=O)NC[C@H]2CCCO2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
",4.6813400000000005,0.5737358221019999,3.263097114414422
"O=C(CCCc1cn[nH]c1)N1CCC[C@H](CCc2ccccc2F)C1
",3.7429,0.808325759982,2.8190411353362532
"C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(F)cc1
",3.3989,0.4597101233300001,2.618321736392218
"Cn1cc[nH+]c1C[C@H]1CCC[NH+]([C@@H]2CCCN(c3cccc(F)c3)C2=O)C1
",1.0113,0.8674555913609999,5.188498967582063
"O=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)c(Cl)c1
",4.0483,0.762100857404,2.260929735655962
"CCOc1ncccc1CNC(=O)N1CCC[C@H](OC)C1
",1.8007,0.905229455125,2.6847920759669126
"COc1ccc(-c2cc(C(=O)[O-])nc(=O)n2C)cc1
",-0.1806,0.787764931337,2.630629121039311
"Cc1c(C[NH+](C)[C@@H](C)Cc2cccs2)c(=O)n(-c2ccccc2)n1C
",2.19182,0.723427060729,3.914440885568702
"Cc1ccsc1CNS(=O)(=O)c1ccc(C(=O)[O-])s1
",0.96002,0.902871011121,2.9421116654180093
"COc1cccc(OCCNC(=O)Cc2ccc(C)nc2)c1
",2.13632,0.7987802452439999,1.8824662143296145
"C[C@H]1SCCC[C@@]1(C[NH3+])N(C)Cc1ccc(F)cc1
",2.1537,0.920919208233,4.051047603905589
"C[C@@H]1OCC[C@@H]1C(=O)N1CCN(CC2CC2)c2ccccc21
",2.6746,0.85673938706,3.3604472922931032
"COC(=O)c1ccc2nc(Cl)cc(Cl)c2c1
",3.3282,0.569403273864,2.01719043339029
"CCC(CC)C(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1
",3.40022,0.772814354052,2.1530411601112855
"COc1ccc(/C(C)=N/NC(=S)NC2CCCCC2)cc1OC
",3.2246,0.483857476164,2.1369023765241297
"COC(=O)COc1ccc(NC(=O)N2CC[C@H](C)C[C@H]2C)c2ccccc12
",4.0439,0.7949277510259999,2.9256329218142336
"O=C(OCCO)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
",2.2405,0.804762158124,2.1537127746381817
"C[C@@H]([NH2+]Cc1ccn(-c2ccc(F)cc2)n1)c1cc(F)ccc1F
",3.1142,0.75546298148,3.4366198115609614
"C[NH+](C)C1CCN(C(C)(C)CNC(=O)Nc2ccc(C#N)cc2)CC1
",1.06728,0.758104348214,3.2841488950395203
"CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC
",2.7458,0.806682484702,2.6491412602465942
"O=C1c2ccccc2N[C@H](c2ccc(O)c(O)c2)N1c1ccc(Cl)cc1
",4.5223,0.557303608898,2.657972893023352
"C[C@H](CNC(=O)NC[C@@H](O)c1cnn(C)c1)CN1CCOCC1
",-0.279,0.663497109275,3.2414991434140763
"[NH3+]C1(CC(=O)NCC(=O)NCc2ccccc2)CCC1
",-0.0263,0.701458333097,2.568744916270557
"Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1cccc(C#N)c1
",1.8977,0.8723168385700001,4.1735577030424444
"Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)NCc2cccc3ccccc23)CC1
",4.06914,0.500429562683,2.4260900838596573
"COc1ccc(N2CN(C(=O)CN(CC(C)C)C(C)=O)CC2=O)cc1
",1.3324,0.787057960136,2.401766620792026
"COCCN(C(=O)CCC(C)(C)C)[C@H]1CCS(=O)(=O)C1
",1.4748,0.7527119183059999,3.0064449911293734
"CC[NH+]1CCC[C@H]1CN(C)c1ccc(CNC)nn1
",-0.3006,0.7663608911049999,4.737247603905589
"O=C(C[C@H]1CCC[NH+]1Cc1cccc2cn[nH]c12)c1cccs1
",2.4447,0.707472649745,4.406889564576624
"Cc1ccc(NC(=O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)cc1
",2.80042,0.565825798471,2.1040187334680844
"CCN1C[C@]2(CCCN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C2)CCC1=O
",2.0303,0.8865086249549999,3.64513291727061
"C[C@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1
",3.0107,0.726146885384,4.068686985358251
"CCOC(=O)c1sc(NC(=O)c2n[nH]c3ccc(C)cc23)nc1C
",3.06524,0.700678904485,2.2899062827500654
"CCOc1cc(NCc2ccc3c(c2)CCO3)ccc1OC
",3.6409,0.860562107421,1.95666951103291
"Cc1ccc(S(=O)(=O)N(C)c2c(F)cccc2C(N)=O)c(F)c1
",2.19722,0.929080542671,2.3441748297203655
"O=C(N[C@@H]1CC[NH2+]C1)c1cc(=O)[nH]c([O-])n1
",-3.091,0.511831152195,4.886260777036922
"CC(C)(CO)c1ccc(Cl)c(Cl)c1
",3.2633,0.7954487602429999,2.056029795257695
"CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CCC2(CC1)OCCO2
",-0.58362,0.767226852976,5.000176229024473
"Cc1nc(CN2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)no1
",-0.28698,0.822998269973,3.72547170508892
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(CCl)cc1[N+](=O)[O-]
",1.5894,0.52855259048,4.762630205556415
"O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccco3)nn12
",3.8729,0.399987243433,2.661452867481998
"C[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1cc2ccccc2o1
",4.7241,0.530622446054,2.528497615842051
"CO[C@@H](CNC(=O)c1ccc(-c2cscn2)cc1)c1ccccc1
",3.9276,0.7159419487369999,2.6052545562280582
"CCCN(CCSc1ccccc1)c1ccc(N)cc1
",4.2775,0.583471981686,2.079348686638122
"CN(C)c1ncncc1NC(=O)c1cnc(Oc2ccccc2)cn1
",2.3772,0.764742781497,2.422201236176644
"CCS(=O)(=O)C[C@@H](C)N(C)C(=O)Nc1cnn(C(C)(C)C)c1
",1.925,0.8990024239569999,3.3612733916688686
"CC[C@@](C)([C@@H]([NH3+])CCC1CC1)[NH+]1CCCCC1
",1.0246,0.7045557925720001,5.3081064860841485
"C[C@H](Cc1c(F)cccc1F)NC(=O)Cn1c(=O)sc2ccccc21
",3.0886,0.7489807441230001,2.7147945268762204
"CCCn1ccnc1C[C@@H]([NH2+]CC)[C@@H]1CC[C@H](C)C1
",2.2237,0.807041907006,4.400455085363236
"CCOC(=O)c1s/c(=N\C(=O)c2cc3c(OC)ccc(OC)c3n2C)[nH]c1C
",2.8113200000000003,0.656925560313,2.9882391130942327
"Cc1ccc(NC(=O)/C=C/c2ccc(C)o2)c(C)c1
",3.85676,0.819246723826,1.9881006126101504
"CN(C[C@@H]1CCC[C@@H]1O)C(=O)Nc1cnc(-c2ccccc2)s1
",3.4348,0.883076524827,3.245466405382877
"COc1c(C)ccc(NC(=O)CC[C@H](C)O)c1C
",2.41154,0.844662184598,2.45997234306512
"C[C@H]1CCCC[C@@H]1Oc1nc(C(F)(F)F)ccc1C(N)=[NH2+]
",1.5223,0.6627902709529999,3.8341799326351027
"CC[NH+]1CCN([C@@H](C)C[NH2+][C@@H](C)c2nc3cc(Cl)ccc3n2C)CC1
",0.46,0.7968524742649999,4.972235610843427
"N#Cc1ccccc1COc1cccc(C=O)c1
",2.94978,0.7608506853479999,1.9214485620865904
"Nc1nnc(SCCOc2ccc([N+](=O)[O-])cc2)n1C1CC1
",2.2745,0.361073397239,2.355892091678072
"CC[C@H]([NH3+])[C@@H](c1cccs1)N1CCC(CC)(CC)C1
",3.3218,0.836502897042,4.2159918709592885
"NC(=O)c1cnc(Oc2cncc(Cl)c2)c(Cl)c1
",2.6746,0.935605658043,2.373453272145761
"C=CC[NH+](C[C@H](O)c1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",0.6314,0.766087809787,4.638885040785475
"CC(C)(C)c1ccc(NC(=O)CN2C(=O)[C@H]3C[C@H]3C2=O)cc1
",1.9275,0.872462754967,2.728317402183213
"O=C1N=NCN2C1=C(n1cccc1)C1=C3CCCC[C@@H]3S[C@@H]12
",3.2343,0.787097110072,4.683269709875522
"CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCc3ccc(Br)cc32)c1
",3.6825,0.697746589468,2.1989141048482757
"Cc1cccc2sc(NC(=O)c3cc(F)c(F)cc3Cl)nc12
",4.78862,0.652553521086,2.0769460557996187
"O=C1C[C@H](C(=O)Nc2cc(F)ccc2F)[C@H]2C(=O)N=C(SCc3ccccc3Cl)N=C2N1
",3.5371,0.688033122712,3.758383479700085
"CCOC(=O)c1ccsc1NC(=O)N(C[C@H]1CCCO1)C1CCCC1
",3.8803,0.7508233733149999,2.9263273840190784
"CCOc1ccc(NC(=O)c2sc(N3CCOCC3)nc2-c2ccc(C)cc2)cc1
",4.60612,0.5997341847609999,2.1521101070087467
"CC(=O)N[C@@H]1CCCN(C(=O)COc2ccc(C)cn2)C1
",0.89592,0.907868194294,2.633106534897811
"CCc1noc(C)c1C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.39632,0.912457943437,3.25041394073227
"O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1ccc2cc[nH]c2c1
",3.5324,0.512162880729,2.2700567136358405
"COc1ccccc1[C@H]1N=[NH+]C(=S)N1NCc1ccc2c(c1)n(C)c(=O)n2C
",0.7223,0.631421309904,3.7547594958157116
"CCOCc1ccccc1NC(=O)c1ccc(-c2cscn2)cc1
",4.5989,0.682934257361,2.0953382984955127
"Cc1cc([C@H](C)N2CC[NH+]3CCC[C@@H]3C2)c(C)s1
",1.7888400000000002,0.862636890929,5.0479862737129855
"Cc1nn(CC(=O)NC(C)C)c(C)c1[N+](=O)[O-]
",0.93274,0.635112161412,2.2270997986237724
"COC(=O)CC(=O)c1cccc2c1OCCO2
",1.2036,0.453557845754,2.2601367741482488
"CCC[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1
",0.0987,0.6781962328219999,4.5325208852779815
"C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1
",2.1095,0.919078620599,2.549200450804728
"COCCN(Cc1ccccn1)C(=O)[C@H]1C[C@H]1c1ccccc1C
",3.16872,0.774337191326,2.9518816315951693
"N#C/C=C(\c1ccccc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
",4.05258,0.742550665062,2.226604258694429
"Cc1ccoc1C(=O)OCc1ccc([N+](=O)[O-])cc1
",2.85322,0.476258105079,2.0852849377190026
"CC(C)/C=C1/CCCC/C1=N\NC(N)=S
",2.332,0.5606706401229999,3.1361338692729603
"C[C@@H]1CCCC[C@H]1NC(=O)CN1CCO[C@H](CC(=O)[O-])C1
",-0.4779,0.770090970762,3.603129814422125
"NC(=O)c1ccccc1OCc1nnc(-c2cc3ccccn3n2)o1
",2.0622,0.600478450807,2.496471467999616
"C/C(CCC(C)C)=N/Nc1nc2ccccc2[nH]1
",3.7869,0.602143046388,2.423595516489652
"Cc1nc(Br)ccc1NC(=O)N1CCSCC1
",2.73322,0.806363808326,2.5764521587636335
"CC[C@@H](Nc1nncc(-c2ccccc2F)n1)c1nc2cc(C)ccc2[nH]1
",4.4256199999999986,0.525545765534,3.0383911629348948
"CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Oc1ccc(C)c(C)c1
",2.41304,0.615980627999,2.6692364281061174
"O=C([O-])c1ccccc1NCc1ccccc1[N+](=O)[O-]
",1.5704,0.663406245599,2.3008589272595703
"CCCNC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1
",3.0902,0.886512865474,1.7831526375837792
"Cc1nnc2n1CCC[C@H]2NC(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",3.19602,0.872917020211,3.487344554379302
"COCc1nc(C)cc(N[C@H](C)C(C)(C)c2ccccc2)n1
",3.70962,0.858293611107,3.007281156983796
"COC(=O)[C@@H](c1ccccc1Cl)N1CCC[C@@H]1c1ccsc1
",4.4527,0.739473514048,3.150018720864532
"CSc1cccc(NC(=O)[C@@H](C)[NH2+][C@H](C)c2ccc3c(c2)OCO3)c1
",2.7888,0.7739856358849999,3.648762139244605
"C[C@@H]1COCCN1[C@@H]1CC[C@@](CO)([NH2+]C2CC2)C1
",-0.2835,0.751261122949,4.957997133441491
"O=C1NCCc2ccc(S(=O)(=O)N3CCCC3)cc21
",0.757,0.8839424785879999,2.1761386871142605
"Cc1ccc(C/[NH+]=C(\N)NC(C)C)c(OC[C@@H]2CCOC2)c1
",0.30362,0.5344134758110001,3.688958686170631
"Cc1cc(NC(=O)c2ccc(Cl)cn2)ncc1Br
",3.4532199999999995,0.899771249366,2.2173794259919153
"CCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1
",4.19701,0.53815734136,2.2452047103445327
"CC[C@@H](CNC(=O)NCc1c(C)noc1C)C(=O)[O-]
",-0.13326,0.7702158063719999,3.2945112904619744
"Cc1cccnc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O
",2.94892,0.666246499665,2.6817533582942428
"C[C@@H](O)Cn1c(N(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
",2.0213,0.484417285995,2.926427890238372
"COCc1cc(C)nc2sc3c(nnn4c5ccccc5nc34)c12
",3.49522,0.482860106207,2.7252591776163926
"C[NH2+][C@@H](Cc1c(Cl)c(C)nn1C)c1ccc(F)cn1
",1.39302,0.931545400954,3.907789292550385
"O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1
",4.7039,0.223843516272,2.3094727595464537
"COc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C
",2.7005,0.7950875646619999,2.8300598185896764
"CCc1[nH]c([C@H]2C[NH+](C)C[C@@H]2C(=O)N2CCCC2)c(C)[nH+]1
",-0.44988,0.808792229835,5.412660192518606
"COc1cc(C)c(-c2csc(NC(=O)CCc3c(C)nc(N)nc3C)n2)cc1C
",3.99588,0.613147386765,2.46636280613661
"C[C@H](NC(=O)Nc1ccnn1Cc1ccccn1)C(=O)OC1CCCC1
",2.3222,0.7743693889550001,2.9097356373060967
"CCc1nc(N2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)no1
",3.5984,0.778884482295,2.354446720232892
"CN[C@H]1[C@@H](C[NH+](C)CC2CCCCC2)C(C)(C)OC1(C)C
",1.873,0.815207973651,4.883944499112992
"O=C1CCc2cc(C(=O)COC(=O)Cc3noc4ccccc34)c(F)cc2N1
",2.8202,0.534607967683,2.578485813893433
"CC(C)N(C)C(=O)CN1CC[NH2+]C[C@@H]1C#N
",-1.37562,0.68093198661,4.47165154626769
"CC[NH2+][C@H](c1cccc(Cl)c1)c1ncc[nH]1
",1.7358,0.841070220044,3.8814772987760513
"COC(=O)c1cc(CN2CCN(c3ccc(F)cc3Cl)CC2)c[nH]1
",2.9160000000000004,0.8530368197139999,2.301330089057892
"CSc1ccc([C@H](O)Cc2cccc(F)c2)cc1
",3.8237,0.8189816511069999,2.3276777729293747
"Cc1cccc(C)c1NC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1
",3.0646400000000003,0.801006610457,2.493992272386756
"Cc1ccc2c(c1)OCCN2c1sc(C(=O)[O-])cc1C
",2.25894,0.852162018779,3.1198218393474813
"O=C(COc1ccc(N2CCCC2=O)cc1)NNc1ccc(F)cc1
",2.4746,0.790146139212,2.0087300823304868
"COc1ccc(S(=O)(=O)Nc2cc(F)ccc2C)c(OC)c1
",2.95212,0.909212999931,1.8563702802636808
"COc1ccc(N2CCN(C(=O)C3=NO[C@@H](CNc4[nH+]cc(C(F)(F)F)cc4Cl)C3)CC2)cc1
",3.0871,0.653704442206,3.7655942594962215
"CCN(C(=O)c1ccncc1Cl)C1C[C@@H]2CC[C@H](C1)[NH2+]2
",1.4539,0.926527802036,5.242459059149687
"O=C(c1ccoc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.4416,0.8799387463770001,4.0589562327603295
"Cc1nc(C(=O)N2CCC[C@@H]2c2ccccn2)co1
",2.35532,0.8290016905099999,2.888483762695625
"C[C@H]1CN(c2ncc(N)cc2Br)C[C@@H](C)O1
",2.0399,0.862074650459,3.3107495832818508
"NC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)NC1CCCCCC1
",1.6482,0.510635330323,2.4410878618383194
"COc1ccc(CCNC(=O)[C@H]2CCC(=O)N2)c(Cl)c1
",1.2859,0.87000696441,2.576817217959148
"Cc1noc(C)c1COc1ccc(C(=O)[O-])cc1
",1.23394,0.82033572087,2.411136964453453
"CC[C@](C)(NS(=O)(=O)c1ccc(C(=O)OC)cc1)C(=O)[O-]
",-0.3299,0.7451090597560001,2.9190817962466333
"O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1-c1ccccn1
",2.4904,0.492773388513,2.5564902287244
"CCc1nc(CNC(=O)[C@H]2CSCN2C(=O)C2CCCCC2)cs1
",2.8035,0.863676425177,3.003136543805697
"CS(=O)(=O)[C@H]1CCC[C@@H]([NH2+]Cc2ccc(N3CCCCCC3)cc2)C1
",2.4862,0.871299749061,3.832280665788484
"COc1cccc([C@H](CO)NC(=O)NCCC(F)(F)F)c1
",1.9802,0.756441096611,2.654052764226023
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)[C@@H]1CCCC[NH+]1Cc1cccnc1)C2
",-0.2666,0.7181110411630001,6.385716124277427
"CC1(C)OC(C)(C)[C@H](CN2CCC(C(F)(F)F)CC2)[C@H]1[NH3+]
",2.0748,0.85184155169,4.245133469624429
"Cc1c(CCC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12
",1.88654,0.559380011181,2.425564311946012
"CCc1nc2n(n1)CCC[C@H]2NC(=O)NCc1ncc(C(C)(C)C)o1
",2.4603,0.8855201810430001,3.4648446367663315
"C[NH+]1CCC[C@@H](NC(=O)N(CC(=O)[O-])C(C)(C)C)C1
",-1.7765,0.67651573965,5.051789450059434
"COc1ccc(N(C)C(=O)C=C2CCSCC2)c(OC)c1
",3.12,0.790788792728,2.881350008958897
"CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",2.1314,0.878343980714,2.7000433290432357
"Cc1noc(C)c1C[C@H](C)Nc1ccc2nnc(-c3ccccc3F)n2n1
",3.5783400000000003,0.567132202659,3.0479844773128244
"O=C1C[C@H](CNC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccccc1
",4.1519,0.529254211617,2.7436121397440534
"CN(C)C(=O)[C@H]1C[NH2+]CCN1[C@@H]1CC(C)(C)OC1(C)C
",-0.3317,0.782190713169,4.9845701887188065
"CC(C)n1ccc(C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)n1
",-0.9928,0.784618441443,5.283579495617131
"CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@](C)(C(=O)NCc3ccccc3)C2)cc1
",4.0913,0.750831718207,2.68746663099768
"O=C(Cc1ccc(OC(F)F)cc1)NC[C@H]1COc2ccccc2C1
",3.198,0.859969565028,2.61854084555754
"Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl
",4.59012,0.406425202395,3.1471780846593376
"Cc1nn(C)c2ncc(NC(=O)C(=O)N3CCC4(CCCCC4)C3)cc12
",2.3980200000000003,0.7970137912019999,3.126498672649132
"Cn1cccc1[C@H](CNC(=O)NCc1ccc(F)cc1)[NH+]1CCCC1
",1.3834,0.735732484805,3.8654504609421543
"Cc1sc2nc(C[NH+]3CCN(C[C@@H](C#N)CCC#N)CC3)[nH]c(=O)c2c1C
",0.7455,0.77689686157,4.440346846522564
"Cc1ccc([N+](=O)[O-])c(N(C)C2C[C@@H]3CC[C@H](C2)[NH2+]3)c1
",1.59622,0.6793967672229999,5.280149443765072
"Cc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1
",4.7459,0.596504951799,2.2194825039388064
"CCCn1cc(C(=O)[C@H](C)OC)cn1
",1.5107,0.676793694888,2.8944196890001614
"C[C@H]1CN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@H]23)C[C@@H](C)O1
",2.3806,0.603292141336,4.614526810225803
"C[C@H](C(=O)N(CCC#N)c1ccccc1)[NH+]1CCC(C)(C)C1
",1.63658,0.906067208948,4.233107641779681
"C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cn[nH]c1
",1.5767,0.865770830116,3.219445086423071
"C[C@H](NC(=O)NCC(C)(C)C(N)=O)c1ccc(OC(F)F)cc1
",2.1597,0.7178140186699999,2.7541079132500648
"O=C(N[C@H]1CCCC[C@@H]1n1cccn1)N[C@@H]1CCc2cc(F)ccc21
",3.4926,0.8769005468909999,3.4677863558868034
"CCCCN1C[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CC1=O
",2.8353,0.632286531171,2.555910975761323
"O=C([O-])/C=C/c1cccc(/C=C/C(=O)[O-])n1
",-1.3922,0.611834220775,3.642521202621059
"C[NH2+][C@@H](Cc1ccc(F)cc1)[C@H]1CN2CCC[C@@H]2CO1
",0.7932,0.8973257048019999,4.108621406726176
"N#Cc1cccc(NNC(=O)Nc2cnn(CCN3CCOCC3)c2)c1
",1.23558,0.681098081743,2.499622404443418
"CCNc1cc(C[NH+]2CCC(CC)(CC)C2)ccn1
",2.1084,0.82531102219,4.3215802195720805
"CCOC(=O)C(=O)NNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F
",0.7788,0.498711559081,3.0974097098755218
"Cc1cnc(NC(=O)CC[C@@H](C)O)s1
",1.55102,0.8063781069079999,2.748098636368581
"CC[C@](C)([NH3+])CN(C)[C@@H](C)COC
",0.3637,0.669916282256,4.259413235564722
"CN(C[C@@H]1CCOC1)C(=O)Cc1ccc(F)c(F)c1
",2.0022,0.8407030910529999,2.651307602252293
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1Cl
",4.3575,0.831458813959,1.7925793334133946
"C[C@@H]1C[C@H]2CCCC[C@@H]2[NH+]1Cc1ccnn1C
",1.156,0.825071754913,5.010039178111152
"Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cccc(F)c3)cn12
",3.5723199999999995,0.5045934001519999,2.320429852354972
"C[C@@H](CC[NH3+])[NH+](C)[C@@H]1CCOC2(CCCCC2)C1
",0.4035,0.767437369463,5.759725543727366
"O=C(c1[nH]nc(C2CC2)c1Cl)N1CCC[C@H]2CCC[C@H]21
",3.3452,0.8920896888200002,3.475407573181416
"C[C@H](NC(=O)c1[nH]nc(C2CC2)c1Cl)c1ccc(F)c(F)c1
",3.7097,0.8747498006919999,2.9998571973368837
"C[C@@H]([C@@H](C)NC(=O)c1cn(Cc2cccnc2)nn1)N1CCOCC1
",0.5604,0.8400923359579999,3.252790281173098
"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N[C@H](C)c2ccc(Cl)cc2)c1
",4.1961,0.679683259282,2.6304358421524245
"CC(C)NC(=O)CN1CCN(C(=O)N[C@H](Cn2cncn2)c2ccccc2)CC1
",0.8712,0.73157802472,2.7914890304387305
"C[C@H](O)[C@H](C)Oc1ccc(C[NH3+])cc1[N+](=O)[O-]
",0.4848,0.5899435066709999,3.7823975499139353
"Cc1ccc(C2(c3noc(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3)CCCC2)cc1
",2.84052,0.662068552751,3.542473779680167
"C[C@@H](NC(N)=O)C(=O)N1CCN(c2ccccc2Cl)CC1
",1.0454,0.887469038593,2.3965090255690353
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](C)c1ccccc1
",4.46422,0.7163061900550001,2.391534307096
"CCN(C)S(=O)(=O)c1c(C)nn(Cc2c(F)cccc2Cl)c1C
",2.9811400000000003,0.816042568185,2.3918873139574384
"CC(C)CC[C@H]1CCC[C@@H]1NC(=O)C1CCN(c2cnccn2)CC1
",3.4141,0.841579442477,3.1608614350192523
"C[C@@H]([NH2+]CCCC(=O)Nc1ccc(Cl)cc1)c1ccc(F)cn1
",2.9174,0.7571453635250001,3.3373671042482234
"C[C@H](OC(=O)C1CCOCC1)c1ccc(Cl)cc1
",3.3708,0.773606135071,2.5127275466850283
"O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1CCCO
",3.3898,0.5076096727220001,2.5567417218778523
"O=C(CCOC1CCOCC1)NCc1cn2ccsc2n1
",1.5977,0.88781972467,2.661260245742344
"CCc1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c1C
",4.62694,0.344613009603,2.4830730647814168
"C#CCC[C@@H]([NH3+])CCC(F)(F)F
",1.3528,0.6393086173120001,4.421191530590223
"C[C@@H](CCCO)N[C@H](C[NH3+])c1cccc2ccccc12
",1.8734,0.7256713346160001,3.4018577756105657
"CCN(C(C)=O)C1CCC(NC(=O)C[NH3+])CC1
",-0.4759,0.7257748278659999,2.9542137390311916
"O=c1[nH]c(CSc2nnnn2C2CCCC2)nc2sc3c(c12)CCCC3
",3.2573,0.6789396244329999,2.6801921268262987
"CCN(Cc1cccc(C)n1)C(=O)[C@@H]([NH3+])CC(=O)[O-]
",-1.51098,0.7152355514859999,3.8371311999642383
"CC(C)CO[C@H]1CCN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C1
",1.2307,0.7740766541949999,4.085227944998404
"C[S@@](=O)c1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)cc1
",3.4936,0.7783546841060001,3.4372916313023785
"C[C@@H](Nc1ccc(N2CCCC2)c(F)c1)C(=O)N(C)Cc1ccccc1
",3.8849,0.8262134641159999,2.477299296349754
"Cc1ccc(C)c(C[C@@H](O)[C@H]2CSCCS2)c1
",3.05544,0.899133571954,3.6404113960677815
"COc1ccc(Br)c(C(=O)NCCCNc2cnccc2C#N)c1
",2.95638,0.704737099057,2.3295029397366243
"CCc1cccc(CC)c1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21
",1.3330000000000002,0.640306303602,3.9654305049792202
"CC(C)(C)[C@H](CBr)CN1C(=O)C(C)(C)S1(=O)=O
",1.9942,0.749399327364,3.9849388835291455
"C[C@H]1CCN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C[C@@H]1O
",2.4777,0.890169733167,3.0924185436224185
"COc1cc(F)cc(CNC(=O)N[C@H](C)Cc2cc(C)nn2-c2ccccc2)c1
",3.75882,0.620284640723,2.7638222138289503
"CCC[NH2+]C/C(=C\c1ccccn1)C(C)C
",2.0944,0.732458976043,3.781982321502179
"Nc1ccc(C(F)(F)F)cc1C(=O)N1CCC(O)CC1
",1.8845,0.7802974474109999,2.1495747697504117
"C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1
",0.4362,0.618407959099,3.6861318006455375
"CC[C@@H](C)C(=O)N(C)[C@@H]1CC[NH+](CC)C[C@@H]1C
",0.8041,0.7862709969399999,5.136443510921198
"CC[C@@H]1c2ccsc2CCN1C(=O)CCc1c(C)nc(C)[nH]c1=O
",2.91684,0.918428388059,3.2184708921309615
"CS[C@H](CO)[C@H](C)NC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1
",2.6162,0.704324845673,3.56479605933404
"Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)c(C)c1
",3.75294,0.812950266889,1.7664224710393874
"COc1cc2c(c(OC)c1OC)[C@@H](c1ccc(Br)cc1)CC(=O)N2
",3.949,0.827210015464,2.7783533261148894
"C[C@@H](SCC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1)C(=O)NC1CC1
",2.7099,0.811421634665,4.218088704190094
"C[C@@H]1CN(C(=O)Cc2ccc3ccccc3c2)C[C@@H](C)O1
",3.0181,0.83851849165,2.661887665428626
"Cc1nc2ccccn2c1C(=O)NNC(=O)C1C[C@H](C)O[C@H](C)C1
",1.60732,0.826570475961,3.5366205761387235
"CC(C)CCOc1cccc(NC(=O)c2cccs2)c1
",4.4253,0.8175843727300001,1.8194534472132984
"CC[NH2+][C@@H](C)[C@H](CC)Cc1nc(C)cs1
",1.99202,0.795237751119,4.4433280268397715
"COc1ccc(C[C@@H]2CCCN2C(=O)c2ccc(C(N)=O)cc2)cc1
",2.6414,0.907612137719,2.2950845346149613
"Cc1cccc2[nH+]c(CNC(=O)Nc3cccc(Br)c3)cn12
",3.14602,0.7306854362270001,3.2341739066373063
"O=C(Nc1ccccc1C(F)(F)F)C(C(F)(F)F)C(F)(F)F
",4.3847,0.762315078293,2.5124912143296143
"CCc1ccc(CCNC(=O)N[C@H](C)C(=O)NC(C)(C)C)cc1
",2.3939,0.7536086148890001,2.4076664170941857
"Nc1nnc(SCC(=O)N/N=C\c2ccc(Cl)c(Cl)c2)s1
",2.6695,0.482711417039,2.3672141549823653
"CCCCCNc1cncc(C(=O)[O-])n1
",0.4422,0.700687819947,2.793175975946774
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCCc2ccccn2)C1
",2.3874,0.918637671288,2.5116371378255646
"COC(=O)CN(C1CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
",2.3195,0.7742971018960001,2.316645548657039
"CCOC(=O)N1CCC(Nc2cnn(CC(C)C)c2)CC1
",2.5719,0.904404065634,2.344546358372197
"Cc1c(CC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2cc3oc4c(c3cc12)CCCC4
",1.52352,0.6913132439949999,3.4352733374755133
"C/C=C/C(=O)NCC(=O)Nc1cccc(C)c1C
",1.93424,0.802131902164,1.9936757085664816
"COCc1cc(NC(=O)N(C[C@H]2CCOC2)C2CC2)ncn1
",1.6558,0.8718351673610001,3.162050603930292
"CCCn1cc(NC(=O)N[C@H](CO)c2ccc(Cl)cc2)cn1
",2.8016,0.7599780359299999,2.6372070732674047
"CC[NH2+][C@@H](c1cccc(OC(C)C)c1)[C@@H]1CSCCO1
",2.2302,0.876347307651,4.24245291731097
"CC[NH2+][C@H]1CCN(c2ccc(F)cc2F)C1
",1.1268,0.8307483097930001,3.701559238575384
"N#CCc1ccc(Oc2ccc(F)cc2C=O)cc1
",3.49658,0.767894782983,2.1108848409604164
"CC(=O)N1c2ccc(S(=O)(=O)Oc3ccc(F)c(F)c3)cc2C[C@@H]1C
",3.03,0.773957858306,2.7914979722543727
"Cc1nc(N(C)C)sc1C[NH+](C)[C@H]1CCCc2c1cnn2C
",1.34332,0.934078453002,4.552111677088635
"CC(C)NS(=O)(=O)[C@@H]1CCN(Cc2cc(C(N)=O)cs2)C1
",0.7491,0.817904037352,3.238251144792823
"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CCc1nnc2ccccn12
",-0.2703,0.795230917736,5.011176275850461
"COc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)cc1OC
",3.01372,0.6841002655959999,2.06210423776054
"CNC(=O)[C@@H]1CCCN1C(=O)CCSc1ccccn1
",1.3008,0.840757053158,2.6885743318978417
"O=C(NCCC[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
",0.5505,0.6505463905250001,3.2971551590735686
"Cc1ccsc1[C@@H]1C[C@H]1C(=O)[O-]
",0.90992,0.690259518338,3.988291270739959
"CN[C@@]1(C#N)CCC[C@@H](Sc2ncccc2Cl)C1
",3.25148,0.908943039565,3.79577064745896
"CCc1ccc(N2C[C@H](C(=O)Nc3nc(C4=CC(C(=O)OC)=NC4)cs3)CC2=O)cc1
",2.7081,0.695920413754,3.342020410885393
"O=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1Cc1ccccc1
",3.8328,0.292614849299,2.3793209021478514
"CCOC(=O)c1cc2ccccc2cc(C(=O)OCC)c1=O
",2.5534,0.8099653169490001,1.997532688838712
"O=C(Nc1cccc2ncccc12)c1cc(Br)ccc1-n1cnnn1
",3.2253,0.566917451661,2.209106873689814
"NC(=O)C[NH+]1CCCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
",-1.803,0.731270368431,3.870037006131096
"Cn1ccnc1C(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1
",4.4824,0.4353806398,2.030706780525476
"COc1cccc2cc(C(=O)Nc3ccnn3C(C)C)oc12
",3.4711,0.783124235528,2.309610205821992
"COc1ccc(Cl)cc1C(=O)N[C@@H](C(=O)N1CCOCC1)C(C)C
",1.9618,0.882172962224,2.4360722385457407
"Cc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)c(C)c1
",2.74624,0.821176856609,1.9501201324977144
"CC(=O)c1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(Cl)cc3)[C@@H]3C(=O)CCCC3=N2)c1
",5.55708,0.519220855217,3.396690329727165
"COc1ccccc1C(=O)Nc1cccc(NC(=O)CCc2nncn2C)c1
",2.6473,0.6552798726619999,2.0645944677395867
"Cc1ccc(CC(=O)N[C@H]2CCCC[C@H]2CNC(=O)OC(C)(C)C)cc1O
",3.44282,0.7190505295540001,3.0548630837575548
"CC(C)(O)CC[NH2+][C@@H](C1CCCC1)C(F)(F)F
",1.8319,0.7765897020199999,4.200677345067607
"COCc1nc(CN2CCc3ccc(S(=O)(=O)N(C)C)cc32)cs1
",2.1025,0.7855567795389999,2.500500082979686
"CCC(CC)N(C)c1ncccc1C#N
",2.57808,0.752906996833,2.624501599104104
"Cc1cccnc1C[NH+](C)C[C@@H]1CCCO1
",0.58372,0.820309567814,4.196856500277898
"C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccnn1C
",-0.8783,0.716588928562,4.4257255972678635
"CC[C@@]1(C(=O)OC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21
",2.6062,0.582865181486,3.5555865003037894
"C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O
",3.8634,0.654924438289,4.152763083153721
"CCc1nn(C)cc1CNC(=O)Nc1nnc(Cc2ccc(C)cc2)s1
",3.05492,0.690254851793,2.503337181771352
"Cn1c(C[NH+](C)C[C@H](O)Cn2cccn2)nc2ccccc21
",-0.1544,0.686481571021,4.040003336249147
"CO[C@@H](NC(=O)Nc1ccccc1)C(Cl)(Cl)Cl
",3.1508,0.655808727704,2.851950254766603
"CC(C)c1noc([C@@H](C)SCc2nc(-c3ccco3)no2)n1
",3.8304,0.655346326812,3.293905548985236
"CCN(CC)[C@H]1CC[NH+](Cc2nc(C3CC3)no2)C1
",0.446,0.827917883324,4.683568116726102
"O=C(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1
",3.4032,0.505465933542,2.8428536647435223
"CC(C)(C)[C@H](NC(=O)[C@@H]1CC(=O)Nc2ccccc21)c1cccc(C(F)(F)F)c1
",5.0348,0.722496864492,3.20700068024699
"[NH3+][C@@]1(CO)CCC[C@@H](Oc2ccc3ccccc3c2)C1
",2.1342,0.902348658147,3.5619120685046033
"O=S(=O)(CC1CCC1)[N-]c1ccc(-n2cncn2)c(Cl)c1
",3.0558,0.836079392367,3.502406332296576
"CCN(Cc1ccccn1)C(=O)Nc1cccc(-c2nnco2)c1
",3.1856,0.767914645471,2.3436591776163915
"Cc1ccc(C(=O)N2CCOCC2)cc1NCC(=O)N1CCC[C@H](C)C1
",2.13782,0.897935244483,2.5799891092395684
"Cc1c([C@H]2[C@H](C(=O)[O-])OCC(=O)N2CC(C)C)cnn1C
",-0.59708,0.770799964096,4.039613434659397
"COCCCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1
",1.6958,0.7555936047059999,2.14625385581407
"O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](c1ccccc1)c1ccccn1
",5.2995,0.6303017784489999,2.3829369994036935
"CC(=O)[C@H](C)n1c([C@@H]2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21
",4.4693,0.592009934504,3.1241958772798206
"COC[C@@H](O)CC[NH2+][C@H]1c2cccc(F)c2CC[C@@H]1C
",1.4099,0.8371344362019999,4.391063420746638
"CCC[C@@H](C)[C@H](CC)[NH2+][C@@H]1CCN(C(C)C)C1=O
",1.7739,0.744860239059,4.6835446447537095
"Cc1c(C(=O)N(C)CCc2ccccn2)oc2c(Cl)cccc12
",4.10432,0.696665111991,2.3106439149856683
"Cc1ccccc1Cn1cc(C(=O)NCc2csc(N)n2)nn1
",1.60352,0.747579703278,2.3476062065402665
"C[NH2+][C@H](c1cccc(OC(C)C)c1)C1CCCC1
",2.8983,0.8445957128630001,3.419156505961048
"CC(C)c1[nH]ncc1C(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCC2
",3.7036,0.677677343953,2.6747855022975617
"COC(=O)c1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])cc1
",2.8274,0.393622188502,1.9489089651272062
"COc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1
",2.69932,0.932610335404,1.9284158520876515
"COc1ccc(N2CCC[NH+](Cc3c(OC)cc(OC)cc3OC)CC2)cc1
",2.0162,0.791464660243,3.510366577120484
"Cc1nc(C)c(CNC(=O)NCCN2CCOCC2)s1
",0.8913399999999999,0.8600711483069999,2.3240121516667407
"Fc1cccc(OC[C@@H]2CO2)c1
",1.6033,0.6448925711969999,2.2778536821009516
"Cc1ccccc1CC(=O)Nc1ccc(OC(C)C)cc1
",3.96342,0.870495871973,1.6274587442913602
"COc1cc(OC)c(N2C[C@@H](C(=O)Nc3c(C)cccc3C)CC2=O)cc1Cl
",3.96564,0.792991637905,2.61398134485275
"CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
",4.1945,0.6525236639859999,1.7860183270814538
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCC4)cc2)C1
",3.5507,0.802319263213,3.0195113657058563
"Cc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1
",-0.57768,0.75983461521,4.726751559404768
"CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O
",2.9895,0.475647240817,4.16498111135264
"Cc1nsnc1COc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1
",1.3424200000000002,0.865736188712,2.9754573681220466
"O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCSC[C@H]1CN1CCOCC1
",1.4232,0.549693098919,3.045111354561814
"CCc1nnc(NC(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)s1
",3.4286,0.643348271788,2.407326840572248
"CC(C)(C)[C@@H](NCc1cc(=O)n2ccsc2[nH+]1)c1cccs1
",3.1136,0.786500803143,4.197722209743832
"COC1CC[NH+](CCNC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)CC1
",-0.03992,0.656796498933,3.575184642770049
"[NH3+][C@H]1C=C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C1
",1.3004,0.764365824962,3.7826566899232814
"CCN(CC)C(=O)c1ccccc1NC(=O)C(=O)N[C@H](C)c1ccccc1C
",3.29292,0.7409001429180001,2.5133683578397648
"CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccc(C)cc2)n1C)c1ccccc1
",4.4923199999999985,0.52994789003,2.638587733400911
"C/[NH+]=C(/NCCC1=CCCCC1)N1CCN(c2ncccn2)CC1
",0.1451,0.479829968877,3.1721586978145035
"CCNC(=O)C1CCN(C(=O)NCc2csc3ccccc23)CC1
",2.959,0.886358995342,2.164297018036841
"CCSc1ccccc1OC(=O)Cc1csc(-c2ccoc2)n1
",4.6632,0.352899692493,2.580948498576589
"CC(C)(C)c1cc(NC(=O)NCC2CCC(C(N)=O)CC2)no1
",2.3853,0.790426659881,2.5017529597870194
"Brc1cccc(-c2c[nH]c(C[NH+]3C[C@H]4CC[C@@H]3C4)n2)c1
",2.4064,0.888738002685,5.555843674534303
"C=CCCC[C@@]1(C(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1
",2.1099,0.577565933377,3.4606881748680127
"Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCC[NH+]1CCOc1ccccc1F
",1.7630400000000002,0.657230340709,3.956008650185451
"Cc1cc(CN(C)c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)no1
",1.85852,0.680577287993,2.7889859268199886
"CCOc1ccccc1NC(=O)[C@@H](C)c1ccc(Br)s1
",4.6515,0.8111270399699999,2.562951283893213
"O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc12)[NH+]1CCN(c2cccc(Cl)c2)CC1
",1.6708,0.701417045906,3.9787696920980387
"C[C@@H]1CC(=O)[C@@]2(C)[C@H]3CS[C@H]4CCCC[C@]4(C)C3=CC[C@H]12
",4.8598,0.5686445002430001,4.9159598114297465
"CC(C)n1nccc1NC(=O)C[NH+]1CCCC[C@@H]1Cn1cccn1
",0.7366,0.8340763747859999,4.465777952665404
"Cc1ccc(C(C)C)c(OCCn2c(C[NH+]3CCOCC3)nc3ccccc32)c1
",2.96222,0.663457907253,3.2546110753673787
"COc1ccc(Br)cc1N[C@H](C)C(=O)NC(=O)NC(C)C
",2.4923,0.754937249013,2.555194218824056
"Cc1c(C(=O)Nc2cc(C(C)(C)C)nn2C)nnn1-c1ccccc1
",2.85902,0.790489125391,2.335992373300389
"C[C@@H](C(=O)Nc1cc(F)cc(F)c1)S(=O)(=O)c1ccc(F)cc1
",2.9048,0.861223621377,2.5071130672182544
"Cc1ccc(NC(=O)c2ccc(F)cc2Cl)c(O)c1
",3.74542,0.7989592170250001,1.7662163991458186
"COc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)cc1OC
",4.18036,0.499761749784,2.6774460062011247
"CC(C)c1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc1
",4.6739,0.394046712852,2.5561124038269245
"CC[C@](C)(NCc1nc(Cc2ccccc2)no1)c1nccs1
",3.5319,0.701830834983,3.13867797592534
"CCOC(=O)[C@](C)(Cc1ccccc1)NC(=O)c1c[nH]c2cccc(F)c12
",3.6013,0.636809483202,2.8162002878181087
"C[C@@H](NC(=O)/C=C/c1nc2ccccc2s1)c1ccc2c(c1)OCCO2
",3.9581,0.6858957215970001,2.794617985484233
"C[C@@H]([NH2+][C@H](C)c1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N1CCOCC1
",0.9478,0.629396889696,3.8488022042500223
"CC(C)(C)OC(=O)N1CC(CC(=O)N2CCCC[C@H]([NH+]3CCCC3)C2)C1
",1.3032,0.8285192819320001,4.0381479449984035
"C[C@](O)(c1ccccc1Cl)[C@@H]1CCOC2(CCC2)C1
",3.8968,0.861100761953,3.909931516624657
"CC(C)[C@@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1ccccc1
",1.9782,0.917264125449,2.768844525702578
"COc1cccc(NC(=O)C(=O)NCCc2cn3ccccc3n2)c1
",1.6403,0.6986601286149999,2.1706223900227957
"C[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Cc1ccc(NC(=O)C2CC2)cc1
",3.7572,0.880629480415,3.095550769131286
"C[C@H]1CCN(C(=O)NCCc2cccc(Cl)c2)C[C@@H]1O
",2.2948,0.900626176163,2.8336240711571232
"CN(C(=O)Cc1cccs1)c1ccc(N)cc1
",2.5358,0.844442857997,2.0955838895328647
"CCCCN(CC)C(=O)c1cnc([C@@H]2CCCO2)s1
",3.2568,0.790905045947,3.0969956041874664
"CCN(CC)C(=O)c1cn([C@H]2CCC[NH+](Cc3cccc4ncccc34)C2)nn1
",1.7283,0.697904328486,4.129837757726471
"Cc1ccccc1CCNC(=O)C[NH+](C)CC(N)=O
",-1.34628,0.601995437372,3.5555324878166576
"C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)N1CCn2c(nn(C)c2=O)C1
",0.4808,0.8968531841249999,3.621759376351012
"O=C(NC1CCN(C(=O)c2cccs2)CC1)c1cccnc1
",2.1777,0.947070250864,2.0100464341098334
"COc1cccc(C(=O)N2CCN(c3ccc(NCc4ccccc4)nn3)CC2)c1
",3.0597,0.674232311458,2.0471843474235047
"C[C@H](NC(N)=O)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
",1.1025,0.878849633198,2.677005842545162
"CC(C)c1nn(C)c2sc(C(=O)NNC(=O)Cc3ccsc3)cc12
",2.8234,0.6961622697650001,2.7198892907868033
"CC(C)[NH+]1CCC(CC(=O)N2CCC[C@@H]2c2nc3ccccc3n2C)CC1
",2.3302,0.899965292361,3.824579282507632
"CN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[C@@H]3CCCCO3)CC2)n1
",4.5282,0.650648650669,3.0566894020066298
"O=C([O-])c1ccccc1NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
",2.7156,0.7045681978899999,2.537168961929151
"Cc1cc2nc(/C(C#N)=C/c3ccc(OCC(=O)N4CCCC4)cc3)[nH]c2cc1C
",4.24512,0.623253668516,2.4712368234358646
"CCc1nc(CN2CCSC3(CCCCC3)C2)cs1
",3.9572,0.8109795299349999,3.4570547616966234
"CN(CC(=O)N1CCN(c2nccs2)CC1)c1cnccn1
",0.7181,0.841720327703,2.5355425879559874
"Nc1ccc(Cl)cc1SCCOc1ccccc1F
",4.2324,0.488950545512,2.042433558909132
"CCOC(=O)c1cn(C)cc1C(F)(F)F
",2.2206,0.718711290271,2.4922455448394185
"O=C(NC1CCCCCC1)[C@@H]1CSc2nccc(=O)n2C1
",1.8042,0.6730163595119999,3.1648490873162185
"CCc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1
",4.5511,0.433462323719,2.3111693907242654
"COc1ccc(CC[C@H](C)NC(=O)c2ccc3cc[nH]c3c2)cc1
",3.9276,0.6980813042,2.4101057745749284
"Cc1noc(C)c1CN(C)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",0.03934,0.858772823478,4.051718609822748
"COc1cccc(C(=O)N2CCOC[C@H]2c2ccc(C)o2)c1F
",2.94942,0.864553618393,2.9229346782127177
"COc1ccccc1NC(=O)CCc1ccccc1N
",2.8487,0.815117396516,1.645574904703178
"O=C(Nc1cccc(I)c1)c1ccc(CO)cc1
",3.0358,0.824541109711,1.6731041137747198
"Cn1ccnc1[C@@H](NC(=O)NCCSc1ccccc1)c1ccc(Cl)cc1
",4.2544,0.441368217207,2.668780512047322
"Cc1ccc(C)c(NC(=O)N2CCC(c3nnc(C[NH+](C)C)n3C)CC2)c1
",1.48794,0.864015614621,3.0648065772226367
"C[C@@H](C(=O)Nc1ncccn1)[NH+]1CCC(c2ccc(O)cc2)CC1
",0.9717,0.7930476648579999,3.8235552729026887
"COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)c2ccccc12
",4.81562,0.376012540162,2.2828230754832326
"Cc1ccc(-c2cc(C(=O)Nc3ccc(CS(N)(=O)=O)cc3)on2)cc1
",2.69082,0.712243636485,2.1185468761865245
"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)CCSc2ccccc2F)C1
",2.8168,0.581579230652,3.2569220175678275
"N#Cc1ccc(C(F)(F)F)nc1NCCC[NH2+]C1CC1
",1.49988,0.785992374546,3.600941249936892
"O=C(COCc1ccccc1Cl)N1CCN(c2ncccn2)CC1
",1.9954,0.832661743345,2.0905593973966106
"Cc1cc(NC(=O)C(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c2ncccc2c1
",0.80762,0.710891983257,4.4031365543793015
"CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2s1
",3.4592,0.453301747105,2.3785068150976425
"COc1ccc(N2CCN(CC(=O)N3c4ccc(F)cc4CC[C@H]3C)C2=O)cc1OC
",3.4528,0.717799017337,2.8946216286331605
"CC[C@H]1CN(Cc2ccccc2)[C@H](CC)CN1C(=O)[C@@H](C)S(C)(=O)=O
",2.3211,0.776324346654,3.4510358848026903
"C[C@H]1CN(C(=O)NCCCn2cnc3ccccc32)C[C@@H](c2ccccc2)O1
",3.5980000000000003,0.6730383041760001,3.0270334095465485
"Cc1cccc(C)c1OCC(=O)NNC(=O)Nc1cccc(Cl)c1
",3.18854,0.732130532245,1.9713104159303168
"CCC(CC)[NH+](CC(C)C)C[C@H]1Cc2ccccc2CN1
",2.4304,0.7878988895119999,4.40708009046122
"CN1CCC[C@H]1C[NH+](C)[C@@H]1CC(C)(C)CC[C@H]1O
",0.5349,0.785256474443,4.895742810331583
"C/C=C/CSCc1cccc(C(=O)NC)c1
",2.8555,0.6232165873759999,2.3285915522714085
"Cc1cc(Br)cnc1NC[C@H]1CCCC[C@H]1[NH3+]
",2.36512,0.900731366662,3.848296972990859
"C[C@H]([NH2+]CCC(=O)N1CCCC1)[C@H]1CCC[NH+](C)C1
",-1.1245,0.686458496645,5.2342268802350285
"CCN[C@@H](CC[NH+]1CCC(C)(C)C1)c1ccc(F)cc1
",2.1812,0.8183533839079999,4.242450444783499
"C=C1c2ccccc2C(=O)N1CC(=O)Oc1ccc(C)cc1C(=O)NCC(C)C
",3.41292,0.591579533207,2.3127310753673798
"O=C(NCc1nc2ccccc2s1)NCc1nnc2n1CCCC2
",2.2235,0.7632786170270001,2.402550463795004
"O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCO
",-0.2142,0.51976278153,4.27500892804585
"CCOc1ccc(N2C(=O)/C(=C\c3ccc(N4CCCCCC4)cc3)C(=O)NC2=S)cc1
",4.297,0.401794708563,2.3030007056066393
"CC[C@@H](C)NC(=O)Nc1ccc(-c2noc(-c3cccc(C)c3)n2)cc1
",4.63202,0.6716514206890001,2.4403936830441424
"CCC[C@@H]1C[C@H]1NC(=O)N(Cc1ccc(OC)cc1)C1CC1
",3.5578,0.8164215817399999,2.9887443500740307
"COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314
",0.4113,0.841486168883,6.102943970775539
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC[C@@H]1CCCO1
",2.18772,0.7809965814040001,2.422734914899109
"Cc1ncsc1CN1C(=O)[C@@H]2CCCN2C(=O)[C@H]1C(C)C
",1.80932,0.8615378661399999,3.5256531561448057
"CCc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCO5)ccc3n2n1
",1.1567,0.563574403617,2.8091539325102364
"C[C@H](C[NH2+][C@@H]1CCCc2sccc21)[S@](C)=O
",1.4559,0.88006502388,4.954800771033202
"CCn1nc(C)c(NC(=O)N[C@@H](c2nnc3n2CCC3)C(C)C)c1C
",2.57634,0.869326378999,3.124536246895332
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)Cc2coc3ccc(Cl)cc23)cc1
",5.2206,0.5261956177179999,2.7500627185777
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CCO
",-1.5911,0.593081377004,4.717457311488799
"COC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccccc2)nc2ccccc12
",2.4094,0.732188971955,2.9185204575370385
"CN(C)C(=O)C[NH+](C)CCc1ccc2c(c1)CCO2
",-0.2331,0.822632533865,3.8340382263451813
"C[NH2+][C@H]1CCN(c2cc(Cl)c(OC)cc2OC)[C@@H](C)[C@H]1C
",2.1537,0.928657883668,4.210380126643357
"Cc1cc(F)ccc1C[NH2+][C@H](C)[C@H](C)CO
",1.21442,0.787249175837,4.045908853081818
"O=Cc1c(-c2ccccn2)nc2sccn12
",2.2703,0.634470803366,2.608336036723127
"CCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)CC
",4.2054,0.7926102195379999,4.205174121323226
"C[C@H]1C[C@H]1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
",0.1551,0.849116657084,3.829052450304765
"CC#CC[N+](C)(C)CCCCCC
",2.6664,0.33514898721700004,3.1004582115472883
"Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(Br)cc2)c1C
",4.47194,0.846852638079,2.1640344897600152
"CCCOCC(=O)NCc1cc2n(n1)CCC[NH+](C1CCCCC1)C2
",1.0472,0.7334091568790001,4.146896772849426
"Cc1ccc(N2C(=N)S/C(=C\c3cc(Cl)ccc3O)C2=O)cc1
",4.40969,0.7591007675939999,2.3500650133584493
"C[C@H](c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2
",3.3828,0.853398462735,2.6475033511830386
"CC[C@@H](NC(=O)c1ccc(-c2ccccc2)nc1C)c1c(C)nn(C)c1C
",4.28846,0.706258063117,2.7552314942958422
"O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
",1.0407,0.736112641954,2.7703913809355183
"C[C@@H]1CCC[C@@H](NC(=O)[C@@H](C)[NH+]2CCCN(CC(F)F)CC2)[C@@H]1C
",1.1715,0.7939514437909999,4.859103066758978
"CCNc1nnc(S(=O)(=O)[C@H](C)C(=O)N(CC)c2ccccc2)s1
",2.1852,0.807713749537,3.102900909874412
"C[C@@H](O)C[C@@H](C)CNC(=O)c1cccc(-c2ccoc2)c1
",3.0834,0.8474336774619999,3.0129343277493565
"Cc1c(NC(=O)C(=O)N(C)Cc2ccc(N(C)C)cc2)cccc1[N+](=O)[O-]
",2.56632,0.494620117766,2.263626488708411
"CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3ccccc3)cc21
",1.3392,0.821183139228,2.111751111085283
"COCCCNC(=O)[C@H](C)n1nc(-c2ccco2)cc(N)c1=O
",0.7992,0.741582595222,2.9246743342778068
"CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(SC)nc2)C1
",2.2188,0.632020190553,2.6361127930464434
"CC[C@H](C)NC(=O)CC[NH2+]Cc1cc(Br)cs1
",1.8788,0.745199762081,3.959741829519325
"CCOC(=O)[C@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@@H]12
",2.8426,0.6522059729940001,3.4729884186965685
"O=C(/C=C/c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",4.1158,0.7058050603039999,2.243035476008062
"COCC[C@H](C)C(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1
",3.53066,0.751936479816,3.3818764701116164
"COc1ccc(C(=O)N[C@H](C)c2cccc(C#N)c2)c(OC)c1OC
",3.07508,0.8633983065719999,2.503785076326769
"CC(C)n1c([C@@H]2CCCN(C(=O)c3cccc(N(C)C)c3)C2)nn(C)c1=O
",2.2485,0.828846657707,3.031559386187732
"O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1c(Cl)cccc1Cl)C1=C(O)N=N[C@H]1N2
",5.704,0.625825008245,4.3066017634244576
"Cc1cncc(NC(=O)C(=O)N2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)c1
",2.8769400000000003,0.679752510359,2.9472402215685687
"c1ccc(-c2csc(Sc3ncccn3)n2)cc1
",3.7513,0.660204553394,2.140720554197044
"O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(-n2ccnc2)cc1
",3.7069,0.572302034587,2.210477884914944
"CN(C(=O)[C@H]1C[C@H]2CC[C@@H]1O2)C1CCOCC1
",1.1913,0.735288306268,4.455050033981854
"CN(C)C(=O)c1cn(C2C[NH2+]C2)nn1
",-1.902,0.6376770601,3.803410950064608
"C#CCNc1nc2ccc(Cl)cn2n1
",1.4278,0.764081852978,2.9144598164613686
"Cc1ccnc(NC(=O)C2=Cc3ccccc3OC2)c1
",2.80452,0.903159204117,2.2753171216513848
"C[C@H]1CN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C[C@H](C)O1
",1.5665,0.884147232282,2.7401422042500223
"CC1(C)NC(=O)N(CC[NH+]2CCC[C@@H]2c2cccc(Cl)c2)C1=O
",1.3902,0.82506764772,4.33846054873952
"C[C@@H]1C/C(=N\NC(=O)C(N)=O)CC(C)(C)C1
",0.7901,0.5188231723510001,3.3260108869270315
"O=C(Nc1ccccc1OCC(F)(F)F)c1c[nH]c2cccc(F)c12
",4.5004,0.649842353032,2.232248159253565
"CC[C@@H]1N=N/C(=N/C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)S1
",2.3048,0.7890956266660001,4.8519475276550965
"COc1cccc([C@H](CO)Nc2ccc3nnc(C(F)(F)F)n3n2)c1
",2.2972,0.7334488061409999,3.0011626587443523
"CCC[C@H]1CCc2ccccc2N1C(=O)CN(C)C(=O)COC
",2.2393,0.810046316806,2.843351978508576
"CC[C@H](NC(=O)N1CC[NH+](CC2CC2)CC1)c1cccc([N+](=O)[O-])c1
",1.366,0.608874105425,3.90471518621688
"CC[C@@H](C)[C@H]([NH2+]C)[C@@H]1CCOC2(CCC2)C1
",1.9436,0.783164649467,5.130679366428085
"Cc1ccc(OC(=O)c2cc(S(=O)(=O)N(C)C)cs2)cc1C
",2.8344400000000003,0.630184841776,2.264146825244124
"C[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccsc1
",3.3917,0.618735675436,2.869671043490729
"Cc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
",4.06562,0.384147991086,2.419975754903394
"Cc1ccccc1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1
",2.63962,0.903798416067,2.0697857451664903
"O=C(C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)N1CCCC1
",0.2608,0.447650025642,2.4253651569311945
"CN(C)C(=O)C[NH+]1CCC(NC(=O)N2CCOc3ccccc3C2)CC1
",-0.2739,0.805569705275,3.4461779302121016
"COc1ccc(C2=C[C@@H](C(=O)N/N=C/c3ccc(C)cc3)N=N2)cc1
",3.32922,0.660314585835,3.1116216147883096
"Cc1cc(C(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)[nH]n1
",2.65742,0.9013600332,3.2017835013414864
"C[C@H]1CN(C(C)(C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1
",1.7609,0.608307223411,3.1975417450077717
"CC(=O)Nc1ccc(F)c(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1
",3.78,0.8049818081569999,2.242978998275268
"CCc1noc(CC)c1CC(=O)N[C@H](C)c1cccc(N2CCOC2=O)c1
",3.1759,0.79638195219,3.151246239235112
"O=C1CCC2=C1[C@H](c1ccccc1)Nc1ccccc1N2
",3.8823,0.803167959375,2.6771801901108336
"Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",0.23112,0.690863476887,3.7869591725758127
"CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1
",2.6354,0.6176523831149999,2.2200729406071105
"COC[C@H](Cl)CN(C)Cc1cc(F)cc(Br)c1
",3.2738,0.732280335229,2.996738883529145
"Cc1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)cc1
",2.24472,0.919989397573,1.8846991813625813
"CN(C)C(=O)CN(C)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
",1.2698,0.883167397757,2.0611435163379515
"CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
",4.8075,0.601494167105,1.8048903099985945
"O=C(c1cnccn1)N1CCc2c(c(CO)nn2Cc2ccccc2)C1
",1.4122,0.777888084228,2.492037991487951
"CC(=O)Cc1nsc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1
",3.1191,0.851196852944,2.5389112015452633
"COc1ccc(CCC(=O)Nc2nccs2)cc1
",2.7230000000000003,0.896633547225,1.7561015206664707
"CCc1c(N)cnn1[C@@]1(C)CCS(=O)(=O)C1
",0.5614,0.83888427374,3.768605034639784
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",0.7339,0.6800511068790001,3.978067864672029
"CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1
",4.7771,0.585746320684,3.3238511720077764
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",1.6764400000000002,0.6891124122110001,3.1653562572585154
"O[C@H]1CCCC[C@H]1CCC[NH2+][C@H](c1ccccc1)C1CC1
",3.0324,0.735287857705,4.0648111746290185
"O=C(NCc1cnn2ccccc12)c1cccc(-n2cnnn2)c1
",1.24,0.618296076814,2.3932130856801592
"O=c1[nH]c(CS(=O)(=O)c2ccccc2)nc2c1cnn2Cc1ccccc1
",2.1418,0.574062354283,2.338795784323228
"C[C@@](O)(CO)C[NH2+]Cc1cc(F)c([O-])c(F)c1
",-1.1549,0.646986284762,4.775065037375299
"CC(C)(C)OC(=O)N1CCN(Cc2nc(C(C)(C)C)n[nH]2)CC1
",2.1549,0.905604266301,2.536190889599144
"CC[C@H](C)NC(=O)NC[C@H](C)[NH+]1CCC(C)CC1
",0.7874,0.679890544316,4.491718011019766
"CN1C=C(C(=O)Nc2ccc(Cl)cc2Cl)C2=NC(=O)N(Cc3ccccc3)C(=O)[C@@H]21
",3.7332,0.758677647401,3.2331924882729335
"CC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2F)c1
",3.4825,0.855071752206,1.8188719605131425
"Cc1n[nH]c([C@@H]2CN([C@@H](C)C(=O)Nc3cc(C)on3)CCO2)n1
",0.81004,0.871423650352,3.6855644688578635
"Cc1nn(CC(=O)c2ccc(N3CCCC3=O)cc2)c(=O)c(C#N)c1C
",1.7415200000000002,0.788649673,2.360762181771353
"Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCCCC3)c(C)n2n1
",3.66166,0.680008482044,2.3383433138934318
"CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2ccc(Cl)c(Cl)c2)C1
",3.7611,0.8944285830709999,3.0104478997635766
"O=C(c1coc(COc2cccc(C(F)(F)F)c2)n1)N1CCCC[C@@H]1CO
",3.2594,0.842468432471,2.8730296400448303
"CC1(C[NH2+]Cc2ccccc2N)COC1
",0.3687,0.716344110211,3.6067924594632568
"Cc1ccsc1[C@H](Br)Cc1ccncc1
",4.13022,0.7418387043019999,2.8778572988467097
"CC(C)NC(=O)CN(C)C(=O)Cn1c(=O)[nH]c2ccccc21
",0.3126,0.8525649396989999,2.2136195110329098
"O=C(COc1ccc2c(c1)CCC2)NCCc1cccs1
",2.9745,0.881838273191,2.0044188065363895
"C[C@@H](CCc1ccccc1F)C(=O)Nc1cnn(-c2ncccn2)c1
",3.0088,0.741260228429,2.8412927686344642
"CC[NH+](Cc1cnn(C)c1)Cc1ncoc1C(C)C
",1.1365,0.860770361855,4.553236194414847
"Cc1ccc(CN([C@H]2CCc3ccccc32)S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1
",5.10942,0.479108335978,2.7181094380676503
"CC(=O)NCc1ccc(C(=O)Oc2ccc(Cl)c(C)c2)s1
",3.56522,0.674313855107,2.1490104639334966
"CCOCc1ccccc1CNC(=O)N1C[C@H](C)C[C@@H](C)C1
",3.4106,0.887200795094,2.8603547719102598
"C[C@@H](OCC(F)(F)F)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.5527,0.773370725748,2.6751549609853513
"CCC[C@H]1[C@H](C)CCCN1C(=O)CCc1ncc(-c2ccccc2)o1
",4.7014,0.7315093674300001,3.101240281173098
"C[NH+](CC(C)(C)C[NH3+])C1CCC1
",-0.6783,0.587748048628,5.559390041756476
"O=C1/C(=C\c2ccc3c(c2)OCO3)N=C(c2ccccc2Br)N1c1nccs1
",4.4688,0.524581388893,2.7207067941936187
"CCc1nc2c(=O)n(CC(=O)NCc3ccco3)nc(C)c2s1
",1.63322,0.7733587250409999,2.5892796546306394
"CCCN1C(=O)c2ccc(Cl)cc2N[C@H]1c1cc2ccccc2[nH]c1=O
",4.158,0.701914858794,2.9166864065368654
"CCCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(F)c(NC(=O)OC)c1
",4.3197800000000015,0.7431930302230001,2.1919093198105912
"CCOC(=O)c1ccc(NC(=O)C2CC[NH+](Cc3nc4ccc(C)cc4[nH]3)CC2)cc1
",2.48162,0.533308604539,3.110689874734636
"CCCOc1ccccc1NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",2.6047,0.816634124375,3.2124730500440113
"COCCN1C[C@H]2CC[C@@H]1C[NH+](Cc1cc(=O)c3ccccc3[nH]1)C2
",0.6536,0.854210737243,5.0794436042552285
"CC(C)(C)NC(=O)c1cccc(NC(=O)C[NH2+]C(C)(C)C)c1
",1.5153,0.7961882045730001,2.8425726940567824
"C/C=C/C[C@@H](C(=O)[O-])c1cccc(Cl)c1
",2.1397,0.736801886727,3.3206703360647385
"Cc1ccc(-c2ncco2)cc1NC(=O)CCN1CCOC1=O
",2.43082,0.915588271716,2.4532985142325754
"c1ccc(-c2nnc([C@@H]3CCCN(Cc4ccncc4)C3)o2)nc1
",2.9062,0.72964891311,2.762689721063221
"Cc1ccc2c(c1C)[C@@H](N[C@@H]1CCCN(c3ccn(C)n3)C1=O)CCO2
",2.64574,0.917332490863,3.651631892048473
"COc1ccc(C(=O)N2C[C@@H](C[NH+]3CCCC3)C[C@@H](CO)C2)cc1
",0.4445,0.839641295255,4.053866915876108
"C[NH2+][C@H](c1cccs1)C(C)(C)N1CCOCC1
",1.0932,0.884096917582,3.93390426814453
"CN(Cc1ccccc1)C(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12
",3.7846,0.58088847432,3.0636810127360423
"CC#CC[C@@H]([NH2+]CCC)C1(N(C)C)CCCCCC1
",2.3964,0.577521485666,4.4740623192334255
"Cc1c(-c2ccnc(N3c4ccccc4C[C@H]3C)n2)nnc2nc(-c3ccco3)nn12
",3.62742,0.433202978296,3.3334018717322387
"O=C(COc1cccc2c1CCC2=O)NC1CC1
",1.4729,0.882254798843,2.0640516250869383
"CC[C@H](CO)NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
",2.0733,0.640047257914,2.7441377309666364
"COc1c(Cl)cc(Cl)cc1/C=N/NC(N)=S
",2.1691,0.50680740783,2.4123262928796394
"Cc1c(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
",3.4568,0.395781908949,2.490102577222638
"Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2ccc(Br)o2)C1
",4.36872,0.773490463012,3.092059229965784
"CC(C)N(C)C(=O)C1CCN(C(=O)N[C@@H]2CC[NH+](CC3CCCC3)C2)CC1
",1.1222,0.761921792194,4.17655640359561
"COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1
",2.8805,0.475324267852,2.9752850592455182
"O=C(Nc1cccs1)N1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1
",4.6476,0.6837357661489999,2.863237210992075
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)N[C@@H]1C=C[C@H](CO)C1
",1.3434,0.688503395595,4.334856640498703
"CC(C)[C@H]1C(=O)NCCN1Cc1c(F)cccc1Br
",2.5446,0.922627464494,2.9877682866332265
"Cn1cccc1[C@H](CNC(=O)C1CCCCC1)[NH+]1CCc2ccccc2C1
",2.4039,0.838179164445,4.0336161509435335
"Cc1ccccc1OCCN(C)C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1
",1.09902,0.759204644489,3.858518381869805
"COc1ccc(CN(CC(F)(F)F)C(=O)c2cccc(S(C)(=O)=O)c2)cc1
",3.3034,0.732176997317,2.090119007148875
"NC(=O)[C@@H](CNC(=O)Cn1ccccc1=O)Cc1ccc(F)cc1
",0.4478,0.787191714394,2.5958072870792956
"Cc1ccc(-c2nnc(SCCCCN3C(=O)c4ccccc4C3=O)o2)cc1
",4.21352,0.326393632191,2.185663954919072
"C[C@H]([NH2+][C@@H]1CC(C)(C)OC1(C)C)C(=O)N1CCCCC1
",1.2969,0.858015211397,4.253437532695585
"Cc1ccc(Cn2c([C@H](C)NC(=O)Cc3ccccc3)nc3ccccc32)cc1
",4.81292,0.496410663322,2.339916344088934
"C[C@@H]([NH2+][C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc(F)cn1
",1.6506,0.941026070169,3.811214325260135
"NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12
",2.8618,0.660144919468,2.238977566386737
"COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)c1
",3.6806,0.540055681885,2.821565515780497
"CC[NH+]1CCC[C@H]([C@@H](C)Nc2nccs2)C1
",1.2583,0.839243157024,4.969642911501431
"Cc1oc(-c2cccs2)nc1CSCCOc1ccccc1
",5.02372,0.545705624892,2.2368166116246258
"Cc1cc(N2CCCC[C@@H]2C)n2nc(-c3ccccc3C)nc2n1
",3.78694,0.698685283617,2.937124503671919
"O=C(NCc1ccccc1)c1cccc2c1N[C@@H](c1ccccc1Cl)[C@@H]1CC=C[C@H]21
",6.0965,0.503543350618,3.21723279695453
"CCCN[C@]1(C(N)=O)CCC[C@@H]([NH+](CC)CC)C1
",0.0774,0.620401141814,4.6785987017576005
"O=C([O-])[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1
",0.1998,0.857511241828,4.367678306606068
"C#CCOC(=O)c1cccc(OCC(F)F)n1
",1.5155,0.584388196674,2.779510117028771
"COC(=O)C[C@@H](C)S[C@H]1CCN(c2c(F)cccc2F)C1=O
",2.7549,0.775253884111,3.5049643252601355
"COc1cccc([C@H](CO)NC(=O)Cc2csc(C(C)(C)C)n2)c1
",2.8415,0.8360135020280001,2.792606504280005
"COC(=O)C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1C)c1cccs1
",2.5109,0.7935557705419999,2.851221888895392
"Clc1ccc(CC[NH2+][C@H]2C[C@H]3CC[C@@H]2C3)cn1
",2.0295,0.819652612716,5.1285913840603445
"Cc1ccc(NC(=O)COC(=O)c2ccnc3ccccc23)c(Cl)c1
",3.99212,0.693862508289,1.8842412686793504
"COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1
",2.4144,0.47981965485,2.331805718923041
"Cc1c(CNC(=O)Nc2cccc(N3CCCCCC3)c2)cnn1C
",3.43062,0.876929287881,2.1298954669458734
"Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1OC[C@H]1CCCO1
",4.33282,0.6943892481659999,2.4552642526907107
"CCc1ccc2c(C[NH2+][C@@H](C)C(C)(C)C)cc(=O)oc2c1
",2.8534,0.872967337972,3.6316762460073977
"Cc1noc(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1
",2.64162,0.896253874514,3.251475508658727
"CCCn1c(C)cc(C(=O)C[NH+](C)C2CCOCC2)c1C
",1.39134,0.813212773539,3.9278005375053735
"C/C=C/C=C/C=C/C(=O)O[C@H]1C=C(C=O)[C@](O)(C(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@@H]12
",2.0392,0.317612710188,5.0039298979391456
"O=c1c2ccccc2cnn1C[C@H](O)COCc1cccs1
",2.0357,0.759240592711,2.774224745413808
"C[C@@]1(n2nc(N)cc2C(F)(F)F)CCS(=O)(=O)C1
",1.0178,0.845920183415,3.9131011483024354
"COc1cccc([C@@H](c2sc3nc(C)nn3c2[O-])[NH+]2CCN(C)CC2)c1
",0.10112,0.721396692127,4.393777258927717
"Cc1cnc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)[O-])s1
",1.19232,0.918453411208,4.359927401867865
"C=CCN1C(=O)c2ccc(C(=O)OCC(=O)C(C#N)=C3Nc4ccccc4N3)cc2C1=O
",2.46728,0.235907120168,2.7584032808574754
"Cc1nnc(SCC(=O)NC2CCC(C)CC2)s1
",2.63352,0.861259901789,2.2464651997475715
"C[C@@H](NC(=O)c1ccnc(OC2CCC2)c1)c1nc2ccccc2[nH]1
",3.3802,0.733866604868,2.7466389224806167
"CCSCC[C@@H](C)N(C)C(=O)NCc1cnn(C)c1
",2.0932,0.783310870658,3.1830043813077804
"Cc1ccc(-c2nc(C[NH+]3CCc4nn(C)c(=O)cc4C3)no2)cc1
",0.27992,0.759674648006,4.004840845557538
"Cc1ccc(NC(=O)C(=O)N/N=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)cc1
",2.43932,0.404178066695,2.191889894960685
"Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1c(O)cc(F)cc1F
",2.70352,0.8595499051200001,2.188993038761099
"CCC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)nn2)C1
",0.0705,0.83290982009,2.7742534816954105
"C[NH+]1[C@H]2CC[C@@H]1CN(S(=O)(=O)CCC1CC1)CC2
",-0.1323,0.799425031723,5.493350689750163
"COc1ccccc1-n1nnnc1SCC(C)=O
",1.352,0.7674946360989999,2.090337597937616
"CN=[S@](=O)(C[C@]1(O)CCC[C@]12C=CCO2)c1ccccc1
",2.3835,0.872790898055,4.728045910113321
"CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1ccc(C)cc12
",3.22922,0.72573995258,3.5872282126702637
"COC[C@@H](O)CN(C)c1ccc(S(N)(=O)=O)c(N)c1
",-0.6403,0.624880623919,3.0052237067515684
"Cc1nc(CN2CCN(CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cs1
",1.20492,0.825015557307,3.0417174372217683
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)[C@@H](Br)C2=O
",3.9231,0.777717150922,4.2312650564078504
"Cn1ncc2c(=O)n(CCC(=O)OCc3cc4ccccc4o3)cnc21
",2.0097,0.512837993174,2.468612874079046
"CC(=O)NC[C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
",2.2422,0.893232463231,2.5862752831934017
"CC(C)C[NH2+]C[C@H]1C[C@@H]1c1ccc(CC(C)C)cc1
",3.208,0.763389979906,3.881082146721263
"C[NH+](CC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O)Cc1ccncc1
",0.3458,0.802605990459,4.966619874946921
"CNc1nc(CNc2cc(C)[nH+]c3ccc(F)cc23)cs1
",3.21172,0.766081968339,3.468519005047555
"CC1(C)CCC([NH+]2CCn3c(nnc3-c3ccccc3)C2)CC1
",2.3124,0.92496403229,4.017286701528095
"C[C@H](CNC(=O)c1cscn1)Oc1ccccc1F
",2.4795,0.914317095475,2.7109879118797733
"Cc1ccc(-c2cnc(CCC(=O)O[C@@H](C#N)C3CC3)o2)cc1
",3.428,0.748216686676,3.0129069859050284
"C[C@@H]1Oc2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cccc2[C@@H]1C
",2.2654,0.8384214967229999,2.997966022350424
"C[C@H](Sc1nnc(C(C)(C)C)n1N)C(=O)NCc1ccccc1
",2.0864,0.648929507054,2.6433637230140725
"O=c1c2[nH]c3ccccc3c2ncn1CCc1ccc(O)cc1
",2.8261,0.607049433902,2.144042413616773
"C[C@H](NC(=O)c1ccccc1)C(=O)N(C)CCOc1ccccc1
",2.3423,0.850433706011,2.216046734637884
"C[NH2+][C@H]1[C@@H](S(=O)(=O)c2cc(F)ccc2F)CCC1(C)C
",1.4889,0.928584067962,4.174839274350157
"CC[C@H](C)C[NH2+]C[C@H](O)c1cnn(C)c1
",0.063,0.719838246084,4.550899133781611
"CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1ccc(F)c(Cl)c1
",3.4254,0.596151996677,2.83647285334426
"Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCNc1ccccc1
",1.0965200000000002,0.590692183925,2.5689745297844446
"CC[C@H]1CN(C(=O)NCCNC(C)=O)CC[C@@H]1c1ccccc1
",2.3478,0.819836241978,2.9087057706330115
"CC[C@H](CSC)N(C)c1snc(Cl)c1C#N
",3.24598,0.8137871561669999,4.086808970239067
"Cn1cc[nH+]c1NCCOCC(=O)[O-]
",-1.9824,0.571595673046,4.645246266165511
"COc1ccccc1-n1nnnc1SCC(=O)NCc1ccco1
",1.6724,0.656173301708,2.1515734633306782
"COCCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)Nc1ccc(F)cc1F)CC(O)=N2
",1.1752,0.710799142024,3.3786324937039005
"CCN(C(=O)CCc1nc(C)no1)c1ccccc1
",2.3637200000000003,0.827365268319,2.121033558909133
"COc1ccc(CN2C[C@H](C(=O)NC3CCC(O)CC3)CC2=O)cc1
",1.4634,0.8545010036030001,2.5717306884611144
"COC(=O)[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccc(-c2ccccc2)cc1
",4.0923,0.5023074190119999,2.7168997701480877
"Cc1ccc(C)n1NCc1nc2ccsc2c(=O)[nH]1
",2.14664,0.771653310688,3.0035309948065687
"CSc1ccccc1C(=O)N[C@H](/C(N)=N/O)C1CC1
",1.6633,0.253475006869,2.850704677165772
"CC(C)(C)CCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccn1
",2.6287,0.846514437974,2.6274276996624235
"Cc1ccccc1Cc1noc(C[NH+]2CCC[C@H](CS(N)(=O)=O)C2)n1
",0.05222,0.7738218750679999,4.323547621368114
"O=C(Nc1nc2c(s1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2)c1ccccn1
",3.2569,0.517006376416,2.3125699378250553
"CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)[O-]
",1.2769,0.659431798198,4.386457033732029
"CN(C)c1ccc(N)c(OCCc2ccsc2)c1
",3.0178,0.8327467810760001,2.26435117259825
"COCC(=O)N1CC[C@]2(O)CCN(C(=O)c3ccc(OC)o3)C[C@@H]2C1
",0.3601,0.859907041126,3.5597419844698006
"CN1C(=O)N(CC(=O)[O-])C(=O)C12CCCCC2
",-0.6668,0.6244883459939999,3.4552331979104167
"Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1
",4.93914,0.422292106722,2.3519906526084484
"CC[NH+]1CCN(c2ccc(CNC(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)cc2F)CC1
",-0.5847,0.544283620863,4.763814773690279
"CC(C)C(=O)NCCNC(=O)c1csc(-c2cnccn2)n1
",1.1021,0.7874732283329999,2.376094076789734
"O=C(/C=C/c1ccc(Cl)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",4.5932,0.6702984492399999,2.610117847665021
"C[NH2+]Cc1cc(-c2ccc(Cl)cc2F)ccc1F
",2.9784,0.8726810079639999,2.844205887530377
"COc1ccc(C)cc1[C@@H](C)NC(=O)CSc1nnnn1C
",1.49662,0.8198622126180001,2.5880763650544125
"CCC1=NCC(=O)Nc2ccc(Cl)cc21
",2.4912,0.778701371718,2.713484767155567
"COc1ccc([C@H]2CC(=O)Nc3c2c(-c2ccc(Cl)cc2)nn3-c2ccccc2)c(OC)c1
",5.684,0.407469474417,2.9397705130786123
"COc1cc(NC(=O)COc2coc(C)cc2=O)ccc1-n1nc(C)cc1C
",2.77686,0.69909357308,2.4552436393372195
"Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1ccc2c(c1)CCC2
",4.6005400000000005,0.345606069698,2.475397339103644
"C[C@H](c1ccccc1)N(C)C(=O)Cc1ccc2ccccc2c1
",4.6019,0.6589505940529999,2.221540745991096
"CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1
",1.1434,0.846227037387,2.642935724851116
"O=C([C@H]1CCCC[NH+]1Cc1sccc1Br)N1CCOCC1
",1.3068,0.8756359875599999,4.3975010449998715
"C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)[NH+]1CCC2(CC1)OCCO2
",0.5862,0.8268525465600001,5.19216011336915
"Cc1cc(C)c(NC(=O)NCc2ccc(N3CCOCC3)cc2)c(C)c1
",3.77016,0.853633129175,1.9950467451809184
"NC(=O)c1cncc(Oc2ccc(Br)c(C=O)c2)n1
",1.9428,0.873037000075,2.576590888372122
"CCOc1ccc(CCC2CCN(c3nccn(CC)c3=O)CC2)cc1
",3.5111,0.745092867738,2.2383162586944305
"COc1ccc(NC(=O)[C@@H](C)Sc2nnnn2-c2ccc(C)cc2)cc1
",3.09862,0.664098446909,2.3754758036262618
"Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccccc1-c1ncc[nH]1
",3.42392,0.6991362108050001,2.564144342451556
"O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)Nc1cccnc1
",2.6708,0.813872386094,2.174453498620082
"CCC[C@@](O)(c1ccccc1)[C@]1(C[NH3+])CC[C@H](C)C1
",2.7226,0.837817023575,4.21291314051563
"C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+]C1CCN(S(C)(=O)=O)CC1
",-1.1317,0.7104187317560001,5.245406488739542
"O=C(Cc1cnc(-n2cccc2)s1)Nc1cccc(Cl)c1
",3.7684,0.772414264182,2.297743242121955
"O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(-n2cccn2)cc1
",2.6542,0.7586433893369999,2.1187456837956433
"COCCc1nsc(NC[C@H]2CCC[NH+](C)C2)n1
",0.0636,0.789490322519,4.660095447319732
"N#Cc1c(NC(=O)CSCC[NH+]2CCCCCC2)sc2c1CCCC2
",2.62918,0.7459716160459999,3.613059455354725
"COc1cccc(-c2noc3c2C[NH2+]CC3)c1
",0.9697,0.849622566061,3.3817478126097877
"CC(C)(CCS(C)(=O)=O)NS(=O)(=O)CC1CCC1
",0.9192,0.768807557735,2.8282956935504444
"Cc1cc(C)cc(Nc2ncnc(NCC[NH+]3CCCCC3)c2N)c1
",1.89994,0.6492158767239999,3.5255723900227967
"Cn1c(=O)c(=O)n(CCC(=O)NCc2cccc(F)c2)c2ccccc21
",1.5458,0.7124748563500001,2.078305780296116
"COC(=O)NCCC(=O)N[C@@H](C)C(C)(C)C
",1.2833,0.773018721072,2.6840860678436744
"C[C@H]1CN(C(=O)c2cc(F)ccc2[N-]S(C)(=O)=O)C[C@H](C)S1
",2.7565,0.839975218502,4.17729229136183
"Cn1c(Cl)cnc1C[S@@](=O)Cc1ccc(-n2cccn2)cc1
",2.7081,0.717254918249,3.2269143401940283
"CC[NH+]1CC[C@H](CNC/C(Cl)=C/Cl)C1
",0.8197,0.736207408271,5.569669778617588
"COc1ccc(C(C)C)cc1S(=O)(=O)N1CCc2ccccc21
",3.57,0.839340725361,2.0443224652815264
"C[C@H](CCO)N(Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1F
",4.2841,0.7829364221189999,2.547509009237736
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NCc1cccc([N+](=O)[O-])c1
",2.4738,0.605256096805,3.4784729297552563
"O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)Nc2ccc(Br)cc21
",2.833,0.719665456542,2.734415352784508
"Cc1ccc(-c2ccncc2)cc1NC(=O)c1c(C)c(C)nn(C)c1=O
",3.01986,0.780685978526,2.236096797155968
"CCc1ocnc1C(=O)O[C@@H](C)[C@@H]1CCOC1
",1.8188,0.75500818393,3.7669248576062415
"C#CC[C@@H](C)OC(=O)[C@@H]1COc2cc(OC)ccc2C1
",2.2013,0.625279500293,3.3388454997285533
"COc1cccc([C@H](CNC(=O)N2CCCC[C@H]2C)[NH+]2CCCC2)c1
",1.999,0.8609691402509999,4.093799896557712
"C[C@H](Nc1cccc(F)c1C(N)=S)[C@@H]1CCCO1
",2.4393,0.8232419890260001,3.2062983940652936
"NC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](c2ccco2)CC4=O)CC1
",1.5255,0.6782140418529999,3.4322255830850983
"O=C(C[C@H]1C(=O)Oc2ccccc2N1C(=O)c1ccc(F)cc1)Nc1ccccc1
",3.7889,0.514401867453,2.622819679686172
"CC(C)c1cccc2c1OCC[C@@H]2[NH2+]CC1(CO)CCOCC1
",1.9861,0.876782863383,4.0353407459910935
"O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2
",4.5178,0.625076510535,3.6354828057151765
"Cc1nsc(NCCN2CCOCC2)c1C(=O)[O-]
",-0.44088,0.8111209295849999,2.999853435041688
"CC(C)=CCC[C@@H](C)[NH2+]C[C@]1(O)CCOC1
",0.8361,0.672197514451,4.699018464400731
"C[C@@H](c1ccccn1)N(C)Cc1nnc(CC2CC[NH2+]CC2)n1-c1ccccc1
",2.3712,0.6721155100849999,3.7671766802233897
"CCOc1ccc(NC(=O)[C@@H](C)[NH2+][C@@H](C)C(C)C)cc1
",2.0202,0.806009551415,3.4658785583366107
"COc1ccc(C)cc1NC(=O)C[C@H](O)c1ccccc1
",3.06582,0.876825062006,2.1809779820946837
"CC(C)C[C@@H](NC(N)=O)C(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.3951,0.750965792149,3.1404625759485505
"C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1cccs1
",4.2489,0.466032760865,2.862434989532817
"CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccncc1
",3.0991,0.758087166142,2.7390643829356547
"NS(=O)(=O)c1ccc(CN[C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
",1.5182,0.694991855232,2.637834483459942
"CN(Cc1nnc2n1CCCCC2)C(=O)C1CCN(c2nc3ccccc3o2)CC1
",3.0207,0.653040509503,2.6433714103605688
"Cc1nn(CC(=O)O[C@H](C)c2c(F)cccc2Cl)c(C)c1[N+](=O)[O-]
",3.50504,0.4545225081,2.995348615293992
"O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1ccco1
",3.1158,0.719825909758,2.8278780162635453
"C[C@H]1CCc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)sc2C1
",4.0222,0.721471321708,3.276690528315399
"Cc1nc(CSc2ccc(N)cc2)no1
",2.25252,0.637214970891,2.2788472511831657
"Cc1n[nH]c(C)c1NC(=O)N[C@H](CO)c1ccc(Cl)cc1
",2.53504,0.698208243165,2.714622022916513
"Cc1ccc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1
",3.11332,0.815796921644,1.991728159253567
"Cc1ccccc1-c1csc(NC(=O)CNC(=O)c2cccs2)n1
",3.54852,0.7160478296230001,2.0493598942910207
"CCc1[nH]c(C(=O)NC[C@@H](O)c2ccc(F)cc2F)c(C)c1C(=O)OC
",2.41372,0.685015746293,2.9086971757676343
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(CN2C(=O)CCn3nccc32)cc1
",1.7973,0.613462139548,3.352298777356882
"O=C(Nc1cccc([N+](=O)[O-])c1)c1cnc(Cc2ccccc2)s1
",3.8944,0.545744573788,2.071070262183998
"CN/C(=[NH+]\C)SCC[C@@H]1CCC[C@H](C)C1
",1.2218,0.568872968687,4.480428482481691
"O=[N+]([O-])c1ccccc1OCCSc1nncs1
",2.6174,0.349731494686,2.364709212974164
"CC[C@H]1CCC[C@](C[NH3+])([C@H](O)c2cccc(C3CC3)c2)C1
",3.4259,0.8389513377940001,4.028056541931904
"COc1ccc([C@@H](C)NS(=O)(=O)c2ccccc2Cl)c(OC)c1
",3.3967,0.845038703676,2.3738538329041816
"CSCCCNC(=O)Nc1ccc(Br)cc1Cl
",3.9771,0.770309563536,2.0396836031171532
"CC[C@@](C)(CO)NC(=O)N1CCOCC1
",0.1892,0.725454219509,2.869809172837723
"CCOc1cc(CNC(=O)N2CCCCC[C@H]2c2ccncc2)ccn1
",3.7022,0.864129215676,2.746205637306096
"C[C@@H](C1CC1)N(C(=O)NOCc1ccccc1)C1CC1
",3.0907,0.7998758668800001,2.892613371805302
"CCn1cc[nH+]c1[C@@H](C[NH+](C)C)NC
",-1.2729,0.641578911823,5.759156126247124
"O=S(=O)(N[C@@H]1CCCC[C@H]1OC1CCCC1)c1cccs1
",3.2968,0.886004165527,3.173825635163809
"COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(C#N)c2)C(C)C)cc1
",2.95998,0.828955709316,2.274511406536867
"Cc1cccc(C)c1OCCC(=O)Nc1ccccc1OC(F)(F)F
",4.60964,0.7884806369159999,2.024265282999385
"CC1=C([C@@H](C)C(=O)Nc2ccccc2C)[C@@H](C)N=N1
",3.69792,0.857108597762,3.394455000355292
"Cc1n[nH]c2ncc(NC(=O)[C@@H](C(C)C)[NH+](C)C)cc12
",0.37392,0.771915198681,4.03187784066977
"C[NH+]1CCC[C@@H](CNCc2cnc(-c3ccccn3)s2)C1
",1.2194,0.883164847148,4.22386386890257
"COc1ccccc1NC(=O)N1CCC(COCc2ccccc2)CC1
",4.1559,0.814727832533,1.8809962910830933
"Cc1ccc(-c2nc(CC(=O)OC[C@@H]3CC(=O)N(C4CC4)C3)cs2)cc1
",3.21512,0.7216084725540001,2.8696207100711693
"CCN1CC(=O)Nc2cc(C(=O)NCC(C)(C)C[NH+](C)C)ccc21
",0.3655,0.720136599558,3.372186176771084
"CC(C)Cn1ccnc(Oc2ccc(OCC(N)=O)cc2)c1=O
",1.5557,0.843239361549,2.247304917204604
"CC1=C(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)CCCO1
",2.6835,0.906460681348,3.579539875662598
"CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)c3ccccc23)cc1
",5.1018,0.612538611207,2.2819407795611024
"Cc1nnc([C@H]2Cc3ccccc3CN2Cc2cc(C)n(C3CC3)c2C)o1
",4.43086,0.659125100233,3.2222841776125257
"CC(C)Sc1ccccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
",4.4526,0.6061616721850001,2.2465487202328926
"CC(C)(C)n1ncc2c(=O)n(NC(=O)CC3CCCCC3)cnc21
",2.3885,0.936470865868,2.729980450373485
"Cc1nn(C[C@H](C)C(=O)n2nc(C)c(Br)c2C)c(C)c1Cl
",3.70568,0.800951180258,3.2682994186242564
"COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1OC
",3.94494,0.588128283542,2.754080197930678
"CCC[C@@H](NC(=O)Cn1ncc(Cl)c(Cl)c1=O)c1ccccc1
",3.2077,0.853393396805,2.618637555431654
"O=C(CNc1ccccc1F)NCc1cccs1
",2.6155,0.868668865704,1.864908325400199
"COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCC4=c5cc(C)ccc5=[NH+]C4)CC3)[nH]c2c1
",0.7982199999999999,0.482123103469,3.296661511380341
"Cc1nc(C(C)(C)NC(=O)C2=Cc3ccccc3OC2)sc1C
",3.58724,0.913414823011,2.827409003743064
"Cn1ncc(N2CCN(C(=O)Cn3nc4ccccc4n3)CC2)cc1=O
",-0.1262,0.672288992767,2.5017919510021223
"N#Cc1ccc(C(=O)/C=C/c2cnc(-c3cccs3)s2)cc1
",4.63938,0.496208580926,2.4881346552636803
"Cn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H]1COc2ccccc2O1
",4.9267,0.548971462697,2.8179947142291724
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)C1
",2.2667,0.815212694112,3.8757057878872656
"O=C(NCc1ccc2c(c1)OCCO2)c1ccccc1-n1cnnn1
",1.3635,0.7812925056290001,2.2040360594614654
"C[C@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)C1=O
",1.6858,0.674900394974,2.9461382243371173
"C[C@H]1CCN(C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)C[C@H]1O
",3.4693,0.869887400451,3.2531855521635773
"CCOC(=O)CC[NH2+][C@@H]1CC(C)(C)OC1(C)C
",0.8491,0.740930548283,4.312120421990684
"CC[C@H](NC(=O)NC[C@@H](C)Oc1ccccc1Cl)c1nc(C)cs1
",4.32272,0.733587958952,3.1135070097212623
"C[C@H]1CC[C@H](CO)C[NH+]1Cc1c[nH]nc1-c1c(F)cccc1F
",1.5306,0.8070709752420001,4.770977630788883
"CS[C@H](CO)[C@@H](C)NC(=O)c1nc(C2CC2)n2ccccc12
",2.0539,0.858983677418,3.628648120972621
"Cc1ccc(C[C@H](C)NC(=O)[C@@H]2CCCCC[C@@H]2[NH3+])s1
",2.29452,0.82423035147,3.858260948219166
"CN(Cc1ccc(Br)s1)C(=O)CN1CCc2sccc2C1
",3.5888,0.7833387342829999,2.526659774278324
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)[C@@H]1C
",3.3301,0.8013234348330001,3.3479881036767374
"CN(C[C@H]1CCOC1)C(=O)Nc1ccccc1OC(C)(C)C
",3.3641,0.91006234688,2.7334201229358754
"O=Cc1ccc2cccc(O)c2n1
",1.7529,0.6731644504000001,2.2678193757884517
"C[NH+](C)Cc1cc(NC(=O)[C@@H]2CO[C@H]3C=CC=C[C@@H]3O2)[nH]n1
",-0.7287,0.715729787571,5.212144883640859
"CC[C@H](C)CN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O
",2.2948,0.8516048220970001,2.6614279459152943
"CCc1nc([C@@H]2CCCN(c3ncnc4ccc(F)cc34)C2)no1
",3.0983,0.726950470928,2.9456978529313553
"CC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)c1ccc(OC)cc1
",4.73002,0.582127488656,2.4237809380315785
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC1CCN(c2ccccc2)CC1
",2.6436,0.866942050335,2.9869151087067465
"COc1cc(C[NH+](C)[C@H](C)C2CC2)ccc1OC(F)F
",2.1098,0.832691911736,3.9481452250032794
"CCOC(=O)CS[C@H](C)C(=O)N1CCN(c2ccccc2)CC1
",2.02,0.747713617323,2.443996216674257
"C[C@@H](NC(=O)NCc1ccnc(-n2cccn2)c1)c1ccc(Cl)cc1
",3.4811,0.719401458796,2.624179307096
"Cc1ccc(C)c(C[NH+]2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)c1
",1.39504,0.659652097108,3.6308221964957466
"CCC[NH2+]C[C@@H](Cc1cscn1)c1ccccc1F
",2.5819,0.7737491699429999,3.931388657800518
"Cc1ccc(Cn2nccc2NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)o1
",2.73412,0.647442588445,2.383321269992031
"COc1ccc2c(c1)CCCN2C(=O)CCCO
",1.7469,0.890692764462,2.0251846567611462
"[NH3+]C[C@@H]1CCCC[C@H]1COC(=O)N1CCCCCC1
",2.0473,0.856128076058,3.463683687821673
"CCCNC(=O)C[NH+](C)Cc1cn2c(C)cccc2[nH+]1
",-0.39728,0.768759544772,4.870022163014093
"Cc1ccc(S(C)(=O)=O)cc1NC(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.90832,0.901703902164,2.8080860332131987
"O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1
",3.9327,0.781236010855,2.4474646368140487
"COCCOc1ncccc1CNC(=O)C1=Cc2cc(F)ccc2OC1
",2.3381,0.770518045988,2.4906799510021216
"COc1cc(C[NH+](C)CC(=O)NCC2CCCCC2)ccc1O
",1.112,0.714127410528,3.500157400106209
"O=C(C1=CCCC1)N1CCC[C@@](CO)(CCCc2ccccc2)C1
",3.7207,0.840393111426,2.988268841942343
"Cc1ccc(CS(=O)(=O)CC(=O)NCC(C)C)cc1
",1.68202,0.8707178988500001,1.9880226991806271
"O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
",4.6947,0.68806486904,3.79660015437128
"CCCC(=O)NCC(=O)N(C)[C@@H](C)c1ccc(C)cc1
",2.43072,0.867121780072,2.387670148362078
"CCN[C@H](c1c(C)cc(C)cc1C)C(F)(F)C(F)F
",4.16286,0.7658033495659999,3.304689848038852
"O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCNC1=O
",0.031,0.884816780658,2.3622043896629386
"COc1ccc(CNC(=O)Nc2ccccc2)cc1F
",3.156,0.886931363741,1.5617206536910313
"C[C@H]1C[C@@H](N[C@@H]2CCN(C3CCCCC3)C2=O)c2ccsc2S1
",4.1967,0.8517203183230001,4.009944307464675
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC1CCC2(CC1)OCCO2
",2.0511,0.810041944778,4.3744764649086285
"C[C@H](c1nc([C@@]2(C)CCCO2)no1)[C@@H](C)O
",1.5795,0.854625751277,4.166338183620615
"O=C1C(=Cc2cc(Br)ccc2O)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
",4.9030000000000005,0.315685199768,2.3177871549101368
"Cc1cnc([C@H](C)NC(=O)NC[C@H](C)Nc2ccccc2)s1
",3.31232,0.7517897672600001,3.099730206153436
"COc1ccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
",2.5632,0.5861094514199999,1.9878264134574728
"C[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)[C@@H]2C1
",4.17964,0.790343492086,3.983239986711011
"COc1ccc(-c2csc(N(C)C(=O)c3cccs3)n2)cc1
",4.1568,0.693387067596,2.154158522021921
"CC[C@H](C)N(C[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)CCO1)C(=O)c1ccc2c(c1)OCO2
",4.2423,0.650952514967,3.2176064815566034
"O=C(NOCc1ccccc1)Oc1ccccc1
",2.9068,0.832703384386,1.8225152808540344
"CC(=O)c1cccc(NC(=O)C2CCC(C[NH3+])CC2)c1
",1.876,0.8285157897319999,2.4506965646222074
"C[C@H]1SCCC[C@]1(CO)[NH2+]C[C@@H]1CCCO1
",0.3754,0.7701422216830001,5.087443580397752
"C[C@H]1CCN(C(=O)Nc2cnc(C3CC3)nc2)[C@H](C)C1
",3.0063,0.892069077036,3.2132460491791024
"C[C@@H]1CCCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1
",2.9939,0.903049132542,2.543738922480617
"O=C(CC1CCCC1)N1CCC[C@H](CO)C1
",1.7976,0.800955341253,2.5100338205151833
"C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)C1=O
",2.9048,0.882151548826,2.5986492903735936
"COc1ccc(NC(C)=O)cc1NC(=O)NCc1cc2ccccc2o1
",3.7215,0.633183668498,2.0250086994428718
"O=C(CC12CC3CC(CC(C3)C1)C2)NC[C@H]1CCC[NH2+]1
",1.4349,0.8104101050570001,5.1780714668386345
"CO[C@]1(c2ccccc2)C[C@H]1C(=O)N/N=C/c1ccccc1Br
",3.4610000000000003,0.630915885508,3.2249111606276326
"Cc1cc(OCCSCc2nnc(C)n2C)ccc1C(C)C
",3.86754,0.70313560443,2.4347261314616624
"COC[C@@H](C)Nc1nc2cc(C)nn2c2ccccc12
",2.6377200000000003,0.7888640582809999,2.8061160323026986
"CC(=O)N1CCC[C@H]1C(=O)NCc1nnc2ccccn12
",0.3564,0.903251204541,2.7093366913515293
"CC1(C)CC[C@@H]([S@@](=O)c2ccc(Cl)cc2)[C@H]1[NH3+]
",2.2467,0.8838567814470001,4.305419546421748
"CCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)c1nnc(-c3cccs3)o1)CC2
",1.5914,0.765523104842,4.42947124459087
"COc1ccc(CNC(=O)[C@@H]2CCCO2)cn1
",0.8854,0.855788316428,2.5421979102167445
"CN(CC(=O)NN=C(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccs1
",2.9374,0.473470483773,2.2501156215857403
"COc1c(Br)cc(C[NH2+]Cc2ccco2)cc1Br
",3.0768,0.8611047636120001,3.3726109011050363
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1
",3.61162,0.6642291322389999,2.4041188603534778
"O=C(N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1)C1(O)CCCC1
",2.2438,0.8824018895610001,2.8646663108638912
"CC[NH2+][C@@H](c1cccs1)[C@@H]1CN(C)CCO1
",0.7031,0.85539839991,4.431639108973551
"N#Cc1ccc(N2CCC(n3cncn3)CC2)c(C(F)(F)F)c1
",3.01008,0.843989172451,2.602983086583301
"Cc1ccc(C(=O)CSc2nnc(CCC(N)=O)n2C)cc1C
",1.82484,0.6209880868050001,2.2041925202265813
"CCOc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)CC)cc2c1
",5.2872,0.498223146788,2.3665540216881915
"Cc1cc2oc(=O)cc(C[NH2+][C@@H]3CCCc4ccccc43)c2cc1Cl
",3.89582,0.701289463891,3.5609927686344625
"CCOc1ccc(-n2c([S-])nnc2CSCc2ccccc2)cc1
",4.0052,0.5772104265219999,2.615935880913096
"C[C@@H](NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1
",4.7304,0.662759508914,2.239457080402952
"O=C(C[NH+]1CC[C@@H]1c1ccc(Cl)cc1)N[C@@H]1CCOc2ccccc21
",2.3097,0.882807764482,4.0756913084684685
"NC1=N[C@@H](c2ccco2)n2c(nc(=O)c3ccccc32)N1
",1.2766,0.707769403477,3.4638034378836853
"CCc1c(C)nn(C/C=C/CS)c1C
",2.54834,0.595946079394,3.0997676302265513
"CCCN[C@@]1(C#N)CCC[C@H](n2nc(C)c(C)c2C)C1
",3.1854400000000003,0.903718009069,3.630425225003279
"CCC1CCN(C(=O)c2nnn[n-]2)CC1
",0.091,0.706937360117,3.6265803459953303
"CSc1cccc(NC(=O)c2ccc(Br)cc2N)c1
",4.0055,0.634043318758,1.930385663408405
"NC(=O)C1(NC(=O)c2ccc3sccc3c2)CCCC1
",2.4292,0.910027014425,2.4222615443792908
"COc1cc(C(=O)Nc2nnc(-c3cccc(Br)c3)o2)cc(OC)c1OC
",3.7772,0.612248754591,2.1663915488825545
"Cc1ccc(CN2CCN(C3CCN(C(=O)NC4CCCCC4)CC3)C(=O)C2=O)cc1
",2.67252,0.749658261171,2.364950030309398
"C[C@H]1CCc2sc(C(=O)N3CCN(Cc4cn5ccccc5[nH+]4)CC3)cc2C1
",2.8977,0.678717110583,3.792523373555756
"C[C@H]([NH3+])c1ccc(N2CC(=O)Nc3ccccc32)cc1O
",1.7853,0.7918125571179999,3.278109663972129
"COCc1cc(=O)[nH]c([C@@H]2CCCN(Cc3cccc(OC)c3)C2)n1
",2.3045,0.873053962832,2.8802889224806165
"COCC(=O)N[C@H](C(=O)N1CCN(c2ncccc2F)CC1)C(C)C
",0.6565,0.82864155006,2.676051297062555
"C[C@@H]1CC[C@@H](C)N(C(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)C1
",3.2477,0.856238785404,2.9060782537948353
"COc1cc(F)cc(C[NH2+]Cc2c(F)cccc2Cl)c1
",2.8904,0.894991219762,3.0096385975892392
"C[C@H]1CN(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)C[C@@H](C)O1
",3.1032,0.755016818083,3.110676589659118
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)N[C@](C)(C(=O)[O-])C2CC2)C1
",-0.2827,0.782229237226,4.080043239005303
"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1ccsc1
",1.8913,0.8778141303679999,4.8481242150450505
"CC1=C2C(=O)N=C(c3cccc(NC(=O)C[NH+]4CCC(C(=O)N(C)C)CC4)c3)N=C2S[C@H]1C
",1.1453,0.686312585717,4.469804985882696
"CC(=O)c1ccc(NC(=O)[C@H](C)Nc2cc(C)ccc2C)cc1
",3.94514,0.794316817104,2.2203483383986864
"C[C@@H]1CCC[C@H](NC(=O)c2cccc(F)c2)[C@@H]1C
",3.3802,0.83840827006,2.7557871062921717
"Cc1ccccc1[C@H]1CCCN1C(=O)NCCCOC[C@@H]1CCOC1
",3.28472,0.757880413969,3.0549504234281026
"Cc1cc(NC(=O)NNC(=O)[C@@H](C)Oc2cccc(Br)c2)n(C)n1
",2.11122,0.692748932105,2.7868204902939926
"CC(C)OC(=O)[C@H]1CCC[NH+]1C(C)C
",0.3937,0.6828379566570001,4.865522905116869
"CC(C)[C@]1(C)CC(=O)N(Cc2nsc(N(C)C)n2)C1=O
",1.5253,0.795684113374,3.5968293162382268
"C[C@H](Cc1ccccc1)Nc1nc2ncnc-2c(N)n1C
",1.9402,0.7683232000720001,3.0048343836592206
"Cc1nn(C)c(C)c1C[C@@H]1[C@@H](O)c2ccccc2S(=O)(=O)N1C
",1.31574,0.907985672864,3.5967508403027955
"CCc1cccc(NC(=O)CSc2nc(-c3cccnc3)n[nH]2)c1
",3.1599,0.664648938534,2.2732870897043043
"C[C@H](NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(=O)[O-]
",0.5514,0.861122465881,3.36544385734343
"NC(=O)[C@H](Nc1cccc(Oc2ccccn2)c1)c1ccccc1
",3.5124,0.711998674869,2.448506204579708
"COc1ccccc1N1CCN(c2nc(Br)cs2)CC1
",3.2408,0.832772928139,2.172602532791968
"CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H](C)[C@H]1CCCO1
",1.8466,0.8158908664899999,2.9925776160472117
"[NH3+]Cc1ccc(S(=O)(=O)N2CCCC2)s1
",0.2745,0.8529903035940001,2.895258393529192
"COC(=O)c1cccc(NC(=O)C[NH+]2CCC([C@H](O)c3ccccc3)CC2)c1
",1.4402,0.666466813482,3.524884269428175
"O=[S@](CCn1cccn1)Cc1nn(-c2ccccc2)c2c1CCC2
",2.5064,0.6918468653190001,3.2060511511823986
"CC(C)[C@H]1CC[C@@H]([NH3+])[C@H](N(C)CCS(C)(=O)=O)C1
",0.398,0.8080010764159999,4.3759194401710575
"C[C@@H](Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1ccc2ccccc2c1
",3.929,0.425082335969,2.798710551238898
"CC(C)CCOc1ccc(S(=O)(=O)/N=c2\[nH]c(C(C)C)nn2C)cc1
",2.5861,0.8134050144830001,2.9107145845929314
"COc1ccc(Cl)cc1Cn1c(CS(C)(=O)=O)nc2ccccc21
",3.2912,0.684632311071,2.102131770694955
"Cc1ccc([C@H](C)n2nnnc2[S-])cc1F
",1.63572,0.750985335438,3.5582365113026557
"COc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1
",4.4596,0.336025538575,2.743812235124256
"Cc1ccc(C)c([C@H](C)NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1
",3.84274,0.708055921296,2.810428367061311
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCc2cccc(Cn3cccn3)c2)C1
",0.7962,0.738849586575,3.785317204250021
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)NCc2[nH+]ccn2CC(C)C)C1
",1.8372,0.788017107571,4.73563963469211
"COc1cccc(-c2nc3ccccc3c3nnc(SCC(=O)Nc4ccc(C(C)=O)cc4)n23)c1
",4.8865,0.248770659108,2.2981426994991523
"C[C@@H]1CCC[C@@]2(CSC(NC3C(C)(C)C3(C)C)=[NH+]2)C1
",2.1429,0.772800044409,5.382176919168839
"O=C1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12
",0.7489,0.540126954046,5.503646845974509
"C[C@@H](CC#N)Sc1ccccc1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
",5.78148,0.34501595463,3.076262639402252
"CCCCOc1ccc(/C=C2/SC(=S)N=C2[O-])cc1
",2.9969,0.611624816326,2.820633558909133
"CN1C(=O)C(=Cc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)C(=O)N(C)C1=O
",0.5542,0.529655872118,2.489842159297071
"COc1cc(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)ccc1C
",2.09452,0.943100180266,3.5958092774596264
"CCS(=O)(=O)C[C@@H](C)N(C)Cc1cccs1
",2.0031,0.7898264424079999,3.0124375927793183
"COc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
",1.2369,0.838382195096,2.8021567600339736
"Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1C
",4.76064,0.5550042197839999,2.4650289569904498
"CC[C@H](C)C[C@H](C)NC(=O)CCN1C(=O)COc2ccccc21
",2.7430000000000003,0.8363772494930001,2.9651232891241346
"CCn1c(C[NH+]2CCC[C@H](c3cn[nH]c3)C2)nc2ccccc21
",1.7418,0.776952819567,4.357609474078886
"CCC(CC)n1nc(C)c([C@@H](C)C[NH2+]C2CC2)c1C
",2.69034,0.803611183107,4.292447037068309
"CC(C)[C@@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCOCC1
",2.5925,0.807584352361,3.0254868030622486
"O=C(Nc1cccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
",4.5619,0.509186516057,2.124456412540585
"CC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1ccccc1OC
",2.59632,0.625231121207,2.7758671227393474
"Cc1ccc(-n2ccnc2)c(C(=O)NCc2nc3ccccc3s2)c1
",3.72042,0.594054861086,2.248046810465368
"Cc1cnc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)o1
",4.18052,0.757871886312,2.117611488950164
"Cc1ccc(CNC(=O)NC[C@H](C)Nc2ccccc2)c(N(C)C)c1
",3.36082,0.7106086697759999,2.6386762851179792
"CCn1nccc1CN(C)C(=O)c1ccccn1
",1.5702,0.827379203972,2.301138502914993
"CCCNC(=O)NC(=O)C[NH+](CC1CC[NH2+]CC1)C(C)C
",-1.5111,0.488454163968,4.952026797452324
"COc1cc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc(OC)c1OC
",4.00702,0.491097630588,2.1677085987072933
"COc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@@H]2C[C@@H]2C)C(C)C)cc1
",1.5227,0.79557810246,2.950989546590609
"Cc1ccc(F)cc1NC(=O)/C=C\c1ccc2c(c1)OCCO2
",3.55722,0.860354616182,2.0518565561906157
"CC(C)(CNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)NC(=O)OC(C)(C)C
",3.3487,0.839773437564,3.0781052352488727
"CCc1cccc(C)c1NC(=O)C[NH+]1CCC[C@H]1C(=O)N1CCOCC1
",0.40202,0.816455470722,4.03078074859733
"COc1ccc(-c2nc(CC(=O)N(c3ccccc3)c3nc(C)cs3)cs2)cc1OC
",5.499619999999998,0.360685736893,2.4283249654865813
"COc1ccc(C(=O)Nc2ccc3c(c2)nc(CNC(=O)[C@@H]2CCCO2)n3C)cc1OC
",2.638,0.585864850017,2.726312826840232
"O=C(Nc1cc(F)ccc1Oc1ccccc1)N1CCCC[C@H]1CO
",3.9967,0.8502285591050001,2.4395754609421547
"COc1ccc(N2C[C@@H](C(=O)Nc3nnc(C[C@H](C)c4ccccc4)s3)CC2=O)cc1
",3.8845,0.5877887939140001,2.9767009810966933
"Brc1cccc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21
",5.2756,0.6785337049019999,3.2708609202810024
"COCCN1CCN([C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)CC1=O
",2.46542,0.7998895268880001,2.596278115582022
"Cn1cnnc1C1CC[NH+](Cc2cc(F)cc(C(F)(F)F)c2)CC1
",1.9355,0.86975344177,3.7754849279854263
"Cc1cc(C(=O)N[C@H](C)c2cccc(Br)c2)c2c([O-])nn(C)c2n1
",2.60382,0.7458079865539999,3.1497932175667183
"Fc1ccc([C@@H](C[NH2+]C2CC2)Cc2ccco2)cc1
",2.4708,0.8486530280969999,3.627599007450869
"CCc1nnsc1C(=O)OCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1
",4.2665,0.478638832661,3.824917109625346
"C=CCn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@H]1COc2ccccc2O1
",3.2655,0.270267460202,3.4539285754100524
"O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1C(=O)[O-]
",1.9515,0.609735350186,2.6511078877776746
"O=C(CCc1ccccc1)NC1CCN(C(=O)CSC2CCCC2)CC1
",3.4022,0.779817478608,2.172379489463662
"Cc1cc(C)c2[nH]c(C(=O)N(CC[NH+](C)C)C[C@H]3CCCO3)c(C)c2c1
",1.85886,0.833501359735,3.8203767911522504
"C[C@H]1CCCN(C(=O)[C@@H]2CCC[NH2+][C@@H]2C)[C@@H]1C
",0.9953,0.738227914558,4.679216866076682
"O=C(NCCOc1ccccc1)c1cn(C[C@@H]2CCCO2)nn1
",1.2659,0.787346986444,2.5966779117664966
"COC(=O)c1cncc(C(=O)NNc2cc(C)ccn2)c1
",1.32852,0.657516692957,2.2760806478115683
"COc1ccc(NC(=O)Cc2nc(Cc3ccccc3)n[nH]2)cc1Cl
",3.2387,0.698929416543,2.1514204669458716
"CCC(CC)N(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21
",1.3721,0.89704026933,2.6776595110329104
"COC(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1
",2.4156,0.7726837382009999,2.4090711925050994
"COc1cccc(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2=O)c1F
",2.7553,0.8913219458670001,2.498122789073248
"COc1ccc(OCC(F)(F)F)c(C(=O)Nc2cccnc2)c1
",3.2836,0.900320042359,2.014959965281527
"COc1cc(OC)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1F
",3.4437,0.8118327578069999,1.8768544894636603
"O=C(NC1CCN(c2ccc(OC(F)F)cc2)CC1)c1cccnc1
",3.0818,0.89211141096,2.05534931309972
"COC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1
",2.8360000000000003,0.590126046522,1.9430819946919569
"O=C(Cc1cc(F)ccc1F)N1CC[C@@H](Cc2ccccc2)C1
",3.5985,0.8228693180600001,2.3892260606764104
"CC(C)[C@@H](C)[NH2+]CC[C@@H](C)[S@](C)=O
",0.7514,0.6950522940330001,5.389648689050341
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CCOc3ccccc32)C1
",1.0929,0.903486401575,3.3602906227040186
"CCOc1ccc([C@H]2NC(=O)c3oc4ccc(F)cc4c(=O)c32)cc1OC
",3.1722,0.7534187616179999,2.8471318667654764
"Cc1nc2cc(NC(=O)C(=O)NCCc3ccc(N(C)C)cc3)ccc2o1
",2.49962,0.676862312976,2.2159389173036086
"COc1ccc2ccccc2c1[C@@H](O)C1(C#N)CCC1
",3.57568,0.901782879297,3.0412246355415657
"COc1ccc(OC)c(C2=NO[C@]3(CC(=O)N(c4c(C)cccc4C)C3=O)C2)c1
",3.14734,0.734607586145,3.5943291830180626
"Cc1cc(F)cc2c(NC[C@@H](c3cnn(C)c3)[NH+](C)C)c(C#N)cnc12
",1.5852,0.737228236759,3.9996075603830192
"CC(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccc(Cl)c(Cl)c1
",5.3371,0.638603366918,2.8413386720795413
"CC(=O)c1cccc(NC(=O)COc2c(C)cc(C=O)cc2C)c1
",3.33604,0.640989917159,2.0543950417522563
"Cc1ccc2c(c1)N(C(=O)c1ccc(NC(=O)C(C)C)cc1)C[C@H](C)O2
",4.01722,0.87523811548,2.572199868075326
"CNC(=O)C[NH+](C)Cc1cccc(Cl)n1
",-0.5043,0.709805632359,4.197716114676371
"CO[C@H]1CCCN(C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)C1
",2.99412,0.8319873457529999,3.1124120746624233
"CCSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-]
",4.5222,0.351102963578,2.731050602786516
"COc1ccc(CC(=O)N2CCCC[C@H]2c2nn(C)cc2-c2ccncc2)cc1OC
",3.7956,0.588425087626,2.9287260485061983
"CCC(CC)n1ncc(C[NH2+]C)c1C(C)C
",2.0608,0.7918808503210001,3.778062607727581
"COc1ccc(CNC(=O)CCc2cc(Cl)cs2)cc1
",3.6591,0.860504411884,2.0561400868894144
"COc1cccc(-c2cc(C(=O)N[C@@H](C)c3cccc(OC)c3)c3c(C)nn(C)c3n2)c1
",4.4519199999999985,0.46779513981,2.656843274853756
"CC(C)OCCC(=O)NC[C@H]1C[C@]12CCc1ccccc12
",2.8218,0.867613870854,3.736273044040292
"CCC[NH+](C)C[C@@H]1CCN(c2cccc(C(=O)OC)n2)C1
",0.6192,0.795409177183,4.048262880552484
"CCOc1cncc(N(CC(=O)[O-])C(C)(C)C)n1
",0.2301,0.764398077378,3.3861779259919143
"Cc1nn(CC(C)C)c(C)c1CC(=O)O[C@@H](C)c1ccc2c(c1)OCCO2
",3.77404,0.7009623255940001,2.9390179558343035
"Cc1c(C(=O)NCC(F)(F)F)cccc1[N+](=O)[O-]
",2.19532,0.671961507036,2.0535506142079534
"CCCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
",1.2413,0.6785908920300001,4.324369017696063
"COc1ccc2[nH]cc([C@H](C)[NH2+]CC3CCN(c4cc[nH+]cc4)CC3)c2c1
",2.5316,0.703121117662,4.271808390108888
"COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(OC)c(OC)cc2C)c1C
",2.99606,0.804146473348,2.0892950938115438
"CC[NH+]1CCC(CCNC(=O)N2CCNC(=O)[C@@H]2C(C)C)CC1
",-0.1427,0.679368785318,4.26432000735473
"Cc1nc(C[C@H](C[NH2+]C2CC2)c2ccc(Br)cc2)cs1
",3.26612,0.835612156637,3.7686544938411615
"COC(=O)[C@H](NC(=O)c1cc(C)on1)c1ccc(F)c(F)c1
",1.90532,0.877669599897,2.7099302742599622
"Cc1nc([C@H]2CCCN(C(=O)CCCN3CCCC3=O)C2)c2cccnc2n1
",2.44182,0.7945375692659999,3.106067880539287
"CCn1nc(C)c(C(=O)/C=C/c2cnc(N3CCCC3)nc2)c1C
",2.80614,0.620627229723,2.5672190030850413
"Cc1cc([C@H](C)NC(=O)Cc2noc3ccccc23)c(C)o1
",3.4575400000000003,0.783485695111,2.7781720856743526
"CCc1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccc(C)cn4c3=O)n2C)c1
",3.32384,0.415979283843,2.5570122612790134
"CCN(CCO)C(=O)Nc1cccc(N(C)C(C)=O)c1
",1.5154,0.8660671399,2.2151414364170776
"CC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1nc(C(F)(F)F)cs1
",3.5442,0.641871186204,3.179861950592944
"CN1CCO[C@@H](CNc2nc(Br)cs2)C1
",1.6481,0.926675958827,3.3245760823887505
"O=C(N[C@@H]1CCO[C@@]2(CCSC2)C1)c1ccc(-n2ccnn2)cc1
",2.0518,0.92707180514,4.058360104087848
"CC[NH+](Cc1cn(C)nc1-c1ccncc1)[C@@H](C)c1cccc(O)c1
",2.3537,0.7266070704690001,4.005384457771148
"O=C(COc1ccccc1/C=C1\SC(=S)NC1=O)Nc1ccccc1
",3.1929,0.615742017047,2.122033928484335
"FC(F)(F)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)nc1
",5.5443,0.595010214242,2.095472736839362
"CCCc1ccc([C@@H](C)[NH2+]C[C@@H](O)C2CCOCC2)cc1
",2.051,0.811486899467,3.8285161269670867
"Cc1ccc(C2=NN=C[C@H]2C[NH+](C[C@@H]2CCC(=O)N2)C(C)C)cc1C
",1.28004,0.8138292700220001,4.7880819933999765
"CC[NH2+]C[C@@H](C(C)C)N1CCOCC1
",-0.0735,0.694701838616,3.980203774954692
"CC(C)(C)c1nnc(SCC(=O)Nc2cccc(Br)c2)n1N
",2.7827,0.621790542491,2.2635279725713726
"Cc1ccc(-c2ccc(O)cc2)cc1F
",3.50672,0.7328417679479999,1.5463957561665556
"Cc1ccc(C)c(N2CCN(C(=O)c3nnn(-c4nc(C)cs4)c3C)CC2)c1
",2.91988,0.675069116504,2.4611138737765863
"COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(F)cc2C)cc1[O-])C(C)C
",1.32082,0.8314757698199999,3.2122493702418105
"Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(-c3cccs3)nn2)C1
",4.36862,0.701475305598,2.604154836067993
"C[C@H](NC(=O)NC[C@H]1CC[NH+](CC(F)(F)F)C1)C1CC1
",0.5512,0.69447447822,4.771421937230156
"C[C@@H]([NH3+])c1ccccc1-c1ccc(Cl)s1
",3.3714,0.815145706037,3.2143186073056924
"CN(C(=O)c1ccc([N-]S(=O)(=O)CCC2CC2)cc1)C1CCCCC1
",4.2264,0.698792365591,3.174269258154664
"Cc1cc(C)c2oc(=O)n(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2c1
",3.56032,0.669420318413,2.514263825091096
"CCO[C@@H]1C[C@@H](NC(=O)Nc2ccnn2Cc2ccccn2)C1(C)C
",2.6515,0.841741531938,3.3838228109672475
"O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCCO2
",1.3306,0.841894524918,3.139964955544464
"O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccccn1)Nc1ccccc1N2
",5.7145,0.564924815969,3.245122224436233
"Cc1cccc(Oc2ccc(N[C@H](C)C(=O)N(C)CCC#N)cc2)c1
",3.9598,0.801831903843,2.6054000213817154
"O=C(NCC1CCOCC1)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1
",3.5062,0.817881882988,3.011929707333642
"O=C(Cc1c(F)cccc1F)N(C[C@@H]1CCCO1)[C@@H]1CCSC1
",3.0204,0.815569165467,3.319616755033228
"Cc1cc2c(cc1C)O[C@@H](C(=O)NC[C@@H](C)Cn1cc[nH+]c1)C2
",1.67504,0.920055586033,4.220837604952538
"CC(C)N(Cc1cc(O)ccc1[N+](=O)[O-])CC(F)F
",2.7759,0.635782297466,2.635354174293747
"O=C1COCC(=O)N1Cc1ccn(-c2ccccc2)n1
",0.7577,0.785965767245,2.3110760075930283
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N(CCC(N)=O)Cc1ccccc1
",-0.1376,0.7888063889820001,3.7826185519996818
"COc1ccc(CN2C[C@H](C(=O)N3CC[C@@H](C)[C@H](O)C3)CC2=O)cc1
",1.273,0.901741669139,3.1343171582351412
"Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@H](C)CN1CC[NH+](C)CC1
",-0.35208,0.522578210653,3.9311260265530152
"COC(=O)c1cc(Cl)ccc1NC(=O)[C@H]1CC[NH2+][C@@H]1C
",1.0369,0.830150983446,3.749562567660621
"C[S@@](=O)c1cccc(NC(=O)c2ccc3[nH]c(=S)oc3c2)c1
",3.48009,0.704310994331,3.0409810186768347
"C[C@H](Sc1ccccn1)C(=O)N(Cc1cccs1)C1CC1
",3.8149,0.7359724931649999,2.8095782298130665
"C[C@@H]1CCN(C(=O)CNC(=O)c2ccc3c(c2)CCC3)C[C@H]1O
",1.1344,0.889540795548,2.9444416286211763
"O=C(C[NH+]1CCCCCC1)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
",0.481,0.791098435951,4.358125135297727
"CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1
",1.5605,0.7308969234110001,2.6745373648616493
"Cc1nc(CN2C(=O)N[C@]3(CCSC3)C2=O)nc2ccccc12
",1.86572,0.8573793553569999,3.5131326280992647
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)C[C@H](C)O1
",4.0436,0.7460092414049999,2.875760450797978
"O=C(Nc1cccc(F)c1)c1n[nH]c2ccccc12
",2.9543,0.732304616366,1.8038226498182224
"CCN(C(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)C1CCCCC1
",2.89258,0.7121257122840001,2.4285204233764848
"COc1ccc(-c2nc(Cn3cnc4c(cnn4C)c3=O)cs2)cc1
",2.3104,0.5636041889410001,2.3085185438689493
"CC1(C)C[C@](O)(Cc2nc(-c3ccccc3)cs2)CCO1
",3.6727,0.914971356333,3.0980282298130675
"CN(C)c1ccc(/C=N/NC(=O)c2ccnn2C)cc1
",1.25,0.6801079480869999,2.2966556305562733
"C[C@@](NC(=O)NCC(N)=O)(C(=O)[O-])C(F)(F)F
",-2.1582,0.562053855082,3.7280300923203535
"CN(C)C(=O)CN(C)C(=O)[C@H]1COCCO1
",-1.0516,0.652415732308,3.0420490417954182
"Cc1ccc(-n2c(=O)c3sccc3n(Cc3cccc(F)c3)c2=O)cc1
",3.70972,0.539245454482,2.155254229588401
"c1ccc(-n2cc(CNCCc3nc(-c4ccccn4)cs3)cn2)cc1
",3.7231,0.495340078038,2.3189472409429506
"C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(C)cccc3s2)ccc1Cl
",3.97472,0.568676051569,2.3189881156841743
"Cc1ccc(NC(=O)CSc2nnnn2CC(C)C)c(Br)c1
",3.13082,0.7648287423360001,2.228132436631902
"Cc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3nc(-c4ccccc4)ns3)CC2)no1
",0.02942,0.559597841867,3.6122275211102832
"O=C(NCc1ccon1)c1ccnc(OC2CCC2)c1
",1.9309,0.905516240888,2.4906128776195544
"O=C([O-])[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)CCO3)C1
",0.1525,0.814338620334,3.0047282298130664
"CCN(C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1)C1CCCC1
",2.69952,0.8617079564740001,2.2165639487980098
"Cc1cc(C(=O)OCc2nncn2C2CC2)c(C)n1-c1cccc(F)c1
",3.51664,0.642830322278,2.510451828768192
"C[N+](C)(C)C[C@@H](O)COCCC12CC3CC(CC(C3)C1)C2
",2.6766,0.575681753697,4.5092071145651555
"COc1ccc(C[NH+](C)[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)cc1F
",-0.0386,0.776612041708,3.9812254775628713
"CC(=O)c1ccc(NC(=O)/N=c2\[nH]nc3ccccn23)cc1
",1.9978,0.7118474535029999,2.7580332472966465
"Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c2c1
",3.27862,0.702280222036,3.2741277103648665
"Cc1c(N)cccc1SCC(=O)N[C@@H]1CCCC[C@H]1C
",3.3642199999999995,0.648096310258,2.9101957744538267
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCc2cccc(-c3ccc(C#N)s3)c2)C1
",2.15158,0.758470811989,3.9664691061856887
"O=C(NNC(=O)[C@@H]1SCCc2ccccc21)c1cn[nH]n1
",0.5963,0.718660404701,3.4056041945041136
"C=C(C)C[NH+](CC)[C@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1
",1.0833,0.728763044727,4.254588589830428
"COc1ccc(CNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1
",4.39802,0.532765006433,2.175107618642756
"c1ccc(Cc2ccc3sccc3c2)cc1
",4.4921,0.575071326625,1.758960975348332
"COc1cc(CNC(=O)Nc2cc(C(=O)NC3CC3)ccc2C)ccn1
",2.61252,0.7412283685169999,2.054858361961026
"Cc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1
",2.66932,0.8253844705300001,1.7540605435090928
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccc([C@H]2C[C@H]2C)o1
",3.02222,0.8833313503,3.4800962800249935
"Cc1[nH+]n(C(C)C)c(N)c1-c1ccccc1
",2.44072,0.8227669817859999,3.2325523215021787
"Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)o1
",1.79972,0.7671327565639999,2.463162574248462
"Cn1cnnc1C[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1
",1.9491,0.919434900934,3.696094232335135
"CCC[C@](C)(Nc1cncc(C(=O)OC)n1)C(=O)[O-]
",-0.0162,0.742450741912,3.543676901321704
"CCC(=O)N1CC[C@H](NC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)C1
",2.544,0.847448101072,3.08209227950875
"Cc1cnc([C@@H](C)NC(=O)NCc2cccc(C(F)(F)F)c2)s1
",4.03072,0.848826731506,2.7731769098272583
"Clc1ccc([C@@H]([NH2+]Cc2ccc3c(c2)OCCO3)c2ncon2)cc1
",2.3472,0.7582394339499999,3.7328520201937145
"COC1CCC(N(C)C(=O)c2nn(-c3cccc(C(C)C)c3)cc2[O-])CC1
",3.0989,0.80063863894,2.9381290387610983
"O=C(COC(=O)C1CCC1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
",3.9775,0.753437039427,2.1329678079918684
"Cc1ccc(O[C@@H](C)C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
",3.41522,0.357651471105,2.4824384482887982
"CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(Cl)nn2)C1
",2.3032,0.803753778587,3.115812322801382
"Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
",1.04722,0.647645045316,3.089828449678931
"Cc1nn(C)c(C)c1[C@@H](OC(=O)c1ccncc1Cl)C(F)(F)F
",3.5457400000000003,0.777881271217,3.2037016080798253
"CC(C)[C@H]1CCCN([C@]2(C[NH3+])CSCCC2(C)C)CC1
",2.8883,0.861550173953,4.467430259968312
"Cc1nn(C)c2c1nc([C@@H](C)Cl)n2[C@@H](C)Cn1ccnc1
",2.83572,0.691628724721,3.8550555434127096
"O=C(CC(F)(F)F)N1CCN(C(=O)NCC[NH+]2CCCCC2)CC1
",-0.1386,0.7643346285629999,3.5841434813723376
"Cc1ccc(Nc2nc(N)nc(C[NH+]3CCCC3)n2)cc1
",0.68452,0.7832548569589999,3.4973172648205684
"O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NC1=NCCS1
",4.1256,0.700833137685,2.4053556028239846
"Cc1cc(C(=O)Nc2cccn(C)c2=O)cc(C)c1OCc1cccnc1
",3.22844,0.7435066335230001,2.201919686534378
"CC[C@@H](C#N)S(=O)(=O)NCC1C(C)(C)C1(C)C
",1.89018,0.823410739738,3.6447949274851914
"Cc1c(C(=O)N[C@H]2C=CCCC2)cnn1C(C)C
",2.61092,0.83210038971,3.279362804603581
"Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccs2)cc1
",4.67312,0.38236197103,2.1723214283399632
"O=C(c1ccncc1Cl)N1CCC[C@@H]2CCC[C@H]21
",3.1397,0.7702125001829999,2.906075328976536
"CSc1ccccc1NC(=O)CN(C)C(=O)COc1ccc(C)cc1
",3.19282,0.761060180472,1.9483604669458727
"Cc1ccc(NC(=O)C/C=C/c2ccc(F)cc2)cc1C(=O)N(C)C
",3.87792,0.868871322643,2.140807757915772
"[NH3+][C@H]1CCC[C@@H]1CNC(=O)CC12CC3CC(CC(C3)C1)C2
",2.1197,0.821926316683,4.976171996779128
"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
",1.8615,0.699685234195,4.422701133086042
"CC(=O)N1CCN(CCn2ccc3nc(C(F)(F)F)ccc3c2=O)CC1
",1.5794,0.8329480945829999,2.379389104848276
"N#Cc1cc(Cl)ccc1N1CCN(Cc2ccon2)CC1
",2.52188,0.870486546173,2.4045402156402407
"Cc1ccc(N2CCC(=O)NC2=O)c(C)n1
",1.14474,0.779918193159,2.455537636187493
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)c1cc2ccccc2o1
",2.4159,0.94520817021,3.0664434107304697
"Cc1ccc(C(N)=O)cc1-n1ncc2cccnc21
",1.82782,0.7608296419949999,2.154464328139902
"Cc1noc(C)c1[C@H](C)NC(=O)/C=C/c1ccc(I)o1
",3.37964,0.6338839031669999,3.3009769082688383
"CC[NH2+]CCc1c(CC)nc(-c2ccccc2)nc1CC
",2.3942,0.793657463109,3.1419805435090917
"O=C(Nc1ccc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1)c1ccccc1Cl
",1.8509,0.721609943123,3.857017319033424
"C[NH2+][C@H](C)c1cc(F)ccc1O[C@H](C)C(=O)NC1CC1
",1.1258,0.831545911591,3.5985811224391746
"N#Cc1ccccc1OCC(=O)NCc1ccnc(OC2CCC2)c1
",2.57978,0.8372604581119999,2.236028159253566
"O=C(NCCOc1cccc(F)c1)C(=O)Nc1ccc(F)c(F)c1
",2.2376,0.650565507534,1.9366474997420264
"Cc1n[nH]c(SCC(=O)N2CCOCC2)n1
",0.06402000000000001,0.7800091865950001,2.694585599094152
"Brc1cn2c(C[NH2+]C[C@@H]3CCCCO3)cnc2cn1
",1.1243,0.928049754864,4.288620146312009
"CC(=O)CCc1ccc(OCC(=O)Nc2cccc(F)c2C)cc1
",3.67322,0.8201944147429999,1.8542732173080427
"C[C@@H](N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(N2CCOC2=O)cc1
",3.2274,0.849760814693,3.1904471074261935
"O=C(C[NH2+]C1CCCCC1)Nc1cccc(C(=O)NCc2ccco2)c1
",2.0442,0.712650066865,2.8857770603138637
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N1CCC2(C1)OCCO2
",1.7584,0.615259975289,3.182330895724763
"Cc1cc([C@@H](C[NH3+])NC2CCCCC2)ccc1Br
",2.96282,0.873001738062,3.2228098996262062
"COC[C@H]1CCC[NH+](Cc2nc3c(s2)C[C@@H](C)CC3)C1
",1.7092,0.922411874639,4.808477640147926
"COc1ccc(CN2C(=O)CC3(CCCCC3)CC2=O)cc1[N+](=O)[O-]
",3.2029,0.4671818336550001,2.8745395818212764
"COc1ccccc1NC(=O)CC[NH+](C)[C@H]1CCCN(c2ccccc2)C1
",2.2075,0.789913575318,3.501744148846311
"COc1ccc([C@H](C)[NH+]2CCC(=O)[C@@H](C)[C@H]2C)cc1
",1.6385,0.905092108402,4.439656819350722
"Cc1ccc(N2C[C@H](C(=O)N3CC[C@H](c4ccccc4)C3)CC2=O)cc1
",3.36402,0.837078512039,2.7017229190755003
"CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC1
",3.2962800000000003,0.813644432247,2.1378894714707624
"COCCN1C[C@H](C(=O)NCC2CCCCC2)CC1=O
",1.1778,0.805460756251,2.5959508501164628
"COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)cc1
",4.64322,0.524487544993,2.07288312158574
"COc1ccc(-c2n[nH]cc2C(=O)NCC(=O)NC(C)(C)C)cc1
",1.7298,0.783694051723,2.4636684683256824
"C[NH+](Cc1ccc([S@](C)=O)cc1)C1CCC(C)(C)CC1
",2.4075,0.904808605878,4.456285364863417
"[S-]c1snnc1-c1ccc(Cl)cc1Cl
",3.4177,0.721313237879,3.162617863798648
"O=C(NCCCn1ccnc1)c1nnc2n(c1=O)CCN2c1ccccc1
",0.8066,0.659796332742,2.5511561468428905
"Cc1noc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1
",1.58362,0.7418363558580001,2.4153124419990686
"Cn1cc(C(=O)Nc2nccs2)c(CC2CC[NH+](Cc3ccc(Cl)c(F)c3)CC2)n1
",2.959,0.603255668351,3.701155249196152
"C[C@@H]1CCCN(c2ncnc(N3CCN(CCO)CC3)c2N)C1
",0.4094,0.8491744759909999,2.835944941795292
"C[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1ccc(S(C)(=O)=O)cc1
",0.4898,0.8618129530230001,4.005151785840663
"Cc1ccc(C(=O)Nc2cc(C#N)ccc2Cl)s1
",3.8339,0.877770164111,2.0363769644534546
"CC(C)c1ccc([C@@H]2C[C@H]2C(=O)O[C@@H]2CCS(=O)(=O)C2)cc1
",2.6438,0.796880738789,3.378994316175536
"Cc1nc(CC(=O)Nc2ccccc2OC(F)F)cs1
",3.23412,0.907167189634,2.0563259602266037
"CC(C)(C)c1nc2cc([N-]S(=O)(=O)c3ccc(F)c(F)c3)ccc2o1
",4.7976,0.638869120241,3.3550193357241533
"O=C(CS(=O)(=O)CCCc1ccccc1)Nc1ccccc1O
",2.3783,0.762591740535,1.9609326723821177
"COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
",4.4093,0.501442193706,3.0747939236905264
"Cc1ccc(NC(=O)NC[C@@H](C)[S@](C)=O)cc1S(C)(=O)=O
",1.28702,0.859297811919,3.2796185045894646
"O=C([O-])[C@@]1(CCc2ccccc2)CCC[NH+](Cc2cccnc2)C1
",0.6294,0.8634247232960001,4.233324651184276
"CC(=O)N[C@@H]1C[NH+](CCOc2ccc(F)cc2)C[C@H]1c1ccc(C)o1
",1.29292,0.8375032164569999,4.2352569446459105
"Cc1ccc(C(=O)OC2CCC2)c(F)c1
",2.84342,0.693421104981,1.8768565709615144
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(CNC(N)=O)cc2)c1
",2.8494,0.796190658321,2.484858619476862
"Cc1noc(C)c1CN1CC2(CC[NH+](C[C@@H]3CCCCO3)CC2)CC1=O
",1.25794,0.88628509645,4.7142153236100715
"CCCn1cc(NC(=O)N2CCC(C)(C(=O)OCC)CC2)cn1
",2.4902,0.8441961280399999,2.5180361672046025
"O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCC1
",2.6209,0.508322031536,2.8804654820236935
"O=C(Nc1nnc(-c2ccccc2)s1)N1C[C@H]2CC=CC[C@@H]2C1
",3.635,0.835015904204,3.1969373021331857
"Cc1cccc(Cn2ccc(C(=O)C3CC3)c2)n1
",2.83252,0.764823204964,2.4702054712407837
"O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c2ccccc12
",0.648,0.762002323136,2.936584656761145
"C[C@H]1CCCC[NH+]1CC(=O)NCCCc1ccccc1
",1.1927,0.760700143671,3.834275463730069
"CC(C)c1cc(C(=O)N(C)[C@H](C)Cc2cccs2)n(C)n1
",3.3082,0.834830647178,3.091477055723997
"COc1ccc(Cl)cc1NC(=O)CSc1c[nH]c2ccccc12
",4.5607,0.636396046568,2.002788724022784
"CCN(Cc1cccc(C)c1)C(=O)Nc1cnccc1C
",3.75244,0.901345281922,2.0236535291675017
"CN(CCOCC1CC1)C(=O)C1=NN(c2ccccc2)C(=O)CC1
",2.0544,0.7226879979699999,2.458133708967395
"Cc1nc(-c2cccc(N[C@@H]3CC[C@H]([NH3+])C3)c2)cs1
",2.69342,0.899964742263,3.567980471038456
"CN(Cc1cccs1)S(=O)(=O)c1cccc2nsnc12
",2.5735,0.737720618574,2.465262354095892
"Cc1ccc(-c2cc(C(=O)Nc3cc(F)ccc3C)c3c(C)noc3n2)s1
",5.26796,0.506212747295,2.3747506581942983
"COc1cc(C)ccc1NC(=O)C(=O)NCCc1ccccn1
",1.69602,0.829944020886,1.93726213983774
"CC(C)c1ccc2c(c1)[C@@]1(Nc3ccccc3C(=O)N1C[C@@H]1CCCO1)C(=O)N2
",3.6618,0.815308679903,3.8801264303934815
"Cc1ccc(NCc2ccccc2O)c(C)n1
",3.01614,0.839314443746,2.000028120302094
"OCC1(C[NH2+]CC2=Cc3cc(Cl)ccc3OC2)CC1
",1.4517,0.866233564288,3.6848156101911838
"O=C(Cc1c(F)cccc1Cl)/N=C1/NCCS1
",2.2406,0.899905877164,3.1173550433790176
"C[C@@H](CCBr)CCN1CC(=O)N2CCC[C@H]2C1=O
",1.6308,0.729497106569,3.42148147098837
"COc1ccc(NC(=O)C[NH+](C)Cc2coc(-c3cccs3)n2)cc1
",2.0651,0.681404494164,3.4988985378652315
"C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)C1
",2.8561,0.761348169718,2.402852515146794
"Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
",4.36412,0.573120876183,2.039289322161908
"COC(=O)c1ccc(F)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1
",2.2789,0.7997714345479999,2.8154690840606555
"C[NH+](C)[N-]/C(=N/C(=O)c1ccccc1)N1CCOCC1
",-0.0518,0.481799019844,3.4866664026788867
"C[C@H]1CCC[C@@H]1NC(=O)c1cccc(N2CCCNC2=O)c1
",2.5247,0.899552933778,2.8831395999854106
"O=C1CCCN1Cc1ccccc1C[NH2+]Cc1ccc(F)cc1F
",2.3508,0.8675762308339999,2.9651083892742984
"C[C@@H](NC(=O)c1cc(N2CCCC2=O)ccc1Cl)[C@H](C)c1ccccc1
",4.3888,0.8120842470469999,2.870471774713014
"Cc1nc(Cl)cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)n1
",2.98312,0.7772666029440001,2.1485255641710133
"O=C(CCNC(=O)NCc1ccc2c(c1)CCC2)NC1CCCCC1
",2.8135,0.7383466377590001,2.083895914785705
"CCN1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1
",-0.277,0.72256986692,3.881230260277983
"CC(C)C[NH+]1CCC(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CC1
",1.2831,0.77784169111,3.709331502214869
"Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2Br)c1
",4.24302,0.483340401563,2.2823667976938324
"CC(C)[NH2+]C[C@H](C)[C@@H](C)N1CC[NH+](C2CCCC2)CC1
",0.1259,0.729994460987,5.536714730497785
"N#CCSC1=Nc2ccccc2OC1
",2.36578,0.705591094215,2.955495595073001
"Cc1nc(N2CCOCC2)c2cc[nH]c2n1
",1.10292,0.788701445983,2.432743238032458
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1cccc(OCC(N)=O)c1
",2.60132,0.8543647552500001,2.6994649485339863
"Cc1ccc([C@H](C)NS(=O)(=O)c2cnn(C)c2)o1
",1.36102,0.918642846496,2.8982412598626084
"C[C@]1(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)Cc2ccccc2C(=O)O1
",2.3479,0.7896405906209999,3.105970724759437
"CC[NH+](CC1CC1)Cn1nc(C(=O)NC)c2ccccc2c1=O
",0.0284,0.8123747350149999,3.7082065458162683
"O=[N+]([O-])c1ccc(SCCCBr)cc1
",3.4719,0.26582915681200003,2.1894072129110733
"C[NH2+]Cc1cc(OC)c(OC)cc1-c1sccc1C
",2.43392,0.911271373982,3.1509450248017297
"O=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
",2.7841,0.27874440764,2.4879598833776786
"CCC[C@H]1C[C@H]1[NH2+][C@@H](C[C@@H]1CCOC1)c1ccccc1
",2.9063,0.8057926152730001,4.430577000873644
"CCOc1ccc(NC(=O)[C@@H](C)S(=O)(=O)C(C)C)c(C)c1
",2.54392,0.874126455363,2.548941376666214
"CCS[C@H](C)C[C@H]1CC(N2CCOCC2)=CC(=O)[C@@H]1C(=O)OC
",2.1124,0.546885222692,4.0540947128894755
"C[C@@H]1C[NH+](Cc2ccc(C#CC[NH3+])cc2F)C[C@H]1C
",0.0898,0.727396964024,5.196341362976706
"[NH3+]C[C@H](c1cc(Cl)cc(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1
",0.6393,0.858767593239,5.326225580954851
"CC(C)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)CC1
",2.677,0.7827817120139999,2.4264239804606067
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1[NH2+][C@H]2CCCC[C@@H]2NC1=O
",0.60482,0.556154260748,4.161029246147228
"CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21
",4.3866,0.585447517367,3.0701700562304524
"COCc1cccc(NC(=O)N[C@H](C)c2ncc(C)s2)c1
",3.48062,0.869100395311,2.7031962350281913
"COC(=O)c1sccc1NC(=O)N1CCC[C@@H]1c1ccc(Cl)cc1
",4.5571,0.776431613214,2.6016926622396936
"Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccccc3Cl)c2=O)c1
",4.4191400000000005,0.7108692718690001,1.9751595210758823
"COc1ccccc1[C@H]1OC[C@@H]2[C@H](C)[C@H]1C(C)=C[C@H]2C
",4.231,0.719964067407,4.473163714545466
"Cc1sc2nc([C@H](C)OC(=O)Cn3ccc4ccccc43)[nH]c(=O)c2c1C
",3.86054,0.527309806411,2.971996846522563
"CC(C)N(CCCO)c1nc(Cl)ncc1F
",1.8663,0.8125766514689999,2.7481728045075453
"C[C@H]1C[C@H](C)CCN1C(=O)NCCCOCC1CCOCC1
",2.6497,0.764447820185,3.1968209186667287
"Cc1ccc2ncc(C(=O)NC[C@H](C(C)C)N3CC[NH+](C)CC3)n2c1
",0.22742,0.836361812756,4.020083318085012
"CC(C)C[C@@H](C[NH3+])C(=O)N[C@H](C)c1ccc(Cl)s1
",2.4829,0.829685340097,3.733665047911448
"C[C@H](C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)c1ccsc1
",3.7925,0.8580956653630001,3.5120557396879404
"Cc1ccccc1C[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1
",1.73312,0.8524950315350001,4.921955717605874
"C/[NH+]=C(/NC[C@H](C)N1CCOC[C@H]1C)NC(C)(C)C
",-0.8603,0.483771124012,4.340744436484774
"Cc1csc([C@@H](C)NC(=O)c2ccc(O)c(Cl)c2)n1
",3.30152,0.897384361118,2.59829994343796
"COCCNC(=O)NCC#CCN1CCc2ccccc2C1
",0.9937,0.6388422404940001,2.4702363379559884
"CCC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CCN1CC[NH+](C)CC1
",-2.531,0.575235153017,5.765275136093553
"Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cs1
",2.37252,0.650566963967,2.701646597917101
"Cc1csc(C[S@](=O)Cc2csc(-c3ccccc3F)n2)n1
",4.16302,0.665385570204,3.170727527007215
"[NH3+]C[C@@H]1CCCC[C@H]1OCc1cccc(O)c1
",1.7095,0.8423977123749999,3.4846708937129933
"O=C(CCNC(=O)c1cc(F)ccc1Br)Nc1ccc(CN2C(=O)CSC2=O)cc1
",3.5422,0.599813050202,2.2683888679030257
"CC(=O)c1ccc(NC(=O)CN2CCSc3ccc(Cl)cc32)cc1
",4.0934,0.80286685808,2.1276809940352663
"C[C@@H](CC#N)N(C)Cc1cnc(N(C)C)s1
",1.94308,0.790535947411,3.3545309738168863
"CCc1cccc(C)c1N[C@@H]1CC[NH2+]C1
",1.30502,0.7736235974850001,3.907418658417372
"CCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(/C=N\OC)cc1
",3.3591,0.5449116682540001,2.847816606721878
"C[NH+]1CCCN(C[C@H]2C[C@H](CO)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1
",-1.2034,0.561415817083,5.3428077010452455
"C[C@H](C(=O)NC1CC1)N1CC[NH+](CC2(CO)COC2)CC1
",-2.1371,0.5559733585559999,4.272331041484154
"CCC(CC)CN(CC)C(=O)Cc1c(C)[nH]c2ccnn2c1=O
",2.15822,0.853077661893,3.0546628498969115
"C[C@H]1CCC[C@@H](CC[NH2+]C[C@@H]2Cc3ccccc3S2)C1
",3.4832,0.803276290095,4.3391620936838695
"Cc1nsnc1CSCC(=O)Nc1ccccc1
",2.71842,0.909660882952,2.2662390946309685
"Cc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1C
",2.7271400000000003,0.865824198956,2.2730016707070746
"C[C@H]1CCC[C@@H](N(C)C(=O)CNC2=NS(=O)(=O)c3ccccc32)C1
",1.7622,0.908477765329,3.3160183759669573
"Cc1cnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1
",1.34122,0.682350465664,3.2222623590400987
"CN(C(=O)c1cccc(-c2nc(-c3cnccn3)no2)c1)c1ccccc1
",3.4702,0.543807581058,2.2630071692382163
"C[NH2+]C1CCC(NC(=O)c2cccs2)CC1
",0.9823,0.822968113669,3.209981585716225
"O=c1oc2ccc(Br)cc2cc1S(=O)(=O)N1CCCC1
",2.34,0.774099644225,2.278351509677151
"O=C1C[C@@H](c2ccccc2)N(Cc2ccc(OCC(F)F)cc2)CCN1
",3.3937,0.841623890682,2.7450494834599417
"C[C@H]1CCC[C@H](C)N1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1
",4.9752,0.5644563065420001,3.371122743505273
"Cc1ccc(S(=O)(=O)CCC(=O)NC[C@H]2COc3ccccc3O2)cc1
",2.11502,0.8395657362469999,2.5870469054973655
"O=C(Nc1cc(Cl)ccc1Cl)C1CCCCC1
",4.5122,0.8057424890800001,1.6349338895328636
"CCc1ncc(CN[C@H]2CCc3c2ccc(Cl)c3Cl)s1
",4.7894,0.83482397947,3.0871905262298247
"CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2
",4.6239,0.36748832993,3.370279913226629
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)c2ccc(-n3cccc3)nc2)C1
",2.4967,0.895997385606,2.8113920198424798
"O=C(c1ccncc1)N1CCCN(c2ncccc2C(F)(F)F)CC1
",2.8479,0.829709964171,2.1833786467941945
"CC(C)[NH2+]Cc1ccccc1-n1cnc2ccccc21
",2.4973,0.772432540875,2.8929940447283085
"Cc1cccc2nc(CNC(=O)C(=O)Nc3cccc(N(C)C(C)C)c3)cn12
",2.74222,0.6648898491849999,2.5500596156685797
"CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
",3.65818,0.576774195172,2.875854994280246
"O=C(CCSc1ccccc1F)NC[C@@H]1CCCN(c2ncccn2)C1
",3.1307,0.744782952453,2.7493629247554896
"CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1C
",3.7707,0.453135981356,2.241061090295261
"COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(C)=O)cc2)cc1
",3.0380000000000003,0.599052343999,2.489045192607252
"CCCCCC[C@@H](C)NC(=O)N1CCC(C(=O)N2C[C@@H](C)O[C@H](C)C2)CC1
",3.4027,0.673906557448,3.2231216421382776
"Cc1noc(C[NH+]2CCC[C@H]2C(=O)[O-])n1
",-2.32478,0.642436622798,5.3577010099542175
"CC1(C)S[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[NH2+][C@@H]1C(=O)[O-]
",1.0607,0.661639938652,4.369511883951509
"COc1cc([C@H]2Nc3ccccc3C(=O)N2CC(C)C)ccc1O
",3.6233,0.877429084835,2.744010731396175
"O=c1[nH]nc([S@@](=O)CCc2ccccc2)n1C[C@H]1CCCO1
",1.1007,0.875553220907,3.4247525464139823
"CC(C)[C@H](CO)NS(=O)(=O)c1ccc(C(=O)[O-])cn1
",-1.2597,0.711058299892,3.4539553990592586
"C[NH+]1CC[C@@H](NC(=O)C[C@H](O)c2cccc(F)c2)[C@@H]1c1ccc(F)cc1
",1.5328,0.7637675140449999,4.221106397469487
"c1cncc(CN2CCC[C@H](c3ccncc3)C2)c1
",2.8562,0.835733561192,2.4662993828649284
"COC(=O)[C@H]1CCN(C(=O)C[C@@H](C)c2cccc(F)c2)c2ccccc21
",4.0128,0.750930478741,3.0452216166518964
"CC(C)c1nc([C@@H](C)N[C@H](C)c2ccc([N+](=O)[O-])cc2)cs1
",4.5865,0.596936023563,3.1063843252601355
"Cc1ccn2c([C@@H]3CCCC[C@@H]3C(=O)[O-])nnc2c1
",1.06142,0.818180549345,3.6742732449312303
"CCCCNC(=O)Cn1ccc([C@H]([NH3+])C(C)C)c1
",1.3434,0.714637078697,3.588901542437176
"COc1ccccc1N(C)Cc1c(C)nn(C)c1Cl
",3.02692,0.852329189464,2.262001902104398
"C[C@@H]1C[NH+](C)CCN1CC1CCN(C(=O)CC2CCCCC2)CC1
",1.4142,0.8494907360100001,3.998293671728948
"Cc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1
",3.98882,0.5174921266579999,2.8297070787421763
"CC(=O)N1CCCN(C(=O)c2cn(C3C[NH2+]C3)nn2)CC1
",-1.9094,0.7319137039920001,3.2064224991805403
"O=[N+]([O-])c1ccccc1C[C@H](Cl)c1ccc(F)c(F)c1F
",4.5347,0.343998967402,2.81029567920578
"COc1cc2c(=O)[nH]c(CC(=O)c3cccc(C)c3C)nc2cc1OC(F)F
",3.57534,0.637120863136,2.5199945576496763
"CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](O)c2ccc(N(C)C)cc2)cc1
",1.4993,0.569757132395,2.4990241020955093
"CC[C@@H](C)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
",2.3268,0.849512388695,4.575138481963027
"CCOC(=O)c1c(C)oc2nc(COC(=O)[C@@]34CCC(=O)N3CCS4)nc(N)c12
",1.3988200000000002,0.713679570891,3.644648334320927
"COc1ccc([C@H](C)N(C)C(=O)Nc2cccc(N(C)C(C)C)c2)cc1
",4.7647,0.7762136786949999,2.6441609460818274
"CC(C)c1ccc(CS(=O)(=O)C[C@H](O)c2cccc(F)c2)cc1
",3.5975,0.854822643869,2.584660426310774
"C[C@H]1C[C@H]([NH2+]Cc2ccn(-c3ccccc3)n2)CN1c1ccccc1
",2.6031,0.7770864538210001,3.737049896557713
"[O-][N+]1=C(c2ccccc2)C(c2ccccc2)=[N+]([O-])[C@@H]2CCCC[C@H]21
",3.3104,0.618389542512,3.704338277557904
"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCCC1)c1ccccc1
",0.931,0.827326595755,4.04548467460828
"Cn1ccs/c1=N\C(=O)COc1ccc(N2CCCC2=O)cc1
",1.7197,0.863454959551,2.4596761366101987
"CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S
",-1.5401,0.52931419074,4.417341598065901
"CCOc1cccc2cc(-c3nnc(NC(=O)c4ccc(S(=O)(=O)C(C)C)cc4)o3)oc12
",4.3159,0.418757373802,2.520600203934398
"Cc1ccc(NC(=O)NCC(=O)N(C)C)s1
",1.26622,0.8464766924830001,2.4012525898384918
"CCOc1ccc(N(C[C@H]2C=c3ccccc3=[NH+]C2=O)C(=O)c2cccnc2)cc1
",0.4644,0.6662791488250001,3.6559808171854016
"Cc1ccc([C@](O)(CCNC(=O)Nc2nc3ccccc3s2)C(F)(F)F)o1
",4.15942,0.577981033199,3.0723656481419948
"CCc1nccn1-c1cncc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1
",3.2445,0.704093040882,2.956055712406844
"Cc1noc(CN2CCN(C(=O)c3cc4cccc(Cl)c4o3)CC2)n1
",2.73562,0.710867601527,2.367689697715104
"O=C(Cn1ncc(=O)c2ccccc21)Nc1ccc(C(=O)NC2CC2)cc1
",1.9274,0.729473238723,2.027371716083776
"CN(Cc1nc2ccccc2o1)C(=O)C[C@H](O)c1ccccc1
",2.9099,0.779972015617,2.6253554313057794
"Cc1[nH]c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2c1C
",2.52754,0.6596738777960001,3.93532579115225
"O=C(/C=C/c1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1F
",3.2603,0.378206779254,2.10537218401298
"C=CCNS(=O)(=O)c1cccnc1Cl
",1.1993,0.63464951023,2.342386658566632
"CCOC(=O)[C@@H](NC(C)=O)[C@H](O)c1ccccc1[N+](=O)[O-]
",0.696,0.46071681196,2.969268654439613
"Cc1noc(CNC(=O)C2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1
",1.75512,0.835536725472,2.1992510367630955
"Cc1ccc([C@@H](CNC(=O)c2ccc[n+]([O-])c2)N2CCOCC2)cc1
",1.43172,0.666604505079,2.8237293070960003
"Cc1ccc2[nH+]c(N)n(CC[C@@H]3CCCO3)c2c1
",1.91512,0.904502697036,3.908373230639084
"CCOc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)cc1
",4.1043,0.675784874611,2.753363528996916
"Cc1nc(-c2cccc(NCc3nc4c(s3)CCC4)c2)cs1
",4.67582,0.722593828231,2.4221931796719645
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1
",3.8505,0.705951865805,2.4258825981630423
"CCc1onc(C)c1NC(=O)N[C@@H]1COc2c(cccc2OC)C1
",2.67922,0.895796704724,3.1534232052261184
"CCC[NH+](CCC(C)C)CC1CC[NH2+]CC1
",0.3008,0.640009699251,5.703537700113845
"C[C@H]1SCC[NH+](Cc2ccc(N3CCOCC3)cc2)[C@@H]1C
",1.4319,0.919745061077,4.3609667862305335
"O=c1ccc([N+](=O)[O-])cn1CCn1cnc2ccsc2c1=O
",1.2281,0.538164231337,2.568973233117278
"COc1ccc(C2=NO[C@H](CCl)C2)c2ccccc12
",3.5802,0.782109312197,2.815325720737583
"C[C@H](c1ccco1)N(C(=O)NCc1cccc(N(C)C)c1)C1CC1
",3.7808,0.851940684975,2.8843570000528884
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)C1
",4.4283,0.538588609787,2.7922726653666667
"COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1
",3.6565,0.425848297906,1.897039966804124
"CCN1CCO[C@H](c2nc(-c3cccc(C[NH3+])c3)cs2)C1
",1.9452,0.944381795411,3.403758797278387
"CCc1nn(C)cc1C(=O)NCCc1cccc(F)c1
",2.0941,0.911723333011,2.196510850336491
"CC(C)[NH+]1CCCN(C(=O)N[C@H]2CCC[C@@H]2CNC(=O)OC(C)(C)C)CC1
",1.3884,0.693991513191,4.374754556899194
"CC(C)N(C)C(=O)CSCc1cc(=O)n2ccsc2n1
",1.856,0.85106622012,2.675139571615213
"CC1CCN(C(=O)c2ccccc2NC(=O)[C@H](C)c2ccsc2)CC1
",4.3624,0.847321218957,2.6316669831523387
"C[C@@H]1CCCC[NH+]1CCNc1ncnc2onc(-c3cccc(Cl)c3)c12
",2.8074,0.715787221507,4.2376392834479715
"CCCNC(=O)N[C@@H]1CC[NH2+]C1
",-0.9687,0.529057203025,4.257079926444844
"O=C([O-])c1ccc(N/C=C\C(=O)c2ccco2)cc1
",1.4516,0.6528607305340001,2.728779712755287
"Cc1nn(C)c(N[C@H](C)c2ccc(C#N)cc2)c1[N+](=O)[O-]
",2.6815,0.684850060924,2.861766934266507
"CC1=C2C(=O)N=C([C@@H](C)Oc3cc(F)ccc3[N+](=O)[O-])N=C2S[C@H]1C
",3.2902,0.593895762809,4.127405552666311
"CC(C)CN(C)C(=O)c1cc2ccccc2c(Cl)n1
",3.6162,0.781971499339,2.2150794168972983
"NC(=O)c1ccc(N2CCN(Cc3cnc(-c4cccnc4)s3)CC2)cc1
",2.6262,0.735190367213,2.237146409744547
"CCn1cnnc1CNC(=O)CCCn1ccc2cc(Cl)ccc21
",3.0027,0.708079522932,2.443459559842861
"C[C@@H]1CCC[C@H](OCc2cccc(NC(=O)N(CCO)C3CC3)c2)C1
",3.7705,0.7664871413680001,3.0317599723973663
"C=CCn1/c(=N\C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(C)ccc21
",3.73192,0.595412951761,2.481032423376483
"C[NH2+][C@H](c1ccc(F)c(C)c1)[C@H]1CCO[C@]2(CCOC2)C1
",1.95412,0.929795529071,4.920205140882552
"CC[C@H](C)NC(=O)COc1ccc([C@@H](C)[NH2+]C)cc1
",1.2343,0.7882762059890001,3.4019771897044047
"O=C(NC[C@@]1(O)CCSC1)c1ccc(OCC(F)(F)F)nc1
",1.6205,0.862352602042,3.314561358749243
"CC[NH+](CC)[C@H](C)CNC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
",0.9964,0.7857292084340001,3.4292050327573804
"CNC(=O)c1cc(Cl)ccc1NCC(=O)NCc1ccc(C)c(F)c1
",2.87542,0.733009415622,2.026356252899051
"CCC[C@@H](C[NH3+])[C@@]1(O)C[C@H](C)CC[C@@H]1C(C)C
",2.4679,0.7637105554350001,4.636169664767352
"O=C(Cc1ccc2c(c1)CCCC2)NCC1(O)CCSCC1
",2.4822,0.895462701993,2.5882185494944494
"COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c1c(C1CC1)nn2C
",4.6061,0.599204258904,2.4220271559090847
"CC(C)CC1(CNC(=O)NCc2ccc([S@@](C)=O)cc2)CCCC1
",3.8297,0.760588894908,3.1011216383996185
"COc1ccc2nc([C@@H]3Cc4[nH]cnc4C[NH2+]3)[nH]c2n1
",0.0504,0.630414117592,4.4432037424516055
"COc1ccc(C2=C[C@H]([C@H]3Nn4c(nnc4-c4ccccc4)S3)N=N2)cc1
",3.8045,0.726485610492,3.797794045296016
"Cc1cccc(C(=O)NCC(=O)NCCc2ccc(F)cc2C)c1
",2.53124,0.8545952211419999,1.8539838946903624
"Cc1cccc([C@H](C)[S@](=O)Cc2nc(-c3cccs3)oc2C)c1
",5.02984,0.6243416788080001,3.445981273591591
"CC1(C)C[C@]2(C[NH+]=C(N)O2)C(C)(C)O1
",-0.8718,0.558393218549,5.6199224863666135
"CC[C@](C)(C[NH3+])[C@H](O)c1cccc(OC(C)C)c1
",2.1654,0.817591355046,3.745463124834525
"CN(C)c1ccc(CNC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1
",2.9462,0.6224611576910001,2.203865181771354
"CCOC(=O)[C@@H]1[NH+]=c2c(C)cccc2=C1c1ccccc1
",-0.16047999999999998,0.819219060904,3.5084651528899897
"CN1CCN(C(=O)c2ccc(-n3cncn3)nc2)[C@@H](c2ccccc2)C1
",1.7912,0.727030397407,2.7831347871036662
"CC[C@H](C)NC(=S)Nc1cccc(Cl)c1
",3.4249,0.778331171689,2.2508320621435374
"COC(=O)c1oc([C@@H](C)[NH+]2CCC[C@H](CNC(=O)C(C)(C)C)C2)cc1C
",1.89282,0.786703661091,4.643064422511168
"Cc1cccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)n1
",2.24172,0.890982441267,2.445270825672189
"C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O
",3.1379,0.7729875982459999,3.5623331880099984
"O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)N1CCCC1
",3.282,0.629201133186,2.042930645832927
"Cc1ccc(NC(=O)CCc2ncc(-c3ccc(C)c(C)c3)o2)c(O)c1
",4.54376,0.633234935736,2.172232018441532
"Cc1ccsc1C[NH2+][C@@H]1C[C@@H](C)c2c(C)ccc(O)c21
",3.3824400000000003,0.874944113924,4.288226818409871
"COC(=O)C[C@H](NC(=O)[C@H](O)c1ccccc1)c1cccs1
",2.2021,0.802793286679,2.8452133327043043
"N#Cc1ccc(C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1
",3.23916,0.8560560178100001,2.158620131380305
"CC[C@@H](Nc1cccc(C(=O)OC)n1)c1ccc(F)cc1F
",3.7096,0.8316458389820001,2.702926806416329
"CC[C@](C)(C[NH3+])[C@@](C)(O)C(OC)OC
",0.0145,0.618965948155,4.8013372680512285
"Cc1c(C(=O)OCc2nc3ccccc3o2)cnn1C(C)C
",3.27062,0.67991256617,2.3960347715788166
"CCN(CC)[P@]1(=S)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C
",4.2081,0.721477566055,3.8872812003531654
"Cc1cc[nH+]c(NCC2(CC(C)C)CCCC2)c1N
",3.40972,0.836875630294,3.874333413771252
"CCCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@H]1c1ccccn1
",4.2424,0.55245083772,3.4745049299114013
"Cc1ccc(/C=c2\s/c(=C(\C#N)C(=O)C(C)(C)C)n(C3CC3)c2=O)o1
",2.2644,0.847045991669,3.0064333257288816
"CN(C)C(=O)Oc1ccc(C2CCCCC2)cc1
",3.7947,0.771243815274,1.9120262857204209
"Cc1c(Cl)cccc1NC(=O)[C@]1(C)Oc2ccccc2NC1=O
",3.37672,0.813458589764,2.6922904400470387
"COC(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)nc1
",2.9642,0.797567613045,2.755040114246597
"O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1nnc2n1CCCCC2
",1.49,0.718548387115,2.4709290777094943
"O=C(Cc1ccc(Cl)cc1)NC1CCCC1
",2.9413,0.8528178292759999,1.5815143616359588
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](Oc2cccc(OC)c2)C1
",-0.3015,0.8307848813809999,4.127608961267016
"CCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n3[nH]c(=O)cc3n2)cc1
",3.83094,0.403011293537,2.514988116022309
"CCN1CCN(c2nc(NC[C@@H]3CCCO3)c3ccccc3[nH+]2)CC1
",1.7817,0.904125929317,3.642648070089765
"COc1cccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3csnn3)CC2)c1
",3.0938,0.758925661869,2.8733015089241007
"O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1C=CS(=O)(=O)C1
",1.8942,0.7077879188940001,2.9861144578585943
"CCC[C@H](C)N(C)C(=O)c1ccc(Br)cc1N
",3.2919,0.852270746303,2.665988114298377
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N(C)CCC(C)C
",2.7537,0.815506405841,3.764657834666052
"C[C@@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1ccccc1Cl
",4.2,0.6906954734909999,2.3777889224806152
"Cc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1
",4.18722,0.665465073927,1.7322672573845797
"COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C)C(=O)Nc3nc(C)cs3)cc12
",2.70702,0.599349608802,2.8300191866035345
"C=CCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",1.4013,0.4575600102570001,2.1645650433790173
"C[C@H]1S/C(=N\c2ccc3ccccc3c2)NC1=O
",3.0788,0.841243284438,3.185992757266304
"Cc1cc(Cl)cc2sc(N(CCC[NH+](C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc12
",3.34772,0.448866810166,3.1434379984443033
"CC[C@@H](C)N[C@@H]1CCCCC[C@@H]1[NH3+]
",1.3177,0.646741666917,4.100711276462928
"O=C(CCn1cnc2sccc2c1=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1
",4.9786,0.4394948196190001,2.7069733144853743
"CC(C)c1cc(C(=O)Nc2cccc(OCC(F)(F)F)c2)nn1C
",3.7369,0.8754316861120001,2.405594697481142
"S=C(Nc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)CC1
",5.5261,0.569192470653,2.1126010781155244
"Fc1ccc2c(c1)[C@H]([NH2+]Cc1ccc(-n3cncn3)cc1)CCS2
",2.7069,0.7900277225300001,3.7192656690588906
"Cc1ccc2c(c1)NC(=O)c1cccnc1N2
",2.69932,0.7211641621279999,2.305779925639616
"CCN(Cc1cccc(C)c1)C(=O)CC[C@@H](C)O
",2.50452,0.840185367757,2.44638474494895
"COc1ccc(OC)c(CNC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)c1
",1.475,0.643444135495,2.3249190792469285
"Cc1nn(CC(C)C)c(C)c1CC(=O)O[C@H](C)C(N)=O
",1.11544,0.8016401646019999,2.8026993396835778
"CC(C)OCC[NH+]1CCCC[C@@H]1[C@@H](C)O
",0.2296,0.7065628771570001,5.112360273775842
"COc1cc(C#N)ccc1OC(=O)COC1CCCCC1
",2.82158,0.611441080428,2.173619774278324
"C[C@H]1[C@@H](C)SCCN1c1ccc2cc(C#N)ccc2n1
",3.4366800000000004,0.786803517497,3.447844010428378
"CCCS(=O)(=O)/N=C(\[O-])c1ccc(C)cc1F
",0.98082,0.605373232394,3.0714973510713257
"COc1cc(CN2CCC[C@@H]2c2nncn2C)c([N+](=O)[O-])cc1O
",1.7746,0.660961468606,3.1716564260000766
"CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc2c1
",3.1378,0.562252607822,2.183504183616243
"O=C(c1scnc1C1CC1)N(Cc1ccco1)Cc1ccco1
",4.0491,0.6598192318639999,2.705204296509999
"O=C([O-])c1coc2c1/C(=N\Nc1ccccc1)CCC2
",1.7956,0.8677958901620001,2.9705468298741966
"CCSCC[C@@H](C)N(C)C(=O)c1ccc(=O)n(C)n1
",1.384,0.7481399376800001,3.166681426208582
"CC[C@@H]1CCCC[NH+]1CCNC(=O)NNc1cccc(F)c1F
",1.4383,0.603854338324,4.3827928712247255
"Cc1nn(C)c(Cl)c1S(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2
",1.45902,0.7227173931149999,4.4192198407824295
"O=C(NCc1ccccc1Cl)Nc1ccc(C(=O)NC2CCCC2)cc1
",4.3341,0.7009313798190001,1.799175335617505
"CCOC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1
",3.1752,0.6135513461850001,2.6905176906493065
"COCCCNC(=O)N[C@H]1CCN(c2c(F)cccc2F)C1=O
",1.4058,0.7843185521089999,2.8162481323547315
"CCc1ccc(N)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.4978,0.8706968376559999,2.977245225003278
"C[C@H](CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1
",3.3944,0.469911052067,3.016769492297839
"COc1cc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)ncn1
",0.8634,0.8645111143369999,5.316811420098392
"Cc1ccc([C@@H](CNC(=O)Nc2nccs2)N2CCOCC2)o1
",2.23952,0.877355615838,2.9103672985430205
"Nc1cc(F)cc(Br)c1O[C@H]1CCCCNC1=O
",2.2179,0.8244363937770001,3.141064650757428
"O=C1C(=O)N(C2CCCCC2)C(=O)N1CCOc1ccc(Cl)cc1Cl
",3.4957,0.562076492393,2.2439145328799395
"Cn1c(=O)c2ccccc2n2c(CNc3cccc(Br)c3)nnc12
",2.9558,0.584529538424,2.3029792922843324
"Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)[O-])o1
",1.85732,0.842073325985,3.42204592081627
"O=C(C1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1)N1CCCCCC1
",1.9341,0.899730971839,3.1562013464534058
"Cc1ccc(Nc2[nH+]c3ccccc3c(=O)s2)cc1
",3.1276200000000003,0.766149085496,3.1516601323357065
"CCOc1ccc(N)c(S[C@@H]2CCCNC(=O)C2)c1
",2.4283,0.831360637587,3.059805860597722
"CC[C@@H](Nc1ncc(C)c(-c2cnn(C)c2)n1)[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1
",-1.87526,0.5265309107280001,4.6678195273139975
"COC(=O)c1ccc(NC(=O)c2ccc(OCc3nc(C)cs3)cc2)cc1
",4.06942,0.626472745052,1.901128958841019
"CCCNC(=O)NNc1cccc(Cl)c1C
",2.68452,0.707309367357,2.093825748075604
"COc1cccc(/C=C/C(=O)Nc2nc(C3CC3)cs2)c1
",3.681,0.833591863544,2.208754389662939
"CC(=O)Nc1ccc(Br)cc1NC(=O)[C@H]1CCO[C@H]1C
",2.7710000000000004,0.88331689434,3.1268179522760047
"O=S(=O)(NC[C@H]1CN2CCCC[C@@H]2CO1)c1cccc2cnccc12
",1.7664,0.905177233772,3.2321546383912216
"CC(C)C[NH+]1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1
",-1.6423,0.564524762808,4.2977363465239415
"Cn1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cn1
",3.2198,0.610411066013,2.3142361006933156
"O=C(N1CCC[C@@H](O)C1)C1(c2ccc(Cl)cc2)CCCC1
",3.1351,0.899447609639,2.7057620759669128
"Cc1ccc2c(COC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(=O)oc2c1
",3.67504,0.298639685263,2.1658775663867367
"Cc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1
",2.07634,0.8891696786650001,2.830417175767634
"C[C@H](CCl)CS(=O)(=O)[N-]c1ccccc1[C@@H](C)O
",2.9498,0.811450802747,4.308052547911449
"Oc1ccc(Br)cc1C1Nc2cccc3cccc(c23)N1
",4.8441,0.567303387537,2.4897508083262423
"CC(C)CS(=O)(=O)CCC(=O)N1CCCc2cc(Cl)cc(F)c21
",3.2192,0.796254817988,2.630476497539592
"c1cncc(CCNc2ncnc3c2CCC3)c1
",2.0149,0.892295958619,2.276548759325248
"COC(=O)C[C@H](NC(=O)c1cccc(NC(C)=O)c1)c1ccccc1Cl
",3.3326,0.7455553917000001,2.3873190988445567
"CCS[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(F)ccc1OC
",2.9533,0.790549890881,3.1129593633377937
"O=C1C[C@@H](Nc2ncnc3sccc23)CN1Cc1ccccc1Cl
",3.5577,0.7557661885770001,2.880601149634652
"C[C@@H](C#N)CSc1ccccc1NC(=O)c1cc(F)ccc1F
",4.46888,0.7864186614990001,2.656824815047038
"O=C(Nc1cccc(OCc2ccccn2)c1)c1cc(-c2cccnc2)on1
",3.9629,0.531888264456,2.1800863213077037
"CCC(CC)(CO)CNC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.3376,0.666872526827,3.5868392617572717
"COc1cccc(CSCc2csc(NC(C)=O)n2)c1
",3.5435,0.865556499356,2.111442111180912
"Cc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@H](C)C1
",2.95452,0.792528099958,2.5135436215555518
"C[C@@H]1OCC[C@H]1C(=O)N(C)CCN1CCOC1=O
",0.322,0.743335628573,3.643427009449909
"CC(=O)Nc1ccc(C#CC2(NC(=O)C3CCCC3)CCCCC2)cn1
",3.4008,0.8020054286399999,2.6668639510021226
"CS(=O)(=O)Cc1nc(CN2CC=C(c3cccs3)CC2)cs1
",3.0385,0.8187631009020001,2.7580024780658783
"Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c12
",5.08582,0.407899004426,3.0115694780276887
"Cc1cc(C(=O)Nc2ccccc2)ccc1-n1cnnn1
",2.22302,0.799636493827,1.8684398373300264
"CCCC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(C(C)(C)C)C1
",4.0767,0.877603799465,3.0088040030735206
"O=C(N[C@H](N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1cc2ccccc2oc1=O
",2.6198,0.420538317743,3.879040130305997
"CCCC[C@@H]([NH3+])Cc1ccc(OC)c(Br)c1
",2.8009,0.852485484942,3.1807494483655923
"COc1cc(C[NH+]2CC[C@@H]3[C@H](CCCN3C3CC3)C2)ccc1OC(C)C
",2.514,0.844108996728,4.311645610512357
"Cc1c(Cl)c(C(=O)N2C[C@@H]3CC[C@H](C2)[NH+](CC2CCC2)C3)nn1C
",1.30132,0.901762057914,5.364937491399244
"[NH3+][C@H](c1ccc(F)c(F)c1)c1ccc(F)cn1
",1.8302,0.858704570767,3.3306433025144155
"[NH3+][C@@H](c1c(F)cccc1F)[C@@H]1CCc2cccnc21
",2.3728,0.886110541791,3.6936117064696914
"COCCCN1CNC2=N[C@@H](c3ccc(OC)cc3OC)n3c(nc4ccccc43)N2C1
",2.6331,0.568924677638,3.4840017860200114
"COCc1ccc(C[NH+]2CCNC(=O)C2(C)C)cc1
",0.1263,0.831886618935,3.960330824313252
"C[C@](O)(CNC(=O)C(=O)Nc1cnc2ccccc2c1)c1ccsc1
",2.2587,0.627559857519,2.982081934398275
"CCCCc1nnc(NC(=O)CCc2ccc(Cl)cc2)s1
",4.1054,0.8026279843520001,1.9532905435090908
"C[C@@H](OC[C@@H]1CCCO1)C(=O)N[C@@H]1CCCOc2c1ccc1ccccc21
",3.7538,0.846554187642,3.3429377511937783
"Cc1cc(C)c(NC(=O)CNC(=O)NNC(=O)c2ccccc2)c(C)c1
",2.19456,0.635330843974,1.97784872023289
"C[NH+](C)[C@@H](CNC(=O)NNc1ccc(F)cc1)c1ccc(F)cc1
",1.4767,0.610546570971,3.4016100425327984
"COc1cc(OC)c(-c2cnc(CNN(C)C)s2)cc1OC
",2.4021,0.790033996397,2.656058035623074
"CC(C)(C)c1nc(CSc2nnc([C@H]3COc4ccccc4O3)o2)no1
",3.5549,0.6197585552170001,3.2586568680753265
"Cn1cc([C@@H]2CN(Cc3cccc4cn[nH]c34)CCO2)cn1
",1.8699,0.8067145967730001,3.1983137653842224
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)[C@H]1COc3ccccc3C1)CC2
",0.5157,0.8366344354459999,5.1697850524177005
"Cc1cccc(C)c1OCC(=O)Nc1cccc(C(=O)NC[C@H]2CCCO2)c1
",3.22974,0.758774658614,2.454176769428175
"Nc1ccc(-c2nc(-c3cccc(Br)c3)no2)cc1
",3.7483,0.7101446546179999,1.9379314610070344
"C/C(=C\C(=O)OCc1ncc(Cl)n1C)c1ccccc1
",3.2202,0.631458832513,2.4457885975892406
"CCC(CC)c1nnc(NC(=O)CNC(=O)NC)s1
",1.3092,0.742201975293,2.484839771926884
"O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)nc1
",4.496,0.610136365764,2.146702974878618
"C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N\O
",1.0665,0.401136655626,3.1259784693446138
"COc1ccc(NCc2ccc(C(=O)[O-])cn2)cc1Br
",1.8283,0.90782228439,2.4904795316551755
"Cc1ccccc1-n1cccc1/C=C1\C(=N)N2N=C(COc3ccccc3)SC2=NC1=O
",4.48389,0.566111021651,2.7976332064157887
"CCCn1cc[nH+]c1C[C@H]1CCCC[C@@H]([NH3+])C1
",1.4455,0.7783740985140001,5.097072463571705
"CSc1nc(C2CC2)cc(C(=O)NC2CCC(O)CC2)c1C#N
",2.58588,0.826219899156,2.6657400133584503
"CCN(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
",3.9646,0.763519442486,2.2190316205580665
"COc1cc(C(=O)Nc2ccccc2C)c([N+](=O)[O-])cc1OC
",3.17272,0.665887675867,1.7867002125342744
"C[C@@H](NC(=O)Nc1ccccc1)C(=O)NCC1(c2ccncc2)CC1
",2.4396,0.756168563624,2.6517829094795324
"COc1cccc(NC(=O)[C@@H](C)Sc2nnc3n2CCCCC3)c1
",3.1324,0.831278045413,2.590555272902689
"Cc1ccccc1[C@@H](C)[NH2+][C@H](C)c1nc2cc(Cl)ccc2n1C
",3.92072,0.747725129116,3.635722808354904
"CC1=C(C)C[C@@H](C(=O)NNC(=O)c2sccc2C)[C@@H](C(=O)[O-])C1
",0.93002,0.64340323723,3.7338277633797183
"O=C(Cc1ccc(Br)cc1)Nc1nnc(C2CCCCC2)s1
",4.5295,0.8108842290009999,2.1007106168021408
"Cc1ccc([C@H](C)NC(=O)C(=O)Nc2ccccc2OC(C)C)o1
",3.19112,0.812990300819,2.621577133650636
"COc1ccc([C@H]([NH2+][C@@H]2CCCc3c2cnn3C)C2CCOCC2)cc1
",2.5374,0.894130585027,4.020462360371049
"Cc1cccc2c1=[NH+][C@H](CN(C)C[C@@H]1C=NN=C1c1ccc3c(c1)OCO3)[NH+]=2
",-2.49948,0.639463215897,4.943849357013715
"Cc1cc(CCCC(=O)N2CC[C@H]3CCCC[C@H]32)c(C)s1
",4.47874,0.7680754728020001,3.11532381927478
"C[C@@]12CC3CC(CC(=O)C(C#N)C#N)(C1)C[C@](C)(C3)C2
",3.60556,0.7666737379430001,5.722537066140133
"CC[C@H]([NH3+])[C@@H](N1CCN2C(=O)NC[C@@H]2C1)C(F)(F)F
",-0.3528,0.769241038733,4.594318433779524
"CCCc1nnc(NC(=O)[C@@H](C)NC(=O)/C=C/c2ccccc2)s1
",2.6472,0.753762230568,2.6308530694795143
"Cc1ncsc1CN1CCN(Cc2scnc2C)CC1
",2.53424,0.8672233104610001,2.5731407290784407
"Cc1nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C[C@@H]2CCCO2)c1C
",3.21402,0.725805352985,3.618227499434246
"COc1ccc(NC(=O)CSCC(=O)Nc2ccccc2Cl)cc1
",3.659,0.765387857303,1.711288460098615
"CSc1ccc(C[NH2+]C[C@@H]2CCCO2)cc1
",1.6509,0.7960193975200001,3.7237500732726
"Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)nc12
",4.78212,0.404406236294,2.3727862890425917
"CC(C)N(Cc1ccccc1)S(=O)(=O)C[C@H](C)CCl
",3.1017,0.716742827211,2.8836959058465896
"O=C(NCCC1=CCOCC1)N1CCC(OCc2ccccc2F)CC1
",3.2531,0.7777645210199999,2.62296066355273
"O=C(NNC(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccc(F)cc1Br
",3.292,0.770774945562,2.906118490777517
"C[C@H](NC(=O)CN(C)C(=O)c1ccccc1)c1cc2ccccc2o1
",3.3822,0.7616505835680001,2.433505119663716
"CN1CCO[C@@H](C(=O)c2cnc3ccccc3c2)C1
",1.7481,0.773465078988,2.8245799864718477
"C[C@@H](OCC(F)(F)F)C(=O)N[C@H](C)c1ccc(-c2ccncc2)cc1
",3.8932,0.829923672534,2.9145000637817944
"Cc1nnc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@H]2c2ccco2)s1
",4.94782,0.499968139761,3.719934581231151
"CCCCCNC(=O)C[C@@H]1CSc2nc3c(cnn3-c3cccc(C)c3)c(=O)n21
",3.23392,0.469276647181,3.0332078441551364
"COc1ccc(OC)c2[nH]c(C(F)(F)F)nc12
",2.5989,0.883041528678,2.4170973510713254
"COc1cccc(CSc2nnc(-c3ccc(Br)cc3)n2N)c1
",3.7223,0.515503854629,2.0385894233234847
"O=C([C@H]1CSCN1C(=O)CCCc1cc(F)ccc1F)N1CCCC1
",2.8114,0.7972733476100001,2.8741891933365213
"NC(=O)c1cc([N+](=O)[O-])cn(C[C@@H](O)COc2cc(Cl)ccc2Cl)c1=O
",1.6021,0.5377936461,2.9200628900533503
"CCOCCS(=O)(=O)Cc1cc(=O)n2c(C)cccc2n1
",0.95422,0.7533614957350001,2.5981224002730183
"C[C@@H]1CCCC[NH+]1CCNC(=O)CCCn1c2ccccc2c2cnn(C)c(=O)c21
",1.2419,0.622926607799,4.099683426571855
"CC(C)S(=O)(=O)c1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1
",4.4932,0.621673432217,2.226722139186677
"C[C@H]([NH2+]Cc1cc(C(=O)[O-])cs1)c1ccsc1
",0.9977,0.890743426957,4.591160998913762
"O=C1CCc2ccccc2CN1
",1.249,0.616423822814,2.0065455174517943
"CCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C1CC1
",4.6249,0.572700745062,2.424052258694429
"Cc1cc(Cn2ccc([C@@H]([NH3+])C3CC3)c2)n(C)n1
",1.27132,0.8762782078620001,3.9349698815266576
"C[C@H]1C[C@H]1C(=O)N1C[C@H](CCN2CCCC2=O)c2ccccc21
",2.7853,0.852409585973,3.4171220094871066
"O=C(c1cccnc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",1.8401,0.842722349311,2.1422820054074108
"Cc1nc2cc(N[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)ccc2o1
",4.88212,0.662371029855,2.5929657256556453
"C[C@H](N(C)C(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1)C1(C)CC1
",3.6424,0.871451916443,3.821640555280181
"O=C(N[C@@H](Cc1ccccc1)C1CC1)c1ccc(-c2ccccc2)[nH]c1=O
",3.793,0.682849844247,2.561222523881641
"CC(C)c1ocnc1C[S@@](=O)Cc1nnnn1-c1ccccc1
",2.2226,0.68997260798,3.4683218648722134
"CC(C)N(Cc1nnsc1Cl)c1ccc(F)cc1
",3.7456,0.8318620228229999,2.5667428106072996
"Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(Cl)cc1Cl)C(=O)N2
",3.71452,0.806246803517,2.768990096640445
"O=C(NCC1(c2cccc(C(F)(F)F)c2)CC1)C(=O)Nc1ccccc1F
",3.631,0.6124060145579999,2.2686116167236765
"C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(C#N)ccc1Cl
",3.48936,0.911130772295,2.4613668823547297
"COc1ccc(O)c([C@@H](C)[NH2+]CC(C)(C)S(C)(=O)=O)c1
",0.8484,0.8289885783759999,3.801046972819672
"CCOc1ccc(OCC(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)cc1
",3.652,0.546029358358,2.2390437036023982
"O=c1oc2cccnc2n1CC[NH+]1CCN(c2ccc(Cl)cn2)CC1
",0.443,0.746428613156,3.6025705196329127
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncoc1C(C)C
",0.9062,0.830213464948,3.715675118698488
"O=C(NCCC[NH+]1CCC[C@H](Cn2ccnn2)C1)C(F)(F)F
",-0.3584,0.729479969431,4.664593481587677
"CC(=O)NCC(=O)NCC1([NH+](C)C)CCOCC1
",-2.0676,0.563385180938,3.6512750806229977
"O=C(NC1CCCCC1)c1nccnc1-c1nc2ccccc2s1
",3.8158,0.7639635462100001,2.2601242449434316
"C[C@]1(c2ccccn2)NC(=O)N(Cc2ccc(F)cc2)C1=O
",2.1879,0.886399169138,2.568809306518027
"CC(C)(CNc1c(N)ccc(F)c1F)S(C)(=O)=O
",1.7821,0.8294545031530001,2.8558495397042893
"O=C(c1cc(CC2(NCc3ccccc3Cl)COC2)no1)N1CCCCC1
",3.0554,0.812432761268,2.669553772488909
"Cc1nc(-c2cccc(-c3nc4ccsc4c(=O)[nH]3)c2)cs1
",4.08352,0.581410741743,2.4698728764175257
"CC(C)CNC(=O)CNC(=O)Nc1cnn(-c2ccccc2F)c1
",1.9051,0.758926967015,2.202020404449261
"C[C@H]1COCCN1C(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.6334,0.8614371740260001,3.0890576654286264
"CC(C)n1cc2cc(NC(=O)C(=O)NC[C@]3(C)CCCO3)ccc2n1
",2.241,0.8351733842769999,3.313709911491607
"C[NH+](C)CCOc1ccc(CNC(=O)Nc2ccccc2F)cc1
",1.6707,0.7283364149279999,2.6134773741257646
"COCCNC(=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
",2.0599,0.660803749689,2.080865049003597
"Cc1ccc(C)c([C@@H]2CN(C(=O)c3cn(C)nc3C(C)(C)C)[C@H](C)CO2)c1
",3.93664,0.778350859422,3.524776887761768
"COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)C)c2)c([N+](=O)[O-])c1
",4.1209,0.554631821183,3.0658197862385386
"CCOC[C@@H]1CCN(C(=O)c2cnn([C@H](C)CC)c2C2CC2)C1
",3.2301,0.762870964578,3.3752160775856748
"CC(C)NC(=O)Nc1cccc(C(=O)N[C@H](C)c2ccc(Cl)s2)c1
",4.4224,0.701980091768,2.508691119664622
"Cc1cc(=O)oc2cc(NC(=O)c3ccccc3SCC(=O)N(C)C3CCCCC3)ccc12
",5.23692,0.384179020474,2.395717968475042
"Cc1onc(-c2ccccc2)c1C(=O)OCc1ccc(Cl)cc1
",4.6604199999999985,0.624870239583,1.8489097030437645
"Cc1cccc(C)c1NC(=O)Nc1cccn(Cc2ccc(Cl)cc2)c1=O
",4.81084,0.650821082829,2.0347619942266846
"Cc1ccsc1CNC(=O)C[NH+]1CC(C)(C)C1(C)C
",1.37602,0.8678870791509999,4.197353824398626
"O=C1/C(=C/Nc2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1c1ccccn1
",3.5582,0.495808129268,2.3614452121177045
"CNC(=O)[C@@H]1CCC[NH+]1Cc1cccc(NN)n1
",-1.3395,0.415934151018,4.678213181395611
"Cc1c([C@@H](Nc2ccccc2Br)C(N)=O)cnn1C
",2.12952,0.90857692444,2.8791292333787872
"O=C([O-])c1cc(/C=C/c2cc3ccccc3s2)ncn1
",2.2252,0.739967994834,3.0679688457893164
"Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1
",5.173780000000002,0.237291043525,2.5370960721801024
"O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(F)cc1
",3.785,0.342604199138,3.2812869036767514
"O=C(c1cccc(Cl)c1)[C@@H]1CCOC2(CCCCC2)C1
",4.6522,0.708733173047,3.3047328125617206
"Cc1ccc(CNC(=O)CSCc2c(C)nn(C)c2Cl)cc1
",3.2399400000000003,0.8658723853200001,2.173603558952204
"Cc1ccc(-c2nc(Cl)cc(-c3ccccn3)n2)cc1
",4.16742,0.636170442776,1.9886707025532413
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccccc2N2CCCCCC2)C1
",3.7004,0.788496662969,2.817633688306272
"COc1ccccc1[C@H](NC(=O)C[C@H]1CCC[C@H](C)C1)c1noc(C)n1
",3.80862,0.824497499041,3.4800025751693227
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)c1ccc[nH]1
",3.34102,0.547951584718,2.3791637636491707
"CCc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)no1
",1.46988,0.8370874467120001,2.561835928124477
"CNC(=O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC
",2.6982,0.8025506877509999,2.020411828985935
"CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C1CCCCC1
",2.995,0.82237363534,2.1405303436934364
"O=C(c1ccc2[nH]cnc2c1)N1CCC(Oc2nc3c(F)cc(F)cc3s2)CC1
",4.1344,0.526238923478,2.704915470971775
"CCOC(=O)C1(O)CC[NH+](Cc2ccco2)CC1
",-0.2475,0.752138808037,3.937653435041688
"CS(=O)(=O)N1CCCC[C@H]1C(=O)O[C@@H]1CCc2ccc(Cl)cc21
",2.6846,0.776819393758,3.1701026160472123
"COc1ccc(C(=O)NC(=O)COC(=O)[C@H]2C[C@@H]2C)cc1
",1.1508,0.833407632908,2.557693292958989
"O=S(=O)(Cc1coc(-c2ccccc2)n1)c1nc(-c2ccccc2)cs1
",4.439,0.488182762622,2.3835588416903817
"CCc1ccc(CCNC(=O)NCCC(=O)N(C)C)cc1
",1.569,0.8080804979549999,1.891137784888402
"C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
",5.364,0.413353024394,2.5531750002839644
"CCC1(CC)C[C@@H]1C(=O)N1CCOc2ccc(C[NH+]3CCC(C(=O)OC)CC3)cc2C1
",2.2018,0.7067044352449999,4.19635327801826
"C#CCOc1ccc(NC(=O)C(=O)N[C@@H](c2nccs2)C2CC2)cc1
",2.3611,0.616252212297,3.020156907312685
"COc1ccc(OC)c(COc2ccc(Cl)cc2[N+](=O)[O-])c1
",3.8444,0.577482105796,1.8630138994313972
"O=C(Nc1ccccc1)C1CCN(C(=O)c2nc3c(F)cccc3s2)CC1
",3.9263,0.7205020745540001,2.117626553553998
"COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccnc3)nc21
",1.2783,0.569013634146,2.431992295504356
"O=C(Cn1ccnc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",1.3898,0.798847112271,2.3714503864076004
"CCNC(=O)CN[C@@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1
",-0.0033,0.665175538615,4.48833961516791
"CCS[C@@H]1CC[C@@]1([O-])CNC(=O)c1cccc(OC)n1
",0.8346,0.8547282100040001,4.002261708519761
"C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)c2occc2Br)C1
",1.7212,0.880639620458,4.878125573593791
"COc1ccccc1[C@H]1CCCN1C(=O)C(=O)Nc1cnc2ccccc2c1
",3.5456,0.6940937720360001,2.6297311284025344
"COC(=O)c1ccccc1N[C@@H]1c2ccccc2C(=O)N1c1cccnc1
",3.6393,0.701453622659,2.7111319913372607
"Cc1c(-c2ccnc(N3CC[NH+](C)CC3)n2)cnc2nc(-c3ccc4c(c3)OCCCO4)nn12
",1.05272,0.492599525784,3.536994323192247
"Cc1ccc(CC(=O)N2CCC[C@H](N3CCNC3=O)C2)cc1O
",1.25932,0.8916593409129999,2.822413731467158
"Cc1nnc(=O)[nH]c1N/N=C/c1cccc(OC(C)C)c1
",1.70652,0.649901384248,2.854807636077542
"C[C@H](CC#N)N(C)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",3.70478,0.8483273147050001,2.472334526876221
"Cc1ccc2c(CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)cc(=O)oc2c1
",3.20772,0.5505392697899999,2.748786355226992
"O=C(Nc1c(Cl)cccc1Cl)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
",4.7295,0.551284331739,2.7745200612350427
"O=C([O-])COC1(Cc2ccccc2)CCCCC1
",1.6985,0.801693719605,2.7242991538025656
"Cc1cc(C[C@H](C)N[C@H](C)c2ccc(N3CCOC3=O)cc2)n[nH]1
",2.9565200000000003,0.8470934052760001,3.308714043556609
"Cc1nsc(N2CCN(Cc3ccc(C)c(C)c3)CC2)n1
",2.78556,0.8672825915060001,2.20746438966294
"CCc1cccc(NC(=O)c2cn(-c3ccc(-c4noc(C5CC5)n4)cc3)nc2C)c1
",4.92282,0.463951312952,2.3376404365323875
"O=S(=O)(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccs1
",3.5862,0.726606792239,2.3341845067016447
"CC[C@H](OC(=O)[C@H]1CCN(C(C)=O)C1)c1ccc(F)cc1F
",2.8275,0.797896760019,3.029185094490906
"Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)NCCC(=O)[O-]
",-1.41708,0.658585368115,2.908813231288873
"CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
",4.2924,0.700398982026,1.835827664802041
"Cn1cnc2c1c(=O)n(CC(=O)Oc1ccc(-c3ccc(Br)cc3)cc1)c(=O)n2C
",2.4688,0.338447580869,2.351170736034893
"CCOc1cc(F)ccc1N[C@H]1CSCCC1(C)C
",4.168,0.861039746465,3.2132655122668075
"Cc1ccccc1OCC(=O)NCCC(=O)[O-]
",-0.36998,0.7573021081360001,2.2189382676016045
"CCC(=O)N1CCC([NH2+][C@@H]2CCCC[C@H]2Oc2ccccc2C)CC1
",2.64942,0.8884902686470001,3.8613133580961745
"COC[C@@H](C)NC(=O)N(C)Cc1c(C)noc1C
",1.46774,0.873326744266,2.850102150757428
"COCCNC(=O)[C@]1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCC[NH2+]C1
",0.815,0.7147343441859999,4.130812149844732
"Cc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)o1
",2.99052,0.647159425366,3.112886406536864
"Cn1c(-c2ccc(F)cc2)cnc1NC(=O)c1ccccc1
",3.4785,0.7862151534630001,1.9324200604834587
"COc1cccc(/C=N/c2cc(NC(=O)C(C)C)ccc2C)c1O
",4.05432,0.784446650593,2.2892321046893205
"COc1c(C)cc(CN(C)C(=O)CCC2CCN(C(C)=O)CC2)cc1C
",3.30914,0.7681925831470001,2.298351699647844
"O=C([O-])COC[C@@H]1CCCCO1
",-0.6779999999999999,0.589543256627,3.3552351300647523
"C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(N)=O)c1ccccc1
",2.1434,0.7661282042399999,2.4015445872010566
"COc1ccc(CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
",4.4554,0.656853309186,1.5385827283300555
"Cc1ccccc1NC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
",4.28282,0.7044234674500001,2.0226352193167902
"CCOC(=O)[C@H]1CCc2sc(NC(=O)c3cc4ccccc4[nH]3)nc21
",3.4696,0.6867810483939999,2.9196062301729238
"CCc1ccc(O)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])c1
",3.3035,0.403372018736,2.0472782689727964
"Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccccc3C)CC2)cc1
",5.17154,0.576798122529,2.0014388345345684
"COC(=O)CCC[NH+](C)[C@H]1CCO[C@]2(CCSC2)C1
",0.509,0.7634358927509999,5.503896617821053
"Nc1c(Nc2ccccc2)ncnc1N1CCCCCC1
",3.1828,0.8920955732889999,1.979694488918522
"Cc1ccc(O)c([C@@H]2CC(c3cccs3)=NN2)c1
",3.20082,0.8554996291399999,3.070707550165712
"Cc1cc(NCc2noc(-c3cccs3)n2)ccc1-n1cnnn1
",2.6943200000000003,0.594484956915,2.5850544724623905
"O=C(CN1C(=O)S/C(=C/c2ccccc2F)C1=O)N1CCOCC1
",1.7208,0.7828494469699999,2.228918776840697
"C[C@H](NCCc1nc2c(F)cccc2n1C)c1ccc(-n2ccnc2)cc1
",3.7914,0.549838848799,2.8862734114556052
"COc1ccc(NC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c(OC)c1
",4.4885,0.565187401271,2.078727022834548
"O=C(NC1CC1)c1ccccc1NCc1ncn(-c2ccccc2)n1
",2.7716,0.723314967553,2.219961878958518
"COc1ccc(Cn2nnnc2N)c(OC)c1
",0.3208,0.839485033075,2.2044146587636337
"C[C@@H]1CCN(C(=O)CCCOc2ccccc2Br)C[C@H]1O
",2.8374,0.8200191526459999,2.8792532325733435
"COc1cc(C)c([C@@H](C)NC(=O)CCn2cncn2)cc1OC
",1.87122,0.8483793092470001,2.6698445265855
"CCC(C)(C)n1nnnc1[C@H](c1ccccc1OC)[NH+]1CCSCC1
",1.5479,0.852725679235,4.160140005904234
"CC(C)NC(=O)CSc1ccc(N)cc1
",1.8855,0.610085233609,1.8763398730253067
"O=C(CNc1ccc(Br)cc1)Nc1cc(C2CC2)nn1-c1ccccc1
",4.5628,0.597756702331,2.1358916433098134
"CCOc1ccccc1NC(=O)C(=O)N[C@@H](C)C1CCCCC1
",3.1088,0.809305463646,2.4816151515855007
"Cc1cc(C)c(C#N)c(S[C@@H](C)CCCl)n1
",3.67962,0.591033536642,3.165550294031555
"CC[NH+](CC)[C@H]1CCN(C(=O)C(=O)Nc2cc(F)ccc2Cl)C1
",0.9432,0.812065915826,3.7789505362008846
"CC[NH2+]Cc1c(C)n[nH]c1-c1ccco1
",1.06142,0.796148355532,3.718782850467602
"CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1CC
",4.26454,0.442425373377,2.247751027925199
"CCCCCC[C@@H](O)[C@H]1CCc2cccnc21
",3.4427,0.747406969863,3.152168224953181
"O=C(NCc1nc2ccccc2s1)c1cccc(Cl)c1Cl
",4.5331,0.729271084841,1.966065928124479
"O=C(c1ccc(=O)oc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.1872,0.6935422735789999,2.0887666440998114
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)NNc3cccc(C)c3)C2)cc1
",3.29894,0.816662229216,2.4303851591356183
"Cc1nc(NC(=O)/C=C/c2c(Cl)cccc2Cl)sc1C
",4.71864,0.792343296593,2.2640296415452834
"C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@H]1CCC[C@H]1O
",3.161,0.7693779254559999,3.071497897937524
"Cc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
",4.03022,0.563394717912,1.6902054712407857
"COc1cccc(-c2ccc(Nc3cccc(C(=O)[O-])c3)[nH+]n2)c1
",1.6784,0.7784269966349999,3.273416081581992
"O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)c1n[nH]c(=O)c2ccccc12
",3.3192,0.512542004043,2.2943123523705657
"Cc1ccc(C(=O)N[C@@H](C)CCC2CCCC2)cc1[N-]S(C)(=O)=O
",4.04852,0.7755286071199999,3.442574336447839
"C[C@H](CCc1ccccc1)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.9482,0.810477367229,2.8778932522319667
"OC[C@H]1CCC[C@@H]1Nc1cc(C(F)(F)F)nc2ncnn12
",1.716,0.909582008744,3.5686978218823415
"CC[C@@](C)([NH3+])C(=O)Nc1ccc(OC)c(C)c1
",1.35272,0.838906438541,3.0890250373752988
"Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c12
",3.18272,0.403885185483,2.4590808689883925
"COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(C)c1C
",4.6855400000000005,0.397469019776,2.1981145852053
"Cc1nc(N)nc(N2CCO[C@H](c3ccccc3)C2)c1CCC(=O)[O-]
",0.62762,0.865754584902,3.2794875682010938
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(CCO)cc2)s1
",2.5852,0.645484783961,3.4921208087610824
"COC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
",1.22812,0.632581106309,2.4247955498593594
"CCC[C@@H](C(=O)N1C[C@@H](C)OCC1(C)C)C(C)C
",3.0846,0.762891059334,3.7444752975022815
"CC(C)CC[S@@](=O)Cc1nn(-c2ccccc2)c2c1CCC2
",3.6558,0.793353631187,3.0932747797544677
"CC[C@@H](C)[C@@H](N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
",3.8641,0.508449740208,3.0299308975227355
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N2CCO[C@H](c3cnn(C)c3)C2)C1
",1.2118,0.918904404644,4.635603802770456
"CC(C)N(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H]1C[C@@H]1C
",3.5369,0.868889096339,2.95864025557988
"O=C(NC1CCN(C(=O)c2ccncc2)CC1)c1ccc(O)c(Cl)c1
",2.4752,0.8808651583570001,2.044969762720521
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
",3.8934,0.310974731115,2.2169634443049304
"Cc1ccc(CN(Cc2cc3ccc(C)cc3n3nnnc23)C(=O)C2CC2)cc1
",3.83314,0.507353533491,2.4645197871375366
"Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)s1
",3.2669200000000003,0.8695222466570001,2.6416492521509465
"CSc1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N(C)C)ccc32)c1
",2.4323,0.59085982943,2.341746006201124
"CCc1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1
",3.4088,0.833231616365,1.7782058653215085
"C[C@@H]1CCCC[NH+]1CCOc1cccc(N)c1
",1.1049,0.777422132773,4.266308884293841
"CSC[C@H](C(=O)[O-])c1ccccc1
",0.8831,0.726794544056,3.1120851286204925
"O=C(C=C1CCSCC1)NCc1ccccc1CN1CCOCC1
",2.5884,0.830217258028,2.676415685896844
"CCc1cc(C(=O)OCc2nncn2C2CC2)n[nH]1
",1.2555,0.828268826512,2.8575079178834915
"C[NH2+][C@@H](CCO)[C@H]1CCCC[NH2+]1
",-1.9535,0.483947908194,6.027669181064925
"CC(=O)Nc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1
",1.5856,0.798269649628,1.8651155206661618
"CC(=O)Nc1ccc(OC[C@H](O)CN2CCOc3ccccc32)cc1
",2.2837,0.844312452072,2.530802384019079
"CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1
",2.5158,0.388877977213,2.822077459258507
"C[C@@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccncc1
",3.4873,0.609906137445,2.4850811037632976
"CC[C@H]1CCCN(C(=O)[C@@](C)(N)C(F)(F)F)CC1
",2.3048,0.834633577906,3.233422597011283
"COCC(=O)N1CCCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1
",1.711,0.84296123757,2.175469874079045
"CC(C)(C)[C@H]1CCc2c(C(=O)NNC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])csc2C1
",1.9924,0.598698533182,4.0644884117761055
"CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc(OC)c1
",3.9792,0.665688922047,2.0413311566432157
"CN(C[C@H]1CCC[NH+]1C)C(=O)CCC1CC[NH2+]CC1
",-1.1245,0.686458496645,5.551201450059434
"CCSc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1=C(C[C@H](C)CC1=O)N2
",4.3115,0.777311522612,3.7495094848567376
"CCc1ccsc1C(=O)N[C@H](C(N)=S)C1CCCCC1
",3.2753,0.8069560796799999,2.958019141036072
"COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2cc(C)c(C)o2)CC1
",2.7738400000000003,0.6528524354899999,3.4389219754931086
"CCCCCC[C@H]1[NH+]=C2CCCCN2C1=[NH2+]
",-0.5384,0.62858128161,4.547257566334581
"O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)Nc1cccc2nsnc12
",2.4967,0.414721586464,2.5486981511871343
"Cc1ccccc1[C@H](C)NC/C(Cl)=C/Cl
",3.96462,0.81551973141,2.982979529310517
"COc1ccc(CN(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)C2CC2)cc1
",4.40792,0.556605800986,2.394887245641753
"CC(C)c1nc(N2CCC(NC(=O)Cc3ccc(F)cc3)CC2)ncc1-c1ccncc1
",4.1288,0.608869493559,2.5087304714929264
"O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)N[C@H]1CCCc2ccccc21
",2.7804,0.701469263056,2.8849513532952784
"CCOC(=O)/C(C#N)=C(\N)c1ncccn1
",0.23308,0.453219952516,2.8813194543693115
"COC(=O)c1ccnc(N2CCC[C@H](C(=O)c3ccccc3OC)C2)c1
",2.9761,0.601346152486,2.5575227890732477
"CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)N1CCN(CCO)CC1)CC2
",2.9697400000000003,0.754472007931,3.3871900776287927
"CC(=O)C[C@@]1(O)C(=O)N(CCCOc2cccc3ccccc23)c2ccc(Cl)cc21
",4.4756,0.544269085294,2.7661215380466904
"CCCOc1ncnc(Oc2ccc(Br)c(F)c2)c1N
",3.5415,0.8787502812770001,2.435310026160669
"Cc1cc(C)c([C@H](C)[C@H](C)O)c(C)c1
",3.09616,0.753544779076,2.947902322996285
"CC(=O)N1c2cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c(Br)cc2C[C@@H]1C
",5.1595,0.591230535975,3.8630201540435607
"FC(F)(F)c1ccnc(NCCCN2CCOCC2)c1
",2.2346,0.845684634348,2.2121789532861733
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)CCC2CCCC2)C1
",1.5295,0.79989803353,4.110303679133168
"CN(C)C(=O)Cc1cccc(OCC#N)c1
",1.21968,0.7723240180959999,2.04637120262106
"C[C@H]1Cc2ccc(Br)cc2[C@@H]1Br
",4.0773,0.608183723225,3.4358632987119844
"CC[NH2+][C@@H]1CC[C@@H](c2sccc2C)[C@@H]1C
",2.52192,0.811107241413,4.800730469433843
"C[NH+](C)C1(CNC(=O)NCCCn2nc3ccccn3c2=O)CCOCC1
",-1.121,0.56120504136,3.493731556243617
"O=C(NCCc1ccccn1)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1
",1.6697,0.738989252753,2.8486307385206704
"C[C@@H]1OCC[C@@H]1C(=O)NCCSc1ccc(Cl)cc1
",2.9733,0.664314005156,3.1022270910850755
"CCCCC(=O)N1CSC[C@@H]1C(=O)NCCc1ccccc1F
",2.5761,0.8292741846170001,2.69978367229556
"C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1cc(C(C)C)no1
",2.204,0.61094645875,2.601669874079045
"Nc1ccc(C[NH+]2CCC(O)CC2)c2ncccc12
",0.3566,0.696675101068,3.7172100624056363
"O=C([O-])[C@@H]1CC[C@]2(CC[NH2+]C2)C1
",-1.5101,0.549309540058,6.133202116237679
"CC(=O)NCc1ccc(C(=O)N[C@@H](c2ccccc2)C2CC2)cc1
",3.2038,0.8449468652259999,2.281400580791729
"Cc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1
",0.19462,0.7072278108319999,2.3675856843371768
"Cc1cc(C)cc(NC(=S)NC(=O)c2cccc(F)c2)c1
",3.56934,0.81307915519,1.8599099334295168
"O=C(c1cccc(OC[C@@H]2CCCO2)c1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
",4.1405,0.666182815317,2.9872752860319665
"CCCc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3
",2.2319,0.830509236906,2.9147139652951988
"CC(C)(C(=O)NCc1cc(=O)[nH]c2ccccc12)c1ccc(F)cc1
",3.2612,0.754319714665,2.180847280132687
"CC(C)C[NH+](C)[C@H]1CCCCC[C@@H]1C[NH3+]
",0.3479,0.647345609714,5.330720874151076
"CCCCCC(=O)n1nc(C)c(CC(C)C)c1C
",3.91894,0.693275144656,2.3778404259919146
"C=CCOc1c(OC)cccc1OC
",2.2686,0.674200291245,1.8005433075856292
"c1cc(C[NH2+][C@H]2C[C@H]3CC[C@@H]2C3)cc(OCCN2CCOCC2)c1
",1.6496,0.832512688461,4.633843375440575
"COC(=O)C1(NC(=O)c2cccnc2Cl)CCSCC1
",1.9036,0.6856758185230001,2.6420355756112173
"CC(C)(C)c1cc(C(=O)N/N=C\c2ccc(O)cc2)[nH]n1
",2.1767,0.598250576647,2.4847438856841593
"CN1C(=O)[C@H]2CCCCN2C(=O)[C@@H]1c1ccccc1
",1.5808,0.7739590551559999,2.8974835013414864
"COc1ccc(-c2nc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cs2)cc1OC
",3.3544,0.564031631588,2.1051918427303846
"Cc1noc(C)c1CCC(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",4.69534,0.7820998290060001,3.1612883145267863
"C[C@H](Cc1ccsc1)NC(=O)N[C@H]1CCS(=O)(=O)C1
",1.1654,0.887313432467,3.2108995632669814
"COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CC1
",1.3662,0.6394585304020001,2.0462234876991303
"Cc1cc(=O)n(C)cc1NC(=O)[C@]1(C)CCCc2ccccc21
",2.92642,0.918825632296,3.134618805431653
"COc1cc(C(=O)N2CCN(c3nccs3)CC2)cc(Cl)c1OC
",2.7761,0.826445634763,2.1705470573836827
"Cc1[nH]c2ccccc2c1CCNC(=O)N1CCC(C)CC1
",3.46032,0.876386298741,2.128604675868077
"COc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2C)cc1Cl
",3.3508400000000003,0.862817888695,2.143188741802142
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(C)C)cc1
",5.02572,0.703294417587,1.857251356026218
"CCO[C@H]1C[C@H](NC(=O)NCCNC(=O)c2ccc(C)cc2)C12CCC2
",2.3717200000000003,0.6545492094550001,3.5686079330928573
"CCc1ccc(COc2coc(CO)cc2=O)cc1
",2.2735,0.897321767415,2.144436123011697
"CCOc1ccc([C@@H](O)[C@H](C[NH+]2CCCCC2)c2ccccc2)cc1
",2.9713,0.804550676314,3.814379717421781
"CCCOC(=O)c1ccc(NC(=O)N2CCO[C@H](C)C2)cc1
",2.506,0.8668372373200001,2.422861911977084
"CS(=O)(=O)CCC[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1
",0.8554,0.454324462107,3.490656183343521
"COc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCCCC1=O
",4.8749,0.7264553267030001,2.1590956907519954
"CNC(=O)c1ccc(OC)c(NC(=O)N[C@H]2CCC[C@H](C)C2)c1
",2.755,0.793806537876,2.7052158372010577
"C[NH+](C)C1([C@@H](O)[C@@H]2CCOC3(CCSCC3)C2)CCCC1
",1.497,0.836264634646,5.435383044040291
"CC[C@@H](CO)[NH+]1CCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1
",-0.14332,0.6990269900280001,4.1289012691931335
"Cc1ccc(N/C([S-])=[NH+]\Cc2cccs2)cc1
",1.65212,0.503832803761,3.305285734116852
"C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(-n2cccn2)cc1
",1.7198,0.6559485583429999,2.594469356145817
"CC(C)[NH+](C)Cc1ccccc1CNC(=O)[C@@H]1COc2ccc(F)cc2C1
",2.1163,0.820055770773,3.6965102497494566
"Cc1ccoc1CN1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1
",1.61962,0.912561069297,4.862289045983472
"CC(C)c1ccc(S(=O)(=O)NC[C@]2(O)CCOc3ccccc32)cc1
",2.7586,0.853872919321,2.868698482920177
"O=C1CCCCN1C[NH+]1CC[C@@H](CSc2ccccc2)C1
",1.6535,0.8438908438439999,4.149070072376516
"COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc(Cl)c1
",1.8383,0.865989396074,2.795099563266982
"CCn1cncc1[C@H]1C(N)=NC(=O)N1CC1CC1
",1.1469,0.877568913999,3.7301603430651187
"CCN(CC#N)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",1.0888799999999998,0.445733225408,2.341331311452704
"O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Oc1cc(Cl)ccc1Cl
",3.4641,0.452673369969,2.9456151612712045
"Cc1cccc(OC(=O)CCn2c(C)csc2=O)c1C
",2.83076,0.638216855625,2.274925305880947
"C[C@H]1CN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)(C)CO1
",2.4606,0.6281362134440001,3.5039368342778068
"N#Cc1csc(C[NH2+][C@@H]2CCC[C@H]2n2cc[nH+]c2)c1
",1.09258,0.903027294594,5.56746106544405
"Cc1nc2ccc(NC(=O)NC[C@@H]3CN4CCCC[C@@H]4CO3)cc2o1
",2.5110200000000003,0.893088275323,3.2606739218474914
"CCCC(=CC(=O)NCc1nnc2n1CCCC2)CCC
",2.7572,0.781190749381,2.7576551588937086
"CC[C@H]1CCc2sc(-c3nn(CN4CCOCC4)c(=S)n3C)cc2C1
",3.4841900000000003,0.7463564429359999,3.3105889224806155
"COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C)cc3s2)cc1
",4.00742,0.697487583846,2.915332538328196
"CCCN1CCO[C@@H](c2noc(CNCC(F)(F)F)n2)C1
",1.5048,0.867459659992,3.2599078386787763
"COc1cc(C)nc(N2CCN(C(=O)C[C@@H](C)n3cccc3)CC2)n1
",1.89502,0.83468144428,3.0309101034123613
"Cc1cc(Br)cnc1NCc1ccc2c(c1)OCO2
",3.49332,0.918695722184,2.1659851673007413
"Cn1cnn(-c2ccc(NCc3c[nH]nc3-c3ccccc3)cc2)c1=O
",2.5732,0.58060499732,2.743298315374592
"C[C@@H]1CCC[NH+]([C@@H]2CC[C@H](O)C2)C1
",0.2146,0.613127358131,5.537206533559322
"Cc1cc(C(=O)NNC(=O)c2cnn(C(C)C)c2C)c(C)o1
",2.05706,0.8532197212360001,2.499956212467069
"CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(=S)[nH]cnc43)[C@@H]2O1
",0.89869,0.8045681888449999,4.209544603885265
"CCCOc1ccc(NC(=O)N(C)CCC#N)cc1Cl
",3.50618,0.85338115732,2.1169658653215078
"Cc1cc(=O)[nH]c(=O)n1COCCCCCl
",0.8381200000000001,0.607073097622,2.5775285452784007
"CC[NH2+]C[C@@H](CCC(C)(C)C)c1cccc(F)c1
",3.3189,0.785359515218,3.7210701452629222
"COc1ccc([N+](=O)[O-])cc1C(=O)N(C)[C@H](C)c1ccccc1Cl
",4.09,0.5797763524930001,2.503939661891625
"Cc1cc(N)cc2nc(N)oc12
",1.30062,0.580097118309,2.7141933096595867
"Cc1cc(NC(=O)C(=O)N2CC=C(c3ccccc3Cl)CC2)nn1C
",2.63632,0.836254031232,2.643929917495324
"CC[NH+]1CCCC[C@H]1C(=O)Nc1ccc(OCc2nnc(C)o2)cc1
",1.35282,0.834948928991,3.977746050403868
"COC(=O)CNc1cc(C)nc2nc(-c3cccc(C)c3)nn12
",1.99304,0.746011584588,2.4072879386543065
"C[C@@H]1SCCC[C@@]12C[NH+]=C(N)N2C1CCCC1
",0.2942,0.723503590342,5.219666586296402
"COc1ccccc1[C@@H](C)N(C)C(=O)[C@@H]1SCCc2ccccc21
",4.2452,0.799107637779,3.2321061250045737
"CCC(C)(C)NC(=O)CNc1cccc(NC(=O)OC)c1
",2.5816,0.751068256179,2.113756171039457
"CCOC(=O)c1csc([N-]S(=O)(=O)c2cccc3ccccc23)n1
",3.8671,0.623217793201,2.9865009035375287
"CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccccc1
",3.6141,0.632324483542,2.0443140185181825
"Cc1nc(S(=O)(=O)N2CC[C@H](C)[C@@H]2C)sc1Br
",2.63302,0.829562748641,3.903883703760089
"COc1ccc(N2CCC[NH+](CC(=O)N[C@@H](C)C(=O)N(C)C)CC2)cc1
",-0.6169,0.7371067314380001,3.936951226767808
"[NH3+]Cc1cccc(NC(=O)Cc2c(F)cccc2F)c1
",1.8879,0.8861141025120001,2.438561399787041
"C=CCn1cc(CC)cc1C(=O)[O-]
",0.6,0.645515454843,3.369049859898936
"C#CCCOc1ccc(C)nc1C=O
",1.6046200000000002,0.413655580731,2.78583206498208
"CCc1[nH+]ccn1CC1CCN(C(=O)c2cc(=O)c3cc(C)c(Cl)cc3o2)CC1
",3.4852199999999995,0.641268061644,3.3807568539790114
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1oc(C)nc1C
",2.97094,0.811067158625,2.317755157589218
"CO[C@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)C1
",1.3101,0.794483525599,2.524723553952363
"COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1
",2.0135400000000003,0.488795955246,3.0663483028753595
"CSc1nc(C)c(CCC(=O)NCC(C)(C)C(N)=O)c(C)n1
",1.37564,0.58925499912,2.5873379460461727
"Cc1nc2nc(NC(=O)C3CCCCC3)nn2c(C)c1Cl
",2.9133400000000003,0.917720315547,2.459859005047555
"COc1ccc([C@@H](O)[C@H](C)NC(=O)c2cccc(-c3noc(C)n3)c2)cc1
",2.90552,0.6893759260410001,2.8725948651340736
"C[NH+](C)[C@H]1CC[C@H](NCc2ncc(-c3ccccc3)s2)C1
",1.9653,0.88893787576,3.971037236677049
"C[C@H](Cc1nnc(NC(=O)CC(C)(C)C)s1)c1ccccc1
",4.259,0.8598360896799999,2.6820440825827863
"CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(c3ccccc3)CC2)c(C)c1
",3.08942,0.7741278473819999,2.092948035967755
"Cc1cc(C(=O)NCc2cc(F)cc(F)c2)c(C)o1
",3.1046400000000003,0.9143713572,2.0456237955955228
"CCCCN/C([O-])=N/S(=O)(=O)c1ccccc1-c1ccccc1
",2.1483,0.501178941378,2.497677761139516
"Cc1cscc1-c1nc(Cl)c2ccsc2n1
",4.38162,0.585077459444,2.8385253984252543
"C[C@@H]1Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)cc2NC1=O
",3.906,0.499622605493,2.8360181631912273
"Cc1c(CN2Cc3ccccc3N(C)C[C@@H]2C)c(=O)n(-c2ccccc2)n1C
",3.32492,0.690443579102,3.0139341793600147
"O=C(Nc1ccnc2c(F)cc(F)cc12)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.5498,0.6874433499600001,2.206641844598149
"CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1
",4.735,0.600121259544,2.182254205325611
"Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(C(=O)[O-])cc1
",2.41792,0.911691115304,2.624891195541544
"C[C@@H](c1cccnc1)N(C)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1
",4.5177,0.7540515158300001,3.0444101367046064
"Cc1cccc2c1/C(=N/O)C(=O)N2C
",1.14972,0.498761661166,2.540634431845985
"Cc1cnc(C)c(N2CCN(C(=O)[C@@H]3CC(=O)N(C(C)(C)C)C3)CC2)n1
",1.38904,0.8065182674510001,3.057882072842391
"C[NH+](CC(=O)Nc1cc(F)ccc1F)Cc1ccc(Br)cc1
",2.3807,0.8333424396979999,3.375373212469293
"CC[C@@H](C)[C@@](C)(O)C[NH2+][C@@H](C)c1nc2ccccc2n1C
",1.9948,0.859107034306,4.217060288586676
"Cc1ccccc1N1CCN(CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)CC1
",3.07092,0.7366982936059999,2.6965535459115024
"COc1ccc(-c2[nH+]nc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)cc1
",3.5756,0.501741969195,2.816270097138906
"Cc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCc4nc(-c5ccc(C)cc5)oc4C)N3N2)cc1
",5.00596,0.569914287139,3.9007799679943993
"CCOC(=O)CCNC(=O)NCc1ccc(Cl)c(Cl)c1
",2.7458,0.7882212226049999,1.854100410776052
"CSC1=NSC2=NC(=O)/C(=C\c3ccco3)C(=N)N12
",2.21927,0.635368631145,3.2764668922424662
"COc1ccc([C@@H]([NH3+])CC[NH+](C)C)cc1
",-0.4872,0.703094891778,4.312612174713895
"CC(C)(C)OC(=O)C1CCC(Nc2ccc([N+](=O)[O-])nc2)CC1
",3.3022,0.510177957252,2.475662849896912
"Nc1cccc(C(F)(F)F)c1F
",2.4267,0.479941482727,2.2185306432936933
"[NH3+][C@H]1CCCc2c(OCc3cc(F)cc(Br)c3)cccc21
",3.7865,0.8707475907200001,3.2471513067361433
"Cc1cnc([C@@H](C)NC(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)s1
",1.51502,0.775894071841,4.57186627986291
"COc1cc(=O)n(-c2ccccc2C)nc1C(=O)Nc1ccc(Cl)cc1Cl
",4.108619999999998,0.683783104058,2.1319745772226355
"Cc1ncc2c(c1CNC(=O)c1cc(F)cc(Cl)c1)CC[NH2+]C2
",1.73202,0.904737145722,3.3378197729738344
"CCNc1cc(C)ccc1C(=O)N[C@@H]1CC[NH+]2CCC[C@H]12
",0.97622,0.784261179198,4.4581889930401175
"CN(CCCS(C)(=O)=O)C(=O)CCn1cnc2sccc2c1=O
",0.7412,0.741458084079,2.57315295978702
"CC(C)[NH2+][C@H](C)[C@H](C)c1cccs1
",2.2119,0.7658389661949999,4.34946610269759
"CCS(=O)(=O)N1CCC(NC(=O)/C=C(/C)c2ccccc2)CC1
",2.0202,0.840818204507,2.263191215281527
"CSCC[C@@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
",1.8977,0.6748583615960001,3.493547616437373
"[NH3+][C@@H]1CCCCC[C@@H]1[C@@H]1CCOC2(CCOCC2)C1
",2.153,0.743303592755,4.788153760678197
"C=CCOc1ccccc1C[NH+]1CCC[C@@H]1CN1CCOCC1
",1.1309,0.773602166601,4.162531419780244
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2ccc(-n3cccc3)c(F)c2)cc1
",3.4769,0.684892978778,2.9117703712069467
"Cc1cc(C)c2c(N)c(-c3cc(=O)oc4ccc(O)cc34)sc2n1
",3.97434,0.494754035437,2.6753956053677435
"Cc1ccc(S(=O)(=O)/N=C(\[O-])NCc2ccc3c(c2)OCO3)cc1
",0.91852,0.661727043243,2.591496604894996
"CC(C)[C@H](CC[C@H](C)C(=O)[O-])C(=O)[O-]
",-0.8253,0.586637682931,4.430521443875408
"Cn1nc(Br)c2c(N[C@@H]3CCS(=O)(=O)C3)ncnc21
",0.7248,0.8769280086390001,3.278572333747213
"CC(C)[C@@H](Sc1ncc[nH]1)C(=O)Nc1ccccc1C(F)(F)F
",4.1839,0.7693508236509999,3.0330186680690163
"CCOC(=O)c1cnn2c1ncc1c(=O)n(-c3ccc(O)cc3)ccc12
",1.9157,0.57024530303,2.4737382212723933
"O=C(CC1CCCC1)N1CCCC[C@H]1[C@H]1CCCC[C@@H]1O
",3.4989,0.84548852907,3.2141579589921982
"COc1ccccc1-c1n[nH]c(/N=C(\[O-])[C@@H]2CCCO2)n1
",1.0496,0.678646769333,3.5302127695356385
"Cc1nc(C[NH+]2CCN(Cc3nc(-c4ccsc4)no3)CC2)no1
",0.39022,0.730037077652,3.7592492720290216
"Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1C
",3.5327,0.618268553554,3.0695595009328636
"COc1ccc(NC(=O)CCNC(=O)c2ccoc2)cc1
",2.0468,0.8560574158859999,1.8437282358167837
"COc1ccc(C(=O)Nc2nc(CC(=O)N3CCC[C@@H](C)C3)cs2)cc1
",3.205,0.860432146355,2.4712481528986117
"COC[C@@H](C)N/C([S-])=N/c1ccccc1[N+](=O)[O-]
",1.7537,0.29148532989,3.541022107586312
"c1coc(CC[NH2+][C@@H]2CCO[C@@]3(CCSC3)C2)c1
",1.4402,0.907037197993,5.24528895216414
"CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1
",3.66022,0.404824055255,2.8948242570392377
"Cc1cn2c3ccccc3nc2n1CCCCl
",3.22632,0.641585865253,2.458681024540713
"Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCC[C@@H]2CCCC[C@H]21
",4.69532,0.695035237991,3.2894037427115603
"O=C([O-])[C@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)Cc1ccn[nH]1
",0.2519,0.884788644644,4.004235916117041
"Cn1c(CSCCCF)nnc1C1CC1
",2.2853,0.702446503221,2.817245206716004
"CC(C)[C@@](C)(C#N)NS(=O)(=O)c1ccc(C#N)cc1F
",1.91396,0.923192695017,3.046024191754583
"O=C(CCl)NCc1ccc(C(=O)c2ccc(F)cc2)o1
",2.5047,0.680061025508,2.074533652534294
"CCc1nnc2n1C[C@@H](C[NH2+]Cc1ccc(C)o1)CC2
",1.06792,0.899550613582,4.1280480440296285
"Cc1ccc(C(=O)N2CCCC[C@H]2c2ccccn2)cc1N1CCNC1=O
",3.28702,0.893352338181,2.8464621688520553
"COc1ccc(O)c([C@H](C)N2CC[C@H]([NH3+])[C@@H](C)C2)c1
",1.4141,0.877565068273,3.890025203706429
"Nc1nc(CN2CCN(c3ncccn3)CC2)nc(NCc2ccccc2)n1
",1.1781,0.6622926712839999,2.297803652169613
"C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccccc3OC)cc21
",4.9226,0.539868856081,2.3015113094796664
"C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O
",4.2417,0.633000258417,2.755449428699912
"O=C(NC[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1
",1.4706,0.7523798860950001,2.4873130177665197
"CCOc1cc(NC(=O)C(=O)NC[C@H](C)c2ccsc2)ccc1C
",3.31362,0.7747097355660001,2.6818311676763114
"Cc1cc([C@H](C)NC(=O)NCCC(=O)N2CCCCC2)c(C)s1
",3.12774,0.8555262013889999,2.678719045816269
"CN(C[C@@H](O)C1CC1)C(=O)[C@H]1Cc2ccccc2O1
",1.2194,0.8969767190260001,3.2169788085500013
"O=C(/C=C/c1ccco1)NNC(=O)c1ccco1
",1.347,0.638894826692,2.3071065502522696
"O=C(NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1)c1n[nH]c2c1CCCC2
",0.2366,0.635103234361,4.384239882314524
"COC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2C1=O
",2.87822,0.83320129981,2.5160037142291736
"CN(C)C(=O)CN1CCC[C@@H]([NH+](C)C)C1
",-1.3165,0.666896946953,4.0458869589540445
"Cc1cc(OCC(C)(C)C[NH3+])ccc1C(C)C
",2.76532,0.833555260317,2.8553250433790183
"COc1cccc(N2CCN(C(=O)Cn3cnc4cc(OC)c(OC)cc4c3=O)CC2)c1
",1.7711,0.584050215487,2.209797583477931
"CCOc1cc(C(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1OC(F)F
",1.1898,0.8857347786249999,4.146192550343939
"CCc1[nH]ncc1C[NH2+]C1CC1
",0.1979,0.675564630358,4.313937941498336
"CCCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1
",0.7838,0.7873519576479999,4.01487018434927
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)[O-])cc1
",2.53972,0.8500133561450001,2.3307945853198024
"Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
",3.54492,0.871557277641,3.488212989724069
"CN1CCO[C@](c2ccccc2)(C(O)(c2ccccc2)c2ccccc2)C1=O
",3.3066,0.7500021151690001,3.0740371113085176
"Cc1nccn1Cc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cc1
",1.61142,0.91488272558,2.6242087357984225
"O=C(NNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21
",3.3616,0.7177975787180001,2.4183492528357977
"CN(Cc1nccs1)C(=O)NCC(C)(C)c1ccccc1F
",3.4014,0.898867353295,2.5119104946394675
"O=C(NCc1ccccn1)[C@H]1CCCN(C(=O)c2cc3ccsc3n2Cc2cccc(Cl)c2)C1
",4.9681,0.395604206342,2.972962485020698
"CC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCN(Cc2nc(N)c3ccccc3n2)CC1
",0.2157,0.6925831431559999,4.07282684893974
"CC(C)C(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
",2.9619,0.832885269975,3.3830593847043233
"Cc1cc(NC(=O)CSC2CCCC2)on1
",2.59732,0.876164148135,2.503469545582446
"C[C@@H](NC(=O)Cc1ccc2c(c1)CCO2)C(=O)NC1CCCC1
",1.7275,0.875833265785,2.570222564172914
"CCC(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.2047,0.829399691305,2.10404548946366
"Cc1ccc(NC(=O)Cc2cccs2)c(C)c1
",3.5461400000000003,0.859150478538,1.7163146587636329
"COc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)cccc4cc3C=O)CC2)cc1
",2.87522,0.5805356592600001,2.2954606390730334
"O=C(NCC#Cc1ccccc1)N[C@H]1CCOc2ccccc21
",2.8611,0.8320478352449999,2.7250236131239607
"Cc1nc(CCCN2CCN(C3=[NH+]C[C@H](C)S3)CC2)cs1
",0.57362,0.8944392931499999,3.890008482019877
"O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1
",3.1509,0.531856611828,1.9390814274250656
"Cc1ccc(CN2C[C@H](C(=O)NCC(=O)Nc3c(C)cc(C)cc3C)CC2=O)cc1
",3.02368,0.7642397271879999,2.5674621824341948
"COc1ccc(/C=C(\c2nc(C)cs2)c2nc3ccccc3n2C)cc1O
",4.64132,0.537795247049,2.623428858940919
"C[C@@](O)(CNC(=O)C1CCN(CC(F)(F)F)CC1)c1ccc(F)cc1
",2.4237,0.791359342034,2.7816549858290323
"COc1ccc(C)cc1CCNCc1cn(C)nc1-c1ccccc1
",3.73642,0.649499271554,2.0770050823304866
"Cc1ccc(O[C@@H]2CCCCC[C@@H]2O)c(C[NH2+]C(C)C)n1
",1.93422,0.820401232416,4.0034036888966815
"CC(C)[NH2+][C@H]1CCOC[C@H]1Cc1cccc(Cl)c1
",2.2594,0.892629541318,3.9548222311693646
"Cc1ccc2c(c1)nc([C@@H](C)Cl)n2CCC(=O)NC1CC1
",3.31322,0.846246947771,2.6582061077971524
"O=C1CCCCN1CN1CC[C@H](C[NH+]2CCCC2)C1
",-0.043,0.795953453512,4.288607783674647
"C[C@H](NC(=O)N(C)Cc1csc(Br)c1)c1ccccc1
",4.4132,0.830381332429,2.582825459717389
"Cc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
",3.54662,0.7670237869069999,1.9535616902324904
"COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)cc1
",4.5766,0.232743689201,2.269964447383257
"Cc1cc(C)n(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2N)n1
",1.76394,0.509182015204,2.7763395150721664
"CCc1ccc2oc(C(=O)Nc3nc(C)c(C)s3)c(C)c2c1
",4.62926,0.7326464799519999,2.257906207123705
"COC(=O)c1ccc(C)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c1
",1.05242,0.670538385247,3.270997774014246
"CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c(O)c1
",3.1291,0.550714608806,2.4112525387820143
"CCN(CC)C(=O)c1ccc(NC(=O)N2CCC(C)CC2)cc1
",3.4324,0.905524380031,1.9043529941276809
"COc1cccc([C@@H]2CN(C(=O)c3ccc(C#N)nc3)[C@@H]3C4CC[NH+](CC4)[C@H]23)c1
",1.24718,0.867898370465,5.147217525938816
"CC[C@@H](CC(=O)NCC1(O)CCOCC1)c1ccccc1
",2.228,0.846910102651,2.821132845197683
"C[C@@H](NCc1ccc(OC(F)F)c(Br)c1)C(=O)N1CCOCC1
",2.3874,0.807171112022,2.7386188054316527
"CCS(=O)(=O)CCC[NH+]1CC=C(c2c(C)[nH]c3ccccc23)CC1
",1.97312,0.8439389325200001,4.1076716215157125
"Cc1ccc(C)c(NC(=O)Cn2nc(C(F)(F)F)c3cnccc32)c1
",3.70564,0.7630735139049999,2.372425818116442
"CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1ccco1
",0.6953,0.8507936514810001,4.513680149721403
"CC[NH2+]Cc1n[nH]c2c1CCc1ccccc1-2
",1.2586,0.825456410965,3.447517043379017
"Cc1noc(C)c1[C@@H](C)NC(=O)CCOc1ccc2ccccc2c1
",4.09094,0.707607921592,2.6569332886777985
"CCc1nnc(NC(=O)CC/C=C/c2ccccc2)s1
",3.5326,0.863243792205,2.17153303677075
"CCS(=O)(=O)C[C@@H](C)N(C)C(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C
",2.9137,0.859178023053,3.8685035318615135
"CN(C)C(=O)Cc1ccc(N[C@H]2CCCCC2(C)C)cc1
",3.698,0.890594972225,2.7497697682746054
"O=C(C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1sc2c(c1C(=O)[O-])CCCC2
",1.9586,0.637310206262,4.408472162615283
"Cc1ccc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)N(C)c3ccccc3)c2n1
",3.20072,0.461737376849,2.4193555885497826
"Cc1c(Cl)cccc1NC(=O)c1cnc2scc(C)n2c1=O
",3.27854,0.769254035767,2.319051730452834
"CCOC(=O)[C@]1(NC)CCC[C@H](Sc2nncs2)C1
",2.0941,0.8437468605030001,3.93865529621328
"Cc1nn(CCC(=O)N[C@@H]2CCc3ccccc32)c(C)c1[N+](=O)[O-]
",2.6019400000000004,0.672675278775,2.744622442073556
"COc1cc(OC)c(OC)cc1CNC(=O)C[NH+]1[C@@H](C)CCC[C@@H]1C
",1.1744,0.783960534938,3.9010003982299546
"Cc1cccnc1C(=O)Nc1c(C#N)cnn1C
",1.2475,0.867200309401,2.4427477336842216
"C[C@H]([NH2+]C[C@@]1(C)CCCO1)C1CC1
",0.9174,0.700809393375,4.822588410389897
"CN(C)/C=C(/C(=O)C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl
",3.7877,0.598024027506,2.9813392912526915
"N#CCCn1cc(/C=C\C(=O)[C@@H](C#N)c2ccccn2)c2ccccc21
",3.83966,0.618314079989,3.178456252690712
"COc1ccc(/C=C2\C(=O)ON=C2CCl)c(OC)c1OC
",2.2474,0.474938891738,2.8054995886019314
"COc1ccc(C(=O)NC[C@H]2C(=O)N=C(C)C=C2C)c(F)c1
",2.1277,0.929722281142,3.1231133511830382
"O=C(NCC1CCC1)c1cccnc1N1CCCCC1
",2.6018,0.914328323494,1.988305450563852
"Cc1cc2nc(-c3ccccc3)cc(N3CCC4(CC3)COC(=O)O4)n2n1
",3.2105200000000003,0.640720135475,3.2868140376259296
"Cc1cc(C)n(-c2ccccc2NCc2c(C)nn(C)c2C)n1
",3.4515800000000003,0.7856944356569999,2.2802998691276795
"COc1cc(OC)c(NC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F
",2.0775,0.9000896056559999,2.96962817141398
"O=C([C@H]1CC1(Cl)Cl)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",3.5135,0.773604943849,3.1639407494788028
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1F)N(Cc1ccco1)C3=O
",4.88734,0.4676220881600001,2.8777313118023464
"CC(C)[C@@H](C)C(=O)N1CCCC[C@H]1[C@@H]1CCCC1=O
",3.0288,0.777656410925,3.3550976889135318
"CC[NH2+]CC/C=C(/C)c1cnn(CC)c1
",1.2797,0.710242680417,3.9317583935291918
"COc1ccccc1[C@@H]1c2cccn2CCN1C(=O)CN(C(=O)c1ccco1)C(C)C
",3.5721,0.595378979804,3.0025929633329462
"CC(=O)NC[C@@H]1CCC[NH+](Cc2cccc(-c3ccccc3C)c2)C1
",2.59302,0.8615831926559999,3.8213152811730975
"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@@H]2CCO[C@@H]2C)CC1
",0.2227,0.8269122916539999,3.345184732316773
"CN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
",3.4366,0.339201762693,2.493133950832661
"C[C@H]1CN(CCCNC(=O)C2CCCC2)C[C@H](c2ccc(F)cc2)O1
",3.284,0.788738817932,2.8921518196346376
"CC[NH2+][C@@H](CN(C)C[C@@H]1CCC[NH+]1C)c1ccc(C)cc1
",0.22832,0.7564145816269999,5.248733465008827
"Cc1ccccc1-c1ccc(C(=O)N2CCC(O)CC2)c(N(C)C)n1
",2.71992,0.929605347379,2.256467060352467
"COC[C@@H](C)N(C)c1nc(C(C)C)c(C(=O)[O-])s1
",1.1011,0.785102655596,3.7538379731796847
"COC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21
",0.5349,0.573926837496,4.275237134200667
"COCc1cc(NC(=O)N[C@@H](C)c2ccc(C)s2)ncn1
",2.87562,0.8833775853460001,2.9451213980008117
"COC(=O)c1c(NC(=O)C(=O)N[C@H]2C[C@H]2C)sc(C)c1C
",1.61464,0.6617509940030001,3.0622741689251285
"COc1cccc(C(=O)/C=C/c2ccccc2OC(F)F)c1
",4.1927,0.5693304795440001,1.997390602844325
"CCCC[C@H](C(=O)[O-])[C@]1(O)CCc2ccc(OC)cc21
",1.3853,0.861736017733,3.747344665562719
"C[C@@H]1CN2C[C@H](O)C[C@@H]2C[NH+]1Cc1ccoc1
",-0.4982,0.7573297647139999,5.229554405740664
"Cc1ccc(O[C@@H](C)[C@@H](C)O)c([C@@H](C)O)c1
",2.1964200000000003,0.826356923959,3.1495930787255113
"CC(C)[C@@H]1N=N/C(=N\C(=O)/C=C/c2ccccc2)S1
",3.7635,0.764015498387,3.697157142649005
"COc1ccc(C(=O)N2CCCC[C@@H]2CCNC(=O)c2ccccc2)cn1
",2.905,0.845011131955,2.498403588970397
"Cc1ccc(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c(N(C)C)c1
",2.21602,0.8386211825509999,3.2400218422590696
"Cc1nc(N2C[C@H](C)[C@@H](C)C2)sc1C[NH2+]C1CC1
",1.76952,0.907327454548,4.551047932526832
"COc1ccc(NC(=O)CC[NH+]2CCN(c3nccs3)CC2)cc1
",0.8854,0.8271704941339999,3.259667309484524
"COc1ccc(C[NH2+][C@@H](C)C[NH+]2CCCCC2)cc1OC
",0.2245,0.7739072605239999,4.528536691351528
"CC(C)c1cc(C(=O)N2CCOC[C@H]2C(N)=O)c2cnn(C(C)C)c2n1
",1.4619,0.8989065808750001,3.1672569374144377
"Cc1ccc(-n2c(-c3ccc4[nH]c(C)c(C)c4c3)n[nH]c2=S)c(C)c1
",5.31187,0.4655641227970001,2.4492549724403787
"CCC(CC)[C@@H](CNC(=O)N1CCC[C@H](CO)C1)N1CCOCC1
",1.5373,0.74402824862,3.2670615548688264
"Cc1[nH+]cc(CN2CCC3(CC2)Nc2cc(Cl)ccc2C2=[NH+]CCCN23)n1C
",0.7517199999999999,0.795044536286,4.809953350624756
"Cc1ccc(-c2nc(N(C)Cc3[nH+]ccn3C)ncc2-c2ccoc2)cc1
",3.50102,0.534131985784,3.471886908583583
"C[C@@H](CNC(=O)C(=O)Nc1cc(C(C)(C)C)on1)N1CCOCC1
",0.7475,0.79977247059,3.0270470637205666
"O=C(NCc1ccnc(OCC(F)F)c1)N[C@H]1CCCCC[C@H]1CO
",2.4659,0.654383088599,3.289590958312859
"C[C@H]1CN(Cc2csc(NC(=O)[C@@H]3CC(=O)N(C)C3)n2)C[C@H](C)O1
",1.1691,0.891405556974,3.4319395198815474
"Cc1ccc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2c1
",2.42994,0.7575058710060001,2.7115487202328907
"CN(C)C(=O)[C@H]1CCC[NH+]1CCCCCn1cnc2ccccc21
",1.3421,0.787782509935,4.173034139956374
"Cc1ccc(C(=O)N2CCC(NC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1
",3.78286,0.852550194123,2.1234276630058577
"O=C(CSc1c(Cl)cccc1Cl)NCc1cccnc1
",3.7969,0.823886383662,2.03020405450075
"COc1ccc(-c2cc3ccc(O)c(CN4CCCOC4)c3oc2=O)cc1
",3.354,0.699852010459,2.5329632399445305
"C[C@H](CCCCl)[NH2+]Cc1ccc(F)cc1F
",2.4357,0.744948560549,3.862597000813146
"Nc1cc(-c2cccs2)no1
",1.9853,0.708053286543,2.5767916824510757
"N#CCNC(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",-0.18302,0.489603856145,3.981526583351316
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2Cl)c1
",3.7619,0.7998610651989999,1.9290406026924776
"Cc1c(C)c2ccc(OCC(=O)Nc3ccc4[nH]ccc4c3)c(C)c2oc1=O
",4.21706,0.50168716732,2.3927331532313083
"CC(C)N1C[C@H](C(=O)Oc2cccc(C(F)(F)F)c2)CC1=O
",2.8677,0.631510583686,2.716373233842752
"COCc1nc2n(n1)C[C@@H]([NH2+][C@@H](Cc1ccc(C)cc1)C(C)C)CC2
",1.87842,0.8403065260860001,4.190365172830736
"CC1(C)CCC[C@H]1NC(=O)[C@@H]1CSCN1
",1.3438,0.7575080104780001,3.861574636327844
"CS(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12
",2.88,0.792303047018,2.350379959766979
"CC[C@@H](C)Nc1ncnc(Nc2ccc(I)cc2)c1N
",3.6174,0.670479099994,2.766568866310797
"Cc1ccccc1CNC(=O)C[C@H]1CCCO1
",2.18032,0.868000154008,2.2912660420848763
"CCOC(=O)N(C)CC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",2.8808,0.740257336633,2.4758824434480893
"CCC[NH+]1CCC([C@@H](C)Nc2cc(F)ccc2F)CC1
",2.4701,0.8478754927809999,4.1144375476294766
"CCCN[C@]1(C#N)CC[C@@H](SCCS(C)(=O)=O)C1
",1.57868,0.7775572367560001,3.9576972888847592
"[NH3+][C@H](Cc1cccc(F)c1)c1cscc1Br
",3.1754,0.888718048762,3.665845392421537
"C[C@@H](Sc1ncnc2sccc12)C(=O)Nc1cccc(S(N)(=O)=O)c1
",2.458,0.5070295812169999,2.7882226587443526
"CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c1=O
",0.0518,0.623803397145,4.4006035695875125
"CCOc1ccc(OC(=O)c2cnc([C@@H]3CCCO3)s2)cc1
",3.6125,0.606362222277,2.8216932550291935
"CC(C)C[C@H](Cc1cccc(Cl)c1)[NH2+]C[C@@]1(O)CCOC1
",2.012,0.812900211269,4.09877787403358
"COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(C(C)C)cc1)[C@H](c1cccnc1)N(C)C2=O
",4.7714,0.548955706577,3.1481810483506454
"Cn1c(C(C)(C)C)nc2cc(NC(=O)C(=O)NCC3(C4CC4)CC3)ccc21
",3.1157,0.803804360958,2.7735746446620464
"Cc1csc(NC(=O)CC[C@@H](C)O)n1
",1.55102,0.8063781069079999,2.6207140209839657
"CCSC[C@@H](C)N(C)C(=O)NCc1cccc(-n2cccn2)c1
",3.1553,0.835447935387,3.057152903064789
"CCCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C)cc1Cl
",3.76812,0.889907673009,2.375885192292749
"CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(C(N)=O)cc2)=N1
",2.8045,0.75117813331,2.635013139157248
"Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccccc1-c1nnc2n1CCCCC2
",5.0274199999999984,0.573598194892,3.134860621585741
"Cc1ccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(F)c1
",4.27432,0.838325616152,2.6144691757676335
"C#CCN1C(=O)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O
",3.1358,0.583808416844,2.5928518187252187
"Cc1cnc([C@H](NC(=O)N[C@@H](C)Cc2ccc(O)cc2)C2CC2)s1
",3.53862,0.731912332625,3.285864759434236
"NS(=O)(=O)c1ccc(CN2CN[C@@H](c3ccccc3)[C@H]2c2[nH]cc[nH+]2)cc1
",1.3215,0.623745751313,4.0862595334616945
"CC(C)(C)NC(=O)CNC(=O)Nc1ccccc1I
",2.3274,0.711099606989,2.0759647806285884
"CCc1nn(C)cc1Nc1nc(Cl)c(C(=O)OC)s1
",2.6226,0.876354176884,2.8244965766606125
"Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
",5.35534,0.4448927794,2.4549270228345463
"Cc1ccc2cccc(C(=O)N3[C@@H](C)CCC[C@H]3C)c2n1
",3.94632,0.7662704482070001,2.9167669222734744
"c1ccc(Nc2nnc(C[n+]3ccccc3)s2)cc1
",2.6175,0.738030067413,2.4526424657917243
"COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)Cc1cccs1
",3.7378,0.6873287267,2.827212869174128
"CCSC[C@H](C)N(C)C(=O)[C@@H](C)Cc1c(C)noc1C
",3.07004,0.766661908212,3.6928468215199683
"O=C(CSc1ncccc1C(=O)[O-])c1ccccc1Cl
",2.0735,0.627264631232,2.4081146964903386
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(=O)n(Cc2ccccc2Cl)c1
",2.2928,0.609816628952,3.799204159360468
"N=C1S[C@H]2CCCCC2=C1C(N)=O
",1.43497,0.672740218219,3.7677274363128
"COc1ccccc1CNC(=O)C1CCN(c2cc(C)nc3cc(-c4ccc(Cl)cc4)nn23)CC1
",4.89952,0.39888777419,2.428111473299607
"COc1ccc(CN2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1F
",3.583,0.648604550509,2.0734237127300155
"CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1
",2.191,0.889251566109,2.122782561435372
"C=CCN(CC(=O)Nc1ccon1)C(=O)c1cccc(F)c1
",2.0806,0.83256659822,2.3876489154994123
"CC(=O)N[C@H]1C(=O)N(CCc2ccccc2)c2ccccc21
",2.4531,0.940943565493,2.4327231314028186
"COc1ccc(C[NH+]2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)cc1CO
",-0.5903,0.7248304701530001,4.658142122495686
"Nc1cc([N+](=O)[O-])ccc1[C@H]([NH3+])C(=O)[O-]
",-1.7901,0.366534018861,3.946413704516175
"Fc1cc(-c2ccncc2)ccc1C[NH+]1CCCN(C2CCOCC2)CC1
",2.1573,0.8975976296529999,3.7949728789112256
"CCc1n[n-]c([S@@](=O)[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)n1
",1.74784,0.913902938212,4.08177894064475
"O=C(Nc1ccccc1)N[C@H]1C[C@@H](C(=O)[O-])Nc2cc(Cl)cc(Cl)c21
",2.7903,0.760049584696,3.4206909954588123
"C[C@H]1C[C@@H](c2ccccc2F)N(Cc2cncs2)C1
",3.8653,0.818737660186,3.2956115199895035
"CCCN(C(=O)NC1CCCC1)C1(C[NH3+])CCCC1
",1.9053,0.7906475465999999,3.206197661473235
"CCCCNC(=O)CSc1nc2n[nH]c(C)c2c(N)[n+]1-c1cc(Cl)ccc1C
",3.09544,0.233319221025,3.18214363933722
"CCC[NH2+][C@H]1CCCc2cc(OC/C(Cl)=C/Cl)ccc21
",3.7352,0.8257808199259999,4.1853994331124165
"[NH3+]CC1CN([C@H]2CCOC3(CCSCC3)C2)C1
",0.6049,0.8023311344290001,4.7784865384359465
"CCN(C(=O)c1ccccc1Br)c1ccccc1
",4.1158,0.8035709348190001,1.731684204272458
"Cc1nnnn1[C@@H](Cc1ccccc1)C(=O)N(C)C[C@H](O)C1CC1
",0.99462,0.830531547744,3.365955459778667
"O=C(CON=C1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
",4.1071,0.7157734328650001,2.9722887437822667
"CC(=O)Nc1ccccc1S(C)(=O)=O
",1.0485,0.809103011562,1.71277663558819
"COC(C)(C)CNC(=O)c1ccccc1Cl
",2.4948,0.8788013575910001,1.9786067937740928
"COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1
",5.44772,0.302102666373,3.153405235327716
"O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)N1CCC[C@H](CO)C1
",3.329,0.8792097961740001,2.7725056657884815
"COc1ccc(/C=N/[C@H]2N=NC=[NH+]2)cc1CN1NC(C)=C([N+](=O)[O-])[C@H]1C
",0.1893,0.438165854945,4.8728020170733926
"COc1ccc2ccccc2c1[C@H]1NC(=O)c2c(sc3c2CC[NH+](C)C3)N1
",2.3348,0.640450918302,4.172123438787141
"O=C(Nc1cnn(-c2ncccn2)c1)c1cccc(OCC(F)F)n1
",1.9535,0.737120669956,2.6954608515612595
"COc1ccc(CCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1OC
",3.28922,0.724366969474,1.8794523523549709
"CCC[C@H](C)[C@H](Br)[C@@H](C)c1ccccn1
",4.3848,0.6925066538179999,3.5454383225563313
"NC(=O)[C@H]1CC[C@@H](C[NH2+][C@@H]2CCc3c(F)ccc(Br)c32)O1
",1.1718,0.859229936605,4.669785877003613
"CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1
",4.8195,0.545185416478,3.3893419412385466
"CC[C@@H](C)[C@@H]1CN(Cc2cc(F)cc(Br)c2)CC[NH2+]1
",2.3819,0.8990843922499999,4.1635802599288105
"Cc1ccc(C(=O)N2CCc3ncnc(NC4CC=CC4)c3CC2)cc1
",3.15652,0.853860669638,2.541946088653944
"[S-]c1cc(-c2cccnc2)nc(-c2cccnc2)n1
",2.5064,0.525473094697,2.7659368556124293
"CN(C)c1ccc(CCCNC(=O)C(=O)NC2CCCCCC2)cc1
",2.6404,0.471667700988,2.047068137585093
"Cc1ccc([C@@H](C)NC(=O)[C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)o1
",2.49192,0.6158002474090001,2.8518530639785267
"CC(C)Oc1ccc(C(=O)NNC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1
",3.8555,0.604990496598,2.4170925703017474
"OC[C@H](C[C@H]1CCCO1)c1ccccc1F
",2.4707,0.8503420582610001,3.0377076708464603
"CC[C@@H](C)N1C(=O)C2(CCCC2)NC(=O)[C@H]1C(C)(C)C
",2.4708,0.843887273094,4.0458842901171215
"O=C(Cc1ccc(F)c(F)c1)NNc1nc(-c2ccncc2)no1
",2.0956,0.698452225359,2.4154241083378434
"O=C(N1CCO[C@H](c2ccc(F)cc2)C1)C1(c2ccccc2)CCC1
",3.8475,0.823207312142,2.667427384019078
"CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1cc(C)ccc1C
",4.15036,0.486571588358,3.178794708420192
"O=C(NC[C@@H]1CCCO1)Nc1cc(F)cc(F)c1
",2.2653,0.873003717899,2.4766243792642135
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1
",3.38772,0.8072741123360001,2.148173395705994
"C[NH+]1CCN(CCCNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)CC1
",0.9631,0.432612796978,3.3196543522028845
"CCC1CCC(NC(=O)Nc2cc(COC)ncn2)CC1
",2.7133,0.870461511294,2.3956936204321693
"Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c1C
",5.00554,0.617267375866,3.746222556261271
"CCc1nsc(N2CCN(Cn3nc(C4CC4)sc3=S)CC2)n1
",2.7450900000000003,0.7526059652699999,3.009846765980828
"O=c1c(-c2ccc(Br)cc2)coc2c3c(ccc12)OCN(CCCN1CCOCC1)C3
",4.0967,0.522523024837,2.663291700221162
"C/C(=C\C(=O)[O-])c1ccc(CC(C)C)cc1
",2.0383,0.727385050932,2.497631480715059
"CN(C)c1ccc(Br)c(S(=O)(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1
",0.8590000000000001,0.795356275222,4.140792421739927
"CO[C@@H](C)c1nc(CS(=O)(=O)c2cc(C)ccc2C)cs1
",3.44124,0.827061325529,3.002694059772581
"CNC(=O)Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1
",1.2866,0.683292003497,4.016669681962173
"C[C@H]1OCC[C@@H]1C(=O)NCCOc1ccc([N+](=O)[O-])cc1
",1.5148,0.492356904972,3.0153914333556147
"COc1cccc(CNC(=O)c2cccc(COc3ccc(C)nc3)c2)c1
",3.90762,0.669364626758,1.893505251778848
"CCCCc1ccc(N2C(=O)S/C(=C(/C)c3cccc(N)c3)C2=O)cc1
",5.2424,0.559109278051,2.4197386570084447
"C[C@@H](CNC(=O)[C@@H]1COc2ccccc2O1)N(C)c1ccccc1
",2.4675,0.916353005146,2.9435458456419923
"CCCCNC(=O)Cc1noc(CN2CCc3c([nH+]cn3C)C2)n1
",0.2393,0.7509613768629999,3.4821779544916898
"COc1cc(Cl)c(C[NH2+]Cc2ccc(Cl)cc2Cl)cc1OC
",3.9276,0.817502042446,2.905427266392305
"C[C@@H]1CCC[NH+](CCNC(=O)c2scnc2C2CC2)C1
",1.0651,0.864554062686,4.744594617715828
"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H](C(=O)[O-])C1
",2.1094,0.829621172203,2.9402389606555417
"CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cc1cccnc1)C2
",2.0397,0.7991173375239999,3.958730803485192
"CCOc1ccc(CNc2cccc(Cl)c2Cl)cc1
",5.0042,0.802697327493,1.6908027896783633
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1
",3.73332,0.806615639385,1.9407857941559763
"CC(C)c1nn(C)cc1C[NH2+]CCCn1cnc2ccccc21
",2.0469,0.682046394419,3.3300474652815257
"Cc1cccc(CN2CCN(CC(=O)N3CCC(C)CC3)C(=O)C2=O)c1
",1.42432,0.773920032429,2.2382307539525956
"CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)c1sc(N)nc1C
",-0.27858,0.8092454182950001,4.7872811224391745
"Cc1ccc2c(c1)cc(CN(C(=S)NCc1ccccc1)C1CCCC1)c1nnnn12
",4.40522,0.453401957054,2.595863974101128
"Cc1cc(NC(=O)NC[C@@H]2CCO[C@@H]2C(C)C)ccc1OC1CCOCC1
",3.73542,0.770859908813,3.3975679788624493
"O=C(Nc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1
",4.4084,0.425305435903,2.651279139794493
"CC[C@@H](Br)C(=O)Nc1ccc(O)cc1
",2.5042,0.645255611501,2.3564237375831567
"COc1cccc(C(=O)C(C)(C)[NH+](C)C)c1
",0.8009999999999999,0.7763915384010001,3.0478924313922886
"C[C@H](S[C@H](C)c1ccccc1)C(=O)NCc1ccccc1Cl
",4.8391,0.78342666378,2.6948776006943795
"Cn1nc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c2c1NC(=O)C[C@H]2c1ccccc1
",3.0249,0.635683696164,3.4113730936678985
"CN1CC(=O)N(CCCC(C)(C)C(N)=S)CC1=O
",0.3795,0.750303549506,2.8263515962046815
"COc1cc(NC(=O)NC2CCCC2)ccc1NC(C)=O
",2.7177,0.7938734093590001,1.8268245852300813
"CN1C[C@@H](c2cc(=O)n3nc(-c4ccc(Cl)cc4Cl)cc3[nH]2)CC1=O
",2.9421,0.7398678413779999,3.4932984829201783
"C[C@H]([NH3+])C1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
",1.5865,0.8323785795280001,3.211223994515925
"COc1ccccc1[C@H]([NH2+][C@@H]1CCc2ccc(C)cc21)c1ccccn1
",3.73892,0.7429603009990001,3.665574506120035
"O=C([O-])C[C@H](NS(=O)(=O)c1cccs1)c1ccccc1Cl
",1.5611,0.869065641635,3.082824675436409
"COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cnc(-c2cccs2)s1
",3.8179,0.740778463731,3.5440958395538225
"C[C@H]1Cc2cc(-c3csc(NC(=O)CCc4ccncc4)n3)ccc2O1
",4.0998,0.711536658773,2.7078481474275553
"CC(=O)N1CCN(C/C(N)=N/O)CC1
",-1.1031,0.269831454657,2.2449826099836367
"COc1cc(Br)c(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1OC
",4.628819999999998,0.545903080269,2.2203256974809964
"Cc1cc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)on1
",2.25202,0.789670955564,2.1812100688318217
"CCc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)o1
",2.11212,0.460883091427,2.6247308883366784
"CC[NH2+][C@H](Cc1ncccc1C)c1ccc(F)c(C)c1
",2.70464,0.887469498802,3.580186174003103
"COc1ccc(O)c(CNC(=O)c2ccncc2Cl)c1
",2.3792,0.907960666186,1.9826124986881408
"COc1cc(Br)cc(C[NH+](C)[C@@H]2CCC[C@@H]2S(C)(=O)=O)c1O
",1.1437,0.797749162226,4.525816070081538
"C[NH+](C)C[C@H]1C[C@H](O)CN1C(=O)c1ccc(Br)cc1N
",-0.2488,0.685751631703,4.115796507054561
"C[C@H]1C[C@@H]1c1ccc(CN(C)S(=O)(=O)N2CCCCCC2)o1
",2.9556,0.8278680990549999,3.1635580831415977
"CC(C)C[NH2+]Cc1c[nH]nc1-c1ccc(F)c(Br)c1
",2.6977,0.8675410607809999,3.7874762294461424
"COc1cccc(N2CCN(c3nn(-c4ccccc4)nc3C#N)CC2)c1
",2.47418,0.7113114481880001,2.349757704778625
"O=C(c1cnc([C@@H]2CCCO2)s1)N(Cc1ccccc1)Cc1ccco1
",4.4302,0.6180420256679999,2.945730961981422
"Cc1ccc(OC(=O)Cc2cc(C)on2)c(C(=O)NCC(C)C)c1
",2.82534,0.646035245651,2.2508174193746324
"N#Cc1ccc(-c2noc([C@@H]3CC3(Cl)Cl)n2)nc1
",2.66448,0.7877746014820001,3.313620958449734
"COc1cc(CN2CCN(C(=O)CC(F)(F)F)CC2)ccc1OC(F)F
",2.8932,0.7042091406800001,2.2390082543607357
"Cc1nc(CC(=O)N2CCC3(CC2)CC(=O)N(C[C@H]2CCCO2)C3)cs1
",2.01412,0.809309623728,3.642899631302378
"C[NH2+][C@@H](c1cscc1C)c1ccc(OC)cc1Br
",3.11022,0.905610083013,3.880803727680505
"C[C@@H](CCOc1ccccc1)C(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",1.6172,0.889103300864,4.625509974853257
"C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(NC(=O)c3ccco3)c1)CS2
",2.9244,0.836945945369,3.142176570271042
"N#CCc1ccc(OCc2cccc(N)c2)cc1
",2.91388,0.8258786491660001,1.8626849526191336
"CC(C)CN1C(N)=[NH+]C[C@]1(C)c1cccc2ccccc12
",1.4219,0.903255513315,3.638804318470173
"COc1ccc(-c2cc(C(=O)N(C)Cc3ccnn3C)c3c(C)nn(C)c3n2)cc1
",2.95802,0.5062145873839999,2.494613593177752
"O=C(NCC(F)(F)F)N1CCN(C(=O)c2cccnc2)CC1
",1.1113,0.9003893958,2.133481490856367
"Cc1cccn2c(=O)cc(C[NH+](C(C)C)C3CCOCC3)nc12
",0.97522,0.927619103575,3.994995506615086
"O=C1[C@H]2CCCN2C(=O)CN1[C@H]1CC[NH+](C2CC2)C1
",-1.3608,0.707652519271,4.843780726388876
"CC(C)c1ocnc1CS[C@H](C)C(=O)NCc1ccc(F)cc1
",3.8752,0.806732825854,3.053344045816268
"O=C(CCC1CCOCC1)N1CCN(c2ncccc2F)CC1
",2.0761,0.855320438917,2.2623030335938097
"C[C@@H]1CCCN(C(=O)Nc2ccc([N-]S(C)(=O)=O)c(Cl)c2)CC1
",3.9587,0.856982325429,3.4108846021349515
"C[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1cc(F)ccc1N1CCC(O)CC1
",1.4423,0.8577814014480001,3.1351608421524237
"CCn1cc(CNC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cn1
",-0.1485,0.781817969902,3.6650262689593216
"CCn1cnnc1CNC(=O)N(CCCO)[C@@H]1CCc2ccccc21
",1.8795,0.809036726531,3.1139139224806165
"Cc1c(C#N)c([O-])nc([O-])c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1
",0.4098,0.742630733037,3.4076204669458727
"COc1ccc(N[C@H](C)C(=O)NCc2ccccc2C)cn1
",2.51542,0.858890403232,2.432241564582542
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccccc2C(F)(F)F)cc1
",3.5659,0.8431141022159999,2.7417293083224195
"CCN(CC)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c2[nH]c2ccccc32)cc1
",1.3415,0.7262033745640001,4.063305441399912
"Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1ccccc1
",3.31882,0.684195323817,1.9072359343701049
"CCc1ccc(CO[C@@H]2CC[C@H]([NH3+])C2)s1
",1.9901,0.841652661951,4.0689879509202305
"C[C@H]1CN(C(=O)CN2CCO[C@H](CC(=O)[O-])C2)CCO1
",-1.9255,0.635604128979,3.580900994234048
"O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2nc(/C=C/c3ccc(F)cc3)nn12
",2.9164,0.388752794173,2.5547085062011234
"Cc1cccc(CN2CCCC[C@@H]2C[NH2+]C2CC2)n1
",1.47032,0.878047371417,3.6890180284298895
"Cc1nc2ccccc2n1CCC[NH2+]Cc1c[nH]nc1-c1ccccc1
",2.88852,0.501455986332,3.2076388800730498
"CO[C@]1(C)C[C@@H](NC(=O)CN2CCCOC2=O)C1(C)C
",1.1485,0.851271352965,3.8148170198750733
"FC(F)(F)CCN1C[C@@H](C2CC2)[NH2+]Cc2ccccc21
",2.301,0.90458948075,3.9099718882888186
"CC[NH+](Cc1ccncc1)[C@@H]1CCCN(Cc2sc(N(C)C)nc2Cl)C1
",2.3269,0.7825399697609999,4.380124823441404
"CC(C)[C@H](NC(=O)c1nnc2ccnn2c1[O-])C(=O)NC1CCCC1
",0.0111,0.808917953618,3.3043617796234743
"COCCOc1ccc(C[NH+]2CCS[C@@H]3CCCC[C@@H]32)cc1
",2.1547,0.814608628387,4.357125001984054
"CCCCC[C@@H]1C[C@@H](O)C=C(C)[C@@H]1C(=O)NN
",1.4999,0.226181239038,3.8528640280270987
"COc1ccc(OCc2nc(C(=O)N(C)Cc3nc(C)cs3)co2)cc1
",3.29932,0.6213509292670001,2.3997155601497315
"COCCCNC(=O)CN1CCN(C(=O)NC2CCCCC2)CC1
",0.799,0.683439015967,2.0443471852609214
"C[C@H]1CCC[C@@H]([NH+](C)Cc2cc(F)cc(Br)c2)C1
",3.1816,0.86106042594,4.4746071062921695
"CN(C)C(=O)CCNc1ccc(OC(F)F)cn1
",1.5732,0.8498483839830001,2.3401488639824954
"CCOc1cccc([C@H]2NC(=O)[C@@H]3COCCN32)c1OC(F)F
",1.5159,0.89637468278,3.552302693709935
"C[C@H]1C[C@H](NC(=O)COc2ccccc2C#N)CN1c1ccccc1
",2.72068,0.90791841104,2.889361435019252
"COC(=O)C(C)(C)CS(=O)(=O)C(C)C
",1.0088,0.675307978729,2.744286920533767
"O=C(CSc1ccncc1)NCc1cc(Cl)c2c(c1)OCCO2
",2.9147,0.832877176469,2.3131845490932363
"COC(=O)[C@H]1CCN(C(=O)c2cccc3[nH]ccc23)C1
",1.803,0.853890045492,2.5016002428290136
"COCc1ccccc1S(=O)(=O)N(C)C[C@H]1CCOC1
",1.49,0.806178026211,2.767508426750356
"Cc1cc([C@@H](O)[C@H]2CC[NH2+]C2)ccc1Cl
",1.26512,0.7922540322930001,4.2837471638003715
"CC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1
",4.2504,0.7549550732610001,3.0261221318001383
"CC(C)C(=O)Nc1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1
",4.9236,0.5825622639010001,2.2260037286237018
"CCS[C@@H](C(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C(C)C
",2.611,0.8300046303849999,3.919493494780767
"CC[C@@H]1CN(Cc2nccs2)C2(CCCCC2)C[NH2+]1
",2.0036,0.923115172931,4.762642722725872
"CCN1CCN(C(=O)[C@@H]2C=C(C(C)C)N=N2)CCC1=O
",1.4415,0.791733367966,3.758536908268837
"COc1ccc(NC(=O)Nc2ccc(C)cc2N)cc1
",3.22982,0.7382738965440001,1.6487545316551735
"Cc1ccc(CCC(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc1
",2.93782,0.8461029024500001,1.6786844845122957
"O=C1[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1
",4.1627,0.51862978658,4.893791023800423
"C[C@@H]1CN(C2CC[NH+](CC(=O)Nc3ccccc3)CC2)CCO1
",0.3931,0.862768004294,3.796225622308807
"CC(C)C[C@H](NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1
",2.8367,0.7021218932709999,2.7857308957247646
"C[C@H](CNc1nnnn1-c1ccccc1)Cc1cccs1
",3.0145,0.7518260714120001,2.8237796938329183
"CNC(=O)NC(=O)[C@H](C)Nc1cccc2c1C[NH+](CCCOC)C2
",-0.1224,0.53992889966,4.240030086644337
"CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N1CCCC2(CCCCCC2)C1
",3.6053,0.7850657708930001,3.3898566292233765
"CCc1nnc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)s1
",2.0139,0.646614137218,2.113442897973835
"C[C@@H]1CCCC[C@@]12NC(=O)N(Cc1cc(Cl)c3c(c1)OCCO3)C2=O
",3.1119,0.808086492876,3.6888678103806463
"COc1ccc(-c2cc(N(C)CCCN3C(=O)CNC3=O)[nH][nH+]2)cc1
",0.8825,0.740833080369,3.3957030238256127
"Cc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)o1
",3.1963,0.7441308946359999,3.2947445705615515
"CCO[C@H]1C[C@H](N(C)C(=O)N[C@@H](C)c2nncn2C)C1(CC)CC
",2.5013,0.828612637816,4.152930306775482
"C[NH+]1CCC(C(=O)N[C@@H]2CCCc3nc(-c4cccnc4)ncc32)CC1
",0.9569,0.875562193263,3.861425880221076
"O=C(c1ccncc1)N(CC(F)F)c1cccc(Cl)c1
",3.6469,0.8399369428219999,2.3343740371496797
"C[C@H]1CC[C@@H](C)N1C(=O)c1ccc(F)cc1O
",2.5443,0.8135149098469999,2.9166358107835
"CSCCC[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
",2.25694,0.79454356546,3.6747339142980735
"CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1
",4.45322,0.6140878636420001,2.2872559940086195
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",3.40212,0.42663871089,2.4393570725899045
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",3.4273,0.66984336928,2.995908895581783
"COC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C)C2
",3.5048,0.859256649839,2.675299629098671
"Cc1ccc(CCC(=O)N2CCC[C@@H](N3CCOCC3)C2)cc1
",2.25082,0.855947842717,2.459679124030965
"CSC(C)(C)CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1
",2.7255,0.8556514245119999,2.7708516039564484
"Cc1nc(CCCS(=O)(=O)Cc2nc(C3CC3)no2)cs1
",2.25952,0.7767965494050001,2.7574245852300834
"CCN(CC(C)C)C(=O)[C@@H](C)Cl
",2.1182,0.626249582995,2.7801538630964284
"O=C(CN1CCN(CC(F)(F)F)CC1)N1CCCC1
",0.7887,0.776527216454,2.063562151071688
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",0.8835,0.720117170572,3.598094559974247
"CCn1cc[nH+]c1[C@H]1CCCN(Cc2c(F)c(F)c(OC)c(F)c2F)C1
",3.2667,0.586143675987,3.9732671757676346
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",3.83012,0.47719060798,1.9701202039344
"O=C1CSc2cc(C(=O)NCc3ccc(CC(=O)N4CCCCC4)cc3)ccc2N1
",3.2158,0.762270306199,2.294480398785936
"C[C@H](C(=O)N1CCCC1)N1CCN(CC(=O)NCCC2CCCCC2)CC1
",1.7015,0.7384643747190001,2.613372819739629
"C[C@@H](O)C[C@H]1CCCCN1S(C)(=O)=O
",0.5714,0.7723201542739999,3.1929561691501327
"N#CCCNC(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.30088000000000004,0.7080997524439999,4.5795144819210325
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",3.0969,0.919298191336,2.7456051906447514
"CC(C)(C)C(=O)COC(=O)c1ccccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O
",3.1382,0.591832378897,3.007159341553812
"C[NH2+]Cc1c(C)nn(C(C)C)c1C
",0.77404,0.748248916232,3.6827411074748895
"N#Cc1cccc(CNC(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)c1
",2.86938,0.917066738052,2.3621959449984047
"COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCC[C@H](C)[C@H]1C
",3.5607,0.853311489734,3.068441665104896
"NC(=S)N/N=C/c1cc(Cl)c2nc(-c3ccccc3)ccc2c1
",3.7223,0.420807498682,2.2828733394073986
"Cn1cc[nH+]c1CN1CC[NH+](CC2CCC(C)(C)CC2)CC1
",0.7561,0.887959752255,4.834518961582361
"CC(C)CNC(=O)N1CCC[C@H](C(=O)O[C@H](C)[C@@H]2CCOC2)C1
",2.0322,0.7888596825399999,3.488462020581782
"COc1ccnc(COC(=O)c2cccc(-c3noc(C)n3)c2)c1
",2.80562,0.662192436355,2.2002368173679443
"CCCc1nc([C@H](NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c2ccccc2)no1
",1.4763,0.694053728731,4.175180255524891
"CN1C(=O)CO[C@H](C(=O)NCCC[NH+](C)C)[C@@H]1c1ccccc1
",-0.7643,0.707986183792,4.0387021352779815
"COCCCNc1ncnc2scc(-c3ccc(F)cc3)c12
",3.9458,0.6756614297769999,2.1964459533406018
"C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)C(=O)Nc1cccnc1Cl
",3.0045,0.64214241142,3.2248797098755206
"Cc1[nH]c(=O)c(C(=O)N(C)Cc2nc(-c3ccccn3)no2)c(C)c1Cl
",2.36234,0.752828494908,2.6865198740790457
"CCC[NH+]1CCC(CNC(=O)N2CCC[NH+](C(C)C)CC2)CC1
",-0.6001,0.646382346202,5.144769471112128
"COc1ccc(Br)cc1C[C@@H](CO)c1cccc(Cl)c1
",4.4297,0.822596024953,2.5113718882888167
"N#CCOc1cccc(-n2cccc2)c1
",2.37968,0.75938394055,2.163077524398324
"Cc1cc([C@@H](C)NC(=O)N(Cc2cccc(F)c2)C2CC2)c(C)o1
",4.47074,0.840771178354,2.761043567217069
"Cc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1NC(=O)c1ccccc1F
",2.69342,0.81600987072,2.7263851410565483
"CC[C@H](C(=O)[O-])C1=CCCc2c(C)ccc(C)c21
",2.4091400000000003,0.817702191709,3.6340597841954176
"O=C(NCc1cc(Cl)ccn1)Nc1ccc2c(c1)OC1(CCCC1)O2
",4.0982,0.83258149104,2.922760208044368
"COc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl
",3.9709,0.792235472221,2.1385247655884068
"O=C(CCc1ccco1)Nc1ccc(-c2cn3ccsc3n2)cc1
",4.2271,0.569072223665,2.271916877662824
"Cc1ccc(NC(=O)c2nnc(SCC(=O)N3CCCCC3)s2)cc1
",3.20342,0.799068880179,2.13774931309972
"CC(=O)N[C@@H](CC(=O)OCC(=O)N1CCc2ccccc21)c1ccc(Cl)cc1
",3.0398,0.747541585667,2.5808562825732584
"Cc1cnccc1CN(C)C(=O)c1ccc(-c2ccccc2)[nH]1
",3.65732,0.7781615957629999,2.3061306820647416
"C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H]1COCCO1
",2.456,0.92711074964,3.0547842359922885
"NC(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)c(N)c(Cl)c2)C1
",2.3048,0.725947198583,2.650238999043836
"COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1
",2.1315,0.820779220531,2.4214270141854968
"C=CC1CC[NH+](Cc2c[nH]nc2C(C)(C)C)CC1
",1.6881,0.790462130131,4.681715118299606
"O=C(OCC(=O)N1CCc2sccc2C1)[C@H]1Cc2ccccc2O1
",2.1797,0.8043366816869999,2.860114776008277
"O=C(Cn1cnc2sccc2c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
",3.4739,0.507301918034,2.8956438238371813
"COCC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
",3.8263,0.874778069759,1.622289074743664
"O=C1C(=O)N(Cc2cccs2)c2c(F)cccc21
",2.6167,0.776856543229,2.215808186172909
"O=S(=O)([N-]c1cccc2c[nH]nc12)c1ccc(S(=O)(=O)N2CCCC2)cc1
",2.7415,0.6972219526989999,3.2487139738260344
"Cc1cc(C)c(NC(=O)C(=O)NC[C@H]2CCC[C@@H]2O)c(C)c1
",1.82756,0.750547582594,2.937872017567829
"CCn1c(C(=O)OC)c(N)c2c1-c1ccccc1-n1nnnc1-2
",1.4999,0.568468449644,2.84014213983774
"CC(C)N(C(=O)C[NH+]1CC[C@H]2CC[C@@H](C1)N2C)C(C)C
",0.3832,0.825186827476,5.444046238636867
"O=C(Nc1ncc(Cc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",3.7707,0.630213415393,2.049054481960784
"O=C(N[C@H](C(=O)[O-])c1ccccc1C(F)(F)F)c1cscn1
",1.3829,0.928467801174,3.3117648896445764
"C[C@@H](Nc1ccc(F)cc1I)C1CC1
",3.6407,0.8187635862270001,2.7515966120770834
"C/[NH+]=C(/NCC1CC1)N[C@H]1CC[NH+](CC2CC2)C1
",-2.2908,0.348443154688,5.547925398590182
"CN(Cc1ccccc1O)C(=O)NCCCN(C)c1ccccc1F
",3.1992,0.7466040441060001,2.209926181231588
"C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1
",4.5366,0.67571744898,2.592659862278237
"O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ccc(N2CCOCC2)cc1
",3.6554,0.681396300107,2.776040924986676
"CC(=O)N[C@H](CC(=O)N[C@H](c1cccs1)C(C)C)c1cccs1
",3.8904,0.769758542379,3.0902752122010586
"C[C@@H]1CN(c2ccc(NC(=O)CN3CCOC[C@@H]3C3CC3)cc2)C[C@@H](C)O1
",2.3495,0.859544476766,3.3404783574229926
"CCOc1cc2c(cc1NC(=O)N(C)CCOC)O[C@@H](C)C2
",2.5188,0.875765859175,2.800539921170428
"CCn1c(N2CCCCC2)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O
",4.4825,0.4184161768020001,2.6416027270384035
"COc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)NC1CC1
",2.4444,0.809560135314,2.7851729734807904
"CCCOc1ccc(S(=O)(=O)NC(C)C)c2ccccc12
",3.3153,0.874651297497,1.9443714718910563
"C[C@@H](c1ccncc1)[C@@H](O)c1ccccc1F
",3.0578,0.870004182848,2.8371123576062427
"Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1
",-0.69148,0.569500378474,4.854816457537039
"C[C@@H](CCCO)[NH2+][C@H](C)c1cnccn1
",0.262,0.7247416480709999,4.360375735228944
"CNC(=O)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)ccc1F
",2.994,0.505701073736,2.178583044374633
"Cc1nc(C[NH+]2CCC(C)CC2)cs1
",1.26632,0.788544803699,4.215849431845985
"O=C(NCc1cc(F)ccc1Br)NC[C@H](O)c1ccco1
",2.714,0.7668157794249999,2.7393135753150237
"CCC(=O)Nc1nc2ccc(NC(=O)CCc3nc(-c4ccc(C)cc4)no3)cc2s1
",4.57452,0.420424264729,2.2462900475954832
"CCOc1cc(C(=O)Oc2ccccc2OC)cc(Br)c1OC
",4.0842,0.5368207044609999,1.9080265518199864
"C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)SC1=S
",4.61002,0.211701574219,2.286921331777636
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)CSCC(N)=O
",1.3388,0.864725806486,2.7090011364654583
"O=C1CC[C@@H](C(=O)Nc2ccc3c(c2)CCCO3)O1
",1.6557,0.829014753465,2.759749776681637
"Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1NC(=O)c1ccco1
",4.14882,0.844305382313,2.6874685314439546
"O=C1C[C@H]([C@@H]2N=CC(c3cccnc3)=N2)CN1Cc1cccnc1
",1.7249,0.8680185237549999,3.7901517243927585
"c1ccc2c(c1)CC[C@@H](N[C@@H]1CC[NH2+]C1)C2
",0.4692,0.755811097739,4.0990827126524785
"CN(C)C(=O)NCC1([NH3+])CCCCC1
",0.2024,0.6735411669410001,3.5135016383237163
"O=C(NCCC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2ccccc2c1
",3.2123,0.437397896912,2.1055361061268645
"CC[C@@H](CN[C@H](C)c1cnc2cc(C)nn2c1C)[NH+]1CCc2ccccc2C1
",2.4165400000000004,0.692556435565,4.504321378809072
"Cc1cc(CN(C)C(=O)Nc2ccccc2F)on1
",2.78602,0.920311491295,2.0991337040470133
"COc1ccc(C2=N[C@H](c3ccc(OC)c(Br)c3)[NH2+][C@@H](c3ccccc3O)C2)cc1
",4.3682,0.560054614398,3.720923498128206
"CC[NH+](CC)Cc1ccccc1CNC(=O)Nc1cccc2c1OCCO2
",2.2042,0.702183855151,3.1087111689386133
"Cn1c(=O)oc2ccc(NC(=O)c3cc(F)ccc3O)cc21
",2.2285,0.761911956057,2.145343785938333
"CC1(C)N=C(O)N(C[C@@H](O)CN2CCN(c3nsc4ccccc34)CC2)C1=O
",1.314,0.7909836935519999,3.384448492894583
"COc1cc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1cccc(C)c1
",2.72222,0.596457005912,3.0155298638385464
"COc1ccc(C(=O)C[n+]2cccc(C(=O)N/N=C/c3ccco3)c2)cc1
",2.2225,0.302293275761,2.4881549559208618
"COc1cc(CNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c2ccccc2n1
",1.8059,0.8636946076469999,2.8407720614225203
"c1coc(C2=NN=C(NC3CC3)SC2)c1
",1.8385,0.834164707939,2.8907558460766434
"C[C@@H](CCl)CS(=O)(=O)N[C@H](c1cccs1)C1CCCC1
",3.7737,0.747884284406,3.535411433794488
"CCOC(=O)NNS(=O)(=O)c1ccc(Cl)cc1F
",1.4185,0.8315401432189999,2.197344272145761
"O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(C(=O)[O-])cc1
",1.0027,0.7095549271870001,3.120706829213568
"CCN(CC)C(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1
",3.05582,0.5464327081970001,2.344079911115813
"O[C@H](CN1CCN(c2ccccc2F)CC1)Cn1nnnc1-c1ccccc1
",1.6623,0.7051229491969999,2.6682916662386815
"Cc1cc(C)c(Cn2c([C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)nc3ccccc32)c(C)c1
",5.25906,0.407802180624,2.9622835353988908
"CC[NH+](Cc1ccc(C(=O)N(C)C)cc1)Cc1ccccc1N1CCOCC1
",1.83,0.799313323488,3.4091996540435607
"C[C@@H](NC(=O)N(CCO)[C@@H]1CCCc2ccccc21)[C@@H]1CCCO1
",2.6354,0.868327310537,3.4679954675678664
"CC[C@](C)([NH3+])CNCc1ccc(Cl)s1
",1.9017,0.8064089858300001,3.762387705194493
"Oc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)c(O)c1
",3.1404,0.503235121777,2.4875233571867557
"NC(=O)[C@H]1CCC[C@@H]([NH2+][C@H]2CCc3sc(Cl)cc32)C1
",1.9963,0.8854872151090001,4.778747393055543
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC[C@H](O)Cc1ccccc1
",1.56152,0.415169659976,2.5050133296137886
"Cc1n[nH]c(-c2ccc(C(=O)NC[C@]3([NH+](C)C)CCC[C@@H](C)C3)cc2)n1
",1.60332,0.7684481115970001,4.159791479665596
"CCn1nc(C)c(NC(=O)N[C@H](CC(=O)OC)c2ccccc2)c1C
",2.94574,0.781848627476,2.617732902413726
"CN(C)NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2
",4.2382,0.5346033431,2.3149631037945344
"CC[C@H](NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1)c1ccc(OC)cc1
",1.9066,0.7736663133220001,3.2621811925050985
"C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12
",1.3701,0.587307932688,4.43689795679905
"Cc1noc(Cl)c1CCC(=O)NCc1csc(C2CC2)n1
",3.21932,0.871441884763,2.637164872061895
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC[C@H]1CC=CCC1
",2.69552,0.665910621292,3.2114022188931934
"O=C(Nc1cccc2cn[nH]c12)c1ccc2[nH]c3c(c2c1)CCCC3
",4.1753,0.495645453319,2.3790289908543976
"CC[C@H](CO)N(Cc1ccco1)C(=O)c1sccc1NC(C)=O
",2.7128,0.810431173144,3.0736308246624224
"CC1=C(C)C[C@@H](C(=O)NNC(=O)c2ccccc2C)[C@@H](C(=O)[O-])C1
",0.8685200000000001,0.644637407056,3.412712411116652
"Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)NC2=NC(SCc3ccc(F)cc3)=NC(=O)[C@@H]21
",3.70642,0.688273448249,3.7118342489308542
"O=C1NC(=O)[C@@](Cc2ccccc2)(C2CCN(C(=O)C3(N4CCOCC4)CCCCC3)CC2)N1
",2.081,0.6488071366179999,3.3925610864192985
"C[C@H](C(=O)N(C)C)[NH+]1CCC(c2ccccc2)CC1
",0.9256,0.872696036568,3.856403683529508
"N#CCCn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O
",2.84278,0.867740307196,2.2928672278592264
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
",3.0054,0.862766011042,2.945552017567828
"Cc1cccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)c1
",4.15462,0.7764048707790001,2.0430170553224585
"C[NH2+][C@H](c1ccc(Cl)c(OC)c1)[C@@H]1C[C@@H]1C
",2.2389,0.860504257465,4.1003102522496615
"CC(C)[C@@H](C)CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
",3.1824,0.8360759389970001,2.4539904203639225
"Fc1ccc(C(F)(F)F)cc1NCc1cnc(Cl)s1
",4.5665,0.8032269523219999,2.3902732038795467
"C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCCCC1CCCC1)CS2
",2.9171,0.7577836598469999,3.26039894064475
"C[C@H](OCC(C)(C)C[NH3+])c1ccccc1
",2.0323,0.7932954844410001,3.3977191165525444
"C[C@H]1CCC[C@H](OCC(=O)N2CC[C@H](C(N)=O)c3ccccc32)C1
",2.5875,0.919692192937,3.408700258045931
"Cc1ccc(-n2nnnc2SCC[S@@](=O)c2ccccc2)c(C)c1
",3.17904,0.624349667415,2.911372664207036
"CC/[NH+]=C(\NCc1c(O)ccc2c1CCCC2)NCC1CC1
",0.8167,0.488748084902,3.3602222582856585
"CC(C)(C)C(=O)NCc1ccc(-c2ncncc2-c2ccncc2)cc1
",3.8679,0.7536007107260001,2.2733114021455734
"Cc1ccccc1[C@@H](C)[NH2+][C@@H](C)c1ccccc1N(C)C
",3.44662,0.8719206098350001,3.5990115115824715
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(F)c1
",3.1366,0.612325433759,3.0499802802636804
"Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C(=O)N4CCCCC4)cn(C)c3=O)CC2=O)cc1
",2.31142,0.79747445885,2.7615709671614503
"CC[C@@H](CO)NC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1
",3.4847,0.7475657220999999,2.5717372499229523
"COCCOc1ccc([C@H](C)[NH2+][C@H]2COc3ccccc32)cc1
",2.4699,0.798040867765,3.610255540128727
"N#C[C@H](OC(=O)c1cc(F)cc(Br)c1)C1CC1
",3.04718,0.796674826434,3.0877081142983767
"CSC1=NCCN1C(=O)c1ccc(OC(C)C)cc1
",2.6486,0.850264633499,2.3708840668917173
"CNC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCCCC3)nc2)cc1
",3.4656,0.755608840338,1.9642448967492656
"Cc1cc(C)c2c(c1)N(C(=O)CCn1cncn1)CCC2
",2.26444,0.870283340863,2.4996966973552475
"CN(CCOCC1CC1)C(=O)C(=O)Nc1cccc(F)c1
",1.6492,0.646260558087,2.248344681440127
"Cc1cc(/C=C2\C(=O)N(C)C(=O)N=C2[O-])c(C)n1-c1cccc([N+](=O)[O-])c1
",1.7365400000000002,0.468139199187,3.0327461936609934
"CC(C)(C)N(CC(=O)[O-])C(=O)c1ccc(N)cc1
",0.2594,0.797011652019,2.673395786057382
"COc1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1
",1.8614,0.448528122847,2.6486193789821897
"CCC[C@H](CO)c1ccccc1C
",2.87102,0.7455307682439999,2.4638197440051086
"CCCC[NH2+][C@@H](C)Cn1ccnc1
",0.6351,0.655311937918,4.223686272071634
"CC[C@H](CCO)Nc1ccc2cc(Br)ccc2n1
",3.5702,0.865701459387,2.7353818453275633
"Cc1cc(C)c2c(NCC3(Cn4cc[nH+]c4C)CC3)ncnc2n1
",2.45796,0.782443275741,3.7737178718633215
"CC(=O)Nc1nc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cs1
",1.66,0.887770574028,3.391698514232574
"O=C(NC[C@@H]1CC[NH2+]C1)c1cccc2c1OCCO2
",-0.2291,0.818146654275,3.74821217927904
"O=C(N[C@@H](CO)c1ccco1)c1cccc([N+](=O)[O-])c1
",1.6512,0.642998650688,2.6104262838932133
"COCCCN1C(=O)c2ccccc2N[C@]1(C)c1ccc(C)cc1
",3.77212,0.8260690167170001,2.786750580791729
"CCC[C@@H]1C[C@@H]([C@H]([NH2+]CC)C(C)C)CCO1
",2.1896,0.7429796231010001,4.639558812991245
"CCOc1c(CN2C[C@H]3C[NH+]4CCCC[C@@H]4[C@@H]3C2)c(C)nn1CC(C)C
",1.74522,0.844600179422,4.915576314594198
"Fc1ccccc1[C@H](C[NH2+]C1CC1)CC1CCOCC1
",2.4518,0.8492238703820001,3.7377130307670288
"CCCCCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1
",0.8112,0.71917649594,2.0638388723145145
"Cc1cccc2c(CCNC(=O)NC[C@@H](O)C(C)(C)C)c[nH]c12
",2.72502,0.6807981538,2.9035637230140714
"Cn1ncc(CN2CCCC3(C2)OCCO3)c1C(F)(F)F
",1.7778,0.8408854706450001,3.512740954715283
"C=CCNC(=O)NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
",0.2587,0.57981134489,2.1421338176388467
"C[C@@H]1C[C@H]1C(=O)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
",2.9712,0.8465831879569999,2.846285951994057
"CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cc2occc2n1C
",2.2988,0.774182009479,2.3462138735392792
"CNC(=O)CC1CCN(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)CC1
",2.8182,0.913997030733,2.886641391934786
"Cc1ccc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)cc1
",4.7507199999999985,0.760655488571,2.5162945398430043
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)NCC1CCC1
",3.5132,0.8866971470939999,2.963268877944923
"Cc1ccc(NC(=O)[C@H](C)[NH2+]CCO)cc1
",-0.12228,0.671526178906,3.423670777036921
"CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(C)c2)c1
",0.6004,0.8899035989540001,2.195568741802143
"O=C(Nc1ccc2c(c1)OCCO2)[C@H]1COc2ccccc2O1
",2.2363,0.923099968261,2.5278482737574457
"CN/C(=[NH+]\CCOC)N(C)Cc1ccccc1Cl
",0.0742,0.464385060277,3.2846548106072997
"Cc1cccn2c(=O)cc(C[NH+](CCO)C(C)C)nc12
",-0.21148000000000006,0.820516181379,4.027104460716391
"N#Cc1cccc(NC(=O)c2cc(S(N)(=O)=O)ccc2F)c1
",1.5970799999999998,0.901919389077,1.953422587955988
"Cc1csc(C[S@@](=O)CC(=O)Nc2ccc(Cl)cc2C)n1
",3.30074,0.89074326361,2.955070033526594
"CCC[C@@H](O)c1ccn(C[C@H]2CN(CC)CCO2)c1
",2.0423,0.860002369096,3.540834783392768
"COc1ccccc1OCCN(C)[C@H]1C[C@H](C)OC1=O
",1.7098,0.7477596816240001,3.043079290937343
"C/[NH+]=C(/NCCN1C(=O)CNC1=O)NCc1ncc(C)s1
",-2.25108,0.296529654927,3.678151573496054
"CCC(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1
",2.4981,0.831586058565,2.8681879989047854
"C/C=C/C[S@@](=O)CC(=O)Nc1c(C)cccc1C(C)C
",3.38172,0.8014005697609999,3.168226558618489
"O=C(Nc1cccc(F)c1)c1ccc(Br)s1
",3.902,0.865584909391,1.8051300138098694
"Cc1c2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c(C)n1Cc1ccc(F)cc1
",4.65974,0.4108142939,2.4405545785113962
"Cc1cccnc1NC(=O)Cn1ccc(=O)c2cccc(F)c21
",2.48272,0.807287265504,2.3098259268199883
"NC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H](OCC2CC2)C1
",0.3055,0.7314641346070001,4.572337778680678
"CCc1ccc([C@@H](C)NC(=O)C[n+]2ccc(C)cc2)cc1
",2.72232,0.836882751202,2.658456730464957
"CC(C)C(=O)N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O
",1.7652,0.863700474908,3.250835769586061
"C[C@H]1CN(C(=O)NCc2ncn(C)n2)CC[C@@H]1c1ccccc1
",2.1503,0.947462635118,3.2985852865017584
"CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Cc1ccc(N2CCCC2=O)cc1
",4.9287,0.368447013104,2.4565908826328062
"COc1ccc([C@H]2C[C@@H](C)[NH+](CC(=O)N3CCC[C@H](C(N)=O)C3)C2)cc1
",0.1798,0.806377542818,4.237427788407317
"CC(=O)NCCc1ccccc1[N+](=O)[O-]
",1.2734,0.604807532368,1.8261999105487592
"Cc1cc(Cl)ccc1NC(=O)NCc1ccc(N2CCOCC2)cc1
",3.80672,0.845784511682,1.8809550823304877
"O=C(c1cc2n(n1)CCC[NH+](Cc1ccc(-c3cc[nH]n3)o1)C2)N1CCCC1
",1.091,0.7180241880179999,4.380965666555145
"CCNS(=O)(=O)[C@H]1CC[NH+]([C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)C1
",-0.5241,0.7316007428839999,4.9796144571278615
"COc1ccccc1[C@H](CNC(=O)Nc1ccncc1)[NH+]1CCCCC1
",2.0218,0.746273737141,3.678596527994354
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)NCCS(C)(=O)=O
",-0.0801,0.800606966841,4.073956837505418
"C=C(C)[C@@H]1CC(N)=C(C(C)=O)C1
",1.7743,0.6382145994080001,3.8393091484562287
"Cc1ccccc1[C@@H](O)CNC(=O)N[C@@H](C)c1c(F)cccc1Cl
",3.88132,0.7410901425749999,2.913051744091369
"CC[C@H]([NH2+]C[C@@H]1CN(C)CCN1C)c1cc(C)ccc1OC
",1.2639200000000002,0.868800680718,3.9534539217292406
"Cc1cc(CN2CC[NH+](C3CCSCC3)CC2)on1
",0.57912,0.89594860521,4.0926901523157255
"COc1ccccc1CN(Cc1ccco1)C(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1
",3.6308,0.529001832564,2.711873113633395
"O=c1[nH]cnc2oc3ccccc3c12
",1.6693,0.585283116965,2.4321683905701867
"Cc1cc(C[NH+]2CC[C@@H](C)C2)c(C)n1CCN1CCOCC1
",0.8618399999999999,0.8850701420679999,4.3210956439414545
"CCn1nc(C)c(CNS(=O)(=O)c2ccc(C)cc2C)c1C
",2.61518,0.917727235489,2.2130521707460784
"O=S(=O)(Nc1ccncc1)c1ccc(F)cc1
",2.0215,0.913185232174,1.710888697225171
"CC[NH2+][C@H]1[C@@H](S(=O)(=O)CC(C)C)CCCC1(C)C
",1.5878,0.8361902694359999,4.6388808621503985
"Cc1sc2nc(SCC(=O)NCc3cccnc3)nc(N)c2c1C
",2.69384,0.534922024026,2.3702391388316477
"O=C1CN(C(=O)C(=O)Nc2cc(F)ccc2Cl)CCN1
",0.376,0.7520159293600001,2.2687876835033265
"COc1ccccc1NC(=O)Nc1ccc(Cl)cc1F
",4.1317,0.8598043239390001,1.6290583778090202
"COc1cc(/C=C2\NC(=S)N(c3ccc(C)cc3C)C2=O)ccc1O
",3.27984,0.6432123465990001,2.3354024067452053
"O=C(Nc1nc2ccccc2[nH]1)C1CCN(C(=O)C2CC2)CC1
",2.15,0.914476542814,2.0790684443025054
"Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4c(c3)CCCO4)C2)cc1
",5.07802,0.545378182286,2.9647643068808063
"COc1cc(NC(=O)CSc2ccccc2Cl)cc(OC)c1
",4.088,0.776447902968,1.8522404787748477
"O=C([C@@H]1CCCO1)N1CCCC[C@@H]1Cn1cccn1
",1.4432,0.837242379465,3.1699105159934997
"Cc1cccc(N2N=C(C(=O)NC(C)(C)C#N)CCC2=O)c1
",1.8962,0.930001275234,2.6591448956482964
"CCc1ccc(C[C@H](O)[C@@](C)(CC)[NH+]2CCCC2)s1
",2.0613,0.823747819355,4.799129171394703
"CCCc1c(C(=O)NNC(=O)c2ccc(C)o2)[nH]c(C)c1C(=O)OC
",2.03844,0.568329394311,2.4933711456789047
"CC[C@@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1c(C)nn(C)c1C
",3.41024,0.874202617419,3.3224667760652458
"CCN(C[C@H]1CCOC1)C(=O)NC[C@H](c1ccccc1)N1CCOCC1
",2.1279,0.811377504245,3.080488878589671
"C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
",3.4022,0.521884410901,1.9196401289395943
"CC(C)CCNc1ncnc(NC2CCCCCC2)c1N
",3.6515,0.6789745695180001,2.3116428512014
"C[C@H]1CCC[C@@H](OCC(=O)OCc2nc(C3CC3)cs2)C1
",3.659,0.7324004847329999,3.3322699731209333
"O=C(COn1nnc2ccc([N+](=O)[O-])cc21)Nc1cc(Cl)cc(Cl)c1
",2.7136,0.533933482432,2.4736558515612583
"C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1
",4.3582,0.7727506751000001,2.6420576654286254
"FC(F)(F)CC[NH2+][C@H]1CCOC2(CCCCC2)C1
",2.3841,0.834045064615,4.729465006744659
"CC(C)CCO[C@@H]1CCN(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)C1
",4.1066,0.739449359547,3.21524709185472
"COC(=O)Cc1nc(CSC2CCCC2)no1
",1.9609,0.7544127607800001,2.605953238041497
"CC(=O)N(C)c1cccc(NC(=O)N[C@H](C)c2cn(C)nc2C)c1
",2.59392,0.902295671388,2.805321437039554
"O=C(Nc1cccc(N2CCCN(Cc3ccccc3Cl)C2=O)c1)c1cccs1
",5.4861,0.570543410801,2.1904105259168283
"Cc1cccc(C)c1OC1CCN(c2ccc(C(N)=O)nn2)CC1
",2.24014,0.93389778317,2.368437102632553
"COC(=O)[C@H](C)[C@H](C)Sc1ccc(Br)cc1
",3.7388,0.607912992836,3.0945718226703693
"C=CCS(=O)(=O)/N=c1/[nH]c2c(s1)C[NH2+]CC2
",-0.8878,0.7250284734010001,5.066806936886794
"C[C@H](Oc1ccc(Br)cc1)C(=O)NCC(=O)NC1CC1
",1.6112,0.833396363623,2.299235369807299
"CS(=O)(=O)c1cnc(N2CCCCC2)nc1C1CCN(C(=O)c2ccncc2)CC1
",2.2852,0.7368832662800001,2.537968844902771
"Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CC(C)(C)C)c1C
",3.68574,0.8186139886470001,2.718175463958316
"CCn1nc(C)cc1-c1nn2c(-c3ccccc3)nnc2s1
",3.04462,0.576715264542,2.46591374180214
"CN(C)c1ccc(CCCNC(=O)NN[C@]2(C)CCS(=O)(=O)C2)cc1
",1.0662,0.501311288754,3.2046593238184102
"CC1=C(C)C[C@@H](C(=O)[O-])[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
",2.4665,0.7194335002410001,3.4832735137426076
"Cc1cc(NC(=O)c2cccc(CC#N)c2)c(C(N)=O)cc1F
",2.5514,0.906031301346,2.1436628498969106
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3N3CCCCC3)C2)cc1
",3.7448,0.5802629068330001,2.693202164928419
"COc1ccccc1C(=O)Nc1cc(C)on1
",2.24392,0.883041740598,1.7506848510713269
"CCCC1CCC([C@](O)(C(=O)OC)C(C)C)CC1
",3.153,0.7579714446220001,3.1002415738343503
"C[C@@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)[C@H](C)[C@@H](C)O
",2.8303,0.897380404603,3.561672839193964
"CC1(C)CCCC/C1=C\C(=O)NCC(C)(C)c1ccncc1
",4.002,0.823739411961,2.9486045677794426
"O=C(CCC1CCCC1)N1CCN(C(=O)c2sc3ccccc3c2Cl)CC1
",4.8095,0.701010440698,2.19320347663092
"CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)ccc1OC
",4.05322,0.433108035765,3.2929068260163796
"O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Oc1ccccc1
",1.5396,0.684688257217,4.196194103694287
"CSc1ccc(CN(C)C(=O)C(=O)Nc2ccccc2F)cc1
",3.1447,0.681698900309,2.068791215281527
"Cc1ccc2[nH]nc(C(=O)N3CC(O)C3)c2c1
",0.68802,0.7715966811730001,2.269249887896203
"Cn1cc(S(=O)(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c(=O)n(C)c1=O
",1.6757,0.48156825806,2.9147431140443025
"C[C@H]1C[C@@H](C)CN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)C1
",4.7979,0.507601777742,3.1789183175759925
"O=C(Nc1ccccc1-n1ccnc1)c1ccc([N+](=O)[O-])o1
",2.6258,0.586850586004,2.303646434109833
"CN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCS(=O)(=O)CC1
",2.4072,0.8481368241089999,2.5234479725713737
"CC(C)NC(=O)Cc1ccc(NC(=O)CCc2cn3cccnc3n2)cc1
",2.3677,0.6732380645489999,2.3133990887111486
"C[NH+](C)[C@H](CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccco1
",2.6875,0.6851944349089999,3.1431744065368656
"O=C1S/C(=C\Nc2cccc3ccccc23)C(=O)N1Cc1ccccc1
",4.9887,0.638245876919,2.0778029712450383
"FC(F)(F)c1cccc(CN/C(=N\c2ccccc2)NC2CC2)c1
",4.2347,0.622615410063,2.3018248854379824
"[NH3+][C@@H]1C[C@@H]1c1cccc(F)c1F
",1.0626,0.66122577974,3.719543587173524
"Cc1sc(NC(=O)CN2CCO[C@@H](CO)C2)c(C#N)c1C
",0.8682200000000001,0.87507856251,2.9358787868422453
"CCCC1(CCC)C[NH+]([C@@H]2CNC[C@@H]2OC)C1
",0.4583,0.721013869357,4.848844292958124
"NC(=O)[C@H](NC(=O)NCc1cc2ccccc2o1)c1ccccc1
",2.4586,0.672149157673,2.536639553839142
"CC(=O)N(c1nc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cs1)c1ccc(F)cc1F
",5.1288,0.357731722074,2.676869333239312
"CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)[O-])s3)c2C)cc1
",1.76984,0.7059296209479999,2.708363917652475
"NC(=O)CCN(Cc1ccccc1)C(=O)Cc1cccc2ccccc12
",3.2865,0.701254585484,1.9098596433098132
"CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)cc1
",3.2816,0.923101607224,2.4851005375053745
"C[C@H]1CN(c2cc(CNC(=O)N[C@@H]3CC[NH+]4CCCC[C@H]34)cc[nH+]2)CCO1
",-0.2653,0.70201463729,5.445691634832977
"CC[NH+](CC)CCn1ccc([C@H](O)C2CC2)c1
",0.8562,0.7347817225,4.572272107751731
"CN(C)c1ncccc1N(C)C(=O)c1cc(F)c(F)cc1Cl
",3.3558,0.79672037683,2.4689173597943186
"COc1ccccc1CNC(=O)c1cc(NC(=O)C(C)C)n(C)n1
",1.9532,0.8523765237980001,2.1276307060879187
"O=C(NO[C@H]1CCCCO1)[C@@H]1CCCN1C(=O)C1CCCCC1
",2.1321,0.807523498215,3.1239682841011733
"Cc1n[nH]c(SCC(=O)N2CCCC(C)(C)CC2)n1
",2.24392,0.8657759770479999,2.8147682468626893
"COC(=O)c1cc(Br)cnc1N
",1.2129,0.746416443963,2.123913676792453
"CN(c1nc2c(s1)[C@@H]([NH3+])CCC2)C1CCC(C)(C)CC1
",3.1674,0.897358825301,4.009876833343761
"CCOC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
",3.23692,0.467417527941,2.130390079558497
"CCc1nn(C)c2c1nc(CCl)n2Cc1ccc(C)cc1
",3.42772,0.6779775875149999,2.5966871667163947
"COC[C@H](C)CC(=O)NCc1ccc(C(N)=S)cc1
",1.6096,0.751344650504,2.52241769491725
"CSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C)cc3)nc12
",4.3056199999999984,0.5261906807410001,2.387335800642104
"CC(C)(C)c1ncc(NC(=O)c2ccn(-c3ccccc3)n2)cn1
",3.2121,0.791493630069,2.275869455573728
"CC(C)[C@](C)(O)CNC(=O)[C@H]1SCCc2sccc21
",2.6017,0.895790828527,4.022226302130441
"Cn1c(COC(=O)c2ccccc2OC(F)F)nnc1-c1ccccc1
",3.4405,0.617739765796,2.1491114021455733
"C[C@H](Oc1cccc(C#N)c1)C(=O)OCc1nccn1C
",1.80248,0.7883086462369999,2.7493931059538745
"COCCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1OC
",-1.2467,0.648286555019,3.3874682614324665
"C[NH+]1CCC(CNC(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)CC1
",-2.4922,0.552995538952,4.808958838831494
"CCOc1ncccc1CNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
",2.4672,0.845511437145,2.089092244549459
"C[C@H]([NH2+][C@H](c1ccc(Cl)cc1)[C@@H]1C[C@H]1C)c1ccc(F)cn1
",3.8958,0.8605054887279999,4.2355698449054815
"COc1cccc(N2CCN(C(=O)Cc3cccc(OCC#N)c3)CC2)c1
",2.48888,0.7860808206669999,2.0729531807729327
"CCN(Cc1ccc(Cl)s1)[C@@H](C)c1nc2ccccc2c(=O)[nH]1
",4.2211,0.721309599884,2.958095388271889
"Cc1cc(CC(=O)Nc2ccc3[nH]ccc3c2)no1
",2.64552,0.752741509889,2.208296495972069
"C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2)n1N)c1ccc(F)cc1
",2.6979,0.242775016643,2.2660698523549705
"CCCc1cc(COC)c(C#N)c(=O)[nH]1
",1.34548,0.8169415008069999,2.620506477152885
"C[C@@]1(C(=O)[C@@H]2CCCS2)CCCO1
",2.0202,0.685243130157,4.122398909350396
"O=C(NCc1cccs1)N[C@H](c1ccc(F)cc1)C1CCC1
",4.2278,0.816858387287,2.5635429116226
"CCc1ccc(C(=O)CSc2nnc(Cn3cncn3)o2)cc1
",2.2468,0.486214984494,2.374849531871652
"COc1ccccc1N(C)C(=O)[C@@H](C)NC(=O)OC(C)(C)C
",2.5712,0.925893788386,2.5572688684244187
"c1cn(C2CC[NH+](Cc3ccc(N4CCCCC4)cc3)CC2)cn1
",2.2934,0.934759928147,3.43042126552848
"COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCOCC3)nc2c1
",2.0089,0.664634002873,2.131465606808435
"Cc1ccc(S(C)(=O)=O)cc1C
",1.70694,0.670722261558,1.5774224547080866
"Cc1nc([C@@H](NC(=O)c2ccc(=O)n(C)n2)c2ccccc2F)no1
",1.13022,0.771443854403,3.0786635378652316
"CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])N2C1=O
",4.3769,0.351434234379,3.23600963354624
"COc1ccc(CNC(=O)COc2c(C)cc(C=O)cc2C)cc1
",2.8197400000000004,0.7890528157600001,1.993476661624921
"NC(=O)C1CC[NH+](CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)CC1
",1.106,0.695248630961,3.457602878237049
"CC[NH2+]C[C@@H](C)Oc1ccccc1C
",1.34562,0.7601445481389999,3.5786191595700765
"C[C@@H]1CCCCN1C(=O)CSCCN1CCOCC1
",1.4528,0.7235395185519999,2.7173377487096104
"CS(=O)(=O)CCC(=O)NC1(c2ccc(F)cc2F)CCOCC1
",1.5214,0.884878991782,2.670491421325483
"Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3nc4ccccc4n3C)c2)cc1
",2.68622,0.3671702224840001,2.2357618616537867
"Cc1n[nH]c2ncc(NC(=O)N(C)Cc3cccc(C(F)(F)F)c3)cc12
",3.94902,0.714756760971,2.522010258694431
"O=C(NC(=S)NCc1cccnc1)c1cccs1
",1.9476,0.846791936047,2.0952444200747564
"C[C@H]1CCC[C@H](NC(=O)COc2ccc(F)cc2F)C1
",3.0385,0.911718522694,2.667386159069212
"CO[C@@H](C)C(=O)[n+]1ccccc1NC1CCCCC1
",2.3938,0.8485005693209999,3.361608424700287
"C[C@@H]1C[C@@H](C)CN(C(=O)CN(C)c2cccc3ccccc23)C1
",3.7805,0.835406967614,2.8535448238874483
"COc1ccc(CCNc2cc(-c3ccccc3)ncn2)cc1OC
",3.8154,0.689405194941,1.9416390127835967
"CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC1
",2.5598,0.876613640811,2.5697669103799345
"Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1cccc(C(=O)[O-])c1
",2.29864,0.574541482623,2.553184063912287
"CCc1ccc(C(C)(C)C(=O)NC[C@@](C)(O)c2ccc(C)o2)cc1
",3.45192,0.8349231591949999,3.093082857157897
"Cc1c(F)cccc1NC(=O)C(=O)NC[C@H](c1ccco1)[NH+](C)C
",0.66762,0.716207057737,3.5708946161681183
"O=C(Oc1ccccc1)N1CCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)CC1
",4.3534,0.661962852416,2.4829049805600985
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCC3=c4ccccc4=[NH+]C3)CC2)cc1
",-0.43708,0.731817034899,3.0199582903410533
"CC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccnc1
",2.8466,0.538447766899,2.145050253335997
"N#Cc1cc(N2CCC[C@H](C(=O)NCC(F)(F)F)C2)c2ccccc2n1
",3.00138,0.90192741062,2.9478857742923985
"C[C@H](O[C@@H]1CCC[NH2+]C1)c1ccc[nH]1
",0.8181,0.7481617801549999,5.0496983830338085
"O[C@H](CN1CCN(CCOc2cccc(F)c2)CC1)c1ccccc1
",2.5557,0.835724168856,2.3554017254310895
"CC[C@H](C)C(=O)OCCCn1c(=O)[nH]c2ccccc2c1=O
",1.6692,0.655286588202,2.574958836681148
"C[C@H]1CC(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C1=O
",2.5369,0.634538027224,2.5402548505311486
"CNc1cc[nH+]cc1S(=O)(=O)NCc1sccc1C
",1.3908200000000002,0.885225929887,3.6033223832922965
"COc1ccc2c(c1)CCCN2C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
",3.9906,0.515896724393,2.7510589012185878
"COc1cccc(C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)c1OC
",2.98938,0.619958084692,2.8249178991541406
"CC(C)[NH+]1C[C@@H](C)[C@@H](NCc2ccc(-n3cncn3)cc2)C1
",0.6685,0.86831948127,4.283230597926574
"CCOC(=O)N1CCN(C(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)CC1
",3.1847,0.8038392103,2.560795398952901
"NC(=O)CC1CCN(C(=O)NOCc2ccccc2)CC1
",1.4152,0.812833867573,2.227315158893708
"COc1cccc(C(=O)NCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1
",2.72282,0.446739997421,2.2076304128286885
"CC(C)Cn1c(C[NH+](C)Cc2sc3ccccc3c2Cl)cnc1S(C)(=O)=O
",3.0256,0.624456713442,3.9265953529237003
"COC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1
",3.3139,0.7832024475839999,1.7318090911502857
"CC[C@@]1(C(=O)[O-])CCCN(c2ccc3nccnc3n2)C1
",0.7713,0.8419599079119999,3.4818597682746053
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@H](C)S(=O)(=O)C(C)C
",2.80022,0.900913363636,2.943715796746792
"C[C@H]1CN(C(=O)CCCn2ccnn2)c2ccccc2S1
",2.5857,0.868657876742,3.0969393773540497
"CN1C(=O)CO[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]1c1cccc(F)c1
",2.0728,0.7993463945379999,3.1282187255538263
"CC(=O)NC1(C(=O)NCCOc2ccc(C(C)(C)C)cc2)CCCCC1
",3.3181,0.7512857037199999,2.2994929510021223
"COc1ccnc(N2CCC(C(=O)N3CCCC3)CC2)n1
",1.324,0.849527036656,2.151875146283368
"CCc1ccc2c(COc3ccc(Cl)cc3C(N)=O)cc(=O)oc2c1
",3.6867,0.6864770706209999,2.155067719693127
"CCCc1nc([S-])c2c3c(sc2n1)CCCC3
",3.4284,0.60039774123,3.113541935058766
"CC(C)CS(=O)(=O)CCC(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
",2.7783,0.8100092881100001,4.331889167364105
"ClCc1nc2cnccc2n1[C@@H]1CCCOC1
",2.5216,0.769217663452,3.0934791912214528
"CC[C@@H]1CCCCN1c1ccc(C(=O)N2CCCN(c3ncccn3)CC2)cn1
",2.9930000000000003,0.786192068792,2.817980481128366
"CCc1noc(CC)c1CNC(=O)c1ccc(-n2ccnn2)cc1
",2.3101,0.752552005846,2.667175278906406
"Cc1ccc([C@@H](NC(=O)NCCO)c2ccccc2)cc1
",2.3759200000000003,0.789652110496,2.2322489990438363
"NC(=O)CCN(C(=O)C1CCC1)c1ccc(F)cc1
",1.8342,0.8874420751100001,2.0474211328736303
"C[NH+]1CCC(CNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1
",-1.7241,0.517420029736,5.331388631596685
"COc1cc2c(cc1OC)[C@H](C)[NH+]([C@@H]1CC(=O)N(c3cccc(C)c3C)C1=O)CC2
",2.1547400000000003,0.7892605355419999,4.174882028145027
"C[C@H](NC[C@]1(O)CCc2ccccc21)c1cc2ccccc2o1
",3.9174,0.7421616417620001,3.1886112232515766
"CCC[C@H]1CC[C@H](C(=O)[O-])[C@H](Sc2ccncc2)C1
",2.5086,0.829091854074,3.9117986751068248
"CS(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1
",2.7729,0.7044620718819999,2.1237036738797848
"Cc1ccccc1OCC(=O)NNC(=O)Nc1cccc(Cl)c1
",2.88012,0.7467227417319999,1.8328749209028297
"CC(C)[C@@](C)(O)CNC(=O)CCn1cnc2sccc2c1=O
",1.3713,0.8498196665000001,3.1488418127215
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
",4.5269,0.528929098205,1.9219040413495367
"CCCNC(=O)C[C@@H](C[NH3+])[NH+]1CCC(C)CC1
",-1.172,0.569851711917,4.869808277964498
"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)Nc1ccsc1
",2.1847,0.7312598317419999,3.333219165577022
"O=C(OC[C@@H]1CC1(Cl)Cl)c1ccccc1Cl
",3.6906,0.605765042602,2.64160217238576
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)c2cccc(C#N)c2)C1
",3.3792800000000005,0.819119930018,3.1249452043396766
"CN(C1CCCC1)[C@@H](C[NH3+])c1cccnc1
",1.239,0.83923506521,3.399510743592105
"CN(C)C(=O)C[NH+](C)Cc1c(N)cccc1Br
",0.1342,0.797462111465,4.045409652759915
"Cc1noc(CN(C)C(=O)c2ccc(S(=O)(=O)NCCO)cc2)n1
",-0.07918,0.733678372966,2.30679993685715
"CC(C)c1cnc(CNc2ccccc2NC(=O)Cc2cccs2)o1
",4.6528,0.618420684389,2.427941620792028
"Cc1cccn(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)no2)c1=O
",1.65852,0.719432045501,2.2326596696616594
"O=C(NO[C@H]1CCCCO1)C1(c2ccc(F)cc2F)CCCC1
",3.3510000000000004,0.847644761338,3.1458176690680184
"Cc1cc(N2CC[C@H](N[C@@H]3CC[NH+](C)C3)C2=O)n(C)n1
",-1.28958,0.7638405773,4.909144464702682
"Cc1cccc(NC(=O)CN2C(=O)[C@H](C(=O)N3CCCCCC3)Sc3ccccc32)n1
",3.23862,0.729599626972,2.9166596699409446
"O=C(C[NH+]1CCN(Cc2cccc(F)c2)CC1)NCc1ccccc1
",0.8426,0.8293157698129999,2.9581174110976125
"O=C([O-])[C@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)NC1CC1
",0.6315,0.810297630413,3.7095113988610566
"CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc(Cl)c(Cl)c1
",5.1127,0.690307106585,2.8697928641027315
"O=C(Nc1ccncc1)c1oc2ccccc2c1COc1ccccc1
",4.6591,0.546462923496,1.9939030159371889
"Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2C[NH+](C)C)cc1
",2.99094,0.723479097719,2.740944768704967
"CC[C@H](C)NC(=O)C(=O)Nc1ccc(N2CC[NH+](CC)CC2)cc1
",0.2646,0.693832794439,3.6405615924753927
"CCS[C@@H]1CC[C@H](NC(=O)Nc2ccccc2-n2nc(C)nc2C)C1
",3.67984,0.830861644296,3.3573493548459035
"C[C@H](NC(=O)N1CCO[C@@H](c2ccccc2)C1)c1ccc(F)c(F)c1
",3.8089,0.8901156176809999,2.8366696148675743
"CC(C)c1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)s1
",2.0007,0.7376460137049999,2.431866844598149
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCc2ccc(N3CCSCC3)cc2)C1
",1.1046,0.744034896853,3.8492748965577137
"CCC/C(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S1
",2.7874,0.572681293305,3.30730507632677
"Cc1cccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1
",3.08882,0.4924426528050001,2.305556011294703
"Cc1cccc([C@@H](C)C(=O)Nc2ccc(C)c(N3CCOC3=O)c2)c1
",4.0022400000000005,0.884036245246,2.645811010392705
"CS[C@@H]1CC[C@@H](NC(=O)NCc2ccc3ccccc3c2)C1
",3.9231,0.867703480423,2.921756392567828
"COC[C@H]([NH3+])CN(C)C(=O)c1cccc(C(F)(F)F)c1F
",1.1734,0.840673884551,3.496572145896982
"C[C@H](CCc1ccc(O)cc1)[NH2+]C1CCN(c2ncccc2C#N)CC1
",2.21238,0.838808125324,3.5931522526907127
"N#Cc1cc(NCc2nc(-c3ccsc3)no2)ccc1F
",3.42098,0.782392232405,2.4656131034082094
"COC(=O)c1ccc(Cl)c(-c2ccc(C(=O)[O-])nc2)c1
",1.5521,0.8087946870980001,2.408983767419409
"CCN(C(=O)NCc1ccc(C)s1)[C@@H](C)Cc1ccc(OC)cc1
",4.22782,0.7824471608169999,2.667958148158517
"CC(C)c1nc(NC(=O)c2cn(C)nc2C(C)(C)C)n(C)n1
",2.2218,0.945358092238,2.8747077073193843
"COc1ccc(C)cc1NC(=O)C(=O)N[C@H]1C[C@@H]1C1CCCCC1
",3.02712,0.824865168271,2.976628296950276
"CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2)c(C#N)c1C
",2.4903,0.663067183705,2.6105593774165925
"CCN1CCO[C@H](C[NH3+])[C@@H]1c1cccc(C2CC2)c1
",1.5677,0.901554945358,3.7248373474953316
"CC(C)[NH2+][C@@H](CC(=O)N(C)C)C(N)=O
",-1.7096,0.590568836414,4.202732667600508
"N#C[C@H]1CN(C(=O)c2cccc(NN)n2)CCO1
",-0.26822,0.569344819177,3.278422569309462
"Cc1nn(Cc2ccc(Br)cc2)c(C)c1[N+](=O)[O-]
",3.2189400000000004,0.635840005943,2.0204750806229974
"CC(=O)c1cc(-c2[nH]cnc2-c2ccccc2)cs1
",4.0078,0.703577152081,2.483009223244796
"CCOc1ccccc1CCC(=O)/N=c1\[nH]nc2cc(C)ccn12
",2.42962,0.783196246769,2.8132200949599184
"C[C@H](Nc1nccc(CCC(F)(F)F)n1)C1CC1
",3.1819,0.869310400614,3.0956732849803466
"CC[C@H]1CSC(N[C@@H]2CCS(=O)(=O)C2)=[NH+]1
",-1.2749,0.675942882497,4.959610900064108
"CC1CCC(C[NH3+])([C@@](C)(O)c2ccc(F)cc2)CC1
",2.4716,0.8665891512620001,3.6874650321953553
"CCC(O)(CC)CNC(=O)NC1[C@@H](C)CCC[C@@H]1C
",2.6614,0.716281051578,3.4895616310549102
"CCc1nc(C(=O)Nc2ccc(N(C)C(=O)OC)cc2)nn1-c1c(Cl)cccc1Cl
",4.5914,0.589619728133,2.515200631440692
"C[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)c1ccc(Cl)s1
",2.9888,0.7807366284839999,2.690004027325145
"COc1ccc(F)cc1NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
",0.6689,0.62752209449,2.402973720232892
"CC(=O)Nc1ccc(NC(=O)N[C@H](C)C[NH+]2C[C@H](C)C[C@@H](C)C2)cc1
",1.7158,0.659765755137,4.097276107112348
"O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
",1.8632,0.8158737956990001,4.484481209202967
"O=C(C[C@@H]1C=CCC1)Oc1ccc(NC(=O)C2CC2)cc1
",3.2968,0.5039775535350001,2.6221936144284506
"CC(C)CCN(c1nc(C2CC2)c(C[NH3+])s1)C1CCCC1
",3.5575,0.816693163303,3.241408679102313
"CC(C)(C)C(=O)Nc1ncc(F)c(C=O)c1I
",2.6224,0.657005735977,2.9824200783440524
"COc1ccccc1CN(C)C(=O)COc1ccc([N+](=O)[O-])c(C)c1
",2.94922,0.5643146502709999,2.015688694370624
"O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1COc2ccccc2C1
",4.6673,0.492344887042,2.9524794346922953
"C[C@@H](Nc1ccc(C#N)cn1)c1nc2ccccc2[nH]1
",3.00268,0.753166438686,2.7442467177696823
"CS[C@H]1CC[C@H](NC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)C1
",2.2063,0.835208131139,3.6599357039154494
"Cc1ccc2c(c1)[C@@H]([NH2+]C1CCN(S(=O)(=O)C3CC3)CC1)CC2
",1.50232,0.915290539096,3.9050764533606483
"COC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
",1.50412,0.926415142577,1.8960913657902587
"COCc1nc(C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)cs1
",3.1402,0.829430313812,2.6322738226470577
"O=C(c1n[nH]c(C2CC2)c1Cl)N1CC[NH+](CC2CC2)CC1
",0.6912,0.8748583633079999,4.044387036338298
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(C)c(C)c1
",3.1130400000000003,0.916801171133,3.3049704519260583
"COc1cccc(Nc2ccccc2[N+](=O)[O-])c1
",3.347,0.649017460192,1.6723357879828669
"CC[NH+](C)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
",1.567,0.866749754289,3.6734242192902022
"O=C(CN1C(=O)COc2ccccc21)Nc1ccc(C(=O)[O-])cc1
",0.4142,0.896716421025,2.3090248854379816
"C[C@@H]1CN(c2[nH]c3ccc(N)cc3[nH+]2)CCCO1
",1.1794,0.752707858423,4.109209029455652
"Cc1c(Cl)cccc1NC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",3.95282,0.592058017614,3.3762990475436836
"CC[C@@H](C(=O)N1C[C@@H](C)[C@H](C)C1)C(N)=S
",1.4131,0.7507329463619999,3.7206990239562434
"CN(Cc1cccc(F)c1)C(=O)CS(=O)(=O)Cc1c(Cl)cccc1Cl
",3.7059,0.7173135041940001,2.2659053085748333
"Cc1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1
",4.8818199999999985,0.576470190673,2.5802484854045087
"COc1ccc(C)cc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C
",3.33122,0.809672149445,2.8323727080531533
"O=C(Cc1cccc(O)c1)/N=c1\[nH]c2ccccc2n1C1CCCC1
",3.4601,0.752836480764,2.652912142393713
"Fc1cccc(NC(=S)Nc2ccccc2Oc2ccccc2)c1
",5.4269,0.602603701428,1.7366240127812276
"CN1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1
",2.364,0.8733918457969999,2.340701153380841
"CN(C(=O)Cn1cc(C=O)c2ccccc21)c1ccccc1
",3.1168,0.6843569811929999,2.089958522021922
"COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)o1
",3.3945,0.235497575832,4.573044048308863
"Cc1occc1-c1nnc(SCC(=O)Nc2cccc(I)c2)n1C
",3.71892,0.456935930235,2.336910632044317
"Cc1nn(C)cc1CCC(=O)N1CC[C@@H](C)[C@H](O)C1
",0.8904200000000001,0.896236718593,3.2152724559765935
"NC(=O)c1n[nH]c2ccc(NC(=O)C3=NO[C@@H](c4ccccc4)C3)cc12
",2.1179,0.669944101159,2.9630451757676344
"NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1
",2.004,0.8921453151309999,3.1531162704666205
"CS(=O)(=O)[C@H]1CCC[C@@H]([C@@H]2CCCCC[C@@H]2[NH3+])C1
",1.7806,0.7858962644949999,4.301746201226402
"Cc1cc(S(=O)(=O)NCC2CC[NH2+]CC2)sc1Br
",1.07072,0.8612060184360001,3.905934502914992
"C/C(=N\NC(=O)c1nn(C)c(=O)c2ccccc12)[C@@H](c1ccccc1)N1CCOCC1
",2.1127,0.507476492125,2.9147227641501043
"O=C(CNC(=O)c1cc2sc(Nc3ccccc3)nc2s1)NC1CC1
",3.1098,0.6128640331499999,2.325772390022797
"CN(C(=O)NCCCCOc1ccc(F)cc1)C1CCOCC1
",2.8051,0.779779819799,2.1525474652815277
"CC(=O)N[C@@H]1CN(Cc2nc3ccccc3nc2C)C[C@H]1c1ccc(C)cc1
",3.35074,0.746661106714,3.05339678196681
"Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1
",4.078,0.763847143837,1.6733821301220608
"Cc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(SCc3ccc(F)cc3)[nH]c(=O)c21
",3.5742199999999995,0.407144792839,3.0077978584378395
"CC(=O)N1CC[C@@H]([NH2+][C@H](C)c2ccc(N3CCCCCC3)cc2)C1
",2.3122,0.921577036319,3.668546514538314
"CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12
",4.6304,0.451374188165,2.300812906047078
"CCCCNC(=O)c1ccc(CNC(=O)c2ccccc2F)cc1
",3.2856,0.753365085473,1.639217193130289
"CC(C)(C)c1cnc(CN[C@@H](C2CCCC2)C(F)(F)F)o1
",4.1828,0.8708852856929999,3.4124770557239974
"COc1cc(F)cc(CNC(=O)N[C@@H]2CCN(c3ncccc3F)C2)c1
",2.4465,0.8572087435250001,2.7337805853310435
"O=C(COCc1nc2ccccc2s1)Nc1ccccc1N1CCCC1=O
",3.5784,0.6910402657870001,2.225470070893524
"O=C([O-])C[C@H]1CN(Cc2ccncc2)CCO1
",-0.5776,0.727242506569,3.0875809557426472
"CCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
",1.9979,0.638562230814,2.034691580342379
"COc1cccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)c1O
",0.9343,0.705348296241,2.5143912309899683
"CCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc(Cl)c1OC(C)=O
",4.6619,0.381959112974,2.4471525150768643
"O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccc2)CC1
",1.9647,0.6806997344269999,2.8227994047790155
"CCOCCN1C(=O)[C@@](C)(CC)NC(=O)c2ccccc21
",1.9682,0.848062005528,2.7888254711923772
"CC(C)(C)CC(=O)N1CSC[C@@H]1C(=O)Nc1cnn(-c2ccccc2)c1
",3.1485,0.882973387508,2.949780610962577
"O=C(NCc1cccnc1)C1(c2ccc(F)cc2F)CCOCC1
",2.7244,0.931973383668,2.374744509675637
"CCN(CC)C(=O)CN1CCC[NH+](CC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1
",0.3863,0.685336554486,4.505913352457124
"CCOc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc21
",2.92508,0.8414644014139999,2.058072937769282
"CC(C)c1cccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)c1
",3.1046,0.9006636796809999,2.4402441649367645
"COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1
",5.3424,0.487547413519,3.3215155273178096
"COC[C@@](C)(O)CNC(=O)C1(c2ccc(F)cc2)CC1
",1.3709,0.836654116162,2.8788906611825915
"N#C/C(=C/c1cccc(Cl)c1)C(=O)Nc1ccccc1Cl
",4.53908,0.637999497879,1.9601090702366013
"CN(C)C(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2Cl)cc1
",2.93098,0.8834953524150001,1.9362779920294864
"Cc1ccc(C[NH+](C)Cc2cc(Cl)cn2C)o1
",1.79482,0.888444248997,4.283588638029963
"CCn1cc[nH+]c1CN[C@H]1c2cccc(F)c2CC[C@H]1C
",2.8744,0.914126983145,4.443183819274778
"Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C
",2.71674,0.863558486688,2.875186867666555
"C[C@H](c1ccccc1)[S@](=O)Cc1csc(-c2ccsc2)n1
",4.8815,0.636959098535,3.393897766311349
"Cc1ccc(NC(=O)C(C)C)cc1NCc1ncc(-c2cccs2)o1
",4.91812,0.630350163899,2.331604648961042
"Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1C1CC1
",2.87732,0.762704230789,2.698566894895242
"CCC1CCC2(CC1)NC(=O)N(CC(=O)N(Cc1ccccn1)c1ccc(Cl)cc1)C2=O
",4.159,0.638468669298,2.9904654895621245
"CCC[NH+]1CCC[C@@](O)(Cc2nccs2)CC1
",0.8955,0.851306372307,5.017849857606242
"Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
",2.69672,0.8384948339849999,2.356086429207084
"O=C([O-])C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
",1.6387,0.859285943853,2.747840646090994
"CC1([C@H]([NH3+])c2ccc3c(c2)CCO3)CCCC1
",2.4848,0.8345685933600001,3.5640129808603858
"CC[C@H]([NH2+][C@@H](C)c1cccnc1)[C@@H]1CCCO1
",1.6636,0.84974429832,4.337859536866087
"O=C(N[C@H]1CC[NH+](CC2CCCC2)C1)c1ccccc1
",1.2638,0.860663634771,3.8562344036212703
"CCc1ccccc1NC(=O)CNc1cccc(Cl)c1-n1cccn1
",4.1387,0.6722883019120001,2.190987774638181
"CCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccccc1
",4.3305,0.414645123238,2.376645242063937
"O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc([N+](=O)[O-])c([O-])c1
",1.8509,0.488582345076,2.5393623103045986
"CC1(C)CCCN1C(=O)Cn1c(=O)oc2ccccc21
",1.9955,0.845609576875,2.461308652534296
"C[C@H]1CSC(SCc2nnnn2-c2ccc(OC(F)F)cc2)=N1
",2.9882,0.811333582806,3.418358228508577
"NC(=O)c1cc(Cl)ccc1O[C@H]1CCC[C@H]([NH3+])C1
",1.3708,0.878431969827,3.5946691632960626
"Cc1ccc(OCCC(=O)[C@@H](C#N)c2ccc(F)cn2)cc1C
",3.48292,0.800852365975,2.8929601515855
"Cc1nn(C)cc1C[NH+]1CC(=O)N(Cc2cccnc2)C[C@H](OCc2ccccc2)C1
",1.13622,0.6306056662139999,3.998902363983468
"CCOC(=O)Cc1ccccc1NC(=O)c1cccc(-n2cccc2)c1
",3.8352,0.667209636789,2.0258479510021217
"O=S1(=O)N=C(SCc2cccc(F)c2)Nc2ccccc21
",3.2293,0.907635949307,2.4306228512014005
"O=C(CC1CCC1)NCCOc1cccnc1
",1.7668,0.76868978689,1.9658285912597095
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(c2ccccc2O)CC1
",2.37998,0.915656053827,2.5022878618383224
"CC(C)CCNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)C[C@H]1c1cccc(F)c1
",3.7727,0.751520663266,2.8946410678310013
"CCCC1CCC(NC(=O)N2CCN(c3ncccn3)CC2)CC1
",2.6671,0.917705954998,2.2308604962977103
"Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)c1ccc(F)c(F)c1
",1.64112,0.7956115810169999,2.2798052534257263
"COc1ccc([C@@H](C)NC(=O)c2ncccc2C(F)(F)F)c(OC)c1
",3.6086,0.86853366824,2.650371049177449
"CCc1cccc[n+]1CC(=O)Nc1cc(Cl)ccc1OC
",2.8372,0.8571489112080001,2.3752801262991845
"CCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2C
",2.9558,0.706154274055,2.193944627292568
"CCC[C@@H]1C[C@H]1NC(=O)N1CCC(Nc2cccc(C)[nH+]2)CC1
",2.58362,0.874583522235,4.1375342375507085
"NC(=O)c1ccc(NC(=O)c2nn3ccccc3c2Cl)cc1
",2.3389,0.778098763103,2.1172379973852693
"C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1)c1ccccc1O
",4.0895,0.359317508838,2.2988195104746296
"Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1
",4.44422,0.424524936409,3.01551837132842
"NC(=O)[C@H]1CC(C(=O)NC[C@@H]2CCCO2)=NN1c1ccc(F)cc1
",0.5409,0.8372972127320001,3.1142631385792345
"CC(C)C[NH+]1CCN([C@@H]2CC[C@]([NH3+])(C(=O)[O-])C2)CC1
",-2.874,0.6028856914199999,5.759095828757657
"CC(C)CCNC(=O)c1ccc[nH]c1=O
",1.1508,0.789198441242,2.0449218617682696
"C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)CNC(=O)c2ccccc2)C1
",1.7936,0.675334620214,3.6862237301877463
"C[C@@H]([NH2+]Cc1cccnc1OCC(F)F)c1cc(F)cc(F)c1
",2.8283,0.788119543028,3.7835382765855
"CC(C)CCNC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2
",2.8714,0.751794751405,3.5294175304568416
"C/[NH+]=C(/NC[C@H]([C@H]1CCOC1)N1CCOCC1)NC(C)C
",-1.6223,0.446103510645,4.1853384346593945
"C[C@@H]1CCC[C@@H](/C([O-])=N/S(=O)(=O)c2cc(Cl)sc2Cl)C1
",3.3287,0.60569206394,4.007332404490457
"CCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
",2.63608,0.479317734877,2.526150761984823
"Cc1cc(=O)c(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c[nH]1
",1.43342,0.42757217499,2.3869239075892192
"C[C@@H](NCC[NH+](C)C)C(=O)Nc1ccc2c(c1)OCCO2
",-0.4811,0.688875993026,3.4744082298130667
"COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(F)cc2C)CC1=O
",3.13432,0.916181137674,2.3474738675355606
"C=CCc1ccc(OCC(=O)N2C[C@H]3C[NH+]4CCCC[C@@H]4[C@@H]3C2)c(OC)c1
",1.3281,0.776049199771,4.540587387960083
"COCCCn1c(S[C@H](C)c2ccccc2)n[nH]c1=O
",2.4612,0.6287168465380001,2.6594439675253696
"CCOc1ccc(C=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OC
",1.87328,0.5207371940519999,3.09671049952997
"O=C1N[C@H](C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)CS1
",-1.3778,0.640506524444,4.6811326254795995
"COC(=O)c1ccc(CN2CC[NH+](CCC(C)C)CC2)o1
",0.8128,0.8019591645919999,3.599948965934125
"Cc1noc(C)c1[C@@H](C)CNC(=O)Nc1ccnn1Cc1ccccn1
",2.85644,0.703953782795,3.0980205021709617
"Cn1ccnc1C[NH+]1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1
",1.4653,0.9230054929,4.226612233601859
"O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1Cl)c1ccco1
",2.8434,0.7217409861220001,2.357511818166936
"CCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C
",0.9552,0.531978965513,2.597048720232893
"Cc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)o1
",3.44542,0.790961546919,3.4608086271532628
"C[NH+](C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(N)=O)c1
",1.6726,0.717991391655,2.755870446317969
"C#CCN(CC#C)CC(=O)N[C@@H](C)c1ccccc1Cl
",2.0856,0.8165590148209999,3.0532339712059
"COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NC2CCCC2)c1
",2.0462,0.683647251493,2.0926585229738333
"COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)cc1OC
",2.9588,0.568555855463,2.1863361078723593
"COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2OC)cc1
",4.3601,0.411901607342,3.1361168157411514
"CC(C)c1nnc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)o1
",0.3627,0.889997636751,4.55901381927478
"O=C(c1cccc(-c2ccccc2)c1)N1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
",1.7128,0.8540388236769999,3.88732540118696
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccsc1
",1.7312,0.923651008945,3.189235790718774
"O=C1CCCCN1CC1(CS)CCCC1
",2.4891,0.7337929878309999,2.8288132619166166
"CCc1n[nH]c(-c2ccccc2NC(=O)C2C[C@H](C)O[C@H](C)C2)n1
",3.1762,0.890204358441,3.508618583837785
"CC[C@H](Oc1ccccc1C)C(=O)N1CCC(O)(C(F)(F)F)CC1
",3.06822,0.901580494283,2.996675283193401
"CCn1ccc2ccc(NC(=O)NCc3ccccc3COC)cc21
",4.1293,0.683365249643,2.158385851561258
"C[C@@H]1Cc2ccccc2N1C(=O)COc1ccccc1F
",3.1823,0.853958587145,2.3449474605822966
"C=CCOCCCC(=O)N1CCSC[C@@H]1c1ccc(C)o1
",3.18732,0.564534206112,3.2914682298130664
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C1
",3.162,0.6938719945720001,2.7383112366865365
"COc1cccc(C(=O)OCC(=O)c2ccccc2)c1
",2.7349,0.615788474504,1.5037684269703837
"CN(C(=O)c1cccc(C[S@](C)=O)c1)[C@@H]1CCS(=O)(=O)C1
",0.8242,0.83307611268,3.243534588505548
"CC(=O)N[C@@H](CC(=O)N1CCc2ccccc21)c1ccccc1
",2.8432,0.937240697773,2.389133752984101
"CC[NH+](CC)C[C@@H]1CCN(CCS(N)(=O)=O)C1
",-1.4785,0.623991652483,4.245929853428811
"CCOCC(=O)Nc1ccc(OCC(F)(F)F)nc1
",1.9977,0.8686535038950001,2.215348351808542
"CSc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.80834,0.646253360704,2.154288964561724
"CC(C)(C)n1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cn1
",3.8381,0.90268101063,2.2706484578373587
"C=CCN(C(=O)NCc1ccccc1)[C@@H]1N=NC(=S)S1
",3.1517,0.662096384122,3.5564828339221335
"C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O
",2.8754,0.508122652288,3.707478177100701
"CCOC(=O)[C@H]1NC=[NH+][C@@H]1N
",-3.085,0.386176951316,5.025512842832146
"CC(C)(C)c1nc(N)sc1Sc1ccccc1
",4.174,0.849787305624,2.564499969729264
"C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(OC)cc2)cc1OC
",5.2639,0.319066832018,2.9193714925998564
"COC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C
",2.56682,0.8718412112489999,2.6797571061680308
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)c(Cl)c1
",4.3487,0.790718395434,2.1524606744948453
"Cc1cccc(CC(=O)N2CCCC[C@@H]2c2c(-c3onc(C)c3C)cnn2C)c1
",4.29666,0.636772636181,3.1359966978814846
"COc1ccc(C(=O)Nc2ccc(C)c(C(=O)NC(C)C)c2)cc1[N+](=O)[O-]
",3.30232,0.58736844357,1.9504530429760611
"CC(C)(C)C(=O)Nc1ccc(CN2CCN(c3cccc[nH+]3)CC2)cc1
",2.8075,0.913571686386,2.9063594270935984
"O=C(NCCN1CCOCC1)c1ccc[nH]c1=O
",-0.5631,0.782550915415,2.1021195680037508
"C[C@@H]([C@@H](C)C(=O)[O-])n1ncc2ccc([N+](=O)[O-])cc21
",0.8915,0.610358583224,3.783205974946311
"CC1(C)[C@H]2CC[C@]1(C(=O)N1CCCCCC1)c1nc3ccccc3nc12
",4.1874,0.7450098326729999,4.005114810225802
"O=C(Cc1cccc(CNC(=O)c2cc3cccnn3n2)c1)NC1CCCCC1
",2.6507,0.673713419002,2.5456372292135345
"CCCCOc1ccc(Cl)cc1
",3.5189,0.636107590257,1.2958021948919995
"C[C@@H](CCCO)Nc1ccc(C(=O)[O-])o1
",0.21600000000000005,0.7213249599279999,3.6932602047326566
"BrCc1cccc(O[C@@H]2CCOC3(CCOCC3)C2)c1
",3.6885,0.7635709630159999,3.629729759915944
"Cc1ccc(C(=O)Nc2ccnn2C2CCCCC2)c(C)c1
",4.25744,0.882605786336,2.1000024780658784
"O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cccc[n+]1[O-]
",0.8188,0.6413275933739999,3.5929303864076014
"Cc1cccnc1-n1nc(C2CC2)nc1CCc1cc(Cl)no1
",3.27472,0.706109021173,2.932249563183623
"O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(F)cc1Br
",3.4783,0.521744544884,2.1655420800081178
"CCCc1ncc(C[NH+]2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)cn1
",1.2008,0.779366274776,4.175525761975976
"O=C(N[C@@H]1CCCc2ccc(F)cc21)[C@H]1COc2ccccc2O1
",3.1593,0.908719859365,2.9581789368985607
"CC[C@@H](C)N/C(C)=C1\C(=O)C[C@H]2[C@@H]1C2(C)C
",2.8935,0.736398378702,3.776128243560676
"CC[C@@H]([NH2+]C)c1ccccc1OC1CCCCC1
",3.0424,0.8416521185789999,3.395594236556244
"CC(C)c1cccc(N2C[C@H](C(=O)N3CCN(c4nccs4)CC3)CC2=O)c1
",2.9682,0.786887976414,2.8000675386589453
"CC(C)c1n[nH]c(-c2ccccc2NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)n1
",5.0741,0.344643714441,2.57683703647896
"CCCCS[C@@H](C)C(=O)Nc1cccc(S(C)(=O)=O)c1
",2.9504,0.7785090395759999,2.4724547637466934
"CC1(C)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@@]1(C)C(=O)[O-]
",3.4078,0.758342413146,3.2514624180614846
"O=C(Cn1cccn1)N1CC(c2nc3ccccc3[nH]2)C1
",1.3854,0.79688566518,2.359083973521704
"COC[C@@H]1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1
",1.0361,0.6477624518280001,4.269227091085075
"CN(C(=O)c1ccco1)c1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",5.1036,0.370625708247,2.329986999573192
"Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(Cl)cc(Cl)c2)cc1
",2.24702,0.8074515657469999,2.4784055297976546
"Cc1ccc(N2C(=O)N(c3ccccc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",2.91564,0.770948699692,3.0414230833709004
"Cn1cc([C@@H](O)CNC(=O)C(C)(C)Cc2cccc(Cl)c2)cn1
",2.492,0.851053067526,2.9616780087283576
"CCC[C@@H](C(=O)[O-])n1nc(/C=C/c2ccc(OC)cc2)ccc1=O
",1.5134,0.776846788564,3.247446552291697
"C[C@H]([NH2+]C[C@@H]1CCCS1(=O)=O)c1ccc(OC2CCOCC2)cc1
",1.446,0.847867381526,4.180794006177109
"Cc1cc(C)c(NC(=O)C[NH+]2CCC(NC(=O)CC3CCCC3)CC2)c(C)c1
",2.29416,0.703681460995,3.311102968226441
"Cc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
",1.6490200000000002,0.811480005375,2.014838926820696
"CC(=O)OCC(=O)c1cc(C)n(-c2ccc(C)c(F)c2)c1C
",3.28746,0.6320709224909999,2.1042683376300424
"C[C@@H]([NH2+]CCC(=O)Nc1sc2c(c1C#N)CCCC2)C(C)(C)C
",2.82518,0.863229472008,3.7410428438931937
"O=C(C[C@H]1C[NH2+]CCO1)N1CC=C(c2ccccc2)CC1
",0.6546,0.903334169642,3.7070012819222473
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1
",4.23524,0.475648364219,2.77244653251657
"CC1(C)C[C@H](NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cccc(F)c34)C2)CCO1
",2.1287,0.864840596012,3.605469966348648
"O=c1cc(COc2ccc(S(=O)(=O)c3ccccc3)cc2)c2cc3c(cc2o1)CCC3
",4.6935,0.408823516198,2.2623483189870117
"Cc1cc(O)c(C[NH+]2CCc3ccccc3C2)cc1C
",2.15024,0.859863273735,3.837967854165049
"C[C@@H]([NH2+]CCCOc1ccc(F)cc1)c1nc2ccccc2n1C
",2.8059,0.673558399709,3.2447077812638923
"O=C(c1ccc(Br)nc1)N1CCC[NH+](CCO)CC1
",-0.4328,0.7681643449690001,4.173175091366954
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)c2ccccn2)c1
",3.71472,0.589151099497,2.681882266471668
"O=C([O-])[C@@H]1CCCN(C(=O)/C=C/c2c(F)cccc2Cl)C1
",1.4808,0.8023855669650001,3.1073753385663814
"CC1(C)CN(C[C@H]2COc3ccccc32)C(C)(C)C[NH2+]1
",1.5988,0.895912175325,4.145836174003104
"Cn1cc(Br)cc([N-]S(=O)(=O)c2ccccc2)c1=O
",2.5419,0.859118461586,3.237412848849962
"C[C@@H](NC(=O)Nc1ccc(Cn2cccn2)cc1)c1nncn1C
",1.9426,0.7542869379359999,2.743657614039812
"Cc1c(C)c2ccc(OCC(=O)NCCC[NH+](C)C)c(C)c2oc1=O
",0.7478600000000001,0.582262676938,3.1495546298418016
"O=C(CNC(=O)c1ccoc1)Nc1nncs1
",0.4996,0.8420338456290001,2.439177727837416
"Cc1cccc(Cn2cccc(C(=O)O[C@@H]3CCSC3)c2=O)c1
",2.86732,0.803302028962,2.883772913823263
"O=C(NCc1ccc[nH]1)c1cc(F)ccc1[N+](=O)[O-]
",1.992,0.656118773935,2.2869006126101485
"Cc1noc(CCC(=O)Nc2ccccc2N2CCCC2=O)n1
",2.07612,0.916399213015,2.18538382891789
"C[C@@]1(C(=O)Nc2ncccc2Br)CCCO1
",2.3517,0.907973436053,3.11056231549846
"CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O[C@@H](C)C(=O)N(C)C
",2.4296,0.603849160436,2.9448970672769974
"[O-]/C(Cc1c(F)cccc1F)=N\c1ncn[nH]1
",0.7159,0.641526373959,3.2167992741482476
"Nc1ccc(C(F)(F)F)c(Cl)n1
",2.336,0.647921596243,2.5255847375864993
"C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1cc2ccccc2o1
",3.3917,0.730385818618,2.9808633580961743
"Cc1cnc2c(S(=O)(=O)Nc3ccccc3OC(F)F)cccc2c1
",3.94542,0.7191068065780001,2.21674442298983
"O=C(N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccco1)c1ccccc1
",2.0819,0.575166117413,2.3551892480606544
"CC(C)C(=O)Nc1cccnc1-c1ccc([C@@H](C)N2CCOCC2)cc1
",3.7363,0.86413072575,2.6554244522749113
"O=C1N[C@H](c2ccc(N3CCCC3)c([N+](=O)[O-])c2)Nc2ccccc21
",3.0491,0.655709243576,2.808225460942156
"C/[NH+]=C(/NCC1([NH+](C)C)CCOCC1)N1CC[C@H](CN2CCOCC2)C1
",-3.0098,0.370584837039,4.57665379115225
"O=C(NNC(=O)c1ccc2ccccc2n1)N[C@H]1CC[NH+](CC2CC2)C1
",0.246,0.608009424635,4.045898303690885
"CO[C@H](C)c1cccc(NC(=O)NCCC(=O)Nc2ccc(C)cc2Cl)c1
",4.50612,0.6230877434969999,2.531717648141996
"O=C(NC[C@@H](c1cccc(Cl)c1)N1CCOCC1)[C@H]1CCCO1
",2.0085,0.896466319948,2.9474525550541006
"O=C(NC(=S)N1CC[NH+](CCO)CC1)c1cccc([N+](=O)[O-])c1
",-1.1977,0.381752289794,3.5620123691276806
"CCOC(=O)/C(=[NH+]/Nc1ccccc1[N+](=O)[O-])N1CCCCC1
",0.4498,0.280355914591,3.0355092404294552
"O=C(c1cnc(-c2cccnc2)nc1)N1CCC2(CCCO2)CC1
",2.3238,0.8490020912880001,2.9745473591997342
"C=CCN(CC(=O)OCC)C(=O)C1=Cc2cc(F)ccc2OC1
",2.1792,0.5974678361119999,2.6544078018199877
"CCCO/N=C(/N)c1cccnc1N1CCCCC1
",2.1188,0.3833998026430001,2.3783851673007415
"Cc1cccc(C[NH+]2CCC(NC(=O)N[C@H]3CCC[C@H]3CO)CC2)c1
",1.00252,0.651787544039,4.159799896557713
"COc1cc2c(cc1OC)C[NH+](CCOCCS)CC2
",0.5912,0.581579556768,4.168635870359379
"CNC(=O)c1ccc(NC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)c(Cl)c1
",2.0780000000000003,0.764804409726,2.6120864337928342
"C[NH2+][C@H](C)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
",1.2895,0.753017617054,6.097747135729402
"CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1OCc1ccccc1Cl
",4.5326,0.530831565012,3.1460885331909285
"CCN1CC(=O)Nc2cc(-c3nc(-c4ccccc4OC)no3)ccc21
",3.1906,0.766813769301,2.425353797155969
"Cc1cc(C)n2ncc(C(=O)NCC(=O)Nc3ccccc3Br)c2n1
",2.4771400000000003,0.701489307713,2.204049477934884
"CCCC(=O)c1c(Nc2ccc(Br)cc2)cc(C)oc1=O
",4.437119999999998,0.7755010951669999,2.340268819371161
"COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1
",3.2707,0.730844572318,2.6569661927603647
"Cc1ccc2c(c1)c(C)c(C)n2C[C@@H](O)C[NH2+]C(C)(C)C
",2.28936,0.892333197546,3.6307263616812
"O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)Nc1cn[nH]c1
",1.7438,0.784274706255,2.7926721386456403
"C[C@@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)c1ccncc1Cl
",0.7301,0.883290853142,4.589514256960868
"Cc1nc(CN(CC(=O)[O-])c2cccc(Cl)c2)sc1C
",2.16984,0.851917596147,2.871279152034795
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@H](Cc1cccc(C)c1)C1CC1
",2.18432,0.832867102905,4.106289820137993
"CCCc1nc2cccnc2n1C1CCN(C(=O)[C@@H]2CCCCC[NH+]2C)CC1
",2.0046,0.881754080239,4.034946375983905
"CC[NH2+][C@H](C)C(C)(C)CN(C)Cc1ccccc1Cl
",2.7698,0.8110084102590001,3.593205408109034
"O=C(CSC1[NH+]=c2ccccc2=[NH+]1)Nc1ccc(Br)cc1Cl
",-0.828,0.659308389113,3.7034354450988456
"C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCC[C@H]1C
",2.7675,0.661198779627,2.8589386833060004
"C[NH+]1CCCC[C@@H]1CCC(=O)NCC1=CCCCC1
",1.4504,0.732214970535,4.410675016493
"O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC12CC3CC(CC(C3)C1)C2
",3.4335,0.846389630554,3.7717677216065533
"O=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1
",5.7379,0.410989807452,2.016356556570525
"CN[C@@H]1C(=O)Nc2cc(S[C@@H]3CCC[C@@H](C)C3)c(Cl)cc21
",4.2234,0.83922048193,3.80794259147558
"CCCCOc1cc([C@@H]2NC(=O)[C@@H]3COCCN32)ccc1OC
",1.7033,0.8150406853740001,3.247218153634625
"O=C(N/N=C\c1ccccc1Br)c1ccc(O)cc1O
",2.6242,0.5938137100190001,2.127289971215614
"CCC(CC)(CO)NC(=O)C[C@@H]1CSCC[NH2+]1
",-0.2774,0.637423457592,4.6261365922034505
"O=C1CCCN1c1ccc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
",2.605,0.8036893133130001,2.211448570303688
"CCc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccc3c(c2)OCO3)cc1
",3.4913,0.545897084269,2.988351565710192
"COc1cccc(/C(C)=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1
",4.3696,0.451416301746,2.5073406969530048
"C[C@H]1C[C@@H]1c1cc(NC(=O)CCCn2ccnn2)n(-c2ccccc2)n1
",3.0061,0.702977879471,3.2748964575370394
"CC(C)[C@@H]1CCC(=O)[C@H](C[C@@H](C)O)C1
",2.3987,0.7559965965530001,3.6967553345994606
"O=C1N[C@@H](c2ccccc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
",2.1855,0.7296782915800001,3.443072169763916
"CN(CCCOc1ccccc1)C(=O)c1ccc(-c2cscn2)cc1
",4.3512,0.5688131426430001,2.089533006461153
"O=C(NCCN1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc2c(c1)OCO2
",2.7563,0.6691152535670001,2.098276963345201
"O=C(C[NH2+]CC1CCCC1)Nc1cccc(F)c1
",1.5178,0.8263269089190001,2.9320527040984232
"Cc1cc(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc[nH]c2=O)ccc1F
",3.37322,0.893653005051,4.093624619111491
"Cc1ccc(C)c(NC(=O)CNC(=O)c2c[nH]c3ccccc23)c1
",3.1532400000000003,0.680842431243,1.8631644781981611
"C[C@H]1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312
",0.908,0.669373883686,5.523453468411394
"O=C(COc1ccccc1Br)Nc1cc(Cl)ccc1-n1cncn1
",3.7007,0.680582626011,2.1053324695418585
"CC1=C(COc2cccc(C(=O)NCCC3=c4ccccc4=[NH+]C3)c2)[C@@H](C)ON1
",-0.0527,0.636180755584,4.066924036396628
"C[C@](O)(CN[C@H](c1ccccn1)C1CCCC1)c1ccsc1
",3.8717,0.822724962924,3.4883929310293667
"CCOc1ccc(C(=O)NNC(=O)COc2ccccc2C)cc1Br
",2.99622,0.7149531798109999,1.9014595878249927
"O=C(CS[C@H]1NN=C(c2cccs2)O1)C1=CC(C(=O)N2CCCC2)=NC1
",1.6188,0.804957081947,4.214136608966015
"CC(=O)NCCNC(=O)Nc1cc(C)cc2cccnc12
",1.80082,0.754694099215,2.11186056958471
"CC[NH+](CC)CCC[NH2+][C@H]1CCCc2c1cnn2C
",-0.3243,0.6754221754590001,5.22578021957208
"C[C@@H]1CCCC[C@H]1[NH+]1CCC(NCC/N=C(\O)c2ncccc2O)CC1
",1.3074,0.35372760879500004,4.642253995998578
"O=C(N[C@@H]1C=C[C@H](CO)C1)c1cc(Cl)c2c(c1)OCCO2
",1.778,0.841310472413,3.4889230500440096
"Cc1ccc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cc1F
",2.78342,0.843675764229,3.2610224014462132
"Cn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)n1
",2.812,0.892661101847,3.2404580752601357
"O=C1CN(Cc2nc(Cc3cccc(Cl)c3)no2)C(=O)N1
",1.3656,0.871067486812,2.470571312739862
"CS(=O)(=O)c1ncc(C[NH+]2CCSCC2)n1C[C@H]1CCCO1
",-0.4027,0.815042285594,4.4406418127215
"Cc1nn(C)c2ncc(NC(=O)N(C)Cc3ccc4c(c3)OCO4)cc12
",2.66932,0.77975523614,2.4059126495468206
"[NH3+]C[C@H]1CCC[C@H]1OC[C@H]1COc2ccccc21
",1.5898,0.887059748025,4.084333614274753
"C[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CCn1nc(C)c(Br)c1C
",0.8699399999999999,0.8443971451250001,4.4119400967981495
"O=C(Cc1noc2ccccc12)OC/C=C/c1ccccc1
",3.6269,0.656642671672,2.2076395702045084
"COC[C@H](NC(=O)N1CCO[C@H](C)C1)c1ccc(F)c(F)c1
",2.0826,0.929539876989,3.0796027237468953
"Cc1cc(C)cc(NC(=O)CSc2nnc3[nH]c(=O)c(C)c(C)n23)c1
",2.38208,0.699974310415,2.6536030756415254
"Cc1cc2[nH]c(C)c(C/C=C/c3ccccc3)c(=O)n2n1
",2.89534,0.794586809533,2.8238443896629395
"C[C@H](Sc1ccccc1)C(=O)Nc1nc2ccccc2s1
",4.4156,0.694010460661,2.274126010393143
"O=S(=O)(NCCO)c1cccc2cccnc12
",0.5054,0.847092259684,2.0152156203020937
"OCc1ccc2c(Br)ccc(Br)c2c1
",3.8571,0.8200671866310001,2.1233894614317848
"O=C1CN(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c2ccccc2N1
",4.6973,0.41649878521,2.326791139518777
"CN(C(=O)Nc1c(F)cccc1F)[C@@H]1CCc2ccccc21
",4.1160000000000005,0.8554224974850001,2.6228651377835352
"COc1ccc(-n2ccnc2SCCN2CCOCC2)cc1
",2.3052,0.765393040479,2.14936430393232
"O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
",2.923,0.578476726817,2.646729560573624
"CCC[NH2+][C@@H](c1occc1C)[C@@H](C)c1ccccn1
",2.8012200000000003,0.861025263865,4.258024526982512
"COc1ccccc1N1C(=O)/C(=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)SC1=S
",2.6182,0.529411057989,2.9872810297832046
"O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",1.0832,0.784578004008,3.3670118691826545
"Cc1nc2ccc(C(=O)N3CC[C@@H](c4ccccc4Cl)C3)cc2nc1C
",4.52974,0.6404998224,2.6008855749360347
"Cn1cccc1C(=O)COc1ccccc1I
",2.8914,0.627495935482,2.2411213895328643
"C=CCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)N3CCOCC3)[C@@H](O)[C@H]1[C@@H]2C
",2.708,0.69574366103,5.098531758472215
"CSc1ccc(C2CC[NH2+]CC2)cc1
",1.8493,0.738689775768,3.5104967207765654
"Cc1cc(=O)n2c(n1)NC(N1CC[NH+](C)CC1)=[NH+][C@@H]2c1ccc(Cl)cc1
",-1.55558,0.598613508452,4.82313152088198
"O=C1CCCCC[C@@H]1CN1CCOCC1
",1.4680000000000002,0.654174470912,2.6420229030099893
"C[NH+](CCc1ccccc1F)C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.5545,0.844421645644,3.901140428664928
"O=C(Nc1cc2c(cc1Cl)OCO2)[C@H]1COc2ccc(F)cc2C1
",3.3976,0.88459846674,2.725376677584963
"Cc1ccc(/C=C2\C(=O)ON=C2c2ccc(Br)cc2)cc1
",4.10202,0.58590218948,2.283747466586016
"C[C@@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccc(F)cc1F
",3.6298,0.819857072818,2.470076535737816
"CN(Cc1ccc(Cl)nc1)C[C@H]1CC[NH2+]C1
",0.7501,0.8016689576780001,4.01734418840816
"C[C@H](CCc1ccccc1)NC(=O)c1cc2ccccc2o1
",4.1839,0.736278376143,2.2437288319522697
"CC1CC[NH+](C[C@@H]2CCCN(C(=O)NC3CCC(O)CC3)C2)CC1
",1.0263,0.7297371055949999,4.002389386615063
"CCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(F)c(F)c1F
",2.9545,0.7336628741410001,2.9085748680753265
"Cc1cc(OCC(=O)NC#N)ccc1Cl
",1.6245,0.632428543285,2.226826552199789
"CC[C@H]1CCCCN1c1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1N
",4.4699,0.761349413207,2.8771525145387566
"COc1cccc(-c2noc3c2CN(Cc2coc(C(C)C)n2)CC3)c1
",4.0199,0.665505484002,2.7041525663867367
"Cc1ccc(NC(=O)C(=O)N[C@@H](Cc2ccccc2)C[NH+](C)C)cc1
",0.80552,0.692601510164,3.108725515887209
"C[C@@H]([NH2+]C1CCC(Oc2ccc(C#N)cn2)CC1)c1ccccc1[N+](=O)[O-]
",2.87608,0.6192282536689999,3.751795266523613
"CN(C)c1ccccc1NC(=O)C(=O)NCC(=O)NC1CC1
",0.0859,0.690535430836,2.082498741802141
"C[C@H](N1CCN(Cc2cccc(-c3ccncc3)c2)CC1)C(F)(F)F
",3.817,0.8108093747920001,2.7185389224806165
"Cc1ccc(C)c2c(C)c(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)oc12
",2.15346,0.91474191607,4.087010960827432
"O=C(Nc1ccccc1)c1ccc(C(=O)N2CCOC[C@@H]2CCO)cc1
",2.1623,0.8653345672939999,2.4418907142291726
"Cc1cnn(CC(=O)N[C@H](C)c2cc3cc(Cl)ccc3o2)c1
",3.46852,0.783848042904,2.7954931774857688
"CS(=O)(=O)c1ccccc1C(=O)NCCSc1ccc(Cl)cc1
",3.2656,0.616308059042,1.9699599652815247
"Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1
",5.15564,0.461649018945,2.1250120134536825
"CC[C@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)C1
",2.0106,0.852073163241,2.7533846112242357
"Cn1ccnc1-c1sc(NC(=O)c2ccccc2Br)nc1-c1ccccc1
",5.2254,0.456635505246,2.259815902666425
"C[C@@H](NC1CC[NH+](C(C)(C)C)CC1)[C@@H](C)c1nc2ccccc2s1
",3.2237,0.876215669309,4.356203450593823
"O=C(C1CCCCC1)N1CCC[C@H](c2ncc3c(n2)CC[NH2+]C3)C1
",1.3824,0.901054698567,3.7637391251802335
"Cc1cccc(NC(=O)CSc2nc3ncc(Br)cc3[n-]2)c1C
",3.69714,0.669361224665,3.24982213983774
"C[C@@H]1C[C@@H](C)CN(C(=O)Cn2nc(-c3nccc4ccccc34)oc2=O)C1
",2.556,0.710072880709,3.2599749718694437
"CC[C@H](C)NC(=O)C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1
",2.4292,0.8175266304180001,2.4831869238604245
"Cc1ccc([C@@H](CNC(=O)c2ccccc2)[NH+](C)C)cc1
",1.6106200000000002,0.866138316452,3.069549038157265
"Cc1ccc(F)cc1NC(=O)C(=O)NC[C@H](C)N(C)c1ccccc1
",2.71372,0.816971909506,2.5573054776645616
"CCOc1ccc([C@@]2(O)CN(c3ccc(OC)cc3)C3=[N+]2CCCC3)cc1
",3.3541,0.808021564172,3.0238899795029432
"C[C@@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@H]1C
",3.0282,0.866071764208,2.9629096039051177
"CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1C
",3.96602,0.720938518547,2.4196815374286214
"Cc1nc(C[NH+]2CCN(Cc3cccn3Cc3cccs3)CC2)oc1C
",2.10344,0.724150117136,3.718247910516293
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)CSc1ccc(C#N)cc1
",1.76278,0.863598607364,3.042663001174386
"CC[C@H]1CC[C@@H]([NH2+]Cc2ccc(OC)cc2)C1
",2.3373,0.832106104278,3.825803389788347
"C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
",-0.0152,0.803346094051,2.891534250926181
"CC(C)(C)NC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCCC2
",2.5386,0.771338590466,2.193024412381627
"[NH3+]Cc1ccccc1NC(=O)N[C@@H]1CCOC1
",0.3389,0.723330442931,3.1708585067630537
"O=C(COC[C@H]1CCCCO1)N1CCCN(c2ccc(F)cc2)CC1
",2.4501,0.8177236776610001,2.5663336537767165
"C[C@@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N([C@H]2C=CCCC2)C1=O
",1.9658,0.672178653123,3.45461048535011
"Cn1c2c(c3cc(F)ccc31)C(=O)CCC2
",2.8364,0.660055726747,2.304662321502178
"Cc1cn2c(=O)c(C(=O)NCC(=O)NC3CC3)cnc2s1
",0.07282000000000001,0.8588783939219999,2.488711524941454
"COc1cc(F)cc(NC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c1
",1.7436,0.7385587074609999,3.407138412540584
"Cn1c(-c2ccccc2)nn(C[NH+]2CC=C(c3ccccc3)CC2)c1=S
",2.9477900000000004,0.715167779908,3.7217965279943552
"COc1cccc([C@H](C)NC(=O)[C@@H]2CC[NH2+][C@H]2C)c1
",0.8442,0.8590672527240001,3.93399412745322
"C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@@H]1O
",-0.7975,0.4304025637690001,4.802138895536581
"CCC(=O)c1cccc(NC(=O)c2cn(C)nc2C(C)(C)C)c1
",3.5626,0.856572920073,2.2540531724775565
"Cc1ccccc1OCC(=O)NCCc1nc2ccccc2s1
",3.34242,0.741741266858,1.8947847787143617
"CCc1nc(CC(=O)N(C)Cc2ncnn2C)cs1
",1.0351,0.831237533406,2.6441418317683496
"CC(C)C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)cc1N
",0.9056,0.705599848878,3.964633757751741
"O=c1c(=O)c2ccccc2[nH]c2ccccc12
",2.0415,0.595540892094,1.795292013551702
"Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1C
",1.46774,0.935551592891,2.2065375475576747
"Clc1ccnc(CN2CCO[C@H]3CCC[C@@H]32)c1
",2.4883,0.807972808478,3.212729549913936
"CCc1ccc(NC(=S)NC2=C(C)N=N[C@@H]2C)cc1
",3.6212,0.806353298286,3.2177380812072998
"CCCN(Cc1ccccc1O)C(=O)c1cnc([C@H]2CCCO2)s1
",3.7526,0.83987501458,3.0532937344411497
"Cc1ccc(/C=C/C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)o1
",4.39842,0.6920469730500001,2.557276947451669
"Cc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccc(F)cc1
",4.81834,0.4535199117100001,2.4144312527973892
"Cc1cccc([C@@H](CNc2ncc([N+](=O)[O-])c(N)n2)N2CCOCC2)c1
",1.76082,0.596396328447,2.9667028306532903
"Cc1ccccc1C(=O)NNC(=O)Cn1cc(C(F)(F)F)ccc1=O
",1.6367200000000002,0.830515307446,2.151682684140443
"Cc1ccc(C[NH+]2CC[C@](O)(C(F)(F)F)C2)c(C)c1
",1.38544,0.8455434150560001,4.485205974946314
"Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@H]3CCC(=O)N3)CC2)c1
",-0.12508,0.613302866044,3.841825483459944
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1
",0.8957,0.7529216492499999,3.6417191273269434
"COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)c(F)c1F
",4.89002,0.22891575745,2.811497459035128
"Cc1cc2cc(C(=O)N(C)[C@H](C)c3ccon3)ccc2o1
",3.56242,0.719667090149,3.046052819122063
"O=C(O[C@H]1CCc2ccc(Cl)cc21)[C@@H]1C[C@@H]1[N+](=O)[O-]
",2.5357,0.484052139896,3.648627509165847
"Cc1sc2nc(CS[C@@H](C)C(=O)NC[C@H](C)c3ccccc3)[nH]c(=O)c2c1C
",4.14304,0.5846794956019999,3.1679115304875207
"CSc1ccccc1NC(=O)c1ccc(C#N)cc1
",3.5324800000000005,0.846049940329,1.7729335589091324
"COc1ccccc1C1(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)CCOCC1
",3.6812,0.7794695719120001,2.524250808183212
"CCN(CC)c1ccc(C(=O)O[C@H](C)c2nnc(C)o2)c(O)c1
",2.84782,0.8129150078380001,2.965543942794291
"CCO[C@@H](C)c1nc(C(=O)OCc2ccc(Cl)s2)cs1
",4.3125,0.709187083195,3.062181778398708
"COc1ccccc1[C@H]([C@@H](C)[NH3+])N(C)CC(C)(C)O
",1.0694,0.8211869321520001,3.7095322192902027
"Cc1n[nH]c(COc2ccccc2)c1CO
",1.78942,0.827996723053,2.240907338224586
"O=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
",2.7254,0.787124655516,2.7276389882017757
"O=C1C=C(c2ccc(Cl)s2)CCC1
",3.5379,0.679798901636,2.6179437001127766
"COC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F
",2.3664,0.842168521534,3.1810134086090773
"O=C(Nc1nc2ccccc2n1CC[NH+]1CCCCC1)NC1CCCCC1
",2.5593,0.7558253069480001,3.3058090387610983
"COc1cccc(Nc2nnc(SC[C@@H](C)C(C)=O)s2)c1
",3.6075,0.765500683363,2.7894835883528324
"CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
",5.1628,0.570536772058,2.2012736541457136
"O=C(NCc1ccc(N2CCOCC2)[nH+]c1)Nc1ccncc1
",1.054,0.895920551245,3.0923286870009834
"Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccn3)cs2)c(C)c1
",4.10286,0.724421490566,2.2506241505861766
"CCCSc1nnc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)s1
",4.71644,0.527174631818,2.827685525259028
"C[C@H]1C[C@H](C)C[NH+](CCOc2cccc(C#N)c2)C1
",1.49788,0.898095558667,4.291947603905587
"O=C([O-])c1ccc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1
",2.9489,0.842117590003,3.7143913848127914
"COc1ccccc1C(=O)OC[C@@H]1COc2ccccc2O1
",2.692,0.8091104743199999,2.4003894088753466
"CCc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)nc2)cc1
",2.7953,0.7263323115070001,2.608199949332098
"Cc1nc(CNC(=O)N(Cc2ccco2)C[C@H]2CCCO2)sc1C
",3.2437400000000003,0.8553102292370001,3.015339219390982
"N#Cc1cn(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12
",3.80508,0.775211638034,1.9257783022417008
"CC(C)[NH+](CCNS(=O)(=O)c1cc(F)ccc1F)C1CC1
",0.6988,0.790805515096,3.830546141900978
"Clc1ccc(/C=N/NC2=Cn3c(nc4ccccc43)NN2)cc1
",2.9994,0.506353129207,3.0046845693539237
"C[C@H]1C[C@H]([NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)CC(C)(C)C1
",1.6602,0.8453439351469999,4.385526599854416
"CCCC(=O)NC[C@H]1CCCN(c2nc(C)nc3[nH]ccc23)C1
",2.39902,0.8886200529330001,2.954877109627457
"CC(=O)Nc1cccc([C@H](C)[NH2+][C@H](C)c2cc3cc(Cl)ccc3o2)c1
",4.4302,0.6787471551340001,3.6389538526016687
"COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2Cl)c1C
",4.13754,0.745229239987,3.0297861749589456
"CN(CC[NH+](C)C)C(=O)CC1(O)CCCCC1
",-0.3254,0.7193988012989999,3.7107826353522615
"O=C(CCc1ccccn1)N1CCc2cccc(F)c21
",2.7426,0.8543981611370001,2.17144948239409
"CCc1cccc(S(=O)(=O)N2CCC(OC[C@H]3CCCCO3)CC2)c1
",2.9878,0.767745506249,2.707421614788309
"COc1ccc(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)cc1COc1ccccn1
",4.66,0.447643857508,3.109449690224471
"Cc1cc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2cnc(C)nc2)on1
",3.1987400000000004,0.7745809291879999,3.363045139551218
"COc1ccc(C(C)(C)C)cc1N[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1
",4.3902,0.661749801833,2.429078429347204
"O[C@@H](c1ccc(Cl)cc1)C1CCN(c2nc3ccccc3s2)CC1
",4.8997,0.6918529450759999,2.5792989518324543
"CCOCCCC(=O)N1CCN(C(C)(C)C[NH3+])CC1
",-0.0322,0.681515743185,2.908305748258245
"COCc1ccc([S@](=O)CC(=O)NCc2ccc(F)cc2)cc1
",2.3961,0.8455397963050001,2.5740904178576898
"CCCOc1ccccc1[C@@H](C)Nc1nc(C)nc2c1CCN(C(C)=O)C2
",3.65152,0.820551164634,2.9309612189921985
"C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1ccc[nH+]c1N1CCCC1
",2.8177,0.772565489463,3.9202420988759417
"CC(C)(C[NH+](CC1CCCCC1)C1CC1)S(C)(=O)=O
",1.4372,0.81119164465,4.24151219543935
"Cc1cccc(NC(=O)C(=O)NCc2nccn2CC(C)C)c1C
",2.4108400000000003,0.827804362165,2.262777559234774
"C[C@H](CS(C)(=O)=O)N[C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",0.2937,0.782641569736,4.829848920500659
"NS(=O)(=O)c1cc(F)c(F)cc1Cl
",1.2656,0.743273420423,2.080020169589245
"CCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C
",0.51362,0.689763209182,2.947369157497505
"CC[NH2+][C@@H]1CC(C)(C)Cc2nc(-c3ncc[nH]3)sc21
",2.13,0.906052655008,4.537900732392593
"O=C(CSc1nnc(-c2ccc(O)cc2)n1C1CCCCC1)Nc1cccc(F)c1
",5.0258,0.518500412532,2.1878093112527783
"CC(C)(C)SCC(=O)NC[C@H](C(=O)N1CCOCC1)c1ccccc1
",2.2769,0.842942094756,2.7797863950080903
"O=C(CCC(=O)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2)c1ccccc1
",2.5669,0.7614063817,3.8355544413148657
"Cc1c(C(=O)N(C)CC(=O)OC(C)(C)C)cnn1-c1ccc(Br)cc1
",3.35692,0.7146175332870001,2.2766521546611433
"O=C(CC1(O)CCCCC1)N1CC[C@@H](c2nnc(-c3cnccn3)o2)C1
",1.9278,0.896177523468,3.2778159611927364
"COc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2c(C)cccc23)c(OC)c1
",3.2777199999999995,0.41062355901,2.568432470713761
"Cn1cc(/C=C\C(=O)c2cccc(F)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
",4.0305,0.290017535306,2.2836442418345784
"Cc1ccc(F)cc1N[C@H]1CC[C@H]([NH3+])C1
",1.70902,0.770452960271,3.6027504605036684
"C[C@@H](CC(=O)N(C)C)[NH2+]Cc1ccnc(OC2CCC2)c1
",0.9431,0.82554521199,3.826737938035878
"O=C1C[C@H](Nc2ccc(Br)c([N+](=O)[O-])c2)CCCN1
",2.4379,0.659095608732,2.8857830739504067
"COC(=O)C1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)C1
",2.0011,0.6912241365899999,2.3592548775686155
"COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1
",2.8285400000000003,0.422147655076,3.1290195530488294
"N#C/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cccc(Br)c1
",3.63168,0.3432637195530001,2.4665462439420587
"COC(=O)c1ccc(F)c(NC(=O)NNc2ncccc2Cl)c1
",2.8093,0.584813779426,2.171572946050756
"NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
",2.44,0.872870311158,2.646790065494912
"O=C(COc1ncnc2c(Cl)cc(Cl)cc12)c1ccc2c(c1)OCCO2
",3.9695,0.6055334746509999,2.4303051817713524
"[O-]c1c([C@@H](c2ccccc2)[NH+]2CCC(Cc3ccccc3)CC2)sc2ncnn12
",2.4914,0.555471904513,4.092944915517508
"CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCn2c(nn(C)c2=O)C1
",1.548,0.922601032285,2.9857937719789422
"COc1ccccc1NC(=O)N1CCC(CNC(=O)c2cccc(F)c2)CC1
",3.5082,0.808714944578,1.9523367754318957
"COc1cccc(CCCNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)c1
",1.6903,0.753110049184,2.6072026169908256
"Cc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2c(=O)[nH]n(C)c2n1
",0.92302,0.756036499993,2.4879487390607995
"Cc1ccc(C(=O)N(CC2CC2)c2ccccc2)c(C)n1
",3.75524,0.829174104728,2.104768522648598
"CC[C@@H]1CC(=O)N(Cc2ccc(C(=O)[O-])cn2)C1
",0.2036,0.780680407749,3.3175061892189666
"O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",2.2332,0.664166336373,3.0632177917614296
"C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)c2c[nH]c3nccc(Cl)c23)CC1
",2.1567,0.908605706742,3.2296307755077143
"COc1ccc(C(=O)N(C[C@H]2C=c3cccc(C)c3=[NH+]C2=O)c2cccc(C)c2)cc1OC
",1.30474,0.630844318374,3.6143937441090417
"CCCc1nnc(SCC(=O)c2ccc(Br)cc2)n1N
",2.6819,0.487944345419,2.1861237624244065
"O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1-c1cccc(C(F)(F)F)c1
",4.1142,0.425056465179,2.584008916459121
"Cc1cccc(C)c1-n1ccn(Cc2nc(-c3cccc(F)c3)no2)c(=O)c1=O
",2.85344,0.495272979892,2.522768111014658
"Cc1ccccc1OC[C@@H](O)CN1CCN(C(=O)[C@H]2CCCO2)CC1
",1.05792,0.844158251281,2.858353742711558
"C[C@@H]1CC(=O)N(c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)C1=O
",3.7597,0.47470703813,2.705009483459941
"CC(C)C[C@@H]([NH3+])c1ccc(Cl)cc1
",2.6691,0.7707795838950001,3.1678237000490643
"O=C(NCCN1CCS(=O)(=O)CC1)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1
",1.1634,0.758634295599,3.0404312403038323
"COc1ccc([C@@H](NC(=O)CCc2cc(F)ccc2F)C2CCOCC2)cc1
",4.1901,0.742107505064,2.6882788848127905
"CS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(F)cc1Cl
",0.5784,0.808166982939,2.0805320508341083
"Cc1cccc([C@@H]2CCC[NH+]2Cc2ccc([N+](=O)[O-])cc2)c1
",2.82322,0.691903464096,3.980381358227168
"Cc1nc(COc2ccc(C[NH+]3CCCN(c4cccnn4)CC3)cc2)no1
",1.04222,0.692584460575,3.884546018733088
"COc1ccc(NC(=O)CN(C)C(=O)c2cccc(N3CCCC3=O)c2)cc1
",2.5327,0.832634162672,1.991298099677268
"C[C@@H](C(=O)N1CCc2ccccc21)[S@@](=O)Cc1ncc(Cl)n1C
",2.3,0.850315813565,3.622850212201059
"CCc1ccccc1C[NH2+][C@@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",1.2069,0.8189523112620001,5.113133932015031
"c1cc(C[NH+]2CCC(n3cc(C[NH+]4CCCC4)nn3)CC2)cs1
",-0.0617,0.828787480359,4.9838340873551035
"CO[C@@H]1CCC[C@@H](OC(=O)CCn2ccccc2=O)C1
",1.7392,0.7762088016169999,3.076147654153077
"Cc1c(Br)cccc1S(=O)(=O)N(C)Cc1ccncc1
",2.97322,0.8390706279269999,2.2286791520347933
"Cc1nc(C)c(C(=O)NCc2ccc(C[NH+]3CCCCCC3)cc2)o1
",2.18034,0.8782796559270001,3.4369762361766414
"Cc1ccc(-c2nonc2NC(=O)c2ccc(Cl)cc2)cc1C
",4.25914,0.748441066322,2.0249764593643658
"CS[C@H]1CC[C@H](NC(=O)CCCNC(=O)c2ccc(F)cc2)C1
",2.736,0.747923297106,2.908209439272065
"OCCOCC[NH+]1CC[C@H](Oc2ccncc2)C1
",-0.8735,0.649793407571,4.502932809159633
"O=C(CCCOc1ccccc1)N1CCC[C@@H](n2cncn2)C1
",2.3008,0.7689671547660001,2.6414966900470382
"CC[C@@H](C)n1nccc1NC(=O)c1nnc2nc(C)cc(C)n12
",2.16094,0.7995378578899999,3.333339238123963
"O=C(NCc1ccnc(OC2CCC2)c1)[C@H]1C[C@@H]1c1cc(F)ccc1F
",3.711,0.8323983104189999,3.116032723649305
"CCn1nc(C)c(C[NH+](C)Cc2cccc(OC(F)(F)F)c2)c1C
",2.63334,0.872205874755,3.7244291293472473
"CCC[NH+]1CCC(Cc2noc([C@H]3CC[NH2+]C3)n2)CC1
",-0.6323,0.786798418839,5.427876493429442
"CSCC[C@H](NS(=O)(=O)c1cccc2nsnc12)c1nnc2ccccn12
",2.5067,0.489336898228,3.2510254824615235
"Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2CCO)n(C)c1=O
",-0.4224,0.435711496229,2.649325643309816
"CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1I
",5.7903,0.627877469527,2.0017156648790633
"Cc1cc(C)n([C@@H]2CCN(c3ncc(F)c(N4CCOCC4)n3)C2)n1
",1.71704,0.849957292007,3.0990446917113865
"CCC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
",3.6707,0.838999027264,1.6023328283584704
"CCOC(=O)c1sc([C@H](C)NC(=O)Nc2cccc(C)c2)nc1C
",3.81934,0.781010432913,2.608385525259028
"O=C(Cc1csc(-c2ccccc2)n1)OCC(F)(F)F
",3.4581,0.794509178316,2.110941619567262
"CS(=O)(=O)N1CCC2(CC1)C[C@H]([NH+]1CCOCC1)CO2
",-1.5154,0.7133711049729999,5.049615864355662
"CC[C@H]1CC[C@H]([NH+]2CCN(C(=O)N3CCOCC3)CC2)C1
",0.2178,0.8108565410449999,4.434567879804414
"Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(F)cccc3Cl)C2=O)cc1
",4.46252,0.730641899452,2.121807807991866
"C[C@H]1CCc2c(C(=O)Nc3ccccc3)csc2C1
",4.1252,0.8408411293179999,2.425536350108212
"O=S(=O)(Cc1c(Cl)cccc1Cl)N[C@@H]1CC=CCC1
",3.5215,0.8430243584360001,2.9861885891898847
"CCN(C1CCN(Cc2c[nH]c[nH+]2)CC1)S(C)(=O)=O
",0.0747,0.855971640412,3.7748344297364187
"Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)[N-]C#N
",0.0411,0.728230193226,3.9973557426797175
"Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1C[C@H]1CCCO1
",4.40972,0.532876268757,2.8131070034295953
"CC(=O)Nc1cccc(N[C@H](C)C(=O)NC[C@H](C)c2ccccc2)c1C
",3.67372,0.6918736271439999,2.7507416113831926
"CC(C)[C@H](NC(=O)CS[C@H]1N=NNN1c1ccccc1F)C1[NH+]=c2ccccc2=[NH+]1
",-1.8846,0.439838974099,4.953604714586167
"Cc1cc2c(cc3c(=O)n(CC(=O)N[C@@H]4CCCC[C@H]4C)nc(C)n32)o1
",2.5539400000000003,0.7803069234469999,3.4103731445760284
"Cc1cccc2c(=O)n(CCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)cnc12
",4.39232,0.457346259334,3.017859331774261
"c1coc(-c2nn3c(-c4ccncc4)nnc3s2)c1
",2.5078,0.55822430392,2.479523437451641
"Oc1ccc(CN2CCOC[C@@H]2C[C@@H](O)c2ccccc2)c(O)c1
",2.4223,0.785580529267,3.1228093907924954
"CCn1ccnc(N2CCC([C@H](O)C(F)(F)F)CC2)c1=O
",1.4028,0.926589281378,3.1703564079507176
"COCCN1CCN(C(=O)NC[C@@H](c2ccc(Cl)cc2)[NH+](C)C)CC1=O
",0.0258,0.717335681725,3.5841248680753277
"NC(=O)[C@H](c1ccccc1)N1CCCN(CC(F)F)CC1
",1.4858,0.904288829688,2.6686747226422707
"C[C@H](NC(=O)CCSc1nnc(C(F)(F)F)n1N)c1ccccc1
",2.3703,0.611325514203,2.7534911196646217
"O=C([O-])[C@H]1C[C@H](O)CN1C(=O)/C=C/c1c(F)cccc1Cl
",0.204,0.8289648464280001,3.5866447099630374
"COc1ccc2c(c1)c1nc(C)sc1n2CCN1CCOCC1
",2.90022,0.730780168196,2.5195811047763588
"CC(=O)Nc1ccc(NC(=O)NC[C@H]2C[C@]23CCc2ccccc23)cc1
",3.6706,0.766804375597,3.453918913071784
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCc2ccc(Br)cc2)C1
",1.5635,0.8458369192120001,3.7341062140142665
"CCn1cc[nH+]c1C[C@@H](O)C[NH2+]C(C)(C)C
",-0.4126,0.732085680281,5.468458701902753
"CCC(CC)N(CC(C)C)C(=O)[C@H]1CC[C@@H]([NH3+])C1
",2.0702,0.7792079389319999,4.067942932526831
"CCn1nc(C)c2nnn(Cc3cccc(Cl)c3)c(=O)c21
",2.01802,0.7459240971950001,2.3589111562861462
"N#CC(C#N)=C(c1ccccc1)c1ccccc1
",3.53566,0.723324778731,2.0758305147493097
"CCc1nc([C@@H]2CCCN(C(=O)c3csc(NC(C)=O)n3)C2)no1
",2.0667,0.910530715567,2.9677564631446707
"Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CC[NH+]4CCC[C@@H]4C3)c(=O)[nH]c2c1
",1.63204,0.467277408112,4.371397127704968
"O=C(c1ccc(F)cc1F)N(CC(F)(F)F)c1ccccn1
",3.5689,0.7914858125640001,2.3047341264175247
"CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)cc1
",2.89632,0.8502274883840001,1.9083283854979085
"Nc1cc2ccccc2nc1[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(Cc3ccncc3)C2)C1
",2.9667,0.681729970317,3.2799956385090168
"C[C@H](C1CC1)[NH+](Cc1c(Cl)nc2ccccn12)C1CC1
",2.3335,0.8979086618109999,4.408975170058222
"COc1ncnc2c1NC[C@@H]1COC[C@@H]1N2C
",0.3619,0.776464375744,4.050266498108597
"O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1cc2ccsc2n1Cc1ccccc1F
",4.8086,0.673622813583,4.112278016379807
"Cc1noc(C2CC[NH+](CC(=O)NNC(=O)c3cccs3)CC2)n1
",-0.33698,0.678726269306,3.660731131749216
"Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1F
",4.48142,0.635163038027,3.0835343445981485
"O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2
",1.8799,0.722932227572,2.3183562626113807
"CCCCn1nc(C(=O)NNC(=O)c2ccc(Br)cc2)c2ccccc2c1=O
",3.0339,0.586743773133,2.096507836775613
"CC(=O)Nc1cccc(NC(=O)NC[C@@H]2CCC[NH+](Cc3cccs3)C2)c1
",2.3231,0.614975549882,3.8826394151185024
"CC[NH+](Cc1cccc(C(=O)NC)c1)C[C@@H]1COc2ccccc2O1
",1.291,0.8420372681370001,3.795986435019252
"C/C=C/CS(=O)(=O)CC(=O)Nc1cccc(Cl)c1C
",2.57782,0.848239540819,2.459734011397821
"C[C@@H](c1nccs1)N(C)C(=O)c1cccc(NC(=O)C2CCCC2)c1
",4.105,0.843003143785,2.639229713379857
"CCNC(=O)[C@H]1CCCN(C(=O)c2c(CC)noc2C)C1
",1.53372,0.921807594613,2.7319846223860114
"CCOc1c(OC)cc(C[NH+]2CC[C@H]3CC[C@@H](C2)N3C)cc1OC
",1.3539,0.860583408332,4.954363624309353
"C=C1c2ccccc2C(=O)N1CCC(=O)N1CCc2ccccc21
",3.0925,0.861541123865,2.1847210983044008
"CN(C)/C=C(/C#N)C(=O)Nc1cccc(F)c1
",1.73328,0.643532142811,2.247355545051258
"O=C(CSc1ccc(-c2ccc(F)cc2)nn1)c1cccs1
",4.3192,0.494616613703,2.1714103764175263
"Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(C)c(C)c3)CC1)O2
",2.57886,0.763016047579,4.664353287647612
"Cc1cc([C@@H](C)NC(=O)C(=O)Nc2cccnc2N2CCOCC2)c(C)o1
",1.94394,0.801021240542,2.9029227574537355
"CS(=O)(=O)c1ccc(-c2nnn(CC(=O)NC3CCCC3)n2)cc1
",0.8024,0.8694955207709999,2.1915463786506533
"Cc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
",1.31082,0.454685768481,2.2676776106416394
"Cc1nc(C)c([C@@H](C)NC(=O)Cn2ccc(=O)c3ccccc32)s1
",2.95224,0.785985890178,2.8141755993640274
"Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCC(C)CC2)cc1
",4.45912,0.582044997572,2.5849215947778053
"Cc1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)cc1
",4.0910199999999985,0.788512793202,2.456028625908313
"CCOC(=O)c1cnc2ccc(Cl)nc2c1Cl
",3.1133,0.613652489743,2.348334994279181
"CCc1nc(-c2cscc2C)nc(NC)c1Br
",3.88012,0.90413942174,2.9151582348683807
"Cc1nc(NCC(C)(C)CCO)nc(C)c1CC(C)C
",3.1124400000000003,0.7945633235420001,2.713915214839915
"CCOc1ccccc1[C@@H](C)[NH2+]C1CCN(C(=O)NC2CCCCC2)CC1
",3.2164,0.7908842198520001,3.396312464710043
"O=C1CCC(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)=NN1
",3.2389,0.691934948556,2.3953894677395877
"CCC1(CNC(=O)N2CCC(C(=O)Nc3ccc(C)cn3)CC2)CC1
",2.9403200000000003,0.8544449966709999,2.4167204669458737
"Clc1ccc([C@@H]([C@@H](c2ccccc2)c2ccncc2)N2CCOCC2)cc1
",4.9404,0.601577872302,2.9368505837575536
"CCN(C)c1cccc(NC(=O)C(=O)NCCc2ccc(C)nc2)c1
",2.14352,0.79314851557,2.2240967306821364
"Cc1cc([C@@H](C)[NH2+]Cc2ccc(OCC(N)=O)cc2)c(C)s1
",2.05364,0.823665463626,3.51498784046425
"COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C)cc1C
",2.26924,0.647554480031,2.769570148362078
"O=C(Cc1cc(F)ccc1F)Nc1ccc(C(=O)N2CCCC2)cc1
",3.382,0.90635018352,1.8273842805970109
"N#Cc1ccc(/C=C/C[NH2+][C@H]2CCOC3(CCCCC3)C2)cc1
",3.01678,0.919030558448,4.3515565482967125
"CCc1cccc(OCC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1
",3.70172,0.838274492876,1.9881423792765496
"O=C(Nc1cccc(Cn2cc(Br)cn2)c1)c1nc2ncccn2n1
",2.3839,0.570598246751,2.5261022372303827
"CS(=O)(=O)N1CC[C@]2(CCCN(C3CCOCC3)C2=O)C1
",0.4395,0.756890866199,3.597793178177016
"O=C(N[C@@H](Cc1ncc[nH]1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",4.3416,0.497173295743,2.8172509989085714
"CCc1ccc([C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)cc1
",3.1132,0.8651609077240001,2.2946985378652336
"Cc1nc(N2CCO[C@H](C)C2)nc(C)c1CC(C)C
",2.51704,0.8384631693719999,2.9035570440296734
"CCCC(=O)NCC(=O)N1CCC[C@H]1CC(=O)c1ccccc1
",2.1667,0.786603858956,2.4953036722955595
"Cc1onc(-c2ccncn2)c1C(=O)Nc1cccc(CC(=O)N(C)Cc2ccccc2)c1
",3.89342,0.45159280352,2.3965385352766635
"CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
",3.9421,0.526953049388,1.8627776794949609
"CN(C)C(=O)Sc1cccc(Cn2c(=O)sc3ccccc32)c1
",3.885,0.655148238502,2.401681311435372
"COC(=O)/C=C/CBr
",1.1105,0.364920487765,2.8292292094357983
"C[C@H]1CN(C(=O)CN2CCc3cc(F)ccc3C2)C[C@@H](C)O1
",1.8196,0.841158179363,2.9720262359301106
"C[C@@H]1CCCC[NH+]1CCCCNC(=O)N1CCc2sccc2C1
",2.0533,0.7972086468780001,4.279028904078212
"CC(C)[NH+](C)CC(=O)N(C)C1CCN(c2cccc(F)c2)CC1
",1.176,0.892487055855,3.5040977889481377
"Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)c3cccc(C)c3C)cc2c1
",4.69536,0.518925131769,2.3832631730096843
"CCc1nn(C)c(OC)c1CNc1cc(Cl)nc(C)n1
",2.35502,0.8587197368780001,2.793332858328501
"Cc1ccc(SCC(=O)N2CCCC2)c(C)c1
",3.0179400000000003,0.7592508761810001,1.8559271587636328
"CCOc1c(F)cccc1C(=O)Nc1nc(COC)cs1
",3.0796,0.879691506338,2.1698618733656776
"C[S@](=O)Cc1cccc(C(=O)N[C@H](CC(C)(C)C)c2ccc(F)cc2)c1
",4.6115,0.765789723206,3.0251657446442985
"O=C1C[C@@H](Nc2ccc(F)cc2I)CCCN1
",2.5109,0.80578017743,2.9216811912214538
"C[C@@H](Sc1ccccn1)C(=O)Nc1nnc(C(F)(F)F)s1
",3.0712,0.8601238112980001,2.906283826630043
"Cc1nccnc1-c1cccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)c1
",4.2443,0.749162263317,2.693905177798758
"C[C@H]([NH2+][C@H](C)c1cn(-c2ccccc2)nn1)C1CCC1
",2.0803,0.908659371473,3.866896642007325
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC[C@H](C)O)cc2)cc1Cl
",2.55982,0.713520076695,2.347001818408218
"O=C1CC[C@@H](C(=O)N2CCC[C@@H]2c2ccc(F)cc2)N1
",1.7678,0.901206925308,2.8752302452461915
"Cc1nn(CCCC(=O)N[C@H]2CCCC[C@@H]2C)c(=O)c2c1sc1ccccc12
",4.39472,0.664633854717,3.162051012736041
"C[C@@H]1CN(C2CCN(C(=O)[C@@H]3CCO[C@@H]3C)CC2)CCO1
",1.1231,0.775668658537,3.619234377655502
"O=C(NCc1cnn(-c2cccc(F)c2)c1)[C@H](c1cccnc1)N1CCCC1
",2.8597,0.710083914006,2.8288158688653238
"O=C(NCc1ccc(-n2ccnc2)nc1)NOC1CCCC1
",1.9407,0.8317404429109999,2.63499152286723
"CCCn1nnnc1NCc1ccc(-c2ccc(OC)c(Cl)c2)o1
",3.6172,0.6849775514219999,2.414218088270955
"Cc1n[nH]c(SCC(=O)NC[C@H](C)Sc2ccccc2)n1
",2.50222,0.7656095769169999,3.1370628451976827
"Cc1cc(C)c2c(c1)/C(=N\NC(=O)COc1ccccc1)C(=O)N2
",2.15484,0.849143335274,2.399800677293186
"Cc1nc(C2CCN(C(=O)N[C@@H]3CCc4ccccc4C3)CC2)no1
",2.82452,0.906237550649,2.8789684272224503
"C#CCNC(=O)C[NH+]1CCC[C@@H]1c1cccc2ccccc12
",1.3090000000000002,0.8281526193619999,4.179791969490903
"CC(=O)Nc1nc(COC(=O)c2cc(F)ccc2Br)cs1
",3.3601,0.819237582963,2.168645742448085
"COc1c(F)cc(NC(=O)NCc2ccc(N3CCO[C@H](C)C3)[nH+]c2)cc1F
",2.3343,0.818592284062,3.699366117042586
"C[C@H](NC(=O)CN1c2ccccc2C[C@@H]1C)C(=O)N1CCCCC1
",1.9548,0.923694492237,2.8583006951403203
"CCc1nn(C)cc1C(=O)N1CC[C@@](C)(C(=O)OC)C1
",1.0077,0.785426988305,3.204649635541565
"CC1CC[NH+](CCCNC(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)CC1
",-0.8477,0.607105077811,6.293551568200615
"C[C@]12CC/C(=N\NC(N)=S)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
",3.4326,0.335188517858,4.707218751904241
"COc1cc(C)ccc1NC(=O)N1CC[C@@H](C)C[C@H]1C
",3.65592,0.87155545738,2.7504241061221593
"CC(C)CNC(=O)[C@@H](C)[S@](=O)Cc1cccc(Cl)c1
",2.7494,0.8732977301579999,3.0702077849010627
"COc1cccc2c1C[C@@H](C)[C@@H](C)[C@@H]2Cl
",3.8034,0.639592194215,3.5703006114869105
"Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1ccccc1C(C)C
",1.67622,0.807978786232,2.202094895648294
"COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
",4.83226,0.535702756527,2.9695144383996883
"O=C(C[C@@H](c1ccccc1)N1CCOCC1)c1ccccc1
",3.3329,0.7780239576289999,2.3089241795854054
"CCC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1C
",3.0378,0.6121561449740001,3.439891934015786
"CN(C[C@H](O)C1CC1)C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1
",1.8296,0.8983151813879999,3.1959624718164426
"C[C@@H]1CN(CC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)CC[C@@H]1[NH3+]
",0.8796,0.81951463376,4.1540703938247345
"CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)cc2)NC(=S)N1c1ccc(Cl)cc1
",4.0477,0.695779110846,2.8373673299018933
"N#Cc1ccc(SCc2ccco2)cc1N
",3.02578,0.642820406513,2.4656544954152224
"CC[NH+](C)C[C@@H]1CCN(C(=O)c2ncccc2C(F)(F)F)C1
",1.0971,0.915023663081,4.011844325260135
"Cc1nc(Br)ccc1NC(=O)C(=O)N(C)CC[C@H](C)O
",1.3203200000000002,0.6446999397300001,3.1790804047723342
"C/C=C/c1ccc(OC[C@H](O)CN2CCOC[C@@H]2C#N)c(OC)c1
",1.69238,0.8254856409639999,3.470659066181045
"COc1ccc(OC(=O)C[C@H]2OCCc3ccccc32)c([N+](=O)[O-])c1
",3.2129,0.352964804154,2.7862680665759587
"CC(C)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
",3.9705,0.658049244862,1.6681812862146614
"O=C(NCCc1cccc2ccccc12)NC[C@H]1CCS(=O)(=O)C1
",2.1162,0.874016251301,2.6224696541735923
"CCS(=O)(=O)CCN(C)C(=O)Nc1ccc(N(C)C)[nH+]c1
",0.4651,0.8437618890180001,3.620065323728873
"Cc1ccc(F)c(CN(C)C[C@@H]2CCC[NH+](C)C2)c1
",1.49062,0.8749905332060001,4.098764585037663
"CN/C(=[NH+]\C)SCC(=O)N1CC[C@@H](C)Sc2ccccc21
",0.9229,0.63672904572,3.8679628582354915
"COC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1
",3.43882,0.5281253371819999,2.675248651386928
"CNc1ncc(S(C)(=O)=O)c([C@H]2CCC[NH2+]C2)n1
",-0.6374,0.795909348828,4.2921923430651185
"COc1ccc2c(c1)[C@@H]([NH2+]CCCNC(=O)c1occc1C)CCCO2
",2.19382,0.745388189074,3.661611329613789
"O=C(/C=C/C1CC1)NCc1ccc(C[NH+]2CCCCC2)cc1
",1.8378,0.7774160796170001,3.5254582129559875
"Cc1ccc(OCc2occc2C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1
",3.32902,0.7390978628039999,3.2288727972810602
"COc1ccc(OCc2nn(C[NH+]3CCC(C)CC3)c(=S)n2C)cc1OC
",1.81959,0.732555545495,3.486254301918993
"CCCNC(=O)c1ccc(Oc2ncc(-c3ccc(C)cc3)cn2)cc1
",4.3841199999999985,0.687908557295,1.97060179715597
"c1cc(Cn2cnc3ccccc32)cc(NCc2[nH]cc[nH+]2)c1
",2.8389,0.591233449974,3.114470876652764
"Cc1nc(Cn2c3c(sc2=O)CCCC3)sc1C
",2.91024,0.840360059578,2.830278774408205
"O=C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)NCC(F)(F)F
",1.9096,0.8582918413130001,2.3936572795144944
"Cc1nc(C[C@H]2CCC[NH+](Cc3cc(C(F)(F)F)ccc3F)C2)no1
",2.5735200000000003,0.852733940633,4.343044621832439
"Cc1cc(C)n(C(=O)CSc2n[nH]c(N/N=C/c3ccncc3)n2)n1
",1.89154,0.396132550318,2.881439697715104
"C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3c2C1
",2.6302,0.879097351487,2.7597400059042343
"CNS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c[nH]2)s1
",1.5677,0.7822951286640001,2.5717239072795497
"CCOc1ccc(N2C(=O)S/C(=C\c3cccc(O)c3)C2=O)cc1
",4.0318,0.819889029428,2.1088766953927323
"O=C(OCc1cccc(C(F)(F)F)c1)c1ccccc1-n1cnnn1
",3.0381,0.670422752643,2.1822378017237725
"CC(C)OCC[C@@H]1CCCC[NH+]1C1CCSCC1
",2.1345,0.826803047536,4.922759648503163
"C=CCN1C(=O)N[C@@H](c2cccc(C)c2)C2=C1CN([C@@H](C(=O)N1CCOCC1)c1ccccc1)C2=O
",2.94372,0.631075387648,3.5137987870213703
"C[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)C[NH+]1CCCC1
",-1.2125,0.628623947232,4.615354565662619
"CC[C@]1(C(=O)[O-])CCC[NH+](Cc2cc(OC)ccc2F)C1
",0.1593,0.863406747145,4.5603571349246455
"CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCCCCC3)cc2c1
",2.9668,0.595615993838,3.902887653192975
"CSC(=N/[NH+]=C(\N)c1ccncc1)SC
",-0.1355,0.443319007664,3.982293558364356
"CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N1CCC(C(=O)[O-])CC1
",1.8419,0.723074222545,3.8219248590104287
"Cc1cc(-n2ccnc2C#N)c([C@H](C)[NH3+])cc1F
",1.4944,0.878960921073,3.9791426727354486
"Cc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccc2c(c1)CCC(=O)N2
",3.59304,0.557200101055,2.2808750127870727
"COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)c(OC)c1
",2.9263,0.7353150173399999,2.1643021048482747
"CCS(=O)(=O)N1CCN(C(=O)c2cccc(OC)c2F)CC1
",0.9418,0.836165098477,2.1110864341098345
"Cc1csc(CNc2ccc3[nH]nc(C(N)=O)c3c2)n1
",2.03882,0.686965984878,2.500844540330709
"COc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1N
",2.4624,0.734572001243,2.5766680236151935
"CN(C)C(=O)Sc1ccc(CNc2ccc(C#N)cc2)cc1
",3.944080000000001,0.8393265023280001,2.179907476293458
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",2.5397,0.464407814012,3.156768214342549
"CNC(=O)c1ccc(CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
",2.79216,0.886052079125,2.040876953742659
"COCC(=O)NCc1n[nH]c(=O)c2ccccc12
",0.1857,0.827556892058,2.1180299056299248
"Cc1cc(N(C)C)ccc1CNC(=O)C[C@@H](O)c1cccc(F)c1
",2.94002,0.848354726375,2.6063610497345517
"Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C
",4.7049,0.434925110651,3.1240364701733867
"C[C@@H]1CN(C2CCC(C(C)(C)C)CC2)C[C@H](C(N)=O)O1
",2.1659,0.847003154152,3.479778558336611
"CC(C)NC(=O)CN1CC[NH+](CCC2C[C@H](C)C[C@@H](C)C2)CC1
",1.1739,0.779183455485,4.390180260277981
"Cc1c(C[NH+]2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)cc(C#N)n1C
",0.8617,0.904005135301,5.065191960395573
"C[C@H]1CC[C@H](NC(=O)NC[C@](C)(O)c2ccsc2)[C@H](C)C1
",3.0795,0.790421883428,3.8285073930141365
"CCn1cc[nH+]c1CN1CCc2ccc(Cl)cc2C1
",2.5338,0.8431425064110001,3.3802349575105315
"CCc1noc(C[C@H](C)[NH3+])n1
",-0.1951,0.680525597318,3.865083407216588
"CCOc1ccc(N)c(S[C@H]2CC(=O)N(C3CC3)C2=O)c1
",2.0495,0.668662283178,3.023570298778582
"O=C(CCNC(=O)c1ccc(F)cc1F)N[C@H]1c2ccccc2C[C@H]1O
",1.8592,0.766579930173,2.8535756735538977
"CC[C@@H]([NH3+])Cc1ccc(OC/C(Cl)=C/Cl)c(Br)c1
",3.7099,0.807729076173,3.857186314807662
"COCCCC(=O)Nc1cc(-c2cc3ccccc3o2)n[nH]1
",3.188,0.6749467436319999,2.510682251417526
"Cc1ccc(CC(=O)N[C@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)s1
",2.39692,0.873080214956,4.184196802386516
"Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1
",3.51532,0.6438112069609999,1.6347964214670279
"CCCc1nc(N[C@H](C)c2n[nH]c(=O)[nH]2)c2cnn(C)c2n1
",0.9003,0.654107012255,3.5001038474609536
"O=C1NC(=O)c2ccccc2/C1=C\c1cc(-c2ccccc2)cs1
",4.2257,0.541650978837,2.2605862105834245
"Cc1ccc(C)c(S(=O)(=O)NNC(=O)c2sccc2C)c1
",2.29666,0.848886807271,2.221785320837027
"COc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",2.1075,0.842991423114,1.9510547067772936
"C[NH2+][C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
",1.1447,0.7590254478820001,4.36520799101248
"C#Cc1cc(F)c(NC(=O)N2C[C@H]3[C@@H](C2)OCCN3C)c(F)c1
",1.4928,0.805111437701,3.6719564622010585
"CCC[NH2+][C@@H]1CCC[C@@H]1CCN1CCn2cnnc2C1
",0.6259,0.8453333990909999,4.483892291496106
"CCc1ccc2nc(N3CC[NH2+]CC3)c(C#N)cc2c1
",1.05228,0.896707557102,3.375971763561198
"CC(C)CC[C@@H]1CCC[C@H]1NC(=O)c1c[nH]c2ccccc2c1=O
",3.8628,0.8481015889899999,2.9853025050950706
"CCCC(=O)Nc1cccc(C[NH2+]Cc2ccc(C)cc2C)c1
",3.3056400000000004,0.795279608491,2.772178826228272
"C[C@H](CNC(=O)Nc1cnn(CC[NH+](C)C)c1)[NH+]1CCc2sccc2C1
",-0.7597,0.534951982029,5.049758503275085
"Cc1cc(S(N)(=O)=O)cc(NC(=O)C[NH+]2CCC[C@H](C)C2)c1C
",0.20414,0.749232095782,4.222458532610489
"Cn1c(=O)c2c(-c3cccc(Br)c3)n(Cc3cccnc3)cc2n(C)c1=O
",2.9115,0.5030433867790001,2.5229482290445
"Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)CC3CCCCC3)cc21
",1.9827,0.777698195173,2.533990774819639
"CC(C)c1nc(NC(=O)NC[C@H]2C[C@H]2c2ccccc2)n(C)n1
",2.8637,0.8846037086380001,3.288328965899284
"O=C(Nc1c(F)cccc1F)NC1CCN(C(=O)c2ccco2)CC1
",2.9841,0.885589404866,2.1536932730130456
"O=C(CCn1cnc2ccccc2c1=O)N(CC(F)(F)F)C1CCOCC1
",2.3565,0.795974017467,2.5283737351173734
"C[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)C[C@@H](C)CCl
",3.6303,0.740597298072,3.4501264913395566
"C[C@H](C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)n1cncn1
",1.6226,0.905097081998,2.9376806061309555
"CCC[NH2+][C@@H](CC(C)C)[C@H]1CCOC2(CCC2)C1
",2.7238,0.7709089343709999,5.015290080369269
"CCN[C@@]1(C#N)CCC[C@@H]([NH+]2CCC[C@H]3CCC[C@@H]32)C1
",1.64828,0.829584419823,5.39398118716932
"COc1ccc(-n2nnnc2CN2CCN(C(=O)c3cc(C)on3)CC2)cc1
",0.92532,0.650547700693,2.3108383138934325
"C/C(=C\c1ccccc1Cl)C(=O)N[C@H](C)CS(C)(=O)=O
",2.2926,0.8494563611939999,2.8419161086910574
"Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl
",3.96262,0.675035905705,2.7832448133152963
"CC1(C)CS(=O)(=O)N(c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)C1=O
",3.1542,0.766051239612,2.4479005593011682
"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
",3.4109,0.721845374961,4.103083391303728
"[O-]C1=NC(=S)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1
",3.8405,0.7352871787270001,3.0111749047031786
"Cc1cc(C(=O)NNC(=O)/C=C/c2ccc(Cl)cc2)c(C)o1
",3.0242400000000003,0.667381944934,2.16852133953228
"CC(C)(C#N)c1ccc(F)c(F)c1
",2.76598,0.649376426994,2.232792238696609
"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
",2.6097200000000003,0.401447701432,2.0620696142037858
"O=C(CN1CSCC1=O)NC1CCCCC1
",0.9682,0.813556046513,2.3836852646459916
"Brc1ccccc1[C@@H]1C[NH2+]CC[C@@]12CCCSC2
",3.0132,0.8298734895990001,5.057272454825
"COc1ccc(C(=O)NCC#CCOc2ccc(C)nc2)cc1OC
",2.21942,0.8189373878309999,2.302153294681519
"COc1ccc(N2C(=O)/C(=C/c3ccccc3F)N=C2c2ccccc2)cc1
",4.6688,0.5971147397469999,2.14124173269685
"O=C(Nc1ccc2[nH]ccc2c1)C(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1
",3.634,0.604737110137,2.9766077770389554
"C[C@H](NC(=O)COc1cccc(-c2nnco2)c1)c1ccccc1
",2.9928,0.746662120808,2.494774116667619
"Cc1ccc(C(=O)C(=O)N(C)[C@@H]2CCC[C@H](C)C2)cc1
",3.21482,0.616588964961,2.903925085143138
"O=C(Cc1csc(-c2cccnc2)n1)NCc1nnc2n1CCCCC2
",2.3819,0.7476579253129999,2.4726526662868373
"C[C@@](O)(CNC(=O)C(=O)Nc1ccon1)C1CC1
",-0.1097,0.66944772505,3.2188927512283847
"CC(=O)NCCc1ccc(C(=O)COc2ccc(Cl)c(Cl)c2)s1
",3.9952,0.721648474156,2.1770551575892187
"Cc1ccc(/C=C(\C#N)C2=NC(=O)C3=C4CC[C@@H](C)C[C@@H]4SC3=N2)o1
",4.0642,0.724960640027,4.433415877056087
"Oc1ccccc1N1CC[NH+](C[C@@H]2CCC[NH+]3CCCC[C@@H]23)CC1
",-0.0555,0.7470580075900001,5.409497450704142
"COc1ccc(NC(=O)CNc2cccc(NC(=O)C3CC3)c2C)cc1
",3.4027199999999995,0.698447370404,1.8483477191791489
"O=C(Nc1ccccc1C(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccccc1
",3.7011,0.584186284511,1.863534573819832
"C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccccc3OC)coc2c1
",4.17,0.374499996461,2.37607418800836
"O=Cc1ccc(OCC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2cccs2)cc1
",4.9707,0.5025456055899999,2.834744915517508
"C[C@H](C(=O)NC[C@@H](CCO)c1ccccc1)c1ccc2ccccc2c1
",4.2257,0.645116563235,2.8126970729216545
"O=C([O-])c1nsc2c1N=C(O)C[C@@H]2c1ccc(F)cc1Cl
",2.4227,0.918401804142,3.968840060051793
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)Cc1cccc(OCC#N)c1
",2.9708,0.783388415247,2.0458771764129207
"COc1cc(F)ccc1N1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
",1.2406,0.664700554471,3.5324486410940903
"CC[C@H](C)C(=O)NNC(=O)C(=O)NCc1ccc(Cl)cc1
",1.1497,0.5829053221639999,2.4686794848737956
"Cc1cnc(CC/[NH+]=C(\N)NC2CCCCCC2)s1
",0.70172,0.439931742059,3.4381496428252163
"C[C@@H](C[NH2+]Cc1ccco1)N1C[C@H]2CCCC[NH+]2C[C@H]1C
",-0.127,0.818630170891,5.793151898819241
"O=C(NCCc1cc2ccccc2o1)N[C@@H]1CCCC[C@@H]1CO
",2.8256,0.788452243357,3.0265781578095554
"COc1ccnc(NC(=O)c2cccc(OC)c2OC)c1
",2.3597,0.915051100502,1.8878110259080485
"COc1ccc(S(=O)(=O)NCC2CC[NH+](Cc3ccsc3)CC2)cc1F
",1.6692,0.750806465237,3.435490196324368
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)NCC1(c2ccccc2)CC1
",2.6552,0.680759604619,2.7036948222310637
"COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(OC)c1
",3.16392,0.73729569658,2.1302442586944292
"COc1cc(C)cc(C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)c1O
",2.52392,0.546215405369,2.676550473976276
"CCOC(=O)COc1cccc(NC(=O)N2CCCCCCC2)c1
",3.4265,0.8205883005310001,1.8675980213813224
"Cn1ccnc1CN(C1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
",3.0802,0.813527423125,2.414104895648295
"C=C(C)[C@@H](O)c1cc(Br)c2c(c1)OCO2
",2.7873,0.8353673371870001,3.2372523248077028
"O=C(CSc1nc2ccccc2o1)OCc1cc(-c2cccs2)on1
",4.3798,0.351427663903,2.481716932642339
"CSc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)ccc1C
",3.73184,0.633321199581,2.2408403002744706
"CC1(C)CCN(C(=O)Nc2cnc(-c3ccccc3)s2)C1
",4.0739,0.8747560161700001,2.4731328512014006
"C[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(-n2ccnn2)cc1
",0.8445,0.7849135728479999,4.0921235522831765
"N#Cc1csc(C(=O)N2CCSc3ncccc32)c1
",2.76728,0.80438378063,2.8860178945734685
"O=C(Nc1cc(F)ccc1F)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
",4.9455,0.465869714121,2.3803569952121126
"O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccc([N+](=O)[O-])cc1
",4.2927,0.407107911179,1.9948793298221297
"Cc1nc(CSCCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cs1
",5.09072,0.503148858833,2.9373476306152195
"O=C([O-])c1ccc(N[C@@H]2CCCS(=O)(=O)C2)c(F)c1F
",0.3174,0.888702396989,3.4265906611825923
"CN(C(=O)c1cc(F)cc(F)c1)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",2.3926,0.8548240988600001,3.242125407398337
"CN(C(=O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C1CC1
",2.3879,0.8555738413420001,2.2278424819860567
"CCC[NH2+][C@@H](Cc1ccc(F)cc1F)[C@H]1CCO[C@@H]1C
",2.2743,0.8535123088940001,4.491443091076309
"CS(=O)(=O)CCNC(=O)CCn1cnc2ccccc2c1=O
",-0.0526,0.827313778944,2.0947485778677155
"C[C@@H]1CCCC[C@H]1[NH2+]Cc1cnc(-c2ccccn2)s1
",2.8472,0.932996858984,4.075843790844217
"O=C(c1cccc(F)c1F)N1CCO[C@H](Cc2ccccc2)C1
",3.0485,0.860713868871,2.4789722145225643
"Cc1cccc(N[C@]2(C#N)CCCCC2(C)C)c1
",4.2695,0.806063435424,3.3524095738343505
"Cc1ccn(-c2ccc(NCCN3CCCS3(=O)=O)nn2)n1
",0.41812,0.875643604684,2.9501167637801635
"Cc1cc2oc(=O)cc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c2cc1Cl
",3.48272,0.35268271313500005,2.8267372519429976
"CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)s1
",2.6943,0.566716027512,3.1435888683634317
"CN(C(=O)/C=C/c1ccccc1)C1(C#N)CCC1
",2.60448,0.760015310554,2.4753720413765308
"CSc1nn(Cc2ccccc2Cl)c2nc3sc(C)cc3c(=O)n12
",3.83772,0.493690001405,2.7155337089673943
"CCC[C@@H]([NH3+])c1nc([O-])c(-c2ccc(Cl)cc2)c(=O)[nH]1
",1.247,0.8979798489299999,3.8211240411359717
"CC(C)COc1ccc(CNC(=O)c2ccc(-n3cncn3)nc2)cc1
",2.6271,0.705252156485,2.1598842586944293
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@@H]2C[C@H](C)O)cc1
",1.4035,0.7627564808509999,4.68764731341395
"CC[C@H](C)NC(=O)C[NH2+][C@H](C)c1c(C)noc1C
",0.83054,0.8021646897399999,4.187963124834523
"CNc1cc(COc2cc(C)ccc2C)ccc1[N+](=O)[O-]
",3.83234,0.648911667717,2.0333258485488805
"O=C(C[NH+]1CCCNCC1)Nc1ccc(OC(F)(F)F)cc1
",0.4019,0.769640283963,3.8271120360465622
"C[C@@]1(c2cccc(Cl)c2)NC(=O)N(Cc2cc(F)cc3cccnc23)C1=O
",3.9945,0.67090125128,2.8074116238504985
"O=C(CSc1ccc(Cl)nn1)Nc1ccc(Cl)cn1
",2.9092,0.871337705811,2.2687540717296457
"O=C(c1ccncc1)N1CC[C@@]2(CCC[NH+](Cc3ccc(F)c(F)c3)C2)C1
",2.071,0.8997462167970001,4.501742486037858
"O=C(Nc1ccccc1O)c1cc(Cl)ccc1F
",3.437,0.800404614409,1.6552671182996086
"Cc1ccc(CN2COc3ccc4c(=O)c(-c5ccccc5)coc4c3C2)cc1
",5.12052,0.472992468315,2.3592142427881946
"CCCOc1ccccc1NC(=O)c1coc(Br)c1
",4.0832,0.867867908863,2.101507917883492
"C[C@@H]1Oc2ccccc2O[C@@]1(C)O
",1.5548,0.664065348268,3.353965333466819
"CC[NH+]1CC[C@H](N(C)C(=O)c2cnc(-c3ccsc3)s2)[C@H](C)C1
",2.2568,0.920411474693,4.746944968066988
"COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)cc1
",2.8318,0.795610607136,3.449516198508816
"CN(C)C(=O)CSCc1ccncc1
",1.403,0.760815952548,2.1220154969347416
"CC(C)OCCS(=O)(=O)N(C)C1(C[NH3+])CCCCC1
",0.6178,0.76131383316,3.4368598032530238
"[NH3+]C[C@H]1CC[C@@H](C(=O)N2CCC[C@H](CO)C2)O1
",-0.9932,0.7013516111120001,4.118393877525427
"Cc1nc(CCCN(C)S(=O)(=O)c2cccs2)cs1
",2.76632,0.818530834559,2.420782470375025
"C[C@H](O)CC(C)(C)CNC(=O)N1CCC[C@H]1c1ccccc1
",3.3302,0.860540365005,3.0456319797368074
"COc1ccccc1[C@@H]1S[C@H](C)C(=O)N1c1c(C)n(C)n(-c2ccccc2)c1=O
",3.66012,0.642314225375,3.2591199921587077
"Clc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1[C@@H](c1cccs1)O2
",5.2368,0.606985476722,3.3965543246094416
"O=C(Cc1c[nH]c2cc(F)ccc12)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.219,0.8957257993600001,3.2045647543027074
"CN(CCOc1ccc(F)cc1Cl)S(=O)(=O)c1ccc(Cl)nc1
",3.227,0.712279833689,2.2046694433035032
"COC(=O)c1cncc(C(=O)NC[C@H](C)N2CCc3ccccc32)c1
",2.0492,0.8482442813150001,2.7074893016788835
"CNc1cc(C[NH+]2CCC[C@H](CO)C2)ccc1[N+](=O)[O-]
",0.4237,0.550914610429,4.4382202250032785
"COc1ccccc1NC(=O)N1CCC(CNC(=O)CN2C(=O)c3ccccc3C2=O)CC1
",2.3515,0.6578076081600001,2.1800214054635862
"CC[C@H](C)NC(=O)NNC(=O)CCSc1ccc(F)cc1
",2.4368,0.557768161073,2.5897702987785842
"O=C([O-])COCCNc1nncs1
",-1.2835,0.610092802118,3.3126725982416736
"Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2nc[nH]c2-c2cccnc2)c1
",3.75992,0.407425843223,2.7858816867644265
"COc1ccccc1C(NC(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1
",4.8606,0.526386883135,2.0113739271497426
"O=C(CN1C(=O)N[C@@]2(CCSC2)C1=O)c1ccc2c(c1)CCC2
",1.7855,0.682528437095,3.4566654952321323
"COc1cccc([C@@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nn2)c1
",2.6958,0.7403174886149999,2.892235842152424
"CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OC
",3.3439400000000004,0.513596118687,3.1186592817681897
"CNC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)C)cc23)sc2c1CCCC2
",5.0373,0.593685095528,2.521910324898336
"COc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)c4ccco4)s3)CC2)cc1
",3.56,0.637934733472,2.230797640165248
"C[C@@H]1C[C@H](NC(=O)c2cnc(Oc3ccccc3)cn2)C[NH+]1C1CC1
",1.2068,0.869544042748,4.222682378015359
"CCn1c(COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)nc2cc(S(=O)(=O)N(C)C)ccc21
",1.8037,0.602621504811,3.5347016400015665
"CCN(Cc1cccc(F)c1)C(=O)CSCC(F)(F)F
",3.4697,0.733759996028,2.3396363082119507
"O=C(Nc1ccc2ccccc2c1)/C(=C/c1ccccc1)NC(=O)c1ccco1
",4.8424,0.464016357566,2.0766663694850287
"CC(C)(CO)CCCNC(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1
",3.26648,0.733771029233,3.4670340723818907
"CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)N1CCc2ccccc2C1
",2.114,0.800724136904,3.1716492756723613
"C[C@H](OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N
",2.08078,0.879361885959,2.5894564407164555
"COc1ccc([C@@H](C[N+](=O)[O-])OC)cc1OC
",1.668,0.563862472942,2.756959619315099
"O=C(Nc1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
",4.3617,0.8014926807260001,1.7517080757422467
"Cc1nc2ccccc2nc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
",2.38942,0.631375612072,3.14713353825001
"CCN(CC)C(=O)N[C@@H](C(N)=S)C1CC1
",1.1025,0.70325682227,2.977186485581264
"CC(C)(NC(=O)N[C@H]1CCc2ccc(F)cc21)c1ccc([N+](=O)[O-])cc1
",3.9557,0.619661719946,2.8351537142291736
"CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)nc1[O-]
",3.4546,0.427767830421,2.5878838159745317
"CC[C@@H](CNC(=O)[C@H]1CCCO1)Oc1ccccc1C(F)(F)F
",3.158,0.858837270725,3.1118535775856744
"Cc1nn(-c2ccccc2)c(CN2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)c1C#N
",2.084,0.8926694206739999,4.436418814706508
"C[NH+](C)C1([C@H]([NH3+])CCC2CC2)CCCCCC1
",1.0246,0.6821958934479999,4.601349030828653
"Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
",1.58114,0.684335565877,2.3474767805254744
"Cc1csc(CNC(=O)Nc2ccc(Br)cc2)n1
",3.5357199999999995,0.885185361414,1.965336692960241
"CC(C)C[C@@H](C(=O)N(C)c1nccs1)N1C(=O)c2ccccc2C1=O
",2.8168,0.7665900573819999,2.9989375846879742
"CC[NH2+][C@@H](C=C(C)C)[C@@H]1C[NH+]2CCN1CC2
",-1.5128,0.591672569275,6.868293488418165
"COc1ccc2c(c1)=C(CC[NH2+][C@H]1CC(=O)N(c3ccccc3)C1=O)C[NH+]=2
",-2.1547,0.608321902301,4.367376961751463
"CC(C)CO[C@H](C)c1noc(CN2C[C@@H](C)OCC2(C)C)n1
",2.8025,0.7997724524590001,3.8332081714139816
"C[C@](CO)([NH2+]Cc1nnc(Cc2ccccc2)o1)C1CCCCC1
",2.0551,0.818304111282,3.604563127656629
"CSc1cccc(N2C[C@H](C(=O)NCCNC(C)=O)CC2=O)c1
",1.0137,0.609173744349,2.6490882765854997
"Cc1nn(C)c(C)c1/C=C/C(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.22574,0.823153821938,3.2625398463673867
"CN1CC[NH+](C)C[C@H]1CNC(=O)c1cnc(Oc2ccccc2)cn1
",-0.1726,0.814762353347,3.9449325888654063
"N#Cc1ccc(C(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)cn1
",2.07938,0.8697993484379999,2.9714350763267703
"CCn1ccnc1SCC(=O)N1CCO[C@@H]2CCCC[C@H]21
",2.1651,0.8024735775890001,3.262086921418536
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N[C@@H](C)CCC1CCCCC1
",4.07034,0.766304153968,3.283524250662598
"C[C@H](C[C@H]1CCC[NH2+]1)[NH2+]Cc1ccsc1
",0.3159,0.741471346557,5.700314646317855
"NC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1
",0.9709,0.828172647336,2.9259792573377794
"C[NH+]1CCc2nc(C3CCN(C(=O)[C@H]4OCCc5ccccc54)CC3)ncc2C1
",1.0674,0.840419743987,4.237290369232614
"C[C@H]1C(=O)N(CC(=O)NC(=O)NC(C)(C)C)C(=O)N1c1ccc(F)cc1
",1.6071,0.803137142075,2.7989639985101085
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1n1cc(C)cn1
",1.23182,0.910426073416,4.008401450059433
"O=C(/C=C\c1ccco1)NC(=S)N1CCCCC1
",2.1798,0.658755006979,2.351978739601384
"CCc1c(C)sc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N
",4.1206,0.808548825774,2.2714714499881072
"CCn1cc(C#N)c(=O)n(Cc2ccc(F)cc2)c1=O
",1.0889799999999998,0.85140373529,2.188782089097732
"C[C@@H]([NH2+]C[C@H]1CCCN1S(C)(=O)=O)c1cnc2ccsc2c1
",1.3447,0.902998095081,4.178807873647232
"Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)Cc1ccccc1
",4.28264,0.635625765794,2.2324496541457144
"C#CCN(C(=O)N[C@@H]1CC[C@H](SCC)C1)[C@@H]1CCS(=O)(=O)C1
",1.4925,0.775056425667,4.060240974435311
"Cc1ccc(/C=C/CC(=O)NCc2cccc(C[NH+](C)C)c2)cc1
",2.35922,0.80639732537,2.9071461524063067
"CC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1
",3.0116,0.694101092534,2.4148625742484637
"COc1ccc(-c2noc(C3CCC(C[NH3+])CC3)n2)cc1OC
",2.2695,0.915675234042,2.659704807938869
"COc1cccc([C@@H](CNC(=O)/C(C#N)=C\c2ccco2)[NH+](C)C)c1
",1.19718,0.593415113259,3.657221120282815
"CCCNC(=O)c1cccc(-c2cccs2)c1
",3.5549,0.855487574339,1.7287880889049203
"Nc1ccc(-c2cc3ccccc3s2)c(C(=O)[O-])n1
",1.909,0.7749911683759999,2.789195097370671
"Cc1ccc(C)c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1
",4.55144,0.5729865391350001,2.0347179292780466
"CC(C)c1ocnc1CS(=O)(=O)[C@H](C)C(=O)N(C)c1ccccc1
",2.7643,0.7955928829209999,3.304396466625353
"CC[C@@H]1CC[NH2+][C@@H]([C@@H]2CCc3cccnc32)C1
",1.8634,0.83231579155,4.5846213390638875
"CN(C(=O)NC1CC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",0.7559,0.8279171373549999,3.4245360114523966
"Clc1ccccc1N1CCN(CCn2cccn2)CC1
",2.3587,0.8646449404719999,1.9968753781815296
"C[C@H]([NH2+][C@H](C)C(=O)Nc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc12
",2.7277,0.466260207782,3.575447749423235
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2=O)cc1
",2.20892,0.806288830292,2.5453208078897145
"O=C(N[C@@H]1CCCOc2ccccc21)NC1(c2ccccc2F)CC1
",4.0279,0.8544257346649999,2.825836999403693
"COc1ccccc1N1CCN(C(=O)[C@@H]2C=C(c3ccc(C)cc3)N=N2)CC1
",3.5277199999999995,0.801200926798,3.022744803616209
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1
",0.3594,0.699115560174,3.6616579924405848
"N#Cc1nnc2ccccc2c1NC1CC1
",2.07578,0.8273827970919999,2.3442417863851226
"CC[NH2+][C@H](C)c1ccccc1N(CC)c1ccccc1C
",3.79732,0.8286874551010001,3.442179546631841
"O=C([O-])[C@@H]1CC[C@@H](CS(=O)(=O)c2cccc(F)c2)O1
",-0.1031,0.795500045274,3.638573343550559
"CCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
",2.6060000000000003,0.490906930779,2.18069800012829
"O=S(=O)(C[C@@H]1CCCCO1)N(Cc1ccsc1)c1cccnc1
",3.0486,0.79247537839,3.102708974777233
"CC[C@@H]1c2cccn2CCN1C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
",3.7538,0.647288550609,3.1013424764931177
"C[C@@H](CCOc1ccccc1)C(=O)N(C)C[C@H]1CC[NH+](C)C1
",1.0846,0.8288392105679999,4.178551087114804
"Fc1ccccc1C[NH2+]Cc1ccncc1
",1.4843,0.833706262449,3.0344322724023414
"CCC[C@](C)(C(=O)[O-])[C@@H]1CCO[C@]2(CCSC2)C1
",1.845,0.7878909706939999,5.270572638749991
"CCc1cccc(C)c1NC(=O)[C@H](C)S[C@H](C)C(C)=O
",3.59512,0.849687608234,2.973238693798635
"COc1ccc(-c2nnc(C[NH+]3CCC[C@@H]3c3cccc(Cl)c3)o2)cc1
",3.3186,0.734845773827,3.8998004170512095
"C[C@@H](NC(=O)Cc1noc2ccccc12)C(N)=O
",0.3603,0.832643477297,2.6234261892189656
"Cc1c(C(=O)O[C@H](C)c2cc(F)ccc2F)cnn1C(C)C
",3.96862,0.7750598068440001,2.9038384228909915
"Cc1ccoc1C(=O)N1CC=C(c2ccccc2Cl)CC1
",4.17092,0.801359723974,2.3961828512014005
"COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21
",3.82302,0.480259778824,2.296238451613005
"CC[NH2+]Cc1ncoc1-c1ccc(F)cc1F
",1.7031,0.88903496158,3.577462735686709
"O=C(Nc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1
",3.115,0.898608703956,2.4442387698557244
"Cc1ccc(C)c(OCC(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)c1C
",1.27946,0.783300756808,3.0619387357984227
"Cc1cccc(NC(=O)[C@H](C)Nc2cccc(C)c2)c1
",3.74254,0.8608890207719999,2.0988801300470588
"Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(C)c1
",4.76454,0.610222513237,2.1242552770289698
"COc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)Nc2ccccc2F)cc1OC
",2.4945,0.8079297321019999,3.3543020704707565
"Cc1cccc(C)c1N1CCN(C(=O)c2ccccc2Cl)CC1
",3.91924,0.8060669965680001,1.8255300688318223
"C#Cc1cccc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)c1
",2.496,0.841510052489,2.800986130067552
"Cc1ccc(N)c(SCCOc2ccccc2C(=O)[O-])c1
",2.1118200000000003,0.504291808942,2.5177148068728474
"CCn1cc(C(=O)N2CCC(c3nc(C)no3)CC2)cn1
",1.61422,0.865099155239,2.4473005435090918
"C[C@H]([NH2+]CCN1CCCS1(=O)=O)c1ccc(F)cn1
",-0.1194,0.846879570094,4.216398458565791
"COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccccc1Cl
",3.7671,0.560903064613,2.314566104848275
"CC[C@@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)[O-]
",1.3443,0.660656338387,3.216386658825373
"CC(C)NC(=O)c1cccc2c1NC(=O)C2
",1.3194,0.794924757357,2.2444404333902903
"COC(=O)c1ccc(C(=O)N[C@@H](C)c2cc(C)sc2C)cn1
",3.0375400000000004,0.870031969536,2.6657079665676537
"CO[C@@H]1C[C@@H]2C(=O)N([C@@H]3CCOC3)C(=O)N2C1
",-0.1732,0.648874964517,3.7735034929100433
"CCN(CC1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)COc1ncnc2ccccc12
",-0.1709,0.664908451551,4.197359088217782
"CCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
",2.5274,0.8299375107860001,2.118674204757358
"C[C@@H](NC(=O)c1ccc(OCc2cscn2)cc1)c1ccccc1
",4.2131,0.703102813224,2.3535749957884993
"CC(C)[C@@](O)(C(=O)[O-])[C@H](C)c1ccc(F)cc1
",1.0662,0.8659525771879999,3.5176159415223265
"O=C(c1cc2c(=O)[nH]c3ccccc3c2s1)N1CCC2(CC1)OCCO2
",2.7219,0.711489564016,3.0715647466178373
"COc1ccccc1NC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C
",3.85542,0.72703874751,2.0960391926072504
"Cc1cc(OCc2cnc(NN)s2)cc(C)c1Cl
",3.27794,0.656478166074,2.5533397336842216
"COC1CCN(CC[NH2+][C@H](c2ccc(F)cc2)C2CCCC2)CC1
",2.7312,0.82589201045,3.5158646661181683
"CN(Cc1nnc(C2CC2)n1C)C(=O)NCc1ccc(Cl)cc1
",2.6875,0.910768436544,2.2760919364353733
"O=C(c1cn[nH]n1)N1CCN2C(=O)NC[C@H]2C1
",-1.3457,0.6661561378090001,3.3616867642198844
"C=CCN(C(=O)[C@H](CC)c1ccccc1)c1nnc(-c2ccncc2)s1
",4.3129,0.561876550485,2.985326406536865
"COc1ccccc1C[C@@H](C)N(C)C(=O)CCc1ccco1
",3.3104,0.773821144501,2.606511043490732
"Cc1ccnc2nc(C(=O)NC[C@H]3CCCN(c4ncccn4)C3)nn12
",0.8691200000000001,0.75471719763,3.0396493620024536
"C[C@@]12C(=O)N(Cc3ccco3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
",4.0619,0.616743078198,3.996497173117113
"CCC/C(=N\NC(=O)c1ccc(NC(C)=O)cc1)c1ccccc1
",3.5792,0.614418612522,1.9192841614560836
"CCc1nnsc1N(Cc1ccc(F)cc1)c1ccc(OC)cc1
",4.5865,0.6272305428980001,2.4776715999766417
"Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2c(C)noc2C)s1
",3.64546,0.647952965326,2.5761062827500627
"O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCCCC1
",2.4534,0.667282031206,2.021883652534294
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)C1
",2.2743,0.8873119224480001,3.378890996143665
"CN(C)C(=S)CCS(=O)(=O)c1ccccc1
",1.7394,0.775900143937,2.3351323751694397
"N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
",5.56378,0.162054716252,2.75546209521079
"CC(C)c1ccc(C[C@H](C)NC(=O)N2CC[C@H](C)[C@@H](O)C2)cc1
",3.1533,0.883433182893,3.12786679393343
"Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",3.45482,0.66185987655,2.07880823106998
"CCCOc1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(F)cc3)C2=O)cc1
",2.01,0.7751687721189999,3.2813042859547448
"Cc1noc(C)c1CN(C)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1
",3.16004,0.755321574849,2.517869018781079
"CCCc1nn(-c2ccncn2)c(Cl)c1CO
",1.7605,0.907361125293,2.6875271587636327
"CCC[C@H](C)Cn1ccc([C@H](O)CCC)c1
",3.7578,0.725915274757,3.4815733595056266
"Nc1ccc(F)c([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
",4.1088,0.826207909484,3.2729234876991304
"O=S(=O)(CC1CCC1)NCc1ccccc1-n1cccn1
",2.0918,0.892254865575,2.349011312739861
"C[NH2+][C@@H](C)c1ccccc1OCCO
",0.3119,0.728220140984,3.4294499288008464
"CCOC(=O)N[C@H](OCC)c1ccccc1
",2.4678,0.7793871399339999,2.6086515462676907
"c1cncc(C[NH+]2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)c1
",-0.1339,0.664438980325,3.9094569952121137
"CN(CCC#N)C(=O)Nc1cc(Cl)ccc1F
",2.85648,0.8962368890819999,2.117496682175004
"CNc1snc(C)c1C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",3.30332,0.824070085671,2.850895072233792
"COC(=O)[C@H](C)S(=O)(=O)N1CCC[C@H]1C[C@@H](C)O
",0.113,0.741484401233,3.620617639843725
"O=C1OC(/C=C/c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(F)cc1
",3.7435,0.357273631638,2.488343110499501
"CCC(=O)[C@@H](C)c1ncnc(OC)c1[N+](=O)[O-]
",1.476,0.575605886348,3.3910896527599146
"CCCS[C@@H]1CCCC(C)(C)[C@H]1[NH3+]
",2.3188,0.7481396104100001,4.4129329158844035
"COc1ccc(/C=C(/C)C[NH2+]C2CCC(Oc3ccc(C#N)cn3)CC2)cc1
",3.3187800000000003,0.787908706522,3.295340877995997
"COc1ccccc1N1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
",1.3022,0.666980876161,2.2026314465239563
"Cc1ncc(CSCCCC(C)(C)C#N)s1
",4.0147,0.6939141890899999,2.9262848389846963
"O=C(NCCCC[NH+]1CCCC1)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
",2.0209,0.7406300523980001,3.9678531757676345
"C[C@H](O)CC[NH+](C)[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1
",1.318,0.748922340499,4.035408809370302
"COC[C@@H]([NH2+]Cc1ccc(CO)o1)c1ccc(F)c(F)c1
",1.5012,0.8220873404279999,3.803165205041228
"CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1nnc2n1CCC2
",1.991,0.761405661805,2.680865065146044
"COCCNC(=O)c1nn2cccnc2c1Cl
",0.7589,0.831928604358,2.3945079279944017
"C=C(Cl)CO[C@@H]1CC[C@@H]([NH3+])C1
",0.9185,0.692661500213,4.79237130437061
"C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc2c(c1)OCO2
",3.523,0.608541114286,2.8004526078252
"Cc1ccc(CSc2nnc(NC(=O)c3snnc3C)s2)cc1
",3.55104,0.5382721697339999,2.343832080666141
"C[C@H](NC(=O)N[C@H]1C[C@@H]1C)c1noc(-c2ccc(Cl)cc2)n1
",3.1586,0.893824605766,3.2617945683823475
"C[C@H]1C[C@@H](N2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)C(=O)O1
",1.0382,0.7202037122409999,3.6607371828237056
"C[C@H](CCCO)NC(=O)NCc1cc(F)ccc1Br
",2.5484,0.747813470826,2.5935017185858875
"CCC[C@@H]1CN(C(=O)CCOc2cccc(C(N)=O)c2)CCO1
",1.5819,0.834192072093,2.624403080579583
"CCCc1cc(NC(=O)C[C@H](C)c2ccccc2C)n(C)n1
",3.81332,0.8542103992290001,2.7636751040203653
"Cc1nc2c(s1)[C@H]([NH2+]Cc1ccn(C3CCCC3)n1)CCC2
",2.9041200000000003,0.934454833169,4.1267026411238685
"COc1cc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc(OC)c1OC
",3.8526,0.705000143238,2.1746891048482766
"CCC1=N[C@H](n2nc(C)cc2C)N=N1
",2.23034,0.708515309575,4.183976556019781
"CCN(CC)c1ncc(C[NH+](C)Cc2cc(Cl)cn2C)s1
",2.1961,0.8457180306029999,4.321797619733491
"Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n(CC(C)C)c1C
",3.65794,0.759988586566,2.294379752898857
"O=C1C[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)c2c(c3ccccc3oc2=O)O1
",2.8709,0.285521879672,3.204283500197405
"Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
",2.4262200000000003,0.6752672415700001,1.918347347007828
"Cc1ccc(/C=N/NC(=O)COc2ccccc2C#N)cc1
",2.3958,0.6794012511480001,1.9586706099340103
"CCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2cc(C)on2)C1
",2.10372,0.8467544292579999,2.2171271782724524
"Nc1cc([N+](=O)[O-])c(F)cc1F
",1.4552,0.401644308595,2.2416671197204927
"COCCCCN1CCn2c(nn(C)c2=O)C1
",-0.17600000000000002,0.691916669725,2.6743185049174802
"O=C(CN1CCCC1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",2.8208,0.7522615845209999,2.2122074853321076
"CC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc3c2ccn3C)C1=O
",1.8373,0.845755287434,2.793907203580705
"C[C@@H](Cc1ccccn1)N(C)Cc1cnc(N2CCCCC2)nc1
",2.9249,0.8097960099420001,2.818746424359926
"O=C(Nc1ccc2nc(C3CC3)oc2c1)c1nc(C2CC2)n2ccccc12
",4.4826,0.558218269379,2.5406673819563643
"c1cnc(N2CC[NH+]3CCCC[C@@H]3C2)c(C[NH2+]C2CC2)c1
",-0.4352,0.8184831700990001,5.306161883790908
"CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nc(CC(=O)[O-])cs1
",-1.202,0.7623157007800001,3.219046286493228
"Cc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C)cc1Br
",1.95194,0.881975672372,2.1870996643882137
"c1ccc2[nH]c(CCCCCCc3nc4ccccc4[nH]3)nc2c1
",4.7848,0.460336032909,2.123167419374635
"O=C(NC[C@]1(O)CCSC1)c1ccc(Cn2ccnc2)cc1
",1.5292,0.8857498007760001,3.0714410915676535
"CCc1nn(CC)c(CC(=O)[C@H]2CSCCS2)c1Br
",3.1881,0.793142932305,3.719786557259552
"C[C@H]([NH2+]C[C@@]1(O)CCOC1)c1ccc(N2CCOCC2)c(F)c1
",0.4381,0.84209077126,4.010955216571688
"O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
",4.0341,0.5211548794659999,2.658528958777288
"Fc1ccc([C@@H]2C[NH2+]C[C@@H](c3ccccc3)O2)cc1
",2.2017,0.8802359934530001,3.6439879885209727
"CC(C)(C)C(=O)c1cccc(Br)c1
",3.6779,0.666591074213,1.9112112432214958
"C[C@H](OC[C@H]1CCCO1)C(=O)N(C)Cc1nc(C(F)(F)F)cs1
",2.7044,0.786357295738,3.4465230487395186
"CCCc1noc(C([NH3+])(CC)CC)n1
",1.2793,0.783542837701,3.6356684399431503
"CC(C)NC(=O)c1cc([C@H]2CCN(Cc3ccnc4ccccc34)C2)nc2ccccc12
",4.9107,0.473276038614,2.7499605949530133
"Cc1ccc(-c2noc(CSc3nnc4ccccn34)n2)cc1F
",3.51912,0.516923421404,2.3543207160779307
"COc1ccc(-c2cc3c(c(C)n2)CNC3=O)cc1
",2.3090200000000003,0.895698652147,2.2176284307040035
"CCc1ccc(C[C@@]2([NH3+])CCC[C@H](CC)C2)nc1
",2.7674,0.8680083829459999,3.8950475705358816
"Cc1cc([C@@H](c2ccccc2Cl)N2CC[NH+](C)CC2)c(NC(=O)c2ccco2)s1
",3.47492,0.636978688183,3.7955153511060153
"Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1
",1.47172,0.716533184699,2.1311298927313547
"C[C@@H](NC(=O)CSCc1ccco1)c1ccccc1Cl
",4.0436,0.843478508135,2.502260971573955
"C[C@H]1CCC[C@@H](NC(=O)CSc2nc3ccccc3n2C)[C@@H]1C
",3.6063,0.8487566204610001,3.06368295623267
"CC(=O)N(c1nc(COc2ccc(C#N)cc2)cs1)c1cccc(C)c1C
",4.89522,0.607126902656,2.371666245238833
"COc1cccc(-c2nc3sc4ccccc4n3c2C=O)c1
",4.0371,0.517146150091,2.3675108571867565
"CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1cc(C)ccc1C(C)C
",5.62062,0.455821547073,2.811413767528748
"CN(CC1CCN(C(=O)c2ccnc(F)c2)CC1)C(=O)OC(C)(C)C
",2.9398,0.778561945155,2.378016394547684
"O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12
",2.7584,0.551169908245,2.247129125060253
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)c1ccc([N+](=O)[O-])c(F)c1
",0.3344,0.603714998004,3.5628038192747784
"Nc1c(Nc2ccc(Br)cc2)ncnc1Nc1nccs1
",3.765,0.634804002672,2.33175257377391
"CCNc1ccc(C(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1
",0.6215,0.863423261339,4.160605437204869
"C[C@@H]1CCC[C@H](NC(=O)[C@H]2N(C3CC3)C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C
",3.5324,0.594854706744,5.390165705118776
"O=C(NCCn1ncc2ccccc2c1=O)c1c[nH]nc1C1CCCCC1
",2.5973,0.7248174010439999,2.690401132237243
"O=C([O-])CCCn1c(=O)c2ccc3c(=O)[nH]c(=O)c4ccc(c1=O)c2c34
",-0.8777,0.498316145941,2.8619352586944298
"O=C(CCOC1CCOCC1)N[C@H]1CCCc2cc(OC(F)F)ccc21
",3.3673,0.785438252612,2.9658162526907117
"CCOc1cc2c(cc1C[NH2+][C@H](C)[C@@H]1CN(C)CCO1)O[C@H](C)C2
",1.1912,0.8588168797,4.383115190172626
"Oc1c(Br)cccc1C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",1.8976,0.836223476639,4.153446620413808
"Cc1ccc(O)c(C(=O)c2c[nH]c(-c3nnc4n3CCCCC4)c2)c1
",3.2446200000000003,0.707734325751,2.6759416207920275
"C[C@@H](NC(=O)c1cnn(CC(=O)NC2CCCCC2)c1)C(C)(C)C
",2.4964,0.867500980205,2.8228246860981887
"NC(=O)c1cc(Cl)ccc1NCC(=O)Nc1ccc(F)c(F)c1
",2.7677,0.778350532709,1.937021091655151
"Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)C(C)C)c1
",4.16832,0.697527611918,2.5497407737224247
"COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2CCCCC2)cc1
",3.70289,0.7048194098999999,2.222363643309814
"COC(=O)c1cncc(C(=O)NCc2nc(-c3ccccc3)no2)c1
",1.8482,0.7119947711460001,2.0953973900227965
"CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cc(C)ccc1C
",-0.37406,0.623316167193,3.496925871519922
"COc1cc(N[C@H](C)C(=O)Nc2cccc(F)c2)ccc1NC(C)=O
",3.2318,0.7391244535860001,2.3414359124471726
"Cc1cc(O[C@H](C)C(=O)NC[C@@H]2CCCO2)ccc1C(C)C
",3.18092,0.8651391686669999,2.8231560654871224
"Cc1cc(C)n2cc(CNc3ccc4c5c(cccc35)CC4)nc2n1
",4.21004,0.588101745554,2.59936546167717
"CCc1nc([C@@H](C)NC(=O)NCc2ccnn2C)cs1
",1.9994,0.889928578918,3.0683185915855216
"CC[C@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)[O-]
",1.2063,0.882274912277,3.2335811307560967
"COc1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1
",4.9196,0.426852294815,2.1049103824806696
"CC[C@@H](C)C(=O)Nc1ccc(Br)cc1C(F)(F)F
",4.4525,0.8364339536229999,2.463909658940734
"Cc1ccc(-c2ncco2)cc1NC(=O)NCc1ccccc1[N+](=O)[O-]
",3.87992,0.5173203872950001,2.282174811708984
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)C1
",1.475,0.7987123367919999,4.079116993399976
"CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1
",0.1455,0.749415958769,3.410302949629938
"Cc1ccc(CCCOC(=O)C[NH+]2CCCCC2)cc1
",1.53962,0.636859760917,3.2898677847813573
"CC[NH2+][C@H](Cc1ccncc1)C(C)(C)[NH+](C)C
",-0.5009,0.714227510634,4.683992060786672
"COc1ccc(C)cc1[C@@H](C)NC(=O)c1nc(C)n[nH]1
",1.92114,0.8975755951469999,2.930443761415692
"CN(C(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1
",2.3347,0.943605402558,1.8450635143313736
"CSCC[C@H](NC(=O)c1ccncc1)c1nnc2ccccn12
",2.3485,0.753005635099,2.8534740723662124
"CC[NH2+][C@@H]1[C@H](N2CC[C@H]([NH+](CC)CC)C2)CCC1(C)C
",0.1259,0.729994460987,5.7242640351322525
"CC(C)n1cnnc1[S@](=O)[C@@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1
",2.3716,0.866413318927,3.7111868748228174
"CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cncc(Br)c1
",3.64342,0.797821025861,2.06279629423112
"CC(C)[C@H](N[C@H](C)C(=O)NCc1cccs1)c1ccc(Cl)cc1
",4.3931,0.7439130318780001,2.843439394893366
"CCC(=O)N(C)c1ccccc1C(=O)NCCc1ccc(F)cc1
",3.1710000000000003,0.8727056898860001,1.948257603071532
"N#C[C@H](C(=O)C[C@@H]1CCc2ccccc21)c1ccc(F)cn1
",3.5170800000000004,0.8467439989200001,3.3232604791062883
"CC(C)(C)OC(=O)N1CCc2cc([N-]S(=O)(=O)CC3CCC3)ccc21
",4.1193,0.773444103248,3.341097842511484
"Cc1cc(C[NH2+]Cc2cccnc2)c(C)n1-c1ccc(Cl)cc1
",3.40614,0.7504330211049999,2.9735278848619444
"C[C@H](NC(=O)Nc1c[nH]nc1-c1ccccn1)C1CCC1
",2.7818,0.8026202214720001,3.1705451528899893
"CC[NH+]1CCC[C@@H](CNC(=O)N[C@@H](C)CCC(C)(C)C)C1
",1.8152,0.6927566018060001,4.591688628667646
"O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1N1CCCC1
",4.0472,0.673195413539,2.033382028715195
"COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NC4CCCCC4)CC3)[nH]c2c1
",4.1137,0.748002747687,2.866557067879373
"CC[C@@H](C)Nc1ncccc1C#N
",2.16368,0.767951021083,2.685146667082032
"Clc1ccc(Cl)c(-c2ocnc2C[NH2+]C2CC2)c1
",2.8742,0.930429286157,3.691129453141236
"O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl
",2.3775,0.819904088133,2.548432096911819
"O=C([O-])c1ccccc1-n1ccnn1
",-0.3692,0.667828074211,2.817263277999832
"CCNc1cc(C)ccc1C(=O)NCc1ccnc(C)n1
",2.4552400000000003,0.8843419350499999,2.156966175842861
"Cc1nc(CNc2ccc(Cl)c(Cl)c2)no1
",3.29692,0.901267269677,2.1670007830406397
"CSC[C@@H](C)OC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.3751,0.762839213812,2.8689374075318987
"CCc1noc(CC)c1CC(=O)N[C@@H](c1ccccc1C)C(C)C
",4.1638199999999985,0.797704834984,3.0407044063779085
"Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)cc12
",5.79054,0.369313260994,2.4919965357702285
"O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\Nc1ccccc1
",0.0392,0.5811991820269999,3.05752350029956
"C[C@H]1CC[C@H](C[NH3+])CN1C[C@@H]1COc2ccccc21
",1.505,0.904221490662,4.023544875573025
"O=C(C[C@@H]1CCCO1)OCc1ccc(-n2ccnc2)nc1
",1.8796,0.7904537889929999,2.862993341475597
"Cc1nn(C)c(C)c1OS(=O)(=O)c1cnn(Cc2ccccc2)c1
",2.04944,0.663798756426,2.4598915869980544
"N#Cc1cccc(CS(=O)(=O)N2CCN(C(=O)c3ccoc3)CC2)c1
",1.43908,0.831503286559,2.371861853728106
"Cc1c(F)cccc1N[C@H]1CCO[C@]2(CCOC2)C1
",2.88412,0.8845170788299999,3.864375010489283
"CCCn1c(C[C@H](O)CCSC)nc2ccccc21
",3.1028,0.8347658680239999,2.7213391939310565
"Cn1cc(Br)cc1C(=O)Nc1nc2ccccc2s1
",3.6496,0.755954356483,2.114402789678364
"Cc1nn2c(=O)c3c(cc(C)n3CC(=O)Nc3ccc(F)c(C)c3)nc2s1
",2.80876,0.5842054206289999,2.6316785772226368
"O=C1CCCC[C@H]1[C@@](O)(C(=O)c1ccccc1)c1ccccc1
",3.5164,0.8591707430040001,3.006030741047214
"C[C@@H]([NH2+][C@H](C)c1ccc(Cl)s1)c1cccc(N2CCOC2=O)c1
",3.7437,0.865636681857,3.962391687792775
"O=C(NCCC[NH2+][C@@H]1CCSc2ccc(F)cc21)c1cccs1
",2.8076,0.781279409982,3.731508285913858
"NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cc1
",1.5815,0.8821044008230001,1.9062647044425065
"C[C@@H](CC(=O)Nc1cccnc1Cl)NCc1cccc(N(C)C)[nH+]1
",2.122,0.754660376366,3.782916586734865
"O=C(NCc1csc(=O)[nH]1)c1coc(-c2ccccc2)n1
",2.0214,0.7751855456610001,2.576761401012245
"O=C(Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1)c1cccnc1
",2.4597,0.926668610575,1.9243993591739643
"CN(C)C(=O)c1ccc(F)c(NC(=O)CCc2cccc(F)c2F)c1
",3.377,0.881412322159,2.014697390022796
"COC1CCC(C(C)(C)C)CC1
",3.2377,0.577473641807,2.218426657561684
"CC1(C)C[C@H](N[C@@H]2COc3ccccc32)c2ccc(F)cc2O1
",4.1512,0.868356622277,3.3012433284597997
"CCCN(CC#N)C[C@@H](C)c1cccc(Br)c1
",3.78818,0.7241624602410001,2.9263061503049244
"O=C(OCc1ccc(Cl)cc1)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
",5.1402,0.422798364445,2.0054146898252103
"CC(C)C[C@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(=O)Nc1nccs1
",2.18,0.8425369323849999,3.5039683388741496
"CC(=O)NCc1ccc(-c2csc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)n2)cc1
",4.512,0.410666812676,2.407371516284869
"CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(S(=O)(=O)N2CCCC2)C1
",2.733,0.7790311801279999,3.039347453810013
"CC[NH2+][C@@H](C)c1ccc(N(CC)c2ccccc2)cc1O
",3.1945,0.8427566317980001,3.499871072055569
"CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)cc1
",3.07022,0.611900018307,3.2364748855482475
"O=C([O-])c1sccc1S(=O)(=O)N[C@@H]1CONC1=O
",-2.1801,0.689331763806,3.943419595812371
"COC[C@@H](O)C[NH+](C)Cc1cc(C(N)=O)cs1
",-1.131,0.6104991687160001,4.577716747238349
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",1.4901,0.858224919407,4.329811224169205
"CC(C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccc2c(c1)OCCO2
",2.2183,0.691537782682,2.9444827074885644
"CCCc1cc([O-])nc(S[C@@H]2CCCCC[C@@H]2C#N)n1
",3.06728,0.621689782777,4.025663443626759
"CCCNC(=O)[C@H](C)Oc1c(F)cc(CO)cc1F
",1.7506,0.8360992350030001,2.6496986207787163
"CC(=O)N1CCc2c(nc(-c3ccccn3)nc2N[C@@H](C)CO)C1
",1.2359,0.888147967916,3.032071847760056
"Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",3.82212,0.55389742237,2.8784543066277037
"O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1
",2.3789,0.6362497715959999,2.3980139163089795
"C[C@@H]1CCCN(c2ncnc(N)c2[N+](=O)[O-])C1
",1.2033,0.620153648776,2.858244939175627
"CC(=O)NC1CC[NH+](Cc2cc(C)c(OCc3cccc(C)c3)c(C)c2)CC1
",2.87426,0.8017848576819999,3.26094133239392
"N#CN(CCc1ccccc1)c1ccc(F)c([N+](=O)[O-])c1
",3.26408,0.359670780633,2.4912874274725887
"CCC(=O)N1CCN(C(=O)c2ccncc2Cl)CC1
",1.4294,0.832423227983,2.0209368970803947
"CN(CC(=O)NC(=O)NCc1ccco1)CC(C)(C)C[NH3+]
",-0.1947,0.6698539483739999,3.0123399767074734
"CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]CC2(O)CCC(C(C)(C)C)CC2)cc1
",2.1865,0.706208605662,3.7286466263170848
"O=c1nc(N/N=C/c2cccnc2)cc[nH]1
",0.6109,0.5909267107280001,2.855192337868792
"COc1ccc(-c2nnn(-c3ccccc3)c2N)cc1OC
",2.5337,0.7990689208220001,1.993683796747197
"Cc1nc(C[NH+]2CCC[C@H](N[C@@H](C)C(=O)NCc3ccco3)C2)no1
",-0.18718,0.662734342407,4.515984301092283
"COc1ccc(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)c(OC)c1
",-0.1626,0.7707696772939999,3.2041057971559685
"O=C(N[C@@H]1CCN(c2ccc(-c3ccccc3F)nn2)C1)c1ccc[nH]1
",2.6195,0.755455900906,2.8414125198971902
"COc1ccc(SCC(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)cc1
",3.6124,0.474399822516,2.074895741052956
"O=C(Nc1cc(F)cc(F)c1)[C@H]1CCCN1C(=O)C1CC1
",2.3043,0.931176628548,2.4149363465239433
"CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C1=S
",3.1721,0.765308745289,2.5660021096804577
"CCCc1noc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)n1
",2.79792,0.7320008915620001,2.2154082836424536
"CC[NH+]1CCC[C@H]1CNC(=O)CCCc1nc2ccccc2s1
",1.8024,0.8178521273649999,4.066374713492676
"CCOC(=N)Cc1ccc(Cl)c(Cl)c1
",3.54967,0.611982203056,2.1796287638297898
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(=O)Nc1cc(F)cc(F)c1
",2.44062,0.592503786226,2.2401125002995603
"O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc2ccccc2c1
",2.7389,0.620467687367,2.414924583763652
"Cc1nsc(NCC(C)C)c1C(=O)[O-]
",0.88292,0.81845916808,3.2938913965029486
"COC(=O)c1ccc(CSCCO)nc1
",1.0937,0.6104908008250001,2.2374737781445764
"Cc1cc(F)cc(C(=O)NC[C@H](C2CC2)[NH+](C)C)c1
",0.7870199999999999,0.823888529763,3.6645565393307535
"Cc1ccc(NC(=O)C(=O)NNC(=O)N[C@@H]2CCCC2(C)C)cc1C
",2.15104,0.489284366994,2.9515981984987167
"CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cccs2)NC(=S)N1
",3.833,0.702619187268,2.790853021407985
"C[C@]1(CNC(=O)Nc2ccc3c(c2)COC3)CCCS1
",3.124,0.88784761994,3.4210944631277727
"CC(C)CN(CC(C)C)C(=O)NCC(C)(C)N1CCOCC1
",2.4208,0.7849269974099999,2.5853564732232623
"CC[NH+](Cc1ccc(-n2cnc3ccccc32)cc1)[C@H](C)CS(C)(=O)=O
",1.8634,0.6932378498880001,3.8668372120154375
"CCCCCOc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
",3.6775,0.558321194765,1.952022390022797
"COc1ccccc1/C=N/NC(=O)c1ccc2ccccc2c1O
",3.3179,0.561886810189,1.9671197605117567
"CCNC(=O)CCNc1c(-c2cccc(OC)c2)nc2cnccn12
",2.343,0.691265879498,2.3898281592535646
"CCS[C@H]1CC[C@@H](NC(=O)N2CCC(OCCc3ccccc3)CC2)C1
",4.0939,0.7499524521809999,3.1785998097637616
"CC[C@@H](O)c1ccc(OCCc2cnn(C)c2)cc1
",2.485,0.866868273537,2.5470904759823387
"Cc1cccc(C(=O)[n+]2ccccc2NC(C)C)c1C
",3.09974,0.857615937569,2.718281669517312
"CC[C@H](OC1CCCC1)C(=O)N1C[C@H](C)NC(=O)c2ccc(F)cc21
",3.0284,0.899847112401,3.5249940723818893
"CCOc1ccc(CC(=O)Oc2cccc([N+](=O)[O-])c2)cc1
",3.1416,0.34948635003600004,1.8487856400651699
"Cc1[nH+]ccn1[C@@H]1CC[C@](C#N)(NC2CC2)C1
",1.35,0.862709338169,4.9580056268370125
"CCC[NH2+]C[C@H](Cc1ccncc1Cl)c1ccc(Cl)cc1
",3.6881,0.7523195318629999,3.5946874605822967
"COc1ccccc1CNC(=O)NCc1ccc(C(N)=O)o1
",1.3865,0.757117524928,2.0493270792711247
"Cc1ncccc1C(=O)N[C@H]1COC[C@@]1(C)C(=O)[O-]
",-0.72518,0.8109424301029999,3.686638136449967
"COC12C=CC(C=C1)c1c(F)c(F)c(F)c(F)c12
",3.3079,0.318320894346,4.320653018869061
"C[C@@](CO)(NC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O)C1CCCCC1
",1.7801,0.699689022585,3.707410982530565
"COCCOc1ccccc1NC(=O)Nc1cc(-c2ncco2)ccc1C
",4.31922,0.582341397086,2.2119454884652403
"CC1(C)CO[C@H](c2ccccc2)CN1Cc1ncc(-c2cccs2)o1
",4.7552,0.647368981397,3.1570940331233976
"Cc1oc(C(=O)O[C@H](C)c2nccs2)cc1S(=O)(=O)N(C)C
",2.21282,0.774755512022,3.1767179535298435
"CC[C@@H](C)N1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3ccc(C)cn3c2=O)SC1=S
",5.17572,0.374340938243,3.4252811773510965
"CC[C@H]1CC(=O)N(Cc2cccc(Br)c2)C1
",3.2076,0.82070323153,2.5620207770369223
"Cc1ccc(CNS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2C)cc1
",2.5322400000000003,0.721642213864,2.1651704799799933
"Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)CSCC(F)(F)F)C1
",3.51462,0.793221086014,2.8715232874967884
"Cc1cnc(C(=O)N2CCOc3c(O)cc(-c4nc(C)cnc4C)cc3C2)cn1
",2.59926,0.714385437915,2.8350714881253527
"CC(=O)c1cc(C(=O)N2CC(C)(C)Sc3ccccc32)n(C)c1
",3.7588,0.765314567064,2.7662628498969117
"C[C@H]1CC=CC[C@H]1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C
",2.9588,0.576192136571,3.3703349991598
"CNS(=O)(=O)c1ccc([C@@H](C)NC[C@]2(O)CCc3ccccc32)cc1
",2.0793,0.740126649331,3.138278907546725
"COc1ccc(CCN2C(=O)O[C@@](C)(c3cccnc3)[C@@]2(C)O)cc1OC
",2.7174,0.835720674289,3.3339461606806324
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)CC1CCCC1
",2.6222,0.7515375046799999,3.1068450141532304
"Cc1cc2c(cc1C)[C@H]([NH2+][C@H](C[C@@H]1CCOC1)c1ccccc1)CCO2
",3.85834,0.858518545784,4.135238667739625
"CC1=NC(C)=C(C(=O)N2CCCCC2)[C@H]1S(=O)(=O)NC1CC1
",1.1978,0.853618236011,3.2127718127215017
"Cc1cc([C@H](O)CC[C@@H]2CCCO2)c(F)cc1F
",3.26582,0.880748398849,3.0642617786806783
"CS(=O)(=O)NC1CCC([NH2+][C@H]2CCC[C@H](C3CC3)C2)CC1
",1.379,0.813523122332,4.302729373381689
"NC(=O)CN1CCC([NH2+]Cc2ccc(OC(F)(F)F)cc2)CC1
",0.5983,0.816281873891,3.176215253743065
"COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(OC)c1O
",2.7299,0.442107531967,2.0446443883584493
"CC(C)[C@H](C)CNC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",1.2892,0.7705055732420001,5.517119015453627
"Cc1c(Cl)cccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
",5.081919999999998,0.62369936639,1.646532355444414
"Cc1c(Br)cccc1CN1C(=O)CN(c2ccccc2)C1=O
",3.72632,0.761689068416,2.2212203795192647
"O=C(CCn1cncn1)N[C@H](c1ccccc1F)C1CCCC1
",2.855,0.884688576012,2.8207434179460047
"Cc1nc(CNC(=O)c2cccc(Oc3ccncc3)c2)c(C)s1
",3.87724,0.741321639422,2.283955880913096
"O=C([C@@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCO[C@H](c2ccc(F)cc2)C1
",3.4321,0.773537541089,2.951279666582193
"COc1ccc(CCN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4[C@H]3C)C2=O)cc1
",-0.9974,0.74733063985,4.262477670104636
"O=C([O-])Cc1ccc(S(=O)(=O)CC[NH+]2CCCC2)cc1
",-1.5686,0.7292950131139999,3.962743542644184
"CCC[NH2+]C1CCC([NH+](C)C[C@H]2CN(C)CCO2)CC1
",-0.8837,0.696172384982,5.561427816096394
"CCc1noc(CC)c1CC(=O)N(C)c1cccc2ccccc12
",4.1581,0.6810059372920001,2.5346866501438647
"O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cc2c(s1)CCCC2
",2.3893,0.828439582962,2.21957882622827
"CC(C)(C)NC(=O)C[NH+]1CCN(C(=O)CSc2nccc(C(F)(F)F)n2)CC1
",0.2293,0.53965849752,3.6452302167274415
"CCOc1cc(C)ccc1NC(=O)CCn1nc([O-])c2ccccc2c1=O
",2.20602,0.723454553009,2.466601670340045
"CC1=C(C2[NH+]=c3cc(C)c(C)cc3=[NH+]2)[C@@H](Cl)N(C)N1
",-2.66756,0.408048270189,5.300494026278195
"CCNC(=O)[C@@H](C)NC(=O)CC1([NH3+])CCC1
",-0.8181,0.600927922596,3.5436493484654923
"Cc1nn(-c2ccccc2)c(CN2CCNC(=O)C2(C)C)c1C#N
",1.7628,0.940830614091,2.7280357890646467
"COc1ccc(CN[C@H](C)C(=O)N2CCc3ccccc32)c(OC)c1OC
",2.7798,0.807346415442,2.6608154700043443
"C[C@H](C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1
",1.475,0.7853635288390001,2.6135048056273966
"COc1ccc(CNc2ncnc3c2cnn3C)cc1
",1.984,0.7884209230689999,2.0285738855771136
"O=C(Cc1ccc[nH]1)N[C@H](c1ccc(Cl)cc1)c1cccs1
",4.1779,0.695654931805,2.765242053106116
"CCOC(=O)COC(=O)c1cnn2cc(Br)cnc12
",1.2117,0.794343489182,2.4236771002734283
"O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
",1.9923,0.639679081428,2.901791384692455
"[NH3+][C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F
",0.9775,0.865999534227,3.4115561678209514
"CCc1nnsc1C(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
",2.0843,0.6996312651100001,2.3426714200278043
"COC[C@H]1N=[NH+]C(N)=C1c1ccc(F)cc1
",0.0144,0.7782514070100001,3.920276161652305
"Cc1ncsc1C(=O)Nc1ccc(Oc2ccccc2C(N)=O)cc1
",3.59502,0.7143276750040001,2.055625450694519
"CC(C)(C)Oc1cc(C(=O)N2CCC(CO)CC2)ccn1
",2.1034,0.930197137157,2.3364802252067047
"C[NH+](C)CCNc1nc2ccccc2nc1N1CCCCC1
",1.1765,0.881046555353,3.031505328340604
"CNC(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1
",1.6295,0.665358203323,2.630140773648069
"Cc1ccsc1CN1CC[C@@H]([NH+]2CCCCCC2)[C@H](O)C1
",1.45062,0.893374845511,4.490581246765322
"Cc1ccc(-c2ocnc2C(=O)N2CCC(OCc3ccc(F)cc3)CC2)cc1
",4.610519999999998,0.606079730997,2.311953383059688
"N#Cc1c(-c2ccco2)nn(-c2ccccc2Br)c1N
",3.3486800000000003,0.767136677809,2.5358048642173467
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-1.634,0.680685959879,5.6308141913675405
"Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1
",3.73274,0.8350256407629999,3.869887159328399
"Cc1c(-c2cc(C(=O)N3CCC[C@](C)(c4ccccc4)C3)no2)cnn1C
",3.57742,0.6950617330069999,3.0939950667234135
"Cc1ccc2nc(CCCl)n(C[C@@H]3CCCO3)c2c1
",3.30502,0.7885330617380001,2.73781746898933
"C[C@H]1CCCC[C@H]1OCC(=O)NCc1ncn(C)n1
",1.0266,0.8758038359710001,3.4096578603158445
"O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ncccc1C(F)(F)F
",2.5223,0.675915434541,2.3711501095122944
"Cc1ccc(NC(=O)c2cc3c(=O)[nH]c(=O)n(C[C@H]4CCCO4)c3nc2C)cc1Cl
",2.78634,0.6601895370399999,2.8844771036575505
"Cc1nc(CCN(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@@H]2O)cs1
",1.24712,0.8484490082439999,3.600395711461413
"C[C@@H](S[C@@H]1CCN(c2sccc2C#N)C1=O)c1ccc(F)cc1
",4.35858,0.791353289893,3.74772304873952
"C[C@H](C(=O)[O-])n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O
",0.7978,0.709453209812,3.5701963439324045
"CC[NH2+][C@@H](C)c1ccc(N(CC)c2ccccc2)cc1
",3.4889,0.8317961971629999,3.313577570764238
"COc1c(C)cnc(CNC(=O)N(C)[C@@H](C)c2cccc(O)c2)c1C
",3.31524,0.857751224902,2.9030613206706626
"CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@H]2CC[C@@H](C(C)=O)[C@@]12C
",4.1368,0.7077635171789999,4.399637604249664
"CC[NH+]1CCC[C@H]1CNc1ccc(N)c(OC(C)(C)C)n1
",1.3202,0.774543205046,4.587003819274778
"Cc1cc(C)c(C[NH2+]Cc2cn3cccc(C)c3n2)cc1C
",2.83158,0.7831308929180001,3.2717995358468066
"Cc1ccc([C@@H](C)NC(=O)C[C@@H](O)c2ccccc2)cc1
",3.29592,0.869003136539,2.4627092951548306
"O=C(CCCn1ccnn1)Nc1nc(-c2cc(F)ccc2F)cs1
",3.0987,0.73281965329,2.4358522019833297
"CC(=O)N(C)c1ccccc1NC(=O)C(=O)N[C@@H]1CC=CCC1
",1.8327,0.6640968538759999,2.9948613535085773
"COc1ccc([C@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)NCc2cccnc2)c(OC)c1
",2.9387,0.714026989963,3.1592879740821083
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@H](C)c1c(C)nn(C)c1C
",0.48454,0.844732706628,4.33062688177058
"Cc1n[nH]cc1C[NH+]1CCC([C@H](O)C(F)(F)F)CC1
",0.43622,0.766999539838,5.1050289375208
"CN(C)c1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-]
",-0.4349,0.598733864671,2.466065901599279
"CCc1noc(CC)c1CNC(=O)N(C)[C@H](C)Cc1ccc(Cl)cc1
",4.2254,0.768511207129,3.0814185211428238
"COc1cc(OC)cc(-c2nnc(S[C@H]3CCCc4ccccc43)o2)c1
",4.9235,0.6095208008349999,2.8560256777919264
"Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3cc[nH]n3)C2)nc1
",0.54672,0.786648746056,4.571237882952444
"Cc1ccc(OC2CCN(c3cncc(C(N)=O)n3)CC2)cc1
",1.93172,0.938091688708,2.2686159967500568
"CC1(C)C(CNC(=O)[C@]2(C)CCC[NH2+]2)C1(C)C
",0.9007,0.76649019715,4.649890981431244
"CC[C@H](C)NC(=O)c1cc2ccc(OC(=O)c3ccccc3F)cc2oc1=O
",3.6796,0.401434066466,2.6090857635110165
"COc1ccc([C@@H]2C[C@H](C)N(C(=O)CC3(O)CCCC3)C2)cc1
",3.0948,0.916591031972,3.2051370132365617
"CC1CC[NH+]([C@H](CNC(=O)[C@H]2CCC[NH+](C)C2)c2cccs2)CC1
",0.1449,0.7119958599289999,5.448896470912347
"CN1CCN(c2cccc(Cl)c2C(N)=S)C(C)(C)C1=O
",2.0312,0.853254695413,2.801853966654136
"C[C@@H](O)c1cc(F)ccc1OCc1c[nH+]cn1C
",1.6106,0.904911657329,3.8633188046035807
"CN(CC(=O)NCC(F)(F)F)C(=O)[C@](C)(N)C(F)(F)F
",0.403,0.754354315976,3.31961321481943
"Clc1nc([C@@H]2CSCCO2)n[n-]1
",0.8917,0.69064707728,5.2124107861733515
"C[NH2+]Cc1cc(C)n(-c2ccc(OC)cc2)c1C
",1.79594,0.8807291257100001,2.8483957336842227
"c1ccc(C[N+]23CCC(CC2)C[C@H]3Cc2cccc3ccccc23)cc1
",5.5816,0.52906560941,3.8555880254978168
"CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1F)C(c1ccc(Cl)cc1)=N2
",3.4471,0.703949828415,3.8405979586185577
"O=S(=O)(NCCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
",2.5496,0.773289414289,1.8635358515612597
"C[N+]1=C(C(N)=O)C[C@@H](S(=O)(=O)[N-]c2ccc3oc(=O)[nH]c3c2)C1
",-0.203,0.767058113882,4.746383503233852
"Cc1ccccc1-c1c([O-])[nH]c(-c2cc(Cl)cs2)nc1=O
",3.20082,0.777001399701,3.0433265409015298
"CCCn1c(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O
",3.58348,0.5352642591610001,2.563645519346206
"CC[C@H](C)[C@H](NC(=O)C1CCC(C[NH3+])CC1)C(=O)OC
",0.7386,0.718047966141,3.4463170198750728
"CC(C)CC[C@H](C)NC(=O)N(C)C[C@@H](C)O
",1.8333,0.7361331050409999,3.0709321263485405
"C[NH2+][C@H](Cc1nccn1C)CC(F)(F)F
",0.4768,0.8057163328300001,4.264393112800199
"Cc1ccc(C(=O)N2CCCc3cc(C(=O)NC4CCCC4)ccc32)cc1
",4.26042,0.850808887394,1.9836703405362464
"Cc1ccc(C)c(-c2nn(C[C@@H](O)COCc3ccccc3F)c(=O)c3ccccc23)c1
",4.39714,0.450259744445,2.7753297330109845
"COc1cc(NCc2cnc(-c3cccnc3)s2)cc(OC)c1
",3.8344,0.722110418595,2.2591969486339942
"C[C@H](Oc1ccccc1Cl)C(=O)NN
",1.0972,0.455909785412,2.302740741631739
"CC(C)[C@@H](C)N(CC(F)(F)F)C(=O)Cc1ccc(F)cc1F
",3.9427,0.7261665461200001,2.8928288572559118
"C[C@@H]1C=C2c3ccccc3[C@H](C)C[C@@H]2c2c1c(=O)c2=O
",3.0741,0.677006072608,4.027255728438947
"C[C@H]1CCCN(C(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)C1
",4.4505,0.426901766394,2.9372501719639583
"Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(Br)n2)nc1
",2.25822,0.847839803512,2.3035508477289994
"O=S1(=O)CCC(C[NH2+][C@H]2CCc3c2ccc(Cl)c3Cl)CC1
",2.3689,0.911598351486,4.066967291090772
"CN[C@]1(C(N)=O)CC[C@H]([NH+]2CCN(CC[NH+](C)C)CC2)C1
",-3.6726,0.410745898429,5.785758461184592
"CCO[C@H]1C[C@@H]([O-])C12CC[NH+](Cc1nnc(C3CC3)o1)CC2
",-0.3502,0.833660513256,5.626576736838835
"COC1CC[NH+](C[C@@H]([NH3+])c2ccc(C)cc2C)CC1
",0.28014,0.8247755016509999,4.611844612411946
"O=C(CCc1nc(-c2nc[nH]n2)no1)N1CCO[C@H](c2ccccc2F)C1
",1.5265,0.7297717742669999,3.4183612625529016
"COC(=O)[C@H](NC(=O)c1cc(F)ccc1Br)C(C)C
",2.5156,0.861102418317,2.392329245213107
"COc1ccc(C)cc1[C@H](C)[NH2+][C@H](c1cccc(F)c1)c1ccccn1
",3.95172,0.705262356055,3.5638790853956674
"C[NH+](Cc1cccc(NCc2cccs2)c1)Cc1cscn1
",3.0316,0.689495177341,3.746003706212624
"Cc1csc(NC(=O)c2cnc3sccn3c2=O)n1
",1.77322,0.7864298835179999,2.473405353780928
"O=C(NCC1CCN(C(=O)c2ccco2)CC1)c1cnc2sccn2c1=O
",1.6312,0.7413815203440001,2.525081583139796
"CN(Cc1cccc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)c1)C1CC[NH+](C)CC1
",2.1217,0.723811277911,3.614246451032418
"CCc1cc([C@@H](c2ccc(Cl)cc2)N2CCOCC2)c(NC(=O)c2ccco2)s1
",5.2308,0.559902482782,2.920040519913112
"CCN(C(=O)Cc1c(F)cccc1F)[C@@H](C)c1cccnc1
",3.512,0.827327258243,2.7083472351679063
"CCn1cnc(S(=O)(=O)NC[C@H]2CC[C@@H](C(=O)[O-])O2)c1
",-1.5212,0.722927744482,4.019373756471809
"COC(=O)c1cc(C(=O)Nc2cccc3cnccc23)cc([N+](=O)[O-])c1
",3.1819,0.432484952231,2.1083633145426908
"Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)cc(N2CCCC2)c1
",3.40984,0.79564967074,2.3162782345122963
"CCc1nn(C)c(N2CCC[C@@H](CC)C2)c1[N+](=O)[O-]
",2.5171,0.619315470448,3.0700171032012724
"CCOC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1
",3.0531,0.8675138603899999,2.32129975450804
"CC[C@@H]1CCN(C(=O)c2c(C)cc(C)cc2C)C1
",3.48396,0.7635748927,2.4496795644151987
"CON(C)c1nc(-c2ccncc2)nc2c1CCC2
",2.0249,0.79019046312,2.697619572895148
"CCc1c(C(=O)[O-])nnn1C[C@H]1C[C@H]2CC[C@@H]1C2
",0.6402,0.797935050019,4.804087196537496
"COc1ccc(/C=C/C(=O)Nc2nnc(C(F)(F)F)s2)cc1F
",3.3565,0.667654110375,2.4076606520947124
"CCCN(CC#N)Cc1nnc(-c2ccccc2F)o1
",2.61128,0.755201488793,2.434370856120184
"C#CCn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2c(C)cc(C)cc21
",2.05174,0.737358009851,3.3403491990775454
"Cc1cccnc1NC(=O)Cn1c(C2CCCCC2)nc2ccccc21
",4.42612,0.726215756293,2.167622606872566
"COc1ccccc1C(=O)NCCc1nc2cc(NC(=O)[C@@H]3CCCO3)ccc2n1C
",2.6719,0.608129598563,2.709404527330744
"CC[C@@H](NC(=O)N(C)[C@@H](C)C1CC1)c1ccc(Br)cc1
",4.3401,0.814742126717,3.0048708660289196
"CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",2.7989,0.923806939597,2.348061415699167
"Oc1ccccc1C[NH+](Cc1cscn1)C1CCCCC1
",2.7665,0.886058650907,3.9912851528899886
"CCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1
",4.0194800000000015,0.459933758459,2.917233692505098
"Cc1cc(C)nc(SCc2nc(C(c3ccccc3)c3ccccc3)no2)n1
",4.94894,0.329337404478,2.3812801525425886
"COc1ccc(C(C)=O)c(OCC(=O)N(C)CC(F)(F)F)c1
",2.2973,0.7563740923989999,2.2171848956482947
"CC(=O)CCc1ccc(OCC(=O)Nc2ccn(C)n2)cc1
",1.9592,0.852859833343,2.0494119427946966
"COCc1noc(C[NH+]2CC[C@@]3(CCCN(C4CCCC4)C3=O)C2)n1
",0.556,0.8570104054909999,4.837390269900676
"COCc1cccc(N[C@H]2CCN(c3ccccc3)C2=O)c1
",3.0504,0.911205679897,2.4624223415676543
"Cc1ccc(NC(=O)C(=O)N(C)CCC(C)(C)O)c(C)c1
",1.86134,0.837662034368,2.336557746306294
"C[C@H]1CCCCN1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
",3.5853,0.874048478514,2.784498088648437
"CCN(C(=O)CNc1cccc(C(N)=O)c1C)c1ccccc1
",2.55892,0.858836856626,2.0271337633584494
"CC(C)C(=O)Nc1ccc(NC(=O)N(C)Cc2cccs2)cc1
",4.0065,0.8386671133849999,1.9710005902815249
"CCCCCC[N+]1=c2ccccc2=C(O)C(=C2NC(=O)c3ccccc3N2)C1=O
",2.0315,0.416572729641,3.0909765063219665
"CCCC(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2nc(C)cs2)C1
",2.66742,0.902431695213,2.9989522823849772
"C[NH+](CCc1ccccn1)CC[C@H]1CCC[C@]1(N)C#N
",0.55008,0.810699363519,4.903060398768616
"CC(=O)N[C@@H](CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
",3.3389,0.8477260362569999,3.857539697715104
"Cc1cc(N2CCN(Cc3ccc(Cl)nc3)CC2)ncc1[N+](=O)[O-]
",2.66882,0.478722730941,2.344625790415357
"CC(C)(O)CNC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.9399,0.538291849095,4.587510846904809
"CS[C@H]1CC[C@H](NC(=O)CCc2ccncc2)C1
",2.4145,0.8878628524,3.083170299390736
"CCCOc1ccc(NC(=O)N[C@@](C)(CO)C2CC2)c(C)c1
",3.06632,0.716237028017,2.891596428106116
"CN(C)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc3c(c1)OCO3)C(=O)CS2
",2.1945,0.8292987176729999,2.384271112890831
"CC(C)c1ccccc1OCC(=O)Nc1nc2c(F)cccc2s1
",4.5763,0.7046266556749999,2.0383244329492936
"O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21)Nc1cccc(Cl)c1
",4.4046,0.403766086161,2.275539373157315
"CC[C@@H]1CO[C@](C)(CCC(C)C)N1Cc1nnc(-c2ccccc2)o1
",4.4998,0.708375453735,3.606227144661722
"C[C@@H]1CC[C@@H](C(C)(C)CCSc2ccccc2)[C@H]([NH3+])C1
",4.2417,0.775051722149,3.9765466625048798
"C[C@H]([NH2+]CCC(=O)Nc1ccc(Br)cc1)c1cccnc1
",2.4973,0.841010077511,3.2719313067361435
"ClCC/C=C/[C@@H]1CCCc2cccnc21
",3.6866,0.54520976298,3.4434666093036954
"COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(F)c(F)c3)sc2c1
",4.55132,0.498910826549,3.1988676013951065
"O=C(Cc1noc2ccccc12)NCc1ccc([N+]2=CCCC2)cc1
",3.1953,0.718312193542,2.885017972143378
"COc1ccc(NCc2noc(-c3ccoc3)n2)cc1OC(F)F
",3.5517,0.688835971441,2.570356549809416
"c1ccc(SCC[NH2+][C@@H]2CCCC[C@H]2[C@@H]2CCC[NH2+]2)cc1
",1.6267,0.612892541227,5.006271740292865
"O=C(NNC(=S)NCc1cccs1)c1ccccc1O
",1.7628,0.517416293902,2.1117238925574298
"C[C@@H]([NH2+]C(c1cccs1)c1cccs1)c1nc2ccccc2n1C
",4.1103,0.553227614597,3.5735180727115736
"C[C@@H](C(=O)N1CCOC[C@H]1C1CC1)c1ccsc1
",2.489,0.839248960771,3.4802385207621263
"CC(C)CO[C@@H]1CC[NH+](Cc2ccc(N3CCCC3)nc2)C1
",1.5116,0.8721625175200001,4.1927922098755195
"COC(=O)[C@@]1(N)CC[C@H](n2cc(C)cn2)C1
",0.7870199999999999,0.764681693192,3.7374943385266057
"CC(C)C(=O)N1CC[C@@H]([NH2+][C@H](C)c2nc3ccccc3n2C)C1
",1.4546,0.937726655276,3.8998122314318273
"Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@@H](C)NC(=O)CSc1nnc(C)o1
",3.31714,0.58124470815,3.2407121880853174
"COC[C@@H](C)CC(=O)N1CCC[C@H](C[NH3+])C1
",0.1395,0.747822155071,3.7389009818832486
"NC(=S)c1ccc(C(=O)NCCCS(=O)(=O)c2ccccc2)cc1
",1.9146,0.583580161723,1.9167400370554617
"N#Cc1ccnc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1
",1.19608,0.828953879585,2.344124442786006
"CCCN(C(=O)NCC(=O)[O-])C(C)C
",-0.4337,0.680341790138,2.9442921241536766
"CN(CC(=O)c1nccs1)C(=O)C[NH3+]
",-0.9739,0.6874231787980001,3.549155484477563
"CCOc1ccccc1/C=N/N=C(/c1cccc([N+](=O)[O-])c1)C12CN3CN(C[NH+](C3)C1)C2
",1.2053,0.406161828967,4.841386711178812
"CC[C@H](C)C(=O)NCC(=O)N1CCCc2cc(C(C)C)ccc21
",3.2515,0.891624407045,2.6666824043327537
"O=C(C1CCCCC1)[C@@H]1CCCc2cccnc21
",3.6509,0.7722495698749999,2.9032674083771663
"Cc1ccc(C)c(CC(=O)Nc2cnn(C(C)(C)C)c2)c1
",3.43614,0.919187493017,2.271893822861321
"Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O
",2.3777,0.684491193144,2.998896204676472
"C[C@@H](CNC(=O)[C@H](C)NC(=O)C(C)(C)C)Nc1ccccc1
",2.154,0.756631585467,2.8323707789759105
"CC(C)[C@@](C)(O)CNC(=O)C[C@H](C)S(=O)(=O)c1ccc(F)cc1
",1.9012,0.744022282136,3.266227664124136
"CCC(CC)[NH+](CC)C[C@@H](C)C#N
",1.23948,0.666944019519,5.212762392290348
"C[C@@H](CNC(=O)c1ccc(F)cc1)[NH+]1CCCC1
",0.6227,0.822972764647,3.780383655282314
"CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1Br
",2.64652,0.698521680339,2.4229378318255232
"CC(=C/c1ccccc1)/C=N/N1CCN(Cc2ccc(C)cc2)CC1
",4.2019199999999985,0.73350654376,2.2581393289058305
"COc1ccc(OC)c(NC(=O)C2CN(C(C)=O)C2)c1
",1.1206,0.907497179746,1.8723183594940025
"CC[C@H](C)NC(=O)c1sc2nc(-c3ccccc3)cn2c1C
",3.89952,0.767701894068,2.700064145227703
"C[C@H]1CCC[C@@H](N(C)C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)C1
",4.2746,0.804205948848,2.9200224718085486
"O=C(NCCn1ncc2c(N3CCCCC3)ncnc21)c1cnccn1
",1.0366,0.741758635922,2.467085433519605
"O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCc2ccccc21)c1ccc(Cl)cc1
",5.058,0.597292235625,2.8157309498113965
"COc1cc(N)ccc1NC(=O)[C@H](C)[NH+](C)CC(C)C
",0.7751,0.6855853885330001,3.871684267093263
"CN(C)c1ccc([C@H]([NH3+])CO)cc1
",0.0279,0.7103285941159999,3.3745586451040097
"CC[C@H]1CCCC[C@H]1NC(=O)Nc1cccnc1C
",3.48032,0.855625455773,2.912798885956871
"COCc1ccccc1/C([O-])=N/S(=O)(=O)c1ccc2c(c1)CCC2
",1.8175,0.616309988324,2.705937102632552
"O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",4.7035,0.542406627257,2.7767895923453314
"N#C[C@H](C(=O)[C@@H]1CCC(=O)N1C(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)ccc2s1
",4.97618,0.459939276905,3.546986620403029
"Cc1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)o1
",2.12002,0.88603269891,2.7545187952008323
"CC(C)[C@@H](NC(=O)CS(=O)(=O)c1cccc(F)c1)c1ccccc1
",3.1129,0.8602449550839999,2.4861281826016857
"CC[C@H](CCO)C[NH2+]C[C@H]1CCC[NH+](C)C1
",-1.1169,0.536587852309,5.939588463340896
"CCC([NH3+])(CC)c1nc2cc(F)c(F)cc2[nH]1
",2.0983,0.851133820016,3.3909154112719935
"CN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
",1.0793,0.8428720861750001,2.1247364881538093
"COC(=O)C[C@H](C)NC(=O)Nc1nn(-c2ccccc2Cl)cc1C
",2.90722,0.804970992764,2.8858477630212636
"C[C@@H]1SCCC[C@@H]1Nc1cccc2c([O-])n[nH]c(=O)c12
",1.6927,0.886507727691,4.091464253343359
"Cc1n[nH]cc1C(=O)N1CCC[C@@H](n2nnc3cc(F)ccc32)C1
",2.0792200000000003,0.784266431277,3.3035940688893106
"Cc1ccc(CN[C@@H]2CC[C@H]([NH+](C)C)C2)c(Br)c1
",1.91272,0.873416911947,4.048391009449909
"CC[C@@H](C)Oc1ccc(NC2CCOCC2)cc1
",3.4548,0.8481265421430001,2.476875301645
"O=C(CCc1ccccc1)NNC(=S)Nc1ccccc1
",2.637,0.597936189396,1.6725689672165327
"C[C@@H](Cc1nc2ccccc2s1)[NH2+]CCc1cccc([N+](=O)[O-])c1
",2.9416,0.525038700441,3.4234375471501783
"Cc1c(C(=O)NCc2ccc(C(=O)Nc3ccccc3)cc2)nc2cccc(Cl)n12
",4.47842,0.448715120689,2.262763657067349
"CCCC(CCC)c1ccccn1
",3.7654,0.647240460607,2.1914372552063317
"O=C(c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)N1CCC1
",2.6111,0.833117239108,2.0299555476368383
"CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(C#N)cn1C
",2.58898,0.837450758563,3.08882407957704
"Cc1cc(C)n(Cc2cccc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)c2)n1
",3.09154,0.90750257071,3.494452069658543
"N#C/C(=C\Nc1ccccc1Cl)S(=O)(=O)c1ccccn1
",2.98578,0.867052031722,2.5342809085677622
"Cn1c(SCc2ccccc2)nc(=O)c2c1NC(=O)C[C@H]2c1cccc(O)c1
",3.2523,0.516571692157,2.935427538658944
"Cc1cc2cc(C[NH2+][C@@H]3CCCC[C@H]3C)c(=O)[nH]c2cc1C
",2.78704,0.89393063526,3.9488790895281247
"CCOc1cc(C(F)(F)F)nc([C@@H](C)C[NH3+])n1
",1.2395,0.8844258110879999,3.772418883529145
"COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccccc3O)CC4=O)CC2)cc1
",3.4301,0.665298186424,2.848761091230928
"Cc1nnc([C@@H](C)O/N=C(\c2ccccc2)c2ccco2)o1
",3.50122,0.520020307962,3.1623865242599614
"CNC(=O)[C@@H](C)NC(=O)Nc1ccc(OCc2cccnc2)cc1
",1.9166,0.759668123279,2.3795168703844904
"CCN(C(=O)Nc1cccnc1-n1cccn1)[C@H](C)c1cccc(OC)c1
",3.8909,0.695711705116,2.830851610179957
"[NH3+][C@@H]1CCCN(Cc2ccccn2)C1
",0.2879,0.7487558596899999,3.2843123620523973
"CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nnnn32)c1
",3.3981,0.59175814989,3.0379333086617737
"C[C@H](NC(=O)c1cn(Cc2cccs2)nn1)c1nc2ccccc2n1C
",2.7656,0.585773282531,2.8844451757676346
"Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCC(C)CC3)CC2=O)c1
",4.12372,0.601760636377,2.800969495589543
"NC(=O)C1CCN(c2nccc(N3CC[C@@H](O)C3)n2)CC1
",-0.2507,0.8241239430130001,2.8159497682746046
"Cc1nc(C[C@@H]([NH3+])[C@H]2COCCO2)sc1C
",0.32834,0.850951470199,4.237153289575557
"CCCC(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1
",3.3818,0.850271979723,2.6223806061309554
"C=CC[NH+]1C[C@@H](C(=O)[O-])C2(CC[NH+](C)CC2)C1
",-3.2681,0.522404564381,7.167188607740004
"COc1ccc(CNC(=O)C2CCN([C@@H]3[NH+]=c4ccc(Br)cc4=[NH+]3)CC2)cc1
",-1.8163,0.5397150511300001,3.7866986497700568
"Cc1cnc(CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)cn1
",1.73632,0.6155599424539999,3.273044362943057
"C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1cccc(Cl)c1
",4.4822,0.450275959618,2.7443054834599434
"C[C@@H]1CC[NH+](CCn2nc3ccccn3c2=O)[C@H]2CCCC[C@@H]21
",0.9795,0.930645784606,4.744258975303613
"Cc1nc([C@@H]2CCCN2C(=O)CCc2ccc(N(C)C)cc2)ncc1C(=O)N1CCCCC1
",3.77342,0.651498208806,2.9515176024058576
"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(-c2ccccc2)s1
",4.97244,0.470649005232,2.2093802134582017
"COc1ccc(Cl)cc1C(=O)[C@@H]1CCC[NH+](Cc2cccc3nonc23)C1
",2.5626,0.680878315528,4.096564267189507
"Cc1cc(C)n(Cc2cccc(NC(=O)c3cccc(OCc4nsnc4C)c3)c2)n1
",4.53946,0.4424086970180001,2.4329922083560707
"C[NH+](C)C(C)(C)CNC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-1.0925,0.5933665518760001,4.398206566527526
"CCOc1nnc(C[NH+](C(C)C)[C@@H]2CCCC[C@@H]2O)s1
",1.0336,0.835171886716,4.7568367723949905
"COc1ccc(OC)c([C@@H]2C[C@H](C(=O)N3CCC4(CC3)OCCO4)N(C)S(=O)(=O)N2)c1
",0.6489,0.7233120699429999,4.158015514478423
"C[C@H]1CCC[C@@H]1Nc1ccc(C(=O)N(C)C)nn1
",1.7789,0.8919105715569999,3.1186993171422164
"C[C@@H](C[NH+]1CCNC(=O)[C@H](Cc2cccc(-c3cccnc3)c2)C1)c1ccccc1
",2.7257,0.6651285775399999,4.047286118632853
"CCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1F
",4.1466,0.856869374931,1.7928479473506904
"COC(=O)Nc1ccc(C[NH2+][C@@H](c2ccccc2)C(C)C)cc1
",3.3256,0.843804391268,3.214694441526328
"FC(F)(F)c1ccnc(NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)n1
",3.6342,0.827818422393,2.833762913813372
"Cc1cc(NC(=O)CCCSc2ccc(F)cc2)n(-c2ccccc2)n1
",4.83082,0.45824475862,2.061611643309813
"Cc1nc(N2CCN(C3CC3)C(=O)C2)c2cc[nH]c2n1
",1.07732,0.899156736363,2.680125511990628
"O=C(Cn1nc(N2CCOCC2)ccc1=O)N1CCN(c2ccccc2)CC1
",0.4287,0.7788181131849999,2.1854431919422126
"Cc1cccnc1[C@H](NC(=O)c1noc2c1CCCC2)C(C)C
",3.38392,0.920931255958,3.086581305431654
"CN1C(=O)C(C)(C)Oc2ccc([C@@H](O)c3ccco3)cc21
",2.4951,0.920453499122,3.090492579945692
"CC[C@@H](C)[NH+](CC)CCCC[NH3+]
",-0.2882,0.514651358408,6.030289260250447
"CC(=O)N[C@@H]1CC(C)(C)Cc2nc(N(C)Cc3ccccc3)ncc21
",3.2626,0.914193614494,3.0064241972058925
"CCC[NH2+]C/C=C/c1cccc(F)c1
",1.8123,0.693221219887,3.4635394318459847
"C[C@H](SC1=NCCS1)C(=O)Nc1ccccc1[N+](=O)[O-]
",2.7578,0.678682932726,2.8966163937833236
"COCC(=O)N1CCN([C@H](C)C(=O)Nc2cccc(Cl)c2)CC1
",1.4576,0.8907050830230001,2.3218106323547314
"Nc1nnnn1/N=C/c1cc(Cl)ccc1O
",0.4965,0.7568430996850001,2.7844438599637176
"O=C(CCNC(=O)c1cc2cccc(Cl)c2o1)NCc1ccccc1
",3.5225,0.6930753397399999,1.973074313099719
"Cn1nc(C(C)(C)C)cc1C(=O)N1CSC[C@H]1C(=O)Nc1cccc(F)c1
",3.0105,0.8656427941789999,2.97648163150998
"C#CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C(=O)OC)ccc21
",3.0458,0.429508624353,2.621484156091085
"CCOc1ccccc1-c1noc(CN2CCN(c3ncccn3)CC2)n1
",2.2475,0.658610058434,2.2150661541457133
"CCOc1cc(C(=O)OCc2nnc(-c3ccccc3)n2C)ccn1
",2.6328,0.640850897596,2.2184108515612597
"Cc1cc(C(=O)N2CCC(CNC(=O)Nc3ccccc3C(F)(F)F)CC2)no1
",3.67572,0.783310909076,2.3446221864784924
"O=C(c1ccoc1)N1CCC[C@H]1c1ccc(Cl)cc1
",3.9103,0.8048930276549999,2.498052434024297
"COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C(/C)NCc2ccccc2OC)cc1
",4.5185,0.538779420843,2.2633555551049667
"O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2)c1ccccc1Cl
",5.3948,0.600474534262,1.9339111689386144
"CC(C)c1cccc(C(C)C)c1OCC[C@H]1CCCC1=O
",5.0715,0.700524870466,2.8743039857812374
"CSC[C@H](C)NC(=O)Nc1ccc(C)c(F)c1
",3.00712,0.860004791515,2.5706535992482085
"O=C(NCc1ccccc1Cl)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
",3.6627,0.820636268123,2.4672587255881098
"CC(C)C[C@@H](CNC(=O)N(C)CCC#N)C(=O)[O-]
",-0.04632,0.7091614083409999,3.48501047727134
"COC(=O)c1cc(S(N)(=O)=O)ccc1NCc1cccc2ccccc12
",2.8859,0.667677029071,1.9877538308756717
"OCC#Cc1ccc(Cl)cc1Cl
",2.3372,0.639116149162,2.210591911058186
"Nc1c(Nc2cc[nH+]cc2)ncnc1Nc1ccccc1Br
",3.1226,0.658040052088,3.2270909052636805
"Cc1cc(C)n([C@H]2CCC[C@@]([NH3+])(CO)C2)n1
",0.58804,0.786414021776,4.259066366498634
"COc1ccc(OC)c(-c2cc(C(=O)NC[C@]3(O)CCOc4ccccc43)n(C)n2)c1
",2.5044,0.631943559406,3.090991215081196
"CCC[NH2+]C[C@](C)(CC)C[NH+]1C[C@@H](C)[C@@H](C)C1
",0.5468,0.620379486532,6.243837758412838
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)OCc1cnn(-c2ccccc2)n1
",2.539,0.67140175926,3.2369485951888617
"COc1ccc(/C=C(/C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
",3.80248,0.367386690578,2.1104164535679466
"CSc1ccccc1NC(=O)[C@@H](C)Sc1nnc(Nc2ccccc2)s1
",5.1229,0.51354392521,2.5918279449984034
"CCn1cc(Br)c(CN(C)S(=O)(=O)c2cnn(CC)c2C)n1
",2.0110200000000003,0.7603916035320001,2.8514584288947113
"CC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O
",2.169,0.623003160311,2.3609658111116083
"CCc1noc(CC)c1CC(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1
",4.2381,0.8102561940809999,2.9363653930688525
"C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1
",1.0717,0.764500829619,3.009409506141819
"COc1ccc(N2CN=C3S[C@H](CC(=O)Nc4ccc(C)c(C)c4)C(=O)N3C2)cc1Cl
",4.02924,0.7054715866410001,3.124521893885152
"O=C(CCC1CC1)C1([NH+]2CCCCC2)CCCC1
",2.1273,0.795852165998,4.093614538417952
"O=C(NCc1c(F)cccc1F)[C@H]1CCCN(C(=O)NCc2cccs2)C1
",3.2643,0.805659120236,2.696139322467671
"N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccco1
",3.02698,0.746702337929,3.3073987511635567
"Cc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccco3)C2)cc1
",5.13612,0.630566435238,2.6895839773870684
"CCCCN1C(=O)[C@@]2(NC(=O)c3ccccc3N2)c2ccccc21
",2.8416,0.907172628412,3.41244229031034
"CCCN(Cc1ccc(C#N)cc1)C(=O)NCc1ccc(OC)cc1
",3.68868,0.814798425766,1.9513054073575749
"COc1ccc(/C=C/C(=O)[O-])cc1OC[C@@H](C)C(N)=O
",-0.0415,0.7257965765019999,3.060416302208232
"CCc1nn(C)cc1C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl
",3.9006,0.631283610641,2.755996092959641
"C[C@H](c1ccccn1)N(C)C(=O)CC1(O)CCCCC1
",2.6863,0.915705847034,2.972535349827279
"C[C@@H](Cc1cccs1)N(C)Cc1ccoc1C(=O)NN
",2.0076,0.487804997957,3.1076837014756316
"CCS[C@@H]1CCCCN(C(=O)c2ccc3c(c2)ncn3C)C1
",3.3211,0.8558009326010001,2.9439517028313897
"CN(C[C@@H](O)C1CC1)C(=O)/C=C/c1cccc(C#N)c1
",1.8007799999999998,0.835580856708,3.0246378872898165
"COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1
",3.5093,0.778096840858,1.9878818322833656
"COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccccc1F
",4.607,0.7727538502079999,2.2950894798085097
"CC[C@@H](CCO)CNC(=O)c1ccc(N)cc1C
",1.71562,0.678056454621,2.6235957339599403
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1
",3.7051,0.7930954394449999,3.0365971698658063
"C[C@@H](NC(=O)Cc1ccc(OCC#N)cc1)C1CCCCC1
",3.21648,0.863680428141,2.5566506039302923
"C/C=C/c1ccc(OCC(=O)N(C)Cc2ccccc2C)c(OC)c1
",4.07412,0.734810297015,2.07611497244038
"CC[C@H](C(=O)[O-])C(=O)c1ccc(OC)cc1
",0.654,0.550413135873,2.7811488629045424
"CC[NH+]1CCC[C@@H]1CNC(=O)NC1CCC([NH+]2CCCCC2)CC1
",-0.2672,0.567018921085,5.425258936898562
"O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",3.1031,0.731373774143,3.735541968270528
"Cc1ocnc1CNC(=O)N[C@@H]1C[C@H]1c1ccccc1Br
",3.10082,0.87929347419,3.486029203890164
"CC[NH+]1CCc2c(cccc2NC(=O)N2CCN(CCOC)C(=O)C2)C1
",-0.03,0.7968434870819999,3.84345626100672
"Cc1nc(N/N=C/c2cc(Cl)cc(Cl)c2O)cc(-c2ccccc2)n1
",4.9104199999999985,0.481980556323,2.372091972904704
"O=C(c1ccc(Br)cc1)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1cccnc1
",1.3646,0.671140440037,3.887894385156304
"COc1cc(N)ccc1NC(=O)c1ccc(SC)cc1
",3.2516,0.658492172507,1.7988048063804492
"COc1cc(C)c(C[NH2+][C@H]2CCC(=O)NC2)cc1OC
",0.35422,0.835806206504,3.751814195981125
"COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4)CC3)C2=O)cc1
",2.1493,0.780135819873,2.42530654755028
"O=C(N[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cnc2nccn2c1[O-]
",1.3328,0.703438886588,3.193225145496552
"COc1cccc(OCC(=O)NC[C@@H](O)c2ccc(Cl)cc2)c1
",2.5772,0.8138356778200001,2.238906985905027
"CCOCCCNC(=O)C(=O)Nc1cccc2c1CCCC2
",2.0467,0.6270431207899999,2.138017862681263
"COc1ccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4)c3=O)c(C)o2)cc1
",3.56772,0.404865184415,2.326733515033748
"CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[NH+](C(C)C)C2
",2.1195,0.801459735764,3.7695529884146826
"COc1ccc(-c2cncc3ccc(C(=O)NCCCN4CCOCC4)nc23)cc1
",2.7575,0.604951450629,2.3247194872836463
"C[C@@H](NC(=O)/C=C/c1ccncc1)c1ccc(-c2cncnc2)cc1
",3.4292,0.712820696057,2.695195824482724
"CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2s1
",5.1519,0.5969083073229999,2.0631257805786483
"COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1
",2.8583,0.492020754888,2.200509294170624
"C[C@@H]1CC([NH2+][C@@H]2CCCc3cccnc32)C[C@H](C)C1
",2.8471,0.8630148284039999,4.610655802675089
"O=C(NCc1ccc(-n2cncn2)cc1)[C@H]1C[C@H]1c1ccccc1F
",2.8263,0.7740086998610001,2.8812855129960706
"Cc1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c(Cl)c1
",5.08394,0.352555244358,2.4990718140725012
"O=[S@@](Cc1nc(-c2cccs2)no1)Cc1ccc(F)cc1Cl
",4.0395,0.66688842255,3.060116537996225
"CS(=O)(=O)c1cnn(-c2nc3ccccc3s2)c1N
",1.4677,0.7801505574779999,2.5246051118844597
"Cc1cc([N-]S(=O)(=O)CC2CCC2)ccc1C(N)=O
",2.22902,0.8989130489030001,3.4183684005380925
"C[NH+]1CCc2nc(C3CCN(C(=O)c4cc[nH]n4)CC3)ncc2C1
",-0.2097,0.826418024404,4.320824666118169
"COc1ccc([C@@H](C)[NH2+]Cc2cccc(F)c2)cc1OC
",2.6675,0.884004104252,3.181233523163783
"CCc1ccc2oc(=O)cc(C[NH+]3CCC[C@H](C(N)=O)C3)c2c1
",0.6356,0.827617239835,4.167155001402241
"O=C(NC[C@@H]1COC2(CCCC2)O1)Nc1c(F)cccc1Oc1ccccc1
",4.4252,0.7636961656810001,3.3576977390342133
"Cc1cc(C(=O)Nc2cc(C(N)=O)ccc2C)c(C)cc1Br
",3.72556,0.8496924754530001,1.9452628617499883
"CCOC[C@H]1CCCN(C(=O)NCc2ccc(C[NH+](C)C)cc2)C1
",1.2892,0.798281369137,3.393810761787206
"CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCC(NC(=O)c2ccoc2C)CC1
",0.66832,0.7273612077159999,4.221305590245216
"Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1
",1.45652,0.72440896638,2.93229289902707
"CC(C)(C)c1n[nH]cc1C[NH+]1CCCCC1
",1.276,0.7851252706380001,4.5886469368867955
"Cn1cc(C(=O)NCc2ccco2)c2nn(-c3ccccc3)c(=O)c-2c1
",2.1988,0.6146750253559999,2.3868577971559666
"C[C@H](C=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
",4.9695,0.6424160291650001,4.189973245221114
"FC(F)(F)c1cccc([C@@H]2CN(Cc3ccsc3)CCO2)c1
",4.3404,0.796568420062,2.772096757776445
"NC(=O)c1ccc(NC2=[NH+]CCC2)cc1
",-0.5297,0.630235271703,3.3567510078915728
"COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1F
",2.3488,0.6816757403470001,2.4940962966290967
"COc1cc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)cc(OC)c1
",3.1584,0.7821224887199999,2.4584298923802823
"Cc1cc(C)c2c(c1)[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)CCO2
",1.26764,0.925025078008,4.578901472469042
"CC(C)CNC(=O)Cc1cc(-c2ccc(F)cc2)on1
",2.7954,0.907567749984,2.0415822789079208
"CCOc1ccc2c(c1)CN(C(=O)NCc1ccc([S@@](C)=O)cc1)CC2
",3.0906,0.8665585106620001,2.755264577015037
"Cc1cc([C@H](c2ccccc2Cl)N2CC[NH+](C)CC2)c(NC(=O)c2ccco2)s1
",3.47492,0.636978688183,3.7955153511060153
"C/C(=N\O)c1cc(F)ccc1OC(C)C
",2.8111,0.471153760477,2.175576195726993
"COCC[NH+](CCO)Cc1cc(C)c(Br)s1
",0.84262,0.79505012705,4.7438480497641935
"CC(C)C1CCC(O)([C@@H]2CCC[C@H](S(C)(=O)=O)C2)CC1
",3.1671,0.8586334991619999,3.705004199362252
"Cc1nnc(-c2ccc(NC(=O)C(=O)N[C@H](C)CCC(C)(C)C)cc2)o1
",3.31452,0.785117910951,2.8293054747925552
"O=C1CC(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C1
",-0.1305,0.818827244535,3.800321312739863
"C[C@@]1(CNc2ccncn2)CCCO1
",1.4576,0.7969385881059999,3.372292849857276
"Cc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1[N+](=O)[O-]
",2.32492,0.438588008529,2.369348523053564
"COC(=O)c1sc(NC(=O)Cn2cnc3sccc3c2=O)c(C(=O)OC)c1C
",2.03982,0.629627741779,2.4667408113959297
"CCCc1nc(C(=O)N[C@@H]2CCCCC[C@H]2C)n[nH]1
",2.4558,0.8201740965250001,3.2044911936491784
"CC(C)c1nccn1-c1nccnc1[C@@H]1CCC[NH+](C)C1
",1.1778,0.932924634239,4.548991511582472
"Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2)c1O
",2.3536200000000003,0.7417007971070001,2.645450537505374
"O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccccc1C(=O)NC1CCCC1
",4.5283,0.434453976702,2.29105139591009
"CCOC[C@H]1CCCN(C(=O)c2cccc(OCc3ccccc3)c2)C1
",4.1543,0.7213575613809999,2.359777702083424
"Cc1cccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)c1
",4.9687199999999985,0.40229358326,2.913540210631764
"CCC1(CC)CCN(c2[nH+]cc(N)cc2C)C1
",2.40782,0.872640225321,3.9942832757849103
"c1ccc(-c2cccc(C[NH+]3CCC[C@H](c4cn[nH]c4)C3)c2)nc1
",2.4342,0.775586506881,4.2118141566787815
"CCCC(=O)Nc1ccc(C(=O)Nc2cc(C)ccc2O)cc1
",3.69152,0.716430460437,1.7083412152815267
"COc1cccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
",1.9051,0.447293233742,3.451855889063406
"CC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@H]1c1ccc2c(c1)OCCCO2
",3.3793,0.7028705695,3.347270472357817
"CNC(=O)c1ccc(-c2ccccc2)s1
",2.7747,0.818251317729,1.7714662136160817
"Cc1ccsc1C(=O)N[C@@H](C)c1ccccc1Br
",4.31002,0.8584004572789999,2.4635391122958894
"CC(C)[C@@H](NC(=O)C(=O)Nc1cccc(-c2ncon2)c1)c1ccccn1
",2.5836,0.6709336557100001,3.0550064553348037
"O=C(NC1CCCC1)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc2c1CCC2
",2.426,0.7052693169900001,4.695784827924411
"COc1cc(OC)c([C@@H](C)[NH2+]C[C@H](O)C2CCOCC2)cc1Cl
",1.7691,0.796726778378,3.960984106431829
"Cn1nc(C2CCN(C(=O)NC3CCCCCC3)CC2)n(-c2ccccc2)c1=O
",3.1828,0.7970329383670001,2.4043055808618856
"CCOC(=O)[C@@H]1CCC[NH+](CC(=O)NCC(F)(F)F)C1
",-0.4771,0.700449609698,4.40205291731097
"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1C[C@H]1c1cc(F)ccc1F
",3.4915,0.5382477428670001,3.2121910581692834
"C=CCOc1ccc(C[NH+]2CC[C@H](N3CC[NH+](CC)CC3)C2)cc1
",-0.371,0.689864086262,5.162939596239221
"O=C1CCc2cc(OCC(=O)N(Cc3cccc(F)c3)C3CC3)ccc2N1
",3.2804,0.8369292431119999,2.2774080797201397
"COc1ccc(CC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1
",2.95578,0.791665039512,2.2405334894636617
"Cc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C3=C([O-])CCCC3=N2)c1
",4.0316,0.761354516733,3.623349196680805
"O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1c(O)cccc1O
",2.9487,0.7792018021670001,3.120034183647249
"Cc1cc([C@H](C)NC(=O)CNC(N)=O)c(C)s1
",1.21044,0.764390134311,2.7368804219906835
"Cn1c(CNC(=O)Nc2ccnn2Cc2ccccn2)n[nH]c1=S
",1.43919,0.61363755635,2.6459384896087474
"O=C(Nc1ccnn1C1CCCC1)c1ccc2c(c1)OCO2
",2.9792,0.936559405937,2.2023524696127925
"COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccco1
",3.6512,0.615039109868,2.8551267045916866
"CC(C)[NH+](CC1CC[NH2+]CC1)[C@@H](C)c1cccnc1
",0.4093,0.809680351072,5.280193757751742
"COc1ccc(NC(=O)N(CC[NH+](C)C)C2CCCC2)cc1
",1.6162,0.846008940222,2.8623910991222417
"CC(C)(C)OC(=O)N[C@@H]1CC[NH+](CC2CCOCC2)C1
",0.5949,0.813101232755,4.403483686541739
"Fc1cccc(-n2c(SCc3nnc(-c4ccco4)o3)nnc2N2CCOCC2)c1
",3.1783,0.422929213435,2.613026323144414
"Cc1cccc(Nc2ncnc(Oc3cccc4cccnc34)c2N)c1
",4.45132,0.5445754796850001,2.2449132951316777
"O=C(Nc1nc(CSCc2ccc(F)cc2)cs1)C1CCCCC1
",5.2344,0.73456712157,2.1392484083856225
"O=C(NCc1ccnc(-n2ccnc2)c1)C(=O)Nc1cc(F)ccc1F
",1.8004,0.7020272512279999,2.346424707758878
"NC(=S)N/N=C/Cc1nnnn1-c1ccccc1
",0.0238,0.470683358851,2.5839896863469427
"Cc1ccc(O)c(C(=O)N2CCNC(=O)[C@@H]2C(C)C)c1
",1.29722,0.864784602335,2.8338137381056683
"CC[C@H](CCO)C[NH2+]C[C@@H](C)C#N
",0.11808,0.607188894319,4.910417311488797
"C[NH+]1CCN(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC1
",0.6233,0.7905888144740001,3.275199019229632
"CN(C(=O)c1cc2c(s1)CCC2)c1cccc2ncccc12
",4.0616,0.6887647404080001,2.3156483571867557
"C[NH+](Cc1cccc(C#N)c1)[C@H](C(=O)NC1CC1)c1ccccc1
",1.59288,0.8566909773370001,3.6963249032851166
"O=C(NCC(=O)N1CCC(Cn2ccc3cccnc32)CC1)c1ccccc1
",2.7049,0.741119393242,2.2685792144562833
"C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)n1cc(C(=O)[O-])cn1
",0.5025,0.8860918300499999,3.6979473917756094
"COc1ccc(F)cc1NC(=O)N(C)Cc1cccnc1
",2.8932,0.933608366297,1.9113447938350383
"CC(C)CCO[C@@H]1CCCC[C@@H]1NC(=O)Cc1c[nH]c2ncccc12
",3.5955,0.7869113839759999,3.1956922042500207
"C[C@H](S[C@H]1N=C(Cl)N=C2N=CN=C21)C(=O)[O-]
",-0.3261,0.671865130201,5.3523303525126185
"Cc1cccc(NC(=O)CN2CC[NH+](C[C@@H]3CCCO3)CC2)c1C
",0.62144,0.8463834854979999,3.6711773464812834
"CN(C)C(=O)COc1ccc(NCc2cccc(O)c2)cc1
",2.4713,0.8594829151919999,1.8714754663678972
"CSc1nc([O-])c(C(=O)NCCc2c(F)cccc2F)cc1C#N
",1.99948,0.839331561662,2.9084300067872206
"COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2cccc(Cl)c2)CC1
",2.41852,0.625551173957,3.260112866044077
"CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1
",2.32372,0.5947400764490001,2.4269623069979165
"C[C@H]1CC[C@@H](C)CN1C(=O)NCc1nccn1Cc1ccccc1
",3.2614,0.921972350523,2.962111731929617
"CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccnc2Cl)c1
",1.7808,0.592202292158,2.0591662175243317
"CCc1n[nH]c(SCC(=O)NC[C@H]2[NH+]=NC(=O)c3ccccc32)n1
",0.0033,0.656243322896,3.990598082267237
"C[C@@H](CCN1CCOCC1)NC(=O)[C@H]1CN(C)CCO1
",-0.456,0.769512456161,3.2005881399830347
"CCOc1ncccc1C(=O)N1CCC[NH+](CCOC)CC1
",-0.1425,0.8196791147750001,3.873595658875346
"COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NCc1ccco1)CCS3
",2.3749,0.508495747412,2.7339132731695766
"CC(C)c1noc([C@H](C)N2CCN(c3ncnc4sccc34)CC2)n1
",3.0809,0.7008887435340001,3.1117216147883098
"Cc1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCCCC4)cc3)C2=O)cc1
",3.72932,0.817252075166,2.492348559384599
"O=C(Cc1cc([O-])nc(SCc2ccc(F)cc2)n1)N1CCN(c2cccc[nH+]2)CC1
",1.6869999999999998,0.432646800614,3.4863913959100894
"C[C@H](CNC(=O)NNc1cccnn1)Oc1ccc(F)cc1
",1.7093,0.712694647552,2.8592857687654565
"COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4Cl)c3N2)cc1OC
",5.4663,0.49141188251,3.4935908763477523
"O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1F
",3.6407,0.513045794718,2.8259928171885296
"O=c1[nH]nc([O-])c2cccc(N[C@@H]3CC[NH2+]C3)c12
",-1.2557,0.650218668764,4.58971583418938
"C[C@H]1CN(C/C(Cl)=C/Cl)C[C@@H](C)[NH2+]1
",0.9614,0.750926278328,5.346389179620666
"CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)C1(C)C
",4.6903,0.567775601861,3.2819851226041585
"N#Cc1ccc(OCC(=O)NNC(=O)c2cc(C3CC3)on2)cc1
",1.26368,0.808220653701,2.3480038447140004
"S=C(Nc1ccc(Cl)cc1)NC1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccco1
",2.9979,0.7100671532260001,5.162189186017701
"O=C(CCc1c[nH]c2ccccc12)NCCc1ccc2c(c1)OCO2
",3.1881,0.7159135499060001,2.0488113193367266
"c1cc(CC[NH+]2CCCC2)cc(NCc2ccsc2)c1
",2.5814,0.8326300220990001,3.502168872314514
"CC(=O)N1CCN(C(=O)CN2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
",1.7427,0.8148835714429999,2.2313825772226377
"CC(=O)c1ccccc1NC(=O)CNc1ccc(C(=O)Nc2ccccc2)cc1
",4.1921,0.509703455704,1.761390408082855
"CN(C)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1
",4.3117,0.878013038691,1.706072438748082
"Cc1ccc(/C=C(\C#N)C(=O)NC2CC2)o1
",1.7736,0.622702311359,2.3837767970266537
"CC(C)[C@H]([NH3+])c1n[nH]c(-c2ccc(Br)o2)n1
",1.7662,0.908244175067,4.051269728085873
"CC[C@@H](NC(=O)CCOc1ccccc1F)c1nc2ccccc2[nH]1
",3.7384,0.6680594189600001,2.560502384019077
"CNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(F)c(F)c2)c(=O)n1-c1ccccc1
",1.42628,0.73408729434,2.5531892014673967
"Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1cccc(Cl)c1
",2.8558,0.431957897404,2.253586221084916
"CC[C@H](O)C[NH+]1CCC(NC(=O)Cn2nc(C)c(Cl)c2C)CC1
",0.08774,0.703718764276,4.126023063673412
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)CC(C)C)C1
",3.6021,0.758036284219,3.1552506653851715
"C[C@H](NC(=O)CCc1ccccc1F)[C@H]1CCCO1
",2.442,0.887460938763,2.7733860654440505
"CCNC(=O)c1cccc(NC(=O)C[S@@](=O)[C@@H](C)c2ccccc2)c1
",2.8847,0.7926924354359999,2.9276373690851862
"C[C@H](C(=O)NC[C@@H]1CCCO1)N(C)Cc1nc2ccccc2s1
",2.4118,0.882068401732,3.0061901816066525
"Cc1ccc([C@@H](C)[NH2+]CCOc2ccc(F)c(F)c2)o1
",2.56962,0.8252049681810001,3.5672894707064
"CC1(C)CCN(C(=O)CN2CCS(=O)(=O)CC2)C1
",-0.0247,0.730457536289,2.6283749236371268
"COc1ccc([C@@H](C)COC(=O)c2cnc([C@@H]3CCCO3)s2)cc1
",3.9637,0.714821297264,3.2414629024981805
"CCO[C@H]1C[C@H]1C(=O)N[C@H](C(=O)OC)c1ccc(Cl)c(F)c1
",2.2344,0.814910170086,3.412666422102397
"C[C@@H](Sc1ncnc2sc3c(c12)CCCC3)c1nnc(-c2ccccc2)o1
",5.4734,0.327663510333,2.9731811481419967
"COc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2C)c(OC)c1OC
",3.68062,0.696246804426,3.0590002626094384
"CCOC(=O)c1cc(=O)c2ccc(OC(=O)c3cccs3)cc2o1
",3.2504,0.524969675117,2.2707789578361735
"CC[C@H](NC(=O)c1nccn2ccnc12)c1ccc(F)cc1F
",2.8886,0.7984905372329999,2.9890660391594643
"C[NH+]1c2ccccc2[C@@]2(C)CCN[C@]12C
",0.8136,0.648110272193,4.959809590312964
"Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1CCS(=O)(=O)C1)C3=O
",3.0503400000000003,0.421903216076,3.495567178306663
"O=C(NCc1nccc2ccccc12)c1ccc(-c2cscn2)cc1
",4.2883,0.575592204638,2.2058304461558524
"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NCCc1ncnn1C
",2.2641,0.863643914231,2.5124788379865968
"Cc1ccc(F)cc1S(=O)(=O)N1CCc2sccc2C1
",2.94262,0.847127021576,2.2254344767101184
"C[NH2+][C@]1(CO)CCC[C@@H](OCC2CCCC2)C1
",1.0601,0.767319004611,4.3214702657695065
"C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@@H]2CCC[C@@H]21
",2.10548,0.860824912952,3.2611888396848148
"CCOc1ccccc1C(=O)N1CCC[C@H](C(C)(C)C(=O)OC)C1
",3.1367,0.766501150259,2.699090420363923
"C[C@H]1CN(C(=O)c2ccc(F)cc2)[C@H](C)CO1
",2.0751,0.7512687826119999,2.7317438019597606
"C[NH+]1CCN(CCCNc2ncc(-c3cccs3)c(-c3nccs3)n2)CC1
",1.9609,0.59623371918,3.589714038761098
"O=C(NCCCn1cc[nH+]c1)N1CCc2ccc(O)cc2C1
",1.1658,0.842517961741,3.308729126417525
"CN(C)c1ccccc1NC(=O)CCSc1ccc(F)cc1
",4.0126,0.787715181951,1.943631793911324
"O=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1
",4.0769,0.487033976831,1.968443202064213
"CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(Br)cc2)Oc2ccccc21
",3.0049,0.812119929383,2.6618962851179795
"Cc1ccc(S[C@@H](C)C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1
",3.26442,0.74656318678,2.4232427309666367
"CC(C)=NNC(=O)Sc1cc(O)ccc1O
",2.2953,0.320984045529,3.021544181967295
"C[C@H]1C[C@H](C)CN(C(=O)C2CCN(C(N)=O)CC2)C1
",1.2816,0.786395436055,2.908311213373043
"CCCN(CCC)C(=O)c1ccc[nH]c1=O
",1.6371,0.8299579937999999,2.1930145592644177
"N/C(N[C@@H]1CCOc2ccccc21)=[NH+]\Cc1cccc2ccccc12
",1.8485,0.509999834127,3.2738969266386206
"Cc1ccccc1CCC(=O)NCc1cnn(C)c1N
",1.55972,0.8751618566380001,2.232199311874956
"CCC[NH2+][C@@H](CC)c1ccn(C[C@@H]2CN(C)CCO2)c1
",1.2432,0.824971367378,4.652869921359551
"Cc1cc(C(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)c(C)n1C1CC1
",2.05304,0.890672106813,2.7376181080009783
"Cc1cc(C)n(-c2ccc(CSc3n[nH]c(=O)n3C[C@@H]3CCCO3)cc2)n1
",2.84524,0.655654303731,2.900045009088741
"O=C(C[n+]1ccc2c(c1)CCCC2)NCc1cccc(Cl)c1
",2.8227,0.8589377855879999,2.4055034052636803
"CCN(Cc1cccc(C)n1)[C@@H](C[NH3+])C(C)C
",1.47842,0.8207957472840001,3.5456184821913523
"COc1cccc(-c2nccn2C[C@@H]2CCS(=O)(=O)C2)c1OC
",2.002,0.839360636092,2.9807221338340213
"COc1cc(NC(C)=O)c(Cl)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
",3.9228,0.784460506153,2.05456434939639
"CC[C@@H](NC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1)c1ccncc1
",4.1933,0.78704541347,2.891267534460116
"CNC(=O)COc1ccccc1CN1CCO[C@@H](c2ccccc2Cl)C1
",3.0383,0.834515650644,2.6208457911522505
"Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C=O)o1
",3.90662,0.6633052782159999,2.329081787294271
"CCc1sc(C(=O)N2CCN(c3ccccc3O)CC2)cc1C
",3.28692,0.923045903418,2.1887572877667343
"COc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1
",2.0926,0.932226618724,1.9563295316551752
"Cc1ccc(OCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1C
",3.90224,0.8942544301600001,2.602202370520411
"C[C@@H]1CCCC[NH+]1Cc1ccccc1CNC(=O)c1ccncc1Cl
",2.6223,0.8600116793350001,3.905844127326944
"Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cc(Cl)ccc1Cl
",4.62884,0.33242481464400003,2.3099122162414343
"C[C@H]1CN(CC(=O)NCc2ccccc2[N+](=O)[O-])c2ccccc2NC1=O
",2.3058,0.623375981179,2.8119899639314703
"CC(C)NC(=O)NC(=O)CSc1nnc(NC(C)(C)C)s1
",2.0748,0.718043372127,2.4932999391134882
"CCN1CCN[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
",2.725,0.914852311075,2.594771326414394
"CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\NC(=O)Cn1c(NCCO)[nH+]c3ccccc31)C2
",2.178,0.668735554749,5.032498146826947
"O=C(c1ccc(=O)[nH]c1)N1CCC[C@@H](c2[nH+]ccn2Cc2cscn2)C1
",1.5151,0.762655955276,3.957075475362776
"COc1ccc2cc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])s4)n3)oc2c1
",4.7869,0.363819836154,2.508487799999859
"Cc1ccc(NC(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1S(C)(=O)=O
",3.07612,0.884095689216,2.7856755516271168
"CNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccc(F)c(F)c2)CCO1
",0.4904,0.8906297312070001,3.1211127384059862
"Cc1ccccc1-n1cnnc1S[C@H](C)c1nnc(-c2cccs2)o1
",4.54052,0.459955807229,2.977097826590205
"O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)ccc2c1=O
",-0.9167,0.833475217397,3.717104270015255
"CC[C@@H](c1nnnn1Cc1cccs1)N1CC[NH+](Cc2ccccc2)CC1
",1.6347,0.679613016737,3.869267878911227
"C[C@H]1C[C@H]1COC(=O)/C=C/c1nc2ccccc2s1
",3.5087,0.61750064586,3.1323732449312303
"O=C(NCCOc1cccnc1)[C@]12CC[C@H](C[C@@H]1Br)C2
",2.5303,0.661469876322,4.3901168840833735
"Clc1nc2ccccn2c1CN1CCC[C@H](c2nccs2)C1
",3.8238,0.7080435253149999,3.086025718046944
"C[C@H](CCc1ccccc1)/N=C1\C(=O)C(=O)[C@H]1NCc1ccco1
",2.3519,0.79446114515,3.471517751996508
"CCOC(=O)N1CCN(C[C@H](O)CO[C@H]2CCC[C@@H]2C)CC1
",1.3266,0.8100821140760001,3.2000433948071123
"Cc1cc(C)cc(C[S@@](=O)[C@@H](C)CC#N)c1
",2.85432,0.7989301970999999,3.49076502481706
"Cc1cscc1C(=O)Nc1ccc(C#CC[NH3+])cc1
",1.90222,0.8102644596449999,3.0179643281399016
"NC(=O)[C@@H]1CCCCN1C(=O)c1ccnc(OC2CCC2)c1
",1.4929,0.921758790218,2.724645534805866
"O=C(CCn1cnc2sccc2c1=O)N1CCN(C(=O)N2CCCCC2)CC1
",1.5982,0.786718637521,2.4262178010729194
"CN1CCc2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc2C1
",2.8474,0.7033022396490001,2.5610886837315143
"O=C([O-])[C@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
",2.4132,0.8844656948559999,3.9566570104108143
"O=C(Cn1ccc2c(nnc3ccnn32)c1=O)NC1CCCCCC1
",1.2782,0.73327498688,2.5612999190006693
"CO[C@@H](C)[C@@H](O)Cc1cc(Cl)ccc1Cl
",2.9317,0.8805283122159999,2.999157548415757
"COc1ccc(CC(=O)C[NH+](C)C)cc1F
",0.0904,0.791984237865,3.1399996381390287
"CCOC(=O)c1cn[nH]c1-c1ccccc1C(F)(F)F
",3.2722,0.865298294141,2.29672418699983
"C#Cc1cccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)c1
",1.4756,0.793583493813,3.0275792961925747
"Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F
",2.66032,0.438856964273,2.3125582694783877
"[NH3+][C@H]1CCCN(C(=O)NCC2CCC(C(=O)[O-])CC2)C1
",-1.0414,0.7270219348420001,3.832712822354753
"CC[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cccc2cccnc12
",3.2583,0.837084291203,2.9217993573476786
"COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12
",4.1427,0.408830860817,2.7662220009328635
"CC[C@](O)(c1ccccc1)[C@H](C)C[NH+]1CCCCC1
",1.9891,0.8375895542239999,4.360739911597896
"COc1cccc(C[NH2+]Cc2cccc(N(C)C)c2)c1
",2.0248,0.874965845516,2.871836443164716
"Cc1c(CCNCc2ncc(-c3ccccc3)s2)cnn1C
",3.18432,0.700574266314,2.395685616802142
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3cc[nH]c3n2)CC1
",2.7825,0.710245225607,2.4167393106614963
"CC(=O)[C@@H]1C[C@@H](CC(=O)N[C@H](Cn2nnc3ccccc32)C(C)C)C1(C)C
",3.2135,0.799392919101,3.6685370932817287
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NNC(=O)CCC(C)C
",2.34044,0.744345447903,3.2207197669701153
"NC(=O)c1cc(N)cc(Br)c1
",1.1302,0.6979181860600001,2.1626857474378127
"Cc1noc(C)c1N(C)C(=O)NCC[S@@](=O)Cc1ccccc1
",2.38614,0.8797475160070001,3.1611017381239623
"CC[NH2+][C@H](C)c1cnn([C@H]2CCOC3(CCSCC3)C2)c1
",2.1447,0.929781751212,5.26569642361154
"C[C@@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)C[C@H]1O
",3.0498,0.616623808584,2.8922673347697003
"C[C@@]1(Cl)C(=O)C[C@H](c2ccccc2)[C@H]1c1ccccc1
",4.5243,0.708481422293,3.1917389412787376
"N#C/N=C(\[O-])[C@@H]1CSCN1
",-1.11122,0.31230334082600003,4.986159800232235
"COc1ccc(/C=C/C(=O)[O-])cc1F
",0.5974,0.675772102403,2.5214720836678466
"CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)Nc2nc(-c3ccc(C)s3)c(C)s2)C1
",4.71164,0.7486699129880001,3.2345086222190917
"COC(CNC(=O)CN1CC[NH2+]CC1)OC
",-2.3995,0.5304306960849999,3.68944078304064
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1c(C)nc2ccccc2c1C
",3.63224,0.643702115765,2.9761003307211165
"O=C(NC1CCCC1)[C@@H]1CCCN1C(=O)c1n[nH]c2c(Cl)cccc12
",2.8797,0.876038158556,2.8602485378652323
"NC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1
",3.0977,0.8644485304649999,2.125016234467834
"C[C@H](NC(=O)c1cc(F)c(F)c(F)c1)c1cccc(N2CCCC2=O)c1
",3.7217,0.819167115715,2.6259825603830205
"Cc1cccc(OCCNC(=O)c2ccc3[nH]cnc3c2)c1
",2.68012,0.70822915801,2.047372636032911
"Cc1ccc(-c2csnn2)cc1NC(=O)CCn1cnc2ccccc2c1=O
",3.25222,0.554854589424,2.349335749790868
"CC(=O)N[C@H](c1nccs1)[C@H]1CCCN(C(=O)c2cc(C(C)C)on2)C1
",2.9841,0.857869423493,3.5559569169680185
"CCOc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1
",2.6701,0.883092621483,1.7603236204321708
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)c1ccc(-c2ccccc2)cc1
",3.79,0.717985775711,2.4275252587701583
"C[C@@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCCC1
",3.802,0.604362014371,3.973128654152351
"CN(C)C(=O)c1ccc(NC(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)cc1
",2.3089,0.7868874758,3.0908362314749462
"Cc1ccccc1-n1c(C)nnc1S[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl
",5.31024,0.547913402602,2.54410903275738
"CCC[NH2+][C@@H](Cc1nccn1C)C1Cc2ccccc2C1
",1.7196,0.8676581288930001,3.8478163004309742
"NC(=O)[C@H]1CC(C(=O)[O-])=NN1c1ccc(F)cc1
",-1.0044,0.780557133871,3.189310019674225
"Cc1ccn(-c2ccc(N[C@@H](CCO)c3cccs3)nn2)n1
",2.56782,0.7293470297820001,3.1818555146445764
"Cc1csc(NC(=O)CN2CCN(Cc3cccs3)CC2)n1
",2.26932,0.911752415029,2.1124127802636803
"COc1ccc(-c2csc(NC(=O)c3cc(F)cc4nc(C)c(C)nc34)n2)cc1OC
",4.77874,0.461414158332,2.404854366732371
"CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cc3c4ccccc4n(C)c3s2)cc1
",2.9747,0.408848305225,2.3938465602107186
"N#C/C(=C/c1ccc(OC(F)F)c(Cl)c1)C(=O)Nc1ccncc1
",3.88208,0.634922312113,2.3524351002012693
"Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2csc(C(=O)[O-])c2C)cc1
",1.00084,0.756562644711,3.2677228490018573
"O=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2
",3.1271,0.282076432195,2.2966142792208157
"S=C(N/N=C\c1ccc(Cl)c(Cl)c1)Nc1ccccc1
",4.3139,0.480819643052,1.8950825970108696
"Cc1c([C@H]2CC(=O)N[C@H]2CC(C)C)cnn1C
",1.74672,0.873774914486,3.6125615632918615
"C[C@H](CO)NC(=O)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
",1.4983,0.6311289749710001,2.8458410785292862
"CCC[NH+](C[C@H](N)c1ccc(OC)cc1)C1CC1
",1.1523,0.770485077917,4.12276424021914
"CC1(CNC(=O)CC[NH2+]C(C)(C)C)COC1
",-0.1089,0.712419477228,3.767463859963716
"COc1ccc(S(=O)(=O)N2CCN(c3[nH+]cccc3C(F)(F)F)CC2)cc1
",2.039,0.789016457242,2.971658884914945
"N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
",2.32108,0.904800227564,2.6230473759526483
"NC(=O)CNC(=O)c1ccc(OCc2csc(C3CCCC3)n2)cc1
",2.5948,0.792220332119,2.1922185438689503
"Cc1[nH]nc(C(=O)N2CCN3C(=O)NC[C@H]3C2)c1N
",-0.85008,0.642764339789,3.2630750913669515
"COCc1nc(C)cc(N[C@H](C(=O)Nc2ccccc2)c2ccccc2)n1
",3.72332,0.650797887796,2.6127958966627047
"C[C@@H](Oc1ccccc1C#N)C(=O)NNc1cc(C#N)cc(Cl)n1
",2.38896,0.638016998997,3.0280242790425573
"CCC(C)(C)C(=O)NNC(=O)c1ccc(Cl)cc1F
",2.6763,0.8360840324050001,2.213652943524517
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)c(F)c1
",4.18052,0.757871886312,1.901340956405786
"CC[NH+](CC(=O)Nc1c(Cl)cc(N)cc1Cl)CC(C)C
",2.0749,0.706249781165,3.9985898387345986
"Cc1cc(C)n(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)n1
",1.7380400000000005,0.8473822528839999,2.916858209245003
"Cc1ccc(NC(=O)OC(C)(C)C)cc1OCC(=O)NC1CC1
",2.99942,0.865113574965,1.9654814603187472
"COc1cc(C#N)ccc1OCC[NH+]1CCC(CO)CC1
",0.23288000000000006,0.8066404161220001,3.548404389662938
"C[C@H]([NH2+][C@H]1CCOC2(CCSCC2)C1)c1ccc(Br)cc1
",3.5183,0.8597356240649999,4.892905755263495
"N#CCc1ccc(OC[C@@H](O)CN2C(=O)C[C@@]3(CCSC3)C2=O)cc1
",1.37458,0.7791092681470001,3.9366145059386106
"CCn1ncc(NC(=O)COc2ccccc2C)c(N2CCCCC2)c1=O
",2.5794200000000003,0.843704308795,2.293419268531329
"O=C(CNc1cccc(Cl)c1F)Nc1ccc(Br)cc1F
",4.4313,0.7941482572990001,1.978967758363204
"O=C(C1CC[NH+](Cc2nnsc2Cl)CC1)N1CCCC1
",0.6088,0.905518307087,3.83229324897234
"COC[C@H]1CN(C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)CCO1
",1.6003,0.8993486434929999,3.2100652811730974
"Cc1cccc(N2N=C(C(=O)N3CCN(Cc4cccs4)CC3)CCC2=O)c1
",2.8837200000000003,0.792220787816,2.413349425004544
"CCN(CC)c1ccc([C@H]2NC(=O)N([C@@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1
",2.2332,0.6904246600830001,3.3984584342074418
"CNC(=O)c1ccc(OC)c(NC(=O)C2C[C@H](C)O[C@H](C)C2)c1
",2.1969,0.8940799538490001,3.0791107499773847
"CCOc1ncnc(NCc2[nH]cc[nH+]2)c1N
",0.2118,0.7041681470379999,3.8772646980101015
"CN(C)/C=C/C(=O)c1ccc(Sc2ccccc2)cc1
",4.0958,0.585766829089,2.1151417063226123
"Clc1csc(C[NH2+]C2CCN(c3cccc[nH+]3)CC2)c1
",1.948,0.925267588984,4.6602135789637975
"Cc1cc(N2CCO[C@@H](C(N)=S)C2)n2ncnc2n1
",-0.07597999999999999,0.7929136351010001,3.506849450341312
"COc1ccc(NC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)cc1NC(=O)OC(C)(C)C
",2.5877,0.641797966772,2.754206163486611
"CCOc1ccc2c(c1)CN(C(=O)Nc1c[nH]nc1-c1ccccn1)CC2
",3.4606,0.727569163944,2.6568040533667467
"C[NH2+]CCCC(=O)Nc1ccnc(C)c1
",0.30192,0.6997070489239999,3.122130921001718
"CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1ccc(OC)cc1
",2.7944,0.657878352395,2.809686754166661
"CCN1CCO[C@H](C(=O)Cc2ccccc2)C1
",1.5189,0.796885539138,2.568881426700262
"COc1ccc(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
",4.31692,0.6747567759890001,1.9187825040166742
"C=CCN1C(=O)[C@@H](C)NC1=S
",0.2776,0.488232057839,3.346716669816057
"N#Cc1cccnc1N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1
",2.35688,0.8698654963979999,3.4847089061803125
"CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(c4ncccn4)CC3)cc21
",2.3831,0.658560510696,2.59613477997258
"C[NH2+][C@@H]1CCC[C@@H]([C@@H]2CCO[C@]3(CCOC3)C2)C1
",1.3241,0.815521900027,5.4217132489237
"O=C(c1cn(C[C@@H]2CCCO2)nn1)N1CCN(C2CCCCC2)C(=O)C1
",1.0742,0.81219529654,3.022024665646178
"COc1ccc(S(=O)(=O)NCc2cc(Cl)ccc2OC)cc1
",2.8357,0.870979349601,1.736396497161536
"C[NH2+]CC(=O)NN=C(c1ccccc1)c1ccccc1
",0.7484,0.620228414845,2.681904654807884
"Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCc2cnn(C)c2)c1
",3.78302,0.72578618564,2.369604115684176
"CCNc1nc2ccccc2nc1Cc1ccccc1
",3.6524,0.7597014209649999,1.9359781161215557
"C[C@H]1C[C@@H](C)CC(=O)[C@H]1CN1C[C@@H]2CCCC[NH+]2C[C@@H]1C
",1.3792,0.840712595746,5.416986408561428
"COC(=O)c1cc(C)nc(N[C@@H]2CCC[NH+](Cc3cccc(OC)c3)C2)n1
",1.2396200000000002,0.7530992852349999,4.036603942898413
"Cc1ccc2c(c1)CCN2C(=O)N[C@@H](C)c1cccc(N2CCCC2=O)c1
",3.95512,0.866769631427,2.7063746871030343
"COc1cccc2c1OC[C@@H](NCc1nc3ccccc3nc1C)C2
",3.04012,0.785171271185,2.8536622101518496
"COc1cccc([C@@H](CNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)[NH+](C)C)c1
",-0.0567,0.656195426636,3.857203149844731
"Cc1ccc(S(=O)(=O)CCC(=O)N(C)Cc2cccc(C#N)c2)cc1
",2.6891,0.79368983635,2.1038385271465434
"C[C@@H](C(=O)Nc1nccs1)[NH+]1CCCCCC1
",0.929,0.855239144164,4.212886136276397
"OCC[C@H]1CN(Cc2cccc(O)c2)CC[NH+]1C1CCCC1
",0.7863,0.765986021252,4.26958860410629
"COc1ccccc1[C@H](C)CN[C@H](C)c1nc2c(s1)CCCC2
",4.4848,0.810599153576,3.161044727061197
"Cc1ccc2nc(NC3CCCCCCC3)c3nnnn3c2c1
",3.50572,0.7665048922869999,2.4487614924308474
"CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@@]2(C1)C(=O)Nc1ccccc12
",0.4933,0.8238390533319999,4.132355600379206
"C[C@@H]1CN(Cc2ccc(N3CCOCC3)cc2)CC[NH2+]1
",0.2907,0.881380660571,3.393784968005712
"CCOC1CC[NH+](Cc2sccc2C)CC1
",1.64032,0.851694221405,4.059888609127595
"CC1=C[C@@H]([C@@H]2NN[C@H](SCC(=O)Nc3cccc(F)c3)N2N)N=N1
",1.1288,0.600214574239,4.493636004652265
"C[NH+](CC(=O)NC(C)(C)C)Cn1ncn(C2CC2)c1=S
",0.13589,0.780130980574,4.328057763262901
"CC(C)CC[C@@]1(CC[NH+]2CCOCC2)CCO[C@H](C(C)C)C1
",2.5492,0.779093888741,4.783994226004554
"Cc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@@H](CO)c1ccco1
",2.60282,0.8873280482889999,3.6346944068657816
"Cc1ccccc1C(=O)N[C@H](C(=O)NCc1cc(-c2ccccc2)no1)C(C)C
",3.72082,0.624663643505,2.511089380808315
"O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(F)c(F)c1
",0.2228,0.8289897436470001,4.563555125013245
"COC(=O)C[C@@H](C)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
",2.5483,0.7762317613249999,2.5189341204138085
"CCC[NH+](CCO)CC1=CC[C@@H]2C[C@H]1C2(C)C
",1.266,0.67706834979,5.8962857866790035
"O=C(NCc1cscn1)N[C@@H](CO)c1ccc(Cl)c(F)c1
",2.4684,0.78804695218,2.9082037969577854
"O=C(Cc1cccc(Cl)c1)NC1CCN(c2ccccc2)CC1
",3.6677,0.903461044648,1.7690637683814108
"C[C@@H](c1ccccc1)[C@@H](C)NS(=O)(=O)Cc1cccc2cccnc12
",3.8464,0.7083334363320001,2.99700027575598
"O=C([C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCS(=O)(=O)CC1
",1.4508,0.7176438031810001,4.2794720157840755
"CC(C)[C@@H](CO)[NH2+]C[C@H]1CCCN(S(C)(=O)=O)C1
",-0.7617,0.701392040456,4.294702547911449
"CC(C)C[NH+]1CCC(C(=O)N2CCC[C@H](C)C2)CC1
",1.1958,0.826322834641,4.085967689335022
"Cc1[nH]c2c(NS(=O)(=O)c3ccc4oc(=O)ccc4c3)cccc2c1C
",3.69194,0.52465103826,2.3647295948377387
"CC(=O)N1CCCSc2ccc(S(=O)(=O)NCCCc3ccco3)cc21
",3.0394,0.753465902328,2.570227202561373
"CNC(=S)N/N=C/c1cc(OC)cc(OC)c1
",1.1316,0.484628929899,2.2265860581089694
"COc1c(Cl)cc(C(=O)Nc2ccc(C)cc2)cc1Cl
",4.56272,0.8623398892569999,1.6648461450417855
"COc1ccc([C@@H](C)NC(=O)Cc2ccc[nH]2)c(OC)c1
",2.4518,0.8575445860359999,2.6801928451976824
"CS(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
",1.40438,0.7849177730560001,2.366239394626991
"O=C(Nc1cccc2ccccc12)c1nnn[n-]1
",1.2343,0.734422978809,3.016568401318475
"Cc1ccc(C[C@H]([NH2+]C[C@@H](C)c2c(C)noc2C)C(C)C)cc1
",3.53406,0.829197784632,3.9705120597285313
"COc1c(F)cc(F)c(C(=O)[O-])c1F
",0.476,0.719343770529,2.9645882779998303
"O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@H]21
",3.8149,0.380753982549,3.846659511916724
"Cc1ccc(S(=O)(=O)C2(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CCC2)cc1
",3.29752,0.816977821099,2.8334112072979973
"Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
",3.19662,0.415118230373,2.685370046403584
"C[C@H]([NH2+][C@H]1CCCC1(C)C)c1cccc(C#N)c1
",2.76138,0.866122851119,4.162782394065293
"O=C(N[C@@H]1CCN(c2cccc[nH+]2)C1)N1CCC(n2cccn2)CC1
",1.3226,0.925781224041,3.840550772792467
"CC[S@](=O)[C@H]1CCCC[C@@H]1NS(C)(=O)=O
",0.6154,0.8132759046220001,3.8348092606426345
"C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
",2.0339,0.898102572652,2.6571648341853944
"Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1
",2.41462,0.492507275091,3.829240148706143
"O=c1nc(-c2ccc(N3CCOCC3)[nH+]c2)[nH]c2sc3c(c12)CCCCC3
",2.5712,0.689021515686,3.536513654145714
"COC(=O)C[C@H](C)SC[C@H]1COc2ccccc21
",2.8474,0.762199588933,3.2997769823005867
"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(-n2cccn2)cc1
",3.937,0.69507119119,2.089553165980968
"C/[NH+]=C(/NCc1cccc(F)c1)NCC(C)(C)N1C[C@H](C)O[C@H](C)C1
",0.4591,0.543985671731,3.9168552477282814
"CCn1nc(C)c(NC(=O)NNc2ccccc2Cl)c1C
",3.3218400000000003,0.745214570052,2.2436131164533912
"CCn1c(C[NH+]2CCC(OC3CCCCC3)CC2)nc2ccccc21
",2.9528,0.897297924814,3.422224417049824
"CCc1cc2c(S[C@@H](C)C(=O)NC(=O)NC)ncnc2s1
",2.1899,0.66713593147,3.0115098213250016
"CN(Cc1ncnn1C)C(=O)c1cc([N+](=O)[O-])ccc1Cl
",1.6489,0.63724242177,2.374714875492897
"O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCCC1
",4.618,0.765017034586,1.884620874079044
"O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
",4.2487,0.301051144535,3.2552437430811825
"Cc1ccc(NC(=O)N[C@@H]2C[C@H]2C)c(OCC(=O)N(C)C)c1
",1.99192,0.8782999869939999,2.8581457463813877
"CCOCCO[C@@H](C)C(=O)N1CCCCc2cc(Br)ccc21
",3.56,0.701832449937,2.7451981402649253
"CS(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1
",1.7989,0.937541784449,1.8459286567611457
"Cn1c(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)nc2ccccc21
",-0.5347,0.6242832869,3.695882087226152
"CC(C)(O)CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O
",3.569,0.798643369884,3.4975075499139354
"C[NH+](C)Cc1noc(C[C@@](C)(C(=O)[O-])c2ccccc2)n1
",-1.0356,0.772208376283,4.2016750733143935
"CC[C@@H](c1ccccc1)[S@](=O)CC(=O)N[C@@H](C)c1ccc(F)cc1
",3.9029,0.7982709555230001,3.2969953178149582
"CCOc1ccccc1CN(C)C(=O)Nc1cc(NC(=O)CC)ccc1C
",4.40612,0.7270983578820001,1.9927302695303304
"CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](C)n1cncn1
",3.7246,0.889049614879,2.7418756588753457
"COc1nc(Oc2cccc(Br)c2)ccc1N
",3.2272,0.929447043411,2.1296454279944026
"CC/[NH+]=C(/NCC1(SC)CCOCC1)N[C@@H]1CCOc2ccccc21
",1.0581,0.546106423382,4.170270218581777
"COc1ccc([C@@H]2CCC(=O)N2CCN2CCOCC2)cc1
",1.6909,0.836722020839,2.577412485798422
"O=C(Nc1cc(-c2ccccc2)ns1)N[C@@H]1CCCOC1
",3.1106,0.903752165079,2.8883340362646805
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C[NH+](C)CC1CCOCC1
",2.47362,0.850587787524,3.6522221294145267
"Nc1nc(N)nc(Cc2ccccc2)n1
",0.6268,0.756764406939,1.9373077162994436
"Cc1[nH]c(=O)n(C)c(=O)c1CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
",1.93442,0.546441816586,2.5757350069913105
"C[C@@H](NC/C(Cl)=C/Cl)c1ccccc1
",3.6562,0.8096491390889999,2.845862946552326
"CC[C@H](C)C[NH+](C)Cc1cc(OC)c2c(c1)OCO2
",1.4847,0.8545953060439999,4.157265891278594
"C[C@H]1CN(CC[C@H](O)c2cc(F)cc(F)c2)C[C@@H](C)O1
",2.4975,0.921308086725,3.2757831959714134
"CC(C)c1cc(NC[C@H]2CCC[C@@]23NC(=O)NC3=O)nc(C(C)C)n1
",2.5136,0.711751174229,4.249680057778075
"Cc1cc(OS(=O)(=O)c2ccccc2)cc2sc(=O)oc12
",2.93062,0.6870311410879999,2.461818587837646
"CC[C@@H](NC(=O)N[C@@H]1CCCc2ccc(F)cc21)c1c(C)nn(C)c1C
",4.00394,0.8369705565610001,3.2726031498447306
"COC[C@H](Cc1ccccc1)[NH2+][C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1
",1.9186,0.8278266234110001,3.925558708225456
"CCc1noc(CCCC(=O)Nc2ccc(N3CCOCC3)nc2)n1
",1.825,0.823474671135,2.3288248926571486
"CC1(C)CN(Cc2c([O-])[nH+]nn2-c2ccccc2)CCS1
",1.0874,0.86278798058,3.734718235816784
"C[C@@H]1CCCC2=[NH+][C@H](c3ccc(C(C)(C)C)cc3)C(=[NH2+])N21
",0.5499,0.792526845051,4.493558991688572
"Cc1nn(C)cc1CCC(=O)N1CC[C@H](C(N)=O)c2ccccc21
",1.6669200000000002,0.935309859596,2.9834685959197103
"NC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)sc2c1CCC2
",2.6699,0.584778875151,2.3239188768177783
"C[C@H]1CN(CCOc2ccccc2)CCO1
",1.7861,0.778931229147,2.232489844140032
"C[C@@](O)(Cc1cccc(O)c1)C1CC1
",2.0957,0.7726824291069999,2.737451672805829
"CCC(=O)Nc1cc(NC(=O)[C@H](C)Oc2ccccc2)ccc1C
",3.74952,0.824651301642,2.159273188342212
"COc1cccc(C[NH+]2CCC[C@@H](NC(=O)c3c[nH]nc3C3CCCCC3)C2)c1
",2.4433,0.7009346507430001,4.251162586427183
"CSc1ccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2cnn(C)c2)cc1
",3.3539,0.5156398181180001,4.12394597990302
"COc1ccc(C)c(NC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c1
",3.71256,0.876714732116,2.842620145862305
"O=C(Nc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C1CCCC1
",3.7813,0.661289509811,2.5443714830511706
"FC(F)(F)COCC[C@@H](CCl)c1ccc(Br)cc1
",4.7405,0.510710852822,2.9365725000509912
"O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2cccc3ccccc23)CC1
",4.6089,0.674192974954,1.922374467397038
"CCOc1ccc(C(=O)Nc2c(N)nc(SCc3ccc(F)cc3)[nH]c2=O)cc1
",3.4345,0.39516939905,2.3074773042604377
"CCc1nn(C)cc1C(=O)Nc1ccccc1OCCn1cc[nH+]c1
",1.9294,0.7181334244230001,3.285357005407412
"CC(=O)Nc1cccc(NCc2c(C)nn(-c3ccc(F)cc3)c2C)c1C
",4.50716,0.668048027507,2.1481985772226366
"CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1
",5.5805,0.262233117919,2.8699821686737224
"CCCOc1cccc(NC(=O)C[C@H]2OC(=O)c3ccccc32)c1
",3.7157,0.7991041611640001,2.5064830321000127
"Cc1noc(C)c1CCCNC(=O)Cc1c(F)cccc1Cl
",3.37544,0.8127954857940001,2.175224239910589
"CC[C@@H](CS)Cn1cc(Br)cn1
",2.6016,0.809653538074,3.4385523246348875
"O=C(c1c(F)cccc1Cl)N1CCN(C/C=C/c2ccco2)CC1
",3.5433,0.827568185736,2.3195465163646016
"C[C@H]1CCC[C@H](C(=O)c2ccc(Cl)cn2)C1
",3.744,0.7125369865379999,2.9298886741909413
"Cc1ccc([C@H](CN[C@@H](C)c2nccs2)[NH+](C)C)cc1
",1.98792,0.856303922887,3.9735779173109687
"CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)Nc2cccc(C#N)c2)O1
",1.31558,0.885346277508,3.1707646352779824
"CCC1(CC)[C@@H]([NH3+])C[C@@H]1OC
",0.8220000000000001,0.6588471222060001,4.827436131956813
"CCOC(=O)C(C)(C)c1nc(-c2cccc(C)n2)no1
",2.28072,0.797980680636,2.6182192918949347
"CCCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1Cl
",3.4099,0.6540342782199999,3.051951259524761
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)C(c1ccccc1)c1ccccc1)CC2
",2.0965,0.916534385149,4.6369982934017
"O=C(OCc1nnnn1-c1ccccc1)[C@H]1Cc2ccccc2S1
",2.4225,0.680587283739,2.8598056473904165
"C[NH2+]C1CCC([NH+](C)Cc2cn3ccccc3n2)CC1
",-0.1466,0.825100831941,4.960946717769682
"COCCCNC(=O)CCn1ncc2c(Cl)cccc21
",2.2325,0.7990713799089999,2.1319149856748383
"CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C2
",3.8425,0.842289207658,4.008732598270588
"O=C(CC[C@@H]1NC(=O)NC1=O)NCc1cn2cc(Cl)ccc2n1
",0.5921,0.708616165804,3.073240003656505
"Cc1nnc2n1CCC[C@H]2NC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",0.50842,0.72603140749,4.226165157392239
"C1=C([C@H]2CCCC[C@H]2[NH2+][C@H]2CCc3n[nH]cc3C2)CCCC1
",2.8896,0.821776353533,5.0195008276968025
"CCC[NH2+][C@]1(C(N)=O)CCc2ccc(OC)cc21
",0.2954,0.805933109898,3.9315332661420426
"Cc1cc([N-]S(=O)(=O)c2cnn(C(C)C)c2)ccc1[N+](=O)[O-]
",3.07472,0.612632885964,3.5776117535361696
"COC[C@H](C)NC(=O)C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
",1.4387,0.694742002472,2.951864416986112
"C[NH+](Cc1cnc(-c2ccsc2)s1)C[C@H](O)CN1CCOCC1
",0.5794,0.7782850138799999,4.2329749431138035
"C[C@H](NC(=O)C[NH+]1CCC[C@@H]1c1ccc[nH]1)C(=O)N(C)C
",-0.6726,0.7028604154829999,4.831893263597146
"C[C@H](NC(=O)Nc1ccc2c(c1)COC2)[C@H](O)c1ccc(F)cc1
",3.0995,0.796466434598,3.012591645366565
"CCCc1[nH+]c([C@H]2C[NH+]3CCN2CC3)nc(NCC)c1Br
",0.2977,0.8164856427480001,6.03035458250183
"S=c1[nH]c2cc(Br)cnc2n1[C@H]1CC[NH+](C2CC2)C1
",1.84849,0.8246374586220001,4.90181170646969
"O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCc2ccccc2C1
",4.2393,0.389223355607,2.4114027040668624
"COC(=O)c1cc(OC)c(OC)nc1OC
",0.894,0.7224286524500001,2.182914843863537
"C[C@](O)(CNC(=O)c1c(Cl)cccc1Cl)c1ccc(F)cc1
",3.77,0.8623890663700001,2.5405225819522705
"Cc1cc(C)c(O)c(NC(=O)[C@@H]([NH3+])Cc2ccccc2)c1
",1.8007400000000002,0.754409353868,2.976438468539857
"O=C1N=C(N2CCCCC2)S/C1=C/c1ccc2c(c1)OCCO2
",2.914,0.7348580783149999,2.383065564829037
"Cc1ccc(NNC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)nc1
",1.72272,0.722543009235,2.9351136327019027
"CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2cc(F)cc(F)c2)C1
",-0.5073,0.7753977347419999,3.5795007972967583
"O=C(Nc1ccc(C(=O)NCC[NH+]2CCCC2)cc1)C1=CSCCO1
",0.6384,0.7071814116840001,3.6110375375465047
"O=C(Nc1ccc(CN2CCCC2=O)cc1)[C@H]1CCCc2ccccc21
",3.8676,0.882542110747,2.5168277020834235
"O=C(CCCc1cc(F)ccc1F)N[C@H]1CCCN(c2cccnn2)C1
",2.8627,0.854180574973,2.7937399449984053
"COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1
",2.4689,0.55714061314,2.8074494666044174
"COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1
",4.2925,0.395617259006,2.150080890940229
"C[C@@H](c1ccccc1)[C@@H](O)[C@H](C)C[NH3+]
",1.029,0.748843301853,3.8110292376523134
"O=C(N[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1)C1CCCC1
",3.4221,0.663383530669,2.8929435580514435
"CC[C@@](C)(C[NH3+])[C@H](O)c1ccc(C)cc1
",1.68662,0.783132435366,3.727887548415756
"CCOC(=O)c1c(NC(=O)CC[NH+]2CCC(C)CC2)sc2c1CC[C@H](C)C2
",2.693,0.727643632125,3.8940851056318735
"O=C(NNC(=O)c1ccccn1)c1ccc(C(F)(F)F)cc1
",2.1752,0.837984498433,1.8909581617264808
"COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccncc2)O3)c1
",4.1527,0.618422462484,2.8055695902407347
"CC(C)[C@@H](O)/C=C\c1cc2c(cc1Cl)OCO2
",3.0988,0.8895953549369999,3.049678327064334
"O=C(Cc1cccc(NC(=O)c2cc3ccncc3cn2)c1)Nc1cccnc1
",3.4583,0.5383144092459999,2.262587636453352
"O=C(Cn1nnc2ccccc2c1=O)N(CCC(F)(F)F)CC1CC1
",1.9825,0.7997793973980001,2.4589000656080806
"CCc1cc(N2CCN(c3ccc(Cl)cn3)CC2)n2nccc2n1
",2.6667,0.7292713442309999,2.5049253314625464
"Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2)c(F)c1
",3.7921,0.6469003517499999,1.850282828358472
"O=C(NC1CCCCCC1)c1cc2c(s1)SCC2
",3.8489,0.8079369980769999,2.589890026862742
"C[C@H]1CN(c2ncccc2S(N)(=O)=O)C[C@H](c2ccccc2)O1
",1.6954,0.931135602265,3.078265770633012
"CCc1ccc(CCNC(=O)Nc2ccc(C(=O)N(C)OC)cc2)cc1
",3.2466,0.737157345492,1.9741599425721963
"COc1ccc2nc(CNc3ncnc4onc(C)c34)[nH]c2c1
",2.42322,0.596472634937,2.5348924710220526
"CC1(C)S[C@@H]2[C@H]([NH2+]Cn3nnc4ccccc43)C(=O)N2[C@@H]1C(=O)[O-]
",-1.867,0.689923761652,4.721510357998655
"C[C@@H]1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)[C@H](C)C1
",3.0502,0.835372171614,3.1486741652467707
"Cc1cc(CN2C[C@@H](C)S[C@H](C)C2)no1
",2.30882,0.7748365769419999,3.428536174789384
"CC[C@H](CSC)N(C)C(=O)NCC1(C(C)C)CC1
",3.2056,0.7600151243979999,3.710113586927641
"COc1ccc(C2=NN=C[C@H]2/C=C(/C#N)C(=O)NC(C)(C)CC(C)(C)C)cc1
",3.88088,0.580546502092,3.667768105460565
"CCC(=O)Nc1ccc([C@@H](C)NC(=O)NCC(=O)NC(C)C)cc1
",1.9199,0.6164438523129999,2.393967117512928
"O=C(/C=C/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1
",4.0471,0.262690836538,2.1139636204321715
"O=C(CCCN1C(=O)CCC1=O)NCC1(c2ccccc2)CCC1
",2.1537,0.7827472774680001,2.2711719442615124
"CCCS[C@@H]1CCC[C@H]1C#N
",2.82188,0.644011342899,3.710124058713041
"Cc1cc(C)n(C[C@H](C)CNC(=O)c2cnc(Oc3ccccc3)cn2)n1
",3.14834,0.685927060298,2.8362480137763613
"O=C(NCCC[S@@](=O)c1ccc(Cl)c(Cl)c1)C(F)(F)F
",3.1696,0.819427270176,3.0340928866301
"C[NH+](C)C(C)(C)C[NH2+]Cc1cc(Br)c2c(c1)OCCCO2
",0.5969,0.8235479348479999,4.219320808761083
"C[C@@H](Oc1ccc2[nH]ncc2c1)C(=O)[O-]
",0.0801,0.790148859439,3.195698827085913
"CC(C)(C)c1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])no1
",1.0988,0.85468852412,4.8591066389561615
"O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCCSc2ccccc21
",5.1443,0.423362304713,2.2934853089535667
"CC(C)(C)NC(=O)CNC(=O)N1CCC(OCc2ccccc2)CC1
",2.2919,0.859970449401,2.1272072801326867
"Cc1oc(-c2ccsc2)nc1CN1C(=O)NC2(CCOCC2)C1=O
",2.31252,0.862751431151,3.2219599551769353
"CC(C)c1ccccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1
",4.6201,0.7982143184839999,2.319888922480615
"CCOc1cccc([C@@H](C)NC(=O)N2CCN(c3ccccc3O)CC2)c1
",3.3837,0.831463640042,2.4611215402498883
"Cn1nc(-c2cccs2)cc1C(=O)NCCc1ccccc1
",3.1211,0.776459026383,2.018036097571372
"CC[NH+](C)C[C@H]1CCN(Cc2nnc(-c3ccccc3Cl)o2)C1
",1.7465,0.87990928463,3.8144887830052543
"Cc1cccc(-c2nc(Cn3cnc4onc(-c5ccc(Cl)cc5)c4c3=O)c(C)o2)c1
",5.02504,0.379414239694,2.5227681806983355
"C[C@@H](CNc1ncnc2c1c(Br)nn2C)c1ccsc1
",3.4029,0.766345123308,3.274730607201485
"CCCCn1c(SC(C)C)n[nH]c1=O
",1.872,0.767706402574,2.408684229416835
"CC[NH2+]C(C)(C)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-2.238,0.597250484903,4.777944855603756
"CC(C)CN1C(=O)N=C(N)[C@H]1c1ccc(F)cc1
",2.3156,0.894529861791,3.055601385451305
"Cc1cc(C)c(S(=O)(=O)N(C)C(=O)[C@@H](C)NC(=O)C(C)(C)C)c(C)c1
",2.30976,0.885206242626,3.025947713689406
"O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCOC2(CCCC2)C1
",3.4458,0.894259617607,3.0098764165268768
"C[C@@H]1CC[C@H](NC2=[NH+]CCCCC2)[C@@H]1C
",1.0637,0.6724617037899999,4.715473428800058
"CCc1c(C(=O)/C=C/c2ccc(NC(C)=O)cc2)oc2ccccc12
",4.8497,0.512823371919,2.2248917562199804
"COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ncccn2)CC1
",1.0377,0.6832687875929999,3.072377770163632
"Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)c1
",3.95354,0.665714976031,2.766250356418072
"O=C([O-])CCCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
",0.3068,0.585019732998,2.6518720379101204
"CC(Nc1ccccc1N)=C1C(=O)CC(C)(C)CC1=O
",2.9129,0.488856381638,2.4206568210324626
"C[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1-c1cncnc1
",3.4521,0.923185380751,2.7869208156447516
"C[C@H](CNC(=O)Nn1cnc2ccccc21)C[NH+]1CCCC1
",0.6042,0.77158293527,4.174877870413806
"C[C@@H](NC(=O)CCCc1nc2ccccc2s1)c1cccc(Cl)c1
",5.1498,0.635999950847,2.436766644140146
"CS[C@H]1Nc2ccc(NC(=O)CC3=c4ccccc4=[NH+]C3)cc2S1
",0.7441,0.769409108926,4.313709721063223
"CN(Cc1ccsc1)C(=O)c1cc2ccccc2[nH]1
",3.5016,0.759062948313,2.1709269854825592
"CC(C)Cn1nnnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
",3.9403,0.602694711153,2.5987001616285093
"COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1O
",3.0476,0.861201673894,2.2558430696771303
"COc1ccc(S(=O)(=O)NC(C)(C)C)cc1NC(=O)/C=C/C1CC1
",2.6767,0.7679385324250001,2.390565496297711
"CC1(C)CC(Nc2ncnc(N(CC#N)CC#N)c2N)CC(C)(C)[NH2+]1
",0.60726,0.679729583805,3.9646430913802617
"C[NH+](C)CCNC(=O)c1cccc(NC(=O)Cc2noc3ccccc23)c1
",0.8833,0.5873865440330001,2.8460408469529064
"CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1
",3.5161,0.5822756469179999,3.3758932639441688
"CCn1cc(C[NH+](C)C2CCC(NC(=O)OC(C)(C)C)CC2)cn1
",1.7536,0.8669544352159999,3.904981329454831
"CC(C)c1[nH+]n(C)c(N(C)C)c1CN[C@@H](C)Cn1cc[nH+]c1
",0.8225,0.836551591542,5.154967197336884
"NNc1nccc(C(F)(F)F)n1
",0.7809999999999999,0.500462146826,2.546052619100145
"[NH3+][C@@H]1CCC[C@@H](OCCc2ccccc2[N+](=O)[O-])C1
",1.707,0.654862634256,3.6411578603158437
"Nc1cc(N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)ncn1
",1.3168,0.75482983335,3.0058219572540623
"COc1ccc(C[C@@H](C)C[NH+](C)Cc2cc(=O)c([O-])co2)cc1
",0.6155,0.827744058035,4.387605741047213
"N#Cc1cccc(COC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1
",2.15828,0.780523823914,2.13655812158574
"N#C/C(=C/c1cccc(Cl)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
",4.69766,0.602693278976,2.4785454940314646
"Cc1cccc(CCNC(=O)[C@@H](C)[C@@H]2Sc3ccccc3NC2=O)c1
",3.40282,0.847827271356,3.0620264946075513
"O=C(OCc1cc(=O)n2ccsc2[nH+]1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
",3.687,0.567308510314,4.39436153217107
"COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(F)c(Cl)c2)cc1OC
",4.3019,0.6851010632019999,2.4342053140647426
"CCC[C@@H](C)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",2.2695,0.875165536354,3.6822205375053754
"CCOC[C@H]1CCCN(C(=O)c2c(F)ccc(OCC)c2F)C1
",3.2522,0.791913306544,2.7328423631239627
"CNC(=O)NCC(=O)Nc1ccccc1C(=O)NC(C)(C)C
",1.0824,0.6785152418629999,1.99173430894686
"Cc1ccc([C@H]2C[C@H]2C(=O)N2CCN(C)C[C@@H]2C)s1
",2.32252,0.8298337096080001,3.5405621971194035
"COc1ccc(CNC[C@H](O)c2ccco2)c(Cl)c1OC
",2.7734,0.8182020573729999,2.775808751325453
"Cn1cc(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)cn1
",1.6246,0.8409030331180001,3.57186687650141
"NC(=O)c1cc(Cl)ccc1NCc1cccc(F)c1
",3.1901,0.889054312763,1.7783366068046345
"Cc1ccc(F)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1
",2.78992,0.942320798405,1.6551205435090917
"CSC1=NCCN1C(=O)c1ccc(Cl)c(Cl)c1
",3.1682,0.7839074589749999,2.4417493968978388
"C[C@H]1CCC[C@H](NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[C@@H]1C
",4.1099,0.7133485758589999,2.9596112343001124
"O=C(NCc1ccnc(-n2ccnc2)c1)N1CCC[C@H]1CN1CCOCC1
",1.2735,0.8679169456810001,2.9946876866035335
"CCc1nn(C)cc1CNC(=O)N1CCO[C@@H](c2nccs2)C1
",1.7221,0.930511708708,3.3621785082288573
"Cn1cc(C[NH+]2CCC(N3CCCCC3=O)CC2)c(-c2ccncc2)n1
",1.0419,0.904925422929,3.5857238214474663
"Cc1nc(N2CCC(C(=O)N3CCCCC3)CC2)nc2cc3c(cc12)CCC3
",3.65582,0.778976737254,2.3965582013230744
"CC(C)N[C@]1(C#N)CCC[C@@H]([NH+](C)C2CCCCC2)C1
",2.03678,0.829881588237,4.9321884207466375
"C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1csc([N+](=O)[O-])c1
",2.7909,0.479348182513,2.8900587222113288
"CC[C@@H]1c2ccsc2CCN1Cc1nc2ccccc2c(=O)[nH]1
",3.494,0.7837922515019999,2.9436393995763144
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCCCC(=O)NC2CC2)C1
",-0.59,0.493985416095,3.915338832537378
"C[C@@H]1C[C@H](CC(=O)N(C2CCC(O)CC2)S(C)(=O)=O)CC(C)(C)C1
",2.9306,0.829864788818,3.732899493217244
"Cc1nc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n(C2CCCCC2)c1C
",2.78904,0.765508816673,3.2874166113831933
"C=CC(=O)N[C@H](C)c1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1C
",2.8005,0.834484790343,3.0928694564832986
"Cc1cc(F)c2c(c1F)[C@H](O)COCC2
",1.87932,0.718615907386,3.5174849702110786
"Cc1ccc2c(NC(=O)[C@@H](C)Oc3ccccc3)cccc2n1
",3.94922,0.766716131673,2.201480606130953
"COc1cc(F)c(S(=O)(=O)NCc2cc3ccccc3o2)cc1OC
",3.0676,0.717760562393,2.1889037636491704
"COc1ccc(-c2ccnc3c(-c4ccc(Br)cc4)c(C)nn23)cc1OC
",5.15142,0.437103075071,2.2111569308689902
"CN1C(=O)C[C@@H](Nc2nc3ccc(Cl)cc3s2)C1=O
",2.1189,0.865491937902,2.7959345978981585
"COc1cc([C@H](O)C2CCCCCC2)ccc1Cl
",4.3524,0.791295100008,2.423821664332088
"COCCO[C@@H](C)C(=O)Nc1c(F)cccc1Br
",2.5782,0.817791186097,2.5953184969112737
"Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccc(Cl)cc5)C4)nc32)cc1
",3.09302,0.446371585537,3.0189964551742543
"O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1
",2.6488,0.45934611713,2.1422273146836184
"Cc1ccc(S(=O)(=O)O[C@@H]2CCCCCCCC[C@@H]2O)cc1
",3.56422,0.8417907658339999,3.273909455732845
"CC(=O)N1CCN(c2ccc(OC[C@H]3CCC[NH2+]C3)cc2)CC1
",0.7073,0.904793202074,3.36601322276805
"Nc1nc(-c2ccccc2)nn1C(=O)c1cccnc1
",1.6108,0.766889316075,2.149209694595683
"CCCOc1ccc(NC(=O)C2(C#N)CCCC2)c(C)c1
",3.8063,0.867647834696,2.2839002045260437
"CC(=O)Nc1ccc(S[C@@H]2C[C@@H](C)CC[C@@H]2C#N)cc1
",4.06548,0.8784293228,3.3577892449224627
"CN(C[C@@H]1CCC[NH+](C)C1)C(=O)NCc1cc(=O)[nH]c2ccccc12
",0.5942,0.774993752411,3.99618164086974
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)o1
",3.2205,0.408555220599,2.2715193356175067
"COC(=O)[C@@H](C)[C@H](C)S(=O)(=O)c1ccccc1F
",1.797,0.79099046891,3.087472351512102
"Nc1cc([C@H]2CCC[NH2+]C2)nc2cc(-c3ccc(F)cc3)nn12
",1.5584,0.760955992309,3.807004956407544
"Cc1cc2c(=O)cc(-c3ccc(F)cc3)oc2c(C(=O)[O-])c1C
",2.57944,0.7273472167180001,2.6554144982485592
"CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
",3.3741,0.50521966091,2.101411500299559
"Cc1ccc(-n2nc(O[C@@H](C)C(=O)Nc3cc(Cl)ccc3C)ccc2=O)cc1C
",4.21716,0.6546894944120001,2.6941095309021232
"O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCC[C@@H](n2cccn2)C1
",2.7157,0.787280186048,2.820257054310144
"COc1cccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(N)n2)c1OC
",5.077,0.499512706403,2.0332649215212246
"CCc1ccc([C@@H]2COCCN2Cc2nc(CCC(C)C)no2)o1
",3.3871,0.758577501489,3.2893004234043595
"COc1ccccc1CCN1Cc2cc(NC(=O)c3ccccc3OC)ccc2OCC1=O
",3.9198,0.575495118573,2.252770276167352
"C=C(C)CNC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1
",3.5410000000000004,0.792036270738,2.8516473677187726
"COC1CC[NH+](CC(=O)N(Cc2ccc(C)cc2)C2CC2)CC1
",1.17972,0.86540938155,3.3870311339205803
"COCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(Cl)cc3)ccc12
",3.5802,0.742178550934,1.9693481886054047
"Nc1nn(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc12
",2.8803,0.451303202985,2.421087228595136
"CSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl
",2.8708,0.8347446339669999,3.9422930137847256
"COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
",1.3706,0.700047265465,2.6609869937674397
"CN(C)c1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1
",2.83308,0.498118633943,3.7535133501281663
"CCS[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc([S@](C)=O)cc1
",2.5517,0.8739586699330001,4.5820045283232735
"C[C@@H](CNC(=O)Nc1cnn(-c2ncccn2)c1)c1ccc(F)c(F)c1
",2.8657,0.728903282322,2.9194331840836423
"CCN(CC)C(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(C)=O)CC1
",2.051,0.8287195565719999,2.691205955834304
"Cc1ccc2c(CS/C(N)=[NH+]/C(C)(C)C)cc(=O)oc2c1
",1.52842,0.5060951548839999,3.2251699362216435
"COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1
",4.5092,0.308718401568,3.2825823349409617
"COC(=O)NCC(=O)NCc1cn2cc(Br)ccc2n1
",1.069,0.88299969489,2.4084880481386897
"CCOc1ccc(S(=O)(=O)NCc2ccco2)cc1C(C)C
",3.2802,0.8344610308879999,2.10281339501778
"CCn1nc(CC(C)C)cc1C(=O)Nn1cnnc1
",1.0769,0.885859413472,2.9537575066594957
"CCCC[C@@H](C(=O)OC)[C@@](C)(O)c1ccccc1Cl
",3.5269,0.7942161993369999,3.066417739652195
"CC(C)[NH+]1CCC(CC(=O)N[C@H](C)c2nnc(N)s2)CC1
",0.3909,0.750157044074,4.308462341218903
"CCCC(=O)N[C@@H](C)c1cccc(Br)c1
",3.4264,0.873503112958,2.175910861393069
"CC[C@H]1c2ccccc2CCN1C(=O)Cc1ccc(OC)c(OC)c1
",3.7823,0.807087512177,2.463993960400444
"Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)Cc1ccc(Cl)cc1
",3.2956199999999995,0.92597970046,3.2808868961978566
"CCn1c(S[C@H](C)c2c(F)cccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",4.2086,0.488281351027,2.9614555808878027
"O=C([O-])c1cccc(S(=O)(=O)Cc2cccc(O)c2)c1
",0.7296,0.911057994324,2.434740131055774
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1c(Cl)c2ccccc2n1C
",3.2933,0.850804648733,3.071278307080618
"Cc1nn(C)c(=O)c(C(=O)N[C@H](C)CC(=O)[O-])c1C
",-1.34456,0.766919033959,3.331277289169152
"O=C(CN1C(=O)[C@H]2CC/C(=N/O)C[C@@H]2C1=O)N1CCCCC1
",0.6142,0.468251142157,3.2781803302229147
"Cc1sc(NC(=O)c2ccc(Cl)s2)c(C#N)c1-c1ccccc1
",5.5624,0.648261274855,2.269186400192769
"C[NH+](C)CCC[S@@](=O)C(c1ccccc1)c1ccccc1
",2.0593,0.834245647256,3.581669768274605
"Cc1cccc(OCCn2c([C@@H]3CC(=O)N(C4CC4)C3)nc3ccccc32)c1
",3.90202,0.634791577548,2.72340292327433
"Cc1nn(C)c(NC(=O)N[C@@H]2C[C@@H]2C)c1-c1ccc(Br)cc1
",3.68792,0.8499900257790001,3.055875863721674
"C[C@H](NC(=O)c1oc2ccccc2c1CS(C)(=O)=O)C1CCCCC1
",3.676,0.8552439276880001,2.8459037576454516
"O=C(c1ccsc1)N1CCC[C@H]1c1nnc2ccccn12
",2.7681,0.726579932548,2.876042224850288
"CCOc1ccc(NC(=O)C[NH+]2CCC(Cn3nc(C)cc3C)CC2)cc1
",1.83224,0.785956520052,3.2639357520478107
"COc1cccc2c(SCC(=O)N/N=C/c3ccccc3)cc(C)nc12
",3.79422,0.397616706912,2.211366104848276
"C=CCN(C(=S)Nc1cccc(Cl)c1)c1ccccc1
",4.7294,0.620392175304,2.0865384674562133
"COc1cc2c(cc1OC)[C@]13CC[NH+]4CC5=CCO[C@@H]6CCN2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43
",1.166,0.790193056842,6.639656012173326
"CC(=O)c1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1
",3.2007,0.536318353288,2.037582005407412
"CC(=O)c1ccc(OCC(=O)/N=c2/[nH]nc(-c3cccc4ccccc34)[nH]2)cc1
",3.2669,0.505704455359,2.6963094270157306
"CCCCc1ccc(C(=O)c2cnccc2C)cc1
",3.96362,0.72877026807,1.8189002255758009
"C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC
",4.30574,0.35927378296499995,2.563229314462125
"C[C@H]1CN(c2ccc(N)c(OCC3CC3)n2)CCO1
",1.6777,0.902492820001,2.919369963161825
"CC1=C2C(=O)CCCC2=N[C@@H]1C(=O)N(C)Cc1ccc(OC(F)F)cc1
",3.1391,0.7976418581199999,3.3960864065368654
"Cc1nc(-c2cccc(C(=O)N(C)[C@@H](C)Cc3ccsc3)c2)cs1
",4.88322,0.6241906884089999,2.822180445045124
"CCc1ccsc1CNC(=O)CCc1ccc(OC)cc1
",3.5681,0.828350583958,2.101335928124477
"Cc1noc(-c2cccn3c(=O)n([C@H](C)C(=O)NCc4cccs4)nc23)n1
",1.79332,0.5661047361020001,3.2922917700201184
"Cc1c(C(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2)nc2cccc(Cl)n12
",4.7469199999999985,0.443183702751,2.47442060527219
"COC(=O)[C@H](C)N1CCN(C(=O)c2cccc(O)c2)CC1
",0.7115,0.845402434735,2.395293906205639
"CCOC(=O)C[C@H](C)CNC(=O)Nc1c(F)cccc1F
",2.6756,0.790524333835,2.5865442622017305
"COc1cccc([C@H]2Nc3ccc(NC(C)=O)cc3[C@H]3C=CC[C@H]32)c1O
",4.1857,0.6977255565430001,3.3662489369156843
"Cc1ccc(-c2n[nH]cc2CNc2ccccc2C[NH+]2CCSCC2)o1
",2.72192,0.6222947756930001,3.907953964988137
"COc1cc(OC)c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OC
",3.3922,0.753594572258,2.171159528271588
"Cn1ncc(NC[C@@](C)(O)c2ccsc2)c(Cl)c1=O
",1.8148,0.909730490467,3.396788996692397
"C[C@H]1CC(Nc2cccc(N(CC(N)=O)Cc3ccccc3)c2)C[C@H](C)O1
",3.5464,0.766703605432,3.105212734107205
"O=C(NCCc1ccccc1)Nc1c[nH]c2ccccc2c1=O
",2.8923,0.687502506199,1.929462161033536
"O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)o1
",4.0181,0.733865471289,1.9209823515013296
"[NH3+][C@@H](CCC1CCCC1)c1ccc(Br)o1
",3.2955,0.882507490298,3.6236819857876768
"C[NH+](C)Cc1cccc(CNC(=O)NC[C@@]2(O)CCCc3ccccc32)c1
",1.3544,0.628770421156,3.5560987630271104
"CCCc1nnc([S-])n1CC(=O)N(C)[C@@H](C)c1cc2ccccc2o1
",3.1022,0.626405243472,3.4606769444586387
"CCCNc1nnc(S[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)s1
",3.1658,0.573982867787,3.103036863975742
"COc1cccc(N2CCN(C(=O)Cn3cc4c(n3)CC[C@@H](C)C4)CC2)c1
",2.3653,0.832043982062,2.8373024055384453
"Cc1cc(NC(=O)c2cn(C)nc2-c2cccs2)ccc1N1CCSCC1
",4.2625199999999985,0.6843326908670001,2.492962056512578
"C=CCN(C(=O)c1cn2ccc(C)cc2n1)[C@H]1CCS(=O)(=O)C1
",1.45802,0.802210063582,3.283676978508576
"CCCCO[C@H]1C[C@@H](N(C)C(=O)[C@@H]2COCCO2)C1(C)C
",1.844,0.7069696760799999,4.00548318402155
"C[C@H](S[C@@H]1NN=C(C2=NC=CC2)O1)C(=O)NCc1cccs1
",2.0613,0.8374646356190001,4.4156330752601365
"O=C(OCCO)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1
",2.5295,0.860738369481,2.5869046119758554
"CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1
",4.2082,0.560862096422,2.6770107503212373
"C[C@H]([NH2+]Cc1cc(F)ccc1F)c1ccoc1
",2.3824,0.870843534643,3.8372783066060685
"Cc1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)CC3)C2=O)c(Cl)c1
",1.4776200000000002,0.84586341227,2.731870140643643
"Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)c1cnc2n(c1=O)CCS2
",2.5344,0.646665395732,2.8111125752246355
"C[C@H](CCc1cccc(F)c1)C(=O)NNC(=O)Cc1ccc(Cl)cc1
",3.4379,0.757134522139,2.4763736477553437
"CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1
",4.2595,0.785891452797,2.843814507764897
"CCn1c([C@H](C)NCc2ccc(F)cc2C(F)(F)F)nc2ccccc21
",5.0649,0.614358962528,2.719574868075327
"CCOc1ccc(CN2CCO[C@H](c3ccc(C)o3)C2)cc1OC
",3.56882,0.789841644393,2.7123091190565347
"C[C@@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)c1ccc(N2CCCC2=O)cc1
",3.1166,0.8481593495890001,3.0006533204283485
"O=C1OCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2c1cccc(C(F)(F)F)c1
",4.1759,0.547925240608,2.9152153493098325
"COC(=O)CC1CC[NH+](Cc2ccc(-n3cncn3)cc2)CC1
",0.6253,0.837266216099,3.5027200255570716
"COC(=O)c1ccc(NC[C@H]2CCCC[C@H]2C)c(F)c1F
",3.9896,0.824063448584,3.0178192038901632
"Cc1nn(C)c2c1nc(N)n2CCc1ccco1
",1.49612,0.765668289113,2.8631321680733617
"C[C@H](NC(=O)NCc1ccc(Cn2cncn2)cc1)[C@@H](C)c1ccccc1
",3.3178,0.664302124578,2.9197690009173165
"Cc1c(C(=O)NCCC(=O)NCC2CCCCC2)cn2nc[nH]c(=O)c12
",1.14742,0.727813403168,2.7617195102536805
"O=C(N/N=C/c1ccc(Br)cc1)[C@@H](c1ccncc1)N1CCOCC1
",2.3677,0.615602476929,2.8100638961370965
"Cc1cccc(O[C@H](C)C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.60922,0.8650060494640001,3.4044107142291735
"Cc1cccc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1
",-0.12518,0.473159772786,4.8798677603508755
"CCCCNC(=O)c1cc2nc(OC)ccc2[nH]1
",2.1014,0.7982260486499999,2.1834489101548105
"CN(C)C(=O)C[NH+]1CCC(NC(=O)N[C@@H]2CCCC[C@H]2CO)CC1
",-1.0278,0.542275408082,4.358780488481306
"C[NH+](C)CCS[C@@H]1CCCN(Cc2ccccc2)C1=O
",1.0553,0.859563300279,3.6788925505213235
"CNS(=O)(=O)CC(=O)N[C@@H](C)c1ccc(C)c(F)c1
",0.8605200000000001,0.856730151274,2.68510339905926
"O=C(Nc1ccccc1N1CCCC1)c1ccc(-n2cncn2)nc1
",2.5148,0.79217027816,2.1420483255737324
"CCc1ccccc1OCC[NH+]1CCC(c2nnc3ccccn23)CC1
",2.133,0.7426414668699999,3.3952039150380866
"Cc1ccsc1CNC(=O)[C@H](C)CCc1ccccc1F
",4.08072,0.824006374836,2.6603529495001603
"O=C([O-])c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)(F)Cl
",2.5427,0.63647486142,2.9929276012185864
"O=C(NCCSc1ccc(Cl)cc1)NCC1CC1
",3.1413,0.613923023403,1.993447100200061
"C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccc(Br)c1
",4.01368,0.814016771145,2.5735941204138086
"Cc1ccc(C(=O)[C@@H]2CCC[C@H]2C(=O)[O-])c(C)c1
",1.65234,0.767127367963,3.2962071789946497
"COC[C@H](C)CC(=O)Nc1ccc(C#CCO)c(C)c1
",1.94992,0.8120652087319999,2.845619705471636
"COc1ccc(-c2cc(C(=O)Nc3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
",2.5656,0.689333935624,2.8560004298826587
"O=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)nc2ccccc12
",4.7413,0.376556915489,2.359552809393456
"Cn1ccnc1[C@H](O)C1CC[NH+](C[C@H]2CC=CCC2)CC1
",1.1047,0.826441026604,4.7784427852268605
"CCC[NH2+]C/C(=C\c1ccc(Br)cc1)C(C)C
",3.4619,0.757790282072,3.4875965327407203
"C[C@@H]1C[C@@H](N[C@@H](CO)c2cc(F)c(F)c(F)c2)C[NH+]1C1CC1
",0.935,0.717878517736,4.857228747805861
"Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2n[nH]c([O-])n2)n1
",2.04382,0.5294599701439999,3.0065023692074084
"Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
",4.46232,0.6396752390339999,1.7887310698248822
"COc1cc(NC(=O)CO/N=C/c2ccccc2F)cc(OC)c1
",2.8321,0.620868898603,2.1522742067049503
"CN(Cc1ccc(OC(F)F)cc1)C(=O)COc1ccc2c(c1)CCC(=O)N2
",3.2101,0.776476503849,2.2995537958798007
"CC[C@H]([NH3+])Cc1nc(C)ccc1OCc1ccccc1C
",2.84044,0.880686680528,3.2195380863971605
"Cc1ccc(NC(=O)N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc1
",0.94972,0.8593511033679999,2.5274650604297393
"Cc1nc(NCc2ccccc2)ncc1C(=O)NCc1ccc2c(c1)OCO2
",3.05582,0.6798105080210001,2.1396512594844257
"CC(C)(NC(=O)[C@H]1COc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
",3.1974,0.674212393382,2.7747839774256704
"Cc1cc(NC(=O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
",1.91162,0.6779790704009999,3.1439621160913616
"COc1cc2ncn(CCC(=O)Nc3cccc4ccccc34)c(=O)c2cc1OC
",3.5957,0.518662203341,2.082572064938549
"O=C(Cn1ccc(=O)c2ccccc21)N1CC[NH+]2CCCC[C@@H]2C1
",0.2811,0.8821095532709999,4.180374980854607
"C[C@H](C(=O)NNC(=O)c1cccn1C)c1ccc(Br)s1
",2.4138,0.83014700869,3.081064740436672
"O=C(Nc1nncs1)N(Cc1cccc(F)c1)C1CC1
",2.8737,0.935054687659,2.3400348237315183
"Cc1ccc(NC(=O)[C@](C)(N)C(F)(F)F)c(C)n1
",1.91664,0.859250518443,3.1491225102891995
"O=C(C1CCCC1)N1CCN(c2ccc(-n3cccn3)nn2)CC1
",1.5011,0.863233997738,2.3063742991146117
"C[C@H]1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1
",3.3523,0.560637000467,2.839507585358044
"CCn1cc(CC(=O)N2CC[C@@H](C[NH+](CC)CC)C2)c2ccccc21
",1.9769,0.823550815424,3.6390468314730313
"COC(=O)c1ccsc1NC(=O)C(=O)N[C@H]1C[C@H]1C
",0.9978,0.6485887043509999,3.0768159296974438
"C[C@H]1CC[C@@H]([NH+]2CCC[C@@H]2c2ccco2)C1
",2.188,0.81094708488,5.1606120165402665
"Cc1cccc(-n2c(SCC3=NC(=O)[C@@H]4SC=CC4=N3)nnc2-c2ccccc2Cl)c1
",4.99702,0.475051451679,3.618431389906372
"C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)[NH+]1CCN(c2ccc(O)cc2)CC1
",3.3248,0.394660168814,3.5232631843213955
"Cc1csc([C@@H]2CCCN(C(=O)COC3CCCC3)C2)n1
",3.11672,0.846925602249,2.8574236144284515
"CC(C)[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)N1CCCC1
",3.8642,0.791837368204,3.024315965407114
"C[NH+](Cc1ccc(OC(F)(F)F)cc1)C[C@H]1CCOC1
",1.6364,0.8982251987790001,4.015714730497783
"COc1cccc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)c1
",3.2801,0.488080651478,2.3199627945114885
"Cn1cc(CN2CCOCC23CCC3)c(-c2ccncc2)n1
",2.237,0.8735462346170001,3.2957920531061147
"COc1cc(C(C)(C)CC(C)(C)C)cc(C[NH+](C)C)c1O
",2.7591,0.870568665449,3.4330205435090937
"C[C@@H](CCc1cccc(F)c1)C(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1
",4.68468,0.6682837699899999,3.344077770646466
"CC[C@@H](NC(=O)c1cnc2ccc(C)cn12)[C@@H]1CCCO1
",2.33012,0.939870009635,3.3823330500440107
"CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(C)cc1C
",3.78094,0.618219346556,2.09501826953033
"O[C@@H](C[NH+]1CCC(c2nc3ccccc3o2)CC1)c1ccccc1F
",2.4628,0.765979233046,3.794572852933725
"C[C@H]1CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)C1
",2.2412,0.739228444944,2.883705072921656
"O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
",3.4992,0.495967753467,2.1065175244531247
"O=S(=O)(Cc1ccc(Cl)cc1)NC[C@H](O)c1cccs1
",2.5545,0.8528283171529999,2.6600474377393692
"Cc1cc(NC(=O)CC2CCCC2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.06992,0.922664910654,2.9534219616048745
"CCOc1ccccc1C(=O)N[C@H](C)c1noc(Cc2ccccc2)n1
",3.5501,0.687481893223,2.536286406536865
"CC[NH2+][C@@H](Cc1cccc(OC)c1)[C@H]1CN(C)CCO1
",0.5202,0.841344014056,3.9465630387684603
"Cc1ccc(CN(C)C(=O)Cc2cccc3cccnc23)c(C)c1
",4.05274,0.700286043319,2.061078957836173
"C[C@H]1C[C@@H](C)C[NH+](Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)C1
",2.8748,0.7854989652869999,4.102409643776392
"CC(C)[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)N1CCCC1
",1.4669,0.8782867576469999,2.3506286559744662
"CN1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1
",2.7612,0.609126703602,3.8564495253912203
"C[C@H](C(=O)NCc1ccccc1Cl)S(=O)(=O)c1nnc(N(C)C)s1
",1.7361,0.8159442505560001,3.0612324429567157
"COc1ccc2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc2c1
",4.172,0.493602756221,2.141045466945874
"Cc1nnc2n1CCC[C@@H]2NC(=O)/C=C/c1nc2ccccc2s1
",2.86072,0.739288903871,3.1500651056786073
"O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(NCc2ccccc2)c(Cl)c1
",5.0025,0.51293712595,2.006179672652445
"COc1cccc([C@@]2(CC(=O)N(C)Cc3nc4ccccc4s3)CC(=O)N(C3CCCC3)C2=O)c1
",4.2929,0.441841791682,3.143566364477918
"COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCCC1
",2.8711,0.861423671936,1.90415340937936
"O=C1CCCC2=C1[C@H](c1ccccn1)c1c(O)n[nH]c1N2
",2.0748,0.7477842982940001,3.5581320633565716
"CC1CCC(CN2C[C@H]3OCCN(C)[C@@H]3C2)CC1
",1.8275,0.750587396497,3.4216395301599687
"COc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C
",3.1265,0.44023811,2.9281726386101674
"CCOc1ccc(C(=O)OC)c(F)c1
",2.011,0.7002297392769999,1.6368121646395046
"CCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C1CCCCC1
",2.9587,0.793388483249,2.7840066478863363
"Cc1[nH]nc2cc(Cl)nc([O-])c12
",0.99332,0.627161612049,3.5448072956735714
"Cc1nc2cc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)ccc2o1
",3.68862,0.742955464581,2.214434412540584
"CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3cccc(Cl)c3)C[C@H]2C(=O)NC)CC1
",0.0496,0.6287743877699999,5.0733302166246865
"CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1cccc(F)c1
",4.7226,0.738503420934,2.9226905712189186
"C[C@@H](Cc1ccccc1)C(=O)OCCc1cccnc1
",3.0461,0.7479884221459999,2.3369167442948817
"CN(C)C(=O)Cc1ccccc1NC(=O)CCSc1ccc(Cl)cc1
",4.0916,0.712534661719,2.031844862550269
"Cc1cc(-c2cnc(N3CCC(C)CC3)nc2C2CCN(C(=O)[C@H]3CCCO3)CC2)on1
",3.56132,0.702660473539,3.2685288331664135
"Cc1ccc(CCC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)o1
",2.34342,0.882080650173,2.7758985122720152
"Cc1nc(CNC(=O)NC2CCCCC2)cs1
",2.5834200000000003,0.8674619989569999,2.090904572421403
"Cc1cc(CC(CO)(CO)C(C)C)n(C)n1
",0.89802,0.795827574591,3.0973891346889917
"O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1ccc[n+]([O-])c1
",1.5985,0.6551914769870001,2.127770305518212
"CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(Cl)c3)c2C)C1=O
",5.10944,0.407268155582,2.5200968592037967
"CC(C)(C)NC(=O)c1cccc(NC(=O)Nc2ccccc2)c1
",3.8589,0.779616645842,1.6906224652815265
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CC(C)(C)c1ccccc1
",3.2023,0.835825456231,2.9453925198933657
"CCCC[C@@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1
",3.4455,0.8105237657,3.1460354199881966
"CCCc1nc(C(=O)NOC)n[nH]1
",0.0484,0.665723354975,2.9041512884703646
"COc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)cc1OC
",4.4920800000000005,0.464197631746,2.192266618465716
"COc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
",3.9091,0.7109289564769999,2.2726717595536208
"O=C([O-])CC1=c2ccccc2=[NH+]C1
",-3.3089,0.52502515616,4.50621854418762
"C[C@H](CCCO)NC(=O)c1cc(C2CC2)on1
",1.4428,0.793980675202,2.8839104056240714
"Cc1cccc(SCc2cccc(C(N)=O)c2)c1N
",2.96842,0.657379551075,2.066044008836565
"[NH3+][C@@H]1CCC[C@@H]1c1nnc2ccncn12
",0.0023,0.730935440803,4.182776184779394
"[NH3+][C@]1(C(=O)[O-])CC[NH+](Cc2ccccc2O)C1
",-3.0886,0.539450998395,5.294004031092331
"Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(C)c12
",1.28106,0.619446796197,3.7441035040055097
"CCCCc1noc([C@H](C)[NH+]2CCC(CNC(C)=O)CC2)n1
",0.9042,0.796812234031,4.152675311480806
"CCOc1ccc(CCC2CCN(C(=O)c3cccnc3-n3cncn3)CC2)cc1
",3.5460000000000003,0.586821058109,2.334717039731199
"CC[C@H](C)[C@@H](NC(=S)Nc1ccccc1)C(=O)[O-]
",1.1376,0.7916243987649999,3.1034291570166275
"Cc1ccc2o/c(=[NH+]\c3ccc(S(N)(=O)=O)cc3)c(C(=O)Nc3ccc(F)cc3)cc2c1
",2.09302,0.441451399889,2.983261742395936
"CCc1noc(C)c1C(=O)Nc1ccnn1[C@H](C)CC
",2.96522,0.902027408928,3.027371873303805
"CN1CCO[C@H](C[NH2+][C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
",1.0952,0.840333681003,5.5210914125217885
"Cc1cc(C)cc(Nc2c(F)c(F)nc(F)c2F)c1
",3.99844,0.635510927076,2.5215231516693137
"C[C@@H](CCc1ccccc1)CC(=O)N1CCN(CC(=O)N(C)C)CC1
",1.8778,0.762615482106,2.4955268345685284
"Cn1cc[nH+]c1CNC(=O)CCc1cc(Cl)ccc1Br
",2.5041,0.876906124421,3.339006454732097
"CCOCCN(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1
",4.1688,0.7301616251880001,2.6856904178576895
"CCCS(=O)(=O)NCC1CCN(C(=O)c2ccno2)CC1
",0.8562,0.853251815719,2.546611025908049
"C/N=C1\S/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1C
",2.1942,0.7797787487090001,2.536864506701644
"COC(=O)CCN(C)C(=O)c1ccc(C(C)(C)C)cc1
",2.6192,0.7923496163439999,1.9050202946657464
"C[C@H]1CN(Cc2ccccn2)CC[C@@H]1[NH2+]Cc1ccc(C(N)=O)o1
",0.7475,0.832063609887,3.998542501160388
"C[C@H](NC(=O)CC1CCC1)c1ccc(OCc2cccnc2)cc1
",4.0280000000000005,0.806356874865,2.3890515939729227
"C[C@H](NC(=O)NCc1ncn(C)n1)[C@H](O)Cc1ccccc1
",0.6064,0.7423435098260001,3.272304647840781
"C[C@@H]1C[C@@H]1c1ccc(C[NH+](CCCC#N)C2CC2)o1
",2.25408,0.764799937867,4.867598481589651
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)CCc2c(F)cccc2F)C1
",1.0792,0.848838276303,3.86488631264348
"Cc1cc(NC(=O)c2cccc(C#N)c2)ccn1
",2.514,0.871045457739,1.9042561499738169
"CC(C)C[C@H](NC(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1
",3.9708,0.765087203167,2.6365098463512524
"CCOCc1ccccc1CNC(=O)c1cc2cc(Cl)ccc2nc1C
",4.663119999999998,0.6573413363270001,2.110403917738088
"Cc1ncsc1CCNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1
",2.68812,0.840825378545,2.8201394210898805
"CN(Cc1csc(-c2cccs2)n1)C(=O)[C@H]1CC=CCC1
",4.1863,0.7610332329549999,3.0621741818937736
"COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(N(C)C)cc2)cc1
",3.3068800000000005,0.66574254453,1.982573332118605
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)c1cccc(-c2ccoc2)c1
",0.8952,0.870264754715,3.728735206013056
"CCC[NH2+]C1CCC(O)([C@@H]2CCCc3ccc[nH+]c32)CC1
",1.5677,0.876578954097,5.166428658564644
"C[C@@H]([NH2+]CC1CC[NH2+]CC1)[C@H]1CCCO1
",-0.9093,0.655461448468,5.750170240723449
"Cc1ccc([C@@H](CNC(=O)COc2ccccc2)[NH+]2CCCCC2)o1
",1.89312,0.812216468354,3.710232705410016
"CC(C)[C@H](N[C@H]1C[C@H](C)Sc2sccc21)c1nc(C2CC2)no1
",4.9208,0.7944581116399999,4.2860725420314845
"Cc1[nH]c2ccc(C(=O)Nc3ncc(C(F)(F)F)cc3Cl)cc2c1C
",5.10424,0.635028235558,2.313086077805602
"Cc1cc(C)n(CC(=O)N2CCC[C@@H](N(C)C(=O)c3nccc4ccccc34)CC2)n1
",3.2014400000000003,0.6413751168890001,2.8924090472490285
"COc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCc5ccc(Cl)cc5)CC4)nn23)cc1
",3.9861,0.436913776012,2.2934384350803594
"CCOc1ccccc1NC(=O)COC(=O)c1ccco1
",2.4738,0.825859630961,1.8122166973552452
"C[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccccc1)NC(=O)[C@@H]1C[C@@H]1c1ccccc1
",3.2147,0.782399866913,3.3685324268662624
"COc1cccc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)c1
",2.77162,0.6761095285850001,2.2619946768997186
"C[NH+]1CCN(c2cc(CNC(=O)Cc3ccc(F)cc3F)cc[nH+]2)CC1
",-0.0275,0.8081745458949999,4.070746121480292
"C[C@@H](Sc1nc2ccccc2s1)C(=O)NCC(C)(C)c1ccncc1
",4.2659,0.630966585451,2.828602194419945
"O=C(/C=C/c1ccccc1Cl)Nc1ccc(N2CCCC2=O)cc1
",4.1187,0.8187997587279999,1.9959578876020565
"Cc1cccc(-c2ncc(CNCC3=CC=C[C@@H]4N=CC=C34)cn2)c1
",3.41722,0.8962097387469999,3.557563454705149
"CS[C@H]1CCC[C@@H]1NC(=O)NC[C@H](C)CN1CCOCC1
",1.538,0.7878412138969999,3.5739366853478085
"O=C([O-])c1ccc(CN[C@H]2CCCNC2=O)nc1
",-1.1867,0.736535320944,3.2970958724768837
"Cn1cc(/C=C(/C#N)c2nc3cccnc3[n-]2)c(-c2ccncc2)n1
",2.44668,0.536511748795,3.5586763152072014
"O=C(N[C@H]1CCc2c(O)cccc21)c1ccncc1
",2.2045,0.865733310373,2.540960406052269
"CCCCCOC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O
",3.69732,0.6352391181170001,2.0279236053257144
"CN(C(=O)CCOC1CCOCC1)c1cc(Cl)cc(Cl)c1
",3.5419,0.8082636344959999,2.473676997224868
"C[C@@H]1SCC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
",2.7003,0.742646998109,2.8179158153488526
"C[C@@H](O)CC[NH2+][C@H]1CCCC1(C)C
",0.8994,0.682459231946,4.840339948851435
"CCC(CC)[C@H]1C[NH+]=C(N)N1c1ccccc1Br
",1.4692,0.892999509279,4.027642189218964
"CCCn1c(=O)c2ccccc2n(CC(=O)NCc2cccnc2)c1=O
",1.2846,0.732461647647,2.063798512332683
"CCCC(=O)N1CCC(C(=O)Nc2cccc(-c3nnnn3C)c2)CC1
",1.8543,0.8882433340770001,2.198345705679877
"O=S(=O)(Cc1csc(-c2ccco2)n1)c1nncn1C1CC1
",2.3034,0.710996246107,2.92176071982412
"O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1[N+](=O)[O-]
",2.9623,0.632634248897,3.522793570311453
"Cc1ccc(N2CCC(=O)Nc3cc(Br)cnc32)cc1
",3.63282,0.844748599855,2.3686429208975106
"COc1cc(OC)cc(C2(O)CCC3(CC2)OCCO3)c1
",2.2085,0.928569344888,3.0986905375053735
"CCOC[C@H]1CCC[NH+](Cc2ccco2)C1
",1.111,0.8214529333439999,4.590748772390613
"CCOC(=O)c1csc(NC(=O)Cc2ccc(C)cc2)n1
",2.8094200000000003,0.856894552771,1.8747510519836688
"Cc1nc(C)n(-c2cc(C)c(F)cc2[C@@H](C)[NH3+])n1
",1.63456,0.886623574446,3.6291156122958887
"COC(=O)c1ccc(Cl)cc1N[C@H](C)C[C@@H]1CCC[NH2+]1
",2.0429,0.821765944544,4.053808961267015
"CC(C)(CCC#N)C[NH+]1CCCC[C@@H]1c1cc2ccccc2[nH]1
",3.60778,0.8483110752249999,4.465614657131129
"COc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)c(OC)c1OC
",4.0196,0.8298864012360001,3.0816075888654066
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C[C@H]2OCCc3ccsc32)C1
",0.9338,0.881837890378,4.661342069963194
"Cc1cnn(CCC(=O)N2CCC[C@@H](n3cc(C)cn3)C2)c1
",1.95024,0.871955229688,3.0294330215127094
"CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cccc[n+]2[O-])sc2c1CC[C@@H](C)C2
",3.8023,0.322502846742,3.3963428914342657
"Cc1ccc(C[NH+](C)C2CC2)cc1N
",0.75432,0.690156451913,4.1345030898098765
"C[C@H]1C[C@@]([NH3+])(Cc2[nH+]ccn2C)CC[C@H]1C
",0.8185,0.7838968287729999,5.744271050753484
"O=C(Cc1cc(F)ccc1F)NCC1CCC(c2n[nH]c3nccnc23)CC1
",3.2638,0.694510283935,2.7699631002182183
"Cc1ccc(C(=O)NCc2cscn2)cc1NC(=O)Nc1ccccc1
",4.025519999999998,0.614637039431,2.0049088740790437
"C[C@H]1CN(CCCOc2ccc(C(N)=S)cc2)C[C@@H](C)O1
",2.1989,0.646609405451,2.8263139887663056
"CN(C)C(=O)N1CCC(C(=O)N2CCC[NH+](C)CC2)CC1
",-0.873,0.716432784136,3.8129944367096176
"C[C@@H](Cc1cccc(F)c1)NC(=O)/C=C/C1CC1
",2.8391,0.7907991323810001,2.703335112295889
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCCCC[C@H]1CC(C)C
",4.0224400000000005,0.858849868705,3.3679340377505085
"Cc1cc(C(=O)N(C)C)sc1C
",2.06674,0.655248291756,2.236066127164662
"O=C1C=C([O-])CC2(CCCCC2)C1
",1.544,0.570881466145,3.8779066462920095
"Cc1cccc(-n2ccnc2S[C@H](C)C(=O)NC[C@H]2CCCO2)c1
",2.9565200000000003,0.810302321868,2.98258798611022
"O=C(CC1(O)CCCCC1)NCc1ccc(-c2cccnc2)cc1
",3.4501,0.8665310066799999,2.1823040127812288
"O=C(COc1ccccc1-c1ccccc1)NCC1CC1
",3.2586,0.867872986744,1.6573540870147685
"C[C@@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)[C@H]1CCOC1
",-0.2238,0.683294292875,4.71335051701735
"Cc1ccc(C)c(C[C@H](C)[C@H](C)[NH2+]C(C)C)c1
",2.84234,0.800883944937,3.8106929345293192
"Cn1cc(CCNc2cncc(OCc3cccc(Cl)c3)n2)cn1
",3.0971,0.704844231476,2.4436976391548537
"O=C1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)CN1Cc1ccccc1
",0.8849,0.7835849974150001,2.9168523588898885
"Cc1ccccc1CN(C)C(=O)Nc1ccc(N2CCOC2=O)cc1
",3.61552,0.901729544807,2.106770412774692
"CC(=O)Cc1nsc(/N=C([O-])/C=C2\SC(=O)NC2=O)n1
",-0.0732,0.482536959487,3.8480120191676623
"NC(=O)C1(C[NH2+]Cc2ncc(-c3ccccc3)s2)CCOCC1
",1.1556,0.8430907960940001,3.3727790381862337
"Cc1cccc(CS(=O)(=O)NC[C@@]2(O)CCOc3ccccc32)c1
",2.08472,0.8719741330509999,2.9738915310179745
"CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cncc(C)c1
",2.72642,0.7985821400650001,2.958455687176908
"Cc1cc(O)c(C[NH+](C)Cc2cc(Br)cs2)cc1C
",3.04794,0.867877817473,4.011150831011924
"CCOC(=O)/C=C/c1ccc(NC(=O)N2CCO[C@@H](c3ccccc3F)C2)cc1
",4.0074,0.58885401518,2.7199761481403084
"Cc1ccc(C)c(OCCC(=O)Nc2ccc(F)cc2C)c1
",4.15856,0.8654292329459999,1.778470645963555
"Cc1cc(CC(=O)N[C@H](C)c2nc(-c3ccc(Cl)cc3)no2)no1
",3.10632,0.7527191470479999,2.741076598891277
"O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1
",2.0725,0.684294867752,3.674416891455958
"C#CCOC(=O)Cn1cc(C2CC2)nn1
",0.3319,0.536751628766,2.886545206716004
"Cn1cc(C#N)cc1C(=O)N[C@@H](C#N)c1cccc(Cl)c1
",2.54486,0.94331835946,3.0704252059403867
"Cn1ncc2c(NCc3ccccc3-n3ccnc3)ncnc21
",2.1611,0.6273472529640001,2.446621447181979
"O=C(NCc1csc(-c2ccccc2)n1)c1ccc(Cl)o1
",3.9865,0.763430332044,2.13483756746874
"O=[N+]([O-])c1cc2c(c(C[NH+]3CCN(c4ccc(F)cc4)CC3)c1)OCOC2
",1.5055,0.6552296078509999,3.5169170860983767
"C[C@@H](NC(=O)C[NH+](C)Cc1cccs1)c1ccccc1
",1.6402,0.839717943908,3.683000285732024
"O=C(c1cccc(=O)[nH]1)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1
",2.7086,0.7451814185879999,2.554161989101896
"C[C@H]([NH2+]Cc1ccc(-n2cncn2)c(F)c1)[C@H](C)n1cccn1
",1.3159999999999998,0.7542415717000001,4.141411160627632
"CC(C)CC[C@@H]1CCCCN1C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",3.3936,0.85823676378,2.998723567170336
"O=C(c1cc(F)ccc1F)C1CCN(c2ncccn2)CC1
",2.8541,0.812043903389,2.136822258285658
"CC[C@@H](C)[C@H](NC(=O)/C=C/c1ccccc1)c1nc2ccccc2[nH]1
",4.4797,0.625098664956,2.9114902811731
"C[C@@H]1OCC[C@@H]1[C@H]([NH3+])Cc1c(F)cccc1Cl
",2.0571,0.889363356635,4.154710694219372
"Cc1ccccc1/[N+]([O-])=C/c1ccc(OC(F)F)cc1
",3.85732,0.356289892565,2.3830506855013294
"Cc1ccc(CNC[C@H](c2cccs2)[NH+]2CCCC2)o1
",2.15912,0.856872137916,4.2078120866497795
"CSc1cc(Cl)c(Cl)cc1N
",3.2975,0.555777494165,2.3273069675969644
"C#CCOc1ccc(CC[NH2+][C@@H](C)C2(C)CC2)cc1
",1.9931,0.747587354586,3.800992943326314
"Cc1cc(=O)n2nc(-c3cccs3)nc2n1CC(=O)Nc1cccc(Cl)c1
",3.22002,0.562118694071,2.4687942935063543
"Cn1cc[nH+]c1N(CC1CC[NH2+]CC1)C1CC1
",-0.2186,0.7968864520919999,5.059856220773052
"CC[C@@H](CNC(=O)Cc1ccccc1C)[NH+]1CCc2ccccc2C1
",2.0735200000000003,0.834892104213,3.8732672042500207
"O=C(Cc1ccc2ccccc2c1)N/N=C/Cc1ccccc1
",3.727,0.5499887779370001,1.9853368317973616
"Cc1c(/C=N\NC(=O)c2ccccc2O)c2ccccc2n1C
",2.95622,0.5714476135109999,2.154979062914663
"CCc1cccc2c1NC(=O)/C2=N\NC(=O)c1nc([O-])c2ccccc2n1
",1.352,0.690881985331,3.103232255544316
"C[NH2+][C@H](Cc1ccc(OC(F)(F)F)cc1)[C@H]1CSCCS1
",2.5381,0.8918784224959999,4.212060533746748
"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)c1ccccc1
",3.7574,0.871173020652,2.301124686098188
"Cc1n[nH]c(C(=O)Nc2ccc3[nH]ncc3c2)n1
",1.2417200000000002,0.636561345533,2.7080698638617378
"Cc1ccc(NC(=O)C[NH+](C)Cc2cc(C)on2)c(C)c1
",1.25326,0.880649019329,3.5799063730491425
"Cc1ccccc1/[NH+]=c1\oc2ccc(Cl)cc2cc1C(=O)NC[C@@H]1CCCO1
",2.61642,0.708725961099,3.5267772822486885
"C[C@@H](Sc1nnc(C(F)(F)F)n1C)c1nc(N)nc(N(C)C)n1
",1.5204,0.838456604206,3.3550241805892824
"CCCc1noc(CCC(=O)N2CCC[C@@H](C(F)(F)F)C2)n1
",2.7556,0.832580102006,2.9185068820783737
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)[C@@H](C)c3ccsc3)C2)cc1
",4.2648,0.8042963317470001,3.368709465108409
"Cc1ccc(Nc2scc(-c3ccc(Cl)s3)[n+]2C)cc1C
",5.31494,0.618760423989,2.8838047677594183
"CC[C@@H](C)NC(=O)CCCNC(=O)c1ccco1
",1.7043,0.7312666520119999,2.3830541892189654
"Cc1cc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc2s1
",2.77872,0.7551350566959999,2.159557690867846
"CCC(=O)Nc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1C
",4.89332,0.797400182356,1.7641430913802625
"CCCCc1nnc(NC(=O)c2sccc2-c2ccccc2)s1
",4.8615,0.6648632106,2.16245779823216
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCc2cccc3cccnc23)C1
",1.0996,0.80197224173,3.791562908879381
"C[C@@H](CNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1)Oc1ccc(F)cc1
",1.9677,0.83380551577,2.937834449445715
"Cc1cnc2n(c1=O)[C@@H](CC(=O)N1CCCc3ccccc31)CS2
",2.56802,0.786248495785,3.1065392193909824
"COC(=O)CNC(=O)N1CCC[C@H]1c1cc(C)on1
",1.00252,0.8374677068809999,2.8950861218459067
"O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.597,0.6458416967580001,2.2386357692895213
"Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)nc2n1
",2.84344,0.6788371411990001,2.3656141048482766
"CN(C(=O)CSc1nncn2c1cc1sccc12)c1ccccc1
",3.6991,0.509929656648,2.6662488479460613
"Cc1n[nH]c(C)c1CCOC(=O)[C@@H]1CCNC(=O)C1
",0.63844,0.796668560606,3.1698460637907555
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)S[C@H]2NN=C(N)S2)c1C
",1.98824,0.719264725008,4.16589283026379
"COc1cc(C)sc1C(=O)Nc1ccc(F)c(C)c1
",3.76494,0.901180307205,2.0752625529919726
"O=[N+]([O-])c1ccc(-n2nnnc2SCc2cccc(Cl)c2)cc1
",3.5162,0.389342143404,2.0834593533934136
"CC[NH+]1CCC[C@H]1CN1Cc2ccc(C(=O)N3CCOCC3)cc2C1=O
",0.182,0.856799887617,4.106372765229347
"CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)c1
",4.6942,0.6609711524580001,2.9298218013553883
"COC(=O)c1ccc(C)c(NC(=O)c2cc(Cl)ccc2F)c1
",3.82642,0.8470232575650001,1.7138702802636807
"CCS(=O)(=O)c1ccccc1C(=O)NCC[NH+]1CCN(c2nc3c(C)ccc(C)c3s2)CC1
",1.84164,0.535003194424,3.4421447674824868
"O=C(c1cc(Cl)ccc1O)N1CCCN(C(=O)c2ccccc2Cl)CC1
",3.6873,0.823654979732,1.9147770131728272
"C[C@@H](C1CC1)[NH+](CC(=O)Nc1ccc(F)cc1)C1CC1
",1.61,0.820703119961,3.914540749478802
"C[C@@]1(Cc2ccccc2)CC[NH2+]C[C@H]1Cc1ccccc1
",3.0614,0.8758703227019999,3.6979110153045545
"CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(N(C)C)cc1
",4.4374,0.531591459363,3.379487390960607
"COc1ccc(OC)c([C@@](C)(O)[C@H](F)C(=O)[O-])c1
",-0.0007,0.8259217976440001,3.524795755767421
"CCCCC1CCC(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)CC1
",3.7919,0.698775178825,2.9645080281584875
"COc1ccc(CCNC(=O)[C@@H](C)Oc2cc(C)ccc2C)cc1
",3.43824,0.829583427846,2.226749422555761
"O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(O)c1)n1ncnc1N2
",3.4609,0.712236103203,3.690275315836634
"CN(C1CC[NH+](C)CC1)S(=O)(=O)Cc1cccc(N)c1
",-0.2925,0.776770417362,3.646049501685144
"CC[NH+]1CCN(c2cc(CNC(=O)Nc3cn[nH]c3)cc[nH+]2)CC1
",-0.7297,0.608125064608,4.519702913880129
"Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc23)c1
",4.2442199999999985,0.5558133509040001,3.3876954023822736
"O=c1[nH]c(-c2ccccc2Cl)nc2sc3c(c12)CCCC3
",4.1838,0.702893941206,2.2481762812140094
"Cc1ocnc1CNC(=O)N[C@@H]1CCCN(c2ccccc2F)C1
",2.59032,0.9004262414059999,2.9673793531702457
"CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]
",0.1677,0.732994867298,3.669178257522893
"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccnc2)C1=O
",2.6405,0.6846697011399999,2.592601961735868
"O=C(c1ccc2c(=O)[nH]c([S-])nc2c1)N1CCCCCCC1
",2.2352,0.6486788452000001,2.699409071472472
"CC(C)([C@@H]([NH3+])CC1CC1)[NH+]1CCCCC1
",0.2444,0.68553055213,5.195598291036597
"CCOc1ccc([C@H]2C[C@@H](c3ccccc3C)n3nc(N)nc3N2)cc1
",3.71372,0.729453795329,3.4511376883062703
"Cc1ccncc1[C@](C)(N)c1cc(F)cc(F)c1
",2.89042,0.879961199726,2.97128961151096
"CCc1ccc(C(=O)N[C@H](C(N)=S)C2CCCCC2)o1
",2.8068,0.8141593580869999,2.864352382794314
"Cc1ccc2nc([C@@H](C)Cl)n(C3CCOCC3)c2c1
",3.99602,0.749345855042,2.871441758033619
"Cn1nc(-c2ccco2)cc1[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(C)(=O)=O
",-0.01,0.803552236198,5.622950075909211
"O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1
",3.1695,0.370762399015,2.0415194259919147
"Cc1ncccc1N[C@H](C)c1cc(Cl)ccc1Cl
",4.86992,0.83006378312,2.5225708046035797
"O=C1CCCc2c1ccn2C(=O)c1ccccc1
",2.6956,0.763749819247,2.282399153802565
"O=[N+]([O-])c1c(/C=C/c2cc(Br)ccc2O)nc2ncnn2c1[O-]
",1.7446,0.547689042501,3.311280157589218
"O=C([O-])c1cncc(Oc2cc(F)ccc2F)n1
",0.9106,0.822184879937,2.7907431182996074
"Cc1c[nH+]ccc1NC[C@@H]1CN(C)CCO1
",0.55162,0.827325295139,4.196149205130568
"CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1-c1ccncc1
",2.22172,0.490621848377,2.158464467739588
"CC(=O)c1sc(NC(=O)c2ccc(Cl)s2)nc1-c1ccccc1
",4.9799,0.6376753815089999,2.15125338244129
"Cc1csc(C[NH+]2CCC(NC(=O)c3ccoc3C)CC2)n1
",1.33024,0.903319815773,3.701264016527416
"COc1cccc(C(=O)NNC(=O)C2CCCCC2)c1O
",1.7421,0.7461277543529999,1.972112981579496
"CC[C@H](CSC)N(C)C(=O)NCc1nc(C(C)C)cs1
",3.5495,0.816795992037,3.374816302208232
"NC(=O)COc1ccccc1/C=C1/SC(=O)NC1=O
",0.8746,0.808629155669,2.2830942265433847
"O=C(CNC(=O)N1CCC(OCc2ccccc2F)CC1)N1CCCCC1
",2.5288,0.8564068006190001,2.212233062429739
"C[C@@]1([C@H]2CCC[NH2+]C2)NC(=O)NC1=O
",-1.4421,0.477587021529,5.013839009386818
"CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)N[C@@H]2CCc3c(F)cccc32)O1
",1.7480000000000002,0.876517094286,3.581472762630743
"Cc1ccccc1-n1c(N2CCOCC2)nnc1S(=O)(=O)Cc1noc(CC(C)C)n1
",1.96772,0.539681932774,2.8174865707352663
"COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1
",3.5793,0.362957072179,3.506231970890948
"CCN(CC)C(=O)C1CCN(c2cncc(-n3ccnc3C)n2)CC1
",2.05552,0.8356625688320001,2.61046033693504
"N#Cc1ccc(CNC(=O)CCSc2ccc(F)cc2)cc1
",3.4959800000000003,0.811783225367,1.9165431374065367
"CNC(=O)[C@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(F)c(F)c1
",2.9744,0.875858711625,2.5587043956194364
"C[NH2+][C@@H](c1ccoc1)[C@@H]1CSCCS1
",1.3625,0.859373041823,5.120955418681088
"O=C(Nc1cccc(N2CCOCC2)c1)[C@@H]1COc2ccc(F)cc2C1
",2.8521,0.912159468204,2.60459227698221
"O=Cc1ccccc1OC(=O)c1ccco1
",2.3113,0.449156762513,2.0205096793617106
"O=C1NC(=O)N(c2ccc(F)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)cc1
",3.0806,0.667100780711,2.874804636766332
"CC[C@@H]1CCC[C@@]2(C[NH+]=C(N)N2c2ccc(F)cc2)C1
",1.38,0.8659849876010001,4.5048280530076585
"Cc1cc(Cl)ccc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O
",3.67536,0.7526192252399999,2.132327908885124
"Nc1nc(-c2ccncc2)cs1
",1.7873,0.727220510979,2.092134528440804
"COC1CCC(CC(=O)N[C@@H]2CC[NH+](C)[C@H]2c2ccc(Cl)cc2)CC1
",2.3796,0.841403531464,4.181760086574406
"O=C(NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2)C1[C@H]2C[NH2+]C[C@@H]12
",-1.3303,0.6688484101300001,5.652120930330049
"CC1CCN(C(=O)C2CN(C(=O)c3cnccn3)C2)CC1
",0.8071,0.8204606334190001,2.2757098525051815
"COC[C@H]1CCC[NH+]1CC(=O)NCC(=O)c1ccccc1
",-0.3208,0.70101114365,4.121138434659393
"COc1cccc(-c2csc(/C(C#N)=C/Nc3ccc4oc(=O)ccc4c3)n2)c1
",4.901680000000002,0.361614165359,2.5654929434992475
"[NH3+]CCOCC(=O)Nc1cccc(-n2cccn2)c1
",0.0693,0.741450066968,2.7023700624056364
"C#CCOc1ccc(NC(=O)N[C@H]2CCC[C@H]2C(=O)OC)cc1
",2.1618,0.646699633161,2.989009202585674
"CSc1ccccc1NC(=O)NC[C@](C)(O)c1ccc(F)cc1
",3.5768,0.7146392151629999,2.6194964496624245
"COCCCNC(=O)C1CC[NH+]([C@@H](C)c2ccccc2Cl)CC1
",1.8486,0.749407672757,3.672982962236388
"CCSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4
",4.4532,0.629868060379,3.2400092774596256
"O=C([O-])[C@@]1(Cl)C=CC=C(c2ccccc2)[C@H]1Cl
",1.9747,0.773392634597,3.9940033764278464
"C[C@H](N[C@@H]1CCCN(c2ccn(C)n2)C1=O)c1ccc(-n2ccnc2)cc1
",2.452,0.754767245871,3.4128891192605133
"C[C@@H](OC[C@H]1CC[NH2+]C1)c1cnccn1
",0.1375,0.785342316823,4.778890870094078
"CCOC(=O)c1cnn2c1nnc1c(=O)n(-c3ccc(OC)cc3)ccc12
",1.6137,0.510918920911,2.4913005872126472
"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1c(C)noc1C
",1.43464,0.899279278032,4.758856536742044
"COc1cccc(/C(C)=C/C(=O)NC(C)(C)c2nc(C)cs2)c1
",3.91492,0.817479874295,2.6670210916551533
"COCC[NH+](C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1)C1CCC1
",0.5325,0.753137736564,5.2963321936107235
"C[C@H](OC(=O)c1ccc([S@](C)=O)cc1)[C@H](C)c1ccc2ccccc2n1
",4.3212,0.6040913583640001,3.4016240401538003
"O[C@H](CNc1cccc2ccccc12)COc1ccccc1
",3.6916,0.707977266048,2.1699045346149908
"CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccccc1NC(=O)c1ccc(C)o1
",0.80142,0.716618988144,3.4708600511975787
"COc1ccccc1CCNC(=O)c1cnn(C)c1-n1cccc1
",2.1919,0.758219757711,2.248122436097041
"CCOC(=O)C1(C)CC[NH+](CC(=O)N[C@@H](C)c2ccccc2)CC1
",1.1119,0.776976237346,3.7875230161263698
"CC(=O)N1CCC(CC[NH2+][C@H](c2ccccc2Cl)C(C)C)CC1
",3.2491,0.835928732587,3.5087959688931925
"CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC
",3.99612,0.388372365668,2.377473959982762
"COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc1
",4.77082,0.522853148554,2.864106515230485
"CNC(=O)NCC(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",1.0091,0.8642815029269999,2.933325385398888
"CC[C@H](NC(=O)N1CCN(C(=O)c2ccncc2)CC1)c1ccncc1
",2.0953,0.916655086766,2.6394827142291732
"CN1CCO[C@H](c2noc([C@@](C)([NH3+])C3CC3)n2)C1
",-0.0602,0.840548361745,4.375295932526832
"N#C/C(C(=O)CCSc1ccc(F)cc1)=C(/[O-])Nc1ccccn1
",2.47958,0.35952433441200005,2.9015730754832316
"CC[NH2+][C@H](Cc1ccc(F)cc1F)c1ccc(Cl)cn1
",2.8803,0.896239846464,3.6035985366404666
"CCOc1cccc(/C=C2\Oc3cc(OC)ccc3C2=O)c1OC(=O)c1ccco1
",4.5223,0.323150156261,2.4997599003589417
"COc1ccc(CNC(=O)c2c([O-])c3sccc3n(Cc3ccccc3)c2=O)cc1
",3.1235,0.513693817062,2.4747402223625183
"N#C[C@H]1CNCCN1C(=O)[C@@H]1OCCc2ccccc21
",0.62438,0.828142976565,3.5682789120059306
"CCCN(CC#N)Cn1ccc(=S)c2ccccc21
",3.56387,0.600451310722,2.920107917883492
"O=C([O-])c1csc(CNc2ccc(-n3cccn3)nc2)c1
",1.3044,0.776323058123,2.912231010091689
"CCC[NH2+][C@@H]1CCCCCC[C@H]1S[C@@H](C)CCO
",2.5553,0.746943335568,4.638962744301219
"CC(C)C[C@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",3.2618,0.369655461652,3.9568545264872217
"O=C(NCc1ccccc1)N1CCC[C@@H]1C1CCCC1
",3.5508,0.874987450006,2.3377200397136644
"CCCN(CCC)C(=O)c1cc2ccccc2cc1NC(=O)C1CC1
",4.4505,0.775612713943,2.059770576835984
"Cc1nn(C)c(C)c1C[C@H](C)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.39734,0.845084665671,4.405626761085447
"O=C1COCC(=O)N1CC(=O)N(Cc1ccccc1)C1CC1
",0.563,0.759979338278,2.2178861363430844
"Cc1cccc(-c2ccccc2C[C@@]2(C(N)=O)CCN(C(=O)C3CCC3)C2)c1
",3.70862,0.8403654728579999,2.8351803332061696
"CC[C@H](C#N)OC(=O)c1ccc(C)c(Cl)c1
",3.1074,0.749643413207,2.6960336571800347
"CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1
",2.3053,0.598732968642,2.2122871817713534
"c1ccc2nc(OCC[C@H]3CCC[NH2+]C3)c(NC3CC3)nc2c1
",1.9464,0.860256585454,3.73638741402894
"COc1ccc(OC)c2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C#N)cc3)nc12
",4.01098,0.5743941199679999,2.8834525956074586
"C[C@@H]1SCCC[C@@]1(O)c1ccc2c(c1)OCCCO2
",2.951,0.850174086076,3.575228303206288
"COc1ccc(N[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1
",3.0511,0.583673919736,2.339254641544162
"CCCc1nc([C@H]2CN(C)CC[NH+]2C)nc([O-])c1Br
",-0.2336,0.860111556584,5.19189079917186
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H]1CCS(=O)(=O)C1
",1.4106,0.92055396123,2.8373980921361466
"CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc3c(c2)OCO3)C1C(=O)OC[C@@H]1CCCO1
",3.3189,0.694477135118,3.6410143920835387
"CC1(C)C[C@H]([NH2+]C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)C(C)(C)O1
",0.6138,0.7944267939309999,4.794950036996162
"C#CCNC(=O)c1cc(C2CC2)nc2ccccc12
",2.4752,0.8495743743780001,2.216833558909133
"CC(C)c1nn(C)cc1C[NH+]1CCC(OC2CCCCC2)CC1
",2.4401,0.903179969571,3.8241621505962113
"Cc1ccc(-c2cc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)c3c(C)noc3n2)cc1
",5.30144,0.575759434764,3.078558636847352
"CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](C(=O)NN)C2)cc1
",1.8262,0.500409679059,2.456139505029192
"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1
",4.21012,0.333206629711,2.652782112602093
"CN(CC(=O)NN)S(=O)(=O)c1ccc(F)cc1
",-0.5639,0.448988211161,1.9870265818405564
"CC(C)Oc1ccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCCCC2)cc1
",3.4653,0.74748842763,3.6663461925206935
"CNC(=O)Cc1ccc(NC(=O)CCCNC(C)=O)cc1
",0.8299,0.660614897733,1.8183977318380045
"CCOc1ccc(Br)cc1/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccccc2)c1=O
",2.30928,0.603718517592,2.5964256810898387
"Cc1cc(C(=O)N2CCC(C)CC2)ccc1[N-]S(=O)(=O)c1cccc(C#N)c1
",4.1329,0.746823695984,3.0264649411123674
"Cc1ccc(C(=O)NCc2cc(-c3ccncc3)n(C3CCCC3)n2)cc1[N+](=O)[O-]
",4.20682,0.469409202036,2.477193889625488
"CNC(=O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12
",3.0002,0.7585626289,1.8193006772931868
"CSc1ccc(Cl)c(C(=O)Nc2ccc(C)cc2)c1
",4.62262,0.798955237351,1.6836602642792349
"Cc1cccc([C@@H](O)c2cc(F)cc(Br)c2)c1C
",4.28674,0.841355946902,2.57983906206041
"COC(=O)[C@@H](C)Oc1ccc2c(-c3cc4ccc(OC)cc4oc3=O)cc(=O)oc2c1
",3.5153,0.347240187059,2.9051717612591563
"CCOc1ccc(NC(=O)c2nc(SCC)ncc2Br)cc1
",4.0021,0.5830629491279999,2.183293084233904
"Cn1c(C/[NH+]=C(/N)NC2CCCCCC2)nc2ccccc21
",0.7809999999999999,0.452989354796,2.967466866802141
"CCCNC(=O)CNC(=O)c1cnn(C(C)C)c1C
",1.02842,0.818257823746,2.2348371788186334
"CCc1noc(CC)c1CNC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1
",1.4542,0.7812160499869999,3.4688444433565038
"CC(C)c1ccc(NC(=O)[C@@H](C)[NH2+][C@@]2(C)CCS(=O)(=O)C2)cc1
",1.2776,0.8576812886640001,3.902299723677485
"Cc1ccc2nc(N(C)CC3(CO)CCOCC3)sc2c1
",2.83002,0.936800201536,2.676505158893708
"Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc([O-])c3cnn(-c4ccccc4)c3n2)n1
",2.7892200000000003,0.415905680315,3.1979365966233804
"Cc1cnc([C@H](NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)C2CC2)s1
",3.97252,0.7880431104369999,5.144578584079019
"Cc1cnn([C@@H](C)[C@H](C)[NH2+]Cc2cc[nH]n2)c1
",0.62772,0.811325991604,4.9496488960677825
"Cc1cc(C)cc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
",3.73034,0.760847408987,1.9132652829993828
"CCc1ccccc1NC(=O)C(=O)NC[C@@]1(O)CCc2ccccc2C1
",2.2237,0.740452756461,2.7956111466616047
"COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
",1.9211,0.567659810888,2.3333867082459108
"[NH3+][C@H](CC(=O)[O-])Cc1csc2ccccc12
",0.1943,0.842544571887,3.8567377001138454
"C[NH+](C)CCN(Cc1ccc(F)cc1)C(=O)C[C@@H]1SC(N)=NC1=O
",-0.3544,0.72739494098,3.768621888895391
"Cc1ccsc1CN(C)S(=O)(=O)c1cccc(F)c1C#N
",2.888,0.861625096171,2.461406373468608
"O=C(NCc1ccnc(OC2CCC2)c1)c1n[nH]c2c1CCC2
",2.1547,0.889406776921,2.541699818898058
"NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)nc1
",1.6909,0.640768381531,2.2077445425587605
"COc1ccc(C[NH+]2CCC(N3CCCCC3=O)CC2)c(OC(C)C)c1
",2.0422,0.84721113198,3.415190612124784
"C/C=C(/C)C(=O)NC[C@H]1CCC[NH+](Cc2cccs2)C1
",1.6254,0.801786811907,4.570327411238095
"Cc1ccc2c(c1)C=C(C(=O)[O-])CO2
",0.52072,0.659593041112,2.8961965620234977
"Cc1nnc([C@@H]2CCCN(C(=O)Nc3cccs3)C2)s1
",3.31952,0.9090725683700002,3.0154475135256504
"CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C1(C#N)CCC1
",2.10858,0.831108878564,2.5828028498969093
"CNC(=S)N(C[C@@H]1CC=CCC1)C[C@H]1CCCO1
",2.3280000000000003,0.625409887653,3.567325033118548
"COC(=O)c1ccc(CNC(=O)c2cccc3ccccc23)cc1
",3.5564,0.7302524572560001,1.613035479575302
"C[C@H]1CC(=O)N(CCC[C@@H]2CCCO2)C[C@@H]1[NH3+]
",0.4245,0.792012256224,4.112215031371581
"C[C@H]1C[C@@H](Nc2ccc(-n3cncn3)c(F)c2)CS1
",2.7123,0.932782893282,3.5786394920174764
"C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+](C)Cc1ccccc1N1CCCCC1
",3.2804,0.511681539124,3.6213622535588232
"CCOc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",0.6069,0.6353984382410001,3.723783128120657
"CCc1ccsc1CNC(=O)[C@@H](CC)c1c(C)noc1C
",3.72534,0.859373773424,3.3121265322003346
"N#C[C@@H](COC(=O)c1cccs1)Cc1ccccc1
",3.28738,0.770634843987,2.7448815249333847
"O=C(CCC(F)(F)F)Nc1ccc2[nH]c([C@@H]3CCCO3)nc2c1
",3.6954,0.874838800443,2.924981778804435
"C[C@@]1(O)CCOC[C@H]1S(=O)(=O)C1CCCCC1
",1.2738,0.8232611082879999,3.6572649148893843
"COC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1ccc(C#N)cc1
",2.63108,0.811361625098,2.994948263526613
"Cc1cc(C)c2c(OCC(=O)N[C@H](C)c3ccc(C)c(F)c3)nn(C)c2n1
",3.28886,0.735473420692,2.8418783051066523
"Cc1nc(Cc2nnc(S[C@H](C)C(=O)NCC(C)C)o2)cs1
",2.6781200000000003,0.7774044478300001,2.9986307156218786
"O=C(Nc1cccc(F)c1F)N1CCC[C@H]1Cc1ccccc1
",4.2038,0.86814838435,2.4135050816554298
"O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)cc1F
",4.994,0.692141897892,1.8612531457548995
"CN1C(=O)[C@@H](NC(=O)NCc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)c2ccccc21
",4.6327,0.561335270208,2.754046216527467
"C[C@@H]1SCCC[C@H]1N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.0698,0.778246364495,5.716435390064063
"CCc1ccc([C@H](COC)NC(=O)Nc2cccc(C)c2Cl)o1
",4.31302,0.791423324577,2.9165462092778083
"CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(C)(C)O
",1.7383,0.620249620889,2.717150234697812
"CCCN(Cc1cnc2ncccn12)[C@H]1CCC[NH+](Cc2ccccc2)C1
",2.1888,0.700488917119,4.269418276065246
"NC(=O)Cn1cc(NC(=O)/C=C/c2ccc(Br)s2)cn1
",1.8443,0.8076610247399999,2.5778487624244044
"O=C1N=C([O-])N/C1=C\c1c[nH]cn1
",-1.4033,0.545315108696,4.254323325892402
"CSc1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1
",5.2278,0.625130001246,2.1075042032096096
"COc1cccc([C@@H]2CCCN2Cc2nc(N)nc(N(C)C)n2)c1
",1.8655,0.902822794961,2.83499017355191
"O=C(CCOc1cccc(Cl)c1Cl)Nc1ccc(-n2cncn2)c(F)c1
",4.1208,0.656050955517,2.240176059110229
"O=C(C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCCC1
",0.5755,0.646655556296,3.342155654668752
"COc1cccnc1NCc1cnc(-c2ccccn2)s1
",3.2208,0.771324595675,2.3592644641046263
"Cc1cc2oc(=O)cc(COc3cccc([N+](=O)[O-])c3C)c2cc1Cl
",4.55044,0.370384698446,2.2889937110930307
"CC(=O)Nc1cccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1
",2.9560000000000004,0.6744611758939999,2.202497400153703
"COc1ccc(/C=C/C(=O)c2ccc(SC)c(OC)c2)cc1F
",4.4609,0.425134207039,2.1682715037430658
"Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12
",2.84614,0.7406276640999999,2.2713912965033547
"CNC(=O)[C@H](C)[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2
",1.2892,0.7993706898190001,5.293680091767071
"OCCCC[NH+](Cc1cnc2ncccn12)C1CC1
",0.0491,0.711749668965,4.423513692765553
"CNC(=O)CC1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1
",1.3147,0.899221153803,2.2092435438689493
"COc1ccc(N2C[C@@H](C(=O)Nn3cnc4c(cnn4-c4ccccc4)c3=O)CC2=O)cc1
",1.714,0.505682107273,2.9181559381798263
"COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
",1.545,0.443401682549,2.2722259614513667
"Cc1ncc([C@H](C)N[C@@H]2C[C@H](C)[NH+](C3CC3)C2)s1
",1.3102200000000002,0.870043508872,5.215808355072557
"N#Cc1ccc(CSC2COC2)cc1
",2.19028,0.7602823765629999,2.4306752010767543
"Cc1nnc2sc(-c3ccccc3NC(=O)CC34CC5CC(CC(C5)C3)C4)nn12
",4.70622,0.649862422232,3.78506918091861
"CN(C(=O)Nc1ccc(F)c(C(N)=O)c1)[C@H](c1ccccc1)c1ccc(F)cc1
",4.317,0.64721360554,2.592202180474773
"Cc1cccc(OC(=O)c2cc3ccccc3o2)c1
",3.96042,0.49401646553,1.8230713211468963
"CC(C)c1ocnc1CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
",3.9916,0.5724907035310001,2.7713241264175266
"CCCOC[C@@H](O)c1ccc(Cl)cc1F
",2.9391,0.7842120807240001,2.5925922872842517
"Cc1ccc(NC(=O)Cc2cccc(OCC#N)c2)c(N(C)C)[nH+]1
",1.9587,0.885156498921,3.1299937683987435
"COc1cccc(CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
",2.0357,0.6192323982869999,3.0616865990353777
"CC1=C(C(=O)NCCc2sccc2C)[C@@H](c2[nH]c[nH+]c2C)NC(=O)N1
",1.49394,0.655722351583,4.053027274128969
"Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)NC(C)C
",3.19382,0.670511018839,2.5105635002995594
"CC(C)[C@H](Sc1nnc(-c2cccs2)n1N)C(=O)NC1CCCCC1
",3.286,0.583972462668,3.0254262464242787
"O=C1S[C@@H](Nc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1
",3.2328,0.672869742766,2.722495624958281
"CCCn1cnc2sc(C)c(C)c2c1=O
",2.48484,0.7813770276459999,2.1920693289352493
"Cc1cc(C)c2[nH]c(C)cc(=O)c2c1
",2.45336,0.674466379728,2.244822286096996
"COc1cc(C(=O)Nc2nc(C(F)(F)F)cs2)ccc1Cl
",4.0762,0.8846204003370001,2.098799895735814
"CCc1cccc(C)c1NC(=O)[C@@H](C)N1CC[NH+](Cc2cccnc2)CC1
",1.68012,0.823421576687,3.6374979638263114
"Cc1ccccc1CC[NH2+]C[C@@H]1CCC[C@@H](C)C1
",2.92722,0.762611801981,3.791361127793104
"CC[C@H](NC(=O)c1c(C)nn(C)c1C)c1nc(C(F)(F)F)cs1
",3.39334,0.904828609531,3.1127119485590184
"Cc1occc1C(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
",3.52012,0.424156904071,2.3609799469025354
"CC[C@@H](C(=O)Nc1c(C)cnn1Cc1cccc(Cl)c1)n1cccn1
",3.67952,0.7115482797149999,2.9954619994036946
"O=C(NC1CCCC1)c1c([O-])nnc(-c2ccccc2)c1-c1ccccc1
",3.5566,0.7549094453309999,2.430687597670543
"O=C(N[C@H]1CCCc2ccccc21)c1ccc([N+](=O)[O-])s1
",3.4637,0.681747051283,2.6769828451976814
"Cc1c(C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)sc2ccc(F)cc12
",4.6344,0.455157498454,3.0617717645596256
"CCOC(=O)C1=NN(c2ccc(Cl)cc2F)[C@@H](C(=O)[O-])C1
",0.7268,0.7783730632179999,3.2891272581531474
"Cc1csc([C@H](C)Nc2cc(C)c(N)c(C(=O)[O-])c2)n1
",1.87874,0.844183013352,3.38185219964413
"C[C@H]1CC(C(=O)Nc2ccc3c(c2)C[NH+](C)C3)C[C@@H](C)O1
",1.357,0.87245435849,4.5160159080525775
"CC(C)(C)NC(=O)N1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1
",2.9795,0.78766970047,2.3467859358341907
"O=S(=O)(NCc1ccccc1Cl)c1cc(Cl)ccc1Cl
",4.1253,0.8667958528829999,1.8264559352515783
"Cc1cccc(NC(=O)C(=O)NC[C@H](C)C(=O)OC(C)C)c1C
",1.94584,0.644940008086,2.614334394965072
"Cc1c(C)n(-c2ccc(Br)cn2)c2nc[n+](Cc3ccncc3)c(N)c12
",3.1128400000000003,0.520315720658,2.9711145206486917
"CNS(=O)(=O)c1cc(C(=O)NCc2cccs2)c(C)o1
",1.4876200000000002,0.8834019637430001,2.482265166020808
"CC(C)CCn1cccc1C[NH+]1CCCN(C(N)=O)CC1
",0.7035,0.8393593338609999,4.213572245458439
"COc1cccc(CN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCC(C)CC2)c1
",4.1545,0.59654017115,3.0332979619149367
"Cc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4=O)c(=O)n12
",0.69572,0.779081757001,4.068969655839884
"CCc1nnc(SCCC(=O)Nc2cc(Cl)ccc2Cl)n1N
",2.982,0.604945574427,2.2491490822813347
"O=C(NC[C@@H](O)C1CCCCC1)c1ccc2c(c1)OCO2
",2.0863,0.894797370445,2.558789314302347
"CCCC(=O)N(c1nnc(-c2ccc(C)cc2)s1)C(C)C
",4.05502,0.8060696006360001,2.3790690846231524
"c1csc(-c2cc3ccccc3[nH]2)c1
",3.8964,0.591464306117,1.972352014263567
"C[C@@H]([NH2+]C[C@@H]1C[NH+]2CCN1CC2)c1ccc(-n2cnnn2)cc1
",-2.1306,0.702150524727,5.784252930840047
"Cc1c(Cl)nnc(NC[C@]2(C)CCCO2)c1C
",2.72784,0.897818028492,3.5510917476862645
"Cc1cc(C)n(CC(=O)NNC(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)n1
",0.21034,0.5794704922039999,4.280792554287025
"COCCOc1ccccc1C(=O)N1CC[C@](O)(C(F)(F)F)C1
",1.8511,0.8412671786579999,2.859673613123963
"Cc1ccc(CCC(=O)NCCc2nc3ccc(F)cc3n2C)cc1
",3.31232,0.735604630098,2.0181082242589827
"C[C@@H]1CN(c2nccc(CN3CC[NH+]4CCC[C@@H]4C3)n2)C[C@@H](C)O1
",-0.0469,0.8661295595299999,4.838142700103627
"COc1ccc([C@H]2CCCN2C(=O)C[NH+]2CCCSCC2)cc1
",1.3805,0.912252626716,4.07504405907247
"N#Cc1ccccc1COc1cccc(C(=O)N2CCN(c3ccc(Br)cn3)CC2)c1
",4.25718,0.527359019512,2.2028083189870142
"Cc1cc2oc(=O)cc(CN(C)CC(=O)OC(C)(C)C)c2cc1Cl
",3.52832,0.608166995061,2.400021986682328
"CC(C)c1ccc(S(=O)(=O)N(Cc2ccsc2)CC(F)(F)F)cc1
",4.6247,0.7037408183660001,2.3655260584278874
"COC(=O)N1CCC[C@@H]1C(=O)N1CCC(CN2CC[NH+](C)CC2)CC1
",-0.7139,0.7603378269709999,3.7808255963701067
"COc1cccc(OC[C@@H]2CCC[NH+](Cc3nc(-c4ccsc4)oc3C)C2)c1
",3.5940199999999995,0.643135165896,4.070824028683509
"CCCC[C@H](CC)C(=O)N[C@@H]1CCSC1=O
",2.3511,0.7794176001340001,3.2573600727923395
"CC1CCN(C(=O)NCC2(c3ccc(Cl)cc3)CC2)CC1
",3.8131,0.8767678708910001,2.189774520041036
"COc1cccc(CC(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1
",3.488,0.71403549676,1.8691749128869724
"CCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1OC)N2
",4.6615,0.7269492611310001,3.235767014919343
"CC(C)C(=O)N(C)Cc1ccc(C(=O)O[C@H](C)c2nccs2)cc1
",3.6755,0.728529264719,2.7924113993849016
"O=C([C@@H]1CCCN(c2nc3c(F)cccc3s2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",4.4144,0.48451340282,2.9918836875295263
"CCN(C[C@@H]1CC[NH+](C)C1)C(=O)CCl
",-0.3917,0.664215606461,4.888064266316125
"CO[C@@H](CNC(=O)c1ccc(Br)o1)c1ccc(F)cc1
",3.2987,0.891457664632,2.6437633718053033
"Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCCC[C@H]1c1cccn1C
",4.17494,0.577292625059,3.2711272160810685
"C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C(=O)NC1=S
",4.06004,0.291521948355,2.5863773294414885
"O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccc(F)cc1
",1.9217,0.59394074865,1.9497889365306056
"CCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CC(C)(C)[NH2+]C2(C)C
",3.7714,0.555405004604,3.427458893314011
"COc1ccc(C2=CCN(C(=O)Nc3cccnc3Cl)CC2)cc1
",4.0648,0.823336809243,2.195946516364602
"CC(C)(C)CCOC(=O)c1csc(-c2cnccn2)n1
",3.1931,0.7973912461329999,2.498680905281548
"CC[C@@]([NH3+])(COC)Cc1nc2ccccc2n1C
",1.1529,0.873696671588,3.531393266142042
"S=C(Nc1ccc(N2CCOCC2)cc1)NC1CCCCC1
",3.1423,0.825870247993,1.9763065524530283
"C[C@H]1CCC[C@H]([NH+](C)Cc2nc3cc(N)ccc3o2)C1
",2.0034,0.846063093204,4.4546757833839985
"CC[C@H]1CO[C@H](C)CN1CC[C@@H]1CCC[C@]1([NH3+])CO
",0.6489,0.785629933421,4.714834406712559
"CNc1cc(C)ccc1C(=O)N1CC[C@@H](C)C1
",2.51872,0.8482173277320001,2.3906662157713736
"CC[C@H](C)Nc1nc2ccc(F)cn2n1
",2.0788,0.842843645799,3.0742054204925067
"Cc1ccc(NC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1Cl
",3.57542,0.8725745991509999,2.4329324812442192
"Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cccc2C)C1
",3.79236,0.805236247168,2.5772733374755123
"C=CCNC(=O)c1ccc(NC(=O)[C@@H](C)CC2CCCC2)cc1
",3.7573,0.730897507489,2.5609259208162687
"Cc1cnn([C@@H](C)[C@@H](C)[NH2+][C@@H](C)c2nnc(-c3cccs3)o2)c1
",2.57712,0.751002095451,4.403666861558113
"O=C(COc1ccccc1F)NCc1ccccc1C(F)(F)F
",3.5397,0.8331728209710001,1.8652527537430643
"Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1C
",4.43614,0.802699214123,1.7781205435090914
"C[C@]1(NC(=O)COc2ccc(C#N)cc2)CCS(=O)(=O)C1
",0.63048,0.8959423566470001,2.8633153916167795
"C[NH+](C)[C@@H]1CCCN(Cc2cc(C(N)=O)cs2)C1
",-0.0441,0.828550772456,4.02902957383435
"Cc1cc(C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)c(C)o1
",2.69826,0.837420954026,2.127324388358449
"CCCCCC(C)(C)C(=O)N1CC[C@H](Cc2cnn(C)c2)C1
",3.4176,0.709259992799,3.0252856967063675
"CCc1nc(C[NH+]2CCC[C@@H](NCc3nc(C)c(C)o3)C2)no1
",0.57394,0.8254469734209999,4.595634237550708
"C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)C(=O)c1ccc2c(c1)NC(=O)CO2
",-0.8965,0.565251647824,4.732373488875229
"CC(=O)C1=CC(C(=O)N2CCN(c3cnccn3)CC2)=NC1
",0.0952,0.8117399744850001,2.9499277527911527
"CC(=O)NCCNC(=O)CCC(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",-1.2667,0.460393726293,5.130690965208332
"O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NNC(=O)c1ccccc1
",2.6114,0.640935554166,1.7566309670210174
"CC[C@@H](COC)Nn1cccc1
",1.4566,0.727181181994,3.5149627318747068
"CC(C)N(C[C@H]1CCCCO1)C(=O)CC(C)(C)C
",3.2287,0.7595673230619999,2.8358838815266587
"CCOc1cc(Br)cc(/C=C2\N=C([S-])NC2=O)c1O
",1.927,0.654309200289,3.435500718672446
"CCNC(=S)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
",2.8832,0.810146176417,2.475886434109833
"O=C1NC(=O)[C@@H](CCC(=O)N(Cc2ccc(F)cc2)C2CC2)N1
",1.3049,0.784768068548,2.7639356323547304
"Cc1ccccc1Cn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccccc3Cl)nnc12
",2.75852,0.434705973161,2.582646939676668
"CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)cc1
",4.8895,0.62238664743,3.620610443262838
"CC[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(C)C
",1.3094,0.727970270159,2.7529366291627984
"Cc1nc2cc(NC(=O)C(=O)N3CC[S@@](=O)C(C)(C)C3)ccc2o1
",1.44422,0.794659649253,3.557801609175112
"COc1cc([C@@H]2CC(=O)N3CN(C)CSC3=C2C#N)cc(OC)c1OC
",2.35708,0.800267117986,3.317022944998405
"Cn1cnc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
",2.2492,0.412799029043,2.280291215281526
"Cc1ccc(C(=O)O[N-]S[C@@H]2CCOc3ccc(C)cc32)cc1
",4.92094,0.564911217931,3.4480813054316557
"COC(=O)[C@H]1CCN(C(=O)c2ccn(C)c(=O)c2)c2ccccc21
",1.6924,0.7940617908480001,2.871895461591352
"CC(=O)NCCCCCC(=O)N1CCC[NH+](C(C)C)CC1
",0.2085,0.676669387584,3.776851200635348
"O=C(CSCC(F)(F)F)NC[C@H]1C[C@@]12CCc1ccccc12
",3.3022,0.8822997788860001,3.966315411067832
"COc1ccc(N2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC
",4.6115,0.552020200298,3.9436392493267984
"CC1(C)Cc2c(C#N)c(N3CC[NH+](CC(=O)NCc4ccco4)CC3)nc(-c3ccco3)c2CO1
",1.67888,0.5617093482109999,3.8217364542592436
"Cn1nnnc1-c1cccc(NC(=O)C(=O)NCCCc2ccccc2)c1
",1.5646,0.515180395009,2.115176849411986
"COCCN(Cc1ccc(C#N)cc1)Cc1cc(O)ccc1Br
",3.67498,0.7806438973819999,2.254066400192768
"Cc1ccc(NC(=O)C2CC2)cc1NCC(=O)N[C@@H](C)c1ccc(F)cc1
",3.77192,0.6751052464939999,2.3810530327573787
"CNC(=O)[C@H](C)C[NH+](C)Cc1ccccc1F
",0.2225,0.775785820351,4.054907048241694
"C[C@@H](NC(=O)CSc1nc2ccccc2n1C)c1ccc(F)cc1
",3.6819,0.699375468607,2.3675847436876585
"Cc1cc(OCC(=O)Nc2ccccc2C#N)ccc1Br
",3.6467,0.895906723069,1.8870459672379063
"CC(C)[C@@H](C(=O)NCc1c(O)ccc2c1CCCC2)N1CCCC1=O
",2.5342,0.860835266801,3.0583650763267713
"COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(I)cc3)[o+]2)cc1
",7.1749,0.235739326883,2.353695971575119
"COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.812,0.8379323187279999,2.487189042330192
"C=CCOc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1OC
",5.32164,0.327756387504,3.1343667840583374
"C[NH2+][C@H](c1cccc(F)c1)c1cc(C)c(F)cc1F
",2.69492,0.875524093634,3.446552606159852
"O=[S@@](Cc1nc(-c2ccoc2)no1)Cc1cccnc1Cl
",2.8269,0.6668358712160001,3.3770516093843157
"CC(C)NC(=O)CCS(=O)(=O)[C@H](C)C(C)C
",1.3604,0.781192271254,2.9886315462676905
"Cc1cc2c(cc1C)O[C@@H](C(=O)N(C)C[C@@H](O)COCc1ccccc1)C2
",2.64304,0.812343871426,3.113204581733262
"O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(F)cc1
",4.1302,0.57073444226,2.321537181771353
"Cc1csc(N2CCN([C@H](C)c3c(F)cccc3F)CC2)n1
",3.61292,0.83809888076,2.798570596840607
"O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)NCc1cccs1
",0.4893,0.701870946793,2.426060281364647
"Cc1ccc(C(=O)Nc2cccnc2Oc2cccc(C)c2C)cn1
",4.44646,0.7330562745829999,2.0849539447356893
"CCOC(=O)C1=NN(c2cc(F)cc(F)c2)[C@@H](C(=O)[O-])C1
",0.2125,0.760528561046,3.3457483107847263
"COC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1
",2.1597,0.799064433348,2.401972132787071
"COc1ccc2c(c1)OC[C@H]2O
",1.121,0.6878453501270001,2.614799835947105
"CS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2cccc(Br)c2)cc1
",4.6839,0.554167687751,1.8540757043510767
"CON(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)ccc1Cl
",3.08262,0.812673166674,1.9638171826882418
"O=C(Oc1ccc(N2CCCC2=O)cc1)c1ccn(-c2ccccc2)n1
",3.2183,0.528640148583,2.1219466959413933
"C=CC[N+]1(CC(=O)NCc2ccc(NC(C)=O)cc2)CCOCC1
",1.2942,0.590706719385,2.7683832564787068
"NC(=O)C[C@H]1CCCC[NH+]1C[C@H]1CC=CCC1
",0.6555,0.705728245934,5.033849175798582
"O=C(NCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1
",3.3261,0.483898005931,1.8910926723821184
"Cc1sc(C(=O)NNC(=O)CCOc2ccccc2)cc1[N+](=O)[O-]
",2.19482,0.615199115147,2.210879876320673
"Cc1nc(-c2nn3c(Cc4ccccc4OC(F)(F)F)nnc3s2)co1
",3.63862,0.523060072625,2.894670653704825
"Cc1cc(C)c(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)c(C)c1
",4.93326,0.432722699083,2.453766990315684
"Cn1cc([C@H](O)CN[C@@H](c2ccccn2)C2CCCC2)cn1
",2.3696,0.8601357452189999,3.3018051906447514
"Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCC[C@H](C(F)(F)F)C3)C2=O)cc1C
",4.33064,0.683413973038,3.3557913448686234
"CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccc(Br)cc2)NC(=O)N3C)cc1
",3.6228,0.6751270473790001,2.9002040267344715
"O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCCC1
",3.6489,0.504978392337,3.9379947753411377
"CC(C)C(=O)NCCNC(=O)NCC(F)(F)F
",0.6201,0.641862853456,2.213694204218178
"CCn1cnnc1CCNC(=O)[C@@H]1SCCc2ccccc21
",1.9873,0.921062712229,3.2656507069522687
"COc1cccc(C(=O)NCC[S@@](=O)C(C)(C)C)n1
",1.3672,0.895921758348,3.054169209014012
"CCCC(=O)N1CCC(c2nn(CCOC)c(=O)n2CC)CC1
",1.2172,0.765127375511,2.4631491479738337
"CC[C@@H](C(=O)N[C@@H](CO)c1ccco1)[NH+](C)C
",-0.6477,0.646535773852,4.384620091719955
"CC[C@@H](COC)N1CCC(=O)CC1=O
",0.6029,0.634566736039,3.175245195073036
"CC[C@@](C)([C@H](NC)c1cccc2ccccc12)[NH+](C)C
",2.4135,0.8536864479699999,3.8175572529753072
"C[C@@H](C[NH2+]Cc1cccc([N+](=O)[O-])c1)C[NH+]1CCCCC1
",0.3631,0.575700703442,4.8333966913515285
"C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc2c(c1)CCC(=O)N2
",3.1419,0.8868746888850001,3.2140416113831938
"CCOc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1
",2.9766,0.839186257271,1.6732402765174896
"C[C@@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)[O-]
",1.9961,0.825813690999,2.469667399059261
"C[C@H]1C[C@@H](c2ccc(F)cc2)C[NH+]1CC(=O)Nc1ccccc1[N+](=O)[O-]
",2.1333,0.637349007154,3.9892377387839377
"C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)c1ccc2c(c1)CCC2
",4.7634,0.327872681146,2.930967208868278
"O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc([N+](=O)[O-])o1
",2.593,0.50069525023,2.4869581433565333
"C#CCN1CCN([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1
",1.48102,0.507458651832,2.715332378405881
"C[C@H]1[NH2+]CCC[C@@H]1C(=O)N1CCN(CC[NH+](C)C)CC1
",-2.363,0.642330206724,4.919744950278004
"CC[C@]1(C(=O)[O-])CCN(C(=O)[C@]2(C)CCCO2)C1
",-0.0659,0.7281475877500001,4.105514871302342
"CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(C(N)=O)CC1
",-2.5111,0.529212762146,3.863281565875383
"Cc1ccc(NCc2ncc(C(C)C)o2)cc1OC(F)F
",4.31992,0.826242823681,2.5343346018645305
"COc1ccc([C@@H]2CCCN2C(=O)c2ccc(-n3cccc3)nc2)cc1
",3.8582,0.6970185816429999,2.620222034067229
"COc1ccc(C=O)c(OS(=O)(=O)c2cccs2)c1
",2.3369,0.6264238424399999,2.3853258666014407
"COc1ccccc1/C=C1\C(=O)ON=C1c1ccc(C)c([N+](=O)[O-])c1
",3.25632,0.363218769371,2.5004066207920275
"COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
",2.8732,0.749434803431,3.416077743505273
"CCC[C@@H]([NH2+]C1CCC(O)CC1)c1ccccc1
",2.3947,0.8249194071179999,3.742400449573995
"Cc1nnc2sc(-c3ccc(CNC(=O)Cc4ccc(Cl)cc4)cc3)nn12
",3.67352,0.5422010358780001,2.201244896749264
"COc1ccc2cc(CNC(=O)N3CCC[C@H](O)C3)ccc2c1
",2.5147,0.913640254684,2.4353253613757104
"Cc1ccsc1[C@@H]1CC(=O)Nc2ccccc2S1
",4.23212,0.809602850962,3.0217826980947056
"Cc1noc(-c2ccnc(-n3cnc(C(=O)NCc4cccs4)c3)c2)n1
",2.61722,0.581098653259,2.668691230354348
"Cc1cc(NC(=O)NCCc2nnc3n2CCCCC3)ccc1N(C)C
",2.74312,0.8592219802140001,2.4031640008981743
"N#C[C@]1(NC2CC2)CCC[C@H](Oc2cc(F)ccc2F)C1
",3.30058,0.909686757097,3.5029356315303204
"CC[C@@H]1C[NH+]2CCCC[C@@H]2CN1Cc1ccc(F)cc1F
",1.9964,0.900653310145,4.508812839193964
"C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)N1CCCC1
",1.7306,0.879019870708,2.5304928451976814
"CS(=O)(=O)NC1CCC([NH2+][C@H]2CCCc3ccccc32)CC1
",1.4878,0.890246573732,3.7597429116226
"Cc1cccc(C)c1C(=O)NNC(=O)[C@H](C)Oc1ccccc1F
",2.67104,0.843780874083,2.4544058049793063
"O=S1(=O)CC[C@@H](S(=O)(=O)N[C@H]2CCCO2)C1
",-0.7706,0.759494230291,3.833589793072061
"CC1(C)C(NS(=O)(=O)c2ccc(CCO)cc2)C1(C)C
",1.9343,0.877586294304,2.3868018900659944
"CC[C@H](COC)NC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.9847,0.8617543040719999,3.1005601651890693
"COc1ccccc1NC(=O)CCSc1nnc(C(F)(F)F)n1N
",2.1402,0.6068136427149999,2.2801943424515567
"Cc1noc(C/C=N/c2ccccc2)c1[N+](=O)[O-]
",2.83622,0.467518558341,2.8600968739557158
"Cc1n[nH]cc1C[NH+]1CCC[C@@H]1c1ccco1
",1.23112,0.8458345213940001,5.148535396067782
"O=C1N[C@H](c2ccc(Cl)c(F)c2)Nc2ccccc21
",3.3332,0.8234579784289999,2.671652014443877
"CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
",3.47672,0.859340551849,2.2230791422957985
"CCn1cc(NC(=O)C(=O)N[C@@H]2C[C@H]2C2CCCCC2)ccc1=O
",1.8917,0.8320837361040001,3.2558400616561567
"CC(C)Sc1ccccc1C(=O)NC[C@@](C)(O)c1ccc(F)cc1F
",4.1028,0.7294109791850001,2.8404217279104795
"Cc1nn(CN2CC[NH+](C)C[C@@H]2c2ccccc2)c(=S)n1Cc1ccccc1
",2.29991,0.674994135229,3.883558341795871
"NC(=O)NN/C=C1/C(=O)NC(=O)N(c2cccc3ccccc23)C1=O
",0.4794,0.3740392252750001,2.3861936537590602
"O=C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
",2.347,0.843357730192,2.0429058498537667
"Cn1ccc2cc(C(=O)Nc3ccc(-n4cc(Br)cn4)nc3)ccc21
",3.7738,0.556464934571,2.395353159253565
"CC(C)[NH2+][C@]1(C(N)=O)CC[C@@H](Sc2nccs2)C1
",0.9836,0.8595140284810001,4.820394394065294
"COc1ccccc1Cc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1
",4.1112,0.660442525116,2.172908075742246
"O=C(NC[C@H](O)COCC1CC1)Nc1ccc2c(c1)COC2
",1.6258,0.721215474059,2.8983868676665563
"C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1cccc(Cn2cccn2)c1
",0.8417,0.888037537213,3.7703406414689775
"C[C@H]1CCN(C(=O)NCCCN2CCOCC2)[C@@H](C)C1
",1.5387,0.803505950115,2.962237532695585
"COc1ccc(-c2csc(NC(=O)c3csc(-c4ccco4)n3)n2)c(OC)c1
",4.7961,0.4672814156970001,2.3443494250045447
"CC1(C)OC(=O)C=C(C(F)(F)F)O1
",1.7421,0.557550384969,3.260220169589246
"CCOc1ccc(N2C(=O)C[C@H](NCC[NH+]3CCC(C)CC3)C2=O)cc1
",0.6216,0.7130587362549999,3.8031302734807326
"Cc1[nH+]ccn1C[C@@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1
",0.39342,0.8054329650300001,4.643722922561636
"CCCOCC(C)(C)C[C@H](C)[NH3+]
",1.4597,0.6141796532399999,3.9371880566448128
"O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c(Cl)cccc1Cl
",3.6043,0.619381948143,3.2944347208928555
"CCc1cnc(NC(=O)c2ccc(S(C)(=O)=O)o2)s1
",1.9543,0.937061638272,2.5618323754771812
"CCOCc1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
",3.7848,0.726252246524,2.0058714559568624
"CC[C@H](NC(C)=O)c1ccc([C@H](C)CC)cc1
",3.7873,0.798653492043,2.576875275666444
"CCc1ccccc1OC/C(Cl)=C/Cl
",3.9468,0.7359224629150001,2.4120036626152146
"COc1ccc(C(=O)COc2ccc3c(c2C)O/C(=C\c2ccccc2OC)C3=O)cc1
",4.89012,0.375680282428,2.3314428920155468
"CC(C)c1nccn1CC1=C[C@H](C(=O)N2CCCC[C@@H]2c2cccnc2)N=N1
",3.8736,0.766781811615,3.9157908204283514
"O=C(Nc1ccccc1)C(=O)Nc1cc(-n2cccc2)ccc1F
",3.1936,0.7164394392929999,2.0027103959632626
"Cc1cccc(CN(C)c2ncc(N)cc2C#N)n1
",1.8753,0.908738687518,2.5848280436696545
"COC(=O)NCCC(=O)N1CCOC[C@@H]1C1CC1
",0.3699,0.8062801472810001,2.8881840353728108
"Cc1ccc([C@](C)(O)CNC(=O)Nc2cnccc2C)o1
",2.32064,0.8068714941490001,3.115761810714924
"CCOCc1ccc(NC(=O)Cc2c(C)noc2Cl)cc1
",3.3541199999999995,0.871838698959,2.175275954200096
"COc1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4)cnc3c2)cc1
",3.3329,0.512866938377,2.005930151311992
"CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
",-0.5215,0.716313190173,3.4460141347405218
"CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)cc1
",4.6807,0.558376361775,2.3168276448297096
"CCCCn1c(N2CCC([NH3+])CC2)nc2ccsc2c1=O
",1.4688,0.939191466999,3.111609005047554
"Cc1ccc2nc(NC(=O)C[NH+]3CCC(Cn4nc(C)cc4C)CC3)sc2c1
",2.35166,0.6941392121850001,3.4630058138934325
"Cn1nccc1[C@@H](O)c1c[nH+]cn1C1CC1
",0.4523,0.831601882427,4.4667253924215355
"CC1=C[C@H](C(=O)Nc2ccc(Br)cc2)N=N1
",3.1258,0.8768670542560001,3.2748638539599986
"COCC[NH+](C)[C@H](C)c1nnc(-c2cccc(Cl)c2)o1
",1.6121,0.8875190785320001,3.975738906321959
"C=CCn1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
",2.3776,0.582786105644,2.614154472833168
"Cc1ccccc1N1C[C@H](C(=O)N2CCC3(CC2)NC(=O)c2ccccc2N3)CC1=O
",2.52212,0.7841902571799999,3.4467475291057657
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1
",2.15942,0.6380871677809999,3.183580860365957
"CS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
",4.1506,0.541745326184,1.9649488908165085
"COC(=O)/C(=C/c1ccc(C)o1)CC(=O)[O-]
",0.28442,0.553588748864,3.1201094771372415
"Cc1cc(S(=O)(=O)N2CCC[C@H](CC(N)=O)C2)c(F)cc1F
",1.54932,0.916603312376,2.7647854893838204
"Cc1ccc2c(c1)c(=O)c(C(=O)NCCc1ccco1)nn2C
",1.80742,0.802478686022,2.284540719719395
"CC(=O)N1CCc2cc(NC(=O)N3C[C@@H](C)C[C@@H](C)C3)ccc21
",3.1054,0.8545342212279999,2.9282817025856733
"Cc1ccc([C@@H](O)[C@@]2(C[NH3+])CC[C@H](C)C2)cc1F
",2.21582,0.8533794916230001,4.112336167516661
"Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccccc1Cl
",3.80362,0.545216411707,2.4220927549540345
"Cc1ccccc1CN(C)C(=O)CSc1nnc(C2CC2)n1C
",2.75162,0.760241571233,2.213200109512295
"CC(C)COC(=O)[C@@H](C)CS(=O)(=O)c1ccc(Br)cc1
",3.0581,0.720717449162,2.650047603611233
"CN(C(=O)[C@@H]1CCOC1)C1CCC([NH3+])CC1
",0.0344,0.7439198472830001,3.792817700113844
"COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12
",2.42582,0.612873094112,3.800557115003885
"C[C@@H](O/N=C(/N)Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
",2.8233,0.481468656336,2.609111994312362
"CC[C@@H](NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1)c1nc(C)cs1
",2.74502,0.812011403918,3.168815845557539
"C[C@H]1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC[C@H]1[NH3+]
",1.079,0.633268726357,3.4115678823459348
"C[C@@H](c1ccccc1Cl)N(C)C(=O)NCc1ccccc1C[NH+](C)C
",2.8871,0.8096460398790001,3.3625135044204164
"CC(C)(C)[C@H](NC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1)c1cccs1
",3.4903,0.830465424957,3.6325556322192667
"COc1ncccc1CNC(=O)N(C)[C@@H]1CCN(c2ccccc2)C1=O
",2.0371,0.895801215451,2.83275626100672
"CN(C)[C@@H]1CCC[NH+](CCC(C)(C)O)C1
",-0.2437,0.700035737878,4.997202548415757
"Cc1noc(C)c1CSCC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",0.51154,0.803106969653,3.861099770691783
"O=C(NCc1nncn1C1CC1)C1(c2cccc(F)c2)CCCCC1
",3.2704,0.892005315359,2.5812800823304887
"Cc1ncsc1CCNC(=O)C[C@H]1COCCN1C(=O)N1CCCC1
",1.4169200000000002,0.8640067889299999,3.1114293070959995
"COC(=O)C1=C(C)Nc2[nH]ncc2[C@@H]1c1ccccc1
",2.4141,0.821656048125,3.00498566793023
"COc1ccc(OC)c(-c2nnc(NC(=O)c3cccs3)o2)c1
",3.0676,0.7638558579070001,2.169817395351457
"CC(=O)N1CC[C@H](C(=O)N2CCCCc3cc(Br)ccc32)C1
",2.9868,0.7601162333759999,2.636881018676835
"CN(Cc1cccs1)c1nc(C(F)(F)F)ccc1C[NH3+]
",2.5402,0.941315879865,3.086697613573256
"O=C(Nc1nccs1)c1cc2ccccc2cc1O
",3.2542,0.738808420563,1.9677837686993431
"CC[C@H](NC(=O)Cc1ccn(-c2ccc(F)cc2)n1)C(=O)OC
",1.6217,0.8283961250149999,2.6492526996624246
"CCCC[NH+](C)CCC(=O)Nc1ccccc1Cl
",1.9834,0.7839780523109999,3.471325881526658
"COCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N(C)C)n(C)c1
",2.2674,0.8016556965389999,3.3046851116823257
"C[C@@H]1OCC[C@@H]1C(=O)NCCc1cccc(OCc2ccccc2)c1
",3.3493,0.825774222768,2.818251371794805
"Cc1cc(O)c(C[NH+](C)C)c2c1C(=O)/C(=C/c1ccc(N(C)C)cc1)O2
",2.02732,0.830144887165,3.3821740181743865
"CCC(CC)(CS)C[NH+]1CCCSCC1
",1.7444,0.707315680872,5.200826299613387
"Cc1cc(-c2nnc(CN3CCC[C@@H]3c3c(C)n[nH]c3C)o2)c(C)o1
",3.62348,0.759931540957,3.345233397020161
"O=c1ccc2cc(O)c3c(c2o1)OCO3
",1.2273,0.664082025072,2.7496454622743998
"CCc1noc2ncnc(Nc3ccc(OC)cc3)c12
",2.9324,0.778378141936,2.2771481561341425
"Nc1nc(COC(=O)[C@H]2COCCO2)nc2sc3c(c12)CCCCC3
",2.001,0.661250359384,3.209170745452166
"C[NH+](Cc1cc(Cl)ccc1OC(F)F)CC1CC[NH2+]CC1
",0.9295,0.8142980048139999,4.868424918209416
"C[C@H]([NH2+]C[C@@H]1CCCn2cc[nH+]c21)C(=O)N1CCOCC1
",-1.0097,0.8124386486130001,5.0077691408384615
"Cc1ccc(-c2nnc(NC(=O)CCCOc3cccnc3)s2)c(C)c1
",4.01464,0.614881745467,2.2152061048482756
"Cc1ccoc1[C@@H](C)[NH2+]CCS(=O)(=O)N1CCOCC1
",-0.12558,0.81925782141,3.9478287564206864
"Cn1c(COC(=O)Cc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O
",1.3887,0.784805848501,2.3709651282547157
"C=C(C)Cn1c(C)c(C)c2cc(C[NH2+]C(C)C)ccc21
",3.3060400000000003,0.7918249815009999,3.3377542569299
"COc1ccc(CC(=O)NNC(=O)CC2CCCCC2)cc1OC
",2.3641,0.7837973686929999,1.9849169668859457
"COC(=O)CS(=O)(=O)[N-]c1ccc(Br)c(C)n1
",1.66052,0.793360429066,3.690137351071325
"CC[C@H](C)C1(C[NH3+])CCOCC1
",1.0712,0.688168789338,4.2336614155439785
"CC(C)c1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C5CC5)n[nH]4)CC3)noc2n1
",4.9853,0.58358874386,3.156086375066637
"Cc1ccc(-n2nc(-c3noc(CCC(=O)NCc4cccc(Cl)c4)n3)c(=O)n(C)c2=O)cc1
",2.19202,0.430757858811,2.4697387847307084
"O=C(C[C@@H]1C[NH2+]CCO1)NCCCCn1cc[nH+]c1
",-1.4491,0.628589918243,4.9677319594988205
"Cn1ccc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cccc21
",1.7557,0.761179923624,2.003524422818952
"CC(C)C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(Cl)c1)C2
",3.2508,0.7026838360109999,5.246339931913268
"C[NH2+][C@@H](Cc1ncnc2c1CCCC2)C(C)C
",1.1157,0.8589822163249999,4.074465806606069
"O=C(NCc1noc(-c2ccco2)n1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1
",-0.1755,0.645699326963,3.9551371557876154
"CCc1onc(C)c1NC(=O)N1CCC[C@@H]1c1ccc(C)s1
",4.28434,0.8804635987430001,3.198411787907605
"COC(=O)c1ccccc1C[NH+]1CCC(OC(C)(C)C)CC1
",1.8356,0.8687542242209999,3.517785904475533
"CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2c(C)cc(C)cc2s1
",3.95904,0.724122737628,2.2072532428656064
"O=C(NO)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1
",3.9518,0.447514786596,2.257833777055934
"CCCN1C(=O)c2c(C(=O)NCc3cccc(F)c3)ncn2C[C@]1(C)C(=O)NC1CCCC1
",2.6355,0.668695325876,3.1799207912554435
"C=CC/C(F)=C(/F)C(F)(F)F
",3.2754,0.43511718638,3.661436233733127
"O=C(NC[C@@]1(O)CCc2ccccc21)C(=O)Nc1ccon1
",0.5633,0.7325347686020001,3.1775692852489734
"CNc1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
",2.34702,0.641943924488,2.1565103008859428
"CC(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1
",3.5192,0.8206563155650001,2.2437019072513067
"Cc1cnc(NC(=O)Cc2ccc3ccccc3c2)s1
",3.78592,0.7700762128990001,1.923321630935204
"CCOC(=O)[C@H]1CCCN(c2c(O)c(=O)/c2=[NH+]\c2cc(C)cc(C)c2)C1
",0.33734000000000003,0.78896063362,3.786619098844557
"CCCc1c(C(=O)N2CCC(C(=O)N(C)C)CC2)cnn1Cc1ccccc1
",2.8243,0.7666862047030001,2.3192451298622743
"CCOc1ccc(F)c(C(=O)NC(CC)(CC)CC)c1F
",4.0621,0.793921648109,2.472169719333268
"Cc1cc(/C=N\NC(=O)C(=O)NCc2ccncc2)c(C)n1-c1cccc(Cl)c1
",2.90904,0.382282138587,2.3599643586694437
"Cc1cc(CNC(=O)N[C@@](C)(CO)C2CCCCC2)no1
",2.1135200000000003,0.779168577349,3.2205026235549186
"O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O
",3.5128,0.6404797847020001,2.6200879998013527
"COC(=O)/C([O-])=C1\C(C)=NC(=S)N[C@H]1c1ccccc1Cl
",1.5175,0.390116947344,3.6562252338616497
"Cc1ccc(N[P@@](C)(=O)c2nc3c(s2)CCCC3)cc1
",3.97562,0.842017486501,3.1798212954605956
"O=C(/C(=C(/[S-])NC1CC1)[n+]1ccccc1)c1ccc(OC(F)F)cc1
",2.8834,0.353159894009,3.067230576835982
"CNS(=O)(=O)Cc1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H]2C3)cc1
",0.9878,0.8346602965279999,4.902788422651958
"Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)N[C@H](C)c1ccccc1
",3.65462,0.611423052261,2.5876606155820205
"CCC[C@H](C(=O)NC(CC)CC)c1ccccc1
",3.8751,0.7530637352159999,2.4204886507574277
"C[C@@H](SCC1=NC(=O)C2=C(c3ccccc3)CSC2=N1)C(=O)N1CCN(c2nccs2)CC1
",3.4512,0.595502507901,3.728596039394402
"CN(C)S(=O)(=O)c1ccc(-c2ccc(F)c(O)c2)cc1
",2.4486,0.945582350217,1.9088004107760528
"COCC[C@@H](C)C(=O)NC[C@@H]1CCC[NH+](C)C1
",-0.3001,0.6960755669069999,4.616471087018061
"FC(F)(F)[C@@H](Cl)Cc1ccccn1
",2.7938,0.678699039473,2.9888799637853283
"C[C@@H](OC(=O)c1ccc(C(N)=O)cc1)c1nc2ccccc2n1C
",2.5902,0.7456721366069999,2.498235300856564
"C[C@H](NC[C@H](O)c1ccc(C(C)(C)C)cc1)c1ccc(F)cn1
",3.9024,0.8501089015019999,2.9722395322560047
"Cc1ccc(CCC(=O)Nc2nccc(C)n2)cc1
",2.66474,0.909908145891,1.845020738396311
"CC(C)c1nnc(SCC(=O)Nc2ccc(F)cc2F)o1
",3.202,0.8457080267489999,2.189918686745166
"CCOC(=O)C(C#N)=C1C=Cc2ccccc2N1CC
",2.88048,0.476527026397,2.770995190995833
"Fc1ccc(C[NH+]2CCC[C@@H](c3cc4ncccc4[nH]3)C2)cc1
",2.6645,0.763013622552,4.118382551001964
"CC(=O)Nc1ccc(SCC(=O)Nc2nnc(C(C)C)o2)cc1
",2.8822,0.782238544531,2.264835446050757
"CC(C)C1=NN=C(C(=O)NCc2cccnc2OC2CCCC2)C1
",2.8759,0.8653642027259999,2.88970905817062
"COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1nccs1
",3.1543,0.642179315032,2.339819643309814
"N#C[C@]1(NC2CC2)CC[C@@H](n2ncc3ccccc32)C1
",2.77568,0.923619570235,3.596622943836169
"CC[C@H]1CCC[C@@H](C(=O)C(C)(C)[NH+]2CCCCC2)C1
",2.6193,0.827199209517,4.51661538329601
"CCc1cc(CNC(=O)N2CCC(OCc3ccccc3C)CC2)on1
",3.43622,0.841982295796,2.3911611817713543
"COCCn1ccc2ccc(NC(=O)C(=O)N3CCCCCCC3)cc21
",3.0189,0.846523725711,2.2710356433098142
"CCCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C)s1
",2.6099,0.64148881722,2.449092335762593
"O=C([O-])Cc1csc(SC[C@@H]2Cc3ccccc3S2)n1
",2.2446,0.7922266404530001,3.662521253578701
"C[C@@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)Cc1cn2ccccc2n1
",4.363,0.669551747622,3.4798824402608712
"C[C@H]1CCCCN1C(=O)CO/N=C/c1ccc(N2CCOCC2)cc1
",2.2747,0.608003323719,2.7823431374437355
"CC(C)CC1=NN=C2CCN(C(=O)c3ccc4ncsc4c3)C[C@H]21
",3.6151,0.834874118112,3.564333199324092
"O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC2(CCc3ccccc3O2)CC1
",3.4492,0.6985226160369999,2.8691129283679104
"Cn1c(=O)n(CCC(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)Nc3ccccn3)ccc21
",0.9085,0.595728280932,2.420037127011321
"CCN(C(=O)c1cnc([C@H]2CCCO2)s1)[C@@H](C)c1ccc(F)cc1
",4.357,0.772364124918,3.32766698473308
"CN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1
",3.7595,0.465579733507,2.659405157956192
"CCN1C(=O)N=C(N)[C@H]1c1ccc(C)c(F)c1
",1.98792,0.8561875640819999,3.180579686204732
"COC[C@H](C)N/C(N)=[NH+]/C[C@H]1CN2CCCC[C@@H]2CO1
",-1.7405,0.438404371716,4.459412625489263
"NC(=O)COC(=O)c1cc(I)ccc1N
",0.5155,0.491591218917,2.1871308111116097
"CCN(CCC(=O)NCc1ccc(F)cc1)C(=O)c1ccoc1C
",2.8957200000000003,0.840936817077,2.126033952095643
"O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCc2ccncc2)cc1
",1.1739,0.529753525942,2.954781074639788
"C[NH+](Cc1cnc2cnccn12)[C@@H]1CCN(CC(F)(F)F)C1=O
",-0.0928,0.879444800534,4.593543481431828
"CCSc1ccc(NC(=O)NC2(CO)CCCC2)cn1
",2.6202,0.727796747564,2.56441296138334
"COc1cccc(C(=O)N(C2CC2)[C@H]2CCCc3ccccc32)c1OC
",4.386,0.7679846750120001,2.6892577163081746
"Cc1cccn2c(C[NH+](C)C3C[C@@H]4CC[C@H](C3)N4C(=O)OC(C)(C)C)cnc12
",2.58792,0.881355064592,5.252147512822599
"O=C(c1ccccc1Cn1cncn1)N1CCC(n2cncn2)CC1
",1.3952,0.72611725623,2.5000630864884936
"CC(C)(C)c1ccc(CNC(=O)c2cnc([C@@H]3CCCO3)s2)cc1
",4.2221,0.8671351340719999,2.844224336447839
"CCNC(=O)c1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1
",1.74314,0.760143163336,2.2299042032096104
"Cc1nc2sccn2c1CN1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1
",0.82232,0.7899492120630001,3.670727704066863
"COC(C)(C)CNC(=O)C(=O)Nc1ccc2[nH]ncc2c1
",1.0426,0.743122850754,2.514054761015723
"CC[NH2+][C@@H](C)c1ccccc1Oc1cccc(C)c1
",3.43162,0.853001378963,3.1617186811105427
"CC(=O)N1C[C@@H]2C[NH+](CC(=O)NCc3ccccc3)C[C@]2(C(=O)[O-])C1
",-2.5841,0.646293887499,4.563058257136238
"Nc1cc(NC(=O)CCN2CCOCC2=O)ccc1Cl
",1.1096,0.826068993471,2.241884201984844
"C[NH2+]C[C@@H](Cc1cccc(F)c1F)c1cccc(Cl)c1
",3.1377,0.861110475097,3.36010403114596
"COc1cccc(-c2cccc(C(=O)N3CC[C@]4(CCCN(C)C4=O)C3)c2)c1
",3.4467,0.804676148306,3.1502558018859963
"Cn1nc2n(c1=O)CCN([C@@H](C(=O)NC1CC1)c1ccc(F)cc1)C2
",0.5564,0.895774311393,3.1041819994036928
"N#CCS[C@H]1N=NC(=O)[C@@H]2C[C@H](c3cccs3)NN21
",1.90088,0.925860796427,4.901403616831766
"CN(C)CC[NH+]1CCC(NC(=O)C(=O)Nc2ccnn2C(C)(C)C)CC1
",-0.6983,0.629401647831,3.8900255891386335
"CCOc1ccc(NC(=O)N[C@H](C)C(=O)N2CCCC[C@@H]2C)cc1C
",3.30472,0.843356337383,2.787607087193166
"Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1N
",4.50732,0.634385576368,2.1541466477113715
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
",2.1353,0.800761040208,1.8088706595611688
"Cn1nc(-c2ccccc2)c([N+](=O)[O-])c1NCc1ccccc1
",3.6074,0.5624220386159999,2.1046355771696383
"CC(C)C[C@H](C[NH3+])C[NH2+]C[C@]1(C)CCCO1
",0.0231,0.654570033663,5.285148184680453
"C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccccc1C#N
",4.682180000000002,0.313567262401,2.8043853543127586
"Cn1ncc(C(=O)NCc2ccc(C[NH+](C)C)cc2)c1-n1cccc1
",0.7853,0.7095171464229999,3.0856739880726334
"CCOC(=O)[C@@H]1CCCN(Cc2ccc(Br)c([N+](=O)[O-])c2)C1
",3.1324,0.445770083374,2.583364133024148
"Cc1ccc2c(c1)CCN2C(=O)[C@H]1Cc2cc(F)ccc2O1
",3.02692,0.8006540911059999,2.6854725819522685
"CCN(C(=O)[C@H]1CCO[C@H]1C)c1ccccc1C(=O)OC
",2.2511,0.8002447657359999,3.227564561980349
"CN(C(=O)COC(=O)c1csc(-c2ccsc2)n1)[C@]1(c2ccccc2Cl)CCCCC1=O
",5.1788,0.429699080805,3.255515869950968
"N#Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)cc1
",1.08328,0.7778021685969999,3.0406517566701394
"O=C(C[NH+]1CCC[C@@H]1CO)N1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",0.3793,0.730833616818,4.662141803159686
"COc1ccc(OCC(=O)NN2CCCCC2)cc1
",1.5911,0.884984725837,1.8908293631049384
"CNS(=O)(=O)c1cc(NC(=O)NCCCc2ccccc2)ccc1C
",2.65742,0.660237231227,1.9069446427700496
"CSCC[C@H](NC(N)=O)C(=O)N[C@@H](C)c1cc(C)cc(C)c1
",2.27064,0.720938782411,2.9405913787151547
"Cc1cc(S(=O)(=O)N(C)c2cccc([N+](=O)[O-])c2)sc1C
",3.09824,0.6304554717,2.457898290761838
"CC(C)c1ccc([C@@H]2C[C@@H]2/C([O-])=N/S(=O)(=O)CCCF)cc1
",2.3617,0.570836591953,3.8569289406447513
"C[C@H]1C[C@@H](C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
",2.4925,0.7690665911,3.4408281498447315
"CCNC(=O)Cc1c(C)nc2ccccc2c1-c1ccccc1
",3.88882,0.768392570488,1.922155856889919
"Cc1csc(SCc2ccc(C(=O)N3CCO[C@H](C)C3)cc2)n1
",3.60472,0.7718759529449999,2.6768148718652203
"CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(C#N)c2)s1
",3.09438,0.896068518307,2.277948741802142
"C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",3.1546,0.593650895627,3.6660612556562233
"O=C1CC2(CCC2)NC(=O)N1c1ccccc1C(F)(F)F
",3.0744,0.85552006625,3.1045215901369536
"O=C([O-])[C@@H](CCO)Cc1ccc(F)cc1
",0.1167,0.771875530941,2.9335183660835007
"O[C@H](c1cc(F)cc(F)c1)C1([NH+]2CCCCC2)CCCC1
",2.3798,0.8798419792190001,4.3369982298130685
"CN(CCNC(=O)Nc1ccccc1CC(N)=O)c1ccccc1
",1.9723,0.7307062648370001,2.029194116207213
"COc1cccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)c1
",4.7209,0.503795445398,1.9031066899618096
"COc1ccccc1COc1cccc(NC(=O)N[C@H]2C[C@@H]2C)c1C
",4.11252,0.80029285862,2.7418714350192523
"C[NH2+][C@H](Cc1cccnc1)[C@H]1CCO[C@]2(CCOC2)C1
",0.7716,0.8989105463439999,4.95153217894482
"Cc1nccn1-c1cncc(N(C)CCn2cnnc2)n1
",0.69862,0.698048266377,3.1389265964725217
"COc1cccc(COc2ccc(-c3nc(C(=O)N4CCN(C(C)=O)CC4)cs3)c(F)c2)c1
",3.8411,0.531396924551,2.300157412010231
"CC(C)c1nc(NC(=O)NCc2ccc(N3CCO[C@H](C)C3)[nH+]c2)n(C)n1
",1.2994,0.831271851644,4.053210206846448
"c1cncc(-c2nc(N3CCCC3)c3c4c(sc3n2)CCCC4)c1
",4.2323,0.673917961514,2.342827034759249
"C[C@H]1C[C@@H](NC(=O)N(CCO)C2CC2)CN1c1ccccc1
",1.8201,0.8782175817579999,3.1096503054090183
"COc1ccc(C(=O)N2CC=C(c3ccccc3Cl)CC2)cc1OC
",4.2867,0.785466601085,2.0481816803803237
"O=C(Nc1ccnn1Cc1cccc2ccccc12)c1cccnc1Cl
",4.3853,0.524489210126,2.145785764767304
"CC[C@](C)([NH3+])C(=O)N[C@@H]1CCC[C@H](O)C1
",-0.1833,0.630222259608,4.133726952950326
"CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O
",3.687,0.568454446409,2.5778460062011237
"C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)N1CCOCC1)C2=O
",2.3013,0.660044343733,3.636642764260717
"C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)cc[nH]c1=O
",0.5144,0.890926817747,2.9223855440242783
"COc1ccc(C)cc1NC(=O)[C@H](C)SCc1ccc(C(N)=O)cc1
",3.36292,0.779984098464,2.375352969303359
"CC(C)[C@@H](C)NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl
",2.0973,0.90622973085,3.0795422335096347
"COC(=O)CN(C(=O)c1cccc(OC(F)F)c1)C(C)C
",2.3116,0.75778897383,2.146545268783818
"COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1S(=O)(=O)N(C)C
",2.6224,0.7869166642800001,2.2586043478594657
"CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCO[C@@H](C)C3)CC2=O)cc1
",1.3173,0.6964132016940001,3.089931274209988
"Cc1cccnc1[C@@H](NC(=O)NC[C@@H](C)CCO)C(C)C
",2.40482,0.722626829486,3.2112220378982617
"O=C(COc1ccccc1[N+](=O)[O-])NN[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
",1.689,0.366008376064,2.820942351414944
"O=c1cccc(Cl)n1CCCSCc1ccccc1
",3.8252,0.577940374028,2.2348232092587814
"CC(C)(C)C(=O)COC(=O)c1cc2ccccc2cc1O
",3.3174,0.863454960323,2.0501610293390535
"COCCN(CCO)C(=O)Nc1ccc2c(c1)COC2
",1.1894,0.8309774770110001,2.400736848023016
"Cc1ccc([C@@H]2COCCN2Cc2scnc2C)o1
",2.92644,0.857405670346,3.284413273185134
"CCOc1ccc2nc(NC(=O)Cn3nc(-n4nc(C)cc4C)ccc3=O)sc2c1
",2.69294,0.508163312793,2.473370684321901
"C[C@H]1CCC[C@@H](n2cnnc2SCC(=O)[O-])C1
",0.8713,0.757130790175,3.7722094729908577
"O=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
",4.7785,0.8090168302320001,2.547695388271892
"O=C(Cc1cccc(O)c1)NCc1ccc(-c2cccnc2)cc1
",3.3131,0.7450257315819999,1.8363914853086991
"CCOc1ccc(NC(=O)CC)c(C)c1
",2.74222,0.81970323911,1.5630486910365633
"CC(C)(C)[NH2+]C[C@@H]1CCCc2cccnc21
",1.8634,0.813362208273,3.8632577001138455
"CC(=O)N/C(=C/c1ccccc1)C(=O)N[C@@H](C)c1ccc(CCBr)cc1
",3.9784,0.5126328941,2.6687662800879717
"C[C@H](Oc1ccc(Br)cc1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1
",2.5801,0.755839215539,3.49144579115225
"COc1ccccc1[C@@H](C)CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.5583,0.858271428619,3.29485737801536
"C[C@@H]1CC=CC[C@@H]1COC(=O)c1cccn1C
",2.7842,0.589963257558,3.3868421652985514
"CCc1nn(C)cc1NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1
",3.2783,0.757938699103,2.7862188262282714
"CCn1cc(C[NH+]2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)cn1
",2.0546,0.763590385476,4.166845356322465
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)C1
",1.9104,0.844422040463,4.067206796759709
"COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=S)N=C2[O-])c1C
",3.62394,0.226225936919,3.0394179089431743
"O=C(NC[C@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1ccc(F)cc1F
",4.0268,0.8118511367899999,2.6323806373060954
"CSC[C@@H](C)N(C)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
",3.3942,0.8587691319740001,3.1589274592778067
"CCc1cccc(S(=O)(=O)Nc2c(C)n[nH]c2C)c1
",2.38974,0.902406560528,2.173248055950552
"O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1[N+](=O)[O-]
",2.0936,0.618538949082,3.0663421048482764
"CC(=O)Nc1cccc(OCC[NH2+][C@@H](C)c2cc(C)sc2C)c1
",3.02674,0.7569962310089999,3.467112555431654
"Cc1ccc(Cl)c(OC(=O)/C=C/c2ccccc2)c1
",4.26722,0.454558853741,1.8264027896783617
"[NH3+][C@H](CO)c1cc(C(F)(F)F)cc(Cl)c1Cl
",2.2875,0.8558389476360001,3.656943853959998
"C[C@H]1CSC(SCCC(N)=O)=N1
",1.0863,0.7582546808789999,3.835680995963561
"Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2cnc(C3CC3)s2)n1
",3.13864,0.853540103167,3.1308676959641994
"C[C@]1(NC(=O)COC(=O)c2ccc(C(N)=O)cc2)CCS(=O)(=O)C1
",-0.3643,0.718949678035,2.7801469991697316
"C=CCn1c(SCc2ccc(F)cc2)nnc1-c1ccccc1OC
",4.5711,0.439412992365,2.0684454669458745
"C[C@@H]1CN(CCC2([NH3+])CCC2)[C@H](C)CO1
",0.6503,0.7611094575740001,4.320519396445775
"CCO[C@H]1C[C@@H](NC(=O)C(=O)Nc2cccc(C)c2)C12CCC2
",2.39742,0.8385579788099999,3.6399939081204167
"CCCc1nnsc1C(=O)NCC1CCN(C(=O)c2snnc2C)CC1
",1.93272,0.808013411785,2.7297573480915176
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)Nc1c(F)cc(F)cc1F
",1.4043,0.849233151234,4.040662988520974
"O=C(NCc1ccccc1F)C(=O)Nc1ccccc1Oc1ccccc1
",3.8729,0.653748592183,1.834673299116128
"CN(C(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccccc1
",1.1678,0.845154359067,2.1712341264175268
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)c1occc1Br
",3.74102,0.8421825403319999,2.1596125879559867
"O=C1CCC(=O)N1c1ccc(C2(c3ccc(N4C(=O)CCC4=O)cc3)C(=O)Nc3ccccc32)cc1
",3.2799,0.568946954294,2.687219840644685
"C#CCSc1nc([O-])c2c(n1)NC(=O)C[C@@H]2c1ccc(OCC(N)=O)cc1
",0.6137,0.432428776943,3.6657164821500934
"CS(=O)(=O)[C@@H]1CC[C@H](OC(=O)CCc2cc(F)ccc2F)C1
",2.4063,0.777222279561,3.209413556029366
"COC(=O)[C@@]1(F)CCN(C(=O)[C@H]2CCCN2C(=O)Cc2cccs2)C1
",1.3952,0.761624306403,3.4573318745796917
"C[C@@H](C(=O)N1CCC(C)(C)C1)c1ccc2c(c1)OCCO2
",2.8198,0.834498440293,2.8612113588873815
"CC[C@@H]1CCC[C@@H](NC(=O)c2ccc(NC(=O)c3cnoc3C)cc2O)C1
",3.63952,0.7247263242,3.1296031647292137
"Cc1nn(C)c2nc(-c3ccncc3)nc(NC[C@@H]3COCCO3)c12
",1.56102,0.7780497978300001,3.1121642122593314
"O=C(Nc1ccc(O)cc1C(=O)[O-])c1ccc(Br)nc1
",1.1655,0.6550438393110001,2.5747297814054235
"Cc1cc([N+](=O)[O-])ccc1NC(=O)N(C)CCO
",1.35922,0.631909342257,2.07971254137653
"Cc1ccc(C[NH2+][C@H](c2ccc(Cl)cc2)c2ncon2)c(C)c1
",3.1928400000000003,0.7706747414630001,3.7063351515855003
"Cc1ccc(CNCc2cnc3cnc(Br)cn23)cn1
",2.48502,0.796790952774,2.784738607062525
"C[NH2+]C[C@@H]1CCCCN1c1nc2c([N+](=O)[O-])cccc2o1
",1.2881,0.684708613889,3.8384720759669118
"c1coc(C[NH2+]Cc2ncc(-c3ccsc3)s2)c1
",2.7282,0.775082015106,3.6337051695816585
"Cc1ccc2c(c1)c([O-])nc1c(C(=O)Nc3ccccc3Cl)sc(=S)n12
",4.56621,0.478320055143,2.92859619125502
"COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1Cl
",2.57402,0.818377671689,1.794643293500508
"Cc1cccc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1
",3.60642,0.886761023458,2.329971483051171
"CCOc1cc2oc(=O)cc(C)c2cc1CC
",3.06252,0.7544002843080001,2.11604072259342
"C[C@](O)(CNC(=O)C(=O)Nc1ccc2[nH]ccc2c1)c1cccs1
",2.1918,0.5487083771360001,3.0653250151808704
"Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3F)CC2=O)cc1Cl
",4.54162,0.75019593714,2.5088459458919883
"C[C@H]1CC(C(=O)NCCN2CCOCC2)C[C@@H](C)O1
",0.6384,0.829139110666,3.2324781622863106
"COc1ccc(C[NH+]2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c(C)c1C
",2.27854,0.8248452350480001,4.516340942878014
"Cc1noc(C)c1[C@H](C)NC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C
",4.3680400000000015,0.517696265933,3.184138932611524
"CC(C)[C@@H](NC(=O)CSc1nnc2n1CCCCC2)c1ccc2c(c1)OCCCO2
",3.7714,0.6822814177,3.0207908967609978
"Cc1nn([C@H]2CCS(=O)(=O)C2)c([O-])c1C(=O)Nc1cccnc1Cl
",0.92542,0.8158940820180001,3.395528881902385
"Cc1cc(CCCC(=O)Nc2cccc(-c3ncon3)c2)c(C)s1
",4.37634,0.6918383141419999,2.512244844123797
"C[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1F
",3.3557,0.8369612905410001,2.4942976691872527
"CC[C@@H](CNC(=O)Nc1nnc(C(F)F)s1)Oc1ccccc1C
",3.76322,0.768564569415,2.979341615437507
"COc1ccccc1COC1CCN(c2ccc(C#N)c(Cl)c2)CC1
",4.405880000000002,0.7618510608519999,2.1868954669458742
"O=C(CCCNC(=O)c1ccsc1)NC[C@@H]1CCS(=O)(=O)C1
",0.809,0.7276414133600001,2.8492988846817973
"Cc1noc(COC(=O)c2cc(Cl)c(Cl)n2C)n1
",2.38032,0.812040107753,2.608563620654396
"Cc1ncc(CN2CCC([NH+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1
",-0.09688,0.804753579632,4.1949176496966425
"CCN(CC)C(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(C(=O)[O-])cc1
",1.4394,0.7996313753659999,3.38796628451758
"CCN(C(=O)CNC(=O)NC1CCCCC1)c1cc(C)ccc1C
",3.28824,0.854698678783,2.202749910763842
"CC/[NH+]=C(/NCc1ncnn1C)N[C@H]1CC[C@H](SC)C1
",-0.7651,0.514455059338,4.582239961845383
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
",2.68584,0.6289835030309999,2.841699986750335
"O=S(=O)(/C=C/c1ccc(Cl)cc1)NCc1ccc2ccccc2c1
",4.5835,0.6938154959899999,2.054021432752561
"O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cn1nnc2ccccc2c1=O
",0.9788,0.677041850564,3.404981207868902
"CC[C@@](C)(NC(=O)c1cc(C2CC2)nc2ccc(F)cc12)C(=O)OC
",3.3228,0.82986913177,2.8769226328878563
"O[C@H](C[NH2+][C@@H]1CCCc2sccc21)C1CCCC1
",2.24,0.863489204943,4.238309296822913
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@@H](Sc2ccc(Cl)cn2)C1
",1.5755,0.8741454344509999,4.4973505396885916
"CCc1ccc([C@@H]2C[C@H](c3cccc(C)c3)n3nc(N)nc3N2)cc1
",3.87742,0.738424222007,3.4882864350192517
"Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1N1CCOC1=O
",3.25232,0.862076163459,2.2322342108436573
"O=C(/C=C/c1ccsc1)Nc1ccc(F)cc1OCC(F)F
",4.183,0.776637965686,2.4720300569386198
"COC(=O)C1=C(C)C(C(=O)COc2cc(C)ccc2C(N)=O)=N[C@@H]1C
",1.37442,0.7926821294290001,3.238476465534577
"COCC1(NC(=O)c2ccc(CCC(C)(C)O)cc2)CCCC1
",3.0791,0.801973561876,2.4575760710507577
"O=C(Nc1ccccc1)N1CCC[C@@H](c2nc3ccccc3o2)C1
",4.2393,0.7369216179029999,2.4310565683004928
"CC(C)[NH2+]Cc1ncoc1-c1ccc(F)c(C(F)(F)F)c1
",2.9713,0.873849498748,3.501529450391684
"Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2CC(N)=O)cc1F
",3.04462,0.778583812032,2.4545820287555298
"C[C@@H](c1ccccn1)[C@@H](O)c1cccc(I)c1
",3.5233,0.848249717973,3.0221719729908587
"COc1cccc(OCC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)c1
",0.322,0.719492716815,3.1061725784377696
"CCN(CC)C(=O)c1ccccc1NC(=O)NCCc1ccc(F)cc1F
",3.811,0.749355584632,2.0517998079918685
"COc1ncccc1CN[C@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",1.4644,0.871724543971,4.274158943412327
"CCCC(CBr)(CCC)CN1CCO[C@H](C#N)C1
",3.19228,0.6667130103360001,3.7509268046035817
"CCOc1ccc(CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)CC2)cc1
",3.1168400000000003,0.485635139417,2.1873453951107593
"CCc1ccccc1NC(=O)N(CC)C[C@@H]1COc2ccccc2O1
",3.9428,0.8662772355410001,2.6055139224806165
"CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCCCC1
",1.0509,0.749301972458,3.168931011069674
"COc1cc(Br)c([C@H]2OCC[C@@H]2CO)cc1OC
",2.5362,0.925409096416,3.212703624834525
"Cc1cc(C(=O)NCCc2cccnc2)[nH]n1
",1.08562,0.836391894103,2.3186992349017803
"COCCn1ccc2ccc(NC(=O)N[C@@H]3CCCc4occc43)cc21
",4.0798,0.699182126824,3.0289841798162174
"Cc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1
",4.03984,0.40519528611,2.4277467737123586
"N#Cc1cnc2ccc(Cl)cc2c1NCCNC(N)=O
",1.84008,0.752007174887,2.3771363997870427
"CC(C)N(C)C(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
",2.0269,0.858046955264,3.2812660736675334
"COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C1CCN(C)CC1)CC2
",4.3989,0.7266721535539999,2.79859465404356
"CCc1ccc(C(=O)N2CC[C@H](C(=O)[O-])[C@@H]2C)s1
",0.911,0.829043618444,3.7330985447717295
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
",4.33012,0.444103239845,2.6232328612567493
"CCOC(=O)C[C@@H](C)CNC(=O)N(C)[C@@H]1CCC[C@H](C)C1
",2.7958,0.762347569581,3.3815930821089437
"CC[NH2+][C@H](c1ccc(C)c(OC)c1)[C@@H](C)c1ccncc1
",2.82672,0.880087808079,3.753093389027061
"Nc1ccc2nc(NC3CC3)oc2c1
",1.9843,0.712612475109,2.3649405856921373
"O=C([O-])[C@H]1CCC[NH+]1CCn1ccnc1
",-2.3197,0.6415030900240001,5.277828022476581
"C#CCNCC(=O)N1CC[C@](CCC)(C(=O)[O-])C1
",-1.0221,0.508880334247,3.7651037402393737
"CCN1N=CC2=N[C@H](c3cccc(OCc4ccccn4)c3)N[C@@H]21
",2.3508,0.919006307621,3.89438791074162
"CC(C)(C)c1cc(C(=O)Nc2c(Cl)cccc2Cl)ccn1
",4.9382,0.814254984817,2.06883390383298
"O=C(Oc1ccc(Br)cc1C(=O)[O-])c1ccc(F)cc1
",2.1709,0.637584535928,2.243509641545284
"O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc2c(s1)CCC2
",3.7999,0.6351622864750001,2.3569715149278188
"CC1(NC(=O)CSCc2ccccn2)Cc2ccccc2C1
",2.9885,0.913342730579,2.5212680687252185
"O=S(=O)(/N=C(\[O-])c1scnc1C1CC1)c1ccc2ccccc2c1
",2.6695,0.528746824546,2.9699140257094747
"CCOc1ccc(N[C@@H](C)c2ccsc2)cn1
",3.7149,0.850747786695,2.7081454769357394
"CCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2CC)sc2c1CCCC2
",3.1805,0.451753658777,2.5565087310687904
"COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc21
",3.2089,0.6823806427670001,3.1012643493963914
"Cc1noc(C)c1CCCNC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",3.3479400000000004,0.798094443608,4.5254255033638255
"O=C(NCCc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCCC2
",3.4675,0.7525458165410001,2.5575797561774434
"O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccco1
",4.0606,0.507344093233,2.330215518979301
"CC(C)(C)c1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1
",1.7294,0.504696804401,2.682256885242328
"Cc1ccc(F)c(NC(=O)[C@H](C)n2cc(Br)cn2)c1
",3.29282,0.92457631169,2.5710656239113323
"COC(C)(C)CNC(=O)N[C@H]1CCCN(c2ccccc2)C1
",2.3796,0.878509047312,2.6622552122252223
"Cc1ccc(N2CCN(C(=O)NC3CCCCC3)C[C@@H]2C)cc1
",3.54782,0.88422093525,2.5203617250120747
"COc1ccc(OC)c(CN(C)Cc2cnc(C)s2)c1
",3.10072,0.8088688618909999,2.1771336525342946
"CC[NH+](CC)CC[C@@H]([NH3+])CC1CC1
",-0.2882,0.566754095631,5.4226184253237895
"COC[C@]1(O)CC[C@@H](C)C[C@H]1C
",1.82,0.6928871496879999,3.771187126323478
"COCCOc1ccccc1CN1CCNC(=O)C[C@@H]1c1ccccc1
",2.775,0.772553491225,2.642621831638081
"CNc1cccc(CO[C@H]2CCCc3ccccc32)n1
",3.7175,0.8914650204060001,2.758558631630222
"COc1cccc(C(=O)N2[C@H](C)CCC[C@H]2C)c1
",3.0983,0.7932913014380001,2.586367317142216
"Cc1ccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)s1
",2.36722,0.853339703882,2.19596457656527
"COCc1nc(CNc2cccc([N+](=O)[O-])c2C)cs1
",3.11822,0.645248350458,2.332774311874953
"O=S(=O)(c1ccc(Cc2nc(C3CC3)no2)cc1)C(F)F
",2.5341,0.846250711185,2.411772267647024
"Cc1cnc(N[C@@H]2CCCCC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1
",1.4089200000000002,0.515654857186,3.551356869672656
"Cc1nnc(NCCCSc2ccc(F)cc2)s1
",3.5799199999999995,0.633361990254,2.196643532500792
"C/C(Nc1ccc(C(=O)[O-])c(O)c1)=C1/C(=O)O[C@H](C)C1=O
",-0.044,0.468903408888,3.57442938365922
"COc1ccc(NC(=O)C2CC2)cc1-n1cnnn1
",1.0194,0.8983501513619999,2.0828027896783645
"CN(C)C(=O)CN(C)C(=O)CCNC(=O)/C=C/c1ccco1
",0.3457,0.753301011233,2.4294556648790646
"CCOC(=O)/C=C(\C)NNC(=O)c1cccc([N+](=O)[O-])c1
",1.2961,0.357794455034,2.2312954422945173
"CC1(C)OC(=O)N(C[C@H](O)c2ccccc2)[C@@]1(C)O
",1.6593,0.878911809362,3.3003770156702945
"COC(=O)C[C@@H](C)C(=O)NC1(c2ccc(F)cc2F)CCCC1
",3.0495,0.8370063715100001,3.0112977889481383
"CN1CCCc2cc(CNC(=O)N(CC[NH+](C)C)C[C@@H]3CCCO3)ccc21
",0.9041,0.755944495772,3.6491970647254126
"O=C(OC[C@@H]1CCOC1)c1cc(OCC(F)(F)F)c2ccccc2n1
",3.3692,0.7552546735629999,2.885061349349522
"COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)S[C@H](C)C3)cc1
",3.1075,0.387561127824,2.8906269947293897
"C[C@H]1CCC[C@@H]([NH+]2CCN(Cc3[nH+]ccn3C)CC2)C1
",0.1184,0.857277407335,5.6253972143932
"COCC(=O)N1CCN(c2ncccn2)CC1
",-0.2284,0.7496619267560001,1.998932201934748
"Cc1cccc(Oc2ccc(NC(=O)C(=O)N[C@H](C)CO)cc2)c1
",2.22282,0.7364649914370001,2.3797473559656344
"Cn1cc(NC(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)cn1
",2.2685,0.8562145550229999,2.746911999403693
"O=c1cc(C[NH2+]Cc2cccc(Cl)c2)nc(N2CCCC2)[nH]1
",1.2871,0.882465078388,3.3652495591098326
"CS(=O)(=O)[C@H]1CCC[C@H](Oc2cccnc2Cl)C1
",2.4696,0.80171233379,3.3105156248345238
"O=C(COC(=O)c1n[nH]c2ccccc12)NCc1ccc(Cl)cc1Cl
",3.3429,0.655035891669,2.0855292426771843
"CC[NH+](C)C[C@@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)C1
",0.29152,0.6898818255570001,3.888970711037352
"Cc1cc(N2CCC[C@@H]3C[NH+](C)CC[C@@H]32)nc(-c2ccccn2)n1
",1.3504200000000002,0.915682661985,4.308661802971594
"CSc1ccc(C)c(C(=O)N(CC(F)(F)F)c2ccccn2)c1
",4.32102,0.7449962501970001,2.4510408718749317
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1cccn1
",1.1902,0.852970914776,2.8712580990786662
"CCc1ccc([C@H]2CCCCC[NH+]2C2CCN(C(N)=O)CC2)o1
",1.8851,0.898659067262,4.477960810977282
"OCCC#Cc1ccc(CN2CCN(c3nc(-c4ccccc4)[nH+]c4c3CCC4)CC2)cc1
",3.1075,0.6130845040699999,3.158464436292938
"Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NC4CCCC4)n3)n2)cc1C
",2.63084,0.712428358437,2.492195412716775
"C[NH+](CC(=O)Nc1sccc1C#N)Cc1ccc(-c2ccc(Cl)cc2)o1
",3.18658,0.673120913415,3.6437629138133736
"CCc1nc(C)c([C@@H](C)OC(=O)c2ccc([S@@](C)=O)cc2)s1
",3.66932,0.760195297628,3.4044297098755205
"CCc1nnc(CNC(=O)[C@H](c2cccnc2)N2CCOCC2)s1
",1.1852,0.85575848815,3.0009815891950917
"Cc1ccc(CC(=O)Nc2ccc(OC(C)(C)C)cc2)cc1O
",4.05912,0.861882394851,1.9266694433035043
"COc1cccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)c1
",0.12172,0.703702280287,3.9832868393582452
"Cc1nc(-c2cccnc2)sc1[C@@H](C)NCc1cccc(N(C)C)[nH+]1
",3.24442,0.726424034842,3.8849350221555903
"Cc1ccc(-c2csc(C=O)n2)c(C)c1
",3.23944,0.711241161365,2.353705646276444
"C[S@@](=O)c1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
",2.5351,0.638520697341,2.7865546227393465
"COc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)CC2)cc1
",2.6710000000000003,0.667207469612,2.6944969699154946
"C=CCOc1cccc(NC(=O)c2cccc(N3CCCNC3=O)c2)c1
",3.4234,0.767494031997,2.1790713356175058
"COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc(O)c(OC)c1
",0.7866,0.602513275852,3.6082869536613593
"C[C@@H](c1ccccc1)n1c(-c2nccn2CCO)nc2ccccc21
",3.5014,0.594705761959,2.8399146864426825
"CC[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCO[C@]2(CCOC2)C1
",1.8567,0.853230094692,5.409835207260781
"CN[C@H]1c2cc(OC)ccc2CC[C@H]1[NH+](C)C(C)C
",1.1936,0.863767012023,4.2788678072567246
"COc1ccc(N2C(=O)CN(c3ccccc3)C2=S)cc1
",2.8333,0.810190458406,2.0863128512014004
"N#Cc1ccc(-c2noc(COc3cccc(NC(=O)C4CC4)c3)n2)nc1
",2.93078,0.711280286499,2.301531878997785
"Cc1ccc([C@@H](CNC(=O)NCCC(=O)N(C)C)N2CCOCC2)cc1
",1.14582,0.772745579272,2.648272075662261
"C[C@@H]1CNc2cc(F)c(Cl)cc2[NH2+]C1
",1.7356,0.639359243213,4.4833694554280665
"CNC(=O)c1ccc(NCc2ccccc2OC(F)(F)F)nn1
",2.3469,0.882860444745,2.3131022729738344
"CSc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c1
",4.5882,0.581845389698,2.1002999676341383
"O=C(NC[C@H]1CC=CCC1)N1CCN(c2ccccc2O)CC1
",2.5801,0.8410252294239999,2.7508058748920448
"Cn1ccnc1[C@H](NC(=O)CSc1ccc2ccccc2n1)c1ccccc1
",3.9662,0.490446615287,2.668575343536995
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1CC(=O)NNc1ccccn1
",-2.4321,0.550328927029,4.915721387779605
"Nc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1
",4.1283,0.813154442836,2.18663888435292
"COc1cc(C(=S)N2CCCC2)cc(Cl)c1O
",2.8255,0.833087532431,2.2223232103184607
"CC[NH2+][C@H](C)c1ccccc1-c1cccc(OCC)c1
",3.3966,0.838149935934,3.112713603152901
"CNC(=O)c1ccc(C[NH2+][C@H]2C[C@@H](C)CC(C)(C)C2)cc1
",2.3244,0.8789092327079999,3.9293282224578014
"CCN(CC)c1ccc(CNC(=O)Nc2cc(C(C)(C)C)on2)c[nH+]1
",2.9541,0.834142872777,3.4289254836682814
"O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2O)n1)Nc1ccc(Cl)cc1
",3.0461,0.223251019793,2.533774852354972
"N#Cc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1
",2.9595700000000003,0.7011746487170001,2.132389697715105
"O=C1/C(=C\c2ccc(Cl)cc2)S(=O)(=O)[C@@H](c2ccccc2)N1c1ccccc1
",4.8413,0.555972612503,2.848520423274328
"Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1
",4.98356,0.419013562406,2.3085564300135037
"CS(=O)(=O)/N=C(\[O-])c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
",2.2592,0.518458407899,2.5941035438689504
"C=C(C)C[NH+]1CC[C@H](C(=O)[O-])[C@H]1C
",-1.3943,0.5788156105219999,6.016951774200486
"Cc1cc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)c(C)o1
",3.28844,0.7860911613079999,2.765877321522465
"O=C1N[C@H](CCc2ccc(Br)cc2)Oc2ccccc21
",3.5302,0.912055872383,2.7777066647192843
"Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc1Cl
",3.31502,0.825259225695,2.747426789425949
"CC[C@H]1c2ccccc2CCN1c1nc(C2CC2)ns1
",3.9293,0.8265899972499999,3.1086392907139797
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc(C#N)[n-]1
",0.74998,0.889683047111,3.8322133817053783
"C[C@]1([C@@H]([NH3+])c2ccc(F)c(F)c2)CCCO1
",1.8169,0.828883138731,4.010405177687445
"Cc1nnc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cn12
",2.6264,0.563007499687,2.4338134813550063
"CC(C)C[NH+]1CCC(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
",0.7309,0.499294966048,3.4195845796408837
"CCc1nc(COC)nc(CC)c1CC[NH3+]
",0.5322,0.781603437702,3.4027970767469338
"C[NH+]1CCN(CCCNC(=O)C(=O)Nc2cc(Cl)ccc2O)CC1
",-0.6793,0.334119428576,3.220553814322969
"Cc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)cc1
",1.90552,0.471996162628,2.252359721468066
"N#Cc1ccc(-c2noc(-c3cc4c(s3)CCCC4)n2)nc1
",3.61058,0.704182864378,2.6087860790802484
"COc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1
",3.43052,0.833806994141,1.8682401318785065
"CC[C@H](NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccc(C)cc1
",3.20712,0.711680338971,3.172169957927752
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)Cc2cccs2)ccc1F
",2.1563,0.8356187423199999,2.6287131735635203
"CCc1ccc(CC(=O)N2CCN(c3ncccc3F)CC2)cc1
",2.6744,0.862715868167,1.9773639076689484
"FC(F)(F)c1ccccc1[C@@H]1CCC[C@@H]1NCc1ccncc1
",4.5263,0.856079779757,2.958498573215044
"C[C@H]1c2cccn2CCN1C(=O)CCn1c(CO)nc2ccccc21
",2.3236,0.7950661189020001,2.9457754609421545
"Cc1cc(C)nc(/N=C(\N)Nc2ccc(-c3ccccc3)cc2)n1
",3.81874,0.551024092729,2.117179961180653
"CC[C@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C
",2.36672,0.6455833737250001,2.8407496355415667
"CC[C@H](CS)C[NH+](C)Cc1ccccc1OC
",1.6659,0.7121214830920001,4.1385130327289925
"Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccc2sccc2c1
",5.66362,0.493857407355,2.1428555464649346
"CCc1nn(C)cc1C(=O)Nc1ccc(C(=O)NC)cc1
",1.5944,0.903851721648,2.1218958750740797
"CC(=O)N1N/C(=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)C[C@H]1c1cccs1
",2.69994,0.568014712043,3.3183207551867424
"O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.9754,0.7146792569320001,1.8606804292780479
"CC(=O)c1ccc(C(=O)N=[N+]=[N-])cc1
",2.3397,0.309645098639,2.29729920917392
"C[C@H]1C[C@@H]2CCCC[C@@H]2[NH+]1C[C@H](O)COCc1cccs1
",1.8615,0.8463267848989999,4.868761240761601
"CCOC(=O)[C@H]1N=NC=C1c1ccc(Cl)cc1Cl
",3.7318,0.7716230593529999,3.4226732661420423
"CC(=O)c1cc(-c2ccnc(N3CCOCC3)n2)c(C)nc1C
",2.19464,0.8117806522229999,2.441675394275608
"Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1ccc(F)cc1F
",3.95822,0.737338493583,3.5307770462659267
"O=C(Nc1ccn(Cc2ccccn2)n1)c1c[nH]c2cccc(F)c12
",3.1991,0.592269914726,2.4051930696856
"Fc1ccccc1NC(=S)N1CCOCC1
",1.8547,0.762171993901,1.8917103482580304
"O=S(=O)(c1cccs1)N1CCn2c(nnc2C(F)(F)F)C1
",1.5629,0.840998879821,2.6593605965594906
"CSCc1ccc(C(=O)Nc2ccccc2C[NH+]2CCCC2)cc1
",2.9806,0.838422714548,3.125444672121886
"CCCCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O
",2.52662,0.63425937821,2.267669759171868
"C[C@H]1Oc2ccc(NC(=O)CCCC3CCCC3)cc2NC1=O
",3.705,0.8457325684639999,2.6793680187183675
"CSc1ccc(C)c(C(=O)Nc2cccc(Cl)c2-n2cncn2)c1
",4.20332,0.681698062572,2.3284013560262182
"C=C(C)CCc1cc(C)cc(C)c1
",3.81214,0.592392825771,2.0336793104483863
"CCC(CC)n1ccc(C[C@@H](CO)c2ccc(F)cc2)n1
",3.7019,0.82052942727,2.938841345849573
"Cc1[nH+]c2ccccc2c2c1C[C@@H]([C@](C)(Cl)Br)O2
",3.61572,0.7151292072100001,4.688991624834523
"Cc1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@H]2C(=O)[O-])c1Cl
",0.03752,0.841000681715,4.633217179598666
"COC[C@@H](C)NS(=O)(=O)c1ccc(F)c(Cl)c1
",1.7923,0.901584317881,2.4543850373753
"C[C@@H]1CC[NH+](CCOc2cccc(S(C)(=O)=O)c2)C[C@@H]1O
",-0.2455,0.813336105871,4.416494324605106
"CS[C@@H]1CCC[C@H]1NC(=O)N1CCN(Cc2ccccc2)CC1
",2.7979,0.914465643909,2.9535055975340097
"Cc1[nH]c(SCC(=O)N[C@@H](C)C(C)C)nc1Cc1ccccc1
",3.56172,0.7443732078640001,2.6980950073547305
"COc1ccc(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1Br
",4.2678,0.747124399355,2.384121614788308
"CC(=O)NCc1ccc(C(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
",3.0641,0.629021798821,2.4901332104371896
"CC(C)[C@@H](NC(=O)c1[nH]nc2c1CCCCC2)c1cccs1
",3.8672,0.814142689172,3.1648879665676533
"CCOc1ccc(NC(=O)C#Cc2ccccc2)cc1
",3.0755,0.855653198585,1.9351505434020488
"Cc1cc(S(=O)(=O)NCc2ccc(C#N)cc2)ccc1OC(C)C
",3.1324,0.8613267100799998,2.035916720073935
"Cc1ccc(NC(=O)N(C)[C@H]2CCN(c3ccccc3Cl)C2=O)cc1Cl
",4.57102,0.79542340233,2.7407671757676346
"CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1
",2.6575,0.350754197016,2.3169543801057007
"CCCCCn1nc(C(=O)NC2CCN(C(=O)C3CC3)CC2)c2ccccc2c1=O
",2.7175,0.7081797581199999,2.2518077883943004
"C[C@@H](CCCN1C(=O)c2ccccc2C1=O)[NH2+][C@H]1CCN(C)C1=O
",0.2454,0.77815749463,3.8443400751632817
"CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C)C(=O)N23)cc1
",3.5993,0.842228892563,2.942319461735869
"Cc1ccc(Cl)cc1N1C[C@H](C(=O)OCc2nccn2C)CC1=O
",2.47822,0.7962977956239999,2.7799755993640267
"CC[C@H](C)N(CC)c1c(C[NH2+]C2CC2)c(C)nn1C
",1.57912,0.8199015452249999,4.2299873085615225
"Cc1nn(C)cc1[C@H](C)NC(=O)Nc1ccccc1OCC1CC1
",3.40002,0.836774536828,2.672132660213625
"CCOc1ccc(S(=O)(=O)Nc2c[nH]nc2C)cc1Br
",2.68012,0.855256609782,2.6171795716152118
"C[C@H]1CCC[C@H](C)[NH+]1CC(=O)NC(=O)NCCc1cccs1
",0.9622,0.766403472167,4.160997699949961
"Cc1cc(C)c2[nH+]c3c(c(N)c2c1)CCCCC3
",3.12184,0.697984404493,3.506397326444404
"OC1CCN(c2[nH+]cccc2NCc2ncc(-c3ccccc3)s2)CC1
",3.1974,0.716130825238,3.264386532420704
"CCC[C@@H]1CN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CCO1
",2.4858,0.896108233553,2.843220885277981
"c1ccc(-c2noc(C3CC[NH+](Cc4cncs4)CC3)n2)cc1
",2.1556,0.800425908293,3.563523719462127
"O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1
",2.7686,0.352855370575,3.038320633069315
"O=C(Nc1ccc2oc(C3CC3)nc2c1)N1C[C@H]2CCCC[C@H]2C1
",4.3591,0.8547103326459999,3.0870312445908703
"CC(=O)Nc1c(C)cc(NC(=O)Nc2cc(Cl)ccc2C)cc1C
",4.86766,0.710204610537,1.9478259400846945
"COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N1CC2
",2.7035,0.549405960968,3.9211402491416742
"Cc1nnc(N(C)C[C@H]2CCC[NH+]2C)c(C#N)c1C
",0.07842,0.858714788256,4.802241390887836
"Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C)c(Cl)c2)c1
",4.9067300000000005,0.586043844145,2.1660581512128694
"CC(C)C[C@H](C)[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",0.7035,0.765013475196,4.658835118081504
"C[C@@H]1CC[NH+](CC(=O)NCc2ccc(COc3ccccc3)cc2)C[C@@H]1O
",1.1674,0.6951447692530001,3.856582399534727
"CC(=O)Nc1cccc(C(=O)OCc2cnn(-c3ccccc3)c2)c1
",3.1877,0.7162310351219999,1.945158928484334
"O=C1N(CC2CCCCC2)CCC[C@]1(O)C[NH2+]Cc1ccccn1
",1.0788,0.8297838148219999,3.6695114793049823
"Cc1cc(F)ccc1[C@@H](O)Cc1nccs1
",2.86672,0.883290432802,2.777119238575384
"COc1ccc(C)cc1C[C@@H]([NH3+])[C@@H]1C[NH+](C)CCN1C
",-1.01468,0.779073214788,4.8782162029644205
"CCOC(=O)c1ncn(CC23CC4CC(CC(C4)C2)C3)c1N
",2.8584,0.8618618343529999,3.898446659893773
"COc1ccc(CN(C(=O)c2cc(C(C)C)n(C)n2)[C@@H](C)C2CC2)cc1
",3.993,0.727787105927,2.937861271108913
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1
",4.4194,0.579215601853,2.8336132430532253
"CCc1ncc(C(=O)NCc2cc(-c3cccc(Cl)c3)no2)cn1
",3.2774,0.7562432624240001,2.335513740444867
"CC(C)(C)c1nnc(SCc2coc(-c3ccc(F)c(F)c3)n2)n1N
",3.5149,0.5497676457630001,2.662121470290355
"CCN[C@@]1(C(=O)OC)CCC[C@H](N2CCC[NH+](C)CC2)C1
",-0.3293,0.72285082996,4.747063843105306
"CCNC(=O)c1cccc(NC(=O)CNc2cccc(F)c2C)c1
",2.9344200000000003,0.7561641331919999,1.903160473335598
"Cn1cccc1CNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1
",1.5707,0.764830300573,3.02721007632677
"Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1
",4.01092,0.650300289937,3.307641886529888
"Cc1cc([C@H](C)NC(=O)C(=O)Nc2ccc(C)c(F)c2)c(C)s1
",3.62836,0.820488465429,2.6481406106425727
"CCOC(=O)CCC(=O)C[C@H]1CCOC2(CCCC2)C1
",3.0283,0.6949410834399999,3.5376231518050516
"Clc1cc(Br)nc2[nH]cc(I)c12
",3.5834,0.552626817442,3.2801695334358083
"CCOc1ccc(NC(=O)N(C)C[C@H]2CCCO2)c(C(F)(F)F)c1
",3.7468,0.85782986718,2.7069533574268596
"C[C@H]([NH2+]CCNC(=O)c1ccco1)c1nccs1
",0.7905,0.771790314391,3.813673526497072
"CCOC(=O)NNC(=O)[C@H]1CCCc2ccccc21
",1.8838,0.8046679056559999,2.6212956041874658
"Cc1cc(C(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)c2c(C)nn(C)c2n1
",3.15844,0.555606357416,2.4629276478232693
"Cc1cc(C)cc([C@@H]2CCCN2C(=O)c2nccn3ccnc23)c1
",3.32344,0.714536417855,3.0165492528357984
"COc1cc([N+](=O)[O-])cc2c1=[NH+][C@H](C(=O)[O-])C=2CC[NH3+]
",-4.7816,0.38291306122,5.03772143041336
"CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)c1csc(-c2cnccn2)n1
",4.00182,0.638101571055,2.9437444106948707
"O=C1NC([S-])=N/C1=C/c1cc([N+](=O)[O-])ccc1Cl
",1.6218,0.389864809143,3.34617649349584
"C[NH2+]C1CCC(NC(=O)N[C@@H]2CCOC2)CC1
",-0.4211,0.652752741927,3.877410783058188
"O=C(c1cc[nH]n1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1
",2.1055,0.919812477384,3.3781921174560674
"CC1(C)C[C@@H](Nc2ccc3c(c2)CCC(=O)N3)C(C)(C)O1
",3.3293,0.861469826619,3.3925177788846854
"C=CCN(CCc1ccccc1)C(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",2.8112,0.7473359738840001,4.0854350556910495
"O=C([O-])[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CN1CSCC1=O
",-0.5711,0.725699709858,4.0877240777858805
"CNC(=O)[C@H](C)CN(C)C(=O)Nc1cccc(OCc2cccnc2)c1
",2.5064,0.797374198937,2.6879479449984043
"Cc1ccc(Sc2nccnc2Oc2ccc(C(=O)N3CCCCC3)cc2)cc1
",5.35462,0.553287714659,2.2157143332859306
"CC(C)[C@H]([NH2+][C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12)C(=O)N1CCCC1
",2.0215,0.8516704777770001,5.4170511718732826
"C/C(=C\CC[P@@](=O)([O-])OP(=O)([O-])[O-])CO
",-1.2862,0.487823916263,4.982161695796151
"Cc1c(C[NH2+]C[C@H]2CCC[C@@H]2O)cnn1C
",-0.04708,0.775767481719,4.3970671357294036
"COC(=O)N1CCN(CCNC(=O)c2ccccc2OC)CC1
",0.809,0.882896938334,1.8440796546306384
"Cc1ccc([C@@H](CNC(=O)C[C@@H](O)c2ccccc2)N2CCOCC2)o1
",2.20122,0.795957685353,3.035581380613963
"COc1ccc(N2CCC[NH+]3CCCC[C@@H]3C2)cc1F
",1.4818,0.891673975343,4.213629044631927
"CC[NH+]1CCN(c2cc(CNc3cccc(C(=O)OC)n3)cc[nH+]2)CC1
",0.0192,0.733595250722,4.265911951002122
"CCOc1ccc(NC(=O)c2cnn3cc(Br)cnc23)cc1F
",3.2819,0.742861740971,2.267126518535964
"CN1C(=O)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)c2cc([N+](=O)[O-])ccc21
",2.7773,0.583514912814,2.3908638883190068
"CCCCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C
",4.02312,0.7349124508220001,2.0254029941276794
"Cc1cc(F)ccc1[C@@]1([NH3+])CCCCC1(C)C
",3.17152,0.764375550742,3.560340555769949
"C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@]43CI)[C@@H]1CCC2=O
",4.5025,0.449054220592,4.276058339107534
"NC(=O)[C@@H]1CCC[NH+]1CC(=O)NCc1ccccc1CN1CCCC1=O
",-1.0422,0.609799524737,4.077571393087975
"O=CNCCCc1nc2ccccc2n1CCc1ccccc1
",2.9576,0.508732248778,2.086112397408222
"CC[C@@H]1CCC/C1=N\NC(=O)CCC(=O)Nc1ccc(C)c(C)c1
",3.70444,0.759397809838,2.808757000052889
"Cc1cccc(-c2nc3ccc(Br)cc3c(=O)[nH]2)c1
",3.66102,0.724788489821,2.0290822768578507
"COc1ccccc1CCNC(=O)N1CCC[C@H]([NH+](C)C)C1
",0.5562,0.850911389719,3.3878517382798137
"COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1
",0.2041,0.6965349068790001,2.9515566834850304
"C#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl
",2.2339,0.599614790696,4.22660916708203
"C[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)c1cccs1
",2.929,0.925190063612,2.85294494656293
"C[C@@H]1CCc2nc(CN(CCS(C)(=O)=O)C(C)(C)C)sc2C1
",2.9130000000000003,0.8169461236910001,3.4413320343642635
"COC(=O)/C(C)=C/Cn1cnc(C(=O)OC)n1
",0.184,0.56429060776,2.9018361470579475
"CCC[NH2+]Cc1nc2c(F)cccc2[nH]1
",1.1754,0.737012402004,3.5738007395552582
"CC[NH2+]Cc1ccc(S(=O)(=O)N[C@H]2CCCCC2(C)C)o1
",1.61,0.844481348688,4.087231837240122
"CC(C)[C@@H](NC(=O)[C@@](C)(N)C(F)(F)F)C(=O)[O-]
",-0.8432,0.71640258272,4.0373496699889815
"COc1ccc(CCNC(=O)[C@H]2CCCO2)cc1
",1.5329,0.868688341872,2.2278069584497366
"CCS(=O)(=O)N1CCN(C(=O)[C@@H]2C=C(c3ccc(C)cc3C)N=N2)CC1
",1.97264,0.809812773487,3.4253229449984044
"O=C(NC(=S)NNc1ccccc1)c1ccc2c(c1)OCO2
",2.0467,0.597438703438,2.051584895648295
"C[NH+]1CCCCC[C@@H]1C(=O)NCCn1ncc2ccccc2c1=O
",-0.03,0.851993997041,3.933888989454701
"Cc1cn2c([nH+]1)CC[C@H]([NH2+]C1CCC(C(=O)OC(C)(C)C)CC1)C2
",1.38932,0.857654022262,4.939208894427173
"CCc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1
",4.27184,0.858126624121,2.193483679051891
"O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(-c2ccc(F)cc2)s1
",4.4797,0.573723403862,2.3761948915519664
"C[C@@H]1C[C@H]1NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1
",2.4529,0.8512943509700001,3.040696459255172
"CO[C@@H](C)C(=O)N[C@H](c1ccccc1F)C1CCCC1
",3.2081,0.8849078275560001,2.9551562140142664
"Cc1ccc(C[C@H]([NH3+])C2(CC(C)C)CCCC2)nc1
",3.14952,0.856868212199,3.692331985416299
"O[C@@H]1C[C@H](CNCc2cc(F)cc(F)c2)[NH+](Cc2ccccc2)C1
",1.2727,0.7533760986570001,4.19415399599596
"COc1ccc(/C=N/c2ccccc2OC)cc1
",3.4544,0.751084084347,1.8236387987729792
"COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
",5.37254,0.505717923219,2.0364660062011257
"CCOC(=O)N1CCN(C(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1
",0.49174,0.74616213859,2.4292927537761884
"COc1ccccc1[C@@H](C)CC(=O)N[C@@H](C)C1CCCCC1
",4.2738,0.817048939737,2.7850696602477303
"COc1ccc2cc([C@H](C)C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)ccc2c1
",3.4838,0.740338712141,3.4647895152362485
"Cc1ccc(NC(=O)C(=O)NCc2ncn(C)n2)c(Cl)c1
",1.0318200000000002,0.840435738413,2.4681977318380053
"Cc1noc(C)c1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
",4.35254,0.574375060619,2.846733608153242
"Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1
",4.21542,0.391496426818,2.3225971587584433
"C=CC[NH+](CC(=O)N1C[C@H](C)O[C@H](C)C1)Cc1ccc(Cl)s1
",1.6082,0.803157252334,4.6452545936030285
"CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)c1
",3.212,0.480206696148,2.3284553140647417
"O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1
",2.0817,0.559913206076,3.003274373132585
"C[NH+](Cc1ccc(N)cc1)C[C@@H]1CSc2ccccc21
",2.173,0.8462655492829999,4.06226193587861
"CCCNC(=O)c1ccc(NC(=O)/C=C\c2cccs2)cc1
",3.5398,0.782416479914,1.9530706099340092
"CC(=O)N[C@H]1CCCN(C(=O)C[NH+](Cc2ccco2)Cc2ccco2)C1
",0.5848,0.77156902051,3.826814406536865
"C[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc2c(c1)OCCO2
",2.1097,0.79200700639,3.0485482899653187
"CCCCS(=O)(=O)N[C@H](C)C(=O)N1CCc2ccccc21
",1.6837,0.876202338654,2.6582825003700967
"Cc1ccc([C@H](NC(=O)[C@@H]2CCCO2)c2ccccc2)cc1
",3.37962,0.920589361553,2.59795110410629
"COc1cc2c(cc1OC)CN(C(=O)c1cc([N+](=O)[O-])ccc1N(C)C)CC2
",2.8765,0.5766479816350001,2.2918836685387878
"Cc1cccc(C(=O)N2CCCN(C(=O)NC[C@@H]3CCOC3)CC2)c1
",1.88902,0.915601076546,2.5732639224806166
"CC1CC[NH+](C[C@@H]2CCCN(c3ncccc3F)C2)CC1
",1.7519,0.92285583372,4.043905077227946
"Cc1ccc2c(c1)CCN2C(=O)[C@@H](Cc1cccc(F)c1)n1nnnc1C
",2.80214,0.708682624586,2.928659402387749
"CCc1ccccc1NC(=O)[C@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C
",3.57606,0.866468898524,4.3574959896851615
"Cc1nc2ccc(N(C)CC(=O)N3CCC(C(N)=O)CC3)cc2s1
",1.76482,0.921573376373,2.3836447442885245
"Cc1nn(C)c(C)c1CCNC(=O)CC1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",2.32574,0.7229965191940001,2.370251419207145
"COC(=O)Nc1cc(NC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)ccc1F
",4.2466,0.6615542880899999,3.032160977580377
"O=C(Nc1ccccn1)c1cc(-c2cccs2)[nH]n1
",2.7855,0.763803530819,2.244196470997045
"COc1ccccc1[C@@H]([C@@H](C)[NH3+])N1CC[NH+]2CCC[C@@H]2C1
",-0.2704,0.82959571995,5.201025934128195
"Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)o1
",2.44842,0.51475851205,2.6590033830596878
"CCCNC(=S)NNC(=O)c1cc(C)oc1C
",1.41534,0.568655463674,2.28522477582049
"Cc1nc(C(C)C)sc1C(=O)N1CCC[C@@H]1[C@H]1CCC[NH+]1C
",1.85662,0.928231469807,4.554936813022952
"O=C(NC1CC1)[C@H]1CCC[NH+](C2CCN(C/C=C/c3ccccc3)CC2)C1
",1.7377,0.808632003974,4.0614328987526855
"CCOc1cccc([C@H](C)NC(=O)NC2CCCCC2)c1
",3.7782,0.8409455997059999,2.296582845197681
"CC(=O)[C@H](C)S[C@@H](C(=O)N[C@H]1CCOc2ccccc21)C(C)C
",3.3617,0.849538835553,3.5811371236037592
"C[C@H]1C[C@@H](C)C[NH+](CC(=O)Nc2c(F)cccc2F)C1
",1.4641,0.873673047505,4.388900678488895
"COc1ccc(Br)cc1CN1C(=O)N[C@@](C)(c2cccc([N+](=O)[O-])c2)C1=O
",3.3331,0.434003968955,2.726771860200208
"Cc1ccc(-c2csc3nc(CSc4nnnn4C)[nH]c(=O)c23)s1
",2.83732,0.547142055332,2.769648857501725
"O=C(Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2)c1ccc2ccccc2n1
",4.5664,0.6868709457600001,2.180650984869642
"CC(C)c1nc([C@@H]2CCC[NH+]2Cc2ncc[nH]2)no1
",0.8361,0.8696323518819999,4.8828943171923
"Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2N)c1
",2.42682,0.514886462764,2.2039786245599142
"C/C(=C\C(=O)Nc1cccc(C(F)(F)F)c1)NNC(=O)C(=O)NC1CCCCC1
",2.6174,0.338410935755,2.483189344598149
"Cc1cc(C)cc(C[S@](=O)CCC[NH2+]C(C)C)c1
",1.91404,0.757664608935,3.9591053100980873
"NC(=O)c1cccc(C[NH2+]C[C@@H]2CC=CCC2)c1
",1.2052,0.761684735491,3.7767628756094975
"CSc1ccccc1[C@@H]([NH3+])c1cccc2ccccc12
",3.893,0.700415570949,2.9639111740031048
"Cc1cc(C)nc(N[C@@H](CCl)C(C)C)n1
",2.76874,0.7997203314519999,3.0256573435694296
"Cc1c[nH+]c(N2C[C@H](C3CC3)[C@@H]([NH3+])C2)nc1N(C)C
",-0.27318000000000003,0.84434010057,5.187521272544641
"Cc1ccccc1N1C[C@@H](C(=O)NCCCc2nnc(N)s2)CC1=O
",1.53062,0.769011876054,2.7766771673343538
"CC(C)(C)[C@H](Cl)CC[C@@H]1COc2ccccc21
",4.5963,0.683336031041,3.3471965024507595
"COc1cccc(-c2cc(N)n(S(=O)(=O)Cc3ccccc3)n2)c1
",2.519,0.767883205785,2.298907012134814
"COc1ccc(N2CC3=C(C2=O)[C@H](c2cc(OC)ccc2OC)NC(=O)N3C)cc1
",2.7094,0.817653042392,2.8852847959652426
"COc1cccc2c1CC[C@H]2[NH2+][C@H](C)CCN1CCOCC1
",1.3567,0.871608932868,3.831102546413982
"CCS(=O)(=O)[C@H](C)C(=O)Nc1ccccc1Cl
",2.1017,0.918927230283,2.430621960452223
"COc1ccccc1C(=O)NNc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
",2.1406,0.586081455185,2.2892474403595
"C[C@@H]1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)(C)CO1
",-0.5404,0.755470777395,3.379884961516208
"COc1ccc(C[NH+](C)C[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1F
",0.5061,0.707939836189,3.6981775452960153
"CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)C1
",3.2831,0.7502379072650001,2.297323136092114
"C[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(Cc2cccs2)CC1
",2.3213,0.758657297726,3.9923976300556383
"CCc1c([O-])nc([C@](C)([NH3+])CC)[nH]c1=O
",-0.727,0.720391917801,4.634723763687774
"COc1ccc(OC)c(N2C[C@@](O)(c3ccc(Br)cc3)[N+]3=C2CCCCC3)c1
",4.1166,0.6912144850830001,3.168624461735868
"CC(C)(C)c1nc2cc(Br)ccc2c(=O)[nH]1
",2.9831,0.798435799695,2.4388561676560254
"C#CCNCC(=O)OCC1CCCC1
",0.9426,0.408867608801,2.5482394318459853
"CC[NH2+][C@@]1(C(N)=O)CC[C@H](Sc2ccc(Cl)cn2)C1
",1.187,0.8682908910070001,4.560656602454209
"C[C@@H](C[NH3+])Nc1ccc([N+](=O)[O-])cc1
",0.6371,0.557145658951,3.1792897294859896
"Cc1c(-c2cccnc2)nn(Cc2ccccc2)c1N
",2.88402,0.7847275368500001,2.074886882924595
"Cc1ccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nc3ccccc3c2=O)nc1
",3.75924,0.29917527128000004,2.612604827197904
"N#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(=O)NC[C@@H]1CCCO1
",2.78698,0.622178943782,2.9451817911522515
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCCCSc1nccs1
",1.1898,0.609971578067,4.697011384881552
"O=S(=O)(C1CCOCC1)N1CC=C(c2ccccc2Cl)CC1
",2.9379,0.841153567827,2.614004675868076
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)CN1Cc2ccccc2C[C@H]1C(N)=O
",2.2573,0.881069471441,2.984100006834476
"CCNc1cc(C)ccc1C(=O)N(C)CC[NH+]1CCCC1
",1.17752,0.8355379808519999,3.5796702175638515
"CC[C@@H](CSC)N(C)C(=O)NCc1ccc([N+]2=CCCC2)cc1
",3.4782,0.757994447957,3.7787526663784
"COc1cccc(CNC(=O)C(=O)Nc2cccnc2C)c1
",1.65352,0.848352028677,1.9412868807599573
"O[C@@H](Cn1cnc2c(N3CCCC3)ncnc21)c1cc(F)ccc1F
",2.4383,0.7864591621250001,2.958985076326768
"Cc1ccc(NC(=O)COC(=O)[C@H]2CCc3[nH]nc(C(F)(F)F)c3C2)c(C)c1
",3.3321400000000003,0.764013269954,3.0478766495480567
"CN(C(=O)COCC1CC1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",1.2272,0.748978647602,3.4183118916699438
"CCN(CC)c1ccc(/C=N\NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
",2.35124,0.535603003922,2.5505731278299244
"CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)CC1
",3.2501,0.527842089817,3.293488744240729
"CC[C@H](C)CN1CCO[C@H](C#N)C1
",1.25688,0.666634894808,3.665292256543744
"Cc1n[nH]c(C)c1CCOC(=O)[C@H](C)C1CC1
",2.15834,0.799667541942,3.0892041009204503
"C[NH2+]C[C@@]1(c2cccc(C)c2)CCC[C@@H]1C
",2.24602,0.803020092512,4.047913289575557
"Cc1ccc(CN(C)C(=O)/C=C/c2c(Cl)cccc2Cl)o1
",4.56662,0.738210323321,2.3275542305117463
"O=C1CCC(=O)N1CCSc1ncc(-c2ccc(F)cc2)[nH]1
",2.4569,0.678605036551,2.4340288516922506
"NC(=S)S/C=C/C(=O)[O-]
",-0.7732,0.445721746548,4.623266134315856
"Cc1ccccc1NC(=O)C[NH+]1CCN(CC(=O)N2CCCC2)CC1
",-0.24358,0.8004316060860001,3.0947608515612566
"Cc1nn(-c2ccccc2F)c(C)c1CC(=O)NNC(=O)Cc1c[nH]c2ccccc12
",3.0421400000000003,0.429470509771,2.3548393679380624
"O=C(Nc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.7422,0.828646427376,1.9411155002995601
"C[C@@H](CNC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1
",0.8101,0.7094394402330001,4.149556374670878
"CSc1cccc(NC(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)c1
",1.2246,0.653218915586,3.72653780742086
"COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)nc23)c1
",2.9926,0.451249364022,2.4118053603164764
"Cc1no[n+]([O-])c1CC(C)C
",0.81492,0.604931179541,3.3623881347057183
"COc1cc(C)c(C(=O)N2CC3(CC3)c3ccccc32)cc1OC
",3.70422,0.840172769036,2.678689950684348
"CCN1C[C@@H](C(=O)NCc2cccnc2)CC1=O
",0.5662,0.861858568604,2.4762388589022244
"CC(C)(C)c1n[nH]cc1CNc1cccc(CN2CCCCC2=O)c1
",3.8318,0.8422748500849999,2.702613316349991
"CCOc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)cc1
",4.50922,0.488118261839,2.185372984542541
"CCOc1ccc(CN(C)CN2C(=O)C(=O)N(C)C2=O)cc1
",0.8952,0.585377531049,2.200654895648295
"CCn1cc(CC(=O)[O-])c2ccccc21
",0.9536,0.754413053718,2.5461309210017173
"CN(C)C(=O)CN1CCN(C(=O)CCc2nc(-c3cccnc3)no2)CC1
",0.2966,0.736122044347,2.303891995804056
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Nc2cnc3ccccc3c2)C1
",2.0133,0.886951225352,3.5454181491568684
"C[C@@H](CNC(=O)NNC(=O)Cc1ccncc1)Oc1cccc(F)c1
",1.5611,0.698657583264,2.699645748049413
"O=C(NNC(=O)c1ccccn1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
",4.4336,0.381820953188,2.1690150924230167
"Cc1nnc([C@H](C)[NH+]2CCC(NC(=O)c3ccccc3C)CC2)o1
",1.22474,0.8953603894519999,3.8387467346378834
"CCOC(=O)Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1
",-0.7274,0.641408622594,2.558208855295206
"Cc1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(C)c(Cl)c3)no2)cc1
",4.71324,0.660233246128,2.213903897060693
"CC(C)[C@H](NC(=O)C[NH+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1
",1.6185,0.6822091585600001,3.769407934275247
"CSc1nnc(Sc2ccc3nnc(C(F)F)n3n2)s1
",2.7865,0.676331982148,3.1040437306141104
"Cc1ccc(C)c(-c2cc3c4nnc(SCC(=O)NCc5ccccc5Cl)n4ccn3n2)c1
",4.72274,0.342755518242,2.6084225838596584
"O=S(=O)(NCc1ccccc1F)c1cccc2nsnc12
",2.3089,0.8007903949840001,2.2187005435090943
"Cc1ccc(-c2nnco2)cc1NC(=O)NCCc1ccc2c(c1)CCO2
",3.34412,0.711293704042,2.4206850660249746
"COC(=O)Nc1ccc(Br)cn1
",2.0224,0.807699548027,1.9911681348344104
"Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ncccn1
",1.88002,0.711868976599,2.6936208247421534
"CC[C@H](CNc1cc(-c2ccccc2)nc2ccnn12)OC
",3.2332,0.746564876375,2.910033880029193
"O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCc1ccccn1
",2.3371,0.638185958019,2.3296542613606004
"Cc1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)c(Cl)c1
",4.49152,0.8307006669570001,1.828381286214661
"CCOC(=O)C1=C(C(F)(F)F)NC(=O)C[C@H]1c1ccc(Cl)cc1
",3.323,0.838022960297,2.8771247297492732
"CSC1=C(C#N)[C@H](c2ccccc2C)[C@@H](C#N)C(=O)N1
",2.44638,0.903731165922,3.4824954347934884
"CCC(=O)N1CCC([NH+]2CCC[C@@H]2c2ccco2)CC1
",1.4004,0.916226327401,4.495023474340148
"Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1
",4.4401,0.555080148772,3.0901289007638013
"C[C@H]([NH2+]CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc(C(C)(C)C)cc1
",3.3041,0.7344646526649999,3.3212976925050985
"O=C(Nc1ccccc1Cc1ccccc1)[C@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1
",4.1979,0.587346411206,2.9886977485988533
"N#C[C@]1(NC(=O)Cc2c(F)cccc2F)CCSC1
",2.02278,0.92702683985,3.2082678344729034
"CCNC(=O)NCCCO[C@H](C)c1ccccc1
",2.4734,0.72981435616,2.357767365689554
"COC(=O)CCc1cs/c(=N\S(=O)(=O)c2cc(C)c(C)s2)[nH]1
",2.14974,0.83048439564,3.3535387418021423
"Cc1cccc(-c2nnc3sc(NC(=O)c4cccs4)nn23)c1
",3.47502,0.6056120133780001,2.3395211736626984
"CCn1ncnc1C[NH2+][C@@H](C)CCCCl
",0.7689,0.7168440500319999,4.331080145767232
"CC(=O)Nc1c(C)cc(NC(=O)N2CCC[C@@H]2CN2CCOCC2)cc1C
",2.5903400000000003,0.8473813581890001,2.7793257938909828
"CS(=O)(=O)c1ccc(Nc2ccccc2)c(N)c1
",2.4159,0.833239102341,1.7743883490688397
"CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC2CCSCC2)c1
",3.212,0.786575635664,2.941460671282295
"CC[C@H](NC(=O)N[C@H]1CC[C@H](SC)C1)c1cccs1
",3.7825,0.842291265491,3.5492166238247727
"C[C@@H]1CCN(C(=O)Nc2ccccc2N2CCCCCC2)C[C@@H]1O
",3.3016,0.858870963505,2.851818086444668
"O=C(CSc1ccccn1)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
",4.7181,0.5641558103109999,1.8540987429031084
"Cn1cc(C[NH3+])c(-c2cc(F)cc(F)c2)n1
",1.1072,0.826208623137,3.0474701536700106
"Cc1cccc(CSc2nc([O-])c3c(n2)NC(=O)C[C@@H]3c2ccc(OCC(N)=O)cc2)c1
",2.48912,0.41808597824,3.3383508657244247
"COCCn1cc(NC(=O)NCc2ccc(Br)s2)cn1
",2.6752,0.830049444262,2.369811341950141
"CC(C)S(=O)(=O)CC(=O)N[C@@H](C)c1noc(Cc2ccccc2)n1
",1.6608,0.820509277603,2.9498232874967907
"Cc1cc(C)cc(NC(=O)C(=O)N[C@@H](C)c2nnc3ccccn23)c1
",2.16204,0.719380254566,2.755120460942156
"COC(=O)[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1C
",0.0363,0.722999371041,3.6813446453257073
"COCc1cn(CC2CCN(Cc3[nH]cc(C)[nH+]3)CC2)nn1
",0.78732,0.8701285900419999,3.55623778026368
"C[C@H](NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21)c1ccc2c(c1)OCCCO2
",4.504,0.423505873263,2.907393635548248
"COc1cccc(CCC(=O)N2CCC(OCc3ccccc3F)CC2)c1
",3.9747,0.713462019626,2.0334543642048857
"C[C@@]1(C(=O)NCc2ccc(F)cc2)Cn2c(cc3ccsc32)C(=O)N1Cc1ccco1
",4.166,0.489916963532,3.214484216181221
"COC(=O)c1cccc(CCNC(=O)N[C@H]2CCCCC[C@@H]2CO)c1
",2.2561,0.544670408476,2.8390605141091747
"CCCN(C[C@H]1COc2ccccc2O1)C(=O)C1C[C@H](C)O[C@H](C)C1
",3.2686,0.806542883585,3.636763983242116
"O=C1C(c2[nH]c3ccc(F)cc3c2[O-])=[NH+]c2ccc(F)cc21
",0.9174,0.7115950893549999,3.7445652926706274
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2cccc(Oc3cnccn3)c2)C1
",1.6557,0.82739176602,3.61174856038302
"CC[C@H]1CCC[C@@]([NH3+])(c2cscc2Br)CC1
",3.9381,0.774509027175,4.393005597267864
"Cc1ccc(CSCC(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)cc1
",2.22782,0.8080903695939999,2.5469554059971
"[NH3+][C@@H](Cc1ccc(Br)cc1)[C@H]1CCc2cccnc21
",2.7271,0.924095605845,3.555113617891603
"O=C(CCC1CCCCC1)NNS(=O)(=O)c1ccc(F)c(F)c1
",2.6348,0.775142290583,2.1882207825892177
"CNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@]1(C)CCCO1
",1.9354,0.642556232036,3.0273517311393263
"COC(C)(C)C[C@@H](C)NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.9214,0.8772122784849999,4.4175361411491645
"CCn1nc(C)c(NC(=O)N(C)Cc2ccccc2F)c1C
",3.32284,0.924813128652,2.1646156648790646
"CS(=O)(=O)NCCCNC(=O)c1ccccc1F
",0.4948,0.7565369747849999,1.8350326944377555
"O=C(NCCc1cc(Br)ccc1F)NNC(=O)c1ccccc1O
",2.4805,0.59846860968,2.1245315410738304
"c1ccc(Cc2c[nH]nc2C2CC[NH+](Cc3cccc4cccnc34)CC2)cc1
",3.5112,0.541350304898,3.5271630647573002
"O=C(NCCN1CCc2ccccc21)[C@@H]1CCC[NH+](C2CCOCC2)C1
",0.6392,0.8268826568500001,4.108714863131445
"C[C@H](Sc1nnc(CN2CCCC2=O)o1)C(=O)N1CCC(Cc2ccccc2)CC1
",3.1539,0.621812492698,2.91299461028885
"CN(Cc1cccc(Cl)c1)C(=O)NCC(=O)NCc1ccco1
",2.3908,0.851194414723,2.08417409250046
"CC(C)C[NH+]1CCN(C(=O)N[C@H]2CC=CCC2)CC1
",0.6612,0.736614800019,4.436872527264389
"CC[C@@](C)([NH3+])c1nc([C@@H]2CN(C(C)C)CCO2)no1
",0.7184,0.8859531643240001,4.258068905680736
"CCC[NH2+]C[C@]1(c2ccc(Cl)cc2)CCC[C@@H]1C
",3.3712,0.772223619872,4.124752547911449
"CS[C@@H]1CC[C@@H](NC(=O)NCC2(O)CCCCCC2)C1
",2.655,0.696979855215,3.4267274112380965
"CCOc1ccc(NC(=O)CN2C(=O)c3ccc(C)cc3C2=O)c(C)c1
",2.93684,0.8321154550319999,1.9324141048482757
"CCc1cnc([C@H](C)NC(=O)NCc2ccc([S@](C)=O)cc2)s1
",3.0033,0.831528328159,3.319171606431828
"COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)c1
",4.0088,0.553411647035,3.1570546496053886
"CCC[C@H]1CN(C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)CCO1
",3.4814199999999995,0.870590559365,2.6263288181792763
"COCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(F)ccc21
",3.9513,0.6118313427440001,2.3463069241506407
"CCc1ccc([C@@H](O)[C@@]2(C)CCCO2)cc1
",2.8515,0.8422217862729999,3.2913655972678644
"Cc1cscc1[C@H]([NH3+])Cc1cccc2ccccc12
",3.73542,0.727812887629,3.2785525738844354
"C[C@H]1CCC[C@@H]([C@@H]2CC[NH2+]C[C@@H]2c2ccccc2Cl)C1
",3.8332,0.826358168309,4.310041902190912
"COc1cc(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)ccc1[N+](=O)[O-]
",0.3988,0.622024631899,3.7953297098755208
"CNC(=O)CC1CCN(S(=O)(=O)CCc2ccccc2)CC1
",1.4069999999999998,0.869134889122,2.1163759626458134
"O=C(CSc1cccc[n+]1[O-])NNC(=O)c1ccc(F)cc1
",1.0124,0.386219708277,2.285095813762439
"C[C@H](C1CC1)N(C(=O)c1cccc(F)c1)C1CC1
",3.2288,0.787088311691,2.6081671625313683
"COc1ccc(-n2c(SCc3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)cc1
",3.9231,0.316793039341,2.2452088887979222
"CCc1ccsc1CNC(=O)C(=O)Nc1cc(OC)cc(OC)c1
",2.5826,0.7849425951019999,2.3761512884905933
"C[C@@H](NC(=O)N[C@H](C)c1ccc2c(c1)CCC(=O)N2)c1cccc(Cl)c1
",4.3461,0.7161228943000001,2.9195307841966827
"Cc1cc(SC[C@@H]2CNC(=O)O2)ccc1N
",1.77772,0.626566013354,3.1639561616523064
"Cc1n[nH]cc1C[NH2+]Cc1cccc2ccccc12
",2.13492,0.736555726327,3.380740701766276
"Cc1ccc([C@@H](NCC(=O)N2CCCCC2)c2ccccc2)cc1
",3.68652,0.885470110587,2.286903786997289
"CC[NH+]1CCC[C@@H]1CN(CC(=O)N1CCNCC1)C(=O)c1ccc(OC)cc1
",-0.3636,0.6926895392360001,3.976997551197579
"Cc1[nH]c2ccccc2c1C1CCN(C(=O)Cn2ccnc2)CC1
",3.07902,0.795735494817,2.3948820347592488
"C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)C1
",3.276,0.638626093222,2.953273022034857
"CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@H]3C[C@H](Cl)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C
",4.6265,0.473327144524,4.53499570478916
"CCOc1ccc(F)c(C(=O)Nc2ccccc2O[C@H]2CCOC2)c1F
",3.7835,0.8231641398370001,2.724930273480732
"COC(=O)c1cccc(CCNC(=O)Nc2ncnn2C)c1
",0.9659,0.813492324943,2.3198273274100814
"CC(C)(C)c1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1
",4.6743,0.491836669792,2.2699027289002807
"CC(C)[C@H](CO)NS(=O)(=O)c1ccc(N)cc1Br
",1.3265,0.714784164862,2.8895198062402425
"CCc1onc(C)c1NC(=O)N[C@](C)(CC)c1ccccc1
",3.99232,0.846247506813,3.143529580691236
"CS(=O)(=O)N1CCCN(C(=O)Cc2c(F)cccc2F)CC1
",1.0012,0.8414552524719999,2.1206702802636794
"CC[NH+]1CCC[C@@H]1C[NH+](C)Cc1cc(C[NH3+])no1
",-2.5016,0.555897187002,6.558531070093077
"CCCCCC(=O)NNC(=O)C(=O)NC1CC1
",-0.0073,0.369690366806,2.0429562139475803
"CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@@H]2CCCO2)c(C(C)C)c1
",4.5141,0.7373118562729999,2.9364195194955407
"FC(F)(F)c1nnc2n1CCN(Cc1cccc(-c3ccccn3)c1)C2
",3.3747,0.705516186259,2.4038830279252004
"C[NH+](C)Cc1ccccc1N[C@@H]1CSCC(C)(C)C1
",2.2747,0.8813803207690001,4.171534307622395
"CC(C)(NC(=O)Nc1ccccc1SCCC(N)=O)c1ccc(F)cc1
",3.85,0.62247206977,2.2903121817713537
"CC(C)c1noc(CCNC(=O)/C=C/c2cn(C)c3ccccc23)n1
",3.0568,0.693055250728,2.4897530779967947
"CCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
",1.785,0.6272112007940001,2.1170493720373558
"CCOCc1ccccc1NC(=O)NCc1ccccc1CO
",3.0371,0.727228838883,1.9797663464004067
"COC[C@H](C)CC(=O)N1CCN(c2ccc(N)cc2)CC1
",1.59,0.8445021040199999,2.526995713515804
"CC(=O)c1ccccc1C(=O)N1CC[C@H](C)[C@@H](O)C1
",1.7321,0.831156782968,2.7919236394085463
"O=C(Cc1cccc2ccccc12)NCc1cc(-c2cc3ccccc3o2)on1
",5.0999,0.440827606559,2.2532760127555718
"CN(Cc1ccc(F)cc1)C(=O)Cc1cccc(OCC#N)c1
",2.92918,0.8165594167910001,2.0032678203111107
"CO[C@H]1CCC[C@H](OC(=O)Cn2cnc3c(cnn3C)c2=O)C1
",0.6308,0.781989982683,3.298413226254313
"CCOc1ccccc1NC(=O)c1cc2c(=O)[nH]c(=O)n(Cc3ccccc3)c2nc1C
",3.09252,0.48290944109,2.2065505843232387
"Cc1cccc(Oc2ccc(C[NH3+])cc2)c1
",2.52922,0.835766360633,2.259593625850004
"CCS(=O)(=O)C[C@@H](C)N[C@@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",0.8176,0.79278678487,4.637939075674712
"C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1-c1ccoc1C
",4.17612,0.43539699119,2.959451502393007
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NCc1nc2ccccc2[nH]1
",3.3644199999999995,0.641510229669,2.7123381896303997
"COc1cc([C@@H](C)N[C@@H]2CCOC2)ccc1S(C)(=O)=O
",1.5382,0.901535104968,3.0544201900382437
"C[NH2+][C@H](C(C)C)[C@@H](C)c1cc(OC)ccc1OC
",2.0251,0.844548034545,3.721910240219139
"C/C(CCc1ccccc1)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1
",3.4034,0.486030681927,1.9575137994651328
"COc1ccc([C@@H](O)C[NH2+][C@@H]2CCCOc3cc(C)c(C)cc32)cc1OC
",2.83134,0.812792524747,3.777362678899253
"O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2ccc(-c3ccccc3)cc2)N1
",2.95,0.692342030248,2.9191264131722234
"Cc1ccc([C@@](C)(O)CNC(=O)N[C@H](C)C[NH+]2CCCCC2)o1
",0.55202,0.629055029534,4.710738192970289
"COc1ccc(/C=C(\Sc2nc(C)n[nH]2)C(=O)[O-])c(OC)c1
",1.01342,0.6347849888229999,3.296537985181713
"CCC(CC)C1(C[NH2+]C)CCCC1
",2.1762,0.6763915424510001,4.101855134624211
"CC(C)C(=O)NCCO[C@H]1CCCC[C@@H]1C
",2.3539,0.732861763718,2.876776506358775
"CC(=O)C1=C([O-])C(=O)N(Cc2ccccc2)[C@H]1c1cccs1
",2.035,0.871852737823,3.0368294057736094
"N#C[C@@H]1CCC[C@H]1Sc1ccccc1Br
",4.23348,0.7774636881679999,3.333087414247599
"N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1N
",3.93098,0.745575612173,2.114274416081092
"Cc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)cc1C
",4.33974,0.505279941665,2.265348722426204
"COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N
",2.637,0.479426434131,2.483144117672465
"Cc1nc(Br)ccc1NC(=O)NCc1nc(C)c(C)s1
",3.54756,0.8081846729369999,2.573085865321508
"C[C@H](NC=O)c1nc2ccccc2n1[C@H](C)c1ccccc1
",3.4526,0.7167824616840001,2.96388905053486
"NC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)C1
",3.5909,0.878372481315,2.6502247382848068
"N#CCCN(Cc1cccnc1)C(=O)c1ccc(Cl)c(Cl)c1
",3.94448,0.80370208966,2.116831545772365
"CCC[NH2+][C@@H](C)c1cccc(N2CC3(CCOCC3)C2)c1
",2.3378,0.90229872208,4.30406745457858
"N#C[C@@H]1CNCCN1CCOc1ccc(F)cc1
",1.00188,0.8768027247319999,2.849781514662753
"c1nc(N2CCC[C@@H]2Cn2cncn2)c2cc[nH]c2n1
",1.2184,0.782699753615,3.219686558618488
"COc1c(C(=O)NCCc2ncnn2C)sc(C)c1Br
",1.92862,0.891047953661,2.8254534177690602
"CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)C#Cc1ccccc1)CC2
",1.5643,0.743364814472,3.6016277940813564
"Nc1ccccc1-n1ccc(C(=O)OCc2nccs2)n1
",2.268,0.591277896261,2.481883469108084
"C=CCOc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1
",4.5411199999999985,0.440824465337,2.359596014692359
"O=C(C1CC[NH2+]CC1)N1CCN2C(=O)N(CCc3cccs3)C(=O)[C@H]2C1
",-0.261,0.759770872797,3.8779731757676363
"CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc([N+](=O)[O-])s2)C1
",-0.3643,0.573905955737,3.7703606096186615
"Cc1nn(CCC(C)C)c(C)c1[C@@H](C)C[NH2+]C1CC1
",2.37534,0.806453151222,4.049816267837541
"C[NH+]1CCN(c2ncc(CN3CCOC[C@@H]3C#N)cn2)CC1
",-1.46432,0.778749888352,4.352186524259961
"Cc1ccc(N2CCC[C@@H](c3[nH+]ccn3Cc3ccccn3)C2)nn1
",2.22792,0.735317635837,3.7497050347467296
"Cc1nnc([C@@H]2CCCN2C(=O)c2c[nH]c3ccccc23)o1
",2.83662,0.7831942844609999,2.8087211396445793
"O=C([O-])c1cccc(CSc2nc(-c3ccccc3)n[nH]2)c1
",2.1275,0.732778075767,2.574807251417525
"Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C1)OCC(=O)N2
",1.7717200000000002,0.663732329162,3.0429403092583147
"COc1ccc(C)cc1NC(=O)[C@H](C)Oc1ccc(C(N)=O)cc1
",2.50852,0.8511258535840001,2.191939371412873
"CCCn1nnnc1CN1CCC(C(=O)c2ccc(O)cc2)CC1
",1.8836,0.8198862830120001,2.255286315695704
"C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccncc1
",4.42052,0.256652214627,2.250062165140859
"CC(C)N(C)C(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C
",1.8257,0.85528613223,3.055689142367127
"CCC(=O)N1CCc2cc(C(=O)N3C[C@@H]4[C@H](C3)C[NH+]3CCCC[C@H]43)ccc21
",1.1249,0.8614810695280001,4.549282062516296
"Cc1nc2ccccc2nc1SCC(=O)NCCc1ccc(F)cc1
",3.52832,0.6715105576610001,2.0251050823304872
"Cc1[nH]c2ccccc2c1C1CC[NH+](Cc2cc[nH]n2)CC1
",2.1619200000000003,0.6835084506039999,3.9699972033406032
"Cc1ccc(C)c(CS(=O)(=O)Cc2ccccc2SC(F)F)c1
",4.7331400000000015,0.670620973791,2.462185926819988
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN1CCN(C(=O)[C@H](C)O)CC1
",2.0573200000000003,0.8466187978380001,2.726763801988149
"C[C@H]([NH2+]Cc1cn2ccccc2c1C#N)[C@H](C)n1cccn1
",1.72058,0.784600118855,4.294662676908487
"COc1ccccc1N1CSC2=C(C#N)[C@H](c3ccc(F)cc3)CC(=O)N2C1
",4.0537800000000015,0.7560388901199999,3.012429461735868
"CC[C@@H](NC(=O)c1ccc(Br)cc1F)C(=O)OC
",2.2696,0.868435199261,2.406699266142041
"O=C(c1cccc2ccccc12)N1CCN(c2ccnc(N3CCOCC3)n2)CC1
",2.4288,0.669400698618,2.2091075677425116
"O=C(CCOc1ccccc1)NNC(=O)Nc1ccc(Cl)cc1
",2.9618,0.7288897267059999,1.772569143603203
"C[C@H](Cl)C(=O)Nc1ccc2c3c(c(=O)[nH]c2c1)CCCC3
",2.9727,0.8297442046979999,2.715946430595336
"CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)C(C)(C)C
",2.918,0.78056340506,2.32181629150835
"CCOC(=O)/C=C(/C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",2.4449,0.389358884818,2.290765323728872
"O[C@H]1C[C@H]2O[C@@H](O)C[C@H]2[C@H]1CC[C@@H](O)CCc1ccccc1
",1.8646,0.7550403324889999,3.876689874129573
"CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@]21O
",1.5777,0.371509210949,5.218021553044546
"CCC(=O)n1nc(SC)c(S(=O)(=O)c2ccccc2)c1N
",2.0702,0.868486685426,2.6548735799463397
"CC[NH2+][C@H]1CCC[C@H](OCC)C1
",0.9174,0.68017160358,4.6105438416984095
"O=C(COc1ccccc1)N1N=C(c2ccncc2)C[C@@]1(O)C(F)(F)F
",2.3479,0.903535193853,2.932503266389343
"CCc1noc(-c2ccc(CCNC(=O)c3cc(NC(C)=O)ccc3O)cc2)n1
",2.9355,0.5257553254990001,2.1875746776187874
"COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1O
",4.9441,0.6926049578229999,2.184517951002123
"CN(C)C(=O)CCc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1
",1.2022,0.849093661732,3.181383675821928
"Cc1nc(C)c(C(=O)Nc2ccc(C)c(OCCC(C)C)c2)o1
",4.27706,0.828442971802,2.291671641105701
"Fc1cccc(C[NH2+]Cc2ccnc(OC3CCC3)c2)c1
",2.4156,0.885964584126,3.1374262181623083
"C[C@]1(C[NH2+]C[C@H](O)c2ccc(S(C)(=O)=O)cc2)CCCO1
",0.256,0.807948961003,4.087121856410056
"O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2F)CC1
",2.4733,0.832826446318,1.8601471852609208
"N/[NH+]=C(/N)SCc1ccnc2ccccc12
",-0.263,0.298719482083,3.115051150933616
"CCCS(=O)(=O)[N-]c1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",2.681,0.822698276875,3.9222878839043562
"C[C@H]([NH2+]Cc1cccn1C)C1CCOCC1
",0.9036,0.819907806869,4.039284322187424
"CC1CCC(NC(=O)C[C@@H](NC(N)=O)c2cccs2)CC1
",2.5425,0.779225863531,2.752497929943445
"Cc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1
",2.69752,0.559236382003,2.5822990671885293
"COC(=O)[C@H](NC(=O)/C=C/c1c(Cl)cccc1Cl)C(C)C
",3.3204,0.653634610576,2.6338700429998787
"CC(C)(C)NC(=O)c1cccc2c1N[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@H]21
",6.3482,0.562777213599,3.541990609578304
"Cn1nccc1CNC(=O)c1cccc(C#N)c1
",1.22178,0.8870170926109999,2.124472439566574
"COc1cc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc(Br)c1O
",1.1437,0.797749162226,4.496382432532647
"CC(=O)Nc1cccc(NC(=O)N(C)Cc2sccc2C)c1C
",3.98724,0.858599323733,2.211335377369437
"Cc1cccc2nc(CN(C)Cc3nc(Cc4ccccc4F)no3)[nH]c12
",3.61622,0.550643032861,2.5567768494119854
"CC[C@@H](C)C[NH+]1C[C@@H]2CCCCN2C[C@@H]1C(C)C
",1.8101,0.8083963171699999,4.885513893534093
"CC(C)(C)c1csc(CNC(=O)Nc2cc(C#N)ccc2Cl)n1
",4.2873800000000015,0.8325041177600001,2.4106672455013065
"C[C@@H](COc1ccc(Cl)cc1)NC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12
",4.4860000000000015,0.4770778948210001,2.639261182369534
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)Cc1nc2ccccc2s1
",5.32442,0.43657954295,2.447418450212808
"CC[C@@H](C)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1
",2.3268,0.849512388695,4.50168463580918
"CC(C)CC1(CNC(=O)c2ccc(N)[nH+]n2)CCCC1
",1.8142,0.866798652905,3.621156454732097
"O=C([O-])C(=O)N1CC[NH+]2CCC[C@H]2C1
",-3.3742,0.422619769262,5.7546153407477645
"COC(=O)C1=C(CSc2n[nH]c(N)n2)[C@H](C(=O)OC)[C@@H](N)S1
",-0.2731,0.497472456247,4.057984325260135
"Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)nnn1Cc1ccccc1
",4.1939199999999985,0.7280887774320001,1.9322914012750851
"CCC(CC)Oc1ccc(C(N)=S)cc1Cl
",3.5416,0.8004846907400001,2.2307806757061144
"CC1(C)CCCc2[nH+]cnc(N)c21
",1.0918,0.654808295832,4.351408980778056
"C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.5676,0.8538881168529999,4.2461341279682365
"COC(=O)CCNc1cc(C(C)(C)C)nc(Cl)n1
",2.4025,0.673093526926,2.4653683106073
"Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",2.77694,0.610335271487,2.1815516057002995
"O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(Br)cc1F
",3.6808,0.656457769244,2.1336237202328916
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",1.6708,0.848715231293,4.273547578255797
"Cc1cccc(C)c1OC1CN(C(=O)c2cccc(N(C)C)c2)C1
",3.27284,0.8507208725390001,2.1518258109830235
"N#Cc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1
",4.9912800000000015,0.654535475322,2.225538020648296
"Cn1ncnc1CCNC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2
",1.1965,0.774844663927,3.7891953416212263
"CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc2c(F)cccc2s1
",4.5399,0.605645508685,2.17850686306578
"COc1ccccc1-c1nc2n(n1)[C@H](c1cccc(OC)c1OC)C(C(=O)Nc1cccnc1)=C(C)N2
",4.2935,0.372098807419,3.2261483464534244
"Cc1cc(C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)n[nH]1
",0.29532,0.7581905958040001,4.416627983623966
"CC[C@@H](C)C(=O)n1cnc2ccccc21
",2.7226,0.746431048936,2.713727398514484
"Cc1cccc(NC(=O)CCCc2ccc3c(c2)CC(=O)N3)c1Cl
",4.104419999999998,0.8265515056720001,2.2077199080624155
"Cn1cnc(CNC(=O)c2cncn2-c2ccccc2)n1
",0.9308,0.783390406807,2.574028488023595
"CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(C)=O)C1
",3.2794,0.8225863826719999,2.7395489797494985
"CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2[C@@H]1c1sccc1C
",5.08632,0.463945879694,3.3892609703259535
"C[C@H]([NH3+])C(=O)N(C)C1CCCC1
",0.0178,0.6429911507339999,3.4620734784810434
"O=C(CS(=O)(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCOCC1
",2.7030000000000003,0.77952889352,2.7493163441668016
"Cc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1
",3.2798199999999995,0.69899405779,1.8864586937252168
"O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1CCc1ccccc1
",5.4825,0.379085658748,2.670061225688567
"COc1ccccc1NC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(C)n2)CC1
",2.95026,0.690375308685,2.377064018287712
"C(#CCN1CCCC1)C=C(c1ccccc1)c1ccccc1
",4.2175,0.7336633041189999,2.314105874669273
"C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1
",1.3105,0.795329818953,4.0612870880895855
"O=C(CCCc1cccs1)Nc1cccc(C(=O)NC2=NCCS2)c1
",3.5421,0.794323911551,2.32944512448012
"COc1ccc(C)cc1NCCC(=O)Nc1cc(F)ccc1C
",3.89184,0.822009972669,1.8089811191276797
"Cc1ccc(CC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1
",3.65646,0.753850704177,1.8834729046490128
"O=C([C@@H]1CCS(=O)(=O)C1)N(Cc1ccc(Br)cc1)c1ccc(F)cc1F
",3.6952,0.703168248764,2.853238329613788
"N#Cc1cc(F)cc(-c2nc(N)ccc2[N+](=O)[O-])c1
",2.24978,0.657825168109,2.554629712755286
"Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccc3c(c2)OCCO3)n1C
",4.01802,0.374093726459,2.4268305314119303
"COc1cc([C@H]2Nc3ccc(C(=O)NC(C)(C)C)cc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC
",5.0672,0.614940905767,3.49106900783016
"CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Cl)cc(Cl)c1OC
",4.3303,0.6757190330349999,2.851945526824625
"CCC[NH+](CC1CC[NH2+]CC1)[C@@H](CC)C(=O)[O-]
",-2.2168,0.564624498362,6.2876806268370125
"Cc1nsc(N[C@H](C)c2cccs2)c1C(=O)[O-]
",2.04962,0.924670101562,3.627920225591339
"O=[N+]([O-])c1ccc(F)c2c1[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2
",3.9554,0.4999957263000001,3.6755941665608023
"OCC[C@H]1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccc(F)cc1
",2.4752,0.665614612188,2.9653426530740674
"Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4N=CSC4=NC3=O)cc2Cl)cc1
",3.66509,0.535169134565,2.9450833733975315
"CC1CCC(NC(=O)CS(=O)(=O)C[C@H]2CCCO2)CC1
",1.2751,0.839681130195,2.9474293058712355
"O=C1N[C@](c2cccnc2)(C2CC[NH2+]CC2)C(=O)N1CCO
",-1.2056,0.6413096292270001,4.107044010523697
"Cc1occc(=O)c1OCC(=O)Nc1cccc(C(F)(F)F)c1
",2.9845200000000003,0.927829028052,2.239702410336472
"C[NH2+]C[C@@H](C)C(=O)NCC(C)(C)N1CC[NH+](C)CC1
",-2.4592,0.531261100787,5.177927580054735
"CO[C@@H](C)c1nc(C)c(C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)s1
",3.26562,0.606001049795,3.0703094910424884
"CCC[NH2+][C@H](CC)[C@H]1CCCc2ccc(OC)cc21
",2.8671,0.831537031381,4.036639911597895
"COC(=O)c1cc(CNC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)oc1C
",3.93062,0.788291713042,2.7258142618471317
"CC1(C)[C@@H](NC(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)[C@@H]2CCO[C@@H]21
",1.4985,0.8166890214110001,4.213648860863408
"C[C@H]1CCC[C@@H]([NH+]2CCC([NH2+]C3C[C@H](C)O[C@H](C)C3)CC2)C1
",1.1318,0.8145704532420001,5.898297615959714
"CSCc1ccnc(NCCn2cc([N+](=O)[O-])cn2)c1
",2.1614,0.623729957826,2.6023271314238263
"COc1cc([C@H]2Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[C@H]3C=CC[C@@H]32)cc(OC)c1OC
",3.5598,0.610016025787,3.5437544031752948
"COC(=O)C(C)(C)[C@H]1CCCN(CN2C(=O)C[C@@](C)(C(C)C)C2=O)C1
",2.2763,0.561949120553,3.69834360285142
"CNC(=O)c1cc(N2CCO[C@H](C#N)C2)cc[nH+]1
",-0.41092,0.798969395229,4.4540397638795985
"C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
",3.9942,0.8831446426809999,2.0201894707064016
"COC(=O)c1cccc(N/C=C2\C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c1
",2.9028,0.243122204618,2.6855701748045284
"C[C@H](C(=O)NC(C)(C)C)N1CC[S@@](=O)C(C)(C)C1
",1.1325,0.831664676287,3.916081979349574
"N#Cc1cccnc1Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
",4.766780000000002,0.4271082680960001,2.5191995743015085
"COc1cccc(Cl)c1CN1C[C@H](CO)OC[C@@H]1C
",1.9302,0.923209931576,3.1663776474469527
"Cc1cccc(CCC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)n1
",2.08622,0.703894049277,2.5533235855109986
"CN(C)C(=O)[C@H]1C[NH2+]CCN1[C@@H]1CCCCC1(C)C
",0.29100000000000004,0.800246680915,4.602891390887836
"CC(=O)c1c[nH]c(C(=O)N2CCOC[C@@H]2C)c1
",1.0782,0.791847844451,2.9285686707631875
"Cc1ccc([C@@H]2CCCCCN2C(=O)[C@H](O)c2ccccc2)o1
",3.76532,0.910640529656,2.9255824892989613
"c1ccc(-c2nn3c(c2-c2ccc4nccnc4c2)CCC3)nc1
",3.5015,0.5553445400770001,2.558380880913095
"CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1cccc(Cl)c1
",2.254,0.6722181764030001,3.536187813260444
"CCC(=O)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1
",3.7004,0.603964101139,1.912124257036945
"O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccccc1
",2.7828,0.569631352614,2.5136355159956896
"Cc1csc(SCc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)n1
",4.7248199999999985,0.616318582381,2.2081444692207453
"Cc1cc(C)n(-c2ccc(C(=O)N(C)[C@@H]3CCC[C@H](C)C3)cn2)n1
",3.53484,0.8464414328569999,3.104083358745372
"CC[NH+](CC)[C@@](C)(CC)[C@@H](O)c1ccc(OC)cc1
",1.822,0.794624820097,4.019630409335453
"CCCCNC(=O)Oc1cccc2cccnc12
",3.1233,0.829516425383,1.9340432366428038
"CS(=O)(=O)CCCNC(=O)NC1(c2ccccc2F)CC1
",1.5487,0.7895670129510001,2.4161658876386483
"O=C(NCc1cccnc1)NCc1ccc(Oc2ccc(F)cc2)nc1
",3.4074,0.6984631358779999,2.0287347526215544
"NS(=O)(=O)C[C@H]1CCCN(c2ccccc2[N+](=O)[O-])C1
",1.0997,0.670192208761,2.760541383793313
"C[C@]1(c2ccccc2Cl)C[NH+]=C(N)N1c1ccccc1
",1.4707,0.886705844989,3.4775767610476387
"O=C(NCCCn1ccccc1=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",2.8117,0.8225987412770001,2.824352419368891
"Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1[nH]nc2c1CCC2
",3.6391,0.277888157917,3.0098253226593195
"Cn1ncnc1CCNC(=O)N1CCN(c2cc[nH+]cc2)CC1
",-0.2965,0.869295512879,3.3173158923768185
"O=C(C1CCCC1)N(Cc1ccccc1)C[C@@H]1CC(c2cccc(F)c2)=NO1
",4.5377,0.706015482114,2.733637069615792
"COCc1ccc(CNC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cc1
",1.8428,0.891653190323,2.7656828635906803
"CCC[NH+](C)C[C@@H]1CCN(C(=O)Nc2cccc(OC(F)F)c2)C1
",2.0665,0.8003445862790001,3.8742477674709743
"C[C@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc([S@@](C)=O)cc1
",3.0192,0.882081496902,3.363291004388985
"C=CCC[C@@H](C)[NH+]1CCc2nn(C)c(=O)cc2C1
",0.076,0.787272859967,4.901142394065293
"C[NH+](CC(=O)[O-])Cc1nccs1
",-2.0923,0.622484593392,5.1239019749845385
"COc1ccccc1C[C@@H](C)C[NH3+]
",1.1157,0.7498761284280001,3.0563735901589544
"CN(C(=O)CCCOc1cccc(F)c1)c1ccccc1S(C)(=O)=O
",3.0512,0.6995498181219999,2.2021181258087505
"COc1cccc(N2C[C@H](C(=O)Nc3cccnc3OC)CC2=O)c1
",2.0904,0.904316276316,2.508262649457864
"C[C@@H]1C[C@@H](NC(=O)Nc2ccccn2)CC[NH+]1Cc1ccccc1
",1.8391,0.808640143766,4.027181363411153
"C=C1c2ccccc2C(=O)N1CC(=O)NCCNc1cccc(F)c1C#N
",2.35218,0.7715530007420001,2.3853702938218277
"C[C@@H]1[C@@H](Cl)CC[C@H]1Cc1cccc(O)c1
",3.5882,0.742801688327,3.3500986013019745
"CC(C)=NNC(=O)c1ccc(Cl)cc1Cl
",3.119,0.622534577095,2.042081964957763
"Cc1nc(COc2cccc(C(=O)NNc3ccc(F)cc3)c2)cs1
",3.92652,0.634380781853,2.0679550823304886
"Cc1cc(C[NH+]2CC[C@H](C)C[C@@H]2c2ccc(C)o2)no1
",2.44054,0.935131620298,4.76050574289817
"O=C([O-])[C@@H]1c2ccccc2C[C@H]1P(O)(O)=S
",-0.2611,0.737740035757,4.16302799440561
"Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
",4.43232,0.743658458725,1.8884746813330828
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1cc(F)ccc1O
",2.0874,0.5479483525419999,2.0340787078850777
"COC(=O)c1ccccc1NC(=O)NCCn1c(-c2ccncc2)nc2cccnc21
",3.1016,0.461508743136,2.317054472833169
"CC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)OCCO4)nn2c1=O
",2.5897,0.470026901072,2.7585870967561377
"COc1ccc(SCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1
",3.3874,0.765025909635,2.440447743041245
"C[NH2+]C[C@@H](C)C(=O)NC[C@@H](C)C#N
",-0.90842,0.6088252397439999,4.556585016724738
"CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cccc(F)c1
",0.5911,0.8649372948370001,2.6718977889481383
"Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CCCN2CCc2ccccc2)[nH+]1
",3.22792,0.7465249352509999,3.5441246510631244
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
",3.1932,0.531348652246,2.933341081143478
"COc1ccc(NC(=O)Cn2cnc(C3CCC3)cc2=O)c([N+](=O)[O-])c1
",2.0663,0.6267287174880001,2.38297948946366
"N#Cc1c(NC(=O)CO/N=C\c2ccccc2)sc2c1CCCC2
",3.4877800000000003,0.65432670581,2.390476979814196
"COc1ccc(NC(=O)CN2CCN(c3ccc(OC)c(OC)c3)C2=O)cc1Cl
",3.2465,0.7327779027179999,2.119415348871652
"CC(C)C1CCC([NH+]2CCN(CC3=CCCOC3)CC2)CC1
",1.7484,0.8030653477959999,4.182968789879064
"C[C@@H](CC(=O)N(C)C)[NH2+][C@@H](c1ccc(F)cc1)C1CC1
",1.707,0.8520502059270001,3.898104199362253
"O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCS/C1=N\CCc1ccccc1
",2.8853,0.639540135605,2.5605096332147936
"CCn1ccc2ccc(NC(=O)C(=O)N3CCOCC3)cc21
",1.4585,0.8627340356000001,2.286253027516429
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",3.4896,0.905941771483,2.3612522988879405
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",1.8746,0.902766007375,2.616551236176642
"C#CCNCC(=O)N1CCOC(C)(C)C1
",-0.1534,0.5365468457379999,2.9177158580159244
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",3.36044,0.737482402333,2.5200410279251995
"C[C@H](NC[C@H]1CCC[NH+]1Cc1ccccc1)c1nccs1
",2.0412,0.8590120139830001,4.457426189069893
"Clc1ccc(-c2cc(-c3ccccn3)on2)cc1
",4.057,0.668704888874,1.9585968483431468
"N#CCCN(C(=O)CSc1cc(C#N)ccn1)c1cccc(Cl)c1
",3.64566,0.7183804345170001,2.5525237542162618
"CCc1ccc(-c2noc(CNc3ccc(C(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1
",4.1605,0.619964128782,2.9812639888754298
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",2.8193200000000003,0.837103367941,3.3550044326005564
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",4.58592,0.551218324158,1.9450976591118163
"CC(=O)[C@H](C)Cn1cnc2c(C)cccc2c1=O
",1.93002,0.833416266895,2.710046597382231
"CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
",3.09222,0.7719540866429999,2.3906118814048067
"CC(C)[C@@H](Sc1ccnc2ccccc12)C(=O)NCc1cccnc1
",4.0629,0.655502248316,2.7704831532498466
"N#CC1=NN(c2ccc(F)cc2)[C@H]2CCCCCN2C1=O
",2.25398,0.797041194521,3.2500543836592213
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",3.85502,0.719059993803,2.385471614788308
"COc1ccc(NC(=O)COC(=O)c2ccc(C)c(F)c2)cc1OC
",2.94682,0.805986580454,1.7557682930328298
"O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)[C@H]2CC24CCCCC4)CC3)CCN1
",2.3585,0.736193732283,3.734343734039809
"Cc1csc(=O)n1CC[NH+]1CCC(OCc2ccccc2F)CC1
",1.62142,0.865928173458,3.603610730411424
"[NH3+][C@@H]1CCN(c2ccc3c(c2)OCCO3)C1
",0.2784,0.7582029746250001,3.3329939357930587
"C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(N)=O)n(C)c1=O
",-0.6751,0.7684829947130001,3.5308059718491585
"CC(C)[NH+]1CCC(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)CC1
",0.8527,0.764321169028,3.869071415321765
"Cn1c(=O)c2cc(C(=O)N3CCCC3)sc2n(C)c1=O
",0.5347,0.78558034888,2.3283488023844447
"CCOc1cc(C(=O)Nc2cccn(Cc3ccccc3)c2=O)ccn1
",2.9426,0.7357217641830001,2.0792054894636607
"O=C(/N=C(/NC[C@@H]1CCCO1)Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1
",4.2214,0.43299285565,2.8917150843730437
"O[C@@H]1CCCCC[C@@H]1C[C@@H]1CCCCO1
",2.8868,0.7074590094869999,3.2633035963069688
"Cc1ccc2c(c1)[C@H](NC(=O)NC[C@@H]1CCCN(c3ncccn3)C1)CO2
",2.43432,0.867516052033,3.1962989162794617
"C[NH2+][C@@H](Cc1nc(C)c(C)s1)[C@H]1COc2ccccc2O1
",1.7042400000000002,0.942607425512,4.0178530500440095
"CC1CC[NH+](CCCCNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)CC1
",1.5155,0.6788263369320001,3.286706689961808
"O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1CCN(C(=O)C2CC2)CC1
",2.7637,0.852030534582,2.104775312487371
"COc1cccc([C@@H]2NC(=O)C(C#N)=C([S-])N2c2ccccc2C)c1
",2.9207,0.8549749636339999,3.2933026587443517
"C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1nc(C(C)(C)C)cs1
",3.1425,0.869496007104,2.8774028438931936
"CN(Cc1ccc(F)cc1)C(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1
",2.1525,0.828030693701,2.6483940988445567
"CC[C@H]1CCC[C@@H]([C@@H](Cc2ccccc2F)C(=O)[O-])C1
",2.9507,0.8221409851579999,3.5798370471202645
"O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1cccc(O)c1
",2.278,0.490677567928,2.2288827283300563
"CSc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1
",4.2093,0.454382453753,2.33756071982412
"CCOc1ccc(/C=C(\C#N)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",2.62808,0.630892620332,3.0463136737395207
"C[C@@H]1CN(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)C[C@H]1C
",0.8754,0.796693824318,3.4345170198750736
"CCOC(=O)c1nc(Nc2ccsc2C(=O)OC)c2c(C)noc2n1
",2.69462,0.6805579928129999,2.736370796616203
"COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1
",3.9962,0.315176730074,2.353306357780552
"C[NH2+][C@H](C)c1c(C)nn(C[C@H]2C[C@H]3CC[C@@H]2C3)c1C
",2.19034,0.889275936321,5.2367828493868105
"C[C@@H](C(=O)NC(=O)NCc1cccs1)[NH+]1CCCN(c2nccs2)CC1
",0.7141,0.710214108881,4.210095226767809
"Cc1ccc(/C=C/C(=O)NCc2ccccc2Cl)cc1
",3.97802,0.816653111942,1.7346372528813152
"CCc1nc(C)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2=O)s1
",2.54482,0.905715028989,2.706455105678609
"CCc1ccc(S(=O)(=O)N[C@@H](c2nnc3ccccn23)C(C)C)cc1
",2.9673,0.727770378687,2.739923318085012
"C=CCN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)C[C@@H](C)C3)c2ccccc21
",2.43418,0.8161271062450001,4.175796923907683
"COc1ccc(CN[C@H](C(N)=O)C(C)(C)C)c(Br)c1OC
",2.4559,0.8180368176639999,2.9229108871557252
"Cc1c(F)cccc1S(=O)(=O)Nc1ccccc1O
",2.64052,0.846997947497,1.9350942097967077
"CCC(=O)Nc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1
",2.4325,0.888990562924,2.067694340281527
"Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccc(N(C)C)cc3)CC2=O)c1
",3.36104,0.901511670223,2.452344098844557
"CCc1cccc(Oc2cncc(C[NH3+])n2)c1
",1.5732,0.8746604427050001,2.8243522961262717
"COc1ccc(Cl)c(NNC(=O)NC2CC[NH+](C3CC3)CC2)c1
",1.1844,0.6166776396220001,3.5562566960507564
"Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccncc2)cc1
",4.9773,0.6186743063260001,3.0679588191754004
"O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Oc2cc(-c3ccc(F)cc3)ncn2)c1
",5.8824,0.415800561406,2.707736186103361
"C=CCn1cccc(C(=O)N(C)[C@@H](C)C2CC2)c1=O
",1.9048,0.763468469436,3.0558307474755515
"COc1ccc(OC[C@H](O)CN2CCN(C(=O)c3cccs3)CC2)cc1
",1.9544,0.804860403388,2.4482894834599414
"CC(C)C[NH+]1CCC(NC(=O)N2CCCC[C@H]2CN2CCOCC2)CC1
",0.586,0.761819815616,3.9425220988445577
"CCC[C@@]1(C)CCCN(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)C1
",2.4614,0.863745817402,3.792138921805559
"CC[C@@H]([NH2+]Cc1ccc(Cl)nc1)c1cc(C)ccc1OC
",3.2667200000000003,0.8182149556460001,3.5567975388091546
"O=C([O-])CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
",2.5982,0.505472580294,2.713656450320609
"Fc1ccccc1-c1noc(Cc2nnc(-c3ccc(Cl)cc3)o2)n1
",4.1699,0.524540991626,2.229193280433755
"C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C(=O)NC1CCCCC1
",4.5349,0.49088085015,3.237859584446402
"N#C[C@@H](C(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccccn1
",2.44598,0.8059913048080001,3.113641983506662
"COc1cc(CCNC(=O)[C@H](C)Sc2nncn2C)ccc1C
",1.97162,0.7884179266310001,2.6362286612008847
"Cc1ccnc(N[C@@H]2CCCCC[C@H]2C(=O)[O-])n1
",0.8957200000000001,0.8160945499660001,3.4491063940652933
"O=C(CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21)N1CCN(c2ccccc2F)CC1
",2.9943,0.603123960986,2.929583927311125
"O=C(c1cnccn1)N1CCCC[C@@H]1[C@H]1CCCC[C@@H]1O
",2.0224,0.908715618365,3.2994411872393608
"O=c1c2nnc3ccnn3c2ccn1C1CCCCCC1
",2.3345,0.643681515948,2.59669250380686
"[NH3+][C@@H](C(=O)[O-])c1ccc(C(=O)[O-])cc1
",-2.917,0.580310023824,4.298127107754947
"CCC(C)(C)C(=O)Nc1cc(-c2ncco2)ccc1C
",4.0247199999999985,0.8811928413050001,2.381200830356473
"Cc1ccc(NC(=O)CCNC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c(Cl)c1
",1.34182,0.619012853379,3.6984231407048704
"C[C@H]1C[C@@H]([C@]2(C)CCCCC[NH2+]2)CC[C@H]1C
",2.9548,0.698447589259,4.803928481352051
"Cc1cc(F)ccc1NC(=O)C(=O)N1CCN(Cc2cccs2)CC1
",2.47852,0.854138884192,2.1340161332513983
"O=C(c1ccc(C/N=c2\c(O)c(O)c2=[N+]2CCCC2)cc1)N1CCCCCC1
",1.6565,0.7995686285629999,3.0186160916712117
"CNC(=O)[C@H](C)Sc1nncn1C
",0.0417,0.7194704225599999,2.8460232604886238
"O=C(NCc1ccc(-n2cccn2)cc1)N1CCN(Cc2ccccc2)CC1
",2.8997,0.739905404587,1.9905925307609011
"C[C@H]1CN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c2ccccc2S1
",2.1854,0.8193312548649999,3.188496366047212
"CC1(C)CC[NH+](CCC[C@@](C)(O)C[NH3+])C1
",-0.9257,0.573355248848,5.928065625338834
"CCCN1C(=O)N=C(N)[C@H]1c1ccc2c(c1)OCCCO2
",2.0918,0.927785521608,3.195306691351528
"Cc1ccc(-c2nc3c(s2)[C@H]([NH2+]Cc2nncn2C2CC2)CCC3)cc1
",3.18592,0.743323879868,3.878547742569253
"CCCn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O
",3.9203,0.688667803721,2.3078716787477696
"COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1
",3.44254,0.543037041788,2.1655624419990684
"C=CCCCN(C)C(=O)c1cc(C)c2c(=O)[nH]c([O-])nc2n1
",0.73832,0.658914818695,3.337687203340602
"CCCCC(=O)Nc1ccccc1C(=O)NCCC
",2.9551,0.785910134436,1.5949038056435327
"FC(F)c1[nH]ncc1C[NH2+]C1CC1
",0.5731,0.726274298222,4.474558980778056
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)CC2(O)CCCCC2)cc1
",2.71,0.8422584996979999,2.6681180073684665
"C#CCN1CCN(C(=O)N[C@H](C)c2ncc(CC)s2)CC1
",1.7269,0.8685747406890001,3.158633783919977
"CC(C)[NH2+]CCC[C@H]1CCCC[NH+]1Cc1ccccc1
",1.376,0.709739993455,5.007932758159776
"O=C(c1cccc(Br)n1)N1CC[NH+](C2CCCCC2)CC1
",1.5175,0.826837468859,3.695056230772649
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)c1n[nH]c2ccccc12
",2.6277,0.637616540697,2.6956069614838665
"Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(C)c2)c1
",3.22796,0.7120174990889999,3.4088122998510144
"CCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)c3ccccc3)ccc21
",3.6575,0.6558380577699999,3.0465210301185106
"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)[C@@H]1CC=CCC1
",3.23582,0.654447105398,2.7844054401267684
"NS(=O)(=O)N1CCC(C(=O)NCCNC(=O)c2ccco2)CC1
",-0.9589,0.5997720406360001,2.2518352056661417
"Cc1cc(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(C)c2)ccc1Cl
",4.72664,0.614762835532,2.14095652863964
"Cc1ccc2nc(N=C3NCN([C@@H]4CCCC[C@H]4C)CN3)nc(C)c2c1
",3.22264,0.855230219519,3.9446146113831935
"Cc1c(Cl)cccc1NC(=O)Cn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
",4.40456,0.508811085277,2.3194069997711573
"CN(C)C(=O)COc1cccc([N-]S(=O)(=O)c2ccc(Cl)s2)c1
",3.2626,0.765295194725,3.2391441685782283
"COC(=O)/C=C1\[C@@H]2CC[C@@H](C2)C1(C)C
",2.5419,0.472544706,4.497391671636466
"CC(C)(C)OC(=O)N1CCC(CNC(=O)NCc2cccc(C(F)(F)F)c2)CC1
",4.1517,0.746205850103,2.2324140938678667
"CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](O)C2)c1
",1.6236,0.86120068104,2.5744210076649043
"C[C@H]1CC[C@H](C)[NH+]([C@@H]2CC[C@](N)(C(=O)[O-])C2)C1
",-1.3104,0.6648902116390001,5.929970654278108
"Cc1nc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1
",0.63732,0.8398385046100001,3.3261809542228846
"CC(C)(C)[C@H]1CCc2nc(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1
",4.26168,0.616979824458,3.0091182591912533
"CCC[NH+](CCc1cnn(C)c1)CC(=O)NC
",-0.9965,0.673726792401,4.373326444903941
"CC[NH+](C)C[C@@H]1CCN([C@@H]2CCN([C@@H](C)c3ccccc3)C2)C1
",1.6784,0.863126179372,4.159258380376154
"O=C(Nc1cc(Cl)c(Cl)cn1)c1ccnc(Cl)c1
",3.6891,0.8371559911990001,2.218273887530376
"CC(C)c1ccsc1C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",3.332,0.887763583522,3.315213405996708
"COc1ccc(C(=O)CCc2nc(Cc3noc(C)n3)no2)cc1F
",2.31502,0.6012007450519999,2.5215387768050292
"CC(=O)N1CCc2cc(NC(=O)c3cnc([C@@H]4CCCO4)s3)ccc21
",3.1559,0.903173139923,3.0132658455575387
"[NH3+]Cc1ccc2c(c1)OCCO2
",0.1997,0.663621344004,2.817356506462781
"O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])c1cc(Cl)ccc1F
",1.9077,0.8720328875579999,3.132966683996265
"CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCC[C@@H](CO)C3)cc(NC(C)=O)c21
",3.6652,0.619348801742,2.9578232748537587
"Cc1cc([C@H]2CCCCCN2C(=O)c2ccco2)no1
",3.33352,0.827029660132,2.792407460475252
"c1ncc(CN2CCCC[C@H]([NH+]3CCCC3)C2)[nH]1
",0.4429,0.8326835185160001,4.393628753321529
"CN(Cc1[nH]c(-c2ccccc2)c[nH+]1)[C@@H]1CCCC[C@@H]1O
",2.2311,0.907631255358,4.009368384218032
"C[C@H]([NH2+]C[C@H]1CN(C2CC2)CCO1)c1cccc(N2CCOC2=O)c1
",1.1308,0.8497376434020001,4.022869127326944
"Cc1n[nH]c(-c2ccc(C(=O)Nc3cc(CC4CCCCC4)n[nH]3)cc2)n1
",3.87832,0.6188617961280001,2.8623493308740495
"CCc1ccc(O)c(C(=O)N2CCC[C@H]2C[C@@H](C)O)c1
",2.3301,0.888782882999,3.006270819408872
"COc1cc(CNC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)ccn1
",3.1630000000000003,0.625697033908,2.789743371193831
"C[C@@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(Cl)cc1Cl
",5.421,0.476313000769,2.659911894879608
"C[C@@H](c1ccccc1)n1c(=O)c2c3c(sc2n(C)c1=O)CCCC3
",3.2498,0.707079083116,2.8852456034161644
"Cn1cc(C(=O)N[C@H]2CCC[C@H]3OCC[C@H]23)c(-c2ccccc2)n1
",2.7745,0.938434142699,3.3528776271474183
"COc1cccc(F)c1[C@H](C)[NH2+]C[C@H](C)[S@](C)=O
",1.2257,0.857703959799,4.453075413984479
"C[C@@H](NC(=O)Nc1c[nH]nc1-c1ccccn1)C(=O)N1CCCC[C@H]1C
",2.3827,0.782779432262,3.4369229523395344
"CC[C@@](C)(CO)NC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1
",3.1803,0.690498145509,3.1126411084583463
"O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)Nc1ccc(F)c(F)c1
",4.6613,0.5290531625930001,2.276883004795064
"CCn1nc(C(C)C)cc1C(=O)Nc1cc(C)nn1-c1ccccc1F
",3.91192,0.729478080477,2.4428852586944303
"Cc1ccc(CNC(=O)Cc2nnn(-c3ccc(C)cc3)c2C)cc1
",3.05146,0.7710376729430001,2.0606100660791338
"Cc1ccc2ccc3cc(C(=O)N4CCN(c5cccc(C)c5C)CC4)[nH]c3c2n1
",4.60376,0.5129915885849999,2.4043856606451666
"O=C(Nc1ccccc1F)c1c[nH]nc1-c1ccc(Cl)cc1
",4.1215,0.734485566653,2.210026653890054
"COC[C@@H](C)[NH2+]Cc1ccc(Br)c(F)c1
",1.6865,0.8774168265360001,3.913174276027215
"CC[NH2+]Cc1cc(F)c(OCc2ccno2)c(F)c1
",1.6151,0.8740820766949999,3.5538540717296456
"CC(C)CCCNC(=O)C(=O)Nc1ccccc1Br
",2.94,0.639376588013,1.9114252748854632
"COc1cccc2c1OC(=O)[C@@H](C(=O)NCCc1c(C)[nH]c3ccc(Br)cc13)C2
",3.68402,0.338632297814,3.1108980112023104
"CCCOC[C@@H]([NH3+])CSc1cccc(Br)c1
",2.5783,0.619321586059,3.509876161652307
"COc1ccccc1OCCCn1c(=O)c(C)nc2ccccc21
",3.18262,0.644079278491,1.8737264494749688
"C[NH2+][C@H](Cc1ccc(C)cn1)[C@@H]1COCCO1
",-0.09028,0.820280863594,4.2122551951258655
"CC[NH2+]C[C@H]1CCCO[C@@H]1c1ccc(CC(C)C)cc1
",2.9361,0.841486642159,3.782704739173319
"C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
",5.0486,0.332883463723,2.704541618814209
"Cn1cc(C(=O)C[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cn1
",2.0759,0.755456216839,3.237216261671353
"NC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCCCC2
",4.5992,0.448009323019,2.065932530054829
"Cc1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@H](C)OC3=O)CC2)cc1C
",1.31374,0.7762670825229999,3.051830065769689
"CCOc1ccc(OCC)c(NCc2cc(C#N)cs2)c1
",4.02928,0.808532317161,2.284564389662938
"COc1cccc(/C=N/c2ccc(N(C)C(C)=O)cc2)c1
",3.4285,0.78955117303,2.1454879489849734
"Cc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)N(C)C
",2.55912,0.937753004643,1.9699966568694176
"Cc1ccc([N+](=O)[O-])c(N2CCN(S(=O)(=O)Cc3ccon3)CC2)c1
",1.54322,0.588351216552,2.580409697715103
"CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4ncccc4C)CC3)c2c1
",1.95952,0.6936948612530001,3.396790450645569
"NNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
",0.9828,0.508178072931,2.508944790388993
"CC(C)[C@@H](Sc1nnnn1C1CC1)C(=O)Nc1ccc(F)cc1F
",3.0416,0.799209275702,2.8993351756086767
"CC[C@@H](C)[C@@](C)(O)CNC(=O)c1cc(Cl)ccc1S(=O)(=O)CC
",2.6605,0.7786542196449999,3.3431292025856747
"CS(=O)(=O)NC[C@@H]1CCCCN1c1nc2ccccc2o1
",1.7359,0.937843177125,2.8688559221207597
"C#CCNCC(=O)N(Cc1ccccc1OC)C1CC1
",1.409,0.608846675399,2.36430892725957
"NC(=O)C[NH+]1CCC[C@H](C(=O)NC2(c3cc(F)ccc3F)CC2)C1
",-0.1497,0.7205853893009999,4.420988107727731
"CC[NH2+][C@@]1(C(N)=O)CCC[C@@H](Sc2ccccc2Br)C1
",2.2912,0.850072924839,4.353452093135147
"O=C(C[NH+]1CCN(Cc2ccc(Br)s2)CC1)NCc1ccccc1Cl
",2.1809,0.7201772074230001,3.3430954669458735
"CC(=O)Nc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1
",4.2656,0.8476345666159999,1.9985157953914372
"CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccccc1Cl
",4.6765,0.484644267068,3.0598088810475965
"c1cc(C[NH+]2CCC(OC3CCCC3)CC2)cc(-n2cccn2)c1
",2.3788,0.915187487933,3.5440231886054026
"O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1ccc(F)cc1
",3.4746,0.759165570396,2.0583619009799854
"COc1ccnc(N2CCc3c(cccc3NC(C)=O)C2)n1
",2.0063,0.943283863139,2.3501277527911526
"Cc1cccc([C@@H]2CN(Cc3ccc(N4CCOCC4)[nH+]c3)C[C@]23CCCCC(=O)N3)n1
",2.0691200000000003,0.798051038343,4.837106845218461
"COc1cccc(OCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1
",1.13304,0.751595638151,2.2900860760910517
"COc1ccccc1N1CC[C@H](N[C@H](C)c2cncc(F)c2)C1=O
",2.6854,0.912414005689,3.08417626075118
"Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)cc(Cl)c2O)c(-n2cnnc2)c1
",4.24972,0.584386097015,2.575299152290457
"COC[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(C(C)C)c2)C1=O
",1.7054,0.781980243523,2.7272248689922165
"CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1c(O)cc(F)cc1F
",3.59288,0.908279502681,2.378505230025521
"COc1ccc(CN(C)c2cccc(F)c2C#N)cc1F
",3.4814800000000004,0.844826364578,2.1768292968247422
"c1csc(NCC2CCCCC2)n1
",3.1353,0.79227650853,2.1679048387662228
"Cn1cnc2c(Cl)cccc21
",2.2267,0.588565662375,2.125813239523037
"CC(C)c1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c2ccccc2n1
",2.3946,0.8653990171860001,2.1436425982167044
"COc1cc(F)c([C@@H](C)[NH2+][C@H]2CCCc3cc(F)ccc32)cc1OC
",3.684,0.870013436632,3.7549450613928776
"C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21
",4.2434,0.491527300678,3.25662088310236
"[NH3+][C@@H]1CCCN(c2cc(-c3nc(-c4cccnc4)no3)ccn2)C1
",1.4043,0.7908210288040001,3.335896871659106
"CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)CC1
",3.76902,0.575193758081,2.9917909496134314
"C[C@@H]1C[NH+]=C(N2CCN(Cc3ccc([S@@](C)=O)cc3)CC2)S1
",0.1135,0.8717357480140001,4.087343995589807
"COc1ccc(Cl)cc1NC(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1
",4.3425,0.848151766313,2.780350871638971
"CN(/C=C\C(=O)[O-])C[C@@H]1CCCO1
",-0.6392,0.568562917614,3.969442820928185
"CCOC(=O)c1c[nH]nc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",3.8763,0.5884568439710001,2.724325961838021
"CN(Cc1nccn1Cc1ccccc1)C(=O)N[C@H]1CCCC1(C)C
",3.6515,0.8791270894580001,2.9688149788186435
"COC(=O)[C@@H](NC(=O)c1cccn1C)c1ccc(Cl)c(F)c1
",2.4617,0.878350861632,2.7492787357984234
"O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cnccn1
",3.0436,0.623378878787,2.2075517639033446
"CCS[C@H]1CC[C@@H](Nc2ccc(Br)cn2)C1
",3.9302,0.881164283526,3.3637635236892685
"CC[NH2+][C@H]1CC[C@H](N(C)Cc2ccccc2C)C1
",1.93122,0.8475234771410001,3.9122683850155218
"CCS(=O)(=O)[C@H]1CSCCN1c1cncc(C[NH2+]C)n1
",-0.5162,0.818760860229,4.305420514662444
"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)Nc2cccc(C#N)c2)c1
",3.17568,0.767527081168,2.425083537865232
"CC(C)Cc1ccc([C@@H](Cl)C#N)cc1
",3.68858,0.674917618179,2.7187010655183794
"CCOC(=O)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1
",-0.95198,0.5015888195539999,3.4075678962420906
"Cc1cc2occ(CC(=O)Nc3c(O)cccc3F)c2cc1C
",4.07554,0.6898295906999999,2.286470061435372
"CC[C@@H]1CC(=O)N([C@H](C[NH3+])C(F)(F)F)C1
",0.4177,0.7589271773,4.424125862025224
"O=C(NCc1cccnc1OCC(F)(F)F)c1ccc2[nH]cnc2c1
",2.829,0.736469068321,2.4489693293510726
"CC(=O)c1cc(F)ccc1OCc1cc(-c2ccccc2)no1
",4.2623,0.633719651635,2.004697814931875
"CC[C@@H]1C(=O)NCC[NH+]1Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2
",1.2775,0.863386153482,4.394241611383194
"O=C(C[C@H]1SCCNC1=O)Nc1cc(Cl)cc(Cl)c1
",2.5536,0.898303066759,2.936857094269712
"Cc1ccc(CCCC(=O)N2CCCC2(C)C)cc1
",3.71872,0.783939484181,2.117823399257464
"Cc1coc(-c2ccc(C)c(NC(=O)C(=O)NC[C@H](C)C#N)c2)n1
",2.17282,0.839846430227,2.9923058049793063
"CCOn1c(=O)c(=O)n(OCC)c2ccccc21
",0.0602,0.7396804233159999,2.80884004137653
"CCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1
",4.14418,0.34075055437299995,2.2630125763054654
"O=C(CN1C(=O)CNC1=O)N1CCCC(c2ccccc2)(c2ccccc2)C1
",2.1469,0.8332675298019999,2.4725887412438587
"Cc1ccc(Cl)c(NC(=O)N(C)CCCc2nc3ccccc3[nH]2)c1
",4.62122,0.669219713309,2.164978863478918
"O=C(CCN1C(=O)CC2(CCCC2)C1=O)N1CCn2c(nnc2C(F)(F)F)C1
",1.3485,0.724100298996,3.3346544025642704
"CNC(=O)c1ccccc1NC(=O)c1cccc(S(C)(=O)=O)c1
",1.702,0.8982496528210001,1.7517375751716386
"Clc1ncccc1CSCc1ncc(-c2cccs2)o1
",4.8849,0.600043304367,2.6014876337225985
"C[C@H]([NH2+][C@H](C)c1nc2ccc(Cl)cc2n1C)[C@@H]1CN(C)CCO1
",1.5702,0.929262152334,4.298453366735627
"CS(=O)(=O)c1ccc(CNC(=O)C2(c3ccc(Br)cc3)CCC2)cc1
",3.5907,0.7813693945129999,2.109234513768616
"COc1cc(/C=N\NC(=O)c2ccncc2)ccc1OC(C)=O
",1.7794,0.396013026025,2.057482968240105
"C[NH+](CC(=O)NCC1([NH+]2CCCCC2)CCCCC1)[C@H]1CCSC1
",-0.1055,0.641483447899,5.548280035799661
"C[C@@H]1CCC[C@]2(CC(=O)c3ccc(O)cc3O2)C1
",3.3063,0.7501862094149999,3.7188167048036567
"CCO[C@@H](C)C(=O)OCc1cnc(-c2cccs2)o1
",2.8713,0.75598109513,3.091241758033619
"C[C@@H]1CCc2c(F)cccc2[C@H]1[NH2+]Cc1ncn(C)n1
",1.3412,0.928782180083,4.396849678444573
"CC1CCC(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1
",3.5061,0.6540296656229999,2.1147173250173794
"CSCC[C@H](NC(=O)c1nc(C(C)C)n[nH]1)C(=O)[O-]
",-0.4705,0.727546282824,3.6856407022266815
"Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)CC1CCCC1
",3.54272,0.831227407183,2.1166126856468233
"COc1cccc2c(C)cc(S[C@@H](C)C(=O)Nc3ccc(O)cc3)nc12
",4.37672,0.494718201196,2.580198313807676
"CC(=O)Nc1nc(C(=O)N[C@H](C)c2ccc(Oc3ccccc3)cc2)cs1
",4.3848,0.635594816498,2.4209335282618767
"CC(C)CCOCC[C@@H]1CCC[C@@]1([NH3+])C(=O)[O-]
",-0.0301,0.656577116928,4.397909389378818
"CC(=O)Nc1ccc(OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1
",3.5546,0.8199491431270001,2.128586391556908
"O=C(Nc1nnc2ccccn12)c1ccc(F)cc1Cl
",2.7741,0.784733378271,2.160537657739616
"C=CCOc1ccc(C[NH+]2CCC(C(=O)NN)CC2)cc1OC
",0.0448,0.294976189797,3.5450796546306385
"O=C(/C=C/c1ccnc(Cl)c1)N1CCC[C@H](c2nccs2)C1
",3.6109,0.620254930803,3.0988543127215014
"Cc1cccc(N2C(=O)/C(=C\c3cccc(F)c3)SC2=S)c1C
",4.84834,0.549248519803,2.1834460229738326
"Cc1[nH+]ccn1CCC1CCN(C(=O)c2sc3ccccc3c2[C@@H]2CC[NH+](C)C2)CC1
",2.76982,0.650387526887,4.743533133214238
"COc1ccc(CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1F
",3.9547,0.6755688723700001,2.557251219282118
"COc1c(F)cc(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1F
",2.0477,0.872874861232,5.045628988909881
"CCOc1cccc([C@]2(O)CC[C@H](C)[C@H](C)C2)c1
",3.729,0.857685776716,3.2021954139844784
"Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1C
",3.84394,0.63387165205,1.9581642754318944
"COc1ccc(-c2n[nH]cc2C[NH2+][C@@H]2CCOC3(CCOCC3)C2)cc1
",1.8769,0.861354022188,4.5343129539797005
"COCCS[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.5572,0.748042992253,2.7253156508075107
"Cc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)c1
",4.84442,0.628037465615,2.4363710397445413
"O=C(COC1CCCCC1)NNC(=O)Cc1ccc(Cl)cc1
",2.3792,0.8176292125169999,2.007978302241701
"CC[C@@H](O)C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1
",1.28712,0.88422503809,3.7451926386785632
"C[C@@H]1CN(C(=O)Nc2ccc(COC(C)(C)C)cc2)CCO1
",3.2543,0.917174036767,2.605878887122508
"Cc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12
",2.64092,0.7676335111210001,1.955081840281524
"C[NH+]1CCCC[C@H]1CCNC(=O)c1ccc(NC2CCC(O)CC2)nc1
",0.9841,0.617902444304,4.055891534460115
"COC(=O)C[C@@H](C)NC(=O)C(F)(F)c1ccccc1
",1.8462,0.8369140537800001,2.7314452271135594
"CCC(NC(=O)Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F
",4.38992,0.760269431924,2.5474472438264333
"COc1cc(C=O)c([N+](=O)[O-])cc1OC[C@H]1CCCO1
",1.9737,0.452207450101,2.7628155696074987
"COc1ccc2cc(CNC(=O)/C=C/c3cnc4ccccc4n3)ccc2c1
",4.1212,0.517186080171,2.2041490080772963
"Cc1ccc(-c2n[nH]cc2CN(C)CC(C)(C)S(C)(=O)=O)o1
",2.23312,0.883051414779,3.3273225749181794
"C[C@@](N)(C(=O)N1CCC[C@@H]1c1cccs1)C(F)(F)F
",2.6913,0.906766846807,3.4225679658965387
"COc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)c(OC)c1
",3.4028,0.635658351176,2.10140936264774
"CCCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12
",3.8724,0.617080447813,2.3262435731740543
"CC[C@@H](C#N)Oc1cccc(CNC(=O)c2ccon2)c1
",2.28558,0.8808627624779999,2.9776405375053745
"COC(=O)c1sc(NC(=O)c2cc(F)c(C)cc2F)nc1C1CC1
",3.64602,0.8306785949400001,2.453515170853924
"COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(Cl)cc2C)C(C)C)c1
",4.05872,0.702450816339,2.3943810609261504
"CC(C)c1nc(C[NH2+]Cc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)cs1
",3.1393,0.798585393926,3.8780782537948353
"O=C(Cc1csc(-c2cccs2)n1)N1CCc2ccc(O)cc2C1
",3.7046,0.756651774448,2.3930147820119974
"C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccccc1C#N
",0.8524799999999999,0.785533884652,2.9635976341142762
"COc1ccccc1[C@@H]1[NH+]=N/C(=N\C(=O)c2ccco2)S1
",1.7628,0.943779969127,3.882209238640305
"CCOC(=O)C1(C[C@H]2CC(c3ccccc3C)=NO2)CCN(C(C)=O)CC1
",3.06992,0.7362730586409999,3.1215134457128464
"CC(C)N(C(=O)Cn1cc(Cl)cn1)c1ccccc1
",2.9781,0.853121673504,2.198750249765446
"Cc1nccn1-c1cncc(N2CCC([C@@H](O)c3ccc(F)cc3)CC2)n1
",3.05982,0.758689200807,3.05362903275738
"Cc1sc2nc(/C(C#N)=C/c3cccc(O)c3)[nH]c(=O)c2c1C
",3.37122,0.6939560148010001,2.6255428979738333
"Cc1cc(C(=O)N[C@H](c2ccccc2)c2cccc(F)c2)on1
",3.64152,0.7791725014290001,2.4723449417952903
"CCN[C@@H](c1cncnc1)[C@](C)(CC)[NH+](C)C
",0.4404,0.7701977129500001,4.521844506435674
"CN(Cc1ccccc1O)C(=O)c1cc2c(F)cccc2[nH]1
",3.2848,0.766090259488,2.180843208303383
"C[NH+]1CCN(CCNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
",0.2231,0.660272387439,3.2294127979459644
"Cc1ccc(N[C@H]2CCO[C@H](C(C)C)C2)c(C)[nH+]1
",2.7330400000000004,0.8892109842579999,4.2906571632960615
"CC[C@@H](O)[C@@H](C)[NH+](C)Cc1cccc(C)n1
",0.56412,0.7801489012489999,4.469332792500109
"Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc12
",4.128819999999998,0.434924475816,3.110115657196196
"C[C@H](NC(=O)c1ccoc1)c1ccc(OC(F)F)cc1
",3.372,0.8962095027079999,2.556080130047059
"CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2nc[nH]n2)C1
",-0.7939,0.788665744955,3.4505467894801605
"C[C@H]([NH2+]C1(CNC(=O)c2ccc(NC=O)cc2)CCCC1)c1ccccc1
",2.6221,0.626463103875,3.5009361333490965
"C#Cc1cccc(N[C@H](C)c2ccc(C)c(F)c2)c1
",4.28852,0.771564461637,2.550659126200044
"COC[C@@H](C)Nc1ccc(S(=O)(=O)C(F)F)cc1
",2.1297,0.869626432264,2.6366665738343493
"C[C@H](SCCN1C(=O)NC(C)(C)C1=O)C(=O)NC1CCCCC1
",1.8874,0.727787035053,2.959906580156929
"NC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccsc3)n2)cc1
",2.737,0.601053462552,2.155910986345157
"Cc1c(C)c(C)c(CSC2=[NH+][C@@H](C)CN2)c(C)c1C
",1.8902,0.868611256224,4.184740249737993
"C[C@@H](NC(=O)C1C(C)(C)C1(C)C)[C@@H](C)N1CCOCC1
",1.894,0.861289342545,3.4073114971926266
"CCc1nn(C)cc1NC(=O)NCCC[NH+]1CCCCC1
",0.5629,0.6844593056280001,3.8937343896629386
"Cc1nn(C)c2sc(C(=O)N[C@H](C)c3ccc(OC(C)C)cc3)cc12
",4.221419999999998,0.713950782225,2.706789758601019
"CN(C)C(=O)c1ccc(F)c([N-]S(=O)(=O)c2ccccc2Cl)c1
",3.575,0.8207886998649999,2.9939737680110543
"Cc1cccc(NC(=S)NNC(=O)[C@@H](C)NC(=O)c2ccccc2)c1C
",2.43954,0.490781894802,2.4100594834599427
"C=CC/[NH+]=C(\NCC)N[C@H]1CC(=O)N(c2ccccc2)C1
",-0.3864,0.407313910792,3.695935152889989
"COc1ccccc1OCCN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2ccccc21
",3.838,0.487043906348,2.8075006206756026
"Cc1ccccc1NC(=O)C[C@H](c1ccccc1C)n1cccc1
",4.72314,0.693109932794,2.5704422294244282
"CCc1cccc(C)c1NC(=O)Cc1cccc(C)c1
",4.04704,0.857029513119,1.7101004107760538
"COCc1cccc(O[C@@H](C)c2ccc(C(=O)[O-])o2)c1
",1.9295,0.809805059737,3.1610507344426644
"COc1ccccc1C[NH2+]Cc1ccc(S(C)(=O)=O)cc1
",1.3623,0.8859765074979999,2.7559249763643727
"CCCCn1nnnc1C[NH2+][C@@H]1CCc2nc(C)nn2C1
",-0.54848,0.802298106108,4.2886460608345045
"COC(=O)c1nc(-c2cccc(N)c2)cs1
",2.1789,0.640584594426,2.1505300138098704
"C[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCc2ccccc2C1
",3.8356,0.740101187032,2.5294007250650736
"O=C(N/N=C/c1ccc(Sc2ncn[n-]2)c([N+](=O)[O-])c1)[C@@H]1Cc2c(ccc3ccccc23)O1
",3.1002,0.260768342153,3.8775316163174782
"Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1Br
",2.60132,0.795627150104,2.0006743896629384
"Cc1noc(C)c1COc1ccc(CN2CCOCC23CCCC3)cc1
",4.01544,0.780960704129,3.0743540178728974
"C[NH+](Cc1ccc(Oc2cnccn2)cc1)C[C@H]1CCOC1
",1.3201,0.883751694369,3.9860519583962297
"CC[C@H](C)[NH+]1CCN(c2ccc(C(C)=O)c(O)c2)CC1
",1.0982,0.8208232682719999,4.047385299877232
"C=CCn1c(C)nn(C[NH+]2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1=S
",0.63561,0.5980558022079999,3.636113890816509
"COC[C@@H](C)CC(=O)Nc1ncc(C#CCN)s1
",1.0644,0.792720644894,3.2769535738343505
"C=CCOC(=O)c1cccc(NC(C)=O)c1
",1.9878,0.625239275574,1.7873159578658149
"CC[C@@H](C(=O)NC1CCN(S(C)(=O)=O)CC1)n1cccn1
",0.3744,0.8698481647380001,2.9513721555425096
"C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H](O)COCc2ccccc2F)CC1
",1.5034,0.817622372283,3.1102347406527224
"O=C([O-])[C@@H]1CCN(C(=O)c2c(F)cc(Br)cc2F)C1
",0.9393,0.821290246453,3.1435963583352797
"COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCc3ccccc3C(F)(F)F)C2=O)cc1
",3.3606,0.547332062015,2.4227837036023985
"CCCc1nc(C[S@](=O)Cc2cc3c(cc2Br)OCCO3)no1
",3.0047,0.733331267564,3.3883204662708137
"CCC[NH2+][C@H](C)c1cc(C)ccc1OC/C(Cl)=C/Cl
",3.72722,0.79260350468,4.1120440262781965
"CC(=O)c1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
",3.0709,0.690669000387,3.4146332741771332
"c1cn(CCc2noc([C@@H]3CCCO3)n2)c(-c2nc3c(s2)CCCC3)n1
",3.3626,0.6712068490700001,3.444739660974736
"C[C@@H]1C(=O)c2cccc(Cl)c2S(=O)(=O)[C@@H]1C
",2.3346,0.718565160405,3.7238152675975353
"CSc1nc([O-])c(C(=O)/N=c2\[nH]nc3cc(C)ccn23)cc1C#N
",0.7741,0.699623832197,3.7449531254595927
"COc1ccc(C2=C[C@H](C(=O)NCc3cccnc3)N=N2)cc1
",2.5819,0.91978926847,3.0578846349379685
"Cc1n[nH]cc1C(=O)NNC(=O)[C@H](C)Sc1ccccn1
",1.05492,0.586924332224,3.2505112285092856
"COC(=O)[C@H](C)[C@H](C)Nc1ccccc1C(F)(F)F
",3.3149,0.84143658684,3.006014680828665
"CC(C)COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
",4.4922,0.678030278952,2.004153159253565
"O=C(Nc1ccccc1N1CCCC1=O)c1cccc(OCc2ccccc2)c1
",4.6447,0.6413965282890001,1.8794368672225816
"COc1ccc([C@@H](O)CN[C@H](C)c2cc(Cl)ccc2Cl)cc1OC
",4.3948,0.726611151789,2.756667828007453
"Cc1cccc(-c2nn3c(=O)cc(CNC(=O)COc4cc(C)ccc4C)nc3s2)c1
",3.43846,0.491986954432,2.3980708364695293
"COc1ccc(OCC(=O)N/N=C(/C)C(=O)[O-])cc1
",-0.684,0.565733621361,2.4040208370156417
"CC[C@@H](C)NC(=O)c1c(C)c(N2CCOCC2)c(C)n1Cc1cccc(F)c1
",3.65724,0.800993670463,2.8458336925050998
"CCCn1nc(C(=O)Nc2ccc(OCC(N)=O)cc2)c2ccccc2c1=O
",1.9229,0.653344987538,2.046971906882721
"CC(C)CCO[C@@H]1CCN(C(=O)Nc2ccccc2C(F)(F)F)C1
",4.3743,0.825014808034,2.68163377700728
"COc1ccc(C(F)(F)F)cc1-c1cc(N)cc(C(=O)[O-])c1
",2.3267,0.8840392708399999,2.5705739438881903
"CN(Cc1ccccc1)C(=O)CNC(=O)COc1ccccc1
",1.8402,0.8541894491230001,1.6831733394074018
"CCOC(=O)c1sc2nc(SC)nc(-c3ccc(Cl)cc3)c2c1N
",4.4925,0.390626585338,2.3723466960680906
"COC1CCC([NH+](C)C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CC1
",2.3053,0.895951719825,4.182748223564697
"CC[C@H](C)N(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
",3.965,0.876262859593,2.405637597067816
"Cc1ccccc1OCC[NH2+][C@H](C)c1occc1C
",2.59984,0.808625389921,3.6141443221361835
"COCC[NH2+]CC(=O)N1CCOC[C@@H]1C(=O)[O-]
",-3.8265,0.482234627983,4.5465035316469855
"COc1ccccc1/C=C(/C(=O)OC[C@H]1CCC(=O)N1)c1ccccc1
",3.0576,0.487761147433,2.8070045603830214
"O=C(c1ccco1)N1CCC[C@H](Nc2ncnc3c2CCC3)C1
",2.275,0.943024730197,2.9079211244361787
"COCCN1C(N)=[NH+]C[C@]1(C)c1ccc(CC(C)C)cc1
",0.4576,0.816720076307,3.7284565056751364
"O=C(NCCc1nnc2ccccn12)c1ccc2c(c1)OCCCO2
",1.8631,0.7906820674339999,2.270598637424044
"COc1ccc(C[NH+]2C[C@@H](C)[C@@H](C)C2)c(OC)c1OC
",1.3831,0.893655336779,4.373408091076309
"COc1ccc(/C=N/c2ccc(O)cc2)cc1O
",2.857,0.808630653929,2.102286014227209
"CNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
",2.4376,0.901025342236,1.443116894292535
"C[C@@H](Sc1cccc(F)c1)C(=O)Nc1ccc(F)c(N)c1
",3.6663,0.651181024506,2.4412893969218192
"O=[N+]([O-])c1ccc(OCC[NH2+]C2CCN(c3ccccc3)CC2)cc1
",2.206,0.476970128126,2.843239855776222
"C[C@H](c1ccc(F)cc1)N(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",3.6021,0.8157172986419999,2.858707761081249
"COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1cccc(F)c1
",1.1554,0.562772302871,3.270775704339417
"CN(C(=O)c1cc(-c2ccco2)on1)[C@H]1CCS(=O)(=O)C1
",1.1937,0.855507387905,3.06236546579742
"CN(CC#Cc1cccc(Cl)c1)C1(C(N)=O)CCCC1
",2.4214,0.869213906222,2.892779531655174
"O=S(=O)(Cc1ccccc1)/N=C(\[O-])c1ccc(-n2ccnn2)cc1
",0.9042,0.514625247548,2.8757204294080783
"C[S@@](=O)CCNC(=O)c1cccc(OCC(F)F)n1
",0.8338,0.8210023584299999,3.231287517402455
"Cc1ccc(NC(=O)[C@H](NC(N)=O)C(C)C)cc1F
",1.76552,0.782035988165,2.300598475982337
"O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H]1CO
",1.0547,0.878075369078,2.4940697766816378
"C/[NH+]=C(/NC[C@@H](C)C[NH+]1CCCCC1)N1CCC[C@@H](C)C1
",-0.9208,0.485881278379,5.213066896197856
"C[C@@H](c1ccccc1F)N(C)C(=O)NC1CC1
",2.6905,0.8557440320149999,2.4997853718234597
"CN1C(=O)C[C@H](NC(=O)c2ccc(O)c(Cl)c2)[C@H]1c1ccc(Cl)cc1
",3.4008,0.841919238131,3.0707970537483487
"C/C=C/C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.4506,0.58343370812,4.222428934222897
"Cc1ccc(C(=O)N(CC(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2)C(C)(C)C)cc1
",5.32242,0.507143814713,2.9491993002639685
"O=C(c1oc2ccccc2c1COc1ccccc1)N1CC[NH+](C[C@H]2CCCO2)CC1
",2.5315,0.663608228726,3.63369005211373
"CCOC(=O)[C@@H](c1ccc(F)cc1)N1CCC(=O)CC1
",2.0948,0.7950789757760001,2.6131905696075
"O=C(c1ccc2ccccc2n1)N1CCN(Cc2csc3ccccc23)CC1
",4.4075,0.500203872082,2.1434724195468142
"C[C@@H](O)[C@H]1CCCC[NH+]1Cc1ncc(-c2cccs2)o1
",1.7213,0.909307933069,4.725042626885327
"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)c2cccnc2Cl)C1
",4.1054,0.794733598646,2.785748487041781
"Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(C)c1
",4.52414,0.531933008644,2.0976400232951415
"COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)C2CC[NH+](C)CC2)cc1
",2.1590000000000003,0.8200364448209999,3.3280795822079297
"CC(C)C[NH2+]C/C=C/c1cccc([N+](=O)[O-])c1
",1.8274,0.467461463638,3.3544613445246814
"Cc1ccc(C(N)=O)c(NCc2ccc(C(=O)[O-])o2)n1
",0.05752,0.816493588554,2.760431879307521
"CC(C)N1C[C@H](C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)CC1=O
",3.1012,0.643446138896,2.488642190652117
"C=CCN1CCN(C(=O)CCCOc2ccc(Cl)cc2C)CC1
",3.13762,0.5586087408079999,2.082118471198686
"CC(C)c1cc(C(=O)N[C@@H](C)CCc2ccc(F)c(F)c2)on1
",3.8273,0.851908786854,2.7658846021349515
"C[NH2+][C@@H](C)c1cc(F)ccc1OC[C@H](O)c1ccccc1
",2.1923,0.8590111425,3.4388631413086768
"Cc1ccc(C)c(OCC(=O)Nc2ccc(C(=O)NCc3ccco3)cc2)c1
",3.84394,0.63387165205,1.906885044662664
"Cc1ccccc1-c1ncc(C[NH+]2CCCn3nc(C#N)cc3C2)s1
",2.1755,0.7900815222750001,4.303284338708224
"[NH3+]C[C@@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])O1
",-1.7467,0.6882741117010001,4.0349186019058285
"C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)N[C@H](C)c1ccccc1
",4.0946,0.650699446375,2.6642614350192524
"CC(C)[C@H](C)NC(=O)c1cc2c(s1)-c1ccccc1OC2
",4.0818,0.8928739958959999,2.783187108561437
"COc1cccc(C[NH2+]Cc2cccnc2OC)c1OC
",1.371,0.8451989510619999,2.9823920819706298
"CCSc1cnn(-c2cccc(Cl)c2)c1N
",3.2199,0.841400784543,2.42460078304064
"C#CCN(CC#C)C(=O)C[C@@H]1CCc2ccccc21
",2.2015,0.7534299295419999,3.226331501623364
"Cc1nc(C2CCN(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)CC2)no1
",2.92922,0.723468964263,3.0232336087519838
"N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
",4.80808,0.428027713421,2.126911480440944
"COC[C@@](C)(CCO)NC(=O)Nc1ccc2c(c1)COC2
",1.6258,0.7511078351880001,3.2266676822250613
"O=C(O[C@@H]1C=C(c2ccc(Cl)cc2)CC1)[C@H]1CCc2cn[nH]c2C1
",3.9572,0.8294938692839999,3.650156299535925
"Cc1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@@]32C)cc1[N+](=O)[O-]
",3.17962,0.51827369721,3.4205487994279355
"COc1ccc(NC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1
",4.6036,0.650249857412,2.0835340403891593
"CCCc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NC(C)(C)C
",2.1474,0.868698668741,3.2320228047118515
"CCc1nnc2n1CCN(CC(=O)Nc1ccnn1[C@H](C)C1CC1)C2
",1.4623,0.86734054121,3.2310065281144187
"CCC[NH2+]C[C@H](C)CSc1ccncc1
",1.7832,0.570161044676,4.109050858775153
"C=CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=S
",3.4525,0.461633835335,2.7461737985486736
"CC1CCC(OCc2cc3c(cc2N)OCCO3)CC1
",3.1353,0.8508271612639999,2.454452930669952
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1
",4.3933,0.620537152108,2.2905879232743303
"C[C@@H](NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2
",4.0123,0.68649476022,4.184042165140859
"C/C=C/CS(=O)(=O)[C@@H](C)C(=O)NCC1CCCCC1
",2.0623,0.7640015861130001,3.1024064523136987
"Cn1cc(S(=O)(=O)NCC[NH+]2CCCCC[C@@H]2c2ccco2)cn1
",0.4916,0.8080708715330001,4.3784508623644
"O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccc(F)cc2)CC1
",2.8758,0.5842593250779999,2.7289067074105953
"CCC[NH2+][C@@H](C)c1ccnc(N(C)[C@@H]2CCSC2)c1
",2.0577,0.869506011487,4.530909142367127
"Cc1nc(CCC(=O)N(CCc2ccccc2)C2CC[NH+](C)CC2)n[nH]1
",0.7941199999999999,0.783600033453,3.4184756433098133
"CC[NH+](C1CCC([NH3+])CC1)[C@@H]1CCOC2(CCSCC2)C1
",0.8891,0.824628027563,6.070112564847353
"CN(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)s1
",2.6172,0.8694832321070001,2.2097972721457597
"CC[C@@H](NC(=O)N[C@@](C)(CC)C(=O)[O-])c1cccs1
",1.4169999999999998,0.8366515418129999,3.6284086898784382
"CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1
",2.6739,0.671669666391,2.111139260773431
"COC(=O)C[C@H](NC(=O)Nc1nccs1)c1ccc(Br)cc1
",3.3315,0.761322673502,2.6417227060217474
"CCOc1cc(/C=C(/C#N)C(=O)c2sccc2C)cc(Cl)c1OC
",4.9071,0.398620294219,2.5416349018921167
"O=C1CC2(CC[NH+](CCO)CC2)CN1Cc1ccc(Cl)cc1
",0.7297,0.872524105458,4.088534120413808
"Cc1cc(C[NH+](C)C(C)(C)CO)c(OC(F)F)cc1C
",1.6904400000000002,0.841818101922,3.987874191754584
"CSc1ccc(C)c(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c1
",4.49752,0.758688051638,2.0145976162671406
"COc1ccc(CN(CC(=O)[O-])N=O)cc1
",-0.0715,0.512656856829,2.8040201536700096
"Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(CC(N)=O)c(=O)c12
",2.62212,0.559580848826,2.5745524800566457
"COc1cc(C=O)ccc1OCC(=O)c1ccc(Cl)c(Cl)c1
",4.0762,0.566131238427,1.9249879221300092
"C[C@@H](N[C@H]1CCN(C)C1=O)c1ccc(SCC(F)(F)F)cc1
",3.2223,0.827496815017,3.2975235560293648
"CCCc1noc(CS(=O)(=O)c2ccc(F)c(Cl)c2)n1
",2.7885,0.7877115256280001,2.3590067044823466
"Cc1ocnc1CNC(=O)N[C@@H]1CCC[NH+](Cc2c(F)cccc2F)C1
",1.30792,0.756638816137,4.431759750676332
"O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)C(F)(F)F
",1.7684,0.7370806262549999,2.081004452362768
"C[NH+](C)C1(CNC(=O)NCc2ccc(N3CCOCC3)cc2)CCOCC1
",0.0161,0.672379525109,3.1538744825480816
"O=C(c1ccoc1)N1CCCCCC1
",2.2958,0.68645442092,1.9510212986377304
"C=CC[NH+](CC=C)Cc1cc(=O)oc2cc(OC)ccc12
",1.5585,0.626027069935,3.6105846895325615
"[NH3+]CCOC[C@@H]1CSc2ccccc21
",1.1344,0.766205621002,3.8958530749979885
"O=C(C[NH+]1CCC[C@H]1c1noc(C2CC2)n1)N1CCNC1=O
",-0.7814,0.795877542871,4.674715424161235
"Cc1cc(NC(=O)c2cc(C(C)(C)C)on2)n(Cc2ccccn2)n1
",3.17262,0.7775673711419999,2.576319148264554
"CNC(=O)NC(=O)CC[NH+](C)CC(=O)[O-]
",-3.9033,0.433442766347,4.646411337652268
"O=C(NC1CCN(C(=O)[C@H]2C=CC=NC2=S)CC1)c1ccoc1
",1.5846,0.8612117567919999,3.501821165571513
"CCOC[C@@H]1CCCN(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)C1
",4.5125,0.80360224552,2.927492039124136
"Cc1ccc2c(c1)CCN2C(=O)c1c[nH]c(=O)cc1C
",2.19464,0.864198369313,2.2947839272595694
"COc1ccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)c(OC)c1OC
",4.0529,0.759658687922,2.0330136957257565
"COC(=O)c1sccc1NC(=O)c1ccc(F)c(F)c1
",3.0652,0.875387070255,1.9558016695173104
"O=C([O-])c1cc(S(=O)(=O)Cc2cccc(O)c2)ccc1F
",0.8687,0.858737042606,2.504574794521238
"C=CCNC(=O)c1ccc(NC(=O)N2CCC[C@H](C)CC2)cc1
",3.2563,0.824204465052,2.401656808390234
"COC(=O)c1[nH]c(C)cc1NC(=O)c1coc(-c2ccccc2)n1
",3.01702,0.7109444668070001,2.396351356026217
"Cc1cccc(Nc2ncnc(NC(C)C)c2[N+](=O)[O-])n1
",2.65212,0.640717972763,2.453995875074078
"Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccccc1F
",3.2012,0.574617340016,2.149221975493109
"CN(CC[C@@H]([NH3+])CO)CCS(C)(=O)=O
",-2.0443,0.5547890008290001,4.0016913489191905
"[NH3+]C[C@H]1CCCN(Cc2ccncc2)C1
",0.5355,0.799416949495,3.118478497415582
"CC(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)CC1
",2.6647,0.923746805853,2.5413769098272585
"Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[C@@H](C)[C@H](O)C1
",1.24142,0.902128360598,2.902142006087965
"COc1ccc2[nH]c3c(c2c1)CCN1[C@H](c2ccc(F)cc2)[NH+]2CCC31CC2
",2.7601,0.7149152326129999,5.124839176150745
"COC(=O)NC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1C
",3.12204,0.860067945948,2.0878702407015286
"Cc1ccc(C(=O)N[C@H]2CC[NH+](Cc3ccccc3)C2)cn1
",0.97722,0.8959580696289999,3.845822738721674
"CC(=O)NC1(C#N)CCCC1
",0.95888,0.616863016969,2.5799572593741527
"Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cnc4ccccn4c3=O)cc2)n1
",2.43932,0.507892598962,3.079797235070929
"C=CCNC(=O)c1cccc2c1N[C@@H](c1cccs1)[C@@H]1CC=C[C@H]21
",4.4904,0.772613803946,3.646162901872693
"COC(=O)Cn1ccc2cc(OC)ccc21
",1.8229,0.74426402322,1.9160530907329483
"O=C(NCc1cccnc1)C(=O)N1CCCC1
",0.3202,0.7654061385609999,1.9577243526411845
"Cc1nc(C)c(CCNC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)s1
",3.5659,0.6456839282069999,2.6453520347592487
"C[C@H](CNC(=O)c1cccc(Oc2cnccn2)c1)C[NH+]1CCCC1
",1.3135,0.8057794619740001,3.8375566253257163
"COCCCNC(=O)CNc1cc(Cl)cc(Cl)c1
",2.5580000000000003,0.757519437235,1.9824101952226842
"CC(C)Oc1cccc([C@]2(C(C)C)CCC[NH2+]2)c1
",2.6823,0.8671493032340001,3.951042496911274
"O=C(NCCSc1ccccc1)c1ccnc(-n2cnnc2)c1
",2.1844,0.557116241062,2.379836153064332
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N(C)Cc2c(F)cccc2Cl)c1
",3.7802,0.70337766788,2.210322115684175
"CCCC(=O)N1CCC[C@@H](C(=O)N2CC=C(c3ccccc3Cl)CC2)C1
",3.9944,0.770803566628,2.772918423168882
"CCNc1cccc(CN(C)C[C@@H]2CCCCO2)[nH+]1
",1.9334,0.858026639104,3.9594988675907303
"CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c1CCCC2
",3.9045,0.60970016329,2.898384921374904
"Nc1cc(-c2cccc([N+](=O)[O-])c2)no1
",1.832,0.599583837696,2.3070737781445767
"Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN(C(=O)C[C@H]3CCCCO3)C2)n1
",3.1425,0.704185764765,3.510107374953765
"N#Cc1cccnc1NCc1ccc(Oc2ccc(F)cc2)cc1
",4.49678,0.7193850445540001,1.9505015951988105
"CO[C@H]1CCCC[C@H]1NC(=O)NCc1cccc(NC(C)C)c1
",3.2637,0.741542065553,2.8976693209288698
"O=C1NCCc2nn(Cc3cc(F)ccc3F)cc21
",1.4955,0.900726876132,2.580789969165544
"CCn1cc[nH+]c1CN(C)c1ncc(C)c(-c2cnn(C)c2)n1
",1.4574200000000002,0.7223415827609999,3.7556732640980943
"O=C(c1ccc(F)c(COCC2CC2)c1)N1CCC([NH+]2CCCC2)CC1
",2.0356,0.845340269886,3.4699057971559686
"Cc1nc(C)c(CCNC(=O)c2cccc(-c3ccoc3)c2)s1
",3.99244,0.743946435135,2.344088024722085
"O=C(Nc1ccc(Oc2cccnc2)nc1)N[C@@H]1CCCn2ncnc21
",2.517,0.746778932571,3.1491651278155874
"COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)C4CCC4)O3)no2)cc1
",2.7175,0.738729557031,3.4687109150744937
"C=CCn1cc(C(=O)NC[C@@H]2CCCO2)c2nn(-c3ccccc3)c(=O)c-2c1
",2.2336,0.669150693549,3.0308131796845856
"CCSc1nnc(N)n1[C@@H](CC)C(=O)Nc1ccc(Br)cc1
",3.3246,0.733168906979,2.8146698076773635
"CC(C)[C@H](C)NC(=O)NCCNC(=O)c1ccc(F)cc1
",1.8992,0.705819043391,2.3095774605822985
"CCc1ccc(C(=O)[O-])cc1S(=O)(=O)CC[NH+]1CCCC1
",-0.9351,0.771902115289,4.126981286214662
"C[C@H](NC(=O)CNC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccccc1
",2.0193,0.7590079955500001,4.079809482777159
"COc1ccccc1[C@H](C)[NH2+]CC(=O)Nc1ccc(C(F)(F)F)cc1
",2.9771,0.8306278850290001,3.151365678333459
"CN[C@@H](c1cncnc1)C(C)(C)[NH+]1CCCC1
",0.1944,0.802639249419,4.656956191221454
"Cc1c([C@@H](C)[NH2+]C2C[C@H](C)O[C@H](C)C2)cnn1-c1ccccn1
",2.15612,0.943641467863,4.451854690220157
"COc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1
",2.0918400000000004,0.8570157152240001,2.619617175767635
"COc1c(C)cnc(CNC(=O)N[C@H](C)c2ccc(C)c(F)c2)c1C
",3.71496,0.843670813662,2.740639827457992
"Cc1cc(CCNC(=O)c2ccccc2C(F)(F)F)on1
",2.97432,0.934543616932,2.1556709413870774
"CC(C)[C@@H](Sc1nnc(NC2CC2)s1)C(=O)N[C@@H]1CCCC[C@@H]1C
",3.924,0.690137137616,3.543281196115762
"CCCc1ncncc1C(=O)N1C[C@H]([NH3+])C[C@H]1C(=O)NC
",-0.9999,0.780158570817,3.99733432325356
"Cc1ccc([C@]2(C)NC(=O)N(C[C@H](O)c3cccc(F)c3)C2=O)o1
",2.22772,0.8434155943899999,3.2109391566787817
"CCN(Cc1cccc(C)c1)C(=O)[C@@H]1CCC(=O)N1
",1.62212,0.90176870291,2.6023732045745014
"COc1cccc([C@H](CNC(=O)N[C@H]2CCC[C@]2(C)CO)[NH+]2CCCC2)c1
",1.2653,0.5856512070809999,4.652836599181233
"Cc1ccc(C(=O)N(CC2CC[NH2+]CC2)C2CC2)c(O)c1
",1.27862,0.887161850828,3.348038144552117
"CC(C)(O)CCc1ccc(C[NH+]2CCSCC2)cc1
",1.5218,0.862795704981,3.742220738396312
"OC1CCC(/C=C\C2C[C@H](O)C[C@H](O)C2)CC1
",1.6156,0.648293182195,3.983362146756196
"COc1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cc(Br)c1OC(C)=O
",3.72138,0.391625838371,2.4323142131906383
"CC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
",3.0446,0.544696880384,2.1878781722876863
"O=C(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1c1nnc2n1CCCCC2
",3.4631,0.753705531927,2.968809083859544
"CN(C)NC(=O)c1c(NC(=O)CCOc2ccccc2)sc2c1CCCCC2
",3.631,0.5347704268169999,2.3306933138934323
"Cc1cc(N2CC[NH+]3CCC[C@@H]3C2)nc(N)n1
",-0.76548,0.7005566553329999,4.8103553521117375
"Cc1sc(NC(=O)c2cccnc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1
",5.23522,0.573209263424,2.431479856539859
"O=C(c1ccc2c(c1)CCCC2)N1CCC[C@@H]1c1ccsc1
",4.6042,0.758154837113,2.6451748304729796
"COc1ccccc1NC1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
",2.2628,0.625425011954,3.2012820054074123
"O=C(NCCc1ccc2c(c1)OCO2)NC1CCCC1
",2.1996,0.888582014138,1.9794057562780092
"CC(C)(CNC(=O)N[C@@H](CO)Cc1ccccc1)c1ccncc1
",2.262,0.731696998741,2.689923205226119
"CCc1ccccc1NC(=O)Cn1c(C)nc2c(sc3nc(-c4ccccc4)ccc32)c1=O
",5.18272,0.381757045268,2.390711490742248
"COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl
",3.2491,0.619586148887,3.501228192494998
"Nc1nc(N)nc(N/C=C/C(=O)[O-])n1
",-2.2885,0.484571146084,3.4537044723318138
"Cn1nc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2c1=O
",2.7107,0.717669631296,2.311736658586714
"CCCNC(=O)C1([NH2+]C[C@H]2CCCN(S(C)(=O)=O)C2)CCCCC1
",0.4505,0.705891985218,3.857336563772753
"CC(C)[NH2+]Cc1cc(F)ccc1S[C@@H](C)CCO
",2.1605,0.748914686484,3.9094626099411007
"CC(C)NC(=O)CCNC(=O)C[C@@H](O)c1ccc(Cl)cc1
",1.7944,0.723166009352,2.434802561796872
"C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(O)cc1
",2.9413,0.629138645804,2.2193877746381823
"Cc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(Cl)cc3Cl)n2)c(F)c1
",4.73582,0.261012061944,2.5192255218964608
"C[C@H](CO)CSC[C@H](N)C#N
",0.19888,0.639971719223,3.9874520470761783
"CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC)c1O)N2
",4.3041,0.572499480191,3.696559972807844
"CO[C@@H](C)c1noc(C[NH2+][C@H]2CCS(=O)(=O)C2)n1
",-0.9725,0.779530913669,4.800129163296064
"O=C(Nc1ccnn1Cc1ccncc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
",2.126,0.654612204847,2.6298059111304277
"COc1ccc(C[C@H]([NH3+])c2cncc(Br)c2)cc1F
",2.5175,0.937219581713,3.24403793606942
"C[NH2+][C@H](Cc1ccccc1OC)C1([NH+](C)C)CCCCC1
",0.6469,0.806512596481,4.27182700425896
"NC(=O)[C@@H]1CCCN(C(=O)c2c[nH]nc2-c2ccccc2Cl)C1
",2.0676,0.904726449323,2.94051716341982
"CCNc1ncc(C)c(-c2cnccc2C)n1
",2.58724,0.874647060138,2.3809242741482475
"COc1ccc([C@@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C)cc4)CC(=O)N32)cc1OC
",3.6554,0.788292726318,3.447072143668713
"Cc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
",1.25412,0.524190178015,2.2651906026924813
"N/C(=N/O)C(=O)Nc1cccc(Cl)c1
",1.0249,0.285675771904,2.212050626177968
"Cc1cc(C)cc(NC(=O)CS(=O)(=O)Cc2ccc(C(N)=O)cc2)c1
",1.95584,0.825508358787,2.080896258801077
"COc1ccc(C(=O)[O-])cc1-c1cc(C)c(F)cc1F
",2.31232,0.865959734164,2.4608286159042585
"CC(C)Cc1ccc(CNC2CC[NH+](C)CC2)cc1
",1.6518,0.830727339936,3.2111258666014404
"C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1sccc1C#N
",3.03308,0.8811969192679999,2.8607442941110786
"O=C(CN1CCCSc2ccccc21)NCc1ccccc1
",3.3052,0.923462824197,1.9922211086660455
"Cc1cc(C)c(NC(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)c(C)c1
",3.36936,0.748669633919,4.0082444518548765
"CC(C)c1cc(C(=O)N2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)[nH]n1
",2.3303,0.852739740255,3.7828881476327836
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C
",4.2019400000000005,0.579721499879,2.9552960740123506
"Cc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1
",3.42122,0.553452823568,2.3542281813106007
"CC(C)(C)NC(=O)[C@H]1COc2ccccc2O1
",1.7411,0.8123262855969999,2.555839047195267
"O=C(Cc1ccccc1C(=O)[O-])Nc1cccc(OC[C@@H]2CCCO2)c1
",1.7891,0.8248221299699999,2.799714098844557
"CC[C@H](C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1
",4.1587,0.7198490393970001,2.4042483862667807
"CCOc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O
",2.8217,0.8657845467290001,3.028891283339945
"O=S(=O)(NCc1ccccc1)c1ccccc1Br
",2.9276,0.930666493613,1.6415891816480244
"Cc1cnn(CCCCC[NH+](C)C2CCS(=O)CC2)c1
",0.78762,0.768446813046,4.4619557084160615
"CC(C)c1ncc(CO)n1Cc1c(Cl)cccc1Cl
",3.8539,0.901229182383,2.5111847423410847
"CCCCCn1c([O-])c(C(=O)Nc2ccc(C)cc2)c(=O)c2ccccc21
",3.82602,0.655573325565,2.361318067101178
"Cc1nnc(NC(=O)N[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)s1
",2.83302,0.628719777839,2.8340067320142635
"CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[NH+](C)C3)c1
",3.6415,0.428771047185,3.674615311080162
"COc1ccc(N2C[C@H](C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)CC2=O)cc1
",1.22374,0.586496547065,2.925374885548248
"CC(C)c1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2o1
",3.607,0.749954265821,2.190160266276978
"COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(F)cc2)cc1[O-])C(C)(C)C
",1.4025,0.851594787418,3.233092998255588
"CCN(CC)C(=O)N1CCC(C(=O)N(C)Cc2ccc(O)cc2)CC1
",2.5244,0.888727269113,2.2041810020629296
"CCN(C(=O)[C@H](C)S(=O)(=O)Cc1c(Cl)cccc1Cl)c1ccccc1
",4.3498,0.6941948907269999,2.743476252797357
"Cc1ccc(/N=C/c2ccc3ncccc3c2)c(F)c1
",4.432919999999998,0.6013172627610001,2.2081035937999256
"C[C@@H](Oc1ccccc1Cl)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",5.1244,0.7236375945919999,2.6908782969502743
"COc1cc(C(=O)N2CCC[C@H](c3noc(-c4ccccn4)n3)C2)cc(OC)c1OC
",3.1772,0.586314112865,2.8429436803125934
"CCOCCCNc1ncnc2c1CCCC2
",2.1939,0.770084319592,2.345795197225172
"CC1(C)OC(=O)C(=CSc2ccc(C(C)(C)C)cc2)C(=O)O1
",3.7962,0.348115949875,2.870394804383628
"CCn1cc([C@H]([NH3+])[C@@H]2CN(C)CCO2)cn1
",-0.4834,0.7849886256199999,4.2207286741909416
"Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1
",1.51072,0.700517253624,2.8725349317118485
"COc1ccccc1CNC(=O)N1CCC([C@@H](O)c2ccccc2)CC1
",3.3504,0.849395876956,2.4533940988445564
"Cn1ncc2c(SCc3nnnn3C3CC3)ncnc21
",0.977,0.529497740045,2.739989270192499
"CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(C)c2)C(C#N)=C(N)O1
",3.4286,0.768623579944,2.990583914662544
"COc1cc(F)ccc1NC(=O)[C@H]1CCC[NH2+][C@H]1C
",1.1347,0.873514386969,3.777904788230698
"Cc1cc(C)n(-c2ccc(-c3noc(-c4ccnnc4)n3)cn2)n1
",2.39114,0.572017039882,2.5933706061878197
"NS(=O)(=O)N1CCN(CCn2c(=O)oc3cccnc32)CC1
",-1.1894,0.795956600942,2.526076955201645
"CC[NH+](C)[C@H](C)C(=O)Nc1nc2ccc(N)cc2s1
",0.7401,0.735153527146,3.9586804441422747
"CCc1nn(C)cc1NC(=O)Nc1ccc2oc(COC)nc2c1
",2.9141,0.7439427052850001,2.6348330302343634
"CC(C)(O)CNC(=O)c1ccc(F)c(F)c1F
",1.6046,0.804016526012,2.249807490931465
"CNC(=O)[C@H]1CCCCN1C(=O)CN(C)C(=O)OC(C)(C)C
",0.9804,0.854271831322,2.7146184705464336
"COc1ccc(CN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)C2CC2)cc1OC
",5.4610400000000014,0.445701682688,2.4115557608474774
"O=C(Nc1ccsc1-c1nnc(C2CC2)o1)c1ccc(Cl)cc1
",4.5812,0.7178582136030001,2.287956556190617
"Cc1nc(C2CCN(C(=O)CN3CCCOC3=O)CC2)no1
",0.92632,0.8371981228409999,2.6196662143296146
"C[C@@](O)(CNC(=O)c1cnccn1)CN1CCOCC1
",-0.7104,0.773412737406,2.9263662347318498
"CC(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
",4.4278,0.8267248986810001,1.9203340657778047
"Cc1cc(C)c(-c2csc(NC(=O)c3cccc(N(C)C)c3)n2)cc1C
",5.05366,0.674577270226,2.1357967971559693
"CCC[C@@H](C)c1nc(N2CCN(C(=O)[C@@H](C)Cl)CC2)c2cnn(-c3ccccc3)c2n1
",3.995,0.52280001015,3.30319187447298
"Cc1cc(C)cc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)c1
",4.58404,0.611267513573,2.84532086268079
"Cc1cc(C(=O)NCCCn2cnc3ccccc32)c(C)n1C(C)C
",3.85564,0.671981790182,2.25627321419862
"CCCCCC[C@H](C)NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",3.0767,0.738146710456,4.033561578007388
"CCN1CC(=O)Nc2cc(C(=O)N(C)Cc3ccc(SC)cc3)ccc21
",3.4591,0.8027716809759999,2.420713577977887
"COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(NC(C)=O)cc2)c1C
",2.63824,0.617947506748,2.0759991999775487
"CCc1cc(N[C@H](c2ccccn2)C(C)C)nc(-c2ccncc2)n1
",4.3052,0.698132750894,2.9873081532498467
"CCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1
",5.0575,0.4765327125330001,3.0154855220348566
"Cc1sc(NC(=O)CSc2cn[nH]n2)c(C)c1C
",2.52226,0.8440962575319999,2.7832440413765305
"O=C(NCc1ccccc1)NC[C@@H]1COc2ccccc2O1
",2.3258,0.911692154137,2.3393835878694293
"Cc1cc(C)n2nc(SCC(=O)N(C3CCC(C)CC3)C3CC3)nc2n1
",3.40294,0.736757707776,2.6909810173877915
"COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)o2)cc1
",5.0215,0.500630878916,2.562882572738788
"O=C(CC[NH2+]Cc1csc(Br)c1)N1CCCC1
",1.5865,0.8299631094650001,3.439567994713398
"Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
",3.18552,0.812590678872,2.259293405227014
"C[C@@H](N[C@H]1CC[C@H]([NH3+])C1)c1cccc2ccccc12
",2.6534,0.866206728114,3.5653001203282706
"COC(=O)[C@@H]1CN(C(C)=O)C[C@@H]1C
",0.2738,0.563994525121,3.0959664646885403
"CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
",3.7917,0.663347484209,2.6855844207307182
"C[NH2+][C@@H](C)c1ccc(N2CCC(OC)CC2)cc1
",1.556,0.8851714611570001,3.323096777454261
"COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccccc1-c1ccccc1
",4.3210000000000015,0.452718317169,1.9041261985088183
"CCc1nc(C(=O)Nc2cc(NC(C)=O)ccc2F)n[nH]1
",1.7169,0.804318142155,2.3429544957637347
"CCc1[nH+]ccn1CCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
",1.6304,0.416016969695,3.1963358138934312
"CCc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c(=S)[nH]c2s1
",3.40089,0.716323747512,2.6443607198241192
"O=C(NCc1csc(-c2ccccc2)n1)c1nc2ncccn2n1
",2.1778,0.619214722195,2.4129428798296715
"Cc1cc(C)c([C@@H](C)[NH2+]C[C@H](O)C2CCOCC2)c(C)c1
",2.02376,0.876272797607,4.029209124314567
"Cc1nccn1-c1ccc(NC(=O)C(=O)NC2CCCCC2)cn1
",1.96312,0.8481813089489999,2.316205379240856
"Cc1ccc(C)c(CSCC(=O)NCc2ccccc2)c1
",3.85304,0.849644121222,1.771665928124477
"C/[NH+]=C(/NCc1cccc(C)c1)N[C@H](C)COC
",-0.22448,0.516582757935,3.4128618815266574
"C[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1CCS(C)(=O)=O
",0.2669,0.7945327556470001,5.090296453380024
"C#CC(C)(C)OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C
",0.3725,0.6572582981580001,4.838433870838708
"CCC1CCC(NS(=O)(=O)c2cc(C(=O)OC)n(C)c2)CC1
",2.0588,0.843159700772,2.378146434109833
"Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCNC4=O)cnc32)c1
",0.75084,0.749380869292,2.5950630063724347
"CN(C[C@@H]1CCC[NH+]1C)C(=O)c1csc(/C=C/C(=O)[O-])c1
",-0.7397,0.7615866245530001,5.083918408134196
"COC(=O)c1ccccc1C[NH+]1CCC[C@@H]1C[C@@H](C)O
",0.7914,0.795939710957,4.439416167999385
"CN(CCC[NH+](C)C)C(=O)[C@H]1CC[C@H](C[NH3+])O1
",-2.2311,0.590037562187,5.2671649077734655
"Cc1ccc(C(=O)N2CCCC2)c(C2CCN(C(=O)c3ccoc3)CC2)n1
",3.23882,0.822001530942,2.4047922340273704
"CC(C)OCCCNC(=O)C1CCN(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1
",3.164,0.656239051551,3.2357068729075085
"C[C@@]1([C@H](O)c2ccc(F)c(F)c2F)CCCO1
",2.7064,0.809162961631,3.705363904428985
"COc1ccc(CNc2nc(N3CCN(c4cccc[nH+]4)CC3)[nH+]c3ccccc23)cc1
",2.8103,0.508199141843,3.6538569650680017
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H]1c2ccccc2O[C@@H]2C=CC=C[C@H]12
",4.5701,0.586072244618,3.7319559992872677
"Cc1ccc(C(=O)CCC(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)cc1C
",3.74594,0.7650165358609999,2.0042747500361244
"C[C@@H](Nc1nc(Cl)ncc1Br)c1cccnc1
",3.4606,0.862791035469,2.8531427296829914
"CCN(CC)S(=O)(=O)c1cc(C)c(C)c([N-]S(=O)(=O)c2ccccc2Br)c1
",4.49054,0.566160861086,3.1555240387610968
"Cc1ccc(C)n1NC(=O)c1ccccc1
",2.48884,0.8175591288840001,1.9624869368867939
"C[C@@H]([NH2+]CC1=C(c2ccc(Cl)cc2)N=NC1)c1ccccc1
",3.8415,0.843959196784,3.7498096011830384
"Cc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c(C)c1
",4.98766,0.707109044531,1.7732661635063778
"Cc1nnc(NC[C@H]2CC[C@H](C(=O)N(C)C)O2)c(C#N)c1C
",1.01282,0.904927140658,3.636064325260135
"C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
",5.5953,0.400388335315,3.4448454340934305
"C[NH+]1CCC(NC(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)CC1
",2.1126,0.752367288201,3.0558651817713525
"CC[NH+]1CCN(c2cc(C[NH2+][C@@H](c3ccccc3C)C3CC3)ccn2)CC1
",1.32952,0.784381139956,4.516649151100576
"CSc1ccc(C[NH2+]Cc2ccc(NC(C)=O)cc2)cc1
",2.6305,0.803149865504,2.8300128512014013
"Cn1[nH+]ccc1NCc1ccco1
",1.0443,0.773340088707,3.734894810737572
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2=Cc3ccccc3OC2)c1C
",3.4245400000000004,0.6331044941489999,3.0285113612397083
"O=S(=O)(/N=C(\[O-])c1cc(F)cc(Br)c1)c1ccccc1
",2.084,0.626604184513,2.6710813897970307
"C#CCN1CCC(C(=O)N[C@H]2CCCc3ccc(F)cc32)CC1
",2.6645,0.866777496285,2.8190001865505336
"Cc1noc(C)c1[C@@H](C)[NH2+][C@@H](c1ccc(Cl)cc1)C1CC1
",3.72054,0.8886606407100001,3.9579276919538247
"COc1ccc(C[NH2+][C@H](C)c2ccc(F)cc2Cl)cc1OC
",3.3209,0.868530119533,3.2469762389510084
"O=C([O-])COc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)c1
",3.5352,0.386325506817,2.4487354061581588
"Cc1ccccc1C[NH+]1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1
",2.4140200000000003,0.7638959100730001,3.684696990809051
"[NH3+][C@H](c1ccsc1)c1cc(F)cc(Br)c1
",2.9810000000000003,0.87044119716,3.607124101811188
"CCO[C@@H](C)c1nc(CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)cs1
",2.5408,0.798752497576,3.414168751351012
"CCCN(CCO)C(=O)N[C@H]1CCc2c(O)cccc21
",1.7934,0.774087320407,2.8661103498272786
"Cn1cc(C(=O)Nc2ccccc2)c2nc([O-])n(-c3ccc(F)cc3)c(=O)c21
",2.1892,0.594197159155,2.6215697647210856
"CC(=O)Oc1ccc(C(=O)n2c(C)nc3ccccc32)cc1
",2.95852,0.533195439815,2.01201616115698
"C[C@@H](NC(=O)c1cccc2cc[nH]c12)C(=O)Nc1ccccc1
",2.9249,0.6870033664540001,2.38377571102606
"N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1
",2.40788,0.875040641062,2.6301570926075524
"COC(=O)C[C@@H]1CCCCN1c1ncc(Cl)cc1F
",2.7961,0.7965256991159999,2.8694524498575187
"CC(C)(C)c1noc(COc2ccc(Cl)cc2C(N)=O)n1
",2.6984,0.933023933659,2.264613660918
"C[C@H]([NH2+]CCO)c1ccc(N2CCCC2)c(F)c1
",1.0426,0.83426060622,3.588340216368288
"CN(C)c1cc2c([nH+]n1)CCN(C(=O)CCCc1ccccn1)C2
",1.2643,0.8395027534909999,3.370182636765937
"CCOc1ccc(NC(=O)N[C@H]2CCC[C@@H]([S@@](=O)CC)C2)cc1
",3.2866,0.8219825418760001,3.293166979901308
"Cc1ccsc1CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)CS2
",3.25782,0.8001451817290001,3.1868277136894063
"Cc1ccn2c(=O)cc(COc3ccc4c(C)cc(=O)oc4c3)nc2c1
",2.99674,0.526748711508,2.393211610045782
"CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncnc3sccc23)cc1
",4.1544,0.43709219883,2.260458241199631
"COc1cccc(/N=C(\Nc2cccc(OC)c2)C2=C([O-])c3ccccc3C(=O)C2=O)c1
",3.3829,0.373264806407,2.80017323859205
"COc1ccc(F)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
",3.6482,0.669054024673,1.8341795110329109
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NC[C@@H](C)Oc1ccccc1F
",1.35502,0.795683590517,2.9160175007947213
"C[C@@H]1CCC[C@@H](C[NH+]2CCC[C@@H]2c2nnc3n2CCCCC3)C1
",2.5506,0.927897385384,4.7451391907422575
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)N(CC1CCC1)c1ccccc1
",2.5898,0.595333930072,2.3266057416711465
"Cc1ccc(F)cc1S(=O)(=O)NC[C@@H]1COc2ccccc2C1
",2.66372,0.930930869583,2.6288572817630147
"O[C@@H](C[NH2+]C[C@@H]1CC=CCC1)c1ccc(F)cc1
",1.7788,0.773497318525,4.046830654420324
"Cc1cc(Br)ccc1NC[C@@H]1CCC[NH2+]1
",1.89522,0.867796268832,4.00589379258553
"O=C(Nc1cc(-c2ccc(Cl)s2)[nH]n1)c1scnc1C1CC1
",4.3778,0.702132621384,2.9269629176263177
"CC(C)N1C(N)=[NH+]C[C@@]12CC[NH+](C1CC1)C2
",-2.7045,0.502453110757,6.581756150704706
"COc1ccc(OC)c(CCNC(=O)c2cc(C)nc3c2c(=O)n(C)c(=O)n3C)c1
",0.93032,0.6555404196679999,2.3202154961528247
"COc1cc(CC[NH2+][C@H](C)c2ccccc2N(C)C)ccc1O
",2.3339,0.825349912992,3.4184065458162696
"O=C1C[NH+](C[C@H](O)CO)CCN1c1ccccc1-c1ccccc1
",-0.0617,0.742388978942,3.878907718551692
"C#CC[C@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F
",1.4475,0.6435567240919999,3.2041859621319224
"O[C@@]12N=C3CCCC[C@H]3[C@@]1(O)c1ccccc1-c1ccccc12
",3.3447,0.7695551591140001,3.705924100805663
"NC(=O)CCNC(=O)CN1CCOc2ccc(Cl)cc21
",0.5304,0.846531618953,2.173209751435394
"COc1ccc(OCC(=O)Nc2ccc(C)cc2Br)cc1
",3.78362,0.866032224701,1.6302749111753236
"CC(C)(CNC(=O)C(=O)Nc1cc(F)cc(F)c1)c1ccc2c(c1)OCO2
",2.7260000000000004,0.8008911403389999,2.4079948849149453
"CCCN(CC(C)(C)C[NH3+])C(=O)c1ccccc1C
",2.11532,0.842622331607,2.7397575408095847
"C[C@H]1CC(C(=O)Nc2cccc(CO)c2)C[C@H](C)O1
",2.321,0.880769035206,2.897276341206023
"CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1
",3.7575,0.631130716821,2.62846830401244
"CC(C)n1cc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccn2)c2ccccc21
",3.9439,0.54553397724,3.7635294404043846
"C/C(=C/C(=O)NCc1n[nH]c(=S)n1C)c1cccc(C(F)(F)F)c1
",3.21619,0.643146211082,2.6528039282503753
"C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccn(C)n1
",2.1203,0.8291254680079999,2.938696972990858
"O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1cccs1
",2.7481,0.577165225883,3.886887268458685
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)[C@H](Cl)c1ccccc1
",1.2445,0.825348246046,4.791773048358719
"C[C@@H]1CCC[C@H](Nc2ncccc2C#N)C1
",2.94388,0.817168647243,2.9934421190069944
"C[C@@H]1CSC(SCc2c(F)cccc2[N+](=O)[O-])=N1
",3.4584,0.6169805321399999,3.47013234306512
"O=C(c1cc2ccccn2n1)N1CCC(c2cc(=O)[nH]cn2)CC1
",1.4374,0.781161479939,2.863811705088919
"Cc1cc(C[C@@H](C)N[C@@H](C)c2ccncc2)n(-c2ccccc2)n1
",3.85752,0.725940875757,3.011008721896172
"CC(C)c1nnnn1CC(=O)Nc1ccccc1C(=O)N1CCCCC1
",2.0613,0.888993775165,2.1592864541206254
"CCOC(=O)NC(=O)COC(=O)c1ccco1
",0.7091,0.793310431019,2.0480030793855644
"NC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1
",2.8455,0.904787301971,1.876711101645164
"O[C@H]1CCCC[C@@H]1C[C@@H]1Cc2ccccc21
",3.2675,0.790812383241,3.2738210656322213
"CCOC(=O)C1(C)CCN(C(=O)c2ncoc2CC)CC1
",2.0424,0.798277610577,2.760310994437475
"CC(C)CC[NH2+]Cc1ccc(N2CCOCC2)c(F)c1
",1.7718,0.8111973191159999,3.1022534472132994
"CCCCN(CC)C(=O)c1cn(C2C[NH2+]C2)nn1
",-0.3416,0.7798758314390001,3.4485101952226835
"N#Cc1ccccc1OC(=O)c1cccc(-n2cccc2)c1
",3.5681800000000004,0.533342172147,2.096065664879065
"O=C(C[NH+]1CCCC[C@@H]1c1nc(-c2ccccc2)no1)NC[C@@H]1CCCO1
",1.1417,0.806066499409,4.197842295984431
"CC[C@H](C)C(=O)NC(C)(C)c1ccc(F)cc1Cl
",3.8765,0.856150541234,2.8014170239161853
"CS(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)CC1
",3.31,0.6849913319869999,2.6612050638029565
"C[C@H](C1CC1)N(C)C(=O)NCCC[NH+]1CCC[C@H](C(N)=O)C1
",-0.4034,0.5801072836600001,4.6981571913331654
"CCC[C@H]1CCC(=O)[C@H](Cc2ccc(O)cc2)C1
",3.7202,0.853887214072,2.9530041316218547
"CC(C)(CCO)c1cc(Cl)sc1Cl
",3.7149,0.827852797745,3.093371424216971
"C[C@@H](CC(=O)N[C@@H](CO)c1ccccc1F)C(=O)c1cccc(F)c1
",3.0235,0.7486093444499999,2.9661281574272778
"CCN(CC)c1ccc(/C=N\c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)cc1
",-1.1826,0.720052985194,3.7872705422046025
"CCN(Cc1nnc(-c2ccccc2F)o1)c1ccc(F)cc1
",4.0413,0.686570983495,2.148527884861947
"CC[C@H](C)NC(=O)[C@H](C)[NH2+]CC1CCC1
",0.6531,0.6806086117129999,4.146373702261911
"C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
",0.6805,0.611185536189,2.7883410279251994
"COc1ccc(/[NH+]=c2\oc3c(OC)cccc3cc2C(=O)NC[C@@H]2CCCO2)cc1F
",1.8109,0.6314147951210001,3.5775583734845906
"Cc1csc2nc(Cc3ccc(F)c(Br)c3)[nH]c(=O)c12
",3.78542,0.7392379753,2.4977685426441845
"CNc1nc(CNc2nnc(C(C)(C)C)s2)cs1
",2.9459,0.8946967341419999,2.7114378875303764
"CC(C)[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccccn1)N1CCOCC1
",1.1592,0.8189756703200001,3.0810089379034085
"Cc1ccc(-c2ccc(/C(=C(\C#N)c3nc4ccccc4s3)n3[nH]c(=O)cc3N)o2)cc1Cl
",5.5303,0.323846809197,3.133218623139527
"O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cccs1
",1.6593,0.817679181208,3.0700119782624373
"C[C@@H](C(=O)Nc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1)n1cncn1
",2.4145,0.473198046445,2.7617585463454386
"C[C@@H]1CCN(C(=O)N[C@@H]2CCO[C@@H]2c2ccccc2)C[C@@H]1O
",1.9289,0.8825365799189999,3.582112593959706
"CNC(=O)CC[NH+](CC(N)=O)C1CCCC1
",-1.5647,0.544586322692,4.43558231549846
"CCCn1c(C)nn(C[NH+]2CCC[C@@H]2C2CCCC2)c1=S
",2.32751,0.846454847579,4.656746896197856
"CC(C)(C)[C@@H](NC(=O)N1CCC[C@H](O)C1)c1ccc(F)cc1
",3.0792,0.871261873629,2.9615235560293662
"O=C(Nc1ccccc1C(F)(F)F)c1cccn(Cc2ccccc2Cl)c1=O
",4.8211,0.645364583074,2.078734763597573
"C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc2c(c1)OCO2
",2.7719,0.869309334471,2.5334274592778065
"[NH3+]C[C@H]1CCN(c2cc(Cl)ccc2Cl)C1
",2.0616,0.854100677092,3.2292790468661323
"COc1cc(C)c(C(=O)N2C[C@@H](C)OC[C@H]2c2ccccc2)cc1OC
",3.61442,0.819074438631,2.9404707209722343
"O=C(C[NH+]1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1
",0.185,0.594115739112,3.770243084833256
"Cc1nnc(C)n1/N=C/c1ccc(OCc2ccccc2)cc1
",3.3561400000000003,0.6664490624130001,2.0870995892769333
"O=C(C=C(C1CC1)C1CC1)NCCc1nnc2ccccn12
",2.1344,0.833870760678,2.7417585220219216
"OC[C@@H]1CCCN(c2ncnc3nc[nH]c23)C1
",0.5616,0.8074688348469999,3.011861652759915
"O=C(N[C@H](CO)c1ccco1)c1cc2c(s1)CCCC2
",2.6833,0.906311153976,2.9138764259924947
"CO[C@@H](CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
",3.2510000000000003,0.467139844745,2.6919305708322643
"N#C[C@@H](COC(=O)Cc1cccc2cccnc12)Cc1cccs1
",3.76448,0.624029306124,3.046214995788498
"CC[C@@H]1CCCCN1C(=O)N[C@H](C)c1cccc(S(=O)(=O)NC)c1
",2.6298,0.8512333069470001,2.9202937021333284
"C[C@H]1CC(C(=O)NCc2ccnc(OCC3CC3)c2)C[C@@H](C)O1
",2.6902,0.872121747561,3.392090293510776
"CC(C)n1ncc2cc(/C=C/C(=O)N[C@H](C)C[NH+]3CCCCC3)c(=O)[nH]c21
",0.8922,0.668775557241,4.460857372838352
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1[NH2+]C1CCCC1
",1.3059,0.7385938879039999,4.95084516404156
"O=C([C@H]1CCC[NH+](CC2=CN=N[C@H]2c2cc3ccccc3o2)C1)N1CCOCC1
",1.9773,0.8651125436429999,4.756727592876938
"COc1ccc(C2=NN=C(C(=O)N/N=C/c3ccc(C#N)cc3)C2)cc1
",2.26598,0.665774362283,2.5788873356175066
"CSc1ccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)cn1
",2.0908,0.6766432953929999,2.177378159253566
"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cnc[nH]2)CC1
",0.7099,0.87172420339,3.025710013974797
"CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.81202,0.742553656871,2.5174619886882383
"CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C
",4.62976,0.429806205695,2.570429588293747
"CC1(C)CN([C@H]2C=CCCC2)CC[S@]1=O
",1.938,0.641765080036,4.519141669294877
"CCOC(=O)C1CCN(C(=O)CC(F)(F)F)CC1
",1.7405,0.7372264463220001,2.122577925991914
"C#CCN1CCN(C(=O)NCc2ccc(COCC)cc2)CC1
",1.6835,0.8191582905670001,2.179339772973833
"Cc1nc(S[C@@H](C)C(=O)NCCc2ccc(F)cc2)c2ccccc2n1
",3.91682,0.5109618910320001,2.509624452274912
"C=CCN/C(N)=[NH+]/CCCc1ccc(Cl)cc1Cl
",1.0969,0.321671758896,3.362212656761145
"CCn1c(C)cc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1C
",2.6753400000000003,0.742333297949,2.741402942466067
"Cc1cc(C(=O)[O-])nn1[C@H]1CCS(=O)(=O)C1
",-1.08538,0.692465870478,3.6352440328508764
"O=C(NCCc1csc(N2CCCC2)n1)N[C@H]1CCC[C@@H](C2CC2)C1
",3.5538,0.7940561762639999,3.1730865667368513
"Cc1cnn(C[C@@H]2CCCN2Cc2[nH+]ccn2C)c1
",1.00872,0.834421094941,4.168394531926394
"C[C@@H](CC[NH2+]C(C1CC1)C1CC1)[S@@](C)=O
",0.8955,0.702957324489,5.080781394569604
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)[C@@H]1CC1(Cl)Cl
",3.3439400000000004,0.518776882154,3.0186057036118505
"OCCCN(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
",2.9434,0.882547783221,2.1091026841098337
"O=C(/C=C/c1cccc2cccnc12)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",3.6712,0.318880845576,2.4932940091752998
"C[C@H](Sc1nncn1C(C)(C)C)C(=O)Nc1ccccc1Cc1ccccc1
",4.7432,0.586314050819,2.8258210342772507
"O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc2ccccc2oc1=O
",4.0868,0.668283317706,2.7871554202938937
"CC(C)n1c(S[C@@H](C)C(=O)NC2CC2)nnc1N(C)C
",1.6842,0.816085695731,2.9951825818405493
"CC(C)C(=O)N1CCCC[C@@H]1C[C@H](C)O
",1.7944,0.781742260062,3.0604475484157567
"COC[C@H]([NH2+]Cc1ccoc1)c1ccc(F)c(F)c1
",2.0089,0.874462798228,3.891239193931055
"Cc1cnccc1NC(=O)[C@H](C)c1ccc(Br)s1
",3.95622,0.8963135639920001,2.8546126507574283
"CC(C)Cn1c(SCC(=O)/[NH+]=C2\C=C3N=C([O-])N=C3C=C2Br)nc2ccccc21
",1.1798,0.528849832688,4.02520413352873
"C[C@@H]([NH2+]Cc1cccc2cccnc12)c1ccc(Cl)s1
",3.7743,0.7576394310079999,3.547115948538913
"O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",0.1555,0.491838028749,2.9475581847482766
"COc1ccc(-c2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1
",3.81474,0.456666028066,2.461439097345401
"C[C@@H]1CCc2ccccc2N1CC[C@@H]1CCC[C@]1(O)C[NH3+]
",1.9909,0.8950743117209999,4.089362069963195
"CC[NH2+][C@@H](c1ccc(Cl)s1)[C@@](C)(CC)N1CCOCC1
",2.5268,0.871928336523,4.3646254447834965
"CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3OC)CC2=O)cc1
",3.4756,0.794716118211,2.3315862755146224
"CC(C)c1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)n[nH]2)cc1
",3.1089,0.8796478011759999,2.6779603264106746
"CC(=O)NC(C)(C)c1noc(CCOCc2ccccc2)n1
",2.2001,0.795742041259,2.3910054911817955
"CC[NH2+]CC1CC[NH+](Cc2ccc(OC(C)C)cc2)CC1
",0.852,0.778822855791,4.305205158893708
"CC1=CC(C)=N[C@@H]1C(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1
",3.1249,0.552726910968,3.441564174465501
"COc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O
",3.924,0.394875746895,3.1735502256315296
"CC(C)=CC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]nc1-c1ccccc1)C2
",2.1622,0.818866052334,5.33818401849568
"Cc1csc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)n1
",3.07452,0.778514624704,2.0362578794827098
"CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1
",-1.53306,0.469708125088,3.775788796136852
"CCOC(=O)c1cc2cc(NCc3nnc(CC)o3)ccc2s1
",3.6355,0.6768699173180001,2.4650929198269806
"O=C1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1
",4.0239,0.450828227853,3.130246562320165
"NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1
",-0.5017,0.7679775682800001,2.2977511873658933
"CCN(CC(=O)NC)c1cncc(C(=O)OC)n1
",-0.1645,0.7562154293800001,2.530813228189718
"O=C1CC[C@@H](C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)CN1
",0.0319,0.7366685704960001,4.478733840932403
"Cn1cc(N2CCC[C@@H](NC(=O)Cc3cc(F)ccc3F)C2)cn1
",2.026,0.935229288966,2.8166379111084723
"CNc1nc([C@]2(C)CCCO2)nc2c1CCCCC2
",2.8128,0.8261684355779999,3.4775293571012185
"O=C(C1CCN(C(=O)N2CCCC2)CC1)N1C[C@H]2C[NH+]3CCCC[C@H]3[C@H]2C1
",0.4398,0.738287030996,4.5356558023110685
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nccs3)C2)cc1[N+](=O)[O-]
",2.0993,0.554685620208,2.7511970061145683
"C[C@H]([NH3+])c1cc(F)ccc1O[C@@H]1CCO[C@@]2(CCSC2)C1
",2.5621,0.930876518238,4.846702833190244
"COc1cccc(C(=O)N2CCN(C(=O)NCCc3ccccn3)CC2)c1
",1.8003,0.879471550374,1.9799212281102108
"CCO[C@@H]1C[C@@H]1/C([O-])=C(/C#N)C(=O)Nc1ccc(OC)cc1
",1.19668,0.489679118163,3.539045346697714
"OC[C@@H](C[C@H]1CSc2ccccc21)c1ccccc1
",4.0421,0.871634847736,3.1313415599495453
"CC(C)COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN([C@@H](C)c4ccccc4)C(=O)[C@@H]13)O2
",2.7288,0.59896689712,4.943510928882223
"Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1
",4.16381,0.355733313381,2.6821255218964595
"Cc1ccc(CN[C@H]2CCc3c(c(C(=O)N4CCCCCC4)nn3C)C2)o1
",2.98482,0.889655551595,2.9908402753609287
"CO[C@@H](CNC(=O)c1csc(Br)c1)c1ccc(F)cc1
",3.7672,0.8577550558820001,2.734018042134972
"CCC(CC)NC(=O)c1sc(-c2cccc(Cl)c2)nc1C
",4.69032,0.828816340021,2.1458353976204982
"CC(C)CCC[NH2+]CC(=O)N1CCc2sccc2C1
",1.6324,0.797489410057,3.431059199934774
"CC(C)(C)c1ncc(/C=C/C([O-])=N/S(=O)(=O)c2cccnc2)s1
",1.9965,0.623799503263,3.394511201545262
"Cc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)n1
",3.17944,0.629222147259,2.1316098334617117
"COC(=O)[C@H](C)NC(=O)c1cnn(-c2cccc(Cl)c2)c1
",1.817,0.8804921375579999,2.539714065356833
"CCC[C@@H]1CN(C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)CCO1
",2.6429,0.841298090485,3.5148120663777784
"C/C=C/C=C/C(=O)Nc1ccc(F)c(C#N)c1
",2.76818,0.637166452721,2.4811284476343367
"CC(=O)N1CCc2cc(C(=O)N3CCc4c3cccc4[N+](=O)[O-])ccc21
",2.7067,0.612242842373,2.424552566386737
"CCc1c(N)nc([C@H]2C[NH+](C)CCN2C)[nH+]c1C
",-1.15008,0.7349885455060001,5.661751919967963
"CC(=O)C(=CNc1ccccc1SCCC#N)C(C)=O
",3.16618,0.270374705863,2.711021249936893
"O=c1[nH]c(=O)n(CCc2ccccc2)c2c1C[NH+](Cc1ccccc1Cl)CN2
",1.4008,0.615545743074,3.6823636070350134
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)NCC(C)(C)c3ccncc3)C2)cc1
",3.9554,0.8405393321979999,3.1887171323405488
"CSc1cccc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)c1
",4.6031,0.659079485256,2.2128328039900182
"COc1cccc(-c2nn(CN3CCc4sccc4C3)c(=S)n2C)c1
",3.70399,0.636066926038,2.5716320054074107
"CC(C)Cc1cc(CNC(=O)[C@@H]2C=C(C3CC3)N=N2)on1
",2.6176,0.870725188808,3.795664813906938
"CCN(C)S(=O)(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
",3.0698,0.8843683755220001,3.728461959893108
"C[C@H](CC[NH+](C)C)NC(=O)c1csc(C#CCN)c1
",-0.2888,0.671923472915,4.260525387224942
"CC(C)N(C)c1ccc(F)cc1C[NH3+]
",1.4122,0.7882049731899999,3.101134223945776
"O=C(COc1ccccc1Br)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
",3.1053,0.67846927273,2.820306203087334
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.5755,0.708831823055,2.0682585955427903
"O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1
",3.9424,0.546617526995,3.271309513475648
"Cn1cc(C(=O)NCCc2ccc[nH]2)c(C(F)(F)F)n1
",1.7395,0.905785706643,2.6773398513354945
"CCc1c(-c2ccc(Cl)cc2)c(N)c(Sc2nnnn2C)c(=O)n1-c1ccccc1N
",3.5594,0.432643914342,2.93019813331062
"CC[C@H]1SC(=S)N(CC(=O)Nc2ncc(Cc3cccc(C)c3)s2)C1=O
",3.61972,0.724894890113,3.009049736357729
"CCCC(=O)Nc1cccc(CNC(=O)N(C)[C@@H](C)C2CC2)c1
",3.3651,0.7943701952590001,2.5758758109261604
"COc1cc([C@@H](N)C(F)(F)F)cc(Cl)c1O
",2.6163,0.8515174728210001,2.8547247169993977
"Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)CC1
",1.22474,0.8527393411349999,2.3294679510021226
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+][C@H](c1ccccc1)[C@@H]1C[C@@H]1C
",3.96822,0.85561634852,4.468046419461191
"CC(C)C1CCN(C(=O)NCCCN2C(=O)CNC2=O)CC1
",1.0059,0.59534164303,2.4723354631136156
"CCC(=O)N1CC[C@@H]([NH2+]Cc2c(Cl)cccc2N2CC[NH+](C)CC2)C1
",-0.251,0.780087998514,4.649168608287766
"CCC[C@H]1CN(C(=O)c2ccc(F)c(COCC3CC3)c2)CCO1
",3.3934,0.7514193878509999,2.789422074004399
"Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)(C)[NH+](C)C)c1
",-0.06426,0.565238682819,3.111934967451557
"CCC(CC)NC(=O)CSc1nnnn1C1CC1
",1.4049,0.765485759923,2.391082195222685
"C[C@@H](NC(=O)CCn1cncn1)c1ccncc1
",0.9406,0.863030462024,2.658723230639085
"Cc1cccc(COC(=O)Cn2c(=O)sc3cccc(Cl)c32)c1
",3.76822,0.654967927819,2.2085466368791598
"CCc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccco2)n1
",3.732,0.6853063262729999,2.0912800823304902
"CCCCc1nnc(SCC(=O)Nc2cc(Cl)ccc2O)n1N
",2.4243,0.399844764967,2.2546239075892185
"COc1ccccc1N1CCN(C(=O)Cc2cc(=O)oc3cc(C)c(C)cc23)CC1
",3.30974,0.6113543602489999,2.2174807295707684
"CC(C)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1cccc(-c2ccoc2)c1
",3.6224,0.848266176082,3.262534156167176
"C=CCc1ccc(OC(=O)c2cc(C(C)C)nn2C)c(OC)c1
",3.4998,0.454608034991,2.481574937808997
"N#Cc1csc(CNc2ccc(-n3cccn3)nc2)c1
",2.81258,0.793006452059,2.5974534746613216
"O=C1CCCCC(=O)c2ccccc2N1
",2.3818,0.7036400729369999,2.4061800179880333
"COc1ccc([C@@H](CC(=O)Nc2nc(C)cs2)N2Cc3ccccc3C2=O)cc1OC
",4.19462,0.575733233568,2.829097508787489
"CC(=O)c1cn(CC(=O)N[C@H](C)c2ccc3ccccc3c2)nc1C
",3.42472,0.7117613160420001,2.6364866147883093
"CCCN(Cc1ccccc1O)C(=O)NCc1csc(CC)n1
",3.5329,0.795391047816,2.349751843979752
"COC(=O)C1=C(C)C(C(=O)[C@@H](C)OC(=O)c2cc3c(s2)CCC3)=N[C@H]1C
",2.6838,0.7361288191869999,3.7182476514698655
"Cc1cc(C)c(OCC(=O)N2N=C(c3ccncc3)C[C@@]2(O)C(F)(F)F)c(C)c1
",3.27316,0.830174762105,3.1570123936090373
"C[C@H]1CCCN(c2ncc(-c3ccc4c(c3)OCO4)c(-c3cccnc3)n2)C1
",4.1706,0.658974150177,2.868782163311401
"Cc1c(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc(C#N)n1C
",2.2873,0.7434281196410001,3.016219715585885
"O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
",2.9652,0.6926908386730001,2.2372806266793197
"CC(=O)Nc1ccc(CCc2nc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cc1
",2.7789,0.6948649335060001,2.1908885478948523
"C=CCCCCCN(C)C(=O)Nc1ccc(Br)nc1C
",4.36262,0.436075806193,2.5741205506361933
"N#Cc1ccc(OCc2cc(Cl)ccn2)cc1
",3.18568,0.820914237348,1.9898898157495049
"C#CCN(C(=O)NCCCn1nc(C)cc1C)[C@@H]1CCS(=O)(=O)C1
",0.7219399999999999,0.614341000451,3.2679009098744114
"CC[C@H](CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccccc1
",3.10602,0.793298597208,2.8333267911522513
"Cc1noc(C)c1[C@@H](C)NC(=O)c1cc(N)c(Cl)c(Cl)c1
",3.67144,0.8197101099140001,2.960879108933945
"CCc1cccc(NC(=O)CN2C(=O)CC(C)CC2=O)c1
",1.9726,0.8660486189650001,2.07162240027302
"C[NH2+][C@H](c1ccn(C[C@H](C)C(N)=O)c1)C1CC1
",0.2538,0.748163041532,4.638377951251727
"Fc1cc(C[NH2+][C@H]2CCCc3ccccc32)cc(F)c1F
",3.2449,0.8230355383269999,3.587815152889989
"CC[NH+]1CCC(N(C)CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1
",0.9263,0.804227895128,4.534244757537453
"C[C@H]1CN(c2cc(-c3ccccc3)nc3ncnn23)C[C@H](C)S1
",3.1215,0.714807979118,3.40241857112758
"COc1ccc([C@@H](C)NC(=O)Cc2cccc(C)c2)cc1
",3.42352,0.894020757775,2.0440747226422715
"Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+]3CCC[C@@H]3C2)cc1
",1.67652,0.685990387851,4.188933934300331
"Cc1ccc([C@@H]([C@@H](C)[NH3+])N2CCN(C)C(=O)C2(C)C)cc1
",1.21912,0.920765586515,3.8375757972967572
"C[C@H]1CN(C(=O)[C@@H]2OCC[C@H]2C)[C@@H](C)CN1C(=O)OC(C)(C)C
",2.2677,0.743070551521,3.879056626392432
"Cc1ccc(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)cc1[N+](=O)[O-]
",3.08312,0.6189641545319999,2.755817835108294
"CC[C@H]1CCC[C@H](NC(=O)N[C@@H](CC)c2cccc(S(N)(=O)=O)c2)C1
",3.0531,0.7116714963519999,3.21351423420265
"O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1C(=O)N1CCCCC1
",2.6613,0.739495028445,2.051874811631116
"C[NH+](C)CCOc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1
",0.9874,0.537790721752,2.768788180922039
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1
",3.4912,0.786858088718,3.1028248753068013
"COC(=O)c1cc(-c2csc(NC(=O)[C@H]3CC3(Cl)Cl)n2)c[nH]1
",3.0571,0.640899564529,3.185815658875346
"C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)NCC(C)(C)c1ccncc1
",2.7245,0.748190201778,2.862232018671209
"COc1cc(OC)cc([C@@H]2CCN(C(=O)c3c(C)c(C)nn(C)c3=O)C2)c1
",2.0440400000000003,0.826172739287,2.8626175982459454
"C[C@H]1[C@@H]([NH3+])CCN(CC2CC[NH+](C)CC2)[C@@H]1C
",-0.7481,0.685258655923,5.71962656983312
"COCC[C@H](C)Nc1ccc(C#N)c(C(F)(F)F)c1
",3.4139800000000005,0.874842083739,2.7695384397832434
"Cn1nnc2cc(C(=O)N3CCC[C@H](n4cc[nH+]c4)C3)ccc21
",1.0612,0.719992540712,3.811768446648645
"CCc1nn(C)c(C[C@@H](N)C(C)(C)[NH+]2CCCCC2)c1Br
",1.4622,0.8457837971400001,4.503177460582297
"COC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
",3.65062,0.30801046159400003,2.4698032808574766
"C[C@@H]1C/C(=N\NC(=S)NC2CCCCC2)CC(C)(C)C1
",3.9854,0.576417226868,3.157527382794312
"CC(C)c1cc(C(=O)N(C)CCc2cn[nH]c2)n(C)n1
",1.5813,0.908663766714,2.78572250867815
"Cc1cc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCC(C)C)ccc1I
",2.76592,0.693944199915,3.1320530028326274
"CCOc1cccc([C@@]2(C(C)(C)C)CCC[NH2+]2)c1
",2.6839,0.8705042531899999,3.880122496911275
"O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)Cn2ccnc2)C1
",1.7604,0.9421506326,2.472130329541871
"N#Cc1nccnc1-c1ccc(CO)cc1
",1.50758,0.824711946416,2.295154160967062
"CC[C@H](N[C@H](C)c1nc2ccccc2n1C(F)F)c1ccncc1
",4.6283,0.6847580795170001,3.1913536363167907
"COc1ccc(-n2c([S-])nnc2-c2ccccn2)cc1
",2.2437,0.6916486478730001,2.6035688457893147
"CCOc1ccccc1[C@H]1C(C(N)=O)=C(N)OC2=C1C(=O)CC(C)(C)C2
",2.4979,0.861311269121,3.078965279776304
"COc1ccc(-c2nc(C[S@](=O)Cc3ccc(C#N)cc3)co2)cc1
",3.67078,0.658122077768,2.9153216147883096
"C[C@@H]1CCN(C(=O)CCc2nc(-c3cccnc3)no2)C[C@@H]1O
",1.2935,0.924010495276,3.105251020767493
"COc1cc([C@H]2CC(=O)Nc3ncn(-c4ccc(C(F)(F)F)cc4)c32)cc2c1OCO2
",4.1025,0.6505943646410001,3.3586436626336447
"C[C@@H]([NH2+]C[C@@H]1C=NN=C1c1ccc(Cl)cc1)[C@H]1C=NN(c2ccccc2)[C@@H]1C
",3.2073,0.790980368654,4.765217294256125
"CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1
",1.6774,0.916108437574,1.878646749506487
"CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH2+]C1CCCC1
",2.6125,0.729742207223,3.1099115509324715
"COc1ccc(NC(=O)N(C)[C@@H](C)CSC)cn1
",2.3054,0.8923085322319999,2.9715439286224186
"CC(C)OC(=O)N1CCC([NH2+][C@H](C)c2cccc(C(F)(F)F)c2)CC1
",3.3392,0.8798043818889999,3.610941863657088
"CC[C@@H](NC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(C)c(F)c1
",2.09412,0.761721064662,3.9173296751389977
"COc1ccc(Cl)cc1C[NH+](C)[C@H](C)C(=O)Nc1ccc(CC#N)cc1
",2.45658,0.78376300955,3.64663968830627
"CSC[C@H](C)NS(=O)(=O)Cc1ccccc1F
",1.9966,0.8692592305519999,2.832758281522457
"CCO[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(OC)c(C)c2)C12CCCC2
",2.79612,0.786936401569,3.7167086707114025
"CC[C@@H](C[NH3+])NC(=O)N(C)C
",-0.7219,0.587047783597,3.9605572533704354
"CC[C@@H]1CC[C@@H](O)[C@H](CCc2ccc(OC)cc2)C1
",3.815,0.8470483038879999,2.9576525212606697
"CCc1csc(CNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3OC)C2)n1
",2.7691,0.788468418187,2.7784178439461904
"CCc1nn(C)cc1C[NH2+][C@H]1CC(=O)N(C)C1
",-0.7234,0.784378113047,4.4065041863114685
"COc1ccc(O[C@@H](C)C(=O)N2CSC[C@@H]2C(=O)[O-])cc1
",0.1139,0.7885468836689999,3.330147851105017
"CNS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1
",2.5561,0.81638624332,1.6819688853998684
"O=c1n(CN2CCC[NH+](Cc3ccccc3)CC2)nc2ccccn12
",0.2443,0.7595450581190001,3.820288610630304
"CC1(C)C(=O)NCCN1Cc1cc[nH]c1
",0.7251,0.76348959249,3.0694001517709504
"CCN(CC)C(=O)CN(C)C(=O)c1cnn(C(C)C)c1C
",1.71282,0.808610450987,2.498041662390211
"CCc1ccc(C[NH+](C)CC(=O)NC[C@@H]2CCCO2)cc1
",0.5589,0.785632448112,3.7698361269670864
"O=C(Nc1ccccc1)c1cc(Cl)ccc1OCC(=O)N1CCCC1
",3.5935,0.865914318454,1.7546435438689514
"Cc1ccc2nc(N3C[C@@H](C)C[C@@H](C)C3)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1
",4.62902,0.448906721273,3.5811672492035083
"Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)nnn4C(C)C)C[C@@H]2C)c1
",2.67842,0.532105957434,3.104600202622244
"Cc1cc(C)c(NNC(=O)NC2CC[NH+](C)CC2)c(C)c1
",0.91506,0.6353420718899999,3.549484469238536
"NS(=O)(=O)CCNc1nc(-c2ccccc2)nc2ccccc12
",1.9972,0.750094797369,2.047320891854953
"CC(C)c1ccccc1NC(=O)C[C@H](C)[NH2+]Cc1cn2ccccc2n1
",2.9384,0.6811432987080001,3.47627310092356
"Cc1cc([C@H]([NH2+]C[C@@H](O)C(C)C)C(C)C)c(C)s1
",2.6423400000000004,0.816203656426,4.389028488991644
"COC[C@H](NC(=O)NCc1ccc(OC)c(O)c1)c1ccc(F)c(F)c1
",2.8659,0.698689414295,2.658130637306096
"Cn1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)c(C(C)(C)C)n1
",4.2381,0.7324714883140001,3.035377197436107
"O[C@H](CN[C@@H]1CCc2c(F)ccc(Br)c21)c1ccsc1
",3.9602,0.8394128257250001,3.4618334841125886
"CS(=O)(=O)CC1(CC(=O)N2CCSc3ccccc32)CC1
",2.3402,0.853459906681,2.8243303578326984
"COc1ccccc1N1CCN(C(=O)c2ccc(O)c(C)c2)CC1=O
",2.19822,0.93257947669,2.0517516757370817
"Cc1ccc([C@H](NC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C2CC2)cc1
",3.09322,0.65327275609,2.5338500437226354
"COCCCNc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1N
",2.8879,0.660919331629,3.8114187440596714
"COc1ccc([N+](=O)[O-])cc1C1=N/C(=C\c2ccccc2)C(=O)O1
",2.9479,0.369625523349,2.2426081433565344
"CCCCN(C)C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1
",2.9398,0.831202632218,2.355464641505618
"COC(OC)[C@H]([NH3+])CCc1cccs1
",0.9101,0.7292660623620001,3.8107162009901954
"C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)NCc1ccccc1OCCO
",3.3196,0.7154942236120001,3.1715915552860263
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)CC1
",4.6663,0.737414722907,1.90921396183802
"CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc1
",3.1803,0.811579107616,2.9949859018979623
"CC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccccn4)nnc3s2)cc1
",4.5981,0.496975737442,2.9651811757676345
"COc1ccccc1-c1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)no1
",4.391,0.785249666445,3.9620124793511984
"COc1c(C)cnc(CNC(=O)NCc2ccc(C(N)=O)o2)c1C
",1.39834,0.7461451551780001,2.5083432935005074
"C[C@H]1c2ccccc2O[C@H]1c1nc(-c2cnccn2)no1
",2.7638,0.71420947054,3.3390633726246537
"CC(C)[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCSc1cnccn1
",0.2194,0.746589770103,4.722368747566825
"CCc1nc(-c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)[nH+]c2)no1
",2.5366,0.618568296286,3.3452899086401486
"CCSCc1cccc(NC(=O)C[C@H](O)c2ccccc2)c1
",4.0019,0.7829671078720001,2.438547307226996
"CC(C)(C)[NH2+]CCc1cc(Cl)ccc1[N+](=O)[O-]
",2.1526,0.6660152994349999,3.253334274148248
"CCO[C@H](C)C(=O)Nc1cccn(Cc2ccccc2)c1=O
",2.2601,0.891837558844,2.416092929346812
"CCOc1ccccc1N1C(=O)N=C(O)/C(=C/c2cc(OC)c(OC)cc2OC)C1=O
",3.6178,0.656784711249,2.5828326839244014
"Cc1ccc(O[C@H](C)CNC(=O)Cc2csc(C)n2)cc1
",2.88614,0.885413965873,2.5164632493697816
"Cc1ccccc1OC[C@H](O)Cn1c2c([O-])n(C)c(=O)n(C)c-2nc1=S
",0.5765100000000001,0.667810531131,3.52245758746861
"CCc1ncc([C@H]2NC(=O)c3cccnc3N2)s1
",1.9546,0.870651075807,3.505671159633168
"Cc1ccc(F)cc1NC(=O)Cc1ccc(OC(F)F)cc1
",3.91672,0.878673000844,1.800147821247288
"Cc1ccc(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)cc1C
",2.95134,0.859518794095,2.652993969054039
"COc1ccc(NC(=O)N[C@@H](C)CCC(C)C)cc1C
",3.94982,0.799239973462,2.3266445073364377
"COc1cc(OC)cc(C(=O)Nc2ccc(C)c(F)c2)c1
",3.40362,0.919258103724,1.6956372543844258
"O=C(Nc1ccc(SC(F)F)cc1)C(=O)N1C[C@H]2CCCC[C@H]2C1
",3.5884,0.650058635942,3.1268651747783287
"C[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
",3.2656,0.8854359757160001,2.6557309948065684
"CCC[NH2+][C@@H]1[C@H]([S@@](=O)c2ccccc2)CCC1(C)C
",2.3248,0.883361602402,4.6394974656244825
"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1csc(CC(=O)Nc3ccccc3)n1)CC2
",1.5757,0.8465489739740001,4.760383684396
"CC1(C)C(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1(C)C
",2.1748,0.816198057421,2.6920615691501184
"CC[C@H](Nc1cncc(-n2ccnc2C)n1)c1ccc(F)cc1F
",3.81212,0.749445253045,3.1042713952713674
"Cc1ccccc1Cn1nc2ccccc2n1
",2.78802,0.664430559312,1.959382274148247
"Cc1ccc(-c2nc(CC(=O)OC[C@H]3CC3(Cl)Cl)cs2)o1
",3.99102,0.5854797264239999,3.1927464260995384
"Cc1noc(C)c1CCC(=O)NCc1cc(-c2ccco2)on1
",2.78844,0.7467924185729999,2.4787523603864208
"CC[NH+]1CCC(=NNC(=O)c2c[nH]c3ccccc23)CC1
",0.9523,0.733137450408,3.5325182736478062
"COc1ccc2c(c1)CN(C(=O)C=C1CN(C(=O)OC(C)(C)C)C1)CC2
",2.757,0.7588256424809999,2.5943376151408
"Cc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(F)c3)CC1)c1cccn1-2
",4.48182,0.651232191263,2.9851584788298844
"Cc1ccc(-n2nc(C(=O)[O-])c3c2CCC3)c(F)c1
",1.17202,0.8232851618170001,2.716771439896071
"CCC1(CC)Cc2cc(OC)c(OC)cc2C(CCl)=N1
",3.8466,0.748302136987,2.981859571615214
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)N[C@H]1CCC[C@@H]1C
",3.4769400000000004,0.8837528153540001,2.8401011476290083
"CC[NH2+][C@H](C)c1cnc([C@H]2CN(C(C)C)CCO2)nc1C
",1.21102,0.89722586817,4.3395730500440095
"CC[NH+]1CCC(CC[NH2+][C@@H](C)c2cnc(C)s2)CC1
",0.78082,0.807932502026,5.410018681110542
"O[C@H](Cc1sccc1Br)[C@H]1CSCCS1
",3.2626,0.905954675895,4.221926770240444
"C/C(=N\O)[C@H]1C[C@@H]2C=C[C@H]1C2
",2.0487,0.265582981535,4.826198190626199
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)Cc2c(F)cccc2F)C1
",1.3268,0.854359236743,4.363614744927113
"CN/C([O-])=C(\C#N)C(=O)c1cccc(-c2ccoc2)c1
",1.44418,0.395645280141,3.061907828358469
"COc1cccc(-c2nnc3ccc(OCCNC(=O)c4cc5ccccc5o4)nn23)c1
",3.3549,0.388321341605,2.44846092406533
"O=C(NC[C@H]1CCC[C@@H]1O)NC1CCCC1
",1.3892,0.687939399533,2.8593150287059914
"C[C@@H]1C[C@@H]1COC(=O)c1cccc(-c2noc(C3CC3)n2)c1
",3.4268,0.774908874962,2.9772453426298635
"CCNC(=O)[C@]1(Cc2cccc(-c3cccc(F)c3)c2)CCCN(C(=O)[C@H]2CCCO2)C1
",3.9591,0.717340419248,3.27182444959975
"COC(=O)c1cccc(NC(=O)NCC[NH+]2CCCCC2)c1
",0.6635,0.712603547963,3.2280772033406033
"O=C(CNC(=O)c1cccc(Br)c1)NC[C@H]1CCC[C@@H](O)C1
",1.8462,0.746270475796,2.78707735255542
"C[C@H]([NH2+]CCC[C@@H]1CCCC[C@@H]1O)c1ccccc1[N+](=O)[O-]
",2.5505,0.460456371649,4.092981856345574
"C[C@H]([NH2+][C@@H]1CCCS[C@H]1C)c1ccc(F)cc1
",2.7342,0.872756898218,4.406021762140812
"O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)N1CCCCC1
",3.7478,0.492999879023,2.516708210358731
"CSc1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccccc3n2C)n1
",3.22868,0.398319166473,3.174807975942672
"C[NH+](C)[C@@H]1CCCN([C@@H](C[NH3+])c2cncn2C2CC2)C1
",-0.8901,0.7700412748559999,5.009124345882398
"CC[NH+](CC(=O)Nc1c(C)cccc1C)CC(=O)N(C)OC
",0.16654000000000002,0.723891956248,3.792540900074825
"CC(C)(C)[NH2+]CC/C=C/C[C@@H]1Cc2ccccc21
",3.0246,0.598905515913,3.913143836277788
"COc1ccc(CNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5cccnc5)C(=O)[C@H]24)O3)cc1
",1.6886,0.746059556976,4.665405849617935
"COc1ccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c(OC)c1
",2.7914,0.913115906134,2.281054021688192
"Cc1nnc(Cn2cc(I)cc(C)c2=O)o1
",1.50104,0.790355743655,2.8439851886350453
"Cc1ccc(-c2ncccc2C(=O)[O-])c(Cl)c1
",2.07392,0.8187549482529999,2.4414783658012755
"CC(C)(C)[C@@H](CS)CN1CC[NH+](C(C)(C)C)CC1
",1.5775,0.748216782062,4.746586582017657
"Cc1cccc(CC(=O)NCCN2C(=O)CCCC2=O)c1
",1.19282,0.837911557084,1.9893385356864075
"Cc1ccc(C(=O)/C=C/Sc2nc(C)cc(C)n2)cc1
",3.89056,0.357505579693,2.389024311874953
"O=C([O-])c1cnc(-c2ccccc2Cl)nc1
",1.1605,0.7906484608869999,2.4555084753483314
"Cc1ccc(-n2cc(C)cn2)c(NCc2ncn(-c3ccccc3)n2)c1
",3.68194,0.583462714715,2.547174833593216
"Cc1ccsc1CN1C[C@H](C(C)C)[NH2+]C[C@@H]1C
",1.84862,0.877055485073,4.509972934529318
"Cn1nccc1/C=C/C(=O)N[C@H](CO)C(=O)[O-]
",-2.3397,0.592101670268,3.5964880474087435
"CC[C@H]([NH2+][C@H]1CCCS[C@@H]1C)C1CCCCC1
",3.1928,0.8049896826,4.722053571402978
"O=C(C[n+]1ccccc1)N/N=C\c1ccc(Br)s1
",1.9484,0.524175313728,2.7371973786546366
"C#CC[NH+]1CCC[C@H]1COC(=O)c1cnc2c(C)cccn2c1=O
",-0.15978,0.646421930648,4.491607256226293
"COc1cc(C(C)=O)ccc1OC(=O)[C@H](C)Oc1ccc(Br)cc1
",4.0332,0.406170683384,2.3733869238604264
"COc1ccc(Nc2nc3ccc(C)cc3s2)cc1OC
",4.36552,0.744150976047,1.8564113127398618
"CC(C)[C@H](CNC(=O)NC[C@H]1Cc2ccccc2O1)N1CC[NH+](C)CC1
",0.1442,0.693414892842,4.100602786019367
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O
",2.38254,0.784210872529,2.694391361476612
"CCCNC(=O)c1cccc(C(=O)N[C@H](C)c2cc3ccccc3o2)c1
",4.0636,0.678146921145,2.4042402526907125
"COc1cccc(N(Cc2cc(C)ccc2C)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1
",3.58704,0.7434925469589999,3.5434883861537627
"CC(C)(C)NNc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-]
",3.1216,0.560579270001,2.5665658217414973
"CC[NH+](CC(=O)Nc1c(C)cccc1C)C1CCCC1
",2.08934,0.8509813232100001,3.7206504597173904
"Cn1cccc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
",1.0081,0.657965448979,2.0639592702995437
"CCCc1cc(NC(=O)[C@H](C)CCC)n(C)n1
",2.7473,0.8222212089740001,2.840764970485667
"CN(C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1CCCc2c1cnn2C
",3.523,0.651036628732,3.096723537865232
"COCc1n[nH]c2c1[C@@H](c1cc(OC)ccc1OC)C(C#N)=C(N)O2
",1.79148,0.856829914938,3.368764197205892
"CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nncn1C(C)(C)C
",2.8757,0.754564272667,2.5401386985644194
"Cc1ccc(C)c(N2CCN(C(=O)CCCc3nnc4c(=O)n(-c5cccc(F)c5)ccn34)CC2)c1
",3.30764,0.4090527775460001,2.6288159593512765
"C=CCOc1ccc(C[NH+]2CC[C@@H]([NH+]3CCCC3)C2)cc1OC
",0.0959,0.7165900408399999,5.157900086627006
"CCOc1cccc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
",4.0458,0.754526162319,1.9129261048482764
"CS(=O)(=O)[N-]c1ccc(N[C@@H]2CC[NH2+]C2)cc1
",0.399,0.834980212098,5.014510037375301
"COc1ccc(N(Cc2ccccc2)Cc2cc(=O)n3nccc3[nH]2)cc1
",3.238,0.564285230439,2.5671300514193245
"CCC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2cccc(OC)c2)cc1
",4.3580000000000005,0.6426148613139999,1.9190021600472773
"Cc1cc(C)cc([C@H](C)NC(=O)N[C@H](C)c2ccccc2C)c1
",4.73326,0.8043983779170001,2.69546151027798
"C[NH2+][C@@H]1[C@@H]([S@@](=O)C2CCCC2)CCC1(C)C
",1.4281,0.8086140535420001,5.028135386417818
"CCc1ccc2c(CNc3ccccc3C(C)=O)cc(=O)oc2c1
",4.1701,0.543765991619,2.1068954736732763
"COc1ccc(C(=O)NCCc2cc(Br)ccc2F)nn1
",2.3593,0.896296903029,2.196415980275715
"Cn1c(N)nnc1SCC(=O)N[C@@H]1CCOc2ccccc21
",1.1294,0.83094219233,2.8088813731610607
"CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3
",3.7385,0.6501386861039999,2.6470602586944314
"Cc1csc(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)n1
",2.94812,0.8264755678560001,3.0271066875929016
"CC(=O)NCCCSc1nc(C)nc2sc(C)c(C)c12
",3.23486,0.514973819132,2.4506959352515767
"CC1(C)[C@@H](C(=O)Nc2ccc(Cl)c(Br)c2)[C@H]1C(=O)[O-]
",2.0631,0.915541128238,3.4884949885209737
"Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)Cc3ccccn3)C2)n1
",4.46362,0.604372248324,2.8743654325700163
"CCOC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2Cl)cc1
",4.38908,0.425081003575,2.018917419374634
"CCC[C@H](C[NH3+])[C@H](O)c1cc(OC)c(OC)cc1Br
",2.1579,0.806289321242,3.6726620835435977
"C[C@@](O)(CNC(=O)NCc1ccccc1)c1ccccc1
",2.3935,0.789553601972,2.2904905375053755
"Cc1nn(-c2ccc(F)cc2F)c2c1[C@@H](C(=O)c1ccc3c(c1)OCO3)CC(=O)N2
",3.49632,0.65251770076,3.2619979181371868
"CC[NH2+][C@@H](c1ccc(OCC)cc1)c1ccc(F)cn1
",2.2921,0.8797607783210001,3.438722510035493
"C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1ccc([N+](=O)[O-])cc1Cl
",2.9447,0.6423997063019999,4.065476700630711
"O=C(COc1nc2c3c4c(sc3ncn2n1)CCC4)N1CCOCC1
",1.0653,0.7050154146400001,2.7224603837857906
"CCC1(CC)CCN(c2cc[nH+]c(C[NH2+]C)c2)C1
",1.2104,0.846190471774,4.63629777893309
"CC[C@@H](C)c1cc(C)c[nH+]c1N
",1.90482,0.718378155886,4.342342709250273
"CCSCC[C@@H](C)NC(=O)N[C@H]1CCN(c2ccccc2F)C1=O
",2.7619,0.737052817364,3.1999132094916405
"Nc1nc(C2CC2)cn2ccnc12
",1.1889,0.7147549207580001,2.8473520161210932
"CNC(=O)NC(=O)CCN1CCc2ccc(Cl)cc2C1
",1.5438,0.897421630352,2.1601844767101195
"C[C@](O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2
",2.1143,0.911206188206,2.792413614428451
"CCC[NH2+][C@H](c1ccco1)[C@@H]1CSCCO1
",1.4261,0.857375821748,4.797683960606653
"COc1cccc(CC(=O)N(C)[C@H]2CCCc3ccccc32)c1
",3.7737,0.834564424796,2.4498428438931916
"COc1cc(CNC(=O)C2[C@H]3CCCC[C@@H]23)cc(OC)c1O
",2.4618,0.8761522015009999,3.118011633020512
"CSc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)c1
",4.01694,0.813832273501,2.5190811202828147
"Cc1cccc2[nH]c(C[NH2+][C@@H](c3ccc4c(c3)CCO4)C(C)C)nc12
",3.2669200000000003,0.738792012735,3.702013922480616
"O=c1c2ccccc2nc(SCC[NH+]2CCOCC2)n1C1CCCCC1
",1.9089,0.6454686666839999,3.358686032920204
"Cc1nc([C@@H]2CCCN2C(=O)c2cnccn2)nc2c1CCC(=O)N2Cc1cccc(F)c1
",3.17082,0.60264686502,3.2212569908114057
"Cc1ccc(N2C(=O)C[C@@H](Sc3ncccn3)C2=O)cc1
",2.20922,0.643847877437,2.697068999043836
"Cc1ccc2oc(-c3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3O)nc2c1
",4.66932,0.284211606046,2.2061183924405494
"O=C(Nn1cnnc1)c1sc2cccc(F)c2c1Cl
",2.6692,0.787621733383,2.8130438153193893
"C[C@H](O)CC(C)(C)CNC(=O)N1CC=C(c2ccccc2Cl)CC1
",3.9358,0.816226645332,3.0828932175667205
"C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1C1CCCCC1
",1.5408,0.714638759932,3.1242131813956107
"COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(Br)c(C)c1)CC2
",3.52172,0.7337172111220001,2.14810006560808
"COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCO3)C[C@@H]1C
",1.5026,0.78178051905,3.0356443668627837
"CC[NH+](Cc1ccncc1)[C@H]1CCCN(C(=O)C2CCC(O)CC2)C1
",1.0285,0.848786208028,4.093346050403868
"Cc1ccc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1
",4.24546,0.644156179771,2.4523881600706066
"COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc5c(c4)OCO5)c(C)n3n2)c1
",3.72534,0.418514562735,2.5652360627893263
"CC1(C)CO[C@@H](c2ccccc2Cl)CN1CC(=O)Nc1ccccc1[N+](=O)[O-]
",4.0388,0.579441326468,3.0000816214991812
"Cc1ccc(C)c(C(=O)C2=C([O-])C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2)c1
",3.27924,0.609118349388,3.0356051579561925
"CN(CCOCC1CC1)C(=O)c1ccc(Cl)o1
",2.4316,0.7352842576340001,2.4934073347047128
"CCn1ccnc1C[NH2+]CC1(CO)CC1
",-0.2611,0.7026422112299999,3.898966085836883
"N#Cc1cccc(CS(=O)(=O)NCCNC(=O)c2cccnc2)c1
",0.8026800000000001,0.7334500327760001,2.2125070121348145
"CCOC(=O)CN(CC(F)(F)F)C(=O)[C@H]1CCO[C@H]1C
",1.3654,0.726918632435,3.523119100184701
"CC[C@H]([NH3+])[C@@H]1CCOC(C)(C)C1
",1.2121,0.67573790148,4.412933010250447
"Cc1nc(CN(C)c2nc(Br)cn3ccnc23)cs1
",2.89312,0.730758740235,2.9919438153193902
"CCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
",2.63484,0.871371947091,1.9302013354585483
"CCCC(=O)N[C@@H](c1ccccc1OC)c1ccc2cccnc2c1O
",3.9547,0.68175322449,2.63981572046618
"COc1ccc(O)c([C@@H](C)NC(=O)Nc2cc(-c3nnco3)ccc2C)c1
",3.64192,0.617542781775,2.8144185064415908
"CCCn1c([O-])c(C(=O)c2ccccc2[N+](=O)[O-])c(C)c(C#N)c1=O
",1.6512,0.465938804065,2.8564608802638998
"CC(C)(C)Oc1ccc(C(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)cc1
",2.3948,0.909488709408,3.7209985107796415
"COc1c([C@H]2CCCN2C(=O)c2sc(C)nc2C)c(C)nn1C
",2.78776,0.860602431279,3.148049437299786
"Cc1noc(C)c1C[C@@H](C)C(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1
",4.40944,0.674184520279,3.0037562011664605
"CC(C)[C@H](C)NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
",4.4695,0.7951022342890001,2.914388062128665
"O=S(=O)(NC1CC1)c1cccc(S(=O)(=O)N[C@H]2CC=CCC2)c1
",1.5143,0.7631458148129999,2.869380584277808
"C[NH+](C)C(C)(C)CNC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F
",1.4632,0.768745042278,3.033268784138902
"C[C@@H](NC(=O)c1ccccc1N(C)C(=O)c1ccco1)[C@@H]1CCCO1
",2.8535,0.9001856899770001,3.085367989732145
"O=C(CSCc1cccc(Br)c1)Nc1ccccc1Br
",5.0835,0.7084415557260001,1.8818996010594533
"Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)c1
",4.49704,0.42749415471,3.1608074119887584
"COCCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc2c(c1)OCCO2
",0.7727,0.747846839885,2.7384825073547323
"C[C@@H](Cc1ccsc1)[NH2+]C[C@@H]1COc2ccccc21
",2.4187,0.890074008248,4.042534691817677
"CCN(CC)C(=O)[C@@H](C)NS(=O)(=O)c1cccc(Br)c1
",1.9843,0.845097845549,2.5697999983862694
"CCc1nn(C)c2c1nc(CCl)n2Cc1ccc(C)s1
",3.4892199999999995,0.676304238325,2.998732278907921
"COc1ccc(C)cc1NC(=O)C(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.17142,0.814101674684,2.9402604791062887
"O=C(NC[C@H](O)c1ccco1)c1ccc(OC(F)F)cc1
",2.3444,0.8591381715690001,2.553179025119457
"CCOC(=O)C1=C(C)N=C(SC)[N-][C@H]1c1ccc([N+](=O)[O-])cc1
",3.5793,0.464471781559,3.7474428438931917
"CS(=O)(=O)NCCNC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",1.1712,0.5943805855600001,2.4858870257210874
"COc1ccc(C[NH2+]C[C@@H](O)c2ccc(OC)cc2)cc1
",1.5008,0.819452440945,3.1110597682746057
"COc1cccc(OC)c1C(=O)/N=c1/[nH]c2ccc(Cl)cc2s1
",3.6411,0.764942031024,2.581142376524129
"CC[C@@H]([NH3+])C[NH2+]CC1C(C)(C)C1(C)C
",0.2525,0.65448136148,5.36743948078732
"CCN(CC)C(=O)c1cnn2ccc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4C)CC3)cc12
",4.346419999999998,0.495060880971,2.701317634026882
"CO[C@H](C)[C@H](O)c1cc(F)ccc1C
",2.20242,0.808710464268,3.004858040252003
"Clc1ccc2nc(C[NH2+]Cc3cc[nH]c3)cn2c1
",1.5794,0.7427428686149999,3.766990752552148
"C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)CCO1
",0.8483,0.825129188982,3.475278134261207
"Cc1nc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)cs1
",2.81292,0.8529767780699999,2.490437498688141
"O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1cc2c(s1)-c1ccccc1CC2
",2.8531,0.817431822586,3.5285213664334263
"C[C@H]1C[C@@](C[NH3+])(N(C)Cc2ccc(Cl)s2)CS1
",2.3394,0.924107570979,4.581787337147978
"CC(C)[C@H](CCO)NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.0484,0.690720057631,3.624767069963194
"Cc1ccc(C[NH2+]Cc2c(C)nn(Cc3ccccc3)c2C)cc1[N+](=O)[O-]
",3.02846,0.510651340299,2.929881224995915
"CC(C)N(Cc1cnn(C)c1)C(=O)C[C@H]1OCCc2ccccc21
",2.8612,0.841897787959,3.0123756939139033
"CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccccc2Br)cc1
",4.47,0.658511345539,2.3161054776645638
"Cc1cc(S(=O)(=O)N2CCN(c3nnc(C)s3)CC2)c(C)s1
",2.03576,0.843861918715,2.4798577834162643
"CCS[C@@H]1CC[C@@H](NC(=O)N(C)[C@@H]2CCN(c3ccccc3)C2=O)C1
",3.1075,0.865500562012,3.61103527617354
"CC(=O)Nc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)cc1
",4.1945,0.6525236639859999,1.7126524861427301
"COCCNC(=O)c1cccc2c1N[C@@H](c1c3ccccc3cc3ccccc13)[C@@H]1CC=C[C@H]21
",6.1957,0.216721900683,3.4751200034925027
"CC(C)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2
",4.1136,0.560436600531,3.5435970522696434
"COc1cc(CN2CC[NH+](Cc3noc(C)n3)CC2)c([N+](=O)[O-])cc1OC
",0.20412,0.55126530416,3.5361204962509767
"CCCc1cc(C(=O)NOCC)sc1C
",2.6903200000000003,0.7820008605390001,2.5071537567026034
"CCc1nn(C)cc1NC(=O)N(Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1
",3.8954,0.837521440073,3.556730833012564
"NC(=O)c1ccn(-c2ccccc2NC(=O)c2cccc(F)c2)n1
",2.3626,0.7723696115629999,2.018567193130289
"COc1cc(CC[NH2+][C@H](C)c2cccnc2)ccc1F
",2.0964,0.8801110783399999,3.4141492306832664
"COc1ccccc1S[C@@H](C)C(=O)c1ccc(C)c(C)c1
",4.67554,0.566150923186,2.3464265322003346
"CCCn1c(SCc2cc(=O)n3c(C)cccc3n2)n[nH]c1=O
",1.59002,0.7241152196709999,2.5978046250448408
"CC(=O)c1ccccc1NC(=O)c1cc(C#N)cn1C
",2.35168,0.8680704721879999,2.220225445741088
"Cn1cc(NC(=O)c2ccsc2)cc(Br)c1=O
",2.4616,0.925249442623,2.431470837159704
"O=C(NCC(F)(F)F)[C@H]1CCC[NH+](CN2C(=O)[C@H]3CCC[C@H]32)C1
",-0.0718,0.728725807182,4.809773240516013
"CCc1ccc(-c2noc(CNc3cc(C(=O)NC)ccc3Cl)n2)cc1
",3.9241,0.663915229226,2.108515975950148
"CC(C)(C)c1ccc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)cc1
",4.502680000000002,0.742018443982,2.3937734339788417
"Cc1cc(Oc2ncccn2)ccc1NC(=O)NNc1ccccc1
",3.72592,0.600852859213,2.1675722056181588
"CC(C)c1cccc(NC(=O)C(=O)NCc2cccnc2-n2cncn2)c1
",2.0406,0.6779054929539999,2.3344290587411187
"CC1=C([C@@H](c2ccc(Cl)cc2)C(C#N)C#N)[C@@H](O)N=N1
",3.14516,0.912078511844,4.040097672555723
"Cc1nnc(NC(=O)N2CCC[C@H]2CN2C[C@@H](C)O[C@H](C)C2)s1
",1.95202,0.916446212306,3.4722297017948005
"CC1(C)CC(Nc2nccnc2C#N)CC(C)(C)[NH2+]1
",1.04318,0.84405276651,3.8252592985541027
"C[C@H](O)C(=O)OCc1ccccc1
",1.1106,0.717868549225,2.089404359389724
"COc1ccc(CNC(=O)c2ccccc2F)c(OC)c1
",2.7729,0.915086151748,1.643689252765938
"Cc1noc(C)c1[C@@H]1CCCN1C(=O)CN1CCNC1=O
",0.98014,0.91334857278,3.1585938882224536
"O=[N+]([O-])c1cccc(Nc2ccnc3cc(Br)ccc23)c1
",4.6491,0.53014381759,2.051999774278322
"N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cc(Cl)cc(Cl)c2)c1=O
",4.6059800000000015,0.6008405486199999,2.539627625039687
"CC(C)COC(=O)N1CCCC[C@H]1[C@@H]1CCCC[C@@H]1O
",3.1846,0.8525257510959999,3.2630691899774082
"Cc1ccsc1C(=O)OCC(=O)NC(C)C
",1.73792,0.823042084046,2.0249237884073654
"COc1ccc(/C=N/NC(=O)CSCc2ccc(Br)cc2)cc1
",3.8412,0.556516006355,1.9812034093374693
"COc1ccc(/C=C2\C[NH+](C)CC3=C2OC(N)=C(C#N)[C@H]3c2ccc(OC)cc2)cc1
",2.37748,0.80036015008,3.9807911751722793
"CS/C(=N\c1ccc(Cl)cc1)N(C)C
",3.2521,0.533038180559,2.5851206666637983
"Cc1cc(OCC(=O)NCCCNC(=O)c2cccs2)ccc1Cl
",3.02502,0.697830966576,2.000862441999068
"C=CCNC(=O)NC(=O)CN1C[C@@H](C)C[C@@H]([NH3+])C1
",-1.0495,0.588900851396,3.9015355934373503
"Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CCCC(=O)N1Cc2ccccc2C1
",3.52192,0.7387083937190001,3.734821496104831
"CC1(C)CCC[C@H](S(=O)(=O)c2cccs2)[C@H]1[NH3+]
",1.711,0.8991677800329999,4.06274818536544
"CCOC(=O)C[C@H](C)CNC(=O)N1C[C@H](C)[C@@H]1c1ccccc1
",2.9783,0.8122957107369999,3.355731491735627
"Cc1ccc(CN(C)C(=O)N[C@H](C)COCC(C)C)s1
",3.25902,0.825512727657,2.9142675842595143
"CCOc1ccc(CC(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
",2.4328,0.530086463606,2.3519312778186907
"Cc1ccc(C(=O)NCCn2c(C(F)(F)F)nc3cccnc32)cc1C
",3.49694,0.7555056294939999,2.268231412540583
"NC(=O)c1ccc(CSc2nncs2)c(N)c1
",1.5115,0.6519774303600001,2.5041521587636333
"CC(=O)c1ccc(O)c(C(=O)[O-])c1
",-0.0417,0.664962766962,2.532329342769007
"COc1ccc(OCC[C@H](C[NH3+])c2ccc(Br)cc2)cc1
",3.2523,0.818934988818,2.833271306736144
"COC(=O)N(C)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
",3.9875,0.8447598555399999,2.0759281707823423
"Cc1csc(C[C@H](C[NH2+]C(C)C)Cc2ccccc2F)n1
",2.96382,0.829081891919,3.6443991033463132
"Cc1ccc(Cl)cc1N(C)C(=O)c1nn(C)c2c1COc1ccccc1-2
",4.21792,0.653865572948,2.5198596264499624
"CC[C@](C)([NH3+])C[NH+](C)C1CCC(C)(C)CC1
",0.8805,0.7269976680429999,5.377233948916214
"CCc1nn(C)c2c1[nH]c(=S)n2C[C@@H](C)[NH+]1CCCCC1
",1.45209,0.848241775906,4.7750642923945525
"C[C@@H](CC1CCCC1)C(=O)N[C@H]1C[C@H]1C
",2.7274,0.7538180078710001,3.257245827246762
"C[C@@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",2.42848,0.839212446247,3.3780632527699765
"O=C(NC1CC1)c1ccc2c(c1)C(=O)CCCO2
",1.9341,0.8708310426520001,2.0260507201095628
"CCOC(=O)[C@@]1([NH2+]C)CCC[C@H](OC[C@@H]2CCCCO2)C1
",1.0098,0.7542255681990001,4.329943608424733
"O=C([O-])c1nn(-c2ccc(Br)cc2)c(=O)c2ccccc12
",1.5117,0.713094461579,2.3305828642392097
"CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O
",4.1462,0.373366361014,2.4343448740790468
"Cc1noc(C)c1CC(=O)N[C@@H]1CCCN(c2cc(N(C)C)ncn2)C1
",1.47514,0.874442365552,3.0484505793503534
"O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cnccn1
",3.2722,0.597399246198,2.001249922083192
"CC1=C(CC[NH+](C)[C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)[C@H](C)N=N1
",0.7303,0.744124980103,6.265574811708984
"CC[C@@H](NC(=O)C(=O)Nc1cccc(Cl)c1N(C)C)c1ccc(OC)cc1
",3.6206,0.721078371146,2.6509117770401254
"C[C@H](CO)[C@@H](C)NC(=O)C(=O)Nc1cccnc1Br
",0.9157,0.5738807824459999,3.335255748701968
"C[C@H](Sc1ccccc1F)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
",5.7055,0.446384166582,3.028388922480616
"CSC[C@H]1CCC[NH+]1Cc1cc(O)ccc1Br
",2.065,0.892465215475,4.808758511452396
"CCSCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1
",2.8633,0.637010577717,3.2613954066819524
"CC(C)C[C@@H]([NH3+])C(=O)NCC1CCC(C(=O)[O-])CC1
",-0.6845,0.697816690907,3.8511456796022463
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CC=CCC1
",3.5999,0.7593380411849999,3.3308824571282667
"COC[C@@H](N[C@@H](C)c1ccccc1C)c1ccccc1
",4.03332,0.8236471247149999,2.6488577756105656
"Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)N(C)C)cc1
",0.8864200000000001,0.860905272885,2.159165049003599
"CNC(=O)c1c(C)nc(N)nc1-c1ccc(OC(C)C)cc1
",2.18102,0.905722655225,2.20769104949445
"CC[NH2+][C@H](c1cccc(C)c1C)[C@@H]1CSCCS1
",2.77644,0.908846867453,4.4700484755132575
"COCCC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C)c(C)c1
",3.01924,0.908336796647,2.7927146079410523
"CN(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1
",3.1029,0.7461988582119999,3.2003776531968557
"COc1ccc([C@@H]([NH2+]Cc2ccc(N(C)C)cc2)C(C)C)cc1
",3.2219,0.837032917751,3.2850702477393465
"C#CCN(CC(=O)[O-])C(=O)N(CCC)CC1CC1
",-0.0865,0.612291487789,3.3508240798380693
"CS(=O)(=O)c1ccccc1-n1cc(NC(=O)[C@@H]2CC=CCC2)cn1
",2.5706,0.86175042406,2.951248997081322
"CC(C)N(Cc1ccccc1)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",4.5071,0.738027081136,2.2388872923993532
"COCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1)C1CC1
",3.513,0.704361599493,2.9064880255138625
"Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O
",3.88842,0.687324146207,2.4776477293631523
"CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2Cc2cccnc2)cc1
",2.7899,0.572071303624,3.195691130806871
"O=S(=O)(Cc1noc(-c2ccccc2Cl)n1)C1CCCCC1
",3.6375,0.8269588428039999,2.443457423120824
"C[NH2+][C@H](C)c1ccc(Sc2ccccc2[N+](=O)[O-])cc1
",3.0002,0.672631682278,3.3023655696075
"CCc1nn(C)cc1CNC(=O)c1cccc(-n2ccnc2SC)c1
",2.8201,0.686129685688,2.5480492860141286
"COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3nc(C)ccc3c2=O)cc1
",3.19362,0.4140053451,2.3530784269965483
"C[C@@H]([NH2+]C[C@@H](O)c1ccncc1)C1CCCC1
",1.2571,0.816384329579,4.012178272048944
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC[C@@H]1c1ccco1
",4.6120199999999985,0.723746163636,2.897649354514336
"O=S(=O)(NC[C@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)N2
",5.2772,0.5529197384160001,3.736917659476471
"C[C@@H]1Cc2ccccc2N1CC(=O)Nc1ccc(Cl)cc1F
",3.8688,0.901543859141,2.4117045918778266
"COc1ccc(Br)cc1/C=C/C(=O)NC[C@@H]1CCCO1
",2.7661,0.834087115968,2.6043022671205134
"Cc1ccc(-n2nc(C)c(/C=N/NC(=O)CCc3ccc4c(c3)OCO4)c2C)c(C)c1
",3.917580000000001,0.4700237101250001,2.4680175147912085
"CCCS(=O)(=O)CC(=O)NCc1ccc(N2CCCC2=O)cc1
",1.2544,0.820527387573,2.197370061435373
"CC1CCN(C(=O)C[NH+]2C[C@@H](C)CC[C@@H]2C)CC1
",0.9482,0.7898865747,4.511158183215247
"CN(C(=O)CCCCO)C1CCC(C)(C)CC1
",2.5762,0.7497772280670001,2.42863781929875
"O=C([C@H]1COc2ccc(F)cc2C1)N1CCC[C@@H]1c1ccc(F)cc1
",3.8796,0.8013348578149999,2.893434511942328
"C[C@H]1CCC[C@H]1[NH2+]Cc1cn(-c2ccccc2)nc1-c1ccncc1
",3.1863,0.7679878570149999,3.747217464125281
"Cc1nn(CCS(C)(=O)=O)c(C)c1[C@H](C)[NH2+]C1C[C@@H](C)O[C@H](C)C1
",1.12494,0.8373695552339999,4.544162503521044
"C[C@@H]([NH2+][C@H]1CCCc2ccccc21)c1cc(F)cc(F)c1
",3.6668,0.8634177807760001,3.7631461269670874
"NC(=O)[C@H]1CCC[NH+](Cc2ccccc2C2=NC(=O)CC(C3CCCC3)=N2)C1
",1.2749,0.813748844051,4.5335275725651005
"C/C(=C/C(=O)OCc1nnc(-c2cccc(C)c2)o1)c1ccc(F)cc1
",4.33082,0.483941042643,2.2723346869688577
"Cc1cc(C)n(-c2cccc(NC(=O)NCc3cccc(OCC(F)(F)F)c3)c2)n1
",4.75194,0.580203539303,2.2492729338370907
"Nc1c(C(=O)Nc2ccccc2OC(F)F)sc2ncccc12
",3.7322,0.739641308273,2.20021764279632
"NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)cc1
",0.0202,0.723807228478,2.7502397615023195
"CCn1nc(C)c(C[NH+]2C[C@@H](C)CC[C@@H]2C)c1C
",1.72314,0.873611994139,4.714819056056691
"Cc1ccc(-c2cn(C[C@H]3CCCN(S(C)(=O)=O)C3)nn2)cc1
",1.92512,0.861627486337,2.7469884060233696
"CCC(CC)C(=O)N1CCC(NS(=O)(=O)N2CCCCC2)CC1
",1.7339,0.803064531723,2.3930508306661427
"COC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
",3.80778,0.658759626868,2.471335571734265
"CS(=O)(=O)c1ccc(-c2noc(-c3ccn[nH]3)n2)cc1
",1.5302,0.791845018064,2.332108507942044
"CCCN(C(=O)CCC(F)(F)F)[C@@H]1CCc2ccccc2C1
",4.125,0.769914617347,2.8009212578665204
"Cc1csc(N(C(=O)c2ccc(-n3cccn3)cc2)c2ccccc2)n1
",4.61572,0.510064477573,2.282797100799693
"CCN(CCC#N)C(=O)C[NH+]1CCC[C@@H]1c1cccc(N(C)C)c1
",1.23458,0.828416269078,4.3819283644859
"Cc1nn(-c2ccc(C(=O)NC3CCCCCC3)cn2)c(C)c1C
",3.64516,0.8529450582379999,2.1966735279719174
"COc1cccc([C@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]2c2csnn2)c1
",3.8483,0.645425274583,3.3176419742745042
"CCn1nc(C)c(NC(=O)N2C[C@H](c3ccc(F)cc3)O[C@H](C)C2)c1C
",3.65284,0.8847140655299999,3.134622380613963
"C[NH+](C)[C@@H](CNc1ncnc2cc(Cl)ccc12)Cc1ccccc1
",2.4509,0.723121772982,3.3503699886217517
"O=C(COc1cccc(Br)c1)NCCc1ccccc1
",3.1868,0.868254117889,1.5924868829245948
"C[C@@H]1C[C@@H](NC[C@@H](C)[S@](C)=O)CC[NH+]1Cc1ccccc1
",0.979,0.8329949746940001,5.015756303492704
"COc1ccccc1/C=N/n1c(-c2ccco2)nc2ccccc2c1=O
",3.5473,0.517904470185,2.275642647358397
"O=[N+]([O-])c1ccc(/C=N\[C@H]2CCCC3=c4cc(Br)ccc4=[NH+][C@@H]32)cc1
",1.262,0.485478535065,4.273555665788483
"COCC[NH2+][C@H](C)c1ccc(O)c(F)c1
",0.8021,0.723756048044,3.8987810302486032
"CC(C)c1nn(C)cc1CN1C[C@H](c2ccccc2Cl)OC[C@H]1C
",4.1589,0.7993385996789999,3.4300631520863587
"COc1ccc([C@H]2CCCN2C(=O)C[C@@H]2CCCO2)cc1
",2.9278,0.8476406343100001,2.73053307526469
"COC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(N(C)C)nc1
",1.8921,0.8115986639399999,2.742745978238883
"CC1(C)C[C@@H]([C@H](CCNC(=O)c2cccs2)c2ccccc2)CCO1
",4.857,0.766962999357,3.1523210504038666
"CCC1=NN(C(=O)c2cccc(OC)c2)[C@](O)(c2ccc(Br)cc2)C1
",3.9149,0.814155030106,2.90591496643666
"COc1ccc(CNC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
",1.3699,0.353920739794,2.077795559010552
"Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1
",2.61006,0.769209023571,2.310520556432614
"CC(C)C(=O)N1CCC(NC(=O)c2ccccc2OC(F)F)CC1
",2.6648,0.8930200577580001,2.09171252426974
"Cc1ncc([C@@H](C)[NH2+][C@@H](CO)c2cc(F)c(F)c(F)c2)c(C)n1
",1.86874,0.8300303610199999,4.202254314248203
"C=CCNC(=O)c1cccc2c1N[C@@H](c1ccc(OCC)cc1)[C@@H]1CC=C[C@@H]21
",4.8276,0.681216955939,3.4298700967577904
"C[NH2+][C@H](CC(F)(F)F)c1ccc(Br)o1
",2.2288,0.901029990646,4.365954550582391
"C[C@H]([NH2+][C@H](C)c1cccc(F)c1)c1ccccc1
",3.2113,0.837270154036,3.4437688375042086
"C=CCN1C(=O)/C(=C/c2ccc(I)o2)C(=O)NC1=S
",1.6969,0.28387481906999995,2.9151995352404936
"Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O
",3.24562,0.537318516328,2.7592328444291145
"COCC(=O)N1CCCc2ccc(NC(=O)C3(c4cccs4)CC3)cc21
",3.344,0.8618946701890001,2.542480632914802
"CCC1(C(=O)N2CC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)CCC1
",3.6604,0.816152894975,3.075561049734552
"CC[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1cc(Cl)ccc1F
",0.2109,0.762358902853,4.229202493014832
"CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@@H](c2ccc(C(F)(F)F)cc2)C1
",2.4058,0.814279816154,3.3465841622919785
"CCc1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4cc(C)ccn4c3=O)n2C)c1
",3.32384,0.415979283843,2.5838871992442747
"CC1(C)C[C@@H](NCc2ccc(NC(N)=O)cc2)C[NH+]1Cc1ccccc1
",1.9028,0.644450942446,3.753142910759493
"[NH2+]=C1NC[C@H](C2CCOCC2)N1c1ccc(Cl)c(Br)c1
",1.4224,0.84826024685,3.8356893116549267
"COC(=O)C1=C(C)C(C(=O)COc2ccc(F)c(F)c2)=N[C@H]1C
",2.2453,0.7815198740549999,3.2030698910395943
"CCN(Cc1ccccc1)C(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
",3.367,0.8557477207240001,3.888820288125455
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NC2CCCC2)cc1
",2.54482,0.927024963173,2.4850242303039174
"C[NH+]1CCN(c2nsnc2Cl)CC1
",-0.4738,0.720414805191,4.589142036911112
"Cc1c(Cl)ccc2sc(N(Cc3cccnc3)C(=O)c3cnc4ccccc4n3)nc12
",5.44332,0.3566935526,2.4917713959100904
"COc1cc(CN2CCN(C(=O)C[NH+](C)C(C)C)CC2)cc(OC)c1
",0.2711,0.785176509286,3.3160907619455
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CCC2CCCCC2)C3)cc1
",5.1741199999999985,0.567955512997,2.6810754313395897
"CN1CCc2ccc(NC(=O)C[C@@H](O)c3cccc(F)c3)cc2C1=O
",2.516,0.89569926895,2.6810890323707266
"Cc1ccccc1COc1ccc2c(=O)c(Cl)coc2c1
",4.3338199999999985,0.692179990115,2.122202081970631
"COC(=O)CCN(C)C(=O)c1cnc([C@H]2CCCO2)s1
",1.6297,0.779438643445,3.151308976200906
"Cc1n[nH]c(C(=O)Nc2ccccc2N2CCCC2)n1
",1.96562,0.8995782106319999,2.3753579704577508
"COc1ccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)cc1O
",3.4622,0.653126063141,2.0018530837102984
"CC(C)Cc1ccc([C@@H]2OCC[C@H]2C[NH3+])cc1
",2.2046,0.8541393176100001,3.5777546652985497
"O=C(Nc1ccc(F)cc1OC(F)F)c1c(O)cc(F)cc1F
",3.6632,0.81719866799,2.3030663238423195
"C[NH+](CC(=O)NCC1CCC1)Cc1ccc(C(F)(F)F)cc1
",1.6364,0.8289771380550001,3.5580302742599628
"O=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](c2ccccc2Cl)C1
",3.0660000000000003,0.706075729956,2.530519021921481
"COc1ccc(C(=O)c2coc3ccccc3c2=O)cc1
",3.0326,0.684227951861,1.8749397742783227
"CC(=O)N1CCC(CCC(=O)N2CCCCC[C@@H]2c2cccc(C)c2)CC1
",4.47742,0.750004601404,2.6257271346554827
"Cc1csc([C@@H](C)NC(=O)C(=O)Nc2cccc(Cl)c2)n1
",2.92082,0.84569443023,2.6000665852507328
"COC(=O)C(C)(C)Cn1cc(C)cn1
",1.3907200000000002,0.69333974856,2.6186144734260264
"O=C([O-])[C@H]1CCCN(C(=O)c2cc(Br)ccc2Cl)C1
",1.7046,0.826054930786,2.8454910676983136
"CCC1(CC)CC[NH+](CCSc2ccccc2)C1
",2.8737,0.768230578091,4.109919976201214
"COc1ccc(CNC(=O)NCc2ccnn2C)cc1OC(F)F
",2.0295,0.812360442114,2.309611219604255
"O=C1N=C2C(c3ccccn3)=NS[C@H]2C(=O)N1CCc1cccs1
",2.6085,0.7870984163279999,3.7173163144698167
"Cc1ccc([C@@H](C)NC(=O)Nc2cncc(C)c2)cc1
",3.58114,0.872398314666,2.3507911190580497
"CCOC(=O)C[C@H](C)Nc1ccc2nnc(-c3ccccc3F)n2n1
",2.684,0.6902832945749999,2.8626929853191854
"CC(C)c1nc([C@H]2CCC[NH+]2CCn2cc(C#N)cn2)no1
",0.68118,0.893159356633,4.861565973611784
"C[C@H]1CN(CCCNC(=O)N2CCc3ccc(Cl)cc3C2)C[C@@H](C)O1
",2.907,0.827284829222,3.0441279030582558
"CCCNc1nc(-c2cscc2C)nc2c(C)cccc12
",4.79704,0.7185293434479999,2.5341551588937072
"O=C(Cc1cccs1)Nc1cccc(C[NH+]2CCCC2)c1
",2.108,0.874615640895,3.3104595013254703
"O=C1N[C@@H](/C=C/c2ccco2)N2CCOC[C@H]12
",0.4495,0.823761112035,3.968441549913935
"CCc1nn(C)c(OC)c1CNC(=O)C1C2CC3CC(C2)CC1C3
",2.6796,0.898663605221,3.9350043937041437
"C[C@H](NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1CC(=O)c1ccccc1
",4.8098,0.336466356004,2.56627292836791
"CCc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1
",3.7521,0.778110936911,2.5377400446626623
"CC(=O)c1ccc(NC(=O)c2cn(C)nc2-c2ccccc2)cc1
",3.542,0.7304437977279999,1.8380846139447689
"COc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(SC(C)C)cc4)CC3)nc12
",5.076219999999998,0.496194041966,2.3569294173535753
"O=C(NCCC[NH+]1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1
",0.327,0.507676186962,3.3019360210096185
"CCC[NH2+][C@@H](c1ccc(CC(C)C)cc1)[C@@H]1CCO[C@@H]1C
",3.3246,0.804045400061,4.321029423287834
"O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N(c1ccccn1)c1ccccn1
",4.5966,0.407000207733,2.484204868646792
"Cc1cnc(N(C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])c1
",2.77122,0.610972960066,2.4051296760466325
"COc1ccc(CC[NH2+]Cc2cnn(-c3ccccc3)c2)cc1
",2.187,0.6820893342659999,2.757604026367499
"Cc1nc(CCC[NH+]2CCN(c3ccc(O)cc3)CC2)cs1
",1.49482,0.886118542646,3.5033822514175266
"Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccnc5)nc34)c12
",4.19522,0.448741608703,2.8745876433098143
"CC(C)N(CC[NH+]1CCCCCC1)C(=O)c1cccc(-n2cnnc2)n1
",0.9718,0.848594767151,3.7903445663867377
"CC[NH2+][C@@H](CC)[C@H]1CCCS(=O)(=O)C1
",0.1731,0.752962934969,4.679431877652156
"Cc1nnc([C@H](C)N2CC[NH+](Cc3noc(C(C)(C)C)n3)CC2)o1
",0.52022,0.88891040094,4.465056655621202
"C=CCN(CC(=O)[O-])C(=O)Nc1ccc(OC)cc1OC
",0.4736,0.753230360341,2.5767788431042327
"Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)c1
",3.0625400000000003,0.865473005477,1.992860652094711
"Cc1cnc(CN2C[C@]3(CCC[NH+](Cc4cc(C#N)n(C)c4)C3)CCC2=O)cn1
",0.9829,0.8520051776629999,5.176778701014426
"Cc1nc2c(c(NCCNS(C)(=O)=O)n1)Cc1ccccc1OC2
",1.22932,0.799092495192,2.7068350664334577
"COC(=O)Cc1n[n-]c(NC(=O)c2nc(C3CC3)n3ccccc23)n1
",0.9267,0.6981294840569999,3.4960291343348224
"CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@H]1CC(=O)N(C)C1
",1.1405,0.686317361672,2.9455839190755015
"C[NH+](C[C@@H](c1cccs1)N1CCOCC1)C[C@H]1CCOC1
",0.6726,0.85130014081,4.3366676282758485
"Cc1n[nH]c(SCC(=O)N(C)Cc2ccc(C)s2)n1
",2.23374,0.8617053642270001,2.852751120592732
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2nnc(-n3cccc3)s2)CC1
",4.8561,0.5836116949979999,2.543077109661267
"Cc1ccccc1CN(C)C(=O)CNC(=O)c1ccc(Cl)cc1Cl
",3.69022,0.854540997175,1.912085950843164
"COCCn1c(C)cc(CN2CCO[C@H](c3ccsc3)C2)c1C
",3.38634,0.794208540169,3.0826980886484368
"CCCNC(=O)SCc1ccccc1
",3.0394,0.8161867335969999,1.9712321241536763
"C[NH+]1CCC[C@@H]1CCOc1cccc(F)c1/C(N)=N/O
",0.3662,0.323070310102,4.41664989533295
"Cc1ccc2c(CCNC(=O)c3occc3Br)c[nH]c2c1
",3.80432,0.731181428173,2.376574389662938
"CC(C)CC(=O)N[C@@H](CC(=O)[O-])c1ccccc1Cl
",1.6834,0.869984348678,2.9520171728149176
"CNC(=O)NCC(=O)NCCc1ccc(N(C)C)cc1
",0.3403,0.718260354728,1.9570302009858445
"CCc1ccc(N)cc1S(=O)(=O)N(CC)C1CCCCC1
",3.1745,0.8374530341419999,2.3201942835621416
"CCN(C(=O)CCSc1ccccc1F)[C@H]1CCS(=O)(=O)C1
",2.3435,0.7436294059190001,2.8474397950670234
"C[C@@H]1CCC[C@](C#N)([C@H](O)C(=O)[O-])C1
",-0.18272,0.684985522483,4.629069263913392
"Cc1cccc(C(C)C)c1NC(=O)NC[C@](C)(O)c1ccsc1
",4.20912,0.737428410698,2.9824516351019845
"CC[C@@H]1CCCC[C@H]1n1cnc(I)n1
",3.024,0.7778596947740001,3.816586938380901
"C[NH+]1CCC[C@H](N2CCN(C(=O)NC[C@@H](CCO)c3ccccc3)CC2)C1
",0.1569,0.680879063823,4.121063464623485
"CC[NH2+][C@@H](Cc1ccccc1F)[C@H]1CN(C(C)C)CCO1
",1.4293,0.868877952317,3.940521029183514
"O=C1N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1F
",2.4335,0.790090740985,3.056739604033337
"CN(C)C(=O)C[C@H](C[NH3+])N(C)C1CCCC1
",-0.0504,0.7384374787469999,3.667099846804363
"C[NH2+]C[C@@H](C)C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
",1.2429,0.816722349582,5.294134651288627
"CCn1c2ccccc2c2cc(/C=C/C(=O)N3C[C@H](C(N)=O)CC[C@@H]3C)ccc21
",3.94,0.663625003477,3.1470193042287518
"C[C@H](C#N)[C@@](C)(O)c1cccc(Br)c1
",2.81628,0.8755452432009999,3.4488031545971167
"COc1ccc(NC(=O)c2cnc(C)cn2)cc1OCC(=O)NC1CC1
",1.7033200000000002,0.7890088180600001,2.109085969969456
"Cc1ccccc1NC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1
",3.80062,0.764633684362,2.5869127036290465
"O=C(Cc1ccccc1F)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",3.6939,0.891393275927,2.688266896197856
"CN(CC1CC[NH+](C)CC1)C(=O)c1ccc(F)c(Br)c1
",1.5849,0.8929572338940001,3.4657725786082203
"N#C[C@@H]1CN(C(=[NH2+])NC2CCCCC2)CCO1
",-0.7518199999999999,0.4856366989100001,3.880815806606068
"CCC(=O)N1CCCC[C@H]1c1nc(-c2ccncc2)no1
",2.5952,0.8645114457009999,2.7137164265343774
"C[C@H]1CC(C(=O)N[C@H]2C=CCCC2)C[C@H](C)O1
",2.4149,0.7490654152230001,3.873063108294657
"O=C(NCc1ccc(F)cc1)c1nc2cc(Cl)ccn2c1F
",3.1959,0.7930589766600001,2.3961799328691384
"Cc1nc(CC2(CO)CC[NH2+]CC2)sc1C
",0.63834,0.8305787801919999,4.144440783040641
"C[C@@H](c1nc(C2CC2)no1)N1CCN(C(=O)c2ccsc2)CC1
",2.5275,0.859433347599,2.9613638229141714
"CC(=O)Nc1cccc([C@@H](C)NC2=[NH+]CCC2)c1
",0.5685,0.7440910281149999,3.686881392838876
"Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1
",2.99912,0.311831485362,2.5745914172477207
"CC1(C)CCCN1C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
",4.4979,0.7529375077380001,3.1895913788494314
"Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(Cc2ccco2)C3=O)cc1Cl
",5.22162,0.441204055184,3.1044267045916865
"CSCCn1/c(=N/C(C)=O)sc2cc(C)ccc21
",2.8214200000000003,0.860378903675,2.5006357336842235
"C[C@H]1CN(C[C@@H]2CN3CCC[C@@H]3CO2)CC[C@@H]1[NH3+]
",-0.1981,0.766553020372,4.4131875030015495
"CCC[NH+](C)CC(C)(C)[C@@H](C)[NH2+]C
",-0.481,0.583700464968,6.0499265222780085
"C[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)[C@H]1CCCO1
",2.7437,0.877953643544,3.020742364962368
"COc1cc([C@](C)(O)c2cc(C)ccc2C)ccc1Cl
",4.22124,0.8802883726270001,2.555885532977463
"CC(=O)Nc1c(C)cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1C
",4.29632,0.803337898255,2.2921731546220325
"CCc1nc(C(=O)N[C@@H]2CC[NH+](CC)[C@@H]2c2ccc(Cl)c(F)c2)c[nH]1
",1.9128,0.762187417192,4.769445070323053
"C[C@H](Cc1ccc(F)cc1)N[C@@H]1CCCc2cccnc21
",3.8189,0.894474969909,2.8951411458825955
"COc1ccc(OC)c(-c2ccc(SCC(=O)Nc3ccc(C)cc3C)nn2)c1
",4.50844,0.553751292821,2.1484356532285425
"O=C1NN/C(=C\c2cccc3ccccc23)c2ccccc21
",3.5859,0.699793659337,2.321063002157171
"COCC(=O)N1CCC[C@H](c2nnc(C[NH+]3CCCCC3)n2C)C1
",-0.2637,0.8319358808600001,4.085869654173592
"Cc1ccnc2nc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)nn12
",2.18122,0.694487927778,3.0241437357758816
"CC[C@@H]1CN(C(=O)CSc2nnc(NCc3ccco3)s2)CCO1
",2.4727,0.75146617009,2.9877585122720145
"C[C@](N)(c1nc(-c2ncc[nH]2)no1)C(F)(F)F
",1.1959,0.8411710539820001,3.7366562748334933
"Cc1ccc(OCC(=O)N2CCOc3ccccc32)cc1
",2.79942,0.8637016382680001,1.8471462686036693
"COc1ccccc1C(=O)N1CC[C@@H](OCCC(C)C)C1
",2.9724,0.8006702697120001,2.427784500999508
"Cc1oc(-c2cccs2)nc1C[NH+](C)CC(=O)[O-]
",-0.52388,0.8216551513879999,4.335231727680505
"Cc1nc2ncnn2c(N2CCC(O)(C(F)(F)F)CC2)c1C
",1.63474,0.873710635027,3.079587972571371
"CC(C)CN(CC(F)(F)F)C(=O)CN1C(=O)CC(C)CC1=O
",1.8184,0.730582061013,2.670799470547081
"Cc1[nH]nc(C(=O)NCc2cccc(OCC(F)F)n2)c1[N+](=O)[O-]
",1.59522,0.587391403178,2.8226866501438637
"C[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C(N)=O)C(C)(C)C
",2.1235,0.876809332702,2.802714168925128
"O=C(Nc1cccnc1Cl)C(=O)N[C@H]1CCCc2cc(F)ccc21
",3.0064,0.640920241263,2.704304879434265
"COc1ccc(N[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1
",3.1991,0.832288952878,2.9301656263510143
"N#CC1(C(=O)N2C[C@@H]3CC[C@H](C2)[NH+](Cc2ccccc2)C3)CCOCC1
",1.01268,0.893830433403,5.259739757270493
"COc1ccc(F)cc1NC(=O)CNC(=O)c1cccc(F)c1
",2.3419,0.889423693478,1.70733953258922
"O=C(/C=C/c1cccnc1)Nc1ccc(C(=O)Nc2nccs2)cc1
",3.4423,0.676008429955,2.1063741023515643
"Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])c2C(N)=O)cc1
",2.40164,0.754662620272,3.5271212899588185
"COc1cnc(N2CCC([C@H](O)CC(C)C)CC2)nc1
",2.1086,0.897808106275,2.928882877299806
"COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2Cl)cc1
",4.8658,0.7843937812630001,2.193727218893194
"C[C@H]1CCC[NH+]1[C@@H]1CCCC(=O)C1
",0.5653,0.6407788124530001,5.376756910558561
"CC[C@H](Nc1nccn2cnnc12)c1ccccc1OC(F)F
",3.2889,0.742203739339,3.132294592144942
"COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccco3)n[nH]2)cc1
",2.8323,0.5535020432600001,2.307711064859584
"O=C(Nc1ccc(OCc2cccc(F)c2)c(F)c1)[C@@H]1COCCO1
",2.8977,0.894428131126,2.6083446917113857
"COc1nc(N2CCN(C(=O)C3CCC3)CC2)ncc1Br
",1.6964,0.8327162438529999,2.310717153678585
"CC1(C)OC[C@@H](CNC(=O)Nc2ccccc2Oc2ccccc2)O1
",3.7519,0.842876404583,2.562529307096
"O=C(NC1CC[NH+](C2CC2)CC1)N1CCC[C@@H]1c1cccc(Cl)c1
",2.3962,0.864634022297,3.8465539351100455
"O=C(CN1CCN(c2cccc[nH+]2)CC1)N[C@@H](CO)c1ccco1
",0.0655,0.803901222634,3.7100787320522337
"Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCO3)s1
",0.99202,0.8903587532330001,2.7998573210507565
"COc1cccc(-c2c[nH]nc2[C@H]2CCC[NH+]2CCOc2ccccc2)c1
",2.8841,0.672422000239,4.087687506834476
"CC[C@@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1C#N
",1.76798,0.729059334559,2.9113039273358834
"CC[NH+]1CC[C@H](N(C)C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H](C)C1
",0.9972,0.607994555993,4.324143982950728
"C[C@@H]1CN(c2nc(C(F)(F)F)ccc2C[NH3+])C[C@@H]1C
",1.9345,0.9004787076369999,3.994731766801516
"CCOC(=O)c1cnn2c1N[C@H]([C@@H]1CCCN(C(=O)[C@@H]3CCCO3)C1)C[C@@H]2C(F)(F)F
",2.765,0.715204594671,4.2173237096061165
"C[C@H](CCn1cncn1)[NH2+][C@H]1CCc2c(Br)cccc21
",2.0701,0.912675648835,4.286877585745983
"Fc1cccnc1CN[C@@H](C[C@@H]1CCOC1)c1ccccc1
",3.4782,0.8671996780210001,3.055102609283804
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2ccco2)C1
",0.9233,0.889789630447,3.721014560184837
"CC(C)[C@H]([NH2+][C@H]1CC(C)(C)Oc2cc(F)ccc21)c1nc(C2CC2)no1
",3.649,0.8605493748109999,4.307495457537038
"CN(Cc1ccccc1)C(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1
",4.5534,0.684624439188,1.9653726138289187
"CC(=O)Nc1ccc(CCCc2ccc(NC(C)=O)cc2)cc1
",3.7787,0.827383187211,1.6447887670566743
"Cc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1
",2.883,0.8598167275319999,2.6759151996624237
"COC(CN1CCOCC1)OC
",-0.0625,0.576754432364,2.3366623758874763
"CCc1onc(C)c1NC(=O)[C@@]1(CC)CCCN1C(=O)OC(C)(C)C
",3.66362,0.870581071508,3.5405478777044976
"CCCc1cc(=O)oc2c3c(ccc12)OC[NH+](Cc1ccco1)C3
",2.2735,0.748938017314,4.007260710074212
"NC1=[NH+]CC2(CC[NH2+]CC2)N1C[C@@H]1CCCO1
",-3.0277,0.500134660578,5.797882262140813
"Clc1ccc(-c2cnc(CSc3nc(CN4CCOCC4)nc4ccccc34)o2)cc1
",5.0627,0.28675144172600003,2.4606565464117622
"Cc1ccc(C)c(NC(=O)NCc2nc3ccccc3n2C)c1
",3.5118400000000003,0.759875246693,1.9254992996010536
"Cc1ccccc1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.33252,0.678858255718,2.757305949156408
"CCOc1ccc(-c2csc(NC(=O)COc3cccc(C)c3C)n2)cc1
",4.84314,0.607218536318,1.9604498379618975
"Cc1ccc([C@@H](C)C(=O)N2CCC[C@H](Cn3nnc4c(O)nc(C)nc43)C2)cc1
",2.58604,0.728656465129,3.4492048576996703
"C[C@@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)Nc1cccc(Cl)c1
",4.8061,0.35273925283299995,2.693421201337721
"O=C(NCc1ccccc1OC1CCCC1)N1CCN(c2ncccn2)CC1
",2.8298,0.856478491898,2.2420720488331902
"CCS[C@H]1CC[C@@H]([NH+](C)Cc2nc3c(F)cccc3[nH]2)C1
",2.3909,0.889392949546,4.706074377655503
"CC[NH+]1CCN(c2ccc(CNC(=O)C[C@@H](O)c3ccccc3)cn2)CC1
",0.5463,0.679601604929,3.610752109680457
"O=S(=O)(c1ccc(F)cc1F)N1CC[C@@H](Nc2ccccc2)C1
",2.8399,0.925972591776,2.4430056841298797
"CC[C@](C)(CCO)NC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",3.1071,0.664470458096,3.725469465108409
"CCN[C@H]1CCC[NH+](C(C)C)C1
",0.0516,0.630367813235,5.0087737882224745
"Cc1nnsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
",1.58012,0.527704644282,2.8592901626827167
"Cc1nc([C@@H]2CCCCN2Cc2ccc[nH+]c2N(C)C)ncc1C(=O)Nc1ccccc1F
",3.78372,0.601305837458,3.718330859361669
"Cc1occc1C(=O)N/N=C/c1ccc(C(C)C)cc1
",3.4753199999999995,0.66787441551,2.1097053558309984
"COc1ccc(CCn2c(-c3cccnc3)cc(C(=O)[O-])c2C)cc1OC
",2.48192,0.64230536569,2.5234237351173743
"Cc1cccc(CN(Cc2noc(C(C)(C)C)n2)Cc2cccc(C)[nH+]2)n1
",3.39544,0.6554621818909999,3.5087816298542167
"C[C@@]([NH3+])(Cc1cccc(O)c1)c1cccc(Cl)c1
",2.7454,0.873355322501,3.1079834199881966
"Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1
",4.3776199999999985,0.7859514905220001,2.855287494295842
"Cc1ccc(N(C)CC[C@H]2CCC[C@]2([NH3+])C(N)=O)c(C)c1
",1.39584,0.868929853942,3.936857665428625
"C#C[C@H](OC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C1CC1
",2.8842,0.608023807509,3.5787201071339165
"CCn1cc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccc(C)cc3)C2)c(C)n1
",3.92974,0.723859205473,2.9564754232743304
"Cc1cc([C@@](C)(O)CNC(=O)[C@H]2CCCN2C(=O)C2CCCC2)c(C)o1
",2.4013400000000003,0.8427813675460001,3.3394454575370385
"C=C(C)CC(C)(C)C[C@@H](C)[NH2+]CC
",2.3407,0.610926942726,4.653709254494618
"CC[C@H](C)[C@@H](C[NH3+])c1cc(C)ccc1OC
",2.37522,0.8161543591760001,3.502257332509367
"Cc1cc(OCC(=O)N[C@@H](CO)C(=O)[O-])no1
",-2.41118,0.6027775938600001,3.346107445402056
"Cc1nnc(C[NH+](C)C2CCC(c3ccc(O)cc3)CC2)n1C
",1.5702200000000002,0.908523934815,3.8430179918221863
"COC(=O)c1cccc(N2CCN(Cc3nc(C)c(C)o3)CC2)n1
",1.7952400000000002,0.797124193363,2.358850677293184
"CCCc1nc(CN(CC)C(=O)C[C@@H]2C(=O)N=C(C)N=C2C)no1
",1.7964,0.7623140764659999,3.6712393714128737
"COc1ccc(OC)c(NC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)c1
",3.4904,0.6060203066350001,2.338246008177276
"COc1ccccc1N1C(=O)N(Cc2cccc(C#N)c2)c2ccccc2S1(=O)=O
",3.90238,0.618550900236,2.4729634445028985
"O=C(CCC1=c2ccccc2=[NH+]C1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",0.1446,0.727058589775,2.993815470971775
"O=C(Nc1ccccc1S(=O)(=O)C(F)F)C1CC1
",2.0314,0.918489743241,2.0442606182996084
"Cc1ccc(NC(=O)CSc2nccn(-c3ccc(Br)c(C)c3)c2=O)cc1
",4.34264,0.570119829262,2.2114753545505716
"C[C@H]1CCC[C@H](CCNc2nc3ccc(F)cn3n2)C1
",3.4967,0.908217811571,3.3413285141279463
"CC[C@@H](C(=O)[O-])n1c(SCc2cccc(C(F)(F)F)c2)[nH+]c2ccncc21
",2.8625,0.597440491567,4.124800725065073
"Cc1nc2cc(NC(=O)CNC(=O)c3sc4ccccc4c3Cl)ccc2o1
",4.37282,0.510676352673,2.2581277600398195
"Nc1ccc(SCc2ccnc3ccccc23)cn1
",3.5043,0.721138421726,2.1868461962717696
"COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)c3ccccc3)cc2)cc1
",3.7969,0.601236148969,1.97624953690584
"Cc1ccc(CN(C)C(=O)C(c2ccccc2)c2ccccc2)o1
",4.37852,0.669499547896,2.0318916668662723
"O=C1CCCC2=C1[C@@H](c1ccccc1)Nc1ccc3ccccc3c12
",5.5132,0.620825062614,2.698001708343403
"CCOC(=O)c1cccc(NC[C@@](C)(O)c2cccs2)n1
",2.6394,0.800097484403,3.0178301333332747
"Cc1nnc(NNC(=O)CCc2ccccc2Cl)nc1[O-]
",0.98292,0.809728634982,2.8047244548519874
"COC(=O)[C@@]1(N)CC[C@H](Sc2ccc(Cl)c(Cl)c2)C1
",3.5085,0.846423571416,3.5435008583434584
"COC(=O)[C@H]1CN(Cc2csc(NC(C)=O)n2)c2ccccc2O1
",2.0421,0.856725339333,2.85920465318992
"Cc1cc(=O)n(CC(=O)N[C@@H](C)CCc2ccccc2)c(-c2ccc(F)cc2)n1
",3.4953199999999995,0.653341616492,2.5583875046357054
"COCC(=O)N(C)[C@H]1C[C@](C)(OC)C1(C)C
",1.2948,0.7373041210969999,3.84085595374066
"CC(=O)N(C)c1cccc(NC(=O)[C@@H](C)NC(=O)C2CCC2)c1
",1.9126,0.875768661738,2.4625016528261945
"Cc1noc(CN(Cc2ccco2)C2CC2)n1
",2.13562,0.7943555886489999,2.454999077915909
"Cc1cc(F)cc([C@H](O)c2c(F)cccc2F)c1
",3.49402,0.847575680769,2.602122892515668
"CC[C@@H](C)NC(=O)CN1C(=O)CCCc2cc(N)ccc21
",1.8528,0.836094197261,2.603838468539857
"COc1ccccc1[C@@H](C)CC(=O)Oc1ccc2nccnc2c1
",3.7376,0.513623085166,2.6141760086886414
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)[C@H]2CC2(C)C)C1
",0.2143,0.724923817642,4.753844727077159
"O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1ccccn1
",0.2702,0.854511378129,3.4838294763903708
"COc1cccc2cc([C@H](C)[NH2+]CC(=O)NC(C)C)oc12
",1.5904,0.856570403747,3.5957482828634646
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)C(C)(C)C
",1.7384,0.887850131883,4.125334853757538
"CC(C)[C@@H](Sc1nnc(Cc2cccs2)o1)C(=O)N1CCOCC1
",2.6974,0.7282037780830001,3.1526248381200785
"C[C@H](O)CC(C)(C)CNC(=O)N1C[C@H]2CCCC[C@H]2C1
",2.6151,0.83005739141,3.544879419747637
"CCc1ccccc1CNC(=O)N1CCC(c2nc3ccccc3o2)CC1
",4.4794,0.711132300324,2.2038052218185484
"COc1ccc2cc(C(=O)NCc3cccc(NC(=O)N4CCCC4)c3)[nH]c2c1
",3.7342,0.60056125536,2.1207907456970503
"C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)OC(C)(C)C
",1.4289,0.669754205935,3.7119997681608052
"CC[C@@H]([NH3+])[C@@H](Sc1cccc(F)c1)c1cccc(C)c1
",3.98802,0.799482178455,3.474285609618663
"Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccc(Cl)cc1)[NH+]1CCOCC1
",0.3896,0.659339779279,3.869582878911226
"COc1ccccc1NC(=O)Nc1ccc(Cl)cc1
",3.9926,0.859080835446,1.4337361230116965
"CCCn1ncnc1C[C@@H]([NH3+])Cc1ccc(OC)nc1
",0.4874,0.813913660799,3.531207530278408
"C[C@H](c1ccccc1Cl)[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1
",2.9952,0.5715051668600001,3.767276226767809
"OCC[NH+](CCO)[C@H]1CCO[C@]2(CCOC2)C1
",-1.806,0.56826167748,5.650878203250875
"C[C@@H](CCCO)NS(=O)(=O)c1ccccc1Cl
",1.7793,0.838945816157,2.4469382146328247
"O=C(NCC1(Cc2ccccc2)CC1)N1CCOC[C@H]1C1CC1
",2.8297,0.90159750353,2.9815120746624224
"Cc1ccccc1N1C(=O)N=C([O-])/C(=C/c2ccc3c(c2)OCO3)C1=O
",2.03272,0.777553464086,2.839226163060335
"O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1cccs1
",4.5807,0.7661377928890001,2.5947456483267555
"COc1cc(CN2CCOCC23CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1
",3.9373,0.502004666029,2.9142226727000833
"Fc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1
",1.9239,0.857408923791,3.7638717491489926
"CCC(CC)N(C)C(=O)NC[C@H](C)Cn1cccn1
",2.3492,0.824127700792,3.1005611860415083
"COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)[O-]
",0.1851,0.373931964082,3.0300468807680083
"Cc1ccc([C@@H](C)n2c(=S)[nH]c3cccnc32)s1
",4.07311,0.6887151761049999,3.1656035647845755
"O=C(Nc1ccc(OC(F)F)c(F)c1)C(=O)N1CCC2(CCCCC2)C1
",3.5484,0.8085012029090001,2.9708286615421335
"COC(=O)[C@H](C)[C@@H](NC(=O)c1cc(C)no1)c1ccccc1
",2.26322,0.8585896028159999,2.972953291212216
"CO[C@]1(C)C[C@H](N(C)C(=O)NCc2ccc(C#N)cc2)C1(C)C
",2.90328,0.921096344327,3.534606175290389
"C[C@H]1CCC[C@H](NC(=O)CSc2nnc(C(C)(C)C)n2N)[C@@H]1C
",2.3224,0.650218295244,3.4447178751103174
"CN(C)C(/[NH+]=c1/nc(N(C)C)ss1)=[N+](C)C
",-1.5584,0.304719683184,4.701334189634046
"COC(=O)N1c2ccccc2NC(=O)C[C@H]1C
",1.9901,0.7503025186560001,2.6060298818924856
"Cc1csc(=O)n1CC(=O)Nc1ccc(N)cc1
",1.4391200000000002,0.8308841550820001,2.0530560413765304
"CN(C(=O)[C@H]1CCC[NH+](Cc2ccccc2)C1)c1cccc2ncccc12
",2.6927,0.773440407173,3.869777592034088
"COC(=O)C1=C(NNc2ncc(Cl)cc2C(F)(F)F)CSC1
",2.8442,0.636273375014,3.196809511032911
"Nc1nc(-c2ccccc2Cl)nn1C(=O)Cc1ccccc1
",3.0636,0.796814057536,2.173747533010932
"Cc1ccc(OCc2cccc3cccnc23)c2c1[C@@H](C)CC2=O
",4.812119999999998,0.664990304338,2.7673586173842932
"Cc1nsc(NCc2ccncc2)c1C(=O)[O-]
",0.8221200000000001,0.880264676983,2.9498771587636323
"CO[C@]1(C)C[C@H](NC(=O)c2ccc(NC(=O)C3CC3)cc2)C1(C)C
",2.9685,0.863580850364,3.186035961412509
"COc1ccc2ccccc2c1C[NH+]1CCN([C@@H](C)C(N)=O)CC1
",0.4227,0.854253131566,3.726757820610733
"CN1C(=O)COc2ccc(NC(=O)CCOc3ccccc3Cl)cc21
",3.1028,0.8779793479189999,2.1134770216587646
"CCC(=O)Oc1ccc2c(c1C)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O
",3.83482,0.26389635654,2.528833335617508
"CC(C)c1nccc(CN2CCC[C@@H](C(=O)c3cccc4ccccc34)C2)n1
",4.8481,0.573857458155,2.748122581393988
"CC(C)[NH2+]C[C@H]1C[C@@H]2C=C[C@H]1C2
",1.1704,0.613715200204,5.6884074496004775
"COc1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1OC
",3.82852,0.443788589477,2.4181461861198787
"C[NH2+][C@@H]1CCCC[C@@H](c2cccc(OC(C)C)c2)C1
",3.0833,0.818989798414,3.69074247570046
"Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\C2CC2)NC1=O
",2.72702,0.882700826163,3.2878065037681585
"CCOC(=O)C1CCN(c2cc(NCC(=O)[O-])c3c4c(onc24)-c2ccccc2C3=O)CC1
",1.9805,0.443160735368,2.9883245151198885
"Cc1nc(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc1-c1ccccc1
",2.86192,0.562345281298,2.3016884600986174
"CNc1cc[nH+]c(CN2CC[NH+](C)C(C)(C)C2)c1
",-0.3487,0.796665681507,5.434951419988197
"CN(Cc1ccco1)C(=O)[C@H]1C=C(Cn2cnc3ccccc32)N=N1
",3.0062,0.711475206312,3.5352230109948413
"CC(=O)Nc1ccc(NC(=O)CN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1
",3.1454,0.6564647696320001,2.722142988869205
"C#CCNC(=O)c1ccccc1NC(=O)c1ccn(-c2ccccc2F)n1
",2.6267,0.68313758404,2.2588308569429163
"O=C(Cc1ccc(F)c(F)c1)Nc1cnn(C[C@@H]2CCCO2)c1
",2.5215,0.91914483819,2.679141445291794
"O=C(Nc1ccc2[nH]ncc2c1)C(=O)N[C@H](c1ccccc1)C1CCCC1
",3.5491,0.605672680997,2.746854349213077
"COc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1SCCc2sccc21
",4.27292,0.86070980214,3.398075711461414
"Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(F)cc1
",2.1158200000000003,0.7279445715880001,2.1476388723145146
"O=C(NCC1(c2cccs2)CCCC1)c1ccc(F)c(F)c1
",4.2681,0.8586635400110001,2.31922006048346
"Cc1ocnc1CNS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1
",1.29532,0.915587868184,3.6887203849706776
"Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(F)cc4F)[C@H]3SC2)s1
",0.93452,0.483899327875,3.763476961478995
"O=C(CCSc1ccccn1)NC1CC[NH+](Cc2ccccc2)CC1
",1.9275,0.749796174386,3.2509774316028377
"CCN[C@@]1(C#N)CC[C@@H]([NH+]2CCC[C@H](C)[C@@H]2C)C1
",1.11408,0.7979611232770001,5.544437464984652
"COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2C)c(OC)c1
",3.88472,0.5624429801690001,2.1629602813646467
"O=[N+]([O-])c1cccc(C2=NS(=O)(=O)c3ccccc3[N-]2)c1
",2.7491,0.624557878639,3.3686994222574627
"COc1ccc(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
",1.9805,0.834677019516,2.567921812721499
"COc1cc(C(=O)N2CCN(C(=O)c3cc(-c4cccs4)n[nH]3)CC2)cc(OC)c1OC
",2.7622,0.609320187932,2.3991886232074333
"O[C@@H](CN1CCc2sccc2C1)c1ccccc1
",2.8398,0.909478143089,2.5538557973466887
"C[NH+](CC(C)(C)C[NH3+])[C@@H]1CCC[C@H](C(F)(F)F)C1
",0.8903,0.7705268588869999,5.424647754410009
"CCC(CC)[C@@H](C)[NH2+][C@@H]1CCO[C@]2(CCOC2)C1
",1.7126,0.818941187673,5.3498169464422975
"O=[N+]([O-])/C(=C/c1ccccc1[N+](=O)[O-])c1ccccc1
",3.3696,0.4745921209790001,2.2609424437430867
"Cc1cc(=O)n2c3c(cc(S(=O)(=O)N(C)c4ccccc4)cc13)CCC2
",3.08122,0.7051065412190001,2.4374939783993828
"COCCN(Cc1ccccc1)C(=O)NCc1ccc(C)cc1C
",3.66164,0.820882040695,1.925926242904044
"NC(=S)c1ccc(OCC(=O)NCC2CCC2)cc1
",1.6159,0.782842147486,1.8972384935970883
"Cc1cc([C@@H](C)NC(=O)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c(C)o1
",2.5516400000000004,0.752597624305,3.8034186925050975
"O=C(Cc1cccs1)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
",4.0977,0.571002531481,2.042185562338154
"Cc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)cc2)cc1
",3.79222,0.5591169607500001,3.872835024421306
"C[C@@H](NC(=O)C[NH+](CCO)C1CC1)c1ccc(Br)cc1
",0.6659,0.694421962923,4.0990671830452365
"COCCN1CCN(C(=O)NCc2nc(-c3ccccc3)cs2)CC1=O
",1.8103,0.842652974903,2.324596258694429
"Cc1ccccc1[C@H]1C[C@H]1C(=O)N1CCC(OCc2ccccc2F)CC1
",4.44542,0.7478841078440001,2.921343557130335
"CON(C)Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1
",2.2430000000000003,0.608893375872,2.5829914689236464
"CC[C@@H](C)NC(=O)[C@]1(C)CCC(=O)N1Cc1ccccc1OC
",2.491,0.875593581483,3.06635381797029
"Cc1nc(-c2cc3c(s2)CCN(C(=O)[C@H]2C[C@H]2C2CC2)C3)cs1
",4.11082,0.807650433706,3.572871300487772
"Cc1ccc(N2/C(=N/C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F
",3.63162,0.6925180803409999,3.375805462244177
"CC1(C)CN(C(=O)c2csc(-c3cccs3)n2)CCS1
",3.8392,0.8149414954559999,2.804109317658643
"O=C([C@@H]1CC=CCC1)N1CCC[C@@H]1c1cc[nH]n1
",2.4295,0.813359152169,3.7867470326719688
"CCc1ccc([C@@H](C)C(=O)NNc2cccnc2Cl)cc1
",3.5442,0.640411481762,2.6556288295523096
"Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N1CC[C@H](C)[C@H](O)C1
",3.04454,0.903292329315,2.991986351407212
"CCNC(=O)CCCC(=O)NNC(=O)c1ccc(C)o1
",0.65542,0.6785760033570001,2.131813977209619
"CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)c1
",3.2296,0.699891836823,3.13276250029956
"Cn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1
",-0.0426,0.5440545272039999,3.3950535690853436
"CN(C)c1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1
",3.0526,0.911111757036,1.8906873254213856
"Cc1ccc(OCCSc2nc3ccccc3n2C)cc1
",4.05282,0.5058283252179999,1.865877163937844
"CC(=O)[C@@H](C)C[C@@H](O)COCc1ccccc1
",2.1793,0.7914341924510001,2.7880740801921675
"Cc1ccc(C)c(NCN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)c1
",4.31076,0.8042210285,2.433238774139271
"O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccs1
",3.1937,0.904348621045,2.3575781958964352
"O=C(Oc1ccccc1C(F)(F)F)[C@H]1CC(c2ccc(Cl)s2)=NO1
",4.5189,0.559521293462,3.1143932801906624
"CN(C[C@H]1CCC[C@@H]1O)C(=O)NCCc1nc(C2CC2)cs1
",2.3654,0.845153672633,3.421622017567828
"Cc1cnc2c(c1)nc(N)n2[C@H](C)CN1CCOCC1
",1.21512,0.922708215909,3.1110277731933875
"CCOC(=O)C1(C)CCN(C(=O)c2cccc(OC)n2)CC1
",1.8956,0.799569914208,2.400446686316643
"Cc1nnc(COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)o1
",1.7538200000000002,0.831296996287,3.7493089972847073
"CCO[C@@H](C)C(=O)N[C@@H](C)c1cc2c(cc1Br)OCCO2
",2.8225,0.873682283638,3.1122762330678833
"COc1cc(OC)nc(C2CCN(C(=O)CCC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)n1
",1.1429,0.6068917764280001,3.3155817203665023
"CCn1nc(C)c(CN2CCC[C@H](C(=O)OC)C2)c1C
",1.90484,0.794698159464,2.6803545306464613
"Cc1ccc(C)c(NC(=O)Cn2ccc3ccccc32)c1
",3.89684,0.748956088695,1.7853690050475546
"C=CCNC(=O)/C(C#N)=C1/S[C@H](Cc2ccccc2Cl)C(=O)N1c1ccc(C)c(C)c1
",4.68532,0.375293989639,3.1456141090476963
"COc1ccccc1NCC(=O)Nc1ccc(C(=O)N(C)C)cc1
",2.4476,0.854514258906,1.7461471553103394
"CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
",2.2046,0.78476454052,2.381920596688761
"CCc1cnc(NC(=O)c2cc(C3CC3)[nH]n2)s1
",2.5583,0.887351511189,2.560797326444403
"[NH3+]CC(=O)NCc1cccc(Cl)c1
",0.1981,0.7361023351739999,2.494343596162672
"COc1ccccc1OCCC(=O)Nc1ccc2nc(SC)sc2c1
",4.4344,0.593219833103,2.0603839284843346
"CC[NH2+][C@@H](C=C(C)C)C1([NH+](CC)CC)CCCC1
",1.142,0.644130021165,5.34324031794738
"CCOc1ccc(CNC(=O)N[C@@H](CC)c2ccncc2)cc1C
",3.73922,0.7906554283230001,2.5160256939139014
"COCc1cccc(CNC(=O)c2csc(Br)c2)c1
",3.587,0.88103299513,2.065318174293747
"COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1
",4.5013,0.369338603549,2.0927708582721305
"CCCOc1ccc(C(=O)N(Cc2ccc(F)cc2)c2ccccn2)cc1
",4.8565,0.575236024283,1.9694354292936431
"O=C(N/N=C/c1c(F)cccc1Cl)C(=O)Nc1ccccc1F
",2.707,0.511030948866,2.0871265518199884
"CC(C)NC(=O)CSc1ccccc1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1
",5.394,0.456863349433,2.3389925495312127
"CCc1onc(C)c1NC(=O)NCCc1cc(Cl)cc(Cl)c1
",4.2164199999999985,0.820979909741,2.486401793504537
"Cc1ccc([N+](=O)[O-])c(N2CCC([C@@H](C)O)CC2)c1
",2.50042,0.671753932661,2.680349055863994
"Cc1ccc(CN2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(F)c2)cc1
",5.26962,0.491777191408,2.627178164665507
"Cc1nc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)sc1-c1nnc([S-])n1C
",2.89502,0.70927320633,3.6859673396779735
"Cc1cc(CCCCCC[NH3+])ccc1F
",2.47892,0.698033390115,2.6207188330896307
"CC/[NH+]=C(/NC[C@H]1CCO[C@@H]1C(C)(C)C)NC(C)(C)C
",0.8718,0.540568691976,4.590759448515615
"CCCC(=O)Nc1cccc(C(=O)Nc2cccc(C)n2)c1
",3.38092,0.8711358665250001,1.797858592918768
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
",0.2268,0.5915268830039999,3.80162562086686
"CO[C@H](CNC(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1
",3.3448,0.8627831206890001,2.823893805431654
"Cc1ccc(-c2ccccc2C[C@H]2CN(C(=O)CCc3c(C)noc3C)CCNC2=O)cc1
",4.01676,0.599753556273,3.026914329083435
"COc1ccccc1OCC(=O)N1CCc2ccc([N+](=O)[O-])cc21
",2.5715,0.620762128398,2.023162894487756
"C[C@H]1CC[C@@H]([NH+](C)C2CCN(c3cccc(F)c3)CC2)C1
",2.4978,0.8979102711660001,4.238150531501656
"C=C(C)COc1cccc(C(=O)NCCOC)c1
",2.0177,0.596720926894,1.8768028106072985
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCc2cnn(C)c2)CC1
",0.4299,0.898852654138,3.0018713239991004
"COc1ncccc1COC1CC([NH3+])C1
",0.3797,0.7966836242470001,3.17289026166106
"Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1C
",2.89624,0.6917400839710001,1.8554965581793148
"Cc1cc([C@H](C)NC(=O)[C@@H]2CCCN2C(N)=O)c(C)s1
",2.08524,0.899342098977,3.076678558336612
"O=C(C1=C([O-])C(=O)N(Cc2ccncc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
",3.087,0.535450044249,3.1670194199612034
"CCOc1cccc2s/c(=N\C(=O)c3ccc([N+](=O)[O-])s3)n(CC(=O)OC)c12
",2.9853,0.34000926944700005,2.7172164204023077
"CCN(c1ccccc1C)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
",3.04552,0.821707419944,2.5346825979989607
"CN(Cc1nccs1)Cn1nc(C2CC2)n(C)c1=S
",2.37449,0.79449744715,2.9170338491848953
"O=C(C[C@@]1(O)C(=O)N(C[NH+]2CCOCC2)c2ccccc21)c1ccc(Cl)s1
",1.0813,0.7372601479530001,4.029576085704433
"Cc1c(C(=O)N(C)CCC2CCCCC2)nnn1-c1cccc2cccnc12
",4.16632,0.64343034827,2.5064947241498423
"COC[C@](C)(NC(=O)c1cc(C)c(C)s1)c1ccccc1
",3.65654,0.890872564643,2.883731306736143
"CC(=O)Nc1cccc(COC(=O)c2csc(Cc3ccc(C)cc3)n2)c1
",4.35772,0.618248733059,2.0760778099898687
"Cn1c(CNc2ccc(F)cc2[N+](=O)[O-])nc2ccccc21
",3.2327,0.583465815739,2.0871963100403548
"CC[C@@H]1CC(=O)N(CC[C@H](C)CCS)C1
",2.591,0.692393980517,3.6131430362206345
"Cc1ccccc1CSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@@H]2C(=O)Nc1ccc(F)cc1
",3.05302,0.757492694382,3.6480035877596935
"CC(C)[NH2+]C[C@]1(c2ccccc2Br)CC[C@@H]1C
",3.0886,0.868475180643,4.216938237311643
"CC(=O)CCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",3.1046,0.575839211465,2.4391018909828546
"CC(C)(CNC(=O)C[C@H](c1ccccc1)C(F)(F)F)c1ccncc1
",4.2116,0.814157298721,2.896594440875264
"COCc1cc(NC(=O)N2CC[C@@H](c3ccccc3)[C@@H](C)C2)ncn1
",3.2805,0.911686542871,3.134765281173099
"COc1cccc(O[C@@H](C)CNc2ncccc2C#N)c1
",2.84128,0.876336037419,2.6297351528899893
"CCCNC(=O)[C@H](C)Oc1c(F)cc(C(=O)[O-])cc1F
",0.6218,0.8466455650779999,3.1066754700843813
"COc1ccccc1[C@@H](C)CC(=O)Nc1nccn(C)c1=O
",1.9212,0.920841364504,2.6625278152435694
"C=CCCCN(C)C(=O)Nc1cccc(F)c1I
",3.8602,0.466280498227,2.5898769644534543
"C[C@H](OC(=O)c1cccc2cc[nH]c12)[C@H]1CCCO1
",2.8922,0.8552091878929999,3.311960051458035
"C[C@@H](O)C(=O)N1CCN(CC(C)(C)S(C)(=O)=O)CC1
",-0.6654,0.775883396304,3.05528953406711
"CCOC(=O)C(C(=O)OCC)C(C)(C)C
",1.7749,0.534497018522,2.330210041880841
"C[C@H]1C[C@@H](C)CN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1
",0.9987,0.850288985886,3.634662970468412
"COCC(=O)N1CCC[C@H](C(=O)N2CC(Oc3ccccc3Cl)C2)C1
",1.8146,0.8026711928010001,2.674969032370728
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccccc1N1CCOCC1)C2=O
",2.5985,0.717728764749,3.6219879282715284
"COc1ccccc1NCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
",1.3113,0.6874512725599999,3.241517974834567
"CCn1c(C2CC[NH2+]CC2)nn(Cc2noc(C3CC3)n2)c1=O
",-0.1858,0.851111631528,3.7249985142325754
"Cn1cc[nH+]c1CN1CCN(C(=O)c2scnc2C2CC2)CC1
",1.1311,0.854185602515,3.6270768359108967
"N[C@@H](C[NH+](CCO)CCO)C(=O)[O-]
",-5.0669,0.293348396725,5.569874947625017
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc(Br)o1
",3.00632,0.905616977101,2.0195183594940023
"COc1ccc(N2CC[NH+]([C@H](c3nnnn3Cc3cccs3)C(C)C)CC2)cc1
",1.8937,0.645033103561,3.817704805627399
"COC(=O)c1ccc(/C=N/O[C@@H]2CCCN(Cc3ccccc3)C2=O)cc1
",3.0149,0.442920631878,2.8047018138224704
"CC(=O)c1c(C)[nH]c(C(=O)OCC2=NC(=O)C3=C4CC[C@@H](C)C[C@H]4SC3=N2)c1C
",3.56014,0.586269266726,4.245278581902297
"CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1OCc1ccc(Cl)cc1
",4.5326,0.530831565012,3.1060984587492406
"C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@H](C)c3ccccc3)cc2NC1=O
",3.1605,0.741262573422,3.0921677435052715
"COC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)CCC1CC1
",1.0476,0.745397542724,3.2394181680056398
"Cc1cccnc1CNC(=O)c1ccc(Br)cc1O
",2.78812,0.908146533475,2.046562731623212
"Cc1cccnc1C[C@H]([NH3+])CC(C)(C)C
",1.97922,0.812956132932,3.559090805107891
"O[C@@H](C[NH2+]C1CCCC1)COc1ccc(F)cc1
",1.0714,0.808178281525,3.552194236556245
"O=C([O-])c1cc2nn[nH]n2n1
",-2.1841,0.530830450509,4.3039115025503305
"O=C(NCCc1ccco1)c1cn(C2C[NH2+]C2)nn1
",-1.0383,0.757074109278,3.3227507617063354
"O=C(CC[NH+]1CCCC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
",2.6795,0.8732520139959999,3.922696932852655
"Cc1ccc(C)c(OC[C@H](O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c1
",3.76004,0.696102696208,2.7731056373060965
"O=C1CCC[C@@H](N2CCC[NH2+]CC2)C1
",-0.2328,0.651271620147,4.295010673497052
"C[C@@H]1CC(Oc2cncc(CO)n2)C[C@@H](C)C1
",2.1724,0.8763416208920001,3.436656588375474
"CC(C)Oc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1
",2.5871,0.740454718104,2.8505654607950137
"Cc1cc(C)c(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c(C)c1
",4.69996,0.562359818983,2.4188623661759903
"Cc1ccc2ncc(CN3CCN(C(=O)[C@H](C)O)CC3)n2c1
",0.66772,0.921221028148,2.91456116756021
"CS(=O)(=O)Nc1cccc(C(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)c1
",4.0852,0.614081122116,3.4848139050843323
"O=C(CNC1(c2nccs2)CCCC1)Nc1nncs1
",1.9922,0.8873251245170001,2.953597672836027
"CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)cc1
",2.3334,0.697203788311,2.554580231022239
"Cc1cccc(C)c1NC(=O)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
",4.42574,0.6100736999840001,1.9938637159961097
"COC(=O)c1cccc(C(=O)N2CCOCC2)c1
",0.9456,0.7428224688959999,1.6962407653584304
"[NH3+]Cc1cnn(-c2ccc(Cl)c(F)c2)c1-c1ccccc1
",3.0737,0.784295408645,2.6555813127398618
"COc1ccc([C@@H](O)[C@@H](C)N[C@@H](C)c2cccc(C(F)(F)F)c2)cc1
",4.4867,0.769160212052,3.0336965182868534
"Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCc2sccc2[C@@H]1c1ccccc1
",4.19102,0.6070236966470001,2.8474883933598
"CCN(CC)C(=O)c1ccc(C(=O)N(C)c2ccc(Cl)cn2)cc1
",3.4936,0.8144618490719999,2.124305531262745
"CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
",2.2812,0.5733349775609999,2.1906179887821478
"FC(F)(F)CC[NH2+]Cc1cc(Br)c2c(c1)OCO2
",2.1936,0.8633279776080001,3.663565887530377
"C[C@@H](NC(=O)NCc1coc(-c2ccccc2)n1)c1nc2ccccc2[nH]1
",3.7783,0.488944743591,2.7269859947826944
"C[C@H](Cc1ccc2c(c1)OCO2)[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
",3.57038,0.651089486561,3.555754982922481
"O=C(O[C@H](c1ccccc1)c1ccccn1)c1ccc(Cl)nc1Cl
",4.7298,0.477137410764,2.6808422294244263
"Cc1cc(C)cc([C@H]2CCC[NH+]2CCn2cc([N+](=O)[O-])ccc2=O)c1
",1.7933400000000002,0.669983003671,4.286724402052219
"CNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21
",1.4555,0.898189002669,2.25199271846836
"CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)C1(C)C
",2.7887,0.801739868478,3.4456071586016286
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)C(=O)Nc2cccnc2Cl)C1
",0.493,0.563104618988,4.4401968763510125
"O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1nc(C(F)(F)F)nc1N2
",5.1939,0.424849804509,3.675693147074737
"O=C(c1ccc(Br)nc1)N1CCN(c2ccccc2)CC1
",2.8065,0.779944193665,1.8752721198016518
"Cc1ccc(NC(=O)CSc2ccc(N3CCC(C(=O)N4CCCCC4)CC3)nn2)cc1F
",3.88382,0.623509632599,2.3787484138191743
"Nc1cc(-c2nc([C@H]3C[NH+]4CCN3CC4)no2)ccc1F
",-0.2869,0.7697815120229999,4.945457583762863
"Cc1cc(N(C)C)ccc1NC(=O)NCc1ncoc1C
",2.6791400000000003,0.903426194721,2.5216582092915854
"CCc1cccc2c(C(=O)CC(C)(C)C)c[nH]c12
",4.3492,0.7651363957549999,2.333536619084537
"O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCCCC1
",1.993,0.854589700387,3.238234511942329
"Cc1ccc(C(=O)NCCNC(=O)N2CCC(OCC(C)C)CC2)cc1F
",2.7105200000000003,0.712546367897,2.2580927310687913
"Cc1cc(=O)oc2c3c(c(CCC(=O)OC(C)C)cc12)OCN(Cc1cccnc1)C3
",3.73272,0.429469809104,2.8246173399660335
"C[C@@H](C[C@@H](O)[C@@H]1CCOC2(CCC2)C1)c1ccccc1
",3.8904,0.8728057172920001,3.913101931226436
"COc1cccc(NC(=O)N(C2=NCCC2)c2cc(C)cc(C)c2)c1
",4.54284,0.8543208332369999,2.482911907899286
"CC[C@@H]1C(=O)NCCN1CN1Cc2ccc(F)cc2C1=O
",0.9494,0.915098504732,3.123973809995596
"Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cnc12
",4.18792,0.382749838197,2.2176407078076323
"CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cn1
",4.5331,0.370726236114,3.0105495309021237
"Cc1ccc(C(=O)N2CCN(C(=O)NCC3(C)Cc4ccccc4C3)CC2)o1
",2.86052,0.882468717008,2.5762808138934314
"N[C@@H](c1ccoc1)c1cccc(C(F)(F)F)c1F
",3.4856,0.819818120059,3.0735166130808187
"CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cc[nH+]cc2)s1
",1.7241,0.881653395061,3.7835861011537215
"NS(=O)(=O)NC[C@@H]1CCCN(C(=O)N2CCCC2)C1
",-0.2927,0.7732111741259999,2.793970011541118
"Cc1ccsc1CN(C)C(=O)C(=O)Nc1ccccc1C(C)(C)C
",3.95112,0.827939014858,2.3856029815048103
"O=C(N[C@@H]1CCC[NH+](CCCc2ccccc2)C1)c1ccc2cc[nH]c2c1
",2.5778,0.618728834129,3.832267506834477
"Cc1ccc(-c2nn(Cc3ccccc3)cc2C[NH+](C)Cc2ncnn2C)cc1
",2.25022,0.530424695154,3.4967509594735513
"CCC[NH2+][C@@H]([C@@H](C)CC)[C@@H]1CCCO1
",1.5535,0.6978698121160001,4.735446490844465
"Cc1ccc(C)c(OCCCSc2ncccn2)c1C
",3.96306,0.44187489251,2.2211206536910333
"Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)/C=C/c3cccs3)sc2c1
",4.89162,0.562819874859,3.000120414634031
"CN(CC(C)(C)C[NH3+])C(=O)c1cc([N+](=O)[O-])cn1C
",0.2734,0.628192068102,3.3802765730378614
"CCOC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1
",0.3319,0.7639483230159999,2.164181487903216
"C[NH+](C[C@H]1CCCC(C)(C)[C@@H]1[NH3+])C1CCCC1
",0.8805,0.745332558237,5.37852804282821
"O=C(NCc1cccc(F)c1)c1ccc(C[S@](=O)c2ccc(Br)cc2)o1
",4.419,0.596008861485,2.782086822337281
"CCc1nc(CC)n(CCC(=O)NC(N)=O)n1
",-0.0121,0.7754815542010001,2.504869926322161
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cn1c(=O)n(C)c2ccccc21
",1.5781,0.669631011408,2.9747579707087985
"CCn1cc(NC(=O)c2c(F)ccc(N)c2F)ccc1=O
",1.9809,0.853988954263,2.3665699362216426
"C[C@@H]1C[C@@H](C)CN(C(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1
",4.4739,0.6672700933560001,3.505951226767808
"O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1
",5.3669,0.382379391077,2.1857721759742645
"CC[C@](CO)(Cc1ccc(O)cc1)c1ccccc1
",3.275,0.847156116054,2.5929058605977233
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C)C1
",2.0396,0.655658689642,3.072297644053588
"Cc1ccc(Cn2cc(NC(=O)c3cccnc3)cn2)cc1
",2.88712,0.797612928906,1.883178886032912
"C[NH+]1CCC(C(=O)N[C@@H](c2ccccc2)c2ccncc2)CC1
",1.2119,0.902456225735,3.512840318060816
"C=CCNC(=O)[C@H](C)[NH+](C)C1CCC([NH2+]C)CC1
",-1.3038,0.536154795416,5.5799409309569725
"CSC[C@H](NCc1cccc(C(N)=O)c1)c1ccccc1
",2.9794,0.818099925555,2.441348999043836
"CC(C)CCC(=O)N1CCN(C(=O)c2ncccc2C(F)(F)F)CC1
",2.821,0.827093144584,2.2656100597060544
"C[NH+](C)C1([C@H](O)Cc2cccc3ccccc23)CCCC1
",2.2005,0.886334166292,3.5983682298130666
"O=C(N/N=C/C=C/c1ccccc1)[C@H]1C=C(C2CC2)N=N1
",2.9301,0.64789988359,3.6681023029530415
"C[N+](C)(Cc1ccccc1)C[C@H](O)COc1ccccc1
",2.7029,0.789507121336,2.5763720759669124
"CCN1CCCC[C@@H]([NH3+])[C@@H]1c1cccc(C2CC2)c1
",2.7214,0.8844768386990001,3.5737091423671266
"Cc1ccc(CN2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)cc1[N+](=O)[O-]
",2.46812,0.610825611934,2.57174826352661
"CC[C@H](C)Oc1cccc(NCC(=O)NC)c1
",2.0218,0.798069086379,2.435533646213271
"O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(O)c(O)c1
",3.1285,0.5758180220629999,2.8081170510803433
"C1=NN=C(c2ccccc2)[C@H]1C[NH+]1CCC[C@H](Nc2ccccc2)C1
",2.2507,0.8676838591299999,4.421793993399975
"Cc1ccc(C)c(NC(=O)Cc2csc(N3CCCC3=O)n2)c1
",3.06794,0.926379454004,2.188733855814071
"O=C1/C(=C/c2cccs2)SC(=S)N1c1ccccc1[N+](=O)[O-]
",4.0621,0.34885190995300003,2.4202722405614447
"COc1ccccc1[C@H]1C[C@H]1C(=O)NCC(C)(C)c1ccncc1
",3.2877,0.8717898475839999,2.9971959440090985
"CC(C)CN(C)[C@H](C[NH3+])c1cccnc1
",0.9524,0.794212535476,3.5380684598921306
"CCCC(=O)N1CSC[C@@H]1C(=O)NCC(C1CC1)C1CC1
",2.2404,0.786278287458,3.1832212271605487
"CCC(=O)N(C)c1ccccc1C(=O)NCC(=O)OC(C)(C)C
",2.1309,0.84649230613,2.1779710466182216
"CC1=c2cc(Cl)ccc2=[NH+][C@@H]1C(=O)NC1CCC(N2C=C(C(=O)N3CCCC3)NN2)CC1
",-1.1909999999999998,0.481025888332,4.258209462144729
"C[C@]1(CO)CCC[C@@H]1[NH2+]Cc1ccc(OC(F)F)c(Br)c1
",2.665,0.811312750094,4.277282068611648
"Clc1ccc(-c2nnc(SCc3nc4ccccc4o3)o2)cc1
",4.8235,0.47300205806,2.1884700897159157
"C#Cc1cccc(NC(=O)/C=C(\C)C(C)(C)C)c1
",3.5988,0.6062130453069999,2.5879183106072983
"CCOc1ccc(C(=O)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1Br
",3.95804,0.624403196684,2.157144464956524
"CCn1cc(CNC[C@@H](C)c2nc(-c3ccccc3)no2)cn1
",2.8463,0.721180453436,2.8140786647887146
"COc1ccc(Br)cc1NC(=O)c1nc[nH]n1
",1.8281,0.911583761995,2.6658752356867113
"N#Cc1c([C@H]2CCOC2)cc(-c2cnn(-c3ccccc3)c2)nc1N
",2.89208,0.790329283382,3.0788196390243474
"C[NH+]1CCC[C@@H](C(=O)NNC(=O)CCCc2cccs2)C1
",0.1429,0.695400011264,4.077008434659395
"C[C@@H](C[NH3+])[C@@H](C)[NH+](C)CC1CC1
",-0.8224,0.5683113285320001,5.938972517142337
"O=C(NC[C@@H](O)c1ccc(Cl)s1)C(=O)NC1CC1
",0.8297,0.7296823703829999,2.8400591562519324
"Cc1ccc(C(=O)NCC(=O)N(C)C[C@H](O)C2CC2)cc1C
",1.26254,0.840857318004,2.677958370739752
"C[C@H](Sc1cc(-c2ccccc2)ncn1)C(=O)N1CCCC1
",3.2466,0.631649165283,2.576880274259961
"NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
",1.0565,0.7085362063160001,3.211252694147164
"CCC[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(C[NH+]2CCC(C)CC2)cc1
",1.7447,0.6837057493719999,4.183485114501697
"Cn1cnnc1C1CC[NH+](Cc2ccc(OC[C@@H]3CCCO3)cc2)CC1
",1.3354,0.856988939774,3.9412928001432586
"COc1cc(C(=O)NCCc2nc(C)ncc2-c2ccncc2)ccn1
",2.22312,0.73574463287,2.502775951002123
"O=C1NC(=O)c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21
",1.6711,0.7383187774809999,2.334836950699664
"CC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
",4.7147,0.610354065696,2.015780952085546
"O=C(NN1c2ccccc2CCc2ccccc21)c1ccccc1
",4.2683,0.734775213324,1.9744878419098448
"CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)Cc2ccc(Cl)nc2)CC1
",3.2969,0.7266069024160001,2.486279064230942
"Cc1ccc(NC(=O)NC(=O)CN2C[C@@H](C)O[C@H](C)C2)cc1C
",2.06074,0.898514068026,2.804096675113147
"CC(=O)N1CCN(Cc2cccc(NC(=O)CCCn3cccn3)n2)CC1
",1.3611,0.804290480898,2.3454916423113943
"CC(C)(C)OC(=O)N1CCC(CNC(=O)NCCC2=CCCCC2)CC1
",3.8232,0.7051304162720001,2.4271245368819963
"C[C@@H](C(=O)N(C)[C@H](C)c1cccnc1)n1c([S-])nnc1-c1cccs1
",3.088,0.63622118211,3.8375848416126574
"O=C(COc1ccc2ccccc2c1)N(CC1=CC2=CC=N[C@@H]2C=C1)C1CC1
",4.0852,0.7400879436319999,3.4571475761823964
"CCCC1C[NH+](CCOc2ccccc2N)C1
",0.9624,0.7315459811789999,3.4106281203020945
"CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(F)c(F)c2F)c1
",3.69512,0.7315368511570001,2.167597115684174
"COCC(=O)N1CC(=O)N(c2ccccc2-c2ccccc2)C[C@@H]1Cc1ccccc1
",3.7865,0.598243139921,2.6702898514448328
"COc1cc(C[NH+]2CC[C@H](NC(=O)CSC)C2)cc(OC)c1
",0.3402,0.776272198299,4.183464201190656
"C[C@H](NC(=O)[C@@H](C)N(C)CC[NH+]1CCCC1)c1ccc(Cl)cc1
",1.5162,0.798096648441,4.124539635277982
"Cc1nc(-c2cccc(CNC(=O)[C@H](C)Sc3ccccn3)c2)n[nH]1
",2.97212,0.659265432049,2.7690273840190773
"COCC[NH2+]CCC(C)(C)c1cccc2ccccc12
",2.7173,0.7669122449779999,3.127480167861073
"C[C@H](CO)[C@@H](C)NC(=O)Nc1ccc(-c2csnn2)cc1
",2.3435,0.791885198225,3.1769596211000732
"CCCCN(CC)C(=O)NCc1ccccn1
",2.4132,0.822740674339,2.0109031203020944
"CCN(Cc1cc(C(N)=O)cs1)Cc1cc(Br)ccc1O
",3.3372,0.805873648367,2.490394548814132
"CCCn1c(=O)n(CCC(=O)Nc2cccc(Cl)c2C)c2ccccc21
",4.20362,0.6775076135250001,2.056728541096959
"CC(C)C[C@@H](C[NH3+])C(=O)Nc1ccc2[nH]ccc2c1
",2.0106,0.759488061959,3.2539862669837887
"COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)C3=NNC(=O)CC3)CC2=O)cc1
",1.8565,0.653687370886,3.1409605183240705
"CC(C)[C@H](C(=O)N[C@@H]1CCN(c2ccccc2)C1=O)N1CCCC1=O
",1.5551,0.890009328448,3.108861764689582
"Cn1nnnc1-c1cccc(NCc2nc3c(s2)CCC3)c1
",2.4344,0.800976175372,2.5541555465358705
"CC1(C)CC(=O)C=C(NNC(=O)c2cccc(Cl)c2)C1
",2.8474,0.8363018767370001,2.4656195716152136
"COc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1
",3.8344,0.733837367163,2.019248758012916
"O=C([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Br
",1.3773,0.823728530592,2.3953339772096194
"C[C@H](C(=O)N1CCCC1)[NH+]1CCC(NC(=O)OC(C)(C)C)CC1
",0.5693,0.81223939787,3.869587898838248
"CCOC(=O)CSc1nnc(NC(=O)C(F)(F)F)s1
",1.6941,0.5098713372899999,2.386539441262073
"COc1ccc(Cl)cc1N/C([S-])=[NH+]/Cc1ccc(S(N)(=O)=O)cc1
",0.5916,0.405086326526,3.0848300067872216
"Cc1ccc(C(=O)[O-])cc1S(=O)(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.56842,0.853650514571,4.485074152094928
"Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)n(C)n2)n1
",2.79726,0.698131695028,2.8236535266845064
"CC1(C)CCCC[C@@H]1N1C(=O)c2ccc(N)cc2C1=O
",2.8336,0.62691550672,2.9866591460310765
"O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
",2.4801,0.665322038916,2.056523980460605
"Cc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c1
",3.25864,0.676781185484,3.4629251579561915
"Cc1noc(C)c1NC(=O)[C@]1(C)Oc2ccccc2NC1=O
",2.01974,0.8317433049580001,2.9906771216748425
"C[C@@H](C[NH+]1CCc2nnc(-c3ccccc3)n2CC1)c1ccccc1
",2.1898,0.796684126664,3.839584407992225
"OCc1cc(F)c(OC2CCCC2)c(F)c1
",2.7785,0.856467007376,2.2515546291944872
"CCCc1nc(C(C)(C)NC(=O)c2cc(C)n(C(C)(C)C)n2)no1
",2.94712,0.900525394798,2.85849626552848
"COc1ccc(C(C)=O)cc1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
",2.1347,0.576311791453,2.374622919346093
"CC[NH2+]Cc1ccccc1O[C@H](C)C(=O)NC(C)(C)C
",1.4519,0.8362687372759999,3.4316906611825915
"O=C(N/N=C/c1cccc(F)c1F)c1cccc([N+](=O)[O-])c1
",2.6369,0.533304317975,2.1162714025839837
"O=C1[C@H](Sc2ccnc3ccccc23)CCN1C1CCOCC1
",3.1068,0.857085861311,3.0563376402732825
"CC(C)C[NH+]1CCC[C@@H](C[NH2+]C/C=C/c2ccc(C#N)cc2)C1
",1.08578,0.7369273017579999,5.029287384403856
"C(=Nn1cnnc1)c1ccccc1
",1.1603,0.645811868626,2.3635509926123763
"COc1ccc(-c2csc(NC(=O)c3c(OC)cccc3OC)n2)cc1
",4.0882,0.681345477179,1.9193475767817496
"CNS(=O)(=O)CC(=O)Nc1nnc(Cc2ccc(C)cc2)s1
",0.92502,0.826472632102,2.350925122634424
"CCSc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCCCC2)cn1
",3.2171,0.771159862589,2.5738092344257364
"COc1c(C(=O)N/N=C/c2ccc(C)o2)ccc2ccccc12
",3.51372,0.578760007591,2.166752360386422
"O=C(Nc1cccc2ccccc12)N1CC[NH+](Cc2ccco2)CC1
",2.3654,0.772020202051,3.141474936800344
"N#Cc1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1
",4.02608,0.754899000658,1.8173966835886797
"Cc1nc(Cc2nnc(N)s2)n(-c2ccccc2Cl)n1
",2.25362,0.8040275864409999,2.6116162002497383
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nnc(C3CCCCC3)s2)cc1
",3.8881,0.565220844088,3.199841627519429
"c1nc(Oc2ccc3c(c2)OCO3)c2sccc2n1
",3.2123,0.705715790606,2.3815728301641936
"CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3cccc(OC)c3)ccc21
",3.8316,0.743331978917,2.198529453133938
"CCC[NH2+]C[C@@]1(O)CCCc2ccc(OC)cc21
",1.1925,0.7807098903190001,3.856018949399961
"CC[NH+](CC)[C@@H](CNC(=O)N1CCOCC[C@@H]1C)c1ccccc1
",1.4728,0.835756919763,3.992876939484211
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(-c2cccs2)n(C)c1=O
",3.35712,0.483442484612,2.5915239874893228
"O=C1CCC[C@@H]1[C@H]1CCCCN1C(=O)CC1CCCC1
",3.317,0.779208881145,3.0311102117406783
"O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NO[C@H]1CCCCO1
",3.7756,0.6703429737250001,2.9742472306847585
"CCC[NH2+][C@H]1CC[C@@H]([NH+](C)C(C)C)C1
",-0.196,0.6336274707339999,6.264188751822354
"C#C[C@@](C)(CC)NC(=O)Cc1ccccc1
",2.1472,0.7687204770280001,2.672151895918041
"CCc1ccccc1NC(=O)C[C@@H]1SC([N-]c2ccc(N(C)C)cc2)=NC1=O
",4.347,0.7559361269789999,3.630946837587864
"Cc1ccc(-c2n[nH]cc2C[NH+]2CCC(c3noc(C)n3)CC2)o1
",1.63204,0.766729914565,4.166054342451556
"O[C@H](CN[C@@H](Cc1cccc(F)c1)c1cccc(F)c1)c1ccncc1
",3.9668,0.651587777118,2.894909995998578
"C[C@@H](CCO)S[C@@H]1CC[C@@](C#N)(NC2CC2)C1
",2.05738,0.764998361556,4.347493345610534
"C[C@H]([NH2+]C1CCN(c2nccs2)CC1)[C@H](O)c1ccc(F)c(F)c1
",2.0756,0.868116927827,4.0396871204796865
"Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1C
",4.60194,0.663400318683,2.0218176622428814
"O=S(=O)(Cc1ccccc1)C[C@H]1CCCCO1
",2.1705,0.829457643589,2.496310626072317
"CCSc1ncc(CN2C[C@@H]([NH3+])C[C@H]2C(=O)NC(C)C)cn1
",0.298,0.594014890707,3.9111573265211694
"C[C@H](SC[C@H](C)CO)C(=O)c1ccc(Cl)cc1Cl
",3.9262,0.782119848941,3.093762163296064
"Cc1ccc(C(=O)Nc2ncc(Cc3cccc([N+](=O)[O-])c3)s2)o1
",3.79582,0.544111547158,2.3040097270669424
"COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1
",1.909,0.915400504789,2.8197633296137887
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc3[nH]ccc3c2)c1
",2.9859,0.744968288461,2.0570910155773827
"CC(C)[C@@H](NC(=O)CN(C)c1ccc(C#N)cn1)C(=O)N(C)C
",0.61848,0.8458922367120001,2.9688753785716298
"COC[C@](C)(NC(=O)[C@@H](C)Cc1c(C)nn(C)c1C)c1ccccc1
",2.89354,0.8340660862129999,3.3247684485939133
"CCSc1ccccc1C(=O)Nc1nc2c(OC)ccc(Cl)c2s1
",5.3226,0.589153184447,2.2027027134922825
"CCCN(C(=O)[C@@H](C)Nc1ccc(C)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",2.87452,0.8268635608949999,3.1461718194006747
"CC(C)Cn1c(SCc2cc(=O)c(O)co2)nnc1-c1ccco1
",3.1452,0.675126776082,2.711768776840696
"CC(C)OP(=S)(OC(C)C)OP1OCC[C@H](C)O1
",4.1298,0.660474198022,4.591215612295889
"COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)C3CC3)ccc2C1=O
",4.3893,0.403382216753,2.388216844574304
"CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4cc(C)ccc4C)c(=O)n3c2c1
",3.58524,0.463429568123,3.0871040144589994
"C[C@@H](O)[C@H]1NC(=O)[C@H]2Cc3ccccc3CN2C1=O
",-0.1809,0.759521445458,3.2935494249858763
"CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)c1
",1.1739,0.480654928994,3.552513031259359
"C[NH+](C)CCn1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cn1
",0.8415,0.612070009491,3.1106496630837235
"NC(=O)CC[C@H]1CCC[NH+](CN2CCCCC2=O)C1
",-0.4832,0.7344566245899999,4.412783501341487
"C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(-c2cc[nH]n2)cc1
",3.1419,0.752762936981,2.469528566386737
"C[NH+]1CCC[C@@H](CNC(=O)N2CC[C@H](CSc3ccccc3)C2)C1
",1.7349,0.8015512385570001,4.188930154619944
"Cc1nc(C[NH2+][C@H]2c3cccc(F)c3CC[C@@H]2C)c(C)s1
",3.2860400000000003,0.91048531241,4.238980742351702
"C/C=C(/C)C(=O)Nc1cccc(C[S@@](=O)C2CCCCC2)c1
",4.1727,0.7955826434469999,3.0670430534162905
"COC(=O)[C@@H](C)Sc1cnc2ccccc2n1
",2.2834,0.6169966107399999,2.633738883529146
"CCOc1ccc(S(=O)(=O)NC[C@H](O)c2ccc3c(c2)CCO3)cc1
",2.0321,0.790032520652,2.5929972106712977
"Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O
",3.3154,0.6712258532080001,2.238608186172909
"COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C
",5.10804,0.452495605876,2.564574824662333
"Cc1cc(F)cc2c1NC(=O)[C@]21NC(=O)[C@@H]2CCCCN21
",1.22332,0.763865626162,4.160829054470539
"COC(=O)[C@@H](CNC(=O)C(C)C)Oc1ccc(F)cc1
",1.5183,0.811549257127,2.546788097080027
"C[C@H](O)CN(C)C(=O)N[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1
",4.105,0.804491072583,2.8659076881473133
"COc1ccccc1CNC(=O)c1ccc(C(C)C)cc1
",3.7486,0.8809187804240001,1.5486999437698492
"CCOC1CC[NH+]([C@H]2CC[C@@](NC)(C(=O)OC)C2)CC1
",-0.2461,0.707539841106,4.904395499728552
"[N-]=[N+]=NC[C@@H]1CN(Cc2ccccc2)CCO1
",2.1977,0.454936423172,2.798306883529147
"CCOC(=O)C1=NS[C@@H]2C(=O)N=CN=C12
",0.0304,0.504001902067,4.342470255657341
"CC[C@]1(Cc2ccn(C3CCCC3)n2)CCCCC[NH2+]1
",2.8269,0.895216116616,4.120320821982244
"COc1cc(OC)cc([C@@H]2CCN(Cc3nc(C)cs3)C2)c1
",3.45822,0.8273591209829999,2.70200225228194
"COc1cccc(CN2CC3(CC[NH+](Cc4ccoc4)CC3)CC2=O)c1
",1.8858,0.896533215778,4.0499795239457725
"COc1ccc(NC(=O)CCN2CCn3c(nn(C)c3=O)C2)cc1
",0.4348,0.877619344953,2.373476695392732
"CC[C@@H]1CC[C@H](n2c(CCCl)nc3cnccc32)[C@@H]1C
",4.2098,0.7587708250570001,3.663710601197765
"C[C@H](NC(=O)[C@H](C)[NH+](C)Cc1ccc2ccccc2c1)c1ccccc1
",3.1204,0.6965044962379999,3.586395298662044
"Cc1cccc(N)c1NC(=O)c1cc(F)cc(Br)c1
",3.73112,0.8039031947830001,2.007248647666529
"O=C([O-])[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C1
",0.3129,0.829777037068,3.6781866571600266
"NC(=O)CC[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)C1
",0.3079,0.6271803690609999,3.840429461735869
"C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1ccc(C)cc1)C2
",2.72642,0.8094945599850001,2.978220231615897
"CC(C)c1nn(C)c(Cl)c1CN1CCCN(c2ccccc2C#N)CC1
",3.78088,0.795612932283,2.512906201792429
"Cc1cc2nc(SCCC(=O)Nc3ccccc3Cl)[nH]c2cc1C
",4.95404,0.606359694398,2.142496378650652
"Clc1cc(Cl)cc(NCc2ccccc2)c1
",4.6055,0.803653536069,1.5833625221710736
"Cc1occc1C(=O)NN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S
",3.68242,0.5238730334699999,2.593900587212646
"Cc1ccc(CC(=O)NCCc2nnc3n2CCC3)cc1
",1.43412,0.912621477337,2.1096398373300254
"C[C@@H]([NH2+][C@@H]1CC[C@H]([NH+](C)C)C1)[C@H](C)c1ccccc1
",0.8076,0.796200350281,5.240314232547104
"Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N(CC(C)C)C1CC1
",1.98202,0.861204322271,3.3056907010595857
"CS[C@@H]1CC[C@@H](NC(=O)c2ccc(OCc3ccccn3)cc2)C1
",3.6745,0.846469605909,2.909509706129331
"O=C(Nc1nc2c(s1)CCCC2)c1cc(Cl)c2c(c1)OCCO2
",3.6988,0.871858956745,2.3955774308383564
"CC(C)[C@H](NC(=O)c1ccc2cc[nH]c2n1)C(=O)Nc1nccs1
",2.4125,0.662255693004,2.9486874586197835
"CCOC(=O)c1ncoc1-c1ccccc1SC
",3.2402,0.6158388059009999,2.4357013988425944
"O=C(c1ccccc1CSC1=NCCS1)N1CCC[C@@H](O)C1
",2.6195,0.918976180553,2.994157918490732
"Cc1noc(C2CC[NH+](CCCS(=O)(=O)c3ccccc3)CC2)n1
",1.00432,0.8529274888609999,3.5235518675351685
"COC(=O)/C=C1\S/C(=N\c2ccccc2OC)NC1=O
",1.6026,0.682102123674,2.9549611250617684
"Cc1ccc([C@@H](C)NC(=O)c2c(Cl)cccc2Cl)o1
",4.38582,0.874242899173,2.498831304384705
"C[C@@H](NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1)c1cc2ccccc2o1
",4.3133,0.4056229229860001,2.8242745562250158
"Cc1[nH]c(=O)sc1S(=O)(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",-0.27808,0.760025967761,3.7440536168456298
"CC(C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1c(O)ccc3ccccc13)N2
",5.0586,0.48136124155,3.531678726559996
"CN1CCO[C@@H](c2noc(C3=C4CCC[C@@H]4SC3=N)n2)C1
",2.10287,0.905245166718,4.335735849539597
"O=C(NCc1ccc(O)c(Br)c1)C(=O)Nc1ccc2c(c1)COC2
",2.4398,0.701695554514,2.3516893650759907
"COCCNC(=O)CNc1cc(Cl)c(Cl)cc1Cl
",2.8213,0.623046790027,2.0205344212823384
"COc1cccc([C@@H]2Nc3c(C(=O)N4CCCCCC4)cccc3[C@H]3C=CC[C@H]32)c1O
",5.2435,0.64471526349,3.4429606146718843
"O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(C2SCCS2)cc1
",4.2541,0.816136582461,2.262946372580544
"O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NC1CCCC1
",1.9305,0.8174717077410001,2.1587904506455686
"C[C@@H]1OCC[C@@H]1[C@H](O)c1ccc(C(C)(C)C)cc1
",3.4425,0.850175247106,3.427002415554337
"C[C@H](CC(N)=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
",2.7738,0.762214462344,4.239829806380449
"O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccccc1F
",3.64,0.664454637592,1.8361251116823265
"CCCCn1c(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nc(C)c1C
",2.08394,0.743406528921,3.2335517010574812
"CCc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(N(C)C)c(C)c2)cc1
",3.4393199999999995,0.792728257553,2.512335810653875
"Cc1cc(C)c(CS(=O)(=O)[C@H](C)C(=O)Nc2cc(C)ccc2C)c(C)c1
",4.1707,0.822075662315,2.6814663396472334
"O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@H]1CCOC1
",1.0084,0.8750839757629999,2.7523824377215007
"C[C@H]1CN(C[C@@H]2CN3CCC[C@@H]3CO2)CC[NH2+]1
",-0.8829,0.7127215769670001,4.696556415986967
"COC[C@H](C)Nc1ncnc(Nc2cc(F)ccc2F)c1N
",2.5274,0.758924124726,2.8220695554705535
"Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(C)nn3Cc3ccccc3)c2)cc1
",4.62564,0.404683674551,2.2323940731922463
"C[NH2+]C[C@H](C)C(=O)N1CC[C@@](C(=O)[O-])(C(F)(F)F)C1
",-1.6534,0.7114884822249999,4.809418404533532
"CC(=O)Nc1ccc(NC(=O)[C@H](Sc2ccc(C)cn2)C(C)C)cc1
",4.10382,0.734856658056,2.638781062948844
"COc1ccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2F)cc1
",4.1041,0.6087088809969999,1.729449166192218
"O=S(=O)(c1cccc(/N=C/c2ccccc2O)c1)N1CCOCC1
",2.1637,0.8635184924539999,2.2895926702107534
"O=C1CCC(=O)N1CCNc1c(F)cc([N+](=O)[O-])cc1Br
",2.0573,0.495225795489,2.5304112317682015
"C/[NH+]=C(/NCCOC[C@@H]1CCCO1)N1CCC(C)CC1
",-0.4301,0.424055785107,3.6599286806344047
"c1ncn(C2CC[NH+](Cc3cc[nH]c3)CC2)n1
",0.0262,0.806147484332,4.380997803560014
"CC(C)Cn1cnnc1[C@@H]1CCCN1C(=O)Cc1ccccc1Cl
",3.4937,0.813651918683,2.8695037482125443
"CCN(C[C@H](C)C#N)C(=O)C[NH+]1CCCN(c2ccccc2C#N)CC1
",0.66146,0.828975292096,4.309443745208272
"Cc1ccc(S(=O)(=O)C[C@H](O)COc2ccc(F)cc2Cl)cc1
",3.00112,0.852849772229,2.506058228508577
"COc1cccc(N2CCC[C@H](NS(=O)(=O)CC3CCC3)C2)c1
",2.3835,0.8655832607520001,2.6790314829464474
"Cc1ccc(C)c(OC[C@@H](O)C[NH+]2CC[C@](O)(C(F)(F)F)C2)c1C
",0.93356,0.753219563046,4.619548320828735
"COCCc1ccc(OS(=O)(=O)Cc2cccc(C)c2)cc1
",3.09272,0.7265802670829999,2.0371714961445733
"Cc1ccnc(NNC(=O)[C@@H]2CCCOC2)c1
",1.2597200000000002,0.783213984733,2.8626855083329144
"Cc1ccc(OCC(=O)Nc2ccnn2CC(C)C)c(C)c1
",3.1734400000000003,0.878548932352,2.121349082281336
"Cc1cccc(/C([O-])=C(/C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1
",1.9305,0.5216344639130001,2.554271526300063
"COc1csc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c1
",2.1931,0.911690377403,2.8843551286233886
"CCCN(CCC)C(=O)Nc1cc(Cl)c(OC)cc1OC
",4.0111,0.7975280526809999,2.0519828916872296
"Cc1cccc(NC(=O)[C@H](C)N2CC[NH+](Cc3cccnc3)CC2)c1C
",1.42614,0.86370816485,3.572913641464101
"COC(=O)c1ccc([C@@H]2[C@H]3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1
",5.3995,0.449958677774,3.741113512691116
"CCc1nnc2n1CCN(CC(=O)N[C@@H]1CCCc3ccccc31)C2
",1.8499,0.929419832424,2.864061999403693
"C[NH2+][C@H]1CC[C@@H](C(C)C)C[C@H]1Cc1nccs1
",2.3197,0.877793205288,4.635807339063888
"NC(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2ccccc2)c1
",2.957,0.872294415573,1.8146146977151056
"CCS(=O)(=O)C[C@H](C)[NH+](C)Cc1ccc(F)c(Cl)c1
",1.317,0.870239280922,4.164862988520973
"C[C@H](Oc1ccccc1Cl)C(=O)N1CCC[C@@H]1C(=O)[O-]
",0.8482,0.838716763686,3.10729235787041
"O=C(N[C@H]1C[C@H]2CCCc3cccc1c32)c1ccc2c(c1)C(=O)NC2=O
",2.8649,0.815048374663,3.258068765229348
"CN1/C(=C\C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)C(C)(C)c2ccccc21
",4.02237,0.6731914040260001,3.259555087051897
"COc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC
",2.34362,0.766544399464,2.5717224499015483
"C[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCCC[C@H]1C
",2.4144,0.894562545437,2.705228817970289
"CCOc1cc(C(=O)NN2CCOCC2)ccc1OC
",1.0709,0.8857558033859999,2.0263951476181585
"CC(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
",2.9844,0.398399495563,2.147674117069758
"Cc1ccc(-n2nnnc2SCc2ccccc2Cl)cc1
",3.91642,0.661538280045,1.9155281097133783
"CCOC[C@@H](O)[C@@H]1CN2CCC[C@@H]2CO1
",0.247,0.7472204570190001,3.834536040606856
"CNC(=O)c1cccc(C(=O)NCc2cn(-c3ccccc3)nn2)c1
",1.5569,0.747176233443,2.0135377746381806
"COC(=O)[C@@H]1CCCCN1CC1(CO)COC1
",0.0228,0.725532610361,3.12039387534584
"CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC2(C)C)c1
",3.5894,0.806917209516,2.664005999177929
"Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c(Cl)c1
",3.23372,0.739275024117,3.2013319579706736
"Cc1ccc2nc(C)c(C)c(C(=O)N3CCC4(CC[C@@H](CNC(=O)C5CCCCC5)O4)CC3)c2c1
",5.01036,0.644023172708,3.5777845123203527
"NC(=O)Nc1ccc(C(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1
",2.7317,0.797341042208,4.148654849970018
"CCc1nn(C)c(CC)c1CNC(=O)Nc1cnn(C(C)(C)C)c1
",2.8181,0.8778357189429999,2.8764129223332144
"C[C@@H]1CC=CC[C@H]1COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",3.2328,0.574542552265,3.302066400533148
"COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCC[C@H](C)C2)c1
",2.2459,0.7198447740100001,2.6160659448394465
"CCOC(=O)N1CCN(Cc2c(O)ccc3c2O/C(=C/c2c(Cl)cccc2Cl)C3=O)CC1
",4.5893,0.620884486016,2.60868789624209
"O=C1N[C@]2(CCC[NH+](Cc3ccccc3)C2)Nc2ccccc21
",1.4171,0.793696834638,4.525055078934897
"CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](O)C1
",2.1057,0.876867866976,2.7417281574272785
"C[C@H](CCc1ccco1)NC(=O)c1ccc2c(c1)NC(=O)CS2
",3.0749,0.873037589624,2.837287599137948
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)[C@@H]1C[C@@H]1C1CC1
",0.3670000000000001,0.7260169544339999,4.777981364414124
"CS(=O)(=O)N1CCC(C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
",0.9628,0.856357820334,3.886531586622216
"O=C(CCN1C(=O)CCc2ccccc21)NCc1cccc2cccnc12
",3.2205,0.7490465182580001,2.151379126394982
"O=C(CCC(F)(F)F)N(Cc1ccccc1)c1ccccn1
",3.9573,0.808763505204,2.147592339817029
"CC[NH+](CC)C[C@H]1CCN(C(=O)[C@@H](C)c2ccc3ccccc3c2)C1
",2.7165,0.855804970534,3.8023432876736383
"O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",2.7773,0.635254816837,2.906328312983294
"Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)Nc1ccc(F)cc1
",3.34532,0.77342029073,2.3119863532334985
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)Oc1ccccc1C#N
",2.98508,0.8094360341869999,2.5805004173727646
"CCCn1ncnc1C[C@@H]([NH2+]C)[C@@H]1CN(C(C)C)CCO1
",-0.0984,0.786810237843,4.248654275598117
"Cc1cc(Br)ccc1N[C@H]1CCOC2(CCC2)C1
",4.27112,0.844631174385,3.3482867262016733
"O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1
",4.0807,0.581248653204,1.792736453727798
"COc1ccccc1N1CC[NH+](C/C([O-])=N/c2nnc(C3CC3)s2)CC1
",0.2195,0.593224877033,3.878023951002122
"C[C@@H](CCCl)C[NH2+]C[C@@H]1CSc2ccccc21
",2.7043,0.7831155677480001,4.451369794811893
"CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCc1ccccc1C
",4.803719999999998,0.49250662946,2.2177972168987488
"CC(C)c1nsc(N[C@@H](CO)C(C)C)n1
",2.0903,0.814810518657,3.275036958954044
"COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1C
",4.9168,0.5311472304020001,2.488562094871961
"C[NH2+][C@]1(C(=O)OC)CCC[C@H](Sc2nc(C)n[nH]2)C1
",0.25282,0.793555636881,4.958770100277142
"Cc1ccccc1-c1nnc(CS(=O)(=O)c2ccc3ccccc3c2)o1
",4.17212,0.5220598828190001,2.1507384125405835
"C[C@H]1CCC[C@@](C[NH3+])([C@](C)(O)c2ccccc2Cl)C1
",2.9859,0.870816159517,4.172776978854359
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3nc(C)c(C)s3)ccc21
",1.71304,0.6994687210100001,2.4469642796549036
"O=C(NCc1ccccc1F)c1csc(C#CCCO)c1
",2.5511,0.851247328028,2.477307466586016
"COc1ccc(S(=O)(=O)NNC(=O)c2ccc(C)cc2)cc1
",1.62692,0.82715874898,1.7075624492422428
"CCN(CC1CC1)C(=O)Nc1ccc(C(=O)NC2CC2)cc1
",2.8426,0.842429312956,1.9321970015751544
"O=C(COC(=O)c1ccc(F)c(F)c1)N[C@@H]1CCCc2ccccc21
",3.3154,0.8498176804350001,2.4252442312563467
"CS(=O)(=O)c1ccc(-n2nnnc2CN2CCN(Cc3cccc4ccccc34)CC2)cc1
",2.5368,0.434604284541,2.273681430013504
"COc1ccc(NC(=O)C(=O)NC2CC2)cc1C
",1.22072,0.799800333733,1.7953055358820222
"CC(C)Cc1ccc([C@H](NC(=O)[C@@H]2COCCO2)C2CC2)cc1
",2.8678,0.8707675683299999,3.1111131079111183
"CCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4c(F)cccc4[C@@H]3C2)cc1
",3.9781,0.731081247952,2.8424534900618443
"CCCc1nnc(NC(=O)N2CCC(C)CC2)s1
",2.7544,0.911701197597,2.232423570788296
"CCCC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)OC)CC1
",2.4504,0.840132464747,1.85451500835282
"C[C@@H]([NH2+]C1CCCCCC1)c1ccc([N+](=O)[O-])cc1
",2.942,0.510847900806,3.5283904759823366
"COC(=O)c1cccc(C(=O)NNC(=O)COc2ccccc2Cl)c1
",1.9666,0.629587680878,1.8291628845282908
"C[C@@H](NC(=O)CC1(O)CCCCC1)c1nc(-c2ccc(Cl)cc2)no1
",3.6525,0.823520893266,2.8928210459909103
"O=C([O-])CCS(=O)(=O)[N-]c1c(Cl)cc(Br)cc1Cl
",2.2309,0.791856053081,4.10514406756311
"CCN(CC)C(=O)c1cc(F)cc(F)c1
",2.4468,0.754515352098,1.8824011957269955
"CCc1nc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)n[nH]1
",-0.3049,0.7350969609100001,5.7426688747316925
"CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
",3.5875800000000004,0.568381874155,2.3168016736579773
"NS(=O)(=O)c1ccc(CCNC(=O)NCC2CC2)cc1
",0.5857,0.729320442677,1.9210629282585696
"CCC[NH2+][C@@H](CC)[C@H](C)c1cccc(OC)c1
",2.5507,0.771801069142,3.9600861914851295
"CO[C@@H](C)c1noc(-c2nn(-c3ccccc3)cc2[O-])n1
",1.7033,0.7302538586120001,3.4293066913515293
"CC[NH+]1CCC[C@@H]1CN(C)S(=O)(=O)CCO
",-1.6925,0.628063671148,5.057225489933338
"C[C@H]([NH2+][C@H]1CC[NH+](Cc2ccccc2)[C@H](C)C1)[C@H](O)c1ccc(Cl)cc1
",1.9613,0.714403783792,4.945944526377397
"CS(=O)(=O)NCCCNC(=O)c1cc2c([nH]c1=O)CCCC2=O
",-0.4370000000000001,0.6281671740429999,2.500643069677132
"c1ccc2c(c1)CCC[C@H]2CNn1cccc1
",3.1517,0.8386604128890001,3.1170320961988294
"CNC(=O)c1cc([N-]S(=O)(=O)c2cc(F)ccc2C)ccc1Cl
",3.54122,0.8892178531460001,3.0791789789291686
"CC(C)(C)[C@H](OC(=O)CCc1ccsc1)C(F)(F)F
",4.2009,0.747139695212,3.137460014443876
"Cc1ccc2c(c1)=[NH+][C@H](SC[C@@H](O)c1ccccc1)[NH+]=2
",-1.84058,0.6568754126959999,4.49963567593166
"COCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(C)cc3)S[C@@H]21
",0.75122,0.572732555271,3.8972606201318456
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nncs1
",1.9312,0.8889179275390001,2.4421985818339262
"COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccc(Cl)cc32)cc1
",4.97284,0.516482099609,2.713853750221085
"CCC[NH2+][C@H]1CCC[C@@H](N2CC[C@H]([NH+](C)C)C2)C1
",-0.5102,0.706386177385,5.643229712627012
"CCO[C@@H]1C[C@H](NC(=O)N(C)C2CCS(=O)CC2)C12CCC2
",1.8866,0.8625320953569999,4.527511595422874
"CC[NH2+]Cc1cc(F)c(O[C@H](C)C(=O)OC)c(F)c1
",0.9884,0.79823498444,3.7772696615026993
"Cc1ccc(NC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1
",2.56702,0.870483287168,1.871999237556452
"C[NH+](C)[C@H]1CC[C@@H]([NH2+][C@@H]2CCc3ccccc32)C1
",0.3029,0.783392236715,5.321854112209331
"CCCCN(CC(N)=O)S(=O)(=O)c1cccc(C#N)c1
",0.8343799999999999,0.816880900476,2.2114311800068207
"C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(N2CCOCC2)cc1
",0.8909999999999999,0.653942244713,3.2822419899847795
"Cc1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)n1
",5.51092,0.500302241806,1.976264423376481
"CCOC(=O)N1c2ccccc2C[C@H]1C
",2.5941,0.7030156946230001,2.3697625633496493
"CC[C@H](C)N(CCOC)c1ncnc(OC)c1N
",1.3187,0.799594950942,3.1485825471467517
"O=C([O-])[C@H]1CCCCN1C(=O)c1nc(C2CC2)n[nH]1
",-0.5733,0.8185001071950001,3.527871027506285
"CCCN1CCO[C@H](c2ccc(C)cc2C)C1
",3.0867400000000003,0.785439816536,2.577064845067607
"CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
",2.7239,0.77828324615,2.4899883224618247
"COCc1cccc(O[C@H]2CC[C@@](C#N)(NC(C)C)C2)c1
",3.02468,0.864405193351,3.4720375872017684
"O=C(NCCN1CCOCC1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]21
",0.7585,0.843244690704,4.389457538699304
"COCCN(Cc1ccncc1)S(=O)(=O)c1ccc(F)cc1F
",2.1971,0.776209000262,2.2047215037430643
"CC[NH2+][C@@H](C(C)C)[C@H](C)c1cc(C)ccc1C
",3.01484,0.797724504745,3.9897790883754727
"c1cc(N2CCCCCC2)ccc1C[NH2+]Cc1csc(C2CC2)n1
",3.6645,0.8454589737549999,3.0283615147159124
"Cc1cccc(OCCNC(=O)[C@@H](C)N2CCc3c([nH+]cn3C)C2)c1
",1.08942,0.809540188891,3.622901436023412
"SC[C@@H](C[NH+]1CCCSCC1)c1ccccc1
",1.7218,0.793664255766,4.612755703760088
"COC(=O)c1cc(=O)[nH]c(SC)n1
",0.2784,0.43142204874,2.6801641456132224
"CNC(=O)c1ccc(N[C@H]2CCCC[C@H]2C)c([N+](=O)[O-])c1
",2.945,0.653475312039,2.8138319359856547
"CCc1ncc(C(=O)N2CCCCC2)c(-c2ccc(OC)cc2)n1
",3.3407,0.849030800635,2.1084508641906883
"C[C@@H]1SCCC[C@@H]1Nc1cccc(C(=O)NC2CC2)c1
",3.2748,0.878958634368,3.1156602047603634
"COCc1c(C(=O)Nc2cc(C)cc(C)c2)oc2ccccc12
",4.44834,0.741009370378,2.0643485303702835
"O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CC(c2nc(-c3ncccn3)no2)C1
",2.1589,0.633499508597,2.9921738836217706
"CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)cc1
",4.18012,0.414955543621,2.2198892654999387
"CCn1c(C)cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1C
",3.45238,0.886187475319,2.1620721316990306
"Cn1ccs/c1=N\C(=O)CSCc1ccncc1
",1.8423,0.86347544389,2.6505657218499032
"Nc1cnn(-c2ccncc2)c1C1CC1
",1.7269,0.808877047472,2.4856765892869235
"COc1ccc2[nH]c3c(=O)n(CCc4ccccc4OC)cnc3c2c1
",3.1377,0.5928319756629999,2.219323027925199
"O=C(NC[C@](O)(c1cccs1)C1CC1)c1cccc([N+](=O)[O-])c1
",2.6839,0.625543441787,3.013787315047038
"COc1ccc(C(=O)c2ccc(O)cc2)cc1
",2.6318,0.818599984855,1.4495021587636339
"CCN(Cc1ccccn1)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1
",3.8872,0.8113042314740001,2.8276187208645296
"Cc1ccc(C)c(SCc2cc(=O)n3cc(Br)ccc3n2)c1
",4.3661400000000015,0.611129705174,2.3637464341098333
"Cc1cc2oc(=O)cc(CN3CCC[C@@H](CN4CCOCC4)C3)c2cc1C
",2.95404,0.7673298067300001,2.8096402753609304
"Cc1cc(N2CCCC2)ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1
",3.89562,0.5930906447559999,2.3025251203223576
"CC[C@@H](Cc1ccccc1)NC(=O)[C@@]1(C)CC1(Cl)Cl
",3.7078,0.802193090197,3.0000430790187105
"Cc1ccc(CNC(=O)c2ncccc2C(F)(F)F)c(C)c1
",3.64724,0.91541589778,2.126924126417526
"CN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
",3.5916,0.606457550155,2.2952921600472784
"Cc1ccc(Cl)c(NC(=O)Nc2ccccc2F)c1
",4.43152,0.802055828829,1.6003874050629785
"O=C(Nc1ccc(F)cc1I)[C@H]1CCCOC1
",2.7954,0.829161612536,2.646211960452224
"Cn1cc(C(N)=O)c(NC(=O)CC2CCC(c3ccccc3)CC2)n1
",2.8216,0.8708565458930001,2.346708657628429
"Cc1ccc(C)c([C@@H](C)N(CC(=O)[O-])CC(F)(F)F)c1
",1.97864,0.836270676322,3.37047951719837
"Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)nnc2n1
",2.75714,0.598250511954,3.110720129192722
"C=CCN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1Br
",1.0996,0.451553120529,3.126951964453452
"Cc1cc(C)c2c(=O)c(CN(C)C3CC[NH+](C)CC3)c(C)[nH]c2c1
",1.56226,0.905916150535,3.653365671122885
"Cc1ncccc1NC(=O)[C@H]1CNc2ccccc2O1
",2.20162,0.879525547848,2.7577849140561543
"COC(C)(C)c1noc(CCNS(=O)(=O)c2ccccc2)n1
",1.4721,0.836434749501,2.4511009107807027
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccccc1[N+](=O)[O-]
",1.5753,0.669836683457,2.6878670457011062
"C[C@H](Nc1ncnc2nc(N)ccc12)c1ccc(F)c(F)c1
",3.0583,0.768172075399,2.8352361055254693
"Cc1nn(C)c(C)c1[C@@H](C)NCCc1nc2c(F)cccc2n1C
",2.95604,0.7753862754269999,2.997758252531753
"CCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
",3.7934,0.8114026307019999,2.669410742351703
"COc1ccccc1[C@H]1c2c(oc3c(ccc4ccccc43)c2=O)C(=O)N1CCN1CCOCC1
",3.8322,0.40015852078,2.9222714323512204
"Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1
",3.94032,0.490910034317,1.9196878962420902
"O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",3.8045,0.62660285192,3.07659047500996
"Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CN3CCOCC3)c2C)cc1[N+](=O)[O-]
",2.09306,0.4571359768410001,2.457699109555413
"CCC1C[NH+]([C@H]2COC[C@@]2(C)C(=O)[O-])C1
",-1.9339,0.6305241310499999,5.457909086877296
"Cc1cccc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1O
",3.19162,0.7374261242389999,2.2091425029866745
"Cn1cc[nH+]c1N1CCN(C(=O)C=C2CCSCC2)CC1
",0.9412,0.775142256594,4.010174263559534
"C[C@H](CN1CC[NH+](C)CC1)OC(=O)c1ccc2c(c1)OCO2
",-0.2091,0.8061667580940001,3.806149505029192
"Cc1cc(C)n([C@@H](C)C(=O)NC2CC[NH+](Cc3cccc(O)c3)CC2)n1
",1.13024,0.7608841219339999,3.9355869334072566
"CC[NH+]1CCN([C@@H](C)CNC(=O)C(=O)Nc2ccc(Cl)cc2)CC1
",0.0036,0.671755286084,3.679485817504096
"CC1=NN(C(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2)[C@@](C)(O)C1
",2.1478,0.8701855151960001,3.2342866123000835
"C[C@@]12CC3CC(C(=O)Cl)(C1)C[C@](C)(C3)C2
",3.7484,0.604706255079,5.396226038878896
"Cc1ccn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4F)c3)nc2c1
",3.73852,0.466439223095,2.2714736153056356
"CCc1ncc(CNCc2ccc(C[NH+]3CCCC[C@H]3C)cc2)s1
",2.9526,0.8010353025589999,4.1342910248106515
"CC[C@@H](CCO)CNc1nc2ccc(N)cc2s1
",2.699,0.699144283137,2.9187918000786937
"CCCNC(=O)[C@H](C)[NH2+][C@@H](C)CCC
",0.6531,0.63537035815,4.135250555844519
"COC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
",4.4722,0.5042147390389999,2.0213051480516477
"O=C(NCCCCn1cc[nH+]c1)NCc1ccc(Br)s1
",2.4058,0.7341795502089999,3.4193221614391818
"Cn1nccc1C(=O)Nc1nc2ccccc2n1CC[NH+]1CCOCC1
",-0.0628,0.692203967184,3.5330701777227715
"Cc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCCC2)c(C)c1
",3.52286,0.820752243111,2.6193450823304905
"C[C@@](O)(C[C@@H]1CCCN(S(C)(=O)=O)C1)c1cccc(F)c1
",2.0949,0.92927244433,3.1936592848618237
"CCCN(C(=O)c1ccncc1F)C1CCC([NH3+])CC1
",1.626,0.918671646574,3.0750468393474817
"COc1ccc(C(=O)OCC(=O)NCc2cccc(C)c2)cc1
",2.47682,0.8315266011239999,1.6011797729738326
"COc1ccc(CN(C)C(=O)NC2CC[NH+](CCN(C)C)CC2)cc1F
",0.5846,0.755578992401,3.426633335617507
"Cc1[nH]c(=O)c(C(=O)OC[C@@H]2C[C@H]2C)cc1-c1ccccc1
",3.16312,0.8694482767649999,2.9594748548944345
"Cc1oc(-c2ccccc2)nc1C[S@@](=O)Cc1nc2ccccc2s1
",4.70862,0.4892019926,2.9091758034079085
"Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(CN3CCOCC3)cc2)c1
",3.62664,0.8703451952660001,2.335814057264516
"O=C(c1ccc(Cl)c(Cl)c1)N1CCCCC1
",3.6195,0.73360178735,1.5850592445791012
"COc1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2cccc(C)n2)cc1
",3.54052,0.77365169115,2.3033168142288734
"CC[C@H](C)n1c([C@H](C)CC)nc2cc(C(=O)[O-])ccc21
",2.8843,0.8345984445800001,3.527847789105841
"Cc1cccn2nc(N[C@@H](C)c3nnn[n-]3)nc12
",0.35302,0.724668628802,4.3354684969112744
"Cc1oc(-c2ccco2)nc1CC(=O)N(C1CC1)[C@H](C)CS(C)(=O)=O
",2.20962,0.747749737166,3.235806795783783
"C#CCOc1ccc(N(C)C(=O)c2cccc(F)c2OCC)cc1
",3.513,0.7448232589049999,2.316503297675437
"O=C(N[C@H](CO)c1ccco1)c1cc(F)ccc1Br
",2.6446,0.903819029456,2.7056393874482314
"CC[NH2+][C@H](CCC(C)C)c1cc(C(F)(F)F)ccc1F
",3.9051,0.740432380754,3.686163133364497
"Cc1ccc([C@H](C)N(C)C(=O)NCc2cccc(C)c2)cc1
",4.20604,0.86477633396,2.2981855706029624
"[NH3+]C1(C[C@H]2C[C@H]3CC[C@@H]2C3)CCCC1
",2.3674,0.699288709497,5.204024224684909
"Cn1cc(C(=O)C[C@H]2CCCN2S(=O)(=O)Cc2cc(C#N)ccc2F)cn1
",1.99808,0.7067192113230001,3.204236417372765
"COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc(OC)c1OC
",1.5501200000000002,0.625012311216,2.5210953018199884
"CCN(C(=O)[C@@H](C)SC1CCCC1)[C@@H]1CCS(=O)(=O)C1
",2.0863,0.781705753458,3.473002008220062
"CCc1ccccc1NC(=O)[C@H](C)N1CCN(C(=O)C(=O)NC2CC2)CC1
",0.9988,0.766474873062,2.5647674942958414
"C[C@H]([NH3+])[C@H](C)c1cscc1Br
",2.2445,0.8157016848049999,4.81515602585602
"Cc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)o1
",3.37612,0.763645494263,2.2855153194231743
"O=S1(=O)CCC[C@H]1C[NH2+][C@H](c1ccc(F)cc1)C1CCCC1
",2.1976,0.904326820588,4.192163775809586
"C[C@H](c1ccccc1Cl)N(C(=O)c1cccc(OCC(N)=O)c1)C1CC1
",3.5699,0.7873819083689999,2.626319098844558
"Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C(N)=O
",2.07786,0.6956322305629999,2.1874225678005903
"COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)c1
",4.43432,0.544982729355,2.566834644111605
"COc1ccc(OC)c2c1N[C@@H](c1cc(Br)ccc1O)[C@@H]1CC=C[C@@H]21
",4.9984,0.680413361894,3.5451958395538217
"CC[C@@H]1CCCC[C@@H]1OC(=O)CC1CC[NH2+]CC1
",1.8619,0.783271542283,4.320228287556418
"[NH3+]CCN1CCN(S(=O)(=O)C2CC2)CC1
",-1.6619,0.671272165111,3.080610792349884
"COc1ccccc1[C@@H]1Nc2ccc(C(=O)N(C)C)cc2[C@H]2C=CC[C@@H]21
",4.2235,0.810714645935,3.2975720138387614
"COc1ccc(S(=O)(=O)Nc2nc3c(OC)ccc(Cl)c3s2)cc1
",3.7677,0.702694552437,2.082763688031351
"NNC(=O)c1cccc(COCC(F)(F)F)c1
",1.369,0.485405634824,2.098527451405774
"C[C@H]1CCCC[C@H]1N(C)C(=O)CSc1nnc(N2CCOCC2)n1C
",1.7809,0.744815577209,3.2937194523540314
"C[C@@H](Sc1cccc2cccnc12)C(=O)OC(C)(C)C
",4.0571,0.607729906747,2.6649173278492584
"CC(C)NC(=O)c1cccc(N2CCCN(Cc3ccccc3F)C2=O)c1
",3.7962,0.845263728231,2.1139929658866037
"C=C(CO[C@H]1CCCCO1)c1ccccn1
",2.638,0.777096497899,3.053540253305334
"Cc1nc(C(=O)N/N=C/[C@H]2N=NC=C2Br)cs1
",2.23782,0.687377840343,3.9968436912214536
"Cc1ccc(NC(=O)CC(C)(C)C)c(C)c1
",3.67814,0.785425531587,1.7264286951285506
"COc1ccc(F)cc1NC(=O)N1CCC[C@@H](C)[C@@H]1CO
",2.459,0.89992674596,2.94878180335966
"C=CCOc1ccccc1[C@@H]1c2c(nc(NCc3ccc4c(c3)OCCCO4)[nH]c2=O)NC(=O)[C@H]1C#N
",3.3318800000000004,0.413332959435,3.822562103922408
"Cc1ccc(/C=C/C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)cc1
",1.1953200000000002,0.8598230943490001,3.28893522282006
"COc1ccc([C@H](C)NC(=O)[C@H](C)[NH+](C)C)c(OC)c1
",0.414,0.811194254481,3.619245370141158
"Cn1ccnc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
",0.4034,0.7285611743989999,2.2882782672116786
"Cc1ccc([C@H]2CCCCN2C(=O)NCc2nnc3n2CCCCC3)cc1
",3.74972,0.872437704627,2.7734372119199904
"CC(=O)Nc1ccc(/C=C/C(=O)NCc2ncc(-c3ccccc3)o2)cc1
",3.6296,0.6397838166309999,2.1364963760392044
"Fc1ccc2[nH]c([C@@H]3CCC[NH+]3Cc3c[nH+]cn3C3CCCCC3)nc2c1
",2.7428,0.726194223291,4.919979814526785
"COc1ccc2nc(C(=O)O[C@H]3CCC[C@H]3OC)ccc2c1
",2.9677,0.804743489031,2.9652692703150816
"C[C@@H](NC(=O)[C@H]1C[C@@H]1c1ccco1)c1noc(-c2ccc(Cl)cc2)n1
",3.9639,0.721188730157,3.403915070323052
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CCNC(=O)c1ccc(F)cc1F
",1.9327,0.756149218378,2.8798531498447315
"Cc1cc(C)c(C[NH2+]Cc2ccc(NC(=O)c3ccco3)cc2)cc1C
",3.72076,0.692270051274,2.844324915659086
"CS[C@H]1CC[C@@H](NC(=O)c2cc(C)ccc2-n2ccnc2)C1
",3.19462,0.928364742677,3.257930808776618
"CSC[C@@H](CCO)Nc1cc[nH+]c2cc(F)ccc12
",2.3189,0.8551656784289999,4.153131501623363
"O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1
",4.9245,0.6604048781740001,1.9289427634574547
"CC[NH+](CC)[C@@](C)(CC)C(=O)c1ccc(Cl)c(OC)c1
",2.6247,0.782142496903,3.7935439751642073
"COc1ccc(COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1F
",3.4991,0.34237827814000005,2.064304905023315
"Cc1ccsc1-c1cccc(NC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)c1
",3.2690200000000003,0.8228681187479999,2.8175081135969275
"CCN(C)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.6786,0.7072541841609999,4.794220805107892
"Cc1cc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CS3)no1
",3.00452,0.8975800245379999,3.0724114601936585
"COCCN(CC(F)(F)F)C(=O)[C@H]1C[C@H]1c1ccccc1
",2.8274,0.8028947935780001,2.990714164102364
"CCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1
",4.3693,0.398147054788,3.130246227387285
"COc1cccc(N2CC[NH+](C3Cc4ccccc4C3)CC2)c1
",1.5675,0.935176279171,3.2440092299874084
"C[C@@]1(CO)CCC[NH+](Cc2cccc(NC(=O)c3ccccc3Cl)c2)C1
",2.7696,0.7501510954989999,3.852526486643068
"COc1ccccc1N1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1
",1.9858,0.784818306597,2.55089823284281
"C[NH+](C)[C@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cn1)C1CC1
",-0.5625,0.713665915557,3.668307631510984
"NS(=O)(=O)c1ccc(-n2nc(-c3ccncc3)nc2[C@H]2CCOC2)cc1
",1.4806,0.750421751655,2.9627017911522504
"Cn1cc(C(=O)C2([NH+](C)C)CCCCC2)cn1
",0.4502,0.790238406246,3.7913016063904745
"COc1ccc(OC)c(NC(=O)CN2CC[NH+](Cc3ccco3)CC2)c1
",0.636,0.772242589966,3.1337101048482765
"CCOc1cc(Nc2ccc(NC)[nH+]c2)ccc1[N+](=O)[O-]
",2.5929,0.62812693965,3.2644707390762373
"CCOc1cc(/C=C/C(=O)c2ccc(C)o2)cc(Cl)c1O
",4.24182,0.6360091240779999,2.3631555567716926
"C[C@H](C(=O)[O-])[NH+]1CCN(C[C@H]2COc3ccccc32)CC1
",-1.4985,0.7766568510359999,4.632354588505549
"O=C(c1ccc(Cl)cc1F)N1CCC(CCc2ccc(O)cc2)CC1
",4.6697,0.8211423583390001,2.000870737801778
"Cc1ccc(C(=O)NCC(C)C)cc1
",2.38082,0.780945209551,1.3863243103884957
"Cc1nc(-c2ccccc2F)sc1[C@H](C)[NH2+]CC(C)(C)C[C@H](C)O
",3.67912,0.7776148439830001,4.066395724726118
"CC(=O)N[C@@H](C(=O)N1CCCC2(CCCCCC2)C1)C(C)C
",3.1101,0.8595030740459999,3.23736859108096
"Cc1cccc(C)c1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1
",2.71234,0.802369575755,1.9852024038731937
"Cc1ccc2cc(/C=C3\NC(=S)NC3=O)c(N3CCOCC3)[nH+]c2c1
",1.14412,0.63269921482,3.5954550823304885
"CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(C)C)C1=O
",3.1531,0.855346128774,2.661190661182591
"COc1ccccc1[C@H](NC(=O)[C@H](C)CC1CCCC1)c1ccccn1
",4.5122,0.762508928868,3.0207069190755016
"CCOC(=O)c1c(C)oc2c1c(/C=[NH+]/c1cc(C)ccn1)c([O-])c1ccccc12
",2.6793400000000003,0.427102583656,3.5787382798701937
"CC(C)C[C@H](NC(=O)N[C@H](C)C(C)(C)C)C(=O)N1CCC(CO)CC1
",2.3658,0.6845441886220001,3.1687156308234474
"O=S(=O)(c1ccccc1)N1CCCCC[C@H]1C1CC[NH+](Cc2nnnn2C2CC2)CC1
",1.4364,0.7346533819,3.869023697598681
"COc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)s3)n2)cc1
",5.2528,0.5880483064850001,2.4449236890577506
"C#CCN(C(=O)Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)C1
",1.889,0.868692403214,3.145290626040598
"COc1cccc(C[C@H](C(=O)[O-])[C@H]2CCCCC[C@@H]2O)c1
",1.545,0.843344062779,3.5070163854781877
"COC(=O)[C@@H](C)[C@@H](C)[S@@](=O)c1cccc(OC)c1
",2.0004,0.771847680673,3.4867004139844777
"CC(C)[C@@H](Sc1nnc(N)s1)C(=O)N[C@@H]1CCCC[C@H]1C
",2.9319,0.8050626020810001,3.5596847755334866
"N#CCN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCCC1
",2.28828,0.777770350816,2.47267695114721
"CC(C)n1nccc1NS(=O)(=O)c1cc(Br)ccc1F
",3.1664,0.8960068609090001,2.378141436417078
"Cc1noc([C@@H](C)N[C@H](Cc2ccc(Cl)cc2)c2ccccc2)n1
",4.66602,0.67633875661,2.8708595580165746
"Cc1ccccc1OCCNC(=O)Cc1ccc[nH]1
",2.06082,0.782707339676,2.128094537930112
"C[NH2+][C@@H]1C[C@@H](Oc2cccnc2C)C12CCCC2
",1.66332,0.8893411503309999,4.663201772676961
"CCc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1
",3.99622,0.749454027542,3.6776111695916165
"O=C(Nc1cc(Cl)ccn1)c1cc(N2CCCC2=O)ccc1Cl
",3.7675,0.8896428055310001,2.161925571790402
"CC1(C)CCC[C@H]1NC(=O)N1CCN(c2ncccc2C(N)=O)CC1
",1.5908,0.877875052203,2.9688496917113856
"C[C@@H]1CCCC[C@H]1C(=O)NCC(=O)[O-]
",-0.3212,0.699247950155,3.4980233756278647
"COc1cccc(CN2CCC[C@H](c3cc(C(F)F)n4ncnc4n3)C2)c1
",3.4501,0.671138939216,3.0513994469585626
"C#CCNCC(=O)N[C@@H]1CCC[C@H]1C
",0.514,0.515756578897,3.251067411753682
"COC(=O)c1ccccc1NCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O
",3.7182,0.6059591978459999,2.2310804152793158
"Cc1ccc(Nc2c(-c3ccc(C)o3)[nH+]c3cccc(C)n23)cc1
",4.6822599999999985,0.569307150414,3.2154769511472088
"CC[C@H](O)CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
",0.6188,0.865825609901,2.46505603070638
"Cc1ccc2[nH+]c(C(F)(F)F)c(C#N)c(N)c2c1
",2.435,0.7820130978100001,3.737711579838068
"Cc1ccc2[nH]cc(CCNC(=O)c3ccc(F)cc3)c2c1
",3.58792,0.740215315129,1.8139958846592847
"C[C@@H](C[C@@H]1CCCC[NH2+]1)N[C@@H](C)c1cccc(O)c1
",1.9373,0.764512862557,4.334175598183746
"C[C@@H]1CCN(C(=O)N[C@@H]2CCCc3ccc(F)cc32)C[C@@H]1O
",2.6154,0.835279166776,3.3109108886036385
"O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@@H]2C12CC2
",1.7189,0.278309788385,5.367034679066841
"Cn1ncnc1CCNC(=O)N1CCC([C@H](O)c2ccc(F)cc2)CC1
",1.6519,0.8553949537019999,2.9245225811730404
"C=CCN(C)S(=O)(=O)c1ccc(NC(=O)CC2CCC2)cc1
",2.6218,0.782360992593,2.155255664879066
"Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1Cl
",3.1116200000000003,0.8891644769410001,1.8126377112114669
"CCC(C)(C)[C@@H]1CCC[NH+]1CC(=O)N1CCC[C@@H]1c1cccs1
",2.8951,0.871980303857,4.5662973941024925
"O=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1cc[nH+]cc1
",1.9496,0.527845824401,3.2545600567372714
"COc1ccc(-c2noc(-c3cnn(C4CCCCC4)c3)n2)cc1OC
",4.1225,0.659806642713,2.336545683795645
"Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCc3ccccc3C2)cc1
",3.18782,0.618869643406,2.81395387910257
"O=C(c1cc2ccccc2oc1=O)N(CCc1cccs1)Cc1ccoc1
",4.3326,0.448299000008,2.4845368673881687
"CC1(C)CCC(CCCO)(C(=O)[O-])CC1
",1.0954,0.7702833187970001,3.246465426496224
"CC(C)(C)SC[C@@H](O)C[C@@H]1CCCN(S(C)(=O)=O)C1
",1.9407,0.847858986304,3.4736325269825117
"C[C@H]1CN([C@@H](C)C(=O)Nc2ccc(I)cc2)C[C@@H](C)O1
",2.7274,0.806256858589,3.035320818349035
"COc1cc(Br)c(CN2CCC([NH+](C)C)CC2)c(OC)c1
",1.5752,0.873530186701,3.3132189519971567
"CC(C)C[C@@H](C)Nc1nc(C(F)(F)F)ccc1C(N)=O
",3.0458,0.865118105433,2.8899487479676007
"[NH3+]CCCOC1CCN(C(=O)Cc2cccc(Cl)c2)CC1
",1.5221,0.817587778319,2.639178235816786
"Cc1nc(NC(=O)[C@@H]2OCC(=O)N(C)[C@H]2c2ccccc2)sc1C
",2.29694,0.928026782643,3.276860626253982
"Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N[C@]1(C)CCS(=O)(=O)C1
",2.33484,0.812422695939,3.1529957687241166
"C#CC[NH+](CC(=O)[O-])C1CCC(c2ccccc2)CC1
",-0.0192,0.7874215823340001,4.276247206391768
"CC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCOC2)c1
",1.204,0.8343240623039999,2.52449512039453
"O=C(c1c(F)cccc1F)N1CCc2ccccc2C1
",3.1633,0.7702548812000001,1.8900664026788885
"CON(C)C(=O)CN1CCN(CCOc2ccc(Cl)cc2)CC1
",1.3562,0.7082689770559999,2.075056932737146
"Cc1cc(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(C)n1C1CC1
",3.0823400000000003,0.7313004724529999,2.265562832043462
"O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)N1CCC(Cc2ccccc2)CC1
",3.2269,0.412876398452,2.3601872869780958
"CN(CCc1ccccc1)S(=O)(=O)c1cncc(F)c1
",2.0839,0.851716090713,2.0554754107760527
"COc1cccc(C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)c1F
",2.1601,0.852938774925,2.084793543868951
"COC(=O)[C@H](NCc1cccc(OC)c1)c1cccc(C#N)c1
",2.57078,0.828451008803,2.5084788202245534
"Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[NH+](CC(N)=O)CC1
",-3.09328,0.469294559714,4.129960350433853
"CCN(C(=O)[C@H]1C=C[C@@H]([NH3+])C1)[C@H](C)CC(=O)[O-]
",-1.45,0.631103504127,5.154845031371583
"COc1ccc(S(=O)(=O)N(C)C(=O)C[C@H]2C=CCC2)cc1
",2.1986,0.7845340512369999,2.9073127390968843
"O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc(I)cc1
",0.6157,0.84154954198,3.3268929399252083
"COCCN(Cc1cccs1)C(=O)c1cccc(N2C(=O)CCC2=O)c1
",2.6903,0.698091372318,2.302710154744325
"Cc1ccc(CC/C([O-])=N/S(=O)(=O)c2ccccc2)cc1
",2.07532,0.629633463626,2.373670217563852
"C[C@H]1CCC[C@H](NC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)[C@@H]1C
",3.7122,0.7348529064329999,3.127130336939551
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
",3.657,0.8196360621850001,3.916819364451564
"C[C@@H]1CN(C(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CCO1
",0.7318,0.813867867917,3.76911305642602
"O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1n[nH]c2c1CCc1ccccc1-2
",3.5125,0.387012646509,2.7477017347080377
"CN(C)C(=O)CN(C(=O)CCC1CCCC1)c1ccccc1
",3.0782,0.800217802418,2.12052980879966
"O=[N+]([O-])c1ccc(N2CC[NH+](C3CC3)CC2)cc1C(F)(F)F
",1.4809,0.685421762912,3.6632725879559866
"CNc1nnc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)s1
",2.9303,0.771826776005,2.5520002802636803
"O=C(Nc1nc(CC(=O)N2CCCC2)cs1)c1ccc(Cl)cc1
",3.2137,0.907381972777,1.916208304442364
"Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1
",3.16382,0.896054817211,2.29491877080131
"O=C1c2cccc3c([N+](=O)[O-])c([O-])cc(c23)C(=O)N1Nc1ccccc1
",2.4447,0.441288775857,2.85743834088621
"CC(C)c1ccccc1NC(=O)C(=O)N(C)Cc1ncnn1C
",1.5356,0.875997107651,2.4753903224243814
"C[C@@H](C[NH+]1CCc2ccccc2C1)NC(=O)C1=NNC(=O)CC1
",-0.6017,0.722888598602,4.348419552236022
"C#CCN(CC(=O)[O-])[C@H](C)c1nc2ccccc2s1
",1.0424,0.7743692148669999,3.6100753816427167
"COC(C)(C)CNC(=O)c1ccc(F)cc1F
",2.1196,0.882613937669,2.1442604279944035
"NC(=O)c1ccccc1[C@@H](N)C(F)(F)F
",1.3476,0.7946901702399999,2.6871202133919163
"CCSc1ccc(Cl)cc1C(=O)[C@@H](C#N)c1ccccn1
",4.33708,0.5826279602660001,2.9600212676227144
"COC(=O)N1CC[C@@H](Nc2ncnc3sc4c(c23)CCCC4)C1
",2.8227,0.909627530937,2.9384191929173014
"C[C@H](Nc1ncnc2c1CCCC2)c1cccc(Cl)c1
",4.1819,0.883966699211,2.673079874268355
"O=C(Nc1ccn(Cc2ccccc2)n1)c1cc(Cl)ccc1Cl
",4.4905,0.723645156676,1.8655208918549528
"C[C@H](O)[C@H](C)[NH2+]C1(C(=O)[O-])CC1
",-2.3984,0.5265025215320001,5.395310991019677
"CCc1noc(CC)c1CNC(=O)Nc1cccc(-n2nnnc2C)c1
",2.40522,0.7024651176440001,2.6853804250145963
"O=C([O-])c1ccc(-c2ccc3ccccc3n2)cc1
",2.2653,0.7001124502680001,2.0967443281399016
"COc1ccccc1NC(=O)C1CCN(C(=O)[C@@H]2CCO[C@H]2C)CC1
",2.2973,0.909815903763,2.9297216192012674
"CCOC(=O)CCN1C(=O)NC2(CCCC2)C1=O
",0.8042,0.604222916128,2.6833578815266566
"CC(=O)[C@@H]1[C@@H](c2ccc(F)cc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12
",4.08076,0.7637408697820001,3.8599000770339256
"NC(=O)CNC(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
",3.7618,0.363857052084,2.2390369537450905
"CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1Cl
",4.5116,0.620241716372,2.3536779941276813
"O=C(C[NH+]1CCC(C2=c3ccccc3=[NH+]C2)CC1)N[C@@H]1CCCc2ccccc21
",-0.9602,0.650749243372,4.557610568469206
"CN1C(=O)/C(=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2cc(Br)ccc21
",3.0612,0.478451755218,2.704456731068792
"CC1(C)CCC[C@](O)([C@]2(C#N)CCc3ccccc32)CC1
",4.1155800000000005,0.758189340103,3.718320768427322
"CC[C@H](C(=O)NCc1c(C)nn(-c2ccc(F)cc2)c1C)n1cccn1
",3.0922400000000003,0.7297510911249999,2.8805422547981934
"c1cncc(N[C@@H]2CCC[C@H]2[C@@H]2CCCC[NH2+]2)c1
",1.7781,0.859556160576,4.3792036191126815
"Cc1cc(NC[C@@H](c2ccc(F)cc2)[NH+]2CCCC2)nc(N)[nH+]1
",0.75732,0.775167973105,4.8652666201169685
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccc(Cl)cn1
",2.0131,0.87091190256,2.463965105843309
"NCC#Cc1cc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cs1
",2.4728,0.8085847308040001,3.3068172483807063
"CC(=O)Nc1ccc(NC(=O)[C@@H]2CCC[NH+]2Cc2ccc(F)cc2)cc1
",1.9701,0.771208156796,3.703831892048475
"Cc1c(C(=O)N2CC[C@H](OCCC(C)C)C2)cnn1C
",2.00572,0.832237759812,2.805224180996112
"CC(C)OCCS(=O)(=O)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",0.0296,0.688368419805,3.6378734301314815
"CCCC[NH+](CC)[C@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-1.6355,0.623065145698,5.91475198789332
"COc1ccccc1-c1nn(-c2ccc(C(F)(F)F)cn2)c(=O)o1
",2.9149,0.7285805626999999,2.364636248306896
"Cc1cc(NC(=O)CO/N=C/c2ccc(F)cc2)ccc1Br
",3.88582,0.624791950923,2.084869262893953
"C[C@H]([NH2+][C@H]1CCOc2c(Cl)cccc21)c1ccc(S(N)(=O)=O)cc1
",2.1356,0.8706820905570001,3.851757067126543
"Cn1cc(NC(=O)NCC2(c3ccccc3)CCC2)cn1
",2.6635,0.903053971599,2.252679005047554
"NC(=O)c1cccc(CNC(=O)Nc2cccc(-c3nccs3)c2)c1
",3.2307,0.647135414111,2.0605012361766413
"CCC[C@@H](C(=O)N1CC[C@@](C)(C(=O)[O-])C1)c1ccccc1
",1.5588,0.833370104112,3.3631112463304818
"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N=c1[nH]c2ccccc2[nH]1
",2.152,0.4486245184960001,3.1339704528757237
"Cc1cccc(Nc2ncnc(OC(C)C)c2N)c1C
",3.20644,0.880244769147,2.2638660051816477
"CCc1nn(C)cc1CNC(=O)Cc1c(C)nc2ccccc2c1C
",3.00644,0.770834182328,2.4179409065063133
"Cc1cccc(N2N=C(C(=O)Oc3ccccc3)CCC2=O)c1
",3.0834200000000003,0.638593410756,2.151175437309499
"COc1c(NC(=O)Nc2ccc(-c3nccs3)cc2)c(C)nn1C
",3.50462,0.742327493082,2.422467645618978
"Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1
",1.6429200000000002,0.594247506326,2.190704489463661
"Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nc3ccccc3c2=O)nc1
",3.02592,0.317387756531,2.6005526656927174
"N/C(=N\OC(=O)c1ccc(Cl)cc1)[C@@H]1CSCCS1
",2.6176,0.400549675876,3.2660956041874663
"COC(C)(C)CCC[C@H](C)[C@@H](O)CO
",1.571,0.667557375012,3.4378292460732087
"CCCNc1nccc(-c2cccc3ccccc23)n1
",4.1187,0.7399446753769999,1.908173161753888
"Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1
",1.3115,0.689445547531,3.7998770131598114
"CCOCCCNC(=O)c1oc2ccc(OC)cc2c1C
",2.90622,0.790114709287,2.0576047677594183
"Cc1nc2ccc([N-]S(=O)(=O)c3c(Cl)cccc3Cl)cc2o1
",4.83712,0.643770229413,3.3281208351186606
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)Nc1ccc(OC(F)F)c(F)c1
",4.7911,0.748359140563,2.5923006871864995
"C[NH+]1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)C1
",1.3497,0.883527546929,4.0126347260013615
"Cc1nc(C)c(S(=O)(=O)N[C@@H]2CCC[C@@]2(C)CO)s1
",1.58934,0.8929757267309999,3.7667779206476695
"O=C(Cc1cn2ccsc2n1)N1CCc2c([nH]c3ccccc23)C1
",3.0045,0.605296725605,2.5998347541525315
"COc1cccc(-n2nnc(C(=O)NC[C@@H]3CCOC3)c2C)c1
",1.3506200000000002,0.910522033653,2.7171973893477386
"COc1cc([C@H]([NH3+])c2ccc(Cl)s2)cc(Cl)c1OC
",3.4034,0.919863836571,3.327145505568136
"C[NH+]([C@@H]1CCOC2(CCCC2)C1)C(C)(C)C(=O)[O-]
",-0.4786,0.7699436940809999,5.357378695753884
"Cc1nc(C[NH2+][C@@H](C(C)C)C2CC2)c(C)s1
",2.25794,0.840759043789,4.29611773589202
"Cc1nc(-c2cc(S(=O)(=O)NCCC(C)C)c(C)s2)sc1C
",4.12126,0.812692657022,2.607493891736953
"Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12
",2.96152,0.7388949155589999,2.357960699962808
"CCN(Cc1cccc(F)c1)C(=O)COc1cccc(C(=O)NC)c1
",2.6128,0.837441528923,1.9498657416711505
"CCc1nc2sc([C@@H](c3ccc(Cl)cc3)[NH+]3CCN(CC)CC3)c([O-])n2n1
",1.39,0.703831516836,4.397364097692446
"CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2sc(C)c(C)c2c1=O
",4.85946,0.276700176608,2.435351331644912
"Cc1ccc([C@H](C)CNC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1
",3.10432,0.812593538307,2.9707707760652458
"COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CCC(C(N)=O)CC2)c1
",1.732,0.7896782686830001,2.922484530902123
"COCCOCCC1(C(C)C)C[NH2+]C1
",0.2589,0.615432983479,3.8090259298216926
"CC(C)COc1ccc(C(=O)NCC[NH+]2CCCCC2)cc1
",1.52,0.8095754653120001,3.201253027516428
"CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@@H]2C(=O)Nc3ccccc3[S@]2=O)cc1
",2.8964,0.4669888064010001,3.779598070602432
"Cc1nc2ccc(N)cc2nc1C
",1.82884,0.622360943688,2.0416897500088247
"Brc1ccc(N2CC[C@@H](CNc3cccc[nH+]3)C2)cc1
",3.2016,0.917144601557,3.5946105221126223
"CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc(C)c1C
",3.77284,0.752872769321,2.4257320806661404
"Cc1ccc(-c2nc3ccccc3c(=O)n2CS(=O)(=O)c2ccccc2)cc1
",3.80332,0.515240589106,2.089538313893433
"C[NH+](CCNC(=O)NC1CCN(c2cccc[nH+]2)CC1)C1CCCC1
",0.226,0.706578040593,4.598452094240363
"Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3cn(-c4ccccc4)nc3C)C2)nc1
",2.31774,0.703779365956,3.937049845638562
"O=C1CC[C@@H](C(=O)N2CCCCC[C@H]2c2ccccc2)O1
",2.8359,0.780297037025,2.910317438442497
"O=C(NCc1ccco1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
",2.8208,0.520329372055,2.88046748890058
"CC(C)c1nc(CC(=O)N(C2CCC(O)CC2)S(C)(=O)=O)cs1
",1.9007,0.871673411159,2.8918807159018733
"CC(C)n1c[nH+]cc1CN1C[C@@H](C)C[C@H]([NH3+])C1
",0.3354,0.8291063217560001,5.228217124382021
"CCc1nc(C)c([C@@H](C)[NH+](C)Cc2c(C)nc3sccn23)s1
",2.80744,0.772948953761,4.489660983519908
"N#C[C@H]1CN(c2ccc(Cl)cc2N)CCO1
",1.65098,0.761151890167,3.1355284693446137
"Fc1cc(CN2CCO[C@H]3CCCC[C@@H]32)ccc1N1CCOCC1
",2.8057,0.8431610539100001,3.035427130676616
"C[C@@H](NC(=O)Cc1ccc(-n2cccc2)cc1)C(N)=O
",1.0098,0.8630055569570001,2.498485075102005
"N#Cc1n[nH]c2nc[nH]c(=S)c12
",0.8871700000000001,0.594228473582,3.5784954075616837
"COC(=O)N1CCCN(C(=O)Nc2cc(Cl)ccc2F)CC1
",2.7851,0.856274919029,1.9797301667706169
"COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c(OC)c1
",2.9343,0.449502551948,2.3889827860538406
"CCNC(=O)c1ccc(NCC(=O)Nc2cccc(NC(C)=O)c2)cc1
",2.4453,0.613383823132,1.8196861807176103
"COc1cc(OC)cc([C@H]2CCC[C@H]2[NH3+])c1
",1.5818,0.851242693612,3.5176579049601724
"COc1ccccc1NC(=O)N(Cc1ccc(C)cc1)C[C@H]1CCCO1
",4.21672,0.811382044288,2.4040519449984044
"C[C@H]1C[C@@H]1NC(=O)c1cccc(SCC#N)c1
",2.44048,0.829908741251,3.0373696612068968
"CC(C)c1cc(NC(=O)c2ccnc(OC(C)(C)C)c2)no1
",3.6226,0.908985685867,2.5797672033406034
"O=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1
",2.8071,0.566942896859,2.65933759316804
"S=C1OCCN1CN1CC[NH+](Cc2ccccc2)CC1
",-0.0383,0.808860862352,3.829068859276704
"CCC[C@H]1CN(C(=O)c2ccccc2OCCOC)CCO1
",2.3529,0.726302316699,2.5324308237105106
"O=C(NC1CCCCCC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
",3.4729,0.6856815975470001,3.3658681281206584
"Cc1ccc(-c2nc(NC(=O)c3ccoc3C)sc2C)cc1C
",4.88908,0.7131633946189999,2.2106688595122943
"Cc1cc(C)n(CCC(=O)N2[C@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)c(=O)n1
",1.88976,0.683726097684,4.410589634403442
"COc1ccc(F)cc1NC(=O)N(C)[C@@H]1CCC[C@H]1SC
",3.5821,0.900906509057,3.2285839253755753
"COc1ccccc1CNC(=O)[C@H](C)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O
",-0.9402,0.6075659394349999,4.339393092944033
"O[C@H]1CCC[C@H]1C[NH2+]Cc1cc(Cl)cc2cccnc12
",2.1126,0.909935313095,3.97206140537463
"CC1=C2[C@H](N=N1)N=C(O)CS[C@H]2c1ccc2c(c1)n(C)c(=O)n2C
",2.6873,0.860133123459,4.3006762404904935
"Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(O)cc1O
",3.4337,0.449129564536,2.2862664476679804
"COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc(OC)c1OC
",4.58044,0.401337118623,2.9673311054512297
"ClC[C@H]1CC(C2CCCCC2)=NO1
",2.9504,0.624078337715,3.432685735907942
"Cc1ccc(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)c(Br)c1
",3.84492,0.591661695617,2.1193683668025365
"CC[NH+](CC)C(C)(C)C(=O)COC(C)C
",0.6838,0.690384285258,4.0457485034193015
"COC(=O)/C=C/C=C/C=C(\C)C(=O)OC
",1.3911,0.403720080335,2.8472877341885314
"CC[C@H](NC(=O)N1CCO[C@@H](CC(=O)[O-])C1)c1cccs1
",0.7496,0.8844384401350001,3.5982300252721715
"O=c1/c(=C/c2cccnc2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2
",2.2072,0.676195468696,2.7564220657341245
"Cc1cc(-c2csc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)n2)c(C)s1
",3.58564,0.648336889028,2.3815779292780483
"C[C@]1(NNC(=O)NCc2ccccc2)CCS(=O)(=O)C1
",0.5676,0.722655176461,3.048924086091016
"CC[NH2+][C@H](c1ncccc1C)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.61782,0.906281664199,4.4394168710242035
"Cc1cc(F)cc(-c2cccc(C[NH3+])c2)c1
",2.5430200000000003,0.797208002363,2.5480715522714075
"COc1ccc(-n2ncc3c(SCC(=O)Nc4cc(C)cc(C)c4)ncnc32)cc1
",4.17174,0.358544737177,2.271613925403665
"Cc1nc(NCCSc2cnn[nH]2)c2cccnc2n1
",1.65552,0.548760446774,3.2502034094722716
"Cc1nc(Nc2nccs2)cc([C@H]2CCC[NH+]2CC(N)=O)n1
",0.19022,0.749077766141,4.659533006578816
"CC(C)[C@H](C)NC(=O)N[C@H](C)c1nc(Cc2ccccc2)no1
",3.0651,0.8479383482260001,2.9698872314318283
"CC(C)c1nc(NC(=O)NCc2nccn2C(F)F)n(C)n1
",1.8518,0.8870851491299999,2.979976434109833
"CC(C)S[C@H](C[NH3+])c1cccc(Cl)c1
",2.7646,0.841834627192,3.593650458230929
"O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1
",2.097,0.44881448279,3.9797214962067216
"COc1c(F)cc(NC(=O)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1F
",3.6681,0.7645649962309999,2.765598781262496
"CC(=O)N(c1nc(CSc2ncn[nH]2)cs1)c1c(C)cc(C)cc1C
",4.16336,0.653315276253,2.7943209065063126
"COc1ccc(OC)c(Cn2cnc3sccc3c2=O)c1
",2.5235,0.741789338368,2.114824389662939
"OCCOc1cccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1
",4.4808,0.575177947881,2.959020662123842
"Cc1ccc(N(C)CC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
",1.41272,0.79693899684,2.415111094814831
"C[NH2+][C@@H](Cc1ccc(F)cc1)c1ccc(Cl)cn1
",2.3511,0.904448964429,3.363076867951997
"O=C(CSCc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
",4.3007,0.48097143875,2.296105453447206
"Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)Nc1ccc2c(c1)OCO2
",4.59424,0.618650239914,2.3357008200685083
"CC(C)(C)OC(=O)N1CCC[C@@H](Nc2[nH]c3ccccc3[nH+]2)C1
",2.7934,0.888927083691,3.705434086496743
"CC(C)N(C(=O)[C@H](C)c1ccsc1)c1cccc(C#N)c1
",4.16488,0.817150103794,3.111328654216249
"CCS[C@H]1CC[C@@H](NC(=O)c2ncccc2C(F)(F)F)C1
",3.5044,0.902742784981,3.3897459943410926
"C[C@H]1Cc2cc(C[NH2+]Cc3cc(-c4ccc(F)cc4)c[nH]c3=O)ccc2O1
",2.768,0.726313769209,3.5957112812780903
"O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(-c2ccco2)nn1-c1ccccc1
",3.8747,0.393223288555,2.4036867439143834
"CC(=O)Nc1ccc(C)c(NC(=O)NC(C2CC2)C2CC2)c1
",3.26352,0.768065793459,2.168400280263681
"CC[C@@H](C)C(=O)CN1C(=O)NC2(CCOCC2)C1=O
",0.7026,0.77486968102,3.6168459137656
"O=S(=O)(NCCCn1cncn1)c1cc(Cl)cc(Cl)c1
",1.9535,0.8234522542910001,2.3465611250617666
"Cc1nc(Br)ccc1NC(=O)NCCCC(=O)NC1CC1
",2.33282,0.541722276908,2.302294548814133
"Cc1noc(C)c1[C@@H](C)NC(=O)c1c[nH]nc1-c1ccccc1
",3.17254,0.763889040748,3.145487104248221
"C[C@@H](Cc1cccs1)N(C)C(=O)/C=C/c1ccc2c(c1)CCO2
",3.7858,0.7586974870890001,2.986496690047039
"CN(C)c1nc(N)nc(C[NH+](C)C2CCC2)n1
",-0.913,0.7434518924150001,4.2978950708201165
"CC(C)n1cnnc1SCC(=O)Nc1c(O)cccc1F
",2.4345,0.6546115530259999,2.4201253180449007
"C[C@H]1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O
",3.2324,0.841031499199,3.4835459518620966
"C[C@@H]1OCC[C@@H]1C(=O)c1cc(F)ccc1F
",2.5725,0.7226548524070001,3.1867887441210114
"COc1ccc(-c2cc3nc(C)c(C)c(NCCN4CCOCC4)n3n2)cc1
",2.7658400000000003,0.7044011055589999,2.439233185688304
"CC(C)[NH+]1CCCN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)CC1
",1.6547,0.921604552649,4.1373448689922165
"Cn1cc([C@H]2CN(Cc3ccc(-c4ccccc4Cl)o3)CCO2)cn1
",3.907,0.68630094241,2.9482523049885203
"CC[C@H]1CC[C@@H](NS(=O)(=O)C[C@@H](C)CCl)[C@@H]1C
",2.6054,0.7587722422229999,3.999366587844275
"CC[NH2+][C@H](CC)c1ccn(CC(=O)N2CCCCCC2)c1
",1.9251,0.860042099866,3.790841306736143
"CCCCCC[C@H]([NH3+])C1([NH+]2CCCC2)CCCC1
",1.5588,0.652366823333,4.890456958449733
"Cc1nc(CNC(=O)c2ncoc2-c2cccs2)sc1C
",3.4064400000000004,0.7839187242829999,2.6893013127398633
"O=C(c1c[nH]c2ccccc12)N(Cc1ccccn1)c1nc2ccccc2s1
",5.0196,0.453617525865,2.234086321307704
"CS[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1
",2.23868,0.804337946235,3.9131587200871247
"Cc1ccc(C)c(OCC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)c1
",3.84924,0.829821817442,1.8569675176326756
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCC2CCCC2)CC1
",3.5628,0.8373349150849999,2.1279107719646038
"CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1
",1.415,0.842487110757,3.3799526211107533
"Cc1cc(N2CCC([NH3+])CC2)nc(-c2cccnc2)n1
",1.05772,0.897544443547,2.897305450563852
"C[C@@H](CN(C)C(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1
",4.5801,0.790161709461,2.49608388481279
"Cc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2ccccc2F)n1
",4.59722,0.372427159953,2.508760684259752
"C[C@H]1CCCC[C@@H]1OCC[C@@H]1CCC[C@@H]1[NH3+]
",2.3824,0.7853078098720001,4.277647076669776
"CC[C@H](O)[C@H]1CCCC[NH+]1Cc1cnc(C(C)(C)C)s1
",2.1489,0.89656829159,4.965230468698686
"CCc1ncc(CN2CCO[C@@H](c3nccs3)C2)s1
",2.7355,0.864688579964,3.2938630034548653
"O=C(Nc1cccnc1Cl)C(=O)N[C@H]1CCC[C@@H]1c1ccc(F)cc1
",3.2651,0.640029598241,2.9433669063085266
"CCCC[C@@H](COC)NC(=O)N1CCOC[C@H]1C1CC1
",2.012,0.781725841946,3.318860060168113
"Cc1oc(C(=O)OC[C@H]2CC=CCC2)cc1S(=O)(=O)N1CCCC1
",2.88562,0.595999908888,3.0804499020586986
"O=[N+]([O-])c1ccc(Cl)c(/C=N/N2C(=S)[NH+]=N[C@@H]2c2ccccc2)c1
",2.4142,0.392526579141,3.764686101153721
"C[C@@H](C[C@@H]1CCCCC[NH2+]1)Nc1ccc(Cl)c(C#N)c1
",2.90818,0.888838424085,4.198191378849431
"CC(C)[C@H]1CSC(N[C@@H](C)C[NH+]2CCCC2)=[NH+]1
",-1.1488,0.625777428192,6.221458511452397
"NC(=O)c1cccc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)c1
",1.6198,0.7109478095280001,2.4417756659800336
"CCOC(=O)c1ccc(CNC(=O)Nc2nc3ccccc3s2)o1
",3.3877,0.677910726012,2.127213405996708
"Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2cc3ccccc3o2)c1C
",4.82086,0.273571851016,2.475114844185951
"NC(=O)c1cc(NC(=O)C(=O)NCc2cccc(Cl)c2)ccc1F
",1.8329,0.738761847482,1.9287537830109969
"CC(C)[C@@H](CCO)NC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
",2.6151,0.705466658988,3.2732868196346385
"O=c1cc(C2CC[NH+](Cc3ccncc3)CC2)nc(-c2cccnc2)[nH]1
",1.1894,0.7517429294079999,3.6587267921609627
"c1cnn(C2CC[NH+](C3CCSCC3)CC2)c1
",0.9985,0.860141956619,4.372719975505715
"Cc1ccccc1/C=N/OCC(=O)NC(C1CC1)C1CC1
",2.65032,0.616391162258,2.503751312739862
"O=C(Nc1cccc(Cl)c1Cl)c1nn(-c2ccccc2)c2c1CCC2
",4.9201,0.679075167138,2.108976236176643
"CC(C)[C@H](CCO)NC(=O)NC1CCN(C(=O)c2ccco2)CC1
",1.5904,0.741058984782,2.8508493077451984
"CCOc1cc2c(cc1/C=C/C(=O)N1CCOC[C@H]1C1CC1)O[C@@H](C)C2
",3.0593,0.751296514242,3.4753834513000315
"COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2=O)cc1
",2.58602,0.5289733009149999,2.7149769518039144
"CCS(=O)(=O)N(C)C1CCN(C(=O)N[C@@H](C)c2cc(C)oc2C)CC1
",2.4129400000000003,0.861633796486,3.0552918501499637
"CN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1C#N
",0.45738,0.871235196036,2.151482462058105
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccnc(OC(C)(C)C)c1
",3.22312,0.88847370035,2.229649628828767
"Cc1cc(C)cc(-n2nnc(C(=O)NC3CCCC3)c2N)c1
",2.1387400000000003,0.912150442039,2.296798047013059
"Cc1nc(C(=O)N2CCC(Oc3c(C)cccc3C)CC2)cs1
",3.75196,0.8354800386750001,2.264923914985669
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",0.0224,0.758009038416,6.166203685762082
"Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc(C3SCCCS3)c2)cc1[N+](=O)[O-]
",5.81942,0.419757696329,3.596718577222637
"CCCCCCNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
",4.22104,0.707868232327,2.2812373896715616
"CCO[C@H]1C[C@@H](NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)C12CCC2
",2.5703,0.745850276767,3.874772902471655
"Oc1ccccc1/C=N/N1C(=S)[NH+]=N[C@@H]1c1ccc(Cl)cc1Cl
",2.865,0.643874543533,3.856404027325144
"C[NH+](CCC(=O)Nc1ccc(F)cc1)Cc1ccc(C#N)cc1
",1.74088,0.859971293168,3.2964847373843167
"COC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
",3.24554,0.698466252227,2.3168655135571488
"N#Cc1ccc(Oc2cccc(NC(=O)[C@@H]3COc4ccccc43)c2)nc1
",3.86028,0.741895726573,2.7770757708294362
"CCC[C@H]1C[C@H]1NC(=O)NCc1ccc(OC)c(NC(C)=O)c1
",2.6414,0.72015301701,2.9420456448933674
"CC(C)CC(C)(C)C(=O)NCc1nnc2ccccn12
",2.4178,0.910605039731,2.532451180006822
"CC(=O)Nc1c(C)cc(NC(=O)NCC(C)(C)[NH+]2CCCCC2)cc1C
",2.23074,0.650877515448,3.4235467158991963
"Cc1ccc(-n2cnnc2SC(C)C)cc1Cl
",3.72962,0.771536977569,2.3180973510713248
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(F)cc1
",4.5727,0.421850815814,2.313612934371628
"O=C(c1c[nH]c2nccc(Cl)c12)N1CCC[C@H]1c1ccc(O)cc1
",3.8992,0.717963482292,2.9042750053441586
"CNC(=O)c1ccc(CS(=O)(=O)[C@@H](C)C(C)C)cc1
",2.0055,0.903292524813,2.6996446298284904
"C=CCCO[C@H](C)C(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",2.8239,0.566440231272,3.623331253521045
"C[C@@H]1Cc2cc(-c3cc(CNC(=O)C4CCN(S(C)(=O)=O)CC4)no3)ccc2O1
",1.9528,0.79933698893,2.962222401446212
"CCOCc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1
",3.4706,0.864200551011,1.9245637930010064
"COc1cc2c(cc1OC)[C@@H](C(=O)N(C)c1ccc(C(C)C)cc1)[C@H](c1cccs1)N(C)C2=O
",5.4622,0.457919429423,3.3880704238351846
"Cc1nc2cccnc2n1C1CCN(C(=O)Nc2ccccc2Br)CC1
",4.37122,0.648889808222,2.3028707202328924
"CCCCc1ccc(NCc2nnc(-c3ccccc3)o2)cc1
",4.6913,0.657151314589,1.8882223521593549
"COc1ccc(-c2nn(-c3ccccc3)cc2CCl)cc1
",4.2867,0.644437821278,1.8998320189189288
"Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)c3cccs3)CCO2)n1
",1.87822,0.945547465836,3.8341561269670863
"C[C@@H]1CN(Cc2cc(F)c(O)c(F)c2)C[C@H](C(N)=O)O1
",0.745,0.873826066241,3.392470866028919
"CSc1ccc(NC[C@H](C)Oc2ccc(C)cc2)nn1
",3.38632,0.8098599356530001,2.7660010525456156
"Cc1nn(C)c2ncc(NC(=O)COc3ccc4ccccc4c3)cc12
",3.44742,0.601449832055,2.089687951002121
"Cn1cc[nH+]c1CC1(O)C[NH2+]C1
",-2.3102,0.544063091329,5.849180722246999
"Cc1cc(C)c(C[S@](=O)[C@H](C)c2nc(-c3ccccc3)no2)c(C)c1
",4.67176,0.6382593949750001,3.325065500953317
"c1ccc(N2CCC([NH2+]Cc3ccccc3OC3CCC3)CC2)[nH+]c1
",2.1644,0.879313813519,3.9853119430373503
"O=C(NC1(C(=O)[O-])CCC(c2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21
",4.3716,0.612004966983,2.7174708530904272
"Cc1cc(Cl)cc(C)c1CNc1cccc(C(N)=O)c1C
",3.97626,0.8662154610349999,2.0655472641568657
"CC(C)c1cc(=O)[nH]c2cc(NC(=O)CSc3nc4ccccc4o3)ccc12
",4.5235,0.46539308196,2.371491006201124
"C=CCn1c(SCC(F)F)nnc1-c1ccoc1C
",3.38972,0.59070408225,2.7996080146420788
"C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)c1ccc(-c2ccco2)[nH]c1=O
",3.7922,0.743725567783,3.2159100368045066
"Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C[C@H](O)Cc1ccccc1
",3.0207200000000003,0.652349692759,3.717583721636744
"O=C(/C=C/N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccccc1
",1.8151,0.513585032204,3.0404543070960006
"C[C@@H](CO)NC(=O)N[C@@H](C)c1nc(Cc2ccccc2)no1
",1.4014,0.7566131656849999,2.9787014220343284
"Cc1nnc2n1CCC[C@@H]2NC(=O)N[C@H](CC(C)C)c1ccccc1
",3.50802,0.854172406522,3.177581424185016
"CS[C@H]1CC[C@H](NC(=O)NC[C@@H](C)Cn2cc[nH+]c2C)C1
",1.83002,0.8475445383169999,4.671088354187445
"CO[C@@]1(C)C[C@@H](NC(=O)c2cc(S(=O)(=O)C(C)C)ccc2F)C1(C)C
",2.9412,0.8006064306630001,3.570655340344695
"CC(C)c1cc(N2CCC[C@H](N3CCCC3=O)C2)nc(C(F)(F)F)n1
",3.21,0.821827895533,3.1537275512431577
"NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)CC2CCCC2)CC1
",1.9375,0.90270864046,2.5368081157120517
"CCC[C@H](Cc1ccccc1)NC(=O)N1CCC([NH+]2CCCC2)CC1
",2.2505,0.817780921589,3.8019947707419455
"O=C(NCc1ccc2c(c1)OCO2)c1cnn2c(-c3ccccc3)ccnc12
",3.055,0.588842535704,2.221794940399453
"COc1ccc(C[C@](C)(O)CNC(=O)C(=O)Nc2ccccc2F)cc1
",1.8827,0.6909862836399999,2.5462306373060954
"Cc1sc2ncnc(Nc3cc(Cl)c(N)c(Cl)c3)c2c1C
",4.94074,0.62154878639,2.418552108495829
"Cc1nn(C)cc1C(=O)Nc1ccc(-c2ccccc2)cc1
",3.64782,0.77927409673,1.7617563242197214
"COc1ccc(/C=C2\SC(=N)N(C)C2=O)cc1OC
",2.18467,0.863487226933,2.375846576660612
"COc1ccccc1NC(=S)NCCc1cc2c(C)ccc(C)c2[nH]c1=O
",3.68264,0.572437809296,2.2430136136598837
"O=C(NNc1ncnc2ccccc12)c1ccc(Br)cc1
",3.1492,0.707415423711,1.9277694716301497
"C[C@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccc2c(c1)NC(=O)CO2
",2.3655,0.7212934213590001,3.0343217400500877
"C[C@@H]([NH2+][C@H](CO)c1ccccc1F)c1cc(F)c(F)c(F)c1
",2.6010000000000004,0.64411240696,3.881524325260135
"C[C@@H]1Sc2ccc(C(=O)N(C)Cc3ccc([C@@H]4C[C@H]4C)o3)cc2NC1=O
",4.1079,0.846619636026,3.547272169763916
"C[NH+](C)CCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2
",-0.3293,0.715537784051,3.3812938520580804
"Oc1ccc(C[NH+]2C[C@H]3CC[C@@H]2C3)c(O)c1
",0.665,0.697815458014,5.560785719039693
"C[C@@H]1CCO[C@@H]1C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
",3.2343,0.910831751648,3.3552153564318274
"COc1ccc(C(=O)Nc2nc3c(Br)cccc3s2)c(OC)c1
",4.3283,0.687189385288,2.040856932737146
"Cc1ccc(S[C@H]2CCCC[C@H]2C#N)cc1
",4.1695,0.7327481925229999,3.058519042083917
"O=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)COCc1ccc(Cl)cc1
",4.2946,0.464057573282,2.5430221964957465
"CCc1csc(CNC(=O)[C@H](C)n2cnc3ccccc32)n1
",2.9326,0.7804326623219999,2.8112791753588624
"Cc1ncc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(=O)N(C)C)cn1
",1.1872200000000002,0.924154508664,3.192863773876081
"CC(C)Oc1cccnc1C(=O)Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1
",3.8034,0.783644275953,2.9580496971441668
"C[C@@H]([NH2+]C1(CNc2ncccc2F)CCOCC1)c1ccccc1
",2.5064,0.854498479705,3.7141000507335526
"CCCNC(=O)CC[NH2+][C@@H]1CSCCc2ccccc21
",1.4967,0.842793674789,3.7502390254619904
"COc1ccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1OC
",3.3113,0.8699730984899999,1.769066620792028
"CS(=O)(=O)N1CCN(C[C@@H](O)c2ccccc2Cl)CC1
",0.9506,0.910858990405,2.5089190061709363
"COc1ccc2c(c1)=C[C@@H](CN(C(=O)c1ccco1)c1ccc(C)c(C)c1)C(=O)[NH+]=2
",0.8891399999999999,0.697291946549,3.8382862439290415
"O=C(NCCC(=O)N1CCCCC1)c1cc(F)ccc1F
",2.0972,0.928515418364,1.8583867755821049
"CCOC(=O)[C@@H](CC)[NH+]1C[C@H]2CC=CC[C@@H]2C1
",0.809,0.589602549512,5.026467915986966
"COC(=O)c1ccc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1
",3.08432,0.42992743389,1.96677387353928
"CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)N1CC[C@H](C[NH+](CC)CC)C1
",1.0174,0.6921227902889999,4.5518378564239335
"Cc1nc2sc(C(=O)N(C)Cc3ccccc3)c(N)c2c(C)c1C
",4.07596,0.7531838509569999,2.286265671122885
"C[NH2+][C@H](Cc1ccc(OC)nc1)CC(C)C
",1.2406,0.7971660955750001,3.7037501476662924
"CC[C@H]1CC[C@@H]([NH+](C)Cc2nnc(C)n2C)C1
",0.71692,0.851630820544,4.753356520733283
"Cc1noc(C)c1CN1CCN(C(=O)CN2CCOC[C@H]2C)CC1
",0.6563399999999999,0.819294663468,2.867917549117521
"NC(=O)c1ccccc1OCCOc1ccc(F)cc1
",2.3824,0.82372053928,1.6247473743388063
"Cc1cccc2c1N(C(=O)c1cnn3cc(Br)cnc13)CC2
",3.00312,0.665845615118,2.5736859945493933
"Cc1ccc(NC(=O)C(=O)N(C)CCCc2n[nH]c(N)c2C#N)cc1
",1.2017,0.7132563598810001,2.7205020722970445
"CC[C@@H](C)[NH+](CC)[C@@H]1CCc2cc(OC)ccc2[C@@H]1[NH3+]
",0.9963,0.840424468848,4.9627419552413095
"Cc1cc(N2CC[NH+](CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)nc(C(C)C)[nH+]1
",1.60244,0.5425562515569999,4.283331174249296
"Cc1ccc(C)c(SCC(=O)NC[C@H]2CCCO2)c1
",2.6907400000000004,0.838627390003,2.502390475982338
"COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1
",3.2444,0.452635854204,3.4212638807506828
"C=CC[n+]1c(Nc2ccccc2OC)sc(NC(C)=O)c1-c1ccccc1
",4.5992,0.444678522081,2.784011875923936
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)NCc1cnn(C)c1
",2.6468,0.942889980516,3.093720208502834
"CCN(C[C@H]1COc2ccccc2O1)C(=O)COc1ccccc1C#N
",2.62558,0.796569934792,2.7343436373060968
"C[C@@H]([NH2+]CCCc1ccc(Cl)cc1)c1ccc([S@](C)=O)cc1
",3.3346,0.75887932684,3.763662216078994
"O=C(NCc1ccccc1OCC1CC1)N[C@H]1C[C@H]2CC[C@@H]1O2
",2.5945,0.84565864375,4.091405654412911
"Clc1cccc([C@@H]2C[C@@H](c3ccccc3)Nc3ncnn32)c1
",4.0778,0.7466273424519999,3.34685598206487
"C[C@H]1CCCC[C@@H]1NC(=O)CCn1cc(C(=O)[O-])cn1
",0.3316,0.859729191482,3.4105290162120685
"CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(F)cc(F)c3)ccc21
",2.9293,0.900251506275,2.173253911761929
"CCC[C@H](C)[NH2+][C@H](C)c1ccc(Cl)s1
",3.2145,0.7908834329709999,4.3371258047776635
"C[C@H]1CCCCN1C(=O)c1ccc(Cn2nnc3ccccc32)cc1
",3.4942,0.720078865571,2.4371793861265605
"CCNC(=O)C[NH+]1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
",1.626,0.781900051306,3.8570184457742247
"O=c1c2c3c(sc2ncn1CC[NH+]1CCC(O)CC1)CCCC3
",0.3764,0.87177587204,3.693641954374522
"CC(=O)NCC[NH2+]C[C@@H]1CSc2ccccc21
",0.5754,0.7662356964489999,3.9977903748949215
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC[C@@H]1C(=O)[O-]
",2.04802,0.851572057363,3.0203799621654044
"O=C(NC1CC[NH+](C[C@H]2CCOC2)CC1)c1ccc(C(F)(F)F)cc1
",1.519,0.866291991457,3.78404726484248
"COc1ccc(F)c(NC(=O)c2ccc(CNC(N)=O)cc2)c1
",2.2549,0.791073755965,1.755662609512294
"O=C(Cc1cccc(CNC(=O)c2ccnc3c2OCO3)c1)NCc1cccs1
",2.6607,0.6239215762520001,2.5208395821547107
"CCOc1ccc(NC(=S)NNC(=O)c2cc(Cl)sc2Cl)cc1
",4.085,0.522273403904,2.2211356864353733
"CCOC(=O)c1cnc2c(C(=O)OCC)ncn2c1[O-]
",0.1563,0.751787365917,2.9165888023844437
"CNc1cc(C)c(S(=O)(=O)N[C@H](C)C2CC2)cc1[N+](=O)[O-]
",2.02172,0.620807193282,2.9403318661767024
"C/C(=C/C(=O)Nc1cn(C)nc1-c1ccccc1)c1ccc(F)cc1
",4.2682,0.694466334696,2.2158566532947357
"O=C(Cc1csc([C@H]2CSCCS2)n1)c1ccccc1
",4.0896,0.7638943540500001,3.2111002222429983
"CSCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1
",2.9008,0.884112451699,1.6895458368598106
"CC[NH+](CC(=O)N(C)Cc1ccc(Cl)s1)[C@H](C)c1ccc(C#N)cc1
",2.89758,0.800629969978,4.027911435019251
"COc1ccc(CNC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1O
",3.1379,0.839230894936,2.3280046227393463
"C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cnn(C)c2)SC1=S
",3.3825,0.626588724297,2.8598911923741053
"C[C@@H](NC(=O)C(=O)Nc1ccccc1-n1cncn1)c1ccc(Cl)cc1
",2.7366,0.688362739783,2.5813849512354103
"Cc1nc([C@@H]2CCCCN2C(=O)C[NH+](C)C)ncc1C(=O)N1CCCCC1
",0.60922,0.853941481172,3.623332676482076
"O=C(c1cccc(Cl)c1)N1CCC2(CC1)Nc1ccccc1-n1cccc12
",4.6877,0.638117406642,2.9017437357758813
"CNC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2SC(F)F)CC1
",1.3692,0.668341813916,3.9436727017448314
"O=c1c2nnc3c(-c4ccccc4)cnn3c2ccn1Cc1ccccc1Cl
",3.8079,0.4575030760760001,2.3797756497283284
"O=C(C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN(c2ncccn2)CC1
",1.1974,0.6914889537860001,3.9651700137761328
"CCCCCN(C(=O)Nc1nnc(C2CC2)s1)C(C)C
",3.848,0.752947116161,2.4090391520347936
"C[C@@](Cc1nc2ccccc2s1)(C(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccccc1
",2.9855,0.524548796109,2.9744952444226485
"Cc1cc(CN2CC(=O)N[C@@H](C)C2=O)cc(C)c1F
",1.28944,0.8847324338860001,2.982913100416725
"Cc1cc(C(=O)N[C@H](C(=O)[O-])C(C)C)c(C)s1
",0.86924,0.879853801196,3.1666658066060687
"C[C@H]1CN(C(=O)c2cc(C3CC3)nn2C(C)(C)C)CC(C)(C)O1
",3.155,0.8294174916500001,3.3266690734013906
"CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c1
",2.7609,0.532785994098,3.953445237603708
"Cc1nc(-c2ccsc2)sc1C(=O)NNC(=O)OC(C)(C)C
",3.34952,0.807055549114,2.456067972571372
"CCOC(=O)c1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",2.4022,0.5946292738369999,2.0652631538364474
"COCCOc1cccc(CNC(=O)c2c(C)cc(C)[nH]c2=O)c1
",1.94694,0.764807049216,2.147652551406781
"Fc1ccc2ccnc(N3CCO[C@H](c4ccc(Br)cc4)C3)c2c1
",4.7143,0.608575799293,2.700324226557729
"N[C@H]1Oc2c(ccc3ccccc23)C(=O)[C@@H]1C1[NH+]=c2ccccc2=[NH+]1
",-2.2438,0.500177539807,4.576519443449176
"Cc1cc(N(Cc2ccco2)C2CC2)c([C@@H](C)O)cc1F
",3.94942,0.8742836857430001,3.028287540157895
"C[NH+](C)CCNCc1cc(Cl)cs1
",0.6356,0.7080259462080001,4.051397442316518
"C[C@@]([NH3+])(Cc1ccc(Br)s1)c1cc(F)cc(F)c1
",3.4886,0.870855410407,3.5695480102550725
"CN(C)C(=O)C1CC[NH+]([C@@H]2CCCc3ccc(Br)cc32)CC1
",2.2096,0.855475234022,4.108173326369143
"CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C)CC2)cc1
",-0.0896,0.7282990421109999,3.1212860187853373
"C[NH2+][C@H]1CC[C@H](C(C)(C)C)C[C@H]1Cc1cccc(O)c1
",2.9589,0.8664753317649999,4.1423082309364485
"COc1ccccc1[C@@H](NC(=O)N[C@@H](C)c1ccco1)c1ccccn1
",3.833,0.6853980834100001,2.987682919075501
"C=CCN1C(=O)/C(=c2\sc3nc(-c4ccncc4)nn3c2=O)c2ccccc21
",1.6635,0.503823011895,2.682241732696852
"CCn1cc(Cl)c2nc(CCl)cc(=O)n21
",1.9081,0.7635916205850001,3.454115858015924
"COC(=O)C1(c2nc3cnccc3n2C(C)C)CC1
",2.2168,0.795112187356,2.8482879967789554
"CCc1nc(CS(=O)(=O)[C@H](C)c2nc(C3CC3)no2)cs1
",2.6419,0.807675512694,3.3583344897600163
"C[C@H](Nc1ccc2c(c1)oc(=O)n2C)C(=O)NCCc1ccc(F)cc1
",2.4299,0.7103290843340001,2.6436800840921872
"CCN(CC)C(=O)c1ccc(C(=O)N2CC[C@@](F)(C(=O)OC)C2)cc1
",1.8958,0.765586511464,2.86912399035392
"COc1ccc(CCC(=O)N2CCn3c2nc2ccccc23)cc1
",3.0243,0.733858950043,2.120113023770239
"CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",3.2992,0.818177059016,2.732050583741959
"COCCNC(=O)CCc1ccc(F)c(F)c1
",1.66,0.777989449124,1.7851323756212434
"Cc1ccc(N2CCC[C@@H](NC(=O)c3csc([N+](=O)[O-])c3)C2)cc1
",3.36352,0.667941010174,2.7190530694795125
"Fc1ccc2c(c1)C[C@@H](c1nc(C3CCCCC3)no1)CO2
",3.9751,0.812530964863,2.9426754221889557
"Cc1ccc(NCc2ccc3[nH]ccc3c2)cc1
",4.088419999999998,0.6777659949410001,1.8359982997219573
"CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
",3.0246,0.644179866193,2.474369026734472
"CCn1nc(C)c(NC(=O)N2CCO[C@H](c3ccc(F)c(F)c3)C2)c1C
",3.40344,0.8899200607269999,2.91419409884456
"CNC(=O)[C@@H](NS(=O)(=O)c1cnn(C)c1)c1ccc(F)c(F)c1
",0.4639,0.841335863334,2.9203291962505133
"Cc1ccnc([C@]2(C)CCC[NH+]2Cc2c[nH]cn2)n1
",0.60222,0.863363832104,4.959589422087406
"C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)C1
",3.1715,0.8700491216230001,3.7180583938772434
"C[C@@H]1CN([C@H](C(=O)NC2CC2)c2ccc(F)cc2)CC(C)(C)O1
",2.6447,0.923938251598,3.1798505212669923
"CC[C@H](SCc1ccnn1C)c1ccc(F)cc1F
",4.0828,0.791424421277,3.2186837996398108
"Cc1ccc([C@@H]2OCCC[C@H]2NC(=O)N[C@@H](C)c2ccncc2)cc1
",3.67052,0.869086045097,3.213803531861513
"COCCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc3ccccc13)N2
",5.0425,0.448300384296,3.3014583214300544
"Cc1cc(CN2CC[NH+](CCOC(C)C)CC2)ccc1F
",1.25962,0.86077061224,3.4985998133917526
"C[C@H](NC(=O)c1cc(C(N)=O)cn1C)c1ccc(F)cc1F
",1.8932,0.910264459749,2.7139161282364928
"c1ccc(-c2nc(CN3CC(n4cccn4)C3)cs2)cc1
",3.0635,0.733069727555,2.32869572961331
"C[S@@](=O)c1ccc(NC(=O)NCc2ccccc2Cl)cc1
",3.3991,0.8880314040639999,2.440098190699638
"COc1ccc(C(=O)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1
",2.0917,0.693309360044,2.141531252263775
"Cc1nc2ccccc2n1CCNS(=O)(=O)C[C@@H](C)CCl
",2.13902,0.7943450700810001,2.9836026595212903
"Cc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)C(C)C)cc1
",2.98582,0.499240295911,3.7623480527513666
"C[NH2+][C@H]1CC[C@H](S(=O)(=O)Cc2cc(C)cc(C)c2)[C@H]1C
",1.57854,0.925143680715,4.378583475691693
"CC[C@@H](O)CN1CC[NH+](CC2CCOCC2)CC1
",-0.6156,0.7185503172419999,4.355404295727841
"Cc1ccccc1OC(=O)[C@H](C)NC(=O)c1ccccc1
",2.71892,0.689773779437,2.1195362611038093
"Cc1ccc2c(c1)[C@H](C)[C@H](C(=O)NCCc1nc3ccccc3[nH]1)O2
",3.09472,0.7601929796510001,3.141099896557713
"CC[NH2+]Cc1ccc(Cn2ncc(Cl)c2C)nc1
",1.37152,0.897277745095,3.411643480290558
"CCc1ccc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1
",2.6715,0.830551300587,2.6654949246831325
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl
",2.7259,0.520331766384,2.8557686748382562
"COC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3o2)sc2c1CCC2
",4.7844,0.592121783205,2.326967162503836
"CCCN[C@]1(C#N)CCCCC1(C)C
",2.84858,0.7441518432750001,3.790050863089229
"Cc1cccc(CNC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c1
",2.83972,0.940707524543,2.7633088307546423
"O=C(NCC1(O)CCCCC1)c1cc(COc2ccc(F)cc2Cl)on1
",3.4711,0.781295072979,2.4486168075509784
"C=CCn1c(SCC(=O)NC(C)(C)C)nnc1C(C)(C)C
",2.7684,0.6670736381100001,2.6101678162363644
"Cc1nn2cc(CCNC(=O)[C@@H]3CC(=O)Nc4ccc(F)cc43)nc2s1
",2.0230200000000003,0.735951805931,3.2632088597593194
"CCN(CC)[C@H]1CC[NH+](Cc2nnc(C(C)(C)C)o2)C1
",0.8661,0.883181853849,4.7506520781501305
"N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2
",2.66128,0.634427942153,2.8242078992318973
"COc1ccc(OC)c([C@H](N)C(F)(F)C(F)(F)F)c1
",2.9012,0.8579015304790001,2.882791888855179
"N#C/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N
",2.64716,0.513391344241,2.1296575200336303
"CC[C@@H]1CCC[C@@H](N2C(=O)[C@H]3CCCCN3C(=O)[C@H]2C)C1
",2.567,0.78287703318,3.593308215744885
"COc1ccc(CNC(=O)c2cc3c(Cl)ccc4c3n2CCO4)cc1OC
",3.6343,0.7079939981450001,2.3869221656342248
"Cc1ccccc1[C@H](O)CNC(=O)N[C@H](C)CS(C)(=O)=O
",0.76072,0.7342821223989999,2.9627312918022515
"O=C(c1[nH]nc(C2CC2)c1Cl)N1CC[C@@H]1c1ccc(Cl)cc1
",4.1811,0.878199637358,3.05771699882572
"Cc1ccc(C)c(NC(=O)[C@@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1
",1.73774,0.68615688198,2.9735363922802893
"CCC[NH2+][C@H]1CCC[C@@H]([NH+](CC)CC2CC2)C1
",0.5858,0.662108685049,5.902785223679273
"C[C@H](OC(=O)C1C[C@@H](C)O[C@H](C)C1)c1nc2cc(Cl)ccc2[nH]1
",4.0241,0.8287345447579999,3.5354026455817813
"Cc1ccc(C(=O)N(C)[C@@H](C)c2ccc([S@@](C)=O)cc2)cc1F
",3.70472,0.831461911828,2.9757955053152028
"Cc1ccc(C2=C[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)N=N2)c(O)c1
",2.16202,0.7603079843880001,3.2724806373060966
"C[C@@H]1c2nc3ccccc3n2[C@@H](CC(=O)NCc2ccc(F)cc2)C(=O)N1Cc1ccccc1
",4.5264,0.4434216737960001,3.1087693917365837
"CC[C@@H]1CCCC[NH+]1CCCNC(=O)c1ccc(C(C)(C)C)cc1
",2.9514,0.765000912078,3.957471418446864
"COc1cccc(C[C@@H](C)NC(=O)NC[C@H]2CCC[C@@H]2O)c1
",2.0864,0.7566126761149999,3.032714858826963
"COc1ccc(OCCCn2c(C)nc([N+](=O)[O-])c2Br)cc1
",3.33992,0.416555090291,2.362658035623074
"Cc1ccc(N(C)[C@@H](CN)c2ccc(Br)c(C)c2)c(C)c1
",4.51056,0.843175914889,2.74818474803169
"CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCC(N)=O)CO2
",-0.4228,0.789358168293,2.9407794252052337
"COc1ccc(CCNC(=O)Nc2ccc(-n3cccn3)c(Cl)c2)cc1OC
",3.9071,0.609184177767,2.1158044677395846
"Cc1c(CN(C)S(=O)(=O)c2ccccc2)cnn1C
",1.54922,0.860842724561,2.0841879967789545
"Cc1ccc(NC(=O)C(=O)NC[C@H](C)Cc2cccs2)c(F)c1
",3.12912,0.8145769227040001,2.6584690458162683
"Cc1ccc([C@H]2CSCCN2C(=O)[C@H]2CCOC2)o1
",2.24102,0.8355845794419999,3.5180789325769166
"CCn1ccc(C(=O)NCCC[NH3+])n1
",-0.7352,0.637650482158,3.0125504081773453
"CC(C)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
",4.1597,0.873917217258,1.7071646977151038
"CCCCc1nnc(NC(=O)N(C)CC2CCCC2)s1
",3.5346,0.8528264531990001,2.3330340140149186
"C[NH+](CCn1cc([N+](=O)[O-])ccc1=O)Cc1ccc(F)cc1
",0.6105,0.639536225845,3.6480244104516393
"CNC(=O)c1nnn(/N=C\c2ccc(C)cc2)c1OCC(=O)c1ccc(C)cc1
",2.3984400000000003,0.492712523306,2.59516829863192
"CCNC(=O)c1ccc(NC(=O)N[C@H]2CCCc3ccc(F)cc32)c(C)c1
",4.08292,0.731626241787,2.5693506926764087
"N#C/C(C(=O)N1CCN(Cc2ccccc2)CC1)=C1\C(=O)Nc2ccc(Br)cc21
",3.02278,0.5690361048260001,2.4477626045610776
"C[C@H]1CC([NH2+][C@@H]2CCc3c(F)ccc(Br)c32)C[C@H](C)O1
",3.0949,0.866504049365,4.653138970197189
"COCCN1C[C@@H](C(=O)OCc2nc(C)sc2C)CC1=O
",1.29804,0.7490432618639999,3.0281013332613416
"CCOc1ccccc1OCC(=O)NNC(=O)c1ccc(C#N)cc1
",1.79698,0.787238389744,1.8788159165666745
"Cc1csc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1
",4.19254,0.808812384941,2.4977174737131165
"N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1
",2.81058,0.487869653825,2.4519612839800797
"CC(C)([NH3+])c1nc2ccc(Cl)cc2s1
",2.4267,0.7988469522789999,2.9853583184856607
"CCOCCCNC(=O)Nc1ccc(C(N)=O)c(C)c1
",1.64202,0.66786920433,1.9518290821047248
"C#CCNC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1
",1.6321,0.753385605424,2.2105660451631834
"C[C@H](SC[C@H](C)CO)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2
",3.4927,0.78385978787,3.3021641840433205
"CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c1
",3.1458,0.864863006689,2.708474393891977
"C[NH2+][C@H]1CCN([C@@H](C)c2cccs2)[C@@H](C)[C@@H]1C
",2.1012,0.877862222516,4.813232905356549
"COc1ccc(OC)c(-c2cc(C3CCN(c4[nH+]cccc4[N+](=O)[O-])CC3)[nH]n2)c1
",3.2002,0.486490966815,3.2952971096612678
"C[C@@H](Sc1ccccn1)C(=O)NCc1nc2ccccc2n1C
",2.7653,0.728408362116,2.6071645222148714
"COc1cccc(N2CCC[C@@H](NC(=O)[C@@H](C)c3ccsc3)C2)c1
",3.6454,0.876467780614,2.983787986110219
"C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
",2.3914,0.7713863891,2.4269736808533686
"CC(=O)c1ccc(NC(=O)N[C@H]2CCC[C@@H]3OCC[C@H]23)cc1C
",3.27672,0.8268906838869999,3.3442891100788232
"O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1cccnc1
",3.1378,0.7639194274400001,2.4592502624843235
"CC[NH2+]Cc1nc(C)ccc1OC[C@H]1CN(CC)CCO1
",0.57282,0.8141096573119999,3.749792075966913
"C[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2C(C)(C)C)C[C@@H](C)O1
",3.4203,0.909309897951,3.0477307783361236
"Cc1nn(C)c(N2CCOCC2)c1C[NH2+][C@@H](C)c1nnc2n1CCC2
",-0.07257999999999999,0.8446320577140001,3.9109716147883087
"CCOc1ccccc1[C@H](CC)NC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C
",4.42304,0.756579775422,3.2843102497494576
"CC(C)CNC(=O)CCNS(=O)(=O)c1cccs1
",1.1887,0.801551809278,2.0974314385507853
"CC[C@@](C)(NC(=O)c1cccc2ccccc12)C(=O)[O-]
",1.4882,0.923620421088,2.8048893558212864
"CC(C)NC(=O)c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1
",3.8643,0.8119615243430001,1.7222244803237992
"COC(=O)c1ccc(-c2ccco2)n1CC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C
",3.4756,0.812553930888,3.4799951676564347
"O=C(Cn1cc[nH+]c1)Nc1cc([N+](=O)[O-])ccc1O
",0.5547,0.485570068601,3.3264776808249525
"Cc1cc(Cl)c2oc(C(=O)NCCc3csc(N)n3)c(C)c2c1
",3.71424,0.730675678832,2.5402916960507564
"Cc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(-c3cccnc3)nn2)CC1
",3.99442,0.4533506260399999,2.495500660491661
"C=CCn1cc(CN2CC[NH+](C)C3(CCN(C(=O)OC(C)C)CC3)C2)cn1
",0.779,0.78469979949,4.6365191482111525
"C[C@H](NC(=O)c1cccnc1C(F)(F)F)c1ccc(Cl)s1
",4.3063,0.871052224181,2.842598513213876
"COc1ccc(CN2CCO[C@@H]3CCCC[C@@H]32)cc1OC
",2.8472,0.847182153255,2.7912768331461533
"O/N=C1\[C@H]2CC[C@H](C2)[C@H]1[NH+]1CCN(c2cccc(Cl)c2)CC1
",1.6736,0.64796399751,5.283800755560391
"CCC(CC)(NC(=O)Nc1c(C)n[nH]c1C)C(=O)[O-]
",0.45674,0.734198995696,3.2447954050629795
"CC(C)Nc1ccc(F)cc1NC(=O)c1cccc(Oc2cnccn2)c1
",4.4806,0.643368017165,2.2588722155842738
"CC(=O)N1CC[C@@H](C(=O)OCc2nnc(-c3ccccc3)o2)C1
",1.6482,0.80419082303,2.5567687180190664
"O=C1c2ccccc2S(=O)(=O)N1C[C@@H](c1ccco1)[NH+]1CCCCC1
",1.2342,0.899843008565,4.11791007632677
"Cc1ccc(S(=O)(=O)[C@H](C)C(=O)NC2CCC(C)CC2)cc1
",2.85212,0.919728980693,2.5388379665676557
"C[C@H](Sc1nnc2n1CCCCC2)C(=O)c1ccc(F)cc1F
",3.6462,0.614487132073,2.8262842640115355
"CC(C)C[C@H](C)CC(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",2.9056,0.833021557559,3.703996216674257
"C[C@@H]1SCCC[C@@]1(CC(=O)[O-])[NH+]1CCCC1
",-0.5406,0.75316414109,5.8352640588063265
"CCCN1CCO[C@H]([C@H]([NH2+]C)c2ccc(F)c(F)c2)C1
",1.3099,0.893574424427,3.89810401621207
"Cc1nc2c3ccccc3nc(S[C@H](C)c3ccccc3)n2n1
",4.43922,0.395531610429,2.642731477647498
"Cc1ccccc1N1C(=O)N(c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
",3.26062,0.743346548201,3.0553780284258463
"Cc1ccncc1NC(=O)NNc1ncccc1Cl
",2.58702,0.751709064736,2.3076566358322097
"C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)N[C@H]1CCCC[C@H]1C
",3.5969,0.536757948038,3.2693724068555925
"COc1ccnc(N2CCN(C(=O)[C@H](C)CCc3cccc(F)c3)CC2)n1
",2.5418,0.778553187264,2.7567225392508856
"Cc1ccc2ncc(C(=O)NCc3nc(-c4ccncc4)cs3)n2c1
",3.09122,0.606827331238,2.4960788441850705
"CCOc1cccc(/C=C(\C#N)C(=O)c2cc(C)n(CC(F)(F)F)c2C)c1
",4.85582,0.39326094633,2.557502568792712
"O=C(NCCc1ccccc1)c1cccc2c1N[C@@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@H]21
",5.3938,0.296436888415,3.3699010333906827
"CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1
",2.0303,0.8371833791869999,3.1126467402168805
"COc1ccc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)cc1OC
",3.0501400000000003,0.8015779306049999,2.0735509858082004
"CCNC(=O)[C@@H]1C[C@@H](NC2CC[NH+](CC)CC2)C[NH+]1Cc1ccc2ccccc2c1
",0.1585,0.539216534916,5.079846222322267
"CCC[C@H]([NH3+])C[S@@](=O)Cc1cc(C)cc(C)c1
",1.96274,0.8330469630149999,3.957050860950724
"Cc1cccc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)c1
",3.52112,0.501595780898,2.171239052873224
"COC(=O)[C@@](O)(CC(=O)Nc1ccccc1C)C(F)(F)F
",1.7900200000000002,0.8375944521750001,2.707688789253627
"CCC[NH2+][C@@H](c1ccnn1C)C1(N(C)C)CCCCC1
",1.6991,0.8673091595479999,4.306965844332773
"O[C@H]1CCC[C@H](C[NH2+]Cc2c(Cl)cccc2N2CCCC2)C1
",2.5547,0.8722142848819999,3.824549421413981
"CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCc3ccccc3)CC2)cc1
",2.7522,0.7036368352399999,1.9834400055888683
"CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1
",4.08662,0.7051087883930001,2.3671968410326536
"COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)sc3Cl)nc12
",5.9152,0.37437463722,2.5248665831242025
"Cc1nnc(SCC(=O)N[C@H](CC(C)C)c2ncnn2C)s1
",1.97072,0.7799137919050001,3.143536390275093
"c1ccc(CCN(Cc2c[nH]c[nH+]2)[C@H]2CCOC2)cc1
",1.6624,0.876011354056,3.9018127124646416
"CCOc1ccc(NC(=S)N/N=C2\C3CN4CCN(C3)CC2(CC)C4)cc1
",2.3851,0.598015142819,4.052592121687893
"CC1(C)CCc2ccccc2[C@@H]1NCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21
",2.5264,0.804337494912,3.1635201291927206
"CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(C)c2)n2nc(CCCO)nc2N1
",3.57812,0.552010143729,3.1566219843119665
"CCNC(=O)COC(=O)/C=C/c1ccccc1Cl
",2.0325,0.659169754662,1.9336108106073
"COc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(C=O)CC4)cc3C2=O)cc1
",1.41,0.585094874409,2.2594260847482417
"O=C(N[C@H]1CCc2ccccc21)c1ccc(Cl)nc1Cl
",3.8057,0.831219883979,2.5595306072014843
"O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
",1.7901,0.378795651902,3.2619467226469285
"C[C@@H](Cc1cccs1)N(C)C(=O)CSc1nnnn1C1CCCC1
",3.0314,0.698034943266,3.047026844809042
"COc1ccc(C2=C(O)C(=O)N(Cc3ccc(SC)cc3)[C@@H]2c2ccccc2F)cc1
",5.609,0.499099050297,2.7051366696266523
"C=CCN1C(=O)N=C(N)[C@]12CCS(=O)(=O)C2
",-0.4775,0.688809491101,4.662583239727299
"O=C(NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)o1
",0.6992,0.7806539896570001,3.2865800823304885
"Cc1cc2c(cc1C)O[C@H](C(=O)NCCc1n[nH]c(=S)n1C)C2
",1.75693,0.843272248435,3.0980411612008845
"Cc1ccc(C(=O)N[C@@H](C)c2cn(C)nc2C)cc1[N+](=O)[O-]
",2.43614,0.693307953531,2.6301797527475745
"C[C@@H]1C[C@H]1COC(=O)C[NH+](C)Cc1ccccc1
",0.9005,0.769849079226,4.193724029369093
"CC(C)[C@@H](C)NC(=O)Nc1ccc2nc(C3CC3)oc2c1
",3.8712,0.8677377667899999,2.7163981502374703
"Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3O)nc2c1
",5.28902,0.287510343519,2.295607245407874
"C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCNC(=O)C1
",-0.1792,0.7486758232899999,4.164405924303976
"CC(C)CC[C@]1(C[NH3+])CCC(C)(C)[C@H]1O
",1.8318,0.741725738699,4.553768465575518
"N#Cc1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1
",2.14538,0.931953580128,1.9309759626458136
"CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)N3CCNC3=O)CC2=O)cc1
",0.5332,0.74189575939,2.767755146117704
"COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2csc3nc(C)cc(=O)n23)c1
",3.67992,0.492413675176,2.4642674393315964
"Cc1cc(C)c(-c2csc(NC(=O)CC3=c4ccccc4=[NH+]C3)n2)c(C)c1
",1.62866,0.7334372628720001,3.26570698081904
"COC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)c2ccc(C)o2)c1C
",2.81056,0.845124663171,2.7726144333212392
"COc1ccccc1CNC(=O)c1cn(C)nc1CC1CCN(C(=O)C(C)(C)C)CC1
",3.1859,0.7584790844429999,2.557412111473596
"CCC[C@H]1[C@@H](C)CCC[NH+]1Cc1cc[nH]n1
",1.3932,0.801209670552,5.4660756874211645
"COC(=O)N1C[C@H](c2ccccc2)OC[C@@H]1C
",2.2148,0.7508327968690001,2.934375819144705
"COC(=O)c1ccc(N2C(=O)C=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
",2.3382,0.362135269684,2.2752660279252
"C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O
",2.61738,0.79075769132,2.6210714942958404
"COc1ccc(COCCCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1
",3.7831,0.692401387556,2.771427947887572
"C[C@H](Oc1ccccc1C#N)C(=O)/N=c1\[nH]nc2ccccn12
",1.42888,0.799517151615,3.435749836900186
"c1csc(CN2CCCN(c3ccc(Cn4cc[nH+]c4)cn3)CC2)c1
",2.5193,0.705617101321,3.1332912361766425
"CCCCNc1nc2cc(F)ccc2s1
",3.6474,0.7806304641089999,2.0197696125427367
"CC[NH+](CCC(F)(F)F)Cc1ccc(OC)cc1O
",1.758,0.837336895156,3.9555565393307535
"CC[C@H](c1ccncc1)N(C)C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.4274,0.889485923223,3.6517169933999742
"CCOC(=O)C1=C(C)[C@@H](C(=O)NCC(C)C)C(C)=N1
",1.6864,0.776063277702,3.2757055529054133
"O=C(Nc1cccc(-n2cnnn2)c1)c1ccc2nccnc2c1
",1.8578,0.623051186105,2.180933995755998
"CC(C)NC(=O)Nc1ccc(CNC(=O)N(C)[C@@H](C)c2cccc(O)c2)cc1
",3.8247,0.590852766444,2.602634691506097
"C[NH+](Cc1c[nH]nc1-c1ccccc1F)CC1CCOCC1
",1.6571,0.8893507783319999,4.054167533875345
"C[C@@H]1CC([C@@H](O)[C@]2([NH+](C)C)CCC[C@@H](C)C2)C[C@H](C)C1
",2.513,0.815582147421,5.121597696949639
"COc1ccsc1C(=O)N[C@@H]1CCC[C@@H]1C#N
",2.17878,0.89677351107,3.2842306268370125
"Cc1ccccc1Cc1cnc(NC(=O)c2cnccn2)s1
",3.08462,0.794006829512,2.2245731168021408
"CC[C@H]1C(=O)N[C@H](C)C(=O)N1CCc1ccc(F)cc1C
",1.80212,0.926213465334,3.144226086481257
"CC[C@@H](NC(=O)N[C@@H]1COc2ccccc21)[C@H]1CCCO1
",2.3769,0.89533779188,3.452802095183875
"NC(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
",1.9643,0.679065700423,1.6468481995575015
"C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccc2c(c1)OCCO2
",2.9192,0.32185884378,2.8629782106317627
"C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)CCCC(C)(C)C
",4.1598,0.757528251,3.236914325260135
"CCc1nc(CNc2ccc(C(=O)N3CCCC[C@H]3C)c(Cl)c2)no1
",3.9121,0.843585193378,2.822075000487116
"O=C(c1cnc(NCc2ccsc2)c(Cl)c1)N1CCOCC1
",2.881,0.92437469065,2.3169204725713737
"CCOC(=O)c1ccc(NC(=O)N(CC)CCO)cc1
",1.7094,0.783595679822,1.8507924387480816
"O=C(NCCCOc1ccc(F)cc1)N[C@@H]1C=C[C@H](CO)C1
",1.8308,0.535091447968,3.1704670725128823
"O=C(NC1CCN(C(=O)CSc2cccs2)CC1)c1ccccc1
",3.2612,0.81918021843,2.08697126552848
"CC(C)(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CC[NH+](CC3CC3)C2)C1
",0.4545,0.799731468847,4.441324260514049
"C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N(C)Cc1nccn1C(F)F
",3.8823,0.863760464575,3.697995457537038
"Cc1cc(=O)c(C(=O)NCC[C@@H]2C[C@H]3CC[C@@H]2C3)nn1-c1ccccc1
",3.09702,0.8889243242139999,3.9523610609142192
"O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@H]1CC(=O)N(c2ccccc2)C1
",3.1961,0.542772233838,2.591165696094043
"CC[NH2+][C@@H](C(C)C)[C@](C)(CC)[NH+]1CCCCC1
",0.8318,0.699464510188,5.707415409445707
"O=C(CCC(F)(F)F)N[C@@H]1CCN(c2ccccc2Br)C1
",3.4865,0.866615670792,2.6936689725186365
"COc1cc(CNC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1OCc1ccccc1
",3.8217,0.522467720713,2.0931102761673497
"COc1cccc(CO[C@H](C)C(=O)Nc2cc(F)ccc2F)c1
",3.5172,0.865100112688,2.3150714496624225
"Cc1nn2cc(C(=O)Nc3ccccc3CC(=O)Nc3ccccc3C)nc2s1
",3.84114,0.511397364259,2.361888091122708
"O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2oc1=O
",3.6455,0.723289071566,1.9263323742166865
"Cc1cc(C[C@H](C)[NH3+])ccc1N1CCC(C)(C)C1
",2.40422,0.8736353851819999,3.383387884666376
"COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)n3C)[C@@H](c3ccco3)C2)cc1
",3.9487,0.361354505284,3.022154093412305
"C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2ccccc2)o1
",5.1322,0.274967221679,3.1832884424792414
"O=C(NCCSC1=c2ccccc2=[NH+][C@H]1c1ccc(F)cc1)c1cccs1
",1.6137,0.626408105701,3.620301282027098
"CC[NH+](C)C[C@H]1CCN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1
",-0.1149,0.738804037023,3.5994748210144465
"COc1ccc([C@H](C)[NH2+][C@@H](C)C2CCC2)cc1Cn1cccn1
",2.753,0.8491914819480001,3.8106612735915912
"Cc1ccc(CNC(=O)CSc2nncn2Cc2ccco2)cc1
",2.63632,0.666111093654,2.1961086281658417
"CC[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2cnccc2C)C1
",-0.28838,0.777638954017,4.0296735938603865
"CCOc1ccc(NCc2cnc(-c3cccnc3)s2)cc1
",4.2159,0.710848199332,2.0994499844056933
"Cc1nc(Nc2ccc(C(=O)[O-])cc2)c2c(C)c(C)sc2n1
",2.72366,0.800363411259,2.611854756934552
"CC[C@H]1C(=O)NC(=O)CN1c1ccc(C#N)c([N+](=O)[O-])c1
",0.7078800000000001,0.505674400708,3.1922479059264277
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CCCc2ccccc21
",3.2278,0.864003611646,2.833457697207768
"Fc1ccc(-c2nnc(C[NH+]3CCC[C@@H]3c3cccc(Cl)c3)o2)cc1
",3.4491,0.760049453453,3.961824185282687
"CSc1nc(SC)c2c3c(sc2n1)CN(C)C(C)(C)C3
",3.9016,0.458758348489,3.1747037674194085
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1
",0.9648,0.56226870985,3.9029288862247618
"CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)c2ccc(Cl)c(Cl)c2)C1
",4.3580000000000005,0.7523033982199999,3.3068883092854264
"CCC1(c2nc(-c3cncc(Br)c3)no2)CC[NH2+]CC1
",1.8991,0.933838102681,3.8651516044100056
"C[C@@H](CNC(=O)CN1C(=O)c2ccccc2C1=O)NC(=O)CN1C(=O)c2ccccc2C1=O
",0.1997,0.5962443197680001,2.7033743838760067
"O=C([O-])c1sccc1[S@](=O)O
",-0.3078,0.6733281245370001,4.207808977508366
"COc1ccc(-c2csc(NC(=O)NC[C@@H]3CCCO3)n2)cc1
",3.1192,0.870178941754,2.476139514386878
"Cc1occc1C(=O)N[C@@H](C)c1nnc2n1CC[NH+](Cc1ccc(CC(C)C)cc1)CC2
",2.51022,0.595911421394,4.147754485617243
"C[NH+](C)[C@@H](CNC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)Cc1ccccc1
",0.2947,0.657347439323,4.050863464623484
"Cc1nc(-c2cccc(NC(=O)[C@@H]3CCO[C@@H]3C)c2)no1
",2.40852,0.937789848531,3.1446476654286246
"CNC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc(=O)[nH]c1=O
",-1.1865,0.64569292283,2.765588999043836
"O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N(Cc1cccc(F)c1)C[C@@H]1CCCO1
",2.1769,0.647410006559,2.8207361110689426
"CCO[C@@H](C)c1nc(=O)c(-c2ccc(C)cc2)c([O-])[nH]1
",1.91642,0.928168608394,3.2960955096674387
"CC(C)[C@H]1CN(C(=O)c2ccnn2C)CCC(=O)N1Cc1ccc(F)cc1
",2.4585,0.8279635322319999,2.9260081096804558
"CN(Cc1ccc(Cl)s1)C[C@@H](O)c1ccc(F)c(F)c1
",3.8451,0.876749405853,2.7461615236534542
"CC[C@@H](C)N(Cc1c[nH]c2ccccc12)C(=S)Nc1cccc(C)c1
",5.47382,0.579850715877,2.6887521402487646
"O=C(CN1CC[NH+](Cc2cccc(O)c2)CC1)Nc1ccncc1
",0.1264,0.7491559811310001,3.2372958809130963
"CN(C)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c[nH+]1
",1.869,0.620301497847,4.136070280263678
"NC(=O)c1ccccc1NC(=O)Cc1csc(NC(=O)NC2CCCC2)n1
",2.4873,0.606638638297,2.151381106693167
"C=CCNC(=S)N/N=C1\C2CN3CCN(C2)CC1(C(C)C)C3
",0.8959,0.464374343296,4.610325993463428
"O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2ccccc2n1
",4.7939,0.705438425057,1.8372436204321687
"O=C(c1c(F)cccc1F)N1CCN(Cc2cnc3ccccn23)CC1
",2.5705,0.72265986857,2.3414221048482755
"Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(C)c1
",3.19348,0.83959755552,2.105782369837488
"C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl
",4.3835,0.620480765656,2.6640825844524483
"CCc1ccc(C(=O)NNC(=O)N[C@H](C)c2ccccc2C)cc1
",3.26262,0.742767009773,2.3310874248519724
"CSC[C@@H](C)C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
",2.1039,0.8373012775740001,2.611837826688941
"CC[C@@H]1CCCCN1C(=O)CCc1nc(-c2ccncc2)no1
",2.8553,0.842024612559,2.6988352663960637
"C[C@H]([NH2+][C@@H]1CCC[C@H](C2CC2)C1)C1CC[NH+](C)CC1
",0.8318,0.7641457685840001,5.657096111004259
"O=C(NCc1ccccc1Cl)c1nn(-c2ccccc2)c2c1COC2
",3.4859,0.7635325140379999,2.3159081381787505
"CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@@H](O)[C@H]1O
",0.5473,0.6510098402269999,3.3923103160023107
"O=C(c1cn[nH]n1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",0.6976,0.918428633677,2.411861492430848
"CNC(=O)NC(=O)[C@H](C)[NH+]1CCC[C@H](COC)C1
",-1.2282,0.623725562282,4.730908851975058
"Cc1nc([C@@H]2CCC[NH2+]C2)cc(N2CCC(C(=O)NCc3ccccn3)CC2)n1
",1.15362,0.803159589471,3.6254050965129823
"COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]2c2ccc(F)cc2)cc1
",5.6107,0.533645691607,2.866630732447337
"CNc1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1
",2.6871,0.918547493262,2.6482608882296343
"C/[NH+]=C(/[S-])Nc1cccc(Cl)c1C
",0.67362,0.41583463437,3.5549008489099254
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)CCCOCc1ccccc1
",1.6515,0.77755821253,4.012247297477087
"CCc1ccc(OCCCC(=O)NC(C)(C)C)c(Br)c1
",4.0852,0.761758901266,2.0129696415452845
"CC[C@H](CSC)NC(=O)NCCc1ccccc1C
",2.97832,0.797995160848,2.6655195035585333
"Cc1cc(C)c(NCCOc2ccc(C)c(C)c2)c(C)c1
",4.7196,0.766186357492,1.8976717371430445
"C[NH+]1CCN(c2cccc(Cl)c2C[NH2+]C[C@H]2CCC[C@H]2O)CC1
",-0.1009,0.722827951118,4.960329342445814
"Cc1cccc(C)c1NC(=O)CNc1ncnc2sccc12
",3.35874,0.760389554686,2.212556324219724
"C[C@H]([NH3+])[C@@H](C)c1ccccc1Br
",2.1830000000000003,0.807048676284,3.636843106404292
"CC[C@H](C)C[NH2+]C[C@@H](C)c1c(C)noc1C
",2.00444,0.808494679401,4.556497046283964
"CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2C[C@H]1CCCO1
",3.177,0.60618119779,3.884892694865489
"COc1ccccc1NC(=O)OC[C@H]1CCCC[C@H]1C[NH3+]
",2.292,0.8758549465979999,3.2847268961978564
"CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cc(C)ccc4OC)C3)c2)no1
",3.71692,0.521585500285,2.997507391751721
"COCCN(Cc1cccnc1)C(=O)CC1(O)CCCCC1
",2.1419,0.841144018104,2.4428794011428003
"COCCn1c(C(=O)N[C@H](CO)c2ccccc2F)cc2ccccc21
",2.8902,0.678693385657,2.6971968015472605
"O=S(=O)(c1cc(F)cc(F)c1)N1CCC[C@H]1c1cccc2c1OCCO2
",3.2618,0.805561307854,2.8986153046657632
"CC1CCC([NH+](C)CC[C@H]2CCC[C@]2([NH3+])CO)CC1
",0.243,0.674626602827,5.513453633984424
"Cc1cc(C)c([C@@]2(C)C[NH+]=C(N)N2C)c(C)c1
",0.16776,0.743164953056,4.137505037375298
"COc1ccc2nc(Nc3nnc(-c4cccs4)o3)sc2c1
",4.16,0.582052177425,2.381911522867231
"CC(=O)N(Cc1ccc(NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)cc1)C1CC1
",2.8309,0.776045636874,2.938872929911401
"CN(C(=O)c1ccc(NC(=O)CC2(O)CCCC2)cc1)C1CCCCC1
",3.725,0.818642452424,2.3054045414387137
"O=C(C[NH+]1CCCC[C@@H]1CN1CCOCC1)NCCC1=CCCCC1
",0.7627,0.677863012411,4.272005405913222
"CC(=O)N1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)N[C@@H](C)C[NH+](C)C)C1
",1.15602,0.6916275215809999,4.3976023320243005
"C[NH+](C)[C@@H]1CCCN(c2cc(C(=O)NC3CC3)c3ccccc3n2)C1
",1.2403,0.8916487751559999,3.428366874809976
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=O)C1C[C@H](C)O[C@H](C)C1
",3.767,0.8351121912170001,3.9571963721928007
"COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccccc3OC)cc1)=C2
",4.6764,0.481253510027,2.4412902865655517
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)Nc2ccc(C(N)=O)cc2)C1
",2.1917,0.726195726277,2.5326710219214816
"O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)c1ccccc1-2
",2.408,0.497600976839,2.2846855798380687
"CSc1nccn1-c1ccc(C(=O)Nc2ncc(Cl)s2)cc1
",3.9564,0.698683761604,2.3826310494944494
"CCOc1ccc(C(=O)N(Cc2ccco2)c2nc3c(F)cccc3s2)cc1
",5.2741,0.429410642342,2.2243340403891576
"CNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
",0.4166,0.744628369936,2.3295937065349026
"Cc1cc(NCC[C@@](O)(c2ccc(C)o2)C(F)(F)F)nc(C)n1
",3.24696,0.8668360976809999,3.2845009084093206
"COc1ccc2c(c1)[C@](O)(CCc1cccs1)CC2
",3.5233,0.902653700142,2.9658636228354838
"C#CC[NH+](CC(=O)[O-])Cc1cccc2ccccc12
",-0.3922,0.764846644192,4.098023809315672
"Cc1ccc(C(=O)NNC(=O)c2cccc(C(=O)OC(C)(C)C)c2)o1
",2.61812,0.656762449429,2.108105987307864
"CCOC(=O)C1(NC(=O)c2cccc(C[NH+](C)C)c2)Cc2ccccc2C1
",1.1616,0.76311508168,3.0644184719594785
"O[C@H](CNc1ncc(Cl)cc1F)C1CCCC1
",2.8371,0.866866602916,2.92417349891376
"Cc1ccc(CC[C@H]2NC(=O)c3ccccc3O2)o1
",2.66912,0.915694667509,3.086695231227093
"CC[C@H](C)[C@@H](Nc1ccc(Cl)c(Br)c1)C(=O)[O-]
",2.679,0.903885847784,3.4418498576062424
"CCn1ncc(C2=NO[C@H](C(=O)Nc3cccnc3Cl)C2)c1C
",2.39152,0.871329427503,3.0948762166742565
"C[C@H](Nc1ccc(N2CCOC2=O)cc1)C(=O)Nc1cccc(F)c1
",3.2214,0.860925003485,2.5220112951783413
"Cc1c(C(=O)NNC(=O)c2cccn2C)cnn1-c1ccccc1F
",1.73312,0.7175880499789999,2.320845741671148
"CCn1cc(C(=O)N(C2CC2)[C@@H](C)c2ccccc2F)cn1
",3.4079,0.831506040882,2.840961610956052
"CCc1noc([C@@H](C)[NH+](C)CCC2CCN(c3cc[nH+]cc3)CC2)n1
",1.3285,0.83148669867,4.9248172042500205
"O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1
",1.9616,0.7377350125640001,2.157198997654115
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCc2ncnn2C)c1
",0.8165,0.795881712052,2.3624353990725697
"O=C(N[C@H]1CCOC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",0.9898,0.908765293454,2.4229758786555653
"N#Cc1ccc2ncc(CN(CCc3cccc(F)c3)C3CC3)n2c1
",3.5521800000000003,0.6757948275419999,2.6474704669458724
"Cc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(S(C)(=O)=O)cc4)C3)o2)c1
",2.55432,0.645447927824,2.8388534588718883
"[NH3+][C@H]1[C@@H](C(=O)NCCc2ccccc2)c2nc3ccccc3nc2N1/N=C/C1=c2ccccc2=[NH+]C1
",-0.9892,0.325340487947,4.4465763794234725
"O=c1oc2ccccc2cc1C1=NN[C@@H](c2ccccc2Cl)C1
",3.8851,0.7039796434000001,2.916062820931081
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)NCCc1cccnc1
",2.763,0.807557722473,3.8003250013510126
"O=C(c1ccc(N2CCC[C@H](O)C2)nc1)N1CCC(CCn2cccn2)CC1
",2.1817,0.859304993374,2.8963428857508777
"COC[C@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1C
",2.8689400000000003,0.7722186623559999,2.394142311195587
"O=C(CSc1nnc(C2CC2)n1Cc1ccco1)Nc1cc(Cl)ccc1F
",4.3201,0.566791414923,2.2889525352645954
"Fc1cc(Cl)cnc1Sc1ncccc1Br
",4.1828,0.7975783546009999,2.5892253984252545
"CCc1nc(=O)n([C@@H](CC)C(C)C)c(CC)c1CC(=O)[O-]
",1.2676,0.76721607128,3.800782215827052
"CC(=O)NCc1ccc(C(=O)COc2ccc(Cl)cc2C(N)=O)cc1
",2.3367,0.741015309338,1.929539530491024
"CNC(=O)c1ccc(N2[C@H](C[NH3+])CCC[C@H]2C)nn1
",-0.1745,0.81877218668,3.874185194616764
"O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCC(=O)N(CC1CC1)C1CCCCC1
",2.1102,0.670702401349,4.39840556728375
"COc1cccc(-n2cc[nH+]c2N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c1
",2.7141,0.654808984391,2.8187562608549013
"COc1ccc(/C=C\C(=O)c2ccccc2)cc1O
",3.2969,0.660691677511,1.775087405062978
"CCCn1c(S[C@H]2CCCC(C)(C)[C@@H]2[NH2+]CC)n[nH]c1=O
",1.6041,0.845525323321,4.413418408134195
"C[C@@H](C(=O)[O-])N1C(=O)CSc2cccn2-c2ccccc21
",1.0544,0.8428757451710001,3.531287760451919
"Cn1ccc(CC(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1
",2.4419,0.915020668404,2.9205888356866634
"CCc1c(C)sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c1C#N
",4.1266,0.7019981424580001,2.6073115762236347
"O=C(COC(=O)c1cccnc1Cl)Nc1cc(F)ccc1F
",2.8087,0.6882209362739999,1.9309667367580072
"C[C@H](c1nnc(S[C@H]2CCCCC2=O)n1-c1ccc(Cl)cc1)[NH+](C)C
",2.73,0.863066614387,3.897853193261009
"Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3F)CC(=O)N2)cc1C
",4.15312,0.747153928274,2.8331252573978496
"CCC[C@@H]1c2cccn2CC[NH+]1Cc1cnn(C)c1
",1.1615,0.887402679023,4.654092918590903
"CC[C@@H]1c2cccn2CCN1C(=O)[C@@H]1C=C(COc2cccc(OC)c2)N=N1
",3.5873,0.74999535634,3.8505480853856153
"CCn1cc([C@]2(O)CC(C)(C)OC2(C)C)cn1
",2.0681,0.861435283653,3.845480421990685
"C[NH+](CC(C)(C)C)[C@@H]1CC[C@H](O)C1
",0.4606,0.656649176048,5.164582543431253
"Cc1ccc(C(=O)Nc2ccc([N-]S(C)(=O)=O)c(Cl)c2)cc1C
",4.17394,0.862267976085,2.7645407655296648
"O=C(CN1CCN(Cc2ccccn2)CC1)Nc1nc(-c2ccco2)cs1
",2.5544,0.703748724338,2.2312194233764835
"O=C(NC1CCCCCC1)c1cccc(CN2CCOCC2)c1
",2.9714,0.8599637390200001,1.8488890942408016
"COc1ccc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)cc1O
",1.6909,0.663718025043,2.7073365438056993
"COc1c(Br)cc(Cl)cc1[C@@H]([NH3+])C1C(C)(C)C1(C)C
",4.0763,0.8461561262839999,3.6818289375207987
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3C(=O)[O-])c2)C[C@@H](C)O1
",-0.161,0.7235897672589999,3.494326282470918
"COc1ccc([C@H]2C[C@H](C)[NH+](Cc3cnc[nH]3)C2)cc1
",1.3792,0.8921958851,4.3313582767527015
"COc1cccc(N2CC[C@@H](CNC(=O)c3c(C)oc(C)c3C)C2)c1
",3.46976,0.8842643708490001,2.6848967246784188
"Cc1ccc([C@@H]2C[C@@H]2C(=O)N2C[C@H](n3cccn3)Cc3ccccc32)s1
",4.187119999999998,0.672344151962,3.7212587082254553
"CCc1ccc([C@@](C)(O)Cc2ccc(CC)cn2)cc1
",3.6566,0.874417024538,2.6236617234536546
"C[C@@H]([NH3+])c1nc(-c2ccc(Cl)c(Cl)c2)c[nH]1
",2.6864,0.849706525211,3.6438686791348234
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]Cc1ccccc1
",1.12314,0.902423413109,3.672642133834022
"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(N)=O
",0.7477,0.769667246172,2.5644187357984234
"C=CCS(=O)(=O)/N=C([O-])/C=C/c1cc(C(F)(F)F)ccc1Cl
",2.6466,0.462850246489,3.4158870176642115
"COCCN(Cc1ccco1)C(=O)c1cnn2c(-c3ccccc3)ccnc12
",3.2781,0.486580539747,2.3972150493530933
"CC[C@H](C#N)NC(=O)C1(CC(C)C)CCCC1
",3.01128,0.788945016993,3.2463639671411864
"CN1C(=O)/C(=C\NCCN2CC[NH2+]CC2)C(=O)N(c2ccccc2)C1=S
",-0.871,0.317924379008,3.412930321064493
"CC[C@@H](C)n1ncc(C(=O)N2CCN(c3cccc(O)c3)CC2)c1C1CC1
",3.3995,0.861154275105,2.935155146117705
"N#CCN(Cc1ccccc1)C(=O)CCNC(=O)c1ccoc1
",1.95188,0.796281685734,2.2842768359108963
"COc1ccc(C(=O)N(Cc2ccc([C@@H]3C[C@@H]3C)o2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.2411,0.7282401862369999,3.3342770001108484
"COC1CC[NH+](CCNC(=O)c2cc(C)n(-c3cc(C)on3)c2C)CC1
",0.81406,0.811635189656,3.6706646844057036
"Cc1ccccc1-n1c(Sc2ccc(C#N)cn2)nnc1-c1cccnc1
",4.0556,0.519216381143,2.4282934399295506
"CCCC[S@@](=O)Cc1nc(-c2cc(Br)cs2)no1
",3.6094,0.779178598144,3.3623275466850284
"COC(=O)C1(NC(=O)[C@@H]2CCCN(CC(F)(F)F)C2)CCSCC1
",1.8157,0.772678286345,3.2668771336506355
"O=C(CNC(=O)c1ccco1)OCCN1C(=O)c2ccccc2C1=O
",0.8488,0.625784929824,2.1157431104995035
"C[C@]1(C(=O)[C@H](C#N)c2cccc(Br)c2)CCCO1
",3.19448,0.848643321534,3.606266701757601
"CC[NH+](C)CCNC(=O)N1CCO[C@H](CC(=O)[O-])C1
",-2.9286,0.566268871181,4.708191390887837
"CO[C@@H]1C[NH2+][C@@H](CN(C)CCS(C)(=O)=O)C1
",-1.6865,0.649333838211,4.741352860237455
"COc1cc(C[NH+]2[C@H]3CCCC[C@@H]3C[C@H]2C)cc(OC)c1OCC(N)=O
",1.3038,0.77447761391,4.401229685140719
"COC(=O)Nc1ccc(NC(C)=O)cc1
",1.8233,0.783871903924,1.5136179218057926
"CCOc1ccc(N/C([S-])=[NH+]\N2[C@@H](C)CCC[C@H]2C)cc1
",1.6586,0.508207772985,3.976767443785861
"CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(Cl)c2)cc1
",5.2953,0.545783327302,2.3997329343716274
"CN(C(=O)c1cccc(NC(=O)NCc2cccnc2)c1)c1ccccc1
",3.6799,0.708957978697,1.9368259618380212
"C[NH+](CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1)C1CCCCC1
",1.7085,0.861073298055,3.3163446917113863
"COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
",4.68372,0.589332783464,2.990043274853756
"N#C[C@H](c1ccc(Br)cc1)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1
",4.65876,0.618799494412,3.2135476977032718
"CC(=O)N1N=C(c2c(C)n(-c3ccccc3)n(-c3ccccc3)c2=O)O[C@@H]1c1csc2c1CCCC2
",5.11602,0.376901381045,3.5434119555305896
"CC[C@H](C)N(CC)c1ncccc1C(N)=[NH2+]
",0.1708,0.564040898964,3.585050115140678
"O=C(c1cnc(Oc2ccccc2)cn1)N1CCC[C@H]1c1cccc(F)c1
",4.3853,0.6607260069650001,2.637401379398081
"O=C(NCc1cc(-c2cccs2)on1)c1ccc2nsnc2c1
",3.3378,0.603785168138,2.4901940716163686
"CN(C)c1cccc(C(=O)N(CCc2ccccc2)C[C@H]2CCC[NH+](C)C2)c1
",2.3622,0.799368991514,3.7002665896591185
"C[C@@H](C(=O)NCc1ccc(F)cc1)[S@](=O)Cc1ncc(Cl)n1C
",2.1662,0.86415974901,3.3939274443439142
"CCCNC(=O)[C@@H](C)S(=O)(=O)Cc1cc(-c2ccccc2)on1
",2.1711,0.83950938675,2.73089092081627
"C[C@@H](O/N=C(/N)CC(=O)Nc1ccccc1Cl)C(=O)NC1CC1
",1.6245,0.40224259355,2.822891195541544
"CC(C)[C@@H](C)NC(=O)Nc1cccc(C(=O)N2CCSCC2)c1
",3.0416,0.878881736709,2.610264959277808
"C=CCN(C)C(=O)c1cc2cccc3c2n1CCS3
",3.005,0.7941464296490001,2.9361899691655426
"C[C@]1(c2ccc(F)cc2F)NC(=O)N(Cc2nc(-c3cccs3)no2)C1=O
",3.0435,0.684219019681,2.9672818667654783
"Cc1ccc(NC(=O)CN2c3ccccc3NC(=O)C2(C)C)cc1
",3.17082,0.8988718656999999,2.1592378556547733
"COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cc(F)cc(F)c2)c1=O
",1.1458,0.680769088382,2.5323360828510553
"Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)C2
",3.2555400000000003,0.905254106412,3.0668545531711344
"Cc1cccc(N(CC(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1
",0.5472199999999999,0.8295552140729999,3.0262030873440944
"Cc1ccc(N2CC[C@@H](Nc3ccccc3)C2)c([N+](=O)[O-])c1
",3.5940199999999995,0.6745099144850001,2.4030066478863343
"Cc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c(C)c1
",3.4857400000000003,0.893068981357,2.0782749724403797
"COc1ccc(OCCC(C)(C)O)c(N)c1
",1.8172,0.755282473238,2.100414307190908
"COc1cccc(C[NH2+]C[C@H]2CCN(CC(F)(F)F)C2)c1
",1.6428,0.872848898988,3.5815586861364057
"Cc1cccc(CSCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1
",2.20162,0.820926703581,2.9380307202328915
"C[C@]12COC[C@@H]1Nc1cc(F)c(Cl)cc1NC2=O
",2.2482,0.7619559790880001,3.874677163296061
"Cn1c(=O)c2c(nc(SCC(=O)Nc3nc4ccccc4s3)n2C)n(C)c1=O
",1.3112,0.508948312239,2.4092300298697644
"O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1
",5.3069,0.499303317608,2.919996455174255
"CCOC(=O)C[C@H]([NH3+])c1ccc(C)cc1
",1.23122,0.765617610188,3.0545844073592976
"CN(CC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)S(C)(=O)=O
",0.8981,0.888974065671,3.7963416080332135
"CCc1nn(C)cc1CNc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1
",1.992,0.7020971349609999,3.417695192607252
"CC[C@H]1CCCN(C(=O)c2csc(-c3ccc(C)o3)n2)C1
",3.97372,0.831666244725,2.783111306736144
"CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(Oc3nc4c(F)cccc4s3)CC2)cc1
",3.3693,0.568630960214,2.4264320855652617
"COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
",3.32382,0.545235142859,1.9630475834596408
"Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1
",2.0825400000000003,0.590228711755,2.2106392674513278
"O=C(CCCS(=O)(=O)Cc1ccccc1)N1CCN(c2ccccc2)CC1
",2.7304,0.7305330041179999,1.9662028849149455
"Cc1ccccc1CN(C)C(=O)c1c(-c2c(F)cccc2Cl)noc1C
",5.02314,0.618686990416,2.2537025663867367
"COC(=O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)cc1
",3.1163,0.765781091102,3.5978839827829763
"O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1scnc1C1CC1
",4.171,0.715164217313,2.474519091615438
"CCCn1c([O-])c(C(=O)c2cc(Cl)c(OC)c(Cl)c2)c(C)c(C#N)c1=O
",3.0584,0.718316751127,2.9286830011693468
"FC(F)(F)c1ccccc1NNC(=S)NC[C@H]1CCCO1
",2.6754,0.585870101668,2.795460902564045
"C[C@H]1CCCC[NH+]1[C@@H]1CC[C@H](O)C1
",0.3571,0.617512885426,5.456221502374292
"Cc1cnc2c(S(=O)(=O)/N=C(\[O-])[C@@H](C)OCC3CC3)cccc2c1
",1.80582,0.59095352745,3.4736232874967907
"CC[C@H](C)[C@H](NC(=O)c1cc(Cl)ccc1OC)C(N)=O
",1.9784,0.8468076060240001,2.6230903628842643
"Cc1cccc(Oc2ccccc2C[NH2+]C2CC2)c1
",3.01312,0.862444190279,2.8421457267413004
"CSCC[C@@H](C)N(C)C(=O)NCc1cc(Cl)c2c(c1)OCCO2
",3.3942,0.829675190669,3.067345968893192
"COc1ccc([C@H](O)C[NH2+][C@@H]2CCCCc3ccccc32)cc1OC
",2.7683,0.7893776375499999,3.564934511942329
"Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)o2)CC1
",4.38192,0.553964575847,2.3894567199533814
"Cc1ccc(-c2nnc(SCC(=O)N(C)C3=CCCC3)o2)cc1
",3.66332,0.762501115826,2.529131381365442
"CC[C@@H]1CCCN(C(=O)C[C@@H]2C[NH2+]CCO2)C1
",-0.0127,0.776986903229,4.22159145886213
"O=C(CSCc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1
",3.7945,0.8324909573639999,1.7459397504021419
"COC(=O)[C@@H]1CN(C(=O)CSC)CCN1C(=O)N1CCOCC1
",-0.5126,0.6665783605,2.9670954881239613
"C[C@@H](C(=O)NC[C@@H]1CCCO1)[NH+]1CCC(O)(C(F)(F)F)CC1
",-0.3578,0.685649774586,4.599435863721674
"CCn1nc(C)c(C[NH+]2CC[C@H](C)C[C@H](C)C2)c1C
",1.97074,0.8905992598129999,4.696361298380985
"CC1CCC(CN(C)C(=O)C2C[C@@H](C)O[C@H](C)C2)CC1
",3.4747,0.775140164458,3.2925161340941878
"O=C([O-])c1cnccc1C(=O)N1CCC(Cc2ccccc2)CC1
",1.54,0.863305162472,2.386959225394701
"COc1cccc(/C=C(/C(=O)OC2CCCC2)n2nnnc2C)c1
",2.47402,0.6190780205340001,2.6379217672007207
"C#CCN([C@@H]1C[C@@H](C)C[C@@H](c2ccccc2)C1)[C@@H]1CCS(=O)(=O)C1
",3.0811,0.7776085750480001,3.9034310905367215
"CS[C@H]1CC[C@@H](NC(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1
",3.41644,0.85165246523,3.608431995998578
"C=C1CC(=O)N[C@H](c2ccccc2)C1
",2.1939,0.672769409441,3.0159659643038044
"CC(=O)N1CCN(c2ccccc2CN2CC[NH+](CCC(C)(C)C)CC2)CC1
",1.4918,0.8387518414309999,3.2987045261621764
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])C[C@H]2CCCO2)s1
",0.77654,0.61513252868,3.8129884049764193
"Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2ccco2)c1C
",2.71804,0.864441610826,2.2141023897888346
"CNS(=O)(=O)c1cc(C(=O)N2CCOC[C@H]2C)c(C)o1
",0.35702,0.889896273222,3.1709650201569506
"N#Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
",3.24848,0.8544947400480001,1.9655772239209848
"CCS(=O)(=O)C[C@H](C)NC(=O)N1CCCC[C@@H]1CCc1ccccc1
",3.0065,0.7980900368330001,3.0305320943599123
"C[C@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc(Oc3cccnc3)nc2)C1
",2.7119,0.852912314096,3.1163657797823623
"C[C@H]([NH2+]CCC(=O)N1CCN(c2cccc[nH+]2)CC1)C(C)(C)C
",0.5374,0.877615809973,4.5123976515855
"Cc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1S(=O)(=O)N1CCOCC1
",3.68412,0.7147288841670001,2.067551192607251
"C[C@@H]1Cc2cc([C@@H]([NH3+])c3cc(F)ccc3Br)ccc2O1
",3.2429,0.883138408899,3.5987452250032783
"Clc1ccc2oc(C3CC[NH+](Cc4ccco4)CC3)nc2c1
",3.0367,0.798217077643,3.575660871979656
"CCOc1ccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1
",3.1333,0.785280728328,2.9260867485675717
"CC[C@H](NC(=O)N[C@@H]1CCC[C@H]([S@@](=O)CC)C1)c1nccs1
",2.9732,0.825837602483,4.030049318525463
"C[C@@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1cccc2ncccc12
",4.4643,0.425838770361,2.8162004458326155
"Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(F)cc3)C1)N2
",4.02712,0.741500089728,4.134219730826277
"O=C(N[C@@H](c1nccs1)[C@H]1CCC[NH+](Cc2ccncc2)C1)c1ccccc1
",2.5043,0.675722918913,4.220994038679323
"CSc1cc2c(cc1NC(=O)c1cccc(F)c1Cl)OCCO2
",4.2245,0.80546753889,2.3572053351040108
"COC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)CN1C[C@@H](C)O[C@H](C)C1
",-1.9619,0.582080604764,4.4251375543793
"CCN1C[C@@H](C(=O)Nc2ccccc2OCC2CC2)CC1=O
",2.2823,0.8784644235519999,2.5065217134659172
"O=c1c2nccnc2ncn1C[C@@H](c1ccccc1)[NH+]1CCCCC1
",0.9966,0.782760066858,3.9946715628132563
"CC(=O)Nc1ccc(S[C@@H](C)C(=O)N2CCCc3cc(C)cc(F)c32)cc1
",4.55252,0.749865359624,2.7940062635266103
"COc1ccccc1[C@@H]1CC(O)=Nc2sc3c(C)c(C#N)c(N)nc3c21
",4.1908,0.681313303028,3.633342465546349
"CCc1cccc(NS(=O)(=O)c2cc(N)ccc2F)c1
",2.7711,0.8467595702320001,1.92183327790892
"O=C(COC(=O)c1ccccc1O)NC12CC3CC(CC(C3)C1)C2
",2.634,0.830044965569,3.3859799002947404
"Cc1[nH+]c(C2CCN(C(=O)C[NH+](C)C)CC2)nc2c1CCCN2Cc1ccccn1
",0.40242,0.791826827569,3.935155249196152
"COCc1nn2c(C)c(C(=O)N3CC[NH+](C)CC3)nnc2c1-c1ccc(OC)cc1
",0.22522,0.66266541774,3.3964709558151136
"CCCc1[nH]nc(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c1[N+](=O)[O-]
",3.1213,0.622157484142,3.5248982099332182
"Cc1nc(CNC(=O)c2ccccc2OC2CCN(S(C)(=O)=O)CC2)cs1
",2.18432,0.792461182337,2.331627176412921
"C[C@@H](NC[C@@H](c1cccc(F)c1)[NH+](C)C)c1nccs1
",1.8186,0.8567229938959999,4.052597422805475
"CC(C)[C@@H](CNC(=O)N1CCC1)N1CC[NH+](C)CC1
",-0.7434,0.737141649593,4.080671836929083
"CC(C)(CNC(=O)C(=O)Nc1ccc2[nH]ccc2c1)c1ccncc1
",2.5954,0.6383890295669999,2.4406167833055683
"CO[C@]1(C)C[C@H](NC(=O)NCCCc2nc3ccccc3[nH]2)C1(C)C
",2.9983,0.6976667979729999,3.509209456997273
"COP(=O)(OC)[C@@H](Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
",5.3446,0.323377323353,2.8419140530002953
"Cc1ccc(Cn2c([C@@H](C)Cl)nc3cccnc32)o1
",3.68082,0.666329283847,2.8720391939310552
"Cc1ccc(C(=O)CCC(=O)Nc2ncccc2C)cc1
",3.30004,0.841054106302,1.818838405308309
"COc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)cc(Br)c1OCc1ccc(C)cc1
",4.34612,0.643656286603,3.0353337301635737
"CCCC(=O)Nc1cccc(CNc2nc(-c3ccccn3)nc(C)c2C)c1
",4.50614,0.607460941655,2.2330156215857397
"CCc1cccc(C)c1NC(=S)NCCC1=c2cc(C)ccc2=[NH+][C@@H]1C
",1.49554,0.709138495713,3.75169862992991
"C[C@@]12CC3CC(C[NH2+]C4CCCC4)(C1)C[C@](C)(C3)C2
",3.489,0.7838339947600002,6.091994130357128
"COc1ccc(OCC(=O)N[C@@H](c2ccc(F)cc2)[C@H]2CCCO2)cc1
",3.2496,0.811219373357,2.7692293806139614
"COC(=O)[C@]1(N)CCC[C@@H]1CCOc1ccccc1F
",2.2652,0.84274987563,3.221610609618663
"CC(=O)c1ccccc1C(=O)NCc1ccnc(OCC(F)F)c1
",2.8581,0.784884004293,2.2717388889498342
"CC(C)(C)N1C[C@@H]([NH2+][C@H](CC2CCCCC2)c2ncccn2)CC1=O
",2.4509,0.891098454305,4.228340687456956
"Cc1ccc(F)c(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c1
",0.61612,0.901794907433,4.432482180716163
"COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1
",3.7029,0.663097771862,3.3176914965380657
"O=C1CCCCN1C[NH+]1CC[C@H](c2ccccc2)C1
",1.0288,0.8733112475799999,4.0531121643451495
"O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
",4.8438,0.5220662729950001,2.244036363123872
"Cc1nc(-c2cncc(Br)c2)nc(NN)c1F
",2.03422,0.658227550131,2.656388349434664
"C[C@H]1C[NH2+]C[C@H](C)N1C(=O)C1(C)CCCC1
",0.7493,0.7141316511239999,4.734093289575556
"CC(C)c1csc(/C(C#N)=C\c2csc(-c3ccc(F)cc3)n2)n1
",5.59328,0.558623210422,2.706482803990019
"C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1
",3.0797,0.668677849599,4.93983296526884
"N#Cc1ccc(NCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc1
",2.77108,0.928275519766,2.7122718253318414
"Cc1cc(C)c(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(C)c1
",3.83604,0.8032787352259999,2.1316646844057043
"O=C(c1ccccc1F)N1CCCN(CC[NH+]2CCCC2)CC1
",0.6523,0.8982973914810001,3.2052963745811827
"Cc1cccc(OCCCC(=O)Nc2n[nH]c(-c3ccco3)n2)c1
",3.17082,0.64125279062,2.302714122671338
"COc1ccc(OCC(=O)NCC#CCOc2ccccc2Cl)cc1
",2.926,0.765406256854,2.109105082330487
"CO[C@]1(C)C[C@@H](NC(=O)NC2CCC(O)CC2)C1(C)C
",1.7927,0.745037535914,3.703317019875072
"CC[NH+]1CCC(CCNC(=O)c2oc(Br)cc2C)CC1
",1.78522,0.8617146552410001,3.8990611250617673
"CC(C)[C@@H](c1ccccc1)[NH+](C)CC(C)(C)S(C)(=O)=O
",1.7216,0.8750882898289999,4.117928065239964
"O=C([O-])[C@@H](c1ccc(-n2cccn2)cc1)[NH+]1CCN(c2ncccn2)CC1
",-1.1416,0.6481614642360001,4.066278886700905
"Nc1c([N+](=O)[O-])cnn1-c1ccc(C(F)(F)F)cn1
",1.7765,0.668368334339,2.5345792602665984
"CCC[NH+]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1
",-0.1928,0.714270711304,4.921019127326943
"CN(C(=O)CSc1nc([O-])cc(-c2ccccc2)n1)c1ccccc1
",2.9723,0.5174856611850001,2.5038262361766432
"COC(=O)[C@@H](CNC(=O)c1c[nH]c2cccc(F)c12)CC(C)C
",2.8721,0.7978582220649999,2.8688252614756102
"O=C(C1=C([O-])C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1)c1ccccc1
",2.3077,0.7608366111329999,3.462917995998578
"CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1
",2.6283,0.855716143173,2.5689848409604146
"CC(=O)Cn1c(C(=O)[O-])nc2cccnc21
",-0.6162,0.713716046553,2.9820376361874916
"CN(CC1CC[NH+](C)CC1)C(=O)NCC(=O)N1CCc2ccccc2C1
",0.1374,0.824407201404,3.3096286578628282
"CC1CCC(NC(=O)[C@@H](C)S(=O)(=O)Cc2cc(=O)n3ccccc3n2)CC1
",1.6927,0.8431606149099999,3.015293648141995
"O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
",2.1332,0.660125613641,3.7549845457567663
"COc1ccccc1CNC(=O)c1cnc([C@H]2CCC[NH+]2C2CCOCC2)nc1C
",1.62242,0.7619808713320001,4.119160756779738
"CON1C(=O)c2cccc3c(Br)ccc(c23)C1=O
",2.7597,0.756946543642,2.369612349068838
"Cc1ccc(NC(=O)N2C[C@H](C)CC[C@@H]2C)cc1S(=O)(=O)N(C)C
",2.89762,0.900770509569,2.9641047816787816
"C[NH+]1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1
",2.7578,0.845321646692,3.7364876534883456
"CS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)c1
",3.361,0.759456248869,2.1293890383744447
"O=C(NCCc1ccncc1)c1cc2cccnn2n1
",1.0968,0.778028840073,2.56863235340969
"C[C@H](C(=O)OCc1nncn1C1CC1)c1ccc2ccccc2c1
",3.6131,0.656456252851,2.852064971899344
"CCC[C@@H]1[C@H](C)CCCN1C(=O)NCc1cnn(C)c1
",2.5303,0.918313313445,3.2945501700582227
"CN(C(=O)CC1([NH3+])CCC1)c1ccc([N+](=O)[O-])cc1
",1.1123,0.6604906077889999,2.9895068620765533
"C/C(=N\NC(=O)Cc1c(C)nc(C)[nH]c1=O)c1ccccc1
",1.46964,0.6681844163180001,2.3933397506293796
"CC(C)Oc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1Br
",3.6391,0.773962321117,2.2352769071454563
"C#CCn1/c(=N\C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(C)(=O)=O)ccc21
",2.2742,0.542490628182,2.700674032738192
"CCc1ccc([C@H](CNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)[NH+](C)C)cc1
",0.726,0.690514365083,3.8995391302883617
"Cc1ccc([C@@H](CNC(=O)Nc2cccc(C#N)c2)N2CCOCC2)cc1
",3.0617,0.844751102913,2.56577755346744
"Fc1ccc(Cc2nnc(CCCCl)o2)c(F)c1
",3.11,0.775186629249,2.3922651997475697
"CCCOCC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",2.7996,0.726288407614,3.0917635273905466
"C[C@@H](C(=O)[O-])n1ccc(C(=O)NC2CCCCCCC2)n1
",1.0367,0.910146460743,3.0403993641025053
"Cc1cccc(-n2nc(C(=O)NC[C@H]3CCCO3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
",2.67852,0.573546176148,2.9357406815893783
"COCCN(C)C(=O)Nc1ccc(Br)cc1Cl
",3.2126,0.910864391812,2.019775946389052
"COc1cccc([C@@H](C)N[C@H]2CC[NH+]3CCC[C@@H]3C2)c1
",1.5555,0.879824001008,4.615796013596748
"C[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)Cc1ccco1
",1.9749,0.8901190079629999,3.720875719508772
"CC[C@@H](CSC)N(C)C(=O)NC1CCC(OC(C)C)CC1
",3.5056,0.763631309773,3.3227539788009195
"CC(C)[NH2+][C@]1(CO)CCC[C@@H]1CCN1CCOCC1(C)C
",0.9903,0.779819099885,4.637728487709793
"CCn1/c(=N/C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
",3.1596,0.51893538851,3.059306323675337
"O=C(Nc1cc(F)ccc1Cl)[C@@H](O)c1ccccc1
",3.1512,0.894169921487,2.1778684150244274
"COc1ccc(OC)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c1
",2.324,0.668294523768,2.6295577776966517
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
",2.2461,0.8069404731,1.9259806600322216
"Cc1nn(CC(=O)NCc2cn(-c3ccccc3)nn2)c(C)c1Cl
",2.05044,0.771591075605,2.2856615370216917
"Cc1nn(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccccc1
",4.14464,0.57203638691,2.9041481443815313
"O=S(=O)(CCCNc1ncccn1)Cc1ccccc1F
",2.0327,0.796195055996,2.2322420819706323
"CC1(C)CCC[C@H]1NC(=O)c1n[nH]c(=O)c2ccccc12
",2.2316,0.890414024551,2.882635348457134
"COc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cccc(F)c3)nc12
",2.6254,0.674772135294,2.975240131878508
"C[C@@H]1CCC[C@@H](C)C1[NH2+]Cc1ccccc1S(=O)(=O)N(C)CCO
",1.1875,0.780955059455,3.978542653182277
"O=C(Cc1ccc([N+](=O)[O-])cc1Br)NCC(F)(F)F
",2.5783,0.674258197431,2.2672680204475952
"Cc1ccc(CNC(=O)NCC[NH+](C(C)C)C(C)C)cc1
",1.49592,0.7072869582089999,3.002356171039456
"C[NH2+]CCCc1n[nH]c(NC(=O)C2CC=CC2)c1C#N
",0.31188,0.526008442452,3.990340896606012
"Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H]1C[C@H]([NH3+])C12CCCC2
",2.98772,0.66114472276,4.482198932634456
"CC(C)[C@@H](CO)NC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",-1.091,0.591107731196,4.2837138300671915
"O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
",3.813,0.721643960024,2.237315034541206
"O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1
",4.6148,0.395525463645,2.372263839150582
"Cc1cccc(N2C(N)=[NH+]C[C@H]2c2cn(CCO)nn2)c1
",-1.46458,0.675954357947,3.923002845197681
"C[C@H]1C[C@H]([NH3+])CN(CCC(=O)Nc2cccc(F)c2)C1
",1.1066,0.8789856007629999,3.3660408293988837
"CCN1CC(=O)Nc2cc(C(=O)N[C@H](C)c3cccc(Cl)c3)ccc21
",3.6094,0.855989379518,2.696056724678419
"Cc1ccc2[nH]cc(CCC(=O)NNC(=O)C(=O)NC(C)C)c2c1
",1.08092,0.504703255006,2.290918817976032
"COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c1OC
",3.4267,0.527621272787,2.3711267654999397
"CCC1=C(C)/C(=C/c2cc(C)[nH]c2C)N=C1C
",4.17344,0.7558323166490001,3.1036980199676467
"COCCOCC(=O)N1CCN(c2ccccc2Cl)CC1
",1.6516,0.755448388733,1.9293459281244785
"COc1ccccc1NC1CCN(C(=O)N[C@@H](C)C(C)C)CC1
",3.3256,0.859363841431,2.508311834277809
"CCn1cc(-c2ccn(-c3ccc(NC(=O)c4cc5c(C(F)(F)F)nn(C)c5s4)cc3)n2)c(C)n1
",5.28342,0.344007362851,2.906957076918056
"CC[NH+]1CCC(CCNC(=O)[C@@H](C)c2ccc3ccccc3c2)CC1
",2.7644,0.828900003665,3.653906230172925
"OCCOCC[NH+]1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
",1.4988,0.6862714280359999,3.935811999403693
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@@H](SCC(C)C)N3N2)cc1
",3.4439,0.879394542302,4.045123522112299
"C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccc(-n2ccnc2)cc1
",2.10012,0.572797530771,2.695446765980828
"Cc1cnc([C@@H](C)NC(=O)N2CCC[C@H](C[NH+]3CCCCCC3)C2)s1
",2.39302,0.8610839029039999,4.3855960504038665
"C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C(\C)c1ccc(F)cc1
",4.2784,0.408501076485,2.9835567050850536
"Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1
",3.20882,0.7134223163160001,2.672572527264389
"CN(C)C(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
",4.4683,0.517310726099,2.7575595835105187
"COc1cccc(OCCNC(=O)Nc2cccnc2-n2cccn2)c1
",2.4764,0.636490169601,2.1861473032288408
"COc1ccccc1NC(=O)Nc1nnc(COc2cccc(C)c2)s1
",4.078119999999998,0.657562209117,2.0308657971559683
"CC[C@@H](C#N)Oc1cccc(CNC(=O)c2sc(C)cc2OC)c1
",3.6761,0.8090396399490001,2.9440091240482986
"O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCC1
",2.0582,0.801581529368,1.978404807938869
"CCOc1ccc2nc(SC(F)(F)C(=O)[O-])sc2c1
",2.1298,0.794855420594,2.9080101861280685
"CC(C)N(C(=O)[C@H](C)[NH+]1CCC[C@H](C(=O)Nc2ccccc2)C1)C(C)C
",1.9539,0.819295456024,4.094161958496311
"CC(C)Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1
",4.55,0.748936104149,2.407760021381716
"CC[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2ccccc2OC)CC1
",1.2318,0.6913779791169999,3.8203281498447317
"O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccccc2F)s1
",2.5631,0.490895874001,2.4457243873115004
"COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nonc12
",1.7667,0.475663067768,2.8789110001974048
"CS(=O)(=O)[N-]c1ccc(OC(=O)/C=C/c2ccccc2)cc1
",3.2702,0.473822302074,2.9108303050775763
"COC(=O)[C@H]1C[NH2+]C[C@H]1c1ccc(Br)cc1
",0.8989,0.832851381153,4.022811751114018
"CC(C)n1cc[nH+]c1C1CCN(C(=O)c2cc3ccccc3s2)CC1
",4.1176,0.670874296654,3.2207608515612574
"CCc1cccc(N[C@H]2c3ncccc3C(=O)N2Cc2ccc(OC)cc2)c1
",4.4193,0.665160390841,2.6856644617358683
"C[C@@H](c1ccco1)N(C(=O)NC[C@H]1CCN(c2ccc(F)cc2)C1)C1CC1
",4.1802,0.796233557182,3.2046335133279835
"C[NH+]1CCN(c2ccc(CNC(=O)NCc3ccc(C(N)=O)o3)cn2)CC1
",-0.8924,0.549127737862,3.3261751126871726
"Cc1ccc(NC(=O)C[C@H](C)[NH2+][C@H]2CCS(=O)(=O)C2)cc1
",0.46262,0.846211426321,3.8136794160917535
"CC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1c(F)cccc1Cl
",1.1915,0.8333693278300001,3.7154222645390735
"N#Cc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1
",2.99988,0.509173727351,3.3521133470867093
"CNS(=O)(=O)CC(=O)N[C@H](C)Cc1c(Cl)cccc1Cl
",1.5898,0.8338320376330001,2.8233831623920733
"O=C(NCCc1cccs1)C1CC[NH+](Cc2ccc(-c3ccccc3)o2)CC1
",3.1619,0.636509750165,3.1923285826608088
"C=CCOc1c(Br)cc(/C=C(/C#N)C(=O)N(C)C)cc1I
",3.61368,0.28423462865800003,2.906825213838763
"Cc1ccc(C[C@@H](Cc2cc(F)cc(Br)c2)C(=O)[O-])cc1
",3.04792,0.822204341143,2.8610713597865427
"CN(CCOCC1CC1)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.4613,0.778202315893,2.598041785627192
"COc1ccc(Cc2nnc(SC[C@H]3CCC[NH+](C)C3)o2)cc1
",1.6858,0.821470333252,4.009706745639635
"C[C@@H](C(=O)Nc1cccc(N)c1)N1CC[NH+]2CCC[C@@H]2C1
",-0.0413,0.7045336311929999,4.399698223809348
"CC(C)(C)c1cc(NC(=O)c2ccc(F)cc2)n(-c2ccccc2)n1
",4.5612,0.72782838207,1.9044226647480718
"C[C@H](N[C@H](CO)c1cnn(C)c1)c1cccc(F)c1
",1.9434,0.871429765617,3.053756167040566
"COc1cc2c(c([C@H]3NC(=[NH2+])Nc4nc5ccccc5n43)c1)O[C@H](C)C2
",1.0454,0.651903239317,4.070201072921655
"C[C@H]([NH+](C)CC[C@@H]1CCCC1=O)C(C)(C)C
",1.695,0.780078954467,4.758479891912323
"CC[C@@H]1CCC[C@](C[NH3+])([C@@](O)(CC)C2CC2)C1
",2.366,0.761854312791,4.750188108294658
"CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC1CCCC1
",3.9911,0.8273858817280001,2.238460405799973
"COc1cc(Cc2nc(Cc3ccc(F)cc3)no2)ccc1C
",3.70732,0.7002785976010001,2.0533733394074005
"CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[NH+](Cc2ccn(C)c(=O)c2)C1
",-0.71738,0.8067542936929999,4.666168358096176
"Cc1cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccc(F)cc2)n1
",3.45782,0.614550265968,2.2046862446568483
"COc1ccc2c(c1)OC[C@@H](NC(=O)CCCn1ccnn1)C2
",1.1868,0.876520809967,2.969670168807085
"Fc1ccc(Cn2cc(Br)cn2)c(Br)c1
",3.5955,0.800237036151,2.2162594924302907
"CC(C)(C)Oc1ccccc1NC(=O)C[C@H](O)c1cccc(F)c1
",4.0652,0.836357367757,2.5211337770072793
"CCc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
",3.6327,0.633860604629,2.8511667961734624
"N#C[C@@H]1CN(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CCO1
",2.24308,0.886577472185,3.9222785385889174
"CCCC[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1
",3.1877,0.790343806561,3.2991301641162414
"O=S(=O)(/N=C(\[O-])COCC1CC1)c1ccccc1F
",0.6998,0.579320662126,2.930491547074812
"CCOc1ccccc1[C@@H](CC)NC(=O)[C@@H]1CSCN1C(=O)CC
",2.9641,0.8134050447300001,3.1105414528900326
"CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc([N+](=O)[O-])cc4)s3)CC2=O)cc1
",3.7815,0.449199377523,2.7602915647315456
"O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccc(Cl)cc1
",4.5704,0.363036915593,2.2504200446782576
"O=C(Nc1cc(-c2ccccc2)no1)c1ccc(F)cc1
",3.733,0.773124169409,1.818005789410732
"Cc1nc(-c2cccc(NC(=O)C[C@@H]3COCC[NH2+]3)c2)cs1
",1.40932,0.904825281565,3.6451413319522703
"COC(C)(C)C(=O)C1CCC(C)CC1
",2.8068,0.6922486997339999,2.5783333923449447
"O=C(/C=C/c1nc2ccccc2s1)OC[C@H]1CCCO1
",3.0317,0.6338984848070001,2.795539596428137
"CCn1nc(C(=O)N[C@H]2CCCc3ccc(F)cc32)ccc1=O
",2.2097,0.946920171576,2.734812311348813
"O=C(CSc1nc(-c2ccccc2)c[nH]1)Nc1cccc(Cl)c1
",4.4609,0.643172091755,2.2300022299198723
"c1cn2c(CN3CC[C@H](C[NH+]4CCCCC4)C3)cnc2cn1
",0.62,0.916090619081,4.2927502043298915
"CCn1cc(NC(=O)CCc2c[nH]c3ccc(C)cc23)ccc1=O
",3.22922,0.7449804928470001,2.205930089057892
"CCOC[C@]1(O)C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.2101,0.775751415016,4.910731184904024
"COCCNC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
",2.62666,0.690419955511,2.264485337724988
"CCC[NH+](CCO)CC(=O)Nc1nc(C)cs1
",-0.32278,0.649961883458,4.28053953819363
"Cc1cccc(OCC(=O)N2CC[S@@](=O)C(C)(C)C2)c1
",1.74332,0.859639915336,3.1989760691080003
"O=C(CCCn1ccnn1)OC[C@H]1CC1(Cl)Cl
",1.7953,0.5919481589019999,3.3291202255913377
"CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
",2.9091,0.723148655573,2.00356469207885
"COc1ccccc1NC(=S)N(Cc1ccc(C)o1)C1CCCCC1
",5.12832,0.720787055545,2.229558928484336
"CCCc1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)no1
",3.3623199999999995,0.761000485809,2.8054289814515734
"CCNC(=O)COc1ccc(NC(=O)c2cccc(CC)c2O)cc1
",2.7218,0.7183568429420001,1.9233523350777408
"CC[C@@H](CSC)N(C)C(=O)[C@@H](C)CS(C)(=O)=O
",1.2671,0.713164264867,3.7208806268370114
"O=C(NCCOc1ccc2c(c1)OCO2)[C@@H]1COc2ccccc2O1
",1.7503,0.840189278425,2.6242204193621124
"CCCn1ccnc1-c1cc(C)nc(NCC)n1
",2.49032,0.878043575792,2.5113556974851257
"CCOC(=O)/C=C/c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1
",2.0068,0.612806823369,2.0442696543781587
"CC(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2C)CC1
",0.7232,0.669663330346,2.7303632359082943
"O=C(CCC1=NC(=O)C2=C3CCC[C@@H]3SC2=N1)NCc1ccccc1Cl
",3.6695,0.814821427796,3.6155516373060967
"CC[NH2+][C@@H]1CCC[C@@H]1CCOc1cccc2cccnc12
",2.7557,0.8812563801200001,3.7914149855278816
"Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)[C@H]1C[C@H]1c1ccccc1
",5.08294,0.625707465743,2.9331218817720703
"N#CCCN(Cc1cccnc1)Cc1ccc(O)c(N)c1
",2.28528,0.62794885161,2.354399774278324
"Cc1cc(C)cc(NC(=O)CSc2nc([O-])c(Cc3ccccc3)c(=O)[nH]2)c1
",2.78194,0.491904172979,2.5867072525497115
"CCn1cc(S(=O)(=O)N2CCCCC[C@H]2c2cc(C)no2)c(C)n1
",2.8138400000000003,0.839436868927,3.1079537853571377
"O=C(Cc1ccc(NC(=O)C2CC2)cc1)Oc1ccc2nccnc2c1
",3.1264,0.558917127838,2.0696682586944317
"CC(C)Cn1cnnc1[C@@H]1CCC[NH+]1CC(C)(C)C
",1.7,0.906282286745,4.831001450059435
"O=C(c1cccc2c1-c1ccccc1C2)N1CCOCC1
",2.7302,0.6818201187080001,2.0726379132361394
"O=C(Cc1ccc(Cl)cc1F)NCc1ccccc1
",3.338,0.8956718599510001,1.6084822768578508
"CC[NH+]1CC[C@H]2CC[C@@H](C1)N2C(=O)Nc1ccc(C(C)=O)c(C)c1
",1.87102,0.836853827744,4.956068834682826
"C[C@H]1CCC[C@H](C)C1NC(=O)CCSc1nnnn1C
",1.6332,0.843500130011,3.3502636315966843
"CCNC(=O)NC1CCC(OC(=O)c2csc(-c3ccccc3F)n2)CC1
",3.7363,0.7393686834630001,2.399081606193665
"Cc1cnn([C@H]2CCCN(C(=O)c3ccccc3OCC3CC3)C2)c1
",3.45762,0.8201062066760001,2.761440845557539
"CCN(C(=O)CN1CCN(C(=O)c2ccccc2O)CC1)C1CCCCC1
",2.3312,0.861488291248,2.1469449428570027
"CC[C@@H]([NH2+]CC(C)(C)C[C@@H](C)O)c1ccccc1Br
",3.2607,0.7785147372869999,4.213180635579796
"COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C([O-])C(=O)N1c1nc(C)c(C)s1
",4.00714,0.525663458948,3.1422346814985005
"Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1C
",4.55154,0.514059357284,2.8393471441116045
"C[C@@H]1CCCC[NH+]1CCC[NH2+]Cc1ccc(CO)o1
",-0.3173,0.61494815493,5.457819352157337
"Fc1cccc(CSCc2csc(-c3ccco3)n2)c1
",4.9756,0.63698317903,2.2796466950003045
"N#Cc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)o1
",2.17678,0.423758354985,3.3101782952202186
"C[C@H]1CC(C)(C)C[C@](CO)([NH2+][C@@H]2CCN(CC(F)(F)F)C2=O)C1
",1.2903,0.821471285319,4.855459912290483
"C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cccc(Cl)c2)CC1=O
",3.8882,0.8861424291590001,2.6405414191222216
"COc1cc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)ccc1C
",3.00172,0.638372342443,1.7711455505579146
"O=C(OCC(=O)N1CCc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1
",2.1775,0.423408462502,2.28709907746091
"CC[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)Cc2cccs2)C1=O
",1.5158,0.7865403479590001,3.113792017567828
"CC[C@H](C)[NH2+]Cc1nc2c(s1)CCC2
",1.4937,0.811016034452,4.2817017335345735
"CCOc1ccccc1[C@@H](O)[C@@H]1C[NH+](C)CCN1C
",-0.0526,0.825138640554,4.365330557061348
"N#CC1=C(SCC(=O)Nc2cc(Cl)ccc2C#N)NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1
",4.40766,0.628862213409,3.24872971369882
"NC(=O)c1ccccc1OCc1ccc(OCC(F)(F)F)cc1
",3.3056,0.870689745415,1.873311647973836
"COc1cccc(Cn2ccc3ccc(NC(=O)NCc4ncn(C)n4)cc32)c1
",3.1484,0.5223103883079999,2.524935251191554
"COc1ccc(F)c(NC(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)c1
",3.1594,0.885308483215,3.3708406616356235
"C[C@@H](C(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1Cl
",3.0002,0.84210408751,2.4643477630212662
"O=C(C[NH+]1CCCC1)Nc1ncc(Cc2ccc(Cl)cc2)s1
",2.0045,0.881480518546,3.4302810494944485
"COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2cccc(Cl)c2)C1
",2.3433,0.8392194625830001,2.7732675198933663
"Cc1cc(C(=O)Nc2nc(CC(=O)[O-])cs2)sc1C
",1.36614,0.933103092883,2.798665511571853
"CC(C)(C)[NH2+]CC[NH2+]C1(C)CCCC1
",0.2444,0.62468432954,4.970434026987684
"O=S(=O)(CCO)CCc1c(F)cccc1Cl
",1.4287,0.886184585555,2.3738822857240027
"Cc1ccc(Cn2cc(-n3c(S)nnc3[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cn2)cc1
",2.41102,0.409719095385,3.342829444864976
"Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(CN2CCCC2=O)n1-c1ccccn1
",3.93792,0.320268167614,3.1041229017425804
"CC(=O)Nc1c(C)cc(NC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1C
",2.47994,0.62741991496,2.4771182219465704
"CC[NH+]1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(C)cc2)CCC3)CC1
",1.72744,0.741071046814,3.4520369203856136
"CSCC[C@H](C)N(C)C(=O)c1cnc([C@H]2CCCO2)s1
",3.2082,0.796206836605,3.700061983245035
"Cc1nn(CN(C)Cc2c(F)cccc2Cl)c(=S)n1Cc1ccccc1
",4.65281,0.547326127321,2.369919057429941
"COCC[NH2+]CC(=O)Nc1ccc(C(C)(C)C#N)cc1
",0.63608,0.730302471389,3.2511093618250038
"CCOC(=O)c1c(C=O)c2sc(C)cc2n1CC(=O)N1CCOCC1
",1.85922,0.601631804522,2.790386620792028
"COc1ncccc1C(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21
",1.7647,0.575860942755,2.483821819826188
"CN(C)S(=O)(=O)c1ccc2oc(SCC(N)=O)nc2c1
",0.6555,0.82679941191,2.336808103083745
"COC(=O)C1C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccs1
",3.9568,0.509676446022,4.019717665115533
"Cc1ccc(-c2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)c(C)c1
",4.35264,0.4830749453600001,2.053836893012111
"C[C@H](NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1cccc(Cl)c1
",3.3166,0.417436563552,2.5888465365476994
"CC[NH2+][C@@H](CC1CCOCC1)[C@@](C)(CC)[NH+]1CCCCC1
",0.9925,0.731627229172,5.268638434659393
"CC[NH+](CC)Cc1c(O)ccc2c(C)c(C)c(=O)oc12
",1.54014,0.8406951308920001,3.586087590263233
"Cc1ccccc1[C@H]1CN(Cc2cnc(N3CCOCC3)nc2)[C@H](C)CO1
",2.58362,0.824771635755,3.276829198655314
"COc1ccc(CNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1
",0.9262,0.6891029084289999,2.369494724149842
"CNc1nc(C)cc(C[C@@H]2COc3ccccc3C2)n1
",2.62052,0.927294909482,2.963452818565438
"C[C@H](OC[C@@H](O)CN1CCO[C@H](C(N)=O)C1)c1ccc(Cl)cc1
",0.9646,0.781946605994,3.3402605782740897
"CCOc1ncccc1C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
",2.919,0.668317913281,2.213728783962845
"COCCOc1ccc(Br)cc1C(=O)N(C)Cc1ccccc1
",3.7465,0.669331264898,1.8734249800744247
"CCc1ccc(N2C[C@@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCCC3)cc1
",3.3279,0.488457866475,3.2756602015885488
"O=C(NC1CCCCCC1)[C@@H]1COc2ccccc2C1
",3.0767,0.830832799836,2.454959413898802
"Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1ccc(OC(C)C)cc1
",2.2749200000000003,0.870088572788,2.2517283585817762
"CN(C)c1ccc2[nH]c(CNc3ccc(O)cc3)nc2n1
",2.3416,0.641357706379,2.467813620432169
"Cc1cc(Sc2cc3ccccc3[nH]2)ccc1C=O
",4.44002,0.680880960325,2.5372282442238188
"CC[C@H](C(=O)N1CCCSC[C@H]1C[NH+](C)C)c1ccccc1
",1.6588,0.899432399693,3.94023194312614
"Cn1c(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc(=O)n(C)c1=O
",-1.4987,0.774305662508,3.5753274078935773
"Cc1cc2nc(C)n(CCOc3ccccc3)c2cc1C
",4.04056,0.694764082836,1.9121028512013984
"O=C(CC12CC3CC(CC(C3)C1)C2)NC[C@H](c1ccc(F)cc1)N1CCOCC1
",3.9217,0.760623494658,4.003487364960139
"Cc1ccc(C)c(OC[C@@H](O)Cn2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1
",4.25934,0.487625532896,2.6326992570392385
"CCc1nc(C)c(C)c2nn(CC(=O)[O-])c(=O)n12
",-1.17986,0.7192324481290001,3.256941387530377
"O=C(CC1(Cc2nc3ccccc3s2)CCCCC1)NCc1ccncc1
",4.8908,0.634613732473,2.464686346453407
"COC[C@@H](C)[NH2+]Cc1nc2c(s1)CCC2
",0.7301,0.818979281223,4.221394687039913
"CN(CCO)C(=O)Nc1cccn(Cc2ccccc2)c1=O
",1.3526,0.884775559287,2.090459089196683
"CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(C)c1
",1.62212,0.90528000979,2.253413552905416
"COC(=O)Cc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
",1.99678,0.827163702859,3.1136059093525468
"Cc1cc(NC(=O)c2ncn[n-]2)ccc1NC(=O)C(C)(C)C
",1.97912,0.907615409021,3.161144126417525
"CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)C1CCCCC1)c1nc(C2CC2)no1
",2.8453,0.771648624401,3.1525377652293467
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](COC)c1ccc(CC)o1
",2.5177,0.7890364205850001,3.7379402080567896
"Cc1ccccc1C(=O)Nc1sc2c(c1C=O)CCCC2
",4.00012,0.839983340561,2.307235158893709
"CC[C@H](C)OC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
",3.6885,0.624856263163,2.7131525315109077
"O=S(=O)(CC1CCC1)N1CCCC[C@@H]1c1cc2ccccc2[nH]1
",3.8248,0.8963521679709999,2.9532491375994847
"COc1cc(/C=C/C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)ccc1OC(C)C
",1.6774,0.7440958480709999,3.826630498564402
"COc1cc(C(=O)N(C)Cc2c(F)cccc2Cl)c([N+](=O)[O-])cc1OC
",3.6767,0.546693375067,2.172906632320805
"COc1cccc(C[C@@H](C)NCc2csc(C)n2)c1
",3.18092,0.866893874512,2.4865699631618234
"CC[NH+](CC)[C@H]1CCN(C[C@@H](C)CS)C1
",0.5513,0.646518887167,5.007960672243149
"CCOc1ccc(C(=O)Nc2cccn(C)c2=O)cc1
",2.0363,0.930502089154,1.7655196415452856
"Cc1ccc(N2C[C@H](C(=O)Nc3ccc(F)cc3F)CC2=O)cc1C
",3.57324,0.902692552516,2.421687417463893
"COc1ccc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)c(Cl)c1
",3.18648,0.8177752757119999,2.1440562564903183
"C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2C1=O
",4.9058,0.449491578096,2.581562522144919
"Cc1c([C@H](O)C2(C[NH3+])CCC(C(C)(C)C)CC2)cnn1C
",2.2265200000000003,0.899824034919,4.024550537505375
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccccc2F)cc1
",1.63002,0.672814790587,2.3614102206665244
"C[C@@H](c1ccco1)N1CC[C@H](C[NH3+])C1
",0.9044,0.7903801439300001,3.913835399919362
"CCNC(=O)c1ccc2c(c1SC)C(=O)c1ccccc1C2=O
",2.9336,0.7454233179080001,2.2773207825892183
"O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)c1ccc2ccccc2n1
",3.0835,0.646599059497,2.4757108515612583
"[NH3+][C@@H]1C[C@@H]1c1cccc2ccccc12
",1.9376,0.705199335596,3.1999727076116717
"Cc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1
",3.40742,0.618296206989,2.5567656783334587
"N#Cc1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)cc1Cl
",2.58018,0.912394114113,2.4377064593305158
"CCNC(=O)[C@@H]1CC[C@H](c2ccccc2)N(C(=O)c2ccc(Cl)cc2)C1
",4.0696,0.8489583671080001,2.6969901041066877
"CCN(C[C@H](C)C#N)C(=O)Nc1cnc(C(C)(C)C)nc1
",2.78758,0.918013521398,3.1348115265163634
"C[C@H]1C[C@@H](C)CN(C(=O)c2cc(C3CC3)nc3c2c([O-])nn3C)C1
",2.0374,0.849799105116,3.6960055902452167
"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1CCc1ccsc1
",1.8222,0.889369820713,4.808770195253345
"O=C([O-])c1ccc(-n2cnc3ccccc32)nc1
",0.784,0.6720790535240001,2.51349678693866
"Cc1nc(Nc2ccccc2)cc(-c2cccnc2)n1
",3.59062,0.763818504606,1.94383052811634
"c1ccc(Cc2nnc(CN3CC[C@@H](C[NH+]4CCCCC4)C3)o2)cc1
",1.5511,0.8739903368109999,3.7848016917113863
"C[C@H]1CC(Nc2cccc(C(=O)NCCC(N)=O)c2)C[C@@H](C)O1
",1.6597,0.749323227302,3.142316828274089
"CC1(C)CCC([C@@H]([NH3+])[C@@H]2CCOC3(CCC3)C2)CC1
",3.1626,0.807218071246,4.6952644629236415
"O=C([O-])[C@H]1CCCCN1C(=O)c1cn2ccccc2n1
",0.0789,0.796398581581,3.147984858213629
"FC(F)(F)Oc1cccc(CN2CC[C@@H](CN3CCOCC3)C2)c1
",2.7393,0.8158281244519999,2.6295030989896464
"COc1ccc(F)c(NC(=O)C(=O)NC[C@H](O)C(C)(C)C)c1
",1.296,0.7396043949600001,2.6616020249230914
"COc1ccc(C)cc1NC(=O)CSC1=NCCS1
",2.77812,0.922539544123,2.285054071729645
"O=C(NCc1ccc(COc2ccccc2)cc1)N1CC[C@H]([NH+]2CCCC2)C1
",2.2282,0.809415192233,3.4970622374541254
"O=C([O-])CC1(NC(=O)c2ccc3cc[nH]c3c2)CCC1
",0.9604,0.880803893839,2.871921289896932
"C=CCNC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",2.531,0.8118388330830001,3.096246439578177
"CC(C)c1nc([C@H](C)[NH2+][C@H](C)c2nccs2)cs1
",3.1086,0.90364682336,4.3943233171422165
"CCC[C@@H]([NH2+]Cc1cc(Cl)cs1)C(=O)[O-]
",0.3835,0.807842485784,4.790615176590067
"O=C(CC[S@@](=O)c1ccc2c(c1)OCCO2)NCCC(F)(F)F
",2.0241,0.855879766956,3.142389959277807
"COc1ccc(NC(=S)NC(=O)C2CCC2)cc1
",2.3083,0.8238533050069999,1.7754240413765316
"Cc1cc([C@@H](O)c2ccc(I)cc2)ccc1F
",3.82042,0.7976253547490001,2.4777025496502585
"COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)[O-])S3)[C@H](c3ccc(Cl)cc3)C2)cc1
",2.6377,0.703701728549,3.480487896739171
"C[C@H]([NH3+])c1ccn(Cc2ccc(Cl)s2)c1
",2.5542,0.855310006047,3.823443882030967
"Cn1nnnc1SCC(=O)N1CCO[C@H](c2cccs2)C1
",0.9638,0.791174582771,3.1267585450715782
"Cc1ccc(C)c([C@@H](O)CN2CCn3c(nn(C)c3=O)C2)c1
",0.74784,0.923881911869,3.1531492528223826
"CCCN1C(=O)CCc2cc(NC(=O)c3cc4cc(F)ccc4o3)ccc21
",4.5134,0.7064232878450001,2.278659628171688
"CCc1nn(C)cc1C(=O)NCCC[NH+]1CCN(c2cccc(C)c2)CC1
",0.81592,0.721116299346,3.495315772027832
"COc1ccc(N[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)cc1
",2.3917,0.885610392199,4.047848403983742
"Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3N3CCCC3)C2)c1
",4.41444,0.6713737672050001,2.711961516612
"Cn1cnc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(c3ccccc3)C2)c1
",0.0935,0.778923095214,2.839655715546705
"CCc1ncc(CN(C[C@@H](O)c2ccc(F)cc2)C2CC2)s1
",3.5426,0.827480361467,2.9371058325726165
"Cc1ccc([C@@H](CNC(=O)N2CCC(C)(C)C2)N2CCOCC2)cc1
",2.80982,0.906680233237,2.789682801137172
"C[C@@H](NC(=O)[C@@](C)(N)C(F)(F)F)c1ccccc1
",2.1435,0.8775817817910001,3.004728325325523
"O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2
",2.9054,0.767382473197,2.0561723489520998
"Cc1ccc(O)c(-c2nc([C@H]3C[NH+]4CCN3CC4)no2)c1
",0.0058200000000000005,0.837403169895,4.930160988554793
"CSC[C@@H](C)NC(=O)C(=O)Nc1ccccc1-n1cccn1
",1.6785,0.829206583617,2.8555698524237325
"C/C=C/C(=O)Nc1ccccc1Br
",2.9637,0.783237712553,1.9755282115472867
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2cn(C)c(=O)n(C)c2=O)C12CCCCC2
",0.2266,0.847209863774,5.013477505790903
"O=[N+]([O-])c1ccc(CN2CCc3c(F)ccc(F)c3C2)o1
",3.0243,0.637621256349,2.582716632166198
"O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2CCCN2CCOCC2)cc1
",3.277,0.344033694616,2.453651801658188
"COc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)[O-])cc1C
",-1.6072799999999998,0.689820644046,2.900679706751569
"CCCN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O
",1.5923,0.858847125689,2.6891663937833226
"CCOC(=O)c1[nH]c2ncccc2c1N
",1.3218,0.7324167785340001,2.4313298221006203
"CC(=O)c1cccc(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)c1
",2.4855,0.7082692234479999,2.122968379033786
"CN(C)C(=O)c1cccc(N[C@@H]2CSCC(C)(C)C2)c1
",3.332,0.910345942453,3.0859964886884192
"O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
",3.2709,0.8673553215950001,2.3384758455575394
"CC(=O)c1cccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)c1
",2.55242,0.681885744897,2.33626911011698
"CCOC(=O)N1CCN(C(=O)c2c(F)c(F)c3c(c2F)N(CCCOC)CCS3(=O)=O)CC1
",1.6484,0.442941890136,3.0625671992442727
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC[C@@H]2CCCO2)n1
",1.7113,0.666029826789,3.7781708565458767
"CSc1nnc(CSc2nnc(-c3ccccc3)n2C)n1-c1ccccc1
",4.077,0.442389479122,2.2349099929967355
"CN(C)c1cccc(C(=O)Nc2ccc(OC(F)F)c(F)c2)c1
",3.7454,0.884333462906,1.9679969158309767
"COc1ccc(C(=O)N2CCc3[nH]nc(C(=O)N4CCN(c5ccccc5C)CC4)c3C2)c(OC)c1
",2.89622,0.587951120924,2.4930066987090083
"CSCC[C@@H](C)[NH2+][C@H](C)c1nc2cc(Cl)ccc2n1C
",2.9927,0.880481430051,3.9973105396885917
"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(C)=O)CC2
",3.2593,0.8577466681820001,2.6503475199175317
"O=C(Nc1cccnc1Cl)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
",1.4480000000000002,0.57929743118,2.969409439272063
"O=C(CC[C@@H]1CCCN(C(=O)C2CCOCC2)C1)NCc1ccccc1F
",2.8873,0.8239081785019999,2.671089979502941
"COc1cc(C)c(N)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C
",2.44282,0.8364864222939999,2.9561200136067622
"N#Cc1ccc(COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1
",4.82948,0.441387435285,2.213236812955348
"O=C(N/N=C/c1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1cc(O)cc(O)c1
",4.4269,0.28822717218800004,2.3689670935665066
"C[C@@H](C(=O)N1CCCc2ccccc21)S(=O)(=O)c1nc2ccccc2[n-]1
",2.3336,0.709531891198,3.6485622901127486
"Cc1ccc([C@@H](C(=O)NC2CCCC2)[NH+]2CCCCC2)cc1
",2.16372,0.880722040811,3.7107396492599625
"O=C(NCc1ccc(N2CCSCC2)cc1)NC[C@@H]1CCC[C@H]1O
",2.2,0.764709090575,3.047104870964496
"Cn1ncnc1CCNC(=O)c1csc(Br)c1
",1.6116,0.940529525933,2.5616800433790172
"C[NH2+][C@@H]1CCN(c2ccccc2OC(F)(F)F)C1
",1.3571,0.8994278299869999,3.599175727680505
"Cc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)o1
",3.29022,0.7318094679639999,2.5145692366869845
"C=C(CC)C[C@@]1(C(=O)[O-])C[C@H]2CC[C@@H]1C2
",1.899,0.664513635085,5.2611615607985645
"CCCN1CCN(C(=O)c2cncn2CC)C[C@H](Cc2ccccc2-c2ccccc2)C1=O
",4.1233,0.5298241707670001,3.0962626588276
"CC(C)CCO[C@H]1CCN(C(=O)NC[C@H]2Cc3ccccc3O2)C1
",2.8367,0.865278737895,3.094898354003197
"COc1ccc(N2CCN(C(=O)CN(C)c3nc4c(F)cccc4s3)CC2)cc1
",3.229,0.631632250447,2.2548473126240993
"Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCn2c(nn(C)c2=O)C1
",0.94472,0.8798881005220001,2.5208774103894704
"C[C@H]1CN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)C[C@@H]1[NH+](C)C
",0.3485,0.878950546592,3.9236716196898453
"COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N32)c1
",4.2432,0.443226805372,3.213098521323664
"N#CCSc1cccc(C(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c1
",3.10248,0.720399968737,2.9606474577809334
"CCOC(=O)CS[C@@H](C(N)=O)c1ccccc1
",1.5093,0.7876035408390001,2.5652721077517326
"CNC(=O)[C@@H]1CCCN1C(=O)C(=O)Nc1ccc(C)nc1Cl
",0.71892,0.629839618721,2.8373933511830387
"Cc1cc(Br)ccc1CNC(=O)NCCCC(C)(C)CO
",3.35542,0.643320401346,2.3066063734686058
"Cc1nc(CNC(=O)C[C@H](C)c2cccc(F)c2)sc1C
",3.70904,0.88911030671,2.7080140653568328
"COc1nc2ccccc2nc1N1CCC[C@H](C(=O)NCc2cccc(C)c2)C1
",3.47962,0.7065731934810001,2.647195464968055
"COc1ccccc1[C@H](CNC(=O)N(C)Cc1ncnn1C)[NH+]1CCCC1
",0.3851,0.7520995460950001,4.060695766024114
"Cc1cc(NC(=O)CCS[C@@H](C)[C@H](C)O)no1
",1.81412,0.819268946129,3.361524773994203
"C[C@H]1CCC[C@@H]1[NH2+]CCS(=O)(=O)NCC1CCC1
",0.4579,0.7235401916040001,4.30679624021914
"Cc1nnc(SCc2ccc(C(=O)[O-])cc2)o1
",1.0338200000000002,0.763358582569,2.633345427994401
"O=S(=O)(c1ccc(F)c(F)c1F)N1CCCSCC1
",2.2315,0.788141354809,2.431366990861795
"Cc1nc(S(=O)(=O)CC(=O)N[C@H](C)C(C)C)[n-]c1Cc1ccccc1
",1.87242,0.817147005957,3.675338696236273
"Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",4.41292,0.459888406825,2.0382516851088996
"O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1
",3.5305,0.609343151689,2.239924718867508
"O=C(C1=C([O-])C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H]1c1ccco1)c1ccc(F)cc1
",4.267,0.413118632407,3.248827928367911
"Cc1csc([C@H](C)NC(=O)C(=O)Nc2cnc3c(c2)c(C)nn3C)n1
",1.85754,0.7004805414040001,3.0327302268284417
"COC[C@@H](NC(=O)c1occc1Br)c1ccco1
",2.7526,0.916501480875,3.121352886051545
"CC(C)[C@@H](CC(=O)NCCc1nncn1C)c1ccccc1
",2.3037,0.854679748577,2.7768343685527657
"C[C@@H]1C[C@H](NC(=O)Cc2ccccc2Cl)CN1c1ccccc1
",3.6661,0.903530964213,2.7451230487395204
"Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc2sc3ccccc3n12
",5.09722,0.327826598948,2.9126396836449544
"O=C(NCc1ccc(=O)[nH]c1)c1cnc([C@H]2CCCO2)s1
",1.6129,0.906444424885,3.1495502222468623
"CCO[C@H](C)c1nc(CN2CCN([C@H](C)c3nnc(C)o3)CC2)cs1
",2.81082,0.742316758513,3.4715060179011603
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2cnco2)cc1
",2.6531,0.629571153605,4.2317471879234905
"Cc1nc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n(C[C@@H]2CCCO2)c1C
",5.08194,0.601881634956,2.8914691462867386
"CCOc1c(C)cc(S(=O)(=O)NCc2ccsc2)cc1C
",3.24214,0.8727089505410001,2.2396502517319044
"Cn1cc[nH+]c1CN1CCC(c2nc(-c3ccccn3)no2)CC1
",1.6638,0.735249131421,3.3325420130907766
"CC[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2cc(F)c(OC)c(F)c2)C1
",0.295,0.763491189466,3.9891191273269437
"CSc1ncc(C(=O)N2CCC[C@@H](C)C2)n1-c1ccccc1
",3.4663,0.796533971135,2.648507746787434
"CCN1CCc2c(sc3nc[nH]c(=O)c23)C1
",1.3626,0.820457695871,2.5924641944118765
"C[C@@H]1C[C@H]1C(=O)NC[C@H](O)c1ccccc1C(F)(F)F
",2.511,0.8924799973720001,3.11419915058284
"C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O
",2.24986,0.525713772341,2.6719407227527814
"COc1ccc(N(Cc2cccs2)C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1
",5.27414,0.454166426748,2.5408366701008287
"CC(=O)Nc1ccc(OC(=O)[C@H](C)Oc2ccc(Cl)c(Cl)c2)cc1
",4.3247,0.604286478227,2.356998112671615
"COc1cccc(NC(=O)[C@@H](C)Oc2ccc(=O)n(-c3cc(Cl)ccc3C)n2)c1
",3.60892,0.650191202544,2.6903320950046865
"COc1ccc(CNC(=O)[C@H]2CCC[NH+](Cc3ccco3)C2)c(F)c1F
",1.6777,0.825702090183,4.078215052131633
"O=C(N/N=C\c1ccccc1F)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21
",3.5209,0.52062921714,4.939059330258365
"C[C@H]([NH2+]Cc1ccc(C(=O)N2CCCCC2)cc1)C1CCC1
",2.5647,0.889503180517,3.2244440105236998
"CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccccc1
",2.6814,0.796160237826,2.142304747882328
"CCOc1ccc2[nH]c(C3CC([O-])C3)nc2n1
",0.9629,0.86744163986,3.1822906203020938
"CC1(C)CN(Cc2cccc(OCc3ccccn3)c2)CC[S@]1=O
",3.0035,0.8274353500470001,3.126044236113392
"N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)nc1N
",4.29286,0.495142878789,3.848062838023816
"CCOc1ccccc1[C@H]1CC(=O)NC(NC(=O)c2cccc(OC)c2)=N1
",2.4409,0.8492399353839999,2.7721403214686693
"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc[nH]n2)cc1
",2.6846,0.70057555478,2.6169715162835754
"CC(C)Oc1cccc([C@H]2CCCCC[C@@H]2[NH3+])c1
",3.132,0.80885915911,3.3817136338842984
"CN(C)C(=O)[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccccc1
",1.8383,0.701349093603,2.733413040854547
"O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(I)cc1
",4.8573,0.536340557369,1.7991418340903529
"FC(F)(F)C[n+]1csc2ccccc21
",2.7511,0.644385465156,3.0932166803666945
"Cc1ccn(-c2cc(NCCNC(=O)C(C)C)ncn2)n1
",1.1548200000000002,0.7888904708460001,2.5405445330788456
"CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n([C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c1=O
",5.45528,0.383450608507,2.9100755649980456
"CCn1c(NC(=O)c2cc3cc(OC)cc(OC)c3[nH]2)nc2ccccc21
",3.807,0.546995144028,2.3621861016981605
"O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(O)cc1
",2.5159,0.701498846885,1.9626166711287298
"CC(C)CC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1
",4.9623,0.5430464889609999,2.3062298890837845
"Cc1ccc2nc(N3CCN(C4C[NH2+]C4)CC3)nn2c1
",-0.8946799999999999,0.8080397051289999,3.387072559317168
"CSc1nnc(C[NH+]2CCC[C@H]([C@@H](C)O)C2)s1
",0.4357,0.798771912354,5.154149646756196
"C[C@@H]1CN(c2cccc(F)c2C(N)=S)S(=O)(=O)C1
",1.2458,0.841712696452,3.4577608046035806
"NC(=O)c1ccc(C(=O)Nc2ccc(N3CCSCC3)c(Cl)c2)cc1
",3.2444,0.845929551406,2.060571062828864
"C[C@@H](OC(=O)[C@@]1(C)CC1(Cl)Cl)C(=O)Nc1ncnc2nc[nH]c12
",1.807,0.6416387683470001,3.5946694507246324
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc(C)c2C)CC1
",3.18074,0.659074796664,2.6418251311651133
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cc2cc(F)ccc2s1
",1.6409,0.8544028332439999,3.640382864367617
"COc1ccccc1C(=O)NCc1cccc(OC)c1OC
",2.6424,0.8878343977040001,1.675128071826954
"CC(C)(C)c1cc(=O)[nH]c(-c2cccc(C[NH+]3CCN4CCC3CC4)c2)n1
",1.5973,0.874080118641,4.8667745462853045
"CC(C)S(=O)(=O)CC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",0.7393,0.842352757905,4.032276008440158
"CO/C(C)=[NH+]/S(=O)(=O)Cc1ccccc1
",-0.3382,0.589084465753,3.0927650137382514
"COc1cccc(CNC(=O)c2cccc(Nc3cc(-c4ccc(F)cc4)ncn3)c2)c1
",4.9649,0.416550638607,2.086231221304125
"O=C(Nc1cccc(N2CCCC2=O)c1)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1
",2.8369,0.7956695495080001,3.023570776065247
"CC(C)CN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc(Br)c1
",5.0404,0.62838659843,2.766990772441231
"Cc1cscc1[C@@H](O)[C@@H](C[NH3+])c1ccc(Cl)c(Cl)c1
",3.42242,0.873401769166,3.984492870177776
"Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2sccc2C(N)=O)CC1
",0.7853399999999999,0.6864367764659999,2.9405304072409737
"Cc1ccc(C(=O)N[C@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(O)c1
",1.37972,0.795439621454,4.350879499025473
"CCNc1ccnc(N[C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)n1
",2.2212,0.7524304808560001,4.09638025557988
"CS(=O)(=O)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)n2)cc1
",3.2566,0.404068739868,2.4560602359598924
"O=C(Nc1cccc(NC(=S)Nc2ccccc2)c1)c1ccco1
",4.3408,0.592206957583,1.8070435732207863
"CCSc1ncc(-c2nccn2-c2ccc(S(N)(=O)=O)cc2)cn1
",2.0887,0.5534140522,2.5204128944877566
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NC(=O)c2ccccc2O)C1
",1.0713,0.787585782896,4.3012537410507266
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1cc(Br)ccc1Cl
",4.06672,0.8106390554449999,1.8464506062089219
"CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1cc(C(F)(F)F)ccc1=O
",2.87164,0.643258649753,2.5106174493298816
"CCc1nn(C)cc1C(=O)O[C@H](C)c1nccs1
",2.357,0.796961070811,3.2284864969112723
"CCCCN1C(=O)[C@@H](C)Oc2ccc(N)cc21
",2.1828,0.81800012788,2.6495834007140875
"Cc1ccc(-c2nc(CC(=O)Nc3cccc(F)c3C)cs2)cc1
",4.7472400000000015,0.711805807119,1.9629504510488418
"CCC1=C2C(=O)N(CCOC)C(=S)N=C2S[C@@H]1C
",2.0003,0.7443535437980001,3.888136707272341
"Cc1ccc(-c2nc(CCN(C)C(=O)c3c(F)cccc3F)no2)cc1
",3.63792,0.681233527433,2.2636792260284646
"O=S1(=O)CCC2(CC[NH2+]C[C@@H]2Cc2ccccc2)CC1
",1.0074,0.897214060443,4.5373675605723305
"COc1ccccc1CNC(=O)C[S@](=O)Cc1ccc(Cl)cc1
",2.9137,0.8269467919589999,2.5099656841298787
"Cc1cn(CCC2OCCCO2)nc1[N+](=O)[O-]
",1.25282,0.592042181059,2.9083358126097867
"Oc1c(O)/c(=N\CC2CC2)c1=[N+]1CCN(c2ccccn2)CC1
",-0.0285,0.803791301991,3.455558654092717
"CCc1ccc(C(=O)NNS(=O)(=O)c2ccsc2C(=O)OC)cc1
",1.7204,0.601732358376,2.1800992375564507
"COc1cccc(CO[C@H](C)C(=O)Nc2cc(C)nn2C)c1
",2.28092,0.890585058483,2.574089479808512
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@@H](C)c1ccc2ccccc2n1
",1.6824,0.8901109550409999,3.880136180017484
"CCN(C)S(=O)(=O)c1ccc(C(=O)[O-])cc1
",-0.3095,0.7508660893870001,2.473689134688991
"COC(=O)c1ccnc(NC(=O)[C@@H](c2ccccc2)C(C)C)c1
",3.2465,0.8467567590549999,2.486616641970114
"CC1CCN(c2ccc(CNC(=O)N(Cc3ccc([C@@H]4C[C@@H]4C)o3)C3CC3)c[nH+]2)CC1
",4.3276,0.691023685974,4.101782958389064
"CSc1nc(C)cc(SCC(=O)N/N=C\c2ccccc2)n1
",2.74932,0.288043264659,2.331064016527417
"C[C@@H]1CN(C(=O)c2nccn3ccnc23)C[C@H]1[NH+](C)C
",-0.6657,0.8245986867589999,4.444784785442838
"CCn1ccnc(SCCC(=O)OC)c1=O
",0.9184,0.5757674355,2.41854008373994
"CCc1nsc(N2C[C@@H](C)[C@@H]2c2ccccc2)n1
",3.2979,0.8319388910100001,3.3794327254262395
"Cc1cncc(C(=O)N2CCCCc3cc(Br)ccc32)c1
",4.1356199999999985,0.748668295335,2.1858159281244767
"CC[C@H]1CC(=O)N(CCn2cc(C(=O)[O-])nn2)C1
",-1.0999,0.696915710699,3.5795972661420423
"O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
",1.6733,0.6950110534110001,2.680011237705811
"C[C@@H]1C[C@@H]([NH3+])CN(C(=O)/C=C/c2cccs2)C1
",1.2402,0.799303279807,3.9426671652985497
"CCN1CC[NH+](C[C@H](C)CNC(=O)N2CCC[C@H]2C[NH+]2CCCC2)CC1
",-1.3044,0.553000740992,5.355655842152424
"CC(C)[C@@H](CCO)NC(=O)N[C@H](C)c1nc(C2CCCC2)no1
",2.4944,0.714473057983,3.3968550198933665
"CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(C(F)(F)F)cc2)C1
",1.5019,0.791275427402,3.8893856825108895
"CN(C(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1
",0.1155,0.814361181045,2.8608883296137897
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)c1cc(Br)ccc1Cl
",1.8995,0.851900660844,4.168474895332947
"CC(=O)Nc1ccc(NC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
",3.9082,0.409397235554,2.265346712517207
"N#C[C@H](C(=O)[C@@H]1C[C@H]1c1ccccc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",3.84338,0.7112157144760001,3.6500239429116377
"C[C@@H](C1CC1)n1nccc1NC(=O)CSc1nncn1C1CC1
",2.5113,0.787317531512,3.1871043823547307
"COCc1ccccc1C(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",3.4669,0.895806379314,3.5351659638618766
"C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)n1cncn1
",0.7243,0.83550625081,3.9055152155687183
"Cc1nc(C)n([C@H](C)CC(=O)N[C@H](Cc2ccsc2)c2cccnc2)n1
",3.40274,0.678831729396,3.425683243399825
"O=C1COc2cc(C(=O)NCc3ccccc3N3CCOCC3)ccc2N1
",1.7841,0.867432345457,2.2344595548273105
"CC(C)COC1CCN(C(=O)NC[C@H](C)N(C)c2ccccc2)CC1
",3.3579,0.807020969005,2.8297769444586383
"CCCc1ccc([C@@H]([NH2+]C[C@@]2(O)CCOC2)C(C)C)cc1
",2.051,0.811486899467,4.03635049463332
"CCc1ncc2c(n1)C[NH+](CCCS(=O)(=O)c1ccccc1)CC2
",0.8440000000000001,0.8552845030230001,3.9605920622003468
"Cc1ccc([C@@H]2C[C@@H]2C(=O)Nc2cc(C#N)ccc2Cl)s1
",4.3238,0.878124182853,3.1038566224038533
"CC[C@](C)([C@H](O)CCc1ccc2c(c1)CCO2)[NH+](C)C
",1.2282,0.830328087596,4.070090959269011
"O=C(Cn1nnc(-c2ccccc2)n1)OC1CCCCC1
",2.216,0.8081149171950001,2.150513595618275
"CC[NH+]1CCC[C@@H]1CNC(=O)c1nnn(-c2ccccc2)c1C1CC1
",0.9417,0.834748243018,4.131628742711562
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](O)C1CCCCC1
",1.89912,0.428285023667,2.7101790562598804
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2c(F)cccc2F)C1
",2.0993,0.8129320729739999,3.586962022751812
"O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)NCc1nc2ccccc2[nH]1
",2.7747,0.7062889580439999,2.247597559471158
"Nn1c(Cc2cccc3ccccc23)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1
",4.7316,0.28289418377,2.4136151152676546
"CC[S@@](=O)[C@H]1CCC[C@H](NC(=O)Nc2cnc3c(c2)c(C)nn3C)C1
",2.47802,0.872546723775,3.7442936417516233
"CCn1nc(C(C)C)cc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]
",-1.2499,0.6846291050159999,3.3514996983445347
"Cc1sc2ncnc(SCCC(=O)O[C@@H](C)[C@@H]3CCOC3)c2c1C
",3.75854,0.42774383325,3.53645476753851
"Cc1ccc(Cl)cc1NC(=O)NCc1cccc(C(N)=O)c1
",3.06902,0.799691403478,1.7559331932523319
"Clc1ccc(C[NH2+]CCCn2cnc3ccccc32)o1
",2.4364,0.708789952314,3.332238350802129
"CCc1noc(-c2ccc(CCNC(=O)c3cccc4c3OCO4)cc2)n1
",3.0002,0.715119976304,2.2817993795595406
"OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
",-2.5823,0.347393130791,3.4764994318508293
"O=[N+]([O-])c1ccc(C[NH+]2C[C@H](O)C[C@@H]2C2CCCCC2)o1
",1.2862,0.655019082007,4.704599762270887
"Cc1ccsc1/C=C/C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
",2.20766,0.74343160669,2.5996641048482747
"CC[C@H](CC1CCCC1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.7747,0.769867376699,4.311381277889495
"C[C@@H](C[NH3+])CN1C(=O)N[C@](C)(c2ccco2)C1=O
",-0.0754,0.756791101442,3.96148378809983
"CC(=O)[C@@H](O)[C@@H](c1ccccc1)c1c([O-])oc2ccccc2c1=O
",1.9484,0.7967088415029999,3.4326195240725825
"Cc1c(Br)cccc1C[S@@](=O)C[C@H](C)CS(C)(=O)=O
",2.68692,0.773640054549,3.6749943731363577
"Cc1csc([C@H](C)NC(=O)C2CCN(C(=O)c3cnoc3C)CC2)n1
",2.4775400000000003,0.901821411768,2.9734347466564417
"CCc1nn(C)c(OC)c1CNc1nc(C(C)C)no1
",2.1096,0.875647151102,3.003363907279549
"Cn1ccnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",0.9535,0.389605411955,2.34515961566858
"Cc1noc(C)c1[C@@H](C)Nc1ccc2n[nH]c(=O)n2n1
",1.19554,0.7528461119329999,3.356068866310796
"Cc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1
",5.09622,0.647192864943,2.644346769428177
"C[C@H]1CN(C(=O)c2cnsn2)C[C@H](C)S1
",1.5041,0.7569463535619999,3.853857053910263
"Cc1c(Br)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
",2.88234,0.608068964232,2.580366317184483
"O=C(c1ccccn1)N1CCC[C@@H](c2nc(N3CCOCC3)ncc2-c2cccnc2)C1
",2.79,0.6253897368,3.0059159874043644
"C[NH2+]CCCc1n[nH]c(NC(=O)c2ccccc2C#N)c1C#N
",0.5311600000000001,0.6868662304979999,3.532805571790401
"C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)[C@@H]1CCCN(C(N)=O)C1
",1.7341,0.903415325167,3.4466358689056587
"O=C(CSc1ccc(Cl)cc1)NNC(=O)C[C@H]1Sc2ccccc2NC1=O
",3.0826,0.503577871505,2.789733927862276
"CCOC(=O)C1CCN(c2ncnc(-n3cnc4ccccc43)c2N)CC1
",2.1772,0.708765221274,2.4570188612463064
"CCS[C@H]1CCCC[NH+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1
",0.8692799999999999,0.768586721024,4.758682652740634
"CNS(=O)(=O)c1ccc([C@H](C)NCCc2cc3ccccc3[nH]2)cc1
",2.9693,0.602627218767,2.6372463981035867
"COc1ccccc1/C=C\C1=N/C(=C\N(C)C)C(=O)O1
",2.0667,0.6244166268119999,2.7700556305562727
"CCc1cccc2sc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)nc12
",4.4803,0.395384628378,2.591732803990018
"CCCCS(=O)(=O)NCC(=O)N1CCC[C@H]1c1ccc(O)cc1
",1.7752,0.7976985822179999,2.7123976515854995
"CCNC(=O)c1cccc(NC(=O)C[S@](=O)Cc2ccccc2Cl)c1
",2.9771,0.769604678842,2.5953576037992967
"Cc1nn(-c2ccccc2)c(C)c1C[NH2+]CCNC(=O)c1ccc(Cl)cc1
",2.63594,0.613849506265,2.749423464335525
"CCc1ccc(O[C@H]2CCO[C@]3(CCSC3)C2)c(N)c1
",3.2647,0.854491598188,4.139825218999559
"FC(F)(F)CCc1noc(C[C@@H]2CSCC[NH2+]2)n1
",0.7858,0.901286715797,4.540081392838875
"CC(C)Oc1cccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)n1
",1.7117,0.921188990156,3.145286204024257
"O=C(NCCc1nc2ccccc2s1)c1ccc(OCC(F)F)nc1
",3.3077,0.687225482523,2.359383928484336
"CC(=O)Nc1cc(NC(=O)CCc2c(C)nn(C)c2C)ccc1Cl
",3.22004,0.8571845542350001,2.0543262951142776
"C[C@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1ccc2c(c1)C(C)(C)C(=O)N2
",0.5736,0.7492624690430001,4.533520764010554
"Cc1cc(C)n([C@H](C)CC(=O)N2CCC[C@@H](n3nnc4cc(C(F)(F)F)ccc43)C2)n1
",4.07824,0.597653443807,3.4953767825881212
"CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
",3.9978,0.576700135094,3.1365021953817047
"CCNc1ncc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)s1
",2.0484,0.72310198619,3.4849541226713363
"COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc1OC
",3.75214,0.6321945936150001,2.6807306847482764
"O=[N+]([O-])C12CN3CCN(C[NH+](C3)C1)C2
",-2.5534,0.393616837769,6.0159602070804725
"Cc1noc(C)c1S(=O)(=O)[N-]c1cccnc1Cl
",2.73394,0.805523607563,3.5404210774832814
"Cc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1
",3.63004,0.797500056022,1.4205570670123429
"Cc1cccc(NC(=O)c2c(C)noc2C)n1
",2.24716,0.8622111571809999,2.118571328158069
"O=C(CCc1ccccc1)NNC(=O)c1nc(C2CC2)n2ccccc12
",2.6055,0.6941260128010001,2.250116874079046
"CC[NH+]1CCC[C@H]1CN(C)C(=O)N1CCC[C@@H]1CC(=O)[O-]
",-1.2902,0.724886023578,5.1599420699631935
"CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)c(C)n1
",1.08112,0.768647575835,3.8602872505413504
"CC(C)NC(=O)Cc1ccc(NC(=O)NCC2(c3ccc(Cl)cc3)CC2)cc1
",4.2604,0.624151674337,2.150386834603492
"Cc1ccccc1SC1CCN(C(=O)c2c(C)noc2C)CC1
",3.99676,0.823246280284,2.392395867648389
"O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
",4.2413,0.66230477262,1.9196630247750832
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCC(F)(F)F)cn1
",2.192,0.905730064319,2.745426784000287
"CC(C)[NH2+]C1CC(C(C)C)C1
",1.3928,0.642481984448,4.0658503362972285
"O=C(/C=C(\[O-])c1ccc2c(c1)OCO2)C(F)(F)F
",1.2479,0.599054589171,2.947181203071977
"CCOc1ccc(N[C@H](C)C(=O)N[C@@H](C)CC)cn1
",2.1954,0.7953667458220001,2.835791982603814
"Cc1cc(C)cc(N(CC(=O)NCC(C)C)S(C)(=O)=O)c1
",1.84164,0.877213369448,2.1632542498027973
"CCOC(=O)[C@H](CC)[NH+]1CCCN(C(N)=O)CC1
",-1.0026,0.6669619683720001,4.601910789669688
"Cc1ccc(Br)cc1C(=O)OCCn1cncn1
",2.20602,0.814823471531,2.194574702010016
"COC(=O)N1CC[C@H]([NH2+][C@@H](C)CCC=C(C)C)C1
",1.5254,0.764383607398,4.368340303013488
"CC(C)(C)OCCCOc1ccccc1C[NH3+]
",2.0125,0.7744455145460001,2.7117582348683804
"Cc1nc(-c2ccc(C(=O)Nc3ccc(F)cc3C)cc2)cs1
",4.81834,0.716810106726,1.8135371694235385
"Cc1cc(C)c(C(=O)[C@H]2CSCCS2)cc1C
",3.64316,0.7407708918179999,3.2552583597975597
"CC[C@H](C)[C@@H](C(=O)N[C@@H](C)c1cccc(N2CCOC2=O)c1)c1ccccc1
",4.6503,0.726839560686,3.206659840347533
"CC(C)(C)[C@H](NC(=O)c1cccnc1Cl)C(N)=O
",1.3648,0.8215877327689999,2.66790769494728
"CNC(=O)c1ccc(Cl)c(NC(=O)C2(C#N)CCCC2)c1
",2.72208,0.8961202225489999,2.32711736048522
"NC(=O)NC(=O)OCCCN1CCc2ccc(Br)cc21
",2.0066,0.824194171073,2.411798762424404
"CCCN(C(=O)c1ccc(-n2c(C)ccc2C)cc1)[C@H]1CCS(=O)(=O)C1
",3.13344,0.7970088435160001,2.8288537142291723
"C[C@H](C[C@@H]1CCCCC[NH2+]1)NCc1nncn1C
",0.1893,0.806103525699,4.497360536077128
"COC(=O)[C@H](C)CS(=O)(=O)[N-]c1ccc(F)c(NC(C)=O)c1
",1.9282,0.8068431463779999,3.7458418127215
"C[C@@H](CNC(=O)NCc1cccc([N+]2=CCCC2)c1)N(C)c1ccccc1
",3.5193,0.720772728426,3.4313769617514627
"COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1
",4.17812,0.700949323451,1.8649763197886813
"COc1ccc(C(C)(C)C)cc1NC(=O)N1CCNC(=O)[C@@H]1CCO
",1.7074,0.7777577500399999,2.8900540808516584
"Cc1ccc(CCC(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)o1
",4.36382,0.701633548972,2.3781357065342608
"CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)N(C)CC[C@H](C)O)CC1
",1.2994,0.716059077057,3.904738922480616
"Cc1ccc(CCNC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)c(C)c1
",2.3984400000000003,0.861840747463,3.0996614350192515
"CC[C@H]([NH2+][C@@H](CO)c1ccc(Cl)c(F)c1)c1ccccc1
",3.2272,0.831261273608,3.793247235180907
"CN(C)C(=O)c1ccc(C[NH+](C)CCCc2n[nH]c(N)c2C#N)cc1
",0.21288,0.6863526656899999,4.0198727017448315
"CC(C)c1cc(NC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)no1
",3.5274,0.869519634095,3.192454476544364
"CN(Cc1ccccc1)C(=O)Nc1ccc(N2CCCC2)c(F)c1
",4.0898,0.883646499939,1.8600649110134315
"Cc1nn(C)c2sc(C(=O)N3C[C@@H](C)CC[C@H]3C)cc12
",3.20382,0.796806531416,3.246811238989292
"Cc1sc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n(C)c(=O)c2c1C
",4.15462,0.463666668009,2.6137965454528502
"CC[NH+]1CCN(c2ccc(NC(=O)N[C@@H]3CCCc4ccccc43)cc2C)CC1
",2.91892,0.741626493599,3.5650026078252
"COCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2ccccc21
",3.0165,0.540812698452,2.4297718860983903
"CC(C)(C)Oc1cc(CNC(=O)Cc2cn3ccccc3n2)ccn1
",2.7655,0.7722076782189999,2.503628484280652
"O=C(/C=C/c1csc(Br)c1)OCCNc1cccnn1
",2.9691,0.48616704797,2.7563157953914392
"Nc1nnc(SCC(=O)Nc2ccccc2Sc2ccccc2)s1
",4.0023,0.61237546944,2.1689543424515563
"Cc1c(NC(=O)[C@@H]2OCC(=O)N(C)[C@@H]2c2ccccc2)c(C(=O)N(C)C)nn1C
",0.96732,0.838283218079,3.5175926958263477
"OC[C@@H]1CCCC[NH+]1CCCc1ccccc1
",1.0489,0.792537569877,4.158408011452397
"CCOC[C@H]1CCC[NH+](Cc2nc(C)ccc2O)C1
",0.92702,0.8446943515800001,4.524721962879948
"CCNC(=O)c1csc(COc2cccc(OC)c2)n1
",2.4804,0.887516552404,1.991857495796296
"C[C@@H](Cc1cccs1)NC(=O)NCC(=O)N1CCCC1
",1.6007,0.874183524149,2.5964779756225376
"O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccc(F)c(F)c1
",3.0142,0.7950645716600001,2.0112804250145957
"C[C@@H](CCc1ccccc1)CC(=O)N1CC[C@H](C)[C@H](O)C1
",2.8747,0.8982012701250001,3.0552445471470278
"Cc1cccc2c(CC(=O)Nc3ccccc3C(=O)NC3CC3)c[nH]c12
",3.54972,0.644497067808,2.0718816724158438
"C[C@@H](C(=O)Nc1ccc(=O)n(Cc2ccccc2Cl)c1)n1cncn1
",2.3412,0.7603168922579999,2.747611945232512
"C[C@@H](c1ccncc1)N(C)C(=O)c1cn(Cc2cccs2)nn1
",2.6161,0.720283388857,2.958437249487597
"O=C(/C=C/c1ccccc1)OCC(=O)N1CCCCCC1
",2.6456,0.629336981441,1.8422660668382207
"CC[C@H]1CC[C@](C[NH3+])([C@](C)(O)c2ccccc2OC)C1
",2.3411,0.8692826557690001,4.16311774142596
"COc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c(OC)c1
",3.07722,0.5445649270840001,2.399951934142271
"CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1nccs1
",3.4957,0.767501874828,2.6941369798141928
"C[C@H]1C[C@@H](C(=O)[C@@H]2CN3CCC[C@@H]3CO2)CC[C@H]1C
",2.491,0.767258758794,4.09402759790187
"CCCc1nc(C)c(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)s1
",3.61092,0.779022527158,2.6806451515002703
"COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3[nH]nc(C4CC4)c3Cl)C2)cc1
",3.9673,0.867167959641,3.4214663800741967
"Cc1cc(C(=O)N[C@H]2COC[C@@H]2N2CC[NH+](C)CC2)c2cccc(C)c2n1
",0.17914000000000002,0.8310378692479999,4.163350196644666
"CC(C)(C)Oc1cc(CNC(=O)NC[C@@H](O)C(C)(C)C)ccn1
",2.4651,0.7765892479109999,3.0300140923168994
"CCCCNC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1
",2.5726400000000003,0.8446656693729999,2.3932408558077607
"CCc1cc([C@H](c2ccc(OC)cc2)N2CC[NH+](C)CC2)c(NC(=O)c2ccccc2)s1
",3.4911,0.566427472329,3.524759127696566
"CC[C@H](C)n1nccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1
",3.14972,0.8545182350120001,3.0307191930481028
"COc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2Cl)[C@H](C)C1=O
",3.8795,0.769742025426,2.5689152526907115
"Cc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)C2CCC2)cc1
",1.0018200000000002,0.878075545564,3.8793327652293454
"CC[C@@H](O)[C@@H](C)c1nc(C[NH+](C)C)no1
",-0.4115,0.725319324977,4.743336779184988
"CCC([NH3+])(CC)CN(C)CCc1ccncc1
",1.3566,0.785001167533,3.168486876439575
"Cc1ccc(OCCn2c([C@@H](C)NC(=O)c3ccco3)nc3ccccc32)cc1
",4.50772,0.482906999087,2.551971838594429
"CCN(CCO)C(=O)NCc1coc(-c2ccc(C)cc2)n1
",2.17382,0.859768741056,2.2960543745564834
"COc1ccccc1/C=C/C(=O)Nc1cccc(CCC(=O)N(C)C)c1
",3.3679,0.762626340069,2.023503462066401
"COc1ccc(C[C@H]([NH3+])c2ccc(C(C)(C)C)cc2)cn1
",2.9134,0.930697200724,3.1236135348528533
"CCOc1ccccc1C(=O)N1CCN(C(=O)NCc2ccccn2)CC1
",2.1479,0.880590340378,1.9924253701220456
"COc1ccccc1NC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)OC23CCCC3)c1
",3.7619,0.713375071699,3.1735823212674266
"CC[C@@H](NC(=O)c1n[nH]c(=O)c2ccccc12)c1c(C)nn(C)c1C
",2.1545400000000003,0.764225226633,2.903774373985634
"O=C(c1ccc(Cl)cc1)[C@H]1CCC[NH+](Cc2ccccc2)C1
",3.0178,0.851541753786,3.701128267567828
"CC[C@H](C)[NH+](C)CCCC(=O)Nc1ccc(Cl)cc1N
",1.9541,0.6777655379359999,3.885304199362252
"C[C@H](Cc1cccs1)[NH+](C)CCn1nc2ccccn2c1=O
",0.7034,0.740059408404,4.129363775809587
"C[C@H](NC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccc(C#N)c1
",2.89078,0.7722665930500001,2.5754745626921824
"CCc1ccc(CC)c(NC(=O)CCc2c(C)noc2Cl)c1
",4.33252,0.8254206887100001,2.346315034362039
"C[C@@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1
",1.7447,0.68346185094,2.7396864397578464
"COc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
",3.0906,0.592074266097,1.8530423988008808
"Cc1oc(NC(=O)CN2CCc3cc(F)ccc3C2)c(C#N)c1C
",2.90402,0.933086242105,2.4894293596731423
"c1ccc2nc(NCC[NH2+]C3CCN(c4nccs4)CC3)ccc2c1
",2.3356,0.6680939038699999,3.227518928484334
"COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1cccc(C)c1
",2.71212,0.643863747979,2.494153978800922
"CSc1cccc(NC(=O)C(=O)NCc2nncn2C2CC2)c1
",1.5898,0.6471517122680001,2.444357287766733
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1cccc(Cl)c1
",3.4827,0.906481789128,2.543072526493088
"C=CCNC(=S)Nc1sc2c(c1C(N)=O)CCCC2
",2.1982,0.590016878806,2.4915493789381604
"O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1
",4.6274,0.31981752634300004,2.250529459868602
"CCc1ccsc1CNC(=O)Nc1ccc(NC(C)=O)c(OC)c1
",3.5992,0.72808892062,2.285167591590477
"C[NH2+][C@@H]1CCC[C@H]1CCSc1nnnn1C1CC1
",0.8521,0.789386409762,4.332269115958786
"Clc1ccccc1/C=C\c1nc2ccccc2s1
",5.1201,0.605445331058,2.0338441632923505
"CCOC(=O)c1cccc(NCCS(C)(=O)=O)n1
",0.7148,0.781065023769,2.199861893809812
"CO/N=C(/C[NH+]1CCN(c2ccccc2F)CC1)c1ccc(F)cc1
",1.7204,0.665006562731,3.3022454669458727
"CC(C)(C)c1ccc(N2CCC(NC(=O)C(=O)Nc3ccccc3F)CC2)cc1
",3.8469,0.7493229102079999,2.0952341522904567
"COc1ccc(NC(=O)c2cc(-c3cccs3)[nH]n2)cc1
",3.3991,0.760189178895,2.0177944401043
"CCOC(OCC)[C@@H](O)[C@H]1CCCC[C@@H]1CC
",2.9628,0.6930584416240001,3.7674809069853294
"COCCNC(=O)N[C@H](C)c1c(C)noc1C
",1.29804,0.770345587657,2.8652335323585767
"CC(=O)NCCNC(=O)NCc1cccc(Oc2ccccc2)c1
",2.4142,0.683431360803,1.8387177538227952
"COc1ccc(NC(=O)NCc2ccc(COC(C)C)cc2)cc1
",3.9419,0.7816531093469999,1.7509088220895652
"CCOC(=O)c1ccc(N2CC[C@H](C(N)=O)C2)nc1
",0.5699,0.817977139024,2.450433872208753
"Cc1csc(C[C@]2(C[NH2+]CC(C)C)C[C@H]3CC[C@@H]2C3)n1
",3.01982,0.848909515255,5.4464056178541425
"ClCCCSc1nc2ccccc2o1
",3.5488,0.443206038271,2.2325203605514243
"CCCC[C@@H]1C[C@](C)(C(=O)CNc2cccc[nH+]2)OC1=O
",1.9937,0.7840786772120001,4.660999777553787
"O=C(NCCOc1ccc(Cl)cc1)c1ccc(-c2nc(C3CC3)n[nH]2)cc1
",3.8113,0.590085384372,2.1806372044415703
"CC(C)(C)CC(C)(C)NC(=O)CCn1cc([N+](=O)[O-])cn1
",2.5124,0.643923547166,2.543376487565037
"C[C@@H]1C[C@@H](N2CCn3c(nn(C)c3=O)C2)C(=O)O1
",-0.8986,0.6352290984260001,3.877011624834523
"NC(=O)COc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1
",2.3417,0.803910381356,1.8861932640980927
"CNC(=O)c1ccc(OC)c(N[C@H]2CCN(c3ccc(C)cc3)C2=O)c1
",2.58062,0.8646418687649999,2.5683020019004057
"Cc1cc(=O)oc2cc(OCC(=O)NNC(=O)Nc3ccccc3F)ccc12
",2.47222,0.471798342563,2.1838683041563343
"CC1(NC(=O)c2ccc(S(C)(=O)=O)cc2)Cc2ccccc2C1
",2.3774,0.9407889365,2.268792417204605
"CN(C)c1ccc(N)c(OCc2cccc(C#N)c2)c1
",2.78548,0.859972006056,2.0912578283584704
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC1(c2noc(C)n2)CCCCC1
",3.61782,0.8337254767360001,3.3763522371115773
"C[C@H](NC(=O)CSC(C)(C)C)c1ccccc1Br
",4.158,0.86338069543,2.621626189218965
"C#CCn1c([C@H]2CC(=O)N(C3CC3)C2)nc2ccccc21
",2.1478,0.8102776764759999,2.975623614428452
"CC(C)OCCC(=O)N(C)[C@@H](C)c1cc(F)ccc1F
",3.2993,0.7883994510500001,2.7533608111584016
"COc1cccc2cc(C(=O)OC[C@H]3CO3)oc12
",1.997,0.614512902183,2.6667972299429468
"Cc1cnccc1CCN[C@H](C)c1cccc(N2CCOC2=O)c1
",3.23992,0.871632738125,2.855014804675262
"C[C@@H](c1cccnc1)N1CCN(C(=O)Cc2ccc[nH]2)CC1
",1.8576,0.943232433776,2.8967026300291914
"Cc1ccc(S(=O)(=O)CC[NH+]2CCC(n3cccc3)CC2)cc1
",1.49022,0.909650261148,3.573360052694113
"C[C@H](CC1CCCC1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
",2.1902,0.831322511502,3.1318495245717584
"CC[NH2+][C@@H]1CCCCC[C@@H]1C[NH+](C)CC(C)(C)O
",-0.1958,0.586413971494,5.504199589808653
"O=C(N[C@@H]1CCOC1)c1ccc(S(=O)(=O)N2CCC(CO)CC2)cc1
",0.5983,0.808307323962,2.6294652496745488
"CCOc1ccc([C@H](C)NC(=O)/C=C/c2cnn(C)c2)cc1
",2.7094,0.83056812358,2.5943733263691424
"Nc1ccc(C(=O)N2CCC[C@@H](COc3ccc(F)cc3)C2)cn1
",2.7341,0.931587699619,2.492863634106701
"CCO[C@H](C)C(=O)N(C)C[C@H](C)C(=O)NC
",0.2519,0.728559393978,3.250722745485501
"Cc1ccccc1NC(=O)CS[C@@H]1N=NC(=O)[C@H]2CC(c3ccco3)=NN12
",3.01432,0.846323706162,3.7224323145267846
"C[C@H](Cc1ccsc1)N(C)C(=O)Nc1c(F)cc(F)cc1F
",4.2603,0.857178505512,2.9466741204138067
"O=C(CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1)N1CCN(Cc2ccccc2)CC1
",3.2639,0.6926841723010001,2.9395138278559383
"Cc1[nH]c2ccccc2c1C(=O)N1CC[C@@H](C(=O)Nc2ccccn2)C1
",2.97212,0.7562784251189999,2.5790267142291725
"[NH3+]CCOCC(=O)NCc1ccc(Cl)cc1
",0.2147,0.719475538086,2.4952100138098707
"Cn1nc(C(=O)Nc2ccc3ccccc3c2)cc1NC(=O)C1CCCC1
",3.9543,0.71239708494,2.107742529885357
"CS(=O)(=O)NC1CCN(C(=O)c2ccccc2[C@@H]2CC[NH2+]C2)CC1
",-0.1089,0.8177622262049999,3.600436101153721
"C[C@@H](NC(=O)NCC(=O)Nc1ccccc1)c1ccc(Cl)s1
",3.4004,0.7666213262459999,2.410706328850532
"Cc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)c(C)c1
",4.26426,0.565626632793,2.357807327240831
"C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC1CC1
",3.0194,0.498491288977,3.057440788809608
"CC[C@H](NC(=O)C1(c2cccc(C)c2)CCCC1)C(=O)OC
",2.87462,0.844420916348,2.7211719514352453
"Cc1cc(NCc2nsc(N(C)C)n2)ccc1-n1cnnn1
",1.50032,0.7705732108750001,2.8340244560878567
"CC(C)c1ccc(CCNC(=O)NC[C@H]2C[NH+](C)CCN2C)cc1
",0.4804,0.723732184534,3.8504654482976113
"O=C(CSc1nncs1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.4435,0.7513592759729999,2.238051236176643
"C#CC[C@@H](C)OC(=O)[C@H](C)Oc1ccc(C)cc1
",2.71732,0.588851559845,3.0012388901406464
"C#CCNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Cl
",0.6277,0.57745674354,2.249718114359295
"CN1c2ccccc2S[C@H]2C=CC(C(=O)[O-])=C[C@@H]21
",1.2118,0.7684410817030001,4.1097253985901805
"CCCN1C(=O)N=C(N)[C@H]1c1cccc(OC(C)C)c1
",2.7177,0.893695075951,3.0844280970800275
"COc1ccc2c([O-])c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
",2.01642,0.6771459367199999,2.5677223144795285
"COC(=O)c1cccc(CCNC(=O)Nc2cc(F)ccc2C)c1
",3.28492,0.8127857192069999,1.8113666731059797
"COc1cccc(C(=O)N(C)[C@H](c2ccccc2)C(F)(F)F)c1F
",4.2099,0.748927201381,2.7952116145543466
"CC(C)n1cc(NC(=O)N(C)[C@@H](C)c2ccccc2F)cn1
",3.828,0.90400068788,2.8175079665676552
"C[C@@H](O)C[C@H]1CCC[NH+]1CCOc1ccccc1Br
",1.6461,0.8391402149089999,4.582424316132466
"Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3)o1
",3.27012,0.855484679204,2.3964065115718083
"CN(CC(=O)Nc1cccc(Br)c1)C(=O)c1ccccc1
",3.1598,0.910833622902,1.6728154587633275
"COC[C@H](O)CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1
",1.3949,0.866161103977,3.181145993174211
"Cc1ccc(OCCOc2ccccc2)c(C(=O)[O-])n1
",1.2113200000000002,0.748055569479,2.306296362193057
"O=C(c1ccn(-c2ccccc2)n1)N1CCc2ccc(O)cc2C1
",2.7764,0.785379047733,2.1624347820119976
"C[C@@H](O)CC(C)(C)CNC(=O)N1CCC[C@@H](O)C1
",0.9498,0.7130054994439999,3.3211160094499084
"CCCc1noc(CNc2ccccc2C(F)(F)F)n1
",3.653,0.8864475368520001,2.2473015096771523
"Cc1ccc2cccc(NC(=O)C(=O)NCc3ncc(C)s3)c2n1
",2.56304,0.716313305818,2.4240823515013297
"Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)c1
",3.00504,0.583247624468,4.823684690960008
"COC[C@H](NC(=O)NCCc1nnc2n1CCC2)c1ccc(F)c(F)c1
",1.7319,0.7891062621349999,2.9933510635015232
"CC1(C)CCC[C@H]1NC(=O)NNC(=O)CCSc1ccc(F)cc1
",3.217,0.5536075446940001,2.993652752062076
"CC[C@]1(C(=O)[O-])CCCN(C(=O)C[C@H](C)COC)C1
",0.4277,0.716383724978,3.714276563181608
"c1ccc(CN2CCO[C@@H](CNc3ccc4nnnn4n3)C2)cc1
",0.8322,0.7558661609299999,2.9169897210632225
"CSCC[C@H](C)NC(=O)N1CCC(C(=O)Nc2cc(C)on2)CC1
",2.4847200000000003,0.818608583733,2.8323161274926143
"CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3cc(-n4nc(C)cc4C)ncn3)C2)CC1
",2.29724,0.6598215230560001,3.0005275352087857
"Cc1ccc(C)c(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
",2.9392400000000003,0.592827842695,1.987154909206442
"CS(=O)(=O)CCC[NH2+][C@@H]1CCc2c(Br)cccc21
",1.4345,0.8376434184970001,4.05678557383435
"CCCC[C@H]1CCC[C@@H]1NC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
",3.8092,0.7467839081730001,3.1225409900554943
"Cc1nn(C)c(C)c1Cn1c(N)nc2cccc(Cl)c21
",2.6705400000000004,0.785697325566,2.4589860051816466
"CC(C)=CC(=O)NCc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1
",3.5697,0.6280119931539999,2.082205708697252
"C[NH+](C[C@@H]1Cc2[nH+]c[nH]c2CN1)C[C@@H]1CCCO1
",-1.4632,0.649110971991,6.000923454623084
"Cc1ccc(NC(=O)C(=O)NCCN2CCOCC2)c(Cl)n1
",0.43032,0.632212209093,2.25193650855152
"Cc1cccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
",4.63772,0.320060497276,2.1305528795196818
"CCCCC1CCC(C(=O)Nc2cccc3ccc(C)nc23)CC1
",5.47832,0.7680954282279999,2.093212068204066
"FC(F)(F)c1ccccc1NC[C@@H]1CN2CCC[C@@H]2CO1
",2.9805,0.919339273003,3.1284384346593934
"COc1nc(C)cc(C)c1CNC(=O)Cn1cccc(C(F)(F)F)c1=O
",2.20394,0.879592176996,2.5042193795735503
"COC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1
",0.9705,0.7737398497069999,2.6086062301729243
"Cc1[nH]ncc1CCCNC(=O)N1C[C@@H](C)C[C@@H]1c1cccc(F)c1
",3.58252,0.794465074072,3.2581523884320363
"CC(=O)c1c(C)nc(C)nc1SCc1csc(C(C)C)n1
",4.16824,0.4515557001430001,2.6252816771123304
"CCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1cccc(C)c1
",4.59962,0.486793779703,3.2959694286999106
"CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2
",4.3793,0.528569367633,2.543856445641227
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2
",3.4618,0.8217550602689999,2.3626885140184264
"Cc1cc(C)n2nc(C(=O)N3CCc4[nH]c5ccccc5c4C3)nc2n1
",2.4209400000000003,0.573994390144,2.5612270279251987
"N/C(=N\c1ccccc1)NCC#Cc1ccccc1
",2.2741,0.488105160749,2.3899618556124302
"Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2Cc1ccccc1F
",2.7101,0.376769270751,2.5279489648648865
"Cc1ccc(N2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)c(C)c1
",3.82664,0.818485875102,1.8056204669458715
"C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1OC
",5.3188,0.253388489478,2.893837555948272
"CCc1ccc([C@H](C)C(=O)/N=c2\[nH]nc3cc(C)ccn23)cc1
",2.76422,0.8038864448790001,3.40960568412988
"O=S1(=O)CCCN1CC[NH2+][C@@H]1CCCc2ccc(Cl)cc21
",1.3163,0.915545906589,4.040517460582297
"C[C@H]([NH3+])Cc1ccnc(-c2ncc(Cl)cc2Cl)n1
",2.0183,0.941864449174,3.587846804603581
"COc1ccc([C@H](O)CNC(=O)NCCc2csc(C)n2)cc1
",2.03542,0.726316244305,2.583062725549997
"Cc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1
",4.13442,0.636816258819,2.7202764275478337
"C#CCN(CC#C)C/C([O-])=N/c1ccc(Cl)cc1C(F)(F)F
",2.3175,0.473471343283,3.610828441932521
"Cc1cc(C)cc(C[S@](=O)CC[C@@H](C)[NH3+])c1
",1.57264,0.841600765544,3.9413671715075775
"COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc1OC
",4.9738,0.508921436511,2.2732550582610593
"CC(C)c1nnsc1CN1C[C@H](Cc2ccccc2)CC1=O
",3.2527,0.836837450652,3.0928462083258967
"Brc1ccccc1CN1CCC([NH2+]C[C@H]2CCCO2)CC1
",2.1559,0.881123454466,3.5811933414755965
"Cc1ccc(C[NH+](C)C)cc1NC(=O)C[C@H](O)c1cccc(F)c1
",1.84082,0.761561126304,3.3548190916925935
"N#Cc1cccc(CSc2ccnc(C(=O)[O-])c2)c1
",1.6090799999999998,0.794842245369,2.6859643281399013
"C[C@H](C[NH+]1CCCCC1)NC(=O)c1cccs1
",0.9352,0.834524559219,4.154325382744216
"CC[C@@H]1CCCC[NH+]1[C@@H](C)C(=O)Nc1ccc(Cl)cc1N
",2.0966,0.748972238605,4.381616340520224
"COC(=O)Cc1nnc2cc(C)ncn12
",0.14822000000000002,0.670882600765,2.589578173748972
"O=C(Nc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)[C@H](O)C1
",0.1641,0.534598028629,2.850953521065353
"O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1cccnc1
",3.8663,0.768804274111,2.1060481541449008
"Cc1ccc2nc(CNC(=O)c3cc(COc4ccccc4)n[nH]3)[nH]c2c1C
",3.41184,0.471426780008,2.5722314762865945
"C[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccc(Cl)s1
",3.2795,0.8957904243520001,3.3707209487115652
"C[NH+](C)Cc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1
",2.1847,0.76091174695,3.2725454834599423
"COc1ccccc1[C@@H]1Nc2c(C)ccc(C)c2[C@@H]2C=CC[C@@H]21
",5.13854,0.7455078882969999,3.3563396211062573
"Cc1c([C@@H](C)NC(=O)N[C@H](CCCO)c2ccccc2)oc2ccccc12
",4.61522,0.546006950703,3.0118482985427684
"COc1ccccc1S(=O)(=O)NNC(=O)c1cc(C)oc1C
",1.52834,0.820551489308,2.1785079725713725
"Cc1cc(CC(=O)NC2(C(=O)NCC3CC3)CCCC2)n[nH]1
",1.21582,0.7471079273919999,2.7243650445316696
"Cc1cc(C(=O)N2CCC[C@H]2CO)sc1C#CCO
",0.99722,0.805195990115,3.3543369201042523
"CC[C@@](C)([NH3+])c1nc2cc(C)ccc2n1C1CC1
",2.54672,0.884085643625,3.4422283870211645
"O=C1NC(=O)C2(CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)N1
",-0.3874,0.7263414930259999,3.0115999200503785
"O=C([O-])COc1ccccc1[C@@H]1[NH2+]CCc2cc(O)c(O)cc21
",-0.5646,0.682390533012,4.071786275845857
"COc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl
",2.4713,0.7002532898780001,2.8008656604633995
"CC(C)c1ccccc1OCCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
",3.2737,0.488387593587,2.1837812249959168
"COc1ccc(NC(=O)NC[C@H](O)c2c(Cl)cccc2Cl)cn1
",3.2521,0.755582153667,2.6853046227393467
"CCc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
",3.96232,0.454383160047,2.1589473523549696
"O=C(c1cnccn1)N1CCC([NH2+]Cc2ccc(Cl)c(F)c2)CC1
",1.6373,0.920077958229,3.2082950113478788
"Cc1cc(SCC(=O)Nc2ccnn2C2CCCC2)nc2ccccc12
",4.58562,0.641652323616,2.3577139024191265
"COc1ccc(-c2ccc(C=O)o2)cc1[N+](=O)[O-]
",2.6759,0.4689669959100001,2.1813268106072994
"CCNc1cc(C(=O)N2CCO[C@@H](C#N)C2)ccn1
",0.87798,0.885818773285,3.138962270854133
"O=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@@H](n2cccn2)C1
",2.5461,0.7433689050740001,2.8252195152127357
"C[C@@H](Cn1cccn1)OC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1
",2.3861,0.613234775899,3.278680962698848
"CCc1nnc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])s1
",2.6437,0.593963426165,2.7599575752675007
"COc1ccc(C(=O)N[C@@H](C)CC(C)C)c(O)c1
",2.5652,0.843372498007,2.337465612295889
"CCC[C@H](C)[NH2+]C[C@H](O)c1c(Cl)cccc1Cl
",2.7788,0.819050763493,4.062251529847045
"c1nncn1CCCC[NH2+][C@@H]1C[C@H]2CC[C@@H]1C2
",0.8103,0.753770913074,5.5180804338341
"Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCC(C)C)o2)cc1
",3.33782,0.8163721928380001,2.126697139654354
"CCc1nnc(NC(=O)N[C@@H](C)c2ccc(C(F)(F)F)cc2)s1
",4.002,0.849674645332,2.642350536200885
"Cc1cccc(-c2nnc(-c3ccc(C(=O)NCc4cccnc4)cc3)o2)c1
",4.03702,0.55268887335,2.0020120474769207
"C[NH2+]Cc1ccc(-c2cnn(C)c2)s1
",0.8418,0.809323731257,3.5925094318459845
"COc1ccc(C)cc1[C@@H]([NH2+]C(C)C)c1ccc(F)cn1
",2.59892,0.916132087195,3.501763932730837
"C[C@@H](CCCO)NC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1
",2.3935,0.7339274724410001,2.9863805635324194
"CS[C@@H](C)C(=O)NC(C)(C)c1ccc(F)cc1Cl
",3.5819,0.895160758097,2.974844519824531
"N#Cc1cccc(CNC(=O)Nc2cccc(Cl)c2)c1
",3.53338,0.884636251289,1.7678850261606682
"C[C@@](O)(CNC(=O)c1ccccc1Cl)CSc1ccccc1
",3.6131,0.77253906127,2.564644294111078
"N#Cc1ccc(Cl)c([N-]S(=O)(=O)CCC2CC2)c1
",3.3467800000000003,0.816245246206,3.495223275285478
"O=C(CSc1nnc2[nH]c(=O)c(-c3ccc(Cl)cc3)nn12)Nc1cccc(F)c1
",3.0029,0.466529768123,2.5185915202237283
"C[NH2+]C[C@H](C)C(=O)N(C)[C@H](C)c1cc2ccccc2o1
",1.7815,0.910560273358,3.8709983718564236
"C[NH+]1CCN(c2ncnc(NCCCN3CCOCC3)c2N)CC1
",-1.4723,0.579120739543,3.4342020347592483
"CN1CCO[C@@H](CNC(=O)c2cccn2CC(=O)[O-])C1
",-1.7016,0.7369130855220001,3.441766668508599
"COCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1ccc(C)cc1
",4.21704,0.551359694244,2.881222942089403
"O=C(C[C@H]1CCc2ccccc21)NCc1nnc2n1CCC2
",1.9606,0.943172937881,2.8261611026623275
"O=C([C@H]1CCCO1)N1CCC[C@@H]1c1cc[nH]n1
",1.2522,0.848853780825,3.697475088375473
"C[C@H]1CCC[C@@](C#N)([C@H](O)c2ccc(F)c(Br)c2)C1
",4.34168,0.841621597193,3.896216032108797
"Cc1ccc(NC(=O)C[NH+](CC(=O)[O-])C(C)(C)C)cc1F
",-0.49408,0.799899460815,3.9279830549878927
"CCOc1ccc(NC(=O)N[C@H](C)c2noc(Cc3ccccc3)n2)cc1
",3.9418,0.638546528388,2.557075778319509
"C#CCOc1ccc(F)cc1NCc1noc(-c2ccc(OC)cc2)n1
",3.5084,0.6408371585670001,2.3653168740790456
"Cc1nc(C)c(C[NH2+][C@@H]2c3ccccc3C[C@H]2C)s1
",2.75684,0.910270925448,4.116219398777384
"CC/C(=N/NC(=O)Cn1ccc2ccccc21)c1ccc(O)cc1
",3.2774,0.549868944111,2.251658222050219
"Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1F
",3.11662,0.912685326927,2.49654537717182
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1
",2.5301,0.8495213416590001,4.022607109680457
"Cc1ccn2/c(=N/C(=O)COc3ccccc3C)[nH]nc2c1
",1.78554,0.806337732698,2.8019475330109334
"CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N([C@H](C)C(C)C)C2=O)cc1
",5.51084,0.531621536749,3.3814489365484217
"C[C@@H](Cc1cccs1)N(C)C(=O)CCc1ncc(-c2ccccc2)o1
",4.4253,0.603566280587,2.801836999403694
"COc1cccc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c1
",2.5068200000000003,0.663712804121,2.5187292339796934
"Cc1cc(C(=O)N2CCC[C@@H]2C(C)C)sc1/C=C/C(=O)[O-]
",2.08022,0.803637747086,3.6486074200964667
"CCN(c1nc2ccc(F)cn2n1)[C@@H]1CC[NH2+]C1
",0.0304,0.859474219977,4.525885064958612
"O=C(Cc1ccc(F)cc1F)N(C1CC1)[C@H]1CCc2ccccc21
",4.1858,0.792219809596,2.731396508393539
"Cc1cccnc1CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
",4.7248199999999985,0.5662347988090001,2.8350786143290723
"C[C@@H](NC(=O)[C@@H]1SCCc2sccc21)C(=O)NCc1ccccc1
",2.8996,0.854824461707,3.2308214309262717
"Cc1cccc(C(=O)Nc2ccccc2SC(F)F)c1C
",4.87044,0.7810090786409999,1.9662627185754056
"O=C([O-])c1ccc2c(=O)[nH][nH]c(=O)c2c1
",-1.4201,0.629912684508,2.9488089161772764
"CCOC(=O)N1CCC(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)CC1
",1.7399,0.773525006588,2.5682321940890365
"Cc1ccc(NC(=O)NC[C@H](c2cccn2C)[NH+]2CCCC2)cc1C
",2.18344,0.769453347899,3.8980498650591646
"CCS(=O)(=O)CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
",0.4568,0.815539879434,3.5720604173727644
"CS(=O)(=O)c1ccccc1NC[C@H]1CN2CCCC[C@@H]2CO1
",1.7553,0.921170338719,3.118146193392003
"O=C(CN1C(=O)CNC1=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",-0.9256,0.6182874097469999,3.971901761197003
"CSc1ccc(NC(=O)C(=O)N(C)CC2CCC(C)CC2)cn1
",3.0267,0.671078110013,2.5743229460507564
"O=C(N/N=C1/C=C(c2ccccc2)[C@](O)(c2ccccc2)C1)c1cccc(Cl)c1
",4.8009,0.5884667877950001,2.918716893539484
"CC1(C)CC(=O)N(C[C@@H](O)COc2ccc3ccccc3c2)C1=O
",2.3646,0.8569768011550001,2.67566859591971
"C[C@H]1CCC[NH+](CCNC(=O)N[C@@H]2C[C@@H]2C)C1
",0.0088,0.654910955714,5.03368429651858
"CNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
",2.9102,0.908036679574,2.2253765241363777
"C[C@@H]1CN(C(=O)CNC(=O)c2cc3ccccn3n2)C[C@@H](C)O1
",0.6999,0.920054100616,3.245789320928869
"COC(=O)c1ccc(F)c(N[C@H]2CSCCC2(C)C)c1
",3.5559,0.845131374084,3.146116488688418
"Cc1cc(C(C)(C)C)cc(C)c1C[n+]1cc(Cl)n(C)c1
",3.92864,0.716615224222,3.1452359695568948
"O=S1(=O)CCC(N[C@@H]2CC[NH2+]C2)CC1
",-1.5111,0.628492829191,4.487161348919188
"CC(C)(C)CCSc1nnnn1-c1ccccc1
",3.1906,0.782020659737,2.160130358118611
"CNc1nc(Cc2ccc(OC)nc2)ns1
",1.5742,0.880738723234,2.569500649261377
"CSC[C@@H](C)NC(=O)N(C)C[C@H](C)c1ccccc1
",3.1830000000000003,0.85513433626,3.0821656512428666
"COC(=O)C1CC[NH+]([C@H](c2cccc(OC)c2)c2sc3nc(C)nn3c2[O-])CC1
",0.7387199999999999,0.627419749778,4.325278311389928
"COc1ccc([N+](=O)[O-])cc1COC(=O)C1=NC=C(Br)C1
",2.7276,0.457875494629,2.7870937530581643
"COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(-c3nccs3)cc2)CC1=O
",3.8103,0.693599427837,2.562585829257236
"CCOC(=O)N1CCC([NH2+][C@H](c2ccc(Cl)cc2)C2CC2)CC1
",2.9754,0.8886401198980001,3.5598023705204125
"COCCC[NH+](C)Cc1ccc(-c2ccccc2)o1
",1.9978,0.7748135857100001,3.5343892172410776
"CC[C@H](C)Oc1ccc(-c2ccccc2)cc1C=O
",4.3434,0.710598075442,2.348464834956696
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)Nc1ccc(N(C)C)c(Cl)c1
",4.11494,0.8313079665690001,3.0415415980659013
"O=C(C[NH2+][C@H](C1CCCC1)C(F)(F)F)Nc1cccc2nsnc12
",2.3143,0.8618866490610001,3.8410109880315484
"Cc1ccccc1Cn1cc(SCC(N)=O)c2ccccc21
",3.57542,0.714389552211,2.0656486319120333
"CC/[NH+]=C(/NCC(=O)NC1CC1)N1CCN(c2ccc(F)cc2)CC1
",-0.7276,0.506852329768,2.870528159253567
"Cc1ccc(N2C(=O)S/C(=C/c3cccc(O[C@H](C)C(=O)[O-])c3)C2=O)c(C)c1
",3.06154,0.713728814816,3.0724454807168864
"C[C@H]1CC[C@@H](C)C[NH+]1CC(=O)N1CCO[C@H]2CCCC[C@@H]21
",0.8597,0.8325285079639999,4.867210736347984
"Cc1cc(-c2csc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)on1
",1.87992,0.595241297877,2.512825038761098
"COc1ccc2nc(N(C[C@H]3CCCO3)C(=O)/C=C/c3cccs3)sc2c1
",4.5918,0.542894532859,2.9932282537895123
"NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCCO
",-1.9642,0.540119484174,3.1766860099542185
"C[C@H]1C[C@H](C)CN(C(=O)Cn2cnc3ccccc32)C1
",2.5408,0.840073018355,2.8372553464607684
"CCOc1ccccc1NC(=O)CN1C[C@H](C)Oc2ccc(Cl)cc21
",3.9647,0.84607722545,2.5602481315813748
"CC(C)C[C@](C)(O)CNC(=O)c1nc(C(C)(C)C)n[nH]1
",1.6291,0.771769540716,3.3948327716362403
"COc1cc(F)cc(CNC(=O)NCc2ccc(C[NH+](C)C)cc2)c1
",1.4782,0.71829335602,2.766017390022796
"Clc1cccc(-c2nc(N[C@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)c1
",2.9967,0.73682450359,3.5358612317116904
"COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC(C)CC3)n2)c1
",3.64702,0.548628528943,3.2040130094962214
"CC[C@@H]1CC[C@](O)(c2cc(Br)ccc2F)C1
",3.9859,0.841284969658,3.1894415413238093
"COc1cccc2cc(C(=O)Nc3ccccc3)/c(=[NH+]/NS(=O)(=O)c3ccc(C)cc3)oc12
",1.87692,0.379846223343,2.7929980012082662
"CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(SC(F)F)cc2)C1
",3.3401,0.613104421166,3.293266317970289
"C=CC[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",0.4153,0.70120597285,4.61743387032661
"CC[NH2+][C@H](C)c1ccnc(N(C)c2ccccc2)c1
",2.4938,0.8902959106799999,3.595028937520799
"COc1ccc(C2=CC(=O)C[C@@H](c3ccc(OC)cc3)C2)cc1
",4.2339,0.813462448056,2.4552407459910945
"CC[C@@H](CC(=O)Nc1ccnc2ccnn12)c1ccc(C)cc1
",3.5601199999999995,0.764864153595,2.8412903963407463
"CC(CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)(c1ccccc1)c1ccccc1
",3.3746,0.612393570782,2.182731588187892
"O=C(c1n[nH]nc1Nc1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1
",1.9782,0.7211111160870001,3.232797042655937
"N#C[C@@H](C(=O)CCCn1ccnn1)c1nc(-c2ccccc2)cs1
",3.05828,0.6536238839,3.0726255452390485
"O=S(=O)(CCC1CC1)NC[C@@H]1COc2ccccc2O1
",1.5459,0.872958161085,2.81847554647274
"C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)CO
",-1.2117,0.426587718268,3.955930143279263
"COC(=O)c1ccc2c(=O)n(-c3ccc4c(c3)OCO4)c(N3CC[NH+](Cc4ccccc4)CC3)nc2c1
",1.8061,0.422238290546,3.2661892523120053
"CNc1cc[nH+]c(CN2C(=O)C(C)(C)S2(=O)=O)c1
",-0.006999999999999999,0.8617843189769999,4.440957733684222
"OCc1[nH+]ccn1CCSc1ccccc1
",1.5868,0.8064515382780001,3.508082681567645
"CCOc1ccc(C2=CCN(C(=O)NCCC(=O)N3CCCC3)CC2)cc1
",2.8965,0.8295084744329999,2.245628920417904
"COc1ccccc1CNC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1
",2.4874,0.8318462195399999,2.1310945622287316
"Cc1ccc([C@H](C)NC(=O)NCC(=O)Nc2cccnc2)cc1F
",2.52802,0.786360878943,2.463698446665978
"COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1
",4.64522,0.445875914294,2.365830733487037
"CNC(=O)c1[nH]c2ccccc2c1N1CCCC1=O
",1.6543,0.866009761086,2.3494104819860557
"O=C([O-])/C=C\c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)c1
",-0.6804,0.67610622293,3.01633019545266
"O=C(NC[C@H](O)c1ccco1)NC1CCN(C(=O)C2CCCCC2)CC1
",2.1835,0.74953964549,2.7891817911522505
"C/C(=N/NC(=O)c1ccc(Cl)cc1Cl)c1ccc(O)cc1
",3.853,0.6444414099100001,1.9352735939069718
"CC[C@H]1CCCC[NH+]1[C@@H]1CC(=O)N(c2nc(CC(=O)[O-])cs2)C1=O
",-1.0852,0.716348571285,5.162349163968805
"Cc1cc(C(=O)NCCc2ccc(NC(=O)OC(C)(C)C)cc2)nn1C
",3.04802,0.850342960133,2.126548232692264
"Cc1cc(=O)c(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)nn1-c1cccc(Cl)c1
",0.98972,0.8489030259829999,3.864776226767809
"CCCOc1cccc([C@@H]2NC(=O)NC2=N)c1
",1.80657,0.746698384753,3.052062921990685
"Cc1[nH]c2ccccc2c1C(=O)N1CCC(O)CC1
",2.07322,0.825995097686,2.0527412512168257
"CCOC(=O)C1=C2Sc3ccccc3N2C(=O)N[C@@]1(c1ccccc1)C(F)(F)F
",4.5544,0.7077613434610001,3.309827821500413
"CSC[C@@H](C)C(=O)Nc1nc(-c2c(F)cccc2F)cs1
",4.0259,0.868661760239,2.8629620759669123
"COc1ccccc1N(C)C(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",3.9271,0.7643458742470001,1.937553951108768
"C[C@H](CCc1cccc(F)c1)C(=O)N1CCC(CS(N)(=O)=O)CC1
",1.9215,0.850487733847,2.8172463644198675
"CCCCNC(=O)[C@H]1CCCN(C(=O)C(C)(C)CC(C)C)C1
",3.2136,0.7228741530320001,2.787831121717589
"C[C@H]1C[C@@H](N(C)C(=O)c2cn(C)nc2C(C)(C)C)CC[NH+]1C
",0.8552,0.8940896131880001,4.7440788358955
"CCn1c(NC(=O)c2ccccc2Cl)c(-c2ccccc2)c(=O)c2ccccc21
",5.5941,0.471031602197,2.058123494273774
"O=C(NCc1cn(-c2ccccc2)nn1)N[C@@H]1C=CCCC1
",2.1752,0.852340220059,3.026717315680079
"Cc1ccn(-c2c(C)nc3ccccc3c2CO)n1
",2.52964,0.761948622901,2.5152745845501574
"CN(C)c1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1
",4.1403,0.731578485236,3.834440927823026
"C[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1
",3.7703,0.546380589633,4.717053024585956
"CCOC(=O)CN(CC)Cc1c[nH]nc1C
",1.10312,0.746235230044,2.8661988249986816
"Cc1nnc(CCC[NH+]2CCC[C@@H]2CC(C)C)o1
",1.40402,0.840834286884,4.786365217594705
"Cc1nc(C)n(CCCn2cc(-c3ccc(CO)o3)nn2)n1
",1.32904,0.746013375892,2.846703576966977
"CC(C)[C@@](C)(O)CNC(=O)[C@@]1(C)CCCc2ccccc21
",2.8038,0.889516759572,3.57052244275656
"CC1CC[NH+](C[C@H]2CCCN(C3CCSCC3)C2)CC1
",1.9088,0.856049907257,4.360108044928788
"Cc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1
",4.63922,0.7143568710510001,2.0119934610731485
"CN(C)c1ccc2nc([C@]3(N)CCOC3)[nH]c2n1
",0.5982,0.827179783519,3.7465746055085583
"Nc1cc2c(cc1Nc1cc(Cl)ccc1F)OCCO2
",3.5761,0.811023805582,2.1853174148246346
"CNC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
",2.0851,0.850211415945,1.6093455422046024
"Cc1nn(C)c(N[C@@H]2C=C[C@H](C(=O)[O-])C2)c1C#N
",-0.2933,0.763914969426,4.363525232369847
"Cc1nc(CC(=O)N[C@H](C)c2nnc(SCc3ccccc3C)n2C)cs1
",3.6006400000000003,0.597140180038,2.82538976150232
"Cc1noc(C)c1C[NH2+][C@H](C)c1ccc(Br)s1
",2.94004,0.933681358177,4.0392305365569685
"NC(=O)Cn1cc[nH+]c1C1CCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1
",-0.4956,0.79596689434,3.871560800635917
"CC(C)OCCC(=O)Nc1ccc([N-]S(C)(=O)=O)c(Cl)c1
",3.0584,0.820679653204,3.1373562577948064
"O=C(NCC(=O)N1CCc2cc(F)ccc2C1)c1cc(-c2ccccc2)on1
",2.7954,0.751727410643,2.2293921600472792
"CCc1ccsc1-c1nnnn1C[C@H](CC(C)C)C(=O)[O-]
",1.3762,0.779510005519,3.736317778884685
"CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)NC2=S)cc1
",4.1382,0.627489486274,2.301600643309815
"O=C1CCC[C@H]([C@@H]2CCOC3(CCCCC3)C2)C1
",3.8752,0.68298765566,3.9529371863199216
"CC(C)c1cnc(CS(=O)(=O)Cc2ncoc2C(C)C)o1
",3.0244,0.8057060880500001,3.3408946325779185
"COc1cccc(-c2cccnc2C(=O)[O-])c1F
",1.2598,0.827054898901,2.499907425991914
"COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccco2)ccc1OC(F)F
",2.81412,0.5991275529519999,3.701383566130508
"C[C@H](CC#N)N(C)Cc1ccc(C(F)(F)F)cc1
",3.4393800000000003,0.8074676207629999,2.6613877276805042
"CC(C)(C)n1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cn1
",4.1615,0.782958602625,2.9324971023289383
"CC1(C)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(C)(C)O1
",1.0749,0.794643475942,4.7188436392259065
"COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)NCc3ccc(C)o3)c3ccccc3C(=O)N1CC2
",3.75842,0.6266600798449999,3.235655090394575
"CCC[C@@H]([NH2+]C)c1ccn(CC(N)=O)c1
",0.0078,0.7016720841390001,4.358952887659485
"Cn1nccc1C1CC[NH+]([C@H]2CCOC2=O)CC1
",-0.5021,0.74828681129,4.697955479159795
"O=C(CN1CCN(C(=O)Cc2ccccc2F)CC1)Nc1nccs1
",1.6076,0.885321849386,2.074007005407412
"O=C(Nc1ccc(COc2ccccc2)cc1)[C@@H]1CCCS1
",4.0997,0.8690457134980001,2.377109031656412
"C[C@@]1(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)CCS(=O)(=O)C1
",0.1726,0.861212120678,3.1052114202595504
"CCc1cccc(CC)c1NC(=O)[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O
",4.46178,0.7591185561239999,3.1068997232098163
"O=C(COc1ccc(F)cc1)Nc1sc2c(c1C(=O)NC1CC1)CCC2
",3.2856,0.8015092804539999,2.0987039177380886
"CCc1cc(N2CCCC[C@@H]2CNC(N)=O)n2ncnc2n1
",0.7139,0.881044630626,3.2630352193149066
"O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
",4.4744,0.61008081347,1.9757550118296423
"CC[C@H](CSC)[NH+](C)Cc1cccc(Cl)n1
",1.8913,0.791314141812,4.64932965321192
"CC(C)C[C@@H](C)[NH+](C)CCC(=O)Nc1ccccc1C#N
",1.83618,0.809488220917,3.8397524022707294
"Cc1ccc(C2=CC(=O)N(CC(=O)NCc3ccccc3)c3ccccc3N2)cc1C
",4.41944,0.625405917064,2.3466575497562427
"O=C1/C(=C/c2cccnc2)CCOc2ccc(F)cc21
",3.2695,0.7333867929539999,2.3218091640917042
"C[C@H](NC(=O)N1CCc2ccccc21)c1nc(Cc2ccccc2)no1
",3.4937,0.7658059676260001,2.6886511838647986
"CSc1cccc(CN(C(=O)[C@H]2C[NH2+]CCO2)C(C)C)c1
",1.1077,0.839749295728,3.8740809807909034
"C[C@H](NC(=O)c1ccnc(OC2CCC2)c1)C(C)(C)C
",3.1773,0.905369160039,2.8017624560543872
"Cc1noc(C)c1CC(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1
",0.6874399999999999,0.837389870969,3.3677759459764403
"CC(C)N(Cc1cccc(N)c1)C(=O)N1CCC[C@@H](C)C1
",3.3311,0.851948308581,2.678242447319698
"O=C([O-])CSc1ccc(Br)cn1
",0.6861,0.7500626235850001,2.971123379589656
"C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccccc1Br
",3.589,0.8078649683370001,2.513142217959148
"CC(C)CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",3.3545,0.879183955918,2.2921344304316555
"C[C@@H]1CN(CCOC(C)(C)C)CC(C)(C)O1
",2.3008,0.7422132291179999,3.128208689124833
"C#Cc1cc(F)c(NC(=O)NC[C@H](C)Nc2ccccc2)c(F)c1
",3.5682,0.716862410554,2.8630649219817084
"CC1(C)CCC([NH+]2CCCC[C@H]2[C@H]2CNC(=O)C2)CC1
",1.5287,0.796957634075,5.052742180145135
"CCC[C@H](O)CC[C@H](O)CC
",1.6985,0.6254995670579999,3.08987751126716
"CCSc1nc2sc3c(c2c2nncn12)CCN(Cc1ccccc1)C3
",4.0093,0.38076755608,2.602265253699425
"C[C@H](CO)CSCc1cc(Br)ccc1F
",3.4498,0.8780000621430001,2.782912737565677
"Cc1ccc(C)c(Cn2nnc(C(=O)[O-])c2-c2cccc(Cl)c2)c1
",2.6271400000000003,0.729311269568,2.595937281601959
"NC1=[NH+]C[C@@H](c2cc(Cl)c3c(c2)OCO3)N1
",-0.8917,0.624409086271,4.210753887404815
"Cc1ccoc1C[NH+](C)[C@H]1CCN(Cc2ccccc2)[C@H](C)C1
",2.6558200000000003,0.912587997449,4.224325635092272
"O=C(Cn1nc(-c2ccccc2)ccc1=O)Oc1cccc2ccccc12
",3.6691,0.402300095192,2.003302398060025
"O=c1c([N+](=O)[O-])c(NC[C@@H](O)C[NH+]2CCc3ccccc3C2)nc2ccccn12
",0.0167,0.4111154587650001,4.234489717212769
"C=CCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2OC)nc2c(C)cccn2c1=O
",3.013,0.356722604723,2.6697599370241476
"COCCNC(=O)[C@H]1COC2(CCC(C)CC2)N1C(=O)c1ccc(C(F)(F)F)cc1
",3.2154,0.720535407464,3.520330962343359
"CC[C@H](C(=O)NC(C)(C)C)n1cccc(OC)c1=O
",1.7227,0.909374238369,2.8593655529054143
"Cc1ccc2c(c1)CCN2C(=O)Cc1csc(NC(=O)C(C)(C)C)n1
",3.5679199999999995,0.8911806278829999,2.3702866876816597
"Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccn2)c1C
",2.95834,0.8439750566249999,2.6269157460440926
"O=C(Nc1cc(-n2cccc2)ccc1F)c1ncoc1-c1ccco1
",4.1167,0.584877235242,2.575481794659256
"CCOCCn1c(-c2ccccn2)noc1=O
",0.9348,0.7316697994589999,2.422135655623915
"CCc1nc2n(n1)CCC[C@H]2NC(=O)CSCc1ccc(Cl)cc1
",3.3784,0.8366552401549999,3.0098288514980047
"O=C(NCc1cccc(CN2CCCC2=O)c1)[C@H](O)c1ccccc1
",2.1588,0.850788148221,2.469031230172924
"C[C@H](CNc1snc(Cl)c1C#N)Oc1ccc(F)cc1
",3.68668,0.8895953606679999,3.0760402948822243
"CCc1ccc([C@@H](C)C(=O)Nc2ccc(NC(=O)C3CC3)cc2)cc1
",4.3397,0.7897524635330001,2.2323885928102865
"CC1(C)CCCC[C@@H]1[NH+]1CCCN2CCCC[C@@H]2C1
",2.0983,0.7658953284100001,4.641725295153443
"Cc1ccc(NC(=O)CSCc2cc(=O)n3ccccc3n2)cc1C
",3.18324,0.7539949257170001,2.1933556782134787
"COC(=O)C[C@H]1Cn2ncnc2NC1=O
",-0.5905,0.6864960647120001,3.830554871041956
"COc1ccccc1/C=C/C[NH+]1CCNC(=O)[C@@H]1CC(=O)N1CCCO1
",-0.3543,0.75357344354,4.507209688306269
"CN(Cc1ccccc1-c1ccccc1)C(=O)Cc1cccc(OCC#N)c1
",4.45708,0.5903682116510001,2.0699921600472777
"Cc1ccc(F)cc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
",3.95012,0.420318265043,3.016047470180647
"CCOc1ccc(NC(=O)C(=O)NCCc2cccc(F)c2)c(C)c1
",2.83022,0.786611451653,1.8973650823304895
"CCn1nnc2cc(C(=O)Oc3ccc(-n4cnnn4)cc3)ccc21
",1.6461,0.416110695793,2.329190962204041
"CSCC[C@H]1NC(=S)N(C2CC[NH+](C)CC2)C1=O
",-0.4981,0.711202615141,4.675916343065119
"O[C@H](Cn1nnc2cc(Cl)c(Cl)cc21)c1ccccc1
",3.4717,0.788255499694,2.6603548986994614
"CC[C@H](C#N)OC(=O)/C=C/c1c(F)cccc1F
",2.82338,0.6062427078679999,3.061139846989766
"CCc1nc2ccccc2n1C[C@H](O)C[NH+]1CCCC1
",0.6383,0.8553714988590001,4.0051109087511145
"Cn1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)c1
",-1.002,0.7454394140680001,4.3419054521500655
"CCCNC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(OC)cc3)=C2C)CC1
",2.4063,0.812904434663,2.439577958863847
"COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC(N)=O
",3.4838,0.756467092468,2.0018791757473995
"C[C@H](C(=O)Nc1ccc(I)cc1)[C@H]1Sc2ccccc2NC1=O
",3.9788,0.6886359326070001,3.138526362348987
"CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(C(=O)[C@H]3C=c4ccccc4=[NH+]3)C2)c1
",-0.6148,0.660138550262,3.7185294015271335
"C#CCN/C(NC[C@](C)(O)c1cnn(C)c1)=[NH+]/CC
",-2.1035,0.296293317291,4.5533662156273085
"CN1c2ccsc2/C(=N/Nc2ccc(F)cc2)CS1(=O)=O
",2.483,0.862249511813,2.97422249918054
"C=CCN1CCN(C(=O)c2csc(-c3cccc(OC)c3)n2)CC1
",2.7625,0.778989483612,2.1777297939565727
"Cc1cc(N2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)c2ccccc2[nH+]1
",2.60942,0.701314863091,4.088123278214467
"N#Cc1cccc(NC(=O)c2cccc(Br)c2)c1
",3.5730800000000005,0.899033369911,1.676207281195536
"Cc1cncc(NC(=O)Cc2ccc(Cl)nc2)c1
",2.6196200000000003,0.861773664813,2.1129529825530007
"Cc1c(F)cccc1NC(=O)NCc1nnc(C)n1C
",1.89274,0.905167121362,2.1876265646222084
"C[C@H]([NH2+]Cc1cn(CCC#N)nc1-c1ccccc1)[C@@H]1CN(C)CCO1
",1.2462799999999998,0.821858729696,4.0952736883062695
"CC[NH+]1CC[C@@H](N(C)C(=O)c2cccc3ncccc23)[C@H](C)C1
",1.62,0.943163290867,4.237170056824386
"Cc1ccccc1N1CCN(C(=O)c2cccc3ccccc23)CC1
",4.11062,0.679172497353,1.7303068736898126
"CCc1nc2cc(NC(C)=O)cc(C(=O)N3CCC[C@H](c4ccccc4C)C3)c2n1Cc1cccnc1
",5.32862,0.378833338444,3.0419004509526992
"CCC[NH2+][C@H](c1cc(F)cc(F)c1)[C@]1(C)CCCO1
",2.5484,0.872277882914,4.441958489246663
"CNS(=O)(=O)c1cc(-c2ccc(Nc3ccc(F)cc3F)nn2)ccc1C
",3.38192,0.6842194332729999,2.319824423376483
"CONC(=O)c1ccccc1C(=O)c1ccccc1
",2.2088,0.67470085486,1.7643797127552876
"Cn1nncc1C[NH+]1CCC(C(=O)Nc2ccc(Br)cc2)CC1
",1.0112,0.8454487678460001,3.580209703043764
"Cc1cccc(OCCBr)c1
",2.76872,0.7001199731669999,1.7769839591260137
"CCc1nn(C)cc1C(=O)N[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
",3.1731,0.91266882886,3.5768287096393077
"C[NH+]1CC[C@H](CNC(=O)c2cccc(Oc3ccccc3)c2)C1
",1.7433,0.889910451027,3.5275010051115068
"COc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)C[C@@H]2NC(=O)NC2=O)cc1
",1.4315,0.603412319159,2.9946045612511303
"O=C(NC[C@H]1CCC[C@H](O)C1)C(=O)Nc1cccc(SC(F)F)c1
",2.6071,0.5568640172179999,3.1111056319945103
"C[C@@H](Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",2.7037,0.747701739119,3.191619359061197
"CC[NH+]1CCC(CC(=O)N[C@H](c2cccnc2)c2ccc(C)c(C)c2)CC1
",2.60894,0.823137788044,3.730216844945193
"COc1ccc(C(=O)NCCCC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1
",1.4345,0.7795385833319999,2.7340417973217197
"N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2C(=O)c2cccs2)c1
",3.65608,0.388063344754,2.525492899027069
"C[NH+](Cc1ccc(C(N)=[NH2+])cc1F)C1CC1
",-1.5328,0.445783715677,4.7524837466254715
"COc1ccc(C[NH+](C)[C@H](C(N)=O)c2ccc(F)cc2)cc1
",1.0756,0.8499466669429999,3.5962572004177646
"O=C1[C@H]2CCCC[C@@H]2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
",2.5947,0.774072492149,2.886469127326944
"CC1(C)[C@]2(C(=O)Nc3ccc(I)cc3)CC[C@@]1(C)/C(=N/O)C2
",4.2763,0.4152906945130001,4.232846831795054
"CC[C@@H](C)[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)[O-]
",0.1827,0.8326954902279999,3.566543539554498
"CCOc1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1
",3.1978,0.583623469215,2.2961698574485543
"COc1cc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc(OC)c1OC
",2.3915,0.516807365438,2.2631119677395866
"CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)CC)cc2)sc2cc([N+](=O)[O-])ccc21
",3.1656,0.459135433427,2.4348407114958306
"O=C(CCCc1nc2ccccc2s1)NCCc1ccccc1
",3.9779,0.689293171641,1.8430350218426133
"CCCCn1c(=O)c2sccc2n2c(CCC(=O)NC3CC3)nnc12
",2.117,0.7032126826199999,2.5896891560032955
"O=S(=O)(c1ccccc1Br)N1CCN(c2nc3ccccc3s2)CC1
",3.5697,0.612420023549,2.0860050823304874
"O=C(CCc1cn[nH]c1)N[C@H]1CCC[NH+](CCc2ccccc2)C1
",0.7485,0.714510804584,4.071649882572606
"Nc1cc[nH+]c(Cn2ncc3ccccc3c2=O)c1
",0.8411,0.746650541485,3.3018833491189223
"COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H]1CCC[C@H](C)C1
",1.6511,0.8859828192679999,2.7405574021832138
"CC1=C(C#N)[C@@](NC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C([O-])=N1
",1.19568,0.651896948494,3.575129132270828
"CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2)cc1
",4.2003,0.800508539023,2.3394025145387563
"COCC[NH2+]Cc1cn([C@H]2CCO[C@@]3(CCOC3)C2)nn1
",-0.5015,0.744803421931,5.175944607315726
"Fc1cc(Br)ccc1NCc1cccnc1Cl
",4.2487,0.8220093779459999,2.080517543379017
"Cc1nc(C[NH+]2CCCN(C(=O)CC[C@@H]3CCCO3)CC2)cs1
",1.0279200000000002,0.8842843942190001,4.290612141736076
"COc1ccccc1C(=O)NCC(=O)NCc1ccc(NC(C)=O)cc1
",1.6998,0.709822692324,1.7329030405700865
"O=C1CC[C@@H](COC(=O)/C=C/c2ccco2)N1
",1.1146,0.634908654011,3.0694283654757704
"C[NH2+]C[C@H](CCOC(C)C)c1cccc(C)c1
",2.08692,0.773724970281,3.5894426478499297
"CCc1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1C(=O)[O-]
",1.8689,0.8186268983949999,2.9571712380619743
"CCn1cc(NC(=O)C[NH+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c(C)n1
",1.56382,0.611802984315,4.196317316154845
"CC(C)N(C)c1ccc(NC(=O)NCc2cn3ccsc3n2)cc1F
",3.7012,0.708098339272,2.6172760713414793
"CC(=O)c1ccc(S(=O)(=O)NCc2ccsc2)cc1
",2.4292,0.861598866097,1.9529287693590616
"N#Cc1csc(C(=O)Nc2ccccc2NCC(F)(F)F)c1
",3.84628,0.8689840594339999,2.4716635841728856
"CC(C)C(=O)Nc1ccc(CNC(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1
",3.6537,0.738546191209,2.537231594691992
"C[C@H]1C[C@H]1NC(=O)CCCc1ccc(Cl)cc1
",3.1873,0.843203093421,2.506357877246177
"COCCCC(CO)(CO)c1ccc(C)cc1
",1.64402,0.716031963617,2.4461772201384293
"CCO[C@H]1CCC[NH+](Cc2cccnc2)C1
",0.6654,0.822994885957,4.466822749477356
"CCCNC(=O)Nc1ccc(-c2noc(-c3sccc3C)n2)cc1
",4.30502,0.694146840289,2.2066602287391817
"Cc1cccc2c1N(C(=O)c1cccc(CN3CCCC3=O)c1)CCC2
",3.71042,0.824519655625,2.2258528740790453
"Cc1ccc(C[C@@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)s1
",2.47402,0.855047744771,3.3912906730785046
"CC[C@](C)(NC(=O)Cc1ccc(F)cc1F)c1nccs1
",3.4054,0.900951941902,3.090652526895295
"COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)CC1
",3.7975,0.526683596698,2.6868662106317633
"Cc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1
",4.52712,0.763344401347,3.9036836026117148
"Cc1csc2nc(C[NH+]3C[C@@H](C)CC[C@@H]3C)cc(=O)n12
",1.2677200000000002,0.915649878506,4.786727157010374
"C/C(=C/CC[NH2+]C(C)C)C1C[C@@H](C)C[C@H](C)C1
",3.3669,0.547884788601,4.586250192054403
"Cc1ccccc1-c1cc(C(=O)NCC(C)(C)C[NH+](C)C)c2cnn(C(C)C)c2n1
",2.88812,0.626784518884,3.1548633385543257
"C[S@@](=O)c1ccc(C(=O)O[C@@H](c2ccccc2)c2ccncc2)cc1
",3.7654,0.6374566817189999,2.9227075888654053
"CC(C)[C@H]1CCC[C@H]([C@@H](C)O)CC1
",3.2197,0.643219998855,3.1355957819574334
"CCn1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c2nn(-c3ccccc3)c(=O)c-2c1
",3.2768,0.690916472517,3.2201105867379884
"COc1ccc(C(C)=O)c(OCC(=O)Nc2ccnn2C2CCCC2)c1
",3.2269,0.7574765048630001,2.2512211734553453
"CNC(=O)Cn1nc(C)c2cnn(-c3ccccc3)c2c1=O
",0.63662,0.782839505004,2.2479814217028866
"CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cccc(OC)c2)c1=O
",2.2772,0.602778285454,2.4254657665394603
"C/C(=C\C(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1
",0.5094,0.781799854362,2.770283228508577
"CC(C)Oc1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl
",3.5047,0.887407995202,2.0765521084958305
"C[C@H]1CCC[C@@H]1[NH2+]CCc1nc(C(F)(F)F)cs1
",2.4564,0.9006625142389999,4.486810086372986
"O=C(OCc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccco1
",3.8048,0.391273765268,2.2129020107360717
"O=C(Nc1ccccn1)c1ccc2c(c1)S(=O)(=O)N(C1CCCCC1)C2=O
",2.8111,0.870618690544,2.4637773104893697
"COc1ncccc1C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",-0.1091,0.861362268602,3.432265316014938
"C[C@H](c1ccc(Br)s1)[NH+]1CCC(CC(=O)[O-])CC1
",1.0065,0.906911955861,4.895427727680505
"CCCCCC(C)(C)CNC(=O)[C@@H]1CC[C@H]([NH3+])[C@H](C)C1
",2.7558,0.689764501035,4.010088603896822
"CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC1=S
",3.7653,0.497861824,2.379351335617505
"COc1ccc(OC)c([C@@H](O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1
",2.3343,0.824111033962,2.4876664091555374
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)nc(C)n1
",4.03094,0.582964087424,3.194480541065685
"CC(C)(C)Oc1cc(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])ccn1
",1.5403,0.662215385595,3.408413131015669
"CCCc1nc(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)n[nH]1
",3.3362,0.8993425997460001,2.5709911005382704
"O=C1NN=C(c2ccccc2)C[C@@H]1Nc1ccc(Cl)cc1Cl
",3.6981,0.874357780165,2.845709944589633
"CC[C@H]([NH3+])C(=O)NCc1c(C)noc1C
",-0.07186000000000001,0.7545246286149999,3.6014254204925056
"C[C@@H](C1CC1)N(C)C(=O)NCC1CC[NH+](CC(=O)NC(C)(C)C)CC1
",0.6359,0.66792633181,4.2297536182326265
"O=C(C1CC[NH+](Cc2cnc3cnccn23)CC1)N(Cc1ccccc1)C1CC1
",1.7154,0.7027522956800001,3.5012743332859313
"Cc1cc(CC(=O)Nc2nc(C)c(SCC#N)s2)no1
",2.54482,0.8517977130940001,2.7715218393474803
"Cc1cc(C)cc(C[NH+](C)C2CCC([NH3+])CC2)c1
",0.87124,0.807924137203,4.72433080460358
"COCc1cccc([N-]S(=O)(=O)/C=C/c2ccc(Br)cc2)c1
",4.6014,0.7023747572600001,3.1312700073108264
"COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1F
",3.2971,0.8870546827670001,1.8067710494944509
"COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)s2)c1
",4.3602,0.581401184746,2.7169926668640727
"O=C(NCCO)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",1.2102,0.787665215967,2.4759648349566965
"C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)c1
",4.6988400000000015,0.491899158261,3.3441382327841014
"O=C(NCCC[NH+]1CCCCC1)N1CCC[C@@H]1c1ccc2c(c1)OCO2
",1.7207,0.792574314401,3.8467091837596423
"Cc1ccc(C)c(NC(=O)Cc2csc(NC(=O)OCC(C)C)n2)c1
",4.14564,0.7788197430760001,2.1656144468789837
"CS(=O)(=O)c1cccc(C(=O)NCc2nc3ccc(F)cc3[nH]2)c1
",2.0355,0.7589188535889999,2.0849687396961034
"CC[NH2+]C[C@@H](c1cc(Cl)ccc1OC)[C@@H](C)CC
",3.0616,0.800182088547,3.8918206797795785
"COCC[NH2+]Cc1nc([C@H]2CSCCO2)no1
",-0.4161,0.726922290562,4.674967498913762
"C=C(C)C[NH+](CC)Cc1cc(=O)oc2cc(OC)ccc12
",1.7825,0.6554637915339999,3.8488512006353472
"COc1ccccc1[C@H](CC(C)C)NCc1[nH]cc[nH+]1
",2.7144,0.8115237326420001,3.796487692221727
"C[C@@H](CNC(=O)C1=Cc2ccccc2OC1)C[NH+]1CCCC1
",0.8934,0.861157451463,4.120741572336883
"COCCO/C([O-])=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2
",3.614,0.450260960876,3.8532668818562823
"O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccccc1Cn1cncn1
",2.5353,0.751091418976,2.2668087271739505
"O=C(C[NH+]1CCC[C@@H]1c1cccc(F)c1)N1CCNC1=O
",0.0973,0.852239432861,4.370221511582471
"CCOc1c(Br)cc(C(=O)N2CCN(c3cnccn3)CC2)cc1OC
",2.6088,0.737596562279,2.2293648324990034
"CCc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
",3.8557,0.897720561026,3.0299397188931927
"Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12
",0.20002,0.735390347184,2.6732569461960374
"COC(=O)[C@H](C)NC(=O)c1cc(C(C)=O)c[nH]1
",0.5086,0.602353546118,2.696240421990684
"COc1ccc(-c2nnc([C@H](C)OC(=O)c3cnc(C)cn3)o2)cc1
",2.76162,0.6499658996369999,2.77256232443078
"CC[C@H](C)NC(=O)Cn1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21
",2.8596,0.706244747116,2.613069656541061
"Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
",4.13392,0.689377095031,2.0282263282413204
"CC(C)[NH2+][C@@H](c1ccc(Br)cc1)C1CC1
",2.872,0.858554454903,3.687671086533782
"CCNc1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)s1
",4.5255,0.6143347415479999,2.386618269530329
"C[NH+]1CCC[C@@H](C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)C1
",0.1481,0.8272757052699999,4.808671903931528
"CS(=O)(=O)N1CCCc2cc(C(=O)NC[C@H]3CCCO3)ccc21
",1.3076,0.908109416891,2.6692965717038426
"C[C@H](Oc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1)C(=O)[O-]
",0.2787,0.37651170781,3.3233952743474795
"CCOC(=O)c1nnsc1NC(=O)c1ccc(C)cc1C
",2.58394,0.875852507806,2.215228501068774
"CC1CC(NC(=O)c2cccc(CN3CCCC3=O)c2)C1
",2.3373,0.924370157571,2.06060398549084
"Cc1cc(NC(=O)c2cccc(-c3ccoc3)c2)ccc1C(=O)N(C)C
",4.20912,0.737641233067,2.116820848789267
"NC(=O)C1(CNC(=O)[C@H]2CCCc3ccccc32)CCOCC1
",1.5048,0.891607327415,3.0228113753617247
"CC(C)COc1ncc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1Cl
",2.9535,0.857825757028,4.3138858769687705
"Cc1ccc2nc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)sc2c1
",5.00454,0.519180422157,2.1275899884241594
"COc1cc(CO)cc(Br)c1OCCC(C)(C)O
",2.4898,0.8448565274400001,2.2998692721457608
"CCCn1ncc2c1NC(=O)C[C@H]2c1cc2cc(C)ccc2[nH]c1=O
",2.91712,0.7649669558490001,3.289133071993076
"CCCCO[C@H]1CCc2ccccc2[C@H]1[NH3+]
",2.1011,0.7782718997120001,3.5223561658297364
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.30532,0.536846679439,2.768769923445639
"C[NH+](C)[C@@H](CNC(=O)c1cc2ccccc2o1)Cc1ccccc1
",1.9184,0.732274312624,3.2293445705615498
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)C1CCN(C(=O)c2ccoc2)CC1
",3.8529,0.811350982805,3.1738273182439007
"O=S(=O)(Cc1ccccc1Cl)NCC1(O)CCOCC1
",1.3009,0.8672691846520001,2.4773281580288007
"Cc1ccc(OC(=O)Cn2c(=O)cnc3ccccc32)c(C)c1
",2.6189400000000003,0.5493616251829999,2.0690306605477997
"C[C@@H]([NH3+])C(C)(C)CN(C)CCC(F)(F)F
",1.5272,0.765473855735,3.902845337332423
"C[C@H]([NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1)C1CCCCC1
",1.4131,0.779464526867,5.4706277407370285
"CC[C@@H](NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1c(C)nn(C)c1C
",1.29594,0.708024477579,4.628995122443143
"CC[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",0.79432,0.8741942881550001,4.074604325260136
"C[C@@H]1CN(c2cc(CNC(=O)Cc3ccc[nH]3)cc[nH+]2)CCO1
",0.9128,0.8744219491299999,3.9836798128943394
"O=C(Nc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1Cl
",3.2292,0.68140116861,1.9196310494944484
"CC1CCC(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)CC1
",4.1214,0.817700331689,2.4215923350777415
"CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1nccs1
",3.318,0.745103547272,2.4418085243665644
"CCOC(=O)[C@@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)C1
",2.0761,0.46089680944,2.661460189448942
"COCc1nc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1
",2.1045,0.854440069678,2.9959944181805582
"COc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1S(=O)(=O)N(C)Cc1ccccc1
",2.495,0.657873294059,2.836249766823327
"O=C(N[C@H]1C=CCCC1)N1CCN(C(=O)c2ccncc2)CC1
",1.6577,0.8513976246510001,2.90307843516759
"CC(=O)N1CCN(Cc2cc(N[C@@H](C)c3ccc(C)cc3)cc[nH+]2)CC1
",2.64632,0.8958250676989999,3.4304778826283417
"CCn1cnc(S(=O)(=O)N2CCC(C(=O)OC)CC2)c1
",0.4767,0.770911894089,2.484722228957871
"Cc1cnn([C@H]2CCCN(C(=O)c3cc(-c4cccs4)n[nH]3)C2)c1
",3.12042,0.785391297226,3.0978215891950915
"NC(=O)[C@@H]1CN(C(=O)Nc2cc(-c3ccccc3)ns2)CCO1
",1.5281,0.8987677354989999,3.011545641095989
"C[C@@H](C(=O)[O-])[C@@H](C)[S@@](=O)c1ccc2ccccc2c1
",1.7219,0.860029854199,3.754695026191636
"O=C(Nc1nnc(Cc2ccccc2)s1)c1cncn1-c1ccccc1
",3.5669,0.575463574112,2.211943974978146
"O=C(Cc1ccccn1)c1ccc(Cl)cc1
",3.1604,0.7492919410590001,1.6645160338767582
"C[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1cccs1
",2.2453,0.707349628096,3.5762970789227553
"COc1cccc([C@H](CO)NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)c1
",2.06354,0.7278566275210001,3.1927713245109506
"C=CCc1cccc(/C=N/NC(=O)c2ccn(C)n2)c1O
",1.6181,0.501510873065,2.6132626556342546
"CCN(CC)C(=O)[C@@H](SCc1ccon1)c1ccccc1
",3.5175,0.766953883439,3.003708229813067
"CN(CC(C)(C)O)S(=O)(=O)c1sccc1Br
",1.902,0.924012034079,2.871666674222628
"CCS(=O)(=O)c1ccc(NC(=O)COc2cccc(C)c2)cc1
",2.80612,0.876466892862,1.7627457825892172
"Cc1ccc(S(=O)(=O)[N-]c2c(-n3cnnc3)nn(C)c2C)cc1
",2.01174,0.7319227139710001,3.4507758306661405
"CC(C)C(=O)Nc1ccc(NC(=O)C(=O)NC2CC2)cc1
",1.4982,0.7410826215719999,1.8178395718491756
"O=C(CCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1
",2.5448,0.755184994192,2.0474027641007737
"CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@@H]2CC(=O)Nc1cc(Cl)ccc1OC
",4.9499,0.523273793808,3.101360620675602
"C[C@H](NC(=O)c1cccnc1N1CCCC1)[C@H](O)c1ccc(F)cc1
",2.6728,0.8725042493619999,2.8539246527874003
"COCC[NH2+]CCC[C@@H]1CCCc2cccnc21
",1.4915,0.750892769526,3.996497016504888
"COCCNC(=O)C(=O)N[C@@H](C)Cc1ccco1
",0.0894,0.571703193734,2.6555326507574257
"OCC1(CN2CCN(CC(F)(F)C(F)F)CC2)COC1
",0.5133,0.73988662386,3.0559542569298994
"Cc1cccc(NCc2cc(=O)n3cc(C)ccc3n2)c1
",2.9234400000000003,0.794541670836,2.1160774665860167
"C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+](C)CC(=O)Nc1ccc(Cl)cc1
",0.4678,0.525083609746,3.465141225286649
"Cc1ccn2/c(=N/C(=O)[C@@H](C)Oc3cccc(C#N)c3)[nH]nc2c1
",1.7373,0.800527204558,3.469227503868653
"O=C([O-])C[C@H]1C[C@@H]1CC(=O)[O-]
",-2.0975,0.495572904468,4.988462126651776
"Cc1ccc(C)c(OCc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)c1
",4.74094,0.43002422595,2.338981687687278
"Cc1cccc(C)c1NC(=O)CN(C)c1ncnc2[nH]ncc12
",2.04464,0.773451303083,2.4983423765241297
"COCCOc1c(Cl)cc(NC(=O)[C@@H]2CN(C)CCO2)cc1Cl
",2.2877,0.787720618967,2.8630914015855002
"Cc1nc(C)c(C(=O)Nc2ccccc2)s1
",3.0122400000000003,0.85521804998,1.677511552271408
"OC[C@H]1CCC[C@H]1C[NH2+][C@@H]1CCO[C@]2(CCOC2)C1
",0.2965,0.7902447695,5.454825317150892
"CCc1[nH+]ccn1CCC(=O)N1CCN(Cc2ncccc2C)CC1
",1.30252,0.8041400042069999,3.214457005407412
"O=C(CCSc1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1
",4.6365,0.525077974227,2.9770558156432383
"CCSC1(CNC(=O)c2ccnc(Cl)c2)CCOCC1
",2.7671,0.84431211007,3.0269206536910334
"O=c1c(Cl)c(N2CC[NH+](Cc3nnc(-c4ccccc4Cl)o3)CC2)cnn1-c1ccccc1
",2.4944,0.468612280315,3.3318982569365825
"COC(=O)COC(=O)c1c2c(nc3ccc(C)cc13)CCCC2
",2.75182,0.8108449328749999,2.2068787078850747
"CCSCC[C@@H](C)[NH+](C)Cc1cccnc1C
",1.93642,0.752506908546,4.376177844512951
"O=C(CCn1cnc2ccccc2c1=O)Nc1nc2ccccc2nc1N1CCCC1
",2.9687,0.534493323448,2.3044191727486356
"CSc1nc(NCCN2CCOCC2)c2sc3c(c2n1)COC(C)(C)C3
",3.0086,0.611286292096,3.060977181771353
"CCCC(=O)N1CCC(C(=O)NC(C)(C)C)CC1
",1.9398,0.8412563006939999,1.9898567721457618
"Cc1nc(CNC(=O)N[C@@H]2CC=CCC2)sc1C
",2.66784,0.822343389495,3.1069501711194185
"CC(C)Cc1cc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)no1
",2.9363,0.641179181209,3.202593131151306
"C[C@@H](CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1Cl
",3.0937,0.781203231794,2.301444924683132
"CN(C)c1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccco1
",1.1339,0.728015299775,2.7471752958162696
"C[C@@H](c1ccccc1)N1C(=O)C(=O)N(Cc2nnc(-c3ccccc3)o2)C1=O
",2.7886,0.498698035775,2.722203692505099
"CCNC(=S)N(Cc1ccccc1)Cc1cccnc1
",2.9782,0.8465083271189999,1.9632821083887853
"CC1(C)CC[C@H](Oc2ccc(Cl)cc2)[C@@H]1[NH3+]
",2.5179,0.8463575362899999,3.6124698630021297
"O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
",4.2249,0.599603704458,2.447155210700961
"Cc1cc(-c2cccc([C@@H]3C=CN=[NH+]3)c2)nc(-c2ccccc2O)n1
",2.92582,0.769046609463,3.6760004609421544
"CN1C(=O)CC[C@H](C(=O)Nc2ccc(F)cc2)[C@@H]1c1ccccc1
",3.3739,0.921858342719,2.6893470752308186
"C[NH2+]C[C@@H](C)CC[C@H]1Cc2ccccc2S1
",2.3129,0.83103609692,4.366947470177564
"O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(Cl)cc1Cl
",3.8958,0.7153460616670001,2.192157887602057
"CCc1cccc(C(=O)NNC(=O)c2ccc(C)o2)c1O
",1.93082,0.7568841625339999,2.1751701456311103
"Cc1ccccc1OCCN(c1ccccc1C)S(=O)(=O)c1ccc2c(c1)OCCO2
",4.34894,0.5247100076969999,2.2622100130233136
"CC[C@@H](C)[C@](C)(O)CNC(=O)C(=O)Nc1ccccc1-n1cncn1
",1.1191,0.6886640658509999,3.36587263903263
"C[C@@](CO)(Nc1ccc2nnc(C(F)F)n2n1)C1CC1
",1.6348,0.879500720896,3.6781285166604465
"Cc1ccc(C(C)(C)C(=O)O[C@H](C)c2ccccn2)cc1
",3.97202,0.7692977500399999,2.6825108823329598
"O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc2c(c1)CC(=O)N2
",1.5298,0.766661877133,2.2291723900227964
"COCc1ccc(C(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1
",4.9019,0.608962297561,1.8150024125405848
"C[C@H]1C[C@H]([NH3+])CC[C@@H]1C(=O)N1CC[NH+]2CCCC[C@@H]2C1
",-0.6873,0.685609065371,5.80934465219794
"O=c1n(Cc2ccc(F)cc2F)nc([C@@H]2CCC[NH2+]C2)n1-c1ccccc1
",1.8013,0.765801632589,3.5797207487337106
"COC(=O)c1cc2n(n1)CCC[NH+](Cc1ccc3c(c1)CCO3)C2
",0.5934,0.854097571977,4.093907962821467
"Cc1cscc1CNC(=O)N[C@](C)(C(=O)[O-])C1CC1
",0.77432,0.8501946951999999,3.7076832361633336
"Cn1nnnc1SCCC(=O)Nc1cccc(Cl)c1Cl
",2.6378,0.849509060839,2.204462498688141
"O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ncccc2F)CC1
",3.1089,0.628183848807,2.122385216760815
"CC(C)CC(=O)Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
",4.3327,0.6799989096629999,2.0097940080033947
"CN(CC(C)(C)O)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1Cl
",0.7483,0.854751009725,3.1065083519270895
"CC[C@@H](Cc1ccccc1)[NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1
",0.8526,0.824346697691,3.8174873916346224
"C=CCn1c(S[C@@H](C)C(=O)OC)nnc1[C@H]1COc2ccccc2O1
",2.6302,0.443203372367,3.270159539027921
"O=C(NC1CCCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)OCCO2
",2.6524,0.539600402313,3.7609321522247283
"C/C(=C/CC[NH2+]C(C)C)Cc1cc(Br)cs1
",3.3613,0.601276478214,3.9534806431805003
"COc1ccc(Cl)cc1C(=O)N1CCC(CCn2cccn2)CC1
",3.4876,0.8129909797310001,2.1509364829197843
"C[C@H](NC(=O)[C@@H](O)c1ccccc1)c1nnc2ccccn12
",1.6401,0.7733166582019999,2.899748391194201
"CC[C@H](C)N(C)C(=O)[C@H](C)NC(C)=O
",0.7679,0.740457228731,2.984741663655628
"C=CCNCC(=O)OC1CC[NH+](C)CC1
",-1.0177,0.366759918145,4.226447404518202
"COc1ccccc1-c1csc(NCC(C)C)n1
",3.8866,0.858496863373,1.9735792268968917
"O[C@H](CC1CCCCC1)c1ccc(F)cn1
",3.2245,0.8397962464290001,2.745963251953309
"CC[C@](C)(NC(=O)Nc1cc(CC(C)C)nn1C)c1nccs1
",3.522,0.8285977568009999,3.5048208658712148
"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)NC[C@@H]2CCCO2)CC1
",0.1597,0.774906067993,2.8905971315797565
"NC1=[NH+]C[C@@H](c2cc(Br)cs2)N1
",-0.4498,0.653428273558,4.939226985268372
"C[NH2+][C@@H](C1CC1)[C@H]1C[NH+](C)CCN1C
",-2.2131,0.561267620998,6.240380654656361
"O=C(NCC[C@H]1CN(C2CCOCC2)CCO1)C1CCCCCC1
",2.3429,0.782807444587,2.8594468174879264
"C[C@H]1CC(C(=O)N(C)Cc2cc(Br)ccc2F)C[C@@H](C)O1
",3.7502,0.799804327038,3.3730643371696716
"C[C@@H](NC(=O)COc1ccc(F)cc1)c1ccc(NC(=O)c2ccncc2)cc1
",3.7292,0.622739826704,2.3126323112542995
"CCNC(=O)CN(CC)c1ncncc1N
",0.0212,0.755724413472,2.62640232150218
"CC(=O)Nc1ccccc1C[NH+]1CCC(c2nc(C)no2)CC1
",1.29892,0.902005363376,3.492981031715092
"CC1CC[NH+](C2CCC([NH2+]Cc3cn(C)nc3-c3ccccc3)CC2)CC1
",1.7765,0.835629923498,4.30235108355175
"COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccc(Cl)cc1Cl
",3.44412,0.734854269906,1.8552737202328904
"C/[NH+]=C(/NC[C@H](C)Oc1ccccc1F)N1CC[C@@H]([NH+]2CCCC2)C1
",-0.998,0.495408270549,4.973211435019252
"CC(C)CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1
",0.1075,0.6600419712009999,3.2650020347592488
"Cc1ccccc1NC(=O)NCCc1cn(C)c2ncccc12
",3.24592,0.764606979809,2.079760751994812
"COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC)cc1Cl
",4.5168,0.7190295957439999,2.5595658084767905
"Cc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1
",3.98252,0.7818116488179999,2.500586675115022
"Nc1ccc2ncnc(N)c2c1
",0.7942,0.567554481841,2.0951040048467515
"Cn1cc(/C=C/C(=O)c2cccc(O)c2)c(C(C)(C)C)n1
",3.3193,0.68218302676,2.5618031346022114
"C[C@H](Sc1nccn1C)c1c(F)cccc1F
",3.5516,0.760866794846,2.827918916262369
"CC(C)c1ccc(C(=O)NCC(C)(C)[NH+]2CCCCC2)cc1
",2.3872,0.8606403011149999,3.2755099902258493
"O=C(OCc1ccc2c(c1)OCO2)c1ccccc1Br
",3.5348,0.786349365132,1.8757051853118616
"CN(C)c1ccc(C(=O)NNC(=O)COCc2ccccc2)cc1
",1.7304,0.7989902917389999,1.8509717180171668
"CCC(CC)C(=O)N[C@@H]1CC[C@@H](C)[NH2+][C@@H]1C
",1.0416,0.7506262736429999,4.515598266560932
"Cc1csc(CCCNC(=O)C2=Cc3cc(F)ccc3OC2)n1
",3.11542,0.845022596653,2.5366544582885187
"COc1ncccc1CNC(=O)CCC1CCCC1
",2.6768,0.8537206758600001,2.0127334190489936
"CCCC(=O)N1CCC[C@H](C(=O)N(C)Cc2cccs2)C1
",2.7452,0.83456607235,2.6338199638417485
"COc1ccc(N[C@@H]2CCCS[C@H]2C)cc1OC(F)F
",3.9926,0.859353092207,3.323199345882399
"CC(=O)c1cc(C(=O)Nc2cnc(C(C)(C)C)nc2)n(C)c1
",2.5675,0.881831474585,2.5051379595335628
"CN1C(=O)c2ccc(S(=O)(=O)NC3(C)Cc4ccccc4C3)cc2C1=O
",1.7482,0.8408805137890001,2.5804621817713524
"Cc1ncsc1CC[C@@H](CO)c1cccc(Cl)c1
",3.81362,0.876108667896,2.895652433562857
"Clc1ccc(-c2ccc(C[NH2+]Cc3ccc4c(c3)OCO4)o2)cc1
",3.5923,0.751258861901,2.9205428798296715
"O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccccc2Cl)cc1
",4.1621,0.621758074199,2.415877899413516
"CNc1cc(C[C@@H](NC(=O)c2ncc[nH]2)c2cccc(C)c2)nc(C2CC2)n1
",3.14102,0.580740906209,3.2640400386589463
"Cc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1C1CC1
",1.81262,0.788058623946,2.4039581617264805
"Cc1nn2c(=O)cc(C[NH+]3CCCC[C@H]3Cn3cccn3)nc2s1
",0.29352,0.755356406708,4.590278497338123
"NOc1ncc([N+](=O)[O-])cc1C(N)=O
",-0.6588,0.509603063715,2.7481358871474395
"O=C([C@H]1CSCN1C(=O)c1ccc(-n2ccnn2)cc1)N1CCCC1
",1.4048,0.839144869385,2.9858891859158128
"Cc1ccc(C#N)cc1N[C@H]1CCCS[C@H]1C
",3.5627,0.845420680506,3.408110434529319
"COc1ccccc1[C@@H](CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)[NH+]1CCCC1
",2.06162,0.567735646898,3.663204870693998
"COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cc1OC
",0.5986,0.842126478872,2.411197437739368
"Cn1ccnc1[C@@H](O)C1CC[NH+](Cc2ccccc2OCc2ccccc2)CC1
",2.5276,0.648693078323,3.684562381580856
"COc1ccc(Br)cc1CN(C)C(=O)CCc1c(C)nc2cc(C)nn2c1C
",4.0168599999999985,0.554854140523,2.466023328878446
"Cc1cccc(NC(=O)CN(C)C(=O)COc2ccc(C#N)cc2)c1C
",2.65102,0.8641255271989999,2.0033256433098146
"CC[C@H]1CCC[C@H]([C@H](O)C(C)(C)[NH+](C)C)C1
",1.4868,0.7558085077760001,4.547632639165071
"COc1cc(/C=C/C(=O)Nc2ccc3c4c(cccc24)CC3)ccc1OCC(N)=O
",3.463,0.579587381118,2.3279935318437364
"Cc1ncn(C[C@@H](C)[NH2+][C@@H]2CCCc3occc32)c1C
",2.12244,0.931621731463,4.49530311974012
"C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)NC(=O)NC(C)(C)C
",5.1135,0.534954064477,2.759990290470736
"CCN(CCS(C)(=O)=O)C(=O)c1ccnc(OC(C)(C)C)c1
",1.7656,0.801026317407,2.5739859566562533
"Cn1nnnc1SCC(=O)NCCOc1ccc(Cl)cc1
",1.1508,0.6143098942230001,2.0223251588937075
"O=C([O-])[C@H]1Cc2ccc(Cl)cc2C[NH+]1Cc1ccccc1Cl
",1.2531,0.927864956609,4.250528717319687
"CCc1ccc(NC(=O)c2nnc(CSc3nc(C)c(C)o3)s2)cc1
",4.2499400000000005,0.623480546972,2.5041823304344977
"Cc1noc(C)c1[C@@H](C)NC(=O)c1nc(-c2ccccc2)cs1
",3.90594,0.762683727715,2.831175151585501
"CSc1ccc(NC(=O)c2cn(C)nc2-c2ccccc2)cn1
",3.4563,0.730810503596,2.1901334792675407
"CC(C)[NH+](CCNC(=O)C1(c2ccc(F)cc2F)CCOCC1)C(C)C
",1.8309,0.775369030342,3.4490041373509848
"C[C@H](CCc1ccc(F)c(F)c1)[NH2+][C@H](C)c1ccc2[nH]c(=O)[nH]c2c1
",2.7801,0.627562593971,3.833361764689582
"CCn1c(C)cc(C[NH2+][C@H](c2ccccc2)C(C)C)c1C
",3.58554,0.8168789672810001,3.5974647284868078
"COc1ccc(N2C(=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",1.534,0.836282379501,3.2138098680565315
"O=S(=O)([O-])c1cccc(/N=N/c2c(-c3ccccc3)cc3ccccn23)c1
",4.9258,0.35784577498899994,2.9663638316605065
"Cc1ccccc1[C@H](CC(C)C)NC(=O)N(C)[C@H]1CC[NH+](C)C[C@@H]1C
",2.64672,0.84190684434,4.485842056659998
"C[C@@H](C(=O)NC(C)(C)C)[S@](=O)Cc1csc(-c2ccccc2)n1
",3.362,0.8823314551170001,3.2191076641241354
"Cc1nc(C2CCN(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)CC2)no1
",3.21392,0.7391929868709999,2.9834319831033884
"NC(=O)[C@H](NCc1ccc(OC(F)(F)F)cc1)c1ccccc1
",2.9014,0.851488809897,2.413539238123961
"C[NH+](C)C1CCN(C(=O)CCc2ccc(F)c(F)c2)CC1
",1.0329,0.894286857402,3.0530616575674485
"CC(C)N1CCO[C@@H](CSC[C@H](O)CO)C1
",0.182,0.721101351336,3.494484897967165
"Cc1cc(=O)n(CC(=O)[O-])c(N2CCC(C)CC2)n1
",-0.46208,0.766275680694,2.836816990861795
"COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CC[NH+](C)CC2)cc1
",2.0643,0.6863964802439999,3.1727048839977727
"CC(C)(C)Oc1cc(CNC(=O)c2ncncc2Cl)ccn1
",2.6323,0.933629835268,2.521280482029129
"Cc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1C[C@@H]1CCCO1
",4.22624,0.509436227875,4.1654997686018564
"C=CCOc1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1OC
",3.8625,0.575227937446,2.2184685438689518
"CCc1nn(C)c2c(=O)n([C@H]3CCCCNC3=O)cnc12
",0.5336,0.8914499003990001,3.2541346965666516
"CC1(C)NC(=O)N(CCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)C1=O
",0.3599,0.706753876297,3.0759775968029235
"Cc1c(C[NH2+]CC(=O)[O-])cnn1C
",-2.45818,0.594727122879,4.362531178580255
"Cc1ccc2[nH]c(SCc3noc(CCC(=O)Nc4cccc(Br)c4)n3)nc2c1
",4.88042,0.35629146811800005,2.438972064378369
"O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc(CCO)cc1
",2.7009,0.604108954018,1.8340976427963172
"CN(C)S(=O)(=O)c1ccc(N2CCO[C@@H](C#N)C2)c(N)c1
",0.24788,0.8226900085240001,3.1761086346713667
"CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(Cl)c2)CC1=O
",3.7303,0.860225161449,2.3429727252975177
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)s2)C1
",-0.6611,0.539878708605,5.111627198610972
"O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc[nH]1
",3.1652,0.766210106837,2.149934414883619
"CC[NH+]1CCN([C@@H](C)CNC(=O)/C=C/c2c(C)nn(C)c2Cl)CC1
",0.12022,0.73236912753,4.201790420363922
"C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1)c1ccco1
",0.6339,0.685493950562,3.714039602636541
"COCCCC(=O)NC1CCC(C(=O)[O-])CC1
",-0.1621,0.677334917596,2.541203079385564
"CC1CC(=O)N(CC(=O)N(C)CCC#N)C(=O)C1
",0.14358,0.6829160265880001,2.5873904259919147
"Cc1ccc(C(=O)N2CCC[C@H]2C[NH+](C)C)c(N)c1
",0.32632,0.7888498909559999,3.579510298467545
"C[NH2+]CC(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2F)c1C
",0.8293200000000001,0.872833133881,3.481851043490732
"CCC1=C2[C@H](c3ccc(OC(F)(F)F)cc3)C(C#N)=C(N)O[C@H]2N=N1
",3.84888,0.867588967439,4.0047843447182485
"Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)n[nH]1
",2.66362,0.371140922164,2.5755972882524065
"CCC(=O)N[C@H]1CCC[NH+](CCC(=O)Nc2cccc(C(F)(F)F)c2)C1
",1.6075,0.7167355477399999,3.955860842152424
"C/[NH+]=C(/NCCc1csc2ccccc12)NCc1ncc(C)s1
",1.65452,0.490909477173,3.318448383766027
"C[C@H](NC(=O)C(=O)Nc1ccc(F)c(F)c1F)c1cc2ccccc2o1
",3.666,0.5368797505430001,2.7300844834599416
"CCSCC[C@@H](C)N(C)C(=O)c1c[nH]c2nccc(Cl)c12
",3.82,0.7959374037899999,3.3906342245080263
"CN(CC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1)c1ccccc1
",1.6712,0.94114564349,3.684678591567653
"CCCn1cc(CN2CCC[C@@H]([NH+](C)Cc3ccccc3)C2)c(C)n1
",2.2808200000000003,0.837508203082,3.8971037427115593
"CCc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)n2)cc1
",5.3393,0.476125194855,2.161151395910089
"COc1ccccc1NC(=O)[C@@H]1CCCN(c2cnc3ccccc3n2)C1
",3.4935,0.7522445047499999,2.4692477279862017
"CC(C)/C=C/C(=O)N1CCC[C@H](CNC(=O)c2ccco2)C1
",2.4602,0.8495228458349999,2.8915229541607057
"C[C@@H]([NH+]1CCC(n2cccc2C(=O)[O-])CC1)C1(C)CC1
",0.26,0.8779848767980001,4.843773271905202
"c1cc(-c2ccc(C[NH+]3CCC[C@@]4(CC[NH2+]C4)C3)o2)[nH]n1
",-0.1981,0.756500936053,5.940332164919412
"Cc1c(C[NH+](C)CCN2CCOCC2)cccc1[N+](=O)[O-]
",0.25012,0.6179923480439999,3.690661684832623
"Cc1ccc([C@H](C)NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)s1
",3.41082,0.8432879287139999,3.160349527373647
"CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C[NH3+])cc1F
",1.5318,0.938879908872,2.656450098164962
"Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(=O)c2c1
",3.94582,0.525078788768,3.0019573258539305
"COc1ccc2cc([C@H]3CN(C(=O)c4ccnc(N)c4)CCO3)ccc2c1
",3.0393,0.765165215313,2.7493491511005743
"C[C@@H]([NH2+]C[C@H]1CCCN(c2ncccn2)C1)c1ccc([N+](=O)[O-])cc1
",1.9258,0.643650191875,3.7459095119423282
"C[C@@H](CCCO)[NH2+]Cc1cccc(Cl)c1
",1.5644,0.7690847188959999,3.7135680578551433
"CCN(CC)S(=O)(=O)N1CCN(C(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)CC1
",3.0482400000000003,0.542722828415,2.8228250094659466
"CCn1c(SCC(=O)N(C)Cc2ncnn2C)nc2ccccc21
",1.9354,0.6429869475150001,2.4111178718633197
"O=C(N[C@@H]1CCCC[C@H]1CO)C1C2CC3CC(C2)CC1C3
",2.7260000000000004,0.8356246304539999,4.411973005606367
"C[C@H]1CC[C@@H](CO)C[NH+]1Cc1ccn(Cc2ccccc2)c1
",1.7121,0.871533684158,4.270193922102396
"O=C(Nc1ccc(C2CC2)nn1)[C@@H]1CN(Cc2ccccc2)CCO1
",2.1935,0.907808157895,2.7982263829653373
"Cc1ccccc1CC(=O)N[C@H](C(=O)N1CCCC1)C(C)C
",2.30072,0.90858908952,2.3280682944365068
"CCOC(=O)C1(C)CCN(C(=O)c2oc(C)nc2C)CC1
",2.0968400000000003,0.8014387111040001,2.6811788431042327
"CCC1(CO)CCN(C(=O)Nc2cc(COC)ncn2)CC1
",1.6394,0.870456868741,2.7295819179808016
"Cc1nc(CC(=O)N2C[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C2)cs1
",0.71482,0.7975934739149999,3.534798420115002
"CCCC(=O)Nc1cccc(CNC(=O)CN2CCO[C@@H](C)C2)c1
",1.7621,0.803519652995,2.459895829660507
"O=C(NC[C@H]1CCOC1)Nc1cccc(-c2cccs2)c1
",3.5731,0.8846594916439999,2.566482423361453
"Cc1ccc(NC(=O)N2CCC[C@H]2CN2CCOCC2)c(N(C)C)[nH+]1
",1.20362,0.899091290988,3.7019278715597057
"Cc1cccc(C(C)C)c1NC(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1
",3.5258199999999995,0.791296459548,2.381270049726353
"C1Cc2nc(C[NH2+]CC[C@@H]3CCCO3)sc2C1
",1.2643,0.811912648377,4.0884673903164765
"C[C@H](C#N)CNC(=O)c1ccc(Oc2ccccc2C#N)c(Cl)c1
",3.89346,0.865484536903,2.659914979386988
"C/C(CC(=O)NCc1ccccc1)=N/NC(N)=S
",0.902,0.42562874798,2.138982502914992
"C[C@H]1CCCC[C@]12NC(=O)N(Cc1cc(=O)n(C)c(=O)n1C)C2=O
",0.0847,0.796549156512,3.8174557187224
"CCc1nc2cc(-c3cc(OC)c(OC)c(OC)c3)sc2c(=O)[nH]1
",3.2398,0.7554330760469999,2.4669035272965623
"O=C(OCCCc1ccncc1)[C@@H]1C[C@@H]1c1ccccc1F
",3.5002,0.5915261683959999,2.8384934117985967
"CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NCC(=O)N1CCc2ccccc2C1
",5.242000000000001,0.4982736925990001,2.3812993820812216
"COc1ccccc1[C@@H]1C(C#N)=C(N)OC2=c3ccccc3=[NH+]C(=O)[C@@H]21
",-0.8321200000000001,0.77401629445,4.150521912838493
"O=C(Cc1nc2ccccc2s1)c1ccsc1
",3.7832,0.649840144566,2.2222985818405565
"CNc1cc(C)[nH+]c(Nc2ccccn2)n1
",1.38442,0.821942493201,3.5691116860506726
"CC[C@H](NC(=O)c1nn(C)cc1C(=O)[O-])c1ccccc1
",0.6647,0.890250492358,2.9818289194682386
"Cc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccno3)CC2)c(C)c1
",2.1221400000000004,0.8648404571080001,2.420857729716559
"Cc1ccc(NC(=S)NC(=O)C(C)(C)C)c(O)c1
",2.55972,0.538718112501,2.1937591248462525
"O=C(C1CCN(c2cccc(Cl)c2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.6295,0.705825346135,2.1764776680994387
"CCOCCN(C)S(=O)(=O)c1ccc2c(c1)N(C)CCC2
",1.726,0.756501071224,2.3517754506708957
"Cc1n[nH]c([O-])c1[C@H](c1c(C)[nH][nH]c1=O)[C@@H]1CN(Cc2cccc3ccccc23)c2ccccc21
",4.20564,0.348162254522,4.0223390750363555
"Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cs2)cc1
",3.17342,0.410299663985,2.2582955885497817
"CCCSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@@H]2c1ccc(O)c(OCC)c1
",2.4485,0.8229509427339999,3.934838898000685
"Cc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1
",3.713,0.8410012821960001,1.898995158893708
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)CS)CC2
",-0.8058,0.57527919881,6.026732725190032
"CN(CC(N)=O)c1ccccc1/C=C/C(=O)[O-]
",-0.6288,0.715063182841,2.852128454750256
"Cc1nc(C)c(C(=O)N(Cc2ccccc2)[C@H](C)CCO)o1
",2.70474,0.886622889192,2.9697694293671493
"COC(=O)CN(CC(=O)N1CCC[C@H](C)C1)Cc1ccc(Cl)cc1
",2.5735,0.736569343044,2.54935654081064
"Cc1nc(C(C)C)sc1[C@H](C)NCC(=O)NC1CCCCC1
",3.67442,0.816800107391,2.9010493789257885
"O=C(NC[C@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)c1
",2.4421,0.795028649121,2.581055970297664
"Cc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)n1
",3.2964800000000003,0.7250407056329999,2.604192520226581
"Cc1cccc2sc(Nc3ncnc(NNC(=O)Cc4ccccc4)c3[N+](=O)[O-])nc12
",3.73232,0.286694622926,2.4982993820812207
"O=C([O-])CCc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1
",1.7745,0.713644773194,2.3714946056104647
"Cn1cc(C(=O)Nc2ccc(-c3cn4c([nH+]3)CCCC4)cc2)c(C(C)(C)C)n1
",3.5888,0.73803361639,3.3668696673501017
"COc1ccc2c(CSC3=N[C@@H]4CCCC[C@@H]4N3)cc(=O)oc2c1
",3.3052,0.8505270433550001,3.3798595962392213
"O=C1C[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
",4.4534,0.780106861929,3.0091614350192515
"CCCC/C=N/NC(=O)c1ccc(Cl)cc1Cl
",3.8992,0.476911541416,2.1424073347047123
"CCOc1ccc(C(NC(=O)c2ccc(C)cc2)NC(=O)c2ccc(C)cc2)cc1
",4.56074,0.544386562995,1.9809737612449787
"C#Cc1cccc(NC(=O)CN(C)C(=O)CCc2ccc3c(c2)OCO3)c1
",2.4263,0.7996324992049999,2.2972854023974616
"COCc1cccc(CNC(=O)Cc2ccc(C)c(O)c2)c1
",2.70592,0.858053915153,1.9130608261693869
"C[C@@H](c1ccco1)N(C(=O)NCc1ccccc1OC1CCC1)C1CC1
",4.6461,0.75264045955,2.9216429553934145
"CC(=O)NC1(c2noc(CCC(=O)O[C@@H]3CCC[C@H](C)C3)n2)CCCCCC1
",3.8097,0.567324666359,3.4658079358129665
"COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
",1.6956,0.725685104042,3.827197833832208
"Nn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nnc1-c1n[nH]c2c1CCC2
",3.1525,0.376106408552,2.666515975950146
"CCc1cccc(OCCSc2nnc(C)s2)c1
",3.58002,0.583508782858,2.1052083254001985
"CC(C)[NH+](CC(=O)NC(=O)Nc1ccc(C#N)cc1)Cc1cccnc1
",1.09488,0.734233578202,3.52473930432401
"C[NH2+]C[C@]1(Cc2cc(F)cc(Br)c2)C[C@H]2CC[C@@H]1C2
",3.1303,0.8633920675910001,5.105376822667383
"Cc1nc2ccccc2nc1COC(=O)c1cnn(-c2ccccc2)n1
",2.8759200000000003,0.5248747612269999,2.357808639261231
"O=C(Nc1ccn(-c2ccc(Cl)cc2Cl)n1)c1cnns1
",3.2829,0.780666459929,2.5838005435090916
"COC(=O)[C@@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CC[NH+](Cc1cccc(O)c1)CC2
",2.6162,0.534472176315,4.491877401886233
"CCc1ccc([C@H](CO)NC(=O)Cc2ccc(C)o2)cc1
",2.54272,0.856391986752,2.5838940186005512
"COCC[C@@H](C)/C([O-])=N/S(=O)(=O)C1=Cc2ccccc2CC1
",1.7349,0.594586018987,3.7072450914100243
"Cc1nn(C)c(C[C@@H](O)c2ccc(CC(C)C)cc2)c1Cl
",3.85652,0.881740416204,2.673301347221974
"O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NC1CC1
",4.0175,0.588720059987,1.990105251778848
"COc1ccc(-n2nc(C(=O)NC[C@H](C)SC)cc2C)cc1
",2.67062,0.885709286563,2.755651144373454
"O=C(c1nc2sccn2c1C[NH+]1CCCC[C@H]1c1cccc(F)c1)N1CCCC1
",3.0810000000000004,0.705651155845,4.181847111314061
"CN(C)C(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCCC3)cc2)cc1
",3.92438,0.5870414392600001,2.1728032635074217
"COc1ccc(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
",3.2552,0.613649653793,2.090561198508816
"CC[C@@](C)([C@H](N)c1cc(C)cc(C)c1)[NH+]1CCCCC1
",2.54074,0.867405011098,4.478695994234045
"Cc1ccccc1-c1nnc(NC(=O)[C@@H](C)Sc2ccccc2)s1
",4.63282,0.6478867756360001,2.4764729986551965
"CCCC(=O)N[C@H]1CCC[NH+](Cc2cnn([C@]3(C)CCS(=O)(=O)C3)c2)C1
",-0.1196,0.7396204259479999,4.927953861017868
"Cc1cc(C)c(NC(=O)CNC(=O)/C=C/c2ccccc2Br)c(C)c1
",4.14246,0.711834620731,2.14463050039069
"C[C@@H]([NH2+][C@H](CO)c1cnn(C)c1)C1CCCC1
",0.5956,0.803729834068,4.322271011452397
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(C(N)=O)CC1
",1.89604,0.882391317096,2.1532115758704045
"Cc1sc(NC(=O)CN(Cc2ccccc2)C2CC[NH+](C)CC2)c(C#N)c1C
",2.35442,0.7874040302490001,3.2930924521602285
"NC(=O)[C@@H]1CCN(C(=O)COc2cc(F)ccc2F)c2ccccc21
",2.3494,0.924509962948,2.761996065337758
"O=C(c1cnc2sccn2c1=O)N1CCc2[nH]c3ccccc3c2C1
",2.4358,0.5730117520019999,2.5554693605180554
"CCCn1c(C)nnc1Sc1nccn(CC(C)C)c1=O
",2.36042,0.820098002438,2.6788621880714256
"CC(=O)N(c1nc(C[NH+]2[C@H]3CCCC[C@@H]3C[C@H]2C)cs1)C1CC1
",2.3943,0.918351679967,4.860684749391753
"CC[NH2+]Cc1ccc(OC[C@H]2CNC(=O)O2)cn1
",-0.3479,0.751560944844,4.077014059041451
"Cc1cc(N2CCN(C(=O)COc3ccccc3C#N)CC2)n2ncnc2n1
",1.032,0.6786628467120001,2.507559681414799
"CCOC(=O)CN1C(=O)/C(=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21
",4.6791,0.334759766721,2.5103496785576755
"O=C(CCn1ccc(=O)[nH]c1=O)NCc1cc(-c2ccc(F)cc2)on1
",1.0372,0.6934367662340001,2.3754773065114776
"Cc1nc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)cs1
",2.72352,0.5701545580340001,2.702418890685516
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc[nH]n2)c1
",0.6185,0.77842088619,2.733504886300528
"O=[N+]([O-])c1ccc(F)c(/N=C2/CCCCCN2)c1
",2.9275,0.6429731147869999,2.9900172359466666
"CCc1cc(Nc2ccc(CC(=O)N(C)C)cc2)nc(-c2ccncc2)n1
",3.4753,0.711883332276,2.3044278599399206
"COc1cc(CN(C(=O)Nc2cccc(N(C)C(C)C)c2)C2CC2)ccc1O
",4.4419,0.7097849989480001,2.365672879327997
"N#CC1(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)CCCCC1
",2.45508,0.878924198317,2.9928308237105115
"Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cc2ccccc2oc1=O)CCCC3
",3.13552,0.508461240991,2.596954078147732
"c1cc(SCC[C@@H]2CCC[NH2+]C2)ccn1
",1.5372,0.791966062402,4.147703882030968
"CC[NH+](Cc1ccccc1N)C[C@H]1COc2ccccc21
",1.8498,0.8276038270909999,3.9687242480263567
"CSCC[C@@H](C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
",2.2513,0.8391170790979999,2.7218450385279525
"C[C@H](NC(=O)C1CCCC1)c1ccccc1N
",2.6362,0.7844320602779999,2.2937408066060687
"COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)sc1-2
",2.9652,0.526502505092,2.4031571270113226
"CN(C(=O)NC[C@H]1CCC[NH+](Cc2cccs2)C1)C1CCS(=O)CC1
",1.0955,0.809215396866,4.747211435019251
"CC(C)[C@@H]1C[NH2+]CCN1C[C@@H]1Cc2ccccc2S1
",1.607,0.913366275573,4.494391380129366
"CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)n1c(=O)cc(C)c2cccc(C)c21
",4.38274,0.541834014854,2.8685227058524974
"CCCN(C[C@H]1C=c2cccc(C)c2=[NH+]C1=O)C(=O)c1ccco1
",-0.22248,0.853981501485,3.967440626040599
"Cc1ccc(CNC(=O)N2C[C@@H](C)C[C@H](C)C2)s1
",3.24402,0.861370763946,2.9766017786806778
"CC(=O)Nc1c(C)cc(NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cc1C
",4.43874,0.768307554858,3.1699809149205387
"O=C(Nc1ccc(-n2nccn2)cc1)C1=Cc2ccccc2OC1
",2.6818,0.80260250448,2.4399623814548086
"CCn1cc(S(=O)(=O)N[C@H]2CCc3c(Br)cccc32)cn1
",2.6313,0.897165177449,2.992078633985166
"CNC(=O)NCC(=O)N1CC[C@H](CC(C)C)C1
",0.81,0.777230862575,2.77968537182346
"COc1cc(-c2cc(-c3ccc(N(C)C)nc3)c(C#N)c(N)n2)ccc1O
",3.04468,0.726621150678,2.4821548849149444
"C[C@H](CNC(=O)c1cn(C)nc1C(C)(C)C)N1CC[NH+](C)CC1
",-0.3338,0.8264047298199999,4.132906119327436
"NC(=S)[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCO1
",1.231,0.667336768909,3.0356701483620787
"COc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(N)=O)cc1F
",3.2385,0.800854710992,2.044134202591417
"Cc1ccc(C)c(OCC[NH+]2CCOCC2)c1Cl
",1.25074,0.900526597597,3.90748782418196
"C[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)NCc1ccccc1
",2.0162,0.835995852015,2.804174303690885
"Cc1cc(C)c2c(c1)N(C(=O)CSc1nncs1)CCC2
",3.22644,0.8023022867209999,2.6168697742783245
"CN(C)C(=O)Cc1ccccc1NCC(=O)NC1(C#N)CCCC1
",1.6817799999999998,0.838615344833,2.4738472701209027
"CO[C@@H](CN[C@@H](C)c1ccc(-n2cnnn2)cc1)c1ccc(F)cc1
",2.8397,0.710742200676,3.0397825888654046
"Cc1ccc([C@H](CNC(=O)c2cc3ccccc3nc2N2CCCC2)[NH+]2CCCC2)o1
",2.88622,0.63987314712,3.8133612969224315
"Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1cn(CC[C@H]3CCCC[NH2+]3)nn1)C2
",-0.66818,0.7851980698119999,4.247986714229173
"C[NH+](C)Cc1c(C(=O)N2CCO[C@H]3CCCC[C@@H]32)oc2ccccc12
",1.8609,0.93137928776,3.928755665788482
"CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C[NH3+])CC2)cc1
",1.6267,0.929689205137,2.5503351184078777
"COc1cccc([C@@H]2CC(c3c([O-])cc(C)oc3=O)=NCCS2)c1
",2.69772,0.851874760353,3.708421847760056
"COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)[nH]n2)c1
",2.7007,0.617576970468,2.1933107671657126
"CC[C@@H](C)c1ccc(NC(=O)Cc2ccccc2OC)cc1
",4.3899,0.8219537364139999,2.1185122841855204
"C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCC1(c2ccc(F)cc2)CCC1
",2.5259,0.804750399268,2.9553202755599006
"O=C([O-])[C@H]1Cc2ccc(Cl)cc2C[NH+]1Cc1ccc(Cl)cc1
",1.2531,0.927864956609,4.2274413724065365
"CN(CC[C@H]([NH3+])c1cc(F)cc(F)c1)Cc1[nH+]ccn1C
",0.9225,0.859255351736,4.613786744401926
"CCc1cc(OC)c(OC)cc1C(=O)Nc1cccc(O)c1
",3.2241,0.8756734655,1.8840328149421168
"COc1ccc(N(C(=O)c2c[nH]c3nccc(Cl)c23)[C@H](C)C2CC2)cc1
",4.6702,0.679020276753,3.0318617490026187
"CC(=O)Nc1c(C)cc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C
",3.48504,0.83243281444,2.6946424942958416
"C=CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
",3.8327,0.5363134001550001,2.9828324719013004
"CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)Cl)c1
",2.2915,0.768314507959,2.5099914148435154
"CCCn1nnnc1C[S@@](=O)Cc1cc(-c2cccs2)on1
",2.2485,0.658528015519,3.448921860798423
"C[C@H]1C[C@@H]1NC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1
",3.3173,0.92831269385,2.950468301926355
"Cc1ncc([C@@H](C)[NH2+]CCNS(=O)(=O)c2cccnc2)s1
",0.44942,0.73789490933,3.8642713328117626
"Cc1cc(C)n(-c2ccccc2NC(=O)N2CCOC[C@@H]2CC(C)C)n1
",3.76794,0.880317788946,2.905150473976274
"CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(C)c3)c2)CC1
",2.10012,0.8534764627949999,1.911253106792841
"O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CC2)nc1
",3.0014,0.852465106952,1.7781894233234825
"C[C@@H]1Oc2c(cccc2C(=O)Nc2cccc(-c3nc[nH]n3)c2)NC1=O
",2.4434,0.6725975069869999,3.278508560383018
"CCCCNC(=O)NNC(=O)c1ccc(C=O)cc1
",1.2432,0.429168259185,1.9617694079657382
"C[C@H]1CC[C@@H]([NH+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)C1
",2.0316,0.937175131711,4.41408208797435
"CC1(C)[C@@H]2CC[C@@]1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C(=O)C2
",4.52608,0.438678544491,3.894700003247937
"Cc1ccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)c(=O)[nH]1
",2.14122,0.8026672703759999,2.3509705867954485
"COc1ccc([C@H]([NH2+]CC2(SC)CCOCC2)C2CC2)cc1
",2.6219,0.835384227832,3.970591263270951
"CC(C)[C@H]([NH2+]C[C@H](O)c1ccsc1)c1ccc2c(c1)CCO2
",2.6771,0.856545757336,4.136607731853543
"Cc1cccc(N2C(=O)S/C(=C\C=C\c3ccco3)C2=O)c1C
",4.6935400000000005,0.733958169607,2.5617130274117024
"Cc1ccc2cc(C[NH2+]C(C)(C)C)c(=O)[nH]c2c1
",1.69842,0.837590316866,3.1134565562901884
"CCn1c(C(=O)NC[C@H](O)c2c(F)cccc2F)cc2ccccc21
",3.4028,0.730392429094,2.7101521092938032
"CC(C)(C)c1ccc(C(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
",3.8171,0.444572948072,2.145800803961478
"CC[NH+](Cc1cccc(C(=O)N2CCCCC2)c1)C1CCCCC1
",3.0502,0.8721015842659999,3.4853912595247616
"Cc1ncc(/C=C/C(=O)OCCCn2nc3ccccn3c2=O)s1
",1.90762,0.390015607755,2.7514662488060715
"CC[NH2+][C@@H](C)c1ccnc(Oc2ccc(C(C)C)cc2)c1
",3.6416,0.856636765293,3.4048606418078515
"Cc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)c(Cl)c1
",4.05152,0.72276374822,2.7421434427309137
"N=C(/N=C(\[O-])[C@H](Sc1ccccc1)c1ccccc1)Nc1nc2ccccc2o1
",4.46687,0.279490530879,3.33038591099262
"O=C(C[C@@H]1C=CCC1)NC1CCC(NC(=O)C2CCN(C(=O)C[C@H]3C=CCC3)CC2)CC1
",3.4812,0.580835149671,3.496327648434576
"Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1C
",3.03304,0.9221770633,2.4670847407612038
"CS(=O)(=O)N1CCC[C@@H](CN2CCCc3c(F)cccc32)C1
",2.2499,0.8572627897089999,2.846263897088747
"CC[NH+](CC)CCNS(=O)(=O)N1CCC[C@@H](C)C1
",-0.5226,0.6845118764920001,4.119155545576893
"COc1cccc(-c2cc3c(N4CCCCC4)nccn3n2)c1
",3.3952,0.728882982967,2.230430044467047
"CCO[C@@H](C)c1nc(COc2ccc(F)cc2Cl)cs1
",4.6121,0.7451308701970001,2.7644054047723348
"Cc1cc2ncc([C@H](C)NC[C@@]3(O)CCc4ccccc43)c(C)n2n1
",2.83074,0.7636752845550001,3.5259643060918413
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH3+]
",1.6891,0.602958528842,4.38578313596088
"O=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1cc(C(F)(F)F)ccc1Cl
",5.271,0.354495440311,2.331387671522988
"O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N[C@H](C(=O)[O-])c1ccccc1
",1.2802,0.62811263134,2.8769922124661513
"S=c1scnn1CN(CCc1ccccc1)[C@H]1CCOC1
",2.96519,0.7580254473639999,3.2951318030140584
"CC[C@@H](C(=O)NCc1cc(OC)ccc1O)c1ccccc1
",3.2108,0.8477461674860001,2.3307380906371336
"CCOC(=O)c1coc(NC(=O)NCc2ccc(F)cc2)n1
",2.3121,0.828000110258,2.210154622695441
"Cc1ccc([N+](=O)[O-])cc1OC(=O)c1cc(S(C)(=O)=O)ccc1C
",2.83434,0.36123920476,2.104209727066941
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(O)cccc1F
",2.9119,0.6697033298749999,2.2479519286153278
"CCN(CC)C(=O)N1CCN(Cc2c(C)noc2C)CC1
",1.87084,0.8559212079780001,2.2889616575674485
"CCCCCc1ccc(N[C@H]2CC[NH2+]C2)cc1
",2.1669,0.7267534343600001,3.4726561142983767
"Cc1ccccc1N(CC(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1)S(C)(=O)=O
",3.40792,0.5624299509139999,2.5003371270113224
"COC(=O)[C@H](NC(=O)Cc1ccc(C)cc1)c1ccc(Cl)c(F)c1
",3.36052,0.8261253456219999,2.444671539245041
"C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1
",2.4732,0.589622597406,2.458612457731391
"O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[NH+]=c3ccccc3=C2C1
",-0.8466,0.8165580417030001,3.644203683054033
"CCC[C@@H]1C[C@H]1NC(=O)c1cccc(OCc2cccnc2)c1
",3.579,0.8292858185349999,2.8283425665351576
"Cc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(F)cc2)cc1
",2.11732,0.841110198572,2.2191575532310552
"Cc1cccc(C(=O)NC[C@H](O)c2ccc(F)cc2)c1O
",2.3031200000000003,0.809937792594,2.326218309388663
"O=C(Nc1cc(N2CCCCC2)ncn1)c1c[nH]c(=O)[nH]1
",0.7356,0.784917143276,2.518441854984502
"O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccccn3)N=N2)C1
",4.1530000000000005,0.7404256219859999,3.5768258296578197
"CCOc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C([O-])C(=O)N2C)c1
",1.44604,0.753127129876,3.364401214000795
"COC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccccc1
",-0.2233,0.478401197535,3.5633703732641067
"Cc1ccn(-c2ccc(N(C)CCc3ccccn3)nn2)n1
",2.04462,0.7238367161879999,2.5716961937252183
"Cn1cc([C@H](CNC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)[NH+](C)C)cn1
",1.1753,0.6753454022669999,4.326374860919497
"CC(C)(C)c1noc(CCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)n1
",2.1286,0.8716819230220001,2.9786087250650723
"O=C(N[C@@H](C[NH+]1CCCC1)c1ccccc1)c1ccc(Cl)o1
",2.0828,0.8899388861349999,3.8755651300291927
"COC(=O)[C@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(C)C
",2.7487,0.8486199478829999,2.560914302687559
"CCOc1ccccc1OS(=O)(=O)c1sc(Cl)nc1Cl
",3.6163,0.748029737239,2.553469641545284
"c1sc2c(c1C[NH+]1CCC3(CC1)OCCO3)CCCC2
",1.5487,0.902467311635,4.490606558618488
"Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)Nn1c(S)nc2ccccc2c1=O
",2.61532,0.509375147098,3.369824380764207
"CCCNc1cccc(CN2CCO[C@@H]3CCC[C@@H]32)[nH+]1
",2.0759,0.8984833793829999,4.3075861637255715
"COc1ccc(-c2nc(Cn3ccccc3=O)no2)cc1
",1.9552,0.7357266843539999,2.088854717531792
"C[NH2+][C@@]1(CO)CCC[C@H](N(C)[C@@H]2CCCN(C)C2)C1
",-0.1207,0.771768434356,4.636271050530143
"O=C(CS[C@H]1CCS(=O)(=O)C1)N(Cc1ccc(F)cc1)C1CC1
",2.237,0.785402129778,2.909614478508578
"Cc1cc(SC(C)(C)C)ccc1NC(=O)N1C[C@H](C)O[C@H](C)C1
",4.52672,0.7716625583679999,3.139928259657633
"C=CCNC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl
",2.43582,0.68010224947,2.332488713270365
"C[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CC1)c1nc[nH]n1
",2.7325,0.903726781137,3.4249571296074777
"CC(C)C(=O)N[C@H]1CCC[NH+]([C@@H]2CC[C@H](C)C2)C1
",0.9945,0.783650252362,4.9268889704571714
"CC(=O)N1C[C@H](C)Oc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc21
",2.8599,0.8861992645129999,2.9709108421524237
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cccc(Br)c1
",3.6858,0.77067279028,2.4154582285085766
"COc1cccc(C[C@H]([NH2+][C@H]2CC=CCC2)C2CC2)c1
",2.6884,0.7883157259110001,4.035388461077549
"Cn1c(=O)c2[nH]c(N3CCCCC3)nc2n(C)c1=O
",-0.0494,0.8057053877949999,2.449653007385185
"COc1ccc(Cc2nn3c(-c4ccccc4Br)nnc3s2)cc1
",4.2147,0.493656310502,2.2724365402537554
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@H]3CCC[C@@H]32)cc1
",2.4327,0.910243650984,4.572691842414361
"Cc1ccc(CCC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1
",2.75042,0.875069953653,2.5108921363899945
"CN(Cc1ccc(Br)cc1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",4.2038,0.5555494518949999,2.080364279654903
"Cc1ccc2nc(N(CC[NH+](C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)sc2c1
",2.70382,0.366587583555,3.114767485623789
"COCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
",3.17566,0.590799367789,2.5137374215212263
"CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)NC2CC[NH+](CC3CCCC3)CC2)O1
",0.1589,0.629338907174,4.420831115725586
"Cc1cc([C@]2(C)NC(=O)N(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C2=O)c(C)o1
",2.1513400000000003,0.7572157852949999,2.8897049856129913
"CC(=O)N[C@@H](C)c1nc2ccccc2n1CCOc1ccccc1Cl
",3.9658,0.700889450029,2.468469583369023
"Cc1cccc(COc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2)c1
",4.0354199999999985,0.514351960079,2.1178484380047418
"Cc1nc([C@@H](C)NC(=O)c2ccc3ncsc3c2)n[nH]1
",2.21382,0.775429632051,2.9903840484970314
"COc1cc(/C(C#N)=C/c2cccc3c2OCCCO3)ccc1[N+](=O)[O-]
",3.82888,0.347957446742,2.586387909422081
"COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@@H]1c1ccsc1
",3.77,0.645265024349,2.9081682514880214
"C[C@@H](c1ccccn1)[C@H](Br)C1CCOCC1
",3.3752,0.778546924572,3.4310799116491357
"O=C([C@@H]1CCC[NH+](C2CCN(c3cc(NCCO)ncn3)CC2)C1)N1CCCC1
",-0.2331,0.628741966264,4.2297124506805766
"COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
",3.1676,0.691651759833,4.061121360945055
"O=C([O-])c1ccc(C[C@H]2CCCN(C(=O)C3CCS(=O)(=O)CC3)C2)cc1
",0.6559999999999999,0.780737555517,3.134361222132229
"Cc1ncsc1C(=O)N[C@@H]1CCCOc2c1ccc1ccccc21
",4.2484199999999985,0.729184177154,2.8674453254588284
"CC(C)Cc1nc(CNC(=O)Cc2ccccc2)no1
",2.127,0.8783605986220001,2.0383538520716
"Cc1cc(CN(C)Cc2ncnn2C)no1
",0.74352,0.7747561513529999,2.642102321502179
"O=c1cc(CNc2ccc3c(c2)OCCO3)c2cc3c(cc2o1)CCC3
",3.665,0.711695541311,2.389521797155968
"COc1cccc(NC(=O)c2ccnn2C)c1
",1.681,0.881037617723,1.842629081840556
"COc1ccccc1OCCn1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c2ccccc21
",6.1347,0.231054853983,2.3221754980174225
"COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1
",4.4934,0.410756715127,2.348219390828376
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)/C=C/c1cccc(F)c1
",3.6392,0.6430255438970001,2.783669774520233
"CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccc3[nH]c(C)nc3c2)C1
",3.90812,0.574050690921,2.9563856924361747
"COc1ccccc1CNC(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1
",4.2198,0.6456769350530001,1.976943528759412
"CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccccc1C(F)(F)F
",4.3347,0.662237736136,3.5184144797428285
"Cc1cc(NC(=O)COc2ccc3ccccc3c2C=O)n(C(C)(C)C)n1
",3.92972,0.672067321421,2.397281654145715
"Cc1cccc(NC(=O)[C@@H]2CCOC(C)(C)C2)c1
",3.13872,0.859797057811,2.53117480460358
"O=c1cc(CO)oc(CN2CCc3ccccc3C2)c1O
",1.396,0.901666948068,2.4874728512014013
"C/C(=C/C(=O)N[C@@H](CO)c1ccccc1F)c1ccc(F)cc1F
",3.357,0.807946216031,2.807218392391896
"COC(=O)C1(N(C)C(=O)c2cc([N+](=O)[O-])ccc2Cl)CCCCC1
",3.1961,0.463259842555,2.576053632392385
"COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1
",1.9026,0.7791742171510001,3.233572085674353
"CC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccccc3)no2)cc1
",3.4129,0.472325397742,3.6332960788239816
"CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21
",3.7748,0.5606552062269999,2.1135789338129936
"C=CCn1ncc(CN2CC[C@H]3[NH2+]CCC[C@]3(C(=O)OCC)C2)c1C
",0.8585200000000001,0.6218721827,4.432021510858905
"C[C@H]([NH2+]C[C@](C)(O)C[NH+](C)C)c1cccs1
",-0.732,0.633725548671,5.412395436266077
"CC(=O)NC[C@H]1CCCN(C(=O)CNC(=O)c2ccc(C)c(C)c2)C1
",1.40794,0.8556473789519999,2.4787877519120554
"Cc1cccc(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1
",5.25424,0.752620859884,1.6982883828040265
"CCn1c(=O)[nH]c2cc(-c3noc(COc4ccc(OC)cc4)n3)ccc21
",2.9871,0.557915339309,2.249291050595417
"O=C(NCc1cccs1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
",4.7374,0.449898016366,2.7209147730268324
"COc1cccc([C@H](C)CC(=O)N2CCN(C(=O)c3ccoc3)CC2)c1
",2.7664,0.821708525855,2.6518057412562013
"Cc1cc(C)cc(NC(=O)C[C@H]2SC(=S)NC2=O)c1
",2.14854,0.8416885968100001,2.854041067698315
"C[NH+]1CCN(c2ccc(F)cc2C[NH2+]C2CC2)CC1
",-0.6138,0.776770991092,4.495933558909133
"CC[C@H](c1ccccc1)c1nnc(NC(=O)C(C)(C)C)s1
",4.0646,0.892133406608,2.7406217576645258
"CCS[C@@H]1CCCC[C@H]1NC(=O)N[C@@H](c1nnc2n1CCC2)C(C)C
",3.2849,0.797579640509,3.808227908892934
"Cc1nc(CCC[NH2+]C2(c3ccc(F)cc3)CCOCC2)cs1
",2.79252,0.819560834548,3.4204676719405382
"CC1CC[NH+]([C@@H](CNC(=O)c2ccc(=O)n(C)c2)c2cccs2)CC1
",1.2327,0.852820962976,4.01666069929535
"CN(C)c1ccc(/C=N\NC(=O)Nc2cccc(Cl)c2)cc1
",3.5616,0.652937779445,1.9886474266656649
"COc1ccc(F)cc1NC(=O)N1CC[C@@H](CO)C1
",1.6804,0.8835443320649999,2.381720374385821
"CC(C)c1nnc2n1CCN(C(=O)c1ccc([C@@H]3CCCO3)s1)CC2
",3.013,0.835152439561,3.2072004609421563
"CC[NH+]1CC[C@H](CNC(=O)c2n[nH]c(C)n2)C1
",-1.23238,0.64831720859,4.8371662037600895
"CSCC[C@@H](C)[NH+](C)Cc1cncs1
",1.2994,0.803883127342,4.899441376250723
"C=C[C@@H](C)OC(=O)n1ccnc1
",1.4423,0.630586430702,3.546829247711812
"C[C@@H](C=O)Cc1ccc(Cl)cc1F
",2.8566,0.681097356691,2.705211831917195
"CC[NH+]1CCN(Cc2ccc(CNC(=O)[C@@H](C)n3cncn3)cc2)CC1
",-0.1241,0.7475040724650001,3.71038856038302
"C[C@H](NC(=O)Nc1cccnc1-n1cccn1)c1nc[nH]n1
",1.2681,0.6786920953450001,3.4180297934907315
"CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1c(C)nn(C)c1C
",3.79684,0.901131062695,2.770401087308917
"CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3F)o2)cc1
",3.5883,0.7064517681029999,1.993775192607252
"C[C@@H](Cc1cccs1)NC(=O)Nc1nnc(C(C)(C)C)s1
",3.6498,0.878014696019,2.9231594234470184
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(Cc1ccc(C#N)cc1)C2=O
",3.19508,0.836119737579,3.5779750947310074
"C=C1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1
",-1.9314,0.477412936515,5.020606226751688
"CCC[C@H]([NH2+]C1CCN(S(=O)(=O)c2cnn(C)c2)CC1)C1CCCCC1
",1.8856,0.7863004468889999,3.8308412921917516
"O=C(COc1c(Cl)cc(Cl)cc1Br)Nc1ccc(C(=O)N2CCCC2)cc1
",5.0094,0.638547560653,1.9996474193279
"COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1OC
",3.967,0.40515238908,2.3023724582000966
"CCOC[C@@H]1CCCN(C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C1
",2.4618,0.487386238975,2.8057155111093777
"C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1Br
",4.8321,0.6947143760860001,2.6681618691826556
"CCOCc1ccccc1NC(=O)C1=Cc2cc(F)ccc2OC1
",3.7767,0.881996495076,2.3266341417826606
"CCc1ccc(C(=O)N(c2ccc(C[NH3+])cc2)C2CC2)o1
",2.3931,0.916958294576,2.874196945073629
"CCOC(=O)c1c(NC(=O)c2cc(CC)on2)sc(C(C)=O)c1C
",3.2385200000000003,0.624119044186,2.4455099637533326
"CC(C)[C@H](C(=O)N1CCO[C@@H](c2ccc(F)cc2)C1)n1cncn1
",2.2144,0.8635753012720001,3.2708387041900937
"CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1
",3.9023,0.435491596732,2.04981600448159
"CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccccc1Cl
",3.9463,0.676667114808,2.2915061237813408
"Cc1cccc(OC[C@@H](C)[NH2+][C@H](C)c2cccnc2)c1
",2.48192,0.8755857438160001,3.596476399092348
"C[C@@H]1CC[C@@H]([NH2+][C@@H]2CCO[C@]3(CCOC3)C2)[C@H](C)C1
",1.7126,0.833806831488,5.62911892056948
"Cc1cc(/C=C(/C#N)C(=O)NCC(N)=O)c(C)n1-c1cccc2ccccc12
",2.75582,0.528856363042,2.4119176038342616
"CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
",4.287,0.802894426295,1.9297732251360349
"C=CCS(=O)(=O)/N=C([O-])/C(C)=C\c1ccc(F)cc1
",1.5036,0.471171330034,3.3017729254249706
"COC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
",1.24244,0.78211549241,2.1527921854027188
"CCC(C)(C)[NH+](C)CCC(C)(C)O
",0.8507,0.667063288632,4.675207244005109
"CCNC(=O)NC1CCC(OC(=O)c2ccc3c(c2)[nH]c(=O)n3C)CC1
",1.6537,0.727120004037,2.474552355638581
"O=C(Nc1ccccc1F)N1CCN(CCOc2ccccc2)CC1
",3.0542,0.8970102654000001,1.7736775796961377
"Cc1cccc(O[C@H](C)C(=O)N(C)c2ccccc2C(=O)NCc2ccccc2)c1
",4.35532,0.6121246091870001,2.4675903163272337
"CCOCc1nc(CCn2cnc3ccccc3c2=O)n(-c2ccccn2)n1
",2.1514,0.492807754921,2.5472769630491547
"C=C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2ccccc12
",1.8968,0.696897705768,5.358055965879237
"C[C@H](CNC(=O)C(=O)Nc1ccc(-n2cncn2)cc1)Oc1ccccc1
",1.7895,0.653808469014,2.605473411455605
"COCCN(Cc1ccccn1)C(=O)NC1CCCCCCC1
",3.3525,0.858237878047,2.145398096739619
"C[C@H]1CCN(C(=O)Nc2ccc3cc(Br)ccc3c2)C[C@@H]1O
",3.8369,0.783738595078,2.86986618630232
"Cc1nnc(-c2ccc(C(=O)NCCc3ncc(C)s3)cc2)o1
",2.78244,0.774053574505,2.3303111016451634
"Cn1cc(NC(=O)c2cccc(CN3CCN(c4cnccn4)CC3)c2)cn1
",1.7846,0.7355220125249999,2.2526021037621007
"CCC[C@H]1C[C@]1(O)C1(CC(C)C)CCCC1
",4.144,0.715132228876,3.982407625239892
"Cc1ccc([C@H]2[NH+]=C3[C@H](C)CCCN3C2=[NH2+])cc1
",-0.58168,0.7088273454269999,4.52827019497027
"O=S(=O)(c1ccc(-c2ccno2)s1)N1C[C@H]2CC=CC[C@H]2C1
",2.9898,0.800260758693,3.7126184117985965
"COc1ccc(OC)c(NC(=O)/C=C/c2cnc3ccccc3n2)c1
",3.2989,0.711766174827,2.116005082330489
"COCCOC1CCN(C(=O)C(C)(C)c2cccc(Cl)c2)CC1
",3.2716,0.7341270991259999,2.3298690998969107
"CCNC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
",1.64052,0.795575529966,2.2005512361766417
"Cc1cc(C[NH+](C)Cc2nc(-c3cccnc3)no2)ccc1-n1cncn1
",1.2356200000000002,0.56184792679,3.72172874064443
"CC[NH2+][C@@H](C)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1
",3.2616,0.659648676457,3.7154703348422635
"CC1=C2C(=O)N(C[C@H]3CCCO3)C(=O)N=C2S[C@@H]1C(=O)[O-]
",-0.2921,0.734735801786,4.40541628611828
"CCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
",2.24772,0.526860663007,2.9266034249292208
"COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc2c1OCO2
",0.375,0.580005624401,2.895127513358449
"Cc1ccc(S(=O)(=O)c2nc(N)sc2Cl)cc1
",2.51992,0.920048901393,2.3841134045830312
"O=C(CN1CC[NH+](CCCO)CC1)N1CCN(Cc2ccsc2)CC1
",-1.0248,0.680601556295,3.4304571371250088
"CCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1[N+](=O)[O-]
",3.73714,0.457553351748,2.023277376787604
"CN(CC1CC1)C(=O)C[NH+]1CCC2(CC1)NC(=O)N(C)C2=O
",-1.5461,0.6547493617069999,4.379704889644577
"Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(Cl)cc2)c1
",3.13674,0.693994384872,1.8297121817713524
"CCc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
",3.4089,0.783970531391,1.7580013986901868
"O=C([C@H]1COc2ccccc2O1)N1CC(c2nc(-c3cnccn3)no2)C1
",1.2924,0.691777807474,3.054829616983282
"CN(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1
",2.2525,0.84099255439,2.6418144578827896
"CCOC(=O)C[C@H](C)CNC(=O)c1cccc2cn[nH]c12
",1.882,0.8002446765979999,2.7766676822250624
"C[NH2+][C@H](Cc1ccsc1)[C@H]1CSCCO1
",0.9844,0.866607077149,4.753467443520652
"COC(=O)C[C@@H](NC(=O)c1cc2ccccc2o1)C1CC1
",2.5043,0.8568183662960001,2.6723873693176308
"CCCOc1cccc([C@H]([NH3+])Cc2cccc(F)c2F)c1
",3.2793,0.8566134008040001,3.0459918021729084
"C[C@@H](c1ccccc1)N1COc2ccc3c(c2C1)O/C(=C\c1ccc(F)cc1)C3=O
",5.355,0.536023530572,3.0374142389360648
"COc1ccccc1N1CC[C@@H](CNC(=O)c2cccc3cc[nH]c23)C1
",3.4328,0.7264834245849999,2.645394706132006
"CC(=O)Nc1ccc(CCNC(=O)N[C@@H]2CCC[C@H]2C(N)=O)cc1
",1.1407,0.634190547442,2.809290477000252
"Cc1csc([C@H](C)N(C)Cc2nc(NC3CCCCC3)c3ccccc3n2)n1
",5.332319999999998,0.5903216632230001,2.998361897633304
"CC(C)(C)c1n[nH]cc1CN1CCOC[C@@H]1C#N
",1.43158,0.8683926810299999,3.9047160353728123
"C[NH+](C)Cc1cc(-c2cccnc2)ccc1OCC(=O)N[C@H]1CCOC(C)(C)C1
",1.8457,0.752110639859,3.5799415384068123
"Cc1nc(CSc2ccccc2C(=O)NC2CCCCC2)no1
",3.73282,0.8213237742,2.2215974078762457
"CCCNC(=O)Nc1ccc(NC(=O)N2CCC[C@@H](C(=O)NC(C)C)C2)cc1
",2.9866,0.5952536514360001,2.4882780712033234
"Cc1nc(C(=O)n2cccc/c2=N\C2CCCCC2)nn1-c1ccc(F)cc1
",3.43822,0.68558802212,2.7535819036370235
"Cn1cc(C#N)cc1C(=O)OCc1cccnc1-n1cccn1
",1.83448,0.6910394739839999,2.726567045701106
"CC[C@@H](C)n1ncc(C(=O)NCc2ccccn2)c1C1CC1
",3.0565,0.880991213034,2.88633957947088
"CC(=O)NCC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-1.0625,0.657711012394,3.3117346515221233
"C[C@H](C/C(N)=N/O)N(C)C(=O)C1C(C)(C)C1(C)C
",1.652,0.34973193077,3.4454880773308534
"CCC[C@H](C)CC(=O)N[C@@H](C)c1cccc(C#N)c1
",3.56178,0.827341086526,2.808749379053518
"CN(C[C@@H](O)C1CC1)C(=O)[C@@H](Sc1ccccc1)c1ccccc1
",3.7493,0.757239465765,2.996141192877877
"Nc1cc(-c2ccc(F)cc2F)on1
",2.202,0.7623144205079999,2.321716088650719
"O=C(c1cccnc1Cl)N1CCC(CN2CCOCC2)CC1
",1.9194,0.8020384561920001,2.153566145648295
"CN1C[C@H](C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)CC1=O
",1.91618,0.912347105648,2.8719810820099685
"CSc1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
",5.4024,0.582238124841,2.129548164582225
"OCc1ccnc(Br)c1
",1.3364,0.6815763665160001,2.3857375456870957
"CC(C)CC[C@H](C)NC(=O)c1ccncc1C#CC[NH3+]
",1.2295,0.802372766106,3.49059620896814
"COCCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12
",2.6761,0.826794797575,2.9856518411540036
"C[C@@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1
",2.0763,0.704922497757,2.8237864443168883
"CCCCCNC(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]
",-0.7948,0.7223040890539999,4.497943866310797
"C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)NCc1ncn(C)n1
",1.6318,0.677765168281,2.980472538658944
"C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)N1CC(=O)Nc2ccccc21
",3.0319,0.743741013726,2.979075384200536
"CC[C@@H](CO)NC(=O)N[C@@H](C)c1cnn(-c2ccc(F)cc2)c1C
",2.45092,0.7587619979350001,3.006165030804657
"C[C@H](O)CC(C)(C)C[NH2+][C@H]1CCCOc2cc(Br)ccc21
",3.0233,0.8417956343269999,4.272665092484329
"CC[C@H](CNC(=O)C1CCN(Cc2nccn2C)CC1)c1ccccc1
",2.9421,0.824046545491,2.6591737911522486
"Cc1cc2cc(NC(=O)CN3CSCC3=O)ccc2[nH]1
",1.94772,0.912503800935,2.487442920897511
"O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC[C@@H]1c1ccccc1
",4.1044,0.702730072985,2.4488134048594907
"CC[NH+]1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1
",0.7107,0.580905002843,4.035476624880838
"O=C(CCC(=O)N1CCC([C@H](O)c2ccccc2)CC1)N1CCOCC1
",1.5976,0.8735104427860001,2.6151393296137897
"COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1
",4.10628,0.485294787762,2.5523774817479765
"Cc1ccccc1CC(=O)Nc1ccc(OC2CCCC2)cc1
",4.49762,0.844468999639,1.7825358694147069
"O=C([O-])c1cc(NC(=O)c2ncccc2C(=O)[O-])ccc1O
",-1.2335,0.709535564499,2.8775656648790644
"C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1cc(-c2ccc(F)cc2F)on1
",3.4645,0.72738659118,3.205302935812965
"Cn1ncc2c1N=C(O)CS[C@H]2c1ccc2ncccc2c1
",3.3925,0.733320420554,3.599808158875346
"Cc1cccc(OCC[C@H](C)CCS)c1[N+](=O)[O-]
",3.62812,0.454902907687,2.965471401149891
"Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1Cl
",5.46341,0.474504569558,2.922217224058169
"CC[C@@H](CS)COc1cccc2cccnc12
",3.5696,0.7960669360250001,2.7475589777206673
"O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCCO3)n1ncnc1N2
",2.4614,0.8599817838539999,3.4016052426469368
"CC(C)C[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
",2.7351,0.705637984297,2.50128144766283
"Cc1noc(CCC(=O)N[C@H](C)c2ccc(-c3ccncc3)cc2)n1
",3.25002,0.7350697904369999,2.57101584555754
"C[C@H]1C[C@H]1C(=O)Nc1ccc(C(N)=O)c(Cl)c1
",2.0334,0.868157946671,2.5974467806831663
"COc1cccc(C[NH+](C)Cc2cccn2C)c1O
",0.9542,0.853325822352,3.784257384545473
"Cc1cc(NC(=O)CC[NH+]2CCN(Cc3nccn3C(F)F)CC2)no1
",0.30392,0.751114311117,3.7925899884241585
"CCc1ccc(NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
",2.7344,0.511895852368,1.7491484268199873
"C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
",0.1912,0.7436212639319999,2.69818711025194
"CNC(=O)[C@@H]1CCCN(c2cc(C)ccc2[N+](=O)[O-])C1
",1.86562,0.680016504939,2.57496516001709
"Cc1nc(C[NH+](C)Cc2ccc(O[C@]34CCC[NH+](CC3)C4)cc2)no1
",-0.20708,0.786800465927,6.156338651673565
"C[C@@H]1CCCCN1C(=O)c1ccncc1
",2.0962,0.704358099159,2.3147696423171933
"CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(Br)s2)ccc1Cl
",3.3443,0.765507879521,2.1736226513857435
"Cc1cccc([C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)n1
",2.35332,0.872380914173,2.6987187357984244
"CCNc1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-]
",2.91732,0.6598201052839999,2.1784094767101188
"Cc1cccnc1C[C@@H](C)N(C)Cc1ccc(CO)o1
",2.53832,0.877624996107,2.9523916685085982
"C#CC[C@@H](C)OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",1.1166,0.44432419803,3.54082627289449
"CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)[C@@H]1c1ccccc1F
",3.81798,0.5045488425600001,3.273594631811406
"Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccccc1
",2.48642,0.68305207987,2.1990584527340964
"C[C@H]([NH2+]C[C@@H](O)C1CCOCC1)c1ccc(OC2CCOCC2)cc1
",1.6563,0.791465105061,3.9238326152089247
"C#CCOc1ccccc1CN1CCC(N2CCO[C@@H](C)C2)CC1
",2.3837,0.775449887358,2.8702046661181684
"Cc1occc1C(=O)Nc1scc(C2CCCCC2)c1C(N)=O
",4.04842,0.853212828595,2.4897449800744247
"CC1(C)CC[C@H](CN2CCOc3ccccc3C2)[C@@H]1[NH3+]
",1.9277,0.900893810604,3.7366043343150186
"Cn1cccc1C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
",0.3414,0.688020605239,2.4451401318785067
"CCc1ccc(O)c(NC(=O)c2ccncc2F)c1
",2.741,0.829669031427,2.031723834671107
"C[C@@H](C[NH+]1CCCC1)NC(=O)C(c1ccccc1)c1ccccc1
",2.0019,0.8418309003579999,3.57362290787641
"[NH3+]CCOCC(=O)N1CCC[C@@H]1C(=O)NC1CC1
",-1.4855,0.601409177145,3.3026215738343514
"C=CCN1C(=O)c2ccc(C(=O)OCc3cccc(C(F)(F)F)c3)cc2C1=O
",3.8444,0.428878968824,2.2342962559513744
"C/C(=C\CCCl)C(C)(C)C
",3.6077,0.417016998984,3.2139345974447444
"CC[C@H]([NH2+]C)c1ccn(Cc2ccsc2)c1
",2.2422,0.822700042808,4.17024485730448
"Cc1nn(-c2ccccc2)c(C)c1CNS(=O)(=O)c1cccc2nsnc12
",2.97234,0.5517529836330001,2.420379508291568
"CCC1CCC([NH3+])(c2nnc3ccncn23)CC1
",1.1617,0.874939020045,3.540258325400199
"N#Cc1ccncc1NCCN1CCN(c2ncccn2)CC1
",0.97738,0.8939458267749999,2.425453121390124
"CCc1ccc(NC(=O)N2CCCC2)cc1N
",2.4589,0.7703867345990001,1.9143781203020929
"Cc1cccc(NC(=O)COC(=O)c2oc(C)cc2C)c1
",3.00036,0.868539384212,2.049965105843309
"Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1cccnc1
",1.81564,0.906578258376,3.6386639631826174
"COc1cccc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)c1
",3.1278,0.8073315013979999,1.820455536481408
"C[C@@H](O)CN(C)C(=O)N[C@H](C)c1ccccc1Cl
",2.4232,0.882844598743,2.809529470988372
"Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc5c(c4)OCCO5)C3)c2)no1
",2.91712,0.5740218275010001,3.092916262066467
"CCC1(CC)NC(=O)CCN(C2C(C)(C)C2(C)C)C1=O
",2.3283,0.863410610574,3.14047869131904
"COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)c(OC)c1
",2.8761,0.502720074586,3.2217388243231886
"Cc1cc(CN[C@@H]2C[NH+]3CCC2CC3)cc(C)c1F
",1.20924,0.848013136953,4.996068623542895
"CO[C@H]1CCCN(C(=O)NCc2ccccc2OC(F)(F)F)C1
",2.9056,0.914576611362,2.6685486131239617
"CN(C)c1ccc(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
",1.281,0.816606367016,2.6175025145387565
"C[C@H]1C[C@H]1n1c(N)nc2cc(Cl)c(Cl)cc21
",3.5062,0.828757917984,3.243643379020994
"CS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)CC4CCCCC4)C3)[nH]c(=O)c2C1
",1.3739,0.7978523566760001,3.24981208249687
"O=C(Nc1ccc2c(c1)CCC2)[C@@H](Cc1ccccc1)n1cnnn1
",2.5843,0.776841232401,2.6857927686344643
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCCCCC2=O)C1
",1.8935,0.770337084843,2.893041508114587
"O=C(N[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1)[C@H]1N=NC2=C1CCCC2
",1.9798,0.849996157325,4.895139795984432
"COC(=O)c1c(NC(=O)CSc2ccc(C)cc2)sc2c1CCC2
",4.06262,0.620736659916,2.0984147044425057
"CCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
",3.8476,0.356579659695,2.127219874079046
"C=CCC(=O)Nc1c(C)cnn1C(CC)CC
",3.0672200000000003,0.761059532877,2.876597016623164
"Cc1nonc1Cn1ccc([C@H](C)O)c1
",1.28112,0.8324922197660001,3.5001823435694286
"O=[N+]([O-])c1ccc2oc(SC[C@@H]3CCC[NH2+]3)nc2c1
",1.5539,0.5263099239010001,4.095244042415905
"C[C@H]1C(=O)c2cccc(Br)c2S[C@@H]1C
",3.7621,0.693260146144,3.694780865506408
"NC(=S)Cc1cccc(O)c1
",1.2208,0.658786669154,2.0595080286049203
"C[NH+]1CCC(CCNC(=O)NCc2ccc(-c3ccccc3C#N)cc2)CC1
",2.33928,0.724036105915,3.0652622455173653
"COC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@H]2CC[C@]1(C)C[C@@]21NC(=O)c2ccccc2O1
",2.2714,0.598490341449,5.769802925203303
"O=Cc1cc(Cl)cc(F)c1O
",1.9972,0.664960418947,2.4410220869603587
"COc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)cc1OC
",4.6052,0.426956040535,2.3310908653173765
"C[C@H](Oc1c(Br)cccc1Br)[C@@H](C)O
",3.3597,0.906450443145,3.138282572476536
"C[C@H](Cc1cccs1)NC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F
",1.0492,0.861276094474,3.8222089940999537
"CCC[C@@H](C)[NH2+]CC1CCCCC1
",2.3187,0.676060954417,3.8896758770612414
"Cc1cc(C)cc(O[C@@H](C)C(=O)N(Cc2ccc(N3CCCCC3)o2)[C@@H]2CCS(=O)(=O)C2)c1
",3.86994,0.586638387199,3.4752292839429617
"O=C(C1CC1)N1CCS[C@]12C(=O)N(Cc1ccc(F)cc1F)c1ccccc12
",3.6498,0.768931129751,3.4593065784195893
"C[NH+]1CC[C@@H](NC(=O)c2nnn[n-]2)C1
",-3.1544,0.5391899295229999,6.2416992460732095
"C[C@H]([NH2+]CCCN1C(=O)COc2ccccc21)c1nc2c(s1)CCCC2
",2.462,0.792227695042,3.7322904551198612
"C[C@@H]1CCC[NH+](CCNC(=O)NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)C1
",-1.1813,0.4382846690030001,5.531030060002357
"CCCCC(=O)Nc1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1
",4.47622,0.689587136861,1.983343925712344
"O=c1c2ccsc2ncn1Cc1c(F)cccc1Br
",3.4079,0.702801571359,2.37662586660144
"COc1ccc([C@@H](C)NC(=O)CC[C@@H](C)O)cc1OC
",2.042,0.806071975941,2.609137532695588
"CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCC(C(=O)N3CCc4ccccc43)CC2)C1
",1.88,0.8300270955,3.843153545911504
"C[C@H](C(=O)NCC1CC1)S(=O)(=O)c1ccc(F)cc1
",1.5141,0.842140823565,2.4855972633126537
"CC(=C/c1cccc([N+](=O)[O-])c1)/C=N/NC(N)=S
",1.8171,0.376809319091,2.6035761795240973
"CCc1nc2ccccc2n1C1CC[NH+](CC(=O)NCC(C)C)CC1
",1.5907,0.844306404081,3.425846685797444
"O=C(/C=C/c1cccs1)N1CCN(C[C@H](O)c2ccco2)CC1
",2.2321,0.855447447089,2.919507826671609
"Cc1ccncc1NC(=O)NC[C@@H](C)Oc1ccccc1
",2.97902,0.878591419741,2.441582075966913
"Cc1ccnn1-c1ccc(C(=O)Nc2nncs2)cc1
",2.28452,0.8024749506300001,2.2377176521553626
"CC1=C(C#N)[C@@H](c2cc(I)ccc2F)C2=C(CC(C)(C)CC2=O)N1
",4.55788,0.6284708468419999,3.2638165849685485
"Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)c1cc(C#N)cn1C
",3.9407,0.7415394228669999,2.699112864124924
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1cccc(C)c1
",4.95862,0.516641107615,3.3421795290343588
"COc1ccc(N2C(N)=[NH+]C[C@]2(C)C(C)C)cc1
",0.3252,0.828613574701,3.7747508360007567
"O=C(CSC1CCCC1)Nc1ccccc1N1CCCC1=O
",3.4277,0.8860270408319999,2.1998231168021416
"CC(C)(C)N(C(=O)[O-])[C@H](C=O)Cc1ccccc1
",1.2404,0.7620634751909999,3.242542535372812
"C[C@@H]1CCCN(C(=O)Cn2cc(N)cn2)C1
",0.7238,0.815490549701,2.7483807770369233
"CC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)Oc3ccc(F)cc3)CCN2C1=O
",0.9917,0.87595166684,3.0786010671262747
"C[C@H](C(=O)N1CCCN(Cc2cccs2)CC1)[NH+]1CCCCCC1
",1.6298,0.901549303848,3.7501040067775087
"CC[C@H](C)NC(=O)c1ccc(NCC(=O)N2CCCc3ccccc32)cc1
",3.6062,0.801287538408,2.4770913704197177
"CCOC(=O)C[C@@H]1CCCN(c2ccc(Cl)nn2)C1
",2.2996,0.7951162735609999,2.7155417580336203
"CC1(C)C[NH+](CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CC[S@@]1=O
",-0.5456,0.786431878564,4.385735951965327
"Cc1ccc(C(=O)/N=C(/[N-]Cc2c(C)nn(C)c2C)Nc2ccccc2)cc1F
",4.66666,0.495095593283,3.0703332975896007
"N#CC(C#N)=c1s/c(=C/c2ccsc2)c(=O)n1-c1ccc2c(c1)CCC2
",2.47586,0.690343726144,2.949838720232892
"O=C([C@H](O)c1ccccc1)N1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",3.0733,0.8683736866859999,3.1855702466869937
"Cc1ccc([C@@H](C)NC(=O)N[C@H]2CCCCNC2=O)o1
",1.61692,0.792623208876,3.137801818409871
"CCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC
",4.856,0.61540827002,3.2862212742099883
"O=C(C[C@H]1OC(=O)c2ccccc21)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",3.6748,0.7946008638619999,3.4393692345412443
"CC(C)(COc1ccc2c(c1)OCC2=O)C(=O)NN
",0.6566,0.481839165365,2.6893740914535105
"COc1ccc(C[NH+]2C[C@@H](C)[C@@H](C)C2)cc1Br
",2.1284,0.905899417835,4.5460147858724005
"Cc1cc(C)c2c(c1)N(C(=O)C[C@@H](O)c1ccccc1)CCC2
",3.70634,0.912549468273,2.6980411870884584
"CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1
",3.5334,0.879794076575,1.481224585230084
"Cc1cccc(C)c1OCC1=C[C@@H](C(=O)NCc2cc3ccccc3[nH]2)NO1
",3.26724,0.6061300689729999,3.4106593335307402
"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCc2sccc2C1
",1.4028200000000002,0.906976306562,4.496886126967087
"CCc1ccc2c(CNc3ccc4c(c3)CC(=O)N4)cc(=O)oc2c1
",3.4621,0.701467463057,2.3891685438689496
"O=[N+]([O-])c1ccc(NNS(=O)(=O)c2ccc(Br)cc2)nc1
",2.0577,0.615350687334,2.2903940183101525
"O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)N1CCCCC1
",2.2481,0.7090842823010001,2.2321021048482748
"Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)Nc3cccc(Cl)c3)CC2)c1
",2.92192,0.7226695235330001,2.130589311765128
"Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC2)cn1
",1.96154,0.851861265432,2.208369005047554
"COc1cc([C@@H](N)C(F)(F)F)c(Br)c(Br)c1O
",3.4879,0.809384894514,3.2365542681445305
"CCN(CC)c1ccc(N2C(=O)/C(=C\C3=c4ccccc4=[NH+]C3)SC2=S)cc1
",1.3461,0.605267820933,3.3785529292780474
"O=C(NCc1ccccc1Cn1cccn1)NC[C@H]1CCC[C@H]1O
",1.8916,0.762220672404,3.0228958599754856
"CCc1ccsc1-c1nnc([C@@H](Br)CC)o1
",4.2065,0.762693127509,3.41756231549846
"CC(C)c1cc(Br)ccc1NC(=O)COc1ccc([N+](=O)[O-])cc1
",4.4982,0.553703544638,1.9572999368571509
"COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
",2.2047,0.35953091960999994,3.115597322715397
"COc1cccc([C@@H]2CN(Cc3cn(C)c(=O)n(C)c3=O)CCO2)c1
",0.6661,0.829320986527,2.8862455158872113
"CC(C)c1cccc(NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c1
",4.5028,0.765311121155,2.136360727072786
"O=C1CCC[C@@H](Nc2ccc(Br)cc2)C1
",3.3727,0.873383944385,2.539173935698232
"CCN(CCC#N)C(=O)c1occc1Br
",2.41788,0.844536455671,2.7535308673967873
"COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(-c4ccccc4Cl)o3)NC2=O)cc1
",4.5589,0.362451813738,3.245513994859988
"CC(C)(C)OC(=O)N(CC[NH3+])C1CCCC1
",1.408,0.8034425883930001,2.983792482503967
"O=C(CSc1nccn1C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",3.6777,0.6864101597139999,2.3689966391125172
"Cc1nn2c(C)c(C(=O)N[C@H](C)c3ccccc3)cnc2c1-c1ccccc1
",4.5041400000000005,0.550044097926,2.5606035001974057
"CCN(C[C@@H](C)C#N)C(=O)c1cscc1C
",2.6783,0.8030981890109999,3.293128111562861
"O=C(CN1CCN(C(=O)CC(F)(F)F)CC1)N1CCCC1
",0.7054,0.784465636093,2.1248441509361484
"CS[C@H]1CCC[C@H]1[NH+](C)Cc1noc(Cc2ccccc2)n1
",1.9592,0.889008785869,4.351122527871628
"C[C@H]1CN(C)c2ccccc2CN1C(=O)NCc1cc(C#N)ccc1F
",3.24748,0.888039050021,2.9250377237128404
"O[C@H](c1cc(Cl)ccc1Br)[C@@H]1CCOC2(CCC2)C1
",4.4852,0.8185509994679999,3.8799872495709566
"C#Cc1cccc(N(C)C(=O)c2cnc(Oc3ccccc3)cn2)c1
",3.5268,0.67131239803,2.414976236176642
"N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)[O-]
",2.54258,0.7960690437000001,2.979817203340604
"O=[N+]([O-])c1cc(F)c(NC2CC[NH+]([C@@H]3CCOC3)CC2)c(F)c1
",1.1211,0.650284253548,4.326361660461241
"Cc1nc([C@H]2CCCCN2C(=O)c2ccc(=O)n(C)c2)ncc1C(=O)Nc1ccccc1
",3.1034200000000003,0.6759803059909999,2.91151502464243
"C[C@@H](OC(=O)C1(c2ccc(Cl)cc2)CCOCC1)[C@H]1CCOC1
",3.3564,0.7748112592759999,3.4030104613269323
"Cc1ccc(S(=O)(=O)CCC#N)cc1[N+](=O)[O-]
",1.5906,0.604732025237,2.33860196645594
"CCOC(=O)C1(C(=O)OCc2ccc(C#N)cc2)CC1
",1.94478,0.608435586797,2.2552486625243056
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NCc1ccccc1OC(C)(C)C)CC2
",1.8249,0.883022241438,4.907663071363464
"Cc1nc(Nc2cnccn2)cc([C@@H]2CC[NH+](CC(C)C)C2)n1
",1.34682,0.881465799941,4.501738433354904
"Cc1cc(C(=O)N(CC2CC[NH+](Cc3ccccc3F)CC2)C[C@H]2CCCO2)no1
",2.23842,0.75401488496,3.915099650076648
"C[C@H](c1cccnc1)[NH+](C)CC(=O)NC1CCOCC1
",-0.0475,0.817629486966,3.9745249820882975
"COc1ccc(N2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)cc1
",3.4782,0.509896325037,2.032341346453407
"CCCCNC(=O)NNC(=O)c1cnc(Cc2ccccc2)s1
",2.478,0.5607470605830001,2.237537675071737
"Cn1cc(Nc2nc3ccc([N+](=O)[O-])cc3o2)cn1
",2.2131,0.573035748198,2.520930994806568
"Cn1cc(CNCc2ccccc2-n2ccnc2)c(-c2cccnc2)n1
",2.9576,0.578602780916,2.4665675514017216
"[NH3+]Cc1cc(F)ccc1N1CCc2ccccc2C1
",2.1303,0.880840235155,2.574650621846196
"N#Cc1cccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1
",3.52728,0.471477245348,2.329408737568244
"COc1ccc(N2C[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)c(OC)c1
",1.9936,0.7266929895290001,3.1386458078897146
"COc1cc(CN(CCC#N)Cc2ccccn2)cc2c1OCO2
",2.73478,0.775618184684,2.461252584209797
"Cc1cc(S(=O)(=O)NCC#N)sc1Br
",1.6209,0.868879616474,2.9605620825736345
"NC(=O)[C@H]1COCCN1C(=O)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
",1.5216,0.9138049561,3.3335081765979666
"C[C@H]1CCC[C@H](C(=O)N[C@@H](CO)c2ccco2)C1
",2.2555,0.864335188416,3.2950007533509935
"c1cncc(C[NH+]2CCN(c3nc4nonc4nc3N3CCCCCC3)CC2)c1
",0.6933,0.702614913848,3.6597519241737446
"COc1ccc(F)c(NC(=O)C(=O)NC[C@H](C2CCCCC2)[NH+](C)C)c1
",0.9824,0.66696527707,3.4356056373060966
"CS(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1
",-0.3007,0.834928416586,3.485118682377779
"O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(F)cc1
",4.0928,0.727099007762,2.0144313113260086
"O=C(CCc1cccnc1)Nc1nc2c(s1)C(=O)CCC2
",2.6284,0.938933166788,2.3058806948331783
"COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
",2.9984,0.571701694907,2.452738434457263
"Cc1ccnc([C@@H](O)[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.0268200000000003,0.925812847195,3.674821357552585
"Cc1ccc2sc(N(Cc3cccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C
",4.13754,0.405542069646,2.4464258244488555
"Cc1cccn2c(=O)c(C(=O)OCC3(CC#N)CC3)cnc12
",1.8536,0.809316373063,2.7481077203645623
"COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(Cc1ccccc1)C2
",4.0776,0.774918477096,2.2299628849149453
"Cn1nccc1[C@@H](O)C[NH+](C)C
",-1.402,0.619397364914,4.65041530540412
"CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1O
",3.6166,0.433676614143,2.501421758083991
"CN1C[C@H](NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CCC1=O
",1.4461,0.7856986194910001,4.134240092374263
"Cc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(F)cc2)cc1
",3.5197199999999995,0.843962632026,3.418495209130551
"Cc1cnc(S(=O)(=O)[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc1
",1.92502,0.798836804476,3.384217478357103
"Cc1cc2c(=O)n(Cc3cccc(Cl)c3)cnc2s1
",3.46812,0.708536836531,2.1284053537809267
"Cc1ccc(C(=O)CCN2CCOCC2(C)C)cc1F
",2.81772,0.78850612295,2.4247784527340954
"C/C(=N\NC(=O)c1ccc(Cl)cc1)c1c([O-])n(-c2ccccc2)c2ccccc2c1=O
",3.8717,0.380897145993,2.5071753819240747
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
",4.5578,0.736617432333,2.5775483911942008
"N/C(=N/OC(=O)c1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
",3.2253,0.254795599016,2.1200627204670006
"Cc1cc(C)c2c(c1)c(C)cc(=O)n2[C@@H](C)C(=O)Nc1nc(C)c(C(=O)OC(C)C)s1
",4.4565800000000015,0.5651365945579999,3.090320954317863
"O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(C(F)(F)F)cc1
",3.8812,0.65486532086,2.1665594270935973
"C[NH+]1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1
",0.90869,0.77179444962,3.5378335589091323
"CCOC[C@H]1CCCN(C(=O)c2ccc3c([O-])[nH]c(=S)nc3c2)C1
",2.25469,0.860861883269,3.3727096305654864
"O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H](Cc1ccccc1)n1cnnn1
",3.8879,0.5049055091369999,2.5235735380577573
"CC[C@H](C)c1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
",3.82692,0.7545098996590001,2.9031466588253743
"Cc1nn(C)cc1[C@H](C)NC(=O)c1ccnc(N(C)C)c1
",1.68052,0.936599718057,2.8237118735377638
"Cc1ccc(CN2C[C@H](C(=O)N(C(C)C)C3CC3)CC2=O)cc1
",2.74292,0.8339086224760001,2.680343942794289
"Cc1cc(NC(=O)NC2CC[NH+](CC(N)=O)CC2)n(Cc2ccccc2)n1
",-0.10608,0.586920865863,3.3397263614384216
"C[C@H]1C[NH+](Cc2ccccn2)CC[C@@H]1NC(=O)C1=CCCCO1
",0.6854,0.8742308383159999,4.657107338463527
"NC(=O)[C@H]1CCCC[NH+]1CC[S@@](=O)c1cc(Cl)ccc1Cl
",1.0237,0.844591447123,4.816478674737728
"C[NH2+][C@H]1CCN(c2ccccc2OC)[C@@H](C)[C@@H]1C
",1.4917,0.8877499159379999,4.102073567830632
"CCONC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
",2.78534,0.682805855858,2.220663945206743
"C[C@@H](CCCO)NC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",2.093,0.847286893127,2.7450191900391445
"C[NH2+]CC1(CN2CC[NH+]3CCCC[C@@H]3C2)CCCC1
",-0.507,0.732585698583,5.538042933575918
"C[C@@H]1CN(C(=O)NCc2cccc(OCC(F)F)n2)C[C@@H]1C
",2.5229,0.907239153755,3.425863253381194
"CCn1ccnc(ON)c1=O
",-0.4843,0.6080768730789999,2.8424341824510755
"CON(C)S(=O)(=O)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1
",3.17542,0.6831366552570001,2.135589104848276
"Cc1cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)n([C@@H]2CCS(=O)(=O)C2)n1
",2.93516,0.479745790222,3.2280890294688422
"C[C@H](NC(=O)CSCc1ccncc1)c1cccc(-n2cccn2)c1
",3.3779,0.6944073251880001,2.7163937170011643
"Cc1ncccc1NC(=O)C(=O)NC[C@@H]1CCCc2ccccc21
",2.56482,0.851065957596,2.70653186153145
"Cc1cc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)/C=C/c2ccccc2)CC3)no1
",3.05062,0.659299488658,2.6997692774063062
"CC(C)(C)OC(=O)C1CCC([NH2+]C[C@@H]2CC(=O)Nc3ccccc32)CC1
",2.5763,0.809914623652,3.777642149424116
"Nc1c(Br)cc(C(=O)[O-])cc1Br
",1.1573,0.8002474699850001,3.097917740067887
"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1Cl
",4.3129,0.579924280515,2.0919169441897143
"C[C@@H](NC(=O)NCc1ccc(CN2CC[NH+](C)CC2)cc1)c1nncn1C
",-0.2942,0.673619311274,3.6676843774127255
"FC(F)(F)c1ccc(SCCC2OCCCO2)nc1
",3.3456,0.7820089164949999,2.669559199934774
"CC(=O)Nc1c(C)cc(C(c2cc(C)c(NC(C)=O)c(C)c2)c2ccco2)cc1C
",5.61028,0.566346924387,2.620165402344196
"C[C@H](N[C@H](C)[C@@H](C)N1CCOCC1)c1ccc2[nH]c(=O)[nH]c2c1
",1.616,0.789887915704,3.5229790509072245
"CCCn1nnnc1CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C
",0.406,0.698603403131,3.280896098331061
"CCN(c1ccccc1C)[C@@]1(C[NH3+])CCCCC1(C)C
",3.40222,0.878874792002,3.7877246005765306
"CS(=O)(=O)Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1
",4.4858,0.623961211249,2.206145551734385
"CC(C)c1cccc2cc([C@@H](C)O)c(Cl)nc12
",4.0649,0.784462720725,2.812615137709747
"C=CC[NH+](CC(=O)[O-])[C@@H]1CCCOC1
",-2.0138,0.552662341699,5.525610607019955
"CN(C)c1ccc(CNC(=O)CNC(=O)[C@@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1
",-1.0227,0.5898586927880001,3.0927849882729346
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccccc1OC(F)F
",2.6556,0.7661183581700001,2.5150594834599413
"CC/C(=C\c1cccc(C(F)(F)F)c1)C[NH3+]
",2.7407,0.822257681716,2.9768887257955594
"CSCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@H](C)[C@H](O)C1
",1.6963,0.7787481610070001,3.1548905648285466
"Cn1c(=O)n(C)c2cc(CNC(=O)C[C@@H]3CCc4ccccc43)ccc21
",2.6133,0.78479839361,2.722653142503601
"COC(=O)c1ccc(OC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1
",1.0438,0.353906447436,2.9804336985801445
"Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCC[C@@H]3CCCC[C@@H]31)OCC(=O)N2
",3.0594200000000003,0.777047642596,3.7045587460054796
"C/[NH+]=C(/NCc1cccc(CO)c1)N[C@H]1CCC[C@H](C)C1
",0.5032,0.492216406301,3.6889007423517017
"O=C(NCc1ccc(F)cc1)c1ccccc1-n1cnnn1
",1.7314,0.8018415755380001,1.9474142225713715
"C[C@H](c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccc2C#N)CC1
",2.74468,0.626365719137,2.749647914896652
"O=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(I)cc1
",2.6553,0.480501639657,2.2532398407032406
"CC(C)Oc1ccccc1C(=O)NC(=S)N1CCCCCC1
",3.3645,0.850729499205,2.03412757554904
"CCOC(=O)[C@H]1[C@H](c2ccc(Br)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F
",2.5754,0.728717081072,3.5871433920013747
"COc1cc(NC(=O)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(OC)cc1Cl
",3.2366,0.787091731662,3.1261847535809704
"C[C@@H]1CN(c2nc([O-])c3c(n2)C[NH+](CC[C@@H](C)c2ccccc2)CC3)C[C@@H](C)O1
",1.2986,0.834694841906,4.887141461352562
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)NCC1CC1
",2.9381,0.8672165874259999,2.4598833320761084
"CN([C@@H]1CCC[NH+](C)C1)[C@@]1(C[NH3+])CCCC1(C)C
",-0.2139,0.742737143273,5.868409950876157
"CC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21
",2.4646,0.766484568899,3.3761336865417384
"CC(C)Oc1ncccc1CNC(=O)N(C[C@@H]1C[C@@H]1C)C(C)C
",3.4448,0.819681654054,3.2118456293846807
"C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12
",4.7904,0.493213965173,3.1452177081480865
"C[C@@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@H](O)c1ccc(Br)cc1
",4.9883,0.443048807978,3.0073446665821963
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NS(=O)(=O)N(C)C
",1.8451,0.927682430893,3.4698023550368102
"CN(C(=O)c1ccccc1NC(=O)[C@@H]1CCCS1)C1CCCCC1
",3.9254,0.868520002949,2.7875679819327885
"O=C1COCc2ccccc2N1
",1.1553,0.630630446941,2.2053288141550897
"COc1ccc([C@@H](C)[NH2+]Cc2ccc(F)cc2)cc1
",2.6589,0.875138495191,3.1063417580336203
"CCc1ccccc1N[C@@H]1c2ccccc2C(=O)N1Cc1ccco1
",4.6087,0.709191754756,2.695537236495369
"CC1=N[C@H](C)C(C=C(C#N)C#N)=C1
",1.7493599999999998,0.568301362669,4.325730073675437
"Cc1ccccc1CC(=O)N1CCC[C@@H](c2nc(O)cc(-c3ccncc3)n2)C1
",3.50132,0.723297811637,2.94232128914388
"O=C(NCc1ccccn1)N1CCCC[C@H]1CCc1ccccc1
",3.7785,0.882820207612,2.4475705444651736
"COc1cccc(CCC(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c1
",3.3519,0.78077515707,2.7786708407227336
"O=C(C/C=C/c1ccc(F)cc1)N1CCC[C@@H](COc2ccccc2)C1
",4.5466,0.729084262115,2.5810064470226948
"CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NCc1ccco1
",1.9176,0.8192160341429999,2.2709632271268685
"CC[C@H]1CCCC[NH+]1CC[C@@H]1CCC[C@]1(NC)C(=O)OC
",1.1552,0.7321750729530001,5.245241201403293
"CC[NH2+][C@@H](C)c1ccc(-c2ccc(Cl)s2)cc1
",3.7128,0.844429765659,3.4907234989137614
"CC(C)c1nnc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)o1
",3.9284,0.315204417224,2.59055125604995
"CCOc1ccccc1C(=O)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1
",0.5847,0.690153831663,3.0984867805254734
"CN(Cc1ccc([N+](=O)[O-])o1)Cc1cc(Br)cs1
",3.6438,0.603545440202,2.6286489644534523
"Cc1cc(C)c(CNC(=O)C(=O)c2c(C)nn(C)c2C)c(C)c1
",2.4613,0.696019044595,2.3543301891150694
"COC(=O)C1CCN(c2ncnc(Nc3cc(Cl)ccc3Cl)c2N)CC1
",3.4986,0.7472140469670001,2.32570240832562
"O=C(CSc1n[nH]c(N/N=C/c2cccc3ccccc23)n1)Nc1cccc(Br)c1
",4.8972,0.189865175523,2.426213368402527
"Cc1cc(C)nc(SCC(=O)N2CCN(C)C[C@@H]2c2ccccc2)n1
",2.7008400000000004,0.619894863571,2.7069491066626323
"CCn1c(=O)oc2ccc(C(=O)Nc3cc(C)ccc3C)cc21
",3.48354,0.787418617024,2.019224147973833
"Cc1ccc(C[S@@](=O)Cc2ccc(S(=O)(=O)N(C)C)o2)cc1
",2.28722,0.8097963489229999,2.9724741204138088
"CC(C)c1cc2[nH]ncc2cc1O
",2.3919,0.7007568986210001,2.4319397500088265
"Nc1ccc([N+](=O)[O-])c(-c2ccccc2F)n1
",2.3781,0.637624155936,2.205707825703076
"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Cn1cncn1
",2.51472,0.933454736031,2.576180461468549
"Nc1ccc(C(=O)N/N=C2\CCSc3ccc(F)cc32)cc1
",3.0378,0.653611995221,2.4147980824614823
"Cc1noc(C[S@](=O)c2cccc(F)c2)n1
",1.82492,0.8264144531990001,3.126242315498459
"Cc1oc(-c2ccccc2)nc1CC(=O)NCCS(=O)(=O)N1CCc2ccccc21
",2.70122,0.6255332861590001,2.366340937926026
"CC[C@H](C(=O)Nc1nnc(C2CC2)s1)c1ccccc1
",3.5478,0.892921287551,2.5624431578087723
"Cc1cnc([C@@H](C)NC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)s1
",3.00292,0.8383944830850001,3.1100077756243567
"O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
",2.7205,0.336485580648,2.159767419374633
"Cc1ccc(-c2n[nH]c(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)n2)cc1
",3.32322,0.547808713891,2.4439801185193493
"Cc1n[nH]c(C)c1CCCNC(=O)c1cn(C2CCC([NH3+])CC2)nn1
",0.70624,0.67939777118,3.2550280509112044
"COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C\c1ccc(F)c(C)c1
",4.65022,0.610503366237,2.275190376448137
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH2+]CCCN1CCCC1=O)C2
",1.7771,0.770862859303,5.179527465743093
"CC[C@@H](NC(=O)COc1ccc(OC)cc1)c1ccccc1
",3.3415,0.8369938618,2.054435219314908
"CCC[NH+](Cc1cncn1C)CC1CC[NH2+]CC1
",-0.8116,0.714470958523,5.5551016330059495
"Cl/C=C/C(Cl)(Cl)Cl
",3.1091,0.495470017877,4.165780147610051
"C#CCNC(=O)c1ccc(NC2CCSCC2)nc1
",1.7521,0.828269380254,2.6596760763916496
"CC(C)[C@@H](CO)NC(=O)C(=O)Nc1ccc(OC2CCCC2)cc1
",2.0796,0.69814304641,2.6426155534398017
"Cc1ccccc1C[C@@]1(CO)CCC[NH+](C2CCN(CCc3ccccc3)CC2)C1
",2.9020200000000003,0.732572007773,3.9156011896227585
"N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)C=C(C1CC1)C1CC1
",4.03118,0.7411362519570001,3.6732140435566105
"Cc1nnc([C@@H](C)Sc2cccc(Cl)c2)o1
",3.88472,0.754066006565,2.8218853924215352
"CCCCN(C)S(=O)(=O)c1cc(F)c(F)cc1F
",2.5245,0.776530350283,2.1786638711637654
"Cc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)cc1
",4.14952,0.815262898901,2.7729594292887634
"O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
",3.1028,0.887157229341,2.513929483459941
"CCCCN(C(=O)Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1
",3.1981,0.7839542288500001,2.650207178168591
"C[C@H](C(=O)Nc1c(F)cccc1F)[S@](=O)Cc1ccccc1F
",3.3798,0.888618658219,3.0304439278603987
"Cc1cc(N2C[C@H](C)Cc3ccccc32)[nH+]cc1N
",2.72162,0.845899462744,3.8323750913669534
"CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1
",4.9906,0.50713286235,2.848486809093925
"Cc1cc(=O)[nH]c(-c2ccc(N[C@H](C)c3nc4ccccc4[nH]3)nc2)n1
",3.18972,0.519161517215,3.0570734834599436
"COCCn1ccc(NC(=O)C(=O)N2CC=C(c3ccccc3Cl)CC2)n1
",2.4373,0.797815255624,2.6431353524474126
"CC[C@@H](CC1CCCC1)C(=O)Nc1ccc(OC)c(NC(C)=O)c1
",4.1986,0.755121769596,2.528178125196405
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
",3.0346,0.917740246573,3.0361651632960625
"COC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(SC(C)C)cc2)C1
",2.6522,0.844441991472,4.003136645562783
"Cc1cc(CC(=O)NCCc2ccc(F)cc2C)no1
",2.3319400000000003,0.912676338682,2.1213781580288025
"CN1C(=O)[C@@](C)(C(=O)N2CCCCCC2)Sc2ccccc21
",2.9164,0.7412154989030001,2.8196681154510284
"Cc1ccc(N2CCC[C@H](NC(=O)C[NH+](C)C3CC3)C2=O)cc1
",0.28372,0.83932126954,3.8232689622010563
"CC(=O)Nc1ccc(N2C[C@@H](C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1
",3.5358,0.7417123184540001,2.7754187852317895
"O=C(NCCC(=O)N1CCCCC1)Nc1cccc(N2CCCCCC2)c1
",3.5911,0.8094287056370001,2.001656633697808
"C[C@H](Cl)[C@H](C)c1ccc(F)c(Br)c1
",4.319,0.669736931045,3.0789316230595802
"Cc1cc(N2CCC([NH+](C)CCc3ccccc3Cl)CC2)nc(C)[nH+]1
",1.89214,0.8887532984090001,4.464808044907485
"C[C@@H]1SCCC[C@H]1[NH2+][C@@H]1CCCc2sccc21
",2.9730000000000003,0.863669873795,4.854366569833119
"Cc1ccc([C@H](C)CNC(=O)[C@@H]2CCCN2C(N)=O)cc1
",1.7578200000000002,0.892455407153,2.7745971879750435
"Cc1nccc(-c2cccc(NC(=O)c3ccc(C)s3)c2)n1
",4.0742400000000005,0.7637245288050001,2.0844266538900538
"COc1ccsc1CN1CCO[C@@H](c2nccs2)C1
",2.7867,0.8635059064939999,3.3076621792790415
"COc1ccc(CCC(=O)NCc2cc(-c3cc4ccccc4o3)on2)cc1
",4.3454,0.497186855052,2.1974471319046884
"O=C([O-])[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
",1.4268,0.926833166967,3.116368255840113
"CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)N(CCC#N)CC(F)(F)F)C1
",2.57568,0.7399921162469999,3.340847810524936
"CC(C)(C)C(=O)N1CCN(C(=O)Nc2cccc(OC3CCCC3)c2)CC1
",3.7302,0.853008028328,2.1878785934169684
"COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccon1
",1.8074,0.766212577324,2.8520547159473058
"CC[C@@](C)(NCC(=O)N(C)OC)c1nc(C)cs1
",1.68612,0.806417949941,3.5904617661420426
"Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1C
",4.63664,0.680616367014,2.197259415701806
"Cn1cccc1[C@@H]1CCCN1C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1
",4.51808,0.6301245476699999,2.738251199759439
"CN1C(=O)NC2(CC[NH+](CCSc3ccccc3)CC2)C1=O
",0.3778,0.636539778409,4.113476977556665
"CC(=O)Nc1ccc(C[NH+]2CCC[C@@H](C)CC2)cc1
",1.8499,0.860843324577,4.004947603905587
"O=C(Nc1ccc(Oc2ccccc2)nc1)C1CC[NH+](Cc2ccncc2)CC1
",2.7025,0.677180498627,3.1288214510382195
"Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F
",2.6361,0.782942949416,1.950066581840556
"CC(C)(O)CCn1cc[nH+]c1CO
",-0.0445,0.7114093007310001,4.408943486272562
"C[C@H]1CN(c2nc(Cl)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
",1.234,0.500881904842,3.437671133317353
"COC(=S)N(C)c1cc(Cl)cc(Cl)c1
",3.3609,0.695524035396,2.6240818330933866
"COc1cccc(CN2C(=O)C([O-])=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c1
",3.4779,0.5403460761,2.9825325056229883
"O=C(NC1CCCC1)[C@H]1CCCN1C(=O)c1ccccc1OC(F)F
",2.9514,0.8780949017120001,2.564374675460032
"COCCn1/c(=N/C(=O)c2ccc3nccnc3c2)sc2cc(F)ccc21
",3.1726,0.5358690596410001,2.4638478553291456
"Cc1cscc1CNC(=O)c1sccc1N
",2.63022,0.879107185475,2.6876469368867926
"CCc1noc(CC)c1CNC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
",3.2419,0.8607810643070001,4.357134576498112
"CCC[NH2+]C[C@@H](Cc1csc(C)n1)c1cccc(Cl)c1
",3.4046199999999995,0.76482412055,3.7557071254201078
"CC(=O)O[C@@H]1CC[C@@]23C(=O)O[C@]4(CC[C@]2(O)C1)[C@H]1CC[C@@H](C(=O)[O-])[C@@]1(C)CC[C@@H]34
",1.1013,0.693594400308,6.267249742814566
"CNC(=O)[C@@H]1CCCCN1C(=O)c1ccoc1
",1.0203,0.845105612197,2.6586533066060696
"Cc1ccc(C[NH+](C)CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1
",1.11902,0.6401569050829999,3.905721275742648
"O=Cc1ccc(OCCC(=O)N[C@H]2CCc3cc(Cl)ccc32)cc1
",3.7251,0.7899733671889999,2.5690616274177387
"CCOC(=O)Cc1cccc2ccc(OC)cc12
",2.954,0.7683150174009999,1.7175991363991532
"CCN1C(=O)C[C@H](C(=O)[O-])[C@H]1c1ccccc1C1CC1
",1.2234,0.8377272089219999,3.4945491410871945
"COc1cc2c(cc1OC)C(=O)N[C@@H](c1cc(Cl)cc(Cl)c1O)N2
",3.5703,0.752217216504,2.990153357426859
"O=C(NC[C@H]1COc2ccccc2C1)c1ccc(F)cc1
",2.8068,0.935392466478,2.337110121364139
"CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
",2.4624,0.8069548077840001,1.8703998191339901
"CC(C)[C@@H](C[NH2+]Cc1ccccc1)N1CCCC1
",1.8704,0.818534740959,3.4436164259053577
"CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
",3.2647,0.6726716566680001,3.1313381671800835
"CC(C)N1CCC[C@H](O/N=C(/N)Cc2cccnc2)C1=O
",1.3123,0.5091616526680001,3.368928699174214
"C[C@@H]1CCNc2cc(F)ccc2[NH2+]1
",1.2247,0.585817911855,4.327364026749391
"COC1CC[NH+](CCNC(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)CC1
",-0.7086,0.627614367174,5.010631793569426
"[NH3+]CC1(N2CCc3sccc3C2)CCC1
",1.2708,0.8134025835400001,3.5096994873191223
"Cc1cccc(NC(=O)c2sc3c(c2C)[C@H](c2cccc(O)c2)CC(O)=N3)c1
",5.44644,0.537721717748,3.2185680644622554
"Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(C)(=O)=O)cc1
",3.11114,0.770719990618,2.1750378582502212
"CC[C@H](NC(=O)c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
",3.1449,0.915753092194,4.238307972571373
"COc1ccc(-c2noc(Cn3cnc(C4CCC4)cc3=O)n2)cc1
",2.6177,0.7088346331730001,2.3934358515612573
"O=C1CCN(Cc2cc(=O)n3ccccc3n2)c2ccc(F)cc2N1
",2.1824,0.780145611468,2.494416620792027
"Cc1cc(C(=O)N2CCC[C@@H]2C[NH+]2CCCCC2)c(C)n1-c1ccccn1
",2.1625400000000004,0.902923542572,3.858243233940813
"COc1ccc([C@H](CNS(=O)(=O)c2cc(Br)ccc2F)N2CCOCC2)cc1
",2.9486,0.663990052895,2.6657034101292467
"CC(C)c1nc(C2(NC(=O)c3ccn(-c4ccccc4Cl)n3)CCCC2)no1
",4.2314,0.665492694319,2.7664577369703562
"CNS(=O)(=O)[C@H]1CCN(Cc2cc(Cl)ccc2F)C1
",1.6026,0.927190534548,2.874147280716066
"Cc1ccc(C(=O)N[C@H](C(=O)N2CCc3ccccc3C2)C(C)C)cc1
",3.3343199999999995,0.902622829311,2.354695679455729
"CCn1nc(C)c(Nc2ncnc3c(C)n(C)nc23)c1C
",2.24856,0.8004925454039999,2.8421656363472887
"CS(=O)(=O)Cc1nc(CN2CC[C@H](C[NH+]3CCCCC3)C2)cs1
",0.5784,0.8235994699570001,4.20045403270438
"C[C@H](Nc1ccc2nnnn2n1)c1cccc(OC(F)F)c1
",2.2938,0.780438395742,3.0277802742599618
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnnn2-c2ccc(O)cc2)c1
",2.8409,0.554643451579,2.7843106638908117
"Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4c(C)ccc4C)cc3)CC2)c(C)c1C
",4.78294,0.5022372454039999,2.487286370481636
"CCc1[nH+]ccn1CC1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
",4.2093,0.607890995853,2.867716686227107
"C[NH+]1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)CCc1cccnc1
",2.6052,0.860321719746,4.1994047077447245
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(SCc3cccnc3)cc2)C1
",2.1693,0.782601654718,3.6657652811730985
"COc1ccc(O[C@@H](C)C(=O)Nc2cccc(SC)c2)cc1
",3.8231,0.797330706564,2.1914681154510287
"CCc1cccc(NC(=O)c2cncc(Br)c2)c1
",3.6588,0.914960553537,1.8131674621910108
"CCn1ccnc(NCc2ccc(OC)c(OC)c2OC)c1=O
",1.9011,0.845131800643,2.29011549412768
"CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCC[NH+](Cc2cnc(N)nc2)C1
",2.7197,0.514241659924,4.254865252275336
"COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1
",3.71374,0.741421043726,2.445671951614409
"CCCC(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2CCCC[C@@H]2SCC)C1
",3.141,0.7589177344589999,3.477621525014257
"Cc1nnnn1-c1cc(NC(=O)C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)ccc1F
",-0.76988,0.635595987751,3.999682160680632
"CC[NH+]1CCN(c2ncc(C(=O)NCc3ccccc3OC)c(C)n2)CC1
",0.44842,0.788718927173,3.1987041836162438
"C[C@H](NC(=O)[C@@H]1C[N+](C2CCCCC2)=C[C@H](C(=O)NC(C)(C)C)C1=O)c1nc2ccccc2[nH]1
",2.8859,0.461500961415,4.285027234261735
"C[NH2+]CCCNCc1cccc(Br)c1
",1.122,0.745007948887,3.049470201076754
"CCc1nn(CC)c(CC(=O)[C@@H]2CSCCS2)c1Cl
",3.079,0.825321059394,3.679909634182628
"O=C(c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCCCC1
",4.7093,0.495593742026,3.7285272206555433
"CNC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2c(C)nn(C(C)C)c2C)CCO1
",4.22864,0.636782911706,3.2804573234377687
"CCC(=O)c1ccc(OC(=O)c2ccccc2-c2cncnc2)cc1
",3.9555,0.38802537866,2.0815396977151046
"O=C(NCc1cc[nH+]c(N2CCCCCC2)c1)N[C@@H]1CCCC[C@@H]1CO
",2.2314,0.754335997715,3.901582198427727
"COc1ccc(NC(=O)N[C@@H](C)c2nc(C)cs2)cc1OC
",3.35142,0.8690522831049999,2.4917843095689154
"CS(=O)(=O)C[C@@H](Br)Cc1cccc(F)c1F
",2.3154,0.8007602555009999,3.030187810003953
"COc1cc(OC)c2[nH]c(C(=O)N[C@H](C)c3ccncc3)cc2c1
",3.0711,0.7466765093100001,2.721771395271368
"Cn1nc(-c2ccccc2)cc1C(=O)NCC1(c2ccc(F)cc2)CC1
",3.6878,0.742654212164,2.209108283642454
"Nc1ccc(Cl)cc1CN1C(=O)CCCc2ccccc21
",3.7917,0.8318605712520001,2.0371428512014003
"COc1ccc(C(=O)Cn2nc(-c3ccc(SC)cc3)ccc2=O)cc1OC
",3.5323,0.438961167178,2.1488392876032663
"O=C(NCc1ccnc2ccccc12)c1ccc2nncn2c1
",2.2075,0.6313733044259999,2.3039144336073183
"CNC(=O)c1[nH]nc2c1CN(c1ncnc3sc(C)c(C)c13)CC2
",1.95354,0.747420521062,2.9952321252569867
"Cn1cc(C(=O)Nc2ccccc2OC2CCCC2)ccc1=O
",2.959,0.934992873147,2.0766474652815248
"COc1cc([C@H]2CC(=O)[C@H]3C(=Nc4ncnn4[C@H]3c3ccc(C)cc3)C2)cc(OC)c1OC
",4.05072,0.566174688916,3.672319200330128
"O=C(Nc1nccs1)[C@H]1CCC[NH+]1C1CCC(c2ccc(O)cc2)CC1
",2.5609,0.771106207244,4.228817825958092
"Cc1c2c(cc3c1O/C(=C\c1cccc(Br)c1)C3=O)CN(Cc1ccncc1)CO2
",5.12082,0.485157448047,2.8236883563456185
"C[NH2+][C@@H](c1cc2c(s1)CCCC2)c1cc(C)c(F)cc1F
",3.49612,0.8736216451019999,3.729937825640968
"O=C(c1ccnc(OC2CCC2)c1)N1CCOc2cc(F)ccc21
",3.1912,0.855391369665,2.4189899946254703
"CC(C)NC(=O)C[C@@H](C)NC(=O)C(=O)Nc1ccc(F)cc1F
",1.3227,0.7209335765260001,2.5886032474240874
"CCc1ccc(C(=O)Nc2cc(C(=O)OC)ccn2)o1
",2.2759,0.866515755889,2.1147418942925373
"C=CCO[C@@H](C)C(=O)N[C@H](C)c1nc2ccccc2n1CC
",2.8245,0.7946820902989999,3.041307893986492
"COC[C@H](C)N1C[C@@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O
",2.4064,0.817887530088,3.3409805664224286
"Cc1ccc(CCCC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)s1
",3.38502,0.887466143784,2.906556463144671
"C[C@H](NC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccccc1
",4.0884,0.592981014994,2.9241718849336333
"CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1
",5.4973,0.694181649385,2.2743868849149433
"Cc1nn(C)c(C)c1C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-0.36256,0.756914202086,3.773351911597896
"CC(C)C[C@@H](C)[NH2+]CC(=O)N(C)C
",0.0726,0.6674420785949999,4.184030932816297
"CC(C)=C[C@@H]1[C@H](/C([O-])=N/S(=O)(=O)c2ccc3c(c2)OCCO3)C1(C)C
",2.1437,0.465599364806,3.8531091725758113
"CCOc1cc(/C=C/c2nc3ccc(OC)cc3s2)ccc1OC
",4.8826,0.612683758625,2.1436481886054017
"CC[C@H](C)C(=O)NCCc1cn2c([nH+]1)CCCC2
",1.3433,0.851365894623,4.09558456025969
"CC1(C)CCC[C@H]1[NH2+]CC(=O)N1CCCCC1
",1.141,0.7977391478910001,3.856385998913762
"COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1
",3.6222,0.454187157349,3.2718253782270894
"CCOc1ccc(N(C)C(=O)CCc2cccc([N+](=O)[O-])c2)cc1
",3.5891,0.560675901488,1.991449336711028
"CON(C)C(=O)C[NH+]1CC[C@@H](C)C[C@H]1c1ccco1
",0.6553,0.8298272104699999,4.880862051981521
"C[C@H]1CN(C(=O)c2csc(C#CCO)c2)[C@@H](C)CO1
",1.3413,0.798012222797,3.7153567475920894
"Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",5.25802,0.492330895947,2.7627511009407133
"CCc1c[nH+]c(N)nc1N[C@H](C)c1nnc(C(C)C)o1
",1.7198,0.868627916324,4.22462613903807
"COc1ccc(CCC(=O)Nc2ccc(C)cc2C)cc1OC
",3.89194,0.8510464098980001,1.6472277537430653
"C[C@H](NC(=O)C[NH+]1CC[C@H](C)[C@@H](O)C1)c1ccc2ccccc2c1
",1.3026,0.801844942888,4.2694317692697545
"CC(C)CCNC(=O)[C@@H]1CC(=O)OC12CCCCC2
",2.4147,0.795894492305,3.455580774768169
"Cc1cc2c(N3CC[C@@]4(CCCN(CCO)C4=O)C3)ncnc2s1
",1.81092,0.924237101116,3.7093118555277327
"O=C(NCc1ccn(C2CCCC2)n1)Nc1cncc2ccccc12
",3.8681,0.735707741379,2.4086466623720693
"CC(C)c1nc(C(=O)N[C@H]2[C@H]3OCC[C@@H]3[C@H]2[NH3+])n[nH]1
",-0.9443,0.687951847336,4.800947033708207
"CC1(C)C[NH+](Cc2cc3ccccc3nc2N2CCOCC2)CC[C@]1(C)O
",1.6372,0.869786726521,4.163308838003308
"C=Cc1ccc(C(=O)F)cc1
",2.4393,0.5914007643320001,2.3334403362972296
"CCOc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
",1.514,0.48409617986,3.779803106588908
"COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1
",2.8984,0.834347063962,2.643756683485032
"COc1ccccc1[C@@H](CNC(=O)Nc1ccccc1N1CCCCC1)[NH+]1CCCC1
",3.227,0.630952541374,3.5518804854262362
"CC1(C)S[C@H](c2ccc(Cl)cc2Cl)N[C@H]1C(=O)[O-]
",2.2255,0.91249365637,3.878931394065294
"C[C@H](Sc1ccccn1)C(=O)N[C@@H]1CCc2ccc(F)cc21
",3.505,0.857994548421,2.9486253142711245
"O=C(Nc1nnc2n1CCCC2)c1cc(-c2cccnc2)on1
",1.9167,0.79788383042,2.593089320485147
"Cc1cccc(NC(=O)N2CCC(C[NH+]3CCCC3)CC2)c1C
",2.22604,0.8836788827399998,3.307297814931877
"CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/Nc1ccc(Br)cn1
",3.87102,0.806930951135,2.412340719719396
"COc1cc(NC(=O)N[C@@H](C)CCSC)c(OC)cc1Cl
",3.6203,0.779744909741,2.595196893780677
"CC(C)[C@]1(O)CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C[C@H]1C
",1.5988,0.872617858045,3.607408505791208
"Cc1cccc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)C[NH3+])n2)n1
",1.52754,0.8867741306270001,3.4617692583419397
"CC[C@H](CCO)CNc1ccc([N+](=O)[O-])cc1C
",2.72372,0.574800064784,2.7105778375706144
"Cc1cccc(N2CCN(C(=O)c3c4c(nc5ccccc35)CCC4)CC2)c1C
",4.30274,0.632563969478,2.2023989874552914
"Fc1nc(F)c(F)c(NCCC(F)(F)F)c1F
",3.0023,0.661715391781,2.888348050372024
"Cc1cc(Cl)c2c(c1)[C@@H]([NH2+]Cc1ncccc1F)CCCO2
",3.15982,0.929641679636,3.8168681863478735
"C[C@@H](C#N)CNC(=O)c1ccccc1-c1ccccc1C#N
",3.11476,0.926900708244,2.5693162544088453
"O=C(C(=O)N1CCN(c2ccc(Cl)cn2)CC1)N1CCCC1
",1.006,0.734225529819,2.150635445098846
"COC(=O)[C@H]1CCN(C(=O)CCc2ccc(F)cc2F)c2ccccc21
",3.5909,0.764527359146,2.7372743938919757
"COc1ccc([C@H](C)[NH2+]Cc2cnn(C)c2C)cc1F
",1.70082,0.911610843744,3.638158446730378
"O=C(Cn1nnc(-c2ccccc2F)n1)NC1CCCC1
",1.538,0.934940839999,2.135879433799131
"S=c1sc(SCc2ccccc2)nn1Cc1ccccc1
",5.01469,0.463310956903,2.0683456055438327
"Cn1ccnc1[C@@H](NC(=O)[C@H]1COc2ccccc2C1)c1ccccc1
",2.877,0.783340545158,2.929587664014772
"COc1cc(OC)cc([C@H]2CCN(C(=O)[C@@H]3CCO[C@H]3C)C2)c1
",2.4447,0.854852302702,3.3908931337474626
"COc1ccc(-c2cc(C(=O)NNC=C3C(=O)Nc4ccc(Br)cc43)[nH]n2)cc1
",3.0754,0.34604890077100003,2.510318860353477
"C[C@@H](Cc1cccs1)[NH+](C)C1CCN(C(N)=O)CC1
",0.7369,0.854884337491,4.2745689391740935
"COC(=O)[C@@H]1CCN(c2cc(CSC)ccn2)C1
",1.9439,0.7836165084550001,2.73359270505607
"CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccccc4CC)c(C)c23)CC1
",2.92932,0.633087519053,3.37318816511744
"C[NH+](CC(=O)Nc1ccc2[nH]c(Cc3ccccc3)nc2c1)[C@@H]1CCS(=O)(=O)C1
",0.794,0.565934599846,3.88173642712936
"CC(C)(CC(N)=O)C[C@@H]([NH3+])c1ccc(F)c(Br)c1
",2.1629,0.860831978717,3.7459132595953983
"[NH3+][C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
",2.1829,0.8726937737289999,3.767482520344787
"Cc1ccccc1OCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]
",-0.91448,0.806953493972,3.215146343884397
"CC1(C)OC[C@H]([C@@H]2O[C@@H](OC(=O)c3ccccc3)[C@H]3OC(C)(C)O[C@@H]32)O1
",2.2399,0.7636162297300001,3.873591283988538
"NS(=O)(=O)NCc1ccc(OCC(F)(F)F)cc1
",0.9208,0.855883377341,2.1475500413765314
"CC(C)CC(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
",1.1529,0.832634319253,3.828843948915355
"C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)S(=O)(=O)Cc1nccn1C(F)F
",2.371,0.8056792907100001,3.88209134967489
"Cc1nnc(NCc2ccccc2OC(C)(C)C)c(C#N)c1C
",3.75452,0.90363309675,2.447229882863944
"CC1(C)C(C(=O)NC[C@@H](C(=O)N2CCOCC2)c2ccccc2)C1(C)C
",2.4274,0.879342781637,2.8520014661251647
"CCc1nnc(NC(=O)CCn2cncn2)s1
",0.7208,0.861644667277,2.4091259224998964
"Nc1ccc(-c2nnc(SCC(=O)c3sc4ccccc4c3[O-])o2)cc1
",3.5821,0.311500017302,2.749148874079045
"O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ccccc1Cl
",4.1473,0.840865299128,1.7086820054074108
"COc1ccc(OC)c([C@@H]2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)c1
",3.3122,0.781022757281,2.9870678019881485
"C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",4.0803,0.7833143298909999,3.29189475957138
"CC[C@@H]1CN(Cc2cccc(OC)c2O)CCN1CC(F)F
",2.5621,0.873449256413,2.912888975394893
"COc1ccc(C(=O)C2CCN(C(=O)CCc3ccccc3Br)CC2)cc1
",4.5118,0.6062252067939999,1.9804098779219377
"Cc1cc(CS(=O)(=O)[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)no1
",3.23182,0.850689976585,2.8800726205681304
"CSCc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)ccc1F
",1.015,0.913179067629,2.9070262669483444
"Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2ccc(F)cc2Cl)s1
",4.3654199999999985,0.8308155841600001,3.1268950944909046
"CCCCn1nccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
",1.2658,0.794632600573,3.1063224125405835
"O=C(NCCOc1ccccc1F)c1ccc(Oc2ccccc2)cc1
",4.4268,0.613360389974,1.6850240238766163
"CC[C@H]1CCCCN1C(=O)C(=O)Nc1ccc(OC)cc1
",2.4248,0.869738032702,2.3843991033463148
"C[C@H]1C[C@@H]([NH3+])CN([C@@H](C)CCc2ccccc2)C1
",1.96,0.8709199140970001,3.6805482646632113
"COCC[NH+](C)Cc1cc(C(=O)OC)sc1C
",0.50422,0.770817622712,4.1116041009204505
"C[C@H](NS(=O)(=O)CCC(C)(C)C)c1ccc(-c2cccnc2)cc1
",4.1652,0.820809848883,2.6920960147695165
"Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)N3CCC[C@H](C)C3)n12
",4.15836,0.613737164684,2.963066077291794
"CC1=C(C(N)=O)[C@@H](c2ccccc2OCc2ccc(Cl)cc2Cl)n2nnnc2N1
",3.3331,0.6301435150029999,3.1945000749921797
"CCn1nc(C)c(S(=O)(=O)[N-]c2ccc(C(F)(F)F)nc2)c1C
",3.3277400000000004,0.8343333758239999,3.5272855485097736
"Cc1ccc(-c2cc3cccnc3n2CCC(=O)[O-])cn1
",1.54672,0.733338627411,2.7919313127398624
"Cc1cc(/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)c(C)n1-c1ccccc1F
",4.89851,0.6805006123909999,2.8933941439522783
"CCCc1nc(Cn2ccc([C@H](O)CC)c2)cs1
",3.3888,0.851141304944,3.237964650757428
"CC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)N[C@@H]4CCc5ccccc54)c(=O)c3s2)CC1
",2.3977,0.544928942524,3.1311865183240712
"CCCNC(=S)NCc1ccc(F)cc1
",2.1998,0.771891331279,1.7325836682544669
"CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OC)CC2)cc1
",3.3554,0.710686195612,2.4043047445773365
"O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1cccc(C(F)(F)F)c1
",3.0188,0.8080159571109999,2.543886893012111
"COc1ccc2ccccc2c1/C=N\NC(=O)COc1ccc(C)cc1
",3.68592,0.530950363295,1.9397470279251987
"CC[C@@H](C)N(Cc1cccnc1)C(=O)c1cccc(-n2cnnc2)n1
",2.4982,0.6902711408609999,3.074088922480616
"O=C(NCc1ccoc1)NC[C@@H]1CCOC1
",1.1153,0.815502245722,2.8806400896392117
"Cc1ccccc1C[NH+]1CCC(NC(=O)NC2CCCCCCC2)CC1
",2.9544200000000003,0.754135455266,3.1610859671964544
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@H]2C[C@H]2c2cnn(C)c2)s1
",1.04122,0.629387276079,4.04471204208645
"C[C@H](NC(=O)N[C@H]1CCC[C@@H]1CO)c1noc(Cc2ccccc2)n1
",2.1816,0.747961908626,3.3818612241692065
"O=C(NCCc1ccc(Cl)cc1Cl)c1ccccc1O
",3.6715,0.880536435687,1.7519751360507776
"C[S@@](=O)c1ccc(CNC(=O)NC[C@H]2COc3ccccc3O2)cc1
",2.0632,0.8595609535009999,3.0520960504038666
"CNC(=O)NC(=O)CNc1ccc(F)c(NC(C)=O)c1
",0.6516,0.6630905323640001,2.0590106671863087
"c1ccc(Nc2cncc([C@@H]3CCCN(c4ncccn4)C3)n2)nc1
",2.7892,0.781310609495,3.042149384019078
"COc1ccc(Br)c(C=O)c1NC(C)=O
",2.2286,0.8604491360750001,2.4412077341885325
"CCOc1cccc(C2Nc3cccc4cccc(c34)N2)c1O
",4.4803,0.638559906391,2.4554651461081622
"OCc1cccc2c1ccn2Cc1ccc(Cl)cc1
",3.8353,0.7452915331919999,1.8770511812867559
"O=C(CCc1ccc(F)c(F)c1)NCCc1ccccn1
",2.6513,0.885196605679,1.8821905435090915
"CCC[NH2+]Cc1ccc(C(C)(C)C)cc1
",2.4575,0.7284537180990001,3.2026122932879693
"C[C@H](CCC1CCCC1)NC(=O)NNC(=O)Nc1ccccc1
",3.3812,0.6155169701600001,2.5584344522848
"Cc1ccccc1NC(=O)CSc1nc2nc(N3CCCC3)sc2c(=O)n1C
",3.02942,0.5040583294550001,2.390565813893432
"CN(CCCNC(=O)c1nc2ccccc2s1)C(=O)c1ccccn1
",2.5834,0.688843239607,2.2256416207920267
"COCCn1c(CNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21
",1.7364,0.730963337468,2.271765724281474
"COc1cc(C(=O)N[C@H](C)C(=O)N2CCOCC2)ccc1C
",0.98072,0.91315023934,2.3664561885096465
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O
",1.6488200000000002,0.385343149656,4.095617386617682
"Cc1c(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C
",1.65272,0.578536599929,3.4343723304155804
"CCOC(=O)c1ccc(N(C)C[C@@H]2COc3ccccc3O2)nc1
",2.5345,0.7848825591320001,2.7404990856117184
"COc1cccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(C[C@H]2CCCO2)C4)c1
",4.233219999999998,0.5836765307339999,3.1500852360602187
"CC(=O)C1=C(C)C(C(=O)CSC2CCCC2)=N[C@@H]1C
",2.9799,0.769257566163,3.652793730420207
"CC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)c1
",4.3898,0.665514243902,2.0634031459441657
"Cc1cccc(CNC(=O)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)c1
",1.99342,0.720295581075,2.0321411859863154
"CCOc1ccc([C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2)cc1
",3.1788,0.8560798683509999,2.2794771757676346
"Cc1ccc(NC(=O)CSc2nnnn2-c2ccccc2C)c(Cl)c1
",3.66334,0.672195812667,2.0383723629372064
"CCCCOc1ccc(NC(=O)CNC(=O)NC)c(C)c1
",2.04142,0.676224292924,1.893961922819436
"CC1(C)CCC(CNC(=O)C2CCN(C(=O)C(C)(C)C)CC2)CC1
",3.6037,0.834223661059,2.3818197862385397
"COC[C@@H](O)CN(C)C(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
",1.46702,0.847779233474,3.0757524111166514
"CC[NH2+][C@@]1(CO)CCC[C@H](Oc2cccc(COC)c2)C1
",1.4688,0.8084426063850001,4.051593819274778
"Cc1cc(C)c(C#N)c(SCc2nc([C@@H](C)OCC(C)C)no2)n1
",3.97902,0.676524947792,3.279871539245041
"CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](C(=O)Nc3ccccc3C(F)(F)F)O[C@@H]2O1
",3.0404,0.7885344345540001,3.94001027502224
"O=C(COC(=O)CC1=c2ccccc2=[NH+]C1)Nc1cccc2ccccc12
",0.2763,0.658308347847,2.920511940416405
"CCCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]c1=O
",3.4091,0.7125813511579999,2.2013378498969107
"CC1(C)C(Cn2c(CCl)nc3ccc(Br)cc32)C1(C)C
",5.2198,0.664586114256,2.7942986691214813
"O=C(CSC1CCCC1)N1CCC(c2nc3ccccc3s2)CC1
",4.6781,0.758517362164,2.3634750575111454
"COc1ccc(Oc2cc(CNC(=O)c3ccc[n+]([O-])c3)ccn2)cc1
",2.4459,0.544171875625,2.321132874079046
"C[C@H]1CN(Cc2cc([N+](=O)[O-])ccc2O)CC[NH2+]1
",0.0679,0.604865309769,3.806790496911274
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Br)n1
",2.0351,0.6549196890300001,3.0782451600170897
"Cc1ccc(-c2nn3c(C(C)C)nnc3c3ccccc23)cc1S(=O)(=O)N1CCN(CCO)CC1
",2.67492,0.437709122382,2.6483000767753424
"CCn1nnc2cc(C(=O)Nc3cc(F)c(OC)c(F)c3)ccc21
",2.9903,0.789240983449,2.2243313114527066
"CC(C)(C)C(=O)CCc1ccncc1
",2.6294,0.7323893256399999,2.0524008286071176
"COc1cc(OC)cc(-c2nccnc2N)c1
",1.743,0.877418241446,2.1265444664559414
"Clc1ccc(CNc2cccc3cccnc23)o1
",4.0933,0.7400697651360001,2.1780191995768217
"CC1CCN(c2ccc(CNC(=O)NCCn3cccc3)c[nH+]2)CC1
",2.0379,0.8477087817,3.3131840075148933
"CCC[C@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)C(=O)OC
",2.393,0.81913122989,2.856107919988196
"C[C@@H](CC(=O)[O-])CC(=O)NC(=O)NC[C@]1(C)CCCO1
",-0.4525,0.713200379944,3.9672452250032784
"Cc1c(C(=O)NC[C@@H]2CCC[NH+]2CC(C)C)cnn1-c1ccncc1
",1.00882,0.8350061648199999,4.242062030902243
"COCCSc1ccc([C@@H](C)NC(=O)c2ccc[nH]2)cc1
",3.2442,0.599939288289,2.7031059221207574
"OCC1CC[NH+](Cc2ccccc2NCc2ccc(Cl)o2)CC1
",2.3323,0.7600838115909999,3.5991450542597114
"COc1cccc(/C=C(/C(=O)O[C@H]2CCC[C@@H](C)C2)n2nnnc2C)c1
",3.11012,0.5971507903850001,3.418586154002736
"NC(=O)[C@H]1CCC[NH+](CCCNc2ccc([N+](=O)[O-])cc2)C1
",0.177,0.389254772913,4.107931198709268
"CC(=O)N1CCN(c2ccccc2C[NH+]2CCNC(=O)CC2)CC1
",-0.7401,0.801537330932,3.762054269558207
"CCOC(=O)[C@@]1(C)CCN(C(=O)Nc2ccc3c(c2)COC3)C1
",2.5238,0.868361041407,3.0086679326505887
"C[C@H]1CC[C@@H]([NH2+][C@@H](CO)c2ccccc2F)C1
",1.6111,0.8284545853919999,4.329135223679273
"CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
",2.9038,0.8596576667229999,1.915419549552148
"Cc1nnc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)o1
",0.00742,0.8812975716310001,3.5715847955982687
"Cc1n[nH]cc1CN1CCO[C@](C)(c2cnn(C)c2)C1
",1.1992200000000002,0.925346729468,3.896974331897841
"C=CCO/C([O-])=C1/C(C)=NC2=NC(=O)NC(=O)[C@H]2[C@H]1c1ccc(C)cc1
",1.59212,0.662125027416,4.239756995998578
"CC(=O)c1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1C
",3.54484,0.671766665959,2.3360447357529903
"CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12
",4.8523,0.546945266735,5.131984897506351
"CCCCOCC(=O)N1C[C@H]2CC[C@@H]1C[NH+](Cc1ccccc1)C2
",1.509,0.776036725805,4.876864199616398
"CC[NH2+][C@@H](CCS(C)(=O)=O)C1([NH+](C)C)CCCCCC1
",-0.3895,0.652918343911,4.830103481695413
"CC[C@@H](CS)CN1CC[NH+]2CCCC[C@@H]2C1
",0.6954,0.70237445583,5.376153948290728
"Cc1cc2nc(SCC(=O)NCCC3=CCCCC3)[nH]c(=O)c2[nH]1
",2.65842,0.424396529746,2.8107920013144323
"C[C@@H](NC(=O)CCCN1C(=O)CNC1=O)c1cc2ccccc2o1
",1.942,0.7969071014929999,2.80962727762431
"CN[C@@H](c1ccc(F)cc1C)C(C)(C)[NH+]1CCCCCC1
",2.63212,0.869418212648,4.098950935383359
"O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1nn(Cc2ccccc2F)cc1Br
",2.1038,0.752764856514,3.589796537621337
"CCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2ccc(=O)n(C)n2)o1
",2.5491,0.8659946367389999,3.4007589040955444
"CCCC(=CC(=O)Nn1cnc2sc(C)c(C)c2c1=O)CCC
",3.67154,0.7982231419779999,3.001805707039768
"Cc1ccc(C(=O)/C(C#N)=C/c2ccccc2OCC(=O)[O-])cc1F
",2.0527,0.458784330848,2.6315896977151034
"Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccc1Br
",4.0761,0.777572471226,1.9043264583174155
"Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=[NH+]/CCN1CCN(C(=O)c2cccc(F)c2)CC1
",0.89112,0.29850645964,3.0932441327193976
"C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)Nc2ccccc2)C1
",3.3701,0.734624114385,2.7414744935227287
"O=C(c1ccc(I)cc1)N1CCN(Cc2ccccc2)CC1
",3.2492,0.719483180115,1.6818731168021408
"CC(C)Oc1cccc(C[NH+](C)Cc2ccc(C#N)o2)c1
",2.15338,0.887583442701,3.938472636592728
"CCCC1=C2[C@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccccc1
",3.34038,0.904147754189,3.9028584346593935
"Cc1c(Cl)ccc2sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)nc12
",4.87972,0.38019379157,2.638715697216196
"O=C(CSc1cc(-c2ccccc2)ncn1)N1CCCC1
",2.8581,0.6383663771060001,2.05239349636269
"CC(C)c1c(Cl)ncnc1N1C[C@H]2CCC[NH+]2C[C@H]1C
",1.5092,0.8479462674789999,5.076517266900485
"C[C@@H](CNC(=O)[C@H](C)NC(=O)Nc1ccccc1)Oc1ccccc1
",2.7803,0.720106325194,2.5660124101005093
"Cc1ccc(-c2noc(C[NH+](CCO)C(C)C)n2)cc1
",0.83062,0.833190873687,3.7190532069701376
"COc1ccc2[nH]cc(C(=O)CNc3nc(C)cs3)c2c1
",3.23622,0.698768657844,2.360734389662939
"Cc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)c(C)c1
",3.09084,0.664543326729,2.8978718675948425
"CSC[C@@H](C)C(=O)Nc1ccc(Nc2ccccc2)nc1
",3.7628,0.827603890658,2.527871306736144
"Cc1ccc(OCC(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cc1
",2.66442,0.650792844072,2.2727586481228053
"Cc1cc(=O)n(C)cc1NC(=O)[C@H](C)OC[C@H]1CCCO1
",1.21632,0.89685601875,3.196365357736317
"COc1cccc(/C(C)=C/C(=O)N(C2CC2)[C@@H](C)CS(C)(=O)=O)c1
",2.5226,0.707220308439,3.0807534229863
"Cn1c(=O)c(C(=O)Nc2ccc3c(c2)OCCO3)nn(-c2ccc(Cl)cc2)c1=O
",1.6081,0.703892760786,2.2775797432848286
"O=C1/C(=C\c2ccc(Br)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
",4.3561,0.30986645844300004,2.4360431383584498
"CC(C)[C@](C)(C[NH3+])N1C[C@H]2CCC[NH+]2C[C@@H]1C
",-0.6056,0.708062125116,6.237050132994777
"COc1cc(C)[n+](C)c(C)c1
",1.13654,0.5568934290850001,2.7720788508860887
"Cc1ccc2nc(SCc3cc(C)no3)n(C)c(=O)c2c1
",2.8306400000000003,0.545918431927,2.3056738681505533
"Cc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3cnccn3)CC2)n1
",2.65682,0.7111689610999999,2.5313649102313995
"Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)cc2)cc1
",4.09152,0.567035777159,1.9394635931777504
"Cc1cccc(CN(C)c2ccc([C@@H](C)O)c(Cl)c2)n1
",3.73312,0.905192889213,2.7396059991779294
"O=c1ccc2cc3c(-c4ccc(F)cc4)coc3cc2o1
",4.3453,0.466469184516,2.1857664451484364
"O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)N1CCC[C@H](CCO)C1
",1.8741,0.858884054637,3.2652901098025837
"C[NH2+]C[C@@H](C)[C@@H](C)[NH+]1CCC(C(C)(C)C)CC1
",0.5452,0.732281528125,5.643111396067781
"CC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@H]2c1cccc(Cl)c1
",1.9168,0.8628604670899999,3.781304290937344
"CC[NH+](CC)CCNC(=O)N1CCC[C@@H](OC)C1
",-0.2685,0.712573475569,4.017894496911273
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",0.35132,0.666942280599,3.661668926937226
"C[C@H]1CCC[C@@H](NC(=O)CS(=O)(=O)c2ccc(O)cc2)[C@@H]1C
",2.1068,0.891397301302,3.120207960563937
"CS(=O)(=O)c1ccc(CBr)c(Cl)c1
",2.6384,0.779419668539,2.103953777158148
"CC[NH2+]CC/C=C(/C)c1ccccc1
",2.0633,0.687524253805,3.3300728933844463
"C=CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1
",4.7185,0.459475094035,3.1549282516045363
"CC[NH2+][C@H](c1cccc(C)c1)[C@@H](C)c1ccncc1
",2.81812,0.868607753952,3.7663014500594354
"CC(C)Oc1ccc(C(=O)N2CCOc3ccccc3C2)cn1
",2.9036,0.8669623454359999,2.1694691436032034
"O=C(NC1CCCCC1)C1CCN(C(=O)c2cc3cc(Cl)cnc3[nH]2)CC1
",3.5174,0.824558757728,2.420386908583584
"O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@H]1c1nnc2n1CCCC2
",4.166,0.82079093352,2.8424950219214815
"CCCOc1cccc(NCc2ccc(Cl)s2)c1
",4.8024,0.7848351881119999,1.946347674512623
"CCC[NH+]1CCCN(C(=O)Nc2ccc(Br)nc2C)CC1
",1.68502,0.8167080883679999,4.206473158105114
"COC(=O)c1ccc(C[NH+](CC(=O)[O-])C(C)(C)C)cc1
",-0.5935,0.761604949836,3.8744812755996207
"COc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1
",2.7174,0.779711311634,1.972356770648295
"Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1F
",3.28642,0.521898545234,2.790637595247148
"CC[C@H](COC)NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",0.4221,0.738077169983,5.531257621788469
"Cc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)cc1-n1cnnn1
",1.60412,0.8323840417199999,3.0699773071752645
"COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)NCc1ccco1
",3.07802,0.6941123274619999,2.1055162911216967
"C[C@H](Cc1nnc(SCc2cc3c(cc2Br)OCCO3)o1)c1ccccc1
",5.2418,0.464354373686,2.9641916422997365
"O=C([C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(CCc2ccccc2)CC1
",3.7469,0.550322863292,2.6321875906081798
"O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",3.4304,0.648385330039,2.188377127011321
"O=C(NCCCN1CCOCC1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
",1.5168,0.658060727421,3.049132837804243
"CC(=O)N1CCC[C@@H](c2ccc(N3CCOCC3)cn2)C1
",1.6441,0.837211551372,2.7616309284259284
"Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)c(C)c1
",3.35814,0.66696956232,2.1096031215857387
"CC[C@H](CC#N)Nc1c(F)cccc1F
",3.06898,0.81864508875,2.854112362331156
"C#CCN1CCC([NH2+][C@@H](C)c2c(C)noc2C)CC1
",1.01344,0.8354586251880001,4.257829808348086
"C[C@@H](C(=O)N(Cc1cccs1)Cc1cccs1)n1cccn1
",3.7961,0.668119600112,2.9509600819522683
"Cc1ccc(F)cc1-c1cc(Cl)ncn1
",3.24452,0.681515287914,2.102463888034686
"C[NH+]1CC[C@H]2CN(C(=O)CCc3nc(-c4ccncc4)no3)C[C@H]21
",-0.1904,0.86928111641,4.303902682092471
"Clc1cc2c(c(C[n+]3ccccc3)c1)OCOC2
",2.5423,0.7749785733110001,2.7695347293300863
"C/[NH+]=C(/NC[C@@H]1C[NH+](C)CCN1C)N[C@@H](C)c1ccc2c(c1)CCCC2
",-1.2993,0.421719066373,4.906375340242088
"Cc1c2c(cc3c1O/C(=C\c1ccc4c(c1)OCO4)C3=O)CN(Cc1ccc3c(c1)OCO3)CO2
",4.420719999999998,0.497707812787,2.9472859821321222
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)NNC(=O)c1sccc1C
",1.30372,0.6207506570229999,3.037953308310984
"COCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(Cl)cc2)n1
",2.0522,0.81536026737,3.0778466147883083
"Cc1ccc(-c2nc(NC(=O)c3cccc[n+]3[O-])sc2C)cc1
",3.31264,0.582644821594,2.4250685303702824
"COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2O)c2ccccc12
",4.2128,0.425100993008,2.3261350664334572
"CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3)S2)cc1
",4.0655,0.768418143433,2.75834388481279
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCCNc2ncccc2C(F)(F)F)C1
",0.8771,0.578198554116,4.015797053748348
"CN1N/C(=C\C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CC2)CC1=O
",2.5233,0.816796425554,3.53424027994668
"COc1cc(C=O)ccc1OC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
",4.43572,0.273063178214,2.3051886985088164
"O=C1/C(=C/c2cccc(Br)c2)Oc2cc(OC(=O)C3CC3)ccc21
",4.3807,0.428185995116,2.343452939736624
"COc1c(C[NH2+]Cc2ccc3c(c2)OCO3)c(C)nn1C
",0.72942,0.896696108,3.328225158893708
"C[C@@H](c1ccccn1)[C@@H](O)c1sccc1Br
",3.7427,0.90898901646,3.3254517511140187
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2[nH]1
",3.3499,0.8357843692270001,2.796374941595081
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2ccc(OC)c(OC)c2)C12CCC2
",2.0662,0.838258985938,4.65108071650114
"Cc1n[nH]cc1CNC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1
",0.72792,0.8764498657200002,3.2208445693356134
"CCN(CC)C(=O)CCNC(=O)Cn1ccc2ccccc2c1=O
",1.3762,0.842894835807,2.1029067419923138
"Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2C)cc1
",3.93844,0.860877452417,2.1979859430656656
"O=C1CN(C(=O)Cn2nc(-c3cccs3)oc2=O)c2ccccc2N1
",1.5501,0.774914666724,2.5445608515612577
"COc1cccc(CN(C)C(=O)NCc2nnc3n2CCC3)c1OC
",1.5831,0.867309930406,2.4184629371517232
"O=C(CNS(=O)(=O)CCC1CC1)Nc1cccnc1
",0.7396,0.785359511693,2.244758667762543
"O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)Nc1cccc(Br)c1
",4.9578,0.364786843184,2.353858013705814
"CCC[C@@H]1CCc2nc(NC(=O)CN3C(=O)NC(=O)C3(C)C)sc2C1
",2.317,0.785666939955,3.2489369157916532
"COC(=O)c1cc(NC(=O)[C@H](C)[NH+](C)C)cc([N+](=O)[O-])c1
",-0.1471,0.4609766407500001,3.447617180862017
"CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccco3)[C@@H]4C2=O)cc1
",1.8408,0.741860030377,4.764012228002982
"C[C@@H](C(=O)NCc1cccnc1)[C@H]1Sc2ccccc2N(Cc2ccc(F)cc2Cl)C1=O
",4.8341,0.536595949948,3.2447707155411663
"C[NH2+][C@]1(C(N)=O)CC[C@H](n2nc(C)c(Br)c2C)C1
",0.40474,0.8652075519519999,4.5822640863729855
"Cc1ccccc1NC(=O)[C@@H](C)Nc1ccc(OC[C@@H]2CCCO2)cc1
",3.99192,0.761476457572,2.640805380613962
"Oc1ccc(C[NH+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc1
",1.9008,0.867332902517,3.787091516084721
"[NH3+]CCc1ccc(OC[C@H]2CSc3ccccc32)c(Cl)c1
",3.3927,0.8984105060950001,3.3996299195986914
"CNC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
",2.9355,0.6966782921269999,1.8601534748969115
"C[C@@H]1CCN(C(=O)CSCC(F)(F)F)[C@H]2CCCC[C@@H]21
",3.7091,0.769745951069,3.637354105062324
"CC(=O)N1CCN([C@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1
",1.3045,0.890630875983,2.4611688090658426
"O=C(CSCc1ccc(F)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
",4.40529,0.535371092128,2.89574814836276
"C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)Cn2c(=O)oc3cc(Cl)ccc32)C1
",1.315,0.75077072911,4.181603913806796
"CCS[C@@H]1CCCC[C@H]1NC(=O)NCc1ncc(-c2ccccc2)o1
",4.2051,0.7787168827050001,3.2310564297505486
"Cc1nc(-c2cccc(C(=O)Nc3ccn(CC[NH+](C)C)n3)c2)cs1
",1.71182,0.712278412023,3.0678163499361237
"C[C@H]1CCC[C@@H]([NH+]2CCC(=O)[C@H](C)[C@@H]2C)[C@@H]1C
",1.6934,0.743386875544,5.34482473757936
"O=C(NC1CCN(c2cccc[nH+]2)CC1)C1(c2ccc(Br)cc2)CCC1
",3.4701,0.813499938387,3.214944566386737
"Nc1nc(N)nc(CSCc2cccc(F)c2)n1
",1.6085,0.879975413946,2.318299588887843
"COCCn1nc(C)c(CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)c1C
",2.71624,0.764144840298,4.576727748270545
"C[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-]
",0.4063,0.6537825224889999,4.124852929349375
"CCc1nn(C)cc1CNC(=O)NCc1nnc2ccccn12
",1.0246,0.7461330986,2.615984528218588
"C[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)c1ccccc1
",2.3218,0.900686646089,2.1299774834599425
"CCn1cc[nH+]c1CN1CCN(C(=O)c2ccc(-c3cnco3)cc2)C[C@H]1C
",2.3236,0.682154196472,3.7662302737016793
"CCCC(=O)N1CCC(C(=O)N[C@H]2C[C@](C)(OC)C2(C)C)CC1
",2.3449,0.84521258558,3.464046621940513
"C[C@H](C[C@H](O)c1cscc1Br)c1ccccc1
",4.7378,0.826384027537,3.2841181268370114
"COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)cc(Cl)c1OC
",3.71308,0.631729415868,2.2765519773539684
"CCC(=O)N1CCC(N(Cc2ccccc2)c2ccc(OC)cc2)CC1
",4.1028,0.754999876816,2.0224436433098147
"C/[NH+]=C(/NCCc1c[nH]c2ccc(OC)cc12)N1C[C@@H]2CC=CC[C@H]2C1
",1.273,0.445955852962,3.991126732840684
"Cc1cc(Cl)ncc1NC(=O)NCCc1cccc([N+](=O)[O-])c1
",3.3158199999999995,0.4888039554150001,2.1880065998969105
"CN(Cc1[nH+]ccn1C)C(=O)c1ccc(Br)cc1N
",1.4561,0.87754308034,3.5340054524002564
"[NH3+][C@H]1CCC[C@@H](OCc2ccc(F)cc2Cl)C1
",2.5488,0.887201929666,3.6281258191447048
"NS(=O)(=O)c1ccc(CCNC(=O)CCC2=c3ccccc3=[NH+]C2)cc1
",-1.6624,0.574792752045,3.0667764749106468
"C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)c1ccccc1
",4.4186,0.5108869473,2.2754633020090616
"COc1c(Cl)cc(Cl)cc1C[NH2+]CC(C)(C)NS(C)(=O)=O
",1.3932,0.7838996926270001,3.4421680959566463
"CCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O
",2.9757,0.491356662705,2.2540187676750705
"Cc1nonc1OCCNc1nc(-c2cccnc2)nc2c1C[NH2+]C2
",0.29792,0.629967264252,3.5662955189209264
"O=[N+]([O-])c1ccc(Sc2nnc(C3CC3)n2C2CC2)c(Cl)c1
",4.2032,0.5799324105070001,2.5136900658878933
"COc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(C)cc3)n2)cc1
",3.13732,0.68106152171,2.417240021768368
"N#C/C(=C\c1cccc2[nH]ccc12)C(=O)NCc1cccnc1
",2.78628,0.570630060666,2.3486224365788857
"C[C@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccsc1
",3.6171,0.912862987592,2.63781324129293
"CC(C)CCCNC(=O)NC1CCN(C(=O)c2ccccc2F)CC1
",3.1657,0.764184804998,2.0203090383744438
"N#C/C(=C\c1cccc2c1OCO2)C(=O)Nc1cc(Cl)ccc1Cl
",4.26778,0.6281438668680001,2.374466288152915
"CCN1C[C@@H](CN(C)Cc2nnnn2C2CC2)Oc2ccccc21
",1.7273,0.810945127203,3.0911960755782726
"CS[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3F)on2)C1
",3.4946,0.915717537284,3.188840698886509
"CNC(SCc1cc2c(cc1Cl)OCO2)=C(C(C)=O)C(C)=O
",2.9109,0.483242944428,3.0186972033406025
"CC1(C)CCSC[C@H]1[NH2+]CCc1ccncc1
",1.7192,0.889637046075,4.21269115982428
"CCc1ccc(S(=O)(=O)CCC(=O)N2CCC(c3nn(C)c4ncccc34)CC2)cc1
",3.1007,0.58058491851,2.4949954868191804
"Cc1cccc(C)c1NC(=O)C[S@](=O)Cc1c(F)cccc1Cl
",3.98334,0.8523624984649999,2.745658228508578
"CCCn1c(NCc2ccc(OC)cc2)nc2c(C)nn(C)c2c1=O
",2.46912,0.744925156417,2.3204639834293896
"CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1cccs1
",3.033,0.913621551117,3.4851994990254735
"O=C([C@@H]1CCOC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
",2.7425,0.875695728028,2.870009995260734
"OCC1(C[NH2+][C@H]2CCCOc3cc4c(cc32)CCCC4)COC1
",1.3514,0.890665770052,4.009249732526948
"COc1ccc([C@H](C)[NH2+]Cc2cccc(NC(=O)N(C)C)c2)cc1F
",2.7524,0.840377398354,3.3445596582665704
"COc1cccc(C(=O)Nc2cccc(C(=O)[O-])c2C)c1
",1.61942,0.932964640544,2.048585264994504
"Cn1/c(=N/C(=O)CCNS(=O)(=O)c2cccs2)[nH]c2cc(Cl)ccc21
",2.0172,0.6910125509630001,2.9651013460667515
"Cc1c([C@H]2C[NH+]=C(N)N2c2ccccc2Cl)cnn1C
",0.33852,0.857369536167,3.846961998178928
"O=S(=O)(NCCSCc1ccco1)c1ccc2c(c1)OCCO2
",2.2625,0.76949552498,2.3649588315272205
"Cc1cc(-n2c(C)cc3c2CCC[C@@H]3[NH3+])ccn1
",2.1084400000000003,0.820819934191,3.6684388589022237
"CCn1cc(CN2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cn1
",1.2032,0.8397891674789999,2.9546987964318485
"C[C@H]1[C@@H](C)N(C(=O)N[C@@H]2CCc3cc(Cl)ccc32)CCS1(=O)=O
",2.5443,0.8388979997759999,3.826827233493869
"O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC(CO)CC1
",-0.165,0.779937958225,2.8904986037036733
"CCCC[C@H]([NH3+])[C@H]1CCOC2(CCCC2)C1
",2.5265,0.7842893190800001,4.567610741765816
"O=C(CN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(F)c(F)c1
",2.962,0.80556373126,1.9749223144795296
"CCN(C[C@H](O)c1ccc(C)cc1)C(=O)c1sccc1-n1cnnn1
",2.22792,0.7331045234450001,3.0148895183636064
"Cn1ncc2c(NCCSc3cnn[nH]3)nc(-c3ccncc3)nc21
",1.7476,0.401370859525,3.1764626706880765
"CC(C)NC(=O)C[C@@H](C[NH3+])N(C)Cc1ccoc1
",0.2366,0.74949545824,3.6982268171624506
"C[C@H]1CCC[C@H](C[NH3+])N1c1nc2ccc(Br)cn2n1
",1.4811,0.918710812811,4.172845039803024
"O[C@@H](C1=CCCC1)c1ccc(F)c(F)c1F
",3.2476,0.598395860478,3.1540924553586
"O=C(NC[C@@H]1CC=CCC1)C(=O)c1cnn(-c2ccccc2)c1
",2.5275,0.5234151832680001,2.9245027750068555
"COC(=O)c1cnc(N(C(=O)c2sc(Cl)nc2C)C2CC2)s1
",3.15722,0.7748163985259999,2.9767918187252183
"C[C@H](O)c1ccc(NC(=O)C2=C(Cl)C3=N[C@H](c4cccs4)C[C@H](C(F)(F)F)N3N2)cc1
",4.4849,0.5885224556009999,3.7882749617201856
"Cc1ccc([C@@H]2[NH+]=C(NCc3ccco3)Nc3nc(C)cc(=O)n32)cc1
",0.65194,0.657518223886,3.842672868075328
"O=C(COc1cccc2c1NC(=O)CO2)NCc1cc(F)cc(F)c1
",1.9909,0.870958868841,2.3586222004236643
"CCOC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
",4.1607,0.8545849025900001,1.599492339817029
"COc1cccc([C@H]2CCCN2C(=O)c2cccc(CCC(C)(C)O)c2)c1
",4.376,0.7895184156049999,2.576188142069121
"O=C(CCCSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1
",4.9277,0.18816334594,2.314703545398121
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)c1C
",3.76254,0.827960764774,2.6955341427582624
"CC(C)CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",0.6779999999999999,0.732754827209,2.863420805107891
"CC[C@@H]1CCCN(C(=O)C(=O)Nc2cccn(C)c2=O)C1
",0.9724,0.837314523611,2.7919766648263296
"CC1CC[NH+](CC(=O)Nc2ccccc2[C@@H]2[NH+]=c3ccccc3=[NH+]C2=O)CC1
",-3.3782,0.4576735028490001,5.041531128402536
"COCCNC(=O)c1cc(Br)cn1C(C)C
",2.2077,0.8468946363750001,2.2979763823250767
"CCCSC/C([O-])=C(\C#N)C(=O)Nc1ccccc1F
",2.04538,0.37852270824,2.8784892219648643
"CC[S@](=O)[C@@H](C)C(=O)N1CCCc2ccccc21
",2.1229,0.842455123714,3.2295516248345244
"CCCCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1
",3.6791,0.585569611689,2.45383004490313
"CC(=O)N(CCc1ccccc1)CC(=O)N1C[C@@H](C)Oc2ncccc21
",2.2867,0.828854034304,2.974138589489048
"O=C1NCCN1[C@H]1CCC[NH+](Cc2cccc(-c3ccccn3)c2)C1
",1.3211,0.893964826872,4.064408524416341
"Cc1ccc(NC(=O)[C@H](C)[n+]2ccccc2C)c(Br)c1
",3.55314,0.835351896158,2.937701663513593
"COc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1
",4.1288,0.782287772245,1.7820661062409826
"CC(C)=C/C([O-])=N/S(=O)(=O)c1cccc(C(F)(F)F)c1
",2.1191,0.6366398801259999,2.9596518900659934
"C[C@@H](CCc1cccc(F)c1)C(=O)N(C)CC(=O)N1CCOCC1
",1.7116,0.800852018219,2.6891530964937638
"CCOC(=O)C1(C)CCN(C(=O)c2c(C)c3ccccc3[nH]c2=O)CC1
",2.6419200000000003,0.8547017030140001,2.4581275663867377
"C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1
",2.5789,0.589780811038,2.789953670973349
"CC(=O)N[C@H](C)C(=O)N1CCN(Cc2cccc(C)c2)CC1
",1.16382,0.919502178934,2.3220350031376413
"CCCc1ccc(S(=O)(=O)Nc2cccc(C)c2O)cc1
",3.45392,0.813718682896,1.8738897742783236
"CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)cc1
",4.2158,0.558865600098,3.0839416832639888
"C[C@H](/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1
",4.0682,0.435432591116,2.752509461735869
"O=C([O-])[C@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1
",-0.4438,0.772827112031,3.0525241294686913
"CC(=O)c1c(C)cc(C)c(CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c1C
",4.49826,0.4030666783,2.618753087201698
"Cc1cccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)c1
",3.23152,0.871115456713,1.9702127746381808
"COc1ccc(NCc2ccsc2)c(OC)c1
",3.3774,0.8638314377930001,1.8972844782298812
"CC(C)NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C
",3.1022,0.8084565571019999,3.5175544512497643
"O=C1[C@@H](Nc2ccc(OCC3CCOCC3)cc2)CCN1c1ccccc1
",3.7094,0.823035912915,2.6599032635266098
"CCOC(=O)[C@@](C)(O)C(CC)CC
",1.7367,0.673427029859,3.1945176461030096
"Cc1ccccc1C(=O)NC(=S)Nc1ccc(N(C)C)cc1
",3.18782,0.841833924453,1.814062070932028
"CC(C)c1cc(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)n2nccc2n1
",0.471,0.8767189236480001,4.7376421667122255
"Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cccc(F)c1F
",3.41102,0.904290636905,2.226672115297521
"O=C(CCSc1ccc(F)cc1)NCc1ccccc1Cl
",4.2777,0.7711103774150001,1.8075297742783256
"CCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C(C)=O)cc3)nc12
",4.7234,0.490620618026,2.7552275508847415
"CCN(CC)C(=O)[C@H]1CCC[NH+]1Cc1nc2c(s1)C[C@H](C)CC2
",1.6836,0.895541107921,4.739457394102493
"Cc1ccc(NC(=O)/C(C#N)=C2\NC(C)(C)Cc3ccccc32)c(C)c1
",4.10112,0.612146760504,2.5282102586944313
"O=C(N[C@@H]1C[C@@H]1c1ccccc1)c1ccc[nH]1
",2.3006,0.829709641318,2.865977549913936
"CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
",-2.5673,0.406766890277,3.5053328840241877
"Cc1cccnc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1
",3.20012,0.907031902679,2.3939408921136276
"COc1ccc(CNc2c(-c3ccc(O)c(O)c3)nc3cnccn23)cc1
",3.4282,0.46152477837,2.3777034766309217
"Cn1cc(CNc2ccc(CCN3CCOCC3)cc2)c(C(C)(C)C)n1
",3.2044,0.8500569269120001,2.395904125638296
"CCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4cc(C)cc(C)c4)cnc23)cc1
",4.25954,0.486621670509,2.430678528777221
"O=C(NCc1ccon1)c1cc2ccccc2c(Cl)n1
",2.8062,0.7474018731800001,2.399755848441835
"CCOC(=O)CN(C)C(=O)N1CCC(C)CC1
",1.3332,0.709321483712,2.1709729363556054
"CC(=O)c1cccc(NC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1
",4.5926,0.600805061826,2.3756960561511735
"COCCNC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12
",2.5493,0.440083114565,2.342810521784216
"Cc1[nH]c2ccccc2c1[C@@H](C(=O)[O-])[NH+]1CCCC1
",-0.053979999999999986,0.8346167244120001,4.415400732392593
"C/[NH+]=C(/NCC1(C(=O)N(C)C)CCCC1)N[C@H]1CC[C@@H](SC)C1
",0.1647,0.505311129605,4.52547881797029
"Cc1cccc(OC[C@H](O)CNC(=O)c2n[nH]c(=O)c3ccccc23)c1
",1.40122,0.62786800595,2.571814265164724
"CNC(=O)Cc1cc([O-])nc(SCC(=O)NCc2ccccc2)n1
",0.2472,0.563386062389,2.622790948786399
"[NH3+]CCc1ccc(CN2CCOCC2)s1
",0.3647,0.8247920440659999,2.9499229789437784
"CN[C@@H](CC[NH+](C)[C@@H](C)C(C)(C)C)c1ccc(C)c(F)c1
",2.73402,0.820631251207,4.260060391641515
"COc1cc(OC)c(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1Cl
",4.8537,0.371190912411,2.378916669346093
"C[C@@H]1CC[C@@H]([NH2+]Cc2ccc(C(=O)[O-])cn2)[C@@H]1C
",-0.0569,0.8357333438850001,4.880642798599863
"CCN[C@@]1(C#N)CC[C@@H](Sc2cccs2)C1
",3.26458,0.878398055432,4.119637102284587
"CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3cc(C)c(OC(C)=O)c(C)c3)c(=O)n2n1
",2.83314,0.346441504722,2.667587844383837
"CC[C@@H](C(=O)Nc1ccccc1F)n1c(N)nnc1SC
",2.3111,0.829054174309,2.7914753385663817
"C[NH2+][C@@H](C)c1ccnc(Sc2nnnn2C2CCCC2)c1
",1.5886,0.91594547183,3.852730550115714
"CN1[C@H]2CC[C@@H]1C[NH+](CCCc1nc(CCl)cs1)CC2
",1.5659,0.8403286588689999,5.528461711669581
"C[NH2+]C1CCC(N(C)c2ccc([N+](=O)[O-])cc2Br)CC1
",2.2979,0.6751542428899999,3.419617054132696
"CC(=O)Nc1cccc(CNC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1
",4.3451,0.803891176645,2.438827570778029
"CCCC[C@@H](C)[NH2+]Cc1nc(C)sc1C
",2.40204,0.7945443140289999,4.151395664394945
"Cc1ccc(C2=[N+]([O-])[C@@H]3CCCC[C@@H]3[N+]([O-])=C2)cc1
",2.20032,0.574165573915,4.133114270572254
"CC1(C)CCC[C@@H](Sc2ccc(Cl)cc2)[C@H]1[NH3+]
",3.6213,0.850900383952,3.7626341456586165
"C[C@H](CNC(=O)NCCc1cccnc1)C[NH+]1CCCCC1
",0.6282,0.7045973882529999,3.885603591567653
"Cc1nc(N2CCCC2)nc(N2CCC3(CCC(=O)N(C)C3)CC2)c1C
",2.53244,0.812722401595,3.198661458511916
"CCc1nn(C)cc1C(=O)NCCc1csc(C)n1
",1.71992,0.912685666226,2.5403009028859103
"COc1cc(C)ccc1NC(=O)C(=O)NCc1cn2c(C)cccc2n1
",2.21464,0.707194580872,2.2891618393055992
"COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)c3ccc(C)cc3)CC2)C1=O
",3.16602,0.625853910768,2.888728874880835
"Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1ccncc1
",3.22682,0.734473582282,2.294242168538512
"CCNC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](C[NH3+])C2
",1.95712,0.911274578479,3.218852548035204
"O=C(NCc1ccco1)[C@H]1CCCN1c1nc(C2CC2)ns1
",2.2937,0.917239199838,3.065900466567654
"COCC[C@@H](C)C(=O)N(C)[C@H](C)c1ccc([S@](C)=O)cc1
",2.616,0.775114729883,3.4811700919412165
"COc1ccc2[nH]c(=O)c(CNc3ccccc3-n3ccnc3)cc2c1
",3.3345,0.570736295576,2.2959217971559682
"COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1ccc(Cl)s1
",3.8138,0.720425533959,2.1855947180287782
"CC[C@H]([NH2+]CCn1cnnc1C1CC1)c1c(F)cccc1Cl
",2.6627,0.8480173642550001,3.9638785372872563
"CCOc1ccc(CNC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1
",2.69522,0.789591094978,1.8407355171130977
"O=C(Cn1c(=O)cnc2ccccc21)Nc1cc(Cl)ccc1[N+](=O)[O-]
",2.5968,0.567888605672,2.124926620792028
"C[C@]1(c2nc(Cl)c3c4c(sc3n2)CCC4)CCCO1
",3.859,0.725356289533,3.5438750913669517
"C[C@H]1CC[C@@H](CO)C[NH+]1Cc1cc(F)c([O-])c(F)c1
",0.2141,0.846117307483,5.212932008440157
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1Cc1ccccc1CC[NH3+]
",0.1125,0.8324766182979999,5.02492618093419
"O=C1/C(=N\Nc2cccc(Cl)c2)C(c2ccccc2)=NN1c1ccccc1
",4.559,0.6505078976199999,2.173471628829258
"COC(=O)C[C@@H]1CC2=C(CCC[C@H]2[NH3+])O1
",0.3869,0.688004520818,4.521264746217955
"COc1ccc(OCCN(C)C(=O)Nc2ccnn2C(C)C)cc1
",3.0153,0.8370313561339999,2.248361621441223
"CC[C@@H](C)NC(=O)c1cc2c(s1)-c1ccccc1SC2
",4.5491,0.861424394147,2.83878566793023
"CCOc1ccc2[nH]c([C@H]3COc4ccccc43)nc2n1
",2.8809,0.7952985803300001,3.0383504134358947
"C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)CN1C(=O)NC(C)(C)C1=O
",2.6208,0.812768672505,3.21874220425002
"C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C(=O)Nc1ccccc1
",4.7247,0.382685487783,3.0752954273269246
"CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1
",5.0816,0.488697345172,2.279030243434125
"CN(C)c1ccc(CNC(=O)c2cc(F)cc3[nH]cnc23)cc1
",2.698,0.775038698158,2.2521769327371466
"C[C@@H](O)C[C@@H]1CCCCN1C(=O)[C@@H]1Cc2ccccc21
",2.4783,0.918078708068,3.2967000748819766
"CC(=O)N(C)c1cccc(N[C@H](C)C(=O)Nc2ccccc2C(C)C)c1
",4.2318,0.784002855473,2.581299407620289
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cccc2[nH]ccc12
",1.116,0.5641634510469999,4.122777129278086
"O=C([C@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccon2)CC1
",-0.2465,0.791161121815,3.0376982298130666
"COc1ccccc1C(=O)[C@H]1CCC[NH+](Cc2c[nH]nc2C2CCCCC2)C1
",3.1438,0.744559863337,4.256051796038107
"COCCN(C(=O)c1n[nH]c(C2CC2)n1)[C@@H](C)C1CC1
",1.5692,0.828961976295,3.3392778872898177
"CCOC(=O)Cn1nc(C)c2c1N=C(O)CS[C@H]2c1ccccc1Cl
",3.83222,0.791189047473,3.4545549664366595
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C[NH+]1CCC[C@@H]1CO
",1.57192,0.876673331196,4.1993526345383385
"Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)CC(C)C)s2)c1
",3.87034,0.546155168819,2.195851236176644
"O=C(CCc1nc2ccccc2o1)Nc1ccnn1Cc1ccccc1Cl
",4.2973,0.518702765936,2.248591395138897
"COc1ccc(NC(=O)Cn2c(-c3ccccc3Cl)nc3ccccc3c2=O)cc1OC
",4.3728,0.452290691434,2.022568673925944
"CC[NH2+]Cc1c(Cl)cccc1S[C@H](C)CCO
",2.2863,0.750198818119,3.95915263148332
"Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC2CCCCC2)o1
",3.56752,0.820955689973,2.8609834033337527
"C[C@H](CNC(=O)N(C1CC1)[C@H]1CCCc2ccccc21)N1CCOCC1
",2.9587,0.872802068303,3.2543007652293467
"O=C(COc1ccccc1)NC[C@@H]1Cc2cc(-c3cnccn3)ccc2O1
",2.6423,0.7281357464579999,2.650823648141996
"Cc1ccc(NC(=O)N[C@H]2CCOc3c(Cl)cccc32)s1
",4.35522,0.826686672675,2.994862845197682
"Cc1cccc(C[NH+]2CCC(CNC(=O)Nc3ccc(C)c(C)c3)CC2)c1
",3.22846,0.735778941514,3.1199447430568017
"C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(=O)C1=c2ccccc2=[NH+]C1
",-0.7559,0.706458778523,3.9433605800261233
"CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)[C@@H]2CCOC2)cc1
",2.2045,0.8760291691159999,2.687635076326769
"C[C@@H](CC(=O)NCCC(=O)N1CCCC1)NC(=O)c1ccccc1
",1.3237,0.799732497362,2.323309630565486
"C[C@@H](Oc1ccccc1Cl)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",1.7528,0.8492339410870001,2.9536641431614186
"O=C(c1csnn1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
",3.3525,0.696464695517,2.548031851045016
"Cc1cc2oc(=O)cc(CC(=O)N3CCC(Cc4ccccc4)CC3)c2cc1C
",4.4336400000000005,0.593617591758,2.2238436054878608
"O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1)c1ccc(O)c(Cl)c1
",3.7077,0.861736203834,2.4255552699286955
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)NC(C)C
",3.91562,0.898983605123,2.2871877499868263
"C#CCN1CCN(C(=O)NC[C@H](C)Cc2ccc(OC)cc2)CC1
",1.8342,0.8155780098280001,2.6939874586197843
"CCS(=O)(=O)C[C@@H](C)N(C)C(=O)c1cncc(Br)c1
",1.7393,0.818342346366,3.0765618605977227
"Cc1nc2ncnn2c(C)c1CCC(=O)Oc1ccc(C(C)(C)C)cc1
",3.57684,0.517166381141,2.4001102586944314
"C[C@H](NC(=O)N1CCC(CC[NH+](C)C)CC1)c1cccc(OC(F)F)c1
",2.3052,0.7749790074680001,3.49080756038302
"[NH3+][C@@H]1CCC[C@@H](OCc2ccc([N+](=O)[O-])c(F)c2)C1
",1.8036,0.6729318899079999,3.704700434094267
"CC(C)[C@@H](CO)[NH2+][C@H](C)c1cc(O)ccc1O
",0.7391,0.583018177471,4.2560683191447035
"C[C@H](NC(=O)c1cccc(NC(=O)/C=C/C(=O)[O-])c1)c1ccccc1
",1.4222,0.7870062881219999,2.672919801601497
"Cc1ccc(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c(=O)[nH]1
",3.1760200000000003,0.7115913343100001,2.156381903637021
"CCOc1ccc2nc(C[C@H](C)[NH3+])sc2c1
",1.8679,0.887851494823,3.1939592385753834
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH2+]CC2)[nH+]1
",2.0017400000000003,0.5601307844169999,4.065648809124595
"C[C@@H]1C[C@H]([NH2+]CCOc2ccccc2)CS1
",1.5228,0.794636419058,4.178940589084561
"Cc1cc(OC(F)F)c(C(=O)O[C@@H](C)Cn2cccn2)s1
",3.09992,0.7588617659810001,3.2555817046141278
"CCOc1cc(Br)ccc1NC(=O)NNc1cnccn1
",2.7864,0.7161624093960001,2.386626697355245
"CC(C)C(=O)Nc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1
",2.7871,0.8929840255410001,3.888959176776272
"Cc1ccc(OCc2nonc2C)c(C[NH2+]C(C)C)n1
",1.13224,0.8671626220020001,3.4798935426441844
"N#CC1=C(N)n2c(nc3ccccc32)N[C@@H]1c1ccc(Cl)c(Cl)c1
",4.16078,0.659562178989,3.1917159654071154
"CSc1cccc(N[C@H]2CCOC3(CCSCC3)C2)c1
",4.2652,0.807431785766,3.8058763048963864
"Cc1cc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
",3.32086,0.6786030140479999,2.003463644018568
"Cc1ncc([C@H](C)[NH2+][C@H]2CCC[C@H](C3CC3)C2)s1
",3.04472,0.8805366716769999,4.621579033893981
"CCc1cc(NC[C@H]2CCC[NH+](C(C)C)C2)nc(-c2ccccn2)n1
",2.2162,0.8488430790379999,4.16780374271156
"CCn1c([C@H](C)NCCS(=O)(=O)c2ccccc2)nc2ccccc21
",3.1807,0.695093031787,2.588872616955156
"COC(=O)[C@H](NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(F)c(F)c1
",2.5673,0.7991908185259999,2.424880772734049
"O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.4946,0.398056932276,2.267479637808368
"NC(=S)Cc1ccc(S(=O)(=O)NCC[C@H]2CCCO2)cc1
",1.3626,0.746791622527,2.6934288295523103
"C/C=C/CS(=O)(=O)N[C@H](C(=O)OC)c1ccc(F)cc1F
",1.6744,0.644630161331,3.2403637243185597
"CCc1ccc(C(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1
",2.49552,0.69910659221,2.2944639549190717
"CCC[NH2+]Cc1c(C)nn(C)c1N(CC)C1CC1
",1.19062,0.748390672382,3.799691721125353
"COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(Cl)cc2)CCO3)CC1
",2.3427,0.737572141709,3.235873107232476
"C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S
",5.1207,0.271604459304,2.8007242297609185
"Cc1cccc(NC(=O)C[NH+](C)[C@H]2CCN(CC(F)(F)F)C2=O)n1
",0.00642,0.812558714041,4.236030280939136
"CNC(=O)CN(C)C(=O)CCCNC(=O)c1ccco1
",-0.006,0.7076883186990001,2.150969501685143
"COc1ccc(-c2cc(C(=O)Nc3c(C(=O)NC(C)(C)C)oc4ccccc34)no2)cc1
",4.877,0.444572858929,2.3949571270113217
"CCC(CC)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1ccccc1
",2.7584,0.873340253381,2.995735888942357
"Cc1cc(NC(=O)CCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
",1.98872,0.514109917223,2.286472381802064
"Cc1ccc(N2C[C@@H](C(=O)NCC3(O)CCOCC3)CCC2=O)cc1C
",1.7041400000000002,0.86346173907,2.922148998739184
"COc1cc(C[NH2+][C@H]2CC[C@H]([NH+](C)C)C2)c(-c2ccccc2)cc1OC
",1.4998,0.796868903397,4.378508191424773
"CCC[C@H]1CC(=O)N(CN2CCN(c3ncccc3F)CC2)C1
",1.9488,0.835945067326,2.9579673194176674
"COc1ccccc1N/C(=N\C(=O)c1ccc(C)c(C)c1)NCc1ccncc1
",4.1051400000000005,0.489131810343,2.292967609194997
"Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1
",5.30981,0.392095900747,2.8557300566964106
"Cc1ccn2c(C[NH+](C)CC(C)(C)C)cnc2c1
",1.70352,0.8814922236030001,4.171036236314727
"O=C1N(Cc2ccc(F)cc2)CCC[C@@]1(O)C[NH+]1CCSCC1
",0.3109,0.849187517071,4.02450508165543
"O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1
",3.6265,0.916015253151,1.7922421071867571
"Cc1ccc([C@](O)(CC(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)C(F)(F)F)o1
",0.8771200000000001,0.7038012336570001,3.908326723595152
"CC[C@H](N[C@H]1CCN(CC(F)(F)F)C1=O)c1cccc([N+](=O)[O-])c1
",2.7987,0.6313991718649999,3.3063547779805558
"CC(C)Oc1cccc(C[NH2+]Cc2ccccc2N2C[C@H](C)O[C@H](C)C2)c1
",3.3510000000000004,0.7981902093109999,3.6963284184228886
"Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N1C(C)(C)CC(=O)CC1(C)C
",2.80872,0.451329338694,2.895727695315811
"O=S(=O)(N[C@H]1CCCc2ccccc21)c1ccc(F)cc1
",3.1816,0.932694424944,2.3114328451976824
"CS[C@H]1CC[C@H](Nc2ccc(C(=O)N(C)C)cn2)C1
",2.4794,0.918681834472,3.2681939028896227
"Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCc2ccccc2Cl)CC1
",4.06812,0.563056999377,3.1486003328158807
"C[C@@H](N[C@H](CCC#N)c1ccccc1)c1ccc(-n2cnnn2)cc1
",3.3579800000000004,0.7039552426010001,3.0874490535650905
"O=C(CCCn1cccn1)Nc1ccc2oc(C3CC3)nc2c1
",3.3206,0.744182296877,2.3217918969692413
"CC(C)[NH2+][C@]1(CO)CCC[C@H](Sc2ccc(Br)cn2)C1
",2.5817,0.846640022481,4.515115829398882
"Clc1ccc(CCNc2cc[nH+]cc2Cl)c(Cl)c1
",4.1155,0.869110734208,3.2226353354941777
"NC(=[NH2+])c1ccccc1CSc1ccc([N+](=O)[O-])cc1
",1.3515,0.28844707308,2.5553462898969315
"Cn1c(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)c(Br)c2ccccc21
",4.7509,0.608922911352,2.698118381869806
"CC[C@@H](NC(=O)CNC(=O)OC)c1c(C)nn(C)c1C
",0.96024,0.854294040149,2.882908561521246
"CCn1ncc(Cl)c1C[NH2+]C
",0.2496,0.717666223961,3.918991105527999
"COc1ccccc1N1CC[NH+](CCCS(=O)(=O)c2ccc(F)cc2)CC1
",1.4032,0.730504568757,3.128919568231628
"OCC1(C[NH2+]Cc2csc(-c3cccs3)n2)CC1
",1.7075,0.853322077455,3.618126964453453
"CCCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
",2.4518,0.641906794641,2.1967329435245158
"CCC(CC)N(C)C(=O)Cc1ccc(NC(C)=O)cc1
",2.8345,0.8622109637049999,2.043969641545285
"CCN(Cc1ccccn1)c1nc(Cl)nc(Cl)n1
",2.5999,0.861009224647,2.471288729159335
"CCN1CC[NH+](C[C@H](C)CNC(=O)N(C)C[C@@H](C)O)CC1
",-1.1349,0.5870191471239999,4.606698151258585
"CN1C(=O)C[C@H](C(=O)NNc2cnccn2)[C@H]1c1ccc(Cl)c(F)c1
",1.9318,0.815145518802,3.469146599854416
"Cc1ccc(NC(=O)C[NH+]2CCC([C@H](O)c3nccn3C)CC2)cc1C
",1.00394,0.758254897746,3.9312092727117873
"Cc1nn(Cc2ccccc2)c(C)c1CN1CC[S@](=O)C(C)(C)C1
",2.89114,0.84818762441,3.2359955764019137
"CC[NH+](CC)CC(=O)Nc1cnc(Cl)c(C)c1
",0.90662,0.781201637437,3.622678956422496
"Cc1nc(-c2cccc(C(=O)NCC(C)(C)O)c2)no1
",1.54572,0.8915462335690001,2.2015230681187106
"CCc1cnc(NC(=O)[C@H](C)Cc2c(C)nn(C)c2C)s1
",2.87314,0.916615304951,3.0051450719183306
"CCC[NH2+][C@H](c1cc(Cl)ccc1Cl)[C@H]1CSCCO1
",3.1399,0.8893187295080001,4.446516834674819
"CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cc4ccccc4n3C)n2)C1
",3.7171,0.611895182947,2.8362406155820215
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1F
",3.5249,0.521009632364,1.9857316800114744
"COCCn1cnnc1CN(C)C(=O)c1cc(Cl)c(C)c(Cl)c1
",2.81192,0.792571696036,2.5867947180287794
"CCOc1ccc(N2C[C@H](C(=O)NCc3ccccc3Cl)CC2=O)cc1
",3.408,0.8279329712469999,2.3506481528986125
"C=CCOc1cccc(NC(=O)NC2(c3noc(C)n3)CCCCCC2)c1
",4.314019999999998,0.5597652210890001,2.6209537724889103
"Cn1c(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(C#N)c(=O)n(C)c1=O
",0.65758,0.7684584011579999,3.2861302845206786
"C[C@@H]1Oc2ccccc2N(CC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O
",2.9532,0.715843455025,2.878903274853757
"C[C@@H](C#N)CNc1cccc(Cl)c1Cl
",3.5649800000000003,0.8386088925190001,2.7368176647086635
"Cc1noc(CC[NH2+]C2CCC3(CC2)C(=O)Nc2ccccc23)n1
",1.31662,0.896705579656,4.0064596111731134
"O=C1C[C@H](c2ccc3c(c2)OCO3)c2c([O-])nc3ncnn3c2N1
",0.4007,0.7038042585,3.693487083700585
"CC(C)[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+](C)C2CC2)C1
",-1.9334,0.638090139319,6.121392721676786
"COC(=O)[C@H](c1ccc(OC)cc1)[C@@H]1C=C[C@@H](NC(=O)c2ccccc2Cl)C1
",3.9799,0.5685713564320001,3.345596354466325
"C[C@@H]1CN(c2cc(CNC(=O)Cc3ccc(F)cc3)cc[nH+]2)CCO1
",1.7238,0.905583831871,3.4906081532498474
"Cn1cc(C#N)cc1C(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C
",2.18236,0.684638233449,3.298223977425671
"COCCCN(C(=O)NCC1CCC(C)(C)CC1)[C@@H]1CCS(=O)(=O)C1
",2.438,0.69444460985,3.165199792045833
"Cc1c(NC(=O)N2CCOC[C@H]2C2CC2)cnn1CCC(C)C
",2.88032,0.900166443298,3.154970488123963
"CCn1c(CC(C)(C)O)[nH+]c2ccccc21
",1.7887,0.845543171031,3.6933680557679134
"Cc1ccc(C(=O)NCC[C@@H](O)c2cccs2)cc1[N+](=O)[O-]
",2.81822,0.6278749310289999,2.6250841834655105
"CCC(CC)(Nc1nc(Cl)nc(OC)n1)C(=O)[O-]
",0.2542,0.81202138742,3.339196195222684
"CC(C)(C)c1ccc([C@@H](C#N)NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
",3.79098,0.84616382492,3.179674160680632
"CCNc1ccnc(N[C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)n1
",2.6606,0.8116578312289999,3.3519191625905687
"CC(C)COc1cncc(N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)n1
",1.816,0.83434023624,3.1811362698933667
"Cc1nc2c3c(cccc3n1)C=CC2=O
",2.14772,0.650222467913,2.612726320950607
"Cc1ccccc1Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O
",3.59642,0.771559787301,1.847599665212396
"O=C(N[C@H]1CC(=O)N(C2CC2)C1)N[C@H](c1ccccc1)C1CC1
",2.2002,0.877778828722,2.9947202085028337
"COc1cc(C(C)=O)ccc1OCC(=O)NC1CC1
",1.5552,0.798184796383,1.7296838547671207
"CC(C)COc1ncc(C[NH2+]Cc2cccc3[nH]ccc23)cc1Cl
",3.5147,0.6729638716159999,3.252881633421456
"CC(=O)N1CCN(C(=O)Cn2cnc3sc(C)cc3c2=O)CC1
",0.45712,0.816015530379,2.329739292204602
"Cc1c(Cl)cccc1NC(=S)N1CCC2(CC1)OCCO2
",3.18412,0.789963204618,2.8863251528899885
"CCN(CC)S(=O)(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
",2.5766,0.887149730468,3.074665720733538
"Cc1ccccc1Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCC3
",4.11842,0.495898122276,2.243241844598149
"C[C@@H](NC(=O)CCc1nc[nH]n1)c1ccc(-c2ccc(F)cc2)cc1
",3.4208,0.708553558674,2.8933369994036937
"C[C@@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)N[C@@H]1CCCOc2ccc(F)cc21
",4.2809,0.737252129621,2.9752547257537927
"Fc1ccc(CCNCc2ccccc2-n2cccn2)c(F)c1
",3.4828,0.690583284152,2.136228636349264
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC[NH+]1CCCCC1
",1.1517,0.863910535023,3.943024662658448
"CCc1ccccc1CNC(=O)c1ccc(C)cc1NC
",3.52912,0.860069771255,1.8639487051779329
"CC(C)(C)C(=O)[C@@H](C#N)C(=O)Nc1ccc(Cl)cc1
",3.03348,0.854508515919,2.6675243221361833
"O=C(CCNC(=O)c1ccc(F)cc1F)NC[C@H](O)c1ccc(F)cc1
",2.0736,0.705120182646,2.4261537142291734
"Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)N3CCOCC3)C(=O)[C@H]2C)cc1
",2.40332,0.647513071351,3.2304802675276423
"[NH3+][C@@]1(Cc2nccs2)CCc2ccccc2C1
",1.8552,0.867304570926,3.628428114298377
"CCN(CC)S(=O)(=O)CC(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1
",1.95638,0.7455418073160001,3.5264779902031984
"CCn1c(SCC(=O)OC)nnc1-c1ccccc1OC
",2.2387,0.603595249747,1.999943750810265
"C[NH+](C)C[C@H]1C[C@@H](O)CN1c1ncnc2c1CCCC2
",-0.5605,0.809331493475,4.357249678444574
"Cc1nn(C)c(C)c1CC(=O)Nc1ccccc1N1CCc2sccc2C1
",3.84234,0.724562360872,2.392140547252607
"CC[C@H](O)[C@@H]1CCCC[NH+]1C[C@H](O)c1cc(C)ccc1C
",1.54514,0.777940930679,4.6857394885048524
"O=C1C(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)=CO[C@H]2C=CC=C[C@H]12
",3.499,0.73105792537,3.8296884583829285
"CC(C)C[C@@H]1C[NH+]=C(N)N1C1CCCC1
",0.0546,0.710501263813,4.093849376536463
"Cc1csc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1
",2.91742,0.8698876409110001,2.8924385869150484
"COc1cccc(-c2nc3ccc(C)cn3c2C=O)c1
",3.13082,0.674888797115,2.259916605108037
"CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]([NH2+]C[C@@H]2COCCO2)C1
",0.411,0.805684302851,4.423453412857588
"CN(Cc1ccccc1)C(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1
",3.95,0.725462626961,2.2670694841052264
"C[C@H]1Sc2nnc(-c3ccncc3)n2N=C1c1ccc(F)c(F)c1
",3.3649,0.702250163511,3.193021493638473
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)N(C)C[C@@H](C)O)C1
",-0.0421,0.683697886862,5.127276742947309
"N#Cc1ccc(OC(F)F)cc1OC(F)F
",2.76108,0.749088899547,2.3506658277633594
"COc1cccc(CNC(=O)C[C@@H]2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)c1
",3.5975,0.41244519009,3.0188043592324583
"C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1-c1ccoc1C
",4.13384,0.250962931284,2.879177329441488
"CCOc1ccc(C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1
",3.76618,0.819796061552,2.019461429778568
"CCc1ccsc1CNC(=O)NCc1ccc(COC)cc1
",3.4563,0.803701021919,2.2510266538900545
"CS[C@H]1CC[C@@]([NH3+])(CO)C1
",-0.1251,0.612850784514,5.2575090526976105
"COc1ccc(C[C@@H]2CCC[NH+]2CC(=O)NC2CCN(C(C)=O)CC2)cc1
",0.4121,0.7746138864769999,3.9044055413000103
"C[NH+]1CCc2nc([C@@H]3CCCN(C(=O)COc4ccc5c(c4)OCCO5)C3)[nH]c(=O)c2C1
",-0.1031,0.7088870682680001,4.087555439997852
"CC(C)(C)OC(=O)N1CC[C@H](COc2cccc3cccnc23)C1
",3.8706,0.830454814829,2.5881641554523647
"O=C(NCC1([O-])CCC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
",1.2104,0.653168885716,2.6491726432552287
"O=S(=O)(NC[C@H](O)C1CCCCC1)c1cccc2cccnc12
",2.4543,0.8797230937299999,2.690488997739348
"CC1(C)C[C@@H](Nc2ccc3c(c2)OCCO3)C(C)(C)O1
",3.2158,0.886948626751,3.2574174926844237
"Cc1nn(Cc2ccccc2Cl)c(=O)c(C#N)c1C
",2.43352,0.84415108252,2.112034742341086
"CC(=O)N1N/C(=C2\C(=O)N(C)C(=O)N=C2[O-])C[C@@H]1c1cccc2ccccc12
",1.2426,0.762028632956,3.6027425682447434
"O=C(Cc1cn2ccsc2n1)Nc1nc2ccc(Cl)cc2s1
",3.8401,0.59240018337,2.4315276841098346
"CCCC(CCC)C(=O)Nc1ccc2c(c1)C(=O)NCC2
",3.1274,0.8334632620640001,2.3333286269510745
"Cc1ccc(F)cc1NC(=O)[C@@H](C)O/N=C/c1ccccc1OC(C)C
",4.29902,0.5684948933439999,2.699699868075326
"C[C@H](c1cccc(Cl)c1)N(C)C(=O)CNC(=O)c1ccc(F)cc1F
",3.5676,0.8577572764270001,2.5081018184082176
"CC[C@H](C)NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
",3.5352,0.8320672318250001,2.0891021206039806
"CC(C)(C)c1nn(-c2ccccc2)cc1C[NH+]1CCC(c2nc[nH]n2)CC1
",2.2504,0.747055938267,3.975737796157549
"C[C@@H](NC(=O)c1nc(C2CC2)n2ccccc12)[C@@H](O)Cc1ccccc1
",2.9336,0.712544696377,3.123747276663858
"COC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccc2)C1=O
",2.3539,0.837937431966,1.9604856225197944
"O=C([O-])C1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
",2.1905,0.7638526013150001,2.9188381048482768
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)oc2ccccc23)C1
",2.7731,0.6837164082189999,3.6847268196346366
"Cc1ccc([C@H]2CN(C(=O)C[C@H](O)c3ccccc3)CCO2)o1
",2.6116200000000003,0.939079491685,3.1378377340542047
"CC(C)CCSc1ncnc2[nH]cnc12
",2.4911,0.636921287946,2.8354111152260995
"Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C(=O)[O-])n1
",-0.5536,0.515648074508,2.7391394984225688
"Cc1[nH]nc2c1[C@@H](c1ccc(C(C)C)cc1)c1c([nH]c(=O)[nH]c1=O)N2
",2.45532,0.45036975258,3.388251669733364
"CC(C)Oc1ccc(-c2noc(CCl)n2)cc1
",3.2626,0.77103898253,2.08313100491748
"C[C@@H](NC(=O)c1ccncc1F)C(=O)NCc1ccco1
",1.2484,0.8782260137799999,2.5861328712733
"Oc1cccc(/C=C2\CC[NH2+]C2)c1
",0.7427,0.661426668186,3.770009385636357
"COC[C@@H](NC(=O)N(C)c1c(C)noc1C)c1ccc(F)c(F)c1
",3.10314,0.897325889999,3.112190549465589
"CC(C)(C)NC(=O)CSc1nnc(C(C)(C)C)n1N
",1.2962,0.652866232743,2.495600591876165
"CC(C)(CNC(=O)N[C@H](CO)c1ccc(Cl)c(F)c1)[NH+]1CCCCC1
",1.6591,0.618407135092,4.0160519659588765
"CCn1nccc1/C=C/C(=O)Nc1cnc(-c2ccccc2)s1
",3.6784,0.708565789922,2.7072481541449034
"C=CCn1c(=O)c2ccccc2n2c(SCC(=O)C(C)(C)C)nnc12
",2.9375,0.5145373769789999,2.549931503735172
"CC[C@H](C)[C@H](C(=O)Nc1nnc(C)s1)c1ccccc1
",3.61492,0.891048690568,2.8407449502780047
"COc1ccc(CCNC(=O)COc2cc(=O)n3ccccc3n2)cc1
",1.4408,0.702104897118,2.1707082586944293
"O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2ncsc2c1
",3.5449,0.746043804982,2.2158789578361735
"CC(C)[C@@](C)(C#N)NC(=O)CSc1nc([O-])c2cnn(-c3ccccc3)c2n1
",2.03568,0.503136396473,3.3866147575938563
"CCOCC(=O)Nc1ccc(S(=O)(=O)/N=C(/C)[O-])cc1
",0.129,0.60862407186,2.527938872314514
"CC[C@@H]([NH2+]Cc1cccc(NC(=O)N(C)C)c1)c1ccc(Cl)s1
",3.7097,0.794700407198,3.6672608727393454
"COC(=O)[C@H](NC(=O)[C@@H]1CCCc2sccc21)c1ccc(F)cc1F
",3.4767,0.825852815572,3.2878529734807906
"C/C=C/COC(=O)C1=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1C
",4.2506,0.573378361403,3.67866264381046
"COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccco1
",1.4265,0.601252210334,3.4332905822069177
"FC(F)(F)Oc1ccccc1C[NH2+]C1CCCC1
",2.5912,0.8820395718549999,3.287104113774721
"C[C@@H]1C[C@H](N(C)CC(C)(C)CCC#N)CC[NH+]1C
",1.31378,0.8088758895020001,5.085919644753709
"CCN(CC)C(=O)C1CCN(Cc2cnc(CC(C)C)s2)CC1
",3.422,0.749106584247,2.453225349896911
"NNc1cc[nH+]c(CN2CC[C@@H]([NH+]3CCCC3)C2)c1
",-0.9607,0.50836028161,5.548155311147172
"C[C@H]1CN(CCCNC(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)C[C@@H](C)O1
",3.1665,0.772623458426,3.3150388815732352
"CCS(=O)(=O)C[C@@H](C)NC(=O)C(=O)N1C[C@H](C)c2ccccc21
",1.0761,0.843878264541,3.42314017032761
"CCn1ncc2c(C(=O)Nc3cc(C)ccc3C)cc(-c3cccs3)nc21
",5.04884,0.519993381433,2.248994693106754
"Cc1ccc(S(=O)(=O)NC(=O)n2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1
",4.41532,0.399822618196,2.6076434158139112
"CCCC(=O)Nc1ccc(/N=C/c2ccccc2)cc1
",4.1758,0.7788050684829999,1.830640729078441
"COCCn1c(S[C@H]2CCCCC2=O)nc2ccc(Br)cc2c1=O
",3.4092,0.6919635028910001,2.898873883959149
"COc1ccc(Cn2ccc3c(cnc4nc(-c5ccc6c(c5)OCCCO6)nn43)c2=O)cc1
",3.3244,0.403042817476,2.6081763231922466
"Cn1cccc1C(=O)N1CCCN(c2[nH]c3ccccc3[nH+]2)CC1
",1.673,0.785859084597,3.250459617176832
"CS(=O)(=O)NCCC[NH+]1CC[C@](O)(C(F)(F)F)C1
",-1.4923,0.5723389695350001,4.940237981626668
"COc1ccccc1OCC(=O)c1c(C)c(C#N)c(=O)n([C@H](C)c2ccccc2)c1[O-]
",2.9816,0.542077181402,3.137774931945728
"C[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
",2.4883,0.8406223962649999,2.3889057844116395
"O=C(NCCc1ccc(F)cc1F)Nc1cccc(NC(=O)c2ccccc2)c1
",4.5813,0.5465157750399999,1.859901622169973
"Nc1ccc([C@@H](O)[C@H](CO)NC(=O)c2ccccc2Cl)cc1
",1.7465,0.635841183875,2.722941689698974
"CCn1nc(C)c(Br)c1CN1C[C@H]2C[NH2+]CCN2C1=O
",0.15712,0.8718891347390001,4.317899360816291
"Cc1ccc(Nc2nc(-c3ccccc3)cs2)nc1
",4.25712,0.739031334522,1.9151549874805625
"Cc1c(Cl)cnn1CC(=O)N[C@@H]1CCCC[C@H]1C
",2.53982,0.915036884667,2.9561316248345246
"CCC[C@@H]1CN(Cc2cc(C)n(CCOC)c2C)CC[NH2+]1
",1.29904,0.8316652699410001,3.960593627466261
"CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O
",2.0945,0.695856838144,2.291769044160983
"CCN(C(=O)[C@@H](C)S(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
",3.1801,0.7647986521310001,2.6596769399981337
"CN(C)C(=O)c1ccc(CSc2nncn2C2CC2)cc1
",2.6071,0.794438110519,2.231470217563851
"Cc1nc(Nc2ccccn2)cc([C@@H]2CCCN2C(=O)C2CCOCC2)n1
",3.01372,0.885169968272,3.04423468027442
"C[NH+](C[C@@H]1CCCN(S(C)(=O)=O)C1)CC(C)(C)C[NH3+]
",-1.5592,0.65904912931,4.902879603905588
"CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)[C@@H](C(=O)[O-])C1
",3.4779400000000003,0.8017218375570001,3.4887285723230432
"Cc1ccc(C)c(OCn2ccc(C(=O)N3CC[NH+](Cc4c(F)cccc4Cl)CC3)n2)c1
",2.86984,0.614242043043,3.360834438930172
"COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1
",5.2757,0.378015193345,2.71926249688428
"COc1ccc2c(C)c(C(=O)Nc3ccccc3OC)oc2c1
",4.01072,0.762451238615,1.843566281849572
"O=S(=O)(N[C@@H]1CC[NH+]2CCC[C@H]12)c1ccc(F)cc1
",-0.0764,0.841005130071,4.478675598183747
"COc1ccc(OCC(=O)N2CCC(C)CC2)cc1
",2.3325,0.8376235522409999,1.6656361230116978
"Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1C
",3.43794,0.569271572412,2.3435623171993054
"CC[C@@H](C)NC(=O)CCCc1nc2ccccc2s1
",3.5337,0.856111904387,2.421310988802849
"N#Cc1ccccc1NC(=O)C[NH+]1CCN(Cc2ccccc2)CC1
",0.8974799999999999,0.866339546572,3.0467460728468225
"COc1ccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1OC
",3.1685,0.429220280422,2.8126139893133613
"N#CCS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C[C@@H]1CCCO1
",-1.51082,0.720863855395,4.9626537828976325
"Cc1ccccc1CNC(=O)[C@H](CC(C)C)NC(N)=O
",1.69422,0.744934292147,2.3356624560543864
"CC(C)(C)OC(=O)C1CCC(NC(=O)C2CCN(c3cnccn3)CC2)CC1
",2.7097,0.794913145852,2.4223919653053123
"CNC(=O)[C@H](C)CN(C)C(=O)[C@@]1(C)CC1(Cl)Cl
",1.4108,0.80031022727,3.6613883191447036
"CC[C@@](C)([NH3+])c1nc(C2CC2)nn1C
",0.5596,0.7805982880560001,4.084432305260147
"Cc1cccc(N[C@H](C)C(=O)NC2(C#N)CCCCC2)c1
",3.1381,0.880869097288,2.743272636592728
"CCCn1cc(-c2ccncc2)cc1C(=O)N(C)C
",2.6619,0.8410241140629999,2.326061715658044
"CCOc1ncccc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCOc2ccccc21
",2.6656,0.7839223594,2.9706263205207915
"O=C1C[C@@H](C(=O)N2CCC[C@H](n3cc[nH+]c3)C2)CN1CC(F)(F)F
",0.8765,0.82902823106,4.259075781248241
"CCc1sc(C(=O)Nc2ccc(OC(F)F)cc2)cc1C
",4.47262,0.845938550538,2.118090570034292
"CC1(C)[C@@H](NC(=O)c2ccc(Cl)nc2)[C@@H]2CCO[C@@H]21
",2.2783,0.8474364131219999,3.5996617617057587
"CC[C@](C)(C#N)[C@H](O)C(=O)OC
",0.46018,0.639064058041,3.841440221788908
"C[C@@H]1C[C@@H]([NH3+])CN(CCOc2ccccc2)C1
",1.0177,0.857909987053,3.3323603756596167
"COc1ccc(O)c(CN[C@@H](C)c2c(Cl)ccc(F)c2Cl)c1
",4.6975,0.738724759051,2.6682856588753463
"CC(C)[NH+]1CCCN(C(=O)c2cc3ccccc3cc2OC(F)F)CC1
",2.5804,0.903848523836,3.652053740572693
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cnc2c(C)cccn2c1=O
",1.85462,0.673194248872,3.1069489085380937
"N#Cc1cccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)c1
",3.13188,0.581056111041,2.081168228423346
"C[NH+](C/C([O-])=N/c1nncs1)Cc1ccccc1Cl
",0.2967,0.6521578750370001,4.524472527264388
"COCC[NH2+]C[C@@H](C)c1cc(Cl)ccc1Cl
",2.3067,0.784149009601,3.836327070743215
"CC(C)(C)OC(=O)NC[C@](C)(NC(=O)c1ccncc1Cl)C1CC1
",3.1582,0.839759281508,3.1385135191401456
"Cc1ccc([C@@H]2C[C@@H]2C(=O)NC2CC[NH+](CCOC(C)C)CC2)s1
",1.74852,0.7918218706290001,4.520085536769278
"Cc1cc(C(=O)[C@@H](C)S[C@H](C)[C@@H](C)O)c(C)n1Cc1ccco1
",3.81994,0.757493463933,3.65030646071826
"CC[NH+](CC)Cc1cnc2c(C(=O)N[C@H](C)c3n[nH]c(=O)[nH]3)cnn2c1
",-0.9436,0.454447763292,4.330942044050038
"CCSCc1cccc(NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)c1
",4.09694,0.772886640974,2.935420247739346
"Cc1ccc(C(=O)Nc2ccccc2[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1C
",-0.76236,0.591899801173,3.818363884812792
"N/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1
",2.4684,0.42547776027,2.2638901523157244
"CN1C[C@H]([NH2+]C[C@H]2CCCN(S(C)(=O)=O)C2)CCC1=O
",-1.1578,0.750206996537,4.287354735492788
"CCOc1ccc(CN2CCC[C@H](c3nnc4ccccn34)C2)nc1
",2.9026,0.7104591014630001,2.8419343486760433
"O=[N+]([O-])c1ccccc1C[C@H]([NH2+]CC1CCS(=O)(=O)CC1)C1CC1
",1.3041,0.597174309772,3.8357344971826266
"Cc1ccc(NC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C
",-0.68306,0.507376902921,3.0225258545940035
"COc1cccc(NC(=O)C[NH+]2CCC(c3nnc(-c4ccco4)o3)CC2)c1
",1.7392,0.6784504561660001,3.3611623289028127
"C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2cccc3[nH]ccc23)c1
",4.0147,0.650543988168,2.720985974564213
"C[C@H]1C[C@@H](OCC(=O)N2CCNCC2)CC(C)(C)C1
",1.6496,0.853106540431,3.304376776619668
"Cc1c([C@@H]2C[C@H]([NH3+])CCO2)cnn1C
",0.19052,0.7143867472229999,4.388433092227055
"COc1cccc(C(=O)N[C@@H](c2ccco2)c2c(O)ccc3ccccc23)c1
",4.6664,0.509750001502,2.6263943762657824
"Cc1nc(C2CC2)nc(Cl)c1F
",2.45492,0.629735478249,2.5738141575616837
"CC[C@H]1CCC[C@@H]([NH2+]CCCC(=O)NC2CC2)CC1
",1.9675,0.540403337766,4.006534783392769
"COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC
",3.6319,0.692046090804,2.951636578329218
"COCc1nn2c(-c3ccc(C(F)(F)F)cc3)nnc2s1
",3.018,0.7375079721719999,2.409437883795926
"CC[C@@H](C)NC(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12
",5.7596,0.404460457556,2.7648731680582657
"N/C(=N/OC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(Cl)cc1
",5.6393,0.23168190906,2.5507881075870102
"CC(=O)N1CCCc2cc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)ccc21
",3.45462,0.6610621315590001,2.1126814125405837
"CC[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(C)nn(C)c1C
",3.92074,0.734589490277,2.7087997822091228
"CCNC(=O)[C@H](C)n1c([C@@H](C)Cl)nc2cc(C)cnc21
",2.7366200000000003,0.877645782506,3.3518939429519965
"C[C@H](COc1ccccc1)OC(=O)[C@H]1CCCN1C(=O)c1ccco1
",2.8949,0.748351608741,2.8888806657884825
"CCC[C@@H](NC(N)=O)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
",2.5861,0.703546143306,2.8799191842285663
"CO[C@@H](C)COC(=O)c1nc(C2CC2)n2ccccc12
",2.4034,0.785816275749,3.01483534982728
"Cc1cccc(OCC(=O)Nc2cccc3c2CCCC3)c1
",3.89132,0.8985967958490001,1.847514222571375
"CC1CCN(S(=O)(=O)c2ccccc2-c2ccno2)CC1
",2.7622,0.8695569100030001,2.3950705435090924
"Cc1ccc(F)cc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",2.56782,0.788386609118,2.2408872454078743
"C[C@H]1CCN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)C[C@@H]1O
",3.6138,0.8202107425409999,2.9067883580961755
"Cc1ccccc1[C@H](C)NC(=O)[C@@H](C)Nc1ccc(CC#N)cc1
",3.7389,0.827098932877,2.768603450593824
"CC(C)[NH+]1CCC[C@H](CNC(=O)c2ccc(-n3cccc3)nc2)C1
",1.3054,0.8796410885200001,4.083393337280788
"CC(=O)NCCNC(=O)C[C@]1(Cc2ccccc2)C(=O)N(C)c2ccccc21
",1.7859,0.7253274006129999,2.8123429427485256
"COC(=O)[C@]1(NC(C)C)CC[C@@H](Sc2nc(C)n[nH]2)C1
",1.66752,0.8115909401729999,4.300236693534748
"CC(C)[C@@H](C)[NH2+][C@H](C)[C@H](OC1CCOCC1)c1ccccc1
",2.9197,0.833149467416,4.031545131779817
"C[C@@H]1C[C@H](NC(=O)N2CCC[C@@H]2c2ccc[nH]2)CN1c1ccccc1
",3.5286,0.878510211492,3.4785446277519245
"C[C@@H](NC(=O)c1cnc(-c2ccccc2F)s1)c1cccc(C#N)c1
",4.31188,0.729937073776,2.681907069826229
"Cc1ccc(NCC(=O)n2nc(C)c(CC(C)C)c2C)c(C)c1
",4.06758,0.871615174557,2.4249080111872328
"CC1(C)CCC[C@H]([NH+]2CCC[C@H]3CCC[C@@H]32)[C@@H]1[NH3+]
",1.023,0.708175157485,5.785580505708634
"COc1ccc(-c2csc(-c3ccccc3)n2)cc1
",4.4857,0.667085374994,1.5860887786893532
"COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c2c1OCO2
",2.24728,0.863817832339,3.422971542878837
"O=C(Nc1cnc(-c2ccccc2)nc1)[C@@H]1CC=CCC1
",3.4384,0.857296206514,2.611448924602149
"CS[C@@H]1CS(=O)(=O)C/C1=N\OC(=O)Nc1ccc(C)cc1
",2.05952,0.6809982641169999,3.3771461608475484
"CC(C)Oc1ccc([C@@H](C)[C@H](C)O)cc1
",2.9581,0.816153052639,2.6501860099542185
"CCOc1ccc(C(=O)Cl)cc1OCC
",2.863,0.721899599794,1.803005914301103
"CC(C)(C)c1ccc2c(c1)C[C@@H](CNC(=O)c1c(F)cccc1F)O2
",3.9958,0.88107493775,2.692676715122758
"CN(C(=O)c1ccccc1Cl)C1CCC2(CC1)OCCO2
",3.0977,0.831853273945,2.8581736144284515
"O=C(NCc1cc(F)ccc1F)N1CCC[C@@H](CCO)C1
",2.2688,0.897539851889,2.6050246574532245
"CCN(C(=O)c1cccc2cc[nH]c12)[C@@H](C)c1ccc(C#N)cc1
",4.26288,0.749425727216,2.831510309298517
"Cc1cccc([C@@H](NS(=O)(=O)CC2CCC2)c2ccccn2)c1
",3.19892,0.871472854339,2.784764974070708
"Cc1oc(C(=O)NCc2cc[nH]n2)cc1S(=O)(=O)N(C)C
",0.49142,0.852014620593,2.9592994908775125
"C[C@H](NC(=O)C(=O)Nc1ccc2ncccc2c1)C(=O)NCc1ccccc1
",1.9944,0.5961262452080001,2.430769846351252
"O=Cc1cc2c(Cl)cncc2s1
",2.7622,0.654758059904,2.880246086294717
"O[C@@H](C[C@H]1CCCc2ccccc21)c1c[nH+]cn1C1CC1
",3.1807,0.90608514126,4.13992172595826
"COC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)c1C
",0.13554000000000002,0.8074423904699999,2.261066128585435
"CC(C)NC(=O)c1cc2ccc(OC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2oc1=O
",3.4582,0.15736100657,2.437013363709731
"N#C[C@@H]1CN(CC(=O)Nc2ccc(F)cc2N)CCO1
",0.5707800000000001,0.803836969278,2.9751883718053005
"CCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)C[C@H](O)C3CC3)cc(C3CC3)nc21
",0.825,0.793068000061,3.2513843541483176
"COc1ccc(-c2noc(CCC(=O)N[C@H]3CCC[C@@H](C)C3)n2)cc1
",3.3727,0.853225922418,2.8110383580961744
"C=CCNC(=S)N/N=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
",2.0177,0.473654256664,4.544010970169012
"CCCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(Cl)cc3)nnc12
",2.2019,0.539830954696,2.584928423376484
"O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc(O)c1)c1c(ccc3ccccc13)N2
",6.0966,0.419199807938,3.2849449675337645
"C=CCn1c([S-])nnc1CC1=N[C@@H](NC(=O)c2cnn(-c3ccccc3)n2)SC1
",1.3945,0.45546814251,4.203529530902124
"COc1ccc(OC)c(N2C(SCC(=O)N(C)C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",0.8668,0.718530551408,3.4426302355247067
"Cc1cnc(-c2cccc(NC(=O)C(=O)N[C@@H]3CCCC[C@@H]3C(C)C)c2)o1
",3.91952,0.7734981786399999,3.224759035174559
"CN(Cc1ccccc1)C(=O)c1ccc2[nH]nnc2c1
",2.2301,0.792390189467,2.226392453216372
"CCn1nc(C(=O)NNC(=O)CCC2CCCC2)c2ccccc2c1=O
",2.1478,0.805763498813,2.2161810487152205
"CC[C@@H](O)C[NH+]1CCC(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)CC1
",-0.62678,0.643889767055,4.147174868075328
"COCC[NH2+]C[C@@H]1CCCO[C@H]1c1cnn(C)c1
",0.0976,0.752189970252,4.459067932526831
"CN1CC[NH+](CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
",1.0925,0.667120010482,3.726453108328224
"O=C(Cc1cccs1)N1CCOCC1
",1.1494,0.7434358054860001,1.9669781466677476
"CCOc1c(F)cccc1C(=O)N[C@@H](CN1CCOCC1)c1ccccc1
",3.0277,0.802864729586,2.567249151100574
"O=C([O-])c1ccc(Nc2ccc(F)cc2[N+](=O)[O-])cc1
",1.841,0.6826384521500001,2.3376257254613684
"Cc1nn(CCc2nnc(-c3cc(C(F)(F)F)nn3C)o2)c(C)c1Cl
",3.19834,0.690282330629,2.8249478425114845
"COC(=O)CN(Cc1ccccc1Cl)CN1C(=O)[C@H]2CC[C@@H]1C2
",2.2834,0.749235251277,3.961311294919408
"Cc1cc(C(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3F)CC2)c(C)o1
",3.12364,0.8232281785500001,2.9947944602757737
"Cc1nn(-c2ccccc2)c(C)c1CNCCc1nncn1C1CC1
",2.74784,0.6705030336760001,2.4613916207920266
"Cc1ccccc1CNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)cc1
",3.08312,0.873968419805,2.1134844304316545
"CC(C)c1nc([C@H](C)[NH2+][C@@H]2CC(=O)N(Cc3ccccc3)[C@H]2C)cs1
",3.0805,0.852148359639,4.184905949443932
"COc1cc(F)cc(CNC(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
",2.5019,0.897278077199,1.9274834043954636
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NCC[NH+]1CCCCC1
",1.1312,0.762459962201,4.663257672555725
"O=C([O-])[C@H]1[NH2+]CC[C@H]1c1cccc(Oc2ccccc2)c1
",0.6481,0.911846324562,3.863613781443757
"NC(=O)c1c(O)cc(Br)c(O)c1Br
",1.7217,0.6959838821590001,2.718118071687148
"CC(C)c1cc(CNC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)on1
",1.8682,0.921153372322,3.5787497603168816
"O=C(CCC(=O)c1ccccc1)NCCn1cccc1
",2.2674,0.786236317385,1.991112877619555
"CC(C)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",4.9543,0.775525585419,2.3229893566440194
"CC(C)c1nc([C@@H](C)[NH2+][C@@H](C)c2ccc(N3CCCC3=O)cc2)cs1
",3.7789,0.828742705219,3.89094396249178
"CCCCn1nc(C)c(CN2CCOC[C@H]2C2CC2)c1Cl
",3.25582,0.7944607822399999,3.118156078574474
"COC[C@@H](C)CNc1cc(C)c(N)c(C(=O)[O-])c1
",0.63512,0.7374515646750001,3.3323204199881964
"C=C(C)CN1CCN(/C=C/C(=O)Nc2ccc(Cn3cncn3)cc2)CC1
",1.9723,0.602725442496,2.6526348375776667
"Cc1nc(Cl)sc1C(=O)N(CC(F)F)c1cccc(Cl)c1
",4.67022,0.7665091957350001,2.7232128512013998
"Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1
",1.6731,0.743318930749,2.617034613944769
"O=c1c2ccc(F)cc2ncn1CCOCCOc1ccccc1
",2.6312,0.6237424493399999,2.0121229138801286
"Cc1nc(-c2ccc(CCNC(=O)CN(C)C(=O)c3ccco3)s2)cs1
",3.20392,0.663150961845,2.513802254536426
"Cc1cc(N2CCO[C@@H](c3ccc(F)c(F)c3)C2)ncc1[N+](=O)[O-]
",3.15432,0.627722744437,2.960258722211329
"O=C([O-])[C@H]1CC(c2ccccc2C(F)(F)F)=NO1
",0.9483,0.8045616042229999,3.323578151542357
"COc1ccc(OC)c(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)c1
",2.89934,0.726390551133,2.4687769886850024
"CCc1nc2n(n1)C[C@H](NCc1cc(=O)n(C)c(=O)n1C)CC2
",-0.6575,0.843633278042,3.413125536200884
"CCOc1ccc(NC(=O)N[C@H](C)[C@H](O)c2ccc(OC)cc2)cc1F
",3.4766,0.689100388249,2.729453149844732
"CCOc1ccc(O)c(C[NH+]2CCC(CNC(=O)c3cnn(C)c3)CC2)c1
",0.7493,0.680372497733,3.4340546331666917
"[NH3+]C[C@@H]1CC[C@H](C(=O)Nc2cc(Br)ccc2O)O1
",0.8827,0.7348761281139999,3.7163187017576016
"Nc1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1
",4.2926,0.6876623776809999,1.9839991962011536
"CCOC(=O)c1ccc(C[NH+]2C[C@@H](C)S[C@H](C)C2)o1
",1.365,0.857292276217,4.57068330782431
"CC[C@@H](CSC)N(C)C(=O)Nc1ccc(C(=O)N(C)C)c(C)c1
",3.3021199999999995,0.851268794297,2.971901103666207
"O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1ccc(Cl)cc1
",3.162,0.5792624290380001,1.9049224360970405
"COC(=O)C1(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CCCC1
",2.63364,0.8342640831010001,2.353942871971564
"CC(C)c1ocnc1CN1C[C@H](C)S[C@@H](C)C1
",3.1238,0.81767391009,3.941638400977766
"O=C(NCc1ccco1)C1CC[NH+](Cc2noc(-c3ccccc3)n2)CC1
",1.4409,0.6956112673829999,3.2631092310687912
"Cc1cc(C)n(C[C@H](C)CNC(=O)NCCO)n1
",0.42754,0.7030608906389999,2.809546754368103
"Cc1noc(NC(=O)c2cccc(C#N)c2)n1
",1.5019999999999998,0.8484546088070001,2.2573963895328646
"CCCC1CC[NH+]([C@H](C)[C@H](C)C[NH2+]C2CC2)CC1
",0.8318,0.682266359117,5.583035009449909
"O=C(COc1ccc(I)cc1)NCCc1c[nH]c2ccccc12
",3.5102,0.586563080296,1.957873642089794
"CCC[C@](C)([NH3+])C(=O)N(C)CCc1cccs1
",1.5497,0.831114183955,3.5691208233284764
"CCC[C@@H](C#N)NC(=O)C1(c2ccc(Br)cc2)CCOCC1
",3.3057800000000004,0.855725926171,3.053295162597431
"CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
",1.4095,0.560418682918,2.459485527003469
"Cc1cc(C[S@@](=O)[C@@H](C)C(=O)NCc2ccc(F)cc2)on1
",2.07572,0.8866326959119999,3.235042824629618
"Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)c(C(=O)[O-])c2)c(C)c1
",1.91686,0.581168225004,3.365649918333947
"C[C@@H](C[NH+]1CCCCC1)NC(=O)/C=C/c1c(Cl)nc2sccn12
",1.6359,0.809589206076,4.405356130606479
"CC(=O)c1ccc(NCCC2CCN(c3cc[nH+]cc3)CC2)c([N+](=O)[O-])c1
",3.3301,0.450932982905,3.1167888989009587
"CCCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1
",3.2997,0.7638843473610001,2.157771241505303
"Cc1c(C#N)c(NC(=O)COC(=O)c2cc3ccccc3[nH]2)n(-c2ccccc2)c1C
",4.24262,0.45959131005,2.3803194378681334
"Cc1nc2cc(F)ccc2cc1C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.47772,0.909751220545,3.8332879525856742
"CC(C)C[NH+](C)[C@H](C)C(=O)Nc1ccc(C(N)=S)cc1
",0.8185,0.691802891161,3.8439501596912318
"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)N1CCC(OCCCO)CC1
",3.1243,0.784736553823,3.3805769352698345
"CCC1(CC)[C@@H](NC(=O)N2CCC(C(=O)N(C)C(C)C)CC2)[C@H](C)[C@@H]1OC
",3.1145,0.758954239476,3.973347488292124
"CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)nc1
",2.8522,0.5815813479899999,2.2986285091339447
"Cc1ncccc1N[C@H](C)c1cn(C)nc1C
",2.60504,0.878485188757,2.8296806183900287
"O=C(NCCCn1cc[nH+]c1)NNS(=O)(=O)c1ccccc1
",-0.115,0.503471109604,3.2068090714724717
"Cc1nnc(CCC[NH+]2CCC[C@H](COc3ccccc3)C2)o1
",1.68452,0.85119596016,4.106328252359429
"O=C(Cc1cccc(F)c1)Nc1cc(Cl)ccc1N1CCCCC1
",4.6506,0.8347789417829999,1.8481070514816569
"CCc1nc2c(=O)n(CC(=O)N3CCCC3)nc(C)c2s1
",1.34622,0.867510309972,2.5309390571987933
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N[C@H](c1ccccc1)c1ccc(F)cc1
",4.25004,0.658299920256,3.0124446627049237
"COC[C@H]([NH2+]Cc1cscn1)c1ccc(C)o1
",1.4956200000000002,0.856646302326,4.221431191221452
"C[S@](=O)CCC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.1939,0.901046717493,3.7406540063027163
"CCCc1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccc(OC)c1
",2.88,0.796750390406,2.90042862995624
"Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(Sc4ccccn4)c(Cl)c3)cc21
",4.1319,0.475077163313,2.5413540397200998
"O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12O[C@H]1CCCCC[C@H]1O2
",3.7138,0.7176989094760001,3.8921893357208135
"Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N[C@@H](C)Cc3c(C)nn(C)c3C)c2)n1
",3.85388,0.6856629107950001,2.8684332876467984
"C[C@@H]1CCCC[C@@H]1NC(=O)COc1ccc(NC(=O)C2CC2)cc1
",3.1088,0.831237358185,2.5685373467240296
"Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC[C@](C)(O)c2ccsc2)c1
",3.97112,0.757224568389,3.285113471218347
"O=C1C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)[NH+]=c3ccccc3=C2O1
",-0.8892,0.7170712843029999,4.22037550245866
"CCS(=O)(=O)NCc1cc(-c2ccccn2)n(C)n1
",0.9214,0.8964749716429999,2.5345351554258237
"CC(C)(C)NC(=O)c1ccccc1NC(=O)C(=O)NCCC(F)(F)F
",2.222,0.722541688353,2.2258680193934257
"COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(F)c2)c1
",2.6384,0.820026992241,1.7173760875721076
"COc1ccc([C@@H](O)C[C@@H]2CCCC[NH2+]2)cc1
",1.2346,0.835667944213,3.945208099364484
"Cc1nc2ncnn2c(NCCC[NH+](C(C)C)C(C)C)c1C
",1.24484,0.7648198433939999,3.7350764341098337
"C[C@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N1CCCCCC1
",2.5607,0.655973999825,2.8871600557566257
"Cc1ccc(NC(=O)C(=O)NCCc2ccccc2F)c(C)c1
",2.7399400000000003,0.848231659011,1.82675395566614
"O=C(NCCc1nnc2ccccn12)Nc1cncc2ccccc12
",2.6417,0.5995191686060001,2.3317537309791376
"NS(=O)(=O)c1cccc(NC(=O)CSCC2CCCCC2)c1
",2.5860000000000003,0.8292533396230001,2.1276583447798103
"CCN(C[C@H](C)C#N)C(=O)CNc1cccc(Cl)c1C(N)=O
",1.85898,0.8050911262639999,2.9568433772586573
"CC(C)SCC(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]
",0.8314,0.837698974157,3.2194155096674395
"CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)N2CCc3ccccc32)c1
",2.428,0.879879521852,2.585247933469628
"O=C([O-])Cc1cccc(Oc2ncnc3c2CCCC3)c1
",1.4401,0.856992831062,2.7152297490576416
"Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)CC1
",0.73712,0.762278009252,4.086322461747736
"CC[NH+](CC1CC[NH2+]CC1)[C@H](C)c1ccc(F)cc1Cl
",1.4183,0.829153551755,5.207893301926354
"COc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1OC
",3.3484199999999995,0.43931704594,3.0139773757354917
"COCC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2s1
",3.615,0.6991893831129999,1.9990691436032044
"COc1ccc(CCNC(=O)C(=O)Nc2cncc(C)c2)cc1
",1.69602,0.829944020886,1.9652377611395124
"CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1
",2.7777,0.704909410211,2.4388881592535654
"O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
",4.7936,0.329273468772,2.2647545189964418
"COC(=O)c1cccc(CCNC(=O)N(C)[C@@H]2CC[NH+](C)[C@H](C)C2)c1
",0.7227,0.7843902390620001,4.0804179131324165
"CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)nc(C)c2c1
",3.76972,0.427829944224,2.8422737552412585
"O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12
",2.1707,0.416542867892,2.4078439942440117
"CC(C)c1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2
",4.1525,0.8633596204790001,1.946970596632157
"COc1ccc(CNC(=O)[C@@H](C)n2c(C(F)(F)F)nc3ccccc32)cc1
",3.9411,0.707944152189,2.596144725065073
"Cc1ccc(NC(=O)C2([NH+](C)C)CCC2)cc1S(C)(=O)=O
",0.40422,0.864190612304,3.232194949103498
"N#Cc1cccc(CS(=O)(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c1
",2.04808,0.775298180148,2.922446614788308
"O=C(NC1CCN(C(=O)N[C@@H]2CC[NH+](CC3CC3)C2)CC1)c1ccccc1
",0.6576,0.72469595205,3.83285894174572
"Cc1cc(C)nc(N2CCN(C[C@@H](O)c3ccc4c(c3)OCCCO4)CC2)n1
",2.1103400000000003,0.869020900539,2.8438200172914225
"C[C@H](CCBr)CCn1ccnc1C#N
",2.56598,0.7578784324619999,3.57575407081268
"C#CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(F)ccc21
",3.3715,0.6468957966860001,2.446853159253566
"COc1cc(F)c([C@H](C)NC(=O)c2c(C)cc(C)cc2C)cc1OC
",4.25916,0.844991147034,2.5350649844783195
"C[NH+]1CCC(CO)(Cc2ccccc2)CC1
",0.5163,0.7775562990739999,3.5506631910673954
"CC[C@@H](C)[NH+](C)CCNCc1cc[nH]c1
",0.4175,0.571923717505,4.741794416547625
"COc1ccc([C@@H](O)[C@H](C)NC(=O)Cc2ccccc2Cl)cc1
",3.1294,0.8422133286769999,2.613729539124135
"Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)[NH+]2CCCC2)c1
",1.61732,0.905848393763,4.134203729493253
"CC1=C(C(=O)N(C)C)[C@@H](c2cscn2)NC(=S)N1c1cc(C)cc(C)c1
",3.5579400000000003,0.798019085868,3.4032675549659004
"C[NH+](CCNC(=O)c1ccc2[nH]cnc2c1)C1CCCCC1
",1.1401,0.7852849109219999,3.806518255029191
"CCOc1ccc2c(c1)C[C@H](C(=O)NC[C@@H]1CCC[C@@H]1O)CO2
",1.9136,0.8750784214,3.2254787819454176
"O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1
",3.9118,0.705415841461,3.4223651816596528
"CCOC(=O)[C@@H](C)Sc1nnc2n1CCN2c1ccc(F)cc1
",2.6126,0.61599207652,2.822669352768932
"O=C(CC[C@H]1CCCO1)N1CCC[C@H]1CCc1ccccc1
",3.5694,0.784128749272,2.781421662538243
"Cc1sc2nc(CSc3ccc(C(C)C)cc3)[nH]c(=O)c2c1C
",5.01714,0.648172154146,2.325793138358449
"C[C@]1(CNc2ncccc2Br)CCCO1
",2.8251,0.911250110574,3.2766522899021666
"Cc1cc(F)cc([C@@H](O)c2ccc([C@@H]3C[C@@H]3C)o2)c1
",3.93222,0.876081459407,3.4381905883218153
"CCCC(=O)Nc1cc(C(=O)N2CCCCCC2)cn(C)c1=O
",2.1401,0.927320672814,2.114712849896911
"N=C1NC(=O)NC12CCCCC2
",0.97937,0.501480340649,3.6259233653588696
"N#Cc1csc(C(=O)N2CCC(C(=O)c3cccs3)CC2)c1
",3.41638,0.7937814306219999,2.5188178626812614
"NNC(=O)c1coc(CSc2cccc(F)c2)c1
",2.3145,0.386064478474,2.4600651997475715
"COc1ccc2c(c1)[C@H](NC(=O)CSC1=NCCS1)CO2
",2.0809,0.922658486264,3.1138226056012126
"CCc1nn(C)cc1CNC(=O)NNC(=O)Cc1cn2ccccc2n1
",0.7033,0.596252576189,2.751709115243287
"O=C(c1ccc(Cl)cc1)[C@H]1CCCN(C[C@H]2C=c3ccccc3=[NH+]2)C1
",0.7978,0.8384338058249999,3.828051371794805
"Cc1ccc(C)c(SCC(=O)Nc2nc3c(s2)COCC3)c1
",3.56344,0.847724555981,2.5290288516922512
"COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(F)c(F)c2)cc1
",4.7445,0.6955188129090001,2.5714034583318064
"Fc1cccc(Br)c1CN1CCC([NH+]2CCCC2)CC1
",2.2313,0.887549953222,3.7148420553383867
"COc1ccccc1CNS(C)(=O)=O
",0.7444,0.819428341847,1.7074239055301952
"CCc1ccc(NC(=O)C(=O)NCC#N)cc1
",0.8272799999999999,0.606222969452,1.9483726374870365
"Cc1nc(-c2cccs2)sc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
",4.07452,0.6671610327090001,2.6751594834599413
"C[NH+]1CCC[C@H](C(=O)NCc2cc(=O)[nH]c3ccccc23)C1
",0.069,0.771414819344,3.886405534051344
"CC[NH+](CC)[C@@](C)(CC)[C@H](O)c1ccccc1OC
",1.822,0.794624820097,4.090780635579796
"Cc1nn(-c2ccccc2)c(C)c1CNc1ncccc1F
",3.63534,0.7782661051790001,2.1147299505933503
"CCn1nc(C)cc1C(=O)/N=c1/sc2cc(F)ccc2n1CCSC
",3.47082,0.668221977274,2.7149468405722463
"C[NH+](C)C[C@H](N)CCC(F)(F)F
",-0.1993,0.644555447644,4.757227709250274
"CCOc1ccc(NC(=O)NCCc2cc(C)no2)cc1
",2.74592,0.8524353910699999,1.9780936204321709
"CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2Br)C1=O
",3.384,0.6950055414470001,2.6291114942958416
"CCc1ccc2oc(=O)cc(C[NH+]3CCC[C@H](N4CCCC4=O)C3)c2c1
",1.5251,0.854462743603,4.160398611383193
"COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccc(N(C)C)cc1
",2.2154,0.745273842007,2.2340750771301963
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(NC(=O)Oc2ccccc2)cc1
",5.2002,0.5482739299930001,2.774846788382256
"CC[NH+]1CCC[C@H]1CN(C)c1cncc(Cl)n1
",0.6334,0.8728964053799999,4.951878703760088
"C[NH+](C)C1(C(=O)Cc2ccc(C(C)(C)C)cc2)CCCC1
",2.553,0.901446145839,3.2405051588937086
"O=C(Cc1c(F)cccc1F)Nc1ccc2c(c1)CC(=O)N2
",2.6406,0.912344158301,2.1415201313803043
"CC(C)n1cc2cc(NC(=O)C(=O)N[C@@H](CCO)C3CC3)ccc2n1
",1.8329,0.701410017212,3.196967685022424
"Cc1noc(-c2ccc3c(c2)OCO3)c1C(=O)NCCc1cccc(Cl)c1
",4.00462,0.693725630529,2.2844833582877246
"O=C1[C@@H]2CCC[C@@H]2N1C[NH+]1CCC(c2ccccc2)CC1
",1.4173,0.843430593379,4.199336077339296
"CC(C)[C@@]1(C)CC(=O)N(CC[C@@H]2CCCC[NH2+]2)C1=O
",0.9136,0.78150083607,4.61965056248547
"Cc1c(C(=O)Nc2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2
",4.46822,0.529836239581,2.563761331485954
"C[C@H]1[C@@H](SC[C@H](O)CO)CC[C@H]1[NH3+]
",-0.5182,0.6028554885890001,5.061906349419138
"O=S(=O)(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)c1cc(F)cc(F)c1
",2.3165,0.781232319872,3.85591844025657
"O=C(OC[C@@H]1CC[NH2+]C1)C1CCC1
",-0.087,0.642047434843,4.233580658766023
"N#Cc1cc(Oc2cc([N+](=O)[O-])ccc2Cl)c([N+](=O)[O-])cc1C#N
",3.69206,0.59028851483,2.5669343424515567
"O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1
",4.5836,0.782713008602,1.8307036204321692
"C[C@H](CC#N)N(C)Cc1nnc(C2CC2)n1C
",1.42648,0.779508634441,3.236728850084329
"COc1ccc([C@H]2CCCN2C(=O)NCCc2cnn(C)c2)cc1
",2.5179,0.916026590336,2.5994549384545285
"CCc1ccc(CN(C)C(=O)C[NH+]2CCCSCC2)cc1
",1.2292,0.895467079672,3.8968774605822976
"O=C(c1ccccc1)C1CC[NH+](C[C@H]2CCCO2)CC1
",1.3432,0.849372672712,3.8006248637032334
"O=c1cc(C2CCC2)ncn1Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
",3.4861,0.6088551893509999,2.602973634366688
"COc1ccc(CN(C)C(=O)Nc2ccc(CSC)cc2)cc1O
",3.9277,0.8039693416689999,2.07277172477073
"O[C@@H](COCc1cccs1)C[NH+]1CCC[C@@H]1c1ccsc1
",2.1071,0.821079871229,4.730168620831679
"CN(C)c1cccc(C(=O)N2CCC[C@@H](c3ncccc3C(=O)NCc3ccccc3)C2)c1
",4.0974,0.600952051001,2.698385411864038
"CCN1C(=O)C(=Cc2ccccc2OC)C(=O)N(CC)C1=S
",2.0741,0.486501324776,2.327967972571372
"CC[C@@H](NS(=O)(=O)Cc1ccon1)c1ccc(OC)cc1
",2.2539,0.84989777837,2.8777915414167183
"CCOCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1
",2.9292,0.803671521248,2.293717347571372
"CCN(CC)c1nc(C(C)(C)C)nc(=O)n1-c1ccccc1
",2.7712,0.865978121625,2.5580541264175256
"COC(=O)c1ccc(CNCC(F)(F)F)[nH]1
",1.4532,0.7856829904379999,2.7360332696238245
"COc1ccc(-c2nnc3sc(-c4n[nH]cc4Br)nn23)cc1OC
",3.0226,0.5534298023040001,2.872156549809416
"Brc1ccnc2ccccc12
",2.9973,0.641259917736,1.8013421632203066
"C=CCNC(=O)c1ccc(NC(=O)Cn2ncc3ccccc3c2=O)cc1
",1.951,0.659345651108,2.08023705074911
"O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2
",4.5144,0.399192467342,2.2183413290204594
"CSc1ccccc1Oc1cc(N)cc(S(N)(=O)=O)c1C
",2.73882,0.6623378882159999,2.429310017193304
"O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N[C@H]1CCCc2ccccc21
",3.3113,0.715561802848,2.497799088449547
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccco2)C1
",0.9233,0.889789630447,3.721014560184837
"C#CCN1CCN(C(=O)CNc2cccc(C)c2C(=O)NC)CC1
",0.54392,0.7899149245329999,2.426288831544552
"COc1ccc(OC)c(-c2csc(NC(=O)Nc3ccccc3)n2)c1
",4.4713,0.677384015249,1.8804473900227965
"CCc1ccc([C@@H](NC)[C@@H](C)[NH+]2C[C@@H](C)[C@@H](C)C2)cc1
",2.0687,0.844551643134,4.655562981237322
"CCc1cc(CNC(=O)c2cnc(-c3ccccc3Cl)s2)on1
",3.9439,0.732768625149,2.4013880247220847
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",1.5474,0.829593924957,2.958998521706574
"O=C(Nc1c(F)cccc1F)c1cc(F)c(Cl)nc1Cl
",4.058,0.8167542699539999,2.249902974878616
"COc1ccc(-n2c3c(c(=O)[nH]c2=O)CN(Cc2cccnc2)CN3)cc1
",1.3146,0.7325307933249999,2.5322638316605057
"CNS(=O)(=O)c1ccc(N(C)[C@H](C)c2ccccn2)c([N+](=O)[O-])c1
",2.0953,0.634177079454,2.922372561299909
"O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cccc(Cl)c1Cl
",3.8632,0.591458762192,3.4634522485911265
"CCN[C@]1(C(=O)OC)CC[C@@H](N2CC[NH+](C)CC2)C1
",-1.1095,0.6696843797640001,4.757036863702393
"CCN1C[C@@H](COC(=O)CCc2ccc(Br)c(C)c2)CC1=O
",3.1017200000000003,0.716150555158,2.830318231384803
"COC(=O)c1ccccc1N(C)C(=O)CN1CCN(c2ccccc2)CC1
",2.2582,0.760712917026,1.99722666113872
"O=C(c1cccnc1N1CC[C@@H](Cc2ccccc2)C1)N1CCCCC1
",3.7767,0.8177347747329999,2.4959755174259755
"CC1CCN(C(=O)c2ccccc2NC(=O)N(C)[C@H]2CCc3ccccc32)CC1
",4.7099,0.787279028608,2.6769930156101864
"O=C(NCc1cc[nH]n1)NCC1(c2ccc(F)cc2F)CC1
",2.2189,0.794633784282,2.9432035060701316
"CN(C(=O)c1cccnc1OCC(F)F)C1CCOCC1
",1.9765,0.8385874631300001,2.5972105043956635
"COc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1ccccc1OC
",2.0623,0.8494071404440001,3.69805374271156
"CC(C)[C@H](Nc1cc[nH+]cc1Cl)C(=O)N1CCOCC1
",1.4494,0.924438573383,3.8061751849921146
"CN(C(=O)C[NH+]1CCC[C@H]1C(=O)NCc1ccco1)c1ccc([N+](=O)[O-])cc1
",0.5143,0.542090114542,4.097404647107998
"C#CCN(CC(=O)[O-])Cc1cn(CC)c2ccccc12
",0.8463,0.741870559683,2.9667995866002297
"O=C(Nc1cc(F)ccc1F)c1cc(-c2cccnc2)n(-c2ccc(F)cc2)n1
",4.6039,0.525902678888,2.186378915960521
"CCc1nnsc1C(=O)N1CCC[C@H](c2nc3c(C)cccc3[nH]2)C1
",3.30502,0.7683775317649999,3.0462869994036934
"CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
",3.5884,0.624682037632,3.8713087907344272
"O=C(Oc1cccc(F)c1)C1(c2ccc(F)cc2F)CCOCC1
",3.7577,0.6138888524189999,2.410810405799973
"Cc1cc2ncn(C[C@H](O)CN(C)CC#N)c2cc1C
",1.4694200000000002,0.8454058416369999,3.1750650201569504
"O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCc2ccccc21
",3.9053,0.621047136242,2.584793181771353
"CCCc1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccncc3)C2)n(C)n1
",2.2585,0.893995468863,2.8065683192187785
"O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
",2.9138,0.844933967462,2.59284045753704
"CC1(C)[C@H]2C[NH2+]C[C@@H]2CN1C(=O)c1ccncc1Cl
",0.7788,0.840109153661,4.480205223644339
"CN(C)C(=O)[C@H]1C[C@@H]1c1ccccc1Br
",2.6408,0.804297391849,2.9177452876277647
"COc1ccc(OCCN(C)c2cccc[nH+]2)cc1
",2.0245,0.799869221171,2.9862413910769643
"C[C@@H](O)CC(C)(C)C[NH2+][C@H]1CCO[C@@H]1C
",0.5243,0.7177390934160001,5.090942722181096
"Cn1c(=O)[nH]c2cc(C(=O)OCC(F)F)ccc21
",1.2885,0.851062490872,2.466284499775273
"CC[NH+](CC)C[C@H]1CCN(Cc2cc(C)ccc2O)C1
",1.4472200000000002,0.831866517352,3.709917217959148
"C[C@@H](O)CCC(=O)NCCNS(C)(=O)=O
",-1.1872,0.512436149881,2.6886006867646954
"CC[S@@](=O)CCNC(=O)CCc1cccc(Cl)c1Cl
",2.8108,0.83350624675,2.8611824878166576
"CCCCC1CCC(CCC2CC2)(C(=O)[O-])CC1
",3.2933,0.6842968597660001,3.0582203490688378
"COc1cc([C@H]2COc3cc4occc4cc3C2=O)c(OC)cc1C
",4.1173199999999985,0.691696350868,3.0760875682010944
"CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCc1ccccc1F
",2.9844,0.6919371264920001,2.837104910362143
"C[C@H]1Cc2cc(/C=C(\C#N)C(=O)NCCCn3ccnc3)ccc2O1
",2.31998,0.499340253504,3.0469869994036944
"CCCc1noc([C@@H](C)S(=O)(=O)c2nc(-c3ccccc3)c[n-]2)n1
",2.5762,0.674940035051,3.8098347436876576
"Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1
",2.50562,0.7040442134720001,2.8376964186664666
"CC[C@@H](C(=O)NCCC[NH+]1C[C@@H](C)C[C@@H](C)C1)n1nc(C)c2sc3ccccc3c2c1=O
",2.93782,0.533611017741,4.656300209938116
"CCC(CC)N(CC(C)C)C(=O)c1cc(N)ccc1C
",3.86402,0.7761601783,2.3494165210808418
"O=C(CSCC(F)(F)F)N1CCC[C@H]2CCC[C@H]21
",3.073,0.782639754499,3.275894701757601
"CNS(=O)(=O)Cc1cccc(CNC(=O)c2cc(F)ccc2O)c1
",1.5105,0.7413211257979999,2.104385950843165
"C[C@@H](CCO)C[NH2+]Cc1ncc(-c2ccccc2)s1
",1.892,0.816825672748,3.718444881576744
"CCN(CC)C(=O)c1ccc(S(=O)(=O)N[C@H](C)c2cc(C)oc2C)cc1
",3.41794,0.784233658148,2.6804987142291736
"COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@]3(C)O2)ccc1Cl
",2.3496,0.459525751292,4.3583524817469526
"CCN(CC)c1ccc(C[NH+]2CC[C@@H](N3CCCC3)C2)cc1
",1.7858,0.8651092550980001,4.062703267567828
"CCc1nn2cc3c(nc2c1-c1ccc(OC)cc1)C[C@@H](c1ccc(OC)cc1OC)CC3=O
",4.8972,0.3924394468770001,3.123155218060853
"Cc1cccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c1C
",2.5499400000000003,0.675950218512,3.873209126173237
"[O-][n+]1ccccc1OCC#Cc1ccc(OC(F)(F)F)cc1
",2.6491,0.495538692327,2.8176724887004045
"CC(C)[C@H](C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1)N1C(=O)c2ccccc2C1=O
",1.8434,0.6763301703010001,3.9859173989485033
"COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1
",2.6898,0.535872707606,2.6485839682390875
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",2.7094400000000003,0.8353335747,3.713699485783346
"O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(C2CC2)nc2ccccc12
",4.3574,0.404478339622,2.339101424350192
"CCOc1ccc(C(=O)N[C@@H](CO)c2ccco2)cn1
",1.5367,0.843394119883,2.7442698784565462
"O=C(NCCc1cn2ccccc2[nH+]1)[C@H]1SCCc2ccccc21
",2.4427,0.7939740310510001,4.081317240023136
"CCC[C@@H](O)C[C@H]1CCOC2(CCOCC2)C1
",2.5133,0.821858071355,4.064255911257156
"CSC[C@H](C)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",4.4105,0.7710935289730001,2.738858228508576
"COc1ccc(SCCC(=O)Nc2nc3cc(C)cc(C)c3s2)cc1
",5.0426400000000005,0.590553614466,2.1898161332513983
"CCC[C@H](CS)Cn1nnc(-c2ccccc2)n1
",2.6862,0.810562464374,2.9438767809349438
"CSCc1cc(NC(=O)CN2CCCOC2=O)ccc1Cl
",2.9838,0.8933642087739999,2.3901002045260427
"CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C)c2ccccc2)cc1
",2.9937,0.7995584571690001,1.9001719648291784
"CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1
",4.7554,0.417443194812,2.7631716044726726
"Cc1cc(N2CC[C@@H](NC(=O)NC3CCCCC3)C2=O)ccc1F
",2.87132,0.886510594299,2.703468001606211
"CC(C)(CCCOc1ccc(F)cc1)C(=O)[O-]
",1.7608,0.715888076323,2.36448798652283
"CCN(CC)C(=O)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1
",2.1533,0.789939950624,3.4577300298697637
"C(=C1CC[NH2+]CC1)c1nccs1
",0.8837,0.695106893037,4.654460792177068
"CC(C)C[C@@H](C[NH3+])C(=O)N(C)Cc1ccc(C#N)cc1
",1.42088,0.8606319429289999,3.2255342509261813
"CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccccc2F)N3)C1
",4.831,0.791859124021,3.745423748040219
"CCCCC1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
",4.3274,0.7361795049330001,1.9105117208973998
"O=C(NCc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1
",4.5768,0.843745743433,1.6320977098525289
"O=C(c1ncncc1Cl)N(Cc1cc(F)ccc1F)C1CCCC1
",3.9932,0.806843684641,2.46129796236106
"Cc1ccc([C@H](NC(=O)c2ccccc2)c2ccccc2)cc1
",4.5144199999999985,0.7212586132340001,1.963771890965523
"Cn1cnnc1C1CC[NH+](Cc2cc(C#N)cs2)CC1
",0.71078,0.92045923001,4.178239402818493
"O=C(Cc1ccccc1Cl)N1CCc2c(F)ccc(F)c2C1
",3.7456,0.800881102218,2.201259585474599
"CC(C)(C)N(C(=O)[O-])[C@@H]1CCCCC1=O
",0.9419,0.659163243908,3.603742698599016
"CCc1ccc([C@@H](C)C(=O)NNC(=O)Cc2ccc(F)cc2)cc1
",2.8817,0.8227880287989999,2.367093624622351
"O=C(c1cccc(N2CCCN(Cc3ccccc3)C2=O)c1)N1CCN(c2ccccc2F)CC1
",4.6204,0.5204190941669999,2.204088270934124
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",2.2385,0.914805618055,2.90823524355085
"CC[NH2+][C@@H](CC(=O)Nc1ccc(C)c(C)c1)C(=O)[O-]
",-0.6661600000000001,0.745425965574,3.714459706751568
"CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
",4.4434,0.6096207211860001,2.064866698212251
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1cc2c(cc1O)OCO2
",3.1617,0.918566444197,3.239082811612493
"COc1cccc2c1OC[C@H](N[C@@H](C)c1cnc(C)s1)C2
",3.11442,0.930148962457,3.3984268961978565
"CN(C)C(=O)N1CCN(CC#N)CC1
",-0.19082,0.563943402584,2.3284129743561053
"C[C@@H](NC(=O)CSCc1ccccc1Cl)c1ccccc1
",4.4506,0.815110480543,2.1958589990438355
"c1ccc(Cn2c(N3CCCCC3)nc3ccccc32)cc1
",4.0749,0.698099743159,1.7940548257182272
"CC[C@@H]1CCC[C@](C#N)(Cc2nccs2)C1
",3.79578,0.7732319547740001,3.7111936240237178
"O[C@H](Cc1nc(-c2ccccc2)cs1)c1ccco1
",3.6792,0.765598877686,2.616207508949371
"COc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)c2cccc(Cl)c2)cc1OC
",5.1981,0.536873510075,2.279639280495584
"CCN1CC[NH+](CCCCNC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)CC1
",0.7237399999999999,0.7168857094509999,3.9777676955181547
"COc1ccc2c(=O)c(-c3ccc(N)cc3)c(C)oc2c1
",3.35922,0.717605590449,2.021297336207919
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",1.1738,0.8202442813549999,2.137625342298419
"CCOC(=O)[C@]1(CC)O[C@@]1(C)C12CC3CC(CC(C3)C1)C2
",3.7036,0.569236982324,5.033128779646164
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",2.1698,0.514293231589,4.224887713689409
"CSC[C@H]1CCCN1C(=O)Nc1c[nH]nc1-c1ccccn1
",2.8310000000000004,0.902891061556,3.392751908875346
"Cc1c(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)cnn1-c1cccc(Cl)c1
",3.6421,0.613408556307,3.1976719617358684
"C[S@@](=O)c1ccc(NC(=O)N[C@H](CO)c2ccc(Cl)cc2)cc1
",2.9325,0.7668446403370001,2.896725452585674
"COc1ccc(Cc2nc([C@H]3CCCC[NH+]3C)n(-c3ccnc(C)c3)n2)cc1
",2.30982,0.741390843272,4.036081418718949
"Cc1ccc(NC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)cc1[N+](=O)[O-]
",4.16202,0.61933197555,2.615058377032124
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
",4.19422,0.732889331387,2.224069098844557
"CSC1(C#N)CCN(C(=O)Cc2ccc(F)c(F)c2)CC1
",2.75508,0.857375184145,2.5787043631377387
"Cc1cnn(CCCNC(=O)NC[C@H]2CCC[C@@H]2O)c1
",1.04182,0.6906094700100001,3.1473946177158285
"O=C(Cn1cc(Br)ccc1=O)NC[C@@H]1CCCO1
",0.906,0.911761376773,2.6480479086759807
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",4.17132,0.612720270992,2.459079807991868
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",3.05994,0.678560468305,3.3456358515612585
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",2.5437,0.801254732916,4.013012750281068
"COc1cc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)cc(OC)c1OC
",2.3598,0.549530157985,2.2905320539614777
"CCOC(=O)[C@H](C)n1nnc2ccccc21
",1.5554,0.7416106141709999,2.506565392421537
"Cc1cccc(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)cn34)n(C)c2=O)c1
",1.90264,0.461216902841,2.549983687538587
"CCc1nc2ccc(C(=O)Nc3ccc(C)cn3)cc2nc1CC
",3.71032,0.7731621398209999,2.2362735279719197
"Fc1ccc(CCn2c(CCCl)nc3cnccc32)cc1
",3.5944,0.657525761112,2.191100619171136
"COCc1nc2n(n1)C[C@H]([NH2+][C@H](C)Cc1ccsc1)CC2
",0.9954,0.87817640231,4.552741398089407
"CC[C@H](c1ccncc1)[NH+](C)CCC(=O)NC(C)C
",0.9621,0.781638965209,4.156297012189612
"CCOC(=O)CNC(=O)C1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1
",-0.7359,0.610631435713,4.236894722282468
"CC[NH+]1CCC(CNC(=O)CN2C(=O)CSc3ccccc32)CC1
",0.5563,0.833257330432,3.4328495263980443
"Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)s2)n1
",2.4375400000000003,0.692860107861,2.6732231168021414
"C[C@H](C1CC1)N(C)C(=O)NCC[NH+]1CCCCC1
",0.4951,0.751094078395,4.480419727680505
"COc1ccc2c(c1)[n+]([O-])c1cc(Cl)ccc1[n+]2[O-]
",1.9218,0.389745846296,3.1085836314780737
"CCCc1nc(C)c(C(=O)Oc2cccc(C(=O)N(C)C)c2)s1
",3.32502,0.611150863815,2.2193947180287807
"Cc1cc(C)c(OC(=O)c2cn(Cc3cccnc3)nn2)c([N+](=O)[O-])c1
",2.46564,0.29930598122200003,2.5265569920980115
"O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1
",3.4323,0.655750536385,3.317743498130395
"Cc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3Cl)s2)cc1
",5.5773199999999985,0.54814429965,2.179340874079044
"CN(C)C(=O)c1cn(-c2cccc(Br)c2)nn1
",1.7316,0.854074383795,2.2503071710385925
"CC[NH+]1CCN([C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
",0.1422,0.614610696126,3.654275608433984
"C[NH+](C)CC(=O)NNC(=O)c1occc1-c1ccccc1
",-0.1479,0.706825607612,3.0387972058298214
"CCc1noc([C@H](C)[NH+](C)Cc2csc(Br)c2)n1
",2.2319,0.916035942315,4.570194394065294
"O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccc2ccccc2c1
",2.3301,0.7103892804909999,2.2141307594702493
"CC(=O)Nc1ccc(-c2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1
",3.7625,0.581829892055,2.218492234027371
"Cc1cc(C)cc(-c2nnc(SCCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)c1
",4.3825400000000005,0.341793884059,2.2648472720239092
"NC(=O)[C@H]1CCCN(C(=O)c2ccccc2OCCOc2ccccc2)C1
",2.4819,0.760766212679,2.3499710445916997
"C[C@@H](CS(C)(=O)=O)N(CC1=Cc2ccccc2OC1)C1CC1
",2.3599,0.807525543783,3.315249126718978
"C[C@@H](CSc1ccccc1)C(=O)NCc1ccc([S@@](C)=O)cc1
",3.4686,0.7633581875409999,2.9660693209288684
"CCOc1ccccc1N1CCN(C(=O)Nc2cc(OC)ccc2F)CC1
",3.5871,0.848773128312,1.9426548329668931
"CNC(=O)C1=CCN(C(=O)NC2CCCC2)CC1
",1.0167,0.7800922964229999,2.48906338979282
"NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc2c(c1)OCCO2
",1.3085,0.859365286147,2.673573411455605
"CC[C@H](NC(=O)N1CCC(Cc2cccc(F)c2)CC1)c1ccncc1
",4.3361,0.8310181160969999,2.663220560383019
"Cc1nn2c(=O)cc(C[NH+](C)[C@H]3CCc4ccccc43)nc2s1
",1.16162,0.795272654115,4.183448922865395
"CCN(C(=O)c1cc(F)ccc1F)[C@@H]1CCN(c2ccccc2)C1=O
",3.2324,0.840939086732,2.7243226587443523
"Cn1cncc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1
",3.0442,0.859723787673,2.70419669004704
"CCCCn1c([S@@](=O)CCc2scnc2C)n[nH]c1=O
",1.48672,0.847486145676,3.6629293058712338
"CCOC(=O)c1coc(NC(=O)NCCOC)n1
",0.6192,0.5822755912340001,2.4122529644534527
"C[C@@H](CCc1ccccc1)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21
",3.2802,0.5159598285570001,2.6947841198555267
"CCC(C)(C)C1CCC(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
",3.3634,0.7960604860420001,2.2854248297472517
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)C1
",-0.3613,0.786269184248,4.1792121899758925
"C=CC(=O)NCCNC(=O)c1ccccc1C(C)=O
",0.9212,0.460293103094,2.028159002696116
"NC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1
",2.4363,0.754642674708,1.811491620792026
"C[NH+]1CC[C@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H]1c1ccc(F)cc1
",1.492,0.658041015159,3.9427485868065695
"CCOC(=O)N1CCC[C@@H](C(=O)OC)C1
",1.0279,0.654349360928,2.353516489910893
"CC[C@H](C)Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",4.7696,0.825666786605,2.029719311951266
"CC(C)c1nc2cc(NC(=O)C(=O)NC[C@H]3CCC[C@@H](C)C3)ccc2o1
",3.8322,0.789161499394,3.144341110856322
"O=C(Nc1cccc(NC(=O)c2cccs2)c1)C(=O)NC1CCCCCCC1
",4.168,0.6482937850930001,2.0725767754318927
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)C1
",3.6464,0.783069397667,2.9035677790622483
"COC(=O)[C@@H](CSc1ccncc1)NC(C)C
",1.7133,0.623336850123,2.8332010766551683
"C[C@@H]1C[C@@H]1C(=O)NCC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
",3.0064,0.792958827147,2.5878167694443093
"C=CCNC(=S)NNC(=O)Cn1ccc2ccccc21
",1.3226,0.456155839278,2.352795147618158
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(C(=O)c3cccnc3)CC2)c1
",3.3147,0.7247533326700001,2.6358052187741325
"CC(C)Nc1cccc(CNC(=O)N2C[C@H](O)C[C@@H]2C2CCCCC2)c1
",3.732,0.728956143164,3.1121782537948364
"Cc1ccc2cccc(NCC3CC[NH2+]CC3)c2n1
",1.92852,0.8859688584200001,3.285978613854187
"C/C(=N/NC(=S)Nc1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1
",3.898,0.413629075267,2.134852566386739
"CC[NH2+][C@H](CC)[C@H](C)Cc1cc(Cl)ccc1[N+](=O)[O-]
",2.7887,0.614712208929,4.04819421024043
"COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Cl)cc32)cc1OC
",2.7699,0.795226143258,2.68374694923647
"CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1
",2.0171,0.565173345189,2.9753857404571478
"O=C(CSc1ccc(Br)cc1)NC[C@H]1COc2ccccc2O1
",3.4974,0.7714876409129999,2.552185897854157
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1ccc([N+](=O)[O-])cc1F
",0.3344,0.603714998004,3.547281291802252
"CCC[C@H](C)NC(=O)c1cn2cc(-c3ccccc3Cl)n(C)c(=O)c2n1
",3.2718,0.734448007102,2.99785179115225
"CCc1ccc([C@H](C)CC(=O)N(C)[C@@H](C)CS(C)(=O)=O)cc1
",2.6341,0.7716474911669999,3.045023343827776
"COc1cc(C(C)=O)ccc1OCC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",3.5139,0.7575960196989999,2.9154398508198116
"CC(C)(C(=O)N1CCOCC1)c1cccc(Cl)c1
",2.4764,0.8232633247650001,2.110451118299608
"O=C1NC(=O)[C@@H](CC(=O)N2CCOCC2)N1
",-1.5567,0.5919770949750001,2.825346930883077
"Cn1ccc(Nc2snc3ccccc23)n1
",2.7734,0.731499203276,2.56357466192771
"CNS(=O)(=O)c1cccc(CNC(=O)N(C)[C@H](C)c2ccco2)c1
",2.0903,0.836967121567,2.7789155951890976
"COc1ccccc1OCC(=O)N1CC[C@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1
",3.3401,0.585338490198,2.6905760559188447
"Cc1csc2nc(CSc3nnc(C4CC4)n3Cc3ccco3)cc(=O)n12
",3.46692,0.452132774201,2.7472164943824016
"CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OC(F)F
",2.9364,0.8393555829539999,3.433807560383018
"O=C(CSCC(=O)N1c2ccccc2CCc2ccccc21)N1CCc2ccccc21
",4.7724,0.574424191475,2.359189079764697
"C[C@@H](CNC(=O)OC(C)(C)C)N(C)C(=O)Cn1ccnc1
",1.2547,0.897472563528,3.0319667462965825
"COc1ccc(CNC(=O)Cc2nnc([S-])n2Cc2ccccc2)cc1
",2.0997,0.650510724465,2.4351901048482785
"COC(=O)NCC(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
",0.9551,0.883402297825,3.1377366329524428
"N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)[O-])CC1
",-0.29112,0.788272610921,2.5149823688180124
"C#Cc1cc(F)c(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)c(F)c1
",3.4153,0.790120583089,4.548161098988889
"Cc1ccoc1[C@@H](C)[NH2+][C@@H](c1ccc2c(c1)OCCO2)C1CC1
",3.13492,0.909800917582,4.054430041746513
"CC[C@@H](C(=O)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1
",4.0549,0.862424093211,2.202773537865232
"C[C@@H](Cc1ccco1)NC(=O)N1CCN(c2nccs2)CC1
",2.1989,0.940709447549,2.807076908875347
"CC(C)[C@@H](C)N(C(=O)NCc1ccnc(OC2CCC2)c1)C1CC1
",3.7314,0.804381024621,3.0622204902939933
"CC[C@H](C)[C@@H](C)[NH2+]C[C@@H]1COc2ccccc21
",2.1606,0.832616801362,4.222822723679273
"CNC(=O)c1ccc(OCc2cc(=O)n3ccccc3n2)cc1
",1.6331,0.801656216639,2.0231257869598487
"CCCNC(=O)[C@@H](C)n1c(=S)[nH]c2cc(Br)cnc21
",2.94359,0.8316628445379999,3.116934262964586
"CC1(C)C(C(=O)NC[C@@H](O)c2ccccc2)C1(C)C
",2.5184,0.873414431553,2.6083458605977206
"Nc1nccnc1C(=O)NC1(c2cccc(Cl)c2)CC1
",2.1313,0.90979807649,2.452170190995833
"CC(C)c1nn(C)c(N2CCOCC2)c1C[NH+]1CC[C@H]1c1ccc(Cl)cc1
",2.5634,0.8512295481700001,4.1803324144268865
"CCC[C@@H](C)NC(=O)[C@H](C)N[C@@H](C)c1ccc(C)c(F)c1
",3.47802,0.7904161861319999,2.9955384985346227
"Cc1cc2nn(-c3cccc(Cl)c3)nc2cc1N
",2.9645200000000003,0.676386385212,2.255704113774719
"Cc1ccccc1OCC(=O)N/N=C\c1ccccn1
",1.91912,0.669897377274,1.9794081030837452
"CCC[C@H]1C[C@@H]1NC(=O)N1CC[C@H](CSC)C1
",2.5695,0.8178791001260001,3.689093877525428
"C[C@@H]1C[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)C/C1=N\N
",3.9507,0.506719600947,4.593871468735977
"N#CCc1cccc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c1
",2.38208,0.906799162411,2.153324388358449
"CC(C)[C@@H]([NH3+])CCc1ccccc1Br
",2.6482,0.855379958484,3.3308577456803232
"Cc1nc(/C=C/C[NH2+]C(C)C)cs1
",1.43652,0.7852335079260001,3.9839974423165176
"C=C(C)CN(CC)C(=O)CS/C(N)=N/c1ccccc1
",2.7906,0.494872104545,2.6219074037830463
"O=C(Nc1ccc(F)cc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O
",4.0877,0.54629783046,1.9464036985088156
"C=CCCC[C@H](C)N1CCO[C@H]([C@@H]2CCCO2)C1
",2.611,0.534767185078,3.729245532327672
"COc1ccc(-n2cc(CNC(=O)c3ccc(C)c(C)c3)nn2)cc1
",2.82274,0.7725204438400001,1.98545860345725
"CC(C)CCOc1ccc(NC(=O)N2CCC(N3CCCC3=O)CC2)cc1
",3.7302,0.8027929223899999,2.1709491386611983
"Cc1cccc(C)c1NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",2.1364400000000003,0.873704201311,4.893543269676004
"O=C1c2ccccc2C(=O)N1CCSc1ccc(-c2ccncc2)nn1
",2.9269,0.50852916106,2.3011669388563742
"COc1ccccc1Oc1ncnc(Nc2ccccc2C)c1[N+](=O)[O-]
",4.23772,0.501987184864,2.1350107784449492
"CC(C)[C@H](C)NC(=O)CCCN1C(=O)COc2ccccc21
",2.3529,0.8782591780519999,2.5994506399598354
"CNC(=O)Nc1ccc(NC(=O)C2=Cc3cc(F)ccc3OC2)cc1
",2.9915,0.794702892465,2.24748243877686
"COC(=O)c1sc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1C
",2.19172,0.7251999658759999,2.064005521890929
"Cn1cnnc1C1CC[NH+](Cc2cccc3c2N(C(=O)OC(C)(C)C)CC3)CC1
",2.0752,0.863527932253,3.7507277733035904
"C[C@@H]1CN(C(=O)c2csc(CC[NH3+])n2)C[C@H]1C
",0.6555,0.876457181612,3.9887978117797287
"C[C@H]1Cc2cc(-c3cc(CC(=O)Nc4ccc(Br)cc4)no3)ccc2O1
",4.6087,0.6487708412550001,2.714833483459941
"COC(=O)NC(C)(C)C(=O)N(C)Cc1c(C)nc2sc(C)cn12
",2.10564,0.929894185124,3.009151122280265
"COCCCCn1nnc(-c2cc(OC)ccc2Br)n1
",2.5378,0.723246560174,2.3231740949865785
"O=C(c1ccccn1)N1CCC[C@@H](CCc2ccc(F)cc2)C1
",3.7057,0.8380563781010001,2.3837980677737893
"Cc1noc(C)c1CCCNC(=O)c1cnn(C)c1-n1cccc1
",2.17824,0.706198753678,2.5780943424515566
"CC[C@H](C)CS(=O)(=O)N(C)[C@@H]1CCCC[C@@H]1C
",2.8728,0.757005243048,3.625845031371581
"C[C@]1(C[NH2+]Cc2cncn2C2CC2)CCCO1
",0.8505,0.836378500183,4.375714079761485
"CCc1c(C)sc(NC(=S)NC(=O)c2ccccc2)c1C(=O)OC
",3.53232,0.6282364174289999,2.136767069724284
"CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
",4.0913,0.633008252721,2.0221998523549694
"NC(=O)c1ccc(N[C@@H]2CCCN(c3ccccc3F)C2=O)nn1
",1.3221,0.8906620911579999,2.866669359072274
"CC[C@@H](C)[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1
",-0.9571,0.59918182393,5.81528940833106
"O=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1ccccc1
",4.0744,0.46503589874,2.227257692607252
"CC[NH2+][C@H](C[C@@H]1CCCN(S(C)(=O)=O)C1)c1cnccn1
",0.1627,0.8321594195350001,4.173359360343879
"COCCN(Cc1ccsc1)S(=O)(=O)c1ccc(F)cc1F
",2.8636,0.7678758922519999,2.3300673672750296
"Cc1nn(C)c(C)c1CN(C(=O)Nc1ccc(-n2cncn2)cc1)C1CC1
",2.81414,0.748862323759,2.4629160428096815
"O=C(Oc1ccc(-n2ccnn2)cc1)C1CC=CC1
",2.1389,0.480480877903,2.603973943524517
"CCOc1ccc(C(=O)Nc2cc(C(=O)N3CCCCC3)cn(C)c2=O)cc1OCC
",3.0611,0.724958877075,2.2063673640798527
"CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)C2)cc1
",3.4386,0.413312676031,2.846739986782765
"CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(N)=O
",2.5319,0.8058138722689999,2.616825869965496
"Cc1cc(OC(F)F)c(C(=O)N(C)[C@H](C)Cc2cccs2)s1
",4.422619999999998,0.7421366784550001,3.1758348896445776
"CC[C@H](C(=O)NC1CC[NH+](C)CC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
",0.6413399999999999,0.772435287353,3.951338274668733
"CCC[NH2+][C@@H](C(C)(C)C)[C@](C)(CC)[NH+](C)C
",0.6877,0.6816867382039999,5.6415736741909415
"Cc1ccc(-c2cc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)c3ccccc3n2)c(C)c1
",4.82554,0.360408219315,2.865751399442951
"COC[C@H](C)[NH+]1CCN(CC(=O)N[C@H]2CCCC[C@H]2C)CC1
",-0.0833,0.7428690013249999,4.368024536246319
"CC[C@H](C)OC(=O)C[C@H]1C(=O)NCCN1C(=O)Cc1ccccc1C
",1.5963200000000002,0.801018598422,3.0923769868587154
"CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1
",3.82322,0.570037241043,2.9020849563637867
"CC(C)[C@@](C)(O)CN[C@@H]1C[NH+](Cc2ccccc2)C(C)(C)C1
",1.619,0.753366054893,4.6028771913331665
"Cc1cc(F)c([C@@H](C)[NH2+][C@H](C)CCCO)cc1F
",2.05862,0.808500744711,4.143459278680679
"CC(C)(C)C[C@@H](CO)NC(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1
",1.8471,0.8570904524940001,3.080489361440657
"Cc1ccc(C(=O)Nc2cc(C)cc3cccnc23)nc1
",3.49894,0.762124574254,2.0566866973552465
"C[C@@](N)(C(=O)Nc1cc(C(=O)[O-])ccc1F)C(F)(F)F
",0.4074,0.805890647563,3.4376505405189404
"CC[NH2+][C@@H](C)c1ccc(Sc2ccc(F)cc2)c(F)c1
",3.7603,0.861950414806,3.4463309542228835
"CCC([NH3+])(CC)C(=O)NC1CCN(S(C)(=O)=O)CC1
",-0.6727,0.733759495673,3.167118481986056
"CNC(=O)Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12
",3.6315,0.763624044514,1.9216068736702727
"C[C@H](NC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)c1cccs1
",5.1763,0.759236104806,2.8094703975241155
"N#Cc1ccsc1NC(=O)CCSc1nnnn1C1CC1
",2.06208,0.8220286624619999,2.6001482358167856
"Cc1c(CCC(=O)NCc2ccnc(OC3CCC3)c2)cnn1C
",2.30382,0.8479823607610001,2.4310929849854936
"COc1ccc2[nH]cc(CC(=O)Nc3ccc(Cl)cc3F)c2c1
",4.1502,0.7246885360780001,1.9574498321454303
"COc1cccc2c1OCC(C[NH+]1CC[C@]3(CCCN(C)C3=O)C1)=C2
",0.9982,0.903003182012,4.946916429015534
"CCN(CC)c1ncc(-c2nc3ccccc3o2)cn1
",3.131,0.717598553921,2.3271638060015167
"COC(=O)N1CCC[C@H](C(=O)N[C@H](C)c2cccc([N+](=O)[O-])c2)C1
",2.2504,0.6729783519820001,2.8102608350004594
"COc1ccccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1
",3.592,0.790436731005,2.554522233723379
"Cc1ccsc1C(=O)NC[C@H]([C@@H]1CCOC1)N1CCOCC1
",1.52362,0.9006595816769999,3.301839806029366
"COC1=CS(=O)(=O)C=C1OC
",0.3904,0.623706170335,3.594502193061155
"O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.1418,0.601516754569,1.960089417353576
"CSCCC[NH+]1CCC[C@H](C(=O)c2ccc(Cl)cc2)C1
",2.5707,0.642389084079,4.168730650104491
"O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccn1
",3.2639,0.741234698211,1.6635266840164746
"C[C@@H](Sc1ccccc1)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",4.3021,0.7222630272059999,2.9037226842576866
"CC[C@@H](C(=O)[O-])[NH+](C)[C@@H](C)Cc1cccs1
",-0.2777,0.7702058248870001,4.937728856900824
"COc1ccc(C(=O)NC2[C@H](C)CCC[C@H]2C)c(OC)c1OC
",3.2669,0.8891701753869999,2.9879911806076507
"Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3cc(C)oc3C)nc2c1
",5.36498,0.454044700674,2.538382422948933
"CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)[C@H]1CCc2ccccc2C1
",2.1026,0.91159331697,2.7168633371963367
"CCn1nccc1[C@H](C)[NH2+]Cc1ccc(O)cc1
",1.4332,0.84688549984,3.7139954199881964
"C[C@H]1COC2(CCN(C(=O)NC3CCC([NH+]4CCCCC4)CC3)CC2)O1
",1.3034,0.783433792571,4.741842311464321
"C#CCOC(=O)c1sc(-c2ccc(F)cc2)nc1C
",3.04762,0.6308646566780001,2.2582103368481756
"C[C@@H]1C[NH+](CCC(=O)N2CCOCC2)C[C@@H](C)S1
",-0.35600000000000004,0.7903823325939999,4.5884493804906334
"O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
",3.9125,0.477112307519,1.850685133435654
"C[C@H]1CCC[C@@]1(C[NH3+])Sc1ccccc1
",2.5794,0.8340809169169999,4.064940365947063
"CCOC(=O)c1c(NC(C)=O)sc2c1CCN(C(=O)OC)C2
",2.0077,0.863252754428,2.3038664341098354
"CC(C)(CSc1ccc(Br)cn1)C(=O)NN
",1.9523,0.388205619335,2.8605391730227514
"COc1ccc(C=O)cc1C[NH+]1CCN(C)C(=O)C1(C)C
",0.1432,0.824090528197,4.045600942363674
"COc1cccc([C@@H](CO)NC(=O)Cc2c(C)nn(C(F)F)c2C)c1
",2.2959400000000003,0.802163567089,2.9078647143358207
"COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)/C=C/c2ccncc2)c1=O
",0.8991,0.538949373969,2.7961383100161594
"CCOc1ccc(C2=CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)cc1
",3.2685,0.837698849572,4.157997606209808
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",1.93772,0.856360784306,2.60394512681437
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",4.4711,0.535081492843,2.4511710628288625
"CCOc1cc(CNc2cccc(N(C)C(C)=O)c2)cc(Cl)c1OC
",4.3421,0.762183579789,2.202983008751893
"O=C(CCCc1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1
",3.5515,0.650552172249,2.6733419290921674
"C[C@H]1CN(C[C@@H]2CCCN2C(=O)[C@@H]2Cc3cc(F)ccc3O2)C[C@@H](C)O1
",2.2294,0.829119741198,3.6173609299788136
"Cc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(C(C)C)[nH+]1
",0.29382,0.8042107471690001,4.339400535153935
"Fc1ccc(-c2nnn(Cc3coc(-c4ccccc4)n3)n2)cc1
",3.1825,0.5688258473860001,2.2109391961893685
"C[C@](NC(=O)N[C@@H]1CCC(=O)NC1)(C(=O)[O-])C(F)(F)F
",-1.3649,0.630933505931,4.03841918950032
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)Cn1nnc(-c2ccccc2)n1
",2.2072,0.7166059083409999,2.8822633522840064
"OCCC[NH+](Cc1ccccc1)Cc1ccsc1
",1.7156,0.786132634268,3.843515303877892
"CCC(CC)NC(=O)[C@H](C)[NH2+]C[C@]1(C)CCCO1
",0.8122,0.7204833782979999,4.4110288430448845
"C/[NH+]=C(\N[C@@H]1CCN(c2ccccc2)C1)N[C@@H]1C[C@H]1C
",-0.0807,0.5490972223939999,3.908340560711936
"CCCOC(=O)c1c(N)cccc1Cn1cnnc1
",1.4754,0.65633071608,2.631907917883492
"O=C([C@H]1C[C@H]1c1ccccc1F)N(Cc1cccnc1)c1ccc(F)cc1
",4.6967,0.628493013448,2.917436456538619
"CC[C@@](C)([NH3+])CN1CCO[C@H]2CCCC[C@@H]21
",1.0404,0.7931305192829999,4.219188463340895
"O=C(C[C@@H](O)c1ccccc1)NC[C@@H](O)c1c(Cl)cccc1Cl
",3.2667,0.733488891599,2.8736759333549045
"CCOC(=O)c1nnc2ccccc2c1N1CC[NH+](C(C)C)CC1
",0.9198,0.858140146902,3.4921990935827782
"COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1OC
",3.068,0.443956196796,2.289608787333604
"N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCCCC1
",4.15908,0.808808490936,2.3638552723997797
"C[C@H](C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1
",-0.1017,0.708963717834,4.460881580198162
"C[C@H]([NH2+][C@H](C)c1ccc(NC(=O)NC2CC2)cc1)C(=O)Nc1cccc(C#N)c1
",2.49378,0.580223100634,3.513745633184348
"NC(=O)CCN1CCC[NH+](Cc2ccccc2)CC1
",-0.3474,0.78962601932,3.771206280178141
"CC[C@@H]1CC(=O)N(Cc2ccc(/C=C/C(=O)[O-])cc2F)C1
",1.3473,0.7774430007850001,3.2988580971870722
"CNC(=O)N[C@@H](C)C(=O)N1CCc2ccccc21
",0.8932,0.827528962352,2.532576035372811
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1cc([N+](=O)[O-])ccc1C
",2.32202,0.685616198939,3.0387932801906627
"Cc1nc2cc(C(=O)[O-])ccc2n1CCCN1CCOCC1
",0.43052,0.817858304138,2.5784947857581852
"C=C[C@]1(Cc2ccccc2)CCC[NH+]1Cc1ccccc1
",3.0328,0.793061814517,3.999665605875276
"Cc1[nH+]ccn1CCNC(=O)c1cc(-c2ccccc2)on1
",1.69562,0.7847821229090001,3.066832491802141
"COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3[C@@H]3C=CC[C@@H]32)cc1OC
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"COC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1
",2.8499,0.632347171429,1.896422663523305
"CCc1nn(C)c(OC)c1CNC(=O)c1ccccc1C#N
",1.7927799999999998,0.918835305301,2.4719972537819643
"Cc1cccc(NC(=O)Nc2cnn(CC(=O)N(C)C)c2)c1Cl
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"O=C(/C=C/c1cnccn1)NCC1(c2ccc(Cl)cc2)CCOCC1
",3.0078,0.826562900655,2.6441473373357582
"CC(C)CCNC(=O)CC1CCN(C(=O)[C@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1
",-0.0061,0.738232888125,3.746902312109607
"COc1cc(OC)c(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1Cl
",4.22892,0.754544185642,2.0417871675147783
"C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
",4.5414,0.551631808856,2.7343062199776256
"O=C(Nc1ccc(F)cc1OCC(F)F)c1n[nH]cc1[N+](=O)[O-]
",2.3532,0.624430689384,2.834330981765042
"CCn1cc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)ccc1=O
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"COc1cccc(C(=O)Nc2cccc([S@](C)=O)c2)c1OC
",2.6935,0.916092255601,2.520345974133857
"N#Cc1ccc(-c2noc(/C=C/c3ccccc3OC(F)(F)F)n2)nc1
",4.07228,0.673005392299,2.7027217971559705
"COc1ccc(Cl)c(NNC(=O)[C@H]2Cc3cc(F)ccc3O2)c1
",2.9345,0.8352600563510001,2.7111375184494038
"CNC(=O)c1cccc(OC(=O)[C@@H](C)Oc2cc(C)ccc2Cl)c1
",3.38092,0.6519756270579999,2.456071539245041
"CCN1C(=O)/C(=C/C=C2\N(C)c3c(ccc4cccnc34)C2(C)C)SC1=S
",4.6102,0.5239304484839999,2.9516835002995587
"O=C1NC[C@@H](c2ccc(F)cc2)Cc2[nH]c(Cc3ccccc3)nc21
",3.2093,0.760393679562,2.921358522059121
"CC(=O)c1c(F)cccc1N[C@@H]1CCN(C(=O)c2ccccn2)C1
",2.7499,0.8725941565299999,2.667559630565485
"CC1=c2cc(F)ccc2=[NH+][C@H]1CN1CCN(c2cc(N)nc(N)n2)CC1
",-2.1447,0.616151409942,3.9490612506117095
"Cc1cncc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1
",2.11472,0.941738799684,1.9818067170334963
"CC[C@@H](C)N(C)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
",3.0842,0.8958749556640001,2.678029657080007
"O=C(CCc1ccc(-c2ccccc2)o1)N1CCOc2ccccc2C1
",4.3004,0.677424690583,2.1184914275255977
"Nc1nnc(CCNc2nccc(C3CCCC3)n2)s1
",2.2225,0.8796116359559999,2.6427280509325057
"COc1ccc(C)cc1C[S@@](=O)CC(=O)NCC(C)C
",2.02452,0.8416124817470001,2.7483111740031045
"CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1
",4.419,0.557651655653,3.029971562327585
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",3.1677,0.810858739551,1.7966726636180308
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",3.1195,0.8779487214489999,2.5497010169701166
"C[C@@H]1c2cccn2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.551,0.60915843813,2.87702401063971
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",2.394,0.8085387192479999,2.8990531498447325
"OC[C@@H]1CCCO[C@@H]1[C@@H]1CCCOC1
",1.2005,0.736553102258,3.656541887005527
"Cn1cc(/C=C(/C#N)C(=O)Nc2ccccc2F)c(-c2ccncc2)n1
",3.16688,0.572098024953,2.3974627534969244
"O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccccc1
",2.9384,0.7882103482170001,1.8772346662914623
"CC(=O)N1CCc2cc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc21
",4.5543,0.765124989418,2.162952115297521
"CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2F)c1
",2.56832,0.8375245081430001,2.0067636915639824
"COC(=O)CNC(=O)[C@H](C)[NH+](C)Cc1cc(Br)cs1
",0.203,0.7391788136990001,4.232861178566222
"O=C(c1cncs1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCc2ccccc2)C1
",2.2532,0.595839690974,2.691019025538326
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",3.0492,0.723600710097,3.1544649091871424
"COc1ccc2nc(NC[C@H](C(C)C)N3CC[NH+](C)CC3)c(C)cc2c1
",1.81862,0.833259721806,3.847436248475749
"C[C@@H]1CCN(C(=O)c2ccc(N3CCCC3)c(F)c2)C[C@@H]1O
",2.2688,0.913245383985,2.8559150696770086
"O=C(Cc1cc(F)ccc1F)N1CCC[C@H](C(=O)N2CCOCC2)C1
",1.6047,0.837702475924,2.614242281093833
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",4.2128,0.711243195461,2.8991293070960023
"C[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccc(Cl)c1
",4.254,0.775244176041,2.2814463644198657
"CCc1nc([C@@H](C)NC(=O)N2C[C@H](c3ccccc3C)OC[C@@H]2C)cs1
",4.2465199999999985,0.83655329321,3.6182575491105977
"CN(CCc1ccccn1)C(=O)c1cncn1-c1ccccc1
",2.582,0.726007256977,2.240713366544444
"CC(=O)NCCNC(=O)NCc1ccccc1Oc1ccccc1
",2.4142,0.683431360803,1.865535145127144
"Cn1nc(NC[C@H](c2ccco2)[NH+]2CCCCC2)c(=O)n(C)c1=O
",-0.706,0.787984559365,4.308740173551911
"C[NH2+][C@H](Cc1ccn(C2CCCCC2)n1)[C@@H](C)OC
",1.5275,0.8563245186220001,4.136852732110716
"COC(=O)C1CCN(c2ncnc(N)c2N)CC1
",0.0304,0.7338763312119999,2.3535009644534544
"Cc1ccc(-n2ncc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)c(C)c1
",4.55414,0.485522588276,2.2438553140647417
"Cc1nc2ncnn2c(N2CCC[C@H](C)C2)c1Cc1ccccc1
",3.25982,0.730523614024,2.8635644463379486
"CC(C)NC(=O)Nc1ccccc1NC(=O)c1cc2ccccc2oc1=O
",3.5752,0.60026388968,2.0383547067772927
"CS(=O)(=O)CCCC[NH+]1CCC[C@@H]1Cc1ccc2ccccc2c1
",2.2544,0.782940815,4.0742629024981785
"CC(=O)C1=C(C)[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)N=C1C
",2.7372,0.829162676725,3.036348287029112
"C[NH2+]Cc1ccc(OCc2c[nH+]cn2C)c([N+](=O)[O-])c1
",0.0196,0.613456708721,4.215183652534295
"COc1ncnc2c1nc(CCl)n2-c1cc(Cl)cc(Cl)c1
",3.8697,0.655682650406,2.6210094613708925
"C[C@@H](CC#N)N(C)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
",2.91298,0.854533185535,2.9972459208162685
"CCN1CCO[C@@H](COc2c(CO)cccc2OC)C1
",1.287,0.8609807823919999,2.68176542501525
"C[C@H](NC(=O)CCC(=O)NC1CCCC1)C(N)=O
",-0.1846,0.63299906216,2.4400579003649625
"Cc1cccn2cc(COc3cccc(C(=O)Nc4cc(F)cc(F)c4)c3)nc12
",4.75222,0.508779121657,2.268466589732533
"CCC1(CC)NC(=O)CN(C[C@]2(C)CCCO2)C1=O
",1.0727,0.8406695203110001,3.738911481899497
"O=C(NCC1(O)CCOCC1)C1=Cc2cc(F)ccc2OC1
",1.2592,0.892351726689,2.7293211593845594
"CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCc3cccnc3)ccc21
",1.3441,0.6456386960239999,2.425840089041362
"CC[C@@H](C#N)Oc1cc(CNC(=O)c2ccncc2F)ccc1OC
",2.84028,0.8296336332240001,2.8165261752278687
"O=C([C@@H](Sc1nncn1-c1ccccc1)c1ccccc1)N1CCOCC1
",2.9595,0.6310682240869999,2.6670357635266093
"CCOc1cccc([C@@H](O)C(C)(C)c2ccc(F)cc2)c1
",4.2356,0.85576699369,2.52161141283694
"NNc1ccc(F)c(C(F)(F)F)c1
",2.1301,0.409493269703,2.1470764015925354
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",1.8088,0.938620981678,2.9305543127215015
"O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)c2ccccc12
",1.5053,0.812917822649,2.9673611065424335
"Cc1nc(CN[C@@H]2CCSc3ccc(F)cc32)c(C)s1
",4.22574,0.881722056075,3.1865961942460186
"Nc1ccc(CSc2nncs2)cc1F
",2.5517,0.661190638618,2.456248682310177
"CCOC(=O)C[C@H](C)[C@H]1CCC[NH+](Cc2cn(C)nc2C)C1
",1.1127200000000002,0.811565126595,4.660866699529888
"Cn1cc[nH+]c1N1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",-0.2734,0.7658381930060001,5.887529730474148
"CNC(=O)CN(C)C(=O)c1n[nH]c(C2CC2)n1
",-0.4999,0.7673613327009999,2.7425451771582807
"COc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)N(C2CC2)C1=O
",4.3656,0.566637441257,2.489356171039457
"O=C(C[n+]1c(-c2ccccc2)cn2ccccc21)c1cccc([N+](=O)[O-])c1
",3.6849,0.229990713178,2.7428141275184945
"C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O
",-0.3136,0.737473876427,3.6861196890173735
"O=C([O-])/C=C\C(F)(C(F)(F)F)C(F)(F)F
",1.1254,0.541734066306,3.7796985034193007
"COc1cccc([C@H]2C[NH+]=C(N)N2CC(C)C)c1OC
",0.1118,0.823860288212,3.656130754422685
"COc1cc(NC(=O)[C@@H]2CCCN(c3ccc(-n4nc(C)cc4C)nn3)C2)cc(OC)c1
",3.15144,0.625518123864,2.8749596569332163
"C=CCc1c(C)nn(CC(=O)[O-])c1-c1ccccc1
",1.33692,0.7657723059839999,2.8279116430891023
"COc1ccccc1[C@H](C#N)NC(=O)CSc1ccc(F)c(F)c1
",3.4465800000000004,0.795331700935,2.7099471263445096
"CC[C@H](C)NC(=O)c1ccccc1C
",2.52332,0.779950907966,1.9259395270568425
"Cc1cc[nH+]c(N2C[C@H](C)[C@@H](C)C2)c1N
",1.4835200000000002,0.7635241669830001,4.75804434954146
"COc1cccc(-c2csc(/C(C#N)=C\Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
",6.46748,0.468883303367,2.5556033830596885
"N#Cc1ccc(/C=C/C[NH2+][C@H]2CCN(CC(F)(F)F)C2)cc1
",1.77148,0.907235945751,3.901193425624726
"CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CCl)n1
",2.8139,0.6415910231549999,2.870545710716188
"Cc1noc([C@H](OC(=O)c2nc3nccc(C)n3n2)c2ccccc2)n1
",2.0705400000000003,0.516936591116,3.1636464065368664
"CC(C)N(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1
",4.6617,0.652531379304,2.3506967399686243
"CCCNc1ncc(CO[C@@H]2CCCc3ccccc32)s1
",4.5592,0.811757001616,2.9292069891182777
"Cc1nc(-c2ccc(CNC(=O)C[C@@H]3CCc4ccccc43)cc2)no1
",3.78132,0.739722436397,2.620027094795974
"Cc1ccc2c(c1)OCCN2C(=O)[C@@H]1CCCS1
",2.61602,0.777446905077,3.0557590294556523
"CC(C)CCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2
",2.8659,0.763945827146,2.629348705976316
"O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCC[NH+]1Cc1ccc(F)cc1
",1.888,0.6839365809000001,4.009288041973941
"C[C@H]1CC[C@@H](C)N(C(=O)c2cc3c([nH]c2=O)CCCC3=O)C1
",2.1545,0.866837701869,3.2857651449322685
"Cc1nc(COc2ccc(/C=C/C(=O)Nc3cccc(C#N)c3)cc2)cs1
",4.5541,0.61307344361,2.208033062429738
"c1ccc(N2CCN([C@@H]3CCC[NH+](Cc4ccc(Oc5ncccn5)cc4)C3)CC2)cc1
",2.6384,0.649337056989,3.8205003066231615
"N#Cc1ccc(OC(F)F)c(NC(=O)C[C@@H]2OC(=O)c3ccccc32)c1
",3.39998,0.811328841829,2.86758566891832
"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1ccc(Cl)cn1
",3.7758,0.819092277412,3.0970658912785933
"Cc1noc(C)c1CNc1nnc([S-])s1
",1.66084,0.831329713451,3.3890781737489712
"C[C@@H](N[C@@H]1CC[NH+]2CCC[C@@H]2C1)[C@H]1CN(C)CCO1
",-0.4952,0.751834806135,5.562223122377393
"Cc1cc(-c2cc(C(=O)N[C@H](C(=O)N(C)C)c3ccccc3)c3c(C)noc3n2)c(C)o1
",3.96736,0.494405589016,3.074830759728433
"CCOc1cccc(C[NH+]2CCC(C(=O)NCC(C)C)CC2)c1O
",1.358,0.7125942420720001,3.3756224710393865
"Cc1n[nH]c(-c2cccc(CNC(=O)C[C@H]3OC(=O)c4ccccc43)c2)n1
",2.69812,0.6773500450100001,3.0382065475502795
"CCc1ccc(-c2cc(NC(C)=O)c(=O)n([C@@H](C)C(=O)Nc3ccccc3Cl)n2)cc1
",4.2842,0.5755403344460001,2.6542946099421503
"Cc1cc(C)nc(S[C@@H]2CC[C@]([NH3+])(C(N)=O)C2)n1
",0.20404,0.783816421841,4.293039832055873
"Cc1ccc(-n2nc(C)cc2NC(=O)COc2ccccc2Cl)nn1
",2.95004,0.751700950063,2.2413101744214963
"COc1cccc(CNC(=O)[C@@H]2CCO[C@H]2C)c1
",1.7364,0.8905300326440001,2.8663950818480988
"CN(CCOCC1CC1)C(=O)c1cnn(C)c1-n1cccc1
",1.7094,0.7374522255850001,2.662238245524227
"CCn1nc(C)cc1C(=O)NCCc1cccc([N+](=O)[O-])c1
",2.09212,0.65591202875,2.137390191991297
"CC[C@H]([NH2+][C@@H]1CSCC(C)(C)C1)c1ccccc1OC
",3.2414,0.887559034077,4.360338082146137
"Cn1ncnc1CCNC(=O)NCC1(c2cccc(Cl)c2)CCCC1
",2.8222,0.8250035142669999,2.5915685438689504
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)Cc1ccc(C)nc1
",1.7377200000000002,0.940133713848,3.0981890654687527
"CC[C@H]([NH2+]C[C@H](O)c1ccncc1)C1CCCCC1
",2.0373,0.8288206243549999,4.021812079430065
"CC/C(=N\Cc1cc(OC)cc(OC)c1)C1C(=O)N(c2ccccc2C)C(=O)N=C1O
",4.10272,0.650429043125,3.433837901534279
"COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3[nH]2)cc1
",1.8848,0.310022295851,3.066379216275891
"CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1
",2.6639,0.606156051096,2.792799926271332
"CC1(C)/C(=N/N)[C@]2(C)CC[C@H]1C2
",2.1473,0.43587988753,4.944438401400749
"CCOCC[NH+](C)CC(=O)Nc1ccc(F)c(F)c1
",0.4545,0.723394067215,3.624260002609556
"COCC[NH+](C)CCN1CC2(CCN(C(=O)[C@H]3CCOC3)CC2)OC1=O
",-1.0026,0.653750325705,4.81981354924642
"NC(=S)Cc1ccc(O[C@@H]2CCOC3(CCCC3)C2)cc1
",3.3858,0.84923070162,3.507868929988416
"CCOC(=O)c1ccc(NC(=O)C[C@H]2CSc3nc(CC)cc(=O)n32)cc1
",2.658,0.60309762112,2.8767225550245854
"Cn1cc([C@@H]2CN(Cc3ccc(-c4ccccc4)s3)CCO2)cn1
",3.7221,0.7050238078129999,2.9006771533492466
"Cc1cc(C(=O)NCCNC(=O)C(C)C)c(C)o1
",1.39844,0.7861977962369999,2.106222156761145
"Cc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1
",4.45171,0.545339567606,2.2376310494944502
"O=C(C[NH+]1CCCC[C@@H]1CO)NCc1cccs1
",-0.206,0.715811743329,4.440404914775353
"CO[C@@]1(C)C[C@@H](NC(=O)NCCCSC)C1(C)C
",2.2423,0.732151302622,3.7805688940652926
"C=CCCO[C@H](C)C(=O)NNC(=O)c1cc(Cl)ccc1O
",1.7878,0.427416779913,2.7825134929709616
"O=C(N[C@H]1CCCc2ccc(F)cc21)c1ncoc1-c1ccco1
",3.8811,0.767147579523,3.0045420287555302
"CCOC(=O)C1CCC([NH+](C)CCS(C)(=O)=O)CC1
",-0.3324,0.70516466127,4.027304050642972
"C[C@H](N[C@H](C)c1nccs1)c1cc(F)ccc1N1CCC(O)CC1
",3.6551,0.841921945385,3.2199011476290083
"COc1ccc(-c2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1OC
",3.1454,0.477519799867,2.275167520279579
"C[C@H]1CN(C(=O)c2cccc(C#N)c2)CCO1
",1.41918,0.740346937325,2.4786331142983773
"COC[C@H](C)OC(=O)c1ccc(NC(=O)c2cccs2)cc1
",3.1921,0.818313457584,2.3940239467165374
"CC(C)(C)CCNC(=O)CN1CCN(C2=[NH+]CC(C)(C)S2)CC1
",0.1184,0.7827489729780001,3.4220210916551532
"c1ccc(-c2ccc(C3[NH+]=c4ccccc4=[NH+]3)o2)cc1
",-0.9406,0.645062805447,3.607305026160669
"CC(C)(C)[C@H]1CC[C@@H](O)[C@H]([C@@H]2CCOC3(CCC3)C2)C1
",4.159,0.751019770386,4.485665166020809
"CCCc1cc(N2CCC(C(=O)[O-])CC2)nc(CC)[nH+]1
",0.3769,0.7969381994120001,3.8916608503364927
"COc1ccc(CCNC(=O)/C(C#N)=C(\[O-])[C@@H]2C[C@H]2C)cc1
",1.14788,0.491023607149,3.3657297098755214
"CCN1CC[NH+](C2C[C@H](C)C[C@@H](C)C2)CC1
",1.0315,0.7476982223,4.858008674190941
"Cc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)o1
",2.0522,0.763787949095,2.286364948551224
"COc1ccccc1-c1nc(-c2ccccc2)nc(N2CC[NH+](C)CC2)c1C#N
",2.02558,0.746831575913,3.141062723719028
"C[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)NC(N)=O
",1.5852,0.739018075702,2.8950583400087986
"CCn1ccnc1SCC(=O)c1ccc2ccccc2c1
",4.0312,0.507485444227,2.0473548436351963
"CCO/N=C(/C)c1c([O-])cc(C(C)(C)C)n(-c2ccccc2)c1=O
",2.9691,0.6340969686919999,3.0382041649367637
"CC[C@@H](CC#N)N[C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1
",1.55288,0.78485498699,4.978251704184983
"C[C@@H]1CN(C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])C[C@H]1C(=O)[O-]
",-0.9784,0.6856908221269999,4.5997716122501275
"C[C@H]1OCC[C@@H]1C(=O)NC[C@H](O)c1c(F)cccc1F
",1.5394,0.890187085108,3.5304643148525328
"Cc1nc(C(C)C)sc1[C@H](C)[NH2+][C@H]1CC(=O)N(C2CC2)C1
",1.96262,0.908812712239,4.415215560165468
"CCc1cccc(CC)c1NC(=O)C(=O)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",2.0767,0.82763006883,3.0313152667097385
"CCc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3nc(N)nc3N2)cc1
",4.2224,0.7096769324719999,3.4884998965577134
"Cc1cccc(/C=N/NC(=O)C(C)(C)C)n1
",1.88622,0.613473574159,2.454750264257097
"Cc1cn2nc(N[C@@H]3CCC[NH+](Cc4noc(C)n4)C3)sc2n1
",0.45004,0.7355723536059999,4.787482405800369
"C[C@H]1COCCN1Cc1cc(Cl)ccc1N
",2.1429,0.808330097252,2.6905900078061524
"Cc1c(NC(=O)N[C@H]2C[C@@H]2C)cccc1N1C(=O)CCC1=O
",2.1783200000000003,0.842551328457,3.0250012483370585
"C[C@@H]([NH2+]CC(=O)NC1CCCCC1)c1cccs1
",1.8214,0.8454290542020001,3.5491214554911554
"O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NCCN1CCOCC1
",3.4941,0.609576047377,2.2794199213323534
"COc1ccc(C(=O)/C=C/NNC(=O)c2ccccc2O)cc1
",2.0318,0.433511082188,2.1089203646898103
"Cc1cc(F)cc2ncc(C#N)c(NN)c12
",1.8396,0.566803971219,2.655517006816863
"O=C(CC[S@](=O)Cc1ccccc1Cl)NC1CCCCC1
",3.4277,0.851810030226,2.713345152889989
"COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C
",2.0705,0.885655474488,2.0465554120008194
"COc1cc(C)ccc1NC(=O)c1ccc(Cl)nc1
",3.30432,0.859976411851,1.7590956779221951
"CC[NH+]1CCC(Cn2cc(C[NH+]3CCC[C@H](C(N)=O)C3)nn2)CC1
",-2.1269,0.589355398922,5.493726447648681
"COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C([O-])C(=O)N2Cc2ccccc2)c1
",2.6710000000000003,0.5930553589750001,2.9442050106342936
"CC(=O)N1CCC[C@@H]1[C@H]1CCC[NH+]1Cc1cccc(OCC(N)=O)c1
",0.1089,0.787942929169,4.304468212251546
"Fc1cccc(C[NH+]2CC[C@H]3OCCC[C@@H]3C2)c1Cl
",2.0629,0.8816204795170001,4.614312428020577
"Cc1cc(C)c(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)c(C)c1
",4.16714,0.8039494024959999,2.2262566759757783
"C=CCSc1nnc(NC(=O)COC)s1
",1.4011,0.470961965907,2.4648507012214993
"O=C(c1ccc2ccccc2n1)N1CCC(C(=O)N2CCCCCC2)CC1
",3.4896,0.8003628982709999,2.024390616171029
"CCc1c(C(=O)N(C)CCc2cccs2)cnn1-c1ccccc1
",3.8109,0.663789728135,2.2765371518161057
"CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2SCCc3ccccc32)C1
",2.7541,0.907498035397,3.2902475178827952
"CC(=O)Nc1ccc(NC(=O)CSC2=NC(=O)CC(N)=N2)cc1
",0.9602,0.767309210685,2.6571013114353725
"COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCC[NH+]2CC2CC2)cc1
",2.7381,0.848170590817,4.147180766075236
"NC(=O)c1c(NC(=O)C[C@H]2CCCO2)sc2c1CCCC2
",2.2334,0.896901593125,2.754791306736143
"COCc1cc(NCc2cc(F)cc(OC)c2)n2ncnc2n1
",2.0305,0.753341242915,2.5638285841626463
"Cc1cccc(C[NH+]2CCC(NC/C=C/c3ccc(C#N)cc3)CC2)c1
",2.717,0.840253723005,3.4278430522166987
"Cc1nc(C)c(C(=O)N[C@H]2CC(=O)N(C3CCCCCC3)C2)s1
",2.81344,0.858458408705,2.822492548035205
"CCC1(CO)CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1
",2.33062,0.898671678107,2.645327490357245
"Cc1c(-c2nc(C(C)(C)NC(=O)c3cccc(Cl)c3)no2)cnn1C
",3.09702,0.763453604085,2.573811102397377
"CC(C)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(N)=O
",1.908,0.6581513268460001,2.8634307410472117
"Cc1cc(N2CCC[C@H](OC(=O)Cc3ccccc3C)C2)nc(C)[nH+]1
",2.57566,0.801024469715,3.536343472859815
"C[C@@H]1CN(Cc2cnc[nH]2)C[C@@H](C)S1
",1.7355,0.814482886023,3.5803369383809014
"NC(=O)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2ccccc21
",2.1211,0.697338279664,3.9367038849841482
"C[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCC(N2CCNC2=O)CC1
",2.1269,0.8701052233050001,4.068801117932418
"COc1c(C)cnc(CNC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccnc2)c1C
",2.0463400000000003,0.738514929818,3.0845520357003653
"CCOC(=O)N1CCc2c(sc(NC(=O)C3CCC3)c2-c2nc3ccccc3s2)C1
",5.278,0.576822078654,2.497414104294542
"CNC(=O)[C@@H](C)NC(=O)C=C1CCSCC1
",0.6905,0.728542218214,3.4972064413725863
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C[C@@H](C)O1
",3.6354,0.7204858826,2.872516662626001
"O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc2C1
",3.6859,0.716273209284,1.862484467739584
"CN(C(=O)CCCCC(=O)[O-])C1CC[NH+](C)CC1
",-1.5678,0.619146217753,4.177979947185008
"O=C(c1cc(F)cc(F)c1)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1
",2.9846,0.696246641331,3.0189854834599434
"O=C([O-])c1ccc2c(c1)[C@@H](C1CCOCC1)C(=O)N2
",0.5124,0.856893267815,3.4612443221361837
"CCNC(=O)CCc1ccc(OC)cc1
",1.7639,0.8045552415080001,1.47181773418853
"C=CCSc1ccccc1N[C@@H]1CC[C@@H]([NH3+])C1
",2.5396,0.620548025279,3.868336513807185
"CN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@@H]1c1cc2ccccc2[nH]1
",1.8283,0.78800872682,3.478038251701406
"CCn1nc(C(=O)NC[C@H](C)Oc2ccccc2F)ccc1=O
",1.5996,0.885295553221,2.6524438054316537
"COc1ccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1
",3.5025,0.875656088081,1.6717833356175067
"C[C@]1(C(=O)N[C@@H]2CC[NH2+]C2)CCCO1
",-0.9926,0.6298250670709999,4.975371553765517
"O=C(c1ccc(-n2cccn2)cc1)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
",3.8785,0.664843232916,2.723978736899392
"CC[C@@H](NC(=O)N[C@H](CO)c1ccc(Cl)cc1)c1cccs1
",3.8854,0.723681475674,2.914723258262617
"C[C@H]([NH3+])CCC[NH+](C)CCS(C)(=O)=O
",-2.0437,0.555411940365,5.654171553765518
"Cc1cccc(-c2nc(CSC3=N[C@@H]4C(=O)N=CN=C4N3C[C@@H]3CCCO3)c(C)o2)c1
",3.37784,0.6982648815160001,4.056850056291161
"C[NH+](C)[C@@H](CNC(=O)Nc1cccnc1)c1ccc(F)cc1
",1.228,0.78724379077,3.3585872221507795
"Cc1c(F)cccc1-n1nnc(C(=O)NCc2cccc(Cl)c2)c1-c1ccccn1
",4.36022,0.497452418711,2.382292995171106
"CSc1c(C#N)c(NC(=O)[C@@H]2CCCO2)nn1-c1ccccc1
",2.58338,0.870522088592,3.0436372494875985
"[NH3+][C@H](c1nnn[n-]1)c1ccccc1C1CC1
",0.0375,0.805286079394,4.5774752920870885
"O=C(CSc1nnnn1C1CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
",2.5668,0.6357482210059999,2.3298844337163462
"CC[C@@H]1CC[C@@H](O)[C@H](Cc2cccc(C)n2)C1
",3.11972,0.858478323408,3.279068877525428
"COc1cccc(CNC(=O)C/C=C/c2ccc(C)cc2)c1
",3.72332,0.856668795933,1.917881598945
"O=C(c1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)cc1)c1cccs1
",2.0161,0.483652145186,3.625290619766908
"O=C(Cn1ccc(=O)[nH]c1=O)NC[C@H]1CCOC1
",-1.3107,0.735617854409,2.8495338815266567
"CC(=O)Nc1cccc(C(=O)Nc2c(C)cnn2[C@H](C)C2CC2)c1
",3.37322,0.8672167944050001,2.769317693091196
"O=C(Nc1ccccc1NC(=O)N1CCCC1)c1cc(Cl)ccc1O
",3.9256,0.7502446695559999,1.9193714961983108
"CCc1sc(/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2)cc1C
",1.9864,0.634764850916,2.9967372033406026
"CSc1nnc(CN2C(=O)NC3(CCC(C(C)C)CC3)C2=O)s1
",2.8968,0.659111448314,3.311914478508577
"CCOC(=O)[C@H](C)NC(=O)c1noc2c1COc1ccc(C)cc1-2
",2.22382,0.866815353505,2.9378486188818234
"Cn1cc(C[NH+]2CCCN(C(=O)[C@@H]3C[C@@H]3c3cccnc3)CC2)cn1
",0.236,0.888415582006,4.467338305307246
"COc1cc2ccccc2cc1C(=O)Nc1nnc([C@@H]2CCCO2)o1
",3.3352,0.7700783546100001,2.7987328107840947
"COc1c(F)cc(NC(=O)NCc2ccccc2Cl)cc1F
",3.9485,0.863075411339,1.966101919607942
"C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2[O-])c2ccccc21
",3.4794,0.618550405045,3.5064380567856093
"CCOc1ccc2[nH]c([C@H](C[NH3+])c3ccccc3)nc2n1
",1.7304,0.753950148495,3.341716678741188
"O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1C1=NCCS1
",3.0859,0.462213045698,2.602992067426237
"CC[C@H](NC(=O)C[C@H](O)c1ccc(Cl)cc1)c1nccs1
",3.4875,0.83572815832,3.0261984737728227
"CC[C@H](C#N)OC(=O)c1ccc(C)c(OC)c1
",2.4626,0.748928132689,2.647933197910417
"COc1ccccc1-c1nnc2sc(CCc3c(C)nn(-c4ccccc4)c3C)nn12
",4.44914,0.380877058667,2.4874267805254746
"O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)c(Cl)c1
",3.0144,0.928937630308,2.39513846519497
"COc1ccc(C2=NN=C3OC(=O)[C@H](CCO)C(C)=C32)cc1
",1.6833,0.864872364869,3.5438174951036334
"CC(C)c1nc(NC(=O)NCc2csc(-c3ccccc3)n2)n(C)n1
",3.3837,0.719489908929,2.515779946902537
"O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl
",3.7517,0.755008482192,2.898824120413808
"CC[NH+](CC)C[C@H]1CCN(C(=O)[C@H](C)c2cccs2)C1
",1.6248,0.854758657887,4.314418301926355
"CC(=O)N[C@@H](C)C(=O)OCc1ccccc1Cl
",1.9078,0.841539601935,2.2689127965726232
"CC[C@H](C)NC(=O)[C@H](C)NCc1ccc(Cl)cc1Cl
",3.3862,0.829051373361,2.684739006620521
"CCSCC[C@H](C)NC(=O)N1CCn2c(nnc2C(F)(F)F)C1
",2.3538,0.828238487737,3.311023063673413
"C[C@H]1[C@@H]2[NH+]=c3ccccc3=C2CCN1C(=S)NC(=O)c1ccccc1
",-0.2712,0.720251040126,4.013611435019253
"CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",1.8285,0.592853970354,2.4399502481570217
"C[C@@H]1Oc2ccccc2N(CC(=O)NCc2cc3ccccc3[nH]2)C1=O
",2.5982,0.758188553019,2.722591021921481
"Cc1ncc(CN(C)C(=O)c2cccc3[nH]ncc23)s1
",2.60002,0.802508393374,2.498665592962288
"CCCNC(=O)C(=O)Nc1ccc(F)cc1Cl
",1.9438,0.819014459032,1.82095721729206
"Cc1cncc(C(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)c1
",0.92092,0.911422069311,3.9982922146806574
"Cn1ncnc1NC(=O)NCc1nc(-c2ccccc2)cs1
",2.2603,0.775025237768,2.4453976360329115
"Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1ccc(Cl)nn1
",3.76714,0.730326235864,2.2666281592535658
"FC(F)(F)c1csc([C@H]2CCCN(Cc3ccc(-n4cncn4)cc3)C2)n1
",4.1222,0.643574897968,2.9931887960709886
"Cc1ccsc1[C@H]1OCCC[C@@H]1C[NH2+]C(C)(C)C
",2.88612,0.888840715372,4.318933778680679
"O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nc3c(nc2c1)[C@H]1CC[C@@H]3C1
",5.5536,0.61334400874,3.7420268102258034
"CCN(Cc1cc(=O)n(C)c(=O)n1C)[C@@H](C)c1cccc(OC)c1
",1.6757,0.814581070413,2.8519105494655896
"CCCC[C@@H](C(=O)[O-])[C@](C)(O)c1cccc(Br)c1
",2.2129,0.8780142539970001,3.5498544709883713
"CC(C)c1noc(CCNC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)n1
",4.1027,0.771079619047,2.751401609175112
"C[C@@H](C(=O)N1CC[C@H](C(N)=O)c2ccccc21)c1ccc(Cl)s1
",3.5108,0.901037136009,3.357709346816444
"Cc1noc(C)c1COC(=O)Cn1c(C(F)(F)F)nc2ccccc21
",3.40334,0.659072221787,2.399259262932496
"CCN(CC)C(=O)C1CCN(C(=O)C(=O)Nc2ccc(F)cc2C)CC1
",2.17962,0.8364915791240001,2.2026065208829446
"c1csc(C[NH+]2CCC[C@H](CNCc3nc4c(s3)CCC4)C2)c1
",2.278,0.8402588869069999,4.429557831348216
"CC1CCN(C(=O)Nc2cnc(-c3ccccc3)s2)CC1
",4.0739,0.8747560161700001,2.229647403534313
"C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCCCC2)C1=O
",2.7729,0.810551958017,2.6470626683000145
"COC(=O)Cc1csc(NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1
",4.3234,0.754109511137,2.9933344834599414
"C[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)n1nnc(N2CCOCC2)n1
",0.1853,0.746731068911,2.9057161362665944
"Cc1ccc(NC(=O)c2cnc([C@H]3CCCO3)s2)cc1C(N)=O
",2.65422,0.896970239486,2.8936127847215936
"CCn1nc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1C
",4.20406,0.743334048299,2.2508807948051746
"Cc1ccccc1OC1(C(=O)[O-])CCN(C(=O)[C@H]2CCCCO2)CC1
",1.0540200000000002,0.82536416366,3.272018445774224
"Cc1oc2ncn(CC[NH+](C)C)c(=[NH2+])c2c1C
",-1.94956,0.6910471230670001,4.555036815954269
"O=C(NCCc1ccc(-n2cccn2)cc1)Nc1ccc2c(c1)CCO2
",3.1714,0.733487697291,2.1619611577953286
"Cn1c(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)nnc1-c1cccs1
",3.7258,0.522733838134,2.473535851561257
"Cc1noc(C)c1[C@@H](C)NC(=O)CC[NH2+]C(C)C
",0.83054,0.8021646897399999,3.9742627276805047
"COc1nc(C)cc(C)c1CNC(=O)[C@H]1Cc2ccccc2O1
",2.32694,0.942296675727,2.767412548035205
"Cc1ccc([C@]2(C)NC(=O)N(Cc3cn4c(C)cccc4n3)C2=O)cc1
",2.91834,0.733852670986,2.8604577447876562
"O=C(NCCn1nc(-c2cccs2)ccc1=O)c1ccc(I)cc1
",3.0064,0.600845070314,2.2148595598428606
"O=C(Nc1ccccc1C(F)(F)F)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
",4.7594,0.634694970686,2.687709145860362
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NC[C@@H]1CCC[C@H](C)C1
",1.57472,0.8375665122879999,3.2478439278604
"CC[C@H]1COCCN1S(=O)(=O)c1cc(C)c(F)cc1F
",2.07272,0.862426880447,2.8603419432338733
"COc1ccc(C)cc1CCNC(=O)Cc1ccc(NC(C)=O)cc1
",2.86342,0.808191918,1.8067934339788432
"CCOCC(=O)NNC(=O)Cc1ccc(F)c(Br)c1
",1.3146,0.8078097489030001,2.113025274885464
"O=C(Nc1ccccc1)c1csc(Nc2ncccn2)n1
",2.929,0.766820599154,2.0155381613750976
"CC(C)[C@@H](C#N)N1CCN(CCOC[C@@H]2CCCO2)CC1
",1.34778,0.670848328702,3.2834830500440098
"CSC1(CNC(=O)N[C@H](C)[C@H](C)CO)CCOCC1
",1.2147,0.695941594226,4.003760325799078
"COc1cccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)c1
",1.5283,0.74460669273,3.2650207736592733
"O=C(N[C@H]1CCCc2ccccc21)N(CCCCO)C1CC1
",3.0105,0.785314251393,2.7258022522819387
"O=C1CCN([C@@H]2CCCOC2)C(=O)[C@@H]2CCCCN12
",0.7788,0.7161031446770001,3.2016615899195737
"Cc1ncoc1C(=O)N1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1
",3.15502,0.418228657279,2.9421410610258416
"C=CCn1c([S-])nc2cc(C(=O)NCc3cccs3)ccc2c1=O
",2.4798,0.432967636661,2.7982889125873034
"Cc1ccc(CNc2c3c(nc4nc(-c5ccco5)nn24)CCC3)cc1
",3.79352,0.590892825696,2.548517001951174
"C[C@H]1C[C@@H]1C(=O)N(C)Cc1ccccc1N1CCOCC1
",2.1376,0.8538338287459999,2.8480782651678687
"NS(=O)(=O)Cc1cccc(CNc2ncccc2[N+](=O)[O-])c1
",1.3904,0.617067675432,2.2549236093935647
"CC(C)[C@H](C)NC(=O)NCCCc1ccc(N(C)C)cc1
",3.0289,0.750138762554,2.43400580066327
"CN(C)c1ccc(NC(=O)C(=O)NCC2(O)CCCC2)cc1
",1.1124,0.737476369233,2.2264504694187863
"[NH3+]Cc1n[nH]c2cccc(C(F)(F)F)c12
",1.3236,0.750011365678,3.2679087285600144
"COc1ccc(Cl)cc1CNC(=O)C[NH+]1CCC[C@H]1C
",1.032,0.864258880966,4.029526268959321
"O=C(CCc1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1cc2ccccc2o1
",5.0424,0.461241752351,2.6766679785351344
"Cc1c(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)cnn1-c1ccccc1
",3.61942,0.555051839107,2.182766027925199
"Cc1noc(-c2cccn3c(=O)n(C[C@H]4CCCO4)nc23)n1
",1.03342,0.727758865846,3.133599505029192
"CC(C)Cc1ncc(CN2CCC[C@@H](c3nnc4n3CCC4)C2)s1
",3.2589,0.820737982793,3.206802688096189
"COc1c(Br)cc(Br)cc1/C=C1/SC(=S)NC1=O
",3.709,0.5807798025909999,2.6688763365099675
"CC[C@@H](C)CC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1
",3.6045,0.860715803139,3.094240160023263
"CCOc1ccc(F)c(C(=O)N(C)Cc2nc3ccccc3o2)c1F
",3.7769,0.6844989191699999,2.378093653759061
"O=C([O-])c1cccc(Nc2cc[nH+]c3ccc(F)cc23)c1
",1.9001,0.802407333417,3.516885928124477
"CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
",3.2763,0.785011448291,3.5227224704893976
"COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)c(C)c1C
",1.06374,0.690622070221,3.839438409121448
"Cc1ccc(/C=C/C(=O)N(C2CCCC2)C2CC2)cc1
",3.94182,0.732373926453,2.164640491747713
"O=C(Nc1ccc(Cl)cc1)N[C@@H]1c2ccccc2C[C@@H]1O
",3.1198,0.787571061569,2.6463499731209317
"O=c1cc(-c2ccccc2)c2ccc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc2o1
",1.2778,0.60280732113,3.4172592545550278
"COc1ccc2ccc(OC)c(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)c2c1
",4.7124,0.416779870081,2.3440850734621734
"C[NH2+]Cc1ccccc1N1C[C@H](C)O[C@H](C)C1
",0.9934,0.8584345403270001,3.7686498576062415
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)CC3
",2.6209,0.661547850132,2.966125404194221
"COC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccccc1OC)CC2
",2.077,0.8717516007899999,2.3795850823304883
"CC[C@H](NC(=O)NCC1(C(=O)N(C)C)CCCC1)c1cccc([N+](=O)[O-])c1
",2.9937,0.557845333113,3.0916124007407486
"C[NH2+][C@H](C)c1cccc(-n2cncn2)c1
",0.5215,0.805991474036,3.650170000098946
"CCCCN1C(=O)c2ccccc2[C@@H]1Nc1ccccc1[N+](=O)[O-]
",3.9614,0.621914175124,2.6573521645021376
"CC(C)n1cnc2nc(CSc3ccc(NC(=O)C4CCCCC4)cc3)cc(=O)n21
",4.283,0.5717969008199999,2.701995857425132
"CO[C@@H](C)c1nc2c(s1)[C@H]([NH3+])CC(C)(C)C2
",2.1059,0.8652415815019999,4.6148215543340525
"CC(=O)Nc1ccc([C@@H]2C3=C(NC4=NC(=O)NC(=O)[C@@H]42)C(=O)CC(C)(C)C3)cc1
",2.2395,0.712948119116,3.931124928056144
"Cc1cccc(N2C(N)=[NH+]C[C@H]2c2cc(C)sc2C)c1
",1.62996,0.88859393751,3.8477235366404656
"[O-]c1nc(CSC2CCCC2)nc2c(Br)cc(Br)cc12
",4.4042,0.711419058846,3.2284210585493325
"CCOc1cc(/C=C(/F)C(=O)[O-])ccc1O
",0.8512,0.7831738327509999,2.7838636810728388
"C[C@H](OC(=O)c1cnn(Cc2ccccc2)c1)[C@H]1CCOC1
",2.5132,0.795144614901,3.0687852387216736
"CCCOc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C([O-])C(=O)N2C)cc1OC
",1.84474,0.648364053847,3.374807872888318
"Cc1cccc(COc2ccc(N)c3cccnc23)n1
",3.0994200000000003,0.729821432555,2.100456909449793
"NNC(=O)[C@@H]1CCC[NH+](Cc2ccccc2Cl)C1
",0.1248,0.425436387661,4.3028086565087325
"COC(=O)C[C@@H](NC(=O)c1cc(C2CC2)on1)c1cccc(Cl)c1
",3.2396,0.797441589241,2.7911083203743594
"CCOc1ccc([C@H]([NH3+])c2n[nH]c(-c3ccc(I)cc3)n2)cc1OCC
",3.205,0.517190667129,3.3305535583040173
"CCCNC(=O)c1ccc(NC(=O)C(=O)N[C@H]2CC=CCC2)cc1Cl
",2.6432,0.552896476869,2.7624727686344634
"O=C(NCC(C1CC1)C1CC1)c1ccc(Cn2ccccc2=O)o1
",2.6556,0.8474512293359999,2.5348658356642257
"COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)c1
",4.4381,0.700443348079,2.7267760047564504
"C[C@H]([NH2+][C@H](C)c1cccc([N-]S(C)(=O)=O)c1)c1ccc(F)cn1
",2.5711,0.877813290588,4.773169202585675
"Cc1ccccc1-c1noc(C[C@H]2C[NH2+]CCO2)n1
",0.54972,0.8920416014720001,3.770403113344975
"CC[NH2+][C@H](Cc1ccccn1)[C@@](C)(CC)[NH+]1CCCC1
",0.4234,0.760124997978,5.207459395043763
"O=C(c1cscn1)N(Cc1cccs1)C12CC3CC(CC(C3)C1)C2
",4.8158,0.750783653029,4.1426057894086865
"C[C@H](O)C[NH+](Cc1ccc(N2CCCC2)nc1)C1CCCCC1
",1.7802,0.846021934418,4.083961395467419
"CCOC(=O)c1nc(C)no1
",0.55472,0.5962627410010001,2.4391003362972303
"CC[C@](C)(NC(=O)c1c(C)oc(C)c1C)C(=O)[O-]
",0.85326,0.874398174252,3.44611649022231
"C[C@H]1COC[C@@H](C)N1Cc1cccs1
",2.3573,0.7450031977380001,3.2842023229962853
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",3.6822,0.574371572804,2.237232115684176
"CCN(C(=O)Nc1ccc(C)cc1)C1CCCCC1
",4.18152,0.8343173523720001,1.8421591999347748
"CCc1ccc(C2=CCN(C(=O)CCc3nnc(C(C)C)o3)CC2)cc1
",4.0039,0.759477091272,2.4856590112931816
"CN1C[C@@H](NC(=O)N2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)CCC1=O
",-1.1792,0.636078023469,4.841306429903239
"CN1C[C@@H]([NH2+]C2CCC([NH3+])CC2)CCC1=O
",-1.2763,0.640295296438,5.2425623154984615
"CC[C@@](C)([NH3+])C(=O)NCC(C)(C)N1CC[NH+](C)CC1
",-1.8779,0.582599461162,5.056030168290031
"CCCc1cc(NC(=O)C(=O)N[C@H](C)c2cc(C)c(CC)s2)n(C)n1
",3.12082,0.765226263537,3.2933742165982633
"O=C(COc1ccc(Cl)cc1)Nc1cccc(C(=O)NCc2ccccc2)c1
",4.2875,0.602090338717,1.642583613038731
"CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1
",2.5660000000000003,0.358842959952,2.697689021762523
"O=C(NCCNc1cccc[nH+]1)c1ccc(Br)c(O)c1
",1.8107,0.733744297527,3.2871919087517614
"O=C([O-])c1sc(Nc2ccccn2)nc1-c1ccccc1
",2.3122,0.800237776223,2.4627439987423845
"COC(=O)c1sccc1-n1cc(C#N)c(=O)n(Cc2ccccc2)c1=O
",1.76728,0.660012957376,2.4966208487892665
"Cc1ccc(Nc2ncnc(Nc3ccc(Cl)cn3)c2N)cc1C
",4.21124,0.632706254297,2.2507285053474835
"CCN(CC)C(=O)NCc1cc(C#CC[NH3+])ccc1F
",0.9705,0.803641119176,2.985605585601228
"Cc1cc(C(=O)N[C@H]2CCCNC2=O)sc1C#CCN
",0.37512,0.703774698971,3.451083152025082
"COc1ccccc1[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2C)C1
",3.83522,0.8008031749179999,2.4401682514880214
"CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ccccc1C(=O)Nc1nccs1
",1.356,0.8472070205560001,3.328319461775104
"CCCCC[C@]1(O)CS[C@H](C)C1
",2.8232,0.6799835914929999,3.9112059560546433
"CCc1nsc(Oc2cc(Cl)c(C=O)cc2Cl)n1
",4.0121,0.772226919781,2.847080349068838
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@@H](C1CCCCC1)SCC(O)=N2
",3.5073199999999995,0.8255087515530001,4.167384457771148
"COC(=O)[C@@H](NC(=O)[C@@H]1CCO[C@@H]1C)C(C)C
",0.7252,0.7517773408840001,3.3963250313715805
"CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)C)no1
",4.4678,0.83299247529,2.2849670051734514
"O=C(NCc1cnn(Cc2ccccc2)c1)c1csc([N+](=O)[O-])c1
",2.8311,0.546990549669,2.293706382585336
"CC[C@@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3Cl)c(C)cc2NC1=O
",2.69482,0.650875936395,3.0593329283679105
"[CH2-]C1=CSC2=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)C(=N)N12
",4.7373,0.544111120519,3.1251454984443026
"C[C@@H](CN/C(N)=[NH+]/Cc1ccco1)Oc1ccccc1
",0.232,0.533397567689,3.5016599803691517
"COc1ccc(-n2cc(CNC(=O)c3nc4nccc(C)n4n3)nn2)cc1
",0.95202,0.569146532696,2.524009393790685
"[NH3+][C@@H]1CCC[C@@H](OC[C@@H]2CCCO2)C1
",0.7351,0.7423764586210001,4.201104363553369
"Cc1cc(OCC(=O)Nc2onc3c2C[C@@H](C)CC3)cc(C)c1Cl
",4.08714,0.869820910309,3.0350362193410643
"N#C[C@H]1CCC[C@H]1Nc1ccc(Cl)c(Br)c1
",4.20668,0.852627685158,3.2120702126524803
"COCCC1(C(=O)N(C)C[C@@H]2CCCCO2)CCC1
",2.2207,0.743897066496,3.0430414193785635
"CSCC[C@H](C)N(C)C(=O)NCCC(=O)N(C)C
",1.2477,0.7695374905760001,3.0066818357001437
"COC(=O)c1cccc(OC(=O)c2cc3ccccc3oc2=O)c1
",2.7988,0.415788975882,1.9551273741257658
"O=C(CSCc1cc(=O)n2ccsc2n1)Oc1ccc(F)cc1
",2.7339,0.52036039561,2.420659353393414
"COc1ccc(C(=O)NCCN2CCN(C(=O)C(C)(C)CCl)CC2)cc1
",1.8342,0.736821369129,2.117779489463661
"O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(N2CCOCC2)cc1
",4.1962,0.591040449533,2.543134472833166
"C[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cccc(Br)c3)=NN12
",2.9974,0.7711947387389999,4.335510530087801
"COc1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)cc1OC
",2.6248,0.848442858434,2.33581924254759
"CN/C([O-])=C(\C#N)C(=O)CCn1nnc2ccccc2c1=O
",-0.93442,0.450234202521,3.0675975059887737
"CCc1ncc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1
",2.5961,0.655917142609,3.518445193014438
"CC[C@H]1C(=O)NC(=O)CN1C(=O)[C@@H]1CCC[NH2+][C@@H]1C
",-1.3881,0.639841940346,4.662981416724182
"O=C(Cc1cn2ccsc2n1)N[C@H]1CCC[C@H]1Cc1ccccc1
",3.4659,0.756881074563,3.130158224934469
"CCC[NH2+][C@H](c1cncc(Br)c1)[C@@H]1CC[C@H](C)[C@H](C)C1
",3.9309,0.835534515168,4.641756955241309
"CCCOc1cc(C)ccc1NC(=O)N(CC(F)F)C1CC1
",4.04522,0.795180557044,2.364027972571371
"COc1ccc(-c2nc(NC(=O)[C@H]3CCCCN3C(=O)c3cccs3)sc2C)cc1
",4.822019999999998,0.589080004375,2.688511629596725
"COc1ncnc2c1CN(C(=O)[C@@H]1CC[C@@H]3CCCC[C@@H]3C1)CC2
",2.9764,0.828634546877,3.504967737037528
"CC[C@H]([NH2+]C[C@@H](O)c1cccc(C)c1)c1c(C)nn(C)c1C
",2.09346,0.861868839641,3.991559709875519
"O=C(CNC(=O)c1ccccc1Br)Nc1ccc(OCc2ccccc2)cc1
",4.3966,0.549411450534,1.7259921600472783
"CCCc1cc(NC(=O)CCc2nc(C(C)(C)C)no2)n(C)n1
",2.6244,0.881477449269,2.5976474652815256
"C[NH+]1CCN(Cc2ccc(CNC(=O)CCc3ccc4c(c3)OCO4)cc2)CC1
",0.9946,0.74357594742,2.935782749575525
"COc1ccccc1NC(=O)[C@@H](C)Sc1ncc2ccccn12
",3.4622,0.713541823042,2.5881386480889965
"CC(C)CC(CO)(CO)Cc1ccc(F)cc1
",2.3853,0.801609419374,2.415486983178349
"O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2
",-0.16699999999999998,0.625719972391,3.3237159425525142
"CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(n2cc(CO)nn2)CC1
",0.4847,0.802529690685,2.9674855252590278
"CC(C)(C)[C@@H](CS)COc1cccnc1[N+](=O)[O-]
",2.9607,0.5024580660629999,3.2630579199881966
"CC(C)(C)c1ccc(NC(=O)C(=O)NCCc2cccs2)cc1
",3.343,0.829227243453,1.9953265518199876
"COc1ccccc1[C@@H]1CC[NH+](Cc2cc(OC)c3c(c2)OCO3)C1
",2.0049,0.907066558729,3.984505323322728
"COc1cc(NC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc(OC)c1
",1.7111,0.7221113313590001,3.2214015598432546
"CCC(=O)N1CCC([NH2+]CCCc2nc(-c3ccncc3)cs2)CC1
",2.1021,0.7733807186920001,3.2952162519827546
"O=C(NCCCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@H]2CC[C@@H]1O2
",2.0352,0.837215831487,4.054564573696747
"C[C@H]1CCC[C@H]1NC(=O)c1cc(C(F)(F)F)ccc1NN
",2.9094,0.588797564248,2.9307694063193144
"COCC[NH2+]CC(=O)N1CCC(c2ccccc2)CC1
",0.6024,0.788710608273,2.925828527486928
"CCN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H]1CCS(=O)(=O)C1
",2.37124,0.8098121122480001,2.8684552508410817
"C[S@@](=O)C(=C1c2ccccc2C(=O)c2ccccc21)[S@](C)=O
",2.7049,0.722515932982,3.5050746026876265
"Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1
",4.70372,0.373948331206,2.4781358831488003
"CN(C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C1CCCCC1
",3.2735,0.420332860214,2.3119055164938924
"Cc1cccc(-n2nc(C)cc2NC(=O)[C@H]2CCCO2)c1
",2.60664,0.940086581926,2.615595922120759
"O=c1[nH]c2ccccc2cc1-c1c2oc3cc(O)ccc3c2nc2c1c(O)nn2C1CCCC1
",5.3655,0.31463642317400004,3.027823050464976
"CC(C)C[C@H](C)N(C)C(=O)COc1cccc(F)c1
",3.0975,0.7824124886499999,2.4894714714574513
"CO[C@@H](C(=O)NCc1n[nH]c(=S)n1C(C)C)c1ccccc1
",2.52549,0.8011360594470001,2.951687714360844
"CN(C)C(=O)N[C@H]1CCC[C@@H]1C[NH3+]
",-0.3318,0.630957880635,4.035059509290996
"O=C(COC(=O)c1cc2ccccc2oc1=O)NC1CCCCC1
",2.3987,0.687697373061,2.020136482919785
"Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)NC(=O)CCC2=O
",2.66892,0.815642140252,2.726685059455562
"CC(=O)Nc1ccc(OC(=O)CSCc2ccc(C)cc2)cc1
",3.79222,0.627418257262,1.8687961043347805
"COc1ccc([C@@H]2Oc3ccc(C)cc3C3=Nc4ncnn4[C@@H](c4ccc(OC)c(OC)c4)[C@@H]32)cc1
",5.08602,0.378604663324,3.5753249376925518
"CC(C)n1cnnc1CN[C@H]1C[NH+](Cc2ccccc2)C(C)(C)C1
",1.5846,0.853972428163,4.283318342199143
"CC(C)C(=O)NCCCNC(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.6646,0.6969357917389999,2.675995117159664
"CCO[C@H](C)c1noc(CN(C)c2ccc(C)cc2)n1
",3.11192,0.8000014658239999,2.8893644707064023
"CN(C)c1nc(N)nc(COC(=O)c2cccc(S(C)(=O)=O)c2)n1
",0.2803,0.772859788405,2.35591256730363
"COC[C@@H](C)CC1(O)[C@H]2CCC[C@H]21
",1.82,0.7268177671230001,4.222805909858698
"COc1ccc(NC(=O)/C(C#N)=C(/[O-])COc2ccc(C)c(C)c2)cc1
",2.46752,0.489700327827,2.495550643309814
"COCCOC(=O)c1c(C)[nH]c(C(N)=O)c1C
",0.53364,0.590974348135,2.2648142741482484
"COc1ccc(COCCCC(=O)N2CC[C@@H]3CCCC[C@@H]32)cc1
",3.7831,0.692401387556,2.780054101733727
"O=C(c1cc(C2CC2)[nH]n1)N1CCC[C@H](O)C1
",0.884,0.8115447381630001,2.8879975373752997
"Cc1ccc2oc(C(=O)NCc3cccc(OCC(=O)N(C)C)c3)cc2c1
",3.13822,0.717678054906,2.1251354760080616
"CN(C)/C=C(\C#N)c1c(Cl)cccc1Cl
",3.41948,0.7263797445029999,2.561056580342377
"Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1-n1nnc2cccnc21
",1.04082,0.747291659524,2.908992435642896
"Cc1cccc(OC[C@@H](C)NC(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
",2.8681400000000004,0.694207928234,2.72239846332681
"COc1cc(C[NH+]2CCCCC[C@H]2c2ccco2)cc(Cl)c1OCC(N)=O
",2.5059,0.7561588446619999,4.125325421419891
"C[C@H]1CN(CCCCNC(=O)c2ccccc2-n2cnnn2)C[C@H](C)O1
",1.2815,0.759393847981,3.082087842152424
"O=C([O-])CN(CC(F)(F)F)C(=O)CC[C@H]1CCC[NH2+]C1
",-1.1192,0.710074239223,4.568854763746693
"O=S(=O)([N-]c1nc2c(s1)COc1ccccc1-2)c1ccccc1
",4.0966,0.690902554586,3.154704181699436
"O=C(NCCCc1cccc(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",3.0047,0.464530642327,2.07715558400273
"C[C@@H]([NH2+]CC1(c2cccc(Cl)c2)CCOCC1)C(=O)Nc1ccccc1C#N
",2.85048,0.779113429044,3.530284269428176
"COCCCN1C(=O)/C(=C2/C[C@@H](c3ccc(N(C)C)cc3)NN2)C(=O)N=C1[O-]
",-0.3327,0.405277277216,3.69405262741634
"COC(=O)[C@]1(F)CCN(C(=O)Cc2c(C)nn(C)c2C)C1
",0.69304,0.783729086919,3.2321870759669133
"CC[C@H](C)C(=O)Nc1cc(Br)ccc1I
",4.0383,0.757887264375,2.5932938820309683
"COc1ccc(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)cc1
",1.2202,0.744115108042,2.8907780724596126
"COCc1nn(C)c(N)c1-c1cccc(F)c1
",1.9548,0.889215070365,2.2589330302857284
"O=C1N=C([O-])C[C@@H]1N(C(=O)c1ccc(Oc2ccccc2)cc1)C1CC1
",2.1412,0.8309810979009999,3.1525986726491304
"COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1
",1.6596,0.420776777517,2.3415672096424736
"CCN(C(=O)[C@H](C)[S@@](=O)Cc1ccc(F)cc1F)c1ccccc1
",3.6551,0.775351406976,3.1688741217137477
"CC(C)[C@H](NC(=O)NNC(=O)c1ccc2ccccc2n1)c1ccccn1
",2.9711,0.615003001782,2.7914763854047333
"C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc[nH]n2)C1
",3.76232,0.5461077088040001,3.3140643116430564
"C[NH+](C1CCS(=O)CC1)[C@@H]1CCCC[C@@H]1C1CCCCC1
",2.5513,0.8479454618819999,4.727628829105691
"COc1cccc(-c2cc3c(SCc4ccccc4)nccn3n2)c1
",4.6972,0.469018014921,2.183934812060219
"CCCC1CCC(C[NH3+])([C@@H](O)c2cccs2)CC1
",3.0001,0.838311928658,3.8552859177257535
"COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1
",3.50112,0.673352022514,3.3019166491632177
"Cn1cc([C@H]2C[C@H]2C(=O)N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)cn1
",3.21148,0.907411416941,3.5604447128894736
"Cc1cc(C)n(CC(=O)N/N=C/c2ccc(F)cc2)n1
",1.7893400000000002,0.687153792685,2.085167993193636
"C=CC[NH+](C)Cc1ccc(C(=O)Nc2c(C)cc(C)nc2C)cc1
",2.45986,0.8015444456399999,3.602140770014272
"O=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)N1
",1.9364,0.651212716955,3.140496993449124
"COCCNC(=O)CNc1cccc(F)c1C(C)=O
",1.2028,0.582847865073,2.067202493820377
"Cc1csc(Nc2ccc3n[nH]nc3c2)[n+]1C
",1.89592,0.683090685518,3.1048697215579804
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1
",-1.9745,0.656607500917,5.456642546065228
"CNS(=O)(=O)CCC[NH+]1C[C@H](c2ccccc2C)C[C@@H]1C
",0.69502,0.826502739144,4.493206791448606
"COC(=O)c1ccccc1NC(=O)O[C@@H]1CCN2Cc3ccccc3N=C12
",3.3398,0.828563878651,3.0555319913372614
"CS(=O)(=O)CCN1CCN(C[C@@H](O)c2ccc(F)c(F)c2)CC1
",0.6604,0.833156042253,2.671240646090995
"CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1
",3.3080199999999995,0.628396221355,2.288681181771354
"COCC(=O)N1CCC[C@@H](c2nc(C)cc(Nc3ccccn3)n2)C1
",2.27602,0.900311780941,2.906575460942156
"CC(C)Nc1ncc(C[NH+]2CC[C@@]3(O)CCN(C(=O)C4CCC4)C[C@H]3C2)cn1
",0.4652,0.697046988213,4.587449129539353
"COc1ccc(NC(=O)N2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)cc1OC
",2.23084,0.7056667235340001,3.026355487554937
"CSc1ccc(C)c(C(=O)N(C)[C@@H](C)c2ccc([S@@](C)=O)cc2)c1
",4.28752,0.715173600479,3.1618201034243434
"Cc1cc(/C=C2/C(=O)NC(=S)N=C2[O-])c(C)n1-c1cccc(C(=O)[O-])c1
",0.01454,0.624539655943,3.3914294894636594
"CCNC(=O)[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2ccc(OC)c(OC)c2)C1
",3.0858,0.804849869871,2.768460392408862
"Cc1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)on1
",4.4058199999999985,0.650037536284,2.2961130927025266
"Cc1nn(C)c2c1nc(CCCl)n2[C@@H](C)[C@@H]1CCCO1
",2.59952,0.812550798074,3.8447938513769038
"Cc1ccc(CCCC(=O)N(CC(=O)N(C)C)c2ccccc2)s1
",3.50062,0.753826382714,2.2845083493401908
"COCC[NH+](Cc1ccc(C)cc1)C[C@H]1CCOC1
",1.06282,0.806490356591,4.117091240269225
"Cc1ccc([C@H](CNC(=O)c2cccc(Br)c2)N2CCOCC2)cc1
",3.56082,0.810363123462,2.40762353786523
"C[C@@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)CN1c1ccccc1
",3.54578,0.6711027307170001,3.1072117811131696
"Cc1[nH+]cccc1[N-]S(=O)(=O)[C@@H](C)C(=O)[O-]
",-0.71748,0.726745694172,5.718886711102855
"Cc1ccc(C)c(C(=O)NC[C@H](O)Cc2ccccc2)c1
",2.6368400000000003,0.88300916177,2.1896447356800817
"COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCCC1
",0.9687,0.912986716628,1.8322058653215088
"Cc1ccc(S/C(=C(\C(=O)N2CCCC2)[N+](=O)[O-])C(Cl)Cl)cc1
",4.001519999999998,0.247521905735,3.041592520226581
"COc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)c1
",4.1496,0.481043149389,2.2827398152315603
"CC1(C)CCN(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)C1
",1.9094,0.87810280673,4.3147956588753456
"COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC
",4.2921,0.475835131868,2.4161123299003378
"COC(=O)c1c(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2
",3.12662,0.693290221625,2.3120024215212265
"CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)no2)cc1
",4.8258,0.436158138481,2.1756098003545024
"CC[C@H](C)NC(=O)CCNC(=O)NCc1cccc(C)n1
",1.49402,0.718721024657,2.5099591581950293
"CC(C)[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O
",2.7121,0.87939154426,2.751495166623513
"COc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)N2C)cc1
",2.9332,0.624181724551,2.6313678970680563
"Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
",5.10092,0.675163343523,2.1948476694027885
"Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(=O)c(Cl)coc12
",4.77902,0.558401848984,2.3374771208671703
"CCOC(=O)c1ccccc1OC(=O)c1ccc(-n2cncn2)c(C)c1
",2.97162,0.5139530471589999,2.1297324000665707
"C[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)s1
",3.4129,0.853405926826,3.9421854848925264
"C[C@@H](C(=O)NN)[C@@H](C)[NH+](C)Cc1cnn(C)c1
",-1.5507,0.350939773328,4.808881954448504
"CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccco3)cc2)CC1
",2.8609,0.862494338972,1.9324120682040655
"C[C@@H]([NH2+]CC(C)(C)C(=O)[O-])C1CC1
",-0.8756,0.633711683406,4.8999777859631495
"O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1
",5.434,0.449458210488,2.025377164915829
"CC(=O)c1ccc(NC(=O)NCC(=O)Nc2cccc(F)c2)cc1C
",3.09692,0.720028243065,1.9132432094207896
"C[C@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)C/C=C/c1ccc(F)cc1
",2.509,0.8055082548360001,3.383428118363584
"CC(C)(NC(=O)c1scnc1C1CC1)c1ccc(F)cc1Cl
",4.4781,0.8539660839129999,2.8256979725713727
"O=C(c1cccc(F)c1F)N1CCN(Cc2ccc(-c3noc(-c4cccnc4)n3)cc2)CC1
",4.0348,0.43062566998,2.30972654696847
"O=C(C[NH+]1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)CC1)Nc1cccc(F)c1
",1.9971,0.527080888306,3.874285459500541
"CCn1cc(C(=O)C(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)cn1
",-0.7029,0.602672075171,3.993910103412361
"CC[C@@H](CC[NH3+])[NH+]1C[C@@H](C)[C@H](C)C1
",-0.4323,0.619695092253,6.2970129248145765
"Cc1ccc(S(=O)(=O)Nc2ccccc2OCCC(N)=O)cc1F
",2.18912,0.800232695586,1.9889845522417675
"CCOc1ccc(/C=C(\C#N)C(=O)N(C)CC(=O)NC(C)C)cc1
",1.97528,0.61562324933,2.3303759992562902
"CCOC(=O)[C@H](C)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
",3.14282,0.672335158377,2.6921761096804584
"N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)[nH]c1=O
",3.22038,0.8468155627349999,2.235076401807824
"CN(C(=O)c1csnn1)C1CCC([NH3+])CC1
",0.1632,0.822006343739,3.5243392445791013
"COc1cc(C)sc1C(=O)O[C@@H](C)c1nc(C)no1
",2.6745400000000004,0.799307015482,3.079429825094764
"CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c(Br)cc1O
",4.0072800000000015,0.296692353576,2.4626242986363582
"CCn1nc(C)c(NC(=O)NCC2([C@H](O)c3ccccc3)CC2)c1C
",3.1551400000000003,0.7438855017209999,3.038954975992322
"CC(C)(C)c1nc2ccc(NC(=O)c3cccc4ncccc34)cc2[nH]1
",4.6609,0.530777120152,2.172485206719376
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)c2cc(C)on2)c1
",1.38212,0.874646149915,2.6157071973368846
"C[C@H](N[C@H](C)CC(=O)N1CCCCCC1)C(=O)OC(C)(C)C
",2.4874,0.791688577166,2.9728200618963796
"CCCNc1nc([C@H](C)OC)nc2c1CCCC2
",2.8847,0.864395715672,3.088754696006295
"COc1ccc(C(=O)N(C[C@@H]2C=c3ccccc3=[NH+]C2=O)c2ccccc2OC)cc1
",0.6879,0.654607482559,3.5699305428882218
"Cc1cccc(-n2nnnc2S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c1
",4.24682,0.45998287188,3.406184321026238
"C[C@H]1CCC[C@@H](CCNC(=O)c2ccccc2Cn2cncn2)C1
",3.2726,0.871266460704,2.994489486349112
"COc1ccc(OC)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21
",4.4385,0.478675780943,3.4324110990778465
"Cn1cc(NC(=O)Cc2c[nH]c3ccccc23)c(-c2ccccc2)n1
",3.7496,0.581066876461,2.107701815734071
"C[C@H](OC[C@H]1CCCO1)/C([O-])=N/S(=O)(=O)c1ccc(Br)cc1
",1.4807,0.546914855793,3.5816506430407165
"CNC(=O)c1ccc(CNC[C@H](c2ccc(Cl)cc2)n2cccn2)cc1
",3.2753,0.661236922649,2.6713584065368656
"C[C@H]1C(=O)N[C@@](C)(C2CC2)C(=O)N1c1ccn(C)n1
",0.4401,0.858368692256,3.7260267894259496
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)NC1CCCC1
",1.4815,0.831801158502,3.096315238041087
"Cc1ccc(-c2nc3cc(N)ccc3o2)c(C)c1
",3.69384,0.639437321553,2.006201851331282
"O=C(Nc1cc(-c2ccc3c(c2)CCC3)no1)[C@H]1CCn2c[nH+]cc2C1
",2.647,0.787052281887,3.929412080862539
"CC[NH+](CC)[C@@H](CNC(=O)N1CCN(c2ncccn2)CC1)c1ccco1
",0.5672,0.7560559376899999,3.7408367250650736
"CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C[C@@H]1C=NN=C1c1ccccc1)CC2
",2.5964,0.620720264682,4.755305602633828
"CCO[C@@H]1CCCN(C(=O)NCc2ccc(C)cc2N(C)C)C1
",2.77152,0.902273635513,2.7667308246624227
"O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
",2.7958,0.712438244628,2.4949100978461374
"CCc1ccc(-n2c(CCC(F)(F)F)n[nH]c2=O)cc1
",2.6179,0.935593288,2.4143535576292003
"CCCC[C@H]([NH3+])C(=O)N1CCc2c(nc(-c3ccccn3)nc2N(C)C)C1
",1.29,0.838093964536,3.5394504902472583
"O=C(c1csc(C#CCCO)c1)N1CCc2ccccc21
",2.6849,0.8622492848409999,2.606635045400644
"COc1cccc(O[C@H](C)CNC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c1
",0.8273,0.7020000862870001,4.0009627116151885
"Cc1csc([C@H]2CCC[NH+](CCCNC(=O)C(F)(F)F)C2)n1
",1.28242,0.805223217385,4.54227863799658
"CC[C@H](C)N(CC)C(=O)c1cc(Br)ccc1F
",3.8488,0.800907003194,2.544880421990685
"Cc1nn(-c2ccc(F)cc2F)c(C)c1CN1CCOC[C@H]1C1CC1
",3.37814,0.832971629231,3.0175762851179804
"O=C(NC(C1CC1)C1CC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
",3.5449,0.743704832003,2.1409690387610976
"COc1cccc(OC)c1C(=O)OCc1nnc(-c2ccccc2Br)o1
",3.8733,0.543046217026,2.183492899027069
"Cc1nc2ccc(N(C)[C@@H]3CCN(CC(F)(F)F)C3=O)cc2s1
",3.20412,0.8457726082179999,3.278464821915171
"CSC[C@@H](CCO)NC(=O)Nc1c(C)cc(Br)cc1C
",3.30144,0.7159840322959999,2.9824727124646437
"C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)NNC(=O)c1ccc(F)cc1
",2.3738,0.555133355759,2.246139148651208
"COc1ccc([C@H]2C[C@H]2/C(C)=N\O)cc1
",2.6488,0.466312617082,2.9339878231410332
"CC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
",4.0711,0.490247258135,2.620338648122805
"CCC1CCC2(CC1)NC(=O)N(Cc1cc(=O)n(C)c(=O)n1C)C2=O
",0.4748,0.820465181532,3.176877157774734
"CCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccccc2C)C1=O
",-0.17748,0.819164538842,4.355125002192194
"CC(=O)N(c1ccc(C)cc1)c1nc(/C=C/C(=O)c2ccc(C#N)cc2)cs1
",4.9039,0.440907058763,2.473624487213783
"C[C@@H](CC1CCOCC1)[NH2+][C@H](C)CS(C)(=O)=O
",0.1881,0.763536923204,4.29176055994738
"C[C@@H](CCl)CS(=O)(=O)NC1C(C)(C)C1(C)C
",2.2153,0.77878848259,3.7172633805872177
"C[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@@H](C)O1
",0.8174,0.851009142432,2.955548374183307
"Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2nc(-c3ccc(F)cc3)cn12
",3.4894199999999995,0.645049222385,3.1407943762657826
"CCn1c(C(=O)N(C(C)C)C2CCOCC2)cc2ccccc21
",3.6908,0.8386117160969999,2.4750105422046023
"CCN(Cc1cccc(NC(=O)NC2CCCCCC2)c1)C(C)=O
",3.8993,0.77749433255,2.014008143356534
"C[C@@H](NC(=O)Nc1ccc(OCCC(N)=O)cc1)c1ccc(Cl)cc1
",3.4769,0.688918043046,2.2906650763267717
"C/C1=C/CC/C(C)=C/[C@@H](O)[C@@H]2[C@H](C1)OC(=O)[C@@H]2C[NH+]1CCCCC1
",1.6504,0.601327312284,5.643072849238888
"COc1ncccc1CN1C(=O)CNC(=O)[C@H]1C1CC1
",0.3272,0.878770319516,3.0298955146624444
"O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H]1CCCN1C(=O)c1ccccc1
",4.5011,0.542352954257,2.443210707372712
"O=C(NC1CC1)c1nc(-c2cn(-c3ccc(Cl)cc3)nn2)no1
",1.8629,0.788668778902,2.4421355771696387
"COc1ccc(C(=O)Nc2c(-c3nc4ccccc4[nH]3)c(C)c(C)n2C[C@H]2CCCO2)cc1
",5.08814,0.4167331114540001,2.8967060596373155
"C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)c1ccc2nnc(C(F)(F)F)n2n1
",4.6794,0.390494212357,3.1897983720642387
"c1ccc(Cc2cccc([C@@H]3CCC[NH+](Cc4ccccn4)C3)n2)cc1
",3.0299,0.7625762919069999,3.896419274105087
"CSc1nc2nc(C(F)(F)F)cc(-c3ccco3)n2n1
",3.125,0.671608300368,2.8225597514353935
"Cc1c(C#N)c(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1C
",4.72552,0.483248999246,3.0677163771360902
"CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](CCO)S2)cc1
",1.0565,0.638226423345,3.5772781124727797
"C[C@H](C[NH2+]Cc1ccccc1Br)C[C@@H](C)O
",1.9195,0.828678563712,4.132267065799333
"COC(=O)C1=C(C)C(C(=O)c2cc3ccccc3o2)=N[C@H]1C
",2.9481,0.638944401623,3.228665267954791
"CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2ccn(-c3ccccc3)n2)cc1
",4.7799,0.61144874573,3.3692184457742247
"Cc1cc/c(=N/S(=O)(=O)C[C@H](C)CCl)[nH]c1
",1.42852,0.843255158371,4.173096268986832
"C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1nncs1
",2.3761,0.843879996572,2.6381271725229887
"COc1ccc(OC)c(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)c1
",-0.2347,0.585917360443,3.7785817862008844
"COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccncc1
",4.03192,0.480419172327,2.2400451298622723
"C[C@@H](CC(=O)NCCc1cccc(O)c1)NC(=O)C1CCCCC1
",2.526,0.716667419597,2.4937354224206896
"Cc1cc(Nc2ccn(C)n2)ncc1[N+](=O)[O-]
",1.77532,0.6492772708219999,2.5735176456703432
"C[C@H](CCc1c[nH]c2ccccc12)[NH+]1CCc2c(c(C(=O)NCc3cccnc3)nn2C)C1
",2.1887,0.410926866061,4.0261666288561155
"CCOc1ccccc1N1C[C@@H]([C@@H]2[NH+]=c3ccc(C)cc3=[NH+]2)CC1=O
",-1.81308,0.733558131704,4.308951819634636
"CCn1cc[nH+]c(N2CCO[C@H](c3cccc(O)c3)C2)c1=O
",0.9658,0.930212939912,3.904336318216005
"COc1ccc(C(=O)Nc2[nH]ncc2N)cc1F
",1.3919,0.7750976795669999,2.349100656761145
"C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1Cl
",4.0427,0.647162756686,2.7378340440845257
"Cc1ccc(C[NH+](C)C[C@H]2CCOC2)c(Br)c1
",1.80872,0.901289985244,4.20607870376009
"CC1(C)CCC[C@H]([S@@](=O)c2ccccc2Br)[C@@H]1[NH3+]
",2.7459,0.885091449206,4.364443545852609
"Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)n1
",3.09098,0.6650666519080001,2.420263212119515
"Cn1cc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(CC(=O)[O-])c3n2)cn1
",1.4779,0.7065198455670001,3.1865883193661526
"C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1
",2.8241,0.732347897128,3.076289867163465
"CCOc1ccccc1-c1[nH+]ccn1C[C@H]1C[NH+](C)CCN1C
",0.1966,0.876643778813,4.967311160627631
"Cc1ccc(Cl)c2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
",6.0365199999999986,0.392589348514,3.5836723230703047
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccccc2)C1
",1.6417,0.836314450358,4.2554644682707865
"O=C(Oc1ccc2c(c1)CCC2)c1ccc(N2CCCS2(=O)=O)cc1
",2.9344,0.6201967739509999,2.2932589284843345
"COc1cc(C)c2occ(C(C)=O)c2c1
",2.95242,0.69921403557,2.3475717679596397
"COc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccccn4)c3C2=O)c(OC)c1
",2.94172,0.468284804361,2.5438110462597394
"CC(C)CCn1c(CCCC(=O)N2CCC3(CC2)OCCO3)nc2cccnc21
",3.1656,0.703948249675,3.124225135297727
"C/[NH+]=C(/NCc1nc(C)c(C)s1)NCc1ccc(C)cc1C
",1.32258,0.595400259135,3.164972285307816
"COc1ccccc1[C@H]([NH2+]Cc1nncn1C)C1CCCC1
",1.8186,0.891310104047,3.6419329184907316
"O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1
",2.2097,0.817152708944,2.1833615481217628
"Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1
",5.13972,0.595819640744,2.6071652451878364
"COc1cccc(OC)c1C(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1
",3.1431,0.7299052703810001,2.0642913053464227
"CCc1ccc([C@@H](O)[C@@]2(C#N)CC[C@H](C)C2)s1
",3.673880000000001,0.8637773329639999,4.165260285054068
"CC(C)[C@@H](CNC(=O)c1cnn(-c2ccccc2)c1)N1CC[NH+](C)CC1
",0.457,0.807034758961,3.692776427326886
"Cc1nc2c(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)cccc2[nH]1
",2.98042,0.8929719676890001,3.1379447250650716
"COc1ccc2[nH]cc(CCNC(=O)[C@H]3Sc4ccccc4[C@@H]3Cl)c2c1
",4.2896,0.616569537303,3.32803245753704
"COc1ccc([C@H](O)[C@@H](C)NC(=O)Cc2cnn(-c3ccccc3)c2)cc1
",2.6617,0.672340218513,2.8508283185227885
"C[NH2+]CC[C@H]1CCCC[NH+]1[C@@H]1CCCCC1(C)C
",0.9759,0.7568855307889999,5.7274686266541615
"Cc1cccc(NC(=O)C2CCN(C(=O)NC[C@@H]3CCCO3)CC2)n1
",1.92912,0.877582281367,2.661081230172924
"CC(C)N1CC[C@@H](N[C@H]2CC3(CCCC3)Oc3ccccc32)C1=O
",3.4219,0.905298382975,3.8982315252570032
"N#CCNC(=O)C[NH+]1CCC(n2cncn2)CC1
",-1.86232,0.650398275237,4.256911283980081
"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1
",1.2358,0.917298897469,1.97668181872522
"Cc1cnn(C[C@@H](C)[NH2+]Cc2nc(-c3ccc4c(c3)OCO4)no2)c1
",1.12232,0.731064187072,3.7222428213215015
"Cc1cnccc1CCNCc1cn(C)nc1-c1ccccc1
",3.12282,0.70224429442,2.2444456283125245
"CCN[C@H]1C[C@H](C)C[C@H](C)[C@@H]1[NH+]1C[C@@H](C)[C@@H](C)C1
",1.5698,0.78749468729,5.501545360884999
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
",2.9754,0.526982263525,2.042527185561246
"C[C@@H](C(=O)NC(=O)NCc1cccs1)[NH+](C)Cc1cccs1
",1.2388,0.750828273942,3.944231694987183
"C[C@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",4.1787,0.272815373058,2.944939082214063
"C[C@]1(c2nnc(CCCl)o2)CCCO1
",1.8765,0.7288581359630001,3.739673271996113
"Cc1ccccc1C(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1
",2.9706200000000003,0.6513514393150001,2.2274906994825265
"O=C(Nc1ccc(CN2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1
",4.3681,0.8401277605949999,1.822978052858797
"CC(C)(C)CC(C)(C)NC(=O)c1ccccc1F
",3.7703,0.844374526079,1.9658308106072993
"CC[C@H]1CN(Cc2ccccc2)[C@H](CC)CN1C(=O)[C@@H]1COCCO1
",2.3034,0.8217585256659999,3.5262458395538223
"O=C(CCC(=O)[C@@H]1CC=CS1)NCCc1c[nH]c2ccccc12
",3.1951,0.808182369436,3.1726527176015735
"O=C1C[NH+](C[C@H]2C[C@@H]2c2ccccc2)[C@H]2CCCC[C@@H]2N1
",1.116,0.868222038051,4.730207882749969
"CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C
",1.4237,0.640676697235,2.5514628547960303
"NC(=O)N1CCC[C@@H](C(=O)NCc2noc(Cc3ccccc3)n2)C1
",1.0673,0.85387325482,2.7087773840190774
"Cc1cccc(C)c1NC(=O)CCCc1ccccc1
",4.26484,0.8260537809690001,1.5474396820311132
"COCCNC(=O)c1sc2ncnc(NC[C@H]3CCCO3)c2c1C
",1.96682,0.7468230158020001,2.9012047712304465
"Cc1nc(CCCN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cs1
",2.77762,0.864899246421,3.3512884441564954
"O=C(C1CC1)N(Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)o2)=NO1
",4.0039,0.738094311813,3.1378731009235583
"CCS[C@H]1CC[C@H](NC(=O)N(C)Cc2nc(C(F)(F)F)cs2)C1
",3.9775,0.8264803436660001,3.6720593124757834
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)C[C@@H]2CCOc3ccccc32)cc1
",3.1897,0.822779068521,3.167339581406328
"Cc1ccc(Sc2ccc(C(=O)NC3CC3)cn2)cc1
",3.43342,0.915502529822,1.9798453500473092
"C[C@@H](CCc1ccccc1F)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1
",2.3738,0.868950486097,3.3655760695745554
"O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1cc2ccccc2o1
",1.8999,0.902984960451,3.184270270778088
"CCN(CC(=O)NC)c1cc(N)cc(S(N)(=O)=O)c1C
",-0.20308,0.671960988357,2.6732468604801958
"O=C1c2ccccc2C(=O)N1CSc1nnc2ccc(C(F)(F)F)cn12
",3.0939,0.511148405579,2.4957331775563905
"COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)C
",2.2982,0.496820370609,1.9956981182996056
"COc1ccccc1C[C@@H]1CCC[NH+]1Cn1nc(-c2ccoc2C)n(C)c1=S
",2.77561,0.6440735847060001,4.322107743505272
"O=C(COc1ccc2ccccc2c1)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",1.7442,0.920995382361,4.3107905544084355
"Cc1cc(C(=O)NCc2cnn(Cc3ccccc3)c2)on1
",2.15782,0.785414652113,2.1212332129559868
"Nc1c(C(=O)Nc2ccccc2O)cc(F)cc1[N+](=O)[O-]
",2.274,0.347407303985,2.161263053630549
"Cc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)o1
",4.58692,0.761434756566,2.1129549151064086
"CCNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
",4.224080000000002,0.7067097949850001,2.1358462105834253
"Cc1cnc(C[S@](=O)Cc2cc(-c3ccccc3)on2)o1
",3.08692,0.715206257819,3.2254157960173533
"C#C[C@H](C)OC(=O)c1ccc(Br)cc1[N+](=O)[O-]
",2.5358,0.3713467115070001,2.9621850373752987
"C[C@@H]1C[NH+](Cc2cc3ccccc3o2)CC[C@@H]1N
",1.1848,0.8446349420810001,4.603827189132407
"Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(=O)NC3CCCCC3)n2)o1
",2.40382,0.886516746477,2.9442727686344625
"C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cccc([C@@H](C)OC)c2)CC1
",0.682,0.533282968961,4.002405735667429
"Oc1ccc(CC[NH2+]C[C@H](c2ccc(O)cc2)C2(O)CCCCC2)cc1
",2.6827,0.573816988119,3.5823744065368666
"C[NH+](C)CCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1
",1.4036,0.7204992116769999,3.108691399140445
"CCc1ccsc1Cn1cccc1C(=O)[O-]
",1.5238,0.812464475542,3.186699244579102
"CC[C@H](C)S(=O)(=O)N[C@H](c1ccc(OC)cc1)C1CCOCC1
",2.8808,0.821587993223,3.1751413179702883
"CC[C@@H]([NH3+])c1cccc(S(=O)(=O)N[C@H]2CCCC2(C)C)c1
",2.2366,0.877056044772,3.8323750743355074
"COc1ccc(O)c(C(=O)N[C@H](C)CCc2ccc(O)cc2)c1
",2.8575,0.760017469024,2.3389430842778083
"CCOc1ccc([C@@H](C[NH3+])N(C)[C@@H]2CCSC2)cc1
",1.8056,0.870297759741,3.6725963218543063
"Cc1cnc(NC(=O)c2ccc(Oc3ccc(F)cc3Br)nc2)s1
",4.79272,0.644625565651,2.279212894487756
"CN(C(=O)Nc1cnn(C(C)(C)C)c1)[C@@H]1CCCc2c1cnn2C
",2.9129,0.912524687316,3.3986023084758115
"CCc1nn(C)cc1CNC(=O)N[C@H]1CCCN(c2cccc(OC)c2)C1
",2.4593,0.81782299879,2.8692342275625755
"COC(=O)c1ccc([C@@H]2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1
",3.37422,0.6723472249920001,2.894054878911227
"Cc1cc(OCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl
",3.61304,0.68793692897,2.968080109680457
"O=C1[C@@H](NCc2cc(F)ccc2Br)CCN1C1CCCCC1
",3.6114,0.857212471592,2.75728137316106
"Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1F
",2.72162,0.803176422781,2.410437395547856
"CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1
",2.8663,0.818659491018,2.8218648565465507
"COc1cccc([C@H](CO)NC(=O)c2cc(C)nc3ccc(OC)cc23)c1
",3.02382,0.6932655304340001,2.522776603607582
"C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCc2c(F)ccc(F)c2C1
",2.4003,0.908320884019,2.9440816837418686
"CNC(=O)[C@H](C)Oc1ccc(C[NH2+]C(C)C)cc1[N+](=O)[O-]
",0.5799,0.578579557281,3.600381032010868
"CN(CC1CC[NH+](C)CC1)[C@]1(C[NH3+])CSCC(C)(C)C1
",-0.0133,0.788093392599,5.479623901275832
"Cc1cc(=O)n2nc(-c3ccccc3)nc2n1CC(=O)Nc1cccc(C(F)(F)F)c1
",3.5239199999999995,0.527950050212,2.3942421651408576
"CC1(C)C[C@@](O)(Cc2nc3ccccc3s2)C(C)(C)O1
",3.5474,0.898004542634,3.441190614562544
"CC[C@@H]1CCC[C@@H]([C@H](O)c2cncn2C(C)C)C1
",3.7138,0.859323512167,3.6517163370614014
"CCOc1cc(C)c(Cl)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C
",3.90412,0.85090321477,2.92349047910629
"Cc1ccnn1-c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1
",4.810219999999998,0.472409219295,2.717732698322937
"CS(=O)(=O)N1C[C@H](C2CC2)[C@@H](NC(=O)c2ccc(N)nc2)C1
",0.0636,0.8372144456139999,3.3035743252601346
"C[C@@H](NC(=O)CCc1cccc([N+](=O)[O-])c1)[C@H]1CCCO1
",2.2111,0.6453010012179999,2.8844866093660433
"CCO[C@@H]1C[C@@H](N(C)S(=O)(=O)c2cn(C)cn2)C12CCCC2
",1.7784,0.832754900203,4.364776160366128
"Cc1ccc(SCc2n[nH]c3c2[C@H](c2cccs2)C(C#N)=C(N)O3)cc1
",4.2901,0.63226392048,3.4709110219214816
"C[C@H]1CN(CCCNC(=O)Nc2cc(C#N)ccc2Cl)C[C@H](C)O1
",2.83248,0.794842570103,2.9903217054732707
"Oc1ccccc1NC[C@@H](O)Cn1ccc2ccccc21
",2.8199,0.6264847472249999,2.5834014202292077
"O=C(Nc1cccc(OCc2ccc(F)cc2)c1)c1cc(C2CC2)on1
",4.5224,0.6771897855210001,2.0813027202328906
"CNC(=O)NCC(=O)NCCC(=O)Nc1ccc(Br)cc1
",0.8229,0.616424313496,1.8968170952332295
"[NH3+][C@@H](CSc1ccccc1Cl)c1cc(F)cc(F)c1
",3.6935,0.8331972048559999,3.2530274861419883
"O=S(=O)(c1ccc(F)cc1)N1CCCN(c2ncccc2F)CC1
",2.2608,0.851243324831,2.0201595008225968
"C=CC[NH+](CC(=O)[O-])C[C@H]1CNC(=O)O1
",-3.0844,0.476369986406,5.631243599072418
"C[C@H]1C[C@H]1NC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
",3.23198,0.6310892328459999,3.068746007319402
"C[C@@H](c1ccccc1Cl)N(C)C(=O)Cc1ccc(NC(=O)C2CC2)cc1
",4.4506,0.780896846734,2.4064344834599414
"CC(=O)N1CCc2cc(NC(=O)N(C)CCCOc3ccccc3)ccc21
",3.5284,0.776281078688,2.1200636241756854
"CC[NH+]1CCN([C@H](C)CNC(=O)c2ccc(F)cc2Br)CC1
",0.9269,0.817928870349,3.8791575756470986
"C[C@@H]1C[C@H](CNC(=O)N(C)C2CCS(=O)CC2)C[NH+]1Cc1ccccc1
",1.0324,0.815319486128,4.6872225335892805
"O=C(Nc1cnc(C2CC2)nc1)c1cnc([C@@H]2CCCO2)s1
",2.9143,0.930155006088,3.2127973415676543
"CC(C)OCCCNC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1
",2.08148,0.6217337858649999,2.202309511032912
"COc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1
",3.8188,0.654897068279,2.615782939201315
"CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(C)cc(F)c2)cc1
",2.11332,0.841110104559,2.069107629164844
"CC(C)(C)/[NH+]=C(\N)SCCOc1cccc(C#N)c1
",0.86408,0.494264277788,3.2422297127552873
"O=C(NCc1ccccc1Cl)[C@H]1CCCN(c2cnccn2)C1
",2.6628,0.932452687092,2.5263824535372787
"N#Cc1ccc2c3c(cccc13)-c1nccnc1-2
",3.14888,0.4587036338310001,2.443698154584077
"Cc1ccc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)cc1[N+](=O)[O-]
",3.5456199999999995,0.5528834860199999,2.2949873288768963
"Cc1ccccc1NC(=O)CCSc1ccccc1
",4.11592,0.797541690828,1.5875381742937478
"Cc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCC(CO)CC1
",0.45942,0.7534324779359999,3.887096365406288
"CC(=O)Nc1cccc(NC(=O)C[NH+](C)Cc2ccc(F)cc2F)c1
",1.5766,0.7488873849969999,3.309974373985632
"C[C@H]1CN([C@@H](C)c2nc3ccccc3s2)CC[C@@H]1[NH3+]
",2.3096,0.915901112652,3.906275598183747
"COc1cc(C[NH2+][C@H]2CCCc3ccc(F)cc32)cc(OC)c1
",2.9839,0.910986277095,3.4631169697673183
"CSCC[C@H](C)N(C)C(=O)NCCC(F)(F)F
",2.7218,0.8021444748309999,3.1692053170955803
"Cc1cc(Cl)ccc1OCc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)sc1C
",4.84704,0.594140646003,3.59878166765426
"Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1
",1.87742,0.831793619331,2.802642571218918
"CCCOC(=O)c1cc(OCC(F)(F)F)c2ccccc2n1
",3.7427,0.7662071850229999,2.187529157943377
"Cc1ccc(OCC[C@@H]2CCC[C@@]2([NH3+])CO)cc1C
",1.84544,0.8580562895199999,3.7133190117430335
"CCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2SCC)sc2c1CCCCC2
",5.2676,0.449853344065,2.427010503326427
"Cc1csc(CC2([NH3+])C[C@@H](C)C[C@@H](C)C2)n1
",2.43082,0.8456887354479999,4.4803878339702665
"O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.7746,0.363402244118,2.0955434813723386
"CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",0.3579,0.844652448901,2.9154281826016835
"C[C@@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)c1cc2ccccc2o1
",3.9991,0.638649026946,3.3069871145267964
"CC(C)CC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",2.5121,0.908735307242,1.8922477127552848
"COC1CC[NH+](CCNC(=O)Nc2cccnc2)CC1
",-0.1032,0.7264861735860001,3.58242746647897
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2cccc(CS(=O)(=O)NC(C)(C)C)c2)C1
",1.0916,0.586763352249,3.929979838235953
"Cc1cc(C)n(Cc2cccc(NC(=O)C(=O)NCCc3cccc(F)c3)c2)n1
",2.98474,0.6250168811410001,2.1344358408458035
"COc1ccc([C@H]2[C@@H]3SC(=O)N=C3S[C@@H](C(=O)[O-])[C@@H]2C(=O)c2cccc3c2CCCC3)cc1
",3.6559,0.5867867799350001,4.445876436017223
"C[C@@H](NC(=O)N(C)Cc1cccc2ccccc12)[C@@H]1CCCO1
",3.5487,0.915531621542,2.891850321466793
"C=CCn1c([C@H](C)NC(=O)COc2cc(C)ccc2C)nc2ccccc21
",4.09534,0.6191776860729999,2.6343474538100096
"COc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccccc2)cc1
",0.7871,0.715088875405,3.0246539744568874
"CCc1nn(C)cc1N[C@H]1C[C@H](C)[NH+](C2CC2)C1
",0.6025,0.834793720124,5.097828029369094
"O=CN1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
",-1.1855,0.5950243261029999,4.099483748205371
"C[C@@H](c1ccccc1)N(C)C(=O)CO/N=C(/N)[C@H]1CCOC1
",1.5313,0.495676869748,3.3225974518110046
"COc1ccccc1CNC(=O)c1nc(COc2ccc3c(c2)N=C(O)CC3)no1
",3.1214,0.608262020154,2.7790337144358035
"O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCc3ccccc32)cc1
",4.0248,0.610218174792,1.9050160916712109
"Cn1ncc2c(=O)n(CC(=O)OC3CCCC3)cnc21
",0.6158,0.7818713508670001,2.4124356334481174
"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc(CO)o2)CC1
",2.1485,0.853347089279,2.0784608515612586
"CCc1ccc([C@H](CO)NC(=O)[C@H]2CCCN2C(C)=O)cc1
",1.4095,0.872921939384,2.7669089028137304
"O=C(Cl)c1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)cc3)oc12
",4.4354,0.383421240111,2.3941705198601486
"CCC[C@@H]1CNc2ccc(Br)cc2NC1=O
",3.2294,0.860869272351,3.112565392421537
"COc1ccccc1COC1CCN(C(=O)c2c(C)nn(C)c2C)CC1
",2.86694,0.819362431895,2.2448844947323656
"CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc(-c2cccnc2)n[nH]1
",2.7634,0.654205000078,3.1567813926864665
"Cc1sc2ccccc2c1S(=O)(=O)N[C@H]1CCC(=O)N(C)C1
",2.10882,0.935648207313,3.0028957849787514
"CCCN1C(=O)NC(=N)[C@@]1(CC)C[C@@H](C)CC
",2.98387,0.727889476839,4.137249857606243
"CCn1c([C@@H]2CCC[NH+](Cc3ccc(OC)c(C)c3C)C2)nn(C)c1=O
",1.18964,0.8832796621410001,4.350333919075502
"O=S(=O)(c1cccc(-n2cnnn2)c1)N1CCN(CC2CC2)CC1
",0.3786,0.793689135097,2.307574610010084
"Cc1cccc(C)c1OCCC(=O)NC[C@@H]1CCS(=O)(=O)C1
",1.62324,0.8699805782160001,2.7159308417252834
"C[C@H](c1cccc(O)c1)N(C)C(=O)NC[C@@H](c1ccccc1)N1CCOCC1
",3.1681,0.792832208882,2.982184281966811
"Cc1ccc([C@@H]2CSCCN2Cc2nc(-c3ccsc3)no2)o1
",3.98962,0.6862445549789999,3.3242953325809754
"CC[C@H](O)C[C@H]1C[C@H](C(C)C)CCC1=O
",2.7888,0.772996009174,3.71966810679648
"CC(C)(C)c1ccc(=O)n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)n1
",3.6579,0.676906321569,2.4692274171394772
"CC(C)C[C@H](C[NH+](C)C)NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-1.0896,0.499347389738,5.303365971062097
"CN(C)NC(=O)c1ccsc1NC(=O)c1cccs1
",2.2683,0.852402605854,2.4307595385898293
"CC(C)[C@@H](C(=O)[O-])[NH+]1CCN2CCC[C@@H]2C1
",-1.8762,0.650880912503,5.2466717500541815
"COc1cccc(NC(=O)NCCc2csc(-c3cccc(F)c3)n2)c1OC
",4.3306,0.592327298259,2.2095100446626628
"CCCS(=O)(=O)[C@H](C)C(=O)N(C)C1c2ccccc2-c2ccccc21
",3.4281,0.8067289325920001,3.0130165144538603
"COc1cc(-c2cccc(-c3cc[nH]n3)c2)ncn1
",2.5423,0.77622720404,2.635117899568474
"Cc1ccc(NC(=O)C2CCC(C/N=C3\C(=O)C(=O)[C@H]3N3CCC(C)CC3)CC2)c(C)c1
",3.74164,0.69142784131,3.1918848133152964
"N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc1N
",3.80496,0.625714219527,2.21969389081651
"CSCC[C@@H](C)NC(=O)Nc1cccn(Cc2ccccc2)c1=O
",3.1597,0.7988108921029999,2.6081596305654866
"O=S(=O)(NCCN1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1
",1.9693,0.862872964107,2.1875419707760333
"CCOC(=O)N1CCN([C@H](C)C(=O)Nc2ccc(Cl)cn2)CC1
",1.8361,0.910874967501,2.4835034208162696
"CN(CC(F)(F)F)C(=O)CNC(=O)NCCc1cccc(O)c1
",1.2546,0.741491140915,2.3317524280606814
"COc1ccc2[nH]cc(CC(=O)NCc3ccc(F)c(Cl)c3)c2c1
",3.8279,0.714482563663,2.010654523447032
"OCC1CCC2(CC1)C[NH+](Cc1ccsc1)Cc1ccccc1O2
",2.6469,0.894378133725,4.502034178764814
"CCOC(=O)c1sc2nc(CSc3ccccc3Br)nc(N)c2c1C
",4.81342,0.435033102791,2.4888094779348844
"C[C@H](CCc1ccccc1F)C(=O)N(C)Cc1[nH+]ccn1C
",2.2056,0.808526358224,3.824517474764375
"CCN(CCO)C(=O)Nc1ccc(C)c(-n2cnnn2)c1
",0.81682,0.8630894926289999,2.3736115474204347
"NC(=O)c1nc(-c2ccc(Br)cc2)nc2c1[nH]c(=O)n2-c1cccc(Cl)c1
",3.2906,0.496772924437,2.3996846662914635
"CCCSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1
",2.6913,0.780165652424,2.558891601289641
"O=C(Nc1nncs1)c1cn(Cc2ccccc2)c2ccccc12
",3.7934,0.598847192437,2.083858806156865
"Cc1nc(C[NH+]2CCC(C(=O)NCCOc3ccc(F)c(F)c3)CC2)cs1
",1.71982,0.7065403456589999,3.3530168709289314
"Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)cc1N(C)C
",3.68462,0.788989186267,3.0119015899299377
"C[C@@H](C(=O)N(C)CCC#N)n1cnc2c1c(=O)n(C)c(=O)n2C
",-0.63322,0.7774112918680001,3.1849253155199264
"CC[C@H](NC(=O)c1ccccc1SCC=C(C)C)c1nccs1
",5.0825,0.538603912575,2.9777611870884595
"Cn1cc(C(=O)NCc2cccc(OCC(N)=O)c2)ccc1=O
",0.1794,0.8133717169,2.036938571050758
"COc1cccc(Cn2c(C)c(C3CCN(S(C)(=O)=O)CC3)c3ccccc32)c1
",4.14562,0.6083579764720001,2.2568257095137203
"CNS(=O)(=O)c1cc(C(=O)N2CCO[C@@H](C)C2)c(C)o1
",0.35702,0.889896273222,3.085344507336438
"O=C(CSc1nnc2ccc(-c3ccco3)nn12)c1cccs1
",3.4208,0.400263906616,2.5219221259150095
"O=C(Nc1cccc(OCCn2cccn2)c1)c1ccc(C(F)(F)F)nc1[O-]
",2.7018,0.694490861554,2.7029150422283887
"Cc1nc(N)cc([C@@H]2CN(C(=O)c3scnc3C)CCO2)n1
",1.34584,0.907416308501,3.3628281650788203
"Cc1cccc(CS(=O)(=O)NCCn2nc(C)cc2C)c1
",1.92796,0.8918368952700001,2.2053571482836283
"C[NH+]1CC[C@@H](NCC(=O)[O-])C1
",-3.3871,0.46028567715,5.986338996678301
"COc1cccc(OCCNc2ncnc3[nH]cnc23)c1
",1.8524,0.6767375821930001,2.3586525534346503
"Cc1cc(OC(=O)c2ccc(F)cc2)cc2c1C(=O)/C(=C/c1ccncc1)O2
",4.36452,0.370198248533,2.433045813893433
"COc1ccc(N[C@@H](C)[C@H](C)O)cc1Cl
",2.5298,0.8325501624339999,2.7216633176465272
"COc1ccc(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCCO4)N2)cc1
",1.7615,0.7115607010770001,3.0135267836493758
"N[C@H](c1cc(F)c(F)cc1C(=O)[O-])C(F)(F)F
",0.8904,0.809012976142,3.528881996230398
"CNC(=O)c1ccc(NC(=O)NC[C@H]2CCCC[NH+]2Cc2ccccc2)cc1
",1.8053,0.620407921127,3.711566888804418
"Cc1ccccc1NCc1noc(Cc2ccc(Br)cc2)n1
",4.34342,0.706220064523,2.0768822514175262
"Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)N1CCCCCCC1
",1.7046400000000002,0.8373295038140001,2.2885771356111952
"Nc1cccc(-c2nc(CCNc3cccc(C(F)(F)F)c3)n[nH]2)c1
",3.7273,0.59710588369,2.4615517778884524
"CCOC(=O)CS[C@H](C)C(=O)Nc1cc(C)ccc1C
",2.92674,0.8126547607279999,2.3737906611825905
"Cc1cccc(C(=O)NCC(=O)OC2CCCCC2)c1C
",2.9091400000000003,0.859772838558,1.9770741289067464
"Cc1ocnc1CNC(=O)NCc1[nH+]ccn1CC(C)C
",1.25402,0.849785326824,3.9047755630658063
"CC[C@H]1CCc2c(sc3ncn4nc(-c5cc(C(F)(F)F)nn5C)nc4c23)C1
",4.2732,0.478401865859,3.4505244422616697
"Cc1cc(S(=O)(=O)NCC2CCC(C(N)=O)CC2)sc1C
",1.93494,0.869290677535,2.505563458488849
"CCN(CC)C(=O)N(Cc1cccc(N)c1)C(C)C
",2.9410000000000003,0.822762270152,2.276807314565243
"Cc1noc(C(C)C)c1C(=O)NC[C@H]1COc2ccccc2C1
",3.08752,0.930063734289,2.9045256841298794
"Cc1cc(F)ccc1S(=O)(=O)NCC(C)(C)c1ccncc1
",2.7852200000000003,0.915128359651,2.3172948956482955
"CC[C@H](C)NC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1
",3.68762,0.791746508523,2.359827493738308
"O=C([O-])CCCN1C(=O)/C(=C\c2ccc(O)cc2O)SC1=S
",0.8291,0.615197731776,2.8933641264175254
"COc1cccc(CNC(=O)NC[C@@H]2COc3ccccc3O2)c1
",2.3344,0.8848909083200001,2.4476160946895966
"Cc1ccccc1NC(=O)N[C@@H]1CCCc2ccccc21
",4.19412,0.8168654958409999,2.2174997808849457
"Cc1cc(C(=O)NCC2CCN(C(=O)c3ccno3)CC2)no1
",1.25322,0.9208713778,2.502607605141666
"Cc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Br)cc1
",5.19312,0.5835712549350001,1.9406053792408533
"C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(c2ncccc2F)CC1
",1.4201,0.915950864599,2.724841200353163
"Cc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C)c2)cc1O
",1.52494,0.787783592431,3.0739978772402683
"C[NH2+][C@@H](Cc1nccs1)Cc1ccccc1Cl
",2.1435,0.88699019017,3.6419216150833065
"Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(N2CCCC2)n1
",3.00102,0.804067925045,2.0852052517788486
"COc1ccc(C)cc1[C@@H](C)[NH2+]Cc1csc(Br)c1
",3.65222,0.859199285728,3.6766753816427147
"O=S(=O)([N-]c1ccc(I)cn1)c1cnc(Cl)c(Br)c1
",3.8912,0.484529245118,3.8160063399742215
"CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]
",0.9143,0.8133701512739999,3.1949853105249355
"COCCCOc1ccccc1NC(=O)c1occc1Br
",3.7097,0.7488152992939999,2.166392081970629
"CCOc1cc2c(cc1OCC)C[NH+](Cn1nc3n(c1=S)CCCCC3)CC2
",2.5365900000000003,0.751946779983,4.018751641223047
"O=C([O-])c1ccccc1C(=O)Nc1ccc(Cl)cn1
",1.3508,0.926553450707,2.2836402352516583
"Cc1ccc(/C=C(/C#N)C(=O)c2cc3ccccc3o2)s1
",4.5926,0.385087954555,2.5369428512014007
"O=C(Nc1cccc(Cl)c1SC(F)F)c1scnc1C1CC1
",5.2409,0.71406140845,2.835204567779444
"Cc1nc(C2CC[NH+](Cc3ccc(CSC(F)F)o3)CC2)no1
",2.38932,0.87237053954,4.110219493253553
"[NH3+][C@@H]1C=C[C@@H](C(=O)NCc2ccc(-c3ccn[nH]3)cc2)C1
",0.8795,0.738784762354,3.817903314861161
"CC1(C)CCSC[C@H]1Nc1ccc(F)c(F)c1
",3.9084,0.83328104638,3.2345509948221083
"C[C@H](NC(=O)c1ccoc1)C(=O)O[C@@H](C)[C@H]1CCCO1
",1.5086,0.835595995608,3.593539794373012
"C[C@H]1CCC[C@](C(=O)Cc2c(F)cccc2Cl)([NH+](C)C)C1
",2.6841,0.902961979294,4.139526491339557
"O=C(Nc1ccccc1F)c1ccnc(-c2ccsc2)c1
",4.2015,0.7559093480600001,1.9775724981118668
"C[C@H](CC(=O)N[C@H]1CCC[NH2+][C@H]1C)CC(C)(C)C
",1.6793,0.795024158186,4.505165798599863
"COC(=O)c1cnc(N(C(=O)Cc2ccc(F)cc2F)C2CC2)s1
",2.946,0.7693999516779999,2.606376160633374
"Fc1cccc(F)c1-c1n[nH]cc1CN1CCC[C@@H]([NH+]2CCCC2)C1
",1.998,0.8921259455949999,4.36778086136365
"CC(C)n1c([C@H](O)CC(=O)[O-])nc2cc(Cl)ccc21
",1.444,0.929097044063,3.3408171728149174
"O=C1c2ccccc2N[C@H](C2=C(c3cccnc3)N=NC2)N1c1ccccc1
",4.3571,0.716325963713,3.2511862411612613
"COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCC[NH+]21
",0.92592,0.402497620959,5.1826241132662885
"C[C@@]1(C[NH2+][C@H](c2ccc(F)cc2)C2CC2)CCCO1
",2.4093,0.8681972461949999,4.157214270572254
"C/C(=N/NC(=O)CCC(=O)Nc1cccc(Cl)c1C)c1ccc(Cl)cc1
",4.5609199999999985,0.534338311523,2.0106083356175084
"O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c(F)c1
",3.19,0.756896865715,2.0264182554708423
"CC(=O)CSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N
",5.02988,0.5806862930910001,2.3286047103445355
"CC1CCN(C2=CC(=O)N(c3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3)C2=O)CC1
",1.3643,0.66395733126,3.481874284201957
"Cc1ccc(C)c(C(=O)N[C@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)c1
",1.89804,0.799899974351,2.8377362468953318
"COc1ccc(C[NH+]2CCCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
",2.8739,0.714063616967,3.73712291193969
"COc1ccc(Cl)c(NNC(=O)NCc2ncn(C)n2)c1
",1.3034,0.73213112718,2.638760699962809
"CC1CC[NH+](Cc2ccc(C#N)cc2F)CC1
",1.51218,0.831639848289,3.823477158763634
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N1CCC[C@H]1c1ccc(F)cc1
",4.88892,0.722051426117,2.496586795859388
"CCC[C@@H]([NH3+])c1ccn(Cc2cncn2C)c1
",1.3530000000000002,0.841526387209,4.0177311912214515
"Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)n1
",3.96768,0.6345955391120001,3.2307018289322755
"Cc1ccc(CC(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1O
",1.97192,0.873788243781,2.336142677130056
"CCOCCN(C)C(=O)[C@H](C)Oc1cccc(F)c1
",2.0879,0.7144100717470001,2.5246304168107394
"Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccccc1F
",3.97854,0.528055601198,2.0474096541457136
"Cc1cc(N2CCC[C@@H]2c2nccnc2C)ncn1
",2.22494,0.8254071362700001,3.138651035422897
"CCOc1ccc(C[NH2+]Cc2ccc(Cl)o2)cc1OC
",2.6039,0.851820513035,3.12986316381249
"CC(=O)c1cc2c(cc1N/C=C\C(=O)c1ccc(Cl)c(Cl)c1)OCO2
",4.7332,0.575264565842,2.48037321419862
"CCCc1nc(C)c(CNC(=O)Cc2c(C)[nH]c3c(F)cccc23)s1
",4.19174,0.665890772471,2.586917390022796
"c1ccc(-c2cc(N3CCC4(CC3)OCCO4)nc(-c3cccnc3)n2)nc1
",2.9439,0.690334346171,3.056397428768835
"Cc1cccc(C(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)c1Cl
",2.63152,0.926826157822,3.0862758637216743
"C/[NH+]=C(\NCc1ccsc1)NC[C@H](C)[NH+]1CCc2ccccc2C1
",-0.4766,0.454460373668,4.8563343215139465
"C#Cc1cccc(N(C(=O)c2ccc(NC(C)=O)cc2)C(C)C)c1
",3.6815,0.8498598509280001,2.2074873494445644
"Cc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)oc2c1
",3.46672,0.5887650742,2.41124528987946
"[NH3+]C1(CC(=O)NCCCO)CCC1
",-0.9603,0.508839203441,3.2720239258330017
"CO[C@H](CNCc1c[nH]nc1-c1ccc(F)cc1)c1cccs1
",3.7546,0.6727984902330001,3.2520118450412987
"O=C(CCc1ccccc1)[C@H]1CCC[NH+](Cc2cc(-c3ccccn3)no2)C1
",2.7334,0.68533239758,3.972358568343085
"C#CCN1CCN(C(=O)C[NH+](C)[C@H](C)c2ccncc2)CC1
",-0.5653,0.7714204363930001,4.093890752059144
"CC[C@H](O)C(=O)N1CCC2(CCC(=O)N(CCCn3cc[nH+]c3)C2)CC1
",0.6944,0.8218607736560001,4.534454550221296
"O=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
",5.209,0.28479846358600003,2.3137051439494005
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1
",4.7847,0.433584564699,2.899205654779017
"Cc1[nH]ncc1CCCNC(=O)CNC(=O)c1ccc(F)cc1F
",1.47512,0.676009552828,2.224457373450408
"CC(C)N1CCO[C@H](c2n[n-]c(Cl)n2)C1
",0.8689,0.765068611611,4.4079823435694285
"O=C(NCc1cccnc1)c1ccc2ccccc2n1
",2.5598,0.788111203203,1.7846818970863527
"CC[C@H](C[NH3+])[C@H](O)c1ccc2ccccc2n1
",1.5363,0.84590950463,3.636300819144704
"COc1ccc(OC)c(NC(=O)C[C@H](C)c2ccccc2)c1
",3.8361,0.8537939395440001,2.1276060807115744
"[NH3+]C[C@H]1OCCN(C2CC2)[C@H]1c1cncn1C1CC1
",0.3642,0.8723105259720001,4.303127091085075
"C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1cccc2ccccc12
",1.9888,0.8934916625749999,3.8243536084247327
"CCOc1ccc(NCc2cccc3c2OCO3)cc1OC
",3.4347,0.867064187518,2.0240613379559864
"Cn1cc(/C=C\C(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1
",3.8914,0.296981585803,2.16089522317556
"Cc1nc(-c2ccccc2)sc1CNC(=O)C(=O)Nc1ccc(F)cc1
",3.51252,0.675757099683,2.049669822103993
"CO/C([O-])=C1/C(C)=NC2=NC(SCc3ccccc3F)=NC(=O)[C@@H]2[C@H]1c1ccccc1
",3.4464,0.6727821940080001,4.126127014333118
"C[C@@H]1C[C@@H]([NH2+]CCCc2nc3ccccc3n2C)CC[NH+]1Cc1ccccc1
",1.7053,0.60855416259,4.676655337533274
"C[C@@H](NC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1ccc2c(c1)OCCO2
",4.8185,0.502995903997,2.761237313707552
"COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccccc1Cl
",4.2515,0.759201672275,2.16733075947025
"CN(C(=O)c1ccncc1)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.4011,0.936572888651,3.9103388925971543
"CCc1nc(Cl)c(C)c(NCc2ccc([S@](C)=O)cc2)n1
",3.3503199999999995,0.841321260204,2.9963172483807057
"COC(=O)[C@@H](C)[C@H](C)[NH2+]C[C@@H]1CCCC[C@@H]1CO
",0.5461,0.6971504077609999,4.494306075637706
"Cc1cc(C)c(NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1
",4.07226,0.614409170439,2.2060119709642425
"CC[NH+]1CC[C@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)C1
",1.96,0.835956977148,4.122224410982392
"Cc1nccn1Cc1cccc(CNC(=O)Cc2ccc[nH]2)c1
",2.42682,0.734369366683,2.385031621423892
"O=Cc1cnn([C@@H]2CCO[C@]3(CCOC3)C2)c1
",1.2062,0.7329132698540001,4.480477851602525
"CCN(CC1CCN(c2cccc(C(=O)NC)n2)CC1)C(=O)OC(C)(C)C
",2.9146,0.847857902446,2.455426169738228
"O=C(COc1ccc(F)cc1)NNC(=O)Cc1ccc(F)c(F)c1
",1.8728,0.823417929672,1.885383665069236
"CCOc1cc(CN2CCN(c3cccc(C)c3C)CC2)ccc1O
",3.72994,0.873915090428,1.946697173338073
"CNC(=O)NCC(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1
",0.2441,0.603032978537,4.0294277233594356
"Cc1cc(C)cc(OCC(=O)N/N=C2/C(=O)Nc3c(C)cc(C)cc32)c1
",2.77168,0.826664429677,2.5957679510021223
"C[NH+](C)Cc1ccc(C(=O)N2CCC[C@@H](O)C2)cc1
",-0.07200000000000001,0.825795611055,3.3623467894801586
"Cc1cc(C)c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(C)n1
",4.967980000000002,0.526006127496,2.36688932216191
"CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)ccc21
",3.5111,0.525930654485,2.2952608177672857
"CC[C@@H](NC(=O)N(C)C[C@@H](C)O)c1ccncc1
",1.5549,0.841894784244,3.0818856719302854
"Cc1cccc(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)[nH]c4cc3Cl)CC2)c1C
",2.63734,0.678930154051,2.397561982532487
"C[C@@H](NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2ccccc2)cc1
",3.1772,0.572185745856,2.6131956711456272
"CCS[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc([S@](C)=O)c1
",3.6098,0.838855525187,3.5775811119286995
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCc2ccccc2C1
",2.4659,0.829128969411,4.713139966393649
"Cc1ccc(C(=O)N2CCC[C@@H]([NH+](C)C)C2)cc1Br
",1.50662,0.883877472436,3.5745363339705034
"C[C@H](C#N)[C@H](O)c1ccccn1
",1.27468,0.720325400559,3.358840921089608
"Cc1cc([N+](=O)[O-])ccc1N1CCC(N2CCCC2=O)CC1
",2.49442,0.634687136686,2.2324178981296843
"CCOc1ccccc1/C=C1\SC(=N)NC1=O
",2.22397,0.808303797467,2.6183598510713253
"COc1cc([C@@H](C)NC(=O)c2cc(C(C)=O)c[nH]2)ccc1OC(C)C
",3.5041,0.736374177852,2.6732070220281283
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)c1csc(-c2cnccn2)n1
",3.65962,0.715392796908,2.755765845557539
"O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc([O-])nn1
",2.0543,0.786800633249,2.7295596552636816
"Cc1cccc(CN2CCN(C(=O)c3cc(C#N)cn3C)CC2)c1
",2.1632,0.872932414532,2.2645502248044984
"CCN(C[C@@H]1CCC(C)(C)C1=O)c1ccc(F)cc1
",3.6573,0.803986867908,3.0719502392959463
"O=C(CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1)NC1CCCCC1
",3.4876,0.434524174485,2.378588621597608
"CC[NH2+]C(C)(C)C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",-1.4646,0.677164105838,4.808198217190993
"Cc1csc([C@@H](C)NC(=O)N[C@@H](Cc2ccccc2)C2CC2)n1
",3.83302,0.819580195853,3.02994056353242
"O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccs1
",4.3398,0.499233135896,2.6396412648364613
"CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc[nH]1)c1ccccc1
",2.8969,0.782053314684,2.7260789288703418
"CC1(C)C[C@@]2(CCO1)OC(=O)C[C@@H]2C(N)=S
",1.1634,0.559923831763,4.470273820244467
"COc1ccc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)cc1
",4.5734,0.578900222849,2.0966870954412595
"CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1
",3.8774,0.647022742292,1.9791350742897933
"NC(=O)NC1(CO)CCCCC1
",0.3499,0.574476931731,2.6064240788903557
"C[C@@H](NC(=O)C(=O)Nc1ccc2[nH]ncc2c1)C12CC3CC(CC(C3)C1)C2
",3.2225,0.717792256952,4.208759689648672
"O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1
",3.1268,0.653198776348,2.1580524353644956
"C[C@H]1C[C@@H]([NH2+][C@@H](C)c2ccc(Cl)cc2)CS1
",2.8584,0.8734589517010001,4.495723847956278
"CCCCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(OC)c(OC)c1)N2
",5.0602,0.478126536223,3.276781247922167
"COc1ccccc1C(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2
",4.13652,0.6735938058100001,1.985578147228351
"O=C(CNC(=O)C1CC1)NC1=NN=C(C2=CC[C@@H](Br)S2)C1
",1.5288,0.7425444964910001,3.9921417369838608
"C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H](C[NH+]2CCCC[C@H]2C)C1
",-0.38,0.73912784365,4.677010328428102
"c1cc(C[NH2+]Cc2ccc(N3CCCC3)cc2)n[nH]1
",1.2735,0.8571218500769999,3.43830643340306
"CCN(C)C(=O)Cn1cnc2ccc(N)cc2c1=O
",0.457,0.829597089045,2.247330304471264
"CCNc1cc(C)[nH+]c(N2CCN(C(=O)Nc3ccccc3F)CC2)n1
",2.12912,0.8802706454479999,3.040876682810855
"Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc(F)cc1F
",2.94912,0.484303865801,2.2901212711372128
"CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc1OC
",5.779,0.443653628253,3.1937974922075405
"C[NH+](CCC#N)CC(=O)Nc1ccc(Cl)cc1
",0.7068800000000001,0.8250371753,3.666639374527509
"CCOC(=O)[C@H]1C(O)=Nc2nc3ccccc3n2[C@@H]1c1ccccc1
",3.4066,0.72932200175,3.169880665788483
"CCC[NH2+][C@@H](CC)c1ccn(Cc2cncn2C)c1
",1.6944,0.815742853406,4.391777655469516
"CCCNC(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C
",2.0951,0.834057646352,2.6474163022082315
"Cc1csc2nc(COC(=O)c3ccccc3C(=O)c3cccs3)cc(=O)n12
",3.71392,0.359788161246,2.483542736970355
"COC(=O)c1cc(-c2ccc(O)c(Cl)c2)cs1
",3.5607,0.826937546506,2.206461999189166
"O=c1c2cn[nH]c2nc(SCc2cn3ccccc3n2)n1-c1ccccc1
",3.0488,0.381830477229,2.5492569233764826
"COc1ccc(C(=O)C(=O)Nc2cccc([C@@H](C)SC)c2)cc1
",3.9406,0.622245438878,2.540404622739345
"CN(C)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",1.7375,0.6804310639569999,2.293147852354972
"O=C1NN[C@H]2CS(=O)(=O)C[C@H]2N1
",-2.0306,0.437393410949,4.342249312698
"C#Cc1cccc(NC(=O)C(=O)NC[C@@H](C)Oc2ccccc2Cl)c1
",2.8435,0.634583474363,2.682782219183913
"Cn1nnnc1SCC[NH2+]C1CCN(c2ncnc3[nH]cnc23)CC1
",-0.7991,0.45276586681,3.7951537309791377
"Cc1cccc(NC(=O)C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)c1
",2.60682,0.826122338863,2.60732729167912
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)NCC(=O)[O-]
",-1.9567,0.567071371812,4.286420709766602
"C[NH+](C)C[C@@H]1C[C@H](C(C)(C)C)CCC1=O
",1.1624,0.737845039289,4.539861956699782
"CC(C)N1CCO[C@H](c2nc(C[NH2+]C3CC3)cs2)C1
",1.1506,0.8919320687639999,4.209777655469517
"Cc1cnc(CN2C[C@@]3(CCC[NH+](Cc4c[nH]cn4)C3)CCC2=O)cn1
",0.49582,0.853846668664,5.136461989994858
"O=C(Nc1ccccc1C(F)(F)F)N1CC[C@@H]1c1ccc(Cl)cc1
",5.3377,0.749365884898,2.485137252636127
"CCn1cnnc1[C@@H]1CCCN(c2cc[nH+]c3ccccc23)C1
",2.6493,0.744490801288,3.85627067194749
"C[C@@H](CN[C@@H]1CCOc2c(F)cccc21)c1nc(-c2ccccc2)no1
",4.0926,0.72049638146,3.195661550654448
"COC[C@H]1CCC[NH+](Cc2ccc(OC)c(OC)c2)C1
",1.1451,0.858859667836,4.039990569132833
"C[C@@H]1CCN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc21
",2.8892,0.8495896548540001,2.645985340449688
"COc1ccc(OC)c(CN2CCN(C(=O)C[C@H](C)c3ccccc3)CC2)c1
",3.5418,0.7172206797990001,2.403401192505097
"CC(=O)N1CCN(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)CC1
",1.3925,0.897207972968,2.5758634767193325
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc([N+](=O)[O-])c(C)n2)c1C1CC1
",3.59542,0.621490108169,3.1795730853765445
"CCn1cc[nH+]c1C[C@H]([NH3+])[C@H]1CCc2ccccc21
",1.2051,0.866028649088,4.7311757157937
"COc1cc(OC)c(OC)cc1/C=C1\C(=O)N(c2cc(C)ccc2C)C(=O)N=C1[O-]
",2.63824,0.701640635248,2.8519584605055446
"CCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2ccccc21
",3.4053,0.335021068778,2.190650955815114
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)[C@H](N)Cc1ccccc1
",-0.1656,0.837662482446,4.5437790110512735
"Cc1n[nH]cc1C[NH+]1CCC[C@H](N2CCCC2=O)C1
",-0.11218,0.824006663744,4.942704666842651
"CN(C)S(=O)(=O)NCc1ccccc1N1CC[NH+](C)CC1
",-1.0827,0.764780109952,3.4664815514666514
"CS(=O)(=O)c1ccc(CN[C@H]2CC[C@H]([NH3+])C2)cc1
",0.3427,0.846408500674,3.4384623940652936
"O=C(Cc1ccc(Cl)cc1)NCc1ccc(CN2CCCC2=O)cc1
",3.3213,0.8472880191869999,1.852007005407412
"Nc1c(Cl)cc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1Cl
",4.6356,0.75855073827,2.110569122086261
"CC(C)(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)NCCCc1ccccc1
",3.3267,0.6008920672160001,2.9860761987492825
"Cc1ccc(SC2=C([O-])CC(C)(C)CC2=O)cc1
",3.04812,0.81181239948,2.920740700717189
"COCCCS(=O)(=O)[C@@H]1CCc2ccc(OC)cc2[C@H]1[NH3+]
",0.7443,0.7989137017910001,3.7116070022986514
"COc1cccc(CN(C)C(=O)C[C@](O)(c2nccn2C)C(F)(F)F)c1
",2.2273,0.847857953541,2.989214538404997
"CC1=C(C(=O)Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2C)SCCO1
",3.89082,0.760688044473,2.3954504624615165
"CNC(=O)c1ccc(NC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1
",3.4292,0.74410081155,1.863150643309812
"Cc1cnc(N[C@H](C)c2cnn(C)c2)nc1N[C@H](C)c1cnn(C)c1
",2.59822,0.715345543194,3.4963087976566145
"C[NH+](C)Cc1cccc(CNC(=O)Nc2cccc(I)c2)c1
",2.2574,0.652630022263,2.8460593373356406
"CC(C)Cn1c(N2CCC[C@@H](C(=O)NC(C)C)C2)[nH+]c2ccccc21
",2.8524,0.900840120928,3.626967274128968
"C[C@H]1CCC[NH+](CC2CCC(C[NH3+])CC2)C1
",0.3495,0.7116624803020001,5.327229409976893
"C[C@H](c1ccccc1)N(CC1CCC1)C(=O)CNC(=O)c1ccccn1
",3.2013,0.8206691158120001,2.609900543751001
"O=C(Nc1ccc(-n2ccnn2)cc1)N[C@H]1CCCc2ccc(F)cc21
",3.6055,0.7380422198029999,2.8024774996542754
"COc1ccc2c(c1)CCC[C@@H]2CC(=O)N(C)Cc1cccnc1
",3.5588,0.8240762360430001,2.660355941799008
"COc1c(F)cc(NC(=O)[C@@H](C)NC(N)=O)cc1F
",0.9687,0.773617672453,2.554293245213106
"C[C@H]1C[C@H](C)CN(S(=O)(=O)NCc2cn[nH]c2N)C1
",0.3042,0.7578915353579999,3.5640224559765947
"Cc1cc(C)c2c(NC(=O)c3cccc(CCl)c3)nn(C)c2n1
",3.5762400000000003,0.729233510079,2.352769340281526
"CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21
",1.6042,0.927174566964,2.8739709009425187
"N#Cc1ccc(CS(=O)(=O)Cc2nccn2Cc2ccccc2)cc1
",2.91808,0.678234475717,2.2738877746381814
"CCOC(=O)Nc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1
",2.1407,0.6702967827390001,2.134918642546559
"CN(C)c1cc(C(=O)N2CCC[C@H](n3cccn3)C2)ccn1
",1.8214,0.8732722348340001,2.931624230303917
"Cc1cc([C@@H](C)NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc(C)c1F
",1.96614,0.8759218034190001,4.422241338079472
"CC(=O)NCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
",2.1462,0.637378226487,2.243529073663245
"CCCc1nc(N2CCC(C(=O)[O-])(n3ccc(C(C)C)n3)CC2)cc(C)[nH+]1
",1.22212,0.770961160684,4.053626884914944
"Cc1nc(C(=O)N2CCC[C@H]2c2ccc(F)c(F)c2)c(=O)[nH]c1C
",2.64224,0.915513573851,2.899236574210077
"COc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(OC)cc32)cc1
",1.8127,0.911576253294,3.4819165379962262
"NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CC3)cc1
",4.6775,0.369873304835,2.482163567739823
"Cc1cc(-n2nc(C)c(C[C@@H](C)[NH3+])c2C)ncn1
",0.76046,0.883342917843,3.5825633948704567
"CO[C@]1(C)C[C@H]([NH2+]CCNS(=O)(=O)c2cccnc2)C1(C)C
",0.1269,0.715105877958,4.314401248337058
"CCC(CC)[NH+]1CCCN([C@@H](CC)CC[NH3+])CC1
",0.1762,0.68734788625,5.441527317142217
"N#Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1N
",0.25538,0.7818992973109999,3.8644540717296447
"Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)o1
",3.83532,0.370498431191,2.3259828702391734
"COc1cc(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC
",4.1117,0.34455450661200004,2.401507818947991
"CC(=O)CCc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1
",3.53412,0.8308292116399999,1.6549837966424723
"COc1ccc(C[NH+](C)Cn2nc(-c3ccc(C)cc3)[nH]c2=S)cc1OC
",2.60571,0.612364461508,3.7112958343768128
"Cc1ccc([O-])c(CNc2ccc(-n3cccn3)nc2)[nH+]1
",1.07552,0.7859658710349999,3.7544743896629393
"C[C@H](Oc1ccc(S(C)(=O)=O)cc1)c1cccc([N+](=O)[O-])c1
",3.1383,0.615071314681,2.425874120413809
"CCN1C[C@H](C(=O)Nc2ccc(C(=O)NC(C)(C)CC)cc2)CC1=O
",2.4119,0.831045505493,2.5978737641095755
"C[C@@H]1CCCC[NH+]1CCCCNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1
",-0.4005,0.6837031227779999,4.128135199126575
"CCOc1ccc([C@@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@@H]3C=CC[C@H]32)cc1
",5.7839,0.630797377392,3.3801790762103447
"C[C@@H](NC(=O)N[C@@H](CCCO)c1ccccc1)[C@H]1CCCO1
",2.3669,0.724615553724,3.1841470814430557
"CC(C)(O)C#Cc1ccc(C[NH+]2CCn3cncc3C2)s1
",0.6657,0.815085970018,4.763660537505374
"Cc1noc(CCC(=O)Nc2ccccc2F)n1
",2.08842,0.904141784872,1.902135787982866
"CC(C)(C)c1csc(C[C@H](O)c2cc(F)cc(Br)c2)n1
",4.6183,0.830269751188,3.0517906611825913
"COc1ccc(CC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1
",0.7359,0.726151173356,2.9657683352212487
"CCOC(=O)N1CC[C@@H]2Nc3ccc(Cl)cc3[C@H]2C1
",3.0799,0.849047495798,3.1079835013414865
"CS[C@H]1CCC[C@H]1NC(=O)NCc1ccc(C)cc1OC[C@@H]1CCOC1
",3.4936199999999995,0.7454179408130001,3.5729747082254555
"C[C@H](CNC(=O)c1cn(C)nc1C(C)(C)C)[NH+]1CCc2ccccc2C1
",1.4771,0.8814006350799999,4.20110314984473
"N#Cc1ccc(-c2cccnc2)[nH]c1=O
",1.30858,0.7572254944779999,2.3191749792690324
"[O-]C(/C=C/c1ccc(F)cc1)=N\c1nc(C(F)(F)F)n[nH]1
",2.0663,0.537564177506,3.3187287663207634
"Cn1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1
",0.3978,0.7263612497959999,2.3713590483339093
"O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)c1cnc(-c2ncccn2)s1
",3.8948,0.742188087555,3.5041576203742033
"CCC[NH2+][C@@H](C(=O)Nc1ccccc1)c1ccccc1
",2.3398,0.8313893398729999,3.1029074604752527
"CC(C)N(C(=O)CN1C[C@H](C)OCC1(C)C)C1CCCC1
",2.6653,0.796316244101,3.3637555982341185
"CC/C(=N\NC(=O)COc1cc(C)c(Cl)c(C)c1)c1ccccc1
",4.26614,0.602666378383,2.179996753473372
"C[C@@H](Cc1ccsc1)N(C)C(=O)C(=O)NCc1ccc(F)cc1
",2.593,0.85240773312,2.821174334277808
"O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)C=C2CCSCC2)C1
",3.7004,0.600789314373,3.153088383270582
"Cc1cc(C)c(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c(C)c1
",6.04406,0.29483882686,2.3645015815864827
"Clc1ccc(C[NH2+]Cc2ccc(-n3cccn3)cc2)o1
",2.3823,0.783913586302,3.285140306473576
"O=C(CC[C@H]1NC(=O)NC1=O)NCc1cnn(-c2cccc(F)c2)c1
",0.6158,0.6797893397920001,2.8983205042791003
"CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
",2.7356,0.614480906376,2.55768887436715
"CN(CCc1cnn(C)c1)c1nc2nonc2nc1NC1CCCC1
",1.7797,0.72898842978,2.9791047662082537
"COc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@@H]1C=C(c2ccccc2)N=N1
",4.5458,0.484102853342,3.432161874312333
"Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)C3CCCC3)sc2c1
",4.30692,0.795667508109,2.7513235672170686
"CCOc1ccc([C@H]2[C@H](n3cnnn3)C(=O)N2Cc2ccc(C)cc2)cc1
",2.70502,0.626902162749,3.1469275807989736
"CC1(C)CCC(C(=O)[O-])(C2CCCCC2)CC1
",2.9032,0.7344032878910001,2.9659529975525043
"COCc1ccc(CNC(=O)C[NH+]2CC[C@@H](CO)C2)cc1
",-0.6537,0.652610587506,3.995966896197855
"O=C(NC[C@H]1CC[C@H](C(=O)[O-])O1)c1ccccc1O
",-0.5805,0.788987459768,3.317637734529681
"COc1cccc(OCCn2ncn(C)c2=O)c1
",0.6694,0.7950885825599999,2.262325833231735
"COCC[NH+](C)CCCNC(=O)N1CCC[C@H]2CCC[C@@H]21
",0.5117,0.6864077314329999,4.307088223809348
"CO[C@H](C)C(=O)NNC(=O)[C@@H](C)Oc1cccc(C)c1C
",1.25304,0.8108591245219999,2.8364692038901627
"C[C@H](OCc1cc(F)ccc1N)c1ccccc1
",3.6857,0.810887923522,2.4235664607121787
"CN1c2ccccc2C(=O)N[C@H]1c1cccs1
",2.6265,0.8333634349879999,2.843829307390997
"CCCOc1ccccc1NC(=O)c1cc(C)n(-c2ccccn2)c1C
",4.53024,0.679993874431,2.0484405081746786
"O=C(NCc1cccnc1)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",3.3562,0.892123604297,2.7687421072929066
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCC[C@@H](O)c1ccccc1
",3.68762,0.6768836805249999,2.534811354561814
"C[C@H](c1ccncc1)[C@@H]([NH3+])c1ccco1
",1.7613,0.832099888636,3.7400902765016246
"O=C(Nc1ccc2c(c1)COC2)c1ccn(-c2ccc(Cl)c(Cl)c2)n1
",4.4616,0.704628438203,2.3472608515612574
"COC(=O)[C@H](NC(=O)[C@@H](C)Oc1cccc(F)c1)C(C)C
",1.9068,0.81956030971,2.641196401692362
"COc1ccccc1OCC(=O)N1CCCc2cc(C(F)(F)F)ccc21
",4.0722,0.7895740378630001,2.063975959432048
"COc1ccccc1-n1cnnc1SCc1cc2ccc(C)cc2nc1Cl
",5.07822,0.333590014627,2.3697756659800326
"COC(=O)c1ccc(S(=O)(=O)NCCc2nc(C)no2)cc1
",0.68562,0.791175555589,2.0951798515121034
"Cc1cc(/C=N/NC(=O)C(=O)N[C@@H](C)c2ccccc2)c(C)n1-c1cccc(Br)c1
",4.18414,0.322521309795,2.754577103657549
"COc1ccc(-c2nc(C(=O)NCC3(O)CCOCC3)cs2)cc1
",2.09,0.868343683815,2.3524923357625926
"C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cc(Cl)ccc2C(=O)N(C)C)[C@@H]1C
",2.9212,0.7854733566859999,3.1796861807529258
"CSc1ccc(-n2cc(N)nn2)cc1
",1.5714,0.7645547254389999,2.5151194318459837
"Cc1nn(-c2ccc(Br)cc2)c2c1[C@@H](C(=O)c1cc3ccccc3o1)CC(=O)N2
",4.99812,0.427469416019,3.2179338867872023
"COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n12
",0.8408,0.321937666908,4.855905212166404
"Fc1cccc([C@@H]2CCC[NH+]2Cc2nc(C3CC3)no2)c1
",2.0061,0.940355516464,4.36532122154464
"CC(C)c1nnc(NC(=O)[C@@H]2CCO[C@H]2C)s1
",2.025,0.901539485926,3.4455807905031337
"O=C(c1cccc(NCc2c(Cl)cccc2Cl)c1)N1CCC[C@@H](O)C1
",4.2024,0.804133211928,2.5175376223722736
"CC(=O)N1CC[C@@H](NC(=O)[C@@H](O)c2ccccc2)c2ccccc21
",2.3341,0.911376352781,2.8539778444615878
"Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C(C)C)n1
",2.98184,0.497143629023,2.6030856650083614
"CCC[NH+](C)C[C@@H]1CCN(C(=O)Nc2ncc(-c3ccccc3C)s2)C1
",2.89702,0.811271374744,3.9648917673083486
"CSc1cccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)c1
",3.6714,0.840752278342,2.1087820577213616
"CO[C@@]1(C)C[C@H](NC(=O)c2ccc(CS(C)(=O)=O)cc2)C1(C)C
",2.1646,0.895134160387,3.3826158608454464
"Cc1ccc(N(C)C(=O)COc2cccc(NC(=O)C3CC3)c2)cc1
",3.38532,0.861087877408,1.9081156317810384
"COCc1cccc(CNC(=O)N2CCO[C@@H](C)C2)c1
",1.7633,0.919571315073,2.5201589472824573
"Cc1cc(-c2cc(NCc3ccncc3)nc3[nH]ccc23)cnc1N
",3.52262,0.519936667173,2.6190137230048816
"COCC[C@H](C)C(=O)NC[C@@]1([NH+](C)C)CCC[C@H](C)C1
",0.8686,0.740046331319,4.549621937230156
"CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3ccccc3)c3nc(C)sc3n2)c1
",4.75092,0.311269253941,2.378573712245439
"CC1(C)CC(=O)C2=C(C1)NC1=NC(SCc3ccccc3)=NC(=O)[C@@H]1[C@H]2c1ccncc1
",4.2559,0.7339383829620001,3.905708897760285
"CC(C)CCNc1[nH+]cccc1N
",1.5409,0.745007277669,3.923762826931904
"CC(C)c1ccc2c(c1)=C1CCC/C(=N\O)[C@H]1[NH+]=2
",0.0572,0.546204280286,4.403210804603582
"COc1ccccc1C(=O)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
",4.8251,0.451615128686,2.3162007880643216
"O=C(NC[C@H]1CCC[C@@H]1O)c1cccnc1SCC1CCCCC1
",3.6448,0.750267084702,3.107624431404056
"C[NH+](C)C(C)(C)CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1
",1.2542,0.607114864129,2.8385814125405844
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(OC2CCCCC2)cc1
",2.315,0.916333311329,2.5538085781589266
"O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)Nc1cccc(F)c1
",3.6588,0.253025302164,2.509148458847152
"Cc1nnc(NCCCC(=O)NC2CC2)c(C(N)=S)c1C
",1.19834,0.52392905079,2.5360905839949237
"CCn1cc(C)c(C(=O)[O-])c1CC(=O)N1CC[NH+](C)CC1
",-1.92068,0.74714950405,4.191740786424072
"CCCc1nnc(NC(=O)CCc2c[nH]c3ccc(C)cc23)s1
",3.85162,0.698897929692,2.2545747380088006
"CCCC[NH+](C)Cc1cccc(C(F)(F)F)c1
",2.5202,0.8127781450820001,3.726777345067607
"O=C(Nc1nc2c(s1)CN(CC(=O)N1CCOCC1)CC2)c1ccco1
",1.2053,0.8734067144159999,2.463627870030461
"Fc1ccc2c(c1)CCN(c1nnc(-c3ccccc3)s1)C2
",3.9069,0.6946373246080001,2.1755612270092417
"CCN(c1ccc(-c2csc(NC[C@H]3CCCO3)n2)cc1)S(C)(=O)=O
",3.1869,0.785801542024,2.8475480232390136
"CC[C@@H](C)NC(=O)CSc1nc(-c2ccccc2)cn1N
",2.2707,0.6353854005139999,2.6434348269447483
"CCc1[nH]nc2c1[C@@]1(C(=O)Nc3ccc(Cl)cc31)C(C#N)=C(N)O2
",1.94998,0.73663684191,3.961643767872364
"COC[C@@H](C)[NH2+][C@@H](C)[C@@H](C)O
",-0.6459999999999999,0.588465489578,4.973613071542539
"CC[C@@H]1CCCCN1C(=O)[C@H](C)[NH+](C)Cc1cc(C(=O)OC)c(C)o1
",1.56892,0.797580967876,4.188290635933912
"COc1ccc(CN2CCC[NH+](Cc3ccc(OC)cc3)[C@H]2c2ccccc2)cc1
",3.6934,0.6336550627149999,3.5537146511612203
"CCn1c(SCCOc2ccc(C)cc2)nc2ccccc21
",4.53572,0.472221012727,1.8670978764175263
"COCCn1/c(=N/C(=O)c2ccn(C)n2)sc2cc(C)c(C)cc21
",2.44064,0.7300354929999999,2.640110645551444
"C[C@H](NC(=O)CCc1ccc(F)cc1)c1nc2ccccc2[nH]1
",3.512,0.7400296363519999,2.365182004732352
"CSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccccc2)=C(C)N1
",3.97728,0.8408143868000001,2.9268240795770417
"O=C1Cc2cc(NC(=O)C(=O)N3CC[C@@H](C[NH+]4CCCCC4)C3)ccc2N1
",0.037000000000000005,0.674619514946,3.983295304946729
"CCOc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1
",3.0353,0.796133393917,2.3816364188926347
"C[C@@H](NC(=O)[C@@H]1COc2ccccc21)c1ccc(-c2ccncc2)cc1
",4.102,0.745939991665,2.8604461660390625
"CS(=O)(=O)Nc1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1
",0.8346,0.888330012887,2.9511205752882343
"Cc1cccc(-c2noc([C@@H]3C[C@@H](O)C[NH+]3Cc3cccc(OC(F)(F)F)c3)n2)c1
",2.83442,0.659685875432,4.2537449709569986
"CC[C@@H]1CN(C(=O)c2cnc(C)c(Cl)c2Br)C[C@@H](C)O1
",3.44542,0.793020022183,3.5743913788494317
"CC(=O)NCc1cnc([C@@H]2CCCN2CC(=O)Nc2nccs2)cc1C(F)(F)F
",2.9686,0.7331189047750001,3.184253462526055
"COc1ccc([C@H](O)C[NH+]2CCc3c([nH+]c(Cc4ccccc4)n3-c3ccccc3)C2)cc1
",2.5654,0.462237909503,4.2913629413065495
"O=C([O-])c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
",0.6875,0.855989652232,2.3561045406186794
"O=C(Cn1ccnc1)N[C@H]1CC[NH+](CC2CCCC2)C1
",-0.1533,0.811173430075,4.380987206750344
"Cc1nc2ccccc2c2oc(C(=O)NCCC[NH+]3CCN(Cc4ccccc4)CC3)cc12
",2.81002,0.428614693299,3.2221220921863827
"C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)CC[C@H]1[NH3+]
",-0.5326,0.714496056744,3.779547075282183
"Cc1ccccc1CNC(=O)[C@@H]1CCCN(c2cnccn2)C1
",2.31782,0.94268837604,2.5170208002651773
"CCNC(=O)CO/N=C/c1cc(Cl)c(OC)c(OC)c1
",1.8438,0.620201092108,2.2889401310557744
"Cc1cc2c(c3c1C(=O)/C(=C/c1ccccn1)O3)CN(Cc1ccc(Cl)c(Cl)c1)CO2
",5.66512,0.46834596518,2.910830756324957
"Cc1cccn2cc(-c3ccc(NC(=O)CNC(=O)c4cccc([N+](=O)[O-])c4)cc3)nc12
",3.5864199999999995,0.349773093204,2.2373301278566298
"COCc1c(Cl)cccc1NC(=O)N1CCOC[C@H]1C1CC1
",3.1291,0.913145078186,2.9723621601160417
"CN(CCCc1ccccc1)C(=O)CC1(O)CCCC1
",2.7728,0.861961725297,2.2041943379015585
"C[C@@H]1N=C(c2ccc(I)cc2)[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N12
",3.7736,0.319737442071,3.6485721870019
"CCCC(=O)NCCN1CCN(c2nc3ccc(OC)cc3s2)CC1
",2.3432,0.820182514341,2.1155396977151035
"CCOc1ccc(N)c(SCC(=O)NC(=O)NC(C)C)c1
",1.9938,0.554520497054,2.219020948367392
"Cc1cc(Cl)ccc1C(=O)[C@@H]1CCC[NH+](Cc2cccn2-c2nccs2)C1
",3.57342,0.648547030757,4.240056574881814
"COc1ccc(COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1
",2.3473,0.7621293162980001,2.8112492718624513
"CC(C)[C@@H](C)C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",0.4656,0.808645805935,4.056896386686918
"COc1cccc(CNS(=O)(=O)c2ccc(Br)s2)c1
",2.9977,0.880629836242,2.0018370422182747
"COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)c2cscc2C)C1
",2.05982,0.847361934905,3.281786078097462
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2
",5.0462,0.485069369172,3.7854633710522494
"COc1ccccc1C(=O)Nc1cc(C(=O)N2CCOCC2)cn(C)c1=O
",1.1186,0.881166924383,2.1279739375465234
"COc1ccc(N2C(N)=[NH+]C[C@@H]2c2ccccc2C)cc1
",0.96022,0.8942888073090001,3.2716359221207583
"O=C(Cc1ccccn1)N1CCC(O)(Cn2ncc3ccccc32)CC1
",2.0275,0.7852619181820001,2.5584102586944297
"[NH3+][C@]1(CO)CCC[C@H]1CC[NH+]1CCCCCC1
",-0.3915,0.6406255689720001,5.604748758705144
"Cc1ncccc1N[C@@H](C)c1ccc2c(c1)NC(=O)CO2
",2.8940200000000003,0.901447272328,2.8088259221207594
"C[C@H](SCc1nc(-c2cccs2)no1)C(=O)Nc1cc(F)ccc1F
",4.3367,0.6592906705430001,2.800301436023412
"CC[C@@H]1CC[C@](C[NH3+])([C@](C)(O)c2ccc(Cl)cc2)C1
",2.9859,0.86743852747,4.1920870380259565
"O=C1NC(=S)NC(=O)C1=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
",1.6964,0.278121152934,2.541573430454177
"Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)[nH]n1
",4.00802,0.273777552601,2.4527062788398784
"Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccccc1I)C2
",4.25512,0.739449411603,2.7505638055820523
"Nc1nc(NCc2cccc(Cl)c2)c2cn[nH]c2n1
",2.2006,0.6827679186069999,2.3652086638042373
"COc1ccc(Cl)cc1C(=O)N1CCc2nc([C@@H]3CC[NH+](C)C3)ncc2C1
",1.3391,0.872532746164,4.018965381459852
"O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1OC[C@H]1CCCO1
",4.1932,0.786417863458,2.470864197592544
"CONC(=O)NC[C@H](C)[NH+]1CCc2sccc2C1
",-0.0618,0.691544649727,4.7801670275494565
"Cc1ccc(CNC(=O)c2cc(Br)ccc2F)cc1
",3.82662,0.8858543867219999,1.6157409609410642
"CCc1ccsc1CNC(=O)N1CCC(COC)CC1
",2.8785,0.900417256708,2.5166558763630977
"Cc1cc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)no1
",2.77782,0.762874593802,2.9440297668463598
"CCC(=O)N1CCCC[C@H]1C(=O)NCc1cc(CC)no1
",1.6443,0.902809247425,2.7728869781833403
"Cc1c(Cl)ccc2sc(N(CC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12
",2.34622,0.615286427438,4.01065290264532
"C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(F)cc1
",3.4558,0.88113467328,1.9147653671289253
"[NH3+]C[C@H]1CCCC[C@@H]1COC(=O)Nc1cccc(F)c1
",2.4225,0.889768800994,3.364560609618662
"Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N[C@@H](C)CO)cc3)cc2s1
",2.51612,0.583111360602,2.581587801988149
"Cc1ccc(C2(O)CCN(C(=O)c3cc(N)ccn3)CC2)nc1
",1.49102,0.8847843527200001,2.5724853351040124
"Cc1cc(C)n2nc(CC(=O)NCC(C3CC3)C3CC3)nc2n1
",1.83604,0.888919491928,2.7342828018199885
"Cc1ccc2nc(NC(=O)CNC(=O)C3CCCCC3)sc2c1
",3.23972,0.888944990475,1.9755138988479608
"C[NH2+]Cc1ccc(-c2ccc(F)cc2C)s1
",2.55582,0.841492018348,3.1435300138098707
"C[C@H](COc1ccccc1C(=O)[O-])C(N)=O
",-0.4497,0.757817724562,2.9683553029760983
"COc1cc2c(cc1C(=O)N1CC[C@]3(CCCN(C)C3=O)C1)CCC2
",2.2684,0.830077475468,3.402611657538652
"CC[C@H](C)N(C)C(=O)c1c(O)cc(F)cc1F
",2.5409,0.8842261376010001,2.8861741982144604
"C[C@H](NC(=O)C1=Cc2ccccc2OC1)C(N)=O
",0.4524,0.8291251598289999,2.766268650757429
"O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)Nc1ccccc1
",4.6692,0.648542758761,2.5440628789112267
"CC[NH2+][C@@H](CC)c1ccn(CC(=O)N(C)C)c1
",0.6107,0.789454635644,4.29307299724152
"Cc1noc(-c2cccc(C(F)(F)F)c2)c1C(=O)NCc1ccccc1Cl
",5.25222,0.63318587529,2.2182435002995597
"O=C1c2cccc3cccc(c23)N1C[NH+]1CCC(CN2CCOCC2)CC1
",1.3846,0.897956725412,3.338070577222637
"C[NH2+]Cc1cnn(C2CCCC2)c1C(C)C
",1.8148,0.8339129550480001,3.5303546291944863
"CC(C)C(=O)N1CCN(S(=O)(=O)C[C@@H](C)CCl)CC1
",0.9913,0.721761802147,2.941453860597722
"COCc1cccc(NC(=O)c2cccc(C)c2)c1
",3.39372,0.891039275512,1.5488361230116965
"COc1cccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1
",3.438,0.664785778581,2.009248635959958
"N#C[C@@H](C(=O)CCCNC(=O)NC1CCCCC1)c1ccccn1
",2.66998,0.7493368238,2.8785632996585413
"O=C1CC[C@@]2(C(=O)Nc3nnc(SCc4ccccc4)s3)Sc3ccccc3N12
",4.3979,0.448303260535,3.0486476304496337
"NNC(=O)c1cnc2c(F)ccc(F)c2c1[O-]
",0.1901,0.431817052092,2.9997435049174785
"COc1cc(/C=C/C(=O)c2cc3cccc(OC)c3o2)cc2c1OCCO2
",4.1173,0.480938794855,2.488249038761099
"CCCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cccc4C)c(=O)c3s2)C1
",2.85114,0.5321255321980001,3.0345317594962213
"Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2oc1=O
",3.13744,0.629990105686,2.130502178240409
"CCC(CC)(C(=O)Cc1cccc2ccccc12)[NH+](C)C
",2.6547,0.8618913647130001,3.102642824676201
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)N[C@H]1CCCC[C@@H]1C
",3.45174,0.860133393628,3.514109896047806
"COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1OC
",5.0034,0.48006965596,2.815586979862534
"C[NH2+]Cc1cn(Cc2ccc(O)cc2)c2ncccc12
",1.4834,0.760243075856,2.9334534611739316
"COC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(C)cc1C
",2.78852,0.467147760388,2.858903481695412
"COc1ccc(CNC(=O)COC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)cc1
",2.0264,0.771548902041,2.6779441112003277
"CCC[NH2+][C@@H]1CC[C@H](N2CC[NH+](C)[C@H](CC)C2)C1
",-0.5102,0.706386177385,6.05421371253862
"O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cc([N+](=O)[O-])ccc1F
",2.0556,0.484269547214,2.665807372838352
"O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N[C@@H]1CCc2ccccc21
",3.0176,0.548842610527,2.7727744511376557
"Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)s2)c1
",5.136419999999998,0.383538262981,2.063606570952828
"CC(C)[C@H]([NH2+][C@H](C)[C@H](C)c1ccccc1)C(=O)N1CCCC1
",2.389,0.860984984171,3.8248495494668364
"CC(C)(C)OC(=O)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)cs1
",5.9256,0.642404767994,2.6342732081949016
"CC1=C(CCN(C)C(=O)CN2Cc3ccccc3O[C@H](c3ccsc3)C2)[C@@H](C)N=N1
",4.6606,0.647577454659,3.919063569684557
"C#CCN(CC(F)(F)F)C(=O)c1cc2ccccc2n1CCOC
",2.9254,0.752587194802,2.676479657136872
"COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1
",3.1487,0.738979800731,1.9454465772226364
"C[C@@H](Cc1cccs1)NC(=O)N(C)[C@H](C)Cc1cccs1
",4.0132,0.8254768582269999,3.203865748870608
"O=S(=O)(OCC(F)(F)C(F)F)c1cc(F)ccc1F
",2.5705,0.618702016126,2.6538706075747527
"COc1ccc(-c2n[nH]cc2CN2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1
",1.3519,0.796587401565,2.579281405037708
"CC(C)CNC(=O)C1(NC(=O)c2ccc(N3CCCOC3=O)cc2)CCCC1
",2.8481,0.7799986063750001,2.4973171843900257
"O=C(CSc1ccc(F)cc1)NC(=O)Nc1ccccc1
",3.2661,0.8383026533519999,1.7082043896629386
"CC1=NO[C@H]2CC/C=C/CC[C@H]12
",2.5075,0.504628456153,3.9894232987119866
"CC[C@@H](CO)NC(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",0.4365,0.607422426219,4.613048993040117
"C[C@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
",3.1499,0.817919805651,2.529324376886935
"Cc1cc(O)c([C@@H]2NC(=O)[C@H]3CCCCN32)cc1C
",1.99194,0.8158825835629999,3.3072635690724965
"CC(C)(C)NC(=O)CN1CCN(C(=O)C[NH+]2CCc3n[nH]cc3C2)CC1
",-1.5904,0.638353711691,4.212083245314527
"COc1ccc([C@H](O)CNC(=O)c2cc(C)n(C3CCCCC3)c2C)cc1
",4.08214,0.775288377724,2.596443607656166
"COCC(=O)N1CCCCC[C@H]1C1CC[NH+](Cc2nnc(C3CC3)o2)CC1
",1.1595,0.8155526850470001,4.075271044591701
"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(-n2cccn2)cc1
",4.4068,0.7082611509029999,2.5068254609421547
"Cc1ccc(/C=C(/C#N)C(=O)NC(C)C)cc1
",2.4266,0.637710969462,2.0232856453857053
"Clc1ccc(C[NH+]2CC[C@H]3CCCC[C@@H]32)o1
",2.2804,0.8414389612209999,4.979331376597852
"COC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)c1ccccc1S2(=O)=O
",3.21332,0.584949836934,2.3629958948964465
"CC/[NH+]=C(/NCc1ccc(F)c(C)c1)NCC1([O-])CCC1
",-0.44718,0.528602863654,3.7586497212279255
"O=C(NNC1=CCCC(O)=C1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
",2.7424,0.558087169493,2.697830894371906
"CNC(=O)COc1ccc(OCc2c(C)noc2C)cc1
",1.99524,0.884996918601,1.9896717821010093
"O=C(Cc1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
",3.8806,0.463231833634,2.6486840831242016
"CCOC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1
",2.1716,0.8556431418170001,2.379877021658768
"O=C([O-])c1ccc2c(=O)[nH]c(N3CC[NH2+]CC3)nc2c1
",-2.33,0.676792332463,3.990797576767956
"CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCc2cccnc2)c1=O
",3.2068,0.7796169767030001,2.51188502174918
"COC(=O)[C@]1(C)CC[NH+](CCCNC(=O)C(F)(F)F)C1
",-0.4771,0.5530941422969999,4.641561770721711
"Nc1ccnc(CN(Cc2ccncc2)C2CC2)n1
",1.6184,0.886514844994,2.50055607639165
"COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3N2)cc1
",5.1864,0.499459987956,3.64061917588101
"COc1ccc(CCNS(=O)(=O)N2CCCCC2)cc1OC
",1.5666,0.8323053677619999,1.988491099122239
"N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
",1.8728,0.8610128612019999,1.8979299165417791
"Cc1cc([C@H]2CCCN(C(=O)[C@H]3Oc4ccccc4O[C@H]3C)C2)n[nH]1
",2.65262,0.908485205016,3.5976650703230515
"Cc1cc(C)c(C(=O)N(C)CCc2cccs2)c(=O)[nH]1
",2.36794,0.940278530534,2.443357473713116
"CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)on1
",3.9924,0.6735016307439999,2.3958723169064875
"Cc1cc(C(=O)N2CCC[C@H](c3nc4ccccn4c3NC(C)(C)C)C2)cs1
",4.9344199999999985,0.653389239577,3.2670804305771526
"CCOc1cc([C@H]2CC(=O)N3C(=C2C#N)SC[C@]3(O)c2cccc(OC)c2)ccc1OC
",3.74568,0.6930047760760001,3.4933757873923934
"COc1ccc(/C=N/c2[nH+]c3ccccc3n2CC[NH+]2CCCCC2)cc1
",2.2834,0.6716191829709999,4.130061923376482
"COC[C@H](NC(=O)N[C@@H]1C[C@H](C)[NH+](C2CC2)C1)c1ccc(F)c(F)c1
",1.1596,0.727184658029,4.5631428140867145
"CCc1cc(C[NH2+]C[C@@H]2CN3CCC[C@@H]3CO2)n(C)n1
",-0.0909,0.844321486446,4.4020465512632265
"N#Cc1ccccc1OCC(=O)NNC(=O)[C@@H]1C[C@H]1c1ccccc1F
",2.02728,0.8087376262360001,2.9367792932958765
"Cc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)cc1
",2.41742,0.673969619196,2.2892483138934328
"Cc1ccc(C(=O)NC[C@H](C)C#N)cc1Cl
",2.5379,0.8754516262100001,2.4380186303464044
"Cc1cc(=O)c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)nn1-c1ccccc1
",2.49232,0.662028009948,2.2338759063996
"Cc1oc(-c2ccccc2)nc1C/C(O)=N/c1ccc(Br)cc1F
",5.38232,0.465817884616,2.5242348401891133
"COc1cccc(CCc2nc(-c3ccc(=O)[nH]c3)no2)c1
",2.2187,0.782715242065,2.2349014821867565
"O=C(Nc1ccc(F)cc1F)C(=O)N1CCO[C@H](c2ccccc2)C1
",2.5034,0.8492926410100001,2.6036099950699985
"COc1ccc(C[NH+]2[C@H]3CC[C@@H]2CC(O)(Cn2c(C)cc4ccncc42)C3)cc1OC
",2.50292,0.6401453229730001,5.350178031179928
"Cc1csc(SCc2ccc(C(=O)N3CCNC(=O)C3)cc2)n1
",2.31582,0.863660408056,2.3086229897570507
"CO[C@]1(C)C[C@@H](NC(=O)c2ccc(C=O)cc2)C1(C)C
",2.4325,0.858487926683,3.403288814746868
"O=C(Nc1ccc(F)cc1F)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
",4.2329,0.682477179285,2.500653304005283
"CC(=O)Nc1ccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
",1.4083,0.8883130689929999,2.4538273279563025
"CC(C)(CC(=O)[O-])c1c(F)cc(F)cc1F
",1.5215,0.798336398199,3.0299383440162484
"CC(C)c1ccc(N(CC(=O)NC2CCCCC2)S(C)(=O)=O)cc1
",3.0249,0.8463015177399998,2.084858678115893
"CC(C)N(C)S(=O)(=O)N[C@@H](C)c1nnc2ccccn12
",0.9649,0.904285248645,3.0571906611825903
"CCCCN(C)S(=O)(=O)[N-]c1cc(OC)ccc1Cl
",3.3305,0.761927520951,3.1960941923932955
"Cc1cc(NC(=O)Cn2ncc3cc(-c4ccccc4Cl)ccc32)n(C)n1
",4.0373199999999985,0.560651529696,2.3207807070927657
"Cc1nc(NC(=O)c2cccc(Cl)c2)sc1-c1nc(-c2ccc(F)cc2)no1
",5.21332,0.47674998292,2.2008596600472767
"Cc1csc2nc(COC(=O)CNC(=O)c3ccccc3)cc(=O)n12
",1.53762,0.7062721126639999,2.2667987984735003
"CC(C)(C)n1cc(NC(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)cn1
",3.9332,0.84442568244,2.9693314564172684
"[NH3+]CCCCNC(=S)[S-]
",-0.5701,0.345635367166,4.914470314917863
"COCCN1C(=O)CC[C@@H](C(=O)[O-])[C@H]1c1ccccc1C
",0.67102,0.813266766635,3.3643526256408265
"CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br
",5.1189,0.7587603232510001,1.8138518608859204
"Cc1[nH]c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2c1C
",4.8650400000000005,0.57475294402,2.1941405162546737
"O=C(N[C@H]1CCCC[C@@H]1OC1CCCC1)N[C@@H]1CCCC[C@@H]1CO
",3.1071,0.7120068713940001,3.6106435792245066
"Cc1cc(Br)ccc1NC(=O)C(=O)NCc1cc[nH+]c(N(C)C)c1
",1.89252,0.785704000475,3.1313698669270806
"CCOc1cccc([C@@H](C)NC(=O)c2ccc(C(=O)N(C)C)cc2)c1
",3.2781,0.8630501418459999,2.2244339057582074
"C[C@@H](SCc1ccnn1C)c1cn(-c2ccccc2)nn1
",2.9952,0.719002557406,3.232002933470066
"O=C(CCc1nnc(-c2ccccc2)o1)Nc1ccc2c(c1)OCO2
",3.0366,0.7613461302600001,2.0228161010415064
"CCC[C@H](C)C(=O)Nc1ccc(N2CCO[C@H](C)C2)cc1
",3.2864,0.889094818953,2.757252189548573
"C[C@H]1CC[C@@](C#N)([C@](C)(O)c2cc(F)c(Cl)cc2Cl)C1
",4.669980000000002,0.770115406207,4.199539063500112
"COc1ccc(C(=O)N2CCN(Cn3ccc(C(F)(F)F)n3)CC2)cc1OC
",2.3346,0.7748520443100001,2.2984714499881065
"CC(C)CC(=O)Nc1ccc(NC(=O)Cn2cnnn2)cc1
",1.2964,0.846533087995,2.0711660370875027
"Cc1c(C)n(Cc2ccncc2)c2ncn3nc(-c4ccc(Cl)cc4Cl)nc3c12
",5.11294,0.388572607778,2.602584291308066
"C[C@H](NC(=O)CSc1nnc2ccccn12)C1CC1
",1.7361,0.8514986915549999,2.719326373418236
"COCCn1cnn(CN2CCN(C(=O)c3ccccc3)CC2)c1=S
",1.47599,0.7368710770129999,2.3599185438689503
"O=C(Nc1cnoc1)[C@@H]1CC=CCC1
",1.9694,0.7325848438629999,3.239602793572097
"CCNC(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)CCCN3C)c(C)c1
",3.77902,0.7565401895649999,2.245623902987882
"C=CC[NH2+][C@@H]1CCOC2(CCC2)C1
",0.8375,0.653175432772,5.258155247356901
"CCN[C@@H]1c2cc(OC)ccc2CC[C@H]1[NH+](CC)CC
",1.5853,0.832906986909,4.172846323904377
"CC(C)CCNc1ncnc(N2CCC[C@H](C)C2)c1[N+](=O)[O-]
",3.0791,0.634197224566,2.8878864533267965
"Cc1ccc(C(=O)NCCNC(=O)Nc2ccc(F)c(F)c2F)cc1F
",3.10292,0.425197385736,2.091474559886196
"COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3ccncc3)nn1-c1ccccc1F)C2
",3.9248,0.415124113654,2.4604480089608725
"O=C([C@H]1CCCS1)N1CCCc2cc(F)cc(F)c21
",3.1396,0.778274139966,3.1869648349566964
"Cc1ccccc1O[C@@H](C)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1
",2.53422,0.282598618322,2.711206481009045
"COc1cccc(-c2nc3ccc(C(=O)N(C)CC[C@@H]4CCCCO4)cc3o2)c1
",4.5346,0.587393007952,2.7918613990339907
"COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc5ccccc5c4)n3C)oc12
",5.1209,0.351707132337,2.3145170773835306
"O=C1CC[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CN1
",-0.5203,0.813221553698,3.790391638382285
"Cc1nc2cc(OCc3nc(C(=O)N[C@H]4CCNC4=O)co3)ccc2s1
",1.7900200000000002,0.712244829182,3.127919637306096
"C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)c1ccc(F)cc1
",4.0589,0.7489866358570001,3.2614481630799226
"CC[C@H](C)[C@H]1CC[C@H]([NH2+]C)C1
",1.3944,0.642501110145,5.003200324289793
"C[C@@H]1C[C@H](NC(=O)C2CCN(C(=O)NC3CC3)CC2)CC(C)(C)C1
",2.9014,0.826001188055,3.103679716119341
"Cn1cc(CCOC(=O)/C=C/c2ccc(F)cc2[N+](=O)[O-])cn1
",2.2665,0.353369810184,2.470113330666141
"CCOc1cccc2c1OCC(C(=O)N(CC)[C@H]1CC([O-])=NC1=O)=C2
",0.7673,0.8004493305660001,3.8393850763267703
"COc1ccc([C@@H]2CC[NH+](C3CCSCC3)C2)cc1
",1.963,0.913119924893,4.336758043466029
"C[C@@H](C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)c1ccc2ccccc2c1
",4.4229,0.7128823130230001,2.4717453404496883
"CC[C@@H](C)C[C@H](C)NC(=O)N1CCC(c2nc(C)no2)CC1
",3.09172,0.8957913206360001,3.2106281966346635
"c1ccn2nc(-c3nnc(C[NH+]4CCSCC4)o3)cc2c1
",0.516,0.779249806787,4.057421642410191
"Cc1c(C(=O)NCCNC(=O)c2cccnc2)cnn1-c1ccncc1
",1.13052,0.657400561791,2.218359335617506
"COC(=O)[C@H]1Sc2nc([S-])sc2[C@H](c2ccco2)[C@H]1C(=O)OC
",2.2103,0.602727706864,4.578725482120244
"COC(=O)c1cncc(C(=O)N[C@H](C)c2cccc(F)c2F)c1
",2.6374,0.8765132171080001,2.59384504169539
"O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCCS1(=O)=O
",1.9131,0.7828420845980001,2.9224282345122963
"COc1ccc(CCNC(=O)CCn2ccc3c(Br)cccc32)cc1
",4.1614,0.621179114282,2.0232646977151028
"Cc1ccc(N2CCC(C(=O)N3CCc4cc(C)ccc43)CC2)[nH+]c1
",2.9232400000000003,0.838168880626,3.11006854386895
"Cc1cc(NC(=O)[C@H](C)Sc2ncc(-c3ccc(Cl)cc3)o2)no1
",4.41072,0.647083580225,2.8104091780767977
"C/[NH+]=C(/NCc1ncnn1C)N[C@@H](C)c1cccc(-n2cccn2)c1
",-0.4924,0.448219989417,3.693702384019078
"Cc1cccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3)n2)c1
",3.2899199999999995,0.332967854512,2.259417141285523
"COc1ccc([C@H]2CCN(C(=O)[C@@H]3COc4ccccc4O3)C2)cc1
",2.8511,0.856433024328,2.7980018459781557
"Cc1cc(F)cc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)c1
",3.05512,0.919145602599,2.4664121619172366
"CCCC[C@H](CC1CCCC1)[NH2+]C(C)C
",3.0973,0.65930852439,3.792827398514485
"Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1
",2.5152400000000004,0.6861295137710001,3.0467319734607488
"C#Cc1cccc(NC(=O)NCCCOC)c1
",1.8259,0.604853216892,2.0333396587636337
"Cc1c(C#N)ccc2ccccc12
",3.0199,0.584892492923,1.9185557583248356
"COCCOc1cc(C)ccc1NC(=O)c1ccc2cc[nH]c2c1
",3.75382,0.658964073836,2.0642314661973757
"CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1O
",2.6139,0.7760599909020001,2.8296934587485776
"COCCc1nsc(N2CCC(Nc3ccc(F)cc3)CC2)n1
",2.947,0.87072877611,2.402762964707474
"C[NH+](CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1ccc(C(C)(C)C)cc1
",2.1972,0.529486173565,3.5231520357003654
"C[C@H]([NH2+][C@@H](CO)c1ccc(Cl)c(F)c1)c1cccnc1Cl
",2.8855,0.821899794586,3.992936975773453
"CCc1nn(C)c2c1nc(CCl)n2[C@H]1CC[C@@H](C)[C@@H]1C
",3.6781,0.787650663831,4.028424874293092
"CN(C)C(=O)Cn1cc(Nc2ccc([N+](=O)[O-])c3cnccc23)cn1
",2.1713,0.56523351606,2.558603983429391
"CC[C@H](CO)NC(=O)Nc1ccccc1OC(F)(F)F
",2.4776,0.7798638493819999,2.5676573278492576
"Cc1cc(C)c(NC(=O)C2(C)CCCC2)c(C(=O)[O-])c1
",2.18574,0.920956516967,2.7791619492375896
"COC(=O)N1CC[C@@H](NC(=O)/C=C(/C)C(C)(C)C)C1
",1.9357,0.7830494981910001,3.1170175529054136
"O=C1COc2cc(NCc3ccccc3F)c(Cl)cc2N1
",3.4221,0.894575840974,2.221008235816784
"O=C(NCCCC(=O)N1CCCC1)c1cc2ccoc2cn1
",1.9602,0.861342153134,2.329806049494449
"C[C@H](Cc1ccsc1)NC(=O)c1cn(C2C[NH2+]C2)nn1
",-0.1813,0.828434876458,3.8739217003188933
"OC1=Nc2c(c(O)nn2C2CCCCC2)[C@H](c2cccnc2)SC1
",3.9131,0.834029061291,3.80505345732696
"CCOC(=O)Nc1cccc(NCc2c(Cl)nc3sccn23)c1C
",4.538119999999998,0.66651512854,2.541615835664228
"CC[C@@H](Nc1ccc(CC(N)=O)cc1)c1ccccc1
",3.2776,0.830201622034,2.219403481695412
"C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)S(=O)(=O)Cc1noc(C(C)(C)C)n1
",2.4599,0.806480155696,3.8174007346587153
"Cc1nc([C@H](NC(=O)c2ccc(-c3ccco3)[nH]c2=O)c2ccccc2)n[nH]1
",2.58082,0.494425513845,3.024278136949544
"COc1ccccc1CCC(=O)NNC(=O)c1ccncc1
",1.484,0.827653926474,1.8678442363076364
"COc1ccc(CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
",2.9282,0.752961739184,1.9138704962509772
"CN(C[C@@H]1CCC[NH2+]1)c1nccs1
",0.3051,0.775354087235,4.758852132669075
"O=C(/C=C/c1c(F)cccc1F)NNC(=O)COc1ccc(F)cc1
",2.3435,0.643243111703,2.134227280132686
"CCOC(=O)c1csc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2F)n1
",2.8788,0.808892514959,2.99685182636204
"Cc1cc(NC(=O)C(=O)N2C[C@H](c3ccc(F)cc3)C[C@H]2C)n(C)n1
",2.21072,0.8519603782430001,3.2740886925443347
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2ccc3[nH]ncc3c2)C1
",0.3209,0.6160410885459999,4.3742879305614055
"Cc1ccc(CNC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)S[C@@H](C)C3)cc1
",3.98612,0.450403620188,2.8062248675215926
"CCN(Cc1n[nH]c(=O)[nH]1)c1ccccc1C
",1.43292,0.846372252801,2.664663697225171
"COCCNC(=O)c1cccc2c1N[C@@H](c1ccc3ccccc3c1)[C@H]1CC=C[C@H]21
",5.0425,0.448300384296,3.360545209541943
"COC(=O)c1ccc(C(=O)N[C@H]2CCC[NH+](Cc3cccc(OC)c3)C2)cc1
",1.4591,0.74879329658,3.6217623588898866
"C[C@]1(CO)CCCN(C(=O)Nc2cncc3ccccc23)C1
",2.8611,0.889166232635,2.937573680853369
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccnn1C
",0.9495,0.873289961408,2.7074830172541926
"C[S@@](=O)c1ccc(CN(CC#N)C2CCCC2)cc1
",2.69218,0.773324215519,3.012557142649004
"CS[C@H](C)C[NH2+][C@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",1.6051,0.8760677782709999,4.2329196039055885
"CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nc2sc(C)c(C)c2c1=O
",4.63794,0.3849608889590001,2.4745430130499493
"CCCc1cc(=O)nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[nH]1
",4.4505,0.280860125908,2.7212827327430347
"CC(C)[C@@H](C[NH+](C)C)NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",-1.4744,0.592195580562,4.94662305004401
"CC(C)CCSCc1nc(-c2ccc(C#N)cn2)no1
",3.2825800000000003,0.746316737624,2.5785044593590487
"CCCc1c(N)noc1-c1ccc(C)c(OC)c1
",3.19332,0.886213039223,2.343218810607299
"O=C(CSc1ccc(F)cc1)NNC(=O)c1ccc(Br)cc1
",3.1415,0.621659647994,1.8381843993703784
"CCO/C=C/C(=O)C(F)(F)F
",1.668,0.476781894503,2.9657091275060203
"Cc1c(CC(=O)N2CCN(C)C(=O)C2)c2c(n1CC(C)C)CC(C)(C)CC2=O
",2.45072,0.796884632259,2.8795435446626634
"Cc1ccccc1Nc1nc(N)nc(C[NH+]2CCC(Cc3ccccc3)CC2)n1
",2.54342,0.602537238502,3.2210493559103663
"C#CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(F)cc(F)c21
",2.9563,0.548962547588,3.4216501805806274
"COc1ccc(C)cc1CN1CC[NH+](Cc2cc(-c3cccs3)on2)CC1
",2.62082,0.707351053924,3.3770897398321784
"Cc1nccc2c1=C[C@@H](C(=O)N[C@@H](C)c1ccccc1)C(=O)[NH+]=2
",-1.09548,0.7445778456219999,4.094326362348987
"O=C(C[C@H]1C=CCC1)NCCC(=O)N1CCCc2ccccc21
",2.8284,0.8442194171359999,2.7855328553742496
"Cn1c(C(=O)N(C/C=C/c2ccccc2)CCO)cc2ccccc21
",3.3262,0.737918652851,2.3317800823304875
"O=C(c1ccnn1C(F)F)N1CCN(c2nc3ccccc3s2)CC1
",2.8503,0.712873200869,2.4557993130997198
"Cc1cscc1-c1nnc([C@H](N)c2ccccc2)s1
",3.62312,0.7795190380850001,3.0841425039543666
"Cn1cc(-c2nc(C[NH+]3CCC[C@H]3CC(C)(C)C)cs2)cn1
",2.5271,0.938241869835,4.614738394739044
"Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1
",3.73052,0.542970464388,2.7317782537210427
"CC1(C)C[C@H]2C[C@](C)(CN2c2ncnc(NC(C)(C)C)c2[N+](=O)[O-])C1
",4.0002,0.633797631703,4.408481392759682
"COC(=O)[C@@H](Oc1ccc(C=O)cc1)c1ccccc1
",2.7922,0.615158846959,2.349243967525372
"C#CCN(CC1CC1)C(=O)c1cccc(OCC(F)F)n1
",2.2109,0.72613516971,2.9068677583632034
"C[C@@H]1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
",4.3485,0.613129163786,2.771470840722733
"O=C(CSCC(F)(F)F)N[C@H](C1CCCC1)C(F)(F)F
",3.5192,0.766477104323,3.3928493452658035
"Cc1ccc(OCC(=O)NN)c(C(C)C)c1
",1.48712,0.465099581109,1.9614246828617503
"CC(C)c1nc(N2CCC[C@@H](C)C2)sc1C=O
",3.3153,0.760007897693,3.23113659220345
"CCc1ccc(C(=O)CCC(=O)Nc2cc(C(C)C)n[nH]2)cc1
",3.6971,0.744177753684,2.406366936435372
"CCc1ccc([C@H](C)C(=O)NNc2ccc(-c3ccccc3)nn2)cc1
",3.9528,0.640604261919,2.614903021921481
"COC(=O)c1cc(F)cc(-c2ccc(C(=O)[O-])cc2C)c1
",1.95122,0.813777914992,2.397699490877514
"Cc1cscc1C(=O)N1CCC[C@@H]1C(N)=S
",1.94722,0.825186556777,3.180821825987969
"O=C(OCc1ccccc1)N1CCC[C@H]2c3ccccc3N[C@@H]2C1
",3.9969,0.8765411994850001,2.8769881274263436
"Nc1ncccc1O[C@@H]1CCO[C@]2(CCOC2)C1
",1.3807,0.8677255506939999,4.090236170354753
"O=C(NCCN1CCOCC1)c1cc(N2CCCC2=O)ccc1Cl
",1.5288,0.8817777379739999,2.1180749444582467
"CC(=O)NCC1(c2ccccc2)CCCC1
",2.6345,0.8254535607469999,2.032492622505524
"COc1cc(C(=O)N(C)CCOc2ccc(C)cc2)cc(Cl)c1OC
",3.81662,0.7269024234199999,1.9565054167786489
"COc1ccc(NC(=O)C=C(C)C)cc1S(=O)(=O)Nc1ccccc1Cl
",4.0541,0.6970883758140001,2.105359716982619
"O=C(CSc1nnc2ccccn12)c1cc2ccccc2o1
",3.4505,0.417617349007,2.272213771387941
"CC(C)[C@@H](CO)NC(=O)c1ccncc1
",0.8283,0.7822609726690001,2.4534553266838763
"CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2[C@H]3CCCC[C@@H]23)C1=O
",2.3111,0.8263146711839999,3.6531043949430906
"CCc1cccc(C)c1NC(=O)[C@H](CC)n1nc(C)c2sc3ccccc3c2c1=O
",5.3802400000000015,0.456959655271,2.9947254553059017
"CC(C)C[NH+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(F)cc2)C1
",1.8775,0.906093144265,4.310631358599533
"COc1cccc(CC(=O)Nc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)C(=O)CO3)c1
",4.4510000000000005,0.576067467434,2.203916424670183
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N[C@H]3CCC[C@@H](OCC(F)(F)F)C3)cnc21
",2.1147,0.736077613865,3.4242450749542943
"COc1ccc(NC(C)=O)cc1NC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",3.8962,0.724427797653,2.926015582130756
"CCO[C@@H]1C[C@@H](N(C)C(=O)CSc2nnnn2C)C12CCC2
",1.1083,0.739128246216,4.183407434010515
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1Cc2ccccc2C(=O)O1
",3.3118,0.7646802949600001,3.3119289784957253
"O=C([O-])COc1cc(-c2ccccc2)nc(NCc2ccc(Cl)c(Cl)c2)n1
",3.1912,0.642597922099,2.5145657220777817
"CCC(CC)[C@H](CNC(C)=O)[NH+](C)C
",0.0718,0.643573136263,4.288145195073035
"CC[NH+]1CCC([C@@H](C)[NH2+][C@H](CO)C(C)C)CC1
",-0.73,0.5918163890339999,5.9157067137935355
"Cc1ccc(Cl)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21
",3.33062,0.77527542906,1.9505287856203264
"Cc1ccc(CNC(=O)Cc2ccon2)c(N(C)C)c1
",1.90792,0.909201735482,2.4416001360507793
"C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)C2C[C@H](C)O[C@H](C)C2)C1
",3.9388,0.798210353361,3.747678042735802
"Cc1ncc([N+](=O)[O-])n1CCOC(=O)C1CCCCC1
",2.22322,0.470130635325,2.449974586600227
"CCC[NH+]1CC[C@@H](CNc2nccn(CC)c2=O)C1
",-0.0101,0.782543782999,4.612809142367128
"Cc1ccc(C)c(S(=O)(=O)[C@H](C)C(=O)N2CCC(C)CC2)c1
",2.72414,0.8550368333130001,2.676512738405986
"COc1ccc(NC(=O)CCC(=O)N2CCCC2)c([N+](=O)[O-])c1
",1.9445,0.640668414906,1.9368503498969112
"C[C@@H]1CC(C(=O)N(C)C2c3ccccc3-c3ccccc32)C[C@@H](C)O1
",4.4184,0.778161484305,3.294361055820985
"C[C@@H](NC(=O)[C@@H](C)[n+]1cccc([O-])c1)c1ccc(Cl)cc1
",2.1395,0.8831028289990001,3.675260848452498
"C[C@@H](O)C[C@@H]1CCC[NH+]1Cc1ccc(N2CCOCC2)cc1
",0.8414,0.859858352639,4.3327785374870125
"CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3ccccc3Cl)S2)cc1
",4.3808,0.751973814833,2.1594735547031867
"Cc1cccc(OCC(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)c1
",3.45802,0.793456045946,2.6521445402829857
"Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)N2CC[C@@]3(CCOC3)C2)cc1
",2.06664,0.827208599851,3.5402531825978176
"CC(=O)C[C@H]1CCCCN1C(=O)CC[C@@H]1CCCO1
",2.3058,0.768833249249,3.0486706808286637
"CC[C@H](Nc1ncc(Cl)cc1F)c1nc(C)cs1
",4.20222,0.878425176449,3.0719501892189647
"C[C@@H](NC(=O)N[C@H]1CC=CCC1)C(C)(C)C
",2.8289,0.6909806473000001,3.3796898906489035
"Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(C)c3)C2)s1
",3.71276,0.83819339787,2.578059483459942
"CN(C)C(=O)[C@@H]1CCCN(c2cncc(Cl)n2)C1
",1.4346,0.822653045637,2.902680958449736
"Cc1cccc(NC(=O)N2C[C@H](C)CC[C@@H]2C)c1C#N
",3.519,0.829733297226,3.083570120108174
"C[C@H]1C[NH+]=C(N2CCN(C(=O)[C@@H]3C[C@@H]3c3cc(F)ccc3F)CC2)S1
",0.7844,0.85471072612,4.229472762630746
"CCOc1ccccc1/C=C/C(=O)Oc1ccc(Br)cc1
",4.4666,0.435202649282,1.887154389662939
"O=C(COC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1
",3.397,0.344345356636,1.882482499683606
"Cc1ccc(CCNC(=O)N(C)C[C@H]2CC[NH+](Cc3ccccc3)C2)cc1
",2.28392,0.7764944176999999,3.7479731429291516
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1CCCOCC(F)(F)F
",-1.0014,0.6610594014060001,5.3072215678306325
"CC[C@@H](C(=O)N1CCN(C(=O)N2CCOCC2)CC1)n1cccn1
",0.4306,0.820157795751,2.9516489183876384
"Cc1c(Cl)cccc1NC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
",3.87492,0.658326110256,2.0180298474155194
"CC1(C)CCCC[C@@H]1NC(=O)c1ccc(I)cc1
",3.9898,0.7692141933169999,2.707746496911273
"COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O
",3.8248,0.579219584319,3.8516289665176817
"Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c2c1C
",1.07854,0.666982018684,4.383553860228015
"CN(C)C(=O)CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
",2.2227,0.881608515663,2.075977006056608
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](C)[C@@H]2CN(Cc3ccccc3)CCO2)C1
",0.6431,0.7960905247579999,3.989851015917763
"CC(C)(C)CC(=O)NCc1cccc(F)c1
",2.8781,0.831820381004,1.7849474020030731
"C=CCn1/c(=N/C(=O)C(C)C)sc2cccc(C)c21
",3.28052,0.7775335392199999,2.6184897719268854
"Cc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1Cl
",3.74902,0.6109637526839999,2.3353706338115363
"C=COCC[NH2+]CCc1ccccn1
",0.3476,0.512282962007,3.7624089158985177
"Cc1nnc(CCNC(=O)CC[C@@H]2CCC[NH+](C)C2)s1
",0.21012,0.808649459561,4.284620528647003
"CCCCCN/N=C/c1c(C)nn(-c2ccccc2)c1O
",3.00002,0.462226569943,2.472825928124477
"C[C@@H]1C[C@H]1[C@H](NC(=O)NCC1(O)CCSCC1)c1ccc(Cl)cc1
",3.5944,0.725204186047,3.6987011731536494
"O=C(c1ccc(=O)[nH]c1)N1CCC2(CCC(=O)N(C3CC3)C2)CC1
",1.3821,0.9002435915610001,3.0745204902939927
"O=C1[C@H](Nc2ncc(Br)cn2)CCCN1Cc1ccccc1
",2.8422,0.903551751064,2.6665016684907314
"C[C@H]1CN(CCOc2ccc(F)cc2Cl)C[C@H](C)O1
",2.9671,0.8415399171979999,2.7685489101465173
"Cc1ccc([C@H](C)NC(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1
",2.33642,0.902074821766,2.4854367183871773
"O=C([O-])c1ccc(OCc2cc(Cl)ccc2[N+](=O)[O-])cc1
",2.1907,0.625192733355,2.324192957302195
"C=CCN1C(=O)C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O
",1.8668,0.468524993401,2.3837666731059777
"O=C(C[C@@H]1CCCCO1)N1CCC[C@H]1CO
",0.9289,0.7915733857089999,2.950612353120708
"CC(C)CC[C@@](C)(O)CNC(=O)Cn1ccc(=O)n(C)c1=O
",-0.1496,0.755476196885,3.1066245713421896
"CCc1ccc(N2C(=O)C[NH+]([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",1.4073,0.85459321646,4.30082832963425
"Nc1cccc2oc(Sc3ccccc3Br)nc12
",4.3237,0.6844308798469999,2.5049148342759384
"C[C@@H]1CSCCN1C(=O)Cl
",1.7825,0.420566300952,3.494213463235898
"O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
",-0.0013,0.7851116359739999,2.744952482696686
"CN1/C(=C\C=C2\CCCC2=O)C(C)(C)c2ccccc21
",3.9773,0.692423359362,2.6081124986881417
"CC(C)(C)[C@H](O)CCNC(=O)CCc1ccc2c(c1)OCO2
",2.2612,0.8475554396789999,2.696005999354538
"O=C(c1ccccc1F)N1CCN(c2ccc(-n3cccn3)nn2)CC1
",1.7638,0.723910487348,2.2236576271154824
"O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)oc1NC[C@@H]1CCCO1
",4.6669,0.49307746776,2.8766812454526303
"OCC(CO)(Cc1ccsc1)c1cccc(Cl)c1
",2.8666,0.878547657093,2.73064076535843
"C[C@@H](Cn1cccn1)Nc1nc2ccccc2o1
",2.5249,0.762243866545,2.861786421439575
"Cc1noc(C)c1CCC(=O)NCC1(C(N)=O)CCOCC1
",0.62234,0.815575109667,2.6913906964049144
"COc1ccc(-c2nc(C[NH+]3CCCC[C@H]3CO)c(C)o2)cc1C
",1.89674,0.8838342538700001,4.170848885185569
"CC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1
",2.521,0.539982577752,3.8634098619634663
"C=C(Br)CON
",0.7853,0.602917928762,3.8341736252092367
"C[C@H](Cc1ccsc1)NC(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O
",4.0583,0.612827262678,3.063999082214064
"C=C(C)[C@H](CSc1cccc(Cl)c1)[NH2+]CC
",2.9601,0.605836479346,3.9528770707432153
"O=C(COCc1ccccc1Cl)N[C@@H]1CCSc2ccc(F)cc21
",4.349,0.819761762008,2.7368027645414847
"COc1ccc(C2=C/C(=C/c3ccc(OC)c(Br)c3)C(=O)O2)cc1
",4.4476,0.5498554468729999,2.3009228492388867
"Cc1cc(CNc2ccc(C(=O)NCC[C@@H]3COc4ccccc4O3)cn2)no1
",2.95002,0.629698680711,2.9331723363319853
"Cc1c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)cnn1C
",1.6397,0.937640567331,2.7609839383150905
"O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(SC(F)F)cc1
",3.3499,0.69492199037,2.177799231842947
"C#CCN(CC(=O)[O-])C(=O)CCOc1ccc(C)cc1
",-0.02438,0.674154884801,2.7544855856012287
"O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sccn12
",4.4166,0.35235956444300004,2.476492112934464
"CC[C@H]1CN(C(=O)c2ccc(-n3nc(C)nc3C)cc2)c2ccccc2O1
",3.70194,0.692890387944,2.8313658958942423
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ncc(Cl)c(Cl)c1Cl
",3.553,0.752535324698,2.2978221316041285
"CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1
",2.4444,0.808206099928,1.9228447442885253
"CC1=C(C)C[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2C1
",3.23082,0.570481025112,2.9679069033249554
"COc1ccc(OC)c(NC(=O)COc2c(C)cc(C)cc2C)c1
",3.64656,0.85562951669,1.8298020347592487
"C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)NCCOc1cccnc1
",3.3945,0.738866271759,3.1954047652293465
"COc1cc(Cl)c(C)cc1NC(=O)[C@H](NC(=O)c1cccs1)C(C)C
",4.1116199999999985,0.7619913583519999,2.513554759584689
"Cc1ccc([C@H](NC(=O)CC/N=C(\O)c2ncccc2O)C2CC2)cc1
",3.05782,0.520423109119,3.057700948159627
"COc1ccccc1O[C@@H](C)CNC(=O)CC(C)C
",2.6248,0.8215057702899999,2.338247872432042
"O=C(NCc1ccccn1)c1ccc(F)cc1-n1cnnn1
",1.1264,0.790053609384,2.237253164879064
"C[C@@H](Oc1ccc(F)c(F)c1)C(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1
",0.1516,0.7551571276989999,2.999888810584864
"COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
",1.454,0.534839664337,3.1116320613552984
"Cc1nc(N2CCOCC2)nc(N2CCOCC2)c1Br
",1.22072,0.8146860817880001,2.4435956362402447
"CCn1ccnc1C[NH2+]Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
",3.3089,0.71385612826,3.2112235005320056
"O=C(NCCNc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1Cl)c1cccnc1
",3.4296,0.5637726755610001,2.370428576795089
"C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1
",5.0887,0.34816983114699995,2.6967991520034413
"O=C(COc1ccccc1-c1ccccc1)O[C@@H]1CCS(=O)(=O)C1
",2.4627,0.777565113297,2.5702455739060337
"O=C(Nc1cnc2ccccc2c1)c1ccc(C[NH+]2CCCCC2)cc1
",3.0559,0.753824111116,3.016223895058067
"Cc1nc(NCCN(C)C(=O)OC(C)(C)C)c2cc[nH]c2n1
",2.5451200000000003,0.905010803003,2.665894895648295
"O=C(Nc1ccccc1)c1nnc(CNC(=O)C2CC2)s1
",1.8166,0.888158972877,2.022283620432169
"O=C(Nc1ccc(-n2cccn2)nc1)c1cc2ccccc2oc1=O
",2.6260000000000003,0.580653804234,2.2078929643115206
"Cc1nnc2n1CCC[C@H]2NC(=O)NCCC[NH+](C)C1CCCCC1
",0.95812,0.6794256895049999,4.298561435019253
"O=C1CCCC[C@H]1c1nc(-c2ncc[nH]2)no1
",1.6864,0.857931724048,3.2743598066060686
"C[C@@H]1C[C@@H](C)CN(C(=O)NCc2cccnc2Oc2cccc(F)c2)C1
",4.2005,0.856866615632,2.97007180888839
"Cc1cc(C)nc(SCc2c(C(=O)Nc3ccc(C(N)=O)cc3)nnn2-c2ccc(F)cc2)n1
",3.45674,0.301460087873,2.457663784730709
"COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CNc2ccccc2)cc1
",4.485,0.650820825204,2.4799600286396792
"Cc1ccncc1NC(=O)N(C)[C@@H](C)c1ccncc1
",3.00992,0.922447140898,2.710808426750358
"C[C@H]1CC([NH+]2CCC(N3CCCC3)CC2)C[C@H](C)C1
",1.9542,0.8062939829860001,4.5614092822272685
"CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\NC[C@H]1CCCO1
",2.9809,0.8073893918009999,3.0597071123675708
"C[C@H]1OCC[C@H]1C(=O)Nc1cc[nH+]cc1[O-]
",-0.0622,0.783955036067,5.08859944342171
"O=C([O-])[C@H]1CC[C@@H](CNc2ncccn2)O1
",-0.8140000000000001,0.7495780249690001,3.710624727702647
"C#CCNC(=O)c1cnn(-c2ccc(F)cc2)c1CC
",1.9368,0.8687623842309999,2.315456729457372
"C[C@H]1CN(C(=O)c2cn3c(n2)CC[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)C[C@H](C)O1
",4.9001,0.555931157705,3.855933341082992
"CN(C)c1ccc(NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1
",3.6836,0.7545567236149999,2.1485006433098146
"C#Cc1cc(F)c(NC(=O)[C@@H](C)n2cccc2)c(F)c1
",2.9473,0.849900904557,3.109620544632476
"CC[C@H]([NH2+]CC1(OC)CCOCC1)c1cccc(Cl)c1
",2.5501,0.874136464851,3.9527160323026984
"O=C1O[C@@](Nc2ccccn2)(c2ccccc2)c2ccccc21
",3.5652,0.73335737784,2.8478756493230564
"Cc1cccc2c(=O)n(CCCC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)cnc12
",4.72092,0.428599499436,2.8715253592210037
"COc1ccc([C@@H](C)NS(=O)(=O)c2cc(C)ccc2F)cc1OC
",3.19082,0.853433556081,2.389713153015885
"CC(C)C[C@@H](C(=O)Nc1cccc(C(=O)NC2CC2)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",2.8832,0.516583647719,3.377474067265803
"C[C@]1(c2ccc(F)cc2F)NC(=O)N(Cc2ccc(F)c(F)c2)C1=O
",3.2102,0.670901548711,2.6726104156932853
"C=CCN1C(=O)N[C@@H](c2csc(Br)c2)C(C(=O)OCC)=C1C
",3.6,0.606902549339,3.3076710434907297
"CC(C)[C@H]([NH2+]Cc1cccc(Br)c1)c1ccc2c(c1)OCCO2
",3.681,0.8394003580570001,3.505312074662422
"O=C(NC[C@H]1CSCCS1)Nc1ccc(N2CCCCC2)c(Cl)c1
",4.3004,0.7770661707369999,3.0395985122720135
"CN(CCS(C)(=O)=O)C(=O)Nc1ccccc1F
",1.334,0.910456665987,2.0741048490688385
"CN1C(=O)c2ccccc2N[C@@H]1c1cnc(C2CCC2)s1
",3.6069,0.897826627003,3.2129466913515285
"Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)n1C
",4.906619999999998,0.409653008929,2.207924430616176
"CCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1
",3.2155,0.478131226218,2.5830754506708957
"COc1cccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1
",3.1155,0.810369382596,2.570090102761508
"O=C1C[C@H]([NH+](CC2CC[NH2+]CC2)C2CC2)CCCN1
",-1.3242,0.6139843919,5.738307184325169
"O[C@H]1CCCC[C@@H]1[NH+]1CCC(c2ccc(F)cc2)CC1
",1.8915,0.853522538282,4.186619495560308
"NC(=O)[C@@H]1CCN(C(=O)/C=C/c2cccc(Cl)c2)C1
",1.6869999999999998,0.862242193328,2.5115528852711613
"FC(F)(F)c1ccn(Cc2ccccc2)n1
",2.9502,0.762183598228,1.9015300138098696
"Cc1ccc(NCc2cnc(Cl)s2)cc1
",3.71702,0.856936247918,2.0705238164783357
"C[C@H]1C[C@@H](OC(=O)CC2([NH3+])CCC2)CC(C)(C)C1
",2.2991,0.7869954344679999,4.183168894065293
"O=C1CC[NH+](Cc2cccn2-c2ccccn2)CCN1CCOc1ccccc1
",1.5685,0.671290543397,3.692035970973679
"CCCNC(=O)[C@H](C)[NH+]1CCC(NC(N)=O)CC1
",-1.3833,0.516897635662,4.267300914493691
"C[C@H](CC(=O)N1C[C@@H](C)OCC1(C)C)NC(=O)c1ccccc1
",2.2209,0.92834118715,3.1658593124757832
"CCCCc1ccc(Nc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2N)cc1
",3.2857,0.617936492679,3.0491140677032256
"CCOC(=O)c1cc(Cl)cc2n[nH]nc12
",1.788,0.79724264545,2.402885866056664
"CC(C)(C)[C@@H]1C(=O)N[C@@H](c2ccccc2)c2ccccc21
",4.0355,0.8082102642569999,3.0324081217519634
"CC(C)c1nc2cc(NC(=O)CN(C)S(=O)(=O)c3cccnc3)ccc2o1
",2.6054,0.6938050868719999,2.3935985772226385
"Cc1cc(CC(=O)Nc2ccc(-c3cn4c([nH+]3)CCCC4)cc2)no1
",2.7831200000000003,0.790598041719,3.249639645028065
"O=C1CN(C(=O)c2ccc(C3SCCS3)cc2)CCN1
",1.7372,0.910847753317,2.518238341810536
"C=CCCC(=O)N(CC)[C@H](c1cccnc1)c1ccc2c(c1)CCO2
",3.9206,0.6957545498000001,3.0992216147883083
"CC(C)c1ccc(NC(=O)CCCC(=O)[O-])cc1
",1.6687,0.8389625426170001,2.2079293977344587
"CCC[C@H]1[C@@H](C)CCCN1C(=O)c1n[nH]c(=O)c2ccccc12
",2.9639,0.938016346106,3.126923285425911
"C[C@@H]([C@@H](C)N(C)C(=O)c1ccc(-c2cscn2)cc1)S(C)(=O)=O
",2.7037,0.825904629051,3.3511803688387762
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)N[C@@H](C)Cc1cccs1
",3.7551,0.8262368711660001,3.424619373127591
"CC[C@@H]1CN(CCSc2ccccc2)[C@H](C2CC2)C[NH2+]1
",2.2149,0.8131468719930001,4.089149734287098
"COc1ccc2[nH+]c(N3CC[C@@]4(CCOC4)C3)c(C)cc2c1
",2.58772,0.8527259073669999,4.478777575948549
"CC(C)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)on1
",3.86228,0.902571752439,2.5769370048294373
"CC1(C)CC(=O)C2=C(C1)N[C@H]1N=NC(O)=C1[C@H]2C1[NH+]=c2ccccc2=[NH+]1
",-2.1492,0.492513914235,5.427779085395668
"CN(C)c1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)cc3n2)cc1
",4.4095,0.320203963899,2.3835535709764035
"C[C@@H](NC(=O)C[C@@H](O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
",2.5846,0.707989090529,2.602266599854417
"NC(=O)COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)nc([O-])c32)cc1
",2.1807,0.430909530999,3.258810577460392
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NCC(C)C)C2=O)cc1
",1.53422,0.816130079848,2.5237507843398426
"COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1
",2.6179,0.685768330295,2.925831755183866
"CC1(C)CN(C[C@@H](CS)c2ccccc2)CCO1
",2.8108,0.83508791401,3.027019854377338
"CCc1cccc(CC)c1NC(=O)N1CCC[C@@H](C)C1
",4.0752,0.852110348501,2.4603117234536533
"CCCC(=O)NC[C@@H]1CCC[NH+](Cc2c(OC)ccc3ccccc23)C1
",2.5596,0.799912658363,3.850475534460116
"CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
",3.3764,0.683937954258,1.7719759510021245
"O=C(NCCCNC(=O)c1ccnc2ncccc12)c1cccc(F)c1
",2.3188,0.66797808774,2.122601181771353
"Cc1ccn2c(C[NH+](C)Cc3cc(C)on3)cnc2c1
",1.15404,0.784039013257,4.103160566715655
"COc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccccc4C)c3C2=O)cc1
",3.84654,0.474641403341,2.34809557119973
"O=C([O-])c1cnn(Cc2ccccc2)c1-n1cccc1
",1.0856,0.7191109942300001,2.678626935974993
"CN(C)C(=O)c1ccc(N(C)C)c(NC(=O)c2ccccc2)c1
",2.7067,0.940022832008,1.822996915830977
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)C1(c2ccc(Cl)cc2)CC1
",3.6787,0.755932728889,2.8635765394491317
"C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cc1ccc(-c2ccccc2)cc1
",4.5192,0.5772672297689999,2.3889286762012656
"CCCNC(=O)C[S@@](=O)Cc1nc(-c2cccc(Cl)c2)oc1C
",3.07832,0.8188835576540001,2.9169010169701157
"Cc1nn(-c2ccc(F)cc2F)c(C)c1C[NH+](C)Cc1nnc(C)n1C
",1.41916,0.7555881823780001,3.8136831562660087
"CC(C)(C)c1ccc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)cc1
",4.159,0.791663161613,1.93409481582434
"COC(=O)CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O
",1.3287,0.628327806876,2.7484140211582244
"CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)[O-]
",-0.6963,0.63709916966,3.367731779184988
"CCCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2
",4.59882,0.537825486783,3.290643797549904
"CCc1ccsc1CNC(=O)Cc1c(C)nn(CC(C)C)c1C
",3.63874,0.818733372008,2.6041485641826245
"FC(F)(F)CN1CCCN(Cc2ncn(-c3ccccc3)n2)CC1
",2.3373,0.85785276479,2.421592670210755
"C/C(=N\NC(=O)[C@]1(C)CC1(Br)Br)c1ccc(Cl)cc1Cl
",4.7297,0.391990200932,3.1357366177900867
"C[C@@H]1OCCN(CN2Cc3ccc(F)cc3C2=O)[C@H]1C
",1.8482,0.832883469093,3.5561806645637173
"C[C@H]1CN(C)c2ccccc2C[NH+]1CCN1C(=O)CNC1=O
",-0.5384,0.767468637779,4.35049794808892
"Cc1cccc(NC(=O)[C@@H](SC2=NCCS2)C(C)C)c1
",3.79412,0.8919506521100001,3.0285331520250818
"Cc1cc(NC(=O)c2ccc(C[NH+]3CCNC(=O)C3)cc2)ccc1Cl
",1.41542,0.781669469572,3.531522671126337
"CNC(=O)C1CC[NH+](CC(=O)Nc2cc(C)c(Cl)cc2OC)CC1
",0.63642,0.7395144416889999,3.404407629164844
"Cc1cc(CN(C)C(=O)N[C@@H](C)Cc2ccc3ccccc3c2)no1
",3.90882,0.742363128405,2.6890310134882007
"Cn1ccc(NC(=O)C(=O)N2CCc3ccccc3C2)n1
",0.9435,0.804271946621,2.302315158893709
"O=C(NCCc1nc2ccccc2n1C/C=C/c1ccccc1)c1ccccn1
",4.1172,0.5032648031,2.2030853150811516
"CON(C)Cn1nnn(C(C)(C)C)c1=S
",1.01479,0.581871917267,3.617327201644153
"CCC([NH3+])(CC)CN1CCC[C@H](C(F)(F)F)C1
",2.0614,0.820249463469,3.884680421990684
"C/C=C(/C)C(=O)N(Cc1cccc(C)c1)C1CC1
",3.45222,0.7258873470739999,2.337956085332575
"Cc1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1
",4.2091400000000005,0.8259282395280001,1.4691028106073
"O=C1N/C(=N\N=C\c2ccccc2OCc2ccccc2)S[C@H]1Cc1ccccc1
",4.4298,0.4389559182410001,3.0203454701225465
"CCN(CCNC(=O)N(C)C(C)C)C(=O)OC(C)(C)C
",2.2932,0.845097906885,2.4397384198258263
"CCC(O)(CC)CNC(=O)NCc1sc(C)nc1C
",2.11024,0.7521128813879999,2.705435368863885
"COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)[nH]n2)c(OC)c1
",3.1561,0.345102662293,2.3792355711997306
"CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)CCCCl)c1
",3.9163,0.74812418618,1.8157454736732763
"CC(C)(CNC1=[NH+]CCCN1)c1cccc(Br)c1
",0.7462,0.783562383303,3.670284204272458
"CC[C@H](C[NH3+])NC(=O)N1CCCC1
",-0.1877,0.651011316295,3.3776966670820308
"CN(C)c1ncc(CN2CCC[C@H]2COc2ccccc2)s1
",3.2525,0.8043006348989999,2.7779978223368857
"COc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](C)SC)CCCO2
",2.2238,0.901557310895,4.122875809033793
"CCCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2)C1
",3.1204,0.838032580272,2.4135543823547323
"CCC(C)(C)NC(=O)[C@H](C)S(=O)(=O)c1ccccc1C
",2.46202,0.907230330762,2.7174869136480755
"O=S(=O)(CC1CCC1)NCc1nc(C(F)(F)F)cs1
",2.3814,0.908098281455,2.701634463886508
"COc1ccc(-c2nc(NC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)sc2C)cc1
",4.269819999999998,0.597545192706,2.7487504808154632
"O=C(Nc1ccc(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)cc1)c1ccccc1
",5.6468,0.351271052054,2.6577673611875934
"C[C@@H](c1ccccc1F)[NH+]1CCN([C@@H]2CCN(c3cnn(C)c3)C2=O)CC1
",0.6262,0.872064735497,4.321555990850462
"COc1ccc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc1OC
",3.4816,0.497061285624,2.268875643309814
"O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cc(Br)ccc1F
",3.2812,0.776962527054,1.9683034333606475
"Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)[O-])c(C)c3cc2c1C
",3.83628,0.378298604468,3.355842614477917
"C[NH2+][C@H](c1cccc(C)c1)[C@H]1CCOC2(CCSCC2)C1
",2.92172,0.920879214227,4.802492640509397
"COc1ccccc1[C@H](CNC(=O)Cc1c[nH]c2ccccc12)[NH+]1CCCC1
",2.2552,0.59197626688,3.635823748790276
"CC[C@@H](C)N(CC)C(=O)c1cc(Cl)ccc1O
",3.3062,0.881094257598,2.509080421990685
"C[NH2+][C@H](C)CCc1nc([C@]2(C)CCCO2)no1
",0.6095,0.833955589053,4.693682549913935
"Cc1cc([C@H]2OCCC[C@@H]2C[NH2+]C(C)C)ccc1F
",2.57362,0.888225544639,3.966019156880914
"Cc1ccc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)cc1
",2.54922,0.725312623302,2.082330682064743
"CCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C1CCCCC1
",2.8523,0.792850162233,2.626806138973672
"C[C@@H]1CN(c2ccc(NC(=O)COCCc3ccccc3)cc2)CCO1
",3.1095,0.7665365046279999,2.439575272933625
"CC(=O)Nc1ccc(C2=NN=C(NCc3ccc(F)cc3)SC2)cc1
",3.3808,0.865427957919,2.3170493130997194
"CCc1ncc(C[NH+](C)CC(=O)Nc2ccc(S(C)(=O)=O)cc2)s1
",0.7624,0.7688526448280001,3.65918272805623
"CCOC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1
",3.4362,0.8697380113809999,1.5486156648790637
"O=C(Nc1cccnc1Cl)C(=O)N[C@H]1CC[NH+](C2CCCC2)C1
",0.3895,0.563541470185,4.273597873914346
"CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(F)c(F)c2)n2nnnc2N1
",2.5819,0.837403858223,3.2797581532498468
"CCCNc1ncnc(N[C@H](C)c2ccccc2)c1N
",3.0538,0.743841186004,2.5310075302784085
"CCCn1ncnc1CNn1c(C)ccc1C
",1.85014,0.862667811334,2.87526946645594
"O=C1CC/C(=C(\[O-])c2ccccc2)C(=O)/C1=C\NCCO
",0.1558,0.365145986911,3.1899620037437733
"Cc1nn(C)c(C(=O)N2CCn3nc(CCC(=O)NC(C)C)cc3C2)c1Cl
",1.69162,0.8453463435699999,2.814937812149872
"O=C(Cc1cccc(O)c1)N1CCO[C@H](c2ccc(Cl)cc2)C1
",3.1882,0.925604672378,2.5125449417952908
"CC[C@H](C)NC(=O)C(=O)NC[C@H]1CCCO1
",0.1963,0.6921783138070001,2.8532632196454863
"Cc1nn(C)c2c(=O)n(CC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc12
",0.20632,0.679422599214,3.3412440437561037
"CCn1c([C@@H](C)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)nc2ccccc21
",3.92292,0.528278136349,3.2048400068344773
"O=C(NCCC1CCCC1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
",0.7185,0.811575608006,3.172975593118218
"CC(C)Oc1cccc(CN2CCOC[C@H]2C2CC2)c1
",3.0846,0.813948525951,2.7055808096306344
"CC(=O)Nc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2=O)cc1
",3.1545,0.456749511775,2.7223054482618103
"O=C(Nc1ccccc1C(=O)[O-])c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
",2.0986,0.664181814171,2.219946973914661
"C[C@H](CNC(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O)N1CCOCC1
",1.1546,0.803647298085,3.1715611319311385
"Cc1ccc(NC(=O)[C@@H](C)[NH2+][C@@H](C)c2ccc3c(c2)OCO3)cc1F
",2.51442,0.873965242253,3.576563083370901
"C[C@@H]1CCCC[NH+]1C[C@@H]1CCCN(Cc2noc(Cc3ccccc3)n2)C1
",2.3297,0.8500350035870001,4.171785565215202
"C[C@H]1CCCC[NH+]1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
",2.0356,0.7602967311419999,3.8702418428236767
"COc1ccc(-c2noc(CNc3cc(C)ccc3C)n2)c(OC)c1
",3.98274,0.706788759533,2.0958846056240965
"CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c2ccccc21
",1.1013,0.583119896659,3.3187744086745314
"Cc1cccc(C)c1N1CC[C@H](CO)C1
",2.12204,0.802176680095,2.466191134778221
"CC(C)[NH+](Cc1ccccc1)Cc1noc(C2CC2)n1
",1.9405,0.8787009336049999,3.7480382995091777
"O=C(NNC(=O)c1ccccc1I)c1cccc(F)c1
",2.5051,0.617043398104,1.8254759602266013
"CC[NH2+][C@@H](CCC(F)(F)F)[C@@H]1C[NH+]2CCN1CC2
",-1.1365,0.681163521822,6.584678592907904
"CS(=O)(=O)NCCn1ncc2c(N3CCCCC3)ncnc21
",0.3658,0.87273287111,2.438918961582361
"CC(C)/C=C1/CCCC/C1=N/NC(N)=O
",2.1671,0.6744954587540001,3.0079623870966
"COc1ccc2c(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)cc(=O)oc2c1
",2.8147,0.368578864303,2.4357489931443155
"C[C@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc(N(C)C)cc1
",2.764,0.8544123106839999,3.653689230682581
"C#CCN(C(=O)[C@H]1CC(=O)N(C2CCC(C)CC2)C1)[C@@H]1CCS(=O)(=O)C1
",1.0625,0.6930402565270001,3.59664545753704
"CC[C@H](C)N(Cc1ccsc1)C(=O)c1ccnn1CC
",3.4054,0.801394936761,3.0034691410360708
"CC1(C)CCN(C(=O)[C@H](c2ccccc2)N2CCSCC2)C1
",3.035,0.8461891990029999,2.945041812721501
"COc1ccccc1[C@@H](NC(=O)N(C)Cc1cccnc1)c1ccccn1
",3.4162,0.7147709151970001,2.7007100978461374
"C[C@H](C1CC1)N(C(=O)c1cc([N-]S(C)(=O)=O)ccc1O)C1CC1
",2.7601,0.859390450676,3.9027122007658277
"C=CCOc1cccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1
",1.3371,0.781760594411,3.849957405106052
"CCOC(=O)/C=C/c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)cc1
",4.907,0.404403279341,2.5938147755872727
"NC(=O)c1cccc(CCNC(=O)Cc2cnn(-c3ccccc3)c2)c1
",1.8726,0.6872647729279999,2.0370393356175067
"CCC(=O)Nc1nc2ccc([C@H](C)CC)cc2s1
",4.1583,0.8638313946349999,2.522936343065119
"COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1OCc1ccccc1
",5.1283,0.425066092413,1.9908412957077812
"Cc1cncc(C(=O)Nc2c(/C(N)=N/O)cnn2C)c1
",0.47032,0.331904912991,2.6397790121746536
"COc1ccc2c(C)cc3nnc(SCC(=O)NC4CCCCC4)n3c2c1
",3.74052,0.65928809,2.3338555476368366
"CC[NH2+][C@@H](CCC(F)(F)F)[C@H]1CCOC2(CCC2)C1
",2.6301,0.8201813670710001,5.023395349381159
"CCC[NH2+][C@@H](C(C)(C)C)C(C)(C)N1CCOCC1
",1.4853,0.8161736538959999,4.190308881526658
"C[C@H]1CN(C)CCN1C(=O)/C=C/c1ccccc1F
",2.0014,0.7650105969519999,2.6902048446325537
"Cc1cc(C(C)(C)C)cc(S(=O)(=O)Oc2ccccc2N)c1C
",3.95084,0.658579893502,2.373163228207126
"Cc1c(C(=O)NCc2cccnc2-n2cccn2)oc2ccccc12
",3.25192,0.612389176234,2.28889296431152
"Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C
",4.66496,0.631249504208,1.8372081363786383
"CCCN(CC(=O)OC)C(=O)c1cc(Cl)cc(Cl)c1
",3.0186,0.7771443370899999,2.060476092845784
"Cn1nccc1C[NH2+][C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
",0.9293,0.8805742103409999,4.2098369757734515
"CCc1ccc(CC2=CC(=O)CCC2)nc1
",2.8659,0.7697897547,2.5378682077898045
"O=[N+]([O-])c1cnn(CCN(CC2CC2)c2ccccc2)c1
",2.7079,0.576962250805,2.366044389662939
"CC(=O)Nc1ccc(C(=O)/N=c2/sccn2C)cc1
",1.7861,0.914293260623,2.19680395078141
"O=C(CSCc1nc2cccnc2n1C1CCCCC1)Nc1ccc(F)cc1
",4.9475,0.611239165299,2.318585781060412
"COc1ncccc1CN1CCCc2ccc(N)cc21
",2.6252,0.8675134322849999,2.2627266707230027
"CC(C)COc1ccc(C(C)(C)CNC(=O)c2n[nH]c(=O)[nH]2)cc1
",1.8404,0.724883926783,2.664227908885124
"COC[C@@H](C)NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
",1.9341,0.661249150479,2.6210853140477592
"CC(C)(C)c1cc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)[nH]n1
",2.4002,0.759748961223,2.4854645845929326
"CC(C)Oc1cccc(C(=O)Oc2ccc3nccnc3c2)n1
",3.0312,0.538537088396,2.3523915212255826
"C[C@H]1CN(C(=O)[C@@H](C)n2cccn2)c2ccccc2S1
",2.9715,0.843719713954,3.3033557513190672
"COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O
",0.943,0.658515981262,3.1090826175512003
"CCc1ccc(C[NH+](CC(=O)N2CCCC2)C[C@H]2CCCO2)cc1
",1.4353,0.828566255197,3.825923332502958
"Cc1cc(NC(=O)NCCc2ccc(OC(C)C)cc2)no1
",3.13442,0.847764197113,2.0244977988741013
"CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc(C[NH+](C)C)cc2)cc1
",2.568,0.713972757167,2.5463179510021217
"CC(=O)Nc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)cc1
",3.19068,0.662106973493,1.8553589445714667
"O=C1c2ccccc2N[C@H](c2cccnc2)N1c1ccccc1F
",3.9918,0.7493119698270001,2.641258512272014
"Cc1ccc2c(c1)[C@H]([NH2+][C@H](C)c1ccc(NC(=O)NC3CC3)cc1)CO2
",3.03702,0.765575248722,3.6571441581607385
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(OC(F)(F)F)cc1
",1.4955,0.894245791482,3.7657575326955848
"COc1ccccc1S(=O)(=O)N1CCCC[C@@H]1C
",2.2583,0.8471324577830001,2.3003954199881966
"CCn1cc(C[NH2+]Cc2ccc(C)cc2)c(C)n1
",1.78344,0.860741233533,3.171103208797345
"Cc1nc(NC(=O)Cc2ccccc2[N+](=O)[O-])sc1Cc1ccccc1Cl
",4.78512,0.454251349642,2.2545605772226374
"COc1ccc(-c2nnc(-c3ccccc3N)o2)cc1OC
",3.003,0.737462441669,1.9624068736702756
"CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc([N+](=O)[O-])ccc21
",2.7755,0.486473542369,2.45832824874031
"Cc1cc([C@H]2CCC[NH+]2CC(C)C)no1
",1.35882,0.823314645361,5.024691119844329
"CC[C@@H]1CSC[C@H](c2ccoc2)[NH2+]1
",1.4095,0.786498272725,5.180273228203664
"O=C(CS(=O)(=O)c1ccc(Br)s1)Nc1nccs1
",2.3795,0.90091358338,2.5550123490688392
"CC[C@@H]1CCC[NH+]([C@@H]2CC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)CC1
",-1.1516,0.7086625295710001,6.159838333085171
"Cn1cc[nH+]c1-c1cccc(NC(=O)COc2ccccc2C(C)(C)C)c1
",3.8212,0.7250000761509999,2.941244180461503
"Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1C1CC1
",4.380319999999998,0.698911314611,2.5396955126188043
"COCCCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)N[C@@H]1CCCC[C@H]1C
",3.694,0.665027809496,3.748500055231324
"COC(=O)c1cc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc([N+](=O)[O-])c1
",2.8785,0.396101026058,2.211877846512712
"Cc1cc(Br)ccc1NC(=O)Cc1ccc(F)cc1
",4.07782,0.872822793797,1.5911705690687832
"CCN1CC(=O)Nc2cccc(Cl)c21
",2.1184,0.7732733069859999,2.4567054377631443
"COCCNC(=O)[C@@H](C)Sc1nnnn1C(C)(C)C
",0.6713,0.622481160393,2.8712669465705734
"CC(=O)N[C@@H](C(=O)Nc1nc(-c2cccc(F)c2)cs1)C(C)C
",3.0484,0.8719942582539999,2.476719766970117
"COC[C@H](O)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",0.5971,0.790594616494,3.7228077221810953
"CCC[NH+](CC(=O)NC)Cc1nnnn1-c1ccccc1
",-0.7968,0.7320124777789999,3.8373366913515294
"CC[C@@H](CO)NC(=O)N[C@H](C)c1cc2cccc(OC)c2o1
",2.5725,0.7638884779790001,3.045429962082329
"CSC(=S)n1c2ccccc2c2ccccc21
",4.2905,0.530766167927,2.2388464876490346
"CNC(=O)c1cc(NC(=O)N[C@@H]2CCc3ccccc32)ccc1F
",2.9943,0.802620982928,2.4677616667645808
"CSC[C@@H](C)N(C)C(=O)c1ccncc1Cl
",2.5585,0.830586268778,3.047403961294524
"C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1cccc(C(N)=O)c1
",2.7811,0.617972307349,2.4472693590722727
"O=C(NCc1ccc2nonc2c1)[C@@H]1CCC(=O)N(Cc2ccccn2)C1
",1.6728,0.744074297283,2.8881552255519285
"CCCOc1ccccc1O[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1
",0.1373,0.82303163194,3.863303192036245
"Cc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",3.55342,0.772078990804,3.5012944683729383
"C[C@@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCC2(C1)OCCO2
",-0.0085,0.858569111338,4.643571469831096
"CC(C)NC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H](C1)O2
",0.8783,0.8883120827940001,3.854495796393952
"Cc1ccncc1NC(=O)N(C)CC1CCC(C)CC1
",3.68002,0.8893398187799999,2.2625668942925365
"C[C@H](OC(=O)CCC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc2c(c1)OCO2
",-0.3696,0.6914308361049999,3.5655704446418497
"C[C@H]1CCC[NH+](CCCCl)C1
",0.9301,0.619906098507,5.456476912311055
"CCn1nnc2cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4s3)ccc21
",4.4283,0.496007303576,2.781142885750878
"COc1ccc(OC)c(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c1
",2.5145,0.8292637437129999,2.563072707906729
"Cc1ccnc(N(C)OCc2ccccc2)c1[N+](=O)[O-]
",2.86622,0.61389499454,2.5448232129738546
"N#Cc1cccc(/C=C/C(=O)NCC(=O)[O-])c1
",-0.56242,0.728615448406,2.7026521792218983
"Cc1noc(CCCC(=O)NCc2csc(C3CC3)n2)n1
",2.35102,0.849762155792,2.4967220819706317
"CC(C)[C@@H](CO)[NH2+][C@@H](C)c1ccc(OC(F)(F)F)cc1
",2.2265,0.846509025138,3.9471876052645265
"Cc1ccccc1CNC(=O)c1cnn2cc(Br)cnc12
",2.73022,0.7901686805310001,2.2145097742783233
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2cccnc2)cs1
",3.0568,0.8753159279289999,2.594392518266021
"CC[C@@H](C)C1(C[NH2+]C(C)C)CC1
",1.7845,0.652239628995,4.678788056644813
"O=C(NCc1ccc(=O)[nH]c1)c1ccc(F)c(Br)c1
",2.2065,0.911394023183,2.0941673760354025
"C[C@](CC(=O)Nc1sc2c(c1C#N)CCC2)(C(=O)[O-])c1ccccc1
",2.14488,0.894266205729,3.192332548854244
"Cc1cccn2cc(CSc3nnnn3C)nc12
",1.45852,0.673812079057,2.5378740058735723
"Cc1cccc(C[NH+]2CCC(OCC(=O)[O-])CC2)n1
",-1.29618,0.758258282233,4.220323302498876
"CON(C)C(=O)CN1CCCC[C@@H]1c1[nH]cc[nH+]1
",0.3756,0.806256029132,4.24076827066693
"C[C@H](NC(=O)NC[C@@H]1C[NH+](C)CCN1C)c1ccc(C(C)(C)C)cc1
",1.173,0.7753996498219999,4.117589730956537
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
",2.3998,0.864024908406,3.629590205629832
"C[C@H]1CCC[C@@H]([NH+]2CCC(NC[C@@H]3CCCS3(=O)=O)CC2)C1
",0.7792,0.814555590456,5.209303125399099
"O=C1Nc2cc(S(=O)(=O)NC3CCCCC3)ccc2S[C@@H]1C(=O)N1CCOCC1
",1.5692,0.696591772087,3.0598725336824746
"NC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
",2.6071,0.679532124497,2.1746929770123242
"CC[C@H](CSC)N(C)C(=O)Nc1cccc(Cl)c1-n1cccn1
",4.131,0.817444063027,3.1985793823547306
"N#Cc1cccc(OCc2ccc(SC(F)F)cc2)c1
",4.451980000000002,0.729911997967,2.054903649642449
"CCN(CC)C(=O)C1CCN(c2cccc(Cl)c2)CC1
",3.4248,0.831864961213,1.9250619492375907
"COc1ccc(F)cc1NC(=O)[C@H](c1ccccc1)N1CCCCC1=O
",3.5266,0.8709428271520001,2.4936022069526658
"CCCc1nnsc1C(=O)N1CCC(Cn2cnc3cc(C)c(C)cc32)CC1
",4.00954,0.629311927133,2.672222544662663
"CNC(=O)C(=O)NC[C@@](O)(CCOC)c1cccs1
",-0.1656,0.65424635009,3.34268515053855
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2[nH]1
",2.5526,0.56831164464,2.1517252961419526
"COc1ncnc(N2[C@@H](C)CCC[C@H]2C[NH3+])c1[N+](=O)[O-]
",0.3827,0.645256186317,4.090829980248033
"O=C(C[NH+]1CCC(O)(c2ccccn2)CC1)N=c1[nH]c2ccccc2[nH]1
",-0.1152,0.545532952941,3.9194562101114334
"Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)cc2)cc1
",4.40426,0.526487704514,2.596610479131849
"c1ccc2c(c1)CCSC[C@@H]2NCc1nncn1C1CC1
",2.7332,0.937860191201,3.1784131925922234
"Cc1ccc(C2=NO[C@H]([C@H]3C=C(c4ccc(C(C)C)cc4)N=N3)N2)cc1
",4.60142,0.8404039091600001,3.8819653806139622
"CC(C)c1ccc(OCc2nc(-c3ccc(C#N)cn3)no2)cc1
",3.70568,0.692341188703,2.244935814023464
"C[C@H]1CCC[C@H](C)C1NC(=O)NC1CCN(C(=O)c2ccoc2)CC1
",3.0081,0.8732027276119999,3.2881614891904327
"C[C@@H](CNC(=O)c1c(Cl)ccc(Cl)c1Cl)N1CCOC[C@@H]1C
",3.4858,0.8121960697380001,3.2124620175678285
"CC(C)Cc1ccc([C@@H](C#N)Nc2ccccc2)cc1
",4.56188,0.820983098743,2.401740323800676
"C[NH2+][C@@H](CN(C)C[C@@H]1CCC[NH+]1C)C(N)=O
",-3.3576,0.456783204156,6.13129307872551
"CC[NH2+]C[C@H](Cc1cnn(CC)c1)c1ccccc1C
",2.12102,0.8260871690610001,3.643609149711605
"C[C@@H]1C[C@@H]([NH+]2CCC[C@@H]2Cn2cccn2)C(=O)O1
",-0.3656,0.772181073278,5.2523176805163425
"Cc1cc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)[nH]n1
",1.91602,0.673293530895,2.6626292834633443
"NC(=O)[C@@H]1CCC[NH+](Cc2ccc(NC(=O)c3ccnc(F)c3)cc2)C1
",0.7532,0.7017896873939999,3.925271185187766
"CC(C)[NH2+][C@]1(C(N)=O)CCCS[C@@H]1C
",0.0978,0.723023303028,5.045511678505642
"CC[NH+]1CCN(CCC(=O)N[C@H]2CCCc3ccc(F)cc32)CC1
",0.9298,0.85301757234,3.789473667551517
"COc1ccc2c(c1)CCN(C(=O)[C@@H]1CCCN(C(=O)NCc3cccs3)C1)C2
",3.2632,0.823157375872,2.7650971133197046
"CCCCN(CC(N)=O)C(=O)C1CCN(C(=O)c2ccoc2)CC1
",1.2458,0.820206409721,2.3858518625434044
"C[C@@H]1Cc2cc(-c3cc(COC(=O)CSc4ncccn4)no3)ccc2O1
",3.2905,0.357774108746,3.044790279105968
"N#CCc1ccc(C(=O)Oc2ccc(C#N)cc2F)cc1
",2.98266,0.633167736514,2.1064464887502936
"CCOc1cc(C)ccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
",4.95982,0.608179839575,1.887655032767093
"C[NH2+]C[C@H](C)C(=O)NCc1ccnn1C
",-1.1344,0.681240039064,3.9486508238696167
"CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)C1CCC(O)CC1
",2.0209,0.901032616441,3.3332006951403192
"COC(=O)c1[nH]c(C)cc1NC(=O)c1cnn(-c2ccccn2)c1C
",2.2511400000000004,0.7115318432009999,2.5027011262865333
"COc1ccc(Cl)cc1CN(C)C(=O)Cc1c(F)cccc1Cl
",4.3422,0.7642254817190001,2.013043069677129
"COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3C)c(C)nc2c1
",4.7659400000000005,0.714094702096,1.9000915869980552
"COc1ccccc1NC(=O)/C(C#N)=C/c1sccc1C
",3.6108,0.674922344005,2.24250255133178
"CCC[NH+]1CC[C@@H](CNC(=O)CSc2nnnn2C)C1
",-1.2668,0.648416050613,4.465264253343359
"C[C@H](NC(=O)[C@H](C)CC(=O)c1ccccc1F)c1ccc(F)c(Cl)c1
",4.7045,0.7203603496879999,2.835188810584864
"Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)nn12
",4.955019999999998,0.346204063033,2.327144891551965
"C=CCSc1ccccc1NC(=O)CN1CCC([NH3+])CC1
",1.6095,0.625344297272,2.8391466973552473
"O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",3.2381,0.410090277683,2.3563606691241676
"C[C@H](Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N(C)C)cc1
",3.8451,0.852456889064,2.189935885861475
"CCc1ccc(C[C@@H]2CCCC[C@H]2[NH2+]C)nc1
",1.9385,0.850780490506,3.9804394965387377
"CCc1nn(C)c2c1nc(N)n2[C@H](c1cccs1)C(C)C
",3.2213,0.7922625690189999,3.5172501396273894
"CCCn1cncc1[C@H](O)CC[NH3+]
",-0.0415,0.693906277128,4.023873590158954
"CC(C)CC[C@](C)(O)CNC(=O)c1ccc(F)cc1F
",2.8818,0.837403869803,2.6719480390248727
"O=C(COC[C@H]1CCCO1)N1CCC(c2cc3cccnc3c(=O)[nH]2)CC1
",1.8247,0.872634656225,3.0867563940037286
"C[NH+]1CCN(C[C@H](O)CO[C@H]2CCCc3ccccc32)CC1
",0.2718,0.839516220736,4.142441969490903
"O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H]2CCCO2)CC1
",1.7514,0.832858571867,2.617403494528288
"N#C/C(=C\c1cc(Br)c(I)o1)c1ccc(F)cc1
",4.84998,0.494424017541,2.8512757336842216
"C[C@H](O)c1ccn(Cc2ccc(Cl)cc2Cl)c1
",3.8965,0.8691639615410001,2.8559676887664622
"C[NH+](C)CCN(C(=O)Cc1ccc(Cl)cc1)c1nc2c(S(C)(=O)=O)cccc2s1
",2.0734,0.597940702912,3.097053383059687
"COc1ccc2cc(/C(C)=N/Nc3ccccn3)ccc2c1
",4.0795,0.5601611754020001,2.0496334533406024
"CCC[C@@H]1C[C@@H]1NC(=O)NC(C)(C)c1nc(C)cs1
",3.17442,0.858215100531,3.642359734083103
"Brc1cc2c(cc1/C=N\Nc1ccccn1)OCO2
",3.0188,0.6900914977339999,2.3827643281399027
"COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
",2.08382,0.553061249083,4.225765088916462
"CCCn1cc(NC(=O)Nc2cc(C(=O)NC)ccc2Cl)cn1
",2.9501,0.777250258996,2.1164198210507568
"COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
",3.5410000000000004,0.309091505668,2.9122323374582706
"CN1C[C@@H](C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)CC1=O
",3.1877,0.8537053662620001,2.672615845557539
"C[C@@H](c1ccccn1)[C@@H](O)C1CCC(C(C)(C)C)CC1
",4.3985,0.848907801358,3.225410120108174
"CCN(CC)[C@@H]1CC[NH+](Cc2cccnc2)C1
",0.5806,0.819593975325,4.468572934529321
"C=CCOc1ccc(CN2CCOCC23CCC3)cc1OC
",3.0149,0.747907649861,3.047498955578643
"Cc1ccsc1C[NH2+]Cc1nc2ccccc2n1C
",2.20682,0.778316789188,3.1942232092587837
"COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COCC(F)(F)F
",3.58888,0.780378783892,3.264597030902124
"COCCn1cc(NC(=O)N2CCC(COc3ccccc3)CC2)cn1
",2.8524,0.820273221709,2.18828070403856
"COCC[NH+]1CCN(CC(=O)NCc2ccc(Cl)s2)CC1
",-0.1354,0.7537362375509999,3.5802251588937075
"CCCNC(=O)[C@H](C)[S@](=O)c1ccc(Br)cc1[N+](=O)[O-]
",2.3796,0.6211619472659999,3.386112714117937
"C[C@H]1CCCN(C(=O)C2CC[NH+](CCc3c[nH]c4ncccc34)CC2)C1
",1.6588,0.883665217361,3.9254606980348417
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
",2.93954,0.787388958585,3.1155292780895376
"C[C@@H]1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c2ccccc21
",3.0006,0.760693669677,2.7963758723655374
"C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2)cc1
",2.4231,0.784595691449,1.9398011162747508
"CCc1cccc(S(=O)(=O)N[C@H]2CC=CCC2)c1
",2.636,0.8478281216879999,2.6985402163682863
"Cc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1
",3.22702,0.563315285393,2.0313732369822226
"Cc1ccc(C)c(S(=O)(=O)N(C)CCc2noc(C3CCCCC3)n2)c1
",3.59734,0.7494123352600001,2.4391934515289933
"CCN(CC)C(=O)[C@H](C)Nc1ccc(N2CCCS2(=O)=O)cc1
",1.8953,0.8645269658079999,2.887739547189897
"CC(C)OC(=O)N1CCC(OC(=O)c2ccoc2)CC1
",2.4458,0.795602139957,2.4193696415452823
"N/C(COc1ccc(C2SCCS2)cc1)=N\OC(=O)c1ccc(Cl)cc1
",4.3266,0.317907940097,2.5585685663867377
"O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(C(=O)c2ccco2)CC1
",2.7699,0.6453335246840001,2.4710746826233763
"COc1ccc(N2CCN(CC(=O)NC3CCCC3)C2=O)cc1OC
",2.0046,0.8587470485809999,2.1491688959816284
"CCOC(=O)C[NH+](C[C@H]1CCOC1)C1CC1
",-0.3667,0.653815915758,4.5807840588063256
"COc1ccccc1Cc1nnc(NC(=O)c2ccc(C)cc2)s1
",3.69822,0.748369825898,1.9053037070000516
"CC(C)C(=O)N1CC[C@@H](NC(=O)c2cccnc2OCC(F)F)C1
",1.7122,0.861760057245,2.9124491616226638
"Cc1cc(C)cc(/N=C2\N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)c1
",0.5546399999999999,0.53150007933,4.4415508894482825
"COc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)c1
",2.9097,0.804952319653,1.912946932583921
"O=C(c1cccc2cc[nH]c12)N1CC[C@H]2CCCC[C@@H]21
",3.5726,0.822346432378,3.0214239733735515
"N#Cc1ccc(/C=C/CN2CCO[C@H](c3ccsc3)C2)cc1
",3.70648,0.8394394897859999,3.014602996153453
"Cc1cc(C)c2c(c1)N(C[C@@H]1C[C@H]3CC[C@@H]1C3)C(=O)C2=O
",3.26894,0.7682144203360001,4.125126388753652
"Cc1ccc(CC(=O)Nc2ccnc(N(C)C)n2)s1
",2.09372,0.932556162197,2.4229743426536903
"Cc1ccc(C(=O)N2CCCC[C@H]2C(N)=O)c(F)c1
",1.61412,0.889389722456,2.3830242037929867
"CC(C)[NH2+]Cc1cc(Cl)ccc1OC[C@H]1CN(C)CCO1
",1.5212,0.873431044211,3.6463891946109803
"CCCc1nnc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)s1
",4.7031,0.776880476506,2.267921669517312
"NC(=O)N[C@@H](Cc1ccc2c(c1)CCCC2)C(=O)[O-]
",-0.1053,0.815983719316,3.000444902687708
"C[C@H](NC(=O)N1CCCC1(C)C)c1cccc([N-]S(C)(=O)=O)c1
",3.2964,0.898592150784,3.833538873669866
"CC[NH2+][C@@H](Cc1ccc(F)c(F)c1)C1CCC1
",2.2593,0.814515495435,3.645610896622435
"OCCc1ccc(-c2ccc(Cl)cc2)o1
",3.1348,0.8541707200040001,1.9047853549398732
"CCn1cc(C(=O)N[C@@H](C)C(=O)N2CCN(C)CC2)c(=O)c2cc3c(cc21)OCO3
",0.6424,0.803898511619,2.9533831476135934
"CCNc1nc(-c2ccc(C)c(C)c2)cs1
",3.85874,0.8411926819050001,1.962293090732949
"COc1cc(C)ccc1OC(=O)[C@@H](C)NC(=O)c1ccoc1
",2.32052,0.678185747208,2.5953149526962798
"C[C@]1(C(=O)Nc2ccnn2Cc2ccsc2)CC1(Cl)Cl
",3.5153,0.8522296637710001,3.234950894282824
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@@H](n2cc[nH+]c2)C1
",-0.7769,0.7415303208830001,5.8866901194720365
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)C2)cc1
",4.90412,0.41867425767,2.774158853159584
"Cn1c([O-])cc(=NC(=O)C[NH+]2CCC[C@H]2Cn2cccn2)n(C)c1=O
",-2.8313,0.675211735555,5.185060885568702
"CC[C@@](C)(C[NH3+])[C@H](O)C1CCCC1
",1.1957,0.688972771964,4.255419069730556
"COc1ccc(C[C@@H](C)[NH2+][C@@H](C)C(=O)N2CCCCC2)cc1
",1.5906,0.875104272844,3.4238664344412766
"C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)C1
",5.0683,0.598869910869,2.928958388452859
"CCOC(=O)N1CC[N+](=C(N)Nc2nc(C)cc(C)n2)CC1
",0.30464,0.6166084848910001,3.068389687577678
"Cc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1
",2.97502,0.794774963012,1.8487041264175268
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCc1ccc[nH]1
",3.09222,0.7673842316349999,2.3363035769669764
"CC1(C)CCC(NC(=O)N[C@H]2CCCC[C@@H]2CO)CC1
",2.8055,0.74038986835,3.1835905546736067
"CC(C)c1nc(NC(=O)c2[nH]ncc2Br)n(C)n1
",1.6764,0.90941534487,2.9773064777972533
"COCC[C@@H](C)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
",2.3406,0.8362557447840001,3.2845629088793817
"CC(C)c1ccc(-c2nnn(CC(=O)c3ccc(NS(C)(=O)=O)cc3)n2)cc1
",2.7179,0.609397518084,2.2252217458460954
"CC(C)c1ccc(-c2csc3ncn(N)c(=O)c23)cc1
",2.9622,0.729294321198,2.392770190995833
"Cc1ccccc1-c1noc([C@H](C)[NH+](C)CC[C@@H]2CCCC[NH+]2C)n1
",1.07802,0.8353666690189999,5.1770354892009465
"CCN(C)S(=O)(=O)N[C@@H](C)COc1ccc(F)cc1F
",1.5182,0.838532938107,2.8216876616663833
"O=C(NCCC1=CCCCC1)N1CCN(C(=O)c2ccncc2)CC1
",2.4395,0.854671414747,2.286910877904777
"COC(=O)C[C@@H](C=O)C(=O)OC
",-0.4624,0.340012233579,3.1007508358011417
"OCC[NH+](C/C=C/c1ccc(F)cc1)Cc1cccnc1
",1.3113,0.814676079217,3.7619406383880984
"COc1ccccc1[C@@H](CNC(=O)Cc1n[nH]c(=O)c2ccccc12)[NH+]1CCCC1
",1.0104,0.553156259964,3.7510481911907054
"CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(C)cc(Cl)cc4s3)CC2)cc1
",5.019419999999998,0.481782667179,2.386633146573219
"COC(=O)[C@H]1[C@H](c2c(F)cccc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@@]1(O)C(C)C
",3.3056,0.503082711649,3.9326754205419934
"C[C@H](O)C[C@H]1CCCCN1C(=O)c1cc(F)c(F)c(F)c1
",2.8695,0.8655152910070001,3.068886005509597
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)Cn1cnc2c(cnn2C)c1=O
",0.77892,0.745232061895,2.264480223792283
"CCOC(=O)C1(c2nncn2-c2ccccc2)CCCC1
",2.6422,0.8075309535070001,2.5239508083262425
"O=C([O-])c1ccc(NC(=O)N2CCOCC2)c([N+](=O)[O-])c1
",-0.1776,0.6284520185279999,2.521312055445432
"CC(C)c1nnc(NC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)s1
",0.4374,0.7039381336849999,2.591979868661926
"COCC[NH+](C)CC(=O)N(C)Cc1cccs1
",-0.1324,0.7612713517649999,3.965274399077428
"Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)c1cccc(N(C)C)c1
",4.37582,0.776274038821,1.939594107466947
"CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(F)cc3)CC2)cc1
",4.0084,0.668503480794,2.0793220401524617
"Fc1ccc(Nc2ncnc3onc(-c4ccc(Cl)cc4)c23)c(F)c1
",4.96,0.536737762191,2.303857005407412
"O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
",4.3617,0.250530499551,2.3291063814184407
"CC1CC[NH+]([C@@H](CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)C(C)C)CC1
",0.9631,0.728342580574,4.143077648141995
"Cc1sc(C(=O)N2CCN(CCC(C)(C)C)CC2)cc1[N+](=O)[O-]
",3.15872,0.615417010915,2.4233916340160193
"C[C@H](NC(=O)C[NH+]1CCC2(CC1)OCCO2)c1ccc(Cl)c(Cl)c1
",1.5924,0.8493964567579999,4.436404556688464
"CC[C@@H](Cc1ccccc1)[NH2+]C1CCC(N2C(=O)CCC2=O)CC1
",2.0313,0.8159754144429999,3.659741226079945
"C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2
",4.6195,0.767633353788,4.123424411369046
"Cc1c(Cl)cccc1NC(=O)CSc1nnc2nc([O-])c(C(C)(C)C)nn12
",2.58302,0.662537233458,2.9327236749357333
"O=C([O-])CCNC(=O)c1ccccc1OC(F)F
",0.1578,0.808131030423,2.407831124579042
"CCn1cc(N)c(C(=O)NCc2c(C)nn(CC)c2C)n1
",1.24844,0.876917806377,2.526869531363344
"NC(=O)c1nn(C[C@H](O)c2ccc(F)c(F)c2)c(=O)c2ccccc12
",1.5072,0.755873148543,2.6829101599388103
"COC(=O)c1cc(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c[nH]1
",0.232,0.768705414605,4.429357127716175
"[NH3+][C@H](COc1ccccc1)[C@@H]1CCOC2(CCCC2)C1
",2.4153,0.917776994947,4.12297632721338
"CC(C)CNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O
",-0.01122,0.8482334319410001,2.469482081970632
"CCOC(=O)NCC/C([O-])=N/S(=O)(=O)c1ccc(C)cc1
",0.57872,0.621844731563,2.648961029339052
"COC(=O)c1sccc1C[NH+]1CCC[C@@H]1C(=O)Nc1nccs1
",1.1772,0.802657421294,4.424151720068191
"Cn1cc(C[NH2+][C@H]2CCC[C@]2(C)CO)c(C(C)(C)C)n1
",1.3321,0.883785666768,4.610327276285329
"[NH3+]CCCNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1
",0.3035,0.781669992441,3.2520144644534525
"CN(C)S(=O)(=O)NCc1cc(Br)c2c(c1)OCO2
",1.0738,0.904611471241,2.5477422705759025
"CC(=O)N(Cc1ccc(NC(=O)N2CCCC[C@H]2CO)cc1)C(C)C
",2.8222,0.854344673287,2.6509094910424893
"Cc1ccc(SCC[NH2+]Cc2cscn2)cc1
",2.30722,0.642388191909,3.4020545818405563
"CCOc1ccc([C@H](C)NCc2cc(=O)oc3c(C)c(O)ccc23)cc1
",4.05652,0.63018071717,2.668178292732861
"Cc1ccc2nc(C)c(C(=O)NN=C3CCCCC3)n2c1
",3.00104,0.8528307959899999,2.5785320819706303
"Cc1ccc(-c2ncco2)cc1NC(=O)N[C@@H]1CCC[C@@H](C2CC2)C1
",4.74032,0.807822652613,3.1350056657884817
"C[C@@H](SCc1ccccc1)/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",2.5357,0.674222918016,3.7097691771603394
"O=C(NC1CCCC1)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1
",4.7212,0.624469741631,2.6667398838747047
"Fc1ccc(-c2nnc([S-])n2Cc2ccccc2)cc1
",3.0383,0.684870871861,2.3644195089192888
"C=CCOc1ccc(C[NH+]2CC[C@@H](C)[C@@H](n3ccnc3)C2)cc1
",2.1139,0.831800681418,4.4947394854210465
"CCn1ncc(C[NH2+]Cc2ccccc2)c1C
",1.47502,0.8373217474469999,3.1398665818405562
"COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2Cc2ccccc2)cc1
",3.3774,0.387266263589,3.38954626758193
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Cc2cc(Cl)ccc2Cl)C1
",1.7177,0.878021781168,3.8847085816466342
"CC(C)[NH2+]Cc1cnc([C@@H]2C[NH+]3CCN2CC3)[nH]1
",-1.8633,0.6240469497919999,6.217850589245009
"Cc1cc(CNC(=O)N(Cc2cc(F)ccc2F)C2CCCC2)no1
",3.91562,0.8604953025959999,2.4072826554615823
"NS(=O)(=O)N1CCc2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3F)cc21
",2.1339,0.860568893088,3.1071954838805587
"Cn1ccnc1[C@H](O)[C@H]1CCC[NH+](Cc2cccc(-c3cccnc3)c2)C1
",2.0106,0.732786594079,4.301685755088618
"CCOc1ccc([C@H](C)NC(=O)NCc2nnc3nc(C)cc(C)n23)cc1
",2.70024,0.6945767099269999,2.819137129923373
"Cc1ccc(S[C@H]2CCC[C@@]([NH3+])(CO)C2)c(C)c1
",2.31114,0.883094222124,4.050373778680679
"Cc1cc(NC(=O)C(=O)NCc2ccc3c(c2)CCC3)ccc1OC(C)C
",3.5258199999999995,0.777327850634,2.1234830468582646
"CCOc1nn(CN[C@H](c2cccs2)C(C)(C)C)c(=S)s1
",4.46879,0.7515711455609999,3.598994967213597
"Cc1c(N[C@@H](C)C[C@@H]2CCCCC[NH2+]2)cccc1C(=O)[O-]
",1.05502,0.8631880468080001,4.422113728010111
"CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO
",0.61,0.553453687667,4.384508366083553
"C[C@@H]1C[C@@H](C)CN(C(=O)CNc2cccc(C(=O)NC(C)(C)C)c2)C1
",3.1313,0.869486541257,2.9118863218970805
"COC1CCC(CC(=O)Oc2cccc(F)c2F)CC1
",3.4655,0.613584581437,2.3049484876991304
"CC[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)OC
",2.421,0.666056286172,2.5094715410710933
"Cc1ccc(CNC(=O)c2ccc(S(N)(=O)=O)o2)c(N(C)C)c1
",1.2314200000000002,0.863688971235,2.3907571427008834
"COCC1CC[NH+]([C@@H]2CCC[C@@]([NH3+])(C(=O)[O-])C2)CC1
",-2.3991,0.633046262891,5.7075465879404215
"CCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1
",2.57,0.3851950972380001,2.0372978233922443
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)CCc2nc(C3CCCC3)no2)C1
",3.0976,0.69941482833,3.1564294376156803
"CC[NH+](CC(=O)Nc1c(C)cccc1C)Cc1ccc([S@](C)=O)cc1
",2.08434,0.7986318001010001,3.9574425386981815
"CN(Cc1ccc(N(C)C)cc1)C(=O)Cn1cc(Br)c(=O)[nH]c1=O
",1.0237,0.831834735608,2.363238247777001
"COc1ccccc1CC(=O)N1CCC(NC(=O)CC2CCC2)CC1
",2.5351,0.8611855419050001,2.039203132167975
"C[NH2+]Cc1sc(N(C)CCc2ccccc2)nc1C(C)C
",2.6386,0.849895569704,3.171039709089277
"FC(F)n1ccnc1CSCc1coc(-c2cccs2)n1
",4.4281,0.642865050123,2.9212809470399868
"CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Br
",4.5294,0.645255635777,2.182404199684946
"O=C(COc1ccc(-c2nnco2)cc1)NC(=O)NCCC1=CCCCC1
",2.8317,0.7210359265340001,2.499145436034711
"CC[NH+]1CCN(C(=O)c2cc(C)cc(Br)c2OC)CC1
",1.1267200000000002,0.905127665236,3.5361034876991297
"C[C@H]1CCCCN1C(=O)CNc1cccc(-c2nnnn2C)c1
",1.69,0.936638953289,2.7551966900470384
"Cc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)oc2ccccc12
",4.0327199999999985,0.717550045774,2.2646965232839023
"COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccccc1F
",4.5931,0.665643501467,1.894350911149557
"Cc1ccc2ccc3cc(C(=O)NCC[NH+]4CCc5ccccc5C4)[nH]c3c2n1
",2.39552,0.505364806229,3.823932879318412
"COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2cc(C)nn2-c2ccccc2)c1
",2.55642,0.614021118013,3.84648836225486
"O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",5.0763,0.554461279463,2.5249345234610256
"CCC[C@H]1CCCN(C(=O)c2c(F)ccc(N)c2F)CC1
",3.5894,0.844908142823,2.6780968239775227
"CCO[C@@H]1C[C@H]1C(=O)NCc1ccnc(OC2CCCC2)c1
",2.4442,0.840033377632,3.2184708156447512
"CCC(=O)N1CCC[NH+]([C@H](C)C(=O)Nc2ccc(Cl)cn2)CC1
",0.5892,0.859386539357,4.130305260277981
"Cc1sc(C(=O)NC[C@H](O)c2ccccc2F)cc1[N+](=O)[O-]
",2.5672200000000003,0.651412623605,2.761059505029193
"COCC[NH2+]C[C@H](O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",-0.8395,0.624108577012,4.774659872383222
"CNC(=O)CCOc1ccc(NC(=O)NC(C)(C)c2cccc(C)c2)cc1
",3.56672,0.6810910154909999,2.168805346453407
"CCc1ccc(-c2nc(C)c(C(=O)NC3(C(N)=O)CCCC3)s2)cc1
",3.20882,0.848449445263,2.403750576835984
"CN(Cc1ccsc1)C(=O)CCc1nnc(-c2ccccc2)o1
",3.3893,0.682481205735,2.2041305881288284
"CNC(=O)C[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)CC1
",-0.0964,0.600757589026,4.532252164812551
"CC[NH+](CCC(=O)N1CCc2sccc2C1)[C@H](C)C(C)C
",1.9722,0.858304552846,4.232095861715098
"CCNC(=S)N/N=c1/nc(N2CCOCC2)nc(N2CCOCC2)[nH]1
",-1.2224,0.469950890624,3.109609508041763
"CC(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccc(C)s1
",2.84992,0.8277867788079999,2.2033677740602062
"Cc1ccccc1[C@H]1CN(C[C@H](O)COCc2ccccc2)[C@H](C)CO1
",3.33452,0.812074914681,3.2396091697639164
"Cn1cc[nH+]c1[C@@H](O)C1CCN(C(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1
",3.2217,0.8302226888609999,4.330429876956091
"CC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2cccs2)c1
",3.9945,0.790891000723,2.0555868807599573
"CC(C)c1ccc(C(=O)NC[C@H]2CC[C@@H](C(=O)[O-])O2)cc1
",0.8373,0.88502928245,3.2125820686116486
"CC[NH2+][C@H]1[C@H](Oc2ccc3c(c2)CCCC3)CCC1(C)C
",3.0847,0.8939244878329999,3.9835561269670863
"Cc1ccc(C)c(N2C(=O)S[C@@H](CC(=O)NCC(=O)[O-])C2=O)c1
",0.12804,0.84100238748,3.2434336627517526
"CCCNC(=S)NNC(=O)c1ccc2ccc(Cl)cc2n1
",2.4071,0.598120041273,2.1737575708884918
"COc1ccc([C@H]2CCN(C(=O)N[C@@H](c3nccs3)C3CC3)C2)cc1
",3.8019,0.858463266106,3.1189922042500218
"COc1cc(CN2CCNC(=O)C[C@@H]2c2ccccc2)cc([N+](=O)[O-])c1O
",2.3722,0.61796024645,2.8669482635266115
"CCC[C@H](C[NH3+])C(=O)N(C)[C@@H](C)Cc1cccs1
",1.7957,0.8116140142180001,3.8655016844891548
"COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1
",4.2616,0.587402575304,2.879046653670009
"C[C@@H]1Sc2ccc(S(=O)(=O)[C@H](C)CC(=O)N[C@@H]3CCCC[C@H]3C)cc2NC1=O
",3.3665,0.741641001664,3.7699064717453017
"C[C@@H]([NH2+]Cc1cccc(CN2CCCC2=O)c1)c1nccs1
",2.0901,0.890689422113,3.5934821973368845
"CC[C@@H](CCCl)C[NH2+]C[C@H]1Cc2ccccc21
",2.5448,0.7173553705050001,4.222781097794627
"CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
",1.8556,0.8861724079279999,1.6270686283090792
"CN(C)C(=O)c1ccc([C@H]2CCCN2C(=O)CCc2ccccn2)s1
",3.1412,0.8147956523119999,2.8606180124047764
"COc1ccc(C[NH+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c2ccccc12
",1.3274,0.563715236104,4.2287311720077785
"COCCCC(=O)N1CCC[C@]1(C)C(=O)[O-]
",-0.456,0.6202033819039999,3.3999978790047214
"COC(=O)[C@@H]1CCN(C(=O)c2cc(C#N)cs2)c2ccccc21
",2.92688,0.7886560696930001,3.0690009504020686
"CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2F)c1
",3.6911,0.6926826880079999,1.882343983429388
"C[C@H]1CCC[C@H](N(C)C(=O)CCCN2C(=O)CNC2=O)C1
",1.3555,0.786969753849,3.260635384261516
"COc1ccccc1CC(=O)NNC(=O)N[C@H](C)C[NH+]1C[C@@H](C)C[C@H](C)C1
",0.5174,0.556402582136,4.2381591805998164
"CCN[C@]1(C(=O)OC)CC[C@@H](N2CC[NH+](C)[C@H](CC)C2)C1
",-0.3309,0.7068188164229999,5.07781482006984
"CC(C)[C@@](C)(C#N)NC(=O)CSc1nnnn1C1CC1
",1.15458,0.8006412125660001,3.0737701483620783
"COc1ccc([C@H]2OC(=O)C3(CCCCC3)C(=O)C2(C)C)cc1
",3.8389,0.595032712291,3.4264918282740897
"CC(C)[C@@H](C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)[NH+]1CCCCC1
",1.5729,0.670676823587,3.9706406807223735
"CC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccc(F)cc2)cc1
",3.1808,0.717797139046,1.8581151922205985
"CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1
",3.78,0.823024029265,2.7125613400630346
"COc1ccc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccc(F)c(F)c3)n2)cc1OC
",3.7465,0.256477794883,2.675252062789328
"Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1ccnc(Oc2ccccc2)c1
",4.90642,0.473858491654,2.194363157406624
"CC(C)CCOC(=O)[C@H](C)S[C@H]1N=NC(=O)NC1=O
",1.7255,0.7559268640860001,4.092453033769841
"Cc1ccc2c(c1)[C@@H]([NH2+]Cc1ccccc1OCCO)CC2
",2.11702,0.861193953624,3.4568163319522687
"Cc1cc2c(Oc3cccc(C(F)(F)F)c3)ncnc2s1
",4.81082,0.6511395631369999,2.358857179754203
"Nc1ccc2nc(SC[C@H]3C[C@H]4CC[C@@H]3C4)[nH]c2c1
",3.6734,0.644457021867,4.221762262227822
"CCS(=O)(=O)c1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1
",3.2095,0.897892054716,2.0911795878249944
"CN(Cc1ccccc1)c1ccccc1NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",2.6079,0.835992569913,3.6912826606101636
"Cc1ccnc(N2CCC3=NN=C(c4ccccc4Cl)[C@H]3C2)n1
",3.1236200000000003,0.84090629214,3.365601971332916
"CC(C)(C(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2
",2.7691,0.940854820823,2.2511013791647785
"O=C(Nc1cccnn1)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.9208,0.8953803732200001,3.375206964823436
"CC(C)C(=O)Nc1cccc(Br)c1
",3.0436,0.8383132360850001,1.585681068690146
"CC(C)C(=O)NC[C@@H]1CCC[NH+](Cc2cc3cc(F)ccc3o2)C1
",2.139,0.883778474366,4.215183048081497
"Cc1ccc(-n2nnnc2S[C@H](C(=O)NC2CC2)c2ccccc2)c(C)c1
",3.39114,0.6517212643370001,2.6588572045855514
"C[C@H]1CCCN(c2nnc(S[C@@H](C)C(=O)N3CCNC3=O)n2Cc2ccco2)C1
",2.1881,0.720610332306,3.423058391911564
"Cc1cc(NC(=O)[C@H](C)Sc2ccc(Cl)c(Cl)c2)no1
",4.40912,0.8073522304530001,2.6070630621149924
"Cn1c(CCC(N)=O)nnc1S[C@@H]1CCCc2ccccc21
",2.4027,0.919237274478,2.9203407138204014
"Cc1ccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cc1F
",3.90932,0.685080468119,2.2803545043481432
"CCc1ccc(CN(C(=O)c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
",3.7319,0.7575100968680001,2.5404446784019856
"Cc1cscc1C(=O)c1cc2[nH]c(=O)[nH]c2cc1Br
",3.21962,0.6945184732940001,2.878251556006376
"O=C([O-])c1cc(O)cc(-c2cc(O)ccc2Cl)c1
",1.7817,0.871669132346,2.6280951748145203
"O=C(c1cc(=O)[nH]o1)N1CC[C@@]2(O)CC[NH+](C3CCCCC3)C[C@H]2C1
",-0.2176,0.710785187888,4.940876608784591
"Cc1nc2c3ccccc3nc(SCC(=O)N3CCCC[C@@H]3C)n2n1
",3.07902,0.527130174354,2.800321614788309
"C[C@@]1(CO)O[C@@](C)(Oc2c[nH]c3ccccc23)[C@](C)(O)[C@](C)(O)[C@@]1(C)O
",1.2971,0.566354321977,4.321235568590176
"C[C@@H](NC(=O)c1csc(-c2cccs2)n1)[C@H]1CCCO1
",3.1689,0.930226715584,3.1473940313693247
"Cc1ccsc1C[NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1
",3.24102,0.8599762778110001,4.41760424021914
"CCC1(CC)[C@@H](NC(=O)C[C@@H]2CCCO2)[C@@H](C)[C@@H]1OC
",2.5114,0.813462298627,4.186632304891658
"COc1ccccc1NC(=O)c1cc(C)n2nc(C)cc2n1
",2.60704,0.804061516145,2.0968350197177745
"Cc1cnn(CCCNC(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)c1
",2.21552,0.764344785072,2.8519499118782594
"Oc1cccc2c1CC[C@H]2Nc1cncc(Br)c1
",3.6491,0.8664576513299999,2.859383289810681
"C=C(C)CNC(=O)c1coc(COc2ccc(C)cc2OC)n1
",2.87652,0.788940465494,2.323400349896909
"O[C@H](CN[C@@H]1CCOc2cc3c(cc21)OCO3)c1c(F)cccc1F
",2.8403,0.882634178994,3.3079575888654054
"O=C1SCCN1CN1CCO[C@@H](c2ccc(Br)cc2)C1
",2.9487,0.825170718844,3.0654464525176937
"Cc1nonc1N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)CC1
",2.37532,0.500928092796,3.257178354865138
"Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2C)n(C)c1=O
",0.4167,0.572709796547,2.399792176819988
"O=C(N1CCN(Cc2nnnn2-c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
",2.5229,0.7794030860340001,3.5781550586209065
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1C
",4.50408,0.469880785681,2.2563048025034966
"CC1=C2C(=O)N=C(CS[C@H](C)C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)N=C2S[C@@H]1C
",2.4256,0.61375699414,4.163515959959793
"COC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1
",3.63572,0.512143257456,1.9955435438689515
"CC[C@H](C)OCC(=O)N[C@H](c1ccc(Cl)cc1)c1noc(C)n1
",3.05212,0.830139429831,3.2529588660472117
"C[C@H](Cc1cccs1)N(C)C(=O)Nc1ccccc1N(C)C
",3.909,0.8772674543719999,2.767077626088461
"CC1CCC2(CC1)NC(=O)N(C[C@@H](CS)C(C)C)C2=O
",2.6891,0.616479964294,3.7512834756916944
"CC[C@H]1CC[C@H]([NH+]2CCCC[C@@H]2[C@H]2CNC(=O)C2)C1
",1.1386,0.7982103835519999,5.273769975524248
"CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(C)ccc2C)CC1
",1.09994,0.8097006067129999,3.2492818402815264
"Cc1ccc([C@H](C)NC(=O)CCl)cc1C
",2.71944,0.784147698107,2.3005619589540447
"CCCc1cc(NC(=O)C(=O)N2CCN(c3cccc(C)c3)CC2)n(C)n1
",1.96832,0.841338489027,2.4003077432145403
"CC(C)(C)NC(=O)Cn1nc(C(=O)Nc2ccccc2)ccc1=O
",1.4103,0.8965116041779999,2.010525810983026
"CC[C@@H](C)CN(CC)C(=O)c1cncc(C#CCCO)c1
",2.3237,0.81848338129,3.0861573014311032
"C[C@@H](Oc1cccc(Cl)c1)C(=O)NCC1(O)CCSCC1
",2.4816,0.870276528749,2.9782348269447483
"NC(=O)Cn1cc(C(=O)O[C@H]2CCC[C@@H](C(F)(F)F)C2)nn1
",1.0413,0.847033480856,3.4622489406447503
"CCc1nnc(CSc2nc3ccccc3[nH]2)o1
",2.8006,0.725870404121,2.3337309557451817
"O=C(Cc1ccccc1)NN1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S
",-0.4308,0.566482246083,3.3372241866900922
"N#Cc1ccccc1CSc1nnc(Cc2cccc3ccccc23)n1N
",3.899880000000001,0.411024687165,2.3086942188974184
"CCCOc1cc(NC(C)(C)C)c([N+](=O)[O-])cc1Br
",4.3565,0.616121910829,2.421541866601439
"O=C(c1ccn2cncc2c1)N1CC[C@H](Oc2cccc(Cl)c2)C1
",3.2812,0.721744000546,3.0084466441401467
"Nc1ccccc1CN1CCN2C(=O)NC[C@@H]2C1
",0.4782,0.7613536088510001,2.8370723430651204
"CC1CC(NC(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)C1
",3.7987,0.8726651400959999,2.593728559483397
"CCC(CC)(NC(=O)NC[C@@H]1CCCOC1)C(=O)[O-]
",0.0209,0.7325366673010001,3.5697620736154745
"C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCCCC2)C1=O
",1.7443,0.850080381539,2.660029892380281
"Cc1cc(=O)c(C(=O)NCC#Cc2ccccc2)nn1-c1ccccc1F
",2.46152,0.728739221211,2.3614955922076515
"CCN1CCc2cc(/C=C3\C(=O)N(c4ccccc4C)C(=O)N=C3O)ccc21
",3.88412,0.799572533501,2.697306473581845
"C[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccc(N)cc1
",3.0232,0.842339770891,2.585851718585888
"COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c2ccccc12
",1.1923,0.863027563855,3.720249604439976
"O=C(Cn1nnc2ccccc21)NCCN1C(=O)CSC1=O
",0.2429,0.868444324268,2.360802478065878
"CO[C@]1(C)C[C@H]([NH2+]CCC2=CCOCC2)C1(C)C
",1.4902,0.761842062806,5.081735009449909
"CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
",3.5787,0.30566667224800004,2.981341634927902
"Cc1c(C(=O)[O-])c[nH]c(=O)c1C(=O)[O-]
",-2.58968,0.586230530965,3.7250921241536776
"CC(C)[C@H](O)CCNC(=O)NCc1cccc([N+]2=CCCC2)c1
",2.4014,0.67622008993,3.574647577621004
"CN1Cc2c(O)c(-c3cccnc3)cc3c2c(c(CN2CCOCC2)n3C)C1=O
",2.3637,0.741648446278,3.006434893717704
"Cc1cc([C@H](C)NC2=[NH+]CCCCC2)c(C)s1
",2.0686400000000003,0.830304831102,4.149188883529146
"O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(O)cc1O)[C@@H]1CC=C[C@H]21
",3.8325,0.4292590366040001,3.5991846471862017
"COc1ccccc1NC(=S)N1CCc2c([nH]c3ccccc23)[C@H]1C(C)C
",5.1287,0.594867810537,2.8501912705196184
"C[C@H](NC(=O)NCCOC[C@H]1CCCO1)c1ccc(Cl)s1
",2.9573,0.747515168864,3.1244207423517025
"COc1ccc([C@H]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3C)C2)cc1
",3.14022,0.842248472469,2.4920807250650725
"COc1ccccc1Cn1c(CN2C(=O)c3ccccc3C2=O)nc2cccnc21
",3.2844,0.474132157333,2.2071748284941566
"CCOC(=O)c1cccc(NC(=O)Cc2ccccc2F)c1
",3.1836,0.850403818847,1.6515605780304288
"C[C@H](C[NH2+][C@H](C)c1ccc(F)cn1)c1ccsc1
",2.7103,0.880611830281,4.250312728906923
"Cc1ccc([C@H]([NH2+]CC2(N(C)C)CCOCC2)C2CC2)cc1
",2.12032,0.8753713214390001,3.8171137730192672
"Cn1c(C2CC2)[nH+]c2c1CCN(C[C@H](C#N)CCC#N)C2
",1.51826,0.830586054691,4.54227289734892
"CC(=O)N1CC[C@H]([NH2+][C@@H](Cc2ccccn2)C2CC2)C1
",0.5869,0.8702078054729999,4.09916222905186
"COc1ccc(N2CCN(C[C@H](O)C3=C[C@H]4N=CC=C4C=C3)CC2)cc1
",2.0537,0.8861524825920001,3.7476421174560683
"COc1ccc2c(c1)[C@H](C(=O)NCCc1ccc(C)o1)CC(=O)N2
",2.38132,0.88341462661,2.8300646079410523
"C=CCNC(=O)[C@]12CC[C@](C)([C@H]1Br)C2(C)C
",2.8784,0.622163780843,4.818829101743943
"CC(C)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
",3.9528,0.767454060625,2.0969131834894856
"COc1cccc(/C=C(/C#N)C(=O)Nc2cccc(OC)c2)c1
",3.24948,0.6686598355510001,1.9280448617312305
"C[C@@H]1CCC[NH+](Cc2csc(NC(=O)Cc3cc(F)ccc3F)n2)C1
",2.4173,0.8538216839139999,4.103735053654138
"O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(COc2ccccc2)o1
",3.2744,0.557644403514,2.1924949838057994
"COc1ccc(-c2nnc(N3CCC(C(=O)N(C)C)CC3)o2)cc1
",2.0498,0.858186140107,2.2752443424515576
"COC(=O)c1cccc(NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1
",4.4944,0.6343557551460001,2.556382410453816
"OCC[NH+](Cc1cccnc1)Cc1cccc2c1OCCCO2
",0.8203,0.84193367884,3.854047142535727
"COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)Nc2ccc(C)cc2C)cc1
",5.07944,0.562088299566,2.674251879416861
"CC(=O)NCC(=O)N1CCC[C@H]1c1cccc(Br)c1
",2.2487,0.928749820483,2.4983650768531653
"Cc1ccc(-c2cnc(C[NH2+]C[C@H]3CCCO3)s2)o1
",1.95392,0.915012779056,4.053964926531787
"NC(=O)[C@H]1CCN(C(=O)Nc2ccc(-n3cncn3)nc2)C1
",0.0014,0.8505134599699999,2.7972791753588635
"COC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(N)=O)cc2)cc1
",1.4423,0.676046647074,1.8393789953739663
"COC(=O)C1=C(C)NC([S-])=C(C#N)[C@H]1c1cccc(Cl)c1
",2.75588,0.666944368903,3.3637458816349284
"CNC(=O)COc1cccc(CC(=O)N2C[C@H](C)OCC2(C)C)c1
",1.3798,0.89269857175,2.9899351756086787
"Cc1cc([C@H]2CCC[NH+]([C@@H](C)C(=O)Nc3cc(C)on3)C2)n[nH]1
",0.80404,0.790677864212,4.721604376351013
"CC[C@H](NC(=O)CCc1cccc(Cl)c1)C(=O)N1CCOCC1
",2.0262,0.867219487665,2.4696755066150864
"COc1cc(NC(=O)Cn2c(=O)nc(N3CCC[C@H](C)C3)c3ccccc32)cc(OC)c1OC
",3.2973,0.561012944564,2.8500908941116063
"O=c1c2ccccc2ncn1CC[NH+]1CC[C@H](CSc2ccccc2)C1
",2.0936,0.682097882096,3.9196573206739034
"COC(=O)[C@@H](C(C)C)[C@@H](O)c1c[nH+]cn1C1CC1
",1.1157,0.8099254223729999,4.587724663296063
"CCn1ccnc(N(C)Cc2ccc(C(=O)NC)cc2)c1=O
",1.2592,0.913041490433,2.236233571562545
"Cc1nc(C2CC[NH+](C[C@@H]3CCC[C@@H](C)C3)CC2)n[nH]1
",1.70172,0.890205023683,4.684629840387894
"O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cc2ccccc2c(=O)[nH]1
",3.4372,0.550569476822,2.419115828686332
"CC[C@H](C)NC(=O)CC[NH2+][C@H](C)c1cnc(C)s1
",1.3807200000000002,0.794598016186,4.259238262197162
"CC[C@H](O)CN1CCN(C(=O)c2c(C)oc3nc[nH]c(=O)c23)CC1
",0.35322,0.8552097063040001,3.1045501114191367
"Cc1ccc(O[C@@H](C)CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
",3.5256199999999995,0.8338618204780001,2.5307252905536384
"COC(=O)c1cccc(C(=O)Nc2ccc(Br)nc2C)n1
",2.58642,0.678085355105,2.3156608618114785
"COc1ccc(C)cc1NCc1ccc(C(=O)[O-])cn1
",1.37422,0.898273221211,2.395284751435394
"CCS[C@@H]1CCCC[C@H]1NC(=O)NNC(=O)CC(C)(C)C
",2.8173,0.694076761767,3.4603556411371272
"O[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CCO[C@]2(CCOC2)C1
",3.0982,0.900527680768,4.196974805720364
"CC(C)C[C@H](C)[NH2+][C@H]1CCN(c2ccccn2)C1
",1.6583,0.866516178589,4.0012095614861085
"CN(C)c1cccc(C(=O)N2CCC[C@H](c3nnc(C[NH+](C)C)n3C)C2)c1
",0.5454,0.850080702015,3.5580536481419944
"OCC1(CNC2CC[NH+](Cc3ccc(Cl)cc3)CC2)CCOCC1
",1.266,0.729783700026,3.649667968825183
"O=C(NCCc1ccc(F)cc1)Nc1cccc(NC(=O)c2cccs2)c1
",4.5037,0.560763421328,1.8874928257433476
"COc1cc(N2CC[NH2+]CC2)ccc1OCc1ccccc1
",1.6576,0.919912660555,2.7196469074826144
"CCOC[C@@H](C)NC(=O)c1csc(S(N)(=O)=O)c1C
",0.85872,0.8266756477249999,3.1637704759823366
"Cc1nc([C@]2(C)CCCO2)nc(C)c1C(=O)[O-]
",0.48254,0.760222362924,3.9769051042649313
"C#CCCS[C@H](C)CCO
",1.5138,0.487893614975,3.6495878222102567
"C[C@@H]1CCc2c(sc3nc(CSc4n[nH]c(N)n4)[nH]c(=O)c23)C1
",2.102,0.627263520161,3.2476246620750113
"CCc1ccc([C@@H](CO)[NH2+]C2CCN(c3ccccc3)CC2)cc1
",2.5148,0.855438502701,3.3447934573269595
"O=C(Cn1cccn1)N1CCC[NH+](CCCc2ccccc2)CC1
",0.6331,0.861263931892,3.6909512595247613
"CCCCNc1ccc(N)c(OC)n1
",1.8844,0.7086110881059999,2.157795378591546
"C[C@@]12CCC(=O)N1[C@@H](C(=O)N(Cc1ccsc1)C1CC1)CS2
",2.6931,0.8450304703129999,3.5693046478407813
"Cc1c(F)cc(N)cc1S(=O)(=O)NC[C@H]1CCC(=O)N1
",0.27322,0.71139949973,3.0676932252851543
"CN(Cc1cc(C(C)(C)C)n[nH]1)c1nc(CC[NH3+])nc2ccccc12
",2.0712,0.748293104076,3.2367312361766416
"O[C@H](Cc1ccccc1Cl)[C@@H]1CCc2cccnc21
",3.3684,0.912355707225,3.0655211703391547
"C[C@@H](CN1CCOCC1)[NH2+][C@@H](C)c1nc2cc(Cl)ccc2n1C
",1.5718,0.908771031919,3.822622220337153
"C=CCn1cnc2cccc(Br)c2c1=O
",2.345,0.781854482417,2.4520924594632567
"Cc1ccc(-n2nc(C)c(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)c2C)cc1
",4.63346,0.436847706356,2.2417828702391738
"Cc1nn(C)c(N2CCN(C(=O)[C@H]3CCCO3)CC2)c1[N+](=O)[O-]
",0.46432,0.604819595572,2.9799832285085763
"Cc1cccc(C(C)C)c1NC(=O)[C@H](C)[NH+]1CCC(O)(C(F)(F)F)CC1
",2.41752,0.759358168987,4.075784065399741
"C=C(C)[C@@H]([NH3+])[C@@H]1CCC[C@H](C)C1
",1.9993,0.613934214299,4.403030395554247
"O=C(NC[C@@H]1CCCc2ccccc21)C(=O)Nc1cccc(Cl)c1F
",3.6539,0.7988800288529999,2.654224512946488
"COc1ccc(/C=C/C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2cccnc2)cc1
",3.6281,0.527369704586,2.439881430013505
"CCOc1ccc([C@]2(CC)NC(=O)c3ccccc3N2)cc1
",3.5036,0.8870580510189999,2.939118735798424
"O=C(COc1ccc(F)cc1Br)NCc1ccc(Cl)cc1
",3.9368,0.834089358523,1.7143609607190022
"CC(C)c1nc(NC(=O)NCc2cnn(-c3ccccc3)c2)n(C)n1
",2.4459,0.74672465281,2.528801182005461
"CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1OC
",3.8269,0.7448893667919999,3.2481761218405527
"C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1)c1ccccc1O
",1.6986,0.271372064576,3.0997540440845253
"CC(=O)N1CC[C@H](C(=O)Nc2c(C)cnn2-c2ccccc2)C1
",1.98762,0.947157321584,2.6540445006979265
"Cc1ccc(CN(C(=O)c2ccc(-n3cnc4ccccc43)nc2)C(C)C)o1
",4.372719999999998,0.498198462412,2.4167246600472776
"CCCCOc1ccccc1NC(=O)N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",2.1488,0.8146325867199999,4.2488663705779
"C[C@H]1CCCN1C(=O)CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O
",1.8546,0.862892689013,2.8923012691931334
"Cc1ccc(C(F)(F)F)cc1NC(=O)C(=O)NCc1ccc(F)cc1
",3.40782,0.642421055126,1.9181062135522067
"CS[C@@H]1CCC[C@H]1NC(=O)c1ccc(Br)cc1[N+](=O)[O-]
",3.3712,0.648250250955,3.24207333689139
"CCN(CC)c1ccc(Nc2ncnc3sc(C)cc23)cc1
",4.5895199999999985,0.7148731436110001,2.290307972571373
"CCN(CC)c1ccc(CNC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)cc1F
",2.8253,0.834529093758,3.234889456997273
"S[C@H]1N=NC(c2ccccc2)=N1
",2.1124,0.640377807201,3.5503026543052183
"COc1ccc(C)cc1[C@@H](C)[NH2+][C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C
",2.87184,0.5722119229479999,3.5214044957701987
"COc1cc(-c2cc(=O)c3c(C)c(Cl)c(C)cc3o2)ccc1O
",4.44444,0.721538185001,2.408326586160648
"CCOCc1ccccc1NCC(=O)Nc1ccc(F)cc1F
",3.5519,0.8005153706,1.9605002463466141
"Cc1ccc(N(Cc2cc(=O)n3ccccc3[nH+]2)Cc2ccco2)cc1
",3.22182,0.548841266541,3.2089845501924046
"Cc1cc(C)cc(OC[C@@H](O)C[NH+]2CC[S@@](=O)C(C)(C)C2)c1
",0.46894,0.84401638713,4.816654883640859
"COc1cccc2c1OC[C@@H](C(=O)N1CCC[C@H](c3ccn[nH]3)C1)C2
",2.3756,0.931259690785,3.3532610662099787
"CC(C)CNC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C2CC2)C1
",3.2015,0.761554495491,2.930956403595612
"CS(=O)(=O)c1cccc(-c2ccc(C(=O)[O-])nc2)c1
",0.5156,0.8312851336570001,2.4261453932286603
"Cn1c(=O)/c(=C\c2ccsc2)s/c1=C(\C#N)C(=O)c1ccccc1F
",2.03338,0.666170978312,2.8788516757370832
"Cc1ccc(OCC2(O)CCCC2)c(C[NH2+]C2CC2)n1
",1.29972,0.83313574958,3.577341706322612
"C[NH+]1CCN(c2ncnc3c2oc2ccc(Br)cc23)CC1
",1.4732,0.730841981172,3.6240050327903033
"O=C(C[NH+]1CC[C@H](c2ccccc2)C1)NC1CCN(C(=O)CCc2ccccc2)CC1
",1.7988,0.722864713201,3.6466734544314825
"CN(Cc1ccccc1)C(=O)[C@@H]1CSc2nccc(=O)n2C1
",1.6238,0.814834073956,3.0456945599742475
"C[C@@H](Sc1nnc(N2CCOCC2)n1CC(F)(F)F)C(N)=O
",0.6429,0.807084927056,3.054447966567654
"CCO[C@@H]1C[C@H]([O-])C12CCN(C(=O)c1cn(C)nc1C)CC2
",0.48862,0.831213620993,4.336255353304336
"CCOc1ccc2nc(N[C@@H]3CC3(C)C)sc2c1
",3.9054,0.8769354519149999,2.7642581892189657
"C1=C(CCN[C@H]2CC[NH+](C3CC3)C2)CCOC1
",0.1324,0.682346601851,5.082503088375472
"C[C@H]([NH2+][C@@H](C)c1ccc2c(c1)NC(=O)CO2)c1ccc(Cl)c(Cl)c1
",3.7099,0.842601478032,3.8329800292390575
"CC(C)CCO[C@H]1CCN(C(=O)[C@@H](C)c2ccc(Cl)s2)C1
",4.1686,0.75310950876,3.3273070022986517
"COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2
",2.9318,0.897608796417,1.9903951575892196
"CC(C)C1CCC(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1
",3.0627,0.794192529412,2.3585728728763566
"COc1cccc2cc(C(=O)NCC#CCOc3cccc(NC(C)=O)c3)oc12
",3.212,0.619407366389,2.4619674238381872
"CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc21
",1.6391,0.8602390342990001,2.363061825973885
"CC[C@@](C)(C(=O)c1cc(C)cc(C)c1)N1CCOCC1
",2.9870400000000004,0.783219226358,3.0037553698072994
"CS(C)(=O)=NC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
",2.6347,0.717025520082,3.1820993052307127
"Cn1cnnc1C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
",1.1292,0.721862908469,2.477933928484335
"Cc1c(C(=O)NCCc2nnc3n2CCC3)nnn1-c1cccc(Cl)c1
",1.73932,0.7429062793539999,2.482423951002122
"CCCCCN(C(C)C)S(=O)(=O)c1cnn(C)c1
",2.0094,0.7176668031319999,2.4170798490688377
"CCOC[C@@H]1CCN(C(=O)[C@H](C)Sc2nncn2C)C1
",1.1807,0.747306770815,3.2366584118164656
"COc1ccc(F)cc1NC(=O)NCc1ccc(-n2ccnc2)cc1
",3.3417,0.734620497086,2.019864697715104
"CSCc1cccc(N[C@H](C)C(=O)N2CCCC2)c1
",2.9724,0.8896870717730001,2.5180545785464403
"CN(C)C(=O)CC[C@H]1CCC[NH+](Cc2cccc(-c3ccccn3)c2)C1
",2.4119,0.8670377603749999,3.9552890729216545
"COc1cccc([C@@H](O)C2(C#N)CCC2)c1OC
",2.43108,0.887056486417,3.174378779485842
"CC[NH2+][C@H]1CCN(c2ccc(Cl)cc2)[C@H](C)[C@@H]1C
",2.5266,0.890835000874,4.2306655678306315
"COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCCO3)cc1
",3.4021800000000004,0.661613450423,2.1725562586944296
"Cc1ccc([S@](=O)Cc2nnc(-c3ccccc3C)o2)c(C)c1
",3.96966,0.7025844139090001,2.9293422521772166
"CC[NH+]1CC[C@H](N(C)c2ncnc3c2oc2ccccc23)[C@H](C)C1
",2.1254,0.8042614074050001,4.547325233454154
"CCN(CC)c1nc2sc(C(=O)OCc3nc4ccccc4[nH]3)cc2s1
",4.4373,0.474866384587,2.650134104848277
"O=C(C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1)Nc1cccc(Cl)c1
",1.8696,0.741110189424,3.133105514663024
"CCc1cccc(C)c1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1
",4.36752,0.814194989197,2.375704307096001
"COc1cccc(C[C@@H]([NH3+])c2ccc(SC)cc2)c1
",2.9428,0.8433544554860001,2.966423809315671
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1
",4.7579,0.487708943367,2.145383947300098
"CC[NH+](CC)[C@@H](C)CNC(=O)c1ccc([N+](=O)[O-])c(O)c1
",0.3434,0.510485279922,3.7629942188240553
"COc1ccccc1N1CC[NH+](Cc2ccc(C)cc2C)CC1
",2.21714,0.934819021167,3.1129313813654416
"C[NH+](CCOc1ccc(Cl)cc1)CC(=O)NC1(C#N)CCCCC1
",1.57618,0.7912747071199999,3.6628313500224983
"COc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cc4ccccc4o3)C2)cc1
",4.4596,0.678866605753,2.8831864350192515
"COc1cc([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OC(C)C)c([N+](=O)[O-])cc1OC
",3.745,0.372049737717,3.4546479683790725
"Cc1noc(C)c1CCCNC(=O)CN1CCN(c2cccc[nH+]2)CC1
",0.97654,0.757586804181,3.148630720232891
"CCCn1nc(C)c(CN2CCN(C[C@@H]3CCCC[NH+]3C)CC2)c1C
",1.09474,0.8454878755480001,4.064961922559881
"COCCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
",1.1315,0.795306615177,2.4024450073547317
"C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(F)cc1Cl
",3.7876,0.8434613456010001,2.5411457786806797
"Cc1c(Br)cc(NCC(=O)NN=C2CCCCC2)cc1Br
",4.36822,0.685464149452,2.638831104134906
"C[NH+](C)[C@H](CNC(=O)NNc1ccccc1Cl)c1ccc(F)cc1
",1.991,0.6047437904730001,3.435425656769308
"CC(=O)Nc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
",2.5662,0.707330973575,1.965826573002744
"O=C1C[C@H](Nc2cccc[n+]2[C@H]2CC(=O)N(Cc3ccccc3)C2=O)C(=O)N1Cc1ccccc1
",2.2139,0.424519046903,3.5971003850135075
"COCC[C@@]1(C(=O)[O-])CCCN(C(=O)c2scc3c2OCCO3)C1
",0.5281,0.7814873236419999,3.6765573681220474
"Cc1cccc(C(C)C)c1NC(=O)CS[C@@H]1NN[C@H]([C@@H]2C=C(c3ccc(Cl)cc3)N=N2)N1N
",4.2122199999999985,0.420056740158,4.332796070611527
"CC(C)[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)N1CCC[C@H](C)C1
",3.3087,0.598705326683,3.0952166113831936
"C[C@H]1CCC[C@@H]([NH2+]Cc2cc(C(N)=O)ccc2F)C1
",1.5667,0.860359451848,3.983885920306168
"COc1ccc(C(=O)N(C)Cc2nc3c(s2)CCCC3)c(OC)c1
",3.3113,0.818656122505,2.3075852926778
"c1ccc([C@H]2CN(Cc3nc(-c4cccnc4)no3)CCO2)cc1
",2.7051,0.73238238206,2.6409608749093767
"CC(C)Cc1cc(C(=O)N2CCC[C@H]2Cn2cccn2)[nH]n1
",2.1095,0.923101636893,3.186197856677544
"C[NH2+][C@@H](COC)C1CCC(C(C)C)CC1
",1.6569999999999998,0.745944814326,3.953868459892131
"CCOc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1S(=O)(=O)N1CCOCC1
",3.6889,0.641239398437,2.3686138159619485
"CC(=O)c1cc(CC(=O)NCc2cc(F)c(F)cc2F)cs1
",3.2269,0.666344226055,2.368784126417527
"Cc1cnc(C[S@@](=O)Cc2nc3ccccc3s2)o1
",3.04162,0.7330206406470001,3.3066753710872323
"N#Cc1ccc(CNC(=O)[C@H]2CCCS2)cc1
",2.07008,0.891828471556,2.731325068772474
"CCCc1cc(NC(=O)c2c(Cl)nc3ccccn23)n(C)n1
",2.926,0.79728218876,2.6219571040850203
"Cc1ccc2c(Cn3nnnc3CCCc3ccccc3)cc(=O)oc2c1
",3.31152,0.48457155907,2.2938437807279914
"Cc1noc(C)c1[C@H](C)C[NH2+][C@@H]1CCc2cc(Br)ccc2C1
",3.27834,0.889681783825,4.240738146600085
"CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)Nc2cc(F)ccc2Cl)C1
",3.7023,0.8828217965459999,2.7504109608274323
"COc1cccc(CCC[NH2+][C@H](C)c2cnccn2)c1
",1.7424,0.787090132566,3.4660395559659687
"Cc1ccc(O[C@@H](C)c2[nH]nc(C)c2C(=O)NN)cc1
",1.77004,0.453090553701,2.9928446005765306
"N#Cc1ccc(C[NH+](CCCO)[C@H]2CCCc3ccccc32)cc1
",2.40318,0.8584298752830001,3.9673499259095513
"O=C(Cn1cnc2ccc(Cl)cc2c1=O)N[C@H]1CCOc2ccccc21
",2.6899,0.7667030928740001,2.65923102192148
"O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(F)c(F)c1F
",3.0563,0.8730913650769999,2.0805314889501645
"CN(C[C@@H](O)C1CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1
",2.357,0.876902516488,2.8008324254985557
"C#CCN1CC[NH+]2CCCC[C@@H]2C1
",-0.6274,0.549153482292,5.442187803102446
"C[S@](=O)c1ccc(C(=O)NCCc2cn3ccccc3n2)cc1
",2.0442,0.7835307472030001,2.8076987879491373
"Cc1cc(Br)cnc1N1CCN(C(C)(C)C[NH3+])CC1
",1.29502,0.920064555621,3.068377937607358
"O=C(NC1(C(=O)[O-])CC[NH2+]CC1)OCC1c2ccccc2-c2ccccc21
",0.371,0.8354748488420001,3.4904602813646486
"CC(C)(C)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1
",4.1792,0.546842532906,2.268431476286596
"OCC1(C[NH2+]C2(c3ccc(Cl)cc3)CCC2)COC1
",1.2915,0.8646870960780001,3.5564779711007146
"COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC(C)=O)cc1
",4.1551,0.507809811327,3.1766808054356668
"COCC(=O)N1CCN(C(=O)NC[C@H]2CC[NH+](CC(F)(F)F)C2)CC1
",-1.0463,0.685672548346,4.205997053748348
"C/C(=N/NC(=O)Cc1ccccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1
",3.9237,0.572783164434,2.172736356848418
"CCN(CCNS(=O)(=O)c1cccnc1)c1cccc(C)c1
",2.19482,0.852152623654,2.1517707517277014
"CCOC(=O)/C=C/CSc1ccc(F)cc1
",3.0371,0.444314686133,2.182465398425254
"C[C@@H]1CCC[C@H](NC(=O)NNC(=O)c2ccc(Cl)cc2)C1
",2.8627,0.729670366512,2.6964511465238004
"CCOC(=O)c1c(S(=O)(=O)[N-]c2cccc(OC)c2)n[nH]c1C
",2.29752,0.810046548372,3.2718188938529553
"C[NH+]1CCN(CCc2cccc(N)c2)CC1
",-0.3584,0.707101536692,3.450760181033951
"COc1ccc(C[NH+]2CCCN(C(=O)[C@@H](C)Oc3cccc(C=O)c3)CC2)cc1
",1.5924,0.727627418802,3.851875444738256
"C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",2.8742,0.835617995988,2.755205746805073
"Cc1ccc(NC(=O)CN(C)C(=O)CCn2cnc3ccccc32)cc1
",2.83192,0.738128232114,2.0242864541206256
"Cc1ccncc1NC(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",3.48032,0.866051819092,3.0938905830934638
"CN(C)C(=O)c1cn(C)nc1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",1.5365,0.695235718927,2.6989832791992145
"O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1
",4.0517,0.403880884257,2.38164074569705
"NNc1ncnc(Nc2ccccc2)c1[N+](=O)[O-]
",1.414,0.427953623297,2.1628317155846752
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccccc1F)NCCn1cccn1
",-0.888,0.628342310924,4.1630349190755025
"Cc1ccc(C[NH+](C[C@@H](O)Cn2cccn2)C2CC2)cc1C
",1.10834,0.814745315659,4.198060727245247
"Cc1nc([C@@H](C)NCCc2ccccc2)cs1
",3.34482,0.858705276109,2.4369756182230216
"C[S@@](=O)c1ccc(C[NH2+][C@H](c2cc3ccccc3o2)C2CC2)cc1
",3.3849,0.7330070069140001,3.9855712637021927
"COC(=O)CNS(=O)(=O)c1c(C)ccc(N)c1C
",0.33694,0.621732553015,2.2488461952226846
"CCOC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1ccc(F)c(Cl)c1)CC2
",3.5008,0.7671429468459999,2.3479674598137312
"CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)Nc1ccc(F)cc1Cl
",3.57,0.708223588465,2.8059446750266184
"CCc1nc(N2CCOCC2)ncc1C(=O)NC1(c2ccccc2)CCCC1
",3.0749,0.8530603090919999,2.5633368129553467
"C[C@H]1CCC[C@H]([NH2+]C[C@H](O)c2ccccc2Cl)C1
",2.5155,0.8639011004230001,4.1825202103645704
"NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)cc2F)cc1
",2.1656,0.845655251392,1.8421110494944504
"COc1cc(F)c([N+](=O)[O-])c(NCCc2nc3ccc(F)cc3n2C)c1
",3.4229,0.525643738251,2.4908237202328913
"O=C(CN1CSCC1=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
",3.0937,0.50699937858,2.4905135275686465
"CC[C@H]1CCC[C@H](NC(=O)NCc2ccccc2Oc2cnccn2)C1
",4.0369,0.791150373145,3.051462967658498
"C[C@@H]1CC[NH+]1[C@@H]1CCC[C@@H]1C(=O)[O-]
",-1.4179,0.604100147962,5.870805909858698
"COc1cc(OC)c([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3C(C)C)cc1OC
",3.2073,0.797234446398,3.6138743550027033
"COc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O
",4.59872,0.370788207237,3.1771442594962216
"COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1
",3.7988,0.266377177473,2.1048072199952603
"COC1CC[NH+]([C@H]2CCC[C@](CO)([NH2+]C3CC3)C2)CC1
",-0.9204,0.6413896876959999,5.794193807999228
"ClCC[NH+]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1
",0.7859999999999999,0.639486715828,6.3742360931073305
"O=C(NCCc1cccs1)NC[C@H]1CCC[C@@H](O)C1
",2.1409,0.7774106213199999,2.970564247262232
"CS(=O)(=O)N1CCN(c2nc(Cl)ncc2Br)CC1
",0.9741,0.750430294726,2.490879790199136
"C#CCN(CCN(C)c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",1.2451,0.7505003514540001,3.1152483862667832
"CC(C)OCCCNC(=O)Nc1cccc(I)c1
",3.2278,0.593764244653,2.0418628106072987
"COc1cc(C)ccc1C[NH2+][C@H](C)c1ccc2[nH]c(=O)[nH]c2c1
",1.99782,0.677356082273,3.5497926663784
"CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1
",2.80218,0.761899996418,3.5661610267536616
"Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nnc(Cc4ccccc4)s3)CCCC2)c1
",4.4709400000000015,0.566613883564,2.5628636686373625
"CN(C[C@H]1CCC[NH+]1C)c1ccc(CO)cc1
",0.2922,0.803472004038,4.292397934529319
"COc1cccc(/C(C)=C/C(=O)N(C)C[C@@H]2CC[NH+](C)C2)c1
",1.0915,0.837377435396,4.175285195373627
"CCc1onc(C)c1NC(=O)N1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1
",1.60892,0.890994961301,4.817963832706563
"C[NH2+][C@@H](CCC[C@@H]1CCCO1)c1ncc[nH]1
",0.9933,0.7676934541570001,4.36261718482924
"CNc1cncc([C@@H]2CCCN(S(C)(=O)=O)C2)n1
",0.6573,0.888596487585,3.133906189218965
"COC(=O)[C@H]1CN(Cc2cnc(N(C)C)s2)C[C@H]1C
",1.45,0.790607757616,3.4343265979884285
"C[C@@]1(C(=O)NCC#Cc2cccc(NS(C)(=O)=O)c2)CC1(Cl)Cl
",2.1097,0.627828501214,3.1980360343093333
"CCN[C@]1(C#N)CCC[C@H]1CC[NH+]1C[C@@H](C)C[C@@H](C)C1
",1.6092799999999998,0.808957368022,5.637106262955602
"C[NH2+][C@H](COC(C)C)c1ccsc1
",1.4074,0.7717600719169999,4.217592820928185
"COC(=O)c1ccc(OC(=O)CC(C)(C)C)cc1
",2.8148,0.607108572653,1.8584106182996083
"Cc1cccc(OC(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
",4.26912,0.574832680141,2.915749700527755
"CC[NH+](Cn1c(=O)oc2ccc(C)cc21)C1CCCC1
",1.70782,0.929684738095,3.9908318217763834
"CC[NH+](CC)C(CC)(CC)[C@@H](O)c1cc(C)c(C)cc1C
",3.12876,0.782249211993,4.127992006036843
"O=C([O-])C#Cc1ccncc1Cl
",-0.1636,0.538237227729,3.4136044984707743
"Cc1cc(C)n(C[C@H](C)CNC(=O)NC2CCCCCC2)n1
",3.15804,0.809552920768,2.713273822647059
"Cc1ccc(-c2csc3[nH]c(=S)[nH]c(=O)c23)c(C)c1
",3.93103,0.644062092337,2.669067521173284
"Cc1sc(NC(=O)C[NH+]2CCC[C@H]2CN2CCOCC2)c(C)c1C
",0.99136,0.842628283762,4.426127165728556
"CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(O)cc2)n2ncnc2N1
",3.5647,0.6291234934709999,3.026675786004134
"NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1
",1.1617,0.833540374425,1.8953935552431207
"C[C@H](NC(=O)c1ccccc1OCC(N)=O)c1cccc(C#N)c1
",1.91338,0.851793631607,2.4172146349553003
"C[C@@]12CC3CC(NC(=O)CC(=O)[O-])(C1)C[C@](C)(C3)C2
",0.9916,0.78384854721,5.5998324466562135
"CCc1nn(C)cc1C(=O)N[C@H](CC)c1ccncc1
",2.2586,0.909859098024,2.9063828772998064
"COC[C@@H](C)NC(=O)Nc1cccc(Cl)c1OC
",2.505,0.864732281339,2.4812600981671604
"Cc1ccccc1-n1nc(C)c2c1NC(=O)CS[C@@H]2c1ccc(Cl)cc1
",4.9172400000000005,0.653673065869,3.0727568847073434
"N#Cc1ccc(-c2noc(CCn3nc4ccccn4c3=O)n2)nc1
",1.05538,0.555457622979,2.6697399611503005
"C[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccc(F)cc1F
",3.3128,0.772913850193,2.802265840466209
"COCc1ccc(C[NH+]2CC[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)o1
",1.9827,0.906022944289,5.189541093341487
"Cc1ccccc1CCn1c(C)cc2c1CCC[C@H]2O
",3.71734,0.8769049863670001,2.7858229148937923
"CCC[C@H]1CCCN(C(=O)c2csc(NC(C)=O)n2)CC1
",3.1439,0.9164448247,2.5709983210777327
"CC(=O)Nc1cc(NC(=O)Cc2nc(-c3ccccc3)oc2C)ccc1Cl
",4.44302,0.652197673361,2.0314170549554302
"COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1OC
",4.2383,0.6383031554249999,2.530980449761428
"COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Cl)cc2Cl)c(OC)c1
",4.5297,0.5562592815349999,3.1218561113917835
"Cc1cc(C)n([C@@H]2CC[NH+](Cc3ccc4c(c3)OCCO4)C2)n1
",1.30104,0.938872099104,4.246366447132171
"C[C@@H]1CNc2c(C=S)c3ccccc3n2C1
",3.0507,0.749614029688,3.6272589041272223
"C/C([O-])=C\C(=O)c1cccc2ccccc12
",2.2866,0.434902598105,2.381016167656025
"Cc1cc(NC(=O)COc2ccc(S(N)(=O)=O)cc2)no1
",0.6479199999999999,0.849998610713,1.9828470687080308
"CC(C)c1nnc(CCC(=O)N2CC=C(c3ccccc3Cl)CC2)o1
",4.0949,0.775954781885,2.529197064995712
"COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(C)c(F)c2)C1
",2.13742,0.841335552701,2.842862233601858
"CCNC(=O)[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1
",2.757,0.934829071004,2.362466978588307
"O=C(c1sc(=S)n2c1nc([O-])c1cc(Cl)ccc12)N1CCOCC1
",2.47789,0.605948000851,3.1484418537637744
"CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1
",4.2198,0.706281036251,3.4155099882904345
"CN(C1CCCCC1)[C@@H](C[NH3+])CC(=O)NC1CC1
",0.5301,0.740554281538,3.4328058815266584
"N#Cc1ccc(CNS(=O)(=O)c2cccc(C#N)c2)cc1
",1.90846,0.93791024982,2.0024829946173064
"CCC(CC)NC(=O)N(C)Cc1cccs1
",3.0781,0.832333001524,2.262487636187494
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)no1
",3.70802,0.5676494734449999,2.1586839599827634
"Cc1oc(C[NH+]2C[C@@H](C)[C@@H](C)C2)cc1C(=O)[O-]
",-0.37778,0.808198099401,5.450523559799676
"O=C(NC1CCC(CO)CC1)c1nc(C2CC2)n2ccccc12
",2.4926,0.910185446361,2.4545803324143947
"O=C(NCCCn1nnc2ccccc21)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",1.3813,0.633881448768,2.753732566801535
"CNS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)ccc1OC
",2.07222,0.586623697664,2.0585294894636608
"COc1cccc([C@H](C)CC(=O)Nc2cnc(-c3cccc(O)c3)nc2)c1
",3.9901,0.667421057159,2.6320082535366005
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(Cl)o1
",2.46592,0.928685673035,2.8976280730494217
"CCO[C@@H]1CCCN(C(=O)Nc2ccc(O[C@@H](C)CC)cc2)C1
",3.8967,0.836328285534,2.810346954064965
"[NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-]
",0.2277,0.8758081573370001,3.7538876093041913
"CCc1ccc([C@@H](CO)NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1
",2.2795,0.782339002791,2.792190710129587
"NC(=O)[C@@H]1CCCN1C1CC[NH+](CCCNC(=O)C(F)(F)F)CC1
",-0.948,0.566882702027,4.2521400707135735
"C=C(Cl)CSc1nnc(COc2ccccc2Cl)n1C
",3.8921,0.7288822858949999,2.3150339272595697
"O=C(/C=C/c1ccccc1)N1CCN(C2=NC=NC3=NC=N[C@@H]32)CC1
",1.0934,0.769708545535,3.562604203145897
"Cc1cc2nc(N)sc2c(C)c1NC(=O)COc1c(C)cc(Br)cc1Br
",5.34626,0.491063298763,2.6309031622697283
"COc1cc(/C=C/C(=O)c2cccc(C#N)c2)cc(OC)c1
",3.4715800000000003,0.611725132584,2.082242960164425
"Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c(C)c1
",3.39784,0.6624171371199999,2.258767592666634
"CC[C@@H](C)n1ncc2[nH]c(-c3cnn(C)c3)nc21
",2.1309,0.770075462553,3.3379637457800517
"CC[C@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)CCCO
",2.4154,0.683261169851,3.205230490907556
"CC1=C(/C=C/C(=O)OCC2=NC(=O)[C@H]3SC=CC3=N2)[C@@H](C)N(c2ccccc2)N1
",2.7819,0.592348503655,4.476734017490805
"C[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)[C@H](C)C1
",2.4306,0.841511421877,3.0381737964318503
"O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N1CCCCCC1
",2.7241,0.8441581426420001,3.077638982344124
"COC(=O)[C@@H]1C[C@H]1C(=O)NC[C@H](O)c1ccccc1Cl
",1.2987,0.812487923895,3.1425907484189666
"C[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccn1
",2.8748,0.754844474335,3.1932609169430584
"C[C@@H](Cl)[C@H](C)C1CCCC1
",3.44,0.531952728913,3.2250064885950462
"CC[NH+](CC(=O)N1CCC[C@H](C(C)(C)C(=O)OC)C1)C1CC1
",0.4914,0.741314938974,4.4325590449472285
"NC(=O)CCSc1ccccc1NC(=O)Cc1cccc(F)c1
",2.9744,0.75825428477,1.9769196546306385
"CCCCN(C)C(=O)NCc1ccc(C[NH+](C)C)cc1
",1.2726,0.783204595689,2.941849221964865
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(-c2cccc(Br)c2)s1
",3.2858,0.7926827663379999,3.139491332763189
"COc1ccc(NC(=O)[C@H](C)[S@](=O)Cc2ccccc2F)cc1OC
",3.1188,0.808141431092,2.877402404918918
"COc1cccc(CNC(=O)CSc2nnc3ccc(-c4ccc(C)cc4)nn23)c1
",3.51682,0.451209586682,2.1876501600591443
"CC(C)(CNC(=O)c1csc2c1CCCC2)C(N)=O
",1.8682,0.8890892643610001,2.5428631447079493
"CCCCCn1nc(C(=O)N[C@@H](C#N)c2ccccc2C)c2ccccc2c1=O
",3.8898,0.601800397917,2.779164427712628
"O=C(NC[C@H](c1ccco1)N1CCc2ccccc21)Nc1ccc(Cl)cc1
",4.8585,0.6343797546100001,2.6355102401575743
"CC(=O)Nc1nc2c(s1)C[NH2+]C2
",-0.3215,0.650373610646,4.022879570457612
"COc1ccc(OC)c(CN(C(=O)c2cc(C)n(C3CC3)c2C)C2CC2)c1
",4.26184,0.703517724313,2.3100864607985194
"C[C@H]1C[C@H]1NC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCO[C@H](C)C1
",2.9485,0.830856858784,3.6155120448559455
"O=C([C@@H]1C=C(COc2ccccc2)N=N1)N1CCC(Oc2cccnc2)CC1
",3.2487,0.760700085193,3.3087595497803535
"O=[N+]([O-])c1ccc2nc(NC[C@@H](O)c3ccc(F)cc3)ccc2c1
",3.4276,0.5421018261289999,2.5902716215157118
"O=C(NCCc1cccs1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",3.6142,0.818868189926,4.01999821110774
"COc1ccc(C[C@@](C)(O)C2(C[NH3+])CCC2)cc1
",1.4009,0.8383893868410001,3.4847699882770504
"C/C(=N/NC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1)c1cccc([N+](=O)[O-])c1
",3.7281,0.344741145442,2.7278187658073083
"CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[NH+]([C@@H](C)c2cccc(F)c2)C1
",1.2840200000000002,0.895300193737,4.552151443949426
"COc1ccc2c(ccn2CC(=O)NNc2cccc(C)c2)c1
",3.10162,0.703125262713,2.1003663464004063
"O=C([O-])CSc1ncnc2sc3c(c12)CCC3
",1.022,0.620652809577,2.9426549648860814
"CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Br)cc12
",3.5258,0.678445411679,2.275612894487756
"CCc1noc([C@@H](C)[NH+]2CCC([C@H](O)c3ccccc3)CC2)n1
",1.7215,0.888372468401,4.258488783005253
"C[C@@H]1CCCC[C@@H]1NC(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
",1.9432,0.658098192236,2.984367122993252
"CC(C)n1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1N(C)C
",2.91598,0.792234919535,2.9392649405801645
"CCc1nsc(N2CCN(Cc3ccc(Cl)o3)CC2)n1
",2.6691,0.8648832275030001,2.597717652155364
"CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccccc1Cl
",3.4127,0.708428567767,2.1129202686131574
"CCCC(=O)N1CCCC[C@H]1C(=O)Nc1ncc(C)s1
",2.5712200000000003,0.926203887482,2.654818042134972
"CCc1ccc(O)c(C(=O)N[C@H](C)c2ccc(NC(N)=O)cc2)c1
",2.9362,0.672215529993,2.3916281826016856
"N#C/C(=C\c1cccn1-c1ccc(O)cc1)c1ccc(Br)cc1
",5.0095800000000015,0.636036396009,2.3477698429039062
"Cc1ccc(-c2noc(CSCc3nc(C(C)(C)C)no3)n2)cc1F
",4.298019999999998,0.641844862055,2.6094154120008177
"COc1cccc(F)c1C(=O)N1CCO[C@H](C#N)C1
",1.19888,0.8146774576450001,2.989388879465647
"Cc1ccc2nc(CCCl)n([C@H]3CCCOC3)c2c1
",3.47752,0.7863794399959999,2.9210927137445744
"CN(C)c1ccc(Nc2ccc(N(C)C)cc2)cc1
",3.5622,0.879096366252,1.670277059710909
"O=C1c2ccccc2C(=O)c2cc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)ccc21
",3.3929,0.475120560327,2.6566529133423757
"Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C(F)(F)F)c2)n(C)n1
",5.01652,0.45825981032,2.985124813315295
"Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCN(CCO)CC1
",1.6004200000000002,0.901261321747,2.1140646730637496
"Cc1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
",4.07322,0.513537026009,2.142266911501082
"CC(C)(C)[C@@H]1CCC2=C3C(=O)N=C(CCC(=O)NCc4cccs4)N=C3S[C@@H]2C1
",4.7399,0.70231601984,4.120273900851641
"Cc1ccc(NC(=O)NC2CCN(c3cccc[nH+]3)CC2)cc1
",2.5996200000000003,0.912675545701,2.9044153183240056
"CC(=O)N(CCC(=O)NC[C@]1(O)CCSC1)Cc1ccccc1
",1.4094,0.798052098255,3.0526774001062105
"COC1CCN(C(=O)Cc2cccc(NC(=O)OC(C)(C)C)c2)CC1
",3.2135,0.893271005508,2.104410433501057
"O=C(c1cccc(N2CCCC2=O)c1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1
",3.4109,0.607320640493,3.0844276529101338
"OC1[C@@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@H]2OC3(CCCCC3)O[C@H]12
",1.6106,0.703691170174,4.826892315111327
"CC[NH+](CCn1cccn1)CC1CC[NH2+]CC1
",-1.2387,0.674585122149,5.447953960452223
"CC[C@H](C)c1ccc(O[C@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)cc1
",3.2836,0.703478253531,3.9310569230322887
"Cc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@@H]3[C@]2(C)CO)cc1
",4.05252,0.7193108530399999,4.005682720515325
"Cc1cc(C)nc(Sc2nc(C)nc3c2oc2ccccc23)n1
",4.24246,0.389701824803,2.569857954792015
"CCOc1ccc(C(=O)N2Cc3nn(-c4ccc(C)cc4C)c(-n4cccc4)c3C2)cc1OCC
",5.23324,0.357327375651,2.703848524327789
"CN(CCN1CCC([NH3+])CC1)[C@H]1CCC[NH+](C)C1
",-1.6984,0.667905535941,5.096043950626378
"C[C@H](O)C(C)(C)C[NH+](CCO)C1CCCC1
",0.2132,0.625950560083,4.942122091006683
"O=C1C[C@@H](N2CCC3(CC2)OCCO3)C(=O)N1c1ccccc1Cl
",1.8108,0.7666161164390001,3.4051459692401083
"CS[C@@H](C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
",2.432,0.896870334704,2.454171209277808
"CC(C)Cn1c([O-])nc2c(C(=O)N3CCc4ccccc4C3)snc2c1=O
",1.7811,0.6925000091689999,3.0682480266153505
"CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc(Br)ccc1Br
",4.9943,0.676088367065,2.243086650143864
"Cc1nc(C)n(-c2ccc(C(=O)N(C3CCCC3)C3CC3)cc2)n1
",3.43134,0.847627847289,2.3562402700533682
"CCCc1cc([O-])nc(SCC2=NC(=O)C3=C4CC[C@@H](C)C[C@H]4SC3=N2)n1
",3.164,0.548111300318,4.737695850990322
"CC[NH2+][C@H](C)C[C@H](C)SCc1cc(C)cc(C)c1
",3.28704,0.787344065625,4.074219737864351
"CCc1nnc(NC(=O)Nc2ccc3oc(COC)nc3c2)s1
",3.0321,0.735606384717,2.4383803324143933
"N#CCSc1ccccc1NC(=O)COc1ccccc1C=O
",3.13228,0.616131299299,2.1772523603864222
"O=C(NC[C@@H]1CCCO1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1
",3.9351,0.642236492685,2.638482200585379
"Nc1nnc(SC(Sc2nnc(N)s2)C(=O)c2ccccc2)s1
",2.6474,0.374911033819,2.935518094652154
"CC[C@@H](C)NC(=O)[C@@H](C)N1CCOC(C)(C)C1
",1.4004,0.818501840375,3.151166780683164
"Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1
",3.94434,0.707846078167,2.6141782488508407
"CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(I)cc2)cc1
",3.2302,0.6851037433439999,1.8474144982485596
"Cc1nccc(-c2cccc3c2O[C@H](C[NH3+])C3)n1
",0.99742,0.866189816993,3.494722047207132
"CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)c2cccnc2)C1
",2.3569,0.634582364598,2.9838243308489645
"Cc1cc(CNC(=O)Nc2cnn(CC[NH+](C)C)c2)ccc1F
",0.79682,0.749053605667,3.0649549172046036
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@H]1c1cccs1
",4.6897,0.600979798156,2.7738025678485294
"CC(C)(C)Oc1ccc(NC(=O)C(=O)NOCc2ccccc2)cc1
",3.0504,0.639271762168,2.1247901372755433
"Cc1nc(NCCc2nc(C)c(C)s2)ccc1I
",3.72256,0.807007381447,2.665366195222683
"CO[C@@H](C)C(=O)Nc1cc(-c2ccccc2Br)n[nH]1
",2.8126,0.902767327949,2.991633001381468
"Cn1ccnc1S/C=C\C(=O)c1ccc(Br)cc1
",3.6713,0.475898128614,2.5084072811955345
"Cc1nc2cc(NC(=O)C(=O)N3CC[C@@H]4CCCC[C@H]43)ccc2n1C
",2.61132,0.8092283343089999,3.1627348369694133
"CC(=O)N1CCN(C(=O)CN2CCC[C@H]2C[NH+]2CCCCC2)CC1
",-0.7897,0.765137191896,3.8572295203943265
"O=C(NCCCc1nc2ccccc2s1)c1cccc(F)n1
",3.193,0.572365569224,2.2049029244944496
"O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1ccc(F)cc1
",4.8752,0.484991812662,1.9328334728863403
"CC1(C)CCC[C@](C#N)(Cc2ccccc2F)C1=O
",3.65738,0.791241717688,3.1955404759823374
"COc1cc(CN(C)C(=O)[C@]2(C)CC2(Cl)Cl)ccc1OCc1ccccc1
",4.8165,0.590149113193,2.6774196772480248
"CCC(CC)(CC)[NH2+]Cc1noc(C(C)(C)C)n1
",2.3993,0.848072443153,4.0048558106073
"CN(C)c1ncccc1C(=O)N(Cc1ccccc1C(F)(F)F)C1CC1
",3.9712,0.7785994473219999,2.384700995422492
"O=C(Nc1ccc(F)cc1F)C(=O)N[C@@H]1CC[NH+](C2CCCC2)C1
",0.6193,0.720879086204,4.1302389304344365
"COC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1[NH3+]
",-1.2767,0.415684578326,5.522105682338083
"C=CCC[C@H](C)[NH+]1CCCN(CC(=O)OC)CC1
",0.1047,0.554460179234,4.555343009449909
"Cc1ccccc1[C@@H](CC(=O)NCCC(=O)N1CCCC1)NC(N)=O
",1.22322,0.699532568591,2.577715625777321
"COC(=O)C1(NC(=O)Cc2csc(-c3cccnc3)n2)CCCC1
",2.3496,0.842277499409,2.4881384896087475
"COc1c(NC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c(C)nn1C
",2.61712,0.877632279161,2.250242766597486
"CCC1([C@@H](O)c2cc(OC)c(OC)cc2Cl)CCCC1
",4.3610000000000015,0.840535958692,3.0639861390380685
"CN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CC1
",3.2993,0.58848377572,2.239172874079045
"Cc1n[nH]c(=S)n1CCNC(=O)CCOc1ccccc1F
",1.97351,0.768126964706,2.3325389899410998
"Cc1cc(CNC(=O)CCOc2ccc([N+](=O)[O-])cc2)c(C)o1
",2.88994,0.620374781296,2.1380847248969115
"CN(C)C(=O)NCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
",1.5108,0.8757191489689999,2.620712181771353
"CSc1ccc(CNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
",3.1212,0.363564264131,2.041314089868319
"Cc1csc(NC(=O)NCc2ccc(Cn3cncn3)cc2)n1
",2.41302,0.753163453586,2.192925536464074
"COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)c2cnc(N)nc2C)C1
",2.58782,0.569957368943,3.0846125437525247
"Cc1csc(-c2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)cn2CC(=O)N2CCOCC2)n1
",3.19646,0.583446738426,2.622101742395936
"Cc1cc(C)c(C#N)c(N(C)Cc2nccs2)n1
",2.66302,0.8457516246160001,2.7308197336842235
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)c1ccccc1C
",3.43502,0.8472356203899999,3.60299006743909
"CC[C@](C)([C@H](Cc1ccc(F)cc1F)NC)[NH+]1CCCC1
",1.9427,0.8249296823890001,4.49069904473897
"CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(Sc2ncccn2)cc1C
",3.17952,0.593921175303,3.301172640489222
"Cc1cccc(-n2nnnc2SC[C@@H]2CNC(=O)O2)c1C
",1.47964,0.870131613476,3.114655152889989
"C[C@H](NC(=O)c1ccoc1)C(=O)NC[C@H]1CCS(=O)(=O)C1
",-0.0512,0.816016477636,3.218344933333133
"Cn1c(CCCCC[NH3+])nc2ccccc21
",1.528,0.767134342427,2.6711494786928127
"C[C@@]1(CNC(=O)c2cc(N3CCCC3=O)ccc2Cl)CCCC[C@@H]1O
",3.1378,0.850245874921,3.241500006447823
"CC(=O)c1cc(C[NH+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)cs1
",2.3388,0.8058262814749999,4.222780560414405
"CCc1ccc(N2C[C@@H](C(=O)n3nnc4ccccc43)CC2=O)cc1
",2.687,0.735271561937,2.6578408455575393
"O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",2.6365,0.596328817926,2.744254705638306
"CCc1nn(C)cc1C(=O)NCc1ccc(-n2cncn2)cc1
",1.4932,0.7818696102320001,2.4054306820647438
"C[C@H](NC(=O)NCc1cccc(OCC(F)F)n1)[C@@H]1COc2ccccc21
",3.0894,0.768254880024,3.4676744723689428
"CC(C)[C@@H](C)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
",2.0721,0.620291854042,2.7142691293472474
"C/[NH+]=C(/NCc1ncc(C)s1)NCC(C)(C)[NH+]1CCc2ccccc2C1
",-0.38308,0.442602008116,4.737807404457864
"CN1C[C@@H](NC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)CCC1=O
",1.4325,0.7811843910580001,3.176204367420839
"COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F
",2.271,0.600284813575,3.2949708066994967
"Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCCCc3ccccc3)c2=O)c1
",3.57974,0.429472454459,2.360360051778862
"COCCCC(=O)N1CCCC[C@@H]1CCC(=O)[O-]
",0.3242,0.629329386853,3.099238189218965
"Cc1nnc(NC(=O)c2cccc(C(N)=O)c2)s1
",1.19772,0.8784247893970001,1.9087071182996065
"Cc1nc(SCC(=O)NCc2nc(-c3cccs3)n[nH]2)c(C#N)c(C)c1C
",3.13364,0.609565649807,2.7795138160890343
"C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Br)cc1
",4.7945,0.34596458640699995,2.591521259929605
"CC[C@H](CO)N1CCN(C(=O)Nc2cccc(CN(C)C(C)=O)c2)CC1
",1.5853,0.812894611716,2.7563460219214804
"NC(=O)CCNC(=O)Nc1ccccc1I
",1.2881,0.733972749435,1.9617523215021784
"C[C@H](C#N)CSc1ccccc1NCc1nnc(-c2ccccc2)n1C
",4.34598,0.605866187596,2.8777270219214817
"Cc1ccn2c(NC(=O)c3ccc4c(c3)OCCCO4)c(-c3ccc(F)cc3)nc2c1
",4.862419999999998,0.49450002928,2.388106780525474
"Oc1ccc(CN(C[C@@H](O)c2ccc(F)cc2)C2CC2)cc1Cl
",3.8827,0.814236905386,2.6296647188931916
"COc1nsc2ccc(N)cc12
",1.8871,0.685806785432,2.5859053623128148
"CCc1nnc(N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)s1
",2.4799,0.6483505098269999,3.4363790913669514
"CC[C@@H](C)Oc1ccc(C(=O)NCc2cccnc2)cc1
",3.1889,0.872986876224,2.2232236144284516
"COc1ccccc1CNC[C@@H]1CN(CC(C)C)CCO1
",2.1416,0.8376858558910001,2.5467089990438367
"COc1ccc(NC(=O)CNC(=O)c2ccc(C)o2)cc1Cl
",2.61852,0.883677644966,1.8907629536558623
"COc1cc(CN2CCc3c(nc(N4CCCCC4)[nH]c3=O)C2)ccc1O
",2.0327,0.86121442304,2.5881295121338788
"CCOCC(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(C)c(=O)[nH]1
",2.2759400000000003,0.691445294744,2.7641342312971697
"O=C(Nc1cccnc1)N[C@@H](CO)c1ccc(Cl)c(F)c1
",2.7292,0.8086614141399999,2.5776186600607858
"O=C(C[C@H]1CCCO1)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",-0.6337,0.689229040133,4.2089131082946585
"CCOC(=O)[C@@H](NC(=O)c1cccc(F)c1)c1c(C)nn(-c2ccc(F)cc2)c1C
",3.80154,0.605178963986,2.7502347496260384
"COc1ccc(-c2nc(C[NH+]3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)cc1C
",2.53344,0.659701592294,3.63340799829798
"Cc1cc(C)n(CC2=NN=C(C(=O)NC[C@@H]3CCCCO3)C2)n1
",1.38594,0.900189521732,3.4576141725645204
"Cc1nnc(-c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)s2)o1
",4.15402,0.6746200861499999,3.417445441554003
"CC[C@@H](CN[C@H](C)c1nc2c(s1)CCCC2)[NH+]1CCCC1
",2.1298,0.8460728233210001,4.711039254331526
"CC[C@@H]1CCC[C@@H](NC(=O)Cc2csc(-c3nc[nH]n3)n2)C1
",2.5557,0.8851018246439999,3.687535238721674
"C=CCSc1nc2ccccc2n1CN1CCC(OC)CC1
",3.3827,0.591681499588,2.4601502802636794
"c1ccc(N2CC[C@H](C[NH2+]Cc3cccc4cccnc34)C2)cc1
",2.8247,0.779201798097,3.2479262595247613
"Cc1ccc(-n2cc(C=O)cn2)cc1C
",2.3016400000000004,0.698184375552,2.2019419100127084
"CCOc1ccc(NC(=O)Cn2c(N3CCCCC3)nc(C)cc2=O)cc1
",2.5794200000000003,0.843704308795,2.1209339538460132
"O=C1[C@H](Cc2nc3ccccc3o2)n2nc(-c3ccccc3)nc2[C@H]2CCCN12
",3.5472,0.526210618453,3.4675873743888803
"CC1(CNC(=O)c2ccc(C(N)=O)cn2)Cc2ccccc2C1
",1.7154,0.908470653465,2.463554447530047
"CCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1
",3.6188,0.856503722594,2.009397460582297
"CCCN1C(=O)CCc2cc(NC(=O)[C@H]3COc4ccccc43)ccc21
",3.4905,0.897763126255,2.7736630219214806
"COc1ccc2c(c1)[C@H]([NH2+][C@H]1CCN(C)C1)CCC2
",1.3401,0.899252310058,4.035862149360133
"Cc1ccc2c(CNC(=O)Cc3cccs3)cc(=O)oc2c1
",3.02182,0.745086921531,2.1470222582856597
"N/C(NC1CCCCCC1)=[NH+]/CCc1cc(F)cc2c1OCOC2
",0.9424,0.441212291856,3.3593615951988083
"O=C(c1cccc(-n2cccn2)n1)N1CCC(c2ccc(O)cc2)CC1
",2.9927,0.781725558052,2.310389206062851
"Cn1ccnc1COc1cccc2c1NC(=O)CO2
",1.33,0.912729277462,2.5092741183496923
"OCC1(CN2CC[NH+]3CCCC[C@@H]3C2)CCCCCC1
",1.0723,0.7677975441410001,4.631654221091934
"COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OCc2ccccc2)c1
",5.2785,0.532111076304,3.0568175150418497
"C[NH+](C)[C@H]1CC[C@H](NCc2cnc(C3CCCC3)s2)C1
",1.9559,0.873993353989,4.2844282488759555
"COc1cc(/C=C/C(=O)N2CCCN(S(C)(=O)=O)CC2)cc(OC)c1OC
",1.2195,0.6781693765369999,2.2464914504035107
"C[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1
",0.3539,0.798626221299,2.785997614384802
"CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCOCC1
",0.6345,0.87599089283,2.7749389224806165
"COc1ccc(NC(=O)[C@H]2CC(=O)N=C3C[C@H](c4ccco4)CC([O-])=C32)cc1
",2.4062,0.878627059566,3.7435133204283497
"CC(C)[C@@H](C)NC(=O)c1ccc(CNC(=O)OC(C)(C)C)o1
",3.0786,0.864907991738,2.6680810700159303
"N#CCc1nc(-c2ccccc2)c(CC(=O)[O-])s1
",1.16858,0.833652878321,2.9039810368516434
"N#CCC(=O)c1ccc(F)cc1F
",2.06118,0.6578837063149999,2.1744749148439912
"CCC(CC)[NH2+][C@@H]1CCCC[C@H]1[C@@H]1CCCC[NH2+]1
",1.4131,0.7515468427549999,5.569159733511106
"C=CCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1
",4.1073,0.794725985449,2.0836987913428544
"O=C(OCc1cc2ccccc2o1)[C@@H]1CCCN1C(=O)c1cccs1
",3.8423,0.646296963035,2.7249840225859905
"COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2OC)c(OC)c1
",2.979,0.689307876031,2.609726966799558
"O=C(Nc1ccccc1O)C1CC[NH+](Cc2cccc(F)c2Cl)CC1
",2.6183,0.729128291752,3.262581030326155
"CCOC[C@H]1CCN(C(=O)[C@H]2CCCN(C(=O)COc3ccccc3)C2)C1
",2.189,0.7363185172390001,2.8693139713315183
"O=C1C[C@H](c2ccccc2)N(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CCN1
",1.1101,0.800841556445,3.648574481279927
"CCOC[C@H]1CC[NH+](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1
",0.5298,0.7830837212980001,4.090257463774046
"O=Cc1ccc(OCCOc2ccc3ccccc3c2)cc1
",4.1101,0.487306929834,1.7572561382518457
"CNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2
",1.7976,0.945374118624,1.9556489154994117
"COc1ccc(N(Cc2cc3cccc4c3n(c2=O)CCC4)C(=O)c2c(F)cccc2F)cc1
",5.0815,0.400584786128,2.571103217720399
"C[NH2+]CCCNC(=O)c1ccc([C@@H]2CCC[NH2+]C2)cc1
",-0.5595,0.624357739551,4.272105338459338
"CCC(C)(C)[NH2+]CC1=Cc2cc(Cl)ccc2OC1
",2.8678,0.884270566737,3.568974502914992
"C[C@H]1CCC[C@@H]([NH+]2CCC(CC(=O)[O-])CC2)[C@@H]1C
",0.246,0.802206196535,5.369592029369093
"Cc1cccc(C2=CC[NH+](CCN3C(=O)NC4(CCCC4)C3=O)CC2)c1
",1.53162,0.813602853357,4.3800688620716075
"O=C(COc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",4.2191,0.7312894426600001,2.6698013566667194
"CNC(=O)c1ccc(OC)c(NC(=O)N(Cc2ccncc2)C2CC2)c1
",2.6463,0.832343562514,2.135522640148592
"COc1ccc(CNC[C@H](O)c2cccc(F)c2)c(Cl)c1OC
",3.3195,0.7977018797069999,2.576599334277809
"Cc1c(CNC(=O)Cn2cnc(C(C)C)cc2=O)sc2nc(-c3ccc(F)cc3)cn12
",3.50682,0.487271567492,2.8398177619578355
"C[C@H]1CCN(C(=O)Cc2ccn(-c3ccc(F)cc3)n2)C[C@@H]1O
",1.7832,0.945453545759,3.0789580783253183
"COc1ccc(OCC(=O)N2CCC[C@@H](c3cc(C(F)F)c4c(C)noc4n3)C2)cc1
",4.26242,0.556806772917,3.0597004808154624
"CC(C)C[NH+]1CC[C@H](CNC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)C1
",0.8405,0.7324082643719999,4.57923497118458
"Cc1n[nH]c2cc(NC(=O)c3ccccc3OCC[NH+](C)C)ccc12
",1.6469200000000002,0.6447620365569999,2.981075071496253
"O=C(c1c(O)cc(Cl)cc1Cl)N(C[C@H](O)c1ccccc1)C1CC1
",4.0372,0.8094789738249999,2.7975323784058794
"CC[C@@H](C)n1ncc(C(=O)NCCN2CCCS2(=O)=O)c1C1CC1
",1.4968,0.811827771804,3.4054876231611253
"CC(C)=C[C@H]1[C@@H](C(=O)NCC(C)(C)N2CCOCC2)C1(C)C
",2.4518,0.792980300059,3.4967092405143734
"O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1cc(=O)c2cc(Cl)ccc2o1
",3.6231,0.647263354428,2.6824239554067546
"COC(=O)CCN(C)C(=O)Cn1cnnn1
",-1.3054,0.612913258839,2.487025048774905
"CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCc1ccccc1)c1ccc(C)cc12
",2.73952,0.8204241200669999,3.4817395152362494
"O=C(C[C@H]1CCCCO1)N1CCC[C@@H]1[C@@H]1CCC[NH2+]C1
",0.91,0.8482229351530001,4.2987407116760465
"CC(C)NC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2
",1.7828,0.8763174344419999,2.4914341624845147
"Cc1[nH]c2ccccc2c1C(=O)N1CCC[NH+](Cc2ccccc2)CC1
",2.40732,0.749911775599,3.5365477425692537
"CCc1cccc(C)c1NC(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1
",1.75812,0.8120660919670001,2.22727997700429
"CCCN(CCC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(OC)cc1)N2
",5.7839,0.584011498187,3.3660454697468545
"N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccccc1
",5.37438,0.352689952808,2.1249350406957497
"O=C(NCC[C@H](O)c1ccccc1)Nc1nnc(-c2ccsc2)s1
",3.5118,0.6133403623260001,2.7718178529313557
"CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)cc2F)cc1
",3.1112,0.606451237698,2.085356590972268
"N#Cc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
",3.89928,0.817394364638,2.005960661962126
"C[NH2+]CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])O1
",-3.4067,0.510971824252,4.856105512768479
"COc1ccc2c(c1)C=C(C(=O)NC1CC[NH+](C[C@@H]3CCOC3)CC1)CO2
",0.6709999999999999,0.810831901382,4.0598886237992495
"C[C@H]1CC[C@@H](O)[C@H](CCO)C1
",1.1659,0.640874220979,3.4318834012128687
"C[C@@H](CNc1ccc2cc(C#N)ccc2n1)c1nc(-c2ccccc2)no1
",4.37208,0.547562596609,2.8512823920563086
"C/[NH+]=C(/NCCc1sc(C)nc1C)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",1.66914,0.5680897512690001,4.184428667168291
"CCN(CC)C(=O)N1CCC(C(=O)Oc2ccc(SC)cc2)CC1
",3.4877,0.453055365078,2.243482402153049
"CSc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1
",3.64454,0.511001600551,2.510761570520165
"O=C1CCSc2ccc(Cl)cc21
",3.0185,0.630815220647,2.3267297967019545
"Cc1nc(CN2CCN(c3ccc4nncn4n3)CC2)oc1C
",1.05134,0.7248679079189999,2.6526343768773923
"C[NH+](CCCCC(=O)[O-])CC(C)(C)O
",-1.8078,0.509103254193,5.128099041226881
"C[NH+](C)[C@@H](CNC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccc(F)c1
",-0.2548,0.678184256151,3.9964398559794803
"CCCN[C@@H](c1cc(Cl)cnc1N)[C@H]1C[NH+]2CCN1CC2
",-0.0594,0.734478661268,5.445086325809696
"COc1cccc(C(=O)N2CCC[C@@H]([NH+]3[C@@H](C)CC[C@@H]3C)C2)c1OC
",1.7641,0.909290780103,4.189831224169206
"CC(=O)Nc1cccc(C(=O)OCc2nc3ccccc3s2)c1
",3.6117,0.724785677304,1.9169320806661432
"CC(C)(C)OC(=O)N1CC[C@@](C)(C[NH3+])C1
",0.8754,0.7163809656739999,3.663014887948128
"COc1ccc(CNC(=O)Nc2ccc(SC(F)F)cc2)cc1
",4.3316,0.738713956494,1.886521311435372
"NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1
",1.8974,0.813524352395,2.583929188412526
"COCCOc1cccc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3CC2)c1
",1.9961,0.7233639130930001,2.5343322518379665
"O=C(Nc1ccc2c(c1)COC2)N[C@@H]1CCOc2ccccc21
",3.3621,0.8769939578470001,2.7430561923094827
"C[NH2+][C@H](Cc1ccccc1F)[C@H]1CCO[C@@H]1C
",1.355,0.850877403177,4.3073131082946565
"CC(=O)N(CC[C@@H](c1ccc(C)cc1)c1ccco1)Cc1ccc(F)cc1
",5.29782,0.5494479337179999,2.6538150467433947
"[NH3+][C@H]1C[C@@H]1Nc1ccc2nnnn2n1
",-1.686,0.6279329778230001,4.313196553765517
"COCCN(C)C(=O)Nc1ccc2c(ccn2CC(=O)N(C)C)c1
",1.8396,0.8834834032760001,2.3287460907033055
"COc1ccc2[nH]cc(C3=CCN(Cc4[nH+]ccn4CC(F)(F)F)CC3)c2c1
",3.6437,0.702931779882,3.5290138908165094
"CC[C@H](C)CN(C)c1nc(C(F)(F)F)ccc1C(N)=[NH2+]
",1.0471,0.637230507809,3.6423088071392
"CCCCC[C@H](Br)CC
",3.7402,0.44721288971,2.704665693529529
"CONC(=O)NC[C@@H]1CCO[C@@H]1C(C)C
",0.9081,0.69694081934,3.776162923650279
"Cc1cccc(OCCNC(=O)N2CCC[C@@H]([NH+](C)C)C2)c1
",0.6923199999999999,0.8003421485950001,3.4270877184286963
"CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCC3)CC2)cc1
",2.9537,0.727995773716,2.8466037528424657
"CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1
",-1.3836,0.717350438933,2.819550831011924
"Cc1cc(C(=O)NNC(=O)NC[C@@H](C(C)C)[NH+]2CCC(C)CC2)c(C)o1
",1.17984,0.5984037056139999,4.1396391692670935
"COc1cc(/C=C2\C(=O)N(Cc3ccccc3)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1
",5.06668,0.345829647404,2.2780266781739424
"O=C([O-])[C@@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)C[C@H]1c1ccccc1
",-1.0812,0.769723571289,3.43340897176254
"CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1
",3.6338,0.674176780621,2.609038946874044
"CSC[C@@H](C)NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
",2.3574200000000003,0.8826673839799999,2.8315637230140718
"CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2Cl)CC1
",3.3644,0.704629848517,2.304152101008404
"Cc1cscc1CNC(=O)CC(C)(C)C(=O)[O-]
",0.8389200000000001,0.859562528617,3.198457351071326
"[NH3+]CCCC[NH+]1CCCCC1
",-0.9227,0.520218161669,5.665565720912615
"Cc1ccc(NC(=O)C(=O)Nc2cccnc2C)cc1
",2.27564,0.823138276839,1.8306929931936349
"Cc1ccc(OCC[S@@](=O)Cc2nc(-c3ccco3)no2)cc1
",2.96572,0.655348633075,2.9446540953283247
"CN(C)C(=O)Nc1ccc(F)cc1N
",1.5014,0.6765782253389999,1.9835849515965036
"CC[C@H](C)c1ccc([C@@H](O)c2cscc2C)cc1
",4.65172,0.810352147012,3.155685163296063
"C[C@@H]1CN(C[C@H]2C=C[C@@H]([NH3+])C2)[C@H](C)CO1
",0.2822,0.682336621999,5.0170278500823615
"Cc1cc(O[C@@H](C)C(=O)NN2CCOCC2)ccc1Cl
",1.77912,0.927128348812,2.7140103498272783
"COC(=O)CC1CC[NH+](Cc2ccc(Cl)o2)CC1
",1.291,0.8499731772679999,3.996059769883317
"CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(F)cc3)CC2)cc1
",2.0568,0.620069010119,2.770165520999754
"C[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc(Cl)cc4)[nH]c(=O)c23)C1
",4.0118,0.637109897983,2.7793917694281767
"COC(=O)c1sccc1-n1nnc(C(=O)OC(C)(C)C)c1C
",2.37912,0.806961933611,2.5987848956482957
"O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2NS(=O)(=O)Cc2ccccc2)c1
",3.3609,0.356298593077,2.7996523511647524
"COCC[NH+]1CCC(CNC(=O)c2nccc3ccccc23)CC1
",0.9059,0.841081860341,3.3671114853086994
"CN(C)C(=O)[C@H](Sc1nc2ccccc2n1C(F)F)c1ccccc1
",4.353,0.6075423123070001,2.7560679334696285
"Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[NH+]21
",1.22574,0.413255869295,5.175442837584464
"C[NH+](CCO)Cc1cccc(OCC(F)(F)F)c1
",0.6347,0.804666608058,3.85646009816716
"COCCCOC1CN(C(=O)c2cnn(C)c2)C1
",0.2976,0.700074725882,2.3936160413765304
"CC[C@@H](C)C[C@H](C)NC(=O)Cn1nnc(-c2ccccc2)n1
",2.281,0.8528833541329999,2.9054351689325935
"CC(C)N1CCN(C(=O)c2nccnc2NC(=O)c2ccccc2)CC1
",1.8951,0.913753945672,2.133064832499004
"C=CC[NH2+]Cc1nc(Cc2cccs2)no1
",0.9713,0.6090736602179999,3.7639625506347483
"CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCC[C@H](C)C1
",4.0752,0.657440579872,3.3513973893477385
"CSC[C@H]1CCN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)C1
",3.2919,0.8201192599070001,2.8204049740707067
"CC[NH+]1CCC(N(C)C(=O)Cc2nc(-c3ccsc3)oc2C)CC1
",1.77962,0.902565049613,3.7327251116823263
"O=c1cc(C[C@H]2NN=C(SCc3ccc([N+](=O)[O-])cc3)N2c2ccc(Cl)cc2)[nH]c(=O)[nH]1
",2.8076,0.367906973008,3.4581155318275516
"C[C@@H]1c2ccsc2CCN1C(=O)CC[C@@H]1NC(=O)NC1=O
",1.182,0.833399854854,3.3918120330948565
"O=S(=O)(c1ccccc1)N1CCc2[nH]c3ccccc3c2C1
",2.9149,0.784047155181,2.001957251417526
"O=C(CSc1nnc2ncccn12)Nc1ccc(N2CCCC2)cc1
",2.4553,0.7092010676189999,2.2300686997941064
"CC(C)n1ncnc1C[C@H](CBr)c1cccc(F)c1
",3.7193,0.762074415526,3.0855569491318304
"O=C(CCCn1nnnc1C[NH+]1CCOCC1)N1CC[C@@H](c2ccccc2F)C1
",0.0236,0.725575822336,3.911883648549182
"CC(C)C[C@@H]1NC(=O)C[C@@H]1c1ccc(C2CC2)cc1
",3.5822,0.855648184238,3.1223651655891875
"N#Cc1ccc2nc(N3CCC[C@H](CNC(=O)c4ccccc4)C3)ccc2c1
",3.75288,0.737165333597,2.5940678388465632
"O[C@@H](C[NH2+]C[C@@H]1CC=CCC1)COc1ccccc1
",1.346,0.736589226099,3.9034748017077865
"[NH3+]C1(CC(=O)N(Cc2ccccc2)C2CC2)CCC1
",1.7323,0.866468889541,2.758286389097812
"Cc1ccc(S(=O)(=O)NCCc2cn3ccc(C)cc3n2)cc1
",2.47214,0.781402987965,2.232768885399869
"CC1CCC(CN(C)c2ncnc3[nH]cnc23)CC1
",2.6154,0.917440778022,2.8229499225454955
"C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccn(C)n1
",0.8647,0.8655244711360001,2.6370995050291928
"CCn1c(C)cc(C[NH2+]Cc2scnc2C)c1C
",2.15336,0.8850893954610001,3.685500964453453
"Cc1cscc1[C@H]([NH3+])[C@@H]1CCOC2(CCSCC2)C1
",3.03192,0.90087803234,5.16828745804173
"C[C@@H](CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1)Cn1cc[nH+]c1
",2.2957,0.707877076226,3.6725885603830193
"O=C(NCc1ccc(Cl)cc1)c1ccc(=O)n(Cc2ccc(F)cc2)n1
",3.0141,0.741474892401,1.9064968491310204
"COc1ccc(CNC(=O)NC(C2CC2)C2CC2)cc1
",2.6830000000000003,0.834173303322,2.0326811800068216
"Cc1ccccc1-n1nnnc1SCC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12
",2.56292,0.480695169819,2.3896008663696757
"C=C(C)CN/C(N)=[NH+]/Cc1noc(C)n1
",-1.56098,0.336450438033,4.063184525933372
"CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)C2CCCCC2)CC1
",3.3598,0.8950509243829999,2.3147006402936534
"C[C@@H]1CCC[C@@H]2CCCSC[NH+]12
",1.2968,0.60407880125,5.585341109839962
"Cc1ccc2c(c1)N(C(=O)c1ccoc1)C[C@@H](C)O2
",3.01572,0.779850505652,2.8570494503413126
"CC(C)CCNC(=O)[C@@H](C)Oc1c(F)cc(C[NH3+])cc1F
",1.6363,0.810600981129,3.315427185857022
"COCCCNC(=O)C(=O)NC1=CC=C[C@@H]2N=CC=C12
",0.0884,0.565884816471,3.771127368335089
"CC(C)CC[C@@H](C)[NH2+]CCn1cc(Cl)c(=O)[nH]c1=O
",0.5781,0.784966643352,4.028278711276455
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc(OCCn3cccn3)c1)CC2
",1.2454,0.842427120533,4.826472146725775
"Cc1ccc(N)c(C(=O)O[C@H](C)c2ccccc2)c1
",3.49522,0.6592219112100001,2.2496359041390868
"C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(S(C)(=O)=O)cc1
",4.1109,0.455407883145,2.786939012840701
"O=C(Nc1ccc2[nH]c(C(F)F)nc2c1)c1ccsc1
",3.8143,0.747361720355,2.3802566860796968
"CC(=O)Nc1ccc(Br)cc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12
",4.9649,0.415466031709,2.3784183969614485
"CC(=O)c1ccc(-c2ccc(C(=O)N3CCCCCC3)o2)cc1
",4.1654,0.7684714399629999,1.905565647099708
"COc1ccc(CCNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1OC
",1.0659,0.643871312689,2.0244166975351074
"C[C@H](C(=O)Nc1nccn(C)c1=O)S(=O)(=O)c1ccc(F)cc1
",0.7203,0.8421021980969999,2.776574853818751
"Cc1n[nH]c(NS(=O)(=O)N2CCC[C@H](C)C2)c1N
",0.68892,0.766476574466,3.399901542437176
"COc1ccc(N2CCN(S(=O)(=O)c3ccccc3C=O)CC2)cc1
",2.0186,0.7671575548039999,2.012770629459416
"O=C([C@H]1CCCc2cccnc21)[C@@H]1CCOC1
",2.1071,0.7852786290639999,3.4333098576062424
"C[C@H](NC(=O)NCc1ccc(F)cc1)c1ccc(F)c(Cl)c1
",4.1786,0.8360301170300001,2.2560864533267964
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)C(C)C)C2=O)cc1
",3.20362,0.7991309781720001,2.661180545651952
"Cc1[nH]ncc1C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",0.86792,0.778844161912,3.9556240242599614
"CCOc1cccc(C(=O)Nc2cccc(N(C)C(C)=O)c2)c1
",3.3203,0.904636599634,1.8584118883584504
"CSc1ccccc1C(=O)NCC(=O)c1ccccc1
",3.0212,0.6709166099130001,1.7844396820311133
"CCc1ccc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
",1.5360200000000002,0.613356217048,2.522366673105976
"O=C(C[NH+]1CC[C@H](Nc2ccccc2)C1)NCc1ccc(Cl)s1
",1.787,0.7487824654199999,4.0036330372584645
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2ccccc2n1
",4.9476,0.6851816397470001,2.3495521645021373
"CC(C)Cc1cc(C(=O)NNC(=O)c2cn(C)c3ccccc23)[nH]n1
",2.1747,0.638267242303,2.5098042032096077
"CC(C)[C@@H](NC(=O)CSC1=NCCN1)c1ccc2c(c1)OCCO2
",1.9635,0.8549223635430001,3.0916455739060336
"C[C@@H](NC(=O)C1(c2ccccc2F)CC1)c1ccc(-n2ccnc2)cc1
",3.9204,0.733474947733,2.765815720466179
"NC(=O)c1ccc(C(=O)N[C@H](C(=O)Nc2cc[nH]n2)c2ccccc2)cc1
",1.6184,0.534550670206,2.835963897892244
"CC(C)[C@@H](CNC(=O)Nc1ccc2c(c1)COC2)N1CC[NH+](C)CC1
",0.6932,0.7475863341210001,3.936627979902068
"Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)NC1CCC(C)CC1
",2.46502,0.813089117343,2.1955633771975496
"C=CC[C@H](CNC(=O)OC(C)(C)C)C(=O)[O-]
",0.4533,0.707429048745,3.410492446830542
"CCN1C[C@H](CN(C)C(=O)CN2CCCC2=O)Oc2ccccc21
",1.3547,0.826243548272,2.9261161916514578
"NNc1c(C(=O)N2CCOCC2)cccc1C(F)(F)F
",1.4634,0.645138500572,2.287575655531299
"CC1=c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2=[NH+][C@H]1C
",0.5429,0.8701237727500001,3.392458934309589
"COc1ccccc1-c1nnc(SCCC(=O)[O-])o1
",0.9773,0.738409197728,2.5847438153193885
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(Cc2nnc(-c3cccc(F)c3)o2)C1
",2.545,0.873397934421,4.1987755311353565
"COc1ccc(NC(=O)Cn2cc(NC(=O)C3[C@H]4CCCC[C@@H]34)cn2)cc1
",2.9051,0.814082417036,3.1177108019015902
"Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
",2.35784,0.584659994669,3.1770718547554875
"COC(=O)c1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1
",0.3004,0.548389964267,2.158207203340604
"COC[C@@H](NC(=O)N(C)CCc1ncc(C)s1)c1ccc(F)c(F)c1
",3.30132,0.8005690423440001,3.138083404085968
"Cc1c(C(=O)c2oc3ccc(F)cc3c2C)c([O-])n([C@@H](C)c2ccccc2)c(=O)c1C#N
",4.1360199999999985,0.436849184337,3.4364779252034072
"Cc1cc(N)n(-c2ccc(C)c(C)c2)[nH+]1
",1.79886,0.75793427093,3.4731289912241787
"Cc1ccccc1C(=O)NCCC(=O)NC1(c2cccc(Cl)c2)CC1
",3.57382,0.810504047474,2.1093556317810367
"CCn1nccc1[C@H]([NH3+])CSc1ccccc1Cl
",2.6317,0.854323967124,3.4820967774542595
"COCCOc1ccc(CNc2c(C)cc(C)cc2C)cc1
",4.24916,0.744010562505,1.8615107020999082
"CSC[C@@H](C)N(C)C(=O)Nc1ccccc1S(=O)(=O)C(C)C
",3.0839,0.850518103723,2.998946852509299
"CCC(=O)c1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)cc1
",3.1574,0.564849984409,2.756886037418946
"Cc1cc(C)n(-c2ccc(CNc3cncc(OCC(C)C)n3)cn2)n1
",3.32104,0.690133328151,2.5972496557838265
"Cc1ccc(-c2nnc(C[NH+]3CCC(C)(C)C3)o2)cc1
",1.85982,0.933245752071,3.9215354655010786
"Cc1ccc([C@@H](C)NC(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1
",2.81662,0.927290176999,2.550553873726553
"O=C1N[C@@H](c2cccs2)Nc2c1sc1ccccc21
",3.8169,0.6918300392810001,3.182305036421897
"C[C@H](CCCO)NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1
",0.5221,0.721140877142,3.038299970769493
"C[NH2+][C@@H](C)c1cccc([C@@H]2CCCc3cccnc32)c1
",2.804,0.904385125062,3.8271041109449233
"CC[NH+](CC)c1ccc(CN2CCS(=O)(=O)[C@H](C)[C@@H]2C)cc1
",1.2502,0.896299037246,4.659015863721674
"CCc1cccc(S(=O)(=O)NCCCOC)c1
",1.5638,0.761125607962,1.834633848616333
"COc1ccsc1CN1CCC[C@@H](c2nncn2C)C1
",2.2648,0.868621178036,3.168891545355889
"O=C(Nc1ccnn1Cc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",4.124,0.438247604591,2.708001645859857
"CC(C)C(=O)N[C@H]1C[C@@H](Cc2cc(CN3CCOCC3)on2)C1(C)C
",2.2362,0.8550811341969999,3.543492533920351
"CN(C(=O)[C@@H]1CCCN1C(=O)c1ccco1)[C@H]1CCS(=O)(=O)C1
",0.5297,0.8166181649330001,3.2085018948933657
"C[C@H](C(=O)N=c1[nH]c2ccccc2[nH]1)c1ccc(Br)s1
",3.551,0.712173128351,3.4991111740031045
"CCOc1cc(NCc2ccc(C(=O)OC)o2)ccc1C
",3.38542,0.809823040504,2.0321513127398614
"COc1ccc(NC(=O)c2ccco2)cc1-c1ccc(CO)o1
",3.2928,0.7417432428399999,2.1214964163304777
"CN(Cc1ncnn1C)Cc1nnnn1-c1ccccc1
",0.4228,0.6900292265029999,2.457450682222838
"Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(c2cccc(C(F)(F)F)c2)C3)cc1
",4.01082,0.797459022967,2.9502599155175084
"COC(=O)c1cc(NC(=O)NC[C@@H](O)c2ccccc2F)ccc1Cl
",3.1208,0.7000994544399999,2.452275377330116
"C[C@@H]1C[C@@H](C)C[NH+](CC(=O)NNC(=O)c2ccccc2)C1
",0.0084,0.706390225523,3.960891302977516
"COc1ccc(F)cc1NC(=O)NC[C@](C)(O)c1cc(C)oc1C
",3.07334,0.774001984894,2.9540120879271274
"CN(C(=O)CN1CCN(CC(=O)N2CCCc3ccccc32)CC1)C1CC1
",1.2042,0.791136842684,2.2395595282715877
"C[C@H](NC(=O)N(CC(=O)[O-])CC(F)(F)F)[C@@H]1CCCO1
",-0.1223,0.790621896093,3.911448853450304
"COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[NH+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O
",1.6748,0.310346898382,4.509133412150055
"O=C(CNc1cccc(Cl)c1F)Nc1cc2c(cc1[N+](=O)[O-])OCO2
",3.1666,0.6124505139459999,2.3077017856271915
"CCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3nnnn32)ccc1OCc1ccc(C)cc1
",3.83712,0.602614383316,3.0856871941021757
"C[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1
",2.7602,0.607011496604,4.948934564256279
"C[C@@H](NCc1nnc(-c2ccccc2)s1)c1nc2c(s1)CCCC2
",4.3912,0.705119273171,2.969898171767447
"CC(=O)Nc1cccc2c1CCN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
",4.5327,0.785076317003,2.13442626953033
"Cc1[nH+]ccn1[C@@H]1CCCN(C(=O)C[C@@H]2OCCc3ccsc32)C1
",2.53972,0.855907392994,4.3806022336018575
"Cc1cccc(C2=CCN(C(=O)NCc3nc(C)sc3C)CC2)c1
",4.06726,0.880926909585,2.5942067858904707
"C[C@@H](C#N)Oc1ccc(C[NH+]2CCC[C@@H]2CCCO)cc1
",1.29728,0.80428157308,4.6297589930401175
"N#CCCNS(=O)(=O)c1ccc(C(=O)NNc2ccc(F)c(F)c2F)cc1
",2.05278,0.37730588491,2.3810685813806423
"CC[C@@H](c1ccc(F)cc1F)N(C)CCC#N
",3.26138,0.7739416651819999,2.9015405557699485
"C[C@H]([NH3+])c1cc(F)ccc1O[C@@H]1CCO[C@@]2(CCOC2)C1
",1.8455,0.931972600981,4.663208987036398
"COc1c(C(=O)NCC(=O)OC(C)(C)C)sc(C)c1Br
",2.89912,0.8279572768699999,2.588937097166585
"O=C(OC1CCCCC1)c1ccc(F)nc1
",2.7102,0.568632060162,2.10167222116773
"COc1ccc([C@H](C)[C@H](C)[NH2+]Cc2nncn2C(C)C)cc1
",2.1232,0.8554464249060001,3.918373215550174
"Cc1n[nH]c(SCC(=O)N2CCN(C)c3ccccc32)n1
",1.68822,0.881223027603,2.743250543509093
"O=C(Nc1nnc(C(F)(F)F)s1)c1ccc2[nH]cnc2c1
",2.6855,0.758483363735,2.5182850806668515
"CCc1ccccc1-n1c([S-])nnc1-c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F
",3.9065,0.6454035339,4.3059020630318985
"CC(=O)N1CCC[C@@H](c2nccnc2Nc2nc(C)cc(C)n2)C1
",2.3529400000000003,0.932792448006,3.0641603092985177
"O=C(CCNC(=O)N1CCCN(c2nccs2)CC1)NC1CCCC1
",1.8137,0.840061046493,2.2954082435528282
"CC(C)(CNC(=O)c1cc(C2CC2)[nH]n1)c1ccncc1
",2.3897,0.885699805994,2.568112460067111
"COc1ccc(CCCC(=O)Nc2nnc(C(C)(C)C)s2)cc1F
",3.9447,0.826822776943,2.230646090703305
"c1cncc(CN2CCC([NH2+][C@@H]3CCc4n[nH]cc4C3)CC2)c1
",0.89,0.8947486860420001,4.19232913151861
"C[C@H](CCc1cccc(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1
",3.1338,0.788075500772,2.550651329613789
"Cc1cnc(S(=O)(=O)Cc2noc3c2CCCC3)nc1
",1.62572,0.8062325011910001,2.968441301464312
"CCc1ccc([C@H](C)NCC(=O)NC(C)C)cc1
",2.4242,0.811490452201,2.2470905534261867
"COc1ccc(C(=O)OCC(=O)Nc2ccccc2C)c(C)c1
",3.10754,0.850510726384,1.6681722248969102
"COc1cccc(/C(C)=C/C(=O)N2CCN(Cc3csc(C)n3)CC2)c1
",3.20782,0.7459556404359999,2.3212059967401686
"O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(F)cc1Cl
",3.0591,0.688588996875,1.9608307334870358
"COc1ccc(OC)c(N2C[C@@H](C(=O)NCC(F)(F)F)CC2=O)c1
",1.7352,0.8885574490770001,2.6172416737259443
"CC(C)c1ccc([C@@H]2C[C@H]2C(=O)OC2CCN(S(C)(=O)=O)CC2)cc1
",2.8807,0.746938945597,3.064518123982463
"CCOc1ccc(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cc1
",1.6783,0.906350030658,2.8393804310293653
"C[C@@H](O)C[C@@H]1CCCN1c1cc(Br)cc(F)c1C(N)=O
",2.4268,0.880811284899,3.475809327567381
"NC(=O)c1ccc(N[C@H]2CCN(c3c(F)cccc3F)C2=O)cc1
",2.2811,0.904120417939,2.702728527033372
"CN1C[C@@]2(CCC[NH+](CC(=O)Nc3cnn(C)c3)C2)OC1=O
",-1.1419,0.778873757998,5.087284393698106
"COc1cc(C)ccc1OS(=O)(=O)c1cccc(OC(F)(F)F)c1
",3.66992,0.7392653958750001,2.1202851116823265
"Cc1cccc(-n2ccc3nc(N4CCCC4)ncc3c2=O)c1
",2.68932,0.7271330149840001,2.254811644386004
"N#C[C@]1([C@H](O)c2ccccc2Br)CCOc2ccccc21
",3.72658,0.8775849749160001,3.5279184346593944
"COC(=O)[C@H](c1cccc(C#N)c1)N(C)Cc1sccc1C
",3.2743,0.7815499934919999,2.9217686727467225
"Cc1cccn2cc(C)[n+](CC(=O)c3ccc(I)c([N+](=O)[O-])c3)c12
",3.2393400000000003,0.204152709538,3.23482161517883
"O=C(c1cccnc1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
",3.5381,0.7651087408939999,2.1356698710628823
"CSc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cn1
",3.6996,0.709991942506,2.3256251034053044
"CCSCC[C@H](C)[NH+](C)Cc1cc(C)ccc1O
",2.24702,0.743192538735,4.2406702873149005
"CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1
",2.3719200000000003,0.684635612315,2.076681110076752
"COc1cc2c(cc1C[NH+]1C[C@@H]3[C@@H](CC[C@@]3(O)c3ncccc3C)C1)CCCC2
",2.58992,0.83727486551,4.703615696755714
"COc1cc(NC(=O)[C@@H]2CC(=O)N(C)C2)c(OC)cc1Cl
",1.774,0.926571800615,2.552171792566103
"C/C(=C\c1ccc(F)cc1)C(=O)O[C@@H](C)c1ccccn1
",3.9284,0.609699529905,2.7423057526292336
"CN(C)c1ccccc1NC(=O)CNS(=O)(=O)c1cnn(C)c1
",0.4031,0.812657964597,2.283884827918888
"C[C@]1(CCc2ccccc2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCO3)C1=O
",3.5545,0.760494874284,2.844958500197407
"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)C)ccc2N2CC[NH2+]CC2)cc1
",0.88102,0.788029342855,2.934460799100533
"CCOC(=O)C1(CC2CC2)CCN(C(=O)[C@H]2[NH+]=c3ccc(Cl)cc3=C2C)CC1
",0.565,0.744973989628,3.9842058818542117
"C[C@@H]1CCCN(C(=O)Nc2ccc3nc(N(C)C)oc3c2)[C@H]1CO
",2.5185,0.901115390889,3.4143260682746486
"O=C(NCc1ccco1)C(=O)Nc1ccnn1C1CCCCC1
",2.2362,0.848665031413,2.377779956670734
"C[C@@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1nc(C2CC2)no1
",4.78408,0.6605836776389999,2.7489596373060965
"CC(C)(Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1
",3.3543800000000004,0.916231772704,1.8887262801453384
"Cc1ccc(NC(=O)COC(=O)[C@H]2CSCCS2)cc1
",2.32532,0.866133218009,2.8104156274443994
"CCN[C@@H](c1cc(C)cnc1N)C(C)(C)[NH+](CC)CC
",1.32612,0.7134230686640001,4.188755005643161
"CN(C[C@@H]1CCCO1)C(=O)Nc1ccc(Oc2ncccn2)cc1
",2.9116,0.905269847892,2.6884284023819043
"Cc1ccc(NC(=O)CNc2cc(C(N)=O)ccc2N2CCCC2)cc1F
",2.88382,0.723846062349,2.0758941804615034
"COC(=O)c1sc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)nc1C
",2.0573200000000003,0.8301893277,2.3553851052926014
"CC(C)OCC[C@@H]1CCCCN1C(=O)c1cnc(Cc2ccccc2)s1
",4.5437,0.6848147052789999,2.8653744065368656
"O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCCO3)c(Cl)c1
",3.6315,0.669668406555,2.0667914890548893
"Cc1cc(O[C@@H](C)C(=O)c2c(C)c(C#N)c(=O)n(C3CCCC3)c2[O-])cc(C)c1Cl
",4.13754,0.642444091101,3.4853326592131064
"COc1ccc(C(=O)NCCNC(=O)N2CCCC2)cc1
",1.2304,0.81123322728,1.7212336204321694
"COc1ccc([C@H]([NH2+]C[C@H](O)C(C)(C)C)C(C)C)cc1
",2.3627,0.8407810480869999,3.8688366618683
"CC[C@H](C#N)Oc1ccc(F)cc1[C@H](C)[NH3+]
",1.80958,0.85164136195,3.874593289575557
"C[C@H]1C(=O)N(C)CCN1C(=O)[C@H]1C=C(CN2c3ccccc3N[C@@H]2C)N=N1
",1.6719,0.887293788909,4.403497488292124
"CC(C)(C)C(=O)NNC(=O)c1cc2c(s1)CCCCCC2
",3.2142,0.770737098154,2.3584836734825667
"C[C@H](CNC(=O)c1ccc(Cl)c(N2CCNC2=O)c1)Cn1cc[nH+]c1
",1.5513,0.824714849,3.839679550866314
"NC(=O)C[NH+]1CCCN(CC2CCCCC2)CC1
",-0.3574,0.746045117778,4.068043348982281
"C=CCN(CCSc1ccccc1)C(=O)c1ccncc1Cl
",4.1555,0.541891790269,2.367982697846097
"CCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCOCC2)SC1=S
",3.99102,0.5383158229389999,2.5418679292780464
"C[C@H]1CCN(C(=O)c2ccc(OCC3CC3)nc2)[C@@H](C)C1
",3.131,0.8431821358670001,3.0218545363543097
"Cc1ccc(-n2nnc(C(=O)N3CCOCC3)c2CSc2nc(C)cc(C)n2)cc1
",2.74726,0.457307712175,2.5130183976755784
"CO[C@@H]1CCC[C@@H](OC(=O)c2csc(S(N)(=O)=O)c2C)C1
",1.81832,0.853793879259,3.566526491339556
"O=C(N[C@@H](CO)C(=O)[O-])[C@H]1CC(=O)N(CC(F)(F)F)C1
",-2.3758,0.623620646863,3.617637236837597
"COC(=O)CC1CCN(C(=O)CCc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)CC1
",3.93932,0.484490961667,2.80052231630113
"C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCc2cncnc2C1
",-0.1488,0.834553147109,4.158873921847492
"Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H]1CCCO1
",2.7271400000000003,0.762761304413,2.8214304065368663
"COCC[NH+]1CCC[C@H]1CNS(=O)(=O)c1cc(C)c(C)s1
",0.33694,0.773464544299,4.675826896197857
"Cc1ccc(S(=O)(=O)c2ccc(NNC(=O)c3ccc(C)c(C)c3)cc2)cc1
",4.20156,0.610955999696,1.9595992606389918
"COc1ccc(S(=O)(=O)N2CCC(c3n[nH]cc3C(=O)N3CCCCCC3)CC2)cc1
",3.0028,0.7538252375929999,2.5465291141469084
"COc1ncccc1C(=O)c1ccccn1
",1.7162,0.735468756985,2.020076234545657
"COc1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1
",3.2977,0.792833406746,1.9008239483010243
"CCNC(=O)c1ccc(CNC(=O)N[C@@H](C)Cn2cc[nH+]c2)cc1
",0.9398,0.715579117568,3.4649799925564366
"CCc1ncc(CN2CCN([C@@H](CC)CO)CC2)s1
",1.594,0.8681837610619999,3.008534065725927
"C[NH+]1CCN(C(=O)Cc2cccc(-c3nn4c(CC(=O)N5CC[NH+](C)CC5)nnc4s3)c2)CC1
",-2.3484,0.44843740022,4.190012960554885
"COC(=O)c1ccccc1C#N
",1.34488,0.590245886485,1.7694492537155302
"Cc1onc(-c2cccnc2)c1C(=O)NCCc1ccccc1
",3.01752,0.778033650861,1.9806598648222857
"CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@H](C)O
",1.8238,0.776763061503,4.06324882428475
"O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
",2.5645,0.473024277975,2.2839617509958132
"O=C([O-])CCN1CCC([NH+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1
",-1.4029,0.64799237086,4.377394444704302
"Cc1nc(C)c(C(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2)s1
",3.0032400000000004,0.93157113807,2.4269952699286943
"CCC(CC)c1cc(CNC(=O)Nc2cccc(NC(C)=O)c2)on1
",3.8583,0.687773057812,2.4035507966162037
"Cc1cc([C@H](C)NC(=O)N2CC[C@H](C(=O)[O-])[C@@H]2C)c(C)s1
",1.59584,0.929584229398,4.000314322710446
"CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](C)NC(N)=O
",2.228,0.8771658585459999,3.2451133577896614
"Brc1ccc2c(c1)N[C@@H]1CCC[C@@H]1C[NH2+]2
",2.2382,0.695717761911,4.584940870094078
"Cc1n[nH]c2ncc(NC(=O)NCc3ccnc(OCC4CC4)c3)cc12
",2.77182,0.628937171433,2.6370651817713533
"Cc1ccc2c(c1)C(=C1C(=O)OC(C)(C)OC1=O)C(=O)N2
",1.53682,0.44858588108,2.6667666973552464
"CCCC[C@H](C)[NH2+][C@H]1CC(C)(C)OC1(C)C
",2.4746,0.767785978352,4.671897685179952
"Cc1c(Cl)ccc2s/c(=N/C(=O)c3cccc(S(C)(=O)=O)c3)n(C)c12
",3.34622,0.6565019985239999,2.4521706931902165
"Cc1nn(C[C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Cl
",4.79694,0.438197818194,3.1465577978159316
"COc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(F)cc4)cs3)c2=O)cc1
",4.31652,0.419052867856,2.3966248024128407
"C[C@@H](CC(=O)N[C@H]1CCC[C@@H]1CO)Cc1ccc(Cl)cc1
",3.1859,0.835271552393,3.090585094735033
"CC(C)c1nn(C)c(Cl)c1C[NH+]1CCC(N2CCCC2=O)CC1
",1.3666,0.909605493429,3.9000900133584486
"COc1nn(C)cc1C(=O)N1CCC[C@H](C(=O)N2CC[NH+](C3CCCCC3)CC2)C1
",0.3407,0.782905277136,3.983560109024276
"Cc1cc(NC[C@](C)(O)CO)ncc1[N+](=O)[O-]
",0.45342,0.520594920072,3.1412127296829917
"CCCCN(C)C(=O)C(=O)NCC[NH3+]
",-1.3969999999999998,0.569086020706,3.2005982572098093
"Cc1n[nH]cc1C[NH+](Cc1ccc(F)cc1)C(C)(C)C
",2.2408200000000003,0.884047585467,4.158816628548558
"C[C@H]1CCCC[NH+]1CCCCNC(=O)c1cc(C(C)(C)C)[nH]n1
",1.6745,0.703834568626,4.390729779508749
"CC[NH+]1CCC[C@H]1CNC(=O)N1CCN(c2ccccc2F)CC1
",0.7245,0.8660338568449999,3.9297712637021918
"C=CCOc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1Br
",4.895,0.670547258737,2.4168172817630147
"C#CCN(CC#C)CCCS(=O)(=O)CC
",0.3796,0.603075766777,3.2128538880346853
"Nc1cc(Br)ccc1C(=O)Nc1c(F)cccc1F
",3.5618,0.808880678173,1.9293959849446372
"Cc1csc2nc(COC(=O)C(c3ccccc3)c3ccccc3)cc(=O)n12
",3.93972,0.468040548597,2.3575015617566777
"COc1cc(OC)cc(C(=O)Nc2cc(Br)ccc2Br)c1
",4.4811,0.7667719878300001,1.8908011801138684
"COc1cccc(C[C@]2(c3ccc(C)cc3)NC(N)=NC2=O)c1
",1.88612,0.909601234061,3.0081034356091685
"C[C@H]1OCC[C@H]1C(=O)Nc1cccc(CS(C)(=O)=O)c1
",1.5947,0.923950987367,3.091975994234048
"Cc1cc(C)cc(NC(=O)C[C@@H]([NH2+]Cc2ccccc2)C(=O)[O-])c1
",0.5141399999999999,0.7929308982800001,3.5131893766315354
"CC(=O)N1CCCc2cc(-c3cccc([C@@H]4C=CN=[NH+]4)c3)ccc21
",2.7539,0.904214790319,3.6271422485357516
"C[C@@H]1CCCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1
",2.2138,0.925762724156,2.8890342495980916
"CCc1ccsc1Cn1nnnc1CCl
",2.0841,0.7747428139620001,2.9521921527931845
"O=C1C[C@H](c2ccc(F)cc2F)[C@H]2C(=O)N=C(SCc3ccccc3Cl)N=C2N1
",4.066,0.763702357015,3.7824361897822207
"CC(C)(C)OC(=O)N[C@@H](CS)C(=O)CO
",0.3709,0.6290227176950001,2.909855218063356
"O=C(Cc1ccccc1)NCC(=O)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12
",3.0217,0.398668618037,2.0221025838596582
"CC(C)[NH2+][C@@]1(C(=O)[O-])CC[C@H](Sc2ccccn2)C1
",0.1867,0.8566347936650001,4.718800579232148
"CCCSC1=NC(=O)[C@H]2C(=N1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)cc1
",3.96152,0.7138218308059999,3.8325610819022966
"CC(C)(C)c1csc(C[C@H]2CCc3ccccc3[C@H]2O)n1
",4.2791,0.861136834711,3.2929481478275817
"COc1cc(N[C@@H](C)C(=O)Nc2cc(F)ccc2C)ncn1
",2.37182,0.887263904127,2.6088546752687893
"Cc1nc(N2CCN(c3cccc(C)c3C)CC2)c2oc3ccccc3c2n1
",4.62786,0.49064957486,2.3176075446626623
"O=C(CCCc1ccccc1)NNC(=O)c1csc(-c2ncccn2)n1
",2.384,0.652524214094,2.2334009469535387
"O=C(c1cccc(Cl)c1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
",4.1914,0.723434046542,2.8473806811090285
"COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1
",1.9162,0.757936880315,3.203885579585656
"Cc1cc(NCCS(C)(=O)=O)[nH+]c2ccccc12
",1.41882,0.918564013646,3.4784317336842223
"O=C([C@@H]1CCCN(c2ncnc3[nH]cnc23)C1)N1CCC(Cc2ccccc2)CC1
",3.0506,0.714838970213,2.996993698298862
"COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc(=O)c5ccccc5o4)ccc32)cc1
",4.1954,0.431883512934,2.326086678173942
"COc1ccc(CN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)C2CC2)cc1
",4.3596,0.428598308626,2.429634775443759
"CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)c3)nn12
",4.9915,0.402420297074,2.505565242063936
"O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1F
",3.1702,0.610111632312,2.2536884744365318
"CCCNC(=O)[C@@H](C)NC(=O)Nc1ccc(OC)cc1
",1.7314,0.7473575303389999,2.1289805446324745
"CC[C@@H]1CCC[NH+](Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)C1
",1.5157,0.676237216657,4.278448223564695
"COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)ccc1O
",4.63144,0.606205573853,3.2720414967140883
"CCN1CCC(C(=O)C(F)(F)F)=C1[O-]
",0.4153,0.674080627339,3.4809652010767533
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC[NH+]1CCCCC1
",-0.6244,0.680049925996,4.098883003788498
"C[C@@H]([NH2+]C[C@@H]1CCCO1)c1cc(F)ccc1O
",1.3347,0.8430423919140001,3.9843037037600886
"CCOc1ccc([C@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
",5.4121,0.464290994023,2.8070243569393387
"Cc1nccn1-c1ccc(NC(=O)c2cnc([C@@H]3CCCO3)s2)cn1
",3.1360200000000003,0.766959701997,3.166628911943209
"C[C@H](Oc1ccccc1Cl)C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
",3.9766,0.6556655845,3.0009144890674024
"COC(=O)c1ccc(Cl)c(-c2ccc(F)cc2C(=O)[O-])c1
",2.2962,0.817465475135,2.3506784382459363
"O=C1NCCN(C(=O)C[C@@H]2C=CCC2)[C@H]1c1cccc(F)c1
",2.1815,0.872851202913,3.2953703692161795
"COC(=O)c1ccc(S(=O)(=O)NC2CC[NH+](C3CC3)CC2)cc1
",-0.0388,0.760146996365,3.306382080666141
"Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1
",1.0145,0.381165810823,2.640455009141359
"COC[C@H](C)CNC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",0.2669,0.701583550177,3.6572925666007854
"OC[C@@H]1CCC[NH+]1[C@@H]1CCOC2(CCSCC2)C1
",0.4708,0.78254532214,5.972468034976405
"CC(C)NC(=O)[C@@H]1SC(=S)n2c1nc(=O)c1cc(Br)ccc12
",2.6045,0.786230723142,3.5024033511830384
"O=C(Nc1ccccc1)Nc1cnc2c(C(=O)NCc3ccco3)cccn2c1=O
",2.8615,0.470054866575,2.330173236982221
"CCC[NH2+][C@@H]([C@@H]1COCCO1)[C@H]1CCc2cccnc21
",0.8688,0.882008941232,4.600572784687782
"COCC[C@H](C)C(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1
",3.3123,0.853893657168,2.7333081578268885
"Cc1cc(S(=O)(=O)NCCC[NH+]2CCCC2)c(F)cc1F
",0.62032,0.769448912835,3.6981253180449016
"Cn1cc(C(=O)Nc2cccc(OCCCC#N)c2)c(-c2ccccc2)n1
",4.02198,0.622294544619,2.1412129440865417
"O=S(=O)(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc2ccccc2c1
",3.3067,0.928567376981,3.658508195665828
"CCN(C(=O)CSc1cc(C#N)ccn1)[C@H](C)c1ccc(F)cc1
",3.79418,0.726217048997,2.8663322009713745
"Cc1ccc(C)c(OCC2=C[C@@H](C(=O)NC[C@H]3N=NC4=C3CCC4)NO2)c1
",2.85814,0.802621208807,4.295355983165838
"C[NH+](Cc1cccc(OC(F)(F)F)c1)[C@H]1CCCC[C@@H]1O
",1.9034,0.896195276522,4.219666473146218
"C[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H](C)c1ccccc1
",0.5545,0.8684521835369999,3.1489617528326277
"COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1
",4.73524,0.556618257197,2.2711213317776355
"Cc1nc(Br)ccc1NC(=O)COc1ccc(C=O)cc1
",2.98252,0.659033768935,2.1768929033526394
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cccc(F)c1)c1cccc2ccccc12
",1.9194,0.595996342169,3.21119980740286
"Cc1ccc(-c2ncco2)cc1NC(=O)NC[C@H](C)[NH+]1CCC[C@H](C)C1
",2.47482,0.7691707496879999,4.364691348558095
"C[C@H](NC(=O)c1ccc(Cl)o1)c1nc(-c2ccc(F)cc2)no1
",3.6131,0.7671930415279999,2.737617755135796
"CC[NH+]1CCN(c2ncc3c(n2)CN(c2ccccc2)C3=O)CC1
",0.3618,0.905592412677,3.4680578589350737
"CCc1nn(C)cc1CNS(=O)(=O)c1cc(OC)c(OC)cc1C
",1.78662,0.826351450016,2.4380351708539223
"CC[NH2+]CC/C=C/c1cccc(OC(F)(F)F)c1
",2.5718,0.7797536138060001,3.307464964453453
"CCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
",3.2941,0.6322111277579999,1.9373390761793663
"CCc1ccccc1-n1cc([O-])c(C(=O)N2C[C@H]3CCCC[C@@H]3C2)n1
",2.7705,0.859465069167,3.502547973480791
"Cc1ccnc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1
",1.0339200000000002,0.924895223178,3.2520374897925763
"O=C1CCc2cc(S(=O)(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)ccc2N1
",2.9707,0.8433995899850001,3.2387328397015267
"COc1ccc(NCC(=O)NNC(=O)c2sc(C)nc2C)cc1
",1.6416400000000002,0.729205789325,2.090748186435372
"COc1ccccc1[C@H](C)CC(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1
",4.0526,0.8051164681199999,2.8101583884528587
"Cc1c(NC(=O)CC2CCCC2)c(=O)n(-c2ccccc2)n1C
",3.00322,0.933272387784,2.1009833232696917
"CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)C2CCOCC2)C1=O
",2.6196,0.758096286979,2.9615123940628543
"O=C(NCc1nnc2n1CCC2)N[C@H]1CCOc2ccccc21
",1.5473,0.908947808748,2.8759487262461345
"CC(=O)c1cc[n+]([C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",3.6832,0.664215072305,2.8295033511830385
"COc1ccc(Cl)cc1/N=C(\[S-])Nc1cccc(C)c1
",4.30352,0.499675146416,2.670771289896932
"Cc1occc1C(=O)NCC(=O)Nc1c[nH]cc(Br)c1=O
",1.40732,0.780220531822,2.727619747753124
"C[C@@H]1CCC[C@@H]([C@H](O)[C@@H]2CCOC3(CCOCC3)C2)C1
",3.1494,0.833736713643,4.526696962500191
"Cc1ccccc1[C@H]1CN(C(=O)CCn2cc[nH+]c2C(C)C)[C@@H](C)CO1
",3.11272,0.815747706875,4.160110130877397
"C[C@H]1OCC[C@@H]1C(=O)NCc1cccc(NC(=O)N2CCCC2)c1
",2.3555,0.8904203242700001,2.9818916650399845
"CO[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc2c1CCCC2
",2.5777,0.83521327838,3.0145003606921588
"CC(=O)N1CCC(C(=O)NCC[C@H](C)c2ccccc2)CC1
",2.5549,0.906677443047,2.3316224578827907
"Cc1ccccc1C(=O)NCC#CC[NH+](C(C)C)C(C)C
",1.42992,0.797447959327,3.3044330941163795
"CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C(=O)CCC6)ccc1c23
",4.8859,0.447692994202,2.6933911272311803
"CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1c(C)nn(C)c1C
",2.37394,0.6897421769259999,2.4606209449817094
"C(/C=C/c1sc(N2CCCC2)nc1[NH+]1CCCC1)=C1/SC(=[N+]2CCCC2)N=C1N1CCCC1
",3.354,0.653136914094,4.370678807635882
"O=C(c1ccc[nH]c1=O)N1CCN(c2ccc(-c3noc(C4CC4)n3)c[nH+]2)CC1
",1.0788,0.719812781846,3.2854566797629845
"CS(=O)(=O)CCSCc1cc(=O)n2cc(Cl)ccc2n1
",1.6257,0.7849911238259999,2.568267403783046
"COc1ccc(C)cc1[C@@H](C)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
",3.61512,0.7206557610959999,2.5780677723493035
"CNC(=O)Nc1ccccc1N1C[C@H](C)O[C@H](C)C1
",2.0515,0.8622936534190001,2.8077805502045727
"NC(=O)[C@H]1CCC[C@H]1NC(=O)C1=Cc2cc(F)ccc2OC1
",1.3717,0.894196496911,3.287823506401573
"CN(Cc1nc2ccccc2s1)C(=O)C[NH+]1CCC[C@H]1c1cccn1C
",2.0132,0.751366833986,4.226178919075502
"O=C(Nc1nc2c(s1)CN(C(=O)C1CC1)CC2)[C@@H]1CCCO1
",1.5553,0.925262912128,2.9303890654687543
"COc1ccc([C@]2(C)NC(=O)N(/N=C/c3c(C)nn(-c4ccccc4)c3C)C2=O)cc1
",3.29884,0.5007600855759999,2.9536396657684403
"COc1cc(Cl)ccc1C(=O)N[C@@H](C)c1ccc(F)cc1
",3.9787,0.895322823084,2.1204740123064347
"Cc1cccc([C@H]2CCCN2C(=O)NCc2cccc(CO)c2)c1C
",3.84244,0.861740584823,2.562990060075416
"CN1CC2(CC[NH+](C3CCN(c4ccc(F)c(F)c4)CC3)CC2)CC1=O
",1.4608,0.869253092157,4.2024720614225215
"CCOC(=O)c1noc2nc(C)nc(NCCC3=CCCCC3)c12
",3.40532,0.628034366264,2.769747185260922
"COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1OC
",3.6062,0.8204258697460001,1.6932950392460242
"CSc1ccccc1[C@H](Cl)[C@@H](C)c1ccncc1
",4.8871,0.557854290096,3.2074882945177823
"CCn1ccnc1/C=C/C(=O)N[C@H]1[C@@H](C)[C@H](OC)C1(CC)CC
",2.8721,0.7802578942899999,4.328414046680683
"N#Cc1ccc(OCCC[NH+]2CCC[C@@H](Cn3cncn3)C2)cc1
",0.91378,0.779774959191,4.193172309441509
"COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1cccc(F)c1
",1.8443,0.7355384280380001,1.9212378582502223
"CC[NH+]1CCN(C2=NC3(CCCC3)[C@H](C#N)C(O)=N2)CC1
",-0.014519999999999996,0.733413919647,5.482885146886272
"Cc1nc(C)c(CC(=O)Nc2ccc(F)cc2C)c(=O)[nH]1
",2.01546,0.911855485316,2.2666201386507936
"C#CCNCC(=O)N(C)Cc1ccccn1
",0.2628,0.581887349039,2.471431552271408
"CC(C)Cc1nnc(NC(=O)C(=O)NC[C@@H]2CCN(c3ccccc3)C2)s1
",2.3178,0.744069257861,2.7794661955945426
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cccc(Oc2ccccc2)c1
",3.2217,0.654470577939,3.5511206248498617
"Cc1cc(C)cc(CS(=O)(=O)CCC[C@@H](C)[NH3+])c1
",1.62884,0.8610252908179999,3.3698954199881967
"CSc1ccc(NCc2ccc(CO)o2)cc1F
",3.245,0.8032253961270001,2.373722213322232
"COc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1OC
",1.7352,0.696107730185,2.2000954669458728
"COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)Nc1c(C)nn(C(C)C)c1C
",2.7900400000000003,0.814493965877,4.4212323460003455
"CCc1onc(C)c1NC(=O)c1ccccc1[N+](=O)[O-]
",2.70592,0.6797237008050001,2.3410646065802485
"Cc1[nH+]ccn1CCCCn1cnc2cccc(Br)c2c1=O
",2.5634200000000003,0.653980342436,3.3796200604834614
"CSCC[C@H](NC(=O)CC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-3.071,0.581216985727,4.350677330204201
"NO[S@@](=O)c1ccc(/N=C/C=C/c2ccccc2)cc1
",3.0152,0.671212959437,3.2538687336848025
"Cc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(C)c1
",2.74784,0.890142950252,3.122902333195629
"COC(=O)[C@H]1CN(C(=O)c2cscn2)C[C@@H]1c1ccc(F)cc1
",2.311,0.809634923547,3.1354439954850823
"CCn1c(C[C@H](O)c2ncccc2C)nc2ccccc21
",3.03572,0.79049433074,2.7094428451976817
"NC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2)n1
",1.8228,0.8281848088510001,2.089489884460264
"CC(C)[C@@H](C)NC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",1.0289,0.758213121529,3.599477709797624
"C[C@@]1(C(=O)NCc2ccccc2)CCC(=O)N1Cc1ccccc1Cl
",3.5375,0.8694964097490001,2.5911192041707576
"CCOC(=O)N1CCC([NH2+]C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)CC1
",0.5703,0.754973799209,3.9533713469485674
"Cc1nc(CC(C)C)c(NC(=O)N[C@H](CO)c2ccc(Cl)cc2)s1
",4.158519999999998,0.6894679648909999,2.9826869238604257
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
",4.63,0.582653444859,3.008650889594604
"CC[C@H](C)c1ccccc1NC(=O)c1snnc1C
",3.61232,0.90335212815,2.6257627546470697
"Cc1nc(CN(C)[C@H](C[NH3+])c2cccc(C3CC3)c2)cs1
",2.74392,0.8867751823090001,3.401063510125975
"COC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
",3.5521,0.333811272622,2.322522390022796
"Cc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)[C@H](c3ccco3)C2)cc1
",3.11042,0.601498935068,3.065794652706674
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1
",2.5795,0.855416109308,2.898732560383019
"COCCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCc3c2cnn3C)cc1
",1.1522,0.6971816645829999,2.787365672433493
"CC1([C@H]([NH3+])Cc2nc3ccccc3s2)CCCC1
",3.0296,0.896207391416,3.4454936448402678
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cc([N+](=O)[O-])ccc1Br
",0.9578,0.601344238575,3.5981090390549983
"CCCCS(=O)(=O)NCC(=O)N1CCO[C@@]2(CCc3ccccc32)C1
",1.4064,0.834487100715,3.583007540528902
"CC[C@H](NS(=O)(=O)c1ccc(C)cc1)c1cccs1
",3.48612,0.897240145532,2.4066957009460523
"O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
",0.0567,0.601880217654,3.1913067805254745
"O=c1[nH]cnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-]
",2.7285,0.666862469997,2.4749078192641623
"CNC(=O)c1cc(N(C)C(=O)Cc2csc(C(C)(C)C)n2)ccn1
",2.4007,0.922572084035,2.671276827658657
"CC[C@@H](C)CN(C)C(=O)NCCc1csc(C(C)C)n1
",3.4965,0.818224197564,2.9794265586184885
"Cc1ccc([C@H]2CSCCN2C(=O)NCc2ccsc2)o1
",3.64922,0.913209461202,3.1998094908471137
"C[C@H](NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cccs1
",1.617,0.763715403795,4.484191440113552
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1cnc([C@H]2CCCO2)s1
",2.95882,0.890525439846,2.920892246895601
"O=[N+]([O-])c1cccc(-c2nnn(C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)n2)c1
",2.2885,0.6790330320899999,5.074693171261003
"O=C(c1ccccc1)C1CCN(C(=O)CSc2nncs2)CC1
",2.7517,0.611322613177,2.228338624868208
"CSc1ccc([C@@H](C[NH3+])[NH+]2CCCC2)cc1
",0.3702,0.746142449042,4.880329807137255
"COC(=O)c1sc2nc(C)nc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)c2c1C
",4.80984,0.240051427392,3.305675582546064
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
",4.2534,0.34911146214100003,1.9320418942925368
"C#CCOC(=O)c1ccc(COc2ccc(C#N)cc2)o1
",2.52028,0.620753772665,2.3524059281244782
"C[C@@H]([NH2+][C@@H]1CCCN(Cc2ccccc2)C1=O)c1cnn(C)c1
",1.2357,0.913438517843,3.78845381797029
"CCc1nn(C)cc1C(=O)N1CCC[C@H]2CCCC[C@H]21
",2.7773,0.8272501558769999,3.192868301926355
"CC(=O)Nc1ccc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2c1
",5.0978,0.469303362464,1.9085308555871592
"CCc1ncc(CN(C)C(=O)c2c[nH]nc2-c2ccc(OC)cc2)s1
",3.3764,0.7207437460930001,2.7537192751798933
"Cc1sc2nc(CS[C@H](C)C(=O)NC(C)(C)C)[nH]c(=O)c2c1C
",3.13784,0.8734555995469999,3.0184060216989934
"C[NH+]1CCc2c(c3ccccc3n2C#Cc2ccccc2)C1
",2.0694,0.609076046113,3.9527118718930967
"Cc1nc(CC(CO)(CO)Cc2ccccc2)sc1C
",2.51614,0.8584210840500001,2.6357133228639658
"N#Cc1ccc(CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1
",2.32888,0.782538894445,2.101365047077106
"C[C@@H](C[NH+]1CCCCC1)[NH2+][C@@H]1CCCS[C@@H]1C
",0.2912,0.760473797496,6.103538029801722
"CC[C@H]1SC(=S)N(CCC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O
",3.9609,0.7624101206880001,2.7610087357984234
"CC[NH2+][C@@H](C)c1cccn1Cc1ccc(Br)cc1F
",3.0823,0.861528408262,3.688353175546924
"C[C@@H](O)[C@@H](NC(=O)CSc1ccncc1)C(=O)[O-]
",-1.2108,0.6624763262560001,3.3921921083510087
"O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
",1.9964,0.310417622278,3.9522940320770896
"Cc1ccc2ncc(C(=O)N[C@@H](CC(N)=O)C3CCCCC3)c(=O)n2c1
",1.55702,0.855285431534,2.9787057953672136
"O=C1Cc2cc(C(=O)CSc3nnc(-c4ccncc4)o3)c(Cl)cc2N1
",3.2546,0.521807648718,2.608211643309815
"C[C@@H]1CCCC[NH+]1Cc1cc(=O)n(C)c(=O)n1C
",-0.9587,0.773559512025,4.596437320281933
"C[C@H](CS(C)(=O)=O)[NH2+][C@H]1CCOc2c(F)cc(Br)cc21
",1.4083,0.884738797456,4.387211891669944
"C[NH+]1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
",1.1676,0.772082115809,4.530490818379758
"CC(C)C[C@H]1NC(=O)N(CC(=O)N[C@H](C)C(C)C)C1=O
",1.1136,0.7261711623810001,3.0984863492636325
"CC(=O)c1cccc(NC(=O)N2CCC(C(=O)N(C)C(C)C)CC2)c1
",2.9999,0.844157075103,2.1142268017875026
"O=C1COc2ccc(S(=O)(=O)Nc3ccccc3F)cc2N1
",1.9574,0.909519502953,2.104680429147054
"C[C@H](NC(=O)NCc1ccc([N+](=O)[O-])cc1)[C@@H](C)CO
",1.4109,0.5469263779510001,2.8759683019263567
"CS(=O)(=O)N1CCC(C(=O)Nc2ccc3ccccc3c2)CC1
",2.4499,0.938307278387,1.8475028498969104
"O=C(Nc1ccc(CSc2ncn[nH]2)cc1)c1sc2c([N+](=O)[O-])cccc2c1Cl
",5.1256,0.232002243124,2.572131093903062
"NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CC1)C(=O)[O-]
",-2.5025,0.590293992607,3.2590637093846686
"O=[N+]([O-])c1ccc(C[NH2+]Cc2cccc(Br)c2)cc1
",2.6209,0.677312427075,2.9457233024988767
"CN(CCCNC(=O)c1cnns1)c1ccccc1
",1.7944,0.8231193153219999,2.3246495029650767
"CCCCC[C@H](C)N1CC(=O)N2CCCC[C@@H]2C1=O
",2.1785,0.717876160403,3.12221102915958
"O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CCCN1C(=O)C1CC1
",3.2111,0.9095992923,2.6420274592778075
"Fc1cnc(Cl)nc1NC[C@@H]1C[C@H]2CC[C@@H]1C2
",3.1172,0.832718005678,4.230103723149827
"CCc1nn(C)cc1C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
",2.9859,0.7493832551299999,2.979581339892155
"C[C@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1S(C)(=O)=O
",1.1817,0.835392109208,2.6921841204138084
"O=C(CCC1CCCCC1)NCCN1CCN(C(=O)c2ccsc2)CC1
",2.9826,0.78679987807,2.222613699989976
"CCC[C@@H]([NH2+]CC)c1cc(F)c(C)cc1F
",2.69772,0.7941597904350001,3.9215019934948816
"COc1ccc2nc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3)cn2n1
",5.1755,0.384791583557,2.3353287535662406
"C#CCOc1ccc(C[NH+]2CCC3(CC2)OC[C@H](C)O3)cc1
",1.0089,0.854446184838,4.7609167586408585
"C[C@H](CNC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1ccccc1
",1.5426,0.876622848019,3.326595613734568
"O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
",4.9352,0.5505051044470001,2.0445898574485515
"CCCNc1nnc(SCC(=O)Nc2ccccc2C)s1
",3.39922,0.749624737171,1.9959805435090927
"CN(C(=O)c1ccc(Br)cc1N)[C@@H]1CCS(=O)(=O)C1
",1.2904,0.8272124410609999,2.8440063130864104
"O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1cccc(Cl)c1
",4.0967,0.621750280184,3.225114163843456
"CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
",3.7782,0.7372835371809999,2.2219016091751094
"CC1CCC2(CC1)NC(=O)N(NC(=O)CCC1=c3ccccc3=[NH+]C1)C2=O
",-1.1368,0.617464809182,4.001892769021117
"Cc1cc2c(NC[C@H]([C@@H]3CCOC3)N3CCOCC3)ncnc2s1
",2.14892,0.8965431638660001,3.532385093840212
"C[NH+](C)Cc1cccc(NC(=O)NCc2ccc(S(C)(=O)=O)cc2)c1
",1.0563,0.728548017991,2.6968953833338336
"CSc1ccccc1-c1nnc(NC(=O)c2ccc(C)cc2)o1
",4.01922,0.707598007226,2.0911334792675405
"C=CCOC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@]12C(C#N)=C(N)Oc1ccccc12
",0.34138,0.552320745519,3.938946233759164
"O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1
",1.557,0.510612243707,3.1588195104746277
"Cc1cccc(NC(=O)[C@@H](C)N2C(=O)/C(=C/c3cccs3)SC2=S)c1
",4.28492,0.601470098299,2.7587976037992985
"CC[NH2+]Cc1cc(CN2CCOCC2)ccc1OC
",0.6107,0.8341525866089999,2.8822441882797616
"O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc([N+](=O)[O-])cc1Br
",3.2571,0.564816426134,2.0320128039432834
"CC(=O)Nc1ccc(CC(=O)NC[C@H](O)c2ccco2)cc1
",1.6303,0.762509803955,2.472531639024231
"O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccco3)CO[C@H]12
",2.9461,0.682406957342,3.590235297483167
"COc1ncccc1C(=O)NCc1ccco1
",1.6132,0.876950238989,1.946898920930039
"CCOc1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC
",4.1114,0.71668694771,1.9201095377215989
"Cc1ccc(C)c(N2CC[NH+]([C@H](c3ccc(Cl)cc3)c3nnnn3C(C)C)CC2)c1
",3.01874,0.674935559843,3.823637013159812
"Cc1ccc([C@H](CNC(=O)[C@@H]2CSCN2C(=O)CC(C)(C)C)[NH+](C)C)cc1
",1.63452,0.7803985539470001,4.035411661207503
"O=C(C[NH+]1CCN(Cc2nc3ccccc3s2)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",1.3452,0.6675619617899999,3.9403022893944017
"COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21
",2.7798,0.7264507048630001,4.037019612693306
"Fc1cc(N[C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)ccc1Br
",2.8946,0.8704531891439999,4.420536763684913
"COc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",3.2981,0.540756284978,4.545945031897592
"COc1ccc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)cc1OC
",2.8227,0.70584957609,2.9295076944525182
"COC(=O)CCN1CCN(c2ccc([N+](=O)[O-])c(C)c2)[C@@H](C)C1
",1.97682,0.471287923224,2.7546274592778097
"C[C@H](c1ccccc1Cl)N(C)c1cccc(F)c1C(=O)[O-]
",3.04,0.861984109175,3.0394228047118528
"COc1ccc(-c2onc(N)c2Br)c(OC)c1OC
",2.7121,0.924641201454,2.612195097370672
"Cc1nn(C)c2sc(C(=O)N(CC[NH+](C)C)Cc3cccc(Cl)c3)cc12
",2.38352,0.701028113644,3.2090891048482755
"NS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cc3cccc(Cl)c3o2)C1
",2.2269,0.914287119715,2.9505450073547297
"CCc1cccc(CC)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
",4.41984,0.817106451727,2.5621404173727638
"CCCC1=NN=C2OC(N)=C(C#N)[C@@H](C3=C(C)NN(c4ccccc4)[C@@H]3Cl)[C@H]12
",3.3747800000000003,0.588463294775,4.411480288254056
"COc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCCCCC2)c1
",1.8262,0.889675035821,3.6761946917113857
"C[C@H]1CC(C(=O)Nc2scnc2-c2ccccc2)C[C@H](C)O1
",3.9522,0.900614840527,3.2032406988865088
"CN(CCc1ccccc1)c1nc([C@@H]2CC(=O)N(Cc3ccccn3)C2)cc(=O)[nH]1
",2.3599,0.655487522105,3.206803628856488
"CC[C@H](C)[C@H](C[NH3+])Cc1ccccc1F
",2.2724,0.773454090265,3.5217753063894914
"C[C@@H]1C[NH2+][C@H](C)[C@H](c2ccc(Cl)cc2)O1
",1.7517,0.78181797825,4.302634865038238
"COc1cc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc(OC)c1
",3.74184,0.6309488001820001,2.3214312133017163
"O=C(CSc1nnnn1C1CCCC1)N(CC1CC1)c1ccccc1
",3.3235,0.6986078421349999,2.3961513415507216
"O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(-c2cnco2)c1
",2.8882,0.614168292682,2.2646546081471364
"CCC1(CC)CCN(c2nnc(C)c(C)c2C(N)=[NH2+])C1
",0.57434,0.6342082196600001,3.477869641545285
"C[C@@H](C1CC1)N(C)C(=O)C[C@H]1C[NH2+]CCO1
",-0.4044,0.7363889097290001,4.651828254610524
"CCC[NH2+]Cc1sc([C@@H]2CN(CC)CCO2)nc1C
",1.3181200000000002,0.810162249804,4.219631501623364
"O=C(CN1CCN(c2ccccc2)C1=O)Nc1cccc2cccnc12
",3.1155,0.7790737748109999,2.0722262505972644
"CCC[NH2+]Cc1cncc(O[C@@H]2CCC[C@@H](C)C2)n1
",1.9075,0.803351182828,4.302259631877616
"O=C([O-])c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
",0.1683,0.597663746136,2.481499851335494
"C[C@H]1[NH2+]C[C@@H](c2cc(F)ccc2F)O[C@@H]1C
",1.3765,0.7799203132699999,4.480649022781455
"Nc1cccc(Oc2ncc(-c3ccc(F)cc3)cn2)c1
",3.6572,0.724367922632,2.041366949562056
"CC[NH+]1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1
",-0.9322,0.756355074703,3.2116802956288146
"CN(C)C1CC[NH+]([C@H]2CCCC[C@H]2O)CC1
",-0.1012,0.7105931368189999,4.816159443421712
"COc1ccc(F)cc1CS(=O)(=O)[C@@H](C)C(=O)N1CCCCC1
",2.1501,0.824578472136,2.6515483383986886
"CN(C)C(=O)CN(C)c1nc2cc(N)ccc2o1
",0.9344,0.829942449227,2.6111124432603603
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C[C@@H]1C=CCC1
",3.50644,0.506761897012,2.9501480970800262
"CCOc1ccc(NC(=O)CSc2nc3nc(N4CCCC4)sc3c(=O)n2C)cc1
",3.1197,0.435664587693,2.4115550703052744
"CCCOC(=O)c1cccc(CC(=O)OC)c1N
",1.5511,0.640021276213,2.0575545154738624
"N#CCCn1cc(CN2CCO[C@@H](c3cccc(O)c3)C2)c(-c2ccccc2)n1
",3.74288,0.676115743688,2.972259214160042
"O=C(CCn1nnc(-c2ccc(Br)cc2)n1)Nc1ccc(F)cc1
",3.2705,0.713949474471,2.0297124026522257
"C=C(C)C[NH+](CC)CC(=O)Nc1ccccc1[N+](=O)[O-]
",1.0142,0.450066534572,3.806723994515924
"Cc1cc2nc3c(cn2n1)C(=O)CCC3
",1.55672,0.655374554366,2.6684071796268127
"CC(C)c1cc(NC(=O)CN2CCOCC2)on1
",1.0687,0.880641126587,2.326781036851644
"COC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1C
",1.05724,0.667130564119,2.5383811608374653
"COc1cccc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)c1
",3.4012,0.8503435891600001,2.4285440067775093
"Cc1nnc(SCC[C@H]2CCC[C@]2([NH3+])C(=O)[O-])o1
",-0.6090800000000001,0.745994996895,4.634135932526831
"COc1ccc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)cc1I
",4.1099,0.644298169744,2.441602384019077
"C[C@H](Nc1ccc2c(c1)oc(=O)n2C)C(=O)NC(=O)NC1CCCCC1
",2.0904,0.77740624267,2.839157428665421
"O=C1C[C@@H](C(=O)N2CCN(C(=O)C3CCCCC3)CC2)CN1Cc1ccccc1
",2.2862,0.7846450535870001,2.5439839265065167
"C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)[NH+]1CCC[C@@H]1c1ccsc1
",2.005,0.732317718915,4.122140746617862
"Cc1ccc2nc([C@H]3CCCN3C(=O)c3ccncc3F)[nH]c2c1
",3.3827199999999995,0.770555942645,2.7738141357789416
"COc1ccc(NC(=O)COc2coc(C[NH+]3CCCCCC3)cc2=O)cc1
",1.6248,0.761104785013,3.2313442967994144
"N#Cc1ccccc1/C=C/C(=O)N1CCCSc2ccccc21
",4.10048,0.753157399721,2.459259405580033
"Cn1c(=O)c2cc(C(=O)N[C@H]3CCOc4ccccc43)cnc2n(C)c1=O
",0.8858,0.737768976865,2.816282271623777
"COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1ccccc1Cl
",4.8571,0.7666546551819999,3.203785032655226
"O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCc2ccccc2C1
",3.5882,0.467409146514,2.4272789945209183
"C[C@@H](C#N)C(=O)NC[C@]1(C)CCCO1
",0.8313799999999999,0.7384561593760001,3.8220160881784717
"CCOc1ccc(NC(=O)NCC[C@H](O)C(C)(C)C)cc1
",3.0039,0.7471587777420001,2.443217136695658
"CCN(Cc1noc(C2CC2)n1)C(=O)c1cc(C)ccc1F
",3.05682,0.841614779518,2.371397001575156
"CC(C)[C@@H]1C[C@H](CO)OC1=O
",0.5664,0.6088656143150001,3.545057882619946
"C[n+]1noc([O-])c1[C@@H]1NC[C@@H](C(=O)[O-])S1
",-2.9738,0.5632604929680001,5.78627999682101
"N#Cc1cc(Cl)nc(NNC(=O)c2cccc(-n3nc([O-])ccc3=O)c2)c1
",0.98308,0.514716463195,3.0200415488825567
"CSC1=NC(=O)[C@H]2C(=N1)N=C1CCCC([O-])=C1[C@H]2c1ccc(C)cc1
",2.60542,0.77711541518,4.36275953902792
"C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)Cc1ccccc1Br
",3.2895,0.8472386401340001,2.5422418127215
"CCC(=O)c1ccc(OC[C@H](O)C[NH+]2CC[C@H](C)[C@H](O)C2)cc1
",0.3046,0.6464749500110001,4.450883096285244
"COCCOc1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1
",2.5912,0.610300664521,2.990257817575799
"CC(=O)N[C@H](CC(=O)[C@H](C#N)c1nc(C(C)C)cs1)c1ccc(C)cc1
",4.0187,0.770365357395,3.3797442928566497
"C#CC[C@@H](C)OC(=O)c1ccc(-n2cccc2)nc1
",2.4409,0.621312514038,3.086108424700287
"CNC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCCC2
",3.8434,0.6907005101450001,2.220347820311112
"O=C(CNc1ccccc1)Nc1cccc(OCc2ccccc2)c1
",4.3162,0.649352926776,1.6002221301475377
"CCn1nc(C)c(NC(=O)N[C@H]2CC[NH+](Cc3ccccn3)C[C@@H]2C)c1C
",1.52984,0.7530535987070001,4.345963075336656
"C=CC[C@]1(CO)CCCN(C(=O)CCC(F)(F)F)C1
",2.5061,0.7845421175689999,3.309136629828491
"OCc1ncoc1C[C@H]1CCCO1
",0.8884,0.767177282057,3.5420156954221116
"COc1cc(C[NH2+][C@@H](C)Cn2cnc(C)c2C)ccc1O
",1.36624,0.853369039629,3.7278119433409183
"Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@H]4CC(=O)NCc2ccc(F)cc2)c1
",3.38302,0.463406055924,2.9892305323788406
"Cc1nn(-c2ccccc2)c(C)c1[C@@H](NCC#N)C(F)(F)F
",3.20572,0.869203747701,3.154294889644577
"CCc1ccc([C@@H]2COCCN2C(=O)[C@H]2CCO[C@@H]2C)o1
",2.1669,0.8596040763680001,3.8775920699631934
"C[C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)CCO1
",2.8864,0.723193239789,2.529464666118168
"CCc1ncc(C[NH+](C)Cc2ccc(C)s2)s1
",2.29032,0.881139628605,4.255680229682992
"CN(C[C@H]1C(=O)C(C)(C)OC1(C)C)C1CC[NH+](C)CC1
",0.368,0.8304015337899999,4.8936026108681245
"CC(C)c1nnc2n1N=C(c1cc3ccccc3o1)CS2
",3.5058,0.709802486892,2.8129064199277547
"O=C(Nc1cccc2ncccc12)c1sccc1-c1ccccc1
",5.2156,0.538880571622,1.91157364906044
"O[C@@H](CNCc1cccnc1)c1ccco1
",1.4978,0.805778409369,2.6017137393937144
"COCC[C@H](NC(=O)N1CCN2C(=O)NC[C@H]2C1)C(=O)[O-]
",-2.4396,0.619103445892,3.7953117768344606
"C[C@@H](NC1=NC=NC2=NC=N[C@@H]21)c1ccccc1Cl
",2.24,0.884621724649,3.997767603905588
"COc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O
",1.6662,0.428076293797,3.174441340449688
"CC[C@H]1CC[C@](C[NH3+])([C@]2(O)CCO[C@H](C(C)C)C2)C1
",1.9909,0.8248668396179999,4.915085813433562
"C[C@H]1Cc2ccccc2N1CC(=O)N(C)CC(=O)NCc1ccco1
",1.8054,0.876237514569,2.7350567989703247
"CCN(CC)C(=O)C[NH+]1CCC2(CC1)OCCO2
",-0.7234,0.754630585736,4.476421664332087
"CC[NH2+][C@@H]1CC[C@@H](Oc2ccc(C)cc2)C1
",1.87822,0.828642431813,3.8755835905789016
"CCOC(=O)CSc1nc(C2CC2)ns1
",2.0707,0.588565200298,2.6539990528698496
"C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1nncs1
",0.6389,0.8219951220939999,3.03840370376009
"CCN(CC)C(=O)[C@H](C)[NH2+][C@@H](CO)C(C)C
",-0.1764,0.659328047939,4.350144509087752
"COC(=O)CNC(=O)CCc1c[nH]c2ccc(C)cc12
",1.69812,0.821632636986,2.026146289896932
"COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
",5.2576,0.34429281071400003,2.183376651503112
"CN(c1ccsc1C(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
",4.1991,0.5816862672349999,2.1736729779635398
"Cc1cc(-c2nnc(C[NH2+][C@@H]3CCCC[C@H]3C(C)(C)C)o2)c(C)o1
",3.61474,0.904634041043,4.2555791107545575
"CC[C@]1(C(=O)[O-])CCN(C(=O)N(C)CCc2cccs2)C1
",1.1944,0.830722721388,3.459478256338265
"C[C@H](CCNC(=O)NC[C@@H]1CCC[C@H](O)C1)c1cccc(C(F)(F)F)c1
",4.0493,0.679808075862,3.2972760159177623
"CCOC(=O)c1[nH]ncc1C[NH+](C)[C@H]1C[C@@](C)(OC)C1(C)C
",0.8047,0.775305774907,4.79527630476211
"CCOC(=O)CC[C@H](C)NC(=O)Nc1cccc(Cl)c1
",3.1933,0.780887037423,2.31009578938772
"O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)c1cc(Cl)c2c(c1)OCO2
",3.1616,0.7400907329809999,2.3155821700372883
"C=CC[C@]1(O)CCO[C@](C)(CC)C1
",2.2727,0.683110183343,3.9730010477525344
"Cn1cc(CC[NH2+][C@H]2CCOC2)cn1
",-0.6851,0.723088366089,4.398890598450146
"Cc1ccc(NC(=O)c2ccc(N(C)C)nc2)c(Cl)c1
",3.36172,0.924366923298,1.9276385925942328
"COc1ccc(C[S@](=O)CCC(=O)Nc2ccccc2)c(Cl)c1
",3.6261,0.8069792586139999,2.5582227255499963
"O=S(=O)(NCC#CCOc1cccc(Br)c1)c1cc(F)ccc1F
",3.088,0.753482584603,2.456773102497481
"C[C@@H](Cn1c(=O)oc2ccccc21)NC(=O)c1ccccn1
",1.808,0.801972950486,2.6263539006335885
"C[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1ccccc1
",2.4021,0.615366894249,2.8125111695941345
"Fc1cc(F)c(F)c(I)c1
",2.7085,0.379264089395,2.4285415560246246
"Cc1c(C(=O)NCCc2ccc[nH]2)cnn1C1CCCC1
",2.60722,0.884625001105,2.5641296229542387
"CC(C)n1cnnc1[C@H]1CCCN(Cc2noc(C3CCCCC3)n2)C1
",3.6693,0.789956291971,3.1916090786016422
"Cc1cc(N2CCOCC2)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
",3.5923199999999995,0.583740071408,2.1881538180691376
"COCCOC(=O)c1c(C)nc2ccccc2c1C
",2.65484,0.6230496070329999,1.951745315077492
"O=C1Cc2nc3ccccc3n21
",1.2326,0.584520562733,2.358087495473772
"CCc1nc(CNc2ccc(C(=O)N3CCCC3)cc2)no1
",2.4801,0.917416728852,2.1039990783406037
"O=C(Cn1nnnc1C[NH+]1CCCC1)N1CCN(C2CCCC2)C(=O)C1
",-1.5348,0.727091001302,3.6717722020142687
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1
",3.93982,0.670782773672,2.949919606523608
"C[C@H](CNC(=O)NCCc1cc(F)ccc1F)N1CCOCC1
",1.5272,0.840907541813,2.6742258024730745
"O=C1CCc2cc(OC(=O)CCCc3cccs3)ccc2N1
",3.5611,0.661452117013,2.292758934109834
"O=C(Cc1cc2ccccc2[nH]c1=O)N1CCC[C@H]1CCc1ccccc1
",3.6944,0.7334761970170001,2.567711408609375
"O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1ccccc1O
",2.7502,0.627577110857,2.258688741022912
"C[C@H](C(=O)NCc1cccc(COC2CCOCC2)c1)[NH+]1CCCCCC1
",1.8458,0.769796359698,3.728495829252025
"CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1c[nH]c2ccccc12
",3.9798,0.545804596169,2.288696315515125
"CCc1cc(C#N)c(NC(=O)C2CCN(C(=O)C(C)C)CC2)s1
",3.01528,0.910415475304,2.4575903224243842
"Cc1cc(C(=O)NCc2nnc3n2CC[NH+](Cc2c(F)ccc(F)c2F)CC3)c(C)o1
",1.47644,0.602635873286,4.0313192413652565
"CC1=C(C(=O)N(C)C)[C@H](c2ccc(OC(F)(F)F)cc2)NC(=S)N1C
",2.8084,0.820556110025,2.991939621781317
"CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1
",3.5239,0.638544826301,2.5941591063317784
"O=[N+]([O-])C1(Cc2ccccc2)CCCCC1
",3.2087,0.569619069646,2.4936809168199034
"Cc1cc(C(=O)COC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)c(C)s1
",4.42124,0.500855199168,2.9783485693636624
"CCOc1ccccc1[C@H]1Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2[C@@H]2C=CC[C@@H]12
",4.8206,0.631603213462,3.5688981812882803
"COc1cccc(-c2nsc(NC(=O)C=C3CCSCC3)n2)c1
",3.6056,0.8345491148399999,2.892879612239046
"Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2)c1C
",4.72004,0.544497846231,2.058991417606556
"COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1cnccc1Cl
",2.8585,0.768476057452,3.2268173415434913
"C[C@H](C(=O)N1CCCCCC1)N1CC[NH+](C)CC1
",-0.3922,0.7536175528740001,3.792478677906749
"Cc1cc(=O)[nH]c(-c2ccccc2CN2CCC[NH+](C3CCCC3)CC2)n1
",1.77852,0.8724237443709999,4.012238575113758
"CCOc1cc(CN2CCC[C@H](c3nc(CC)cc(=O)[nH]3)C2)ccc1OC
",3.1192,0.799373715134,2.8926917700201185
"Cc1ccc(NCCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1
",1.35932,0.422994596862,2.6280781580288006
"CC(C)[NH2+][C@H](C)[C@@H](C)Cc1ncnn1C(C)C
",1.3979,0.8239997999650001,4.353083703760088
"O[C@@H](c1ccc(F)cc1)C(F)(F)C(F)F
",2.7595,0.7811193563750001,2.9954527577706127
"O=C1NCCN(Cc2ccoc2)[C@H]1CC(=O)N1CCN(c2ccccc2F)CC1
",1.4580000000000002,0.8313357247609999,2.9399723880449784
"COC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
",2.9043,0.684236851333,2.5315144730649326
"CCCCCC[C@@H]1C(=N)NC(=O)N1CC
",2.34777,0.651576802278,3.4767874092354702
"COC(=O)c1cc(CNC(=O)C2C(C)(C)C2(C)C)oc1C
",2.67302,0.8631194219310001,2.508033364021914
"Oc1cccc(C[NH+]2CCC(c3nc(-c4ccccn4)no3)CC2)c1
",1.7997,0.764475811348,3.4422059139313195
"O=C(OCCN1CCCC1=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
",1.5597,0.451046420109,2.354261637043381
"C[C@@H]1Cc2cc(C(=O)Cc3cccc(F)c3)ccc2O1
",3.5745,0.777388397569,2.4408326314929827
"CCOC(=O)C(F)(F)[C@@]1(O)CS[C@H](C)C1
",1.4413,0.765930344141,4.165944796936467
"CCOC[C@@H](C)[NH2+]Cc1nncn1C1CC1
",0.1014,0.735069231573,4.229125392421537
"C[NH+]1CCN(Cc2ccc(CNC(=O)c3cn4cccnc4n3)cc2)CC1
",-0.0104,0.686830746297,3.2316700708935238
"COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1
",2.3359,0.8013240306239999,2.4922235003274373
"N#CC(C#N)=C1C(Br)=CCc2ccccc21
",3.32226,0.667169362061,3.0230869368867928
"COc1ccccc1OC(=O)/C=C/c1c(Cl)nc2sccn12
",3.6766,0.403487503587,2.45774973081313
"Nc1cc(Br)ccc1NC(=O)CCC1CCCC1
",3.9402,0.7995172804530001,1.95144710020006
"CN(CCN1CCOCC1)C(=O)Nc1cc(C#N)ccc1Cl
",2.00758,0.925001391157,2.2489015209584693
"C[C@@H](Cc1c[nH]c2ccccc12)NC(N)=O
",1.7672,0.725287456391,2.4538977001138442
"CSc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc(C)c(F)c2)cc1
",4.241619999999998,0.784434325572,3.6863520951368485
"O=C(NCc1ncc(-c2ccccc2)o1)NNc1cccc(F)c1F
",3.4461,0.606530346341,2.3374012361766425
"CN(C)C(=O)c1ccc(Cl)c(NCc2cccnc2Cl)c1
",3.7023,0.848100132069,2.109711259689464
"COc1ccc(CN(C)C(=O)Nc2cccc(F)c2C)cc1OC(F)F
",4.40802,0.786732283559,2.1694108545774213
"COCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
",2.9464,0.7340818758600001,2.120654995536533
"O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccccc1
",4.5991,0.8467367575049999,2.7300112634435134
"COc1ccc(O)c(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c1
",1.1555,0.7526376296080001,3.3261072035807056
"C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C(=O)Nc1ncccn1
",4.2353,0.337682344428,2.9083055081043767
"Cc1c(/C=C(/C#N)C(=O)NC[C@@H](c2cccs2)[NH+](C)C)cc(C#N)n1C
",1.1756799999999998,0.600265763598,4.125172863741632
"C[C@H](NCc1cc(C#N)ccc1F)c1ccc(-n2cnnn2)cc1
",2.52388,0.779419887211,2.7689298548424883
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(OC(F)(F)F)cc1
",2.8199,0.841219367437,1.9208333356175051
"CCn1c(C[NH+]2CCCC2)nnc1C1CC[NH+](Cc2coc(C)n2)CC1
",-0.26438,0.770259305263,4.910554793107385
"C=CCn1c(SCc2noc(C3CC3)n2)nc2sc(C)c(C)c2c1=O
",3.81354,0.359590067941,2.7180444229898293
"COc1ccc(-c2nnc(N)s2)c(O)c1
",1.5015,0.81368065538,2.3138056462764443
"C[C@@H]1CCN(S(=O)(=O)c2cnoc2)C[C@@H]1O
",0.066,0.819664374056,3.7509597231419898
"CC1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2F)CC1
",2.6761,0.807201323286,2.022469641545284
"O=C(/N=c1/[nH]ccs1)c1cnn2c1nc([O-])c1ccccc12
",1.0868,0.576147295019,3.6070315302636793
"C[C@H]([NH2+]CCS(=O)(=O)N1CCOCC1)C1CCCC1
",-0.2095,0.7607953928710001,3.753446886238749
"CCS(=O)(=O)N[C@@H]1CCc2c(Br)cccc21
",2.3757,0.932287241245,2.8945840637502087
"COCC(=O)Nc1cccc(CNC(=O)N[C@H](C)c2ccccc2Cl)c1
",3.4853,0.67736762155,2.3740594307729026
"C[C@@H]1Cc2ccccc2N1C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
",4.0744,0.658885985111,3.0603712891438817
"C[NH+](C)[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])o2)C1
",0.2967,0.634142158347,3.998604035372813
"CCC(=O)Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12
",4.3118,0.709980326534,2.058734093319499
"CCC(=O)N1CC[C@@H](C(=O)O[C@@H]2C=C(c3ccc(Cl)cc3)CC2)C1
",3.6875,0.7588955235870001,3.2338470752308184
"Cc1cc(OCC(=O)N2CCC[C@@H](C)C2)cc2oc(=O)c3ccccc3c12
",3.89192,0.504754354632,2.7136538079821544
"O=c1nc2n(Cc3ccccc3)c3ccccc3nc-2c(=O)[nH]1
",1.6329,0.575646522387,2.1231347213090803
"Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",4.22372,0.755177636585,2.41212702192148
"Cc1ccc(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)cc1
",3.1337200000000003,0.8687861310420001,1.8207339284843336
"O=c1n(CCn2cccc2)nc([C@H]2CCC[NH2+]C2)n1-c1ccccc1
",0.9765,0.7645114555529999,3.8420439120856074
"CC(=O)Nc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1
",2.1438,0.736131841231,2.91500347663092
"Cc1nc2c(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nnc(-c3ccccc3)c2s1
",3.78962,0.587041290783,3.3213856281206566
"CCCn1cc(CC[NH3+])c2ccc(C)cc21
",2.14412,0.816636916129,2.8678315522714097
"COc1ccc2c(c1)OC[C@H]([NH2+][C@@H](C)CC1CCOCC1)C2
",1.7673,0.90812513796,4.009603267567829
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(N2CCCC2)[nH+]c1C
",3.01462,0.858683585889,4.0522445265855005
"CCCOC(=O)[C@H](C)[NH+]1CCC([C@H](O)c2nccn2C)CC1
",0.0901,0.7506268053049999,4.5452544261428605
"Cc1nnc(/N=C([O-])/C(Cc2ccccc2)=C2/SC(=S)N(Cc3ccccc3)C2=O)s1
",3.79412,0.231224758778,3.0316999006637633
"CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1ccccc1
",4.3697,0.619624597382,2.0617608823950544
"CN(CC(C)(CO)CO)c1ccc(C#N)cc1F
",1.12448,0.8345110824519999,2.8133885029149908
"COc1cccc(OC)c1C(=O)Nc1ccc(Cl)cc1Cl
",4.2629,0.8758688272730001,1.7321505169838929
"C[C@@H]1CN(c2ccc(NC(=O)CCN3CCCC3=O)cc2)CCO1
",1.8627,0.9003500114190001,2.5980000889562
"Cc1ccc(NC(=O)c2ccc(NC[C@H](C)Cn3cccn3)nc2)cc1
",3.58702,0.666760830319,2.6492673296137887
"O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccccc1
",3.3713,0.642930659883,3.3631404172706105
"CC1(C)[C@@H](NC(=O)[C@H]2CC=CCC2)[C@H]2CCO[C@@H]21
",2.2724,0.7639623874250001,4.1173675586924645
"CC(C)S(=O)(=O)CC(=O)N[C@H](c1ccccc1)c1cccc(F)c1
",2.8545,0.8657464066930001,2.5924267840002853
"CCCC[C@H]([NH3+])[C@H](C)c1ccncc1
",1.9858,0.7669752715279999,3.721098180984451
"CCCc1cc(NC(=O)N2C[C@H]3[C@@H](C2)OCCN3C)n(C)n1
",0.9193,0.915311736377,3.6310830597514494
"CCn1ncc(C(=O)C(Cl)(Cl)Cl)c1C
",2.76432,0.598153693315,2.7880382779998296
"CC[C@@H](C)C[S@@](=O)Cc1ccc(OC)cc1Cl
",3.6434,0.770793703097,3.22272912182029
"CCOCCN1CC[NH+](C[C@H]2CCCCO2)CC1
",-0.2075,0.6891965786959999,4.148428511425061
"COc1cccc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1OC
",3.15768,0.363979334684,2.205998720232893
"CN(C)c1ccc([C@@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
",3.5447,0.453993557955,3.185128731702095
"OC[C@@H](Cc1ccccc1)NC1=[NH+]CCC1
",-0.5475,0.66210808118,3.787395245122028
"O=c1c(CN2C[C@@H]3CCC[NH+]3C[C@@H]2CCO)coc2ccc(Cl)cc12
",1.0603,0.864079432816,4.6264958395538205
"c1cnc(-c2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cn1
",1.9505,0.551621606237,2.634028466945873
"COc1ccccc1[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21
",4.2273,0.61724032563,3.3066487297947056
"O=C(Nc1cnn(CC(F)F)c1)c1ccccc1Cn1cncn1
",2.0403,0.752746045062,2.5121906635217908
"CCCNC(=O)C[S@@](=O)Cc1nc2ccccc2s1
",2.0712,0.891399719085,2.8900904759823387
"CN1C(=O)c2sccc2N2[C@@H](CCCC(=O)NCCc3c[nH]c4ccccc34)NN[C@@H]12
",2.3681,0.454946163443,3.972628517829623
"COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccnc1
",2.3568,0.798518469581,2.606833613704886
"CC1CC[NH+](CCNC(=O)NC2CCN(C(=O)C3CCCCC3)CC2)CC1
",1.1717,0.6797682372920001,3.337644896749264
"C[C@H](C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(=O)[O-]
",1.6986,0.8522010405570001,3.5337176828788426
"CC(C)c1nnnn1CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
",1.7904,0.893253838785,2.261226176771084
"CC(=O)N1CCc2cc(NC(=O)c3coc(Br)c3)ccc21
",3.2034,0.892143748232,2.3645200219967077
"Cc1cc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)nc(C)[nH+]1
",2.22114,0.7211146369220001,2.9652473900227965
"CNC(=O)[C@H](C)CN(C)C(=O)c1cc(C(C)(C)C)n[nH]1
",1.1613,0.8794136863249999,3.2589061444173044
"[NH3+]CCOCC(=O)N1CCC[C@@H]1C1CCCCC1
",0.8162,0.751244644024,3.3309460117041727
"CNS(=O)(=O)c1ccc([C@H](C)NCCc2ccccn2)cc1
",1.883,0.822457102377,2.4655705968406068
"FCCC[NH2+][C@H]1CCc2c(Br)cc(Cl)cc21
",3.0128,0.8148716714669999,4.388913084729229
"CCOc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1Cl
",3.6205,0.472170483633,2.1620664134574743
"O=C(NCC1([NH+]2CCCCC2)CCCC1)[C@@H]1CCC(=O)N(C2CCCCCC2)C1
",2.4456,0.6915506061,4.04691296981615
"Nc1nnc(CC(=O)NCCN2CCCc3ccccc32)s1
",1.2318,0.876728707807,2.3689430687252195
"C[NH+]1CCN(C(C)(C)C(=O)NCC(C)(C)c2ccc(Cl)cc2)CC1
",1.3427,0.848029612983,3.5294784844633917
"CC1=C(C(=O)N/N=C/c2ccccc2)[C@H](c2ccccc2)NC(=S)N1
",2.6297,0.449090738459,2.707448537865231
"COC(=O)[C@H](C1CC1)N1C(=O)C(=O)c2cccc(F)c21
",1.3066,0.623916825134,3.082054763746694
"Nc1nc(N2CCOC[C@H]2C(=O)[O-])ccc1[N+](=O)[O-]
",-1.4729,0.547866331035,3.5265354463965384
"C[C@H]1CCN(C(=O)C(C2CC2)C2CC2)C[C@H]1O
",1.6519,0.8173560073280001,3.518732800750056
"CC[C@@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])c(NN)cc1C
",1.51322,0.401099969354,2.963449908134743
"CCc1ccc([C@H](C)NC(=O)[C@H](C)[S@@](=O)c2ccc(C)cn2)cc1
",3.3259199999999995,0.858564585684,3.427536148625939
"C[C@@](O)(CNC(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32)c1ccco1
",3.3512,0.783980989955,3.8734535318615135
"CSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2
",4.3115,0.760547898171,3.465819801601495
"COc1ccc2cc(C(=O)N3CCC[C@@H](O)C3)[nH]c2c1
",1.7734,0.883282607809,2.5754099594282054
"CCOC(=O)Cc1cc(C)cc(C)c1
",2.40904,0.687444108055,1.7193461727366746
"C[C@@H]([NH2+]C/C=C/c1ccccc1)c1ccccc1
",3.0244,0.8153472770119999,3.206605289364105
"C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCc1ccc(F)cc1)CS2
",1.9384,0.926804656557,3.0571823153345763
"CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OC)c1
",3.7734,0.5547318085849999,2.6945259164442903
"CC[NH+]1CCN([C@@H](c2ccccc2F)c2c([O-])cc(C)n(CCOC)c2=O)CC1
",0.32562,0.740297144499,4.2597987616713535
"CN(C)C(=O)[C@@H]1CCC[NH+]1C[C@H](O)COc1c(Cl)cccc1Cl
",0.8686,0.802041441955,4.502414046680683
"Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c2ccccc21
",3.6911,0.388363315597,3.0732229486806806
"COc1ccc(-c2noc(COC(=O)c3cc4cc(F)ccc4s3)n2)cc1
",4.456,0.452761501266,2.2447928257433456
"C[C@H]1CN(CCCCNC(=O)c2cn(C)nc2C(C)(C)C)C[C@@H](C)O1
",2.3368,0.801153413712,3.256502837734184
"CCOc1ccc(O)c(/C=[NH+]/Cc2noc(-c3ccco3)n2)c1
",1.1336,0.670857784327,3.2845170404824446
"O=C(c1cccc(Cl)c1)N1CCN(Cc2cccc(Br)c2)CC1
",4.0605,0.756126509031,1.7616957170297771
"N#CCCCC[NH2+]Cc1nc2c(s1)CCC2
",1.38908,0.766886140591,3.877427362418709
"CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc1
",3.7004,0.515395132503,2.79338381855073
"Cc1[nH+]ccn1CCCC(=O)NC[C@@H]1CCC(C)(C)c2ccccc21
",3.36222,0.844749207719,3.798449215004993
"CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
",4.2604,0.686773188812,3.27015210545635
"CN(C(=O)COC1CCCC1)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",1.7598,0.7806574061839999,3.3746536866487844
"Cc1ccc2nc(C)c(C(=O)N3C[C@H](O)[C@@H]([NH+]4CCCCC4)C3)cc2c1
",1.10574,0.860466059549,4.202701330717912
"CC(C)c1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2
",4.9381,0.6026630370130001,3.95616343249546
"CCN(C(=O)C(=O)c1cnn(-c2ccccc2)c1)c1ccc(F)c(F)c1
",3.3863,0.510551978176,2.404320111170721
"C[C@H]1CN(Cc2cnc3cnccn23)C[C@H](c2ccc(F)cc2)O1
",2.8304,0.7370932326109999,3.345861354480978
"O=C(CCc1ccsc1)NCCS(=O)(=O)c1ccccc1
",2.2708,0.851725913532,2.0562366973552475
"COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1
",3.34282,0.566517101622,2.120887421521225
"Brc1ccccc1[C@@H]1C[NH2+]CC[C@@]12CCOC2
",1.9065,0.8467450765369999,4.993084620833293
"CCOc1ccc([C@H](c2c([O-])cc(=O)[nH]c2C)c2c([O-])cc(C)[nH]c2=O)cc1
",1.40614,0.7002964110809999,3.7927116145830215
"C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc2c(c1)COC2
",2.2061,0.899077609827,2.731455193375819
"CCSc1ccc(NC(=O)NCCCO)cn1
",1.6975,0.538307772424,2.2014550433790188
"C=C(C)C[C@@H]1C(Br)=CCC[N+]1(C)C
",3.0801,0.511476876509,4.5143948571272805
"C[C@@H]([NH3+])Cc1ccc(OCC(=O)NCCC#N)cn1
",-0.33682,0.680478852367,3.3479285021071554
"CCC[NH+](CCC[C@H]1CCCO1)C1CCC([NH3+])CC1
",0.7936,0.7171539903190001,5.260680331178317
"O=C(Cc1cccc2ccccc12)NNC(=O)Nc1cccnc1
",2.6302,0.646660039737,1.9772879688251823
"COC(=O)[C@H]1CCN(C(=O)N[C@H](C(=O)[O-])C2CC2)C1
",-1.2806,0.676590846126,3.4612828980232346
"CCc1noc(CC)c1CC(=O)N[C@H](C)c1cccc(C#N)c1
",3.09098,0.877781576512,3.006217363123961
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc3cnccc23)C1
",2.8682,0.831423120001,2.8975964753129464
"C[NH+]1CCN(C(=O)CN2CCN(CC3CCCC3)C(=O)C2)CC1
",-1.3223,0.737449219834,3.4320495631836243
"Cc1cccc(NC(=O)CN2CC[NH+](CC3CCCCC3)CC2)c1C
",2.02274,0.861631767594,3.145357005407412
"Cc1c(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)cnn1C
",3.63112,0.648533447739,3.0106603001328924
"CCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)Nc1ccccc1OC
",2.4899,0.842181828478,2.867206915633359
"Cc1ccc(N)c(Nc2ccccc2F)c1
",3.45992,0.738107801898,1.7205884753483325
"CC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C1
",1.0496,0.765485935615,2.0604141104330798
"CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
",2.6935,0.593819708443,1.8850488774687781
"CCN(Cc1cn(C)nc1C)[C@@H](C)CS(=O)(=O)CC
",1.37362,0.76808453007,3.2237049375207985
"C[C@H](Cn1cncn1)NC(=O)c1cnc(Oc2ccccc2)cn1
",1.6789,0.747083484057,2.817911699085201
"CCCCS[C@@H](C)C(=O)N1CCOC[C@H]1C1CC1
",2.5456,0.694071655324,3.3911473171422166
"CO[C@@H]1CCCC[C@H]1NC(=O)NCC1([NH+]2CCCCC2)CCN(C)CC1
",0.7764,0.68410658065,4.492778303690884
"Cc1nc(C)c(C(=O)NCC(=O)Nc2cccc3cccnc23)s1
",2.6766400000000004,0.761581585085,2.122743211229837
"C[C@](O)(CNc1cc(Br)cc(F)c1C(N)=O)c1ccccc1
",3.0067,0.7526542234129999,2.8511033511830384
"CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)C[NH+]1CCc3ccccc3C1)C2
",0.232,0.829083618811,5.139689605216652
"CC(C)NC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C1CC1
",2.4462,0.619129936647,2.6875403610330744
"CCCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1
",3.4767,0.524605001425,2.9447327801632386
"CCc1ncsc1NC(=O)c1cnn(-c2ccncc2)c1C
",2.84692,0.797827447728,2.620079401142801
"O=C(c1coc(=O)c(Br)c1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
",4.1906,0.599163886003,2.531282440609388
"FC(F)n1ccnc1COc1ccc2c(c1)OCO2
",2.5859,0.852449078264,2.4029658666014413
"C[C@@H](c1ccccn1)N(C)C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1
",2.9652,0.891151221516,3.0686227444393257
"O[C@H](CN(Cc1ncccc1C(F)(F)F)C1CC1)c1ccccc1
",3.7984,0.845210638884,2.8277696292147727
"CCOC(=O)[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)COC3)C1
",2.5701,0.834731751742,3.0537076641241345
"C=CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc(Br)ccc21
",4.46574,0.574857663139,2.706709484512295
"N#Cc1cccnc1NCCNC(=O)NC[C@@H]1CCC[C@@H]1O
",0.8253799999999999,0.591039685844,3.1785461933920045
"CCS[C@@H]1CCCC[C@@H]1NC(=O)NCc1ncn(C)n1
",1.6786,0.874196063207,3.7057079780397135
"COc1ccccc1CNS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cs1
",3.2514,0.7832134048289999,2.194446241558301
"C[C@H]1CC(=O)C2=C(C1)Nc1nc(CO)nn1[C@H]2c1ccc2c(c1)OCCCO2
",2.1997,0.823860776387,3.8705600511975806
"O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(/C=[NH+]\CCN3CC[NH2+]CC3)c2O)cc1
",-0.4684,0.28109852402,3.8300390882177817
"C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1
",3.0794,0.5346952020979999,3.5529559087251816
"O[C@@H](CN[C@H]1CCc2sc(Cl)cc21)c1ccncc1
",3.107,0.89900254638,3.4216517997097844
"C=C(C)CN(CC)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
",1.018,0.781673046138,2.9630751798086195
"CC(=O)N[C@@H]1CCCN(C(=O)N[C@H](c2ccccc2F)C2CCCC2)C1
",3.3671,0.8472601237019999,3.06112149703808
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccccc1
",3.1039,0.875185273625,1.9854207638562384
"CCN1C[C@H](CN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])Oc2ccccc21
",2.4174,0.618849405996,2.95289180198815
"Cc1sc(NC(=O)C[C@H]2CCCO2)c(C(N)=O)c1-c1ccccc1
",3.33002,0.856912113387,2.661396055904852
"CC(C)OCC[NH+]1CCN([C@H](C)c2cccc(F)c2)CC1
",1.5122,0.8648713333879999,4.007747995132493
"CC1(C)CCC[C@H]1[NH2+]C[C@H](C#N)c1ccccc1
",2.43588,0.866442316733,4.165932638409185
"CCOCCCC(=O)N[C@H](C)[C@@H]1CCC[NH2+]C1
",0.2812,0.64606685547,4.174838319144703
"O=C(Cn1[nH]c(=O)ccc1=O)Nc1ccc(-c2cc3ccccc3o2)cc1
",2.5885,0.582268744168,2.275927145269975
"CC(C)n1nccc1NC(=O)CCOc1cccc(Br)c1
",3.6341,0.841265904232,2.176791990705965
"CC(C)c1nc(C[NH2+]CCCN2CCc3ccccc3C2)cs1
",2.7783,0.787323740372,3.2068235846845106
"COC(=O)Nc1cc(NCC(=O)Nc2cccc(C(F)(F)F)c2)ccc1F
",4.0734,0.6530927954519999,2.0765785605906206
"COc1ccc(O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
",4.408,0.839671850648,2.1913091519396595
"Cc1cccc(N2CC[NH+](CC[C@@H](C)NC(=O)N3CCC(C)CC3)CC2)c1
",1.92002,0.8327533283930001,3.734363498291845
"O=C(C[C@@H]1CCCO1)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F
",2.1682,0.93360632515,3.3870848340130677
"CC/C(=C/[C@@H](C)CC)C[NH2+]C(C)(C)C
",2.7308,0.650944351605,4.570145195073035
"COc1ccc2cc(/C=N/NC(=O)c3ccccc3C)c(Cl)nc2c1
",3.96912,0.423130093086,2.1449233921896447
"Nc1nccnc1C(=O)OCCOc1cccc(Br)c1
",2.0571,0.666233534519,2.1576008156343534
"N#Cc1c(NC(=O)c2ccc(Br)nc2)sc2c1CCC2
",3.5182800000000003,0.825416228167,2.3913384674562157
"Cc1c(S(=O)(=O)NCc2ccccc2C(F)(F)F)cnn1C
",2.22582,0.935504296533,2.315889198125479
"COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)[C@H]3Oc4ccccc4O[C@H]3C)nc12
",2.0195,0.586945675607,4.005566556623162
"N#Cc1c(F)cccc1NC(=O)c1scnc1C1CC1
",3.28358,0.925688312516,2.6117199162705567
"CNS(=O)(=O)c1ccc([C@@H](C)NCc2nnnn2C2CC2)cc1
",0.7669,0.78701900037,2.8268772188931934
"Cc1ccccc1C(=O)N[C@H]1CCC[NH2+]C1
",0.45062,0.760714617715,3.5053405094783923
"CC(=O)N1CC[C@@H]([NH2+][C@H](Cc2ccccc2)C2CC2)C1
",1.1919,0.870099656298,3.8600998808737237
"CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1
",4.60508,0.6118842459220001,2.1886901466473616
"Cc1cc(C)nc(N/N=C/c2c[nH]nc2-c2ccccc2)n1
",2.9295400000000003,0.5671007192549999,2.6750360975713723
"COc1ccccc1CN1C[C@H](C(=O)NCCc2cnccn2)CCC1=O
",1.5827,0.80933228158,2.7214029972544225
"C=CCNC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2C)c1
",3.04434,0.798151999848,2.1841274805205337
"C=C(C)COc1ccc(NC(=S)NCC)cc1
",2.9478,0.615871141625,1.9822367946065125
"Cc1cc(CC(=O)N2CCNC[C@@H]2C(=O)Nc2ccc(F)cc2)on1
",1.10372,0.877099284237,2.8284695833690243
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(Cl)cc1
",4.7305,0.8016893348530001,2.166519996832472
"Cc1ccc([C@H](C[NH3+])CCOc2ccccc2)cc1
",2.78962,0.84230026619,2.754714811646675
"O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc(Cl)cc1
",3.9053,0.496069710635,2.141983392452872
"COc1cccc2c1OC[C@H](NC(=O)Nc1nc(C)cs1)C2
",2.5853200000000003,0.909610910818,2.840448406128093
"NC(=O)c1cccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)c1
",2.5708,0.857974196489,1.9091772033406027
"COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1
",5.16549,0.365817746054,2.132773773555721
"CC[C@@H](C[C@@H](C)CO)Nc1cncc(Br)c1
",3.0531,0.835184610438,3.3169614713937383
"C=CC[NH+](CC(=O)[O-])Cc1ccccc1C#N
",-1.12092,0.662639371893,4.5167961666715355
"CC1(C)CN(C(=O)c2ccc(CNS(C)(=O)=O)o2)CCS1
",1.2964,0.909000731363,2.8522614341973505
"COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2cnc(C#N)n2)c1
",1.5306799999999998,0.826308194688,2.9053254880277457
"Cc1nnc(SCC(=O)Nc2ccccc2SCc2ccccc2Cl)n1N
",3.97682,0.429264316226,2.254820866932926
"COC1CC[NH+](CCNC(=O)[C@H]2CCCS2)CC1
",-0.3081,0.7476062962369999,4.636555775017783
"C[NH+](C)[C@@H](CNC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccs1
",-0.3324,0.6833221128489999,4.184627944427853
"CC(C)Oc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1CO
",1.2335,0.801132020009,3.160965363981946
"CC[C@@H](C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
",3.472,0.504030700349,2.8708117874863195
"Cc1ccc(N[C@@H](C)C(=O)N2CCC(C)CC2)cc1C
",3.36234,0.8989742843459999,2.4059841809961107
"O=C(CCCOc1cccnc1)N1CCC[C@H](CN2CCOCC2)C1
",1.8114,0.709230240559,2.6785254089671025
"C[C@H]1Cc2cc([N+](=O)[O-])ccc2N1C(=O)c1ccncc1
",2.5812,0.625147493348,2.6454249182094163
"CCN(CC)S(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1
",1.3206,0.900870406104,2.704001243933174
"C[C@H]1CN(c2ccc(NC(=O)N3C[C@H]4CCCC[C@H]4C3)cc2)CCO1
",3.5656,0.871193576193,3.1567163874990283
"CNC(=O)CC1CCN(C(=O)[C@H](C)NC(=O)CC2CCCCC2)CC1
",1.8362,0.77143088218,2.7382182631399576
"C[S@@](=O)c1ccc(CNC(=O)COc2ccc(Cl)cc2)cc1
",2.7726,0.876384864975,2.384543797833164
"C[C@H]1CN(Cc2nc(CCc3ccccc3)no2)[C@H](C)CO1
",2.464,0.8483672255339999,3.069730671413981
"CC(C)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)NC2CC2)C1
",3.3325,0.873674810406,2.4643287566544974
"Cn1cc[nH+]c1C[C@H](N)c1ccc(Br)cc1C(F)(F)F
",2.863,0.903286611978,4.115670148362078
"CCOCCCn1/c(=N/C(=O)c2scnc2C)[nH]c2ccccc21
",2.9020200000000003,0.693142092943,2.989373272217442
"CC(C)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)cnc2[O-])c1
",3.0982,0.897970183482,2.6746236693746326
"CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1cc([N+](=O)[O-])ccc1O
",3.5402,0.638224837071,2.9739806301541325
"COc1ccc(Br)cc1CNC(=O)CCN1CCCC1=O
",2.0864,0.8537995282879999,2.0428879489849727
"O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)[C@H]1CCCO1
",3.3099,0.7062874399510001,2.8162353454157913
"CC[C@@H]([NH2+][C@@H]1CCN(C(C)=O)C1)c1ccc2cc(OC)ccc2c1
",2.4837,0.916109242824,3.806096396497786
"NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccc(F)cc3C2)C1
",1.1007,0.900761239666,2.9765642011906572
"CCC[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(S(N)(=O)=O)c1
",2.8669,0.7011635182979999,2.41083386753556
"CCOc1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1
",2.6147,0.929382429422,2.2524787418021432
"O=C(NCc1csc(-c2cccs2)n1)[C@H]1CSCN1C(=O)C1CCC1
",3.1894,0.8349881776710001,3.0487216147883087
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)CCO2)c1cccc(Cl)c1
",3.0908,0.83030660156,2.5203566893890152
"CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(Cn2ccnc2C)cc1
",3.15172,0.7363169333859999,2.716254368714912
"CC(C)Cc1noc(C[NH+]2CCC(CC(=O)[O-])CC2)n1
",-0.797,0.772156458079,4.3655578283584715
"C[NH+]1CC[C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)C[C@H]21
",0.8459,0.8799536854109999,4.1914006528716286
"CCN(Cc1ccccn1)C(=O)[C@@H](C)c1ccc(OC)c(OC)c1
",3.2510000000000003,0.770090661031,2.5576063685947954
"CC(=O)Nc1cccc(NC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)c1C
",3.99582,0.853855364287,2.9121955762120475
"O=C(Nc1ccccc1OCC(F)(F)F)C(=O)N[C@@H]1CCc2ccccc21
",3.3699,0.7866585115100001,2.6512525145387578
"CC[C@@H](O)CC[NH2+]Cc1nc2c(s1)CCC2
",0.8562,0.737064461961,4.273139840582072
"C[C@H]([NH2+][C@@H]1CC(=O)N(C)C1=O)[C@H](C)C(=O)[O-]
",-2.9184,0.544640954205,5.151343360151403
"Cc1cc(C(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccco2)no1
",4.5293199999999985,0.5802351235109999,2.4732501217094605
"Nc1nc(NCCNC(=O)c2ccccc2Cl)ncc1[N+](=O)[O-]
",1.4623,0.416473409252,2.254321022973833
"CN(C[C@@H]1CCCO1)C(=O)NCC1(c2ccc(F)cc2)CCOCC1
",2.6943,0.884421351608,2.9613408455575403
"C=C(CC)C[C@H](C(=O)[O-])c1ccccc1C
",2.18482,0.711342400469,3.3371460006505176
"COc1cccc(/C=N\NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c1
",4.3648,0.450348779969,1.8995533367204835
"CCOC(=O)CCOc1ccccc1N
",1.6008,0.5959019364429999,1.7528386133094107
"OCc1cc(I)cc(CO)n1
",0.6708,0.7864425719939999,2.968046490143383
"COC(=O)[C@@H]1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)n2)C1
",1.82442,0.797375817596,2.552452329074022
"C[C@H]1CCCC[C@@H]1[NH+]1CCC([NH2+]CCCNC(=O)c2ccc(F)cc2)CC1
",1.135,0.621242780898,4.624906870739803
"Cc1nc(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)cs1
",4.7888199999999985,0.712446000002,2.0268267839231293
"O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)OCc1cc(-c2ccccc2)on1
",2.4783,0.5057311770189999,2.2954022841585893
"COc1ccccc1/C=C/C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1
",2.9629,0.571573968765,2.2809481091968014
"CC1=C(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
",4.47998,0.593676487756,3.1803108614520164
"N[C@H](CC[NH+]1CCN2CCC[C@@H]2C1)c1ccc(Br)cc1
",1.2019,0.875058342793,4.424676579139968
"C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
",1.76358,0.677117189631,3.057950715097284
"O=C(NCC[C@H](O)c1cccc2ccccc12)c1ccc(Br)o1
",4.0488,0.682655765161,2.5624561306064795
"O=C(CN1CCc2ccccc21)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
",2.0074,0.8262606483689999,2.9049696917113845
"COc1ccc(-c2n[nH]c(SCc3cn4cc(Cl)ccc4n3)n2)cc1
",4.0737,0.515563655813,2.5558525006655763
"O=C(c1cnco1)N1CC[C@@H](Cc2cccc3ncccc23)C1
",2.9276,0.739662666298,2.8989964638026944
"COC[C@H](C)NC(=O)NCC(C)(C)c1ccccc1F
",2.4374,0.841510395873,2.680593225285156
"CCn1nc(C(C)C)cc1C(=O)N1CCC(OCc2ccccc2F)CC1
",3.9869,0.742343986783,2.4336897270202087
"CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4)C3)o2)cc1
",3.0245,0.600654569764,2.873314044084527
"Cc1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)s1
",4.08332,0.7850407968340001,3.038787346724031
"O=C(c1ccco1)N1CCC[C@H]([NH2+]C2CCC3(CC[NH2+]CC3)CC2)C1
",0.7338,0.861093168648,5.194527232485214
"C[C@@H](Nc1nc(Br)cs1)c1ccccn1
",3.4737,0.9169184513299998,2.991791824785887
"COC[C@@H](C)[NH+]1CCN(Cc2cc(Cl)ccc2F)CC1
",1.2145,0.891146138643,3.928075734442664
"Cn1cc(C[C@H]2CC[NH+](Cc3cccc(Cl)c3Cl)C2)cn1
",2.3744,0.916685357643,4.336690742351703
"NC(=O)C[C@@H]1CCCN(C(=O)c2cccc(OCC(F)F)n2)C1
",1.4531,0.86542131013,2.9981346708162686
"O=C(CSc1nnc2ccc(-c3cccnc3)nn12)c1cccc([N+](=O)[O-])c1
",3.0695,0.210144352998,2.412523783978901
"COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CC2)C3=O)cc1
",2.7059,0.8672305655850001,1.870558928484336
"Cc1cc(N(C)Cc2nccn2Cc2ccccc2)n2ncnc2n1
",2.31392,0.561523285795,2.6041129853863367
"CC(C)c1nn(C)cc1C[NH2+]C[C@]1(C)CCCO1
",1.176,0.8654884369850001,4.360318189218964
"COc1ccc(CCNc2nc3ccc(Cl)cn3n2)cc1
",3.0459,0.777901409558,2.1823117162707586
"CC(C)C(=O)CC[C@@H]1CCc2cccnc21
",3.1167,0.7652122682889999,3.000990007806152
"CC(C)N(C(=O)c1ccc(CC#N)cc1)c1ccc(N2CCOCC2)cc1
",3.64448,0.792292767835,2.263099788011848
"C[C@@H]1C[C@@H](NCc2cnc(N(C)C)s2)CC[NH+]1Cc1ccccc1
",1.9347,0.844063914983,4.403702490979238
"COC(=O)C1(NC(=O)[C@H]2CC(=O)N(C)C2)CCCC1
",0.0667,0.7549362960420001,2.9952611860415086
"CCCC[C@@H](Sc1nnc(C)n1N)C(=O)OC
",1.12422,0.4736093357590001,3.0240308567732916
"Cc1cc([C@](C)(O)CNC(=O)N[C@@H](C)C[NH+]2CCC[C@H](C)C2)c(C)o1
",1.10644,0.627294092356,5.017652463899818
"Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Cl
",3.12952,0.428837686549,2.439226390816509
"CS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)ccc1Cl
",3.8039,0.553875184638,2.1779844233764827
"Cc1ccsc1C[NH2+][C@@H]1CS[C@H](C)C1
",2.01392,0.841287791335,4.925296938380901
"O=C(CCn1ccc2ccccc21)N1CCc2ccc([N+](=O)[O-])cc2C1
",3.5245,0.522071961058,2.2615445663867373
"FC(F)(F)CN(Cc1cn2cc(Cl)ccc2n1)CC1CC1
",3.762,0.812102535495,2.6967070156576334
"O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)NC1CC1
",2.4358,0.78828076287,1.906107917112191
"O=c1c2ccccc2nc2sc(COc3ccc4c(c3)CCC4)nn12
",3.3719,0.558044026149,2.2968932320186384
"CSc1ccc(NCCc2n[nH]c(=O)[nH]2)nn1
",0.2645,0.676038371073,3.0911394232848264
"Cc1cc(C)n(Cc2cccc(C(=O)NCc3cccc(NC(C)C)c3)c2)n1
",4.29854,0.619698808118,2.1058022866295563
"CC(C)COC[C@@H](C)NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.2577,0.8056235663439999,2.7034603504338524
"O=C(NCc1ccco1)c1ccc2oc3ccccc3c2c1
",4.109,0.594435685673,1.9334559015654555
"CN(CC[NH+](C)C)C(=O)c1cc(F)c(Cl)cc1Cl
",1.349,0.8422251557100001,3.3126844930950243
"O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1
",2.3876,0.385435701706,4.094956759496221
"NS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(Cl)sc3Cl)cc21
",2.8732,0.834945125176,2.5442848279188883
"CN(C(=O)[C@@]1(C)CCCO1)C1CCC(=O)CC1
",1.5256,0.740713816211,3.4666891290283277
"Cc1ccc2oc(SCCCS(C)(=O)=O)nc2c1
",2.66302,0.621741313703,2.3616646567611457
"Cc1nn(C(C)C)c(C)c1-c1n[nH]cc1C[NH2+]CC(C)C
",2.19034,0.858932580872,4.016608802618404
"CN(C(=O)c1ccc(-c2ccncc2)[nH]c1=O)c1ccccc1F
",2.8526,0.7999282134990001,2.29618868634296
"Cc1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1
",4.59124,0.707325947508,1.8282147437893488
"Cc1c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)nc2cccc(Cl)n12
",2.7707200000000003,0.7549681864300001,2.596002092203386
"Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)NNc1ccccc1
",2.61602,0.735093961282,2.0178245663867376
"C[C@@H]1C[C@H]1N1C[C@H](NC(=O)Cc2cccc(O)c2)CC1=O
",1.0602,0.881930074295,3.254315014260276
"COC(=O)c1csc(NC(=O)c2cnc([C@H]3CCCO3)s2)c1
",3.095,0.856094164626,3.3035912632709508
"COc1ccc2c3c1O[C@H]1[C@@H](O)CC=C[C@@]31CC[N+](C)(C)C2
",1.9949,0.6401309916560001,4.849717929746322
"C[C@@H](O)[C@@H](C)Sc1cc2ccccc2[nH]1
",3.0293,0.7728988042110001,3.474403207756416
"C[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)c1ccc(Cl)cc1Cl
",3.9378,0.8166307182439999,3.4770475782557964
"COC(=O)c1cc(C)sc1NC(=O)N1CCCC1
",2.47082,0.837604365432,2.129002195222684
"CC[C@@](C)(NC(=O)CSCc1cccs1)C(=O)[O-]
",1.0161,0.823503177415,3.3782422017778355
"CCOc1cc(Cl)c(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl
",4.4316,0.778882326108,2.4221021845525317
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]1c1cccc2ccccc12
",4.7253,0.486283615986,2.394747329613788
"C[NH+](CC(=O)NC1(C#N)CCCCCC1)[C@@H]1CCCc2ccccc21
",2.31148,0.827832482816,4.032651819634637
"COC[C@H](C)N1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1
",2.6028,0.8332694466349999,2.6730843698926545
"CC[C@@H](NC(=O)c1cccn(Cc2cccc(C)c2)c1=O)C(=O)OC
",1.88642,0.8184803141339999,2.5493188555909843
"CCCC1=C(C(=O)OCC)[C@H](c2ccccc2C)C(C#N)=C(N)O1
",3.42,0.8208662931049999,2.9362813294548324
"c1ccc(-c2cc(CN(Cc3cccnc3)C[C@H]3CCCO3)on2)cc1
",3.9178,0.625469292134,2.7254035663001765
"CC[C@H](C)c1c(C)nn(C(=O)c2ccc(Cl)cc2)c1C
",4.35534,0.8064599390739999,2.702185532977463
"CC(C)[C@@H](CO)NC(=O)c1c(N)cnn1C
",-0.251,0.682013138913,3.003583414399558
"C[C@H](Cl)c1nc2cnccc2n1C[C@H]1CCCC[NH+]1C
",1.7983,0.882239524894,4.688070925084405
"C[NH2+][C@@H]1CCO[C@H](c2ccc(OC)c3ccccc23)C1
",2.2617,0.931918340185,3.7481332886637553
"CCNC(=O)NNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C
",1.59214,0.757472191213,2.198709003743064
"O=C(NCc1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1
",4.9248,0.672557564373,1.9379717088351092
"CCN1CC[NH+](C[C@H](C)CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)CC1
",-0.1996,0.58596420728,4.439112554379301
"CC[C@@](C)(NC(=O)CCc1ccccc1Cl)C(=O)[O-]
",1.3074,0.864780066106,2.9682959058465896
"C[C@H]([NH2+][C@H](C)[C@H](O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
",2.2113,0.608748851078,3.721432212889473
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)Cc1ccc(N)cc1
",0.3369,0.7792370420929999,4.217191104124158
"COC(=O)c1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1F
",4.1246,0.698354194189,2.0518869891560563
"CCCCN(C(=O)c1cccc2[nH]ccc12)[C@@H]1CCS(=O)(=O)C1
",2.5973,0.911033893111,2.8531202403428964
"CCOc1ncccc1C(=O)N1CCC[C@](CC)(C(=O)[O-])C1
",0.8626,0.8181383079379999,3.184255431889217
"Cc1ccc(N2C[C@H](C(=O)N3CCN(c4c(C)nn(-c5ccccn5)c4C)CC3)CC2=O)cc1
",2.89426,0.596218737598,2.960871157791225
"CC1CCC(N(C)C(=O)NCCCOC[C@@H]2CCCO2)CC1
",2.7922,0.730982925325,2.8784440105236992
"c1ccc([C@H](Nc2nc3ccccc3s2)n2nnc3ccccc32)cc1
",4.7,0.484006118376,2.719229601803137
"C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC1
",2.4487,0.852590899069,2.176931616197761
"CC(C)(CCS(C)(=O)=O)CNC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.9560000000000004,0.7648881565629999,3.3026993933651734
"COc1ccc(NC(=O)C(=O)NCCC[NH+]2CCC[C@@H](C)C2)cn1
",-0.1502,0.514439464364,4.131501373873351
"COCCN1CCC[C@](O)(CN2CCN(c3[nH+]cccc3C)CC2)C1=O
",-0.06898,0.789379000651,3.879360834811294
"O=C(Nc1ccc(OCCc2ccccc2)nc1)C(=O)N[C@@H]1CC=CCC1
",2.8665,0.6046779365389999,2.8110917396707187
"COc1cc(OC)cc(C(=O)NCC(C)(C)[NH+]2CCc3ccccc3C2)c1
",1.8534,0.822556158782,3.5637450246602134
"COC(=O)[C@]1(F)CCN(C(=O)COc2ccc(C(F)(F)F)cc2)C1
",2.1978,0.619563529001,2.938789839406418
"CC[C@H](NC(=O)NC)c1ccc(OC)cc1
",2.0753,0.8225818717929999,2.261644902911048
"CCc1nn(C)c(CC)c1C[NH2+][C@H](C)c1ccc(N2CCOCC2)cc1
",2.2061,0.828722913813,3.6394986726491303
"C[C@@H](OC(=O)c1cccnc1)C(=O)Nc1ccc(-c2ccccc2)cc1
",3.9326,0.6868628782389999,2.178077175767635
"O=C1CCCN1c1ccc(C(F)(F)F)cc1
",2.8322,0.7196654196310001,1.8522072166070755
"CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCc3cccc(C)n3)c21
",4.32362,0.41271147083,2.472982534730709
"O=C(Cc1ccc(Cl)c(Cl)c1)NC1COC1
",2.0509,0.906922379626,2.019858964858823
"Cc1cccc(OC[C@H](C)NC(=O)NCc2ncn(C)n2)c1
",1.39022,0.8537135341959999,2.9274671228951963
"C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
",4.0008,0.559502513306,2.6722610939577294
"C[C@H]([NH2+]Cc1ccc(F)c(F)c1)c1ccc(-n2cncn2)cc1
",2.3701,0.786175381947,3.4619841026344518
"Cc1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CS(=O)(=O)C3)c(C)c1
",4.32304,0.501956056828,2.5326507315744244
"CCOC(=O)C1=C(C(F)(F)F)NC(=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1
",2.5778,0.505486392892,2.9847322634679885
"COC(=O)[C@@H](C)O/N=C1\C=C[C@@](C)(C(Cl)(Cl)Cl)C=C1C
",3.8131,0.432026367343,4.535727769381976
"COc1ccc(-c2noc(CN(C)C(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1OC
",3.24262,0.421401140253,2.2856964609124257
"Cc1ncc(C(=O)NCCCc2scnc2C)c(C)n1
",2.22096,0.859655159936,2.4604506855013284
"O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cc([N+](=O)[O-])cs1
",4.1011,0.345698187305,2.533198096532267
"C[C@H]1CN(CC(=O)NCCc2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1
",2.3531,0.8470304350210001,2.8752050805042018
"CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4C)o3)sc2c1
",4.78422,0.406448301038,2.2667011852574888
"Cc1nn(CCO)c(C)c1C[NH+]1CCC[C@H](CCC(C)C)C1
",1.72334,0.8115834277159999,4.445761866243741
"Fc1cccc(Cl)c1CSC1=N[C@@H]2CCCC[C@@H]2N1
",3.9827,0.8616744344399999,3.3602957157936992
"CSC[C@H](C)NC(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1
",2.9095,0.92182726807,3.3500643646176935
"CCCc1cc(NC(=O)c2ccc(OCC3CC3)cc2)n(C)n1
",3.4137,0.834687714621,2.1538308972341897
"C[NH+]1CCC[C@H]2CN(C(=O)C[C@H](O)c3cccc(F)c3)CC[C@@H]21
",0.7748,0.878244686638,4.455497293770452
"COC(=O)[C@H]1C([O-])=NC(SCC(=O)Nc2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccc(C)cc1
",3.9005,0.513419660426,3.5084539819116567
"CC[C@@H](COC)Nc1ccc(S(N)(=O)=O)c(N)c1
",0.7531,0.67411823015,2.8616348430651204
"C[NH2+]C[C@@H](CCC(C)(C)C)c1cccc(F)c1
",2.9288,0.804836404385,3.6501298534288122
"C[C@@H](Sc1nncs1)C(=O)Nc1ccc(Oc2ccccc2)cc1
",4.4497,0.631903038316,2.4780341166676187
"CCn1nnc2c(N3CCN(S(=O)(=O)c4ccccc4)CC3)ncnc21
",0.7521,0.6768090496379999,2.3123562586944293
"COCCOc1ccccc1NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1
",2.60368,0.609960333229,2.1954233138934303
"C[C@@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1
",3.482,0.61603411458,3.072889413684317
"CC1=C(C(=O)N[C@@H](C)c2cccc(OC(C)C)c2)C(=O)OC1(C)C
",3.3029,0.652416482444,2.9984986152939914
"O=C(NCC1CC1)C1([NH2+]Cc2cnn(-c3ccccc3)c2)CCCC1
",1.7747,0.813394692208,3.2573403826466123
"O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]12)c1cnccn1
",2.2479,0.663585634592,3.3257597338806857
"C[C@@H](C[NH2+]C1CC1)[C@@H](C)n1nnc2ccccc21
",1.3542,0.873598545137,4.206938973250814
"COC(=O)Cn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(OC)c(OC)cc21
",3.3560000000000003,0.430799385987,2.491037571093875
"Cc1cccn2c(C[NH+]3CCCCC[C@@H]3C[C@H](O)c3ccco3)cnc12
",2.68692,0.7375371058169999,4.603342513893472
"Cc1c(C(=O)NCC[NH+]2CCCC[C@@H]2C)cnn1-c1ccc(F)cc1
",1.50692,0.8713085185799999,3.950062247586967
"CCOc1cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc(Cl)c1O
",3.71018,0.558487743853,2.2261940837734606
"CCC[C@@H]1C[C@@H]1NC(=O)NCc1cccc(OC)c1O
",2.3886,0.748308620098,3.019963631596685
"COc1ccc2c(c1)=C[C@@H](C(=O)NC1CC1)[NH+]=2
",-2.1633,0.660470747314,3.9742629219906838
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1
",2.0883,0.85262062479,2.4977473731848416
"COc1ccc(/C=C2/SC(=S)N(CC(=O)NC3CCCC3)C2=O)cc1OC
",2.9638,0.573177407329,2.2092344638623125
"COc1cc(S(=O)(=O)NC(C)C)ccc1Cl
",2.0353,0.908734710534,1.8406792445791
"C#CCOc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1
",2.2046,0.856473042841,4.0861842580886805
"O=C1NC(=O)/C(=C\c2cccc(Br)c2)N1
",1.6294,0.60493447732,2.3284166352874323
"CC(C)(CNC(=O)Nc1cnn(-c2ccccc2F)c1)N1CCOCC1
",2.2437,0.858891069527,2.497675227509399
"Cc1cc(C)nc([N-]S(=O)(=O)c2c(N)cc(Cl)cc2Cl)n1
",3.3765400000000003,0.8423764221850001,3.4122988402123884
"O=c1oc2ccccc2n1Cc1noc(-c2ccc(Br)o2)n1
",3.0483,0.550419224789,2.555712539879064
"CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cccc(F)c2)cc1
",3.4421,0.919411599161,2.263374110203495
"O=C1CN(C(=O)Cc2ccc(F)cc2)[C@H](c2ccccc2)c2cc(F)ccc2N1
",4.0776,0.703304854278,2.6300612269169505
"O=C(Nc1ccn(CC(F)(F)F)n1)c1cnc([C@@H]2CCCO2)s1
",3.0057,0.914276936452,3.354485210757097
"O=C(/C=C/c1ccnn1C1CCCC1)c1cccc(O)c1
",3.5999,0.670987509627,2.5418986015166585
"O=C(NNC(=O)c1cccc2cn[nH]c12)c1ccc(CSc2nc3ccccc3[nH]2)cc1
",3.8063,0.236603368189,2.406663215391026
"C#CCn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
",2.6825,0.5811022743509999,2.608577728989788
"CN1C(=O)C[C@H](Nc2ccc3cc(C#N)ccc3n2)[C@H]1c1ccc(F)cc1
",3.629480000000001,0.754307709225,3.2971581886526584
"CN(Cc1ccc(C#N)cc1)c1ccccc1[N+](=O)[O-]
",3.10288,0.622083228386,2.0318009602266027
"Cc1c(C(=O)O[C@H](c2ccccc2)c2ccncc2)cnn1C(C)C
",4.11382,0.633478017296,2.795193960400443
"Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)no1
",4.91302,0.251636324591,2.5973881886634533
"C[C@H](Cc1ccc(Cl)cc1)NCc1cccc(NC(=O)[C@H]2CCCO2)c1
",4.1783,0.736204308488,2.7433592267678097
"COC(=O)c1cccc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
",3.5448800000000005,0.823992857339,2.0754539748374405
"Cc1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N
",1.49882,0.519544601765,2.5224857556622453
"COc1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)c(OC)c1
",3.3828,0.499742823016,2.1395445853198023
"CCc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
",4.2503,0.7910471876080001,2.1483646977151043
"O=C(C[NH+]1CCC[C@@H]1C(=O)[O-])NCc1ccc(Cl)cc1
",-1.2466,0.7526926160230001,4.3209828623659154
"Cc1cnc(C(C)(C)NC(=O)c2ccc(NC(=O)C3CC3)cc2)s1
",3.46512,0.854296270821,2.3720782585354723
"CC[C@H]1CCCC[C@H]1Nc1ncnc2nc(N)ccc12
",2.9877,0.888000456487,3.2435866043136223
"Cc1ccc(C(=O)Nc2cccc(NC(=O)[C@H](C)n3cccn3)c2)cc1C
",3.95194,0.696769528915,2.4478233647411862
"CCc1noc(C)c1C(=O)N1CCC[C@@H]1c1nc2ccccc2s1
",4.13242,0.6910138011820001,2.8372134668826217
"C=CCNC(=O)c1coc(NC(=O)c2ccco2)n1
",1.4357,0.8015072909309999,2.5601027896783624
"O[C@H]1C=C[C@@]23C=CC=C[C@@]12CCCC3
",2.5899,0.577745756627,4.75616627724943
"CC(C)(C)c1ccc(C2(C(=O)N3CCNC(=O)C3)CC2)cc1
",1.9741,0.912543783667,2.4157733571867563
"COCCN(Cc1cccnc1)C(=O)Cc1c[nH]c2ccccc12
",2.7806,0.722898052773,2.138004232561446
"O=C(C[C@H]1OC(=O)c2ccccc21)NCc1ccc([N+]2=CCCC2)cc1
",3.1132,0.657879928866,3.379712722326339
"CCOC(=O)c1nc(Cn2nc(-c3ccc(C)cc3)ccc2=O)no1
",1.82672,0.657545086563,2.3801441939231207
"CCCCN(C)C(=O)C1CCN(C(=O)Nc2cccc(C#N)c2)CC1
",3.06068,0.882798984018,2.1584046427700496
"Cc1ccnc(NNC(=O)CCc2ncc(-c3ccccc3F)o2)c1
",3.26002,0.6623585547640001,2.396651236176643
"C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[NH+](C)Cc1ccc(-c2ccccc2)cc1
",1.0601,0.789468010193,3.812935342543137
"Cc1cc(=O)c(C(=O)Nc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c[nH]1
",2.18502,0.87018660438,3.1030846222190935
"Cc1ccc(C(=O)NCC(=O)Nc2cccc3c2CCCC3)cc1
",3.24232,0.893196378418,1.8392294595084149
"CN(C)c1ncc(CN2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cn1
",2.3842,0.899512077901,3.0059668789112264
"N=C(N)[N-]C1=NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1
",2.29917,0.567491974455,3.7162236855602635
"[NH3+][C@@H]1C=C[C@@H](C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1
",0.8559,0.717067478654,4.079005144031616
"CCSCC[C@H](C)N(C)C(=O)c1cc(=O)c2ccccc2o1
",3.3967,0.750653749914,2.9749061254579434
"C[C@@H]1OCC[C@H]1[C@H](O)c1ccc2[nH]c(=O)[nH]c2c1
",1.3146,0.757972840428,3.801398038418867
"O=C(Cc1cccc(O)c1)NNc1cccc(F)c1F
",2.3562,0.75301029818,2.0954932679189118
"COc1ccc(S(=O)(=O)N(C[C@H](C)O)c2ccccc2)cc1
",2.2713,0.887936558082,2.3602481178917394
"O=C1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C[C@@H]2c3ccccc3CCN12
",1.5456,0.790007286532,2.866510689562114
"CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
",3.9888,0.6309875598420001,2.5664019223600967
"CCS(=O)(=O)c1ccc(CCC(=O)N2CCc3cc(F)ccc3C2)cc1
",3.1368,0.7959321704610001,2.1252006169662945
"O=C(Nc1cc2c(cc1C(=O)Cc1ccccc1)OCCO2)c1cccs1
",4.197,0.648466594091,2.185102398060028
"Cc1ncccc1OC1(C(=O)[O-])CCN(C(=O)c2ccc([O-])nn2)CC1
",-0.94268,0.7192362785940001,3.4657890258177178
"Cc1cc(C)n(Cn2ccc(C(=O)NC[C@@H]3CCCO3)n2)n1
",1.11104,0.909470927242,2.9315824720621606
"COC(=O)c1ccc(COc2nnc(-c3ccccc3)o2)cc1
",3.1022,0.6655849383510001,2.007911988817691
"CCc1noc(-c2ccc(C)c(NC(=O)c3cc(OC)cc(OC)c3)c2)n1
",3.87692,0.688492120793,2.14286584038053
"COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(I)c1OCc1cccc(F)c1
",4.01308,0.34365150057300003,2.499049038761098
"Cc1ccc(C)c(N2C(=O)S[C@H](CC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)c1
",1.96974,0.7712544606939999,3.1838686740374684
"CCN(C)c1nc(-c2ccc(F)cc2)ncc1C(=O)NC1CC1
",2.631,0.918528049851,2.246361647973835
"CCC(=O)N1CCC[C@@H](C(=O)N2CCC(n3c(CC)nc4ccccc43)CC2)C1
",3.4108,0.779682295967,2.7971509396138927
"Cc1nc(-c2cccc(NC(=O)C3=Cc4cc(F)ccc4OC3)c2)no1
",3.59862,0.760515817685,2.433986412540584
"Cc1ccc(N(C)C(=O)C2=CCCCO2)cc1Cl
",3.30552,0.806723890867,2.625339733684223
"Cc1noc(-c2cccnc2N2CCC[C@@H](NC(=O)C(C)C)C2)n1
",2.18102,0.928258160474,2.8794424359953488
"COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cc(C3CC3)[nH]n2)c1
",3.2816,0.8907914484200001,2.788772075243348
"C[C@@H](C(=O)NC1CCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2
",1.0029,0.7459261741750001,4.105160891519017
"CC(C)(C)C[NH2+]CC1C(C)(C)C1(C)C
",2.2781,0.7177163192370001,4.134436694289423
"Cn1cnnc1S[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-1.4196,0.7569037678,4.74764069230346
"CN(CC1CCCC1)C(=O)c1csc(C#CCCO)c1
",2.7442,0.8620633996979999,2.7795700464035833
"c1ccc(-c2cnc(SC3CCCC3)n2Cc2ccco2)cc1
",5.2261,0.6202093617960001,2.3686548231410565
"CCNC(=O)N1CCN(CN2CCCCC2=O)CC1
",0.3035,0.8195547439599999,2.244928430704004
"COc1ccc([C@@H]2CCCN2C(=O)Cc2ccc(C)nc2)cc1OC
",3.31342,0.8229753499410001,2.5079642745932915
"COc1ccc2c(c1)[C@H]([NH3+])[C@@H](N(C)Cc1[nH+]ccn1C)C2
",0.1875,0.894803748492,4.815342150435144
"CCOc1ccc(/C=C(\C#N)[C@H]2[NH+]=c3cc(Br)cnc3=[NH+]2)cc1OC
",-1.40132,0.6391261253239999,4.344601977735222
"Cc1cc(Cl)ccc1OCC(=O)n1cnnc1N
",1.54132,0.919540553815,2.464671733684222
"C[C@@H](NC(=O)[C@H](O)CN1CCOCC1)[C@H]1COc2ccccc2O1
",0.0242,0.811694785658,3.458636270243451
"O=C(Cl)[C@@H]1CC(=O)N(c2ccc(N3CCCCC3)c(F)c2)C1
",2.9343,0.7954747193870001,2.6925626563939566
"CC1(C)CN(CCCC[NH+]2CC[S@@](=O)C(C)(C)C2)CC[S@]1=O
",0.0353,0.732594971294,5.712131806717782
"Cc1nc(CN2C[C@](C)(C3CC3)[NH2+]CC[C@@H]2C)sc1C
",2.08624,0.929603502034,4.496152218010272
"CC(=O)c1cccc(OCC(=O)NC2CCOCC2)c1
",1.5632,0.837169111055,1.936242111180912
"COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
",3.2192,0.596128933011,1.9474065179146611
"Cc1cccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)c1C
",4.58464,0.528702589899,2.7861708150059123
"COc1ccc(NC(=O)N(C)C2CCCCC2)cc1C
",3.80002,0.884290248828,1.9402655206661628
"Cc1cncc(NC(=O)N(C)CCOc2cc(C)cc(C)c2)c1
",3.54956,0.8963198031730001,2.2389431383584495
"CCc1ccc(CN2CCn3c(nn(C)c3=O)C2)cc1
",1.16,0.852486429447,2.3827368480230167
"Cc1noc(C)c1[C@H](C)C[NH2+][C@@H](C)c1ccc(N2CCCCCC2)cc1
",4.09994,0.8156486548559999,3.7953605822771648
"COc1cc([C@H](C)[NH2+][C@@H]2CCOC2)ccc1F
",1.2476,0.869418199212,4.082850819144705
"CCn1cc(CC(=O)NNc2cccc(F)c2F)c2ccccc21
",3.6252,0.684240364794,2.272727600370109
"CN(C(=O)c1ccncc1Cl)c1cccc(N)c1
",2.5938,0.843376627209,2.1844228106072983
"COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)Nc1ccc(C)c(Cl)c1
",3.76364,0.722077753943,2.073905654145713
"Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1
",4.70852,0.76221149419,2.7488697871796544
"CO[C@H](C)c1ncc(CO)cn1
",0.6763,0.7333383532800001,3.1479761008586653
"COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1OC
",2.21412,0.605839988056,2.943937761802429
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(C(=O)CC(C)(C)c2ccccc2)C1
",3.0502,0.850798314767,4.240014217580964
"O=C(NCc1ccc(N2CCCC2=O)cc1)NCc1cccnc1-n1ccnc1
",2.3935,0.6762812426029999,2.396540215638872
"C=COCCCNC(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.9374,0.5638728241309999,4.573660120328269
"CCN[C@H](c1cnccc1C)[C@@](C)(CC)[NH+]1CCCCC1
",2.27812,0.843169611445,4.600496778857568
"C/C(=C\CC[NH2+]C1CC1)Cc1ccc(Br)cc1
",3.0538,0.6063642908510001,3.439497351071326
"CC[C@@H](C#N)NC(=O)c1ccnc(OC2CCC2)c1
",2.04488,0.8817376491910001,2.9364835093640487
"Cc1ccccc1CCNC(=O)c1cccc2[nH]ccc12
",3.44882,0.738091959839,1.8693818297638227
"Cc1cc(C)cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c1
",4.49784,0.561693246293,2.0599648740790446
"O=C1[C@@H]2[NH+]=c3ccccc3=C2[C@@H](c2cccc(Cl)c2)OCCN1Cc1ccccc1
",1.3734,0.706761198811,3.8496085322801012
"CN(Cc1ccc(Br)o1)C(=O)Cn1ccc(=O)n(C)c1=O
",0.5611,0.8177762634550001,2.6029213532256925
"[NH3+]CC1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1
",2.9365,0.902756431579,2.661325158893709
"CNC(=O)c1cc(NC(=O)CNC(=O)c2ccc(C)c(C)c2)ccc1F
",2.17064,0.768868015991,1.8854574417930203
"CCCc1nn(C)c2c1NC(=O)[C@H](C)CN2CC
",1.7871,0.895815701831,3.5745326256396877
"C[C@H]([NH2+]C[C@H]1CN2CCC[C@@H]2CO1)c1cnn(C)c1
",-0.0923,0.8526994111149999,4.567076903545052
"C[C@H]1CCC[NH+](Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2)C3=O)C1
",3.3794,0.7890568187010001,4.296289965727493
"COc1ccc(C(=O)N2CCC[C@@H]2c2noc(C(C)C)n2)nn1
",1.9689,0.855027551532,3.1089971634198204
"Cc1ccc(-c2ncco2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1C
",4.705019999999998,0.6892281728030001,3.1976090729216544
"COCC[NH2+]Cc1cn(C)nc1-c1ccc2c(c1)OCO2
",0.5256,0.8038367407610001,3.3087235699908066
"Cc1nc(C2CC2)nc2sc(C(=O)OCC(=O)c3ccc4c(c3)CCC(=O)N4)c(C)c12
",4.10994,0.460327048409,2.6649058256183125
"O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCOCC1
",1.0307,0.744952467903,2.2195547931073847
"COc1cc(F)c([C@H](C)NC(=O)c2cccc(C)c2C)cc1OC
",3.95074,0.8714617235200002,2.3924845139626316
"CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(Cc2ccccc2)CC1
",2.8469,0.825941230521,2.421073788002136
"c1ccc(-c2cc(CNc3cnn(-c4ccccc4)c3)n[nH]2)cc1
",3.8745,0.568548392165,2.301584727066942
"C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2cccnc2)C[C@@H](C)O1
",1.2649,0.718733334928,3.2430301366676653
"CCC1(CC)CCN(S(=O)(=O)c2cc(C[NH3+])oc2Br)C1
",1.9848,0.870264624312,3.572187590263232
"COC(=O)Nc1ccc(OCc2nc(-c3cccs3)oc2C)cc1
",4.46882,0.707047961982,2.1645859812475425
"C[C@@H](C1CC1)n1c(CCCl)nc2cc(Br)cnc21
",3.9461,0.768704306512,3.2897169584497337
"Cc1cc(F)c2c(c1)CCCN2C(=O)c1ccc2cc[nH]c2c1
",4.2084199999999985,0.689562927007,2.3954090037430653
"CCc1nn(C)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
",3.5251,0.881204576786,2.3629441685782275
"C#CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccccc1C
",3.42432,0.509067676169,2.2045333824412907
"COc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1OC
",2.4825,0.583261278836,1.9840872005992625
"C[C@H](CCn1cccn1)[NH+]1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C
",1.2159,0.7068347092020001,4.3642163105339735
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)C1CC1
",-0.6167,0.616154036289,3.76879899659296
"O=C(COc1cccc(Br)c1)NNC(=O)c1cnn(Cc2ccccc2Cl)c1
",3.1873,0.541906995985,2.19170562158574
"Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)N[C@H]1C[C@@H]1C
",1.12794,0.864530655941,3.2091215102779813
"CSCCCCNC(=O)c1c(Cl)ccc(Cl)c1Cl
",4.5198,0.587995716153,2.1633391308584766
"NC(=O)[C@@H](NC(=O)CCCc1cccs1)c1ccccc1
",2.4136,0.824232032468,2.4447436144284516
"[NH3+][C@H](Cc1ccncc1)Cc1nc2ccccc2s1
",2.087,0.7922496403839999,3.167907508949371
"Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)Cc1nc2ccccc2s1
",4.65252,0.653416985757,2.416231412540583
"Cc1ncc([C@@H](C)N[C@H](C[C@@H]2CCOC2)c2ccccc2)c(C)n1
",3.91194,0.845462227911,3.4540429592066624
"CC(C)(O)CCn1cccnc1=O
",0.4043,0.751876597776,2.5673061236352
"CN(C[C@@H](O)C1CC1)C(=O)c1ccc(Br)cc1Cl
",2.9454,0.912253570115,2.7822588815266585
"Cc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)CC2)c1
",4.01352,0.737050408483,2.1840893503482453
"CCCC[C@H](C)[NH2+][C@@H]1CCN(c2ccccc2OC)C1=O
",1.9426,0.839076382057,3.770267313407765
"O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)C1(c2cccs2)CCCC1
",5.0687,0.58109951299,3.1201637933723294
"CC(C)OCCCNC(=O)Nc1ccc(F)cc1Br
",3.5248,0.764669676983,2.0353030855363516
"CCn1cc[nH+]c1CN[C@H](C)c1ccc(Cl)c(Cl)c1
",3.4797,0.8803317578569999,3.7994541915120905
"O=C(NC[C@@H]1CCCN1c1cccnn1)c1cccc(-n2cccc2)c1
",2.6661,0.767720440246,2.902167725218185
"Cc1ccc([C@H]2C[C@H]2C(=O)NCC(=O)NC2CC2)s1
",1.55482,0.8662919188770001,3.083473148172642
"CC(C)CN(C(=O)NC[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CC1
",2.459,0.7981775026360001,2.82788935664402
"CCc1cccc(NC(=O)C[NH+](C)[C@@H]2CCC[C@@H]2S(C)(=O)=O)c1
",0.6679,0.81467541558,4.158750310416947
"CC[C@H]1CCCC[C@H]1NC(=O)N(Cc1cccc(C)n1)Cc1cccc(C)n1
",4.77404,0.7502897839470001,3.242182166582196
"CC[C@@H](NC(=O)NNC(=O)C(=O)NC1CC1)c1cccc(Cl)c1
",1.4001,0.498159117548,2.722913173563523
"CCCn1ccnc1C[NH+]1C[C@@H](C(=O)[O-])[C@H](c2ccccc2)C1
",-0.1585,0.831895085657,4.589264096630734
"CC(C)C(=O)/C(C#N)=C\c1ccc(N2CCCCC2)cc1
",3.808980000000001,0.603752500996,2.2441195004843215
"CC[C@H](Oc1cccc(C)c1)C(=O)NNC(=O)Cc1ccccc1
",2.54252,0.8003147672740001,2.38031913282793
"NC(=O)[C@H]1COCCN1CC(=O)Nc1ccc(F)c(Cl)c1
",0.6037,0.86802655881,2.657984091882032
"CCC[C@@H]1CN(C(=O)[C@@H](C)S(=O)(=O)c2ccc(F)cc2)CCO1
",2.0154,0.771270206831,3.0594439278604
"Cc1ccc(CNC(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)cc1F
",3.29702,0.806554604878,2.591769891898238
"Cn1ccc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2)cc1=O
",3.08828,0.749283929193,2.0823912965033564
"Cc1c(C(=O)NCc2cc(C#N)ccc2F)oc2ccc(Cl)cc12
",4.3354,0.7376098157709999,2.2296135158155064
"COc1ccccc1N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
",4.0067,0.784540292053,1.9728059490693823
"O=C1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)CN1Cc1ccc(F)c(F)c1
",0.0025,0.77971661447,4.5848009994295005
"COc1cccc(-c2noc([C@@H](C)NC(=O)N(C)[C@H](C)c3ccco3)n2)c1
",3.8018,0.6876267572779999,3.186396079708972
"CC(C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C)C(=O)[O-]
",-2.7155,0.427543642026,4.824796840763732
"C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(O)cc1
",4.2442,0.481886308627,1.94304958660023
"Cc1ccc(C)c(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1
",2.89004,0.6953358380339999,2.4162945650484304
"CCc1cccc(C)c1NC(=O)N(C)Cc1ccccc1O
",3.92692,0.8682063460770001,2.01778212137339
"COc1ccccc1C[NH+]1C[C@@H]2CC[C@H](C1)N(Cc1c(C)noc1C)C2=O
",1.50594,0.8750514655089999,4.957215279542327
"NC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)sc2c1CCC2
",3.829,0.71216319892,2.1954481753406974
"COc1ccc2c(CC(=O)Nc3ccc(-c4cc[nH]n4)cc3)coc2c1
",4.0127,0.551125505599,2.4516108659818787
"O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",4.596,0.5849564350990001,2.7674919036163
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)S[C@@H]2NN=C3C(Cl)=CC(C(F)(F)F)=CN32)c1C
",4.22334,0.6355188642180001,4.455019625858339
"O=C(Nc1cnc2ccccc2c1)c1sccc1-c1ccc(F)cc1
",5.3547,0.523803743914,2.0237941234263794
"CC/[NH+]=C(\NCC(=O)N1CCCC1)NC[C@H]1C[NH+](C)CCN1C
",-3.9268,0.304366155481,4.988078551698099
"COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCCC3)cnc2n1C[C@H]1CCCO1
",4.095,0.511600290745,3.0960747088346343
"CN1CCOc2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2C1=O
",3.1261,0.872430790857,2.0645922979317892
"O=C1[C@@H](N[C@H]2CCOc3ccccc32)CCN1c1ccc(Cl)c(F)c1
",3.6978,0.88195613766,3.1456902811730982
"C[NH+](Cc1ccccc1)CC1CC[NH+](Cc2cc(C(N)=O)cs2)CC1
",0.3568,0.671506373526,4.7841369994036915
"CN(NC(=O)Nc1cccc2cccnc12)C(N)=O
",1.2818,0.680054253512,2.4050292047727027
"C[C@@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)[NH+]1CCCSCC1
",2.4273,0.893834942428,4.1769386113805735
"CCC(=O)N1CCc2cc(-c3ccc(C(=O)NCc4ccccc4OC)cc3)ccc21
",4.5913,0.613428124282,2.0602210761175237
"O=C(NCCOCC(F)(F)F)Nc1cccc(N2CCCC2=O)c1
",2.5138,0.777475032343,2.241550140384966
"C[C@@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1
",2.2977,0.651099042774,4.030302363983468
"O=C(CSC1CCCC1)N[C@H]1CCCc2ccccc21
",3.856,0.88276560049,2.638378709857081
"[NH3+][C@@H](Cc1cccc(O)c1)[C@H]1CSCCS1
",1.3938,0.868163402007,4.227480580545457
"Cc1ccc(-c2nc(C(=O)OCc3cc(=O)n4ccsc4n3)cs2)cc1
",3.54492,0.492117122892,2.41105348946366
"C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCCN1S(C)(=O)=O
",-0.1882,0.84342762691,3.1184850851431376
"CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
",3.2895,0.921922802416,2.002299451507101
"CC(C)CCO[C@H]1CCN(C(=O)Nc2ccccc2-n2cccn2)C1
",3.5412,0.852749326528,2.7828158455575402
"C[C@H](CNC(=O)N[C@@H]1CCC[C@@H]1CO)Oc1ccccc1F
",2.0532,0.7564016163580001,3.2070156032438364
"CCCC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(C)c(O)c2)C1
",2.15042,0.876839210868,2.5724736131239627
"Cc1cnc([S@](=O)C[C@@H]2CCCC[NH2+]2)nc1Cl
",0.66192,0.6624804480950001,5.134691203760088
"Nc1nc(NC2(CO)CCCCC2)ccc1[N+](=O)[O-]
",1.6791,0.56849635305,2.71310351536777
"CSc1nc2ccc(NC(=O)N(C)Cc3ccco3)cc2s1
",4.2751,0.6946718465,2.3430134670768665
"O=C(C[C@@H](O)c1ccc(Cl)cc1)NCCc1ccccn1
",2.5174,0.860559955417,2.4131097682746048
"CCN(CC)C(=O)[C@H](C)NC(=O)[C@@H]1CC[NH2+][C@@H]1C
",-0.6687,0.7147364506980001,4.368316760138324
"Cc1ccc(C)c(Oc2ccc(CNC(=O)c3ccc4c(c3)OCC(=O)N4)cn2)c1
",3.75164,0.65751574922,2.3454541758508918
"O=C1OC(/C=C\c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccccc1
",3.6044,0.363422425655,2.4350154126856705
"CC1(C)C[NH+](C[C@H](O)Cn2c(-c3ccccc3)noc2=O)C1(C)C
",0.5675,0.855635245018,4.268426569266194
"C[C@H]1[NH2+]CCC[C@@H]1C(=O)N1CCOC[C@H]1C
",-0.4044,0.686842220366,4.630471540263973
"COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cc[nH]n1)CC2
",0.2954,0.839490325437,3.8099128680753265
"O=C(CC1(O)CCCC1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",2.8831,0.8753857136450001,3.1039027361317544
"Cc1cccc(C(=O)N2CCCC[C@H]2C[C@H](C)O)c1O
",2.46622,0.891337332639,2.963199211017264
"Cc1ccc(CN(C(=O)NCc2ccc3c(c2)OCO3)C(C)C)o1
",3.43692,0.892979622514,2.3080536184696547
"COc1ccc(Cl)cc1NC(=S)Nc1cccc(O)c1
",3.8631,0.72768124118,1.8229218393474795
"Cc1ccc([C@H]2CCCN2C(=O)CCSc2ccccn2)cc1C
",4.54434,0.716154968857,2.661178684273924
"CSC1=NS[C@@H](NC(=O)c2ncn[nH]2)N1
",-0.2115,0.6436304558529999,4.3843864580595895
"C[C@H](NC(=O)[C@@H]1CCCS1)c1ccc(-c2cccnc2)cc1
",3.8214,0.904060868543,2.960255190644752
"Cc1[nH+]ccn1C[C@@H](C)C(=O)N1CCN(Cc2noc3ccccc23)CC1
",1.73232,0.693082034121,3.6930390919289784
"C=CCN(CC=C)C(=O)NC[C@]1([NH+](C)C)CCC[C@H](C)C1
",1.4634,0.692303455503,4.588608272716074
"CC(C)CCCNC(=O)OCCO
",1.1411,0.623794749918,2.0406973324264084
"CC1(C)CC(=O)C2=C(C1)Nc1c(C#N)cnn1[C@H]2c1ccccc1
",3.4128800000000004,0.8567228804160001,3.3197786350903726
"CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(Cl)cc1
",3.2722,0.677907693661,2.2215492404294555
"CC[C@H](C)N1C(N)=[NH+]C[C@H]1[C@@H]1CCOC1
",-1.0991,0.65710436493,4.919510689214063
"[NH3+][C@H](Cc1cnc2[nH]cccc1-2)C(=O)[O-]
",-1.5826,0.670293954386,4.2815504754375615
"O=C(Nc1ccccc1C(=O)N1CCCCC1)C(=O)NC1CC1
",1.5298,0.8381895117739999,1.896618352855489
"NC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
",2.6423,0.8922784394750001,3.616250138627096
"Cc1c([N+](=O)[O-])cc(C(=O)NC2CCCCCCC2)cc1[N+](=O)[O-]
",3.65412,0.64799295273,2.167476160633376
"COC[C@@H]1CCN(c2cncc(C[NH2+]C(C)(C)C)n2)C1
",0.8112,0.8804896828569999,3.8731955146624446
"C[C@H]1C[C@H](C)C[NH+](CCCCNC(=O)N2CCO[C@H](c3ccccc3)C2)C1
",2.1105,0.7523789545899999,4.254437429120526
"[NH3+]C1(CC(=O)NC2CCS(=O)(=O)CC2)CCC1
",-0.7655,0.7307720230399999,3.310378956422496
"O=C(OC[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc2ccccc2oc1=O
",2.0548,0.558615412068,3.8235366962210406
"Cc1nc(C2CCCC2)sc1C(=O)Nc1ccc2c(c1)NC(=O)CO2
",3.69232,0.8535824945839999,2.4659454669458736
"O=C(CCN1C(=O)NC2(CCCC2)C1=O)NC[C@H]1COc2ccccc2O1
",1.1973,0.765436327167,3.327053997167863
"C[C@@H]1CCCN(C(=O)c2cn(C)nc2C(C)(C)C)[C@@H]1C
",2.9782,0.7834072570880001,3.3227809289220005
"COc1ccc(CNC(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1
",1.9584,0.929957295784,2.4890748896445767
"C[NH2+][C@]1(C(=O)[O-])CC[C@H](Sc2ccc(Cl)cn2)C1
",0.0615,0.873272860547,4.791292547911448
"O=C(CN1CCCc2ccccc21)Nc1ccccc1C(=O)Nc1ccccc1
",4.3302,0.658534411158,1.8526551477655675
"CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccc(Cl)cc2)CCO1
",4.1469,0.751569543851,3.990994257846622
"CC(C)(C)c1ccc([C@H](C#N)NC(=O)Cc2coc(-c3cccs3)n2)cc1
",4.62418,0.670140563374,3.0310780206116306
"CCCCOC(=O)c1sc2[nH+]c(C)cc(C)c2c1N
",2.87134,0.685661591161,3.4676797127552863
"CCOC(=O)[C@H]1CCc2sc(NC(=O)c3csc(-c4ccccc4)n3)nc21
",4.1118,0.6284353933429999,2.88490654755028
"CC(C)C[C@](C)(O)C[NH2+][C@H]1CCOC2(CCCC2)C1
",1.8387,0.8059040604500001,5.0183709941282855
"Cc1cccc(-n2cc(CN3CCc4[nH]ncc4C3)c(-c3cccc(F)c3)n2)c1
",4.26822,0.545814573152,2.5596413921094605
"O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1
",2.4004,0.741395920087,2.7707575561462363
"NNc1nc(Nc2cccc(Cl)c2)nc(N2CCOCC2)n1
",1.3908,0.579513632886,2.3308293668021403
"Cc1ccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1
",3.21944,0.7630370460729999,3.639336534455788
"C[C@H]1OCC[C@H]1C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
",2.6316,0.63052067599,3.2834600945784223
"O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=[NH+]/Cc1ccccc1
",0.4021,0.492387998733,3.4465365438056983
"COc1cc([C@H](C)NC(=O)C2CC2)ccc1OC(C)C
",3.0696,0.858634501077,2.288047071439001
"Cc1noc(C)c1CN1CCN(C(=O)c2ccc(N(C)C)nc2)CC1
",1.7104400000000002,0.848595409831,2.313968159253566
"O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@@H](OCc2cccnc2)C1
",3.4322,0.7208940885680001,2.822681347289338
"Cc1ccc2c(c1)N(C(=O)Cn1cccc(S(=O)(=O)N3CCCCCC3)c1=O)CCO2
",2.14702,0.722066037972,2.515909472833167
"CC[NH+]1CCN([C@@H](C)CNC(=O)c2ccc(SC(F)F)cc2)CC1
",1.34,0.730522795273,3.8742516039564494
"Cc1ccc(-c2noc(CN3C(=O)COCC3=O)n2)cc1F
",1.06952,0.799106763582,2.4001350197177747
"O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccc2c(c1)OCO2
",2.5475,0.7789986342499999,1.944910720232892
"O=C(NCc1cccc2ccccc12)c1ccc(Br)nc1
",3.9273,0.709141630307,1.88059494451792
"CC(=O)N1CCN(C(=O)[C@H](C)Sc2ccc(-c3ccccc3)cc2)CC1
",3.5249,0.757516639912,2.365104285954743
"Cc1cccc(NC(=O)CSCC(=O)Nc2cn(C)c(=O)cc2C)c1
",2.3125400000000003,0.830643662982,2.226158259588015
"CCNc1cc(C(=O)N2CCCC2)ccc1OC
",2.363,0.889770630349,1.7425466477113716
"CC(C)c1nc2n(n1)C[C@@H]([NH2+]Cc1ccc(-n3cccn3)cc1)CC2
",1.6656,0.776402538539,3.988762315525928
"COc1ccc(S(=O)(=O)NC[C@H]2CC=CCC2)cc1C
",2.63822,0.84677614053,2.6879795805965094
"CC(C)Cc1cc(NC(=O)Cc2coc(-c3cccs3)n2)n(C)n1
",3.5163,0.725426460319,2.6693506772931865
"CN(C)/C=C\C(=O)c1cnc(-c2ccccc2)s1
",3.0681,0.616540853879,2.405440765358429
"C[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2
",3.3184,0.6375789915969999,3.464680537733444
"C[C@@H](Sc1nnc(-c2ccccc2F)n1C)c1c(F)cccc1F
",4.7527,0.608704971771,2.7221565408106407
"Cc1cccc(-c2[nH]ncc2CN(C)[C@H](C)CS(C)(=O)=O)c1
",2.25002,0.888046284385,2.9975518127215004
"CCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(C)c(F)c3)cc(=O)n21
",4.29312,0.406603932314,2.7652139824635604
"Cc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F
",3.13042,0.442295517239,3.678481329918859
"C[C@H](CNC(=O)[C@@H]1CCOc2ccccc21)Nc1ccccc1
",3.1695,0.878977929093,2.8817577215294157
"Cc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)c1
",2.79996,0.5720469391690001,2.4157803257277517
"COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1
",2.64302,0.435275190116,2.4940955885497833
"CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C)c(-n2cccc2)c1
",4.72802,0.4555198847950001,2.5640815008051945
"C[C@H](C[NH+]1CCCCC1)NC(=O)Nc1c(F)cccc1Br
",2.167,0.760741959215,4.041976156801332
"CC[C@@H](C)NC(=O)Nc1c(-c2ccc(F)cc2)[nH]c2ccccc12
",4.894,0.6009223404089999,2.524034064954627
"O=C1CCCCN1C[NH+]1CCC[C@@H]1C(=O)N1CCSCC1
",-0.4209,0.7988155745819999,4.499880868455107
"COc1ccc(N2C(=O)[C@H](Cc3ccc(C)cc3)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1
",4.3393,0.388230705311,2.999600420281313
"CCO[C@H](C)C(=O)N[C@@H](CC)Cc1ccccc1
",2.5489,0.804651082259,2.6380300863729857
"COC(=O)CSc1nnc(NN)s1
",0.0888,0.330102730294,2.5173897500088263
"C[NH2+][C@H](c1ccn(Cc2ccccc2)c1)C(C)C
",2.4267,0.832758719569,3.5604524335628573
"C[C@@H]1CC(C(=O)N(C)CCC#N)C[C@@H](C)O1
",1.56208,0.737385978169,3.452597940738348
"CC(=O)N1CCc2c(NCCOC(C)C)nc(C)[nH+]c2C1
",0.94562,0.832673831769,3.5853054241456963
"CC[C@H](C)[C@@H](C)[NH2+][C@@H]1CCOC2(CCC2)C1
",2.0861,0.783456865522,5.2188667790154994
"CCOc1ccccc1C(=O)Nc1cc(-c2ccco2)nn1-c1nc(C)cc(=O)[nH]1
",3.17502,0.5018138805100001,2.618965624866993
"CCS(=O)(=O)C[C@H](C)NC(=O)N1CCC[NH+](CC2CCCCC2)CC1
",0.6901,0.731245266805,4.332246599854417
"CC1(C)CCC[C@@]1([NH3+])Cc1ccc(C(F)(F)F)cc1
",3.4387,0.836048786794,3.4659158153488523
"COc1ccccc1N1C(SCc2ccc(F)cc2Cl)=N[C@@H]2CS(=O)(=O)C[C@H]21
",3.7627,0.702725140006,3.328345445550063
"Cc1ccc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cn2c1
",3.73762,0.711106241674,2.1936257356497717
"FC(F)(F)c1ccc(C2=NO[C@@H]([C@H]3C=C(C4CC4)N=N3)N2)cc1
",3.4412,0.907102473078,4.29667405465668
"Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)o1
",3.92272,0.8489063038670001,3.002747308047601
"N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1cccnc1
",2.68988,0.753686848888,3.1538253254588278
"CCc1cccc(NC(=O)CNS(=O)(=O)c2cccc(Cl)c2)c1
",2.8194,0.833383757776,1.8448318402815251
"CC(C)C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
",1.6392,0.913060008165,3.1683843447182483
"CC1=C([C@@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)c2c(C)n[nH]c2[O-])[C@@H](O)N=N1
",4.86762,0.526049217062,4.076943743293813
"CCCNC(=O)[C@H](C)Sc1nc2c(cc1C#N)CCCC2
",2.83888,0.843493201056,2.872595713515805
"Cn1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1C(F)(F)F
",3.3572,0.651334234596,2.2443362990284257
"CCCCOc1ccc(C(=O)N2CCN(C3=[NH+]N=C(c4ccccc4)CS3)CC2)cc1
",2.211,0.7063014802009999,2.8560864593082296
"CCN(C(=O)c1ccc2ccccc2n1)[C@@H](C)CS(=O)(=O)CC
",2.5201,0.81274599998,2.861667019717366
"Cc1ccc(NC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)cc1O
",4.06962,0.756823204261,2.617996428106116
"Cc1ccc(C)c(-c2csc(=O)[nH]2)c1
",2.72024,0.7588384482580001,2.4814438993016044
"c1cc(C[NH2+]C2CC2)ncc1OC[C@H]1CCOC1
",0.7227,0.8219098428530001,3.908874374995453
"O=[N+]([O-])c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1
",4.3295,0.48916620883,3.3916088406372453
"CC[C@](C)(CO)Nc1ncnc2ccc(F)cc12
",2.3418,0.873811226154,2.887624650757429
"Cc1ccc(-c2nc3ccccc3n2CCNC(=O)Nc2ccc3c(c2)OCCO3)cc1
",4.60462,0.465362715796,2.2038568324123027
"CC[NH+]1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
",3.177,0.595680109413,3.94408003426456
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)cs2)cc1
",3.53752,0.647159913451,2.108324704425975
"C[C@@H]1C[C@H]1NC(=O)NCCC[NH+](C)CC(F)(F)F
",0.1611,0.6056916428760001,4.636035643117047
"Cc1csc(-c2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)c(C)s2)n1
",4.90608,0.6716750855060001,2.393636300493513
"Cc1cccc2[nH]c(C3CCN(C(=O)Cc4c[nH]c(=O)[nH]c4=O)CC3)nc12
",1.19662,0.652918045533,2.6044524353644953
"Cn1cc(C[C@H]([NH3+])[C@H]2CSCCS2)cn1
",0.4217,0.856025173814,4.647692780973896
"Cc1cscc1C[NH2+]CC1CC[NH+](C)CC1
",0.04462,0.76249275551,5.3227963014352895
"CC[C@@H](C)N(CC)C(=O)c1csc(C#CCCO)c1
",2.7426,0.83757890229,3.3451162156273067
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCC[C@H]2CCC[C@@H]21
",0.8312,0.725339140944,4.141933054142409
"Cc1cccc(CS(=O)(=O)CC(=O)Nc2ccccc2C(F)(F)F)c1
",3.56732,0.85283202197,2.094789245226416
"O=C(NCc1cccc(Cl)c1)c1snc2c(=O)n(Cc3ccccc3)cnc12
",3.4847,0.533991454132,2.3376861771412947
"CCOc1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(O)c(Cl)c2)cc1
",4.6433800000000005,0.56134881879,2.2052244803238
"CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NCc1cn(C)nc1-c1cccs1
",2.8725,0.840869889961,3.4881313914498615
"Cc1ccnc(NNC(=O)c2cc(-c3ccccc3)c(C)[nH]c2=O)c1
",2.81064,0.636244847245,2.3228757215504228
"O=C(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",2.1601,0.8693331833069999,2.39037353786523
"CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1
",3.8129,0.597171928756,2.008613139157248
"CS(=O)(=O)c1cccc(NS(=O)(=O)CCCC(=O)[O-])c1
",-0.6381,0.743675880544,2.6190899608486227
"N#Cc1ccccc1CSc1nc(C(F)(F)F)nc2ccccc12
",4.8125800000000005,0.482560200816,2.3170637994651315
"CC(C)(C)CC(=O)N1CCC([NH2+]CCCN2CCOCC2)CC1
",0.6993,0.7439478653399999,3.3115802463466157
"Cc1ccccc1OCCCN(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1
",3.01342,0.6966931605560001,2.685448152898612
"O=C(NCc1cccs1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12
",5.1691,0.421080442529,2.451256103509968
"Cc1noc(C)c1[C@@H](C)NC(=O)NCC(C)(C)NS(C)(=O)=O
",0.97944,0.7287281047769999,3.2375227843814187
"Cc1cccc(C(=O)NCCc2ncc(C)s2)c1
",2.73244,0.913474373625,2.049409996127661
"COC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2nc(C)ccc2c1=O
",2.78362,0.693075672027,2.163885346453407
"CCN(C(=O)Cn1cc([N+](=O)[O-])cc(C(=O)OC)c1=O)C1CC1
",0.5539999999999999,0.437580829537,2.4658235056346154
"COC(=O)N1CCC([NH2+][C@H](C)c2ccc(CCNC(C)=O)cc2)CC1
",1.2204,0.8214120854350001,3.4652778235795183
"CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccc(OCC(F)(F)F)nc2)c1
",4.2596,0.76066394837,2.2378870993185327
"Cc1cccc(O[C@@H](C)C(=O)N[C@H](C)c2cn(C)nc2C)c1
",2.68164,0.919684053266,2.866878171413981
"C/[NH+]=C(/NCc1cc(C(C)C)no1)N1CCc2cc(OC)c(OC)cc2C1
",1.0295,0.610792003349,3.1855978241862
"O=C(CCC1CCCCC1)Nc1ccccc1C(=O)NC1CC1
",3.8778,0.809879426602,1.8449048079388677
"C[C@@H]([NH3+])c1n[nH]c(-c2ccc(I)cc2)n1
",1.3792,0.8309749602940001,3.6170471787342637
"O=C(OCc1nc(C2CC2)cs1)[C@H]1CN(Cc2ccccc2)CCO1
",2.9647,0.73616862486,2.9047602080443666
"C[C@H](NC(=O)NCCc1ccc(O)cc1)c1nc(C(C)(C)C)no1
",2.6756,0.77824011884,2.7880960147695166
"CS(=O)(=O)C[C@@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
",3.0403,0.8199898892470001,4.0467735643077365
"Cc1cc(Sc2ccncc2)c([C@@H](C)[NH3+])cc1F
",2.98322,0.915252700605,3.475776035372811
"COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
",4.0725,0.543525876163,2.065796061922564
"CCOc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1
",3.88692,0.873545591225,1.8611039177380901
"COc1cccc2cc(C(=O)N(Cc3ccsc3)CC(F)(F)F)oc12
",4.7076,0.625288898019,2.5176648625502693
"COc1ccc(O)c(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1
",3.1444400000000003,0.587534393386,1.9223375751716367
"COC(=O)C[C@H]1NCCNC1=O
",-1.3625,0.53346351108,3.05208099596356
"CC(C)c1[nH+]ccn1CC1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1
",2.9395,0.8325695374969999,4.353972376713398
"CC(C)Cc1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)[nH]n1
",1.6769999999999998,0.939105273254,3.2523604940401816
"CCOC(=O)c1ccc(N2CCC[C@@H]2c2cc(C)on2)nc1
",2.89622,0.802198469783,2.856545109424797
"CCCNC(=O)c1cccc(C(=O)NCc2ccc(C(N)=O)o2)c1
",1.4483,0.720054225644,2.0202162712690086
"Cc1ccccc1CN(C)C(=O)CSc1nnc(-c2cccs2)n1C1CC1
",4.40062,0.530043618811,2.3322478399599014
"C[C@@H](Sc1nnnn1C1CC1)C(=O)N[C@@H]1C[C@H]1C
",1.0132,0.8174306416859999,3.3962159163392664
"CC[C@@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C)c2)c1=O
",2.27922,0.698677297509,2.5838688471414386
"CCNC(=O)c1cc(-c2cccc(OC[C@H]3CCCO3)c2)nc(N)n1
",2.0333,0.837177083826,2.752223537865232
"O=S(=O)(Nc1cc(F)ccc1F)c1ccccc1C(F)(F)F
",3.7844,0.8405848712430001,2.005167424983368
"CCO[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2ccccc2OC)cs1
",3.1822,0.875539689744,2.9758033362491467
"O=C(Cc1csc(-c2cnccn2)n1)NC1(c2ccc(Cl)cc2)CCC1
",3.9916,0.696363956517,2.5543353356175067
"Cc1c(C(=O)NCCc2ccc(OC(F)(F)F)cc2)sc2nc3n(c(=O)c12)CCCCC3
",4.3639199999999985,0.5820700176820001,2.5140848193190153
"C=CCNC(=O)NC(=O)[C@H](C)Nc1cccc(CC)c1
",2.0612,0.699080742666,2.609308656520586
"O=C(NCC[C@@H](O)c1cccs1)C(=O)NCc1ccccc1
",1.6042,0.714270772481,2.516767087446775
"CC[NH2+]Cc1ccc(CN(C)c2ccccc2F)nc1
",1.9404,0.8779545266419999,3.076761949237591
"Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12
",4.92724,0.372123599286,3.0707914405342303
"CNc1cc([C@@H]2CN(Cc3ccc4[nH]ccc4c3)CCO2)nc(C)n1
",2.88152,0.760186145407,3.166987394556487
"Cc1cnc(C(=O)N2CCN(C(=O)C[NH+](C)C)CC2)cn1
",-1.78608,0.758598557406,3.119807280909624
"CN(C(=O)c1cc(N2CCNC2=O)ccc1Cl)C1CCOCC1
",2.1206,0.922157371164,2.4828602463466147
"N#CCS(=O)(=O)NC[C@H]1CC[C@H](C(=O)[O-])O1
",-2.27312,0.6197616031100001,4.173518870970907
"Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1
",2.97522,0.656425000078,2.898839077120483
"CC[NH2+][C@@H](C)CC(C)(C)Cc1nc(C)c(C)s1
",2.69054,0.828335411505,4.274917345067608
"Cc1ccc(NC(=O)C[NH+](CCc2ccccc2)[C@H]2CCOC2)c(C)c1
",2.15844,0.803767164586,3.751477380613963
"NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12
",1.6652,0.578461802509,4.195144557103806
"CCO[C@H]1CCCN(C(=O)N[C@H]2CCc3c(Br)cccc32)C1
",3.6469,0.862922644365,3.1592736659194762
"CC(=O)N[C@H](CC(=O)N(C(C)C)C1CCOCC1)c1ccccc1
",2.6699,0.867738973707,2.7984509150930745
"COc1ccc([C@H](C(C)C)N(C(C)=O)[C@@H]2CCOC(C)(C)C2)cc1
",4.1984,0.7784843703450001,3.3630324111166523
"CSc1ccc(C(=O)N2CCC[C@H](C)[C@@H]2C[NH3+])cc1
",1.8911,0.864355016216,3.4674322192902043
"CC(=O)N1CC[C@@H]2[C@@H](CCC[NH+]2Cc2ccc(-c3ccccc3C)cc2)C1
",3.07772,0.8798417510200002,4.054692458706324
"O=C1CCN(C2CC2)c2cc[nH+]cc2N1
",0.8117,0.7474125689640001,3.7940866071760087
"COC[C@@H](C)N1CC[NH+](Cc2cc(=O)oc3cc(NC(C)=O)ccc23)CC1
",0.4868,0.7345829877940001,3.906732474052927
"CCCOc1ccc(C[NH+]2CCC(c3n[nH]c(C)n3)CC2)cc1OC
",1.87302,0.8092271959980001,3.5299608515612584
"CCCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
",3.1101,0.8698868725669999,2.147421049494449
"COc1ccc(Cl)c(C[C@H]([NH3+])C(=O)[O-])c1F
",-0.6094,0.80357238604,3.876906491322636
"BrCC[C@@H]1OCCc2ccccc21
",3.0854,0.7138943612659999,2.89784889380268
"C/C(=C/C(=O)NC[C@@](C)(O)c1cnn(C)c1)c1ccccc1F
",1.9864,0.8332031288070001,3.169792294442644
"CCN1CCC(=NNC(=O)c2ccc(C(=O)NN=C3CC[NH+](CC)CC3)cc2)CC1
",0.6725,0.609733917857,3.462851671378621
"C/C(=C\C(=O)NCc1nc(-c2ccco2)n[nH]1)C(C)(C)C
",2.6733,0.843754016049,2.9337961403260686
"Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CCl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
",4.28092,0.5775644914370001,3.5204913744379427
"CC(C)OCC[NH+]1CCN(CCn2cncn2)CC1
",-1.0964,0.717932384497,3.9331169155524885
"C[NH+](C[C@@H](O)Cn1cccn1)C[C@H](O)C1CC1
",-1.4704,0.577144404918,4.756010857885492
"COCc1nc(C)c(C(=O)N[C@H]2CCCc3ccc(F)cc32)s1
",3.54442,0.908222194721,2.8343789385677485
"CCc1ccc(NC(=O)N2CCN(Cc3ccc4nccnc4c3)CC2)cc1
",3.5419,0.7397641350059999,2.0678403776833
"CCOC(CNC(=O)[C@H]1C[NH2+]C[C@@H]1C)OCC
",-0.669,0.610140559644,4.494282590830465
"O=C(NCC1([O-])CCC1)N[C@@H]1CC[NH+](CC2CCCC2)C1
",-0.584,0.66113672401,4.899483819274779
"O=C1CC[C@H]([NH2+]Cc2cc(Cl)cs2)CN1
",0.7435,0.824799153673,4.582341377558696
"FC(F)(F)c1csc(CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)n1
",3.6484,0.786417614979,3.7043967428425533
"CC[C@H](Nc1ccc(CC(N)=O)cc1)c1ccccc1
",3.2776,0.830201622034,2.219403481695412
"CCN(CC)C(=O)N[C@@H](c1ccccc1)C(C)(C)C
",3.8252,0.8512943798579999,2.573710385484599
"CN(C)C(=O)C(C)(C)[NH2+]CC(=O)NC(=O)NCC(F)(F)F
",-1.1953,0.627502888715,3.5168195275439262
"O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
",4.1944,0.717947211147,2.3065260741774978
"CC(C)(CNC(=O)c1cnc(Oc2ccccc2)cn1)C(N)=O
",1.5102,0.8481209774609999,2.321609003743065
"Cc1ccc(NC(=O)[C@H]2C(=O)N[C@]3(C)C[C@H]2c2ccccc2O3)cc1
",2.96202,0.820802609476,3.991947045980396
"Cc1cc(NC(=O)C(=O)NCCc2ccsc2)c2ccccc2n1
",2.90212,0.712146577423,2.182000028070286
"C[C@H]1CC(N2CCN(C(=O)N3CCOCC3)CC2)C[C@@H](C)O1
",1.0122,0.735158015062,3.39355367484965
"Cc1nc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)Nc4cccs4)C3)c2)cs1
",5.06262,0.587255843095,2.820527882550476
"[NH3+][C@@H]1CCCC[C@H]1c1nc(-c2cc(F)cc(Br)c2)no1
",2.9063,0.905702798471,3.7420529173109713
"CNC(=O)c1ccc(NC(=O)C(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)cc1
",-0.098,0.664756791751,3.720596465324812
"O=C(C[NH+]1CCS(=O)(=O)CC1)N/N=C/c1cccs1
",-1.4885,0.556268672375,4.026674584550158
"CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1
",3.8114,0.8160657957649999,2.0556936191276804
"COc1cccc(C(=O)N(C)Cc2ccc(F)c(F)c2)c1O
",2.9512,0.93575714184,1.963057203340604
"Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)CCNC(=O)C(C)(C)C
",3.35802,0.797797962341,2.5614895629504435
"CC(C)CCC(=O)NNC(=O)N1CC[C@H](C)C[C@@H]1C
",2.2838,0.7736038872229999,3.1874168346748193
"COC[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
",2.2535,0.8465271056010001,2.6521109428126604
"CC(=O)NCCC(=O)Nc1ccc(N2CCCCCC2)cc1
",2.5317,0.877019848291,1.7591035769669767
"O=C(O[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccnc1)C1=Cc2ccccc2OC1
",2.4371,0.757458993817,3.328521681449808
"CC(C)CCNc1ncc([N+](=O)[O-])c(N)n1
",1.425,0.585313907582,2.4718518742749875
"Cc1cnn(CCC[NH+]2CCC[C@@H]2c2ccccn2)c1
",1.39662,0.901271457109,4.472963217180592
"O=Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
",1.5653,0.649319308553,1.9428136204321689
"CN[C@]1(C#N)CCC[C@H]1CCSc1ccc(Cl)cc1
",4.1040800000000015,0.7992349626749999,3.666934783392768
"O=C1CN(c2ccc(NC(=O)COc3ccccc3)cc2Cl)CCN1
",2.2937,0.8604618764740001,2.019803159253565
"Cc1cccc2cc(C(=O)N3C[C@@H]4CCC[C@H](C3)C(=O)N4)n(C)c12
",2.22742,0.8762502326549999,4.148083065928631
"O=C(Nc1ccccc1F)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
",4.9791,0.510150269394,2.0388434420985586
"Cc1ccc(NC(=O)[C@@H]2C=C(c3ccncc3)N=N2)cc1C
",3.51244,0.918775703873,3.179784669864357
"Cc1ccc([C@H](C)[NH2+]C[C@H](O)COC2CCCC2)cc1F
",2.07862,0.8124978840289999,3.897954666732407
"C[NH+]1CCN(C[C@@H](O)COc2ccc3oc4ccccc4c3c2)CC1
",1.156,0.74038503146,3.5847675842298266
"CCn1nc(C(C)C)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C
",1.92182,0.8505326756910001,3.3240675002995594
"CC(C)[NH2+][C@@H](C(=O)[O-])c1c[nH]c2ccc(Br)cc12
",0.6932,0.8872976830399999,4.085738277131053
"Cc1ccc(O[C@H](C)C(=O)NC2CC2)c(C)c1
",2.34934,0.867429356531,2.1968465758368367
"CC(=O)N[C@@H](C)C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1
",2.6168,0.756745032405,2.546236660358032
"O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1F
",3.7058,0.8628547331440001,1.7893052690756461
"Cc1ccc(CNC(=O)[C@H]2Cc3ccccc3S2)c(N(C)C)c1
",3.39422,0.916077945705,2.808978701881358
"Cc1nc(C[C@H](O)[C@H]2CSCCO2)cs1
",1.48692,0.8843862730050001,3.89251389009733
"Cc1noc(C)c1CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
",3.80734,0.704544508496,2.7722750053441616
"CCOC(=O)[C@]1([NH2+]C(C)C)CC[C@@H](n2cc(Cl)c(C)n2)C1
",1.84362,0.8493065610449999,4.485410701865872
"COc1cc(/C=C2\SC(Nc3cc(C(=O)[O-])ccc3C)=NC2=O)cc(OC)c1OC
",2.46672,0.700051910984,2.7096690281042712
"Cc1c(C(=O)Nc2ncc(Cl)cc2Cl)oc2c1C1(CCC2)SCCS1
",5.51122,0.6813451548720001,3.6058901684177784
"CCN(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)C1CCCC1
",2.94152,0.831572211389,2.6390046427700504
"C[C@H](NC(=O)N1CCC2(CCCCC2)C1)c1nc(C(C)(C)C)no1
",3.7939,0.865908066391,3.6202306794682304
"CN(CCS(C)(=O)=O)S(=O)(=O)c1ccc(CCl)cn1
",0.4855,0.724559825124,2.6622240204475944
"Cc1csc(NC(=O)CN[C@H](C2CCCC2)C(F)(F)F)n1
",3.10072,0.865007934368,3.1152342245080265
"OC/C=C/c1cn2ccccc2n1
",1.3398,0.7537850608,2.7882806406970846
"Cc1cccc([C@@H]2C(=O)NC(=O)C[C@@H]2C2CCOCC2)c1
",2.16792,0.8509369253919999,3.300075357736317
"O=c1occ(CN2CCN(c3ccccc3)CC2)c([O-])c1CN1CCOCC1
",0.8678,0.769083754221,2.703505480872794
"COC(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1
",1.7012,0.739557430706,1.9261070514816565
"C[C@H]1CCc2nc3ncn(CC(=O)NCc4cccc(F)c4)c(=O)c3cc2C1
",2.3718,0.754459425114,2.9115810001974065
"CSc1ccc(C(=O)N2CCC[C@@H]2c2cccc3c2OCCO3)cn1
",3.552,0.76860664629,2.9225212196355166
"CCn1ncc(CNCc2ccccc2C(F)(F)F)c1C
",3.52002,0.893784446656,2.241349986479916
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4c3C(=O)NC4=O)C2)cc1
",1.6182,0.683353777781,2.7106858196145933
"C[C@H](c1ccccn1)N(C)C(=O)Cc1csc(N2CCNC2=O)n1
",1.8298,0.902714236302,3.1312876848641285
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(=O)N(C)CC(=O)NC(C)C
",1.41064,0.7850179540309999,2.3503375529865984
"CCC[NH2+][C@H](c1cccc(OC)c1)c1cscc1Br
",3.582,0.832807574084,3.972546886238748
"CCC(=O)N1CCc2cc(-c3ccc(C(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)ccc21
",4.6237,0.522891462569,2.226976210542565
"O=C(Cc1cccs1)N1CC[NH+](Cc2nnnn2-c2ccc(Cl)cc2)CC1
",0.847,0.696126969712,3.3745536151973194
"CCc1ccc([C@H](C)CC(=O)Nc2nonc2C)cc1
",3.07272,0.8977539708969999,2.714806503673433
"CCS[C@@H]1CCC[C@H](NC(=O)N[C@@H](C)c2c(C)noc2C)C1
",3.71594,0.8412866449869999,3.7407126011692315
"CNC(=O)c1ccc(Cl)c(NC(=O)CCC(=O)OC)c1
",1.5913,0.815753455797,1.7989029748786152
"Nn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(F)cc1
",1.9026,0.686186107104,2.084724388358449
"CC(=O)c1cccc(-c2cc([C@@H]3CC[NH+](C/C=C/C(C)C)C3)ccn2)c1
",3.5356,0.6243834748520001,4.214311517828098
"CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Cc1ccc(F)cc1F
",3.9886,0.660634974542,2.307502785014844
"CS[C@@H]1CCCC[C@H]1[NH2+]C1CCN(C(=O)OC(C)C)CC1
",2.2334,0.8673770437109999,4.3231043407871645
"O=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCC2(CC1)OCCO2
",3.3349,0.668571254888,3.4322292694281757
"Cc1nc2ncnn2c(C)c1CCC(=O)O[C@@H](C)[C@H]1CCCO1
",1.7844400000000002,0.787690633456,3.5156615102779813
"CCC(=O)N1CCC([NH2+]C[C@H](O)c2ccc(F)cc2)CC1
",0.8235,0.858478652004,3.5819881515862093
"CCC(CC)([C@H]([NH3+])Cc1c(Br)c(C)nn1C)N(C)C
",1.76442,0.8693883284460001,4.2412578229211135
"Cc1cc(C=O)ccc1OCCOC(C)C
",2.61132,0.546359699223,2.0710142096140665
"NC(=O)NCc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
",2.5495,0.620473543066,2.004135335617507
"C[C@@]1(c2ccccc2)NC(=O)N(CCc2ccccn2)C1=O
",2.0913,0.882213788536,2.4924923621720487
"O=C(CCCn1c(=O)c2cccn2c2ccccc21)N1CCCCCC1
",3.437,0.707743255896,2.212017748572972
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H]2CCCNC2=O)cc1
",2.5563,0.699769504752,2.6330460144186048
"CC[C@](C)(C#N)[C@H](O)c1cccc(C)c1C
",3.27672,0.829828226963,3.465610871993139
"COc1ccc(N[C@@H]2SC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
",3.95004,0.8804558989460001,2.6686215235890565
"COc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
",3.8958,0.759678204062,1.6676155807299369
"C[C@@H](NC(=O)c1scnc1C1CC1)C(N)=O
",0.6241,0.8223878268889999,3.1615735498455084
"Cc1ccc([C@H]([NH3+])Cn2cccn2)cc1
",1.17472,0.8075828759170001,3.2667442398127218
"CC(C)=CC[NH+]1CCN(C[C@@H]2C=NN=C2c2ccc(Cl)cc2)C[C@@H]1CCO
",1.6624,0.7025139445370001,5.002378257522892
"Cc1cc(N)cc(C)c1S(=O)(=O)N1CCCC[C@H]1CO
",1.42114,0.8352475229590001,2.7719111740031046
"O=C(NCc1cc(Br)cs1)NC[C@@H](O)c1ccco1
",2.6364,0.7773304479719999,2.9425289375207995
"COc1cc([C@@H]2N=C3C=NN(Cc4cccs4)[C@@H]3N2)ccc1O
",2.3328,0.90480519826,4.080768513722298
"CC1(C)CCC[C@@H](S(=O)(=O)C2CCCCC2)[C@H]1[NH3+]
",1.9231,0.8409301993070001,4.043323034567648
"Cc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(C(=O)[O-])cc3)n2)cc1
",2.1787400000000003,0.518060173929,3.541497798805203
"C[C@]12C[C@H](NC(=S)N1c1cccc(Cl)c1)c1cccc(Cl)c1O2
",4.9279,0.69377243897,4.125258277167928
"O=C(/C=C/c1ccc2ccc(Cl)cc2n1)NCCCn1cc[nH+]c1
",2.7235,0.550576893287,3.2880400567372696
"COc1ccc(C)cc1NC(=O)C(=O)NCC1CC[NH+](Cc2cc(C)oc2C)CC1
",1.7632599999999998,0.63382004745,3.3838086481228054
"CCC[NH2+][C@@H](Cc1cccc(F)c1F)c1ccoc1C
",3.12342,0.853975353029,3.8973990860910153
"O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1ccccc1
",3.8672,0.783636952332,2.705737129923373
"Cc1n[nH]c2ncc(NC(=O)N[C@H](CO)c3ccc(Cl)cc3)cc12
",2.77482,0.580025987667,2.908120264049648
"COc1cccc(OCCNC(=O)Nc2nnc(C)s2)c1
",2.05562,0.801444968969,2.0212474665860167
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1c(C#N)c(C)nn1-c1ccccc1
",1.1606,0.850593190624,3.2647714350192523
"CCCc1nc(C(=O)NCc2ccc(F)cc2)n[nH]1
",1.8263,0.8690257495370001,2.2198233024988774
"Cc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1
",2.84304,0.437745190785,2.4717263348542517
"COc1cccc2c1OC[C@@H](C(=O)NCCCn1nc(C)nc1C)C2
",1.66114,0.81323881398,2.952265899728721
"Cc1ccc(-n2c(N)c(C(=O)NCCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1
",4.57592,0.401378535731,2.2532774826450823
"CC(C)[C@H](CO)NC(=O)CCC1CC[NH2+]CC1
",-0.1269,0.6274785763040001,4.0699041863114696
"O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCC[C@H]1c1cccc(F)c1
",4.0804,0.853468384403,3.047000953580038
"Cc1ccc(CN(C)C(=O)[C@H]2CCC[NH+](C3CCN(C)CC3)C2)o1
",0.93552,0.903977554664,4.352832143104123
"CCn1cc(S(=O)(=O)N2CCc3cccc(F)c32)c([N+](=O)[O-])n1
",1.7017,0.627983687696,2.8240540586881178
"CCS(=O)(=O)CCN(C)C(=O)[C@H](C)Oc1ccc(Cl)c(Cl)c1
",2.6538,0.7396967030310001,2.794689823331579
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1
",4.2729,0.421065834316,2.418726357780552
"C[C@H]1CC[C@](C#N)([C@H](O)c2ccc3ncccc3c2)C1
",3.59818,0.880500353619,3.73878590484149
"CCN(CCC#N)C(=O)c1ccc(Br)s1
",2.88638,0.8474801940919999,2.446744000605042
"CCOCC(=O)NNC(=O)c1cccc(C)n1
",0.18752,0.7508245971490001,2.0826331939518496
"CCn1c(-c2ccccc2)nnc1S(=O)(=O)[C@@H](C)C(=O)NC1CC1
",1.4058,0.860497213397,2.839391818965323
"COCCn1c(C)cc(CN2CC[NH+](Cc3ccon3)CC2)c1C
",0.6400399999999999,0.822573376312,3.8143993591739647
"Cc1csc(NC(=O)CCN2c3ccccc3Sc3ccccc32)n1
",5.0830199999999985,0.670025155403,2.2033996028784344
"C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1
",-0.9272,0.612941053095,4.3765000807279195
"CNC(=O)c1ccccc1-c1cccc2ccccc12
",3.8664,0.721302360663,1.624216060643425
"Cc1nc(-c2cccc(C(=O)N[C@H]3CCC[C@H]3C)c2)cs1
",4.0369199999999985,0.895733588303,2.730984588505548
"CN1CCO[C@@H](CN(C(=O)CCCn2cccn2)c2nccs2)C1
",1.4836,0.765073520479,3.295831479304981
"COCCC[C@H]([NH2+][C@H]1CCN(C(C)=O)C1)c1ccc(Br)cc1
",2.101,0.750654232722,3.976406136674528
"CCCc1ccc(C[NH+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]c[nH+]3)C2)o1
",1.0128,0.772462295808,5.478463359762426
"CCCOc1ccc(/C=N/n2cnnc2)cc1OCC
",2.3478,0.7277814053659999,2.4323587662137194
"O=C(CCc1ccccc1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]c[nH+]2)C1
",1.8436,0.834996996406,3.964407893599081
"CC[C@@H](C#N)Oc1cc(CNc2nccn(C)c2=O)ccc1OC
",2.08198,0.840417728213,2.9655781251964037
"COc1ccc(Cl)cc1NC(=O)C(=O)N[C@@H]1CCc2ccccc21
",3.0908,0.83030660156,2.4331544269455763
"C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nc3ncc(Cl)cc3[n-]2)C1=O
",2.307,0.413093869443,3.8773866696266506
"Cc1csc(SCc2ccc(C(=O)N3CCN(C[C@@H]4CCCO4)CC3)cc2)n1
",3.68062,0.652871060639,2.7260655874394324
"c1ccc(CSC2[NH+]=c3ccccc3=[NH+]2)nc1
",-2.2874,0.675546894877,4.0899136406640855
"CC(C)(C(=O)NC[C@](C)(O)c1ccc(F)cc1)c1cccc(Cl)c1
",3.7806,0.836869960343,2.7594139814182537
"COCCOc1ncccc1C(=O)N1C[C@H](c2ccc(OC)cc2)C[C@@H]1C
",3.1336,0.6916127828499999,3.0236247221191914
"N#Cc1ccnc(Sc2ccccc2[N+](=O)[O-])c1
",3.01268,0.616681465435,2.3491928015575247
"C[C@H](CCO)Sc1ccc(C(N)=O)cc1N
",1.2307,0.539559718879,2.8405102224752032
"CCOc1cccc([C@](C)(O)C2(C)CC2)c1
",3.0929,0.834047852766,2.981918093673773
"CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C)C
",2.7332,0.883981087324,2.6759566298284905
"CC[C@H]1CO[C@@H](c2ccccc2)[C@H](CC)[NH2+]1
",1.8785,0.831870423258,4.402040904812468
"COCCCNc1nc(=S)[nH]c2ccccc12
",2.74079,0.628402656874,2.251214776503037
"CC[C@@H](C[NH3+])c1nc(C[NH+](C)C)no1
",-1.5504,0.640369755247,5.269803899526477
"CCCCC(=O)Nc1ccc(C(=O)NCC)cc1
",2.565,0.810743245669,1.5302363490688382
"NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
",3.1941,0.5259429602369999,2.0909247044259764
"C[C@]12CC[C@@H]3[C@@H](CC[C@H]4Cc5[nH]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@@H]1CC[C@@H]2O
",3.43656,0.692523722317,4.5084903735955395
"O=C(C1CCC1)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1
",2.0182,0.81584475391,3.338288107587009
"Cc1cc(NC(=O)C(=O)NCC2CCN(C(=O)/C=C/c3ccco3)CC2)c2ccccc2n1
",3.14292,0.456553696325,2.533874891551965
"CCc1cc(-c2n[nH]cc2-c2nc3ccccc3s2)c(O)cc1O
",4.327,0.497980060161,2.8209699277358378
"CC(C)COCC[C@H]1CCCC1=O
",2.4183,0.613304316404,2.9177351286204924
"CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2ccc3c(c2)OC(F)(F)O3)c1
",3.6498,0.773284194699,2.757040252690711
"COc1ccc(CNCc2cc[nH+]c(N3CCCCC3)c2)cc1
",2.7894,0.8858170559469999,2.8780309494444225
"CO[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cc(F)cc(F)c1
",1.9771,0.843217083023,2.956780529547652
"CNc1ccc(CN[C@@H](c2ccccc2)c2ccccn2)cc1[N+](=O)[O-]
",3.9107,0.483161975213,2.630268560383019
"N#Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1
",3.09798,0.796508295053,1.9137439987423832
"CCc1nnc(CN2CCN(C(=O)c3ccccc3F)CC2)o1
",1.7291,0.8655496372399999,2.1005572554913154
"CC[NH+](CCC(=O)[O-])[C@@H]1CS[C@@H](C)C1
",-1.0748,0.670511894116,5.980688751822353
"O=C(Nc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1cccnc1
",3.3588,0.681850228952,2.5208400466903957
"O=C(NCCOC(=O)N(O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl
",4.7676,0.395749708864,2.4428198740790457
"CCOc1ccc(N([C@H](C)C(=O)N2CCC(C)CC2)S(C)(=O)=O)cc1
",2.4983,0.7728139152860001,2.670753402118626
"O=C(NCc1ccc(F)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
",4.1158,0.72017640356,2.0094941226713363
"C[C@H]1CCC[C@H](NC(=O)Cc2nc(CCl)cs2)C1
",3.1193,0.853046930035,3.1234177062824875
"O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N(c2ccccc2F)C1
",1.9773,0.7325903280089999,2.733355582546066
"COc1ccc2nc(Cl)c([C@H]3NC(=O)c4ccccc4N3)cc2c1
",3.7509,0.677592176308,2.827828182601685
"C[C@@H]1CCN(C(=O)c2cc3c(cc2O)OCO3)[C@H]1c1cccc(F)c1
",3.4833,0.886859568831,3.197104501108094
"CC(=O)c1ccccc1NC(=O)C[NH+](C)[C@H](C)Cc1cccs1
",2.0351,0.766599861512,3.7087331448933667
"CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)cc1
",4.2777,0.407627457292,2.092810172364338
"CCCNS(=O)(=O)c1cc(C(N)=O)ccc1N1CCCC1
",1.074,0.832802946668,2.0774568830316387
"C[C@@H]([NH2+][C@H](C)c1nc2ccccc2n1C)c1ccc(OCC2CC2)c(F)c1
",3.8868,0.665206079143,3.6813505331502654
"CCc1cc(Cl)ccc1O[C@@H]1CCC[NH2+]C1
",2.007,0.863890285121,3.8206415128228746
"O=C(NCc1cccnc1)Nc1ccccc1
",2.4033,0.845764680605,1.522104120302096
"Cc1cc(C(=O)N(C)CCOCC2CC2)c(N)c([N+](=O)[O-])c1
",1.98402,0.3611686905,2.5203405670954915
"CCC[C@@H](C)NC(=O)[C@H]1CCC[NH+](Cn2c(=O)oc3ccccc32)C1
",1.1517,0.834923769517,4.2687899890662795
"Cc1cc(C[NH+]2CCC(CNS(=O)(=O)Cc3ccccc3Cl)CC2)c(C)o1
",2.46434,0.7347265309659999,3.5585020751983465
"CCCOc1ccc(Br)cc1C[NH+](C)C[C@H]1CCOC1
",2.2891,0.822490613244,4.0202391521287835
"CCCc1cc(N2CC[NH2+]CC2)c2ccc(OC)cc2[nH+]1
",0.9984,0.924337962593,4.292980820936584
"COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CC[C@H](C(C)(C)C)C2
",4.83942,0.745556287076,2.8650734054534404
"CN(C)C(=O)C1CCN(C(=O)C(=O)Nc2ccccc2F)CC1
",1.091,0.840149297646,2.084025487259547
"Cc1cccc(C)c1OCCOC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
",1.89064,0.345835726113,3.1345617284997815
"C[C@@H]1C[C@H]2C[NH2+]C[C@@H]2N1C(=O)N1CCOCC1
",-0.9054,0.6250161604,4.713129866536415
"Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H](C)C2)c(C)c1
",2.23034,0.897410512868,2.5195637230140715
"O=c1c(-c2cccc(Cl)c2)[n+]([O-])c2ccccc2n1OCc1cccc(F)c1
",3.7232,0.378898906629,2.6420569677395864
"CC1(C(=O)NN(c2ccccc2)c2ccccc2)C[C@]2(C)C[C@](C)(C1)C(=O)NC2=O
",3.7151,0.5834508181679999,4.662745318474464
"CC[C@H](C)Sc1ccc(Cl)nn1
",3.0206,0.6975666212170001,3.0256054714880354
"C[C@H](NC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1)c1ccccn1
",5.3541,0.595756198012,2.764356230172924
"COc1cccc([C@H](C[NH3+])N2CCN3C(=O)NC[C@@H]3C2)c1
",-0.3124,0.8271786164720001,3.7359361269670863
"COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(C)c(C)c4)c3C)ns2)c1
",3.98056,0.457217531593,2.570770973165168
"C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N[C@H](C)c1sc(C)nc1C
",3.45234,0.8941610031489999,3.241107136376717
"Cc1c(C(=O)N(C)C)c(C(F)(F)F)nn1-c1ccccc1
",2.90132,0.8474942249709999,2.247597466586015
"CCC[C@@H](c1cccc(C(=O)[O-])c1)[C@H]1C[NH2+]CCN1
",-0.531,0.779404230056,4.749406578264561
"C[C@H](C[NH3+])c1noc([C@@H]2CSc3ccccc32)n1
",1.6526,0.920715389981,4.175120595248726
"COC(=O)c1c(NC(=O)[C@@H](C)n2c(C)cc(C)nc2=O)sc(C)c1C
",2.52478,0.841870578258,2.8983941672358604
"OCC[C@H]1CCC[NH+](Cc2ccccc2OC2CCCC2)C1
",2.1853,0.847169036325,4.107114206916941
"C[C@@H](CNc1ccccc1OC(F)(F)F)C(N)=O
",2.1185,0.8571263472849999,2.6450261892189677
"CCC[NH+]1CCC(NC(=O)/C=C(/C)C(C)(C)C)CC1
",1.5523,0.7515103202560001,4.243930391488319
"C[C@@H](C(=O)NC(N)=O)N1C(=O)N[C@@](C)(c2ccccc2)C1=O
",0.037000000000000005,0.701314648212,2.989287597750357
"COCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(C)c(C)c3)ccc12
",3.5436400000000003,0.747217260888,2.0414817856271927
"O=C([C@H]1CCCC[NH+]1CCC(F)(F)F)N1CCCC1
",0.9986,0.8304126240009999,4.444053699696591
"COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc(OC)c1O
",2.6612,0.487074698687,2.4329053061366106
"Cc1c(F)cccc1NC(=O)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
",3.46242,0.603219818454,2.7521059558343026
"Cc1cscc1-c1noc([C@]2([NH3+])CCOC2)n1
",0.96402,0.8760440708580001,4.301535429839977
"COC(=O)[C@H](C)NC(=O)N1CCC2=NC=N[C@@H]2[C@@H]1c1ccc(F)c(F)c1F
",1.9733,0.6444210227,4.148330648375282
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",3.3638,0.7757044509100001,2.8339069886574464
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",4.56544,0.494920587033,2.455673890816509
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",5.772,0.341401866976,2.8239936152646106
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",2.4036,0.6858553340889999,3.680760995060264
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",2.7838,0.938410830567,2.4171995110329103
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",1.69392,0.849571767834,4.158263693897005
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",3.9826,0.739365599973,2.1842551575892184
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",4.0473,0.8112403325509999,3.0413466869964214
"N#C/N=C(\[O-])[C@H]1COc2ccccc2O1
",0.06627999999999999,0.377318560855,3.5673410197769417
"O=C(Cn1nnc(-c2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2
",1.5243,0.753295023168,2.179200542095238
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",2.4448,0.603824363223,3.1145216509771685
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",2.9083,0.8151480493269999,1.8911704669458749
"Cc1ccc([C@H](C)[NH2+][C@H]2CCOc3ccc(F)cc32)cc1[N+](=O)[O-]
",3.19052,0.6806883259119999,3.8757377789520313
"C[C@H](c1ncc(C(C)(C)C)o1)S(=O)(=O)Cc1nc(-c2ccoc2)no1
",3.2911,0.6651100798480001,3.614206481009044
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",3.6915,0.430370730334,2.3732803349786766
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",2.5514,0.571587191528,2.539181412540584
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",5.55409,0.557693922333,2.9323640530002937
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",1.3828,0.773831765043,3.974709268725851
"CC1(C)CCCC[C@]1(CO)[NH2+]C[C@@H]1CCCO1
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",4.5766,0.6734448852220001,2.18669901993319
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",3.78832,0.726491906728,2.259675665980033
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",3.6134,0.7242120929800001,3.3182482446987027
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"CC(C)c1ocnc1C(=O)O[C@H](C)[C@@H]1CCOC1
",2.3798,0.7712895921089999,3.7696485479114465
"O=[S@@](Cc1ncc2cnccn12)c1ccccc1
",2.0371,0.724460765426,3.284172488203001
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",3.0385,0.835136655714,3.3350283185247065
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",0.83252,0.912675076021,4.651099631877616
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",2.62318,0.8451668074009999,3.481100660270364
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",2.4265,0.800888556707,2.3080034124859985
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"C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)Cc1cccc(F)c1F
",2.8342,0.839994705329,2.4957117500400976
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",3.2230000000000003,0.866437408905,2.998046050403868
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",2.9619,0.76876012634,2.7934521137979353
"NC(=O)[C@H]1CCCN1c1nc(-c2ccccc2)c2ccccc2n1
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"Cc1ccccc1CN1CCCN(Cc2ccccc2Cl)S1(=O)=O
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",0.0586,0.7421597335519999,4.26133646793952
"COc1ccc([C@H]([NH2+]CCc2c(C)noc2C)C2CC2)cc1
",2.55724,0.8531145441660001,3.588100621654503
"CN(C)c1ncccc1N(C)C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1Cl
",4.2209,0.782598351065,3.3592209748606003
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"Cc1csc2c(=O)n3c(nc12)CCN(Cc1cncn1C)CC3
",1.5582200000000002,0.722427167428,2.8781278848619465
"CCCC[C@@H](C(=O)OC)c1ccc(OC)cc1
",3.142,0.7020629843889999,2.24108356438021
"C[C@@H]1C[NH+]([C@@H](C)C(=O)Nc2ccccc2C#N)C[C@H]1C
",1.05598,0.875815431193,4.362134804363022
"O=C(Nc1cnc(-c2ccccc2)s1)[C@H]1CC(=O)N(CC2CC2)C1
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"CC[C@@H]1CCC[C@@](CC[NH+]2CCOCC2)(C(=O)[O-])C1
",-0.3719,0.767771060467,5.159578373136356
"O=C(NCCc1ccccn1)[C@@H](Sc1ccccc1)c1ccccc1
",4.2739,0.621860312638,2.3805337249754177
"CC1(C)CN(C(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)C1(C)C
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"COC[C@H](O)CCc1cc(Cl)ccc1[N+](=O)[O-]
",2.1881,0.62970176863,2.670400087542524
"O=C(OCCCc1ccncc1)[C@@H]1CCCN(C(=O)c2cccs2)C1
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"Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2cccc[nH+]2)CC1
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"CN(Cc1cccs1)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
",2.32,0.808945103979,3.042602206952666
"O=C(Oc1ccccc1Br)C1CCC1
",3.1546,0.590683425573,1.8397527750412497
"C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2nn(-c3ccccc3)c3c2CCC3)c1
",3.8541,0.56472079664,2.8850799247238506
"O=C(c1ccc(-c2ccc(F)cc2)o1)N(Cc1ccccn1)C1CC1
",4.2855,0.669650522408,2.1632358515612573
"Cc1ccc(C(=O)NNC(=O)N[C@@H](c2ccccn2)C(C)C)o1
",2.32432,0.755231316553,2.882861113123962
"O=C(NCCc1ccccn1)[C@@H]1CCCN1C(=O)Nc1ccccc1
",2.4368,0.879018771252,2.3697353397619665
"CNC(=O)c1c(C)cccc1NC(=O)CCC[S@](=O)c1ccc(Br)cc1
",3.64362,0.676467503717,2.8481383296137888
"O=C(NC1CCC(c2ccccc2)CC1)N1CCC[C@H](CN2CCOCC2)C1
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"O=C(NNc1ncccc1Cl)c1ccc(-n2cccc2)nc1
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"CCCn1c(=O)c2sccc2n2c(SC)nnc12
",2.2376,0.692118715681,2.6617086386615973
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",0.5165,0.461936570529,2.8692374340009152
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"CC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccccc2)CC1
",3.6923,0.59275140559,2.81887703209234
"O=C(NCC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1
",0.8498,0.839862919267,3.145353714065858
"CC(C)Oc1ncccc1NC(=O)N1CCOC[C@H]1C1CC1
",2.5115,0.926878636845,2.9788028549051244
"Cc1nnc(NC[C@H]2CN3CCC[C@@H]3CO2)s1
",1.12162,0.88713160839,3.4064870883754743
"C[C@]1(CNc2ccc([N+](=O)[O-])c3ncccc23)CCCO1
",3.124,0.681136525457,3.1588451528899903
"CS(=O)(=O)NC1CC[NH+](C2CCC3(CC[NH2+]CC3)CC2)CC1
",-1.1309,0.645115815405,5.431936318216006
"CC[C@@H]([NH2+]CCNc1ccc2ccccc2n1)c1ccc2c(c1)CC(=O)N2C
",2.8803,0.619511177714,3.625618307889713
"CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2
",1.1249,0.460227425014,5.882919993961727
"O=C(Cn1c(COc2ccc3ccccc3c2)nc2ccccc21)Nc1ccc2c(c1)OCCO2
",5.1784,0.359881466332,2.2366028201857784
"C[C@@H]1CCCC[NH+]1CCCCNC(=O)Nc1ccc2c(c1)OC(C)(C)O2
",2.5529,0.680331143623,4.156045405561988
"Cc1ccc(Cn2c(=O)[nH]c(N(C)C)[nH+]c2=O)cc1
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"CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)c2cccs2)C1
",3.5779,0.764251162884,2.6092633418352715
"CC[C@@H](C)NC(=O)Cc1csc(-c2ccc(Cl)s2)n1
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",4.0861,0.685532950685,2.8996765347140627
"CCOc1ccc([C@H]2CCC[NH+]2Cc2nnc(-c3ccccc3F)o2)cc1
",3.1944,0.715288406931,3.914078273630972
"CSCc1nnc(SCCc2ccccc2Cl)o1
",3.9208,0.7308239025669999,2.4139695680037487
"Cc1ccccc1C(=O)NCCC(=O)Nc1cccc(NC(N)=O)c1
",2.24422,0.647988825602,1.793010576835984
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"O=C(CCNC(=O)C1=Cc2cc(F)ccc2OC1)NC1CCCCC1
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"C[C@@H](O)CC[NH+](C)Cc1cc(=O)oc2cc3c(cc12)CCC3
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",1.4439,0.719293876172,3.3127672436276607
"Cc1nc(C(=O)N2C[C@H](C)OC(C)(C)C2)cs1
",2.09102,0.773603441728,3.060750254766605
"CCc1nc(C)c(C(=O)N(C)[C@H](C)c2ccccc2OC)s1
",3.85572,0.813846896951,2.7152010434907314
"C[NH2+]Cc1cccc(N2CC3(CCCC3)C2)c1
",1.7602,0.846290502233,3.65595426814453
"FC(F)c1nnc2ccc(Sc3nc4ccccc4s3)nn12
",3.8228,0.551889216198,2.724334895648294
"CN(Cc1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.6398,0.908452228257,3.9738626937099335
"CC(=O)c1ccc2cc(OCCn3cc[nH+]c3)ccc2c1
",2.737,0.671537166575,3.046422939473784
"O=C(NC[C@@H](O)c1ccc(F)cc1)NCC1(c2ccccc2F)CC1
",3.0292,0.744612672562,2.6922450763267705
"COC(=O)[C@H]1Cc2ccccc2N1C(=O)[C@H](C)Oc1ccccc1
",2.5848,0.808905424663,2.7480140435566103
"Cc1cccc(N/C([S-])=[NH+]\CCC(C)C)c1
",1.43652,0.47465337534,3.477733090732947
"CN1CCO[C@H](CNc2cccc3c2CCCC3)C1
",2.3079,0.90374451486,2.810906684773545
"COc1ccccc1Oc1cncc([C@H]2CCCN(Cc3cn(C)nc3C)C2)n1
",3.69902,0.618599247455,3.0354597506823424
"CC(C)[C@H]1CC[C@H](O)[C@H](Cc2ccc3ccccc3n2)C1
",4.2105,0.878655238183,3.2228374545785794
"Cc1nn(C)cc1CN1CC[S@@](=O)C(C)(C)C1
",1.07142,0.803913008567,3.744440221321789
"O=C(Nc1ccc(Oc2ccccc2)cn1)c1ccncc1F
",3.6603,0.7772098828239999,1.9914205996098835
"CCC(=O)CC[C@@H]1CCc2cccnc21
",2.8707,0.747002829409,2.9737048838198774
"Cc1ccc(CNC(=O)Cc2csc(SCc3ccc(C)cc3)n2)cc1
",4.9111400000000005,0.565030024153,2.014104566386738
"COC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",2.8468,0.845931913986,2.564886175227869
"CCN1CCO[C@H](c2nc(N)c3c(n2)CCC3)C1
",0.9407,0.856002244267,3.199532698094705
"COCCCNC(=O)CN1CCN(C(=O)c2oc3ccccc3c2C)CC1
",1.65172,0.753512586376,2.128166321478382
"COc1cccc(CN(C)C(=O)CNc2cccc(F)c2)c1OC
",2.9134,0.8397159867280001,2.0273646065158517
"CC[C@@H](C)c1ccccc1Oc1nc(Cl)ncc1F
",4.5749,0.735397773349,2.7783238576949643
"c1ccc(CCc2nc(CCn3cc[nH+]c3)n(-c3ccc4c(c3)OCO4)n2)cc1
",2.6395,0.486455565276,3.260444762370033
"CC(C)NC(=O)NCc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1
",2.7802,0.751511650152,2.38508595544765
"COC(=O)Cn1c2ccc(OC)cc2c2nc(C)sc21
",2.74102,0.6923785110549999,2.471740245940888
"COC(=O)[C@]1(C)C[C@H](C(=O)N(C)Cc2cc(C)no2)[C@H](c2ccccc2C)N1C
",2.87454,0.714326628389,3.739919164625765
"O=C(Nc1ccc(F)cc1OCC(F)F)[C@@H]1Cc2cc(F)ccc2O1
",3.5509,0.814875315484,2.8195189224806168
"O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCC(OCc2ccc(F)cc2)CC1
",4.2761,0.753233966437,2.8260198884912833
"C[C@H]1C[C@H]1c1ccc([C@H](O)Cc2ccc(O)cc2)o1
",3.3847,0.8662504465399999,3.222134620922016
"NC1=NC(=O)[C@@H](CC(=O)N2CCCCC[C@H]2c2ccncc2)S1
",1.8721,0.918449950786,3.267198573215044
"O=C(CCl)NNC(=O)Cn1nnc(N2CCCCC2)n1
",-0.9504,0.575759911218,2.586586240735567
"C=CCN1CCN(C(=O)COc2ccc(OC)cc2)c2cccnc21
",2.5082,0.7561331405889999,2.326758928484334
"CN(C)C(=O)CCn1ccc2cc[nH+]cc21
",0.9337,0.766353016053,3.621151552271408
"CCC[C@H]1CN(Cc2cccc(O)c2)CCO1
",2.3931,0.869830767154,2.510450657469491
"Cc1nccn1-c1cc(N2CCC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)ncn1
",1.76472,0.602699036766,2.6192540261673507
"O=C(C[C@@H]1CCCO1)NCCNC(=O)C1CC1
",0.1979,0.667936923842,2.485913883529145
"CO[C@H]1CCC[NH+](Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)C1
",3.18052,0.726559247811,3.868225008462536
"Cc1ccc(C)c(NC(=O)c2cccn2Cc2noc(C3CC3)n2)c1
",3.66594,0.750706373388,2.3884928396435985
"OC[C@]1(Cc2ccccc2)CCC[NH+](Cc2cc(Cl)ccc2O)C1
",2.4457,0.778081646567,4.003860226912895
"Cc1cc[n+](C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(NC2CCCCC2)c1
",3.38992,0.6530951191619999,2.8408261549065035
"CCN(CCn1cccn1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C(C)(C)C)C(=O)[C@@H]13)O2
",1.3121,0.73943361323,5.294539391449861
"C[NH2+][C@@H](C)c1ccc(Sc2nnnn2C2CC2)c(F)c1
",1.5525,0.917128074961,3.774057053123984
"N#C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1nnc2n1CCCCC2
",3.55718,0.8810814028120001,2.979195829660508
"Cn1cc(NC(=O)N[C@H](c2cccs2)C(C)(C)C)cn1
",3.3905,0.892774529921,2.941956208968138
"COc1ccc(C)cc1NC(=O)C1=Cc2ccccc2OC1
",3.41812,0.924322419932,2.0791233571867576
"c1cncc(C[NH2+]Cc2ccc(OCc3cccs3)cc2)c1
",2.9857,0.721027937734,2.878143636907037
"O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1ccc(Cl)cc1
",3.0094,0.872894313892,4.4957484346593946
"CCC(CC)(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.466,0.585322380572,2.558098959397244
"CC(=O)N(C)Cc1cccc(NC(=O)NCCC[NH+]2CCCCC2)c1
",1.2453,0.657711757666,3.315687855894952
"OC1(C(F)(F)F)CC[NH+](CCCCC(F)(F)F)CC1
",1.6911,0.60325061456,4.326288020447594
"Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC[C@H]1c1ccccc1
",1.38504,0.8071276226369999,4.21299014943596
"NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccccn23)cc1
",1.1075,0.663937205697,2.091809274578253
"CCN(CC(C)(C)O)C(=O)C(C)(C)/C(N)=N/O
",0.3784,0.288219844356,3.1651852631592368
"O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
",4.9289,0.434807763289,2.1346175032211967
"Cc1n[nH]cc1C(=O)N1CC[C@]2(CCC[NH+](Cc3cccc(F)c3F)C2)C1
",1.70752,0.8650092845730001,5.020285235595994
"O=C(NCCNC(=O)c1ccco1)NCCC12CC3CC(CC(C3)C1)C2
",2.9151,0.649069568538,3.6349035440503763
"CCCC(=O)Nc1ccccc1NC(=O)c1cc(OC)cc(OC)c1
",3.6947,0.7821091851749999,1.8233811262865345
"O=C(NCCc1cccc(F)c1)N[C@H](CCO)c1ccccc1
",2.7911,0.730901435628,2.370812773963122
"C[C@H](c1ccccc1)N1C[C@@H](C(=O)N(C)Cc2cccs2)CC1=O
",3.3162,0.8213953618809999,2.9537475277195053
"CCN[C@@]1(C(=O)OC)CC[C@H](Sc2n[nH]c(=O)n2C)C1
",0.2743,0.777091127238,3.9190117984298514
"Cc1ccsc1C(=O)NNC(=O)NCCc1cc(F)ccc1F
",2.52142,0.7482040735600001,2.287564772973834
"CC[C@](C)(CO)NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",0.4544,0.640220540717,4.15893927886322
"CCOC(=O)CCCNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.0611,0.6163599985930001,3.7524945599742474
"O=C(NCc1cccc(Cn2ccnc2)c1)[C@H]1Cc2ccccc2O1
",2.5513,0.77907241332,2.656942248883942
"N#CCCN(CCC#N)S(=O)(=O)c1cccs1
",1.56616,0.7912182623899999,2.6327261563086406
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@](C)(O)c1ccc(F)cc1
",2.197,0.706180663055,2.9945247912315143
"COc1cc2c(cc1Cl)[C@H](C)[C@H](CC(=O)NC1[NH+]=c3ccccc3=[NH+]1)C(=O)O2
",-2.1086,0.428688013254,4.696748561421534
"C[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2
",3.9019,0.637703025483,2.7144986497700554
"COc1ccccc1CCC(=O)Nc1nc(-c2ccccn2)cs1
",3.785,0.719814553022,1.9874451116823248
"CS(=O)(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
",2.1272,0.888597297042,1.7885193218778053
"CCc1ccccc1NC(=O)CNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21
",3.6994,0.708944290571,2.96501776063654
"COc1ccc2c(c1)C(=O)CC21CCN(C(=O)OC(C)(C)C)CC1
",3.5503,0.7707181933930001,2.864168042741545
"CN(C)c1cccc(C[NH2+]Cc2cnc(N3CCOCC3)nc2)c1
",0.6428,0.8587635834980001,3.13855104574826
"CC(C)c1cccc(N[C@@H]2CCOC3(CCOCC3)C2)c1
",3.9501,0.8824786178440001,3.4493428265836235
"O=C(Cl)C1CCSCC1
",1.895,0.5544525344910001,2.9887153918409433
"CN(CCc1cn[nH]c1)C(=O)C[C@H](c1ccccc1)c1ccc(Cl)cc1
",4.2862,0.649154795057,2.745007021921481
"C#Cc1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1
",0.9713,0.86348651029,2.5745102802636812
"O=C(c1ccsc1)N(CCc1cccc(F)c1)C1CC1
",3.7345,0.7974114181540001,2.1726955524764566
"O=C(Nc1nnc(C(F)(F)F)s1)N1C[C@@H](O)C[C@H]1C1CCCCC1
",3.1043,0.834530397215,3.4372776182172435
"COc1ccc(Br)cc1CNC(=O)Nc1cc(C)nn1C
",2.82132,0.882334513333,2.136548925471958
"CCn1nc(C)c([C@H](C)n2cnc(-c3ccccc3)c2-c2cccnc2)c1C
",5.05464,0.4727740683160001,3.0151329232743294
"Cc1ccccc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
",3.80892,0.66876877812,1.6915767744124164
"O=C(NCCC(=O)N1CCOC[C@@H]1C1CC1)C1CCCCC1
",1.7104,0.847577849229,2.7685231314028176
"Cc1ccc(-c2nnn(C[C@H](O)COCc3cccs3)n2)cc1
",2.28772,0.7206868289309999,2.8276044971652947
"CC[C@H](C#N)Oc1cc(CN[C@@H]2CC[NH+]3CCC[C@@H]3C2)ccc1OC
",1.67548,0.796501235932,4.737805857564974
"CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1NCc1ccc(F)cc1
",5.1214,0.6147775967620001,2.1851585529311386
"CC(C)[NH2+]C[C@H]1CCO[C@@H]1c1ccc(F)c(Br)c1
",2.6376,0.904532661243,4.189355932526833
"CC(C)[C@@H](C)NC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",1.1179,0.7468075079719999,4.12622245788279
"CCCCCNC(=O)C[NH+]1CCCNCC1
",-0.8290000000000001,0.544144298678,4.214474288742607
"CC(=O)NC[C@H]1CCCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)C1
",2.2694,0.8501795936579999,2.987291400533147
"Cc1cc(OCCCC(N)=S)cc(C)c1Cl
",3.40194,0.635736608931,2.189171373380532
"CC[NH+]1CCN(C(=O)NC[C@@H](C)Oc2ccccc2C)CC1
",0.6923199999999999,0.855559660818,3.807533127857976
"CCn1c(=O)c(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(N)n(Cc2ccccc2)c1=O
",1.3359,0.425968632953,2.4660013431648693
"Oc1ccc(N2CCN(/C([S-])=[NH+]\Cc3ccccc3)CC2)cc1
",0.6979,0.5032717412569999,2.9514901748108016
"CNC(=O)CN(C)C(=O)[C@H](C)Oc1ccc(SC)cc1
",1.3802,0.814422512191,2.59493425092618
"Cn1cc(C#N)cc1C(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.45288,0.913709861229,4.313321407327825
"O=C(Nc1ccccc1Cl)C1CCN(C(=O)c2cccc(F)c2)CC1
",3.97,0.868802504192,1.761954378105136
"CCCCC[C@H](C)NC(=O)C1CCN(C(=O)c2ccco2)CC1
",3.2168,0.772652921935,2.4823010687452616
"C[C@H]1CCc2ccc(OC(F)F)cc2C(=O)[C@H]1C
",3.6891,0.7316042126569999,3.1711735840181983
"CCCCNC(=O)N1CCCC[C@H]1c1nc(CCCC)no1
",3.4489,0.7665596204780001,2.7830923621720505
"CC[C@@H](C)N(Cc1ccsc1)C(=O)c1cnn(CC)c1
",3.4054,0.801394936761,2.946793866310797
"C[C@@H](C(=O)Nc1ccnn1Cc1ccsc1)c1ccsc1
",3.7966,0.754324238091,3.082884396269561
"COC(=O)[C@H](O)C1CC[NH+](CCn2cccn2)CC1
",-1.2881,0.688738028406,4.492544322136183
"Cc1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C4CCC4)C3)c2n1
",1.2740200000000002,0.920714275109,3.1859026169908238
"O=C(c1ccc2c(c1)CCC2)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1
",4.168,0.725480120184,2.7003566494518463
"CC(C)C[C@@H](C)OC(=O)CCc1nc2c(F)cccc2[nH]1
",3.6124,0.806342201895,2.8353055772931715
"Nc1c([N+](=O)[O-])cnn1-c1ncnc2[nH]cnc12
",0.029,0.492790202661,3.1136579599285668
"CC(=O)Nc1cccc(NC(=O)N2CCN(Cc3cccs3)CC2)c1C
",3.3646199999999995,0.8484458092649999,2.09085838759256
"CCCS(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
",3.1189,0.779896780133,2.2736687310687898
"CCn1nnc2cc(C(=O)N(C)OC)ccc21
",1.0846,0.7555357763339999,2.3413176456703444
"Cc1nc(Nc2cnccn2)cc([C@H]2CCC[NH+]2C(C)C)n1
",1.44682,0.903144631168,4.496031907677718
"CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3ccccc3F)ccc21
",4.6779,0.453895495053,2.0669339611818405
"O=C(NCc1ccnc(Oc2ccc(F)cc2)c1)N[C@@H]1CCCC[C@@H]1CO
",3.3633,0.711233148204,2.990224622219092
"CC(=O)Nc1ccc(CC(=O)N(C)Cc2nccs2)cc1
",2.3026,0.923149836648,2.1009526165208268
"O=C(Nc1ccccc1)N[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1
",3.941,0.649273182315,2.5658637773750956
"Nc1c(Cl)cc(NC(=O)CCn2c(=O)oc3ccccc32)cc1Cl
",3.5123,0.675905659557,2.2116941128304326
"CC(C)Oc1cccc(CNc2cccc(C(F)(F)F)c2)c1
",5.1047,0.795942497648,1.8795861566823435
"O=C(NCCC[NH+]1CCc2ccccc2C1)c1cnn(-c2ccc(F)cc2)c1C1CC[NH2+]CC1
",1.2133,0.4670118168899999,4.341303547957759
"O=c1ccc(OCc2ccccc2)nn1-c1ccccc1
",2.8115,0.732008906531,1.7973518090177762
"COC[C@H](C)C[NH2+][C@H](C)C[C@H]1CCCCC[NH2+]1
",0.1169,0.673491442973,5.603667915986966
"Brc1cc(CN[C@@H](c2ccccc2)c2ccccn2)cc2c1OCO2
",4.452,0.6611483878100001,2.7430260326677267
"CSc1nc(C)c(CCC(=O)Nc2cc[nH]n2)c(C)n1
",2.10974,0.6534561766,2.9079460151716567
"N#Cc1ccc(CN(CC(F)(F)F)C(=O)C[C@H]2OC(=O)c3ccccc32)cc1
",3.75098,0.710491109441,2.9649958226826136
"CC[C@@H]1CN(C(C)=O)CC[C@@H]1[NH2+]Cc1ccc(Cl)c(F)c1
",2.1895,0.911488488665,4.026189230415364
"C[C@@H](CC(=O)c1ccccc1F)C(=O)N[C@@H](C)C1CCCCC1
",4.1196,0.771348724754,2.916328577585673
"CN1CCN(C(=O)c2cn(C)nc2-c2cccs2)CC1
",1.5362,0.850080731651,2.2497068885088454
"CC(C)[C@@H](Sc1ccc(O)cc1)C(=O)Nc1ccc(F)c(F)c1F
",4.5649,0.583470212721,2.7688783601164784
"CCCCn1c(N2CCC[C@H](C)C2)c(/C=C2/SC(=S)N([C@H](C)CC)C2=O)c(C)c(C#N)c1=O
",5.0645,0.38005153162,3.60497970577919
"COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
",4.0982,0.6446272633510001,2.5828267805254743
"C[C@H](NC(=O)N[C@@H](c1ccccc1)c1nccn1C)c1nccs1
",3.0264,0.740966409916,3.074592668384467
"Cc1ccc(Oc2ncnc3scc(-c4ccc(F)cc4)c23)c([N+](=O)[O-])n1
",4.90132,0.35230746285899994,2.5526426451547053
"CCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1N
",4.58892,0.472594729,2.5074238958801995
"C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12
",2.8825,0.4904475811399999,5.207885497488785
"COC(=O)[C@@H](NC(=O)c1ocnc1C)C(C)C
",0.91042,0.80284786462,2.8991327296829916
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1cn(C)nc1-c1cccnc1)CC2
",0.1849,0.8512394239219999,5.2833004515333215
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2ccccc2C[NH+]2CCCC2)C1
",2.1286,0.796118401745,3.660274559044712
"Cc1ccccc1C(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
",1.09352,0.466088265082,3.269279281409004
"CCOc1cc(OCC)c([N+](=O)[O-])nc1Br
",2.5497,0.472300099549,2.7178787079064715
"CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@]1(C)Oc2ccccc2NC1=O
",4.9735,0.388102566957,2.9584617363922203
"O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
",3.4698,0.639782991175,2.2305023207156207
"C/C(=N\O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1
",2.9069,0.3910145541790001,3.2398844387532
"Cc1cc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2)ccc1Br
",3.03402,0.825516719585,3.0300035094499087
"CC[C@H]1C(=O)NCCN1S(=O)(=O)CCCCC#N
",0.22048,0.71818170309,3.2035489521703
"COc1ccc(CN2CCO[C@H]3CC[C@@H](OC)C[C@@H]32)cc1SC
",3.1854,0.759131778572,3.5632599008265373
"C[C@@H]([NH3+])CSCc1cc(Cl)ccn1
",1.5986,0.8399466151710001,3.7476620516974153
"C[C@H](NC(=O)c1ccco1)c1nc2ccccc2n1[C@H](C)c1ccccc1
",4.7296,0.5355054750399999,2.8595417819824083
"N#Cc1ccc(NC(=O)[C@H]2SCCc3ccccc32)cc1C#N
",3.39906,0.901798467461,3.112108578158926
"N#CC1(C#N)[C@H](C(=O)c2ccc(Br)cc2)C12CCCCC2
",4.24566,0.723973783868,3.646423686651591
"CCOC(=O)c1s/c(=N/C(=O)CC2(Cn3cnnn3)CCCCC2)[nH]c1C
",2.01592,0.755850071935,3.44826762017968
"CC[C@@H](C)N(CC)S(=O)(=O)c1c(Cl)cc(N)cc1Cl
",3.3847,0.827735651936,2.9986276816338293
"CC[C@H](O)C[NH+](CC(F)(F)F)C1CCC1
",0.757,0.722324071532,4.885199234806289
"COc1ccc(Br)c(CN2CCn3c(nnc3-c3ccccc3)C2)c1
",3.732,0.651584811115,2.2110206776940298
"COc1ccc2c(c1)[C@H]([NH2+][C@H](C)Cn1ccnc1)CCC2
",1.9212,0.917774350351,3.9575429113302647
"C[C@@H]1NC(C(=O)N=c2[nH]c3ccccc3[nH]2)=NN(c2ccccc2)C1=O
",1.2617,0.656611709594,3.4931996373060965
"CCc1c(C(=O)NCC(=O)NCC(C)C)cnn1-c1ccccn1
",1.3317,0.810799229518,2.284006167939502
"C/C(=C1/SC(=O)N(c2ccccc2F)C1=O)c1ccc(O)cc1
",4.1623,0.8079395129449999,2.3787416960507564
"O=C1CCSc2ccc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc2N1
",3.5,0.833768011666,2.3367987429031096
"COc1cccc([C@@H](CNC(=O)c2ccc(O)c(Cl)c2)[NH+](C)C)c1
",1.6698,0.7491977667820001,3.3043477630212656
"COc1ccccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3
",3.2301,0.738946517578,2.659973887902236
"CC(C)C1C[NH+](CCCOC2CC[NH2+]CC2)C1
",-0.7104,0.618558269883,5.066302158763633
"Cc1nc(C)c(C[NH+]2CCC[C@@H]2c2c(C)n[nH]c2C)s1
",2.01988,0.913092391017,4.819563082146135
"C[NH+]1CCN(c2nc(-c3ccccc3)nnc2-c2ccc(Cl)cc2)CC1
",2.1937,0.773854267678,3.1000535785324868
"CCc1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
",4.3272,0.476118751169,2.184205482317541
"O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)N1C[C@H]2CCCC[C@@H]2C1
",3.0092,0.896536605633,3.1496238904116893
"O=C(NCC1(O)CCSCC1)c1ccc(OC(F)(F)F)cc1
",2.5731,0.8858506331730001,2.5039319322182827
"CCC[NH2+][C@H](Cc1ccc(CC)s1)c1ccc(F)cn1
",3.1018,0.824389626128,3.9581087448533054
"C#CCOc1cc(F)ccc1NC(=O)C(=O)N(C)CCOC
",0.8809999999999999,0.635255443112,2.5066987418021416
"Cc1ccc(NC(=O)N2CCC(Oc3ccccc3)CC2)cc1
",4.07032,0.8939646569640001,1.7595471208498383
"CC[C@H]1COCCN1C(=O)c1ccc2[nH]c(C)c(C)c2c1
",3.03574,0.91172256998,2.7796786339851653
"COc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1cccc(C#N)c1
",4.29478,0.541906037269,3.5024814452054294
"CC[NH+]1CCC[C@@H]1CN(C)c1cnc(C(N)=S)cn1
",-0.3858,0.746403934646,4.868498402163934
"C[C@]1(c2ccc(Cl)s2)NC(=O)N(CN2CCOCC2)C1=O
",1.4582,0.861363537239,3.044832480139012
"CCN(CC)C(=O)c1ccc([N-]S(=O)(=O)c2cn[nH]c2C)cc1
",2.59422,0.874728611418,3.2923177949518547
"CC(C)CCO[C@@H]1CCN(C(=O)c2cc(F)ccc2O)C1
",2.8085,0.90259838859,2.6312896621738098
"Cc1ccc(C(=O)Nc2cc(Cl)c3nc(NN)sc3c2Cl)cc1
",4.44942,0.451654077962,2.4617753498969113
"COc1ccc(CN[C@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)cc2)cc1O
",3.1158,0.8485119323549999,3.1001723141401305
"Nc1ccc(Oc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
",3.2523,0.569981744959,2.0603987202328917
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccco1
",1.2893,0.830676733496,3.1923419933999755
"C/C(=C/C(=O)NC[C@H](O)C1CCCC1)c1ccc(F)cc1F
",3.0354,0.8123086793529999,2.8898680422296965
"CN(CCc1cccs1)c1cnc(C(=O)[O-])cn1
",0.5805,0.8030899092209999,3.0059267382091086
"O=C(COc1ccc(F)cc1)NCc1ccc(N2CCOCC2)c(F)c1
",2.4966,0.8570054263879999,1.933191335617506
"COc1cc(NC(=O)Cn2nc(C)cc2C)ccc1NC(=O)OC(C)(C)C
",3.49424,0.816620924974,2.1334878164217947
"COc1ccccc1Oc1ccc(NC(=O)c2oc(C)nc2C)cc1F
",4.48374,0.697631671069,2.191641291360394
"Cc1cc(C)n(-c2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5Cl)CC4)C3)nn2)n1
",3.4977400000000003,0.557311172047,2.919866266953049
"CCC[NH2+][C@H]1CCC[C@@H]1[C@@H]1CCO[C@]2(CCSC2)C1
",2.4308,0.857721646386,5.7447711962717705
"Cc1cc(N)ccc1SCC(=O)Nc1nccs1
",2.76452,0.663054014601,2.2063710821005116
"CS(=O)(=O)c1ccc2nc(NC(=O)c3csnn3)sc2c1
",1.8036,0.785358054478,2.4464704783200446
"COC(=O)[C@@]1(N)CCc2ccc(OC)cc21
",0.9684,0.766674364082,2.9271760217921656
"Cn1cccc(NC(=O)N[C@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)c1=O
",3.8619,0.823488079849,3.1451806222190917
"COC[C@H](C)CC(=O)N[C@@H](C(=O)[O-])C(C)C
",-0.4503,0.666850318151,3.5370983552415978
"C[C@H](c1ccccc1Cl)N(C(=O)c1ccoc1)C1CC1
",4.2988,0.8060219790950001,2.8088342509261817
"O=C1NCCCC[C@H]1Oc1ccc(OC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1
",4.0082,0.5920985692440001,3.591500541418616
"Cc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2Cl)cc1Cl
",4.1177199999999985,0.786688402393,2.333629657080005
"CCn1c(=O)oc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
",2.8925,0.709500731189,2.146786269530331
"CC[C@H]1CN(C(=O)NCCC(=O)OC)c2ccccc2O1
",1.9367,0.866084023362,2.7243362611038098
"CCN(C(=O)c1nc(C(C)(C)C)n[nH]1)[C@@H](C)CC(=O)[O-]
",0.0928,0.846090199077,3.855345197671744
"CC[C@@H](C)[C@@](C)(O)CNC(=O)C(=O)Nc1ccc(F)cc1F
",1.8166,0.730455804261,3.192983821281355
"O=C(NCc1ccc(N2CCOCC2)cc1)Nc1ccccc1Cl
",3.4983,0.8713477147769999,1.806204891902107
"CC[C@H](C)Oc1cccc(C(=O)N2CCC(C(=O)NN)CC2)c1
",1.706,0.495280293901,2.5344226515854995
"COc1ccc(Br)cc1/C=N\NC(=O)C(=O)Nc1ccc(Br)cc1
",3.309,0.4147564447,2.065391931429742
"Cc1noc(CCC(=O)Nc2cccc(CN3C[C@H](C)O[C@H](C)C3)c2)n1
",2.55852,0.852962654985,2.9766730562896395
"CC(C)c1cc(C(=O)N2CCN(Cc3noc(C4CC4)n3)CC2)n[nH]1
",1.7515,0.895102905201,2.6338798385601745
"O=C1[C@H]2[C@@H](C(=O)N3CCC3)[C@H]3C=C[C@]2(CN1CC[NH+]1CCCCC1)O3
",-0.9305,0.70230229988,6.0822248965577135
"COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1
",3.9997,0.565180606228,2.1505629693366632
"F[C@H]1CCCC[C@@H]1Br
",2.662,0.5017583429,3.67001748020648
"CC[C@@H]1CO[C@@H](C)CN1C(=O)c1csc(C#CCO)c1
",1.7314,0.851441082115,3.7477867085197607
"CC(=O)N[C@H](CC(=O)Nc1ccccc1C)c1ccc(C)cc1
",3.50944,0.867428937719,2.1874445265855
"CNc1ncc(C(=O)NCCC(=O)NC2CC2)cc1Cl
",1.1752,0.7450225042649999,2.137203907279549
"C[C@@H](N[C@H](C)c1cncc(F)c1)C(=O)N1CCOCC1
",1.1186,0.90996408858,3.0617542909373423
"C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
",3.7649,0.6949809383329999,4.1330154731207465
"COC(=O)c1ccc(F)c(F)c1
",1.7514,0.6075161428760001,1.5154401191001448
"CO[C@@H](c1ccccc1)c1nc(-c2c(C)ncc3c2CC[NH2+]C3)no1
",1.79532,0.790882682456,3.9086727475596468
"Cc1ccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)Nc2ccc(N(C)C)cc2)cc1C
",3.94064,0.42627170732,3.0911884902654516
"O=C(Cn1cc(NC(=O)Nc2cccc3c2CCCC3)cn1)NCCO
",1.5144,0.634331712252,2.34411748946366
"CC(C)(C)[C@H](NCc1cccc(Cl)c1)C(N)=O
",2.3296,0.86768308159,2.5417265758368366
"CC1CCC(C(=O)OCc2nc(Cc3ccc(F)cc3)no2)CC1
",3.669,0.7606554175,2.248282971214099
"CCC[C@@](C)(O)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",3.32372,0.871400806496,3.0844687357984237
"Cc1cccc(CC(=O)NCc2ccc(-c3nc(N(C)C)ncc3-c3ccccn3)cc2)c1
",4.43892,0.442948231544,2.3456021790013586
"COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c(C)c1
",3.4692199999999995,0.433518972751,2.1527749496922723
"Cc1ncccc1NC(=O)C(=O)NCCSc1ccccc1F
",2.37612,0.500917630677,2.221544980074425
"C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",3.5742,0.788667218635,2.978589285467025
"Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2C[C@@H]2C)cc1
",3.00864,0.91188232234,2.762114955777159
"C[C@H](NC(=O)CSc1cccc2cccc(Cl)c12)c1ccncc1
",4.8577,0.634895996518,2.5690877143742608
"Cc1ccc(OC[C@H]2CCCN(S(C)(=O)=O)C2)c(C[NH3+])n1
",0.18232,0.8610880471950001,3.4015273279563014
"NC(=O)c1cccc(OCC(=O)NC[C@H](O)c2ccco2)c1
",0.6071,0.705848743797,2.5575068251284474
"C[C@]1(CO)CCC[C@@H]1NC(=O)c1c(O)cc(Cl)cc1Cl
",2.9799,0.7943584149799999,3.5633529173109704
"C[NH2+][C@H]1[C@@H](C[NH+](C)CC2CC([O-])C2)CCCC1(C)C
",-0.9719,0.695627791118,6.050789926992193
"CCc1nc2n(n1)CCC[C@H]2NC(=O)Nc1cccc(C)c1C
",3.11394,0.902466967676,2.9613375184494046
"CCSC[C@@H](C)[NH+](C)Cc1cnc(N2CC[NH+](C)CC2)nc1
",-1.0324,0.706620114048,5.375495218560383
"COc1ccsc1C(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.7048,0.733584064296,4.31807305954111
"COC(=O)N1CC[C@H]([NH2+][C@@H]2CCCc3ccccc32)C1
",1.4681,0.8969599916240001,3.9722261268600416
"CN(C)C(=O)C[NH+]1CCCN(C(=O)NCc2ccsc2)CC1
",-0.3635,0.82299164568,4.044458686170632
"CN(C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)[C@@H]1CCCN(c2ccccc2)C1=O
",0.889,0.85169279638,4.13824132150259
"CC[C@@H](C[NH3+])N1CCN(C[C@H]2CN(C)CCO2)CC1
",-1.0449,0.7291352587250001,3.8131117064696913
"CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(OCC)cc2)cc1
",5.4793,0.370877307784,2.7340440364589504
"COc1cc(C)c(NC(=O)N2CCc3c(F)ccc(F)c3C2)cc1OC
",3.88062,0.872303166172,2.2908467971559703
"CCCc1nc(C(=O)Nc2c(Cl)ccc3scnc23)n[nH]1
",3.2726,0.759221050126,2.816120543509092
"Cc1cccc(O[C@@H](C)CNC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1
",2.80632,0.857751798291,2.613333927862275
"COCCOc1ccc(Nc2snc(Cl)c2C#N)cc1F
",3.57608,0.8012471354590001,2.603563307524737
"COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(Cl)cc2)ccc1O
",4.9060000000000015,0.460021031546,2.6972222097649996
"O=C(CSc1ccc(F)cc1F)NC1COC1
",1.5719,0.841697865737,2.226945468910934
"CCC[C@H]1SCCN1C(=O)c1ccc(CNS(C)(=O)=O)o1
",1.644,0.8637941116519999,3.2254114128369396
"COc1cccc(NC(=O)N2CCC(c3nc4cc(OC)ccc4[nH]3)CC2)c1
",3.9916,0.692023994769,2.169780194235312
"CC[C@@H](C)NC(=O)Cc1ccc(Cl)cc1
",2.7972,0.8338482636069999,2.0021990415056394
"O=C(NCCc1ccccc1)c1cccc2c1N[C@@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21
",6.1389999999999985,0.477013853136,3.258229879253455
"COc1cccc(-c2n[nH]c3c2CN(C(=O)[C@@]2(C)CC(C)=NO2)CC3)c1
",2.5249,0.917040478452,3.359810107160567
"O=C(C[C@H]1C[NH2+]CCO1)N1CCCC1
",-1.0389,0.649038545017,4.020944632221253
"CC(C)CCC(=O)NNC(=O)N1CCO[C@H](c2ccc(F)cc2)C1
",2.376,0.829408468788,2.784127378927748
"Cc1cccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1C
",2.6486400000000003,0.480859413414,3.111345061235044
"O=C(Nc1cccc(NC(=O)c2cccs2)c1)NC(C1CC1)C1CC1
",4.3105,0.6925508782240001,2.2269316262091454
"CC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2cccnc2)[nH]n1
",0.7255,0.729293439325,2.645508741802141
"Nc1ccc2oc(COc3cc(F)cc(F)c3)nc2c1
",3.2672,0.733357672918,2.2781085079420453
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)C[NH+](C)C1CCS(=O)CC1
",0.91,0.861987757676,4.426994304607776
"O=C(c1ccco1)N1CCN(C(=O)[C@@H]2N=NC3=C2CCCC3)CC1
",2.2265,0.837030648559,3.3393301606236623
"O=C(Cn1cnc2sccc2c1=O)N1CCO[C@@H]2CCCC[C@H]21
",1.628,0.8449750789470001,3.2715724172814267
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)CCc2ccccc2[N+](=O)[O-])C1
",0.1223,0.558033238533,4.0581560157724885
"O=C(NCCc1nc2ccccc2s1)C(=O)NCc1ccc(F)cc1
",2.4105,0.689197599789,2.018147390022797
"CCOc1ccc(C(=O)NNC(=O)c2cc[nH]n2)cc1
",0.8832,0.732170130469,2.3146963621930574
"Cc1nc([C@@H](C)NC(=O)c2cccc(CCC(C)(C)O)c2)cs1
",3.64602,0.826292408007,2.755763723014072
"Cc1noc(CNC(=O)C2CCN(C(=O)CCC(=O)c3ccccc3)CC2)n1
",1.89592,0.7355863015240001,2.2000704292780457
"C[C@@H]1CCC[C@@H]([NH+]2CCC(CC(=O)N3CCCC3)CC2)C1
",1.8725,0.849471657749,4.319422356475283
"COc1cccc([C@@H]2c3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)NC(=O)[C@@H]2C#N)c1OC
",2.38968,0.774866704744,3.933514619976924
"C[C@H]1CCC[C@@]([C@H](O)CCCS(C)(=O)=O)([NH+](C)C)C1
",0.2655,0.7561052054620001,4.713144008440159
"CCOc1cc(/C=C/C(=O)N[C@H](C)C(N)=O)cc(Cl)c1OC
",1.7505,0.7524016315440001,2.6787398570500525
"CCN(C[C@@H](C)C#N)C(=O)c1cnc2sc(C)cn2c1=O
",1.6862,0.8676602123389999,3.313321590136953
"Cc1ccn(CCC(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)n1
",4.66622,0.540901118224,3.016868743260241
"CC[NH2+][C@H](C)c1cc(C)ccc1OCc1nc(C)c(C)s1
",3.29166,0.873910927982,3.5871756038183715
"Cc1ccccc1-c1ccncc1C[NH3+]
",1.79892,0.792364415538,2.605056195726993
"CCN(Cc1ccccc1)c1nc([O-])c(C#N)c(-c2ccc(OC)cc2)n1
",3.12398,0.663293121609,2.604423664135723
"CSC[C@H](C)C(=O)N[C@@H](CO)c1ccco1
",1.4283,0.8012324491220001,3.395604478386746
"CCCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cccc(OC)c1OCC
",3.1638,0.556899290572,3.1369561777121997
"Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc3c(c2)N(C)CCC3)CC1=O
",3.36902,0.892272951902,2.6245349268632747
"Cc1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
",3.80372,0.6387687591269999,1.9655747697504111
"Cc1cccc2c1NC(=O)/C2=N\NC(=O)C[C@@H](C)O
",0.53832,0.707013506979,3.208960594325533
"Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc(N(C)C(C)C)c(F)c1
",4.28142,0.501068633695,2.375749038761098
"Cc1ccc([C@H](Sc2ccncc2)[C@H](C)[NH3+])s1
",2.91532,0.856140763525,3.8415642806831656
"Cc1cc(/C=C/C(=O)NNC(=O)[C@@H]2CCCO2)c(C)n1C1CCCCC1
",2.9497400000000003,0.635264879902,3.0260654086158683
"C[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O
",4.1219,0.728842921597,2.868992991434016
"COc1cccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3)C[C@H]2c2ccc(C)cc2)c1
",4.9763199999999985,0.444255786084,3.0736269040177024
"Cc1cc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)ccc1C(N)=O
",2.74622,0.87338775723,2.8720471391128366
"O=C1C[C@@H](Cc2ccccc2)CO1
",1.7922,0.646617014759,2.4739233877298052
"Nc1nc(SCCN2CCCC2=O)n[nH]1
",0.1014,0.7313591938770001,2.668626142059731
"CC(C)c1nc(NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)n(C)n1
",2.8695,0.7701248805390001,2.69187889358067
"Cc1nnc(-c2ccc(NC(=O)C(=O)NC[C@@H]3Cc4ccccc43)cc2)o1
",2.43962,0.694806359956,2.7360319913372635
"Cc1ccc([C@H](C)NC(=O)NNC(=O)[C@@H](C)Oc2cccc(C)c2C)o1
",3.06376,0.707082310761,3.0508084315348727
"O=C([O-])CNC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21
",3.1997,0.7260448800470001,4.452775003419197
"O=C(NCc1ccc([N+]2=CCCC2)cc1)C(=O)Nc1ccc(F)c(F)c1
",2.7283,0.648925259358,2.7700515268856964
"C[C@H]1CC(C(=O)N(C)Cc2ccc3c(c2)OCCO3)C[C@H](C)O1
",2.6198,0.8565040094640001,3.1761389067276857
"CCc1cccc(C(=O)N2CCC(OCCC[NH+](C)C)CC2)c1O
",1.1104,0.743768401516,3.123467476779913
"CCCN(C)c1ccc(C(=O)N2CCOC(C)(C)C2)cc1
",2.7838,0.8494761457979999,2.2781043631377407
"COc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2C)c(OC)c1
",4.28442,0.44631476904,2.0234277537430643
"Cc1ccc(NC(=O)NC[C@H](C)C[C@@H](C)O)c(F)c1
",2.66262,0.7656005164899999,2.848302807525497
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)NCC1CC[NH+](C)CC1
",0.8333,0.712067529498,3.1508910279251983
"C[C@@H](C#N)CNC(=O)C(=O)Nc1cccc(C#N)c1
",0.77266,0.791804098205,2.6918387008344085
"CC(C)[NH+](Cc1cccs1)C[C@@H]1CCC(C)(C)[C@@H]1O
",2.3385,0.852116814549,4.7820050853632345
"Brc1ccc(-c2csc3ncnc(N4CCCCC4)c23)cc1
",5.1111,0.599427582669,2.177412351269597
"CC(C)[NH2+][C@@H](c1ccccc1)C1CC1
",2.1095,0.751573915489,3.5631327690375314
"CCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4)c(C)nc32)cc1
",5.03902,0.344858044103,2.378291890843625
"COc1ccc(OC)c(S(=O)(=O)NN)c1
",-0.1442,0.574127266471,2.0727961957269945
"COc1ccccc1COc1cccc(NC(=O)c2ccnn2C)c1C
",3.56842,0.719366621162,2.1072342711684424
"C[C@H]1CCC[C@@]([NH3+])(C(=O)N2CCO[C@H](C#N)C2)C1
",-0.07182000000000001,0.730317983989,4.670516337061402
"Cc1nnc(N(C)CCCOc2ccc(Cl)cc2)s1
",3.40522,0.7506678242649999,2.1750130460886195
"O=[N+]([O-])c1ccc(N2CC[C@H](CN3CCOCC3)C2)c(Cl)c1
",2.4067,0.628360874537,2.6680242303039168
"Cc1nc(NC(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(Cl)cc1Cl
",4.67862,0.706799004227,2.9978094834599425
"CC(C)(C)OC(=O)N1CCC[C@H](C#N)C1
",2.15708,0.617369710023,2.809993112800198
"CCC(=O)N[C@@H](C)c1ccc(OCc2cccc(C)c2)cc1
",4.16122,0.8353842398379999,2.1612790335651724
"CCCn1nccc1NC(=O)[C@H]1SCCc2sccc21
",3.3237,0.925349708118,3.4439310679023087
"COc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(OC)c1
",3.81272,0.76886023518,1.7617760166596987
"C[C@@H]1CC[C@@](C#N)([C@](C)(O)C2(C)CC2)C1
",2.86748,0.750566592661,4.702611449991746
"COc1ccc(C(=O)N2CC[NH+](C)CC2)cc1NC(=O)C[C@H]1C[C@H](C)CC(C)(C)C1
",2.4567,0.774725424033,3.9745429433509583
"C#CCn1/c(=N\C(=O)COc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21
",2.55422,0.600184379706,2.5999217458460944
"CCc1nc(-c2ccccn2)cc(N2CC[NH2+]CC2)n1
",0.4844,0.8993494564650001,3.4031024968255963
"CC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(=O)[nH]c3)n2)CC1
",0.7070000000000001,0.776045030863,2.40937833336763
"Cc1cc(NC[C@H](O)c2cccc(OC(C)C)c2)ncc1[N+](=O)[O-]
",3.23092,0.58759661124,2.848876434349936
"Cc1c(Cl)cnc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)c1Cl
",4.53782,0.521615800036,2.6219536011378337
"O=C(N[C@H](Cc1ccccc1)C1CC1)c1scnc1C1CC1
",3.7716,0.855799083011,2.9640110434907316
"C[C@H](NC(=O)[C@H]1Cc2ccccc2C(=O)O1)c1nc(-c2ccc(Cl)c(Cl)c2)c[nH]1
",4.3424,0.578232929589,3.4419930378122388
"CCCC1CCC(O)(Cc2[nH+]ccn2CCC)CC1
",2.9761,0.8352893731450001,3.758564328139903
"O=C(Nc1ccc(Cl)nn1)c1cc(=O)[nH]c2ccccc12
",2.2238,0.761366507302,2.1622359281244776
"Nc1nc2n(n1)C(=O)[C@@H](c1ccccc1)C([O-])=N2
",-0.3118,0.7630610035250001,3.7072976824316353
"CC[C@@H](OC(=O)c1ccc([S@](C)=O)cc1)c1ccc(C)cc1
",4.04052,0.7535981166619999,2.9066619923471464
"CC(C)c1nc(N(C)CCc2ccccn2)sc1C(=O)[O-]
",1.7039,0.8186956302509999,2.9964977318380046
"CC[C@H]1CN(CC(=O)N[C@@H](C)c2ccco2)CCO1
",1.5676,0.8865996823919999,2.9803937577517416
"CC(C)Oc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
",3.2271,0.783304191961,2.205078795846118
"O=C(NNS(=O)(=O)c1cc(F)ccc1F)c1ccc2ccccc2n1
",2.1363,0.69791954,2.1676044229898306
"CC(C)N[C@@]1(C(N)=O)CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1
",-0.6301,0.659960067003,4.8680479488294335
"COc1ccc(OC(F)F)c(C[NH+]2C[C@@H]3CCC[C@H]3C2)c1
",2.1114,0.903115456054,4.22179305004401
"C[NH+](C)CCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12
",-1.8099,0.392097113757,3.156995834988871
"CCOc1ncnc(NCc2cc(Br)ccc2F)c1N
",2.9712,0.8662467007760001,2.3348685426441858
"O=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)COc1ccc(Cl)cc1Cl
",4.0952,0.6450420683529999,2.860201907251307
"COc1ccc(C(=O)N2CCC(c3nc(C)c(-c4ccncn4)s3)CC2)c(OC)c1
",3.94552,0.596305392597,2.508716429875937
"C[C@H]1CC[C@@H](C)N(C(=O)Nc2cccc(CS(=O)(=O)C(C)(C)C)c2)C1
",4.0522,0.845328738407,3.1204847989687363
"CC(=O)c1cccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCSCC2)c1
",2.2007,0.811076555907,3.6247581532498474
"O=C(c1cc(Cl)cc(Cl)c1)N1CC(c2nc(-c3cccnc3)no2)C1
",3.678,0.679498081876,2.3262300010737182
"Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3C)S2)cc1C
",3.5335400000000003,0.8422753270409999,3.0567553671123147
"Cc1ccccc1[C@H]1C[C@H]1C(=O)OC(C)C
",3.05012,0.7204334260899999,2.7725779049601726
"C/C(=N/NC(=O)c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1
",3.4022,0.521884410901,1.9152615665184098
"COc1ccc(CCNC(=O)C2CN(C(=O)c3cc(C)on3)C2)cc1OC
",1.4311200000000002,0.7972058562790001,2.1964791926072533
"CCc1ccc(NC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
",3.4445,0.908899354605,2.2861922944426425
"CCN(Cc1ccccn1)C(=O)NCc1ccc(C(C)(C)C)cc1
",4.1108,0.8649601415770001,2.057421093312636
"CC(=O)c1csc(N(C)Cc2cccc(C)n2)n1
",2.68552,0.790493279376,2.4638215798380685
"CCSc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1OC
",5.2081,0.34787603869499995,2.275915926710624
"Cc1nc(C2CCN(C(=O)C[C@H](C)Cc3ccc(Cl)cc3)CC2)no1
",4.00632,0.778360618213,2.7976687166301293
"COc1ccc(CC2C[NH2+]C2)cc1
",0.4309,0.728525333618,2.9229744693435453
"Cc1cc([C@@H](C)NC(=O)CCCC(=O)N(C)C)cc(C)c1F
",2.8782400000000004,0.8713884663879999,2.7033601151087687
"C[C@H](CCS)CCn1c(=O)oc2ccc([N+](=O)[O-])cc21
",2.8488,0.5012037373489999,3.1443466984786275
"COc1cccc(CN[C@@H](c2cc(=O)n3nc(C4CCOCC4)cc3[nH]2)C(C)C)c1
",3.4121,0.611298917339,3.502498033890108
"CC[C@@H]([NH3+])[C@H](c1ccccc1F)N1CCC(C)(C)C1
",2.6192,0.888399562988,3.855904704497304
"COCCN(Cc1ccc(C#N)cc1)C(=O)NNC(=O)c1sccc1C
",2.4312,0.761511924674,2.4422642629093922
"COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2cccs2)cc1OC
",4.2685,0.538008181436,2.0558054025010275
"COc1ccc(C(=O)[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Br)cc2)cc1
",4.26052,0.5907928173529999,3.0026889992236967
"CN(CCCNC(=O)[C@@H]1CCCN1C(N)=O)c1ccccc1F
",1.3113,0.783962819055,2.6763176035085774
"COC(=O)[C@H]1CCCN1Cc1cccc(F)c1
",1.9631,0.756747486457,2.2910927296829917
"C[C@@H](CC[NH+](C)C)Nc1cc(Cl)nc(N)n1
",0.0472,0.658372994825,4.2256858933159895
"Cc1ccc2oc(S[C@@H](C)C(=O)N3CCNC3=O)nc2c1
",2.16862,0.8824604712440001,2.9351052311168484
"Cc1cc(NC(=O)Cn2cc(-c3cccc(F)c3F)cn2)n(-c2ccccn2)n1
",3.35612,0.552567298084,2.482162789917888
"Cc1ccc(N2C(=O)c3cccnc3[C@@H]2CC(=O)N2CCCCC2)cc1
",3.49412,0.833149553175,2.7575147142291723
"O=C1CN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)[C@H]2CCCC[C@H]2N1
",1.1827,0.753433381512,4.266946628061353
"Cc1cccc(NCC(=O)N[C@H](C)c2ccccc2)c1
",3.28432,0.8585609008730001,2.0586690687399467
"COc1ccc(Nc2nc(N3CC[NH+](C)CC3)nc3[nH]ncc23)cc1
",0.4398,0.652708970388,3.3764666207920264
"CCO[C@H]1C[C@@H](NC(=O)N[C@@H](COC)c2ccc(F)c(F)c2)C12CCC2
",3.2992,0.7629142006999999,4.0955752406832735
"Cc1cccnc1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
",2.73622,0.584137340717,2.2353205867954475
"CC(=O)Nc1ccc(C)c(NC(=O)C(=O)NCc2ccc(C#N)cc2)c1
",2.08,0.736193472596,1.9833448740790445
"CC(C)CCN(C(=O)OCCO)C1CC1
",1.6258,0.738523550925,2.3601973495731468
"CC(C)[NH+]1CCC[C@@H](CNC(=O)NOCc2ccccc2)C1
",1.1207,0.698948288319,4.057190149435959
"O=C(NCc1ccc(N2CCCC2=O)cc1)N1CCOCC1
",1.3552,0.926763708182,2.0119935494944503
"C[C@@H]1CCN(C(=O)CCc2nc(-c3ccccn3)no2)C[C@H]1O
",1.2935,0.924010495276,3.127388083704555
"CNC(=O)c1ccc(NC(=O)c2cnn(CC(C)C)c2C2CC2)c(Cl)c1
",3.6818,0.787177492229,2.3571959033314838
"Cn1c(=O)c2ccccc2n2c(=S)n(C[NH+]3CCC[C@@H]3CC(C)(C)C)nc12
",2.1581900000000003,0.7044163826469999,4.487666776065245
"CC(C)(C)OC(=O)N1CCC[C@H](O)CC1
",1.7683,0.674563267473,2.3840092666463537
"CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(C(=O)NC2CCCCC2)cc1
",3.21548,0.676295595867,2.6824893404496883
"CCc1c(C(=O)N[C@@H]2CCC[C@H]2C)cnn1-c1ccccn1
",2.7481,0.938849139566,3.000673665919476
"O=C(Cc1cccs1)NC[C@@]1(O)CCSC1
",1.2748,0.863822168107,3.2998726165018053
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCSc1nncs1
",0.6278,0.736630770472,4.738511706469692
"C[C@H]1C[C@H]1C(=O)Nc1cccc(Oc2ncccn2)c1
",2.8634,0.919573646577,2.7863136460559113
"C[C@H](CCCO)NC(=O)c1cccc(OC(F)F)c1
",2.1788,0.802728242147,2.4539777540888466
"Cc1noc(CCCC(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)n1
",0.48852,0.787193089944,2.9082103919701154
"CC(C)(C)c1ccc(C2(/C([O-])=N/c3ncn[nH]3)CC2)cc1
",2.2243,0.694605610048,3.138449455975936
"COc1ccc2[nH]c(=O)c(C[NH+]3Cc4ccccc4[C@@H](O)C3)cc2c1
",1.1688,0.680498838832,3.965167204250021
"Cc1ccc(-n2nnnc2CNS(=O)(=O)c2cccc(F)c2)cc1C
",1.89674,0.754164807633,2.213197829583237
"CCCCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12
",4.1892,0.627434001489,3.2394404027770083
"[NH3+]C[C@@H](Cc1ccsc1)c1ccccc1Cl
",2.9697,0.858275014027,3.2961702753646804
"CCOC(=O)C(C#N)=C1CCCCC[C@H]1/C(SC)=C(/C#N)C(=O)OC
",3.26366,0.314815266835,3.815816071801883
"C[C@@H](Cc1ccccc1F)C(=O)NCc1cccc2cccnc12
",3.8689,0.74975393389,2.4948161424679043
"CC(C)c1ccc(CNC(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])cc1
",-1.3175,0.5885132608829999,3.8704817937709217
"CS(=O)(=O)N[C@@H]1CCC[NH+](CCc2ccc(OC(F)(F)F)cc2)C1
",0.7242,0.792623407659,4.146674821014445
"COc1cc(OC)cc(N2C[C@H](C(=O)N3CCC[C@@H]4CCC[C@@H]43)CC2=O)c1
",2.8478,0.809593093273,3.2221512844959195
"CCc1nc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)no1
",2.97988,0.859499169971,3.030254999534688
"[NH3+]CCOCC(=O)N[C@]1(C(=O)[O-])CCOC1
",-3.7299,0.457475327886,4.383977070743216
"CN1C(=O)C(=C2CCCC2)c2cc(S(=O)(=O)NCc3ccccn3)ccc21
",2.8641,0.817426873045,2.5289890987011585
"O=C(NCCc1nnc2n1CCCCC2)N[C@@H]1C[C@H]2CCCc3cccc1c32
",3.4111,0.8378006673980001,3.454295547027053
"CC(C)[C@H](C(=O)NCCN1CCOCC1)n1nnc2ccccc2c1=O
",0.4370000000000001,0.8218803809309999,2.8204462817967415
"C[C@@H]([NH2+]CCNS(=O)(=O)c1ccn(C)c1)c1cc(F)cc(F)c1
",0.9062,0.744334399135,3.8742758109261604
"CC(=O)c1cccc(Nc2ncnc(Oc3cccnc3)c2[N+](=O)[O-])c1
",3.5183,0.397363463377,2.3327918595260306
"Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(c2ncccc2F)C1
",0.3777,0.904555461353,3.7897678143073934
"O=C1CC[C@@H](NC(=O)[C@H]2CC[C@H]3CCCC[C@@H]3[NH2+]2)C(=O)N1
",-0.8076,0.608825562483,4.586775934128196
"Cc1ccc(C(=O)NNC(=O)NC[C@@H](C)[NH+](C)Cc2ccccc2)o1
",0.63542,0.590048450194,3.796406380074197
"COc1ccc(C(=O)N(C)[C@@H]2CCCc3ccccc32)cc1F
",3.9839,0.8275149458329999,2.4822776367926007
"Cc1nc(C[S@@](=O)[C@H](C)C(=O)N2CCCc3ccccc32)sc1C
",3.3765400000000003,0.821569744985,3.493743060237909
"Cc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2[N+](=O)[O-])c(C)c1
",2.79184,0.357854256232,2.3110412618075795
"Nc1cnccc1SCC(=O)Nc1ccc(F)c(F)c1
",2.6728,0.8475883312070001,2.091292443743086
"Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3C=CCCC3)CCC2=O)cc1C
",3.2713400000000004,0.8523456725030001,3.2470986589412245
"COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
",4.3666,0.832294088962,1.8093600767172904
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)c1ccccc1C
",2.46802,0.853122519101,2.4184408558077632
"O=C(NC[C@@H]1CCCN(C(=O)C[NH+]2CCc3ccccc3C2)C1)c1ccco1
",0.8892,0.8195186212890001,3.926746355137543
"CCOc1cc(SC(=S)N2CCCC2)ccc1[N+](=O)[O-]
",3.4663,0.35921356779200003,2.508412773413415
"CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccccc4)[C@H]3c3ccco3)sc2c1
",3.8732,0.404721225603,3.2132011009407133
"O=S(=O)(NC[C@H]1CN2CCCC[C@@H]2CO1)c1cccc(Cl)c1F
",2.0107,0.894239513555,3.2255334629407018
"O=C(CSc1ccc(F)cc1)Nc1nnc(-c2ccccn2)o1
",3.0015,0.7168624883,2.19154092107946
"[NH3+][C@@]1(C(=O)[O-])CCC[C@@H]1CCOC1CCCCC1
",0.2565,0.78342933837,4.263928113522307
"COc1ccc(C)cc1S(=O)(=O)[N-]c1nonc1C
",2.08914,0.854925063733,3.3313669908617958
"O=C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1Cc1ccccc1
",1.766,0.915084226783,2.330440745991094
"O=C([C@@H]1CCCN(c2nccnc2Sc2ccccc2)C1)N1CCCCC1
",3.8567,0.778110100628,2.7665151866035345
"CCCN(C(=O)c1cn2cc(-c3ccc(OC)cc3)n(C)c(=O)c2n1)C1CC1
",2.7232,0.656176401647,2.6155554736567463
"Cc1cccc2cc(C#N)c(NCCCNC(=O)c3cccs3)nc12
",3.7084,0.645872819931,2.3698108515612586
"Cc1cc(C[NH+]2CCC[C@H]2c2cnn(C)c2C)sc1Br
",2.78094,0.893493958882,4.873147697530751
"CCC(CC)N(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
",1.1431,0.860443313671,2.1875051445038634
"CCCN[C@@]1(C#N)CCC[C@@H](Sc2ncn[nH]2)C1
",2.10138,0.8556509194290001,3.9843498851895536
"Cc1nnnn1-c1cccc(C(=O)NCc2ccccc2)c1
",1.90072,0.8019929078899999,1.850170953340605
"CCc1ccsc1CNC(=O)Nc1nc(C(C)C)nn1C
",2.8841,0.884814870339,2.9347844692385348
"Cc1cc(C)cc(OCCNC(=O)CCN2C(=O)c3ccccc3C2=O)c1
",2.48474,0.602813309215,2.0334739375465234
"COc1ccc(OC)c(/C=C/C(=O)NCC(C)(C)OC)c1
",2.2582,0.785205676482,2.3161505030232625
"COc1ccc2c(c1)[C@@H]([NH3+])[C@H](Sc1ccc(Br)cc1)C2
",3.4577,0.8999266736220001,3.544256965893965
"CSCc1nnc(SCc2ccccn2)o1
",2.6199,0.76110909725,2.456101994169936
"COc1cc(CCNC(=O)NCc2cccc(C)n2)ccc1F
",2.57962,0.858494854067,2.0372079386543085
"CC[NH2+][C@@H]1[C@H](C[NH+]2CC[C@H](COC)C2)CCCC1(C)C
",0.3158,0.739358620961,5.829475087109443
"O=C([O-])c1ccc(C[C@H]2SC(=O)N(c3ccccc3)C2=O)cc1
",1.8612,0.862420477069,2.9098319563192288
"Cn1ncc(N)c1NC(=O)c1ccccc1C(F)(F)F
",2.2734,0.8899234504189999,2.3524106671863105
"CO[C@@]1(C)C[C@@H](NC(=O)c2ccc(Br)o2)C1(C)C
",2.9755,0.923394552831,3.7478919709883702
"Cc1c(Cl)cccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)CC1
",3.49562,0.725207058204,4.024671798491738
"NC(=S)COc1ccc(NC(=O)c2ccc(F)cc2)cc1
",2.7429,0.829391388554,1.7181557455951442
"CN(CCc1cn[nH]c1)C(=O)CC(=O)NC12CC3CC(CC(C3)C1)C2
",1.8857,0.778515295361,3.9804520114111295
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSc1ccc(Cl)cc1
",4.60012,0.637086854145,2.021985684337178
"COc1ccc(CNC(=O)c2ccc[n+]([O-])c2)cc1F
",1.3977,0.684898833074,2.2004668942925374
"CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1Cl
",5.21624,0.367819072071,2.3859348419241737
"CN1CCO[C@H](CNC(=O)[C@@H]2Cc3ccccc3N2)C1
",0.47,0.859198041393,3.175255835082853
"CCS[C@H]1CC[C@@H](NC(=O)C[C@H](O)c2cccc(F)c2)C1
",3.0396,0.83925387138,3.4319608444090868
"COCC(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
",1.4018,0.837741104924,2.230077535211596
"CC[C@H](C(C)C)[C@](C)(O)C(=O)[O-]
",0.1695,0.675709422577,4.1961969857146375
"CCc1ccc(CCC(=O)N2CC[C@](O)(C(F)(F)F)C2)cc1
",2.7073,0.923674590321,2.8129179665676545
"CNC(=O)[C@H]1CCCN(Cc2nc3c(s2)C[C@H](C)CC3)C1
",2.2259,0.933597959284,3.2184984346593932
"Cc1cncc(C(=O)NCC(C2CC2)C2CC2)c1
",2.55602,0.862814286851,2.3777455798380696
"C[C@H](NC/C=C/c1ccc(C#N)cc1)c1ccc(S(C)(=O)=O)c(F)c1
",3.4648800000000004,0.83986243045,2.882838588032456
"Cc1cc(C(=O)N(Cc2ccco2)c2nc3c(C)cccc3s2)on1
",4.34114,0.5227099595979999,2.5018704669458742
"CCOc1cccc2sc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nc12
",4.7104,0.5284895703679999,2.320383053389357
"CCOc1cc([C@@H]2Nc3ccccc3-c3cc(C)nn32)ccc1O
",3.93522,0.741166478672,3.0237893866150625
"CC(C)N(CC1CC1)S(=O)(=O)c1ccccc1Br
",3.2582,0.8163873999879999,2.2180990798380686
"Cc1ccc(N2C[C@H](C(=O)NCc3nnc4n3CCC4)CC2=O)c(F)c1
",1.34112,0.905376081347,2.86843630258676
"COc1ccc(N2CCCN(C(=O)N[C@H](C)CCCO)CC2)cc1
",2.0779,0.838892551583,2.462123431470463
"O=C(NNc1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccs1
",4.4168,0.4703532165910001,2.142003461838021
"O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@@H](Sc2ncn[nH]2)C1
",-0.9461,0.761474238859,5.106860424418409
"CCO[C@H](CC)C(=O)Nc1ccc(N2CCC([NH+](C)C)CC2)c(F)c1
",1.6926,0.7913718166600001,3.5887456114438283
"Cc1ccn2cc(CNc3ccc(F)cc3)nc2c1
",3.39392,0.761581421716,2.1344184540140283
"COc1ccccc1C(=O)[C@@H]1CCOC2(CCOCC2)C1
",2.8537,0.7971205321160001,3.40179377235916
"COc1cc(OC)cc(C(=O)N(Cc2cccnc2)Cc2ccco2)c1
",3.5344,0.635490716546,2.1381624125405825
"O=C(NCCc1c[nH]c2cc(F)ccc12)c1ccc2c(=O)[nH]c([S-])nc2c1
",2.4218,0.374050218296,2.841712575224633
"COc1ccc(O[C@@H](C)C(=O)NCc2ccncc2)cc1
",2.1739,0.886681242961,2.174646691351528
"COc1cc(OC)cc(C(=O)N(Cc2ccco2)c2nc3ccc(F)cc3s2)c1
",4.8926,0.431577257606,2.317151668509176
"Cc1nc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)sc1C
",3.53734,0.730561628592,2.253585684337178
"CC1(C)CCC[C@@H]1Nc1cccc2cnccc12
",4.2254,0.815552575003,2.870169976201213
"Cc1cc(F)ccc1CCNC(=O)NC(=O)CCl
",1.74122,0.826765633355,2.07363583415518
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
",3.34374,0.520428588076,2.3371533988085176
"CC[C@H]1CCC[C@@H](NC(=O)NCc2cccc(NC(C)=O)c2)C1
",3.4130000000000003,0.7628346130079999,2.72054080021881
"Cc1cc(NC(=O)CNC(=O)[C@@H]2CCC(=O)N2)no1
",-0.6836800000000001,0.696767283707,2.79881877786913
"COc1ccc(-c2ccc(N3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)nn2)cc1
",3.8565,0.540901987294,2.2336240175404587
"COc1ccc2oc(C(=O)NNC(=S)Nc3cc(C)ccc3F)c(C)c2c1
",3.82874,0.453937196984,2.2563776541457123
"CCOc1ccccc1[C@H](C)[NH2+]C1CCC(OC(C)C)CC1
",3.4459,0.819552200558,3.678475807758722
"Clc1ccc(-c2ccc(CN[C@@H]3N=NNN3)o2)cc1
",2.4482,0.802148552845,3.413298443015304
"[N-]=[N+]=NC(=O)c1ccc2sccc2c1
",3.3518,0.390391957251,2.753013662615213
"COCc1ccc(C(=O)Nc2cccc(C[NH+]3CCSCC3)c2C)cc1
",2.52542,0.8187770790710001,3.192659643309815
"C[C@@H]1C[C@H](NC(=O)CCCNC(=O)c2ccccc2)CN1c1ccccc1
",2.9802,0.7344044846179999,2.730286160680631
"CCSc1ccccc1C(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1
",3.7742,0.522839112007,2.4313695983490504
"Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)N1CCS[C@@H](C)[C@@H]1C
",1.80432,0.8404221215790001,3.7764774552336102
"O=C(Cn1cnnn1)NNc1cccc(Cl)c1
",0.4698,0.7889301764810001,2.3432775708515443
"CC(C)N(C)C(=O)NCc1cccnc1OCc1ccccc1
",3.2104,0.877189664838,2.0903984711986863
"C[C@H](C(=O)Nc1nc2ccccc2s1)n1c(N)nnc1SCCc1ccccc1
",4.0045,0.419720559486,2.782096563869155
"O=[N+]([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
",3.8569,0.565458123713,2.0341419810879082
"CCC[C@]1(C)CCCN(C(=O)N[C@H]2CCCc3c2cnn3C)C1
",3.4093,0.909565345085,3.5822039954850826
"CCOC[C@@H]1CCCN(C(=O)Nc2cccc(N(C)C(C)C)c2)C1
",3.8116,0.834379895139,2.7947744512584016
"COC[C@@](C)(NC(=O)NCc1ccc(C(N)=O)o1)c1ccccc1
",1.7395,0.723561414378,2.9834892618209725
"Cc1ccc(F)cc1N[C@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",2.83062,0.867646857028,4.2009561547367875
"O=C(NC[C@H](O)c1ccsc1)c1cc(C2CC2)nc2ccc(F)cc12
",3.7762,0.7095788943860001,2.853261999403694
"CS[C@@H](C)C(=O)NC[C@@H](C)N(C)c1ccccc1
",2.379,0.8582964792159999,2.9772765667497527
"Cc1ccncc1NC(=O)c1ccccc1COc1cccc(C=O)c1
",4.03382,0.659564567217,2.0800768740790456
"C[C@@H](Oc1ccccc1)C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
",4.8835,0.456296813409,2.7264664778298986
"Cn1ncc([C@H](O)Cc2nccs2)c1N
",0.7349,0.8193424889920001,3.3238944314815164
"O=C(CCn1ccc(=O)[nH]c1=O)Nc1cccc(-c2cn3ccsc3n2)c1
",1.9416,0.554708335084,2.5270022931989686
"CCN(CC)S(=O)(=O)c1cccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])c1
",-0.9576,0.724397787423,3.3408308380043263
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(C#N)cc1)C1CCCCC1
",0.70638,0.700227881922,3.4629219994036937
"C[C@H](CCCO)NC(=O)c1cc(Br)cnc1Cl
",2.3883,0.81900915471,2.715276676171285
"CC[NH+](CCC(F)(F)F)Cc1ccc(Cl)o1
",2.2902,0.8572792585860001,4.549235088307047
"C[C@H]1CC([NH+]2CC[C@@H](NC(=O)OC(C)(C)C)C2)C[C@@H](C)O1
",1.1243,0.813776108527,5.003206080477539
"Cc1nn2c(/C=C3/C(=N)N4N=CSC4=NC3=O)c(-c3ccccc3)nc2s1
",3.01519,0.6676890937600001,3.261915310950447
"COc1c(Cl)cccc1NC(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
",3.9936,0.788868146967,2.610620021381715
"Cc1cc(C(=O)Nc2cc(-c3c(F)cccc3F)[nH]n2)on1
",2.90362,0.772483624076,2.5326360122736062
"COCCOc1ccc(CNC(=O)NC2CC2)cn1
",1.0684,0.7330122661409999,2.073861764037339
"CC(C)C[C@H]1COCCN1C(=O)N[C@H](c1nnc2ccccn12)C(C)C
",2.8829,0.8838926259919999,3.4704142404664395
"CC1=N[C@@H](NC(=O)CSC2=NC(=O)CC(N)=N2)C(C#N)=C1C
",0.11998,0.7822740783230001,4.239475658875346
"Cc1cc(C)c(CN(CCC#N)CCC(F)(F)F)cc1C
",4.27994,0.751440375446,2.532613125926675
"O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCSCC1
",2.9488,0.628309502327,2.1834800552448983
"Cn1ncnc1CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
",0.9686,0.817965888718,2.3124181186753336
"COc1cc2c(cc1C[NH+]1CCC[C@]3(CCC(=O)N(CCO)C3)C1)OCCO2
",0.2462,0.7710087219339999,4.770107566561384
"CC(C)(C)n1cc(C(=O)Nc2cnn(-c3ccccc3F)c2)cn1
",3.2152,0.790872892778,2.4618879130600533
"CCn1cc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](CCCc2ccccc2)C3)c(C)n1
",1.96352,0.8358547624510001,4.937296107566212
"Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1C(=O)C1CCN(S(C)(=O)=O)CC1
",0.20812,0.791429017173,4.293456821061702
"CC1CC(NC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)C1
",1.6666,0.8941660196019999,2.3441479460507573
"C[C@@H](C#N)N1CCN(C(=O)N[C@@H]2CCOC2)CC1
",0.01458,0.773107093389,3.265506394065293
"NC(=O)C1CCN(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CC1
",0.5299,0.8111714848989999,2.8097679665676534
"Cc1c([C@H](C)[NH2+][C@@H](C)c2cnn(C)c2)oc2ccccc12
",2.86032,0.794568074901,3.9629400643856
"Cn1cc(C(=O)NCCOc2ccccc2Cl)c(-c2ccccc2)n1
",3.5493,0.6714887061370001,1.9603743130997169
"Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)o1
",3.42332,0.7681597337389999,2.69690226352661
"COc1ccc2c(c1)CCC1=C2N=N[C@@H]1c1nc(-c2ccc(OC)c(OC)c2)no1
",4.6268,0.5885682170750001,3.2600094644002544
"C=CCn1c(=O)c(=O)n(CC(=O)NCC[NH+]2CCCC[C@H]2C)c2ccccc21
",-0.0773,0.532826953113,4.133969009328059
"COC(=O)c1ccc(C(=O)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1
",3.9067,0.606583454638,1.6751805841718266
"O=C(NCc1cn2ccsc2n1)C(=O)Nc1ccc(F)cc1
",1.7898,0.728190607315,2.2733892912526907
"CCc1nn(C)cc1CNC(=O)N[C@@H]1CC[NH+](Cc2ccccn2)C[C@@H]1C
",0.6702,0.7110801866850001,4.503289146633782
"COc1ccccc1N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)CC1
",3.7839,0.655732473096,2.3640234588471536
"CN(C(=O)CCc1ccco1)[C@@H]1CCc2ccccc21
",3.3581,0.836381733839,2.649772977716633
"C[C@H](NC(=O)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1)c1cccc2ccccc12
",3.4106,0.887915466083,3.0050596340411118
"COc1ccc([C@H](C)NC(=O)C[C@H]2C[NH2+]CCO2)cc1Br
",0.9872,0.836974177158,3.906724679770216
"COc1cccc(CCNC(=O)c2cc3c(OC)cccc3n2C)c1
",3.168,0.740368790018,1.997732926317488
"Cc1cccc(-c2[nH]ncc2C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)c1
",1.34412,0.810921590283,3.4255352511915547
"CCC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2
",5.515,0.6945031896349999,3.2846035318615137
"Cc1sc2nc(CSc3nnc(NC4CC4)s3)[nH]c(=O)c2c1C
",3.31954,0.662918801225,2.6492888853998693
"CCC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc(C)cc2)CC1
",2.1659200000000003,0.7467554761399999,3.9604425386981816
"Cc1ccc([C@H](C)NC(=O)N(C2CC2)[C@H](C)C(C)C)cc1[N+](=O)[O-]
",4.18272,0.601913871594,3.2212688270084517
"C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1-n1cnnn1
",2.0683,0.783364145849,2.402451110253697
"CC(=O)c1ccccc1NC(=O)[C@@H]1COc2ccc(F)cc2C1
",3.2181,0.871688002756,2.4721678143073937
"COc1cccc(C[C@H](NC(C)=O)C(=O)Nc2cc(F)ccc2Cl)c1
",3.1736,0.815073682673,2.3043101599388103
"CC(C)(NC(=O)[C@]1(C)CCCO1)C(C)(C)C(=O)[O-]
",0.2264,0.7996450919339999,3.948852276175488
"Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1
",4.6783,0.611353863336,3.4728996589961465
"Cc1nnc2n1-c1nnc(C)n1-c1sc3c(c1-2)CC(C)(C)[NH+](C)C3
",0.85614,0.522684634656,4.510042189490318
"CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1
",4.25142,0.430700627558,2.312766020422325
"CC(C)[NH2+]CCS(=O)(=O)NCC1C(C)(C)C1(C)C
",0.5598,0.727888237058,3.956692349068837
"CC(C)Cn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O
",4.5496,0.424322655915,2.8528109693009096
"Cc1ccc2cnn(CCC(=O)N[C@H](C)c3ccccc3)c2c1
",3.61222,0.7625237648600001,2.42929599074634
"CCC(=O)NCc1ccccc1Cl
",2.3662,0.792844546591,1.5598243653934425
"COCC[NH2+]Cc1ncoc1-c1cc(C)nn1C
",0.09332,0.758813245707,4.010592801557527
"COc1ccc(CNc2ncnc(Nc3ccccc3OC)c2N)cc1
",3.4317,0.587683071646,2.0074362586944297
"O=C(COc1cc(Cl)ccc1Cl)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",2.5503,0.788634268842,2.831634052684402
"CN1CC[NH+](Cc2ccc(C(N)=S)cc2)C(C)(C)C1=O
",-0.0437,0.791366862976,4.042662456054386
"Fc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1
",4.5683,0.639093474977,2.685871021921482
"C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S
",2.8478,0.30093250919,3.3541891580921424
"C=CCCCN(C)C(=O)c1ccc2ncccc2c1
",3.273,0.595646838367,2.140925866601441
"CCOC(=O)c1c(NC(=O)N2CC[C@H](C)[C@H](O)C2)sc(C)c1CC
",3.03022,0.805811151813,3.2331938312349937
"C[C@H](NC(=O)[C@H](C)[NH+]1CCC[C@H](c2ncc[nH]2)C1)c1ccccc1
",1.4379,0.785967443118,4.459062843438552
"N#C[C@@H](c1ccccc1)[C@H]1CCCN1Cc1ccccc1[N+](=O)[O-]
",3.86658,0.5991430497820001,3.1514067152072096
"COCC[C@H](N[C@@H](C)c1scnc1C)c1ccc(Cl)cc1
",4.53332,0.7763143164569999,3.161761707149616
"O=C(NCc1ccc2c(c1)OCO2)c1cc2sccc2n1Cc1ccc(F)cc1
",4.5489,0.504018154904,2.2817735188062915
"CCOc1cc(NC(=O)N[C@H]2CCC[C@@H]([S@@](=O)CC)C2)ccc1C
",3.59502,0.801384455661,3.414435501511858
"COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]cnc2c1
",1.8617,0.775250207627,2.0583558568899183
"O=c1[nH]c(NCc2ccccc2)nc2nccc(-c3ccccc3)c12
",3.5972,0.585333078929,2.192549365074772
"CC[C@@H](C)[C@H](C[NH2+]C(C)C)c1cc(C)ccc1OC
",3.10512,0.794107925326,3.8197353867110175
"CCOc1ccc(NC(=O)N(C)Cc2ccccc2)cc1Cl
",4.4026,0.849415297401,1.7206037542090904
"CS(=O)(=O)[C@@H]1CCC[C@H](n2cncn2)C1
",0.8064,0.764509293388,3.5573713396245488
"C[NH+](C)Cc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1
",0.7071,0.776431948578,2.6651114368455406
"O=C(Nc1cccnc1)Nc1ccn(Cc2ccccc2)n1
",2.9704,0.7689339641240001,1.9583278542281768
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1
",3.7724,0.514055029717,3.3753115529626907
"CCC[C@@](C)(NC(=O)N1CCN(C)C(=O)C1(C)C)C(=O)[O-]
",-0.4427,0.7901263244939999,3.766390281095117
"CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1
",2.2007,0.475583318688,3.9158497705196975
"Cc1ccc2nc(N3CCC[C@H](C(=O)N4CCN(C(=O)[C@@H]5CCCO5)CC4)C3)sc2c1
",2.67092,0.7284098360169999,3.1557408255219306
"CCc1csc([C@H]2CCC[NH+](Cc3ccc(OC)c(OC)c3)C2)n1
",2.6852,0.8690113861900001,4.092840828919584
"CCOc1ccc(S(=O)(=O)NC[C@H](C)C#N)cc1
",1.52328,0.856072440897,2.4740374922016968
"Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)cc1C
",0.58716,0.817608765241,2.257553558909132
"CSCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
",3.5041,0.899855207376,2.9862584925902027
"N#Cc1cn(C(=O)Nc2ccc(Cl)cc2)nc1C(F)(F)F
",3.5071800000000004,0.855425013606,2.5716096123350027
"CC[C@H](C)[C@@H]1CN(C2C(C)(C)C2(C)C)[C@H](CC)C[NH2+]1
",2.4933,0.8285483460259999,5.0196057917996555
"CCCc1ccc(NC(=O)c2ccco2)cc1
",3.4844,0.85233518573,1.6194147765030351
"C[C@@H](C[C@H]1CCCCC[NH2+]1)NCc1ncn[nH]1
",0.1789,0.7024954242120001,4.568412011452397
"COc1ccc(CN(C)C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1[N+](=O)[O-]
",2.774,0.4727611094120001,4.0971489021166985
"Cc1ccc(-n2cnnc2SCC(=O)O[C@H](C)C2CC2)cc1C
",3.31794,0.58951480123,2.9107308246624233
"C[C@@H](SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)C(=O)[O-]
",2.7382,0.8034866187270001,3.445418693957497
"CCc1ccccc1NCC(=O)Nc1cc(C)no1
",2.59602,0.863405444058,2.1353284307040035
"CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)c1
",3.2224,0.567289543313,2.344735851561257
"COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC
",4.2984,0.529782039171,2.457920617723758
"O=C(NC[C@@H](O)c1ccc(F)cc1)[C@@H]1CCCO1
",1.1543,0.856756846216,2.753665670083393
"O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O
",3.0129,0.832484531709,2.047785443099066
"CCc1nn(C)cc1NC(=O)NC[C@](C)(O)c1cc(C)oc1C
",2.22154,0.789485384233,3.503951280617758
"C[C@H](CC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
",4.3374,0.728018192114,2.447341580977005
"Cc1cc(C)cc(CS[C@@H](C)[C@H](C)C(=O)NN)c1
",2.55114,0.488108218807,3.4137150479114466
"Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1
",2.49822,0.498028990806,3.8168468424155066
"CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1
",2.2226,0.567991535208,2.462157202846168
"O=C(Cn1cnc(-c2ccccc2)cc1=O)Nc1nc2ccccc2s1
",3.1587,0.596491990088,2.078132728330056
"CCn1cc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cn1
",2.3021,0.641421607741,2.133596204753001
"Cc1ccc2nc(C)cc(C(=O)N3C[C@H](O)CO3)c2c1
",1.59994,0.8637347006899999,3.0181163937833237
"CC(C)NC(=O)COc1c(C(=O)[O-])ccc2ccccc12
",1.1067,0.904313630709,2.3614582092915857
"CCn1c(SCC(=O)N/N=C/c2ccccc2Br)nc2ccccc21
",4.0611,0.360224512301,2.1828858515612577
"COCC[C@H](C)C(=O)NCC(C)(C)c1cccc(Cl)c1
",3.4064,0.820626197994,2.7111368150287465
"CC[C@H](O)C[NH+](Cc1ccccc1)Cc1ccc(C)cc1
",2.35102,0.802137384837,3.709884588505548
"CCCn1ncnc1C[C@H](O)[C@@H]1C[NH+](C)CCN1C
",-1.5798,0.7172987328939999,4.933984258077311
"O=C(Nc1ccnc(Cl)c1)C(=O)NC(c1ccccc1)c1ccccc1
",3.5793,0.534587985629,2.057664566386737
"CCCC[C@@H](C)[NH2+][C@@H]1CCCN(c2ccn(C)n2)C1=O
",1.0576,0.857737573245,4.333380115113168
"C[C@@H](c1ccc(F)c(F)c1)[NH+](C)Cc1cn2cc(Cl)ccc2n1
",3.0418,0.768063561787,4.024661269893366
"CCC[C@@H](C)C(=O)OCC(=O)Nc1nc2ccccc2s1
",3.2142,0.8193563038539999,2.4681683341155445
"CC[C@@H](C)NC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1
",1.4996,0.922783268832,3.3287428657191622
"CC(C)c1ccc(N2C(=O)/C(=C\c3cc(Br)cs3)NC2=S)cc1
",4.8962,0.555580741056,2.5905489075892185
"CCCOc1ccc(CNC(=O)N2CCN(Cc3ccncc3)CC2)cc1
",2.8978,0.809720207908,1.9700961663170864
"COC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccc(OC3CCOCC3)cc2)C1
",1.7095,0.885829928254,3.8913825888654063
"COc1cc(C)c(Br)cc1[C@@H](Cl)[C@H]1CCO[C@@H]1C
",4.471019999999998,0.7268397546080001,3.8199308299970376
"Cc1cncc(NC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1
",2.58502,0.875722324256,2.6212915041455283
"CC[C@@H](CC1CCCC1)C(=O)NO[C@@H]1CCCCO1
",3.1673,0.7427436975749999,3.346819631877616
"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1OC
",3.5494,0.482118550316,2.3700654168891098
"O=C(Nc1ccc(O[C@@H]2CCOC2)cc1)C(=O)N[C@@H]1CCC[C@H](C2CC2)C1
",2.8778,0.7733777222239999,3.2833782575228927
"Cc1nc(-c2ccncc2)sc1CO
",2.00582,0.8212532057080001,2.2842798164613694
"C[NH2+][C@@H]1CCC[C@H](N2CCC([NH+]3CCCCC3)CC2)C1
",0.024,0.7702602717300001,5.384227884716446
"CSC[C@H](C)N(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
",3.3018,0.840283931899,3.432255804210355
"CSc1cccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c1
",3.5904,0.772831831092,2.428719878470337
"C[C@@H](NC(=O)c1ccco1)c1nc2ccccc2n1CC(=O)NC1CCCC1
",3.1791,0.67740381834,2.668250786522192
"C[C@@H](c1cccc(O)c1)N(C)C(=O)Nc1cccc(-c2ncon2)c1
",3.6671,0.736805657288,2.924409778385275
"O=C(CC1CCCC1)NC1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1
",4.1719,0.789650334371,2.1471729406071134
"CCCNc1cccc(C(=O)N[C@@H]2CCCC2(C)C)n1
",3.212,0.854070343289,2.938350184992116
"O=C1c2ccccc2C(=O)N1CCCCN1C(=O)c2ccccc2S1(=O)=O
",1.9075,0.5835150838490001,2.2872356784372108
"O=C(NCC(O)(c1cccs1)c1cccs1)c1ccc2nsnc2c1
",3.4802,0.537649556887,2.897205714574957
"COC(=O)c1c(C)c(C(=O)CN(C)C(=O)c2ccco2)c(C)n1C
",1.97644,0.620828844305,2.5333647751438626
"CC[C@H](C)n1ncc(C[NH2+]C)c1C(F)F
",1.4849,0.8056708286319999,4.46156234356943
"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1SC(F)F
",2.7469,0.483536876543,4.2497252896735285
"CCc1ccc(CNC(=O)COc2nc(C)nc3onc(-c4ccc(C)c(C)c4)c23)cc1
",4.46766,0.445139751327,2.4700611506799586
"Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[C@H](COc2ccccc2F)C1
",3.13044,0.614898296181,2.948275135857907
"CCCCC1CCC(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@](=O)C3)CC1
",4.5783,0.668395386718,3.1298529533892125
"Cc1occc1C(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
",2.02332,0.6189449987160001,2.141853936249751
"Cc1nn(CCCl)c(C)c1C(=O)Nc1cc(Cl)ccc1F
",3.78354,0.841412197329,2.2167083977601045
"O=C(COC(=O)CSc1ccccc1F)NC1CCCCC1
",2.9099,0.639847627294,2.005015664879064
"COc1c(C(=O)NN)ccc(C)c1C
",0.91554,0.423961911429,1.9898194630310149
"COCc1nc(C[NH+](C)Cc2ccc(C)o2)cs1
",1.40582,0.868879346942,4.089538406413535
"COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCC2=O)ccc1OC
",1.936,0.565539137106,2.209791844598147
"Nc1nc(COC(=O)c2cccc(F)c2)nc2ccccc12
",2.7081,0.748519668909,1.984077203340604
"CCc1ncsc1NC(=O)N1CCC(c2nncn2C)CC1
",2.2455,0.943037559212,2.8781233571867557
"CN(C)c1cc(O[C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)ncn1
",1.3846,0.82126560491,2.8245790875790604
"Cc1cc(Br)ccc1NC(=O)Cn1c(C)nc2c(c1=O)CCCC2
",3.14014,0.8642061232189999,2.2561629991679752
"Cc1cc(C)n(CCCNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)n1
",2.7212400000000003,0.548954315962,2.451632229213533
"Fc1cccc(N/C([S-])=[NH+]\Cc2ccccc2Cl)c1
",2.0747,0.51711944999,3.1096284307040043
"Cc1cc(CN2CCN(C[C@@H](O)c3ccc(F)cc3)CC2)on1
",1.97332,0.918005031687,2.612115571165919
"CCN(CC)C(=O)c1c(C)oc2ncn(C)c(=O)c12
",1.31692,0.846466550641,2.5758109344747435
"O=C(CCl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl
",2.9427,0.632529565617,3.64196260917908
"CN(CCS(C)(=O)=O)C(=O)NC[C@@H]1CCCC[NH+]1Cc1ccccc1
",0.31,0.744540316319,4.216322643810461
"C=C(C)COc1cccc(C(=O)NCc2cn3cc(C)ccc3n2)c1
",3.52762,0.684975390037,2.315227184172309
"O=C(Nn1cnnc1)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F
",2.0505,0.94223757057,3.4730381466000866
"CNC(=O)c1cccc(NC(=O)CSCc2cccc(Cl)c2)c1
",3.5715,0.818159685355,1.8549030865833025
"Cc1ccc([C@H]2[C@@H]3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1
",4.02492,0.671551219434,3.4937942263641784
"O=C(Nc1cccc(F)c1I)N1CC[C@@H](O)C1
",2.0288,0.7656445952609999,2.8090086052967407
"COc1ccc(CCC(=O)N[C@H](C)C(=O)N2CCC3(CC2)NCCc2[nH+]c[nH]c23)cc1
",0.9383,0.649397728553,4.209189880013284
"CC[C@H](Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",3.3004,0.43301111432,2.717120150039083
"CNC(=O)COc1ccccc1CN(C)[C@@H]1CCCc2nc(C)sc21
",3.08572,0.850555515557,3.1132303634340293
"CC[C@@](C)(C(=O)Cc1cc(C)nn1C)[NH+]1CCCC1
",0.68752,0.8646140649390001,4.610598760006007
"Cc1ccc(NC(=O)C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1
",4.03372,0.652195286027,2.2163556599763137
"CCc1nn2c(C)c(CCC(=O)[O-])c(C)nc2c1-c1ccccc1
",2.2580400000000003,0.7238237113339999,2.7073616214412244
"Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)/N=C1/NCCS1
",2.35852,0.868445210907,3.3280474112008847
"O=C(NCc1ccccn1)C(=O)Nc1ccc2cc[nH]c2c1
",1.8178,0.648325864112,2.149247876417526
"Cc1ccc(CC(=O)NCC[S@](=O)c2ccc(Cl)cc2)cc1
",3.11492,0.869876319254,2.5379256836892417
"COc1ccc(Br)cc1C[NH2+][C@@H]1CCCCNC1=O
",1.1898,0.8831323097799999,3.72245457854644
"CNC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C
",1.8404,0.881303412752,2.197861766142044
"CN(C)c1cccc(CNC(=O)C(=O)Nc2ccn(C)n2)c1
",0.741,0.8303612486570001,2.238321843945899
"CCn1cc(C(=O)Nc2cccc(OC)c2)c(=O)c2ccc(Cl)c(C)c21
",4.24412,0.716529260414,2.157637181771353
"CCCCc1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
",4.83,0.5438122710859999,2.192109727066942
"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Cl)cc32)c(C)c1
",3.39384,0.851791016361,2.7275380050868923
"C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)[C@@H]1CCO[C@@H]1C
",2.7424,0.8172146516169999,3.980633548165177
"C[C@H](O)C1CC[NH+](Cc2cnc3ccc(Br)cn23)CC1
",1.2725,0.894799708214,4.497175951331039
"C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+](C)CC(=O)Nc1cccc2ccccc12
",2.19188,0.607833692095,3.46258328171468
"NC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)sc2c1CCC2
",4.8158,0.370511529971,2.4643147296086467
"CC(C)(C[N+](C)(C)C)[C@@H]1O[C@H]2CCCC[C@@H]2C2=C1CCCC2
",4.547,0.524857836151,4.285767582253722
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccc2c(C)n[nH]c2c1
",4.27114,0.545675229782,2.346926163060335
"CC(C)c1ocnc1C[S@@](=O)CC(=O)N[C@H](C)c1ccccc1Cl
",3.5775,0.7904120828010001,3.5889475482871736
"C=C[C@H](C)NC(=O)Nc1ccc(COc2ccccc2)cc1
",3.9616,0.765405635513,2.4193077467874358
"CCOC(=O)N1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)CC1
",2.141,0.7142592075849999,2.5153890441758087
"CCOc1cc(/C=[NH+]/CCN2Cc3ccccc3C2=O)ccc1O
",0.9464,0.788768724325,3.075935814023463
"O=C(NCc1ccc(OCC(F)(F)F)nc1)C(=O)Nc1cc(F)cc(F)c1
",2.5558,0.6073644341009999,2.373043425455485
"CC(C)c1ccc(C(=O)NNC(=O)c2c[nH]c3ccccc23)cc1
",3.3661,0.634797361456,1.9016771478814205
"C[NH+](C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)c2ccccc2)o1)c1ccc(Cl)cc1
",2.3814,0.599464235589,3.401444915517508
"N#CCc1ccc2[nH]ccc2n1
",1.62898,0.689355939037,2.6810866163528932
"Cc1cccc(C(NC(=O)N(C)Cc2cnccn2)c2cccc(C)c2)c1
",4.02444,0.7206077625239999,2.343801286513345
"CCCCNC(=O)CSc1nc(-c2ccccc2)no1
",2.745,0.623986511625,2.0569465646222067
"C[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1F
",2.6476,0.911771746819,2.5195408320588726
"CCC[C@@H](C#N)[C@@H](O)c1cc(C)nc2ccccc12
",3.5165,0.886993260974,3.336183743237954
"COC[C@H](C)Cc1nnc(-c2cccc(C(=O)[O-])c2)o1
",0.9251,0.790296993117,3.2280636465305763
"CC(=O)c1cccc(O[C@@H](C)C(=O)N2CCOC(C)(C)C2)c1
",2.2939,0.8023673214329999,2.720139505029193
"C[C@H]1CCOCCN1CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O
",2.5816,0.77505622761,3.674934301092283
"CCCn1nc(NC(=O)COc2ccc(Cl)cc2)c2cc3cc(C)ccc3nc21
",4.97382,0.467899009887,2.290438600853941
"CCc1nn(C)cc1NC(=O)N[C@@H]1COc2ccccc21
",2.2377,0.911124620883,3.01152438365922
"O=C1c2ccccc2C(=O)c2cc(C3=[N+]([O-])c4ccccc4C3=O)ccc21
",3.2894,0.381927519928,2.5937621256741856
"Cc1ccc([C@H](NC(=O)C[NH+]2CCc3cncnc3C2)C2CC2)cc1
",0.99352,0.867666314097,4.215371050403868
"Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C(=O)[O-])c2)c(C)c1
",0.11086,0.73954994295,3.5156808903625114
"Cc1ccc(S(=O)(=O)Nc2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
",3.49122,0.6208024820220001,1.9501329223332144
"Cc1cccc(C[C@H](C(=O)[O-])[C@@H]2CCCC[C@@H]2O)c1
",1.45472,0.901126252076,3.587568583186167
"COc1ccc(Br)cc1C[NH2+]CC(=O)NC(C)C
",1.0457,0.8353220181550001,3.1282493349401097
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]([NH3+])C(=O)[O-]
",-2.10756,0.7241646154070001,4.416151296213281
"CS(=O)(=O)c1ccc2[nH]/c(=N\C(=O)c3ccccc3)sc2c1
",2.374,0.782781341126,2.4798799328691388
"CC[C@@H]([NH2+][C@H](C)c1ccc2c(c1)OCO2)c1ccccc1
",3.1910000000000003,0.901386806707,3.636180490144893
"CN1CCc2c(sc3nc(SCCO)n(-c4ccccc4)c(=O)c23)C1
",2.5195,0.561705670405,2.430695466945874
"CC(C)(C)OC(=O)NCc1cn2cc(Br)ccc2n1
",3.1215,0.910378751392,2.3872217245896064
"Cc1noc(CNC(=O)Cc2csc(NC(=O)c3ccc(F)cc3)n2)n1
",2.08482,0.6854587726189999,2.2370213813555537
"COC(=O)c1ccccc1NC(=O)NCc1c(-n2cccc2)sc2c1CCCC2
",4.5259,0.5818382269110001,2.530163822620126
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)n2)C1
",1.32852,0.8580153949539999,3.613986301162788
"C#CCN(CC(=O)[O-])C(=O)C(C)(C)[NH2+]CC
",-2.44,0.540713594825,4.58186930086428
"CN(CCS(C)(=O)=O)[C@@H](C[NH3+])c1cccc(C2CC2)c1
",0.8234,0.8232661865080001,3.4796060457979774
"O=C(CCc1ccccc1O)NCCCn1cccn1
",1.7278,0.760727612913,2.073172824569156
"CC(=O)CCc1ccc(OC/C(Cl)=C/Cl)cc1
",3.906,0.759207893344,2.377532702953486
"CCCc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C4CCC4)s3)ccc12
",3.882,0.5863521120530001,2.4275142754318932
"C[C@@H]1c2ccc(O)c(O)c2OC(=O)[C@H]1CC(=O)NCCC1=c2cc(F)ccc2=[NH+]C1
",-0.6633,0.308325612922,4.5061562096027785
"C=C(Cl)COc1ccc([C@@H](C)[NH2+]Cc2ncn(C)n2)cc1
",1.771,0.8541790591789999,3.974329481442793
"O=C(c1ccc([C@H]2CCC[NH2+]2)s1)N1CCN(CCn2ccnc2)CC1
",0.8009,0.872096697913,3.8166025399442343
"CCC/C(=N/NC(=O)c1cccs1)c1ccc(C)s1
",4.052219999999998,0.63134176777,2.5051668922424675
"N#Cc1ccc(Sc2cc(Cl)ccc2Cl)cc1N
",4.59848,0.787327356001,2.41539604137653
"CSc1ncccc1C(=O)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2F)no1
",4.109,0.588773304339,2.927305038658943
"COc1cc(F)cc(CNC(=O)NC[C@@H](O)c2ccccc2F)c1
",2.5062,0.7580729819149999,2.525396494886415
"C[C@@H]1OCC[C@H]1C(=O)N1CCO[C@H]2CCCC[C@@H]21
",1.5814,0.718351605704,3.8345567337707815
"COc1ccc(O[C@@H]2CCCC[C@@H]2[NH3+])cc1
",1.6271,0.8517487501459999,3.295884259475222
"C[C@H](CCc1ccccc1)Oc1cccnc1[N+](=O)[O-]
",3.3899,0.585160847263,2.5464010525456136
"O=C(Nc1ccccc1OC(F)F)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",0.5061,0.7902265160240001,3.9961800925781255
"N#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1NN=C(N)[C@@H]1C#N
",3.54416,0.781845277289,4.0597107756785915
"CCCC(=O)N1CCC[C@H](C(=O)Nc2nc3ccc(C)cc3s2)C1
",3.58192,0.898370140827,2.5426408522849417
"Cc1cccc(Cn2ccn(-c3ccc(Cl)cc3)c(=O)c2=O)c1
",3.00932,0.687101761726,2.058083678299278
"C[C@H]1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc21
",0.9741,0.6856491544609999,2.9992265712189177
"O=C1c2ccccc2N[C@@H](c2ccc(O)c(O)c2)N1c1ccc2c(c1)OCCO2
",3.6401,0.563800770694,2.892689421012013
"CNC(=O)CC1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC1
",1.74848,0.897043093962,2.3437727400068016
"Cc1ccc(F)c(NC(=O)c2ccc(CO)cc2)c1
",2.87872,0.8830762708059999,1.5745186097073915
"C[NH+]1CC[C@H](NC(=O)CCCNC(=O)C2CC2)[C@@H]1c1ccc(Cl)cc1
",1.0907,0.642563353657,3.9868030923010735
"C[C@@H](NC(=O)CSCC(F)(F)F)c1c(F)cccc1Cl
",3.9518,0.800386125237,2.932806965004556
"CC[C@H](C)NC(=O)c1cnn2c3c(cnc12)C[C@H](C)CC3
",2.3824,0.942645179301,3.267677743655483
"Cc1cc(C)cc(N2C(=O)CS[C@H]2c2ccccc2Cl)c1
",4.7354400000000005,0.762096239935,2.6635117500216707
"COCCn1c(C)cc(CN(C)CC(F)F)c1C
",2.44824,0.74868615942,2.6756567721457607
"CCc1nc(CC[NH2+]Cc2cc(=O)c3cc(F)ccc3[nH]2)cs1
",1.9922,0.6818055646060001,3.4023285841626447
"CCOc1ccc(OCC)c(NC(=O)Cc2cccc(Br)c2)c1
",4.4277,0.742365813098,1.8127703055182136
"COc1ccc(C(=O)NNC(=O)c2ccccc2)cc1F
",1.9091,0.8528840758949999,1.60506552395238
"O=C1/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1
",3.867,0.404972753345,3.0702578654244768
"CCC1CCC(Nc2ncc([N+](=O)[O-])c(N)n2)CC1
",2.3477,0.63945703115,2.4853264471529637
"C[C@@](O)(CNC(=O)N[C@H]1CCCC[C@@H]1n1cccn1)c1ccco1
",2.1667,0.784790582365,3.8695680428187016
"COc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2c1
",2.6256,0.688513833432,2.2467905768359824
"CC[C@@H](O)CN1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1
",-0.7284,0.7449058304199999,3.11187278479202
"CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1sc(C)nc1C)n2CCOC
",3.3403400000000003,0.561924291351,2.5745868346034904
"CCOc1ccccc1CN(C)C(=O)N[C@H]1CCc2ccccc21
",3.9142,0.8755631582819999,2.4953519284210834
"C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",4.0487,0.595838434141,2.6958393749693053
"C[NH+](C)CC/N=C/c1c(O)n(-c2ccccc2Cl)c(=O)[nH]c1=O
",-0.5518,0.66513427895,3.5716496630837247
"Cc1c(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)c(=O)oc2ccccc12
",0.99302,0.8063296940479999,4.984377198969987
"CCC(=O)N1CCN(Cc2cnc(-c3ccc(C)cc3)s2)CC1
",3.17272,0.851975903827,2.126848164582226
"COc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccc(F)cc2)cc1
",3.8228,0.648870001969,1.983652752969709
"COc1ccc(N2C(=O)[C@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1
",-0.425,0.444936151514,4.833039216366641
"C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C[C@@H]1CCCO1)c1nc2ccc(F)cc2s1
",4.1759,0.5997288505,3.5277369385026365
"CCO[C@H]1C[C@@H](N(C)C(=O)Cc2c(C)nc(C)[nH]c2=O)C1(CC)CC
",2.37144,0.8204801414470001,4.013789046959551
"COc1cc(C)ccc1NC(=O)NNc1nc2ccccc2s1
",3.76192,0.618741489572,2.0751118009458622
"C=CCN1C(N)=[NH+]C[C@H]1CC(C)(C)C
",-0.3119,0.6295225016489999,4.645261411289252
"Oc1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1
",4.3578,0.729221828894,3.345480783708465
"O=C(C1CCC1)N1CCc2[nH]cnc2C12CC[NH+](Cc1cccc(O)c1)CC2
",1.3743,0.760039382042,4.32296873524014
"CC(C)[C@H]([NH3+])c1noc(C2C(C)(C)C2(C)C)n1
",2.1582,0.8800761269349999,4.133846218055085
"CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)ccc1Cl
",4.3835,0.571759717484,2.3008045476596664
"COCCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
",2.1947,0.740983611118,2.8977140037373883
"COC(=O)C(C)(C)Cn1cccc1[C@@H](C)[NH3+]
",0.9902,0.787844003769,3.905063634179777
"Cc1nnccc1C(=O)O[C@@H](C)c1ccccc1N(C)C
",2.7690200000000003,0.80386100384,2.9729315719881324
"COc1ccc(OC)c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)c1
",4.8202,0.555266144644,2.1377432384861184
"CCC1(CNC(=O)Nc2cc(Cl)ccc2N2CCOCC2)CC1
",3.4883,0.845223252937,2.3348192996010533
"Cc1nc(COc2ccc(C(=O)N[C@@H]3CCCC[C@H]3C)cc2)no1
",3.26552,0.895720138441,2.830468922565069
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Br)cc2)cc1OC
",4.8532,0.457198695051,3.5514995405623
"CCN1CCSc2ccc(C(=O)Nc3cc(Cl)c(OC)cc3OC)cc21
",4.5415,0.773423974076,2.3149099952592347
"Cc1nn(C)c(C)c1CC(=O)[C@@H](C#N)c1ncc(C(F)(F)F)cc1Cl
",3.52312,0.806017983603,3.3450102511519457
"Nc1c(Cl)cnnc1-c1ccccc1
",2.3792,0.77834637668,2.2884128933844448
"CC#CCOC(=O)[C@@H](SCC)C(C)C
",2.3306,0.519456610824,3.6477807460085856
"Nc1nn(COc2cccc(C(F)(F)F)c2)cc1Cl
",3.174,0.931255282812,2.376067582577772
"COc1cc(C)ccc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",2.19902,0.927214454744,2.465565314833309
"Cc1ccc2c(c1)CCN2C(=O)Cn1nc(C)c2ccccc2c1=O
",2.60264,0.722236498809,2.1415223087660245
"c1ccc2nc(NCC[C@@H]3CCCO3)cnc2c1
",2.6108,0.893685314875,2.608456958449736
"Cc1ccccc1CCN1CC2(CCCC2)[NH2+]C[C@@H]1C
",2.11782,0.8974836187880001,4.2876641122964685
"COc1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)c1
",4.9972,0.590503349132,2.3659867745217564
"Cc1ccc([C@@H](C)NC(=O)[C@H]2CCO[C@@H]2C)cc1[N+](=O)[O-]
",2.50542,0.6817197962479999,3.391899964700036
"Cc1csc([C@H](NC(=O)NC[C@H](C)[NH+](C)C2CC2)C2CC2)n1
",1.26742,0.7158403790860001,4.561297191333166
"CC[C@@H](NC(=O)N1CCCC[C@@H]1CN1CCOCC1)c1cccs1
",3.0955,0.8754564156739999,3.1175738819535073
"CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21
",7.8121,0.356124914726,3.2237383310246988
"CC(=O)c1cccc(NC(=O)[C@@H](C)n2c(=O)cc(C)c3cc(C)cc(C)c32)c1
",4.32906,0.660579330875,2.7272462431123863
"COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1OC
",1.5795,0.78189441631,2.616523500299559
"O=C(C[NH2+]C1CCCC1)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",-0.6926,0.6830251446080001,4.438570326217853
"CCC[C@H]1C[C@H]1NC(=O)Cn1nnc(-c2ccccc2)n1
",1.6449,0.8828757877399999,3.0368803640414885
"C[NH+](C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1
",2.5043,0.62306984046,3.689283330530678
"CN(Cc1ccc(F)c(F)c1)C[C@H](O)c1ccccc1Cl
",3.7836,0.880839656055,2.4844488133674414
"Cc1csc([C@@H]2CCCN(C(=O)Nc3cnccc3C)C2)n1
",3.56644,0.8989108214939999,2.826786867666556
"Cc1ccc2cccc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)c2n1
",3.32682,0.796555552439,3.038347388578787
"COc1ccc(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC
",2.3402,0.608058337079,1.9458344732123043
"N#Cc1nc(N2CCO[C@H](c3ccc(Cl)cc3)C2)ccc1Cl
",3.83798,0.811047509799,2.8593956588753464
"CCCC(=O)N1CCC[C@H](C(=O)O[C@H](c2ccccc2)c2ccncc2)C1
",3.7529,0.7093978679199999,2.9202589417457205
"C[C@H](NC(=O)N[C@H](C)[C@@H]1CCCO1)c1cccc(-n2cccn2)c1
",2.8,0.8810813581970001,3.3119673739223803
"CC(C)C[NH2+]C[C@H]1CCO[C@H]1c1cccc(F)c1
",2.1227,0.8564402633589999,4.141511823929547
"Cc1cc(C(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)nn1C
",1.7512,0.8695220677779999,2.797306236900328
"CC(C)Nc1cccc(CNC(=O)c2cc(-c3ccco3)[nH]n2)c1
",3.42,0.6353636457249999,2.3407552120167736
"Cc1ccc2ccc3cc(C(=O)NCc4ccc(F)cc4)[nH]c3c2n1
",4.09362,0.570888661792,2.2008762361766423
"Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N[C@@H]3CCCc4ccccc43)c(C)o2)cc1
",4.40094,0.611784510981,3.220521888110317
"CC(C)(C)c1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1
",3.6009,0.8774437054269999,2.2816298628135487
"COc1cccc(C(=O)NCCC(=O)Nc2ccccc2C)c1
",2.76222,0.85682486756,1.5722988262282716
"Cc1nc2sccn2c(=O)c1NC(=O)Nc1ccc(F)cc1F
",2.9866200000000003,0.7476951912469999,2.395309484512296
"CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1
",4.7866,0.530393397006,2.3036841231828173
"Cc1ccc(Cl)cc1N1C(=O)CSCC1=O
",2.25482,0.724282339585,2.344733790033647
"O=C(c1cc2ccccc2s1)N1CCN(c2cc[nH+]cc2)CC1
",2.6778,0.723767057984,2.980545429082431
"Cc1nn(CC(=O)OCCOc2ccc(C#N)cc2)c(=O)c2ccccc12
",2.1988,0.493625605126,2.1491621256741844
"O=C([O-])CCCNc1ccccc1SC(F)F
",1.9433,0.604487702823,2.777954634213716
"CCCc1ccc(/C=C/CC[NH2+]C)cc1
",2.2356,0.686086210164,3.0425527968003383
"CC(C)C[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](C2CCCC2)CC1
",1.0824,0.7808530141750001,4.447503979570602
"Cc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-]
",3.55522,0.573541002206,2.0750044134341685
"O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@@H]1C1CCCC1
",4.6718,0.814276327189,2.612698605136897
"C[C@H]1CN(Cc2nnc(C3CC3)o2)C(C)(C)CO1
",1.9463,0.826118460073,3.4471228046035804
"CCS[C@@H]1CCC[C@@H](NC(=O)N2CCC(OC[C@@H]3CCCCO3)CC2)C1
",3.8104,0.7333183076809999,3.622677736565535
"Cc1csc([C@H](NC(=O)N(C)CCc2ccccc2)C2CC2)n1
",3.78672,0.849936127619,2.806407577621004
"O=C(Nc1ccc2cn[nH]c2c1)c1csc(Nc2ccccn2)n1
",3.4103,0.5199331263270001,2.346571048843757
"C[C@H](Sc1nc(Cl)nc2nc[n-]c12)C(=O)NCCc1c[nH]c2ccc(F)cc12
",3.0953,0.280485979983,3.850481769428176
"CC[C@@H](C)C[NH+](CC)CC(=O)c1cccc(Cl)c1
",2.4736,0.753553328354,4.044733081663409
"Cc1cccc(NC(=O)C[NH+]2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c1C
",1.7147400000000002,0.791517339018,3.542904620973484
"C=CCNC(=O)C(=O)Nc1c(C)cccc1C(C)C
",2.35912,0.6452419357779999,2.1595113869634304
"Cc1noc(C)c1COc1ccc(CN2CCO[C@H](c3ccsc3)C2)cc1
",4.50544,0.598614431573,2.8704952450261234
"Cn1nc2c(c1NC(=O)c1cc3cc([N+](=O)[O-])ccc3s1)CCC2
",3.284,0.574114944429,2.6251753379266702
"O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1
",3.0892,0.527245922315,2.4326802040250506
"CCOc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(F)cc2)cc1
",3.4677,0.873108317246,2.2009244522749114
"O=S(=O)(Cc1ccccc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1
",4.5209,0.558984776381,2.7383007110846047
"C[C@@H]1CCCC[C@H]1N(C)c1ncc(N)cc1Br
",3.4412,0.890060196019,3.4144092684082072
"C[C@H](Nc1nc2ccc(Cl)cn2n1)c1nncn1C
",1.6843,0.7948808888529999,3.26846739905926
"Cc1noc(C[NH+]2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)n1
",-0.29598,0.867660552351,4.591594545040356
"COc1ccc(NC(=O)CNc2ccc(F)cc2)c(OC)c1
",2.8935,0.854291291383,1.6724392380800577
"Cc1cc([C@@H]2CCCCN2C(=O)CC2CC[NH+](C(C)C)CC2)no1
",2.13002,0.921029765995,4.069537684864128
"Cc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4ccc(F)cc4)CC3)c2c1
",0.81152,0.729056432211,3.9297992625276095
"O[C@]12CC[NH2+]C[C@H]1CN(c1ncccc1Cl)CC2
",0.2595,0.7867446134620001,4.346983317142216
"Cc1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc(-n2cnc(C)c2C)n1
",2.68906,0.680438957298,2.473499443097211
"O=C(C[NH+]1CCC(C(=O)N2CCCC2)CC1)Nc1ccc(I)cc1
",1.147,0.6968395417899999,3.2773150782375104
"C[C@H]1C[C@@H]1C(=O)N1CCN(CC(=O)NC2CCCC2)CC1
",0.8454,0.848903626997,2.7465179001091986
"O=c1c2ccccc2[nH]c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cn3)cc12
",3.6531,0.494452618957,2.287824695868164
"N#C/C(=C\c1cc(Br)cs1)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
",3.73568,0.328426222829,2.7728117866185613
"CCOc1ccc(NC(=O)N2CCC(Cn3cc[nH+]c3CC)CC2)cc1
",3.2074,0.849837146619,3.0195014894636607
"COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(F)c5)c4[nH]3)CC2)c1
",2.7304,0.486498356301,2.6631820343382437
"CCOc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)cc1
",2.6798,0.6434934989609999,2.8128524224516878
"CCN1C=C(C[NH+]2CCC(C(=O)Nc3ccc([C@@H]4C=c5ccccc5=[NH+]4)cc3)CC2)[C@@H](C)N1
",-0.7319,0.495436806924,5.152966628856113
"O=c1c(C(F)(F)F)cccn1Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
",2.8736,0.515403084549,2.4218987202328925
"COc1ccc(NC(C)=O)cc1NC(=O)c1csc(Nc2nc(C)cc(C)n2)n1
",3.51284,0.553866976083,2.301403383059688
"Cc1cccc(NC(=O)CC2CCCCC2)n1
",3.29892,0.853352895722,1.930433300835844
"CNC(=O)NC(=O)CC[NH+](C)[C@H](C)Cc1ccsc1
",0.0395,0.709863451973,4.269470680828665
"CCc1ccccc1NC(=O)CNC(=O)N[C@@H](C)[C@@H]1CCCO1
",2.0542,0.754073394359,2.85894482388745
"CCOc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)c(C(N)=O)c1
",3.6965,0.688963553717,2.11064341877759
"CN(Cc1ccon1)C(=O)[C@@H]1[C@@H]2C(=O)N(CC(C)(C)C)C[C@]23C=C[C@H]1O3
",1.4611,0.76861416628,5.3782550729216565
"COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C2CCCCC2)cc1
",4.7668,0.6824431872169999,2.5745400732461
"C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCSc4ccc(Cl)cc43)c2)C[C@@H](C)O1
",4.1048,0.6856151194660001,3.3869973785976137
"NS(=O)(=O)c1ccc(NC(=O)C2=C([O-])Nc3ccccc3O2)cc1
",0.3064,0.7490255426569999,2.694945547962464
"Cc1ccccc1-c1noc([C@@H](C)NC(=O)c2ccco2)n1
",3.12902,0.78916375234,2.6008154390951272
"COc1ccc(Oc2ccccc2C#N)cc1
",3.3591800000000003,0.788707299256,1.6094822804276845
"C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCC(O)CC1)c1ccc(F)cn1
",0.5849,0.731215028554,4.678108153249847
"CC(C)([C@@H](N)[C@H]1CCc2cccnc21)[NH+]1CCCCCC1
",1.6762,0.8957507194050001,4.581523050044009
"CS[C@@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2N2CCOC2=O)C1
",3.6375,0.627060813505,3.539843002832628
"N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCCN1CCOCC1
",3.17618,0.757368383245,2.550397489463661
"COc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+]2CCCC2)cc1
",0.5084,0.660785413322,3.800740521268868
"COc1ccc([C@H]2NN(Cc3ccccc3)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)c(OC)c1
",3.4516,0.667025331062,3.5192138269129503
"CCCOc1cccc(CN[C@H](C)C(=O)N2CCOCC2)c1
",1.8123,0.840392565719,2.457903351183038
"C[NH2+][C@@H](C)CC[C@H]1CSc2ccccc21
",2.2378,0.828341892721,4.288082405303055
"Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)n1-c1cccc(Cl)c1
",5.14314,0.306699303268,2.3012909002080697
"CC(C)CC(=O)Nc1cc(Cl)ccc1C#N
",3.19628,0.863343579938,1.950257598783036
"CN(CC1CC[NH+](C)CC1)C(=O)c1c(F)ccc(N)c1F
",0.5437,0.8162257508580001,3.764365887638648
"CC[C@@H](C)NC(=O)N[C@@H](C)CCc1ccc(O)cc1
",2.8110000000000004,0.734773667556,2.6483683139647614
"Cc1cc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)no1
",2.50832,0.802939218484,2.234319874079045
"CC[C@@H](CC[NH3+])CCc1nnc2cc(C)nc(C)n12
",1.33194,0.862928497861,3.795459706751569
"CC[NH2+][C@]1(C(=O)[O-])CC[C@H](SC2COC2)C1
",-1.2571,0.693040072794,5.508946086778353
"CCCCc1nc(C)c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)s1
",3.68702,0.722872618424,2.366722074577193
"CN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(Br)cc1F
",4.6142,0.7357280223810001,2.1821133993474597
"O=C(CSc1ccccc1Cl)NC[C@@H]1CCCN(c2ncccn2)C1
",3.2549,0.771278603945,2.6751909772751383
"CCCCOc1ccc(C[NH2+][C@@H]2CCC[C@@H](C)C2)cc1
",3.5076,0.740569131643,3.685964057894525
"FC(F)(F)c1ccccc1CCBr
",3.6428,0.6870531039,2.076491618140693
"CCN(Cc1cccc(NCc2ccc(F)cc2C)c1)C(C)=O
",4.11462,0.8369346160430001,2.035902272973834
"Cc1ccc(C)n1N[C@H](C)CS(C)(=O)=O
",1.08154,0.85306907451,3.406662225226235
"Cc1c(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cccc1[N+](=O)[O-]
",2.93052,0.45660888081,2.7207595212399687
"C[C@H](/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)NCc1ccco1
",3.4158,0.8019766523190001,3.1138534142347414
"O=C(CNC(=O)NCc1ccccc1)Nc1cccc(F)c1
",2.2636,0.7942554168770001,1.6365783022417018
"Cc1ccc(-n2cc(C[NH+]3CCNC(=O)CC3)c(-c3cccc(C)c3)n2)cc1
",2.06094,0.736746636206,3.6942063420777482
"OC[C@H]1CCCO[C@H]1c1cccc(C(F)(F)F)c1
",3.1654,0.8721660084980001,3.0204387017576018
"[NH3+]C[C@@H]1CCC[C@@H]1CN1CC[NH+]2CCC[C@@H]2C1
",-0.9925,0.684346541327,5.841652741690428
"CN1CCO[C@@H](c2noc(CC[NH2+]C3CC3)n2)C1
",-0.659,0.7868859645280001,4.3601572543077225
"NC(=O)c1cnc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)c(Cl)c1
",0.9831,0.8025935651,3.41878196604333
"C[C@H]1CC[C@@H]([C@@H](C)[C@@H](C)[NH3+])C[C@@H]1C
",2.3252,0.682884827923,4.628255960947267
"O=C(c1cnc(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2F)CC1
",4.9121,0.434738184359,2.114476889965923
"COc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-]
",4.07714,0.437276712855,2.093122899524703
"Cc1cc(C)nc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1
",4.56094,0.559699819128,1.967947855329145
"CCOCCN(C)S(=O)(=O)c1cc(OC)ccc1Br
",2.1147,0.708425182711,2.1816272240675034
"CC(C)N(C)S(=O)(=O)N[C@H](C)c1ccc2c(c1)OCCCO2
",2.0835,0.902281851681,2.8847102742599606
"O=C(Nc1ccc(Oc2cccnc2)nc1)N(CC1CC1)C1CCCCC1
",4.8455,0.759157231304,2.40365780214961
"Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1Cl
",3.37802,0.909904856403,2.4733266762450743
"C#CCN(Cc1ccc(SC(=O)N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1
",2.0826,0.592374337477,3.297567343440845
"COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)n(C)n2)c1
",1.5057,0.7125530897210001,2.4232221328308694
"CC(C)(O)C#Cc1ccc(CN2CCc3nncn3CC2)cc1
",1.4588,0.8619288853679999,2.6594425701766315
"CC[C@@H](Oc1ccccc1)C(=O)N1C[C@H](C)O[C@H](C)C1
",2.4798,0.8477002511689999,3.0075705636037817
"COc1cc(N)ccc1S[C@@H]1CCOC2(CCSCC2)C1
",3.8143,0.829814485071,4.107037404137217
"COc1ccccc1[C@H]1C[C@H]1C(=O)NNC(=O)CSC
",1.3091,0.812634097059,2.9354328623659143
"C[C@@H](O)CCNC(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1
",2.2953,0.741501712112,2.6851553438931934
"CC1CC[NH+](CCCNC(=O)NCc2ccc(Cl)nc2)CC1
",1.2391,0.5507083579159999,3.523365115428516
"C[C@H](C(=O)NCc1ccccc1)N1CCN(C2=[NH+]CC(C)(C)S2)CC1
",0.2709,0.827644185126,3.4756388141382555
"O=C(CNc1cccc(F)c1)Nc1ccc(SC(F)F)cc1
",4.191,0.7513885187100001,1.9986925879559865
"c1ccc(SCCSc2ncnc3ccccc23)cc1
",4.5142,0.375768097852,2.0569257953914377
"C[NH+](C)CCCNC(=O)c1cc(-c2ccccc2)nc2onc(-c3ccc(F)cc3)c12
",2.9603,0.447703347958,2.9087273855384392
"SCC1(CN2CCO[C@@H]3CCC[C@@H]32)CCCCC1
",3.12,0.7801049481899999,3.67998534907255
"O=C(Cc1ccon1)Nc1cccc(C(=O)c2ccccc2)c1
",3.0868,0.726189889965,2.0274929302643048
"CN(C[C@H](O)C(F)(F)F)c1ncccc1[N+](=O)[O-]
",1.3492,0.663397656187,3.14846645108476
"Cc1cc(C(=O)[O-])ccc1N[C@H](C)c1cc(F)cc(F)c1
",2.80982,0.935601990615,2.9521555982341194
"CC(C)c1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1
",3.2839,0.797230239492,1.9807506433098148
"c1cnc(N2CCC[C@H](C[NH2+]Cc3cnc4ccsc4c3)C2)nc1
",2.0663,0.775788171638,3.7327858749093776
"CC[C@@H](C)NC(=O)[C@@H]1CC(c2cccc(OC)c2)=NO1
",2.1029,0.899216462899,2.9271523678604208
"O=C(CCSc1nncn1-c1ccccc1)Nc1ccccc1
",3.3882,0.6923257321590001,1.918777555779263
"CCn1/c(=N/C(=O)[C@H](C)OCC(F)(F)F)[nH]c2cc(Cl)ccc21
",3.0374,0.911645270043,3.5792051267716034
"COc1cccc(Cn2c(=O)n(-c3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c1
",4.00942,0.421690114457,2.32853215659712
"Cc1cc(NC(=O)N(C)C[C@@H](O)C(F)(F)F)n(C)n1
",1.11542,0.882514309843,3.239019518368523
"CCCCOC(=O)[C@H](C)NC(=O)c1cc2c([nH]c1=O)CCCC2
",1.7153,0.621645954018,2.8380428438931933
"CCCn1cncc1[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1
",2.1276,0.910555679778,4.166235707402235
"C[C@@]1(C[NH2+]CCc2ccsc2)CCCO1
",1.4231,0.7628744299510001,4.382100525387609
"C[C@@H](CCCO)[NH2+][C@@H]1CCC[C@@H]1C
",0.8994,0.6673954217360001,4.809753584155237
"CCC[NH+](C)C[C@H]1CC[NH+](CC(C)(C)C)C1
",-0.138,0.668698914991,6.30628270305467
"CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NC[C@H](O)c2ccc(Cl)cc2)C1
",2.7743,0.8553905086589999,2.869024330946853
"O[C@H](COCc1ccccc1)CSc1ccc2ccccc2n1
",3.9046,0.64690673992,2.4982867352959057
"CN(C)C(=O)c1cccc(C(=O)N2CCOC[C@@H]2C2CC2)c1
",1.6394,0.8599039347990001,2.6973928846004416
"C[C@@H]1CN([C@@H](C[NH3+])c2ccccc2)C[C@@H]1C
",1.5574,0.829011786393,3.836776155648588
"COc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(C)cc3s2)cc1OC
",2.41322,0.661905321414,2.874963165964438
"COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2Cc2ccccc2)ccc1O
",2.88302,0.612821414521,3.10166141643157
"CC(C)c1ocnc1C[NH+]1CCC[C@H](O)C1
",0.3376,0.7972626489550001,5.226670212652478
"C[C@H]1Sc2ccc(C(=O)OCCc3cccnc3)cc2NC1=O
",2.9138,0.866671816152,2.7859938928442425
"COC[C@@H](C)Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1
",0.4051,0.593556642251,3.1339886892189646
"C/C(=C1/SC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccc(O)cc1
",5.042,0.712366919458,2.475533714815773
"CC(C)c1cc(C(=O)NCCC(=O)NCc2ccncc2)n(C)n1
",1.3748,0.8114869141050001,2.29694715531034
"C[C@@H]1CC([NH+](C)Cc2ncnn2C)C[C@H](C)C1
",0.6545,0.852909228394,5.011067929906466
"COc1ccc(Cl)cc1C(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)(=O)C2
",3.83184,0.638083929301,2.5897396490495908
"CCC[NH2+][C@H](CSC(C)(C)C)[C@@H]1CCc2cccnc21
",2.9851,0.864780458132,4.452476818409871
"O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
",4.2845,0.599494324193,1.9437684307467773
"COc1ccc([C@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1
",3.28022,0.617143944851,2.972560070690516
"Cc1c(C(=O)Nc2ccc(Br)cn2)c(=O)oc2ccccc12
",3.51122,0.694868863463,2.204410702099908
"C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1Cc1n[nH]c(=O)[nH]1
",-0.1661,0.6901165701540001,5.332598047812876
"Cc1sc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)nc1-c1ccc(F)cc1
",4.22052,0.6261342391929999,2.8142606995796986
"CN(Cc1nc(-c2ccccn2)no1)C[C@H](O)c1ccccc1
",2.297,0.753988666091,2.6519505362008844
"CO[C@H]1CCC[NH+](Cc2ccc(Oc3cnccn3)cc2)C1
",1.4626,0.917178429494,4.153055745378478
"Cc1ccc(-c2csc(NC(=O)c3ccc4nncn4c3)n2)c(C)c1
",3.72194,0.59437517967,2.414187774638181
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
",2.1449,0.8109534133480001,3.891267382027815
"Cc1ccc([C@H](C)NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)o1
",1.07792,0.868169418653,2.942259241958816
"CNc1cc(CN2C[C@@H](C)CC2=O)ccc1[N+](=O)[O-]
",2.0049,0.668994046801,2.8259200617811544
"Cn1cc([C@H]2CC(=O)NC(=O)[C@H]2Cc2ccccc2)cn1
",1.4091,0.875265234102,3.222843819274779
"N#Cc1ccc(NC(=O)C(=O)NCC2CCC2)cc1
",1.41308,0.8115030486929999,1.9406292047727032
"C[NH2+]C[C@H](O)COc1cccc2ccccc12
",0.7727,0.812966664174,3.1694738913784395
"Clc1snnc1C[NH+]1CCN(c2ccccc2)CC1
",1.0966,0.93261157373,3.660623394073968
"N#Cc1cccnc1NCc1ccnc(OCC(F)F)c1
",2.60428,0.882606372139,2.5704159281244774
"O=C1COCCN1C/C=C/CCl
",0.6402,0.49068052908,3.0576723306386064
"CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(Cl)cc2)o1
",1.6665,0.642449770744,2.7497300086132745
"Cn1cc(CN2CCSC(C)(C)C2)c(-c2ccncc2)n1
",2.8095,0.8672684231799999,2.8405266973552483
"COc1cccc([C@H]2CCCN2C(=O)Nc2cc(Cl)ccc2N(C)C)c1
",4.7836,0.801119636935,2.573743730035284
"CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H]1CCCN1C(=O)c1cccc(C)c1
",3.73462,0.643399888951,2.807527085671282
"CCc1nn(C)cc1CNC(=O)Nc1cc(C)ccc1-n1cc(C)cn1
",3.1067400000000003,0.731190256918,2.5977812281359465
"CCN(CC)c1ccc(-c2nnc(SCc3cn4ccccc4n3)o2)cc1
",4.5228,0.4207410660580001,2.4968476755673294
"CCc1ccc2nc(NC3=NCN(C[C@H]4CCCO4)CN3)nc(C)c2c1
",2.26772,0.879139326672,3.303090657549012
"COc1ccc(C)c2sc(NC(=O)CCSc3ccccc3)nc12
",4.73422,0.618448491625,2.1224776200435294
"Cc1ccc(-c2ccnc(Cl)n2)c(Cl)n1
",3.15382,0.559399300792,2.411727624298422
"CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1
",1.6087,0.609606214349,2.104357248804675
"CCc1nn(C)cc1C(=O)N[C@@H]1CCCC[C@H]1O
",1.0158,0.854166669202,3.20840024021914
"O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1cccnc1N1CCCC1
",2.2651,0.760040346089,2.8323140343854405
"O=C([O-])c1ccc(CSc2ccc(Cl)cn2)nc1
",1.7858,0.8041382361470001,2.73604076535843
"CNC(=O)[C@@H]1CCC[NH+](Cc2ccc(Cl)c(F)c2)C1
",1.02,0.866110266578,4.305040927563063
"CO[C@H](C)C(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21
",1.0822,0.760234852068,2.9367957433014773
"CCC[C@@H]1CC[C@H](C#N)[C@H]([NH+](C)CC)C1
",1.62958,0.755113043372,5.029570760830149
"CC(=O)Nc1ccc(N2C[C@H](C(=O)N3CCOCC3)CC2=O)cc1
",0.8567,0.904698295243,2.474576825135621
"Cc1cccc(CN2CCC[C@@](O)(C[NH2+]CC[NH+]3CCCCC3)C2=O)c1
",-0.51928,0.595462482215,4.5454704065368645
"CCN(CC)C(=O)c1cccc(N/C=C(/C#N)C(=O)OC)c1
",2.16098,0.496075448749,2.348674895648294
"O=C(NCc1ccnc(OCc2ccccc2)c1)N[C@@H]1CCC[C@@H]1CO
",2.6208,0.7106663343790001,2.9408649919499936
"Cc1cccc(C(C)C)c1NC(=O)NCCc1cccc(F)c1
",4.62172,0.7935788945290001,1.90814770566614
"C[C@@H](C#N)CNC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
",2.47998,0.791646038167,2.3964481315813746
"Cc1cc(F)cc(C(=O)NCC(C)(C)C)c1
",2.9100200000000003,0.813314377982,2.0072122116120674
"COCCn1cc(NC(=O)C(=O)N(C)Cc2ccc(Cl)s2)cn1
",1.8415,0.806509327404,2.591978955666141
"COc1cc(/C=C/C(=O)NC2CCCC2)ccc1OC(F)F
",3.3686,0.803823419616,2.128486880759958
"[NH3+][C@]1(Cc2cc(F)cc(Br)c2)CCOc2ccccc21
",3.0506,0.8882438257240001,3.4605411335172738
"COc1ccc([C@H](O)[C@@H](C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1
",1.17614,0.738161975131,3.163417996105225
"Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c1C
",4.99554,0.261353214192,2.406959993195157
"CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1
",3.22812,0.408389876722,3.347298678173943
"CC(C)c1ccc(C(=O)N(C)CCS(C)(=O)=O)cc1
",1.9266,0.834256198881,2.0216123281399017
"O=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCOCC3)ncn2)CC1
",2.2944,0.759450857621,2.355318755457331
"CC(C)C(=O)Nc1ccc(-c2cc[nH]n2)cc1
",2.6712,0.84631907235,2.3066656203020948
"COc1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc(Cl)c1OC
",4.5315,0.567185243544,2.081511201545263
"CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
",3.9905,0.7692604299920001,1.9532036498233245
"CCc1n[nH]c(=S)n1[C@@H]1CCC[C@H](C)C1
",3.25429,0.77107712245,3.3606076033608128
"Cc1ccc(OCCNS(=O)(=O)C2CCCCC2)cc1
",2.6259200000000003,0.818645802253,2.023455876363098
"CN1CCO[C@H](C[NH2+]Cc2cncn2C2CC2)C1
",-0.388,0.803965540974,4.198540686260385
"CN1C(=O)[C@@]2(c3ccccc31)[C@H]1C[C@@H](C(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N
",3.68304,0.679399623574,4.7867777515253085
"CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)NCCc1ncc(CC)s1
",2.622,0.750384479543,3.4771852434512827
"Cc1ncsc1CCOC(=O)Cn1cnc2c(C)cccc2c1=O
",2.2557400000000003,0.665907406774,2.4625481886054037
"Cc1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)c(C)s1
",4.86954,0.674537114316,1.7587756132080619
"O=C(Cc1ccccc1)N/N=C/c1ccc(Cl)cc1Cl
",3.6862,0.660527610795,1.8263789532861736
"CCOc1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)ccc1O
",4.2348,0.5715996981600001,2.13609975973393
"CC(C)c1nnsc1CN1C[C@@H](C(=O)[O-])[C@H](c2cccc(F)c2)C1
",1.7661,0.8296350900130001,3.792695987907255
"CC(C)=C[C@H]1[C@@H](C(=O)N2CCC[C@@H](n3cc[nH+]c3C)C2)C1(C)C
",3.01252,0.781761704653,4.555684376351013
"O=C1N=C([O-])C[C@H]1N(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CC1
",-0.7465,0.739571081516,3.6086613493495214
"COC(=O)c1sc(NC(=O)c2c[nH]c(=O)cc2C)nc1C1CC1
",2.05612,0.837825084808,2.6358980147320743
"C[NH+](Cc1ccc(Br)cc1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",1.4295,0.904216748837,4.397303014357318
"O=C1NCC[NH+](Cc2cccs2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1
",0.3703,0.780901394309,3.9223223401281615
"Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1
",3.78002,0.354911631521,3.9280242761127915
"Cc1ccc([C@](C)(O)CNc2cnn(C)c(=O)c2Cl)o1
",1.65472,0.904311255191,3.4367701483620774
"C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)cn2)C1=O
",1.847,0.836643710676,2.7390509150930744
"Cc1ccc(S(=O)(=O)n2c(C)cc3c2C(=O)[C@H](C)[C@H]3C)cc1
",3.2778400000000003,0.8395208200579999,3.428508719001988
"C=CCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2sccc2c1=O
",3.6291,0.432173889571,3.530374092840839
"COC[C@@H](C)Nc1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1N
",0.4107,0.6803832353020001,3.8947676373060967
"COC(=O)N1CCC(CNC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
",2.25094,0.861433463995,2.6957112072979967
"CN(C)S(=O)(=O)Nc1cccc(OCC(F)(F)F)c1
",1.846,0.908186554785,2.2204984819860574
"Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(F)ccc1OC(C)C
",4.08182,0.635954838895,1.9687826264752248
"N#Cc1ccccc1OCC(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.61818,0.906179745311,3.1462553760097687
"Cc1ccc(-c2csc(N)c2C#N)s1
",3.2389,0.788959404295,2.7906924200116645
"CCn1cc(NCc2ccccn2)cn1
",1.9101,0.828086414799,2.1233107411815397
"Cc1cc(C)cc(C[S@](=O)CCC#N)c1
",2.46582,0.78281436127,3.2137442572654886
"CN(C)/C(N)=N/c1ncccn1
",-0.0156,0.482597149933,3.0712688341351098
"CCOC(=O)c1ccc(CN2C[C@@H](C)O[C@H](c3ccccc3)C2)o1
",3.4183,0.770830968875,2.9502060463108886
"CCc1nnsc1C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
",2.2809,0.625402698364,2.421717625737209
"CCOc1ccc2[n-]c([C@H](O)C[NH3+])nc2n1
",-0.7390000000000001,0.741694205514,4.9785961616523045
"CCN(CC)S(=O)(=O)NCc1ccc(N2CCCC2)[nH+]c1
",0.7771,0.8220407849320001,3.450027975060592
"O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(CCO)CC1
",0.8268,0.890968076229,2.098683453340602
"CCC[C@@H](C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccccc1
",1.7521,0.8279414301770001,3.994846893952765
"CC(C)c1nccn1Cc1cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)n[nH]1
",3.2063,0.664135719956,3.3123922723867567
"Cc1cccc2nc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cn12
",4.27122,0.492650367612,2.4874042481087137
"Cc1ccc(OCC(=O)OCc2nncn2C2CC2)cc1
",2.04362,0.7641733448270001,2.25505362043217
"COC[C@H](NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1)c1ccco1
",2.5007200000000003,0.831335461785,2.8011911196646224
"C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)Nc2ccc(F)c(C#N)c2)CC1
",1.85778,0.8827863831649999,2.6863087898424016
"CC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(C)=O)cc2)cc1
",4.8915,0.346738416985,2.1044120285911028
"CCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1)c1ccccc1
",4.78852,0.560455462787,1.984267516901088
"C[C@@H](NC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccncc1
",4.7725,0.52617732641,2.480224748434108
"CCCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1
",3.6651,0.798271674162,1.6328134670768666
"CNC(=O)c1cccc(NC(=O)NC[C@H](O)c2ccco2)c1C
",1.80272,0.6795754345810001,2.6235507765855
"COc1ccc(/C=C2\CCc3oc(C(=O)[O-])c(C)c3C2=O)cc1O
",1.87822,0.869523242025,3.04451252426974
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c(C)c1
",3.64054,0.62059586541,2.214875207098899
"CC[C@H]1C(=O)NCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
",0.8743,0.668035077178,2.6583183093886635
"C[C@@H](CCl)CS(=O)(=O)NCCS(C)(=O)=O
",-0.1747,0.676327158819,3.306627687698983
"C[C@@H]1NC(=O)c2ccccc2N(CC(=O)Nc2nc3ccccc3s2)C1=O
",2.3999,0.730143367836,2.6933700916984393
"C[C@@H](CNc1ccc(-c2nc(C3CC3)no2)c[nH+]1)Oc1cccnc1
",2.7025,0.709345106592,3.880836288128667
"Nc1ccc(=O)n(CCCN2CCN3C(=O)NC[C@@H]3C2)c1
",-0.47,0.815880807296,3.1292651528899897
"COc1ccccc1O[C@@H](C)CNC(=O)c1ccccc1C(F)(F)F
",3.9113,0.828098935748,2.421175711778273
"COc1cccc([C@H](CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)[NH+](C)C)c1
",2.0544,0.724055649752,3.5207323451610337
"Cc1cc([C@@H]([NH3+])c2ccc3c(c2)CC(=O)N3)sc1Br
",2.64492,0.865995861836,3.8701035383916267
"C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)C1
",2.9509,0.585154094765,3.1065091728966667
"CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",1.4841,0.9285754403,1.8645214287316192
"CC[S@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1c(C)nn(-c2ccc(F)cc2)c1C
",2.77144,0.835488779571,4.276171774611123
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-]
",3.0493,0.195117543969,2.8051309731651664
"COCCCOC1CN(C(=O)NCc2ccccc2Br)C1
",2.396,0.763082327195,2.227231886403485
"CC(C)(C)c1ccc([S@](=O)Cc2cc(Cl)ccc2N)cc1
",4.5275,0.807069897523,2.804543452485131
"Cc1cc([C@@H](N)c2c(F)cc(F)cc2F)sc1Br
",4.28442,0.834506006815,3.30311657383435
"C[C@H](Oc1ccc(Cl)cc1)C(=O)NC(C)(C)C#N
",2.52568,0.909444555578,2.600842535372813
"O=C1CC[C@@H](C(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3cccs3)CC2)N1
",0.8009999999999999,0.893614419751,3.432657674925725
"C[C@@H](NC(=O)c1nccnc1C(N)=O)c1ccc(C(C)(C)C)cc1
",2.364,0.901564848102,2.6888262891105597
"O=S(=O)(Oc1ccc2nonc2c1)c1ccc(Cl)cc1Cl
",3.2973,0.665903313409,2.3852047677594186
"Nc1cc(N)nc(SCC#Cc2ccccc2)n1
",1.7848,0.489839330627,2.5609944200747545
"C[C@H](C(=O)[O-])[NH+]1CCN(C(=O)N[C@H]2CCOC2)CC1
",-3.1762,0.585491322136,4.850218866605153
"Cc1nc2ccccc2c2c(NC(=O)c3ccco3)c3ccccc3n12
",4.79442,0.479792400394,2.2901483153745925
"O=C(Nc1ccc(F)cc1F)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
",4.6297,0.590252508225,2.060748974054057
"CCCS(=O)(=O)CC(=O)N(C)[C@H](C)Cc1ccsc1
",1.9623,0.777811049953,3.1343465845796223
"Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccncc1)CC(O)=N2
",2.44544,0.588158080235,3.6019225238816395
"C[S@](=O)c1ccc(NC(=O)C(=O)NCC[C@H]2CCCO2)cc1F
",1.1869,0.797098528295,3.2455403564318277
"Cc1ccc(NCc2ccccc2Br)c(C)n1
",4.07304,0.8875476473180001,2.0059473510713257
"CCOC(=O)[C@@H](F)OC[C@@H]1CCCO1
",1.0407,0.638996862159,3.414192855540665
"O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2cccs2)cc1
",4.7804,0.564486490529,1.7933544125405856
"O=C(c1cn(C[C@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nn1)N1CCCC1
",1.7541,0.739508914718,2.857925545730666
"CC(C)(C)NC(=O)C[NH+]1CCC(C[NH2+]C2CCCCC2)CC1
",0.0921,0.6801372421709999,4.6303774514795615
"CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1)N2
",5.6485,0.6790718628919999,3.3635402954849303
"Cn1nc(C(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)c2c1CC[NH2+]C2
",-0.0957,0.8251665392890001,3.6627707142291728
"COc1ccc(C[NH+]=[N+]=[N-])cc1[N+](=O)[O-]
",0.4943,0.26160196484000003,3.449110979967143
"C[C@@H](c1ccccc1)[NH+]1CC[C@@H](N[C@H](C)CCCO)C1
",1.1554,0.7081682156319999,4.516198149573294
"CCOc1c(Cl)cc(C[NH+]2CCC(N3CCCCC3=O)CC2)cc1OC
",2.3071,0.823157861794,3.4234926911268615
"C[C@@H](Oc1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2
",3.0029,0.931820376402,2.3655281585785084
"CO[C@H](CNCc1cc2ccccc2[nH]c1=O)c1ccccc1
",3.0054,0.7281154815399999,2.549848584421321
"C[C@@H]1C[C@H]1c1ccc(C[NH+](C)CC(N)=O)o1
",-0.097,0.754696409815,4.751114903412453
"COc1ccc(O)c(CN[C@H]2C[C@@H](C)[NH+](C)C[C@H]2C)c1
",0.802,0.7763456402869999,4.440767130066486
"CC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)c1
",3.462,0.604949585349,2.3528610001974077
"COc1ccc(CCN2C[C@H](C(=O)Nc3ccccc3C)CC2=O)cc1OC
",3.04192,0.7902437716490001,2.411740411102956
"CCC[C@H](C)NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1
",1.7307,0.8730914674160001,2.8259932410472133
"O=C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCN1
",1.1423,0.8231849770440001,2.1820530347650937
"NC(=O)[C@@H](CC(=O)N1CCCC1)[NH2+]C1CCCC1
",-0.6412,0.7132704299779999,3.847008089671455
"CCCC(=O)N1CCC(c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)CC1
",3.3602199999999995,0.794357989269,2.2806917507895172
"CN(CCc1ccccc1)Cc1cccc(C#N)c1
",3.23278,0.801479801982,1.7697535589091318
"COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1F
",3.0615,0.930182996251,2.029151040146683
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1ccccc1C(F)(F)F
",3.2615,0.612463696314,2.074061785627192
"CCn1c(C[NH+]2CCOCC2)nnc1SCC(=O)Nc1ccccc1Cl
",1.0973,0.694471066525,3.288266412540584
"Cc1cc(OCC(=O)NCCNC(=O)c2cccs2)ccc1Cl
",2.63492,0.750150131295,1.9850143291868496
"Cn1ccc2ccc(C(=O)Nc3nnc([C@H]4CCCO4)s3)cc21
",3.1336,0.791086481155,2.938979238841528
"COc1ccccc1OCC(=O)Nc1ccc(Sc2nc3ccccc3[nH]2)cc1
",4.7402,0.443890860844,2.039003202064212
"Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1
",2.8447,0.788865057799,2.4047738855771144
"COc1cccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",-0.0293,0.835630664778,3.1480908593904084
"CCCCc1nnc(NC(=O)N2CCC[C@H]2c2ccc(OCC)cc2)s1
",4.6484,0.732033756382,2.67364579115225
"O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc([N+](=O)[O-])ccc1Br
",3.5851,0.615563460676,2.426123667204603
"CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)CC1
",1.82082,0.625889741598,2.639352432686032
"Nc1c(Oc2ccc(Br)cc2)ncnc1N1CCN(c2ccc(F)cc2)CC1
",4.0793,0.630218581811,2.2047545532096735
"O=C(CCn1cncn1)N[C@@H]1CCCC[C@@H]1Cc1ccccc1
",2.5859,0.8894005948200001,2.9284339084680266
"Cc1nc2ccccc2n1CCNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
",3.05392,0.643848033107,2.9174473251560613
"CCCc1nnc(S)n1-c1ccc(C)c(Cl)c1
",3.47032,0.844802242102,2.3666561072088044
"CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(S(N)(=O)=O)cc1
",2.9130000000000003,0.8873355747030001,1.9234070186314012
"CC[C@@H](C)NC(=O)c1nccnc1NC(=O)c1ccc(C)cc1
",2.56562,0.8865082322200001,2.456373613123961
"COc1cc(CNC(=O)N2CCC[C@H](NC(C)=O)C2)c2ccccc2n1
",2.0535,0.8822441156299999,2.7178182152686734
"CC(C)Oc1ccc([C@H](C)[NH2+][C@H](CO)c2ccc(Cl)cc2)cc1
",3.4852,0.795891846117,3.5891780968164424
"C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC[C@](C)(O)c2ccc(F)cc2)o1
",3.5792,0.768872037503,3.472054033533753
"O=C1CCCC[C@@H]1[C@H]1CCCCN1C(=O)CC(F)(F)F
",3.0792,0.77429226354,3.183129001227055
"COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1
",0.9889,0.7578636194939999,3.5115028639437758
"CCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC
",1.6339,0.590960412143,2.0927344819860565
"CC(C)CN(CC[NH+](C)C)C(=O)N[C@H]1CCS(=O)(=O)C1
",-1.0144,0.693749194357,4.025203191419649
"CC(C)(O)CNC(=O)c1cc(Cl)cc(Cl)c1
",2.4941,0.8778143734200001,2.075786936886793
"Cc1cc(NC(=O)C[NH+](CC(C)C)C2CC2)no1
",0.6248199999999999,0.7946418306640001,4.203913787335134
"CCC(=O)N1CCC[C@H](C(=O)NC(C)(C)c2ccc3c(c2)OCO3)C1
",2.4152,0.909137073136,2.857627493909188
"COc1ccc(OC)c([C@H](O)c2cscc2Br)c1
",3.6095,0.907645806146,2.9640803430651204
"Cc1noc(C)c1CCCNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
",2.02494,0.6351828932370001,2.6948517911522507
"CCc1ccccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1
",2.383,0.72233501514,1.9111570806661435
"CCN(C(=O)c1ccc2c(c1)SCC(=O)N2)c1ccccc1
",3.3975,0.9260394816299998,2.2733431374065365
"Cc1cc(O)c/c(=[NH+]\c2ccccc2Cl)s1
",1.72852,0.8026831889139999,3.6186377061175614
"C[NH2+][C@](CSc1cccc(F)c1)(C(=O)[O-])c1ccccc1
",0.7564,0.8151022290790001,3.6806666392002896
"Cc1n[nH]c(C)c1CC[NH+]1CCC[C@]2(CCC(=O)N(Cc3ccccn3)C2)C1
",1.45174,0.8309331665090001,4.8303844896383055
"Cc1ccc(OCC(C)(C)C[NH2+]C(C)(C)C)cc1
",2.76192,0.849344810264,3.0170336952226844
"C[C@H](NC(=O)N(C)Cc1ccccc1O)c1ccc(OC(F)(F)F)cc1
",4.1934,0.799013463918,2.597901141098077
"O=C1C[C@H](c2ccsc2)[C@@H](c2cccc(F)c2)C(=O)N1
",2.8011,0.8586780104649999,3.2219209335053014
"COC[C@@H](O)CC[NH2+][C@H](C)c1cc(F)c(F)c(F)c1
",1.1257,0.7438696377189999,4.176824979471199
"O=C(c1ccccc1)N1CCC(C(=O)N2CCc3[nH]c(=O)ccc3C2)CC1
",1.812,0.8882651609119999,2.2741910505954177
"COCCn1nc([C@@H]2CCCN(C(=O)c3cn(C)nn3)C2)n(C2CC2)c1=O
",0.1744,0.7319232560050001,3.303911016563049
"COc1cc(CCC(=O)Nc2ccnn2C(C)C)cc(OC)c1
",3.0525,0.8423559811720001,2.183056599896912
"O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1cccc2cc[nH]c12
",4.1541,0.491668765292,2.329449231068791
"CC(C)[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCCO2
",3.16898,0.7321420480099999,3.740563329060055
"COc1cccc(N2CCN(/C([S-])=[NH+]/CCc3ccccc3)CC2)c1
",1.0434,0.499933225324,2.876079897925853
"COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1
",2.2679400000000003,0.609969663442,2.4754166571725804
"CCCn1c(C[NH2+][C@H]2CCC[C@H](C(F)(F)F)C2)nc2ccccc21
",3.6308,0.86308561608,3.948066306000048
"C[C@H](C/C(O)=N/c1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)N=C(O)CO2
",3.7857,0.558657231832,3.7602882379596436
"CS(=O)(=O)c1ccccc1NC1CCN(c2ccc(C#N)cc2)CC1
",3.04268,0.902136983765,2.1379652123413244
"C[NH+]1CCC[C@@H](C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)C1
",1.4132,0.874914750889,3.7966117600463374
"O=C(NNS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1ccoc1
",2.9506,0.805676313899,2.2788488575017247
"Cc1nc(C)c(C(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)o1
",4.16934,0.692261006207,2.931135006991312
"CCN[C@H]1CCC[NH+]([C@@H]2CCCC2(C)C)C1
",1.2219,0.74713973905,5.086760771033203
"O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)C1(c2ccc(F)cc2)CC1
",3.1025,0.595395449352,2.274225326880444
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)NCCSCC(C)(C)O
",3.1713,0.735195827766,3.1278451137544785
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC[NH+](Cc1cccc(O)c1)C2
",1.9489,0.874621766169,5.0416504649928156
"C[C@H](NC(=O)NC[C@H](C)c1ccsc1)c1ccc2c(c1)NC(=O)CO2
",3.2429,0.7544208830310001,3.266754555279273
"CN(C(=O)[C@@H]1COCCO1)C1CCN(c2ccc(F)cc2)CC1
",1.6683,0.8558459618179999,2.8419680187183665
"CCn1cc(C[NH2+]C2CCN(S(=O)(=O)C(F)(F)F)CC2)cn1
",0.2804,0.855961409121,3.7447479725713717
"C[C@H]1[C@@H]([NH3+])CC[C@H]1Cc1nc(C(C)(C)C)cs1
",2.6397,0.861663547667,4.442156335719408
"Cc1ccccc1[C@@H](C)NC(=O)N1CCC(OCc2ccccc2F)CC1
",4.58592,0.7996611124699999,2.5672352265635734
"CC[NH2+][C@H]1COC[C@H]1c1nc2ccc(C)cc2s1
",1.67042,0.922152533944,4.158039234301978
"CN(Cc1c[nH]nc1-c1ccc(F)cc1)C(=O)c1ccccc1[C@@H]1CC[NH2+]C1
",2.5387,0.7142605755179999,3.813471299342705
"Cc1ccc([C@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCCC(C)C)=NC(=O)[C@@H]32)o1
",4.25082,0.6904913421100001,4.697433953545582
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1ccc2c(c1)OCCCO2
",3.33544,0.884324584524,2.867031802511187
"COc1ccc(S(=O)(=O)N(Cc2ccco2)C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)cc1
",0.12482,0.579959088267,3.7187034528434335
"Cc1cnn(-c2ccc(C(=O)Nc3c(F)cc(F)cc3F)cc2)c1
",3.85032,0.76722510079,2.134289979650178
"O=C(NNC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1)c1cc(Br)c[nH]1
",1.8705,0.697344152748,3.07379356721707
"COCCN(Cc1ccc(F)cc1Cl)C(=O)Nc1cnccc1C
",3.86302,0.8318192435930001,2.24801236770988
"CCCCC1=NN(C(=O)[C@H](O)c2ccccc2)[C@@](O)(C(F)(F)F)C1
",2.7494,0.8579805822759999,3.4225005767971246
"O=C1NC(=O)[C@@H](CCC(=O)N2CCC[C@H]3CCCC[C@H]32)N1
",1.1558,0.776023444313,3.3677859161170414
"C[C@@H](CCc1ccccc1)NC(=O)COc1ccc2ccccc2c1
",4.3561,0.6683236918819999,2.1704379741139133
"CCNC(=O)c1ccc(CNC(=O)Cc2cccc(Cl)c2)cc1
",2.9486,0.8472815404809999,1.6933589445714663
"Cc1ccc(OCc2ccncc2Cl)c(CCl)n1
",3.75622,0.777900542695,2.381419045901417
"C[C@@H]1COCCN1CC(=O)N(Cc1ccccc1)C(C)(C)C
",2.5344,0.8553248954070001,2.734850135546216
"CCCN(C)C(=O)Nc1cccc(CS(C)(=O)=O)c1
",2.1049,0.903746125129,2.0632697580041555
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NCc2cnc(-c3ccccn3)s2)C1
",2.244,0.845728739428,4.549659012718367
"Cc1ccc2cccc(Oc3ncnc(-n4ccnc4)c3[N+](=O)[O-])c2n1
",3.21942,0.404903406693,2.6420534894636614
"CC(C)CN(CC(C)C)c1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-]
",4.1974,0.51655997181,2.646089654145713
"CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
",1.6101,0.5122986598789999,2.0829593626477383
"CC[NH+](CC(=O)N1CCN(Cc2ccco2)CC1)Cc1cccc(F)c1
",1.1679,0.8160168739939999,3.4923356373060965
"C[C@H](NC(=O)N(C)C)c1ccc(/C=C/C(=O)[O-])cc1
",0.7819,0.8274841757860001,3.0254805212312066
"CSCC(=O)NNC(=O)NC[C@H](c1ccc(Cl)cc1)[NH+](C)C
",0.219,0.570931912594,3.695084120413808
"O=C(Cc1ccc2c(c1)CCC2)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
",2.9542,0.680429361019,3.623854933406596
"C[NH2+]CCSc1cccc(C)c1N
",0.8625200000000001,0.433664749234,3.600393596162672
"Oc1ccc(C[C@H](O)Cc2ccc(Cl)c(Cl)c2)cc1
",3.8451,0.871354234065,2.3099293729344432
"Cn1ccc(C[NH+](C)Cc2cccc(OC(F)(F)F)c2)c1
",2.1386,0.899064530035,3.8792220229165153
"C[C@H]1CCC[C@H](C)C1[NH2+]C1CCC(O)CC1
",1.6780000000000002,0.744321286901,4.518793289575557
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1
",3.9732,0.693262508442,2.594020983893575
"C[C@@H](c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C)N1C(=O)COc2ccccc21
",3.6859,0.552165497542,2.9944693619343425
"COc1ccc(CN2C[C@@H](C(=O)Oc3ccc4cn[nH]c4c3)CC2=O)cc1
",2.5256,0.553895372779,2.72595625169229
"Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
",4.60572,0.470388647351,2.0369457679796934
"CCOc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
",2.9152,0.653395424044,1.855589003743065
"Cc1cc(C)c(NCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1
",3.88526,0.7678116035729999,2.326822946050756
"CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1
",2.90232,0.318609399565,3.279887630947103
"CCn1c2ccccc2c2nnc(N/N=C/c3cccc([N+](=O)[O-])c3[O-])nc21
",2.4272,0.320935395143,2.9705656215857403
"Cc1nc(NCCN2CCCS2(=O)=O)c2cc[nH]c2n1
",0.71372,0.881758236927,2.9945279411404258
"CSc1cccc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)c1
",2.0307,0.662746277523,3.0168370656893817
"COC(=O)C[C@@H]1CN(C/C=C/c2ccc(C#N)cc2)CCO1
",1.83538,0.7816516132369999,2.8698967577764445
"CSc1ccc(CNC(=O)C(=O)Nc2nnc(CC(C)C)s2)cc1
",2.7134,0.605265119198,2.3153852724171142
"C[C@@H](C[C@H]1CCC[NH2+]1)N[C@@H](C)c1nc2ccccc2[nH]1
",1.7179,0.782726300319,4.385370213092226
"COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(C)c2)c(OC)c1
",5.26302,0.419703267854,2.084993525996952
"COc1ccc(-c2nc(COC(=O)c3cc(C#N)cn3C)no2)cc1
",2.31238,0.6585086306050001,2.5008124496110953
"CC(C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c1
",3.5503,0.7042661548389999,2.31536099121611
"Cc1csc([C@@H](NC(=O)N[C@H](C)c2ccc3ccccc3c2)C2CC2)n1
",5.116219999999998,0.6334285778509999,3.0630075677241493
"O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(OC(F)F)c1
",4.8541,0.60648252372,1.9724834043954635
"Cc1nc2ccc3nc(NC(=O)CN4C(=O)CCC4=O)sc3c2s1
",2.30192,0.7248756959289999,2.5777889125873035
"Cc1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)n1
",4.08582,0.887399855017,3.207446633196572
"C=CC[NH2+]Cc1cccc(OC(C)C)c1
",1.7232,0.560717951959,3.363288063858862
"COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1NC(=O)c1ccc[nH]1
",1.6974,0.7308363854100001,2.660988322461824
"COC(=O)C[C@@H](C)NC(=O)Nc1ccc2c(c1)COC2
",1.7899,0.829071145775,2.7467663937833238
"COc1ccc(CCN2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C2=O)cc1OC
",2.9777,0.603144062064,3.010837187527613
"COc1cccc(Nc2ccccc2C(=O)N2C[C@H](CO)OC[C@@H]2C)c1
",2.6606,0.858603926303,2.9764990438156254
"CN1CCN(C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])c2ccccc21
",1.6602,0.8057324137809999,3.5602584346593935
"Cc1cc(NC(=O)C2CCN(C(=O)C3(C#N)CCCC3)CC2)no1
",2.2441,0.918171410352,2.580071491772824
"Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[NH+]3Cc3cn[nH]c3C(C)(C)C)cc2n1
",2.99712,0.694509226257,4.715156466517682
"C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(OCC)cc32)SC1=S
",2.7948,0.512864862804,2.6340864075892174
"N#C/C(=C/c1cc(Cl)ccc1Cl)c1nc2ccccc2c(=O)[nH]1
",4.29408,0.67727551758,2.4494611930921764
"COCCC(=O)Nc1cccc(Cl)c1NC(C)C
",3.1353,0.823762782255,2.1566025531504707
"C=CCn1c(C)nn(C[NH+]2CCC[C@H](c3nc4ccccc4o3)C2)c1=S
",2.46971,0.553356305748,4.438189380613961
"CC(=O)Nc1on[n+](Cc2ccc(C)cc2)c1[C@H](C)O
",1.33052,0.834839896496,3.4475094956814267
"COCc1ccccc1CNC(=O)C[NH+]1CCC[C@H]([C@H](C)O)C1
",0.1249,0.686284679295,4.2881750272385855
"O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2nnnc2SCc2ccc(F)cc2)cc1
",4.1172,0.414010867217,2.235422330092806
"O=C(NCCN1CCCc2ccccc21)C1CCN(c2nnc(N3CCCCC3=O)s2)CC1
",2.8404,0.6972443743960001,2.6062009185146935
"C[C@H](NC(=O)NNc1ccc(F)cc1)c1ccc(-n2ccnc2)cc1
",3.3987,0.611647143331,2.6587043070960004
"CS(=O)(=O)CCNC(=O)Cn1c(=O)[nH]c2ccccc21
",-0.5096,0.806645044218,2.182876075111718
"Clc1ccc(OC2CC[NH+](CCn3cncn3)CC2)cc1
",1.0578,0.91031741563,3.5510766229135586
"NC(=O)[C@H]1CC(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)=NN1c1ccccc1
",2.5912,0.696186986579,3.2831245858471783
"CCCN[C@@]1(C(N)=O)CCC[C@@H]([NH+]2CCCN(C)CC2)C1
",-0.6269,0.660119637633,4.905780661879753
"CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3cccc(C)c3)cc2C[C@@H]1C
",2.55172,0.8115127683230001,2.70461473051264
"Cc1nccn1-c1ccc([C@H](C)NC(=O)C(=O)NC2CC2)cc1
",1.63652,0.849860797893,2.6767373150470384
"Cc1cc(OC(=O)c2ccc(Cl)cc2)cc2c1C(=O)/C(=C/c1ccccn1)O2
",4.878819999999998,0.34581879960600004,2.4603261985088167
"O=C1CN(C(=O)c2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CCN1
",1.9811,0.843366327908,2.1339751521214225
"CCS[C@H]1CCCCN(C(=O)C(=O)Nc2c(C)ccn(C)c2=O)C1
",1.76642,0.8488680311069999,3.297143567217068
"CCC[C@H](C)NS(=O)(=O)c1ccc(N)cc1Br
",2.4982,0.817668764496,2.6563973450676084
"O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@@H]2C=C[C@H]1C2
",1.0322,0.7415905208429999,4.5017641548500285
"O=C(NNc1ccc(F)cc1Br)N[C@H]1CCN(CC(F)(F)F)C1
",2.8509,0.535494499482,3.000902184552533
"Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nnnn2C2CCCCC2)c(C)c1
",3.62404,0.7216675369490001,2.777489193965664
"CCc1cc(=O)[nH]c2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc12
",2.844,0.5599464903729999,2.3583724136341058
"COc1ccc(O)c(C(=O)NNC(=O)c2ccc(C)o2)c1
",1.37702,0.7492026612129999,2.046472532899013
"O=C(N[C@@H]1CC[NH2+]C1)c1cccs1
",-0.1864,0.700296952762,4.076138367486888
"CC(C)CC(=O)Nc1ccnn1C1CCN(c2ccnc(N)n2)CC1
",2.0814,0.8652910355,2.575534876480001
"CCN(C[C@H](C)C#N)C(=O)Nc1ccc(OC)c(C)c1
",3.0171,0.8882664165909999,2.625570148362078
"C[C@@H]1CCC[NH+](CCCCNC(=O)N2CCc3cc(F)ccc3C2)C1
",1.9884,0.788875924847,4.104626819634636
"Cc1n[nH]c(Sc2c(Cl)cc(C(N)=O)cc2[N+](=O)[O-])n1
",1.92482,0.659064134939,3.137582462058104
"O=C(CCn1cc(C(F)(F)F)ccc1=O)NCCc1c[nH]c2ccccc12
",3.0974,0.684609096671,2.276834666291462
"CC[NH2+][C@@H](c1cccs1)[C@H]1CCOC2(CCC2)C1
",2.7218,0.886370778914,4.850383133623705
"CCn1c(C)cc(C[NH2+][C@H](C)Cc2ccco2)c1C
",2.41244,0.851290658746,3.853545628377113
"O=C(NC[C@@H](O)c1cccs1)Nc1ccc(F)cc1
",2.7423,0.801924458366,2.3897238093156705
"O=C(CCN1CCOC[C@@H]1C1CC1)NCc1ccccc1Cl
",2.4571,0.8740182835600001,2.695096757776445
"CCOc1ccc(-c2nc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)no2)cc1
",4.15814,0.6357022960600001,2.6434023390484285
"CC[NH2+][C@H]1CCCC[C@@H]1C[C@@H]1COc2ccccc21
",2.6948,0.880859428957,4.33630481063796
"CC[C@H](c1ccc(F)cc1)N1CC[NH+](CCCO)CC1
",0.8597,0.821970862029,3.969022914893792
"Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1
",4.46232,0.6396752390339999,1.795144025290469
"O=C(Nc1cccc2ccccc12)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",4.7234,0.679446509504,2.5838538848283856
"C[C@@H]1CN(C(=O)Cn2cc(C3CC3)nn2)c2cc(F)ccc2C(=O)N1
",1.4597,0.924059320345,3.3188903510520444
"C[NH+](C)C1(CN2C(=O)c3ccccc3S2(=O)=O)CCCCC1
",0.6785,0.905562837263,3.551064340793314
"COCc1nccc([C@H]2CCCN(Cc3nnc(C)o3)C2)n1
",1.69402,0.838118305577,3.1310076781061165
"CC(=O)NC1CC[NH+](Cc2cnc(C3CC3)s2)CC1
",0.7039,0.8677586824060001,3.989233558909132
"CS[C@H]1CCC[C@@H]1NC(=O)N1CCC2(CC1)OC[C@H](C)O2
",2.2075,0.851252787227,4.4014243716517845
"Cc1ccc(CC(=O)c2cscc2Br)cc1C
",4.55284,0.726649927472,2.392044650580328
"CCOC(=O)CC[C@@H](C)NC(=O)N1CC[C@@H]2OCCC[C@@H]2C1
",1.9287,0.792315405629,3.3635843377351518
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(-n2ccnc2)cc1
",3.6321,0.572897917708,2.5311319617358663
"Cc1ocnc1CNC(=O)N1C[C@H](C)O[C@@H](c2ccc(F)cc2)C1
",2.79372,0.931973204415,3.4286502426516314
"CCCC[C@@H](C)[NH2+][C@@H]1CCN(C(=O)NCC)C1
",0.9323,0.725732522123,4.177953949259272
"CCn1c(S[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)nc2ccccc2c1=O
",3.8379,0.605768085441,3.2901638139955853
"CCN(CC)S(=O)(=O)[C@H]1S[C@H]2CN(C(=O)c3cc4ccccc4[nH]3)CCC2=C1C(=O)OC
",2.5965,0.640566370002,3.881626262759721
"Cc1ccc2nc(Cl)c(CN(Cc3ccc(F)cc3)C(=O)C3CC3)cc2c1
",5.27452,0.542653317982,2.209983249287413
"CCOc1ccc2c(c1)s/c(=N\C(=O)C1CC1)n2C
",2.4758,0.863409619058,2.359185373132645
"Cc1ccc(F)cc1S(=O)(=O)NC[C@@H](C)C[NH+]1CCCC1
",0.72722,0.826879861267,4.015530245728185
"CC[C@@H]1COCCN1C(=O)Nc1cccc(C)c1Cl
",3.29112,0.8887456503810001,2.728853901236329
"COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
",4.4035,0.552998187832,2.752712817943264
"CCn1cc(C(=O)Nc2ccc(O)cc2C)c(=O)c2ccc(C)nc21
",2.99114,0.712390764209,2.2334084268120917
"COc1ccccc1/C=C/C[NH+]1CC[C@@H]2OCCC[C@@H]2C1
",1.7922,0.919210162147,4.424085990558726
"CC[C@H]([NH2+][C@@H](C)c1c(C)noc1C)C(=O)[O-]
",-0.55566,0.759236786919,4.856977904960171
"COCCNC(=O)c1cccc(N2CC[NH2+][C@@H](c3ccccc3)C2)n1
",0.5825,0.768722540766,3.4703414514584887
"Cc1nc(CN2c3ccc([N+](=O)[O-])cc3C[C@@H]2C)cs1
",3.31092,0.630887105865,2.860131778398708
"CC(C)Oc1ccc(C(=O)Nc2cccc(-c3cc[nH]n3)c2)cc1
",4.1162,0.71458825912,2.2263137404448674
"COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1
",1.1458,0.805991060003,2.2272854760080616
"COc1cc(CNC(=O)Cc2c(Cl)cccc2Cl)cc(OC)c1OC
",3.8781,0.7619531409520001,1.9542258181164411
"COc1ccc([C@H](C)[C@H](C)[NH2+]C[C@H](O)C2CCCC2)cc1
",2.3017,0.811167682192,3.897787702296963
"Cc1noc(C)c1CCC(=O)Nc1cc(F)cc(F)c1
",3.14094,0.922990502381,2.1000811100767507
"NC(=O)N[C@@H](CC(=O)NNC(=O)c1ccc2c(c1)OCO2)c1ccccc1Cl
",1.6294,0.567007923386,2.7185413848127915
"CCCSCC(=O)NNC(=O)c1ccc(Cl)nc1
",1.6392,0.494740706422,2.234861579838069
"Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2)c(C)c1
",5.30036,0.491099669438,2.193108240882987
"Cc1cc2oc(C(=O)N(C)Cc3ccccc3)c(C)c2cc1C
",4.63026,0.675290751025,2.0281570806661406
"CCC[NH2+][C@@H](C)c1ccnc(Sc2ncccc2Cl)c1
",3.3156,0.874140289061,3.955419676027395
"CCOCC1CCN(C(=O)N[C@H]2CCCn3nc(CC)nc32)CC1
",2.1335,0.897898069424,3.2309017611970035
"Cc1c(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cnn1C
",3.91302,0.537903288222,2.8746186594691423
"CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1
",4.4847,0.669450972961,3.2124957873923923
"Cc1nc(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1
",2.85162,0.832876146566,2.1970857710229854
"COc1ccc(NC(=O)NC2C(C)(C)C([NH3+])C2(C)C)cc1
",1.8618,0.800062977815,2.882307631421181
"CC(C)NC(=O)C[NH+](C)Cc1c(O)ccc2ccccc12
",1.0847,0.781009287429,3.5167153916167804
"COc1ccc(C2(C(=O)N3CCO[C@H](c4ccccc4)C3)CCOCC2)cc1
",3.3435,0.7999781669660001,2.8066653998221707
"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CCc1ccsc1
",0.7485,0.763746354322,5.3937369345293185
"O=C(NCc1ccco1)[C@H]1CCCN1C(=O)C[NH+]1CCc2sccc2C1
",0.5895,0.820288169617,4.132206287496553
"Nc1ccc(/C=C\c2ccccc2)cc1
",3.4392,0.5641560760540001,1.6141750768458751
"CCOC(=O)[C@]1(NC)CC[C@@H](Oc2cc(C)ccc2C)C1
",2.75604,0.842847249216,3.2502841906275632
"COc1cc2ccccc2cc1C(=O)Nc1cc(C(=O)[O-])ccc1C
",2.77262,0.79101806999,2.191787719693126
"CCC[C@H]1CN(C(=O)CCc2ccccc2OC(F)(F)F)CCO1
",3.5453,0.7727453066429999,2.752254359409952
"C[C@H]1Sc2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2NC1=O
",2.8422,0.662946599299,3.403780904562528
"N#Cc1ccc(COC(=O)c2cccc(Oc3cnccn3)c2)cc1
",3.49758,0.650326928218,2.1242261571460848
"C[C@H]1CN(c2ccnc(C(C)(C)C)n2)C[C@@H](C)O1
",2.3877,0.766084845123,3.224967304583348
"O=C(Cc1ccc(F)cc1)NNC(=O)Nc1cccc(Cl)c1
",2.8745,0.7548598350460001,1.8034729849783204
"CCOCc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)oc2ccccc12
",4.4382199999999985,0.499070633656,2.201902619073776
"C[C@H](O)C[C@@H]1CCCN1C(=O)c1coc2ccccc12
",2.8083,0.929179690462,3.0959015003069217
"[NH3+][C@@H]1[C@H]2CCCO[C@@H]2[C@@H]1NC(=O)Cc1ccc(F)cc1F
",0.4114,0.866798843942,4.0290560645062925
"COC[C@H](C)NC(=O)[C@H](C)Sc1nncn1C
",0.4468,0.765873640895,3.113428787372129
"Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1
",2.57972,0.301895615512,2.5691943828906516
"O=C(Nc1c(F)cccc1F)N1CCN(C(=O)c2cccc(F)c2)CC1
",3.0938,0.880455764009,1.9729668972613403
"COC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c(O)n[nH]c2C[C@]1(C)O
",1.4826,0.7357679024539999,3.719772288438924
"Cc1ccc(CC(=O)N2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)cc1
",2.49572,0.645596529958,2.070158957789438
"N#Cc1ccccc1N1CCCN(C(=O)NCC(=O)N2CCCCC2)CC1
",1.79248,0.8872301038429999,2.2082176778143534
"CN(C[C@@H](O)C1CC1)C(=O)CCCn1ccnn1
",0.2876,0.7745197717710001,3.2479043430651204
"Cc1cccc(NC(=O)OC2CCC([NH3+])CC2)c1
",2.09662,0.845990657763,2.766002756308657
"COc1ccc(CCCCc2nc(-c3ccc(C#N)cn3)no2)cc1
",3.5772800000000005,0.598949924453,2.20752689476463
"C[C@H](CCc1ccc2c(c1)OCO2)[NH2+][C@H]1CCCN(c2cccnn2)C1
",1.7588,0.8617540014480001,3.9334315464481286
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@H](C)c1cccc(Cl)c1
",4.46502,0.717575139815,2.7145295579321207
"C=CCO[C@H](C)C(=O)N(C)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.2834,0.777795483997,4.453263784635036
"CCCN1CCO[C@H]([C@@H](Cc2cccc(Br)c2)[NH2+]C)C1
",1.6642,0.859144866575,3.859847249294776
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)C2(c3ccc(F)cc3)CCC2)C1
",3.6852,0.7476520487780001,3.034725843156584
"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1cc(=O)oc3cc4c(cc13)CCC4)CC2
",1.5331,0.8515013213570001,5.033081749671457
"Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)c(=O)[nH]1
",1.56036,0.929973971283,2.4648593851350267
"NC(=O)NC(=O)C[NH+]1CCC[C@@H]1C[C@H](O)c1ccccc1
",-0.6477,0.605420264218,4.429341548450808
"CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1
",3.3564,0.858689257359,2.5042815593292787
"CC(C)OCCS(=O)(=O)[N-]c1ccccc1[C@@H](C)Cl
",3.7464,0.699994600323,3.957429842498176
"CCOc1ccc(NC(=O)[C@@H](C)O)c([N+](=O)[O-])c1
",1.3128,0.6158035693630001,2.431570419988196
"Nc1ccc2c(N3CCN(c4ccc(F)cn4)CC3)ncnc2n1
",1.4677,0.771053017858,2.430925551242765
"Cc1ccc2c(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)coc2c1
",3.26832,0.706630636807,2.0286135358025192
"CCN(CC(C)(C)O)C(=O)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
",2.2992,0.81283332242,3.3042468948933665
"COc1cc(-c2nc3c(s2)CN(C(=S)NC2CC2)CC3)cc(OC)c1OC
",3.2309,0.7546307290180001,2.59534721689875
"C[C@@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N1c2ccccc2C[C@H]1C
",3.479,0.614875219394,2.9682331741496863
"CNc1cc(C(=O)NC2C(C)(C)C2(C)C)ccc1[N+](=O)[O-]
",2.8009,0.6554728571149999,2.514392338380887
"N#Cc1ccc(C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1
",2.06588,0.87586748244,2.133372390022796
"CCCNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2ccccc2C(C)=O)CC1
",1.0373,0.64453108416,3.5844460219214813
"CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCCn1c(=O)oc2ccccc21
",2.2143,0.600673430845,2.4185850217491787
"COC(=O)c1cc(C)sc1NC(=S)Nc1cc(C)ccc1O
",3.66604,0.439164508108,2.2661079725713726
"Cc1noc(Cn2cnc3ccsc3c2=O)n1
",1.19772,0.689188331442,2.5348433479316093
"C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(C#N)c2)c1
",3.5441800000000003,0.873836261321,2.717846552076109
"CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(C(=O)c2ccccc2)cc1
",4.0456,0.460534352492,2.066372755480751
"CC(C)c1cccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c1
",2.2461,0.913297302412,2.797196294231121
"O=C(CCc1cccnc1)NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",0.3487,0.696655607158,4.087090676224002
"C[C@H]1CN2CCCC[C@@H]2CN1C(=O)[C@H]([NH3+])CC(=O)[O-]
",-2.1779,0.669163763217,4.418820469978621
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",-0.293,0.684725472051,4.62640874780586
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",2.2865,0.7885140118520001,2.8074991328207552
"CCOc1ncccc1C(=O)NNC(=O)CSc1nc2ccccc2s1
",2.6433,0.496371496984,2.2486473356175067
"CNc1ccc(Cn2nnc3ccccc32)cc1
",2.5213,0.7609499175159999,1.8443321168482305
"CC(C)C[C@@H]1COCCN1C(=O)CSc1ccc(C#N)cc1
",2.92388,0.776533273557,2.8796085621011525
"COC(C)(C)CNC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1
",3.7402,0.842783217755,2.8369086562228265
"CCCN(CC(F)F)C(=O)N[C@@H]1C[C@H]1C
",2.0815,0.758747625417,3.3826749744512608
"Cc1c(Cl)cccc1NC(=O)C[NH+](CCO)Cc1ccsc1
",1.72582,0.724816773669,3.8184112916296886
"Cn1ncc2c1N=C(O)CS[C@@H]2c1ccc2ncccc2c1
",3.3925,0.733320420554,3.599808158875346
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",4.23802,0.595960074572,1.9558120948298447
"C[C@H](NC(=O)N(C)C[C@H](O)CN1CCOCC1)[C@H](C)c1ccccc1
",1.5131,0.7907002518080001,3.32314704834503
"Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)c3ccc(C)c(C)c3)cc2c1
",4.69536,0.518925131769,2.326757833643168
"O=C1CSC(=O)N1CCc1ccccc1
",1.9245,0.7868381018639999,1.9396937628110715
"O=C(NCCSc1ccccc1)NCCC(=O)N1CCCC1
",2.0904,0.5995038874949999,1.9876459533406037
"O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccccc1Cl
",2.5627,0.848680709052,2.313818543868951
"Cc1ccc(NC(=O)c2ccc3c(c2)nnn3Cc2ccccc2)cc1C
",4.34874,0.566509634339,1.9030786245599136
"Cc1c(C(=O)NCC2(C)CCCC2)cnn1-c1ccc([O-])nn1
",1.3544200000000002,0.928807823797,3.0939677019679173
"Cc1cc(C)n(C(=O)CSc2nnc(NC(=O)c3ccccc3)s2)n1
",3.0362400000000003,0.539980186394,2.28807897182128
"Cc1ccc(C)c(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
",3.81714,0.798927411577,2.6228840623431786
"O=C(N/N=C/[C@@H]1C=NN=C1c1ccccc1)c1ccc2ccccc2c1
",3.6603,0.556237104678,3.0768738191242786
"Cc1cnn(CC(=O)N2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1
",3.0592200000000003,0.855913616914,4.258804219045759
"C[C@@H](CCNC(=O)N1CCC[C@H]1CN1CCOCC1)c1ccccc1
",2.6864,0.85846945439,2.931010275904393
"N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1
",3.95158,0.8170500813959999,2.0225728583285
"CC(C)[C@@H](c1ccccc1)N(C)C(=O)NCC(C)(C)C[C@@H](C)O
",3.8222,0.777353421938,3.313173994515056
"CC[C@@H](NC(=O)N[C@H]1CC[C@H](SC)C1)c1nc(C(F)(F)F)cs1
",4.1963,0.7878355720100001,3.8667832774499127
"CC(C)COCCNC(=O)Nc1ccc(Cl)cc1Cl
",3.7875,0.762078908544,1.9577246831694881
"CC(=O)Nc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1
",3.535,0.581363509352,1.8701511985088164
"Cc1cc([N+](=O)[O-])cnc1Nc1cccc(C[S@](C)=O)c1
",2.92032,0.671942428804,2.9462944367096178
"CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2cnc(OCC(F)(F)F)c(Cl)c2)C1
",3.3005,0.751351814969,2.9056666884565168
"CCNc1cncc(N[C@@H](C)c2cccc(F)c2)n1
",3.2206,0.852927516066,2.731700732392593
"Cc1cc2nc(C)c(=O)n(CCC(=O)N3CCC(Cc4ccccc4)CC3)c2cc1C
",4.19316,0.600753168588,2.3019565008051948
"CC(C)C[NH2+]C[C@@H](Cc1cnn(C)c1)c1ccccc1Cl
",2.6192,0.8356247116619999,3.7175138360712148
"Cc1cc([C@@H](N)c2ncc(Cl)cc2Cl)ccc1F
",3.88402,0.8793470342090001,2.833102170380661
"COc1ccccc1[C@H](C)NC(=O)c1cccnc1SC
",3.3031,0.846004236275,2.3950911502824277
"[NH3+]C[C@@H]1CC[C@H](C(=O)NCc2cc3c(s2)CCC3)O1
",0.6425,0.8659665977359999,3.946989981527967
"COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)n2)cc1C
",4.37052,0.5454448874719999,2.814529152144134
"CC(C)C[NH+](C1CCCC1)[C@H]1CC[C@@](CO)([NH2+]C2CC2)C1
",0.4793,0.641225885061,5.811344938281318
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccccc1OCC(=O)N1CCCC1
",1.3961,0.779964845123,4.155905169763916
"CN1C(=O)c2ccc(C(=O)OCc3nc4ccccc4o3)cc2C1=O
",2.4106,0.538920568932,2.1981920812470648
"COc1ccc([C@@](C)([NH3+])[C@H]2CCOC3(CCCC3)C2)cc1
",2.8917,0.922597301731,4.1870761209633685
"Cc1cc(C(=O)NCC[C@@H](O)c2ccoc2)no1
",1.42952,0.8461269780439999,3.006657863427112
"O=C(Cc1cccc2ccccc12)NCc1nnnn1-c1ccc(F)c(F)c1
",2.9526,0.5732993604259999,2.1868810489361667
"Cc1cc(C)n2c(CN(CC(F)F)C3CC3)cnc2n1
",2.57564,0.8417810928049999,3.0592771939928367
"O=C(Cc1ccncc1)NNC(=O)N[C@@H]1CCCC[C@H]1Cc1ccccc1
",2.756,0.707827086812,2.9387709708072136
"CC(C)(CN[C@H]1CC[C@H]([NH3+])C1)S(C)(=O)=O
",-0.4378,0.7201607813349999,4.533354264392088
"O=S1(=O)CCN(C[C@H](CS)c2ccccc2)CC1
",1.4304,0.8592417710150001,3.017854243517609
"[NH3+]C[C@@H]1CCC[C@H]1Nc1cc[nH+]cc1Cl
",0.9766,0.806280445984,5.223184015320945
"CCCC[C@@H](C(=O)[O-])[C@H](O)c1ccc(OC)c(O)c1
",0.9905,0.779509016205,3.3742584636340953
"CCn1ncc(-c2cc(C(F)F)nc(NC)n2)c1C
",2.64772,0.921584926438,2.7729835589091323
"CC[C@@H]1CCC[C@@](C[C@@H]2CSc3ccccc32)(C(=O)[O-])C1
",3.6025,0.831461419939,4.112291300732425
"CC(C)(C)c1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2)cc1
",2.9916,0.90467503212,2.163695816929877
"CCn1cncc1-c1c(-c2ccccc2)ncn1CC1(O)CCCCC1
",4.1287,0.7239491344169999,2.772936372054753
"CCc1nnsc1[C@]1(O)C[C@@H]1C
",1.3279,0.762207780128,4.143132048711985
"CCc1cccc(NC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1
",3.1653,0.933241424031,2.4116856841298784
"O=C(Cc1ccc([N+](=O)[O-])cc1)NCC#CCOc1cccc2ccccc12
",3.4891,0.397759582819,2.2655682284233456
"CCc1nc(C(=O)N2C[C@H](C)OC[C@@H]2C)nn1-c1ccccc1Cl
",2.7325,0.85101877941,3.2915251497901483
"COc1ccc(C[C@@H]2[C@H](O)c3ccccc3S(=O)(=O)N2C)c(OC)c1OC
",1.9912,0.840646591576,3.388033354027824
"C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N1CCn2nc(C(=O)[O-])cc2C1
",-0.215,0.76873405132,3.3582795458300048
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
",2.25814,0.706331274672,2.4523080734912064
"CCC1CCC([NH2+][C@H](C(N)=O)c2ccccc2)CC1
",1.7452,0.8394471783349999,3.6581879118797738
"CS(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(Br)cc1
",1.9527,0.740082673048,1.96900508233049
"O=C(Nc1ccc([C@@H]2SCC(=O)N2c2ccccc2F)cc1)C1CC1
",3.9528,0.871443320597,2.5689263547666403
"CC[C@@H](C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1
",3.6131,0.466566062226,2.742787695964198
"Cn1c(-c2ccccc2)cnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
",3.1375,0.645866389623,3.0279646560179696
"Cc1cccc(C)c1NC(=O)CCCS(=O)(=O)[C@H](C)C(=O)N1CCCCC1
",2.83794,0.7653106845029999,2.7164415067698537
"N#CCOc1ccc(CC(=O)N2CC=C(c3ccccc3Cl)CC2)cc1
",4.10078,0.769992357923,2.296447951002122
"COc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2I)cc1
",3.4823,0.4122671419,2.0642228498969106
"C[C@@H]1CCC[C@H](N(C)C(=O)c2cc3c(F)cccc3[nH]2)C1
",3.9577,0.861266973187,3.0865935194051577
"COc1ccc(CN/C=C2/C(=O)NN=C2C(F)(F)F)cc1
",1.7168,0.838641202236,2.6576011801138684
"C[NH+](C)C[C@@H](NC(=O)c1cccc([N-]S(C)(=O)=O)c1)c1ccccc1
",1.267,0.7881637782430001,4.042973705089312
"Cc1nn(C)c(Cl)c1C(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",2.73712,0.884718418284,3.3154569101323736
"COc1ccc(F)cc1CS[C@H](C)C(=O)Nc1cc(C)on1
",3.39112,0.8648017399519999,2.676873338572697
"CCN(C(=O)C[C@H](C)CC(C)(C)C)c1ccc(C[NH3+])cc1
",3.2438,0.845335396479,3.325900812230649
"COC(=O)c1ccc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc1
",3.6678,0.6896138673469999,2.0473871290843157
"CC[C@](O)(C(=O)[O-])[C@H](C)c1ccc(F)cc1F
",0.9593,0.868818769857,3.7043596478160317
"Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
",3.2727,0.918903555759,2.241229872577083
"Cc1ccccc1CNc1ccc2[nH]ncc2c1
",3.48342,0.7156446547669999,1.9693785609701424
"Cc1ccc2c(c1)=C[C@@H](CCNC(=O)CCN1C(=O)c3cccnc3Sc3ccccc31)[NH+]=2
",0.96092,0.586725345001,3.816187385548248
"CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2[C@@H]1c1cc(OC)c(O)c(OC)c1
",4.06312,0.619694690505,2.877120510250956
"CC(=O)CC(=O)Nc1ccc(Cl)cn1
",1.6526,0.782011060074,2.0259218812386965
"C[C@H](CCc1ccco1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
",2.8225,0.591826586365,3.2903161636022675
"Cc1cc(Br)ccc1CN(C)Cc1nnc(C2CC2)n1C
",3.39542,0.813378985324,2.4159953445700992
"CC[C@H](C(=O)N(C)Cc1ccc(C)o1)n1cccc1
",2.99922,0.819979153049,3.056775236504833
"O=c1[nH]nc(-c2ccncc2)s1
",0.8934,0.7176958197229999,2.696424198770476
"C[NH+]1CC[C@H](NCc2ccccc2F)[C@H](c2ccccc2)C1
",1.9861,0.887128511189,3.8945542586408575
"C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1
",3.3857,0.637182964425,3.4053623639834694
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCCCC[C@@H]1C[C@H](O)c1ccco1
",4.58642,0.803923671905,3.576147742989669
"Cc1ccc2nc(C[C@@H](O)C(F)(F)F)sc2c1
",3.07042,0.890104906984,2.8801392179773053
"COc1ncccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1
",0.8478,0.822029880227,3.513372267647023
"Cc1ccsc1C(=O)N1CCC2(CC1)Cc1ccccc1C2=O
",3.71792,0.778591549684,2.870289697040045
"O=C(/C=C/c1ccccc1OC(F)(F)F)Nc1cccc(NC(=O)NC2CC2)c1
",4.521,0.591414700603,2.2257110753673803
"O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccccc1Cl
",4.0882,0.476662535161,2.191942795076967
"C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O
",3.4491,0.435788725856,2.4939772292135327
"C=CCn1c(SCCOCC)nc2sc3c(c2c1=O)CCC3
",3.2613,0.33132780488200003,2.5723189615823614
"CCNc1ccc([N+](=O)[O-])c(-c2ccc(C#N)s2)n1
",3.02178,0.675608385676,2.7867598288655917
"OC[C@@H]1CCCC[NH+]1Cc1cccc(O)c1
",0.3219,0.705362762367,4.5152247277026465
"CC[C@H](Cc1ccccc1)NCc1cnc(-c2ccccn2)s1
",4.316,0.6744252042569999,2.6727442013592584
"Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCO[C@@H](C)C1
",3.15372,0.776834759717,2.8054557155467066
"CN(Cc1cccc(F)c1)C(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1
",2.753,0.8524251016869999,2.613775711778276
"C#CCNC[C@H](C)N1C[C@H]2CCCC[NH+]2C[C@H]1C
",-0.2608,0.547455915848,5.478637241950384
"C[C@]1(CO)CCC[C@@H]1NC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.0279,0.755944109435,3.4831740928408417
"Cc1ccc(CC(=O)N(CC[NH+](C)C)Cc2cccc(Cl)c2)cc1O
",2.06982,0.796109995559,2.946459262932496
"C[C@H](O)c1cc[nH+]c(N(C)Cc2cccc(C#N)c2)c1
",2.06208,0.927052318986,3.815269141036072
"COc1ccc(NC(=S)NNC(=O)[C@@H]2C[C@H]2c2cccc(F)c2)cc1F
",3.0947,0.557597006818,2.9353798885170197
"COC1CC[NH+](CCCOc2ccccc2C[NH3+])CC1
",-0.1089,0.706133776433,4.073650808654037
"COCCCOc1cccc(NC(=O)Nc2ccc(C)cc2C)c1
",4.3627400000000005,0.7110619695460001,1.800040270053369
"Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC([NH+]3CCCC3)CC2)cc1
",1.35772,0.7045979910269999,3.793655171927764
"O=c1c(-c2ccc3ccccc3n2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
",1.1869,0.364188004044,3.732854560659271
"Cc1nc(NC(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)sc1C(=O)N(C)C
",0.41502,0.773446819824,2.857329550493265
"C[C@H]1C[C@H]([NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)CS1
",3.0487,0.8308211514730001,5.874651035422898
"CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nnc([O-])[nH]c1=O
",0.5361,0.456466022403,3.119941175030742
"CC(C)[NH+]1CCC[C@@H](CNC(=O)N2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)C1
",0.1995,0.7792479486399999,4.433536794019826
"COc1ccc(C)cc1NC(=O)C[C@@H]1CSc2nc(C)c(C)c(=O)n21
",2.85276,0.8437857446529999,2.927021865624429
"O=C(c1cc(C2CC2)on1)N1CCCCCCC1
",2.9583,0.800338916357,2.1797405739209084
"CN(C)C(=O)[C@@H]1CSCN1C(=O)Cn1ccnc1
",-0.1272,0.790250061483,3.2139646507574278
"Cc1cccc(C)c1NC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.91764,0.7840328543430001,4.337105730440647
"NC1=NC(=O)[C@H](c2ccc(Br)cc2)C([O-])=N1
",0.1464,0.814301452652,3.5596872106033546
"CC(C)c1nc(C(=O)NC[C@H](C)C[C@@H](C)O)nn1-c1cccc(F)c1
",2.6666,0.802975059328,3.3091955979151813
"CN(C)c1nc(CNCc2cccc(Cl)c2Cl)cs1
",3.8057,0.881376332629,2.3519670857596413
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",5.21512,0.485877448499,3.4365429809892647
"CS/C(N)=N/S(=O)(=O)c1cccs1
",1.1145,0.624577708217,2.950492497261573
"CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCN1C(=O)NC2(CCCCC2)C1=O
",2.1456,0.5250110808590001,3.0009705754267357
"C[C@H](C(=O)NCC(F)(F)F)[NH+](C)Cc1ccccc1Cl
",1.4217,0.856075465791,3.95169413646917
"CCOc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1
",2.4727,0.836474729404,1.7707566973552478
"CCCn1nc(C(=O)N2CCN(CC)CC2)c2ccccc2c1=O
",1.5842,0.86266486876,2.0719563334017828
"CSc1ccccc1NC(=O)c1csc(-c2cc3ccccc3n2C)n1
",5.276,0.473594824784,2.307218412540584
"C[NH2+][C@H](C)CNCc1cscc1C
",0.72782,0.7312015442300001,4.398846667082031
"CN(C)NC(=O)c1ccsc1NC(=O)Cc1ccccc1
",2.1357,0.8349966130740001,2.151139057198792
"CC(C)n1cnnc1CN[C@H]1CCSc2ccc(F)cc21
",3.3248,0.923796845694,3.2275705375053745
"CN(C(=O)NCCn1cccc1)[C@H]1CCN(c2ccccc2)C1=O
",1.935,0.917971380857,2.961070323069912
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC[C@@H]2C)c1
",4.5698,0.6800436515989999,2.5755816214991825
"CCc1ccc(C(=O)NNC(=O)c2ccc(C(=O)N(C)C)cc2)cc1
",2.0256,0.840803671938,1.7640137779826617
"O=C(CCc1cc(Cl)no1)N1CCC[NH+](C2CCCC2)CC1
",1.3204,0.917803784358,4.267605995413806
"Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccc(=O)n(C)n3)ccc1O2
",2.72332,0.722668650531,2.395102528358832
"CCC[C@H](C)C(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1
",3.7275,0.777156245991,2.5593195718094908
"COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(C)cc2)cc1
",1.94052,0.8213757047589999,1.7907609351732994
"CN(C(=O)[C@@H]1CSCN1C(=O)c1cc(C#N)cn1C)C1CC1
",1.0326799999999998,0.846137365953,3.4555271973368846
"NC(=O)CSC1=NC=NC2=NC=N[C@H]21
",-0.5457,0.687426487164,4.265435964303805
"CCOc1ccc(F)c(C(=O)N[C@@H](CC)c2cccc([N+](=O)[O-])c2)c1F
",4.1528,0.568138147697,2.6874974574577752
"Cc1ccc(CC2(CC(C)C)C[NH2+]C2)cc1C
",2.4554400000000003,0.820642443063,3.242174608596409
"CC(C)(C)c1nn(C2CCCCC2)c(N)c1[N+](=O)[O-]
",3.1762,0.6480491164159999,2.6806697580041536
"Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1ccc(-n2ccnc2)nc1
",3.00342,0.715174387818,2.9637889224806155
"O=c1oc2cc([N+](=O)[O-])ccc2n1Cc1noc(-c2cccs2)n1
",2.6625,0.410789524956,2.5825010314147665
"NC(=O)C(=O)NCCC[NH+]1CCOCC1
",-3.1069,0.355925424446,4.214124327595127
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@H](C)[C@H](C)C1CCCCC1
",1.808,0.7707227953069999,3.5724198214542744
"CCc1nnc2n1CCN(CCC(=O)N1CCc3ccccc31)C2
",1.6355,0.864667492695,2.445586650143865
"COc1ncnc2c1nc(N)n2[C@@H](C)[C@@H]1CCCO1
",1.1571,0.904762343758,3.663204014161998
"Cc1ccccc1NC(=O)c1n[nH]c(C(C)C)n1
",2.48882,0.870096534666,2.2763806567611464
"Cc1cc(C)cc(-c2nnc(Sc3cc(C)c([N+](=O)[O-])cn3)o2)c1
",4.11626,0.499987868829,2.640904216159937
"CCOC(=O)c1cccc(NCc2cc[nH+]c(N3CCO[C@H](C)C3)c2)n1
",1.9096,0.800774462128,3.7299873296137873
"CCOC(=O)NCC[C@H](O)c1cccc2ccccc12
",3.0094,0.8707567071150001,2.3671492306832675
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)[C@H](C)c2ccccc2)C1
",1.3628,0.882297605001,4.0247021100366736
"O=c1[nH]n(C2CCCCC2)c2c1[C@@H](c1ccccc1)SCC(O)=N2
",4.1058,0.829584087762,3.5263303804038824
"O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F
",3.2526,0.8931456566930001,1.7350148331430564
"Cc1cccc([C@@H](CNS(=O)(=O)c2c(C)nn(C)c2C)N2CCOCC2)c1
",1.6971599999999998,0.816181258301,2.8598364173727653
"C=C(Cl)CN1CCN(c2ccccc2O)CC1
",2.2667,0.896016225046,2.117879081840556
"NC(=O)NC[C@@H]1CCCC[NH+]1Cc1ccccc1N1CCOCC1
",0.1289,0.7360094231000001,4.113205310524936
"O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)Nc1cccc(Cl)c1
",4.103,0.220721879431,2.5373748523549704
"CSc1ccccc1[C@@H]([NH3+])c1ccc(C)o1
",2.64122,0.82654604647,3.4603777001138445
"COc1cc(CNC(=O)[C@@H]2CCCN(C(=O)N3CCCC3)C2)ccc1O
",1.9448,0.863580266508,2.558587446037905
"CCCOc1ccc([C@@H]([NH2+]C)c2c(F)cccc2F)cc1
",3.0362,0.8601343348810001,3.2003764175575258
"C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(Cl)cc1Cl
",3.9397,0.754125926153,2.806236632952442
"CC1=C2[C@H](N=N1)NC(=O)C[C@@H]2c1ccc(OCc2cccc(C)c2)cc1
",4.24342,0.8625752592829999,3.4784958421524252
"CC1(C)[C@@](C)(C(=O)[O-])CC[C@]1(C)C(=O)Nc1ccc(Cl)cc1Cl
",3.5144,0.879439083393,3.6618538179702886
"Cc1csc(N(C(=O)/C=C/c2cnc(C(C)(C)C)s2)C2CC2)n1
",4.41432,0.736560889003,3.106484827918888
"CCCOc1cccc(NC(=O)N(CC(C)C)C2CC2)c1
",4.1277,0.788868137948,2.0345791641987483
"CC(C)[C@H]1CN(C(=O)c2cncc(Br)c2)c2ccccc2N1
",3.941,0.8525410189139999,2.983910299073857
"Cc1ccc(OCC(=O)N/N=C/c2ccc(O)c(O)c2)cc1
",1.93532,0.449459061037,1.9662255904373769
"CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)Cn1cnc3ccccc3c1=O)C2
",2.6811,0.512363038019,2.8594136686373623
"CC[C@@H](Nc1ccc([N+](=O)[O-])c(N)n1)C(=O)[O-]
",-0.4876,0.543009064956,3.450480421990683
"C[C@H](NC(=O)/C=C/c1nc2ccccc2s1)c1ccncc1
",3.5819,0.7309709044570001,2.7157290723368845
"COc1cc(C=O)cc(I)c1OCC(=O)Nc1ccccc1
",3.1298,0.5785453667539999,1.9733630594200091
"CC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1
",2.0592200000000003,0.649501377573,2.150389262468188
"CN(C)C(=O)[C@H]1CN(C(=O)[C@H]([NH3+])Cc2ccccc2)C[C@@]12CCc1ccccc1C(=O)N2
",0.5012,0.746705373747,4.5794094166924735
"Cc1cc([C@H](CO)[NH2+]C2CCCC2)ccc1Br
",2.29692,0.8807155854600001,3.9807302296829916
"C/C(=N/Nc1ccccc1C(=O)[O-])c1ccc(S(C)(=O)=O)cc1
",1.2897,0.664850406555,2.4435727400068017
"Cc1cc(C)cc(N2CC[C@H](C(=O)N(C)C3CC[NH+](C)CC3)C2=O)c1
",0.79184,0.837874074259,3.9865094910424888
"CC1(C)CCC[C@@]1(NC(=O)OCc1ccccc1)C(=O)[O-]
",1.6116,0.921415173405,3.311348282863465
"CC(=O)Nc1cccc(OCCNC(=O)N2CCOC(C)(C)C2)c1
",1.8442,0.810251859579,2.2745101863091914
"Cn1/c(=N/C(=O)c2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
",3.0282,0.528885852888,2.2870974652815264
"COc1ccc(CCCNC(=O)N2CCOC[C@@H]2C2CC2)cc1
",2.4482,0.819486395635,2.658644941795289
"C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1
",3.6908,0.642110077945,2.5239069296808783
"COc1ccc(CNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC
",3.7244,0.8094848890809999,2.1456789877914204
"CCOc1ccc(Br)cc1C(=O)NC(=S)N1CCc2ccccc21
",3.9252,0.760063238161,2.181772622994544
"Cc1noc(C)c1COc1ccccc1C(=O)NCCn1c(C)nc2ccccc21
",3.95856,0.486877363707,2.2470514924877443
"C[NH+](C)Cc1ccnc(NC(=O)c2cccc(Br)n2)c1
",1.1359,0.834006529867,3.27890672945737
"CC[C@@H](CSC)N(C)C(=O)Cc1cccnc1
",2.2241,0.780167614846,3.0132806183900307
"C[C@H]([NH2+]Cc1ccc(N2CCSCC2)cc1)c1nccs1
",2.5209,0.917398092603,3.722627336512818
"Fc1ccc([C@@H](CC[C@H]2CCCO2)C[NH2+]C2CC2)cc1
",2.5943,0.812705865735,3.9099972143931985
"CC(C)[NH+](CCCO)CC1(CS)CCC1
",0.7622,0.564292366502,4.788767728184813
"Cc1nn(Cc2csc(C=O)c2)c(C)c1[N+](=O)[O-]
",2.3304400000000003,0.483194378096,2.746669115159889
"CCC[C@@H]1[C@H](C[C@@H](O)c2ccccc2)CC[NH+]1Cc1ccccc1
",3.3838,0.786045222606,4.231789952850879
"N#CCOc1ccc(C(=O)/C=C/c2c(Cl)nc3sccn23)cc1
",3.84768,0.504555678799,2.6210131995472596
"Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)n1
",3.5380199999999995,0.559156023431,2.6153307427726684
"Cc1ccc(C[NH+]2CCC(c3nnc(Cn4cncn4)n3C)CC2)s1
",0.78732,0.744279286879,3.8681700981366
"C[C@@](O)(c1cccc(F)c1)[C@@H]1CCO[C@]2(CCOC2)C1
",2.6189,0.902024217714,4.310770757137369
"O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OCCc2ccccc2)c1
",5.1865,0.5422759473390001,1.8473861286479831
"CC1(C)CN(Cc2ccc(-c3nc([C@H]4CCC[NH2+]C4)cc(=O)[nH]3)cc2)CCO1
",1.4885,0.847061465921,3.9124268548982615
"COc1ccc(NC(=O)C[S@@](=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
",2.34804,0.711485458846,2.7425335649726854
"Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(F)c2)cc1
",4.253419999999998,0.817862337853,2.132541119058049
"COc1ccc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)c(OC)c1
",0.9538,0.7984802772669999,2.116434202591416
"CN(C(=O)CCSc1ccccn1)C1CCC1
",2.5747,0.751305264698,2.249936774148248
"CC(C)n1[nH]c(=O)c2c1N=C(O)CS[C@@H]2c1ccc(F)c(F)c1F
",3.5988,0.786815141655,3.893243567217069
"CCO[C@@H]1CCC[NH+](CCCN2C(=O)NC(C)(C)C2=O)C1
",-0.2093,0.6892192087989999,4.56586456198035
"CS(=O)(=O)Cc1cccc(C(=O)N2CCN(Cc3ccccc3)C3(CCCCC3)C2)c1
",3.8921,0.684639606058,2.912571165187272
"C[C@@H](CCO)SCC(=O)N1CC[NH2+]CC1
",-1.1039,0.66672050352,4.3796702556573415
"CCCCc1ccc(C(=O)c2ccc(C)nc2)cc1
",3.96362,0.72877026807,1.7496848409604162
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCc2ccc(Cl)cc2C1
",2.661,0.874882998078,3.2170414666314753
"Cc1ccc(CC(=O)N2CCC[C@H](c3n[nH]c(=S)n3C)C2)cc1O
",2.44041,0.837140781497,2.9952398932790665
"Cc1cccc(Nc2nc3nccc(-c4cccs4)c3c(=O)[nH]2)c1
",4.09862,0.5694559616120001,2.5082523644295787
"CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(OC)c2)C1=O
",3.0421,0.607632421851,2.8823967870041525
"O=C(Nc1ccc(Br)cc1F)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.6543,0.790280076947,2.5375934279751213
"CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1
",4.1068,0.731379654892,3.100661979368084
"CN(C)C(=O)c1ccc(NC(=O)CN[C@H](c2ccccc2)c2cccs2)cc1
",3.7676,0.623413037453,2.465466577120484
"Cc1cccc(NC(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)c1
",0.49962,0.7494262829539999,2.7727237339555746
"CSc1nc2ncn(CC(=O)NCC3CCCCC3)c(=O)c2s1
",2.2714,0.837192315196,2.620390122624185
"O=C(c1cccnc1Cl)N1CCC(c2ccccc2)CC1
",3.7548,0.768253424435,1.8734017541017776
"COc1cccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
",3.80248,0.367386690578,2.1624238114274803
"COCc1ccc(C[NH+]2CCCN(C(=O)c3ccsc3)CC2)cc1
",1.8255,0.903112114627,3.7356565342500367
"COc1ccc(C(=O)Nc2c(-c3ccc(C)cc3)nc3ccc(C)cn23)cc1
",4.87904,0.5321515058780001,2.0397890831242
"C[NH2+]C[C@H]1CCN(C(C)C)[C@H]1c1ccccc1C1CC1
",2.5286,0.872304830203,3.9454529173109703
"CC[NH2+][C@H](Cc1cnn(CC)c1)C[NH+](C)C
",-1.4581,0.620389905508,5.10742287493902
"C[NH+](C)Cc1cccc(NC(=O)NCC2(c3ccccc3)CC2)c1
",2.1844,0.751581220127,2.8789733017275747
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@@H]1C(=O)N(C)Cc1cc(C)[nH]n1
",-0.96138,0.673162562003,6.0247292312133345
"COc1cc(C)c(S(=O)(=O)NCc2ccccc2Cl)cc1C
",3.44394,0.8883017963709999,1.9497925879559863
"COc1ccc(-c2csc(NC(=O)c3oc4c(c3C)C(=O)CCC4)n2)cc1Cl
",5.144819999999998,0.6112305135399999,2.4708797939323808
"CCCO[C@@H]1CCCN(C(=O)[C@H]2CCO[C@@H]2C)CC1
",2.2191,0.7873657780589999,3.4356576494657984
"CCc1nn(C)cc1C(=O)NNC(=S)NCc1ccccc1
",1.2916,0.592148997943,2.326817401851768
"CC(C)N(C)C(=O)CSc1nncs1
",1.497,0.7438133676880001,2.6346170229391017
"CCc1c(C)sc(NC(=O)c2ccccc2Cl)c1C(N)=O
",3.62352,0.8786774905329999,2.051256575897757
"COCC[NH2+]C[C@H]1CCO[C@H]1c1ccc(OC)c(F)c1
",1.1217,0.7731252951209999,4.074229435529594
"CSc1nnc(SCC(=O)c2ccc(Br)s2)s1
",4.059,0.567436257362,2.596941581840557
"O=C(Oc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c1
",4.1167,0.312472431826,4.385631159972633
"CCC(CC)(CC)NC(=O)N[C@@H](C)CSC
",3.0059,0.717206071417,3.3103383594545037
"Cc1ccc(-c2nnc(CCN3C(=O)[C@H](C)SC3=S)o2)cc1
",2.83632,0.7964223155750001,2.948526676245073
"C[C@H](NC(=O)C1CCCCC1)C(=O)OCCc1cccs1
",2.9188,0.814977761608,2.542938229813066
"COc1cc(OC)cc([C@@H]2CCN(C(=O)c3cc(F)ccc3F)C2)c1
",3.6117,0.8264880519230001,2.5184066147883097
"CCOC(=O)C1=C(N)OC2=C(COC(C)=C2)[C@H]1c1ccc(Cl)cc1Cl
",4.0287,0.7710053827330001,3.551336915791653
"O=C1N=C(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)N=C2CCN(Cc3ccccc3)C[C@@H]12
",3.0668,0.632995397662,3.2516415680978263
"COC(=O)[C@H]1C[NH+](Cc2cccnc2OC)C[C@@H]1C
",-0.086,0.796989353382,4.550061761705758
"C[C@@H](c1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
",4.7982,0.5648407723309999,2.9746099767603256
"Cc1nn(-c2ccc(Cl)cc2)c(C)c1C[NH2+]Cc1cccc(C(N)=O)c1
",2.50504,0.699034195642,2.8965319130674536
"C[C@H]1CC[C@@]([NH3+])([C@@H]2CCOC3(CCC3)C2)[C@H](C)C1
",2.7725,0.7608369285719999,5.13141327214576
"Cc1ccc(C)n1-c1ccsc1C(=O)NCc1nncn1C1CC1
",3.0120400000000003,0.7674649412540001,2.7777110845330046
"CC(=O)Nc1ccc(C)c(NC(=O)Cc2ccc(F)c(F)c2)c1
",3.4128199999999995,0.8890206077320001,1.7939024103364716
"O=c1[nH]nc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)[nH]1
",1.8288,0.642304710136,2.8617160606434275
"COc1ccc(Cl)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O
",3.82212,0.372347157193,2.4787876012508647
"O=C(Cn1nnn(-c2cccs2)c1=O)Nc1ccccc1-c1nc2ccccc2s1
",3.4059,0.448292433125,2.5213852215493797
"O=C(Nc1cc(-c2cccc(Cl)c2)no1)c1noc2c1COc1ccccc1-2
",4.7947,0.513927928605,2.6028675821861142
"N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1Cl
",2.79348,0.8054491547560001,2.358523487699131
"O=C(CCC(=O)c1cccs1)NC1(c2cccc(Cl)c2)CC1
",4.1699,0.774938236784,2.331844448998172
"CC(=O)N1N=C2C3CCN(CC3)[C@@H]2[C@@H]1c1ccc(Cl)cc1Cl
",3.3468,0.772713954426,4.188377749909196
"CC(C)[C@H](C/[NH+]=C(/N)N[C@H]1CCOc2ccccc21)Nc1ccccc1
",1.6318,0.474501626821,3.6925998421524246
"COc1ccc(Br)cc1/C=N/NC(=O)C[C@H](C)O
",1.6787,0.646603580985,2.677609862688355
"CCC(=O)N1CCC([NH+]2CC=C(c3ccc(Cl)cc3)CC2)CC1
",2.4130000000000003,0.902544663105,3.880322564172913
"Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C3CC3)cn2)n1
",3.63524,0.711053739561,2.6879521096804577
"CCS[C@@H]1CCCC[C@@H]1NC(=O)NCCCc1nc(C)cs1
",3.74762,0.721230208383,3.378414325260134
"O=C(NCC[NH+]1CCN(c2nc3c(Cl)cccc3s2)CC1)c1ccccc1Cl
",2.738,0.6436849335189999,3.258778484833603
"Cc1cccc(C2=CCN(C(=O)CC3(CS(C)(=O)=O)CC3)CC2)c1
",2.82562,0.817315475103,2.7207957410529566
"Cc1cc(O)c(C[NH+](C)C(C2CC2)C2CC2)cc1C
",2.21234,0.83571387207,4.021464231638446
"O=Cc1cccc(-c2cccc3ccccc23)c1O
",4.0249,0.6702622005969999,1.9216081043636777
"Cc1cn2c(CN(C)C(=O)c3ccc(F)cc3C)c(C)nc2s1
",3.73236,0.712225372872,2.5890870257210867
"CC[C@@H](C)NC(=O)CSc1nnc(C(C)C)n1N
",1.1221,0.605718922099,2.834796381526658
"O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1cccc(C(F)(F)F)c1
",4.3944,0.339645503525,2.2492785967349
"O=C(Cn1ccnc1)N1c2ccccc2SC[C@@H]1c1ccccc1
",3.7633,0.709763835722,2.847695138181317
"Cc1c[nH]c(=O)n1-c1ccc([C@H](C)[NH2+]C[C@H]2C[NH+]3CCN2CC3)cc1
",-1.3188799999999998,0.666377701011,5.785112018477245
"CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)c1cc(Cl)ncn1
",2.9657,0.791495436869,3.0418225819522693
"CCCCCCNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12
",1.1805,0.756430982301,2.8935252371205653
"CCc1nn(C)cc1CNC(=O)NCC(C)(C)[NH+]1C[C@@H](C)C[C@H](C)C1
",1.1211,0.729242122841,4.523749670313371
"O=C(CSc1ccccc1)N1CC[C@@H](CCl)C1
",2.866,0.614160559727,2.4780280515040283
"CC(C)NC(=O)Nc1ccc(Oc2cccc(F)c2)nc1
",3.5429,0.8831137202089999,1.9875690441609832
"CC/[NH+]=C(/NCC1CC1)N[C@H]1C[C@H](C)N(c2ccccc2)C1
",0.6995,0.563554887943,3.9080231164689265
"O=C1N(CCO)C2=CCCC[C@]23c2[nH]c4ccccc4c2CCN13
",2.717,0.8883387921379999,4.0150046601144505
"C=C(C)COc1ccccc1NC(=O)c1cccc(C(=O)OC)c1
",3.6804,0.63209846184,1.8554863057121764
"CC(C)C(=O)/C(C#N)=c1\s/c(=C/c2cc(-c3ccccc3)cs2)c(=O)n1C
",2.90348,0.6778269496279999,2.9637684233764823
"O=C1CN(C(=O)/C=C/c2ccc(OCc3cccnc3)cc2)CCN1
",1.6322,0.849233373714,2.261432058094451
"COc1ccc(NC(C)=O)c(NC(=O)c2cc(F)ccc2O)c1
",2.7506,0.80431875038,1.8993881246221849
"Cc1ccc(C)c2sc(N3CCN(CCNC(=O)CN4C(=O)c5ccccc5C4=O)CC3)nc12
",2.44754,0.5490107313,2.426866262922619
"Cc1ncnc2c1CCN(C(=O)NC1CCCCC1)C2
",2.18542,0.856295986676,2.4470524001659744
"Cc1nc(C[C@@H]2CCCN(C(=O)CCc3ccccc3)C2)cc(Nc2ncc(C)s2)n1
",4.70744,0.556258603581,3.0197129283679085
"C[C@@H]1CCCC[NH+]1Cc1ccc(NC(=O)[C@@H]2CCCN2C(N)=O)cc1
",1.1255,0.77445967779,4.116954236086867
"Cc1nc(C)c([C@@H](C)NCC[C@H]2CSCC[NH2+]2)s1
",1.47944,0.8698386900030001,4.689037615784751
"CC[C@@H](C)CN(C)C(=O)CC1CN(C(=O)OC(C)(C)C)C1
",2.7479,0.7797587949220001,2.8698415631464
"CCc1noc(CC)c1CC(=O)NCC(C)(C)[NH+]1CCC[C@H](C)C1
",1.5515,0.801516586978,4.617628667168292
"CCOC(=O)CC(=O)COc1ccccc1I
",2.1923,0.450716119811,2.155779184131882
"CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.8141,0.741116884313,1.67900034989691
"CCOc1c(Cl)cc(/C=C/C(=O)NC(C)(C)C)cc1OC
",3.6752,0.8210379732170001,2.2187925215310718
"CCC[C@@H]1CCC(=O)[C@H](C(C)C)C1
",3.4279,0.639776773279,3.3114951136866004
"C[C@@H](O)CC[NH+](C)Cc1csc(-c2ccccc2)n1
",1.5957,0.848819136005,3.930516834674819
"O=C(CCn1cncn1)N1CCCCc2cc(Br)ccc21
",2.8002,0.850925451662,2.351473128628891
"CCc1ccc([C@@H](CNC(=O)N(C)Cc2ccc(Cl)nc2)[NH+](C)C)cc1
",2.3246,0.730542461385,3.5233883296137884
"C[C@@H](CNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)Sc1ccccc1
",1.3942,0.631522611488,3.0049155111093784
"Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(NC2CCCCCC2)n1
",4.33902,0.799371328581,2.555142444967851
"COCC1CC[NH+](Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
",2.8001,0.8940696293160001,3.646906485153656
"Cc1cc(N2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)nc(C(C)C)[nH+]1
",2.30722,0.856244089058,4.286429168159838
"Cc1noc(-c2ccccc2C(=O)NC[C@](C)(O)c2ccc(F)cc2)n1
",2.82162,0.729761766972,2.7426971546928196
"Cc1cscc1C[NH2+]Cc1cccc(C#N)c1
",2.1918,0.8809247298549999,3.5722198000509167
"O=C(CNCc1ccc(OC(F)F)c(Br)c1)NC1CCCCC1
",3.589,0.7286435681899999,2.1991056901335977
"C[C@@H](SCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O
",2.8698,0.557459669672,2.71829917525414
"CCc1cccc(OCCn2nnc(-c3ccc(C)cc3)n2)c1
",3.2899199999999995,0.688963709244,2.0273462023653384
"CC1(C)C(=O)N=C(S)N2C(=O)C[C@@H](C(=O)NCCc3ccccc3)N21
",0.7678,0.790223896514,3.437668019470584
"COc1cc([C@@H]2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4ccccc4c32)cc(OC)c1OC
",3.4794,0.3935723790690001,3.0566288031715936
"CCNC(=O)Nc1ccc(OCC(=O)N(CC)CC)nc1
",1.4702,0.8052911357889999,2.18275210849583
"CCOc1ccc(-n2ccn3c(S[C@H](C)C(=O)c4ccc(C)c(C)c4)nnc3c2=O)cc1
",4.25924,0.297932446305,2.9189171210076026
"CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@@H]1C(=O)N[C@H](C)c1ccccc1
",3.4063,0.7125574399789999,3.010406455158844
"CS[C@@H]1CC[C@@H](NC(=O)c2cc(C(C)(C)C)on2)C1
",2.986,0.916382151533,3.5168044086393166
"COc1c(Cl)cc(C(=O)NC(C)C)cc1Cl
",3.1402,0.895961252133,1.8496034204032767
"C[C@@H]1CCC[C@@H](NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)[C@@H]1C
",3.3900900000000003,0.8063283858210001,3.1957406747186567
"Cc1cccn2c(C[NH+]3CCc4sccc4C3)c(C(=O)N(C)CCc3ccccc3)nc12
",3.16012,0.488521798332,3.858485160709837
"Cc1c(CCC(=O)NC2(C(=O)[O-])CCCCC2)c(=O)oc2c(C)c(O)ccc12
",1.61704,0.7602150914010001,2.9515090431641617
"COc1ccc(C)cc1CC[NH2+]C/C=C/c1ccc(C#N)cc1
",2.6946,0.796135176926,3.0161090037430647
"CC(=O)NCc1ccc(C(=O)N2CCCCC[C@@H]2c2cccn2C)cc1
",3.4187,0.896938281302,2.5969861986366567
"C=C1C=C(C)[C@@H](CNC(=O)c2ccc(SC)c([N+](=O)[O-])c2)C(=O)N1
",2.2525,0.484275078031,3.3828274725425134
"Cn1cc[nH+]c1-c1ccc(N2CCC[NH+](C3Cc4ccccc4C3)CC2)nn1
",0.5586,0.740833768906,4.6949563987145515
"COC(=O)c1cc2n(n1)CCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2
",1.6072,0.7745058692769999,3.2679843249667813
"CCN(C)C(=O)C[NH+]1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1
",2.4112,0.8310791863629999,4.183524144049352
"Cc1nc(C[C@@H]2CCC[NH+](Cc3c(Cl)nc4sccn34)C2)no1
",1.77822,0.782809024876,4.71054532198866
"O=C(NCC[NH+]1CCc2ccccc2C1)c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
",1.7741,0.48049588474,4.029028488787114
"CC(C)[C@@H]([NH2+]Cc1ccccc1CS(C)(=O)=O)c1ccccc1
",2.6919,0.8437236544679999,3.4010058246624237
"COCc1ccccc1[N-]S(=O)(=O)CCc1ccccc1
",3.4107,0.7714439361640001,2.8850305435090924
"CC[C@H](CO)[NH2+][C@H]1CCc2c(Cl)cc(Cl)cc21
",2.315,0.8702226402140001,4.44699650245076
"C=CCCC[C@H](C)[NH+]1CCN(C(=O)N(C)C)CC1
",0.6133,0.575549399484,4.506440945890866
"Cc1ccccc1C[S@](=O)Cc1coc(-c2ccccc2)n1
",4.09892,0.685555247605,2.7863596011830385
"Brc1cnn([C@@H]2CCOC3(CCSCC3)C2)c1
",3.2629,0.782302201461,4.302043492910043
"Cc1cccnc1CNC(=O)C[C@H](O)c1ccc(Cl)cc1
",2.78332,0.887297592911,2.516355296305896
"O=C([C@H]1CSCN1C(=O)Cc1ccc[nH]1)N1CCSCC1
",1.0341,0.914354192251,3.4460281541510245
"CC(=O)c1ccc(NC(=O)c2cccnc2Cl)cc1
",3.1899,0.680487543027,1.6877226735680573
"Cn1c(=O)c2[nH]c(/N=N/Nc3ccccc3)nc2n(C)c1=O
",1.0711,0.563977733763,2.848455615251273
"COCC(=O)Nn1ccc2nc3ccn(Cc4ccc5c(c4)OCCCO5)c(=O)c3cc2c1=O
",1.6375,0.452487648692,2.7853715162848687
"Cc1nn(CC(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)c(C)c1Cl
",3.1130400000000003,0.653715656316,2.3882700636054044
"CCc1noc(CN2c3ccccc3CC[C@@H]2C)n1
",2.9733,0.839130609417,2.7689335529054144
"C[C@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccccc2C#N)C1
",3.77198,0.809011037006,2.9640532931124106
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1cc(C)on1
",1.76362,0.680721919386,3.0508868701222367
"O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCCC2)cc1
",3.9621,0.782045309443,1.8318024624366345
"CC(C)C[NH+]1CCN(c2ncccc2[N+](=O)[O-])CC1
",0.3507,0.644256338272,3.7581772454113085
"Cc1nc(CNC(=O)Nc2cc(Cl)c(C)cc2Cl)c(C)s1
",4.69686,0.810575046931,2.4216217580839916
"COc1ccc(-c2noc(C[NH+]3CC[S@@](=O)C(C)(C)C3)n2)c(OC)c1
",0.6796,0.8532720660199999,4.429359566887384
"Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C
",2.87252,0.857837537715,2.3633474999129067
"O=c1c2scc(-c3cccc(F)c3)c2ncn1Cc1ccccn1
",3.7074,0.556502778741,2.3361051116823277
"CCC[C@H]1CCC[C@H]([NH+](CCC)C2CCC([NH3+])CC2)CC1
",2.5834,0.7045862029459999,5.280606685347808
"O=C(CCSc1ccccc1)Nc1ccc(CC(=O)N2CCC(O)CC2)cc1
",3.3333,0.6893700402420001,2.048026348081466
"CCc1ccc(C[NH+]2CCN(S(=O)(=O)CC)CC2)cc1
",0.2992,0.869002130931,3.468964971215613
"Cn1cccc1-c1csc(NC(=O)C2(c3cccc(Br)c3)CC2)n1
",4.5814,0.663887665684,2.5227952474289332
"CC[NH2+][C@@H](C)CS(=O)(=O)c1cccc(F)c1
",0.5712,0.841401251639,3.6467427806147383
"CCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12
",4.4483,0.431703793978,2.260392929278046
"Cc1cccc(NCCCc2ccccc2)c1
",4.03972,0.729786434471,1.4728478126097873
"O=C(c1cncc(-c2ccsc2)c1)N1CCC2(CC1)OCc1ccccc12
",4.4718,0.63384235253,3.0500948019881498
"NNC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
",1.3792,0.495711223045,3.4612128512014007
"O=S(=O)(CC1CCC1)NCc1cccnc1-n1cncn1
",0.8818,0.868571409854,2.56576362043217
"C[C@@H](NC(=O)c1cccc2cn[nH]c12)c1ccc(OC(F)(F)F)cc1
",3.9525,0.7237579403669999,2.6707044169861116
"CCOC(=O)C1(C)CCN(C(=O)N[C@H](CC)c2c(C)nn(C)c2C)CC1
",2.8628400000000003,0.809135546568,3.192058714229173
"CSc1ccc([C@H](C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1
",2.52854,0.824423883801,2.872110975761325
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NS(=O)(=O)c1cccc(C(N)=O)c1
",2.5265,0.874387845294,3.1546906992332997
"C=CCNC(=O)[C@H](C)N1CCO[C@H](c2ccccc2F)C1
",1.8897,0.8479699396170001,3.0787739626906854
"CC[C@H]1CC[C@H]([NH+]2CCC3(CC2)OC[C@H](C)O3)C1
",1.3754,0.812885595171,5.653862508572477
"O=C(Nc1ccccc1)Nc1nonc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O
",2.3932,0.816785908462,3.1279739959985777
"CC1(C)OC(=O)[C@@H](c2ccccc2)O1
",2.0372,0.641572573987,2.76233158560558
"CC(C)c1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1
",3.1028,0.7571626857520001,2.053268673866441
"Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)oc2c1C(=O)CC(C)(C)C2
",5.302219999999998,0.7571203175229999,2.4113589578361707
"Cc1cc(N2CCN(Cc3ccc(F)cc3)C(=O)C2)[nH+]c(N)n1
",0.77422,0.922494711365,3.1517274652815264
"C[C@@](NC(=O)c1ccc(C[NH3+])o1)(C(=O)[O-])C1CC1
",-1.3301,0.714318337896,4.090198304603581
"Cc1ccc(F)cc1NC(=O)NCc1cccs1
",3.51732,0.854586771398,1.8321366929602405
"COc1ccc(N)c(N2CC(C(C)C)C2)c1
",2.3696,0.795314855358,2.2077348796417144
"CCCOC(=O)c1cn(C)nc1-c1cccs1
",2.7154,0.7798985069850001,2.2613569664559403
"N#Cc1ccc(NC(=O)CSCc2coc(-c3ccccc3)n2)cc1
",4.08518,0.6981052629699999,2.150347969580226
"CCN(CC(=O)OC(C)C)Cc1ccccn1
",1.8551,0.711588524416,2.1276714918241897
"CCOC(=O)c1ccsc1NC(=O)C[C@@H]1SC(N2CCOCC2)=NC1=O
",1.5836,0.760326179746,3.0309471133975725
"O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
",4.0059,0.780074770825,2.2863380133721862
"CC[NH2+]CCOC(=O)Nc1ccccc1
",0.8184,0.7166246805959999,2.915435444385311
"CC(C)(C)C(=O)/C=C\c1ccncc1
",2.71,0.6663090730960001,2.29735022131967
"Cc1nn(C)c(Oc2cccnc2)c1C[NH+]1CCC[C@@]2(CC=CCC2)C1
",2.82102,0.854142831918,5.006153285541418
"[NH3+][C@H]1CCCCC[C@H]1Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
",1.8262,0.457608816101,3.7543007423517034
"Cc1cc2c(cc1C)[C@@](C)([NH3+])CC(C)(C)N2
",2.35474,0.69123981897,3.8521482495643937
"O=C(/C=C/c1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",3.7869,0.811802286152,2.350105165139338
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(N3CCNC3=O)cc2)[C@@H]1C
",2.0956,0.725813653952,3.2457789400484263
"Cc1sc(=O)n(CCC(=O)N2C[C@H](C)OCC2(C)C)c1C
",1.94264,0.861808685914,3.478181306736144
"N#Cc1c[nH]c2ccc(Cl)cc12
",2.69298,0.6559748004339999,2.1799076247562543
"CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCCN(c3ncccn3)CC2)C1
",0.581,0.863271253686,4.228750221584798
"COc1ccc2[nH]cc([C@@H](C)[NH2+]CC(C)(C)NS(C)(=O)=O)c2c1
",1.1287,0.714982730789,3.7194621987319016
"Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1C
",4.56554,0.475352266204,2.242936021009619
"CCCSCC(=O)Nc1cc(F)ccc1N
",2.4896,0.615211853662,2.0438977760476327
"O=C(Nc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1)c1ccco1
",2.9346,0.725372212278,2.6890890677262824
"COc1cccc(CCC(=O)NCc2coc(-c3ccc(C)cc3)n2)c1
",3.90762,0.678417615862,2.02700548946366
"CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1
",5.0872,0.591736892205,2.242756731068789
"CC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)[C@@H]3COc4ccccc4O3)ccc21
",4.2628,0.724077420029,3.0159709671614485
"CCO[C@H](C[NH2+]C)c1ccc(OC)c(OC)c1
",0.9746,0.783366473965,3.4010937116797186
"COC(=O)c1cccc(NC(=O)C(=O)N(C)Cc2cccc(Cl)c2)c1
",2.7237,0.6683017229899999,2.0031147813271453
"O=C(c1cccnc1-c1cc(NC2CCCC2)nc2[nH]ccc12)N1CCCCC1
",4.6055,0.653330909306,2.580958123667916
"COCCN1C[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O
",2.2024,0.8028038880349999,4.41302049844442
"COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc1
",3.1853,0.7005935245780001,2.7362380804251547
"CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3ccc(OC)cc3)N2C1=O
",3.9331,0.651803307018,3.224935275972805
"COc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c2c1
",1.9497,0.553433116621,2.080602724447853
"O=C([O-])C[C@H]1C(=O)NCCN1C(=O)CC1CCCC1
",-0.9663,0.745024907131,3.2858089084932223
"CCn1/c(=N/C(=O)c2cccnc2Cl)[nH]c2cc(Cl)ccc21
",3.4322,0.714325715335,2.8352861363430844
"CN(CC[NH+](C)C)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-3.3054,0.629743862642,4.160831807245357
"C[C@H](OC(=O)[C@@H]1C[C@@H]1C)c1cccc(C#N)c1
",2.81848,0.7437192984919999,3.1877068373916475
"N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)N1CCCC1
",2.12418,0.365788299423,2.266021015171658
"COc1ccc2[nH]c(C[NH+]3CCC(N4C[C@@H](C)O[C@H](C)C4)CC3)cc2c1
",1.833,0.882220544527,4.292151226767809
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(=O)n(Cc2ccccc2)n1
",3.7018,0.670928990524,2.104467307976272
"Nc1nnc([C@H]2Cc3ccccc3S2)o1
",2.0413,0.798395420297,3.4364900358771218
"OCc1cccc2c1ccn2CC1CC1
",2.5436,0.809247456575,2.1645231009148294
"N#C/C(C(=O)c1cc2c(s1)CCCCC2)=C(/[O-])Nc1ccc(F)cc1F
",3.68548,0.28359964533300003,2.9931780669136074
"CC(C)(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O2)c(=O)n1
",1.4656,0.748146347957,3.6688706511583438
"COc1ccc(OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
",1.5848,0.7489605625300001,2.5571309498113965
"Cc1cc(C)cc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1
",4.32484,0.841860631664,2.3058440105236984
"CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O
",3.1888,0.917447366179,2.463706045797976
"C=CC[C@H]([NH2+]CCC)c1cncc(Br)c1
",2.4347,0.790213968003,4.371636189723274
"COc1ccc(-c2n[nH]cc2C(=O)NCC(C)(C)C[C@H](C)O)cc1
",2.6122,0.7255046352500001,3.181154756028258
"Cc1ccc(OCc2cccc(C(=O)N[C@@H](C)Cn3cncn3)c2)cn1
",2.37902,0.707067650977,2.7225448680753264
"CC(=O)c1cnc([C@H]2CSCCS2)nc1C
",2.5087200000000003,0.757667025002,3.607586930883075
"Cc1cccc(NC(=O)C[C@H]([NH2+]C(C)C)C(=O)[O-])c1
",-0.58608,0.749945785837,3.6751502044891247
"CCN(CC(=O)NC(C)(C)C)C(=O)Cc1csc(N2CCCC2=O)n1
",1.5756,0.835967132199,2.576301462420986
"CC[C@@H](NS(=O)(=O)c1cccc(F)c1)c1nc(-c2ccccc2)c[nH]1
",3.6454,0.686855342229,2.9014212626756315
"CCOC(=O)N1CCC([NH+]2CC[C@]3(CCC[NH+](CCOC)C3)C2)CC1
",-0.7926,0.710717870485,5.922289295088565
"CCOc1ccc(CN2CCN(C(=O)NCCC(=O)N(C)C)CC2)cc1
",1.3908,0.804555716727,2.000655411486843
"CCCN1C[C@H]2CC[C@@H]1C[NH+](Cc1cccc(OC)c1OC)C2
",1.5929,0.870036289489,4.979612407361454
"Cc1cc(NC(=O)C(=O)NCCC2=c3ccccc3=[NH+]C2)n(-c2nc(C)c(C)c([O-])n2)n1
",-2.32934,0.4089679489900001,3.8511725116267055
"CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C(=O)Nc3cccc(C)c3)C(C)C)cc2C[C@H]1C
",3.23412,0.70521336566,3.0155864299175366
"CCOc1ccc2c(c1)[C@@H]([NH2+]CCN1C(=O)CCC1=O)CCO2
",0.6213,0.794838108126,3.697939347389696
"Cc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2c([O-])nn(C)c2n1
",2.29652,0.919237155984,4.152348248066132
"FC(F)(F)Oc1ccccc1NCc1ccccc1N1CCOCC1
",4.0339,0.849045159488,2.1046877746381814
"Cc1ccc(Oc2ccccc2)c(NC(=O)CCn2cncn2)c1
",3.40762,0.739722929815,2.0027114853087
"C[C@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",2.402,0.7490085464899999,2.5667551712829884
"Cc1cccc(O[C@H](C)C(=O)OCC(=O)N2CCCC2)c1
",1.92792,0.782407987873,2.338267942981254
"Cc1ccc(Br)cc1N
",2.33972,0.618640290848,1.7724376226101732
"C[C@@H]1CCC[C@@H](N(C)C(=O)CNC(=O)c2cccc(Cl)c2)C1
",3.1069,0.913844043201,2.7942334929776638
"CCOC1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
",1.622,0.86822744691,2.221569511032913
"COc1cccc(/C=C/C(=O)Nc2cccc(S(C)(=O)=O)c2)c1
",2.7506,0.850620336419,1.8980962633584504
"CC(C)c1ccc(/C=N/NC(N)=O)cc1
",1.8122,0.577182003391,1.9431526309990372
"COc1cc(CNC(=O)c2cc3cc(Br)ccc3o2)ccc1OCC(N)=O
",2.998,0.5903050617019999,2.1559978241861995
"COc1ccccc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
",1.8971,0.6921924800370001,2.891178370625875
"COc1ccc(CNC(=O)CN2C(=O)C[C@@](C)(c3ccsc3)C2=O)cc1
",2.0897,0.791390072015,2.9258457321427667
"CS(=O)(=O)CC1(CC(=O)OCc2ccc3[nH]nnc3c2)CC1
",1.216,0.8115597114409999,3.0557556396583845
"CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCO2)c1
",2.6015,0.866901230758,2.392334655784481
"Cc1nsnc1COc1ccc(C(=O)N2CCc3ccccc3C2)cc1
",3.62402,0.6902536875699999,2.2844987202328912
"Cc1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
",4.75562,0.70696353692,1.9759643768947248
"COc1cc(C[NH2+][C@H](C)c2cccc3ccccc23)cc2c1OCCO2
",3.4442,0.7504046028720001,3.339436811395164
"COCc1cc(C(=O)Nc2cccc(CN(C)C(C)=O)c2)ccc1F
",3.2027,0.862251207826,2.024498058919116
"COc1cc(C(=O)N2Cc3cc4ccccc4nc3[C@@H]2C)cc(OC)c1OC
",3.9776,0.663381461708,2.8310755620279817
"Cc1cc(=O)c(C(=O)N[C@H]2CC(=O)N(C3CCCCCC3)C2)c(C)[nH]1
",2.04524,0.8264921905689999,3.0215085928102883
"O=C(COc1ccccc1Cl)NCCCN1CCOCC1
",1.5573,0.7834821905279999,1.8368660668382244
"Cc1ccc([C@H](O)C[NH+]2CCC(Nc3ccccc3)CC2)c(C)c1
",2.49624,0.789064278599,3.658238216046501
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)C1
",1.7094,0.695670817859,4.2664324197989725
"O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
",4.8834,0.442084807896,3.774100747962813
"Cc1nn(C)c(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c1C
",2.99764,0.915158389999,2.460323631738019
"COc1ccc([C@@H](O)C2(C#N)CCC(C(C)C)CC2)cc1
",4.08478,0.8735268696420001,3.2257408558077625
"CCc1ccc(CC)c(NC(=O)c2cc(OC)c(S(N)(=O)=O)s2)c1
",2.7812,0.8140083097849999,2.5223156442267047
"Cc1ccc2c(c1)=C[C@@H](C(=O)N[C@@H]1CCC[NH+](CCc3ccccc3)C1)[NH+]=2
",-1.73588,0.616358377805,4.997034343209356
"CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)CC1
",4.6111,0.641555883547,2.16484181549051
"CC(=O)Nc1cc(C(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)ccc1F
",2.0132,0.773287033296,2.8269883580961745
"COc1ncnc(N2CCC[C@H]2C2CCCC2)c1N
",2.2264,0.906907251736,2.968756210248072
"CC(=O)N[C@H](C)C(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1
",2.5411,0.778151199094,2.200116848902022
"CCC(CC)c1cc[n+](CCN2C(=O)c3ccccc3C2=O)cc1
",3.1739,0.59641159746,2.5829995460714663
"CC(C)(C)CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",1.973,0.923805055434,2.7486212939679313
"CCOc1ccc(C(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)cc1
",3.03122,0.7169633287639999,2.528071614788308
"CC(C)[C@@H](Sc1cc(F)ccc1N)C(=O)[O-]
",1.2745,0.645000554366,3.4127900078061515
"C[C@H]1CN(C(=O)C[NH+](C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)CCO1
",1.7619,0.788037184804,3.7482999564181028
"CCCCNc1ccccc1OC(C)C
",3.6858,0.6986247943359999,1.714926525397324
"CCCNC(=O)CCn1cc(C#N)c([O-])nc1=O
",-0.89512,0.761992652663,3.0124954887862625
"Cc1noc(COCC(=O)OCc2cc3ccccc3o2)n1
",2.38422,0.646155592878,2.4511005206482963
"C[C@H]1CCCCN1C(=O)[C@H]1CC=CCC1
",2.7437,0.6022150354270001,3.047067736251177
"C[NH+]1CCN(c2cc(CN[C@H](C(N)=O)c3ccccc3)cc[nH+]2)CC1
",-0.8484,0.670986162522,4.572750460942155
"CCc1ccc(C(=O)N2CCN([C@@H](C(=O)OC)c3ccccc3)CC2)cc1
",2.9211,0.7571034373350001,2.367665396393745
"CSc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1C[NH+](CC(=O)N(C)C)C2
",1.0077,0.781074481778,5.056758211599148
"CC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2
",3.8776,0.812673711892,2.6088946917113858
"CCOc1cc(Br)ccc1C(=O)NC1CCCCC1
",3.9103,0.8807285548720001,1.8357694563450304
"C[C@@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1cccs1
",2.0635,0.902510894989,2.9544348537575384
"COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OCC(N)=O
",0.809,0.7295711240100001,3.3401056373060967
"Cn1c(SCC(=O)NCc2cccc(Cl)c2)nnc1-c1ccccc1Cl
",4.1974,0.598101048175,2.0107490320832024
"CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@@H]1C(=O)NCCc1ccco1
",2.4808,0.7148188209990001,2.9206154472966985
"Cc1ccccc1C1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)O1
",3.40552,0.631539347499,2.1882098321454304
"Cc1nc(-c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cs1
",4.49322,0.666472662393,2.022368228423346
"CO/N=C(/c1ccccc1)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1
",4.8076,0.459406316029,2.7265163177039127
"COc1cccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)c1
",2.3119,0.628853063116,3.21689165515836
"O=C(C[NH+]1CCCCC1)N1c2ccccc2C=Cc2ccccc21
",2.9039,0.8968258180500001,3.4729342124407223
"Cc1nn(CN(C)Cc2nccs2)c(=S)n1Cc1ccccc1
",3.31681,0.631176568247,2.5510607519948127
"CCC[C@H](C)[C@H](O)C(CC)CC
",3.2197,0.6419074116269999,3.2663565989601238
"Cc1cc(C(=O)CN(C)CCOc2ccccc2)c(C)[nH]1
",2.82504,0.790697164307,2.197434493965416
"COc1cc([C@@H](C)NC(=O)Cc2ccc3c(c2)OCCO3)ccc1OC1CCCC1
",4.2077,0.710116980352,2.6798444776628525
"CC[NH+](CC)C1([C@H](O)c2ccco2)CCCC1
",1.5505,0.824085070505,4.4159783066060685
"CCN1C(=O)[C@@](C)(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccccc21
",2.6785,0.744621630206,2.7873691181441487
"O=C(CCC1CC[NH+](C2CSCCSC2)CC1)Nc1ccc(F)c(Cl)c1
",3.3413,0.75625094103,3.6943131817713524
"CCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
",2.0722,0.579925447126,2.2768697143358505
"C[C@@H](NC(=O)c1cccnc1[S-])c1cccc(N2CCCC2=O)c1
",2.6052,0.866813363621,3.0969431147283815
"CC[C@@H]1CC[C@](C#N)([C@H](O)c2cc(Cl)cs2)C1
",4.15498,0.860980082426,4.430817731862579
"Cc1c(Cl)cccc1NC(=O)[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",3.02852,0.636014277181,4.627133527284861
"Cc1ccc(C(=O)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c(O)c1
",2.26532,0.7625896302959999,2.742032161165556
"COc1ccc(-c2nnc([C@H](C)Sc3n[nH]c(=O)n3Cc3ccccc3)o2)cc1
",3.5316,0.4553461187,2.7666449155175066
"CC(C)c1nnc(NC(=O)C[NH+](C)[C@@H](C)c2ccccn2)o1
",0.8024,0.8377996067550001,4.176978511893173
"Cc1cc(NC(=O)[C@H](C)[NH+]2CCC[C@H](c3ccccc3)CC2)on1
",2.16262,0.907150240463,4.269661688303652
"Cc1noc(C)c1CCCNC(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",4.42414,0.7671580819470001,2.733227546532621
"O=C(NCCN1CCCS1(=O)=O)[C@@H]1CCC[NH+]1Cc1ccccc1
",-0.6144,0.7474579702680001,4.334799357347679
"CCCc1nc(CSCc2coc(-c3cccc(F)c3)n2)no1
",4.2496,0.617830002423,2.570818073777508
"Cc1cc2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1
",3.80212,0.452952351108,2.5292953142062355
"C[C@H]1C[NH+](C[C@H](O)[C@H](N)Cc2ccccc2)C[C@@H]1C
",0.08800000000000001,0.724071508876,4.567432955333752
"COCCC[NH2+]Cc1c([O-])on[n+]1C
",-2.3274,0.439143200153,4.9848640176448
"Cc1nn(Cc2cccc(F)c2)c(C)c1I
",3.2919400000000003,0.759656241726,2.137079244579102
"COC(C)(C)CNC(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
",2.5201,0.83480179332,2.4104666207920267
"COc1ccc(C(=O)N2CCC[C@H]2CC(C)=O)cc1O
",1.9845,0.918365640485,2.557619705471636
"Fc1ccc(OCc2nnc(SC/C=C/Cl)o2)cc1
",3.6323,0.7426013455230001,2.533353838629413
"Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)c(C)c1
",4.85536,0.744584776344,2.9301987274701333
"COC(=O)c1c(S(=O)(=O)NC2CC2)sc2c1CCN(Cc1ccc3ccccc3c1)C2
",3.6869,0.557133556623,2.4855266057003007
"Fc1ccc(Cn2cccc2)cc1
",2.6755,0.658259200144,1.8257725435310928
"CCOC(=O)c1ccc(N2C(=S)NC(C)(C)C=C2C)cc1
",3.2402,0.6747551019750001,2.520837952415976
"CC(C)[NH2+]CCCOC(=O)Nc1cccc(C#N)c1
",1.46868,0.76944128567,3.0547638927262586
"COc1ccc2[nH]cc(CCN3C(=O)[C@@H]4N=N[C@H](C)[C@@H]4[C@@H]3c3ccccc3)c2c1
",4.1416,0.6861317915880001,3.94501954290956
"CC(C)OC(=O)[C@@H](C)CNC(=O)/C(C#N)=C\c1ccco1
",1.89048,0.4934588614600001,3.0423523593677224
"COc1ccc(C2(NC(=O)c3cnn(C(C)C)c3)CCCCC2)cc1
",4.062,0.85926261912,2.445363478863534
"COC[C@H](C)N[C@H](C(N)=O)c1ccc(Br)cc1F
",1.7391,0.8457576013070001,3.1498102402191392
"CN(C)c1ccc(-n2cccc2/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2[O-])cc1
",3.7797,0.397129101599,2.9945922977668538
"COc1ccc(NC(C)=O)cc1NC(=O)N(C)Cc1cccc(C#N)c1
",3.18918,0.851184610553,2.059275643309816
"COCc1ccccc1NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
",3.4033,0.508642182289,2.1752973900227968
"Cc1ccc(C)c(OCC(=O)NC[C@@H](c2cccs2)[NH+](C)C)c1
",1.74574,0.8166777146269999,3.433221930431653
"CC[C@@H]1CCCC[C@@]1(O)Cc1nc(C)c(C)s1
",3.63374,0.8687524136370001,3.5984835728271927
"CCN(CC)C(=O)CN1CC[NH+](C2CCC(C)(C)CC2)CC1
",1.0241,0.8325924414939999,3.8077425249042847
"Cc1cc(C)n(C(=O)CC[NH+]2CCCCC2)n1
",0.59904,0.8501761552339999,4.0541223510713245
"O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F)c1ccc(Cl)cc1
",4.598,0.5917219870889999,2.2320032644856127
"CC[C@H](Cc1ccc(C)cc1)NC(=O)c1cccc(Oc2cnccn2)c1
",4.32842,0.651924750708,2.5874840623431794
"CCc1nc(C[NH2+][C@@H]2c3cccc(F)c3CC[C@H]2C)cs1
",3.2316,0.90862206505,4.164850742351701
"Cc1ccc([C@@H](C)NC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)cn1
",0.40862,0.745567805227,4.041010428439446
"CC[C@@H](C)N/C([O-])=C/n1ccc2sccc2c1=O
",1.5673,0.859548573125,3.8276926507574265
"Cc1c(C(=O)N2CCN(CC(=O)NC3CC3)CC2)oc2ccc(Br)cc12
",2.54012,0.824560457907,2.2190263282413216
"Nc1ccc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc1
",0.0592,0.783486338109,2.927637645793657
"C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCC)C1=O
",3.2937,0.42951218296,2.7243660428096814
"COc1ccc(-c2nc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)cs2)cc1
",1.6141,0.539289627771,2.3653553140647414
"COC(=O)[C@@H](NC(=O)CO[C@@H]1CCCC[C@H]1C)c1ccc(F)cc1F
",2.8904,0.790774242022,3.309718916476899
"CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3CCOCC3)c12
",2.8075,0.775149044723,2.5320737202328925
"O=C1CCC[C@H]1[C@@H]1CCCC[NH+]1CCC(F)(F)F
",1.7454,0.829870201551,4.930663413984479
"CCOc1cccc([C@@H](C)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
",3.4918,0.7770246923899999,2.762452474169056
"C[C@H]1[C@@H](C)SCC[NH+]1Cc1cc(Cl)ccc1O
",1.9543,0.8651291958089999,4.821939172124446
"CSc1nnc(CN(C)[C@H]2CCSC2)s1
",2.1973,0.777399536179,3.481984311369072
"CCNc1ncc(C[NH+]2CCC3(CC2)C[C@@H](c2ccccc2)C[NH+](C)C3)cn1
",0.7757,0.7291229033600001,5.41868732474358
"O=C(/C=C/c1cccs1)NCc1nc2ccccc2[nH]1
",2.954,0.716444812572,2.254702496825596
"COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2nccs2)cc1OC
",3.4684800000000005,0.606851115891,2.454443378743065
"COc1ccc(NC(=O)[C@@H](C)SC(C)(C)C)c([N+](=O)[O-])c1
",3.4621,0.6505318543699999,2.74219340463824
"CC(C)c1noc([C@@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1
",1.9115,0.798561559586,3.0981831599772485
"Cc1cccc(OCC[NH+]2CCC[C@@H](c3nnc4ccccn34)C2)c1
",1.87902,0.7779439899930001,4.04474137264919
"O=S(=O)([N-]c1ccc(Oc2ccc(F)cc2)cn1)c1cccnc1
",3.8021,0.681385164328,2.963503038103731
"CCCn1nc(C(=O)NNc2ccccc2[N+](=O)[O-])c2ccccc2c1=O
",2.4716,0.509776607854,2.242671103538425
"C#CCN(Cc1cc(=O)oc2cc(OC)ccc12)[C@@H]1CCS(=O)(=O)C1
",1.4239,0.59829937812,3.161117384019078
"CC(C)(O)CCSc1nnnn1Cc1cccs1
",2.036,0.82628878839,2.6402661047249456
"C[C@H]1CC[C@H](C)[NH+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C1
",-0.4729,0.853789360664,4.5771487360385255
"Cc1cc(C)n(-c2cc(Nc3ccccc3C)nc(C)n2)n1
",3.639580000000001,0.7797676095730001,2.2332151686011485
"CCC1(CC)CN(c2ccc(C(C)=O)cc2)C1
",3.5156,0.722032768184,2.19082410692417
"COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(C)C)c(C)c1
",4.53302,0.810358744237,2.2708330777065786
"CN(C(=O)c1ccc(F)c(F)c1F)c1ccncc1N
",2.3577,0.8603423209729999,2.455364513340156
"COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(OC)c1
",4.5917,0.322015440143,2.2796742184750425
"N#CCCc1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
",4.31078,0.5725766140290001,2.5191431223726384
"CC[C@H]([NH2+]Cc1sccc1C)c1cc(Br)ccc1O
",3.73932,0.829499100174,3.881797007186981
"CCOCC/C([O-])=N/S(=O)(=O)c1ccccc1
",0.5607,0.431195023662,2.7131840941155154
"O=C(NCc1ccccc1CN1CCCC1=O)N[C@@H]1CCCC[C@H]1CO
",2.1593,0.73039020877,3.0326090729216557
"Cn1ncc(/C(N)=N/O)c1NS(=O)(=O)c1cccc(F)c1
",0.4545,0.334118577221,2.5457343086912783
"Cc1ccc2ncc(C(=O)OC[C@@H]3CC(=O)N(C4CC4)C3)c(=O)n2c1
",1.17062,0.789745275056,3.06545628511798
"NS(=O)(=O)c1ccc2c(c1)N(CN1CCCCC1=O)CCC2
",1.0566,0.913438802252,2.473972984978321
"CCNC(=O)C[C@@H](C[NH3+])[NH+]1CCC(C)(CC)CC1
",-0.7819,0.600496846817,5.047314101306878
"CC(C)c1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21
",4.0,0.8339532563429999,3.748119999900517
"COc1ccc(-c2csc(NC(=O)COC(=O)C3CC3)n2)cc1
",2.7104,0.819267244017,1.9182907788909933
"O=C([C@H]1CCOC1)N1CCc2c(ncnc2N2CCOCC2)C1
",0.2344,0.796755220249,3.0690781380108403
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N2CC[C@H](CN3CCOCC3)C2)C1
",1.0589,0.874211646664,4.311341720350839
"CN[C@]1(C#N)CCC[C@H]([NH+](C)CC2CC2)C1
",0.33548,0.736098735921,5.214104966837398
"C[C@H](C(=O)NC(C)(C)C)[S@@](=O)Cc1ccccc1Cl
",2.8919,0.921748456918,3.1145574500594337
"CCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1
",2.9763,0.628122976892,3.1663648048508812
"COc1cc(C[NH+](C)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ccc1O
",2.0626,0.842191347693,3.811828149844733
"CCc1ccc(O)c(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c1
",2.584,0.806171844752,2.096010492576811
"CCNc1ncc(CSc2nccs2)s1
",3.3237,0.818869982528,2.8002995523703493
"CCc1nn(C)cc1CNC(=O)c1ccn2cncc2c1
",1.5602,0.797248786077,2.8716528512014
"COc1ccc(CN(C)C(=O)COc2ccc(C#N)cc2)cc1OC
",2.61288,0.7723490819769999,1.9217066207920297
"CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1
",2.8209,0.541993005708,3.1109104660706985
"Cc1cccc(-c2noc(CN(C)C(=O)Cc3ccccc3)n2)c1
",3.24612,0.7120107084939999,1.982177954491691
"CC[C@@](C)(CO)NC(=O)Nc1cc(F)c(OC)cc1OC
",2.1254,0.754457220131,2.7684596034394406
"COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2cc(Cl)ccc2OC)c1
",4.9138,0.545995906294,2.5044818092855667
"CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cc(C)ccc2C)=N1
",4.05914,0.797364973809,2.6868890831242016
"O=C(/C=C/C1CC1)N[C@H]1CCC[C@@H]1Cc1ccccc1
",3.4802,0.796757163276,3.0336645883985036
"Cc1nc(NCC(C)(C)NC(=O)OC(C)(C)C)c2cc[nH]c2n1
",2.98152,0.797487830172,2.7949040409639085
"CCCOc1cccc(C[NH+]2CC[C@H]3CC[C@@H](C2)N3C)c1
",1.7268,0.8957326064460001,4.964180074606562
"CC[C@H](CNC(=O)C(=O)Nc1cc(F)cc(F)c1)[NH+]1CCc2ccccc2C1
",1.4393,0.686029246839,4.0138702751508415
"Cc1ccnc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c1
",4.26972,0.721440550229,2.133841499642193
"CCOc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(F)c(F)c3)n2)cc1
",3.7869,0.664046548293,2.5471970522696434
"COC(=O)C(C)(C)C(C)(C)NC(=O)C[C@H](O)c1ccc(Cl)cc1
",2.8575,0.774256630147,2.9691797669701163
"COc1ccccc1OCC(=O)Nc1ccc(Cc2nnc(C)o2)cc1
",2.99492,0.6953984792710001,1.9726048740790445
"CC(C)(C)C(=O)NC[C@H]1CCCN(c2ncccc2Cl)C1
",3.1137,0.92081459887,2.6871875401578933
"C[C@@H]1CCCN(C(=O)NCC(C)(C)c2ccncc2)CC1
",3.1908,0.914862885229,2.7154324801390106
"CC(C)c1nccn1-c1cncc([C@@H]2CCC[NH+](CC(=O)N3CCCC3)C2)n1
",1.1704,0.852177881075,4.440954922992453
"NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1
",2.7031,0.499260451052,2.2172697695315176
"CCC(=O)N1CCCN(C(=O)Cc2noc3ccccc23)CC1
",1.8412,0.87242385842,2.200123689057749
"C[NH2+][C@@]1(CO)CCC[C@@H](Oc2ccccc2C)C1
",1.24072,0.8543703926360001,3.998942593160315
"Cc1ccc([C@@H](C)NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)o1
",2.49192,0.6158002474090001,2.8518530639785267
"O=C(C[NH+]1CCN(Cc2ccccc2)CC1)Nc1cccc(C(=O)N2CCCC2)c1
",1.2618,0.767064276309,2.8910051516193107
"Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2ccccc2c1
",4.3661,0.5049798398740001,1.900637548985049
"COC(=O)[C@@]1(NC(C)C)CCC[C@@H]([NH+]2C[C@@H](C)[C@H](C)C2)C1
",1.0095,0.7719143564300001,5.17380208797435
"C[NH+]1CCC(NC(=O)N2CCC([NH+]3CCCC3)CC2)CC1
",-1.4838,0.604998666446,4.857388639347682
"COc1ccc(-c2n[nH]cc2C(=O)N[C@@H](C)c2ccccc2)cc1
",3.5763,0.736145072192,2.625604102334126
"CCCCc1noc([C@H]([NH3+])CCCC)n1
",1.8854,0.7548012685719999,3.6152735523606383
"CC(C)CCNC(=O)C1C[C@H](C)O[C@H](C)C1
",2.3523,0.8011143333230001,3.241893794289018
"COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC1CC1
",2.40774,0.914118178361,2.3209410494944493
"Cc1ccccc1-n1cccc1/C=C1\NC(=O)N(c2cccc(Cl)c2)C1=O
",4.53642,0.514360136703,2.40781727052933
"CCc1cc(CNC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)on1
",1.6077,0.7975500244329999,2.182251403301155
"C[C@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1
",2.3589,0.8708270735879999,3.3766495012830036
"CC(C)C[C@H](C)CC(=O)OCC(N)=O
",1.0872,0.662460490903,2.6980451950730338
"C[C@@H]1OCC[C@H]1C(=O)Nc1cc(C(=O)N(C)C)ccn1
",1.1469,0.910663389474,3.2408297005277524
"CSCc1ccnc(N[C@H]2CCc3cc(F)ccc32)c1
",4.1831,0.87733678829,2.8348196620667654
"N#Cc1ccc(C(=O)NC2(c3ccc(Br)cc3)CC2)cc1
",3.73988,0.8980155271610001,2.1246412736264344
"Cc1sc2nc(S[C@H](C)C(=O)Nc3ccccc3C#N)n(C)c(=O)c2c1C
",3.60282,0.522301136113,2.802931319659669
"Cn1nccc1CNC(=O)NC1(c2cccc(Cl)c2)CC1
",2.562,0.90986665226,2.5134999437698475
"C[C@H]1[C@H](C)CCN1C(=O)C1=Cc2cc(F)ccc2OC1
",2.8584,0.782598274818,3.3504490711571235
"c1cnc([C@H](CC2CCCCC2)[NH2+]C[C@H]2CCCN(c3ncccn3)C2)nc1
",2.7581,0.7940316665,3.9510166446041737
"CCOc1ccc(CNC(=O)c2cc(=O)c3ccc(OC)cc3o2)cc1
",3.1303,0.726801292437,1.9647928990270689
"Cc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2nc(-c3ccco3)nc2n1
",3.67272,0.51369031724,2.4935015409103176
"Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1C
",3.99854,0.419348370258,3.8502282859503225
"CN(CCS(C)(=O)=O)c1ncc(C[NH2+]C(C)(C)C)s1
",0.4858,0.8472046585009999,3.7423790973706716
"CCN(CC)CCC/N=C/C1=C([O-])CC(C)(C)CC1=O
",1.7926,0.5309517136949999,3.4048696415452837
"O=c1c([C@@H]2[NH+]=C(c3ccc4c(c3)OCO4)NO2)c[nH]c2ccccc12
",0.3176,0.641786821569,3.760299213540908
"COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C
",4.58144,0.503465659604,3.6232391694563386
"CC[C@@H](NC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(C)nn(C)c1C
",3.18814,0.854128021049,3.588398618668436
"COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1
",1.3695,0.852994019682,1.850730502914992
"CCOC(=O)[C@H]1Sc2nc([S-])sc2[C@H](c2ccccc2)[C@@H]1C(=O)OCC
",3.3975,0.543834544635,4.143172828351903
"O=C(NCc1ccc(N2CCOCC2)cc1)Nc1cncc2ccccc12
",3.3931,0.731847157652,2.099488846453406
"COc1cccc(CNC(=O)Nc2cnc3ccccc3c2)c1
",3.5651,0.755585611037,1.7983659497820987
"CC(=O)c1ccc(NC(=O)N[C@H]2CCOC3(CCCC3)C2)cc1C
",3.81092,0.802810107584,3.3557712987699126
"O=C(c1ccc(N2CCCC2)nn1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",2.0475,0.660890083683,2.446736198508816
"Cc1noc(CCNC(=O)c2cccc(C#N)c2)n1
",1.2222,0.898210076568,2.126218174293749
"COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1
",3.3634,0.637311748814,2.11906655147863
"CC(C)(C)Oc1cc(CNC(=O)N2CCC2)ccn1
",2.1742,0.91191486746,2.2605107778440434
"CS(=O)(=O)N1CC(OCc2ccccc2F)C1
",0.9861,0.821233778851,2.135364240703433
"Cc1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)sc2c1
",2.36722,0.693261665406,3.1382542075825564
"CCCN1C(N)=[NH+]C[C@H]1c1ccc(F)cc1C
",0.29612,0.810807716622,3.829234464543875
"O=C(Nc1ccccc1/C=C/c1ccc2cccc(O)c2n1)c1cc[nH]n1
",4.0862,0.494503808347,2.7610252802411366
"CC(=O)NC[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)C1
",1.7514,0.7421290810240001,4.166087896877686
"Cc1cccc(NC(=O)NNC(=O)Nc2ccccc2)c1
",2.85322,0.634805635061,1.7371890050475542
"CC(C)N(CCC#N)C(=O)c1csc(-c2ccccc2)n1
",3.57438,0.826936019855,2.257594859024086
"C[C@@H]1CCC[C@H](NS(=O)(=O)/C=C/c2ccccc2)[C@@H]1C
",3.4014,0.906062170145,3.1877139701971884
"C[NH+](C)CCCNc1cc(Cl)c(Cl)cc1N
",1.5221,0.56202188983,3.454932017387687
"Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1nc2ccc(F)cc2s1
",4.36374,0.471458649985,2.233711390816508
"O=C(Oc1ccc2c(c1)OCO2)C1(c2ccccc2)CCOCC1
",3.0691,0.633179821099,2.3239394128740933
"CCS[C@H]1CCC[C@@H](NC(=O)N(C)Cc2csc([C@@H](C)OC)n2)C1
",4.0562,0.756576158065,3.896335386701296
"CC[S@@](=O)c1ccccc1C(=O)NCCc1ccccc1
",2.7866,0.8861575568790001,2.4314582298130656
"CC(C)c1nc(C(=O)Nc2ccc3c(c2)OCCO3)n[nH]1
",1.9516,0.905783716221,2.4958636204321696
"CCc1c(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cnn1-c1ccccn1
",4.84462,0.364526226233,2.3478349385768635
"Cc1ccc(-c2n[nH]c(CNC(=O)NCc3ccccc3)n2)cc1
",2.77952,0.671559008847,2.001129067726282
"N#CCCCC[NH+]1CC2(CCCCC2)C1
",1.52928,0.702304614107,4.3965098927644215
"O=C(Cc1coc(-c2cccs2)n1)N1CCOC[C@@H]1C1CC1
",2.583,0.8671400487049999,3.1442372454138083
"O=S(=O)(Oc1ccccc1C(F)(F)F)c1cc(F)ccc1Cl
",4.2656,0.585740710537,2.164820619246731
"Cc1c(C(=O)N[C@H](C)c2ccncc2)nnn1-c1cccc([N+](=O)[O-])c1
",2.36992,0.556913506281,2.753728556168056
"CCCn1cc(C(=O)c2ncc(Cl)cc2Cl)cn1
",3.2259,0.797152974901,2.4990074259919144
"C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(-n2cncn2)cc1
",3.5508,0.768244246751,2.4936621192532678
"C[C@@H](CNC(=O)Cn1ncn2nc(-c3ccco3)cc2c1=O)c1ccccc1
",2.0709,0.5575089076449999,2.966002923274329
"O=C([C@@H]1CN(C(=O)c2ccccc2Cl)c2ccccc2O1)N1CCOCC1
",2.6066,0.7934167406270001,2.6394373167810485
"Cc1nc(C)c(CNCC2(c3ccc(F)cc3F)CC2)s1
",3.85954,0.8781196077079999,2.607437519636413
"C[C@@H](O)C[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2O1
",1.7519999999999998,0.920910024919,3.321807767189669
"CC(C)(C)CNC(=O)NCCc1csc(N2CCCC2)n1
",2.6311,0.875937941528,2.4040284965729786
"C[C@H]([NH3+])C(C)(C)c1ccc(Br)cc1
",2.3571,0.826128148685,3.2742966670820315
"C=CCNC(=O)NC(=O)[C@@H](C)Sc1nccn1-c1cc(C)cc(C)c1
",2.9815400000000003,0.6086570376199999,2.9464827351896457
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc([N+](=O)[O-])ccc1F
",2.8233,0.6671733427409999,1.9096035092375703
"CN1C(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(Br)cc2)[C@H]1c1cccnc1
",3.4575,0.7737372199860001,3.2448230837575536
"CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc(O)cc1)CC2
",2.3973,0.690980560248,4.007513674418952
"CC[C@H]1C[NH2+]C(C)(C)CN1CCc1ccccc1C
",1.97372,0.883024751409,3.703262609509189
"[NH3+][C@H](CO)c1ccc(Cl)c(C(=O)[O-])c1
",-1.0212,0.7110552772509999,4.142518791746631
"C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)N1CC[NH+](C)CC1
",0.5797,0.611908854963,3.971022493722183
"C[NH+]1CCN(c2ccc(C(=O)N3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)cc2)CC1
",-1.1306,0.779853712072,4.3165868432061645
"Cc1ccc(N2CCC[C@H](NC(=O)c3cnn(CC(C)C)c3C3CC3)C2=O)cc1
",3.65032,0.7916679205149999,2.9328791035516946
"CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1
",4.29714,0.561517715888,2.72050540664006
"C[C@H](Cc1ccccc1F)C(=O)N[C@H]1CCS(=O)(=O)C1
",1.3076,0.921754906881,2.9463345956326474
"COCCc1ncc(C[NH+]2CCCN(c3ccc(OC)cc3)CC2)cn1
",0.9693,0.811831232013,3.7545572567392953
"O=C(CSc1ncn[nH]1)NCCOc1cccc(Cl)c1
",1.7454,0.605719553727,2.1857874134285726
"NC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)cc2)sc2c1CCCC2
",3.2838,0.689921898395,2.129834336671248
"CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccco2)CC1
",3.39774,0.7695825232100001,2.6393684250878082
"CCS(=O)(=O)NCCSc1cc(C)c2ccccc2n1
",2.57462,0.656381110335,2.313100410776052
"C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1cccc(S(N)(=O)=O)c1
",2.878,0.792952878944,2.467878532252035
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2cccnc2OCC)C1
",2.6373,0.8201872897470001,2.8819727537005715
"C[C@H](O)CCNC(=O)c1coc(COc2ccc3ncccc3c2)n1
",2.3025,0.6853582026170001,2.7920273840190792
"CC(C)N(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccccc2F)cc1
",2.9052,0.768881232966,1.9875055458016888
"COc1cc(NC(=O)N2CCC[C@H](C)[C@@H]2CO)ccc1Br
",3.0824,0.863421897496,3.0532271614498456
"O=S(=O)(NC[C@@H](CCO)c1ccccc1)c1cc(F)c(F)cc1F
",2.5484,0.745516163116,2.7473694413429435
"COc1cn(-c2ccccc2)nc1C(=O)N[C@@H](C)C(N)=O
",0.4845,0.852741934877,2.5173191051446318
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1
",2.1037,0.568668920003,2.848146073896533
"COc1ccc(C)cc1Nc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
",3.96482,0.335244860974,2.3865245821887395
"CCc1ncc(C[NH+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1
",-0.006,0.6926307950139999,5.187308291287783
"Cc1csc(C2=C(N)N(c3ccccc3C(C)C)CC2=O)n1
",3.29152,0.928164019823,2.5807463080064292
"Cc1csc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)o3)n2N)n1
",1.83504,0.241327706085,2.7452182628524344
"Cn1cc[nH+]c1CN1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cccnc4)cn3)cc2)CC1
",1.6302,0.464508611356,3.0823565967259787
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N[C@@H](c2ccc(C)cc2)C2CC2)C1
",3.82512,0.782937674319,3.7202666267957447
"CCc1cc(OCC(C)(C)C[NH2+]C2CC2)ccc1Cl
",3.0332,0.8082030584250001,3.3151323754771798
"CN(CCS(C)(=O)=O)CC(=O)c1ccc2c(c1)CCC2
",1.3344,0.7513614382889999,2.299586564622208
"Cc1cccc([C@@H]2CCCN2C(=O)Nc2cccnc2Cl)c1
",4.41242,0.798468886991,2.507441812721501
"O=C(N[C@H](Cn1cncn1)c1ccccc1)[C@@H]1SCCc2ccccc21
",3.1662,0.744760594022,3.3770319460485267
"CCS[C@@H]1CC[C@H](NC(=O)c2n[nH]c(=O)[nH]2)C1
",0.502,0.74618088566,3.8893104345293192
"Cn1c([O-])c(C(c2ccccc2)c2ccccc2)c(=O)n(C)c1=S
",2.70709,0.6874649403409999,2.6903308522104545
"C[C@@H](CC[NH3+])CCC(=O)N[C@H]1CCCCC1(C)C
",2.1197,0.75311649832,3.9476404599993593
"Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1
",4.33062,0.516365126742,2.2587279521084302
"COc1ccc(F)c(NC(=O)c2ccc3[nH]c(=S)oc3c2)c1
",3.89039,0.695514084974,2.26517521822894
"c1cncc(-c2n[nH]cc2C[NH2+]C[C@H]([C@@H]2CCOC2)N2CCOCC2)c1
",0.2724,0.760487584289,4.368608623217513
"CN1CCO[C@H](COc2ccc(C#CCCCl)c(F)c2)C1
",2.5155,0.628967164602,3.169802075966913
"CCOCc1ccc(NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)cc1
",4.681,0.5705779231920001,2.2489328158669863
"Cc1cc(C)c(C)c(OCc2ccc([N+](=O)[O-])c(N)c2)c1
",3.68126,0.513596938511,2.139697061727716
"CCc1cnc(CCNC(=O)N2CCCN(C(C)=O)CC2)s1
",1.5118,0.921611725583,2.409787128898916
"C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2=CCCCC2)C2CC2)C1=O
",2.6312,0.750403576431,3.2415349317118483
"CN1C(=O)[C@@H](/C(N)=[NH+]\NC(=O)c2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12
",0.1399,0.41183855996,4.7720775854413615
"COc1ccc(OC)c([C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1
",4.6685,0.4931190415290001,2.9537071287648033
"Cc1ccc(O[C@H](C)CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
",3.33092,0.7499861810770001,2.9399468345685285
"Cc1cccc2c1[C@H](C)C[C@H]2[NH2+]Cc1cn(C)nc1C(F)(F)F
",3.0592200000000003,0.914256519294,4.336991180607652
"Cc1nc(-c2cc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)n(C)c2)cs1
",2.03772,0.717201404023,3.3516947241498425
"CCNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1
",2.068,0.8039604388320001,1.7711914091587069
"CC[NH2+][C@H](CC)c1ccn(Cc2ccc(OC)c(F)c2)c1
",2.7185,0.831222601311,3.732390237635753
"CCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N[C@H]1CCCC[C@@H]1C
",2.5375,0.857500012898,3.5985577491320764
"O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCC[C@H](c2nnc3ccccn23)C1
",3.73649,0.496180171862,3.096438642119088
"CC(=O)C[C@@H](C)[NH+](CC(C)C)C1CCCC1
",1.8375,0.737958777262,4.667182556122961
"COc1ccc(CNC(=O)[C@@H]2CCO[C@@H]2C)cc1C
",2.04482,0.908246286033,2.958424091568869
"CC(C)c1nn(C)c(Cl)c1C(=O)Nc1ccc([S@@](C)=O)cc1
",3.1866,0.916399094499,2.9892480708701314
"O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccc(F)cc1
",5.0928,0.6009697846809999,1.6116373896715608
"O=C(CSc1cn[nH]n1)N[C@H]1Nc2ccc([N+](=O)[O-])cc2S1
",1.4226,0.428791677331,3.6734528017324894
"CN(CC(N)=S)[C@@H]1CCO[C@]2(CCSC2)C1
",1.259,0.7825601082800001,4.739828668187224
"COCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3[nH+]ccn3C)[C@@H]2CO)cc1
",-0.1149,0.708256759965,4.228101823349478
"O=C(CN1C(=O)CNC1=O)N[C@H]1CN(Cc2[nH]cc[nH+]2)C[C@@H]1C1CC1
",-1.2928,0.586971625669,4.492004609450455
"Cc1nc(C2CC[NH+](Cc3cc(C)n(Cc4ccco4)c3C)CC2)no1
",2.40016,0.7636411532870001,3.7636122586944296
"FC(F)(F)c1ccc(-n2cc(NCc3[nH]cc[nH+]3)cn2)cc1
",2.6454,0.7754869486489999,3.4314398407032405
"Cc1ccc([C@@H](C)Nc2ccc(NC(N)=O)cc2)cc1F
",3.79782,0.776106491953,2.3109899274257977
"C[C@@]1(C(=O)OCc2nc(C3CC3)cs2)CC1(Cl)Cl
",3.6476,0.6128465275289999,3.350799266142043
"N#Cc1nc(-c2ccccc2)oc1N1CC[NH+](CCc2ccccn2)CC1
",1.55588,0.754527306741,3.413355577222637
"CC[NH2+]Cc1cncc(O[C@@H]2CCCC[C@H]2C)n1
",1.5174,0.8698960394040001,4.254964973946951
"CCOc1ccc2[nH]c([C@H]3Cc4ccccc4S3)nc2n1
",3.7461,0.776554598475,3.214433291847806
"Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)N2C
",3.32914,0.789865286215,3.1722051116823256
"COc1ccc(-c2nn(C[NH+]3CCC(c4nc5ccccc5o4)CC3)c(=S)n2C)cc1
",3.1878900000000003,0.479946705007,3.415431395910089
"O=[N+]([O-])c1cccc2oc(NC[C@@H]3CCCC[C@H]3O)nc12
",2.699,0.660098194171,3.3583284346593927
"C[C@@H]1C[C@@]2(CS1)CC(=O)NC(=O)[C@@H]2c1ccc(F)cc1
",2.4676,0.808598452403,4.348164568589073
"Cc1cnc(-c2cccc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)c2)o1
",3.9277,0.729985405502,2.6644936830441424
"Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(=O)Nc2ccccc21
",2.4042,0.908203683504,2.333620863691511
"O[C@H]1CCCN(c2cc(-c3ccccc3)nc3ncnn23)C1
",1.7524,0.785824755979,2.8231106884611457
"Cc1ccc(C(=O)[O-])cc1N1CC(C)C1
",0.81462,0.727343985643,2.6329665803423783
"C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)C1=c3ccccc3=[NH+][C@@H]12
",1.0002,0.629472382257,4.2348346439948585
"CSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccccc21
",2.8699,0.637786537074,3.813975104986589
"CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1C
",2.0154400000000003,0.746415906892,2.424927566386737
"COc1ccc(-c2nc(NCCSC)sc2C)cc1OC
",3.91062,0.756345511578,2.2340657847085708
"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Oc1ccc2nccnc2c1
",2.8232,0.309934833764,2.3142767306821383
"Cc1noc([C@@H](OC(=O)CCn2ccccc2=O)c2ccccc2)n1
",2.26262,0.641657029093,2.9182331532498478
"C[C@H]1CCC[C@@](CNc2cc(-n3ccnc3)ncn2)([NH+](C)C)C1
",1.1676,0.880286758133,4.388189482305951
"CCn1ccc2c(ccn2CC(=O)Nc2c(C)cccc2C)c1=O
",3.07844,0.792308542465,2.1961306225893296
"C/C(=C/C(=O)N1CCN(Cc2ccco2)CC1)c1ccc(F)cc1F
",3.3055,0.783318521948,2.332647985905787
"COc1cccc([C@H](CO)Nc2ccc(-n3ccc(C)n3)nn2)c1
",2.12482,0.7247241457250001,2.9355051056786077
"Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
",3.68502,0.391141652292,2.3561549092064418
"CCn1c(COC(=O)c2nn(C)c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21
",1.9104,0.398483749203,2.495040538212997
"O=C(Nc1cccc(-n2cnnc2)c1)[C@@H]1C[C@@H]1c1ccccc1Cl
",3.6629,0.7681774169050001,3.011039596239221
"C[S@](=O)CCNC(=O)c1cnc(Oc2ccccc2)cn1
",1.3772,0.8809670657879999,2.8323459221207603
"C=CC[C@@]1(Cl)C([O-])=C(Cl)/C(=N\CCO)C1(OC)OC
",0.7868,0.454397578374,4.843419706751568
"Cc1cc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c2ccccc2n1
",2.66004,0.746365906253,2.8709089922715503
"O=[N+]([O-])c1cc(NC2CCSCC2)ccc1Br
",3.6648,0.664268506185,2.502551197225172
"Fc1ccc(CNC[C@@H](c2cccs2)[NH+]2CCCC2)cc1
",2.3968,0.837950824168,3.860999544949543
"Cc1ccc(C)c(C[S@@](=O)[C@@H](C)c2ccccc2)c1
",4.31334,0.776540551778,2.9817796793772864
"Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)NCc2ccccc2)cc1
",4.98442,0.464355218365,1.988079208591268
"CCOc1ccc(C2=CCN(C(=O)NCC3(OC)CCOCC3)CC2)cc1
",3.0796,0.821232646983,2.7482407547374312
"CC(C)(C)[S@@](=O)CCNC(=O)Cc1cc(F)ccc1F
",2.1707,0.908894914938,2.951371261085832
"NC(=O)c1ccccc1OCC#CCNC(=O)CCC1CCCCC1
",2.6444,0.7449238240170001,2.372914697715103
"CCCCS(=O)(=O)N[C@@H](C)c1cc(C)oc1C
",2.67694,0.8506422071459999,2.8510834989137614
"Cc1nc(NCCn2nc(C)nc2C)c2ccsc2n1
",2.32016,0.798748732285,2.6835481840554056
"C[C@H]([NH2+][C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cc2cc(Cl)ccc2o1
",1.9203,0.895278706971,5.513352257421245
"CC[C@@H](C)NC(=O)N[C@H](CCSC)c1nnc2ccccn12
",2.6212,0.819623802692,3.2349602309673324
"CNC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1
",3.6487,0.556018505595,1.9362697270669431
"Cc1ccc2nc(CSCC(=O)N3CCC(Cc4ccccc4)CC3)cc(=O)n2c1
",3.71742,0.591604291519,2.3989090460007905
"CCCC[C@H]1S/C(=N/N=C/c2ccco2)N(Cc2ccc(F)cc2)C1=O
",4.4430000000000005,0.5094146822160001,3.086578714229173
"Cc1ccc(C)c(OCC(=O)NNC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1
",3.34064,0.727853777877,2.171649246661307
"COc1cccc2ccc(C[NH+]3CCN(c4nc(C)cnc4C)CC3)nc12
",1.55534,0.768377054199,3.4909395713054776
"CCN1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(C)cc4)ccc3[nH+]2)CC1
",3.43014,0.651348172053,2.9134926405081885
"C[C@@H]([NH3+])[C@H](c1ccccc1Br)N(C)[C@H](C)Cc1cccs1
",3.7451,0.803421526136,3.874682388265581
"CCCn1cc([C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21
",4.40682,0.628868113155,2.734035055185513
"CC[NH+]1CCC[C@H]1CN(C)C(=O)c1cc(NN)ccn1
",-0.4936,0.521305375409,4.566905389838444
"O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCC[NH+](C2CCSCC2)C1
",3.9639,0.577697924191,4.062724724234215
"COCCn1c(SCC#N)nnc1-c1ccc(OC)cc1
",2.21578,0.732248992483,2.2046120819706316
"Cn1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c1=O
",1.76,0.8705210035809999,3.908637422781839
"C[C@@H]1CN(c2ccc(C[NH3+])cc2)C[C@H]1C
",1.5207,0.786873196508,3.632944965998174
"O=C([O-])c1ccc2nc(-n3cccc3)sc2c1
",1.4505,0.691027500985,2.7617818094700706
"CCN1CCO[C@H](C(=O)N2CCN(c3cc(OC)cc[nH+]3)CC2)C1
",-0.1214,0.79166897508,3.73132584146456
"CCCn1cc(C(=O)N2CCC(O)(c3ccc(C)cn3)CC2)c(C)n1
",2.4287400000000003,0.926130743757,2.6612336537590604
"CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)NC(=O)N1
",3.8629,0.7059508809559999,2.5690356788861384
"CCOC(=O)c1c(CSc2ncn[nH]2)nc2ccccc2c1-c1ccccc1
",4.4889,0.3691063434699999,2.378309983687052
"C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1
",4.0357,0.7713983309260001,2.506085084280592
"CC[C@H]([NH2+][C@@H](C)[C@H](O)Cc1ccccc1)C(C)C
",1.9765,0.766690633696,4.004644173796096
"CC[C@@H](NC(=O)N(C)[C@@H](C)Cc1ccsc1)c1ccncc1
",3.8668,0.850689768012,3.2541237545405335
"C[C@@H](C[NH+]1CCCCC1)NC(=O)c1ccc(Br)cc1Cl
",2.2896,0.8500287051790001,3.9174290311459616
"CC(C)(C)[C@H](C#N)NC(=O)c1ccnc(OC2CCC2)c1
",2.68098,0.91965875077,3.155521590136953
"CCc1ccc(C(=O)Nc2ccc(Cl)c(C[S@](C)=O)c2)o1
",3.6262,0.889301004399,2.8470103518289815
"CCc1ccc(-c2ccc(N3CCC(C(=O)[O-])CC3)nn2)cc1
",1.6723,0.866052605759,2.4083341785682406
"CC1=C(C(=O)OC(C)C)[C@@H](C)N=C1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2
",2.4557,0.774253971435,3.682092237432398
"O=S(=O)(c1ccccc1N1CC[NH+](CCCO)CC1)C(F)(F)F
",0.0674,0.808022108063,3.6421441685782288
"CC(C)[C@@H](C[NH+](C)C)NCc1ccc(C2CC2)cc1
",1.8227,0.770544297456,3.4950540854497936
"CCC[C@@H](CC)n1c([C@H](C)Cl)nc2c(C)ccnc21
",4.7907199999999985,0.70439959435,3.458770384970677
"N#Cc1csc(CN2CCS[C@H]3CCCC[C@@H]32)c1
",3.4797800000000003,0.8102932042100001,3.739873883179952
"COc1ccccc1S(=O)(=O)N[C@H](C)c1cc2ccccc2o1
",3.4809,0.759883539366,2.469279293597335
"COc1ccccc1N1C[C@H](C(=O)N(C(C)C)C2CCC2)CC1=O
",2.8376,0.82815513066,2.705692518266021
"O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2)Nc1cc(F)ccc1F
",2.9636,0.544185713047,2.5071002463854573
"C[C@H](NCc1ccc(F)c(CO)c1)c1nccs1
",2.6253,0.8713812523019999,2.7567890851465666
"Cc1ccccc1-n1nc2c(c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl)CS(=O)(=O)C2
",3.42302,0.473347734882,2.6355453951107566
"Cc1ccccc1COc1cccc(CC(=O)N(C)Cc2nccs2)c1
",4.23162,0.603107533114,2.173556874079045
"CN(C)c1ccc(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc1
",3.3317,0.626736433994,1.9050097270669413
"N#Cc1ccc(CNC(=O)N2CCCCC[C@@H]2c2ccco2)cc1
",3.978180000000001,0.896314218848,2.6321497210632234
"CNC(=O)CC[NH+](C)Cc1ccccc1
",-0.1626,0.712971576419,3.7030878380749233
"Cc1ccc2c(c1)c1c(n2Cc2ccccc2)CC[NH+](C)C1
",2.56882,0.7415363777689999,3.4696391684907315
"NC(=O)[C@H]1COCCN1C(=O)c1csc(-c2ccoc2)n1
",0.7294,0.916372998162,3.158376691351528
"CCC(CC)C(=O)N1CCC(NC(=O)N[C@H]2CCCC[C@@H]2CO)CC1
",2.2639,0.6864338733650001,3.160505940513758
"CN(C)C(=O)c1ccc(N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)nc1
",3.2914,0.750134288125,2.9935277435052723
"CC[C@H](C)NC(=O)Cn1cnc2c(sc3ccccc32)c1=O
",2.5259,0.80318202927,2.6867405720267112
"O=C(NC[C@H](O)c1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1
",2.4159,0.876746220902,2.3865413060125764
"O=C(CCn1cncn1)Nc1ccnn1Cc1ccccc1
",1.5517,0.755304442834,2.191437440026993
"Cc1nc(Cl)sc1C(=O)N[C@H](Cc1ccccc1)C1CC1
",3.85602,0.8797989417309999,2.7340473432420103
"CC(C)[C@@H](CCC(=O)[O-])CC[NH+]1CC2(CC2)C1
",-0.1425,0.693053193558,5.396851185217733
"CCCC1=NC(SCC(=O)Nc2cc(C(C)(C)C)no2)=NC(=O)C1
",3.1712,0.86694288767,3.270905531262746
"Cc1cc(-c2noc([C@H](C)N(C)Cc3nccn3C(F)F)n2)ccc1F
",3.96872,0.638663185743,3.2282440988445584
"CCO[C@@H]1CCC[NH+](CC(=O)NC(=O)Nc2ccc(C)c(C)c2)C1
",1.03534,0.7636067718999999,4.020047767470974
"CC(=O)N(Cc1ccc(NC(=O)[C@@H]2CCCC[NH+]2C)cc1)C1CC1
",1.2032,0.862820428894,3.887711602143765
"CC(C)CC(=O)Nc1cccc(CNC(=O)Nc2ccccc2N(C)C)c1
",4.0589,0.664669879627,2.0251727310687913
"COc1cccc(NC(=O)[C@H]2COC3(CCN(C(=O)c4ccco4)CC3)N2C(=O)c2ccccc2)c1
",3.4004,0.577888888237,3.392667541242848
"C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
",3.7392,0.6706598687740001,2.1505941714576284
"C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)C2=c3ccccc3=[NH+]C2)C1=O
",-0.1058,0.703240921343,3.789779254635276
"O=C([O-])c1cnccc1-c1cccc(C(F)(F)F)c1
",2.1309,0.839378613425,2.478356044116234
"O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-c2ccccn2)nc2ccccc12
",4.3857,0.517680172404,2.0775319644719623
"CC1(C)C(C[NH2+]Cc2cncnc2)C1(C)C
",1.2222,0.8387986357580001,3.8926797812517315
"CSc1sc(C#N)c(N)c1-[n+]1ccccc1
",2.20058,0.656438428394,3.4489423215021784
"CCOC(=O)[C@@H](C)NC(=O)C[C@@H]1CCCCO1
",1.0134,0.742200490008,2.8275238346929843
"C[C@H](Nc1ccc(NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)cc1)c1ccccc1
",4.0567,0.736994986619,2.775558128120656
"C[C@H]1OCC[C@@H]1N[C@H](c1cccnc1)c1cccc(C(F)(F)F)c1
",3.9568,0.8862405106110001,3.488091660760864
"O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccco1
",2.4762,0.407425908891,2.7387605663867376
"COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)c1
",1.3605,0.802785754135,2.1018101723643365
"O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCCc1nnc2n1CCC2
",-0.3099,0.597563834736,4.4216026173869105
"COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(F)cc2)c1
",3.3233,0.909660864076,2.505223872313392
"C/C(=N/NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)OCCO2
",2.5267,0.503612835923,2.5063127847690883
"O=C(c1cccc(F)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2)CC1
",3.7155,0.6582114862489999,2.120024262180566
"CCCCN(C)S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1
",3.1688,0.707213586124,2.5062775377178284
"O=C1N=C2NC3=C(C(=O)CCC3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1
",1.5532,0.617507816165,3.747227306852108
"O=C1N=C([O-])N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
",3.41,0.182669859355,2.7854797338976915
"CC(=O)Oc1cc2c(cc1Cl)[C@]1(C[C@H](c3ccccc3)O2)CC(C)(C)NC(=S)N1
",4.6308,0.393028576914,4.200291439146441
"CCn1c(NS(=O)(=O)c2cnn(C)c2)nc2cc(Cl)ccc21
",2.2439,0.7918303307889999,2.4680817430631747
"COc1cccc(C(=O)Oc2cccc(-n3cccn3)c2)c1F
",3.2392,0.539343882705,2.1518027100367707
"CS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",0.9713,0.803962335272,2.086082522028057
"CC[C@@H](CCO)CNc1cc[nH+]c2ccccc12
",2.4744,0.820341994026,3.9414176093373086
"C=CCCC(=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",2.6259,0.8382630753389999,2.7470383718053006
"O=C(NCC[C@H]1CNc2ccccc21)N1CCOCC1
",1.6276,0.888828300466,2.8326402483186186
"CC[C@H]1CN(Cc2ccc(OCC(F)(F)F)c(OC)c2)C[C@H](C)O1
",3.6356,0.7657191885279999,3.069206988846614
"C[C@H]1Oc2ccc(NC(=O)C3=NN(C)C(=O)CC3)cc2NC1=O
",0.9527,0.860548160316,3.0147825073547296
"Cc1n[nH]c(C)c1-c1nc2c([nH]1)CC(C)(C)CNC2=O
",1.7287400000000002,0.744888975728,3.232787124062765
"CCn1cc(-c2cc(C(F)(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cn1
",5.5852,0.396856600547,2.7050547556297566
"C[C@@H](NC(=O)c1ccc(F)c(F)c1F)C(N)=S
",1.5083,0.64714265818,2.7787060163962782
"CC(=O)NC[C@H]1CCCN(C(=O)N[C@H](c2ccc(Cl)cc2)[C@@H]2C[C@H]2C)C1
",3.5948,0.802574934701,3.4255206493135333
"O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccc(F)cc1
",1.9098,0.844882357369,1.8619729254007744
"C[C@H]1C[C@@H](C)CN(C(=O)CN2C(=O)COc3ccccc32)C1
",1.9165,0.843384280122,2.9160922408928904
"CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC
",4.79672,0.698595854114,3.0988478185289217
"C=CCS(=O)(=O)/N=C(\[O-])[C@@H](C)Oc1cccc(Br)c1
",1.491,0.448047953905,3.7106017881995315
"CCC[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.1086,0.639488308251,2.4430511892189664
"O=C(c1cnsn1)N1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1
",3.2391,0.7064055322949999,2.989973279747127
"CCSc1cncc(Sc2nnc([C@H]3CCC[NH2+]C3)n2C(C)C)n1
",2.353,0.7931364256029999,4.374529854842487
"CC(C)[C@@H]1CCC[C@H]([NH+](CC2CC[NH2+]CC2)C2CC2)CC1
",1.612,0.7253757646719999,5.634221300732426
"Cc1cc(C(=O)NCCn2ccc3ccc(F)cc32)c2c(C)nn(C)c2n1
",3.10894,0.596616556108,2.4284117917975365
"Cc1cccc(C(=O)N2CCN(c3c(N)cccc3Cl)CC2)c1
",3.19302,0.8480767526440001,1.9530424948673255
"COc1ccc(-c2nc(CC(=O)Nc3ccc(C)cc3Br)cs2)cc1OC
",5.07942,0.549701505189,2.0833893221619064
"Cc1cccc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c12
",2.49362,0.724451598391,2.24073082596804
"C[C@@H]1Cc2cc(S(=O)(=O)NCc3ccco3)ccc2N1
",2.1146,0.908677453494,2.850375141614439
"NC(=O)CCc1ccc(N)cc1
",0.6867,0.656413421923,1.6729709320372077
"COc1ccc([C@@H](NC2CC[NH+](C)CC2)c2ccccc2OC)cc1
",2.0599,0.847918539817,3.4871869994036944
"C[C@H](COc1ccc(F)cc1)NC(=O)c1[nH]nc(C2CC2)c1Cl
",3.2769,0.8354410482369999,2.9337284208162693
"CCc1nsc(NC2CN(C(=O)OC(C)(C)C)C2)n1
",2.1317,0.924080001007,2.654283332664788
"CC[C@@H](C)[C@@](C)(O)C[NH2+][C@@H](C)c1ccc(S(N)(=O)=O)cc1
",0.7555,0.704219837307,4.2027624895436135
"Cc1cccc(CC(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1
",0.97652,0.7570226811920001,3.7226303854269553
"CCOCC[NH+](C)Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S
",1.7801900000000002,0.620278695395,3.82351419607585
"C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1Cc1cn(C)nc1-c1ccncc1
",3.8326,0.6853058393970001,3.55442381965307
"Cc1c(Cl)cccc1NC(=O)c1ncccc1OCC(F)(F)F
",4.23682,0.866062840317,2.1598848279188894
"CCCN(CC#N)C[C@H]1C[C@@H]1c1ccccc1
",3.02568,0.692104228814,3.1555506425356
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(C)c4)ccc32)cc1OC
",4.4496,0.439952959381,2.816919302421697
"O=C(NC1CC=CC1)c1cnc([C@@H]2CCCO2)s1
",2.443,0.852837948848,3.415771036824191
"O=C(c1ccc(-n2cccc2)c(F)c1)N1CCC(O)(C(F)(F)F)CC1
",3.1458,0.829136300066,2.6187589284843344
"Cn1cc(CC(=O)NCc2cccc(C(F)(F)F)c2)c2cccnc21
",3.451,0.769082108563,2.2215094779348843
"CCN(CC)C(=O)N1CCC(C(=O)Oc2ccc(OC)cc2)CC1
",2.7744,0.610022329184,2.0562679360221647
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2)C1
",3.9891,0.576901676487,2.669403709992391
"CCC1(CNC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
",2.2486,0.843729494208,2.2704785071215685
"C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](C2CCCC2)CC1
",1.6030000000000002,0.806092094914,5.189104793107387
"C[C@H]([NH3+])c1ccc(NC(=O)c2ccccc2)cc1
",2.2418,0.852387933148,2.4632587684044864
"COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1
",3.8467,0.480366671798,4.40121434364263
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NCc1ccc2c(c1)OCCO2
",2.84444,0.8799136648999999,3.0102051757676365
"COc1ccc(N2C[C@@H](C(=O)N3CCc4nc(NC(C)=O)sc4C3)CC2=O)cc1
",2.0479,0.830597055194,2.8410314070747305
"COc1ccccc1N1C(N)=[NH+]C[C@@]12CCCOC2
",-0.5403,0.7816495592589999,4.345848092356242
"COc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",3.3729,0.656639952429,3.1973222712560028
"Cc1ccc(C)c(OCCCOn2nnc3ccc(S(C)(=O)=O)cc32)c1
",2.34934,0.590221612357,2.461741818230782
"C[NH+](CC(=O)NC(=O)c1ccccc1)CC1CC[NH2+]CC1
",-1.5689,0.650369574337,4.522746691351528
"CCCc1cc(NC(=O)N[C@H](C)c2ncc(C)s2)n(C)n1
",3.02022,0.881970818573,3.160048017611476
"Cc1cc(C)n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nnc2n1
",3.73684,0.48996092845,2.4682916207920265
"O=C(CNC(=O)N1CC(O)=Nc2ccccc21)N[C@H](C(=O)[O-])c1ccccc1
",0.4116,0.704475165335,3.3720132445985733
"O=C(NC1CCOCC1)c1ccc(NCC#Cc2ccc(Cl)cc2)cc1
",3.7124,0.785962735977,2.24715054209524
"C[C@@H](SCCC(=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1
",-0.0143,0.755447316778,2.9114983534902836
"C[C@H](C[C@@H]1CCCCC[NH2+]1)Nc1cc(C(N)=O)ccc1Cl
",2.1354,0.7822622469930001,3.9965744842030713
"C[C@@H](Cn1cc[nH+]c1)NC(=O)C1(c2ccc(F)cc2)CC1
",1.6778,0.901065078527,3.832098972968216
"Cc1c(O[C@@H](C)[C@H](C)O)cccc1[N+](=O)[O-]
",2.05132,0.631227951443,2.964746036828304
"C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
",2.4942,0.8425639062260001,3.0622100625049784
"Cc1cc2nc3c(nc2cc1C)[C@@]1(C(=O)NCc2cccnc2)CC[C@]3(C)C1(C)C
",4.28714,0.683008531389,4.204402122731102
"CC[NH+](C)C[C@@H]1CCN(C(=O)N[C@@H](C)c2ccc(-n3ccnc3C)cc2)C1
",1.80782,0.820519098342,4.0423770429479955
"Cc1cccc(Cl)c1OCCCOc1cccc2cccnc12
",5.04452,0.569626270296,1.99438202326086
"CC(C)CO[C@@H]1CCN(C(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)C1
",3.2966,0.792574247377,3.1860760707705413
"CC(C)OCC(=O)[C@@H]1CCC[C@@H](C)C1
",2.8068,0.689563676762,3.17955819344163
"CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)OC[C@H]2C)cc1
",0.8441,0.911527282556,2.9047823617849016
"CCOc1cccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c1
",1.3962,0.7997859259810001,3.814126845160116
"C=C(C)COc1cccc(C[NH+](C)[C@H](C)c2ccncn2)c1
",2.2074,0.798938910986,4.045757501438796
"C[C@@H](Sc1nncn1C1CC1)C(=O)Nc1cc(Cl)ccc1F
",3.5248,0.826295025305,2.723010539077112
"CC(C)n1c(=O)oc2cc(NC(=O)Nc3ccc(F)cc3)ccc21
",3.9585,0.737254161457,2.115527407893578
"CC(C)c1cc(C(=O)N2CCCCCC2)no1
",2.8142,0.787644707322,2.1829848510713266
"O=C(CSc1nnnn1C1CC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",1.652,0.5894775853059999,2.4654301794521274
"O=C(OCc1cn2cc(Cl)cc(Cl)c2n1)c1ccc(Cl)cn1
",4.0465,0.64029787931,2.5029337790229853
"CCc1ccc([C@H](CO)NC(=O)CCc2cn(C)c3ccccc23)cc1
",3.5231,0.6690761641390001,2.5712566768071348
"COc1ccccc1N/C(=N/C(=O)c1ccc2c(c1)OCO2)NCc1cccnc1
",3.217,0.490432199744,2.4097553264444844
"CCCn1nnnc1CN(C)c1cc(C(C)C)[nH+][nH]1
",0.9851,0.855646750007,3.9121517011442566
"CC(C)[C@@H]1OCC[C@H]1CNC(=O)CCc1cccc([N+](=O)[O-])c1
",2.7047,0.6156238802480001,3.2230252122010583
"CC[NH+](CC)CCN(C(=O)c1ccc(F)cc1)c1nc2cc3c(cc2s1)OCCO3
",2.7781,0.622731420608,3.2134132098401587
"COc1ccc(NC(=O)c2ccncc2Cl)cc1-n1nnnc1C
",2.28002,0.7812971358499999,2.250805880913095
"CCN(CC)c1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c(O)c1
",2.2141,0.556114981246,2.7337905644539986
"CC(C)CCCNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@H](C)C1
",3.8535,0.7133028453360001,2.878202643810462
"O=c1c2ncccc2n(CCc2ccccc2)c(=O)n1Cc1ccc2c(c1)OCO2
",2.5779,0.5126420632850001,2.242931200570359
"CCOC(=O)[C@H](CC)c1nc(C2CCCC2)no1
",2.7839,0.749251929131,2.9685510760967926
"C#CCNC(=O)/C=N/OCc1ccccc1
",0.9384,0.458811076097,2.5247023215021773
"COc1cccc(CN(C)S(=O)(=O)N[C@H](C)c2ccccc2C)c1
",3.0310200000000003,0.82737567723,2.5447100007835037
"CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1
",4.0455,0.389215963607,3.2511262767102767
"Cc1cccc(C(=O)Nc2ccc3nc(N)sc3c2)c1
",3.43922,0.740860222044,1.8621214634076304
"Cc1cc(C)c(/C=N/NC(=O)C(=O)Nc2ccc(C(=O)[O-])cc2)c(C)c1
",1.06416,0.493423933599,2.5533334981310496
"Cc1cncc(C(=O)N(C)[C@H]2CC[NH+](Cc3ccccc3)C[C@@H]2C)c1
",1.95552,0.930455702775,4.2674872805072335
"CCc1c(N)nnn1Cc1cnn(CC)c1
",0.6874,0.836617337829,2.846308475348332
"CC[NH2+]Cc1ccc(N(C)CC(C)(C)O)c(C)c1
",1.28542,0.8086967935449999,3.5473442721457613
"Cc1cc(-c2nnc3ccncn23)ccc1N
",1.68192,0.644785518782,2.3817642270524875
"C[C@H]1C[C@@H](c2cccc(F)c2)[NH+](C[C@@H]2CCCO2)C1
",1.9705,0.885797891943,4.638010767710052
"OCc1cccc(Br)c1O[C@@H]1CCO[C@]2(CCSC2)C1
",3.3749,0.880941385547,4.288821770723697
"CCCC1CN(c2cc(C(=O)[O-])ccc2F)C1
",1.4255,0.801999198053,2.7010849764893847
"CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21
",-0.0034,0.6316468453399999,4.448232526702631
"Cc1ccc(C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1
",3.96052,0.434915925984,1.9840397729738333
"C[C@@H](NC(=O)N[C@@H]1CCOC1)c1nc2ccccc2[nH]1
",1.712,0.803167705928,3.013573341714154
"CCC1(c2nnc(C[NH2+]C3CC3)s2)CCCC1
",1.9857,0.875123552396,4.1337293761890646
"CN1CCO[C@H](Cn2ccc3c2CC(C)(C)CC3=O)C1
",1.9738,0.8325611236570001,3.314122437739368
"O=C(Nc1ccc(Br)cn1)[C@H]1CCCN1C(=O)Cc1ccccc1
",3.0163,0.866749295063,2.422866309691985
"CCCCN(C(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21)[C@@H]1CCS(=O)(=O)C1
",1.0397,0.769364425333,4.695390202093686
"CCN(CC(N)=[NH2+])C(=O)N1CCC[C@H](C)C1
",-0.7235,0.514802662534,3.4913953745324484
"CCc1ccc([C@H](COC)NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)o1
",0.9921,0.8260955074390001,4.597009390792493
"COC(=O)[C@H](C)CN(C)C(=O)[C@@H](C)Cc1c(C)n[nH]c1C
",1.47264,0.814445853217,3.4684246584356178
"CN(C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cn1
",4.5906,0.644286399617,1.907299313099717
"CC[C@H]1CCC[C@]([NH3+])(Cc2ccc(O)cc2)CC1
",2.9057,0.7872344758100001,3.648507299042669
"CC[NH+](CCO)Cc1cn[nH]c1-c1ccc(Cl)cc1Cl
",1.7806,0.7665410425470001,4.0408304047723345
"Cc1cc(C(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)c(C)n1C
",3.30174,0.658433823754,2.3587662863438665
"Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(-c5ncccc5C)ccc4O3)cc2)n1
",4.65216,0.441829600916,2.8718398933266767
"CCc1ccc([C@H](C)C(=O)Nc2cccc(NC(=O)c3ccoc3)c2)cc1
",4.8365,0.630411324122,2.5164468149751613
"CCCOc1ccc(/C=C/C(=O)c2cccc(C#N)c2)cc1OC
",4.25178,0.541935663155,2.0540398175646786
"O=C(Nc1ncn[nH]1)c1nn(-c2ccc(F)cc2)cc1[O-]
",0.4554,0.741414329214,2.8955559281244767
"C[C@@H]1CCc2ccccc2N1CC(=O)c1cccn1C
",3.0491,0.7902689381360001,2.785941943233873
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCC2)C1
",-0.5327,0.659557222046,4.269670240723451
"CCOc1ccc(C(=O)Nc2ccccc2N2C[C@@H](C)O[C@H](C)C2)cn1
",3.3462,0.874563578025,2.878268066684649
"CC[C@@H](c1ccccc1)[S@](=O)CC(=O)Nc1cccc(C#N)c1
",3.39678,0.866722956322,3.1722492025856743
"CN(C(=O)Cc1cn(C)c2ccccc12)[C@H]1CCc2ccccc2C1
",3.7367,0.696595161952,2.6986427686344623
"Cc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)o1
",4.10096,0.5744786256859999,2.104342195222685
"CC(C)CN(C[C@H](O)c1ccc(F)cc1)C(=O)Nc1cccnc1Cl
",4.0976,0.72896495898,2.7171181866946625
"CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1
",3.62032,0.53232575478,3.1547303819488133
"O=C(c1cnc2n(c1=O)CCS2)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
",2.5434,0.6132938547810001,2.593884122321196
"CC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1
",4.5016,0.7351125604719999,1.9163163860795704
"Cc1cccc(-c2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)c1
",4.96372,0.385416778403,2.0547446600472767
"Cc1ccc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1
",2.26162,0.8198688903479999,2.5895308079053088
"O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCCC1
",3.1829,0.624204868877,2.140384579170057
"CN(Cc1nccs1)C(=O)NCc1cc2ccccc2o1
",3.2309,0.7919778238869999,2.392659761667982
"COCCN1C[C@H](C(=O)N[C@@H](C)c2ccc(C#N)cc2)CC1=O
",1.23038,0.865973084567,2.8873598275856733
"O=C(c1ccn2ccnc2c1)N1CCc2c([nH]c3ccccc23)C1
",3.0141,0.580474757947,2.5430401712706243
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1
",3.9575,0.712106107797,2.480196553590833
"C=C(SCC)/C(=N/C)SC
",2.6445,0.48106193542,4.166473508687346
"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccco3)C2)CC1
",-1.3428,0.744356560491,5.70433029621328
"C=C1C=C(C)[C@@H](CNC(=O)Cc2cc(C)ccc2OC)C(=O)N1
",1.86832,0.8772624065379999,3.1668802065305552
"CCC[C@H](C)C(=O)N(C)Cc1nc(C(F)(F)F)cs1
",3.5565,0.811735073874,3.066681245213108
"OC[C@@H](C[C@@H]1COc2ccccc21)c1cccc(Cl)c1
",3.9822,0.8897408124930001,3.091854243570916
"C[C@]1(C(=O)Nc2nc(C3=c4ccccc4=[NH+]C3)cs2)Cc2ccccc2C(=O)O1
",0.1662,0.6255371070979999,3.8557141462867386
"C[C@H](NC(=O)Cn1ccnc1)c1ccc(-c2ccccc2)cc1
",3.4275,0.768616738782,2.3370621320677043
"C[C@@H]1CCCN(c2cc3c(cc2Br)[C@H](O)C(=O)N3)C1
",2.6709,0.831348641892,3.4426502163874466
"Cc1ccc(NC(=O)C[NH+](C)Cc2ccc(Cl)nc2)c(C)c1
",2.00524,0.8326450401540001,3.472518735798424
"O=S(=O)(NCc1nnnn1-c1ccc(F)c(F)c1)c1cccc(C(F)(F)F)c1
",2.4378,0.641878766126,2.3837843678394868
"O=C(Nc1cccc2c1C(=O)NC2)N[C@H]1CCCc2ccc(F)cc21
",3.2682,0.772785627215,2.9063735378652322
"O=C(NC[C@@H]1CCC[C@@H](O)C1)c1cnc(Cc2ccccc2)s1
",3.0148,0.876228498146,3.0132052531023223
"COc1cc(Br)cc(/C=N/NC(=O)COc2c(C)cccc2C)c1O
",3.30924,0.558975845091,2.294409764604737
"CCc1nc2n(n1)CCC[C@H]2NC(=O)NC[C@@H](C)Oc1ccccc1F
",2.5812,0.8266036711300001,3.4007002912168733
"COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1
",4.4035,0.496972272963,2.674302773181516
"NC(=O)[C@H]1CCCCN1S(=O)(=O)NCc1ccccc1
",0.3608,0.839945892684,2.505623261915192
"Cc1cc(C)c(C#N)c(N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)n1
",3.31122,0.8938675970859999,2.9044337188607074
"COc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CCC3)cc1
",5.3098,0.587047361321,2.414876655455563
"CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)nn1
",3.8515,0.6158965173659999,2.2402461181024207
"CC(C)(O)CCN1C(=O)NC(C2CC2)(C2CC2)C1=O
",1.258,0.74458254032,2.908375405062978
"CCc1ccc(C(C)(C)CNC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)cc1
",3.1816,0.7842587487839999,3.204233566962825
"O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2c(c3ccccc3[nH]c2=O)O1
",2.8773,0.436812970896,2.8908143287644736
"COC(=O)[C@H]1CN(C(=O)c2cccn2C2CC2)C[C@@H]1C
",1.7041,0.7958825376890001,3.276431938289991
"CC(C)=C[C@@H]1[C@H](C(=O)OCc2nc(C(C)(C)C)no2)C1(C)C
",3.6487,0.610710741247,3.511514590512125
"Cn1ccc2ccc(NC(=O)C(=O)NC[C@@](C)(O)c3ccco3)cc21
",1.7337,0.634612303757,3.1933037576454515
"Cc1c(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)cnn1C(C)C
",2.13882,0.928559089035,3.0104655415350603
"c1ccc2c(c1)OCC[NH+]1CCOCCOCC[NH+](CCOCCOCC1)CCO2
",-1.6924,0.54780401404,5.265092033915768
"C[C@@H]([NH3+])CCc1[nH]c(-c2ccoc2)c[nH+]1
",0.6518,0.772673832675,5.297785026932578
"C=C(C)C[C@H]([NH3+])CS[C@@H](C)CC
",2.0948,0.637728721275,4.6369873681908915
"Cc1cccc(C)c1OCC(=O)NCCc1c[nH]c2ccccc12
",3.52244,0.712523238421,1.955507051481657
"CCN(CC)c1nc(NCCc2cccs2)[nH+]c2ccccc12
",3.6112,0.702327733913,3.341978578943982
"CCCOC[C@H]([NH2+]CC)[C@H]1CCOc2ccccc21
",1.9312,0.768243118893,4.014493757751741
"CC(C)(C)c1csc(CNC(=O)N[C@@H]2CCc3c(O)cccc32)n1
",3.6329,0.7743733207979999,3.0194809954604684
"C[C@H](NC(=O)CNc1ccccc1[N+](=O)[O-])C1(N2CCOCC2)CCCC1
",2.1564,0.561011177463,3.256511150639499
"Cc1cccc([C@@H]2CC[C@@H](C(=O)NC3CC3)CN2C(=O)Cc2ccccc2)c1
",3.79602,0.836839007889,2.8355656281206585
"CC[NH+](Cc1cc(Br)ccc1O)[C@H](C)c1nnc(C)o1
",2.01212,0.877757443793,4.332231378849433
"Cc1ccccc1OCCN1C(=O)CCc2c(C)nc(C[NH+](C)C3CCCC3)nc21
",2.4089400000000003,0.7631525657580001,3.801528266448248
"O=C(NCC1(c2cccs2)CCOCC1)c1ccccc1Cl
",3.8797,0.890618359039,2.3193067706482946
"COC(=O)c1ccc(/C=C2\SC(Nc3c(C)cccc3O)=NC2=O)cc1
",3.56962,0.477272421237,2.350739289252912
"COc1cccc(OC)c1-c1ccc(-n2cncc2C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
",5.1110000000000015,0.563348458292,3.329867123456969
"CN(C)c1cc(C(=O)Nc2cccc(Cl)n2)cc(Cl)n1
",3.1017,0.873844598229,2.356343207978849
"CSCc1cc(F)ccc1CNC(=O)c1csc(C)n1
",3.38362,0.902355245333,2.3365646964903384
"CCOc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)s2)cc1
",3.6209,0.78227208392,2.0253881827663864
"CCOc1ccc(NC(=O)NNc2ncccc2Cl)cc1F
",3.4214,0.721546912738,2.1423732331172776
"Cc1nc(NCCCC[C@@H]2CCCO2)c2c(C)nn(C)c2n1
",2.74134,0.826965729641,2.9639407138204015
"C[C@](O)(CNC(=O)c1ccc(Cn2ccnc2)cc1)c1ccsc1
",2.6304,0.721836137538,2.936542563872587
"C[C@@](O)(CNC(=O)Cc1csc(Cc2ccccc2)n1)c1ccc(F)cc1F
",3.5785,0.619489974012,2.853697373128272
"CC(C)[C@@H](NC(=O)CC1(O)CCCCC1)C(=O)N1CCOCC1
",1.0713,0.802671255828,2.8948856323547325
"CC(C)C[C@@H]1C(=O)NC(=O)C[C@@H]1c1ccc(F)c(F)c1
",2.7572,0.8611632119,3.242075994234047
"NC(=O)[C@@H]1CCCC[NH+]1CC(=O)NC(=O)NCC(F)(F)F
",-1.7028,0.527393091014,4.529354368725328
"COc1ncnc2c1nc([S-])n2[C@@H](C)c1ccc(Cl)cc1
",3.0034,0.687355065444,3.4282794162537438
"N#Cc1ccc(OC(F)F)c(NC(=O)COc2ccccc2F)c1
",3.3162800000000003,0.862741728389,2.076493653588182
"CCOCCCn1/c(=N/C(=O)[C@@H](C)NC(N)=O)[nH]c2ccccc21
",0.8801,0.663367702046,3.3351423043008808
"Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)[O-])cc1
",3.82692,0.539324568904,3.299100965382069
"CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1C=O
",2.47834,0.632859209738,2.2488592918949344
"CC[NH2+][C@@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1
",0.9017,0.838650855416,3.8072394920174766
"C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12
",3.8981,0.668336674449,3.312958197286912
"ONc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1
",3.8581,0.6930288132860001,2.0817884744365305
"CCc1cccc(C)c1NC(=O)c1cccc(C)c1[N+](=O)[O-]
",4.02634,0.659388984961,1.9873802802636789
"CCn1c(CC2CC[NH+](Cc3cc(F)cc(F)c3)CC2)n[nH]c1=O
",0.9071,0.8648832018000001,3.759108143356533
"COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
",3.7483,0.6602652023009999,1.6019441436562032
"N#Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
",2.32108,0.904800227564,2.658690571218917
"CCOc1ccc(OC(=O)c2nc(C3CC3)n3ccccc23)cc1
",3.8296,0.512559149958,2.226863573220788
"COc1ccc(SCCC(=O)Nc2nnc(-c3ccc(C)cc3C)o2)cc1
",4.48294,0.5798034750500001,2.218684203596263
"O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1Br
",4.8775,0.334249154439,2.402166104848277
"Cc1ccc(NC(=O)CN(C)C(=O)c2cnc([C@H]3CCCO3)s2)nc1
",2.40872,0.8852104226399999,3.1093573406821333
"C[C@H]1CC[C@](C[NH3+])([C@H](O)c2cccc(Br)c2)C1
",2.5308,0.883584795969,4.144494000275017
"CCCc1cc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)n(C)n1
",2.8548,0.831180634011,2.8232524971412487
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccc(N2CCCC2=O)cc1
",1.02778,0.821341071094,2.6861721708162705
"N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
",2.86468,0.729172465827,3.683389524285296
"O=C(CNC(=O)N1CCO[C@H](c2ccccc2F)C1)Nc1ccc(Cl)cc1
",3.2007,0.8278266675210001,2.5743812805096287
"COC(=O)c1cccc(C)c1NC(=O)c1ccc(-n2nc(C)cc2C)cc1
",3.83646,0.692644607185,2.0120835002995587
"c1ccc([C@H]([NH2+]Cc2cccnc2)c2ccccn2)cc1
",2.3296,0.7778879622310001,3.2970236144284515
"CC/[NH+]=C(/NCCCn1nc2n(c1=O)CCCC2)N1CC[C@@H](O)C1
",-2.1161,0.344948118297,3.910452931765564
"Cc1ccc2[nH]c(=S)n(CCCC(N)=O)c2c1
",2.27281,0.8180241614910001,2.298267891169525
"Cc1cc(NC(=O)[C@H](C)SCc2ccccc2)on1
",3.24342,0.895944051116,2.5922417580336194
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OC(C)C)C1=O
",1.7953,0.669257074839,2.6565141204138083
"Cc1ccc(C)c(-c2n[nH]cc2C[NH+](C)Cc2ncc[nH]2)c1
",1.63154,0.675711181475,4.219303351183038
"CCN(CC)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1
",4.1077,0.737330273854,2.2846733394074
"CC(C)CCNC(=O)c1ccc(Cl)c(NC(=O)C(C)C)c1
",3.7104,0.817606592212,1.8262021369156844
"C[C@@H](CO)NC(=O)C(=O)Nc1ccccc1OCC1CC1
",0.9109,0.690351033715,2.528465258990785
"C[C@@H](CS)CN1C(=O)[C@H]2C[C@H]2C1=O
",0.5572,0.542704417442,3.7742239138255655
"CCCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1
",4.2393,0.7754589380529999,2.9384749932556438
"CSCc1ccnc(N2C[C@H](c3ccsc3)O[C@H](C)C2)c1
",3.9725,0.821429453226,3.4476140336505665
"Cc1ccsc1/C=N/NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1
",4.27602,0.471085154063,3.2899764749106466
"COc1ccc2cc(CSCC(C)C)c(Cl)nc2c1
",4.7860000000000005,0.7081531878,2.2748727461369977
"c1ccc([C@H]2COC[C@@H]2c2ccccc2)cc1
",3.5842,0.738496218881,2.627411848556468
"COc1ccc(OC)c([C@H]2CCCN2C(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)c1
",4.6097,0.697766865565,3.3032951522691185
"O=C(Nc1ccn(-c2ncccc2Cl)n1)c1ccc(Cl)o1
",3.4194,0.7850682450300001,2.4991405435090925
"CC(=O)N(C)c1cccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1
",3.7596,0.7705681893009999,2.184262196655835
"CCc1cc(NC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)n(C)n1
",1.0234,0.911630474219,3.1933726022827016
"C[C@@H](c1ccco1)N(C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1
",3.1579,0.876422672664,2.811719462669922
"CC[C@@H]1Oc2cc(F)ccc2[C@H]1[NH2+]C
",1.231,0.765111071528,4.2227798377891865
"OC[C@H]([NH2+][C@H]1CCSc2ccc(F)cc21)c1ccc(Cl)cc1
",3.313,0.8811394469220001,3.9884714681172784
"CCC1(CC)CC(=O)N(CCOc2ccccc2)C1=O
",2.6307,0.747314240052,2.2797929931936345
"CC(C)[C@H](NC(=O)Cn1ccc(=O)c2ccccc21)c1ccccn1
",2.91,0.7730054970199999,2.741246614788309
"O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccccc1Cl
",5.47,0.414235882463,2.704482124172106
"CC(C)c1cc(C(=O)NCc2csc(CCc3ccccc3)n2)nn1C
",3.7152,0.67194046582,2.4642348948690653
"C[C@H]1CCCC[C@@]1(O)[C@@H]1CCOC2(CCC2)C1
",3.2769,0.7466494814390001,4.3133056022909395
"C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(Cl)cc1)CC[NH+]2C
",1.6076,0.8312824608220001,4.61747084396678
"Cc1cc(C)nc(N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)n1
",3.82804,0.904032821604,3.2876537793544287
"O=C(c1cccc(-c2ccoc2)c1)N1CCC(OC2CCCC2)CC1
",4.5104,0.78693078669,2.356936891062297
"Cc1nc(C)n(C[C@H]2CCC[NH+]([C@@H](C)C(=O)NC[C@@H]3CCCO3)C2)n1
",-0.12646,0.7733382979860001,4.715371567207447
"CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)c1
",2.5492,0.572366206217,3.0050328126715287
"CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4F)o3)sc2c1
",4.3512,0.511763799224,2.2275082262595465
"CCCCN(C(=O)c1cnccn1)[C@H](C)c1ccccc1
",3.4801,0.797129039822,2.527797460582299
"CCc1cccc(NC(=O)c2cc(-c3ccccc3)nc3c(C(N)=O)ncn23)c1
",3.3099,0.540355283272,2.3232206212431894
"C[C@H]([NH2+][C@@H]1CCO[C@]2(CCOC2)C1)C(=O)N(C)C
",-0.6354,0.763021102555,5.325503100288452
"C#CCN1C(=O)S/C(=C/c2cc(Br)cc(OC)c2O)C1=O
",2.8328,0.652080993329,2.6719140657762988
"O=S(=O)(/N=C(\[O-])Cc1ccc(F)cc1)c1cccc2ncccc12
",2.0641,0.538601075496,2.630259727066941
"C[C@H](C(=O)NNC(=S)N[C@H](C)C1CC1)c1ccsc1
",2.1454,0.5907319089299999,3.4315706808286643
"COCCNC(=O)NC(=O)C[NH+]1CC[C@H](CC(C)C)C1
",-0.5905,0.570613661147,4.388179910317962
"CCCCN1C(=O)C[C@@H](C(=O)NC(C)C)[C@@H]1c1ccc(OC)cc1
",2.9095,0.8280070946320001,2.8983013944410185
"CN(C)[C@@H](C[NH2+]CC(=O)N1CCc2ccccc21)c1ccccc1
",1.442,0.882289395138,3.2963097879528562
"CCCC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)NC(C)C)c2)c1C
",4.51582,0.529504439233,1.9648603061366088
"CC(C)c1nnc(C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)o1
",4.2579,0.8627393512260001,2.241663346976445
"Cc1cc(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)c(C)o1
",1.42144,0.7889847705740001,3.2487781592535665
"C[C@H]1CCC[C@@](C#N)(NC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)C1
",4.00558,0.826879116797,3.63413712360376
"Cc1ccccc1COC1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1
",4.00212,0.653182926339,2.2028403776833
"O=C(NCc1ccccc1OC(F)(F)F)C1(c2ccccc2)CC1
",3.9332,0.868625204488,2.10343372247452
"COc1cccc([C@@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O
",-0.7297,0.580213744102,4.810678418649204
"Cc1noc(CN[C@H](c2ccccc2)c2cccc(F)c2)n1
",3.39632,0.7684294979,2.5539043127215013
"Cc1ccccc1-c1nnc(SCc2nncn2C)n1Cc1ccco1
",3.31562,0.47879644447,2.5079811088968587
"CN(C[C@@H]1CCC[NH+]1C)S(=O)(=O)c1cc(CO)oc1Br
",-0.168,0.781512542006,4.733099071157124
"CCCCOc1ccc([C@@H]([NH3+])Cc2ccc(C)cn2)cc1
",3.09462,0.7848138620399999,3.012892845197681
"CC(C)[C@@H](CO)NC(=O)c1n[nH]cc1N
",-0.2614,0.5703854567409999,3.5056031128001983
"C[NH2+]Cc1ccc(CN2CCO[C@H]3CCCC[C@@H]32)nc1
",0.9182,0.902263838436,3.93702553791071
"CC1(C)CSC[C@H]([NH2+]Cc2ccc(F)c(Cl)c2)C1
",3.0742,0.8933847633490001,4.27764280460358
"CC[C@@H](NC(=O)Cc1c(C)nc(-c2ccncc2)[nH]c1=O)c1cccc(Cl)c1
",3.60372,0.649079262509,2.8887824753678064
"O=C(NCc1ccco1)[C@@H]1CCCN(C(=O)c2cccn2-c2cccnc2)C1
",2.6339,0.737669801151,2.860815681248063
"Cc1cc(Cl)cc(C)c1OCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1
",3.77194,0.7065867792980001,2.087640516254673
"CCN(c1ccc(F)cc1)S(=O)(=O)c1cn(C)cn1
",1.7744,0.8653295090909999,2.3650519021043976
"O=C(Nc1cccc(OC(F)F)c1)c1cccnc1OCC(F)F
",3.5792,0.7610223520460001,2.298151977353969
"COC(=O)N1CCC[C@H](NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)C1
",1.55214,0.888408356558,3.308351620168091
"NC(=O)C(=O)N1CCC[C@@]2(CCC(=O)N(Cc3ccccc3)C2)C1
",0.9031,0.830832467575,3.3260570453762472
"C[C@@](O)(Cc1ccccc1)C[C@H]1CCCN(S(C)(=O)=O)C1
",2.0418,0.909381342385,3.109421060654089
"CC[C@H](NC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1ccc(F)cc1F
",3.1246,0.81077908071,3.4297422816787817
"Cc1cc(CCNC(=O)c2nc3ccccc3s2)on1
",2.56522,0.798719278399,2.2681648670094763
"CCC(CC)NC(=O)c1nc(N2CCCC2)c2c(C)scc2n1
",3.51832,0.8890769626799999,2.7465783528554906
"CN(CCCCCBr)C[C@H]1CCC[NH+]1C
",1.1605,0.549106839166,4.7997043066575165
"CCc1ccccc1CNC(=O)C1C[C@H](C)O[C@@H](C)C1
",3.0688,0.90592220413,2.910813906321959
"CCC(=O)Nc1cccc(C(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c1
",-0.7011,0.627240145008,3.9541083356175073
"COc1cccc(CNC(=O)CNC2(c3ccc(F)cc3)CCOCC2)c1
",2.7460000000000004,0.7805577905600001,2.329360873080624
"CN(C)c1ccc(CC(=O)[O-])cc1
",0.045,0.6745721373810001,2.3999298598989363
"CCNc1cc(C)ccc1C(=O)N(C)[C@@H]1CCCC[C@H]1C
",4.07752,0.8716710737630001,2.946740689301306
"CC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NCc1ccco1
",2.1245,0.651069169377,2.6461184836050293
"C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1
",3.9801,0.726374821718,3.1706693207637913
"CSc1cccc(NC(=O)c2cc(C)c(Br)s2)c1
",4.79322,0.7768331092990001,2.235276964453453
"COc1cccc2cc(-c3csc(CC(=O)NCc4ccco4)n3)c(=O)oc12
",3.377,0.492566020102,2.4560007070558254
"COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1
",3.8396,0.436976376828,3.1406684917378644
"Cc1cc(C(=O)NC2=C[C@H]3N=CC=C3C=C2)c2c(C)noc2n1
",2.40254,0.923796827541,3.816875711026059
"CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O
",1.5661200000000002,0.6869661506029999,4.386012943701823
"CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)[NH+]1CCN(c2ccccc2F)CC1
",2.6017200000000003,0.432990720644,4.008828958663203
"Cc1nc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)cs1
",3.85132,0.8058264424420001,3.3878284448359612
"COC(=O)c1sc2ccc(NC(=O)Nc3ccccc3Cl)cc2c1OC
",4.9939,0.589095373907,2.1208248530042297
"Cc1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1
",3.74962,0.730733415578,2.19224262158574
"CN(c1ccc(F)cc1)S(=O)(=O)c1c(F)cc(F)cc1Br
",3.6915,0.7923405483920001,2.2329798841684334
"C[C@H](CNC(=O)c1c[nH]c2nccc(Cl)c12)CN1CCOCC1
",1.9144,0.880010483791,3.010408578158927
"CCN(Cc1noc(C)n1)C(=O)c1cccc(-n2cnnc2)c1
",1.62102,0.717016911739,2.6320964163304765
"CC(C)C1([NH3+])CN(C(=O)N[C@H]2CCOC2)C1
",-0.5628,0.6919843773100001,3.8698622797202855
"CCc1ccc([C@@H](NC(=O)C[C@@H]2SC(N)=NC2=O)C(C)(C)C)o1
",2.3922,0.8598802918170001,3.660411882486418
"CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CC1
",2.8445,0.743565050836,3.6361254338540574
"CC[C@H]1C(=O)NCCN1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1
",1.6399,0.85043429918,2.914393743715719
"C[NH2+][C@@]1(CO)CCC[C@@H](Sc2nc(C)cc(C)n2)C1
",1.05244,0.821530747394,4.470358779522424
"CCC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1C
",4.90262,0.7874784299869999,1.877552959787021
"O=C(NNC(=O)c1ccccc1Cl)NC1CCCCC1
",2.6167,0.731879707543,1.877485835877268
"CSc1ccc(C(=O)Nc2c(C)ccc(N)c2C)cc1
",3.85984,0.643953071835,1.9734693618250037
"Cc1ccc2oc(C(=O)NC[C@@H](O)c3ccc(F)cc3)cc2c1
",3.34372,0.76194756521,2.47565491489911
"CC(C)Cc1ccc(CN2CC[C@H](C[NH3+])C2)cc1
",1.9489,0.8516568423659999,2.9090940625221338
"COc1cc([C@H](C)[NH2+][C@H]2CC(=O)N(C(C)(C)C)C2)ccc1SC
",2.4409,0.839404673036,4.216853073553415
"Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NC(=O)N(C)Cc2ccsc2)c1
",2.55352,0.678110294497,2.57671673106879
"C[C@@H](C(=O)NN)[C@@H](C)n1c(=O)oc2ccc([N+](=O)[O-])cc21
",0.6897,0.37506844478,3.6163315665275264
"O=Cc1ccc(C(=O)NCc2ccc(NC(=O)c3cccnc3)cc2)cc1
",3.0764,0.6542236533479999,1.8511164943823992
"O=C(NC[C@@]1(O)CCCN(C(=O)c2cnccn2)CC1)N1CCOCC1
",-0.1244,0.799148861815,2.9880384065368664
"Cc1cccc(Nc2c(C(=O)N3CCCC[C@H]3C)cnc3nc(C)ccc23)c1
",5.00484,0.671249750185,2.817910038658944
"Cc1cc(C)cc([C@H](C)[NH2+][C@H](CCO)C2CC2)c1
",2.0888400000000003,0.797775545391,4.0926294709883715
"COc1cc2c(cc1C[NH2+][C@@H](C)c1ccc(OC)c(OC)c1)O[C@@H](C)C2
",2.8604,0.820740363809,3.711762185671917
"C#CCN(C(=O)CC1([NH3+])CCC1)[C@@H]1CCS(=O)(=O)C1
",-0.81,0.717749634842,4.111841607204056
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)c1C1CC1
",4.1515,0.765399214948,3.256060286554757
"CN(CCOc1ccccc1)C(=O)Nc1ccc(F)cc1Br
",4.1309,0.8305899403370001,1.9145682703381224
"CSc1cccc(NC(=O)CSCc2cccc(Cl)c2)c1
",4.9338,0.725008748545,1.927622081970631
"Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3cccc(F)c3)cc12
",4.56034,0.615845660525,4.0418111660040585
"O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2)N1CCOCC1
",4.1874,0.712519841849,3.41983425017313
"O=C(Nc1cncc2ccccc12)N1CCCC[C@H]1CN1CCOCC1
",2.9534,0.912051684983,2.768124368574828
"O=[N+]([O-])c1c(N2CCOCC2)ncnc1-n1nnc2ccccc21
",0.9553,0.523672774908,2.486626650143865
"COC(=O)[C@@H](c1ccc(F)cc1)N1CCC(OC[C@H]2CCCO2)CC1
",2.6998,0.7344618917899999,3.0478325888654045
"CCOc1ccccc1NC(=O)C(=O)NCc1cccnc1
",1.7352,0.8303594441600001,1.837675005538406
"CCc1ccsc1CNC(=O)c1csc(C#CCN)c1
",2.6122,0.850679977398,3.0085587103711946
"COc1cccc(F)c1[C@H](Br)[C@@H](C)c1ccccn1
",4.4689999999999985,0.7407878625220001,3.0674978216124096
"C=C(C)C[NH+](CC)CC(=O)N[C@H](C)C(=O)N1CCCCC1
",-0.0155,0.667989809266,4.135501390124982
"CC[C@H](CO)Nc1nc2nnnn2c2sc3c(c12)CCN(Cc1ccccc1)C3
",2.4751,0.505022431193,3.314571974341037
"C[C@@H](CNC(=O)Nc1ccc(CN2CCCC2=O)cc1)C[NH+]1CCCC1
",1.2453,0.694000261321,3.719408868075327
"Cc1c(C(=O)[O-])cnc2nc(CO)nn12
",-1.71148,0.666813366576,3.2764697041697715
"C[C@H](CCOc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1
",1.8566,0.7687712558040001,2.8677134334079053
"CNC(=O)[C@@H]1CCC[NH+]1Cc1cccn1C
",-0.6816,0.728954434441,4.810574828037097
"COC(=O)Cc1ccc(CN2C[C@H](c3ccccc3)OCC2(C)C)s1
",3.8157,0.737643592468,3.0983486732931844
"COc1cc(C#N)ccc1OCCONC(=O)C1CCCC1
",2.18368,0.618552823364,2.2672969835603847
"CCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
",3.0817,0.64634400023,2.3292294704039733
"CC(C)[C@](C)([NH3+])[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.2464,0.826389625708,4.417145986793052
"CCCCNC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C
",0.6665399999999999,0.762680667968,2.2603409630895115
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",4.0058,0.7550428689309999,3.762844425978805
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",-2.9683,0.410767338633,6.070883106292172
"COc1ccc([C@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])cc1OC
",2.9694,0.676703159005,3.4030987259891523
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",2.15668,0.70451751043,3.84051574378715
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",1.0596,0.835870971348,5.487848959914941
"N#Cc1c(Cl)cccc1OCc1ccccc1
",3.790680000000001,0.796983073417,1.7097199570367874
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",4.42594,0.616403647744,3.0699138973514266
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",2.8534200000000003,0.7676276006649999,2.7928034334378062
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",1.5963,0.8117015111329999,3.677461149634651
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",3.2606,0.746904399111,2.38100637750186
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",2.6822,0.8086810881219999,4.270969681573959
"O=C(CC1CCCC1)NC[C@@H]1CC(=O)N(c2ccccc2)C1
",2.736,0.904096588357,2.5137677742599625
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",1.1081,0.896238657669,3.8902438153193883
"Cc1sc2nc(SCC(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n(C)c(=O)c2c1C
",4.88814,0.419876261698,2.809186324084047
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",3.9608,0.8266308561669999,2.9195770458789783
"N=C1NC(=O)N(C2CC2)[C@@]12CCOC2
",0.31037,0.6466819587229999,4.523824005637363
"Cc1nn(C[NH+]2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(=S)n1-c1ccccc1
",0.05681,0.745055024065,4.091633827962175
"CO/C([O-])=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1
",3.9339,0.6946035596340001,3.8249117995383197
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",2.5101,0.660995237158,2.049338597589239
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",3.0783,0.6512638966709999,2.3898213609450547
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",2.8461,0.8182302364830001,1.8710766616249208
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",-0.47666,0.404559722345,2.895766990861796
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",3.4211,0.853592639242,2.3854818331272867
"CCC[C@@H](C)C(=O)Nc1ccc(CC(N)=O)cc1
",2.0891,0.8120830977969999,2.268515357193849
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",4.5411,0.570161778542,3.334831259103757
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",0.1772,0.759042103888,4.2133140723818885
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",2.6101,0.783745361171,4.282014189464375
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",4.4142,0.6882511630529999,2.390512491754629
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",0.7273,0.8333469330650001,5.3078400201569504
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",2.71146,0.929420884992,2.3036296415452835
"CC[NH2+]C[C@@H](C)Cc1sccc1C
",1.81842,0.748169083243,4.299846667082029
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",3.21692,0.710604438756,3.76193507632677
"Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)n1
",3.98014,0.76290490951,2.225883612465937
"C[C@H](OC(=O)C1CCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1
",3.7658,0.830514363533,2.3682142724646216
"CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCc2cccc(C)c2)SC1=S
",5.4485199999999985,0.4753597632600001,2.2084368656491176
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",2.4622,0.8197600462000001,2.9996214016923624
"Cc1ccccc1OCC[NH+]1CCC(CC(=O)[O-])CC1
",-0.19128,0.809538432989,3.883149803488603
"Cn1c(=O)n(C/C([O-])=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc21
",0.6268,0.511390109686,2.6655368549057403
"[NH3+][C@H]([C@@H]1C[NH+]2CCN1CC2)[C@@H]1CCO[C@@]2(CCOC2)C1
",-2.2347,0.639441550048,7.070886554859863
"C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1Br
",3.3436,0.866081106525,2.2954364281061146
"C[C@@H]1CCCN(C(=O)NC2(CC(=O)[O-])CCC2)[C@@H]1C
",0.8791,0.837363713026,3.8373824455345487
"Cn1cc(C#N)cc1C(=O)Nc1ccccc1N1CCCCCC1
",3.5294800000000004,0.918243137232,2.250799359173964
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",2.75654,0.843750303037,2.9544827280562287
"O=C1N[C@@]2(Nc3sc4c(c31)CCCC4)C(=O)Nc1ccccc12
",2.5873,0.695362813934,3.7958745026426315
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",3.27012,0.673208206116,2.7343057534051525
"O=C(CCc1ccccc1)NC[C@](O)(c1ccccc1)C(F)(F)F
",3.1855,0.8380948588179999,2.5395051056786078
"O=C(C[C@H]1CSc2nccc(=O)n21)NCc1cc(-c2ccc(Cl)cc2)on1
",2.905,0.654253914278,3.127134358201168
"C=CCNC(=O)[C@@H]1CCC[NH+](C)C1
",-0.7867,0.577996844911,4.797107641159128
"O=C(NCC[NH+]1CCOCC1)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F
",1.2498,0.675749155959,4.893021135192379
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",0.31454,0.87417786954,3.982053610960568
"CCN(CC)c1nc2ccccc2nc1C(=O)Nc1ccc(C)c(F)c1
",4.17582,0.719210088035,2.231620638041111
"COCCNCc1cc(=O)nc([C@H]2CN(C)CCO2)[nH]1
",-0.491,0.7123849753589999,3.3330447772419696
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",2.5982,0.631601877422,4.065936812144004
"CC1(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)Cc2ccccc2C1
",3.4638,0.901729849386,3.0816967771832124
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",4.5925400000000005,0.827448752949,2.4283348539632015
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",2.69614,0.7639386106589999,3.256908204020045
"CN1C[C@@H](O)c2sccc2S1(=O)=O
",0.4156,0.702257136553,3.920239524224888
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",4.48976,0.537086842589,3.3115860127360417
"CCc1nc(CNc2cc([C@H]3CCN3C(C)=O)[nH+]c(C)n2)no1
",1.05492,0.8969960270899999,4.110029352768931
"O=C(c1ccc(COc2ccccc2)cc1)N1CCC[C@H]1c1cccs1
",5.3044,0.593768812463,2.3418048880553464
"CC1CCN(c2ccc(Br)nc2)CC1
",3.0804,0.708029188638,2.184047508769062
"CC(C)CN(C)C(=O)NCCOCC(F)(F)F
",1.8627,0.7417353344300001,2.434924274148249
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",2.93264,0.8989267405660001,2.8959239774256726
"O=C(COc1ccccc1C(F)(F)F)c1c[nH]c2ccccc12
",4.4484,0.6908592302650001,2.0265911339205798
"C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCN(Cc2ccc(Cl)s2)CC1
",1.2281,0.6814402956800001,3.673228020611632
"C[C@@H](CC(=O)N(C)[C@H](C)Cc1ccsc1)NC(=O)C1CCCCC1
",3.6126,0.7956941348440001,3.1620966767706298
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",3.63492,0.801110811449,2.6374436246612074
"C[C@@H]1[NH+]=c2ccccc2=C1CCNC(=O)NC(=O)c1c(F)cccc1F
",-0.2525,0.729235855498,3.686054583565316
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",3.2910000000000004,0.543100893009,2.5788472716814432
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",2.08272,0.619312613936,2.199782005407412
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",2.3701,0.718781700796,2.338875661697468
"CCCCOC(=O)c1ccc([N-]C2=NC=NC3=NC=N[C@H]32)cc1
",2.8981,0.612724166447,4.300698871447728
"C[C@@H](NC(=O)NC1CC1)c1ccc(NC(=O)NC2CC2)cc1
",2.4931,0.673037456277,2.3500768694680314
"C[C@@H]1CN(Cc2c[nH]nc2C(C)(C)C)C[C@@H](C(N)=O)O1
",0.7818,0.870868956951,3.9710836865417387
"CC1(C)C[C@]2(C[C@H]2C[NH3+])C(C)(C)O1
",1.2121,0.661135083386,5.590559580856767
"CO[C@H]1CCC[C@@H]1OC(=O)/C=C/c1ccc([C@@H]2C[C@H]2C)o1
",3.5269,0.6003795844300001,3.7490469380395375
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",1.65152,0.835413443528,4.355194450394707
"O=C(NCCc1ccco1)c1cn(-c2ccccc2)nc1-c1cccnc1
",3.4998,0.559608950081,2.185753846453405
"C[C@H](C1CC1)N(C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)C1CC1
",2.2122,0.846610420648,3.7048046130374015
"C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCC[C@@H]1CN1CCOCC1
",0.5855,0.8345694715430001,4.2304343010922825
"CCS(=O)(=O)C(C(C)C)S(=O)(=O)CC
",0.8379,0.727432255679,3.156568368497568
"COc1cn(CC(=O)Nc2ccccc2C)c(CSc2nccc(C)n2)cc1=O
",3.1947400000000004,0.46850081498,2.4874198933786356
"CN1CCO[C@H](Cn2cc(C(=O)[O-])ccc2=O)C1
",-1.4576,0.6946835185150001,3.450897266142043
"Cc1ccc(CN(C)C2CC[NH+](CCc3ccccn3)CC2)s1
",2.17332,0.8789333829379999,3.5977521725145913
"CC[NH+](CC)CC(=O)N1CCN(Cc2cn(-c3ccccc3)nc2C)CC1
",0.74962,0.7956005652760001,3.048158729070789
"NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=O)CC1
",1.109,0.5102786587610001,2.2404660051816467
"C[C@@H](CNC(=O)C(=O)Nc1cccc(N2CCCCC2)c1)C[NH+]1CCCC1
",1.0464,0.662134821591,3.6893556599763135
"CC[C@H]1C[NH+](C2CCC(C)(C)CC2)CCN1CC(F)F
",2.1994,0.8359683888130001,4.917941308919361
"CS(=O)(=O)c1ccc(CN2CCCC[C@H]2c2ccc(F)cc2)cc1
",3.9564,0.811338218747,2.3394200378053043
"Cn1cc([C@H]2CCCCCC2=O)c2ccccc21
",3.7951,0.6750156529279999,2.6513900945444093
"CCC(CC)c1nnc(NC(=O)c2ccc(C[NH+](C)C)cc2)s1
",2.3385,0.8184600211990001,3.089908282589218
"CCN(CC)C(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
",2.8482,0.7929167230580001,2.759332727287278
"CCOc1ccc(O)c(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c1
",0.1122,0.8143456673180001,3.857450979981332
"Cc1csc(NC(=O)COC(=O)c2ccc(Cl)s2)n1
",2.96192,0.87209974224,2.1791592483140665
"Cc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c2C)cc1
",2.35366,0.5976765601,2.696947365953367
"Cc1cc([NH+]2CCCC[C@@H]2C)cc(C(=O)[O-])c1N
",0.02952,0.7458503889489999,5.119115499245827
"O=C(NC[C@H](O)C[NH+]1CCc2ccccc2C1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-1.5026,0.461104902528,5.618420098201742
"COc1cc2c(=O)[nH]c(Cc3ccccc3)nc2c(OC)c1OC
",2.5397,0.778433253249,2.2064330302343635
"O=C([O-])CNC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)N1C(=O)N=C2C=CC=C[C@@H]2C1=O
",-3.6787,0.504665389485,5.049363009861343
"CCOc1ccccc1OC(=O)COc1ccc(C)cc1C
",3.68654,0.5861909539769999,1.756831545772366
"CC(C)C[C@@H](CNc1ccc([N+](=O)[O-])nc1)C(=O)[O-]
",0.8139,0.586942058568,3.4476008832221563
"O=C(C[C@H]1OC(=O)c2ccccc21)NC1(c2cccc(Cl)c2)CC1
",3.7471,0.836664616901,2.895334969932001
"COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2[N+](=O)[O-])cc1
",2.0096,0.286134316953,2.1671942276409943
"O=C(N/N=C/c1cccc2c1OCCO2)c1ccc(CN2CCOCC2)cc1
",2.0539,0.636919328442,2.3001941989722092
"Cc1cccc([C@@H](O)[C@@]2(C#N)CCOC2)c1
",1.9587,0.828008491797,3.6800825203447878
"Cc1nnc2n1CCC[C@H]2NC(=O)NCc1ccc(OC(C)C)nc1
",2.10302,0.869659683887,3.0766648163051027
"O=C(C[NH+]1CCC(c2nnc(-c3ccco3)o2)CC1)c1ccc(Cl)cc1
",2.6282,0.6945796378810001,3.433268558289572
"NC(=O)CC1CC[NH+](CC(=O)Nc2ccccc2Br)CC1
",0.5579,0.7358863029080001,3.486936188880671
"O=C1N[C@@]2(CCCc3sccc32)C(=O)N1C[C@@H](O)COc1ccc(F)cc1
",2.4105,0.7689714664139999,3.6563401806509384
"O=C(CCn1cncn1)Nc1nc(-c2ccc3ccccc3c2)cs1
",3.5836,0.582814086564,2.19149593472134
"O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1
",4.0234,0.495948005479,2.1731672014530083
"O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1)c1ccccc1
",2.8059,0.655227640103,2.9484256155820225
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",4.04672,0.8100081497409999,3.3087618527361355
"CC(C)(C)[NH+]1CCN([C@@H]2CC[C@@]([NH3+])(CO)C2)CC1
",-1.4891,0.597840446038,5.5405189529349945
"C[NH+](C)Cc1ccccc1CNC(=O)C1=NC=CC1
",0.3057,0.802285554267,3.5671309948065684
"Cc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)cc1
",0.73802,0.789023047246,3.2193833665481737
"O=C(c1cccc(F)c1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1
",2.9223,0.848665440332,2.8809781251964037
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",0.91224,0.58496117529,3.837084712980849
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",1.82114,0.869898645184,3.635671654165949
"N#CCCCN1CCC(=O)Nc2cc(F)ccc21
",2.27808,0.835150455277,2.46426519974757
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)CCn1c(C)c(C)sc1=O
",2.11274,0.850071767498,3.865809651076287
"C[C@H]1CN(C(=O)[C@@H]2CC(=O)Nc3ccccc32)c2cc(Cl)ccc2O1
",3.5799,0.828334015919,3.208054663621636
"C[NH+](C)[C@@H]1CCCN(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
",0.7044,0.7798348669699999,3.8904734259694784
"C[C@@H]1C[C@H](NC(=O)N(CCO)Cc2ccccc2)CN1c1ccccc1
",2.8579,0.8333634781820001,2.9028890729216545
"Cc1cccc(NC(=O)NCC(=O)N[C@@H](C)c2c(C)noc2C)c1
",2.59876,0.782748184356,2.6900610497345507
"CCC(=O)NCCc1csc([C@H]2CCCN(C(=O)C3CCC3)C2)n1
",2.7179,0.8547176770649999,2.8453870061310966
"O=C(NCCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1)c1ccc(F)cc1F
",1.6331,0.854125913319,3.5784109387613974
"COc1ccc(C[C@@H](C(=O)[O-])[C@H]2CCC[C@H](OC)C2)cc1
",1.809,0.807383592933,3.5023298144221258
"COCCN1C(=O)C([O-])=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1
",3.0819,0.6771967759020001,3.2145748680753266
"CCOCc1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1
",3.307,0.846761419138,2.0997974894636613
"C=CCN(C(=O)CN1C(=O)CSc2ccccc21)c1nc(-c2ccccc2)cs1
",4.468,0.527439542025,2.5153715149278195
"CC1(C)CC[C@H](NC(=O)NC[C@@H](O)C2CCOCC2)c2ccccc21
",2.8858,0.7787244843019999,3.319699517359448
"Cc1n[nH]cc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2cccc(F)c2)C1
",3.40002,0.7016831179459999,3.3724283253770064
"C[C@H]1OCC[C@H]1C(=O)NC[C@@H]1CCC[C@H](O)C1
",1.0787,0.787416904841,3.747982741690429
"C[C@@H](C(=O)Nc1cccc(Cl)c1)[C@@H]1Sc2ccccc2NC1=O
",4.0276,0.850123022075,3.020271687792775
"C[C@H](CCCO)[NH2+]Cc1csc(-c2ccc(F)cc2)n1
",2.1736,0.824949680674,3.571057732707557
"Cc1cccn2cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc12
",3.00592,0.391406458067,2.6366977225448185
"C=CCn1c([S-])nc2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)ccc2c1=O
",3.2178,0.331174466132,2.8671102761673506
"O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](CCCO)CC1
",0.3178,0.7869418837809999,3.527238741802141
"COC(=O)C(C)(C)[C@H]1CCCN(c2nccc(OCc3ccccc3)n2)C1
",3.4712,0.710866915996,2.9430054563338035
"Cc1ccc(OC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cn1
",2.85812,0.7248063564659999,2.213202476387565
"Cc1nc(C(C)C)[nH]c(=O)c1C(=O)N(C)CC(=O)[O-]
",-0.97638,0.791504396267,3.1529679388149408
"CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2cc(S(N)(=O)=O)ccc21
",4.1297,0.5038841853930001,2.750012588351004
"O=C(NCC1(Sc2ccccc2)CCCC1)N(CCO)C1CC1
",3.2578,0.791471638084,2.803274738008799
"COc1ccc(CCC(=O)Nc2ccc(C)cn2)cc1OC
",2.97852,0.881853963732,1.8166804291470535
"O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)N=C(O)N1c1ccccc1
",4.3874,0.683806260789,2.3131242586944296
"COC(=O)[C@H](c1ccccc1F)N1CCN(CC(F)(F)C(F)F)CC1
",2.5578,0.571187415278,3.044974216598264
"Cc1cc(C)nc(N(C#N)CC(=O)c2ccccc2)n1
",2.26382,0.483075858314,2.5032748613255045
"Cc1ccc(/[NH+]=C(\[S-])c2ccc3ccccc3n2)c(C)c1
",2.55744,0.445412945144,3.2123143896629385
"O=C(OCc1cc2ccccc2o1)c1ccc(N2CCNC2=O)cc1
",3.3194,0.7287589117380001,2.221153027535969
"CC(=O)c1c(C)nc(C)nc1SCc1ccc(-n2cccn2)cc1
",3.77404,0.390511674365,2.3874735279719186
"COc1ccc(C[NH+](Cc2ncc(Cl)n2C)[C@H](C)C2CC2)cc1
",2.4657,0.8425780285109999,4.113185789124136
"CCCc1c(C(=O)NCCc2ccc3c(c2)CCO3)[nH]c(C)c1C(C)=O
",3.38562,0.734271337988,2.4488705853540718
"Cc1c(CCC(=O)NCc2ccc3c(c2)OCO3)c(C(=O)N2CCN(C)CC2)c(C)n1C
",2.0072400000000004,0.7475547652719999,2.5341832808574747
"Cc1c(CO)nnn1-c1ccc(F)cc1
",1.20712,0.814534305567,2.219002349573149
"c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
",2.9884,0.809705875858,1.6928855949489936
"Cc1nc2c(c(NCCCOc3cccnc3)n1)C[NH2+]C2
",0.63802,0.77600742154,3.3472657047994154
"CC(C)C(=O)Oc1ccc2c(c1)ncn2C
",2.1347,0.574730080399,2.249837286537142
"N#CCN(C(=O)c1ncccc1C(F)(F)F)c1ccccc1
",3.27078,0.8041465109199999,2.421052487073265
"C[C@@]1(C[NH2+]C[C@@H](O)c2ccc(Cl)cc2)CCCO1
",1.5059,0.860143798639,4.1267100139747965
"CN1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/c3cccc(F)c3)c2)CC1
",2.4137,0.7788766837119999,2.1230258504075508
"CC[C@H](CO)N1CC[NH+](Cc2ccc(F)cc2C(F)(F)F)CC1
",1.3159,0.803505617828,4.169787898838249
"CCN(C)C(=O)c1cccc(C(=O)N(C)[C@@H]2C[C@](C)(OC)C2(C)C)c1
",3.0541,0.8137389627130001,3.504667379075196
"CC(C)n1ncc2cc(C[NH+]3CCC(c4nncn4C)CC3)c(Cl)nc21
",1.7566,0.7117869499959999,3.9481683668025376
"CCCN(C(=O)c1cccc(Br)n1)c1ccc(Cl)cc1
",4.5543,0.722043876866,2.1899017844024264
"CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C2CCCCC2)cc1
",2.8235,0.810318547764,2.579776747469653
"C[NH2+][C@@H]1CCC[C@@H](Sc2cccc(F)c2)C1
",2.4222,0.858153450006,4.1152605136558265
"O=C(Nc1ccccc1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.6797,0.475493305374,3.4044790822140643
"COc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)n2)cc1Cl
",2.88502,0.7810130054279999,2.2233049759357204
"Cc1ccc(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)o1
",3.66182,0.819425647159,2.7519372428009556
"CCOCC(=O)N[C@H]1CC[NH+](C2CCCCCC2)C1
",0.5191,0.728890125634,4.377643128381112
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2
",1.8213,0.890008666553,3.062351659849644
"COc1cccc(C(=O)N2CCN(C(=O)Cn3cnc4ccccc43)CC2)c1
",2.0295,0.700081984173,2.0189477156028346
"CC(C)n1nnnc1SCC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
",2.8439,0.740449273175,2.9336923246135207
"CCC1(CC)CN(C2C(C)(C)C2(C)C)[C@@H](C)C[NH2+]1
",2.2473,0.819496279827,4.836706791225653
"Cn1cc[nH+]c1CN(CCO)C(=O)[C@@H]1CC2(CC[NH2+]CC2)CN1
",-2.1344,0.6137047169100001,5.772747313413951
"CCOc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1
",5.06324,0.399645173236,3.0355509671614485
"CCNC(=O)c1cccc(CNC(=O)N2CCC[C@@H](OC)C2)c1
",1.7567,0.8750276360189999,2.4957680509937834
"CC(C)N(C)C(=O)N[C@@H](c1ccc(Br)cc1)C1CCC1
",4.3401,0.8331317056190001,2.7246598919518235
"Cn1cc([C@H](O)CNC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)cn1
",2.0002,0.740988357695,3.2594395322560037
"CCc1nnc(CS(=O)(=O)CC(=O)Nc2ccc(C)cc2)n1C
",1.23942,0.86650807355,2.346522190556252
"CC(C)CC[C@H]1N=NC2=C1CN(C(=O)[C@H]1C=Cc3nnnn3C1)CC2
",2.0731,0.842059828205,4.723951819634637
"COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
",3.4047,0.7214806170620001,2.465607657002142
"O=C(NCCS(=O)(=O)NCC1CCC1)c1cc2c(s1)CCCC2
",2.0762,0.788677875325,2.4562884120270887
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
",0.8487,0.617268573177,3.6403694786154377
"Cc1ccccc1[C@@H](CC(C)C)NC(=O)c1nccnc1C(N)=O
",2.40112,0.851572621393,2.81035265812616
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(Cc2cc(O)ccc2[N+](=O)[O-])C1
",2.8172,0.5789406118,3.000320130671426
"COc1ccc([C@@H](Cl)[C@@]2(C)CCCO2)cc1Cl
",4.1976,0.73926479588,3.5414020670988773
"COc1cc(OC)c(C(=O)COc2ccc(C)cc2N)cc1OC
",2.86472,0.61591520776,1.996383852941067
"C[C@@H]1CCc2c(C(=O)NNc3ccc(F)cc3)csc2C1
",3.7689,0.8225234733210001,2.739537460582299
"Cc1cc2c(Sc3nnc(CO)n3C)ncnc2s1
",1.7717200000000002,0.7470973923800001,2.806277148652722
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)N[C@@H]1CCOc2ccccc21
",3.39684,0.862699229296,3.340188358096176
"Cc1ccc(NC(=O)CSc2ccc3nnc(-c4cccs4)n3n2)cc1Cl
",4.54542,0.462809405357,2.4074940091753003
"Cc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1Cl
",2.63012,0.727427521922,2.1681064547320967
"Cc1ccccc1-n1nnnc1SCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1
",4.22972,0.412760615842,2.8170811799274063
"CCOC(=O)Cc1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1
",3.5198,0.811552234566,2.0363027340599484
"COc1ccccc1[C@H](NC(=O)NCc1ccccn1)c1ccccn1
",3.074,0.7091059304359999,2.6023532081562983
"Cc1cccc(C(=O)[O-])c1NC(=O)Cc1ccccc1
",1.53972,0.922567949779,2.0747660701167128
"C[NH+]1CCC(NCc2ccc(Br)cc2)CC1
",1.2158,0.863201109891,3.397705331535623
"O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc([N+](=O)[O-])o1
",3.6433,0.428226003152,2.3368362586944293
"FC(F)(F)c1ccc2nnc(-c3cccnc3)n2c1
",2.8101,0.674005093255,2.2997002255757995
"Cc1ccc(CN2CCC[C@@H]([NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)s1
",2.15032,0.8148296791959999,3.8501751480756465
"COC(=O)C1(NC(=O)[C@@H]2CCCc3sccc32)CCSCC1
",2.7230000000000003,0.856323479931,3.4028286259083127
"CCN(C(=O)CN1CCN(CC(=O)NC(C)C)CC1)C1CC1
",0.1395,0.745625349629,2.130254126417526
"O=C(N[C@H]1CCSc2ccccc21)c1cnc([C@H]2CCCO2)s1
",3.9615,0.8823708550239999,3.42322825235943
"CC[C@H](C#N)OC(=O)c1cc(F)ccc1I
",2.88928,0.626241677433,3.0648565552122338
"CC(C)(CNC(=O)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F)c1ccncc1
",3.1549,0.8508729566600001,3.356916006834476
"COC(=O)c1ccccc1N(C)C(=O)[C@@H]1CSc2nccc(=O)n2C1
",1.4148,0.615190034209,3.254663977425672
"CCN(C[C@@H]1CCOC1)C(=O)N[C@H](C)c1cc(C)sc1C
",3.4939400000000003,0.884015653361,3.2867902914233196
"CC(=O)c1ccc(OCc2cc(Cl)c3c(c2)OCCO3)cc1F
",4.0319,0.762160490712,2.227006755222355
"O=C(/N=C1/NCCS1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
",2.1129,0.8267094497249999,3.2710438256567884
"CCOc1ccccc1CCC(=O)N1CCOC[C@@H]1C(N)=O
",0.7306,0.854171780994,2.6315145174361394
"C[C@@H](CNC(=O)NC1CCN(S(=O)(=O)C2CC2)CC1)[NH+](C)C1CC1
",-0.6922,0.5872208307410001,4.160004245436179
"CCC(CC)NC(=O)N[C@H](C)Cc1ccco1
",2.6984,0.796708075185,2.7125244809104885
"CCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
",1.5093,0.810797274014,1.982992758741148
"C/C(=C/C(=O)N1CCN(C(C)C)CC1)c1ccc(F)cc1F
",2.9207,0.79473276646,2.3047295110329102
"O=C(NCc1cccs1)Nc1ccnn1C1CCCCC1
",3.7715,0.8762157440360001,2.2984887817224915
"CN(CCc1ccccn1)C(=O)[C@@H]1CCC(=O)N(C2CC2)C1
",1.4835,0.835749524395,2.7959800261210037
"O=C([O-])CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S
",1.9448,0.543268994397,2.6579758033223517
"CCCc1nc(SC)ncc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
",3.7668,0.5572531517220001,2.298576890711063
"CC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(Cc2ccc(Cl)cc2)C1=O
",5.2427,0.51695924331,2.3431821255945198
"C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNC(=O)NC(CO)CO)cc2)C1
",-0.1002,0.4906724060230001,4.120558687766504
"CC[NH+]1CC[C@H](Cn2c(N)nc3c(C)ccnc32)C1
",0.24662,0.851361821303,4.640578373136356
"C[NH2+][C@@H]1[C@H](SC(C)C)CCC1(C)C
",1.8784,0.743763035149,5.087275514462295
"C[NH2+][C@H]1COC[C@@H]1C(=O)N(C)[C@H](C)Cc1cccs1
",0.3457,0.866307796109,4.479310528033771
"CN(CC(C)(CO)CO)C(=O)Nc1ccncc1
",0.5362,0.728518478049,2.6726232752854795
"CN(CC(=O)NC1CCCCCCC1)C[C@@H]1CCC[NH+]1C
",0.8244,0.8007933674750001,4.054201511582471
"C[C@@H](C(=O)N(Cc1ccc2c(c1)OCO2)C1CCCCC1)n1cccn1
",3.5343,0.8039306941680001,2.9118001717190527
"COc1ccc(N(CN2C(=O)CC[C@H]2C(=O)[O-])C(C)=O)cc1
",-0.2535,0.7732518377779999,3.213263351183038
"CC(C)c1noc(CCN[C@@H](C)c2ccc3c(c2)OCCO3)n1
",2.8575,0.8767331414499999,2.8583001865505366
"Cc1nnc(NC(=O)N[C@H]2CCCC[C@H]2C)s1
",2.54672,0.850353179799,2.9109815883754737
"O=C(Cc1cccc(F)c1F)N=c1[nH]c2ccccc2[nH]1
",2.4442,0.7466741162980001,2.6364759281244776
"CC[C@H](C)CN(C)C(=O)N[C@@H](C)c1ccc(C)c(F)c1
",3.88262,0.8435040350640001,2.8918729463385464
"Cc1cccc(Oc2ncccc2NC(=O)c2cn3c(C)cccc3n2)c1C
",4.69916,0.538776379274,2.3866421600472787
"CN(Cc1cc(-c2cccnc2)no1)C[C@]1(O)CC[NH2+]C1
",-0.1334,0.826437746059,4.026604194504113
"CCOc1ccc(C[NH2+]C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1Br
",2.9949,0.81547301808,5.591112652114138
"CC1(C)C(C(=O)N(C[C@H]2CCCO2)c2ccncc2)C1(C)C
",3.2758,0.842592392374,3.1194718127215
"CN1C(=O)[C@@](O)(CC(=O)c2ccc(N)cc2)c2ccccc21
",1.7058,0.672118858031,2.60059918977068
"O=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(CN2CCOCC2)cc1
",3.0393,0.680221746539,2.500632348412795
"C[C@H]([NH2+][C@@H](C)C(C)(C)C)c1nnc2ccccn12
",1.7883,0.904975268615,4.093446111490725
"Cc1cc(C(=O)NCc2ncc3c(n2)CCC3)c2ccc(C)c(C)c2n1
",3.36876,0.7743473058149999,2.507109323143496
"Cc1ccsc1C[NH2+]Cc1ccn(C2CCCCC2)n1
",3.02182,0.8924459244859999,3.4353569948699256
"CC(C)CC[C@](C)(O)CNC(=O)N[C@@H]1CCc2cc(F)ccc21
",3.2994,0.7393088512870001,3.2072724992889707
"COCCSCc1nc2cc(N)ccc2o1
",2.2896,0.640501849837,2.4807919536092005
"C[C@@H](Oc1ccccc1)C(=O)N/N=C\c1ccc(Cl)cc1
",3.2576,0.669506666044,2.2317228451976816
"O=C(O[C@H](c1ccccn1)C(F)(F)F)c1ccc(-n2ccnn2)cc1
",3.1227,0.668849461838,3.0505716418738995
"CCN(CC)c1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
",4.2835,0.605814314515,2.284006517914662
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccn(C)n2)cc1
",1.54442,0.8482150258969999,2.553178256338265
"Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1CC(=O)Nc1ccc(Br)cc1
",1.9202,0.50123187671,2.3210382545628754
"CN(CC(=O)N1CCOCC1)C(=O)C(C)(C)c1cccc(C#N)c1
",1.15308,0.841055393752,2.4743425941998094
"COC(=O)C1=Nc2nnnn2[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1ccc(OC)c(OC)c1
",2.6913,0.40917568036,3.3853219412385465
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCC1(c2ccccc2)CCCCC1
",2.8188,0.851001344495,2.7687570926075527
"CC[C@H](C)Cn1c(C(C)(C)O)nc2ccccc21
",3.3098,0.8825871723190001,2.7667254042896086
"O=C(Cc1ccc[nH]1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
",2.3343,0.92540978319,2.2853622157547235
"CCC(CC)(NC(=O)N1CCCCCC1)/C(N)=N/O
",1.8772,0.317092609142,2.701675866601441
"CC[C@H]1CCC[NH+](CCC(C)(C)O)C1
",0.8523,0.701693154875,5.027957788583331
"C[C@@H]1CC[NH+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)[C@H](C)C1
",1.0378,0.6162139448889999,4.491090399760463
"O=c1c2c3c(sc2nc(Sc2ccc([N+](=O)[O-])cn2)n1C[C@@H]1CCCO1)CCC3
",3.5801,0.337866479028,3.1834784320010225
"Cc1nn(C)c(C)c1C[C@H](C)C(=O)Nc1cc(C(C)(C)C)sc1C#N
",4.0849199999999986,0.861531179721,3.4306529084946025
"O=c1ccc(SC(F)(F)F)c[nH]1
",1.9868,0.698494981338,2.772545407561683
"COC[C@H](C)CC(=O)NC[C@@H]1CCC[C@@H]1CO
",1.1838,0.71450435555,3.3593640493748538
"CCc1nnc(-c2cn(CC(=O)Nc3c(C)cc(C)cc3C)c3ccccc23)o1
",4.81766,0.508714950778,2.363912201070944
"CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13
",3.7999,0.536765999074,5.2017516081497615
"CO[C@H]1CCC[NH+](C[C@@H]2C[C@@H]2c2ccccc2)C1
",1.4838,0.857812611988,4.618513806451366
"CCN(Cc1ccccc1)C(=O)C[NH2+]C(C)(C)c1nc(C)c(C)s1
",2.60714,0.8353011891159999,3.1152013354585497
"O=C(CCCn1cncn1)N[C@H](c1ccc(Cl)cc1)C1CC1
",2.9792,0.8449893766650001,2.7060923621720487
"N#C/C(C(=O)C=C1CCSCC1)=C(/[O-])Nc1cccc2ccccc12
",3.36968,0.510261602834,3.302049313099719
"Oc1ccc(/C=N/NC2=N[C@H]3[NH+]=c4ccccc4=C3N=[NH+]2)cc1
",-2.9336,0.368271045667,4.659406644798169
"C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@H]1Cc2ccccc2O1
",1.7441,0.8349442478,2.812243829385448
"COC(=O)CCNS(=O)(=O)c1ccc(Cl)nc1
",0.5764,0.640818886143,2.1045685885295193
"C[NH2+]CCC(C)(C)c1cc(I)ccc1OC
",2.1607,0.823586107172,3.4353670799994944
"Cc1ccc([C@@H](O)Cc2ncccc2C)o1
",2.56754,0.857127013144,2.7718761616523064
"Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1
",5.24314,0.34332860701300005,2.598998364469514
"Cc1nc(Nc2ccccn2)cc([C@H]2CC[NH+](C)C2)n1
",0.92562,0.8838146213860001,4.2576884610775485
"CCC[NH2+][C@H](C)c1cccc(NC(=O)OC(C)(C)C)c1
",3.068,0.859697872378,3.453465020156949
"CC(C)CCOCC[n+]1ccc(N(C)C)cc1
",2.1028,0.535381776897,2.6344672365050403
"CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)cn1
",0.0957,0.705767325863,4.205458708225455
"CCOc1cccc(-c2nc(-c3ccc(CNC(C)=O)o3)cs2)c1
",4.1049,0.704643874297,2.233612068204065
"CSCC[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
",4.0128,0.592806175052,4.23990379103213
"Cc1cccc(OCCN2CCO[C@@H](CC(=O)[O-])C2)c1
",0.21462,0.762857672648,2.9556909310881245
"O=C([O-])CNc1nccs1
",-0.6951,0.657699138419,3.276741344697492
"CCS[C@@H]1CC[C@H](NC(=O)NNC(=O)c2ccc(Cl)cc2)C1
",2.9582,0.7303189310670001,3.074067923275023
"COc1cccc2[nH]c(C(=O)N3CCC[C@@H](c4nnc(-c5ccsc5)o4)C3)cc12
",4.3078,0.5214857283959999,3.0356452775084577
"C[C@H](C[NH3+])S(=O)(=O)N1CCC(C)(C)C1
",-0.3215,0.734721186436,4.045956733534573
"Cn1cc(CC(=O)NNC(=O)NCCc2cccs2)c2ccccc21
",2.3554,0.614602176112,2.313251236176642
"Cc1cc(SCC[C@H](C)CCS)n(C)n1
",3.16672,0.6030180190300001,3.479124369835845
"CCCCC(=O)N(Cc1ccco1)c1nc2cc(C)c(C)cc2s1
",5.22954,0.5933538462919999,2.340270360551104
"C[C@@H](NC[C@@H]1CSc2ccccc21)c1ccccc1F
",4.3658,0.8582858438009999,3.079342572483384
"N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1
",3.82348,0.538466925113,2.1482766780609097
"CC(C)CN1C(=O)C(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O
",0.7294,0.453765616419,2.2896799692083167
"O=C(c1cc(Cn2ccc3ccccc32)[nH]n1)N1CCC[C@H]1CO
",2.0096,0.7746734289149999,2.9338158749093766
"Cc1[nH]c2ccc(C(=O)N3CCN([C@@H](C#N)c4ccccc4)CC3)cc2c1C
",3.80742,0.737174277707,2.764000038658944
"CC[NH+](Cc1cc2cc(OC)ccc2[nH]c1=O)[C@@H]1CCS(=O)(=O)C1
",0.1286,0.823449757418,4.156052130272352
"C[C@@H]1SCCC[C@@H]1Nc1cc([N+](=O)[O-])ccc1Cl
",3.9442,0.652276549132,3.3491879325268323
"CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc1
",4.18748,0.5610421594839999,2.6898193924382032
"O=C(COc1ccc(F)cc1)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
",3.5153,0.575085635334,2.280628703602396
"O=C([C@H]1CCC(=O)N(C2CC2)C1)N1CCC([NH+]2CCCCC2)CC1
",0.4472,0.8314276738869999,4.094066978588307
"CC(C)(C)[C@H]1NN[C@H](NC(=O)NCC2=CC=C[C@H]3N=CC=C23)S1
",1.658,0.638679016401,5.177085323096575
"Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)n(-c2ccc(F)cc2)n1
",4.06202,0.75268649715,2.7582902811730983
"COc1cc2c(cc1NC(=O)NC[C@H](C)C#N)oc1ccccc12
",3.87578,0.7379461936499999,2.7283218477600557
"Cn1cc(S(=O)(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)cn1
",2.9509,0.705739617359,2.7342291757676342
"COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)c1
",4.2119,0.710359458176,2.0538330624297387
"COc1cc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1
",2.5578,0.91362126977,2.201660652094713
"CNC(=O)Cc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1
",2.42082,0.67708402508,2.660179636569204
"CC(C)[C@H](NC(=O)C(=O)Nc1ccc(Cl)nc1)c1ccccn1
",2.582,0.66385418414,2.8062161612008847
"C[C@]1(C(=O)c2ccc3ccccc3c2)CCCO1
",3.5916,0.731046213976,2.7636318105207422
"COCc1cc(NC(=O)N2CCC[C@H]2C[C@H](O)c2cccs2)ncn1
",2.8045,0.8197057609039999,3.4716922042500213
"Cc1cc(F)ccc1C[NH+]1C[C@H]2[C@@H](C1)OCCN2C
",0.23182,0.844557489447,4.635506367414517
"O=C([O-])CCNC(=O)C1CCCCC1
",-0.1771,0.703144570221,2.4108888697158064
"COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3ccc(Br)cn3)c2n1
",4.7523,0.431723405142,2.5369180146386423
"NC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)CC1
",0.6026,0.843425235933,2.942425145496552
"N#CCSc1cccc(C(=O)Oc2cccc(NC(=O)C3CC3)c2)c1
",3.86998,0.469317528535,2.1896308678126117
"CCn1c2ccccc2c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)nc21
",3.7281,0.450304636497,2.5927259558151143
"Cc1ccc(Cn2c([O-])c(C(N)=O)c3snnc3c2=O)cc1
",0.38222,0.766770250227,2.9919770772371983
"CN(C[C@@H]1CCC[NH+](C)C1)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",-0.1942,0.770640287133,4.6779424421007585
"O=C(C1CCCC1)N1CC[NH+](Cc2ccccc2)C[C@H](O)C1
",0.4648,0.869911971023,3.925438123337059
"CCOC(=O)N[C@H]1CCC[NH+](Cc2ccsc2C(=O)OC)C1
",0.8281,0.798687648814,4.324960727245246
"COc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1
",0.3436,0.880802130523,2.3919786912980374
"O=C(c1cc(C2CC2)on1)N1CCc2nc([C@H]3CCC[NH2+]C3)ncc2C1
",0.9813,0.900291405052,4.059462317468038
"Cc1[nH+]c(N2CCN(Cc3ccncc3)CC2)ccc1I
",2.13092,0.7500347501629999,3.172786117279585
"CS(=O)(=O)N[C@@H]1CCC[C@H]1C[NH2+]C1Cc2ccccc2C1
",0.4351,0.8461976432070001,4.0854684346593935
"N=C1SCC=C1c1nc([C@@H]2CSCCO2)no1
",1.98157,0.889502158518,4.479545652759915
"Cc1ccc(NC(=O)CS(=O)(=O)CCC(C)C)cc1
",2.39442,0.87194316097,1.9592389887733856
"Cc1ncsc1C[NH+]1CCC[C@H](c2cn[nH]c2)C1
",1.13712,0.8832053914299999,4.9901476132234945
"COC(=O)c1ccccc1N(C)S(=O)(=O)c1c[nH]c(C(=O)[O-])c1
",-0.0101,0.7885531034379999,2.7511859268199874
"CCOc1ccccc1NC(=O)C(=O)N[C@H](C)CC
",1.9385,0.803157821531,2.2603579316036395
"CCSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1
",4.7904,0.616088516602,1.9925740113527224
"Cc1ccc(C[NH+](Cc2ccn[nH]2)Cc2ccco2)s1
",2.1579200000000003,0.732422466836,4.192712738540262
"Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OC[C@@H]2CCOC2)c1
",0.8866200000000001,0.7149550035369999,3.756703021921481
"CSCC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1
",3.1847,0.888102521426,2.955919766970116
"COc1ccc2[nH]cc(/C=C(/C#N)C(=O)NCc3ccccc3)c2c1
",3.3998800000000005,0.544398304668,2.177028159253565
"Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)o1
",3.43332,0.7575644229880001,2.105923082840832
"COC(=O)[C@H](C)N1CCC[C@@H](c2nc(C)no2)C1
",1.11892,0.761584738293,3.1657900863729864
"C[C@H]1CC[C@H]([NH2+][C@@H]2CCNC2)[C@@H]1C
",0.3463,0.649432391951,5.246845202997992
"CC(=O)Nc1ccccc1C[NH+]1CCC[C@H]1c1cccc(C)n1
",2.26842,0.911727815936,4.05891325852973
"COc1ccccc1C[NH+]1CCNC(=O)[C@H]1CC(=O)NCc1cccc(C)n1
",-0.01158,0.646092915012,3.9872644742745016
"CC(C)c1nc(CNc2ccccc2CCC(F)(F)F)no1
",4.3,0.827991364235,2.513165727930767
"CCCOc1ccc(CNC(=O)N[C@H](C)c2nc(C)cs2)cc1
",3.80072,0.785272052128,2.5352892344257363
"C=C1c2ccccc2C=Cc2ccccc21
",4.2319,0.493106339625,2.2332584589817195
"CC[C@]1(C)NC(=O)N(/N=C\c2cc(OC)c(O)c(OC)c2)C1=O
",1.4638,0.6378231145059999,3.053107111883268
"Cc1ccc(C2=N/C(=C3/C=CC=CC3=O)N(O)[C@@H]2C)cc1
",2.78412,0.799938534629,3.4101761568013327
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2cccnc2SCc2ccc(C(N)=O)cc2)C1
",1.2682,0.6189930701640001,3.7096106841089727
"O=C(CCCC1CCCC1)N(Cc1ccco1)c1ccccn1
",4.5683,0.7190173092919999,2.31616217116388
"COc1ccc(CN(C2CC2)S(=O)(=O)c2nc(C)cs2)cc1
",2.8134200000000003,0.8071878337970001,2.3968194479812084
"O=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCOCC1
",1.5517,0.840442304958,2.465279768274605
"CC[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)c1ccccc1
",4.0155,0.7844166835199999,2.2369365717038434
"COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1
",4.132619999999998,0.764695047694,2.4973286762012687
"O=C(Nc1ccc(Cl)c(Br)c1)c1c(F)cccc1F
",4.633,0.80620515168,1.9064033813943395
"C[NH+](C1CCSCC1)[C@H]1CCN(c2ccccc2)C1=O
",1.2022,0.916126007392,4.210234349671712
"C[C@H]1CC[C@](C#N)(C[C@@H]2Cc3ccccc3S2)C1
",4.4234800000000005,0.749019556799,3.9657511536294496
"COc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc(Br)c1O
",2.347,0.550116221222,2.654096690047039
"Cc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1
",5.44522,0.395044166479,3.737311436953052
"CC1(C)Cc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C(C)(C)[NH2+]1
",3.5393,0.6832823256470001,3.2402144233764822
"CC[NH+]1CCC[C@@H]1CNC(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
",1.87404,0.5542905518110001,4.17501997266898
"Cc1cccc(OCCCN2CC[C@@H]([NH3+])[C@H](C)C2)c1
",1.71622,0.828132006962,3.3514322192902046
"Cc1cc(C(=O)CSc2ccc(F)cc2)c(C)n1-c1nccs1
",4.66474,0.475469923213,2.3122308972341887
"Cc1ccccc1[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccccc2)CC1
",2.7385200000000003,0.754640289604,3.772382836007707
"CC(C)COc1ccccc1NC(=O)c1nc(Cl)ccc1Cl
",4.6755,0.769528876313,2.0057700154465308
"CCCN(CC(=O)[O-])C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-1.8385,0.593342839276,4.872569318198097
"O=C(c1cccc(Cl)c1)N(CC1CC[NH+](Cc2ccccc2F)CC1)C[C@H]1CCCO1
",3.5954,0.688558252948,3.682268312983293
"O=C(Cn1nnc(-c2ccccc2)n1)NCC(F)(F)F
",1.0186,0.922595336918,2.1582484876991312
"O=S(=O)(CCC1CC1)NC[C@@H]1C[C@@]12CCc1ccccc12
",2.61,0.8753702179620001,3.9226745825018297
"CC(C)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
",2.8541,0.492690624224,2.542466454794802
"COc1cc(C[NH+]2CC[C@@]3(CCOC3)C2)c(Br)cc1O
",1.3586,0.880546349481,5.057590806044093
"CSC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccco1
",4.0353,0.768160825994,2.4921717088351087
"Cc1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
",4.18722,0.708705674031,1.6693775422480588
"c1ccc2c(c1)c1ccccc1c1nc(N3CCCCC3)nnc21
",4.3215,0.470258820691,2.206757803990019
"C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)C[NH+]1CCC2(CC1)OCCO2
",-0.1873,0.687053043557,4.819351926594797
"C[NH+]1[C@H]2CC[C@@H]1CN(c1nc3c(s1)[C@H]([NH3+])CCC3)CC2
",0.0182,0.7887531783600001,6.291682737638296
"C[C@@H](CO)[NH2+][C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",0.7553,0.720541919052,5.897134789866625
"CNC(=O)CO/N=C/c1ccc(Br)cc1
",1.5456,0.673000740652,2.2063199319907305
"O=C(Nc1ccc(OC(F)F)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",3.4699,0.774156636863,2.447007791823502
"CCOCc1noc([C@H]2CC[C@H](C[NH3+])O2)n1
",0.0681,0.791478118924,4.256900647435089
"COc1cccc([C@@H]2SCCN2S(=O)(=O)c2ccc(C)cc2)c1OC
",3.44852,0.7795684662029999,2.664459801601497
"C(=N/c1ccc2c(c1)oc1ccccc12)\c1cccnc1
",4.7316,0.472710252457,2.2562194446079933
"COCC[C@@H](C)C(=O)Nc1cccc(Oc2ccncc2)c1
",3.485,0.831269363803,2.4848066478863355
"CCN(C(=O)Nc1cccc(C(C)=O)c1)[C@@H](C)c1cc2ccccc2o1
",5.2504,0.616067062981,2.657224657327172
"COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1
",4.4017,0.596672750435,1.708189823143675
"CC(C)[C@@H](NC(=O)CS(=O)(=O)[C@@H](C)c1c(F)cccc1F)c1ccccc1
",3.9541,0.7456069578550001,3.2004165084150884
"NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1
",1.3256,0.867368911986,2.306263757645452
"O=C(NCc1ccncc1)c1nnn(-c2ccccc2Cl)c1-c1ccncc1
",3.3077,0.554765678227,2.2949105465388357
"Cc1nc(COc2ccc(C[NH+](C)C[C@@H]3CCOC3)cc2)no1
",1.00822,0.836979393839,4.003788031517937
"Cc1ccc(NC(=O)CN2CCOc3ccc(Cl)cc32)cc1C
",3.79434,0.902356779352,1.9974183528554903
"OC1CCC([NH2+][C@H]2CCNC2)CC1
",-0.7848,0.552422517686,4.661564683276363
"COc1ccc([C@H](CNC(=O)c2cc(C)nc3ccccc23)[NH+](C)C)cc1
",2.16742,0.7071508702320001,3.1814672918666917
"Fc1cccc(C/[NH+]=C2\NC[C@@H](c3ccccc3)S2)c1
",1.84,0.906762466762,3.6872976146810696
"C[C@@H]1Cc2ccccc2N1C(=O)NCCOc1ccc([N+](=O)[O-])cc1
",3.1344,0.5073845218509999,2.5568138953950257
"C[C@H]1CCCN1NC(=O)OC(C)(C)C
",1.9104,0.7069033691490001,3.033602783430624
"Cc1nn(CCO)c(C)c1C[NH+]1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
",0.97424,0.6935139469439999,3.5175247472631237
"NC(=O)C1([NH2+]CC(=O)Nc2cccc(C(F)(F)F)c2)CCCC1
",1.0054,0.762596720311,3.2344760367100966
"CC(=O)N[C@@H](CCc1nc2ccccc2[nH]1)C(=O)[O-]
",-0.2499,0.8004005487260001,3.0390991842551967
"COC(=O)C1(NC(=O)[C@H]2CCC[C@@H](C)C2)CCSCC1
",2.3677,0.8135527197169999,3.434725170058224
"CN(CC(=O)Nc1cccc(F)c1)C(=O)CNC(=O)Cc1cccc2ccccc12
",2.7347,0.6290196801560001,2.048885073462173
"CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(OCC)c1
",3.9687,0.411687145137,2.3195521010084046
"CN(CC(=O)N1CCOC[C@@H]1C1CC1)C(=O)c1cccs1
",1.4575,0.8543907428280001,2.9757331320294953
"CCNC(=O)NC(=O)[C@@H](C)Nc1ccc2c(c1)CCC2
",1.8214,0.79012346418,2.5675674926844234
"CCc1nnc(NC(=O)CSc2c(C(C)C)cnc3c2c(=O)n(C)c(=O)n3C)s1
",1.9003,0.593406320149,2.7996717374900677
"CC(C)CNC(=O)c1cc([C@H]2CN(C(=O)COc3ccccc3)CCO2)nc2ccccc12
",3.5995,0.583605417928,2.8061172337263844
"NC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)cc2Cl)c2ccccc21
",2.2859,0.762946414962,2.7590333187795526
"O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
",4.5393,0.6807698176739999,2.6298999952238127
"CS[C@H]1CC[C@H](NC(=O)Cc2coc3cc(C)c(C)cc23)C1
",3.99244,0.8942480590970001,3.311408866203063
"COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(F)cc2F)c1
",3.6541,0.626057259481,3.030908868363433
"COc1ccc(Cl)cc1C1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)O1
",3.4218,0.60897209163,2.3785358515612582
"O=S(=O)(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc(F)ccc1F
",2.4557,0.80907723499,2.6493650651460445
"CCOC(=O)[C@]1(NC(C)C)CC[C@@H](N2CCOC[C@@H]2C)C1
",1.5595,0.7878617031999999,3.9028426004671743
"[NH3+]C[C@H]1CCCC[C@@H]1COC(=O)Nc1ccc(Cl)cc1
",2.9368,0.8890304908359999,3.294001095448622
"O=C(Cc1c(F)cccc1F)Nc1ccc(Cl)nc1
",3.1944,0.8656109796610001,1.9854881307523835
"C[C@H]1CN(C(=O)Cc2cccs2)c2cc(Cl)ccc2O1
",3.7581,0.820498371117,2.7742310120597846
"O=c1c2ccccc2nc(-c2cccnc2)n1-c1ccc(Br)cn1
",3.6052,0.5205533507869999,2.153205331462546
"O=S1(=O)N=C(N/N=C\c2ccccn2)c2ccccc21
",1.1542,0.671237781071,2.5731598272216765
"N#C[C@H](OC(=O)c1ccc(OCC2CC2)nc1)C1CC1
",2.32938,0.7439907321510001,3.103371613563544
"Cn1cnc(CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)n1
",1.7182,0.737969091013,2.6503411651940314
"Cc1cc(-c2cc(C(=O)N3CCCN(C(=O)OCC(C)C)CC3)c3cnn(C(C)C)c3n2)c(C)s1
",5.29804,0.461267628621,2.7578564894348467
"C=CCNC(=O)COc1ccc(C)nc1C[C@@H](C)[NH3+]
",0.24392,0.7093905028309999,3.480845801426123
"O=C(N1CCc2c1cccc2[N+](=O)[O-])[C@]12CC[C@H](C[C@@H]1Br)C2
",3.4376,0.448698206225,4.716740318215479
"CCOc1ccc([C@H](O)C2([NH+]3CCCC3)CCCC2)cc1
",2.1102,0.874160480087,4.074359806105627
"CCSc1ccc(Cl)cc1C(=O)Nc1cc(C(N)=O)ccc1C
",4.1116199999999985,0.76828306956,2.0147265861606467
"COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCC(=O)CC1
",1.5579,0.8383194560189999,2.249677826614453
"Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12
",4.83022,0.438433505553,2.4601904506455683
"COc1ccc(OC)c(NC(=O)N2CCC[C@@H](OC)C2)c1
",2.3465,0.926686024011,2.408587630073823
"C[C@]1(c2ccccc2C(=O)[O-])NN=C(c2ccccc2)S1
",1.921,0.945375708897,3.4243082298130667
"NS(=O)(=O)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1
",1.2819,0.784200976963,1.7110736672046034
"O=C(/C=C/c1c([O-])[nH]c2ncccc2c1=O)c1ccc([N+](=O)[O-])cc1
",1.801,0.336940572051,2.844151236176643
"CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C
",1.61144,0.905827255542,3.6685432029398335
"CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+]([C@@H]1CCSC1)CC2
",1.0461,0.812463339459,4.518757477456225
"CCC[NH2+]Cc1cnn(-c2ccc(Cl)cc2)c1CCC
",2.9516,0.775123044346,3.2041004107760527
"O=C(Nc1cnc(-c2ccccc2)s1)c1csc([C@H]2CCCO2)n1
",4.3704,0.721102748066,3.022533058007969
"COc1ccc(-c2cnc(CNc3cccc(-n4nnnc4C)c3)o2)cc1
",3.24642,0.553796381278,2.3382829238633387
"CCc1ccc([C@@H]([NH3+])c2cc(Cl)cc(Br)c2OC)o1
",3.5978,0.8971475169850001,3.5640611860415095
"O=C(NN=C1CCCc2ccccc21)C(O)(c1ccccc1)c1ccccc1
",3.7793,0.666299694719,2.2867598898784234
"C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N(C)c1ccccc1
",3.4559,0.524104476837,2.6390634349878663
"CCOC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])c(C)c1
",2.47002,0.524351520952,2.283696214971858
"Cc1ccc(CC(=O)N2CCN(C(=O)c3cc(C)cc(F)c3)CC2)cc1
",2.96964,0.841994124129,1.9319405537418481
"N#Cc1cc(F)ccc1CN(C[C@H]1CCCO1)[C@@H]1CCSC1
",3.18388,0.822577363965,3.456477546413982
"CCCN[C@H](c1nccs1)c1cncn1C(C)C
",3.0095,0.86263113888,3.296221664332089
"CO[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@@H]3[C@]21C
",1.6147,0.765970417643,4.650580117744625
"COc1ccc(F)cc1NC(=O)CSc1cccc(Br)c1
",4.3276,0.7635645365129999,1.8392884704973584
"CN(C)c1ncccc1C(=O)N1CC=C(c2ccccc2Cl)CC1
",3.7305,0.828746965221,2.36818461394477
"CO[C@H]1CCC[C@@H]1OC(=O)c1ccc(C)cc1
",2.71932,0.7506472480609999,2.645830626837011
"N#CCCN(Cc1cccnc1)Cc1cccc(Cl)n1
",3.04588,0.757318958722,2.4157290579909048
"CC(C)n1cc2cc(NC(=O)C(=O)NCC(C)(C)C(N)=O)ccc2n1
",1.1834,0.713703517262,2.6925141523649323
"CC(C)[C@H](C)N(C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)C1CC1
",3.7373,0.867833422617,3.1982489468885724
"Cc1cc(NC(=O)[C@@H]2CCCN2C(=O)c2cccc(F)c2)no1
",2.36542,0.943483040545,2.5118040273251445
"COC(=O)c1nc2n(n1)[C@@H](c1ccc(C)cc1)C=C(c1ccccc1)N2
",3.42912,0.7207954445229999,3.154413791152251
"COCCn1nc(C)c(NC(=O)N(C)CCc2ccccc2)c1C
",2.8527400000000003,0.842859085174,2.172021782176012
"NC(=O)[C@H]1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)C1
",0.3453,0.7471660199629999,5.0406106263058135
"C[NH2+]Cc1ccc(C[NH+]2C[C@@H](C)[C@H](C)C2)o1
",-0.3565,0.745835580936,5.79167021265248
"CCN(CC)c1ccc(C(=O)N(C)[C@@H](C)c2sc(C)nc2C)c(O)c1
",4.14494,0.8075268752249999,3.045609875408287
"Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)ccc1[N+](=O)[O-]
",3.12952,0.662711111463,3.0911260913398566
"COc1ccc2cc(C(=O)N(CC(C)C)CC(C)C)c(=O)oc2c1
",3.5558,0.741326813242,2.258246058427888
"Cc1cc(C)c(C#N)c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1
",2.88252,0.692057294857,3.058553219132317
"O=C([O-])c1cn(C2CN(CC[NH+]3CCCCC3)C2)nn1
",-2.4329,0.685718776054,4.432900410776052
"Cn1c(=O)ccn(CC(=O)NCCc2ccc3c(c2)OCCO3)c1=O
",-0.3229,0.8301964719059999,2.3488304344431654
"CC[C@](C)(CCN(C(C)=O)[C@H]1CCOC(C)(C)C1)c1ccccc1
",4.5505,0.7314603739409999,3.4911055902452173
"O=C(Cn1c(=O)cnc2ccccc21)N(Cc1ccccc1)c1ccccc1
",3.6299,0.525782240406,2.0256467566701666
"Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3CCCc4ccccc43)C2)n1
",3.1785400000000004,0.8327505418019999,3.2659768196346377
"Cc1ccc(C)c(S[C@H](C)C(=O)NCc2ccccc2)c1
",4.10044,0.810575900142,2.250767291090773
"Cc1cc2nnc([C@@H]3CCOC3)n2c2cc(Cl)ccc12
",3.3482199999999995,0.676113479815,3.0414735082206104
"Cc1ccc([C@@H]2C[C@H](C)CC[NH+]2CC(=O)N2CC(=O)Nc3ccccc32)o1
",1.92922,0.8750723334810001,4.437964071708706
"CCn1cc([C@H]2OCC[C@H]2C[NH2+]Cc2ccc(C(N)=O)cc2)cn1
",0.8431,0.801584046654,4.1143003606921615
"CNC(=O)c1ccc(/C=C/C(=O)OCc2coc(-c3ccccc3)n2)cc1
",3.4578,0.5249375528469999,2.1808076186427563
"O=C(NCC(F)(F)F)c1cccc(NC(=O)c2ccc(F)cc2F)c1
",3.5092,0.803450777352,1.9409584759956484
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
",4.9983,0.592120947214,2.072147538658946
"Cc1cccc(S(=O)(=O)[C@H](C)C(=O)Nc2cc(F)ccc2F)c1
",3.07412,0.91984063032,2.496263935704608
"Cn1ccnc1S(=O)(=O)CCCCC#N
",0.8876799999999999,0.710538311506,2.7883725184286816
"C[C@H](OC(=O)c1sccc1-n1cnnn1)c1nccs1
",2.0983,0.689199872095,3.3018146222789664
"NC(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1
",1.5194,0.853065595937,2.23682528424159
"COc1ccc(CN2CCO[C@@H]3CCCC[C@@H]32)cc1[N+](=O)[O-]
",2.7468,0.628589997924,2.996825314271123
"Cc1cc2c(n1-c1ccc(C(=O)NCc3ccccc3)cc1)CCCC2
",4.594519999999998,0.704985137811,2.0225039833907856
"O=Cc1ccccc1OCCCC[NH+]1CCCCC1
",1.7269,0.6036756398390001,3.5000624050629785
"O=C(Cn1nc2n(c1=O)-c1ccccc1C1=[NH+]CCCN12)NCc1cccs1
",-0.5372,0.64664031162,3.3881066065763594
"CN(Cc1ccc(Cl)nc1)[C@@H]1CCC[NH2+]C1
",0.8926,0.808735824377,4.0235719476054825
"O=C(NCC1([C@H](O)c2ccccc2)CC1)c1c(O)cccc1O
",2.3414,0.682641699744,2.948095968893192
"O=C([O-])COCCNC(=O)c1ccn[nH]1
",-2.094,0.55784689144,3.008018833089632
"Cn1cc(Br)cc(NC(=O)c2ccc3c(c2)OCO3)c1=O
",2.1288,0.903464843528,2.1723659150866688
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)NNC(=O)c1cccc2ccccc12
",1.3430000000000002,0.595725319222,3.3710248680753274
"CC(C)N(C(=O)[C@@H](C)[NH+]1CCCN(C(=O)c2ccc(F)cc2)CC1)C(C)C
",1.5904,0.8533306788789999,3.948321250248598
"O=C(Cn1cnnn1)NCCc1c(F)cccc1F
",0.3102,0.865439795684,2.2983668922424663
"C[C@H](Sc1nncs1)C(=O)NC(=O)NCc1cccs1
",2.1062,0.824601365493,2.9474925505213214
"C[C@@H]([NH2+][C@H](C)c1cccc(F)c1F)c1ccc(NC(=O)NC2CC2)cc1
",3.6343,0.7049697788,3.549506995998578
"CN(C(=O)[C@@H]1CC(c2ccccc2)=NO1)c1ccc(C(N)=O)cc1
",1.9415,0.938170640305,2.701523431470463
"O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)c1ccco1
",5.1606,0.51717909039,2.822271761206114
"COC(=O)C1=C(C)C(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)=N[C@H]1C
",0.875,0.7219727258759999,3.653432283024983
"CO[C@H](C)c1nc(C[S@](=O)CCc2scnc2C)cs1
",3.10682,0.772615213537,3.9996012689593217
"O=C(c1cnc(-c2ccccn2)nc1)N1C[C@H]2C3CCC(CC3)[C@H]2C1
",3.0468,0.8371916567659999,3.9649888895791165
"C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C1CCCCC1
",4.85944,0.5231946613,2.2653835042955635
"Cc1nc2cc(NC(=O)C(=O)NC[C@H](C)C[NH+]3CCCCC3)ccc2o1
",0.8958200000000001,0.702699189049,3.943721125871585
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)NCCCN1CCCCCC1=O
",1.8215,0.703504744768,2.8245810324588887
"O=C(Nc1ccccc1)c1cc2c(s1)CCN(C(=O)c1cccc3nscc13)C2
",4.8086,0.495656638114,2.5221590391682853
"CCS(=O)(=O)CCNC(=O)CNC(=O)c1cc2ccccc2[nH]1
",0.4486,0.695656290326,2.2328832825892193
"COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1
",5.1346,0.302102505128,2.1912547125235218
"COC(=O)[C@H]([C@@H](c1ccc(Cl)cc1)c1c[nH]c2ccccc12)[N+](=O)[O-]
",3.7715,0.414442591,3.2156531932610104
"CCOc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)cc1
",4.1827,0.749306018827,4.141590978990871
"C[C@@H](C[NH+]1CCCCC1)NC(=O)N(C)Cc1ccc(Cl)s1
",2.0002,0.8553448842460001,4.203786065536665
"C[C@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2ccccc2)on1
",1.9188,0.801376085116,3.9296824533820782
"CC[C@@H](CC#N)NC(=O)CCCCO
",0.95748,0.6069497675609999,2.7963925634940883
"O=C(Nc1ccncc1)c1cc(C(=O)Nc2ccncc2)cc(N2C(=O)c3ccccc3C2=O)c1
",3.7818,0.421629237246,2.3010997444344152
"CCOc1cc(CNC(=O)C(C)(C)c2cccc(C#N)c2)ccc1OC
",3.5595800000000004,0.807048848026,2.182221797155968
"Cc1ccc2c(c1)[C@H](NCc1cccc(N(C)C)[nH+]1)CCCO2
",2.87862,0.935904650931,3.773216270466619
"COCCCn1ccc(NC(=O)C(=O)N2CCC[C@H]([NH+](C)C)C2)n1
",-1.0064,0.540732270824,3.85094046733188
"CCc1cc(C#N)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1
",3.99608,0.650562783336,2.404225664879066
"COc1ccc([C@H]2CCCN2C(=O)C[NH+]2CCC[C@H]3CCC[C@@H]32)cc1OC
",2.2147,0.8630019710719999,4.312461352457124
"Cc1cccc(Sc2nccnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
",4.50362,0.506271267648,2.389658226003073
"Cc1ccccc1NC(=O)c1c(C)n(C)n(-c2ccccc2)c1=O
",3.04514,0.796772924318,1.9562987052529337
"CNC(=O)[C@@H](C)C[NH+](C)CCc1ccc2c(c1)CCO2
",0.0608,0.793412819957,4.131965554673608
"CCC(C)(C)NC(=O)[C@H](C)[S@](=O)Cc1ccc(F)cc1F
",2.9068,0.8693453516930001,3.3194350080859687
"O=C(CCn1ccc2c(Cl)cccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",2.0161,0.778404421815,2.9167211406494875
"COc1ccc(C(C)C)cc1S(=O)(=O)N1CC[C@@H](c2cc3nc(C)cc(O)n3n2)C1
",3.05352,0.660517597943,3.239754675483315
"Cc1ccc(CSCCNC(=O)NNC(=O)c2cccnc2)cc1
",2.26742,0.5555766576560001,2.1311806300769742
"O=C(CC(c1ccccc1)c1ccccc1)Nc1nc[nH]n1
",2.9654,0.751883826037,2.450055901565456
"CC(C)CO[C@H]1CC[NH+](Cc2ccsc2)C1
",1.5779,0.8322193441519999,4.773100312986927
"Cc1ccc(CCNC(=O)C(=O)Nc2cccnc2Cl)c(C)c1
",2.6492400000000003,0.6656700599750001,2.069351551819988
"CCCCN(C(=O)N[C@@H](C)c1nc(C)cs1)[C@H](C)c1ccccc1
",5.08542,0.729332457822,3.0172597077694814
"CCc1ccc(O)c(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1
",3.9814,0.598725402672,2.37268868807802
"CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nc2ccccc21
",4.25602,0.535909314977,2.9882920892070715
"CC1CC[NH+](CCCNC(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1
",0.6971,0.624214579662,3.9088183219492016
"CC[NH2+][C@@H](CC1CCC1)c1ncc[nH]1
",1.2243,0.73590695238,4.317192887380728
"CC(=O)Nc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2F)cc1
",2.9115,0.4008687152130001,1.9113551575892185
"CC[C@@H]1CN(CCn2cc[nH+]c2C)c2ccccc2C[NH2+]1
",0.97282,0.90654579327,4.7817053294347565
"O=C1N(c2c(F)c(F)c(F)c(F)c2F)N=C(c2ccccc2)C1(Br)Br
",4.6191,0.253646136134,3.011984186808101
"Cc1noc(C)c1[C@H](C)NC(=O)c1c(F)cccc1Cl
",3.57494,0.918669032976,2.766790661182592
"O=C(NCCc1ccccc1)[C@H]1CCCN(C(=O)C2=C[C@H]3N=CC=C3C=C2)C1
",2.4595,0.858888024228,3.570422340128162
"C=CCNC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2
",1.3053,0.6611004438629999,2.595719572707461
"COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(C)no2)CCCCC1
",3.17792,0.836666735572,2.7025901372755445
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)c1cccc(C2OCCO2)c1
",2.5467,0.624856293379,2.833538283000808
"COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(C)c2Cl)CC1
",3.82132,0.7385127947679999,2.08566025869443
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1Sc1cnccn1
",2.32952,0.934276634647,3.8998806066064304
"Cn1ccnc1[C@@H](NC(=O)c1nccc2ccccc12)c1ccc(F)c(F)c1
",3.7659,0.570829780941,2.7770431155820208
"CCc1cnc(CN(C)C(=O)[C@H](Cc2ccccc2)n2nnnc2C)s1
",2.44282,0.6381677044990001,3.154331312981773
"Cc1nc(C(C)(C)NC(=O)NCCCN2C(=O)CCC2=O)sc1C
",1.83334,0.607574383125,2.7628851116823245
"NS(=O)(=O)c1cscc1Br
",1.158,0.812813175088,3.0239261714092414
"Cc1nc2ncnn2c(NCCc2cccc(C(=O)N(C)C)c2)c1C
",2.09754,0.77406109743,2.4954595878249943
"CCC[C@@H](NC(=O)c1cccc2ncccc12)C(=O)Nc1cccc(N2CCCC2)c1
",4.3722,0.574360000701,2.5413575437525253
"CC(C)C1CCC([C@H]([NH3+])[C@@H]2CCOC3(CCCC3)C2)CC1
",3.7987,0.8186958538860001,4.493260736347984
"CCc1nn(C)cc1NC(=O)c1cc(OC)cc(OC)c1
",2.252,0.918637392975,2.259851312739862
"CCC[C@@H](C)[C@H](O)[C@@H]1CCO[C@]2(CCOC2)C1
",2.3692,0.822882330256,4.65281850491748
"C[NH2+]C[C@](C)(O)Cc1nc(C)c(C)s1
",0.24664,0.774366204497,4.357564529792368
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccc(OCC(F)(F)F)nc1)C2
",1.3507,0.863761501693,5.220916495968026
"O=S(=O)(NCCNc1ccc(-n2cccn2)nn1)c1cccc(F)c1
",1.1918,0.619935979474,2.415214697715104
"O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccccc1
",2.9234,0.628723649138,2.5189187120491585
"CCC[NH+](Cc1cn(C)c(=O)n(C)c1=O)[C@@H]1C[C@H](OCC)C1(C)C
",0.0825,0.7869760772419999,4.776886061213352
"CCn1c(C[NH+]2CCC(Cc3cccnc3)CC2)nc2c(F)cccc21
",2.6279,0.762845517863,3.469603780961637
"CN1CCN(C(=O)c2cnn(C)c2)C[C@@H]1C(N)=O
",-1.3384,0.744937535417,2.9190415738343507
"COC1CC[NH+](CCNC(=O)c2cc3cnn(C(C)C)c3nc2C)CC1
",0.74412,0.810615865018,3.6834714283466963
"Cc1ccccc1-c1noc(-c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)n1
",3.78754,0.462676748981,2.484429892020721
"Cc1cncc(C(=O)N2CCCCC[C@@H]2CC(C)C)c1
",3.82092,0.813232183335,2.678959800376731
"C[NH+]1CCC(O)([C@@H]2CCOC3(CCC3)C2)CC1
",0.3753,0.709802051238,5.249846762140812
"C[C@H](NC(=O)CCCl)c1ccccc1
",2.4927,0.76147833743,2.1004428282091308
"Cn1cc(C(=O)N2CCCCc3cc(Br)ccc32)ccc1=O
",3.1309,0.772924762976,2.242576955201645
"CCc1cccc(C)c1NC(=O)COc1cc(C)c(Cl)c(C)c1
",4.84516,0.8134076452619999,1.9981815312155928
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)[C@H](Oc1ccccc1)c1ccccc1
",3.7364,0.8670473659729999,3.511879033928917
"CC[C@@H](O)[C@@H]1CN(C)CCO1
",0.0879,0.636222261827,3.6361943812936848
"Cc1nc(S(=O)(=O)N[C@@H](C)CCC(C)(C)C)cn1C
",2.22162,0.905243553419,3.1624446361079266
"O[C@H](CNCc1ccc2ccccc2c1)c1ccccc1
",3.663,0.725660875416,2.1271774605822973
"CN(C)[C@@H](CNC(=O)c1ccccc1F)c1cccs1
",2.9199,0.910774313413,2.413882602574532
"CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]
",0.7143,0.819811775582,3.2287211155692117
"CC[C@@](C)([NH3+])C(=O)N1CCC[C@H]1C(=O)NC1CC1
",-0.3334,0.74599273471,3.621617932526832
"COC(=O)[C@H]1CN(Cc2c[nH]nc2-c2ccc(OC)cc2)CCO1
",1.4591,0.8444316101680001,3.1097880488224194
"CN1CCN(C(=O)CCNC(=O)c2ccccc2)CC1
",0.5805,0.890998080078,1.6674518277801005
"Cc1cccc(N/N=C2\N=C(c3ccccc3)OC2=O)c1
",2.72402,0.6903741831649999,2.3430269747827386
"O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC1
",2.737,0.849780476022,2.07117836844278
"C[C@H](CN(C)c1ccccc1)C(N)=[NH2+]
",-0.1248,0.531934050318,3.2399613894050194
"O=C(NCCc1ccsc1)[C@@H]1CC(=O)N(Cc2ccco2)C1
",2.0485,0.890557555018,2.7549894088753457
"CCc1nc(NC(=O)c2ccc(C[NH+]3CCNC(=O)[C@@H]3C)cc2)nn1C
",-0.467,0.70079690783,4.222912870603425
"O=C(CCc1cccs1)N[C@H]1CCCCNC1=O
",1.4656,0.875294402236,2.697609621171628
"CCCCn1nc(C(=O)O[C@H]2CCCC[C@H]2CC)ccc1=O
",3.169,0.746630351887,3.1008468314636097
"COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)C2CC2)cc1
",4.4175,0.613394246045,3.1609607088717113
"C[C@H]1CCCN(c2ncnc(Nc3ccccc3Cl)c2N)C1
",3.6921,0.878423262345,2.6368593951390835
"CCC[NH2+]Cc1cc(C)c(OCc2ccccn2)c(C)c1
",2.75084,0.790225543781,3.0940220819706314
"CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(C)=O)c1nc2ccccc2[nH]1
",2.2909,0.765279662527,3.1831371236037604
"Cc1[nH+]cn(C[C@@H](C)N[C@@H](C)C(=O)OC(C)(C)C)c1C
",1.62734,0.8422658388809999,4.312091082991444
"CCC[NH+]1CCN(C(=O)CCC(=O)N2CCc3c(c(C(=O)Nc4cccc(F)c4)nn3C)C2)CC1
",0.6135,0.612646499099,3.444743433418699
"Clc1nnc(SC2COC2)c2ccccc12
",2.7741,0.818601723599,2.74319161916104
"Cc1cccc(C)c1OCC(=O)Nc1nc(-c2cccs2)ns1
",3.90094,0.736478854479,2.324940472274534
"CCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)cc1
",3.294,0.725883051035,2.966330833012563
"CC(C)c1ocnc1C[NH+]1CCC(N2CCCCC2=O)CC1
",1.3578,0.92352348733,4.037927752791153
"COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
",4.4272,0.616162070423,1.9092046831167424
"CCc1ncc(CNCC(=O)NC2CCCCC2)s1
",2.244,0.84260474519,2.3552394330350084
"COCc1cc(N2CCC([NH+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)ncn1
",0.5091,0.8123606893909999,4.2396255296215966
"CCn1cc(NC(=O)c2cc(C)nc3c2c(C)nn3C(C)C)cn1
",3.09774,0.7889195401160001,2.5112237130809287
"CCn1c([C@H]2CCC[NH+]2Cc2ccoc2)nc2ccccc21
",2.5692,0.8011399060780001,4.303891485023448
"C[C@H]1CCC[C@@H](NC(=O)NCCCN2CCOCC2)C1
",1.5866,0.760134033273,2.8297728112101748
"C[C@@H](O/N=C(/N)c1cccs1)C(=O)Nc1cccc(C#N)c1
",2.28388,0.5029795283199999,2.8550160062698864
"Cc1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)cs1
",3.21342,0.660951077168,2.2711318187252183
"CSCc1cccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccccc3)c2)c1
",4.6027,0.568259917814,1.9157188908165088
"Clc1cccc(-c2ccc(C[NH+]3CCC[C@H](N4CCOCC4)C3)o2)c1
",2.4795,0.906255391076,4.048925156432974
"CCC(=O)N(C)c1ccccc1C(=O)NC[C@H]1CCO[C@H]1C(C)(C)C
",3.2404,0.87613441849,3.367080665788482
"Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2O)c(Br)c1
",4.1775400000000005,0.769385501702,2.36924104349073
"NC(=O)c1cccc(OC(=O)CCN2CCCC2=O)c1
",0.7034,0.644031579786,2.079505905281549
"O=C1OCCN1Cc1cc(F)cc(Br)c1
",2.5404,0.8275144458570001,2.329372679243477
"COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)ccc1O
",3.8616,0.429260632321,2.337828795846118
"Cc1ccc([C@@H]([NH2+]Cc2ccc(NC(=O)c3ccco3)cc2)C2CC2)cc1
",4.05502,0.642397774574,3.2450396836449533
"Cc1noc(C)c1COc1ccc(CC(=O)Nc2cc(C(C)(C)C)ccc2O)cc1
",5.05474,0.534659174807,2.2419976657317022
"C[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1Cl
",3.8022,0.8356866797239999,2.240680206530556
"COc1ccc(NC(=O)COc2c(Cl)c(C)nc(C)c2Cl)cc1
",4.03134,0.848067299817,2.1263859268199865
"COc1nn(C)cc1C(=O)NCc1ccccc1
",1.3587,0.89404032154,1.89030411377472
"CCN(C(=O)Cc1cccc(F)c1F)c1ccccc1
",3.5604,0.815017099165,1.939528707479349
"CCCc1ccc(S(=O)(=O)N[C@H]2COc3c(cccc3OC)C2)cc1
",2.9297,0.8515387068699999,2.649897102328937
"Cc1ccc([C@@H](C)OC(=O)c2ccc(N3CCNC3=O)cc2)cc1
",3.44262,0.858115455245,2.515355784411641
"N#Cc1cccc(OC[C@@H](O)C[NH+]2CCSCC2)c1
",-0.07032000000000001,0.81595990488,4.2050616647935275
"O=C(CCn1cnnn1)N[C@H]1CN(C(=O)C2CCC2)C[C@@H]1C1CC1
",0.2165,0.823945029728,3.4411362155023104
"CC(C)c1ocnc1CSc1nnc(-c2ccncc2)n1C
",3.2808,0.6616011959979999,2.79749918136258
"COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4ccc(SC)cc4)C3)CC2)cc1
",3.8439,0.659009713712,2.554442886150918
"CCC(=O)Nc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1C
",4.12372,0.676024619587,1.911069965273633
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",4.3038,0.750928260581,2.6405764575370387
"CCc1ccc(CCC(=O)NC#N)cc1
",1.77888,0.601665453433,2.0415539979247974
"C[NH2+][C@H](Cc1ccc(OC)c(Br)c1)[C@H]1CSCCO1
",1.694,0.887643746322,4.2123758090337935
"Cc1cc2nc(C(=O)N3CC[C@H](c4ccccc4F)C3)cc(C)n2n1
",3.1149400000000003,0.7119839196019999,2.835511620205427
"Cc1nc2ccccc2nc1N1CCN(CCOC(C)C)CC1
",2.48522,0.847155642351,2.179186626120688
"Cc1cccc(/C=N\NC(=O)c2cccs2)c1
",2.82042,0.649989960476,1.9596854201451104
"O=C(Cn1ccnc1)N[C@@H](c1ccccc1)c1cccc(Cl)c1
",3.4423,0.7643855267199999,2.4837115006096098
"COCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)oc2ccccc12
",2.81434,0.742973732921,2.417691675737082
"CC[C@H](NC(=O)CNC(=O)c1cccc(C)c1)C(=O)OC
",0.79262,0.771734840988,2.2943369747523388
"CC[C@@H]1C[NH2+]C(C)(C)CN1Cc1ccnc2ccccc12
",2.171,0.939811718028,3.6377143836592207
"[NH3+]Cc1ccccc1OCCn1ccccc1=O
",0.6692,0.8563571862880001,2.5743213431516794
"CC[C@@H]1CCCC[C@@H]1NC(=O)C[C@H]1OCCc2ccccc21
",3.7755,0.8916075314569999,3.2647706047947054
"COc1ccc(NC(=O)C(=O)NCC(C)(C)c2ccccc2)cc1C
",3.03612,0.813117371111,2.010222473634837
"CCOCCC[C@@H](CCl)c1ccccc1F
",3.9648,0.503127427301,2.7627346231907683
"CCC[C@@H](C)COc1ccc(F)cc1N
",3.2229,0.747062666495,2.478533750698885
"CC[NH+](C)[C@@H](C)C(=O)NCc1ccccc1Cl
",0.8793,0.817210684638,3.717593670315273
"COCCOC1CC[NH+](Cc2ccc(-c3ccccc3)o2)CC1
",2.1569,0.798040624147,3.3550879630190824
"CC(C)c1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
",2.4786,0.7967765540889999,2.9162837509139687
"COC(=O)[C@@H]1CN(C(=O)N(CC(=O)[O-])C(C)(C)C)C[C@H]1C
",-0.3023,0.690678253687,3.955349973120933
"C[C@@H]1CCC[C@@H](C(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)C1
",3.3602,0.8633386281059999,2.757980665788484
"CCCCN/C([O-])=C(\C#N)C(=O)c1coc(Br)c1
",1.7099799999999998,0.286120733108,3.4569909361959965
"NC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2c2ccccc2F)c(Cl)c1
",2.7152,0.897463076804,2.9744564622010583
"CC[C@H](COC)NC(=O)c1ccccc1Cn1cncn1
",1.4812,0.8458508777439999,2.7008559221207595
"COC(=O)[C@@H](C)NCc1ccccc1
",1.3377,0.741279225514,2.048626260161793
"Cc1noc(C)c1CCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1
",2.04494,0.621339943005,2.202748226143198
"COCCC[NH+](C)[C@H]1CCc2ccc(OC)cc2[C@@H]1N
",0.561,0.7627036137809999,4.3246191899774065
"CSC(C)(C)CNC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1=O
",2.8861,0.8464996752670001,3.1106362504865985
"COc1ccc(OCC(=O)Nc2cc(-n3nnnc3C)ccc2F)cc1
",2.13592,0.72937629455,2.060939468673638
"Cc1nn(CC(=O)NC[C@@H](C)c2cccs2)c(=O)c2ccccc12
",2.6863200000000003,0.772644661232,2.700122526493088
"Cc1cc2n(n1)CCC(=O)N2CC(=O)NC(C)C
",0.45282,0.864426432521,2.5664147980484313
"COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)NC1CCCC1
",4.4752,0.6600087205430001,2.0239465979170994
"COc1ccccc1NC(=O)COC(=O)c1cc(C(C)=O)n2ccccc12
",2.946,0.530481582337,2.223051467910897
"CC(C)[C@@H](NC(=O)c1cc(C#N)cs1)c1nc(-c2ccncc2)no1
",3.19188,0.7439366399490001,3.131146506445948
"COc1ccccc1N1CCN(c2ccc(C(=O)NC3CC3)cn2)CC1
",2.309,0.8962504211169999,1.9491125663867381
"CCCS[C@H](C)C(=O)Nc1ccccc1C(F)(F)F
",4.1756,0.847176064499,2.5201692090140124
"Nc1cc(Cl)cc(Cl)c1NC(=O)CCN1CCOCC1=O
",1.763,0.82921505007,2.4430645753393314
"C[NH2+][C@H](C)c1cccc(Oc2ccc3ccccc3c2)c1
",3.8863,0.74451751596,2.9368256320829285
"O=C(Cc1ccc(Cl)c(Cl)c1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1
",5.5396,0.451789310755,2.3792620724133933
"CC1CCC(NC(=O)C(=O)N2C[C@@H](C)c3ccccc32)CC1
",2.8316,0.8052244075120001,2.8824648896445773
"O=C(Cn1nc(-c2ccccc2)ccc1=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",3.2242,0.349741646359,2.3188636112863623
"CC[NH+]1CC[C@H](NCc2cccnc2OCC(F)F)[C@H](C)C1
",1.1283,0.802541477325,4.638654312921256
"CCOc1ccccc1N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1
",3.5167,0.488204079084,2.088412576305465
"C[NH2+][C@H](C)c1ccnc(Oc2ccc(C)cc2[N+](=O)[O-])c1
",2.34472,0.6767071908319999,3.490472155542509
"COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccn(C)n2)o1
",2.3844,0.787678931463,2.3523250984176194
"Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)Nc1sc2c(c1C(N)=O)CCC2
",1.0327,0.741849444069,4.3308530978696815
"COc1ccc2c(=O)c(C(=O)N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)c[nH]c2c1
",2.60866,0.631423004465,2.3968165314505274
"CN(C)c1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
",3.2054,0.8953248957100001,2.221357355391415
"CNC(=O)[C@@H]1CCCN1C(=O)NC[C@H](C)c1ccc(F)c(F)c1
",1.9883,0.893877225361,2.9619054663219373
"Cc1cccc(Cn2c(N)nc3c(C)ccnc32)c1
",2.67864,0.7594106831659999,2.222020738396313
"C[C@H](c1c(F)cccc1F)S(=O)(=O)CCOC1CCCCCC1
",4.18,0.697477465491,3.038783949662423
"Cc1ccc([C@@H](N)C(C)(C)[NH+](C)C)cc1C
",1.22634,0.79936794133,3.742499576286452
"C[C@H]1c2nc3ccccc3n2[C@H](CC(=O)Nc2c(F)c(F)cc(F)c2F)C(=O)N1Cc1ccccc1
",5.266,0.291792009563,3.424646858953284
"CCOc1ccc(C)cc1C(=O)c1ccc(CC)o1
",3.78012,0.7431875746400001,2.0396605545549957
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NCc1ccccc1F
",3.69182,0.8543758504410001,1.9388257472599195
"CN(C(=O)c1cccn1CC(=O)[O-])c1ccc(F)cc1
",0.6537,0.837587204288,2.7114819492375912
"Cc1ccc([C@@H](C)[NH+](C)CC(=O)N2CCNC2=O)cc1
",0.12252,0.8424016311139999,3.981118092136145
"O=C(N[C@H]1C[C@@H]1c1cccc(F)c1)[C@@H]1CCCN1C(=O)C1CCCCC1
",3.3691,0.8799550501350001,3.112730400533148
"CCOC[C@H]1CCN(C(=O)NC[C@@H](C)c2ccc(F)cc2F)C1
",3.1363,0.860759326329,3.1099756929702904
"C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1
",2.0472,0.918397692711,2.532349420235496
"CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](Cc3ccccc3)S2)cc1
",2.9168,0.6591449876300001,3.1919773840190784
"[NH3+]CCN(C(=O)N1CCCCCC1)C1CCCC1
",1.4689,0.822497716664,2.823032881613217
"COc1cc(F)cc(C[NH2+][C@@H]2CCc3cc4c(cc32)OCCO4)c1
",2.3564,0.936747815448,3.6465149957884986
"COc1ccccc1[C@H](C)NC(=O)N(Cc1cccnc1)C(C)C
",3.7714,0.852419287604,2.5427661848978964
"COc1ccc([C@@H](C)N2CC(=O)NC2=O)cc1
",1.308,0.811076952628,2.6103781633982126
"Clc1ccc(N2CCC(OC[C@H]3CCCO3)CC2)nc1
",2.8994,0.8485042092399999,2.736700482999192
"COc1ccc([C@@H](C)[NH2+]Cc2c(C(=O)N3CCCC3)nc3ccccn23)cc1
",2.4035,0.7155427656829999,3.386816598488004
"COCc1cc(C(=O)N[C@H](Cn2cncn2)c2ccccc2)no1
",1.5838,0.714129270656,2.870578512272015
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCCc1nc3cc(F)ccc3n1C)C2
",2.9916400000000003,0.7634461072050001,2.8826964416642635
"Cn1cc(S(=O)(=O)NCCN2CCN(c3ccccc3O)CC2)cn1
",0.2262,0.7801152436839999,2.2836150498277803
"O=C(NC[C@H]1CC=CCC1)Nc1c(F)cccc1Br
",4.066,0.7779329613089999,2.8601289375207997
"Cc1cccc(C(=O)N[C@H](C)C(=O)Nc2ccsc2)c1
",2.81352,0.902635302344,2.3841108992778293
"NC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1ccncc1
",0.8299,0.786592762065,4.120707299042669
"COc1ccc(OC)c(/N=C/c2c([O-])oc3ccccc3c2=O)c1
",2.6344,0.686562442529,2.7854119895103797
"C[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
",3.2877,0.656293780841,2.3629018127215002
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2cnc(C3CC3)s2)cc1
",2.881,0.846398967934,3.0909761737395205
"CCC1C[NH+](C[C@H]2CC[C@H](C(=O)[O-])O2)C1
",-1.7914,0.6368656397169999,5.354323899260034
"Cc1ccc2c(c1)CCCN2C(=O)c1c[nH]c(C)cc1=O
",2.58474,0.871548396331,2.46302953959775
"Cc1ccc(C)c([C@H](C)[NH2+][C@H](CO)c2ccc(Cl)cc2)c1
",3.31484,0.8579052430940001,3.6490558086646994
"CCc1onc(C)c1NC(=O)c1cc2ccc(F)cc2nc1C
",3.79344,0.774341553994,2.477746022973834
"C[C@H]1CCN(Cc2c[nH]c[nH+]2)[C@@H]1c1cccc(F)c1
",2.551,0.901876016025,4.396927044465029
"CCCNc1cc[nH+]c(Cn2ccsc2=O)c1
",1.5941,0.883571979752,3.872537225482629
"O=c1[nH]c([O-])ncc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
",1.2346,0.710830004149,2.5579714853056554
"CN(CCS(C)(=O)=O)C(=O)N1CCO[C@H](C(=O)[O-])C1
",-2.4665,0.6010723622899999,3.5916332452131066
"Cc1cc2nc([C@@H]3CCC[NH+](C[C@@H]4CCOC4)C3)cc(N)n2n1
",0.41872,0.879312252528,4.8137238711845365
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1c(=O)cnc2ccccc21
",2.85764,0.511671987089,2.3184957521952043
"Cc1cc(F)cc(N[C@](C)(C(=O)[O-])c2cccc(F)c2)c1
",2.35042,0.941023547516,3.129736165035739
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCC(OCc2ccc(F)cc2)CC1
",4.4542,0.698082254948,2.445099562227909
"Cc1ccccc1C[NH2+]CCCCN1CC[NH+](C)CC1
",-0.33108000000000004,0.6788641374269999,4.211040463826452
"C[C@H](C(=O)NCC(F)(F)F)[S@@](=O)Cc1ccc(F)cc1Cl
",2.7948,0.828957953034,3.3543600430510025
"CN(C)C(=O)c1cccc(S(=O)(=O)N(C)Cc2ccc(Cl)nc2)c1
",2.2575,0.761523333341,2.159610318782919
"CC(C)C[C@H](CNC(=O)NCC1(C)CCCC1)C(=O)[O-]
",1.2781,0.746698506065,3.450890661182592
"CCOC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
",1.3635,0.7354829373530001,2.053794990178103
"Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(C(C)(C)C)cc1
",3.38632,0.765367669675,2.072538192698381
"C[C@H]1CCCC[C@H]1OCC(=O)OCc1nc(-c2cccnc2)no1
",2.7701,0.7477278026090001,3.1139343215139483
"CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)c2ccc(C#N)cc2)CC1
",2.99408,0.843373920812,2.824813169972256
"C[NH2+][C@]1(C(N)=O)CC[C@H](Sc2ccc(Br)cn2)C1
",0.906,0.874246830783,4.584007317142216
"CCCN(C(=O)c1ccccc1NC(=O)NCc1cnn(C)c1C)C(C)C
",3.31082,0.769756159867,2.3152656707777304
"Cc1cccc(N2CC[NH+](CCCNc3ncnc4onc(C)c34)C[C@@H]2C)c1
",1.83024,0.639335577289,4.276271162308691
"CN(Cc1cnn(C)c1)C(=O)Nc1cc(F)ccc1F
",2.3622,0.938757323403,2.1699639072795485
"Cc1cnn(C[C@@H]2CCCCN2C(=O)CCc2ccsc2)c1
",3.2669200000000003,0.8346416565100001,2.9285401300291927
"Cc1ccc(CCNC(=O)CN(C)c2ncnc3[nH]cnc23)c(C)c1
",1.7648400000000002,0.72040345377,2.6518232838472815
"O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1Cc1ccccc1
",5.3948,0.50893417705,2.0376701871750167
"C[C@@H]1C[C@H](c2cccc(F)c2)N(C(=O)c2n[nH]c([O-])n2)C1
",1.2407,0.911725967489,3.8420913029775168
"COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1
",4.6885,0.638895672181,1.7904066797629845
"CC(C)CNC(=O)NC(=O)CSc1ncccn1
",1.0505,0.624138074773,2.1785105029149907
"COc1ccccc1NC(=O)c1cc2cnn(C(C)C)c2nc1C
",3.58152,0.776555881207,2.1310103011197548
"Nc1cc(=O)[nH]c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1
",3.5497,0.273952617464,2.9715905712189183
"CCNC(=O)N1CCN(Cc2ncc(Cl)n2C)CC1
",0.9206,0.911949200617,2.3787188999831543
"CN(CCCl)C1=CC(=O)CC(C)(C)C1
",2.43,0.674369924043,3.157622789434342
"COc1ccc(C[C@@H](C)CNC(=O)c2ccc(O)c(Cl)c2)cc1
",3.6628,0.825036443528,2.3284502958162694
"O=C1CCC[C@H](SC[C@@H](O)CO)C1
",0.5845,0.7165842432330001,3.606592256543744
"O=C(Cn1c(=O)oc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
",3.8227,0.405863245064,2.2471573023370564
"CCN(C)C(=O)c1cccc(OC(=O)/C=C/c2ccc(NC(C)=O)cc2)c1
",3.3557,0.474126744389,2.115577038761097
"Cc1cccc(OCC(=O)NNC(=O)N[C@H](C)[C@@H](C)c2ccccc2)c1
",2.89642,0.6915443392020001,2.8417343669153325
"C[C@@H]1CN(C(=O)CNc2cccc3c2CCCC3)C[C@@H](C)O1
",2.6131,0.930226065893,3.0160780615238734
"COc1ccc(C(=O)N/N=C\c2ccc(F)cc2)cc1
",2.5982,0.684865312089,1.638537657739617
"CCc1ncc(C[NH2+]Cc2c(CC)nn(C)c2OC)s1
",1.2736,0.8465025664300001,3.7890534327540752
"CCC[C@H](C#N)NC(=O)c1c(C)oc(C)c1Br
",3.08102,0.91744439271,3.1939665758368383
"O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccs1
",1.8515,0.564259469488,2.8459180433420794
"Cc1ccc2c(CC(=O)Nc3ccc(C(=O)NC4CCCC4)cc3)coc2c1C
",4.90324,0.622608938529,2.149012650900282
"CN1c2ccc(Cl)cc2C(=O)NC12CC[NH2+]CC2
",0.5731,0.7353302608679999,4.246678677906749
"C[C@@H](Cc1ccsc1)N(C)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1
",3.4222,0.817589803001,3.277857263187657
"CSCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1
",4.592219999999998,0.7424338493829999,2.5237415771204823
"O=C1C(c2ccccc2)c2cccc[n+]2[C@@H]1[C@@]1(O)C(=O)Nc2ccccc21
",2.0697,0.6930800664740001,3.8290729320791055
"CCOc1ccc(COc2ccc(N3CCCC3)cc2)nc1
",3.6595,0.7931650574,1.9024618187252178
"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1
",-0.7240000000000001,0.774064925543,2.9689999718164444
"CC(=O)Nc1ccc(-c2csc(NC(C)(C)C)n2)cc1
",3.9789,0.867056496453,2.0316735576292007
"CC[C@H](C)C[C@@H](C)NC(=O)NCc1ncoc1C
",2.60692,0.816200716146,3.515120522793709
"CCCS(=O)(=O)c1ccccc1C(=O)N1CCc2cc(F)ccc2C1
",3.2079,0.8275478998710001,2.181676071341478
"OC[C@H]1CN(Cc2ccc(-c3cccc(Cl)c3)o2)C[C@H]1C[NH+]1CCCC1
",2.319,0.814877544047,4.207434627577525
"C[C@@H](Cc1ccc(F)c(Br)c1)N[C@H](C)c1nccs1
",4.3265,0.837869436874,3.112228735981061
"CCN(CC)C(=O)CCC(=O)N(CC)CC
",1.5034,0.668731432268,2.025782246428914
"Cc1csc([C@@H](C#N)C(=O)Cn2c(=O)[nH]c3ccccc32)n1
",1.971,0.801287914707,3.0973482643344035
"CCC(CC)N(CC(C)C)C(=O)c1ccc(Cl)c(N)c1
",4.209,0.767661463059,2.3403877837804075
"C[NH2+][C@]1(C(=O)OC)CCC[C@H](Oc2ccc(F)cc2)C1
",1.2521,0.855683370298,3.8614636315966853
"C[C@@H](NC1=[NH+]CCC1)c1nccs1
",0.0666,0.721505590656,4.616087355341139
"CCCOc1ccc(-c2nc(C#N)c(N3CCC(C(=O)[O-])CC3)o2)cc1
",1.96838,0.7853316684460001,2.7026637929979653
"CC1([C@H]([NH3+])Cc2c(F)cccc2Cl)CCCC1
",3.2124,0.847149882466,3.4736004219906835
"O=C(COc1cccc(NC(=O)N2CCCCCC2)c1)N1CCCC1
",3.0957,0.90062656777,1.9070596661028816
"O=C(CCOc1ccccc1)Nc1cccc(Cl)c1-n1cncn1
",3.3283,0.732194517927,2.091069727066941
"O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N[C@@H]1CC(=O)N(C2CC2)C1
",0.8544,0.8645644242380001,3.0344199940658396
"COc1c(C[NH+](C)C2(CO)CCSCC2)c(C)nn1C
",0.00992,0.82726326759,4.5550180271499565
"COc1ccc(-n2cc(C(=O)c3cc(C)ccc3O)cc(C(C)=O)c2=O)cc1
",3.2937199999999995,0.6779137519760001,2.2855881640432827
"CCc1nn(C)cc1C[NH2+]C[C@@H]1C[NH+](C)CCN1C
",-2.1254,0.679695621562,5.557360230901233
"C[C@@H]([NH2+]C[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCC1
",1.381,0.870692698535,3.6480643074807793
"CCc1nn(C)cc1CNC(=O)Nc1ccc(OC2CCOCC2)c(C)c1
",3.17042,0.804848364902,2.551468419380478
"CC(C)C[C@@H](C/[NH+]=C/c1cc(Cl)ccc1O)N1CCOCC1
",1.2919999999999998,0.783751405474,3.7082450385279517
"Cc1cccc(CNc2ccc(C(=O)NC(C)C)cc2)c1
",3.74532,0.851322903209,1.6320350154778025
"CC[C@@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCC[NH+]2C1
",3.0342,0.793344338609,4.504887341085514
"COc1ccc(-n2nc(C(=O)N3CCC([C@@H](C)O)CC3)cc2C)cc1
",2.42232,0.925697910784,2.6746209005025943
"CCN(CC)C(=O)Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
",3.258,0.5993597226030001,1.9353006433098123
"C[NH2+][C@@H](C)[C@H](C)c1ccc2c(c1)OCCO2
",1.143,0.8427567859049999,3.8125225203447872
"CCCOc1cc(N2CC[C@@H]([NH3+])[C@H](C)C2)ncn1
",0.7221,0.8708700835940001,3.856158882753076
"C[C@](O)(C[NH2+][C@H]1CCc2[nH]c3ccccc3c2C1)c1ccc(F)cc1
",2.6354,0.670179802403,3.8561806657884814
"CCN(Cc1cccc(C)n1)C(=O)CC[C@H]1CCC[NH2+]C1
",1.49212,0.871190594554,3.77152592212076
"CCC[NH2+]CC/C=C(/C)Cc1ccncc1Cl
",2.5873,0.586043719089,3.7583108126097873
"CCN(Cc1ccccn1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
",2.5284,0.572089999305,2.3978235279719198
"Cc1cccc(CSC2=NCCN2C(=O)COc2ccc(Cl)cc2Cl)c1
",4.81222,0.680552788562,2.3636425871767592
"CCN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccc(C)cn3c2=O)SC1=S
",1.92572,0.556173190294,2.7385246338349565
"C[C@@H]1SCCN(Cc2cc(C#N)cs2)[C@H]1C
",2.94558,0.8020661310609999,3.8210394434217103
"C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1Br
",3.6688,0.896012739867,2.34649361442845
"O=[N+]([O-])c1ccc2nc(NC[C@H]3CCC[C@@H]3O)oc2c1
",2.3089,0.657486611503,3.264093403140929
"CCc1ncc(CN[C@@H](C)[C@@H](O)c2ccc(F)cc2)s1
",3.0563,0.8504675587839999,3.1035968733549266
"Cc1nc(Cc2ccccc2)sc1C(=O)N1CCNC(=O)[C@H]1C(C)C
",2.63892,0.911832926611,2.9392446367663307
"CC[C@H]1C[NH+]2CCC[C@@H]2CN1c1cc(Cl)ccc1OC
",1.9945,0.923208810596,4.57145715990222
"CCCCOc1ccc(CN2CCOC[C@@H]2C#N)cc1
",2.58988,0.746065994227,2.7493912801038998
"Cc1n[nH]c2c1[C@@H](c1cccs1)C1=C(COC1=O)N2
",2.14792,0.783982306928,3.7288873990592606
"Cc1ccc(-c2nc(CNC(=O)Nc3nc(C)c(C)o3)co2)cc1
",3.57656,0.7454265470360001,2.5137769216370778
"C[C@H](C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccsc1
",4.8665,0.544299505366,2.922206863920365
"C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CCO1
",1.7221,0.837177778823,2.444844245950101
"Cc1sc2nc(/C(C#N)=C/c3ccc(Br)s3)[nH]c(=O)c2c1C
",4.48962,0.625202119991,2.8925548830379557
"COc1ccc([C@@H](C)NC[C@](C)(O)c2ccc(C)o2)cc1F
",3.29402,0.844804316275,3.2662127867985973
"Cc1ccc(C[C@@H](C)[NH2+][C@H](C)c2ccc(C)c(F)c2)s1
",3.75964,0.8385893732240001,3.8690498403878935
"COc1cccc(-c2cc(C3(C(=O)N4[C@@H](C)CCC[C@@H]4C)CC3)no2)c1
",4.1713,0.794514286077,3.4669299412040573
"CCOC(=O)c1c(C)oc2nc(COC(=O)c3ccc(F)cc3F)nc(N)c12
",2.92532,0.654067002082,2.5465989532540725
"NC(N)=[NH+]Cc1ccc2c(c1)OCCO2
",-1.6882,0.4242576548780001,3.2401889327574054
"CN1CC[NH+](C)C[C@H]1c1nsc(N)n1
",-1.3785,0.639638252152,5.375170370333563
"O=C(Nc1ccc(F)cc1)C(=O)NC1CCC(O)CC1
",1.1839,0.720691586996,1.9542600261606682
"COc1ccc(NC(=O)[C@@H](C)Nc2cccc(F)c2C)cc1
",3.58182,0.865414447094,2.2272728341590793
"Cc1cnn(-c2ccc([C@@H](C)Nc3ncccc3[N+](=O)[O-])cc2F)c1
",3.79612,0.546356499907,2.920481120282816
"CN(C[C@H](O)C1CC1)C(=O)CN(C)c1ccccc1[N+](=O)[O-]
",1.2603,0.6121929898699999,3.030967236450312
"Cc1ccnc2c1nc(N)n2C(C)(C)C
",2.07692,0.7174540880670001,2.7837442726500696
"Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21
",3.38804,0.683311045362,4.110433146573221
"CCCn1nnnc1CSc1ccccc1OC
",2.384,0.750165919189,2.229474893447536
"CN(Cc1c(F)cccc1Cl)C(=O)Cc1ccc(F)c(F)c1
",3.9584,0.803579682225,2.02071951103291
"COCCN1C[C@H]2CC[C@@H]1C[NH+](Cc1ccc(-c3cc[nH]n3)o1)C2
",0.7952,0.835293544324,5.631950715635593
"CCCn1cc[nH+]c1CCc1cc[nH+]c(N)c1
",0.8937,0.829998388733,4.8008681516992695
"O=C(Cn1cccn1)Nc1nnc(Cc2ccc(Cl)cc2)s1
",2.6175,0.7762896859999999,2.212790905263681
"N#Cc1ccnc(NC2CC[NH+]([C@@H]3CCOC3)CC2)c1[N+](=O)[O-]
",0.10958,0.618870055897,4.5205078788582265
"CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S
",1.5705,0.340593806917,3.2467752979863
"CCCNc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cn1
",3.62172,0.843020736448,2.222214415738557
"Cc1ccc(CSCCNC(=O)[C@@H]2Cc3ccccc3S2)cc1
",4.06142,0.772648464988,2.6904965752364767
"COc1cc(C(=O)Nc2cccc(C)c2)sc1S(N)(=O)=O
",1.96482,0.901919411138,2.293617709500994
"C[C@@H]1CC[C@@H](c2noc([C@H]3C=C[C@@H]([NH3+])C3)n2)C1
",1.6272,0.79754071105,4.780232584704557
"O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)Nc1ccccc1C(F)(F)F
",5.3867,0.5464093898960001,2.251733580165622
"O=C(CSc1nnnn1C1CC1)N1CCC(Cc2ccccc2)CC1
",2.5814,0.741886574472,2.2259821107814894
"Nc1nc2c[nH+]ccc2n1Cc1ccccn1
",0.8759,0.715470910786,3.4640105818405558
"Cc1cccc(C[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c1
",1.57082,0.901283953701,2.914655207835045
"CC[NH+](CC(=O)Nc1cccc(N2CCCC2=O)c1)C[C@@H]1CCCO1
",0.8357,0.781115633198,3.857596050403867
"Cn1cnc(C[NH2+]Cc2csc(C(C)(C)C)n2)n1
",0.8327,0.905737212262,4.011746810607298
"Cc1ccn(-c2ccc(NCCc3cccc(O)c3)nn2)n1
",2.33092,0.7562283776459999,2.403837539879065
"CC(=O)NCCCCCC(=O)N[C@@H]1CCC[C@@H](C)C1
",2.3778,0.696900679771,2.736512045124746
"N#CC1=C([S-])N(c2cccc3ccccc23)[C@@H](c2ccccc2)NC1=O
",3.75688,0.689802376985,3.2001393296137888
"CC[C@H]([NH2+][C@@H](C)Cc1ccccc1C)[C@H]1CCCO1
",2.44702,0.8367150736769999,4.110411495619643
"C=CCc1cccc(/C=N/N/C([O-])=C/[N+](=O)[O-])c1O
",0.4801,0.259717890508,3.3744045648262926
"Cc1cccn2cc(CC(=O)N[C@@H]3CCN(c4ccccc4)C3=O)nc12
",2.10692,0.7883179306270001,2.811280252690713
"Cc1ccc(C)n1-c1c(C(=O)N2CCOCC2)sc2ncccc12
",3.17624,0.708845575611,2.5499344762308205
"Cc1csc([C@H](C#N)C(=O)C2(Cc3cccc(Cl)c3)CCCC2)n1
",5.0843,0.717939701681,3.24313610115372
"O=C(NCCCc1ccc(F)cc1)c1[nH]nc2c1CCCCC2
",3.1803,0.647983621059,2.3732727236052917
"CCc1ccccc1Nc1ncnc(N2CCN(c3ccc(OC)cc3)CC2)c1[N+](=O)[O-]
",4.026,0.424058378701,2.2868955216601488
"Cc1ccsc1[C@H](C)NC[C@](C)(O)c1ccc(F)cc1
",3.75392,0.853964694948,3.113155574653627
"Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(F)c2C)c1
",3.84854,0.8979557915270001,2.209652792147285
"Cc1noc(CS(=O)(=O)c2cc(F)ccc2F)n1
",1.63012,0.857390272106,2.391003809037441
"O=C(Cc1ccc[nH]1)NCc1cccc2cccnc12
",2.4218,0.760813552779,2.278712666317121
"C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O
",1.6737,0.772655940232,2.8349286925051005
"C[C@H]1C[C@H](C)CCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl
",4.0905,0.773524223927,3.3282613508457053
"CC(=O)Nc1ccc(F)c(NC(=O)N[C@H](C)C[NH+]2C[C@H](C)C[C@@H](C)C2)c1
",1.8549,0.647169758597,4.210518404866842
"C[C@@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1ncccn1
",2.7061,0.6355131451079999,2.924796560383019
"C[C@@H](C(=O)N1CCC(OCc2ccc(F)cc2)CC1)[NH+]1[C@H](C)CC[C@H]1C
",2.1775,0.87282030043,4.087966505907225
"Cc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)C2)o1
",4.51996,0.43349548568,3.1121325376484816
"O=C(CNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2[nH]c(=O)[nH]c2c1
",1.3471,0.687683028475,3.9549921212599735
"Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1
",1.6243,0.858062667232,3.6038910494944494
"O=C(Nc1cccc(N2CCOC2=O)c1)c1sc2sccc2c1Cl
",4.8251,0.6789207961020001,2.6001719344248015
"CC(=O)Nc1ccnn1CC1=CCCN(Cc2c[nH]c[nH+]2)C1
",0.816,0.81520188478,3.9506692706482953
"CC[C@@H](NC(=O)[C@H](c1ccccc1)N(C)CC)C(=O)N1CCOCC1
",1.433,0.8188763234309999,2.911995171282987
"Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)N[C@@H]1C[C@@H]1C
",4.16892,0.648401155726,2.5826742921621086
"Cn1c(=O)oc2cc(NC(=O)NCCOc3ccccc3)ccc21
",2.332,0.705257937072,2.045745847468279
"O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCCn1cc(Cl)cn1
",-0.8038,0.802875258186,4.7978263024623296
"CCOC(=O)C1(C)CC[NH+]([C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)CC1
",1.3179,0.7511694571359999,4.47708300177279
"C[C@H]1CCN(C(=O)C[C@@H]2CCCc3ccccc32)C[C@@H]1O
",2.7259,0.903869573091,3.2222074545785784
"Cn1cc(C(=O)Nc2cccc(Cn3cnnc3)c2)c(C(C)(C)C)n1
",2.6097,0.790768725704,2.616945741671149
"Cc1ccc(N2C[C@@H](C(=O)OC[C@H]3CCCO3)CCC2=O)cc1C
",2.76864,0.7917032057269999,2.9622547675385107
"CCCCC[C@H](C)[NH2+][C@H]1CCCc2ccc(OC)cc21
",3.6048,0.73738678902,3.7707897594162336
"Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1
",4.29422,0.428260239489,2.33726529223485
"CC(C)(C)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1cccc(F)c1
",1.804,0.912689623207,2.8895111738688275
"CC(=O)/[NH+]=c1/ccc2c(CSC3=NC(=O)C4=C(c5cccs5)CSC4=N3)cc(O)oc-2c1
",2.4078,0.5940677397590001,4.324221608616672
"COc1ccc2c(c1)[C@@]1(CC2)NC(=O)N(Cc2ncoc2C(C)C)C1=O
",2.7001,0.8488038237809999,3.78755428251418
"Cc1ccc2oc(-c3cccc(Br)c3)nc2c1
",4.56572,0.626573085833,1.8754951532691282
"CCc1noc(CC)c1C/[NH+]=C(/N)N1CCCCC1
",0.1806,0.617049942172,3.5684233024988763
"COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cccc(-c3ncc[nH]3)c1)C2
",1.7861,0.8789538243200001,3.994843992659336
"Cc1cc(C)cc(OCC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)c1
",4.81194,0.569685840044,2.3114855199471407
"O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(-c2ccccc2)cc1
",4.8738,0.350862207578,2.4855028849149434
"CC1CCC(C[NH3+])(CN(C)C[C@@H]2CCC[NH+]2C)CC1
",0.0337,0.746272626111,5.326678082860597
"Cc1noc(C)c1CCC(=O)N(Cc1cccs1)C[C@@H]1CCCO1
",3.4933400000000003,0.751277099273,2.9047445705615513
"Cc1nc(-c2ccccc2)sc1C(=O)NCCC1=c2ccccc2=[NH+]C1
",0.80312,0.717028016091,3.1194363720547544
"Cc1cc(C(=O)N2CCN(CC3=Cc4ccccc4OC3)CC2)c(C)o1
",3.13024,0.840098491066,2.4770294894636606
"CC(=O)Nc1ccc(F)c(C(=O)Oc2ccccc2C)c1
",3.31172,0.6834298431820001,1.7744911005382722
"COc1ccc(NC(=O)N(C)[C@@H](C)CC#N)cc1Cl
",3.11448,0.910099778359,2.65236739905926
"CN(C)C(=O)N1CCC(C(=O)OCCc2ccccc2)CC1
",2.1659,0.803715174853,1.9731285681048707
"CCC(CC)NC(=O)NCc1cccc(Cn2ccnc2)c1
",2.9192,0.8185794699339999,2.217206873670273
"Cc1cscc1C(=O)OC1(C2CC2)CC1
",3.15592,0.724064621839,3.1269818992917218
"Cc1nc(C2(NC(=O)CCCc3nc4ccccc4s3)CCCC2)no1
",3.89612,0.688339308873,2.6549361696256035
"Cc1c2cnn(CC(=O)NC[C@H](C)c3ccccc3)c(=O)c2c(C)n1Cc1ccccc1F
",3.92214,0.452222266473,2.8961982106102813
"CCc1noc([C@H](C)[NH+]2CCC(C)(C)C2)n1
",1.0078,0.844667715747,4.901565667197934
"Cc1ccc2cc(C(=O)N3CCC[NH+](Cc4noc(C5CC5)n4)CC3)[nH]c2c1
",1.66772,0.727573763777,3.9437294190008254
"CC1(C)CNCc2ccc(C#N)cc21
",1.93908,0.6756190953839999,2.7579835442720193
"CCN1C[C@@H](C(=O)N[C@H](C)CCCC(C)C)CC1=O
",2.1858,0.7715311850550001,2.923769775851291
"CCOC(=O)[C@H]1CCCN(c2ncnc(Nc3cccc4ccc(C)nc34)c2[N+](=O)[O-])C1
",3.76452,0.338960918712,3.0083605022417523
"O=C(NCCCn1cccn1)c1ccccc1-c1ccc(C(F)(F)F)cc1
",4.3889999999999985,0.624015713063,2.0890194683315286
"O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(Cl)cc1
",4.4861,0.736903437491,1.9726130460886202
"O=C(CN1CCOCC1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O
",-0.1214,0.828054438055,2.5467972816804347
"C[C@@H](NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1)[C@@H]1CCCO1
",2.4323,0.8340997473530001,3.2651919994881453
"CC1(C)[C@H]2CC[C@]1(C)[C@H]([NH3+])C2
",1.4431,0.552199684787,5.2796438653074675
"C#CCN(C(=O)[C@@H]1SCCc2sccc21)[C@H]1CCS(=O)(=O)C1
",1.7274,0.7810501326010001,4.095393729726638
"Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccc(Cl)cc1
",3.6426,0.302103707851,2.5291561818745456
"Cc1cc(C(=O)Nc2ccccc2C#N)ccc1[N+](=O)[O-]
",3.0272,0.682823410574,1.887580755710685
"CC1(C)CN=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1
",2.0514,0.797492616419,2.7821982129738547
"CCc1ccc(NC(=O)[C@@H](C)SCc2noc(CC)n2)cc1
",3.4548,0.828216174969,2.638812780463436
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2c[nH]nc2-c2ccccn2)C1
",0.6588,0.6803358216159999,4.342339831956304
"CCN(CCC(F)(F)F)Cc1cnc(C)n1-c1ccccc1
",3.95502,0.777528085,2.498634075976163
"CC(C)OCC(=O)N(CC(N)=O)Cc1ccc(Br)cc1
",1.6880000000000002,0.825459312799,2.2156414364170782
"CC(C)(C)NC(=O)CSCc1noc(-c2ccc(F)cc2)n1
",3.0236,0.905873108043,2.2702996497466557
"CC[NH+](Cc1cccc(C)n1)[C@H](C(=O)[O-])C(C)C
",-0.43068,0.7733833476049999,4.63622947098837
"[NH3+][C@@H](CNC(=O)NC1CCCC1)C1CC1
",0.2487,0.628875496689,3.3974010248881106
"CCc1ccccc1[C@H]1OCCC[C@@H]1C[NH2+]C1CC1
",2.4425,0.864073335062,4.057117254255239
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)N1CCC[C@@H](CO)C1
",1.4049,0.884213395025,3.6209629078764087
"Cc1cc(C)n(C[C@H](C)NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)n1
",2.2088400000000004,0.8481724599330001,3.1416101606806306
"CCCC[C@H](CC)CNC(=O)N1CCC[C@H](OC)C1
",3.0232,0.7639563605840001,3.0222783731363574
"C[NH+]1CCC[C@H](CNC(=O)N2CCOC[C@@H]2C2CC2)[C@@H]1c1cccs1
",1.5343,0.8592122679809999,4.724502011411131
"C[C@@H]1CCC[C@H](C[NH2+]C[C@@H](CCO)c2ccccc2)C1
",2.5423,0.787343468757,4.03058878073148
"Cc1ccc(S(=O)(=O)NCCN(C)C(=O)NC2CCCC2)cc1
",1.85732,0.8355934713500001,2.088301311435373
"Cc1nnsc1C(=O)N1CCC(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
",3.3259199999999995,0.736801687224,2.5288956907519946
"Cc1cccc(NC(=O)CCNC(=O)N2CC[C@@H](C)C[C@@H]2C)n1
",2.54862,0.8939853918539999,2.994686991047212
"Cc1cc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)o1
",1.80834,0.6635696778069999,2.13116394879801
"Cc1cc(NC(=O)CNC(=O)c2ccc([O-])nn2)no1
",-0.78488,0.7816310786759999,2.8404905206661635
"CC(C)[C@@H]1CCC[C@](C[NH3+])([NH2+]C[C@]2(C)CCCO2)CC1
",1.3359,0.743617494836,5.211111772394991
"CCCCC(=O)N1CCC2(CCC([NH+]3CC(n4cccn4)C3)CC2)CC1
",2.0643,0.878353391524,4.1142107142291735
"CC[C@H](C)n1c[nH+]c(S(=O)(=O)[N-]c2cc(C(F)(F)F)c[nH]c2=O)c1
",2.3744,0.881866791195,4.925835634524762
"CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(C)c1
",3.81442,0.7732441555220001,2.0847473900227964
"CCc1nc(NC[C@H](C)N(C)c2ccccc2)c2cnn(C)c2n1
",2.8625,0.749710998426,2.979692662239694
"Cc1c(/C=C2\C(=O)N(C(c3ccccc3)c3ccccc3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C
",4.67382,0.285591758479,2.8111643492823064
"COCCN1C(N)=[NH+]C[C@]1(C)c1ccc(F)cc1F
",-0.4627,0.808172970116,3.960457931603639
"COc1c2c(cc3c1[C@H](CC(=O)[C@]1(C)CCOC1=O)[N+](C)(C)CC3)OCO2
",2.0099,0.45710662774,4.2520070837575545
"COc1cccc([C@@H](CO)[NH+]2CCCC2)c1
",0.4073,0.790053390431,4.167689338909832
"Cc1cccc(/C=C\C(=O)Nc2ccccc2CC(N)=O)c1
",2.67472,0.8287997299250001,1.973028071826956
"COc1ccccc1NC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1
",5.3097,0.414118570933,2.597977543752526
"CCn1nc(C)c2nc(CCCl)n(Cc3nc(C)no3)c21
",2.0821400000000003,0.677478652943,2.9927129815794977
"COc1ccc(Cl)cc1CC1(c2ccccc2Cl)C[NH2+]C1
",3.0595,0.908644810488,2.9170824731049216
"CC(C)(C)[C@H](N)C(=O)N1CCO[C@@H](C#N)C1
",0.11078,0.70492674841,3.7385251577074263
"CCOc1c(C)cc(Cl)cc1[C@@H](N)C[NH3+]
",1.28882,0.826809884881,3.534579651261736
"COC[C@H]1CC[NH+]([C@H]2CCC[C@]([NH2+]C(C)C)(C(=O)[O-])C2)C1
",-2.0593,0.629241438577,6.134238162244905
"C[C@H]1CCC[C@H]([NH+]2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)C1
",1.0308,0.867554982522,4.366357588865407
"CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1
",2.9008,0.861299748594,1.9771546613113031
"O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CC=C(c2ccccc2)CC1
",4.6733,0.482688084154,2.5633028788920367
"CCCSc1nc(=O)cc(CC(=O)[O-])[nH]1
",-0.4356,0.565043742369,3.1322637004174254
"C[C@@H]1CCCN(C(=O)Nc2cc(Br)c(=O)n(C)c2)[C@H]1CO
",1.7725,0.852539203686,3.4625977464002844
"CC[C@H](C)C(=O)N1CCC[C@@H]1CC(C)=O
",2.0026,0.716578716088,3.0300413945696034
"COC[C@@H](C)N1CC[NH+](Cc2ccccc2C#N)CC1
",0.29368,0.858733389299,4.07853627521768
"COc1ccc(-c2n[nH]cc2CN2CCC[C@H](c3nc(C)cs3)C2)cc1
",4.22982,0.702822424777,3.1125967304235047
"C[C@H]1CN(Cc2ccccc2Cl)C[C@H](C)O1
",2.9492,0.7796985471469999,2.5931471357294034
"CC[C@H](NC(=O)Nc1cc(C)c(NC(C)=O)c(C)c1)c1cccs1
",4.59614,0.708449792861,2.6878016091751107
"O=C(NCc1cnn(-c2ccccc2)c1)N[C@H]1CCCc2ccccc21
",3.7491,0.733822151273,2.562143948994408
"CNC(=O)[C@@H](C)CN(C)C(=O)c1sc2cccc(F)c2c1C
",2.80292,0.934863651099,2.9217656719131546
"C=CCOc1ccc(C[NH2+][C@H](C)c2ccc3c(c2)OCO3)cc1
",2.8047,0.7945613338549999,3.4140201114018023
"Cc1ccc2[nH]c(=O)c(CN(CC(C)C)C(=O)c3cccnc3)cc2c1
",3.52992,0.74833089472,2.2637038835627123
"CCc1ccc(C(C)(C)C(=O)N(CC)Cc2ccccn2)cc1
",3.9703,0.7806172790279999,2.185934003743064
"CCS(=O)(=O)c1ccc(NC(=O)N(C)Cc2ccc(C(C)C)cc2)cc1
",4.2675,0.787654103987,1.9905458491603016
"Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1
",3.55872,0.7635358079919999,2.3020784985939238
"CCOc1ccc(-c2nc(N)ncc2Oc2cccc(OC)c2)c([O-])c1
",2.999,0.719645202387,2.708486662020833
"CC1(C)Cc2cccc(OCC#CCNC(=O)c3ccccc3)c2O1
",3.2123,0.859690542585,2.4528762361766425
"COC[C@@H](O)CN(C)C(=O)c1ncoc1-c1ccc(C)cc1
",1.72932,0.886069193959,2.8984049905273004
"CN(Cc1ccc(F)cc1)C(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.3229,0.914323009367,3.0388571146735863
"CCN(CC)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC3)cc1
",5.9693,0.596968289169,2.9448548056273967
"COCCN1CCN(C(=O)c2cc[nH]c2)CC1=O
",-0.0545,0.839678967373,2.53095750743988
"CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2nc(CC)c(C)s2)C1
",0.81042,0.76407698251,4.2913901160472125
"Cc1nn(CC(=O)C(C#N)=C2N(C)c3ccccc3N2C)c(C)c1[N+](=O)[O-]
",2.29862,0.3539890902310001,2.871161578276378
"COCCCNC(=O)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)[nH+]c1
",0.95,0.737097082788,3.970138704190093
"O=C(CN1CCSC1=O)Nc1cccc[n+]1Cc1ccccc1
",2.1297,0.858852878477,2.6914759383010427
"COc1cccc([C@H](CC(=O)Nc2cc(Cl)ccc2C)n2cccc2)c1
",5.07672,0.6325496192310001,2.622068319218778
"Cc1[nH]nc(O)c1/N=N\c1ccccc1C#N
",2.7108,0.76781817191,3.0298646587636333
"Cc1ccccc1O[C@H]1CCCC(C)(C)[C@@H]1[NH3+]
",2.56302,0.8368398624410001,3.5848318543329203
"CCCOc1c(C[NH+]2[C@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cccc1OC
",1.815,0.7673373609190001,5.4186815956628385
"Cc1cccc(O[C@H](C)C(=O)N[C@H]2CCSc3ccccc32)c1
",4.11562,0.8832457263779999,2.83537269908917
"Cc1ccc(S(=O)(=O)N(C)C2CCC(C)(C)CC2)cc1N
",3.16652,0.8599007268700001,2.4320999391134883
"C[C@@H]1CCC/C(=C\Nc2ccc(C(=O)[O-])c(O)c2)C1=O
",1.4406,0.822264633109,3.4857399851919144
"Cc1ccc(/C=C/C(=O)N2CCC([NH+]3CCC[C@@H]3C(N)=O)CC2)cc1
",0.53182,0.799584240396,4.167606776297692
"CCOc1ccc(NCC(=O)N(C)Cc2ccc(F)cc2)cc1
",3.2949,0.8373296051970001,1.799529122086259
"O=C(NCc1cccc(Br)c1)N1CCN(CCc2ccccc2)CC1
",3.519,0.811889220554,1.8411633541956096
"Cc1ccc(NC(=O)[C@H]([NH2+]Cc2ccco2)c2ccccc2)cc1
",3.03142,0.72489239964,3.1422895012830034
"Cc1ccn(Cc2cn3cc(Br)ccc3n2)c(=O)c1
",2.61522,0.726352758405,2.5232053537809267
"CC1(C)CC(=O)C(C)(C)C(=O)C1
",1.9708,0.5209144495229999,2.9124169460232228
"COc1cc(/C=N/NC(=O)[C@H](OC)c2ccccc2)cc(Br)c1OC
",3.3041,0.555192210264,2.658592988414684
"O=C(CSc1nc(=O)n(CCCO)c2c1CCC2)Nc1ccccc1
",1.8452,0.585989755459,2.287876236176644
"CC[C@H](C)NC(=O)[C@H](C)Nc1cc(C#N)c2cc(Cl)ccc2n1
",3.4749800000000004,0.860255740765,3.1087823893988613
"CCOc1ccc([C@@H](NC(C)=O)c2cc(OC)c(OC)cc2Br)cc1
",4.0905,0.7220700700749999,2.5284272167949973
"COC(=O)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C1CC1
",1.1779,0.775065627631,2.904627462765516
"CCc1nnc(CNc2cc3c(cc2Cl)NC(=O)CO3)o1
",2.2284,0.902311920864,2.663893620432169
"CC(C)C(=O)Nc1ccccc1[C@H]1[NH+]=c2ccccc2=[NH+]C1=O
",-2.037,0.64922785916,4.148474796555915
"Clc1ccc(OCCCCC[NH+]2CCOCC2)c(Cl)c1
",2.4576,0.7799905895039999,3.402246034118228
"Cc1cc(F)ccc1S(=O)(=O)NCC[NH+]1CCCC[C@H]1C
",0.86972,0.8601518881290001,4.164801166754884
"CNc1ccc(OCc2ccc(C(=O)OC)cn2)cc1
",2.4889,0.8464457403219999,1.8997198439744345
"O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(Br)cc1
",4.8548,0.454061916193,1.955131405037708
"C=CCN[C@@]1(C(=O)OCC)CS[C@@H](C)C1
",1.5893,0.578852271184,4.091949790442023
"Cc1cc(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)oc1C
",3.52674,0.844761013845,2.3959047853807807
"CCOC(=O)N1CCc2nc(NC(=O)C3CCCC3)sc2C1
",2.7864,0.922634585255,2.2932486319120304
"Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1ccc2nsnc2c1
",2.6328400000000003,0.711938779328,2.533805249455
"CCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(O)CC3)C2=O)c1
",-0.2432,0.77683310518,3.915058465194968
"C[C@@H](On1nnc2ccc(C(F)(F)F)cc21)C(=O)N1CCN(Cc2ccccc2)CC1
",2.6116,0.617354389278,2.9084296766196585
"C[NH+]1CCN(C(=O)CC2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1
",0.4877,0.81587556618,3.1673569920980125
"CC(=O)c1ccc(N(C)C)cc1OCc1coc(-c2ccccc2)n1
",4.1892,0.6070010134170001,2.213194681463749
"CC(C)N1CC[C@@H](Oc2ccc(C(=O)NC3CC3)cc2)C1=O
",1.9669,0.9093338586799998,2.7316655201616022
"CC/C(=C/C(=O)N(C)CCCS(C)(=O)=O)c1ccc(C)cc1
",2.68152,0.722011579389,2.5277517796117888
"N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)C(=O)NCc1cccnc1
",4.06588,0.188526047005,2.446978580649075
"CC[N+]1(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CCCC1
",3.7238,0.7635375347769999,2.8708099408434435
"CCC[NH2+][C@H](CC1CCCC1)[C@H]1CSCCS1
",2.7573,0.79739741949,4.7571877037600885
"Cc1ccc(-c2nc(NCC[NH+]3CCCC3)ncc2-c2cncnc2)cc1
",1.99962,0.706479615822,3.4787561541457137
"COc1ccc(-c2nc(C)c([C@H](C)NCCc3nc[nH]n3)s2)cc1
",3.13852,0.679869908391,3.3146589518324543
"COc1ccc(C)cc1[C@H](C)NC(=O)Cc1c[nH]c2c(C)cccc12
",4.21324,0.703884287808,2.583263977425672
"COc1cc(C(=O)N(C)[C@H](C)c2ccccc2)cc(Cl)c1OCC(N)=O
",3.0459,0.7955793473489999,2.536726493210754
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@H](C)C[NH+]1C[C@@H](C)C[C@@H](C)C1
",0.90722,0.408845987538,4.4437339551968495
"O=C1CS/C(=N/N=C/c2cccc([N+](=O)[O-])c2[O-])N1
",0.2213,0.493664297841,3.753176955135548
"CC(C)N(C)C(=O)CN1C[C@H]2C[NH2+]CCN2C1=O
",-1.4636,0.7088759576929999,4.4133891405533445
"O=C(Nc1cccc(CNc2ccc([N+](=O)[O-])c3cccnc23)c1)c1ccncc1
",4.4024,0.351545434243,2.2228957834013197
"C[NH+]1CCC(NC(=O)c2ccc(C3SCCS3)cc2)CC1
",1.5721,0.8939358521240001,3.514050682222837
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCSC(C)(C)C1
",3.3046,0.811935794936,3.4039018909828562
"CC(C)c1ccc([C@]2(C(=O)[O-])CCC[C@@H]2C)cc1
",2.6177,0.818439403942,3.4601202088219662
"O=S(=O)(N1CCOCC1)N1CCCC[C@H]1[C@@H]1CCC[C@@H]1O
",0.5789,0.8419687858949999,3.4664443776555016
"CCC[C@@]1(C)CCC[NH+](Cc2cn(C)nc2-c2cccnc2)C1
",2.4672,0.91956277674,4.4284356361521064
"C[C@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1[NH2+]CC1(c2c(F)cccc2F)CC1
",2.4492,0.8387247603329999,4.318353510720256
"CNC(=O)NCC(=O)N(C)C1C2CC3CC(C2)CC1C3
",1.1985,0.825181858853,3.854170416779772
"CCCC(=O)N1CCCC[C@H]1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1
",2.5775200000000003,0.8167275591769999,2.7501141476424955
"CC(C)OC(=O)[C@@H](C)CNC(=O)c1cc(C(C)C)[nH]n1
",1.8506,0.7844893469040001,3.033915237863772
"COc1ccccc1[C@H]1C[C@H]1C(=O)Nc1cc(C#N)ccc1OC(F)F
",3.91048,0.821640946841,2.9763758843020565
"CN(Cc1ccc2ncccc2c1)C(=O)c1ccc([C@@H]2CC[NH2+]C2)cc1
",2.5577,0.7876335755320001,3.3265653539052873
"COc1ccccc1NC(=O)[C@@H](C)S(=O)(=O)c1ncccc1Cl
",2.5445,0.889708372651,2.6938626241129744
"CC(C)(CCO)CNC(=O)NCc1cccs1
",1.9559,0.7323813168600001,2.434808644033682
"O=C(CCc1nc2ccccc2[nH]c1=O)NCc1nnc2n1CCC2
",0.7098,0.72497790139,2.4482451244801204
"COc1ccc(NC(=O)CSc2nc([O-])cc(=O)n2-c2ccccc2OC)cc1
",2.0541,0.469758061263,2.4713870603579977
"Cc1ccccc1CCNc1cccc(C(N)=S)[nH+]1
",2.09792,0.822939488107,3.295915610191184
"C[C@@H]1C[NH+](Cc2c[nH]nc2-c2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1
",1.7982,0.770191329484,4.7648279616649045
"CC[C@H](C)NC(=O)[C@@H](C)S(=O)(=O)Cc1c(F)cccc1Cl
",2.6971,0.8651640468970001,3.0288420010929595
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1nnc(-c2ccccc2)s1
",1.9806,0.79953481595,2.9677713004877724
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)C[C@@H](C)O1
",3.1398,0.504083261359,3.1894178695509035
"C[C@@H](C(=O)NCc1cccc(Cn2ccnc2)c1)c1ccsc1
",3.4128,0.739484444619,2.810650191769197
"O=C(CCCO)Nc1cccc2ncccc12
",1.9458,0.8481711471369999,1.7708436619033492
"CC(=O)C[C@H]1CCCCCN1C(=O)c1ccc(C)c(Cl)c1
",4.01232,0.8156569694670001,2.495700007001396
"CC(=O)c1cc(F)ccc1OCC(=O)N[C@H]1CCOc2ccccc21
",3.0471,0.838070704904,2.553071533531538
"CC(C)OC(=O)c1ccc2ncc3c(=O)[nH]c(N)nc3c2c1
",1.6187,0.553813608173,2.507577329444008
"C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1
",4.1079,0.600231362094,3.0532489137170686
"Cc1cnc(C(C)(C)NC(=O)Cc2c[nH]c3cc(Cl)ccc23)s1
",4.1802199999999985,0.7142950528120001,2.7150864075892187
"CC[C@@](C)(C(=O)[O-])n1nnnc1[C@@H]1[C@H](C)[C@H](C)O[C@@H]1C
",0.0751,0.796509792622,4.8353031580416515
"C[C@H](NC(=O)c1ccc(Cl)nc1)C12CC3CC(CC(C3)C1)C2
",4.0697,0.822091559346,4.008268412131812
"CC(C)[C@@H]([NH2+][C@H](C)C1CCC1)c1nc(-c2nc[nH]n2)no1
",1.3038,0.8453329108550001,4.823194562429928
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)N(CCC#N)Cc3cccnc3)C2)cc1
",3.1847,0.7478897912010001,2.692652515146793
"Cc1ccccc1[C@@H](NC[C@](C)(O)c1cnn(C)c1)C1CC1
",2.67692,0.858513286097,3.4130544261428586
"O=C(NCc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1
",3.3968,0.916290375801,1.7314796331136932
"CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)/C1=C\Nc1cc(C(=O)[O-])ccc1Cl
",0.54038,0.508174482021,2.9875944012768163
"Cc1csc(C[C@H](O)c2cncn2C2CC2)n1
",2.25902,0.905866079085,3.2375436912214517
"C[NH2+][C@@H](COC(C)C)c1ncc(Cl)cc1Cl
",2.0477,0.887604760582,4.018553871849087
"CCOc1cc2c(cc1NC(=O)CN1C(=O)COc3ccccc31)O[C@H](C)C2
",2.7728,0.8555417746349999,2.7951210001974047
"COc1ccc([C@H](O)[C@H](C)NC(=O)CCc2ccc(F)c(F)c2)cc1
",3.1443,0.796350201289,2.7239709667918266
"Cc1c(C(=O)[O-])sc2c1=C(CSc1nncn1-c1ccccc1)CC(=O)N=2
",0.49362,0.592984731682,3.448999488311548
"C[C@H]1CCC[C@H](C)[NH+]1CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
",0.3911,0.6735446254549999,4.039673196280345
"Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
",4.7263199999999985,0.420002094615,2.3828949725236264
"COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cccs1
",3.6358,0.563937380991,2.322521381355552
"NC(=O)[C@H](NC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1
",2.2446,0.67199089405,2.3335191328279294
"COCCOC(=O)c1sc2nc(-c3oc4ccccc4c3C)[nH]c(=O)c2c1C
",3.81784,0.393172607331,2.639529453133939
"C[C@@H]1CCCN1C(=O)CC[NH+](CCO)[C@@H]1CCCc2ccccc21
",1.3422,0.835360464587,4.286365367233418
"O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Oc1cccc(F)c1F
",1.5736,0.5883573366870001,2.178455077239157
"CC[C@H]1S/C(=N\N=C/c2ccco2)N(Cc2ccccc2)C1=O
",3.5237,0.609006957755,2.9927023157646047
"Cc1nc(-c2ccc(S(=O)(=O)N3CC[NH2+][C@H](C(=O)[O-])C3)s2)cs1
",-1.13378,0.768274512694,4.205374334277808
"CS(=O)(=O)N1CCC[C@@H](COc2ccc(CC#N)cc2)C1
",1.80308,0.837276588637,2.652765726553614
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",1.10882,0.8207839615610001,2.2343912152815264
"CC(C)=C[C@H]1[C@H](C(=O)NCc2cn3cc(C)ccc3[nH+]2)C1(C)C
",2.91642,0.85961863169,4.484951620168092
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",1.9341,0.785028894376,5.015711714183707
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",4.7198,0.466747812747,2.0161330667274573
"O=C(N/N=C\c1ccnc2ccccc12)c1ccccc1O
",2.7043,0.572664934794,2.026391386032911
"COc1ccc(CN2CCOC[C@H]2C(N)=O)cc1[N+](=O)[O-]
",0.2895,0.632055867881,2.7688798478502026
"C[C@H](C(=O)NCc1cccc(N2CCCC2=O)c1)S(C)(=O)=O
",0.8627,0.884214599718,2.6430025819522704
"O=C(C[C@@H]1C(=O)Nc2ncnn21)Nc1cccc(F)c1
",0.9392,0.8848870085089999,3.163458542424157
"CN(C(=O)C[NH+]1CCC[C@@H]([C@@H](O)c2nccn2C)C1)[C@@H]1CCCc2ccccc21
",1.2844,0.8083352535130001,4.618818013715861
"C=CC(=O)NCCNC(=O)c1cc2c(C(C)C)nn(C)c2s1
",1.7902,0.633691431397,2.733427203340602
"CC[NH+]1CC[C@H](NC(=O)[C@@H]2COCCO2)[C@@H]1c1ccc(Cl)c(F)c1
",0.7289,0.849298430561,4.70811457469962
"Cc1ccc(-c2nnc(-c3ccc(N4CCC(C)CC4)nc3)o2)cc1
",4.3433199999999985,0.682974771424,2.1377119316455566
"Cc1ccc(CNC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c(OCC2CC2)c1
",2.85402,0.8257327608130001,3.300144482826819
"CC1CC[NH+]([C@@H](CNC(=O)Nc2ccc([C@H](C)N3CCOCC3)cc2)C(C)C)CC1
",2.5407,0.637914864468,4.055243371852294
"COCCCNC(=O)c1ccc(-n2ccnn2)cc1
",1.0336,0.798540167614,2.0863269854825592
"CCO[P@](=O)(CC(=O)[O-])c1ccccc1
",0.3764,0.6967228070170001,3.5101937882223377
"CC[C@](C)(C#N)[C@]1(O)CC[C@H](C)C[C@@H]1C
",3.11348,0.7492783679389999,4.504447799363847
"C[C@H]1[NH2+]CC[C@H]1c1nc(CSc2ccccc2)no1
",1.8011,0.871333982192,4.047514362147346
"CC[S@](=O)CC(=O)NCc1ccco1
",0.6644,0.7988366972319999,2.9268309938896024
"COc1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1Cl
",3.87702,0.505345749405,2.289524583810156
"CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1
",2.7493,0.7342962543610001,2.6075278423467747
"NN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S
",2.8842,0.3913242675150001,2.7691901952226843
"C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@H](C)c1ccc(F)cc1
",4.726,0.366596544885,3.260721132646265
"CCCCc1nnc(NC(=O)N(C)Cc2[nH+]ccn2C)s1
",1.6972,0.888973533627,3.5871119385547248
"Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C\c1cccc(F)c1
",2.49542,0.352803419903,2.5086618883584504
"C[C@H]1CCC[C@@H](C[NH2+][C@@H]2CCN(c3ccccn3)C2)C1
",2.05,0.915475554017,4.16565101154567
"COCCOCCN1CCC[C@@H]1c1nc2ccccc2s1
",3.0962,0.727114564876,2.6769367657932146
"Cc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1
",4.79074,0.674155082327,2.69340856936366
"CCOc1ccc(-c2cc3n(C)c4ccccc4n3c2)cc1[N+](=O)[O-]
",4.4049,0.392452285717,2.5241149414854185
"CC(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
",2.1247,0.609934313732,1.7012232517347368
"CC[C@@H](C)NC(=O)[C@H](C)S(=O)(=O)c1ccc(O)cc1
",1.4691,0.866306480213,2.829523296213281
"COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2cc(C)on2)cc1OC
",3.33162,0.395737403338,3.2815154133423743
"COCCn1ccc2cc(C(=O)N[C@H](C)c3nnc4ccccn34)ccc21
",2.8214,0.567829681781,2.8332728197396295
"C[NH+](Cc1ccc([N+](=O)[O-])c(F)c1)Cc1ccccc1F
",2.0879,0.68042994125,3.568920166152589
"CCCC[C@H]1C=CCN1C(=O)Cc1n[nH]c(=O)[nH]1
",0.5977,0.7647314554870001,3.7845130670470186
"COc1cc2c(cc1NC(=O)c1ccc(=O)n(C)n1)oc1ccccc12
",2.9406,0.608860517456,2.2208980965322667
"C[C@@H](NC(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1
",3.6716,0.8635955794769999,2.517258951832453
"COc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CCS(=O)(=O)C2)cc1C
",0.02804,0.683671136256,3.836827840347535
"CCCc1cc2c(c(=O)n1CC)[C@@H](c1ccc(F)cc1)C(C(=O)OC)=C(N)O2
",2.8274,0.7937561117290001,3.0618828433542493
"C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc2ccccc2o1
",4.9165199999999984,0.33470621859,2.294241844598149
"CC(=O)N1CCNC[C@@H]1c1ccc(C(=O)[O-])cc1
",-0.4571,0.7970508916779999,3.153193881526658
"Cc1cc(CNC(=O)c2ccc(N)cc2)cc(C)c1F
",2.95474,0.836046925252,1.9197840471396892
"NC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2
",1.6175,0.81167277842,2.2147765728235798
"O=C(C[C@@H]1NC(=O)NC1=O)NC1(C(=O)NC2CCCC2)CCCCC1
",0.4624,0.5502598940060001,3.1015742420905843
"CC(C)(C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1cccc(F)c1
",3.033,0.92162582259,3.6898941144100887
"CC(C)(C)OC(=O)N1CCC(C(=O)NC2=NCCS2)CC1
",1.8525,0.8070860426559999,2.4338903047823024
"Cc1csc2[nH+]c(CN3CCN([C@H](C)c4ccccc4Cl)CC3)cc(=O)n12
",3.01572,0.6648542548399999,3.756082179610528
"CC(C)[C@H](CO)NC(=O)c1cc(N)n[nH]1
",-0.2614,0.5703854567409999,3.0421758051078904
"CCN(CC(C)(C)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
",1.5154,0.63834056682,2.5409000306885794
"CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1O
",2.705,0.608761616733,3.0443197996695
"Cc1ccccc1OCC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2)o1
",4.3296199999999985,0.479642309079,2.4954998309302763
"CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
",4.7063,0.352324362495,2.4549767199533807
"COc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccccc3)C2=O)cc1
",4.5297,0.617794434772,2.0087479676802804
"Cc1nc([C@H]2CN(C)CCO2)[nH]c(=O)c1Br
",0.8439200000000001,0.8449687097600002,3.5720291686453134
"N#C[C@H](C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(F)cn1
",3.76378,0.784003854557,2.932821789135101
"Cc1sc(-c2ccco2)nc1C(=O)NCc1ccc(C(N)=O)cc1
",2.74042,0.741396953143,2.2277846139447703
"COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(OC)c(OC)c3)C2=O)cc1
",2.3623,0.568918260622,2.5306660693636616
"CCNC(=O)COc1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
",4.391,0.606625186847,2.4109071866035343
"CNC(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
",2.1153,0.907658947943,1.5208785617620248
"COc1ccc2c(C)cc(SCC(=O)Nc3c(C)cccc3C)nc2c1
",4.89946,0.624565624715,2.1110244315079183
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3cccnc3)C3CC3)C2)s1
",3.04342,0.713411651584,2.8942017548225287
"Cc1cc(CNc2ccc(Oc3ccccc3)cc2)no1
",4.38742,0.720756147077,1.8384324541790669
"CC[C@@H](O)Cn1nc(C)nc1CSc1ncccn1
",1.43972,0.643139084294,3.2192340657259284
"C[NH2+]C[C@@H]1CCO[C@H]1c1cc(Br)cs1
",1.7814,0.901586792002,4.8119315537655165
"C=CCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OC(C)C)c3)o2)C1=O
",4.94348,0.248429416197,2.797894891551966
"Cc1cnc(CNC(=O)[C@H]2CCC[NH+](Cc3ccco3)C2)cn1
",0.48932,0.8592943068000001,4.247224082034583
"CCCCCC[C@H](C)[C@@](C)(O)C(=O)[O-]
",1.0938,0.635509011217,3.669852322996285
"CC[NH2+][C@@H](c1cccnc1)[C@@H]1CCOC2(CCCCC2)C1
",2.8355,0.918986486199,4.601463217737561
"CC(=O)Nc1ccc(C)cc1NCC(=O)Nc1cc(C)nn1C
",2.0459400000000003,0.7913621681380001,2.2153287839628444
"C[C@@H](OC(=O)c1ccc(CC#N)cc1)c1nc2ccc(Cl)cc2n1C
",4.2107800000000015,0.632538891841,2.7864740873157814
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1CC1(O)CCCC1
",-1.6653,0.642942839047,5.428918603201035
"COc1cccc(C/C([O-])=N/S(=O)(=O)Cc2ccccc2)c1
",1.5265,0.603090946797,2.5482218683530093
"C[C@H]1CC=C([C@H]2C(C#N)=C(N)OC3=C2[C@H](C)N=N3)O1
",2.08528,0.782055699514,4.998836507714467
"CCN1C[C@H](CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)Oc2ccccc21
",2.8966,0.594422027351,3.023381005447637
"CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(I)c1OCC
",3.1661,0.40773568012,2.613858454292515
"CC(C)(C)n1cc(NC(=O)N2CCC[C@H]3CCC[C@H]32)cn1
",3.4345,0.843195961102,3.2656172482187174
"Cc1cccc(N2CCN(C(=O)c3ccc(-n4ccc(C)n4)nc3)CC2)c1
",2.84654,0.7146548179350001,2.211947263613169
"CC(C)[NH2+]CCCc1nc([C@@H]2CN(C(C)C)CCO2)no1
",0.7557,0.7651335012620001,4.053388673098594
"C[C@H]1CN(CCNC(=O)Cc2n[nH]c(=O)c3ccccc23)C[C@H](C)O1
",0.691,0.8479716585770001,3.0704199940658388
"Cc1cccc([C@H](C(=O)NCCCn2cc(Cl)cn2)N(C)C)c1
",2.6541200000000003,0.789027005521,2.7450226515855007
"COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)c1
",5.43348,0.5328027606979999,3.2651139809474508
"C[C@]1([C@@H]([NH3+])c2cccc(Cl)c2Cl)CCCO1
",2.8455,0.866481430271,4.038361821044088
"COc1ccccc1[C@H]([NH2+]Cc1cnn(C)c1C)C1CCCC1
",2.73202,0.886290743476,3.570002983753332
"Cc1cncc(C(=O)N2CCC[C@H]2[C@@H]2CCC[C@@H]2O)c1
",2.15562,0.901880869474,3.314819103222057
"C[C@H](Nc1nc2c(N)cccc2o1)[C@H]1CCCO1
",2.3894,0.814951259252,3.5067055064913286
"CCOc1ccc2c(c1)C=C(C(=O)N[C@@H](C)c1cnn(C)c1C)CO2
",2.78042,0.902739581718,2.985906175227869
"CCC1(CNC(=O)Nc2cccn(Cc3ccccc3)c2=O)CC1
",3.2083,0.8434863178700001,2.273523754216262
"Cc1ccc(-c2cc(C(=O)NCc3sc(C(C)C)nc3C)[nH]n2)s1
",4.26494,0.6848048706450001,2.7583671323482264
"O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)OCCCO2
",2.9123,0.752361909136,3.4738448740790444
"C[C@H]1CC(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)C[C@H](C)O1
",3.5011,0.858513244845,2.8409931251600966
"CC1(C)CCCC[C@H]1NC(=O)c1scnc1C1CC1
",3.7191,0.8894134550130001,3.3847305340374905
"CC[C@@]1(C)CN(Cc2cccnc2)c2ccccc2C[NH2+]1
",2.3339,0.938139288104,3.613414534983306
"O=C([O-])/C=C/CC(=O)Nc1cccc(Oc2ncccn2)c1
",0.9036,0.8065855514300001,2.7560178626812637
"O=C(CN(Cc1csc2[n+]1CCCN2)C[C@@H]1CCCO1)N1CCCC1
",1.4546,0.783388057693,3.7180235378652324
"CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCC(O)CC3)cc2C1
",3.4960000000000004,0.840623852025,2.907604738320492
"c1ccc2c(c1)C[C@@H]([NH2+]C[C@H]1CNc3ccnn3C1)CO2
",0.4919,0.880411585529,4.640679643450604
"Cc1ccn2c(CN3CCN(c4nccnc4C#N)C[C@@H]3C)cnc2c1
",2.0151,0.7251708431370001,3.3490224065368666
"CCCC[C@H](C(=O)OC)[C@H](O)C(=O)[O-]
",-0.9234,0.59138966838,3.6903100153039783
"CC[NH+]1CCN(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)CC1
",1.5177,0.871814276088,3.3752848279188887
"C[C@@H]1CCC[C@@H](NC(=O)[C@@H](C)Sc2ccc([N+](=O)[O-])cc2)C1
",3.7703,0.493589586311,3.049485362833797
"Cn1cccc1/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O
",3.1596,0.609792435383,2.569165647099707
"C[C@@H]([NH3+])Cc1ccc(OCC2(CC#N)CC2)cn1
",1.32718,0.831622827255,3.800803419988197
"Cc1cc(Br)ccc1NC(=O)[C@@H]1CC=CCC1
",4.05232,0.789151811391,2.5445090758368387
"Cc1cc(C=O)c(OS(=O)(=O)c2c[nH]c3nccc(Cl)c23)cc1C
",3.4133400000000003,0.554198434107,2.87663000678722
"C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[NH2+]1
",2.1319,0.7838765063680001,3.682535655999119
"Cc1[nH+]c(N[C@H]2CCN(C(=O)C3CCCC3)C2)ccc1I
",2.61672,0.791146377596,3.8009328451976816
"C[C@H]1CCC[C@@H](OC(=O)C2(c3ccccc3)CCOCC2)C1
",3.8567,0.770150840867,3.0843124021832136
"CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C\Nc1nc(-c2ccccc2)cs1
",4.51498,0.458066715057,2.4267801080967804
"CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)c1cccs1
",4.9891,0.761378048732,2.488820782589217
"CC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@@H](C)[C@H]2C)CC1
",3.1765,0.514308878228,3.322426345773115
"CCCS(=O)(=O)NC[C@H](O)C[NH+](C)C
",-2.1788,0.489568562754,4.337622118149959
"COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(C)cc1)CC2
",3.77172,0.836510543479,2.4028662997084584
"COCc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)cc1
",3.8855,0.847882291344,2.9952178272186014
"C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1C1CCSCC1
",3.7325,0.7999874175489999,3.7387834756916933
"N#CCCN(CC1=NS(=O)(=O)c2ccccc2N1)CC1CC1
",1.82498,0.870426789497,2.9163263348542507
"Cc1c(N)cccc1SCC(=O)NC1CCC(C)CC1
",3.3642199999999995,0.648096310258,2.2206946415452844
"CC1(C(=O)Nc2cnc(Br)cn2)CCCC1
",2.7579,0.90311529196,2.6857023215021787
"CC(C)COc1ncc(CNC(=O)[C@@H]2CNC(=O)C2)cc1Cl
",1.5221,0.8386250645469999,3.028540677790857
"CC(C)COC(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1
",3.0852,0.80987102875,2.0523688185942253
"O=C(N=c1[nH]c2ccccc2[nH]1)c1noc2c1CCCCC2
",2.494,0.6755498671250001,2.990481937068413
"O=C([C@H]1COCCO1)N(CC1CC1)c1ccc(Cl)c([N+](=O)[O-])c1
",2.4066,0.607064794706,3.128130584277809
"CC(C)C[C@H](CO)NC(=O)c1nc2ccccc2c(=O)[nH]1
",1.0599,0.7770721972769999,2.8004848876380013
"O=C([C@H]1CC(=O)N(C2CCCCCCC2)C1)N1CCC2(CC1)OCCO2
",2.3133,0.7555696223649999,3.4325062790756578
"CC(C)Cc1ccc(C(=O)CSc2nncs2)cc1
",3.7116,0.584191676956,2.1920002255758
"COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1
",4.0181,0.445520260805,2.0468699174953238
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCC(F)(F)F
",3.4345,0.375602768168,2.2622099215212264
"Cc1n[nH]c(C)c1CCOC(=O)[C@@H](C)c1ccccc1F
",3.05504,0.8510847961110001,2.870610882332961
"Brc1ccc2c(c1)[C@@H](NCc1nncn1C1CC1)CCO2
",2.9889,0.912803226751,3.088881369787845
"C/C1=C\C[C@@H]2CCC[C@]2(C)[C@H](O)[C@@H]2CC=C[C@H]12
",3.696,0.613963744596,4.423072159294832
"C#CCNCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2
",0.514,0.530108344641,4.314917527463777
"CCCC[C@@H](CC)CNC(=O)c1cccc(F)c1
",3.7719,0.7616152112700001,2.283979419988197
"COc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCc2ccccc2C1
",2.9445,0.582379760543,2.7132876420994165
"N#Cc1ccc(-c2csc(NC(=O)c3ccc4nccn4c3)n2)cc1
",3.58178,0.599860006224,2.351763986440078
"CCc1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1
",3.7552,0.885267369505,1.8459608571867567
"COc1cc2c(c(C[NH+](C)CCC(F)(F)F)c1)O[C@@H](C)C2
",1.9857,0.903579773566,4.3341256816229565
"O=C1CC[C@H](c2ccc(F)cc2)O1
",2.2038,0.620879731899,2.5091320101173733
"CC[C@@H](C[NH3+])C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.3162,0.7797567027519999,3.894203307464643
"COc1ccc(NC(=O)C[C@@H](C)[NH2+][C@@H]2COc3cc(OC)ccc3C2)cc1
",1.988,0.784786706277,3.5866381087325787
"Cc1csc(CN(C)S(=O)(=O)c2cccc3ccc(C)nc23)n1
",3.1288400000000003,0.7176453795569999,2.4362400133584483
"COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1
",3.91114,0.332013195636,2.8321457069463367
"CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(Br)ccc3Br)ccc21
",3.786,0.7148302233399999,2.2077495872068016
"COC(=O)COc1cccc(NC(=O)[C@H]2CCO[C@H]2C)c1
",1.6019,0.8420858484360001,2.9575051230557428
"C[NH+](C)Cc1c(C(=O)NCc2csc3ccccc23)oc2ccccc12
",3.222,0.561614066653,3.000406720232891
"Cc1ccoc1C(=O)Nc1cccc(COCc2ccco2)c1
",4.1501199999999985,0.7138186965629999,2.2226100370381268
"Cc1cc2c(Oc3ccc(F)cc3Cl)ncnc2s1
",4.58452,0.662848963756,2.321495097370672
"O[C@@H](Cc1nc2ccccc2s1)c1ccsc1
",3.6339,0.7603118287780001,2.734512114298376
"Nc1ccc(C(=O)OC2CCCC2)cc1[N+](=O)[O-]
",2.2764,0.384739932076,2.0930520413765312
"O=C([C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1)N1CCOCC1
",4.6749,0.348533040728,2.8163283171885283
"O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",3.3615,0.6125446122420001,2.204399332973028
"Cc1ccc(N2CC[C@H](Nc3ccc([N+](=O)[O-])nc3)C2=O)cc1
",2.51562,0.691002355199,2.8259796486269213
"CC[C@@H]1C(=O)NCCN1C(=O)Nc1cnccc1C
",1.13232,0.849530674285,2.8497961363596964
"Cc1ccsc1CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
",4.1177199999999985,0.626206583514,2.6778857760141244
"C=CCN(CC(=O)[O-])C(=O)Nc1cccc(F)c1
",0.5955,0.7932114536339999,2.6273633066826534
"C[C@@H]1CC[C@@](C(=O)[O-])([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",1.1461,0.789968623011,4.4204517549581
"CC(=O)NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1C
",1.04992,0.658239786647,2.0978628275524582
"COc1ccc(CCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC
",0.9397,0.853163583273,2.48507232974546
"O=C(Nc1n[n-]c(C(F)(F)F)n1)c1ccccc1Cl
",2.3583,0.922047396459,3.1998844464830967
"COc1cc(C)c(NCc2nc(-c3ccco3)no2)cc1OC
",3.26732,0.734739782409,2.253137675071736
"CCN(CC)C(=O)CCC(=O)N1C[C@@H](C)C[C@H]1c1cccc(F)c1
",3.3838,0.784435187418,3.0656615343011597
"Cc1cc(C)nc(NNc2ccccc2Br)n1
",3.29494,0.837857925508,2.2496627356867105
"COC(=O)c1ccsc1NC(=O)[C@@H](C)c1ccsc1
",3.3384,0.864022515133,2.885665512266808
"CC[C@@H](Nc1ccc([N+](=O)[O-])c2cnccc12)c1nccs1
",4.1627,0.542674055605,3.020606647886336
"CCOc1c(Cl)cccc1NC(=O)c1ccc(-n2cnc3ccccc32)nc1
",4.7249,0.5093736326330001,2.2199904506455685
"CCCCNC(=O)[C@H]1CCC[NH+](Cc2cnn(CC)c2)C1
",0.6142,0.737476963142,4.245873819274778
"CCc1nn(C)cc1CNC(=O)NNC(=O)Cc1ccccc1C
",1.36402,0.7317442097560001,2.4234328039900177
"O=S(=O)(Nc1ccccc1)c1ccc(CO)cc1F
",2.1188,0.905233566767,1.7814898724069543
"COCCN(C(=O)Cn1cccn1)[C@@H]1CCS(=O)(=O)C1
",-0.4548,0.737663683709,3.0259295805965114
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)[C@H](C)[NH+]1CCSCC1
",1.79282,0.874367140453,4.1435290875790605
"CC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C
",2.81506,0.912655675448,1.9405740914535132
"CC[C@@H](C)CN(C)C(=O)c1c[nH]c2cccc(F)c12
",3.4251,0.881524565916,2.8318659197693212
"O=C(Oc1ccccc1Cl)C1CCN(c2ncccn2)CC1
",2.952,0.637259001859,2.0646457129559863
"Cc1cccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2F)N2CCOCC2)c1
",2.79434,0.816290380667,2.669573162312036
"COc1ccc2[nH]cc(C(=O)N[C@@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)c2n1
",3.98972,0.428910707337,2.6783611392581435
"Cc1ccc(NC(=O)c2cc(C)c(C#CCN)s2)c(C)n1
",2.63086,0.8349406566859999,2.8321987928459613
"C[C@@H]1C[C@@H]1NC(=O)c1ccccc1SCc1nnnn1-c1ccccc1
",3.0928,0.6713028329009999,2.950708149844732
"O=C(CSc1ccccc1)Nc1cccc(-c2nc3ccccc3o2)c1
",5.2256,0.477182132287,1.894286232720404
"Clc1ccc(-n2nccc2-c2nccs2)cc1
",3.6492,0.686363870686,2.3066770433790165
"C=CCN1C(=O)/C(=C/c2ccc(NC)c([N+](=O)[O-])c2)SC1=S
",3.0237,0.289834406029,2.53746028026368
"CC(C)Oc1ccccc1CC(=O)NNc1cc(C#N)cc(Cl)n1
",3.07968,0.613294527721,2.496974480224232
"CC(C)C[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
",3.1763,0.8591203600849999,2.7511988891537253
"C[C@@H](C(=O)NC[C@H](O)c1cccc(OC(F)F)c1)C1CCOCC1
",2.5003,0.7972747141590001,3.184692773211503
"Cc1cc(Br)cc(C)c1NC[C@@H]1C[C@H]2CC[C@@H]1C2
",4.91404,0.8001073314910001,3.9917740743655488
"CC[C@@H]1S/C(=N\c2cccc(Cl)c2)NC1=O
",2.9691,0.873116180785,3.4853838539599984
"Cc1[nH]c2ccccc2c1CC(=O)NC[C@@H](O)c1ccccc1Cl
",3.52202,0.648545729079,2.5494030694795136
"C/C(=C/CCBr)c1ccccc1OC(F)(F)F
",4.7735,0.6956928756190001,2.624819759098081
"CC[NH2+][C@H](c1ccccc1C)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.22282,0.908813549885,4.232913422748341
"COc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])cc1OC
",3.0580000000000003,0.497350500506,1.9526786921743504
"C[C@H](NC(=O)C[NH+](C)[C@H](C)c1ccccc1)C(=O)N(C)C
",-0.1448,0.7906921150730001,3.997223663369789
"Cc1cccc(OCCCC(=O)Nc2cccc(F)c2)c1
",3.93182,0.789893307295,1.6359066973552476
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC[C@@H]4CCCC[C@H]43)cnc21
",2.2896,0.8994097903839999,3.18056638046085
"COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)cc1
",3.58122,0.576671691735,2.1063572292135326
"CN(CCS(C)(=O)=O)C(=O)CNC(=O)c1ccccc1
",-0.0806,0.820142016497,1.9882670774427196
"CC(=O)Nc1nc(C(=O)N2CCC[C@H]2c2cccc(F)c2)cs1
",3.2179,0.923550928611,2.61825538827189
"CC(C)(C)n1ncc2c(=O)[nH]c(NCc3cccs3)nc21
",2.5482,0.7779496707529999,2.821072303613395
"Cc1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)nc1
",3.69532,0.8420329574619999,1.9053258666014408
"Cc1cc(F)ccc1S(=O)(=O)Oc1ccc(C(=O)Nc2cccnc2)cc1
",3.54912,0.661906974261,2.0681585529311395
"CC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(-c4ccccc4Cl)nn3c2C)cc1
",4.44534,0.449368799983,2.2975976028066416
"Cc1ccc([C@@H](C)N(C)C(=O)c2nc(C3CC3)n3ccccc23)cc1
",4.35332,0.68163994767,2.808050351052044
"COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(OC)c1
",2.1872,0.6866780250679999,2.433237774638181
"CCS(=O)(=O)c1ccccc1C(=O)N1CCO[C@H](C)C1
",1.3411,0.853670737288,2.5900373278492577
"Cc1cc(C)c(S(=O)(=O)NCCCCl)c(C)c1
",2.51906,0.662013683812,2.1618819664559403
"CC(C)C[C@H]1COCCN1C(=O)c1cccc(OCC(N)=O)c1
",1.4378,0.86837122233,2.7066817862008854
"CC1(C)[C@]2(C)CC[C@@]1(C)c1nc3cc([N+](=O)[O-])ccc3nc12
",3.887,0.572002384526,4.178886062564283
"CC[C@@H](OC(=O)c1cccc(C)n1)c1cccc([N+](=O)[O-])c1
",3.60632,0.466245832087,2.7021096563532776
"COc1cc(C(=O)Nc2nc(CN3CCc4ccccc4C3)cs2)cc(OC)c1OC
",3.9795,0.579518523378,2.2389702550285
"Cc1cccc(C(C)(C)[NH2+]Cc2ccc(-n3ccnc3)nc2)c1
",2.57442,0.785501895006,3.1531355771696363
"O=C([C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C1)N1CCCC1
",0.8892,0.7914830745489999,4.1387810547256905
"CCCn1ccc2nccc(-c3ccccc3)c2c1=O
",3.4735,0.7098303835349999,2.06065399167791
"C[C@H](CNC(=O)[C@H](C)c1ccc(Cl)c(Cl)c1)Cn1cc[nH+]c1
",3.165,0.849876302388,4.0839368977695925
"CCCc1ccc([C@H]([NH2+]C)[C@@]2(C)CCCO2)cc1
",2.4425,0.850458241237,4.012628566010994
"CC[C@H](O)CCNC(=O)Nc1ccc(C(C)=O)c(C)c1
",2.48012,0.698836430827,2.5454624560543855
"CN1C(N)=[NH+]C[C@@H]1c1ccc(F)cc1
",-0.7925,0.6432364582760001,3.826916200990194
"COc1ccccc1-n1c(S[C@H](C)C(N)=O)nnc1-c1cccs1
",2.9703,0.676778722791,2.6816704902939925
"CN(C(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccccc1
",1.5055,0.808218986321,2.823864971899344
"CC(C)(C)[C@H]1OCCC[C@H]1C[NH2+]C1CC1
",1.5535,0.7614638496699999,4.663218458359472
"Cc1cccc(Cn2cccc(C(=O)N3CCC(NC(N)=O)CC3)c2=O)c1
",1.47792,0.8636060083930001,2.2336455974655536
"CC[C@H](CNC(=O)c1occc1Br)Oc1ccccc1F
",3.7686,0.832063765282,2.885411619643575
"C[C@@H](Cc1ccc(F)c(Br)c1)NC(=O)[C@H]1CCO[C@@H]1C
",3.0604,0.901137980173,3.4359957833840005
"CC(=O)c1c(C)cc(C)c(CN(C#N)c2ccc(F)c([N+](=O)[O-])c2)c1C
",4.34944,0.250570906404,2.9313779844469376
"Cc1ccc(C(=O)COC(=O)COc2ccc(C#N)cc2)cc1
",2.6716,0.603036938818,1.8227267552223552
"Cc1ccc(NC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1
",3.28122,0.886735681946,2.178682404332754
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCc1c[nH]c2ccccc12
",4.34702,0.4906713351650001,2.116556262611379
"Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",4.14132,0.614298843164,2.840843528996917
"Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C
",3.57144,0.687931953438,2.234362258180933
"COCc1nc(C(=O)N2CCn3c(nnc3C(C)C)C2)cs1
",1.6604,0.863198462086,2.6734603298914705
"COc1ccc(/C=C2\Oc3cc(OC(=O)[C@H]4CCCO4)ccc3C2=O)c(OC)c1OC
",3.4130000000000003,0.386461078323,3.077480201095182
"O=C(NC1CCSCC1)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1
",4.0058,0.858900683035,2.835686406536865
"c1ccn2cc(CSc3nnc(N4CCOCC4)n3C[C@@H]3CCCO3)nc2c1
",2.2337,0.589300950837,3.1041056705270766
"CCOC(=O)c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
",3.6114,0.5727537530879999,2.2921271633285283
"CCC(CC)NC(=O)[C@H](C)Nc1cccc(CO)c1
",2.2841,0.709129583092,2.5121901801243496
"CC[C@@H](C)n1ncc(C(=O)Nc2nnc(C3CC3)s2)c1C1CC1
",3.7127,0.850878570065,3.1597387573547318
"Cc1cc(-c2csc(NC(=O)c3cc(F)c(F)cc3[N+](=O)[O-])n2)c(C)o1
",4.45864,0.509986770338,2.4771699011646344
"Cc1cc2nc(NC3=N[C@@H](O)C=C(CSc4nc5ccccc5[nH]4)N3)nc(C)c2cc1C
",3.79706,0.342960072807,3.6576867196698113
"NC(=O)N[C@@H]1CCCC2=c3cc(Cl)ccc3=[NH+][C@@H]21
",-1.2061,0.617627996244,4.479987842029095
"Cc1ccc(NC(=O)[C@H](C)c2cccs2)cc1N1CCOC1=O
",3.75532,0.901366220035,2.8537102995144927
"Cc1nc(C)n(CC(=O)Nc2cccc(I)c2)n1
",2.13824,0.860827204968,2.218966195222684
"CC(C)CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1
",0.5805,0.849957631998,3.0285009564057863
"Cc1cc(N)ccc1NC(=O)c1cc(Cl)cc(Cl)c1
",4.13632,0.786842600958,1.8112962808026245
"O=C(NCc1ccc(F)cc1)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
",2.2452,0.795622536138,3.602812166582196
"CCOc1cc(C#N)ccc1OCC(=O)N1CCCCCCC1
",3.12848,0.825939404538,1.972931381365445
"O=C(COc1ccc2ccccc2c1)Nc1cnn(Cc2ccc(Cl)cc2)c1
",4.7555,0.492658124015,1.9522233045125696
"O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1
",1.8743,0.430850854209,2.3108310062011235
"Oc1ccc(C2CCN(c3ccc(Cl)cn3)CC2)cc1
",3.8246,0.884095639142,1.9812081030837447
"Cc1cc(=O)c(C(=O)Nc2cccc(OCCc3ccccc3)c2)c[nH]1
",3.55712,0.698274685815,2.127663335617505
"COCCn1ccc2ccc(NC(=O)N[C@H]3CCCC[C@H]3OC)cc21
",3.3668,0.827516428307,3.0609383580961746
"C[C@@H](CNC(=O)NCCc1cccnc1)C[NH+]1CCCC1
",0.2381,0.6902259409110001,3.945204698917733
"CCCc1nc(C(=O)Nc2ccccc2C[NH+](C)C)n[nH]1
",0.654,0.743737118725,3.2920949894021816
"CCOc1ccc(N(C[C@@H]2C=c3ccccc3=[NH+]C2=O)C(=O)c2ccc(OC)cc2)cc1
",1.078,0.6185069227960001,3.5106285256898766
"C=CCCCN(C)C(=O)c1c[nH]c2nccc(Cl)c12
",3.2545,0.662635812068,2.761727027704488
"COC(=O)N1CCC[C@H](NC(=O)c2c(Cl)cccc2Cl)C1
",2.954,0.8978963675560001,2.5021432430756665
"O=C(Cc1cccc(Cl)c1)Nc1scnc1-c1ccc(F)cc1
",4.7838,0.705519252632,2.1008152974493584
"Cc1c([C@H](C)NC(=O)c2cnn(CC(=O)[O-])c2)cnn1C
",-0.8340799999999999,0.8095274771940001,3.321053573942621
"CCOC(=O)Nc1nc2c(s1)CN(CC(=O)NCc1ccc3c(c1)OCO3)CC2
",2.1147,0.7436607617899998,2.4725176687739707
"Nc1c(C(=O)NCc2ccccc2Cl)sc2nc(-c3cccs3)ccc12
",5.1904,0.477024152454,2.2870030279251985
"Cc1ccccc1CC(=O)OCC(=O)N1CCc2ccccc21
",2.67002,0.812630315828,1.9239243883584507
"Cc1ccsc1C[NH+]1CCC[C@@H](C(=O)N(C)C)C1
",0.93962,0.87879573052,4.574716547911448
"Cc1ccc(-c2[nH]c3c(c2[C@@H]2C(=O)Nc4ccccc42)c(=O)n(C)c(=O)n3C)cc1
",2.62472,0.54042469486,3.1129023783828256
"COc1ccccc1N1CC[C@H](CNC(=O)N2C[C@H]3CCCC[C@H]3C2)C1
",3.3531,0.8818911119830001,3.1578259147031886
"Cc1ccc(C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)NCc1ccccc1
",3.86492,0.6407941114760001,1.8253160159382205
"C[C@H]([NH3+])c1cccc(O[C@@H]2CCOC3(CCCC3)C2)c1
",2.8601,0.915539833218,4.237318852951814
"CC[C@@](C)([NH3+])C(=O)N(Cc1ccccn1)C(C)C
",1.2292,0.864310825126,3.448850227680505
"C[C@@H](c1ccncc1)[C@@H](O)C1CCCC1
",2.7362,0.8185058413140001,3.106709238934542
"COc1cc(C=O)cc(OC)c1O[C@H](C)C(=O)[O-]
",0.0335,0.683683493176,3.063555035372812
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+]CCNC(=O)C1CC1
",1.2908,0.696382243015,4.364843106292169
"Cc1csc(CN(C)C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)n1
",2.2829200000000003,0.895774780616,3.33405897292545
"O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1cccc(Cl)c1
",2.6534,0.859648925231,2.4416776200435297
"CCCc1c(C[NH2+]C(C)C)cnn1CC(C)C
",1.9634,0.7782983291159999,3.6141575517402216
"C[NH2+]Cc1nnnn1-c1cc(OC)cc(OC)c1
",-0.6273,0.796666359234,3.1186235707882943
"Cc1ccc(C(=O)C(=O)N(CCO)Cc2ccccc2)cc1
",2.19882,0.6585871720759999,1.9096819179808
"C[C@@H](OC(=O)c1cccc(SCC#N)c1)c1ccccc1[N+](=O)[O-]
",4.1284800000000015,0.326105903059,2.8518784696280903
"FC(F)(F)c1ccc(Cn2nnc(-c3cccs3)n2)cc1
",3.4687,0.727675792785,2.238505158893709
"COc1ccc(CCNC(=O)c2cc3nc(C)ccc3o2)cc1
",3.11732,0.775966012482,1.9714607519948133
"CCN1CCO[C@H](C(=O)/N=c2\[nH]ccn2Cc2ccccc2Cl)C1
",1.6659,0.921304980662,3.472232195979613
"CO[C@@]1(C)C[C@H](NC(=O)NCc2ncc(-c3ccccc3)o2)C1(C)C
",3.3444,0.856670418821,3.505947698755516
"CCOc1ccccc1NC(=O)N1C[C@@H](C)O[C@H](C)C1
",2.7264,0.920024758611,2.675157312915365
"CCN(Cc1ccc(OC)c(F)c1)C(=O)c1nn(CC)c(=O)c2ccccc12
",3.2264,0.64541675537,2.197563165964437
"CNC(=O)n1cc(Br)c(/C(N)=[NH+]/N(C)C(=O)[O-])n1
",-3.1909,0.31008231261700003,4.420344394895349
"Cc1ccc([C@](C)(O)CNC(=O)C(=O)Nc2ccc(Cl)cc2)o1
",2.20382,0.748492290851,2.8833878988382478
"CSc1ccc([C@H](O)[C@@H](C)c2ccccn2)cc1
",3.6406,0.828653478509,2.9152692899928963
"CCC1(CNC(=O)Nc2ccc(N(C)C)c(C)c2)CC1
",3.37272,0.8483988498749999,2.3512568210324627
"CCCc1nc(CN2CCN(c3ncccn3)CC2)cs1
",2.2078,0.849572303272,2.2532341911517726
"Cc1cccc(CN(Cc2cccc(C)n2)C(=O)N[C@H](C)[C@@H]2CCCO2)n1
",3.3727400000000003,0.832498285761,3.3023406062350755
"CC[C@H]([NH2+]CC1CCN(S(C)(=O)=O)CC1)c1ccccc1
",1.3727,0.871848091306,3.535422832159872
"COc1ccc2c(c1)=[NH+]CC=2C[C@@H]1[C@H](O)c2ccccc2S(=O)(=O)N1C
",-1.3139,0.7394007087819999,4.4180715639648565
"Clc1ccc2c(c1)N(Cc1nnc(C3CC3)o1)CCCS2
",4.1028,0.818955997721,2.6483278575065707
"CCc1ncc2c(n1)CN(C(=O)Cn1ccc(=O)c3ccccc31)C2
",1.8963,0.738022152816,2.568880082330489
"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
",4.2401,0.27353035965100003,2.445184469715736
"COc1ccccc1OCCC(=O)N(C)c1ccc(Cl)cn1
",3.1755,0.808255079876,2.0867809254249714
"C[NH+](C)C[P@@](=O)([O-])CCc1ccccc1
",-0.0305,0.7389404920739999,4.1228557019183985
"CC1=C([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)[C@@H](C)N=N1
",2.7959,0.923318621197,3.5657091143420203
"C[C@H]1OCC[C@@H]1C(=O)N1CC(=O)Nc2ccccc2C1
",1.3923,0.850556658027,3.3025929982826305
"Cc1cc(N2CCOCC2)ccc1NC(=O)N[C@@H](C)[C@@H](C)CO
",1.97002,0.779273551816,2.9695475679702903
"CC(=O)c1cnc(CCC(F)(F)F)s1
",2.8406,0.732113178281,2.736175803987356
"CCc1ccc(C(C)(C)CNC(=O)N2CCC3(CC2)OCCO3)cc1
",3.0751,0.9004943546080001,2.9492743504329457
"CC(C)CNC(=O)[C@@H](C)[S@](=O)Cc1ccc(Cl)c(Cl)c1
",3.4028,0.8480813520999999,3.129352772173089
"CCOC(=O)c1c(NC(=O)CSC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)sc(C)c1C
",4.1039400000000015,0.635579943485,3.786082598163044
"C/C(=C/C(=O)NCC1(O)CCOCC1)c1cccc(C(F)(F)F)c1
",2.7664,0.822103158311,2.6420530837102985
"CC(C)n1c(C[NH3+])nnc1S[C@@H]1CCO[C@]2(CCSC2)C1
",1.7477,0.918169396898,5.136975351732598
"CC[C@@H](NC(=O)c1ccc2c(c1)COCO2)c1nc(C)cs1
",3.19912,0.92620400582,2.9234769775566662
"O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1cc(F)ccc1F
",2.3958,0.8922268058409999,3.1110789338129936
"COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1
",2.73902,0.534221121567,3.2702815774139804
"O=C(Nc1ccnn1Cc1ccco1)N1CCOC[C@H](O)C1
",0.7494,0.887375714776,3.0135641684907317
"CC(=O)N1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3cccc(C)c3)CC2)C1
",0.46472,0.712240157146,3.665952346351253
"C[C@H]1Cc2ccccc2[C@@H]1NC(=O)c1ccc2c(c1)C(=O)NC2=O
",2.2335,0.835417117535,3.058894812787379
"CCCCN(C)S(=O)(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",1.9296,0.593600264754,2.4176933571867565
"COc1c(NC(=O)C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)c(C)nn1C
",2.49852,0.6592941222600001,2.7201300102786217
"C=CCn1c(-c2nccn2Cc2noc(C(C)C)n2)nc2ccccc21
",3.6405,0.48432924258,2.789524258694429
"O=C(OC[C@H]1CC=CCC1)c1cccc(OC(F)F)c1
",3.8011,0.589908856916,2.7765192711690965
"COC(=O)C1(NC(=O)CC2CCCCCC2)CCSCC1
",2.9019,0.634999924046,2.6026913127398625
"CCN(C(=O)CCc1nc(C(C)C)no1)[C@@H](C)c1ccc(F)cc1
",3.8744,0.7465853406,2.8033414693149705
"Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)[C@H]1CCSC1
",0.48452,0.824332616828,3.3577496355415644
"COc1cccc2cc(/C(C)=N\NC(N)=S)oc12
",1.9986,0.5057595621109999,2.4477988106072988
"C=C(C)C[C@@H](O)c1ccc2ncccc2c1
",3.2344,0.78138566486,2.6942084693446127
"Cc1cc(C)n2nc(CC(=O)O[C@H](C)c3nc4ccccc4n3C)nc2n1
",2.47474,0.516714970354,3.0998533242553568
"COC(=O)c1c(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)c(C)nn1C
",3.59282,0.615929684352,2.3863164204023093
"CN(c1ccc(OCC(N)=O)cc1)S(=O)(=O)c1ccc(F)cc1
",1.5149,0.872715080428,1.9041595531936133
"Cc1cc(C)n(C[C@@H]2CSc3ccccc32)n1
",3.38944,0.789782315898,3.006123184942018
"Cc1nnc(N2CCC[C@H](c3nncn3C3CC3)C2)s1
",2.15692,0.869590639197,3.2367138265229976
"C=CCn1c(=S)sc2c(=O)n([C@H]3C=CCCC3)cnc21
",3.4561900000000003,0.630098758457,3.712708744853306
"COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1OC
",0.85072,0.494616416684,4.243975263309456
"Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4ccc(CO)o4)cc3)o2)c([N+](=O)[O-])c1
",5.16782,0.316760876326,2.3366710112947047
"C[C@@H](C1CC1)N(C(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CC1
",1.8065,0.834681412948,2.7691783277641595
"Cc1oc(-c2ccccc2)nc1CC(=O)N(C)Cc1ccc(Cl)nc1
",3.89952,0.629734386125,2.2327762632622328
"Cc1c(C(=O)N2CC[C@@H](C)[C@H](O)C2)nnn1-c1cccc2cccnc12
",1.96682,0.767143261272,3.238024823441404
"CC(C)C[C@@]1(c2ccc(F)c(F)c2)CCC[NH2+]1
",2.5634,0.8341511441670001,4.132942484183811
"Cc1cccc(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)[nH+]c2)c1O
",2.05832,0.883164151954,3.8713628179163866
"COc1cc(-n2c(NNC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(OC)c1OC
",3.8218,0.37539583655,2.3180844578076307
"CCN(C(=O)c1nnn(Cc2nsnc2C)c1C)c1ccccc1
",2.46144,0.7112908195300001,2.710245699917621
"C[C@H]1COC[C@H](C)N1CC(=O)Nc1ccccc1SCC#N
",2.34998,0.844880149964,3.3163912483370583
"Cc1cccc(O[C@H](C)C(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
",2.08682,0.664575415082,2.8481773330999243
"COc1cccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)c1
",2.8997,0.8648501735840001,3.188142685838661
"COC(=O)c1cccc2c1CCCN2C(=O)Cc1ccc(C)cc1
",3.30352,0.8000822887160001,2.0366628944877565
"FC(F)(F)c1ccc(O[C@@H]2CCN(CCn3cccn3)C2)nc1
",2.4502,0.8461064772,2.9560267599771084
"COc1cc(C[NH+]2CCC(N(C)C)CC2)ccc1OCc1cccs1
",2.4446,0.8201369431000001,3.3653608515612583
"Cc1cccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n2)c1
",4.69922,0.437864101903,2.6652058416640543
"CC(C)Cn1cc(NC(=O)[C@H](NC(=O)c2ccco2)C(C)C)cn1
",2.5252,0.8138980412700001,2.74247293784644
"COc1ccc(C(=O)/N=c2\nc3cccc(C)n3s2)cc1
",2.45392,0.7297820548010001,2.796765928124477
"C[C@@]1(C(=O)/C(Br)=C/c2ccc(Br)cc2)CO1
",3.5429,0.604430017474,3.1613739076272616
"CCNc1ccnc(-c2ccc(OC)nc2)n1
",1.979,0.874451652213,2.226469721557981
"Nc1oc2ccc(F)cc2c(=O)c1[C@@H]1N[C@H](C(=O)[O-])CS1
",-0.0322,0.824955322197,3.9607566044206677
"CCCNC(=O)[C@@H]1CCCN(C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)C1
",3.2046,0.733214924297,3.3371581391796976
"CN1C[C@]2(CCCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC2)OC1=O
",2.0993,0.7425593989749999,3.563315975300428
"C[C@H]1SCCC[C@@H]1[NH+]1CCC[C@H](C(=O)[O-])C1
",-0.6847,0.728984322201,5.845423865967437
"COCC[C@@H]([NH2+][C@H](C)C1CCOCC1)c1ccc(Cl)cc1
",2.7961,0.834788932439,3.886381511582471
"C=CCCC(=O)/C(C#N)=C(\[O-])Nc1ccc(OC)c(Cl)c1
",2.39128,0.361839838119,3.0057934180030195
"COc1cc(CC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)ccc1C
",2.55192,0.929176882495,2.686544416986111
"COc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)s3)no2)cc1
",4.5752,0.411779397945,2.2979208530904263
"C=C(C)[C@@H]([NH2+]CC)[C@@H]1CC[C@H](CC)C1
",2.3407,0.650770671381,4.766523164777818
"CCOC(=O)NCCC(=O)N1CCCC[C@H]1C
",1.5236,0.8205506955149999,2.4482308638892114
"CCC(C)(C)NC(=O)C[C@@H](C)c1cccc(OC)c1
",3.4936,0.8337804828990001,2.520519435258356
"CCCNC(=O)c1cccc(NCc2ccccc2C)c1
",3.74692,0.82241371597,1.6642336204321708
"O=C(OCCCS(=O)(=O)c1ccc(Cl)cc1)c1cc[n+]([O-])cc1
",1.9942,0.34384666979,2.3662368883584506
"COc1cc(CC(=O)Nc2ccc3[nH]ncc3c2)cc(OC)c1OC
",2.7699,0.715853568551,2.1089116912145616
"Cc1nc2ccccc2n1CCNC(=O)CNC(=O)c1ccc(F)c(F)c1
",2.16912,0.698622958874,2.072913613659884
"Cn1nc([C@H]2CC[NH2+]C2)c2cccnc21
",0.019,0.730092132501,4.217501224688311
"CC(C)C[C@H](C)[NH2+]Cc1nnc(-c2ccccc2Br)o1
",2.9971,0.8711774225059999,3.6600611740031033
"O=C(NC1(C(=O)[O-])CCCCC1)c1ccncc1Cl
",0.9176,0.906324692993,2.781709901434532
"Cc1c(C(=O)O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3
",2.60232,0.520757330618,2.9249639412963813
"Cn1c(CNc2ccccc2OCC(F)F)nnc1-c1ccccc1
",3.7381,0.688974083828,2.244612774638181
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)c(F)c1
",2.066,0.62110285747,3.165139635277983
"C[C@H](C(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1)n1cncn1
",2.2257,0.8521337818510001,3.116947692464275
"COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1C(=O)[O-]
",2.1294,0.6508263004899999,2.44730063615785
"C[C@H](Sc1ccccc1)C(=O)N1CCOC[C@H]1C
",2.4145,0.786175201757,2.8581824121648403
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cn[nH]c1
",2.3124,0.913373874102,3.0946593951390824
"Cc1ccc2ncc(C(=O)N[C@H]3CCOC3)n2c1
",1.16142,0.8743440288490001,2.929625893360978
"ClC1(Cl)C[C@H]1CSCCN1CCOCC1
",2.2456,0.562670826886,3.2296548710419573
"CCc1ccc(CC)c(NC(=O)C(=O)NCc2ccc(N(C)C)cc2)c1
",3.1323,0.774078775911,2.091952566386737
"C[C@H](Sc1nnc(-c2cccs2)o1)C(=O)NCC(F)(F)F
",2.9572,0.8417536348010001,2.9321021290173106
"CCOC(=O)c1cc(S(=O)(=O)NCc2ccc[nH]2)ccc1F
",1.809,0.798044184885,2.294444164248548
"CC(C)C[NH+]1CCC(NC(=O)N(Cc2ccoc2)C2CCCCC2)CC1
",2.8272,0.811947636709,3.6520067202328907
"CC[NH2+][C@@H](c1cccc(OC(C)C)c1)[C@H](C)CC
",3.1443,0.779401550782,3.821352233939705
"CC(C)(C)[C@H](NC(=O)CSCC(F)(F)F)C(N)=O
",1.2981,0.8089410390039999,3.1385677276805044
"COc1cccc([C@H](C)N2CCN(C3=[NH+]C[C@@H](C)S3)CC2)c1
",0.9457,0.911053144408,3.9065923472381567
"C[C@H](C(=O)N(C)C1CCCCC1)[NH+]1CC[C@H](COCc2ccccc2)C1
",2.2876,0.8119191271420001,4.092188862071609
"CC[C@H](NC(=O)N[C@H]1CCc2c(O)cccc21)c1ccncc1
",3.225,0.798733076186,3.0745629088793813
"Cc1cc(C)n2nc(SCC(=O)N3CCN(Cc4ccccc4C)CC3)nc2n1
",2.48606,0.6017328234679999,2.3664106119753505
"Nc1nc2ncc3c(n2n1)C[C@@H](c1ccccc1)CC3=O
",1.6192,0.737449937916,2.991670020481415
"CN(C)N(C(=O)[C@]1(C)CC1(Cl)Cl)[C@H]1CCS(=O)(=O)C1
",1.0626,0.581680689442,3.9682302962132807
"CCc1nn2c(c1-c1cccc(OC)c1)NC(=O)[C@@H]2CC(=O)Nc1ccc(C(C)=O)cc1
",3.8457,0.5349653846419999,3.0935848133152963
"C[NH2+][C@H](C=C(C)C)c1ccc(Br)cc1
",2.6496,0.796668069186,3.822756935963724
"O=C(CN1CCC2=NN=C[C@H]2C1)NCc1ccccc1F
",1.2042,0.915987651868,3.278669011654176
"Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2)CCC3)cc1Cl
",5.27254,0.527630814472,2.40514653577023
"O=C([O-])COCC[NH+]1CCCC1
",-2.5684,0.490617269801,5.310881380412362
"CCOc1ccc(F)c(C(=O)OCC(C)(C)C2OCC(C)(C)CO2)c1F
",3.9456,0.684005598063,2.9710325663867376
"C[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc(C(C)(C)C)cc1
",2.3755,0.884237857588,4.348430777670927
"O=C(NCC1CCC1)c1ccc(COc2cccc(Cl)c2)o1
",4.0419,0.842133065385,2.019813467076867
"O=C(NNC(=O)c1c(F)cccc1Cl)c1ccccc1F
",2.693,0.834322546214,1.858897731838004
"CCCNC(=O)C1(NCc2cnn(-c3ccccc3)n2)CCCCC1
",2.5860000000000003,0.809826449871,2.6292276323831767
"NNC(=O)Cc1nnc(-c2ccc(Cl)cc2)o1
",0.9224,0.488476288909,2.150654081840557
"O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br
",3.8076,0.349238357754,2.525652208051248
"Cn1ccc(C(=O)Nc2nnc(-c3ccco3)o2)n1
",1.3154,0.7695067032189999,2.484104328139903
"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(Cl)ccc2OC)C1
",1.8137,0.928559825183,3.8650749068079344
"O=C([O-])[C@H]1C[C@@H](C(=O)N2CCCC2)C[NH+](Cc2cccnc2)C1
",-1.5251,0.774637636901,4.545078082644718
"CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC)c4ccccc34)[C@H]2C1
",3.73024,0.7261375184209999,3.7325033155571252
"COc1cccc(C(=O)Oc2c(CN3CC[NH+](C)CC3)cc(Cl)c3cccnc23)c1
",2.4463,0.5012318856069999,3.2058203654752218
"CCCCCNC(=O)C1CCN(C(=O)NCC(F)(F)F)CC1
",2.2767,0.738228792744,2.1181502802636807
"CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
",4.9198,0.57428895457,2.074081278246153
"CNC(=O)NCC(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",1.0004,0.709158938734,3.1404539053775107
"C[NH2+][C@@H](Cc1cc(C)ccc1C)c1cncc(Br)c1
",2.93794,0.913759720499,3.5598974426006254
"CCc1noc(C)c1NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.57792,0.894278698533,2.4228045605916257
"N#Cc1cc(C(=O)c2ccccc2)[nH]c1N1CCN(c2ccccc2)CC1
",3.4439800000000003,0.712226130498,2.331237159501118
"COc1cc(OC)cc([C@H]2CC[NH+](Cc3cccnc3)C2)c1
",1.6712,0.919627327673,3.996938363721674
"CCCCn1nc(C(=O)Nc2ccc(N3CCOCC3)nc2)ccc1=O
",1.5273,0.8511832897939999,2.250779643309814
"CC(C)C[C@H](CNC(=O)[C@H]1CCCCC[C@H]1[NH3+])CC(=O)[O-]
",0.0957,0.669659028194,4.336008466724328
"COc1ccc(C[C@@H]2CCC(=O)O2)c(OC)c1
",1.9519,0.753663340042,2.6653802296829934
"CN(Cc1cnc(Cl)s1)C1CC[NH+](C)CC1
",0.9054,0.885219191676,4.19520078304064
"Fc1ccc(C2=C[C@@H](c3nnco3)N=N2)cc1
",2.7567,0.791894184514,3.616944114298376
"Cc1ccc(N)cc1S[C@H]1CCOC2(CCC2)C1
",3.77102,0.800488140161,3.787405278237872
"CC(=O)c1ccc(N2CCN(Cc3ccc(C)s3)CC2)cc1
",3.58132,0.786128072741,1.9452750055384056
"CCCCn1c([S@@](=O)Cc2nc3ccccc3s2)n[nH]c1=O
",2.289,0.750061312598,3.303171483051172
"CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
",4.442,0.384663120756,2.367194050088244
"CCCc1cc(NC(=O)C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n(C)n1
",2.9027,0.786044717878,3.21634567485067
"CC(=O)NNC(=O)CSc1nnc2c(C)cc3cc(C)c(C)cc3n12
",2.06716,0.55575412944,2.5578860187853376
"COc1ccc2cc(CNC(=O)[C@H](C)NS(=O)(=O)c3cccc(Cl)c3)ccc2c1
",3.485,0.584965424859,2.4810722659448565
"CCCc1cc(=O)c2c(=O)n(-c3nc(C)cc(C)n3)[nH]c2[nH]1
",1.36644,0.771205301694,2.956599019229632
"COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
",2.7523,0.34466885742700004,2.9117893138068744
"CCN(CC)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",3.70782,0.909707558734,2.4089576787876066
"Cc1nc(CN2C(=O)C(=O)c3cc(F)ccc32)sc1C
",2.62854,0.796324423267,2.359399431755074
"[NH3+]C[C@H]1CC[C@H](C(=O)NCC[NH+]2CCCCCC2)O1
",-1.649,0.59474639284,5.195570680828665
"Cc1c(N)cccc1S(=O)(=O)N[C@H]1CCC[C@@H](C)C1
",2.4342200000000003,0.83619468118,2.9260209766866527
"Cc1ccc([C@@H](C)Nc2c(N)cccc2Cl)cc1F
",4.54282,0.7733882829809999,2.535835150538551
"O=[N+]([O-])c1ccc(N2CCc3nc(-c4ccccc4)ncc3C2)cc1
",3.6145,0.527176090614,2.155180846292554
"Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N=C3[O-])c2C)cc1
",1.95946,0.675859974034,2.9293943424515567
"CC[C@@H]1CN(C(=O)Nc2ccc(F)cc2OCC(F)F)CCS1
",3.8289,0.851932438824,3.2121075073547316
"CN(Cc1ccccc1F)C(=O)C(=O)Nc1ccccc1-c1ccccc1
",4.0898,0.684381392046,1.9678296581417167
"COCCNS(=O)(=O)c1cc(OC)c(C)cc1OC
",0.93692,0.767296265061,2.0338887625290423
"Cc1ccc2ncc(C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)n2c1
",2.36332,0.7999695470020001,2.4450739786515587
"Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
",3.2842,0.676475368445,2.0324956802442
"CCOC(=O)C1=C(CN2CCc3c(F)ccc(F)c3C2)NC(=O)N[C@H]1C
",1.8414,0.804507872394,3.1516248680753267
"Cc1cccc([C@H](C(=O)NCCn2cccc2)N(C)C)c1
",2.21562,0.885772185346,2.724937043372389
"O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1
",4.0746,0.466845884212,2.2254628767610924
"Cc1cccc([C@@H](CNC(=O)N(C)C[C@H](C)O)N2CCOCC2)c1
",1.39052,0.833255449673,3.053133645771779
"CO[C@H]1CC[C@H]2OCCN(c3cncc(C(N)=O)n3)[C@@H]2C1
",0.3482,0.8835412277050001,3.803824377655502
"CSCC[C@@H](C)NC(=O)C(=O)Nc1cc(C)ccc1C
",2.49974,0.8194406914489999,2.547403481695412
"CCn1ccnc1S(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1
",0.701,0.8262621903470001,3.7648877780346
"C[C@H](Sc1ccccc1)C(=O)NCCNC(=O)c1cccnc1
",2.1084,0.6051616561640001,2.365219766970116
"O=C(CN1C(=O)COc2ccc(Cl)cc21)NOCc1ccccc1
",2.3134,0.844830902816,2.2106374862642646
"c1ccc2[nH]c(CSc3nc4ncccc4[nH]3)nc2c1
",3.1265,0.558506702654,2.3503073338529763
"COc1ccc(Br)c(C(=O)N2CCN([C@H](C)C(N)=O)CC2)c1
",1.0893,0.872530909951,2.4990856588753463
"C[C@H](N[C@@H](C)c1nc2c(s1)CCCC2)C(=O)NCc1ccco1
",2.9704,0.8444364265559999,3.254879692096164
"C[C@@H]([C@@H](C)[NH+](C)C[C@H]1CC=CCC1)S(C)(=O)=O
",0.679,0.751465575897,5.068941972459659
"O=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1cccc(C(F)(F)F)c1
",3.3798,0.83064577325,2.5284229449984044
"C[C@@]1(NC(=O)CNC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)CCS(=O)(=O)C1
",-2.9716,0.51991110658,4.402314481577328
"C[C@@H](O)CN1CC(=O)N2CCC[C@@H]2C1=O
",-0.7996,0.6817514601289999,3.2695760568585337
"C[NH+](CCC/[NH+]=C(/N)N[C@H]1CCOc2ccccc21)C1CCCCC1
",-0.2674,0.33698068967100003,4.724199106252129
"C[C@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc(COC(C)(C)C)cc2)C1
",3.4447,0.8350712750120001,3.0040813445215147
"O=C([O-])c1cccn(C[C@H]2Cc3ccccc3S2)c1=O
",0.9288,0.854330059636,3.4523986233958173
"Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1
",4.60994,0.217664670622,3.7646296725169055
"CC(C)c1ccc(N[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
",1.4729,0.8083382434020001,2.782233328075023
"O=C([O-])c1ccc(NC2CC2)c(F)c1F
",0.9026,0.821719293589,2.7679285034193013
"O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)c1cnc2c(cnn2C2CCCC2)c1
",4.4141,0.632271226301,3.1850279221598843
"O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)N[C@@H](CCO)C1CC1
",2.5307,0.553190597574,2.841099727788775
"CC(C)[C@H](CO)NC(=O)C[C@@H](C)O
",-0.1096,0.582442545067,3.092673375424861
"[NH3+][C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(O)cc3)N2C1=O
",-0.1852,0.741258600819,3.684423074575864
"O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccc(F)cc1
",4.7532,0.409663630208,2.06315678897856
"CCN1C(=O)/C(=C\c2ccoc2)SC1=S
",2.5007,0.585583403609,2.63471004188084
"Cc1ccc(OCc2nc(Cn3cc(Cl)c(=O)[nH]c3=O)cs2)cc1
",2.58222,0.7535888803149999,2.366859048333909
"Cc1cccc(NC(=O)CCNC(=O)N2CCC[C@@H]3CCC[C@H]32)n1
",2.69272,0.8873201393619999,2.9735839727322926
"Cc1nn(-c2ccc(F)cc2F)c(C)c1[C@@H](C)[NH3+]
",2.07024,0.877219910744,3.2951752276805037
"CN(C)c1cc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)ccn1
",3.9359,0.662756206269,2.3755228911564163
"C[C@H](CC1CCCC1)C(=O)NCCc1nc2ccccc2s1
",4.1714,0.834888573023,2.6790216204138084
"CCCN(CCO)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1
",3.04678,0.692153762383,2.0930779861295186
"COc1ccccc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)CCC1CCCC1
",5.3827,0.627059119744,2.7688879789891137
"Cc1cccc(Oc2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3cccs3)cc2)c1
",4.1543199999999985,0.582429425655,2.495067967091273
"CCN(C(=O)[C@H](C)Nc1ccc(C)cc1OC)[C@@H]1CCS(=O)(=O)C1
",1.83962,0.8491930938719999,3.1104167898148765
"CC[C@@H](C)[C@@H](C[NH3+])N1CCc2ccccc2C1
",1.7013,0.8496207842419999,3.50321043452932
"CC(=O)c1ccc2c3c(ccc(N)c13)CC2
",2.7232,0.579009893517,2.3920653984252556
"CC(=O)c1ccc(SC(F)F)cc1
",3.2039,0.544390201834,1.9385720577011352
"CC1(C)CCC[C@@H]1NS(=O)(=O)C[C@H]1CCCC[NH2+]1
",0.6004,0.803873585782,4.762315317142217
"COCc1cccc(NS(=O)(=O)c2ccc(OC)c(C)c2)c1
",2.95082,0.8799514335690001,1.837428023012734
"COC(=O)c1ccn(C(=O)c2ccccc2C)n1
",1.66662,0.759938821886,2.149336656761145
"COc1cc(OC)c(CNn2c(C)ccc2C)c(OC)c1
",2.8744400000000003,0.8813739790520001,2.4759157689732842
"COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2C2CCCCC2)cc1
",2.8672,0.519395112181,2.6244892363581003
"CCC[NH2+][C@H](c1ccccc1F)c1cc(C)c(F)cc1F
",3.4751199999999995,0.85030727603,3.5951562404231465
"CCCOc1ccc(/C=N/c2c(C)n[nH]c2C)cc1OCC
",3.96464,0.760152972235,2.5191382455242253
"CC[C@H](c1cc(Cl)c(Cl)cc1[N+](=O)[O-])[C@H](C)[NH2+]C
",2.9769,0.663043804382,4.064274315505555
"C[C@@H](c1ccon1)N(C)C(=O)c1cn(Cc2ccccc2F)nn1
",2.2867,0.718884023515,3.0720627979863
"CCS(=O)(=O)CCn1ccc(NC(=O)c2cc(C#N)cn2C)n1
",0.78028,0.852465111141,2.855829882863944
"NC(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
",4.1151,0.66497127937,1.8797998136265883
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cccc(OC3CCCC3)c2)C1
",2.1618,0.839879692549,2.883202844474116
"Cc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1
",0.87344,0.895093754616,2.1319595385898293
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)Cc1c[nH]c2c(C)cccc12
",4.56044,0.594169520264,2.1355745772226378
"O=C(OCCOc1ccc(Br)cc1)c1cc[n+]([O-])cc1
",2.3183,0.363812799787,2.214338467456216
"CCN(CC)S(=O)(=O)c1cc(NC(=O)/C=C/c2ccco2)ccc1C
",3.27042,0.7540333533720001,2.2885682930328297
"COc1ccc2nc(C)c(C(=O)NC[C@@H]3CCN(c4ccccc4)C3)cc2c1
",3.80812,0.714286052037,2.5265054873768933
"c1cc(C[NH+]2CC[C@]3(CCOC3)C2)co1
",0.4749,0.780512520953,5.553179465488962
"CC1=C(C(=O)N(Cc2ccsc2)CC(C)C)[C@@H](C)NC(=O)N1
",2.708,0.871722779301,3.1451033511830384
"COc1ccc(O)c(C[NH+]2CC[C@@]3(CCC[NH+](CCc4ccccc4)C3)C2)c1
",1.0972,0.709272583625,5.377487864362578
"CNC(=O)c1cccc(CNC(=O)CO[C@H]2CCCC[C@H]2C)c1
",2.2577,0.847092023921,2.778392161165556
"Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
",3.12746,0.664471509724,2.223601670340047
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)C(C)(C)C
",1.7724,0.728014456874,4.026722417644678
"C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2cccs2)nc2ccccc12
",5.3664,0.602185565179,2.9235652811730968
"C#CCN(CC(=O)[O-])C(=O)NCc1ccnc(C)n1
",-1.32028,0.7002240645059999,3.271807227548185
"CCOC(=O)[C@H]1C(C)=NC(CCC(=O)Nc2ccc(F)cc2F)=C1C
",3.6113,0.776830894668,3.096773085376543
"CC(C)(C)c1csc(C[NH2+]C[C@@H]2CCC[C@H]2O)n1
",1.665,0.880493688943,4.389291624834524
"CCc1cc(=O)n2nc(N3CCCC[C@H]3c3cn[nH]c3)sc2n1
",2.1681,0.798607251834,3.4526901458449717
"Cc1c(C[NH2+]CCc2ccc(O)cc2)cnn1C
",0.74022,0.7775720774959999,3.2535719870778865
"Fc1cnc(Cl)nc1Oc1cncc(Cl)c1
",3.1098,0.7681472889480001,2.592268475348332
"c1ccc2c(c1)nnn2C[NH2+]Cn1nnc2ccccc21
",0.3546,0.598159257462,3.0261227413112906
"N#CCc1ccc(NC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1
",4.41328,0.514010212769,2.1400556907519945
"Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)Nc1ccccn1
",2.47636,0.7787967089069999,2.4448371893539
"O=S1(=O)CCN2C=CC=C(/C([O-])=N/c3ccc(F)c(C(F)(F)F)c3)C2=N1
",1.7324,0.442185459309,3.6181768350757952
"Cc1cnc(Cl)nc1N1CCCC[C@@H]1C
",2.8172200000000003,0.684105624735,2.9017186073056926
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccc2c(c1O)OC(C)(C)C2
",2.3838,0.910175918963,2.8442743432014708
"O=C(N/N=C/c1ccoc1)c1ccncc1
",1.4385,0.628142032593,2.337793974530001
"CCc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)CC1=O
",3.1494,0.689858980131,2.929624282375672
"Cc1cnc(C)c(N2CCN(C[C@]3(O)CC[NH2+]C3)CC2)n1
",-1.08636,0.779866887764,4.000615152889989
"O=C(CCCCO)N1CCC[C@H](CO)C1
",0.3799,0.666089022677,2.4947438820309693
"CCN(c1ccc([C@@H](C)[NH2+]C)cc1)C(C)C
",2.1755,0.810170692262,3.5697839255163486
"COc1cc(/C=C/C(=O)NCc2cccs2)ccc1OC(F)F
",3.6877,0.761373984922,2.2022306605478
"CCC(CC)NC(=O)NC[C@](O)(c1ccccc1)C1CC1
",2.772,0.7187078560469999,2.892487805409884
"Cc1c(Br)ccc(OC(C)C)c1C
",3.85314,0.741704250034,2.0198628269319023
"C[C@@H]1CC(=O)NCCN1c1ccc(C#N)cn1
",0.66808,0.7831994853030001,3.000284075836838
"O=C(c1cc[n+]([O-])cc1)N1CCC[C@](CO)(Cc2ccccc2)C1
",1.7774,0.6927479769660001,2.979345239457873
"CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-n2cncn2)cc1
",1.6232,0.65037479677,2.9091200378053053
"C=CCn1c(N2CC[NH+](CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
",-0.4431,0.575893311134,3.5080843839864704
"COc1ccc2nc(N3CCC[C@H]3C(=O)NCCCc3ccccc3)nc(C)c2c1
",3.66462,0.592531943286,2.6566609232861964
"Nn1c(Cc2ccc(F)c(F)c2)nnc1SCC(=O)[O-]
",-0.2971,0.622392243019,2.7899367744124164
"CC(C)N(C[C@H]1CC[NH+](Cc2ccccc2)C1)C(=O)[C@H](C)[NH3+]
",-0.0412,0.78370060302,4.859574896251199
"Cn1c(=O)cc(N2CCC[C@H](O)C2)[nH]c1=O
",-0.9653,0.676737231553,3.1564463015124464
"CCN(CC)C(=O)N1CCC(C(=O)[n+]2ccccc2NC(C)C)CC1
",2.6084,0.8307978276960001,2.9342746475478787
"CC(C)CCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.7364,0.744813532061,2.3712290240853267
"CC(C)Oc1ncnc(N2C[C@@H](C)[C@H](C)C2)c1N
",1.9382,0.8928830648270001,3.4497412449287146
"O=C(NNc1ccc(F)cc1F)c1cccs1
",2.7832,0.821908175429,2.044592543379018
"C/[NH+]=C(/NCCOc1cccnc1)N[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",-0.4805,0.403677216499,4.395573187539823
"C[C@@H]([NH2+]CC(=O)N(C)Cc1ccccc1F)C(C)(C)C
",1.7821,0.883761905804,3.5008075455560785
"N#CCSCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-]
",-0.05342,0.7470341035349999,3.3509210641129936
"Fc1cccc(F)c1COCC[C@@H]1CCC[NH2+]C1
",1.8449,0.804619784137,3.8446463075621606
"Cc1ccc(NC(=O)[C@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
",4.38542,0.7379549866859999,2.735483186603533
"N#CCN1CCN(C(=O)c2cnc(-c3ccoc3)s2)CC1
",1.68448,0.813127538651,2.695847403534314
"C#Cc1cccc(NC(=O)C[NH+](C)Cc2nnnn2CCC)c1
",-0.2822,0.7131642918559999,3.851696335017453
"CC(C)C[C@@H](NC(=O)NC(C)(C)C)C(=O)N1CCc2nnc(-c3ccccn3)n2CC1
",2.2372,0.763229297346,3.070139690443044
"O=C(c1ccc2[nH]cnc2c1)N1CC[NH+](CC2CC2)CC1
",0.3136,0.8725244679709999,3.634721047922712
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2coc(-c3ccc(F)cc3)n2)C1
",1.388,0.735834657965,3.8696844908010717
"O=C1CCCN1[C@H]1CCC[NH+](Cc2ccc(OC(F)F)c(Cl)c2)C1
",2.1111,0.876819198761,4.221847527719507
"CO[C@H](C)c1noc([C@@H]([NH3+])CCSC)n1
",0.8131,0.7979369541689999,4.494329152543337
"Cc1nccc(N[C@H](C)CCC[NH3+])n1
",0.60752,0.7365765582770001,3.6951505205168216
"COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2(NC=O)CCCCC2)c1
",1.6472,0.592874125642,2.523667951002123
"CC[C@@H]1CCCN(C(=O)c2ccccc2COC)C1
",3.0952,0.822831624259,2.3740212452131075
"CC1=NNc2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1
",2.0532,0.7256160399580001,3.027454489463661
"Cc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C(=O)c1cccnc1)C1CCCCC1)C=2
",0.50222,0.862418846301,3.8037943762657815
"CC(C)(O)CCc1ccc(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)cc1
",1.2999,0.7970382286480001,3.835857604185952
"Nc1nc(Nc2ccc(C(=O)[O-])cc2)ccc1[N+](=O)[O-]
",0.6791,0.628181991676,2.6021602709159115
"Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(C)cc2Cl)cc1
",4.65574,0.7364735725329999,2.31854761813279
"COc1ccc(NC(C)=O)c(NC(=O)CCc2cnn(-c3ccccc3)c2)c1
",3.4106,0.646431765176,2.092449467739586
"O=C(NCc1cccc(Br)c1)C1CCN(c2ccc(N3CCOCC3)nn2)CC1
",2.6085,0.7380323271979999,2.262734242788193
"COc1ccc([C@@H](C#N)NC(=O)c2ccc3cc[nH]c3c2)c(OC)c1
",3.17978,0.7386798725589999,2.7945640579085684
"CN(Cc1csc(-c2ccccc2)n1)C(=O)C[C@@H]1C=CS(=O)(=O)C1
",2.7169,0.8162326962190001,3.0711526169908243
"Cc1ccccc1NC(=O)CSc1cc(N2CCOCC2)ncn1
",2.35242,0.6639708693190001,2.160223353440569
"Cc1cc(NC(=O)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2ncccc2c1
",2.63532,0.756800868305,3.3361252216196906
"CCSCC[C@H](C)N(C)C(=O)c1cc[n+]([O-])cc1
",1.9237,0.452402171502,3.3908761107260306
"O=C(C[NH+]1CCNC(=O)C1)NCCOc1ccc(C(F)(F)F)cc1
",-0.7849,0.618937466,3.7723521780092617
"CCC(C)(C)C1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1
",3.1101,0.917041775958,2.4155402802636807
"C[C@H]1CN(C(=O)[C@@H]2CC[NH2+][C@@H]2C)[C@@H](C)CO1
",-0.406,0.686765519995,4.938570928904499
"CCOc1ccc(S(=O)(=O)NCC2CCN(c3nsc4ccccc34)CC2)cc1C
",4.19832,0.566884794545,2.4119028341693185
"COc1ccc(-c2nnc(/C=C/c3cccs3)o2)cc1
",3.9771,0.701565649193,2.3005966298112543
"C[NH+](CCn1c(=O)oc2cccnc21)Cc1cccc(C#N)c1
",0.57608,0.761944823558,3.8377561306064782
"CC(C)C[C@H](CCO)CNC(=O)N1CCn2c(nnc2-c2ccccc2)C1
",2.515,0.782249264845,2.9992028589312074
"Cc1ccc(Cl)cc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1
",2.88032,0.5530201448040001,5.521300814619905
"C[C@H]1CCCCN1C(=O)c1ccncc1C#CC[NH3+]
",0.6896,0.766636791181,3.492613552905415
"Cc1c(C)n(-c2ccccn2)c2ncnc(NC3CCCCC3)c12
",4.17694,0.755415306815,2.4357281886054025
"COc1ccccc1CN(C(=O)c1cc(F)c(F)c(F)c1F)C1CC1
",4.0564,0.444112341361,2.2655184307467793
"CCCC1CCC(NC(=O)C(=O)Nc2cnc3c(c2)c(C)nn3C)CC1
",2.6903200000000003,0.820008798091,2.4462151585890552
"Cc1ccc(C(=O)NCC(=O)NCc2ccccc2F)cc1C
",2.48874,0.889752606182,1.7203397729738352
"Cc1cc(C)c(C(=O)N[C@H](C)c2ccc(NC(=O)c3ccncc3)cc2)c(=O)[nH]1
",3.13004,0.614226154984,2.6470876505602408
"COc1ccc(CCC(=O)N[C@H](C)c2cn(C)nc2C)cc1Br
",3.30962,0.822030357048,2.6402560307063787
"CC(C)n1ccc(C[NH2+][C@@H]2CCOC2)n1
",0.3163,0.795240583647,4.389293792585529
"CCN(CC)C(=O)CN(C)Cc1nc(N)c2c3c(sc2n1)CCCCC3
",2.8426,0.780343240287,2.6147057802961164
"O=S(=O)(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(F)cc1
",1.524,0.838742876682,3.5999860421334584
"c1ccc(C[NH+]2CCC(Cc3noc(C4CC4)n3)CC2)cc1
",1.9846,0.922620367758,3.5350959015654557
"Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(N)=O)o2)cs1
",2.74042,0.741396953143,2.250563573220788
"CCOC(=O)N1CCN(c2ncnc(Nc3ccccc3)c2[N+](=O)[O-])CC1
",2.4069,0.628717546945,2.212994693106751
"NC(=O)c1ccc(N2CCN(C(=O)CCC3CCCCC3)CC2)nn1
",1.5846,0.88240136656,2.2904512361766423
"[NH3+]C[C@@H]1CCCCC[C@H]1[NH+]1CCCC1
",-0.1441,0.597210504164,5.55450551248972
"CN(C)C(=O)C[C@@H](C[NH3+])N1CCOc2ccccc2C1
",-0.0302,0.865877177843,3.3954784816954118
"O=C(c1cccnc1OCC(F)F)N1CCO[C@@H](c2cccc(F)c2)C1
",3.0783,0.806298221443,2.9370552215056804
"Cc1cc(C)cc(C[C@H]([NH3+])[C@H]2CSCCS2)c1
",2.30504,0.912231135703,4.179398896067782
"Nc1nnnn1-c1cccc([N+](=O)[O-])c1
",0.1527,0.566646851622,2.421232019902817
"CC[C@H](C)CN(CC)C(=O)Cc1csc(N)n1
",2.1624,0.849950261473,2.949767311622791
"CC(=O)Nc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
",2.2419,0.886307255008,1.8612143127484837
"COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)c1c[nH]c3ccccc13)C2
",2.2944,0.649816806929,2.323877896498056
"CCC(=O)Nc1cc(NC(=O)CNc2cc(Cl)ccc2C)ccc1C
",4.35594,0.687243858924,1.8853201324977125
"Cc1ccc([C@@H]2Nc3ccc(O)cc3[C@H]3C=CC[C@H]32)s1
",4.58862,0.566295726308,3.641464112296468
"CCc1[nH+]ccn1[C@H]1CCCN(C(=O)c2ccc3c(c2)COC3)C1
",2.3721,0.8699064511679999,3.8325578529313535
"CC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1
",2.6094,0.696501724637,2.4467121930056184
"COc1ccc(NC(=O)NC[C@@H](O)c2cccs2)cc1OC
",2.6204,0.7612678611049999,2.450893673763684
"O=C(NCCNC(=O)c1cccnc1)NC[C@H]1CCC[C@@H]1O
",0.2716,0.579899467544,2.9051176219634325
"O=C(c1ccccc1Cl)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
",4.2361,0.728436249384,2.44095213864564
"O=C([C@@H]1Cc2ccccc2O1)N(CC1=C[C@@H]2N=CC=C2C=C1)C1CC1
",2.8567,0.844418099803,4.073792151562983
"COc1cc([C@@H]2CC(=O)N3CN(c4ccc(Cl)cc4)CSC3=C2C#N)ccc1O
",4.2736800000000015,0.7554562289129999,3.117420900508128
"COC(=O)c1c[nH]c(=O)c(C#N)c1N
",-0.38462,0.612129996062,2.6890577166692697
"Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccco2)N2c4ccccc4C=C[C@H]32)c(C)c1
",4.1691400000000005,0.435834305785,3.7698409204689423
"C[C@H](CS)COCCc1cccs1
",2.8731,0.563708701359,3.08909874608411
"O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)N1CCN(CCO)CC1
",0.8594,0.7811176487870001,2.175237597571769
"Cc1cnc(-c2cccc(NC(=O)NCCCC[NH+]3CCC[C@@H](C)C3)c2)o1
",2.86652,0.650582682066,4.124524622219093
"C[C@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)n1nnc(-c2ccccc2)n1
",0.9173,0.858005475008,3.1230444821225696
"C[C@H]1CCN(CN2CCCCC2=O)c2ccccc2S1
",3.3473,0.818840731155,2.973188097080026
"O=C1CCCCN1C[NH+]1CCC[C@H]1C1CCC1
",0.8038,0.78408335809,4.566092243791487
"O=[N+]([O-])c1cccc([C@@H](O)C[NH+]2CCCN(c3ccc(Cl)c(Cl)c3)CC2)c1
",2.7302,0.583632794401,3.961199521004517
"Cc1cncc(C(=O)N[C@@H](C)C(=O)N2CCOCC2)c1
",0.36712,0.885283890228,2.5824694157613455
"Cc1ccc([N+](=O)[O-])c(NCCCn2cccn2)c1
",2.60192,0.490600279263,2.204989969165544
"O=C(NC[C@@H]1Cc2cc(-c3cnccn3)ccc2O1)C1(c2ccc(Cl)cc2)CC1
",3.9485,0.673917531754,2.953113047385638
"Cc1ccc(C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)nc1
",0.70672,0.8956903706460001,4.151385120700802
"CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(N(C)C)cc1C(F)(F)F
",5.0367,0.6428635108780001,2.347068471817084
"CC1CCN([C@H](CNS(=O)(=O)c2ccc(F)c(F)c2F)c2cccs2)CC1
",3.9169,0.6997153779090001,2.9186124173727648
"CC[C@H](CC#N)[NH+]1CCC(OCCC[NH3+])CC1
",-0.62542,0.607889171835,5.418162921990684
"C=CCN(Cc1cccs1)C(=O)c1cc(Cl)c[nH]1
",3.5580000000000003,0.815404702981,2.6111946115122766
"C[C@H]1CCCN(C(=S)SCC(=O)c2cc(Br)cc(Br)c2[O-])C1
",4.2179,0.473797235779,3.5831310434907317
"COc1ccc(-c2nnc(NC(=O)C(c3ccccc3)c3ccccc3)o2)cc1OC
",4.5244,0.4565269298120001,2.158223703602397
"CCN(CC)c1ccc([C@H]2Nc3c(C(=O)N(C)C)cccc3[C@H]3C=CC[C@H]32)cc1
",5.0611,0.6965979043539999,3.508477817581332
"C[NH+](Cc1ccc(-c2nc(-c3ccccn3)cc(=O)[nH]2)cc1)Cc1cnccn1
",1.5038,0.530216144823,3.7547509788659235
"CCOc1ccc(NC(=O)Cc2cccc3ccccc23)c([N+](=O)[O-])c1
",4.3279,0.5077929396459999,1.9023373896715599
"Cc1cccc(O[C@H](C)C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCO3)c2)c1
",3.30982,0.7567033814949999,2.6892290896591184
"CCOc1cc(C(=O)Nc2ccc(OC(F)F)cc2)ccc1OC
",3.9476,0.802822387098,1.759985042795989
"CCOC(=O)/C=C(C)\N=N\C(N)=O
",0.9842,0.408844852553,3.299145632361768
"CCNC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
",3.6215,0.792980745065,2.439598690277643
"CCCN(CC(C)(C)C[NH3+])C(=O)Cc1ccc(O)cc1
",1.4414,0.8008455119769999,2.830000410776053
"C=C(C)COCC[NH2+][C@@H]1CCc2ccc(C)cc21
",2.13842,0.605954543184,4.016433429037971
"NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
",0.9784,0.912967329038,2.31428961151096
"O=C1c2ccccc2[C@]2(O)Nc3nc4nonc4nc3N[C@@]12O
",-0.4196,0.447510697203,4.3705503214667925
"COc1ccc2cc(CN[C@H](C)C(=O)NCc3ccccc3)ccc2c1
",3.6429,0.667275662972,2.2723288680753266
"Cc1ccc2nc(C)cc(C(=O)N3CCC(N4CCOC4=O)CC3)c2c1
",2.90844,0.825744168601,2.3578683668025384
"CS[C@H](C)C(=O)N[C@@H](C)c1csc(C(C)C)n1
",3.1952,0.881516982352,3.3494621652985495
"COc1ccccc1C[C@@H](C)CC(=O)N1CCC[C@@H](n2cncn2)C1
",2.7191,0.805878425976,3.1375652811730994
"Cc1ccc(CN(C)C(=O)N[C@H]2CC(=O)N(C3CC3)C2)s1
",1.96122,0.929406630859,2.9699522616433054
"O=C1c2nccnc2C(=O)N1c1ccccn1
",0.6722,0.6797462740449999,2.4313193290933044
"Cn1cc[nH+]c1[C@]1(C)CCCCC[NH2+]1
",0.1918,0.680740614017,5.620064041226882
"CC[C@H](C#N)OC(=O)c1cnn(Cc2ccccc2)c1
",2.39038,0.781824192746,2.7657557084160587
"Cc1cc(C)cc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1
",1.98884,0.69446327005,3.6894849213749032
"CCOC(=O)N1CCC([NH2+][C@H]2C(C)=C(C)C(=O)N2[C@@H]2CCCc3ccccc32)CC1
",2.753,0.822513200363,4.0115530551102125
"Cc1cnc(C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)cn1
",2.37082,0.945496778421,2.64445473200508
"O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccccc1
",2.3505,0.8602162738019999,1.8663717088351088
"Cc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc(F)c3)n12
",1.59592,0.71386191925,2.5230353942756096
"COC[C@H](C)N1CCN(C(=O)[C@@]2(C)CCCN2C(=O)c2ccccc2)CC1
",1.8604,0.795749513499,3.165787172826379
"C#CCN(CC(=O)[O-])C(=O)Nc1cccc(C#N)c1
",-0.22472,0.7778644929359999,2.9617705411576534
"O=C(Nc1cccc(F)c1)[C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O
",4.3963,0.593537517748,2.4587038941084782
"Cc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C\c4ccccc4)C3=O)coc2c1
",4.136419999999998,0.5833892403450001,2.3713963940977614
"CC(C)c1ocnc1C(=O)N[C@H](CC(=O)[O-])c1ccccc1Cl
",2.0625,0.8752655737139999,3.4257966900470382
"C[NH+](CC1CCC(C[NH3+])CC1)CC1CC1
",-0.0406,0.659888714706,4.926715310602397
"COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1cccc(F)c1
",2.2009,0.633480323036,3.4507971277049685
"O=C(CO)[C@H](O)[C@@H](O)CO
",-2.7381,0.365960639595,3.472920334748893
"N#Cc1ccc(COC(=O)CCN2C(=O)CCC2=O)cc1
",1.14058,0.605671099023,2.117176084578194
"COc1ccc(N(C)C(=O)c2cc3ccc(C)cc3[nH]2)cc1OC
",3.77012,0.7710939100190001,2.1557990496846227
"COc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3OC)no2)cc1F
",4.2619,0.646099611969,2.681260109024274
"O=C(CSCc1ccccc1)NC(c1ccccc1)c1ccccc1
",4.8256,0.634359745013,1.7578624627878678
"Cc1csc(SCC[C@H]2CCC[C@]2(N)C#N)n1
",2.9549,0.8439182250020001,4.071843126837011
"C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1cc2ccccc2o1
",3.5078,0.7618536340350001,2.945391226767809
"CC(=O)N1CCC(C(=O)N2CCN(C(C)C)CC2)CC1
",0.7975,0.7640159494769999,2.0031404107760533
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NC[C@@H](O)c2ccco2)cc1
",1.92882,0.8451337663390001,3.0435623559293274
"CCOC(=O)N1CC[NH+]([C@H](C)Cc2ccc(F)cc2)CC1
",1.1137,0.914611922646,3.7082861959147615
"Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4cccc(Cl)c4)CC3)nn2)cc1
",3.26372,0.6865100757960001,2.195588880680944
"CSCc1cccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
",4.2286,0.630558695501,2.4106981429532595
"Cc1cc(Oc2ccc(Br)cc2F)c([C@H](C)[NH3+])cc1F
",4.13092,0.859794277703,3.18759578938772
"C[C@@H](O)[C@@H](C)[NH2+]CC(C)(C)NS(C)(=O)=O
",-1.3531,0.566141352572,4.593584170037378
"CC[C@H](NC(=O)c1nccn2ccnc12)c1ccc(C)cc1
",2.91882,0.79760777014,2.7888396149193024
"CN(CCN(C)S(=O)(=O)c1c(F)cccc1F)C(=O)OC(C)(C)C
",2.4522,0.8045660427410001,2.432707493816322
"C/C(=N/NC(=O)[C@@H]1COc2ccc(C(C)(C)C)cc2O1)c1cccc(Br)c1
",4.4268,0.5533147820709999,2.9028019558343026
"CCOC(=O)c1sc2nc(C[NH+]3CC[C@@H](C)[C@H](C)C3)nc(N)c2c1C
",1.81942,0.8154754718899999,4.553998515139106
"COc1cccc(CNC(=O)C(=O)NCC2CCN(C(=O)c3ccno3)CC2)c1
",0.968,0.708797251133,2.381688091122708
"COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)c1
",2.53422,0.840406970932,2.5818093404496882
"CCN([C@H](C)c1cccnc1)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
",2.9027,0.561076436402,2.886796014769517
"O=C(NCC(=O)N1CCc2ccccc2C1)NC1CC1
",1.0329,0.875832885113,2.009510127375244
"CC(=O)C[C@@H]1CCCCCN1C(=O)Cc1cccc(O)c1
",2.685,0.922938241198,2.59130992472832
"CNC(=O)[C@@H]1CCCN(C(=O)c2c(C)nn(CCCl)c2C)C1
",1.33694,0.858339263419,2.8952195050291927
"Cc1ccc(C(=O)NC2C[C@@H](C)C[C@H](C)C2)c(NN)c1
",2.83512,0.582659810974,2.996150539688593
"CC(C)c1nc(NC(=O)c2cccc3cc[nH]c23)n(C)n1
",2.6721,0.7725258424860001,2.646582603483017
"Cc1ccc(C(=O)Nc2cnn(C(C)(C)C)c2)cc1NC(=O)OC(C)(C)C
",4.54582,0.7914338780069999,2.3207490387610985
"C=CCOc1ccc2ccccc2c1C#N
",3.27628,0.714410127653,2.0867544954152226
"O=C(/C=C/c1ccco1)OCCN1CCOCC1
",1.1682,0.587783990765,2.252393945585529
"Cc1n[nH]c2ncc(NC(=O)C[C@H](O)c3ccc(Cl)cc3)cc12
",2.98192,0.6786941781,2.8789848557275133
"O=C(c1ccc2[nH]nnc2c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
",2.1196,0.530803161364,2.5887313959100897
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CC[C@@](O)(C(F)(F)F)C1
",2.45992,0.89682735063,3.3246925390133386
"COc1ccccc1/C=C1\SC(=S)N(CC(=O)Nc2cccc(O)c2)C1=O
",3.2407,0.583188014502,2.1622522776274953
"O=C(C1CCCC1)N(Cc1ccncc1)C1CC1
",2.7628,0.811067942232,2.0545101005481268
"Cc1nc(C)n(CC[C@H]2CCC[C@@]2([NH2+]C(C)C)C(=O)[O-])n1
",-0.45436,0.798841687154,4.751798556116884
"Cc1ncn(-c2cc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)ncn2)c1C
",3.28664,0.702810761911,2.458192261650975
"Brc1csc(SC2CCOCC2)n1
",3.1767,0.818429554591,3.107572948389393
"CC(C)[C@H]([NH3+])[C@@H](C)c1ccc(OC(F)(F)F)cc1
",2.9552,0.8811519365189999,3.5141813531487625
"CCN[C@@](C)(C#N)CSC[C@@H](C)CO
",1.23978,0.6800604038070001,3.867192759586724
"COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2N)cc1
",2.4284,0.403143430034,2.130754252371986
"O=C([O-])COc1ccc(Br)cc1/C=N/Nc1ncccc1[N+](=O)[O-]
",1.327,0.430693230069,2.820734755769582
"CS(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1
",2.407,0.6793558676829999,2.038255621585739
"Cc1ccc(-c2noc([C@H](C)NC(=O)c3ccc(F)cc3)n2)cc1
",3.67512,0.772872684056,2.3421444721944464
"Cn1ccnc(N[C@H]2C=C[C@H](C(=O)[O-])C2)c1=O
",-1.1132,0.7051236790250001,4.207670152205261
"Cc1ccc(-c2cnc(C3CC3)o2)cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl
",5.71402,0.533016101344,3.2929284233764826
"O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)C12CC3CC(CC(C3)C1)C2
",3.5962,0.441458328404,3.7032219850860457
"CSCCNC1=NN=C(c2ccc(CNC(C)=O)s2)CS1
",2.1437,0.78033667428,3.0336020819706304
"C[C@@H]1CCC[C@H](NC(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)C1
",3.388,0.829912071205,2.7641007652293474
"CC[C@H]([NH2+][C@@H](C)[C@H](O)c1ccc(OC)cc1)c1ccc2c(c1)CC(=O)N2C
",2.3507,0.788101582681,4.006217642138279
"N#CCc1noc(-c2ccncc2)n1
",1.19768,0.712397604625,2.527740623215591
"CC(=O)N(C)C1CC[NH+](Cc2nc(Cc3ccccc3C)no2)CC1
",0.99442,0.891998087758,3.5847264257757754
"CCSC[C@@H](C)N(C)C(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1
",2.1054,0.769628394831,3.3808923035319287
"CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)N1CCCCCC1
",3.3499,0.7684398276109999,2.2964949818590963
"Fc1ccc(NC(=S)Nc2ccccn2)cc1
",3.0296,0.790999650977,1.73443110303365
"CC[NH+](CC)[C@](C)(CC)[C@@H](O)Cc1ccc(Cl)cc1Cl
",2.9902,0.7853221222399999,4.189437822971348
"Cc1ccccc1NC(=O)C[C@H](C)[NH2+][C@H]1CCN(C(C)C)C1=O
",1.28482,0.83929947986,3.807507664124136
"Cc1ccc(-c2nc(CC(=O)N[C@@H](C)CN3CCOCC3)cs2)o1
",2.09092,0.868467988027,2.865842898320748
"COCc1ccc(S(=O)(=O)[C@H](C)C(=O)Nc2ccccc2C)cc1
",2.94232,0.863933841575,2.367997413370915
"COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C)nc3ccccc3c2=O)cc1
",3.94512,0.189540328197,2.1962036364912367
"C[C@H](NC(=O)NCC(C)(C)CCO)C(=O)N1CCc2ccccc21
",1.672,0.7466479127210001,2.9015044063779083
"CCc1cccc(S(=O)(=O)N[C@@](C)(C(=O)OC)C2CC2)c1
",1.869,0.819317937226,2.8325450429998806
"c1ccc2c3c(ccc2c1)CCCS3
",3.8781,0.601525303607,2.2253179483295007
"Cn1c(C(=O)Nc2cnc3n2CCCC3)cc2cccc(Cl)c21
",3.6168,0.760882938837,2.675214598148658
"Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1
",3.4387,0.8416330034720001,2.183717688435354
"CCCCN(C(=O)[C@@H](C)Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1
",2.8201,0.7506266937620001,3.135219576259201
"NC(=O)c1cnc(C[C@@H]2COCCN(c3ncccn3)C2)cn1
",0.061,0.87339028268,3.18018957179216
"C/C(=C/C(=O)N1CCN(CC(=O)NC(C)C)CC1)C(C)(C)C
",1.6476,0.810226754941,2.455350678141663
"CCCCC(=O)Nc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1
",4.4067,0.841669429218,2.3345889766517978
"Cn1cc([C@H]2CN(C(=O)c3c(O)cccc3O)CCO2)cn1
",1.045,0.8772515124179999,3.107283996344329
"CC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C#N
",0.3733800000000001,0.702197265263,4.004418114141464
"C[C@@H]1CCN(C(=O)C(=O)Nc2cc(F)ccc2Cl)C[C@H]1O
",1.6469,0.780898296579,3.0035248719063574
"Cc1ccc(N[C@@H]2CCN(CC(F)(F)F)C2=O)cc1-n1cnnn1
",1.54582,0.922282576241,3.155251833577574
"CN(Cc1cnn(C)c1)C(=O)C[NH2+][C@@H]1CCc2ncnn2C1
",-1.4516,0.7748801070460001,4.255123131402819
"COCCn1nc(C)c(NC(=O)N[C@H](c2nc(C)no2)C(C)C)c1C
",2.35656,0.794327094693,3.087935981304147
"CCC(CC)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)N2CCC(C)CC2)CC1
",1.2331,0.764518710849,3.907259323818409
"CC[C@@H](CNC(=O)N1CCC(N(CC)S(C)(=O)=O)CC1)c1ccccc1
",2.6357,0.7866573975360001,2.8437248680753284
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1csc2ccccc12
",4.3210000000000015,0.8052746262980001,2.7696879665676537
"CO[C@H](CNCc1cc[nH]c1)c1ccc(F)cc1
",2.6311,0.821554242336,2.8931679051952983
"COc1cc(F)ccc1S(=O)(=O)NCCC1=c2cccc(Cl)c2=[NH+][C@H]1C
",0.1093,0.7459731396189999,3.7288883296137887
"NC(=O)c1ccc(C[NH+]2CCCN(Cc3ccccc3F)CC2)cc1
",1.2154,0.868703023487,3.4903639224806167
"CC[NH+](C)CC[C@H]1CCC[C@@H]1[NH3+]
",-0.6783,0.587748048628,6.039006444505298
"CN(Cc1ccc(Cl)s1)C(=O)NCc1cccc(OCC(N)=O)c1
",2.6072,0.786140895575,2.2172635732207877
"CC(C)n1cc(NC(=O)C(=O)Nc2ccc(CC#N)cc2)cn1
",2.10728,0.8478304052429999,2.323480397973833
"C[C@H]1C[C@@H](C)C[NH+](CCN2C(=O)CNC2=O)C1
",-0.901,0.658602293613,5.03739710993132
"CCc1nsc(NCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)n1
",1.7096,0.491360618969,4.538219278519463
"CC(=O)N1C[C@@H](C(=O)N2CCS/C2=N\c2cccc(Cl)c2C)Oc2ccccc21
",4.02542,0.69682185632,3.232943414579421
"Cc1cccc(N2CCN([C@H](c3ccccc3)c3nnnn3Cc3cccs3)CC2)c1C
",4.31134,0.425164992558,2.828695746212185
"C[C@@H]([C@@H](C)[NH2+]C1CCN(CC(F)F)CC1)N1CCOCC1
",0.3885,0.787206458544,4.275858447697203
"CCOc1ccc(CNC(=O)Nc2ccc(OC)c(F)c2)cc1OC
",3.5633,0.7832729884649999,1.800653653759058
"CCOc1ccccc1C(=O)NC[C@](C)(O)c1ccccc1
",2.7228,0.857816510009,2.323100373515544
"C[C@@H](C(=O)N[C@@H](CO)CC(C)(C)C)n1cccc1
",1.9624,0.8460507930660001,3.4350554325268314
"CC(=O)N1CCCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CC1
",-0.8094,0.717712078315,2.4677435438689503
"COC(=O)[C@@H]1CCC[C@H]1NC(=O)c1ccc(F)cc1O
",1.6028,0.83243876822,2.875240889338944
"CSc1ccc(C)c(/C([O-])=N/S(=O)(=O)CCCF)c1
",1.51322,0.458025220821,3.3557403462394486
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1cn(-c2ccccc2)nc1-c1ccncc1
",2.6426,0.6919861378859999,4.222545393818453
"CCc1onc(C)c1NC(=O)C[C@H](C)SC
",2.62552,0.859288820436,3.3787714031549902
"C=CC[C@](C)(O)C[NH2+]CC(C)C
",0.5329,0.5746167738579999,4.851516592624964
"COc1cc(/C=C/C(=O)NC2CCC(O)CC2)ccc1OCC#N
",2.03048,0.782553367232,2.3687018085149063
"Cc1ccoc1C(=O)Nc1cccc(CN(C)C(=O)C(F)(F)F)c1
",3.36102,0.910682786667,2.348156590972266
"Cc1cc[n+](C(=O)c2cccc(N3CCCC3=O)c2)c(NC2CCCCC2)c1
",3.84242,0.7967598848340001,2.7914058352609534
"CCOC(=O)CNC1(c2nccs2)CCCC1
",2.0651,0.820852984905,2.733069407586239
"Cn1cc(C(=O)NC[C@@H](Cc2cccc(F)c2)N2CCNC2=O)nn1
",0.3205,0.806027165387,3.191933071993077
"C[C@@H]([NH3+])C(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1
",2.0126,0.804450850465,3.034306360692603
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1ccnn1C1CCCCC1
",1.7462,0.674662838861,3.152274303690884
"Cc1sc2ncnc(NCc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2c1C
",4.63514,0.507308731743,2.7792748849149436
"C[C@H](O)C[C@@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
",0.1344,0.8092839093430001,3.777543679258806
"CSc1cc(C(=O)NC[C@](C)(O)c2ccsc2)ccn1
",2.5025,0.8322196943189999,3.1982177674096968
"CCc1nnc(NC(=O)CCC(=O)Nc2ccc(OC)c(Cl)c2)s1
",3.1199,0.77250313741,2.060231655884392
"CC(=O)c1c(F)cccc1-n1cc[n+](CC(=O)N[C@H]2CCCC[C@@H]2C)c1
",2.8014,0.655870573072,3.582790004428504
"CC(C)(C)c1noc(Cn2cnc3ccc(Cl)cc3c2=O)n1
",2.7787,0.7217790851970001,2.3774870394061765
"CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCCO2
",2.9508,0.653065950127,2.8792833961865467
"CCCOc1ccc([C@H]2CC(=O)NC3=NC(SCc4ccccc4F)=NC(=O)[C@@H]32)cc1
",4.0623,0.7090834367739999,3.668255691554775
"O=C(/C=C/c1ccccc1)Nc1cccc(N2CCCCC2=O)c1
",3.8554,0.84218890011,1.9331662105834224
"CC(C)[C@@H]1C[NH+](Cc2ccc(O)c(C(=O)[O-])c2)CCCN1CC1CC1
",0.2809,0.794807325398,4.633564277828617
"Cc1ccc2ncnc(N(C)[C@@H](C)CNC(=O)OC(C)(C)C)c2c1
",3.2876199999999995,0.915646957778,2.9022189518324537
"Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)cc1
",3.63032,0.17374675048399998,2.332896011294704
"COC(=O)[C@@H](NC(=O)c1cccnc1Cl)c1ccc(F)c(F)c1
",2.6573,0.683499773828,2.6121351515855
"O=C(/C=C/c1cccs1)N(Cc1ccccn1)c1ccc(F)cc1F
",4.6679,0.595092688058,2.446958928484335
"CC[C@H](C)n1ncc(C(=O)OC[C@H]2CCCCO2)c1C1CC1
",3.4574,0.73915568891,3.363928221041773
"CCN(Cc1ccccc1)C(=O)CNC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.3999,0.682944304285,3.7147674789752965
"C[C@@H](NC(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)c1ccc(Cl)c(Cl)c1
",3.9273,0.61714645102,3.3637489742745044
"O=C(NC(c1cccs1)c1cccs1)c1cccc2cc[nH]c12
",4.8103,0.526725622384,2.4417508589466834
"C[C@H]1CN(Cc2ccccc2NC(=O)C(=O)N2CCC[C@@H](C)CC2)C[C@@H](C)O1
",2.8829,0.8040057192219999,3.2112676300262093
"Cc1ccc(NC(=O)Cn2nc3c(N4CCOCC4)nc4ccccc4n3c2=O)cc1
",1.82792,0.547209656702,2.3636621651408567
"C/[NH+]=C(/NC[C@H](C)Oc1ccccc1F)N1CC[C@H]([NH+]2CCCC2)C1
",-0.998,0.495408270549,4.973211435019252
"Cc1ccc(-n2nc(C)cc2NC=C(C#N)C#N)cc1
",2.8321,0.8576413344499999,2.6466493118749543
"O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1C(=O)NCCc1ccccc1
",3.0077,0.470138720071,2.020000452073356
"O=c1c2sccc2ncn1Cc1csc(Cc2ccccc2)n1
",3.5536,0.5574704488669999,2.337020994693292
"Cc1[nH]c(-c2cccc(C(=O)[O-])c2)c[nH+]1
",0.16772,0.772829124577,3.983206745177544
"CCNC(=O)[C@@H](C)Sc1nnc(C)n1-c1ccccc1
",2.1924200000000003,0.860162535201,2.4409938663107957
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@H](Sc2ccncn2)C1
",-0.4183,0.769309993261,4.942839185908491
"CCOC(=O)[C@@]1(Nc2cccc(OC)c2)CCCC1(C)C
",3.6191,0.8201728065270001,3.1189368770279198
"COc1cc(C=O)ccc1OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1
",4.6036,0.369615957508,3.0463513278559398
"C[C@@H]1CCCC[C@H]1NC(=O)c1nccn2ccnc12
",2.0378,0.9005875776569999,3.1842607507587357
"CN(C)c1c(Cl)cccc1NC(=O)COCC[NH3+]
",0.603,0.7594781763449999,2.8551749236371275
"COc1ccccc1OCCNC(=O)Cn1sc2ccccc2c1=O
",2.2668,0.659367155465,2.2285781592535656
"COc1cc2cc(C#N)c(SCC(=O)c3ccc4c(c3)OCCO4)nc2cc1OC
",3.86988,0.422739090799,2.4618101686952567
"C[C@H](NC(=O)/C=C/C1CCCCC1)c1cccc(C#N)c1
",3.87198,0.8247406324359999,2.8257874605822977
"Cc1cccc(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
",3.50872,0.824766432809,2.556416770909335
"N#Cc1ccc(F)c(CNC(=O)NCC[C@H](O)c2ccccc2)c1
",2.62028,0.759899343408,2.572782707488562
"COc1ccccc1C1(CNC(=O)NC[C@@H](O)c2cnn(C)c2)CCCC1
",2.2733,0.6970509318800001,3.0213944673228137
"CC(C)Nc1ccc(F)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1
",3.5717,0.575405616817,2.035215784671625
"O=C(Nc1cccc(Oc2ccccc2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",5.1089,0.601656632429,1.858019088217784
"CC(=O)N(c1nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cs1)c1ccccc1F
",4.7015,0.439184235041,2.924703846995399
"CC(C)c1[nH+]ccn1[C@@H]1CCCC[C@@H]1C#N
",2.68048,0.749101069896,4.677236366498635
"O=C(Cc1ccc(F)cc1F)NCC1(c2ccc(F)cc2)CCOCC1
",3.511,0.86280515064,2.313676682810854
"CSC[C@H](C)NC(=O)NC[C@H]1Cc2ccccc2O1
",2.0408,0.871655638718,3.1076476039055887
"C[NH2+][C@H](Cc1ccc(Br)cc1)[C@@]1([NH+](C)C)CCC[C@H](C)C1
",1.6468,0.808378892704,4.852700690652848
"C[C@H]1CC[NH+]([C@@H](C)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)C[C@@H]1O
",0.6207,0.766389718803,4.734673089714017
"Cc1nnc(N(C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)s1
",2.74142,0.8662011858059999,2.8876780087283582
"C[NH+](C)C1([C@H](N)c2ccoc2)CCCCCC1
",1.5169,0.790256748743,4.365757152759915
"CC[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1sc(CCOC)nc1C
",3.23362,0.826193754912,4.4435491103804035
"Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)n1
",5.3229,0.432898595766,3.136642383856243
"O=C(C[C@@H]1C=CCC1)Nc1nc(C[NH+]2CCCCCC2)cs1
",2.3968,0.8187905601019999,4.202583824555819
"C[C@H]1CCCN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)C1
",3.4538,0.8579727915209999,2.7423724558488645
"Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)C(C)C)cc1
",3.80704,0.32438562034,2.9888633048212814
"COc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2C)nn1
",2.1485,0.940394805525,3.110899973120933
"COc1cccc(CNC(=O)NCCC[NH+]2CCc3ccccc3C2)c1O
",1.2313,0.560692678897,3.628294121514777
"O=C(c1ccc(COc2ccccc2)o1)N1CCC[C@H]1c1cccs1
",4.8974,0.627004635013,2.585144327886022
"O=C(C[C@H]1C[NH2+]CCO1)N(CCO)[C@H]1CCS(=O)(=O)C1
",-2.6533,0.608203722178,4.460495225003278
"COc1ccc(/C=C(/C#N)C(=O)N2CCN(C3=[NH+]C[C@H](C)S3)CC2)cc1
",0.31828,0.626141719219,3.7013853670358263
"Cc1csc(=O)n1CCC(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
",2.0504,0.799236173679,2.7755288890358005
"Cc1cccc(CC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)c1
",3.70126,0.6714368528489999,2.0181764341098347
"Cc1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(-c2ccncc2)n1
",2.32592,0.875052523711,2.907745665119167
"O=C(NC[C@H]1CCCO1)c1cccc(NCC(=O)N2CCCCC2)c1
",2.0198,0.83154252814,2.4927972997198165
"COc1ccccc1N1CCN(C(=O)Cn2nc(-n3nc(C)cc3C)ccc2=O)CC1
",1.40324,0.624503314646,2.3742743329730267
"CCC(=O)Oc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1
",5.2239,0.5346978486249999,2.9756362851235116
"CC(=O)c1cccc(OCc2nc(CC(=O)NC3CCCC3)no2)c1
",2.4525,0.775792542875,2.2310396977151044
"COc1cc(OC)cc([C@@H]2CC[NH+](CC(=O)N(C)CC(F)(F)F)C2)c1
",1.0967,0.836115223156,4.258954195200248
"Cc1ccc(N2C[C@@H](C(=O)N/N=C/c3ccc4c(c3)OCO4)CC2=O)cc1
",2.22692,0.6672544740290001,2.695116606721877
"CC[C@@H](C)C[C@H](C)NC(=O)NCc1nncn1CC
",1.9219,0.797198750156,3.2677520417754105
"CCCCCn1c(=O)c2c(nc3n(-c4ccccc4OCC)c(C)cn23)n(C)c1=O
",3.03592,0.434940562036,2.5694784283425864
"Cc1cc(C)n2cc(CN3C[C@@H](C)C[C@H]([NH3+])C3)nc2n1
",0.7984399999999999,0.895219924272,4.026418301926355
"CC[C@H](Nc1snc(Cl)c1C#N)c1cccs1
",4.29288,0.8728543586929999,3.4365359989137616
"Fc1cnc(Cl)nc1N1CC[C@@H]2CCCC[C@@H]2C1
",3.2856,0.720382290385,3.1538202993907363
"Cc1ccc(C(=O)N[C@@H](C(=O)NCc2ccc(C(N)=O)o2)C(C)C)cc1
",1.7577200000000002,0.7053945333670001,2.5235063415314496
"CC(C)c1nnc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)s1
",3.6235,0.582266427056,2.3750590279252
"Cc1nc2c(sc3nc(-c4ccccc4)ccc32)c(=O)n1CC(=O)Nc1cccc(Cl)c1
",5.27372,0.381772953228,2.3514772942354014
"C[C@H](NC(=O)c1ccco1)C(=O)N1CCC[C@@H]1c1ccccc1Cl
",3.415,0.90356437833,2.8336911928778767
"Cn1nc([C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n(-c2ccccc2)c1=O
",3.2442,0.67149569301,2.6565642694281757
"CCCCN1C(=O)/C(=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c2ccccc21
",2.9084,0.388184715604,2.663367209642475
"CCc1cnc(CN(C)Cn2nc(-c3cccs3)oc2=S)s1
",4.04249,0.603878212922,2.968055225318624
"COc1ccc(C)cc1C1(CNC(=O)c2n[nH]c(=O)c3ccccc23)CCOCC1
",2.7183200000000003,0.6751380443699999,2.5103296678008
"CCCCC[C@@H](C)NC(=O)C(F)(F)F
",2.6337,0.6934254917899999,2.55879134891919
"C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O
",1.9477,0.625989166419,3.2636259066502418
"Cn1cc(CCC(=O)N2CCC(O)(C(F)(F)F)CC2)c2ccccc21
",3.0267,0.910881298362,2.583136186009419
"O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3[C@@H]3C=CC[C@H]32)cc1
",5.2221,0.305374704971,3.3422872822279643
"C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1
",4.0985,0.563498101165,3.263236937102657
"CNC(=O)c1cccc(N2CC[C@H](c3ccc(OC)cc3)C2)n1
",2.4437,0.941821601271,2.519723962774311
"C[C@@H](CNC(=O)N1CCN(c2ncccc2F)CC1)C[NH+]1CCCCC1
",0.7572,0.8246774260609999,3.883214406536865
"Cc1cc(C)c(NC(=O)CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c(C)c1
",4.65316,0.614931487644,2.2099787676750715
"CCC[NH2+][C@H](c1ccncc1)c1ccc(Cl)cc1F
",2.9369,0.8878221660600001,3.684162270854132
"CCc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1
",2.0533,0.5054366815860001,3.424856477315224
"[NH3+][C@H](C(=O)[O-])c1cccc(OCc2ccc(F)cc2)c1
",0.4376,0.8778143756319999,3.0887169432338735
"Cc1ccccc1CNC(=O)CNc1ccc(Cl)cc1NC(=O)c1ccco1
",4.22202,0.534719921527,2.093901583124202
"COCc1cc(NC(=O)N(C)[C@@H]2C[C@](C)(OC)C2(C)C)ncn1
",2.2903,0.901438484342,3.90695828447153
"Cc1oc(CSC[C@@H](C)CO)cc1C(=O)NN
",1.05312,0.408586368912,3.1828793517565703
"Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2c1
",3.73012,0.5367793555479999,3.103090865430847
"CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])C1
",0.2267,0.743386291659,3.072431735460082
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)c1cccc(C(F)(F)F)c1
",4.7144,0.700931292458,3.7981609822266114
"O=C(Nc1ccncc1)NC1(c2ccc(F)cc2F)CCOCC1
",3.1872,0.893400712489,2.5321090581706205
"O=C(NCCCN1CCOCC1)N[C@H]1CCS(=O)(=O)C1
",-0.805,0.6791576657520001,2.7259905262298254
"O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1
",4.923,0.504704518562,2.2013671064090303
"COc1ccccc1[C@H]1CCN(Cc2ccco2)C1
",3.2777,0.8261265503470001,2.3733261902680525
"Cn1c(C(=O)Nc2ccccc2Br)cc2c(F)cccc21
",4.3322,0.7048790022820001,2.0381896439002265
"Cc1nn([C@@H](C)C(=O)N2CCC([NH+]3CCCCC3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12
",1.81984,0.644824635067,4.00735918316791
"O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1nccs1
",3.1918,0.685916012424,2.614736589179804
"O=C(Nc1ccc(N2CCOCC2)nc1)c1cccnc1N1CCCC1
",2.1657,0.91134502765,2.1631659530001244
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1C[C@@H](C)C[C@@H](C)C1
",3.60302,0.784220271038,3.2315583288676835
"NC(=O)CCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1
",2.6701,0.8593433763230001,2.080647784681957
"O=C([O-])[C@@H]1C[C@H]2CC[C@@H]([C@H]1C(=O)[O-])C21CC1
",-1.0713,0.6263809073100001,6.023735328931549
"COC(=O)c1ccc(NC(=O)Cc2cc(-c3ccc(F)cc3F)on2)cc1
",3.5876,0.675308618278,2.100886488153812
"CC1(C)CN(C(=O)NCc2cccc(OCC(F)(F)F)c2)CCS1
",3.6647,0.864859919781,2.639120216577432
"O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
",2.8625,0.916906093754,1.699781899012642
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)CSc1ccccc1Cl
",3.6281,0.768345456806,3.4752379357500387
"CCCC(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)C[NH+](Cc2ccc(OC)cc2)CC3)C1
",1.0357,0.754652083536,4.115741744997616
"CN(Cc1cc(-c2ccncc2)no1)C(=O)c1ccoc1
",2.6018,0.7335044426809999,2.4811071765481842
"Cc1cc(C)n(C[C@@H](C)CNC(=O)N(C)[C@H](C)c2cccc(O)c2)n1
",3.24424,0.831452176697,3.205489941806583
"NC(=O)[C@H](N[C@H]1CCc2ccccc2C1)c1ccccc1
",2.3601,0.903811602152,2.729268762528246
"Cc1noc(C)c1CN(C)C(=O)C(=O)Nc1ccccc1S[C@@H](C)CC#N
",3.28282,0.593831772879,3.2224660389943853
"CC(C)n1ncc2c1N=C(O)C[C@@H]2c1cccc(Cl)c1
",4.2410000000000005,0.8625201024120001,3.3511510091679386
"CC[NH+](CC)[C@@H](C)CNC(=O)C(=O)Nc1ccc(C)c(Br)c1
",1.12542,0.6652832138520001,3.6800608479235866
"Cc1c(C[NH2+]Cc2ccco2)c2ccccc2n1Cc1ccccc1Cl
",4.50802,0.512355483759,2.9072659267106253
"CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21
",4.0575,0.579125059754,2.3705202938218264
"N#CC1=C(N)C(C#N)(C#N)C2(CCC3(CC2)OCCO3)[C@@H]2CC3(CC=C12)OCCO3
",2.15294,0.64636990747,5.256660168573188
"CC(C)[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCN1C(=O)CCC1=O
",-1.2139,0.656064645885,4.591887624942794
"Cc1ccc2c(c1)CCN2[C@H](C)C(=O)NC(N)=O
",0.94092,0.82835661253,2.6619721860792485
"C[C@@H](CCCO)NC(=O)NNc1cc(F)c(F)c(F)c1
",1.891,0.480507173987,2.9247496355415663
"O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1N2
",5.3355,0.5606704450710001,3.5824814509595937
"O[C@@H](c1ccncc1)[C@@H]1C[NH2+]CCO1
",-0.9228,0.672570355994,4.586632341758013
"CC1(CNC(=[NH2+])NCc2ccccc2)CCCC1
",1.0612,0.556918319138,2.805802408240437
"Cc1cccc(N2CCN(CC(=O)N3CC[C@@]4(CC(=O)NC4=O)C3)CC2)c1
",0.38222,0.796338422395,3.352053382398017
"Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)[O-])C[C@@H]2C)c1
",2.86002,0.642358375114,3.0753897738857177
"CCOc1cc(CNC(=O)N[C@@H]2CCC[C@@H]([S@@](=O)CC)C2)ccn1
",2.3593,0.789162184087,3.627876728634166
"C[C@@H]1SCCN(C(=O)c2cccc3[nH]ccc23)[C@@H]1C
",3.1339,0.85538845948,3.310178373136358
"Cc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12
",3.86382,0.750974158998,2.349229536253592
"Cc1ccc2c(c1)CCCN2C(=O)c1ccc(C)c(C)c1
",4.20486,0.735308250451,1.8629959020488585
"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
",3.5155,0.5928488176969999,3.2525558637216747
"Cc1cccc(C(=O)NNC(=S)Nc2ccccc2)c1[N+](=O)[O-]
",2.53462,0.453787732755,2.0252861672046034
"Cc1ccc(Cl)c(C(=O)N2CCc3[nH]c(-c4ccccc4)nc3C2)c1
",4.2370199999999985,0.720267716883,2.296945466945873
"Cc1nc2cc(NC(=O)C(=O)NCCOc3ccccc3C)ccc2o1
",2.5783400000000003,0.5418085555919999,2.1520714853056546
"CCN1C[C@H](C(=O)Nc2cnc3c(cnn3C(C)C)c2)CC1=O
",1.8191,0.93942605343,2.91994717081627
"CC(C)CC1(CNS(=O)(=O)c2c[nH]nc2N)CCCC1
",1.8767,0.750973476241,3.2651443268599696
"CCN(c1ccccc1)c1[nH+]cnc(Nc2nc3ccccc3s2)c1N
",3.9892,0.5406083873399999,3.1490890036337014
"CCc1cccc(NC(=O)[C@@H](C)Nc2ccc(OC)c(OC)c2)c1
",3.7053,0.7906797125,2.23188283242947
"O=C(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",3.2792,0.757552293647,1.9421987202328916
"O=C(NCc1ccnc(OC2CCC2)c1)c1[nH]ncc1Br
",2.4285,0.86709731305,2.5540936204321696
"Cc1ccc(C(=O)NNc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1
",3.43012,0.409406014582,2.363684744252456
"CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N=C2S1
",3.33037,0.649058073929,2.8954341718815986
"COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(CNC(C)=O)s1
",2.3305,0.8332775453200001,3.4219512241692067
"Cc1cc(CSCCC(=O)N2CCN(c3ncccn3)CC2)no1
",1.74512,0.7424344730779999,2.447503353440567
"COc1cccc(CN2C[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)c1
",3.525,0.7204425818189999,2.5485033636045014
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)CCc2cccc([N+](=O)[O-])c2)C1
",1.737,0.5864084203109999,4.046065950069418
"CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CCOc2ccccc21
",3.5096,0.602587290947,2.7223007859692405
"CC(=O)N[C@H](c1nccs1)C1CCN(C(=O)c2c(C(C)C)noc2C)CC1
",3.29252,0.831667132947,3.3120111866035327
"C[C@@H](OC(=O)c1csc(-c2cccs2)n1)[C@H]1CCOC1
",3.4534,0.7943802567630001,3.3705128642605717
"Cc1ccc(Cl)c(O[C@@H](C)C(=O)NN)c1
",1.40562,0.472002041644,2.4385423435694293
"COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4cc(OC)c5c(c4)OCO5)[C@@H]32)c1
",4.1579,0.568100487853,4.021836312830799
"CCn1cc(S(=O)(=O)Oc2cccc(NC(=O)C3CC3)c2)cn1
",2.0192,0.819729911709,2.25954578258922
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3C(N)=O)c12
",3.1175200000000003,0.43614655258,2.910226923918476
"CC(C)N(C)C(=O)C1CCN(C(=O)c2cccc(-n3cccc3)c2)CC1
",3.1963,0.834724068589,2.2738874452065487
"COc1cc([C@H](Br)Cc2nc3ccccc3o2)ccc1C
",4.8235199999999985,0.6075105230510001,2.6667805375053746
"CCOCCOc1ccccc1NC#N
",1.99488,0.441388180438,2.250375694832538
"Cc1ccc(CN(Cc2ccncc2)C(=S)Nc2cc(C)ccc2C)cc1
",5.40606,0.5848901071320001,2.0547565312685907
"CC(C)(C)SCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",3.5384,0.8999219988510001,3.866844699842116
"Cc1cc(C)c2c(c1)[C@@]1(NC(=O)[C@H]3COCCN31)C(=O)N2
",0.23894,0.734326346452,4.290438441693484
"CC1=NN(c2ccc(C(=O)N(C)[C@H]3CCC[C@H]3S(C)(=O)=O)cc2)CC1
",2.3103,0.824289725204,3.5488746457215936
"CC(=O)C[C@H]1CCCC[NH+]1[C@H](C)c1ccccc1
",2.1641,0.866467593828,4.384177223939228
"COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(C#N)cc2)c1
",3.88478,0.723577687588,3.3283242694281765
"CC[C@@H]1COCCN1C(=O)c1cc(-c2cnn(C)c2)nc2cc(C)ccc12
",3.19472,0.705466105527,2.944064597192945
"CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)nc([O-])c32)cc1OC
",4.3773,0.386913985861,3.312212066062548
"Cc1cc(C)n(CC(=O)N2CCC[C@@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)n1
",2.3428400000000003,0.722420199788,2.8132739753465668
"CCCc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)s1
",2.9503,0.903387731381,3.398385804780472
"C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C\c1ccco1
",4.219519999999998,0.403011396739,2.5423554413526563
"COc1ccc(CCNC(=O)C2CCN(c3nc4ccc(F)cc4s3)CC2)cc1OC
",4.0279,0.575993175975,2.1862848617700728
"O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)cc1
",4.5054,0.454161859813,2.232429024085329
"O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H](c2nnc3ccccn23)C1
",2.5336,0.62237653495,2.801332928367909
"Cc1cccc2cc(-c3nc4c(C)cccn4c3NC[C@@H]3CCCO3)c(=O)[nH]c12
",4.05054,0.533093672674,3.13620205837465
"COc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c2ncccc2c1
",5.3479,0.520782040579,2.0777591286711883
"O=C(c1ccoc1)N1CCC(C(=O)N(Cc2ccccc2)c2ccccc2)CC1
",4.3652,0.6248300557159999,2.149205555005388
"CC(C)(C)OC(=O)n1nc(C[NH+]2CCCCC2)c2ccc(N)cc21
",1.9705,0.829726034235,3.7403632287891
"C[C@@H]1CN(CCOc2ccccc2)CCO1
",1.7861,0.778931229147,2.232489844140032
"C[C@H](NC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)NCc1ccccc1
",4.14418,0.584153028263,2.5526953505269585
"Cc1nc(C(C)C)sc1[C@@H](C)NCCc1nncn1C1CC1
",3.39462,0.832856333453,3.3447777521918667
"Cc1cccnc1C[NH+]1C[C@H]2CCC[C@@H]2C1
",1.20482,0.7973837433159999,4.503762520344787
"CCN(CC(C)C)C(=O)[C@H]1CCO[C@@H]1C
",1.9159,0.7179845217190001,3.4029356253388343
"CC[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1c(C)noc1C
",4.54724,0.7066876687070001,2.934362797986301
"N[C@H](CO)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
",0.4951,0.579236080564,2.9637229748391203
"N#Cc1ccc([C@@H](C(N)=O)N2CCC(CN3CCCCC3=O)CC2)cc1
",1.80918,0.879042382766,2.8632776747281348
"COC(=O)Cn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O
",-0.8321799999999999,0.6031209515929999,2.7223981942141364
"COCCn1c(C)cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2[O-])c1C
",2.18844,0.7437380039489999,3.1020730387610973
"O=C(NCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1)Nc1nnc(C(F)(F)F)s1
",3.1901,0.527607089501,4.392426562626879
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N1C[C@H](C)O[C@H](C)C1
",3.02192,0.869873624863,2.8284612087749075
"O=C(Nc1cc(F)c(F)cc1Cl)C1(c2ccccc2)CC1
",4.2885,0.807593806965,2.046873593906969
"CCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1
",3.5765,0.57772661124,2.128224360473615
"O=C(CCC(=O)N1CCO[C@@H](c2ccccc2)C1)N1CCOCC1
",1.2255,0.841933030082,2.580090160623664
"OC[C@H]1CCCCN1c1ccc2nccnc2n1
",1.376,0.873516752235,2.8897504272450902
"CCC(CC)(C[NH3+])NC(=O)Cc1ccc(F)c(F)c1
",1.4242,0.8158930211130001,2.903492382438545
"O=C([O-])COc1ccccc1/C=C1\N=C(c2ccccc2OC(F)F)OC1=O
",1.7612,0.533622200154,2.7827880704659744
"O=C(NCC1CCCCC1)c1cccc(NC(=O)c2cnc3snnc3c2)c1
",3.6487,0.669124744361,2.414767582186116
"Cc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)n2)cc1C
",3.17254,0.614774857687,4.175557884341287
"COc1ccc2oc(C[NH+]3CCN(C4CC4)C(=O)C3)cc2c1
",0.8309,0.924316045851,3.9539604940401807
"CC(C)C[C@@H](CNC(=O)c1cccnc1)[NH+](C)C
",0.3706,0.7831004869399999,3.6122761107260297
"CCn1nc(C(C)C)cc1C(=O)N(C)[C@H]1CCC[NH+](CCc2ccccc2)C1
",2.3884,0.7981261329549999,4.148999973300793
"Cc1n[nH]c2cc(NC(=O)c3c(O)cc(F)cc3F)ccc12
",3.1074200000000003,0.671749718795,2.437484012924463
"CCn1cc(Br)c(C(=O)[O-])n1
",0.029,0.7227955884589999,3.2175143946526674
"Cc1cccc(-n2nnnc2SCC(=O)N(C)[C@@H]2CCCc3ccccc32)c1
",3.59882,0.6043721601609999,2.8061687352401425
"CC(C)c1ccc(C[C@@H](C)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
",3.7392,0.7671683965180001,2.721731797010202
"C#CCN1CCN([C@H](C)C(=O)N[C@@H](C)c2ccccc2C)CC1
",1.81152,0.8481809503409999,2.921600933354904
"OCCC#Cc1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1
",2.8839,0.718679247236,2.3562657695303297
"COc1ccccc1[C@@H]1C[NH+](CC(=O)N[C@@H](c2ccco2)C(F)(F)F)Cc2ccccc2O1
",3.2266,0.582675064847,4.29899023142669
"CCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)c1N
",3.94682,0.486698892743,2.7521518252481947
"C[C@@H]1CN(c2ccc(C#N)cc2Cl)C[C@@H]1C
",3.3038800000000004,0.7326144550429999,3.099057625239892
"COc1cccc(CN2CC3(CCN(C(=O)Cn4cc(C)cn4)CC3)CC2=O)c1
",2.24142,0.779290439084,3.028435091606479
"Cc1ccc2c(c1)CCCN2C(=O)CCn1ccccc1=O
",2.52622,0.8718329310240001,2.179747533010934
"CCS[C@H]1CCCCN(C(=O)[C@H](C)NC(=O)C(C)(C)C)C1
",2.6714,0.864294219137,3.2989727753187346
"COC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(C)cc1
",2.81662,0.777351244123,3.1101823893988616
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)c1n[nH]c(C2CC2)n1
",-0.0289,0.675728348448,4.169529122721054
"C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C
",2.5537,0.7119165567579999,2.636372660204927
"CCC[NH2+][C@@H](CCC1CC1)c1cscc1C
",3.26122,0.738376333289,4.4011007770369215
"Cc1noc(C)c1CCC(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
",4.52534,0.6437304042700001,3.2015243564048017
"COc1ccc(N2CCN(C(=O)C[NH+]3CCC(C)(C)C3)CC2)cc1
",0.6586,0.8959305250380001,3.5824177753618653
"COC(=O)c1ccc(CCC(=O)N(CC#N)CC#N)cc1
",1.28156,0.5860451770690001,2.2883624533234173
"CC(C)[C@@H](CO)[NH2+][C@@H]1CCC[NH+](C)CC1
",-1.3661,0.563941973826,6.285170029873402
"C[NH+]1CCC(NC(=O)NCCNC(=O)C2CC2)CC1
",-1.5111,0.485278940385,3.4055731815506416
"C[C@H](NC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccccc1
",3.0792,0.828937624294,2.2725232486421287
"CC[C@H](C)OC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12
",4.3094,0.49068741795,2.7620070168308293
"C[NH2+][C@H]1CC[C@H](c2ccc(Cl)cc2F)[C@H]1C
",2.5544,0.8194420128929999,4.262153568236
"C#CCNCC(=O)N(C)CCCC(=O)[O-]
",-1.8023,0.422674208858,3.3267938880346857
"CCOc1ccccc1NC(=O)[C@@H]([NH2+][C@H]1CCCc2ccccc21)c1ccccc1
",4.4061,0.589974102887,3.4453244413710102
"O=[N+]([O-])c1ccccc1NC[C@H](O)c1ccccc1F
",2.8794,0.644968656589,2.4045166685085992
"C[C@H]1CC[C@@H](C)CN1C(=O)[C@@H]1CC(=O)Nc2ccccc21
",2.7594,0.857939968582,3.29736449499579
"CC(C)c1csc(CNC(=O)c2ncccc2C(F)(F)F)n1
",3.6103,0.908443664261,2.529521818725218
"COc1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1
",2.8835,0.656066688694,2.4969390179488857
"Cc1cc(C)c(NC(=O)CCC[S@](=O)Cc2ncc(C)o2)c(C)c1
",3.57588,0.8096783880990001,3.1704701406436424
"CN(CCCC(=O)[O-])c1cccc(F)c1C(N)=O
",-0.1091,0.789755921491,2.840463502914991
"C[NH+](Cc1csc(Nc2ccccc2)n1)[C@H]1CCSC1
",2.4069,0.889003227317,4.120315759553473
"CC[C@@H](C(=O)NCc1cc(C)c(F)c(C)c1)C(N)=S
",2.3710400000000003,0.81583003123,2.891084322136185
"N[C@H](C[NH3+])c1cc(F)ccc1Cl
",0.7208,0.7202131319859999,3.473704247711812
"N#Cc1ccccc1CSc1nnc(COc2ccc(Cl)cc2)o1
",4.46598,0.579807886871,2.1911615951988104
"Cc1ccccc1C(=O)N/N=C/c1ccc(OCc2cccc(C#N)c2)cc1
",4.2096,0.501632382515,2.0226366044917232
"COc1cccc(C2(C(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)CCCC2)c1
",1.785,0.914342419847,4.978584884550276
"CC(C)c1ccc(NC(=O)C(=O)N2C[C@@H]3CC=CC[C@H]3C2)cc1
",3.1731,0.663762198939,3.1492773682661466
"Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2)cc1
",4.43532,0.540691737786,2.7177340440845263
"Cc1cccc2nc(NC3CCOCC3)nn12
",1.6286200000000002,0.861971746599,2.5336376587636327
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NC[C@H](O)C(C)C
",2.26676,0.64461873136,3.012669768274605
"COc1cccc([C@H](CO)NC(=O)c2ccc(-n3cccc3)cc2)c1
",2.9493,0.7206081323710001,2.4827139224806154
"O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)NCc1ccccc1
",4.0988,0.498826325525,1.9045509680328525
"O=[N+]([O-])c1ccc(-c2nnc(SCc3ccccc3)o2)cc1
",3.9371,0.389332336775,1.948619270648296
"CSc1ccc(C[NH+]2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)cc1
",2.0094,0.824827058263,4.923697247149037
"C[C@H]([NH2+]Cc1ccnc(O[C@H]2CCOC2)c1)c1cccc(Cl)c1
",2.7273,0.8795332671420001,3.9308642657314823
"Cc1ccc([C@@H](C)[NH2+][C@H]2CCO[C@]3(CCOC3)C2)s1
",2.0190200000000003,0.924852221557,5.24138081362525
"COC(=O)C1=C(C)C(C(=O)[C@@H](C)Sc2nnnn2C(C)(C)C)=N[C@@H]1C
",1.8104,0.5833758155390001,3.9178827636905806
"Brc1cc2c(cc1[C@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]13)OCO2
",5.0043,0.6868061220839999,3.5251773627763523
"CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c(F)cccc2F)NC(=S)N1
",4.01314,0.672001502606,2.8392531491814967
"COc1cc(/C=N/NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)ccc1O
",2.9895,0.35486977752800003,2.4187275583992864
"Cc1cccc(C)c1NC(=S)N/N=C/c1cccn1Cc1ccccc1F
",4.61284,0.368670120734,2.4048034843155435
"CCC[NH+]1Cc2cccc(NC(=O)C(=O)N[C@H](C)[C@@H]3CCCO3)c2C1
",0.6173,0.6972687150920001,4.45560970737614
"CCN(C(=O)C[C@@H]1NC(=O)NC1=O)c1cc(C)cc(C)c1
",1.25444,0.828548901401,2.9709547885175205
"Cc1cc(=O)oc2cc(OCC(=O)Nc3sc4c(c3C#N)CCCCC4)c(Cl)cc12
",4.9744,0.435167571363,2.5434957521952044
"CCc1nc(C[NH+](C)Cc2nn(C)c3cccc(Cl)c23)no1
",1.3869999999999998,0.779636381129,4.03069962909867
"C[C@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(N)=O
",1.6503,0.807030664588,2.6617798073880348
"COc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)cc1OC
",3.8835,0.690057983062,1.9856570307690884
"COc1cc(C[NH+]2CCC(c3cccs3)CC2)cc(OC)c1
",2.7278,0.911391519365,3.4595786456482944
"CS[C@H](C)CNS(=O)(=O)c1ccc(OC(C)C)cc1
",2.5036,0.839653679267,2.7118352723624284
"COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](Cc4cccc(F)c4)CC3)ccc2o1
",3.8993,0.382482964133,3.2522194702531504
"CCOc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
",3.9465,0.636317241241,2.0981910003204756
"COCCN1C[C@@H](C(=O)N(C)Cc2ccc(F)cc2)CC1=O
",1.279,0.804454625494,2.547050892166645
"Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)[C@H](C)[NH+](C)C
",1.71882,0.789423623442,2.9134456651191663
"O=C(O[C@@H]1CCCCC1=O)c1cc(-c2ccco2)nc2ccccc12
",4.1633,0.646058337144,2.7520352343878884
"CCNC(=O)c1cccc2c1N[C@H](c1c(O)ccc3ccccc13)[C@H]1CC=C[C@@H]21
",5.1216,0.527638701681,3.450767217206097
"C[C@H]1C[C@H]1NC(=O)Nc1ccc(OCC(N)=O)cc1
",1.0806,0.751560076147,2.6136916867458244
"CC(=O)c1ccc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1
",3.76,0.843825138801,2.4342527847215956
"Cc1ccc(NC(=O)c2cc[nH+]cc2[O-])cc1
",1.13502,0.847719149644,3.366525235686709
"CN(Cc1cnccn1)C(=O)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.5467,0.7473881688490001,2.6735811757676338
"CCc1ccc(C(=O)[O-])cc1S(=O)(=O)C(CC)CC
",1.5748,0.801188421561,2.9951077127552868
"C[C@@](O)(C/[NH+]=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1
",2.1062,0.757351006566,3.6214496091234114
"CN1C(=O)c2ccc(NC(=O)CSc3ccccc3Br)cc2C1=O
",3.4057,0.613116691199,2.102135903875208
"COC[C@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1
",2.56052,0.7910689519349999,2.3501288890357994
"CC(C)c1nn(C)c2sc(C(=O)NCC(C)(C)C[NH+](C)C)cc12
",1.6587,0.849204104649,3.63319046654256
"C[C@H](O)[C@H](C)[NH+]1Cc2ccccc2C[C@@H]1C(=O)[O-]
",-1.4846,0.726613412004,4.97815003168166
"CC[C@@H](CCO)CNS(=O)(=O)c1ccc(Cl)nc1
",1.4219,0.752774571654,2.8695825471467518
"CC1CCN(C(=O)C2CCN(C3[NH+]=c4ccccc4=[NH+]3)CC2)CC1
",-2.6453,0.656582536953,3.621214122671336
"Cc1n[nH]c(CN2CCN(c3cc(=O)[nH]c(N)n3)CC2)c1Cl
",0.35922,0.769395028372,2.9717578485018934
"Cc1nc(N2CC[C@H](C(N)=O)C2)c2c(-c3cccs3)csc2n1
",3.03982,0.783629037906,2.9707267599771074
"Cc1nn(C)c(NC[C@]2(N3CCOCC3)CCSC2)c1[N+](=O)[O-]
",1.25652,0.644634672296,3.56542390898195
"COc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccccc2Cl)c1C
",3.82112,0.695921223283,2.1173917655437453
"CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",0.7933,0.713312362119,4.6529971412817
"C[C@H](N1CCN(Cc2ccc(N3CCOCC3)c(F)c2)CC1)C(F)(F)F
",2.7307,0.7498170691949999,2.8511315066422402
"CCc1ccccc1CN/C(NCc1nc(C)no1)=[NH+]\C
",-0.11378,0.544780518322,3.126779774278323
"O=C(NC[C@H]1C[NH+]2CCN1CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",-1.98,0.641417232463,4.397379764144369
"O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc([O-])c2c(n1)C[NH+](C1CCCC1)CC2
",1.5664,0.7763798156849999,4.444236671189447
"CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CCN(Cc1ccc(C(C)C)cc1)C2
",4.2318,0.749859879294,2.9647778163516136
"CCOc1ccccc1-c1csc(NC(=O)[C@H]2CN(C)CCO2)n1
",2.4779,0.899432890166,2.77952517256824
"Cc1ccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3c2ccc(O)c(O)c2)cc1
",2.85402,0.6702736752130001,3.7858031691443235
"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)CC2
",1.6867,0.421142995373,3.1455833817463628
"Cc1ccc(N2C[C@@H](C)N(C(=O)CSc3nc(C)n[nH]3)CC2=O)cc1
",1.77754,0.847764952138,3.2235496917113853
"CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1
",2.7408,0.593618269161,3.0056564217069037
"CCN(CC)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
",2.5177,0.768817791892,1.952433844872294
"CN(C)c1ccccc1NC(=O)NC[C@@H](O)c1c(F)cccc1F
",2.8859,0.780882344807,2.6651841266576297
"CSc1cccc(NC(=O)Cn2ccc3ccc(Br)cc32)c1
",4.7644,0.6377642631220001,2.1113717088351103
"COc1ccc(Br)cc1N[C@H]1CC[NH2+]C1
",1.2053,0.8780736778730001,3.854787173623096
"CCC1CCC(C(=O)[C@@](C)(CC)[NH+](C)C)CC1
",2.0851,0.783808253548,3.983711191221453
"Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1
",2.52852,0.652344092325,1.7845028498969118
"O=C(NNC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cccnc1
",1.4565,0.820932287884,2.1336993130997186
"CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(Br)nc2)C1
",1.5848,0.847195867527,2.638720664661582
"COc1ccc2nc(Cl)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)cc2c1
",4.8912,0.3278106975,2.5176478399598987
"CCCNC(=O)c1cccc(CNC(=O)c2ccc(-n3ccnc3)cc2)c1
",2.9421,0.67224519641,1.9839099855066615
"CN(C)C(=O)CN(C)c1ccc([N+](=O)[O-])cn1
",0.5142,0.5750858781939999,2.3960296587636325
"CC1(C)CCN(c2[nH+]cccc2C(=O)[O-])C1
",0.1005,0.729033670355,4.2549177061175625
"C[C@@H](CCc1ccccc1)NC(=O)N(C)CCc1ccccn1
",3.2868,0.838080215868,2.4503715152218644
"COc1ccc(C2(NC(=O)Cn3c(CSC)nc4ccccc43)CCCC2)cc1
",4.4936,0.597291776448,2.4620984380047433
"C[C@@H]1CN(C(=O)c2ccnc(OC(C)(C)C)c2)C[C@H](c2ccc(F)cc2)O1
",4.0002,0.788335521287,3.1830267760652475
"Brc1ccc2nc(C[C@@H]3CCC[NH2+]C3)sc2c1
",2.5747,0.905196431068,4.002074883529145
"CCS(=O)(=O)N[C@H](C)CCc1ccccc1
",1.947,0.83178489119,2.305801546267689
"CCc1onc(C)c1NC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",2.02272,0.8840783715360001,3.5682481714139818
"Brc1cccc(-c2csc(C3CCC3)n2)c1
",4.8401,0.7382770825560001,2.061220381702846
"CCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
",2.0780000000000003,0.823135802886,2.8632736927655547
"CCOC(=O)CCCN1C[C@@H](C)OC[C@@H]1c1ccccc1
",2.7917,0.7508985285259999,2.93575305004401
"COc1cc(C(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)ccc1F
",2.715,0.645246134309,2.6367136263886657
"CC[NH+](CC)CCN(C(=O)c1coc2ccccc2c1=O)c1nc2ccccc2s1
",2.9742,0.492378091873,3.2016375389993708
"O=C(/C=C/c1cccs1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1
",5.029,0.420019546002,2.2085062453137105
"C[C@H]1CN(c2ccc(C#N)c([N+](=O)[O-])c2)C[C@@H]1C
",2.55868,0.591476289375,3.3202486232646664
"CS[C@H]1CCC[C@H]1NC(=O)N1CCN(c2ccccc2)CC1
",2.8023,0.924509101721,2.984366969490905
"CN(C(=O)c1c[nH]c2nccc(Cl)c12)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",2.254,0.916925139788,3.6953362355527073
"O=C(NCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1)c1cccnc1
",3.1965,0.628324089683,2.2004528160284345
"CC(C)[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)CCC(=O)N2)c1ccccc1
",3.0233,0.7200932750210001,2.671764862716895
"CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c1
",3.48464,0.7560022811210001,4.158464844229494
"C[NH+](C)CCC[NH+](C)CCC(C)(C)O
",-1.8033,0.476311448747,5.9225490412268815
"CO/C([O-])=C1\C(C)=Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccccc1C
",3.28262,0.466103704373,3.8820193068907134
"CCn1ncc(C[NH+]2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)c1C
",1.15454,0.936409107007,5.573884203362589
"O=C(CS(=O)(=O)Cc1ccon1)Nc1ccccc1
",1.2281,0.8999494700949999,2.2725771486527218
"CCOC(=O)C1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1
",2.7146,0.570496453719,2.3796113959100906
"CC[NH+](CC)CCNc1cc(OC)cc2nccnc12
",0.975,0.8019603502509999,3.4961862407355686
"O=C(CN(C1=[NH+]CCCCC1)c1ccc2c(c1)OCCO2)c1ccccc1
",2.2002,0.846783543545,3.1084719233764835
"CCC(CC)[NH+]1CCC(=O)CC1
",0.4228,0.665092727719,4.728015687281964
"O=C(OC[C@H]1CC1(Cl)Cl)c1ccn(-c2ccccc2)n1
",3.2229,0.633127987964,2.848167217959148
"CN(CC(=O)NC1CCCC1)c1nc2c(C(F)(F)F)cccc2s1
",3.8101,0.877308536002,2.458302379190936
"C[C@H](C(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc(F)c(F)c1
",3.5582,0.808670438244,2.5829409229863
"C[NH+](CCS(C)(=O)=O)[C@H]1CCC[C@@H]1O
",-1.5409,0.642037758309,5.019253879298008
"O=C(NCCC1=CCCCC1)C1CCN(C(=O)[C@@H]2Sc3ccccc3NC2=O)CC1
",3.3447,0.547714631043,3.0738885094930937
"Cc1sc(NC(=O)CCN2CCCC2=O)c(C(N)=O)c1C
",1.41484,0.8700319368889999,2.3053747945212386
"Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)cc1
",1.67432,0.92437034751,1.922813395017778
"CCOc1ccccc1NC(=O)/C=C(/c1ccccc1)C(F)(F)F
",4.6697,0.77080412089,2.1017060531289395
"CCCC(=O)N[C@@H]1CCCN(C(=O)c2ccccc2OC(C)C)C1
",2.9947,0.862130011404,2.46290694264761
"COc1ccccc1[C@@H](CNCc1ccc(Cl)o1)[NH+](C)C
",1.917,0.8254576361560001,3.6554666392002897
"Cc1nnc(-c2cccc(C#N)c2)n1CCc1cnn(C)c1
",2.1014,0.740895680954,2.4398332472966477
"CC[C@H](COC)NC(=O)c1cnc(C)s1
",1.60632,0.839889361385,2.8753915368152083
"CCCC(=O)NC[C@H](Nc1ccccc1)C(C)C
",3.0394,0.769692017491,2.3919018815266586
"O=C(CCC1CCN(C(=O)CCc2ccc(F)cc2)CC1)N1CCCC1
",3.3995,0.7645693460100002,2.0081544125405837
"CCc1nn(C)c(OC)c1CN1CC[C@H](Oc2cccc(Cl)c2)C1
",3.2978,0.787969551654,2.967846055904852
"CC(C)(CCO)C[NH2+]Cc1cc(Br)ccc1F
",2.0602,0.832913993881,3.535607718964302
"O=C(N=c1[nH]c2ccccc2[nH]1)c1sccc1C1CC1
",3.176,0.734553338975,2.884058500961729
"CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1sccc1C
",3.19382,0.64937955893,2.9472524610126603
"COc1cc(/C=N/NC(=O)c2cc(C(C)(C)C)n[nH]2)ccc1O
",2.1853,0.5962148398,2.522401311435372
"O=c1[nH]nc(CSCCCNc2ncccn2)[nH]1
",0.6234,0.647144263156,2.9134746422473583
"CC1(C)CCSC[C@@H]1[NH2+][C@H]1CCCOC1
",1.2605,0.781744200642,4.997189024265488
"CCOCCn1c(NN)nc2c1c(=O)n(C)c(=O)n2C
",-1.2442,0.425249086848,2.624861949237591
"Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)nn2c1
",1.75312,0.853487388435,3.2747345005741697
"C[C@@H]1CC[C@H](C(N)=O)CN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12
",4.5105,0.493313503594,3.2617131332142373
"CCN(C1CCCC1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
",1.1696,0.8846930959550001,2.429416455666141
"Cc1cc(C(=O)N2CC[C@]3(CCCNC3=O)C2)c(C)n1-c1ccccc1
",2.83644,0.89817578589,3.3382815772483228
"Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCCCCC3)cc2)cc1
",4.13102,0.7624763828159999,1.874483313893432
"COc1ccc(Br)cc1-n1c(=S)[nH]c2cnccc21
",3.85419,0.7000379644679999,2.4326899691655424
"Cc1cc(N)[nH+]cc1-c1ccc(C#N)s1
",1.9915,0.796010039258,3.8915254264962247
"O=C([C@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1ccccc1)N1CCCC1
",3.3045,0.484048584137,2.916726808625171
"CCOc1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1C
",4.253419999999998,0.341739915476,2.240002945205033
"CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N1
",3.9075,0.6724168942990001,3.185494767023114
"C[NH+](Cc1cccc(C#N)c1)CC1(CS)CCC1
",1.67308,0.78195299736,4.199256958449735
"C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[NH+]1CC=C(c2ccccc2Cl)CC1
",1.1244,0.8372816724619999,4.2521705101221885
"Cc1ccccc1NC(=O)C(=O)NC1CC[NH+](CC(C)C)CC1
",0.75302,0.729740117264,3.304058522973833
"Cc1cc(C)c(NC(=O)c2cc(C)c(Br)s2)c(C)c1
",4.996580000000002,0.786250794197,2.237340346239449
"CNc1nc(N)c2c([nH+]1)CCC2(C)C
",0.7434,0.7028886014419999,4.430583419700237
"C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1
",3.7171,0.904620804802,2.7350387499179067
"COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1cccc(F)c1
",5.0415199999999984,0.367354478293,2.365072304547569
"COCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(OC)cc2)c1
",3.0587,0.83425557684,2.5962078202582792
"O=C(c1ccc(Cl)cc1F)N1CCN(Cc2cc[nH]n2)CC1
",2.1602,0.945059330775,2.507965115428515
"O=C(Nc1c(F)cccc1F)C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",0.2292,0.6988701527760001,4.45662946510841
"COc1cc(C)sc1C(=O)NNC(=O)Cc1cccc2ccccc12
",3.22202,0.696161863214,2.183400098581844
"CCn1c(CNC(=O)Nc2ccccc2C(C)(C)C)n[nH]c1=S
",3.57979,0.7303023580069999,2.359917794951855
"C[C@H]1CSC(SCc2coc(-c3ccc(F)cc3)n2)=N1
",4.2052,0.8175852355650001,3.3157467177696827
"CCOc1cc(F)ccc1NC(=O)c1cc(OC)cc(OC)c1
",3.4939,0.865481823072,1.8151578018199857
"CCn1nc(C)c(C[NH+](C)[C@H](C)CCSC)c1C
",1.6761400000000002,0.820839517378,4.373686201757602
"C[C@H]1CN(CC2CCN(C(=O)NCc3ncnn3C)CC2)C[C@@H](C)O1
",0.8459,0.884832045818,3.319116418767898
"C=CCOc1c(F)cc(CC[NH3+])cc1F
",1.314,0.745433590089,3.1863886535131103
"C[C@@H](CCc1ccccc1[N+](=O)[O-])[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",1.1984,0.612047443754,4.226896876351012
"C[C@H](O)C[C@H](C)CNC(=O)Nc1ccc2c(c1)OC(C)(C)O2
",2.7224,0.777352140317,3.2138212483370587
"N#CCn1ccc2cc(C=O)ccc21
",1.97738,0.673264689849,2.527151739538292
"CC(C)(CC(=O)[O-])CC(=O)Nc1cccc(C(=O)NC2CC2)c1
",1.0736,0.79624405222,2.4633511873658933
"COC(=O)c1sc2nc(C)nc(N3CCN(c4ccc(O)cc4)CC3)c2c1C
",3.1269400000000003,0.670238010037,2.3382406507970366
"CC(C)N(C(=O)[C@H]1CCO[C@H]1C)C1CCCC1
",2.591,0.755376706221,3.5114531309286647
"O=CN[C@H]1CCCC[C@@H]1c1ccc([C@H]2CCCC[C@@H]2NC=O)cc1
",3.2310000000000003,0.7754287911900001,3.7943464363673622
"CC(C)C[NH+](C)[C@@H]1C[C@@H](C)CC[C@H]1C#N
",1.48548,0.75648935021,5.187266970961481
"O=C(NCCc1ccc(Br)s1)c1ccc2ncsc2c1
",4.0928,0.7265084367560001,2.290409429343692
"CCCc1nnc(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)s1
",5.3492,0.403408211866,2.2914878865430044
"CCOc1ccc(N)cc1COC[C@@H]1CCCO1
",2.3631,0.7891912993699999,2.5809078460236994
"COC(=O)Cc1csc(NC(=O)Nc2ccccc2Cl)n1
",3.156,0.834367912198,1.9894089398585064
"CC[C@H](CC(=O)N(C)[C@H](C)CS(C)(=O)=O)c1ccccc1
",2.4618,0.7766031261059999,3.1052279950989554
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2ccc(C)n2)C1
",-1.4015799999999998,0.723984635601,5.02254014272241
"Cc1ccc(C)c(NS(=O)(=O)c2cccc(C(N)=O)c2)c1
",2.2031400000000003,0.909703816534,1.7818298552499832
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H](CNC(=O)C(C)(C)C)C1
",3.43254,0.8041144970890001,2.7952881323878547
"CC[C@H]1CCCC[C@H]1[C@H](O)c1cnn(C)c1C
",2.97832,0.8671598765999999,3.5693188775254274
"C[C@H]1CC[C@H](C)N(C(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)C1
",3.6701,0.89524601718,3.3145462187520884
"O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(Cn2nccc2-c2ccncc2)C1
",2.9377,0.707261434426,2.8135631484150423
"CC[C@H](C)NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
",2.0496,0.861332624318,3.736511228509285
"CC(C)(C)C[NH+]1CCC[C@@H](c2cc(CO)[nH]n2)C1
",0.7104,0.7548294495610001,4.981715932526832
"CC(C)C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1Cc1cccnc1
",3.2913,0.746623337841,4.080397837997463
"COc1cc2nc(/N=C/c3ccc4ccccc4c3)sc2cc1OC
",5.2173,0.457465259618,2.2874002351229024
"O=C(N/N=C\c1ccc(OCc2cccc(F)c2)cc1)c1cccs1
",4.2301,0.5106064094120001,2.0051473373357567
"CC(C)(C)c1noc(CCC(=O)N(CC2CC2)c2ccccc2)n1
",3.7429,0.787253932496,2.3955359038752078
"Cn1ncc(C(=O)Nc2ccc(I)cc2)c1C(F)(F)F
",3.2958,0.780299991963,2.3013465646222078
"C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)n1cncn1
",1.5438,0.912789966852,2.512140693689158
"O=C(Nc1cnc(-c2ccccc2)s1)c1ccc(-n2ccnc2)cc1
",4.2481,0.576611402439,2.25646433388974
"C[C@H](Cl)C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1
",2.292,0.801725156109,2.9395048553217866
"CCNC(=O)N1CCc2ccc(NC(=O)c3ccnc(Cl)c3)cc21
",3.0793,0.829998733252,2.2396210392841365
"C[C@H]1CC[C@H](C)[NH+](Cc2cccc(C(=O)N(C)C)c2)C1
",1.5917,0.898022982624,4.2871364826847005
"O=C(CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1)NCc1cccc(F)c1
",4.4030000000000005,0.596093607362,2.353620438048111
"COC(=O)c1cc(CSCc2nnc(C)n2C)oc1C
",2.24494,0.789762623026,2.6650343967900376
"Cc1c(/C=C(/C#N)C(=O)NC[C@]2([NH+](C)C)CCC[C@H](C)C2)cc(C#N)n1C
",1.32178,0.613854311303,4.5428618192686185
"Cc1nc2ccc(NC(=O)N3CCC[C@@H](C)CC3)cc2o1
",3.79012,0.841616607555,2.577066691351529
"Cc1cc(C(F)F)c2c(C3CC3)nn(-c3ccccc3)c2n1
",4.54392,0.6791623372650001,2.439712687211569
"CC(=O)c1ccc(N(CCC#N)C2CC2)cc1O
",2.47728,0.807374339276,2.5225281418474883
"COCc1ccc(CN2CCO[C@H](C(=O)OC)C2)o1
",0.7998,0.7488374117190001,2.920423809315672
"CC[C@H](C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
",3.8923,0.5036258221369999,2.787433169958652
"CC[NH2+]Cc1cc(Br)ccc1O[C@H](C)[C@H](C)O
",1.6805,0.8465781662,4.1465234362015595
"COc1ccc(Cl)cc1C(=O)NC[C@@](O)(c1ccco1)C1CC1
",2.9692,0.842736568434,3.004380584277809
"CCCS(=O)(=O)[N-]c1ccc(Cl)cc1[N+](=O)[O-]
",2.9932,0.604540077257,3.4674450433790174
"Cc1nc(C)c(C(=O)N2CSC[C@@H]2C(=O)N[C@@H](C)C(C)C)o1
",1.96724,0.920765451097,3.5568766459902523
"Cn1ccnc(NC(=O)c2ccc(SCc3ccccc3)cc2)c1=O
",3.3249,0.703467286934,2.0366204669458727
"CC[C@@H](CO)N1CCN(C(=O)Nc2ccnn2Cc2ccccn2)CC1
",1.2468,0.821105586927,2.9874919449984034
"Cc1cc(N2CCN(C(=O)C[NH+]3CCC(C)CC3)CC2)nc(C(C)C)n1
",0.87182,0.8791947903630001,3.4969637360390036
"COc1ccccc1N[C@H](C)C(=O)NCCC1=CCCCC1
",3.5023,0.740836004896,2.5863604940401816
"Cc1[nH]c2ccccc2c1CC/N=C(/c1ccc(F)cc1)C1C(=O)N(C)C(=O)N(C)C1=O
",3.31382,0.485084875655,2.8122054761902326
"CCc1nn(C)cc1C[NH2+]C/C(C)=C/c1ccc(OC)cc1
",2.158,0.854236434172,3.2965283199659137
"Cc1cc(C)cc(CS(=O)(=O)Cc2nc(-c3cccc(C)c3)no2)c1
",3.77686,0.674798746926,2.321462884528291
"CCn1cc(C(=O)N[C@@H](C)C(=O)NC(C)(C)C)cn1
",0.936,0.863688835737,2.6752006298284905
"C/[NH+]=C(/NCc1coc(-c2ccc(C)cc2)n1)N[C@@H](C)c1ccc(C)o1
",2.05824,0.485613085381,3.5576379657884245
"Cc1cc(CNC(=O)N2CCC[C@H]2CC2CCCCC2)no1
",3.62742,0.899948272893,2.8947382069522707
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)NCc1ccccc1OC(C)(C)C
",3.69884,0.816961037543,2.9433271577747355
"Cc1oc(C)c(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1Br
",2.90834,0.7931968279549999,3.262777547911448
"O=C(c1ccco1)N1CCC[C@H]1[C@H](O)c1nc2ccccc2s1
",3.2275,0.7889484955030001,3.142796986741817
"Cc1ccc(C(=O)NC[C@@H](C)[NH+]2CCCC2)o1
",0.38502,0.81275284119,4.235470614298376
"CC(C)Oc1ccc(CNC(=O)NCc2ccc3c(c2)OCO3)cc1F
",3.341,0.8137754937289999,2.11438000921418
"c1c2c(cc3c1OCCO3)[C@H]([NH2+]CCCCn1cnnc1)CC2
",1.0804,0.821077116732,4.0634013723212865
"CN(C)S(=O)(=O)c1ccc(CNC(=O)N[C@@H]2CC=CCC2)cc1
",1.8448,0.810278991443,2.7108442862008846
"CCOc1cccc(C[NH+]2CCOc3ccc([C@](C)(O)C[NH+](C)C)cc3C2)c1
",0.4148,0.660162529751,4.720160830165449
"C=CCOc1cccc(C(=O)N2CCOc3ccc(C[NH+]4CCCC4)cc3C2)c1
",2.4649,0.766609891814,3.338741663602674
"CN(C)c1n[nH]c(=O)c2ccccc12
",0.9891,0.737695834323,2.210297153739475
"COC(=O)[C@@H](NC(=O)c1cc(C(C)C)no1)c1ccc(F)c(F)c1
",2.7203,0.843834704566,2.8956580050868923
"CCC[NH+](C)Cc1nccn1Cc1ccccc1
",1.3561,0.822956889379,3.5991273726509188
"CC(=O)c1cccc(NC(=O)c2onc(C)c2Cl)c1
",3.09132,0.864967976633,2.1277687660097246
"Cc1cnc(-c2cccc(NC(=O)C(=O)N3CCC[C@@H](O)C3)c2)o1
",1.57182,0.822910354594,2.8946772776243086
"CC(C)[NH2+]C[C@H](C)[C@H](C)[NH+]1CCCC(C)(C)CC1
",1.0778,0.744278512538,5.7857879139844774
"Cc1cc(C)cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c1
",3.0564400000000003,0.505543865675,2.2294880314914565
"O=C(N/N=C1/C[C@H]2CC[C@@H]1C2)c1ccccn1
",1.9874,0.792472641056,3.913072517987313
"CCOC(=O)c1ccc(NC(=O)c2ccsc2)cc1
",3.1771,0.859309063213,1.7236771486527225
"Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)no1
",2.86142,0.938048459899,1.9372355771696377
"CCc1ccc([C@@H](CO)NC(=O)[C@@H]2CC2(Cl)Cl)cc1
",2.5924,0.81929198374,3.0422765631816078
"C[C@H](SCC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
",3.6621,0.8235880764040001,2.4282680427415464
"CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(C)=O
",3.8984,0.634917914858,2.212843644155704
"COC(=O)c1cnn(-c2cccc(C)c2)c1-n1cccc1
",2.75802,0.689736958017,2.265558235816785
"FC(F)(F)c1ccnc(NCc2cn3ccsc3n2)n1
",2.8167,0.802408020212,2.722664783245687
"O=C(Nc1ccn(-c2ncccc2Cl)n1)c1c[nH]c2ccccc12
",3.6543,0.582883615064,2.298044012781228
"O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1ncn(-c2ccccc2)n1
",3.3587,0.590638807836,2.3665098538361318
"CCC(=O)N1CCC[C@@H](C(=O)NCC(C)(C)c2cccc(C)c2)C1
",3.03742,0.8918857365940001,2.642866644140147
"CCCOC(=O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccco2)SC1=S
",4.1753,0.404638927783,2.9084760115264707
"Cc1cc(S(=O)(=O)Oc2cccc(-n3cncn3)c2)c(F)cc1F
",2.62162,0.673624616024,2.4454853872276767
"COc1ccc(C)cc1NC(=O)CCNc1c(-c2ccccc2)nc2cnccn12
",4.15402,0.467381461618,2.2981249611201537
"O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(C(F)(F)F)cc1
",4.5838,0.814628168931,1.8223401318785069
"CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
",3.5374,0.688265435209,2.119515777089079
"CN(CCc1ccccn1)C(=O)CNc1nc(-c2ccncc2)nc2c1CCC2
",2.5353,0.668481959208,2.571169536905842
"Cc1ccccc1N(CCC(=O)[O-])C(=O)[C@@H]1C=C[C@H]([NH3+])C1
",-0.34538,0.7785249821950001,4.409722917418014
"COC(=O)c1ccccc1NC(=O)[C@H]1CCCCC[C@H]1[NH3+]
",1.6025,0.6609785038,3.1981043407871645
"Cc1ccn(CCC(=O)N2CCCC[C@H]2c2cc[nH]n2)n1
",2.05852,0.939851850419,3.3745093647437105
"C[NH+]1CCN([C@H](C(=O)Nc2ccc(Br)cn2)c2ccccc2)CC1
",1.3542,0.838142383659,3.609955272902689
"CCn1cc[nH+]c(NOCc2ccccc2)c1=O
",1.226,0.8167929910519999,3.3724029999564125
"Cc1ccc(NC(=O)N[C@@H](C(=O)[O-])C(C)C)cc1
",0.89102,0.843804028565,2.6631242661420416
"CC[NH+](CC)CCC(=O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.4737,0.756830937678,4.558150771326404
"CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C)c(F)c2)NC(=S)N1
",1.78572,0.80327462367,2.9165441412698834
"O=C(Nc1nnc(-c2ccccn2)s1)NC1(c2ccccc2)CCC1
",3.801,0.726350736276,2.4074577693694774
"C[C@H]1CCC[C@@H](C)[NH+](C2CCSCC2)C1
",1.9754,0.7227557675740001,5.176241228442276
"CC(C)[C@@H](Sc1nnc(-c2cccs2)o1)C(=O)N1C[C@@H](C)C[C@H](C)C1
",4.4193,0.689023329567,3.6183826527406353
"COc1cc(NC(=O)c2cc3c(F)cccc3s2)c(OC)cc1Cl
",4.9633,0.680158630508,2.094898705252934
"O=C(NNc1cccc(Cl)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",3.0265,0.7567926633140001,2.5347589637094234
"NC(=O)c1cccnc1N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
",1.9635,0.547351839646,2.4027279292780466
"Cc1cc(Br)c([C@H]([NH3+])[C@@H]2CCO[C@@H]2C)s1
",2.5270200000000003,0.891489832137,4.741749391974715
"CCC(=O)Nc1ccc(Cl)c(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)c1
",3.3219,0.7022388146690001,2.797696719300188
"O=C(COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)NCc1ccc2c(c1)OCO2
",4.6626,0.393186334525,2.3551866868286098
"CN(C(=O)NCCCOc1ccc(Cl)cc1Cl)C1CCS(=O)CC1
",3.3148,0.7414334802399999,2.699082861395299
"COc1ccccc1N1C(SCCOc2ccccc2)=N[C@@H]2CS(=O)(=O)C[C@H]21
",2.849,0.667407936149,3.2127583417958707
"O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1
",2.4651,0.538712803381,2.003074207725641
"N#Cc1ccc(Oc2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1
",3.66208,0.604867937954,4.078623918163639
"CC(C)(C)CC(=O)N1CCC[C@@H]1c1cc[nH]n1
",2.5094,0.854762803089,3.417962451450585
"CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1
",1.8574,0.694877050434,2.337945414485148
"CCC[NH2+]Cc1cc(COc2cccnc2C)oc1C
",2.34384,0.7899709114040001,3.4008955524764577
"CC(C)(C)C(=O)N1CCC[C@@H]1c1cccs1
",3.4577,0.716567262974,2.68497217563832
"FC(F)(F)c1ccc(O[C@H]2CCN(CCn3cc[nH+]c3)C2)nc1
",1.8693,0.847472750326,3.9076099767603254
"O=C(c1ccccn1)N1CCC[C@@H]1c1ccc(F)cc1
",3.198,0.826772755841,2.30546926418878
"CC[C@H]([NH3+])Cc1cnn([C@H]2CCOC3(CCC3)C2)c1
",1.7203,0.906976580302,4.801166059440332
"Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCCCCC3)CC1)O[C@@H](C)C(=O)N2
",0.69022,0.549896645324,3.9664182979577594
"Cc1cc(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)ccc1F
",0.55852,0.8247316268089999,3.6321402074558833
"C[C@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)C[C@H](C)O1
",1.0762,0.7363550347200001,3.8759220951014495
"C[C@@H](SCC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1
",3.4022,0.682498008433,2.7576851919619667
"Cc1noc(C)c1C[NH+]1CCCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C
",2.62834,0.8927956597769999,4.462599092840839
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)N(C(C)C)C3CCOCC3)C2)cc1
",3.26322,0.801648897497,2.758920935591389
"O=C(NCc1c(O)ccc2c1CCCC2)N[C@@H]1CCN(CC(F)(F)F)C1
",2.7068,0.759110129835,3.047610326452567
"COc1cc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)ccc1F
",2.3078,0.846559341338,3.0752646977151037
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)C(C)(C)C
",1.2275,0.736852795776,2.741888231819644
"COC(=O)C[C@@H]1CCCCN1C(=O)c1cc(F)cc2cccnc12
",2.9317,0.8048032229819999,2.7396105355428606
"COc1cncc(N2CCN(Cc3cc(F)c(O)c(F)c3)CC2)n1
",1.7912,0.925080921433,2.4645742067049508
"COc1ccc(N[C@]2(Br)C(=O)NC(=O)N[C@@H]2C(=O)[O-])cc1
",-0.8438,0.499938266344,3.896023657331459
"CC(C)(C)c1cc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)n(-c2ccccc2)n1
",4.3764,0.548019324089,2.3121490278242938
"CCc1noc(C)c1C(=O)N[C@H](Cc1cc(=O)n2nc(C)cc2[nH]1)c1ccc(F)cc1
",3.04274,0.490346132696,3.4230529283679108
"CCNC(=O)CN1CCN([C@@H]2C[C@@H](C)OC2=O)CC1
",-0.5559,0.721826514208,3.0902525385935418
"c1csc(-c2noc([C@H]3CC[NH+](CC4CCCCC4)C3)n2)c1
",2.7506,0.937431915956,4.236956982602793
"CCOCCCNC(=O)c1c(Br)cnn1CC
",1.8219,0.7872211914020001,2.3484027520533233
"CNC(=S)NN=C1CCCCCC1
",1.7905,0.386626578842,2.56884224481132
"COc1ccc(CN2CCC[C@@H]2CC(=O)c2ccccc2)s1
",3.9941,0.7282942229739999,2.8112761877215
"O=C(Nc1ccn(Cc2ccccc2)n1)c1cc[n+]([O-])cc1
",1.8171,0.592982570082,2.2706872994944494
"O=C(Nc1ccc(Br)cc1Br)C(=O)N1CCOCC1
",2.0089,0.748439347406,2.1521592483140672
"CCNc1nc(Cc2nccs2)nc(N2CCOCC2)n1
",1.1873,0.8997416115279999,2.665331461623236
"COc1ccc(N[C@@H]2C[C@@H](C)Nc3cc(OC)c(OC)cc32)cc1OC
",4.0783,0.781327482831,3.060970194101845
"COC(=O)C1(NC(=O)c2cc(CC(C)C)n[nH]2)CCSCC1
",1.7768,0.8121059277089999,3.025938741802141
"CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1cncc(Br)c1
",4.508,0.69879258839,3.1578461814188614
"CC(=O)Nc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1
",3.65054,0.8810498271330001,1.9172672455013071
"O=C(NCCc1cnn(-c2ccccc2)c1)Nc1ccc(F)c(F)c1F
",3.6538,0.664431088332,2.1839550611892324
"COc1ccc(-c2nn(Cc3cccc(OC)c3)c(=O)c3noc(C)c23)cc1
",3.42542,0.51926930069,2.251337544662663
"CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccco1
",1.4456,0.646353772887,3.712225354372436
"CC(=O)NCCN1CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC1=O
",1.6458,0.844165658157,3.280470937281695
"CCOC[C@@H]1CCN(C(=O)NC[C@H](OC)c2ccccc2)C1
",2.4421,0.84134512375,2.98208025932607
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c(Br)c1
",3.69652,0.7663220206720001,1.879419549552148
"CO[C@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1
",1.8477,0.840926812987,3.4562567279611893
"CCOC(=O)c1sc(NC(=O)N(C)CC[NH+](C)C)cc1C
",0.8414200000000001,0.777143987006,3.4265480160365653
"O=C(N/N=C/c1ccccc1O)[C@H](O)c1ccccc1
",1.5759,0.587656038725,2.4715978136792174
"Cc1ccc(-c2nnn(CC(=O)N3c4ccc(C)cc4[C@H]4C[NH+](C)CC[C@H]43)n2)cc1
",1.37434,0.725101547351,4.192153698727177
"CC(C)Cc1noc(Cn2c(CO)nc3ccccc32)n1
",2.1584,0.7800263226749999,2.355978235816785
"Cc1cccc([C@@H]2CCCN2CN2C(=O)C(=O)N(C(C)C)C2=O)c1
",2.28862,0.629143240068,2.8845617490352518
"N#C/C(=C\c1ccc(F)cc1F)C(=O)Nc1cccc(C(F)(F)F)c1
",4.52928,0.479321549721,2.2332426388915754
"C[C@@H]1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1
",2.6444,0.848852149553,2.995009110136275
"CN1CCN(C(=O)CC2CCCC2)CC1
",1.3407,0.6940204135089999,1.8946615624532903
"CCn1cc([C@H](O)[C@H]2CCC[NH2+]2)cn1
",-0.3378,0.719711683731,4.820170015303979
"Cn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CCC3
",3.0875,0.782357473405,3.0839802742599614
"CC(C)c1nsc(Sc2nc(-c3ccncc3)n[n-]2)n1
",2.6219,0.7303748448440001,3.8169956362402453
"Cc1ccc(C)c(S(=O)(=O)/N=C(\[O-])[C@H](C)SCc2ccccc2)c1
",3.07284,0.577845393399,3.093655455328957
"CCC(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1
",-0.0982,0.845813358047,3.0373320890047233
"Cc1cc(Sc2ncccn2)ccc1NC(=O)N(C)C1CC1
",3.56232,0.855518635637,2.3681638038368806
"COc1ccccc1[C@]1(O)CSCCC1(C)C
",3.0459,0.867015462141,3.247109750959588
"CCc1ccc([C@H]2CCCN2C(=O)NCc2ncn(C)n2)o1
",2.0172,0.94182455191,3.302065988545676
"CN(Cc1cccs1)C(=O)Nc1ccc(F)c(C(N)=O)c1
",2.65,0.907581328971,2.094681020962673
"C[C@H]1C[C@H]1c1ccc(CN(C(=O)c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)o1
",3.8859,0.72913722009,3.3938853344459696
"C[C@@H]1CCCCN1C(=O)c1cc(C(F)(F)F)nn1C
",2.4535,0.788915291041,2.81427780629908
"CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc1
",3.979,0.601681356316,1.9223718633598743
"C#CCNC(=O)c1ccnc(OC2CCCCC2)c1
",2.1561,0.844788463035,2.395549363104937
"CC[C@@H]1CO[C@@H](C)CN1[C@@H]1CC[C@@](CO)([NH2+]C2CC2)C1
",0.4951,0.7878035326999999,5.1469412959006515
"O=CNc1ccc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)cc1
",3.065,0.750667841968,2.4374487222698686
"COc1ccc([C@H](NC(=O)c2cccc(N3CCCC3=O)c2)C2CC2)cc1
",3.7031,0.826480977409,2.521359502287849
"CCCN(Cc1ccccc1)C(=O)Nc1ccccc1N1CCCC1=O
",4.2575,0.8111255118590001,2.015319335617505
"CCC(CC)[NH+](Cc1ccc(N)cc1Cl)CC(C)C
",3.1517,0.7299082111540001,4.162730294986863
"O[C@H]1Cc2ccccc2[C@H]1n1cc[nH+]c1-c1ccccc1Cn1cccn1
",2.7204,0.607572420342,3.9696836606806314
"CC(C)Sc1ccc([C@@H](C)NC(=O)[C@H]2CCC(=O)N2)cc1
",2.6429,0.819448513832,3.0066969227230547
"C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)N1CC(=O)Nc2ccccc21
",1.7645,0.646831453073,3.460046988904665
"Nc1cccc2c1CCN(CC(F)(F)F)C2
",2.1892,0.751461987949,2.371938335488192
"COc1ccc(-n2ccnc2SCC(=O)Nc2ncc(C)s2)cc1
",3.3766199999999995,0.669476644124,2.2342080548261394
"COc1ccc(CC(=O)NCc2ccccc2Cn2cccn2)cc1
",2.7989,0.7177112826090001,1.9406773689479808
"Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cccc2cccnc12
",3.34092,0.634216220543,2.19320657095283
"C[NH+](CCC1OCCCO1)Cc1ccccn1
",0.2494,0.816441379677,4.044369345067606
"CCC(CC)CN(CC)C(=O)c1cccc(I)c1
",4.1895,0.670384300431,2.2399111873733912
"Cc1nc(N[C@H](c2ccccc2)c2[nH+]ccn2C)c2c(C)noc2n1
",2.58874,0.618063285479,3.886658153249848
"O=C1CCc2cc(OC(=O)c3ccc(C(F)(F)F)nc3)ccc2N1
",3.2043,0.6652424415829999,2.3567088085824413
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)c1
",3.90014,0.701470067027,2.2716441561524388
"CC1CCN(C(=O)[C@H](C)Sc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)CC1
",2.6343,0.667851962652,3.6974436975986786
"O=C(NCc1ccc([C@@H](O)c2cccs2)s1)C(=O)Nc1ccccc1F
",3.2853,0.575258077586,2.8341090676595257
"CN(C)c1cc(C(=O)Nc2ccc([S@](C)=O)cc2)ccn1
",2.1373,0.94314307556,2.6947623412189006
"C[C@H]1CC(C(=O)Oc2cccc3c2CCCC3)C[C@@H](C)O1
",3.6744,0.598339579552,3.352735146886271
"COCCCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccc(F)c1
",1.8879,0.818874682764,2.9897694429702883
"CCCn1c(C[C@H](O)COCC)nc2ccccc21
",2.3862,0.833522624472,2.6267827836746456
"CC[NH2+]CC1=NC(=O)C2(CC2)C([O-])=N1
",-1.9526,0.602669323463,5.473564628271415
"CCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)C[C@H]1C(=O)Nc3ccc(C)cc31)CC2
",1.82342,0.7448948720990001,4.109767331146118
"CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1ccncc1
",2.7058,0.508443004792,2.3249488740790447
"NC(=O)[C@@H]([NH2+][C@@H]1CCc2cc(F)ccc21)c1ccccc1
",1.6030000000000002,0.888264201871,3.7725499731209333
"CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)Nc1ccc(Br)cc1C)CS2
",3.54564,0.750812618445,3.1464191900391443
"CCc1ccc(N2C[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1
",2.9593,0.7575399422579999,2.501559572351645
"C[NH+](C)C(C)(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1
",0.7337,0.7523934045199999,3.0436833432000534
"CC1(C)CCCC[C@@H]1[NH2+]C[C@H]1CCCOC1
",1.9452,0.786219702101,4.380607001950139
"Cc1ccc(C[NH2+][C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)o1
",0.54592,0.820814943475,5.534106908904652
"COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(F)(F)F)c1
",3.6513,0.652714654578,2.1781326138289163
"Clc1ccc2nc(N3CCC[C@H]([C@@H]4CCC[NH2+]4)C3)nn2c1
",1.3249,0.920519226116,4.3776432733690696
"O=C(Cc1c(F)cccc1F)NC[C@H]1CC[C@H](C(=O)[O-])O1
",-0.079,0.8495906600049999,3.4577544824047517
"COc1nc(NCCC(C)C)ccc1N
",2.1304,0.7824453154000001,2.2599458767776515
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(N2CCOC2=O)cc1
",3.8338,0.874614865158,3.2577971582351406
"CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H](C)C(=O)N1CCCC1
",0.647,0.8174324188950001,3.451650268256243
"Cc1ccc(-n2c(C)nc3nc(N4CCC(C)CC4)[nH]c(=O)c3c2=S)c(C)c1
",3.99985,0.641066455892,2.8675998523549713
"O=C(Cn1ccccc1=O)Nc1ccc(Br)c2ccccc12
",3.4027,0.7656121268780001,1.971648631912032
"O=[N+]([O-])c1ccc(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)o1
",0.9059,0.649300879659,4.631521590136954
"CCO[C@H]1C[C@H]1C(=O)N1CCc2c(sc(N)c2C#N)C1
",1.51168,0.923960499132,3.6475331370911914
"N#Cc1ccccc1OCC[NH+]1CCC[C@@H](O)C1
",-0.02332,0.808720823768,4.350431541994288
"CCOc1ccc(/C=N\N2[C@@H](C)CCC[C@@H]2C)cc1OC
",3.6907,0.7542348989200001,3.0559066875929015
"COCCCn1c(C(=O)Nc2ccc(C)cc2)cc2c(=O)n3ccccc3nc21
",3.24642,0.504631629116,2.3363961541440244
"CC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)c1
",3.6252,0.7741821866040001,2.2893109859582097
"COCCNC(=O)CNc1cnc2ccccn2c1=O
",-0.131,0.740455296514,2.303014580816539
"Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(C4CCOCC4)C3)cc2)c1C
",2.65154,0.696482854602,3.670044813315295
"N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCC[C@@H](O)C2)cc1
",0.45638,0.885977606822,2.7764612326458376
"CCCC[C@@H](C)[NH2+]Cc1ccc(C(=O)[O-])cn1
",0.0872,0.748732281037,4.261570307424399
"C[C@@H]1CC(=O)Nc2c1c(NC(=O)c1ccc(Cl)cc1)nn2C
",2.7715,0.8884661675839999,3.0380786349156983
"CC[C@H]1CCC[C@@H](NC(=O)NC[C@H](O)c2ccc(OC)c(OC)c2)C1
",3.0052,0.6987527845720001,3.07096704834503
"CC(C)(C)OC(=O)N(CCNC(=O)N1CCC[C@H]([NH+]2CCCC2)C1)C1CC1
",1.2386,0.7619606024179999,4.124939186603534
"CC[C@@H](C)[C@@H](C)N(C(=O)N[C@@H]1CCS(=O)(=O)C1)C1CC1
",1.7821,0.847678553251,3.727808439407223
"COc1cccc([C@H](CNCc2ccccc2Br)N2CCCC2)c1
",4.3844,0.728331422157,2.4787066441401464
"O=C(C[C@@H]1CSCC[NH2+]1)NC[C@H]1CCCC[C@@H]1CO
",-0.0298,0.684715250625,4.589271029419177
"COc1cccc(CS(=O)(=O)[C@H]2[C@H](O)CC[C@]3(C)[C@H](OC(C)=O)CC[C@@]23C)c1
",2.8714,0.7452049082860001,4.093734377177668
"CCN(C(=O)NC1CCC(C)(C)CC1)[C@@H](C)c1cccnc1
",4.1429,0.873269864847,2.9647416866180962
"Cc1ccc(-c2nc(CCNC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)co2)cc1
",2.90862,0.612711174611,2.2636986989176755
"Cc1nn(CCO)c(C)c1C[NH+]1CC[C@H](C)C[C@H](C)C1
",0.94314,0.874631692591,4.704507391775609
"CCCC[C@@H]1CCC[C@H]1NC(=O)NCCNC(C)=O
",1.7806,0.621022469352,2.9641558767648046
"CNC(=O)c1ccc(OC)c(NC(=O)N[C@@H](c2ccccn2)C(C)C)c1
",2.9686,0.7346458411460001,2.6212037142291735
"Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Cl)cc3C)CC2=O)cc1
",3.94404,0.870833038502,2.3334576037992982
"COc1ccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4Cl)c4cc(C)ccc4n3n2)cc1
",4.31522,0.393368075029,2.4188740345324518
"O=C(CC[C@@H]1CCCO1)CCC(F)(F)F
",2.8572,0.712027629204,2.9167375030441023
"C#CCN(CC(=O)N(C)[C@H]1CCCC[C@H]1C)[C@@H]1CCS(=O)(=O)C1
",1.1458,0.713535887153,3.8542909697576064
"Cc1ccn2/c(=N/C(=O)Cc3ccccc3OC(C)C)[nH]nc2c1
",2.42802,0.800884434544,2.8881952474289316
"CS(=O)(=O)c1ccccc1C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.1968,0.619060579055,2.177520132497712
"O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1
",2.5779,0.392869083198,2.21187876867168
"C[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)c1nc2ccccc2[nH]1
",3.9855,0.6862311768430001,2.5653103919701152
"O=C1C[C@@H](C(=O)N2CCC3(CCO3)CC2)CN1Cc1ccccn1
",1.2116,0.846332688878,3.3893091799424475
"CC1(C)CN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CCO1
",2.4009,0.932149844017,2.802256069107999
"C#CCN1CCN(CC(=O)N2CCN(c3cccc(F)c3C#N)CC2)CC1
",0.59678,0.741446437229,2.4368654223774837
"CC[NH2+][C@H](Cc1nc(C)c(C)s1)[C@H]1Cc2ccccc21
",2.59424,0.89736425892,4.097269921359553
"COCCn1c(SCC(=O)C2=c3ccccc3=[NH+]C2)nc2ccccc21
",-0.0914,0.61217085832,3.1957432546458464
"C#CCOc1cc(F)ccc1NC(=O)N1CCCC1
",2.4654,0.8495927196590001,2.165577148652721
"C[C@@H]1CCCC[C@H]1[NH+](C)CC(C)(C)[C@@H](C)[NH3+]
",0.7364,0.723372858427,5.489273975857545
"COC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1
",2.8479,0.833728663669,1.7934729406071137
"O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2C1
",0.7822,0.855600627583,3.1655854341230505
"CCn1nc(CC(C)C)cc1C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1
",1.6887,0.8004882398790001,4.097115052131634
"O=c1c2cccnc2ncn1Cc1ccc(OC(F)F)cc1
",2.4412,0.7424020430920001,2.1716420385054374
"CCNC(=O)COc1ccc(NC(=O)c2cccc3ncccc23)cc1
",3.002,0.709366556794,1.8234725663867373
"C=CCCCN(C)S(=O)(=O)c1ccc(F)cc1F
",2.5515,0.58963888272,2.304493310607299
"CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1
",2.7796,0.8536751072579999,2.418579557221797
"O=C(Nc1cnc2ccccc2n1)c1cc2cc(F)ccc2oc1=O
",3.1276,0.5614160559179999,2.1948320054074117
"O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",4.6746,0.568553030368,3.9904881922370286
"COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2ccccc2)cc1
",2.8684,0.688754539838,3.3270963711323702
"O=C(CSCC(=O)N1CCOCC1)NCc1ccccc1Cl
",1.5482,0.859697608243,2.0292618187252174
"Cc1ccccc1C[NH+]1CCN(CC(=O)NC(C)(C)C)CC1
",0.61022,0.871049115608,3.3433220961527086
"CC(C)(C)NC(=O)CNC(=O)Nc1cc(Cl)ccc1F
",2.5153,0.8015142756460001,1.9734359695568957
"C[C@H]1CCC[C@H](C)[NH+]1Cc1cccc(N)n1
",1.0096,0.791923610639,4.586897904960171
"CCc1noc(CC)c1CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
",3.3595,0.4585984543399999,2.7132999368571507
"CC(C)N(C(=O)[C@H](C)[NH3+])[C@@H]1CCCC[C@@H]1[NH+](C)C
",-0.6905,0.718222485385,5.214545626750437
"COc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)c(OC)c1OC
",2.67422,0.612024625945,3.0246956613180824
"C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1ccc(-c2cscn2)cc1
",2.3152,0.8401415461339999,2.934708735798424
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)/N=c3\sc4cc([N+](=O)[O-])ccc4n3C)C2)cc1
",2.6848,0.398384972002,2.9906233805315274
"C[C@H](NC(=O)[C@@H]1CCO[C@@H]1C)c1ccccc1Cl
",2.9422,0.906105548701,3.2128874139844767
"O=C(C1CC1)N1CCC(C(=O)N2CCN(c3ncccc3F)CC2)CC1
",1.5179,0.827919141091,2.1855997597339325
"O=C(N[C@H]1c2ccccc2C[C@H]1O)c1ccc(OC2CCC2)cc1Cl
",3.6594,0.854088811347,2.936859214000835
"CC(C)C[C@@H](C(=O)NCc1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",3.3221,0.589339942742,3.3093111805998165
"CCN1C(=O)c2ccccc2N[C@H]1c1cn(C)nc1C(C)(C)C
",3.304,0.909218889766,3.1836362504865985
"N#C[C@H]1COCCN1CC1=Cc2cc(Cl)ccc2OC1
",2.34018,0.839533611472,3.4379318636582767
"CCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCCC1
",3.26684,0.824356347492,2.00209083528628
"COc1ccccc1[C@@H](Nc1ccc(Cl)cn1)c1ccccn1
",4.3401,0.725996265115,2.571644910483318
"CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3nc4ccccc4o3)C2)CC1
",2.7813,0.844082257161,2.819677333099923
"Cc1cccn2cc(CN[C@@H](C)c3ccc(F)c(Cl)c3)[nH+]c12
",3.70512,0.7590546811810001,3.787040820165669
"CCS(=O)(=O)[C@H]1CSCCN1CCCCCS
",1.8961,0.578687171531,3.4246734170807005
"CCC[NH2+][C@H]1CC(C)(C)c2cc3c(cc21)OC[C@@H](C)CO3
",2.7897,0.923130281888,4.446424288635925
"CC(C)(C)NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1
",2.7477,0.9007103846100001,2.7155289375208
"CCNS(=O)(=O)[C@@H]1CCN(c2cc(N3CCCCC3)ncn2)C1
",0.9849,0.873964034728,3.0938841026344512
"COc1ccc(C2(O)CC[NH+](C[C@H](O)c3cccc(OC)c3)CC2)cc1
",1.3037,0.736762693982,3.6654340156844745
"CC[C@@H](C)n1ncc(C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)c1C1CC1
",3.1099,0.789359588291,3.2961627760652465
"COCCN(C(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2)[C@@H]1CCS(=O)(=O)C1
",3.1748,0.733078563073,3.48661796941244
"O=C(C#Cc1ccccc1)NCCCN1C(=O)COc2ccccc21
",1.97,0.69064833857,2.3743958094116278
"Cc1occc1C(=O)NC1CC[NH+](CC(C)(C)C)CC1
",1.41122,0.887801608047,3.74031411706976
"NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(C(F)(F)F)cn2)CC1
",0.9935,0.860244075326,3.731264422989829
"O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1ccc(F)cc1O
",2.2311,0.903282992659,2.6679566900470384
"COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccn23)cc1
",5.0322,0.398064399969,2.3599963965686896
"O=C([C@H]1CCc2cn[nH]c2C1)N1CCC(OCc2ccccc2F)CC1
",2.8615,0.908520154643,3.054960293176542
"CC(C)c1cc(NC(=O)[C@H]2COc3ccc(Br)cc32)[nH]n1
",3.4103,0.873575752751,3.3252710720555694
"COc1ccc(NC(=O)c2c([O-])n(C)c3ccccc3c2=O)cc1
",1.873,0.8025093329780001,2.3021466960680907
"C#CCCOc1ccc(CN2CCC[C@@H](CN3CCOCC3)C2)cc1
",2.6329,0.5599019138260001,2.7281096085513017
"CCN(C(=O)[C@@H](C)n1nc(-c2ccc(F)cc2)ccc1=O)c1ccccc1
",3.6635,0.67470197002,2.632818911299889
"Cc1cc(F)cc(NC/C=C/c2ccccc2)c1
",4.25942,0.808761771182,2.0756893904889573
"CS/C(=C\[N+](=O)[O-])Nc1ccccc1
",2.5371,0.611479108652,2.484333840130008
"Nc1cc(C(=O)[O-])c(-c2ccc(F)cc2O)cn1
",0.539,0.8221377870100001,2.8835623647674247
"O=S(=O)(Oc1cccc(F)c1)c1cc(F)cc(F)c1
",2.8716,0.8093739118019999,2.078593618080731
"Cc1sc(NC(=O)c2ccon2)nc1-c1ccc2c(c1)CCC2
",3.84752,0.768955666142,2.481898900413558
"CCCOCC[NH+]1CCC[C@H](c2cc(N3CCOCC3)nc(C)n2)C1
",0.81052,0.75050680331,4.316107430804289
"Cc1ccc(C)c(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)ncn3n2)c1
",4.06034,0.365829846714,2.680317967918654
"C[C@H]1CCN(C(=O)NCc2ccccc2C[NH+]2CCCC[C@@H]2C)C[C@@H]1O
",1.5562,0.7701778636839999,4.439588580706465
"C[NH2+]C[C@H]1CCCO[C@H]1c1ccc(Cl)c(F)c1
",2.14,0.886487989502,3.9620863960677815
"CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](N(C)Cc1ccco1)CC2
",3.2155,0.636511061752,2.9826159998548576
"COc1ccc(Cn2cc3c(-c4ccccc4)nnc-3c3cc4c(cc32)OCCO4)cc1
",5.0312,0.389033845644,2.407554454946545
"O=C1[C@H](c2ccc(Cl)cc2Cl)[C@@H]2CC=C[C@@H]2N1O
",3.2531,0.624624332691,3.9192489524460172
"Cc1cc(C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)no1
",4.24862,0.581988232555,2.614470850826244
"COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)sc2C)cc1OC
",3.03942,0.7301951482369999,2.332996302059112
"Cn1cnnc1-c1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1
",2.3926,0.7298166850650001,2.511771647226764
"CCN(Cc1ccncc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2
",2.5322,0.666351448117,4.414436123366683
"CCN1CCO[C@@H]([C@H]([NH3+])c2ccc(Cl)c(Cl)c2)C1
",1.9971,0.929369491461,3.6833288556037536
"CCC[C@H](CS)CN1CCS(=O)CC1
",1.3968,0.7346615253859999,3.7250582128245138
"CC[C@@H](C)n1ncc(C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)c1C1CC1
",1.7428,0.800478115308,3.4063100775531887
"CCS(=O)(=O)Nc1ccccc1[C@@H]1N=C(CNC(=O)[C@@H]2N=NC3=C2CCCC3)[C@H](C)O1
",3.0852,0.661378980986,4.5116449853012535
"CC(C)[NH2+]C[C@@H](C)[C@@H](C)[NH+](C)CC1CC1
",-0.0925,0.609029496507,5.838549911530207
"CC(=O)N1CCN(Cc2cc(NCCOc3ccc(F)cc3F)cc[nH+]2)CC1
",1.9339,0.737426723948,3.0704067754318927
"Cc1cnc(I)c(C)c1
",2.30304,0.495335402657,2.696391468764018
"Cn1cc(C[NH2+]C2CN(C(=O)OC(C)(C)C)C2)c(C(C)(C)C)n1
",1.4003,0.923964060309,3.531149003743064
"COc1cc(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(OC)cc1Cl
",2.3772,0.760529694736,2.7850591947007004
"CC[C@H](C)C(=O)N[C@H]1CCc2cc(N)ccc21
",2.4184,0.786319923243,2.8977297266733477
"O=C1CCc2cc(S(=O)(=O)N[C@@H]3CCSC3=O)ccc2N1
",0.8817,0.873354920379,3.0659185296826883
"Cc1cccc2c(=O)n(CCCC(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)cnc12
",2.27392,0.599779913783,2.2603681709041936
"N#Cc1ccc(NC(=O)c2csc(-c3cccs3)n2)cc1
",3.99558,0.766902996348,2.095773254732295
"O=C(Nc1ccc(-c2csnn2)cc1)N(Cc1ccccc1)C[C@H]1CCCO1
",4.4182,0.643291294092,2.748178826888786
"Cc1nn(-c2ccc(Cl)cc2F)c2ncc3c(c12)C(=O)N(c1ccc(F)c(Cl)c1)C3=O
",5.11452,0.375388474901,2.588319624890412
"C=CCOC(=O)c1conc1-c1ccc(Cl)cc1
",3.3378,0.615561040049,2.3960335255394263
"COC(=O)/C(CC(=O)C(C)(C)C)=N/NC(=O)c1ccncc1
",1.3457,0.508293726165,2.604288155100706
"CC1=NNC(=N)Nc2c1c(=O)n(-c1ccccc1)c1ccccc21
",2.66457,0.642651668524,2.977732469541859
"CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1
",4.0857,0.654549737937,2.2729768174957705
"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21
",0.4865,0.401648757353,3.867384136426617
"CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccn23)cc1
",3.5321,0.314398357337,2.461541291014985
"O=C(CCc1ccccc1Cl)Nc1cccn(Cc2ccccc2)c1=O
",4.1213,0.685913551093,1.9073544125405828
"CC[C@H]1CCCCN1C(=O)NCCNC(=O)c1ccccc1Cl
",3.0439,0.801966857076,2.4377271042482214
"Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)cc12
",4.91942,0.291844887216,2.3982308980986105
"CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+]([C@@H](C)CC)C3
",2.4388400000000003,0.607867131765,4.30366035089788
"CCN(CC)C(=O)CSc1nnc(-c2sccc2C)o1
",3.06702,0.758270559592,2.521361399787043
"CCC[C@@](C)(CO)NC(=O)N[C@H](c1ccc(F)cc1)C1CCC1
",3.5172,0.7026256896899999,3.1864527190691914
"COc1ccc2nc(C(=O)NNC(=O)c3c[nH]c4ccccc34)ccc2c1
",2.7995,0.486532630186,2.1254141275184946
"CCCC(=O)Nc1nnc(SC[C@H]2[NH+]=c3cc(C)c(C)cc3=[NH+]C2=O)s1
",-2.00496,0.414817020424,4.414627818549509
"Cc1cc(C)c(C(=O)CSC[C@H](O)CO)cc1C
",1.88096,0.778377686763,2.810992535372812
"CCOc1ncccc1C(=O)NCC(C)(C)[NH+]1CCCCC1
",1.0575,0.8372989819810001,3.498085888204127
"CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2c1CCCC2
",4.0595,0.4957791184880001,2.2907512847307085
"CN(C)c1ncc(NC(=O)C(c2ccccc2)c2ccccc2)cn1
",3.3132,0.7648271783600001,2.116157005407411
"Cc1n[nH]c(C)c1CCNC(=O)c1coc(CN2CCc3ccccc3C2)n1
",2.54534,0.6860048363150001,2.5685254933806116
"N#CC(F)(F)c1ccccn1
",1.69698,0.621672780287,2.8852049516818465
"CC(C)CC[C@H](C)NC(=O)N1CC[C@H](C)[C@@H](O)C1
",2.2234,0.812237598489,3.29645137552294
"C[NH2+]C[C@@H](CCC[C@@H]1CCCO1)c1ccc(Cl)cc1
",2.9661,0.8095684244320001,3.6993326388706236
"O[C@H]1CCCC[C@H]1Cc1cnoc1
",1.7682,0.7614442235009999,3.52809549541014
"CC(C)c1nc(C[S@@](=O)Cc2cc(-c3cccs3)on2)no1
",3.3584,0.6728495933230001,3.5191319226116096
"CN(C)c1ccc(NC(=O)C(=O)NCc2cc(Br)ccc2F)cn1
",2.3041,0.781019993098,2.251299936857152
"COc1ccc2c(c1)C[C@H](C(=O)N1CCN(c3[nH+]cccc3C)CC1)CO2
",1.71762,0.834275476754,3.55034205050886
"CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccc(C)s2)C1
",3.49202,0.8074775117990001,3.756187599137947
"COc1cccc(N2C(SCc3c(F)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",3.7627,0.702725140006,3.3646889703796647
"CC(C)CC1(C[NH2+][C@H]2CCC[C@@H]2C#N)CCCC1
",2.84858,0.793650494873,4.589760692707827
"Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCCN21
",2.64284,0.42965069904,4.204150577170696
"COCCNC(=O)[C@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccccc2F)C1
",2.8342,0.774070583766,2.786861781966812
"CC(C)=CCC[C@@H](C)C[C@H]1OCC[C@@H](C)O1
",3.9105,0.639724682953,3.897971400403833
"Cc1c(C[NH2+][C@@H]2CCCc3ccccc32)c(C(=O)[O-])c(C)n1Cc1cccc(Cl)c1
",3.31114,0.6503229625060001,3.7880605425715768
"O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)Cc1ccccc1
",2.5373,0.778625514667,2.4478907142291733
"COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@@H](c4cccs4)[C@@H]32)cc1OC
",5.4839,0.376702875018,3.7065068026214534
"C/[NH+]=C(/NCc1nnc2ccccn12)N[C@@H]1CC[NH+](C2CCCC2)C1
",-1.9253,0.409602411238,5.035441164748981
"C[NH2+]C[C@H](C)C(=O)NCC(C)C
",-0.4121,0.604875850637,3.973183590143575
"O=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCCCCC1
",3.6983,0.792713180819,2.103316121997944
"Cc1nnc2ccc(Sc3nnnn3C3CCOCC3)nn12
",0.92192,0.713730318682,2.892730221092084
"C[C@H](CNc1cncc(Cl)n1)CN1CCOCC1
",1.5102,0.8874124573350001,2.9630829939526944
"COC(=O)C[C@]1(O)C(=O)C=C(c2ccc(C)cc2)N1c1ccc(OC)cc1
",2.68552,0.815734357938,3.0370671866035335
"CC(C)[NH+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1cccc(Cl)c1
",1.6863,0.771492313645,4.3004108078897145
"O=C(N[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])OCc1ccccc1
",0.8534,0.8454644162489999,4.4102276714323425
"CCOC(=O)[C@]1(NC)CC[C@H](n2ccc(C)n2)C1
",1.43782,0.831023477006,3.733515624834524
"Cc1nn(C)cc1[C@H](C)NS(=O)(=O)N(C)C(C)C
",0.96412,0.88210681823,3.132251272831005
"C[C@@H]1C[NH+](C2(C[NH3+])CCSCC2)C[C@@H]1C
",-0.3352,0.6925146661839999,6.112607392510767
"Cc1ccc(NC(=O)C(=O)Nc2cc(F)ccc2F)cc1N1CCCC1=O
",2.97722,0.8042222832829999,2.1504305772226378
"C[C@H]1CC(C(=O)N(Cc2ccccc2)CC(F)F)C[C@@H](C)O1
",3.4839,0.81455986421,3.3680808231112227
"CCSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)CCCC1=N2
",4.0882,0.744527288211,3.570766581427945
"O=C(NC1COC1)[C@H]1CC=CC[C@H]1C(=O)[O-]
",-1.1663,0.6458216290950001,3.9113705623028285
"O[C@@H](CNc1ccc(Cl)c(Br)c1)c1ccco1
",3.841,0.872268468846,2.7829109989137617
"Cc1noc(C)c1[C@H](C)NC(=O)N(C)CCCOc1ccccc1
",3.46294,0.772028017476,2.7684295603284355
"Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1
",3.07402,0.929312946875,1.6546989435245187
"O=C(CCCC[C@H]1CCSS1)Nc1nc2c(s1)CCC2
",4.2844,0.59922756575,3.2030506785663366
"CC(C)[C@@H]1C(=O)NC(=O)C[C@@]12CCc1ccccc1C2
",2.4804,0.796925831419,3.914160109109448
"N/N=C1\CCCc2c1[nH]c1ccc(C(F)(F)F)cc21
",3.1858,0.550547751592,2.764386534235694
"Cc1cc(C(=O)N(C)C[C@H](O)C2CC2)c(C)n1[C@@H](C)c1ccccc1
",3.55714,0.852863811496,3.182087905607488
"CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(CCC[NH+](C)C)C3=O
",2.5743,0.679383152053,3.5181001805806265
"O=C1c2ccccc2C(=O)C1(Nc1cccc(F)c1)c1ccccc1
",4.2123,0.7022542565600001,2.266589697715105
"CCOC(=O)CN(C)C(=O)CCc1cccc(F)c1
",1.7798,0.743404504572,1.9022042689683032
"CC1=Nc2nc(NC(=O)CCC(=O)[O-])nn2[C@@H](c2ccc(Cl)cc2)C1
",1.4856,0.875903427155,3.4962477136894075
"C[C@@H]1CCCC[C@@H]1NC(=O)CNc1cccc(-c2nnnn2C2CC2)c1
",2.7818,0.8281892199070001,3.0804595344601164
"CCN(CC1CC[NH2+]CC1)c1ccc([N+](=O)[O-])c(C)c1
",1.70292,0.663676371127,3.474614696490339
"Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(O)c1C
",2.79484,0.736074096063,2.1676663911709024
"Cc1ccc(C(=O)NNC(=O)NCc2ccc(OC(C)C)c(F)c2)o1
",2.65852,0.7210299644600001,2.260920132497713
"CCn1c(=O)oc2cc([C@@H](O)C3(C)CCCC3)ccc21
",3.2281,0.92069000522,3.204112272904202
"CCn1nc(C)c2nc([C@@H](C)Cl)n([C@H](C)CCOC)c21
",3.45842,0.750826414024,3.728701635259688
"CCc1nn(C)cc1CNc1ccc(I)c(C)[nH+]1
",2.32172,0.855195758532,3.9244634259919136
"CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)C(=O)Nc1ccc2c(c1)COC2
",2.6128,0.8102215179109999,3.447604124554952
"Cc1ccc(Cl)c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1Cl
",4.7991199999999985,0.5577065880309999,2.2539686619781847
"C[C@@H](C1CC1)[NH+](CCC(=O)N1CCOCC1)Cc1ccccc1
",1.1189,0.8282161657279999,3.8321027690192415
"C[C@@H](Cn1cc[nH+]c1)NC(=O)C[C@H](C)c1ccccc1
",2.0007,0.863178602023,3.8872893545579337
"OC1(CNc2nc[nH+]c3c2CCCCC3)CCCCC1
",2.2717,0.834337234507,3.625584374270187
"CCCNC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1cc(OC)ccc1OC
",3.1473,0.7620194347079999,3.0047170132228977
"CC(=O)N(c1nc(CSc2nccn2Cc2ccccc2)cs1)c1ccccc1F
",5.5039,0.347340563706,2.4724607701387207
"C[C@@H](NC(=O)N1CCC[C@@H]1COc1ccccc1)c1cccc(C#N)c1
",3.87228,0.862236004401,2.848071226767809
"CCOC(=O)N[C@@H](C(=O)Nc1cc(C(C)C)n[nH]1)C(C)C
",2.2423,0.751557822034,3.0416788342086716
"Cc1c(C(N)=O)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC(C)C
",3.10122,0.545034633907,2.5185939599827645
"CCc1nn(C)cc1/C([O-])=N/S(=O)(=O)c1cccc2cnccc12
",1.0265,0.5272718357199999,3.1185097270669413
"O=C(CCc1cc2n(n1)CC[NH2+]C2)Nc1ccc(CC(=O)NC2CC2)cc1
",0.3525,0.673291510139,3.110919452962282
"Cc1nc(-c2ccc(N)cc2)cs1
",2.70072,0.6989398787379999,1.8468027437718195
"C[C@H]1CCC[C@@](CO)([NH2+]Cc2cncn2C2CC2)C1
",1.2226,0.850133840424,4.5472681167261015
"CC(C)c1nc(NC(=O)N2CC[C@]3(CCOC3)C2)n(C)n1
",1.5828,0.906401005401,3.9394669721796216
"COc1cc([C@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCC(N)=O
",1.75402,0.736833242508,3.745231995998578
"O=C(Nc1cccc(CNc2nc3ccccc3o2)c1)c1ccccn1
",4.0872,0.54871074239,2.0955535653877355
"COc1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1
",2.7016,0.8505638429889999,1.9340856467993817
"O[C@@H](CN1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1
",2.639,0.85394501117,2.6347057809561285
"Cc1nc(-c2ccccc2)sc1CCNC(=O)c1ccccc1
",4.0910199999999985,0.739807692526,1.8446699681517915
"C[C@H](Cc1nc2ccccc2s1)[NH+](C)CCCc1n[nH]c(N)c1C#N
",1.55178,0.604599960293,4.374183591032253
"COc1ccc(C(=O)Nc2ccc(I)cc2C)cc1Cl
",4.51392,0.7348292966,1.7744774737131161
"Cc1ccc(CN(C)S(=O)(=O)c2cn(C)c(C)n2)s1
",1.91914,0.871587083169,2.6352380837960108
"COc1ccc(NC(=O)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1F
",2.7137,0.836984129648,2.99584701371365
"CN(Cc1ccc2c(c1)OCO2)C(=O)C/C=C/c1ccc(F)cc1
",3.6163,0.8203415360840001,2.263710395963264
"Cc1noc(C)c1[C@@H](C)[NH2+][C@H]1CCSc2ccc(Cl)cc21
",3.80634,0.905203492818,4.244979177814545
"CC(C)Cn1cc[nH+]c1CNC(=O)N[C@H](CO)c1ccc(Cl)c(F)c1
",2.2835,0.700878388078,3.845031899069245
"NS(=O)(=O)CC1CC[NH+](Cc2ncc(-c3ccccc3Cl)o2)CC1
",1.0784,0.8344968238330001,3.686142984985493
"Cc1nc(-c2ccc(N3CCN(C(=O)Nc4ccc(C)c(C)c4)CC3)[nH+]c2)no1
",2.83006,0.734083008258,3.073265106878038
"CCC[n+]1c(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)csc1Nc1ccccc1
",5.4209,0.46802859215,2.59295139591009
"N#Cc1cc(F)c(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(F)c1
",2.46948,0.8433682013959999,2.305210172364337
"CC1(CNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)Cc2ccccc2C1
",2.2539,0.8572127021439999,3.2991364065368654
"CC(=O)Nc1ccc(Nc2nccc(OCc3ccccc3)n2)cc1
",3.7576,0.6966899542839999,1.9120784226887613
"CC[NH+]1CCC[C@@H]1CNC(=O)Cc1nc(-c2ccccc2)oc1C
",1.37592,0.8510856098039999,4.018579290458046
"Nc1ccc(CCNC(=O)Cc2ccc(F)c(F)c2)cc1
",2.4484,0.830748235053,1.81322249918054
"COc1cccc(CO[C@@H](C)C(=O)N2CCc3ccc(O)cc3C2)c1
",2.8908,0.901078646307,2.6181153038457303
"C[C@@H]1C[C@@H]1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",2.1691,0.729025924525,4.3296438831456046
"CC(C)c1cc(C(=O)NC[C@@H]2Cc3cccc(-c4ccncc4)c3O2)[nH]n1
",3.3286,0.716360325334,3.106784062343179
"Cc1cc(C)c2c(N3CCO[C@H](CC(C)C)C3)ncnc2n1
",2.8929400000000003,0.865041061547,3.12098275564954
"COC(=O)c1cccn1C1CC[NH+](Cc2cccc(-c3cnn(C)c3)c2)CC1
",2.0952,0.693827196675,3.5203579720130915
"Cc1ccc(Cl)cc1NC(=O)N1CCCN(S(C)(=O)=O)CC1
",2.14762,0.895566500832,1.977722587955988
"O=C(CN1C(=O)/C(=C/c2ccccc2O)SC1=S)Nc1nccs1
",2.6886,0.627031029515,2.3944312202796105
"COc1cccc(CNc2ccc(S(=O)(=O)C3CCCC3)cc2)c1
",4.0236,0.828093124831,1.9777953457960376
"CCc1nnc(NC(=O)[C@@H]2CCCC[NH+]2Cc2ccc(F)cc2)s1
",1.8157,0.871586795635,4.1052923339363065
"Cn1nccc1C(=O)N1CCC(OCc2ccccc2F)CC1
",2.3806,0.8701952096109999,2.257306206540268
"CCCS(=O)(=O)[C@@H](C)C(=O)N[C@@H](c1ccccc1)c1nccn1C
",1.839,0.832428824826,3.1043552405948662
"CCN1C(=O)C=C(c2ccc(Cl)cc2)Nc2cc([N+](=O)[O-])ccc21
",4.0677,0.648212436488,2.535053469891281
"Cc1ccccc1CNC(=O)c1ccc(Cl)nc1
",2.97342,0.8539666631180001,1.738506828706848
"O=C(CCCOc1ccccc1)Nc1cccc2cccnc12
",4.0325,0.674236313037,1.7426605874534715
"C[C@@H](C(=O)Nc1nccs1)[NH+](C)CCc1cccs1
",1.289,0.853293244904,4.128609142367127
"Cc1nc2c(c(C)c1CCC(=O)N1CCCSCC1)c(=O)[nH]n2C
",1.7765400000000002,0.924395420194,2.865858751177159
"OCCc1cnc2ccccn12
",0.8691,0.7220527062950001,2.4542984844847613
"Clc1ccc(C[N+]23CCC(CC2)C(=C(c2ccccc2)c2ccccc2)C3)cc1
",6.5825,0.436500906158,3.4394732420096314
"C[NH+](C)C[C@@H]1CSCCCN1S(=O)(=O)Cc1cccc(F)c1
",0.6075,0.864362187936,3.821394145634489
"CC[NH+](CC)CCCNC(=O)N[C@@H]1CCCn2c(C)nnc21
",0.03542,0.639815312166,4.121128413217777
"Cc1ccc(-n2ncc3c2ncn2c(-c4ccccc4)nnc32)cc1
",3.43862,0.488029413099,2.2348867871121936
"Cc1ccc(N)c(N(CCO)CCO)c1
",0.36822,0.627641601809,2.294331617865831
"C[C@@H](c1nc2ccccc2s1)N1CC[NH+](CC(=O)N2CCCCC2)CC1
",1.5703,0.892543182756,3.7967060421643968
"CCOC(=O)N1CCN(C(=O)N2CCOCC2)CC1
",0.2127,0.700833588536,2.0455643281399016
"Cc1nc(CC(=O)NC[C@@](C)(O)c2ccc(F)cc2)cs1
",2.15702,0.892571145349,2.7218530573992723
"O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
",0.3781,0.596116216224,5.450151702266654
"CCO[C@@H](C)c1nc(CNc2cc(Br)ccc2C)cs1
",4.92362,0.764175442839,2.8734067783987083
"COc1cc2nc(N3CCC(CO)CC3)nc(N)c2cc1OC
",1.4379,0.889531383029,2.2788467552223555
"Cc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)c2ccco2)n1
",4.1314199999999985,0.6749506030779999,2.093526859145223
"CCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(O)c2)n2c1nc1ccccc12
",3.2758,0.474999238833,3.261301833479489
"Cc1nn(CC(=O)NCc2ccnc(OC(C)(C)C)c2)c(C)c1[N+](=O)[O-]
",2.29684,0.624958414415,2.553889489463661
"O=C(c1ccc[n+]([O-])c1)N1CC[C@H](Nc2ccccc2)C1
",1.6466,0.693795215451,2.727523992738666
"CS(=O)(=O)[C@H]1CCC[C@@H]([C@H](O)Cc2ccc(F)cc2)C1
",2.3325,0.929429837957,3.291512426740645
"COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCc3c(C)noc3C)c(OC)c1)C2
",4.71864,0.474948620506,2.519100203934398
"CC(=O)c1c(C)cc(C)c(CSCc2nnnn2-c2ccccc2)c1C
",4.22356,0.586843589879,2.4996461385679805
"CC[C@@H](c1ccccc1)[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1
",2.767,0.840485334156,3.3316503860176265
"Cc1onc(-c2c(Cl)cccc2Cl)c1CO
",3.44912,0.877796075076,2.2760914823413376
"O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1nc2ccccc2s1
",5.4651,0.487230081233,2.2999481645822257
"CC(=O)c1ccc(OCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
",5.3370000000000015,0.527662199889,2.004841548882556
"CCOc1ccc(NC(=O)[C@H](C)Sc2c([O-])on[n+]2-c2ccccc2)cc1
",2.5429,0.495510654408,3.2333251366534843
"N#CCNC(=O)C[NH+]1CCCC[C@H]1[C@@H]1CCCC1=O
",-0.56722,0.695407452868,4.895908931517082
"O=C(Cc1c[nH]c2ccccc12)Nc1cc(Cl)cc(Cl)c1
",4.6559,0.6925266183140001,1.9042059281244776
"C[C@@H](CNC(=O)CCc1nc(-c2nc[nH]n2)no1)c1ccccc1
",1.7072,0.6891387324029999,3.177893896887399
"CCc1nn(C)cc1NC(=O)Nc1cccc([C@H](C)OC)c1
",3.3339,0.873607040157,2.926882670224652
"Fc1ccc2ccc(NC[C@@H]3CCCN(c4ncccn4)C3)nc2c1
",3.4924,0.772054290596,2.7644669890086817
"CCC[C@H]1C(=N)NC(=O)N1CC(C)C
",1.81357,0.7141279071,3.7029483135761527
"CC[C@H](C)C[NH2+]CCC(=O)Nc1cccc(Cl)c1C
",2.58652,0.7406574498890001,3.480305268881746
"Cc1cc(-c2cnc(C(C)C)nc2CN(C)S(=O)(=O)[C@H]2CCS(=O)(=O)C2)on1
",1.51212,0.6846627622849999,3.659595230966637
"COc1ccc(Cl)cc1NC(=O)c1n[nH]nc1Nc1ccc(F)cc1
",3.6017,0.62916731023,2.197312557953456
"COc1cccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c1O
",2.9352400000000003,0.6191032279550001,2.6065516315107167
"C[C@@H](Cc1cncs1)NC(=O)c1ccc2nccn2c1
",2.1518,0.801975132777,3.109968998936792
"COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)c(OC)c1
",2.92,0.3610460427,2.448219083003865
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(Cl)nc2Cl)n1
",3.54166,0.6893259573909999,2.5051462194542338
"Cc1cccc(NC(=O)CN2CCN(C(=O)Cc3c(C)nc4nc(N)nn4c3C)CC2)c1C
",1.26558,0.6071428371859999,2.5076415470703615
"Cc1cccc(CN2CCN(C(=O)N[C@H]3CCN(CC(F)(F)F)C3)CC2)c1
",2.45882,0.866437979727,2.6856110165630493
"CCC(CC)CN(CC)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",1.5197,0.737515158776,4.3002221480802
"Brc1ccc(NCc2cccs2)nc1
",3.5177,0.900564189471,2.096446439350675
"CCOc1ccc(C2=C[C@H](C(=O)N/N=C/c3cc(Br)ccc3O)N=N2)cc1OC
",3.8876,0.4685393625600001,3.4010492307145057
"CN1CC(=O)N(CCCC(=O)Nc2cnc3ccccc3c2)C1=O
",1.8475,0.855750349663,2.239199546071468
"CSCC(=O)NC1CCCC1
",1.4082,0.706129203661,1.982621676247604
"O=C([O-])[C@H]1COCCN1C(=O)c1ccc(Br)nc1
",-0.565,0.711189524284,3.3253846507574267
"Cc1oc(CNC(=O)c2ccnn2C)cc1C(=O)[O-]
",-0.38498,0.838571543887,2.895359594412092
"c1ccc2nc(NC[C@@H]3CCCC[NH2+]3)cnc2c1
",1.1576,0.8609504533460001,3.7949313174240933
"C[C@@H]1C[C@@H](C)C[NH+](CCCCNC(=O)N2CCC(C)(C)C2)C1
",1.7689,0.75167648426,4.4877633794846
"O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1ccc2c(c1)OCCO2
",1.181,0.6923523365850001,2.8046781369495424
"CCc1ncc(C[NH+](C)Cc2cc(Cl)cn2C)s1
",1.9123,0.895650700724,4.445150804603581
"Cc1cc(C)c(C(=O)Nc2cccc(CS(N)(=O)=O)c2)c(C)c1
",2.65266,0.8984779620810001,2.0493913858770583
"CC(C)(C)OC(=O)N1CCC[C@@H](c2noc(-c3ccccc3)n2)C1
",3.8511,0.810311712525,2.613628861334716
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1cnn(C(C)C)c1C(F)(F)F
",4.0523,0.786247534396,4.123153504605545
"C[S@](=O)c1ccc(C[NH+]2CCC(COc3ccccn3)CC2)cc1
",1.6929,0.87343569338,4.0406477430412435
"CCc1nc2nc(C)c(CCO)c([O-])n2n1
",-0.39648,0.790242772723,3.2639516222014797
"Cc1cc(C)cc(C2=CC[NH+](CCN3CCCC3=O)CC2)c1
",1.59784,0.905192944554,4.028630823710511
"CO[C@@H](CNC(=O)NCC(=O)NC1CC1)c1ccc(F)cc1
",1.091,0.7145988288230001,2.6053522793040984
"C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)NCCS(=O)(=O)c1ccccc1
",3.2705,0.6970365019210001,2.8280194617358685
"CSc1ccc(C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)o1
",4.0147,0.733650502121,2.6324703018199878
"CCN(Cc1ccc(C#N)cc1F)C(=O)[C@@H](NC(=O)OC)C(C)C
",2.42648,0.8653020644930001,2.791691163370915
"CCCCC[NH+](C)C[C@@H](N)c1ccc(C)c(C)c1
",2.00814,0.71514231722,3.9871924223227504
"Cc1ccc(NC(=O)C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)c(C)c1
",0.72234,0.84498754117,4.170039711338605
"CCCn1nccc1[C@@H]([NH2+]C)[C@](C)(CC)N1CCOCC1
",1.0283,0.8284090286310001,4.303747887071388
"CC(C)[NH+]1CCN(C(=O)c2cccc(O)c2)CC1
",0.1413,0.803429511622,3.3879415798380688
"Cc1cc(CN2CCn3c(nnc3-c3ccccc3)C2)c(OC(F)F)cc1C
",4.17914,0.636074550142,2.4333192754318933
"COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1OC
",2.7427,0.854364656628,1.6541032345122948
"CN(C(=O)CCCS(C)(=O)=O)c1ccc(-c2ccccc2)cc1
",3.1412,0.805883389025,1.9537967441276791
"CCC(CC)NC(=O)N1CCN(CCOC)C(=O)C1
",0.6752,0.786072899912,2.3713146239978897
"CCNC(=O)NNC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1
",1.1523,0.707453431805,2.681617348660972
"Cn1cc(/C=C/C(=O)Nc2ccc(C(=O)[O-])c(O)c2)cn1
",0.1411,0.7976334507170001,2.750451577991852
"CN(C)C(=O)Cc1nc(CSc2ccncc2N)cs1
",2.0433,0.859870936157,2.637664147039789
"CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(N)=O)cc2)cc1
",3.7205,0.593800204423,2.6567004651008403
"C[C@@H](NC(=O)c1ccc(C2CCCCC2)cc1)C(=O)NC(C)(C)C
",3.7673,0.856679773998,2.410771539245042
"CS[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",4.2092,0.8598155739390001,3.3227241144100894
"C[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](C)S(C)(=O)=O
",2.3201,0.920993521584,2.8046050944909062
"COC(=O)c1n[nH]c2ccc(NC(=O)N3CCc4ccccc4CC3)cc12
",2.9822,0.677712691877,2.2326472636131705
"C[C@H]1C[C@](C[NH3+])(N(C)[C@@H](C)Cc2cccs2)CCO1
",1.7905,0.901180947785,4.418862922808807
"COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(O)cc1
",3.7337,0.642080369701,2.7639918229822165
"COc1ccc(O[C@@H](C)CNC(=O)N[C@H]2CCC[C@@]2(C)CO)cc1
",2.3128,0.7148268856059999,3.442014146747219
"Cc1ccc(C[NH2+][C@@H](C)C(=O)NC(C)(C)C)cc1
",1.36162,0.840365204497,3.4492627276805043
"C[NH+]1CCN(c2ccc(NC(=O)C3=Cc4ccccc4OC3)cn2)CC1
",0.8308,0.8738197183769999,3.3233993275203417
"Cc1ccccc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(CC(=O)N(C)C)C2=O
",1.07512,0.820854108471,3.7943191179181097
"CC(C)(C)OC(=O)Cn1cncn1
",0.6198,0.642200498305,2.3061637060527818
"COc1ccccc1OCC(=O)N1N=C(c2ccc(C)cc2)C[C@@]1(O)C(F)(F)F
",3.26992,0.8108142032619999,2.846815300132892
"COc1cc2c(cc1OC)C[NH+]([C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2
",0.6929,0.603304159306,3.825080233573319
"CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
",3.5557,0.5439228894820001,4.182190469006241
"C[C@H]1CCCN(C(=O)C[NH2+][C@H](C)Cn2cccn2)C1
",0.0935,0.842491946733,4.040083501341487
"CC(=O)N1CCN(c2ccccc2CN2CCO[C@H](C(N)=O)C2)CC1
",0.0412,0.856121366758,2.7207465064459466
"Cc1nc(Cl)ccc1C(=O)NC1CC[NH+](CC2(O)CCCCC2)CC1
",1.5157200000000002,0.7143708836750001,3.6013671625038364
"COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCO3)cc1
",4.838,0.465708428048,2.540616504981447
"COC(C)(C)c1noc(CCc2nc3ccccc3c(=O)n2C2CC2)n1
",2.7811,0.672770537631,2.6791264336154
"COC(=O)c1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1
",2.3031,0.532622774264,2.2094615831242024
"C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)C1=O
",4.227,0.516709987168,3.3305610013257496
"O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CC[NH+](C2CCCCC2)CC1
",1.7626,0.663684646368,4.024287642099415
"Cc1c(-c2nc(-c3ccc(Br)cc3)cs2)nnn1-c1ccccc1
",5.12872,0.462644739528,2.1849248919021065
"O=C(NCc1cccc(Cl)c1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
",4.4046,0.7168643293420001,2.599884433716348
"CCN1C(N)=[NH+]C[C@@H]1c1ccc2c(c1)CCO2
",-0.6066,0.7452647486030001,3.9541523843140745
"C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1
",4.5601,0.36070118942,2.4467699594630528
"COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)ccn1
",3.1517,0.858801635082,2.4984076790580283
"CCCCN(CCO)S(=O)(=O)c1cc(N)c(F)cc1C
",1.49942,0.7549882085140001,2.385902442706387
"O=C(c1cccc2cccnc12)N1CC[C@H](CSc2ccccc2)C1
",4.4892,0.623111462503,2.589184036825729
"C#Cc1cc(F)c(NC(=O)N2CC[S@](=O)C(C)(C)C2)c(F)c1
",2.3209,0.80649037398,3.7779249939470554
"C[C@@H](c1cccs1)N(C)C(=O)c1ccc([N+](=O)[O-])s1
",3.551,0.624675062889,2.9560792333787878
"CN1C(=O)CO[C@@H](C(=O)NCc2cccs2)[C@@H]1c1ccccc1
",1.9628,0.937365741966,3.160037734054206
"CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(Br)c1
",5.2033,0.53262770203,2.1600986148588137
"CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)C2(Sc3ccccc3)CCCC2)c1
",5.864,0.614437312088,2.587854665110969
"C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1c(Cl)cccc1Cl
",3.592,0.874603436536,2.7124824043327536
"O=c1oc2ccccc2n1Cc1cccc(C(F)(F)F)c1
",3.6616,0.70312404216,1.9804863844478149
"CC[C@H]1CCCN1c1cc(C(C)=O)ccn1
",2.6630000000000003,0.728422984602,2.6317900078061527
"Cc1cc(/C=C/C(=O)N(C)CCCS(C)(=O)=O)c(C)n1-c1ccccc1
",3.00044,0.692923850726,2.4035005620530434
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](CC(C)(C)S(C)(=O)=O)CC2
",-0.9876,0.7419933960780001,5.839766230853479
"[NH3+][C@H](Cc1cc(F)cc(F)c1)[C@@H]1CCOC2(CCC2)C1
",2.4671,0.907604141581,4.381178515702856
"Cc1ccc(NC(=O)Cc2cccc(OCC#N)c2)cc1Br
",3.8411,0.854664056156,2.0266037542090896
"CCn1c(Sc2ncccc2C#N)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
",3.16738,0.571395286352,2.5229650881943613
"CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(C)cn23)n(C)c1=O
",1.1751200000000002,0.54959987124,2.6127428017548624
"NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NC[C@@H]1CCCc2ccccc21
",1.9328,0.808223554738,2.829201577120484
"COc1cc2[nH]c(=O)n(CCN3CCN(C(=O)[C@H](C)OC)CC3)c(=O)c2cc1OC
",-0.1139,0.686658126818,2.8610523585231658
"COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CC[C@@H](C)[C@H]4CCCC[C@@H]43)CC2)c1
",3.9832,0.702401379306,3.2791107195669893
"Cc1c(C(=O)NN)[nH]c2ccc(F)cc12
",1.21892,0.378034713008,2.2343102294980994
"FC(F)(F)c1nnc2ccc(N3CCC[C@H](c4nnc5n4CCCCC5)C3)nn12
",2.845,0.646780281923,3.291084475957068
"CC[C@@H](C)CN(CCC(N)=O)c1ccc(F)cc1
",2.5536,0.8086849960539999,2.603603583253504
"COc1ccc2c(C(=O)Nc3cccc(C)c3C)cc(=O)oc2c1
",3.67074,0.726591658103,1.9462282115675151
"CCNc1ncc(S(=O)(=O)NC[C@@]2(C)CCCO2)cc1Cl
",2.0142,0.836224634197,3.256336081271953
"C[C@@H]1CCC[C@@]1(C(=O)[O-])c1ccc(Cl)cc1Cl
",2.8011,0.824866299251,3.631931128509253
"CC(C)Oc1ncc(C(=O)N[C@H]2C[C@@H]2C)cc1Cl
",2.6604,0.90993743152,3.0122025479114463
"Cc1ccc([C@@H]2CNC(=O)C23CC[NH2+]CC3)cc1
",0.55202,0.760096086164,4.499467129960808
"CC[NH+](CC1CC1)[C@H]1CCC(C)(C)[C@@H]1O
",0.8507,0.7205253877079999,5.1467946452580176
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](n2nc(CC)nc2CC)C1
",0.3254,0.8097880123510001,4.562844668081146
"C[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1cccc(-c2ccncc2)c1
",3.76,0.687736649017,3.5689825888654063
"O=[S@](Cc1cc(-c2ccccc2)on1)Cc1ccc(F)cc1Cl
",4.583,0.646755331,2.857314172564521
"CCc1cc2c(C)cc(=O)oc2cc1OCCBr
",3.43752,0.627883876247,2.403568656761145
"CC(C)(C)Oc1cc(CNC(=O)Cc2c[nH]c3ccc([N+](=O)[O-])cc23)ccn1
",3.5073,0.489296619702,2.5057039943668045
"CC(C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2
",3.6353,0.655473239177,2.8037042700494847
"CSC(C)(C)CNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",1.1905,0.807288767952,3.3139067655750982
"Cc1nc(C)c(C(=O)N2CCCSC[C@H]2C[NH+]2CCCC2)s1
",1.38634,0.913045556996,4.359868186347874
"Cn1cc(C(=O)N2CCc3ccc(F)cc32)c(-c2ccccc2)n1
",3.4291,0.7101548673620001,2.1641726033211217
"C[NH+](C)CCC[NH2+]Cc1ccc(-c2cccc(Cl)c2)o1
",1.198,0.74855257691,4.014561949237591
"C[C@H](NC(=O)N[C@@H]1CCN(C)C1=O)C(C)(C)C[NH+](C)C
",-0.9245,0.6411966520769999,4.4407644557725074
"C(=N/n1cnnc1)\c1ccc(N2CCCCC2)cc1
",2.1506,0.792193581364,2.366118579152048
"N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(Cl)c2)S1
",4.05767,0.792032257457,2.427439772973834
"O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)Nc1ccccc1
",4.5725,0.506667884225,1.9862161291397733
"Cc1nn(CC(=O)N2[C@@H](C)COC[C@@H]2C)c(C)c1[N+](=O)[O-]
",1.04394,0.622228560763,3.4327711269670864
"CC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccc(C)cc1
",3.69804,0.777656338023,2.1725528958384697
"CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)nn(-c2ccc(I)cc2)c1O
",4.29702,0.427184334016,2.5913606118486427
"Cc1c(NCc2cccc(F)c2Cl)cccc1C(=O)N1CCOCC1
",3.87202,0.868334592251,2.1209558948982017
"Cc1ccccc1N1CCN(C(=O)[C@H](C)Oc2ccc(F)cc2F)CC1
",3.38932,0.821489396363,2.4073110640711133
"Cc1c(C2CC2)n[nH]c1NC(=O)c1cc(C)n(-c2ccccc2)n1
",3.34194,0.75932986858,2.613546604894996
"C[C@@H]1CCc2cc(C(=O)[O-])sc2C1
",1.2364,0.684047629643,3.4727158978512613
"CCC1CCC(C(=O)NCc2nc(Cc3ccccc3)n[nH]2)CC1
",3.2281,0.842608875101,2.3114391776163927
"CN1CCN(C(=O)COCC(F)(F)F)[C@@H](c2ccccc2)C1
",2.0806,0.856162792622,2.722996919909395
"CCNC(=O)NCc1nc(-c2ccc(OC)cc2)no1
",1.5643,0.87262499734,1.9618283459987251
"C[C@@H]1SCCC[C@@]1(C[NH3+])[NH2+]CCC1CC1
",0.2461,0.715298706903,5.5685152956685045
"Cc1nnc(O)nc1SCC(=O)Nc1ccc(Cl)cc1
",2.26982,0.8439835924060001,2.3798635975892406
"C#CCCNC(=O)c1cc(OC)c(OC)c(OC)c1
",1.4655,0.629632168239,2.056240067784872
"O=C(Cn1c(-c2ccc(F)cc2)csc1=O)NC1CCCCCC1
",3.5549,0.8386331055089999,2.1779726033211237
"Nc1c(C(=O)CN2CC=C(c3ccc(O)cc3)CC2)c(=O)[nH]c(=O)n1C1CC1
",1.1313,0.675302717581,2.674982100875681
"O=C(Cn1c(=O)oc2ccccc21)NCC1CCN(c2nsc3ccccc23)CC1
",3.237,0.525660237378,2.4950098718990295
"S=C1[NH+]=N[C@@H](c2cccnc2)N1/N=C/c1cccc(Cl)c1Cl
",2.5544,0.681752631568,3.964008845688532
"CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(OC)cc3OC)s2)CC1=O
",3.8905,0.565487374779,2.819851964625524
"C[C@@H]1CCC[NH+]1CC(=O)NCCNC(=O)c1c(F)cccc1F
",-0.122,0.658296763731,4.034974491047212
"O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=C/c2cccnc2)S1
",5.2447,0.59672741874,3.1605288370745885
"Cc1cccc([C@H](C)[S@@](=O)Cc2ncc(-c3cccs3)o2)c1
",4.721419999999998,0.649049415923,3.5142341054799164
"CCOc1ccc(-c2ccc(C(=O)[O-])cn2)c(C)c1
",1.81922,0.842453397359,2.3677726009991176
"N#Cc1ccc(NC[C@@H](c2ccco2)[NH+]2CCCC2)c([N+](=O)[O-])c1
",1.89138,0.627568006053,4.117151928421083
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCO[C@H](CCO)C1
",2.88662,0.902159698899,2.820059627109975
"Cc1cccc2nc(CNC(=O)C(=O)Nc3ccc4c(c3)CCC4)cn12
",2.38632,0.7141455746269999,2.3737353356175066
"O=C(NNc1cccnn1)Nc1ccccc1C(F)(F)F
",2.644,0.7583246984800001,2.371957049376107
"O=C(CCc1nc(-c2ccccc2)no1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",2.9485,0.607316413769,2.2587931684853397
"C[C@@H]([C@H]1CC=CS1)n1nccc1NC(=O)CC1(CC(=O)[O-])CCCCC1
",2.8824,0.784296949342,4.339194470011052
"CO[C@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)c1cccc(Cl)c1
",1.5677,0.8426367253370001,3.042980191596663
"O=C(CCn1ncc2cc(Cl)ccc21)N(Cc1ccccc1)Cc1ccccc1
",5.3088,0.404638601141,2.0727226590777867
"COCCn1cc[nH+]c1[C@@H]1CCCN(c2nc(N)nc3[nH]cnc23)C1
",0.5811,0.714076963366,4.219133864524873
"CC[C@@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1
",0.4387,0.875381037664,3.4184419059733653
"[NH3+]C1(c2cccc(F)c2)[C@H]2CCC[C@H]21
",1.6928,0.7066441094879999,4.012169035223163
"COc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)ns2)cc1Cl
",4.1366,0.6379255860849999,2.120021508396725
"C=CCC[C@H]([NH2+][C@@H]1CCCn2nc(C)nc21)C1CC1
",1.7296200000000002,0.7988878410439999,4.7095604244184095
"COc1ccc(SCC(=O)N2CC[NH+](CC3CC3)CC2)cc1
",0.9244,0.803311455192,3.3220156648790637
"O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCCCC1
",4.4111,0.626082787762,2.401846720232891
"COc1ccc2[nH]c3c(=O)n(CCc4ccccc4)cnc3c2c1
",3.1291,0.620175155703,2.096364891902107
"CC[NH+](C)Cc1cccc(CNC(=O)N(C)Cc2nccs2)c1
",1.5193,0.8147364236460001,3.6716153882718894
"CCCOc1ccc(C[NH+]2CCC[C@@H](CC(N)=O)C2)c(O)c1
",0.8513,0.709778369622,4.195338394739044
"C[NH+](C)[C@@H](CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
",2.2048,0.85647181579,4.679454877568615
"Cc1ccc(C)c(Oc2ccc(CNC(=O)N3CCCSCC3)cn2)c1
",4.13924,0.8439288761499999,2.3698953356175068
"C[C@@H](NC(=O)c1csnn1)c1ccc(OCc2cccnc2)cc1
",3.0031,0.738490070456,2.652357193590696
"COCC[NH+]1CCC[C@@H](NS(=O)(=O)CC2CCCCC2)C1
",0.1798,0.721549074926,4.393644588505548
"Cc1cc(NC(=O)CCn2cnc3ccccc3c2=O)c2ncccc2c1
",3.2819199999999995,0.5970031805899999,2.153394009175299
"CCc1nn(C)cc1C(=O)N1CCN(c2nc(C)c(C)s2)CC1
",2.01824,0.866470632846,2.563618138358448
"Cc1ccnc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3C)c2)c1
",3.81304,0.675280384806,2.229778909906232
"CC[NH+](CC(=O)Nc1c(C)cc(C)cc1C)[C@H]1CCS(=O)(=O)C1
",0.64226,0.8423979806640001,4.175651832858628
"C[C@H](NC(=O)c1ccncc1Cl)c1ccc(-n2cccn2)cc1
",3.4117,0.782764032754,2.563093892844241
"O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(Br)c(Cl)c1
",3.7821,0.706581233192,2.853389258477433
"CC(C)(C)C(=O)OCC#CCSc1nnc(-c2cccc(F)c2)o1
",3.5605,0.466613084779,2.7116580623137843
"CC[NH+](CC)[C@H](CNC(=O)c1c(Cl)cccc1Cl)c1ccco1
",2.9822,0.793357284402,3.7177322669701165
"C[C@@H](C(=O)NC1CCCCC1)[S@@](=O)Cc1nnnn1C1CC1
",1.0941,0.856679124841,3.522676608138548
"CC[C@H](Sc1nnc(Cc2cccc(F)c2)o1)c1ccccc1
",5.0429,0.569714777106,2.7585101228828592
"C/C(=N/OCC(=O)Nc1c(C)cccc1C)c1ccc2c(c1)CCO2
",3.61764,0.6518826467859999,2.299764345602428
"CCc1nc2n(n1)CCC[C@H]2Nc1nc(N(C)C)cc(C(F)(F)F)n1
",2.6623,0.905705565302,3.5421703606077064
"CC(C)(C)c1noc(-c2ccccc2C(=O)N2CCN(C(C)(C)C(N)=O)CC2)n1
",2.0558,0.8473404968189999,2.6138826430402133
"CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(C(N)=O)CC2)cc1
",2.5395,0.909347669918,2.5244314468576494
"COc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc(C)cc2)CC1
",1.14842,0.79034138157,3.4732334834599428
"CS[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NC1CCCCC1
",1.6729,0.8136302085870001,4.103229981527965
"CO[C@H](CNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1)c1ccc(F)cc1
",1.5757,0.836527518529,3.118340764026657
"Cc1ccc2[nH+]c(N)n([C@H](C)CN3CCOCC3)c2c1
",1.23922,0.927511868494,3.8494893116549265
"CCN[C@@H](c1cnn(C)c1)C(CC)(CC)[NH+](C)C
",0.774,0.7652150962100001,4.403029073834349
"Cc1cccc2c(=O)[nH]c(CSc3ccncc3N)nc12
",2.50102,0.724851925909,2.5116205435090926
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",1.0299200000000002,0.513363909225,4.474543054743238
"O=C(c1cnc(-c2ccccn2)s1)N1CCc2cc(F)ccc2C1
",3.5427,0.7003477236419999,2.350162913880128
"COc1ccc(-c2cc3ncn(Cc4cc(=O)n5ccsc5[nH+]4)c(=O)c3s2)cc1
",2.6704,0.443433685241,3.3754319544882585
"CC(C)Oc1ccc(F)cc1NCc1nnsc1Cl
",3.7299,0.887782442429,2.4947470567320646
"Cc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3cccc(C)c3)C2)cc1
",4.25384,0.8002465530220001,2.594769038172089
"Clc1ncnc2c1c(I)cn2Cc1ccccc1
",3.7376,0.494225172327,2.3515047751043396
"CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)[O-])cc1F
",0.266,0.854343721528,3.0593325721976896
"O=C(CCCc1nc2ccccc2c(=O)[nH]1)NCc1ccccn1
",1.9572,0.730007102349,2.1558084083856226
"CCOc1ccc(-c2cc(C(=O)Nc3cc4c(cc3C)OCCO4)[nH]n2)cc1
",3.80732,0.682609727969,2.2457972882524064
"COC(=O)[C@H](C)CNC(=O)Nc1c(C)cccc1C(C)C
",3.04902,0.810250250721,2.5539752627801
"O=C(C[NH+]1CCCC1)Nc1cccc(F)c1
",0.4429,0.781938527239,3.5242772378901392
"CC1=C([C@@H]2C=C(c3ccsc3)N=N2)[C@@H](N)C(=O)N=N1
",2.5171,0.894813524744,4.638121962879946
"CCNC(=O)N[C@@H]1CN(Cc2ccncc2Cl)C[C@@H]1OC
",1.2533,0.8687579135079999,3.210601081334752
"CCOCc1ccc(C(=O)N2CCC(O)(Cn3cc[nH+]c3C)CC2)cc1
",1.81442,0.862214850009,3.2016492399834107
"CC[C@H]1CN(C(=O)[C@@H](C)OCC(F)(F)F)CC[C@H]1c1ccccc1
",3.9961,0.780326888466,3.3280284563182474
"C=CCNC(=O)Nc1ccc(N[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
",2.7835400000000003,0.559804898993,2.7466392198675655
"CC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C=CC[C@@H]12
",3.0497,0.757148889382,3.635999606734977
"S=c1[nH]c2cc(Br)cnc2n1[C@H]1C[C@H]1c1ccccc1
",4.58499,0.658659568291,3.35979641863723
"CCn1c(C(=O)NCCC(C)C)c(N2CCCC2=O)c2cc(OC)ccc21
",3.5725,0.789424514678,2.454521654145715
"CCOc1ccc(F)c(C(=O)Nc2ccncc2)c1F
",3.0108,0.925003163955,2.022306454732096
"CNC(=O)c1cccc(NCC(=O)N[C@H]2CCCC[C@H]2C)c1C
",2.46142,0.7806586610870001,2.778284587201058
"O=C([O-])[C@@H]1CCc2[nH]ncc2C1
",-0.7355,0.622462066045,3.8966563970330794
"COCCn1nc(C)c(CNc2cc(C)ccc2[N+](=O)[O-])c1C
",2.97506,0.620508045747,2.3185771356111964
"COCCN(Cc1cccnc1)C(=O)Nc1cc(C(C)(C)C)on1
",3.0476,0.8691297969320001,2.4840748246559183
"N#CC(C#N)=CNNc1ccc(Cl)c(Cl)c1
",2.84096,0.636773117445,2.807308615208472
"C[C@@H](C(=O)NC(=O)NC1CCCC1)[n+]1ccc2ccccc2c1
",2.4567,0.8548512747679999,2.979500186550535
"CN(Cc1nc2ccccc2n1CCOc1ccc(Cl)cc1)C(=O)c1ccncc1
",4.4359,0.424213894399,2.166029470403973
"O=C(Nc1ccccn1)c1cc2ccccc2o/c1=[NH+]\c1ccccc1F
",2.5322,0.588946660716,2.9338585811174767
"COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(Cl)c3)n2)c1
",4.7330000000000005,0.669712191607,1.9083511278342813
"Cc1nc(NC(=O)N[C@@H](C)CN2CCN(c3ccccc3)CC2)oc1C
",2.62364,0.85779803318,2.7968254917759503
"CCS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
",2.9789,0.931748064924,2.047808103083746
"COCCn1cc(NC(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)cn1
",-0.6544,0.706338808338,3.927625331660698
"Cc1ccccc1NC(=O)NC(=O)CC#N
",1.5568,0.7953264258220001,1.9613684054182627
"CC(C)Sc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
",4.663,0.6759193158399999,2.262617454354247
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1cnn(C(C)C)c1
",2.7074,0.6560706339119999,3.152424971816443
"O=C([O-])[C@H]1CCCCN1C(=O)N1CCOCC1
",-0.957,0.622046241379,3.100714845067607
"COc1ccc(CN(C)C(=O)c2sc(C)cc2OC)cc1C
",3.65434,0.821696676196,2.2255687418021424
"Cc1ccc(F)c(CN2CCC(=O)NC[C@H]2C)c1Cl
",2.49792,0.903917067714,3.0149360381125163
"COc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CCc2ccco2)c1OC
",1.1363,0.643934055207,3.992603578955668
"Cc1cc(NC(=O)C[NH2+][C@@H]2CCc3nc(C)nn3C2)n(C)n1
",-0.8546600000000001,0.805235062552,4.243021465326959
"O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)c1scnc1C1CC1
",4.6789999999999985,0.6922657688439999,2.8077350763267703
"CC[NH2+][C@@H]1COC[C@@H]1C(=O)N[C@@H](C)CCCO
",-1.1381,0.558972468072,4.548047519096622
"c1csc([C@@H]([NH2+]CCc2nc3c(s2)CCCC3)C2CC2)c1
",3.3406,0.853248087425,3.964202522617036
"C1CC[NH2+][C@H]([C@H]2CCOC3(CCOCC3)C2)CC1
",1.4682,0.77647316589,5.088809464984654
"CCCCOc1ccc(NC(=O)N/N=C\c2ccccc2)cc1
",4.0211,0.444177838296,1.8161634239497249
"N#Cc1nccn1Cc1ccncc1
",1.19808,0.712803493713,2.5121012235908253
"O=C(CSc1cccs1)OCc1ccccc1
",3.5836,0.594583980203,1.956012120302093
"[NH3+]C1(CCN2CCO[C@@H]3CCC[C@@H]32)CCC1
",0.7944,0.783978994462,4.165808005294621
"Cc1csc(CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)n1
",3.16172,0.908861194168,2.2522493587726515
"CC[NH+]1CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)OC)cc3=O)cc2)CC1
",-0.7583,0.705326762952,3.4940117917975355
"Cc1ccc([C@@H](CO)C[C@@H]2Cc3ccccc3S2)cc1
",4.17802,0.873147271191,3.2031462860112345
"C[NH2+][C@H](c1cc(C)c(F)c(C)c1)[C@]1(C)CCCO1
",2.24594,0.878989259163,4.430390852464037
"C[NH+](C)[C@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccco1
",2.2553,0.6609855119070001,3.6085048680753267
"COC[C@@H](C)NC(=O)[C@@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
",2.129,0.820681231233,3.0283041332288025
"O=C(N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1)N1CCC1
",3.332,0.7787633605390001,2.590265845557539
"CCc1nn(C)cc1NC(=O)NC[C@@H]1CCCO[C@@H]1c1ccc(C)cc1
",3.5803199999999995,0.839132363371,3.342797172713753
"CC[NH2+]CCCc1c(C)nn(Cc2ccccc2Br)c1C
",2.8266400000000003,0.7599461916050001,3.1069226295586354
"CC1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1
",2.1209,0.883969571064,3.851953132045063
"CC1CCN(C(=O)[C@@H]2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)CC1
",2.5954,0.86315610074,2.697922581393989
"COc1cccc(C(=O)C2=C([O-])C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1
",1.9835,0.642364594118,3.501744349265301
"[O-]c1c([C@@H](Nc2cccc[nH+]2)c2ccsc2)cc(Cl)c2cccnc12
",4.0389,0.570353639727,4.255067478855748
"CCn1c(C)cc(C(=O)NNc2nc(-c3ccncc3)no2)c1C
",2.32674,0.699272858619,2.550457012134816
"C[C@H](C(=O)NCC(F)(F)F)N1CCn2c(nnc2-c2ccccc2)C1
",1.8277,0.917147037932,2.8501644169861113
"O=C(COc1cccc2ccccc12)NNC(=O)c1ccco1
",2.2728,0.725902458405,1.9162235846845093
"COc1ccc2cc(NC(=O)c3cc4cc(Br)ccc4o3)cnc2c1
",5.0044,0.506309253838,2.1781108515612573
"COc1ccc([C@H](C)[NH2+]C[C@@H](C)SC)c(OC)c1
",2.0797,0.827202399415,3.971464321851793
"Cc1[nH+]cn(C[C@@H](C)[NH2+][C@H](C)c2csc(C(C)C)n2)c1C
",2.21204,0.8761242192640001,5.258720823323363
"C=CCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C
",3.1278,0.629370812547,5.151343691975108
"[O-]c1cc(C(F)(F)F)ncn1
",0.569,0.572022554589,3.4085387978356914
"CC(C)NC(=O)C(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1
",3.4248,0.609970032214,2.5682148967557796
"O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cc(Cl)ccc1Cl
",4.9208,0.401870356144,2.2170400431249444
"O=C1CCCc2ccc(NC(=O)N(Cc3ccccc3F)C3CC3)cc21
",4.5412,0.8394944473829999,2.2225427950769667
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCC[C@H]([C@H](C)O)C1
",3.45882,0.8591511114470001,3.2811692372170542
"Cc1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1
",4.32214,0.8245341566159999,2.189046100237263
"C[C@H]1CCCC[C@@H]1N(C)C(=O)CSc1nncs1
",2.6673,0.794868358436,3.3540783397666503
"CO[C@@H]1CCCC[C@H]1OC(=O)/C=C/c1cc2cnn(C(C)C)c2[nH]c1=O
",2.8195,0.65085050418,3.7579912689174404
"CC(=O)Nc1ccc(SCC(=O)N[C@@H](C)c2cccc3ccccc23)cc1
",4.7677,0.580908929087,2.3557559058842528
"O=C(NCc1ccco1)c1cccc(NC(=O)c2ccccc2)c1
",3.4619,0.739762206413,1.6602604962977097
"Cc1cccc(OC[C@@H](O)CNC(=O)NC[C@H]2Cc3ccccc3O2)c1
",2.03762,0.7126130457850001,2.904628149844733
"CCc1nn(C)c(OC)c1CNC(=O)NC[C@@H]1Cc2ccccc21
",2.1302,0.8566159798280001,3.064445377171821
"CNC(=O)c1ccc(C[S@](=O)[C@H](C)C(=O)Nc2ccccc2F)cc1
",2.4612,0.828396720252,2.8862358497349714
"COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)[O-]
",1.5921,0.549433780157,2.7132328061366096
"Cc1occc1-c1nc(NCCCc2ccccn2)ncc1-c1cnccn1
",3.94172,0.474741113482,2.6932998523549716
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
",4.4481,0.442668391945,2.3005854652370648
"O=C(OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccccc1Br
",4.3182,0.533184149789,2.5039218198261874
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)c1cc2ccccc2c(=O)[nH]1
",4.4457,0.7075329430830001,3.064543534460116
"CCN(Cc1ccc([N+](=O)[O-])c(F)c1)[C@H](C)COC
",2.5907,0.5627554853360001,2.7572289375207983
"O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)c1ccccc1
",3.1428,0.471483766493,2.090291612902133
"Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2ccc(SC(C)C)cc2)s1
",5.07342,0.675826718388,3.208688107727732
"C[C@@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)N(C)c1ccccc1
",4.4814,0.621798626543,2.790764120413808
"Cc1ccccc1Cn1c(CNC(=O)CCc2ccccc2)nc2ccccc21
",4.64202,0.482852564382,1.9274325233311809
"C[C@@H](Oc1ccccc1F)C(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
",2.8704,0.746193542016,3.1281278337224983
"C[C@@H]1CCC[C@H]1[NH2+]Cc1cc(F)ccc1CS(C)(=O)=O
",1.6223,0.905961113406,4.113824665562719
"CC[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(SC)nc2)C1
",0.1251,0.607456045695,4.118200692970288
"Fc1ccc(N[C@H]2C[NH+]3CCC2CC3)c(I)c1
",1.5193,0.783367933179,5.1685912330781925
"CC(C)n1cnnc1CCNC(=O)c1sccc1OC(F)F
",2.4944,0.845823086234,2.7823894353708685
"O=C(Cn1nc2ccccn2c1=O)N[C@H]1CCCCNC1=O
",-0.7191,0.816502110441,2.9114176368973244
"COCc1cnc2c(c1SC(C)C)c(=O)n(C)c(=O)n2C
",1.2791,0.8052127702940001,2.722228785267335
"CCc1noc(C)c1C(=O)N(C)C[C@@]1(C)CC[NH+](C)C1
",0.5421199999999999,0.8928765129590001,4.654724712182764
"O=C(Nc1ccc(Br)cn1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
",3.8052,0.343094502708,2.2590295272436838
"O=C(NCCNC(=O)[C@H]1SCCc2sccc21)c1cccnc1
",2.0197,0.8159971291670001,3.1351709724810224
"COc1ccc2c(C)c(CC(=O)NCCn3ccc4c(C)cccc43)c(=O)oc2c1OC
",3.74064,0.435323613273,2.5163509731651668
"COc1ccccc1/C=C1/C(=O)ON=C1c1ccc(Cl)cc1
",3.6931,0.623399562034,2.2559101703735718
"CC(C)(C)c1nc(CN2CCN(C(=O)C3CC=CC3)CC2)cs1
",3.051,0.78869429734,2.614888648713478
"C=CCN(Cc1cccc(C#N)c1)Cc1c[nH]nc1-c1ccc2c(c1)OCCO2
",3.90778,0.602785605823,2.8970412111139865
"Nc1cc(F)ccc1SC[C@@H]1CNC(=O)O1
",1.6084,0.629478318998,3.1705007770369225
"C[C@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)c1ccc(F)c(Cl)c1
",3.8997,0.7650749918690001,2.764392003860303
"CC[C@@H](C(=O)NCC#CCN(C)Cc1ccccc1)c1ccccc1
",3.4318,0.7706218599619999,2.7239735378652323
"C[C@@H]1CCC[C@@H](NC(=O)c2ccc(C[NH3+])o2)C1
",1.33,0.841506963275,3.572925819144704
"CCCCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](C)c1ccc(Cl)s1
",3.6704,0.818840544973,3.2595028498503
"Cc1ccccc1-c1noc([C@H]2CCCN2C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)n1
",4.65682,0.397353017204,2.8279507298332103
"O=C1N=C(NNC(=O)c2ccncc2)S/C1=C\c1cccc(Cl)c1Cl
",3.2933,0.594072338799,2.546805082330488
"Cc1nc(CNC(=O)N[C@H]2CCC[C@@]2(C)CO)sc1C
",2.11024,0.7997416739100001,3.635817672555726
"O=C(NCc1coc(-c2ccccc2)n1)N[C@@H]1CCN(CC(F)(F)F)C1
",2.7774,0.846532309136,2.856193683044141
"O=C(CSC(=S)N1CCCC1)c1ccc(Br)cc1
",3.7457,0.596746526061,2.1536172359466668
"CCCCCC[C@H](C)O[C@@H]1CCC(C)(C)[C@@H]1O
",3.9114,0.6630735654959999,3.621696469498671
"[NH3+][C@@]1(O)CCc2ccccc21
",0.0198,0.517418551505,3.5320210250825927
"CC(C)(C)n1cnnc1SCC(=O)N1CCNC1=O
",0.677,0.839674865185,2.948377050033393
"O=C(Nc1nc[nH]n1)c1cccc2ccccc12
",2.2102,0.720636793891,2.423835455019491
"C=CC[NH+](CC(=O)[O-])[C@@H](C)c1c(F)cccc1F
",-0.1534,0.7412065158910001,4.739415047911447
"COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccco3)cc2)c1
",4.1985,0.680786831363,2.4304124979350887
"Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1
",4.54332,0.445672992147,2.2070755569797207
"COCCN(C(=O)c1cccc(C#N)c1)C1CCN(c2nccc(OC)n2)CC1
",2.11448,0.711698331021,2.5147229382033376
"N/C(NC[C@H]1CCCO1)=[NH+]\CCc1coc(-c2ccc(F)cc2)n1
",0.1871,0.5318619878059999,3.627816754030256
"CCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1OCC
",5.40902,0.444585814255,2.331048503703622
"CC[C@H](C)c1ccc(N2C(=O)N=C([O-])/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)cc1
",4.9252400000000005,0.457910283458,3.321325143224942
"Cc1nc(C2CCCC2)sc1C(=O)NCCc1cn2ccccc2n1
",3.72932,0.7377138721590001,2.536259244606571
"Cn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O
",3.9292,0.378633472233,2.148318104848276
"O=S(=O)(CCSC1=NCCS1)c1ccccc1
",2.2963,0.853699934762,2.542190286707118
"CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1
",2.80104,0.7500682007680001,2.156032801819988
"Cc1csc(=O)n1CC(=O)NC[C@@H](c1ccsc1)[NH+](C)C
",0.28172,0.8201225731540001,3.984128123712271
"CC[NH2+]C[C@](C)(O)COc1c(C)cc(Br)cc1[N+](=O)[O-]
",1.3788200000000002,0.581653219298,3.977227574583656
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C
",3.4819400000000003,0.850009703794,1.9561468849149453
"O=C(OCCOc1ccccc1)C1CCN(C(=O)c2cccs2)CC1
",3.2225,0.577868934969,1.9732215206866532
"Cn1cc(CCC[NH2+][C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cn1
",3.3742,0.756509026389,3.7472085621011537
"COC[C@H](NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C)c1ccc(F)c(F)c1
",3.4027,0.790748264886,3.665859466621988
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N(C)CC(C)C
",1.9728,0.921196173837,3.3305850201569487
"COc1cc(OC)c(NCc2nc(C)c(C)s2)cc1F
",3.52834,0.8951076239010001,2.305792159027801
"N#C/C(=C/c1cc2c(cc1Br)OCO2)C(=O)[O-]
",0.83468,0.605494968763,3.0234498878962035
"O=C(OCCN1CCOC1=O)c1ccc2c(c1)Cc1ccccc1-2
",2.8668,0.687630074832,2.294974122671336
"Cc1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
",3.53824,0.627347704881,1.8579811930921772
"CCCCCc1ccc(NC(=O)c2cnc(C)cn2)cc1
",3.77002,0.796677003231,1.8639205435090942
"CCC1CCC(NC(=O)[C@H](Cc2ccccc2)NC(N)=O)CC1
",2.351,0.7529582160510001,2.418860121999701
"O=[S@@](Cc1cc(Cl)c2c(c1)OCCO2)c1cccc(F)c1
",3.5581,0.844105606368,3.0198828451976825
"C#CC[C@@H](OC(=O)c1sc(-c2ccc(C)o2)nc1C)c1ccccn1
",4.33634,0.483720453919,3.2451920102379304
"Cc1ccc(C(C)(C)CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
",3.10402,0.495951176937,2.2776206266793206
"CC(C)c1csc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n1
",2.4234,0.777169327189,2.3243048079388693
"CCN(Cc1c(F)cccc1Cl)C(=O)C1CCN(C(=O)COC)CC1
",2.7126,0.7696237091439999,2.2235194636013897
"C[C@@H](CNC(=O)NCc1cccc(C#N)c1)[NH+]1CCc2ccccc2C1
",1.38718,0.771525589268,3.885127842152424
"CCc1nsc(N[C@H](c2ccccc2)c2ccncc2)n1
",3.697,0.758162052021,2.8176829196393687
"Cc1cc(C)n(-c2cncc(NC[C@@H](C)CN3CCOCC3)n2)n1
",1.65934,0.875908959736,3.090355272902689
"O=C(N[C@@H]1Nc2ccccc2S1)c1ccc2[nH]nnc2c1
",2.1891,0.6772104769499999,3.407683167778327
"Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C
",4.27974,0.65145742291,2.649165735667429
"COc1ccc(CNc2ccc(Cl)c(C#N)n2)cc1NC(C)=O
",3.18578,0.8659349001250001,2.2839344845122955
"CCCCC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1
",3.4998,0.7632582049050001,3.9340578460237
"COCCCN1CC2(CCC1=O)CC[NH+](C[C@@H](C)c1ccccc1)CC2
",2.1141,0.75980890648,4.34103932361007
"O=C(Cc1cccc(F)c1F)c1cc(Cl)ccc1F
",4.1827,0.742487513779,1.9735465766606133
"O[C@@H]1CCCC[C@@H]1CNc1ncnc2c1CCCCC2
",2.7085,0.828950652318,3.1686860333474773
"Cc1ccc([C@@H]2CN(C(=O)CCC3CC3)C[C@H]2NC(=O)C2CC2)cc1
",3.00582,0.856243008247,2.9598514350192517
"COC[C@H](C)NC(=O)NCC[NH+]1CCCC[C@@H]1C
",-0.2222,0.637300193877,4.656504029369094
"C[C@@H](NC(=O)[C@](C)(N)C(F)(F)F)c1cccc(Cl)c1
",2.7969,0.8948685169399999,3.1405217012368283
"O=C([O-])c1ccccc1C[NH+]1CCCC[C@@H]1CCn1cccn1
",0.2743,0.852569842999,4.5539453219886585
"CCN(CC)C(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1
",3.10732,0.915639535767,1.96290708066614
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCC[C@H](n2cccn2)C1
",0.8607,0.830534323128,3.2476596167868568
"O=C(Nc1cc(C2CCCCCC2)[nH]n1)c1cnc([C@H]2CCCO2)s1
",4.4078,0.757874685426,3.2258451594868536
"CC(=O)N1CCN(Cc2cc(N3CCC[C@@H](C(=O)N(C)C)C3)cc[nH+]2)CC1
",0.4694,0.7845580463490001,3.6525553485468536
"Cc1cc(F)c(N)cc1S(=O)(=O)N1CCOCC1
",0.73722,0.820969159836,2.186250276855338
"O=[N+]([O-])c1ccc(N2CC[C@](O)(C(F)(F)F)C2)cn1
",1.4933,0.660494525054,3.4310642316384463
"CC[NH2+][C@H]([C@@H]1CC[C@H](C)C1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.9779,0.848546515581,4.847093051167391
"O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc2c(c1)CCC2
",4.4451,0.6295281617399999,1.836280849123037
"CC(=O)c1ccc(C(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)cc1
",4.19068,0.810149014352,2.563548338398688
"COC(=O)c1cnccc1C
",1.17662,0.572542600407,1.879254182451076
"Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1C
",3.91696,0.508532795658,2.341819445999535
"COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CC[NH+](C)C)c1OC
",0.863,0.412512013407,3.6196141462867386
"CCC(CC)([NH2+]Cc1ccc(I)cc1)C(=O)[O-]
",0.6633,0.782994220113,3.9386542072586166
"Cc1nc2nc3c(c(N4CCC(Cc5ccccc5)CC4)n2n1)CCC3
",3.38052,0.714469901624,2.5429191997533707
"C[C@H]1[C@@H]([NH3+])CCN(CCc2ccc(Cl)cc2)[C@H]1C
",2.2233,0.8969704668690001,3.76839787552294
"Cc1ccc(CN(C)C(=O)NCC(=O)Nc2ccc(Cl)cc2)s1
",3.49002,0.846502061517,2.066301071050757
"C[C@@H](Oc1cccc(F)c1)C(=O)N1CCc2c(sc(N)c2C#N)C1
",2.69328,0.923448457593,2.957675484553464
"C=CCSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@H]2c1ccc(OCC)c(OC)c1
",2.5275,0.7566770579150001,3.9336675371988488
"NNC(=O)[C@H]1CC[C@H](CSc2cc(F)ccc2N)O1
",1.0375,0.256184463012,3.4927837432379536
"CCC[NH2+][C@H](CC)[C@H](C)c1ccc(F)cc1F
",2.8203,0.784420511929,4.173457215465774
"CC(C)CNC(=O)c1c(N)cnn1C
",0.3881,0.750084514429,2.3150319370434893
"O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NN1CCOCC1
",3.27,0.715618101095,2.33159996378544
"Cc1n[nH]c(C)c1CCOC(=O)c1cccc(Cl)c1F
",3.21854,0.86790711875,2.3597267044823464
"O=C(NCc1ccccc1F)c1cccn1-c1nnc(N2CCCC2)s1
",2.9981,0.741196163187,2.4238529712450365
"CCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1
",3.36688,0.408445001866,2.48966213921128
"CC(C)c1nsc(N2CCN(C[C@@H]3CCCC[NH+]3C)CC2)n1
",0.8507,0.904879311887,4.380148391194201
"C=CCNC(=O)NC(=O)COc1cccc(I)c1
",1.6818,0.625430293258,2.2064769644534543
"COc1ccc2c(c1)=[NH+][C@@H](C(=O)NCCN1CC[NH+](C)CC1)C=2Sc1ccc(Cl)cc1
",-1.722,0.48801568383,4.466190525602137
"Cc1ccc(C)c(C(=O)[C@H](C)[NH+]2C[C@@H](C)[C@H](C)C2)c1
",2.04534,0.829173228592,4.423446035589478
"Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)o1
",1.41412,0.619595531963,2.775575185418907
"CCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1O
",3.5103,0.386504349263,2.536187181771352
"COc1ccccc1/C=C1\Oc2c(ccc3c2CN(CCc2ccc(OC)c(OC)c2)CO3)C1=O
",4.7232,0.4397022192890001,2.6535337124466007
"O=C(Nc1ccon1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
",2.0451,0.5629539331610001,2.36439468146375
"O=C(NC1CCCCC1)[C@@H]1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1
",1.7898,0.818321303025,3.9700414228379888
"Cc1ccccc1OC(=O)c1cc([N+](=O)[O-])ccc1Cl
",3.77582,0.362272580647,1.8242455856012276
"CS(=O)(=O)CC[S@](=O)CCCC1CCCC1
",1.7501,0.710490624708,3.1117987490648935
"CC[C@H]([NH2+]Cc1cccc(C(N)=O)c1)c1ccc(C)cc1
",2.30862,0.840729684271,3.3309808504128067
"Cc1ccc(CN2CCC3(CC2)C(=O)NCCC[NH+]3C)n1-c1cccnc1
",0.54992,0.848218070685,4.549165239771414
"C[C@@H]1CCC[C@H](NC(=O)CCc2nc(-c3ncccn3)no2)[C@@H]1C
",2.4001,0.905291849157,3.35785433044412
"Cc1ccn2/c(=N/C(=O)[C@@H]3CC=CCC3)[nH]nc2c1
",1.75442,0.795979617807,3.8051922941641547
"CC[C@@H](C)NC(=O)C(=O)Nc1ccc(C)c(C(=O)N(C)C)c1
",1.5500200000000002,0.8361150338779999,2.47759380211142
"CC(=O)c1ccc(NC(=O)CCNC(=O)N(C)Cc2ccccc2)cc1C
",3.36782,0.722604605777,1.982362269530331
"Cc1oc(-c2cccs2)nc1CC(=O)N1c2ccccc2[C@@H](C(N)=O)C[C@H]1C
",3.64832,0.710860448928,3.353666380311504
"CC(C)C[NH2+]C[C@H]1CC[C@@H](C[NH+]2C[C@@H](C)[C@@H](C)C2)O1
",-0.0759,0.716049686849,6.156650239411304
"C[C@@](O)(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccco1
",2.0345,0.746172748903,2.9921021845525324
"Cn1nc2n(c1=O)CC[NH+](Cc1nc(CCc3ccccc3)no1)C2
",-0.6513,0.6953105891470001,4.066589080541733
"COC(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(C(C)=O)c(C)c1
",2.90682,0.782704091831,2.4657197669701154
"COC(=O)c1c(SCc2cc(C)on2)nc(=O)[nH]c1C
",1.45364,0.522778357602,2.624586005181648
"C[NH+]1CCC2(CC1)C(C#N)=C(N)Oc1c2oc(CO)cc1=O
",-1.23532,0.631064549116,4.869441308307882
"Cc1cnn(C[C@H]2CCCCN2C(=O)c2ccc(C)o2)c1
",2.78784,0.866638607167,2.871998999043836
"CC(=O)c1cccc(NC(=O)/C=C/c2nc3ccccc3o2)c1
",3.6823,0.573158688811,2.111915297449359
"N#Cc1ccc(C(=O)c2ccc(C[NH+]3CCC3)cc2)cc1
",1.57788,0.8701819546389999,3.0037451588937083
"CC(=O)Nc1ccc(C)cc1OS(=O)(=O)Cc1cccc(F)c1
",3.00132,0.842608027966,2.1963155971496584
"C[C@H]1CC(C(=O)N2CCCC[C@@H]2CN2CCCC2=O)C[C@H](C)O1
",2.1935,0.802565838273,3.5413198793095915
"CC(=O)c1ccc(NC(=O)NCCC(=O)Nc2cccc(C)n2)cc1C
",3.05134,0.68619415663,2.101331412540583
"Oc1ccc([C@@](O)(Cc2ccccc2)c2ccccc2)cc1
",3.8708,0.7408494114659999,2.3122543127215014
"Cc1noc([C@@H](C)Sc2ncc[nH]2)n1
",1.95442,0.788489198866,3.4017855796884198
"Cc1cc(=O)n(CC(=O)N[C@@H](C)C(C)C)cc1N
",0.8996200000000001,0.846958916848,2.8684117866003067
"COC(=O)NCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
",3.2578,0.7507189900769999,2.008134476230822
"Cc1cc(N2CCN(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)nc(C)[nH+]1
",1.7588400000000002,0.831342275335,2.8607442836225383
"C[C@H](Sc1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
",1.9215,0.6010661041350001,2.780466098844558
"CC(C)[NH+]1CCN(Cc2ccccc2-c2ccco2)C[C@@H]1CCO
",1.8065,0.8550921573070001,4.081081631595168
"Cc1cc(F)c(N)cc1S(=O)(=O)NC1CCCCC1
",2.3273200000000003,0.838712186324,2.1844740914535112
"COc1ccc([C@@H](O)CC#N)cc1Br
",2.40478,0.903102482963,2.7303464096479337
"CCC1=C(C(=O)OC)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1
",1.5423,0.822246368644,3.2527472741289682
"O=C1c2ccccc2-c2nc(=O)[nH]nc21
",0.3763,0.5798568975330001,2.421755659054364
"Cc1ccccc1C[C@H](C)NC(=O)C[NH+](C)[C@@H](C)c1ccccn1
",1.71312,0.820036641268,3.902082573842512
"C[C@@H]1CCC[NH2+][C@@H]1C(=O)N1CCN2C(=O)NC[C@@H]2C1
",-1.4157,0.647860526847,4.704657649465799
"CC1=NC(=O)[C@@H](CCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C(C)=N1
",1.7243,0.771469149761,3.070908971789418
"Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(OC(F)F)cc3)ccc12
",3.72032,0.645855535825,2.090815233093082
"O=c1cc(C[NH+]2CCc3ccccc3[C@@H]2Cc2ccccc2)occ1[O-]
",1.6384,0.7871787265279999,4.378560336079548
"C[C@H](CNC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)C[C@@H](C)O
",2.6151,0.705466658988,3.4498433120812937
"CCCCCO[C@@H]1CCC(C)(C)[C@H]1[NH2+]C
",1.9436,0.675729037731,4.252031591567727
"Cc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc(C(=O)[O-])c1O
",2.35186,0.796118296064,2.559562143180086
"Cc1cccc(NC(=O)C[C@H]2NC(=O)NC2=O)c1
",0.53162,0.694231550897,2.505141266142042
"Cc1sc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1
",4.5894,0.761645568008,3.245377936155407
"CCCCC[NH+](C)[C@H]1CCC[C@@](C#N)(NC2CC2)C1
",1.64828,0.692254603259,4.876880629630288
"Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",3.04472,0.631659731099,2.055241455666142
"CCOc1ccc(CNC(=O)N2CC[C@@H](C)C[C@H]2C)cc1OC
",3.4239,0.885592335036,2.7820057410472128
"C[C@@H](OC(=O)c1cccc(F)c1)[C@@H]1CCOC1
",2.4075,0.758615706708,2.948475819144704
"CC1(C)CCC[C@H]1[NH2+][C@H]1CCCNC(=O)C1
",0.7972,0.728837523584,4.665925597267865
"Cc1ccc(C)c(OCC(=O)Nc2c(C)nn(C)c2C)c1
",2.67128,0.936559140976,1.9813990860192128
"CC[C@H](c1ccncc1)N(CC)C(=O)[C@@H](C)Cc1c(C)n[nH]c1C
",3.59994,0.823265024356,3.5275335622731863
"O=C(C1=CCCCO1)N1CCC2(CCCCC2)C1
",2.8635,0.7095019777380001,3.232782357578909
"Cn1cnc(CNC(=O)C(=O)Nc2ccccc2CN2CCc3ccccc32)n1
",1.6327,0.65185380439,2.552863273169576
"C[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1ccc(C#N)cc1
",1.21378,0.908654058041,2.8580288613669147
"CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1
",2.9141,0.5905202708730001,2.871567797698617
"C[C@@H](CS)CSCCS(C)(=O)=O
",1.3301,0.556108274155,3.4886352030467984
"Cc1cccc(-n2c(-c3ccccc3)nn(C[NH+](C)CC(=O)N[C@H]3CCS(=O)(=O)C3)c2=S)c1
",1.15421,0.495520357064,3.9544134030496623
"Cc1noc([C@H](C)NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)n1
",4.5548199999999985,0.6942247238779999,2.632905340449687
"CCCCn1c(N)c(N(C)C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(=O)[nH]c1=O
",1.7080000000000002,0.8232976556270001,4.2475122256874
"O=C(NCCN1CCOCC1)Nc1ccc(N2CCOCC2)c(F)c1
",1.116,0.842094956965,2.116066410043871
"Cc1ccc(OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
",3.18512,0.613418587061,1.983764126417528
"O=c1ccc(Br)cn1C/C([O-])=N/S(=O)(=O)CCCF
",0.059,0.548278299989,3.4908217942032502
"CC(C)(C)[NH2+]Cc1cnn([C@@H]2CCO[C@@]3(CCSC3)C2)c1
",1.9722,0.93316146656,5.2735145825018295
"CCOC(=O)c1ccccc1NC(=O)c1cccnc1
",2.5106,0.865507408674,1.6371044593590511
"CC[C@H](Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])c1nccs1
",4.9213,0.596405836815,2.9533377474296767
"Cc1c(C[NH2+][C@H]2CCC[C@@H](O)C2)cnn1C
",0.09542,0.7852209567030001,4.502174828037094
"O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1
",3.7559,0.384715054571,2.7813209791992293
"Cc1ccc(NC(=O)[C@H](C)OC(=O)CCc2c[nH]c3ccccc23)cc1
",3.97932,0.6376902573040001,2.3437381736886334
"COc1ccc(COCCNC(=O)[C@]2(C)CCCO2)cc1
",1.8971,0.784925378681,2.7328013067361443
"O=C(CCc1ncc(-c2ccccc2F)o1)Nc1nc2ccc(F)cc2s1
",4.8008,0.512240308104,2.254415902666423
"C[NH+](C)C[C@@H]1CCCCN1C(=O)COc1ccc([N+](=O)[O-])cc1
",0.4992,0.623380574502,3.3372551035085767
"COC1CC[NH+](CCNC(=O)[C@@H]2CCCCN2C(=O)c2ccco2)CC1
",0.0842,0.770214381968,3.889057483459944
"CNC(=S)NC1C[C@@H]2CCC[C@H](C1)[NH+]2Cc1ccccc1OC
",1.2575,0.733464849967,5.324829768029952
"CC(C)CN(c1ncccc1C[NH2+]C1CC1)C1CCCC1
",2.7124,0.832661486718,3.398579774278323
"O=C(Nc1nncs1)c1ccc(N2CCCCC2=O)cc1
",2.3073,0.945197165468,2.1265321450223347
"O=C(C[C@@H]1C=CCC1)N1CCCC[C@H]1Cn1cccn1
",2.6205,0.7884997848340001,3.351715759553473
"CC(C)Nc1cccc[n+]1C(=O)[C@H]1CC(=O)Nc2ccccc21
",2.5606,0.854773161717,3.3781983468517733
"C[C@@H](c1ccccn1)N(C)C(=O)c1ncccc1C(F)(F)F
",3.3286,0.857641907951,2.8666525819522697
"COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CC2=O)cc1OC
",4.2666,0.494647549143,2.6384171544524198
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1nc(Cc2ccccc2)no1
",2.5051,0.746680161311,3.0704443885287325
"CC(=O)N1CCN(CC[NH2+]Cc2cn(C)nc2-c2cccs2)CC1
",0.3761,0.784858496669,3.2791792922843332
"Cc1ccc(NC(=O)[C@H]2CCCC[NH+]2C(C)C)cc1S(C)(=O)=O
",1.18282,0.876333118882,4.040986820451678
"CC1(C)[C@H]2CC[C@@H](O)[C@@]3(C)CC[C@](C)(O)[C@H]3[C@H]21
",2.5806,0.679098231187,4.390100791091065
"CCc1nc(CNc2ccc(C)c(Cl)c2)cs1
",4.27942,0.856943228298,2.09666850491748
"CCOC(=O)c1nc(C[NH+]2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cs1
",3.0625,0.748356090589,4.755877090298566
"C/C(=N/NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)c1cccc(O)c1
",4.0067,0.597819281313,2.595229581203084
"C[C@@H]1C[C@H](NC(=O)CCC2CC2)CN1c1ccccc1
",2.9602,0.885002224012,2.8486310549627913
"COc1nn(C)cc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2
",2.8795,0.7374020811669999,2.2314856814841555
"CC(=O)NC1(c2ccccc2F)CC[NH+](Cc2ccccc2N2CCCCC2)CC1
",3.0263,0.786434582797,3.310907454488854
"COC(=O)C[C@H](NC(=O)C[C@H]1OCCc2ccccc21)C1CC1
",2.1484,0.819479347349,3.2128120428223617
"Cn1cc(CCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cn1
",3.2721,0.5348965494210001,2.1481993130997203
"Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C4CCOCC4)C3)c(-c3ccncc3)c2c1
",4.67092,0.660647632831,2.9922069987624447
"Cc1nc(C2CCCC2)sc1C(=O)Nc1nc2c(s1)COCC2
",3.89062,0.883067645674,2.783484663903799
"CCN1CCN(C(=O)CCc2ccccc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
",4.2308,0.529274320851,2.8182720009328635
"CSc1ncc(NC(=O)[C@@H](C)Br)cn1
",1.9204,0.523444666224,2.9873929683523883
"C[NH+]1CCCC[C@@H]1Cn1c(=S)[nH]c2cccnc21
",1.16109,0.808147292779,4.591133613000205
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nncs1
",2.9876,0.932531817791,2.3062930654403377
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NCc1nc2ccccc2n1C
",2.4523,0.857359280061,3.5476569446459125
"COCCN1C(N)=[NH+]C[C@H]1c1cc(Cl)ccc1Br
",0.5009,0.860645653056,3.940898804603581
"CC1CC[NH+](CC(=O)NC(=O)Nc2ccccc2F)CC1
",0.7886,0.784257141503,3.347153398789405
"Cc1cc(N(C)C)cc([C@H]2CCC[NH2+]C2)[nH+]1
",0.31592,0.7840227766399999,5.316313084729229
"CCCc1noc(CN(C)[C@@H]2CS(=O)(=O)c3ccccc32)n1
",1.9825,0.842392177553,3.278476055897679
"C[C@H](Cc1c(Cl)cccc1Cl)NC(=O)C[C@@H]1CCCO1
",3.6097,0.878164236734,2.8877007195087714
"C[C@H]1CCC[NH+](CC(=O)N2CCCCCC2)C1
",0.7038,0.7669795389990001,4.255910140180811
"O=C1c2ccccc2[C@H]2CCCCC[C@H]2N1Cc1ccccc1
",4.7589,0.748570987886,2.6644142252101086
"COC(=O)[C@]1(F)CCN(C(=O)[C@H](C)Oc2cccc(C(C)C)c2)C1
",2.6909,0.772048649367,3.2695708726551125
"CC(C)(C)CCC(=O)Oc1ccc(C#N)cc1
",3.2899800000000003,0.58197579795,2.0844465149509244
"C[C@@H](NC(=O)NCC1(C)Cc2ccccc2C1)C(=O)Nc1ccccc1
",3.1179,0.7644537654260001,2.7206211258715847
"O=C([O-])CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1
",2.6009,0.88517340918,2.113611198377823
"C[C@@H](O)[C@@H](C)[NH+]1CCC(C)(C(=O)[O-])CC1
",-1.8094,0.619148524226,5.610009885693864
"COc1ccc(C(=O)c2oc3ccc(OC)cc3c2NC(C)=O)cc1
",3.6394,0.6993706604109999,2.0499615658469708
"CC(C)CCNC(=S)NNC(=O)[C@H]1C[C@@H]1C
",1.1838,0.518947257222,3.0593812016634683
"CC(C)Oc1ncc(C(=O)N(Cc2cnn(C)c2)C(C)C)cc1Cl
",3.3065,0.787481970568,2.556933159019604
"COC(=O)c1cccc(C(=O)NC[C@H](c2ccc(C)o2)[NH+]2CCCC2)c1
",1.52442,0.7764799591079999,3.7602820406324993
"Cc1nnnn1-c1cc(NC(=O)NCc2cn3ccsc3n2)ccc1F
",2.14072,0.573461219657,2.6562097971559684
"C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@H]1[NH3+]
",0.2358,0.65208996193,3.493899071157124
"CCN(Cc1ccccn1)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
",3.1766,0.914351393837,2.844061440520236
"CCc1n[n-]c([S@](=O)CC(=O)N(CC)C2CCCCC2)n1
",1.285,0.7998692913500001,4.142564944285035
"C/[NH+]=C(/NCC[NH2+]C(C)(C)C)N[C@H]1CCC[C@@H](C)C1
",-0.8274,0.320619626755,5.016971272544642
"N#CC1(C(=O)N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)CCCCC1
",3.55418,0.799809451858,3.197530031405148
"COc1ccccc1NC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
",2.2628,0.625425011954,3.1612300823304884
"Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3cc(C)c(C)cc3C)cc(=O)n2o1
",4.61428,0.396139417218,2.751668224677701
"O=C(NCC1(c2ccc(F)cc2F)CC1)N1CC[C@@H]([NH+]2CCCC2)C1
",1.459,0.8560706428589999,4.184528738298601
"Cc1cc(N2CCC[C@H](CO)C2)c2ccccc2[nH+]1
",2.17102,0.89794833075,3.6769592871711487
"CC[NH+]1CC[C@H](N(C)Cc2cccc(C(F)(F)F)c2)[C@H](C)C1
",2.4504,0.8963315252130001,4.360068729794705
"N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3cccc(Cl)c3)c3ccccc32)c1
",4.80048,0.539175735419,3.423848653465424
"CSCCCCNC(=O)N[C@H](C)c1nnc2ccccn12
",2.2327,0.771504493871,2.8547928451976823
"COc1ccc(CNC(=O)N[C@@](C)(CO)C2CC2)cc1OC
",1.664,0.72149871583,2.8181656588753463
"C[C@@H](Cc1cccs1)N(C)C(=O)CCc1nc(-c2ccncc2)no1
",3.2153,0.6399212155349999,2.928638922480617
"COC[C@@H](C)[NH+]1CCN(Cc2ccc(Cl)s2)CC1
",1.1369,0.886613618146,4.247569175644307
"CCCC12CN(C(=O)CCl)CC(C)(CN(C(=O)CCl)C1)C2=O
",1.5103,0.730182573298,3.903129057985038
"Cc1ccc2c(c1)cc(C(=O)N1CC[C@@H](C(=O)NC3CCCC3)C1)n2C
",3.00762,0.912450419361,2.681851895102355
"Cc1cccc2sc(N3CCN(C(=O)c4cc(-c5ccco5)on4)CC3)nc12
",3.81512,0.5097080828399999,2.463811672242402
"O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cccc(Cn2cc(Cl)cn2)c1
",3.2644,0.790403748909,2.9783458456419933
"O=C(C[C@@H]1C[NH2+]CCO1)NCc1ccc(F)cc1F
",-0.0667,0.829693407133,3.674728937520799
"C[C@@H](c1cccc(Cl)c1)N(C)[C@@H]1CC[C@H]([NH3+])C1
",2.4958,0.8808270100799999,3.942708402893676
"[NH3+][C@@H](CC1=C[C@H](S)c2ccccc2C1)C(=O)[O-]
",-0.1095,0.597555868683,4.787320234038321
"C[NH2+]CCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccccc32)c1C#N
",0.91198,0.6896292317380001,4.032365845557539
"C[C@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccccc2C1
",4.3345,0.70089838111,2.523495304946728
"O=S(=O)(Cc1ccccc1)NC1(c2ccccc2)CCC1
",3.1854,0.9082127881799998,2.0967690050475536
"C[C@H](CC1CCCC1)C(=O)NNc1ccc(F)cc1
",3.4852,0.7816325247470001,2.6206879118797755
"COc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1OC
",3.0971,0.823852178575,1.9206270792711244
"CC[C@H](C)CN(CC)C(=O)C(=O)NCC[NH3+]
",-0.7609,0.615057615404,3.741698799014943
"Cn1cc(C#N)cc1C(=O)NC[C@H]1CC=CCC1
",1.98288,0.829562892558,3.217629809128468
"Cc1ccc2c(c1)N[C@@]1(CCOC1)CN2
",1.99152,0.6812835659890001,4.013554295607668
"CC[C@H](c1cc(Br)ccc1O)[NH+](CC)CC1CC[NH2+]CC1
",1.484,0.716422066855,5.3128062964586125
"C[NH+](C)CCN1C[C@@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)CC1=O
",-1.2558,0.624552991147,3.850106995998578
"COc1cc(CC(=O)O[C@@H](C)c2cccc(C#N)c2)ccc1C
",3.7222,0.767374493113,2.5567820265855
"COC(=O)CN1C(=O)NC(C2CC2)(C2CC2)C1=O
",0.27,0.589023216645,2.616398118299609
"O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)[O-])c(O)c1
",0.6814,0.5955087950119999,2.3002167200739336
"CC1CCC([C@@H](C)[NH3+])(N(C)C)CC1
",1.1273,0.695527087966,4.205307979299225
"Cc1oc(-c2cccs2)nc1C(=O)NCCc1cc(F)cc2c1OCOC2
",3.68962,0.701813684933,2.7127182695303294
"O=C([O-])C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H]1CCCO1
",0.4685,0.614270536082,3.4305913744404632
"C[C@@H]([NH2+]Cc1ccon1)c1ccc2ccccc2c1
",2.6524,0.7735971597910001,3.5874954210372816
"O=C(CN(CCO)c1ccccc1)NNC(=O)C1CCC1
",0.4328,0.678110081001,2.1297127208233047
"CNc1ncccc1C(=O)N(CC#Cc1ccccc1)C1CCCC1
",3.5598,0.849382781276,2.4657538705285926
"Cc1ccc(CCNC(=O)CCCc2nnc3n4nc(C)nc4c4ccccc4n23)cc1
",3.22364,0.424081419175,2.538893256043579
"C[NH+](C)[C@@H](CNCc1nc2c(s1)CCC2)C1CCCCC1
",1.8148,0.8450860034800001,3.923475316824416
"CCN(CC)c1ccc(C(=O)Nc2ccc3oc(COC)nc3c2)cn1
",3.4677,0.684531868525,2.395011610045781
"CC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4cncc(Br)c4)n3)cc2)CC1
",3.9817,0.561421859677,2.346270236970355
"COCc1ccc(C[NH+]2CCCC[C@H]2c2ncc[nH]2)o1
",1.4592,0.877728998763,4.653667258901583
"CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1
",2.70068,0.801662638519,2.2752517911522503
"CCc1ccccc1NC(=S)NC(=O)c1c(OC)cccc1OC
",3.393,0.7983124138850001,1.9606736765502948
"C=C(C)COc1cc(C[NH+]2CCCC[C@H]2[C@H]2CNC(=O)C2)ccc1OC
",1.7236,0.734839440531,4.502030225896973
"O=C([O-])COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
",1.493,0.8075696380230001,2.8259928512014003
"C[C@H]1CN(Cc2ccccc2NC(=O)c2ccncc2Cl)C[C@H](C)O1
",3.5965,0.883154571892,2.8889125184428703
"Cc1ccccc1NC(=O)[C@@H](C)Sc1nnnn1Cc1ccccc1
",3.14912,0.679867389297,2.3615023840190776
"CN1C(=O)Cc2cc(NC(=O)Nc3ccccc3Cl)ccc21
",3.5029,0.8705336377770001,1.987282910536635
"COc1ccccc1[C@H]1C[C@@H](c2ccc(C(C)C)cc2)Nc2ncnn21
",4.5564,0.7179805163249999,3.3765493806139624
"Cc1nc([C@@H]2CCCN(C(=O)c3ccc4c(c3)ncn4C3CC3)C2)ncc1C(=O)N(C)C
",3.19122,0.622892616559,3.126323274853757
"COc1ccc(NC(=O)C[C@H]2SC(N)=NC2=O)c([N+](=O)[O-])c1
",0.8887,0.614924275311,2.8273548896445764
"CSc1nc(-c2ccccc2)nc(Sc2ccccc2)c1C#N
",4.8883800000000015,0.480099719016,2.256473182847543
"CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1
",1.6966,0.8340198834229999,2.871969569979118
"O=C1Nc2ccccc2[C@@H]1c1ccccc1
",2.7706,0.763949560397,2.2812371436490353
"C[n+]1cn(CS(C)(=O)=O)c2ccccc21
",0.4679,0.711573689541,2.9569849011678944
"CC(C)c1ccc(CNC(=O)[C@@H]2C=C[C@H]([NH3+])C2)cc1
",1.6128,0.7999790102399998,3.632217124950581
"CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc2NC1=O
",2.39032,0.754763182266,2.901374234231458
"Cc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)nc(C)n3C)cn1
",1.88254,0.707017824574,2.2787317023192983
"Cc1cc(C)c2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1
",2.34672,0.68730740455,3.440243800180052
"COc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1NC(C)=O
",3.1224,0.7132649950640001,2.015259293003401
"CC[NH+]1CCN(CC(=O)Nc2ccccc2N2C[C@@H](C)O[C@H](C)C2)CC1
",0.4591,0.816687263233,3.9315973806139626
"C[C@H]1CCC[C@H](C[NH+]2CCC(N3CCCCC3=O)CC2)C1
",1.8725,0.849471657749,4.363248838190288
"C[C@H]1CCc2c(sc3nc(SCCN4CCOC4=O)n(C[C@H]4CCCO4)c(=O)c23)C1
",3.3061,0.488945334863,3.5483840989548066
"C[C@@H]1OCC[C@H]1[NH2+]CCOCc1ccc(Cl)cc1
",1.5974,0.80424712924,4.004719707674761
"OCC[C@H]1C[NH+](Cc2ccc(F)cc2F)CCN1Cc1ccc(F)c(F)c1
",1.8947,0.750768990908,4.0267118691826544
"CC[NH2+]C[C@H]1CCO[C@H]1c1ccc(OCC)cc1
",1.7462,0.840789522817,3.857580358562334
"C[C@H]1CCC[C@@H](N(C)C(=O)NC[C@@H]2CCO[C@@H]2c2ccccc2)C1
",3.9843,0.875250278386,3.5961665223683195
"Cc1cccc(C(C)C)c1NC(=O)NC[C@H](C)C[NH+]1CCCC1
",2.55472,0.740014504734,3.9131923631239616
"CC[C@H](CC1CC1)[NH2+][C@@H]1CCCc2ccc(OC)cc21
",3.2147,0.833680876285,3.988635913262387
"CC(C)(C)[C@H](NC(=O)c1cccc(C(F)(F)F)c1F)C(N)=O
",2.4743,0.839268187694,2.810880274259961
"COc1ncnc(N)c1C[NH+](C[C@@H]1C[C@@H]1C)C(C)C
",0.5167,0.802375071982,4.7079030491641385
"CCOc1ccc(C[NH+](C)[C@H](C)c2ccc(F)c(F)c2)nc1
",2.5344,0.886070051558,3.840980025134032
"O=C1C[C@@H](c2cccc(Oc3ccccc3)c2)c2cc3c(cc2N1)OCO3
",4.6817,0.704858524052,2.716682878911227
"C#Cc1cccc(NC(=O)C[NH+](C)[C@H](C)C(=O)N(C)Cc2ccccc2)c1
",1.1682,0.734005378784,3.6818538529883234
"C[C@@H](C(=O)N1CCCc2ccccc21)S(=O)(=O)CC(F)(F)F
",2.3314,0.852904319272,2.9987784489666116
"C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)n1cncn1
",0.7243,0.83550625081,3.9055152155687183
"CNC(=O)c1ccc(N)cc1SC[C@@H](O)CO
",0.0737,0.453733435515,2.9028318601177734
"COc1ccc(-n2ccc(C(=O)NC[C@@H](C)c3ccsc3)n2)cc1
",3.4759,0.730392093006,2.7036181491568687
"O=C(Cn1ncc2ccccc21)N1CCC(Cc2ccccc2)CC1
",3.5176,0.7157635683849999,2.0338967663221705
"O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(CCO)CC1
",2.0469,0.772793950705,2.082724988128186
"c1ccc(COc2ccnc(N3CCC(n4cc[nH+]c4)CC3)n2)cc1
",2.5127,0.717305791073,3.135364466945873
"CCOc1ccc(CNC(=O)[C@H](CC)N2C(=O)CCn3nc(C)cc32)cc1
",2.42192,0.812055224388,3.039465874862642
"CCn1c([C@@H](C)[NH2+]C[C@@H](C)c2cccs2)nc2ccccc21
",3.5458,0.724119504658,3.8201703692161786
"O=C([O-])c1cc2sc(Cl)cc2s1
",1.9797,0.736929752217,3.4486772257435017
"C[C@@H]1CO[C@H](CO)CN1Cc1cccc(-c2ccccc2)c1
",2.9352,0.93313940793,2.8170080752601354
"CN(C1CCCC1)S(=O)(=O)c1ccc(NN)c([N+](=O)[O-])c1
",1.4435,0.486954523349,2.315861434197352
"COCCn1ccc2ccc(NC(=O)N(C)C[C@H]3CCC[C@@H]3O)cc21
",2.9124,0.838659032885,3.190737220501376
"C[C@H](CC(=O)Nc1cccnc1Cl)c1ccc(C(F)(F)F)cc1
",4.8861,0.7692567424150001,2.518957129607479
"Cc1cc(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)n(C)n1
",2.10606,0.929032643039,2.1260540933195
"CCNC(=O)NC1(C(=O)NCc2sc(-c3ccccc3)nc2C)CCCC1
",3.36662,0.6981829474860001,2.504781706093766
"Cc1ccc(NCC(=O)NNC(=O)c2cc(C)on2)c(C)c1
",1.47296,0.7506332597859999,2.1687483256609053
"O=C([O-])Cn1c(SCCc2ccccc2)nc2ccccc21
",2.121,0.656867658543,2.3196356168021417
"c1nn(C[C@@H]2CCCO2)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3
",3.5214,0.596498082585,3.2482681786999104
"CCN(Cc1cn(CC)nc1C)C(=O)c1ccn([C@@H](C)C(=O)[O-])n1
",0.38112,0.74625348065,3.4629562299389622
"CSC(C)(C)C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C
",2.11214,0.921852305904,4.278393225285154
"C[NH2+][C@@H](C)c1cccc(SCc2nc(C)cs2)c1
",2.99802,0.8438795294679999,3.6438035647845752
"O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",0.2149,0.741623719922,3.1570440068344774
"CCn1/c(=N/C(=O)C2(CCOC)CC2)[nH]c2cc(Br)ccc21
",2.9958,0.875464972677,3.2694494605915487
"COc1cccc(OC)c1COC(=O)c1cc2ccccc2oc1=O
",3.1672,0.517085012242,2.0932343347681925
"CC[C@@H](C)NC(=O)COc1ccc(C)nc1C[C@@H](C)[NH3+]
",0.8564200000000001,0.789286346702,3.55860932756738
"CC(C)Oc1ccc([C@H]([NH2+]C2CC[NH+](C)CC2)C(C)C)cc1
",1.4114,0.826302238317,4.6113648896445785
"O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(=O)N(C1CCCCC1)C1CCCCC1
",3.6848,0.404886601051,2.4885998245933934
"O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",4.4863,0.488100485704,2.1042231043562283
"CC(C)C[C@H]1COCCN1C(=O)c1ccc(-c2cscn2)cc1
",3.6972,0.8345443511759999,2.9047855012358497
"CCCCSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@@H]2C(=O)Nc1cc(C)cc(C)c1
",2.8222400000000003,0.737429437519,3.866872477233084
"CCOC(=O)[C@@]1(C)[C@H](N(C)C)C(C)(C)S1(=O)=O
",0.4454,0.706109284585,4.144599308155693
"COc1ccccc1N(C)S(=O)(=O)c1cccc2ccccc12
",3.6735,0.7144277754180001,1.8895972877667333
"Cc1ccc([N+](=O)[O-])c(N2CC[C@H](C(N)=O)C2)c1
",1.21482,0.651537816825,2.5296622959693598
"CNC(=O)c1ccc(CNC(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1
",3.79982,0.610398970088,1.9525863014983609
"c1ccc([C@H](NCCc2nnc3n2CCCCC3)C2CCCC2)cc1
",4.0681,0.831457791056,2.81294938401908
"CO[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1
",3.3481,0.8930998243870001,2.5374485481154547
"CCOC(=O)c1cn(CC(=O)Nc2cc(C)cc(C)c2)nn1
",1.7103400000000002,0.8563890517080001,2.138477455547413
"C[C@@H](NC(=O)c1ccccc1N(C)c1ccccc1)C(N)=O
",2.0581,0.8906751231910001,2.417682418017842
"CC1=C(C(=O)CSc2nnc(C3=c4ccccc4=[NH+]C3)n2C2CC2)C[C@@H](C)N1C1CC1
",0.7176,0.662082464129,4.2716260052909885
"C[C@@H]1CCC[NH+](CCNC(=O)CC2CN(C(=O)OC(C)(C)C)C2)C1
",0.6744,0.787153523741,4.275263890406593
"Cc1cc(NC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)no1
",1.97834,0.839937654709,2.8674440825827863
"CCN(Cc1ccccn1)C(=O)c1ccc(C#N)cn1
",2.01058,0.852636999631,2.2346485889137053
"Cn1ccnc1[C@@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)cc1
",3.4354,0.435800501597,2.931260298265128
"O=C(Cc1cccs1)N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",1.1235,0.695611272858,3.3463844290112035
"CN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2s1
",2.9484,0.596966954371,2.9453631731634773
"C#CCNCC(=O)Nc1ccc(S(C)(=O)=O)nc1
",-0.3536,0.582321235681,2.5647589110782576
"COCc1nnc(/N=C(\[O-])c2sc(-c3ccc(F)cc3)nc2C)s1
",2.6941200000000003,0.511779113838,3.010139138831647
"CCOC(=O)C1=NC(=S)N[C@@H](c2ccsc2)/C1=C(/[O-])C1CC1
",1.7058,0.519075833328,3.988226680312925
"CCOC[C@@H]1CCN(C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C)C)C1
",4.4705,0.765746426516,3.1063588107331395
"CO[C@@H](C)C(=O)N1CCN(C(=O)Cc2ccccc2F)CC1
",1.0739,0.8472049874609999,2.4445416866180953
"CC(C)(C)c1ccc(OCc2ccc(C(=O)NNC(=O)[C@H]3CCCO3)cc2)cc1
",3.5031,0.7415232825560001,2.537429155667601
"O=C(CSc1ccc([N+](=O)[O-])cn1)/N=C1/N=[NH+][C@H](c2ccccc2)S1
",1.9429,0.488999612583,3.9410696917113848
"C[C@H]1COCCN1C(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1
",2.7391,0.917213742377,3.1796856397232727
"Cn1ccc(CN2CCO[C@H](CNc3cccnn3)C2)cc1=O
",0.4882,0.8831872310609999,3.0851801573260285
"COc1ccccc1C(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)[O-]
",1.8694,0.854287225747,2.264517417204603
"NC(=O)c1cccc(CNC(=O)Cc2c(F)cccc2F)c1
",1.9226,0.890806888935,1.88845450472774
"CCC[C@@]1(C)O[C@]1(C(=O)OC)C(C)C
",2.1432,0.517110029317,4.01511770761167
"CCOCCCC(=O)Nc1nc(-c2ccc(N)cc2)cs1
",3.1475,0.599973080517,2.0257751588937083
"O=C(OCc1cccc2ccccc12)c1cnccn1
",2.9868,0.6754369145010001,1.9089593416756612
"CCOc1ccccc1CS(=O)(=O)c1ccccc1C(=O)OC
",2.8458,0.7544069558130001,1.9318916960507568
"COc1cccc(/C=N/c2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1O
",3.7624,0.7159857460340001,2.322994293506355
"CN1CCO[C@H](C[NH2+]C2CCCCCCCCCCC2)C1
",2.5537,0.8655055701309999,4.10022221884657
"C[C@@H](O/N=C(/N)COc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1C
",2.4376,0.455664473383,3.253299579312899
"COc1ccc(S(=O)(=O)NCC[C@H]2C=c3ccc(OC)cc3=[NH+]C2=O)cc1
",-1.2905,0.6488598361010001,3.6182278181824814
"Cc1cscc1CNC1=[NH+]C[C@@H](c2ccccc2)S1
",2.07082,0.908499457243,4.096680311147173
"N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
",4.42668,0.188435198637,2.2320039459114693
"C[C@H]1C[C@H]1N1CC(=O)NC1=O
",-0.0534,0.554083579679,3.495765574927637
"CC(C)c1ccc([C@H]2[C@@H]3C[NH+](C(C)C)CC=C3[C@@H](C#N)C(=N)C2(C#N)C#N)cc1
",2.94981,0.7739443373780001,4.94429953317246
"O=C(Nc1ccccc1N1CCCC1)N1CCN(c2cc[nH+]cc2)CC1
",2.455,0.922730443011,2.851684834119005
"CCNC(=O)C/C(C)=N/NC(=O)c1ccc(OC)cc1OC
",1.3357,0.593879183549,2.155562587955988
"CCC(=O)Nc1ccccc1OCCCc1ccccc1
",4.0467,0.750248237379,1.5838015018949694
"CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2CC3)sc2c1CCC2
",1.9303,0.617806213506,4.6735480695183576
"Cc1nc2sc([C@@H](c3ccccc3F)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
",3.08432,0.5174086697720001,3.0976117874863185
"O=S(=O)(NCC1CCN(c2cnccn2)CC1)c1cccc(F)c1
",1.8106,0.8962769405169999,2.2474221016488816
"COc1ccc(-c2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)o2)c(OC)c1
",4.6731,0.482719821622,2.005753077831029
"COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
",4.8097,0.277678730491,2.05387676549994
"Cc1ccc2nc(NC(=O)c3ccc(NC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)cc3)sc2c1
",4.84862,0.417272290496,2.563645701803914
"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(S(C)(=O)=O)cc1
",3.1076,0.8033085475399999,2.0102281707823426
"C[C@@H]1CCC[C@@H](NC(=O)Nc2ccc(N3CCOCC3)c(F)c2)C1
",3.3625,0.873567258884,2.833842166712227
"CCN(Cc1ccccn1)C(=O)Nc1ccc(CN2CCCC2=O)cc1
",3.258,0.8535491748299999,2.1392682586944307
"Cc1cc(NC(=O)NCc2cn3cccc(C)c3[nH+]2)n(C)n1
",1.42544,0.775026371997,3.5392714961445737
"CCC[C@H](C)C(=O)NCc1c(O)ccc2c1CCCC2
",3.3234,0.8501728121369999,2.798150459717391
"O=C(N[C@H]1CC[NH2+]C1)[C@@H]1CCOC1
",-1.5252,0.581061616243,4.625388612819048
"CCN(CCC[NH+]1CCCC1)CC1CC[NH2+]CC1
",-0.6495,0.647386480496,5.087286833829361
"Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(c2cc3nccnc3[nH]2)CC1
",3.0087,0.748020305241,2.8299047067772936
"CCOC(=O)[C@@H]1CCCN(c2ncnc(Nc3ccccc3Br)c2N)C1
",3.3444,0.703718380836,2.7834901487406083
"C=CCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
",1.54984,0.8672352778010001,2.3107836734825664
"Cc1cccc(C)c1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
",3.61444,0.7367963334000001,2.2079068849149444
"Cc1ccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c(Cl)c1
",3.61452,0.832668320435,2.1589361860094183
"COC[C@H](C)Nc1ccc([N+](=O)[O-])nc1
",1.4366,0.594559043897,2.874422306045977
"C[C@@H](OCC(F)(F)F)C(=O)NNC(=O)C(C)(C)C
",1.1473,0.765445503732,3.0079092661420432
"CC[C@@H](C)C(=O)N1CCCC[C@H]1C[C@@H](C)O
",2.1845,0.801912073912,3.3030680340027923
"Cc1nc(Cn2cccc2[C@H](C)O)sc1C
",2.66304,0.885993848014,3.2441522455683893
"CCOC(=O)C1=C(C)NC([S-])=C(C#N)[C@@H]1c1cccnc1
",1.88758,0.6826847501629999,3.4493084950650568
"CC(C)(C)OC(=O)C1CCC([NH2+][C@H]2CCC[C@@]2(C)CO)CC1
",2.0014,0.784543682633,4.370681248337058
"[O-]c1c([C@H](c2ccco2)[NH+]2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12
",2.2075,0.418456301383,4.173878339237415
"CC(C)(C)c1ccc(=O)n(CCCOc2ccc([N+](=O)[O-])cc2)n1
",2.9181,0.4572648972990001,2.200190845948061
"C[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N[C@H](CO)c1ccco1
",3.6148,0.821421928091,3.103243329043238
"CCC1CCC2(CC1)NC(=O)N(CC(=O)NCCN1c3ccccc3C[C@@H]1C)C2=O
",2.4446,0.703244172396,3.468373206251117
"N#Cc1ccc(N2CCC(NC(=O)C[C@@H](O)c3cccc(F)c3)CC2)nc1
",2.30108,0.846704623255,2.8110480137763627
"O=C(Cn1c(=O)oc2cc(Cl)ccc21)NC1CCCCCC1
",3.0869,0.8722882548950001,2.1306376429010427
"Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3cccc4ccccc34)c(=O)c12
",4.81062,0.370143125585,2.1930175131451524
"C1CCCC(NC2=[NH+]CCC[NH2+]C23CCCCC3)CC1
",0.4479,0.61207454675,4.628650404772335
"O=[S@](Cc1coc(-c2ccc(F)cc2)n1)Cc1ccccc1Cl
",4.583,0.646755331,2.8659764103267586
"C[C@H]1CCc2c(cnc3c(C(=O)NC[C@H](C)c4ccccc4)cnn23)C1
",3.3876,0.770744244114,3.1698669190755018
"Cc1ccc(Cl)cc1NC(=O)c1cnn(-c2cccc(F)c2)c1-n1cccc1
",5.01622,0.506364678886,2.276748698508817
"CC(C)[C@H](CCl)Nc1[nH+]c2ccccc2n1C
",2.6677,0.8305716796520001,4.276256068471862
"COc1cc(C(=O)N(c2ccccc2)C(C)C)cc(NC(C)=O)c1OC
",3.7174,0.8323454323999999,2.1420266725622525
"O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC1CC1
",1.9877,0.8175412812430001,3.4421213187435797
"CN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
",4.3873,0.480893579632,2.4685817310157905
"C#CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21
",3.07312,0.666150231358,2.568433033611143
"CCC[C@H](CC(=O)OC)NC(=O)c1cc(C)ccc1C
",2.76504,0.808847397506,2.4506470714390005
"N#C[C@H]1CN(c2nc3cc(N)ccc3o2)CCO1
",1.13878,0.766230749442,3.401529443656836
"Cc1[nH]nc(CCC(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)c1C
",1.82454,0.895577311905,3.8255049181758767
"C[C@H](OC(=O)c1cnc(-c2ccccc2F)s1)[C@H]1CCOC1
",3.531,0.7895481113320001,3.293873665919476
"COc1cc2c(cc1OC)[C@H](c1ccc(SC)cc1)C1=C(CC(C)(C)CC1=O)N2
",5.6263,0.647897621293,3.0157731206457115
"C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccc(OC(F)(F)F)cc1
",2.9414,0.921578271286,2.8297454638371136
"CNC(=O)c1ccc(CNC(=O)c2cc(C(C)C)n(C)n2)cc1
",1.8331,0.889814140272,2.208698014732075
"CCN1CC(=O)Nc2cc(C(=O)NCC(C)(C)O)ccc21
",0.9657,0.7828910583600001,2.5111990860192144
"C[C@@H](CCc1ncnn1Cc1cccc(Cl)c1)[NH+]1CCCC1
",1.9796,0.8881038041150001,4.023690851183038
"CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccco1
",4.9841,0.554925860837,2.666050157854041
"Cc1cc(C[NH+]2CC[C@@H](CNC(=O)C(=O)N3CCOCC3)C2)oc1C
",-0.7237600000000001,0.734050531879,4.365866147911993
"CCOc1cc2c(cc1OCC)[C@H](c1ccc3c(c1)OCCO3)NCC2
",3.4903,0.869887631915,2.8173857992494167
"Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(C)c1
",2.59236,0.944135305445,2.1050752568448026
"Fc1nc(Br)ccc1Br
",2.7457,0.64577844897,2.8678183918409417
"O=C(NCCCO)Nc1cccc(F)c1
",1.3296,0.666520654796,1.6909397122105112
"O[C@H]1CCCNc2ccccc21
",1.9257,0.615722015439,2.6960028740854387
"CC(C)[C@@H](NC(=O)C1C[C@H](C)O[C@H](C)C1)c1nc(-c2nc[nH]n2)no1
",1.8716,0.851658591055,4.355332341081459
"CCC[NH2+][C@H](Cc1ncccc1C)c1ccccc1Cl
",3.30062,0.853507805282,3.5682957893877187
"CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cn3cc(Cl)ccc3n1)C2
",1.3355,0.741210292782,3.030520954163345
"COc1cc2ccccc2cc1C(=O)N1CCN(c2ccccc2O)CC1
",3.5164,0.756853880432,1.9526673819563636
"Cc1ccc(CN(CCc2ccccc2)C(=O)[C@H](C)NC(N)=O)s1
",2.68462,0.806007443276,2.6603778955752784
"O=C(N/N=C/c1cccc(O)c1)c1ccc2c(c1)OCCO2
",1.9273,0.673915444352,2.090602924494449
"CCOc1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)[O-])[C@@H]1C[C@H]21
",1.4580000000000002,0.839321409007,4.768957257332005
"CCc1ccc(N2C[C@H](C(=O)N[C@H]3C[C@@H]3C)CC2=O)cc1
",2.1265,0.92495972463,2.9642476402549733
"Cc1noc([C@@H](OC(=O)/C=C/c2c(F)cccc2F)c2ccccc2)n1
",4.00222,0.492547037224,2.977414888865347
"O=C(NCCOCC(F)(F)F)c1ccc(C2CCCCC2)cc1
",4.043,0.7709388804839999,2.0573168143939515
"COCCN(CCC#N)C(=O)N1CCCCC1
",1.45438,0.736715308374,2.3106002356867097
"COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)c1ccc(F)c(Cl)c1)CC2
",1.96932,0.584613015927,2.7508457078076307
"Cc1ccccc1CN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
",3.81372,0.661905758829,2.7411741092153754
"C[C@@H]1CCC[C@]12CC(=O)NC(=O)[C@@H]2c1ccc(F)cc1
",2.7622,0.7965549512360001,4.004750282874788
"N=C1NC(=O)N[C@@H]1c1cc(Cl)c2c(c1)OCO2
",1.3998700000000002,0.7147954189769999,3.4843917681445298
"CC[NH2+][C@@H](Cc1ccnc(N)c1)C(C)(C)N1CCOCC1
",0.269,0.808654363417,3.966202493176822
"NS(=O)(=O)c1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)cc1
",3.0247,0.78752536712,2.595450576835983
"Cc1nc([C@H](NC(=O)[C@H]2CCO[C@@H]2C)c2ccccc2F)no1
",2.14772,0.937385994278,3.775072778717876
"O=C(NC1CCCCC1)C1=NN(c2ccccc2)C(=O)CN1
",1.3852,0.894966513655,2.5369272033406034
"CCCCc1nc([C@@H](C)[NH3+])cs1
",1.7886,0.7684763222840001,3.696065611348177
"CC(C)(C)OC(=O)C1CCC(NC(=O)N2CCN(CC(F)F)CC2)CC1
",2.4792,0.7665083097900001,2.4640472576110053
"COc1ccc(-n2nnnc2SCC(=O)N[C@H](C)c2cccs2)cc1
",2.7019,0.6367123156800001,2.6063754609421554
"O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccncc1
",2.2807,0.6735483809389999,2.076398195634118
"N#Cc1ccc(Cl)c(NC(=O)NCCCCn2ccccc2=O)c1
",2.97528,0.78185247491,2.2090169668859456
"CCSc1ccc(N[C@@H](C)C(=O)NC(C)(C)C)cn1
",2.9087,0.808006855685,2.812388213538897
"CC[NH+](CC)C1(C(=O)Cc2nc(C)c(C)s2)CCCC1
",2.10904,0.875500034772,3.927116354831997
"CC[NH2+][C@@H](c1ccc(F)c(C)c1)c1ccc(Cl)cc1OC
",3.46882,0.879518420209,3.4220912536857453
"COc1cc(F)cc(CNC(=O)c2cc[nH]n2)c1
",1.4874,0.870619001608,2.4800308106073
"CC(C)c1nnc(C[NH+]2CC[C@H](CO)[C@@H](O)C2)o1
",-1.0490000000000002,0.6730962644580001,5.067460644753709
"CC(C)(C)OC(=O)N1CCC(/C(=N/O)C(F)(F)F)CC1
",3.026,0.454397719819,2.6787879847405502
"CC(=O)c1cccc(NC(=O)N(C)[C@H](C)C(C)(C)C)c1
",3.7875,0.828227471083,2.5356762627605
"Cc1cccn2cc(CC(N)=S)[nH+]c12
",0.8904200000000001,0.752965353462,4.138665201076753
"CCc1c(C(=O)N[C@@H](C)c2ccncc2)cnn1-c1ccc(C)cc1
",3.62912,0.7548690680310001,2.5940580990786657
"CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1
",2.1343,0.757908464312,2.3129424559052687
"CCOC[C@@H]1CC[NH+](CC(=O)N[C@@H](C)c2ccc(F)cc2)C1
",0.9442,0.798831367429,4.244440913417533
"C[C@H](Cc1ccc(F)cc1)NC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",1.8192,0.875483981948,2.9137432410472113
"CCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC)c1
",4.798,0.258205616155,2.3376085112648166
"CCOC(=O)C[C@@H](C)CNC(=O)N1CCC[C@@H]1C1CCCC1
",2.9399,0.760428726769,3.078853779354428
"CC(C)[NH+](Cc1nc(-c2ccc(Cl)cc2)no1)CC(F)(F)F
",2.7456,0.909237681331,3.730553351183039
"Clc1cccc(C[NH+]2CCOCC2)c1Cl
",1.4085,0.84245981346,3.86112775207762
"CCN(CC(C)(C)C[NH3+])c1cc[nH+]cc1C
",0.90352,0.8038796937710001,4.679109119355489
"CCC[C@@H]1C[C@@]1([NH3+])C1(c2ccccc2)CCCC1
",3.2991,0.8268619664560001,3.8687265124084895
"COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1Br
",2.7105,0.642522169274,2.475725444321439
"CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCc2ccccc21
",3.7794,0.784199695343,2.729501791152252
"C[C@H](NC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccc(-n2ccnc2)cc1
",4.9842,0.502430024775,2.9071236485491814
"C[C@H]1C[C@@H]([NH3+])CN(c2[nH+]ccc3sccc23)C1
",1.1721,0.8201249401880001,5.195377330133715
"CCCN(CC)c1ccccc1C[NH2+]CC
",2.0062,0.7501466529559999,3.1946407830406387
"COc1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cn1
",3.4056,0.7606612518449999,2.18787431309972
"C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.7809,0.8446980285060001,3.8796795679734046
"NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)CCO1
",-0.1604,0.866915014179,2.7624547637466943
"COc1cc(C(=O)N/N=C(\C)c2ccc(Br)cc2)cc(OC)c1OC
",3.6289,0.571559653226,2.012650567280323
"N=[S@](N)c1cnc(N)s1
",0.33857,0.568521359135,4.7913214627603
"O=C(N[C@H](c1nccs1)C1CC[NH+](CC2=CCCOC2)CC1)c1ccccn1
",1.6508,0.7311892084460001,4.323207186481003
"Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
",3.63851,0.810272578267,2.4103290837627167
"C[C@H](O)[C@@H](C)SCc1nc(-c2ccc3c(c2)OCO3)no1
",2.4678,0.908072205154,3.3255384346593946
"Cc1nc2cc3nccnc3cc2n1C
",1.82492,0.556889771143,2.4068758737234166
"C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)OCO3)[C@@H]1C
",2.9015,0.840907306882,3.2542664070155247
"CC[C@@]1(C)C[C@H]([C@H](Br)C(C)C)CCO1
",4.0012,0.674456796039,4.136067600711728
"Cc1ccc(-n2nc3c(c2NC(=O)Cc2cccc4ccccc24)CS(=O)(=O)C3)cc1
",3.94352,0.51263122882,2.4885868496698134
"CCn1cc(S(=O)(=O)N(C)Cc2nn(CC)cc2Br)cn1
",1.7026,0.7755690620710001,2.789317304642696
"C=CCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc([N+](=O)[O-])ccc21
",3.4813,0.294303702426,2.6106365831242027
"C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
",4.67698,0.712937352832,2.3044810387611
"N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2
",3.59176,0.784809192404,3.1870128246514025
"Cc1cc([C@](C)(O)CNc2ncc(S(N)(=O)=O)s2)c(C)o1
",1.31994,0.7686432916399999,3.5862604276152643
"CC(C)[C@H](NC(=O)[C@@]1(C)CCCO1)/C(N)=N/O
",0.4427,0.29482599511700003,3.6702621652985488
"CCc1ccc(C(C)(C)NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1
",3.7457,0.848960225731,2.3526350711497632
"CC(C)c1[nH]c2ncccc2c1C[NH+]1C[C@H](C)C[C@@H](C)C1
",2.7471,0.8887116750759999,4.609165879248703
"COc1cc(/C=C2\SC(=S)N(c3ccc(C(C)=O)cc3)C2=O)cc(OC)c1O
",4.0178,0.432991843883,2.2817741780292966
"O=C(Cn1nnnc1-c1ccc(Br)cc1)N1CCCCC1
",2.1151,0.853995130171,2.112731388401905
"O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(OCc2ccccc2F)CC1
",3.2488,0.7307835694779999,2.431199241190248
"Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)c1cc2ccccc2oc1=O
",3.07858,0.399144852535,2.9148573463512517
"C[C@H]([NH2+][C@@H]1CCc2n[nH]cc2C1)c1nc2ccccc2n1C
",1.4783,0.776315857655,4.452838123337059
"C#CCN1CCC(C(=O)NC[C@@H](C)Oc2ccc(F)cc2)CC1
",2.0544,0.820159291041,2.676816098331061
"C[C@@H]1CCC[C@@H](NC(=O)CC(C)(C)C)C1
",3.1175,0.737082969234,2.8569575484157568
"Cc1cc(Cl)cc(C)c1OCC(C)(C)C(=O)[O-]
",2.11174,0.831278986332,2.746755393029368
"CCCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(Br)cc2)CC1
",2.9072,0.7358873997,2.035335444632958
"COc1ccc(CNC(=O)Cn2cnc3c(c(C)c(C)n3-c3ccc(Cl)cc3)c2=O)cc1
",3.78244,0.470084146128,2.273597127011321
"COC[C@@H](C)NC(=O)c1c[nH]nc1-c1ccccc1Cl
",2.4948,0.888907635649,2.9412133718053006
"Cn1cccc1/C=C\[N+](=O)[O-]
",1.2725,0.478429233713,2.959803413220307
"O=C(N[C@H](c1ccccn1)[C@H]1CCC[NH+](Cc2ccccc2F)C1)c1cccs1
",3.2484,0.6448464578199999,4.192624185531889
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NCCc2ccccc2)CC1
",1.34044,0.679861799953,2.95156692658664
"C[C@@](O)(CNC(=O)c1ccoc1)CN1CCOCC1
",0.0926,0.812897349881,2.9929648349566964
"COc1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc(OC)c1OC
",3.82,0.784273829465,2.0420394312089543
"CCCCNC(=O)[C@H](C)[NH+]1CC[C@H](CC(C)C)C1
",1.2421,0.667327500447,4.591206811158734
"C[C@@]1(NC(=O)CCNC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3C2)CCS(=O)(=O)C1
",-2.5815,0.525245436967,4.355449135373215
"O=C(NCCc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1
",2.5321,0.900854157623,2.017330961838022
"COc1cc(OC)cc([C@H]2CCN(C(=O)C3=Cc4ccccc4OC3)C2)c1
",3.4957,0.8134966988519999,2.845200038674541
"C[C@](Nc1ccc(C(N)=O)nn1)(C(=O)[O-])c1ccccc1
",-0.3473,0.802224960601,3.2698480176114755
"Cc1c(Br)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nn1C
",3.82572,0.8397375990070001,4.290036647973833
"C[C@@H]1CCC[C@@H](C)N1C(=O)CN1C(=O)NC2(CCOCC2)C1=O
",0.8769,0.7769451122600001,3.770188860043495
"CCC(CC)n1nc(C)cc1NC(=O)[C@]1(C)CC(C)=NO1
",3.04602,0.896225100653,3.613950739934523
"COc1ccc(-c2nnn(CN3CCO[C@H]4CCCC[C@@H]43)n2)cc1OC
",1.9582,0.812153979189,3.2568487976180105
"Cc1cc(OCC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)ccc1Br
",3.55772,0.422898777547,2.1155816709592514
"COc1ccc(NC(=O)Nc2ccn(Cc3ccccc3F)n2)cc1
",3.7231,0.722540968537,1.9419127746381784
"Cn1cc(/C([O-])=N/S(=O)(=O)c2ccccc2F)c(C(C)(C)C)n1
",1.3525,0.631044593875,3.0731021941592047
"C[C@H](SCc1cccc(F)c1F)C(=O)Nc1ccccc1F
",4.3643,0.847272751092,2.4415545491653847
"Cn1nc(C(=O)NCCc2ccccc2)cc1NC(=O)c1ccccc1
",2.6449,0.716442016303,1.889564874079044
"COc1ccccc1C(=O)Nc1nc2c(s1)CN(C)CC2
",2.3919,0.946140411039,2.101559774278323
"C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cccs1
",3.8773,0.7881689910609999,2.5648722526907117
"Cc1cc(C)nc(-n2cc(C(=O)N[C@H]3CCC(=O)NC3)c(C(C)C)n2)n1
",1.41094,0.871322929798,3.233594098844557
"CCn1nc(C)c(NC(=O)N2CC[C@H](COCc3ccccc3)C2)c1C
",3.59044,0.838960615644,2.6802577163081747
"CC[NH+]1CCC(N(C)CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)CC1
",1.47964,0.836015348689,3.7907904203639218
"CCC[NH+]1CCN([C@H]2CC[C@@](CO)([NH2+]C(C)C)C2)CC1
",-1.1477,0.60801667967,5.71278835687141
"C[C@H]1C[C@@H](NC(=O)NC2CCCCC2)CN1c1ccccc1
",3.2857,0.884278457228,2.850487642567828
"Cc1ccc2c(c1)N(C(=O)c1ccn(-c3ccccc3)n1)C[C@@H](C)O2
",3.60842,0.701416197408,2.7362485378652317
"Cc1cc(O[C@H]2C[C@@H](C)CC(C)(C)C2)ccc1N
",4.17082,0.764965982488,3.108306394065293
"CNc1ccc2nc(-c3ccccc3CC[NH3+])[nH]c2n1
",1.4509999999999998,0.676359172583,3.0777256097150447
"CC1(C)CC(NC(=S)N(C[C@H]2CC=CCC2)C[C@H]2CCCO2)CC(C)(C)[NH2+]1
",2.9812,0.550058276213,4.441482516955935
"CC[C@H](C)S(=O)(=O)CC(=O)OC
",0.3727,0.62006566988,2.9611184784810423
"O=C1CC[C@@H](C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CN1
",1.9515,0.8884315419040001,3.6230760923273433
"CCc1cc(N2CC[NH2+]CC2)nc(-c2ccc(C(F)(F)F)cc2)n1
",2.1082,0.936744528419,3.203930315302236
"Cc1ccccc1-c1noc(CN2CCN(Cn3cc(Cl)cn3)CC2)n1
",2.67022,0.683074444531,2.410897708087143
"C[NH2+][C@H](CSC(C)C)Cc1nc(C(C)(C)C)cs1
",2.6865,0.867854863229,4.227598304603581
"O[C@@H]1[C@@H](Nc2ccc(Br)cn2)OC[C@@H](O)[C@H]1O
",-0.305,0.619993313506,3.7818859331797903
"Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2cc1C
",2.8245400000000003,0.326510977531,2.3941418633985294
"COC(=O)c1ncccc1N1CC[C@H](C)[C@@H](O)C1
",1.0753,0.806256680283,3.1574574709883714
"O=C([O-])[C@@]1(Cl)C[C@@H]2CC[C@H]1C2
",0.5339,0.553917271623,5.242140523132402
"CCC[NH2+][C@H](COC)c1cscc1Br
",2.1715,0.850957126206,4.770417976138124
"Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
",1.78332,0.477205338051,2.0376187087041138
"CC1=CC(C)=N[C@@H]1C(=O)N[C@H]1CCC[NH+]([C@@H]2Nc3ccccc3S2)C1
",1.4407,0.7750669637340001,5.215815472949592
"Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1
",3.5680400000000003,0.497428884213,2.3661837014038305
"O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)CSc2ccccn2)C1
",4.314,0.523759100985,2.7332060391458004
"Cc1ccc(C)c(-n2ncc([C@H](C)[NH2+][C@H]3CCc4n[nH]cc4C3)c2C)c1
",2.70256,0.756415598576,4.435342910759493
"Cc1n[nH]c2cc(NC(=O)c3ncoc3[C@H]3CCCO3)ccc12
",2.96312,0.7678518094210001,3.288598756637165
"Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
",3.82892,0.794550810347,2.4919816643363277
"O=C(Nc1ccccc1C(=O)N/N=C/c1cccs1)c1ccco1
",3.3573,0.541730658239,2.1515457710229846
"CC(=O)N1CCCc2cc(NC(=O)N3CCN(C)c4ccccc4C3)ccc21
",3.4696,0.8087644703810001,2.298009467739586
"CC[NH+]1CCN(c2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1
",0.8462799999999999,0.669749764299,3.6504036184696567
"Cc1cc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)ccc1N1CCCC1
",3.90442,0.8280081388609999,1.9930141048482743
"Cc1ccc(N/C(=N/C(=O)c2ccc(C)cc2)NC[C@@H]2CCCO2)cc1
",3.68034,0.633732057658,2.6767159449984046
"C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1C#CCCO
",1.784,0.8313469988400001,3.3298723505093517
"CCOC(=O)c1ccc(-c2ccc([C@H]3C(C#N)=C(N)Oc4cc(N)ccc43)o2)cc1
",3.923680000000001,0.484433196061,2.990756651168862
"CCC(C)(CC)NC(=O)c1cnc2sc(C)cn2c1=O
",2.37292,0.941643392604,2.873318359494002
"O=C(NCCCO[C@@H]1CCCc2ccccc21)C(=O)Nc1cccnc1
",2.6206,0.6160050334839999,2.720992884269659
"CC[C@H](C#N)OC(=O)c1cc(Cl)c(Cl)n1C
",2.79088,0.781063758275,3.3602636341797782
"C[C@@H](CC(=O)Nc1ccccc1-c1nncn1C)n1cccc1
",2.8734,0.781822148002,3.0001183683687174
"O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)c1ccc([O-])nn1
",-2.4225,0.678322432931,4.241510593745936
"CC(C)c1nn(C)c2sc(C(=O)N(C)C[C@H](O)C3CC3)cc12
",2.6011,0.918167606379,3.3748658022912528
"CCC(CC)N1C[C@@H](CC)[NH2+]CC12CCCC2
",2.1454,0.799476105937,4.93854483906389
"O=S(=O)(NCC1(N2CCOCC2)CCCCC1)C1=Cc2ccccc2CC1
",2.9282,0.8324213252509999,2.845669097183689
"C=CCCC[C@H](C)[NH+]1CCN(C(=O)N2CCOCC2)CC1
",0.3839,0.601249487458,4.197285922120759
"CCOC(=O)C1(C)CCN(C(=O)[C@H]2CCCC[NH+]2C(C)C)CC1
",1.024,0.79638452516,4.336410960827431
"c1cnc2c(c1)CCC[C@H]2NCCc1ccncc1
",2.6863,0.906204594275,2.6854694233507583
"Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)c(N(C)C)c1
",3.58552,0.802046041733,2.8055219195163894
"CCc1c(C)sc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c1C#N
",2.4092,0.604527706275,2.836889447346662
"O=C(NCc1ccc([N+](=O)[O-])cc1)C1=Cc2cc(F)ccc2OC1
",2.8261,0.6863339472810001,2.2568208130397918
"CC(=O)Nc1ccc(SCC(=O)Nc2cccc(Cl)c2Cl)cc1
",4.6826,0.719215170554,1.8570510710507568
"Fc1ccccc1N1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",1.7428,0.838588871866,5.20578440280084
"Cc1ccc(C2(O)CC[NH+](Cc3cccnc3N)CC2)nc1
",0.43372,0.7844909527989999,3.7747475330109315
"COCC[NH+]1CCC[C@H]1CNC(=O)c1ccc(Cl)c2cccnc12
",1.3117,0.836652166169,4.1577311299229285
"CC(=O)N(c1nc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cs1)c1ccccc1F
",3.2052,0.605936038074,2.593379179604339
"O=c1c2ccccc2ncn1Cc1nc(-c2ccc(Cl)cc2)no1
",3.1482,0.565547494176,2.0207807160779314
"CCCCC(=O)N1CSC[C@@H]1C(=O)N(C1CC1)[C@@H](C)C1CC1
",2.8676,0.7173657735600001,3.508208940644751
"COc1ccccc1[C@@H](C)[NH2+][C@@H](CO)c1ccccc1F
",2.1923,0.8590111425,3.5875872612565263
"CCOc1ccccc1CC[NH2+][C@@H](C)C1CCC1
",2.3798,0.787923163314,3.433629809128468
"CCOC(=O)C(C)(C)c1nc(CC)no1
",1.4727,0.713963060706,2.7215127341885332
"CC[C@@H](N/C=C1/C(=O)NC(=O)c2ccccc21)c1noc(C)n1
",1.72982,0.664029421363,3.2343389385677486
"COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1Cl
",3.7144,0.77633598412,2.3573285410969578
"C[C@@H]1CN([C@@H]2CCC[C@@](CO)([NH2+]C3CC3)C2)C[C@@H](C)O1
",0.4951,0.8055850794600001,4.8840967904061445
"O=C1N=C([O-])/C(=C/c2cccc(Br)c2)C(=O)N1c1ccc(Br)cc1
",3.5206,0.644263208193,2.808031426263268
"NNc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
",1.2942,0.451454223688,2.5262183259045092
"CC1(C)CSC[C@H](N[C@H]2CC[NH+](C3CC3)C2)C1
",0.9273,0.792084883718,5.5437861852177335
"CC(C)[C@@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c1nc2ccccc2[nH]1
",3.652,0.7349172062270001,3.3470760345068347
"CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)nc1[O-]
",3.59772,0.407539436149,3.189347607200858
"CCOc1ccc(N2C[C@@H](NC(=O)c3cccc(OC)c3OC)CC2=O)cc1
",2.6378,0.7914810033600002,2.505676925221749
"COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCC([C@H](C)C(=O)NCc3ccc(Cl)cc3)CC1)C=2
",0.4026,0.6778289576559999,3.8785593884067633
"CC(=O)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",1.0291,0.618536253444,1.9643065818405567
"Cn1cc[nH+]c1N1CCN(CCn2cnc3ccsc3c2=O)CC1
",0.4328,0.702715133058,3.4244108259680406
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)C1=Cc2ccccc2OC1
",2.6847,0.848116499974,3.0795349317118483
"CC[C@H]1CCCCN1c1nc2ccccc2cc1C[NH3+]
",2.7456,0.926781411081,3.185468733684802
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2(C)Cc3ccccc3C2)c1
",2.8776,0.862707660892,2.4494561416846783
"CC(C)[C@@H](NC(=O)NNC(=O)Cc1ccncc1)c1nnc2ccccn12
",1.3945,0.596204364646,2.9910929688213166
"C[C@@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@@H](C)O1
",3.7887,0.69161415177,2.7935932612723477
"CCN(Cc1nc(C)c2ccccc2n1)C[C@@H](O)c1ccc(C)cc1
",3.80214,0.7215721089830001,2.661504469609543
"NC(=O)C[NH+](CC(=O)N1CCO[C@@H]2CCCC[C@@H]21)C1CCCC1
",-0.5308,0.7422958790240001,4.567750110616746
"CC[C@@H](C)C[C@H](C)NC(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1
",3.02852,0.8507451874040001,3.1973604113768825
"CCn1/c(=N/C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c(OC)ccc(OC)c21
",3.3296,0.513812783811,3.1909355825460644
"COCC[C@]1(CO)CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
",2.8855,0.842973759988,2.9183770495709176
"CCOC[C@@H]1CCC[NH+](Cc2cc(OC)c(O)cc2Br)C1
",1.9947,0.820871069334,4.399382567645053
"Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(F)cc1
",3.44912,0.835149625322,2.2193803061366104
"O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccc(F)cc1F
",1.5371,0.7437263764640001,2.8260107906124836
"CCNC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2
",2.5580000000000003,0.8383838752089999,2.855728206970136
"COc1cc(C(=S)N2CCN(CCO)CC2)cc(OC)c1O
",0.6948,0.785621509879,2.2776993975398465
"ClC(Cl)(Cl)[C@@]1(C2CC2)CO1
",2.5356,0.468345203898,4.196875822210257
"O=C([O-])Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1
",1.4332,0.910345548999,2.2610998538539206
"O=C(NCCCCn1cnnc1)c1ccc(F)cc1
",1.6274,0.8117068895110001,2.128165027440602
"[NH3+]C1(COc2ncnc3c2CCCC3)CCCCC1
",1.679,0.908464436243,3.392467899568473
"Cc1ncsc1C(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl
",4.25542,0.719451531747,2.4136806013762016
"CC(C)c1cc(C(=O)NC(C)(CO)CO)n(C)n1
",0.0166,0.711424485435,2.7861800741097547
"CN1CCN(C(=O)c2cccc(-c3ccoc3)c2)c2ccccc21
",4.0432,0.689305751962,2.270652364429578
"Cc1c(NC(=O)CC/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
",3.91652,0.6993873138240001,2.1907329548450143
"CCCOc1cccc(NC(=O)Nc2cnn(CCC)c2)c1
",3.7259,0.795332216194,2.0197453352087344
"CNC(=O)CN1CCN(C(=O)C(O)(c2ccccc2)c2ccccc2)CC1
",0.8127,0.833734121199,2.1868686191806788
"COCCCC(=O)N1CCCC[C@H]1[C@H]1CCC[NH2+]1
",0.5199,0.742562848581,4.115574145544584
"CCSc1ccc([C@@H](C)NC(=O)N[C@@H]2CCC[C@@]2(C)CO)cc1
",3.7099,0.674629467685,3.5614074532740903
"NS(=O)(=O)C[C@@H]1CCCN(C(=O)CCc2ccccc2Cl)C1
",1.7997,0.890173643036,2.6869174747643765
"Cc1cc(N2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)nc(C)[nH+]1
",1.60434,0.870729025663,2.7941326079667785
"[NH3+][C@@H]1C=C[C@@H](C(=O)N2CCC[C@H](CO)C2)C1
",-0.5961,0.6421209451300001,4.3780469248793565
"O=C(C[C@H]1CSC2=N[C@H]3CCCC[C@@H]3C(=O)N21)OCc1cc(-c2ccc3c(c2)OCO3)on1
",3.3760000000000003,0.602415069971,4.035922207062372
"CS[C@H]1CCC[C@H](NC(=O)NCCCC(C)(C)CO)C1
",2.7585,0.630263570385,3.446611238989292
"COc1cccc([C@H](C)[NH+]2CCC(OCc3ccccc3OC)CC2)c1
",3.0289,0.8184968689859999,3.5533067142291728
"COC(=O)[C@@H]1CN(C(=O)c2snnc2C(C)(C)C)C[C@@H]1C
",1.7167,0.7836843874230001,3.5117189291648887
"CC(C)n1nccc1NC(=O)[C@@]1(C)Oc2ccccc2NC1=O
",2.1923,0.8530441762350001,3.0528897188931925
"CCCCc1nnc(NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)s1
",2.5141,0.8140694502949999,3.042186037418944
"Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1cccnc1)N1N=CNC1=N2
",4.0249,0.684006443327,3.8303753724623912
"C[NH+](C)CCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1
",-1.3196,0.599548295475,4.133525559036881
"COc1ccc(C(=O)[C@H](C#N)c2ccc(C(F)(F)F)cn2)cc1
",3.5990800000000003,0.787288922798,2.7238340526844005
"COc1ccc2c(CNc3ccccc3C)cc(=O)oc2c1
",3.72212,0.724132998693,1.9188859945493932
"CCS(=O)(=O)CCN(C)C(=O)CC[C@@H]1CCCOC1
",1.0863,0.713427952475,3.0159345588225746
"O=C(Nc1ccnn1C1CCCC1)c1ccc(NC(=O)C2CC2)s1
",3.6605,0.8456767366339999,2.4794956802441988
"COc1cccc(C[NH+](C)CC(=O)Nc2ccccc2Br)c1
",2.1111,0.8279839671699999,3.285667122895197
"COc1ccc(N2CCCN(C(=O)[C@@H]3CCO[C@H]3C)CC2)cc1
",2.1589,0.859266618047,2.927493678110149
"Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)Cc2cccc(C)c2)CC3)cc1
",2.64644,0.6769310272429999,3.017930381948812
"Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)CCc1nc(C(C)C)no1
",3.85692,0.8614505943140001,3.2749917652899807
"Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c(C)c1
",1.64704,0.904715430352,2.988943840779317
"CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2C)cc1
",2.28652,0.7961231828800001,3.0688587760652477
"O=C(NCCNC(=O)c1ccc(Br)cc1F)c1ccccc1O
",2.4536,0.696376013679,1.896979917204604
"Cc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)nc1
",1.55572,0.918416514738,2.764538171120627
"COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CC[C@@H](C)C2
",4.0939,0.687850507679,2.738935665274079
"C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N(C)C
",4.0044,0.687723142845,2.9325595075293713
"[NH3+][C@@H](c1ccc(F)c(Br)c1)C1CCCCCC1
",3.8416,0.778597207575,3.2492581142983763
"O=C(N[C@@H]1CCSc2ccc(F)cc21)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.5771,0.8010287499490001,2.722849269428176
"C(=C/c1ccco1)\C[NH+]1CCC(Cc2noc(C3CC3)n2)CC1
",2.0908,0.890574155406,3.925895655326775
"C[C@H]1OCC[C@@H]1C(=O)c1c(F)cc(F)cc1F
",2.7116,0.7440616888339999,3.4210843057667777
"CCCN1CCN(C(=O)Cn2nc(C)cc2C)CC1
",1.05414,0.827256505384,2.052738638734967
"COc1cccc2cc(C(=O)N3CC(c4nc(C5CC5)no4)C3)oc12
",2.9414,0.7201331027519999,2.527321008657683
"O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCc2cc(F)ccc2C1
",3.9982,0.7359301960310001,2.2903804895887507
"CC1(NC(=O)[C@H]2CCCOC2)Cc2ccccc2C1
",2.0867,0.886584113875,3.0322974689893307
"CCOc1ccc(F)c(C(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)c1F
",2.4491,0.874022153346,3.196706020584108
"CN(Cc1ccc(Br)cc1)C(=O)CCl
",2.6463,0.774638327544,1.9211903022913293
"O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCc2ccc(Cl)cc2C1
",2.986,0.746400024608,2.5597825322778007
"COc1ccccc1[C@H]1CCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O
",4.7074,0.432053267085,3.2717377041300337
"O=S(=O)(Cc1ccc(Br)cc1)NCc1cccnc1
",2.4637,0.908362557794,1.966972020447594
"CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC
",2.3513,0.734454332594,3.660156428001065
"Cc1noc(C)c1N(C)C(=O)/C=C/c1nc2ccccc2s1
",3.57734,0.6764931382709999,2.7036516450279464
"CCCSCC(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",0.3114,0.6758212930509999,4.355048534330802
"CC[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2nc(C)no2)cc1
",3.79612,0.721362080931,2.4418543070960013
"O=C(NCC[C@@H](O)c1cccc2ccccc12)c1cc(Cl)cc(Cl)c1
",5.0001,0.632832376244,2.4537146537915597
"O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc(OC[C@@H]2CCCO2)c1
",3.544,0.613528426233,2.507944202794661
"O=C(CCc1nc(-c2cccs2)no1)Nc1ccnn1Cc1ccc(Br)cc1
",4.3767,0.425680291109,2.390825555919699
"C#CCN1CCN(CC(=O)NC(C)(C)CC)CC1
",0.542,0.738782548979,2.3944823019730763
"CS(=O)(=O)[C@H]1CCC[C@@H]([NH2+][C@@H]2CCCS(=O)(=O)C2)C1
",-0.5172,0.790495924473,4.906641771753766
"CNC(=O)NC(=O)CC[NH+]1CCC[C@H]1c1cccc(F)c1
",0.3912,0.768576847996,4.267876961386904
"O=C(Nc1ccc2c(c1)COC2)N(CCO)[C@@H]1CCCc2ccccc21
",3.6206,0.860700424552,2.9570679854842346
"C[C@H](Oc1cccc(Cl)c1)C(=O)NNC(=O)[C@H](C)Oc1ccccc1F
",2.8613,0.7497670314,2.743824303690886
"Cc1ccc(-c2nc(CC(=O)N3CC[NH+]4CCCC[C@@H]4C3)cs2)o1
",1.53362,0.925653534443,4.380879156678781
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1CN(C)CCO1
",0.4808,0.8117516725949999,3.0801653564318268
"Cc1nn(C)c(C)c1CCNC(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.04874,0.748401834409,2.9035861216548966
"CC(C)NC(=O)[C@@H](C)N1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1
",3.6316,0.8559280376039999,2.986014895543244
"O=C(N[C@@H](Cc1ccccc1)C1CC1)c1cn2cccnc2n1
",2.4804,0.78690558489,2.8377349219643744
"N/C(=N/OCc1ccc([N+](=O)[O-])cc1F)[C@@H]1CCOC1
",1.5592,0.385819319778,3.1965562289481597
"CC(C)(C)OC(=O)N1CC[C@@]2(C1)SCC[C@H]2CO
",2.1114,0.797881778228,4.343210092928136
"COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1OC
",3.3734,0.8637908976369999,1.9158972033406023
"COC(=O)c1cc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)cc(C(=O)OC)c1
",3.22372,0.8014860327359999,2.7820431866035342
"Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCCC3)c(C)c2)c1
",4.22956,0.851375767269,1.8807465774550831
"O=C1CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c2ccccc2N1
",0.9887,0.646543826842,2.45246486673807
"C[C@@H](NC(=O)C1CC1)c1ccc2c(c1)OCO2
",2.0025,0.872660365316,2.3320484989137604
"N#Cc1c(Cl)nsc1NC1CCN(c2cccc[nH+]2)CC1
",2.56318,0.941535771333,3.842472372008462
"C[NH+](Cc1ccoc1)[C@@H](CCO)c1ccccc1
",1.418,0.817036268053,4.136388642586004
"Cc1ccc2c(c1)=C[C@H](CN(C(=O)C(C)C)C(C)C)C(=O)[NH+]=2
",-0.47488,0.8487884111740001,4.206522125628934
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2cc(F)ccc2F)C1
",0.0851,0.7114097454620001,3.856573556029367
"C[NH+]1CC[C@H](NC(=O)Nc2nncs2)[C@@H]1c1ccc(Cl)cc1
",1.3413,0.799321918558,4.367736092432066
"Cc1oc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1S(=O)(=O)N(C)C
",1.62192,0.82922605002,3.333613981853608
"Cc1nc(C)c(CC(=O)Nc2ccnn2C(C)C)c(=O)[nH]1
",1.34534,0.897829211036,2.6864355232661783
"C[C@@H](CNC(=O)N(CCO)Cc1ccsc1)c1ccsc1
",3.1172,0.8113519888959999,3.0583174605822965
"O=C(c1ccc(O)cc1)C1CCN(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1
",2.5971,0.536283285385,3.3434034118985307
"CCc1nn(C)cc1NC(=O)N1CCC[NH+](Cc2ccccc2)C[C@H]1C
",1.6937,0.883018360038,4.227154761071343
"c1ccc(NCCN2CC[NH+]3CCC[C@@H]3C2)cc1
",0.4614,0.8213550341689999,4.229821778680678
"Cc1cccc(/C=N/c2ccccc2)c1
",3.74562,0.6283523381539999,1.7844072446780432
"N#Cc1cccc(/C=C/C(=O)Nc2nc(CC(N)=O)cs2)c1
",1.69448,0.8252408156219999,2.3688963100403555
"Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NC(=O)c2ccccc2N3)c1
",2.63974,0.830224907782,2.93189947810151
"Cc1ccc2c(c1)CCN2[C@@H]1CCOC1=O
",1.6730200000000002,0.6756169421960001,2.720272616501804
"O=C1NC[C@H]2CN(c3cccc(F)c3[N+](=O)[O-])CCN12
",0.9477,0.6553318456539999,3.0904402948822245
"CCc1ccc([C@H](C)NC(=O)c2ccc(N3CCOCC3)cc2)cc1
",3.5766,0.883750585714,2.2482004609421558
"Cc1nc(C(=O)N[C@H](C)c2ccc(Cl)s2)ccc1C#N
",3.4676,0.923504042357,2.872206838338768
"COc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1NS(=O)(=O)c1ccc(F)cc1
",3.04074,0.5540755876169999,2.233609492400479
"CCN(CC)C(=O)OCc1ccc(C)cc1C
",3.2818400000000003,0.787599539478,1.9654087223087835
"CCC[NH2+][C@H]1CCC[C@H](n2cccn2)C1
",1.3402,0.804618915325,4.637509051912262
"O[C@H](C[NH+](Cc1ccccc1)C1CC1)c1ccc(F)cc1
",2.1066,0.838367858101,3.747924588505548
"CC(=O)N[C@@H](C[NH2+]CCc1ccc(F)cc1C)C(=O)[O-]
",-1.50538,0.6318078322,3.996557327849258
"Cc1ccc(S(=O)(=O)N2CCC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)cc1
",0.7216199999999999,0.786520682968,3.7982503307211175
"COc1ccc2oc(C)c(C(=O)NNC(=O)[C@H]3CCCO3)c2c1
",1.68982,0.847402859149,2.785237873478991
"CO[C@@H](C)C(=O)Nc1nc(-c2ccccc2)c(-c2nccn2C)s1
",3.184,0.761800813646,2.821276372646933
"CCc1nnc(NC(=O)NCCc2c[nH]c3ccc(OC)cc23)s1
",2.9546,0.634320981105,2.289319760511757
"[NH3+]CC1CC(O[C@@H]2CCOC3(CCCC3)C2)C1
",1.5153,0.8203808503200001,4.496697527446933
"O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
",2.9603,0.53934946812,2.011326459982765
"CC(C)n1c(N)nnc1S[C@@H](C)[C@H](C)C(=O)NN
",0.5478,0.318248577515,3.805937490628305
"CN(C[C@H](O)c1ccc(F)c(F)c1)[C@@H](CCO)c1ccccc1
",3.0537,0.814136128573,2.9865480487395204
"Cc1ccc([C@H]2OCC[C@@H]2CCl)s1
",3.37292,0.675995122591,3.787370634922121
"COc1cccc(/C=C(/CCC(=O)[O-])C(=O)[O-])c1
",-0.6414,0.65109665732,3.1486370900421505
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccccc2F)cc1
",3.65992,0.842488598949,2.328216750686762
"C[C@@H](C1CC1)N(C)C(=O)NCC(=O)N1CCCCC1
",1.4388,0.846206186312,2.7252026061598524
"CCN(CC)C(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1
",2.7012,0.913704208791,2.3091266953927327
"COc1ccc(CN2C[C@H]3CN(Cc4ccccc4)CCN3C2=O)cc1
",2.8172,0.825550353283,2.534046123136056
"c1ccc(OCC2CC[NH+](Cc3ccoc3)CC2)cc1
",2.1535,0.905767884907,3.468857333852976
"CC(=O)c1ccc(NC(=O)c2c(C)sc3ncnc(N4CCCCCC4)c23)cc1
",4.83502,0.598313157108,2.3297633459883245
"C[NH+]1CCN(CCCNC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1
",0.5293,0.715769567948,3.4702883221109126
"Cc1cnc2c(c1)N(S(=O)(=O)c1cnn(C)c1)CCO2
",0.71122,0.829125856036,2.7606130481386906
"COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(OC)c1
",4.81642,0.588078538553,3.413102829727165
"C/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)[O-]
",0.179,0.777001033603,3.003960883096516
"CCC([NH3+])(CC)C(=O)NCC1(O)CCCC1
",0.2084,0.645629829926,3.5104776345612114
"CCN(Cc1ccccn1)[C@H]1CCC[C@@H]1[NH3+]
",1.0665,0.835615138879,3.763553155796293
"CCC(=O)Nc1ccc(S(=O)(=O)NCC2(c3cccs3)CCCCC2)c(C)c1
",4.58542,0.657690677291,2.5331541853637347
"CCOc1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc2occc12
",3.9496,0.8324050813249999,3.040196211116215
"Cc1csc([C@H](C)NC(=O)N2CCCCCC2)n1
",3.09812,0.883389529522,2.6241429313004154
"Cc1ocnc1CNC(=O)[C@@H](Cc1ccccc1)n1cnnn1
",1.06972,0.7405546728210001,3.183981764673905
"COc1ccc(N2CCN(c3cc(Cl)nc(N)n3)CC2)cc1
",2.0474,0.877386570967,2.03323104949445
"COc1ccc(C(=O)NNC(=O)c2cccc(F)c2)cc1
",1.9091,0.8528840758949999,1.5797693049171748
"C[C@@H](CS(=O)(=O)[N-]c1ccc(-n2cccn2)cc1)c1ccccc1
",4.011,0.6565267839850001,3.5121713264143932
"Cn1ncc2c1CCC[C@@H]2NC(=O)NCc1ccccc1C[NH+](C)C
",0.9414,0.76842788183,3.6116333970201624
"Cc1ccc(C(=O)N2CCN(Cc3cc(C#N)cs3)CC2)o1
",2.4792,0.87210087843,2.4133101703735704
"Cc1nc(CNc2cccc(S(=O)(=O)N3CCCCC3)c2)no1
",2.16472,0.902986948918,2.2317558568899187
"CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3C)C(=O)N=C2[O-])c(O)c1
",2.85582,0.783721918637,3.0141616522904564
"CCOc1cccc(NC(=O)C(=O)Nc2ccccc2)c1
",2.6625,0.8449241247660001,1.5761074665860146
"Cc1cc(C)c(CNc2ncnc3ccccc23)c(=O)[nH]1
",2.54704,0.771720485492,2.2444982358167853
"COc1ccc(C)cc1NC(=O)N1CCN(C(=O)c2ccccc2F)CC1
",3.13262,0.889696744543,1.881760172364336
"Cc1cccc(NC(=O)NCC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c1
",2.82016,0.782341878723,2.888840463438868
"Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnn(-c2ccccc2F)c1
",3.48032,0.568618538807,2.129958708704116
"CC[S@@](=O)c1ccccc1C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1
",4.3919,0.632363718035,2.95018915421487
"O=C(Cn1nnc2ccccc2c1=O)OCc1ncc(-c2ccc(F)cc2)o1
",2.329,0.490553745025,2.3037101087652267
"NC1=NC(=O)C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)S1
",1.9907,0.877993340153,2.9119410233353342
"CCNC(=O)CN(CC)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
",0.4873,0.583142884542,2.4412933176246057
"O=C(NCCNc1ncccc1C(F)(F)F)c1ccoc1
",2.5353,0.831195801969,2.3829307130006185
"CC(C)([C@@H](O)Cc1cc[nH+]c(N)c1)[NH+]1CCCCC1
",-0.1663,0.7305509154050001,5.390933727070872
"O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N1C(=O)/C(=C\c2ccccc2[S-])N=C1c1ccccc1
",1.6945,0.312997041424,3.5346514132910962
"CCC[C@H](C)C[C@]1(O)CSCCC1(C)C
",3.7069,0.77211505094,4.135386779184988
"O=C(NC1CCN(c2ccccc2)CC1)C1CCN(C(=O)C2CC2)CC1
",2.4202,0.902445811072,1.984510720232892
"Cc1ccc(/C=N\NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1
",3.35652,0.534287288387,2.934868500197407
"CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.6174,0.47800774331,5.3117048554928505
"CCOc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
",3.5536,0.447803387373,2.126971797155969
"CCC(CC)C(=O)N[C@H]1CC(C)(C)Cc2nc(N3C[C@@H](C)O[C@H](C)C3)ncc21
",3.6561,0.811576854604,3.801986913274608
"CC1CCC(Oc2cc(CNC(=O)NC3CCC(O)CC3)ccn2)CC1
",3.1418,0.742041263405,2.4915790279252
"CCCC(CO)(CO)CC(C)C
",1.8036,0.6489098332209999,2.8376100477601938
"CN(CC1CCC1)C(=O)Nc1cc(Cl)ccc1N(C)C
",3.6698,0.89493534737,2.1789414364170785
"Cc1cccc([C@H]2CCC[NH2+]2)c1
",1.39332,0.649230986219,4.0945830938656576
"CC[NH2+]Cc1cncc(-n2cnc(C)c2C)n1
",0.36244,0.846251794355,3.750949274148248
"COC1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
",2.0233,0.786387036366,2.6659410434907294
"O=C(Nc1nccs1)[C@@H]1CCCN1Cc1ccccc1[N+](=O)[O-]
",2.6544,0.669069642135,2.681147039697389
"COCCn1ccc2ccc(NC(=O)[C@H](C)c3ccc(OC)cc3)cc21
",4.0385,0.672894469971,2.5642662402166985
"COc1cc(C(=O)NCc2ccc(F)cc2)nc2ccccc12
",3.3125,0.789877146238,1.7766411715752302
"CC(C)(C)S(=O)(=O)CC(=O)NCc1ccc(-c2ccccc2C#N)cc1
",3.05478,0.866041958322,2.256725480796272
"CC(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",4.0442,0.6736538576540001,3.241299661445053
"Nc1[nH]ncc1[C@@H](O)[C@@H]1CCO[C@]2(CCOC2)C1
",0.611,0.731120107254,4.742226413897919
"CON(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1
",2.42922,0.8521339900239999,1.9588079048419669
"Cc1c(C(=O)NNC(=O)NCC(F)(F)F)cccc1[N+](=O)[O-]
",1.40952,0.582917833305,2.302680121112486
"CC[NH+](Cc1cc(Cl)c(OC)c(OC)c1)Cc1ccccn1
",2.3572,0.8509015852449999,3.601419728354255
"Cn1cc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)c2ccccc21
",0.8320000000000001,0.911784538536,3.3506141445011943
"CC(=O)c1ccc(NC(=O)CCn2cnc3sc(C)cc3c2=O)cc1
",2.99782,0.706167418733,2.175008159253565
"C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1c(F)cccc1F
",2.8236,0.840980730284,2.4528757567699486
"COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2ccccc2)cc1NC(C)=O
",5.259,0.481970049728,2.156808648122805
"COC(=O)[C@@H](Sc1nnc(-c2ccccc2F)n1C)c1ccccc1
",3.6276,0.502177688102,2.5688366472910165
"O=C(NCCn1cccc1)NCc1coc(-c2ccccc2)n1
",2.6425,0.732423691284,2.3402463340598083
"O=c1oc(-c2ccccc2)cc2ccccc12
",3.46,0.617243112209,1.6972191972251718
"CN(CC(=O)N1CCC[C@@H]1c1ccncc1)S(C)(=O)=O
",0.6365,0.832298915961,2.756473132045061
"Cc1cc(C(=O)N2CCN(Cc3ccsc3)CC2)no1
",2.00252,0.872111499836,2.212637015550589
"Cn1ccnc1[C@H](NC(=O)CN1CCSC1=O)c1cccc(F)c1
",1.9336,0.901806431806,2.9470910785292865
"CC[C@H](CO)NC(=O)C[C@@H](C)COC
",0.5461,0.6472611718110001,3.0719071047010664
"CC[C@H](C)CN1CCN(S(=O)(=O)Cc2ccon2)CC1
",1.1681,0.7986756177850001,3.062483426750356
"Cc1cc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)ncc1Br
",3.30322,0.836992481832,4.268670001967359
"C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2O)[C@H](C)CN1Cc1cc(Cl)c2cccnc2c1O
",5.5958,0.373300711629,3.5802499451117815
"CNC(=O)C[C@H](C)N(C)Cc1cnc(-c2cccc(C)c2)nc1
",2.40842,0.8898758786419999,2.7988474112008848
"C[C@H](COc1ccc(F)cc1F)NC(=O)[C@@H]1CCC[NH+](C)C1
",0.773,0.857291369598,4.119395829416393
"Cc1cc(C)cc(N2C[C@H](C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)CC2=O)c1
",3.10524,0.648260488663,3.2428022775530447
"C[C@@H]([NH2+]Cc1cccc(OCc2ccccn2)c1)c1ccc(F)cc1
",3.6243,0.696572320396,3.1527524103625977
"CN(Cc1ccc(-n2cncn2)cc1)C[C@@H]1CCC[NH+](C)C1
",0.6238,0.896084538326,4.016775142567829
"CS[C@H](CO)[C@@H](C)NC(=O)NCc1cc(=O)[nH]c2ccccc12
",1.4397,0.6489595293899999,3.361951894893366
"CN(C)C(=S)Sc1c([O-])[nH]c2ccccc2c1=O
",1.5403,0.639543119433,3.1884348922399517
"CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1
",4.0416,0.513178856183,3.1775118895968286
"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(C)c(C)cc2C)C1
",2.07696,0.930518650365,3.9816487585460334
"C[C@H]1CN(C(=O)[C@@H](C)[NH+]2CCCCCC2)C[C@@H]1C
",0.9482,0.7898865747,4.838284644753709
"CCCn1nccc1/C=C/CC[NH2+]C
",0.8896,0.680767484768,3.958923662615215
"Cc1ccc(CNC(=O)CSc2ccc(F)cc2)n1C
",2.88112,0.8530904875570001,2.1534270591277025
"CC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2ccc3c(c2)OCCO3)s1
",4.0717,0.695145789325,2.576867719930433
"C#CCNC(=O)CN1C(=O)N[C@@](C)(CCC)C1=O
",-0.1536,0.543267167911,3.074992535372811
"Brc1cc(Br)nc([C@@H]2CCOC2)c1
",3.1105,0.734317684486,3.477505814691177
"CCCC[n+]1c(N)n(C[C@H](O)c2ccc(OC)cc2)c2ccccc21
",3.0533,0.642357388787,2.9025835595337033
"CCCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)CC1
",3.0496,0.823036492191,1.9693270013390618
"C[NH+](C)C(C)(C)CNC(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",-0.3713,0.5600823298200001,4.706388917389285
"CC(C)[C@H]([NH3+])C(=O)N(C1CC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",1.6434,0.8521473724199999,3.726365530305156
"CCOc1ccc(F)c(C(=O)NCC[NH+]2CCCC[C@H]2C)c1F
",1.5506,0.840182039338,4.142446606431827
"C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(OC2CCCC2)c1
",4.3356,0.6848680079809999,2.979969541418693
"O=C(Nc1nnc(-c2cccc(F)c2)o1)[C@@H]1CCCCN1S(=O)(=O)c1cccs1
",3.1191,0.650257785105,2.872125360373857
"COc1cc(NC(=O)[C@@H]2CCCN(C(=O)C3=CC4=CC=N[C@H]4C=C3)C2)cc(OC)c1
",2.7565,0.809537618077,3.6825374516165783
"O=C(O[C@H](c1ccccc1)c1nccs1)c1cccc2c1OCO2
",3.8182,0.6556146201959999,2.8769807286471867
"COCc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1
",-0.0006,0.8078778256810001,2.1290496599162854
"O=C(/C=C/C1CC1)OCc1coc(-c2ccccc2)n1
",3.3510000000000004,0.605178710059,2.3576492171421
"CCCC(C#N)(CCC)NS(=O)(=O)c1ccc(F)cc1C
",3.275,0.825629160002,2.729629059992609
"CCc1cccc(C)c1NC(=O)COC(=O)c1ccnc(Cl)c1
",3.40132,0.659320666456,2.0270904941276804
"CCNC(=O)NNC(=O)CSc1nccn1-c1ccc(C(C)C)cc1
",2.4381,0.544503590761,2.3157167306821367
"O=[N+]([O-])c1ccc(N[C@@H]2CC[NH+](C[C@@H]3CCCCO3)C2)nc1
",0.628,0.6270679095139999,4.513302095179321
"c1ccc(COc2ccnc3[nH]ccc23)cc1
",3.1419,0.731688267008,1.9144711067274347
"Cc1ncc([C@@H](C)[NH2+]CCC2CC2)c(C)n1
",1.51794,0.8249642646750001,4.075676721092863
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1
",1.42562,0.68086464001,3.1946804380672287
"CCN1C(=O)S[C@H]([C@H](O)c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
",2.3655,0.672009633489,3.5103392588352182
"COc1ccccc1COC1CCN(C(=O)Cc2cc(C)ccc2C)CC1
",4.06234,0.7443628982699999,2.100403883915943
"COc1ccc(CNC(=O)CSCc2nsnc2C)cc1
",2.40472,0.847709935152,2.321669774278323
"O=C(/C=C/c1cc(F)c(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
",3.9082,0.273419739481,2.1629172033406032
"COc1cccc(COc2cc(C(C)C)nc(C(C)C)n2)c1
",4.311,0.7640375596500001,2.2503157909824694
"Cc1cc(C)c(NC(=O)[C@H](C)S[C@H](C)[C@@H](C)O)c(Cl)c1
",3.78634,0.842829073597,3.4178163159283805
"CC[C@H](C)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1
",1.1617,0.8208662389929999,4.559988629546613
"COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccc(Cl)cc1
",1.3549,0.8286207179530001,3.9005456712056006
"Cc1n[nH]cc1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N2CCN(C)CC2)cn1
",1.47802,0.877631476262,3.2305808078897136
"COc1ccc(C[NH+]2CC[C@H]([N+]3=CCCC3)C2)c(OC(F)F)c1
",1.3309,0.807272550284,4.9071664053828785
"CC[C@H](Nc1nccc(Oc2ccc(F)cc2)n1)c1ccncc1
",4.3662,0.698744225614,2.7127976331511348
"COc1cc(NC(=O)c2cc(F)cc3cccnc23)c(OC)cc1Cl
",4.2968,0.722294058759,2.1039655218909274
"C[C@H](Sc1ccc2nnnn2n1)c1cccs1
",2.4341,0.679134116064,3.4112733450676074
"O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCC[NH+]1CCCC1
",0.96449,0.775932953918,3.5415746311640657
"C[NH2+]Cc1ccc(-n2nnc3ccccc32)cc1
",1.1137,0.753762855022,2.7987057017538888
"O=C(NCCC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc(Br)cc1
",2.8216,0.487768263023,2.0507111368105875
"O=C(c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1)N1CCCCCC1
",4.7167,0.574060317584,2.194400203934398
"[NH3+]Cc1ccc(NC(=O)OCCOc2ccccc2)cc1
",2.056,0.802087024896,2.2358849823489417
"C[C@@H](NC(=O)NC[C@H](O)C1CCOCC1)c1ccccc1C(F)(F)F
",2.8531,0.750684917224,3.169552237694837
"CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1
",4.5986,0.33820366634800003,3.1714715759297882
"C[C@@H](O)CCN(C)C[C@@H]1CCC[NH+]1C
",-0.6338,0.645900389626,5.193578630364863
"Cc1ccc(-n2nc(C)cc2NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)nn1
",3.67474,0.742411716663,3.1608792932958765
"COCc1nc(C)cc(Oc2ccc(OCc3nc(C)no3)cc2)n1
",2.99414,0.640195649883,2.44057431309972
"CC1=C(CN2C(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C2=O)[C@H](C)ON1
",-1.9411,0.591107829545,4.87563862895208
"C[C@H](O)[C@@H](NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)[O-]
",-1.0274,0.7457309522490001,3.217034588505548
"COc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2C)cc1N1CCCCC1=O
",4.83482,0.6192843181059999,2.132245968079493
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1
",2.5796,0.554257603591,2.1903111366188193
"COCCC[C@@H]1CCCN(C(=O)c2ccc(CN3CC[NH+](C)CC3)o2)C1
",0.8887,0.741492466356,3.7602697911522505
"CCOc1ncccc1NC(=O)N1CCC[C@H]1C(C)C
",3.1326,0.907285751859,2.729812272904203
"COc1cccc(-c2nc(C[NH+]3CCNC(=O)[C@H]3Cc3ccccc3)c(C)o2)c1OC
",1.79322,0.611481454936,3.9812223294113
"COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)c1
",4.0191,0.727733186849,2.2845439510021226
"CN(C[C@H]1CCC[NH+]1C)C[C@]1(C=O)CCOC1
",-0.7991,0.669642604441,5.34612080060235
"Cc1ccc(NC(=O)CN2c3ccccc3C[C@@H]2C)c(Cl)c1
",4.038119999999998,0.8935432514980001,2.3959132767413522
"Cc1nnnn1/C(=C\c1ccc(F)cc1)C(=O)Nc1ccn(C)n1
",1.49092,0.7404101179829999,2.7236927587411497
"CC[S@](=O)[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])nc1
",2.4815,0.665747611748,3.840814794373012
"CN(Cc1cnccn1)c1ccc([N+](=O)[O-])cc1
",2.0212,0.610344404947,2.2081004938652193
"O=C(Nc1ccccc1O)C1CC[NH+](CC2CCCCC2)CC1
",2.2059,0.7479827450959999,3.239610037038128
"Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Cl)ccc1OC(F)F
",4.0270199999999985,0.846930529705,3.5328987433607555
"CCC[NH2+]CC(=O)N1[C@H]2CCCC[C@H]2CC[C@@H]1C(=O)[O-]
",-0.7405,0.705029009033,4.73271232184554
"Cc1cc(C)cc(C[S@](=O)CC(=O)N2CCCc3ccccc32)c1
",3.53154,0.8330996541050001,2.8655005807917298
"NC(=O)[C@@H]1CCCN1C(=O)COc1ccc(Cl)cc1
",1.1951,0.912688037785,2.2697467894801613
"CCC[C@@H](C#N)NC(=O)CCn1cc[nH+]c1C(C)C
",1.62418,0.818638447978,4.211653789591805
"COc1cccc(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)c1
",3.3343,0.794697166326,2.482022015490825
"CC(C)NC(=O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",1.5088,0.866126563835,1.9273372285612835
"CC(=O)[C@H](C)CSc1nnnn1C1CC1
",1.3252,0.716554712403,3.1357127375656777
"CC1(C)C[C@H](C[NH+]2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)CCO1
",2.0743,0.865567721382,4.650124797612492
"c1csc(-c2noc(CSc3nnc(NC4CC4)s3)n2)c1
",3.5162,0.673780052157,2.538817813980556
"CCC(=O)N1CCCC[C@@H]1C(=O)NCCC1CC1
",1.6938,0.815730622325,2.5047314199881967
"CC[C@@](C)([NH3+])C(=O)N=c1[nH]c2ccccc2[nH]1
",0.3339,0.7010891092820001,3.975691420354023
"CC#CCN(CC(=O)OCC)C1CCCC1
",1.8174,0.529354314752,2.636536167656025
"COc1ccc(C)cc1NC(=O)[C@@H]1COc2ccc(F)cc2C1
",3.33252,0.92768154731,2.4505997669701163
"COc1cccc2cc([C@H](C)Nc3ncnc4sccc34)oc12
",4.6192,0.566836919549,2.9146162078426747
"Cc1noc(CN2CCOc3ccccc32)n1
",1.77702,0.793817338107,2.258160120302096
"Cc1ccccc1[C@H](C#N)NC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
",4.6171,0.647462586924,2.7752979638263118
"O=C(NCCc1csc2nc(-c3ccccc3F)nn12)C(=O)Nc1ccccc1[N+](=O)[O-]
",2.8025,0.259972561505,2.5792479638667736
"Oc1ccc(-c2ccccc2)cc1C[NH+]1CCN(Cc2ccon2)CC1
",1.9479,0.742684719011,3.375157561391733
"C[C@H]1CCC[C@H](C)C1[NH2+]Cc1ncccc1F
",2.1088,0.860329701357,4.195232549913935
"O=C(Nc1ccc(COc2ccccc2)cc1)C(=O)N[C@H]1CCC[C@H]1CO
",2.4813,0.683197669665,2.7456926695563717
"Cc1cnn(-c2ccc(C(=O)N[C@@H](CC(N)=O)C3CCCCC3)cc2)c1
",2.73482,0.831353599728,2.8044240364744955
"Cn1nc(Br)cc1N
",0.7648,0.6442805274669999,3.1682358028423923
"O=C(Nc1ccccc1N1CCOCC1)c1c[nH]c2ccccc2c1=O
",2.617,0.7599307123479999,2.0203632951316752
"C[C@H](CO)[C@H](C)NC(=O)N[C@H](C)c1ccc(Cl)s1
",2.7786,0.77616531081,3.456019644753708
"Cc1c(C)n(-c2cccnc2)c2ncn3nc(-c4ccccc4Br)nc3c12
",4.50954,0.404126067729,2.6367011097670154
"C[C@]12Cc3conc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O
",4.383,0.735391050504,4.6472313832639305
"CCN(Cc1ccc(Cl)c(C(F)(F)F)c1)C[C@@H](C)C#N
",4.3403800000000015,0.774989003002,2.8336476036112312
"Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cccc([N+](=O)[O-])c1
",4.10032,0.321507434499,2.8334209491112112
"Cn1cc(S(=O)(=O)NCCN2CC[NH+](CC3CCCCC3)CC2)cn1
",-0.5208,0.704607175731,3.5614243130997187
"COc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(Cl)c(Cl)c1)C2
",5.0063,0.733992371057,3.094541745452693
"C[C@@H](Oc1ccc(Cl)cc1Cl)/C([O-])=N/S(C)(=O)=O
",1.4791,0.629153241218,3.265737482181322
"CCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
",2.9066,0.734552457409,4.181220132075252
"O=C(NCC1CCC(C(=O)N2CCOCC2)CC1)c1ccnc2[nH]ccc12
",1.9579,0.866017329135,2.461580294846783
"Cc1cc([C@@H](C#N)Nc2ccc(F)cc2)ccc1Br
",4.5734,0.8594901831799999,2.593900925909768
"CC(C)(C)c1cc(C(=O)NNC(=O)COc2ccccc2)ccn1
",2.2191,0.846195379771,2.030623619145013
"Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCC(C(=O)[O-])CC1
",1.79872,0.846683589799,2.4765171768199874
"O=C(Nc1ccccc1)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1
",4.2495,0.773880194592,1.8798508369628948
"CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
",3.3868,0.600818291231,1.6915808138934327
"COc1cccc([C@H](CNC(=O)N2C[C@H]3CC=CC[C@@H]3C2)[NH+](C)C)c1
",1.4884,0.802981836479,4.2476346261193685
"CC(=O)c1c(C)[nH]c(C(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)c1C
",2.97894,0.518197953031,2.6352318874085245
"CN(CC(C)(C)S(C)(=O)=O)[C@H](C(N)=O)c1cccc(F)c1
",1.1071,0.863374014358,3.151444127248965
"Nc1cc(C(=O)OCCF)ccc1Cl
",2.0485,0.625724499514,2.115054674760964
"Clc1cccc(Cl)c1Cc1noc(CC2CC[NH2+]CC2)n1
",2.4831,0.937744603275,3.468213103408209
"CCN(CC)S(=O)(=O)c1ccc(F)c(Cl)c1
",2.5096,0.8377910183920001,1.8823166072164632
"CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
",2.8566,0.636963338781,4.755207005912999
"Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(F)cc3)nc2n1
",1.6441400000000002,0.593382929854,2.3748069919087453
"COC(=O)c1ccc(N2C(=O)/C(=C/c3ccncc3)SC2=S)cc1
",3.274,0.469865400834,2.190831672768299
"C[C@@H]1CCC[NH+](CCNC(=O)[C@]2(C)CC2(Cl)Cl)C1
",1.0013,0.755845135423,5.139160990907555
"CN(C)C(=O)CN(C)C(=O)c1cc2ccccc2[nH]1
",1.3281,0.913716077467,2.144136517489015
"COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c3n2)cc1
",4.9583,0.373371512203,2.476226062789326
"CC[C@H](CC[NH3+])N1CCN(C(=O)C[C@@H]2CCCCO2)CC1
",0.5004,0.792338671636,3.635103819274778
"C[C@H](C(=O)N(CC[NH+](C)C)Cc1cccs1)c1ccsc1
",2.0864,0.8325040323199999,3.9615910199043323
"COc1ncnc2c1nc([S-])n2CCc1ccccc1
",1.9834,0.6897479684829999,2.8058539916779104
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc(OC)c(C)c1
",2.14682,0.8777553155589999,4.36025628117571
"O=C(c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1)N1CCCCC1
",4.7665,0.551965499764,2.3629354396664084
"CC[C@H]([NH2+][C@@H]1CCc2ccccc2C1)[C@H]1CCCO1
",2.0649,0.884784371592,4.257082557890707
"Cc1cc2c(c(=O)n1Cc1ccco1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
",4.323,0.642742942278,3.1130397873123794
"CCC(=O)Nc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1
",2.8921,0.867156272745,1.944281743063176
"Cc1cccc2[nH+]c(CNC(=O)N[C@@H]3C[C@H]3c3cccc(Cl)c3)cn12
",3.07052,0.733175407784,4.0692498965577135
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)NCCC(=O)N(C)C
",2.3688,0.758171050652,3.0959418759549404
"C[C@@H](NCc1nncn1C1CC1)c1occc1Br
",2.8193,0.916198376532,3.4210080896714548
"CN(C)[C@H](C[NH2+]Cc1cccn1C)c1ccco1
",0.9844,0.8392724671590001,3.9683519810741696
"CCOC(=O)C1=NO[C@@H](c2cc3c(c(OC)c2Br)OCO3)[C@@H]1C
",2.8129,0.736433347842,3.8343285775856746
"C[C@@H]1CCC[C@H](NC(=O)CNC(=O)c2ccco2)[C@@H]1C
",1.9503,0.888926655841,3.0485205636037813
"CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12
",1.0653,0.302877771235,3.65870069514032
"Cn1nccc1CSCc1coc(-c2ccccc2)n1
",3.5085,0.702952133153,2.5086902412845284
"C[C@@H]1CCC[NH+](CCNC(=O)NCc2ccnc(OC(C)(C)C)c2)C1
",1.3729,0.734454212588,4.300172973480788
"CC(=O)N[C@@H]1CCCN(C(=O)CSc2ccc(C)cn2)C1
",1.60922,0.866046816034,2.687080720034709
"CCC[C@@H]1NC(=O)CN([C@@H]2CCCCC2(C)C)C1=O
",2.0823,0.853599753608,3.5073171305328064
"O=C1CC2(CCN(C(=O)CNC3=CC(=O)N(c4ccccc4)C3=O)CC2)Oc2ccccc21
",2.0599,0.727424809048,3.239340067734481
"Cc1cccc(CC(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)c1
",4.11514,0.5024616187150001,2.4054801207798
"CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C)(C)C2)ccc1Cl
",2.4624,0.845434401528,2.2586421900780027
"CC[C@@H](CS(=O)(=O)c1ccc(C)c(C)c1)NC(=O)NCc1cccnc1
",2.75014,0.7746215178,2.7584402526907112
"CCCCc1nnc(S[C@@H](C)c2cccc(OC)c2)n1N
",3.1964,0.619021988913,2.727722701781776
"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1cc(C)n[nH]1
",2.7589200000000003,0.890164003,3.5340700863729864
"CC[NH2+]Cc1ccc(O[C@H](C)[C@@H](C)O)c(C(F)(F)F)c1
",1.9368,0.846290746407,4.098330130663656
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@](CO)(Cc2cccc(Cl)c2)C1
",3.1171,0.7672245225040001,2.9358009859530974
"C[NH2+]C[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O
",-0.662,0.655981585633,3.5055665114852963
"C[C@H]1OCC[C@@H]1C(=O)N1CCC[NH+](CC(=O)N(C)C)CC1
",-1.3832,0.73858803503,4.857372573941975
"CC(C)Cn1ccnc(N2CCC[C@@H](c3nc(C(F)(F)F)cs3)C2)c1=O
",3.7586,0.779430560908,3.244919098844557
"CC(=O)N1CCC[C@H]1c1cccc(NCC2CCOCC2)n1
",2.6035,0.926124895574,2.9744120050291936
"CCc1ccc(C[NH+]2CCCN(C(=O)c3cccc(Cl)c3)CC2)o1
",2.4264,0.921984956082,3.738820824742153
"COC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)o1
",1.9601,0.6698143440300001,2.038370347941948
"C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@H](c2ccccc2)CO1
",0.3109,0.7936893431059999,3.347020672115141
"CCOc1cccc(C(=O)N(C)[C@H](C)c2ccccc2F)c1
",4.0576,0.8027855459630001,2.317125293175472
"O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc(Cl)cc1Cl
",1.855,0.803286283779,3.16670745222714
"N#Cc1ccc(NC(=O)C2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1
",2.04188,0.700570933028,3.1177733378108186
"COCC[C@H](C)[NH2+][C@H]1CCN(C)[C@@H]1c1ccc(F)cc1
",1.5593,0.8650376206229999,4.1546502339334515
"O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1
",0.0719,0.464463420736,4.429784071176844
"CC[NH+]1CCC(CNc2nc3ccc(C)cn3n2)CC1
",0.76442,0.879787947264,3.862917121651385
"Cc1ncc(C[NH2+]CCNC(=O)C(C)C)n1-c1ccccc1
",1.01632,0.7604436539049999,3.207910702099908
"CCc1ccc([C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O)cc1
",3.0162,0.715437503828,3.0347615031615742
"Cc1cc(C)c(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c(C)c1
",4.4360800000000005,0.679430577984,2.219800951256069
"CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)/C=C/c2ccccc2)s1
",3.4052,0.462994401923,2.3521773523549707
"CC[C@H](Cn1cc[nH+]c1)NC(=O)c1cc(C)nc2cc(F)ccc12
",2.50652,0.7815627136,3.7256704902939908
"O=C(c1ccccc1)[C@H](C(=O)N1CCN(c2ccccc2)CC1)n1cc(Cl)ccc1=O
",3.2745,0.447911162862,2.6938532740896037
"O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1
",2.0292,0.8180679613770001,3.5568533204283486
"COc1ccc(-n2c(C)nnc2SCC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1
",0.8582200000000001,0.6969748437450001,3.732189601976178
"CC(C)(C)c1noc(CCCC(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)n1
",1.0157,0.854258985962,4.640048900579868
"CC[C@H](NC(=O)NCCc1ccc(F)cc1C)c1noc(C)n1
",2.81854,0.851775786593,2.968198853508577
"O=C([C@H]1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCC1
",1.4022,0.676375393197,3.939160561361057
"COC(=O)[C@@H](NC(=O)c1oc(C)nc1C)c1ccc(Cl)c(F)c1
",2.72804,0.861089055863,2.9753185262753266
"COc1ccc([C@H](O)[C@H](C)NC(=O)CC2CCCCC2)cc1
",3.2037,0.835514770164,2.734908618064108
"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
",4.1176,0.477332653034,2.476849267259766
"COc1cccc([C@H](C[NH2+][C@@H](C)C2(C)CC2)N(C)C)c1
",2.0499,0.830079388196,3.910499071157125
"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@]23C=C[C@H]1O3
",0.0628,0.609074612569,5.705544107785784
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccccc1F
",3.7456,0.6915522230760001,1.9251318006455358
"COc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
",1.0022,0.910699774024,2.6274354463965377
"CC[NH+]1CC[C@@H](C(=O)NCC2CCN(c3cnn(C)c(=O)c3)CC2)C1
",-0.9624,0.754638679613,4.2151907416281365
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(C)(C)CCCc2ccccc2)C1
",2.2173,0.796360354012,3.8538170391241358
"CCOC(=O)CCCn1c(=S)[nH]c2c(C)nn(C)c21
",2.08411,0.676237688021,2.8209658074298414
"COc1ccc(OCC(=O)Nc2nnc(-c3cccc(Br)c3)o2)cc1
",3.5252,0.6610683174090001,2.0112916207920257
"Cn1cccc1C[NH+]1CCC(OCCCO)CC1
",-0.0286,0.7195118728159999,3.95303879877298
"CCOc1cc(/C=C2/SC(=S)N=C2[O-])ccc1O
",1.9223,0.862018828389,3.0731991182996072
"Cc1cccc(C)c1OC1CCN(C(=O)c2ccc(=O)n(C)n2)CC1
",2.08074,0.8610041947149999,2.3167571702425764
"C[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1
",3.9701,0.872311366804,2.028646063790756
"COc1ccc(C[C@H](C)C=O)cc1
",2.0727,0.662506317768,2.295696667082032
"O=[N+]([O-])c1ccc(OC/C=C/c2ccccc2Cl)cc1
",4.3404,0.582096749519,1.9732890747436649
"Cc1cc(NC(=O)c2cc(C)c(Br)s2)ncc1N
",3.3569400000000003,0.872387750705,2.5788141701049447
"CS(=O)(=O)N1CCN(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1
",3.0394,0.634099916469,2.7974637189363096
"N#C[C@H]1C(SCC(=O)Nc2ccccc2)=NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-]
",3.51888,0.5821627802139999,3.283223244191227
"CC(C)N(Cc1ccccc1)C(=O)[C@H](C)S(=O)(=O)c1ccccn1
",2.681,0.803069776391,2.786247763021265
"COc1ccc(O)c(C[NH2+][C@H]2CC(C)(C)Oc3cc(F)ccc32)c1
",2.9057,0.897493796199,3.7027721550471497
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[NH+](C)C1CC1
",1.6675,0.775302547604,4.6936227956820815
"O=C(Nc1cc(N2CCCC2)ncn1)NC1CCCCC1
",2.531,0.895331826277,2.161525754427208
"COc1ccc(CNC(=O)N[C@@H](C)c2ccc(OC(F)F)cc2)cc1F
",3.9961,0.749425585067,2.4656287142291724
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",1.2664,0.7910581014939999,4.6030804549384365
"Oc1ccc(-c2nc(C3CC3)no2)cc1
",2.3196,0.812495680546,2.050849397873684
"CC(C)[C@@H]([NH3+])C(=O)N[C@@H]1CCC[C@@H](C)C1
",0.9478,0.7307959191910001,3.906092722181096
"Cc1nnsc1C(=O)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1
",3.39552,0.75055512306,3.0099227142291736
"CC[NH2+][C@H](C)c1ncc(-c2c(F)cc(Br)cc2F)o1
",3.0266,0.924994785796,3.976349055863994
"COc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(F)cc2Cl)C(C)C)cc1
",3.8808,0.775147953268,2.2252328854101044
"Cc1cc([N+](=O)[O-])cnc1N(C)CC[C@H]1CCCC[NH+]1C
",1.19172,0.6621974595260001,4.531676498319872
"CCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
",4.5236,0.664628241007,2.079848987455291
"COC(=O)[C@@H]1CCCN(CN2C(=O)[C@H]3CCC[C@H]32)C1
",0.8398,0.569766535284,3.45272688023503
"Cc1cc2c(c3c1C(=O)/C(=C/C=C/c1ccccc1)O3)CN(C1CC1)CO2
",4.48172,0.724630550997,2.9961632399445293
"CCCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)n1
",4.115,0.427109531986,3.0991338044063967
"Cn1cc(Nc2ccc(Cl)cc2N)cn1
",2.3993,0.7678665181000001,2.1799561957269944
"C=C(C)[C@H]([NH2+]CC)c1ccccn1
",1.2821,0.697702914802,4.140635128620493
"Cc1cc([C@H](C)[NH2+][C@@H]2CCC[C@H](S(C)(=O)=O)C2)c(C)o1
",1.87664,0.928965839867,4.607029629537847
"Cc1cc(N2CCSCC2)ccc1NC(=O)C(=O)N[C@H]1C[C@@H]1C
",2.01132,0.83507345186,3.1038444429702903
"COc1ccc(NC(=O)[C@@H]2CC(=O)N(N3CCN(C)CC3)/C(=N/c3ccccc3)S2)cc1
",2.8179,0.7453462576540001,3.136625850104592
"CN(CCc1ccccc1)C(=O)c1occc1Br
",3.3568,0.851294404673,2.1821375979376167
"COc1ccc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)cc1OC(F)F
",2.99352,0.6861714712279999,3.2353273788420704
"CCCc1cc(C(=O)Nc2cccc(CN(C)C(C)=O)c2)[nH]n1
",2.5928,0.857737520439,2.3614145325892166
"O=C(NC[C@@H]1CCCO1)N[C@H](c1ccccc1)c1ccc(F)cc1
",3.3933,0.866323836364,2.661236299535924
"C1=NN(Cc2ccccc2)[C@@H]2N[C@@H](c3ccoc3)N=C12
",2.1501,0.928989483048,4.1077921480801995
"CCNC(=O)[C@@H]1CCN(c2ccc(CC)cc2)C1=O
",1.7380000000000002,0.8446622799950001,2.515286121845909
"Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1
",3.7901,0.648472241231,1.882557005407412
"CCNC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1
",3.69904,0.607179326294,3.189733326603424
"COC(=O)C[C@@H](c1ccccc1)c1cn(C)c2ccccc12
",3.8733,0.661652331041,2.4434769775566654
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)NCCNC(=O)c1cccnc1
",2.5381,0.793200110952,2.99853800883248
"COC(=O)c1ccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3c(C)ccc(Cl)c3s2)cc1
",2.60662,0.5542832614159999,3.3513003729961053
"Cc1ccc2nc(CNc3ccc(Cl)cc3Cl)cc(=O)n2c1
",3.92182,0.7632083912309999,2.204455367112315
"C[C@H](C1CC1)N(C(=O)NCc1csc(C2CC2)n1)C1CC1
",3.4930000000000003,0.85460446282,3.1634832961260635
"O=S1(=O)C=C[C@@H](S(=O)(=O)[O-])C1
",-1.1577,0.520940566929,4.461001758864938
"O=C(NCc1nnn[n-]1)c1ccc2nc(C3CCCCC3)oc2c1
",1.9477,0.784996464084,3.282729012007352
"CCn1c(N)c(C(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)c(=O)[nH]c1=O
",-1.1178,0.645662217709,4.5139016785847765
"CC(C)CCN1C(=O)N=C2C(c3ccccn3)=NS[C@H]2C1=O
",2.3504,0.799918216958,3.764648016195446
"Cc1occc1-c1nnc(SCc2cccc(NC(=O)OC(C)(C)C)c2)n1C
",5.0228199999999985,0.580448967471,2.38417559199994
"C[C@H](c1nccs1)[C@H]1CC[NH+]2CCC[C@H]12
",1.3138,0.8090274165829999,5.642272355576866
"CCO[C@H](C)C(=O)Nc1nc(-c2ccc(C)s2)ns1
",2.93852,0.912949405552,3.044394684980886
"O=C(NCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2
",2.754,0.755208458877,3.022545232761815
"C[NH+](C)CCS[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1[NH3+]
",0.6894,0.779257076248,5.556931185217736
"C[C@H]1CCC[C@H](NC(=S)NCc2ccc3c(c2)OCO3)[C@@H]1C
",3.2041,0.824739171354,3.17306356495954
"CCOc1ccc(C(=O)CSc2nc([O-])c3ccccc3n2)cc1
",3.0771,0.385499399447,2.4058060481371744
"C[C@@]1(CNS(=O)(=O)c2c(N)cccc2Cl)CCCO1
",1.7696,0.836789930316,3.1632017185858885
"Cc1cc(N[C@@H](C)[C@@H](O)c2ccc(Cl)cc2)ncc1[N+](=O)[O-]
",3.4856199999999995,0.635420846157,3.1248920175678263
"COC(=O)c1cccc(CBr)c1Br
",3.1306,0.611423889902,2.2506881016571794
"C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)C[C@H](O)c1cccc(F)c1
",1.2832,0.916895911347,3.8162851704726712
"COC[C@H](Nc1cnn(C)c(=O)c1Cl)c1ccc(F)c(F)c1
",2.5115,0.914270336827,3.0067456588753463
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2ccc(C)c(C(F)(F)F)c2)C1
",1.47792,0.7947629230769999,3.8169653076357655
"O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21)Nc1nccs1
",2.8534,0.498824742628,3.145114695737288
"O=C(NCc1nnc2n1CCC2)N[C@H](CO)c1ccc(Cl)c(F)c1
",1.5496,0.76714102718,2.969515739162772
"CCc1nn(C)cc1NC(=O)Nc1ccc(N2CCCC[C@H]2C)cc1C
",4.31372,0.823143067851,2.9445513169688984
"COc1ccccc1CNC(=O)NC[C@@H](C)c1ccsc1
",3.3596,0.8432998338969999,2.5426751528899896
"CO[C@H]1CCC[C@@H](Oc2cc(C)c(F)cc2[C@H](C)[NH3+])C1
",2.77342,0.917365121075,3.9083812379294542
"CC[NH+](CC)Cc1cnc2c(C(=O)N[C@H]3CCC[NH2+]C3)cnn2c1
",-1.3904,0.64436536825,4.828318483605028
"COc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1cccc(F)c1)CC3
",2.6111,0.691251638796,2.2214869677395868
"Cc1cc([C@](C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1
",0.32624000000000003,0.624978342752,4.222006185191136
"c1ccc(-c2c[nH]c([C@@H]3CCCN(c4ncnc5[nH]cnc45)C3)[nH+]2)cc1
",2.5461,0.5955339868990001,3.944152678726215
"Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
",-1.49978,0.517869893115,3.5241731980047883
"C#CC[C@@H](C)OC(=O)[C@H](NC(C)=O)C1CCCC1
",1.6363,0.601748179818,3.4816947771108198
"C[C@@H](C(=O)OCCc1cccc(C(F)(F)F)c1)N1C(=O)NC2(CCCC2)C1=O
",3.0442,0.604217445669,3.394235664523359
"OC1CCN(c2[nH+]c3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1
",3.7716,0.7328057026260001,3.1173608515612576
"Cc1cc2c(cc1C)O[C@@H](C(=O)NC[C@@H]1Cc3ccccc3O1)C2
",2.72684,0.940002651184,3.0665277854413238
"CC(C)(C#N)CCCSc1cn[nH]n1
",2.22678,0.599070324569,3.118178810544208
"COc1ccc2sc(N(CCC[NH+](C)C)C(=O)c3cccc(F)c3)nc2c1
",2.6254,0.674772135294,2.9641777837003698
"O=C(Cc1nc([C@H]2CN3CCC[C@H]3CO2)no1)C1CC1
",1.1269,0.832008996944,3.637979973013887
"COCC(=O)NCC[C@H]1C[C@H]2CC[C@@H]1C2
",1.5753,0.756179828933,3.934979065925315
"CC(C)OC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-0.1844,0.679241018239,4.188427933031142
"COc1ccc(N)c(SCCn2cc[nH+]c2C)c1
",1.99372,0.6669728974,3.5249756069873905
"C#CCOc1ccc(C[NH+](C)Cc2ccc(OC)c(O)c2)cc1
",1.6277,0.77037321655,3.5921746782127184
"C[C@@H]1C[C@H]([NH3+])CN(Cc2csc(-c3ccco3)n2)C1
",1.8554,0.938101288204,3.8222034081013927
"Cc1cccc(OCC[C@@H]2CCC[C@@H]2[NH3+])c1
",2.17452,0.831932737913,3.4594464668330818
"O=C(CCSc1ccc(F)cc1)Nc1cccc(N2CCCC2=O)c1
",4.0734,0.762747397713,2.027070466945874
"C=CCNC(=O)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",2.07482,0.672000881533,2.5242585400366924
"COC[C@@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)c1ccc(F)c(F)c1
",1.6467,0.910114461511,4.117907708714982
"O=S(=O)(N[C@@H](c1ccccc1)C1CC1)c1ccc(Br)cc1
",3.8787,0.844842807061,2.3545477343762986
"O=C1CSC(=S)N1[C@@H]1CCS(=O)(=O)C1
",0.0338,0.6329584936020001,3.4197063286762743
"Cc1cc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[n-]2)c(C)c1
",4.00556,0.642381296741,3.33401994520701
"CC(C)SC[C@@H]([NH3+])Cc1nc2ccccc2n1C
",1.8679,0.901574047496,3.493842496911273
"CCOC(=O)[C@H](CC)n1nc(CC)n2c(cc3oc(C)cc32)c1=O
",2.62722,0.669441398131,3.3533358749093782
"C=CCN1C(N)=[NH+]C[C@@]12CCC[NH+](C(C)C)CC2
",-1.9007,0.545900056651,6.351023003446191
"CC[C@@H]([NH2+][C@H](C)Cc1cc(C)nn1-c1ccccc1)c1c(C)nn(C)c1C
",3.17676,0.688129039456,3.937957852988324
"CC(=O)c1ccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)cc1
",2.3446,0.722027173072,2.0788187334680828
"CCc1nnc(Sc2cc(C#N)cc([N+](=O)[O-])c2C)n1N
",1.7938,0.522085732395,2.9025375475576745
"N[C@@H](CC[NH+]1CCC[C@H](O)C1)c1cc(F)cc(F)c1
",0.3943,0.758188462483,4.7288051579321735
"Cn1ncnc1C[C@H](O)C1([NH+]2CCCCC2)CCCC1
",0.1001,0.843856568147,4.659446717769682
"Clc1ccc(COCC2CC[NH2+]CC2)c(Cl)c1
",2.4834,0.8963756424379999,3.3532584185752503
"COc1ccccc1-n1cnnc1SCc1coc(-c2ccccc2)n1
",4.2232,0.458203268515,2.285619899054069
"Cc1ccccc1-n1ncc(C(=O)OCC(=O)N2CCOCC2)c1C
",1.50474,0.7944293102069999,2.140034334768192
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1ccc2ccccc2c1
",3.3707,0.6966892976700001,2.6434882043550125
"Cc1c(CNCCc2cccc(F)c2)cc(C#N)n1C
",2.6766,0.8459474532439999,2.368012773413417
"COc1cc(Cl)c(S(=O)(=O)n2cccn2)cc1Cl
",2.4355,0.873380613598,2.474309617514677
"CCCCNC(=O)[C@H](C)S[C@@H](C)c1ccc(F)cc1
",3.9247,0.742594422604,2.8071570713612104
"C[C@H]1CN(CCCCOc2ccc(Br)cc2Cl)C[C@@H](C)O1
",4.3707,0.659050972911,2.835236544176995
"COc1ccccc1Oc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N
",3.8397,0.661530092359,2.219309427015732
"CCN1C(=O)c2ccc(-c3nc4cc(Cl)ccc4o3)cc2C1=O
",3.7641,0.652702641965,2.1577269919087456
"Cc1nn(C)c(C)c1CNC(=O)C(=O)N1CCc2ccccc21
",1.24244,0.858632784904,2.3534248691276805
"Cc1ccn(-c2cc(NCCNC(=O)Cc3ccccc3)ncn2)n1
",1.7415200000000002,0.647000396756,2.3210805301703203
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1occc1Br
",2.8517,0.903670406674,3.9162919503850055
"Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cnccn3)CC2)cc1C
",2.5457400000000003,0.862612561048,2.9849306657884824
"O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1
",2.8712,0.513163597913,2.0099233024988763
"Cc1cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c2c(=O)[nH]n(C)c2n1
",1.04462,0.8657060526029999,2.5016870954412607
"COCCOc1ccc(NCc2ccco2)cc1
",2.9169,0.757343865664,1.8064563548743529
"Cc1ccc(SCc2ccc(Cl)s2)c(N)c1
",4.58442,0.622978173603,2.2750530907329463
"Cc1cc(OC2C[C@@H](C)C[C@@H](C)C2)cc(C(=O)[O-])c1N
",2.14422,0.861245518568,3.815555270563488
"CC(C)C[NH+]1CCC[C@H]1C[NH2+]C(C1CC1)C1CC1
",0.4417,0.669969593218,5.704047624834523
"COc1ccc(CN2CC[C@H](C[NH+]3CCCC3)C2)c(O)c1
",0.9014,0.8591487758059999,3.9150632108975554
"C#CCOc1ccc(NC(=O)N[C@@H](CO)c2ccc(Cl)cc2)cc1
",3.2071,0.693998159233,2.5512336124659387
"COc1cccc(CNC(=O)[C@@H](C)NC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1
",2.3488,0.522209524462,2.703765210130639
"Cc1cnn(-c2ccccc2)c1NC(=O)[C@H]1COc2ccc(F)cc2C1
",3.5096199999999995,0.767726290863,2.804678406536865
"Cc1cc(F)cc([C@@]2([NH3+])CCCCC2(C)C)c1
",3.17152,0.764375550742,3.6928663082783086
"COc1cc(F)cc(C[NH2+]Cc2cc(Cl)c(OC)c(OC)c2)c1
",2.7685,0.837808920727,2.9882299172046025
"Cc1ccccc1NC(=O)c1nnn(Cc2nc(-c3cccc(Cl)c3)oc2C)c1N
",4.08614,0.482027443257,2.3801176526476944
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc(F)cc1Cl
",3.1941200000000003,0.669019534438,2.4299468868302547
"[S-]c1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc(Cl)c1
",3.7766,0.41954362315,2.9497134975608272
"C[NH+](CCCOc1cccc(Cl)c1)Cc1cccc(C#N)c1
",2.69548,0.794243362566,3.454145109424797
"COc1cc(/C=C2/SC(=N)NC2=O)ccc1OCc1ccccc1Cl
",4.0662699999999985,0.74534890273,2.482459470196144
"O=C(Nc1ccc(O[C@@H]2CCOC2)cc1)c1ccc(OCC(F)F)nc1
",3.1455,0.8062343412080001,2.8175110219214816
"Cc1nc(-c2ccccc2)ccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1
",3.92172,0.77017008984,2.060034152290456
"CCOc1cccnc1-c1nc(-c2ccnc(OC)c2)no1
",2.6009,0.71348836355,2.3927973956482944
"Clc1ccc([C@H]2CN(Cc3cc(-c4cccnc4)no3)CCO2)cc1
",3.9635,0.684155867121,2.7683064900481824
"CC1(C)C[C@@H](NC(=O)[C@@H]2C=CC(c3ccccc3)=NC2=O)C2=CNN(c3ccccc3)[C@@H]2C1
",3.7704,0.689137366592,4.224055932176109
"CCC[C@@H](C)NC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1
",3.17352,0.819043508967,2.8759252465417187
"N#C[C@@H]1COCCN1Cc1nc2c(F)cccc2[nH]1
",1.42638,0.895790152045,3.2704261403180013
"CC1=Nc2c(c(=O)[nH]n2C2CCCCC2)[C@H](c2ccsc2)S1
",4.6292,0.832342195062,3.719025706952269
"O=C(Nc1cc(Br)ccc1Cl)c1csc(-c2ncccn2)n1
",4.2683,0.68968687945,2.2339717088351083
"CC[C@@H](NC(=O)c1ccc(-n2cncn2)cc1C)c1ccc(C)c(F)c1
",3.90434,0.7324032470849999,2.712258377032123
"COc1ccccc1CN(C(=O)c1ccc(N2CCOCC2)cc1)C1CC[NH+](C)CC1
",1.8513,0.7740712025740001,2.9963621651408605
"CC(=O)c1ccccc1NC(=O)CN[C@H](c1ccccc1)c1ccc(Cl)cc1
",4.8603,0.539781769872,2.3278323463512525
"CC(=O)Nc1ccc(C[NH2+]CC2(c3ccccc3)CC2)cc1
",2.4402,0.844336429084,2.8205255549889543
"COc1ccc(C)cc1[C@H](O)c1ncc[nH]1
",1.80842,0.8313493298919999,2.800543853959999
"Cc1c(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cccc1[N+](=O)[O-]
",3.81312,0.5473712991130001,2.084489917495324
"Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(Cc1ccco1)[C@H]3c1ccccc1
",4.74824,0.48802079706,2.8450002445258487
"O=C(N[C@H]1CCCc2ccc(F)cc21)[C@H]1CC1(Cl)Cl
",3.5131,0.813229402854,3.1949878405919803
"C[C@H]1C[C@H]1C(=O)N(C)CCN(C)C(=O)[C@@H]1C[C@H]1C
",1.2152,0.746744587684,3.6076541610926234
"O=C1CCCC[C@@H]1Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1
",5.2399,0.5577817786370001,2.911457435124243
"c1cnc(SCCC2OCCCO2)cn1
",1.7218,0.737055462473,2.8089977341885315
"O=C(Nc1ccc(Oc2cccnc2)nc1)N[C@H](CO)Cc1ccccc1
",2.994,0.592721474102,2.613296802961859
"O=C(NCc1ccccc1)c1cccc([N-]S(=O)(=O)CC2CCC2)c1
",3.7517,0.7957151051629999,2.808766512449665
"C[C@@H](CCl)CS(=O)(=O)/N=c1\ccc2[nH+]c([O-])c([O-])[nH]c-2c1
",-0.8138,0.770218061271,5.4242697682746055
"CS[C@H]1CCC[C@@H]1NC(=O)N(C)[C@@H](C)C1CC1
",2.7104,0.8346642170370001,3.840254997926765
"N#C/C(=C\c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
",3.27148,0.642509888229,2.3225636955482556
"COc1ccccc1N1CC[C@H](C[NH2+][C@H](C)c2nccs2)C1
",2.3026,0.889954956348,3.776693652183212
"Cc1noc(C)c1COc1ccc(C(=O)N[C@@H](C)c2cccnc2)cc1
",3.75644,0.7102071852869999,2.5103036622541204
"CNS(=O)(=O)c1ccc([C@@H](C)NS(=O)(=O)c2ccc(F)cc2C)cc1
",2.08172,0.7984251167640001,2.541277154397953
"CC(C)(CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1ccncc1
",2.0679,0.894978428318,3.307262198731902
"O=C(Nc1ccc(Br)cc1C(=O)[O-])c1ccc(Br)s1
",2.8889,0.8491003827570001,2.5516421387907897
"Cc1noc(-c2cccnc2N[C@H]2CCC[C@H](C3CC3)C2)n1
",3.82072,0.900532275423,3.229491488721674
"CC[C@@H]1CCc2c(sc(=O)n2CN2CCSCC2)C1
",2.431,0.856670508294,3.4461917347235964
"C#CCOC[C@@H]1CCCN(C(=O)c2cccc(OC)c2OC)C1
",2.2058,0.5977537717220001,2.7783360983310623
"O=C(CCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl
",3.8195,0.653095090803,1.6774809085677624
"CC[NH+](CC)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
",2.1801,0.923084172678,3.2407916310422493
"C[C@H]1CCC[C@@H]([NH+](C)CC(C)(C)C(=O)NN)C1
",0.0959,0.381827079556,4.9274111852177365
"O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1)c1ccco1
",2.4498,0.5749929821149999,2.2812174900551305
"Cc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(F)c(C)c4)nn3)CC2)cc1C
",3.36626,0.668548487728,2.3566094347036284
"Cc1noc(C)c1S(=O)(=O)N1CCC(/C=C(\[O-])N2CCCCC2)CC1
",1.37974,0.7539961522640001,2.992269477934885
"CCO[C@H]1C[C@H]1C(=O)OC1CCN(c2[nH+]ncc3ccccc23)CC1
",1.9859,0.781697524307,4.143565386547176
"O=C(CCc1ccccc1)C[C@H]1C[C@H]2CC[C@@H]1C2
",4.0146,0.734854364316,3.6525903298082203
"C[C@H](OC(=O)c1ccc(CSc2nccn2C)o1)[C@H]1CCOC1
",2.8872,0.592030326242,3.4873566151730873
"CCSc1nc2n(n1)[C@H](c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
",4.64014,0.483426228821,3.2322322387127382
"CSc1nc(C)c(CCC(=O)NCc2cccc(Cl)c2)c(=O)[nH]1
",2.70262,0.616719621542,2.347983763358448
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])o1
",2.0025,0.473938304797,2.8068295400677474
"c1cc(C[NH+]2CC[C@H]([NH+]3CCCC3)C2)c2c(c1)OCO2
",-0.7488,0.7945011465909999,5.474449071157124
"CCN(CC)C(=O)N1CCC[C@@H]1C[C@H](C)O
",1.6835,0.801802198981,3.21386448814443
"CC(=O)Nc1cc2ccc1CCc1ccc(cc1)CC2
",3.5288,0.8198643286730001,4.1352876786805615
"CCN1CCO[C@@H](COc2ccc(Br)c(F)c2)C1
",2.6877,0.848329123958,2.6642397638796003
"CC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)CC1
",2.7997,0.833386995466,3.0144372428009563
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1
",4.11372,0.650714916025,2.3417420348173006
"COc1ccc2nc(-c3ccc(Cl)c(NC(=O)Nc4cccs4)c3)cn2n1
",4.7638,0.495042851907,2.596154955920861
"Cc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)s1
",3.3745199999999995,0.8997976039200001,3.1179105043608217
"Cc1ccc2c(c1)-c1c(cnc3cc(-c4ccc(Cl)cc4)nn13)CO2
",4.91752,0.469432835511,2.4553161466086766
"COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC=CCC2)cc1
",3.715,0.769926591304,2.8623893173832293
"Cc1cccc(-n2c(C)cc(C(=O)N3CC[C@@H](C(N)=O)C3)c2C)c1
",2.34996,0.941915085704,2.5361127979863003
"C[C@@H](CNC(=O)C[C@@H]1C=CCC1)[NH+]1CCCC1
",0.5261,0.685182617492,4.8138677539955665
"COc1ccc(N2CO[C@@H]3c4cccc5cccc(c45)[C@@H]32)cc1
",4.4385,0.668359155192,3.2201051754363528
"C[C@@H](CCl)CCc1nc(-c2ccccc2)cs1
",4.6176,0.6874236524680001,2.6162663560566184
"Cc1nc(CSCC(=O)N2CCCC[C@@H]2C)no1
",2.01222,0.8407154413160001,2.9075546960062955
"[NH3+]CCC1=c2cc([N+](=O)[O-])ccc2=[NH+][C@H]1C(=O)[O-]
",-4.7902,0.381239810792,5.2150729710086035
"CCC[NH2+][C@@H](c1cc(OC)cc(OC)c1)c1cscc1C
",3.13652,0.841254096747,3.8828885427204978
"C/C(=C\C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1)C(C)(C)C
",2.05812,0.8465909793340001,2.5798973900227957
"CCC[NH2+]C/C(=C\c1ccc(-c2ccccc2F)o1)CC
",3.8525,0.746043199141,3.2874020819706304
"CC(C)[C@@H]1C(=O)NCCN1C(=O)CCNc1ccccc1[N+](=O)[O-]
",1.3798,0.610368593772,2.908140070713573
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC([NH2+]C1COC1)C2
",0.8791,0.8308740907019999,5.1933060521566805
"Cc1ccc(/C=N\NC(=O)[C@@]2(C)CC2(Br)Br)s1
",3.4027199999999995,0.477945697697,3.4363942681445296
"O=C(NCc1ccc(F)cc1)Nc1ccccc1OC1CCCC1
",4.4688,0.8137936343559999,1.8662161006933131
"COc1ccc([C@H]2[C@@H](C(=O)[O-])CC(=O)N2Cc2ccccc2)cc1
",1.5349,0.844131911937,3.0446638173122667
"C[C@@H]([NH2+]CCc1nc[nH]n1)[C@H]1CN(Cc2ccccc2)CCO1
",0.2001,0.7846301967209999,4.291329157336806
"CC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(c1cccc(Cl)c1)S(C)(=O)=O
",4.6765,0.606043030425,2.619040793096815
"CN1C[C@@H](NC(=O)CCCOc2cccnc2)CC1=O
",0.5875,0.787050624063,2.6843597569990565
"CC[NH2+][C@@H](C1CCC1)[C@H](C)c1ccccn1
",1.9371,0.810119339421,4.088374828037095
"CCCN1C(=O)CCc2cc(NC(=O)N3CCN(C(=O)CC)CC3)ccc21
",2.4619,0.881846189996,2.2525219132550247
"O=C(Cn1cc(Br)ccc1=O)N[C@@H](CO)c1ccco1
",1.0536,0.863181693509,2.9066029322448617
"C[C@H](OCc1cc(F)cc(C#CCO)c1)C(F)(F)F
",2.6369,0.676769722086,3.1765067655750983
"CCc1ccc(CNC(=O)COc2ccccc2NC(C)=O)s1
",2.9641,0.8111233620810001,2.0214701871750176
"[O-]c1nn2cnc3ccccc3c2[nH+]1
",-0.2298,0.502993962187,3.7474111673056463
"O=C(NCc1nnc2n1CCN(C(=O)c1c(F)cccc1Cl)CC2)[C@@H]1CCOC1
",1.4218,0.814416333557,3.0184625244146335
"Cc1ccc(N2CC[C@@H](N[C@@H](C)c3ccc(-n4cnnn4)cc3)C2=O)cc1
",2.42682,0.754301271163,3.0769263973670213
"CC[C@H](C)[C@@](C)(O)C[NH2+]Cc1nc2c(s1)CCC2
",1.4923,0.8299087802330001,4.557724547911447
"Cc1nnc(SCc2cc(=O)nc(NC(=[NH2+])Nc3cccc(Cl)c3C)[nH]2)s1
",1.82304,0.282791912061,3.172637095441261
"Cc1ccc(/C=N\N2CCN(Cc3ccc(Cl)cc3)CC2)o1
",3.39312,0.794162785257,2.2401911456482946
"COC[C@H](NC(=O)c1cnc2ccccn12)c1ccc(F)c(F)c1
",2.73,0.778135814965,2.8512268251356208
"O=C(CCC1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1)NCc1cccnc1
",-0.7203,0.712830452079,3.568937223209815
"CSC[C@@H](C)NS(=O)(=O)c1c(C)cc(C)cc1C
",2.64166,0.902228572335,2.8393967293171656
"COc1ccccc1[C@@H](CNc1[nH+]c(C)cc(C)c1C(N)=O)[NH+](C)C
",0.52274,0.698440119402,4.422049555964778
"Cc1nc2cc(C(=O)Nc3ccc(F)cc3F)ccc2n1-c1ccccc1
",4.86442,0.54022548495,1.9528056821177413
"O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)N1CCCC1
",4.2153,0.706292674061,2.9490116866744973
"C[C@H]1C[C@H]1NC(=O)N(C)[C@@H](C)c1ccc([S@](C)=O)cc1
",2.5348,0.925877549132,3.659910837679627
"Cc1cc(OCC(=O)N2CCN(C(=O)C[NH+](C)C)CC2)ccc1C(C)C
",0.31252,0.8109556570730001,2.882988969420325
"COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1
",2.8710000000000004,0.683532670792,2.0453042325614468
"O=C(Cc1csc(COc2ccc(Cl)cc2)n1)Nc1cn[nH]c1
",3.2798,0.703965307343,2.3114940783699307
"COCc1cccc(N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1
",3.5108,0.8036159895110001,2.5448480191537217
"O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1CCCO1)[C@@H]1Cc2ccccc2CN1
",2.2049,0.448850933082,3.3917363228434985
"COc1ccc([C@H](O)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc1
",3.7807,0.736218294959,3.2045471816255877
"CCOc1cc(NC(=O)N[C@H]2CCCC[C@@H]2[S@@](=O)CC)ccc1OC
",3.2952,0.760800928276,3.3526314439494262
"Cc1c(I)cccc1C(=O)NOCC(N)=O
",0.74632,0.640348597183,2.5400940925218567
"CCc1ccccc1NS(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2
",3.3202199999999995,0.586355995035,2.6600310245573042
"C[C@H](CC(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1)NC(=O)C1CCCC1
",0.2714,0.620125677578,4.19352045753704
"CS(=O)(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
",0.9669,0.8602348375929999,2.3895999102668397
"O=C(NCc1ccsc1)C(=O)Nc1ccccc1-n1cncn1
",1.5837,0.718562788626,2.3017625054652235
"C[NH2+]CCN(C)C(=O)[C@@H]1Cc2ccccc2S1
",0.355,0.85725725742,3.882970614298377
"CCOC(=O)NNC(=O)CNC(=O)c1ccc(C)cc1
",0.50212,0.713330620396,1.821738173013815
"COC(=O)NCc1ccc(NC(=O)N[C@@H](C)c2ncc(C)s2)cc1
",3.19022,0.762202173267,2.7080396636579422
"CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1
",3.7234,0.7616434476289999,3.2215744668294484
"Cc1cc(Cl)ccc1OCC(=O)NC(=S)N[C@H](C)c1ccccc1
",3.77912,0.7709423277099999,2.38872669006437
"CN(CCC#N)C(=O)CCN1CCc2sccc2[C@H]1c1cccs1
",3.51928,0.774502615868,3.1355840354444933
"C[C@@H]1CCC[C@@]2(C1)NN(c1ccccc1)C([S-])=[NH+]2
",0.9011,0.7473610798520001,4.919331654333765
"Cn1ccnc(NC(=O)/C=C/c2ccc(-c3ccccc3)s2)c1=O
",3.1607,0.7334954165049999,2.3921505297425263
"CC[NH+](C)C[C@@H]1CN(C(=O)c2nc3ccccc3n(C)c2=O)C[C@@H]1CO
",-0.8514,0.7633316712279999,4.216037554379302
"CCCC[C@@H](C(=O)[O-])[C@@H](O)c1cccc(C(F)(F)F)c1
",2.2951,0.875269738362,3.3441013933632204
"CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2
",3.0967,0.895122277557,2.3401140898683206
"C[C@H](NC(=O)COc1ccc(F)cc1)c1ccc(F)c(F)c1
",3.3601,0.902148962086,2.191658710577741
"C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[S@@](=O)Cc1cccc(Cl)c1
",4.9134,0.7693290328129999,2.9335759146572613
"CC[C@@H](C)[NH2+]C[C@H]1CCC[C@@H]1Cl
",1.7558,0.6560268229940001,5.006637213736066
"C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1=O
",3.3024,0.528883298944,2.7349126708398788
"C[C@H](CS(C)(=O)=O)NC(=O)NC[C@H](O)c1ccccc1Cl
",1.1057,0.735250694337,2.9796458522418128
"CCC(CC)C(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
",2.1616,0.830256701032,2.2749037070000515
"CC(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)o1
",3.6609,0.576902525471,2.2486510279251988
"CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc2sccn32)cc1
",2.6288,0.792191116249,3.0451004234043597
"CCc1ccsc1CN1CCC(=O)NC1=O
",1.7524,0.8783634597200001,2.835154629194486
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1
",1.47182,0.7929593878650001,2.23271204016716
"CC(C)(C)OC(=O)N1CC[C@H](Sc2cccc(Cl)c2Cl)C1
",5.0949,0.71532349352,2.908717541553957
"Cc1c(C(=O)NC[C@](C)(O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
",2.67982,0.647540828028,2.6057685376312705
"COC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1
",3.8258,0.642783021659,2.7839406420132327
"COc1ccc(C(C)=O)cc1CSC1=NC(=O)C2=C(c3ccccc3)CSC2=N1
",4.6263,0.628460087563,2.991821362670437
"COC(=O)c1cc(Cl)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
",3.254,0.362114375847,1.9144562564903165
"C[C@@H]1C[NH2+][C@](C)(C2CC2)CN1Cc1ccc(O)cc1
",1.3284,0.8710917106489999,4.061489693891073
"C[NH+](Cc1ccccc1Br)C[C@@H]1CCC(C)(C)[C@@H]1O
",2.2609,0.8730747077519999,4.5434252037064295
"Cc1ccc(C)c(-c2csc(NC(=O)c3cccnc3)n2)c1
",4.0742400000000005,0.7637245288050001,1.9716046758680756
"COc1ccc2ccn(Cc3cnn(-c4ccccc4)n3)c(=O)c2c1
",2.6391,0.574328335813,2.318112142393714
"CCOc1ccc(CN2CCN(C(=O)NCc3ncoc3C)CC2)cc1
",2.40912,0.858766873911,2.370266412540584
"O=C(CCC1CCN(C(=O)c2ccc(F)cc2)CC1)N1CCC(Cc2ccccc2)CC1
",4.9394,0.616197274106,2.104570675398417
"COc1ccc(CN(C)C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1
",0.7644,0.7642368754019999,2.3223080235069578
"CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2C1=O
",2.3107,0.647900915572,2.2004169141069525
"CCCCn1c(=O)[nH]c(=O)c2c1nc(C[NH+]1CCC(OC)CC1)n2CC
",-0.1,0.740498118416,3.723456465227623
"CC(C)NC(=O)Cc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1
",2.5696,0.6843932577330001,2.333361340449688
"COc1ccc(F)cc1C(=O)Cn1ccnc1C#N
",1.78538,0.790448825123,2.473528479083297
"COc1cc(F)cc([C@@H](N)C[NH3+])c1
",0.076,0.719015841437,3.4292469967523616
"C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1
",3.2779,0.847446625351,2.7069328629724883
"COc1ccccc1[C@H](C)CC(=O)N[C@H]1CC(C)(C)OC1(C)C
",3.6511,0.8770684120200001,3.4430987311216548
"Cc1csc(COc2ccc(C(=O)NC3CC3)cc2)n1
",2.92272,0.912008844651,1.9088388723145149
"O=C([O-])c1cc2ccccc2cc1OCCO
",0.5744,0.85091229163,2.377915620302096
"CC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)[O-]
",0.11024,0.8443685277069999,2.9269397735070197
"COC(=O)c1cc(CN(C)C(=O)c2ccc(OC(F)(F)F)cc2)oc1C
",3.54542,0.734394183183,2.276463994958167
"CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)C1CCCCC1
",1.9817,0.7832439781649999,2.8255416515637286
"C[C@@H](NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccncc1
",3.3234,0.895237941524,2.4004062301729245
"CCCN(C)c1c(C[NH2+]CC)c(C)nn1C
",0.6580199999999999,0.785946288056,3.7090379207866135
"COc1ccc(C[C@@H]2[NH2+]C[C@H](Sc3ccccc3)[C@H]2O)cc1
",1.7051,0.889549268717,3.8827157971023976
"Cc1[nH]c2ccccc2c1C1CC[NH+](CC(=O)NC2CC2)CC1
",1.51722,0.795023383968,3.4829131995472604
"Cc1ccc([C@@H]2[C@H](C(=O)N3CCCCC3)CCC(=O)N2C)cc1
",2.91702,0.8346973722959999,2.8786681374969163
"C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O
",3.899,0.679532764847,3.013389060806934
"CC[C@@H]([NH3+])CS[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.0959,0.8209284031399999,4.639611504485797
"Cc1ccsc1/C=C1\Oc2c(C[NH+]3CCCCC3)c(O)cc(C)c2C1=O
",3.2555400000000003,0.802438250454,3.9523746038087744
"CC[C@@](C)(C(=O)c1csc(C)c1)[NH+]1CCCC1
",2.08662,0.817615391744,4.747269816426037
"CSCC[C@H](C)N(C)S(=O)(=O)c1ccc(C)s1
",2.81862,0.80378021597,3.085634268144529
"Cc1c(F)cccc1NC(=O)NCCS(=O)(=O)c1ccccc1
",2.72952,0.877021837827,1.9545431383584493
"C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC3(CCOCC3)C2)c1
",2.1837,0.7995935017479999,2.982292851443312
"C[C@@H](C(=O)Nc1cc(Cl)ccc1F)[NH+]1CCCN(C(=O)Oc2ccccc2)CC1
",2.5957,0.7966679780339999,3.7601117995383184
"C[C@@H](CNC(=O)C[C@@H](O)c1ccccc1)Oc1ccccc1
",2.6938,0.8225929616680001,2.613245094490905
"Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(Br)c1
",4.44772,0.7057162679790001,1.9932564125405816
"O=C(C[C@@H](O)c1ccccc1)NCC(=O)OC1CCCCC1
",2.1022,0.792439913168,2.549250603930292
"CC[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
",4.1321,0.823501630713,2.85346083500046
"COCc1ccc(C(=O)NCc2cc3n(n2)CCN(C(=O)N(C)C)C3)o1
",1.0497,0.8709586928899999,2.754464684405704
"CCC[NH+](C1CC1)C1(CN)CCN(C(C)C)CC1
",0.6454,0.742745772061,4.601487727680503
"CC[C@@H]1C[C@@]1(O)Cc1cccc(F)c1F
",2.6683,0.813085577942,3.45739406811557
"Cc1nc(C(=O)N(C)Cc2ccccc2O)nn1-c1ccccc1Cl
",3.20692,0.7670532402060001,2.29109431309972
"Fc1ccc(-c2ccc(C[NH2+]CC[C@H]3CCCO3)o2)cc1
",2.7182,0.826892311942,3.4998360213763418
"COc1c(C(=O)N(C)C)cn(C)c1-c1nc2cc(NC(=O)C3CC3)ccc2n1C
",2.6377,0.7176872666240001,2.6288592740041854
"Cn1nccc1C(=O)OCc1nc2cc(C(F)(F)F)ccc2o1
",2.9371,0.686293321962,2.528585205666141
"COc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1[N+](=O)[O-]
",3.7104,0.32661946723,2.353669038374445
"CC[C@](C)(C(=O)[O-])[C@@H]1CCC[C@@H]1O
",0.3136,0.7040567828409999,4.35525448913261
"CC(C)c1cc(=O)[nH]c(-c2ccc(C[NH+]3CCS(=O)(=O)CC3)cc2)n1
",0.3736,0.841446736176,3.771339148264554
"C[NH2+]Cc1cc(S(=O)(=O)N2C[C@@H](C)[C@H](C)C2)c(Cl)cc1Cl
",1.9631,0.905747151435,4.091464808285768
"CCSC[C@@H](C)N(C)C(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.1252,0.80976973214,3.9186244875456113
"C[C@@H](CCC(C)(C)C)NC(=O)NN[C@]1(C)CCS(=O)(=O)C1
",1.5822,0.6775264910519999,3.8889726304635897
"Cc1nc2cc(NC(=O)c3ccccc3N(C)C(=O)C3CC3)ccc2o1
",3.76132,0.7551576942720001,2.2697070447850507
"COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(F)c2)cc1OC
",4.6471,0.591866012903,3.3967979346222688
"CCc1ccc(C[NH+]2CCC(N3CCC[C@H](C(=O)NC4CC4)C3)CC2)cc1
",1.7869,0.8067765749879999,3.701833174769215
"O=C(N/N=C/c1cccn1-c1ccccc1)c1ccccc1Cl
",3.8946,0.555480082289,2.0454784641334225
"CC[C@]1(Cc2[nH+]ccn2C)CCCCC[NH2+]1
",0.6679,0.795671126838,5.591191345598794
"COCCn1ccc(NC(=O)C(=O)N2CCC[C@H](C)C2)n1
",0.7265,0.844714966822,2.8706267435027666
"COc1ccccc1-c1noc2ncnc(NC3CCCCC3)c12
",4.038,0.752395669552,2.362250355452641
"C[C@H]1C(=O)N(Cc2ccccc2F)C(=O)N1c1ccc(F)cc1
",3.3221,0.8005099603939999,2.4929685650470383
"O=C(c1cc2nc(C3CC3)cc(C(F)F)n2n1)N1CCC[C@@H]1c1cccc(F)c1
",4.6607,0.611699973652,3.1506499811835496
"Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)c(C)c1
",4.39074,0.610843561182,2.7267561081824367
"COc1ccccc1C(=O)N1CC([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C1
",0.531,0.771047450751,3.781292859223572
"CC/C(=C\c1ccccc1OCC#N)C[NH3+]
",1.62428,0.82136051096,3.0984223215021784
"COc1ccc(N2C(=O)NC(=O)C(/C(=N/CCc3c[nH]c4ccccc34)c3ccc(C)cc3)C2=O)cc1
",4.41592,0.280698584995,3.1186133682241053
"Cc1cc([C@@H](N)C(N)=O)ccc1Br
",1.24262,0.8296815576100001,2.6813229114259234
"CCn1cc(NC(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)ccc1=O
",2.5468,0.876846621744,2.83193466786458
"O=C(Cc1ccccc1)NNC(=O)Nc1ccccc1F
",2.2211,0.759540298927,1.7074474665860144
"COc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(C)o1
",3.12352,0.542104799689,2.2590219578076334
"COc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1
",3.8772,0.576357978431,2.3425771156841755
"CN(C)S(=O)(=O)c1ccc(Nc2cccc3ccccc23)nc1
",3.2287,0.786509231724,1.9882181161690993
"O=C(NCc1ccc(-n2cccn2)nc1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1
",3.6453,0.363968440056,2.7002078643159284
"CC[NH2+][C@H](c1ccc(F)c(C)c1)c1ccc(C)c(OC)c1
",3.12384,0.8866836636769999,3.3922742775584247
"CC(C)[C@H](S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)NC(N)=O
",-1.8315,0.475518561668,4.848843483150242
"CCC[C@H]1[C@H](C)CCC[NH+]1CC(=O)Nc1cc(C)on1
",1.4050200000000002,0.865975263168,4.662329354812572
"O=C(Cc1ccc(F)c(Br)c1)NC[C@H]1Cc2ccccc2O1
",3.2506,0.890116337314,2.5505978566775447
"Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccnc2)c2ccccc2n1C
",4.06562,0.531317470541,2.791600897252957
"Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1cc(F)ccc1NC(=O)[C@H]1C[C@H]1C
",3.64962,0.5999351141179999,2.924406185452593
"Cc1n[nH]c(C)c1CNC(=O)c1ccnc(OC(C)(C)C)c1
",2.52884,0.90776078267,2.5227348956482967
"c1nn(C[C@@H]2CCCO2)cc1NCc1nc2c(s1)CCC2
",2.6194,0.919538240649,3.1562917462965827
"CO[C@H](CNC(=O)CCC(=O)N1CCOCC1)c1cccc(Cl)c1
",1.7827,0.815988980891,2.663501485769105
"COc1ccccc1NC(=O)C[C@H]1C=CS(=O)(=O)C1
",1.5821,0.917312681652,2.7381987488415533
"O=C([O-])CCC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
",1.6209,0.843584587468,2.1997347530468123
"Cc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c(C)c1
",4.61134,0.565322406575,2.181378862791858
"CCC(CC)N(C)C(=O)Nc1cc(C)ccc1C
",3.95574,0.8297604755050001,2.0838808106072992
"Cc1cc(Br)ccc1NC(=O)N(CCO)CCCO
",1.96612,0.7502461242560001,2.1469243873115005
"Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(OCc2ccc(F)cc2)CC1
",3.6781,0.799061359003,2.3225844233764814
"O=C(NCc1ccccn1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)c(Cl)c1
",4.2062,0.730975388607,3.427874986741488
"COc1cc(OC)cc(C(=O)/N=c2\sc3ccc(OC)cc3n2CCSC)c1
",3.8327,0.565314829257,2.4812696673501016
"O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCCC1
",2.2964,0.800580754384,2.3321713908165087
"Cc1ccc(C)c([C@H]2CCC[NH+]2Cc2ccc(O)cc2O)c1
",2.63464,0.81277805291,4.1676862855579015
"c1ccc([C@@H]2C[NH2+]C[C@H](c3ccco3)O2)cc1
",1.6556,0.8588518248370001,4.030377459416197
"Cc1cc2cc(NC(=O)CCc3ccc(S(N)(=O)=O)cc3)cc(Cl)c2o1
",3.61332,0.674080704859,2.2464967971559684
"CNC(=O)NCC(=O)N[C@H](c1ccccc1)c1ccc(F)cc1
",1.9603,0.7935807597490001,2.326320950402069
"CN(Cc1nnnn1C1CC1)S(=O)(=O)c1ccc(F)cc1
",0.9678,0.833451900492,2.290214973217316
"CCCCN(C)c1ncnc(Nc2cccc(C(F)(F)F)c2)c1N
",4.0575,0.800305530317,2.3739223144795294
"Cc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",3.1175200000000003,0.766708873075,2.762384902896964
"CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1cc(C)ccc1C
",-0.07726,0.822551792784,3.9457515226283753
"C[C@@H](C(=O)[O-])S(=O)(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",0.7932,0.844688936349,5.8644351379560975
"Cc1cc(NC(=O)CCc2nc(CSC3[NH+]=c4ccccc4=[NH+]3)no2)ccc1Br
",-0.65718,0.441213324612,3.6633907456970487
"Cc1ccccc1O[C@@H](C)CNC(=O)c1c(O)cccc1O
",2.60352,0.790703755775,2.5606950283583227
"Cc1nc([N+](=O)[O-])c(Br)n1CCN1C(=O)c2ccccc2C1=O
",2.15842,0.462237417638,2.5612079048419663
"O=C(COc1ccc(F)cc1Br)c1cccc(Br)c1
",4.6124,0.683983108306,1.8475882758902635
"NC(=O)c1ccc(N2CCNC2=O)cc1
",0.3151,0.7456864246770001,1.9759364155072132
"CCNC(=O)CN1CCN(C(=O)N[C@@H](CC(C)C)c2cccs2)CC1
",2.2986,0.779498663662,2.730794746656441
"COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1C[C@H](C)O[C@@H](C)C1
",2.0022,0.83253906625,2.9944391273269435
"CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)[NH2+]C2(C)C
",2.4065,0.818602858997,3.322368380913096
"C[C@@H](Cc1cccs1)NC(=O)N[C@H](C)c1nc2ccccc2[nH]1
",3.6158,0.652264662422,2.9898160557325277
"CNC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C1
",3.3069,0.80822089457,2.672271943061082
"c1ccc(SCC[C@@H]2CCCC[NH2+]2)cc1
",2.2847,0.774743201357,3.845786958954045
"O=C(NC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.0352,0.910155877723,1.904129793956573
"C=CCNC(=O)c1cc2c(F)cccc2s1
",2.9562,0.8064403103829999,2.221979244579101
"CCCN(c1cccc(Cl)c1/C=C/C(=O)[O-])C1CC1
",2.4819,0.7503979484090001,2.97763237547718
"Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1
",4.82656,0.620687754111,1.958374252962296
"COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCCCCC1
",4.819,0.6682193941260001,2.105234152290455
"CC(C)CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
",3.5839,0.521739599731,2.41747235235497
"Cc1cc(CNC(=O)CC[C@H](C)O)sc1C
",2.14214,0.832474390669,2.7932111169295872
"CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2c(C)noc2CC)C1
",1.32392,0.8423096300290001,4.413293770405153
"CCCCN1C(=O)[C@H](CC(=O)NCC2CC2)Sc2ncccc21
",2.6053,0.8306616794930001,2.9505226072068016
"CNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1
",1.8029,0.877636522914,1.9040958169298765
"CN(C)c1cccc(CNC(=O)N2CCCCCC2)c1
",2.8382,0.913967407679,1.878790289318564
"Cc1c(C(=O)N(Cc2ccco2)Cc2ccco2)oc2cc(Br)ccc12
",5.53232,0.419101743336,2.4530091817713533
"CCN(C[C@@H]1CCOC1)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",1.4744,0.793207872105,4.244769390762139
"COc1cc(OC)cc([C@H]2CC[NH+](C[C@@H](O)c3ccc(C)cc3)C2)c1
",2.11802,0.848323003883,4.072256511276466
"C[NH+]1CCC(N2N=CC3=N[C@H](c4ccc(OCc5ccccn5)cc4)N[C@@H]32)CC1
",1.008,0.8096560056890001,4.648437284943441
"O[C@@H](Cc1ccc(Br)cc1)[C@H]1CCOC2(CCSCC2)C1
",4.0449,0.8380026128720001,4.062679021341681
"COc1cncc(N2C[C@@H](C)C[C@@H]([NH3+])C2)n1
",-0.0581,0.785471483441,4.078620981883248
"CCC[C@@H](C#N)NC(=O)[C@@H](C(C)C)N1CCCS1(=O)=O
",0.85498,0.799686674228,3.849402409328388
"Cc1cccc(-n2nnnc2SCc2noc(-c3ccoc3)n2)c1
",2.9060200000000003,0.5074301248390001,2.591316444293378
"Cc1ccc(C)c(N2C[C@@](O)(c3ccc(F)cc3)[N+]3=C2SCCC3)c1
",3.61324,0.8107198214329999,3.277950840140422
"CCCn1ccnc1C[C@@H]([NH3+])C1CC1
",0.8561,0.753618803326,3.757880698031615
"CC[C@@H](C)C(=O)Nc1c(C)cc(C)cc1Cl
",3.94144,0.8217770711779999,2.374908689124833
"Cc1cc(O[C@@H](C)C(=O)[O-])n(C)n1
",-0.7542800000000001,0.645668590611,3.6914812824666465
"CS[C@H]1CCC[C@@H]1[NH+](C)Cc1nc(CC(C)C)no1
",1.5669,0.868757482038,4.849115172445963
"CCC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccc(C(C)C)cc2)C1
",4.1221,0.783097424028,2.859525726240939
"C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)cc2)CC1
",1.8552,0.650761050004,3.4452655565793453
"COc1ccc([C@@H](NC(=O)CSc2ccncc2)c2nccn2C)cc1
",2.8216,0.64528401892,2.6959916373060957
"CS(=O)(=O)[C@H]1CCC[C@@H]([C@H]([NH3+])c2cccc(Br)c2)C1
",2.3355,0.91337426708,4.044958339801103
"COc1ccc2c(C)nc(N(C)CC[NH+]3CCCC[C@@H]3C)nc2c1
",1.84032,0.914991927904,4.2330181159548
"C/C=C/Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
",0.57092,0.659651503346,2.94155455160626
"C[NH+]1CCC(NC(=O)NCCCn2cccn2)CC1
",-0.7505,0.641842124249,3.5491681043636785
"C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc(C(C)(C)C)cc1
",0.3579,0.7522621291789999,2.8464209630895123
"C[C@@H]([NH2+]C1CCN(S(C)(=O)=O)CC1)c1ccccc1
",0.735,0.900817454874,3.5747755267805963
"COc1ccc(-c2cnc(CSc3nnc4n3CCCCC4)o2)cc1
",3.9604,0.62263036936,2.3813042507296576
"O=C(Nc1cccc2c1CCCC2)c1ccc([N+](=O)[O-])s1
",3.7874,0.671483583222,2.2563920819706307
"O=C1CCCC2=C1Cc1cc3c(cc1N2)OCO3
",2.3904,0.760010000746,2.7814554840470667
"CCc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1
",1.8294,0.6924414687780001,3.2212703543539845
"COc1ccccc1-c1nnc(SCC(=O)N(C)Cc2cccs2)n1C
",3.3029,0.571221476273,2.2356405081746797
"O=C(NCc1ccncc1)[C@H]1CCCC[NH2+]1
",-0.1863,0.765929034791,3.770237798313517
"O=C(NCc1cccs1)c1ccc2noc(-c3ccccc3)c2c1
",4.4863,0.57221558469,2.0934419047484134
"O=C(NCCCNC(=O)c1cc2c(s1)SCC2)c1cccc(Cl)c1
",3.5996,0.733701493761,2.4736501952943666
"O=C1CCCCN1CN(C1CC1)[C@H]1CCS(=O)(=O)C1
",0.6079,0.773726097036,3.1934733497123813
"CC(C)[C@H](C(=O)N1CCC[C@@H](n2cncn2)C1)N1CCCC1=O
",1.0886,0.843716149785,3.4584108593904066
"C[C@@H](NC(=O)N1CCN(c2ncccc2C#N)CC1)[C@H]1CCCO1
",1.35238,0.915044377412,3.1716481867791164
"Cc1cccc(=O)n1C[C@H](CS)C(C)C
",2.35872,0.781400352111,3.212888497415582
"Cc1ccc(O)c(NC(=O)c2ccc(Br)s2)c1
",3.77692,0.80457243155,1.9828878584363012
"O=C([O-])[C@H]1CCCCN1C(=O)CCc1cccnc1
",0.1452,0.792847201531,2.8962494503413123
"Cc1cc(C2=NN=C(NCc3ccc(F)cc3)SC2)c(C)n1C1CC1
",4.1756400000000005,0.8581303225589999,2.7289034571950594
"CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4nc(N)nn4c3C)CC2)cc1
",2.30254,0.52922767045,3.060456467570699
"O=C(/C=C/c1nc2ccccc2o1)Oc1ccc2ccc(=O)oc2c1
",3.553,0.240805633848,2.4316543973989813
"O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@@H](n2cc[nH+]c2)C1
",1.0738,0.7318293308339999,3.702680929854433
"CCCc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2n1
",3.8594,0.395847208582,2.2035253624374214
"COc1ccc(-c2cc(C(=O)N3CCC3)c3ccccc3n2)cc1OC
",3.7649,0.699000614025,1.8533014229355944
"C[C@H]([NH2+][C@H](C)c1cc(F)cc(F)c1)c1cc(F)ccc1F
",3.6286,0.808705636375,3.7585434953881403
"Cc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1
",1.87242,0.7739830472679999,1.9470094677395868
"C[NH+](Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2sccc2OC(F)F)CC1
",3.6878,0.664333816554,3.837653285307225
"Cc1nc2ccc(C(=O)N3CCO[C@@H](Cc4ccccc4)C3)cc2nc1C
",3.33034,0.704991827289,2.6420592102721727
"Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1
",3.8847,0.728351821945,2.6543601882315944
"CN1CCc2cc([C@H](CNC(=O)Nc3cccc(C(F)(F)F)c3)N3CC[NH+](C)CC3)ccc21
",2.3908,0.6401397308569999,3.6806647118509774
"CC(C)Cc1ccc(C(=O)C2CC[NH+](Cc3ccc(C#N)o3)CC2)cc1
",3.02758,0.8051153946230001,3.5769080757422467
"COCCOc1ncccc1NC(=O)NC1CCC([NH+]2CCCCC2)CC1
",1.6083,0.636691087457,3.4899954847202017
"Cc1csc(-c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)cn2)n1
",2.72492,0.773791547132,2.525193701930068
"COc1ccc(CCNC(=O)N2c3ccccc3C[C@@H]2C)c(OC)c1OC
",3.4157,0.829298299698,2.6870921906521184
"C[C@H]1Cc2ccc(-c3cc(CNC(=O)c4ccc(F)cc4Cl)no3)cc2O1
",4.3875,0.691310656141,2.8144592025875497
"O=C(CC[C@H]1CCCO1)N1CCN(C[C@@H](O)c2ccccc2)CC1
",1.8234,0.8692671229819999,2.795716079755705
"COc1cc(-c2noc(-c3cnc(C)cn3)n2)ccn1
",1.90562,0.721516105484,2.463400410776053
"O=C(c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21)N1CCOCC1
",3.8937,0.46012432187,3.45651837086338
"C[C@H]1Cc2cc(-c3cc(CNC(=O)CCn4cnc5ccccc5c4=O)no3)ccc2O1
",3.0814,0.498588905711,2.946897567657727
"CC(C)c1ncc(-c2ccncc2)c(C2CCC(CNC(=O)[C@@H]3CC=CCC3)CC2)n1
",5.4083,0.617089336563,3.223154466829449
"C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
",1.5175,0.3913896204,2.8595582915761657
"CCOc1cccc(C(=N)NC(=O)c2ccccc2OC(C)C)c1
",3.62787,0.612568876624,2.2822950313149324
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCc2ccc(COc3ccccc3)cc2)C1
",2.1304,0.7038980838529999,3.4135139713315183
"N#Cc1ncn(CCCc2ccc(Cl)cc2)n1
",2.43598,0.832483695142,2.2539783557809017
"COc1ccc([C@@H](CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1
",2.0708,0.535183662991,2.616711826279648
"N#Cc1cccnc1NCC[S@](=O)c1ccccc1
",2.17298,0.907693247074,2.9523422242340853
"C[C@H]1CN([C@@H](C)CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)C[C@@H](C)O1
",1.7263,0.8785168933149999,3.5990415718506914
"Cc1nc(-c2ccccc2)sc1C(=O)Nc1nnc(Cc2ccccc2)s1
",4.81312,0.505805605963,2.1107906161710304
"Nn1c(SCC(=O)Nc2ccccn2)nnc1-c1ccc(Br)cc1
",2.5472,0.499233970139,2.1499732722174425
"CCN(C(=O)c1csc(C)n1)[C@H](C)C(C)C
",2.95812,0.802699769781,2.962997700113844
"C[C@H]([NH2+]CCn1cc(Cl)c(=O)[nH]c1=O)c1cccs1
",0.5761,0.863764092271,3.9782237125570834
"CC(C)CNC(=O)CC(=O)N/N=C\c1ccc(Br)cc1
",2.0615,0.474885586506,2.116598312873956
"Cc1ccccc1N[C@@H]1OC(=O)c2ccccc21
",3.27612,0.803503904842,2.4798335856686697
"CCc1ccc(C(=O)NNc2ncnc3[nH]cnc23)cc1
",1.6722,0.637775602611,2.40307388524932
"Cc1nc2c(C(=O)Nc3cnc4n3CCCC4)cccc2[nH]1
",2.65642,0.760041593891,2.621903645648296
"CC(C)C[NH2+]Cc1sc(N2CCCSCC2)nc1C(C)C
",2.9292,0.863649003092,3.739170869454333
"NC(=[NH2+])N/N=C/c1c(F)cccc1Cl
",-0.5236,0.366839369145,3.044616213222503
"Cc1nc(C)c(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)o1
",1.51704,0.8223017321439999,3.470285940513758
"CNC(=O)Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
",3.2462,0.885971851073,1.8645789578361711
"CCC(C)(C)[NH+](C)[C@H]1Cc2ccc(OC)cc2[C@@H]1NC
",1.5837,0.862095450872,4.420421937230153
"O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)NC1CC1
",3.0755,0.7218107845280001,2.3700131207321
"O=C([O-])CSc1nc2cccnc2n1CC(F)(F)F
",0.8356,0.792563191617,2.940777641749369
"CN(Cc1ccc(F)cc1F)C(=O)c1n[nH]c(C2CC2)n1
",2.2325,0.942021004118,2.5633017106178464
"CNc1cc([C@@H]2CCCN(C(=O)Cc3ccc(OC)c(C)c3)C2)nc(-c2ccncc2)n1
",3.84602,0.618531193509,2.9741246795360308
"COC(C)(C)CNC(=O)CCSc1ccc(F)cc1
",2.8491,0.777251685326,2.2513590026961143
"Cc1cccc(N2CCN([C@@H](c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C
",4.01804,0.6270009657150001,2.9893828142041863
"C[C@H]1CN(C(=O)[C@@H](C)NC(N)=O)C[C@@H](c2ccccc2)O1
",1.0318,0.88409970361,3.149041274207227
"CNC(=O)c1cn2cc(-c3ccccc3Cl)n(CC=C(C)C)c(=O)c2n1
",3.1422,0.7074620512469999,2.7462583356175063
"CS[C@H]1CC[C@H](NC(=O)CSCC(F)(F)F)C1
",2.6822,0.83921666383,3.6294057104490527
"CCCCc1ccc(N2C([S-])=C(C#N)C(=O)N[C@@H]2c2ccc(C)o2)cc1
",3.8477,0.7885068501289999,3.511847207379857
"COc1ccc(COC[C@@H](O)Cn2cnc3ccccc3c2=O)cc1
",1.9828,0.715657605836,2.4467273840190793
"N#C[C@H](Nc1cccc(F)c1)c1ccccc1C1CC1
",4.37988,0.853231099415,2.685093360237921
"CN(CCC(F)(F)F)c1nc(Cl)ncc1Cl
",3.172,0.7812579464749999,2.850924299524156
"COc1ccc2c(c1)OC[C@@H](C(=O)N1CCC(O)(C(F)(F)F)CC1)C2
",2.1621,0.882226957331,3.1295971164605487
"Cc1c(CN(CC2CC2)[C@@H](C)c2ccccc2)c(=O)n(-c2ccccc2)n1C
",4.45762,0.583955635893,2.822904578581048
"COc1ccc2c(-c3ccccc3)c(C(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)oc2c1
",5.4264,0.386925694391,3.2122453728982787
"CCCc1noc(CCC(=O)Nc2ccc(-n3ccnc3)nc2)n1
",2.1741,0.716502794393,2.449902694099908
"CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1
",3.09492,0.918687686417,2.0214768912460457
"CC(C)NC(=O)C[C@H](C)NC(=O)C(=O)Nc1ccc(F)c(Cl)c1
",1.837,0.717572198388,2.5773515450281224
"COc1cc(F)ccc1N1CCN(C(=O)c2ccccc2C(C)=O)CC1
",2.9993,0.78234543734,1.9489978772402663
"CC(C)SCC(=O)N1CCC[C@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1
",1.7441,0.8246484487350001,4.681090932757678
"CNC(=O)/C=C(\c1ccccc1)c1cccc2[nH]nc(OC)c12
",2.7492,0.7244628882590001,2.593348164582226
"CNC(=O)CC1CCN(C(=O)c2c(C)nc(C3CC3)nc2SC)CC1
",2.37262,0.643288416289,2.6238177913605885
"CO[C@H]1CCC[C@@H](OC(=O)CN(C)C(=O)c2cccs2)C1
",2.3209,0.7842655101620001,3.164603688896681
"O=C(CSCc1ccncc1)NC(c1ccccc1)c1ccccc1
",4.2206,0.667244245878,1.946209448234853
"COc1ccc(C[NH2+][C@@H](c2ccc(OC)cc2)C(C)C)cc1
",3.1645,0.8402013474429999,3.1463346166917234
"O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2ccccc2Cl)s1
",4.9241,0.2006290187,2.6703753941810953
"C[C@@H](Cl)c1nc2cccnc2n1[C@H](C)c1ccco1
",3.9334,0.6573719917849999,3.355914270572256
"COc1ccccc1C(=O)NNc1ncnc(Nc2ccc(Br)cc2)c1N
",3.3304,0.4366268418330001,2.1764048829169433
"COCCO[C@@H](C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cn1
",3.3483,0.644391716937,2.675352384019078
"CN(Cc1ccc(Cl)cc1)C(=O)CCNC(=O)c1ccco1
",2.7115,0.885670041443,1.930504746764921
"N#Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3N3CCCN23)cc1
",2.23298,0.754146410561,3.4869250326552272
"CCn1nccc1CNC(=O)Cn1cc2c(n1)c(C)nn2C(C)C
",1.6549200000000002,0.751561600397,2.8735526662173445
"COc1ccccc1[C@H]1[C@@H]2[C@@H](C)N=N[C@H]2C(=O)N1CCc1c[nH]c2ccccc12
",4.1416,0.6861317915880001,3.9246541582941754
"CC(C)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cccc3cccc(c23)C1=O
",4.0073,0.369614043823,2.7183234113732766
"CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCOCC1
",2.3433,0.897119213351,2.627869923739521
"CC(C)(C)CC(C)(C)[NH2+][C@H]1CCC[C@H]([NH3+])C1
",1.3177,0.739896065714,5.259726256608523
"Cc1cc(C)cc(N2C(=O)N=C([O-])/C(=C/c3cc4ccccc4[nH]3)C2=O)c1
",3.09374,0.705168404565,3.0319929658866043
"C[NH+](C)CCN(Cc1cccs1)C(=O)NCC1(C)CCCC1
",1.9845,0.7947468999089999,3.492444697137129
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.848,0.419702071711,2.766690571218918
"O=C(NNc1cnccn1)c1c[nH]nc1-c1ccccc1F
",1.7627,0.642601805233,2.7936024437252183
"Cc1nsnc1CSCC(=O)Nc1ccc(C#N)cc1
",2.5901,0.915835667462,2.472105269075648
"CCCOc1cc(S(=O)(=O)NC(C)C)ccc1Cl
",2.8155,0.870908062184,1.9486125413765298
"COc1ccccc1N1C[C@H](C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)CC1=O
",1.1892,0.743102362243,3.598236231474945
"CC[NH2+][C@H](C)c1ccnc(SCCOC)c1
",1.4644,0.585898912908,4.0441992385753815
"Fc1ccccc1[C@H]1CC(c2ccccc2)=Nc2ncnn21
",3.5311,0.707974829579,2.741610096745168
"CN(C)c1ccc(-c2noc(C(=O)NCCc3c[nH]c4ccccc34)n2)cc1
",3.2564,0.531330414912,2.264865664320782
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@H]1c1ccc(F)cc1)c1ccc(F)cc1
",2.216,0.636581650863,3.2865292987395205
"Cc1cc(C)c(NCC(=O)Nc2cccc(OCC(C)C)c2)c(C)c1
",4.69726,0.73407953936,2.0128391960428638
"CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1cccc(O)c1
",4.79502,0.537680707492,3.094648334320926
"Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccs2)cc1C
",3.89324,0.595644223665,2.460103799613181
"CC(C)Oc1ccc(CNS(=O)(=O)c2cn(C)cn2)c(C(F)(F)F)c1
",2.7046,0.8363470645990001,2.5973373440985714
"C[C@H]1CCC[C@@H]1NC(=O)c1c[nH]nc1-c1ccccc1
",2.9951,0.890348124339,3.1141346149237017
"C[C@H]1COc2ccccc2N1C(=O)[C@H](C)c1ccsc1
",3.6657,0.82057613417,3.2452480590113755
"CCc1ccccc1Oc1ccccc1C(N)=S
",3.6755,0.825633282295,1.8338661047249456
"CN(Cc1nccs1)C(=O)Cn1c(C2CCCCC2)nc2ccccc21
",4.1991,0.6513240997959999,2.4177187607187207
"O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc(F)c1
",3.75,0.7673674999410001,1.869657423120824
"[NH3+]CCn1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)nn1
",-1.1611,0.7244037980779999,3.2575677686344617
"Brc1ccc2nc(N[C@@H]3CCOc4ccccc43)sc2c1
",4.9945,0.668791585807,2.702331058597185
"CC[C@H](C)c1ccccc1OCc1cnc(NN)s1
",3.5212,0.611804470972,2.852808424700287
"CC(C)n1ccc2ccc(C(=O)NCc3nnc4ccccn34)cc21
",3.1949,0.614411751609,2.426322390022797
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1ccccn1
",3.62052,0.7770776222319999,2.0551653351040127
"CC(C)Oc1ccc(NC(=O)C(=O)N[C@H](C)c2cccc(Cl)c2)cc1
",3.9431,0.766424368518,2.3533175177983416
"C[C@H](NC(=O)N[C@@H]1CCC(C)(C)c2ccccc21)c1ccncc1
",4.2545,0.850846158467,3.0425604236471067
"CCn1c(SCC(=O)N2CCC[C@H]2C(=O)NC)nc2ccccc21
",1.8853,0.8449766673479999,2.59730058079173
"COc1ccc(CC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
",4.4197,0.5317311526899999,1.8805168089655755
"COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1N
",3.66854,0.45638857788,2.2264412724733127
"CN(C)c1ccc(CCNS(=O)(=O)c2cccc(F)c2)cc1
",2.4127,0.888511564395,1.8668181869471605
"CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)c2ccccc2O1
",0.9026,0.8637336943420001,2.902898482920177
"O=C(CSc1nnc(C2CC2)n1Cc1ccco1)c1ccc2[nH]c(=O)oc2c1
",3.2063,0.371776223423,2.642946006201125
"COc1cc(Br)cc(/C=N/NC2=N[C@H]3[NH+]=c4ccccc4=C3N=[NH+]2)c1O
",-2.1625,0.35983523147600005,4.732832868075327
"O=C(c1ccncc1Cl)N1CCC[C@@H]1c1cccc(Cl)c1
",4.3657,0.7882407620469999,2.51025438365922
"C/C=C/c1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1
",2.9154,0.629296931016,2.2537078678420386
"Cc1[nH]c2ccc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)cc2c1C
",3.77104,0.707105608892,2.6439440988445564
"CCCN(CC1CC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1
",4.0228,0.654699450008,2.724045664774012
"COc1cc(CNC(=O)NC[C@@H](O)c2ccccc2)ccn1
",1.6230000000000002,0.763423907283,2.4556308237105107
"O[C@@H](COc1ccccc1)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
",0.6643,0.784779639952,4.559720141648488
"CC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)[C@](O)(C(F)(F)F)C1
",3.78344,0.737160337294,3.1305069232743303
"CCOc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)cc1
",4.58592,0.551218324158,1.8990311755953329
"Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4nc(N(C)C)ncc4-c4ccccc4)C3)c2c1
",4.41412,0.486708123495,3.049251322795212
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",2.0473,0.5538206359000001,3.234203894378357
"CCOC(=O)C[C@H](c1c([O-])[nH]c2ccccc2c1=O)C(C)C
",2.2945,0.860564113283,3.2673787357984234
"CCN1CCN(S(=O)(=O)c2ccc(Oc3ccccc3OC)cc2)CC1
",2.8137,0.770820661516,1.8517353106694827
"CN(CC[NH+](C)C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",0.2474,0.630358522816,4.46325322020234
"CC[NH+]1CCC(N(C)S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
",2.422,0.870670985526,3.275684172254649
"Cc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)C(C)(C)C
",4.49512,0.552778740465,2.321690115256626
"Cc1cscc1-c1nc(C)c(C(=O)[O-])c(C)n1
",1.49386,0.813951443645,3.1709090567569436
"Cc1cc(CN2CCNC(=O)C[C@@H]2c2ccccc2)c(C)o1
",2.9596400000000003,0.938321702118,2.8505011533808418
"Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)n(CC(=O)N3CCc4ccccc43)c(=O)c12
",3.49872,0.465438436565,2.6145452637604034
"Cc1nc(C[NH+]2CCC[C@H](CNC(=O)c3ccccc3)C2)sc1C
",1.98484,0.8758748225149999,3.9902669158761066
"Cc1ccc(CNC(=O)N(C)C2CCS(=O)CC2)c(O[C@H](C)CC(C)C)c1
",3.86092,0.7394795165320001,3.3551533570817043
"Cn1cc(-c2nc(C[NH+]3CCC(COc4ccccn4)CC3)cs2)cn1
",1.8125,0.724037562685,3.634424094858265
"Cc1cc(C(=O)N2CCCC[C@@H]2[C@@H]2CCCC2=O)c(C)o1
",3.26034,0.8255991388089999,3.1454162051939445
"C[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1
",1.2894,0.772789586171,2.4464757765854994
"Cc1ccc(C[C@@H]2CCCN2C(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1
",4.57376,0.614607349188,2.588951495684329
"CC[NH2+][C@H](C)c1ccnc(O[C@H]2CCOC2)c1
",0.8936,0.839816153825,4.269716733587405
"COCCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OC)=C1C
",2.4997,0.8365773305320001,2.701979107629457
"Cc1ccc(C)n1-c1ccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1
",2.30274,0.716388288816,3.4693224444715334
"O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",2.1346,0.791933457528,2.3243171600472774
"COc1ccc(O)c(CNC(=O)c2cc(C)oc2C)c1
",2.54064,0.897491936832,2.0342539772096195
"CC[C@@H](C)NC(=O)C[NH+]1CCN(c2ccc(C#N)cn2)CC1
",-0.42712,0.8035164426420001,4.023707321406364
"CCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)ccc1O
",4.07238,0.70972905645,2.446622465334526
"COc1ncccc1C(=O)N1CCC(C(=O)NCc2nc(C)no2)CC1
",0.95022,0.8583290402439999,2.3224877015218723
"Cc1nccn1-c1cncc(N2CC[NH+]3CCCC[C@@H]3C2)n1
",0.22812,0.883440590696,4.647998230585579
"Cc1ccc(O[C@H](C)C(=O)NC[C@](C)(O)c2ccc(F)cc2)cc1
",2.92532,0.848042382646,2.7375139818536063
"Cc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)c(C)n1-c1cccnc1
",4.120419999999998,0.494051019896,3.043794667123014
"C[C@@H](NC(=O)NNC(=O)Nc1ccccc1)c1ccc(C(C)(C)C)cc1
",4.081,0.603214088436,2.4420402526907115
"Cc1ccccc1O[C@H](C)CNC(=O)CC(C)C
",2.92462,0.8341231889090001,2.3763062520133147
"O=C(NCC1(O)CCCCCC1)NC1CCC([NH+]2CCCCC2)CC1
",1.7509,0.586948218899,3.669777474322058
"CCc1cccc(NC(=O)C(=O)N[C@H]2CCSc3ccc(F)cc32)c1
",3.6799,0.800727950059,2.730895152166424
"CN(C(=O)NCc1ccc(Br)cc1F)C1CCS(=O)CC1
",2.6407,0.8776853605859999,2.8397544957637346
"CN(C)C(=O)c1cccc(N2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)n1
",-0.6494,0.7420204740199999,4.03448113509436
"COc1ccccc1N1CCN(C(=O)c2ccccc2SCc2ccccc2)CC1
",4.9499,0.507942565065,1.927553578192736
"C[NH+](C)CCSc1ccc(CO)cc1
",0.4155,0.706159929175,3.3361066211950963
"CN1CC[C@H]([NH+]2CC[C@H](COCc3ccccc3)C2)C1=O
",0.3387,0.8671893530920001,4.366366786230533
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2-n2nc(C)cc2C)c1
",4.42534,0.540768316336,2.2614401741906316
"CN(C[C@H](O)C1CC1)C(=O)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1
",2.0844,0.867690288952,3.306632862972488
"CC[C@@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(Cc2cccc(OC)c2)C1=O
",4.7153,0.527595843367,2.7732215146508596
"CCc1ccc([C@@H]2CCCCCN2C(=O)C2CC2)o1
",3.6957,0.808012642429,2.7043468862387474
"CC[C@@H](CO)[NH2+]Cc1ccc(-c2ccc(OC)c(Cl)c2)o1
",2.4429,0.82533297272,3.638029872577082
"CC[C@@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
",0.933,0.781708207088,2.706664179799814
"COc1cc(CCN[C@H](C(N)=O)c2ccc(F)cc2)ccc1F
",2.3321,0.823847598054,2.4729522188931927
"CCOC(=O)[C@H]1CCC[NH+](CCc2ccncc2)C1
",0.4821,0.8020824000329999,4.181634457052442
"CCOc1ccc(NC(=O)CN2C(=O)C[C@@H](C)Sc3ccccc32)cc1
",3.9413,0.836645626549,2.5411674876179458
"CCn1nc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)ccc1=O
",2.66302,0.774892997428,2.4708806867260944
"CCN(Cc1cc(-c2ccccc2)[nH]n1)C[C@H](C)C#N
",3.05828,0.865459528766,2.9929638055820518
"Cc1c(Cl)cccc1NC(=O)NCc1cn([C@@H]2C[NH2+][C@H](C(=O)[O-])C2)nn1
",-0.8116800000000001,0.655411703115,4.228570826346313
"COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1ccccc1
",2.9616,0.654532415833,2.1710321679209543
"C#CCCOc1ccc(C[NH2+][C@@H]2CCCn3nc(CC)nc32)cc1
",1.8411,0.62833274959,3.97843301776652
"CCc1cccc(S(=O)(=O)Oc2cccc(C#N)c2)c1
",2.88838,0.8043455798029999,2.0503473887980306
"CCC[C@@H](C[NH2+]C(C)C)C(=O)[O-]
",-0.8756,0.594260093535,4.840712126123723
"CCOc1ccc2c(c1)sc(=S)n2CN1C[C@H](C)O[C@@H](C)C1
",3.89769,0.7642009589800001,3.2919505535479763
"C#Cc1cccc(N/C(N)=[NH+]\CCc2nc(CC)c(C)s2)c1
",1.04512,0.445037718638,3.5241389899410995
"Cc1ccc(C(=O)N[C@@H]2[C@H]3CCC[C@H]3[C@H]2c2ccccc2)cn1
",3.70212,0.913033175955,3.3237241877031547
"COc1ccc(-c2cc(CC(=O)NCc3c(F)cccc3F)no2)cc1
",3.4873,0.716410780653,2.1414735643077343
"CCCCN(CCOC)C(=O)Nc1ccc2c(c1)CCCN2C(C)=O
",3.2661,0.809724375626,2.261354752660159
"O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCc1nc2ccccc2s1
",2.9955,0.485953659674,2.343700518051038
"CC[C@H](C)C(=O)OCc1cccc(C(=O)OC)c1
",2.5625,0.7519325458310001,2.2563957339599394
"CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O
",4.0126,0.467529325457,3.7787211661665054
"CSc1ccc(/C=N/NC(=O)CCCc2ccccc2)cc1
",3.8815,0.463187211576,1.9187526841098328
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)s2)cs1
",3.69092,0.645988039247,2.2250867202328912
"Cc1sc(NC(=O)C2CC2)c(C(=O)Nc2ccc3[nH]ncc3c2)c1C
",3.84204,0.6441726977560001,2.342544642770049
"COc1ccc(OCCn2c(C[NH+]3CCCC3)nc3ccccc32)cc1
",2.3026,0.710513104656,3.054775543409715
"Cc1ccoc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
",1.97132,0.8545750682709999,2.1867642484983083
"Cc1n[nH]c(SCC(=O)Nc2cccc(CSC(C)C)c2C)n1
",3.79394,0.72099621334,2.772232080666141
"O=C1CN(C(=O)c2cnc([C@H]3CCCO3)s2)c2ccccc2N1
",2.5935,0.916694145323,3.1280949678886003
"CC(C)NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
",0.7856,0.884083550187,2.75014142158721
"O=C(Cn1nc2ccccc2n1)N/N=C\c1cc([N+](=O)[O-])ccc1O
",1.1954,0.411721776713,2.494548527617596
"CC(C)[NH+]1CCCN(Cn2nc(N3CCCCC3)n(C3CC3)c2=S)CC1
",1.69579,0.796099962396,4.112337342087801
"COc1cc(OCC(=O)[C@H](C#N)c2ccc(F)cn2)ccc1[N+](=O)[O-]
",2.39278,0.558818534403,3.013859323818409
"CN(C)C(=O)[C@H]1CCC[NH+]1Cc1csc(CCc2ccccc2)n1
",1.5638,0.871498397543,4.128730461026608
"COc1ccc(C2(C(=O)N3CCC(n4cnc5cccnc54)CC3)CC2)cc1
",3.3352,0.6879386922480001,2.4423665190216357
"c1ccc([C@@H]2C[NH2+]C[C@H]2c2ccccc2)cc1
",2.131,0.807530335421,3.5017693146198177
"C[C@@H]1CN(C(=O)c2ccccc2C#N)C[C@@]1(O)C1CC1
",1.79128,0.897102226324,3.3635771131151677
"N#CCOc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
",2.97518,0.478096508004,2.292636350092653
"Cc1c(NC(=O)[C@H]2CN(C)CCO2)cccc1[N+](=O)[O-]
",1.17232,0.67119001882,2.7665178872898166
"COc1cc(C[NH+]2CCC(C)(C)C2)ccc1SC
",2.2319,0.842033774482,4.231632035372811
"O=C1c2cc(F)ccc2-c2cc([N+](=O)[O-])ccc21
",2.9453,0.482812146426,1.9847529644534525
"O=C(c1ccc(=O)n(Cc2cccc(Cl)c2)c1)N1CCc2ccccc21
",3.7529,0.689197619367,2.0945082586944306
"Nc1c(C(=O)Nc2ccccc2[N+](=O)[O-])sc2[nH+]c(N3CCOCC3)c3c(c12)CCCC3
",3.1735,0.454184196365,3.3053719430648334
"CCOC(=O)c1c(C)sc(C2=C3C(=O)NC(=O)N=C3N=C2c2ccc(CC)cc2)c1[O-]
",2.77402,0.7186221312759999,3.427166315409196
"CC(C)c1[nH+]ccn1CCC(=O)N1C[C@@H](C)Oc2ccccc21
",2.6298,0.867999976561,3.8389557433014776
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNc1cc(C#N)cc(Cl)n1
",3.5111,0.5156987888800001,2.581831596945221
"COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2C)cc1OC
",3.6134,0.444141163339,2.0162427634574542
"O[C@H](c1ccccc1F)c1cccc(C(F)(F)F)c1F
",4.0653,0.795644500182,2.628313738105668
"CC[C@@](C)(C#N)[C@H](O)c1cccc(Cl)c1Cl
",3.96668,0.860238634437,3.5480614214436894
"C[C@H]1CCCN(C(=O)N2CCCCC[C@@H]2C[C@@H](C)O)C1
",2.8538,0.839900725883,3.3092337504169667
"CC(C)c1ocnc1CN1CCC[C@H](c2nccs2)C1
",3.6341,0.839867979827,3.3985371686980645
"Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)s1
",2.77052,0.7081060378640001,2.289019487982502
"C[C@H]1CC[C@H](C)N(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)C1
",3.3352,0.89608436811,3.0044391777717783
"CC[C@H](C)CN(C)C(=O)NCc1cn(-c2ccccc2)nn1
",2.4548,0.890723882391,2.7718519864187723
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C1=O
",1.89818,0.764618074274,3.1987580399546225
"CC(=O)N[C@H](CC(=O)N1CCN(c2nccs2)CC1)c1cccs1
",2.1207,0.885953055616,2.8482462428023534
"CCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2CC)n1
",2.6255,0.632230484049,2.2994154167401053
"O=C(NCC[C@@H](O)C1CC1)c1cc(=O)c2ccccc2o1
",1.6838,0.8837149696250001,2.6781839794871214
"CC[C@@H]1CCC[C@]([NH3+])(c2cc(C)cc(F)c2)CC1
",3.56162,0.7585591337340001,3.842063932526832
"CSCCCCNC(=O)N[C@H](C)c1cccc(Br)c1
",3.9525,0.709771413438,2.5175433061710155
"O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12
",4.579,0.347836795074,3.568043384189848
"COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccco1
",1.557,0.6236305114,3.4619977802340856
"O=C1C[C@@H]([C@@H]2COc3ccccc3C2=O)C2=CC3=CN=NC3=C[C@@H]2N1
",2.5562,0.855759433224,4.6403450492482365
"Cc1c(F)cc(N)cc1S(=O)(=O)[N-][C@@H](C)c1ccccn1
",2.93492,0.871746686053,3.6909207804203534
"COc1ccc(CNC(=O)c2cc(-c3csc(C)n3)cn2C)cc1F
",3.53472,0.7403619391740001,2.314694093319499
"Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CN1CCOCC1
",-0.26518,0.680656315704,3.368694468372939
"COc1cccc(N(C)C[C@@H]2[C@@H](O)C(C)(C)OC2(C)C)c1
",2.6959,0.922520847332,3.5783683797143397
"C[C@@H](CCO)N(Cc1ccccc1)c1ncccc1C#N
",2.73078,0.879689723207,2.9442920759669136
"CC(C)(C)OC(=O)Nc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)cc1
",3.4672,0.691548538864,3.629519751942791
"C[C@H]1CN(C)c2ccccc2N(C(=O)c2nc(C3CC3)n3ccccc23)C1
",3.9444,0.671273687568,3.1476875742159223
"[NH3+][C@H]1CCC[C@@H]1C[C@@H]1Cc2ccccc2S1
",2.5041,0.835288001963,4.3640024076944135
"c1ccc2c(c1)CCN[C@@H]2Cc1nc2ccccc2s1
",3.7258,0.7515071392229999,2.74094425092618
"Nc1ccccc1N(CCO)C(=O)NC1CCCC1
",1.7197,0.7293030848950001,2.2719181742937486
"C/C(=C\c1cccc(Br)c1)C[NH2+]C(C)C
",2.8242,0.859392470636,3.3625218617682684
"O=C(c1ccccc1O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1cccc(Cl)c1
",2.9335,0.868809848661,3.1023643824588536
"COCCNC(=O)N(C)C[C@H]1CC[NH+](Cc2ccccc2)C1
",0.3792,0.731302706128,4.045220918666729
"COc1ccc([C@H]([NH2+][C@@H]2CCN(C(=O)c3ccccc3)C2)C(C)C)cc1
",2.8704,0.861291142239,3.4935181706347525
"CCNC(=O)C1(Cc2ccccc2-c2ccccc2)CC[NH+](Cc2cccnc2)CC1
",3.2925,0.612536067873,3.2497158760453395
"O=C(CN(C[C@@H]1CCCO1)C(=O)c1cc2ccccc2s1)N1CCCC1
",3.1449,0.799101218577,2.761948349856704
"CCSCc1ccc(C(=O)Nc2cc(F)ccc2OC)cc1
",4.3397,0.824540912256,1.8109655408095868
"Cc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc(-c5cccc(Cl)c5)s4)CC3)nc2n1
",4.08104,0.436237809771,2.5730443510915886
"CC1(C)CCC[NH+]1Cc1cccc(OC[C@H](O)CN2CCOCC2)c1
",0.7158,0.774546792612,4.014257588865405
"COP(=O)(OC)c1nc(-c2ccc(C)cc2)oc1NCc1ccco1
",3.96632,0.614544452557,2.762567162503835
"COCCCN1CC2(CCC1=O)CC[NH+](Cc1cc(C)ccc1C)CC2
",2.12744,0.7927155096490001,3.987198048948508
"C[C@H]1C[C@@H](OC(=O)c2ccc(NC(=O)C3CC3)cc2)C(=O)O1
",1.8959,0.864345612247,2.8541169734316365
"CCS[C@H]1CCCC[C@H]1NC(=O)Nc1cnccc1C
",3.57582,0.870080082217,3.2320261966631967
"CC[C@H](C)[C@@H](C)[NH2+][C@@H]1CCCn2nc(C)nc21
",1.41942,0.869549792025,4.746639663122808
"O=C1C[C@H](c2ccsc2)[C@@H](c2cccc(Br)c2)C(=O)N1
",3.4245,0.826609371524,3.271329840387893
"CC[C@H]1CCCN(C(=O)Nc2cccc(N3CCCC3=O)c2)C1
",3.4673,0.908251212255,2.5381456410959893
"CCOc1cccc([C@H]2CC[C@@H](Br)C2)c1
",4.1163,0.721589608613,2.8648652317789067
"C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(F)cc2OC(F)F)C1
",3.0605,0.815524504277,3.016493002832628
"COc1ccc(C(=O)NCc2cccc(Cl)c2)cc1OC1CCN(C(C)=O)CC1
",3.6683,0.758723144604,2.0555397808082803
"CCC(CC)(CCO)CNc1cncc(Br)c1
",3.4448,0.793536154922,2.8942652725115887
"CN(Cc1cnn(C)c1)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",2.6193,0.62979179117,2.386669102066941
"CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1OC
",2.4817,0.730534328818,2.0524185382326965
"CC(=O)C1=CC(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)=NC1
",2.4013,0.610089605447,2.825412212274042
"COC(=O)c1ccccc1NC(=O)CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
",3.4256,0.7216488824799999,3.525335184284885
"O[C@@H](Cn1cccn1)C[NH+](CC1CCCCC1)C1CC1
",0.8716,0.7891265615080001,4.349170954446248
"CC[C@@](C)(CC(=O)OC)NS(=O)(=O)c1cc(C)c(F)cc1F
",2.28332,0.811229504061,3.0912758208186664
"C[C@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1
",4.9861,0.527833282306,2.8466721586026047
"CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1nccs1
",3.0825,0.8539753189270001,2.6263797742783237
"Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.1745400000000004,0.531597485114,2.3643020875817413
"CC[C@](C)([C@H](O)COC(C)C)N1CCOCC1
",1.2732,0.7739503159209999,3.68221674723835
"CC(C)(CC(=O)[O-])CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
",2.1546,0.778827304685,2.7465044894636605
"CCCOc1ncnc(N2CCC[C@H]([NH+](C)C)C2)c1N
",-0.0391,0.8154199141419999,3.964728481695412
"Cc1ccn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2c1
",2.87482,0.770243316805,2.1760040414482127
"CC(=S)Nc1ccc(C#N)cc1
",2.31748,0.667839905286,2.0736786243449004
"CONC(=O)c1ccc(C(=O)NOC)s1
",0.3305,0.7473633448379999,2.6100070400046675
"CC(C)C[C@H](C[NH3+])C(=O)Nc1cc2c(cc1Cl)NC(=O)C2
",1.6773,0.778856761637,3.4632341407442415
"Cc1ccc2nc([C@H](C)Cl)n([C@@H](C)C[NH+]3CCCC3)c2c1
",2.88422,0.855405284664,4.500593258648964
"Cc1noc(C)c1C[NH+](C)CCC(=O)N[C@@H]1CCCc2ccccc21
",1.89004,0.848010205869,3.889724219417952
"O=C1CCCN1c1ccc(Cl)c(/C([O-])=N/S(=O)(=O)CCCF)c1
",1.2631,0.569802168884,3.184618893852954
"COC(=O)[C@@H]1C[C@H]1C(=O)Nc1cccc(F)c1C
",1.88172,0.8396593945199999,2.805411888570788
"CC[C@@H]([NH3+])[C@H](c1cc(Br)cs1)N(CC)CC(C)(C)O
",2.665,0.791355456059,4.364455296213281
"N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
",1.73648,0.7707063892980001,1.9697032405103376
"Cc1cnc(C(=O)Nc2cc(C#N)ccc2Cl)cn1
",2.5624,0.909190907114,2.1403116430891043
"Cc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2C)c1C
",5.20284,0.622044078409,2.7814899408404
"CC[C@H]1CC[C@@H](C[NH3+])[C@H](n2nc(C)cc2C)C1
",2.10924,0.861481425756,4.192466504366672
"COc1ccc(C[NH2+][C@H](C)CC[NH3+])cc1
",-0.2209,0.692202647741,4.205162563349648
"C[C@H]([NH2+]Cc1ccccc1C1CC1)C1CCCCC1
",3.5962,0.810088112343,3.4520046018564643
"CCOCCC(=O)Nc1ccc2oc(=O)n(C)c2c1
",1.4966,0.838431583518,2.1954977098525283
"Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1CC(=O)Nc1ccc(F)cc1
",3.92342,0.630663436959,2.0831140535384023
"Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5C)n4ccn3n2)cc1
",4.39164,0.402375836288,2.402965242063935
"CCCN1CCO[C@@H](c2ccc(C)cc2C)C1
",3.0867400000000003,0.785439816536,2.577064845067607
"O=C(Nc1cccc2cnccc12)N[C@H](CO)Cc1ccccc1
",2.9599,0.669764373356,2.4528499408434428
"C[C@H](Sc1ncc2ccccn12)C(=O)Nc1cccc2ncccc12
",4.0018,0.546367798054,2.72557580340791
"CCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C
",3.3979,0.798400824949,2.0749859508431663
"O=C(NCCOc1ccccc1)N1CCN(c2nccs2)CC1
",2.0537,0.8555313070370001,2.0522544788561863
"Cc1cccc([C@H](C)CNC(=O)C2C[C@@H](C)O[C@H](C)C2)c1
",3.41832,0.903290978437,3.2275489665149184
"COc1ccc([C@@H](NC(=O)N(C)CCS(C)(=O)=O)C2CC2)cc1
",1.8323,0.827102705052,2.7659066156053513
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc2ncccc12
",2.81642,0.708496507677,2.0838706675823944
"CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)Cc2cccnc2)C1
",3.2836,0.64274892396,2.9986702723723666
"Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
",4.0025,0.487922838555,2.5510594510702407
"CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1
",2.3864,0.921498429067,1.6892767922046037
"COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)n2)cc1
",4.2616,0.53440392264,2.6736027285323622
"CC(C)N(Cc1cccc(Cl)c1)C(=O)/C=C/c1ccc(OCC#N)cc1
",4.69278,0.6363105737210001,2.2799019868293104
"O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1O
",1.5279,0.503655494116,4.036766402501504
"COCCO[C@H](C)C(=O)N1CCC[C@@H]1c1cccc(F)c1
",2.5407,0.755739248194,2.870279047436448
"O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2nc1Cl
",4.4716,0.688361049505,1.787173906637307
"O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
",2.7910000000000004,0.5714427661770001,3.0173062245366697
"O=C(CCC(F)(F)F)NCCCn1nc2ccccn2c1=O
",1.3448,0.826929546958,2.4438782121678417
"c1cc(C[NH+]2CCC3(CCCCC3)C2)n[nH]1
",1.1488,0.779657777783,5.349363271033203
"CCn1nc(C)cc1C[C@@H](CCl)c1ccccc1C
",4.0849400000000005,0.72449404052,2.9769221160403934
"C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(C[C@@H](O)c2cccc(C(F)(F)F)c2)C1=O
",3.6947,0.72385357874,3.2066035550284377
"CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(C)c2)N1
",4.0058,0.753053826028,3.0659756611328746
"COc1cccc(C[C@H]2CCCN2Cc2ccn(-c3ccccc3)n2)c1
",4.088,0.647694858708,2.5959159769664364
"CN(C)/C=N/NC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O
",3.9252,0.32991087865,2.7898597470239044
"NC(=O)c1c(F)cc(Br)cc1NC[C@@H]1CCO[C@@H]1c1ccccc1
",3.8768,0.78449596749,3.2630013738733514
"COc1ccc(COCCCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1
",3.4965,0.7059548116140001,2.7103287292128933
"O=S(=O)(CC[NH2+][C@H]1CCOc2c(F)cccc21)NCC1CCC1
",0.9322,0.78514397214,3.8839898261417125
"CC(C)N1CC[C@@H](N[C@H](C)c2cc(F)cc(F)c2)C1=O
",2.6247,0.917540260435,3.219688814746867
"COC[C@@H](C)NC(=O)CSc1cccc(N)c1
",1.5119999999999998,0.602138088585,2.5250092599612253
"CCC(=O)c1ccc(OCC(C)(C)C(=O)OC)cc1
",2.8573,0.581010435011,2.0727855951082272
"C#CCN(C(=O)Nc1ccn(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1
",1.5265,0.84815041093,3.1356689333148537
"CCCC[C@@H](C)[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.4131,0.7260854481640001,5.576786319569597
"Brc1ccccc1-c1csc(-c2ccncn2)n1
",4.0296,0.690165644617,2.244984947036908
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1cnn(C)c1C)SCC(O)=N2
",2.01724,0.838619261594,4.252199303690887
"CCC[C@H]1CN(Cc2cc[nH]n2)CCO1
",1.4106,0.8233285544419999,3.4416005253876114
"O=C(NCc1cccnc1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1
",3.3077,0.554765678227,2.242485968677672
"CCN[C@H](Cc1ccccc1F)C[NH+](C)C
",0.4908,0.7348264788330001,3.6449134343795775
"NNC(=O)[C@H]1CCC[NH+](Cc2ccccc2F)C1
",-0.3895,0.404148186693,4.31218874700647
"Cc1ccc(C(N)=O)cc1NC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",0.37722,0.7532248774060001,4.849626786732083
"C=CCOc1cccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1
",4.8106,0.596602723033,2.380341791152251
"CCNC(=O)c1ccc(NC(=O)Cc2ccon2)c(C)c1
",1.91392,0.884759331787,2.162345054591229
"COc1ccc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(OC)c1
",4.2155,0.561253644228,2.311118425185473
"CCN(c1ccc([C@@H](C)[NH3+])cc1)C1CC1
",1.9782,0.804553558874,3.3104376906613613
"CCC(CC)[NH+](C)Cc1nnc(-c2cccc(Cl)c2)o1
",2.5933,0.888079322436,3.812158701475632
"CCOC(=O)[C@]1([NH2+]C(C)C)CCC[C@@H](SC(C)C)C1
",2.3443,0.763801489178,4.571660273588847
"CCn1nc(C)cc1C(=O)Nc1ccc(C(=O)NC(C)C)c(C)c1
",2.91034,0.878353072662,2.116925821741498
"O=C([O-])/C(=C\c1ccc(OC(F)F)cc1)Sc1nnc(-c2ccc(F)cc2)o1
",3.3602,0.430037906502,2.79323402957016
"N#CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4Cl)ccc3[nH+]2)CC1
",2.10058,0.488621586512,4.219647438576861
"O=C(Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1)c1cccnc1
",4.2798,0.689326765428,2.2221685747027458
"CC[C@@H](C)N(C)C(=O)c1ccc(C(N)=S)cc1
",2.1913,0.835745533649,2.4565665758368382
"CSCc1ccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)cc1
",2.8369,0.8364340795209999,1.9988590279251977
"O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCc1ccc(Cl)cc1
",2.6911,0.544783821979,2.144546849232068
"CC(=O)NCCNC(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",2.3226,0.8397018706489999,2.5109670303345784
"COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)C1CCCCC1)CC2
",4.9081199999999985,0.574854719635,2.9346505392345232
"CCC[C@H](NC(=O)c1ccc(O)c(Cl)c1)C(=O)N1CCc2sccc2C1
",3.5905,0.7961204136200001,2.7938027395189517
"CCOC(=O)C[C@H](C)Nc1snc(Cl)c1C#N
",2.42178,0.834081320697,3.3617897196495465
"FC(F)(F)c1cccc(-c2noc(CSC[C@@H]3CCCO3)n2)c1
",4.1676,0.78303901686,2.8871001865505352
"COc1ccc(C[C@H]([NH3+])Cc2ccc(O)cc2)cn1
",1.1915,0.857524239298,3.1269058605977227
"CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)nc1C(F)(F)F
",3.11118,0.6815856265479999,2.4028326839244
"COCc1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCOCC3)C2)o1
",0.8288,0.8303510236020001,3.27655374271156
"O=S(=O)(NC[C@@](O)(Cc1ccccc1)c1cccs1)c1ccccc1Cl
",3.8103,0.606266418836,2.8580891092395664
"O=C(Nc1ccc(Cl)cc1)OCCOCc1c(F)cccc1Cl
",4.8978,0.715442345614,1.9682690037430657
"CC(C)c1nc(CS(=O)(=O)[C@@H](C)C(=O)NCc2cccs2)cs1
",2.9477,0.80311499871,3.049262624112973
"Cc1ccc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)cc1C
",4.70204,0.760775524612,2.215661084533004
"Cc1cc(C)n(CCCOc2ccc(S(C)(=O)=O)cc2)n1
",2.3725400000000003,0.7692430437190001,1.9784139122093567
"O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccc(O)cc1
",2.4656,0.557627756835,2.410467212698288
"CC(=O)Nc1cccc2c1CCN(CC(=O)N(C1CC1)[C@H](C)C1CC1)C2
",2.7926,0.848413407568,2.9915364065368646
"COc1ccc(CCC(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1
",1.4705,0.842335912833,1.9852452425573013
"Cl[C@H]1CCC[C@@H]1C[NH2+]Cc1nccs1
",1.614,0.7913466088400001,4.690822960894971
"CCc1ccc(C(C)(C)CNC(=O)N(C)C(C)C)cc1
",3.5764,0.854237863812,2.238012457220176
"NC(=O)[C@@H](OC(=O)c1cccc2ncccc12)c1ccccc1
",2.6182,0.7488271286720001,2.3682743124246617
"CC1(C)OC(C)(C)[C@@H](CN2CCC[C@H](C(F)(F)F)C2)C1=O
",3.0334,0.776463691442,3.839499064030024
"CCOC[C@H]1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
",1.6741,0.587406229814,2.907258099078666
"CCOC(=O)c1c(NC(=O)CSc2nc(C)ccc2C#N)sc2c1CCC2
",3.7194,0.569235621854,2.452128795846118
"CC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(OC)cc1C[NH3+]
",1.1191,0.796339719545,3.303660609618662
"CC(=O)N[C@@H](c1ccc(F)cc1)c1ccc(Br)cc1
",3.8137,0.886473403759,2.218429808348086
"C[C@H]1c2cccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)c2O[C@@H]1C
",2.7069,0.822209770488,3.117499786667602
"O=C(c1ccccc1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
",4.0781,0.412285196063,1.7032820882162591
"C[C@@H](c1ccncc1)[C@@H](O)C1CCC(C(C)(C)C)CC1
",4.3985,0.848907801358,3.2751983718564244
"COc1ccc([C@@H](CNC(=O)[C@@H]2CC=CCC2)[NH+](C)C)cc1
",1.3533,0.7877605448299999,3.85158752625269
"Cc1ccc([C@H]2CCCCN2C(=O)[C@@H]2CCO[C@@H]2C)o1
",3.06662,0.824187877509,3.5943316538293453
"COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1
",5.22618,0.5067329466089999,3.7891898489579336
"Cc1ccc2ncn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
",1.28252,0.6908822854100001,2.2222848523549708
"N#CC1(C(=O)OCc2ccc(Cl)cc2Cl)CCCC1
",4.12058,0.7586761086830001,2.450436751942515
"O=C(Cc1cccc(F)c1F)N1CCC[C@@H]2CCCC[C@@H]21
",3.6885,0.791773381546,2.8548292038901635
"CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1C
",3.51244,0.452080244669,2.522828639543734
"N#Cc1cc(N)ncc1-c1ccc(Cl)cc1Cl
",3.5092800000000004,0.837196647621,2.3176878584363005
"c1c[nH]c([C@H]2CCCC[NH2+]2)n1
",0.1981,0.607745972321,4.864964945678127
"O=C([O-])CCC[NH2+][C@H]1CCOC2(CCOCC2)C1
",-1.1919,0.6624314582949999,5.282829260138325
"O=C(Nc1ccc(F)cc1OCC(F)F)C(=O)N1CCC[C@H](CO)C1
",1.639,0.789435614322,2.923887417463895
"COC(=O)c1cn(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)n1
",4.28736,0.438485464169,2.564679160943321
"CC(C)COC1CCN(Cc2nc3ccccc3n2C(F)F)CC1
",4.0684,0.766609985463,2.4424855189221457
"Cn1cccc1C(=O)N1CCC(c2nnc(C[NH+](C)CCO)n2C)CC1
",-0.8196,0.7374761631910001,3.9283414118055697
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C[C@@H](C)c1ccccc1
",3.4386,0.7799122540919999,2.580017538658945
"CC[NH2+][C@H]1[C@@H](C[NH+]2CCC(C)(C)CC2)CCCC1(C)C
",1.4695,0.786888631827,5.560906343884397
"CN1C(=O)C(=Cc2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
",1.4505,0.410774369848,2.6365575619519888
"O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(I)cn1
",2.3927,0.486863908504,2.224013251733881
"O=S(=O)(c1ccc(N2CC[NH2+]CC2)cc1)N1CCCC1
",-0.1455,0.870937101113,2.9633348935346757
"CCN(Cc1ccc(OC)cc1)C(=O)C=C1CN(C(=O)OC(C)(C)C)C1
",3.2208,0.7450247979100001,2.461757181771352
"CCC(CC)C1=CC(=O)CC(C)(C)C1
",3.7381,0.6493733317729999,3.0640377582493112
"O=C(CNC(=O)c1cc2ccccc2o1)Nc1ccon1
",1.7893,0.766689818503,2.228596457758776
"C[C@H]1CN(C[C@H]2C=C[C@@H]([NH3+])C2)CCO1
",-0.1063,0.647081518356,4.641338265992394
"CO[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1
",3.1853,0.704728154859,2.674435459242288
"CCc1noc(CC)c1CC(=O)N1CCC[C@H]1c1cccc(N(C)C)c1
",3.7716,0.767882764533,3.1154507900985102
"COCc1cc(C(=O)Nc2ccc(Br)nc2C)ccc1F
",3.69032,0.8298653063089999,2.2309749201669185
"C[C@H]1C[C@H]([NH3+])CN(C(=O)c2cc3c(s2)CCC3)C1
",1.3293,0.827044688598,3.8194367108073752
"COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC1
",2.0027,0.851168069421,2.0035931646706833
"Cc1noc(C)c1C[C@@H](C)C(=O)N[C@@H](C#N)C(C)(C)C
",2.52452,0.915380591759,3.65701090547665
"CC[NH+]1CCC(CCNC(=O)NCc2cn3cc(Cl)ccc3n2)CC1
",1.4918,0.7339635545550001,3.5894877746381804
"O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1)C1(c2ccccc2F)CC1
",3.5306,0.883662240342,2.8293740777697423
"O=C([O-])Cc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1
",-0.0683,0.7779074190109999,3.049802522426459
"C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(Br)s1
",3.1908,0.646722590768,2.9226110434907286
"CC(C)N(C)C(=O)C1CCN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1
",1.4739,0.576407100155,3.3409595955543683
"CC1(C)Cc2nc([C@@H]3CSCCO3)ncc2[C@@H]([NH3+])C1
",1.5365,0.8552240615800001,4.691011706469691
"CCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2c3ccccc3ccc21
",3.9494,0.4811399888,2.38381351439177
"CCC[C@H](O)c1ccn(CC[NH+]2CCCC2)c1
",1.0003,0.770069024766,4.744657564847827
"COc1ccc([C@@H](CNC(=O)c2cc(C3CC3)on2)N2CCOCC2)cc1
",2.3639,0.805846746144,2.797311872994067
"CCN(C[C@H]1CCCO1)C(=O)Nc1ccc2c3c(cccc13)CC2
",3.9712,0.892337670929,2.785183347436849
"CCCN(CCO)C(=O)c1cc(C(F)(F)F)ccc1F
",2.689,0.844361924014,2.1602702220968077
"CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC[C@@H]1C
",4.8228,0.8213678838699999,2.6080889977393458
"COc1c(C[NH2+]CCCn2cnc3ccccc32)c(C)nn1C
",1.24052,0.675472017855,3.303070542204603
"CCN(Cc1ccc(C[NH+](C)C)cc1)C(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1
",1.262,0.79576315683,3.7284336692168103
"CCc1ccc([C@H](COC)NC(=O)C2[C@H]3CCCC[C@@H]23)o1
",3.0819,0.865333062189,3.7292674725897337
"CCCN(CC(F)F)C(=O)N[C@H]1CCC[C@H](C2CC2)C1
",3.6419,0.7739810838590001,3.3055894208074736
"Cc1ncsc1CN[C@@H]1CCCc2ccc(F)cc21
",3.75782,0.8960117209790001,2.8684899165417783
"Cc1ccc(Cl)cc1NC(=O)C[NH2+]Cc1ccncc1
",1.7455200000000002,0.8878697393070001,2.9083732852699797
"CC(=O)Nc1cccc([C@H](C)[NH2+]Cc2ccnn2C)c1
",1.2031,0.870118266561,3.5756663937833237
"CC(C)c1cc(NCCC[NH+](C)C)n2c(nc3ccccc32)c1C#N
",2.42908,0.679803512824,3.4052943130997204
"COc1ccc(CCCNc2ncnc3nc(N)ccc23)cc1
",2.6603,0.678284664136,2.192696144960056
"C[C@H]1CCCC[C@@H]1NC(=O)Cn1nc(-c2cccs2)cc(N)c1=O
",2.2489,0.8903490643649999,3.1387687946878327
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1c(C)cc(C)cc1C
",2.75506,0.886551465922,4.470771247682027
"NC(=O)[C@H](NNC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1
",2.5935,0.718451350931,2.579229657080006
"Cc1ccc2ccc([C@@H](Nc3cc(C)c(Br)cn3)c3ccccn3)c(O)c2n1
",5.31124,0.438988966357,3.0843723463512522
"CCCCCCSc1ncnc2c1cnn2C
",3.0357,0.443846813742,2.3387337717934606
"CN/N=C/c1ccccc1F
",1.379,0.5074966543980001,2.2284132395230363
"COc1ccccc1CC(=O)N1CCC(NC(=O)[C@H]2CCO[C@H]2C)CC1
",1.7699,0.8753566131880001,3.0790335552501364
"O=C([O-])[C@H](Cc1cccc(O)c1)Cc1cccc(F)c1
",1.6826,0.908617524154,2.8002051300470594
"O=C(Nc1cc(Cl)ccc1Cl)N1CCC[C@H](CO)C1
",3.2296,0.867279623911,2.400815004284224
"CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
",3.854,0.602673979067,2.3395421220441115
"CCOc1ccc(NC(=O)CN2c3ccccc3C[C@H]2C)cc1S(=O)(=O)N1CCCC1
",3.2595,0.6990413157800001,2.6877329982979816
"O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
",3.7706,0.399476151282,2.1325468849149445
"Cc1n[nH]c2ncc(NC(=O)N3CC[C@@H](C)[C@H]3c3cccc(F)c3)cc12
",4.02042,0.704511072782,3.438981164397747
"O=C(C=C1CCSCC1)NNC(=O)CN1CCCc2ccccc21
",2.04,0.653130021106,2.84209104574826
"O=C(CCC(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl
",4.2727,0.768177865837,1.730229064382787
"[NH3+][C@H]1CCN(Cc2cc(=O)c3cc(F)ccc3[nH]2)C1
",0.4834,0.843615740698,3.464446886238748
"CCn1c([C@@H](C)[NH2+]CCn2cnnc2C2CC2)nc2ccccc21
",1.8497,0.725587882419,3.761139219390982
"Cn1ncc2c1C[C@H](c1ccco1)C[C@@H]2[NH3+]
",1.0261,0.7874748501659999,4.277125062150807
"COc1ccc(Br)cc1[C@H](O)[C@@H]1CCCc2cccnc21
",4.0062,0.879236720175,3.1641615115824706
"CCC[NH2+]CC(=O)N1CCC(CC(=O)[O-])CC1
",-1.6616,0.600700901894,3.8929912954248453
"Fc1cccc(Cl)c1COc1cccnc1F
",3.5922,0.7626862681100001,2.0633079279944013
"CC1(C)CCC(CNC(=O)C[C@@H](NC(N)=O)c2cccs2)CC1
",3.1802,0.7338763014499999,2.9689603919701164
"CC(C)Cn1c(C[C@H]2CCN(C(=O)C(C)(C)C)C2)nc2cccnc21
",3.5244,0.834247972913,2.9828017987347977
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCC[C@H](C)C2)c1
",2.4755,0.8979744430490001,2.4355219647723128
"C[C@H]1CC([NH+]2CCC(c3nc(C(F)(F)F)c[nH]3)CC2)C[C@H](C)O1
",2.1468,0.8744547450299999,5.103218241047212
"CC[C@H](C)C[NH+](CC)Cc1cnc(N2CC[NH+](C)CC2)nc1
",-0.7378,0.72823506805,5.327355268188176
"COc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
",4.8958,0.500599375216,3.5671829073386565
"Cc1cc(C[NH2+][C@@H](C)c2ccc(F)cc2OC(F)F)c(C)o1
",3.4615400000000003,0.867581495132,3.805673351183039
"Cc1cc(C)cc(C(=O)Nc2cccc(Cl)c2F)c1
",4.3482400000000005,0.832261168258,1.7684424346487757
"CC(C)(C)NC(=O)CNc1ccc(Br)cc1C(=O)c1ccccc1
",4.0067,0.73332539073,2.0132572795144927
"Cc1csc(S(=O)(=O)CC(=O)NCc2ccccc2C)n1
",1.85004,0.916473029917,2.352231418840658
"N#Cc1ccccc1CS(=O)(=O)Cc1ccc(F)c(F)c1
",2.95148,0.864172241069,2.1750985275939723
"O=C(CN1C(=O)CSc2ccccc21)Oc1ccc2[nH]ccc2c1
",3.2122,0.5793490249319999,2.392731924869139
"O=S(=O)(N1CCCC1)N1CCN(Cc2nnsc2Cl)CC1
",0.6497,0.810677363915,2.550343620432169
"CC[NH+]1CC[C@H](CNCc2ccc(C(=O)[O-])cn2)C1
",-1.5406,0.691385156797,4.777845039803023
"CN/N=C1\C(=O)Nc2c1ccc(C)c2C
",1.17904,0.681627179006,2.9476505672091697
"C[C@H]1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c23)C1
",3.11828,0.614428851977,3.1527151657492034
"CC1(C)CN(C(=O)Cc2csc(-c3cnccn3)n2)CCO1
",1.78,0.868948982922,2.678947533010932
"C[C@@H]1c2ccccc2O[C@@H]1C(=O)OC[C@H](C#N)Cc1ccccc1
",3.47678,0.7738594436540001,3.4874081765979668
"C[NH+]1CCN(c2cc(CNC(=O)NC[C@H]3CC[NH+](C4CC4)C3)cc[nH+]2)CC1
",-2.2982,0.479086788849,5.894384385532701
"COc1ccc(Cl)c(NNC(=O)c2cccc(C)c2C)c1
",3.72234,0.822418196352,1.915514177461347
"CSC[C@H](C)N(C)C(=O)Nc1cccc(OC(F)(F)F)c1
",3.8004,0.869106862536,2.9088521858570235
"O=C(Nc1ccc2nc(C3CC3)oc2c1)c1cc(Cl)c(Cl)[nH]1
",4.5924,0.7021883421940001,2.518588865871621
"CCOC(=O)Cc1nc(-c2cnc3ccccc3n2)cs1
",2.8589,0.687908036572,2.2325210479227118
"CCS(=O)(=O)N1CCC(NC(=O)[C@@H](C)n2cccn2)CC1
",0.3744,0.8698481647380001,2.8763450998395914
"Cc1nc(C[C@@H](O)[C@@H]2CN(C(C)C)CCO2)sc1C
",1.7725400000000002,0.921838623586,3.6199981956215637
"COc1cccc([C@@H](CO)NC(=O)c2ccc(C)c(F)c2)c1
",2.60612,0.889878156661,2.304168924953529
"CCCc1nc(CSc2ccc(OC)c(OC)c2)no1
",3.3316,0.7167665449099999,2.183276928994676
"Nc1c[nH]nc1-c1nnc2n1CCCCC2
",0.9768,0.757346850306,3.0687265440881037
"O=C(CSc1ncccn1)Nc1cccc(Br)c1
",2.9699,0.687133400524,1.9215923490688385
"C[C@@H](Sc1ncn[nH]1)C(=O)NCCc1ccccc1
",1.6442,0.793594087671,2.5241687976606593
"C[C@@H]1CCCC[C@@H]1[NH2+]CC(C)(C)S(C)(=O)=O
",0.9517,0.816963118151,4.533568014850282
"CCc1ccc([C@H](C[NH+]2C[C@@H](C)[C@H](C)C2)NC)cc1
",1.6802,0.8309995929100001,4.4114539242601865
"CCCCN(C)C(=O)C1CCN(C(=O)Nc2ccccc2COC)CC1
",3.3354,0.7953699167280001,2.162038973130679
"CN(C)C(=O)c1cccc(NC(=O)C[NH+]2CCCC[C@@H]2C(N)=O)c1
",-0.7504,0.691157735402,3.99926153430116
"c1ccc(CC[NH+]2CCC([C@@H]3CCN(c4ncccn4)C3)CC2)cc1
",1.8405,0.909872177933,3.7359856917113854
"CC(C)COC(=O)N1CCC([NH2+]CCc2nnc3ccccn23)CC1
",1.0922,0.860727880105,3.3583666207920273
"COc1cccc(-c2c(C(C)=O)c(C)nc3c2C(=O)c2ccccc2-3)c1
",4.47962,0.492367028985,2.240833072182312
"CN(C[C@H](O)COc1ccccc1C(F)(F)F)C(=O)c1cnccn1
",2.0073,0.862242650063,2.826370360607708
"CC(=O)Nc1ccc(Cl)cc1NC(=O)c1cnc([C@H]2CCCO2)s1
",3.8587,0.834215639487,2.9236035219682015
"O=C(Cc1ccc2c(c1)OCO2)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
",3.5697,0.63827173081,2.2469066065763577
"COc1cccc(F)c1[C@H](C)NC(=O)NCC[NH+]1CCC(OC)CC1
",0.8882,0.691822490104,3.9783312301729237
"Cc1cc(C)n(Cc2ccc(C(=O)N(C)[C@@H]3CCc4ccccc4C3)cc2)n1
",4.17774,0.661205071809,2.6569536925050983
"C[C@@H]1SCCC[C@H]1[NH2+]CC[C@@H](C)c1ccccc1
",3.0277,0.855142981059,4.355570976114654
"CCN(C(=O)COc1ccccc1)c1nc(-c2ccc(C)cc2)cs1
",4.55042,0.624731293478,2.00786854386895
"CCOc1cc(C)ccc1NC(=O)C(=O)Nc1cn[nH]c1
",1.69402,0.751873362661,2.226952616520826
"CCN[C@]1(C#N)CCC[C@H](Oc2ccc3c(c2)CCC3)C1
",3.36858,0.904100547944,3.431123491405927
"Cc1ccc([C@@H](C)CNC(=O)N(C)Cc2nnc(C)n2C)cc1
",2.37704,0.921749722419,2.792440646090995
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N[C@H]1CCCc2c1cnn2C
",3.52212,0.752567141069,2.7996259558343035
"CC(=O)c1ccccc1NCCCOc1ccc(C#N)cc1
",3.641880000000001,0.608864960533,1.8743958846592859
"Cc1cc(C)nc([C@H]2CCN(C(=O)c3noc4c3CCCC4)C2)n1
",2.5899400000000004,0.8458080854699999,3.1176783498257645
"CC(C)C1=NO[C@@H]([C@@H]2CCC[NH+]2Cc2ncc[nH]2)N1
",-0.1276,0.731926254121,5.625132008440159
"COc1ccc(/C=N/NC(=O)c2ccccc2)cc1
",2.4591,0.672373157447,1.556339013454588
"CNC(=O)c1ccc(CNC(=O)Cc2ccc(NC(=O)C3CC3)cc2)cc1
",2.2536,0.704843075001,1.7975919537408558
"COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
",2.0935,0.867317818815,1.7361852515424658
"Cc1cc2n([nH+]1)C[C@@H](C[NH2+][C@H]1CCCc3ccccc31)CN2
",1.29332,0.8913501792649999,5.117781189165461
"Cc1cc([C@@H]2CCCN(C(=O)c3c[nH]c(C(C)C)n3)C2)n[nH]1
",2.58442,0.912094082481,3.5037753114808057
"COc1ccc(/C=C2/CSC/C(=C/c3ccc(OC)cc3)C2=O)cc1
",4.4867,0.726808450126,2.337233928484334
"COc1ccccc1-c1nc(-c2ccc(S(N)(=O)=O)cc2)cs1
",3.1331,0.776128400229,1.9278978794827104
"COc1ccc(Cl)cc1C/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",2.1185,0.688238005028,3.2870264341098343
"Cn1ncnc1CCNC(=O)c1ccc(Oc2ccc(F)cc2F)cc1
",2.8581,0.730232188248,2.1537816724158443
"Cc1nn(CC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)c(C)c1[N+](=O)[O-]
",3.09328,0.386633276174,2.5253023119788693
"CC[C@@H](C)NS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
",3.0182,0.8685804496680001,2.556627706751568
"Cc1ccc(N2C[C@H](C(=O)NCC(=O)N3CCCCC3)CCC2=O)cc1C
",2.1751400000000003,0.8847086200319999,2.5863705307330878
"Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1
",3.79804,0.472779316241,3.100198951890504
"O=C(Cc1cn2c(nc1=O)SCC2)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
",3.1232,0.614628273295,2.628431717582041
"COc1ccc([C@H](O)[C@@H](C)NC(=O)Cn2ccc(C(F)(F)F)n2)cc1
",2.1488,0.833542350526,3.063477272123324
"C[C@H](NC(=O)CCNC(=O)c1ccco1)c1ccc(-c2ccc(F)cc2)cc1
",4.083,0.624601888267,2.3844821540435603
"COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccoc4)c(=O)n32)ccc1O
",3.1811,0.443342725112,3.0988502106317624
"[NH2+]=C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1
",0.5864,0.358743210285,2.592242543379017
"O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(C2=NC=NC3=NC=N[C@H]32)C1
",2.8933,0.8344346054709999,3.819408457537039
"Cc1cc([C@@H](C)NC(=O)N2CCC[C@@H]2c2ccc[nH]2)cc(C)c1F
",4.3783400000000015,0.825919162402,3.3518365160358434
"COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H]([NH+](C)CCc2ccccc2)C1
",3.1023,0.769603140976,3.5812865896591197
"C[C@@H](NC(=O)[C@H](O)c1ccccc1)c1nc(-c2cccnc2)cs1
",3.1159,0.73911425473,2.931475611528281
"Cc1ccc([C@@H](C)[NH2+]Cc2occc2C)cc1F
",2.8601400000000003,0.87891598361,3.800271727680504
"CCn1nc(C(=O)NNC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccccc2c1=O
",2.0037,0.8116127357619999,3.984008686135732
"CCN(C[C@H]1COc2ccccc2O1)C(=O)/C=C/c1ccccc1OC
",3.3969,0.732258971914,2.7310777911522504
"CC(C)(C)N(CC(=O)[O-])C(=O)C1(c2ccccc2)CCC1
",1.4853,0.851225517095,2.8835117523003007
"Cc1nn(C)c(Cl)c1C(=O)N[C@H]1CCSc2ccccc21
",3.34882,0.905236182454,2.8697678126031576
"Cc1nc(CN2CCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)cs1
",1.89592,0.661629823564,2.2623836130387307
"C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(OC(F)F)c2)C[C@@H]1O
",1.4558,0.831753585722,3.0953692025856734
"CC[NH+]1CCN(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)CC1
",0.9558,0.8690876047120001,3.838822288168504
"CN(CC1CCC1)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",0.1016,0.819355018546,4.438768270666929
"CCN(CC(C)C)S(=O)(=O)c1ccccc1N
",1.9354,0.8235133948819999,2.0763004279944024
"C[C@H](CCO)SCc1ccc(Cl)cc1[N+](=O)[O-]
",3.2523,0.628953884511,2.8490425624589104
"CCOc1ccc([C@@H](C[NH3+])N2CCC(CC)(CC)C2)cc1
",2.8804,0.832295025247,3.449914618339795
"CCCN/C(N)=[NH+]/CC[C@@H](C)SC
",-0.4771,0.420429677991,4.596022820928184
"C=CCN(Cc1cccs1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
",0.71,0.606427611591,2.6574256433098142
"CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CC(C)C)C3)s1
",4.2226,0.738518334086,3.0867844834599434
"CC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N2CCCC2)c1C
",1.18634,0.827487869277,2.181257385614355
"CN(Cc1cccc(C#N)c1)C(=O)NCc1cc[nH+]c(N2CCCC2)c1
",2.31418,0.9005378120630001,3.1492381048482763
"CC(C)CN(c1ccc(C#N)cc1F)C1CCCC1
",4.10238,0.783899062179,2.3946367519425142
"C[C@H](CCN1CCOCC1)N[C@@H]1CCOc2ccc(Br)cc21
",2.9731,0.8570049624510001,3.1313633637216736
"CCO[C@@H]1CCC[NH+](Cc2nc(-c3ccc(F)cc3)no2)C1
",1.4595,0.917583640004,4.11066720987552
"Cc1c([N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)cccc1[N+](=O)[O-]
",3.44532,0.629250218946,3.4259136796155563
"Cc1ccc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)s1
",2.43032,0.8816523176180001,5.244791533288579
"C[C@@H]1CCC[C@H](Oc2ncc(Cl)cc2F)C1
",3.8316,0.7630833007529999,3.1222086741909414
"C[C@@H]1CC([NH+]2CCC(N3CCCC3)CC2)C[C@@H](C)C1
",1.9542,0.8062939829860001,4.5614092822272685
"CC(=O)Nc1ccc(/C=C/C(=O)N2[C@@H](C)COC[C@@H]2C)cc1
",2.294,0.873124667122,3.1005126859158736
"Cn1ncc(C(=O)NCCOc2cccc(F)c2)c1-n1cccc1
",2.1587,0.707900108785,2.3162756133545663
"Cc1ccc(NC(=O)C[NH+](C)[C@H]2CCSC2)c([N+](=O)[O-])c1
",0.86192,0.6343558267539999,4.157668010256211
"O=C(NNc1ccc(-c2ccccc2)nn1)[C@H]1CCCc2ccccc21
",3.7068,0.6884584531479999,2.7278230698735295
"c1ccc(-n2cc(CN3C[C@H]4CC[C@@H]3CN(Cc3cscn3)C4)cn2)cc1
",3.4252,0.6666816372959999,4.037266872343754
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=O)NCc1ncn(C)n1
",2.0751,0.896309363294,3.747140213199268
"CS(=O)(=O)NCCCN1CCO[C@H](c2cccc(F)c2)C1
",1.1383,0.8099387072669999,2.7141276561494414
"C[C@H]1CN(C(=O)COC(=O)/C=C/c2ccco2)C[C@@H](C)O1
",1.4718,0.6270567503059999,3.113971355128755
"Cc1occc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1C
",1.87944,0.667498622328,2.189584895648295
"C#CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1cc(F)ccc1F
",1.8456,0.835705241101,4.2380192944514565
"C[C@@H]1CN(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)C[C@H]1C
",-0.4187,0.7826899713779999,4.2251932098832645
"CN(C)C(=O)[C@@H]1CN(Cc2cccc(Oc3ccccc3)c2)CCN1
",2.3409,0.909170332275,2.6230139224806166
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCCC[NH+]2CCc3ccccc3C2)C1=O
",-0.1456,0.465455068965,4.11997387787723
"COc1ccc(-n2nc3c(c2NC(C)=O)C[S@](=O)C3)cc1
",1.6016,0.942812586205,3.0304066652759087
"CC[NH2+]CC(=O)Nc1ccc(-c2ccccc2)cc1
",1.8754,0.8469043441930001,2.465429642825216
"CC[C@@H](NC(=O)[C@H](C)CCc1cccc(F)c1)c1ccncc1
",4.0569,0.8066081237720001,2.8645067173785734
"C=CCn1nnnc1NCc1cccc([N+](=O)[O-])c1
",1.3794,0.483369249906,2.446895097370671
"OC[C@H]1C[C@@H]1c1ccccc1Cl
",2.4358,0.7450074300689999,2.7438013077617605
"CCOCc1ccccc1CNC(=O)NCc1nccc2ccccc12
",3.7707,0.662177514851,2.1738661291397747
"COC(=O)c1cccc(NC(=O)c2scnc2C2CC2)c1
",3.0594,0.8710654381630001,2.2835998133917528
"CC1=C2C[C@@]3(C)[C@@H](C)CCC[C@H]3[C@@H](O)[C@@H]2OC1=O
",2.4354,0.6715032605560001,4.440006011295483
"O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1
",5.0734,0.428582608108,3.4131136709733485
"CCOC(=O)Cn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cc(C)c(C)cc21
",1.98164,0.648425863495,3.114810124295448
"Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1
",1.94862,0.836959764438,3.0896999646944483
"CCC(C)(C)NC(=O)[C@H](C)Nc1ccc(N2CCCC2=O)cc1
",2.9186,0.840511379588,2.6466846021349504
"Cc1cc(C)cc(NC(=S)NC(=O)CC2CCCC2)c1
",3.69674,0.8110032428039999,2.092083652534294
"Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2ccc(Cl)cc2)c(F)c1
",3.72952,0.848051716769,2.4725344547910346
"C#CCNC(=O)N[C@@H](C)c1ccc(OC(C)C)cc1
",2.4672,0.7984824984289999,2.6009227245030484
"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCC[C@@H](C(F)(F)F)C1
",3.0147,0.8039554630210001,2.972663009777463
"CC1(C)CC[NH+]([C@@H]2CCCC[C@@H]2C#N)C1
",1.38358,0.69851657072,5.265423876027249
"C[C@@H](NC(=O)c1ccoc1)C(=O)NC(C)(C)Cc1ccc(Br)cc1
",3.2979,0.777652340242,2.7882386721121737
"O=C(NCc1ccn(C2CCCC2)n1)N1CCN(c2ncccc2F)CC1
",2.5641,0.893891045458,2.4929619891018966
"COc1cccc(C(=O)Oc2ccc(C)cc2OC)n1
",2.62642,0.63078939799,1.9612943668200096
"Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)NCCc3c[nH]c4ccccc34)cc2oc1=O
",4.67074,0.40927954054,2.8788115490575645
"Cc1nnsc1C(=O)N1CCC[C@@H]([C@@H]2CC(=O)c3cc(F)ccc3O2)C1
",2.87182,0.800859061319,3.4217052808218615
"CSC[C@H](CCO)NC(=O)Nc1cc(Br)cn(C)c1=O
",1.3833,0.719954797776,3.1931573278492573
"C[C@H](NC(=O)N1CC[C@H](C)[C@H](O)C1)c1ccco1
",1.7529,0.848735358631,3.323565260138324
"C[C@H](NCc1c(F)cccc1[N+](=O)[O-])c1cccnc1
",2.9797,0.665822353442,2.661795514662444
"CCC(CC)[C@H](C(=O)[O-])c1ccc(OC(F)F)cc1
",2.5577,0.763854184268,3.1967764488330164
"CC(=O)Nc1cccc(OCCNC(=O)N2CCCC2)c1
",1.8292,0.81859432129,1.8413420819706319
"CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl
",2.8935,0.805618459109,2.098390146647361
"COc1cc(CCN[C@H](C)c2cc3ccccc3o2)ccc1O
",4.0403,0.6950379946009999,2.533450536200885
"C[C@@H](c1ccccn1)[C@H](Br)c1ccc(Cl)cc1
",4.9747,0.698313749433,2.857746011452397
"CSc1nsc(NC(=O)c2ccc(Cl)c(Cl)c2)n1
",3.8191,0.846711155987,2.261540349068838
"COc1cc(F)c([C@@H](C)NC(=O)N(C)[C@H](C)CSC)cc1OC
",3.2968,0.8102573054979999,3.2622746250320787
"O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N[C@H]1C[C@H]2CC[C@@H]1C2
",3.7869,0.7938416786750001,3.8770631007153016
"CCCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCC[NH+]2C
",2.2384,0.911159624747,4.274743695061469
"COCCOCC[NH+]1CC=C(c2c[nH]c3cc(F)ccc23)CC1
",1.642,0.7681669508779999,4.060019652159552
"Cc1cc(C)n(C[C@@H](C)CNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
",3.40404,0.842675245617,4.201133793056383
"COCCn1c(C)cc(C(=O)CSc2ccc3c(c2)OCCCO3)c1C
",3.88764,0.525111408292,2.4080812566154286
"Cc1cc(C(=O)N2CCN(CCCc3cnn(C)c3)CC2)c(C)o1
",2.02054,0.845687365633,2.331030089057892
"[NH3+][C@@H]1CCC[C@H]1CCN1CCOCC1
",0.1193,0.719664104748,3.811592191664204
"CC(C)CC(=O)Nc1ccc(NC(=O)CC2CCC2)cc1
",3.7999,0.8107551742679999,1.7774727981510043
"CCCN1CCC[C@@]2(CCN(c3cc[nH+]cc3)C2)C1=O
",1.7296,0.848079439603,4.4460832104397054
"C[C@@H](CCC1CCCC1)NC(=O)N1CCN(c2cccc[nH+]2)CC1
",2.6912,0.897829483192,3.609126424359927
"CC[C@@H](C)N1C(=O)CNC(=O)C1(C)C
",0.5219,0.716960296964,3.4449644258422647
"C[C@@H]1CC=CC[C@@H]1COC(=O)CCc1cnn(C)c1
",2.4982,0.603991240755,3.3735296551876384
"CC[C@H](NC(=O)COc1cc(C(C)C)ccc1C)c1nc(C)n[nH]1
",3.19124,0.8048313118800001,3.050210000783504
"CNc1cc(C[C@H](NC(=O)c2ncc[nH]2)c2cccc(C)c2)nc(C2CC2)n1
",3.14102,0.580740906209,3.2640400386589463
"CCCn1nc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)ccc1=O
",2.6697,0.76308291236,2.3615279088524908
"Cc1ccoc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1
",0.90012,0.913372976803,3.5010516576729547
"Cc1cc(SCCCSCC#N)nc2ccccc12
",4.2822,0.562902424338,2.5409440484196235
"Cc1cccc(OC[C@@H](O)C[NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)c1
",2.33692,0.639034797999,3.7842433320309667
"C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCNC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
",1.4442,0.692127858016,3.547978659469142
"CCC[C@@H](C#N)[C@@H](O)c1cccc(COC)c1
",2.80628,0.816328567415,3.2470711342019865
"CCC(CC)[C@@H](CNC(=O)Nc1cc(F)ccc1F)N1CCOCC1
",3.2233,0.777361209237,2.8194140873157814
"N#Cc1ccc(Oc2cccc(NC(=O)N[C@H]3CCCC[C@@H]3CO)c2)cc1
",4.02318,0.718939516469,2.8833962198522283
"O=C([O-])C[NH+]1CCC2(CC(CBr)C2)C1
",-1.1838,0.685633357827,6.09956162631628
"COC(=O)c1sccc1S(=O)(=O)N(C)[C@@H](C)CC(C)C
",2.5898,0.754145421796,2.8706040734113882
"C[C@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
",-0.152,0.568970159873,3.2153486559744664
"CCc1noc(CC)c1CNC(=O)[C@H]1CC(=O)N(C)C1
",0.8939,0.8815985887109999,3.2073215236534542
"Cc1cc2nc(/C(C#N)=C/C=C/c3ccccc3)[nH]c2cc1C
",4.80012,0.533108500435,2.5540985142325745
"Cc1nccn1-c1ccc(N)c(OCC2CC2)n1
",1.94672,0.897304932759,2.517048910154811
"Cn1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1
",-0.635,0.757247934622,2.8761135753150224
"CCOC(=O)[C@H]1C[C@](O)(c2ccccc2)CCN1
",1.1893,0.799762546535,3.121017706282488
"COC[C@H](C)CNC(=O)c1cc(C(F)(F)F)ccc1NN
",2.0033,0.557685539357,2.7526848781647164
"CC(C)(C)c1ccc(NC(=O)NC(=O)c2ccc([N+](=O)[O-])s2)cc1
",3.9157,0.627233410166,2.242026886830254
"CC[C@@]1(C2CCN(C(=O)c3cc(=O)c(OC)c[nH]3)CC2)NC(=O)NC1=O
",0.2239,0.678333662085,3.3278056373060965
"CN(Cc1nccs1)C(=O)COc1ccccc1C#N
",2.05218,0.8477206201890001,2.2907085079420457
"CCc1cc(N2CCOCC2)nc(C2CCN(C(=O)Cn3nc(C)ccc3=O)CC2)[nH+]1
",0.56602,0.70565757263,3.340623150447687
"COc1cccc(-c2cc(CC3(O)CC[NH+](C4CCCCCC4)CC3)on2)c1
",3.0253,0.768548730777,3.555290471491931
"O=C(CNc1ccc(Cl)c(Cl)c1)N1CCOCC1
",2.2641,0.929700506588,1.9214525300643128
"C[NH+]1CCN(c2ccccc2NC(=O)NCCN2CCOCC2)CC1
",-0.525,0.6967410070219999,3.072450603932173
"O=S(=O)(Cc1ccccc1Cl)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.0127,0.878736477333,3.1769699018863724
"CN1C(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Br)cc2C1=O
",3.4549,0.683534434272,2.0878612696214582
"COc1cc(/C=C/C(=O)c2cnn(C)c2)cc(Br)c1OC(F)F
",3.6887,0.545242439349,2.548715597149659
"O=[N+]([O-])c1ccc(-n2nnc3ccccc32)c(Cl)c1
",2.9821,0.526431801922,2.054097661473236
"CCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccc(C(F)(F)F)cc21
",4.1815,0.689153336921,2.4314136985088184
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1conc1-c1ccc(Cl)cc1
",3.8611,0.401246168702,2.365479807605213
"CNC(=O)c1ccccc1NCc1ccc(SC(=O)N(C)C)cc1
",3.432,0.7997596602060001,2.1564500255744043
"[NH3+]C[C@H]1Cc2cc(-c3ccc(C(=O)N4CCCCC4)o3)cc(F)c2O1
",2.2572,0.929566113437,3.3850504609421543
"O=C(NNc1cccc(C(F)(F)F)n1)c1cc2cccc(Cl)c2o1
",4.2569,0.66102001554,2.5251999681691224
"COc1ccc(C(=O)[O-])cc1NC(=O)c1ccccc1[N+](=O)[O-]
",1.2192,0.661501208585,2.2272496630837235
"C=CCN1C(=O)c2ccccc2N[C@]1(C)c1ccc(Cl)cc1
",4.2666,0.823617016386,2.8860760558976786
"CCCN1CCO[C@@H](c2noc([C@H]3C=C[C@@H]([NH3+])C3)n2)C1
",0.5069,0.8285825670520001,4.583451380200977
"CCOC(=O)c1nc(CN2CCNC[C@H]2C#N)cs1
",0.6171800000000001,0.8296213740039999,3.349705860597722
"COc1ccc(-c2nc(C[S@](=O)CC(=O)NC(C)C)c(C)o2)cc1
",2.43192,0.829172204741,2.869005804979308
"C[C@H]1CCC[C@](C[NH3+])(C2([O-])CCC2)C1
",0.7078,0.708189415045,4.889700298704788
"C[C@@H]([NH3+])[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
",2.7273,0.806018503138,4.0554685089073725
"CCCCNC(=O)NCCCN1CC[NH2+]CC1
",-0.6452,0.542969424418,3.2651121077432244
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccccc1C[NH+]1CCC[C@@H]1C(N)=O
",0.0827,0.733255736815,4.710570230808216
"Cc1cccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)c1
",2.14482,0.874720405455,3.532867642974709
"CCN(CCC#N)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl
",2.4809,0.587375014086,2.5337899141384628
"C[C@H](Nc1cc(N2CC[NH+](C)CC2)nc(N)n1)c1ccccc1-n1cccn1
",0.7523,0.6165302926,3.9162148890862944
"CCCCNC(=O)NNC(=O)COc1ccc(F)cc1F
",1.4741,0.55519531361,1.9995674931112148
"CO[C@H](C)c1cccc(NC(=O)C(C)(C)c2cccc(C#N)c2)c1
",4.18198,0.8626848450749999,2.7875778329513348
"Cc1ccc(C(=O)N2CCc3nc(NC(=O)c4cc(C)on4)sc3C2)cc1
",3.1987400000000004,0.740265716899,2.341370117682178
"Cc1nc(CN2CCN(C(=O)[C@@H]3SCCc4ccccc43)CC2)no1
",2.05282,0.840670987403,3.129378964630248
"NC(=O)NCc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
",1.4247,0.77307744227,2.4865196917113845
"CCc1nn(C)c(OC)c1CNC(=O)Nc1ccccc1N1CCCC1
",2.9130000000000003,0.8267235222529999,2.401816807550979
"O=Cc1cn(C[C@@H](O)COc2ccccc2Cl)c2ccccc12
",3.5471,0.686909727797,2.579984102634452
"N#Cc1cccc(-c2ncnn2Cc2nn(-c3ccccc3)c3c2CCC3)c1
",3.53948,0.540701072962,2.613297442716417
"C[C@H](NC(=O)N[C@H](C)Cc1cccs1)[C@@H](C)CO
",1.9952,0.7439490819399999,3.3802024155543364
"COc1ccccc1OCC[C@H](CO)c1ccccc1F
",3.3793,0.832868013847,2.4237251528899897
"Cn1nc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c2ccccc2c1=O
",3.8295,0.707455285204,2.106543121585739
"CC(C)c1nc([C@H](C)[NH2+][C@H](C)c2ccc3c(c2)OCO3)cs1
",3.3808,0.901015763513,4.010838394739043
"Cc1cc(NC(=O)C(C)C)n(-c2nc(C)c(C)c([O-])n2)n1
",1.25566,0.927499953153,2.9663785105420613
"CSC[C@@](C)(O)CNC(=O)c1cnccn1
",0.3204,0.794079294515,3.203104693120838
"CC(C)[NH+](CCNC(=O)c1ccn(-c2ccccc2)n1)C(C)C
",1.3038,0.8183301220020001,3.083586647973834
"CO[C@H]1CCC[NH+](Cc2csc(N(C(C)=O)c3ccc(C)cc3)n2)C1
",2.32982,0.8913385770710001,4.223159105658471
"COC(=O)[C@@](C)(NCc1noc(C(C)(C)C)n1)C1CC1
",1.7984,0.83508553802,3.3950621173993305
"CCC[NH+](C)[C@@H](C)C(=O)NC[C@@H](C)c1ccccc1
",1.2195,0.771003037711,4.0032041977892705
"COCCn1nc(C)c(CN[C@H](C)c2cnc3cc(C)nn3c2C)c1C
",2.65668,0.702135630628,3.1536190988445583
"CC(C)NC(=O)Cc1ccc(NC(=O)C(=O)N[C@H]2CCC[C@@H](C)C2)cc1
",2.3871,0.7059135033,2.8073723806139625
"CC[C@H]1C(=O)NCCN1CC(=O)N1CCCc2cc(OC)ccc21
",1.1848,0.911201071711,2.8394942459501014
"COCCSc1ccc([C@@H](C)[NH3+])cc1
",1.7280000000000002,0.600486503349,3.2275730057239223
"CCOC(=O)[C@H](Br)c1cccc(Cl)c1
",3.3391,0.614062969439,2.5552144258422658
"Cc1cc([C@@H]([NH2+]C(C)C)c2cscc2C)c(F)cc1F
",3.70434,0.860968266614,4.014870148362078
"Cc1cc(C)n([C@@H](C)Cn2cncc2-c2cnc(N3CCCCC3)s2)n1
",4.07144,0.654143455215,3.4201473296137883
"CC(=O)Nc1ccc(C[NH2+]Cc2ccc([C@@H]3C[C@H]3C)o2)cc1
",2.625,0.858466277018,3.783325987791154
"O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccccc2)CC1
",3.5616,0.594432845604,2.2111092654126274
"CC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)[O-]
",0.909,0.151342462297,2.951266697355246
"CC1(C)Cc2cccc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2O1
",3.2021,0.7493886495309999,2.290757833643168
"Cc1c(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c([O-])n(CC(C)C)c(=O)c1C#N
",3.5319,0.6962617951469999,4.239647438019244
"CCN(C(=O)c1cccc(I)c1)[C@@H]1CCS(=O)(=O)C1
",1.9404,0.7423674493819999,2.7925055647397343
"Cc1cc(C)n(C[C@H](C)CNC(=O)NC(C)(C)c2ncc(C)s2)n1
",3.13546,0.830155296376,3.3800987151460635
"COc1ccc(CNC(=O)/C(C#N)=C\c2ccc(O)cc2)cc1
",2.62418,0.654793409274,1.9744912522637748
"CCOC(=O)[C@@](C)(NS(=O)(=O)c1ccc(C)c(F)c1)C(C)C
",2.39022,0.812875254554,2.877228857255915
"OCCn1cc(-c2cnc3ccccc3n2)cn1
",1.4856,0.7602554185870001,2.202440679983207
"Cn1c(SCc2ccccc2Oc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1
",3.8018,0.552924489341,2.8375516412230475
"Cc1nc2ncnn2c(NCCc2ccc(O)c(O)c2)c1C
",1.80694,0.640312999565,2.5911695110329114
"O=C(C[C@H]1CCCO1)NCc1cccc(C(=O)Nc2ccccc2)c1
",3.1242,0.839070584456,2.2584312301729237
"CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)NCCC(=O)N(C)C
",2.43582,0.838874673198,2.709575101957709
"Cc1ccc2c(C)c/c(=[NH+]/N)[nH]c2c1
",-0.36026,0.397576197901,3.3282036626152145
"COc1ccc(F)c(NC(=O)[C@@H]2C[C@@H](OC)C[NH2+]2)c1
",0.1235,0.8375516405169999,3.917897241060887
"CCn1c(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)nnc1-c1cccs1
",3.1314,0.766581394648,2.8708669767792583
"FC(F)(F)CSCc1nc(-c2ccsc2)no1
",3.5936,0.836134292419,2.7504031203020944
"N#C[C@H]1CNCCN1Cc1nc(-c2ccco2)no1
",0.62698,0.879603134457,3.3140561353229963
"CCc1nn(C)c(OC)c1C[NH2+][C@H]1CCCOc2cc(C)ccc21
",2.2768200000000003,0.916722624974,3.897645829660508
"Brc1ccccc1C[NH2+]C1CC1
",1.6749,0.815090535158,3.490120294439512
"O=C(NCc1cn(-c2ccccc2)nn1)c1cc(F)cc(F)c1
",2.4755,0.8039856209899999,2.0824397729738333
"Cc1onc(-c2ccccc2)c1C(=O)N(C)CC(=O)N(C)C
",1.81022,0.8695582849079999,2.185191049494449
"CC(C)[C@H]([NH2+][C@@H]1CCO[C@]2(CCSC2)C1)c1ccc(C(F)(F)F)cc1
",4.0206,0.830562095867,5.063410778605048
"COc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C(C)C)cc1
",3.8595,0.824817735821,2.510874307096
"FC(F)C(F)(F)c1nnc2cc(Cl)ncn12
",2.1346,0.611296932717,3.2968991014663995
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCN1CCC([NH+](C)C)CC1
",-1.2902,0.6004175541910001,5.287172422805474
"CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1
",2.2088,0.320938426045,3.752106515939808
"Cc1ccccc1[C@@H]1CCCN1CN1CCSC1=O
",3.25822,0.832543035551,2.9260571892690503
"Cc1ncn(C[C@@H](C)[NH2+][C@@H]2CCc3cc(Cl)ccc32)c1C
",2.79274,0.920162513618,4.1332946928080245
"COc1ccc2c(c1)[C@@H](O)[C@@H](n1ccc(C)n1)CC2
",2.42102,0.8995529249609999,3.2462014500594343
"CCCn1c(=C(C#N)C#N)s/c(=C\c2cccc3c2OCCCO3)c1=O
",1.50776,0.8283099779620001,2.9992671194012903
"O=C(Cn1ccccc1=O)N1CCN(Cc2cccc(Cl)c2)CC1
",1.8461,0.854811637339,1.9804662488060707
"CC[NH2+][C@H](Cc1ccc(C)cn1)c1c(F)cc(F)cc1F
",2.67442,0.899075709637,3.7125000070013954
"CC1(CNC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CCCC1
",2.6817,0.933955340381,2.341693663718525
"C[C@@H](c1ccco1)[NH+](C)CC(=O)NCC1(c2ccccc2)CC1
",1.7033,0.8237195034360001,3.9176345280294615
"COc1ccc(SCc2ccc(C(N)=O)cc2)cc1OC
",3.095,0.822635708008,1.7810947286459893
"CCc1cc2c(N[C@@H](C)c3cccc(S(=O)(=O)NC)c3)ncnc2s1
",3.3349,0.6766986180969999,2.9092044169861104
"CCC[C@H]1CN(C(=O)CCc2cccs2)CCO1
",2.7082,0.816905922692,2.7178143548994385
"NNc1ncccc1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",-0.0398,0.548109708732,3.242588812969609
"CC(C)CNC(=O)[C@@H](C)[NH+]1CCC[C@H](c2nnc3n2CCCCC3)C1
",0.9275,0.8442986714749999,4.470579154830094
"COC(=O)c1c(S(=O)(=O)NC(C)C)sc2c1CCN(Cc1ccccc1F)C2
",2.9188,0.712925183817,2.500059692514812
"C[S@](=O)c1ccc(CNC(=O)CCc2c(F)cccc2F)cc1
",2.9512,0.8726293766509999,2.613021209277808
"Cc1ccc(C)c(OC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)c1C
",3.08476,0.597857542048,4.1863396673698485
"C[C@H]1CC(C)(C)CC[C@H]1[NH2+]C1CCN(S(=O)(=O)N2CCOCC2)CC1
",0.8059999999999999,0.8045640324529999,4.302443742711558
"Cc1cc(Oc2ncnc3c2CCCC3)ccc1N
",3.03832,0.828389701195,2.3657423700979443
"Cc1ccc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc1
",4.13962,0.825831226839,1.9788653496205535
"Cc1nc(CNC(=O)N[C@@H](C)C[C@H](O)c2ccccc2)oc1C
",2.60284,0.7618813556190001,3.1062480487395203
"CC(=O)NCc1ccc(C(=O)N(c2nc(C)cs2)C2CC2)cc1
",2.89682,0.909755422317,2.2876166960507565
"[S-]c1nnc(COc2ccccc2I)n1-c1ccccc1
",3.3567,0.481367799593,2.6734779205582733
"CCCn1nnnc1COC(=O)[C@H]1Cc2cc(Cl)ccc2O1
",1.7834,0.786366992855,2.9499077467874333
"CNC(=O)[C@@H]1CCC[NH+](Cc2cc(OC)c3c(c2)OCCO3)C1
",0.0073,0.8434337563779999,4.250562908879381
"CS(=O)(=O)CCC(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2ccccn2)C1
",0.8862,0.759410832666,3.7560103150607738
"COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1/C=C(\Cl)c1ccccc1
",3.5932,0.749357015263,3.4696541952002478
"C[C@@H]1CN(C=O)c2ccccc2N(CC(=O)c2ccccc2)C1=O
",2.515,0.6409386821540001,2.806029313823404
"O=C(NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
",4.1085,0.626282033346,2.005132948822107
"Cc1cccc(C)c1NC(=O)C[NH2+][C@H](C)Cn1cnc(C)c1C
",1.70738,0.858897099501,3.6135021845525337
"CC1CCN(C(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2c[nH]c4ccccc24)N3)CC1
",5.8665,0.51099830389,3.4849796679263214
"CCCNC(=O)CNC(=O)c1cn(-c2ccc(Cl)cc2)nc1C
",2.09012,0.852478324107,2.055284724896911
"C[NH+](Cc1cccc(F)c1)Cc1csc(N)n1
",1.0793,0.866297930639,3.905363883529144
"C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)Cc1cccc(OCC#N)c1
",3.67518,0.802487364571,3.0313466529632347
"C[C@@](C#N)(NC(=O)C[NH+](Cc1cccs1)C1CC1)C1CC1
",1.10388,0.802907942011,4.5102364452694745
"CN(C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)S(C)(=O)=O
",1.0093,0.8061212576629999,2.2965667591024594
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)CCc2c(C)noc2C)C1
",2.66184,0.7701146981829999,3.0618864074537546
"Cc1ccc(-c2nn(C)cc2C[NH2+]C(C)(C)C)cc1F
",2.39652,0.917848449424,3.1875927184683617
"C[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)c1ccc(F)c(F)c1
",1.416,0.907103269837,3.54948771437426
"C[C@H]([NH2+]C1CCN(C(N)=O)CC1)c1c(F)cccc1Cl
",1.6466,0.883120523956,3.775434250926182
"CCOC(=O)[C@H]1CCCN(C(=O)c2nc([O-])c3ccccc3n2)C1
",1.1187,0.793697204705,3.0718652866740843
"CC[C@H](CC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(C)cc1
",1.46082,0.79272464506,3.135366429406055
"CC(C)Nc1cccc(CNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)c1
",2.0694,0.7507440338179999,2.7390757141745894
"CCC(=O)Nc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
",3.0646400000000003,0.524255361693,2.2939700584836817
"CC(C)OCC[NH+]1CCN(C[C@@H](O)c2ccccc2)CC1
",0.3455,0.7786174007,3.898663614428451
"Cc1nc2cc(N[C@H](C)C[C@@H]3CCC[NH2+]3)ccc2o1
",2.05252,0.888404953928,4.31464564586363
"C[C@@H]1CN2CCCC[C@@H]2CN1S(=O)(=O)CCCCO
",0.6473,0.7689528109360001,3.266707400712555
"CC(C)[C@@H]1NC(=O)N(Cc2ccc(-n3cccn3)cc2)C1=O
",1.9487,0.882231675253,2.757990199818273
"CCN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(Br)cn1
",0.9109,0.824785607501,2.5651004107760524
"Cc1cccnc1C[C@@H](Br)CCC(C)C
",4.1322199999999984,0.704905626297,2.846355139066615
"Cc1cccc(NC(=O)Cn2cc(C(=O)C(C)C)c3ccccc32)c1
",4.42712,0.6718060574760001,2.025829697715105
"COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(Cl)cc3)n2)cc1
",3.8931,0.416609902969,2.0913328672604674
"O=C(Nc1c(F)cccc1F)N(CC1CCCCC1)C1CC1
",4.5414,0.83159812663,2.2072312976334083
"COCCc1nc(C)c([C@H](C)N[C@@H]2CCN(c3cccc[nH+]3)C2)s1
",2.38402,0.835914078937,4.292123103167077
"NC(=O)[C@H]1CC(C(=O)NCC2CCC2)=NN1c1ccccc1
",1.0229,0.8626371431470001,2.7216775447314254
"Cc1cccc(NC(=O)COc2cccc(N3CCCC3=O)c2)c1C
",3.44774,0.889101195291,1.9255145081159704
"COc1cccc(C(=O)NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)c1
",0.6433,0.735855181415,3.926228531861513
"CC(C)[NH2+]CC1(C[C@@H]2C[C@H]3CC[C@@H]2C3)CCCCC1
",3.735,0.7565866704009999,5.172923396093955
"C[C@H]1CCC[C@]1(C(=O)[O-])c1ccc2c(c1)OCO2
",1.223,0.797633523343,3.6272955343367865
"CCCC(=O)NCCSc1ccccc1
",2.695,0.590621367377,1.7428755159416625
"Cc1ncc(NC(=O)CCC2CCCCC2)c(C)c1Cl
",4.6508400000000005,0.83903708358,2.2899402459408886
"COc1cc(NC(=O)c2cnn(-c3ccccc3)n2)cc(OC)c1OC
",2.5454,0.7305356789949999,2.151091027925199
"COc1ccc(C(=O)N(C)CCC(=O)[O-])cc1O
",-0.3872,0.799076533418,2.521742349068837
"Cc1cc(N)ccc1Oc1cccc(Cl)c1
",4.02292,0.766952422386,1.7231761676560249
"O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)nn1
",2.568,0.804702007752,2.1199381979857623
"Cc1nc(Nc2ccccc2)cc([C@H]2CN(S(C)(=O)=O)CCO2)n1
",1.86152,0.913705694523,2.9593306712894685
"Cn1c(C[NH+]2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
",2.5963,0.665717481111,3.223903506201124
"Cc1cc(C)c(C(=O)N2CCC(CC(=O)[O-])CC2)c(C)c1
",1.60406,0.8560294817649999,2.5139610293390517
"O[C@@]1(C#Cc2ccccc2)Cc2cccc(F)c21
",2.6211,0.697268811054,3.104790390402398
"C[C@H]1CC(C(=O)NCc2ccccc2OC2CCC2)C[C@H](C)O1
",3.4377,0.885881362894,3.0250347647158518
"O=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCc2cc(F)ccc2C1
",3.5858,0.607114124737,2.2250840037430653
"CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(C)nn(C(F)F)c3C)[C@@H]2SC1
",-0.52436,0.476843760254,4.039443077734647
"O=C([C@H]1C=C(Cn2ccc3ccccc32)N=N1)N1CCC[C@@H]1c1nccs1
",4.1798,0.6578267697160001,3.916954045296016
"C[C@@H]1CCC[C@@H]1NS(=O)(=O)CCCS(C)(=O)=O
",0.5291,0.786030733637,3.1954037037600886
"COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1nn(-c2ccccc2)c(=S)s1
",6.0829900000000015,0.331090184981,3.1479966949461597
"C[C@H](Cn1cccn1)NC(=O)C[C@H]1C=CCC1
",1.7441,0.793410005732,3.3328718356282203
"CC(C)N(C[C@@H]1CCCCO1)C(=O)[C@H](C)Cc1cccs1
",3.7328,0.778127872169,3.2347544059762123
"CC(=O)c1cccc(OCc2cc(C(=O)N[C@H](C)C(N)=O)n[nH]2)c1
",0.7949,0.657495768704,2.75978272805623
"CCN(CC)c1ncc(Cl)c(C(=O)NCC2CCC(C)CC2)n1
",3.5323,0.841486074544,2.4908587633584496
"C[C@H](NC(=O)Cc1ccccc1Br)c1cccc(C#N)c1
",3.74068,0.892946154555,2.410979025119456
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
",1.5044,0.8233811996889999,3.736349788215352
"CN(CCOc1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
",3.7988,0.4144712468,2.1368264010118083
"O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1
",3.8697,0.754323950195,2.0377564125405847
"COC(=O)CCN(C)C(=O)NCc1ccc(C(=O)[O-])o1
",-0.6524,0.723834742736,2.769664513340155
"COc1ncnc(N[C@H](C)Cn2cc[nH+]c2)c1N
",0.1836,0.8084178634260001,4.29476827066693
"COC(=O)c1ccc(CSc2nnc(Cc3csc(C)n3)o2)o1
",3.09722,0.487887825409,2.6447908219248824
"CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CN(C)Cc2c(C)noc2C)C1=O
",3.19144,0.7548391409180001,3.047218637746985
"CCCc1c(-c2ccc(Cl)s2)n[nH]c1N
",3.3263,0.85060398168,2.796825426496225
"C[NH+](CC[NH2+]C(C)(C)C)C1CCCCC1
",0.1957,0.683656297295,5.228910110924026
"CCS(=O)(=O)C[C@@H](C)[NH+](C)[C@@H]1C[C@H](C)CC(C)(C)C1
",1.5391,0.841757400777,4.984732999763715
"CC(C)[C@@H]1CCc2ccccc2N1C(=O)c1ccnn1C(C)C
",4.0816,0.824516084231,3.0595726515855004
"CC1(C)CCCC[C@@]1(C[NH3+])N1CC[C@H]([NH+]2CCCCC2)C1
",0.7104,0.803939740482,5.527990742351701
"Cc1cc(Sc2nccn2C)n2ncnc2n1
",1.31742,0.6452307584579999,2.8407981360006813
"CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1
",1.6662,0.927860232422,3.3082419395850966
"COc1ccc(F)cc1NC(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",1.554,0.798140426322,4.9940483801870235
"CC(C)(C)[C@](O)(c1ccc(C(=O)[O-])cc1)c1ccc(C(F)(F)F)cc1
",3.3509,0.90529846546,3.1703955658372607
"Fc1ccccc1N1CC[NH+](Cc2c(Cl)cccc2Cl)CC1
",3.0376,0.8924710165909999,3.2159585220219213
"CCc1ccc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc1
",3.57654,0.891352663476,1.7875272095844252
"C[C@H](O)CC(C)(C)CNC(=O)c1occc1Br
",2.569,0.876627220811,3.3009419604522225
"Cc1nnc2n1CCC[C@H]2NC(=O)[C@@H](C)c1cccc(F)c1
",2.48042,0.946474815551,3.1944713972204326
"CCO[C@H]1C[C@@H](NC(=O)N2CCN(c3ncccc3F)CC2)C12CCC2
",2.4,0.893905020875,3.8379397446726133
"CC(=O)N1CC[C@]2(O)CCN(C(=O)Cc3cc(C)ccc3C)C[C@@H]2C1
",1.6777400000000002,0.895100088204,3.2502271540827965
"COc1cc(OC)c(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)cc1Cl
",3.85284,0.555896566745,3.1316499784006013
"CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccc(C(=O)[O-])cc12
",1.7443,0.853994173188,3.4374260846995863
"CC[C@@H](O)c1ccn(Cc2ccc(Br)cc2)c1
",3.7423,0.8862947955380001,2.7959408066060685
"C#CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1
",2.9681,0.8253120984029999,1.8178848617312295
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCO[C@H]([C@H]2CCCO2)C1
",0.3636,0.7935364176109999,4.445724814526786
"C/C=C\C(=O)NCCCc1nc2ccccc2n1CC(=O)N1CCCc2ccccc21
",3.6406,0.459959756154,2.438863703602397
"COc1cc(C[C@@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)ccc1O
",2.645,0.64841783863,3.3652357700423394
"CCCOc1ccc(C(=O)N/N=C/C(C)=C\c2ccccc2)cc1
",4.2945,0.585214275816,2.060310395963264
"CCCSC/C([O-])=N/c1nc(-c2ccc(OC)cc2)n[nH]1
",2.0138,0.482623225557,3.099066697355246
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCCc2ccccn2)C1
",0.5861,0.8136812914020001,3.859711216906112
"Cc1ccc(C(=O)NCc2cc(-c3ccccn3)n(C)n2)cc1[N+](=O)[O-]
",2.62872,0.560280668007,2.342774905691268
"CC1(C)CCC[C@@](C[NH3+])(Cc2cccc([N+](=O)[O-])c2)[C@@H]1O
",1.9366,0.659953930229,3.9445410662383416
"O=C(NCCc1ccc(O)c(O)c1)[C@@H](Sc1ccccc1)c1ccccc1
",4.2901,0.405683016986,2.4830024055384445
"C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc2c(c1)OCO2
",4.244,0.429519589056,2.279848438004743
"CC[C@@H]1c2ccsc2CCN1C(=O)Cn1ccc(=O)c2sccc21
",3.6605,0.697808056522,3.265585373237136
"O=C([O-])c1ccccc1[C@H]1CCN(C(=O)Nc2ccc(F)c(F)c2)C1
",2.3497,0.928998876521,2.85666617522787
"C/C(=N/NC(=O)c1cccc(Cn2nc(C)cc2C)c1)c1ccc2ccccc2c1
",4.85544,0.370143667598,2.1854087375682454
"CS(=O)(=O)c1cccc(NC(=O)COc2ccc3c(c2)CCC3)c1
",2.5963,0.90155620328,1.924847057383685
"COC(=O)c1ccc(C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
",2.1644,0.858070780082,3.8934694453912906
"O=C(C=C1CCSCC1)N[C@H]1CCN(c2ccccc2OC(F)F)C1
",3.4363,0.791915418297,3.3234850763267705
"O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
",2.8531,0.62222867294,1.7995030381037296
"CC[NH+]1CCCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1
",2.1358,0.864569192272,3.7241391959811256
"CC(C)(C)C[C@@H]1CCC[NH+]1Cc1cc([O-])n2nccc2n1
",0.7864,0.923035778061,5.192161707149617
"COC(=O)CNC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
",3.2578,0.7022678569670001,1.9354160815819927
"Cc1cc(C)c2c(c1)/C(=N\NC(=O)CSCC(=O)Nc1ccccc1)C(=O)N2
",2.44774,0.652962373849,2.534994496950881
"CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@H](C)n2cncn2)CC1
",1.1844,0.835896022348,2.6634767850051317
"Cc1noc(C)c1CC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",4.25894,0.7823832717229999,2.271598720232891
"COc1ccc(NC(=O)Nc2cc(C)c(Br)cn2)cc1
",3.80512,0.8686614158499999,1.9338023338529773
"Cc1csc([C@@H](C)NC(=O)N2CCC[NH+](CCCc3ccccc3)CC2)n1
",2.44552,0.7996339451890001,4.0237388234025255
"OC[C@H](Cc1ccc(O)cc1)c1ccc(Br)cc1
",3.4733,0.8879751713259999,2.3781239267755256
"O=C(CN1CCc2ccccc21)Nc1ccc(OC(F)(F)F)cc1
",3.5864,0.904759740873,1.9583812202796107
"CC[C@@H](NC(=O)NC[C@@H]1CCC[C@H](O)C1)c1ccc(C)cc1
",3.29642,0.767901226152,3.05089351887659
"CCC(C)(C)[C@H](O)c1cc(F)c(C)cc1F
",3.74282,0.81096040825,3.0208785631532447
"N#Cc1nccn1-c1ccc(F)cc1C(=O)[O-]
",0.24658,0.757702448176,3.1658030793855643
"COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nc(C)cs2)cc1
",3.79152,0.420783184541,3.2330896653863017
"O=C1CN(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c2ccccc2N1
",2.8297,0.589322673063,2.4045894993823875
"Cc1nn2cccnc2c1C(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1
",2.98572,0.6000118166439999,2.8868751866035343
"CCC1(CC)Nc2ccccc2C(=O)N1C
",2.7004,0.823697683263,2.7760100138098722
"COC[C@@H]1CCCN1C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",3.0772,0.835148194051,3.4438618734807487
"[O-]c1nncc(N/N=C/c2ccc(F)cc2)c1Br
",1.8978,0.698219503863,2.9759023038199697
"COc1ccc([C@@H]2CCCN2C(=O)C[NH+]2CCC(OC)CC2)c(OC)c1
",1.061,0.832375748338,3.7946092755597354
"O=C(c1nc(-c2ccccc2)nc2c1OCO2)N1CCCC1
",2.1083,0.8525044293459999,2.369407380855396
"O=C([O-])C[C@@H]1OC(=O)c2cc3c(cc21)C(=O)O[C@H]3CC(=O)[O-]
",-1.6104,0.643123888217,4.473772786798596
"C[C@H]1CCC[C@H](CCNC(=O)C(=O)Nc2cccn(C)c2=O)C1
",1.6564,0.835192897441,3.072489394893366
"CCc1cnc(C[NH+](C)[C@@H]2CCN([C@@H]3C[C@H](C)OC3=O)C2)o1
",0.03,0.799786449027,5.033305894207843
"CCCN1C(=O)c2ccccc2N[C@@]1(CC)c1ccc(OCC)cc1
",4.626,0.798060029717,2.9345369723181034
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",1.9641,0.848317108971,3.8053616335231477
"Cc1cc2nc(Cl)cc(=O)n2o1
",1.24932,0.58610293093,3.0216198830861583
"Cc1ccc2ncc(C(=O)Nc3cccc(CN4CC[NH+](C)CC4)c3)n2c1
",1.22532,0.740902373256,3.2025277369859504
"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
",2.9766,0.6785204473049999,2.1158701748045274
"CNS(=O)(=O)c1cccc(NC(=O)c2nc[nH]n2)c1
",-0.0349,0.748346443237,2.697248362972994
"Cc1ccccc1CNC(=O)CN1CCOC[C@@H]1CC(C)C
",2.35812,0.877794113691,2.6797303983294403
"C[C@H](C#N)Oc1ccc(C[NH+]2CCCN(C(=O)Cc3cccc(F)c3)CC2)cc1
",1.97648,0.816761401664,3.9663230814389054
"O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2F)CN1c1ccc(Cl)cc1
",5.3976,0.429886181755,2.605393549280892
"COCCN(Cc1ccccn1)C(=O)N[C@@H](C)c1ccc(C)c(F)c1
",3.44832,0.8184738629289999,2.643569911491605
"CCS(=O)(=O)NCC1(c2ccc(F)cc2)CC1
",1.7966,0.880109151673,2.2976351437134657
"COc1cc2c(cc1OC)[C@H](c1c([O-])n(CCc3ccccc3)c(=O)[nH]c1=O)[NH2+]CC2
",0.079,0.5989326280380001,3.7704487325637137
"N#C[C@H](COC(=O)[C@@H]1Cc2ccccc2C(=O)O1)Cc1ccccc1
",2.69378,0.781901371714,3.2039729734807905
"[NH3+]C1CCC(O)([C@H]2CCO[C@]3(CCOC3)C2)CC1
",0.4877,0.731850362494,5.159487867351516
"Cc1cc(NC(=O)C[NH+](C)C[C@@H]2CCCO2)no1
",-0.38478,0.778758464863,4.227957977775701
"CC[C@@H]1C(=O)NC(=O)C[C@@]1(C)Cc1ccc(OC)cc1
",2.3167,0.859166783524,3.292584106122159
"CC[C@H](C)C[C@@H](C[NH2+]C)c1cccc(Br)c1
",3.1621,0.814956371143,3.956194338526607
"Cc1cc(CN(C)[C@@H](C)c2cccnc2)nc(-c2ccc(Cl)cc2)n1
",4.69342,0.637861040811,2.7225913601837584
"Cc1nn(C)c(C)c1C[NH2+]C[C@H](O)COC(C)(C)C
",0.27634000000000003,0.798545242302,4.0688630913669535
"C=CCS(=O)(=O)/N=C(\[O-])[C@@H]1CCCN(C(=O)[C@@H](C)CC)C1
",0.5457,0.414362426159,4.091788709384669
"O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1c1nncs1
",3.5334,0.520064122209,2.878407730982232
"CC(C)c1cc(Br)ccc1OCC[C@@H]1CCCC[NH2+]1
",3.4573,0.861705672685,3.7805879118797736
"O[C@@H](COc1c(Cl)cccc1Cl)C[NH+]1CCCC1
",1.4118,0.8688784852500001,4.160984560259689
"COc1ccccc1CN1CCC[C@H](c2nnc(-c3scnc3C)o2)C1
",3.88972,0.656687967125,2.9716975401401067
"O=C(CN1C(=O)c2ccccc2C1=O)N1CCC[C@](CO)(Cc2ccccc2)C1
",2.1264,0.794025698649,2.722319985026312
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CCc1ccccn1
",2.3112,0.676295176838,2.6936847770131247
"Cc1ccc(Cl)cc1NC(=S)NC(=O)c1ccccc1C
",4.08364,0.7891721184360001,1.76189587507408
"CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1
",3.0096,0.637280930434,2.5585972757572897
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)N2CCCC2)c1
",3.982,0.832982444034,2.2108899408404006
"CCCCCc1nnc(NC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)s1
",2.3117,0.7545105629530001,3.0303724112008847
"CCc1nn(C)cc1C(=O)N[C@H]1CC2(CCCC2)Oc2ccccc21
",3.5489,0.908147585338,3.569178531861514
"C[C@@H]([NH3+])c1cccc(SCCC(C)(C)O)c1
",2.2426,0.7773329938410001,3.528963531956421
"COc1ccc([C@@H](NC(=O)N2CCOc3ccccc3C2)C2CC2)cc1
",3.7505,0.885147462395,2.622101175767636
"O=S1(=O)C[C@H](O)[C@@H](NCC/[NH+]=C/c2ccccc2)C1
",-2.0664,0.455039525327,4.209068116726102
"COc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1
",4.0726,0.555328226401,1.912282208074036
"CCOC(=O)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3
",2.7222,0.8152252030220001,2.8173544781912376
"CCCn1/c(=N/C(=O)C[C@H]2CCCCN2C(C)=O)[nH]c2ccccc21
",2.5978,0.925110418247,3.3369939604004424
"C[C@H](SCC(=O)N(C)c1ccccc1)c1ccccc1
",4.1438,0.790864384441,2.4159727124646424
"FC(F)C(F)(F)[C@H](Br)c1ccc2c(c1)COC2
",4.0532,0.582015908356,3.60680945209102
"CCc1ccc([C@H](C)[NH2+]C2CCN(C(=O)OC(C)C)CC2)o1
",2.4758,0.908049176516,3.8820493789257884
"Cc1c(C(=O)Oc2ccc(C(=O)Nc3cccnc3)cc2)cnn1C(C)C
",3.63892,0.537265769038,2.2224229254007746
"C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2
",5.0319,0.34517663025,3.2776106206756026
"Cc1cccc([C@H]2c3cccn3CCN2C(=O)CCC(=O)NCc2cccc(C(F)(F)F)c2)c1
",4.84352,0.53714164269,2.8994307979577587
"Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2Cc1ccccc1
",4.89832,0.6412197847600001,3.020427289394401
"O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1nccs1
",3.6936,0.37396417119,2.28941826953033
"CCCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21
",2.0616,0.807289146382,3.6915556983357
"C[C@H]1C[C@H](C)CN(c2ncncc2N)C1
",1.5411,0.7640065384010001,3.2708152956685046
"CCC(CC)n1nccc1C(=O)N1CC[C@@H](C)[C@H](O)C1
",2.0871,0.921641856511,3.4576076026256555
"Cc1c(Cl)cccc1NC(=O)CNC(=O)CSc1nnc(-c2ccc[nH]2)o1
",2.87352,0.5167376056580001,2.5287697180817776
"CCS(=O)(=O)[C@@H]1CSCCN1CC1(CS)CCCC1
",2.2862,0.7892897154009999,3.7647212452131065
"O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)CCC(=O)N2
",0.4501,0.771775588218,2.3686671931302907
"CN(CC(C)(C)O)C(=O)c1cccc(I)c1
",2.1341,0.864466784068,2.3694341896340467
"C[C@H]1CCCN(S(=O)(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)C1
",2.23248,0.8712496398459999,3.205632154059696
"Cc1cccc(C(=O)OCC(=O)N(C)C[C@@H]2COc3ccccc3O2)c1[N+](=O)[O-]
",2.35842,0.416343882032,2.8479628642354573
"CCc1cnc(CN(C)S(=O)(=O)c2ccc(C)c3ncccc23)s1
",3.38282,0.685161114722,2.5782906685135547
"C[NH+](Cc1nc2c(N)cccc2o1)[C@@H]1CCSC1
",0.9302,0.82189041116,4.7003957431777215
"[NH3+][C@@H](Cc1csc([C@@H]2CSCCS2)n1)c1ccccc1
",3.1899,0.925418096129,4.187838054207971
"Cc1nc(C2CCN(C(=O)NCc3cccc(N(C)C)c3)CC2)no1
",2.53322,0.921713973703,2.387806382438832
"CCOc1cccc2c1OCC(C(=O)N[C@@H](C)c1ccncc1)=C2
",3.1335,0.905486489608,2.869035540461216
"CN([C@H]1CCC[C@@H]1S(C)(=O)=O)S(=O)(=O)c1ccccc1F
",1.4119,0.8426718520469999,3.2321898082857667
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCC[C@H](COc3ccccc3Cl)C2)C1
",2.206,0.8245581176119999,3.9546113069780535
"C[C@H](CNC(=O)N(Cc1ccccc1)C1CC1)C[NH+]1CCCCC1
",2.0655,0.792370459428,3.7947211591903134
"C=CCCC[C@H](C)[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1
",1.2352,0.59494494867,3.8931983884038814
"COc1cc2c(cc1OC)CCN(C(=O)c1sc(C)nc1C)CC2
",3.0181400000000003,0.847965183931,2.171352206975092
"COC(=O)CNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21
",-0.073,0.7939738539360001,2.6514523290740217
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)NCc2cccc(NC(=O)C[NH+](C)C)c2)C1
",0.0819,0.640657403874,3.79461991582523
"CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2Cl)c1
",3.8238,0.713318700754,2.037525961838023
"O=C(N[C@H](c1ccccc1)c1ccco1)c1ccc(N2CCNC2=O)cc1
",3.3286,0.718726012062,2.6269974845587427
"O=C([O-])c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1
",2.495,0.782027424834,2.682869366820009
"CCCOC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(C)cc1)CCC2
",3.93364,0.618706403395,2.464909160218589
"CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(CCc2ccc(C)cc2)C1
",2.30072,0.877807315167,2.6781686758276013
"CCN(CCC#N)Cc1coc(-c2ccc(F)c(F)c2)n1
",3.3553800000000003,0.8032660488940001,2.5058493570684157
"C[C@@H](NC(=O)N(C)Cc1nccs1)C(C)(C)c1ccccc1
",3.6508,0.8904244763500001,3.010116213730327
"CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)CC1
",2.1232,0.8023555034600001,2.5662102586944293
"Cc1cccc(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)[O-])sc3c2CCCCC3)c1
",3.68242,0.640669023119,3.0622864443168907
"Clc1cccnc1NC[C@@H]1CCCO1
",2.3259,0.836387966631,2.5695164896321354
"CCOC(=O)c1ccc(NC(=O)[C@H]2Nc3cc(F)ccc3S(=O)(=O)N2)cc1
",1.671,0.686852725701,2.9762696481419955
"COc1cccc(-c2nn(C)c3sc(C(=O)Nc4ccc(OC)c(OC)c4)cc23)c1
",4.5799,0.469684517336,2.2451339422404537
"C[NH2+][C@@H](C)c1ccnc(OCc2ccccc2F)c1
",2.0539,0.8984440602860001,3.369082783674645
"Cn1ncnc1NC(=O)NCCc1nc2ccccc2s1
",1.789,0.7747198750309999,2.5041190302682352
"COc1ccccc1-c1cc(COC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)on1
",3.6219,0.60848778994,3.163428427265956
"O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCc1ccccn1
",3.8769,0.445595762807,2.0709934383325947
"[NH3+]Cc1c(F)cccc1Sc1cccc(Br)c1
",3.4813,0.902545473187,2.79768196645594
"O=C([O-])[C@H]1CCC(=O)N(C2CCCCC2)[C@H]1c1ccccc1
",2.0489,0.862031767959,3.2797198197656297
"Cc1ccc(C[C@H]2CCCN2C(=O)c2cncc(Br)c2)cc1
",3.99982,0.800767501691,2.5228264281061157
"CN(C)c1ccc(C(=O)NCc2cccs2)cc1[N+](=O)[O-]
",2.6523,0.677937369898,2.0989828777266
"CC(=O)Nc1ccc(N[C@@H]2CCO[C@@]3(CCSC3)C2)cc1
",3.1116,0.889138582544,3.8198265623252863
"CC(C)[C@@H](C)CC(=O)Nc1ccc(F)c(F)c1F
",3.7246,0.7968422562649999,2.6000792170422056
"C[NH+](C)[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3cccnc3)CC2)[C@H]1O
",1.1347,0.846998935275,4.259040237501553
"Cc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1
",2.55262,0.319415561822,4.394588582433495
"CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1
",5.1943199999999985,0.441834231353,3.2117610864192985
"C[C@@H](CN1CCCC1=O)[NH2+][C@H](C)c1ccoc1
",0.9149,0.839839734686,4.323779665298551
"C#CCN/C(NCCc1cccc(C(=O)NC)c1)=[NH+]/C
",-1.5325,0.316611415601,3.143293542644184
"C[C@H](C(=O)N1CCc2ccc([N+](=O)[O-])cc21)n1c(=O)oc2ccccc21
",2.653,0.530427743483,2.89144657513539
"CNC(=O)c1cc(C)ccc1N[C@@H]1CCN(c2sccc2C#N)C1=O
",2.5052,0.882260159231,3.2141066147883097
"O=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)no1)c1ccncc1
",4.0077,0.7583929733399999,2.2063617632660364
"Cc1ccc(-c2nc(C)c(C(=O)N[C@@]3(C#N)CCSC3)s2)c(C)c1
",3.86444,0.8766051061169999,3.258130823244623
"CCOC(=O)c1ccc(CNC(=O)[C@H]2CCC[NH+](C)C2)o1
",-0.0028,0.771548080297,3.9979168570844266
"Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)OCc3ncon3)cc12
",4.50132,0.420605738637,2.8022456421577018
"COc1ccc([C@H](CO)[NH+](C)Cc2cccc(-n3cccn3)c2)cc1
",1.6292,0.694322382024,3.770263358096174
"CC(C)CC[C@@]1(C2CCN(C(=O)c3cccc(F)c3F)CC2)NC(=O)N(Cc2ccccn2)C1=O
",4.1389999999999985,0.576219986981,3.1625943707573514
"Cc1ccc([C@H](NC(=O)NCCc2nc3ccccc3[nH]2)C2CC2)cc1
",3.86432,0.6126199969520001,2.630549175767636
"N#Cc1ccc2ncc(C[NH+]3CCC[C@@H](N4CCNC4=O)C3)n2c1
",-0.22152,0.846136818032,4.6447097061293325
"C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2[O-])cc1OC
",3.0827,0.36319298212,3.1064113821357804
"Cc1c(C)c2ccc(OC[C@H]3CO3)c(C)c2oc1=O
",2.49586,0.627498060347,2.8229910676983128
"O=C(COc1ccccc1Br)Nc1ccc(N2CCOCC2)c(Cl)c1
",3.9566,0.760786350851,1.966133928484334
"COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1OC
",4.1867,0.7451186967710001,3.558634459474185
"COC(=O)c1c(SCc2ccccc2Br)nc(=O)[nH]c1C
",2.91972,0.505388445557,2.3806900395303128
"CC(C)[C@H](C)CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
",3.1661,0.617614573619,2.783477840669772
"CC(C)[C@@H](C)NC(=O)N1CCC(C[NH+](C)Cc2ccccc2)CC1
",2.1674,0.825646797338,3.7601699259095516
"CC[C@H](C)[C@H](NC(N)=O)C(=O)NCC1(c2ccccc2)CCC1
",2.3075,0.721876807958,2.9525538179702884
"Cc1nn(C(C)C)c(C)c1[C@H](C)[NH2+]Cc1ccnc(O[C@H]2CCOC2)c1
",2.46814,0.824137268981,4.257076832668757
"CC[C@H](C(=O)NCCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1
",1.9693,0.7536085900120001,3.121450560224063
"Cc1ccc(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1
",3.83944,0.7428782833859999,2.008182636765937
"Cc1cc(C)c2c(c1)[C@H]([NH2+]C[C@@H](O)C1CCOCC1)CCO2
",1.47794,0.894453602725,4.244816523062333
"Cc1cc(CSc2ccc(N)c(C)c2)no1
",3.16594,0.645126966237,2.3073515522714083
"CCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O
",3.2591,0.862410291848,2.0308642421171097
"C[C@H](Cc1cccs1)[NH+](C)Cc1cccc(C#CCO)c1
",1.7378,0.814063091281,4.0945722808132405
"COc1ccc(NC(=O)c2cnn3c2nc([O-])c2ccccc23)cc1Cl
",2.8704,0.5961969129860001,2.5352488241829954
"C[C@H]1C[C@H]([NH+]2CCC[C@@H]2CO)CC(C)(C)C1
",1.2408,0.736053988253,5.459932117715686
"COc1ccc(OCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1
",3.7289,0.803054145966,1.7267665190216377
"COc1cccc2c1N(S(=O)(=O)c1ccc(C#N)cc1C)CCC2
",3.0168,0.850321057547,2.388666558295414
"COCC[NH2+]C1CCN(C(=O)OC(C)(C)C)CC1
",0.5957,0.7662531266429999,3.409278220340424
"CN(CCc1cccs1)[C@H](C[NH3+])c1cc(F)c(F)c(F)c1
",2.6229,0.813832393329,3.5081713597865423
"CSc1ccccc1NC(=O)C(=O)NCC[C@@H](O)c1ccco1
",2.1799,0.557960416937,2.7967152699286952
"CC[NH+]1CCC(N(C(=O)[C@@H](C)NC(=O)c2ccoc2)C2CC2)CC1
",0.4561,0.8105803533589999,4.188761822096518
"COCCN1C(N)=[NH+]C[C@]12CCc1cc(Br)ccc1C2
",0.0339,0.840353569962,4.4122798319669965
"Cc1ccc(CC(=O)NCc2cccc(C(N)=O)c2)cc1
",1.95282,0.884416546745,1.629523933339602
"O=C(Nc1cccc(Br)c1)c1cccnc1Nc1ccc(F)cc1
",4.9791,0.637240233094,1.8438227705452024
"CC(C)C[C@](C)(NC(=O)c1cccc2cc[nH]c12)C(N)=O
",2.1878,0.789121997544,3.0234025617968707
"O=C([O-])[C@@H]1CN(c2ncccn2)CCN1C(=O)C1CCOCC1
",-1.3297,0.719003840549,3.2213694173197656
"C[NH+](C)CCN(C(=O)CSc1ccccc1)c1nc2c(Cl)cccc2s1
",3.2195,0.602577648522,3.0460240840582555
"O=C(Nc1cccc(OCc2cccnc2)c1)c1cccc2nscc12
",4.5226,0.542600667257,2.2781753436095133
"C1CCCC([NH+]2CCCN3CCCC[C@@H]3C2)CCC1
",2.2424,0.765740125575,4.24320549864243
"CN1CC[C@H](NC(=O)c2cc(C3CC3)nc3ccc(F)cc23)C1=O
",2.2118,0.942647610027,2.8406362193410644
"O=C(C[NH+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1
",4.0359,0.436761545827,4.342131108287493
"Cc1cccc(C(=O)O[C@H]2CCC[NH+](C)C2)c1
",0.8289200000000001,0.780634390778,3.994111396067781
"COc1ccc(OC)c(-c2csc(Nc3nc4cc(OC)c(OC)cc4s3)n2)c1
",5.1978,0.416513491906,2.320541473884525
"O=C1CC[C@H](C[NH2+]Cc2cncn2C2CC2)N1
",-0.44,0.754225986564,4.2608220860409185
"O=C([C@H]1Cc2ccccc2O1)N1CCCC[C@@H]1c1nccs1
",3.2004,0.84190718869,3.1352462779228576
"CO[C@H](CNC(=O)C[C@H]1CCc2ccccc21)c1ccc(F)cc1
",3.7495,0.8518844505650001,2.9154040396219236
"CCOC1CCN(/C(NCc2cccc(N(C)C)c2)=[NH+]\C)CC1
",0.4095,0.622423088497,3.032194684216436
"COc1ccc(CN2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1
",2.8733,0.814167252068,2.6216041445824594
"O=C(Nc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1)c1ccco1
",2.0267,0.856340422137,3.0677021623187435
"CC(C)n1nc(C(=O)N2c3ccccc3C[C@@H]2C)ccc1=O
",2.4156,0.855179064888,2.7788105390771123
"COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCC[C@@H]3COC)[C@H](O)[C@H]2[C@@H]1C
",2.2144,0.638076818829,4.414580843369063
"COCCc1nc(C)c([C@@H](C)N[C@@H]2CCOc3ccccc32)s1
",3.81482,0.846451109916,3.2848251466416185
"C[C@H]1CCC[C@H](C[NH2+]CCOc2ccc(S(C)(=O)=O)cc2)C1
",1.8586,0.783215001329,3.7139857892799872
"N/C(=N/OCC(=O)N1CCCCCCC1)c1cnccn1
",0.9062,0.512885883773,2.430509698616282
"CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cnc4ccccc4n3)cc21
",4.6798,0.604758723085,2.5138463577805528
"CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(C)cc1
",3.17682,0.556555672277,3.3093363960145394
"N#Cc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccncc2)C3)c1
",1.66448,0.879436641539,4.934235535236
"O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2ccccc2C1
",3.4527,0.8983071267530001,2.5310112951783417
"CCOC(=O)c1c(C[NH+](C)Cc2ccccc2F)nc2ccccc2c1C
",3.07392,0.673034580875,3.3722654700043435
"CS[C@H]1CCCC[NH+](Cc2ccc(OCc3c(C)noc3C)cc2)C1
",3.17084,0.845629040811,4.1476922042500215
"CCCC(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1
",4.7883,0.614758573472,2.8222517540071976
"CC[C@@H](NC(=O)Nc1cc(COC)ncn1)c1ccc(C)c(F)c1
",3.34332,0.834750722129,2.843322786505244
"CCNC(=O)CNC(=O)Nc1cccc(SC)c1
",1.6661,0.716519309569,1.9347268106073001
"CC(C)[NH+]1CCCN(C(=O)Nc2ccn(CCCC(=O)N(C)C)n2)CC1
",0.2824,0.778484280662,3.9429844834599432
"Cc1occc1C(=O)NC1CC[NH+]([C@H](C)C(N)=O)CC1
",-0.76108,0.707656784416,4.1411892159611465
"COc1ccc(CCC(=O)NNC(=O)c2ccc3ccccc3c2)cc1
",3.2422,0.684643418705,1.7631624125405845
"O=C(N[C@H](CO)c1ccco1)[C@H]1CCOc2ccccc21
",1.9955,0.906521383657,3.164802936550945
"CC1CCN(C(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1
",4.61298,0.237736711455,2.5008279521084305
"O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)CC1
",4.5337,0.471508113194,2.916788971591453
"Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c(C)c1
",3.24936,0.762491159791,2.618505558167296
"Cc1cc(C(=O)CO/N=C(/N)C2CCCC2)c(C)n1-c1nccs1
",3.21234,0.370987704667,2.8143219442615135
"c1nc(N2CCOCC2)ncc1C[NH+]1CCC[C@]2(CCOC2)C1
",-0.1014,0.8690505662279999,4.870434815311053
"CN1C(=O)[C@@](O)([C@H]2SC(N)=NC2=O)c2ccccc21
",-0.1927,0.765533527335,3.5860964204736363
"CC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]([NH3+])Cc1cccc(F)c1
",-0.3135,0.616470872669,3.8615270360579954
"CN(Cc1cccc(C#N)c1)C(=O)/C=C/c1ccc2ccccc2n1
",3.77828,0.664873684161,2.268651236176643
"CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(C)ccc2F)C1
",2.52442,0.892671006501,2.5332098768602265
"N#Cc1cc(NC(=O)NCCNC(=O)c2cccnc2)ccc1F
",1.64388,0.7318262997930001,2.1140466048949964
"CC[C@H]1CN(C(=O)Cn2cnc3c(C)cccc3c2=O)C[C@@H]1[NH+](C)C
",0.08642000000000001,0.8789382250229999,3.9206960504038673
"CCCSc1nnc(NC(=O)[C@@H]2CC(=O)c3ccccc3O2)s1
",3.0127,0.652992168551,2.8782365501869
"CCN(C(=O)CN1CCN(C(=O)C[NH+](C)C)CC1)c1ccccc1
",-0.6718,0.783643160337,2.8621636880313504
"CCCCOc1ccc(/C=N\NC(=O)c2ccco2)cc1
",3.2224,0.475174592642,1.9663185258546176
"CC(C)[C@@H](Sc1nc(N)c(C#N)cc1C#N)C(=O)NC(C)(C)C
",2.43856,0.8184394215880001,3.341673613123961
"Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)[C@H]3CCCN(C(N)=O)C3)cc2)n1
",2.45704,0.8663499782140001,2.940154160680631
"CC(C)(Cn1cnccc1=O)C(=O)NN
",-0.7406,0.407883323562,2.9523592726500714
"C[C@@H](NC(=O)Nc1cc(C(F)(F)F)ccc1F)c1ccc(C#N)cc1
",4.59888,0.758932927561,2.5264316826616118
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(-n2cccc2)cc1
",3.7837,0.7504496192739999,2.7427349499171427
"C[C@@H]1CC[C@H](C(N)=O)CN1c1nnc(-c2ccccc2)s1
",2.2953,0.945582889917,3.0500622808132407
"CSc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
",4.0519,0.726560442877,1.931266248806072
"COc1coc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1=O
",3.474,0.594832797031,2.3951078117112363
"O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br
",3.5586,0.65977665721,2.878937786061597
"CC[C@@H](C)NC(=O)CS[C@@H]1N=C2N=NC(C)=C2C(=N)N1c1cccc(OC)c1
",3.56227,0.712641160403,4.01488431155261
"C=CCCCC(=O)Oc1ccccc1F
",3.0874,0.317532253059,1.9752935583643565
"O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccccc1Cl
",4.8459,0.8319723590479999,1.8164068736702728
"COC(=O)c1cccc(COC(=O)c2cccc([N+](=O)[O-])c2)c1
",2.7384,0.475552659103,1.807670061435372
"Cc1cccc(CN[C@@H](C)[C@H]2CCC[NH+](C)C2)c1
",1.39782,0.830667755245,4.238469531631537
"Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccn1
",2.42682,0.922780251241,1.9604785053474851
"C[NH2+][C@H](C)c1cc(F)c(C)cc1SCc1cccc(C)c1
",3.98904,0.797428435792,3.4432352855159856
"CCOC(=O)CCC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-]
",-1.3045,0.58865104199,3.4725552962132804
"COc1ccc(C[NH+]2C[C@@H]3CC[C@H](C2)N(C(=O)Cn2cc(C)cn2)C3)cc1
",0.90602,0.865173534261,4.9576295806258575
"COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc(C)c(C)s3)nn1-c1ccccc1)C2
",4.78634,0.401634651069,2.4922347770535858
"O=C(Cc1c(F)cccc1F)Nc1ccc(OC[C@@H]2CCCO2)cc1
",3.7038,0.8425033647910001,2.44381007632677
"Cc1ccc(CNC(=O)COC(=O)c2cccc(F)c2)cc1C
",2.91574,0.855829925913,1.7409467441276796
"C[NH+]1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)CC1
",1.06848,0.7704670053899999,4.810914079880488
"C[C@H](Oc1cccc(C=O)c1)C(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",3.5921,0.795039416249,3.1121258236567906
"CCOC(=O)c1nc2c(=O)oc3ccccc3c2n(C)c1=O
",1.2166,0.4060851900370001,2.4911140255348023
"CCOc1cc(C(=O)NNc2cc(C#N)cc(Cl)n2)ccn1
",2.15728,0.64939417635,2.602923109047799
"O=C(c1ccc(F)cc1)N1CC[NH+](CCCc2ccccc2)CC1
",1.7992,0.8961645721870001,2.934917639154853
"COc1ccc(-c2csc3ncnc(NC[C@@H](O)c4ccccc4)c23)cc1
",4.5124,0.494731944537,2.6123398409365417
"O=C([O-])c1ccc(CNc2nc3ccccc3o2)o1
",1.3964,0.767061759717,2.735892859608434
"O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)c1
",3.2608,0.607104335674,2.260568423376484
"CC(C)(C)OC(=O)NC[C@@H]1CCC[NH+](CN2CCCCC2=O)C1
",0.7759999999999999,0.815572460338,4.221960308354904
"O=C([O-])CC1CC[NH+](CCC(=O)NC2CC2)CC1
",-1.91,0.616841129933,4.3044655798380695
"CC(C)CC[C@H]([NH3+])Cc1cc(F)cc(Br)c1
",3.1774,0.849600287122,3.470027217108477
"O=C(NCCNC(=O)c1ccccc1O)Nc1cc(-c2ccccc2)on1
",2.5987,0.499112757353,2.1112963760392045
"COC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)on1
",2.7597,0.915640242782,2.4843199652118937
"Cc1ccc(NC(=O)C[NH+]2CC(c3nc(-c4cccs4)no3)C2)c(C)c1
",2.03574,0.725318935025,3.1818791776133493
"Cc1nc([C@@H]2CCCN(C(=O)C3CCCC3)C2)nc2c1CCC(=O)N2C
",2.59022,0.814734187827,3.1190891092395687
"Cc1ccsc1[C@H](CNC(=O)c1cc2n(n1)CCC[NH+](C)C2)[NH+](C)C
",-0.7129800000000001,0.686364228562,5.162580665788481
"Cc1ccc([C@H]2CCCCN2C(=O)CNC(=O)c2ccc(C#N)cc2)cc1
",3.3503,0.890588009418,2.45069017161852
"NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1
",-0.0885,0.799429725465,1.927746503743064
"Cc1nc(C(=O)N2CCC[C@@H]2[C@H]2CCC[NH2+]2)n[nH]1
",-0.55648,0.7686364542899999,4.618535684006122
"CCOc1ccc(-c2nc(CS(=O)(=O)[C@@H](C)C(C)C)cs2)cc1
",4.1681,0.720377764266,2.8809900966404456
"COc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)c(C(=O)[O-])c1
",0.7426,0.844999720476,2.7832444301487698
"COc1ccc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)cc1
",3.6417,0.8489941887350001,2.0868432049264958
"O=C(CCc1ccccc1)/N=C1\N=N[C@@H](SCC(=O)N2c3ccccc3[C@@H]3CCCC[C@@H]32)S1
",5.7906,0.517411866263,4.084630692391476
"Cc1c(NCC(=O)NC(=O)NC2CCCC2)cccc1[N+](=O)[O-]
",2.08352,0.5700067499620001,2.178917897973834
"CC(C)C[C@@H](CCO)CNC(=O)N1CC2(CCCC2)c2ccccc21
",4.0727,0.7868950369769999,3.561144268589575
"CC(=O)CSc1ncc2cnccn12
",1.4104,0.721298651494,2.7428609703075217
"C[C@H](C[NH2+]Cc1cn(C)nc1-c1ccccc1)Oc1ccccc1
",2.6180000000000003,0.724332379727,3.2968382924917936
"O=C(COc1ccc(Cl)cc1)NNC(=O)CSc1nc2ccccc2[nH]1
",2.5348,0.442970750936,2.063751335617507
"O=C(CSc1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1
",1.9986,0.800349177388,1.9320568559460616
"CC(C)C[C@](C)(NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(N)=O
",2.6335,0.596418827266,2.98207882632677
"CCC(C)(C)[C@@H]1CC[C@@H](C[NH3+])[C@H](Sc2ccncc2)C1
",3.6367,0.8766995483390001,4.2271249592081785
"C[C@@H](NC(=O)N(CC(=O)[O-])CC(F)(F)F)c1ccncc1
",0.4664,0.8741380224519999,3.3643931199229566
"O=C(N[C@H](c1ccccn1)C1CC[NH+](Cc2cccc(F)c2F)CC1)C1CC1
",2.4222,0.801100833052,3.8752577309666365
"CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc3ccsc3c2=O)cc1
",4.9411,0.408281124377,2.255861006973184
"CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)CC1
",4.05764,0.591821317555,2.2579261594350233
"Cc1cc(C)n2nc(S[C@H](C(=O)N3CCCC[C@H]3C)C(C)C)nc2n1
",3.25884,0.769506906953,3.4792686256547034
"COc1ccc(NC(C)=O)cc1NC(=O)c1cccn1C
",2.2444,0.907654296102,1.9272953445700995
"CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ncn2CC(N)=O)cc1
",2.1059,0.7611078169,2.1572712361766424
"O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc2c(c1)OC(F)(F)O2
",2.3048,0.482727088769,2.568033335617507
"CC(C)C[NH+]1CCN(C(=O)NCc2ccc(F)cc2)CC1
",0.8918,0.863111348492,3.307605028515612
"Cc1nc(NC(=O)c2cc(F)ccc2F)sc1C(=O)N(C)C
",2.68382,0.939664918712,2.1413642959090518
"Cc1csc([C@@H]2CCCN(Cc3ccoc3)C2)n1
",3.42412,0.8310106798610001,2.933621835082537
"O=C(Nc1ccnn1C1CC[NH+](Cc2ccccc2OC(F)F)CC1)c1cccc(F)c1
",3.2959,0.576766653956,3.336343682195269
"C[C@H]1CN(C(=O)COCC(F)(F)F)[C@H](C)CN1C(=O)OC(C)(C)C
",2.4216,0.7810297030910001,3.3284714147432988
"Cc1ccc(Oc2ccccc2)c(NC(=O)[C@@H](C)NC(=O)C2CCC2)c1
",4.03062,0.7949757033239999,2.2645875656517216
"Cc1nonc1C[C@@]1(C(=O)[O-])CCOc2ccccc21
",0.39092,0.821006405552,3.697402671978813
"COc1ccc(C(=O)n2nc(-c3ccccc3)nc2NCc2ccc(F)cc2)cc1
",4.3934,0.495909110879,2.09466925820238
"Cc1noc(C)c1CC(=O)O[C@@H](C)Cn1cccn1
",1.6623400000000002,0.773556420923,3.0640457735149944
"CSCc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1
",3.9883,0.637674380334,2.0848694433035035
"Cc1nc(/C=C/C(=O)N2CCN(c3nccs3)CC2)cs1
",2.27002,0.8158500616399998,2.552807554858399
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)N[C@@H](C)c1ccccc1)CC3
",3.7834,0.661859968903,2.6748792694281747
"COc1cccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c1
",4.1747,0.489251752313,2.2535050823304883
"C[C@@H](CCc1ccco1)NC(=O)[C@@H]1CCc2nc(N3CCCC3)ncc2C1
",2.9122,0.841590227591,3.2735709708072145
"CCS(=O)(=O)C[C@@H](C)NC(=O)NCc1ccn(C)c1
",0.6475,0.8204344869239999,3.077794548380528
"CC(C)c1nc([C@@H](C)NC(=O)[C@H]2Cc3cc(F)ccc3O2)cs1
",3.5865,0.906517718071,3.2432730487395194
"CCOc1cccc([C@H](C)NC(=O)N[C@@H](C)c2ccccc2)c1
",4.2067,0.8060642896179999,2.460627190751355
"O=C1[C@H]([C@@H]2NCCC3=c4ccccc4=[NH+][C@H]32)C(O)=N[C@H](O)N1c1cccc(Cl)c1
",-1.1696,0.527190763826,4.955890117515676
"CC(C)c1ccc(S[C@H](C)[C@@H](C)C(=O)[O-])cc1
",2.6766,0.752314626644,3.4656221652985506
"COc1ccc([C@@H](C[NH3+])[NH+]2C[C@@H](C)C[C@@H](C)C2)cc1
",0.539,0.834730796512,4.986629181748845
"Cc1ccc(N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
",3.3924199999999995,0.8660454422570001,2.3280157581309293
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)CNC(=O)c1cc2ccccc2[nH]1
",-0.7673,0.572500743546,3.6566473212977795
"Cc1cc(C)cc(OCC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1
",4.52256,0.399314012717,2.601117279166857
"Oc1cccc(CN2CC[NH2+][C@@H](C3CC3)C2)c1
",0.5498,0.815766163423,3.779529778348613
"Cc1nc2sccn2c1C[NH2+]C1(CCO)CCOCC1
",0.69922,0.868466042459,3.921557970457751
"CNC(=O)[C@@H](CC(C)C)N[C@H](C)C[C@@H]1CCCCC[NH2+]1
",1.0213,0.662750918619,4.493018720446936
"C[C@H](C#N)C[NH2+][C@@H](C)c1ccoc1
",1.06368,0.7612263221819999,4.8762076411591275
"CC[C@H](Oc1cc(C)ccc1Cl)C(=O)N1C[C@H](C)O[C@@H](C)C1
",3.44162,0.833011903476,3.205066422102398
"C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1sc2ccccc2c1Cl
",4.7914,0.596777639283,2.6459745972194235
"CCCOCC(=O)N1CCCc2cc(Cl)cc(F)c21
",3.1849,0.783752485586,2.3888605545549972
"Cc1cc(NC(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)no1
",2.66162,0.907857059812,2.793183435609169
"C[C@@H]1CCCN(C(=O)N[C@@H]2CCCCC[C@@H]2[NH3+])C1
",1.3711,0.689552162172,3.7671165904550663
"Cn1c(CSc2n[nH]c(=O)n2C2CC2)nc2cc(Cl)ccc21
",2.7387,0.740461382555,2.514271992422488
"COC(=O)c1ccc(CNc2ccccc2C(C)C)nc1
",3.6037,0.8307389269230001,1.9735304522444248
"C[C@@H](NC(=S)NNC(=O)Cc1c(F)cccc1Cl)c1ccccc1
",3.2781,0.564994055456,2.509175828985152
"C[NH+](C1CCCC1)[C@H]1CCCC(C)(C)[C@H]1O
",1.3833,0.738235411807,4.925000421382854
"CCC[NH2+]CC(=O)N(C)[C@@H](C)Cc1cccs1
",1.1109,0.73770036207,4.034849849159261
"C[NH2+]C1CCN(c2cccc(C(F)(F)F)c2)CC1
",1.8674,0.86469398875,3.0329705029149916
"CC(C)(CCl)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
",4.1516,0.7633024051170001,2.528365887638646
"COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2Cc2cccnc2)c1
",3.0706,0.537094436028,3.0585380574624517
"CC(C)NC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C=O)c2)cc1
",3.0433,0.740185347167,2.3728787142291736
"CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21
",4.31182,0.5373859378,3.3325898969357377
"Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1
",3.119,0.859163085453,1.5360136160371631
"O=C(CCC1CCCC1)N1CCc2nc(-c3cnccn3)nc(O)c2C1
",2.4943,0.906808167421,2.7113136999899763
"Cn1cnc2ccc(O)cc2c1=O
",0.6391,0.652103615995,2.0831743653934414
"Cc1nn(-c2ccccc2)c(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C#N
",3.4269,0.7903477681129999,4.885278242147754
"CCn1c(SCC2=N[C@H](C)SC2)n[nH]c1=O
",1.2172,0.834733686535,3.9498515462676913
"Cc1nc2sccn2c1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.9666200000000003,0.425352573164,2.7773404962977093
"Cc1ccc([C@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2C)N2CCOCC2)cc1
",2.56344,0.545493445359,2.7595303856029774
"COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C
",3.95324,0.5058765030560001,2.4766056985088163
"Cc1nc(-c2ccc(N3CCN(C(=O)NCc4cccc5ccccc45)CC3)[nH+]c2)no1
",3.04412,0.532594131626,3.0435273725105016
"COc1cc(F)c([C@H](C)NC(=O)CO[C@H]2CCCC[C@H]2C)cc1OC
",3.6154,0.792666430422,3.171261391393286
"C[C@H]1CO[C@@H](CO)CN1Cc1cccc(OCCCC#N)c1
",1.95078,0.784395816701,3.199952786798597
"CN(C)C(=O)CCc1cccc(NC(=O)CCc2ccccc2)c1
",3.2787,0.835221515612,1.7453907225420549
"COCc1ccccc1NC(=O)CSCc1cn2cc(C)ccc2n1
",3.66102,0.683851889866,2.354320466945873
"CC(C)(C)C(=O)NC[C@@H]1CCCN(C(=O)C=C2CCSCC2)C1
",2.8407,0.79946997233,3.441955824662424
"C[C@@H](CC(=O)N1CCC[C@@H](c2n[nH]c(=S)n2C)C1)C1CC1
",2.6198900000000003,0.867343217295,3.462696126967087
"N#Cc1cc2c(nc1NC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1)CCC2
",3.83758,0.896009983794,3.2135558790868086
"Cc1cccc([C@H]2Nc3ccc(O)cc3[C@@H]3C=CC[C@@H]23)c1
",4.52712,0.566799842388,3.3088588417160327
"C[C@@H](C(=O)N1CCC[C@@H]1c1noc(C2CC2)n1)n1cccn1
",2.0682,0.867429234479,3.4429110285568387
"COC(=O)[C@H](C)SCC(=O)N(C)Cc1ccc(C)o1
",1.84112,0.7514005657439999,2.8295927384257755
"Cc1nc2c(N3CCSCC3)nc(N)nc2n1C
",0.80712,0.83466234344,2.8189846567611454
"COc1cccc2cc(C(=O)OCc3cc(-c4ccc(F)cc4)on3)c(=O)oc12
",3.9527,0.360361098072,2.323831186581467
"COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2cccnc2)C1
",2.7523,0.930610582129,2.4380547320050816
"COc1ccccc1[C@@H](O)[C@H]1CCOC2(CCOCC2)C1
",2.7044,0.926081226145,3.793847999904101
"Cc1cc[n+](/C(C(=O)c2ccccc2)=C(/[S-])NC[C@H]2CCCO2)cc1
",2.60702,0.373687571403,3.4672869994036937
"Cc1ccccc1[C@H](C)NC(=O)Cc1ccc(N2CCCC2=O)cc1
",3.54172,0.886324165626,2.3829861597503883
"CC(C)c1cc(C(=O)N[C@H](C)[C@H]2CCCO2)cs1
",3.1688,0.896764573941,3.241968855603754
"Cc1cnn(CCC(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)c1
",2.2166200000000003,0.874259611616,2.331805707039768
"C[C@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)N1CCC[C@@H]1c1cccs1
",3.4986,0.669408951637,3.117959666582196
"N#C[C@@]1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCSC1
",0.8450799999999999,0.8928199539489999,3.2381951528899897
"C/C=C(C)\C([O-])=C(/C#N)C(=O)Nc1cc(Cl)cc(Cl)c1
",3.03608,0.3988582873080001,3.0798115863928883
"C[NH+](C)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCCO3
",2.9308,0.555217836495,3.1616500322737258
"Cn1c2c(c(=O)n(C)c1=O)CC[C@H](c1ccccc1)O2
",1.1503,0.792173195237,2.9821460641129924
"CC[C@@H](CO)NC(=S)Nc1cccc(C)c1
",2.05232,0.705751936672,2.446255042771188
"O=C(N[C@@H]1C=C[C@H](C(=O)[O-])C1)c1cn2ccccc2n1
",-0.2413,0.806027548397,3.933950893019472
"CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1cccs1
",3.63512,0.479622311515,2.507697797155968
"Cc1noc(C)c1CCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
",4.04146,0.556567276899,2.828990131878509
"CCCc1nc(C[NH+]2CCCC[C@@H]2C(=O)[O-])cs1
",-0.2171,0.829974007192,4.914290104472533
"CC[C@H](Oc1c(C)cc(Br)cc1N)C(=O)[O-]
",1.24702,0.8554920826279999,3.4794130847292286
"Cc1nn(C)cc1C[NH+]1CCN(c2c(N)cccc2Cl)CC1
",0.8692200000000001,0.8379819223639999,3.742528568104872
"CC1=Nc2c(c(O)nn2C2CCCC2)[C@@H](c2cccnc2)S1
",3.9849,0.87842738331,3.68692210118304
"C[C@H](NC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1ccc(C(C)(C)C)cc1
",2.2721,0.8422137544320001,2.8504098019881496
"COc1ccc(Cl)cc1/N=C(/[S-])Nc1ccccc1C
",4.30352,0.499675146416,2.630253982204625
"Cc1cc(C)nc(CCNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2ccccc2F)n1
",-0.13516,0.623040612746,4.149916489969839
"O=C(CC1CC[NH+](CN2Cc3ccc(F)cc3C2=O)CC1)N1CCCC1
",1.0464,0.8842572057889999,3.447271951002122
"COc1ccnc(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1
",1.9096,0.911903954724,2.3559805000439
"O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",2.0359,0.843681830012,2.461813678710301
"COC(=O)[C@H](N[C@@H](C)c1cccc(N2CCCC2)c1)c1ccccc1F
",3.9908,0.766980528759,2.895637505354088
"COc1ccc(Cl)c(NC(=O)N2CCC(N(C)c3ccccc3)CC2)c1
",4.4813,0.8214829255580001,2.066328242062413
"COc1ccc(CNC(=O)NCC2(c3cccs3)CC2)cc1
",3.2877,0.844349257009,2.192567313230713
"CCCN(CC#N)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.86908,0.7262390402359999,2.950797703497276
"C[C@H](CCO)C[NH2+]C[C@H]1COc2ccccc21
",0.7445,0.778165242486,4.1738024478731175
"CC(=O)Nc1ccc(OCCOc2ccccc2C)cc1
",3.41122,0.810633862341,1.5802820819706316
"COc1ccccc1C1(c2nnc(-c3ccc(F)cc3)o2)CCOCC1
",3.9808,0.684511719225,2.5142027688158883
"CC1(C[NH+]2CCN(Cc3cccs3)CC2)COC1
",0.4851,0.872172608179,3.95445802954221
"O=C(COc1ccccc1-c1ccccc1)NNC(=O)Nc1cccc(Cl)c1
",4.2387,0.542455625634,1.8890314762865952
"CN(C(=O)c1cnc(Oc2ccccc2)cn1)[C@@H]1CCC[NH+](C)C1
",1.018,0.923439698925,3.9785498590199184
"CC(C)(CNC(=O)N[C@H](CC(F)(F)F)c1ccc(Cl)cc1)c1ccncc1
",5.0055,0.687463881445,2.9466394277677743
"C[C@H](CCc1ccc(O)cc1)[NH2+][C@H](C)c1nc2c(s1)CCCC2
",3.3732,0.8360639000839999,3.8860880837045553
"CCCN1C[C@@H](NC2CC[NH+](Cc3cccnc3)CC2)CC1=O
",0.2294,0.8089669527500001,4.10458153505278
"COc1ccc(C)cc1-n1nnc(C(=O)Nc2cccc(F)c2)c1C
",3.2841400000000003,0.777785292235,2.0588903570557626
"COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)c2c1
",3.8757,0.392818636312,2.391355656174465
"CCOC(=O)C1=CN=N[C@@H]1S(=O)(=O)N(CC)c1cccc(C)c1
",2.3900200000000003,0.7459412392579999,3.5543351515855
"Cc1cc(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(C)n1C1CC1
",0.7611399999999999,0.8886742268100001,4.152460226228043
"Cc1occc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
",1.57102,0.663047223715,2.077206219901665
"O=C(CCC(=O)c1ccccc1)Nc1ccc2nc(N3CCOCC3)sc2c1
",3.7345,0.625607592447,2.1028677698033764
"COc1ccc(/C=C/C(=O)OC[C@H]2COC(C)(C)O2)cc1F
",2.5422,0.6166562014720001,2.8781169703507565
"O=S(=O)(/N=C(\[O-])CCOCC(F)(F)F)c1ccccc1Cl
",1.7565,0.450604006993,2.9932598292233776
"Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3O)n2CCO)n(C)c1=O
",0.3401,0.3993403777790001,2.7995966479087078
"O=C(NCc1nc(-c2ccncc2)no1)[C@H]1COc2ccc(F)cc2C1
",2.1382,0.7747602268989999,2.8336277020834237
"CC1(C)C[C@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)[NH+]=C([S-])N1
",1.8667,0.688992071964,4.803297929557244
"COc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)cc1OC
",3.89534,0.369015586427,2.5765217744214297
"Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1[C@H]1CCS(=O)(=O)C1
",0.81062,0.769111156496,3.3459680427415464
"O=C(NCCOc1cccc(Cl)c1)N1CCC([C@@H](O)c2ccccc2)CC1
",3.874,0.7143541227789999,2.553692346366848
"CC[C@@H]1CCCN(C(=O)Nc2ccc(OC)nc2)C1
",2.7441,0.907137651699,2.5202622708541345
"O=CN[C@@H](CCS[C@@H]1CCO[C@]2(CCOC2)C1)C(=O)[O-]
",-0.6877,0.653941540574,5.1217691377041685
"CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(Cl)c(Cl)c1
",4.243,0.790112928762,3.402256885242328
"O=C(NCc1ccccc1F)NNC(=O)c1cc(Br)c[nH]1
",2.0605,0.638494786264,2.2752545721922743
"C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",4.2422,0.755065346301,2.919403320443944
"CCCCn1nc(NC(=O)c2cccc(OC)c2)c2cc3ccc(C)cc3nc21
",4.95392,0.485630881518,2.267458990103245
"Cc1cc(C(=O)[C@]2(C)CCCO2)c(C)cc1Cl
",3.70864,0.729390068606,3.1936432313552325
"CC(C)Cn1ncc(C(=O)N2CCN(C)C[C@@H]2C(C)C)c1C(F)F
",2.8889,0.819518800177,3.31651231721707
"COc1ccc(F)c(C(=O)N2CC[C@@H](C)[C@H](O)C2)c1F
",1.8163,0.907628008002,3.043893942951996
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
",2.79212,0.7089316566539999,2.8850201979306807
"C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccnc(Oc2ccccc2)c1
",3.5073,0.8057945573090001,2.870496457537038
"C[C@H]1C(=O)NC(=O)CN1C(=O)[C@H]1CSc2ccccc21
",0.7494,0.788209962179,3.5248784667615194
"CCN(CC(C)(C)O)C(=O)N1CCC(OCC(=O)[O-])CC1
",-0.5699,0.738085563195,3.148682906146456
"CC[C@H]1CCCC[C@H]1NC(=O)[C@](C)([NH3+])CC
",1.482,0.7581179637309999,4.029775368528732
"C[C@@H](c1ccc2ccccc2n1)[C@@H](C)OC(=O)CCC(=O)N1CCOCC1
",2.909,0.725368297676,3.1431475992420683
"Cc1nc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c2cc[nH]c2n1
",2.1661200000000003,0.7404905431800001,2.2536898671634638
"Cc1ccc(CC(=O)c2cc(Cl)ccc2Cl)nc1
",4.12222,0.761318185729,2.0095735798380687
"CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]([NH2+]C[C@H](O)C2CC2)C1
",0.7665,0.7097622385789999,4.411029629537847
"N#Cc1ccc(OC(F)F)c(NC(=O)NCCc2ccccn2)c1
",2.91888,0.843957507295,2.239788007609929
"Cc1ccc(CN(C)C(=O)CN2CCC[NH+](CC(=O)N(C)C)CC2)o1
",-0.77478,0.764259735412,3.972898119805031
"CCn1cc(C(=O)NCC(C)(C)c2cccc(C(F)(F)F)c2)cn1
",3.6294,0.8807318851579999,2.3545961175994865
"CCc1ccc2c(C[NH+](C(C)C)C3CCOCC3)cc(=O)oc2c1
",2.3277,0.857028282955,3.8620673228731786
"O=C(NCC(=O)OC1CCCCC1)Nc1cnn(-c2ccccc2)c1
",2.8697,0.812083479679,2.225073575481172
"COc1ccc(CNS(=O)(=O)c2cc3c4c(c2)[C@@H](C)C(=O)N4CCC3)cc1
",2.57,0.855040634995,2.8322764011784334
"O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nnc(-c3cnccn3)o2)C1
",2.0949,0.6945892851279999,2.8377523984396986
"COc1cc(CN2C[C@@H](C)C[C@H]([NH3+])C2)ccc1OC(F)F
",1.7489,0.907967853308,3.5037690712641694
"CCOc1ccc(C2=CCN(C(=O)Nc3nc(C(C)C)nn3C)CC2)cc1
",3.6584,0.849674802383,2.6586223181133253
"COc1c(C)cc(C[NH+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)cc1C
",0.89484,0.868552369552,4.224995643475567
"O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1
",3.38,0.8875375943230001,1.8597839745585816
"O=C(CCCn1cncn1)N1CCC(c2nc3ccccc3[nH]2)CC1
",2.3408,0.7750966770919999,2.392456017881424
"C[C@@H](c1cccnc1)N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1
",3.1972,0.768621685206,2.9054867999371474
"CCCCC[C@@H]([NH2+]C)c1ccc(F)cc1
",2.6403,0.692747987922,3.3685087171958026
"Cc1cc(C)n([C@@H](C)CC(=O)NCc2ccc(N(C)C)cc2)n1
",2.83344,0.885596897361,2.6710362504865994
"COCC1CC[NH+]([C@@H]2CCCC(C)(C)[C@@H]2[NH3+])CC1
",0.1169,0.759295620042,5.355786394065293
"COC(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)s1
",4.0938,0.8302114941069999,1.945777054132696
"Cc1cccc(SCC(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c1
",2.70262,0.6111995632399999,2.881893226254313
"CC[C@@H](NCc1c(F)c(F)cc(F)c1F)c1c(C)nn(C)c1C
",3.83424,0.646387142649,3.1835543193030293
"Cc1ccnc(-n2c(C)ccc2C)c1
",2.79756,0.665092214586,2.1871740768163974
"O=C(CCSc1ccc(Cl)cc1)NC1CC1
",3.1008,0.809236206433,1.829354629194485
"CCOC[C@@H]1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3CC)C1
",1.9636,0.90082464824,2.950004879434264
"C[C@@]1(c2cc(F)ccc2F)NC(=O)N(Cc2ccc(Br)cc2)C1=O
",3.6945,0.78418931625,2.5710176930911963
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(C#N)cs1
",2.99248,0.875748172879,2.344675461332676
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O
",3.6173,0.60592687592,3.81949896716668
"COc1cc(OC)c(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1Cl
",4.7213,0.621825259146,1.9221789953739667
"COC(=O)c1sccc1S(=O)(=O)N1CCC(C(=O)N2CCCCC2)CC1
",1.9479,0.7255837035330001,2.2455028298219317
"CCOC(=O)[C@H](NC(=O)c1c[nH]c2nccc(Cl)c12)[C@H](C)CC
",2.9239,0.786726581376,3.2033032685197402
"Nc1nc(Cn2cccc(C(F)(F)F)c2=O)nc2sc3c(c12)CCCCC3
",3.7712,0.651841781049,2.6708233302590743
"CC[NH+](CC(C)C)[C@@H]1CCCC(C)(C)[C@@H]1[NH3+]
",0.7364,0.723372858427,5.598011760044191
"O=C(CCC(=O)N1CC[NH+](C2CCCC2)CC1)Nc1nccs1
",0.5315,0.8399535256890001,3.5722669830771627
"CC(C)[C@H](C)SCC(=O)N[C@H](C)c1ccccc1
",3.6415,0.828216150235,2.827006237079422
"COc1ccc(C(=O)N2CCC(n3c(C4CCC4)nc4cccnc43)CC2)c(OC)c1OC
",4.2019,0.537910171222,2.535251847362112
"NC(=O)[C@@H]1CCCN1C(=O)c1scnc1C1CC1
",1.1104,0.900677184506,3.11524157383435
"CC[NH2+][C@H]1[C@@H](Oc2ccccc2F)CCCC1(C)C
",2.7351,0.886126860159,3.961368939174093
"CCOC(=O)CCN1CC[S@@](=O)C(C)(C)C1
",0.7825,0.700249690394,3.5449799899170653
"O=C1NC(=O)N2CCN(C(=O)[C@H]3CCC[NH+]3Cc3ccccc3)C[C@@H]12
",-1.0035,0.726402200004,4.411091993399976
"CCN(C(=O)COc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
",1.2401,0.8296901982479999,2.5770437735796445
"CC(C)(C)C[C@H]1CCC[NH+]1Cc1nnc(-c2ccccc2F)o1
",2.8592,0.935504237728,4.296103167082715
"Cc1nn(C)cc1-c1cc(C(=O)N2CCC([C@@H]3CC(=O)c4cc(F)ccc4O3)CC2)no1
",3.4088199999999995,0.6100402789079999,3.3178829029180013
"C[NH2+]CCOc1c(C)cc(C)cc1C
",1.18386,0.7245482423190001,3.139673703101045
"C[NH+](CCCNC(=O)C1=Cc2cc(F)ccc2OC1)CC(F)(F)F
",1.1848,0.607058694976,3.9519995112730135
"C[C@H](SCc1cccc(C(=O)N(C)C)c1)c1cccs1
",4.4443,0.7783816518619999,2.7796114487283776
"CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1Cl
",4.0543,0.462210547141,2.3729604733355973
"C[C@H](NC(=O)N(C)CCc1ccc(F)cc1)c1cccc(-n2cccn2)c1
",3.9565,0.6933427937350001,2.654964097692446
"Cc1c(C)c(C)c([C@@H]([NH3+])CO)c(C)c1C
",1.504,0.7673527213249999,3.688162100654449
"Cc1nn(C)c(C)c1[C@H](OC(=O)c1cnn(C(C)C)c1C)C(F)(F)F
",3.58316,0.764613610919,3.404149336681801
"Fc1ccc(-c2n[nH]cc2C[NH+]2CCC(n3cncn3)CC2)cc1
",1.2273,0.7665325691310001,3.9149658484103864
"O=C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)NCc1ccco1
",2.6161,0.736876047999,2.1969800273854325
"CCNC(=O)[C@@H]1CCN(C(=O)c2csc3nc(-c4cccc(OC)c4)cn23)C1
",2.6696,0.7141589395379999,2.8579704232743293
"Cc1c(NC(=O)c2csc(-c3cnccn3)n2)cccc1C(N)=O
",2.25972,0.758828969128,2.2576637994651314
"CC(C)c1ccc(NC(=O)c2ccc(-c3nccnc3N3CCOCC3)cc2)cc1
",4.3559,0.658081780895,2.1374634226586138
"O=[N+]([O-])c1cc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)ccc1Cl
",4.7559,0.366770018911,2.285934104848277
"CC(=O)C1(O)[C@H](C)C[NH+](C)C[C@H]1C
",-0.893,0.584414897891,5.323020228571715
"COc1cccc(-n2cnnc2SCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1
",2.0038,0.761888519913,3.071812410100509
"O=C1C[C@H](c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3
",2.6606,0.869750447228,2.9283577600664734
"C[S@](=O)c1cccc(NC(=O)NCCC[NH2+]C2CCCCC2)c1
",1.8317,0.668127906942,3.76249599074634
"O=C(/C=C/c1cccnc1)NNC(=O)c1cccc([N+](=O)[O-])c1
",1.4642,0.508784839896,2.1506079386543067
"CC[C@@H](NC(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1ccc(C)cc1
",1.35182,0.862287961463,3.7160411679993857
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NC1CCN(c2ccccc2)CC1
",3.0344,0.819865862299,3.4057907082254553
"Cc1ncc([C@H](C)[NH2+]CCCN2CCN(c3ccccc3)CC2)s1
",2.28822,0.783750551505,3.45160268809619
"C[C@@H]1OCC[C@H]1C(=O)N(C)Cc1cccc(F)c1
",2.2091,0.8262742846100001,3.0702599325268323
"OCC[NH+](CCN1CCOCC1)Cc1ccc(O)cc1O
",-1.1928,0.536544360827,3.964204383659221
"O=C(CCNc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1
",4.8174,0.767053634408,1.8076539822046251
"CCN(CC#N)CCC(=O)NC1CCCCC1
",1.67088,0.720783719496,2.3057540818405564
"O=C(COc1cccc(-c2nnco2)c1)NC1CC1
",1.394,0.886895139678,2.1646131393287154
"CC(C)[C@H](CCO)NS(=O)(=O)c1cccc(F)c1F
",1.6501,0.8448884464659999,2.8735661682900293
"CN(C(=O)c1csc(C#CCCO)c1)[C@H]1CCC[NH+](C)C1
",0.2311,0.804709709385,4.723422463342576
"C[NH2+][C@H](C)c1cc(F)c(C)cc1Sc1ccc(Cl)cn1
",3.58792,0.911625506007,3.732188936240866
"CS(=O)(=O)CCN1CCN(c2nccc3occc23)CC1
",0.9944,0.850966237081,2.4214405435090924
"COc1ccc2oc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2c1
",3.86588,0.674250807298,2.3792618259738845
"O=C(NCCCN1CCCC1=O)c1sc2ncccc2c1-n1cccc1
",2.8293,0.675857204025,2.579773416589166
"COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(N)s2)c(OC)c1
",4.1403,0.556602263573,2.1388098779219384
"CC[C@@H](Cc1nc2ccccc2n1CC)[NH2+]C
",1.5705,0.8416065198010001,3.5296484989137613
"Cn1ccc2ccc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)cc21
",0.8677799999999999,0.8037541625939999,3.2671095894553224
"Cc1ccnn1CC(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
",0.99862,0.8555373093109999,3.758340922120759
"O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(c2ccccc2)CC1
",2.7429,0.512870856558,2.1304707925259105
"Cc1ccc(C)c(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)c1
",3.19056,0.7173257752500001,2.3613551352447644
"Cc1ccc(C(=O)[O-])c(NC(=O)CN2C(=O)/C(=C/c3ccccc3C)SC2=S)c1
",2.50684,0.584153439938,2.595550883059687
"CC(C)[C@@H]1CCC(=O)[C@@H](C[C@H](O)C(F)(F)F)C1
",2.9411,0.8304745283339999,3.892138807595357
"C[NH+](CC(=O)Nc1c[nH]cc(Br)c1=O)Cc1ccccc1
",0.7908,0.758085283681,3.982848386266783
"C[C@H]1SCCN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)[C@@H]1C
",3.3654,0.7991772475069999,3.6697276756225246
"COc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc2c1OCCO2
",1.4912,0.544270942228,2.611620067732128
"CC(C)n1nccc1NC(=O)c1cc2ccccc2n1Cc1ccccc1F
",4.8584,0.517307245754,2.303317736970355
"CC(C)[C@](C)(C#N)NC(=O)COc1ccc(C=O)cc1
",1.93238,0.808476374978,2.6767163022082325
"C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(CC#N)cc1
",2.70428,0.8563382748999999,2.9951359942340474
"Cc1ccc2nc(C)c(C(=O)NCc3cn4c(n3)SCC4)cc2c1
",3.0838400000000004,0.787422145853,2.63689032907363
"Cc1cc(C(=O)NNC(=O)CCCc2ccccc2)c(C)s1
",3.1488400000000003,0.821183826894,2.00307422567311
"CCc1cccc(C)c1NC(=O)[C@@H](C)S(=O)(=O)Cc1cccc(F)c1
",3.63852,0.8299251751469999,2.612797067276997
"Cc1c(N)cccc1NC(=O)[C@@H](C)SC1COC1
",2.03622,0.822421772965,2.9002927512283865
"CNC(=O)[C@@H](NC(=O)C[NH+](C)[C@H](C)c1cccnc1)c1ccccc1
",0.2608,0.6924443676019999,3.917744410982394
"CN1C(=O)Cc2cc(NC(=O)CCCc3ccccc3)ccc21
",3.1669,0.909057755712,1.9221621505962112
"COC[C@H](NC(=O)C(C)(C)c1ccc(Br)cc1)C(N)=O
",1.3432,0.826962566375,2.7633091420727687
"CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)C2=NN(C)C(=O)CC2)CC1=O
",2.1578,0.619416510907,3.3498727489503164
"C=CCS(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-]
",-0.1485,0.7415612937489999,3.5513120736154735
"CC(C)CC(=O)N1CCN(c2cccc[nH+]2)CC1
",1.1954,0.815618573557,3.2521330730507385
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1
",4.10234,0.6102043641699999,2.1624217108258765
"CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)c1
",4.3421,0.519916622121,3.2331133489775064
"CCN(CC)C(=O)[C@H](C)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.2098,0.619422933837,2.7915856588753467
"COC(=O)c1cccc2c1CCCN2Cn1nc(C)c(C)c(C#N)c1=O
",1.92872,0.789043409463,2.6078429510021213
"Cc1cc(F)cc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)c1
",1.38992,0.798494636636,4.863441477332895
"O=C(NCC(=O)N1CCCC1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.1784,0.810204091635,3.092282892942518
"C[C@@H](CC(=O)[O-])CC(=O)N1C[C@H](C)[C@@H](C)C1
",0.267,0.7073466199869999,4.0079458259782585
"Cc1ccc(-c2nnc(CS(=O)(=O)c3cccs3)o2)cc1
",3.08042,0.72940573892,2.2857159281244783
"O=C(Nc1nc(-c2cccnc2)cs1)c1ccc2ncsc2c1
",4.0671,0.588840330872,2.2321445241050544
"COc1ccccc1-c1c(NC(=O)c2ccccc2C)n(C)c2ccccc2c1=O
",4.77482,0.514688748924,2.1262427205209957
"Cn1c(C(=O)NC2CCCC2)cc2sccc21
",2.9122,0.8634224078139999,2.2456932694386733
"CO[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1
",3.0908,0.8277799077949999,2.2779488397855983
"CC(C)c1cccc(NC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",3.1848,0.877820169153,3.0192461800901524
"O=C1COc2cc(NC(=O)c3ccncc3)c(Cl)cc2N1
",2.3182,0.8932170033140001,2.2075128512014004
"CC(C)NC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2)c(=O)n1-c1ccccc1
",1.92668,0.745227558793,2.4074836887717184
"CCc1nn(C)cc1CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
",0.2639,0.615392046991,3.6070279011296567
"Cc1occc1C(=O)N1[C@@H](C(=O)[O-])C[C@@H]2CCCC[C@H]21
",1.11122,0.821327058247,3.7968853987686164
"CCCC[NH+](C)CCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O
",-0.8788799999999999,0.721953461574,4.315402308475808
"COc1cc(CC(=O)N[C@H]2C[C@@H]2C)ccc1C
",2.07072,0.868022810244,2.601148185365441
"COc1cccc(N2CCN(C(=O)C3(O)CCCC3)CC2)c1
",1.6489,0.930117364734,2.213411269274669
"c1nc(CN[C@@H]2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)n[nH]1
",0.1789,0.731821408954,5.188519003728069
"Cc1ccnc2nc(C(=O)Nc3ccc(Nc4ccccc4)cc3)nn12
",3.42862,0.580199215627,2.130944874079045
"O=c1oc2cc(OCc3nnn[n-]3)ccc2cc1-c1ccccc1
",2.1812,0.533871129506,3.0634683402847087
"CC[NH+]1CCC[C@@H](C(=O)N2CCc3ncnc(NCCO)c3CC2)C1
",-0.8772,0.674798619963,4.2733806657884825
"CC(C)C[C@H](CNC(=O)N1CC[C@@H](C)[C@@H](O)C1)N1CCOCC1
",1.1456,0.804968769291,3.4934206744279352
"CCCN[C@@]1(C#N)CCC[C@H](N2CC[NH+](C)C(C)(C)C2)C1
",0.79988,0.81881546687,4.872660637602452
"COc1cccc(C(=O)O[C@H](C)C(=O)c2ccccc2)c1O
",2.829,0.6740836560979999,2.250028193553783
"Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[NH+]2CCC(C)CC2)o1
",3.09716,0.6529408191030001,4.011621098129184
"CO[C@H](CNC(=O)C(=O)Nc1cccnc1-n1cccn1)c1ccccc1
",1.7097,0.65331829046,2.8377160150059013
"O=C(COC1CCCC1)Nc1cccc(Cl)c1-n1cccn1
",3.4234,0.899488400941,2.297189703340605
"NC(=O)c1cc(Cl)ccc1NCC(=O)N1CCC[C@H]2CCCC[C@H]21
",3.032,0.867124128679,2.9294882517014056
"CCC[NH2+][C@H](C)c1ccc(O[C@H]2CCC[C@H](C)C2)cc1
",3.6785,0.8195307941259999,3.992940560711936
"CCS[C@H]1CCCC[C@H]1NC(=O)N(C)CCN(C)C1CC[NH+](C)CC1
",1.301,0.716725126687,4.5587024240302405
"Cc1ccc(C(=O)OC[C@@H]2CC2(Cl)Cl)cc1
",3.34562,0.602900523455,2.5454615641567777
"O=C([O-])[C@@H](CCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
",0.42,0.800450036147,3.43442873598106
"CC[C@@H](NC(=O)N(C)[C@H](C)c1ccccc1F)C(=O)N1CCOCC1
",2.1655,0.887235219824,3.0346024049189184
"Cc1nc(N/N=C2\C(=O)Nc3ccccc32)c2cc(-c3ccccc3)sc2n1
",4.43502,0.489302905692,2.628876400197372
"COC(=O)c1ccc2c(c1)C1(CC1)CNC2
",1.608,0.732536058729,2.9842884693446123
"COc1ccc(C[NH+](C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c2ccccc12
",2.2717,0.685002640667,3.6167067760652456
"CCOc1cc(C)nc(N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1
",0.5633199999999999,0.799819857744,2.9661293070960006
"O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCc2ccccc2C1
",5.1487,0.449857043697,2.1670214826071987
"CC(C)Cc1cc(C(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)[nH]n1
",1.6938,0.8675624517749999,3.50651970987552
"CCC1(CC)O[C@H]2c3cc(OC)c(OC)cc3C(=O)N2c2ccccc21
",4.4083,0.782003414819,3.238148577242872
"C#CCCN1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1
",3.26,0.774114011767,2.0144318473462945
"CCCCn1nc(C(=O)N2CCC[C@@H]2[C@@H]2CCC[NH+]2C)ccc1=O
",0.3251,0.863807310456,4.306867678860408
"Cc1ccc2c(CNC(=O)[C@@H](Cl)c3ccccc3)cc(=O)oc2c1
",3.69772,0.565084307637,2.5893573681220463
"C[C@H]1CCC[C@@]1(C#N)S(=O)(=O)c1cc(F)ccc1F
",2.82088,0.8335713836159999,3.717941721552647
"N#Cc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1
",3.02388,0.869734566453,2.2118740387081
"O=C(NC[C@@H]1CC=CCC1)c1cnc(Oc2ccccc2)cn1
",3.355,0.8441170688140001,2.8022729343909294
"COc1cccc(C(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)n1
",3.0295,0.933852834436,2.8866753577363173
"O=C(N[C@H](NCc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cc2ccccc2oc1=O
",4.6623,0.31566411272100003,2.8117384262329086
"C=CCn1c(N2CCc3ccccc3C2)cc(=O)n(C)c1=O
",1.2957,0.8114296172319999,2.544396310040355
"c1ccc(-n2nnnc2CSC[C@H]2CCCCO2)cc1
",2.4646,0.845890862049,2.7917873278492564
"Cc1nn(C)c(Cl)c1[C@H](O)C1CCOCC1
",1.84192,0.869515214221,3.2322728749390204
"O=C(NC[C@@H](O)CO)Nc1cc(Br)cc(C(F)(F)F)c1
",1.9426,0.668779116495,2.732777066601072
"CCNC(=O)N1CCc2ccc(NC(=O)N3CC[NH+](C4CC4)CC3)cc21
",0.6734,0.756777329499,3.4707398844740562
"C[C@@H]1SCCN(Cc2cnc(N(C)C)s2)[C@@H]1c1ccccc1
",3.8877,0.817422583324,3.4784956439414536
"C=C1c2ccccc2C(=O)N1CC(=O)N1CCSC[C@@H]1c1ccc(C)o1
",3.33122,0.818748597524,3.1714518951023543
"CC(=O)CCc1ccc(OC(=O)C=C2CCSCC2)cc1
",3.567,0.462239470796,2.709795928124477
"C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
",2.7787,0.769617862679,4.086791085858364
"CC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1
",2.3735,0.588205660802,2.767444588596195
"CCN1CC(=O)Nc2cc(C(=O)NC3CCC(C)(C)CC3)ccc21
",3.1636,0.882676511092,2.5465871093861154
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(CC(=O)N2CCCC2)CC1
",3.38476,0.574118132667,2.5147527994079155
"CC(=O)c1cccc(OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1
",3.6662,0.443827693152,2.3791312301729235
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1
",3.0032400000000004,0.6159157206710001,2.7831429487674773
"COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC
",4.8424,0.365859043586,2.8660447957672748
"CC[NH+](CCn1cc(N)ccc1=O)Cc1ccccc1
",0.5355,0.821901365327,3.7211330363512833
"Cc1ncsc1C(=O)Oc1ccc(Oc2nccs2)cc1
",3.91952,0.52079573573,2.5107629142531014
"Cc1nnc([C@@H](C)N(C)CCc2ccccc2)o1
",2.6135200000000003,0.809319789843,2.654848813653354
"Cc1cccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1
",4.07532,0.680277259398,2.1640727907253137
"C[C@]1(c2ccco2)NC(=O)N(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)C1=O
",2.5017,0.746000110237,3.586236571116765
"CC[C@@H](NC(=O)N(C)[C@@H]1CCc2ccccc21)c1ccc(OC)cc1
",4.4752,0.835516790613,2.879071998399533
"C[NH+](C)C1(C(=O)N[C@@H]2CCCc3ccc(F)cc32)CCC1
",1.3865,0.875926383371,3.738361280210945
"CCc1nc(C)sc1CN1CCC=C(C[C@H](C)NC(C)=O)C1
",3.06072,0.809570387615,3.3977880926710595
"CC[C@]1(C)CNc2cc(I)ccc2N1
",3.2973,0.764436085,3.680061763120373
"Cc1ccc2c(Br)c(Cl)ccc2n1
",3.95912,0.6712848809469999,2.151858980778057
"Cc1cc(N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)nc(C(C)C)[nH+]1
",0.27581999999999995,0.782154336629,3.3474887187517304
"CC(C)(C)c1nc(CNC(=O)C(=O)Nc2ccc3c(c2)COC3)cs1
",2.7257,0.8219336415809999,2.619604203209608
"CCCNC(=O)CCNC(=O)N[C@H]1c2cccc(F)c2CC[C@@H]1C
",2.6646,0.7450190529620001,3.1716567226948555
"CCC[C@@H](C)N1C[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1=O
",2.87882,0.634707739782,2.9455474407024504
"C[C@@H]1CN(c2cccc(OCC#N)c2)S(=O)(=O)C1
",1.37488,0.837096663846,3.2185588046035827
"C=CCCC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1
",1.8684,0.7423091075689999,2.593027754088846
"CCc1ccc(Nc2nc(OCC(=O)[O-])cc(-c3cccnc3)n2)cc1
",1.9733,0.699573601807,2.5783464125405846
"C[C@H](C(=O)Nc1cccc2ncccc12)[NH+]1CCN(c2ccccc2O)CC1
",1.6725,0.652308256671,3.544341384812792
"COc1ccc2nc(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)[nH]c2c1
",3.5566,0.838772143159,3.2530720112707554
"C[C@@H](c1nc(Cc2ccc(F)cc2)no1)n1cccn1
",2.6053,0.730138852203,2.901589158087985
"O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1Cc1ccno1
",-0.8595,0.7936413847239999,5.447543124303325
"Cc1ccc2cc(C[NH2+]CCCN3CCOCC3)c(=O)[nH]c2c1
",0.62222,0.782477298767,3.087651598461779
"CC(=O)Nc1cccc(NC(=O)c2ccc[nH]2)c1C
",2.53382,0.788738042851,2.0428007577480294
"C[C@H](NC(=O)Nc1ccc(C(N)=O)c(Cl)c1)C(C)(C)C[NH+](C)C
",1.1196,0.632535777731,3.6597151515855004
"CC(C)[C@H](C)NC(=O)C(=O)Nc1ccc(F)cc1OCC(F)F
",2.5688,0.785205759668,2.8227099309045407
"CC(C)NC(=O)Nc1ccc(NC(=O)[C@@H]2SCCc3ccccc32)cc1
",4.1856,0.727179982708,2.787595346245805
"Cc1cc(C)cc(N[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c1
",2.72814,0.797703351769,2.6202113067361434
"COc1ccccc1[C@H](C)N(C)C(=O)c1cnc(Oc2ccccc2)cn1
",4.1107,0.634447430027,2.640583877912226
"COC(=O)c1ccc(NC(=O)[C@H](C)[NH+]2C[C@H](C)S[C@H](C)C2)cc1
",1.2089,0.8208977330570001,4.333524614142387
"Cc1cc(C)cc(NC(=O)C(=O)NCCc2nc3ccccc3s2)c1
",3.21054,0.696933590457,2.114625667379244
"CCOC(=O)c1ccc(NC(=O)CCc2c(C)nn3cnnc3c2C)cc1
",2.4891400000000004,0.671578745563,2.3397781885586677
"CCN(CC)C(=O)C1CCN(C(=O)C2CC2)CC1
",1.5034,0.767907759929,1.9956311245790417
"Cc1cc(C)c2c(c1)N(CC(=O)N1CCC(C(=O)N(C)C(C)C)CC1)CCC2
",3.16144,0.788446828808,2.5227512010063187
"CCc1nn(C)cc1NC(=O)N[C@@H]1C[C@@H]1c1ccccc1Br
",3.4226,0.8567000494050001,3.3639550200492168
"CCN1CC(=O)N(CC(=O)N2CCC(=O)CC2)CC1=O
",-1.1314,0.690347669412,2.627010340845983
"CN(C)C(=O)[C@@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1C(=O)[O-]
",2.3854,0.7335672536810001,3.6037439237826394
"CCn1ncc(NC(=O)Cn2cc(N)cn2)c1C(N)=O
",-0.5807,0.6995137230060001,2.60316222895787
"CCCOc1ccc(OCC[C@H]2CCC[NH2+]C2)cc1
",2.2177,0.821499385811,3.4166314100482724
"O=C(CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCC1
",2.543,0.7136704820379999,2.268883335063773
"COc1cc(NCc2c[nH]nc2C(C)(C)C)c(OC)cc1Cl
",3.9899,0.842513425944,2.730895664879064
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)CSCc2cscn2)C1
",2.8141,0.728881526922,3.287900055431653
"C=CCn1c(=O)/c(=C\c2cccc(OCC)c2)s/c1=C(\C#N)C(=O)C(C)C
",2.22268,0.690417236135,2.8173571468692082
"C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCOCC(F)(F)F)C1=O
",1.9407,0.363145313191,2.8951414483129927
"CCc1cn[nH]c1C1CCN(c2ncc(F)c(N3CCOCC3)n2)CC1
",2.1218,0.904107093722,2.7239519590992884
"C/C(=C/C(=O)N1CCC[C@H]1C(=O)N(C)C)c1ccccc1
",2.1691,0.8016545114110001,2.6696339592560374
"COc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1sccc1C1CC1
",4.1224,0.828419912558,2.1227887410229123
"COc1ccc(Br)cc1C[C@]1(O)CCCCC1(C)C
",4.3315,0.8578778895839999,3.0346747955089644
"O=[N+]([O-])c1ccc(/C=C(\Cl)C=C2SC(=S)N=C2[O-])cc1
",2.8489,0.481320035827,3.3646352359508787
"CS[C@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)C1
",2.7465200000000003,0.895858034062,2.9620514133507783
"Cc1cc(O)c(C[NH+]2CCC(CC[NH+](C)C)CC2)cc1C
",0.33854,0.733915111613,4.627094814066121
"Cc1ccc(C[NH2+][C@H]2CCCC2(C)C)cc1F
",2.77622,0.8259774635799999,3.8731562321379847
"COc1cc(Br)ccc1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl
",4.13432,0.394182841044,2.265562294879574
"Cc1cnc([C@@H](C)NC(=O)C[C@@H](C)Cc2ccc(Cl)cc2)s1
",4.5510199999999985,0.8033763354610001,3.0314907439234413
"C=C(C)COc1ccccc1NC(=O)N1CCOC[C@@H](CO)C1
",2.1141,0.8185047019149999,2.7604916012896417
"O[C@@H](C[NH2+]Cc1ccc(Cl)c(F)c1)C1CCOCC1
",1.33,0.868143448515,3.813046886238747
"CCn1ccc([C@@H](C)NC(=O)[C@H](C)n2ccc(C(=O)[O-])n2)n1
",-0.0986,0.826814037763,3.7654774021832127
"COc1ccc(Cc2noc(-c3nonc3N)n2)cn1
",0.6962,0.743373261798,2.683843116346345
"Clc1ccc(CNCc2c[nH]nc2-c2ccc3c(c2)OCCO3)cn1
",3.1861,0.676820164824,2.736229822455229
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CC[NH+]1CCCCC1
",-1.6826,0.641737501641,6.00355529621328
"CCOc1cc(C[NH+](C)C[C@@H]2CCC[C@@H]2O)ccc1OC
",1.2696,0.805007698911,4.0202463724403765
"C[C@@]12CC3CC(CCN[NH3+])(C1)C[C@](C)(C3)C2
",2.1196,0.709607627744,5.980502333509616
"COCCOC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12
",3.4751,0.5355077964,2.4248230032581404
"COc1ccc(CN(C)C(=O)[C@@H](C)Cc2ccccc2F)cc1C
",3.97992,0.7741871777249999,2.4974568539303554
"COc1cc(C)c(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1OC
",3.21822,0.786289609514,2.3369498680753282
"CC(C)NC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1
",2.0888,0.72760073236,2.80664068606016
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1
",1.1197,0.7195110249969999,3.6324755510921336
"Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)[NH+]2CCC[C@H](C)C2)c1C
",1.85344,0.66077218957,4.416686609601633
"CC(C)c1cc(C(=O)OCCOc2cncc(Cl)n2)nn1C
",2.2227,0.600130073847,2.8224547569345493
"CCC[NH+](CCn1cc(N)ccc1=O)C1CC1
",-0.1122,0.7462621566600001,4.366388638029965
"Cc1ccc(Br)cc1C(=O)N[C@@H](CO)C(C)C
",2.50422,0.896275385627,2.455391191221453
"Cc1n[nH]c(C)c1CCOC(=O)c1csc(-c2ccco2)n1
",3.1425400000000003,0.7211985745270001,2.602472807736208
"CC[NH+](C[C@H](O)c1ccc(C#N)cc1)CC(C)(C)O
",0.26738,0.7062057577490001,4.257238554131833
"Cc1cc(OCC(=O)Nc2cc(N3CCN(c4ccccc4)CC3)ncn2)cc(C)c1Cl
",4.09094,0.585580092214,2.300564083533061
"Cc1ccc(C)c(NC(=O)c2cn3ccc(C)cc3n2)c1
",3.51186,0.762141329883,2.1274363192587664
"Cc1ccc(OC(F)F)c([C@@H](C)NCCc2nc[nH]n2)c1
",2.60782,0.8218069336489999,3.395154253281124
"CCCCN(CC)c1ccc(C[NH2+]C)cc1F
",2.1453,0.7753099114899998,3.152999806063142
"O=C(NCc1ccc(F)cc1)C1CCN(c2nnc(-n3cccc3)s2)CC1
",3.0007,0.725812807032,2.3501555626169885
"CC1(C)Cc2nc3oc4c(SCC(=O)N5CCCC5)ncnc4c3cc2CO1
",3.3368,0.485243395599,3.0115562626113803
"Cc1cc(C)cc(C(=O)NCC(=O)NCc2cnn(-c3ccccc3)c2)c1
",2.53534,0.706276480642,2.059892195604256
"O=C(c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",2.1682,0.679439485014,3.0703840440845265
"COC(=O)CCC(=O)c1ccc(OC)c(OC)c1
",1.8397,0.574552002742,1.6772543584879909
"Cc1ccc(N2C[C@H](NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1
",3.05442,0.7104332554709999,2.6736952309666364
"O=C(Cc1cnc(-n2cccc2)s1)NCCc1ccco1
",2.4282,0.760362211039,2.558843372293211
"CC[NH+]1CCN(CCNC(=O)CCc2cc3cc(C)ccc3[nH]c2=O)CC1
",0.10572,0.66420320266,3.2872961916082524
"C=CCN(CC(=O)[O-])C(=O)CSc1cccs1
",0.6047,0.547754582591,3.162627301971489
"COc1cc(C)c(N)cc1S(=O)(=O)N1CCCC(C)(C)C1
",2.39652,0.870204828911,2.4192724665860155
"CC[C@H](C)CN(CC)C(=O)[C@](C)([NH3+])C1CC1
",1.2916,0.738455686934,4.006000043796945
"CC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1
",3.15172,0.465043835325,2.42311275005636
"COc1ccc(CN2CCO[C@H](CC(=O)[O-])C2)cc1OC
",0.0446,0.758395047693,2.8635816326813845
"O=C(C1CCOCC1)N1CCO[C@H](Cc2ccccc2)C1
",1.8831,0.8580148965809999,2.5847727459420984
"Cc1sc(NC(=O)NNc2cnccn2)c(C#N)c1C
",2.17522,0.753455624772,2.743048212973856
"COc1nc(-n2ccnc2C#N)ccc1N
",0.72978,0.8106771883949999,2.9143330907329457
"Cn1ncc2c(=O)[nH]c(NCc3ccccc3CN3CCN(c4ccccc4)CC3)nc21
",2.5909,0.489100178035,2.4651293365039564
"O=C(NCC[NH+]1CCCCC1)N[C@H]1CC[NH+](CC2CCCC2)C1
",-0.7982,0.531608659533,5.359596578151285
"C[C@@H](NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21)c1ccccc1
",3.8455,0.578102112118,3.0236785286630283
"O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccc(OC(F)F)cc3)[NH+]3CCC[C@@]123
",2.8514,0.7846323070640001,4.903563687910606
"C[C@H]([NH3+])C(=O)N1CC[C@]2(CC[C@H](CCl)C2)C1
",0.8744,0.7327840171269999,4.8988884573371765
"CC(C)[C@H](C)NC(=O)C[NH+](C)[C@@H](C)c1ccc(-n2cncn2)cc1
",1.0037,0.807323672674,4.137860624150414
"Clc1ccc2c(c1)C=C(C[NH2+]C[C@H]1CCc3nncn3C1)CO2
",1.5333,0.93281624252,4.247343070137536
"O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1CCS(=O)(=O)C1
",0.9221,0.6234097261020001,2.7922732575037035
"[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1CCN(c2nc3ccccc3s2)CC1
",0.5212,0.7261084955670001,3.433104781279352
"Cc1noc(C)c1CCCNC(=O)NCCC1CCCCC1
",3.49364,0.7407708014509999,2.2656398407032405
"COc1cc(Cl)c(C)cc1NCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
",3.93284,0.5269463434539999,2.2153508301204248
"CCOC(=O)c1cccc(NC[C@@H]2CCO[C@@H]2C(C)(C)C)n1
",3.1214,0.835881936321,3.391919747706541
"O=C1OCC(c2ccc(Br)s2)=C1c1ccc(F)cc1
",4.1173,0.740591063269,2.553995097370672
"Cc1ccc(-c2nc(CSCC[NH3+])no2)cc1
",1.52012,0.8247625861489999,2.8537513542110435
"Cc1csc([C@H](C#N)C(=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)n1
",4.7383,0.772711420922,3.355574264618909
"CC(=O)Nc1cc(C(=O)N2CCC[C@@H](c3ncc[nH]3)C2)ccc1C
",2.69632,0.906092539778,2.7238198115609613
"COc1ccc(C[C@H](C)CNC(=O)C2(Br)CCC2)cc1
",3.3076,0.7930177217759999,2.8381906145625444
"CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c2)nc1
",2.9799,0.889471920727,3.2443578529883244
"Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
",2.6085,0.4944988935670001,2.271950419142483
"CCc1ccc(CNC(=O)CSc2ncn(-c3ccccc3)n2)s1
",3.2997,0.6470602544990001,2.3627075292647444
"Cc1ccsc1CNC(=O)[C@@H]1CCC[NH2+]1
",0.39852,0.784896322055,4.222763202245636
"COc1ccc(/C=N/NC(=O)C(F)(F)F)cc1C[NH+]1C[C@@H]2CC[C@@H](Cn3c2cccc3=O)C1
",1.4616,0.526109147377,5.1353262446402415
"O=C(NC1(C(=O)NCc2ccccc2)CCCCC1)c1cnc2cc(-c3ccccc3)[nH]n2c1=O
",3.4387,0.393564930816,2.6669068229703243
"O=C(Nc1cccc(-c2cnco2)c1)[C@@H]1COc2ccccc2O1
",3.1201,0.791336138317,2.711318323446756
"COc1ccccc1-c1ccccc1C[C@H]1CN(C(=O)c2ccccc2)CCN(C)C1=O
",4.1353,0.590411907887,2.6938138099708144
"O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccn(-c2cccc(Cl)c2)n1
",2.9138,0.753956259887,2.982767204250022
"Cc1cc(NC(=O)CC[NH2+][C@@H]2CCCN(c3cccnn3)C2)no1
",0.33402,0.809194822015,3.8430908199643214
"C[C@H](Cc1ccc(F)cc1)C(=O)N1CCCC[C@@H]1Cn1cccn1
",3.2821,0.829874995271,2.9930689225650684
"C[C@H](Oc1ccccc1)C(=O)Nc1c(C(=O)N2CC[NH+](C)CC2)oc2ccccc12
",1.8093,0.679951714693,3.4620205741405545
"O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1C[C@H]1CCCO1
",4.146,0.467922702826,2.6228876126390372
"CC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
",3.02,0.7469987956499999,4.919875994295934
"CCCc1nn(C)c2c1nc(CCl)n2[C@@H]1C[C@H]1C
",3.042,0.788690254111,3.858321464708936
"CC(=O)N[C@H](C(=O)NCc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
",2.5696,0.655982253102,2.465933648141995
"Cn1cnnc1S[C@H](C(=O)NCc1ccccc1)c1ccccc1
",2.9649,0.69538299223,2.480694556228059
"COc1cc([C@H]2Nc3ccc(C(=O)N(C)C)cc3[C@@H]3C=CC[C@@H]23)ccc1O
",3.9291,0.7831424956020001,3.412273196794148
"COc1ccc(N2C(=S)S[C@@H](c3nc4ccccc4[nH]3)[C@H]2N)cc1
",3.4357,0.686378717375,3.3663170831001867
"Cc1ccc(Cl)cc1NC(=O)c1cnn(-c2cccc(Cl)c2C)c1C1CC[NH2+]CC1
",4.48904,0.595987729786,3.1044018155436213
"C/C(=C\c1ccc(F)cc1)C(=O)O[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",3.5857,0.616576399406,3.7105938117619175
"CC(C)Oc1ccccc1C[S@](=O)[C@H](C)c1ccc(F)c(F)c1
",4.7619,0.7253087637379999,3.2170285432450143
"COC(=O)c1ccc(NC(=O)CSc2ccccc2Cl)cc1
",3.8574,0.644443639617,1.6996446971371295
"O=C1CC[C@@H](NC(=O)CCOC2CCOCC2)CN1
",-0.0331,0.756751875117,2.9987318745837364
"CNC(=O)C[NH+](C)[C@H](C)c1ccccc1
",0.0083,0.736661523222,3.941928402074295
"N[C@@H]1CCCC[C@H]1NCc1cnc(Cl)nc1Cl
",2.1429,0.657333933842,3.407764280683166
"Cc1nn(CC(C)C)c(Cl)c1C[NH+](C)[C@@H]1CCN(CC(F)(F)F)C1=O
",1.67882,0.820974880767,4.4558100364178514
"CCOc1ccccc1NC(=O)n1ncc2cc(Cl)ccc21
",4.1686,0.7582098849590001,2.1417936868570866
"O=C(NCCC(F)(F)F)N[C@H]1c2ccccc2C[C@H]1O
",1.8963,0.8001124355310001,3.0812439662620186
"CCC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(-c3nccs3)cc2)CC1
",1.3221,0.699957409617,3.392258412540583
"CC(C)Cc1noc(-c2ccnc(OC3CCC3)c2)n1
",3.2614,0.822638548763,2.4818121516667406
"CCC[C@@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)OC
",3.1182,0.817741042821,2.6828290875790604
"CN(CCc1ccccc1)c1cnn(CC(=O)Nc2ccnn2C)c(=O)c1
",1.2944,0.6889189917209999,2.5262126751247336
"COc1ccc([C@H](C)NC(=O)NC[C@H](O)c2ccccc2F)cc1OC
",2.9367,0.701139899726,2.7347089190755
"CCC(CC)CNc1cc(OC)ccc1F
",3.6824,0.7752225645119999,2.029280643180499
"Cc1cc(CNC(=O)CCNC(=O)c2ccccc2C)c(C)o1
",2.64116,0.857852068272,2.013285446050757
"O=C(C[NH+]1CCC(C(=O)[O-])CC1)Nc1ccccc1Oc1ccccc1
",0.4622,0.806030612595,3.3785248740790443
"C=CCNC(=O)CN1CC[NH+]([C@H](C)c2nc3ccccc3c(=O)[nH]2)CC1
",-0.5132,0.633165390664,3.93673443148489
"COc1cccc(/C=C2/Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1
",4.6459199999999985,0.509835234906,2.2633060208482
"Cn1cnnc1-c1cccc(N[C@@H]2CC[C@@H]([NH3+])C2)c1
",1.057,0.8761603652590001,3.7544378136957985
"CC(C)c1ncc(Cl)c(C(=O)N2CCN(C)C[C@@H]2C)n1
",2.0295,0.8418007758409999,2.9564316868236165
"CCOC(=O)/C(CSc1ccc(Cl)cc1)=N\NC(N)=O
",2.0195,0.365073721491,2.504225166020808
"CCOC(=O)c1cs/c(=N\C(=O)c2cc(-c3ccc(Br)s3)[nH]n2)[nH]1
",3.2081,0.615393764417,3.3677343877004247
"Cc1ccccc1NC(=O)C(=O)[C@@H](C#N)c1c(Cl)cccc1Cl
",4.1168,0.814137194186,2.7257725142228626
"C[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@H](C)O1
",1.3927,0.6278991219919999,2.84360932756738
"CCn1c(N2CCC[C@H](C(=O)NCCOC)C2)nc2ccccc21
",2.0352,0.827496921991,2.598068316380948
"CCc1nc2c(N3CC[C@@]4(CCCN(CC5CCC5)C4=O)C3)ncnc2o1
",2.7992,0.8197010293829999,3.912902517877922
"Cc1nc2c(F)cc(F)cc2[nH]1
",2.14952,0.643268527241,2.36370939357567
"COc1cccc(N2CCN(C(=O)Nc3cc(F)ccc3OC)CC2)c1
",3.197,0.897377622969,1.8782039177380876
"COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1S(=O)(=O)NC(C)C
",2.85082,0.532603787177,2.0794795446626626
"Cc1oc(NC(=O)[C@H](C)N2CC[NH+](C(C)C)CC2)c(C#N)c1C
",0.70402,0.871800367359,4.170498427019743
"O=C(NCc1ccc2c(c1)OCO2)c1ccc2[nH]c3c(c2c1)CCCC3
",3.7054,0.737272405263,2.2219186003527707
"O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
",2.6565,0.7654158329899999,2.6957445147437475
"Cc1nc(C[C@H]2CCC[NH+](Cc3cccc(-c4ccccn4)c3)C2)no1
",2.47762,0.7681813300120001,4.102698079914663
"CC(C)[C@H]1CN2CCCC[C@@H]2C[NH+]1C1(C)CCCCC1
",2.4868,0.8150966049339999,4.668829629537846
"CSc1ccc(O[C@H](C)C(=O)NC[C@@H]2CC[NH+](C)C2)cc1
",0.8266,0.7772254887729999,4.161913647538161
"CC[C@H]1CCC[NH+](C[C@H](C[NH3+])CC(C)C)CC1
",0.9856,0.7060435392919999,5.4314115125499765
"Cc1cc(O)c(C[NH+](C)[C@H](C)c2cccc(S(N)(=O)=O)c2)cc1C
",1.43234,0.7711857942329999,3.8911502143710894
"CCCCOC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2=O
",3.3162,0.584927664533,2.583919833463653
"COCCOc1cc(NC(=O)N2CCC[C@H](C)C2)ccc1OC
",2.9842,0.8098704764129999,2.3947529030647914
"COc1cc([C@@H]2[C@@H]3[C@H](C)N(C)C(=O)N(C)[C@@H]3N(C)C(=O)N2C)ccc1O
",1.7671,0.876262715859,4.007579930249989
"O=C1c2ccccc2CC[C@@H]1C[C@@H](O)C(F)(F)F
",2.745,0.880547964604,3.2366461114907263
"Cc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc4c(c32)CCC4)cc1
",3.74172,0.736223904066,2.6502628921546356
"COc1ccc(CCNC(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)cc1OC
",3.01192,0.462882597734,2.450525901313941
"Cc1cc(Br)cc([N+](=O)[O-])c1OCCC[C@@](C)([NH3+])C(=O)[O-]
",0.57522,0.440855701544,3.7987707472955843
"CO[C@@H](C)/C(N)=N/OCCCc1ccc(Cl)cc1
",2.5963,0.357617136147,2.8248877276805047
"Cc1ccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccccn4)[nH]n3)CC2)c(Br)c1
",4.033519999999998,0.583280437411,2.400854891414399
"CN(CCc1cccs1)C(=O)c1ccc(-n2ccnn2)cc1
",2.6435,0.725032021448,2.356645953340605
"NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]
",1.6494,0.7689897019320001,4.580206092704255
"COC(=O)c1ccc(C)c(NC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1
",3.20852,0.7443650105130001,1.9803589386152431
"CCOc1ccccc1/C=C1\CCn2c1nc1sc(C)c(C)c1c2=O
",4.41784,0.670832275617,2.5212130996652675
"Cc1ccc(C)c(Cn2c(C[NH+](C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
",1.31374,0.505373588594,3.5402948911026773
"CC[C@](C)(C(=O)NCc1ccc(C(F)(F)F)cc1)N1C(=O)C[C@@H]1c1ccccc1
",4.4639,0.6915374251299999,3.2166893511330663
"COc1ncc([C@]2(O)CCC[C@@H]3C[NH+](Cc4ccc(Cl)cc4)C[C@@H]32)c(OC)n1
",1.8498,0.800815880049,4.708341012204842
"CCOc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1
",2.7687,0.654428736374,3.337060220224324
"C[C@@H]1CCC[C@@H]1[NH2+]C[C@@H](c1cccc(F)c1)N(C)C
",2.1804,0.867513261019,4.1822530534329
"C[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)C(C)(C)C)CC2)C1
",1.3383,0.770142888151,4.617557663077187
"COc1ccc2oc(C)c(C(=O)NCCN3CCOCC3)c2c1
",1.81182,0.917098046349,2.1424166960507574
"CC(C)=CC(=O)Nc1cc([N+](=O)[O-])ccc1C
",2.80792,0.493014449421,2.0677773510713258
"CCC[C@@H](O)Cc1c(F)cccc1F
",2.6683,0.788705912834,2.4899188792835627
"CCOC(=O)[C@@H](C(C)=O)c1ccccc1[N+](=O)[O-]
",1.8305,0.346948768706,2.634306958449736
"[NH3+][C@H](C(=O)[O-])c1ccc(Cl)c(OC(F)(F)F)c1
",0.2715,0.875977001563,3.7991423800326416
"CN(CCC[NH+](C)C)C(=O)c1csc(C#CCN)c1
",-0.3351,0.751466625187,3.9312862216310256
"CCCC[C@H]1CCC[C@@H]1NC(=O)N(C)CCc1ccccn1
",3.6244,0.8142951103849999,3.0682670725128824
"C[C@@H]1C[NH+](Cc2ccccc2C#N)C[C@@H]1C
",1.22898,0.798837169746,4.655077694110127
"COc1ccccc1CCN1COc2cc(C)c3c(c2C1)O/C(=C\c1cccnc1)C3=O
",4.40942,0.537320171763,2.8572803528177744
"O=C(c1cc(-c2cccs2)n[nH]1)N1CC[C@H]2CCCC[C@H]21
",3.5429,0.9002085178020001,3.1682286331705605
"CCNC(=O)N1CCN(CC(=O)N(CC)C2CCCCC2)CC1
",1.5147,0.8419384506090001,2.194753737470876
"COCc1cccc(C(=O)N2CCSC[C@H]2c2ccc(C)o2)c1
",3.66472,0.834269022423,2.929286899837248
"CCNC(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1
",2.7701,0.903215826242,2.530761448728379
"COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1
",3.4765,0.575374262476,3.0103500128298344
"c1ccc2c[n+](CCOCC[n+]3ccc4ccccc4c3)ccc2c1
",3.2848,0.384932513766,2.762266005407412
"O=C(OCc1nccn1Cc1ccccc1)C1(c2cccc(F)c2)CCC1
",4.2356,0.59012753458,2.318773890832105
"COc1cccc(C#CCOC(=O)c2cn(C)nc2C(C)(C)C)c1
",2.9347,0.636936238294,2.6060719648291784
"COc1ccc(CNC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1
",2.1661,0.8216769303039999,2.3898793907080407
"COCCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@H]1c1cccc(Cl)c1
",4.64494,0.548036127298,2.8711970522696446
"O=C(CN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
",0.3647,0.719770617348,3.3419689723750783
"COc1cc(CNCCc2cn3ccccc3[nH+]2)cc([N+](=O)[O-])c1O
",1.7081,0.38912090124,3.4033593618537825
"Nn1c([S-])nnc1C(F)(F)C(F)(F)F
",0.5518,0.445471887508,4.024681025252578
"O=C(NCC1CCOCC1)c1cc(COc2ccc(-n3cncn3)cc2)on1
",1.9907,0.668633856239,2.493194569685833
"COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5ccccc5F)CC4)sc3n2)cc1
",4.4606,0.464117071469,2.3600456133636776
"CCC(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2c(C)cccc2CC)cc1
",4.34502,0.664076259706,2.3935690988445586
"CC(=O)Nc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1
",1.61028,0.777557502328,2.595418005086892
"N#C[C@@H](C(N)=O)c1ccccc1
",0.77908,0.7056254269169999,2.4928180589006246
"Cc1cccc(CNc2ccc([N+](=O)[O-])c(N)n2)n1
",1.88752,0.644916021297,2.3524138201573184
"C[C@H](O)CNC(=O)C1c2ccccc2Oc2ccccc21
",2.4212,0.909212790507,2.6191359221207584
"O=S(=O)(Nc1ccc(Br)cc1)c1ccc(F)cc1
",3.389,0.919263924147,1.5623261952226848
"Cc1nc(N2CCCC2)nc2c1C(=O)CC(C)(C)C2
",2.54032,0.7758632454000001,2.4766085951936034
"Cc1nc2c(s1)[C@H](NCc1cccc(OCC(F)F)n1)CCC2
",3.65762,0.849200898853,3.3680757110260595
"O=C(NCc1nncn1C1CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
",2.1747,0.82663092133,2.343336647973832
"CCC[C@H]1C[C@H]1N/C(N[C@@H]1CCS(=O)(=O)C1)=[NH+]\CC
",-1.0022,0.470731513887,4.681843184056994
"C[C@H]1CN(C(=O)c2nc3sccn3c2C[NH2+]CCCc2ccccc2)C[C@@H](C)O1
",2.3414,0.605641594444,3.9452058895946047
"Cc1ccn(-c2ccc(NC3CC[NH+](Cc4ccc(F)cc4)CC3)nn2)n1
",1.76922,0.7269238615029999,3.530925767096054
"CN(C)c1nc2nonc2nc1NCC1=CC=C[C@H]2N=CC=C12
",1.3663,0.921130552343,4.252784979369657
"CC(=O)N1CCN(CCNC(=O)Nc2nc3ccccc3s2)CC1
",1.5819,0.888183412429,2.0524742755619254
"CCC(C)(CC)[NH2+]Cc1nc2c(s1)CCC2
",2.2739,0.840706505367,3.883194629194485
"COc1ccc2[nH]cc(CC(=O)N3CCC[C@H](CCC(N)=O)C3)c2c1
",2.2231,0.84497925736,2.693582692794809
"CNC(=O)C[NH+](C)Cc1cc(Cl)cc(Cl)c1
",0.7541,0.8385463772,3.955125607090588
"O=C(C[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccccc1Cl
",2.9462,0.646680478289,3.1301572292135336
"OCc1ccccc1Sc1ccncc1
",2.7251,0.8535546862260001,2.077725426496224
"COc1ccc(CCN2CCO[C@H](C(N)=S)C2)cc1
",1.2246,0.8318843205679999,2.696795604187466
"CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
",3.0043,0.583143544216,3.0083689305268884
"CC[C@H](NC(=O)N1CCC1)c1ccccc1OC(F)F
",3.1544,0.8895926193070001,2.593322642534572
"O=S(=O)(C[C@H]1CCOC1)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.1124,0.8340794001430001,3.3408328629724884
"O=C(CCc1c[nH]c2ccccc12)N1CCc2ncc([N+](=O)[O-])cc2C1
",2.9886,0.572349731228,2.4422848740790446
"O=C(Nc1ccc(Oc2cnccn2)cc1)[C@@H]1C[C@@H]1c1ccc(F)cc1
",4.1502,0.722494931464,2.8308008219095093
"CC(C)[C@@H](Sc1ncn[nH]1)C(=O)NC1CCCC1
",1.9802,0.805355137151,3.1203537910289216
"CCS(=O)(=O)C[C@H](C)[NH2+][C@H]1CCCC[C@@H]1C(C)(C)C
",1.9779,0.845999714192,4.563791085363236
"NS(=O)(=O)CC1CC[NH+](Cc2ncc(-c3ccc(Cl)cc3)o2)CC1
",1.0784,0.8344968238330001,3.6426640257094753
"Cc1ccc(/C=C/C(=O)c2cc3c([nH]c2=O)CCCC3)cc1
",3.45822,0.6808227492479999,2.3558794011428006
"CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCc5ccccc5C4)c(C)c23)CC1
",2.31312,0.683089610672,3.4518144728331666
"CCOC(=O)[C@@H](C)NC(=O)N(C)CC
",0.5993,0.691766749878,2.6089490412268823
"CCOCCC[NH+]1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",-0.231,0.7004666257969999,5.1140304879897736
"CCCN(C(=O)C[C@@H](C)COC)[C@@H]1CC[NH2+]C1
",0.2333,0.712755117531,4.4714275990137695
"CS[C@@H](C)C(=O)OCc1nnc(C2CC2)n1C
",1.4872,0.7533078384190001,3.1175616260040613
"CCc1ccc([C@@H](NC(=O)c2cc3ccccc3[nH]c2=O)C(C)C)cc1
",4.2176,0.6962290558290001,2.484754688939395
"CN(CCC#N)CC(=O)NC[C@@H]1Cc2ccccc2O1
",0.95178,0.8501283702519999,2.7755646152986504
"CS(=O)(=O)CCNC(=O)N[C@H](c1ccccc1)C1CCC1
",1.8716,0.8474303507909999,2.5676856833939703
"CC1=C[C@@H](NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)NO1
",0.3509,0.750066382349,3.3319042007012323
"COC[C@@H](O)C[C@@H]1CCOC2(CCSCC2)C1
",2.0762,0.843340974816,4.407801594145696
"N#Cc1cccc(NC(=O)COc2ccc3cc(Br)ccc3c2)c1
",4.49148,0.692869529896,1.9137719344248008
"C[C@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1
",5.8536800000000015,0.480046736696,4.014031465030967
"COC(=O)C[C@@H](C)NC(=O)Nc1cccc(C)c1
",2.06812,0.807275848316,2.271321322656956
"Nc1cc(N)nc(SCC(=O)c2ccc(C3CCCCC3)cc2)n1
",3.6637,0.475862562645,2.2887257805786465
"CCC(=O)[C@@H]1C(=O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(C)cc12
",5.5102400000000005,0.525518904345,3.540721070277176
"C[C@@H]1CCC[C@@H](C(=O)N(C)C2CC[NH+](C3CCOCC3)CC2)C1
",1.4974,0.8621635246889999,4.5088503214667925
"CCc1nn(C)cc1NC(=O)/C=C/c1cc(OC)cc(OC)c1
",2.6516,0.829373155458,2.4792150133584485
"N#Cc1cccc(-c2ncnn2CC(=O)c2cccc(C(F)(F)F)c2)c1
",3.718480000000001,0.6492900072869999,2.4291597318240417
"COc1ccc(NC(=O)c2ccc(NN)nc2)cc1
",1.6281,0.577498794398,1.7477925332681077
"COc1ccc2oc(C)c(C(=O)N3CC[S@@](=O)C(C)(C)C3)c2c1
",2.73292,0.842301878964,3.4052824043327528
"NC(=S)c1cn[nH]c1NC(=O)c1ccsc1
",1.3577,0.7279025378560001,2.796496167656024
"Cn1cc([C@]2(C)CN(Cc3ccccc3-n3cccn3)CCO2)cn1
",2.3534,0.7339020435979999,3.276064739129721
"Cc1cccc2[nH+]c(CNc3ccccc3CCC(F)(F)F)cn12
",4.168819999999998,0.716754445718,3.414395926161964
"Cc1ccnc(NNC(=O)c2ccc(N3CCCC3=O)cc2)c1
",2.27372,0.851363284087,2.158759353393414
"C[C@@H]1CC[C@@H](C(=O)NCCc2cccc([N+](=O)[O-])c2)O1
",1.821,0.662175208751,3.0439100601681126
"c1cnc2c(OCCN3CCOCC3)cccc2c1
",1.9458,0.8439780942120001,1.918773639880792
"CN(Cc1cccc(C#N)c1)C(=O)NCCCCn1cc[nH+]c1
",1.79568,0.7971439790929999,3.2413313813654434
"Cc1ccsc1[C@H](O)CNC(=O)c1cnc2ccccc2n1
",2.46312,0.7752002668870001,2.786061592941282
"CCOCCOCc1cccc(NC(=O)N2C[C@H](C)CC[C@H]2C)c1C
",4.2004199999999985,0.721721132169,3.0909309954588107
"Cc1ccccc1N1CCN(C(=O)CCN2Cc3ccccc3C2=O)CC1=O
",2.21632,0.823087868655,2.2854336985088164
"O=C(Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1ccccc1
",4.3766,0.60130342804,2.152616011204051
"Cc1cc(C(=O)[C@@H]2CCCCO2)ccc1F
",2.88592,0.713343805864,2.54048231549846
"COc1ccc(C(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1
",3.09982,0.568961806212,2.1203425298853578
"Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1C(=O)[O-]
",0.99592,0.848823507912,2.4438537255015955
"CCCCOC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
",0.25742,0.583665734342,2.3325575517402233
"O=C([O-])[C@H]1C[C@H](O)CN1C(=O)CS[C@H]1CCS(=O)(=O)C1
",-2.3816,0.65043364619,4.1808655269737445
"COCc1cccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2C)c1
",3.09552,0.90688462725,1.8200530837102968
"O=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1Cn1cncn1
",2.6718,0.810931121187,4.027488159406547
"C[C@H](C(N)=O)n1c(CCCl)nc2cccnc21
",1.2589,0.842558444079,3.0508331552149066
"Cc1cc(=O)[nH]c(/N=C(\N)N(C)C)n1
",-0.41388,0.488275848418,3.2535616667732192
"CCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2cc(C)cc(C)c2)C(=O)N1
",1.7953400000000002,0.796806915298,3.1647223734619985
"CCc1nn(C)c(OC)c1CNc1ncnc2[nH]ncc12
",1.2695,0.7422193904269999,2.9220528512014003
"CC(C)(C(=O)Nc1cc(Br)ccc1Cl)n1cc([N+](=O)[O-])cn1
",3.5810000000000004,0.6253018660090001,2.553744999950773
"COc1ccc(S(=O)(=O)N2CCOc3ncc(C)cc32)cc1
",1.98632,0.8694053949930001,2.3006593373356417
"Cc1cc2c(c(=O)n1CC(C)C)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
",4.3377,0.790983668878,3.0903118567826704
"CS(=O)(=O)CC[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O
",-1.1642,0.667949288526,3.070911526516362
"Cc1cccc(SCc2cc(=O)n3oc(C)cc3n2)c1
",3.19664,0.6834134912980001,2.5874631638124903
"C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)N2CCOCC2)cc1
",1.1857,0.8806329442630001,3.8738468489864735
"O=C(CSC1=Nc2c(cnn2-c2ccc(Cl)cc2)C2=[NH+]CCCN12)N1CCCCC1
",1.8054,0.79063132126,3.3922359208500783
"O=C(NCC(C1CC1)C1CC1)NC[C@H]1CCC[C@@H](O)C1
",2.2729,0.700147793997,3.2788174777505312
"CC(C)Oc1cccc(C(=O)Nc2ccc(CSc3ncn[nH]3)cc2)c1
",4.1365,0.589427286262,2.13738148946366
"CCOc1cccc(/C([O-])=N/S(=O)(=O)C(CC)CC)c1
",1.7106,0.5712669094089999,3.0874875902632315
"C[C@H]1CCC[NH+](CC(=O)NCc2ccccc2Cn2cccn2)CC1
",1.2525,0.8406810900980001,4.017622288549283
"CSc1ccc(Cl)c(C(=O)N[C@H](C[NH+]2CCCC2)c2ccccc2)c1
",3.2117,0.748409787704,3.6703293070960017
"COCCO[C@@H](C)C(=O)Oc1ccccc1C
",1.95192,0.433901524735,2.4570894563605687
"CC(C)(C)n1nnnc1[C@@H](c1cccs1)[NH+]1CCN(c2cccc[nH+]2)CC1
",0.7982,0.733246037395,4.946327257609452
"CC1=C(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)[C@H](C)N=N1
",4.2044,0.7252848598899999,3.551516649163218
"N#C[C@@]1(NC2CC2)CC[C@@H](N2CC[NH+](CC3CC3)CC2)C1
",0.16378,0.7773237333499999,4.93565228081324
"O=C(Nc1ccc(F)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O
",3.8786,0.6977380695909999,1.8084316561437157
"O=C(CNC(=O)c1ccccc1I)NCCC1=CCCCC1
",3.0277,0.5516054981440001,2.223835445098844
"O=C(C[S@@](=O)Cc1ccccc1F)Nc1ccc(OC(F)F)cc1
",3.3145,0.812459739675,2.6695948875385387
"CCOc1cc(/C=C(/C#N)C2[NH+]=c3ccccc3=[NH+]2)ccc1Oc1ccc([N+](=O)[O-])cn1
",-0.47192,0.308603280044,3.7790052206568063
"COc1ccc(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)o1
",1.3022,0.8555876929709999,5.327834610618842
"CC[C@](C)([C@@H](O)Cc1csc(C)n1)[NH+](C)C
",0.6681199999999999,0.8117065915180001,4.538071311553578
"C[NH+](C)C1([C@@H](N)Cc2cc(Br)ccc2F)CCCC1
",1.9153,0.873311976575,4.028557044029674
"C/C(=C\c1cc(C)cc(C)c1)C[NH3+]
",1.94864,0.717073591603,3.067710079679156
"O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)C1(c2ccccc2)CC1
",-0.5701,0.832997582439,3.463244245982299
"O=C(/C=C/c1ccc2c(c1)OCCO2)NCCc1ccccc1
",2.8299,0.858125733939,1.9600614924308493
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N(CCC#N)Cc2cccnc2)C1
",2.21568,0.8459922870919999,4.225144417003769
"CCCN1C(=O)Cc2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc21
",3.6158,0.880643037549,2.5023154059971
"C[C@H]1CN(CC(=O)N2CCc3ccccc3C2)c2ccccc2S1
",3.5721,0.815834192005,2.7670152155687173
"CCc1nc(CNc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cs1
",5.0527,0.621066722916,2.6844462428023523
"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cn2ccccc2=O)CC1
",1.24804,0.8545845270319999,2.1067277004562364
"CCOCOC[C@@H]1CS[C@H](c2cccc(O)c2)N1
",2.1064,0.6141224222280001,3.6238998851895534
"Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(Cc1ccc(C(=O)N3CCCCC3)cc1)C2
",3.8568,0.611663405114,2.270641232283156
"Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccco1
",4.7739400000000005,0.334533214309,2.648837893402876
"C[NH2+][C@H](CCCOC)c1cscc1Br
",2.1715,0.7960366599079999,4.465720934718005
"Cc1c(Cl)cccc1NC(=O)[C@@H](C)[S@](=O)Cc1ccccc1Cl
",4.5777199999999985,0.8007045909810001,2.942896675113147
"C[C@@H](c1c(F)cccc1F)S(=O)(=O)CCCN1C(=O)CNC1=O
",1.3825,0.797454892683,3.228716541163664
"CCc1ccc([C@H](C)[NH2+][C@@H]2CCN(C(C)=O)C2)s1
",1.5557,0.890974239939,4.259824547911449
"Fc1ccc2c(c1)N=N[C@@H]2I
",3.3566,0.381536114145,3.912852786869194
"CCN(C(=O)c1scnc1C1CC1)[C@@H](C)c1ccc(F)cc1
",4.3829,0.784534582003,3.0182763650544127
"O=C(c1ccoc1)N1CCN(C(=O)c2[nH]nc(C3CC3)c2Cl)CC1
",2.1317,0.924144349355,2.7250712655284812
"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F
",2.5462,0.56985494353,2.8082651714339413
"C[NH+](C)[C@H](CNC(=O)C1CCCCCC1)c1ccccc1
",1.9588,0.802776117445,3.240710537505373
"C[C@@H](C(=O)N(C)C1CCCCC1)n1nnc(-c2ccccc2)n1
",2.6922,0.8665717474660001,2.7423008858512343
"C[C@H](c1ccccc1F)N(C(=O)C[C@@H]1SC(N)=NC1=O)C1CC1
",2.2245,0.8974400816,3.4210878839043564
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",4.13722,0.470930289159,2.704246098871007
"CC(C)[NH+](CCCN1CCOCC1)C[C@H]1CCCCO1
",0.5711,0.7548387070679999,4.074878646753941
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",0.6792199999999999,0.8332461404100001,3.742821575836838
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",2.2967,0.527716738948,3.5858889645617245
"O[C@@H](c1cncc(F)c1)[C@H]1C[NH+]2CCN1CC2
",-1.1632,0.719168229979,5.6203480470297
"CCN(CC)c1ccc(N2C(=O)/C(=C\C3[NH+]=c4ccccc4=[NH+]3)SC2=S)cc1
",-0.7783,0.524788928783,3.773490236970355
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",3.7491,0.794645060343,2.0204898844602632
"C[C@@H](CO)[C@@H](C)NC(=O)Nc1ccc(N2CCOCC2)c(F)c1
",1.8007,0.7771496825640001,2.984802135277981
"Cn1cc(C(N)=O)c(NC(=O)COc2cc(F)ccc2F)n1
",0.8147,0.8672514420340001,2.3400672033406025
"Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1Cl
",4.7985,0.676342715498,2.173112402652226
"CC(=O)N(C[C@@H]1CCCO1)c1nc(C)c(C(=O)Nc2nccs2)s1
",2.6922200000000003,0.875593747586,3.0562557844116403
"CC[C@]1(C(=O)[O-])CCCN(C(=O)c2csc(C)c2-c2ccccc2)C1
",3.10582,0.8348627024779999,3.246411669733364
"C[C@H]1CN(S(=O)(=O)[N-][C@@H](c2cccc(F)c2)c2[nH+]ccn2C)C[C@@H](C)O1
",1.7954,0.79642980734,4.926439477456224
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",4.10774,0.566554186827,2.5327196187217598
"Cn1cccc1CNc1cncc(-c2nncn2C)c1
",1.8277,0.7892110406280001,2.6759054505638518
"Cc1ccc(CC(=O)NCCNC(=O)c2ccccc2Cl)cc1O
",2.44272,0.7026787131319999,1.9044004274113708
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H](c2nc3ccccc3s2)C1
",5.3259,0.334177297648,3.0222103643551543
"N#Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
",2.87858,0.908011081369,1.5993822768578525
"CC[NH+](CC)[C@@H]1CC[NH+](CCCc2nc3ccccc3o2)C1
",0.3423,0.7911754497419999,5.060636681029368
"C[C@@H](NC(=O)c1ccc(F)cc1F)c1nnc2n1CCCCC2
",2.7737,0.94034457858,2.6899124296920096
"COc1cccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2OC)c1
",3.5252,0.744704300451,2.4121344065368646
"CCC(CC)(CC(=O)NNC(=O)C1CC1)C(=O)[O-]
",-0.5098,0.649203624339,2.9754511052063184
"Cc1cccc(C)c1NC(=O)CSc1nncc(=O)n1N
",0.6997399999999999,0.647588890312,2.3204449466921164
"O=C(Nc1cccc2c1OCCO2)c1ccc(F)c(F)c1F
",3.1274,0.85565817616,2.222928816243829
"CCC(=O)N1CCC(N2CCOC[C@@H]2CC)CC1
",1.4982,0.7723191852600001,2.87613750143616
"CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCc2nn(C)c(=O)cc2C1
",0.3353,0.8462198300120001,3.0220366699720604
"Cc1cc(I)ccc1N[C@H]1CS[C@H](C)C1
",3.90552,0.796758379786,3.606805405558615
"COc1ccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
",1.4585,0.916732275915,2.378496571773338
"Cc1ccc(NC(=O)C(=O)NCc2sc(-c3ccccc3)nc2C)c(Cl)c1
",4.33524,0.614255712079,2.175737702728709
"Cc1ccc(SCC(=O)Nc2nc3ccc(C)cc3s2)cc1
",4.64394,0.6778069040870001,1.90845962092302
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",0.8039,0.7524478971449999,2.284489750029054
"COc1cc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc(OC)c1OC
",2.34,0.817878118899,2.2223360743608147
"CC1CCN(C(=O)CNc2cc(Cl)cc(Cl)c2)CC1
",3.6638,0.8989349030689999,2.056270714206665
"CCc1c[nH+]c(C)nc1N1CCC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)C1
",1.1490200000000002,0.83276550635,4.50059216826476
"C[NH+](C)[C@@H]1CCCN(C(=O)c2n[nH]c(C3CC3)n2)C1
",-0.5688,0.7998143343899999,4.201982783674647
"C[C@@H](CN(C)C(=O)OC(C)(C)C)c1nc(-c2cnccn2)no1
",2.497,0.8530949935809999,3.2002604263107743
"O=C(NC[C@@H](CCO)c1ccccc1)N[C@@H]1CCCc2ccc(F)cc21
",3.6685,0.719600489805,3.0045456883062704
"CS(=O)(=O)c1ccc2c(c1)CCCN2Cc1cccc2cccnc12
",3.5911,0.704741559561,2.1951743130997183
"N/C(=N/OCc1ccccc1[N+](=O)[O-])c1cc2ccccc2o1
",3.1781,0.332247971523,2.4105076051416656
"COc1ccc(C(=O)COC(=O)c2ccc(-c3nc(C)no3)cc2)cc1F
",3.2324200000000003,0.478160945721,2.090802480056645
"CC(C)(C)c1cccc(OC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c1
",2.983,0.5628087616849999,2.2145770387610995
"O=C(Cc1cccc2cccnc12)N1CCOC[C@@H]1C1CC1
",2.4147,0.873394729544,2.8103826781061154
"CCOC(=O)c1cnn2c1nnc1c(=O)n(-c3ccc(OCC)cc3)ccc12
",2.0038,0.491418866039,2.5204513908165094
"COC(=O)c1cc(C(=O)N(C)[C@H]2CCCN(c3ccccc3)C2)ccn1
",2.6092,0.788591686457,2.6329899408404
"COc1ccc(C)cc1[C@@H](C)NC(=O)C(=O)Nc1ccc(F)c(F)c1
",3.0977200000000003,0.8241408010789999,2.4348882437475865
"C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2
",3.36818,0.483159866774,3.6017180982492025
"COc1ccc(-c2nnc([C@H](C)OC(=O)[C@H]3COc4ccccc4O3)o2)cc1
",3.1894,0.612218344772,3.0536335554710847
"CC(=O)c1sc(-c2cncn2C2CC2)nc1C
",2.85252,0.7777483941509999,2.6897546342137146
"CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)C1
",4.1746,0.673751672293,2.6502343980872567
"C[C@@H](CCO)SC[C@H]([NH3+])c1ccc2c(c1)OCCO2
",1.2449,0.834521866526,3.835601450059434
"CC(C)(C)[C@@H](O)CN1CCN(Cc2nnnn2C2CC2)CC1
",0.5326,0.872505756539,3.0023147004894706
"O=[N+]([O-])c1c(NNc2ccccc2)ncnc1Oc1ccc(Br)c2cccnc12
",4.9268,0.298811081903,2.55297865778496
"COc1nc(C)cc(=O)n1Cc1cc(NN)cc[nH+]1
",-0.29168,0.60298987338,3.9287226735680583
"CSc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1
",4.5236,0.601825843779,2.7046183078897137
"CSC1(C[NH2+][C@H](Cc2cccc(C)c2)C2CC2)CCOCC1
",2.79172,0.830708519488,4.042668186347874
"CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1
",3.871,0.8176079046410001,2.739592361706162
"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(C(=O)c1cccc3ccccc13)CC2
",1.0428,0.807394613616,3.645650119871069
"Cc1ccc(N2C[C@@H](C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1
",2.86602,0.418813017301,3.0199866964177318
"CC(C)(C)CC[NH+]1CCN(CCc2nc(-c3ccc(Cl)cc3)no2)CC1
",2.5692,0.8381356676549999,3.40154840838258
"Cc1ccccc1CNC(=O)[C@@H](C)[NH+]1CCC2(CC1)OCCO2
",0.42152,0.863807885056,4.347747313413949
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCO[C@@H](c4ccc(F)cc4)C3)c2C)n1
",3.17768,0.635241074591,3.0033409920283884
"Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccccc3)c(Cl)c12
",4.63462,0.551876839467,2.0391993356175053
"Cc1cccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)c1
",4.158919999999998,0.5651903309390001,2.110076525955357
"Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)Nc4cccc(C)c4C)C3)s2)cc1
",5.12716,0.555490547047,2.7687185749382888
"C[C@H]1CN(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)C[C@@H](c2ccccc2)O1
",1.7578,0.87131592801,4.529055365912723
"O=C(NCCc1cc(F)cc2c1OCOC2)NC[C@@H](O)c1ccco1
",1.8605,0.7442671882100002,3.1412658455575397
"NC(=O)[C@@H]1CCN(C(=O)c2ccc(Br)o2)c2ccccc21
",2.6615,0.90222120044,2.8876340446761692
"COc1cccc2c1OC[C@@H](C(=O)NCCc1nc3c(s1)CCC3)C2
",2.5504,0.890595494339,2.987427436706117
"CC[NH+](CC)[C@@H]1CCN(C(=O)NCCc2ccccn2)C1
",0.3327,0.8116577861750001,3.772979768274604
"Cc1cc2c(cc1-c1cncn1[C@@H](CO)Cc1ccc(N(C)C)cc1)n(C)c(=O)n2C
",2.89102,0.517645100114,3.254129314772204
"O=C(C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1cccc(Cl)c1
",3.3082,0.72472338587,3.887001845978157
"C[C@@H](Sc1ccc(Br)cc1N)C(=O)Nc1ccccc1
",4.1506,0.617916597832,2.3420779322448624
"CC(C)N[C@]1(C#N)CCC[C@H](N2CCC[C@H]([NH+](C)C)C2)C1
",0.79828,0.8187696760079999,4.807426154843832
"C[C@@H](NC(=O)N1CCC(n2cncn2)CC1)C1CCCCC1
",2.5934,0.930880480388,2.9562129665676546
"CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCO[C@H]2C)cc1
",2.5321,0.907643809704,2.9331036064707288
"O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
",4.1944,0.682366937036,2.4494754936396603
"COC(=O)CNc1nc2ccc(OC)cc2s1
",1.8898,0.847150187485,2.0429944664559407
"COc1cc(C)c(C(=O)N(C)c2ccc(Cl)cn2)cc1OC
",3.33722,0.8508338272239999,2.160676434109833
"COc1ccc(/C(C)=C/C(=O)N2CCCC[C@@H]2CCO)cc1
",2.862,0.8446257593440001,2.6714294057736097
"O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCOCC1
",1.6489,0.538296965382,2.190465383026829
"Cc1cc2c(cc1C)[C@@H](N[C@@H]1CCN(C3CCCCC3)C1=O)CCO2
",3.65024,0.8874118982439999,3.291769127326944
"CCOc1ccc(CCC(=O)N2CC(C)(C)C2(C)C)cc1
",3.6649,0.8053274477060001,2.4836088026184044
"CC[NH+]1CCC[C@@H]1CNC(=O)NCc1cccc(NC(=O)C2CCC2)c1
",1.2916,0.599040870234,3.8526986280152102
"COc1ccc2[nH]cc(C(=O)N[C@@H]3CC[C@@H]([NH3+])C3)c(=O)c2c1
",0.4295,0.7826626469939999,3.4877329356819704
"COc1ccc(C(=O)NNc2ncnc(Oc3cccc4cccnc34)c2N)cc1
",3.1648,0.414274946098,2.331355730350923
"CN(C)C(=O)CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1
",0.9213,0.7938681010680001,2.433201575517
"C[C@H]1C[C@H]1C(=O)Nc1ccc(F)cc1C(=O)NCc1cc[nH+]c(N2CCCC2)c1
",2.7645,0.7826590467579999,3.737741818300045
"CCOC(=O)c1c[nH]c2ccc(O)cc2c1=O
",1.4104,0.7764408457449999,2.0520803297947303
"CC(C)c1cccc(C(C)C)c1NC(=O)N1CCO[C@@H](c2ccccc2)C1
",5.5388,0.750997841206,2.6710069679800537
"O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)[C@@H]1CCCO1
",2.4724,0.912566609554,2.9264489990438367
"Cn1c(=O)c2sccc2n2c(CSc3cccc(F)c3)nnc12
",3.0741,0.528683850292,2.638830682064743
"Cc1ccc([C@H](C)[NH2+]Cc2c(Cl)c(C)nn2C)cc1F
",2.65404,0.921279317825,3.7147650201569498
"CO[C@H]1CCC[C@H]1Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
",2.4505,0.6602613040399999,3.2567597999020625
"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1
",5.31568,0.42948157206,3.1444023172057416
"C[C@H]1OCC[C@H]1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
",3.7508,0.8977655474840001,3.2312978417436518
"COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(OC)c1O
",1.4979,0.663747993124,3.3210910730283016
"c1ccc([C@@H]([NH2+]C2COC2)C2CCCCC2)cc1
",2.2702,0.868006507137,3.570265376446833
"CN(Cc1ccccc1)C(=O)c1cncc(Br)c1
",3.1163,0.8614087659849999,1.846392801557524
"O=C(C[NH+]1CCOCC1)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
",1.6565,0.663045047679,3.2408981429532613
"CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(F)ccc2F)nc1
",2.1964,0.704341025794,2.1808090468925325
"O=C(NC[C@@H]1CCC[NH2+]1)[C@H]1CSc2ccccc21
",0.7179,0.8583942615379999,4.4786341154005616
"COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc4ccccc4c3)n2)cc1OC
",5.72692,0.33622305113300005,2.306955817697741
"CCCN(Cc1ccc(C)cc1)C(=O)C[NH+]1CCC(C(=O)NC)CC1
",0.77452,0.7791158718100001,3.2900191482645536
"C[C@H](CNC(=O)N[C@H](c1ccc(Cl)cc1)[C@@H]1C[C@H]1C)C[C@@H](C)O
",3.7433,0.688319339196,3.664725623380964
"O=C(CCc1ccccc1)N1N=C(c2ccco2)C[C@H]1c1ccccc1
",4.5901,0.649414320875,2.5494306622811216
"Cc1nc2n(n1)CCC[C@H]2NC(=O)Nc1ccc(OCCC(C)C)cc1
",3.66802,0.804180308829,2.913821749572209
"CCN(c1ccccc1)S(=O)(=O)c1cnc(Cl)c(Br)c1
",3.7127,0.7439322025030001,2.2504125786082203
"Cc1ccc(CNC(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)cn1
",3.37282,0.875427803096,3.0471572168794507
"C[C@@H](Oc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1
",1.6168,0.869162041881,3.326266494869083
"Cc1ccc(C(=O)CSc2ncccc2Cl)s1
",4.07992,0.6022884510450001,2.240867543379018
"Cc1csc(=O)n1CCCC(=O)Nc1ccc2c(c1)OCO2
",2.3658200000000003,0.918746400953,2.226943137406538
"CC[NH+]1CCN(c2ccc(C[NH2+][C@@H]3CCN(CC(F)(F)F)C3)cn2)CC1
",-0.4936,0.7347716123129999,4.814460834811294
"Cc1noc(COCC(=O)Nc2cccc(C#Cc3ccccc3)c2)n1
",2.93312,0.711790308864,2.315490420637749
"O=C(Cc1cc(F)ccc1F)Nc1cccc(CN2CCCCC2=O)c1
",3.6585,0.863148763851,2.0444662878004567
"Cc1cccc(Cl)c1NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1
",4.2008199999999984,0.8538924554080001,2.492813024230644
"O=C(NC1CCCCCCC1)c1cnn2c1nc([O-])c1ccccc12
",2.7988,0.774456132241,2.6108046608341766
"CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(C)cc2)c1
",4.63932,0.8015131345209999,1.6273671768199875
"Cc1ccc2[nH]c3c(=O)n(CC(=O)N[C@H]4CCCc5ccccc54)ncc3c2c1
",3.38002,0.5554780650600001,2.9297526078251988
"Cc1csc([C@H](C#N)C(=O)c2ccccc2OCc2ccccc2C)n1
",4.82902,0.5635455847199999,2.758394930445391
"CCOc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N(C)C
",3.3093,0.74045657632,2.1089061515113605
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1cccc(C#N)c1
",2.64868,0.889612905879,2.793591396784917
"C#CCN(CC#C)Cc1c(C)nc2sccn12
",1.77262,0.768522438867,3.3351290818405563
"Cc1cccc([C@@H]([C@@H](C)[NH3+])N2CC[NH+]3CCCC[C@@H]3C2)c1
",0.41952,0.848803064138,5.215894395666656
"O=C(CN1CCc2cc(F)ccc2C1)Nc1nccs1
",2.279,0.94519478013,2.148885026160668
"CC(C)[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1
",0.7423,0.838062419632,3.719266482150092
"C#CCOc1ccccc1/C=C(\C#N)C(=O)NCCc1ccccc1
",2.96448,0.477576713553,2.246158928484336
"O=C1NC(=O)[C@@]2(CCC[C@@H]2CNC(=O)C2(c3ccccc3)CCC2)N1
",1.6028,0.733535448798,3.917848092070789
"COc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
",2.1106,0.56451415898,2.307192899799458
"O=C([O-])c1cccnc1-c1cccc(F)c1
",1.2512,0.767626044303,2.355317706117564
"CC[C@@H]1CC[C@H](O)[C@H]([NH+](C)C[C@@H]2CCC[NH+]2CC)C1
",-0.4921,0.6424566243240001,6.18675595393613
"CC[NH2+][C@H](C)c1cccn1Cc1ccc(C(=O)[O-])cc1
",0.5442,0.850534140828,3.9112007344426636
"COC[C@@H](C)Cn1c(CCCl)nc2cc(Br)cnc21
",3.2576,0.7415034760729999,3.170185686432264
"C[C@@]12CC3CC(NC(=O)C[NH2+]CC4CC4)(C1)C[C@](C)(C3)C2
",1.825,0.802761191081,6.004067465555643
"CCc1cc(NC(=O)C(=O)N[C@@H](C)[C@H](O)c2ccc(F)cc2)n(C)n1
",1.2984,0.717840770398,3.1967811182771713
"C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1
",2.0563,0.628268798109,2.7498082795203387
"CCCN1CCO[C@@H]([C@H](O)Cc2sccc2Br)C1
",2.5248,0.896830691071,3.5516765298119
"Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1-n1cnnn1
",0.30004000000000003,0.825590517485,2.59058886587162
"CC(=O)c1ccc(SCC(=O)NC[C@H](C)c2ccsc2)c(F)c1
",4.1018,0.580630038016,2.806198853508576
"Cc1nccn1-c1cncc(N[C@@H]2CCCC[C@H]2n2cccn2)n1
",2.76302,0.79451797291,3.615980760145737
"O=S(=O)(Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc(F)cc1
",4.0807,0.581248653204,1.9099093198105912
"CCC(=O)N1CCc2cc(CNC(=O)NCCCOC)ccc21
",1.8214,0.758404647943,2.164353974157267
"Cc1ccc(NC(=O)[C@@H](C)Sc2nc(N)cc(N)n2)c(F)c1
",2.20782,0.590191969039,2.7142664281061153
"COc1ccc(C)cc1CC(=O)N1CC[NH+](C)CC1
",-0.09698,0.85176859956,3.2287891467175514
"Cc1ccc(-n2ccnc(SCC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1C
",4.54196,0.5960109024920001,2.215584467739585
"COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
",3.8914,0.7336195644269999,1.799450900611074
"CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Br)cc3)S2)cc1
",4.4379,0.682922196091,2.821695230966636
"CC(C)/C(=C\c1ccc(C2CC2)cc1)CO
",3.5957,0.7946499197570001,2.460434139683997
"O=C(N[C@@H](C(=O)c1ccccc1)N1CCCC1)c1ccco1
",2.3142,0.861761129252,2.6495422934907307
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1cccc(C=O)c1
",2.5516,0.635838140718,2.8717096418721866
"Cc1noc(C)c1[C@H](C)C(=O)NC[C@@H](O)c1c(Cl)cccc1Cl
",3.55154,0.8377235267800001,3.271321559905773
"COc1ccccc1[C@@H]1C(C(=O)Nc2cc(Cl)ccc2C)=C(C)Nc2ncnn21
",4.17612,0.648911709213,3.026301388313003
"O=C(C[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1F
",4.2921,0.507967659817,2.644919082214063
"C[NH+](Cc1ccccc1O)Cc1ccccc1OCc1cccnc1
",2.5811,0.695894227806,3.283135761258277
"COc1ccc(-c2nnc3n2[C@@H]2CCCC[C@@H]2N(C(=O)CC[C@@H]2CCCO2)C3)cc1OC
",3.7474,0.661081383395,3.6557147824976814
"CCOc1ccc(C(=O)Nc2c[nH]cc(Br)c2=O)cn1
",2.1834,0.89779563448,2.6187048063804483
"CC(C)[C@@H](CO)NC(=O)Cc1cccc(Br)c1
",2.1247,0.878235741144,2.449665304933829
"CCCS(=O)(=O)NC[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.8109,0.795530067676,4.12729305004401
"C[C@H]1CCC[C@@H](N(C)C(=O)Nc2ccccc2)C1
",3.729,0.822772470502,2.639481054698777
"CC(C)n1c(N2CCN(S(=O)(=O)C(C)C)CC2)nc2sc3c(c2c1=O)CCCC3
",2.7779,0.729428774725,2.7663016522904567
"CCCN1CCC(=NNC(=O)c2csc(C)c2C)CC1
",2.95654,0.8593113330490001,2.65678914703979
"Cc1ocnc1CNC(=O)N1CCN(CC(=O)NC2CCC(C)CC2)CC1
",1.50512,0.819408153809,2.6267645232765844
"COc1ccc(CN/C=C2\SC(=S)N=C2[O-])cc1
",1.4167,0.853480440273,3.063108638661598
"CNC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1ccc2nn(C(C)C)cc2c1
",1.2927,0.818518320826,3.0410075603830187
"CC(C)[NH2+][C@]1(CO)CC[C@@H]([NH+]2CCC[C@H]2C)C1
",-0.691,0.626309843014,6.360446325978482
"NC(=O)[C@H]1COCCN1C[C@H](O)c1c(F)cccc1F
",0.1843,0.848875753926,3.2769480222060765
"C[NH2+]C[C@@H](C)C(=O)N(C)c1ccc(F)cc1
",0.6178,0.815790914565,3.533864426410803
"C[NH2+][C@@H]1CCC[C@@H](N(C)Cc2ccc(OC)cc2)C1
",1.6314,0.882147964358,3.642555296213281
"O=C(CCCn1ccnn1)N[C@H]1CCOc2ccccc21
",1.6983,0.915204167214,2.834284904751033
"C[C@H]1CCCN(C(=O)c2ccccc2OCc2cscn2)C1
",3.5942,0.8437780033040001,2.5934458992599616
"CCc1nn(C)c(OC)c1CNC(=O)c1cc(C)cc(F)c1
",2.36862,0.923108410391,2.457337203340604
"Cn1cccc(C(=O)N2CCC(CNC(=O)c3c(F)cccc3F)CC2)c1=O
",1.9457,0.8738568251279999,2.289288609751422
"C[C@@H]1C[C@@H]([NH3+])CN(c2ccc([N+](=O)[O-])cc2C(N)=O)C1
",0.1504,0.620183469261,3.6891836865417384
"COc1ccc(/C(C)=N/n2c([S-])nnc2Cc2ccccc2)cc1
",3.0556,0.524169953075,2.7031170849264736
"CC1(C)CC(=O)c2sc(NC(=O)Cn3ccc(=O)c4ccccc43)nc2C1
",3.2518,0.7428621867090001,2.566235678437211
"CC(C)n1c([C@@H](C)NC(=O)Cc2cccc(F)c2)nc2cccnc21
",3.5712,0.753460749517,2.7193736477553414
"C#CCN1CCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)CC1
",0.0296,0.742230047133,2.343706434109833
"COc1ccc(N2C[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1Cl
",2.6384,0.7244124264899999,3.1470564053847534
"O=c1oc2ccccc2c(NCc2ccccc2)c1NS(=O)(=O)c1cccs1
",4.2674,0.443117910953,2.2780844677395877
"CC(=O)NC(C)(C)c1noc(-c2ccc([S@@](C)=O)cc2)n1
",1.8452,0.937537030527,3.1545013472219745
"C[C@H](NC(=O)CCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2
",3.6484,0.7087551682250001,5.101132471115175
"Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2)c(C)c1
",3.99644,0.823518733094,2.8348510446633397
"CC[C@@H](Sc1nc(N)cc(N)n1)C(=O)N[C@H](C)c1ccccc1
",2.3891,0.554295260325,3.0525098275856752
"Cc1ccc(C)c(-c2nc(NC(=O)Cc3ccccc3)sc2C)c1
",4.91656,0.703306672891,1.9620504510488423
"CCSCC[C@@H](C)NC(=O)N[C@H](C)c1cccc(C#N)c1
",3.4501800000000005,0.742243407828,3.0893727847920207
"C[C@H](S[C@@H](C)c1ncc(C(C)(C)C)o1)c1ccc(C#N)cc1
",5.39918,0.733786475467,3.63509970987552
"N#Cc1ccc(C[NH2+]C2(c3cccc(Br)c3)CC2)cc1
",3.07348,0.909563247919,3.1913473743388057
"CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1
",2.922,0.5815533267890001,2.324155939738354
"CC(C)Oc1cccc([C@@H]2CCC[C@H]2O)c1
",3.1022,0.83707488125,2.744060981883249
"CSc1ccccc1NC(=O)CSc1ccc(F)cc1N
",3.8606,0.627465683044,2.06939511978028
"Cn1c(CNC(=O)C2CCCCC2)cc2ccccc21
",3.3748,0.893684717755,2.0098863524206148
"CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)Nc2ccccc2F)c1
",3.1171,0.790397872873,1.913483227275144
"CC(C)C[C@H]1C[NH2+]CCN1Cc1cccc(O)c1
",1.1859,0.8515744782250001,3.78054383627779
"COCCSc1nnc(NC(=O)C2CCN(c3ccccc3)CC2)s1
",3.1317,0.447505143619,2.15451129940109
"c1ccc(-c2cc(-c3ccccc3)[n+](-c3nccs3)c(-c3ccccc3)c2)cc1
",6.4208,0.324275931164,2.492740783590192
"C[NH2+][C@@H]1CCC[C@@H]1Sc1cc2ccccc2[nH]1
",2.3743,0.857894234402,4.366748319144705
"Cc1ccccc1-c1noc(-c2ccccc2C(=O)NC[C@@H]2CCCO2)n1
",3.62082,0.729830833676,2.581277134023201
"CCC(C)(C)NC(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1
",2.6088,0.868492596513,2.4955384007417525
"Cc1ccc(Cc2nnc(NC(=O)/C=C/c3c(C)nn(C)c3C)s2)cc1
",3.43956,0.68661885721,2.4171837571138184
"CC1(C)CCC[C@@]1(CC(=O)[O-])[NH+]1CCCCC1
",0.1441,0.781265278336,5.156031845885939
"CC(=O)N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)CC1
",2.2993,0.846847259217,2.115151133920578
"COCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
",1.57772,0.466597564085,2.1966362028497532
"Cc1cc(NC(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)no1
",4.40062,0.355739503671,2.199343379559473
"N#Cc1cccc(Cl)c1N1CCC(NC(=O)C2CCCCC2)CC1
",3.87698,0.874844529928,2.2800970180368427
"CC[C@H]1CN(C(=O)c2sc3nc(C)nc(C)c3c2C)C[C@H]1[NH+](C)C
",1.61166,0.925740828852,4.190815133010142
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)c1cnoc1-c1ccco1
",2.4081,0.714681212914,3.55283967927385
"COc1ccc([C@@H](C)N(C)C(=O)c2cccc(-n3cnnc3)c2)cc1
",3.1091,0.708984416975,2.678492335265016
"C#CCNC(=O)CN1C(=O)N[C@@](CCCC)(c2ccccc2)C1=O
",1.3733,0.5926916783789999,2.8996187681355536
"Cc1ccc(C)c([C@@H](C)[C@](C)(O)C(=O)[O-])c1
",0.90784,0.837268545628,3.5796364415455386
"CC(C)CC[C@H](C)NC(=O)C(=O)Nc1ccc([S@](C)=O)c(F)c1
",2.4425,0.7796296191,3.2275275884620926
"CC(C)[C@@H]([NH2+]CCCn1cc[nH+]c1)c1ccc2c(c1)CCO2
",1.5879,0.7825230426440001,4.781499505029191
"C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1F
",4.7567,0.745465652112,2.238713004348876
"O=C(CCCC(=O)c1ccccc1)Nc1ccc(Cl)cn1
",3.7267,0.803655280761,1.8181520819706307
"CC(C)(C)C(=O)NCCC(=O)Nc1ccc(C#N)cc1
",2.04918,0.8844789569689999,1.9318311800068209
"CN(CCCOc1ccc(Cl)cc1)CN1C(=O)C(=O)N(C)C1=O
",1.4188,0.431088947831,2.2969353773694383
"COc1cc(OC)c(NC(=O)c2csc(-c3ccoc3)n2)cc1F
",3.8117,0.735570044437,2.3745599533112856
"COc1cc(F)cc(CNC(=O)Cc2c(F)cccc2Cl)c1
",3.4857,0.893410764278,1.9448242399105915
"O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc2c(c1)Cc1ccccc1-2
",4.0656,0.474711468851,2.239453156815344
"CCCNC(=O)Nc1cc(CN2C(=O)[C@@H]3CCCN3C2=O)ccc1OC
",2.1533,0.763341243744,2.7060902000036737
"COC(=O)C(C)(C)[C@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1
",2.4666,0.7655099500220001,3.0244128604829137
"CCCN1Cc2cccc(C(=O)Nc3cc(Cl)ccc3OC)c2C1=O
",3.9667,0.8490875534289999,2.1276938735392807
"C[C@H](NC(=O)N(C)C1CCC1)c1cccc(Cl)c1
",3.5949,0.868589852292,2.445141416848479
"CCOC(=O)N/N=C\C1=CC[C@@H]2C[C@H]1C2(C)C
",2.7107,0.601940528742,4.266398436154254
"CC[NH+]1CCN([C@@H]2CC[C@H](O)C2)C[C@@H]1C
",-0.4913,0.673143973383,5.094806970961481
"CC[C@@H](CSC)N(C)C(=O)Cc1cc(Br)ccc1OC
",3.6002,0.725501109884,2.9688239945159243
"NC(=O)c1ccc(NC(=O)c2cc(F)ccc2Br)c(F)c1
",3.0785,0.877583694526,1.877667102213545
"CN(CC(=O)N[C@H](c1ccc(F)cc1)C1CCCC1)C(=O)OC(C)(C)C
",4.0401,0.8266796959970001,2.7073754639583183
"Cc1ccc(C)c(NC(=O)c2cccc(OC(C)C)c2)c1
",4.3429400000000005,0.8679865886920001,1.649964044835354
"Cc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(F)cn2)cc1F
",3.05382,0.903621587396,3.8542596305976833
"Cc1ccnc2nc(C(=O)Nc3cncc4ccccc34)nn12
",2.23322,0.6151166462309999,2.432133343582331
"COC[C@@H](O)CN(C)C(=O)C(=O)Nc1cccc(F)c1C
",0.53832,0.7929365016959999,2.8459807572855933
"O=C(c1cccc2ccccc12)N1CCSc2nnc(COc3ccc(F)cc3)n21
",4.0335,0.4808809394120001,2.5390705362346933
"C/C1=C/CC[C@]2(C)O[C@@H]2CC/C(C)=C\CC1
",4.3907,0.416964270681,4.122524052802608
"CSCCC(=O)N1CC[C@@H](C2CC[NH+](CCc3ccccc3)CC2)C1
",2.1256,0.8076891640170001,3.809255466210858
"CC[NH+]1CCN(C(=O)NCc2ccc(OC3CCCC3)nc2)CC1
",0.833,0.8525637415039999,3.3933677490449634
"CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)[C@@H](C#N)c2ccc(F)cn2)C1
",3.4804800000000005,0.866729272264,3.6542794016165714
"C[C@@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1F)[C@H]1CCCO1
",4.126,0.709839117343,2.9722192967753056
"CC(C)N1C(N)=[NH+]C[C@]1(C)c1cc2cc(Br)ccc2o1
",1.5298,0.882135252826,4.156586139038069
"COCCN1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)CC1=O
",1.9627,0.891900520105,2.9124168442473515
"COc1ccc([C@H](O)[C@@H](C)C#N)c2ccccc12
",3.04148,0.888012586138,2.991084855603756
"C[C@@H]1CCN(C(=O)C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)C[C@@H]1O
",1.6683,0.722099183291,3.4057415353537
"CCn1cc([C@H](C)NC(=O)COc2ccc(Cl)cc2C)c(C)n1
",3.42944,0.861335408747,2.617174712025061
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)N[C@H]1CCCc2c1cnn2C
",3.7235,0.877198547171,3.2220758306236474
"CCS(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
",3.5079,0.533558204073,2.0785185382326965
"COC(=O)CCCNC(=O)c1cc(Cl)c(I)cc1OC
",2.6362,0.442514224009,2.155013231288873
"CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
",4.2387,0.441056338267,2.90407312940304
"O=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccc(Br)cc1
",2.9252,0.804531128619,3.0298844523416677
"CC(=O)N1CCC[NH+](CC(=O)N[C@H](C)c2ccc(C)c(C)c2)CC1
",0.61774,0.864913000755,3.990152443392068
"O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
",4.8555,0.535647023182,3.654518920181809
"O=C(c1ccc([O-])nn1)N1CCCCC1
",0.1763,0.673409707349,2.7218340132583005
"C=CCN/C(S)=C(\C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1
",2.90512,0.150841086103,2.966941537179988
"CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(S(=O)(=O)N(C)C)c1
",3.5159,0.752941888468,2.0290601914005237
"CS[C@H](C)C[NH2+][C@@H](C)c1c(C)nn(-c2ccccc2)c1C
",2.86504,0.8835647721,3.9587560739166894
"Cc1cnc2c(c1)nc(CCl)n2[C@@H](C)c1nc(C)cs1
",3.85274,0.668387747757,3.308423261915191
"CCO[C@H]1C[C@@H]1C(=O)Nc1cccc(CN(C)C(=O)C(F)(F)F)c1
",2.5708,0.860919648407,3.1805273223592536
"CC(C)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1
",4.2176,0.736705938609,1.960064947799008
"CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
",4.2473,0.35458249393700003,2.8683629581498025
"CCS[C@H]1CC[C@H](Nc2ccc([N+](=O)[O-])cc2C(N)=O)C1
",2.7798,0.617978310111,3.2890749068079352
"CO[C@@H](CNC(=O)N1CC[C@@H](C)[C@H](O)C1)c1ccc(F)cc1
",1.9255,0.898291589383,3.300461655393697
"Cn1c(C[NH+]2CCC(c3cc[nH]n3)CC2)cc(=O)n(C)c1=O
",-1.2304,0.786280462409,4.3124049949038765
"COc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(OC)c(OC)c3)n2)cc1
",3.1358,0.635999473845,2.4787996311300766
"O=C(Cc1c[nH]c2cc(F)ccc12)NCc1csc(C2CC2)n1
",3.4998,0.7356176666680001,2.3882006121346735
"CCC[C@@H]1c2ccc(C)n2CCN1C(=O)Nc1cccc(OC)c1
",4.19402,0.878800285741,2.8265582730994225
"CN[C@@]1(C(=O)OC)CCC[C@@H]1CCSc1ncccn1
",1.8901,0.494116620187,3.686877208808946
"Cc1ccsc1[C@](C)(O)C1(C[NH3+])CCC(C(C)(C)C)CC1
",3.72862,0.852785519899,4.150238999043837
"CC[NH+]1CC[C@@H](N(C)C(=O)c2cnc(-c3ccc(OC)cc3)s2)[C@H](C)C1
",2.2039,0.8753339781720001,4.323554071766024
"COCCNC(=O)NC(=O)C[NH+]1Cc2ccccc2N(C)C[C@@H]1C
",-0.618,0.65375374182,4.056155230157541
"Cc1nn(Cc2ccc(C(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C)c1Br
",4.42884,0.726739069226,2.8843294952199217
"Fc1cccc(OC(F)F)c1CNc1nnnn1-c1ccccc1
",3.0149,0.742069536945,2.394187319040185
"CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccccc3Br)N2C1=O
",4.4394,0.625829499751,3.3705317251426736
"CCN(C(=O)[C@H](C)[NH+](C)Cc1cccc(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1
",1.4322,0.7830380014849999,4.262670466419493
"CC[C@H](C)NC(=O)c1cccc(-c2cc(Oc3ccccc3)ncn2)c1
",4.4642,0.6837276480310001,2.4675467142291723
"COc1cccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1
",3.14608,0.89063617892,3.0134023084758117
"Cc1ccc(C(=O)Nc2ccc(CC(=O)N3CC[NH+](C)CC3)cc2)c(C)n1
",0.85014,0.8552557578030001,3.0081921561700065
"COc1cccc(NC(=O)CSc2nccn2Cc2ccccc2Cl)c1
",4.3242,0.587571394512,2.0101833356175067
"CCCC[C@H](C(=O)OC)[C@@H](O)c1ccc(Br)cc1
",3.4619,0.8002693213600001,2.8512059231076794
"CC(C)[C@@H]1C(=O)NCC[NH+]1C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1
",0.8178,0.689134973041,4.649267495308423
"Cc1cccc(C(=O)N[C@H](C(=O)N2CCCCC2)C2CCN(C(=O)c3cccs3)CC2)c1
",3.71982,0.728993355155,2.7642154822116165
"COc1cc2c(cc1OC)[C@H](c1ccc(C)c(C)c1)C1=C(CCCC1=O)N2
",4.88514,0.807301797543,2.8480901663606204
"N#C[C@@H]1CN(Cc2coc3ccccc23)CCO1
",2.15718,0.81208112521,3.093393388057862
"CCOc1ccc(-c2cc(=O)n(Cc3cc(C)ccc3C)cn2)cc1
",3.97414,0.684302389307,2.067843218841864
"Cc1c(C(=O)N(C)C(C)C)oc2c(C)cccc12
",3.53004,0.791716801767,2.2908836952226856
"O=C(NCC1(O)CCOCC1)C(c1ccccc1)c1ccccc1
",2.4762,0.887065990485,2.216869946847161
"CC[C@@H](C)CN(CC)C(=O)[C@@H](Br)C(C)C
",3.3005,0.670728306927,3.318800200237619
"CC[C@H]([NH2+][C@@H](C)c1ccc(C)c(F)c1)c1ccco1
",3.50282,0.857915010499,3.946796515371481
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
",3.4867,0.887431766112,1.7753635209068364
"CCc1cnc(CCNC(=O)NNC(=O)c2ccc(Cl)cc2)s1
",2.5456,0.7216476223720001,2.286393974157267
"Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1
",3.99392,0.5529840970350001,2.169522384386541
"Cc1nc([C@H]2CCCN2C(=O)c2cnn(C)c2)nc2c1CC(=O)N2CCc1ccccc1F
",2.7667200000000003,0.5959929718860001,3.316924967381308
"CCC[C@H](C)NC(=O)[C@@H](C)Nc1ccccc1OC
",2.8004,0.790895174384,2.559689024023932
"Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)Cc3cncs3)cc2)n1
",3.30664,0.761463056994,2.7912831599772505
"C[C@H](C(=O)NN)[C@@H](C)n1ccc([N+](=O)[O-])n1
",-0.0217,0.33370197553500003,3.9394592236414905
"CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cccnc3)ccc21
",3.9733,0.434857306821,2.1494185582895704
"CC1(C)CN(CC(=O)NC(=O)NC2CCCCC2)CCS1
",1.9723,0.8406618425910001,2.629389904656419
"C[C@H]1Cc2cc(F)ccc2[C@@H](C)N1Cc1cccc(C(=O)N(C)C)c1
",4.0353,0.811552357825,3.0810331741496864
"CCN1CCO[C@@H](C(=O)Nc2ccccc2Sc2nccn2C)C1
",2.2305,0.901891185574,2.8966435672170707
"CCCC(=O)Nc1ccc(SC(F)F)cc1
",3.7399,0.777472377949,1.9133253984252543
"CCOC(=O)c1cc(OCC)c(Br)c(OCC)c1
",3.4232,0.738778441609,1.9599645625696238
"Cc1ccc(N2CCC[C@H]([NH2+]Cc3ccc(C(N)=O)cc3)C2)nn1
",0.61632,0.858354687103,3.5689967444745943
"O=C(Cc1cccc2ccccc12)NNC(=O)NC[C@@H]1CCCO1
",1.8917,0.755082584287,2.5359426880961897
"N#Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2)cc1
",1.18158,0.838551623865,1.844463177146641
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1OCC(F)(F)F
",3.796,0.790173433391,2.9219006951403195
"N#Cc1ccc(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)cc1
",-0.41442,0.8328398433290001,3.326586708519761
"CCN(CC)S(=O)(=O)N(C)[C@@H](C)c1ccco1
",1.859,0.7892784142110001,3.0452865758368386
"O=S(=O)(NCc1ccco1)c1cc(Br)c2cccc3c2c1CCC3
",4.1625,0.6805044105600001,2.5224608976355043
"COc1ccc(OC)c(CN2CCc3nc(N4CCCC4)ncc3C2)c1
",2.6523,0.8197979642319999,2.2745422425000985
"Cc1noc(C)c1C[C@@H](C)NC(=O)c1c[nH]nc1-c1ccccc1Cl
",3.69594,0.7078828045569999,3.146203098304792
"C[C@@H]1CN(C(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)C(C)(C)CO1
",2.3765,0.831291773521,3.4030430833709007
"COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)N2CCCN(C(N)=O)CC2)cc1
",3.9568,0.624071329824,2.4757969479960167
"Cc1cnc2c(c1)[nH]c(=S)n2-c1ccc(Br)cc1C
",4.46243,0.637804383924,2.4817630218989724
"COc1cc(OC)cc([C@H]2CCN(Cc3ccnc(Cl)c3)C2)c1
",3.7417,0.758613165514,2.6224309557813044
"CCC(=O)N1CCCC[C@H]1C(=O)NCc1cccc(OCC(F)F)n1
",2.1328,0.81637046551,2.934614087315781
"CC(=O)NCCNC(=O)N1CCN(Cc2ccon2)CC1
",-0.3621,0.750215964073,2.3944590050475547
"O=S(=O)(NCCc1ccn(-c2ccccc2)n1)c1ccccc1
",2.3933,0.7562490260770001,1.9551953412861192
"CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ncc(C#N)c(N)n2)c1C
",2.41562,0.34102224441,3.1360055274159877
"CC(=O)O[C@@H](CCc1ccccc1)c1nccn1C
",2.6571,0.771506652069,2.685434065725929
"COc1ccc(F)cc1NC(=O)NCc1nc(C(C)C)cs1
",3.7359,0.85563685505,2.1841947317138697
"C[C@@H](O)CCNC(=O)N[C@H](C)c1ccc(Cl)s1
",2.5326,0.772609158827,3.041308386034337
"CCN(Cc1cccc(C)c1)C(=O)NCC(C)(C)C[C@H](C)O
",3.32362,0.797088087078,2.84741886617652
"Cc1c(C)n(Cc2ccncc2)c2nc[n+](CCCN3CCOCC3)c(N)c12
",1.6884400000000002,0.6633201205120001,2.872149425004544
"Cc1ccnc(NC(=O)c2ccc(SCc3csc(C)n3)cc2)c1
",4.69954,0.644259159317,2.1738187571672767
"COc1ccccc1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
",3.0414,0.5627984328819999,2.0213123412687324
"COC[C@H](C)[NH+]1CCN(Cc2cn3ccccc3c2C#N)CC1
",0.54638,0.89367211498,4.1672274592778065
"CC(C)CCOCC[NH+]1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1
",0.9798,0.712272751388,4.357728594107025
"[NH3+]C[C@H]1C[C@]1(C(=O)[O-])c1ccccc1
",-1.0639,0.6953772103489999,4.28672421648741
"CCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
",5.3483800000000015,0.520590548989,3.1545127746381816
"CC(C)CN(CC(C)C)C(=O)C[NH+]1CCc2nn(C)c(=O)cc2C1
",-0.1381,0.812161166064,4.2733439222466565
"OCc1ccc(Oc2ncc(Br)cn2)cc1
",2.5237,0.937395999984,2.089806669328265
"C[C@H]([NH2+][C@H](C)[C@@H](C)C(=O)[O-])c1ccc(F)cc1
",0.2246,0.8187123057950001,4.442832723679271
"CCN(C(=O)CNc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1
",1.7875,0.899884549924,2.7399676462586893
"Cc1n[nH]c2c1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)SCC(O)=N2
",2.77922,0.627848620722,3.955282481244218
"COc1cc(C2(C(=O)[C@@H](C#N)c3ccc(F)cn3)CC2)ccc1C
",3.4458,0.827099423971,3.186630280503782
"CN(C[C@@H]1CC[NH+](Cc2ccccc2)C1)C(=O)N[C@H]1CCCC1(C)C
",2.3115,0.8462349431720001,4.495866912143204
"COCc1ccc([C@H]2CC[NH2+]C[C@@H]2C(C)C)cc1
",2.1559,0.8708551771520001,3.9803480230245696
"Cc1cnc(C(C)(C)NC(=O)c2cccc(Oc3cnccn3)c2)s1
",3.69892,0.734885015119,2.6816139664041607
"Cc1n[nH]c2ncc(C(=O)NCCC[NH+](C)C3CCCCC3)cc12
",1.2336200000000002,0.705911957368,3.95394992173212
"Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2)cc1
",1.61832,0.8474394214640001,1.6416929931936366
"Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC2)cc1
",0.89412,0.905336499407,2.2637140053941027
"CCc1ccccc1[C@@H](O)[C@@]1(C[NH3+])CC[C@H](C)C1
",2.3307,0.844915342913,4.1029237216767855
"CCc1nnc(SCC(=O)Nc2cc(C)c(C)cc2Br)n1CC(C)C
",4.6066400000000005,0.629615671941,2.3442704669458743
"C[NH+](C)Cc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
",2.1931,0.7779500430740001,2.663231049494449
"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)C(C)(C)C)CC1
",0.67678,0.826414420109,4.196297614384805
"C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(C#N)c1
",3.25848,0.839713747908,2.6675860654440497
"N#Cc1cn(-c2c(F)cc(F)cc2F)c(=O)nc1[O-]
",0.59508,0.7704276081710001,3.2244869525742903
"N#Cc1ccccc1CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O
",2.28808,0.856497115669,3.256365070323053
"CN(Cc1cccc(Cl)c1)C(=O)c1cn(Cc2c(F)cccc2F)nn1
",3.5302,0.6682215580449999,2.2813169499483816
"CC(=O)N[C@H](CC(=O)Oc1cccc(C)c1C)c1ccc(C)cc1
",3.78476,0.651934408363,2.437310000783503
"O=C([O-])CSCC(=O)Nc1ccc(N2CCOCC2)nc1N1CCOCC1
",-0.8236,0.662876955953,2.7954259618380206
"COC(=O)c1ccc(CCNC(C)=O)cc1
",1.1518,0.785723061258,1.5365463774462318
"COc1cc(F)c(NC(=O)NNc2ncccc2Cl)cc1OC
",3.0399,0.720300280988,2.2142364075892167
"COc1ccnc(Nc2ccc3[nH]nc(C(N)=O)c3c2)n1
",1.204,0.670146864682,2.436045928124477
"COc1ccc(CNC(=O)c2cc(F)c(F)c(F)c2F)c(OC)c1
",3.1902,0.5077087149289999,2.111425703398302
"O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)NCc1ccccc1
",0.9706,0.757465297589,2.7595571418777034
"CNC(=O)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1
",3.1757,0.841734910214,2.000868392270501
"O=C1CN(C(=O)CCc2cccnc2)c2ccccc2N1
",1.9995,0.940426279937,2.128100619171136
"C[C@H]1CN(C(=O)Nc2cnn(CC(F)F)c2)CCO1
",1.4008,0.915543476216,3.0651586907864026
"Cc1c(C[NH+]2CC[C@@H](CNC(=O)NC(C)(C)C)C2)cnn1C
",0.23102,0.7638086419600001,4.491285863721675
"CC(=O)Nc1cccc(CNC(=O)CNC(=O)c2ccc(F)cc2)c1
",1.8303,0.752794681248,1.729466620792028
"CC(C)(C)[C@H](O)CNC(=O)N[C@H]1CCCC1(C)C
",2.2713,0.726625922923,3.5155099947199577
"O=C(Nc1cc(O)cc([N+](=O)[O-])c1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
",4.9961,0.298023848146,2.8278302738644694
"O=C(c1ccc(-n2cnnc2)cc1)N1CCCC[C@@H]1Cn1cccn1
",2.1587,0.7344939635150001,2.934879463021158
"Cc1[nH+]ccn1C1(C(=O)[O-])CCN(C(=O)NCc2ccco2)CC1
",-0.34558,0.8560515474179999,3.7946622157547236
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1C[C@@H](C)S[C@H](C)C1
",1.081,0.8079401877150001,4.634404956098079
"Cc1nc(CNC(=O)CCCC[C@@H]2CCSS2)c(C)s1
",4.0902400000000005,0.581270056073,3.3715103642865056
"Cc1ccnc2c1nc([C@H](C)Cl)n2-c1c(F)cccc1F
",4.30692,0.633298537461,3.0284952324655867
"COCC(=O)N1CCC[C@@H](c2cc(CO)[nH]n2)C1
",0.2544,0.825592924806,3.0976569584497358
"CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)cc1
",1.7967,0.546573962778,2.534274525883564
"CC[C@@H](C(=O)N1CCc2c(c(-c3nnc(-c4ccccc4F)o3)nn2C)C1)c1ccccc1
",4.3547,0.437175194154,3.055387355183876
"Cc1ccc(-c2cc(C(=O)NCCC3=CCCCC3)[nH]n2)cc1C
",4.31384,0.772018158069,2.37017126552848
"COc1cccc(C(=O)NCC(=O)Nc2ccc(Cl)cc2)c1F
",2.8562,0.8754073284289999,1.7889950614353722
"CCCCn1c(N)c(N(C)C(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
",2.2143,0.827532283583,2.3997086541457135
"C[C@@H]1CN(C(=O)Cn2cnc3cc(F)c(F)cc32)CCO1
",1.5618,0.8522659314759999,2.8690426496305363
"Cc1nc(Cl)ccc1COC(=O)c1cnn2cc(Br)cnc12
",3.20562,0.5068295381310001,2.6503260867152925
"Cc1ccc([C@H](C)[NH2+][C@H](c2nc(C3CC3)no2)C(C)C)cc1F
",3.41622,0.8696669674779999,4.051059312475783
"CC(C)Oc1ccc(C[NH+]2CCN(c3ccccc3[C@H](O)c3ccccn3)CC2)cc1
",2.8556,0.61503556331,3.685432928367909
"Cn1ncc2c1CCC[C@@H]2NC(=O)c1c[nH]nc1-c1ccccc1Cl
",3.2710000000000004,0.744085013803,3.215740845557539
"CCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCCCC3)cc21
",4.0851,0.789246484368,2.102592566386738
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)C1C(C)(C)C1(C)C
",2.76634,0.921721007551,3.0771908132673484
"Cc1cccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)c1
",3.57704,0.595887308744,1.8971395878249933
"CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O
",0.3262,0.702492461831,3.687403501652828
"COC(=O)C1(c2ccccc2)CC[NH+](C[C@H](O)c2cccc(F)c2)CC1
",1.6488,0.8061488052500001,3.7408225811730405
"Cc1cc(C)cc(NC(=O)CN2CC[NH+](CC(=O)NCc3ccccc3)CC2)c1
",0.75884,0.6594397246729999,2.9897511124387415
"CCOC(=O)[C@@H](F)Oc1ccc(Cl)cc1Cl
",3.2309,0.773134602762,2.7147130847292282
"Cc1cc(S(=O)(=O)NC[C@H](O)CO)sc1Br
",0.45052,0.7469485267649999,3.206739458355603
"Oc1cc2c(cc1C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2
",2.8048,0.8555979538940001,3.4008616261736853
"CC1(C)CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC[S@]1=O
",2.6174,0.8317449404,3.257441030452922
"Cc1noc(C)c1S(=O)(=O)N1CCc2ccccc2C1
",2.03844,0.853431902534,2.171147663523307
"Cc1ccc(O[C@H](C)C(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)cc1
",1.87472,0.928590616457,3.0274502682562434
"O=C(NCCc1nnc2n1CCC2)C1CCN(C(=O)c2cccs2)CC1
",1.4969,0.869588064674,2.390102971245037
"CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCCC3)c2)c1
",4.0038,0.8210353283319999,2.079866412540584
"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1cn2ccccc2n1
",3.1010000000000004,0.633625728377,2.6301678697202893
"CCCC(=O)N1CCC[C@H](C(=O)NCC(C)(C)CC(C)C)C1
",3.2136,0.772746963618,2.8099309913394914
"COC(=O)c1cccc(C(F)(F)F)c1F
",2.6311,0.537166072236,1.9869780892181181
"COc1ccc(C(=O)N(C[C@H]2C=c3ccccc3=[NH+]C2=O)C(C)C)cc1OC
",-0.1083,0.7817810274670001,3.6674964143985895
"Cc1ccccc1[C@@H](C#N)NC(=O)c1cnc([C@@H]2CCCO2)s1
",3.2977,0.918516563078,3.4239810906975627
"O=C1Nc2cc(Cl)ccc2S/C1=C/C(=O)N1CCCCCCC1
",4.0608,0.748362096507,2.4534894233234836
"C[C@H]1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3F)CC2)C1
",2.7148,0.6947035434000001,3.0363616520368346
"CC(C)(C)NC(=O)c1cccc(NCc2noc(C3CC3)n2)c1
",3.0874,0.875323240989,2.3130460229738343
"CC(C)Oc1cc(NC2CC[NH+](Cc3cccnc3)CC2)nc(N)n1
",0.9004,0.7329041515000001,3.6682108515612586
"[NH3+][C@H]1CCC[C@@H]1CNC(=O)c1cccc(C(F)(F)F)c1F
",1.9849,0.828802437735,3.6527321593557502
"Cc1nc(C)n(CCCNC(=O)c2cnc(Nc3ccccc3)nc2)n1
",2.24864,0.635189018987,2.3126221048482747
"COC(=O)c1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1
",1.9252,0.5401318744129999,2.2107078858739455
"CC(C)c1ccnc(N2CCC3(CC2)C[C@@H](O)CO3)n1
",1.7202,0.8986372569359999,3.8076571599022175
"CCc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1
",4.03014,0.859625142841,1.9558548063804475
"O=C(CCCOc1ccccc1)Nc1nnc(C2CCCCC2)s1
",4.3835,0.72419612115,2.050883508215369
"O=C(NCc1ccccc1F)Nc1ccc(S(=O)(=O)C(F)F)cc1
",3.1437,0.850480002051,1.9947328039900205
"NC(=O)C1(NC(=O)CCn2cnc3sccc3c2=O)CCCCC1
",1.1525,0.855647254163,2.6418782791031408
"C[C@@H](N[C@@H]1CC[C@H]([NH+](C)C)C1)c1nc2ccccc2n1C
",1.2895,0.898638826603,4.204740505426036
"Cc1nccc(CNC(=O)N(C2CC2)[C@@H](C)c2ccco2)n1
",2.8132200000000003,0.91533656809,3.1065827556495407
"CCS[C@H]1N=N/C(=N\C(=O)[C@H](Cc2ccccc2)n2cnnn2)S1
",2.5752,0.782308912235,4.2697479478875735
"Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC3=NCCS3)cc12
",3.94052,0.711426810714,2.6319166207920284
"CCc1noc(CN(C)Cc2nnc(-c3c(Cl)cccc3Cl)o2)n1
",3.6208,0.640380588043,2.61032126552848
"COc1ccc(-c2cc(COC(=O)Cc3cccc(C)c3)no2)cc1
",3.94452,0.615881196405,2.018097390022797
"Cc1cc(F)cc2[nH]c(C(=O)NNc3cc(C#N)cc(Cl)n3)cc12
",3.2924,0.493558499437,2.743429818915393
"CC(=O)Nc1ccc(NC2=NC(=O)/C(=C(\C)c3ccc(N)cc3)S2)cc1
",3.6997,0.552657300411,2.431538235512134
"O=C([O-])[C@@]1([NH2+]C2CC2)CC[C@H](SC2CCCC2)C1
",0.4292,0.803953114138,5.065639425739501
"CC(=O)N(C)c1cccc(NC(=O)N2CCC[C@H]2c2ccccc2C)c1
",4.34672,0.8563554345190001,2.6015403580647902
"COCCNS(=O)(=O)c1cccc(C(=O)N(C)[C@H]2CCC[C@@H](C)C2)c1
",2.262,0.750857267596,2.9489789935476804
"Cc1cc(=O)[nH]c(-c2ccc(NCc3c(C)cc(C)[nH]c3=O)nc2)n1
",2.05756,0.678984671574,2.7428864010118077
"O=C(CCCOc1cccc(Br)c1)N1CCOCC1
",2.4669,0.779172864074,1.8947893631049373
"Cc1csc(CCCNC(=O)CCN2c3ccccc3CC[C@@H]2C)n1
",3.73172,0.746137478044,2.8054523840190786
"CC(=O)Nc1ccc(C(=O)N(CCC(F)(F)F)C2CCCCC2)cc1
",4.3723,0.815504033224,2.175015784671628
"O=C(Nc1ccc(Cl)c(F)c1)c1ccoc1
",3.3244,0.857823694067,1.9568407830406398
"O=S(=O)(NCCOc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1
",3.4396,0.605532006684,1.9577448804975592
"C[NH2+]C[C@H](C)C(=O)Nc1ccnn1C
",-0.8121,0.693502378468,4.038214020983967
"CCOC(=O)[C@H](CC)S(=O)(=O)[C@H](C)c1nc(C)no1
",1.19552,0.7343383185310001,3.644009450059434
"CSc1ccc(N2C[C@@H](c3nnc(N)o3)CC2=O)cc1
",1.8942,0.8742413650540001,3.0384812144889337
"CCC(CC)S(=O)(=O)/N=C(\[O-])c1ccc(N2CCOCC2)c(F)c1
",1.2876,0.572383077525,3.1444230137802283
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)NCCCc1ccccc1
",1.9262,0.629558934796,3.1436794425099093
"CCOC(=O)C1=C(C)N/C(=C\c2cccc(Cl)c2)C1=O
",2.6903,0.526137453335,2.3804380331536747
"CC[NH+]1CCN(CCNC(=O)c2cnc3scc(C)n3c2=O)CC1
",-0.98538,0.7633367927570001,3.6608513560262175
"CN(C(=O)CC[C@H]1CCCO1)[C@H](c1ccccc1)c1ccc(F)cc1
",4.3327,0.7497827598289999,2.858790281173098
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)N1CCN(c2cccc[nH+]2)CC1
",0.56494,0.737959786902,3.8240340337163814
"CN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(Cc1ccccc1)C2=O
",4.2582,0.599101721785,2.7666359432405567
"C[C@@H](NC[C@](C)(O)c1ccc(F)cc1)c1cccnc1
",2.779,0.8757532047390001,2.8880790162120693
"CC[NH+](CCO)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1
",1.09712,0.683411955773,3.846772664207036
"O=C(c1ccc(C(F)(F)F)nc1)N(CCO)Cc1ccccc1
",2.7351,0.91530326165,2.074636888358448
"CN(C(=O)c1cnc2ccccc2n1)C1CCCCC1
",3.0345,0.832143785451,2.089826405471012
"CC[NH+](C)CCNCc1cc(C#N)cs1
",0.24398000000000006,0.696315284018,4.380936189723276
"CCNS(=O)(=O)[C@H]1CCN(C(=O)C[C@@H](C)c2cccc(OC)c2)C1
",1.729,0.815246988548,3.1856426531822786
"Cc1[nH]c2ccccc2c1C(=O)N1CCC[C@H](S(N)(=O)=O)C1
",1.36942,0.883421866917,2.8211570712334813
"CCC[NH2+][C@]1(C(=O)[O-])CC[C@@H](Sc2nnc(C)n2C)C1
",-0.76978,0.778946634138,4.987164525702577
"CCN1C(=O)[C@](C)(C(=O)NCc2cccc(F)c2)Oc2ccccc21
",2.6461,0.866220103201,2.690660680722376
"CC[NH2+][C@H](Cc1ccc(Cl)cc1)[C@@H]1CSCCS1
",2.6830000000000003,0.896577982775,4.311502547911447
"CCc1oc2ccccc2c1C[NH+]1CCC(n2cccn2)CC1
",2.6117,0.80148169222,3.7152630761412535
"CC(=O)C1=C(C)C(C(=O)NNC(=O)OC(C)(C)C)=N[C@H]1C
",1.2909,0.758683788193,3.4675441272489635
"Cc1ccn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
",4.48762,0.4945410558899999,2.134007306441232
"C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1
",1.7071,0.5986964717600001,3.7359626486001765
"CCc1ccsc1CNC(=O)NCc1cccnc1
",2.7049,0.8772148442550001,2.33358656590214
"CC[C@H](CCO)Nc1cncc(Cl)n1
",1.7029,0.7914769591130001,3.123290165487236
"Cc1ccc(C)c(OCC(C)(C)C(=O)NN)c1
",1.6983400000000002,0.478659925691,2.338291197225171
"CCOC(=O)c1nn(-c2ccccc2)cc1C=C1C(=O)c2ccccc2C1=O
",3.5116,0.3887398352750001,2.3110940831242
"Cc1nc2[nH]c(-c3ccc(Br)cc3)nc2cc1Br
",4.45832,0.660489293723,2.470113163548476
"Cc1cc(C)c(CNn2c(C)ccc2C)c(C)c1
",3.7739,0.840810460001,2.4975852847046305
"Cc1nc(-c2cc(C(=O)NCc3ccnc(OC(C)(C)C)c3)co2)cs1
",4.21382,0.697797564295,2.7394861807176127
"Cn1cc(/C=C2\SC(=S)N(C3CCCC3)C2=O)c2ccccc21
",4.3221,0.575179454565,2.3941187939528543
"O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1n[nH]c2ccccc12
",1.9356,0.6057716911,2.8106363165376926
"COC(=O)Nc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2F)cc1
",3.71842,0.840579065927,2.2950111632832915
"COCCNC(=O)NCC1CCN(C(=O)c2snnc2C)CC1
",0.64432,0.7539833611560001,2.437257406109927
"CCN[C@@H](C#N)CC(=O)NC(C)C
",0.40278,0.662249746917,3.0037224589372347
"C[C@H]1C[C@H](C)CN(C(=O)NCC2CC[NH+](Cc3cccs3)CC2)C1
",2.2305,0.860578297345,4.289498354003197
"Cc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)nn1C
",1.56152,0.797726377775,2.3792859281244763
"CC(C)CCN(C)C(=O)Nc1ccc(OCC(F)(F)F)cc1
",4.1375,0.8235534481899999,2.111592718334084
"CS(=O)(=O)c1cnn(-c2ccc(Cl)nn2)c1N
",0.3014,0.863554340616,2.7542782875261747
"Cc1nnc(NC(=O)COc2ccccc2C(C)C)s1
",2.98742,0.910199571232,1.986022114072755
"Cn1ccnc1[C@H](NC(=O)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1
",4.0742,0.5517509651420001,2.645683944998403
"CC[C@H](C#N)Oc1cccc(CNc2ncc([N+](=O)[O-])cc2C)c1
",3.5913,0.600711816765,3.001751718767012
"Cc1ccc2[nH]c(Sc3cccc(F)c3C[NH3+])nc2c1
",2.90352,0.7718300766060001,2.8957295605736237
"O=C(NCCN1CCCCCC1=O)NCc1ccco1
",1.4814,0.8654345498639999,2.1601409943304297
"O[C@H]1CC[C@@H](c2ccccc2)C[C@H]1Cc1ccncc1
",3.5689,0.899507416047,3.0127427977255934
"Cc1nc(-c2cccc(NC(=O)COc3ccc(F)cc3)c2)no1
",3.20162,0.766821099295,1.8944033725518918
"COC(=O)c1ccccc1NC(=O)N1CC=C(c2ccc(O)cc2)CC1
",3.5,0.810241690975,2.1563750196091918
"Cc1cccc(C(=O)NCCC(=O)Nc2nc[nH]n2)c1
",0.87172,0.763870233891,2.4900153905331384
"CC(=O)N[C@@H](C(=O)NCc1ccc(CN2CCCC2=O)cc1)C(C)C
",1.5859,0.794588262405,2.4749529693033594
"NC(=O)[C@H]1CN(Cc2c(F)cccc2F)CCO1
",0.6509,0.8792353052200002,2.6956144969112743
"O=C(CCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
",2.9763,0.7072310623199999,2.1495355265341733
"Cn1cc(C[NH+](CCO)Cc2cccs2)c(-c2cccc(Cl)c2)n1
",2.3794,0.677727579903,3.874226175912721
"COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC
",3.0124,0.478734633634,2.4501717074309024
"CC(C)C[C@@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1
",2.5446,0.7930101206290001,3.243706257270497
"CCc1ccccc1N1C[C@H](C(=O)NCc2ccc(N3CCCC3)[nH+]c2)CC1=O
",2.3326,0.8201706956199999,3.4607081023306936
"O[C@@H](CSc1ccccc1)[C@H]1CCCc2cccnc21
",3.6547,0.847277891522,3.1880377934517785
"COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C)c1cn(C)nc1C
",2.35962,0.826539341885,2.6612340997614474
"c1cnc(N2CC[NH+](Cc3csc4ccccc34)CC2)nc1
",1.5964,0.804557581063,3.4605254550888542
"COc1ccccc1[C@@H](C)CC(=O)O[C@@H](C)c1nccs1
",3.9497,0.732350535608,3.077654536354311
"COC(=O)c1s/c(=N/C(=O)[C@H]2CC(=O)N(CC(C)C)C2)[nH]c1C
",1.10302,0.842616660248,3.5708684022058472
"CCCn1nnnc1CN1CCC(C)(C(=O)OCC)CC1
",1.2483,0.74408535973,2.5769716517229124
"O=C(CN1CCc2ccccc2C1)c1c[nH]c(C(=O)N2CCCC2)c1
",2.4917,0.8714012426719999,2.2965804247962414
"C[NH+](C)C[C@@H]1CSCCCN1C(=O)c1ccc2cc[nH]c2c1
",1.2601,0.904905972214,3.818237417117104
"Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1N1CCCC1=O
",4.02912,0.733816774709,2.128678624559916
"COc1ccc(S(=O)(=O)NC[C@H](O)C2CCCCC2)cc1C
",2.22312,0.842113741832,2.5811010813217514
"CCOc1ccc([C@H]2N=[NH+]C(=S)N2/N=C/c2cccs2)cc1
",2.3128,0.6766153289899999,3.8456422934907315
"Cn1c(=O)oc2cc(S(=O)(=O)NCc3cc[nH]n3)ccc21
",0.3331,0.7380103446590001,2.926429800353942
"COc1cccc(NC(=O)C(=O)N/N=C/c2c(Cl)cccc2Cl)c1
",3.0908,0.489719323061,2.0605044457810635
"Cc1ccccc1-n1c(C)nnc1S(=O)(=O)Cc1nc(C2CC2)no1
",2.11844,0.6896148435430001,2.6976529944184016
"Cn1nc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)Cc1ccccc1
",2.6704,0.7014601240270001,1.9861910967031555
"CNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)cc1
",-0.6773,0.697413943823,3.4819470553490497
"O=C(CN1C(=O)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O)N1CCOCC1
",1.9638,0.707803547297,2.5100018859139457
"COc1cccc2cc(S(=O)(=O)N3CCCCCC3)c(=O)oc12
",2.3663,0.804345669577,2.2240521990093374
"C[C@@H]1C[C@@](C[NH3+])(N2CC[NH+]3CCC[C@@H]3C2)CCO1
",-1.4711,0.669811922529,6.080320343238237
"O=C(OCc1csc(-c2ccccc2)n1)c1cc(=O)c2ccccc2o1
",4.2735,0.485778834397,2.1401434570749984
"O=S(=O)(N/N=C/c1ccc(OCc2ccccc2F)cc1)c1ccccc1
",3.7171,0.4846153288490001,1.9825786245599168
"CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](O)c1cc(F)ccc1F
",2.3667,0.745444621898,2.852180021381715
"Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)[C@@H]2CCC[C@H](C)C2)no1
",3.08032,0.840117747368,3.464108875898665
"CCn1c(Cn2cncn2)nnc1C1CCN(c2nc(N)cc[nH+]2)CC1
",0.1131,0.708389102342,3.6290786797470616
"C[NH+](CCc1cccs1)CC1(O)CCCC1
",1.1104,0.8020009741699999,4.127002716836253
"CCO[C@H](C)c1noc(CNC(=O)N[C@@H](C)c2ccc3ccccc3c2)n1
",3.8807,0.639080302,3.1172157311102024
"Cc1ccc(OC[C@@H](O)C[NH+](C)CC(C)C)c(C)c1
",1.21384,0.787219404257,3.923497377661244
"O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ncnc5ccccc45)CC3)cc2)c1)[C@@H]1CCOC1
",2.7529,0.44957457618,2.9731892180796335
"CCC(=O)Nc1cc(C(C)(C)C)nn1Cc1ccccc1
",3.5774,0.910140073631,2.048644946692116
"CC(/C=C1\SC(=S)N(CC(=O)NCC(=O)[O-])C1=O)=C\c1ccccc1
",0.7002,0.591725811791,2.8240632763104205
"CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2csc(C)n2)c1
",1.69202,0.807870871047,2.4028687418021413
"CC[C@H](C)NC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.461,0.680414239576,2.622150334842265
"O=C(COc1ccc(Cl)cc1Cl)NCCc1csc2nc(-c3cccs3)nn12
",4.5638,0.425880617218,2.5244742113293306
"C[C@H]1CN(C(=O)CSCc2cc(-c3cccs3)on2)C[C@@H](C)S1
",3.9887,0.770498574861,3.5672782934947644
"COc1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)CC2)cc1
",3.10682,0.7862963070260001,2.390678752009199
"C[NH+]1CC[C@H](CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
",0.552,0.728243462555,4.089034183647248
"COCCn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc2ccccc21
",2.2856,0.464969932741,2.8936112513557437
"COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1
",4.487419999999998,0.5440675376699999,2.17133993332663
"Cc1ccc(C(F)(F)F)cc1N[C@@H](C)c1[nH+]ccn1C
",3.33952,0.903592424074,3.818936815028745
"CC(=O)NCC[C@H]1CCCCN1C(=O)Cn1nc(C)cc1C
",1.40724,0.903428047019,2.760894523944703
"COc1cc(S(=O)(=O)N2CCN=C2C)ccc1F
",1.257,0.841667572367,2.5415567132760604
"N#Cc1ccc(NC(=O)c2ccc(Cl)o2)cc1Cl
",3.71038,0.8863659788060001,2.164581272145762
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1CCCN(C(N)=O)C1
",0.5823,0.865528662965,3.463382693709933
"Cc1occc1-c1nnc(SCc2cccc(C(=O)NCC(C)C)c2)n1N
",3.23842,0.470855007629,2.3989340590040147
"COC[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(NC(C)=O)c2)C1
",1.8312,0.890123243847,2.5772977889481368
"CC(C)c1cc(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)on1
",1.9347,0.79443713214,2.5929737913608566
"CC[C@@H](C[C@H](C)CC)[NH+](CC)C1CCC([NH3+])CC1
",1.6591,0.7001152740719999,5.644023137689345
"Cc1cccn2nc(NC3(CO)CCCC3)nc12
",1.75472,0.8723125028509999,2.8250858401930965
"O=C1CC=C(C(=O)N[C@H]2N/C(=C\C(=O)N3CCN(c4ccccc4)CC3)CS2)C=N1
",0.8828,0.706697799217,3.912558005514314
"O=C(NC[C@@H]1CCCO1)C1CC[NH+](Cn2ncc3ccccc3c2=O)CC1
",-0.0559,0.7953791929340001,3.7818385751137584
"CC[NH+]1CCC[C@@H]1CNC(=O)Cc1ccc(F)c(F)c1
",0.6907,0.833344118769,4.140765279948332
"Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2)c1ccccc1
",4.86,0.355306617276,2.8028436355482484
"Cc1c(C(=O)NNC(=O)COc2ccccc2[N+](=O)[O-])oc2ccccc12
",2.48942,0.525398417289,2.1545949901781025
"O=C(NC[C@H](O)Cc1ccccc1)Nc1cnn(-c2ncccn2)c1
",1.3874,0.636461811551,2.7716076263794576
"CCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1)[C@H]1CCCC[C@H]1C
",3.41332,0.7664721393639999,3.2993319959985783
"CC1CCN(C(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
",5.1085,0.7748263383920001,1.8437619825324865
"C[C@H]1CN(CCC(=O)[O-])S(=O)(=O)C1
",-1.5921,0.590904121601,4.302125173869361
"COc1ccc(N2C(=O)[C@H]3C[C@@H]2C[NH+]3Cc2cccn2-c2ncccn2)cc1Cl
",1.5019,0.698714886716,5.0867906028618926
"NC(=[NH2+])c1ncccc1Cl
",-0.8006,0.432266376401,3.1186950077011537
"C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c1
",4.0053,0.41011835644,3.5230408718749313
"CC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccn2)C1
",2.9977,0.850229885014,2.614036391481907
"COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](CC(C)C)N1
",2.9424,0.845197453411,3.22256040336865
"Cc1oc(C)c([C@@H](Cl)Cc2ccc(F)c(F)c2)c1C
",5.00566,0.6924679448459999,2.9689474895569976
"C[C@H]([NH2+][C@@H]1C[C@@H](C)N(C)C1)[C@H](O)c1ccc(Cl)cc1
",1.4179,0.88642516457,4.398094393315217
"CC1=C[C@@H](C(=O)N/N=C(\C)c2ccc3ccccc3c2O)N=N1
",3.1238,0.6650464556710001,3.4835760983310617
"CCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc2c(c1)CCCC2
",4.3385,0.67386569295,2.2615784639872403
"Cc1ccc(C(=O)Nc2cccc[n+]2Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1
",3.75772,0.564577728824,2.467852712295601
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NCc1ccccc1
",4.0575,0.51916954374,2.1993661216781817
"Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cccc(F)c1
",4.20974,0.568078550628,2.190425462337521
"Oc1cccc(CC2=C[C@H](Cl)CC2)c1
",3.2623,0.574845246465,3.0530321181499573
"Cc1cccc(NC(=O)c2cn(C)c3c(Cl)cccc3c2=O)c1
",3.75262,0.756650073583,2.0118359268199875
"CC(=O)Nc1cccc(NC(=O)c2cc(Cl)c[nH]2)c1C
",3.18722,0.8004006245919999,2.1212355156711578
"CC(C)[NH+]1C[C@H](C)[C@@H](NCC(=O)N2CCN(Cc3ccccc3)CC2)C1
",0.232,0.78275279837,3.94888199304874
"COc1ccc(OCc2ccc(C(=O)N[C@H](C)c3nc4ccccc4o3)o2)cc1
",4.4994,0.476573474375,2.6559663440889345
"CC(C)[C@@H](C)[NH+]1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21
",-0.0032,0.7748046247079999,5.457997410130953
"FC(F)COc1cc(CNC2=[NH+]CCN2)ccn1
",-1.1451,0.656876953347,3.856392644926826
"CC[C@@](C)([C@@H]([NH3+])Cc1cc(C)cc(C)c1)N1CCOCC1
",1.95734,0.905652081012,3.799983660123585
"Cc1c(-c2nsc(NC(=O)c3cccc(Cl)c3)n2)nnn1-c1ccc(Br)cc1F
",4.90152,0.418086712509,2.558719142909593
"CNC(=O)c1cc(C)ccc1NC(=O)CCC(=O)c1ccc(F)c(F)c1
",3.23442,0.764610255018,2.0076409737540177
"NC(=[NH2+])SCCCc1ccccc1
",0.4262,0.42446940168,2.6775757167447924
"C[C@@H]([NH3+])[C@H](C)c1ccsc1
",1.482,0.678119493421,4.304816745005303
"C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)CCc1ccc(Cl)cc1Cl
",4.3203,0.808792820076,3.0496127652293463
"Brc1ccc(-c2cnc(CNN3CCCCC3)s2)cc1
",4.0631,0.866373771261,2.511661297347109
"CCC[NH2+]C[C@H]1CCCO[C@H]1c1ccc2ccccc2n1
",2.6759,0.854408701142,4.0176946381333405
"CCc1oc2ccccc2c1CN(C)C(=O)c1ccnc(Cl)c1
",4.3158,0.642327940247,2.3499158676483898
"O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1
",3.0838,0.436489586634,2.7098343822079407
"Cc1nn(C)c(C[C@H]([NH3+])[C@@]2(C)CCCO2)c1Cl
",1.10402,0.894560269685,4.352822098408919
"COc1cccc([C@H](N)c2nc(COc3ccc(C(C)(C)C)cc3)n[nH]2)c1
",3.7379,0.674026925634,2.9264247817452347
"N/C(=N/OCc1ccccc1)c1ccc(N2CCC(O)CC2)cc1
",2.4848,0.502770691614,2.111799397396611
"C[C@@H]1CC([NH+](C2CC2)[C@@H]2CCS(=O)(=O)C2)C[C@H](C)C1
",1.0455,0.853467256884,5.297653041688854
"O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCC(C(=O)[O-])(n2cc[nH+]c2)CC1
",-1.6193,0.693568745274,4.355650790612485
"CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.96372,0.8485900082690001,2.3888122005853685
"CC[NH2+][C@@H](C)[C@@H](C)c1ncc(Cl)cc1F
",1.9494,0.848305182477,4.43281947149268
"CCO[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-1.3039,0.6295336436360001,4.727398849950337
"CCn1cc[nH+]c(N2CC[C@H](Cc3ccccc3)C2)c1=O
",1.7513,0.86429375341,3.6129582928647697
"COC(=O)C[C@@H](C)S(=O)(=O)Cc1sc(C)nc1C
",1.62634,0.777456904632,3.246126025552845
"COc1ccc(C[C@H]2Nc3ccc(C(=O)NC[C@@H]4N=CC(C)=N4)cc3O2)cc1OC
",2.6781,0.7317774685539999,3.8872013156595133
"CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
",3.7289,0.720985317744,2.080432421521225
"C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1
",0.7448,0.685714618335,3.6582934174593222
"O=C(C1CC1)N1CCC[C@@H](CNc2nccc(CCC(F)(F)F)n2)C1
",3.032,0.841800232194,3.023941559843254
"Cn1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)c(-c2cccs2)n1
",3.41448,0.52854177713,2.4057901048482755
"Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1C[C@H](C(N)=O)Oc2ccccc21
",3.04254,0.844771807552,2.955598615582023
"CS(=O)(=O)N1CCC([NH2+]Cc2cccc(C(F)(F)F)c2)CC1
",1.1928,0.908421255062,3.2483564341098337
"COc1ccc(Br)cc1SCCCO
",2.9322,0.656627544837,2.144353958473204
"Nc1ccc(OC2CCCCC2)nc1
",2.3753,0.782674073541,2.1486700791255355
"O=C1CCc2ccc(C(=O)Nc3cccc4cccnc34)nc2N1
",2.7668,0.756447943738,2.3325446721218874
"COc1ccccc1OCc1nc2ccc([N+](=O)[O-])cc2[nH]1
",3.0587,0.5705628192000001,2.0238662143296136
"Cc1ccc(C/N=C/C2=C([O-])CC(C)(C)CC2=O)cc1
",2.5693200000000003,0.790814113639,3.0802478233634654
"COc1cc2c(c(OC)c1OC)[C@H](c1ccccc1OC(C)C)CC(=O)N2
",3.9737,0.803291168986,2.8669625712189184
"CCS(=O)(=O)N1CCC(C(=O)Oc2cc(C)c(Cl)cc2C(C)C)CC1
",3.73892,0.5535029251829999,2.4024785610905326
"C[C@@H](CN1CCOCC1)NC(=O)c1cc(-c2ccccn2)nc2ccccc12
",2.7473,0.737713637597,2.6105582703662598
"COc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c(OC)c1
",4.0716199999999985,0.822105240121,2.261839371412874
"COc1ccc2c(c1)CCCN2C(=O)NC[C@H](C)N1CCOCC1
",1.8781,0.919799407354,2.7431459083541916
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC([C@H](O)c3ccccc3)CC2)C1
",2.0243,0.8703261781039999,4.135012554481191
"COc1ccc(C(=O)Nc2ccc3oc(C(=O)Nc4ccc(C)cc4)c(OC)c3c2)cc1
",5.26302,0.419703267854,2.086842215768717
"C[C@H]1CN(C(=O)CNC(=O)Cc2cccc(F)c2)C(C)(C)CO1
",1.5103,0.922783193397,2.9696780087283567
"CC(=O)c1ccc(N(C)C[C@H]2CCC[NH+]2C)c(Br)c1
",1.765,0.8594967132269999,4.383112988520973
"O=C1CN(c2ncc(-c3ccncc3)c(-c3ccoc3)n2)CCN1
",1.7348,0.7968279123630001,2.716037137684493
"COCOc1ccc(OC)cc1C[NH+]1CCC[C@H]1C1CCC1
",2.0253,0.7861744482430001,4.206383556029367
"CCc1n[nH]c([C@@H](N)c2ccc(Cl)cc2)n1
",2.0686,0.861196639092,3.0103746231907684
"Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccc(O)cc1)N2
",3.84494,0.6932626427099999,3.0484703841500713
"CCOC(=O)c1sc2ccsc2c1CNC(=O)c1cnn[nH]1
",2.1876,0.698304547757,3.1603057747691743
"COc1ccc2c(c1)=[NH+][C@H](C(=O)NCc1ccccn1)C=2
",-1.7305,0.7432437898149999,3.677862706483936
"COc1ccccc1[C@H](N[C@@H]1CCOc2c(C)cc(C)cc21)c1ccccn1
",4.90984,0.65946240007,3.2104301366676657
"CCS(=O)(=O)CCC[C@@H]([NH3+])[C@@H]1CSCCS1
",0.6604,0.792221545175,4.660799932932201
"CC(C)=CCC[C@@]1(C)CCC(=O)N(CCCn2cc[nH+]c2C)C1
",3.37582,0.696740136828,4.318871690047039
"CC(C)CC[C@H](C)NC(=O)CN1CCO[C@H](CO)C1
",0.6204,0.72627952456,3.01314257431979
"Cc1ccc([C@H](C)Nc2nc3ccc(N)cc3s2)cc1F
",4.49912,0.669772865195,2.63329662616248
"Cc1cc(N)cc(C)c1S(=O)(=O)NCC1CC1
",1.57394,0.8083794603579999,2.228257351071326
"Cc1ccccc1C[NH+]1CCNC(=O)[C@@H]1CC(=O)N1CCCO1
",-0.5676800000000001,0.813739893936,4.513258013774486
"COc1ccc(/C=C/C(=O)O[C@@H](C)C[NH+]2CCCCC2)cc1
",1.7089,0.647377448063,3.8233363182160063
"C[C@H](CCC(C)(C)C)NC(=O)N1CCC[C@H](O)C1
",2.3675,0.814847788797,3.098019855603756
"C[NH+](C)CCOc1ccc(C(C)(C)c2ccccc2)cc1
",2.5358,0.858968885461,2.7764947286459893
"C[NH+]([C@@H]1CCOC2(CCC2)C1)[C@@H]1CCCC[C@@H]1C[NH3+]
",0.4035,0.7809579775830001,5.899333558909133
"C[NH+](C)CC[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)c1ccc(Cl)cc1
",3.2773,0.719924167334,3.348074669086952
"CC(=O)N[C@@H]1[C@@H](Sc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O
",2.4834,0.819063152279,3.849418506049924
"COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1OC
",3.4675,0.615402919898,3.2422193283654623
"C[C@@H]1CCN(C(=O)C(=O)Nc2ccccc2OC(F)F)C[C@H]1O
",1.4558,0.831753585722,3.0941604113768832
"CCOc1c(Cl)cc(C[NH+]2CCNC(=O)[C@H]2CC)cc1OC
",1.0406,0.8319287511869999,4.276280403444248
"CC(=O)NCCN(Cc1cccc(F)c1)Cc1cccc(F)c1
",3.1031,0.8398776664000001,1.9559501871750165
"CCc1nnc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)s1
",2.37818,0.91631106906,2.5921594684049847
"Cn1cnc2cc(C(=O)Nc3ccc(F)c(C#N)c3)ccc21
",2.83638,0.7841659903820001,2.1732233571867585
"Cn1c(CSCc2csc(-c3cccs3)n2)nnc1C1CC1
",4.3109,0.638053130154,2.710538501417526
"Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)Cc1ccc(Cl)nc1
",2.77232,0.4640321821,2.325744983891948
"CCC[C@H](CN1C(=O)[C@@H](C)[C@@H](C)C1=O)[NH2+]C
",-0.0107,0.691076278987,4.695265606198039
"Cc1nc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c(-c2ccccc2)s1
",5.07142,0.485965259073,2.9135601979306798
"CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cnccc23)C1
",2.1986,0.794148849435,2.617084291198969
"COC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
",4.4537,0.556144035761,2.887056360170416
"CC1=C(C#N)C(SCC(=O)NCc2ccc3c(c2)OCO3)=NC(=O)C1
",1.93358,0.888703272765,2.9345051906728497
"COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1O
",3.34729,0.566436351176,3.3334328933042996
"O[C@H](CN1CCOCC1)CN1CCN(c2cccc(Cl)c2)CC1
",1.1551,0.882214103378,2.4995498473375104
"O=C([O-])CCC(=O)c1ccc(Cl)cc1
",1.0528,0.709468654811,2.260982205125336
"Oc1ccccc1C[NH2+]CCc1c[nH]c2ccccc12
",2.1796,0.611670950845,2.915318924465753
"COc1ccc(CN(C)C(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1F
",2.949,0.514451646145,2.344676178556872
"CCN(Cc1ccc(OC)cc1)C(=O)NCc1cccnc1OC
",2.8305,0.84242410706,2.0342947949402443
"CCO[C@@H](C)c1noc(CN2CCc3ccc(F)cc3[C@@H]2C)n1
",3.4255,0.827563934831,3.359591924479165
"C[NH2+]C[C@H]1CCCN(C(=O)[C@@H]2CCO[C@@H]2C)C1
",-0.1568,0.770200295095,4.473677531371582
"CCOc1cc(C(=O)NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)ccn1
",0.4284,0.686768250048,4.165879938994686
"Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)C4CCCCC4)[C@H]3C2)cc1
",2.70052,0.874641644322,3.1948110990778464
"O=C(NCc1c(O)ccc2c1CCCC2)c1cccc(F)c1Cl
",3.9935,0.860456883157,2.3160119623229463
"O=C(Nc1ccn(CCc2ccncc2)n1)c1ccn(-c2cccc(F)c2)n1
",3.0979,0.553906529737,2.4167752744938085
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N(Cc2ccc(Cl)cc2)C2CC2)C1
",2.0796,0.852010075314,3.8257331448933667
"CCC(CC)(CNC(=O)C1C(C)(C)C1(C)C)S(C)(=O)=O
",2.3882,0.819599438909,3.2730401282014845
"O=C(/C=C/Sc1nc2ccccc2o1)c1ccccc1
",4.3165,0.388849790428,2.28566390490904
"CCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12
",4.07462,0.543584201806,2.7724781592535663
"O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(CO)cc2)C1
",3.233,0.855520270616,2.389304868075328
"C[C@H]1CC[C@H](C)N(C(=O)CNC(=O)Cc2cccc3ccccc23)C1
",3.1455,0.9182178887,2.8056600807397274
"C[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)[C@H](C)c1ccccc1
",2.1715,0.717204686575,2.8765945637125534
"CCc1ncc(CN2CCC[C@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cn1
",4.8944,0.555080230796,3.1263137753860613
"CCC[NH+]1CC[C@@H](CNC(=O)C(=O)Nc2c(F)cccc2F)C1
",0.3343,0.698795674305,4.163057904508752
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2cc(Cl)ccc2Cl)cc1
",3.27112,0.6817037257170001,2.196779921521225
"Cc1c([C@@H]2[C@@H]([NH3+])CCN2C2CC2)cnn1C
",0.24822,0.796725027262,4.240566016848285
"CCOc1ccc([C@H](C)NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
",3.682,0.6041855248610001,2.7782217459160243
"C=CCN1C(=O)NC(=N)C1(CCC)CCC
",2.5138700000000003,0.666903369277,3.682569226690013
"C[C@H](Nc1nccn(C)c1=O)c1ccc(Cl)s1
",2.6683,0.928259049217,2.9190118786191626
"CN(CC1CCCCC1)C(=O)CSc1nncn1C1CC1
",2.7438,0.754341400513,2.466539774278324
"CCOC(=O)C1(C)CCN(Cn2cnc3cc(C)c(C)cc32)CC1
",3.27584,0.7942696342059999,2.6368784985939206
"C[C@H](NC(=O)CC/C=C/c1ccccc1)c1ccc(-c2cncnc2)cc1
",4.8144,0.630845507847,2.6249661311020738
"Cc1cc(NC(=O)C[NH+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n(-c2ccccc2)n1
",2.32822,0.615633183261,3.7155793045335184
"CC(C)C(=O)Nc1cccc(NC(=O)C(=O)N(C)Cc2cccs2)c1
",2.9397,0.79852997383,2.20246327631042
"Cc1cccc(N2CCN(c3nc(C(F)(F)F)cc(=O)[nH]3)CC2)c1C
",2.73214,0.8984936081489999,2.515623142531158
"Oc1ccc(CC2(c3ccc(F)cc3)C[NH2+]C2)cc1
",1.5888,0.8692612328039999,2.8848309948065687
"O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1
",-0.8912,0.640465996349,4.968584660578477
"CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1[NH2+][C@@H](C)C1CC1
",0.9826,0.849605877765,4.3902659140080935
"Cc1cc(C)c(C#N)c(S[C@@H](C(=O)N2CCC[C@@H](C(N)=O)C2)C(C)C)n1
",2.41072,0.797958374464,3.4334523256689082
"O=C1C[C@@H](c2ccccc2)N=C(SCC(=O)Nc2cccc3ccccc23)N1
",4.1287,0.677985994443,2.7440858501035983
"O=C(c1cccnc1Oc1cccnc1)N1CCSC2(CCCCC2)C1
",4.1608,0.7814923663109999,3.2438062866567456
"Cc1ccc(C(N)=O)cc1NC(=O)C(=O)N[C@@H](C)CCC(C)(C)C
",2.36342,0.721505122895,2.6858237869972896
"C[NH+](CCCl)C1CCCCC1
",1.0726,0.6224937357320001,4.758566930789789
"O=C([O-])CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S
",2.3346,0.609361080223,2.741548073873465
"COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl
",0.4314,0.7535336803630001,2.8686356628724887
"COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1
",4.7374,0.717226815458,3.280077465579595
"Cc1cc(S(=O)(=O)Nc2cccc(-n3nnnc3C)c2)ccc1OC(C)C
",2.86714,0.6928699248960001,2.2754982695303294
"COCc1ccccc1NC(=O)[C@H](C)[NH+]1CCCCCC1
",1.6189,0.8730237734530001,3.7286513067361438
"Brc1ccc(Cn2c([C@H]3CCCO3)nc3ccccc32)cc1
",4.6986,0.649424573954,2.5239144754433944
"CC(C)(C)[NH2+]Cc1cc(C(=O)[O-])cs1
",-0.0265,0.7889558332719999,4.368379130390681
"Nc1nnc(SCc2cccc3c2OCCO3)s1
",2.1838,0.872278463671,2.5411776901428578
"C[C@@H]([NH2+]Cc1cccc(F)c1F)c1ccc(S(C)(=O)=O)cc1
",2.1929,0.918344072507,3.3731910434907317
"C[NH+]1CC[C@H](CNC(=O)c2ccnc(OC3CCCCC3)c2)C1
",1.0575,0.864962786818,4.002159558498418
"O=C([O-])Cc1ccc(-c2ccc(Cl)cc2)cc1
",2.2994,0.833945314692,2.0030800433790183
"CCc1nc(C(=O)Nc2cc(C(=O)OC)ccc2F)n[nH]1
",1.5451,0.84088630462,2.327900384357898
"CCOc1ccc(-c2cc(=O)oc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
",3.6757,0.505921165025,2.1045901310845507
"CCC[C@@H]1CN(C(=O)Nc2ccc(C(C)C)cc2)CCO1
",3.8428,0.886199808403,2.4911365218600032
"C[NH+](Cc1ccccc1OCC(=O)N1CCCC1)C1CCC1
",1.255,0.868294934376,3.402584669864357
"CN1CCCc2cc(C(=O)N3CCC[C@@H](c4ccc(-c5cn[nH]c5)cn4)C3)ccc21
",3.8739,0.70016973942,3.090948956804402
"CO[C@H]1CCCC[C@H]1NC(=O)NCCC(=O)NCc1ccncc1
",1.3447,0.709279159051,2.9080234376152365
"O=C(Nc1nc2c(s1)CCc1ccccc1-2)[C@H]1CCCN1S(=O)(=O)c1cccs1
",3.762,0.6436628230870001,2.9333064539790463
"CC1=CC(=O)C=C/C1=N\C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1
",4.1108,0.391783965584,2.7233549092064417
"Cc1ncsc1CCC(=O)N1CCC2(CC[NH2+]CC2)CC1
",1.35012,0.926220535584,4.0423093647437085
"Cc1ccc(C(=O)N2CCO[C@@H](C(N)=S)C2)cn1
",0.51712,0.805173412188,2.952266804603582
"Cc1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4cccc(F)c4)nc3C2)cc1
",4.0891199999999985,0.720524372849,2.701926000197407
"Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3CC=C[C@H]3C2(C)C)cc1
",2.86142,0.6841578012530001,3.647566153492285
"CC(=O)Nc1c(C)cc(N[C@H]2C[NH+](Cc3ccccc3)C(C)(C)C2)cc1C
",3.30974,0.746804721584,3.9157209299114
"CC[C@@H](C)NC(=O)c1nc(-c2oc3c(C)cccc3c2C)no1
",3.62794,0.7745827375130001,2.9851409208162685
"CCCN1C(=O)CCc2cc(NC(=O)/C=C(/C)C3CC3)ccc21
",3.6706,0.8206091079889999,2.467690253743065
"Cc1sc(NC(=O)C2CC2)c(C(=O)N(C)c2ccc(F)cc2)c1C
",4.1291400000000005,0.870336072202,2.254494815824337
"C#CCN(CC(=O)[O-])C(=O)Cc1csc(-c2ccsc2)n1
",0.6258,0.7454752638950001,3.2516501393369937
"Cn1c(=C(C#N)C#N)s/c(=C\c2cnn(C(C)(C)C)c2)c1=O
",0.4249600000000001,0.7796440367470001,3.360987503210225
"COC(=O)[C@H](C)Sc1nc([O-])cc(C(F)(F)F)n1
",1.2226,0.47658821098,3.5449937833269853
"Cc1cc(C)cc(C(=O)N(C)[C@H](C)Cc2ccsc2)c1
",4.0681400000000005,0.799300727484,2.7142675376394685
"CC[C@H]1CC[C@H]([C@H](O)Cc2cccc(O)c2)C1
",3.1219,0.828989947763,3.132787146756196
"CCOC(=O)/N=c1\[nH]c2ccc(/C=C/c3ccc(O)cc3)cc2[nH]1
",3.4292,0.631639585666,2.7820863156957043
"COc1cccc(CCC(=O)N2CCC(c3nc(C)cs3)CC2)c1
",3.79892,0.803293455304,2.1415632387726284
"CN(C(=O)NCCCO[C@H]1CCCc2ccccc21)C1CCS(=O)CC1
",3.0232,0.7659062560100001,3.349867944998405
"Cc1ccc([C@@H](C)NC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)o1
",1.79912,0.871913582914,3.7123331532498463
"C[C@@H](C[NH2+]C1CC1)Cc1nccs1
",1.0475,0.761160996432,4.560222654608016
"CC(C)c1nsc(N[C@H](C)[C@H](O)c2ccc(Cl)cc2)n1
",3.8489,0.852484697833,3.2724241061221586
"CN(Cc1cccc(C#N)c1)C1=NS(=O)(=O)c2ccccc21
",2.13918,0.8545115337720001,2.4624427120254677
"CC(=O)c1ccc(NC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)cc1
",3.9332,0.759722484618,2.6216811806095284
"COc1ccc(S(=O)(=O)Nc2cnc3c(c2)c(C)nn3C)c2ccccc12
",3.23932,0.57624560884,2.2631743424048243
"Cc1cc(C)nc(NNC(=O)c2cc(C)nc3c2cnn3C(C)C)n1
",2.48436,0.70815128251,2.5519763197886824
"COC1CCC(CC(=O)Nc2c(C)cccc2C(=O)N2CCCC2)CC1
",3.76482,0.8459742910860001,2.184673564307735
"CCc1ccc([C@@H](C)NC(=O)Nc2cccc(CN(CC)C(C)=O)c2)cc1
",4.5001,0.723753612253,2.454336109680458
"COCC(=O)Nc1ccc(-c2nc(Cn3cccn3)c(C)o2)cc1
",2.47972,0.751677882992,2.23396524546159
"CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1
",2.7015,0.7986954479549999,1.8326769077987493
"Cc1cccc(NC(=O)OC2CCCCC2)c1
",3.87622,0.81431399834,1.7811548079002115
"C=C(C)CS[C@@H]1N=Nc2nc3ccccc3n21
",3.899,0.743090505973,3.749867925915331
"C[NH2+][C@H](C)[C@@H](C)SC1COC1
",0.0886,0.6744684637199999,5.201430296413049
"CC(C)[NH+](CC#CCNS(=O)(=O)N(C)C)C(C)C
",-0.9125,0.647162721654,4.165262248734389
"Cc1ccccc1NC(=O)C[NH2+]Cc1c(C)noc1C
",1.30196,0.872793485978,2.987220190995833
"COc1cc2ncnc(Nc3cccc(C(C)=O)c3)c2cc1OC
",3.5932,0.7053076339319999,1.993473075483232
"C[C@@]12CC3CC(Nc4nc(Cl)nc(Cl)n4)(C1)C[C@](C)(C3)C2
",4.3393,0.841078194703,5.314594714577806
"C=CCN(CC=C)C(=O)[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl
",3.3123,0.760121495523,2.802848331626324
"COCCN(CC(=O)[O-])C(=O)N[C@H]1CC[NH+]2CCC[C@H]12
",-2.7861,0.579512012071,5.2865362229444415
"C/C(=N\NC(=O)c1cccs1)c1cccnc1
",2.2971,0.667148205175,2.144150098324074
"COc1ccccc1[C@H](C)N(C)C(=O)c1cn[nH]c1C
",2.55992,0.929069533951,2.6720367684086987
"CCCNC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1
",1.658,0.90668466947,2.5613007323925943
"COc1c(NC(=O)C(=O)Nc2ccnn2CCc2ccccc2)c(C)nn1C
",1.75352,0.637204555638,2.5628235135039485
"CCC[C@H]1CN(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)CCO1
",3.0974,0.778023652732,2.9089556448886444
"CCOC(=O)C1(C(C)=O)CC(C)(C)C1
",1.9449,0.516824019858,2.7410397065712595
"O=C(C[NH+]1CC[C@H](COCc2ccccc2)C1)NC1CCCCC1
",1.5569,0.8034786112019999,3.826214129593192
"COc1ccc([C@@H]2N=N/C(=[NH+]/C(=O)Nc3ccccc3)S2)cc1
",2.5615,0.907453808091,3.6430292962468087
"Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1C
",3.53194,0.612459528209,2.274261742395936
"O=C(/C=C/c1ccc(Br)o1)NCCC1=CCCCC1
",4.062,0.63135722057,2.5648072652028397
"CC(C)[NH2+]C[C@H](O)C(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1
",-0.3362,0.695408151569,4.1947438748136205
"CC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
",0.8225,0.5816473044389999,2.5638436946468346
"CCSC1(CNC(=O)/C=C(/C)c2cccc(F)c2)CCOCC1
",3.6475,0.784210751564,3.0805284120270877
"C/C(=N\Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1
",3.4836,0.258757721421,2.5619011852574904
"O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccc2c(c1)OCCO2
",3.1121,0.668035205769,2.076482758337878
"CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1ccc(Cl)cc1
",3.62332,0.630670373627,2.122331588187894
"Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)o2)c1
",4.1977,0.624384119658,2.427499926335063
"CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1
",-0.2522,0.852967037966,2.4829967112897653
"CC(C)(C)C(=O)N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl
",3.3309,0.7784078334610001,3.0803846180242034
"COC(=O)c1cccc2c1CCCN2C(=O)Cn1c2ccccc2c(=O)c2ccccc21
",3.9207,0.35556535659,2.3283271270113217
"O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)CN1c1ccc(Cl)cc1
",5.3976,0.429886181755,2.556242886150919
"CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1Br
",3.3696,0.7816011707539999,2.009599783985765
"CCOC(=O)c1c(C)[nH]c(=O)c([N+](=O)[O-])c1[O-]
",-0.15818,0.459129814062,2.935764833588808
"COc1ccc([C@H](C)NC(=O)c2cccc(I)c2)cc1OC
",3.7994,0.7389428559810001,2.2620970460128
"Cc1nnnn1CC(=O)N1CC[C@](C)(O)[C@H](C)C1
",-0.3990800000000001,0.8038881481290001,3.5365029403761263
"Cc1cc(C)cc(OCCNC(=O)Nc2nncs2)c1
",2.35544,0.8301993623880001,2.2682291557153236
"CC(C)(C)CC1=NN=C2CCN(C(=O)c3coc4c3C(=O)CCC4)C[C@@H]21
",3.5075,0.7960592436830001,3.9381702843029354
"CC[NH2+][C@H](c1ccc(C)c(F)c1)[C@@H](C)CC
",2.80462,0.786724090705,3.9591321088957714
"Cc1cc(F)cc(C(=O)N(C)c2ccc(Br)cn2)c1
",3.56822,0.825892174563,2.273568766009726
"CC[C@@H]1CCCC[NH+]1[C@@H](C)[C@H](N)c1ccc(C)cc1
",2.2307200000000003,0.857445310304,4.5868175707183685
"O=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12)c1ccc(F)cc1
",1.5214,0.6754996613750001,3.118998420115002
"O=C(Nc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCc2ccccc21
",3.2213,0.816752001381,2.4533221338340194
"CN(Cc1c(F)cccc1Cl)C(=O)CCc1nc(-c2cccnc2)no1
",3.5153,0.644662107916,2.2975028782370486
"C=CC[NH+]1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1
",1.7033,0.580787243125,3.2961096514069803
"Cc1nnc(NCCNc2ncccc2C#N)c(C#N)c1C
",1.7558,0.81385024235,2.664708220710329
"CN1C(=O)[C@]2(CCCN(C(=O)c3cn4ccsc4n3)C2)c2ccccc21
",2.5462,0.6637794942199999,3.6350331697639167
"Cc1ccccc1OCCOC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C
",2.52592,0.574521031587,2.9094921950672252
"N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
",3.4096800000000003,0.800405383623,2.133746620792028
"Cc1cccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1
",4.98976,0.577901914425,2.3280212198763373
"CCCOCC(=O)NC[C@H](O)c1ccc2ccccc2c1
",2.416,0.768953143871,2.418687460582296
"O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O
",0.4015,0.6571285976619999,3.9086540311459608
"O=C1C[C@@H](C(=O)N2CCCSC[C@H]2CN2CCOCC2)CN1c1cccc(Br)c1
",2.4683,0.6599632960899999,3.358193252231968
"Cc1cc(C)c2c(c1)N(CN1CCO[C@H](C)C1)C(=O)C2=O
",1.51094,0.7815245474570001,2.9381872749059053
"Cc1nc(CCC[S@](=O)Cc2ccc(C(F)(F)F)cc2)cs1
",4.35182,0.744777233343,2.9982289501742123
"COCCn1cnnc1S[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
",2.6926400000000004,0.673181071101,3.2200848990195947
"C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(N)=O
",2.8080000000000003,0.616648150792,2.516990459788449
"CC[NH+](Cc1ccn(C)c1)Cc1ccccn1
",1.0251,0.8252426227130001,4.105666042084875
"CCC1(CC)CC[NH+](CC[C@H]2CCC[C@@H]2O)C1
",1.6325,0.7564033506800001,5.053620800602349
"CC[C@H](CC[NH3+])CNS(=O)(=O)c1ccc(F)c(F)c1
",0.9013,0.795552549025,3.295160159240256
"CCc1nc([C@H](C)NC(=O)c2cccc(F)c2)cs1
",3.3356,0.914670263579,2.5476286472450362
"Cc1ccc(CC(=O)N(CC(=O)N(C)C)c2ccccc2)cc1
",2.65892,0.8484935427529999,1.9262710229738345
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCc1nnc2n1CCCCC2
",2.73282,0.935798273726,3.062485969865594
"CN(C(=O)Cc1ccc(F)cc1F)c1cccc(C#N)c1
",3.04198,0.860309964751,2.1604287663207646
"O=C(c1nc2ccccc2s1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
",4.5533,0.3922854959480001,2.6393106257706265
"CC[NH2+][C@@H](C1=CCCC1)c1cscc1C
",2.79122,0.749865090356,4.613849427648141
"Cc1ccc(C(=O)/C=C/c2ccc(O[C@H](C)C#N)cc2)cc1C
",4.4904199999999985,0.577505360061,2.6010421227393468
"COc1ccc(C(=O)Nc2sc(C(=O)N3CCCCC3)c(C)c2C#N)cc1OC
",3.8238,0.779518690792,2.21279483605114
"C/C(=N\Nc1nnc2c(n1)[nH]c1c(C)cccc12)c1cccs1
",3.71212,0.432497748521,2.7361990152241202
"CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)CS2)cc1
",3.5331,0.816370579152,2.9684802526907124
"CCSc1ccc(C(=O)N[C@@](C)(C#N)CC)cn1
",2.61568,0.826766505638,3.0359341954984007
"O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)c1cccs1
",1.8056,0.489817587927,2.439228188558669
"COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1
",3.97672,0.5963031361469999,1.9316982085623664
"O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@@H]1c1ccc[nH]1
",3.3353,0.906473061485,3.2817044694909043
"CCC(CC)(CO)NC(=O)Nc1ccc(C)c(C(=O)OC)c1
",2.4542200000000003,0.7040932544830001,2.314819054709572
"C[C@H](NC(=O)[C@@H]1C=C(COc2ccc3c(c2)OCO3)N=N1)c1cnn(C)c1
",2.1233,0.843972908136,3.8322411902664304
"Cc1cc(C(=O)N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)ccc1F
",2.21912,0.672448592985,3.3713176687739725
"CC(=O)[C@H]1CC(Cl)=C(Cl)C(Cl)=C1Cl
",3.9737,0.672331622903,3.932051911837275
"O=C(c1ccccc1NCCn1c(=O)oc2ccccc21)N1CCC[C@@H](O)C1
",2.3035,0.7092641135359999,2.7105379660093725
"O=[N+]([O-])c1ccc2sc3c([O-])n(Cc4ccccn4)c(=S)nc3c2c1
",3.40559,0.305574758692,3.0947812470108795
"CCOc1ccc(S(=O)(=O)N2CCCSC[C@H]2C[NH+]2CCCCC2)cc1
",1.6503,0.796967793659,3.873258098844557
"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+](C)[C@@H](C)C2(C)CC2)CC1
",0.38208,0.786437607447,4.5617852590748456
"O=C(COc1csc(C(=O)[O-])c1)Nc1nccs1
",0.5856,0.8830151155239999,2.8771357879828656
"COc1cccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1
",4.1859,0.399448909181,2.2763967910101433
"CNC(=O)c1cnc(-c2ccccc2)nc1CCNC(=O)c1ccc(=O)n(C)c1
",1.1744,0.664424541131,2.4029043211459906
"CC(C)CCNC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1
",3.5065,0.687129729137,2.3170858304200017
"O=C(COc1ccccc1F)NN1Cc2ccccc2C1
",2.2515,0.939157922757,2.1514143644422585
"CCCN[C@H](C[NH+](C)C)c1cc(C)cc(F)c1
",1.31932,0.773780966547,3.791983699582657
"O=C(Nc1ccccc1C(F)(F)F)N1CC(c2nc(-c3ccccn3)no2)C1
",3.7817,0.714990568609,2.403347369394893
"C=CCC[C@@H](C)[NH+]1CCN(c2ccccn2)CC1
",1.1412,0.796568153216,4.170134769100622
"CC[C@@H](NC(=O)CNc1c(C)cccc1C(N)=O)c1ccc(Cl)cc1
",3.4267199999999995,0.6931212924179999,2.5311844074304504
"Cc1cccc([C@H]2CCCN2C(=O)N[C@H](C)c2c(C)noc2C)c1
",4.20756,0.882118314592,3.1317797996179326
"O=C(NCc1ccsc1)NCc1c(F)cccc1OC(F)F
",3.488,0.832865902473,2.377226334854249
"C[C@@H](C(=O)NCC(=O)N1CCc2ccccc2C1)c1cccs1
",2.5527,0.935727627382,2.7035085781589263
"C[C@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2O[C@@H]1C
",3.5417,0.651645830315,3.2531399328543835
"Clc1ccc(Cl)c(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
",4.4391,0.6630938357339999,2.1499985975713716
"O[C@H](C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2
",1.2424,0.7830547574500001,5.622600041376531
"CC(=O)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)cn23)n(C)c1=O
",1.99784,0.5298881323,2.711412807820558
"CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccccc4Cl)CC3)sc2n1
",3.612,0.650082399962,2.4134057926982417
"Cc1cccc(C2=N/C(=C/c3cnc(-c4ccccn4)s3)C(=O)O2)c1
",3.85802,0.5160417351659999,2.605835219316789
"COc1cc([C@@H](C)Nc2ccc(Cl)c(Br)c2)ccc1O
",4.9898,0.776705089199,2.5123452998772304
"Cc1ccc([C@@H]2OCCC[C@@H]2C[NH2+]C(C)C)s1
",2.49602,0.876540755225,4.372425819144704
"CC(C)Cn1c(SCC#N)nnc1-c1ccco1
",2.80978,0.769931031384,2.5401665572136345
"CCc1ccc(NC(=O)C(=O)NCC(=O)N2CCc3ccccc3C2)cc1
",1.8886,0.817485302294,2.0360192685313283
"CCOc1cc(C[NH2+]C(C)(C)CC)cc(Br)c1OC
",3.1084,0.82253908868,3.258431748954382
"COc1cc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1F
",3.1067,0.619262770158,1.929428900430892
"CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N(CC)CCO
",1.59702,0.796041288742,3.930475996344328
"CCN(Cc1ccc(OC)cc1)C(=O)NC1CC1
",2.3891,0.869345699197,1.7925988106073003
"CC[NH+](CC)CCNc1cccc2ccccc12
",2.1764,0.7972820020270001,3.054945307648719
"COc1ccc(N(CC(=O)N(C)C)S(=O)(=O)c2ccccc2)c(OC)c1
",1.9873,0.74030840177,2.0697204970476264
"Cc1ccc(O[C@H](C)CNC(=O)N(C)Cc2nccs2)cc1
",3.06042,0.8796913293529999,2.766521217188002
"Cc1cc(C)cc([C@@H]2CCC[NH+]2Cc2cnnn2C)c1
",1.35194,0.924412850508,4.687023767513399
"C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C#N)C1
",3.60008,0.732159635184,2.931444816973165
"C[C@@H]1OCC[C@H]1NC(=O)C=C1CCSCC1
",1.7334,0.754059648124,4.1237879384049885
"CC(C)C1CCC([NH+]2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)CC1
",1.22,0.797054785272,3.5726813335100243
"Cc1nc(C[C@H](O)[C@@H]2CN(C)CCO2)cs1
",0.68552,0.8616371381010001,3.6183502126524782
"CCOc1cccc([C@@H]2C[C@H]3CN(Cc4ccc(OC)cc4)C(=O)[C@]34CCC[NH+]24)c1
",2.6148,0.798252666701,4.792011433268693
"COc1ccc(Br)cc1C[C@@H]([NH3+])[C@H]1CN2CCC[C@@H]2CO1
",1.4739,0.897908113457,3.9918597622708862
"C[C@H](OCCCC1CC[NH2+]CC1)c1nccs1
",1.9743,0.7936678522399999,4.297632114298375
"O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc1c2CN(Cc2cccnc2)CO1
",4.189,0.605278427754,2.6227961432406808
"Cc1ccc([C@@H]2C[NH2+][C@H](C)[C@H](C)O2)cc1
",1.40672,0.746043158949,4.272499700203073
"O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(I)cc1
",2.8741,0.3781381914450001,2.7578748463512515
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@@H](C)c1ccc(C)cc1
",3.08672,0.8669140104749999,3.297036678789566
"O=C1C(/C=N/CCCn2ccnc2)=C([O-])c2ccccc21
",1.3119,0.619088688523,3.1107326494359526
"Cc1cnn(-c2cc([C@H](C)[NH3+])ccn2)c1
",0.8786200000000001,0.799365506908,3.6703054204925056
"Cc1ccc([C@](C)([NH3+])C(C)C)cc1F
",2.24722,0.752824282554,3.382995195073036
"C[C@H](NC(=O)c1cccs1)c1ccc(S(N)(=O)=O)cc1
",1.8865,0.908985412383,2.344323481695412
"O=c1c(Cl)c(Cl)cnn1-c1cccc(Cl)c1
",3.1927,0.789100321587,2.029611062760919
"CNC(=O)c1ccc(OCC(=O)Nc2cc(C)on2)cc1
",1.36012,0.875879509021,1.899993294486928
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccccn3)c12
",4.2846199999999985,0.5013026736289999,2.6857263059222984
"O=C(Nc1ccc(F)c(F)c1F)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
",3.1312,0.619341002662,2.737142351414942
"CN(C)c1ccc2c(c1)OCCN2C(=O)CCS(C)(=O)=O
",0.9127,0.839067173011,2.4443391669908743
"CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2SC(F)F)c1
",4.3105,0.739294136451,2.1245220347592486
"C[NH2+][C@H]1COC[C@@H]1CNCc1sccc1C
",0.35432,0.798220612506,4.432301316331411
"CC(=O)Nc1ccc(C(=O)O[C@H](C)c2ccccc2N(C)C)cc1
",3.629,0.830463416814,2.472368042741545
"Cc1nc(C)n([C@H]2CCCN(C(=O)C3=COCC3)C2)n1
",1.36264,0.826953817599,3.509789716513227
"CCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O
",1.82334,0.45545596655,2.4648111693746344
"Cc1noc(C)c1[C@H](C)CNC(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",4.25904,0.8279108627480001,3.7505059015726476
"Cc1ncccc1NC(=O)C1(/C(N)=N/O)CCCC1
",1.63532,0.33621336581600003,2.6612588129004244
"CCOc1ccc(Nc2ncnc(N3CCCC[C@H]3C)c2[N+](=O)[O-])cc1
",3.9059,0.598186392377,2.7328057412562003
"CC1CC[NH+](CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)CC1
",-0.5041,0.746798068312,4.473143002832628
"Cc1ccc(C(=O)N2C[C@H](C(=O)[O-])Oc3ccccc32)o1
",0.7457199999999999,0.8267786299150001,3.1240160524988543
"O=C(NC[C@@H]1CCC[NH+](CCc2ccccc2)C1)[C@H]1OCOc2ccccc21
",1.7480000000000002,0.807675003711,4.264202379735857
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)[C@@H]3C[C@@H]3c3cccc(F)c3F)CC2)S1
",0.7844,0.85471072612,4.257410790799758
"Cc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1
",3.94064,0.579300209965,2.897146977305152
"Cc1cc(C[NH+]2CCC[C@H]3CCC[C@@H]32)ccc1-n1cncn1
",1.92312,0.944809954496,4.527888552279912
"COc1ccc(C[C@@H](C)CN(C)C(=O)N[C@H]2CCN(C(C)=O)C2)cc1
",2.136,0.860625684235,2.98769805709283
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)NCCc1ccc(F)cc1F
",1.4187,0.7771697178579999,3.0973697488202703
"Cc1nc2scc(C)n2c(=O)c1NC(=O)Cc1ccc(F)cc1
",2.69314,0.79898712537,2.33989674412768
"Nc1nnc(SCc2cccs2)s1
",2.4741,0.820848842033,2.4587093856363573
"CCCC(=O)NCCNc1nc(C)cc(N2CCCCC2)n1
",2.10352,0.758065782526,2.202176104439504
"CCNC(=O)NC(=O)CN1CCc2cc(C)ccc21
",1.2032200000000002,0.869747752888,2.1063206416377245
"Cc1ccc(O[C@H](C)C(=O)N(C)CC(=O)N(C)C)cc1
",1.30892,0.824896711454,2.4323782277041204
"COc1ccccc1-n1nc(C(=O)N2CCCC[C@H]2C)c2ccccc2c1=O
",3.4089,0.687537414817,2.5792802309666367
"COc1ccccc1CC(=O)N[C@H]1CC(C)(C)Cc2nc(N3C[C@H](C)O[C@@H](C)C3)ncc21
",3.4712,0.7536350718000001,3.6177309611577315
"O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCC2
",5.3237,0.576895252991,2.005764809619928
"O=C(N1CCN(CCc2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
",2.9847,0.826524347082,3.483612332630216
"Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(C)o3)C2)c1
",3.37346,0.897923635431,2.579803793259732
"COc1cc(S(=O)(=O)N2CCC[C@@H](C)C2)ccc1Cl
",2.7692,0.857462639564,2.350211481899498
"CC[C@H]1CCCCN1C(=O)Cn1c(=O)n(-c2cc(C)ccc2C)c(=O)c2sccc21
",3.62184,0.624827660592,2.9580232575037027
"COc1ccc(-c2c(C)nn3c(NN)cc(C)nc23)cc1OC
",2.3159400000000003,0.568453521124,2.3964431383584497
"C[C@@H](NC(=O)Cc1cccc(F)c1)c1ccncc1
",2.6406,0.912504670118,2.2559776554695183
"CCN(Cc1cccc(C)n1)C(=O)[C@@H](C[NH3+])C(C)C
",1.25262,0.8502739271340001,3.4190642316384463
"CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+]([C@@H](C)CO)CC2
",0.8723,0.732428300852,4.591917217206096
"CC(C)Oc1ccc([C@@H](O)CNc2nccn(C)c2=O)cc1
",1.713,0.8560754741359999,2.701344713099811
"COCCN1C[C@]2(CCCN(C(=O)Nc3ccccc3F)C2)CCC1=O
",2.7086,0.8905844888150001,3.3073709743377213
"N/C(=N/O)[C@@H]1CN(c2ccc3ccccc3[nH+]2)CCO1
",0.6055,0.3699108768460001,4.244520457822731
"COc1ccnc(NNC(=O)/C=C(/C)c2ccccc2Cl)n1
",2.6852,0.651795746696,2.5080836549535075
"Cc1ccc(OCCNc2ccc(Cl)cc2C(=O)[O-])cc1C
",2.81124,0.8265586198720001,2.316455009141359
"Cn1c(CC[NH2+]Cc2c[nH]nc2-c2ccc3c(c2)OCO3)nc2ccccc21
",1.9982,0.507084108111,3.3776651906311517
"Cc1sc2nc(SCC(=O)N3CCc4ccccc4C3)n(-c3ccccc3)c(=O)c2c1C
",4.74104,0.310988755231,2.333806892897609
"Cc1cc(C(=O)N2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)c(C)s1
",1.50414,0.843618928753,4.908087472589735
"CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1
",3.1382,0.744744801566,2.2305093464534043
"Cc1cc(Br)cc(Cl)c1OCC(=O)N(C)Cc1ccc(N2CCOCC2)cc1
",4.28492,0.609622542299,2.246601897145624
"Cc1nn(C)cc1S(=O)(=O)Nc1nn(Cc2ccccc2F)cc1Cl
",2.56662,0.732094297224,2.486263276310421
"Cc1occc1CNC(=O)c1ccc(F)nc1
",2.05212,0.830550748599,2.2961108126097862
"Fc1ccc(C2(C[NH2+]C3CCSCC3)CC2)cc1
",2.3163,0.885850089076,3.5807849526191338
"CCc1n[nH]c(S[C@H](C)C(=O)c2ccc(C)c(C)c2)n1
",3.34744,0.66459546899,2.9413318733038043
"CC(C)(O)CNC(=O)CN1CCC([NH3+])CC1
",-1.4202,0.586511131583,3.1148414986041466
"COCCN1C(=O)NC(=N)[C@@]12CCCC[C@@H]2C
",1.58417,0.792044042553,4.364998100375029
"CCc1nn(C)c(N2CCO[C@H](c3ccc(Cl)cc3)C2)c1[N+](=O)[O-]
",3.122,0.617145696347,3.04092393461087
"CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
",0.5645,0.591979694258,3.698674526876221
"O=C(c1ccc(-n2cncn2)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",3.0336,0.649457235369,2.3179019397149343
"CNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1
",-0.4402,0.694549553436,3.3215243832405754
"C[C@@H](C(=O)NC1CC1)S(=O)(=O)c1ccc2ccccc2c1
",2.2806,0.944027616415,2.4544360812719517
"CC(C)NC(=O)NNC(=O)c1ccc(F)cc1Cl
",1.8315,0.724540335579,1.9844596567611443
"Cc1cc(C)n([C@@H](C)C(=O)N(C)[C@H]2CCC[NH+](Cc3ccccc3)C2)n1
",1.7668400000000002,0.894730392032,4.317484524874558
"COc1cc(OC)cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1
",3.8115,0.787547508281,2.146235861692165
"CCN1CCO[C@H](C(=O)N[C@@](C)(CC)c2nc(C)cs2)C1
",1.91362,0.907806561612,3.662178620335787
"CCO[C@H](C[NH2+]C)c1cccc2ccccc12
",2.1106,0.839420985354,3.3258110970299306
"CCNc1cccc(CN2CC[C@@H](c3ccccc3)C2)[nH+]1
",2.922,0.905481144929,3.5661702645525217
"COc1ccc(C)cc1[C@@H](C)NC(=O)CCCn1c(C)csc1=O
",3.1928400000000003,0.823467389509,2.674880630154133
"C[C@@H]1CN(C(=O)C[C@H]2C[NH2+]CCO2)CC(C)(C)O1
",-0.6354,0.746565667595,4.601356547911449
"COC(=O)c1ccc([N+](=O)[O-])c(OCc2cccc(Br)c2)c1
",3.7229,0.44485822458,1.928124870427613
"Cc1cnc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)cn1
",0.7759199999999999,0.8387069874429999,5.272977509619939
"Cc1ccc(C)c(NC(=S)NC[C@@H](c2cccnc2)N2CCOCC2)c1
",3.0583400000000003,0.7800193323899999,2.694313483459944
"CC(C)=CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
",2.9938,0.79507905087,2.566415801966082
"CCC[C@@H]1CN(C(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)CCO1
",1.2614,0.897456652641,4.313609060621965
"CCc1nc(C[NH+]2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cs1
",1.679,0.857844719267,4.4876842427693715
"CC(C)[C@H]([NH2+]Cc1ccc(N(C)C)cc1)C(=O)[O-]
",-0.4095,0.774459846731,3.9923867661420442
"C/C(=C/C(=O)N[C@H](C)C(=O)N1CCOCC1)c1ccccc1Cl
",2.1068,0.860067084541,2.6807678438931934
"Cc1cccc(C)c1NC(=O)CN1c2ccccc2C[C@H]1C
",3.69314,0.910182408079,2.392670596840606
"CN1CCN(C(=[NH2+])[C@@H]2CSCCS2)CC1
",-0.76,0.5089620881970001,4.005529928542596
"CCO/C=N/C1=C(C#N)[C@@H](c2ccccc2)c2c(C)nn(-c3ccccc3)c2O1
",4.505,0.458444186031,3.3156152451878373
"CC[C@@H]([NH2+]CC1CCCCC1)c1ccc(OC)c(OC)c1
",3.2986,0.822125076687,3.397642845197682
"COc1cc(C[NH2+][C@@H](C)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC
",1.7066,0.604089411115,3.5137154897823875
"CCOC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1
",3.979,0.601681356316,1.9154217695512423
"COc1ccc(N2C[C@@H](CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1
",3.09494,0.8883046366159999,2.4151142252934505
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N(C)Cc1ccc2c(c1)OCCO2
",0.388,0.8953991215539999,3.9069430500440085
"CCN(CC)c1ccc(/C=C(\C#N)c2ccccn2)cc1
",3.99198,0.748455882007,2.2756543896629378
"CCCC(=CC(=O)Nc1nccs1)CCC
",3.6082,0.749698874405,2.6443238599637158
"CSc1ccc(OCC(=O)c2cccn2C)cc1
",3.0087,0.605716662409,2.149189181648022
"O=c1[nH]c2ccccc2c(=O)n1Cc1nc(C2CC2)no1
",0.9985,0.784884687512,2.2999266973552466
"CC(C)[C@H](NC(=O)c1cc(-c2cccc(Cl)c2)no1)C(=O)N1CCCC1
",3.3718,0.8521622908650001,2.6569704950510906
"CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
",4.1843,0.647207963612,3.0120210006062664
"C[C@@H]1CCCN(C(=O)C(=O)NCC[NH3+])C1
",-1.3969999999999998,0.586787720421,3.472954388597572
"Cc1nn(C)c(C)c1CC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.26054,0.926787673736,3.298714269800953
"CCOC(=O)c1c[nH+]c2c(OC)ccc(OC)c2c1NC
",1.8895,0.8570922052150001,3.2465186867451656
"COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)[nH]n2)cc1
",2.894,0.5647072914360001,2.278694147135093
"Cc1nn(C)c(C)c1CCCNC(=O)N[C@H](C)Cc1cccs1
",2.96144,0.7576274985539999,2.803628661200884
"CC(C)OCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)CC1
",1.94298,0.767955905914,2.3165992375564533
"COc1ncnc2c1nc([S-])n2CCCN1CCOCC1
",0.463,0.7590103205959999,3.0654761551106047
"N#CCOc1ccc([N+](=O)[O-])cc1C=O
",1.30968,0.424952296235,2.3171338692729595
"CCC[NH2+][C@@H](CN1C(=O)CC(C)CC1=O)C(C)(C)C
",1.1596,0.771109225671,4.178956629828491
"CCN(Cc1cc(Br)ccc1O)Cc1scnc1C
",3.94172,0.864510140281,2.4756811641340963
"Cc1noc(N)c1C(=O)O[C@H](C)C(=O)Nc1ccc(C(C)C)cc1
",2.87262,0.8094444824349999,2.5993055790513875
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",1.6363,0.886459103566,2.915929260710321
"Cc1ccccc1OP(=O)(Oc1ccccc1C)N1CCCCC1
",5.35524,0.661644311265,2.5263097270669435
"Cn1nnc2c(N3CCCCCC3)ncnc21
",1.1387,0.7469570796610001,2.3642908895328643
"CCCC[C@@H](C)Nc1ncc([N+](=O)[O-])cc1Br
",3.7429,0.623182617134,2.877445238044196
"O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1)c1cc(-c2ccccc2)nc2ccccc12
",5.5261,0.339863282704,2.76446888865552
"CSCCCNc1ccc(C#N)c(N)c1
",2.30548,0.592307105019,2.4435012506720484
"CC(C)(C)CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc1
",5.005,0.363197681807,2.6931931995483183
"O=C([O-])c1cc(Br)ccc1OCc1ccccc1F
",2.5307,0.8669098058589999,2.256431236703037
"C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCCc1c[nH]c2ccccc12
",4.2235,0.672492147853,2.53043631914675
"Cc1cccc(NC(=O)C(=O)NCc2ccc(C[NH+](C)C)cc2)c1Cl
",1.54782,0.7148939702179999,2.839123476979317
"CCc1ncc(CN(C)Cc2cc3c(cc2O)OCO3)s1
",2.7718,0.915011893124,2.644474389662937
"C[C@@H]1CCC[C@H](N(C)C(=O)Nc2cccc(OCC(=O)N(C)C)c2)C1
",3.196,0.87643143963,2.960222471808549
"C[C@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc2c(c1)CCC(=O)N2
",3.9293,0.7731628059710001,2.8873172855067932
"C[C@H]1CN(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1
",-0.52322,0.833966515203,3.4041128750422502
"CCC[NH2+]C/C(C)=C/c1ccccc1C1CC1
",2.9407,0.717071045845,3.4731521587636323
"CCn1cc(C[NH+]2CCC[C@H]2c2cccc(Nc3cccc(C)n3)n2)c(C)n1
",2.97344,0.686569868332,4.330450649488179
"COCc1ccccc1NC(=O)c1ccc2ccc(Cl)cc2n1
",4.2869,0.74597447978,1.9465313813654423
"CC(C)n1cc(C#N)c(NC(=O)C(=O)N[C@@H](c2ccc(F)cc2)C2CC2)n1
",2.68078,0.7882975510279999,3.2712924423207888
"O=C(NCC1(NC(=O)C2=CCCC2)CCOCC1)C1=CCCC1
",1.9886,0.818701666627,3.1498166960507583
"O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br
",4.0044,0.341033218578,2.6720919836157577
"Clc1ccc(C[NH2+][C@@H]2CCOC3(CCOCC3)C2)cc1
",2.1316,0.930726887163,4.353733410502644
"COc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12
",3.7665,0.479161521616,2.978974230883761
"Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c(=O)c1CC(C)C
",1.18192,0.869368867269,3.600442785472417
"C[C@@H]1COc2ccccc2N1C(=O)CCn1cc([N+](=O)[O-])cn1
",1.9955,0.638612727201,2.9568471042482205
"O=C(NC1CC1)c1ccc(CN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)C2CC2)cc1
",2.8609,0.747259469425,2.771225067458456
"O=C(/C=C/c1nc2ccccc2o1)NNC(=S)Nc1ccc(F)cc1
",2.9979,0.376442065293,2.3096800823304875
"C[C@@H]1CN(C(=O)NC[C@@H]2CCC[C@@H]2C(=O)[O-])C[C@@H]1C
",0.45,0.8235144489659999,4.100540547161371
"COc1cccc(C[NH+]2CCC([C@H](NC(=O)C3CCCC3)c3ccccn3)CC2)c1
",2.9328,0.7340849338400001,3.7035736071540537
"COC[C@H](C)[NH2+][C@H]1CCN(C(=O)OC)C1
",-0.5746,0.713816238653,4.409864236971104
"N#Cc1cc(Cl)nc(NNC(=O)c2ccc(F)c(F)c2)c1
",2.64178,0.672427595012,2.412488448018376
"CN(CCOc1ccc(Cl)cc1)Cn1ncc2ccc([N+](=O)[O-])cc21
",3.5662,0.463911855677,2.3385452773467392
"COCCN(C)C(=O)C[C@H]1C(=O)NCC[NH+]1Cc1ccc(F)cc1Cl
",-0.1427,0.7220611016959999,4.269918123982463
"N#C[C@H]1CNCCN1C(=O)c1ccsc1
",0.6856800000000001,0.772003643061,3.2911778712975157
"Cc1nnc(N(C)Cc2nccs2)c(C#N)c1C
",2.05802,0.847524372077,2.895827118299607
"Cc1csc(CCNS(=O)(=O)C[C@H](C)CCl)n1
",1.78832,0.786104488077,3.2653572781779747
"O=C(NC1=NCCS1)c1cccc(F)c1Cl
",2.3117,0.8411839211650001,2.479077706117563
"O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccc(Br)cc1
",3.8581,0.461611015435,2.51327250192762
"CC1=NN(C(=O)[C@H](C)n2nc(C)c(Cl)c2C)[C@](O)(C(F)F)C1
",2.27624,0.92327535845,3.8333908434787594
"CCC[NH+](C)C[C@@H]1CCN(C(=O)C[C@@H](C)c2ccc(F)cc2)C1
",2.0925,0.820530646807,4.05117620327409
"CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(=O)[nH]cnc3cc2F)cc1
",2.345,0.6388231007249999,2.3684947292135323
"CC(=O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)o2)cc1
",4.8686,0.584433026926,2.575019091341682
"C[C@@H]1CC(C(=O)OCc2ccnc(Cl)c2)C[C@@H](C)O1
",2.9818,0.625675924643,3.2143428143555166
"O=[N+]([O-])c1ccc(OS(=O)(=O)c2cc(Br)ccc2F)cc1
",3.2641,0.456851911316,2.1031723653714405
"CC(C)c1cccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
",3.6076,0.802010301517,2.985444983891949
"O=S1(=O)CC[C@@H](Cc2nnc(SCc3nc(-c4cccs4)no3)o2)C1
",2.4506,0.577507106531,3.276574960415285
"COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)cc(C)c3[nH]c1=O)N(C(C)=O)CC2
",3.65614,0.7014885121860001,2.9739702454555115
"Cc1nc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)sc1C
",1.14204,0.871668852682,3.6957716012896413
"Cc1ccc2c(CC(=O)N3CCCC[C@@H]3C)cc(=O)oc2c1
",3.0449200000000003,0.79178622137,2.6178068251284494
"C[NH+](C)CCCN(C(=O)c1ccccc1Cl)c1nc2ccccc2s1
",3.1311,0.7098260272220001,2.876435201507085
"COC[C@H](C)Oc1cncc(C(=O)OC)n1
",0.6769,0.699544953295,2.940270077736221
"[NH3+][C@@H]1CCCc2nc([C@@H]3CSCCS3)ncc21
",1.617,0.8479667470540001,4.733635396067782
"O=C(NCCCCOc1ccccc1)c1ccc2c(c1)OCCCO2
",3.4369,0.7676621965710001,1.8872585126839176
"O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1n[nH]c2ccccc12
",4.2388,0.480139119868,2.5024800803526723
"c1cnc(-c2noc(CCc3nc(-c4ccsc4)no3)n2)cn1
",2.4233,0.5505169380830001,2.655673552238049
"FC(F)(F)c1ccccc1C1=CCN(Cc2cnc3cnccn23)CC1
",4.0374,0.6829880327069999,2.7788756433098154
"Cc1cc(NC(=O)CSc2ccc(Cl)cc2)n(-c2nc3ccccc3s2)n1
",5.17462,0.439738497371,2.224699926335063
"NC(=O)NC(=O)CC[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",-0.2374,0.7376284190979999,4.2753055662220385
"OC1CCC([NH2+]C(C2CC2)C2CC2)CC1
",1.0419,0.724386958805,3.9613660858368838
"CCc1ccc([C@@H](CNc2nc3ccccc3o2)[NH+](C)C)cc1
",2.6879,0.7323518036579999,3.4931862005365493
"CCc1cc(Cn2ccc([C@H]([NH3+])CC)c2)n(C)n1
",1.5253,0.8635855716259999,3.984300958449735
"CCc1ncc(CN(C)C(=O)C2(O)Cc3ccccc3C2)s1
",2.1938,0.943394132094,2.8486342753009017
"C[C@@H]1CC[NH+](Cc2ccccc2OCC(=O)N2CCCC2)[C@@H]1C
",1.501,0.901538573551,4.056430530197166
"COCc1cccc(NC(=O)NC(C)(C)c2cccc(F)c2)c1
",4.0289,0.843336929424,2.0929765518199868
"C[C@@H](NC(=O)C[NH+]1CCCC[C@@H]1CNS(C)(=O)=O)c1ccc(F)cc1F
",0.1286,0.635509947155,4.3956980365028135
"CC(C)(C[NH+]1CCC2(CC1)Nc1ccccc1NC2=O)N1CCOCC1
",0.5789,0.753078106341,4.161503637306096
"C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)C(C)(C)C)C2=O
",2.1023,0.790867545512,3.6503362494785137
"Cc1onc(-c2ccncn2)c1C(=O)NCCNC(=O)CC(C)(C)C
",1.72222,0.777482919341,2.5719248147719598
"CCN(Cc1ccccc1)C(=O)Cn1nc2c(SC3CCCCC3)nccn2c1=O
",3.3645,0.5693473669219999,2.6626432635074213
"C[C@H]1CN(C(=O)c2cc(F)ccc2F)CC[NH2+]1
",0.3725,0.774372834815,3.6698092599612235
"Cc1cc(C[C@@H](C(=O)[O-])c2cccc(Cl)c2)n(C)n1
",1.45812,0.85853716154,3.1790662156273086
"COc1ccc(C(=O)Nc2nccs2)c([N+](=O)[O-])c1
",2.3122,0.685197373022,2.0338921946130513
"C#CCn1/c(=N\C(=O)c2ccc(Br)o2)sc2cc(OC)c(OC)cc21
",3.4498,0.592930691665,2.758904422989829
"C[C@H](CO)[C@H](C)NC(=O)c1ccnc(OC2CCCCC2)c1
",2.5398,0.845503002704,3.133371893498349
"Cc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(C)c4)c3N)n2)cc1
",4.5652599999999985,0.554825224586,2.3387045414387124
"C[C@H](CC(N)=O)[NH2+][C@H](C)[C@@H]1CN(C)CCO1
",-1.4672,0.641242716673,4.7089581950045805
"CCn1c(S[C@@H](C)C(=O)Nc2ccnn2C(C)C)nc2ccccc21
",3.9529,0.655281337444,2.7641600213817163
"COc1ncnc2c1nc([S-])n2[C@H](C)Cn1cccn1
",1.1984,0.680333814333,3.8757484209666657
"O[C@@H](c1ccncc1)[C@@H]1CCCc2cccnc21
",2.6301,0.874491703961,3.2112172794063683
"O=C(C[C@H](O)c1cccc(F)c1)Nc1cc(F)ccc1Cl
",3.6804,0.87998469911,2.367661280210944
"CCOc1ccc(NC(=O)CC2=C(C)N=N[C@H]2C)cc1S(=O)(=O)N1CCCC1
",3.3267,0.7368714874510001,3.1968106155820215
"CC(=O)Nc1ccc(C(=O)/N=C(/NCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1
",3.70186,0.409887622498,2.4674984753259293
"Cc1cc2c3c(c1)[C@@]1(N=C(N)NC(Nc4ccccc4)=N1)C(=O)N3C(C)(C)C[C@H]2C
",3.16622,0.673138762914,4.2769384014012575
"CN1CCN(C(=O)[C@H]2CCCN2C(=O)CC2CCC2)CC1
",0.9416,0.789205854359,2.5893597291611736
"Cc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N2
",2.94382,0.8961708675419999,2.1781455513860006
"COc1c(C)cccc1C(=O)N[C@@H](C)c1cc(=O)n2nc(C3CCOCC3)cc2[nH]1
",2.7246200000000003,0.6707507447309999,3.448986153431305
"CC[C@](C)(CO)NC(=O)Nc1cccc(C(=O)N2CCCC2)c1C
",2.51352,0.773176775926,2.6575309798044824
"N#Cc1cc(N)ccc1N1CCN(C(=O)c2cccc(Cl)c2)CC1
",2.75628,0.8483686632870001,2.0549805415465787
"Cc1oc(-c2cc(F)ccc2F)nc1C[NH+](C)Cc1ccccc1
",3.14312,0.7688324130259999,3.4736867798867523
"O=C(NCc1ccc(F)cc1F)c1ccc2nc3ccccc3c(=O)n2c1
",3.0559,0.561213342828,2.1400991886112486
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(Cl)cc(Cl)c1
",4.1947,0.8093874916830001,3.511268212770746
"CC(C)(C)C[C@H](C[NH3+])c1ccncc1
",1.8433,0.786758792965,3.6103168549920643
"C[NH2+][C@@H](C)C[C@@H](C)Cc1nc(C)cs1
",1.60192,0.797781666387,4.450689772388999
"Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
",3.23022,0.785685390051,2.7872567250650717
"CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)N1CC(N)=O)c1ccccc1-c1oc(N)nc12
",1.0764,0.746191567408,3.9637290964660776
"COc1ccc(NC(=O)C(=O)N[C@H](C#N)C(C)(C)C)cc1
",1.68818,0.834948067739,2.7293639990438354
"CCC1(CC)[C@@H](/[NH+]=C/c2cccc(OC)c2O)[C@@H](C)[C@@H]1OC
",1.74,0.7932492900779999,4.519781806717782
"CC(C)[NH+]1CCC(C(=O)N2CCC[C@H]2c2ccc(C(N)=O)s2)CC1
",1.2138,0.8675196642030001,4.0473574592951405
"C[C@H]1CC[NH+](CC(=O)NCc2cccnc2)[C@H](C)C1
",0.4011,0.8428669743549999,4.349616623824772
"CC(C)=CC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1[nH]c3c(F)cccc3c1C)C2
",2.70092,0.798077557563,5.307312747863478
"CCC[C@H](C)C(=O)N[C@H](CCC)c1nnc2ccccn12
",3.1229,0.840071161038,3.1319666615172816
"Nc1cnc(NC[C@H](O)CO)c(Br)c1
",0.1914,0.637136054881,3.0694970169353835
"CCN(CCc1ccncc1)[C@@H](C)c1cccc(O)c1
",3.4128,0.85585198862,2.6119808096306336
"CC(C)CCSc1nnc(C2CC[NH2+]CC2)o1
",1.6486,0.820746280094,3.84016830868514
"CC1(C)CCC[C@H]1Nc1ccc(S(N)(=O)=O)cc1Br
",3.0871,0.871746288678,3.016043417158808
"O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1
",5.1016,0.530601011475,2.65812387751936
"Cc1cc(C)cc(NC(=O)C(=O)NC[C@H]2CCCO2)c1
",1.53714,0.830543086562,2.4803713388382675
"C[NH2+]CC(=O)N(C)c1ccccn1
",-0.7624,0.694436618285,3.4521666730857485
"C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccccn1
",3.40904,0.507381376296,2.206366436599053
"O=C(C[C@@H]1OC(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
",3.0793,0.369867282076,2.64249764398701
"Cc1nn(-c2ccccc2)c(C)c1C[NH2+]C1CCN(S(C)(=O)=O)CC1
",0.97654,0.872970267164,3.1445633240887307
"O=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)NCCC[NH+]1CCc2ccccc2C1
",0.8178,0.574457686245,3.876977742938864
"CC(C)c1nc(OCC(=O)[O-])cc(-c2ccccn2)n1
",0.7907,0.812330666454,2.856309751435393
"CC(C)CO[C@@H](C)c1noc(CN2CCC[NH+](C3CCOCC3)CC2)n1
",1.0728,0.788254832482,4.541079226767809
"C[C@H]1CCCCN1C(=O)N[C@H](C)c1nncn1C
",1.4601,0.873835289801,3.1282393171422185
"C[C@H]1CCCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1F
",4.9515,0.581863815747,3.6701340718931497
"O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1n[nH]c2c1CCc1ncccc1-2
",2.5338,0.6688887899970001,2.9775207221126263
"COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1F
",3.7154,0.723471510846,2.5105833428489803
"C=C1[C@@H](C(=O)Nc2c(C)cc(C)cc2C)[C@@H]1C(=O)Nc1c(C)cc(C)cc1C
",4.9165199999999984,0.712599726292,3.1349572206177445
"CCOc1ccc(S(=O)(=O)Oc2ccc(F)cc2Cl)cc1OCC
",4.0442,0.65934518639,2.0551376990949137
"CCC1([C@@H]([NH2+]C)c2cnn(-c3ccccc3)c2)CCCC1
",3.077,0.8885033388670001,3.6528125173288295
"COc1ccc(C(=O)NNC(=O)c2cccn2C)cn1
",0.5035,0.814326349374,2.2047666195672626
"O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NC[C@@H]1COc2ccccc2O1
",0.6759999999999999,0.5987782167629999,2.887336384812791
"O=C(CCC(F)(F)F)Nc1cccc(C(=O)Nc2ccncc2)c1
",3.6149,0.85301719885,1.9796449739096504
"C#CC[C@@H](C)OC(=O)c1cc(C)oc1C
",2.46504,0.5626532007980001,3.141944266646352
"CC(C)CCNc1c(Br)cc(Cl)cc1C(=O)NN
",3.164,0.433844581599,2.4254625413765307
"CC(=O)N1C(=O)N(C(C)=O)[C@@H]2NC(=O)N(C(C)=O)[C@H](C)[C@@H]2[C@@H]1C
",0.108,0.698398411937,4.4440784230453465
"CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1
",4.5299,0.6335810570929999,3.970908492063823
"O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1cccc2nsnc12
",3.7225,0.646314290326,2.2645775633705743
"CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1
",1.7529,0.600548294616,2.9720279946809067
"CSCC[C@H]([NH3+])C(=O)NCc1c(C)nn(C)c1C
",0.01674,0.787362683394,3.5817011892189665
"C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC[C@H]1C
",3.0612,0.864312469467,2.8432342149926217
"CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2
",5.1106,0.549231010441,3.831299604416368
"CCC[NH2+]C[C@H]1CCCN1C[C@@H]1CN(C)CCO1
",-0.2452,0.688105847019,4.360901364479496
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)c1cnc([C@@H]2CCCO2)s1
",-0.0568,0.8129301840250001,4.464467104683576
"Cc1ccc2cc(C[NH+](C)Cc3ccccn3)c(=O)[nH]c2c1
",1.44642,0.772687546045,3.5569297248094123
"CCC[C@H](C)NC(=O)[C@H](C)[NH+]1CCCN(C(=O)c2cccc(Cl)c2)CC1
",1.7641,0.7956031530329999,4.076077938994686
"Cc1ccc2nc(NC[C@@H]3CCCO3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1
",2.42482,0.605906056935,3.231122494842003
"Cc1ccc(-c2noc(CCCN3CCN(C(=O)[C@H]4C[C@@H]4c4ccccc4F)CC3)n2)cc1
",4.06462,0.525392972189,3.0572632634714987
"CCc1nncn1CC[NH2+][C@H](C)c1nc2ccccc2n1C
",1.0518,0.749835642825,3.836338516018204
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(SC)o2)cc1
",2.862,0.794583092471,3.095364640518648
"CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1
",4.176,0.763472984167,2.1690048565465503
"CSc1ccccc1C(=O)Nc1nc(-c2ccc(C)cc2C)cs1
",5.40114,0.617541701118,2.0581570121348154
"COc1cccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c1OC
",1.4466,0.80519453015,3.8098023840190782
"C[NH2+][C@@H](C)c1cccn1CCCc1ccccc1
",2.3751,0.804858913065,3.3085179051952966
"O=C(/C=C/c1cccnc1)NCCNc1ccc(C(F)(F)F)cn1
",2.7369,0.625519656553,2.3589545234470317
"C[C@@H](Oc1ccccc1N)C(=O)c1ccccc1
",2.919,0.6553652865940001,2.1366931575447587
"Cc1cccc([C@H](C)CNC(=O)N(C)C2CCC(CO)CC2)c1
",3.29102,0.8600739576299999,2.773485151585501
"CC(C)C[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN2C1=O
",1.7921,0.902421394881,3.132734212628683
"CC(C)n1cnnc1SCC(=O)O[C@@H](C#N)C1CC1
",1.79648,0.587676470571,3.4584975765740533
"Cc1nn(C)c2cnn([C@@H](C)C(=O)NCC(=O)N3CCCC3)c12
",0.37782,0.902321953322,3.091485872739346
"O=C(Oc1ccc2nccnc2c1)c1cc(C(F)(F)F)ccc1F
",4.0069,0.38879644642,2.2013074308556906
"CCCCOc1ccc(C(=O)Nc2ccc(C)c(N3CCOC3=O)c2)cc1
",4.38282,0.705249354731,2.0489123754244343
"CC(C)(C)[NH2+]C[C@H](O)COC1CCC(C(C)(C)C)CC1
",2.3307,0.8156471588549999,3.891357908400781
"COC(=O)c1ccc(NCCC(=O)NC2CC2)c(F)c1F
",1.832,0.7916674820180001,2.177934308691277
"Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC(F)F)cc2)o1
",4.37722,0.577096807276,2.1293944933065525
"CC(C)CCO[C@@H]1CCN(C(=O)Nc2ccc(N(C)C)[nH+]c2)C1
",2.2356,0.876113826267,3.8029228919701166
"COC(=O)c1ccc(NC(=O)N2C[C@@H](C)CC[C@@H]2C)cc1F
",3.2646,0.8390536664980001,2.8459589406447487
"CC(C)c1nc([C@@H](C)NC(=O)[C@H]2COCCO2)cs1
",1.8591,0.922478616304,3.4377439754585644
"O=C(NCc1ccsc1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
",2.4278,0.566144708616,2.3066519623229467
"Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCC[C@@H](C)C4)cnc32)c1
",2.4575400000000003,0.700349425118,2.8609201579384003
"CCCc1nc(C)c(CN2Cc3ncccc3C2=O)s1
",2.95502,0.8600762149310001,2.689096362193056
"C[C@@H]1CN(Cc2ccc([N+](=O)[O-])o2)C[C@@H](C(N)=O)O1
",0.2624,0.634355716914,3.511761213373044
"CCO[C@H](C)C(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.7371,0.886326703935,3.086909567830632
"Cc1ccc(S(=O)(=O)Nc2ccccc2OC[C@@H]2CCCCO2)cc1
",3.74372,0.8264984126809999,2.385729307096001
"CC[NH2+][C@H](C)[C@H](C)c1cc(Cl)ccc1OC
",2.4239,0.843349771321,3.853772538233875
"O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
",4.5143,0.5921575139899999,2.279344743056804
"O=C1NC(=S)N(c2cccc3ccccc23)C(=O)/C1=C/c1c[nH]c2ccccc12
",4.1524,0.291658559,2.3648868995432033
"C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1
",4.6369,0.655940264885,2.595700168186914
"Cc1c(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)cccc1[N+](=O)[O-]
",2.33962,0.653148135618,2.6978629138133723
"[NH2+]=C1NC[C@H](c2ccccc2F)N1c1cccc(Br)c1
",1.8542,0.885354331146,3.318486882505129
"C[C@@H]([NH3+])Cc1ccc(C(=O)Cl)cc1
",1.2385,0.7389283258849999,3.1848228209281846
"COC(=O)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1
",2.3339,0.8146254407950001,1.9383369757710367
"Cc1cnc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])s1
",2.75382,0.6337198042909999,3.3781989435245183
"C1=C(CN2CC[C@@H](C[NH+]3CCCC3)C2)COc2ccccc21
",1.463,0.915507196681,4.149820134399821
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc2c(c1)CCC2
",4.6816,0.386983920276,2.39568923106879
"Cc1nn(C)cc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
",1.18482,0.74168756844,2.2144201386507927
"CN(Cc1[nH+]ccn1C)C(=O)C1(c2cccc(Cl)c2)CCC1
",2.5729,0.8517435690590001,3.509366988964814
"C[C@@H](C1CC1)N(C(=O)C[NH+](C)[C@@H]1CCC[C@@H]1S(C)(=O)=O)C1CC1
",0.2563,0.7385112897030001,4.85046419259672
"COc1ccc2cc(CN3CCc4sccc4C3)c(Cl)nc2c1
",4.5166,0.6246629321630001,2.3457953412861183
"CCC[C@H](COC)NC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.1043,0.649155881311,4.468200071732504
"Cc1cc(NC(=O)C(=O)NC[C@](C)(O)c2ccsc2)c2ncccc2c1
",2.56712,0.6152137610289999,3.1155873549035675
"C[C@@](O)(CNC(=O)/C=C/c1cccs1)CN1CCOCC1
",0.9607,0.779645016507,3.0612759221207586
"CC(=O)Nc1cccc(OC(=O)c2cc(C3CC3)nc3onc(C)c23)c1
",3.5862199999999995,0.5560018958590001,2.3826461385679814
"Cc1ccccc1[C@@H]([NH2+]Cc1ncccc1F)C1CC1
",2.74382,0.885312791348,3.5757654250152493
"CCS(=O)(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",-0.9109,0.718897678919,4.766835090822177
"O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2sc3ccccc3c2Cl)CC1
",4.2414,0.616568017303,2.255670208827766
"C[NH+](CC(=O)N[C@@H](c1cccs1)C(C)(C)C)Cc1cccc(C#N)c1
",2.53808,0.8341534426999999,4.074906083848684
"CC(=O)NCC(=O)NCc1c(C)noc1C
",0.04374,0.778709306117,2.161186042432412
"C[C@H]1CCCC[C@@H]1CNC(=O)N[C@@H](c1nccs1)C1CC1
",3.7197,0.846185404221,3.5129720699631948
"CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)cc2Cl)[C@@H]1c1cccs1
",6.1160000000000005,0.5001426002570001,3.1557973241956687
"Cc1ccc(N2C[C@H](C(=O)Nc3cccnc3)CC2=O)cc1Cl
",3.0350200000000003,0.930612239749,2.464773968153548
"CCN(C(=O)C[NH+]1CCCC[C@@H]1CC(=O)OC)c1ccccc1C
",1.3484200000000002,0.8084575692560001,4.148151556219538
"CCOC(=O)C1=C(C)[C@@H](C(=O)N(C)CCC#N)C(C)=N1
",1.28628,0.7168955155419999,3.5325047879363414
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccnn1Cc1ccccc1F
",1.28488,0.816490977487,2.8892258863904328
"CN(c1ccccc1C(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O
",4.4859,0.6197800858479999,2.1090517510891478
"Cn1cc(NC(=O)c2ccccc2OCc2ccccc2Cl)cn1
",3.9048,0.7399721556669999,1.91480939261878
"COc1ccc(CNC(=O)CN2CCN(c3ccccc3OC)C2=O)cc1
",2.2622,0.814466148113,2.0033171706292308
"CCN[C@H](c1cccc(C)c1)C(C)(C)[NH+]1CCCC1
",2.10292,0.833029156112,4.0944504179271854
"Cc1cc(C)cc(NC(=O)CCc2ccc(C)o2)c1
",3.77616,0.878432292947,1.9434167229149395
"O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
",1.0217,0.809597376419,2.4683266424605
"CSc1cccc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)c1
",5.7364,0.381947220861,2.505902544662664
"CNC(=O)COC(=O)c1ccc(CNC(C)=O)cc1
",0.2255,0.76362495861,1.7410163991458187
"COc1coc(C(=O)Nc2ccccc2SC)cc1=O
",2.6226,0.8742278303859999,2.2514331030837447
"CCC[C@H]1NC(=O)CCN([C@@H](C)c2c(C)noc2C)C1=O
",1.86964,0.925104887954,3.5743240621897585
"COc1cc([C@@H]2NC(=O)[C@H]3CCCCN32)ccc1OCC(F)(F)F
",2.6192,0.909512742098,3.237864070570861
"CCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1
",2.8041,0.623501938081,2.4596789817288207
"O=C(Cc1ccc2ccccc2n1)CC1CCCCC1
",4.3168,0.791290911485,2.0777885463692733
"O=C(C(=O)N1CCN(c2ncccc2F)CC1)N1CCCC1
",0.4917,0.723166827059,2.2197079725713724
"COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)s2)c1
",3.9097,0.876265266075,2.4135493438714217
"Cc1ccc(C)c(NC(=O)CCCOc2ccc(Cl)cc2)c1
",4.75454,0.7459187404209999,1.6218940767897363
"CSc1ccc(/C=C2/C=C(c3ccc(F)cc3)OC2=O)cc1
",4.5289,0.452342150592,2.36276071982412
"CCc1nc(C[NH+]2CCC(C[NH3+])CC2)cs1
",-0.2577,0.775170244535,4.8618668699971614
"O=C1CCCN1CN1CCc2c(F)ccc(F)c2C1
",1.9028,0.820973022216,2.5832489435245183
"Cc1cc(C)cc(CS(=O)(=O)[C@@H](C)c2ncc(C(C)(C)C)o2)c1
",4.26494,0.8031068827560001,3.2600259460369503
"C[C@@H]1CCc2onc(C(=O)NC3=NN(c4ccccc4)CC3)c2C1
",2.753,0.916918831813,3.2519273034808065
"O=c1c2cc3c(=O)n([C@@H]4C=CN=N4)ccc3nc2ccn1-c1ccccc1
",3.1787,0.510466486415,3.469812869174129
"CCOc1cccnc1C(=O)OCCc1nc2ccccc2s1
",3.4895,0.633858183836,2.207802918783248
"Cn1cc(CCC[NH+](C)C2Cc3ccccc3C2)cn1
",1.0348,0.873235367685,3.863904012199392
"C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(F)(F)F)cc1
",3.0882,0.879449622169,2.621933283769525
"Cc1cccc2[nH]cc(CC(=O)N3CCC(OCc4ccccc4F)CC3)c12
",4.36572,0.6844232511149999,2.3433870318421497
"O=C1/C(=C\c2ccc3c(c2)OCO3)NC(=S)N1C1CCCCC1
",2.8056,0.663151118393,2.5116949968544304
"CC(=O)[C@@H](C)S[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1
",2.5735,0.825425653625,2.9154285432450155
"CC[C@H](O)[C@H]1CCCC[NH+]1Cc1ccc(Br)s1
",2.2189,0.8762162049169999,4.968115031371582
"N#Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
",2.42888,0.6339818846490001,1.9649682459274551
"CSC[C@H]1CC[NH+](CC2=CCCOC2)C1
",0.6009,0.721535052457,5.456442967996177
"CO/N=C/c1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1
",3.88102,0.665735264488,1.920039709089277
"Cc1cc(Br)c(O)c(C(=O)N2CCS[C@H](C)[C@H]2C)c1
",3.42912,0.83107757215,3.4762991876159965
"C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)OC(=O)[C@@H]1COc2ccccc2O1
",-0.7196,0.755349568189,4.158804031748667
"CCOC(=O)C[NH+](C)C1CC1
",-0.7734,0.56928923685,4.5440508873226895
"CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1
",1.9424,0.8859382119410001,2.7240988358067284
"CCc1cc(C[C@H](C[NH2+]C)c2ccc(Cl)cc2)n(CC)n1
",2.6383,0.8354028645530001,3.6231581646240176
"C[NH+](C[C@H]1[C@@H](O)C(C)(C)OC1(C)C)CC(C)(C)O
",-0.1635,0.679214208961,5.307147721676786
"COc1ccc(CNC(=O)N[C@@H](C)C(C)(C)C)c(OC(F)F)c1
",3.5304,0.819183769866,2.7618980771844917
"C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)CCNC(=O)OC(C)(C)C
",4.4276,0.792946222073,2.6560633474368505
"CC[C@H](Cc1ccccc1)N(C)Cc1cnc2ncccn12
",3.1824,0.6897302292290001,2.9901338800291914
"CCn1cc(CN2CCC([NH+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1
",0.0211,0.792191257111,4.188621026807336
"C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1sccc1C)C(C(=O)OCC)=C(C)N2
",3.81242,0.320075298341,3.5507724173727637
"Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(Br)cc1
",3.54712,0.738264230872,2.4184264281061156
"CCOC(=O)CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O
",1.7086400000000002,0.471739644762,2.5707020216167815
"Cc1cc(C)n(-c2ccc(NC[C@@H](O)c3cccc(OC(C)C)c3)nn2)n1
",3.21184,0.656795181132,2.9037954295185138
"O=C(Nc1ccc(OCc2cccnc2)cc1)N[C@@H]1C=C[C@H](CO)C1
",2.7191,0.703365282772,3.1398652811730985
"Cc1ccn(C)c(=O)c1NC(=O)NNc1nc(-c2ccncc2)no1
",1.28732,0.617097895773,2.8042479859057856
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(-c4cccc(F)c4)o3)C2)cc1
",2.9237,0.596180169042,2.7103014997058277
"CS(=O)(=O)N1CCC[C@@H](C=C2C[NH2+]C2)C1
",-0.8386,0.659870940175,4.416816302293633
"C[C@H]1CCN(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)[C@@H](C)C1
",1.5537,0.8521553304449999,3.789318361833202
"O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)N[C@H]1CC=CCC1
",3.5147,0.801919439158,2.8782490911799705
"C[C@H]1CCC[C@H](C(=O)NCCC(=O)NC2CC2)[NH2+]1
",-0.7243,0.632240490376,4.012402086372987
"Cc1cnc(CNC(=O)N2CCCC[C@@H]2CCc2ccccc2)s1
",4.14842,0.852152338509,2.7548147760082777
"COc1cc(F)cc(CNC(=O)c2cccc(CN3CCCC3=O)c2)c1
",2.8867,0.858911462399,2.031527618361789
"O=C(N[C@@H]1CCSc2c(F)cccc21)c1cnc([C@H]2CCCO2)s1
",4.1006,0.8573721161839999,3.567793442393068
"C[C@@H](CNCc1c(F)cccc1Cl)[NH+]1CCCC1
",1.6359,0.839452490891,4.116027999173717
"O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)OCO2
",3.4601,0.902415455134,1.7881587103711958
"CC(C)(C)n1cc(C[NH2+]Cc2ccccc2N2CCCC2)cn1
",2.5019,0.919704379972,3.22389361912768
"N#Cc1cc(Cl)nc(NNC(=O)C[C@H]2OCCc3ccccc32)c1
",2.75388,0.655098742133,3.1807987511635565
"CCC[C@@H](C)C(=O)NCc1cnn(Cc2ccccc2)c1
",2.9838,0.841315955358,2.444228999043837
"COc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(F)c(F)c2)cc1F
",2.9284,0.824368238532,2.4427683342453217
"CCc1ccc(C(C)(C)CNC(=O)Nc2cccc(N(C)C(C)=O)c2)cc1
",4.331,0.7648434114820001,2.241037188449248
"CC(C)c1csc([C@H](C#N)C(=O)c2cnc(-c3cnn(C)c3)s2)n1
",3.61358,0.634645260031,3.525824508663682
"CC(C)CC(CO)(CO)C[C@H]1Cc2ccccc2O1
",2.3973,0.829499630581,3.174182783674645
"CCc1cnc(CN(C)C(=O)N[C@@H](C)CC)s1
",2.6454,0.875750417233,3.0008385490809846
"O=C(CC1(O)CCCC1)Oc1ccc(NC(=O)C2CC2)cc1
",2.6357,0.645294291265,2.184311446516782
"CSCC(=O)NNC(=O)c1cc(C)cc(C)c1O
",1.13304,0.7273829528069999,2.2326144644534534
"O=C(C[NH+]1CCCC[C@H]1CO)c1ccco1
",-0.108,0.7234763297779999,4.679265530378231
"COc1ccccc1C[C@@H](C)N(C)C(=O)[C@@H]1COc2ccccc21
",3.2608,0.832937838164,3.022719699665206
"COc1cccc(C(=O)N/N=C/c2cccc(OC)c2OC(C)C)c1
",3.2549,0.609266189044,2.0349048625502686
"Cc1ccccc1C(=O)NCC(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1
",1.24412,0.694642256582,3.705241458792884
"Cc1nn(C)c(C[NH2+][C@@H]2CCCC2(C)C)c1Cl
",2.02402,0.8867050008149999,4.2543248367064015
"CC(C)(NS(C)(=O)=O)C(=O)O[C@@H](c1ccccc1)c1cccnc1
",2.042,0.811407582255,2.8858351756086784
"CCCN1CCO[C@H](c2noc([C@@H](C)C(C)=O)n2)C1
",1.5454,0.8133219270379999,3.5328278651537737
"Cc1cc(=O)oc2cc(OC(=O)CCOC(C)C)ccc12
",2.82192,0.477820303764,2.2687558220236816
"CC(C)(C)NS(=O)(=O)c1ccc(C[NH2+]C2CC2)cc1F
",1.1283,0.86717923301,3.3591512090343976
"CCn1cc(C#N)c(=O)n(Cc2nnc(C(=O)NCc3ccccc3)s2)c1=O
",0.73138,0.666506373691,2.586814165889539
"C[C@H]1C[C@@H]2CCCC[C@@H]2[NH+]1CCCCC#N
",1.91618,0.726091108447,5.135416307439007
"Cn1c(/C(C#N)=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)nc2ccccc21
",3.91838,0.392958454835,2.623498674840599
"CCc1onc(C)c1NC(=O)NCc1ccc(OCc2ccccn2)cc1
",3.84112,0.642204098457,2.3508774411279627
"C[C@@H]1C[C@@H](C)CN(C(=O)CC(C)(C)C)C1
",2.9271,0.647039976739,2.9362252703092486
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](CC2CCCCC2)C(C)C)C1
",2.7692,0.756495691576,3.471288807028433
"CC(=O)Nc1cccc(NC(=O)N[C@H](c2nccs2)C2CC2)c1C
",3.68272,0.752354305559,2.82915837777964
"Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)o1
",3.12552,0.899409619415,2.769279391536129
"N#Cc1cc(NCc2nnc(C3CC3)o2)ccc1Cl
",3.08418,0.9158231018200002,2.4891694563450297
"O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccnc1
",4.9346,0.533106789525,2.0949550279251987
"CCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
",1.0964,0.372465879404,1.8125622340144678
"Cc1noc2nc(C)n(CC(=O)N3CC[NH+](C4CCCCC4)CC3)c(=O)c12
",0.06114,0.843897476505,3.722826061738121
"O=C(CCC(=O)c1ccc(F)c(F)c1)N[C@@H]1CCc2ccc(F)cc21
",3.8705,0.8079851254100001,2.6017683730300667
"Cc1oc(-c2ccno2)cc1S(=O)(=O)NC[C@H]1CCCO1
",1.70032,0.90985935209,3.243948229813068
"CCO[C@@H]1C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C12CCC2
",3.064,0.63643879397,3.6168773215819554
"Cc1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1
",4.1700599999999985,0.625984929098,2.6684910279251994
"C[C@@]12C(=O)N(/N=C\c3ccc(Oc4ccccc4)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12
",4.4364,0.434357035155,3.157832518324072
"CC(C)(C)[NH+](CC(=O)[O-])[C@@H]1C[NH+]2CCC1CC2
",-2.9032,0.5817374564100001,7.086362230361897
"CC[C@H](C)[C@@H](C(=O)Nc1ccn(C)n1)N1C(=O)c2ccccc2C1=O
",2.0695,0.848332412743,3.0786030738152377
"Cc1cccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)[nH+]1
",3.01922,0.6918713604790001,3.2341965224306937
"COc1ccc(CNc2ccc3nncn3n2)cc1
",1.745,0.7748121503100001,2.198187679788253
"Nc1nc(SCC(=O)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)n[nH]1
",-4.1041,0.326553256347,4.13849231361006
"C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCCSc3ccccc32)C1=O
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"C[C@@](O)(CNC(=O)c1ccccc1Nc1ccccc1)CN1CCOCC1
",2.2432,0.69972650671,2.6129947132307514
"C[C@H]1CN(CCn2nc3ccccn3c2=O)CC[C@@H]1[NH3+]
",-0.5517,0.850643479173,3.8290990711571253
"Cc1cc([C@@H](C)NC(=O)N[C@H](C)CO)c(C)s1
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"O=C([O-])c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
",2.5509,0.683710185407,3.881691130219439
"CCCCNC(=O)[C@H]1CCCN(C(=O)[C@@H](C)N2CCN(c3ccc(F)cc3)CC2)C1
",2.4911,0.69088127099,2.851017308503877
"COc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(N)=O)CC1
",2.0857,0.8662424649580001,2.1067697632397198
"O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(-c2ccc(Cl)cc2)n[nH]1
",4.9673,0.456173765694,2.3794927145914078
"Cc1ccc2oc(C(=O)NCCC3=CCCCC3)cc2n1
",3.75652,0.844299557561,2.4029218045431406
"O=S(=O)(c1cccs1)N1CCC(n2cncn2)CC1
",1.3654,0.867174677305,2.4716427896783633
"CCn1nc(C)c([C@H](C)[NH2+]C[C@H]2CCCN(c3ncccn3)C2)c1C
",1.85084,0.8750938326629999,3.990218043903325
"COCCOC(=O)c1cc(Cl)c(OC)c(Cl)c1
",2.8052,0.609882556051,1.939516414616476
"NC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CCCN(C(=O)COc2ccccc2)C1
",3.4642,0.6098037263620001,2.7867630763425897
"Cc1cc(OCCCN2CC[NH+](C)CC2)ccc1C(C)C
",1.71762,0.810128857084,3.2155257586329515
"N#CCc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)cc1
",4.17848,0.483813495631,2.3818730663176058
"CCOc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1C[NH+](C)C
",1.5184,0.844617981373,3.536281570917703
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2cccc(-n3ccnn3)c2)cc1
",2.1278,0.711974102157,2.9961923910089734
"COc1ccccc1OCC(=O)NC1CC[NH+](Cc2ccccc2)CC1
",1.4377,0.7982682117859999,2.9363993275203413
"CC(C)c1nc(C[NH+](C[C@@H]2CCCCO2)C(C)C)cs1
",2.6289,0.8707357532969999,4.319645225003279
"NC(=O)c1ccccc1NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
",3.5764,0.457101440378,2.0683840838962624
"COCCc1noc(-c2sc(Cc3ccccc3)nc2C)n1
",3.28122,0.68654975787,2.400438741802141
"Cn1cnc2cc(-c3noc(-c4ccc(Br)o4)n3)ccc21
",3.6458,0.540070065465,2.544844881466217
"O=C1[C@@H]2COC[C@H]1[C@@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl
",4.2107,0.835326977571,4.354894948635678
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",0.6016199999999999,0.753314299572,4.030339855979482
"CCC(CC)N(CC(C)C)C(=O)N[C@H](C)C(=O)[O-]
",0.981,0.7492304070810001,3.48784759390124
"Cc1ccc(NC(=O)CCn2cnc3oc(C)c(C)c3c2=O)cc1C
",3.25198,0.7785553839210001,2.317376319788684
"[NH3+][C@@H]1C=C[C@@H](c2nc(-c3cc(F)cc(Br)c3)no2)C1
",2.2922,0.863246590413,4.160324526982511
"C[C@@H]1CCC[NH+](CCNC(=O)N(Cc2ccccc2F)C2CC2)C1
",1.8145,0.823632322263,4.124323772063397
"C[NH+](C)C1([C@H](O)Cc2ccc(Cl)c(Cl)c2)CCCCC1
",2.7442,0.8722493112799999,3.798043761415691
"N#Cc1cccc(NC(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)c1
",2.80418,0.676438120293,2.2203685438689504
"Cc1cc2n(n1)CCC(=O)N2[C@H](C)C(=O)Nc1cc(Cl)ccc1C
",2.91724,0.920739354123,2.9637051056786077
"CCN(C(=O)C[NH2+][C@](C)(CC)C(=O)[O-])C1CC1
",-1.5207,0.623710342186,4.415950771641033
"Cc1cc(NC(=O)N[C@@H]2CCCNC2=O)n(C)n1
",0.12862,0.716067726397,2.9039409584497364
"C[NH2+][C@@H]([C@@H]1CCOC1)[C@@H]1CSCCS1
",0.4333,0.783185184314,5.250869091508341
"CN(Cc1cccs1)C(=O)c1cc(C2CC2)nn1-c1ccccc1
",4.0834,0.677208165876,2.289121098304399
"Cc1cc(NC(=O)C[NH+](CC2CC[NH2+]CC2)C(C)C)on1
",-0.8117800000000001,0.672291295035,5.148415270230276
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCN(C(=O)N(C)C)CC1
",0.6842,0.865805760674,3.213762438964133
"CCCN1CCO[C@H](c2nc(CC)cc(NN)n2)C1
",1.1079,0.621297309903,3.2297956041874656
"C[C@H]1CCc2nn(CC(=O)N3CCc4ccccc43)cc2C1
",2.5972,0.851595549066,2.908593014644577
"Cc1ccc(N(CCC#N)C(=O)COc2ccc(F)cc2F)cc1C
",3.90732,0.7719187717039999,2.214254580658247
"COc1ccc(C[C@]2(C(=O)[O-])CCC[C@@H](C)C2)cc1OC
",2.1927,0.836648195259,3.2675751720599253
"Cc1ccc2ncc(C(=O)N3CCCCC[C@@H]3c3cccn3C)c(=O)n2c1
",3.09892,0.693185441723,2.9741071546355027
"CCc1n[nH]c(C(=O)N(C)[C@H]2COC[C@H]2C(=O)[O-])n1
",-1.796,0.731442537132,4.224782219290203
"COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2C[C@@H]2CCCO2)c1
",2.5868,0.563041290184,3.831314610222451
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",2.91062,0.720595249746,2.578936815028745
"CCOC(=O)C1(O)CC[NH+](Cc2cc(C)n(-c3ccc(OC)cc3)c2C)CC1
",1.57564,0.745599802802,3.4446276630058588
"COc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2c(c1=O)SCC2
",3.5283,0.235662117891,2.492141962176156
"Cn1c(COC(=O)[C@@H]2C[C@@H]2c2ccccc2F)nnc1-c1ccccc1
",3.4681,0.646356118596,2.9508983036908862
"O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1c[nH]c2cccc(F)c12
",2.8423,0.7662817870640001,2.7135946917113856
"COc1ccc2c(c1)CC[C@H]([C@@H]1CCC[NH2+]1)[C@H]2O
",1.0168,0.8319651091240001,4.34872511812649
"CCOC(=O)Cn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cccc(F)c21
",1.5039,0.6588998621500001,3.1068512616713537
"CCOc1cc(NC(=O)N2CCC(C(=O)Nc3ccc(C)cn3)CC2)ccc1C
",3.97974,0.77283492115,2.1293161410334207
"CN(Cc1ccc(F)cc1)C(=O)CSc1nnc(N)[nH]1
",1.2767,0.82058254617,2.576261399787043
"COc1ccc(C[C@H](C)CNC(=O)Nc2ccnc(C(=O)N(C)C)c2)cc1
",2.7923,0.780157620649,2.62307826352661
"Cc1ccc(C(=O)NCCc2nc3ccccc3n2CC(=O)N2CCCC[C@@H]2C)cc1
",3.71822,0.644733253834,2.581438062335065
"c1cc(-c2cscn2)cc(N2CCC([NH2+]CCc3cccs3)CC2)c1
",3.6465,0.699457596437,3.313494313099718
"CCn1cc(-n2cc([N+](=O)[O-])cn2)cn1
",0.9969,0.562932777285,2.6234946572654554
"O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc([N+](=O)[O-])ccc1Cl
",2.6855,0.4444675179730001,2.242125643309814
"CCOc1ccccc1NC(=O)c1cnc2ncnn2c1C
",2.08372,0.8004341959639999,2.182094785758185
"COCC[NH2+]Cc1cn([C@@H](C)[C@H](C)O)nn1
",-1.0703,0.614016787016,4.796473359505627
"Cc1csc(CCNCc2ccsc2)n1
",2.84532,0.804446091626,2.3645862656570635
"O=C(Nc1cccc2cccnc12)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
",4.6553,0.403416546728,2.1285348375776683
"CCc1ccc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)cc1
",4.4754,0.25502085105,2.3799048193190124
"O=C(C[C@@H](O)c1ccc(Cl)cc1)Nc1ccccc1N1CCCC1
",4.0024,0.8310414514579999,2.362366644140147
"CCNc1nnc(SCc2nccn2C(F)F)s1
",2.8538,0.823307680098,2.8034959689783405
"Cc1c(F)cc(N)cc1S(=O)(=O)NC[C@H]1CCCCO1
",1.56372,0.8346770913070001,2.81153550966744
"CCCNC(=O)c1ccc(N(Cc2ccccc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1
",3.7548,0.66496381823,3.466770021326125
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)NNC(=O)Cn1ccc2ccccc21
",2.9096,0.671503654111,2.4994044938549536
"Cc1ccc(C(=O)N2CCn3cnnc3C2)c(N)c1
",0.8247200000000001,0.7796572390340001,2.429743815319389
"CCOc1ccc(CSC2=[NH+]CCN2)cc1[N+](=O)[O-]
",0.2665,0.612664578964,3.435659199934774
"O=S1(=O)[C@H]2C(c3ccccc3)=NO[C@H]2[C@@H]2ON=C(c3ccccc3)[C@@H]21
",1.7582,0.829425255535,4.151401906037052
"COCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
",0.6052,0.7758076364300001,2.6932993130997183
"CCC[NH+]1CCCN(C(=O)N[C@@H](C)c2cccc(Cl)c2)CC1
",2.1112,0.877664123149,4.0539222657067855
"Cc1ccc(OCc2ccc(C(=O)N3CCC[NH+](C(C)C)CC3)o2)c(C)c1
",2.61464,0.876288226899,3.601064053000296
"CC1CCC([NH+](C)C[C@H](O)c2ccc(F)c(F)c2)CC1
",2.0916,0.872891477252,4.134840609618664
"Cc1nc2ccc(S(=O)(=O)N(CC(=O)NC3CCCCC3)Cc3ccccc3)cc2s1
",4.24452,0.552189849321,2.2789125195055955
"Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)[O-])cc2)cc1C
",2.95444,0.8402863817630001,2.1831917018086173
"NC(=O)c1cccc(-c2ccc(C3CCN(C(=O)COc4ccccc4)CC3)nc2)c1
",3.6325,0.648828742329,2.1935975497562445
"Cc1ccc(SCCNC(=O)C[NH+](C)C2CCS(=O)(=O)CC2)cc1
",0.29522,0.5467239412430001,3.8112350712354393
"CC(C)(C)C(=O)Nc1cccc(F)c1C#N
",2.68198,0.7873314627269999,2.120631991831848
"Cc1noc(NC(=O)CSc2nnnn2C)n1
",-0.36768,0.7633543159999999,2.613931966455942
"CC(=O)c1cccc(NC(=O)C[NH+](C)Cc2ccccc2N2CCCCC2)c1
",2.5329,0.724871273196,3.2387448463512523
"CN(C)c1ncccc1N(C)C(=O)[C@@H]1CC=CCC1
",2.4667,0.78188482743,3.212630679175371
"O[C@H](Cc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1
",4.4107,0.745958883961,2.557113603152901
"CC[NH+]1CCCC[C@H]1CNC(=O)N[C@@H](c1ccccn1)C(C)C
",1.5352,0.751706736895,4.476930056824385
"[NH3+]Cc1ccc(O[C@H]2CCCC[C@H]2O)cn1
",0.5058,0.7996339570569999,3.740685931716025
"CCc1c(C)nc(-c2ncc(Cl)cc2Cl)[nH]c1=O
",3.00952,0.912024262145,2.630417937765856
"O=C(c1cccc(C(F)(F)F)c1)N1CCC[C@@](CO)(CCc2ccccc2)C1
",4.5529,0.776513395861,2.7045322319403464
"O=C(Nc1ccccc1)c1ccc(NCC[NH+]2CCCCCC2)nn1
",1.5997,0.7535118134919999,3.2361845002099066
"C[NH+](Cc1ccc(Br)cc1)Cc1nnc(-c2cccs2)o1
",2.7755,0.751899649137,3.681982504718489
"Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ncoc2C)C1
",3.70164,0.842927207692,2.834151097534708
"C[C@H]1CN(C(=O)c2cn(C)nc2-c2ccccc2)c2ccccc21
",3.851,0.697022829277,2.678538550494661
"Cc1nn([C@H]2CCC[C@@]([NH2+]C3CC3)(C(N)=O)C2)cc1Cl
",0.90992,0.8794252516299998,4.684991099129151
"Cn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccc(Cl)cc1
",2.8519,0.788925859814,2.1938421864028883
"CC(C)c1ccc2c(c1)C(=O)Cc1cc(N)ccc1S2
",4.2822,0.7616963169329999,2.5226891470397903
"Cc1cc(C)cc([N-]S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
",3.75444,0.7938041868889999,3.133600807021754
"O=C([O-])CCC/[NH+]=C1/CCCc2ccccc2N1
",-0.556,0.728723461987,3.8455234141575945
"O=S(=O)(NC[C@@H]1CN(C2CC2)CCO1)c1ccc(-c2ccccc2)cc1
",2.4951,0.845521445346,2.543541791152249
"CCn1cc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccco2)cn1
",0.4792,0.78527075805,2.812853918648361
"COC(=O)c1c(SCC(=O)NCc2ccc(Cl)cc2)nc(=O)[nH]c1C
",1.92682,0.452775667838,2.2461067545712923
"NC(=O)c1ccc(NC(=O)CC[NH+]2CCC[C@@H](CN3CCOCC3)C2)cc1
",-0.2588,0.6336377387600001,3.8621329062427616
"CCOc1ccccc1/C=N/NC(=S)Nc1ccc(F)cc1
",3.5449,0.490960264233,1.9285585220219212
"Cc1csc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N(C)C)cc3)C2)n1
",1.69342,0.8181231263850001,2.6929966003249484
"C[C@H]1CCC[C@H](C[NH+]2CCN(S(N)(=O)=O)CC2)C1
",-0.7833,0.7422841736229999,4.701226086372985
"CCOc1cc([C@@H]2CC(=O)NC3=NC(SC)=NC(=O)[C@H]32)ccc1OCC(N)=O
",0.8268,0.7330204377399999,3.836283128120656
"O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1
",3.2489,0.48631661455,2.824852103090429
"C[C@@]1(n2cc(C[NH+]3CCC[C@@H]3CCC3CCCCC3)cn2)CCS(=O)(=O)C1
",2.3246,0.806686114948,4.9246037013098745
"CCC([NH3+])(CC)C[NH2+][C@H]1C[C@H]1c1ccccc1
",0.9066,0.745803061719,4.718787357606244
"Cc1c([C@H]2[C@@H]([NH3+])CC(=O)N2C2CC2)cnn1C
",-0.22518,0.79524677005,4.183206713793534
"Cc1ccc(CN2CCN(CCS(N)(=O)=O)CC2)cc1F
",0.54022,0.878012427439,2.085938845896361
"CONC(=O)CSc1nccn1-c1cccc(Cl)c1C
",2.60382,0.679086991698,2.4249649712156143
"CC[C@@H](O)C[NH+](C)[C@H](C)c1ccncc1
",0.4282,0.753365647567,4.555883350698919
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2c(F)cccc2Oc2ccccc2)C1
",1.7383,0.690992489508,3.7255740726191977
"Cc1cccc([C@@H](C)C(=O)Nc2cncc(-c3nnc([S-])n3C)c2)c1
",2.83352,0.7260603728899999,3.3283472741289675
"CC(=O)NC[C@H](OC(=O)C1C[C@H](C)O[C@@H](C)C1)c1ccccc1
",2.6106,0.844940206333,3.348135578274089
"COCCc1nnc(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)n1N
",1.4541,0.6215001792979999,3.2412000262439986
"C[C@H]1CCC[C@H](CNC(=O)C=C2CCSCC2)C1
",3.3823,0.7788178589679999,3.7110587609291983
"Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccco2)cc1
",4.13852,0.366545176748,2.2507340403891583
"CCN(C(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1CC)[C@H]1CCS(=O)(=O)C1
",2.6109400000000003,0.487886975092,3.4442884339733015
"COc1ccc(C[C@H](C)N[C@@H]2CC[NH+](C)[C@@H]2c2ccc(F)cc2)cc1OC
",2.3918,0.782603159683,4.089161757315424
"CCc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1
",3.6549,0.7119943937909999,1.973009003743064
"C[C@@H]1CCCC[NH+]1CCCNC(=O)Cn1ncc2c(Cl)cccc21
",1.6533,0.785648381372,4.123434808852695
"COCC[NH+](C[C@@H]1C=C[C@@H]([NH3+])C1)C1CC1
",-1.1333,0.565967343225,6.054934865038238
"CC1CCC2(CC1)NC(=O)N(CC(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)C2=O
",0.6163,0.61813313872,4.5279016472339
"CCn1cncc1CNC(=O)c1ccnc(Cl)c1
",1.8814,0.8634752231280001,2.3234498151321863
"CO[C@H](C)C(=O)N(CCc1cccc(F)c1)C1CC1
",2.3941,0.790450472072,2.6258697659231665
"Cc1ccccc1C(=O)Nc1ncc(C(F)(F)F)cc1Cl
",4.31452,0.859733935664,1.9630662924969469
"Cc1ccc([C@@H](O)CN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)c(C)c1
",1.33584,0.8905881275409999,4.835505839938597
"C[C@H]([NH2+][C@@H]1CCOC2(CCCCC2)C1)C(N)=O
",0.3055,0.763509180709,4.921695236217908
"Brc1ccc(SCc2nc(-c3ccsc3)no2)cc1
",4.8529,0.601214258625,2.2870750424256165
"COc1cc([C@@H](C)[NH2+][C@@H]2CC=CCC2)ccc1F
",2.5674,0.814748630245,4.1304131813956095
"O=C(/C=C/C1CCOCC1)N1CCc2cc(Br)sc2C1
",3.3781,0.7459970112790001,3.001757970457752
"COc1cccc(C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)c1O
",2.6877,0.888086484431,2.6197584829201777
"Cc1noc(COc2ccccc2C=O)n1
",1.76952,0.7368371007629999,2.1514130238433147
"N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1Cl
",2.29548,0.888741499912,2.6994984829201787
"CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21
",3.63242,0.413091024323,3.736525949172036
"Cn1ncc2c(NCc3ccccc3)nc(N3CCC([NH+]4CCCCC4)CC3)nc21
",2.013,0.682155715077,3.4327824164892715
"C[C@H]1Cc2ccc(CNC(=O)CSCc3ccc(F)cc3)cc2N1C(=O)c1ccccc1
",4.9667,0.531992767023,2.6794123049540914
"[NH3+]C1(Cc2cccs2)[C@H]2CCC[C@H]21
",1.7012,0.74787625229,4.342583543669406
"COC(=O)[C@@H](C)[C@H](C)[NH2+]C[C@](C)(O)CO
",-1.5093,0.503396640532,4.750852216108219
"Cc1cccc(C)c1NC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1
",3.02204,0.805005557783,2.0165155781816395
"COc1ccc(C(=O)CSc2nncn2-c2cccc(Cl)c2)cc1OC
",3.9129,0.435564165045,2.12317418800836
"CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21
",2.8162,0.779112246761,2.3512856511715405
"CCOC(=O)[C@H]1NCC[C@@H]1[NH3+]
",-1.4781,0.51136620031,4.330537458216762
"Cc1cc(=O)[nH]c(SCC[C@H](C)CCS)n1
",2.51652,0.467405127015,3.5226990987152424
"O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(c2cnccn2)CC1
",2.67,0.656380415075,2.02954225385591
"CCOc1ccc(NC(=S)c2c(N)nc(N3CCCCC3)[nH]c2=O)cc1
",2.5287,0.692010340415,2.5372452898794613
"O=C1Nc2ccccc2/C1=N\NC(=O)c1ccc(NCc2ccc(Cl)cc2)cc1
",4.0383,0.540821516679,2.2220753610816644
"Cc1cnc([C@@H](C)NC(=O)N[C@@H](c2ccccc2)C(C)(C)C)s1
",4.59912,0.822065674277,3.159898872915344
"C[C@@H](CO)CS(=O)(=O)CC(=O)Nc1cccc(C#N)c1
",0.53998,0.8119642170029999,2.869426558618489
"C[C@H](NC(=O)[C@@H](C)Oc1cccc(Cl)c1)C(N)=O
",1.0973,0.851583137571,2.6106352402191413
"COc1ccccc1[C@H]1C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F
",4.0360000000000005,0.8652374184020001,3.4113329477664127
"O=S(=O)(c1ccccc1NCc1[nH]c(-c2ccccc2)c[nH+]1)C(F)F
",3.1042,0.6966851289880001,3.1772399685710084
"CNS(=O)(=O)Cc1ccc(CNC(=O)[C@H](C)NC(N)=O)cc1
",-0.5912,0.554721005529,2.570207132147837
"Nc1ncc(F)c(Cc2ccccn2)n1
",1.1837,0.8072524137279999,2.39663293991304
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1csc(C(C)C)n1
",2.6479,0.7939224881739999,3.3179237720633985
"C[C@@H](CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)CN1CC[NH+](C)CC1
",0.3586,0.7355105624339999,4.025257678352149
"COc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)c1
",1.5812,0.706648514671,2.5426850962000778
"CS(=O)(=O)NCC[NH2+]Cc1ccc(Br)cc1
",0.0617,0.7503731127609999,3.321488685138542
"C[C@H]1CC[C@H](C(=O)[C@]2(C)CCCO2)C[C@@H]1C
",3.1969,0.70903036941,4.0924828170163865
"CN(C)C(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1
",3.7476,0.839065811887,2.2036856299150496
"CCCN1C(=O)CCc2cc(NC(=O)c3ccccc3OC)ccc21
",3.6367,0.881772648557,1.95616911266635
"CC(C)(C)NS(=O)(=O)NC(=O)c1c[nH]c2ccccc12
",1.5306,0.809198141745,2.4183337441093857
"COCC[C@@H](C)NC(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]
",-1.56,0.724971442912,4.887061909460456
"CC(C)c1ccc(O[C@@H](C)C(=O)NC(N)=O)cc1
",1.7722,0.860295211851,2.273695419988196
"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1C
",1.74332,0.8318396054870001,2.143866181231587
"COC(=O)c1ccccc1C(=O)N1CCC[C@@H]2CN(C(=O)c3cccc(OC)c3)CC[C@H]21
",3.2487,0.676964212876,2.902858965752493
"C[C@@H](C1CC1)N(C(=O)NC[C@H](C)[NH+](C)C1CC1)C1CC1
",1.0245,0.7277469721600001,4.680306262339006
"CC(C)[C@@](C)(O)CNC(=O)N[C@H](c1nccs1)C1CC1
",2.3004,0.7552591069869999,3.663499071157125
"O=C(Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)c1ccc(Cl)cc1
",3.9357,0.5917087900670001,2.014154472833166
"CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2ccnn2C)C1
",2.4352,0.704894285826,3.210756352315867
"N#Cc1c[nH]c(=O)c(Cl)c1
",0.8999799999999999,0.612914185398,2.65159244359859
"CC[C@H]([NH3+])Cc1ccccc1N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",0.5054,0.8487688045909999,5.371942857205118
"Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1
",3.35632,0.609706447831,2.7613783594936567
"CC(C)(C)c1n[nH]c(C(=O)Nc2ccc(O)c(F)c2)n1
",2.1992,0.7364886288439999,2.556023487699129
"CCO[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1
",3.7382,0.896250986093,2.576232228862736
"CC(C)[C@@H](C(=O)Nc1cccc(Cl)c1F)n1nnc(-c2ccccc2)n1
",3.9684,0.708703038919,2.761161854376697
"CC(C)[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
",3.7071,0.8312001847630001,2.695554421444591
"O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCO1
",2.0823,0.843151630311,2.337091546267692
"CC[NH+](CC)Cc1cnc2c(C(=O)Nc3cnc4ccccc4c3)cnn2c1
",1.9545,0.543126426063,3.2538554079105264
"COc1ccc([C@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1OC
",0.3153,0.765776830795,2.953018392391895
"O=C1Cc2cc([N-]S(=O)(=O)c3cc(Br)ccc3F)ccc2N1
",3.4769,0.861173886256,3.37244895617793
"C[C@H]1CN(C(=O)c2ccc(-c3ncon3)cc2)C(C)(C)CO1
",2.3761,0.852089504953,3.3017286613567363
"C[NH+](C[C@@H](O)C[NH3+])C1CCCC1
",-1.9535,0.483947173337,5.798105256753943
"Clc1ccc(C2(CCc3cccs3)C[NH2+]C2)cc1
",2.8491,0.879317166073,3.1390766685954663
"Cc1c([C@H](C)[NH2+]Cc2ccc3c(c2)OCO3)cnn1C
",1.2818200000000002,0.92407166213,3.7003905262298247
"C[C@@H](OC(=O)[C@@H]1COCCO1)c1nc(-c2cccc(C(F)(F)F)c2)no1
",2.775,0.7588396011509999,3.3533383711302966
"CCc1n[nH]c(-c2ccccn2)n1
",1.4291,0.756509758928,2.4365118147861544
"Cc1ccc2c(CC(=O)N3CCC(C(=O)[O-])CC3)coc2c1
",1.27222,0.8653331507080001,2.571528071826956
"COc1ccc(OC)c2sc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)nc12
",4.4078,0.483082202383,2.310247914670212
"CCCCN1CC[C@@H]([NH3+])[C@H](C)[C@@H]1C
",1.1273,0.7108575555399999,4.342762814924466
"CCCc1nn(-c2cccc(Cl)c2)c(O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(C)cc2)C1=O
",4.721419999999998,0.293716229091,2.9629331275628505
"CC(=O)Nc1ccc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1
",5.3098,0.611827616322,2.750107023084169
"COC1=C(C(=O)NCc2ccc3c(c2)OCO3)[C@H]2CCN(C(=O)[C@H]3N=C(C)C=C3C)CCN2C(=O)C1
",1.5546,0.671524157757,4.085831335455233
"COc1ccc(CNC(=O)C#Cc2ccccc2)c(OC(F)F)c1
",2.9645,0.848890652017,2.3557902700533666
"O=C(NCc1ccsc1)C(=O)Nc1ccccc1CN1CCc2ccccc21
",3.5657,0.638093890803,2.255124805450656
"CS(=O)(=O)[N-]c1cccc(NC(=O)N2CCC[C@H](C(N)=O)C2)c1
",1.3806,0.8687110802949999,3.4714472394975875
"Cc1ccc2[nH]c([C@H]3CCCN(C(=O)[C@@H](C)Cn4cc[nH+]c4C)C3)c(-c3ccncc3)c2c1
",4.50464,0.47270564705,4.0566780863459915
"COc1cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(Cl)c1O
",4.61152,0.6435951410980001,2.599492707748549
"Cc1cc(N)nc(S[C@@H](C)C(=O)N2CCSc3ccccc32)n1
",2.98672,0.6734746143539999,3.0000045006979263
"CCCOCC(=O)N(Cc1cccs1)c1ccc(F)cc1F
",3.9861,0.695384982692,2.3309243497425878
"C[C@@H](c1ccccc1)N1C(=O)N[C@@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C1=O
",2.5365,0.716020640718,3.233693961649132
"O=C([O-])c1nnn(-c2cccc(Br)c2)c1[C@@H]1COc2ccccc2O1
",1.9058,0.670386371467,3.3010446917113865
"C[NH+](C)Cc1ccccc1C[NH2+]Cc1cccc2cccnc12
",1.1429,0.7125397403589999,3.699467671940538
"O=C(Cc1ccc2c(c1)OCO2)N1CCC(c2ccnn2CCO)CC1
",1.5528,0.8867328136049999,2.5083217971559684
"[NH3+]Cc1n[n-]c(-c2ccc([N+](=O)[O-])cc2)n1
",-0.2491,0.584003528188,4.094779244579103
"[NH3+]Cc1ccc(OCCO)cn1
",-0.8054,0.647974057936,3.057436131543585
"COC(=O)c1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1
",2.291,0.627883491819,2.0326271559090845
"Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(C(=O)c2ccccc2F)CC1
",3.84372,0.68212932956,2.905007667157776
"O=C1/C(=C/c2ccc3ncccc3c2)SC(=S)N1c1ccccc1
",4.6406,0.476776941093,2.1122246721218865
"CCOC(=O)[C@H]1C(=O)N[C@H]2c3ccccc3O[C@H]3CCCC[C@@]312
",2.3582,0.6725807290479999,4.521580332414393
"O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)o1)c1cc2ccccc2o1
",5.0419,0.520993866585,2.223683928484334
"O=C(NCCc1ccsc1)c1ccc(N2CCOCC2)nc1
",1.9522,0.92082789857,2.1470743631039166
"CCOc1ccc(N2C[C@@H](c3nnc(NC(=O)C(C)C)o3)CC2=O)cc1
",2.5833,0.850138481911,2.836733403375643
"CC(C)(CNC(=O)c1ccncc1Cl)NC(=O)OC(C)(C)C
",2.7681,0.885647953249,2.397048821377737
"Cc1nc(CC(=O)N(C)CCC2CCN(c3cc[nH+]cc3)CC2)cs1
",2.57322,0.794622977817,3.3350646977151044
"Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
",1.27162,0.744216612411,2.2806945786111243
"COc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)C(C)C
",4.7233,0.5606359862479999,2.072196006201123
"N#C[C@H](C(=O)c1ccccc1CCc1ccccc1)c1ccc(F)cn1
",4.49598,0.591937631632,2.735726406536866
"Cc1cc([C@H]([NH2+]C(C)C)c2ccoc2)c(F)cc1F
",2.92742,0.897628671304,3.9225514227278993
"CC(=O)c1cccc(-c2ccc(C(=O)[O-])cc2F)c1
",2.0588,0.794218464879,2.2760690618677124
"Cc1cc(C)nc(SCC(=O)N/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)n1
",3.88248,0.27977385832400004,2.404661502717806
"O=C(/C=C/c1ccc(F)cc1)N1CCC[C@H]1c1cccnc1
",3.5976,0.7905353586210001,2.533805755029192
"CNC(=O)COc1ccccc1CN1CCO[C@@H](C#N)C1
",0.53578,0.872713991046,2.9251982298130663
"CNC(=O)[C@H]1CCCC[C@@H]1NC(=O)NCc1ccnc(OCC(F)F)c1
",1.8295,0.687409397956,3.3329693511092198
"CCNc1nnc(Sc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])s1
",2.9215,0.5681623134730001,2.436816041647884
"COc1cc(/C=C/C(=O)c2cc3ccccc3o2)c(Br)cc1O
",4.8056,0.503863409025,2.3777040333288633
"CCOC(=O)CC[NH+]1CCC[C@H](C)CC1
",0.6445,0.709095304912,4.577044965998175
"CCc1nn(C)cc1C(=O)N(CCc1ccc(C)cc1)C[C@@H]1CCCO1
",3.15482,0.755822264224,2.8944577163081746
"COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(F)c4)c(=O)n2C3)cc1
",3.8995,0.577863145356,3.8121189220130085
"C[C@@H](C(=O)Nc1cccc(-c2cn[nH]c2)c1)c1ccsc1
",3.8804,0.7426083105399999,2.8594415211119326
"Cc1cccc(-n2cnc(C(=O)N3CCC4=NN=C(c5ccno5)[C@H]4C3)c2)n1
",1.88472,0.699897264826,3.863108364174892
"CCOCCN(C)C(=O)c1cc2ccc(OC)cc2nc1C
",2.66032,0.766954627915,2.1637273924957103
"CCC[NH2+][C@H](Cc1ccccc1)[C@H]1CCO[C@@H]1C
",1.9961,0.822643710449,4.322776893274418
"C[C@@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1
",2.4778,0.366076653898,3.8737324265694273
"O=C(/C=C/c1ccc(F)cc1)NNC(=S)NC[C@@H]1CCCO1
",1.5132,0.449642104689,2.7223231314028187
"Cc1ncccc1/C=C1/CCOc2cc(Cl)ccc2C1=O
",4.092219999999998,0.7166660191709999,2.5239320819706315
"COc1cc(C)sc1C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1
",2.27642,0.8400788285549999,4.18651557116592
"CC(C)C[NH2+]CC/C=C/c1ccc(Cl)cc1
",2.9627,0.727307644525,3.2936377061175635
"COC[C@H]1CN(C(=O)NCCC[NH+]2CCC(C)CC2)CCO1
",-0.2519,0.687429712824,4.180701153380841
"COc1cc(C[NH2+][C@H]2CCCn3c(C)nnc32)cc2c1OCCO2
",0.96482,0.916375942462,3.915664446337948
"C[C@H](NC(=O)[C@@H]1CC=CCC1)c1noc(Cc2ccccc2)n1
",3.1939,0.8483476144259999,3.1595611658462945
"C[NH+](C)CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C
",2.2319,0.805524176721,4.694033655197166
"Cc1noc(C2CCN(c3ccc([N+](=O)[O-])c(OC(C)(C)C)c3)CC2)n1
",3.84752,0.584442494227,2.579354489463661
"CC(C)C[C@H](CNS(=O)(=O)c1cccc(F)c1)N1CCOCC1
",1.8509,0.8254988908249999,2.7187625554316543
"C[S@](=O)CCNC(=O)Nc1cc(-c2ccccc2)on1
",1.8416,0.886572344483,2.8424609715739546
"CC(=O)c1cccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)c1
",4.63134,0.482667910232,2.152900406364564
"COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2[nH]nc(C(C)C)c21
",2.75988,0.903180599173,3.3454459688931935
"COC[C@H](C)NC(=O)C[NH+]1C[C@H](C)C[C@H]1c1cccc(F)c1
",0.9426,0.8333881178679999,4.556614485510779
"CSc1nc2nc(C)c3c(=O)n(Cc4ccccc4)ccc3n2n1
",2.51782,0.536784561501,2.482654208672294
"CC[C@@H](C)NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
",2.60724,0.903142707501,2.9979858749093773
"CCSc1nnc(NC(=O)[C@@H]2C=C(c3ccc(C)cc3O)N=N2)s1
",3.47812,0.6134585511039999,3.6180003545473856
"CCCc1cc(N)c2ccc(C(F)(F)F)cc2[nH+]1
",3.2074,0.8657455387909999,3.5395903082525115
"CC(C)(O)CCN(CCC#N)c1ccccc1
",2.56768,0.8178245651780001,2.3428819664559395
"NC(=O)[C@@H]1CCC[NH+]1Cc1cccc([N+](=O)[O-])c1
",-0.3726,0.584483933022,4.407227932526832
"CC(C)C[C@@H]1COCCN1C(=O)Cc1csc(-c2nc[nH]n2)n1
",1.7442,0.906455685963,3.643618368368717
"O=C(CC1(C(=O)[O-])CCCCCC1)NNC(=O)c1ccc(Cl)cc1
",1.5816,0.640908414658,2.5156109899831307
"CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
",5.5133199999999984,0.5221935607729999,3.4608274596331947
"Cc1cccc(CNC(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
",3.11022,0.6953340922329999,2.3493950587760466
"Cc1cc(O[C@H]2CCC[C@@H]([NH3+])C2)c2ccccc2[nH+]1
",1.89422,0.883851501408,4.693494037472021
"N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cc(C[NH+]2CCOCC2)cs1
",1.0869799999999998,0.7620386917280001,4.3786667142291735
"O=C(NC[C@H]1CC=CCC1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.2832,0.842312815016,3.200021267253637
"O=C1C[C@@H](c2ccc(-c3ccccn3)cc2)c2ccc(O)cc2N1
",3.9283,0.7275279811450001,2.6636596111731135
"C=CCN(Cc1ccc(Cl)cc1)C(=O)c1cc2sccc2n1CC
",5.2045,0.534658178043,2.425283708967393
"N=C1/C(=C/c2ccc(OC(=O)c3cccs3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12
",2.87617,0.416848280757,2.8840242734133064
"CCn1cnc(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])c1
",-1.7344,0.661962896872,3.668103985781236
"Nc1c(Nc2ccccc2Cl)ncnc1NC1CCCCCC1
",4.5905,0.6826811765559999,2.152916351619069
"Cc1nsc(N)c1-c1nc2cc(Br)ccc2n1C
",3.34992,0.7331304277390001,2.786065887530375
"C[C@H]1CC[NH2+][C@H](C(C)(C)C)CN1CCSc1ccccc1
",2.8510000000000004,0.8568468068539999,4.0552141191443996
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N1CCC([NH+]2CCCC2)CC1
",1.90094,0.816106598691,3.3452374489937533
"CC[NH2+][C@H](CC)c1ccccc1OCc1ccncc1
",2.695,0.8369585381100001,3.3392063994672947
"CCC(=O)N1N=C(c2ccc([N-]S(C)(=O)=O)cc2)C[C@@H]1c1ccc2ncccc2c1
",4.2873,0.588958739464,3.599896198680174
"Cc1ccccc1Nc1nnc(SCc2nccn2C(F)F)s1
",4.4740199999999986,0.6338117906840001,2.5496803324143933
"O=C(N[C@H](c1ccccc1)C(F)(F)F)c1cccc(S(=O)(=O)N2CCOCC2)c1
",2.7409,0.7907026400139999,2.6324517531243448
"CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
",2.81652,0.6430721987420001,2.8731100706905157
"O=C1CCCN1CC1CCN(C(=O)c2ccc(N3CC(O)C3)nc2)CC1
",0.7371,0.873582264959,2.4235290736632447
"Cc1ccc(CC(=O)N2CCC[C@H]2C2CCC2)cc1O
",3.03422,0.909066836293,2.581396338838269
"C[C@@H](C[NH3+])C[NH+](C)CCc1ccccn1
",-0.9832,0.65233109545,4.944452658305868
"COc1ccc(C(=O)N[C@@H](C)c2csc(C(C)C)n2)cc1OC
",3.7747,0.847332803272,2.562869217519566
"CCC1(CC)CC(=O)N(Cc2nc(-c3ccccc3OC)no2)C1=O
",2.8105,0.744967576039,2.555047499912906
"COc1ccc([C@@H]2CCCN2C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)cc1OC
",3.945,0.715045158941,3.42368466443192
"Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1
",2.02332,0.796475243964,2.191280847492907
"Cc1ccc(C(=O)Nc2nc3ccc(F)cc3s2)c(C)c1
",4.30454,0.7345450882250001,1.8637985096107863
"O=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccc(F)cc1
",3.6445,0.756172797096,2.5326485378652315
"CC[C@@H](C)Nc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
",4.2951,0.595562922443,3.028007691892844
"CC[NH+]1CCN([C@H](C)C[NH2+][C@@H](c2cc(C)sc2C)C(C)C)CC1
",1.23434,0.7764323070010001,5.34211205972853
"CC(C)CC[NH+]1CCN(CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CC1
",1.4333,0.56836108232,3.3514010689525624
"Cc1ccc([C@](C)([NH3+])[C@@H]2CCOC3(CCCCC3)C2)cc1
",3.58162,0.8651375858339999,4.204180736347984
"CCOC[C@@H]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)C1
",1.6569,0.845652006887,2.806537825640968
"C[C@H]1CN(C(=O)C2CC[NH+](Cc3c[nH]nc3-c3cccnc3)CC2)C[C@@H](C)O1
",0.9024,0.8338906186759999,4.508387401624932
"Cc1n[nH]c(C)c1CCOC(=O)[C@@H]1CCCCN1S(C)(=O)=O
",0.92634,0.82332155707,2.9860825819522683
"Cc1ccc(-n2c(C)cc(/C=N/NC(=O)C(=O)NC3CCCCC3)c2C)c(C)c1
",3.60998,0.4601898697899999,2.3901521010084057
"CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccn(C)n3)nc12
",3.6705,0.48621866529,2.4830383138934313
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(N(C)C)cc1C)C2=O
",3.3843400000000003,0.76616417538,2.11354161059673
"C[NH2+][C@]1(CO)CCC[C@H]1CCN(C)[C@@H]1CCC[NH+](C)C1
",-1.2902,0.6004175541910001,5.949548438757794
"CNC(=O)c1cccc(NC(=O)[C@@H](C)N2CCc3cc(F)ccc3C2)c1
",2.5706,0.8841417937799999,2.491728977664369
"CCCNC(=O)c1nc(-c2nc(-c3ccccn3)no2)cs1
",2.3949,0.7769837534049999,2.4358048475713723
"CC1CCN(C(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1
",2.106,0.756754222033,2.8798537662042243
"C=CCc1cccc(/C=N/NC(=O)c2ccc([O-])nn2)c1O
",0.7482,0.488502566278,3.1043437045812974
"Cc1ccc([C@@H](C)NC(=O)c2cc3c(F)cc(Br)cc3[nH]2)o1
",4.46192,0.688851040974,2.9315517748904782
"COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cccc(C)c2C)c1C
",4.30676,0.7169035586470001,2.153666346453406
"Cc1ccccc1[C@@H](C)NS(=O)(=O)CC(=O)[O-]
",-0.27468000000000004,0.812113437705,3.0792188835291463
"Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H]1CCc1ccccc1
",3.4674400000000003,0.811906909869,2.633819811560961
"O=C(CCc1cc(F)ccc1F)NCCC(=O)N1CCOCC1
",1.2625,0.866214966552,2.0646339741572657
"COC(=O)Cc1n[nH]c2c1[C@@H](c1ccc(OC)c(Br)c1)C(C#N)=C(N)O2
",2.11448,0.7308116985680001,3.4532671757676354
"CCCn1c(=C(C#N)C#N)s/c(=C/c2cccc3c2OCCCO3)c1=O
",1.50776,0.8283099779620001,2.9992671194012903
"CCOc1cccc(C(=N)NC(=O)c2cnn(-c3ccc(F)cc3)c2C)c1
",3.4738900000000004,0.524217932531,2.4257974193279
"Cc1ccc(Br)cc1[C@@H]1CCc2nc(N)sc21
",3.87432,0.840156572719,3.163746575836837
"C[C@@H](C(=O)Nc1cc(F)ccc1F)[NH+](C)Cc1cccc(F)c1
",2.1458,0.871535116514,3.606399971816444
"Cc1cc(OCC(=O)c2ccc[nH]2)ccc1Cl
",3.23822,0.832191100146,2.1313069664559414
"C[NH+](CCCCN1CCOCC1)[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O
",-0.6757,0.6031490528419999,5.423677628344881
"COc1cc2c(cc1OC)CN(C(=O)c1cccc(NS(C)(=O)=O)c1)CC2
",2.2738,0.848306837315,2.0920348849149453
"O=C(c1cc(Br)c[nH]1)N1CCN([C@H]2CCC[C@@H]2O)CC1
",1.4484,0.86398617691,3.1777249820882982
"CCc1[nH+]ccn1CCC(=O)N1CC[C@@H](C(=O)c2cnn(-c3ccc(C)cc3)c2N)C1
",2.06242,0.592906587016,3.7328501311651134
"C[C@@H]1CC[NH+](CC(=O)N(C)Cc2ccco2)[C@H]2CCCC[C@@H]21
",1.7215,0.926801139872,4.6615103961575075
"Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)nn2[C@H]2CCS(=O)(=O)C2)cc1C
",2.50564,0.699718577852,3.723333733769734
"CC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1
",1.8778,0.8009449659639999,1.955565215713868
"[NH3+][C@H]1CCCCC[C@H]1C(=O)NCC1CCCC1
",1.4836,0.727271789725,3.5058555090976076
"COc1ccc2nc(C)c(C(=O)NCCc3ccccc3OC)cc2c1
",3.53292,0.721449281611,1.9428317763659475
"CCOc1cc(C[NH+]2CCN(C(=O)c3ccc(C)o3)CC2)cc(Cl)c1OC
",2.18962,0.819450265028,3.3820310225667667
"CCOc1nccc(Cl)n1
",1.5287,0.618437407067,2.37616277326892
"CCSC[C@H](C)N(C)C(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1
",1.9248,0.8580473364010001,3.737174821014445
"O=C(c1ccccc1I)N1CCC[C@H]2CCCC[C@@H]21
",4.086,0.657906793719,2.7811387927167783
"c1ncc(COCCC2CC[NH2+]CC2)s1
",1.0232,0.773512659923,4.039034657265455
"CC1=C([C@@H]2CC(=O)Nc3cc4c(cc32)C[NH+]=N4)[C@H](N2CCOCC2)N(C)N1
",0.1726,0.710108150666,4.886363083757552
"CCN(C[C@H](O)c1ccc(C)cc1)C(=O)Cn1nnc2ccccc2c1=O
",1.68202,0.7228730525929999,2.6785731623120363
"C[C@@H]1CCC[C@]1(Sc1ccc(F)cc1)C(=O)[O-]
",2.2265,0.831129266248,3.7070462569515774
"COc1cccc(C[C@@H](O)COC(C)C)c1
",2.0236,0.807060056835,2.3820246231907682
"Cn1cc(CC(=O)O[C@H](C#N)C2CC2)c2ccccc21
",2.56618,0.798957784542,3.0444710641129937
"FC(F)n1ccnc1CN1CCC[C@@H](c2nnc3ccccn23)C1
",2.7005,0.733761926669,3.1518552155687183
"CC(C)C(=O)Nc1ccc(NC(=O)NCC(=O)NCc2ccccc2)cc1
",2.719,0.601659041281,1.7845273788420712
"COc1cc(C#CBr)cc2c1OCO2
",2.1278,0.721936993861,2.830735585692137
"CC(=O)N[C@@H]1CCCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)C1
",-0.1164,0.6321053937259999,2.773928558178905
"C[C@H](Cn1c(CCCl)nc2cnccc21)C[NH+]1CCCC1
",1.5274,0.8292782802330001,4.344030676219119
"O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCc2sccc2[C@@H]1c1cccs1
",5.1584,0.525406212387,3.0815976883260943
"O=C(c1cccc(Cl)c1)N1CCN(c2nc3ccc(F)cc3s2)CC1
",4.0512,0.652887156664,2.0100320054074117
"COC(=O)CCNC(=O)c1csc(-c2ccc(C(C)C)cc2)n1
",3.2264,0.8119290038060001,2.03201020566614
"COc1cc(OC)c(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccccc2)cc1Cl
",4.78382,0.393671565259,2.676913303961477
"CCN(Cc1ccccc1NC(=O)N1CCCCCC1)C(C)=O
",3.4629,0.904409802113,2.02298687356555
"Cn1cc(/C=C2/C(=O)NC(=O)c3ccccc32)cn1
",1.2307,0.6211673744780001,2.33968740506298
"Cc1cc(C)cc(N2CC[C@H](NC(=O)c3cc(F)ccc3F)C2=O)c1
",3.11694,0.9179847799200002,2.6519228689689105
"O=C(CCSCc1ccccn1)Nc1cccc(N2CCCCC2)c1
",4.3339,0.719500608875,2.0810953110207158
"C=CC[C@@H](Sc1nnc(-c2ccc(N)cc2)o1)c1ccccc1
",4.7283,0.385630616031,2.893514256063112
"Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1
",4.364319999999998,0.381114677214,2.457993347747108
"COC(=O)c1ccc(OCc2cc(C)cc(C)c2)c([N+](=O)[O-])c1
",3.57724,0.466791982211,1.9506496630837236
"C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH+]1CC[C@H](C(N)=O)C1
",0.0413,0.715711946767,4.622962285910719
"CC(=O)c1ccccc1NC(=O)C(C)(C)Br
",3.0012,0.6776430688689999,2.073406717106573
"CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@H]1c1ccc(OC)c(OC)c1
",3.5649,0.378801911905,3.2345037490933013
"C[C@@H]1CC[C@](O)([C@]2(C[NH3+])CCc3ccccc32)C1
",1.6636,0.82575895632,4.268217042943753
"CC(C)Oc1cc2ccccc2cc1C(=O)N1CCn2c(nnc2-c2cccs2)C1
",4.603,0.464380955434,2.5172427330034424
"Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)N(C)C)cc3[C@H]3C=CC[C@H]32)s1
",4.1333199999999986,0.790484590309,3.6553281472461303
"C[C@@H](NC(=O)[C@@H]1CCCO1)c1cccs1
",2.1043,0.8586416047480001,2.917548237145631
"CO[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(Cc2cc(C)no2)CC1
",1.7678200000000002,0.913889042622,3.1203170831001863
"Cn1cc(C[NH2+]Cc2ccc(C[NH+]3CCCCC3)cc2)c(C(C)(C)C)n1
",1.55,0.817338072484,4.332584375118547
"CCCc1ccc(C[NH+]2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)o1
",1.2895,0.842016503012,4.570585949830584
"Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2
",2.62324,0.714248024907,2.5401047067772917
"O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)NC1CCCCCC1
",4.3429,0.6685902082680001,2.6922119603471657
"COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1SC(NNc2ccccc2)=NC1=O
",3.6003199999999995,0.605035796513,2.8773094471302194
"COc1cccc(C[NH+]2CCC[C@]3(CCN(C(=O)Cc4cccnc4)C3)C2)c1OC
",1.7389,0.794302343404,4.449509451041274
"CCCOc1cc(C)ccc1NC(=O)c1nc(C)c(C)[nH]c1=O
",2.73626,0.8837649901010001,2.273491421325481
"CCCOc1ccccc1C(=O)NC(=S)Nn1c(C)cc(C)c(C#N)c1=O
",2.38402,0.769071807922,2.57896379967586
"Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1
",3.5722400000000003,0.6962227996729999,2.144205769514734
"C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)NC[C@@H]3COCCO3)cc2[N+](=O)[O-])C1
",2.2223,0.626255304181,3.3840543708832165
"Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccco1)[NH+]1C=Cc3ccccc3[C@@H]21
",2.47742,0.270948670202,4.6465164933904575
"CCCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)cc1
",4.1853,0.770084549798,3.090959226017218
"C[C@@H](SCc1cc(=O)n2ccsc2n1)C(=O)Nc1ccc(F)c(Cl)c1
",3.8089,0.6889215734990001,2.894070570832266
"O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)Cc1ccco1
",3.6234,0.496409155573,2.133466248806071
"CC[C@H]1CCCC[C@H]1[C@H](O)[C@@H](C)OC
",2.5986,0.753511907069,3.8405572718578007
"CCC(C)(C)N(C)c1cc(N)cc(S(N)(=O)=O)c1C
",1.84942,0.831578943382,2.85130086660144
"NC(=O)[C@@H]1CCCCN1C(=O)CN1CCN(c2nccs2)CC1
",0.1315,0.866621245839,2.7383127739631217
"CC(C)N(CC(N)=O)C(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1
",-2.2983,0.587401290065,3.9379799780648153
"CCOCCN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1CC
",0.6347,0.688715690722,3.2414897786806782
"CC(=O)N[C@@H](CC(=O)Nc1cnn(CC(C)C)c1)c1ccccc1
",2.7451,0.816033286715,2.60659488753854
"CCn1nc(C)c(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1C(=O)OC
",1.27972,0.676062349103,2.4462448740790457
"CSC[C@@H](C)NC(=O)N(C)Cc1ccccc1C(F)(F)F
",3.5983,0.876355348191,2.866312350692187
"CNC(=O)c1ccc(C[NH2+]C2CCN(c3nc(C)cs3)CC2)cc1
",1.54352,0.8721668357529999,3.1668047103445334
"Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1N1CCOCC1
",2.64264,0.806384225413,2.1356872292135325
"COC(=O)[C@@]1(C)CCCC1=O
",0.9187,0.424781996535,3.1213967759168537
"O=C(CNC(=O)[C@H]1CCCC[NH+]1Cc1cccnc1)Nc1cccnc1
",0.1689,0.707614852296,3.939422279399388
"C[C@H](NC(=O)N[C@@H]1C[C@@H]1C1CCCCC1)c1nc(C(C)(C)C)no1
",3.6961,0.85534210066,3.645046293704741
"COC(=O)C1CCN(C(=O)Cn2cnc3cc(C)c(C)cc32)CC1
",2.06474,0.812339425087,2.2529039865388114
"C[NH2+][C@H](CCC(F)(F)F)c1cc(C)c(C)cc1C
",3.18866,0.8433843183249999,3.763645174489015
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)N1CC=C(c2ccccc2Cl)CC1
",3.9522,0.8374777911460001,3.7534887973003
"COc1cccc(C(=O)N2Cc3nn(-c4ccc(C)cc4C)c(-n4cccc4)c3C2)c1OC
",4.4530400000000006,0.438318696217,2.7151929275585114
"CCc1nn(C)cc1NC(=O)C1(c2ccc(Cl)cc2)CCOCC1
",3.3228,0.906038992634,2.6521122157547232
"CS(=O)(=O)CCC(=O)N1CCCc2cc(Cl)cc(F)c21
",2.193,0.860458641294,2.4779593851350286
"CCn1nnc(NCc2ccc(-c3ccccc3Cl)o2)n1
",3.2185,0.771455381699,2.4618723720084628
"CC[NH+](CCC(F)(F)F)Cc1noc(-c2ccoc2)n1
",1.6868,0.8863753731530001,4.371345514662443
"NC(=O)Cc1ccccc1NC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",0.6237,0.583803745673,3.3978561393528146
"O=C(NNC(=S)NC[C@H]1CCCO1)c1ccn(-c2ccccc2F)n1
",1.2993,0.567685756612,2.860508153249848
"CC(C)(C)OC(=O)C1CCC(NC(=O)[C@]2(C)CC2(Cl)Cl)CC1
",3.587,0.6096897235859999,3.0311422175797995
"OC[C@@H](Nc1ccccn1)c1ccccc1
",2.2271,0.822044070297,2.2823065380843843
"CC(C)(C)c1ccc(C(=O)C(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)cc1
",4.4041,0.617505952086,3.090112123882628
"Cc1cc([C@@H]2NC(=O)c3n[nH]c(C)c3N2)ccc1Br
",2.6431400000000003,0.7535477436720001,3.3720469346180417
"Cc1cc(NC(=O)N[C@H](c2ccccc2)c2ccccn2)no1
",3.28912,0.761528257202,2.5816802721365906
"Cc1ccc2nc([C@@H]3CCCN3C(=O)NC[C@@H](C)C(=O)OC(C)C)[nH]c2c1
",3.30552,0.774680183217,3.2227080068344773
"CCCCNC(=O)c1cnn([C@@H](C)C(=O)[O-])c1
",-0.2761,0.714447911862,3.1310857062716213
"CCn1cc(Br)c(/C(C)=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)n1
",4.1122,0.567690027748,4.02739908616736
"O=C([O-])[C@H]1CSC2(CCCCC2)[NH2+]1
",-0.9245,0.625661696957,5.5733460997477495
"CC(C)CC(=O)N1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1
",2.1914,0.916826662249,2.977322370520412
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cccc(C(C)C)c1
",2.4559,0.8882978561120001,4.59066687650141
"C[C@@H]1Oc2ccc(NC(=O)CCn3nc([O-])c4ccccc4c3=O)cc2NC1=O
",1.2183,0.694766849311,3.1829267166432107
"CSc1nnc(NC(=O)c2ccc(CN3CCOCC3)cc2)s1
",2.3445,0.660142720091,2.0788166960507564
"C[C@@H](C(=O)N1CCC[C@@H]1c1cccs1)N1CCO[C@H](c2ccc(F)cc2)C1
",4.0127,0.765092778576,3.3335670149193417
"C[C@@H](Cc1cccs1)N(C)S(=O)(=O)c1ncn(C)c1Cl
",2.3867,0.8442458571279999,3.2060368150287437
"Cc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1
",4.25022,0.447425033998,2.278006340430497
"CCOc1cc(CNC(=O)c2nnn(-c3ccc(C)c(F)c3)c2C)ccc1OC
",3.3605400000000003,0.6478367158649999,2.1878820155383174
"COc1ccc(-n2c(=O)c3ccccc3n3c(SC)nnc23)cc1
",2.7639,0.534622403391,2.176726449474968
"Cc1ncccc1C(=O)N1CCC(=O)c2ccccc21
",2.62322,0.794393849629,2.1270372528813155
"CC[C@@H](Cl)CCc1nccs1
",3.0931,0.655597033383,3.2038180474150995
"COc1cccc([C@H]2Nc3c(C)ccc(Cl)c3[C@H]3C=CC[C@H]32)c1O
",5.18912,0.710579891525,3.5069692625708164
"COc1ccc(OC)c(N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)c1
",1.4048,0.785185247127,3.1658883296137885
"Cc1nc2ccccc2n1CCNc1cccc(F)n1
",2.99092,0.733526956476,2.209041790086397
"CCS(=O)(=O)N1CCC(C(=O)NC[C@H]2CCN(C)c3ccccc32)CC1
",1.788,0.852857315598,2.865520126241817
"CCc1cnc(CN(C)C(=O)[C@@H](C)Sc2ccc(Cl)cc2)s1
",4.4981,0.684773946585,2.8948912452561792
"COc1ccc(Cl)cc1/C=C/C(=O)O[C@@H]1CCSC1
",3.4105,0.617512252345,2.9360956041874666
"C[C@@H](c1ccccc1F)S(=O)(=O)c1ccc2ccccc2n1
",3.9088,0.711635457938,2.699822954160707
"C[C@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",4.7931,0.450556669101,2.2341596540435606
"O=C(CCC(=O)c1ccc(Cl)s1)NN1CCOCC1
",1.7278,0.848136096338,2.465292533268107
"C[C@@H](Cl)C[C@@H](C)c1cc(Br)ccc1F
",4.7091,0.671908180468,3.145680909274872
"Cc1ccc(O[C@H]2CCOC3(CCCCC3)C2)c(C[NH3+])c1
",2.99762,0.920312243869,3.9821178581094734
"CCOc1ccc(NC(=O)N[C@@](C)(CO)C2CC2)cc1Cl
",3.0212,0.747717415132,2.871860051675414
"C[C@@](O)(CNC(=O)C(=O)Nc1ccc(F)cc1)CSc1ccccc1
",2.4237,0.544732759321,2.6879171642388577
"CC[C@](C)([NH3+])C(=O)N(C)CC1CC([O-])C1
",-1.0057,0.6844074098880001,4.554129711990481
"Cc1cccc(-c2c([O-])[nH]c([C@H]3CCCOC3)nc2=O)c1
",1.71292,0.917967777905,3.3303020759669124
"CCOC[C@@H](O)C[C@H]1C[C@H](C(C)(C)C)CCC1=O
",2.8054,0.817209159044,3.6998590678306336
"C[C@H]1CC(C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)C[C@H](C)O1
",3.1839,0.907031763051,2.9807019569281046
"C[C@H](N[C@@H](C)c1ccc(-c2ccncc2)cc1)C(=O)N1CCc2ccccc21
",4.377,0.693348429572,2.8571292819668117
"CC/[NH+]=C(/NCc1noc(C)n1)N[C@@H](C)c1ccc(Cl)cc1
",0.92832,0.572095242023,3.631336353664429
"O=C(Cn1cnc2ccccc2c1=O)Nc1cnc(-c2ccccc2)s1
",3.1587,0.596491990088,2.22718839634625
"C[C@@H](CCc1ccco1)[NH2+]C[C@H]1CN(C2CC2)CCO1
",1.0273,0.821593106868,4.117734880175691
"CCc1nn(C)c(N(C)CCCc2ccccc2)c1[N+](=O)[O-]
",2.9597,0.576897337973,2.4099732941350553
"c1nc(N2CCOCC2)ncc1CNC[C@H]1CN2CCCC[C@@H]2CO1
",0.6561,0.854374922027,3.344380358096174
"C[C@H]1C[C@H]([NH3+])CN(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)C1
",1.1199,0.840332501146,4.014888241820501
"COc1ccc(-c2cc(C(=O)NCc3ccccc3Cl)no2)cc1OC
",3.9422,0.684925767323,1.9935255393597089
"Cc1nc(CN(C)C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)cs1
",1.54952,0.85789891875,2.6237300067872216
"Cc1cc(C)cc(OC(=O)c2ccccc2F)c1
",3.66174,0.579000347578,1.732442810607301
"Cc1cc(C[S@@](=O)[C@@H](C)C(=O)Nc2c(Cl)cccc2Cl)on1
",3.56572,0.8624578344939999,3.3941604791062887
"COc1ccc2c(ccc[n+]2[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1
",3.989,0.7034688632449999,2.765311440520236
"CC1(C)CN(C(=O)CCc2ccc(OC(F)F)cc2)CC[S@]1=O
",2.5901,0.821915564883,3.267383503233852
"C[C@H](NC(=O)Cc1ccon1)C1(N2CCOCC2)CCCC1
",1.3668,0.8991933773280001,3.6078475819522704
"CCCC[C@H](NS(=O)(=O)c1ccc(Br)c(C)c1)C(=O)[O-]
",1.3445200000000002,0.8010009427770001,2.976545136267255
"CC[C@@H]1CC(=O)N(Cc2ccc(OC)c(C#CCO)c2)C1
",1.7975,0.865198133117,2.9577847617557005
"Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
",3.93762,0.686981090505,2.616869018781077
"COc1cc(C)c(N)cc1S(=O)(=O)NCc1nc(C)no1
",0.75574,0.794708196711,2.4457747945212365
"Cc1ccc(S(=O)(=O)N(C)C2CCOCC2)cc1
",1.79452,0.846227491485,2.017213887530376
"c1ccc(-c2nc(CN3CCC([NH+]4CCCC4)CC3)no2)cc1
",1.3797,0.93613630172,3.4335865957163083
"Cc1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CCC(C)C)c1
",4.8818199999999985,0.659307822478,2.4502531083282246
"c1ccc(-c2ccc(Cc3nn4c(-c5cccnc5)nnc4s3)cc2)cc1
",4.5056,0.447364720744,2.2259704062824675
"CCC(CC)[C@@H]1C[C@H](CC)CCC1=O
",3.818,0.647195592694,3.6157885578140987
"COc1ccc(C[NH2+]Cc2cc(Br)ccc2OC)cc1F
",2.869,0.8583922850519999,2.9002511823617656
"C[C@@H]1C[C@H]1C(=O)Nc1ccccc1SC1CCCC1
",4.3158,0.849755824131,2.8788783731363594
"CCC[NH2+][C@@H](Cc1ncccc1C)CS(C)(=O)=O
",0.31912,0.794414913525,4.008055702562766
"O=C(c1ccc2ccccc2n1)N1CCC[C@H](c2[nH+]ccn2CC2CCC2)C1
",3.6703,0.679727207114,3.5597458876270505
"CC[C@H](C)NC(=O)[C@@H](C)Sc1ccc(Br)cc1N
",3.4266,0.628760712454,2.9446621632960617
"CCCc1cc(NC(=O)c2ccc(Cl)nc2Cl)n(C)n1
",3.3267,0.864989375143,2.463900131055773
"COc1ccc2c(COC(=O)[C@@]3(C)CC3(Cl)Cl)cc(=O)oc2c1
",3.4287,0.466726325467,2.9249788240420753
"Cn1c([S-])nnc1-c1cncc(NC(=O)c2ccc(F)cc2O)c1
",1.8799,0.7093609347480001,2.9080027236226247
"CC(C)NC(=O)c1ccccc1NC(=O)C[NH+](C)C1CC1
",0.4404,0.726764317217,3.424161266250313
"Cc1ccc2nc(NC(=O)C[NH+](C)Cc3ccccc3)sc2c1
",2.25812,0.757043378319,3.327802284452634
"CCOc1c(CN2CCc3ncnc(OC)c3C2)c(C)nn1CC(C)C
",2.60312,0.754947741262,2.8730484567976955
"C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1
",3.3747,0.729210929231,2.9918704699786205
"Cc1cccn2c(=O)c(C(=O)Nc3ccc4c(c3)CC(=O)N4)cnc12
",1.7498200000000002,0.752223174067,2.364652102915537
"O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1C(=O)c1ccccc1
",3.1456,0.538513682903,1.9680771506664156
"O=C(NCc1cscn1)[C@@H]1CCCN1C(=O)c1ccccn1
",1.4591,0.935658063053,2.7461235434907305
"Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3nnc(C(F)(F)F)s3)c12
",4.74072,0.624882385384,2.8515390473953524
"Cc1cc(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccccc2)no1
",3.30862,0.304897119448,2.4146475469522244
"Cn1c(=O)n(C)c2cc(S(=O)(=O)c3ccccc3)c(NC(=O)c3cccc(F)c3)cc21
",3.1012,0.522480363226,2.3136183726542754
"Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4cc5sccc5n4C)CC3)C[C@H]2C)c1
",4.13772,0.563048870558,3.0242614649263166
"Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2ccccc2F)CC1
",4.97992,0.5405613840860001,2.27690594716225
"COCCN[C@H](C(=O)OC)c1ccc(Br)cc1
",1.8992,0.647837135108,2.466775872072517
"CCCc1cc(NC(=O)N2CCOC[C@H]2C2CC2)n(C)n1
",2.0153,0.927869026271,3.2074614240764303
"O=S(=O)(NC[C@@H]1CCC[NH2+]C1)c1nc2ccccc2s1
",0.5479999999999999,0.882300205935,3.8685758954885134
"O=C(NC[C@H]1C[NH+]2CCN1CC2)[C@@H]1CC(=O)N(c2ccccc2)C1
",-1.2616,0.765173399182,4.754790344532381
"Cc1nn(CCC(=O)Nc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCCC1
",3.46584,0.687350322048,2.254827663005859
"Cc1noc(C)c1CNC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",3.10934,0.901594075504,2.867002714229173
"Cc1ccc(NC(=O)N2CCC[C@@H](CO)C2)c(C)c1
",2.5396400000000003,0.8587223439180001,2.339719503558534
"CC(C)[C@H](C)[NH+](C)Cc1cc(Cl)ccn1
",1.7942,0.836397455017,4.382976779184988
"CN(C)OC(=O)Nc1cccc2ccccc12
",2.8649,0.800342893562,2.05319446645594
"O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NC1CCCCC1
",3.1155,0.8121436995,2.2008992821885567
"CC(C)[C@@H](CC[NH3+])CCc1nc(-c2ccc(F)cn2)no1
",2.1075,0.850925637534,3.570305752629233
"CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N3)C1
",4.367,0.49040308182,3.6044691421066712
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NCc2ccccc2)n1
",2.32342,0.801618510951,2.462727374125766
"COc1ccc(/C=N/NC(=O)COc2ccccc2C(C)C)cc1
",3.3477,0.615225734678,1.8958821252569853
"COC[C@@H](C)C[NH2+][C@H](C)c1cc(F)c(C)cc1F
",2.18012,0.8338428232680001,4.1683563940652935
"CCc1nc2c(N3CCC[C@]4(CCC(=O)N(C(C)C)C4)C3)ncnc2o1
",2.7976,0.835476180417,4.017942492009238
"CN(C)C(=O)CCc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
",2.5665,0.828561967109,2.1411448171100265
"C=CCN(Cc1cccc(OC)c1)Cc1[nH]cc[nH+]1
",2.0256,0.775847436137,3.4467468456224197
"CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
",5.231,0.652110346912,3.4468692884436907
"Cc1csc([C@@H](C)NC(=O)NCCCc2c(C)noc2C)n1
",3.04936,0.7919336637309999,2.9281174747643735
"CCN(CCC1OCCCO1)c1cccc(C)c1
",2.9744200000000003,0.792643965952,2.4010473786546367
"CCc1nn(C)cc1C/[NH+]=C(/N)NC1CCCCC1
",-0.1999,0.5380649209839999,3.457713046088621
"CCOC(=O)C1=C(C)C(C(=O)NCCc2ccc(Br)s2)=N[C@H]1C
",2.892,0.7424023437080001,3.3235087779591264
"CCOCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N(C)Cc2ccncn2)[C@@H]3C1=O
",0.2535,0.5161569223529999,5.162317829012299
"Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H](C)C(=O)[O-])cc1
",1.32872,0.84227731401,2.764901812721501
"C[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cc2c(cc1Cl)OCCO2
",2.1589,0.916448324239,3.2386425753667387
"CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1
",4.236280000000002,0.56373911932,2.371612934371628
"Cc1c(C(=O)Nc2cc3c(cc2Cl)OCCO3)cnn1C(C)C
",3.44932,0.91287177038,2.392583522973835
"COc1cccc(Sc2cc(C)c(N)cn2)c1
",3.13202,0.891477551076,2.256057927994401
"O=C(NC1CCCCCC1)C1CN(C(=O)c2cnccn2)C1
",1.3876,0.865236094876,2.222206873670274
"CCOc1ccc(N[C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)cc1Cl
",3.0451,0.867148514562,4.166521389004808
"CCn1c(=O)oc2cc(S(=O)(=O)N3CCCCC[C@H]3c3c(Cl)cnn3C)ccc21
",3.3073,0.611933458459,3.2042791035516967
"Nc1nccnc1C(=O)OCCOc1ccccc1F
",1.4337,0.663548907708,2.0958153905331383
"COc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N=C2Nc3ccccc3N21
",2.8741,0.857578325542,2.8469167599672205
"O=C(Nc1ccc(Br)cc1O)[C@H]1C[C@H]1[N+](=O)[O-]
",1.7584,0.508984833421,3.2167542054323297
"C[C@@H](Cn1ccnc1)NS(=O)(=O)c1ccc(F)cc1
",1.3892,0.911113994306,2.5668486762726133
"CC(C)[C@H](C)S(=O)(=O)CC(=O)N[C@H](C)C(C)C
",1.6064,0.798480475099,3.4295905169469023
"O=C(c1cc(F)cc(F)c1)c1ccc(F)c(Cl)c1
",3.9883,0.727907353739,1.8937545154738604
"C[C@@H]1C[C@H](NC(=O)c2cccc(-n3cccn3)c2)CN1c1ccccc1
",3.2695,0.775633469376,2.929336247010723
"CCC(CC)Oc1ccc(N2CCC[C@H]([NH3+])C2)cc1
",2.4647,0.8856705586429999,3.258659706751569
"Cc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)cc1C
",5.20864,0.300251979572,2.3330526975945847
"CC(C)(C)[C@H](NC(=O)C=C1CCSCC1)c1ccc(F)cc1
",4.4825,0.7954247445020001,3.3538322288627365
"CC[C@@H](CCO)CNC(=O)c1ccc(-n2cccn2)cc1
",2.0107,0.822429558779,2.609690537505374
"O=[S@@](Cc1cccc2ccccc12)Cc1nccn1CC(F)(F)F
",4.0475,0.6691201247380001,3.0750743364478383
"O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1ccc2c(c1)OCO2
",3.9926,0.457058495473,2.3747055480639516
"O=C(C#Cc1ccccc1)NCc1ccc(F)cc1
",2.4936,0.817643759046,1.990695377090951
"CCc1n[nH]c2c1C(=O)CCC2
",1.4911,0.6897510423379999,2.8199379414983348
"Cc1cccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)c1
",3.32752,0.5450529263,2.2982053792408528
"CC(=O)N1CC[C@@H]1c1cc(NCCn2nccc2C)nc(C)[nH+]1
",1.11444,0.90826413797,4.043518820224552
"CCc1ccc(C(=O)/C(=C(/[S-])NC2CCOCC2)[n+]2cccc(C)c2)cc1
",3.16942,0.355542870818,3.0874224653345252
"CCc1ccc(CN(C)C(=O)C(=O)Nc2cc(Cl)ccc2F)cc1
",3.6386,0.835093785696,2.0234006361578505
"N#C[C@@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1
",4.71218,0.625106233198,2.360729185946166
"O=C(c1cc(-c2ccc(Cl)s2)on1)N1CCc2ccccc2C1
",4.255,0.669369687663,2.324389600757989
"Cc1ccc(C)c(-n2ncc([C@@H](C)[NH2+][C@@H](C)CS(C)(=O)=O)c2C)c1
",1.85506,0.8700860693670001,3.9450939643710896
"O=C1CN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c2ccccc2N1
",1.6458,0.714371988933,2.6957220050561754
"CCOc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(Cc2cccnc2)C3)cc1
",2.4729,0.866743559867,2.9047461925050992
"CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2o1
",1.4228,0.5229856895180001,2.7983008606234474
"CCC[C@@H](C)CC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",3.0126,0.865021000586,3.1599604113768827
"COc1cc([C@@H]2CC(=O)OC3=c4ccccc4=[NH+]C(=O)[C@@H]32)ccc1OCc1ccc(F)cc1
",1.1088,0.60246052345,3.8980842401921465
"CCNC(=O)C1CCN(C(=O)N[C@H](CC(C)C)c2ccccc2)CC1
",3.3315,0.8155154606199999,2.486833427975121
"CC(=O)N1CCN(c2cc(C)[nH+]c([C@H]3CCCN3C(=O)COC(C)C)c2)CC1
",1.5661200000000002,0.7736116675560001,3.700100556410424
"Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)oc2c1[C@@H](O)CC(C)(C)C2
",3.75432,0.6323089978859999,3.0580242165982625
"CCOC(=O)c1sc2ncnc(NC[C@](C)(O)c3ccco3)c2c1C
",3.08902,0.643089502976,3.279484197205891
"NS(=O)(=O)c1cccc(NC(=O)COc2ncnc3sc4c(c23)CCC4)c1
",1.8449,0.673034970644,2.3892184693305296
"COc1ccc([N+](=O)[O-])cc1C(=O)NC1CCC(O)CC1
",1.6367,0.654435915316,2.0433881827663867
"C[NH+]1CCN(c2ccc(CNc3cccc[nH+]3)cn2)CC1
",-0.1575,0.846942144904,4.339052305295692
"COCc1noc(-c2ccc(NC[C@@H]3CCCCO3)[nH+]c2)n1
",1.6781,0.881005938574,3.8873367239641023
"OCc1cccc(C[C@@H]2CC[NH+](Cc3ccc(OC(F)F)cc3)C2)c1
",2.4278,0.805796262313,3.955899896557714
"CC[C@@]1(c2cccc(Cl)c2)C[NH+]=C(N)N1
",-0.0562,0.67944263103,4.168272453459538
"Clc1cccc(C[NH2+]CCOc2ccccn2)c1Cl
",2.5308,0.831008111331,3.1337985938741677
"O=C([O-])[C@@H](Cc1cccc(F)c1)[C@H]1CCCCC[C@@H]1O
",1.6755,0.85991710558,3.578543915252132
"C[NH+]1CCN(c2ccccc2NC(=O)NC[C@@]2(C)CCCS2)CC1
",1.4285,0.778611794551,4.169480356514728
"CC[C@H](C#N)OC(=O)c1csc2c1CC[C@H](C)C2
",3.3318800000000004,0.7715876886480001,3.5324473171422177
"CCCn1c(-c2nc(C(=O)NCc3cccn3C)cs2)cc2ccccc21
",4.4433,0.515846422042,2.507308802074707
"C[NH+](C)C1(C(=O)N2CCC(c3nc4ccccc4o3)CC2)CCC1
",1.601,0.939253142131,3.2104074646235023
"COc1ccccc1CNC(=O)[C@@H](C)S(=O)(=O)c1ccccc1Cl
",2.8272,0.8458509880930001,2.465560350433853
"CN(CC(=O)N/N=C/c1cccs1)S(=O)(=O)c1ccccc1
",1.5189,0.647124981202,2.188592587955988
"O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",2.6172,0.6992010279780001,2.8534226296924654
"C[NH2+]CC1CCC(c2cc(CN(C)C(=O)C[C@H]3C=CCC3)n(C)n2)CC1
",2.2018,0.761198826232,4.023259795310255
"O=C(c1ccccc1F)c1ccccc1CN1CCC2(CC1)OCCO2
",3.3956,0.7726997484739999,2.7335382283992136
"Cc1cnc(C[NH+](Cc2c(O)ccc3ccccc23)C2CCCC2)o1
",3.36952,0.7360636656849999,3.9025671627335137
"C[C@H](Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)C(=O)NC1CCCCC1
",1.8389,0.780824236355,2.516145669136062
"COc1cc(OC)cc(C2(O)CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(F)cc3)CC2)c1
",3.4566,0.818814401415,3.1172568276809085
"Clc1ccc(-c2noc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1
",4.453,0.537406129555,2.3983476926072527
"CCOc1ccc(C(=O)NCC(=O)N(C)[C@@H](C)c2ccccc2Cl)cc1
",3.6881,0.781587200033,2.3917806373060966
"O=C(c1cc2c(s1)CCCC2)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F
",3.8532,0.8524434249289999,3.2530761154092853
"CCCC(=O)[C@]1(C(=O)OCC)CCC[C@@H]1C
",2.7251,0.531874460439,3.4774952573752
"C=CCn1c(=O)oc2cc(NC(=O)Nc3ccc(F)cc3)ccc21
",3.5636,0.701996396987,2.14724683113934
"CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)s1
",5.04098,0.6160863478490001,3.605011209310932
"O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
",3.8294,0.706229996963,1.905921006201126
"CCc1c(C(=O)O[C@H](C)c2nc(C)no2)cnn1C(C)(C)C
",2.80992,0.8024339357699999,3.2775414215872107
"CCc1nc2sc([C@H](c3cccs3)[NH+]3C[C@@H](C)C[C@H](C)C3)c([O-])n2n1
",2.1385,0.7616917966269999,5.106501798383723
"C[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)c1n[nH]c2ccccc12
",2.5539,0.582631717751,2.626657015655047
"COc1ccc(CCCN(C)C(=O)c2ncccc2C(F)(F)F)cc1
",3.8138,0.769461729472,2.182271971962596
"O=C(C1CC[NH+](Cc2cnn3c2NCCC3)CC1)N(Cc1ccccc1)C1CC1
",1.6848,0.7903220119259999,3.7045456455031265
"CC(C)C(=O)NC(=S)NNC(=O)COc1ccccc1
",0.7433,0.573504608275,1.9841006904963336
"O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccccc1
",4.0077,0.7583929733399999,1.9408108582886625
"OCC(CO)(Cc1csc2ccccc12)c1ccccc1
",3.3664,0.743568642573,2.461811085753734
"CCCCc1nnc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)n1N
",2.732,0.586146351754,2.7098316791051817
"C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1
",1.85982,0.863124073217,2.8106997054716363
"C/C=C(/C)C(=O)Nc1ccc(-c2nccs2)cc1
",3.7148,0.828557457313,2.2496308106072997
"CC(C)(C)OC(=O)N1CCC[C@@H](CCNC(=O)c2ccnc(F)c2)C1
",2.9877,0.838173226929,2.745944273651185
"Cc1ccc([C@H](C)Nc2nc(Cl)ncc2Br)cc1F
",4.51312,0.795947150448,2.783351126869912
"C=CCN(CCc1ccccc1)C(=O)c1cc(C#N)cs1
",3.49068,0.748835741511,2.4494213127398616
"C[C@H]1CCc2c(C(=O)N3CCN(c4nccs4)CC3)csc2C1
",3.2918,0.8219581148559999,2.943374876040149
"Cc1cc(OC(F)F)c(C(=O)Nc2ccccc2OC(F)F)s1
",4.51162,0.746588623008,2.369082630116692
"CCN(CC)C(=O)NCc1cc(Cl)ccc1OC
",2.9,0.886471739417,1.9056735107642844
"Cc1cccc(COc2ccc(NC(=O)[C@@H]3CCC(=O)O3)c(C)c2)c1
",3.52654,0.8269602150480001,2.5504563656008763
"C[C@@H](SCc1nc(N)nc(Nc2ccc(F)cc2)n1)C(=O)NC1CCCCC1
",3.4071,0.6361768033990001,2.8290406155820222
"CCOC(=O)c1cccc(NC(=O)N2C[C@H](C)Oc3ccccc32)c1
",3.6827,0.841943444509,2.530178575785058
"OC(c1ccncc1)(c1ccc(F)cc1)c1ccc(F)cc1
",3.644,0.7792870108740001,2.0766310494944484
"COCCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12
",-0.308,0.517014308619,2.2597113706069685
"Cc1ccccc1CCCSCc1nnc(C)n1C
",3.29794,0.744772518777,2.3007053537809288
"CC[NH+](CC(=O)Nc1c(C)cccc1C(C)C)Cc1cccs1
",3.22342,0.789910194922,3.65352938235473
"CC(C)c1noc(C[NH+]2CCCC[C@H]2C(=O)[O-])n1
",-1.1197,0.77349776441,5.015949163296064
"COc1ccccc1CC(=O)N1CCC[C@H]1c1cccc(F)c1
",3.7405,0.8355441276719999,2.337019766970116
"C[C@H](CS(C)(=O)=O)N(C)S(=O)(=O)c1cc(F)c(F)cc1F
",1.1575,0.760449337641,3.0370160672586413
"O=C(Nc1ccc(F)cc1F)C1=C(Cl)c2ccccc2S1(=O)=O
",3.2982,0.883084182691,2.4998826301166908
"CCc1ccc(S(=O)(=O)N2CCC(N3CCO[C@H](C)C3)CC2)cc1
",2.1228,0.836031972331,2.6336528432351685
"COc1ccccc1[C@H](NC(=O)N[C@@H](C)CSC)c1ccccc1
",3.8353,0.777254186408,2.8596405141448447
"CC(C)C[NH+]1CCC(NC(=O)[C@H]2CCCN(C(N)=O)C2)CC1
",-0.4034,0.6847915191189999,4.052826932519737
"OCc1ccn2c1[C@H](O)CC2
",0.4175,0.626863437707,3.6784954667699377
"CCOC[C@H]1CCN(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)C1
",2.3963,0.874377843551,3.0768210504038684
"CC(C)[NH+](C)CC(=O)N(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1
",1.8171,0.8400022374160001,4.346372263041118
"O=C(C[C@H](O)c1cccc(F)c1)N1CC(Oc2ccccc2Cl)C1
",3.1924,0.888219456262,2.642069973646461
"COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCC[NH+]5CCCC[C@H]5C)CC4)c23)cc1
",2.0833,0.537754095878,4.046953899640988
"Cc1nnc(-c2cccc(N3CCC([NH2+]Cc4cnn(C)c4)CC3)c2)s1
",1.97942,0.750926696074,3.3477521615284376
"C[C@H](c1cccnc1)N(C)Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1
",3.8378,0.48559877323,2.8533283049291533
"Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)o1
",3.58992,0.772606870405,2.0043286487134804
"CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
",2.001,0.743805111865,3.5052034300911235
"Cc1nn2ccccc2c1C(=O)NCC1CC1
",1.78252,0.8779723052580001,2.2607944664559407
"COc1ccc(-c2nc(-c3cn(-c4cccc(Cl)c4)nn3)no2)cc1
",3.6463,0.542256340378,2.226249550191396
"CC1(C)C(=O)N([C@H](C(N)=S)C2CCCCC2)S1(=O)=O
",1.172,0.8016252978049999,3.7758397067515688
"COc1cccc(CNC(=O)c2cnc([C@H]3CCCO3)s2)c1O
",2.6388,0.875471755819,2.9561945921449415
"COc1ccc(CNC(=O)Cc2nnc(-c3cnccn3)o2)cc1
",1.3941,0.7379027347429999,2.232031485308699
"C[C@@H]1CCc2c(C(=O)Nc3ccc4c(c3)NC(=O)CS4)csc2C1
",4.1694,0.814035669853,3.026709119056536
"C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(C(=O)N2CCCCC2)CC1
",-0.3059,0.6155191338229999,3.9209409005025937
"Cc1ccc(S(=O)(=O)NCc2ccc(-n3cncn3)cc2)cc1F
",2.19332,0.770515517851,2.1112610845330053
"C=CC[C@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
",1.7721,0.451398724682,3.3118671757676355
"C[C@H](O)CN1CCN(C(=O)CCc2ccccc2F)CC1
",1.2833,0.899828837537,2.402809794350224
"CCSc1cncc(N2CC[C@@H](CN3CCOCC3)C2)n1
",1.7471,0.777867692552,3.0797682794408576
"CCSC[C@@H](C)N(C)C(=O)NCc1cc(C)on1
",2.26602,0.8637736841320001,3.2812597841954183
"CCC(=O)N[C@H]1CCCN(c2cc(C)c([N+](=O)[O-])cn2)C1
",1.79322,0.6796790056630001,2.8290986807414478
"Cc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(N)=O)c(F)c2)cc1
",2.89102,0.934837561032,2.3792534409254493
"CCS(=O)(=O)CCNC(=O)c1cn(C)nc1C(C)(C)C
",0.8821,0.8886476568080001,2.5765581030837463
"COC(=O)[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S
",4.4555,0.409813873514,2.703861538254463
"CNc1ncccc1C(=O)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
",2.3501,0.816676472854,2.728706157056616
"O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1
",3.6078,0.347291616889,3.2157849066014883
"COCCCNC(=O)[C@H](C)N1CCN(C(=O)c2ccc(F)nc2)CC1
",0.5197,0.583391263797,2.6232160653377594
"C[C@H]1CCCC[NH+]1CCCNCc1cnc(N(C)C)s1
",1.1461,0.750089141683,4.592418099497204
"Fc1c(CBr)ccc2ccccc12
",3.8738,0.640956176635,1.972634344603421
"Cc1cccc(C[NH+]2CCC[C@@]3(CCN(C(=O)c4ccnc(Cl)c4)C3)C2)c1
",2.75462,0.8216215720350001,4.513456687221291
"C[C@H](CO)[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1
",0.8015,0.6316816007630001,3.9815556607578513
"Cc1cccc(OCC(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)c1
",2.43462,0.907729868215,2.4624650329898263
"CCn1nc(C)cc1-c1nc(-c2ccc(N3CCCCC3)cc2)no1
",3.91872,0.697915699493,2.2978398557762207
"C[C@H]1CN(C(=O)c2cnc3ccccc3n2)CCO1
",1.4907,0.783933853354,2.567300825632687
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1C[C@@H](C)S[C@H](C)C1
",1.64052,0.637368866496,4.2324109608274325
"COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1I
",4.3402,0.636617213293,3.4797160797557036
"O[C@@H](Cc1nc2ccccc2[nH]1)c1ccncc1
",2.234,0.738243800863,2.6089922269548147
"N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(F)cc3)ccc2[C@@H]1c1ccccc1Cl
",4.68168,0.427814021845,2.842320772740484
"O=C(N/N=C\c1cccc(Cl)c1)c1ccc(NC(=O)c2ccccc2)cc1
",4.3562,0.490535726983,1.76794726361317
"Cc1cc(NCC[NH+]2CCc3ccccc3C2)c2ccccc2[nH+]1
",2.01542,0.760908381868,4.555271086176981
"CS(=O)(=O)c1ccc(CN2CCCC[C@@H]2c2ccc(F)cc2)cc1
",3.9564,0.811338218747,2.3394200378053043
"CCCC(=O)C1(C(=O)OC)CC[NH2+]CC1
",-0.1278,0.5401470982509999,4.087006664770144
"Cc1ccc(C[C@@H](C)NC(=O)c2ccccc2C)s1
",3.72594,0.8776550449349999,2.3612933787399584
"CCN1CC2(CCC1=O)CCN(C(=O)c1cnc[nH]c1=O)CC2
",0.6346,0.882422545376,3.1642007137156782
"Cc1cc(Oc2ccnc(C(=O)[O-])c2)cc(C)c1Cl
",2.5076400000000003,0.862926773115,2.630639771926884
"COc1ccc2c(c1)CCCN2C(=O)CNc1cccc(C#N)c1
",2.95818,0.931161182071,2.16074517857196
"CC(C)CN1C[C@H](OCc2ccccc2F)CN(C(=O)C2=NN(C)C(=O)CC2)CC1=O
",1.6459,0.690235471303,3.258262230693491
"COC(=O)[C@@]1(NC(=O)c2cc3ccccc3c(Cl)n2)CCOC1
",1.9501,0.6892912876330001,3.033467459277807
"CN(Cc1ccsc1)C(=O)Nc1ccc(F)cc1F
",3.6902,0.8893777511059999,2.089859393451949
"COC(=O)CCCN1CC[NH+](CC2CCC(C)(C)CC2)CC1
",1.3565,0.760340587385,3.6698764589237296
"C[C@@H](C[C@@H](O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1)c1ccccc1
",3.1445,0.896357901843,3.560569992483633
"N#CCCCC[S@@](=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
",3.48138,0.70060882501,3.2129429587037546
"CC(C)n1ncc2cc(NC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cnc21
",1.8673,0.874894052324,2.9813085001974056
"O=C(CSc1nncs1)N[C@H]1CCCc2ccccc21
",2.824,0.8766393187389999,2.7533346420604694
"CCN(c1ccccc1C)S(=O)(=O)c1cccc(Cl)c1Cl
",4.51702,0.782143360476,2.0820751993795383
"Nc1c(NNC(=O)c2ccccn2)ncnc1N1CCc2ccccc21
",1.9049,0.62224032978,2.4313353599090046
"COc1ccc2[nH]cc([C@H](C)[NH2+]C3CCC(NS(C)(=O)=O)CC3)c2c1
",1.6613,0.7325089251029999,3.717447933469628
"COc1cc2c(cc1OC)CN(C(=O)c1c(C)nn(-c3ccccc3)c1C)CC2
",3.70484,0.66146346773,2.194203945911468
"CCOc1ccccc1[C@@H](O)[C@@H]1CCc2cccnc21
",3.2437,0.911343763605,3.0546844822977075
"COc1ccccc1C(C)(C)[NH2+]Cc1ncc(-c2ccccc2Cl)o1
",4.0023,0.6993555817199999,2.9365236088743654
"Cc1ccc(CC(=O)Nc2nnc(-c3ccno3)o2)cc1
",2.21422,0.79113824037,2.3635374413653345
"Cc1ccc(OCCOC(=O)c2n[nH]c(=O)c3ccccc23)cc1
",2.46732,0.575412341644,1.9639190916154377
"CC(C)c1ocnc1C[S@](=O)Cc1csc(-c2ccsc2)n1
",4.4319,0.629990483046,3.7213055489852365
"CCSC[C@H](C)N(C)C(=O)c1ccc2c([O-])n(CC)c(=S)nc2c1
",3.07289,0.728523391035,3.6931368216549383
"COc1ccc(OC[C@@H]2CCCN(C(=O)c3cc(Cc4cccc(F)c4)no3)C2)cc1
",4.3443,0.540799265657,2.76186215913714
"C[C@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc(=O)n(C)c1
",2.8719,0.868071914401,2.543429282444645
"CN(C)C(=O)c1ccnc(N2CC=C(c3c[nH]c4ncccc34)CC2)c1
",2.9534,0.7836444527240001,2.667142720232892
"C[C@H](CCCO)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
",1.0341,0.5829543440820001,2.5654705664800748
"CO/N=C/c1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1
",2.9754,0.670925913492,2.807422957796801
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cn2ccc3cccnc32)CC1
",3.0899,0.523375820951,2.605207951002121
"COC(=O)CNC(=O)[C@H](C)N1CCc2c(F)ccc(F)c2C1
",1.0006,0.8547817298199999,2.85920104349073
"O=C(Nc1ccc2c(c1)CCO2)c1cccc(N2C(=O)CCC2=O)c1
",2.5272,0.8727198149400001,2.124049313099718
"COc1ccc(N(C(=O)COc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl
",4.1495,0.539882317949,2.053707698256685
"CN(C)c1ccc(C(=O)N2CCC(Oc3cccnc3)CC2)cc1
",2.8312,0.86106678531,2.0555705966321582
"C[C@H](O)[C@@H]1CCC[NH+](Cc2csc3ccccc23)C1
",2.077,0.885065847751,4.544605854594004
"CC[NH+](CC(C)(C)C[NH3+])[C@H]1CCCOCC1
",-0.2716,0.6936272517800001,5.3199995832818505
"NC(=S)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CCO1
",1.8325,0.851200720384,2.90329567920578
"CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O
",3.1766,0.6030377295430001,2.201185653847224
"C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1
",3.2152,0.692692681018,3.253488077734648
"O=C(C1CCC1)N1C[C@@H]2C[NH+](Cc3ccccc3)C[C@H]2C12CCOCC2
",1.509,0.9003594313079999,5.043995989671131
"CC[C@H](C(=O)N[C@@H](C)CS(=O)(=O)CC)c1ccccc1
",2.1196,0.841433103079,2.922860609618663
"CSc1ccc(O[C@H](C)C(=O)N2CCC(CC(N)=O)CC2)cc1
",2.2898,0.8105547646019999,2.6259911612008846
"CC/[NH+]=C(/NC[C@@H]1C[NH+](C)CCN1C)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",-1.8818,0.382318690705,5.186020892916664
"COc1ccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccn(C)n3)nc2c1
",2.8642,0.68358438053,2.968051944998404
"CCc1cccc(C(=O)N[C@H](CC(N)=O)C2CCOCC2)c1O
",1.355,0.7441742189470001,2.9288173631239616
"Cc1nc(CCNC(=O)c2ccccc2Br)cs1
",3.18652,0.924289939934,1.9631484576661224
"CS(=O)(=O)[N-]c1ccccc1C=O
",1.4639,0.6973334097339999,3.5474239258330025
"CC[C@@H](C(=O)Nc1c(C)cccc1C)n1c(C)cc(C)nc1=O
",3.06678,0.932053863789,2.7235150523299168
"CC[C@@H](CS)C[NH+](C)Cc1cccc(C)c1
",1.96572,0.702379358697,4.293389093771362
"CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)S(=O)(=O)c1ccc(Cl)cc1
",2.8333,0.631610152628,2.239611094958521
"CO[C@H](C(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C)c1ccccc1
",3.04608,0.6773254774779999,3.1709476924642743
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCCOc1cccnc1
",3.03792,0.681431522066,2.1456743130997182
"Nc1cc(-c2cncc(Oc3ccccc3)c2)ncn1
",2.9131,0.7801761660780001,2.176772118729117
"COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)cc1
",2.8409,0.518125689151,3.2534506688540947
"CCC(CC)(NC(=O)CN1CCCCCC1=O)C(=O)[O-]
",-0.1861,0.755439246258,2.9083747697504134
"COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4C)S3)[C@H](c3ccco3)C2)cc1
",4.77452,0.5130771159699999,3.3105480620889067
"CC(=O)NC(C)(C)c1noc(-c2cccc(Oc3ccncc3)c2)n1
",3.2951,0.7542584516930001,2.474569112666352
"C[C@@H](OC[C@@H]1CCCO1)C(=O)Nc1ccccc1C(F)(F)F
",3.228,0.8926882960410001,2.8522261789801853
"Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@H](C(C)(C)C)C3)c1
",4.93222,0.704613461947,2.8336539893758665
"O=C1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc3c2N1CCC3
",4.5051,0.613337140501,2.279849857448552
"COc1ccccc1N(C[C@@H]1C=c2cc(C)ccc2=[NH+]C1=O)C(=O)C(C)C
",0.32992,0.849731714798,3.9172191866035337
"Cc1ccc(N2CCCC2=O)c(C(=O)NC[C@@](C)(O)c2cc(C)oc2C)c1
",2.96916,0.8394080084860001,3.1262614651898115
"[NH3+]C[C@H]1CC[C@H](C(=O)NCCc2cccs2)O1
",0.1963,0.808707048475,3.7551060585481584
"CCC(=O)NCC(=O)N(C)C[C@H]1CCCO1
",0.15,0.74729172236,2.663988958855104
"COc1ccc(-c2nc3cc(C)ccc3n2C)cc1OCCCC#N
",4.2399,0.606776094715,2.2288915395352547
"O=C(NCCc1cn2ccccc2n1)N1CC[C@H]([NH+]2CCCC2)C1
",0.3394,0.8696164894600001,4.1156830038367875
"Cc1cc(NC(=O)c2cc3c(C)nn(C)c3s2)ccc1C(=O)N(C)C
",3.20574,0.771707883887,2.3167634533712125
"C=CCN(CC(=O)[O-])C(=O)C[NH3+]
",-3.0072,0.466184711395,4.29307307505548
"CC(C)(C)C(=O)/C=C1/SCC(=O)N1Cc1cc(-c2ccccc2)no1
",3.8736,0.753132850389,2.6586523350777402
"O=C(NCc1ccc(-n2cccn2)cc1)N[C@@H]1CCS(=O)(=O)C1
",0.8586,0.880625111134,2.714518368368717
"O=C(CNc1cc(F)ccc1Cl)N1CCNC1=O
",1.4428,0.883400548882,2.258848656761147
"CCOc1ccccc1/C=N/NC(N)=O
",1.0875,0.579896186901,1.930148503419304
"C[C@H](C(=O)N1CCOCC1)N1CC[NH+](Cc2coc3ccccc23)CC1
",0.3806,0.8775525231100001,3.8199839773870683
"Cc1c(NC(=O)C[NH2+][C@@H](C2CCCC2)C(F)(F)F)cccc1[N+](=O)[O-]
",2.52622,0.60251165287,3.6290436736118377
"CCc1ccc(O)c(NC(=O)Cn2nc3n(c2=O)CCCCC3)c1
",1.6779,0.841600701754,2.3696690030850416
"COC(=O)c1ccc(C[NH+](C)[C@H](C)C2CC2)nc1
",0.6814,0.794357379924,4.054812516514272
"Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[nH]n23)c1
",3.43224,0.486153123372,2.4354011587779443
"COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Br)cc2)o1
",5.0026,0.39659801353,2.1485253423521566
"O=C1NCCN1[C@H]1CCC[NH+](Cc2ccc(F)cc2C(F)(F)F)C1
",1.4169999999999998,0.8065916147910001,4.35022480535846
"Cc1ccccc1-n1nnnc1SCC#CCOC(=O)c1ccc(F)cc1
",3.06232,0.379252838966,2.452261464796603
"CC(C)(C)NC(=O)Nc1nnc(SCC(=O)N2CCCC2)s1
",2.1726,0.648223317467,2.3082222222561146
"COc1ccc(C[NH2+]Cc2cn(C)nc2C)cc1
",1.00072,0.867167314793,3.1131394078923678
"Cc1cc(Br)ccc1NC(=O)CS(=O)(=O)[C@@H](C)[C@H](C)O
",1.88012,0.841084635398,3.176251142163042
"COC(OC)[C@@H](C)[NH2+][C@H](C)c1ccc(C)c(F)c1
",1.7659200000000002,0.793030775571,4.076417932526832
"CN(C)C[C@@H]1CCC[NH+]1CC1(CS)CCCC1
",1.0855,0.709516837984,5.0862642806831655
"C[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccccc1
",3.6368,0.78298600916,2.4493391487249614
"CCn1c(C2CCN(C(=O)c3cc(C(F)(F)F)n[nH]3)CC2)nn(C)c1=O
",1.3634,0.890766946566,2.890910529550334
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H](C)Oc2ccccc2)C1
",2.8329,0.787337757543,3.641020004563872
"O=Cc1cc(Br)ccc1OCC(=O)Nc1nnc(-c2ccccc2)s1
",3.7976,0.597671756613,2.140976236176643
"CCN(CCC#N)C(=O)Cn1nnc(-c2ccsc2)n1
",1.16378,0.8063806216410001,2.685554661788199
"CCOc1ccccc1CNC(=O)[C@H]1Cc2ccccc2N1C(C)=O
",2.6793,0.908047362547,2.483253765384191
"C[C@@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
",3.4526,0.797054914621,2.547746315474664
"CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(OC)c4)cc3C2=O)CC1
",3.1644,0.69056687717,2.227198365497374
"Cc1cccc(CN2CCn3nc(CCC(=O)[O-])cc3C2)c1
",0.88982,0.834850076406,2.7898310494944494
"C[NH2+]CCc1cn(Cc2nc(C)cs2)c2ccccc12
",2.19022,0.76867566411,3.1319142038795014
"Cc1cc(NC(=O)[C@](C)(N)C(F)(F)F)ncc1Br
",2.37072,0.877348592781,3.327394751091875
"C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S2)C[C@@H](C)O1
",4.3451,0.674930859047,3.029925669814384
"C[C@@H](Cc1ccco1)NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
",2.1191,0.806984783079,2.9288008427855488
"C=CCNC(=O)c1cccc2c1N[C@H](c1cccs1)[C@H]1CC=C[C@@H]21
",4.4904,0.772613803946,3.646162901872693
"O=C(C[C@H](O)c1ccccc1)N1CCO[C@@H](c2cccs2)C1
",2.7717,0.937731468234,3.126032594490905
"CN(C)C(=O)c1ccc(Cl)c(NCc2ccccc2C#N)c1
",3.52558,0.917416726716,2.033755135244764
"CC(C)CNC(=O)c1cccc(CN2CCOC[C@@H]2C2CC2)c1
",2.6832,0.8735179092380001,2.679996453360649
"CSc1cccc(NC(=O)[C@H](C)[NH+](C)Cc2nc3ccccc3n2C)c1
",2.3371,0.6567328564289999,3.697747222552846
"COc1ccc(-c2noc([C@@H]3C[C@H](NCc4ccc(N(C)C)cc4)C[NH+]3C)n2)cc1
",1.9291,0.626415666407,3.9677960958649234
"C[C@@H]1CCCCN1C(=O)c1cccc(-c2nc(-c3ccc(F)cc3)no2)c1
",4.5573,0.6527314191920001,2.5100219321656643
"O=C(C[NH+]1CCNCC1)Nc1ccncc1
",-1.4918,0.616946422479,3.781824089096287
"O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCC[C@@H]1C1CCCC1
",3.4297,0.920055091521,2.882432797986299
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC[C@H]([NH+]2CCCC2)C1
",1.2777,0.51954126265,3.9535706575180734
"CN(CCCN1CCOCC1)[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O
",0.3513,0.813632640096,4.593659965703361
"Nn1c([S-])nnc1-c1cccc([N+](=O)[O-])c1
",0.4729,0.359177323462,3.0333628110126667
"Cc1noc(CCN[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)n1
",2.48794,0.647864256356,2.805066054746753
"C[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc(-n2cnnn2)cc1
",0.7457,0.741785733108,4.0172097682263495
"[NH3+]C[C@@H]1CCC[C@@H]1Nc1ccc(Cl)c(Br)c1
",2.925,0.8775915129940001,3.7319255972678658
"CC[C@H](C)CN(C)S(=O)(=O)c1ccc(OC)c(N)c1
",1.944,0.815795028292,2.610533552905414
"Cc1noc(C)c1[C@H](C)[NH2+][C@H](C)C1(C)CC1
",2.1044400000000003,0.852536163422,4.522500981883248
"C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@@H](O)C1
",1.1289,0.8075872878679999,3.2417198662242384
"COc1ccccc1CNC(=O)c1ccc2cnccc2n1
",2.5684,0.800906136831,1.9586209533406027
"CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1F
",0.6591,0.339719354059,2.7077461805027636
"COc1cc(OC)c(C2=CCN(C(=O)COc3ccccc3F)CC2)c(OC)c1
",3.5462,0.6934830357100001,2.3337343399077177
"O=C(Cc1ccccc1NC(=O)c1cc2cccn2cn1)NC1CCCCC1
",3.5780000000000003,0.697098177743,2.4205154245876166
"COc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)NCC2
",1.9986,0.885477583426,1.992801365862928
"COc1ccc(C2=NN=C[C@@H]2C[NH+](C)Cc2nnc(C)o2)c(F)c1
",0.64532,0.857631566181,4.605300468895977
"COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CC[NH+](Cc3cccc(C)n3)C2)cc1
",3.17152,0.6003248650649999,3.924862128037783
"CC[C@H]1CN(C(C)=O)CC[C@H]1[NH2+][C@@H](C)C(=O)N(C(C)C)C(C)C
",1.2307,0.807588964817,4.376724376351012
"O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1
",-1.5344,0.745736425068,3.2162281203020937
"O=C(COc1ccc(F)cc1F)N(Cc1ccc(Cl)cc1)C1CC1
",4.1882,0.75003299413,1.9543829762058635
"O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccncc2)[nH]c1=O
",3.1355,0.8818488235709999,3.658148685750779
"CCc1cccc(C)c1N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
",4.69192,0.542628177412,2.4665644166985885
"CC(C)CC[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc(N2CCCC2=O)cc1
",3.4730000000000003,0.7200944005230001,3.076922076514036
"O=C(NC[C@@H](CCO)c1ccccc1)c1cnn(-c2ccccc2)n1
",2.1633,0.6951252955570001,2.7177783323857803
"Cn1c[nH+]cc1COc1c(F)cc(C(=O)[O-])cc1F
",0.0599,0.808756999801,4.021706931690198
"CS(=O)(=O)c1ccccc1NC(=O)c1ccc(Oc2ccccc2)cc1
",4.1347,0.707572119038,1.7232935227276958
"CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccccc2)c(-c2nccn2C)s1)c1ccccc1
",4.4166,0.421939391057,2.8403106327132885
"NC(=O)[C@H](NC(=O)c1cccs1)c1cccc(Br)c1
",2.467,0.897611044505,2.542309634182628
"CC[C@H](C)C[NH2+][C@H]1CCN(C(=O)C(C)C)C1
",0.8528,0.754342322899,4.371666992616701
"N/C(N[C@@H]1CCOc2ccccc21)=[NH+]\CCC(=O)NC1CCCC1
",-0.056,0.4629987288620001,3.497981369414872
"Cc1c(C(=O)NCCc2n[nH]c(=S)n2C)nnn1-c1cccc2cccnc12
",1.88751,0.503939241384,2.6811983138934306
"Cc1cc2c(cc1C)O[C@@H](C(=O)Nc1ccc(Br)cn1)C2
",3.40314,0.887846969312,2.75131513985218
"Nc1ccc2nc(-c3cc(I)ccc3Cl)oc2c1
",4.335,0.490733324452,2.291163842281508
"CCN([C@@H](C)COC)[C@H]1CCC[C@H]([NH3+])C1
",0.8963,0.751133581879,4.382475470773967
"CCc1cccc2c([C@H](CC(=O)N3CCOCC3)c3ccc(OC)cc3OC)c[nH]c12
",4.1283,0.5982269085490001,2.9061894884370534
"Cc1nccn1-c1ccccc1C[NH3+]
",0.92262,0.7592797148389999,2.863571739538292
"Cc1ccc(F)c(S(=O)(=O)N2CCC[C@@H]2c2ccncc2)c1
",3.05492,0.8630710525409999,2.6113839963443297
"CCn1nc(C)cc1NC(=O)c1cccc(OC)c1OC
",2.48092,0.917247344379,2.092162453323416
"Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1
",3.17549,0.704153535505,2.246936276470338
"CCOC(=O)NC(=O)c1ccc2ccccc2n1
",2.1211,0.881464111045,1.9078670097023218
"O=S(=O)(NCCSC1CCCC1)c1ccccc1Br
",3.4032,0.771578160869,2.3170848409604154
"COCC[NH+](C)CCN1CC2(CC[NH+]([C@@H]3CCOC3)CC2)OC1=O
",-2.1939,0.584975146619,6.074495739303826
"C[NH+](C)CCN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])s1
",1.4432,0.621599397799,3.099626551819988
"CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1cc2c(cc1Br)OCCO2
",3.8454,0.7738668008509999,2.3516767715546205
"CC[C@@H]1CCC[C@H]([C@H]([NH2+]C)c2sccc2C)C1
",3.50722,0.825196699328,4.315675608294658
"CCO[C@H](C)c1nc(COc2ccccc2CO)cs1
",3.3119,0.835596293268,2.7804544938411606
"COc1ccccc1C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
",3.16412,0.681307277828,1.6790385806443702
"Cc1cc(C)n(CCN(C(=O)c2ccc(Br)s2)c2nc3ccccc3s2)n1
",5.28064,0.39205083815,2.504308779020839
"N#Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1
",3.83758,0.901601234944,1.809662394878062
"COc1cccc(F)c1C(=O)NCC1(C)COC1
",1.6006,0.894070988398,2.3162430555052596
"C=C(C)CN(CC)C(=O)C[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C
",-1.5458,0.628922070298,5.25353170074785
"CCONC(=O)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
",3.4138,0.68121027163,3.3571941093126094
"O=C(Nc1ccccc1I)c1csc2c1CCCC2
",4.4838,0.728410472,2.2168911812867567
"O=C(NCc1csc(-c2ccccc2)n1)N[C@@H]1CCC[C@@H]1CO
",2.7703,0.784017316316,2.9512778133778674
"C[C@H](CNC(=O)Nc1ccc(F)c(C#N)c1)c1nc(-c2ccccc2)no1
",3.67258,0.698372425808,2.762866994795342
"C[C@H](S[C@H](C)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)[C@@H](C)O
",4.2151,0.686550696211,3.6028175910640963
"Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)Nc2nccs2)n1C
",3.27832,0.6141564857240001,2.7344298576803165
"CCC[C@H]1C[C@@H]1[NH2+][C@@H]1CCN(C[C@@H]2CCCO2)C[C@@H]1C
",1.6278,0.808459545338,4.792418322447835
"CC(C)N(Cc1ccc(F)cc1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",4.3523,0.7496140001980001,2.646705745086148
"CCc1nn2c(CNC(=O)CC3CCCC3)c(C)nc2s1
",2.85812,0.916924224627,2.600166697355247
"CCN(c1ccc(F)cc1C[NH2+]C(C)C)C1CC1
",2.2862,0.823542372904,3.344701454249371
"Cc1cccc([C@@H](C)[NH2+]Cc2cccc(NC(=O)N(C)C)c2)c1C
",3.22154,0.8572088089569999,3.3580330777065805
"CCCn1c(C[NH2+]Cc2sccc2CC)nc2ccccc21
",3.3338,0.699986763459,3.205627203340604
"O=C(Cc1ccc[nH]1)N1CCCC[C@H]1c1ncon1
",1.694,0.91818001883,3.429194322136184
"Cc1nc2ccccc2nc1S[C@@H](C)C(=O)N1CCC(C(N)=O)CC1
",2.14272,0.8490252153669999,2.7399252961069904
"O=C(CCn1cncn1)Nc1ccccc1Oc1ccccc1
",3.0992,0.749913311354,1.923521899670668
"Cc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1O
",2.75692,0.8988506727750001,2.031019888963528
"NS(=O)(=O)c1ccc(N/C([S-])=N/c2ccc(OCc3ccccc3)cc2)cc1
",3.5595,0.357954386875,2.463876006201124
"C/C(=N/NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)n[nH]1)c1cccc(O)c1
",4.82372,0.270838769611,2.312278130418361
"O=C1C[C@H](C(=O)N2CCCc3ccccc32)CN1Cc1ccco1
",2.6075,0.869415193689,2.6953237869972893
"COc1cc(Cl)c(C)cc1N/C([O-])=C(\C#N)C(=O)[C@@H]1CCC[C@H](C)C1
",3.5598,0.480205457032,3.742726819634636
"C[NH2+][C@]1(CO)CCC[C@@H](Sc2nc3ccccc3s2)C1
",2.2553,0.912648440368,4.229795622881261
"C/C(=N\NC(=O)c1ccccc1O)c1cccc(/C(C)=N/NC(=O)c2ccccc2O)n1
",2.8008,0.349203381776,2.5201694347036305
"COc1c(Cl)cc(Cl)cc1C[NH+]1CCC[C@H](CNC(=O)C(C)C)C1
",2.5691,0.802139221587,4.201195100734727
"CCc1ccc(CN(C)C(=O)[C@H](NC(C)=O)C(C)C)cc1
",2.3681,0.8748103668709999,2.369344218824056
"CS(=O)(=O)N1CCC(NC(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)CC1
",1.9837,0.901393925276,2.9311136737395214
"Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)Nc2ccccn2)n1
",4.12452,0.515561986666,2.1152645595302744
"COc1cccc(C[C@H]([NH2+]C(C)C)c2ccc(F)cn2)c1
",2.4849,0.886249675855,3.4386640316383605
"COc1cccc(F)c1[C@H](Cl)Cc1ccccn1
",3.7519,0.762814266565,2.6578080896714558
"Cc1noc(C)c1[C@@H](C)[NH2+][C@@H]1CCO[C@H](C(C)C)C1
",2.11944,0.912325666106,4.68444295518572
"Cc1ccccc1[C@H]1CCCN1C(=O)[C@@H]1CCCO1
",2.83752,0.811324510589,2.808584387122373
"CCn1nc(C)cc1C(=O)NCc1ccc[nH+]c1N1CCOCC1
",0.7921199999999999,0.894064372684,3.293519091615435
"O=C1OC(c2cccs2)=N/C1=C\c1cc2ccccc2o1
",3.8388,0.5162200908300001,2.528448831350284
"CNC(=O)c1ccc(N[C@H](C)c2ccc(C(F)(F)F)cc2)[nH+]n1
",2.4472,0.906820056058,3.6324582285085767
"O=C1[C@H]2CCCCN2C(=O)CN1C1CCS(=O)(=O)CC1
",-0.2131,0.693475590333,3.0568905696075017
"CCOc1cc(C)c(C[NH+]2CC[C@@]3(CN(C)C(=O)O3)C2)cc1C(C)C
",2.12652,0.890637763243,4.89485062633995
"O=C(CCn1cnc2ccccc21)N1CC[NH+]2CCCC[C@H]2C1
",0.706,0.922397720325,4.175703591725945
"COC(=O)[C@@H]1[NH+]=c2cccc(Cl)c2=C1NC(=O)C[NH+]1CCN(c2ccccc2F)CC1
",-2.636,0.462524121797,4.650730550745532
"O=C(C[C@@H](c1ccccc1)n1cccc1)N1CCc2ccccc21
",4.0569,0.686387212027,2.6628255823849987
"CC(=O)c1ccccc1NC(=O)[C@@H](C)Nc1ccccc1C
",3.63672,0.8066125954610001,2.182138912343192
"CC[C@@H](NC(=O)c1cccc(Br)c1C)c1ccncc1
",4.03362,0.884599142256,2.490751009167939
"COc1ccc(CCC(=O)Nc2cnc(-c3ccccc3)nc2)cc1OC
",3.7321,0.672493869517,1.9168875002995611
"Nc1ccc(F)cc1OCc1ccc(O)cc1
",2.6925,0.7977580760490001,1.7704386972251704
"CC(=O)Nc1cc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)ccc1F
",0.128,0.728939152048,3.852717093404533
"N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@H]1c1ccco1
",3.07778,0.801127360158,3.5456584611845936
"CC(C)(Nc1cccc(F)c1C#N)C(C)(C)C(=O)[O-]
",1.66398,0.903392909276,3.0918159764915503
"Cc1nsnc1COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
",3.08422,0.695767854013,2.356721093288849
"COc1ccc([C@H]2NN=C(c3c[nH]c4ccccc34)[C@@H]2O)cc1
",2.5860000000000003,0.6946330156110001,3.2733806836419315
"COc1cc(NC(=O)CNc2cc(Cl)ccc2Cl)cc(OC)c1
",4.0612,0.7903874656450001,1.8938688595122937
"C[C@H]1CCC[C@H](OCc2cccc(NC(=O)[C@H](C)[NH+](C)C)c2)C1
",2.2534,0.8463493348029999,3.82645745327409
"CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)S[C@@H](C)C3)s1
",4.1026,0.286495520507,3.1941718094867912
"O=C(Nc1cn[nH]c1)C(=O)Nc1ccccc1-n1cccn1
",1.1726,0.6387743129810001,2.3845654244944487
"Cc1nc(C[C@](C)(N)c2cc(F)c(Cl)cc2Cl)sc1C
",4.62244,0.795604786732,3.250213060795557
"O=C1CCCC[C@H]1[C@H]1CCCCN1S(=O)(=O)c1cn[nH]c1
",1.7122,0.928120745615,3.3721930500440087
"O=C(CSCCCc1cccc2ccccc12)N[C@H]1CCCCNC1=O
",3.2905,0.722904738237,2.7327730462129782
"COc1ccc(CNC(=O)C(=O)NCc2ccccn2)cc1
",1.0228,0.819160339718,1.8116772033406008
"C[C@H](CCc1ccccc1F)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.7203,0.857843466951,4.571040897858671
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)c1c[nH]c2nccc(Cl)c12
",1.0133,0.7985414870090001,4.521691248337058
"C[C@@H](Nc1snc(Cl)c1C#N)[C@@H](O)c1ccc(F)cc1
",3.34128,0.891607980443,3.5076627075207596
"C[C@@H]1CCc2cc(-c3nnc(SCC(=O)Nc4sccc4C(N)=O)o3)sc2C1
",3.8141,0.5532109852179999,3.2046538848127915
"Cc1ccc([C@H](C)NC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1F
",2.74762,0.874143342959,3.3200066737900062
"C[C@@H]1C[NH+](Cc2cc(C[NH3+])co2)C[C@H]1C
",-0.3078,0.731103617759,5.8114955154487244
"CCN(C(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)c1cccc2ccccc12
",4.3146,0.741983806194,4.035105656379649
"CCSCCC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1
",3.0814,0.7634121002259999,2.118210632044317
"C[C@H](SCc1ccc(C(C)(C)C)cc1)C(=O)NC(C)(C)C
",4.5205,0.847007510594,2.54511480323964
"CCc1ccc(O[C@@H](C)C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1
",3.43224,0.823130505967,2.5170807269803834
"COc1ccc(C(=O)Nc2ccc(Oc3cccc(C#N)c3)cc2)cc1[N+](=O)[O-]
",4.51968,0.46813470224,2.000410137281076
"Cc1cc(C)c(NC(=O)c2cn(CC(=O)N(C)C)nn2)c(Cl)n1
",1.28384,0.858717204564,2.57216632384232
"C[C@@H](CCCN1C(=O)c2ccccc2C1=O)[NH2+][C@@H]1CCC[C@@H]1C
",2.2033,0.820691639331,3.954154672209
"C[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)NCc1cccs1
",2.553,0.719987111022,2.6012348715648947
"Cc1cc(S[C@@H]2CCC[C@@H](C)C2)c([C@H](C)[NH3+])cc1F
",4.1078199999999985,0.854006558673,4.097863961102879
"CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O
",3.50362,0.441717299745,2.3861623645263443
"C#CCN1CCN(C(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1
",-0.045,0.7780665575489999,4.2366691207585285
"Cc1cc(N2CCOCC2)ccc1NC(=O)CC1CCCCC1
",3.74052,0.893286503085,1.982598326360748
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC[C@@H](C)CC1(C)OCCO1
",3.74482,0.761768513024,3.3757197210164884
"CCCc1c(N)nnn1Cc1nc(C)c(C)s1
",1.93444,0.906345475603,2.9467068437063504
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3ccn(-c4ccccc4)n3)C2)cc1
",3.8991,0.684764597978,2.929331722810808
"Cc1ccc([C@@H]2CCCN2C(=O)CSc2nnnn2C)cc1C
",2.28274,0.805906240275,2.7260381101653817
"CC[C@@](C)(C(=O)[O-])n1nnnc1-c1ccc(Br)c(F)c1
",1.1168,0.842175366038,3.5558778406697713
"COc1cccc(/C=C(/C#N)c2ccc(Br)cc2)c1O[C@@H](C)C(=O)[O-]
",3.03908,0.542925154021,3.1011422669622224
"Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)c(Cl)c1
",3.56352,0.655595171345,3.843102510915175
"COc1cc(/C=C(/CCl)C(C)C)ccc1OC(F)F
",4.5748,0.6828239800079999,2.5896950973706705
"Cc1ccc(NC(=O)NCc2cccc(C[NH+](C)C)c2)s1
",2.02272,0.7812143215289999,3.1348261497672407
"CC(C)NC(=O)c1ccc(NCC(=O)Nc2ccc(CC#N)cc2)cc1
",2.94148,0.7089639061599999,1.96538375711382
"COc1cccc(F)c1[C@H](C)NC(=O)NC(C)(C)c1nc(C)cs1
",3.89472,0.8306412443250001,3.080195283193401
"COCC(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)C(C)C
",2.0109,0.782369243972,3.276812245203472
"C[C@H]1c2ccccc2O[C@@H]1C(=O)N(C)CCOCC1CC1
",2.4361,0.7549019209819999,3.307578134789772
"Nc1nc(COC(=O)CCN2C(=O)c3ccccc3C2=O)nc2sc3c(c12)CCCC3
",2.8818,0.479060204384,2.530394455547082
"Cc1ccc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)o1
",3.11084,0.745256639202,2.787875690099746
"CC[NH+](CC)CC(=O)NCC(C)(C)O
",-1.2018,0.535339548334,4.078969047230599
"Cc1nn(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1Br
",2.65152,0.685056481549,2.178392718468361
"CC(C)c1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1
",3.0380000000000003,0.794807551151,1.9515621505962117
"COC(=O)c1cn([C@@H]2CCCC[C@@H]2OC(=O)c2ccc(F)cc2F)nn1
",2.6836,0.771707608861,3.2211758843020557
"CC[C@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)c1ccccc1
",2.1105,0.867153686814,2.8504252122010603
"CCCSc1cc2c(cc1Br)[C@H](O)C(=O)N2
",2.9367,0.836476378409,3.399499798015944
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)S[C@H](C)C1
",2.14842,0.922501393834,3.5499865723127213
"CC[C@@](C)([C@H](O)Cc1ccnc2ccccc12)[NH+](C)C
",1.4514,0.8738322396029999,3.90816396626202
"COc1ccccc1C(=O)Nc1cccc([S@@](C)=O)c1
",2.6849,0.937245843715,2.3578328772998063
"Cc1cccc(C(N)=O)c1NCc1ccc(F)cc1F
",2.98422,0.892567910771,1.9813440471396893
"C[C@@H](Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1
",1.7126,0.621338870034,3.854048722269869
"C[C@H](C1CC1)n1c(SCC(=O)[O-])nc2cc(Cl)c(Cl)cc21
",3.1561,0.771255935169,3.4445855577482885
"Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CC(C)C
",2.76232,0.5038570252310001,2.1150350987296083
"CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C2CCOCC2)c1
",3.5756,0.859186883133,2.22093070608792
"CCC(=O)Nc1ccc2nccnc2c1
",1.9783,0.812104844338,1.8562722959058853
"Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1
",1.3863,0.726102964161,2.3034640967000204
"C[C@@H](c1ccccn1)N(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
",2.5907,0.614061965315,2.865916044885749
"Cc1cc(C)n2c(C[NH+]3CCC(Cn4nc(C)cc4C)CC3)cnc2n1
",1.65458,0.782494108681,3.8845041256382964
"CCn1c(C[C@@H]([NH3+])[C@@H]2CCCO2)nc2ccccc21
",1.3882,0.912415398124,3.581622708800692
"Cc1ccc(NC(=O)C[C@@H]2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)cc1
",4.21962,0.450906867424,2.942421294832906
"Cc1nnc2n1CCN(Cc1cc3n(n1)CCN(C[C@@H]1CCOC1)C3)CC2
",0.69342,0.8019926097769999,3.430424417372765
"Cn1cc(C[NH2+]C[C@@H]2CCN(CC(F)(F)F)C2)c(C(C)(C)C)n1
",1.6652,0.8973159378799999,4.088439866225698
"COCCn1ccc(NC(=O)c2cnn(C(C)C)c2C)n1
",1.86762,0.887043121546,2.5171796947027283
"CNC(=O)NC(=O)[C@@H](C)Nc1cccc(NC(=O)c2ccccc2)c1
",2.1949,0.672318297632,2.3203017796234744
"CCOc1cc(C[NH+]2CCC(C)(C)C2)ccc1OCC(=O)N1CCCCC1
",2.2914,0.7966239377809999,3.6225836781120258
"CCOC(=O)NCCC(=O)N1CCC[C@H]2CCCC[C@H]21
",2.3038,0.861848558732,2.8394342938291888
"CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)n2ncnc2N1
",3.2811,0.817820282061,3.2500849112008847
"C[C@H]1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C[C@H]1n1cc[nH+]c1
",2.9788,0.662915274732,4.1032272591950765
"CN(C)C(=O)c1ccc(CSc2ccnc3ccccc23)cc1
",4.2289,0.647044271341,1.9716558568899172
"Cc1[nH]ncc1CCCNC(=O)N1CCC(C(C)C)CC1
",2.72832,0.815687430768,2.4316644809276067
"Cc1ccc([C@@H](Nc2ccccc2)C(=O)[O-])cc1
",1.89812,0.893040097766,2.5480189493999603
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1F
",4.37252,0.731807314991,2.000198641094091
"CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCC[C@H](O)C3)cc2)CC1
",0.0733,0.7148605139190001,3.601286406536865
"CC(=O)NC1CC[NH+](CC[C@H]2CCC[NH+]2C)CC1
",-1.763,0.580565265921,5.858489199495157
"C[C@@H](O)c1ccc(F)cc1OC[C@H]1CSc2ccccc21
",4.1473,0.8845662186750001,3.215265357736317
"CCc1cc(CNC(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)on1
",2.157,0.7969552197759999,3.3097244287349157
"COC(=O)c1ccc(Cn2ccc([C@@H](C)O)c2)cc1
",2.3763,0.858133635445,2.6512475151695654
"COc1ccc(N[C@H]2CC[NH+]([C@@H](C)c3ccccc3)C2)cc1OC
",2.5341,0.854233293791,3.8900081765979664
"N#C[C@H]1CCC[C@H]1N[C@H]1CCC[C@@H]([NH3+])C1
",0.8213799999999999,0.716787863978,4.6204382768648795
"CC(C)=CC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F
",3.3619,0.837104774003,2.9799793990592605
"Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)cc(Br)c32)cc1
",3.67424,0.746788781205,2.161026071050756
"Cc1c(C(=O)O[C@H](C)c2ccc(C#N)cc2)c(=O)oc2ccccc12
",3.8911,0.518855168812,2.728648592810288
"O=C(NC1CC1)c1ccc(OC[C@H]2CCCN2C(=O)c2c(F)cccc2F)cc1
",3.5406,0.788016030457,2.5943436021966804
"C[NH+](C)C[C@H]1CCCN1Cc1cccc(Cl)n1
",0.8439,0.817067414793,3.85399176814453
"C[NH+](Cc1ccc(OCC(F)F)cc1)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.1587,0.868610837859,4.6094107405160125
"C#CCNC(=O)c1ccccc1NC(=O)c1[nH]nc(C2CC2)c1Cl
",2.5558,0.7282231583679999,2.6460231599027626
"Cc1cc([N+](=O)[O-])cnc1N1CCC(c2nc[nH]n2)CC1
",1.80032,0.687141722348,3.0425443896629387
"NC(=O)c1ccn(-c2ccc(NC(=O)CSCC(F)(F)F)cc2)n1
",2.2052,0.830742175969,2.4293866501438655
"COC(=O)c1cc2ccccc2cc1NC(=O)c1c[nH]c(=O)n(C)c1=O
",1.2657,0.6970866354530001,2.279367951002122
"COc1ccc([C@@H]([NH3+])c2ncn(C)n2)cc1
",0.155,0.819553870412,3.4823684693446135
"COc1cccc(/C=C/C(=O)NNC(=O)[C@H](C)Oc2ccccc2F)c1
",2.4624,0.6139823911110001,2.5285768174957703
"CC(C)CCC[C@@H](C)NC(=O)[C@](C)(N)C(F)(F)F
",2.5971,0.775557667218,3.4178787017576004
"Cc1ccccc1[C@H]1CCCC[C@H](O)C1
",3.40362,0.6811345263240001,2.610662727306634
"O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
",4.3425,0.38739579017,2.0975087553602894
"Cc1cc2c(cc1C)O[C@@H](C(=O)N1CSC[C@H]1C(=O)N(C)C)C2
",1.59664,0.831512570404,3.460613158629629
"C[C@@H](Cc1ccsc1)NC(=O)c1ccc(F)c(S(=O)(=O)N(C)C)c1
",2.4985,0.848613052971,2.694070786151981
"CC(C)Cc1nc(CNC(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)no1
",1.615,0.867920392112,3.7728466147883086
"COCc1cc(NC(=O)N(C[C@H](O)c2ccc(F)cc2)C2CC2)ncn1
",2.492,0.791248684211,2.9929445730279087
"C[NH2+]CCCNC(=O)N1CCCCCC1
",0.1553,0.659937451964,3.0096279309684952
"O=C(c1ccc(CN2CCSCC2)cc1)c1cccc(F)c1
",3.6055,0.783771384206,1.972674799494449
"Cc1cc(NC(=O)c2ccc(C#N)cc2)c2ccccc2n1
",3.6672,0.760685892202,1.8212574231208232
"C[C@H]1CCC[NH+](CC(=O)NC2CCN(C(=O)c3ccoc3)CC2)C1
",0.3152,0.852272328902,4.186061564705537
"C[C@H](OCC(F)(F)F)C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
",2.9477,0.8778351690389999,2.6551305362008844
"CCO[C@H]1C[C@@H](NC(=O)N2CCOC(C)(C)C2)C12CCCC2
",2.5446,0.869734740659,4.141525088487186
"O=C(C[NH+](Cc1cccc(C(F)(F)F)c1)C[C@@H]1CCCO1)N1CCCC1
",1.8917,0.8339237693889999,3.917328357744939
"CC(C)C[C@H](C)OCCC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1
",3.2766,0.749242565625,3.272806736123318
"c1ccc(Nc2cnc([C@H]3CCCN(c4ncccn4)C3)cn2)nc1
",2.7892,0.781310609495,3.003332153249848
"CCN(C[C@H](C)C#N)C(=O)Nc1ccn(Cc2ccccc2)n1
",2.94488,0.882817467606,2.7982276959641967
"N#Cc1ccnc(N2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)c1
",3.919680000000001,0.79417343145,2.2503650150924592
"CCn1nc(C(=O)N2CCN(Cc3ccccc3F)CC2)c(=O)c2cc(Cl)ccc21
",3.1669,0.631086694591,2.274328150385248
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cn[nH]n1
",1.3227,0.720861244164,3.0535993342778074
"O=C([O-])c1cc(SCc2csc(-c3ccsc3)n2)ccn1
",2.9224,0.665867775239,2.956586369486395
"C[C@H](Cc1cccs1)NC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",4.0994,0.822992873811,3.368321428407567
"Cc1ccc(S[C@@H](C)C(=O)N[C@H](C)c2ccccc2)cc1
",4.35302,0.7965488319230001,2.424200559822367
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)(C)CC(C)C
",2.9563,0.807152995493,2.2908089826500686
"C[C@@H](O)CNC(=O)NCCC[NH+]1CCN(c2ncccn2)CC1
",-1.7484,0.474100951363,4.0387813054316535
"C[NH+](C)Cc1cccc(NC(=O)N(CC2CCCCC2)C2CC2)c1
",2.9077,0.819697964078,2.9948859714108345
"O=C(COc1ccccc1)N/N=C(/C=C/c1ccccc1)c1ccccc1
",4.2993,0.485927615705,2.024935961838022
"CCCn1c(C)nnc1CS(=O)(=O)c1ncccc1Br
",2.12792,0.820410626987,2.7021848863005267
"O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1
",4.4533,0.527196355251,3.014828920687993
"CC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F
",2.6573,0.707604310975,2.8775043472877844
"COCC[NH+](C)Cc1c(C)cc(C)c(C(C)=O)c1C
",1.47556,0.7967529801100001,3.955103091366953
"CCc1nc2ccccc2n1C1CCN(C(=O)Cc2cccs2)CC1
",4.0664,0.683026886233,2.2554592446065698
"CN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1
",3.3488,0.511279727278,2.5139843402071733
"Cc1ncncc1C(=O)N1CCCN(Cc2ncc(Cl)n2C)CC1
",1.52002,0.8489247741279999,2.5817737542162633
"O=C([O-])CSC(=S)N1CCCCC1
",0.2403,0.6363161261779999,2.9929012884703634
"Cc1cccc(C(=O)N2CC(OCc3ccc(F)cc3Cl)C2)c1
",3.82872,0.8242753982790001,2.0377368883584492
"C[C@H](Nc1ccn(Cc2ccccn2)n1)C(=O)Nc1cccc(F)c1
",2.9046,0.7182217144699999,2.652246614788309
"CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)CCC(F)(F)F)C1
",4.4836,0.757050012137,3.0506577229860703
"OCc1csc(-c2cccnc2)n1
",1.6974,0.7935543704770001,2.1482968350290683
"O=C(c1cnc([C@H]2CCCO2)s1)N1CCSC2(CCCCC2)C1
",3.8865,0.783437663327,4.111103833364588
"C[C@@H]1C[C@H](N)C[NH+](Cc2nc(-c3ccccn3)no2)C1
",-0.1164,0.840812888327,4.6239633165405
"O=C(CCc1cccnc1)NCCc1cccc(F)c1
",2.5122,0.8764360710519999,1.775485291412657
"CC(C)C(=O)N1CCC(C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)CC1
",3.2676,0.80094266658,3.1133214970380787
"CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1c1cn(C)c2ccccc12
",5.7463,0.401008983124,3.200150556765373
"COc1ccc(OCC(=O)N2CCc3cc(F)ccc3C2)cc1
",2.798,0.865266042253,1.8670271855612464
"O=C1[C@H]([NH+]2CCC[C@@H]2C[C@@H](O)c2ccccc2)CCN1CC(F)(F)F
",1.3206,0.844327685843,4.7151998136089315
"C[NH2+]C1CCC([NH+](C)CCC2CC2)CC1
",-0.1944,0.650731956147,5.595224101811189
"O=C(c1cccc2cc[nH]c12)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
",1.9762,0.906711261657,3.3562114350192527
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCc1cccc(F)c1
",3.22812,0.665251170102,2.3281310225667653
"CC(C)CCOc1ccc(NC(=O)c2ccccc2-c2cncnc2)cc1
",4.8208,0.6264113950519999,2.017156731068789
"CN(C)c1ccc(NC(=O)NNC(=O)Cc2c(F)cccc2F)cc1
",2.4262,0.743180518284,2.1156539117619264
"COc1ccc([C@H](NC(=O)c2cc(C)nc3onc(C)c23)C2CCOCC2)cc1
",3.74594,0.6875881408210001,2.9414612269169518
"CCc1nn(C)cc1NC(=O)Nc1cc(F)ccc1SCC(F)F
",4.1228,0.734794217486,2.8134663704235834
"CC[C@@]1(c2ccc(NC(=O)C(=O)NC[C@H](C)O)cc2)CCC(=O)NC1=O
",0.2065,0.45161260901,3.240953176930322
"CN(CC1=NC(=O)[C@@H]2SC=CC2=N1)C(=O)c1ccc(Br)cc1
",2.5299,0.810959393311,3.7298294057736086
"C=CCN(Cc1ncn(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
",1.4424,0.7565498719789999,3.2339043823547318
"Cc1nn(-c2ccccc2)c(C[NH+]2CCC([C@@H](C)O)CC2)c1C#N
",1.2281,0.899047736805,4.058660309298518
"C[C@@]12C[C@H](O)C(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO
",0.7524,0.573234815364,4.654348993875191
"CCCCC12CN3CCN(CC(C3)/C1=N\NC(=S)Nc1cccc(Cl)c1)C2
",3.42,0.568188222914,4.153150701569549
"O=C([C@@H]1C[C@H]1c1ccc(Br)cc1)N1CCSCC1
",3.128,0.8211968303110001,2.987733021284228
"CCc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1
",4.5022,0.676868117177,2.635904625160346
"COc1ccc(F)c(NC(=O)c2ccnc3ccccc23)c1
",3.6348,0.7816714923360001,1.7540750055384056
"CCCCNC(=O)[C@H]1CC[C@@H](C)[NH+](CC(=O)NC(=O)NC)C1
",-0.9583,0.4997878839280001,4.340217960563935
"CC1(C[NH2+][C@H]2CCCc3c2[nH]c2ccccc32)COC1
",2.1452,0.885298293719,3.905652553313449
"CC(C)CN(Cn1nc(Nc2ccccc2F)sc1=S)[C@H]1CCS(=O)(=O)C1
",3.65939,0.658399281024,3.2617256481419963
"CCOC(=O)COC(=O)c1ccn(C(C)C)n1
",1.1839,0.7316502267209999,2.2499291236465755
"Cc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccccc1
",3.1364400000000003,0.795630840152,2.1300288516922503
"Cc1cccc(C)c1-n1nnnc1SCC(=O)NC(=O)Cc1ccccc1
",2.25674,0.660390414632,2.2012973904094513
"COc1cc(C)ccc1C[NH+]1CCC(c2ncc3c(n2)CC[NH+](C)C3)CC1
",0.32692,0.8360741454839999,4.829359210272172
"CN(C[C@H](CS)c1ccccc1)c1ccccc1F
",3.9755,0.779899160014,2.671752014443877
"Cc1ccc(O)c2c1[C@H](C)C[C@H]2[NH2+][C@@H](C)CCCO
",1.97332,0.7654618574,4.526242659327732
"CO[C@@H]1C[NH2+][C@H](C(=O)N2CCN(C)C(=O)C2(C)C)C1
",-1.5837,0.697730634251,4.680762536032285
"COC(=O)[C@H](C)Nc1ccc(C(=O)N(C)C)cn1
",0.7568,0.8131391240320001,2.6023194584497347
"CC[C@](C)([C@@H]([NH2+]C)c1cc(Cl)cnc1N)N1CCOCC1
",1.0524,0.864118323625,4.283133262245601
"Cc1csc([C@H]2CCCCN2C(=O)CCc2ccccc2)n1
",4.1379199999999985,0.817039701567,2.5054233031061166
"CCC(CC)=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.0578,0.441536729144,2.7853901199951054
"O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1
",2.8187,0.679702416849,2.913947683612664
"COCC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)COC2
",1.1965,0.809256467509,2.8205318282485283
"COc1cccc(C(=O)NC(=S)Nc2cccc3ccccc23)c1
",3.9752,0.6859292647409999,1.7557451785719582
"CON(C)C(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1
",1.3145,0.8082921795129999,2.7324266163835875
"Cc1ocnc1CNC(=O)N1CCC[C@@H]1c1ccc(F)cc1
",3.16882,0.933749713967,2.9464637907434788
"Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CC(C)(C)NS(C)(=O)=O
",1.52712,0.8012737547200001,4.187662075966912
"COC(=O)c1c(NC(=O)COc2cccc(C)c2C)sc2c1CC[C@H](C)C2
",4.29384,0.745391659739,2.6506856481419963
"COCC[NH2+]C[C@@H](O)Cc1ccc(O)cc1
",-0.4946,0.571039035304,3.702159238575383
"Nc1ccc(C(=O)Nc2ccccc2SC(F)F)cc1[N+](=O)[O-]
",3.744,0.363276417765,2.195522190556252
"CC(C)CNC(=O)Nc1cccc(OCC(=O)N(C)C)c1
",1.9311,0.8465608920659999,1.91435212245646
"CC[C@H](C)[C@@H](O)[C@]1(C[NH3+])CCc2ccccc2C1
",1.8106,0.8444077330509999,4.138170490907553
"Cc1ccc([C@@H](CNc2ccc([N+](=O)[O-])c3cccnc23)N2CCOCC2)cc1
",3.93682,0.488489344774,2.8059910693636603
"O=C1N=C(NC2CCCCC2)S/C1=C\c1cn(Cc2ccccc2)nc1-c1cccnc1
",4.886,0.544263262376,2.569108463043712
"O=C([O-])c1ncoc1-c1cc(F)cc(F)c1
",0.9833,0.773086599651,2.9875414823413387
"Cc1cc(C[NH2+]C2CC2)ccc1-c1cccc([N+](=O)[O-])c1
",2.79602,0.673061984922,3.000736710393056
"CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(F)cc1F
",2.9022,0.799147316142,2.1091159534161608
"CC[C@@H]1C[NH2+][C@@H](C)CN1Cc1nc(C(C)(C)C)cs1
",1.9867,0.92427066849,4.457376302130441
"CC(C)(C)CC(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C
",2.9383,0.863331661524,2.7586778801627165
"Cc1cc(NC(=O)NCC(C)C)n(-c2nc(C)c(C)c([O-])n2)[nH+]1
",0.8577600000000001,0.884450943922,3.9304137183832633
"CC(=O)Nc1ccc(N2C[C@H](C(=O)N3CCC(C)CC3)CC2=O)cc1
",2.2564,0.917106162732,2.4892347466564413
"C[C@H]1CN(CCNC(=O)c2ccc[nH]c2=O)C[C@H](C)O1
",0.2139,0.8467354498199999,3.0186334118164657
"CO/N=C/c1ccc(/C([O-])=N/S(=O)(=O)c2cc(C)ccc2C)cc1
",1.77954,0.472469541841,2.8701390976963133
"O=C/C(=C/[O-])c1ccc2ccccc2n1
",1.1349,0.418017742117,2.8372658558343278
"O=C1CCc2cc(NC(=O)NCCc3cccc4ccccc34)ccc2N1
",4.0887,0.63210869304,2.0920790290239992
"C[C@@H]1CN(S(=O)(=O)N(C)C)C[C@@H](C)O1
",-0.098,0.675603493267,3.1342100153039785
"Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C(=O)N4CCOCC4)CC3)c2)no1
",1.30452,0.7422763948100001,2.3319019928835982
"O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)N1CCc2ccccc21
",4.3206,0.316605098034,2.124256177747819
"Cc1cnc([C@@H](C)[NH2+]C(C)C)s1
",1.48432,0.7666808537049999,4.428829247711811
"CCOc1ccc([C@H]2C(C(C)=O)=C(C)NC3=C2C(=O)CCC3)cc1OC
",3.6508,0.850194304587,2.8073537142291727
"CS(=O)(=O)N1CCC[C@H](NC(=O)CCCc2cc(F)ccc2F)C1
",1.8277,0.8473604218709999,2.6648715392450413
"CC1CCN(C(=O)NC2(C[NH3+])CCCCC2)CC1
",1.3727,0.776291004487,3.002755697485127
"C1CC([NH2+][C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)C1
",-0.0032,0.676189202332,5.928046253649626
"CC[C@@H]([NH2+][C@@H](C)CO)c1cc(C)ccc1OC
",1.3989200000000002,0.794928391979,3.96022343620156
"CC(C)(C)[C@@](O)(Cn1cncn1)[C@H]1O[C@H]1c1ccc(Cl)cc1
",2.8488,0.873142647415,3.886394568382346
"CC(C)c1ccc(-c2noc(CCC(=O)N3CCO[C@H](C)C3)n2)cc1
",3.0399,0.825145747207,2.6865270048208116
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
",1.35962,0.539471271126,3.657401180116162
"O=S1(=O)C[C@H]([NH2+]Cc2ccc(Cl)cc2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1
",1.9217,0.751923404879,3.9263331879060495
"CCN(CC(C)(C)O)C(=O)CNC(=O)c1ccccc1F
",1.1749,0.838142632016,2.230183455597004
"O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1CCCC1
",2.4765,0.6895774799009999,2.2373579609921315
"Cc1cc(C(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1-c1ccc(OC(F)F)cc1
",3.20864,0.582275222026,2.476576164124777
"CSC[C@@H](C)[NH2+]Cc1ccc2c(c1)=C(C)[C@@H](C)[NH+]=2
",-1.2256,0.7234095795409999,5.575663317142217
"O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",1.5531,0.651187717475,2.0998054219846183
"CCOCCN(C)C(=O)C(=O)N1CC[C@H](C)c2ccccc21
",2.0217,0.634582118939,3.0691189880052328
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1cccc(Cl)c1
",3.82754,0.8754916797139999,2.6394353698072996
"Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4)[C@H]3C2=O)cc1C
",2.8887400000000003,0.7761347812839999,3.15951144515016
"O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1
",0.1842,0.895093063803,2.6738282298130667
"C(#Cc1ccccc1)C[NH2+]CCCN1CCOCC1
",0.3238,0.623496419459,3.1231072431196587
"C[C@@H]1CN(CC(N)=O)CC[C@@H]1[NH3+]
",-1.5759999999999998,0.559206394757,4.112289741019678
"COc1ccc(OC)c(-n2c(C)c(C)n3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)c1
",1.92264,0.473680330956,3.263731897394008
"Nc1cccc(CN(C(=O)N2CCCCC2)C2CC2)c1
",2.8391,0.854839499482,2.1811076982254463
"COC(=O)c1cscc1[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])s1
",1.66222,0.7561828761339999,4.013373683131999
"CCCC(=O)Nc1nc(-c2ccc([N-]S(C)(=O)=O)cc2)cs1
",3.5135,0.852383846144,3.0376194479812093
"CC1(C)C[C@@H](Nc2ccc(Cl)c(C(=O)[O-])c2)C(C)(C)O1
",2.4615,0.930035566178,3.710302465730244
"COC(=O)[C@@H](Cl)Cc1ccc(Cl)cc1F
",2.802,0.605635826754,2.670946574338659
"CO[C@H]1CCCC[C@H]1NC(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1
",2.7062,0.827844762536,4.041055391449864
"COC[C@H](C)[NH2+][C@H](Cc1ccccc1)C1CC1
",1.606,0.7684631930339999,3.809695049913934
"CC(=O)Nc1cc(C(=O)NCCOCC(F)(F)F)ccc1C
",2.26212,0.7924380322750001,2.027511362401881
"COC(=O)c1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])nc1C
",0.5089199999999999,0.6513945406,3.5944589406447514
"O=c1[nH]c2sccc2n2cccc12
",1.8423,0.580553479323,2.869164041506801
"O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccc2c(c1)OCO2
",2.7628,0.256393904431,2.239998304432476
"CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)NCc2ccc(-n3ccnc3)cc2)O1
",1.3073,0.8103488594730001,3.2853278190222888
"Cc1cncc(NC(=O)c2ccc(-n3ccnc3)nc2)c1
",2.22302,0.799636493827,2.2793709848710098
"Cc1cc(C)cc(C[S@](=O)[C@H]2[C@@H]([NH3+])C[C@@H](C)C[C@H]2C)c1
",2.59724,0.912323926111,4.568345731820073
"CC(C)CC[NH+]1CCC(C[NH+]=C(N(C)C)N(C)C)CC1
",-1.1128,0.520306445445,4.99291066718631
"Cc1[nH]ncc1CCC[NH2+]Cc1ccc(Br)s1
",2.23832,0.791068077458,3.723270035529724
"O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)NC1CCCCCC1
",2.9063,0.502882989987,3.2140567044477057
"N/C(=N\OC(=O)c1c(Cl)cccc1Cl)c1cccnc1
",2.8657,0.406028614211,2.2801960151716583
"CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCCn1ccnn1
",2.4886,0.8024949641410001,2.266429818915391
"c1ccc2c(C[NH+]3CCC(CCN4CCOCC4)CC3)cccc2c1
",2.357,0.901389308694,3.1738235438689504
"CC(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2n1
",3.9875,0.7808234274950001,2.7634619285739888
"CCc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
",4.3083,0.517087222573,2.9850653537756724
"O=C([O-])CCCNC(=O)CN1CSCC1=O
",-1.8344,0.590092973087,3.0848264473763045
"C[C@@H](NC(=O)/C(C#N)=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1
",4.4310800000000015,0.430165847694,2.9564767239852703
"CC(C)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)c(F)c1
",2.4177,0.880449805708,2.9824237931563946
"O=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
",1.9848,0.826637844608,2.769962119253268
"CC[C@@H](NC(=O)NCc1ccc([S@@](C)=O)cc1)c1ccncc1
",2.7695,0.8499622262180001,3.0333019836507624
"CSCCCNC(=O)NCCn1c(=O)oc2ccccc21
",1.6468,0.7689387703499999,2.279914389662938
"CN(C(=O)c1ccc[n+]([O-])c1)C1CCN(C(=O)OC(C)(C)C)CC1
",1.7915,0.614109104676,2.5999606146409064
"Cc1sc2nc(SCC(=O)N[C@H](C)c3ccccc3)n(CC(C)C)c(=O)c2c1C
",4.70034,0.417359955235,2.7104601078251993
"COC(=O)[C@]1(N)CC[C@H](SCC(C)C)C1
",1.7986,0.754891609184,3.85144024072345
"COc1cccc(-c2csc(N3CC[NH+](CC(=O)Nc4ccccc4C)CC3)n2)c1
",2.47072,0.639156065058,3.1080549345949544
"CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccc(Cl)c2ncccc12
",3.1539,0.486062476795,2.4829075446626625
"CC(C)[C@H](NC(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccccn1
",1.8152,0.8590952739830001,3.377912433709064
"CC[C@@H](C)[NH2+]Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
",3.1724,0.720475234817,3.398682197314342
"COCCCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
",3.0969,0.6751864841590001,1.6220394929532294
"Cc1nc2ccc([N-]S(=O)(=O)/C=C/c3ccccc3)cc2s1
",4.61062,0.67088595567,3.182929950593349
"O=c1[nH]nc(SCCOc2ccc(Br)cc2)n1C1CC1
",2.8399,0.634293219241,2.279429965431923
"CC(C)[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1
",3.9434,0.8341895417309999,3.2511831182996067
"CN(CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C(=O)c1cccs1
",-1.4682,0.774495912249,3.5685621188699224
"CC(/C=C/c1ccco1)=N\NC1=N[C@@H]2[NH+]=c3ccccc3=C2N=[NH+]1
",-1.991,0.479411536611,4.9651328413232445
"COC(=O)[C@H](C)[C@@H](C)[NH2+]C1CCCCCC1
",1.4702,0.5904916477809999,4.163112520344788
"O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NC1CCCC1
",1.5615,0.687206895564,2.241136508551522
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OC2CCC(C(C)(C)C)CC2)C1=O
",3.9918,0.577866653721,2.98309433859443
"CSCC[C@H](C(N)=O)N1C(=O)c2ccccc2C1=O
",0.8896,0.8234492932549999,2.6611055647397333
"Cc1ccc(N2C[C@H](NS(C)(=O)=O)CC2=O)cc1C
",0.95794,0.910681445409,2.6154931909144654
"CCCc1nnc(SCC(=O)[O-])n1C[C@H]1CCCO1
",0.2516,0.683907469201,3.2692238093156707
"C[C@@H](Cc1cccs1)N(C)c1ccccc1[C@@H](C)[NH3+]
",3.1184,0.8811666466670001,3.6263442657343257
"CCCOc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1
",3.0981,0.592059998771,1.7857303979738326
"CC(C)(C)c1csc(C[C@H]2CCC[C@H](Br)C2)n1
",4.9368,0.674495153198,3.5777938837928214
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN(Cc1ccccc1F)C1CC1)C2=O
",3.8844,0.7548972054,3.8052924927463083
"O=C1[C@@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F
",1.7195,0.666390981977,5.111363467692648
"CCOC(=O)CN(C)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.9384,0.645927351586,3.8021269885209734
"O=C(CCc1nc(-c2ccco2)no1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",0.7878,0.88976863684,4.706668276686161
"CCC(CC)NC(=O)[C@H](C)N1CC[NH2+]C[C@@H]1C#N
",-0.5491199999999999,0.71841838428,4.548371386216
"CC(C)CC(=O)Nc1ccc(NCc2cc(F)ccc2F)cc1
",4.5615,0.783377239546,1.869441215281528
"Cc1ccc(C[NH+](CCCC#N)Cc2ccco2)s1
",2.5384,0.787595633568,4.2156073990592615
"C=CCNC(=O)c1ccc(Oc2nccnc2N2CCCCC2)cc1
",3.175,0.807798401536,2.239456504880541
"CCn1ccc(CNC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)n1
",2.5364,0.6907769865719999,2.2670001755343474
"C[NH+](C)[C@H](CNC(=O)Nc1ccc(-c2ccccc2)cc1)c1cccs1
",3.4224,0.602365293065,3.1380033296137886
"COc1ccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1Cl
",3.3569,0.5241252034189999,2.33718565117154
"Cc1ccc(N2C[C@H](C(=O)N(C)C[C@@H](O)C3CC3)CCC2=O)cc1C
",2.2757400000000003,0.893073758996,3.192158946331469
"C[C@](NC(=O)Nc1ccccc1Cl)(C(=O)[O-])C(F)(F)F
",1.5324,0.8965591135200002,3.205838097080026
"COc1nc2ccccc2cc1CNc1cnn(C[C@@H]2CCCO2)c1
",3.2310000000000003,0.7358575852920001,2.884473849715544
"CC(=O)NCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",0.70772,0.44373312964,2.0960389501025
"C[NH+](CC(=O)NCC(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
",1.1447,0.752395928544,4.5386485629840525
"CC(=O)c1cccc(C[NH+]2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)c1
",3.80452,0.4999279232,3.964285955718731
"O=C1N=C([N-]c2ccc(F)c(Cl)c2)/C(=C/c2ccc3nccnc3c2)S1
",5.7339,0.554778820553,3.4910073356175064
"COCCN(Cc1ccco1)C(=O)Nc1ccc(CC#N)cc1
",3.02618,0.8425969959110001,2.2208173953514554
"CC(=O)N1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)CS[C@@H]1c1ccc(Cl)cc1
",3.6513,0.726788109973,2.9645071407530867
"Cc1ccc([C@H](NCCc2nnc(-c3ccccc3)o2)C2CC2)cc1
",4.32842,0.6699647999399999,2.5942839172119125
"COc1cccc(-c2nccnc2[C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1
",2.454,0.6379233542580001,3.101709605044848
"C[C@@H]([C@@H](C)[NH2+]C[C@H](O)c1cccc(Br)c1)n1cccn1
",1.8921,0.849785200033,4.285078530636748
"CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCC[C@@H]1CO
",1.6471,0.716234241094,2.9868456048413634
"C[C@H]1CN(Cc2nc(CS(C)(=O)=O)no2)C[C@H](c2ccccc2)O1
",1.5762,0.8154112063760001,3.2025669847330804
"Cc1nc(N2CCCCC2)ncc1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1
",2.56752,0.8227781662620001,2.455005978055052
"C1COC[C@H](C[NH2+][C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)C1
",-0.1291,0.743670876309,5.712771329431531
"[NH3+]CCCOc1ccccn1
",0.0924,0.640035814582,2.984201778604921
"COC(=O)C[C@@H]1C(=O)N(CCC2=c3ccccc3=[NH+]C2)CC[C@H]1OC
",-1.6322,0.666742750409,4.410924652787399
"CC1=N[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N1C1CCCCC1
",3.0006,0.82597067698,3.4091380727115737
"CNC(=O)NC(=O)[C@@H](C)Oc1ccc(OC)cc1C[NH2+]C
",-0.3887,0.691059239632,3.3674284727280464
"Cc1nc(NCCNC(=O)Nc2ccccc2F)cc(-n2ccnc2C)n1
",2.65184,0.578516427539,2.4554714163834763
"CO[C@H](C)CC(=O)NCc1cccc(C#N)c1
",1.59948,0.8457093161660001,2.5584491944947767
"CCOc1ccc(F)c(C(=O)N[C@H](COC)c2ccco2)c1F
",3.074,0.839541506138,2.8534575073547312
"CNC(=O)c1ccc(CNC(=O)N2CCOC[C@@H]2C2CC2)cc1
",1.3666,0.890383786842,2.695915269928696
"COC(=O)c1cc(S(=O)(=O)NC[C@@H]2CC[NH+](C3CC3)C2)ccc1C
",0.12712,0.731620533032,4.083213282552908
"COCc1ccccc1CNCc1c[nH+]cn1C1CC1
",2.0733,0.841639851345,3.235867784781357
"CC[C@@H](C)[C@@H](C)N(C(=O)c1cccc2cc[nH]c12)C1CC1
",4.2071,0.842210783336,3.2951528908928154
"CSCC[C@@H](C)NC(=O)N(C1CC1)[C@@H](C)c1ccccc1F
",4.2023,0.7827116768600001,3.2154827867985976
"O=C(c1cccc(-n2cnnn2)c1)N1CCCCC[C@@H]1c1ccco1
",3.0128,0.726239196525,2.7874478621895555
"C[C@@H](CN1CCOCC1)C(=O)N1CCC(c2ccc(Nc3ncccn3)cn2)CC1
",2.2895,0.783578709213,3.0456515791820262
"Cc1nn(C)c2nc(N3CCNC(=O)[C@H]3c3cccc(F)c3)sc12
",2.15482,0.7756953370020001,3.2593870061310963
"CC[C@H](C)N(CC)C(=O)c1cccc(C[NH3+])c1
",1.6891,0.835864656419,3.1593047698167718
"O=[N+]([O-])c1ccc(N2CCC([NH2+]CCc3nc[nH]n3)CC2)cc1
",0.4878,0.607834681771,3.7296791529967943
"CCN1CC2(CCN(C(=O)C[NH+]3CCc4ccccc4C3)CC2)OC1=O
",0.4609,0.871961784843,4.479401169763917
"Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cccc(C)c2)c(=O)c3=O)cc1
",1.81224,0.6902250491159999,2.3336313380315445
"Nc1nnc(SCC(=O)N2C[C@H](CO)[C@H](CN3CCOCC3)C2)s1
",-0.3885,0.673967531373,3.4212501934680795
"Cc1ccc(-n2nc3c(cnc4ccc(C(=O)NC[C@H]5CCCO5)cc43)c2O)cc1C
",3.80494,0.5120545884969999,3.0287901798804433
"C[NH+](C)CCSCCC(=O)Nc1cccc(C#N)c1
",0.76458,0.7363296818739999,3.165418174293748
"COc1ccc(NC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)c1
",4.2934,0.844482139973,2.1018033488527
"Cc1cccc(NC(=O)N2CCC[C@@H](COCc3ccccc3)C2)c1
",4.45572,0.836779904417,2.336419217528034
"C[NH2+][C@@]1(C(=O)OC)CCC[C@@H](Sc2nccn2C)C1
",0.5598,0.836689815821,4.489435122047823
"CC[C@@H](O)[C@H]1CCCC[NH+]1Cc1c[nH]nc1-c1ccc(C)cc1
",2.09342,0.7947035170569999,4.684049411316048
"CC/[NH+]=C(/NCc1csc(C(C)C)n1)NC(C)C
",0.8106,0.556460445562,3.562902710136342
"Cc1c(F)cccc1NC(=O)C(=O)NCc1csc(C(C)(C)C)n1
",3.14302,0.8250914331929999,2.3928690170077704
"COc1cc(NC(=O)C(=O)N2CCOCC2)ccc1N1CCCCS1(=O)=O
",0.4225,0.757346059174,2.53266786467203
"CC1(C)OC([O-])=C2C1=NC(=O)C[C@@H]2c1cccc(O)c1
",1.2278,0.843144507203,3.790214390786321
"CC(=O)c1ccc[n+](Cc2ccccc2)c1
",2.225,0.565727811753,2.0895568365523456
"Cc1cc(C)cc(C(=O)Nc2cc(C)ccn2)c1
",3.25916,0.8607047305709999,1.8316394259919144
"C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1
",1.4542,0.924819568255,3.02305158339272
"CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)c1
",1.6886,0.7015364465539999,2.79200869759868
"CC(C)c1ccc(OCC(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1
",3.5226,0.804145616366,2.107688399400459
"S=c1[nH]c2cccnc2n1CCc1cscn1
",2.7930900000000003,0.7337243704440001,2.7343071972251725
"CC(C)[C@@H](C(=O)NCc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O
",3.225,0.710679398918,2.719835684748276
"Cn1c(CN2CCN(c3ncccn3)CC2)cc(=O)n(C)c1=O
",-0.8038,0.7717201161789999,2.3682055717904014
"CCn1c(CCNC(=O)[C@H]2CCO[C@@H]2C)nc2ccccc21
",2.1399,0.923617119731,3.102317621963433
"Cc1c(-c2ccccn2)nc(N)c(C#N)c1-c1ccc(-c2cc[nH]n2)o1
",3.556,0.5735401649499999,3.0941008740790457
"COc1ccc([C@@H]2OCC[C@@H]2CO)cc1Cl
",2.4185,0.8849106251809999,3.0398271357294027
"Cc1noc(C)c1[C@@H](C)C(=O)N[C@H](C)c1ccc(-c2cccnc2)cc1
",4.33434,0.713018451792,2.995003703058641
"Cn1cnnc1[C@H]1CCCN(C(=O)NCCc2cccs2)C1
",2.0083,0.942159129847,2.9279949377215004
"O=C(NCCNC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1)c1ccc(F)cc1
",3.3773,0.557974330057,2.004005903697715
"COc1ccc(F)cc1C(=O)[C@H](C#N)c1ccc(F)cn1
",2.85848,0.8054519027399999,2.840927593208292
"OC[C@@H](Cc1ccccc1)Cc1ccc(O)cc1
",2.7859,0.840968293608,2.1883960117041728
"O=C(c1ccc([N+](=O)[O-])s1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
",5.1614,0.309520917946,2.5213825446626625
"Cc1csc(CCNC(=O)NC[C@@H](O)c2ccccc2)n1
",2.0268200000000003,0.7679323430239999,2.5578228451976823
"COC(=O)c1ccc([C@@H]2NC(=O)c3oc4ccc(F)cc4c(=O)c32)cc1
",2.5515,0.714429439215,2.8026453106464544
"O=C1CCCCC[C@H]1Cc1ccc2ncccc2c1
",3.9267,0.7335760913160001,2.5446105309273914
"COc1ccc(CN2C(=O)[C@H]3Cc4ccccc4C[NH+]3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
",2.6449,0.650291196491,4.1233476227544745
"COC[C@@H](O)C[NH+]1CCC(NCc2ccc(Cl)cc2Cl)CC1
",1.1376,0.701443853122,3.976681763093709
"Cc1cc(SC2CCCCC2)ccc1NC(=O)[C@@H](C)NC(N)=O
",3.4151199999999995,0.7550368414190001,2.7019567862008844
"O=C1NC2(CCCCC2)N(C(=O)c2cccs2)C2=C1CCCC2
",3.8086,0.825032026323,3.5480157486004256
"CCOc1ccc(NC(=O)NC2CC[NH+](C[C@H]3CCOC3)CC2)cc1
",1.2906,0.7341921265889999,3.68704134608441
"CC1CC[NH+](C[C@H](O)c2c(F)cccc2F)CC1
",1.3130000000000002,0.8466599909929999,4.21299234306512
"O=C1N=C(CN2CCN(C(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)N=C2S[C@@H]3CCCCC3=C12
",1.405,0.436158385832,4.358100250324922
"[NH3+][C@@H]1CCN(CC(F)(F)F)C1=O
",-0.6085,0.603223951367,4.140766716694442
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](Oc2cccc(CC)c2)C1
",1.3778,0.8399687982899999,4.003445931399941
"CCCc1nc2cc(C(=O)[O-])ccc2n1[C@H](CO)C(C)C
",1.5417,0.8828120318610001,3.320961266250313
"CN(C)C(=O)c1ccc2oc([O-])nc2c1
",0.6032,0.696045873661,2.7659822745262432
"COc1ccccc1NC1CCN(C(=O)C(=O)Nc2ccc(C)cc2)CC1
",3.04522,0.805887134769,1.9980394483515087
"C=CCn1c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nc2ccccc21
",5.3303,0.285441303775,2.8668656079959742
"Cc1noc(C)c1[C@@H](C)C(=O)N(C)C1CCN(c2ccc(F)cc2)CC1
",3.66144,0.813516827535,2.9022998680753265
"Cc1ccc(CC(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)cc1O
",2.69762,0.909846841233,3.2787668616628367
"CNc1ccc(S(=O)(=O)N[C@@H]2CCCC2(C)C)cn1
",1.9803,0.890832675648,3.072701126869912
"CC(C)Oc1ccccc1COc1cccc(S(C)(=O)=O)c1
",3.4563,0.800293664207,1.889641642180452
"COC(=O)c1ccc(CN(C)C(=O)C[NH+]2CCS[C@H](C(C)C)C2)cc1
",1.0879,0.777181218663,4.173538859768415
"CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc4ccccc4c32)C(=O)C1
",5.5334,0.557770316585,3.4390173290834736
"Nc1cccc(N2CC3(CCCC3)C2)c1
",2.6492,0.70677787813,2.716253363247427
"O=C(CCC1CCCC1)NCc1ccc(N2CCC(CO)CC2)cc1
",3.4819,0.778549911796,2.0639138283789613
"Cc1ccc(C)c2sc(OC3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)nc12
",5.00694,0.484943654578,2.530453873586996
"O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NNC(=O)c1ccc[nH]1
",3.0580000000000003,0.409892834434,2.317958382870817
"COCCOCC[C@@H]1CCC[C@]1([NH3+])C(=O)[O-]
",-1.4298,0.575883168791,4.432492590274858
"Cc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1
",3.28492,0.735323136944,2.47307996163042
"O=C1CCCC[C@@H]1[C@@H]1CCCCN1C(=O)CC1CCCC1
",3.7071,0.772465252857,3.0089565304979833
"CCc1ccc(CNC(=O)c2cn[nH]c2-c2ccccc2)cc1
",3.5691,0.738447924681,1.8776982115501824
"C[C@H](CNC(=O)N[C@@H]1CCc2c(O)cccc21)c1cccs1
",3.5439,0.788566833617,3.183968171413982
"C[NH+]1CCC(CNc2nc3ccc(F)cc3s2)CC1
",1.7719999999999998,0.903725862251,3.499407544923119
"Cc1cc(C)c2c(c1)OCC[C@@H]2[NH2+]C[C@H]1CN2CCN1CC2
",0.69024,0.907260840459,5.012055293333515
"CCn1cnnc1CNC(=O)/C=C\c1ccc(C)o1
",1.52902,0.835116407603,2.5825258666014417
"O=C(CCCc1c[nH]c2ccccc12)N(C[C@@H]1CCCO1)c1ccncc1
",4.0978,0.661752312052,2.8305709558343035
"CC1(C)CN(C(=O)c2sccc2NC(=O)c2ccncc2)C1(C)C
",3.656,0.9004044556309999,2.82617126552848
"C[C@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2cccc(F)c2)C1=O
",3.0991,0.864015812332,3.692015705457696
"Cc1ccc(N2C(=O)C[C@H]([NH+]3CCCC3)C2=O)c(C)c1
",0.6140399999999999,0.8173903986,4.062022437739368
"CCn1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1-c1ccco1
",4.8305,0.455054258511,2.6135003591717645
"O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccn2)cc1)c1cnccn1
",1.5849,0.628451586535,3.3395315947527
"COCCSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)s1
",2.88504,0.428940917772,2.8466436076561656
"C[NH+](Cc1ccc(C[NH3+])cn1)C1CCOCC1
",-0.9828,0.7423519349969999,4.779018632351752
"Cn1c([S-])nnc1-c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1
",3.0693,0.677171635509,2.9859810557382698
"CCCOc1cccc(C(=O)NCc2ccc(N(C)C)[nH+]c2)c1
",2.2855,0.854452294553,2.9139719623229468
"O=S(=O)(NCc1ccc(Cl)cc1)c1cnn(-c2ccccn2)c1
",2.3992,0.7679542983130001,2.1625334792675392
"CC[NH2+][C@@H](C)c1cccc(Oc2ccc(SC)cc2)c1
",3.8451,0.791397446335,3.2564148177278005
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccc(Cl)cc2)o1
",2.5169,0.930476129507,2.6053609194212517
"C[C@H]1Cc2cc(-c3cc(CC(=O)N4CCCC[C@@H]4c4cccnc4)no3)ccc2O1
",4.3563,0.620323286754,3.2690817840283515
"Cc1cc(NC(=O)CSc2nnnn2-c2c(C)cccc2C)n([C@@H]2CCS(=O)(=O)C2)n1
",1.87446,0.555297265646,3.1778868806225526
"Cc1cc(N[C@@H]2C=C[C@@H](C(=O)[O-])C2)nc(C)n1
",0.19994,0.7719496602629999,4.167601739766637
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)NCC(=O)[O-]
",-2.8027,0.574562573106,5.593588271960781
"O=C(CNC(=O)c1cccs1)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",-0.7113,0.7315550260250001,3.7565444008274533
"CCn1nccc1-c1cc(C(=O)OC)n2ncc(C#N)c2n1
",1.27098,0.682778868255,2.7949245978815447
"C[NH+](CC(=O)NCCC1=c2ccccc2=[NH+]C1)[C@H]1CCCc2ccccc21
",-1.3503,0.617325551699,4.739102226892901
"NNC(=O)CC[NH2+]C1CCCCC1
",-0.7375,0.321146390067,3.876162411131487
"C[NH+]1CCN(c2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2N)CC1
",-1.4658,0.740413294383,4.231634145334105
"Cc1cc(Cl)ncc1NC(=O)C(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.66302,0.609673377312,3.4137942621108435
"Cc1ccc(CNC(=O)c2sc(NC(=O)c3ccco3)cc2C)cc1
",4.14024,0.695486226847,2.149159145169058
"CCc1nn(C)cc1NC(=O)C1(c2ccc(F)cc2F)CCOCC1
",2.9476,0.914776035368,2.8029628845282915
"CC(C)Oc1ccccc1C[NH2+]Cc1ccccc1Cl
",3.3908,0.84985699314,2.8228113419501426
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cn1
",3.2374,0.926143905044,2.9764119214139817
"COc1ccc(/C=N/c2c(-c3cccc([N+](=O)[O-])c3)nc3ccccn23)cc1
",4.6687,0.276718558808,2.421381903637021
"COc1ccc(CN2C[C@H](C(=O)Nc3ccc(CSC)cc3)CC2=O)cc1
",3.5454,0.7744050291269999,2.450551710080058
"CCC[NH+]1CC[C@H](CNc2ncnc(-n3cccn3)c2N)C1
",-0.0288,0.718059093183,4.58451720987552
"CCC(CC)[C@@H]1CC(=O)NC(=O)[C@@H]1c1ccccc1F
",3.0082,0.85083342604,3.4170962739543267
"CC(C)c1ncc(SC[C@H](O)CO)c(C(=O)[O-])n1
",-0.5912,0.693452320858,3.717771381526657
"COC(=O)[C@@H](C)[C@@H](NC(=O)Cc1cccs1)c1ccccc1
",2.9572,0.825593601373,2.84461035503681
"N#Cc1cccc(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)n1
",1.7904799999999998,0.8590709121619999,4.093883315311538
"CC(C)CC(=O)N[C@@H](C)c1ccc(Cl)s1
",3.6248,0.84033749398,2.5928577281848137
"Cc1cnc([C@@H](C)NC(=O)C(=O)Nc2ccccc2OC(C)(C)C)s1
",3.44472,0.800401497922,2.909540506191023
"COC[C@H](NC(=O)CC1(O)CCCCC1)c1ccc(F)c(F)c1
",2.8538,0.8383702140270001,2.9410149592778083
"CCOc1ccc(C[NH+](C[C@@H]2CCCCO2)C(C)C)nc1
",1.8427,0.838690474864,4.050393819274779
"Cc1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)c(C)n1Cc1ccccc1
",3.4026400000000003,0.8489092750759999,2.9315313495605264
"CC(C)(C)NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2
",5.1805,0.6935793269859999,3.3386663142030555
"CCCC(=O)N1CCC(n2nc(C(=O)OCC)cc2C2CC2)CC1
",2.9008,0.7447572612919999,2.485511104793691
"CC(=O)c1cccc(OC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
",4.07454,0.439441191702,1.9141691676263812
"C[C@@H](NC(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1ccc2c(c1)OCCO2
",3.344,0.64527292802,2.9181236975986806
"COc1ccc2c(c1)C1=NC(=S)N(CCC(=O)NCc3ccccc3Cl)C(=O)C1=N2
",3.0574,0.69147100741,2.7724541232359283
"Cc1ccc(NC(=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
",0.8973200000000001,0.722762199428,1.7953314053886196
"COC(=O)c1ccc(NC(=O)NC2CCC(C)CC2)cc1
",3.1734,0.828147633209,1.7976162410319088
"Fc1cc(Oc2ncnc3c2CCCCC3)ccc1Br
",4.4394,0.727464262095,2.3841646017574867
"Cc1ccc2nc(-c3ccc(N)c(S(=O)(=O)[O-])c3)sc2c1
",2.75802,0.575307832182,2.586188448018376
"CO[C@@H](C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
",2.3073,0.888882094383,2.2343867258728647
"[NH3+][C@H]1CCC[C@H]([NH2+]C[C@@H]2CCCOC2)C1
",-0.4705,0.6809632820199999,5.407918631272004
"NC(=O)C[C@@H]1CCCC[NH+]1C/C=C/c1ccccc1[N+](=O)[O-]
",0.9208,0.613643675058,4.349798940644751
"CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O
",3.013,0.615334295418,2.8730222042500198
"COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Br
",4.5344,0.469493601639,2.5084479722543715
"COc1ccc(-c2ncc(C(=O)N(C)CCC(C)C)s2)cc1
",3.9368,0.7826551497229999,2.202519321877803
"CC(C)OC(=O)OC1CCC([NH3+])CC1
",1.1011,0.690886237227,3.426562367068656
"C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@H]4[C@@H]3CC[C@]21C
",4.3135,0.49732982089,4.409260906605756
"COc1ccc(OCc2ccccn2)c(C[NH+]2CC[C@H]([NH+]3CCCC3)C2)c1
",0.5051,0.762055682184,4.785815776065246
"COCCN1CCN(C(=O)C(C)(C)Oc2cccc(Cl)c2)CC1=O
",1.8146,0.786888416986,2.4022397969970117
"CC1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2cccnc2)N3)CC1
",4.3287,0.734813125036,3.5128705139093928
"CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCO3)nc1
",2.6769,0.574768073661,2.476809565076888
"CCCNc1cc(C)ccc1C(=O)NCc1nc(C)cs1
",3.5118400000000003,0.8387672960279999,2.1271523557646344
"NC(=O)c1ccc(CSc2ncccc2Br)cc1
",3.2353,0.8651577453429999,1.98030411377472
"CCC[C@](C)(CO)NC(=O)NCc1ccc(F)c(C)c1
",2.48442,0.7497135649240001,2.8037470714390023
"CCNC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
",3.03878,0.783768638416,1.9644511297818728
"C=CCn1cc(C(=O)NOCC)c2ccccc21
",2.5086,0.647564171602,2.372552077575625
"CCc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
",2.9142,0.617488408187,2.3204379191361344
"CC[C@H](C)Oc1ccc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccco2)cc1
",4.0903,0.800210103015,2.808113833008303
"CSCC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
",2.9512,0.431390680918,2.6561236333335003
"COc1ccc(Cl)cc1CCNC(=O)NCc1cnc(C)s1
",3.15542,0.837591059728,2.1907298087996607
"COc1ccc(C(C)(C)CN[C@@H](C)c2ccc([S@@](C)=O)cc2)cc1
",4.061,0.7920725980679999,3.0342559398955635
"CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])CC1
",1.8696,0.40194377687,2.351664532037292
"CCn1nnc2cc(C(=O)NNC(=O)c3ccc(C)cc3O)ccc21
",1.5400200000000002,0.6330651413589999,2.2093644229898293
"O=C(Nc1ccc(-n2cncn2)nc1)c1cccc(C(F)(F)F)c1
",2.9334,0.7926052042280001,2.172827600370109
"Cc1[nH]nc(C(N)=O)c1NC(=O)Cc1cccc(Cl)c1
",1.65162,0.805039368454,2.188749361825004
"N#Cc1cccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@H]21
",5.0381800000000005,0.718549192057,3.493824931717782
"COC(=O)CCNC(=O)C(c1ccccc1)c1ccccc1
",2.4978,0.8325644401919999,1.776885994549394
"COc1ccc(C(C)=O)cc1CC(=O)N1CCc2c(F)ccc(F)c2C1
",3.3034,0.7734560387999999,2.3326910279252004
"COc1cc(C(=O)N[C@@H](CO)c2ccccc2F)cc(Cl)c1OC
",2.9597,0.829537042805,2.521349860923364
"C/C(=C\C(=O)Nc1cccc(Cl)c1)NNC(=O)c1ccccc1O
",2.8225,0.491882348021,2.144501001464185
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+]C[C@H]1CCCCO1
",2.4035,0.8722142813529999,3.6803629029410336
"COc1ccc(SCCC(=O)NC2=NCCS2)cc1
",2.3964,0.848071148578,2.332217055412629
"C[NH2+][C@H](Cc1ccccc1Br)C(C)(C)N1CCOCC1
",1.6642,0.88927221111,3.6919221630140933
"COc1cccc(OCCn2c(=O)[nH]c3ccccc3c2=O)c1
",1.7774,0.7848114671649999,1.8874733394074
"CC(C)CNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C
",1.9572,0.84510697934,4.204464725825121
"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)/C=C(/c2ccccc2)C(F)(F)F)C1
",3.1412,0.601610213237,3.4653895708799656
"CC[NH+](CC)[C@@](C)(CC)[C@H](O)Cc1cccc(C)c1
",1.99182,0.777360457755,4.1156548437245934
"COc1ncnc(NC[C@@H]2CCCC[C@H]2CO)c1[N+](=O)[O-]
",1.604,0.610901026775,3.348135631530321
"CC[C@H]1CCC[NH+]1[C@@H]1CC[C@](NC2CC2)(C(=O)OC)C1
",0.66,0.740765690253,5.239594317878673
"COc1cccc(-c2cc3n(C)c(C)c(CCC(=O)Nc4cc(C)ccc4OC)c(=O)n3n2)c1
",3.90534,0.437056888405,2.5197329952570247
"COc1ccccc1S(=O)(=O)N1CCN(C2CC2)C[C@@H]1Cc1ccccc1
",2.7752,0.761601274757,2.603913148641496
"C[C@@H](CNC(=O)NCc1cccc(C[NH+](C)C)c1)[NH+]1CCc2ccccc2C1
",0.16,0.555813008149,4.5231296665821965
"Cc1c(Cl)cccc1N[C@@H]1CS(=O)(=O)C[C@H]1O
",1.21822,0.861959914437,3.1500789545962102
"O=C(Nc1ccccc1N1CCCCCC1)N1CC[C@@](O)(C(F)(F)F)C1
",3.5980000000000003,0.814341800531,2.8896067437339163
"COc1ccc(NC(=O)[C@H](OC(=O)c2cc(Cl)c[nH]2)C(C)C)cc1
",3.4968,0.7637542269900001,2.7197904203639207
"Cc1nnc(SCC(=O)NCCc2cccc(Cl)c2Cl)n1N
",2.05812,0.611160711543,2.30306055769117
"COc1ccc([C@H](NC(=O)C(F)(F)F)c2ccccc2)cc1
",3.4631,0.918803794183,2.3135888492914884
"NC(=O)c1cc([N+](=O)[O-])cnc1Nc1cccc(C(F)(F)F)c1
",2.8511,0.657838948179,2.258370045926688
"O=C(Nc1cnc(C2CC2)nc1)N1CCO[C@@H](c2cccs2)C1
",3.0209,0.92902814663,3.1621131079574862
"Cc1ccc(NC(=O)c2cc(C3CC3)[nH]n2)c(Br)c1
",3.61032,0.8844491472700001,2.232931962392442
"O=C(C1=C([O-])C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1
",3.9633,0.551552222034,2.781163329060055
"C=C[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@@H]3[C@H]1[C@@H]4C(=O)N2C(C)(C)C
",1.1512,0.7312038671529999,5.785142337025656
"CCCCC(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
",3.3679,0.902912622841,2.1598559612631565
"COc1ccc(CCc2nnc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])C3(C)C)s2)cc1
",1.2925,0.792046939913,3.4027243036908867
"COc1ccc(C(=O)N2CCCSc3ccccc32)nn1
",2.6278,0.85049204848,2.4274680844927
"O=C(NCC[C@@H](O)c1cccc2ccccc12)Nc1ccc2c(c1)OCO2
",3.8137,0.6233202081889999,2.54589232389662
"O[C@@]12CCCC[C@@H]1C[NH+](Cc1cnc3ncccn13)CC2
",0.4392,0.860306607911,4.897262665496693
"C/C(=C\CN1CC(=O)N2CCC[C@H]2C1=O)C(=O)[O-]
",-1.4842,0.606328781128,3.6558745408673166
"C[NH+]1CCC2(CC[NH2+]C[C@H]2c2cccc(Cl)c2)CC1
",0.6856,0.768643504021,5.550252008440158
"Cc1nnc2sc(COc3ccccc3Cl)nn12
",2.72662,0.7365008835340001,2.296189390488955
"C[C@@H]([NH2+][C@H](C)c1nccs1)c1ccc(OCC2CC2)c(F)c1
",3.4566,0.829926424939,3.9108155659549246
"Cc1cccc([C@H](N)C2([NH+]3CCCCC3)CCCC2)c1
",2.37642,0.8706321219390001,4.236102951191433
"CC(C)[C@H](O)CCNC(=O)Nc1cncc2ccccc12
",2.7633,0.7868716529600001,2.6853745922641767
"O=[N+]([O-])c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
",2.5802,0.661449858377,3.5709694779348844
"COC(=O)c1cc2ccccc2cc1NC(=O)[C@H](C)OC
",2.5998,0.875450686531,2.3727628717228804
"CC(=O)NCc1ccc(-c2noc(/C=C/c3ccc(C)o3)n2)s1
",3.50602,0.756944810493,2.763762849896912
"O[C@@H](CCc1ccc2c(c1)CCO2)c1ncc(Cl)cc1Cl
",3.9895,0.892169292397,2.9522028451976823
"CNc1nc(N2CCCC2)[nH+]c2ccccc12
",1.6908,0.858640060649,3.4050924279944024
"CC(C)(C)[NH2+]CC(=O)NC[C@@H]1CCCO1
",-0.3565,0.6973264439419999,3.796272212237346
"O=C([O-])c1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccc(Cl)c2)cc1
",3.0128,0.7627689591769999,3.5945566768071355
"C=CCNC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1
",3.15572,0.626922058964,2.1632484120270874
"CC1(C)CSC[C@H](Nc2ccc(C(N)=O)c(Cl)c2)C1
",3.3825,0.8817329263339999,3.1918552688817456
"CC[NH+](C)C[C@@H]1CC[NH+](C[C@@H]2C[C@@H]2c2ccccc2)C1
",0.2295,0.7528021157170001,5.5912793304053965
"Cc1ccc(OCCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(C)c1
",3.67844,0.847040326017,2.4614470481577566
"COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C)cc(C)c21
",2.73494,0.3827031264320001,2.7668486229606817
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@](C)(O)c1ccccc1
",1.8823,0.777691671637,3.4509318033832823
"Cc1c(F)cccc1C[NH+]1C[C@H](CO)[C@H](CN2CCC[NH+](C)CC2)C1
",-1.02228,0.666849977859,5.515885976741574
"Cc1cc(C(=O)Oc2ccc3ccccc3c2)co1
",3.96042,0.49401646553,2.104890901566476
"CCCc1ccccc1O[C@H]1C[NH2+][C@H](C(=O)OC)C1
",0.8952,0.816026475209,3.9473014500594346
"Nc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
",1.6793,0.434033473895,2.3180051588937083
"C[C@H](CC(=O)N1CCCCCC1)[NH2+]C[C@@H]1CN2CCCC[C@@H]2CO1
",0.9843,0.8246804695309999,4.116156748026538
"COC(=O)c1cnn2c1ncc1c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc12
",2.7186,0.485876981851,2.5852204770767813
"Cc1cccc(N2C[C@@H](C(=O)NCCc3nnc(N)s3)CC2=O)c1C
",1.44894,0.8497775990080001,2.8334343070960024
"CC1CC[NH+](C[C@H](O)CSc2nnc(N)s2)CC1
",-0.1119,0.679869739283,4.612287727680504
"C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)C[C@H]2CCCO2)cc1
",2.1834,0.803738710507,3.235962098844558
"CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1
",3.9486,0.820555659947,2.042152027097288
"CCOC(=O)c1sc(NC(=O)c2cc3ccc(OC)cc3[nH]2)nc1C
",3.37042,0.668343839909,2.2322956317810387
"Cc1cccc(C(=O)N2CCC([C@H](NC(=O)c3cccs3)C(=O)N[C@H](C)C(C)C)CC2)c1
",3.86802,0.643953382525,3.107111310296455
"O=C(C[C@H]1CSCC[NH2+]1)N[C@@H]1CONC1=O
",-2.3985,0.548638600255,5.1562113497762265
"Cc1ccc(C(C)(C)C[NH+](C)CCS(N)(=O)=O)cc1
",0.07582,0.798271820257,3.8365135529054135
"CCc1noc(CC)c1CNC(=O)Nc1cccc(-c2nnnn2CC)c1
",2.7945,0.658296822852,2.7135115762236364
"COc1ccc([C@H]([NH2+][C@@H](C)c2ccc(OC)cc2F)C2CCOCC2)cc1
",3.6352,0.783845663514,3.656251894946366
"Cn1ncc(N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1=O
",0.2919,0.883125798087,2.816388298438646
"CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
",2.5651,0.6140542461249999,2.616007679058028
"C[C@@H](NC(=O)c1ccco1)C(=O)NCCN(C)c1ccccc1
",1.6505,0.821394882406,2.4977917196328376
"CC[C@H](CCO)NC(=O)Nc1cccc(OC(F)(F)F)c1
",2.8677,0.750848312312,2.640097298638977
"O=C(C[NH+]1CCCC1)N1CCN(Cc2cnc(-c3ccsc3)s2)CC1
",1.1945,0.8616266200499999,3.6052499887753946
"C[C@@H](c1cccs1)N(C)C(=O)C[NH+](C[C@@H]1CCCO1)[C@@H]1CCSC1
",1.8369,0.801634571066,4.801080903639223
"CC(C)n1nccc1NC(=O)NC[C@H]1Cc2ccccc2O1
",2.5892,0.909313688123,2.8076769775566657
"C[C@H]1CCN(C(=O)CCCn2ccnn2)c2cc(C(F)(F)F)ccc2S1
",3.9946,0.771626026678,3.2497736562734314
"CCN(CC(C)(C)O)C(=O)NC[C@@](C)(O)CC(=O)[O-]
",-1.3202,0.563272798448,3.7928722067515683
"COc1cccc2c1O/C(=N/O)[C@@H](C(=O)Nc1cccc(C)c1C)C2
",3.28954,0.65224146294,3.093018043359738
"COc1ccccc1-c1ccccc1C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C)CCNC1=O
",3.1353,0.839124049869,3.3732549282755144
"Cn1cc(NC(=O)N2CCCCC[C@H]2c2ccncc2)cn1
",2.9643,0.918076520555,2.7171439761830385
"C[NH+](C)C[C@](C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1
",-2.0716,0.59957230725,5.788238999043835
"O=C1[C@H]2C[C@H]2C(=O)N1Cc1ccc(Cl)cc1
",1.8449,0.738849367744,2.598374828037094
"Cc1csc(SCC(=O)N2CC[C@]3(CCCN(CC4CC4)C3=O)C2)n1
",2.79472,0.733872035987,3.6008183747650886
"CC(C)C[C@@H](C)N(C)C(=O)COc1cccc(S(C)(=O)=O)c1
",2.3619,0.771706912499,2.619882131023888
"Cc1ccc(OCC[NH+]2CCN(CC(=O)Nc3ccccc3)CC2)cc1
",1.21302,0.795320194177,2.881273416589167
"C[NH+](CC(=O)N1CCCC1)Cc1cc(-c2cccs2)[nH]n1
",0.7753,0.871622300861,3.9341845223729663
"COc1ncccc1CNc1cccc(C(F)(F)F)c1
",3.7211,0.901353313749,1.992416070116711
"CC(=O)Nc1nc(-c2cccs2)c(-c2ccccc2)s1
",4.497,0.7399391437839999,2.080542320590377
"CCOC(=O)c1cc(CC)sc1NC(=O)[C@H](C)n1cnc(C#N)n1
",2.15008,0.804584541326,3.1695533574268584
"CCOc1ccc(CN(C(=O)Cc2coc3ccc4ccccc4c23)[C@H]2CCS(=O)(=O)C2)cc1
",4.7431,0.367195790558,2.949054806984448
"O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",3.0666,0.624394206281,2.553410198469713
"CC[C@H](C)NC(=O)CN1C(=O)N=C2C(c3ccc(F)cc3)=CN=C2C1=O
",1.9391,0.878931085652,3.3994844834599416
"Nn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O
",1.2612,0.50897800095,2.099231049494449
"Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)c(C)c1
",1.26846,0.6899350195730001,3.102098117358418
"COc1ccc(C)cc1N1C[C@H](C(=O)N[C@H](C)CCC(C)C)CC1=O
",3.29742,0.809737524201,2.8550478603586185
"[NH3+][C@H](Cc1cccc(F)c1F)c1sccc1Br
",3.3145,0.882933013118,3.5349388835291453
"O=C1NCCc2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C3CC3)cc21
",2.2721,0.8207284681229999,2.8206539741044327
"Cc1cn2nc(NC[C@@H]3CCN(c4ccccc4)C3)sc2n1
",3.03762,0.794999741543,2.9287398008871808
"CN(C)C(=O)c1ccc(F)c(NC(=O)NCC(=O)N2CCCCC2)c1
",1.6615,0.873644861389,2.054927490357244
"Cc1cccnc1Nc1ncnc(Nc2cc(Cl)ccc2Cl)c1N
",4.55622,0.603730806207,2.3240255641710146
"N#Cc1cc(F)c(CO)c(F)c1
",1.32878,0.696324905457,2.4691978114078377
"Cc1ccccc1NC(=O)NNC(=O)NCCCc1c(C)noc1C
",2.56836,0.492058108546,2.2617384889238945
"C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/c1ccccc1Cl
",3.5913,0.644076459617,2.7965902676744316
"COc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
",4.2343,0.478958591134,2.7552891309331624
"COc1cccc(NC(=O)c2ccc(OCCC(C)C)cc2)c1
",4.3724,0.790396399693,1.6142633232696932
"Cc1ccn2ncc(C(=O)NCC(=O)N3CCOCC3)c2c1
",0.23132,0.90204962472,2.384125554988953
"CCCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)c3ccccc3)CC1)n2C
",3.66,0.600882625995,2.1369236153056352
"COC(=O)c1cccc(C)c1NC(=O)C1C[C@@H](C)O[C@H](C)C1
",2.92372,0.8644617412860001,2.9858974021832125
"CCOc1ccc2nc(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)[nH]c2c1
",3.9891,0.348202187098,2.642454741259403
"Cc1cc(NC(=O)[C@@H]2CCCN(C(=O)N(C)C)C2)ccc1Br
",3.08962,0.8616072939749999,2.540748735798424
"C[NH+]1CCCC[C@@H]1CN[C@@H]1CSCCC1(C)C
",1.1749,0.7996196520909999,5.4135342621408125
"Cc1cc(NC(=O)C(=O)N[C@H](C)C[NH+]2CCCCC2)no1
",-0.50498,0.6790216027689999,4.1854786339851655
"C[C@@H]1CCC[C@H](C(=O)N(CC(=O)N(C)C)c2ccccc2)C1
",2.9341,0.850075981344,2.9220720806195306
"FC(F)(F)c1ccc(-c2noc(C3CCCCC3)n2)cc1
",4.8031,0.763381515362,2.0746566973552465
"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C
",1.2998,0.5169365013270001,4.754740283515451
"CC(C)[C@H]1CCCN(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)CC1
",1.5197,0.821616746646,4.19520891346452
"COc1cccc(-c2nc(COc3c(C)ccnc3Cl)cs2)c1
",4.7545199999999985,0.597346183235,2.2992055072395683
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COCC1CC1
",0.8518,0.886496615536,2.7342820238156733
"CCN(C)c1cccc(NC(=O)C(=O)NCC2(c3ccc(F)cc3)CC2)c1
",3.0683,0.7604507412010001,2.3590958079918667
"CCc1ccccc1NC(=O)CN(C)c1cnn(C)c(=O)c1Cl
",2.071,0.912606208278,2.378876036710098
"COC(=O)[C@H](NC(=O)c1ccc(N2CCCCCC2)nc1)C(C)C
",2.3894,0.838232650483,2.4735891470104114
"C[C@@H]([C@@H](C)[NH2+]CC(=O)N1CCN(c2cnccn2)CC1)n1cccn1
",-0.4652,0.7959170572419999,4.011867204250022
"Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1C
",0.02954,0.817693214799,2.8849910094499087
"CC[C@@H](NC(=O)NC[C@H]1CCN(c2ccccc2)C1)c1nc2ccccc2[nH]1
",3.8397,0.591869120545,2.961765679715402
"COC(=O)c1c(C(F)(F)F)cnc(Cl)c1Cl
",3.1938,0.574159186406,2.636082809307055
"O=C1c2ccccc2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1
",2.2249,0.376363332515,2.158803257931174
"O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1
",2.4733,0.724254635988,2.5596906197669096
"CC[NH+](Cc1ccccc1Cl)Cn1nc(-c2ccncc2)n(C2CC2)c1=S
",3.5268900000000003,0.602293691999,3.791393468321816
"CCOc1ccc(N[C@@H](CC)c2ccccc2)cc1CO
",4.1408,0.772203539015,2.3507928451976827
"COCCN1C(=O)c2ccc(C(=O)Nc3cccc(I)c3)cc2C1=O
",2.7859,0.558536874356,2.0668242032096082
"CS(=O)(=O)CCOCCNc1ncc(Cl)cc1F
",1.3472,0.77772139339,2.503527827875745
"CCc1ccc(C2=CCN(C(=O)C(C)(C)NC(=O)OC)CC2)cc1
",2.9993,0.913546429878,2.4643943424515573
"COc1ccccc1NC(=O)C[NH2+]C[C@]1(C)CCCO1
",0.7662,0.821554702563,3.592898218537516
"CCC[NH2+][C@H]1CCC[C@@H]1Sc1cc2ccccc2[nH]1
",3.1545,0.8510498492190001,4.458891010498995
"O=[S@](Cc1nnc(Cc2ccccc2)o1)c1ccc2ccccc2c1
",4.1214,0.523594522263,2.8257118954535887
"Cc1nc(CNC(=O)N2C[C@H](C)C[C@@H](C)C2)sc1C
",2.9474400000000003,0.8972239963099999,3.150645532899672
"C[C@@H]1C[C@@H]1C(=O)N1CCN(CCN2CCCC2=O)CC1
",0.409,0.7645986952130001,2.9216336865417385
"CCCCN1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
",3.6701,0.60887069353,3.2082411787742813
"COCCN(CC(C)C)C(=O)NC[C@H]1CCCO1
",1.4794,0.759661237428,2.743583112295889
"C[C@@H]([NH2+][C@@H]1CC2(CCC2)Oc2ccccc21)c1ccc(S(N)(=O)=O)cc1
",2.4049,0.863023499634,4.267611094315197
"Cc1ccc([C@@H](C)NC(=O)NC[C@@H](C(C)C)N2CCOCC2)cc1F
",2.85112,0.822566711242,3.0076224718085496
"COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Cc1cnn(-c2ccccc2)c1
",2.7475,0.7755773011470001,3.3193747072270363
"Cc1cc(C[NH+]2CCC(NC(=O)C3CCCCC3)CC2)sc1Br
",3.06282,0.791098268268,3.681999912833973
"CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(N)=O
",1.1431,0.836251697127,2.9221103137606743
"CC(C)N(C(=O)CC1CCC(c2ccccc2)CC1)C1CCOCC1
",4.7665,0.736773797103,2.390262774638181
"CO[C@@H](C)C(=O)NNC(=O)c1ccc(F)cc1Br
",1.3841,0.836238105455,2.5666944584497347
"CNC(=O)NCC(=O)N[C@H]1CCc2ccc(F)cc21
",0.8582,0.770107365572,2.6436086182174616
"[NH3+]CC[C@H]1CCC[NH+](Cc2cc(Cl)ccn2)C1
",0.1619,0.811665896601,5.269858334843291
"Cc1cccc(C)c1NC(=O)[C@H](C)N1CCN(c2cc(Cl)ncn2)CC1
",2.89604,0.827989566856,2.6347369860942944
"Cc1cc(NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)ncc1[N+](=O)[O-]
",2.8191200000000003,0.569485027683,2.7787055562339043
"CCOC(=O)C1(C)CCN(C(=O)CCSc2ccc(F)cc2)CC1
",3.4997,0.5669864161379999,2.3398888315445525
"CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1
",3.8622,0.32430851184,2.4241960753673797
"COc1cc(C(=O)Nc2ccc(N3CCOCC3)nc2)ccc1C
",2.48752,0.933667449829,1.9354742755619263
"COc1cc(O[C@@H]2CC[C@H]([NH3+])C2)ncn1
",0.027000000000000003,0.785007384544,4.089055213889818
"CCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(C)o1
",2.74022,0.914026638385,2.8799881373528144
"Cc1cc(N2CCO[C@@H](c3ccc(F)cc3)C2)ncc1[N+](=O)[O-]
",3.01522,0.63589066788,2.8230059208162697
"OCC1CC[NH+](CCOc2ccccc2F)CC1
",0.4917,0.818043991196,3.5738139467019736
"Cc1ccc([N+](=O)[O-])cc1OC(=O)[C@H]1CC(=O)Nc2ccccc21
",2.93462,0.400899907267,2.7912901803054737
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)OCO2
",3.9745,0.756372636844,2.3266472470327777
"COc1ccc(CC[C@@H](O)c2ncc(Cl)cc2Cl)cc1
",4.0632,0.8717291327299999,2.6061982619151927
"O=C1Nc2ccccc2/C1=N\NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",3.6255,0.493503593072,2.366369299544916
"NC(=O)c1ccc(NC(=O)c2scnc2C2CC2)c(F)c1
",2.5108,0.908600214067,2.4416632490793835
"C[C@H](N[C@H](C)c1nc2ccc(Cl)cc2n1C)c1ccc(F)c(F)c1
",4.9167,0.6933354291509999,3.0070482475878717
"CC[NH+](CC)[C@H]1CCN(C(=O)NC[C@H]2CCC[NH+](C(C)C)C2)C1
",-0.6017,0.624408985919,5.483584616735628
"CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)CCC2
",2.8827,0.828082675426,2.056148874079046
"Cc1c(F)cc(N)cc1S(=O)(=O)N(C)[C@H](C)C(C)(C)C
",2.77142,0.868243421565,3.011852097080027
"C[C@@H]1c2cc(F)ccc2CCN1C(=O)c1nccn2ccnc12
",2.6279,0.691853873464,3.0742057809561287
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C3CCCC3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
",4.4974,0.5136204231629999,4.512377016886778
"COc1cccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c1
",3.0277,0.550610346435,2.233453159253566
"Nc1nc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)cs1
",4.9591,0.696728130784,2.2810335589091335
"C[NH2+][C@H](CSc1ccccc1C)c1ccc(Cl)c(OC)c1
",3.68362,0.798441715349,3.3398470824858166
"Cc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1
",4.74932,0.654785432585,2.122370007310826
"CCN(C[C@@H]1CCOC1)C(=O)Nc1cccc(-c2ccsc2)c1
",4.3054,0.85090985198,2.7784692503225834
"CC(=O)Nc1cccc(NC(=O)[C@H](C)c2ccc3ccccc3c2)c1
",4.5404,0.7043515395700001,2.2758344804437804
"Cc1cc(-c2cnc(NCc3ccncc3)nc2-c2ccc(C)o2)on1
",4.0155400000000006,0.562188870057,2.6402355623381557
"O=C(Nc1ccc2nc(C3CC3)oc2c1)c1ccc(N2CCCC2=O)cc1
",4.0843,0.7312746534260001,2.194241938169382
"CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)cc1
",4.2087,0.642766517556,2.187757109661268
"CCOc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1OC
",4.5631,0.494342508044,2.391537450350804
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2ccccc2F)s1
",4.74734,0.362237728809,3.3607762233408893
"Cc1cc2c(N3CC[C@H](NS(C)(=O)=O)C3)ncnc2s1
",1.12762,0.931116311405,3.0266441410360714
"Cc1cccc(C)c1-n1nnnc1CSCc1ncc(-c2ccccc2)o1
",4.36754,0.475975939748,2.5224139852070597
"CC(C)[C@@H]1C[NH+]2CCCC[C@@H]2CN1C1CCOCC1
",0.943,0.813728086313,4.910532008440157
"Cc1ccc(C(=O)N[C@@H](C(=O)NCc2nnc3n2CCC3)C(C)C)cc1
",1.60352,0.830957012655,2.63448092708481
"CC[C@@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O
",5.6479,0.476886088408,3.006998105650068
"COC(=O)CNC(=O)[C@@H]1COc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1
",2.4326,0.748908258662,2.5804163604700445
"COc1ccccc1C(=O)NCCn1ccc2ccccc21
",3.0799,0.776057319302,1.8117824918021432
"Cc1nnc2n1CCC[C@H]2NC(=O)N(C)Cc1cccc(C#N)c1
",2.1347,0.940204987697,3.067994472194444
"CCc1nn(C)cc1C(=O)N[C@H]1CCCC[C@H]1O
",1.0158,0.854166669202,3.20840024021914
"COC(=O)c1ccccc1C(=O)N(C)[C@H](C)Cc1cc(C)ccn1
",2.87982,0.786611590783,2.669977832951334
"COc1ccc(Cl)cc1NC(=O)c1cc2cccnc2n(C)c1=O
",2.8478,0.787555383487,2.0837225858499497
"C[C@H]([NH2+][C@@H]1CC(C)(C)OC1(C)C)c1ccc(-n2ccnn2)cc1
",2.2378,0.943479602036,4.353301894893367
"C[C@@H](Nc1ccc(C(=O)NC2CC2)cc1)c1ccoc1
",3.3449,0.85951351171,2.556877975622537
"O=C(NCc1cccc(Cl)c1)C(=O)N[C@H]1CCCCNC1=O
",0.7411,0.729196112185,2.617666130339366
"Cc1ccccc1C(=O)Nc1ccc2c(C(C)(C)C)cc(=O)[nH]c2c1
",4.38632,0.699088428881,2.085276654236843
"CC1=C[C@@H]([C@H]2Nn3c(nnc3-c3ccc(Cl)cc3Cl)S2)N=N1
",3.9654,0.856692579041,4.266601138446949
"c1ccc(-n2ncc(C[NH2+]Cc3ccc(-n4cncn4)cc3)n2)cc1
",1.1116,0.581165050108,3.1409896977151046
"O=C(CC[C@@H]1CCCO1)N1CCN(Cc2ccc(Cl)cc2)CC1
",2.9434,0.820873117597,2.3869103525039854
"Cc1cc(CNS(=O)(=O)CC(C)C)c(C)o1
",1.97184,0.867129089323,2.5443968269966835
"CC[C@H](C)[C@H](Nc1ncnc2scc(-c3ccccc3)c12)C(=O)[O-]
",2.9348,0.739608795838,3.3465730933303655
"Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cncc(C)c3)C2)cc1
",4.10834,0.735701116268,2.8277876126390376
"Cc1c(C(=O)N2CCOC[C@H]2C)nnn1-c1cccc2c1CCN(Cc1ccc(F)cc1)C2
",3.13402,0.604313596692,3.067350432106952
"O=C(Cn1nc([O-])ccc1=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1
",0.041,0.7746806073620001,3.4337947132307525
"CC(C)(C)C[C@@H](CO)NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
",2.6619,0.711467991401,3.1030626683000153
"Cn1cccc1[C@@H](CNC(=O)COc1ccccc1F)[NH+]1CCCCCC1
",1.8594,0.7822987075069999,3.8074669025798653
"CN(C[C@H](O)CN1CC[NH+](C)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",-0.0969,0.482176101523,3.8632348355726176
"Cc1cc(Br)cc(N)c1Oc1ncnc2sccc12
",4.13672,0.687405577805,2.641866892242467
"Cc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)c1
",2.91012,0.716431702081,3.7710614932582263
"NC(=O)Cn1cc[nH+]c1[C@H]1CCCN(C(=O)Cn2nc3ccccc3n2)C1
",-0.0616,0.6997650442290001,3.827533174769215
"Cc1cccc(CNC(=O)[C@@H]2SCCc3ccccc32)c1
",3.64182,0.912270225756,2.7550506005570767
"Cc1noc(C2CN(C(=O)Nc3ccc4c(c3)OCO4)C2)n1
",1.73802,0.915382436313,2.3576310494944512
"C[C@@H](C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1)S(C)(=O)=O
",1.1132,0.792632287193,2.528260661611052
"C[C@H](c1cccnc1)N(C)Cc1c(F)cccc1Br
",4.1762,0.8063895825570001,2.731834743036039
"CCN1C[C@@H](C(=O)NCc2ccccc2OCc2ccccc2)CC1=O
",2.7502,0.8290630151459999,2.3802642526907114
"O=C(Cn1nc2n(c1=O)-c1ccccc1C1=[NH+]CCCN12)NCc1ccccc1F
",-0.4596,0.636725475927,3.2457732369822234
"C[C@H]1C[C@H]1c1ccc(CN(C(=O)Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)o1
",4.3146,0.552284635791,3.4359703349516035
"CCn1cc[nH+]c(N(C)CCc2ccc(F)cc2)c1=O
",1.5003,0.837983858173,3.2520649712156136
"Cc1cccc([C@@](C)([NH3+])[C@H]2CCO[C@]3(CCSC3)C2)c1
",2.75442,0.904839230756,4.893995048635342
"Nc1nonc1Nc1n[nH]nc1-c1ccc(Cl)cc1
",1.8339,0.672477428867,2.818398314153889
"CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)CCCC(=O)[O-]
",1.2851,0.7584821798029999,2.7493404688312055
"O=C(c1ccccc1F)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1
",2.4664,0.786039260784,2.5662281585785056
"O=C(Nc1ccccc1[S-])c1cnn2c1OCCC2
",1.8237,0.8545826997370001,3.240157195272769
"Cc1cc(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccc(F)cc2)nc(C(C)C)n1
",3.20562,0.883235936799,3.23139218978666
"COc1ccccc1CNC(=O)Nc1ccc(OC)c(OC)c1
",3.0341,0.849754600152,1.6536545658732429
"O=C(Cc1c[nH]c2ccccc12)NCCC12CC3CC(CC(C3)C1)C2
",4.4331,0.797373221725,3.5081918243009422
"CC(C)n1ccc(C#CC(=O)[O-])n1
",-0.4346,0.567315616056,3.716121508250584
"C[NH+](C)C(C)(C)CNC(=O)/C=C/c1c(Cl)nc2ccccn12
",1.0402,0.819667515145,3.5097048956482952
"NNc1cccc(CSc2ncn[nH]2)n1
",0.7776,0.408581012006,2.67569046146126
"O=C(c1ccc(Cl)cc1Cl)N(Cc1ccco1)Cc1nc2cc(Cl)ccc2o1
",6.2236,0.372463428813,2.36974812158574
"N#Cc1ccc(/C=C/C[NH2+]C2CCN(Cc3ccccn3)CC2)cc1
",2.19448,0.8841627867659999,3.1303194274448334
"C[C@@H](N[C@H]1CCC[NH+](C2CCCCC2)C1)c1nccs1
",2.1737,0.8939790952159999,4.742371480906816
"C[C@@H]1C[C@@H](NC(=O)Cc2c(F)cccc2F)CN1c1ccccc1
",3.2909,0.916899246024,2.8973773919728987
"O=C(Cc1c[nH]c2ncccc12)N1CC=C(c2ccccc2Cl)CC1
",4.0747,0.744137713862,2.4314723109922376
"C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O
",1.9903,0.657340684246,2.881368540820567
"O=C(NC1CC1)[C@@H]1CCCN1C(=O)c1n[nH]c2ccccc12
",1.4461,0.908998711667,2.593672581952269
"CCc1nn(C)c(OC)c1CNC(=O)Cc1c(C)noc1Cl
",1.79982,0.881101018142,2.851883357186757
"Cc1cccc(SCc2cc(N)cc[nH+]2)c1
",2.68362,0.8215534691940001,3.4502906158165594
"Cc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1
",3.57426,0.8257971967409999,1.749444388358448
"O=C1CCCN1[C@@H]1CCC[NH+](Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1
",1.0176,0.8385134496719999,4.438243276406106
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1CC1(CC(N)=[NH2+])CC1
",-1.5855,0.450119057474,5.757793837177457
"C[C@@H]1CN(C(=O)NCc2ccc(C#N)cc2F)CC[C@H]1c1ccccc1
",4.03258,0.874772308238,2.9885975885141693
"CCn1cc(C[NH+]2CCC[C@H]2C(=O)Nc2ccccc2-c2ccc(OC)cc2)cn1
",2.7646,0.631933154071,3.8509130114216497
"Fc1ccc(C[C@@H](C[NH2+]C2CC2)c2ccccc2Br)cc1
",3.6403,0.798648451876,3.424700537505373
"CC[C@@H]1CCCC[NH+]1CCNC(=O)Nc1ccnn1Cc1ccccn1
",1.2953,0.706940888179,4.225093939318416
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC[C@@H]1COCCO1
",2.37892,0.830815523019,2.9236946917113866
"CCc1nc2c(s1)[C@@H]([NH+](C)Cc1cnc3c(C)cccn13)CCC2
",2.75392,0.787484901883,4.456029457682126
"NC(=O)[C@H]1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1
",2.1576,0.926468032323,2.4587983183482915
"O=C(CC1=c2ccccc2=[NH+]C1)OCc1nnc(-c2ccccc2)o1
",-0.2654,0.6725519190420001,3.14924562287103
"CC(C)c1ccccc1NC(=S)NC(=O)c1cccc(F)c1
",4.0759,0.80754053506,1.8586444164553593
"O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1F
",3.5581,0.916703196824,1.9366337441093844
"C[C@H]([NH2+]Cc1ccccc1F)C(=O)[O-]
",-0.9725,0.708381177921,4.057638717340241
"CCCS(=O)(=O)CCOc1ccccc1C(C)=O
",2.0928,0.714729057981,2.061651846714049
"Cc1ccc(N2CCOC2=O)cc1NC(=O)c1oc2ccccc2c1C
",4.25854,0.734970470395,2.236158803392975
"C=CCCC[C@H](O)[C@](C)(CC)[NH+]1CCCCC1
",1.9411,0.5187421788000001,4.951276371517862
"CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1cccc(CO)c1
",1.4611,0.64534256958,2.5332972986389777
"CC(C)C[C@H]1CC[NH+](Cc2cccc(C(N)=O)c2)C1
",1.2364,0.832624252841,4.249222640190058
"CC(=O)c1ccc(NC(=O)NCC[C@H](C)[S@](C)=O)cc1C
",2.47622,0.79199475037,3.226327445648404
"C[C@@H]1CCC[C@H](C[NH+]2CCC(CC(=O)[O-])CC2)C1
",0.2476,0.7991601128300001,5.045869289992896
"Cc1cc(C)cc(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
",4.11734,0.658640665173,1.844718114359294
"Cn1c(-c2ccccn2)nc2cc(F)ccc21
",2.7744,0.635908521557,2.024881024540713
"CCN(C(=O)c1cc(OC)c(OC)cc1C)C1CC1
",2.63672,0.816681660291,1.988891477461168
"O=C(CSC1CCCCC1)NC1CCCC1
",3.1111,0.8086236715170001,2.1360761349227992
"Cc1ccncc1NC(=O)NCCCC[NH+]1CCC(C)CC1
",1.6065200000000002,0.7055110234020001,3.52040028026368
"COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCCCC1)[C@@H](c1ccccc1F)N(C)C2=O
",4.1560000000000015,0.6888874945640001,3.1275188643154688
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1c(O)ccc2ccccc12
",3.7323,0.424872012934,2.1774079341465966
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2c(s1)CC[C@H](C)C2
",4.2519,0.793495594236,2.8722278019881493
"CCC[C@H](O)c1ccc(OC)c(OC)c1
",2.5373,0.809855091418,2.1570699608302166
"COc1cc(CC(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC
",2.9867,0.746709895309,3.879659841465812
"O=C1[C@H](/N=C/c2cc(Cl)ccc2O)CCN1c1c(F)cccc1F
",3.5482,0.840198837728,3.2444210643468043
"CCc1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2)cc1
",4.7301,0.643451934062,2.0255914172477194
"CC1(C)Cc2cccc(OCC(=O)Nc3nnc(C4CC4)s3)c2O1
",3.1465,0.888729999578,2.4887255641710144
"CC(C)(C)n1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2Cl)n1
",3.1889,0.806832235949,2.6848672896883485
"O=C(C[NH+]1CCC[C@H]1c1nc2ccccc2s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br
",2.5869,0.366224499545,4.250457537946252
"CC(=O)N(C)c1cccc(NC(=O)N[C@H](C)c2nnc3ccccn23)c1
",2.5947,0.752867729471,2.8276195993714293
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1cc(C)ccc1F
",2.59732,0.839752754573,2.81922477418194
"O=C(Nc1ccc(F)c(F)c1)c1ccoc1
",2.8101,0.84452829998,1.9137238599637167
"CCc1noc(CC)c1CNC(=O)N[C@H](C)c1cc2ccccc2o1
",4.106,0.6803793580930001,3.0758223460992515
"N#Cc1ccc(NCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1
",2.32728,0.6415264812870001,2.1795054911817946
"CC(C)[C@H](C)CNC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",0.2723,0.706514915872,4.272310990907555
"OCCCNc1ncc(-c2nc3ccccc3o2)cn1
",2.0791,0.693414964984,2.2642727706196
"C[C@H]1CCC[C@H](C[NH+]2CCC[C@@H]2C[C@@H](C)O)C1
",1.6309,0.773460794314,5.227908697756371
"COc1ccc(/C=C/C(=O)N2CCC[C@@H](C(N)=O)C2)cc1OC
",1.4409,0.841429986286,2.5007851515854997
"Cc1ccc([C@H]2C[NH2+]CC[C@@H]2[C@H]2CC=CCC2)cc1
",3.01822,0.774987229517,4.338762502945652
"O=C([O-])c1cc2c(c(S(=O)(=O)[N-]c3cc(C(F)(F)F)ccc3-n3cccn3)c1)CCC2
",3.1374,0.587004809343,3.6357312527973886
"COc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(Cl)cc3)n2)c1
",4.168819999999998,0.485568686329,3.2342773551213164
"CCOc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)cc1
",2.1537,0.526152552489,2.2202060542050948
"Cc1n[nH]c(CCC(=O)[O-])c1C
",-0.29096,0.695500812329,3.5089790614078367
"Cc1cc(Br)ccc1CC(=O)[O-]
",1.04992,0.7687958774060001,2.6244824267924525
"CCC(C)(C)NC(=O)[C@H](C)[S@@](=O)Cc1ccc(C(=O)NC)cc1
",1.9882,0.802382711524,3.1774158608454464
"CCc1nc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)sc1C
",3.81602,0.7100444495389999,2.04351500835282
"CCOC(=O)C1CCN(C(=O)c2c(C)nn(Cc3ccccc3)c2Cl)CC1
",3.30852,0.722811016224,2.122249646048548
"COc1ccc(-c2csc(NC(=O)CSc3nc([O-])cc(=O)[nH]3)n2)cc1
",1.7064,0.490069207071,2.655280009214181
"CCCOc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1
",4.2664,0.7761490536579999,1.729081598945001
"O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(Cl)c(Cl)c1
",2.7416,0.6053188796,1.9654753164442005
"O=C(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1cc2ccccc2[nH]1
",3.9658,0.640774962956,1.9696603369350392
"CC(C)CNC(=O)CS(=O)(=O)Cc1nc2ccccc2s1
",1.9833,0.885166159154,2.3198600660555115
"COc1ccc(-n2ncc3c(NCCCn4cc[nH+]c4)ncnc32)cc1
",1.9419,0.518013742343,3.153703615337787
"O=C(Nc1cccs1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)cc1
",2.9323,0.812886680737,3.122781577120482
"Cc1nc2cccnc2n1-c1cccc(C(=O)NCc2cccc(F)c2)c1
",3.79802,0.583934583401,2.0854200446782567
"CC1(C)CCCC[C@@H]1NC(=O)[C@H]1CCC[C@@H]1[NH3+]
",1.482,0.760661635082,4.261930006821664
"CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1
",4.1772,0.538436609066,1.995621804738516
"Cn1nc(-c2ccccc2)c(C[NH+]2CCC[C@H](CCO)C2)c1Cl
",1.9178,0.882166438641,4.2033265452430175
"COc1ccc(F)cc1[C@@H](C)NC(=O)N1CC[C@H](C(N)=O)C1
",1.4121,0.890867554885,2.789316632952444
"CC[NH2+][C@H]1[C@H](C[NH+](CC2CC2)C(C)C)CCC1(C)C
",1.0778,0.698626204542,5.686274994865496
"COc1ccc(CCNS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC
",1.1899,0.802001804693,2.9487475482871734
"CNC(=O)C(=O)Nc1ccccc1N1CCCCC1
",1.3614,0.7987876619,1.8920874050629788
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1C
",3.96834,0.8227537667110001,2.3701488535085784
"Cc1ccc(CNC(=O)/C(C#N)=C/c2c(C3CC3)nc3sccn23)cc1
",3.805,0.537302434202,2.7263762670104392
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(Br)cc2)cc1
",4.35102,0.5932460431409999,2.0609532892510565
"CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)Nc1ccccc1
",2.0216,0.8847458884180001,3.741162198246303
"Cc1ccc2cc(C(=O)Nc3cc(Cl)ccn3)[nH]c2c1
",3.77702,0.730289539021,2.1617157953914368
"CCOC(=O)c1ccc(NC(=O)[C@@H](CC)n2c(=O)cc(C)c3ccccc32)cc1
",4.07642,0.6177696401870001,2.590497906970498
"CCC[C@@](C)(C(=O)[O-])[C@H]1CCOC1
",0.5792,0.655623016846,4.239223025774511
"C[C@H](NC(=O)[C@H](C)[NH+]1CCCN(CC(F)F)CC1)c1ccc(Cl)cc1
",1.7614,0.80169816347,4.281006541894958
"Cc1ccc([C@H]2Nc3c(C(=O)N4CCOCC4)cccc3[C@@H]3C=CC[C@@H]23)s1
",4.35542,0.754421238108,3.624061996568656
"COc1ccccc1OCC(=O)NCc1nc(C)c(C)s1
",2.46374,0.8898348892129999,1.995677257981061
"COc1ncnc(N)c1C[NH+]1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1
",0.8231,0.5947625244420001,4.094454474274503
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(O)=Nc2c1c(=O)[nH]n2C(C)C
",2.05384,0.809860341092,4.317408431764384
"COc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC
",4.58814,0.476634306267,2.6229905437258783
"C[C@H](CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)Oc1ccccc1
",3.4455,0.634042506674,2.361696209277808
"CCCCC(=O)N1CCn2c1nc1ccccc12
",2.5731,0.828703216733,2.2272062543942823
"Cc1nn2c(c1-c1ccc(F)cc1)NC(=O)[C@H]2CC(=O)Nc1ccc(Br)cc1
",4.28212,0.6063711032519999,2.9843437217163937
"Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(C)Cc2ccccc2)CC1=O
",4.52382,0.413185848177,2.7333274914428465
"Cc1ccc(NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)cc1C
",2.20024,0.929065310221,2.673328333766417
"CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl
",1.5830000000000002,0.748585062461,3.9953539558343034
"CC[NH2+][C@H]([C@@H]1CCC[C@H](C)C1)[C@@H]1CCOC2(CCC2)C1
",3.1139,0.830191266731,5.152266402678887
"CC(C)c1nnsc1C(=O)N1CC[C@H]([NH3+])[C@@H](C)C1
",0.754,0.875351186875,4.100332453719924
"C[NH+](CC(=O)NCc1ccccc1[N+](=O)[O-])Cc1ccc(Cl)s1
",1.6408,0.590880502776,3.6364293823547302
"CC[NH+](CC)[C@H](CNC(=O)Nc1cccnc1)c1ccsc1
",1.9306,0.7344909239049999,3.814384669864357
"CCn1nc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
",2.5709,0.535641939837,2.841647729776419
"C[C@H](c1ccccc1)[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1
",2.7557,0.7817435002709999,3.415686999403693
"O=C(NCCNc1ncc(Cl)cc1Cl)Nc1ccccn1
",3.017,0.7302293986310001,2.180861312739861
"CC(C)COc1cccc([C@@]2(C)Nc3ccccc3C(=O)N2C(C)C)c1
",4.8704,0.798298213714,2.9536248680753268
"CC(C)[NH+]1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
",0.5822,0.8804757736290001,3.605021591155652
"CC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1C=O
",3.7447,0.8388827416150001,2.3314825015510507
"CCc1ccccc1OCC(=O)NC1CCN(C(=O)c2ccco2)CC1
",2.6418,0.860684217645,2.0719925663867365
"Cc1cc(C)c2nc(NC(=O)c3ccc(Br)cc3)sc2c1
",4.92794,0.673351023053,1.9234238029615032
"Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)N2CCC(C(N)=O)CC2)n1
",2.5947400000000003,0.389869127304,2.6186026041667616
"COC(=O)/C=C1\S/C(=N\c2nc[nH]c2C(N)=O)N(c2ccccc2)C1=O
",1.3330000000000002,0.6225556199,2.8851287518451136
"Cc1cccc(OC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1C
",2.85364,0.502481558737,2.779487713689408
"CC1CCC(NC(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1
",1.4987,0.732051675615,3.3233396977151037
"CCNC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccccc2OC)C1
",1.1234,0.865393558389,3.785146061778039
"C#CCNC(=O)c1ccc(Br)cc1F
",1.9512,0.809407168646,2.1694882779998306
"COc1c(C)cccc1C(=O)NC[C@@H]1CCCO1
",1.91242,0.891704686091,2.3590325240605954
"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2nccs2)o1
",2.0652,0.8978228730429999,2.482117304642696
"CNS(=O)(=O)c1cccc([C@H](C)NCc2nc3c(C)cccc3[nH]2)c1
",2.63022,0.630058515309,2.7693107906124848
"CC1(CNC(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)CCCC1
",2.3136,0.843037003875,2.654537181771353
"C[C@H]([NH2+]Cc1ccccn1)c1ccc2c(c1)OCO2
",1.6349,0.913094534993,3.4749138276306883
"O=C(NCCC(=O)N1CCCC1)c1c[nH]c2nccc(Cl)c12
",1.9586,0.908603618871,2.382239840703241
"CCNC(=O)c1ccc(N[C@@H]2COC[C@@]2(C)C(=O)[O-])[nH+]n1
",-1.7877,0.7030639243410001,4.868302758266822
"CNC(=O)[C@H](C)C[NH+](C)CC(=O)NNC(=O)c1ccc(F)cc1
",-1.5165,0.507447254779,3.7965977385658216
"C=CCNC(=O)/C(C#N)=C/c1cc(OC)c(OC)c(OC)c1
",1.92158,0.475441898606,2.3274995110329098
"O=C(Nc1cccc(F)c1)c1cc(F)ccc1F
",3.3562,0.854405527165,1.596758810607298
"C[C@@H](C(=O)Nc1ccc(OCC(F)(F)F)cc1)n1cncn1
",2.4189,0.920040520796,2.635244082582787
"Cc1ccc(OCC(=O)N2CCC[C@H]2C(=O)NC2CC2)cc1
",1.64342,0.906989260842,2.313691688652021
"Cc1nc2nc(N)nn2c(C)c1CC(=O)N(C)CCc1ccc(F)cc1
",1.7060400000000002,0.757518921879,2.472677566386737
"CN(CC1CCC1)C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.6812,0.865061590633,3.2727499731209324
"CN1CCO[C@H](CN2C[C@H]3C[NH2+]C[C@H]3C2(C)C)C1
",-0.7794,0.733755456458,5.001685821224297
"O=C(Nc1ccc(-c2ccccc2)cc1)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
",1.5717,0.820042110375,3.591099918833329
"COc1ccc(N(C)C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cn1
",2.4843,0.890332417882,2.7174720614225207
"O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1
",0.3302,0.686516444178,4.191047484210712
"COc1cc(Cl)ccc1CNC(=O)N1CCC[C@@H]1c1cccs1
",4.4568,0.8459837239749999,2.606822564172914
"CC1(C)CCCC[C@H]1CC(=O)NCC1(c2ccncc2)CC1
",3.8359,0.869435456998,3.133250001307108
"CC(C)CC[C@@](C)(O)CNC(=O)Cc1ccc[nH]1
",1.8606,0.697737196152,3.184788826581604
"Cc1cc(S(=O)(=O)[N-]c2cccc(OC[C@H]3CCCO3)c2)sc1C
",4.31684,0.731917837706,3.772784064954626
"CC(=O)NCCNC(=O)N(Cc1cccc2ccccc12)C1CCCC1
",3.4301,0.765599384143,2.149196874079045
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2Br)ccc1OC
",2.8568,0.737353132159,2.467852270896905
"COc1ccc([S@@](=O)Cc2nnc(Cc3ccccc3)o2)cc1OC
",2.9854,0.6398296351039999,2.8609427686344624
"N#CCc1cccc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)c1
",3.810680000000001,0.8053801687109999,2.367085961451368
"CCN(C(=O)[C@H](C)NC(=O)c1cccs1)c1cc(C)ccc1C
",3.53634,0.890087886786,2.6897065801569284
"Cc1csc([C@]2([NH2+]C(C)C)CS[C@@H](C)C2)n1
",2.1440200000000003,0.902065020867,4.947673359505626
"COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)[O-]
",1.7296,0.875519170927,2.153614051819988
"N#C/C(C(=O)NC1CCCC1)=C(\[O-])c1ccc(C#N)cc1
",1.21206,0.516859358162,2.8137549633265633
"COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)[C@H](Br)[C@]12C
",5.3084,0.389652093903,6.420970299305742
"O=C(NCc1ccco1)[C@@H]1CC(c2ccccc2Cl)=NO1
",2.7424,0.939429359837,2.7342745602039877
"Cc1nc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)ccc1C#N
",1.3186,0.892125221162,2.1897113869392366
"Cc1cc(=O)[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)n1
",3.11592,0.6515995023110001,2.3405934878061743
"CC[NH+](CC)[C@H](C)CNC(=O)Nc1ccc(OC)c(C)c1
",1.43832,0.7198219765389999,3.5035944646308796
"CC[NH2+][C@@H](c1ccc(F)c(F)c1)[C@H](C)OC
",1.6241,0.8239997673620001,4.108805811936916
"Cc1ccc([C@@H](O)[C@@]2(C[NH3+])CCc3ccccc3C2)o1
",2.03862,0.902140983974,3.9368804476753416
"COc1ccc(-c2[nH]nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(=O)[O-])c23)cc1
",3.6828,0.5371450047290001,2.6680234832876413
"Cc1ccc(OCc2cc(C)nn2C)c(C[NH2+]C2CC2)n1
",1.23674,0.8797139529189999,3.4554819515925352
"CCN(CC)C(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
",4.2398,0.781429770203,2.1880540586881203
"CN1CCN(Cc2ccc(C[NH+]3CCCC3)s2)[C@H]2CS(=O)(=O)C[C@H]21
",-0.1602,0.8257057404170001,4.697546514538314
"CC1=[N+](C)[C@@](C)(c2cccs2)[C@H](C(=O)[O-])C1
",0.8363,0.7266063872949999,4.689185060595234
"COc1ccc(Nc2nc(N)c(C(=O)CC(C)C)s2)cc1OC
",3.7149,0.728975788913,2.354423289457351
"C[NH+]1CCN(C[C@@H](O)c2ccccc2F)CC1
",-0.3106,0.7838285342229999,3.932508114298376
"OC1C[C@@H]2CC[C@H](C1)[NH+]2[C@@H]1CCOC2(CCOCC2)C1
",0.2852,0.743265253432,6.5811526347849965
"O=C(OCC1=CC=CCC1=S)c1cccnc1
",2.4946,0.604942469252,2.836356063787181
"O=C(CCCc1cccs1)NNc1cccc(F)c1F
",3.4923,0.78330494325,2.227217819682936
"Cc1nc(-c2ccc(CCNC(=O)c3cc(-c4ccccc4)[nH]n3)cc2)cs1
",4.48112,0.489281445511,2.1830234921298293
"CC[C@@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@@H]1[N+](=O)[O-]
",2.1876,0.6285406265779999,3.469406552614772
"O=C(c1cc(COc2ccccc2)on1)N1CCC[C@@H](OCc2cccnc2)C1
",3.47,0.59839848632,2.7496490300076686
"CC[NH+]1CCC[C@H]1CN(C)c1ccc(C[NH2+]C2CC2)cn1
",-0.1892,0.75422792493,5.390089973120934
"COC(=O)c1ccc(CN2C[C@@H](C)C[C@@H]([NH3+])C2)nc1
",0.3205,0.816588668489,3.606620027708201
"Nc1nnc2sc(SCC(=O)[O-])nn2c1=O
",-2.0298,0.663115404023,3.511196727096584
"COCCS(=O)(=O)Cc1cccc(F)c1
",1.3869,0.778276825152,2.006480210736376
"C[NH2+][C@H](Cc1cccc(C)c1)[C@@H]1CCOC2(CCCC2)C1
",2.83872,0.8992106932799999,4.4229218964993064
"CCCCOC(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O
",3.4683,0.497242644951,2.2244394929532287
"CCN[C@H](c1cc(C)cnc1N)C(C)(C)[NH+](C)C
",0.54592,0.730016041402,4.100256958449736
"c1cc(CSc2nc3ncccn3n2)c2c(c1)OCCO2
",2.1878,0.693104600575,2.679687576476125
"C=CCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",2.3532,0.866005242771,1.9251894796019648
"C[NH+](CCCO)Cc1ccc(Br)cc1
",0.8462,0.81728862665,3.935725668445816
"C[C@@H](O)[C@H](C)c1ccccc1Cl
",2.8243,0.744639274003,2.7054036833273702
"CCN(C(=O)c1cnn(-c2ccncc2)c1C)c1ccc2ccccc2c1
",4.39562,0.521451042489,2.2716792162758903
"N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2cnn(-c3ccc(Cl)cc3)c2)cc1
",1.89318,0.5056856673260001,2.7547909225511216
"O=C(CSc1nc2ncccn2n1)N1CCC[C@H]2CCCC[C@@H]21
",2.3976,0.8085238303569999,3.2909608315449503
"COc1ccc(Br)c(COc2ccc(CC[NH3+])nc2)c1
",2.2161,0.881008926717,2.7058259168489283
"Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(N2C(=O)[C@H](C)CS2(=O)=O)c1
",3.86662,0.78058330428,2.8023687587847785
"CCC(=O)Nc1ccc(S(=O)(=O)N2CCOC[C@@H]2CC(C)C)cc1
",2.4707,0.850786255104,2.7009554553289568
"CC[C@@H](C)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C
",4.34502,0.557638814623,2.782751063501524
"O=C(c1ccccn1)N1CCC(CNC(=O)C2(c3ccccc3)CCOCC2)CC1
",2.7984,0.822225927968,2.4041082984724564
"COc1cc(C[NH+]2[C@@H](C)CC[C@H]2C)c([N+](=O)[O-])cc1OC
",1.5677,0.667233516564,4.328337211663598
"Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1cc(C2CC2)[nH]n1
",2.51652,0.693973377321,2.418361750995812
"CCc1nncn1CCNC(=O)N1CCC[C@H]1c1ccccc1
",2.3872,0.92208123388,2.8175567359712623
"NC(=O)N1CCC[C@@H](C(=O)O[C@H](CCc2ccccc2)c2ccccc2)C1
",3.6944,0.770653895213,2.8191536163019317
"CCCc1cc(=O)n2nc(-c3ccc(C)cc3)c(C)c2[nH]1
",3.25894,0.7876932814759999,2.609153398789406
"CNS(=O)(=O)CCCSc1nc2ccccc2o1
",1.8592,0.652185199122,2.401069724634448
"c1ccc(-c2csc(NC[C@H]3CCCN(c4ncccn4)C3)n2)cc1
",3.9286,0.729373334456,2.6645130763267697
"COc1ccc(-n2ccn3cc(-c4ccccc4)nc3c2=O)cc1
",3.1608,0.5748518173730001,2.1168176391548528
"O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccco1
",2.7381,0.700816430234,2.357124777305099
"COc1ccc(C[C@@H](C)C(=O)N(C)c2cccc([N+](=O)[O-])c2)cc1
",3.445,0.588585212458,2.5390477630212662
"COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)C3CCCC3)nc12
",2.67112,0.804967271653,3.1825289625932704
"CC[NH+]1CCN([C@@H](C)C[NH2+]Cc2cc(Cl)cc(Cl)c2)CC1
",0.6657,0.8002412079919999,4.944182154193769
"Cc1ccsc1C[NH+](C)CC(C)(CO)CO
",0.06212,0.680856599179,4.461930258253379
"C[NH+]1CC[C@@H](C[NH2+]CC2CC[NH2+]CC2)C1
",-2.9422,0.467418872451,7.141013247716455
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)C1
",-1.4311,0.6255788877449999,4.7695191273269435
"COc1ccc(CNC(=O)CNC(=O)c2cccc3[nH]ccc23)cc1
",2.2227,0.6465438728499999,1.9085204669458715
"Nc1nc2nc([C@H]3CCCN(C(=O)c4cncs4)C3)ccc2s1
",2.7498,0.767629219357,3.4094963456153518
"COC(=O)c1cccc(NC(CO)CO)n1
",-0.3667,0.615075355773,2.3455016222014784
"O=C(CN[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCNC1=O
",3.2242,0.827038855945,2.704973592036412
"O=C(CSC1=NC(=O)/C(=C\c2ccccc2)S1)Nc1ccc(F)cc1Cl
",4.8213,0.7068518815479999,2.3150388449730173
"CC[C@H]1Oc2ccc(NC(=O)c3c(F)cccc3F)cc2CN([C@H](C)CC)C1=O
",4.5152,0.765318543072,3.2328460819022964
"Cc1ccccc1[C@H]1CN(CC(=O)NCc2ccccc2)[C@H](C)CO1
",3.07322,0.8999686853919999,2.8606229734807904
"CCOC[C@@H]1C[C@]2(SC([N-]c3ccccc3)=NC2=O)C(=O)O1
",2.412,0.628872652215,5.104405308267405
"O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)Nc1ccccc1Cl
",4.9913,0.615247096806,1.9382856467993823
"CNC(=O)c1ccc(Cl)cc1NC(=O)c1ccccn1
",2.3469,0.911878442132,1.82916249868814
"COC(=O)[C@@H]1C=C(c2ccc(F)cc2)N=N1
",2.174,0.719292165336,3.3186146231907667
"C[C@]1(CCCO)CCCN1c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
",3.9572,0.438717154194,3.0041836886278253
"CC(C)Cc1nnc(NC(=O)c2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)s1
",3.8199,0.569537121543,2.455319192607252
"CC(=O)N(CCc1ccccc1)CC(=O)N1CCC[C@@H](Cn2cncn2)C1
",1.6079,0.749847954617,2.841836133349096
"C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
",4.6045,0.598212979086,2.8437452422957
"CCN(Cc1ccccn1)C(=O)N[C@H](C)Cc1ccc2ccccc2c1
",4.3975,0.687707125191,2.567482714229172
"CCOC(=O)c1cccc(NC(=O)c2ccccc2F)c1
",3.2547,0.863854773291,1.5431403609797592
"Cc1nn2c(nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc32)c1Cl
",4.58472,0.430826650698,2.533632549756243
"O=C(Cn1c(=O)cnc2ccccc21)N1CCc2c([nH]c3ccccc23)C1
",2.4627,0.597974700625,2.346546799228479
"N#CCNC(=O)C[C@@H]1C[NH2+]CCO1
",-2.02152,0.5276520520269999,4.571359452944816
"Cc1ccc2c(c1)=[NH+]C(=O)[C@H](CN(C(=O)C1CCCCC1)C(C)(C)C)C=2
",0.83952,0.887393678451,4.047159483459941
"CN1C(=O)CC[C@@H](C(=O)NC[C@H](O)C[NH+](C)C)[C@H]1c1cccc(F)c1
",-0.6432,0.664706421361,4.1643652965673965
"Cc1ccccc1NC(=O)CCBr
",2.7185200000000003,0.807105730468,1.6856397500088252
"CCCn1cncc1-c1nc(=O)c(CC)c([O-])[nH]1
",0.6794,0.875497137215,3.2909215798380687
"CN(C(=O)C1(c2ccc(F)cc2)CC1)C1CCN(c2ccc(F)cc2)CC1
",4.1238,0.7774492122810001,2.292719484105227
"CC[NH2+][C@H](Cc1nccs1)c1cc(F)ccc1C
",2.45772,0.883428306172,3.8045519810741695
"NC1=C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)N=[NH+]1
",-1.3139,0.749773163358,3.446589065468752
"COc1cccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)cc(C)cc4s3)CC2)c1
",2.05664,0.637684791043,3.2544074853321083
"Cc1ccccc1N[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
",4.12632,0.538691863756,2.567460083054174
"CCCc1nn(C)c2c1[nH]c(=S)n2[C@@H](C)COC
",2.59229,0.84570073707,3.549513473363392
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccccc4Br)no3)C2)cc1
",4.37582,0.5511935663699999,2.679753115582022
"Cc1ccc(NC2=[N+](C(=S)Nc3ccccc3)CCC2)cc1
",4.0087199999999985,0.6250754351910001,2.7858853764175247
"CC[C@H](C)Sc1ccc(NC(=O)C(=O)Nc2cnn(C(C)C)c2)c(C)c1
",4.24022,0.562057114131,2.943971130263844
"C[C@@H](N[C@@H]1CSCc2ccccc21)[C@@H]1COc2ccccc21
",4.1288,0.885641516821,3.5881607416290247
"CCNC(=O)N1CCc2ccc(NC(=O)[C@@H](C)NC(=O)C3CCC3)cc21
",2.0219,0.755737210302,2.640967175767635
"C[C@@H](NCc1cnc([C@H]2CCCO2)s1)c1cccc(Br)c1
",4.6079,0.801178238141,3.247158043738839
"Cc1cc(CN(C)C(=O)NCc2cccc(Br)c2)no1
",3.08712,0.920570803983,2.1989907953914365
"COc1ccc([C@@H](O)CN2CCN(c3cccc(C)c3)CC2)cc1
",2.85922,0.9096316905,2.290033533772254
"COC[C@@H](O)C[NH+]1CCC(NC(=O)N2[C@@H](C)C[C@@H]3CCCC[C@@H]32)CC1
",0.4036,0.6842010997600001,4.849398436113188
"CCC1(CC)[C@@H](Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)[C@H](C)[C@@H]1OC
",2.7452,0.7489165306919999,3.9405410611666314
"C[C@H]([NH2+]Cc1cc(C#N)cs1)C1CCCCC1
",2.65198,0.8721623747939999,4.0100512854129775
"Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc3s2)c1
",2.77642,0.43924724364,2.453446119047875
"CC[C@H](COC)Nc1nc2cc([N+](=O)[O-])ccc2o1
",2.5729,0.635799987734,2.9579319854162986
"COc1ccc(N2CCN([C@H](CNC(=O)c3snnc3C)c3ccco3)CC2)cc1
",2.74142,0.617425399959,2.8770550877424306
"C[C@@](CO)(NC(=O)Nc1cccc(OC(F)(F)F)c1)C1CC1
",2.8677,0.775690331014,3.0134647592664816
"CC(=O)N1CCc2cc(C(=O)NCC3CCC(C)(C)CC3)ccc21
",3.5418,0.900640378248,2.3182867649544274
"CCCC[C@@H](C)[NH2+][C@@H]1CCc2ccc(OC)cc21
",2.8246,0.817235028873,3.8757145388616743
"C[C@H](CO)CSCCN1CCNC1=O
",0.3732,0.647476968384,3.2772380944813198
"COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(NC(C)=O)c3)s2)cc1OC
",4.346419999999998,0.603160628534,2.0380939813502845
"CC(C)[NH+](CCC(=O)Nc1ccccc1)Cc1cnn(C)c1
",1.2422,0.817927937356,3.5402286613567355
"Cc1cc(C(=O)N2CC[C@H](O)C2)ccc1[N-]S(=O)(=O)C(F)(F)F
",2.05662,0.906746738297,3.6982998426321583
"C[NH+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1-n1cccn1
",-0.8097,0.73568073263,4.02728283263572
"CC(=O)Nc1nn(S(=O)(=O)c2ccc(N)cc2)c(=S)s1
",1.45169,0.6579560279150001,2.657638872314513
"CCOc1ccc(N(Cc2nc3nc(C)cc([O-])n3n2)C(=O)c2cccc(C)c2)cc1
",3.0604400000000003,0.473748749711,2.789018563742258
"CCOCCn1c([C@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21
",4.21014,0.580715911943,2.7484300386589435
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCC(C)(C)c2ccccc2F)C1
",1.4681,0.762689023422,3.9889208509373217
"COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Cl)cc3)c2C)cc1
",3.13952,0.654166010665,1.961059151283889
"Cc1nnc(C)n1/N=C/c1ccccc1O
",1.48274,0.780830116621,2.449348475348332
"COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCc3ccccc32)cc1
",3.3705,0.648040364314,2.69462856429997
"COc1nc(Cl)nc(N(CC(=O)[O-])C(C)(C)C)n1
",-0.1116,0.77899753245,3.4086471772194114
"O=[N+]([O-])c1cc2c(c(CSc3nc(-c4ccccc4)n[nH]3)c1)OCOC2
",3.5387,0.406296596403,2.7282041858199357
"C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(Cl)s1
",3.1183,0.8552566279080001,2.6545329537833027
"C[C@H]1CCN(C(=O)C(=O)N(C)CCc2cccs2)c2ccccc21
",3.2894,0.78953148499,3.091225467669558
"CCCSc1nnc(N/N=C(/C)c2ccc(F)cc2)[nH]1
",3.282,0.4788766268370001,2.8026056739339484
"Cc1cn(C)nc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1
",1.80822,0.792619507148,2.8464085229738334
"CCc1cc(Cn2cccc2[C@H](C)O)n(C)n1
",1.8856,0.8813980869429999,3.2681559048057407
"COc1ncnc(NC[C@@H]2Cc3ccccc3O2)c1N
",1.483,0.885607734632,2.8591411474779047
"CC[C@@H](CC1CCCCC1)C(=O)N(C)Cc1cc(C)on1
",3.93802,0.77057632705,2.928297147674865
"COc1ccc([C@@H](O)CNc2cc(C)[nH+]c3ccccc23)cc1
",3.11642,0.7513105403210001,3.3869652215155703
"C[C@H]1C[C@@H](C)C[NH+]([C@@H](C)CS(=O)(=O)c2ccc(Cl)cc2)C1
",2.063,0.921562186729,4.48652030659783
"Cc1ccc(S(=O)(=O)/N=C([O-])/C=C/c2ccnc(Cl)c2)cc1C
",2.51274,0.481478195508,2.9734166960507564
"Cc1onc(-c2ccccc2Cl)c1NC(=O)N[C@@H]1CCSC1
",3.93042,0.860143571585,3.030224230303917
"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)N[C@H]2CCc3[nH]ncc3C2)cc1
",2.6483,0.7759129614129999,3.304967875872128
"CC/N=C1\S[C@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC
",2.1916,0.808425336631,2.920286974815322
"CC(C)([C@H](O)c1ccccc1Cl)[NH+]1CCCCC1
",2.2208,0.865693212985,4.082104650757429
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC([NH+]3CCCCC3)CC2)c1C
",2.14218,0.894880681266,3.6039228080829973
"CC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
",2.98942,0.7928478526100001,2.380759494295841
"C[C@@H]1CCC[C@@](O)(C2(C#N)Cc3ccccc3C2)C1
",3.23638,0.823675018569,3.7706270910850743
"Cc1ccccc1[C@H](C)NC(=O)[C@@H](C)N1CC[NH+](CC(C)C)CC1
",1.41722,0.8351199948420001,4.009967128706754
"CCOC(=O)/C=C\c1ccc(C(=O)NC2CC2)cc1
",2.1551,0.6531229909480001,1.799374923205214
"COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
",3.1788,0.7896097317470001,3.935711649313532
"Cn1c(CN2CCC[C@@H]2c2noc(C3CC3)n2)nnc1C1CC1
",2.29,0.844368520343,3.2622239627743115
"CC(C)CNC(=O)NC[C@H]1CCCc2ccccc21
",3.0617,0.847947846801,2.5389109888028507
"Cc1ccc(-c2noc(/C(C#N)=C\c3cc(C)n(-c4cc(C)on4)c3C)n2)cc1
",4.81316,0.4473506393460001,2.757791375554996
"O=C(NCc1ccc[nH+]c1N1CCOCC1)c1c[nH]c2cccc(F)c12
",1.8877,0.755426627998,3.235796898370543
"O=C(Cn1cnnn1)N1CCC[C@H]1C1CCCCC1
",1.2444,0.83260921678,2.879761629828492
"COc1cc(C(=O)N[C@H](C)C(N)=O)cc(Cl)c1OC
",0.9608,0.855618556006,2.388374783674644
"Cc1csc(CCCNC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)n1
",1.93662,0.772477100025,3.3279226731622984
"CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@](O)(CNC(=O)N(C)C)CC2)c1C
",1.46254,0.6967230691399999,3.1708155712189185
"O=C(Cc1ccccc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
",2.2813,0.7878361313310001,2.21234528987946
"CSC[C@H](C)NC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1
",4.1628,0.737227081667,2.398421064346804
"CCCCc1cc(=O)oc2c(C)c(OCC(N)=O)ccc12
",2.30812,0.828424193215,2.2230491907239465
"C[NH2+][C@H]1CCCN([C@H]2CC(C)(C)OC2(C)C)C1
",0.9901,0.7921273771870001,4.889938486368784
"COc1cccc(CC(=O)NNC(=O)c2ccc(-c3cccs3)s2)c1
",3.4889,0.658941230617,2.1736512361766422
"O=C(CC[S@](=O)Cc1c(F)cccc1Cl)Nc1cccc(F)c1
",3.8957,0.824029213223,2.7178257765854994
"Cc1cc(CO)cnc1N1CC[NH2+]CC1
",-0.73428,0.703405073048,3.7244501134371912
"CSc1nnc(CC2CCN(C3=[NH+]C([NH-])=NC4=NC=N[C@H]43)CC2)n1C
",-0.4986,0.76289917875,4.6521004609421555
"C[C@@H](Oc1ccccc1F)C(=O)Nc1c(F)cccc1F
",3.5099,0.91573937767,2.2682267974523254
"Cc1nc2nc(-c3ccc(Cl)cc3)nn2c([O-])c1C
",2.1351400000000003,0.683679843032,2.702104966746578
"C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)[C@H]1CCOC1=O
",-0.0626,0.798638969637,5.085918892567827
"COc1ccc(N2CCN(CCNS(=O)(=O)c3cccnc3)CC2)cc1
",1.1907,0.792124758114,2.016024566386738
"COC(=O)c1ccsc1NC(=O)c1ncccc1C(F)(F)F
",3.2008,0.864576148507,2.3732518187252194
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)CCCC(C)(C)C
",4.3665400000000005,0.619462584896,2.2971062777748266
"COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1cccnc1
",0.7016,0.7374984860930001,3.2708956034161645
"COCCN1C(=O)/C(=C/c2ccccc2)SC1=S
",2.5342,0.624507365423,2.0142842042724585
"C[C@@H]1CCC[C@]2(CC(=O)NC(=O)[C@@H]2C)C1
",1.8655,0.622931106311,4.310307622368747
"O=C(c1c[nH]nc1-c1ccccc1)N1CCc2c([nH]c3ccccc23)C1
",3.7565,0.565461239375,2.5503709480051193
"CCc1ccc(N[C@H]2c3ncccc3C(=O)N2c2ccc(OC)cc2)cc1
",4.4237,0.7010168416979999,2.6504521096804563
"Cc1cnc(S(=O)(=O)CCc2csc(C)n2)nc1
",1.56634,0.8035241101839999,2.6946258875303752
"O=C1[C@H]2CCC[C@@H]1C[NH+](Cc1ccccc1)C2
",1.0705,0.81698128927,4.998592614829575
"COc1ccc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)c(O)c1
",1.284,0.872495452165,3.1003957148383003
"COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)[C@@H](C)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1
",-3.3157,0.39621665966,4.798952437262487
"CCc1ccc(CC)c(NC(=O)c2cc(C3CC3)[nH]n2)c1
",3.6642,0.855779494765,2.311163046768545
"CC1(NS(=O)(=O)c2ccc3c(c2)CCO3)Cc2ccccc2C1
",2.4573,0.940491753059,2.542174038708099
"C[C@H]1CN(c2ccc(CNC(=O)C3=NN(C)C(=O)CC3)c[nH+]2)CCO1
",-0.0498,0.852522530423,3.963288651624712
"C[C@@H](Oc1ccccc1C#N)C(=O)N1CCO[C@@H]2CCC[C@@H]21
",2.10548,0.860824912952,3.3177932352892103
"CNc1snc(C)c1C(=O)N[C@H]1CC(=O)N(C(C)C)C1=O
",0.7589199999999999,0.814598871373,3.2644263616811986
"O=C(CNc1cnn(Cc2ccccc2)c(=O)c1Cl)NC1CCCCC1
",2.8058,0.8095379377349999,2.1915088740790445
"Cc1ccc([C@H](C)NC(=O)Cn2nnc(-c3ccsc3)n2)cc1C
",2.89584,0.768001435101,2.780971847760055
"CC(C)N1C(=O)/C(=N\NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21
",2.4839,0.6732568867890001,2.3124141048482763
"CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccc4)CC3)ccc21
",2.6005,0.781376845484,2.056385725151632
"CCc1ccc(-c2nc(CC(=O)Nc3ccc(OC)cc3OC)cs2)cc1
",4.5709,0.621500667652,1.9751015862136467
"CNc1nc2ccccc2nc1NC1CCC([NH3+])CC1
",1.6365,0.800233296168,3.0074898006964768
"O=C(CN1CCCc2ccccc21)NNC(=O)c1sccc1S(=O)(=O)N1CCCC1
",1.7464,0.6844030414579999,2.4296806517006235
"C#CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)Nc2ccccc21
",2.1141,0.743373879313,2.758262082212541
"C[C@H](NC(=O)[C@@H](C)Nc1ccc2c(c1)CC(=O)N2)c1ccccc1
",2.859,0.78635102287,2.8105457177647537
"COc1ccc([C@@H]2CCN(C(=O)[C@H]3COc4ccc(F)cc4C3)C2)cc1
",3.4015,0.8301500768510001,2.8924564575370404
"C/[NH+]=C(/NCCC(=O)Nc1ccc(C)cn1)N1CCC[C@@H](C)C1
",0.10652,0.558687136339,3.423701068745265
"N#Cc1csc(CNc2cnccc2CO)c1
",2.11918,0.868636755926,2.699784949187494
"Cc1cc(SC[C@H]([NH3+])C(=O)[O-])ccc1N
",-0.97028,0.535420101598,3.9912881128001994
"C[C@H](C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C)[NH+]1CCCCCC1
",-0.5819,0.797854780376,3.9169979449984034
"CC[C@H](NC(=O)N[C@H]1CCCc2cc(OC(F)F)ccc21)c1ccc(OC)cc1
",5.1245,0.646555452206,3.0123350640786573
"CC(C)(C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
",2.0322,0.844742576558,1.9702905414001464
"O=C([O-])CCCc1csc2ccccc12
",1.9739,0.792660070056,2.617913798589248
"C[C@H]1C[C@H](Nc2nc3ccc([N+](=O)[O-])cc3o2)CC[C@H]1C
",3.9726,0.658897419919,3.4359128652695827
"Nc1ccc2c(S(=O)(=O)NC3CCC3)cccc2c1
",2.2528,0.846444575317,2.0384744877915715
"CCc1cc(NCc2nncn2-c2ccccc2)c2ccccc2[nH+]1
",3.4091,0.597668980809,3.2199077850331905
"COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@]34O[C@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2
",2.3837200000000003,0.603822429723,6.431991727495607
"C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cn2)CC1
",0.7170000000000001,0.8270303384250001,3.1999502624843226
"CN(C(=O)CS(=O)(=O)c1nnc(N2CCCC2)s1)C1CC1
",0.5328,0.79853810314,2.737794283562144
"Cc1ccccc1Cn1cc(/C=C2/C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)c2ccccc21
",5.92139,0.345005024058,2.893957954192043
"CC[NH+](CC)[C@@H]1CCN(C(=O)NCc2cc(F)cc(OC)c2)C1
",1.0429,0.832628715813,3.7207243342778082
"CN[C@H](CC[C@H]([NH3+])C(=O)[O-])C(F)(F)F
",-1.7227,0.605828498166,4.958032213106176
"O=C(Nc1cccn(Cc2ccccc2)c1=O)c1cc(F)c(F)c(F)c1
",3.5662,0.707657489171,2.05808470548052
"CC1(C)CN(C(=O)c2ncn(-c3ccccc3)n2)c2ccccc2S1
",3.7984,0.683964517828,2.7112339284843348
"CCN[C@@]1(C(=O)OC)CCC[C@H]([NH+](CC)C2CCCC2)C1
",1.2977,0.7345849827590001,4.794220557577273
"COc1ccc([C@H](CC(=O)O[C@@H]2CCCc3ccccc32)NC(C)=O)cc1
",3.8833,0.761524026858,2.8897683784628487
"C[NH2+]C/C(C)=C/c1ccc(OC(C)C)cc1
",2.0703,0.8109215713240001,3.0572316921315483
"O=C(c1c(O)cccc1O)N1CCN(c2ncnc3sccc23)CC1
",2.0649,0.733785756963,2.4551358515612574
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccncc1)N(CC[NH+](C)C)C3=O
",1.49454,0.7543267492389999,3.636152627416342
"CC(C)CC(=O)N[C@@H](C(=O)N1CCc2c1cccc2[N+](=O)[O-])C(C)C
",2.6708,0.6298269848520001,2.910194490792902
"Cc1cc(C(=O)[O-])c(C#Cc2ccccc2)s1
",1.81982,0.7193407008,2.8982367741482484
"Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)[O-]
",1.31642,0.669583865903,2.8096176257372085
"C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-n3cccn3)nc2)C1=O
",1.673,0.649636212538,2.7641170193173217
"CC1(C)COc2ccc(NC(=O)c3ccc(Br)cc3)cc2NC1=O
",4.0585,0.7844734031380001,2.200307201234564
"CCCCCc1nnc2n1N=C(c1cccs1)CS2
",3.4304,0.7765554772059999,2.781266525942099
"C[C@H](NC(=O)CCC(=O)c1ccc(Cl)s1)c1cccc2ccccc12
",5.395,0.571008165528,2.5056708834773658
"C[C@H]1Oc2c(cccc2C(=O)Nc2ccccc2Oc2ccccc2)NC1=O
",4.4506,0.676763439887,2.605737966009372
"C[C@H]1CN(CC(=O)Nc2cc(-n3cnnn3)ccc2Cl)C(C)(C)CO1
",1.7535,0.895892233866,3.2465066147883093
"COc1ccc(NC(=O)N(Cc2cccc(C)c2)C2CC2)c(OC)c1
",4.20872,0.8228966579479999,1.957597829583236
"OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
",1.0507,0.604611474591,3.71267990956931
"COc1ccc2cc(C(=O)C3=C([O-])C(=O)N(c4nc(C)cs4)[C@@H]3c3ccccc3OC)ccc2c1
",4.20712,0.36509664302,3.224224126715677
"C[C@H]1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)c1cccs1
",3.3881,0.787075457525,2.6561204727711285
"Cc1nc(C)c(CN2C(=O)N[C@](c3cccnc3)(C3CC[NH2+]CC3)C2=O)s1
",1.07564,0.779622874295,4.124742319470666
"CC(C)[C@@H](NC(=O)c1ccc2[nH]nnc2c1)C(=O)[O-]
",-0.5378,0.798585389836,3.3856827836746444
"COc1ccc(F)c(NC(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)c1
",3.6214,0.8332799370999999,2.4527410842915423
"Nc1ccc(SCC(=O)N2CCCCCCC2)cc1F
",3.2927,0.6756589275020001,2.0591765241363778
"NC1=NC=NC2=NC(SCc3ccc4nsnc4c3)=N[C@H]12
",1.4603,0.915084884147,4.0429648054954495
"CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",1.9577,0.731870117463,4.745806173208321
"CCn1cnnc1CNC(=O)NC[C@H](c1ccco1)[NH+](C)C
",-0.424,0.6722531524199999,3.953402358627207
"O=S(=O)(NCCSc1ccccc1)c1cccs1
",2.8187,0.654458395312,2.0453636508439867
"C[C@@H](c1ccc([S@@](C)=O)cc1)[NH+](C)Cc1cccc(-c2ccccn2)c1
",3.2619,0.715584105884,3.9986046541714013
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1
",2.0142,0.751053961312,2.882454948222467
"CCc1ccc(CCC(=O)N[C@@H]2CCc3ccccc32)cc1
",3.9853,0.8561767843970001,2.251934841567655
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N(C)C[C@@H]1CCCO1
",1.4958,0.923516498746,3.5758297098755207
"CC(C)CO[C@H](C)C(=O)Nc1cccc(N2CCNC2=O)c1
",2.2158,0.848604964615,2.7210811569837947
"CO[C@H](C)c1nc(C[NH2+][C@H](c2ccc(F)cc2)C2CCCC2)cs1
",3.9845,0.7922272437160001,4.058279624906207
"CCC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCN(CC[NH3+])CC1
",-1.8779,0.5394958702570001,5.064468905680736
"O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccc2c(c1)OCO2
",3.2511,0.564525865977,2.3780886415519635
"O=C(NC[C@H](O)c1c(F)cccc1F)c1cc(=O)c2ccccc2o1
",2.5346,0.760260015667,2.695570131271825
"CC(C)NC(=O)Nc1ccc(C(=O)Oc2ccc3cn[nH]c3c2)cc1
",3.312,0.493264339381,2.116817650044465
"COCC[NH2+]Cc1ccnn1Cc1nccs1
",0.0977,0.731098645186,3.780253966455941
"CO[C@H](c1ccc(Cl)cc1)[C@@H](C)N[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1
",3.9364,0.602956913645,3.4334830923010737
"CSc1ccccc1NC(=O)CN(C)C(=O)C1C[C@@H](C)O[C@H](C)C1
",3.009,0.8207896074400001,3.165668527308151
"Cc1cccc2c1C(=O)N[C@@H](c1ccc(OC(C)C)cc1)N2
",3.63632,0.8852319391339999,2.7399120360465616
"COc1ccc(C[NH2+]Cc2cc(OC)c3c(c2)OCCO3)cc1OC
",1.7472,0.8337426187010001,2.9619685438689487
"O=C(CCC(=O)N1CCOc2ccccc21)Nc1c(F)c(F)c(F)c(F)c1F
",3.5264,0.474214208901,2.484954797409916
"CCCC[NH+](CC)Cc1cc(Cl)cc2c1OCOC2
",2.4114,0.867046110772,4.176708424700287
"Cc1cccc(C)c1OCC(=O)Nc1ccc(N)cc1Br
",3.66564,0.805969716967,1.943851047487872
"CC(C)CCNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1
",3.4204,0.890806942274,2.4411673081794234
"COc1cc(S(=O)(=O)Oc2cc(C)ccc2C)ccc1Cl
",3.73314,0.780221494822,2.0012452398653675
"O=C(c1ccccc1)N1CCCS1(=O)=O
",0.8623,0.723116923307,2.498467184737983
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O
",2.0561,0.862400691851,3.1875550005364164
"CC(C)CNC(=O)CSc1ncnc2sc3c(c12)CCC3
",3.0443,0.671470989083,2.3865828512014
"C#Cc1cc(F)c(NC(=O)N(C)Cc2cc(Cl)ccc2OC)c(F)c1
",4.272,0.7894184437559999,2.446025444321439
"CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1
",4.96932,0.34394735605300003,2.433112576305467
"CSc1ccccc1NC(=O)c1nc(C)n[nH]1
",2.08732,0.819266812264,2.5599175433790187
"Cc1ccc(C(=O)Nc2nc(C)cs2)cn1
",2.4072400000000003,0.8663601766590001,1.9657884753483332
"CCN(CC#N)C(=O)c1cc(OCC(F)(F)F)c2ccccc2n1
",3.16158,0.775216544158,2.5049719648291795
"C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O
",3.195,0.574220330934,2.935911808487603
"CN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)NC1=O
",-0.4569,0.8280204946709999,2.7515765178485267
"O=C(Cc1csc(-c2ccccn2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1
",4.5695,0.4233753195310001,2.95419508118564
"CCOCC[NH+]1CCN(Cc2coc(-c3cccc(F)c3)n2)CC1
",1.2177,0.782747406187,3.5104587380559535
"Cc1n[nH]c(-c2cccc(CNC(=O)c3cc4ccccc4cc3O)c2)n1
",3.56892,0.507420304404,2.3672052517788487
"CC1=[NH+]C(Nc2nc(C)c3cc(C)ccc3n2)=NC(C)(C)C1
",1.7383400000000002,0.84868811145,3.4652953622308926
"CC[NH2+]Cc1cnn(-c2cccc(Br)c2)c1C1CC1
",2.5955,0.9000305152429999,3.300310481986056
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)[C@@H]2COCCO2)cc1
",1.5688,0.873347626722,2.7769026627291176
"Cc1ccc2ncc(C(=O)N[C@H]3CCCC[C@@H]3n3cccn3)n2c1
",2.75292,0.8015293158419999,3.3927760797557047
"COC(=O)c1ccccc1[N-]C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
",4.0571,0.328512983445,3.1633802128501674
"Oc1n[nH]c(-c2ccccc2)c1/C=N\c1cccc(Cl)c1
",4.1863,0.6842343110439999,2.575508437582233
"OC[C@H]1CCC[C@H]1[NH2+]Cc1cccc2cn[nH]c12
",0.7873,0.758653337195,4.310233534849037
"CC[C@H](C)NC(=O)CC[NH2+]Cc1cccc(O)c1
",0.7604,0.636883514111,3.599901266142042
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)NCc1ccccc1C[NH+]1CCCCC1
",0.7086,0.6131292906520001,4.110353072921654
"CC[C@@H](C)n1nccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
",2.8715200000000003,0.638528726282,2.8775512806177588
"CC[NH+](C)C[C@H]1CCN(C(=O)[C@@H](C)CCOC)C1
",0.0421,0.718260937761,4.426629731095939
"C[C@H]1C/C(=C2/CCC[C@H]([NH3+])C2)CC[C@H]1C
",2.9236,0.587672052938,4.70241288701626
"CC[C@@H](C)n1ncc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1C1CC1
",1.896,0.863357359105,3.4926659058823777
"CN(Cc1ccncn1)C(=O)[C@@H]1C=C(Cn2ccc3ccccc32)N=N1
",2.8082,0.708119218173,3.630422843783828
"CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",0.5005,0.876888845987,3.647761909460456
"Cc1nnc(COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)o1
",3.83402,0.625622761005,2.677683480644504
"CC(C)Cc1nnc(NC(=O)CN2CCc3cc(F)ccc3C2)s1
",2.8725,0.895667844692,2.322665383175538
"CCCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C1CC1
",2.8255,0.820238360436,3.1186776182172444
"COCCNC(=O)CNC(=O)Nc1cccnc1C
",0.27412,0.659827951369,2.0607694079657346
"CCn1nc(C)c2c1cnn2CC(=O)NCCc1ccccc1
",1.92002,0.7606858795010001,2.323327185561247
"COC(=O)c1cccc(-c2nc(C(C)C)cs2)c1
",3.7201,0.7680262994949999,2.009080656761146
"C[NH+](C)CCN(Cc1ccco1)C(=O)[C@H]1C[C@H]1c1cc(F)ccc1F
",1.8346,0.833860736521,3.951471435019253
"C=CC[n+]1c(N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3cc(C)ccc3nc21
",1.1206200000000002,0.388516525318,3.494044727900248
"c1ccc2c(c1)C[C@H](c1nnc(C[NH2+]C3CC3)s1)S2
",2.1534,0.941256755996,4.260386355103217
"C[C@@H](C(=O)NC1CCCC1)[NH+]1CCC([NH+]2CCCCC2)CC1
",-0.4502,0.671370149227,5.046867533875346
"CCN1CCN(C(=O)[C@H](C)Sc2nc3ccc(C)cc3[nH]2)CC1
",2.51602,0.873079178809,2.661446867561832
"N[C@@H](c1ccccc1C(F)(F)F)[C@@H]1CSCCS1
",3.5538,0.881177814289,3.747779932526832
"COCCC(=O)N1CCC[C@@H]1c1nc(C)cc(Nc2cccc(C)n2)n1
",2.93204,0.850404597506,3.0394101071605646
"O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1nnnc1N2
",1.6033,0.666771357071,3.347793193543543
"Fc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)ccc1Cl
",4.3422,0.641230072703,2.4697894173535744
"Cc1ccc(NC(=O)C[C@@H](O)c2ccc(Cl)cc2)cc1S(C)(=O)=O
",3.11412,0.839043633357,2.484995993252572
"Cc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CC=CCC1
",4.0148199999999985,0.716227065387,2.9420388589555313
"O=C(c1cc(-c2ccccc2)on1)N1CC[C@H](c2ccccc2)C1
",3.9713,0.708421879468,2.3932351165128445
"CC(=O)N1CCN(CC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)CC1
",4.0967,0.65358232899,3.5616457625784967
"O=C(NCCc1cccs1)Nc1cc2c(cc1Cl)OCCO2
",3.5369,0.875053398309,2.1962036456482963
"O=C1CCC(=O)N1C[C@H](O)Cn1c2ccccc2c2ccccc21
",2.3044,0.751034395332,2.599802095645161
"CCC(CC)[C@@H](C)n1c(N)nc2c[nH+]ccc21
",2.4298,0.881226827498,4.48844984915926
"Cc1cccc(C(=O)NCC(=O)NCCc2ccccc2)c1
",2.08372,0.8608828767910001,1.5741936868570878
"O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1CCCO
",1.4886,0.621337212454,2.5318303864076004
"CCN(C)C(=O)NCCSCC(C)(C)O
",1.1518,0.68653383755,2.7570053081530297
"CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2OC(C)C)NC(=O)N1
",4.1535199999999985,0.6938772180239999,2.6785406420132336
"Cc1[nH]c2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2c1C
",5.02194,0.486720312408,2.3166963139052985
"CC(=O)Nc1cccc(NC(=O)c2cccn(Cc3ccccc3F)c2=O)c1
",3.2464,0.702709076375,1.9953012155487395
"CN(Cc1ccsc1)c1nc2ccc(N)cc2o1
",3.1079,0.7248554515119999,2.623437911199016
"CCC[NH2+][C@@H](Cc1ccccc1Cl)[C@H]1C[NH+](C)CCN1C
",0.0532,0.7835344871179999,5.215657584956674
"Cc1ccccc1C[NH+]1CCC(N2CCC(C(=O)N3CCCCCC3)CC2)CC1
",2.65692,0.8414155506540001,3.1518870029691897
"COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c([N+](=O)[O-])cc1OC(F)F
",3.9503,0.487082967648,3.4199880950846997
"CCCCN(CC)C(=O)Nc1cccc([N+](=O)[O-])c1
",3.2487,0.6230918049149999,1.9526016062464109
"O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CC1
",3.7358,0.905868315544,2.0348002255758004
"Cn1ccc2c(C(=O)N3CC[C@]4(CCCN(CCO)C4=O)C3)cccc21
",1.6253,0.917802762338,3.4658027830695293
"CC(C)(O)CNc1ccc(Br)cn1
",2.0269,0.86000643293,2.3584151346242117
"CCc1nc2n(n1)CCC[C@@H]2Nc1ccc(C(F)(F)F)cc1C#N
",3.67798,0.903829102083,3.3043625109598933
"C[C@@H](Sc1nnc(-c2cccc(F)c2)n1C)C(=O)Nc1nccs1
",3.197,0.6944719933869999,2.7143840649546256
"COC(=O)[C@@](C)(NS(=O)(=O)c1ccc(Cl)cc1F)C1CC1
",2.0991,0.839730817298,2.9489265514913896
"CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1
",4.73402,0.523622706863,2.7673880574624534
"Cc1noc2ncnc(N3CC[C@@H]([NH3+])[C@H](C)C3)c12
",0.38292,0.805986156095,4.064570647458959
"Cc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)c2cccc(C)c2n1
",3.08072,0.683705736994,2.3058463908165088
"COc1ccccc1N1C[C@H](C(=O)N(C)C)CC1=O
",1.1363,0.8308839692919999,2.4062830795326335
"CC(C)[C@@H]([NH2+]C[C@@]1(CCO)CCOC1)c1cccnc1
",1.1312,0.796579569681,4.331546844436477
"CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Cc1noc2ccccc12
",4.8816,0.3742387937210001,2.3303605967330885
"CC(=O)NCCC[NH+](C)Cc1nc(C)c(C)s1
",0.30084,0.7360344863539999,4.156188716305065
"CC[C@@H](NC(=O)N1CC[NH+](C2CC2)CC1)c1cc(F)ccc1F
",1.4884,0.873431478355,4.011595247739346
"Cc1ccc(C(=O)Cn2cnc3sc(C(N)=O)c(C)c3c2=O)cc1C
",2.36506,0.7274674370730001,2.2929277067648783
"Cc1cccc(C)c1NCC[NH2+][C@@H](C)c1ccccc1
",3.03994,0.7666647969220001,3.260512793436302
"O=S(=O)(c1c(F)cccc1F)N(Cc1ccccc1)[C@H](CO)C1CC1
",2.9266,0.81143883345,2.9201549759923218
"Cc1ccc(C)c(OCC(=O)N[C@H](C[S@](C)=O)c2ccccc2)c1
",2.91824,0.832115848082,2.900301039572009
"CC[NH2+][C@@H](c1cncc(Br)c1)C(CC)CC
",2.9047,0.848629579153,4.070503294519439
"CC(C)Cn1cc(NC(=O)NNc2ncccc2Cl)cn1
",2.7361,0.7377893284649999,2.4958942071336043
"CCS(=O)(=O)[C@@H]1CCc2ccc(OC)cc2[C@@H]1[NH2+]C
",0.679,0.899943506778,4.001715355384879
"Cc1cc(N2CC[C@@H]([NH+]3CCCC3)C2)c([C@H](C)O)cc1F
",1.44482,0.891557105197,4.6098605337467475
"O=C1C[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1
",3.9691,0.857300468669,3.03254602926261
"C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1cscn1
",0.5712,0.639945869815,3.062161406536865
"COc1cccc(S(=O)(=O)NCC#CCOc2ccccc2Cl)c1
",2.7093,0.7956053691249999,2.25114796236106
"COC(=O)C[C@@H]1CCCCN1c1nc(Br)cs1
",2.8276,0.798175184474,3.1258600373753
"CCC(=O)N(C)c1ccccc1C(=O)N1CCN(C(=O)C2CCCC2)CC1
",2.5340000000000003,0.81574598561,2.1952698889635265
"CN(c1cc(Br)ccc1C[NH3+])C1CCCC1
",2.5698,0.906290539438,2.9768653984252538
"O=C1COc2cc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3F)c(Cl)cc2N1
",3.5522,0.858190842669,3.0853972421698472
"O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
",4.2927,0.5272745648730001,2.078983703602397
"Cc1ccc(NC[C@H]2Cc3ccccc3S2)cc1C
",4.43234,0.846201787397,2.7717707557026166
"CNC(=O)c1cccc(NC(=O)NCC(C)(C)c2cccc(C)c2)c1C
",3.76234,0.743292892332,2.1283092294419923
"CN(C)c1ncc(-c2ccccc2)c([C@H]2CCC[NH+]2C)n1
",1.5592,0.936403878773,4.135674588505549
"CCCNc1nc([C@@H]2C[NH+]3CCN2CC3)[nH+]c(C)c1Br
",0.04372,0.835325327282,5.998228053007658
"COCCn1ccc2ccc(NC(=O)C(=O)N3CCC4(CCCC4)C3)cc21
",3.0189,0.833799821286,3.0577669025798655
"CN(C1CC[NH+](C)CC1)[C@@H]1CCC[C@@](C#N)(NC2CC2)C1
",0.55228,0.8104612137549999,4.9332691387011165
"C[NH+](C)[C@@H](CNCc1cccc(Cl)c1)c1ccco1
",1.9084,0.851069338078,3.5469391939310544
"C[C@H](Cc1cccs1)N(C)C(=O)Nc1ccc(N2CCCC2)c(F)c1
",4.5823,0.808531032633,2.739124837973573
"CO[C@H](C)c1cccc(NC(=O)C(=O)N2C[C@H](C)S[C@H](C)C2)c1
",2.6849,0.858768722213,3.5518645961312325
"Cc1ccc(C)c(NC(=O)[C@H](C)O/N=C(/N)CN2CCc3ccccc32)c1
",2.9819400000000003,0.463223031132,2.8797286278990804
"Cc1ccnc2c1nc(N)n2Cc1cccnc1
",1.76522,0.744928232157,2.359042940784814
"C=CCNC(=O)Nc1c[nH]c2ccc(C)cc2c1=O
",2.1440200000000003,0.739530546293,2.345637042218277
"O=C(NCCC(=O)N1CCCCC1)c1ccnc(OC2CCCCC2)c1
",2.9255,0.840181885566,2.2131491250911903
"Cc1ccc(CNC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)s1
",1.64352,0.749412096047,3.589676540253756
"Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2
",3.0144,0.701772001002,3.3091824086973367
"COc1ccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)cc1F
",1.2974,0.819434671787,2.7112448889734626
"CCOc1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1
",2.5044,0.8365526853149999,2.4966744475300477
"CN1CCO[C@@H]([C@H](O)Cc2ccncc2)C1
",0.3156,0.817958211976,3.3090983062979653
"CC(C)c1ccc([C@H](O)[C@@]2(C)CCCO2)cc1
",3.4125,0.8505221419419999,3.3181254713541968
"COCc1ccccc1NC(=O)C(=O)NCC12CC3CC(CC(C3)C1)C2
",3.1041,0.78671903087,3.530855649313532
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)C1
",1.7884,0.527030481919,3.6190312050437337
"Fc1ccc2c(c1)=C1N=NC([S-])=[NH+][C@H]1[NH+]=2
",-3.5769,0.442349199287,5.8504590877554765
"CS(=O)(=O)c1cccc(NCCc2ccc(F)cc2)c1[N+](=O)[O-]
",2.792,0.6420760421289999,2.1978452674793285
"Cc1cc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)nn1Cc1ccc(F)cc1
",3.58542,0.595684312448,2.330912828045081
"Cc1cccc(NC(=O)CN(C)C(=O)C=C(C2CC2)C2CC2)c1C
",3.44674,0.796945887754,2.5177698454101356
"O=C(Nc1ccccc1F)N1CCC[C@H]1c1ccsc1
",4.2562,0.8447738505869999,2.5219896885919635
"O=Cc1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1
",4.353,0.341405274247,2.1581570041826463
"CS(=O)(=O)Nc1cccc(CNC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
",1.1535,0.594259344095,2.1997662452388305
"CC(=O)NC1=NN(C(C)=O)[C@](C)(CCS(=O)(=O)c2ccc(C)cc2)S1
",1.87742,0.861731615203,3.293381632009893
"CCC(CC)N(C)C(=O)c1c[nH]c2ccc(F)cc12
",3.5676,0.8762473465389999,2.3471637364239264
"O=C(NCC1(C2CC2)CCC1)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",3.1355,0.704787112148,2.8381698740790444
"Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)cc(S(N)(=O)=O)c1C
",3.23434,0.834144589762,2.579859202200897
"C[C@H](NC(=O)NC[C@@H](O)c1ccc(F)cc1)c1cccc(-n2cccn2)c1
",3.1052,0.617557377919,2.9283739728684424
"COc1ccc(CCn2cnc3sc4c(c3c2=O)CCC4)cc1
",3.198,0.728396549033,2.125337706383707
"Clc1cc(Br)ccc1Oc1ncnc2sccc12
",4.8995,0.636126632249,2.290533769187181
"Cc1nc(-c2cccs2)sc1C(=O)OCc1nc(N)nc(N(C)C)n1
",2.37022,0.676869896814,2.6553589284843344
"CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(C)=O)cc2)C1
",2.4135,0.777400354941,2.2868929884146816
"CC[C@@H]([NH3+])Cc1nc(C)ccc1O[C@@H](C)c1ccccc1
",3.09302,0.875335435723,3.566454275598116
"CCCS(=O)(=O)N1CCCc2ccc(NC(=O)Nc3ccccc3OC)cc21
",3.8316,0.743331978917,2.2156794044484456
"Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1
",4.00892,0.578492941794,2.060334972523627
"CCC1(O)C[NH+](C[C@@H]2COc3ccccc32)C1
",0.2022,0.8029128162450001,4.13295426814453
"CC[NH2+]CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1
",1.5844,0.477113773428,3.7361499217321192
"Cc1ccc(C(=O)N/N=C2\C[C@H](C)CC(C)(C)C2)c(C)c1
",4.2354400000000005,0.779280932632,2.8942009423636748
"COc1ccc(C(=O)COC(=O)c2cccs2)cc1Br
",3.5589,0.593371956998,1.9729523338529749
"CCOC(=O)C1(C)CCN(C(=O)CCc2cccc(Cl)c2Cl)CC1
",4.1178,0.7031993670209999,2.3539859508431658
"O=S(=O)(NC1CCCC1)c1ccc(-c2nnc(C3CCCC3)o2)o1
",3.2081,0.8745407745899999,2.6073750017922173
"CCOc1cccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c1
",3.2507,0.645201993482,3.583100799388494
"COc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)cc1C
",1.75932,0.812648487228,2.426075790415359
"CCNC(=O)[C@@H]1CCC[NH+](Cn2nc(-c3ccccc3OC)oc2=S)C1
",1.26969,0.750586287394,4.167197172713755
"O=S(=O)(Cc1ccon1)NC[C@@H]1Cc2ccccc2O1
",1.0977,0.904421963678,3.0811499007935543
"Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C
",4.08292,0.35423913150200004,2.129702810934853
"C[C@@H](SCC(=O)N(C)c1ccccc1)c1nc2ccccc2[nH]1
",4.0201,0.743016431672,2.6957379487882966
"C[C@H](c1ccccc1)[NH+]1CC[C@H](NC[C@@H]2CCC[C@@H]2O)C1
",1.1554,0.770231103984,4.624819248327807
"COC(=O)C[C@H]1CSCCN1Cc1cnc(-c2ccc(C)cc2)s1
",3.59902,0.741374071558,3.0160014267488418
"C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1Cl
",3.7856,0.797231489695,2.462468042741545
"CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)c1cccc(C)c1)n2C
",3.1844200000000003,0.570779042482,2.3510029257963527
"CCCCN1C(=O)/C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)c2cc(C)ccc21
",3.1840200000000003,0.604650460708,2.2933661245443204
"CN1C(=O)C(=O)N(c2cccc(Br)c2)C1=O
",1.3741,0.583726323552,2.18135956658268
"N#Cc1c(N2CCOCC2)cc[nH]/c1=N\S(=O)(=O)c1ccccc1
",1.01258,0.908472253344,2.814923773889685
"Cc1cc(C)n2nc(C(=O)NCCC[NH+]3CCC(C)CC3)nc2n1
",0.17584,0.785797751982,3.700974659193637
"COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O
",4.3251,0.563634770788,2.873432201018984
"C[C@@H]([NH2+][C@@H]1CCCNC1=O)c1ccoc1
",0.1826,0.764786255057,4.631148237145632
"CSCc1nc2ccccc2n1CC(=O)N(C1CC1)[C@H]1CCCc2ccccc21
",4.9679,0.556679214982,2.9564015089241007
"C[C@@H]1CCN(C(=O)NCCc2cccnc2)C[C@@H](C)C1
",2.7017,0.91742588336,2.779417289780607
"C[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)C[C@@H](C)O1
",2.3187,0.905802940737,3.0071617965074684
"O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
",3.375,0.414331431115,2.222084143072184
"Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)CC(=O)NC(C)C)C2)cc1
",1.83022,0.877851488108,2.4928634379561494
"Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)cn2)n1
",3.62884,0.689213074592,2.4603325767575552
"COc1cccc(OC)c1OC1CC[NH+](C[C@H](O)c2ccccc2)CC1
",1.8635,0.798509518162,3.598891944998403
"CN(CCOc1ccccc1)C(=O)c1ccc(-c2nc3ccccc3s2)o1
",4.7073,0.4660419975110001,2.1770278118867084
"CCN(CC)S(=O)(=O)c1ccc(N/N=C\c2ccc(O)cc2O)nc1
",1.9693,0.513769525059,2.5261783264776465
"Cc1sc2ncn(CCC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c(=O)c2c1C
",1.87874,0.432232935118,2.7346261517810984
"Cc1ccc(C(F)(F)F)cc1NC(=O)C[C@H]1OC(=O)c2ccccc21
",4.25412,0.808770578706,2.6328673505742617
"COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1
",3.2960000000000003,0.8747903762260001,1.6021064001927687
"O=[N+]([O-])c1ccc(-c2nc3n(n2)[C@@H]2CS(=O)(=O)C[C@@H]2S3)cc1
",1.2971,0.606336136868,3.6617813227787455
"COc1ccc(/C=C\C(=O)N2CCN(c3nccn3-c3ccccc3F)CC2)cc1OC
",3.3906,0.543785465534,2.3937321437337293
"Cn1ccnc1[C@@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(Cl)cc1
",5.5427,0.369340272058,2.769425270632388
"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132
",3.9874,0.502517951254,4.685924457461337
"CN(C(=O)NCCNC(=O)c1ccc(Cl)cc1)C1CCOCC1
",1.8902,0.809742531009,2.143644388358449
"CCC1(CC)CCN(C(=O)CS)C1
",1.9549,0.695939515653,3.0062687609978376
"O=C(c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)N1CCSCC1
",4.2706,0.621744708393,2.606564000898171
"N#CCCC[NH+]=C(c1ccccc1)c1ccccc1
",1.90838,0.64152914764,2.901156910557484
"COC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
",3.3003,0.622991395391,2.6019958515612576
"CCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2CC)CC1
",3.2709,0.417014623133,2.3163003231922463
"COC(=O)C[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",1.5979,0.7525830044990001,2.4762428438931927
"CCCCn1c(C[NH+]2CCCC2)nc2cc(NC(=O)c3cccc(C)c3)ccc21
",3.57582,0.6310054121800001,3.121448987455292
"CCC(CC)N(C)Cc1c(F)cccc1[N+](=O)[O-]
",3.3543,0.566556359123,2.4437250413765312
"CC(C)N(C(=O)Cc1cccc(OCC#N)c1)c1ccc(F)cc1
",3.712180000000001,0.7900742611830001,2.186078728215046
"Cc1c(C(=O)N[C@H]2CCc3c(O)cccc32)cccc1[N+](=O)[O-]
",3.02612,0.665406109035,2.643504382354731
"C[C@@H](NC(=O)c1ccccc1)C(=O)NCC(C)(C)[NH+](C)C
",-0.1558,0.7041870543350001,3.248555207835045
"CCCOc1ccc([C@H]2c3c(nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1
",3.26478,0.733386350153,4.051878671476579
"COc1cccc(NCCc2cccc3ccccc23)c1
",4.503,0.708588042817,1.6598885335835334
"Cc1cc(OCc2ncn(-c3ccccc3)n2)ccc1[N+](=O)[O-]
",3.06292,0.527712717486,2.2579208918549534
"O=C(Cn1c(=O)[nH]c2ccccc21)N1CCC(OC[C@H]2CCCO2)CC1
",1.5162,0.8864342254790001,2.868853410585448
"C[C@@]1(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O
",3.6699,0.581386097211,2.9467509902945643
"CC(=O)NCC(=O)NCC(=O)NC[C@@H]1CCC[C@@H](C)C1
",0.1812,0.6661512413790001,2.8743320781501307
"Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCCN3c3ncnc4ccccc34)CCO2)n1
",1.62522,0.7278839399279999,3.635189554752976
"CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nnc(-c4ccncc4)s3)O2)cc1
",2.4192,0.641217850713,4.053445946464467
"C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCOCC1
",3.5741,0.7647088386769999,2.854087842152424
"CCN(C[C@@H]1CC[NH+](Cc2ccc(F)c(F)c2)C1)CC(F)(F)F
",2.2538,0.7844499385189999,4.364140631157103
"O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",4.0029,0.32949647759100004,2.319350660782737
"CCN(CC1CC[NH2+]CC1)C(=O)c1ccccc1[N+](=O)[O-]
",1.0303,0.658932006713,3.2531168929223906
"C[C@H](NC(=O)C1CCC1)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",1.7708,0.8669912429440001,2.41021231721707
"O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(C(=O)Nc2ccccc2F)C1
",2.3648,0.87733601064,2.7831479734807907
"CN1[C@H]2CC[C@@H]1C[NH+](CC(=O)N[C@@H](c1ccccc1)C1CCCC1)CC2
",1.7855,0.8499710485519999,5.047969410909179
"COC(=O)[C@H](CO)NC(=O)c1cccc(CCl)c1
",0.6891,0.621000759649,2.3873181829395307
"Cc1c(CN2CCNC(=O)[C@@H]2c2cccs2)cccc1[N+](=O)[O-]
",2.63782,0.687821836823,2.950560950402068
"O=C(Nc1ccc(Cc2nnc(-c3ccccc3)o2)cc1)c1cc2ccccc2oc1=O
",4.6861,0.393817273733,2.145406914245364
"CC(C)Cn1c(SCc2ccc(Br)cc2)nc([O-])cc1=O
",3.0277,0.594819859933,2.7537101986815067
"O=C(NCCCN1CCCCCC1=O)Nc1ccnn1Cc1ccccn1
",2.2406,0.733068676066,2.4059538099392874
"CCOc1ccc2c(c1)CN(C(=O)N[C@H](C)CC)CC2
",2.9515,0.90976021759,2.494224910266841
"CNC(=O)[C@@H]1CCC[NH+]1Cc1c[nH]nc1-c1ccc(F)cc1
",0.5091,0.7859710832250001,4.531772567018377
"CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1cccs1
",1.8599,0.852013684504,3.2183399115978952
"NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12
",3.8121,0.412838919372,1.9611583447798075
"Cc1nn(-c2cncc(C[NH3+])n2)cc1Cl
",0.36602,0.818946675835,3.483686964957763
"CCOc1ccc(CN(C)C(=O)N[C@@H](C)c2ncc(C)s2)cc1
",3.75282,0.850156759758,2.7200801035085767
"O=C(Nc1ccccc1C(=O)NCCC1=CCCCC1)c1ccco1
",4.1522,0.747251419236,2.1437757883368107
"Cc1cc([N+](=O)[O-])ccc1C(=O)O[C@H](C)[C@H]1CCOC1
",2.48502,0.479924765226,3.1504999103179623
"Fc1ccc(Nc2ccnc(Cl)n2)cc1
",3.0127,0.7872389237,1.9570755159416624
"CCCN(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccccc1
",3.43742,0.707444307808,2.171727487356179
"CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1C[NH+](C)CC2
",1.0136,0.7435783123890001,4.062598122983515
"O=c1[nH]c(CSc2ccccn2)nc2sc3c(c12)CCC3
",3.1606,0.743770105121,2.4733232730376304
"O=C(NCc1ccco1)[C@H]1CCCN(C(=O)c2csc3c2CCCO3)C1
",2.8347,0.887047068227,3.189120414634031
"COc1ccc(C)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)N2CCCC2)CC1=O
",1.91062,0.740571409077,2.9101578529883234
"CC[C@H](NC(=O)C1(CC(C)C)CCCC1)C(N)=S
",2.7738,0.725507884595,3.168673304603581
"O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CCCCCC2)cc1
",3.4156,0.7422882487960001,1.9374518223362076
"Cn1cc(C[C@H]2CCN(C(=O)c3c[nH]c4nccc(Cl)c34)C2)cn1
",2.6546,0.7917349633759999,3.178003433437805
"COc1ncccc1C(=O)OCCCn1cccn1
",1.5338,0.5879752722079999,2.2034553770909504
"O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C1CCCCC1
",2.6627,0.807481899293,2.447271614788308
"CCOC(=O)[C@H](CC)Sc1ncnc2sccc12
",3.1251,0.472603355067,2.961451528585481
"CC[C@H](C)[C@@H]([NH3+])c1ccc2c(c1)OCO2
",1.7444,0.828304697376,3.5902823286355368
"COc1cccc(NC(=O)c2nc3nc(C)cc([O-])n3n2)c1
",0.76722,0.7781257327009999,2.656275466367898
"CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)cc1
",3.2945,0.7791661770270001,2.3306371304614792
"C[C@H](c1ccco1)N(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccn1
",3.065,0.6325988241699999,2.886985038658945
"CCCN(CC#N)C(=O)C[C@@H](C)NC(=O)C1CCCCC1
",2.22368,0.7333683929629999,2.8278835613780533
"C[C@H]([NH2+][C@@H](C)c1ccccn1)c1ccc(C#N)cc1
",2.33888,0.90870415554,3.7352424757004608
"CC(=O)Nc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1
",1.7033,0.5020952169,2.103902551331778
"C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2ncn[nH]2)C1
",1.7898,0.855074384401,3.4922363370614
"O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc(F)cc2)s1
",3.4537,0.7751852939589999,2.9020154463437944
"COc1cccc(C(=O)C[NH+]2CCC(Oc3ccc(-c4ccc(C#N)cc4)cc3)CC2)c1
",3.5428800000000003,0.572224518231,3.0626753900386183
"O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1
",3.9613,0.608154589922,2.536419013471873
"O=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1
",4.5169,0.572677098027,2.1524404722745327
"COC(=O)c1ccc(C(=O)NC[C@H](O)C2CCCCC2)cc1
",2.1442,0.820222052158,2.356094418180557
"CCOC(=O)C[C@@H](C)Sc1nc2cc(Cl)ccc2o1
",3.915,0.597997250269,2.794333146519348
"CCc1nn(C)c(NCc2ccc(O)c(Br)c2)c1[N+](=O)[O-]
",2.9709,0.62919110006,2.5791326892580795
"N#Cc1ccc(NC(=O)CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
",3.15498,0.805291313269,2.004031742651904
"COc1ccc2c(C[NH2+]Cc3cccs3)c(C(=O)[O-])[nH]c2c1
",0.8651,0.7186626334880001,3.5754750055384044
"CCCN(CCC)c1ccc(F)cc1[C@@H](C)[NH2+]C
",2.7063,0.7881513589200001,3.5779913383555435
"CCCNC(=O)C(=O)NCC1CCN(c2cnccn2)CC1
",0.3354,0.783250729265,2.2934750055384057
"CC[C@H]1CCCC[NH+]1[C@@H]1CCC[C@H]([NH2+]C)C1
",0.3382,0.7081049204950001,6.1897136318537225
"COc1ccccc1-c1nc(Cn2cnc3ccccc3c2=O)no1
",2.5034,0.5694175756750001,2.128852289917422
"O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H]1C[C@@H]1c1ccccc1Cl
",3.2829,0.588855041597,2.858264116580697
"C[C@H](CCCl)Sc1ncnc2c1CCCC2
",3.4649,0.4586484511590001,3.3025696064683596
"CC[C@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccc(F)cc1F
",3.0144,0.84267818105,3.8284485378652326
"CCOc1cc2c(cc1/C=C(\C#N)c1nc3ccccc3[nH]1)OCO2
",3.754480000000001,0.714001737435,2.517697811519108
"O=C(CC[C@H]1Cc2ccccc2NC1=O)N[C@@H](CO)c1ccccc1F
",2.5665,0.7426965304440001,3.0883740957906776
"CC(C)[C@@H]1CN(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)CCS1
",2.1763,0.912345275515,3.366226395008089
"CC[C@@H]1NCCN(Cc2nc(C(C)(C)C)cs2)C1=O
",2.151,0.926348277401,3.2454558605977217
"N#Cc1cccc(S(=O)(=O)[N-]Cc2cccnc2Oc2cccc(F)c2)c1
",4.14728,0.6137326225,2.998204683116743
"CCC[C@@H](C)[NH2+]C[C@H]1CN(C)CCO1
",0.069,0.7005168573739999,4.510236642522913
"CN(Cc1ccccc1N1CCOCC1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
",1.8198,0.553198687492,2.214758738620544
"C[C@@H]1CCCC[C@@H]1CNC(=O)NC[C@H](O)c1cnn(C)c1
",1.579,0.7780902790850001,3.4089809226359464
"C[C@]1(c2ccccn2)NC(=O)N(CC(=O)N2CCCCCCC2)C1=O
",1.6413,0.852398108318,2.7277553905196203
"Cc1nc(C[NH+]2CCC(CNC(=O)c3cc(Br)ccc3F)CC2)oc1C
",2.41794,0.774022567494,3.545372165965241
"CCCOc1cc(CNC(=O)c2c(O)cccc2O)ccn1
",2.2116,0.762774542174,2.2295883695937047
"Cc1ccccc1OC1(C(=O)[O-])CCN(c2ncc(C#N)c(N)n2)CC1
",0.4068,0.8555225360009999,3.051168793994746
"NC(=O)CCn1c(-c2cccs2)nnc1S(=O)(=O)Cc1ccccc1F
",1.995,0.662705595379,2.5617736412023326
"Cc1ccc(N[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
",3.54036,0.6967243694480001,2.610663662535069
"CN(CCCc1cc(-c2ccccc2)n[nH]1)c1cn[nH]c(=O)c1Cl
",2.8824,0.7153817921150001,2.645543171882995
"COc1ccccc1N1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1
",2.2023,0.773931487467,3.0486633356175075
"NC(=O)COc1cccc(CNC(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)c1
",-0.4404,0.582908311228,4.253243916476898
"CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2C)C1=O
",4.0415199999999984,0.7559045505349999,2.2555958676483883
"Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CCOC(C)(C)C1)CC2
",1.22112,0.784441467616,3.226079231552734
"C=CCN(c1ccc(C(=O)NC2CCCCC2)cc1)S(C)(=O)=O
",2.7011,0.8087167517939999,2.157501792204604
"CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
",4.313,0.5557907775100001,3.9246714732380674
"CC(/C=N/n1c(-c2ccccn2)n[nH]c1=S)=C\c1ccccc1
",3.94009,0.564892510353,2.605807511205752
"Cc1ccc(N2C([S-])=C(C#N)C(=O)N[C@@H]2c2ccccc2)c(C)c1
",3.22052,0.843726202479,3.3081981022342912
"CNC(=O)Cc1ccc(NC(=O)NC(C)(C)c2ncc(C)s2)cc1
",2.79682,0.7734842378710001,2.52938105573827
"CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNc1ccccc1
",2.2719,0.658425457774,2.5157790562598805
"O=C(Nc1nnc(C2CC2)s1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
",4.9466,0.667077383085,2.3521276981043364
"Nc1ccc(SCc2cc(F)ccc2[N+](=O)[O-])cc1Cl
",4.2618,0.380058932744,2.2838069842026254
"CC[NH2+]Cc1cc(F)c(OC[C@H](C)O)c(F)c1
",0.8077,0.7925173196430001,3.947205104264931
"O=C(CCc1ncc(-c2ccccc2)o1)NCC1(c2ccc3c(c2)OCCO3)CCCC1
",4.6736,0.56113666305,2.538850973165168
"O=C(Cn1ncc2ccccc21)N1CC[C@H](N(C(=O)Cn2ncc3ccccc32)C2CC2)C1
",2.6781,0.458258894216,3.0876893086251713
"C[NH2+][C@@H](c1ccccc1OC)[C@H](C)c1ccncc1
",2.1282,0.8942026597149999,3.593073244931229
"CC(=O)Nc1cccc(C(=O)OCc2coc(-c3cccs3)n2)c1
",3.7185,0.6945717828460001,2.1939438407793155
"CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)cc21
",3.39352,0.868870208468,2.3576646141030637
"CCSCCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1
",2.6913,0.780165652424,2.5939117196328354
"Cc1nccn1-c1cc(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)ncn1
",3.06452,0.7160570767000001,2.7914015089241
"CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1
",4.82632,0.7767529048690001,2.7201851717950394
"CC[NH+]1CCC[C@H]1CN(C)C(=O)C[C@@H]1CCC[C@H]([NH3+])C1
",-0.2972,0.740255187243,5.54677618601054
"CC[NH2+][C@H](C)c1ccnc(N2CCC[C@H](O)C2)c1
",0.687,0.8409291730480001,4.043801416689727
"O=C([O-])[C@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1
",0.688,0.834618287494,3.034618866310796
"CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OCc1ccccc1)N2
",6.0505,0.4997532750550001,3.2204481379178684
"Cc1c(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCSC2)cccc1[N+](=O)[O-]
",3.02992,0.5961255675630001,3.300854315049824
"COC(=O)Oc1cncc(C(=O)[O-])c1
",-0.4097,0.619521262057,2.9138866585666316
"C[C@H]1CC(N(C)C2[C@@H](C)C[NH+](Cc3ccccc3)C[C@H]2C)C[C@@H](C)O1
",2.6137,0.900677021286,5.087663306077575
"CC(C)COc1ccc(Cc2c([O-])nc(N)[nH]c2=O)cc1
",1.0513,0.8670769009170001,2.7010876522624088
"CNC(=O)c1ccc(Cl)c(NC(=O)NCCCOC2CCCC2)c1
",3.1704,0.649206531831,2.0921635732207875
"COc1ccc([C@H]2SCCN2S(=O)(=O)c2cc(OC)c(C)cc2C)cc1
",3.75694,0.7515642764380001,2.7704594834599434
"CCc1cnc(CNC(=O)NCc2cn(C)nc2CC)s1
",2.0008,0.8615638616590001,2.7732350154778014
"N#Cc1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3
",4.17258,0.5215429460350001,2.3835679510021244
"CC(C)[C@@H](NC(=O)C[C@H]1CCCO1)C(=O)N1CCOCC1
",0.5551,0.820522182633,2.935952059170477
"CC1CC[NH+]([C@H](C[NH3+])CC(=O)N2CCCCC2)CC1
",-0.6857,0.7280987199240001,4.55579816829003
"CC(=O)O[C@@H](c1ccccc1)[C@H](C)c1ccccc1
",4.0945,0.739193175682,2.561565552623536
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2c(=O)cc(C)c3cc(C)cc(C)c32)cc1
",4.15696,0.541063895772,2.8974896651506654
"O=C(NC[C@H](O)c1cccc(OC(F)F)c1)c1ccc[n+]([O-])c1
",1.3848,0.627521689524,2.9437733727393454
"CC(=O)N[C@H](C(=O)Nc1cc(-n2cnnn2)ccc1F)C(C)C
",0.9006,0.8649573323049999,2.7031351515854998
"CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCN(C)CC2)c1C
",2.5533200000000003,0.73879031669,2.206055473656745
"CCc1ccc(C[NH+](C)[C@H](C)C2(C)CC2)o1
",2.0453,0.810626064863,4.5601582269637495
"CCCN1CCc2nc[nH]c2C12CC[NH+](Cc1cc(OC)ccc1F)CC2
",1.8997,0.846707514628,4.4102538848283865
"CCc1nnc(CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)o1
",0.9322,0.831857975081,3.046661983245036
"CC[NH+](C)[C@@H](C)C(=O)Nc1ccc(N)cc1Cl
",0.7838,0.7092370651450001,3.921594472990858
"CC1(C)CCCC[C@@H]1NC(=O)c1ccc(C[NH3+])cc1
",2.1271,0.8633509999240001,3.2234829288125266
"Cc1ccc(C[S@@](=O)CC(=O)N[C@H](C)C(C)C)cc1
",2.40442,0.870301935249,2.9911516763037778
"Cc1ccoc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
",3.19942,0.85875246433,2.0341563242197243
"CCc1nc(CC(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)cs1
",2.1509400000000003,0.862483474022,2.335202800269119
"Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C)c1
",1.98742,0.793526156115,2.1582266207920267
"Cc1[nH]c2ccccc2c1CC(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",1.54442,0.864844671255,4.5804942137293585
"CO[C@@H](C)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(C)o2)c1
",2.79802,0.843783108764,2.826646385167184
"Cc1ccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c(N(C)C)n1
",1.54372,0.621504195826,3.0426938836225723
"COc1cccc(-c2ccc(=O)n(CCC(=O)NCc3cc(F)cc(F)c3)n2)c1
",2.9036,0.6576247763090001,2.1871069477876417
"O=C([O-])c1cccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c1
",-0.5979,0.705929296559,2.510383763649168
"CC[C@@H]1COCCN1C(=O)c1c[nH]c2ncccc12
",1.8139,0.900717174589,2.8954521543040155
"Cc1nc(Cn2cccc(C(F)(F)F)c2=O)n(C)n1
",1.35232,0.837964928611,2.6632371788186346
"Cc1nc(CNC(=O)N[C@H](c2cccs2)C(C)(C)C)no1
",3.02612,0.89958565377,3.086634755012005
"CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1
",5.85762,0.299540758641,2.723693890816508
"COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)n2)cc1
",3.585,0.626786544764,2.1241112170192125
"CC(C)CCNC(=O)C(=O)Nc1ccc(-n2cncn2)c(F)c1
",1.5072,0.8254461878380001,2.269677272973833
"CCCC(=O)NC[C@H]1CCCN(c2nc(C)c(CC(C)C)c(C)n2)C1
",3.42464,0.804801198172,2.8673971164605496
"CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F)C1CCS(=O)(=O)CC1
",2.1039,0.84794682714,3.2737626091790815
"O=C(Nc1ccccc1O)C1CC[NH+](CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1
",3.1265,0.453435301942,3.885968079426292
"Cc1cc(OCC(=O)N[C@H](C)c2ccco2)ccc1C(C)C
",3.96762,0.8477545503280001,2.5093053688375164
"C[C@@H](c1ccccn1)N(C)C(=O)NC[C@H](c1ccccc1)N1CCOCC1
",2.8575,0.845515802543,3.0180465157102163
"Cc1ccc([C@@H](C)[NH2+]CC(C)(C)C[C@H](C)O)c(C)c1
",2.72494,0.810225258839,4.06173683467482
"COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2cccc(Cl)c2C)c1C
",4.10134,0.5696595299130001,2.1926820030810994
"C[C@H]1CN(C(=O)c2ccc(CNC(=O)[C@@H](C)[NH+]3CCCCCC3)cc2)C[C@H](C)O1
",1.3996,0.790888404971,4.083138793191088
"S=C(Cl)Oc1ccc(Br)cn1
",2.7466,0.563704039867,2.780255720912613
"CN(C)S(=O)(=O)N1CCC([C@@H]2CCCCN(Cc3ccccc3)C2=O)CC1
",2.3337,0.772334117715,2.798455348546854
"NC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1
",3.0224,0.446426821606,2.6117426300232585
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S[C@H](C)C(C)=O)c1C
",3.1160400000000004,0.80820410001,3.3705090259082557
"Cc1noc(C)c1CC(=O)O[C@@H](C)C(N)=O
",0.25094,0.760188284505,2.7432790187951617
"CCOC(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2cccs2)CC1
",2.4632,0.7965212455390001,2.132923221391
"Cc1cccc(CN2CCN(C(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)CC2)c1
",1.73872,0.56128098261,2.8322516127350887
"Nn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1
",4.3499,0.446373177927,2.0674223240263583
"COc1ccc(CNC(=O)CNC(=O)C[NH+]2CCC[C@@H]2C)cc1
",-0.5052,0.659011754704,3.7965552380886334
"CCOC(=O)C[NH+]1CCCN(Cc2cccs2)CC1
",0.4018,0.811732994286,3.9814790074508686
"NC(=O)CN1CCC([NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)CC1
",0.5383,0.781237547193,3.776265325458828
"N#Cc1ccccc1Cn1cccc1C(=O)[O-]
",0.77158,0.7871938406610001,2.653148312609787
"CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@@H]5O[C@]5(C(C)=O)[C@@]4(C)CC(=O)[C@H]32)C1
",3.4763,0.523170009307,4.671111440766559
"CCn1nc(C)c(CNC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1C
",1.66694,0.665400574034,2.1873056465607643
"c1cc(C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)c2cc[nH]c2c1
",0.4105,0.7202292228910001,4.66024626552848
"O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3o2)c1
",4.7397,0.524519073244,2.1530504045758114
"CC(C)(C)c1n[nH]c(C(=O)NCCC#N)n1
",0.74568,0.748460680034,2.894610371591624
"CCC[NH2+][C@H](c1ccc2c(c1)OCCO2)[C@@H]1CCO[C@@H]1C
",1.8973,0.906773953571,4.441446987995982
"CSc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)n1-c1ccc(F)cc1
",3.8514,0.7666165169760001,3.0889724517419275
"Cc1noc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)n1
",1.54662,0.928186772357,2.016821432752561
"O=C(NCCCCn1cnnc1)NCc1nccc2ccccc12
",2.1059,0.654511414836,2.5089571810214384
"CCOC(=O)C1(O)CCN(c2cc(C)c([N+](=O)[O-])cn2)CC1
",1.19262,0.511837294257,2.6949464341098337
"CCC12C[C@@H]3C[C@H](C1)CC(OCCCO)(C3)C2
",3.1344,0.7356583628319999,5.123132025559139
"CCCN1C(=O)CC[C@H]([NH3+])[C@@H]1c1ccc(Br)c(C)c1
",2.44152,0.910923261071,3.7385425743197898
"CC[C@H](CO)NC(=O)C(=O)Nc1cccc(C#Cc2ccccc2)c1
",1.912,0.5929902045409999,2.6655413060125763
"O=C(Nc1ccc2nc(N3CCCC3)sc2c1)[C@H]1CC(=O)N(C2CCCC2)C1
",3.6261,0.832136443853,2.7810820977583823
"CCN(Cc1cccc(C)c1)C(=O)N[C@@H](C)CSC
",3.27802,0.8524741217640001,2.7031259789409177
"CC(C)c1cc(N2CCC(C(=O)[O-])CC2)nc(-c2ccc(F)cc2)n1
",2.3724,0.853720994127,2.5877461812315867
"CCO[C@H]1C[C@@H](NC(=O)N2CCc3nn(C)c(=O)cc3C2)C12CCCC2
",1.5858,0.895926246384,4.1956981646310325
"O=C(Nc1cccc(F)c1)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",0.6418,0.7994975685510001,3.609681856445501
"CCS(=O)(=O)c1ccc(NC(=O)C2=Cc3cc(F)ccc3OC2)cc1
",3.0338,0.898438580894,2.304608159253565
"C[C@H]1CN(CCC(=O)NCc2ccccc2Cl)C(C)(C)CO1
",2.8456,0.898740922092,2.9076228972107816
"CC(C)[C@H](CCl)Nc1cccnn1
",2.1519,0.758283513971,3.2682197440051075
"Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)nnn1CC(=O)NCc1ccc(F)cc1
",3.60112,0.602713993016,2.2187008189571227
"CCNC(=O)N1CCCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1
",3.6479,0.483903760478,2.3950577078076325
"O=C(CNC(=O)c1cccc(Cl)c1Cl)NC1CC1
",2.0018,0.894074874884,1.8519730398066727
"C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)CC(C)(C)C
",3.3796,0.837145171145,3.2096230356541664
"C[C@@](CO)(NC(=O)NCc1cccc([N+]2=CCCC2)c1)C1CCCCC1
",3.3257,0.670839753914,3.8082882526907116
"CC(C)c1cc(NC(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@@H](C)C2)no1
",2.5555,0.768507952316,4.322376379743125
"O=C([C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCCC4)C(=O)[C@@H]13)O2)N1CCSCC1
",2.0666,0.549263226079,5.0678601336504006
"O=C(CCC1CCCCC1)NNC(=O)C1CCC1
",2.2944,0.755501853198,2.0066443852679328
"Cc1cc(N2CCC[C@H](OC(=O)c3ccc(-n4cccn4)cc3)C2)nc(C)[nH+]1
",2.5240400000000003,0.651399540395,3.5460439489153543
"CC[C@H](C)CC(CO)(CO)c1ccccc1Br
",3.1077,0.836554561762,3.2074773450676077
"Cc1cccc(C(C)C)c1NC(=O)CN1C[C@H](C)O[C@H](C)C1
",3.1661200000000003,0.915638371595,2.8267104791062887
"CC(=O)c1c(F)ccc(C)c1Cl
",2.99012,0.610363440809,2.077925184236621
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",4.7334,0.364510037063,2.1651390882177832
"CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H]4COc5ccccc5O4)ccc32)cc1
",4.0488800000000005,0.423008204376,3.3285069348992633
"N#C[C@@H](COC(=O)[C@@H]1CNC(=O)C1)Cc1cccs1
",1.10968,0.828921120404,3.7728655526235375
"COc1cc(C)sc1C(=O)N1CCC(NC(=O)c2ccccc2C)CC1
",3.40814,0.87675062434,2.1801508804014915
"C[C@H](CC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)n1ccnc1
",2.1630000000000003,0.8248424115909999,3.177209072921654
"CCOC(=O)[C@H](C#N)/C([S-])=N\Cc1ccccc1
",1.83488,0.35333717837800005,3.4183117276805053
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)Cn1c(C2CC2)nc2ccccc21
",2.7189,0.7514301542649999,3.119973411455605
"O=C(Nc1nc(-c2cccnc2)cs1)c1csc(-n2cccc2)n1
",3.7046,0.59007136651,2.457896075929348
"COc1cc2ncc3c(-c4ccccc4)nn(CC(=O)Nc4ccccc4)c3c2cc1OC
",4.9074,0.390152381971,2.23177229539812
"Cc1cccc2c(CC(=O)Nc3nc4ccc(F)cn4n3)c[nH]c12
",2.8393200000000003,0.6043209338059999,2.5899438407793163
"COc1ccc(C)c(NC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.85582,0.8601683404739999,2.9334522586944303
"Cc1ccc2ncnc(NCCNc3nccc(C(F)(F)F)n3)c2c1
",3.27102,0.677982909309,2.438395548202644
"O=C(c1ccc2ncccc2c1)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",3.4611,0.750319530907,3.0133915594081406
"CC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1
",2.2089,0.864512075874,2.093227209584425
"O=C(NC1CCCCCCC1)c1ccccc1SC(F)F
",4.8439999999999985,0.77043361465,2.0434313127398624
"Cc1ccc(NC(=O)c2c[nH]c3cc(Cl)ccc3c2=O)nc1
",3.13722,0.752665736258,2.1263206276582203
"CN(Cc1cc[nH]n1)C(=O)c1cc(C[NH+]2CCC(Cc3ccccc3)CC2)on1
",1.7075,0.64445922932,3.7899373197112713
"C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C1CC1
",4.19,0.7562359232170001,3.047123754549953
"COC[C@H](C)NC(=O)C1CCN(c2nc3ccc(F)cc3s2)CC1
",2.8029,0.894264442455,2.6548659654071134
"CNC(=O)c1cc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@H]2C)ccc1F
",0.0874,0.428260781029,3.977988006834476
"O=C(COc1ccccc1)N1CC[C@@H]2[C@@H](CCCN2C(=O)/C=C/c2cccs2)C1
",3.6798,0.687573121717,3.1118342606353284
"NC(=O)CNC(=O)c1cccc(NC(=O)c2cccnc2)c1
",0.5489999999999999,0.761921105693,1.7996541264175256
"Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1Br
",3.33942,0.579275982198,2.319904237760541
"Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1
",2.41702,0.4865135180520001,3.3072471010446014
"Cc1cccnc1C[C@@H](NCC1CCS(=O)(=O)CC1)C(F)(F)F
",2.27782,0.8868251961679999,3.275286799937149
"CC(C)(C)Oc1cc(C(=O)NCCC(=O)Nc2ccccc2)ccn1
",3.0175,0.837139208221,2.0418417856271915
"CN(C)c1ncc(NC(=O)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cn1
",-1.3371,0.63131050126,4.17726370808018
"O=C(Nc1ccc(F)cc1OCC1CC1)N1CC[NH+](C[C@@H]2CCOC2)CC1
",1.3834,0.794917946602,3.8798751866035337
"CN(C(=O)CCCOc1cccc(F)c1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",2.7989,0.68727372235,3.1612605988988514
"O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1Cc2ccccc2S1
",3.9068,0.793591823582,2.6597225813939858
"COc1ccc(Br)cc1C[NH+]1CC[C@](O)(C(F)(F)F)C1
",1.5397,0.8708452103669999,4.445175994234047
"CC[C@@H](NS(=O)(=O)c1ccc(CC#N)cc1)C(=O)[O-]
",-0.44052,0.788619300979,3.043553824398627
"Cc1ccn2/c(=N/C(=O)/C=C/c3c(F)cccc3F)[nH]nc2c1
",2.38972,0.73863590986,3.1041840333288637
"CC[C@@]1(c2ccc(NC(=O)c3ccon3)cc2)CCC(=O)NC1=O
",2.0113,0.840745004967,3.0584365536424087
"Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N(Cc1ccco1)C1CC[NH+](C)CC1
",1.28032,0.64669739654,3.5965875488475496
"Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(C(C)C)s2)n1
",3.63952,0.553654194036,2.6305833830596868
"CCCCc1cc(=O)oc2c3c(ccc12)OC[NH+](Cc1ccc(OC)cc1OC)C3
",3.0878,0.59931791577,3.762140788809607
"SCC1(COc2ccc(Cl)c3cccnc23)CC1
",3.977,0.825742375914,2.6053710821005134
"COC(=O)c1ccc(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)o1
",1.6856,0.8705983855600001,2.883381569513281
"c1ccc(COc2ccc(CSc3ncnc4nc[nH]c34)cc2)nc1
",3.6192,0.4122833247860001,2.3680438515612567
"CC(C)CCO[C@H]1CCN(C(=O)Nc2ccc(OC(C)C)cc2)C1
",4.1427,0.783722168144,2.5721510299036368
"C[NH+]1CCc2[nH+]c(CC3CC3)nc(N3CCC[C@H](C#N)C3)c2CC1
",0.20148,0.8844200005230001,5.347691665039986
"CC(C)[C@@H](CNC(=O)C(=O)Nc1c(F)cc(F)cc1F)c1ccccc1
",3.5984,0.776794785501,2.7025429612497582
"O=C(NCCc1ccccc1F)N1CCCCCC1
",2.9538,0.8857052406999999,1.7749949575105326
"CC(C)CN(CC(C)C)C(=O)CN1CCN(c2cnccn2)CC1
",1.7392,0.766446299233,2.3534828613953
"O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1
",4.4482,0.557685638161,2.6327160052909875
"CCCc1cc(N[C@H]2CCC[NH2+]C2)nc(-c2cccnc2)n1
",1.6288,0.887746162169,3.7728950671593684
"CCOc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1
",3.1578,0.513725745038,2.0461164204023063
"O=[N+]([O-])c1cccnc1Sc1ccc(F)c(F)c1
",3.4192,0.6189776539140001,2.2412169644534536
"Cc1nccn1Cc1cccc(CNC(=O)N(C)C[C@@H]2CCCO2)c1
",2.56022,0.875773734181,2.773167768634464
"COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1C[NH+]2CCn1nccc1C
",1.93972,0.688404797128,4.88242631506408
"Cc1ccc(SCCNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1
",1.4683,0.669775353553,2.4839221905562514
"C[C@H]1C[C@H](C)C[NH+](CCC(=O)N(C)CCC#N)C1
",0.30938000000000004,0.783062129524,4.729156943515843
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O
",2.44968,0.772725897107,2.9344154942958434
"COc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3cc4cc(OC)ccc4n3C)CC2)cc1
",2.6626,0.622646675353,2.699621535672316
"COc1ncccc1C[NH+](C)CC1CC([NH3+])C1
",-0.8746,0.732475540023,4.731682582383484
"CS[C@@H](C)C(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1
",2.9464,0.821332808501,3.0503789935476804
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1n[nH]c2c1CCC2
",1.7080000000000002,0.895849881662,3.866960531501656
"C[C@@H](OCC(F)(F)F)C(=O)N[C@H](c1ccccc1)c1ccccn1
",3.2546,0.865271154506,2.969101958056509
"COc1c(Br)cc(Cl)cc1/C=C1\SC(=N)NC1=O
",3.2497700000000003,0.794314361656,3.0154031810939563
"COc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccccc12
",4.5577,0.557221863555,1.8548821448954695
"O=C1CC[C@]2(CCC[NH+](CCc3ccccn3)C2)CN1Cc1ccccc1
",2.1118,0.885879907977,4.410718270061528
"CN(C)C(=O)Cn1cnc(/N=C(\[O-])C(C)(C)F)n1
",-0.4953,0.557889390886,3.6267005323748935
"C[C@@H](/C([O-])=C(/C#N)C(=O)Nc1ccc(F)c(Cl)c1)c1cccc(F)c1
",3.4983800000000005,0.5026264569810001,3.1326224066435118
"CC[C@@H](Oc1ccccc1OC)C(=O)Nc1cc(Cl)ccc1OC
",4.1533,0.783808154136,2.270577665954153
"Cc1ccc2[nH]c3nc(S[C@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4C)nnc3c2c1
",4.1504400000000015,0.270059427949,2.9554996311300776
"Cn1c(CO)cc2ccccc21
",1.6706,0.6813731924009999,2.0897284392358912
"Cc1noc(C)c1CC(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1Cl
",3.71114,0.7879599279009999,2.6475860524241703
"CCCc1ccc(OC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",3.7481,0.602393863087,2.9187161041241563
"Cc1ccccc1-n1ncc(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)c1C
",4.55912,0.594899182954,3.1323883296137893
"CC1(C)C(C(=O)N2[C@H]3CC[C@@H]2CC([NH3+])C3)C1(C)C
",1.4325,0.760525981442,5.0789534524342885
"CC(=O)N1CCc2cc(NCc3ccc(-n4ccnc4)cc3)ccc21
",3.3934,0.780861517183,2.234972627114473
"COc1ccc(CC(=O)N2CCC(O)(Cn3ncc4ccccc43)CC2)cc1OC
",2.6497,0.674958605851,2.4889856606451684
"Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(C(N)=O)cc1
",2.0688,0.912832732301,2.0624083637056625
"COCC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1
",2.3698,0.7513793803380001,2.693256261671353
"COCc1nc2cc(N[C@@H](C)C(=O)Nc3c(C)nn(C)c3C)ccc2o1
",2.76364,0.7004585761669999,2.939882560383019
"O=C(NC[C@@H]1CCC[C@@H]1O)c1ccccc1Sc1ccccc1
",3.7286,0.854522759957,2.7613416480506565
"CCCC(=O)/N=c1\sc2cc(OC)ccc2n1CCSC
",3.3018,0.8044133671960001,2.479863177146642
"CCCCN(C(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)[C@@H]1CCS(=O)(=O)C1
",3.8098,0.637679925739,3.229673323361169
"Cc1nc(CN[C@H](C)c2ccc(F)cn2)sc1C
",3.1448400000000003,0.909946278104,2.955027727680504
"CCn1ccnc(N(C)Cc2ccc(-c3ccccc3)cc2)c1=O
",3.5666,0.703949115522,2.0728241083378443
"C[NH+](C)Cc1ccccc1CNC(=O)NC[C@H]1CCC[C@@H]1O
",0.2913,0.624648064226,3.7666547719102583
"Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)c(C)c1
",2.43654,0.775443542199,2.1805041072492326
"CC(C)c1ccccc1NC(=O)NCCC(=O)N(C)C
",2.4098,0.868045112842,1.93444143641708
"C[C@H]1C[C@H](CC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)CC(C)(C)C1
",2.8263,0.80736164493,3.5047892667080687
"CC(C)c1ccccc1NC(=O)CCc1cn2cccnc2n1
",3.424,0.76924748086,2.2922866261206867
"Cc1ccc(CNC(=O)n2ncc3ccccc32)cc1
",3.10262,0.7637945728659999,1.996298023508148
"CC1(C)C(NC(=O)N2CC[NH+](CC(=O)[O-])CC2)C1(C)C
",-1.919,0.6732614500399999,4.518814020243509
"Cc1cc2ncc([C@@H](C)[NH2+]C[C@@H](C(C)C)N3CCOCC3)c(C)n2n1
",1.32734,0.866716651197,4.168124182271998
"CC(C)CC(=O)NNC(=O)[C@@H](C)[NH+](C)C1CCN(c2ccc(F)cc2)CC1
",0.8912,0.653298884854,3.84727846837294
"CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4c(s3)CCCCCC4)sc2c1
",4.6726,0.638217297937,2.349965522277582
"CC(=O)N1CCC([NH+](CCc2ccccc2)C[C@H]2CCC[NH+](C)C2)CC1
",0.0496,0.758998669593,4.957322400533147
"COC1CC[NH+](CCNC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1
",-0.6362,0.735920810414,5.693500703712022
"FC(F)n1nccc1-c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1
",5.0919,0.432355583701,2.937269083124201
"CCC(C)(C)C1CCC([NH+](C)[C@H]2CCS(=O)(=O)C2)CC1
",1.6832,0.8649603818089999,4.663996507054558
"CN(C)c1cccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c1
",3.965,0.668552899925,2.158295690751993
"CCOc1ccc(C[C@H]2CCCC[NH2+]2)cc1
",1.7437,0.8277698594230001,3.5710711862022237
"CO[C@]1(C)C[C@H](NC(=O)CNC(=O)c2ccc(F)cc2F)C1(C)C
",2.0144,0.865933058361,3.391710791294166
"CN(Cc1nnc2n1CCCCC2)C(=O)C1CCCC1
",2.1531,0.85266158795,2.375248156134143
"C[C@H]1CC[C@](C[NH3+])(N2C[C@@H]3CCC[NH+]3C[C@@H]2C)C[C@@H]1C
",0.1746,0.762752185542,6.137103740905683
"Cc1cc(CN2CCN(C)C(=O)C2(C)C)c(C)n1CCN1CCOCC1
",1.48974,0.8035757867659999,2.8617083356175077
"CS(=O)(=O)c1nc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c2ccccn12
",3.5613,0.487431376678,2.440662697239484
"COC(=O)CN(C)C(=O)c1coc(C[NH+]2CCN(c3ccccc3F)CC2)n1
",-0.0362,0.7172127588770001,3.4873943022089136
"COc1cccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)c1
",3.7243,0.476502645723,2.3549378540673183
"C[C@H](CC(=O)N(C)C[C@H](O)C1CC1)c1ccccc1C(F)(F)F
",3.4283,0.850628215581,3.2844670588277927
"CCC(=O)N1CCCC[C@@H]1C(=O)N1CCn2c(nnc2-c2ccccc2)C1
",2.0784,0.836267471742,2.7984870209230603
"c1ccc(CCn2nnnc2[C@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1
",2.4103,0.494222934313,3.4698225056229868
"CC(=O)N[C@@H]1CCCN(C(=O)c2cccc(N[C@@H](C)C(C)C)c2C)C1
",3.19212,0.8487205578270001,2.9260195798156303
"CO/C([O-])=C1/C(=O)N=C(SCC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C#N)[C@H]1c1ccc(Cl)cc1
",2.82098,0.487821134492,3.7666018681887032
"COc1ccc(NC(=O)c2cc(Br)ccc2F)cc1OC
",3.8577,0.878341657486,1.6800818167186424
"CCN(C(=O)CSc1nnc(-c2ccoc2C)o1)c1ccccc1
",3.78322,0.6152676192409999,2.3947170849264734
"Cc1ccc(S(=O)(=O)NCCNC(=O)Cc2ccccc2C)cc1
",1.94064,0.756815474115,1.8352213229337624
"CC(=O)[C@@H](C)c1nc([C@@H]2C[NH+]3CCN2CC3)no1
",-0.9827,0.785198178272,5.717982882500664
"O=C1c2ccccc2C2=c3c1cccc3=[NH+]C(=O)[C@@H]2[NH2+]C1CCCCC1
",-1.0649,0.7655076058370001,4.369025880221076
"COc1ccc(-c2n[nH]c(SCC(=O)NCc3ccc(C)cc3)n2)cc1
",3.19722,0.616898284511,2.1128054894636605
"COCCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccnc1
",3.38654,0.624106100801,2.8788675776073376
"COc1ccccc1[C@@H]1CN(CC(=O)NCc2cccc(C)n2)Cc2ccccc2O1
",3.65072,0.645795124758,2.7840867745217555
"CC[NH2+][C@]1(CO)CC[C@@H](Sc2ccc(C(C)(C)C)cc2)C1
",2.9431,0.8692942840260001,4.283266949248253
"C[C@@H]1Sc2ccc(C(=O)Nc3ccncc3)cc2NC1=O
",2.7666,0.8891587766519999,2.667867460582297
"CN(CC(=O)N1CCOCC1)C(=O)C[C@@H](O)c1ccc(Cl)cc1
",1.0807,0.8821054479070001,2.651931065047039
"CCCN(Cc1ccc(C#N)cc1)C(=O)[C@H](C)Cc1c(C)n[nH]c1C
",3.51562,0.8201011653460001,3.0139275512431585
"O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
",4.6004,0.511105336544,2.110129131128172
"CC[C@@](C)(C[NH3+])[C@@](C)(O)CCOC
",0.4321,0.651512437624,4.52971533346682
"COC(=O)NCCc1nc(COc2ccc(Cl)cc2Cl)no1
",2.8539,0.8592203012240001,2.2254724887004063
"CC(C)CCN(C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
",3.0083,0.7632618569600002,2.0850065325200813
"COCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O
",4.027,0.301428850962,3.223800062225785
"C[C@H]1CN(C(=O)CCNc2cnc3ccccc3n2)C[C@H](C)O1
",2.0676,0.93963121375,3.0090349368514087
"CC[NH+]1CC[C@@H](N(C)Cc2cc(C)n(Cc3ccco3)c2C)[C@H](C)C1
",2.4912400000000003,0.8702691871160001,4.563875180213162
"CC(=O)N1Cc2ccccc2OC2(CC[NH+](CC(=O)N3CCCCC3)CC2)C1
",0.8575,0.833102826252,3.915378991650398
"Cn1ncc(N2CCC[C@H](c3nnc4ccccn34)C2)c(Cl)c1=O
",1.8604,0.7140885663950001,3.081337212702018
"COc1ccc2ccccc2c1[C@@H](O)CC[NH3+]
",1.5138,0.847242800958,3.0866725373753
"CC(C)n1nnnc1SCCC(=O)Nc1cccc(C#N)c1
",2.24658,0.8229117324140001,2.3459943249286934
"O=C(CSc1ccncc1)N(Cc1ccco1)CC(F)(F)F
",3.3578,0.747794546926,2.4725615705862616
"CC[C@@H](CSC)N(C)C(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-]
",3.3471,0.429679861087,3.2546154763460113
"CCOc1ccc(Cl)c(C(=O)NCCc2ncnn2C)n1
",1.2347,0.878096654366,2.4652801262991844
"C[C@H](C(N)=O)N1CCN(c2nccc(Oc3ccc(F)cc3)n2)CC1
",1.4038,0.891049259629,2.677885834723304
"Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ncccn3)CC2)c1
",3.39742,0.363941671766,2.375473435455495
"CCCN(Cc1ccsc1)C(=O)c1cc(-c2ccccc2)on1
",4.4555,0.642813712563,2.2274995892769347
"CC(C)n1cc(Br)cc1C(=O)Nc1c(F)cccc1F
",4.362,0.845534106791,2.262764513340155
"O=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)cn1)C1CCOCC1
",2.454,0.6242119546930001,2.432338374372435
"C[C@@H](CC(=O)c1cccc(F)c1)C(=O)[C@@H](C#N)c1ccc(F)cn1
",3.44518,0.745555267897,3.3709167790564045
"CC[C@H]1C[C@]1(O)c1ccc(C)nc1C
",2.3159400000000003,0.778951458281,3.682220946478068
"CCCc1n[nH]c(C(=O)N[C@H](C)CC(=O)[O-])n1
",-0.9845,0.695378332517,3.663957947074296
"O=C(NCC1(O)CCCCC1)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.0824,0.73904618706,4.416973343607585
"C[C@@H]1CC[C@@H](NC(=O)CNCC(F)(F)F)[C@@H]1C
",1.6891,0.805525653572,3.3781096467561964
"CC[NH+](C)C[C@@H]1CN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)C[C@@H]1CO
",-0.9496,0.60415037913,5.098709726054362
"NC(=O)c1cc(Cl)nnc1N1CCC[C@@H]([NH+]2CCCCCC2)C1
",0.6566,0.863711690695,4.296378508228857
"C[NH+](CN1CCCCC1=O)[C@H](CO)C(C)(C)C
",-0.1219,0.745403817036,4.429197549913934
"COCCNC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2ccc(F)cc2)CCO1
",3.9901,0.558147828451,2.8924847959652418
"Cc1nc(-c2cccc(Cl)c2)[nH]c1/C([O-])=N/S(=O)(=O)CCCF
",1.83482,0.6329765042809999,3.3582474652815257
"Nc1cccc2oc(NC[C@H]3CCCO3)nc12
",2.0009,0.797147378047,3.0354554989137608
"CCc1nn(C)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
",2.3449,0.6620090264630001,2.547300671397968
"CCN1CCO[C@H](C(=O)C2CCC(C)CC2)C1
",2.1025,0.7581886923800001,3.0083292681445304
"CC(C)(NC(=O)C[C@H]1CCOc2ccccc21)c1cccc(F)c1
",4.1334,0.881604542379,2.8245465083935404
"O=C(NCCc1ccccc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
",2.3394,0.7835868244059999,3.1500762905138204
"COc1ccccc1CNC(=O)Cc1csc(-c2ccccc2Cl)n1
",4.331,0.670990439,1.9579050823304875
"CC(C)[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)[O-]
",1.4873,0.714846038598,2.9228458803172863
"COc1cccc(C[C@@H](NC(C)=O)C(=O)N2C[C@H](C)O[C@H](C)C2)c1
",1.3782,0.892671448728,3.0213802045699936
"COC(=O)Nc1cc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)ccc1F
",2.51,0.898091857607,4.008297390175777
"CCC[NH+](CC(=O)[O-])[C@H]1CCOC2(CCCCC2)C1
",-0.0869,0.7821192276719999,5.411940418414691
"Cc1cc(NC(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)no1
",0.6348199999999999,0.86420440625,2.7497198213976706
"O=C1NCCN[C@@H]1c1cccc(C2CC2)c1
",1.3245,0.791346076093,2.8970217803814027
"COc1ccc([N+](=O)[O-])cc1CSc1nc2scc(-c3cccs3)c2c(=O)n1C
",4.9326,0.17320723879,2.535008448725728
"COC(=O)[C@](C)(NCC(=O)NC1CCCC1)C1CC1
",0.9765,0.7147405051219999,2.941500831011924
"O=C1/C(=C\[C@@H]2C=CC=N2)C([O-])=NC(=S)N1C1CCCCC1
",1.1406,0.574495302612,4.260260537505373
"Cc1ccc(-c2c([O-])[nH]c(C[C@@H](C)[NH3+])nc2=O)cc1
",-0.00818,0.8345086703489999,3.776197576574052
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)NCc2ccccc2)c(OC)c1
",3.0165,0.795019056704,2.3441258078897143
"Cc1ccc(N2C(N)=[NH+]C[C@@]23CCCOCC3)cc1
",0.14962,0.775163239418,4.233429910538059
"Cn1ccnc1C(=O)C1(N2CCCCC2)CCCC1
",2.4015,0.7844220749680001,2.869578733734308
"O=C1N[C@H](c2cc(Br)c(O)c(Br)c2)N2CCOC[C@@H]12
",1.7464,0.7708279972419999,3.7045306227735133
"Cn1cc(C[NH+](CCc2ccccc2)[C@H]2CCOC2)c(-c2ccncc2)n1
",1.8986,0.701596044428,4.036673083757553
"C[C@H]1CCCC[C@@H]1[NH+]1C[C@@H]([NH3+])C[C@@H](C)C1
",0.1003,0.634506721283,5.954828256697753
"Cc1ccc(C(=O)NCCNC(=O)N(C)Cc2nccs2)cc1F
",2.16202,0.786887485305,2.299823848766138
"Cc1sc(=N)n(C)c1-c1ccc(Cl)cc1
",3.19489,0.7790831736130001,2.5338396854080454
"CC[C@@H]1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1
",2.2431,0.872144411371,2.593850537505375
"COC(=O)Nc1cccc(C(=O)N(C)c2cccc(C(C)C)c2)c1
",4.2649,0.875663456928,2.0126992375564523
"COc1cc2nc(CN3CCC[C@H]([C@H](C)O)C3)[nH]c(=O)c2cc1OC
",1.5331,0.860888059264,3.1559584679862853
"Cc1ccc(-c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c(C)c1
",3.98244,0.544566806065,2.094245521890928
"C[C@H](CCNC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1
",3.5534,0.8656119050229999,2.7423261507383163
"CC[C@H](C)CS(=O)(=O)Cc1nc(C)c(C)s1
",2.72084,0.8145344572100001,3.244282315498461
"COCCOc1ccc(NC(=O)N2CCC[C@@H]3CCC[C@@H]32)cn1
",2.9032,0.8406319341290001,3.0026532439174773
"Cc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",3.57102,0.697081771932,1.9914202675323285
"CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccn(C)n1
",3.4846,0.7066206727300001,1.9720160815819927
"Cc1ccnc(-c2ccc(NC(=O)N3CCC[C@H]3c3c(C)n[nH]c3C)cc2)n1
",4.16096,0.690595382519,2.985557538658945
"O=C(Oc1ccc2c(c1)CCC2)c1cccc(-n2cnnn2)c1
",2.3702,0.549027556098,2.1998381892634282
"COCOc1ccc(OC)cc1C[NH+]1CCC([C@@H](C)O)CC1
",0.8536,0.744923300573,4.047859926865422
"Cc1c(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cccc1C(N)=O
",2.23602,0.897553842843,2.934522442756561
"CC(C)[NH+]1CCN(c2ccc(C(=O)N3C[C@H](C)OCC3(C)C)cc2)CC1
",1.4394,0.895330729456,4.0476517911522505
"Cc1nnc(SC[C@@H](O)CN2CCOCC2)s1
",0.63172,0.810202516011,2.9097850373753005
"O=C(CSc1nnc(-c2cccnc2)o1)N1N=C(c2cccs2)C[C@@H]1c1ccco1
",4.2561,0.398978267371,3.1527302583680084
"COc1cc(C(=O)[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)ccc1F
",3.94554,0.65839052102,3.090236368508961
"CN(CCC#N)C(=O)CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1
",-1.0340200000000002,0.691335963269,4.325038162134799
"NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1
",1.8973,0.835361062438,1.872264673063748
"C/C(=N/[NH+]=C(\N)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1cccs1
",2.2395,0.329860019427,3.809091801988149
"CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl
",3.9793,0.5961520733910001,2.1772251360507795
"CCc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
",1.9254,0.594364521061,3.0783626571284683
"COC[C@H]1CCCN1Cc1cn2cc(C)ccc2[nH+]1
",1.67262,0.843964724022,4.102733552905415
"COC1CCN(C(=O)Nc2ccc(Cl)c(F)c2)CC1
",3.1218,0.895557831206,2.000799886920744
"Cc1cccc(OCC(=O)O[C@H]2CC[C@H](S(C)(=O)=O)C2)c1
",1.88272,0.7813915644130001,3.0563329969936124
"COCCCN1[C@@H](C)[C@@H](C)[C@@H](C2[NH+]=c3ccccc3=[NH+]2)[C@H]1NC(=O)c1ccc(Cl)cc1
",-1.1709,0.498719540567,4.856834024291429
"CCOC(=O)C(=O)[C@](Br)(C(N)=O)c1c(C)cc(C)cc1C
",1.81956,0.379992056151,3.3107646400694763
"CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCC[C@H]2c2cccnc2)c1=O
",3.7972,0.590601196865,2.9003135051346027
"Cc1cnn(-c2ccc([C@H](C)N[C@@H]3CC[NH+]4CCC[C@@H]4C3)cc2F)c1
",2.18012,0.895124128994,4.764896242180361
"CCC(=O)N1CC[C@H]([NH2+]Cc2ccc(CO)o2)[C@H](CC)C1
",0.8724,0.830657148703,4.234470181725887
"C[C@H]1CCC[C@H](C)N1C(=O)c1cc2c(cc1O)OCO2
",2.524,0.8552952688809999,3.0795243458823998
"Cn1nccc1CSCCCCC#N
",2.34718,0.675951047411,2.8154182779998305
"O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1
",3.5246,0.692646736303,2.334899332973027
"CCc1onc(C)c1NC(=O)N[C@H](C[NH+](C)C)c1ccccc1
",1.55272,0.7638506096619999,3.707858228508577
"Nc1cccc(SCCOc2ccccc2Cl)c1
",4.0933,0.489502640689,1.9051207514357011
"Cc1csc(NC(=O)C[NH+]2CCC[C@@H]2c2cccc(F)c2)n1
",1.94912,0.909503325717,4.187478061523874
"O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
",1.8197,0.617843458211,3.0974368740790457
"C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1CCC(=O)NC1
",1.6637,0.919246586538,3.3452490552843983
"Cc1ccc(-c2n[n-]c(NC(=O)c3csc(COc4ccc(Cl)cc4)n3)n2)s1
",4.4119199999999985,0.4659431070040001,3.2059289121840315
"CCC[NH2+][C@H](c1ccn(C)n1)[C@H]1CCO[C@]2(CCOC2)C1
",1.0203,0.894263780494,5.357963173669439
"CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1
",3.3767,0.810833312818,3.1272198884912834
"CC[C@H]1C=C(c2nc(-c3cncc(Br)c3)no2)C(=N)S1
",3.78017,0.883598746224,3.900591335946425
"CCC[C@H]1C[C@H]([NH+](C)CC2CC[NH2+]CC2)CCO1
",-0.1778,0.7251522116169999,5.86163310629217
"CN(Cc1cccc(C#N)c1)C(=O)CS[C@@H]1CCS(=O)(=O)C1
",1.43698,0.8198358456999999,3.0084660245752195
"CCC[C@@](C)(CO)NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.6502,0.724720707297,4.264435801395157
"Cc1cc(C)cc(NC(=O)C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.0888400000000003,0.8161415642409999,3.0455477400597992
"CCNC(=O)c1ccc(NC(=O)[C@@H](O)c2ccccc2)cc1
",2.1084,0.79392015822,2.1549812668157937
"Cc1ccc(C(=O)CC[NH+](C)C[C@@H]2CCCCO2)cc1F
",1.79072,0.8168189735,3.8858310682969432
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OC1CCCCC1
",3.3797,0.761382173704,2.03418364650779
"Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)CCN4CCCCl)C([O-])=NC2=S)cc1
",3.46032,0.3985138759570001,3.007899010113756
"CC(C)CN1Cc2cccc(C(=O)N3CCC4(CC3)NC(=O)c3ccccc3O4)c2C1=O
",3.0531,0.797770985616,3.2681645597227345
"C/C=C/CCNC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",3.1523,0.459086363528,2.508861049494449
"CC[NH+](C)CCNc1nc2c([N+](=O)[O-])cccc2o1
",0.6825,0.6028657073070001,4.143353465822685
"N#Cc1ccc(F)c(CSc2nnc(Cc3ccccc3)o2)c1
",3.96348,0.641490627661,2.25518156401861
"O=C(COCc1ccccc1)Nc1cc(Br)cc(Cl)c1O
",3.9634,0.7562451986480001,1.9899299307320408
"Cc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(=O)[O-]
",1.5642200000000002,0.581142329228,2.8815456516079987
"COCc1cc(C(=O)N[C@H](C)c2cn(C)nc2C)no1
",1.35392,0.90215756143,2.944000404772336
"COc1ccccc1CN1CCO[C@H](CN(C(=O)c2ccc(F)cc2)C2CCCC2)C1
",4.1201,0.6426758342960001,2.7028667745217554
"O=C([O-])[C@@H]1C=C[C@H](NC(=O)N2CCO[C@@H]3CCC[C@@H]32)C1
",-0.3561,0.7255107478560001,4.4785098904639815
"Cc1cc(C)c(-c2csc(NC(=O)c3snnc3C)n2)c(C)c1
",4.1475800000000005,0.745083296456,2.4539695806661417
"Cc1cc(C#N)ccc1C(=O)Nc1ccccc1C(=O)C(C)C
",3.9577,0.839379389497,2.035278234512296
"COc1ccc2c(c1)OC[C@@H]([NH2+][C@@H](C)c1cnn(C(C)C)c1)C2
",2.1007,0.922640326791,4.149344587201059
"CCC(CC)[C@@H](O)[C@@H]1CC[C@@H](CC)C1
",3.6098,0.697066592827,3.5548681040490733
"Cc1cc(C(=O)N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C)C3)no1
",2.85132,0.8126306188179999,3.5689596761043108
"CC(C)CCOc1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1
",2.1383,0.6612514636300001,3.3821719449984045
"COc1ccc(N2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1OC
",4.6115,0.552020200298,3.9436392493267984
"CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc12
",2.2872,0.586175801968,3.0812236348602067
"Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1nccs1
",3.07144,0.710981514383,2.1940334792675404
"CC1(C)CCC[C@H](N2CC[NH+]3CCCC[C@@H]3C2)[C@H]1[NH3+]
",-0.0714,0.7059748867039999,5.734204846964133
"CC(=O)NC[C@@H]1C[NH+]2CCN1CC2
",-2.2948,0.5369563905,5.5922882588560325
"CCn1cc(C(=O)NCc2ccc(N3CCC(C)CC3)[nH+]c2)c(C(C)C)n1
",3.0068,0.841125014518,3.385186488153812
"CCCc1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C)n(C)n1
",3.25812,0.7619279235359999,2.330118708704114
"CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)[C@@H]1CCS(=O)(=O)C1
",1.3588,0.714945506532,2.842140252690712
"CN1CCO[C@@H](C(=O)N2CCN(CC3CC3)c3ccccc32)C1
",1.5802,0.8560392053620001,3.0605924942428433
"Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
",3.28012,0.629925973341,2.6793124890271383
"CSc1ccc(Cl)c(C(=O)NCCCCC(N)=O)c1
",2.4473,0.599720250577,2.0145684701517355
"CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(C)c(C)c2)s1
",3.52684,0.826830421099,2.797019098844558
"COc1ccc(CCNC(=O)c2cn(C)c3ccc(OC)cc23)cc1
",3.168,0.740368790018,1.914240618625179
"Cc1ccn2c(=O)cc(CSCC(=O)Nc3cccc(C)c3C)nc2c1
",3.49166,0.733013650024,2.3232328614341546
"CC[C@H](C)[C@@](C)(O)C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C
",1.76764,0.8607699159309999,4.595722719364456
"CCC[NH2+][C@@H](c1[nH]cc[nH+]1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.4467,0.8163507212989999,5.699238146021362
"C/C=C/CN1C(=O)[C@@H]2C(=Nc3nc(C)cn32)N(C)C1=O
",1.24632,0.770204602972,4.151750055121985
"C[NH+](CC(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1)Cc1ccccc1
",1.99968,0.8724380877179999,4.105130400533148
"COCCCNc1ccc(N)c(OC(C)(C)C)n1
",2.2895,0.762552644223,2.4014223333702507
"CCN(CC)C(=O)N[C@@H](C)c1ccc(OC(C)C)cc1
",3.5862,0.842338817378,2.401877840669771
"Cc1nc(SC[C@H]2CC2(Cl)Cl)c(C#N)cc1C(=O)Nc1ccccc1
",4.7999,0.560699721601,2.979910159938811
"O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1
",2.9128,0.5518961710360001,2.7189885052610983
"Cc1c(C#N)c(NC(=O)CSc2ncnc3c2cnn3C)n(C2CCCC2)c1C
",3.49922,0.499652840323,2.765457416830793
"N#Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl
",3.4343800000000004,0.3472239825110001,2.39328635778055
"CC[C@@H](CNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
",2.5926,0.8225417950280001,2.3980589658175617
"COCCN(C(=O)C[NH+]1[C@@H](C)C[C@H]2CCCC[C@@H]21)[C@@H]1CCS(=O)(=O)C1
",-0.1156,0.727078245115,4.859219341103447
"Cc1cc(O)cc(O)c1C(=O)Cc1ccc2cccnc2c1
",3.37982,0.7121534161249999,2.270789610288494
"COc1ccc(Br)cc1NC(=O)CCOc1cccc(C=O)c1
",3.6778,0.72671407504,1.9565764593643669
"CC1(CNc2ncnc(-n3cccn3)c2N)Cc2ccccc2C1
",2.4615,0.771077140401,2.86661060618782
"Nc1ccccc1OC[C@@H](O)CN1CCc2ccccc21
",2.0712,0.828906913163,2.510584270166156
"COCc1nc(CN(C)CC(C)(C)c2ccc(C)cc2)cs1
",4.00752,0.743795150325,2.4562852739585086
"COC(=O)[C@@H](C)NCC(=O)Nc1ccc(F)cc1
",0.9153,0.7780475444600001,2.225719438826502
"COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccccc1C(=O)[O-])n1c-3nc2ccccc21
",4.10372,0.422136897042,3.675664440204118
"C=CCNC(=O)CN1CCN(C(=O)c2ccco2)CC1
",0.3396,0.8060763616750001,2.116744945189009
"CCN1C[C@H](C(=O)N(C)Cc2ccccc2N2CCOCC2)CC1=O
",1.35,0.817200266483,2.7398541987536404
"Cc1nc(=O)c(-c2ccccc2)c(C)n1N1CCC(C)CC1
",2.8950400000000003,0.848248267949,2.582437501107352
"O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1
",4.5409,0.669171766461,1.7428114045240353
"CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)CC1
",2.5389,0.8615322452959999,2.04957028026368
"O=[P@]([O-])(O)CCCCc1ccccc1
",1.555,0.60142974065,2.8683895737712604
"Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2Cl)o1
",5.689019999999998,0.539888168618,2.2943931069272767
"Cc1cc([C@@H]2[C@H](C(=O)[O-])CCCC(=O)N2C)ccc1Br
",1.80702,0.8314141019689999,3.51737086602892
"COc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)[O-])cc1
",1.9785,0.815455773379,2.3297825614353727
"Cc1ccc(-c2nc(CSC[C@H](C)CO)cs2)cc1
",3.98012,0.843796012807,2.6938776554695174
"O=C(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)Nc1ccc(F)cc1
",4.8083,0.62266792263,2.6684774073268613
"C[NH+](C)[C@@H](CNC(=O)C(=O)NCc1ccc(F)cc1)c1ccccc1
",0.4439,0.680315350029,3.1817343070960016
"Cc1nnc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)s1
",0.36442,0.7709022952689999,2.8432164381490885
"CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]C2CCC2)C1
",1.7494,0.854580386691,3.6840221327870712
"Cc1cccc(OCCN(C)C(=O)N[C@H]2C[C@H]2C)c1
",2.42362,0.8851084445890001,2.8211789648523347
"Cc1c(Cl)cccc1S(=O)(=O)[N-]c1cccc(C(=O)N2CCOCC2)c1
",3.51492,0.777546970349,2.9716330721823123
"O=C(NCc1ccc(Cn2cncn2)cc1)NC1CC[NH+](C2CC2)CC1
",0.3353,0.7150877502449999,3.3519406230668998
"CCc1cc(C(=O)NCc2cccnc2)nc2cc(-c3cccs3)nn12
",3.3452,0.579255776457,2.5254418376417984
"N#CCCN(C(=O)CC1(O)CCCCC1)c1ccc2c(c1)OCCO2
",2.78978,0.882514175168,2.7361166207920267
"CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccs2)cc1
",2.8905,0.817992889058,2.2929478919701154
"CNc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc12
",4.0643,0.471491249463,2.0897282420624137
"C[C@](NC(=O)Cc1cccc(F)c1F)(C(=O)[O-])C1CC1
",0.5421,0.873542396645,3.224521914206297
"COc1ccc(C2=C(C)C(Nc3ccc(C)cc3)=NS2(=O)=O)cc1
",3.58862,0.902492591047,2.262269772991166
"COc1ccccc1NC(=O)[C@@H](C)N[C@H](c1ncccc1C)C(C)C
",3.71252,0.783043147537,2.8784398631128987
"C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)NCc1ccco1
",-0.0037,0.8029591126029999,2.786562341218902
"O=C(NCc1ccco1)NNC(=O)c1ccccc1O
",1.1294,0.638331067151,2.032633204298321
"COc1ccc([C@@H]2CCN(C(=O)Cc3csc(-c4cnccn4)n3)C2)cc1
",3.1673,0.67043804949,2.784642080469162
"CC(C)[C@H](c1ccccc1)N(C)C(=O)C1C[C@H](C)O[C@@H](C)C1
",4.0457,0.809174988091,3.4266994990254744
"CC[C@H](NC(=O)N(C)[C@H](C)Cc1ccsc1)c1c(C)nn(C)c1C
",3.82214,0.8358685219930001,3.5288859022409125
"[NH3+][C@H](Cc1cccs1)c1ccc(Cl)cn1
",2.3222,0.878839705927,3.4793954026034184
"Cc1cscc1C[NH2+][C@@H](C)C(N)=O
",-0.00628,0.7242812226049999,4.565035128620494
"CCc1onc(C)c1NC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC1
",5.0487199999999985,0.770768717862,2.563119517276732
"C=CCN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2cc(Br)ccc21
",2.3912,0.409806772251,2.7568797525534467
"CCN(C(=O)[C@@H](C)[NH+]1[C@@H](C)CC[C@H]1C)C1CCC([NH3+])CC1
",0.2322,0.785614300456,5.390817472589735
"C[C@H](NC(=O)NC1CCCC1)c1cc2c(cc1Br)OCCO2
",3.5231,0.8374289514669999,2.752964889644577
"CN(C)/C=C1/N=C(SCc2c(Cl)cccc2Cl)NC1=O
",3.1154,0.8551566436650001,3.0154453058809465
"CCOC(=O)c1c(NC(=O)c2nnn(-c3ccc(C)cc3)c2C)sc2c1CC[C@@H](C)C2
",4.49944,0.567088643902,2.8589797188188384
"Cn1cccc1[C@@H](CNC(=O)NCCc1ccccc1)[NH+]1CCCCCC1
",2.067,0.690590976959,3.7455248458050914
"CC(C)(C)OC(=O)N1CC[C@@H](COc2nccs2)C1
",2.7789,0.851101079679,2.9614222611782743
"CCc1nn(C)cc1NC(=O)C(=O)N[C@@H](CO)Cc1ccccc1
",0.6408,0.689714805659,2.8941629702021436
"O=C(Nc1ccc(CC(=O)N2CCSC3(CCCCC3)C2)cc1)C1CC1
",3.8559,0.8453773444329999,3.0191682526907115
"CCc1ccc(C[C@H](O)c2cncc(Br)c2)s1
",3.7441,0.905679593047,2.949488883529145
"COCc1cccc(C[NH2+][C@@H]2CCc3cc(N)ccc32)c1
",2.1661,0.8290361906929999,3.5966652285520313
"COc1ccc(OCC(=O)NCCc2ncnn2C)cc1
",0.5614,0.8214947582600001,2.029225158893708
"COc1cccc(-c2cc(C[NH2+][C@@H]3CCOC4(CCOCC4)C3)on2)c1
",2.1418,0.8888626257009999,4.317500166766913
"Cc1cc([C@@H](NCc2cccc(N(C)C)[nH+]2)C(C)C)c(C)s1
",3.73194,0.853999438872,4.151478735798424
"C[C@H](Cc1ccco1)NC(=O)c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1
",1.4981,0.670423444786,2.8873198300377036
"C[NH+](C)C[C@@H](NC(=O)Nc1c[nH]nc1-c1ccccn1)c1ccccc1
",1.479,0.547809762075,3.723738098844557
"CCC[C@@H]1NN=C(NC(=O)c2cnn(-c3ccc([O-])nn3)c2C(F)(F)F)S1
",1.2181,0.801194933976,4.0421502635266116
"CC[NH2+][C@@H]([C@@H]1CCOC2(CCCC2)C1)[C@]1(C)CCCO1
",2.2468,0.860105791525,5.3127292521813425
"Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](c2ccco2)[NH+]2CCCC2)cc1
",3.65962,0.485498915725,4.083879053503389
"C[C@H](c1ccco1)N(C(=O)NCc1ccc([N+]2=CCCC2)cc1)C1CC1
",4.2234,0.759706814991,3.6122950219214816
"CC(C)=C(F)C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
",1.3687,0.421471557492,3.4681331581513835
"COc1ccc(-c2csc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)n2)cc1
",3.8667,0.526000755466,2.567665392913224
"Cc1ccccc1NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12
",5.03592,0.481506548354,3.040961417147251
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=C(c2cc[nH+]cc2)N1C1CC1
",-0.8425,0.685870720782,5.628011934536959
"CCc1cccc(O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
",3.5718,0.59737255308,2.372144273651184
"CC/[NH+]=C(/N[C@H]1[C@H]2CCO[C@@H]2C1(C)C)N1CCc2ccccc2C1
",0.9043,0.635379101555,4.35539145418994
"O=C(NCc1cccc(C(F)(F)F)c1)c1nc(N2CCCC2)ncc1Cl
",3.679,0.849503601873,2.230937814015821
"Cc1ccc(C)c([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c2[nH]c2ccccc32)c1
",1.11214,0.752026229316,4.072695944009099
"CC1=C/C(=N\OC(=O)c2ccccc2Cl)C(C(C)C)=CC1=O
",3.9642,0.464809392314,2.730900280263679
"CC(C)(C)c1cc(NC(=O)c2cccc(OCC(F)F)n2)c(C#N)s1
",4.2084800000000016,0.8270618199840001,3.025407571018272
"COc1ccccc1CCC(=O)Nc1ccn(C)n1
",2.0,0.897710470916,1.9317950973706708
"CCc1nn(C)cc1CNC(=O)N(C)C[C@H]1CCOC1
",1.1604,0.8913358369859999,3.1662875476294783
"CS(=O)(=O)N1CCC[C@@H](CCC=O)C1
",0.6371,0.663782046736,2.9037658428463136
"CCCOC[C@H]1CC[C@H](Br)C1
",2.9766,0.518271682446,3.3808759197552227
"COc1cccc(CN2C[C@H]3C[C@@H](c4ccc(O)c(OC)c4)[NH+]4CCC[C@]34C2=O)c1
",1.9303,0.796912963966,4.907218039893825
"CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2N=C=S
",2.483,0.489804023765,5.189920315146853
"COc1ccc(NC(=O)N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)cc1
",3.1976,0.888032774886,2.38941177036223
"COc1cc(OC)cc([C@@H](C)C[C@@H](C)Cl)c1
",3.8247,0.7084322971060001,2.924727815514734
"Cc1cccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])n1
",3.03192,0.535313120735,2.57725305968712
"COC(=O)Nc1cccc(NCCN2CCCc3ccccc32)c1
",3.7296,0.854263380853,2.060366869924083
"C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)C(=O)N1CCCCC1
",2.252,0.913403984413,2.7132023840190787
"CC(C)CNC(=O)c1coc(COc2cccc3cccnc23)n1
",3.1876,0.741899801931,2.2764127371003866
"COC(CNS(=O)(=O)c1ccc(C(=O)[O-])cc1F)OC
",-0.9136,0.6855312757969999,2.864644968105516
"C[C@@H](CCN1CCOCC1)[NH2+]C1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1
",0.2866,0.746280292456,5.217905099674889
"C[C@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccccc1Cl
",4.005,0.805397255273,2.3574390227673696
"O=C(NCCn1cccc1)c1ccc(-n2cccc2)nc1
",2.1038,0.7810003001010001,2.3836359281244768
"CCOC(=O)[C@@H]1CCCN(C(=O)N[C@H](C)c2cccc(OCC)c2)C1
",3.131,0.791500148389,2.7465375888654044
"CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
",3.5189,0.6058826463629999,2.758722899721949
"O=C(N[C@H]1c2ccccc2C[C@@H]1O)N[C@@H]1CCSc2c(F)cccc21
",3.3201,0.757969162101,3.4810112241692064
"Cc1ccc(NC(=O)N(C)C)c(C(=O)N[C@@H](C)c2cccc(C#N)c2)c1
",3.4512,0.866648519889,2.5892502201880028
"Cc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1OC(F)F
",1.76422,0.8268148639030001,3.169094659637361
"CC(C)c1nc2cc(NC(=O)c3ccc(Oc4ncccn4)cc3)ccc2n1C
",4.5313,0.520093441134,2.281500324672292
"C[C@@H](C(=O)N1CCCC1)n1c(N)nnc1SCCc1ccccc1
",2.3785,0.8140105459999999,2.7330683163809493
"CCc1cc(C(=O)NCc2ccccc2OC)nc2ccnn12
",2.2303,0.7864259253210001,2.303348863882926
"CSc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N([C@H]2CCC[C@@H](C)[C@H]2C)C1
",3.4786,0.68502174222,3.5838603038021497
"C[NH+](CCO)C1(CNC(=O)NCC(F)(F)F)CCCCC1
",0.0578,0.575722576767,4.255693250055982
"CCCN(CC(=O)[O-])C(=O)Cc1ccc(F)c(F)c1
",0.4958,0.771078244447,2.5470326539317565
"CC1CCC(NC(=O)CN2CCN(c3ccc(C(N)=O)nn3)CC2)CC1
",0.3924,0.804351618521,2.3359184707526417
"CN[C@]1(C#N)CC[C@@H](Oc2ccccc2F)C1
",2.23878,0.874054931235,3.4058200499139364
"Cc1cnc(N[C@H](C)CCCCl)nc1
",2.60442,0.762425922514,2.928109100398478
"CCOc1ccccc1N1CC[NH+](Cc2nnsc2Cl)CC1
",1.4953,0.904793140163,3.588592347571373
"CC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1cccc(Cl)c1
",2.3416,0.72832004252,2.6717970522696426
"CC[C@@](C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(F)(F)F)c1
",0.418,0.861252544174,3.804915922120759
"CC(C)c1ccc([C@H](Cl)[C@]2(C)CCCO2)cc1
",4.659,0.679792238574,3.49208324549495
"COc1ccc(C(=O)/N=C(/OC(C)C)N2CCCCC2)cc1
",3.1023,0.627784751034,2.2610169055738543
"C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N(C)Cc1ccccc1
",4.0956,0.459296680039,2.710422886790079
"CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NC2CCCCC2)c1
",2.13212,0.741443967949,1.965751288490594
"CS[C@@H]1CC[C@@H](Nc2cncc(Br)c2)C1
",3.5401,0.8984269497220001,3.4672824053030564
"CC(C)(C)[NH2+]C[C@@H]1C[C@@]12CSCCC2(C)C
",2.5177,0.7859026928210001,5.57647525137148
"CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc4cc[nH]c4c3)c2)n1
",3.7329,0.504160292144,2.4407975594711573
"Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
",3.02472,0.6822441217030001,2.226883128701939
"CC[C@@H](NC(=O)[C@@H](C)c1ccc(Br)s1)C(=O)OC
",2.6819,0.83911811108,3.1819996632960628
"O=C(CSc1nnc2n1CCCCC2)NCc1ccc(Cl)s1
",3.1279,0.824943467556,2.4092591744944496
"CC(C)n1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
",2.114,0.561636721592,2.6272505078818633
"Cc1cnc(NC[C@@H](c2ccc(C)o2)[NH+]2CCCC2)c([N+](=O)[O-])c1
",2.03154,0.6277505600209999,4.2536263726469326
"Cc1cccn2c(=O)c(-c3nc(N(C)C)no3)cnc12
",1.11892,0.7038262364869999,2.7542190920947345
"Cc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1C
",1.20724,0.880920027887,3.0537442109389845
"CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4cccc[nH+]4)CC3)N2)cc1
",0.4643,0.653987935172,3.7702679905728207
"Cc1nnc(SCC(=O)NCc2cccnc2N2CC[NH+](C)CC2)s1
",-0.015280000000000004,0.7076362552650001,3.3852666207920272
"CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F
",2.3419,0.740643844912,3.4893483028753596
"Cc1ccc2c(c1)CCN2C(=O)c1ccn(C2CCCC2)n1
",3.50952,0.8307249819689999,2.3621952321867568
"O=C(c1ccc(OCc2ccccn2)cc1)N1CCN(CCO)CC1
",1.4107,0.86951627144,1.9157125638900252
"CCC(=O)N1CCC([NH2+]CC(C)(C)[NH+]2CCC[C@H](CC)C2)CC1
",0.4343,0.7462204764939999,5.081401894893366
"CCC[C@@H]1C[C@@H]1NC(=O)NCC1(S(C)(=O)=O)CCOCC1
",1.068,0.777320602865,3.904004084526768
"Cc1cnc(CNC(=O)C(=O)Nc2c(F)cccc2F)s1
",1.98462,0.8561088522139999,2.3757340713605526
"O[C@H](C[NH2+][C@H]1CCN(CC(F)(F)F)C1)c1c(F)cccc1F
",1.1982,0.8086485518809999,4.197687402183212
"C/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
",2.7493,0.64118547937,1.85095427356522
"Cc1ccc(N)cc1OCc1ccccc1
",3.15622,0.783713257738,1.5279809168199048
"CCC[NH+](Cc1ccnn1C)C[C@H]1CCCCO1
",0.7841,0.8246204993080001,4.500880654420324
"C[C@H](Cn1cccn1)Nc1ncc([N+](=O)[O-])cc1C(N)=O
",0.7858,0.607031783589,3.0483978849854796
"CCNC(=O)NNC(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1
",2.6964,0.588638297632,3.2830334710600533
"O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2
",4.1275,0.660672156947,3.5693933438145367
"NC(=O)COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)cc1
",2.1031,0.795557822291,2.490606655135004
"COc1cccc(/C=N/NC(=O)c2cc3cc(OC)ccc3[nH]2)c1
",2.949,0.554553806208,2.0901398274013894
"COC(=O)[C@H](C)Cn1ccnc1C#N
",0.56388,0.67039864355,3.3098844663280964
"Cc1c(C)c2cc(Cl)c(OC(=O)CNC(=O)OC(C)(C)C)cc2oc1=O
",3.4933400000000003,0.485366304398,2.490093034614162
"C=CCCC(=O)NC[C@H](O)c1ccc2c(c1)CCO2
",1.7373,0.772647511891,2.776705860597721
"Cc1cc(-c2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c(C)o1
",2.60224,0.756978106682,2.3253388615947035
"COc1ccc2c(c1)[C@@H]([NH3+])[C@@H](Sc1nnc(C)n1C)CC2
",1.52222,0.94226882345,3.78861933426826
"O=C(Nc1ccc(F)c(F)c1F)c1cnc(Cl)c(Cl)c1
",4.058,0.644931478515,2.1310696415452828
"Cc1ccccc1N1C[C@](O)(c2cccs2)[N+]2=C1CCCC2
",3.31672,0.845740968301,3.3289968607984233
"O=C(N/N=C/c1ccc(I)o1)c1cncc(Br)c1
",2.8056,0.469190806961,2.5988308106073
"C/[NH+]=C(/NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)N[C@H]1C[C@H]1C
",1.4076,0.560644915692,4.035978149844731
"O=C(NCC1CC[NH+](Cc2cccs2)CC1)N1C[C@@H]2CCCC[C@H]2C1
",2.3746,0.8482764277150001,4.254518087825905
"CC(C)C(=O)N(C[C@@H]1CCCO1)c1nc2c(F)cc(F)cc2s1
",3.7425,0.8267634375290001,3.0181553438931914
"COC(=O)c1cc(CNC(=O)N[C@@H](C)c2ccc(F)c(F)c2)oc1C
",3.21322,0.79760141012,2.6924613206706614
"CCC[C@@H](C)NC(=O)c1ccccc1N(C)S(C)(=O)=O
",2.0008,0.877706280804,2.5131744541192145
"CC(=O)NC1(c2noc(CCC(=O)N[C@H]3CCC[C@@H](C)C3)n2)CCCCCC1
",3.3827,0.711749165721,3.3896783204283505
"CCS[C@H]1CCC[C@@H](NC(=O)[C@@H]2CCC(=O)O2)C1
",1.8725,0.7982142578910001,3.724489441133799
"CCC[C@@]1(C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)CC[NH2+]C1
",-1.0729,0.712219590687,5.188597887725171
"CC[NH2+][C@H](c1cscc1Br)[C@H](C)OC
",2.1699,0.880799344598,5.0160391651015495
"CN(c1ccc(F)cc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1
",3.83628,0.664131789732,2.2846164204023065
"CC(C)[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1cccs1
",5.2857,0.751595138141,2.6135505362008846
"NC(=O)[C@@H]1COCCN1C(=O)CCCc1ccc(Br)s1
",1.546,0.872967314323,2.9892966135635444
"Cc1nc(CN(C)C(=O)c2ccc3[nH]cnc3c2)nc2ccccc12
",3.08672,0.6181604500460001,2.403439697715104
"CC1CCC([NH2+]CCCS(C)(=O)=O)CC1
",0.5632,0.720491756893,3.8205796478845926
"Nc1nccnc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",0.3466,0.860205274623,2.2181246922979856
"CC(C)(C)Nc1ncnc(N2CCC(C(=O)[O-])CC2)c1N
",0.2355,0.841039751345,2.916053337031359
"COc1ccc(C)c2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc12
",2.1501200000000003,0.822015625297,2.642871335617506
"O=C(N[C@@H]1CCc2ccccc21)c1cc(F)ccc1F
",3.3821,0.875198349278,2.311616437160998
"COCc1ccc(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)cc1
",2.6836,0.828209003986,2.896671797155969
"C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccc(SC)c(OC)c2)c1=O
",1.85296,0.597536269092,2.987736854905739
"COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)nc2)cc1OC
",3.6919,0.648003349028,1.9495131746252348
"Cc1nc(-c2ccsc2)sc1C(=O)N1CCNC(=O)C1
",1.75202,0.926127860626,2.5434979816262557
"CCC[NH2+][C@H]1[C@H](Sc2cccc(F)c2)CCC1(C)C
",3.4484,0.856366358345,4.382101304921553
"Cc1cc(C)c(C(=O)Nc2cncc3ccccc23)c(C)c1
",4.41236,0.7266835001890001,2.0205985432909763
"C[C@@H](SCc1ccccc1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
",3.3668,0.465389862955,2.606455331922952
"COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)Nc1cccc(Cl)c1C
",4.2084199999999985,0.297690510643,2.604148771475701
"Cc1cc(C)c2[nH]c(C(=O)N3CCC(c4nnn[n-]4)CC3)c(C)c2c1
",2.25516,0.7763284820399999,3.4491101744214965
"CS[C@H](CO)[C@@H](C)Nc1cc(C)ccc1[N+](=O)[O-]
",2.42752,0.613029575311,3.4494410094499086
"O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N/N=C\c1cccc(O)c1
",2.1749,0.560178868315,3.593224264698147
"COc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1
",2.83,0.673120708937,2.356683703602398
"COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(F)ccc1C
",3.56962,0.8036685285169999,1.965775000283964
"Cc1ccccc1OC1CN(C(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)C1
",2.23162,0.8560046087440001,2.8604291293472457
"COc1cc(C(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc2c1OCCO2
",2.9471,0.808261431057,2.938954107682456
"Cn1nc(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(C2CC2)c1=O
",1.4627,0.808665533794,3.115050230966636
"CCO[C@H](C)C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1
",1.88288,0.871307900281,2.7494252958162697
"O=C(NCc1cccnc1OC1CCCC1)c1sccc1C1CC1
",4.2719,0.8178807096009999,2.4132776391548525
"CSc1cc(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccn1
",3.181,0.84820568443,2.8662804770292873
"CC1CCC(O)(C[NH2+][C@@H]2CS[C@@H](C)C2)CC1
",1.385,0.795302821798,4.89374098188325
"CCc1nn(C)c(OC)c1CNS(=O)(=O)c1ccc(C)s1
",1.83952,0.883354315388,2.7200671022135445
"CNC(=O)c1ccc(N[C@@H](c2nc(C)cs2)C2CC2)c([N+](=O)[O-])c1
",3.28252,0.607334246044,2.9925302805037823
"COC[C@@H](NC(=O)N1CCCC[C@@H](SC)C1)c1ccc(F)c(F)c1
",3.5794,0.85322922807,3.2858647594342347
"CCN(CC)/C(N)=[NH+]/C[C@@H](C)c1nc(-c2ccccc2)no1
",0.5772,0.613786877105,3.5521095546569836
"CC(C)(C)n1cc(NC(=O)NCc2ccccc2OC(F)(F)F)cn1
",3.8584,0.8462665123950001,2.4428856253169133
"C[C@@H](Cc1ccccc1)[NH2+][C@H]1CCOC2(CCCCC2)C1
",3.0629,0.894461590206,4.3511158231966185
"CCOC[C@H]1CCCN(C(=O)CCCn2cc[nH+]c2C)C1
",1.66592,0.7741062439749999,3.768493614428453
"Cc1ccc(C(=O)NNC(=O)C2=NN(C)C(=O)CC2)o1
",-0.04278,0.76226083708,2.5431580331536754
"CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c(Br)c1
",5.2161,0.595205254885,2.4897831894387075
"C[C@@H](NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C1CC1
",0.3987,0.834864894428,3.5978661390380697
"CN1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C1=O
",2.2244,0.7997922805169999,3.3834855429815187
"Cc1nc(NCc2[nH+]ccn2C)cc([C@@H]2COCCN2)n1
",0.21062,0.8620136765449999,4.459528028047618
"C[C@@H]1C[C@@](CO)(Nc2ccc(Cl)c(Br)c2)CS1
",3.7709,0.854935065518,3.89618471849004
"Cc1nc2ccc(NC(=O)C(=O)NCCOCC(F)(F)F)cc2o1
",1.7698200000000002,0.640959255903,2.4537516851089
"CCOc1ccc(N[C@H]2CCSc3c(F)cccc32)cn1
",4.2684,0.8772598308670001,2.9308672462065086
"CCc1noc(CC)c1CC(=O)N1[C@@H](C)C[C@H](c2ccccc2)[C@@H]1C
",4.135,0.7903715068330001,3.807548806586788
"O=C(NN[C@@H](c1ccccc1)c1cccs1)C(O)(c1ccccc1)c1ccccc1
",4.3944,0.376363677172,2.8232744812799275
"CCn1nc(C)c(NC(=O)C[NH+]2CCC[C@H]2c2cc(C(C)C)on2)c1C
",1.98974,0.830174450509,4.528410842152424
"COc1cccc(-c2cc(CC(=O)NCC[NH+](C)C)no2)c1
",0.1534,0.7838710594030001,3.0325692628939525
"Cc1ccc(NC(=O)c2cc(C(C)C)on2)cc1C
",3.66714,0.888902059621,2.069308706838127
"Cc1ccccc1Nc1nccc([C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1
",4.28072,0.858904485063,2.8099192832491937
"Cc1cc([C@]2(C)NC(=O)N(Cc3cccc4cccnc34)C2=O)c(C)o1
",3.41184,0.7205219222429999,2.923010115704411
"CN(CCCNC(=O)Nc1ccc2c(c1)CCC(=O)N2)c1ccccc1F
",3.3584,0.670037440824,2.3009051826172424
"O=C(NCc1cc(-c2ccccn2)no1)c1coc(CN2CCOCC2)c1
",2.0918,0.714839739768,2.556273461838021
"CCOc1c(F)cccc1C(=O)N[C@](C)(C(=O)OC)C1CC1
",2.2959,0.82037893927,2.8689273407527907
"O=S(=O)(/N=C(\[O-])CCCOc1ccc(Cl)cc1)c1cccnc1
",2.0417,0.433270883346,2.646372672382117
"COc1cc(F)c([N+](=O)[O-])c(NCc2ccc(-n3cncn3)cc2)c1
",2.9353,0.541148593367,2.3774451690043783
"CCc1ccc(CN2C(=O)CC[C@@]2(C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
",4.0710000000000015,0.817897982267,3.514224121687893
"NC(=O)c1ccc(NC[C@H](c2cccs2)c2c[nH]c3ccccc23)c([N+](=O)[O-])c1
",4.4805,0.296517983364,2.8658578904943366
"O=C(NCCc1nnc(-c2ccccc2)o1)[C@@H]1CCCc2ccccc21
",3.5154,0.7491640741910001,2.605275617326076
"[NH3+][C@@]1(CO)CCC[C@@H]1CCn1ncc2ccccc21
",1.1995,0.8778172212369999,3.943102988520972
"Cc1cc(C)c(C(=O)Nc2cnn(-c3ccccc3)c2C)c(C)c1
",4.3582800000000015,0.746714602473,2.0840821725319234
"O=c1oc(-c2cccc(F)c2)nc2ccc(Br)cc12
",3.7566,0.665556934515,2.016210481986056
"C[C@H](CNC(=O)C1(c2cccc(Cl)c2)CC1)CN1CC[NH+](C)CC1
",0.9542,0.813045341846,3.8886082055637967
"COc1ncnc(N)c1CN1CCN(c2c(C#N)cnc3ccccc23)CC1
",1.80948,0.741294070966,2.5953648096199284
"COCCOc1ccc(CN2CCO[C@@](C)(c3ccccc3)C2)cc1
",3.4594,0.706380595232,2.646990345030669
"Cc1nc(C)c(CCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(=O)[nH]1
",3.33524,0.720193013057,2.5608008138934317
"Cc1cc2cc(NC(=O)C[C@H](C)n3cncn3)ccc2o1
",2.92252,0.792135015072,2.9210005375053747
"Cc1ccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)cc1[N+](=O)[O-]
",1.36632,0.499888654767,2.863929840387893
"COc1cccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
",3.0301,0.759241478935,2.076705690133597
"O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCCCCC1
",4.5869,0.612317881281,2.1141529140165343
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC[C@H](CC(C)C)[NH+](C)C
",1.626,0.785019627538,4.089115907157841
"O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1
",4.1253,0.539598390703,2.8372053171885288
"CC(=O)c1ccc(OCCCC(=O)N2CC[S@](=O)C(C)(C)C2)cc1
",2.4177,0.58320389197,3.135359651133154
"CN(C)C(=O)[C@H](c1ccccc1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
",2.4049,0.778246600783,2.6636773330999244
"CCOC1CCN(C[C@](C)([NH3+])CC)CC1
",0.8979,0.751172231473,3.603520242256108
"Cc1nn(C(C)C)c(C)c1[C@H](C)[NH2+]CCOc1ncc(Cl)cc1Cl
",3.48604,0.740614952526,3.9522154015365962
"CC(=O)N[C@@H](C)C(=O)NC1CC[NH+](CCN(C)C)CC1
",-1.7639,0.5747662654819999,4.148029122721053
"CCc1cccc(CC)c1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
",3.7127,0.7724111706029999,2.0597852735789117
"Cc1nc(CCNC(=O)c2c(F)cccc2Cl)cs1
",3.21652,0.927080183773,2.0869569261079715
"O=S(=O)(c1ccc(Br)s1)N1CCN(c2ncccn2)CC1
",1.8115,0.806886320422,2.2724351588937086
"CN(C)c1nnc(-c2cnc(N)nc2N)o1
",-0.243,0.7362277856,2.9682953284951843
"CC(C)(C#N)c1ccc(Nc2snc(Cl)c2C#N)cc1
",4.21296,0.8846647536810001,2.8324897814054233
"CC(=O)c1ccnc(Oc2cccc(Cl)c2Cl)c1
",4.3833,0.75063521839,2.0748443490688384
"CCCOc1c(/C=C2/C(=O)Nc3ccc(Cl)cc32)cccc1OCC
",5.0202,0.7076593768680001,2.2784900227421883
"Cc1cccc(-c2[nH]ncc2C[NH2+][C@@H](C)[C@H](C)n2cccn2)c1
",2.29472,0.734847946634,4.068806964823436
"CCCCCC(=O)N/N=C(/C)c1ccc(Cl)cc1
",3.7605,0.461454793529,1.8193523490688401
"CC1(C)CCC[C@@H]1NC(=O)NC1(CC(=O)[O-])CCCCC1
",1.7072,0.834626420404,3.6759127390968867
"CC[NH+]1CCc2c(cccc2NC(=O)c2ncccc2C(F)(F)F)C1
",2.3136,0.893797641878,3.8369995818212765
"Cc1cccc(N2CCN(c3ncnc(N4CCN(c5ccc(F)cc5)CC4)c3[N+](=O)[O-])CC2)c1C
",3.79394,0.382035846599,2.458024323802361
"Fc1cc(Br)ccc1CSC1COC1
",3.2202,0.825664007252,2.564190644863736
"COC(=O)C1(C(C)=O)CC2(CCCC2)C1
",2.089,0.51963740676,3.263980805107892
"CCc1cnc(CN(C)C(=O)Cc2cccc(Br)c2)s1
",3.6691,0.799684606274,2.37616716901781
"NS(=O)(=O)Nc1cccc(NC(=O)N[C@@H]2CCOC2)c1
",0.2124,0.650275170867,2.700183976200906
"Cc1ccccc1NC(=O)CCNC(=O)c1ccc(F)cc1F
",3.03182,0.880249782479,1.7010892922046017
"Cn1cc(C(=O)N2CCCSC[C@H]2C[NH+]2CCCCC2)nn1
",-0.1684,0.865871429376,4.457787245413809
"Cc1c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc3n(c(=O)c12)CCCCC3
",4.51032,0.554551839412,2.5300722004771816
"CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)[C@@H]1CC(=O)[O-]
",0.6265,0.758122326965,3.112954889644577
"CC(=O)Nc1cccc(C(=O)N(C)CC[C@H](C)[NH+]2CCCC2)c1
",1.1743,0.837619195055,3.7708798631239615
"CC1=C(C(=O)NCc2ccc(-n3cncn3)cc2)[C@H](C)NC(=O)N1
",0.8588,0.7875252215690001,2.91440804685508
"COc1ccc(OC)c(-n2c(COC(C)C)n[nH]c2=O)c1
",1.5028,0.88137437859,2.415918951997156
"N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
",4.07988,0.757677287428,3.1740292432384303
"CS(=O)(=O)c1ccc(CN2C[C@@H]3CC[C@H](C2)[NH+](Cc2ccccc2)C3)cc1
",1.7694,0.859252471867,4.689273367608107
"COc1ccc(C2=NO[C@@H](C(=O)Nc3ccc(C)cc3)C2)cc1
",3.13532,0.930875735862,2.3877533334036816
"O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1
",0.9509,0.682161243392,3.4619110197414646
"CC(C)(C)c1ccc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)cc1
",3.5745,0.665451538565,2.1168295183701598
"COCCCC[NH+]1CCC[C@H](c2nc3ccccc3o2)C1
",2.0167,0.831164523171,4.1808134966941335
"CCCCc1nnc(SCC(=O)N2CCc3ccccc3C2)n1N
",2.0115,0.643253220611,2.3088227705452016
"Cc1noc2ncc(C(=O)N3CCOC[C@H]3C3CC3)cc12
",1.78222,0.847956549608,3.1672497682746052
"CC[C@H](CS)C[NH+]1CCN(c2ccc(OC)cc2)CC1
",1.3561,0.779767519452,3.9685249391852904
"CC(C)c1ccc([C@H](NC(=O)N(C)C2CCS(=O)CC2)C(C)C)cc1
",4.0596,0.82502012403,3.2368350763267704
"Cc1cc(C)cc(N2CC[C@@H](/C([O-])=N/[C@@H](C#N)c3ccccc3C)C2=O)c1
",2.98844,0.614626015462,3.8106507760652457
"CC1(C)[C@H]2CC=C(/C=N/NC(=S)NCc3ccccc3)[C@@H]1C2
",3.6289,0.49306362197,3.9671426559708767
"CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc2ncccc12
",5.4409,0.379090876043,3.0039460929847053
"COC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)cc1
",2.32338,0.780736349613,2.560472189600537
"CCN1C(=O)/C(=C/c2c[nH]nc2-c2ccc(OC)cc2)SC1=S
",3.3064,0.668536788682,2.6678406013762004
"COc1ccc2nc(N/C(N)=N/C(=O)Nc3ccccc3)nc(C)c2c1
",2.90552,0.490005878212,2.3404727327069037
"CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)[N-]c1cccc(Cl)c1
",3.4145,0.785812353469,3.828302133182957
"C[C@@H](CCO)C[NH2+][C@H](C)c1nc2c(s1)CCCC2
",1.6648,0.8318852637890001,4.364538068273438
"COc1ccc(CCC(=O)c2ccc(C)cc2)cc1
",3.81912,0.734751756893,1.4611181742937482
"C=CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
",4.2330000000000005,0.357387916839,2.9236551926072534
"Cc1cccc(C)c1NC(=O)CS[C@@H]1N=C2C(=O)N=CN=C2N1c1ccccc1
",3.1869400000000003,0.8156217371410001,3.488492737574968
"C[NH+](C)CCNc1cc(-c2ncccc2C(F)(F)F)c2cc[nH]c2n1
",2.2001,0.663154182126,3.5048461812315868
"O=C(Nc1ccnc2ccnn12)C1(c2ccc(Cl)cc2)CC1
",3.053,0.799025943802,2.479732148395549
"Cc1ccc(CCCC(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)s1
",1.1409200000000002,0.8220060397579999,3.00389461616812
"C[C@@H]1CC(OS(=O)(=O)[O-])C[C@H](C)C1
",1.2879,0.510959730052,4.166401095467453
"CC1(C)CCC[C@@H]1[NH2+]CCc1nc(-c2ccccn2)cs1
",2.8897,0.91514750112,3.8854006636087774
"CC(C)Oc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1
",4.7886,0.72382586882,1.8437500446626631
"Cc1cc(S(=O)(=O)[N-]c2n[nH]cc2C#N)c(C)s1
",2.35382,0.933394522236,4.038701768221114
"CN(CC[NH+]1CCCC1)CC(=O)NCc1ccccc1
",-0.0867,0.75269276741,3.30459722775218
"Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)NCC[C@H](C)O
",1.09152,0.611677450586,2.8812656118729265
"CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1
",3.8075,0.585763286267,1.8814178786168831
"O=C(CCc1ccco1)Oc1ccc(NC(=O)c2ccccc2)cc1
",4.0701,0.524397708676,1.8103300559869664
"Cc1ccc(Cl)cc1N1C[C@@H](C)C(=O)NC1=O
",2.34072,0.8350213235930001,2.8441572781779736
"CC(C)(C)[S@@](=O)CC[NH2+]Cc1cccc2cn[nH]c12
",1.1735,0.8178489842450001,4.277128211831394
"CCOC(=O)[C@H](CC(C)C)c1nc2cnccc2s1
",3.3841,0.771348895344,3.007237355517897
"CCC[NH2+][C@@H](C)c1ccnc(Sc2nnc(N(C)C)s2)c1
",2.1847,0.8484327678810001,4.200798581833928
"c1cc(C[NH2+]CC[NH+]2CCCCCC2)c2c(c1)OCCCO2
",0.3702,0.788867146828,4.284237343200742
"O=C(NCc1cccc(C(=O)NCc2ccco2)c1)Nc1c(F)cccc1F
",3.8095,0.5849291763610001,2.064978698508817
"COc1ccccc1[C@H](C)N(C)C(=O)c1cccc(CS(C)(=O)=O)c1
",3.073,0.7836483536959999,2.526741184924054
"COC(=O)C[C@H](N=C=O)c1cccc([N+](=O)[O-])c1
",1.5348,0.261676729125,3.1264739129238324
"O=C(c1ccco1)N1c2ncccc2Oc2nc3ccccc3nc21
",3.702,0.514411295927,2.7270202590456663
"C[C@H](CC(=O)Nc1ccc2c(c1)COC2)NC(=O)C1CCCC1
",2.7403,0.8729577212790001,2.697930256480605
"COc1ccc(-c2nn3c([O-])cc([O-])nc3c2Br)cc1
",1.3146,0.7133479004709999,3.2838517844024264
"NS(=O)(=O)CCN1CCN(Cc2cc(O)ccc2Br)CC1
",0.5608,0.797246054434,2.312206485153656
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N[C@H](c1ccc(Cl)cc1)[C@@H]1C[C@@H]1C
",4.37204,0.7700208469200001,3.7030314231758363
"Cc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1
",4.17162,0.651001613824,3.3814009380085666
"CCCc1noc(CSCc2ccccc2C#N)n1
",3.32718,0.792884923457,2.4179902022657758
"CC(C)c1ocnc1CSCC(=O)N1CCO[C@@H]2CCCC[C@H]21
",3.2012,0.812709968396,3.730507664124136
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NCCN1CCCS1(=O)=O
",1.28536,0.639224236907,2.865841217451557
"O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1ccccc1Cl
",3.1983,0.599905929963,2.0001162586944297
"C=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21
",3.83249,0.481869364236,2.6604305216856385
"Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",2.92492,0.5418518288449999,2.047381357595528
"C[C@H]1CN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C[C@H](C)O1
",2.2438,0.487130008191,2.9898070022986527
"COC(=O)[C@@H](C)Sc1nc2ccccc2n1-c1ccccc1
",3.6791,0.529545715267,2.3525055489852367
"CC[C@H](C)CS(=O)(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.9294,0.769849778858,3.38336069514032
"Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1
",2.58602,0.713601666919,3.7202955159264888
"SCc1cccc(Cl)c1Cl
",3.4232,0.635435503175,2.267371930778076
"Cc1cc(N)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",0.46882,0.746577578401,5.041775542666171
"COc1ccc(CN(C)C(=O)[C@H](C)Nc2cccc(CO)c2)cc1F
",2.7856,0.80439862333,2.560395778667909
"CN(C(=O)CN1CCN(C(=O)c2ccccc2F)CC1)C1CCCCC1
",2.3746,0.827585063684,2.0604866620208337
"Cc1noc(C)c1CCC(=O)N[C@@H](c1ccc(Cl)cc1)C(F)(F)F
",4.29724,0.829010118599,2.7894516145543484
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CC=C(c3ccccc3Cl)CC2)C1=O
",2.6762,0.804085984409,3.0055478019881505
"CNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)C[NH+]1Cc1ccccc1Cl
",2.4204,0.664057029731,4.1310112343001135
"CCC[C@@]1(C)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
",2.2054,0.512528979271,2.664087582039788
"COc1cc(CNC(=O)N[C@H](C)c2ccc(-c3cncnc3)cc2)ccn1
",3.1076,0.693420103026,2.7040136481419967
"CN(C[C@H](O)C(F)(F)F)c1nc(-c2ccncc2)nc2c1CCC2
",2.3867,0.927878196541,3.2137446005121326
"CCSc1ccc([C@@H](C)NC(=O)[C@@H]2CCO[C@@H]2C)cc1
",3.4008,0.828781976984,3.3628554537136717
"C[NH+](C)[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)c1ccccc1Cl
",1.0221,0.717214823538,3.612524915517509
"C[C@H](OC(=O)c1ccccc1Br)C(=O)Nc1ccc(Cl)cc1
",4.2865,0.769842859607,2.1341971721162043
"Cn1c(C2CC2)nn(CN(C2CC2)[C@H]2CCS(=O)(=O)C2)c1=S
",1.43749,0.7656505072290001,3.486944120413808
"CS(=O)(=O)[C@@H]1CCC[C@@H]([C@H]([NH3+])c2ccsc2)C1
",1.6345,0.918188149562,4.365973542009879
"NC(=O)c1cccc(CCN[C@H]2CCc3cc(Br)ccc32)c1
",3.3676,0.843769663572,2.558452801732489
"O=C(N1CCc2c([nH]c3ccccc23)C1)C1(Cc2ccccc2)CC1
",4.0755,0.743207663445,2.361903923215632
"Cc1nc(NC(=O)[C@H](C)Sc2nnc(Cc3ccccc3)n2-c2ccccc2)sc1C
",5.05074,0.38345509511,2.69031083675166
"CC[C@@H](NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1
",4.21982,0.766502789422,2.470561379451276
"c1cnn(Cc2ccc(C[NH+]3CCC4(CC[NH2+]CC4)C3)cc2)c1
",0.0636,0.846187374297,5.207311801100174
"Cc1nn(CC(=O)N2CCN(c3cnn(C)c(=O)c3)CC2)c(C)c1C
",0.25086,0.817038793647,2.4874512361766428
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(-n2ccnn2)cc1
",1.0101,0.703864900487,3.9731587342091927
"C[NH2+][C@@H](Cc1cc(OC)ccc1Br)C(OC)OC
",1.1809,0.7773502733409999,3.7767571154356063
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
",3.65126,0.849041238212,1.9296896541457131
"CCN(C)S(=O)(=O)N1CCC([C@H](O)c2ccc(F)cc2)CC1
",1.7676,0.901492150345,2.8224279665676555
"COc1ccc(Cl)c(NC(=O)N(C)[C@@H](C)CC#N)c1
",3.11448,0.910099778359,2.683247037068309
"C[C@@H]1CN(C(=O)CN2CCc3nc(NC(=O)c4cnccn4)sc3C2)C[C@@H](C)O1
",1.1793,0.8085868782969999,3.3892053798633714
"C[C@H]1CCC[C@@H]([NH+]2CCC(CC(N)=O)CC2)C1
",0.7354,0.7622217339749999,4.760957549913934
"N#Cc1c(F)cccc1N1CCC[NH+](CCO)CC1
",-0.21532,0.8201076444679999,4.167216117007978
"CCc1nnc(CS(=O)(=O)CC(=O)Nc2cccc(C(C)C)c2)n1C
",2.0544,0.815089347113,2.478166847036372
"O=C(CC1CCOCC1)NC[C@H](O)c1cccc(OC(F)F)c1
",2.2543,0.806882132764,2.764283317265974
"CC[C@H]1CCC[C@H]([C@H]([NH2+]C)[C@@H]2CCO[C@]3(CCSC3)C2)C1
",3.0669,0.852923057186,5.510512987595211
"CC(=O)Nc1cccc(NC(=O)Nc2ccc(COC(C)(C)C)cc2)c1
",4.6041,0.700532595529,1.938916027925199
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(-c2ccccc2)cc1
",4.2524,0.537500784978,2.061951185257488
"CC(C)[C@H](OC(=O)[C@@H]1CCC(=O)NC1)C(=O)N1CCCc2ccccc21
",2.0598,0.8399368897730001,3.3236582868310327
"Cn1cc([C@H]2CCCN2C(=O)c2ccc(-n3ccnc3)cc2)cn1
",2.5831,0.743036922694,2.8125393913928938
"O=C(NCCNC(=O)c1c(F)cccc1F)c1sc2ccccc2c1Cl
",3.9927,0.620099479257,2.130384389358285
"CCc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1Oc2ccccc2[C@H]1C
",2.3563,0.940776119303,3.80828576857121
"Cc1ccc([C@@H](C)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1F
",3.47682,0.67459503935,2.6324376952628707
"CCc1nc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cs1
",2.19762,0.7216270838240001,2.7338397873123785
"O=c1[nH]c(Cn2nnc(-c3ccccc3Cl)n2)nc2sc3c(c12)CCC3
",2.8285,0.582257130039,2.5922896109211506
"OCCNc1ncnc2ccc(-n3ccnc3-c3ccccn3)cc12
",2.2817,0.583868853287,2.473863918089324
"N#C[C@@]1(NC2CC2)CCC[C@H](Oc2ccccc2)C1
",3.02238,0.890516428563,3.2850582332762173
"COc1cccc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1
",3.6601,0.648845314889,2.163497390022796
"O=C(CNC(=O)Nc1cccc(Cl)c1)NCc1ccco1
",2.3709,0.793268517894,1.8902328512014
"CN(C)C(=O)c1cc([C@@H]2CCN(C(=O)CCc3c[nH]c4ccccc34)C2)nc2ccccc12
",4.3666,0.479995803391,2.8415575576130263
"CCOC(=O)[C@@H](c1ccc(O)cc1)N1CCCCCC1=O
",2.399,0.865291401391,2.6465936274662614
"O=C(NCc1cccc(CO)c1)NNc1cccc(F)c1F
",2.2834,0.641601312608,2.1627538782785685
"CCOc1ccccc1OC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",2.7724,0.637815073127,2.5418715152218643
"COC(=O)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Br)c1
",2.9845,0.451207313556,2.764819790993293
"C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)CSCc1cccc(Cl)c1
",3.4402,0.738991017826,2.642690523546616
"CCC1CCC([NH+](C)CC[C@H]2CCC[C@]2(O)C[NH3+])CC1
",0.6331,0.670466252572,5.379201607559825
"C[NH+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2ccccn2)C3)C1
",2.6830000000000003,0.568455968344,4.89521061887712
"COC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1
",2.04172,0.628163889644,2.5129703576391424
"CCc1cccc(NC(=O)COC(=O)CN2CCSC2=O)c1
",1.8995,0.814614687308,2.176633530884029
"CN(C(=O)[C@@]1(C)CCCO1)[C@H]1CCC[C@@H]1C[NH3+]
",0.4245,0.795096193464,4.637172560013152
"CCc1onc(C)c1NC(=O)NCc1cc(C(=O)OC)c(C)o1
",2.55514,0.817990436362,2.6642210916551523
"Cc1ncncc1C(=O)NC1CC[NH+](Cc2cc(-c3ccc(F)cc3)nn2C)CC1
",1.30192,0.673675117889,3.473735392308852
"CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C1
",3.8273,0.8468904247660001,2.8577086556403053
"Cc1cc2oc(=O)cc(C[NH+]3CCC[C@H]3C(=O)N3CCOCC3)c2cc1C
",0.81594,0.8246709981839999,4.155341005835476
"Cc1ccc(NC(=O)C(=O)NC[C@H]2CCC[C@@H](O)C2)cc1Br
",2.36332,0.716743191109,2.9433679192071738
"O=S(=O)(NCCn1ccnc1-c1ccccc1)c1cccc(F)c1
",2.6677,0.74406675846,2.0771585564983788
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccccc1Cl
",3.7814,0.7740161861939999,1.8702794011428023
"Cc1cccc(NC(=O)COc2cccc(C(=O)NN)c2)c1C
",1.92444,0.449119193979,1.8273748691276788
"CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
",2.3505,0.8862628500759999,2.0764678456280468
"CCOc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
",3.5948,0.587277780922,2.1540985390341447
"C[C@H]1C[C@@H]1NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
",2.6210000000000004,0.871525356487,2.6513472591950773
"O=C1CSc2ncc(C(=O)Nc3cccc(OCC4CCCCC4)c3)cc2N1
",4.3372,0.751789574268,2.513031372054783
"Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c1
",3.1408400000000003,0.4801834412,2.4721861206502784
"Cc1c(C(=O)NCc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2
",4.34742,0.480456611643,2.508489553046825
"Cc1ccc([C@H](C)NC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)s1
",1.4876200000000002,0.889236202392,3.88094228081324
"C[C@H](CC(=O)O[C@H](C)C1CC1)C(=O)c1cccc(F)c1
",3.3763,0.580173873855,3.0438400967981494
"CC[C@H](NC(=O)[C@H]1CCO[C@@H]1C)c1nc(C)cs1
",2.44382,0.911929495498,3.729238183215248
"O[C@@]12CC[C@@H]3CC[C@H]([C@@H]4CC[C@H]1C4)[C@@H]32
",2.5836,0.6236422983709999,5.054666776149236
"COc1ccc([C@@H]2CCCN2C(=O)N[C@H](C)Cn2cc[nH+]c2)cc1
",2.246,0.916542403624,3.8240629024981785
"C[C@H]1Cc2ccccc2N1C(=O)NCc1ccnc(OCC(F)F)c1
",3.3863,0.88439315125,2.943299052491451
"CC1=CS[C@H]2C=CC=CN12
",2.3061,0.523189587164,4.675965541043149
"C[C@@H]1CCC[C@H]([NH+]2CCC(=O)C2)C1
",0.4228,0.636787359038,5.312671671473323
"O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc13)n1ncnc1N2
",4.3035,0.521487840831,3.707354458467592
"CC(C)(C)n1ncc2c(=O)n(NC(=O)c3cccc4ccccc34)cnc21
",2.8851,0.590403870174,2.509599443619397
"O=S(=O)(CCC1CC1)N[C@@H]1CCN(c2ncccc2Cl)C1
",2.0332,0.8712933727500001,2.891285674402376
"CC[NH+]1CC[C@H]([NH2+]C2CCC(C[NH+](C)C)CC2)[C@H](C)C1
",-1.4337,0.583823363626,6.532667816351035
"C[C@H](NC(=O)C[C@H](O)c1cccc(F)c1)C(=O)N1CCc2ccccc21
",2.3432,0.864922909641,2.9231061266624336
"c1ccc(CSC2=NN[C@H](c3ccccn3)S2)cc1
",3.621,0.911258089498,3.0525333909620933
"NC(=O)[C@H]1C[C@H]2CCCC[C@H]2[NH+]1CC(=O)NC1CCCCCC1
",0.5267,0.673407562271,4.510008730026502
"C[C@@H](Sc1nnc(C2CCCCC2)o1)C(=O)N1CCC[C@H]1c1cccs1
",5.0231,0.641955004424,3.2861771376989832
"C[C@H]1CCC[C@](O)([C@@H]2CCOC3(CCCCC3)C2)C1
",4.0571,0.7469868916590001,4.317082072366508
"COc1ccc(Cl)cc1N1CC[C@@H](Nc2nnc(C)s2)C1
",3.19932,0.921659650116,2.706308999043836
"CCOc1ccc2c(c1)[C@@H](NC[C@H](OC)c1ccc(F)cc1)CCO2
",4.0253,0.793013350795,3.027807588865405
"Cc1cc(C)n2c(CN3CCc4ccccc4[C@H]3C)cnc2n1
",3.46544,0.711050123781,3.1160882984386467
"O=C(c1ccc2[nH]cnc2c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
",1.4415,0.8660669797939999,2.390125961838022
"CCOc1cc(F)ccc1NC(=O)C(=O)N1CCC[C@H](C)CC1
",2.8115,0.8650155340469999,2.5154426035085766
"C[C@H](Sc1ccc2ccccc2n1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.5237,0.472133272811,2.714610098844558
"CC[NH2+][C@@H](Cc1cc(C)nn1CC)[C@H](C)OC
",0.7407199999999999,0.7767469900380001,4.38608597800758
"CCC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)C1
",1.5523,0.8772740238700001,2.8425337631503464
"CCCS(=O)(=O)[N-]c1cccc(NC(=O)[C@@H]2CCO[C@@H]2C)c1
",2.7951,0.8656165811509999,4.181940428664928
"Cc1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(C)n1C1CC1
",3.20644,0.8842839222869999,2.1217334395676115
"O=C1N=N[C@@H](SC(=O)c2ccc(Cl)cc2)C(=O)N1
",2.2415,0.903496414265,3.549717266142043
"C[C@@H]1CN(Cc2ccccc2CNC(=O)c2cccc3cn[nH]c23)C[C@@H](C)O1
",3.1021,0.706706204141,3.072425008462538
"CCCN[C@@H]1[C@H]([NH+](CC2CC2)C2CC2)CCC1(C)C
",2.0005,0.723346947198,5.014343546901697
"CCCC[C@H](O)[C@H](F)C(=O)[O-]
",-0.3745,0.622941838319,4.001213282392587
"CCC1(CC)[C@@H](NC(=O)c2n[nH]c(=O)c3ccccc23)[C@@H](C)[C@@H]1OC
",2.4926,0.872568130492,3.794239986711012
"C[C@@H](NC(=O)N(C)Cc1ccc(Cl)s1)[C@@H]1CCCO1
",3.1104,0.916397762016,3.23376400448614
"O=C(N[C@H]1CC[NH+]2CCC[C@H]12)c1occc1-c1ccccc1
",1.496,0.910389523938,4.403347723877545
"Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.95254,0.818389281575,2.6838550386589457
"O=C(CCCn1cncn1)N1CCC[C@H]1c1nc(-c2ccccc2)no1
",2.472,0.676349111035,2.821196496446955
"COc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)ccc2OC)N(C)C3=O)cc1
",3.2775,0.72384571433,2.7661248317456053
"C=CCc1cc(C[NH+]2CCC(c3nc(C)no3)CC2)cc(OC)c1O
",1.78322,0.787412729208,3.794021767054216
"CC[C@H]([NH2+]Cc1ccncc1)c1noc(C)n1
",0.98772,0.8476560838770001,4.107822086040919
"CCn1c(C[NH+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)nc2ccccc21
",0.8809,0.7169314224169999,3.9468168069516274
"Cc1ccc2[nH+]c3c(c(C(=O)[O-])c2c1)C[C@H](C)CC3
",1.45062,0.7819292013,4.410051288754469
"O=[N+]([O-])c1cc(OC(F)(F)F)ccc1I
",3.0980000000000003,0.468835662836,2.416588740105692
"Cc1ccc(OCCNC(=O)/C=C/c2c(C)nn(C)c2C)cc1
",2.55376,0.657193955784,2.1436145325892184
"CC[NH+](CC1CC1)Cn1nc(-c2ccccc2F)ccc1=O
",1.3217,0.883809381224,3.7010428052773294
"CC(C)CN1CC2(CCN(c3cc(C(=O)NC4CC4)ccn3)CC2)CC1=O
",2.4487,0.8642850573649999,3.089946036805963
"COc1cccc(N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.4629,0.921426625812,2.911812190262628
"CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O
",1.3568,0.701477414606,3.8884859345932856
"Cc1cc2occ(CC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C(C)C
",4.92282,0.73752227134,2.493915496152825
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1
",3.1518,0.768362786277,3.0111412186918667
"C#CCCNC(=O)c1c(F)cccc1F
",1.7179,0.600285099992,2.161597659141627
"CC1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccc(Cl)cc3)n2)CC1
",3.6003,0.6151174798100001,2.3456481592535656
"Cc1cc(NC(=O)c2cc(=O)oc3cc(OC(C)C)ccc23)nn1C
",2.87442,0.731787767192,2.4201368549057403
"O=C(NC1CCCCC1)N1CCN(C(=O)c2ccc(N3CCCOC3=O)cc2)CC1
",2.8334,0.8188921845430001,2.2741790725259907
"N#CNC(=O)c1ccc2ncsc2c1
",1.50718,0.569341002924,2.55313750876906
"CC(C)=C[C@@H](N)C(C)(C)[NH+](C)C
",0.203,0.598607222096,4.951459486438603
"COC(=O)Cc1ccc(CN2CCO[C@H](C(N)=O)C2)s1
",0.1497,0.802845023608,2.9760512838932147
"CC(C)[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O
",3.726,0.516824514216,3.4668204154780917
"CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccc(F)cc2)o1
",3.6879,0.6081465065389999,2.302200696966608
"C=CCOc1ccc(/C=c2/sc3ncnn3c2=O)cc1
",1.2635,0.685189539955,2.471338076558545
"C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cccc(Cl)c3Cl)nc12
",4.7624900000000014,0.293985681948,2.7411394173535744
"COc1cccc(-c2noc(C[C@H]3C[NH2+]CCO3)n2)c1
",0.2499,0.887127896039,3.6850352939509534
"COC(=O)c1coc(C=O)c1
",0.8787,0.475486266183,2.783084951681845
"CCc1nn(C)cc1CNC(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.9912,0.874945712611,3.2377287292128925
"O=C([O-])[C@H]1CC(=O)N(Cc2cccc(Cl)c2)C1
",0.4384,0.8008130144,2.887277672399849
"CCn1nccc1CNc1ccccc1-n1cccn1
",2.7008,0.769420392044,2.3389176206847875
"CCCCNC(=O)N1CCc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2C1
",2.0117,0.695036173784,2.7955385232668704
"CC[C@@H](C)NC(=O)CSCc1noc(-c2ccc(C)cc2)n1
",3.19292,0.8360675826620001,2.6214447903889937
"O=C(CSc1nnc2nc([O-])cc(-c3ccccc3)n12)Nc1ccc(Cl)cc1
",3.2491,0.499093734578,2.62204515150027
"COc1cccc(CNC(=O)c2cccc(C)c2C)c1O
",2.9476400000000003,0.899309948271,1.812121604517051
"C[C@@H]([NH2+][C@H]1C[C@@H]1C1CCCCC1)c1ccc(N2CCC(O)CC2)cc1
",3.2409,0.847797283947,3.9865106972988165
"CO/N=C\c1ccc(C(=O)OCc2ncc(Cl)n2C)cc1
",2.4108,0.483271735359,2.5065768668467707
"C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
",4.9829,0.248245698304,5.0703342315808
"COc1ccc(C(=O)N/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1OC
",3.7309,0.616960938747,2.4004643493963904
"C[C@@H]1CCC[C@H](CCNC(=O)C(=O)Nc2cccc([S@](C)=O)c2)C1
",2.6951,0.798375933984,3.3591335497322943
"CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
",0.993,0.845174212211,2.2168386740727364
"COc1cccc(CN2CCCC[C@@H]2c2[nH]cc[nH+]2)c1OC
",2.5732,0.921193336027,3.6372641684907303
"CSCC[C@H](C)NC(=O)C1C[C@H](C)O[C@@H](C)C1
",2.4478,0.823640817338,3.501421553110712
"Cc1cc(CS(=O)(=O)[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)no1
",2.30282,0.8610790676189999,3.0711490975071847
"O=C(NCc1ccc2c(c1)OCO2)[C@@H]1COc2ccccc2C1
",2.2828,0.946447393152,2.532641486427128
"CC(C)NC(=O)Nc1cccc(C(=O)NCCNC(=O)C2CC2)c1
",1.4725,0.574659790124,1.8910335032907175
"COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N
",3.278,0.799680627931,2.2877260301668265
"CCOc1cccc(NC(=O)NCc2ccc(CS(C)(=O)=O)cc2)c1
",2.9516,0.7856171393060001,1.88634354386895
"[NH3+][C@@H]1CCC[C@@H]1CCn1ccc(=O)cc1
",0.649,0.791072272039,4.2757625484157575
"CC(C)NC(=O)CSc1nnc(-c2ccccc2Br)n1N
",2.0381,0.62444796168,2.2153383153923816
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N1CCN(Cc2cccnc2)CC1
",-0.3024,0.860093584014,3.725756026084364
"Cn1cc(C(=O)Nc2cccc(OS(=O)(=O)CCC(C)(C)C)c2)cn1
",2.8172,0.78984118134,2.4624148108372768
"CC[NH+]1CCc2c([nH]c3ccccc23)[C@H]1c1c([O-])n(-c2ccc(C)c(C)c2)c(=O)[nH]c1=O
",1.24784,0.461647686051,4.315591172007776
"CCOc1ccc(NC(=O)C[NH+]2CC(c3nc(-c4cnccn4)no3)C2)cc1
",0.5461,0.6271855039590001,3.1769648096199283
"CN[C@H](c1ccc(F)cc1F)[C@@H]1CN2CC[NH+]1CC2
",-0.192,0.817884544894,5.3082334437738385
"C[C@H](O)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1
",3.6706,0.674031871408,2.858511275561195
"Cc1ccc(-n2nnc(C(=O)N3CCC[NH+](C(C)C)CC3)c2C)cc1
",1.02334,0.91879317618,3.6937334279751224
"CC[C@H](Cc1ccc(OC)c(OC)c1)[NH2+][C@H]1CCN(C)C1=O
",0.8190000000000001,0.8242829206990001,3.8907331146674498
"CN(CC1CCCCC1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)o1
",2.7164,0.811153825189,2.3717479623610576
"C[NH+]1CCC(Cc2noc(CCc3cccc(F)c3)n2)CC1
",1.4611,0.918423998279,3.434733453340602
"Cc1cc(CN2CC[NH2+]C3(CCCCC3)C2)c(C)n1CCN1CCOCC1
",1.51904,0.855927454463,3.905053570245209
"O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
",3.5861,0.249284278771,3.820136070670985
"Cc1cccc(N2CCN(C(=O)C3C[C@@H](C)O[C@H](C)C3)CC2)c1C
",3.15564,0.823363012698,2.9957527043251653
"C=CC[NH2+]CC(=O)N1CCC[C@@H](C)[C@@H]1C
",0.3828,0.541300207578,4.526827088753469
"CC(C)C[C@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21
",2.0969,0.52119000196,4.453068284785057
"Cc1cccc(C)c1CCNC(=O)C(=O)Nc1ccc(C(N)=O)cc1F
",1.8388400000000005,0.71652268603,2.138099045259976
"CCCCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(Cl)cc2)cc1
",3.7714,0.45513571086,1.917109307682601
"CCOP(=O)(OCC)c1ccc2nc(C)sc2c1
",3.49612,0.7712213794130001,2.7564461952226846
"COc1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
",3.8358,0.6011551280080001,1.6860081030837453
"C[C@@H](/[NH+]=C(/N)NCc1ccc(Cl)cc1)[C@H]1CCCO1
",0.3924,0.565199189586,3.75554247570046
"C[C@H](NC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1
",4.6074,0.8424268695780001,2.6902056593065584
"CC(=O)N[C@H]1CCCN(C(=O)C[NH+]2CC[C@H](C)C[C@H]2c2ccc(C)o2)C1
",1.07102,0.8533441637829999,4.6097129306623215
"Cc1ccc(N2CC[C@@H](NC(=O)N3CCC[C@@H]3c3ccc[nH]3)C2=O)cc1
",2.97512,0.882863968222,3.246901380613963
"CN(Cc1cccc(-n2cccn2)c1)C(=O)c1cc(=O)n(-c2ccccc2)[nH]1
",2.6235,0.582435317285,2.510221219876339
"CC[C@H](NC(=O)C1CCCCC1)c1c(C)nn(C)c1C
",3.18454,0.905095146762,2.7364138313457627
"Cc1cc(Br)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(Br)c1
",4.82802,0.614531830915,4.01329041906859
"C[C@@H](O)[C@@H](NC(=O)Nc1ccc(F)cc1F)C(=O)[O-]
",-0.4144,0.719464663723,3.1742149885209714
"CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
",2.43312,0.874974014871,2.0960425324968064
"C[C@@H]1C[C@@H](CC(=O)N2CCCN(C)C3(CC[NH+](C)CC3)C2)NC(=S)N1
",-0.7872,0.583832591028,5.338480220224325
"C[C@@H](Cc1cccs1)C(=O)N1CCN(c2[nH+]ncc3ccccc23)CC1
",2.6378,0.709881027694,3.5970700097757327
"C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1cccc2c1CN(c1nccs1)C2
",3.94098,0.689667237134,2.954871299342706
"O=C(NC1CCCCC1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1
",4.3858,0.465161833015,2.4925594065201686
"CC(C)(C)C1=C[C@@H]([C@H]2CC(=O)NC[C@H]3N=C4C=CC=CN4[C@H]23)N=N1
",2.4217,0.8041785462090001,5.284454619948488
"CC[C@H](O)c1ccn(C[C@H]2CCCO2)c1
",2.1105,0.8270222095890001,3.4977793641581547
"COCc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccc(OC)cc1
",2.8137,0.729947813521,2.05604840838258
"CN(C)C(=O)c1ccc(CNC(=O)N[C@H]2CCc3c(O)cccc32)cc1
",2.5807,0.788198069609,2.616647839624326
"Cc1ccc(-c2noc([C@H](C)[NH+]3CC[C@H](C(N)=O)C3)n2)cc1F
",0.63522,0.8813648129260001,4.3803750013510125
"[NH3+][C@@H]1CC[C@@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1
",1.6993,0.765709804853,5.555531126739494
"C[C@@H](CN(C)c1nc(-c2ccncc2)nc2c1cnn2C)N1CCOCC1
",1.5822,0.683931615503,3.2074793286153684
"COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C2\C(=O)Nc3c(C)cc(C)cc32)c1
",3.56414,0.331869983282,2.7458179505368565
"COc1ccc(Cl)cc1NC(=O)CCN1CC[NH+](C)CC1
",0.5075,0.849257570975,3.0650955109145688
"Cn1ccnc(Nc2ccc(OCc3noc(C4CC4)n3)cc2)c1=O
",2.3633,0.7369162090170001,2.4308550823304884
"COc1cc(C2CC(C(=O)[O-])C2)ccc1Br
",1.7012,0.855240357024,2.7002232517347355
"O=C(CCc1ccc2c(c1)OCO2)NNC(=O)c1ccccc1O
",1.5147,0.7464850348600001,2.029102369207409
"COc1cc(/C=N/c2cccc(F)c2)ccc1OCc1cccc(C(=O)[O-])c1
",3.5274,0.576233890255,2.4892802369703557
"Cc1c(C(=O)Nc2cnn(CC(C)C)c2)oc2c1C(=O)CC(C)(C)C2
",3.84792,0.885680160024,2.7331091547286785
"Cc1cc(N(C)C)ccc1NC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1
",3.34722,0.8244246458519999,2.473514538404997
"Cc1cc(C(=O)N2CCC(OC[C@H]3CCCO3)CC2)no1
",1.78322,0.852796852818,2.856415796017353
"COC(=O)CCN1CCN(C(=O)NCCc2ccsc2)[C@H](C)C1
",1.5694,0.8066198073209999,2.833435269928696
"CN(C)C(=O)[C@H](NS(=O)(=O)NCc1ccccc1)c1ccccc1
",1.4401,0.8035276769399999,2.6267234753686197
"CCOc1cc(CNC(=O)NCc2cc(Br)ccc2OC)ccn1
",3.2508,0.744247244592,2.1231158356642257
"CCn1c([C@@H]2CCC[NH+](Cc3cc(OC)cc(OC)c3)C2)nn(C)c1=O
",0.5814,0.8332562481319999,4.2577349991598
"CN(C)c1ccc(N(C)CC(=O)N2CCNC2=O)cc1
",0.7406,0.8960482792710001,2.3724550960907376
"C=CCOC(=O)N1CCC2(CC1)CNC(=O)C2
",0.9111,0.738371669833,3.2573927296829925
"O=C(CCCc1ccccc1)NNC(=O)c1n[nH]c([O-])n1
",-0.3378,0.672857904816,2.7106128512014003
"O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1
",2.9731,0.783373481016,3.742851140910352
"NC(=O)NC1CC[NH+](Cc2ccc(OCc3ccccn3)cc2)CC1
",0.8762,0.740598990616,3.2753024479785404
"COc1ccc(NC(=O)c2ccc(C)[nH]c2=O)cc1OCC(F)(F)F
",2.88532,0.856431328554,2.2223510099322983
"COc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)Cn3nc(C)ccc3=O)CC1)O2
",0.74392,0.811481730602,3.14078705840868
"Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
",4.57552,0.459602284174,2.7438117115783225
"Cc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)CCC3)cc1
",4.0853199999999985,0.8143706019679999,1.8043943184283793
"O=C1COc2cc(C(=O)Oc3ccc(F)cc3Cl)ccc2N1
",3.0292,0.6743599857189999,2.172441719469635
"C[C@H](NC(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1cccc(Br)c1
",4.2992,0.783604027826,2.797283953058871
"COc1ccc(CN2CC[NH+]([C@H](C)C(=O)N3CCc4ccccc43)CC2)cc1OC
",1.3821,0.7901508498350001,3.4979384632282113
"CC(C)[C@H](C)S[C@@H](C)C(=O)NC(=O)Nc1ccccc1F
",3.64,0.849604378802,3.0709241489451085
"O=C(NCCNc1ccc([N+](=O)[O-])cc1)N[C@@H]1CC=CCC1
",2.4146,0.325329029954,2.797268186347873
"C[C@@H]1CN(Cn2nc(Br)nc2Br)CCO1
",1.4813,0.826286808771,3.5474900358771224
"O=C(NCC[NH+]1CCC[C@@H](O)C1)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
",0.1146,0.66244866485,4.1438558642452925
"O=C(Nc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
",4.4275,0.586826290914,2.2549331683934266
"Cc1ncccc1NC(=O)C(=O)NCc1cn2cc(Cl)ccc2n1
",1.94602,0.715347697686,2.46756538317554
"O=C(Nc1ccc(Cl)cn1)[C@H]1CCC[NH+](CCOCCO)C1
",-0.0227,0.632777337699,4.23002091866673
"COc1ccc(N2C[C@@H](CNS(=O)(=O)c3cccs3)CC2=O)cc1
",2.0881,0.852895159024,2.6673661916514586
"Cc1ccc(Cn2nc(C)c3c(C(=O)[O-])cc(-c4ccccc4)nc32)cc1
",3.1269400000000003,0.555752835197,2.365964123676184
"NNc1ncc(Br)cc1C(F)(F)F
",2.1485,0.599567563422,2.6387655418640303
"CCc1nn(C)c(OC)c1CNC(=O)[C@H]1C[C@H]1c1ccc(C)s1
",2.78092,0.8789944461329999,3.5432521352779816
"CC(C)[C@@H](NC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1
",4.0055,0.736581206716,2.5900075386589436
"N#CCCc1nc2ccccc2[nH]1
",2.01908,0.754724520508,2.214681855271984
"Cc1cccc(OC[C@H](C)NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)c1
",3.05562,0.810210852817,2.9709158570863163
"O=C(NCc1csc(=O)[nH]1)c1ncncc1Cl
",0.8098,0.8778565359280001,2.9421867741482486
"CCOc1ccc2cc(C#N)c(SCC(=O)N[C@H](C)CC)nc2c1
",3.5119800000000003,0.760947116461,2.727546207860009
"CCc1ccc(C2=CC[NH+]([C@@H](C)C(=O)N(C)CCC#N)CC2)cc1
",1.68158,0.8715897158370001,4.190690247379127
"N#Cc1ccc(CSc2nnnn2-c2ccccc2)cc1
",2.82628,0.6871848481389999,1.977081585692716
"Cc1cc(C)c(C[NH2+]C[C@H]2CCCN(c3ncccn3)C2)cc1C
",2.38186,0.918445036174,3.5696509250766004
"O=C(C[NH+]1CCC[C@H]1Cn1cccn1)Nc1ccc2c(c1)OCCO2
",0.3403,0.840062030324,4.157931809239627
"O=C(Nc1cccnc1)C(=O)N1CCN(Cc2cccs2)CC1
",1.426,0.873664910023,2.16588420466155
"C#CCN1CCC(C(=O)N(C)C[C@@H](C)C(=O)NC)CC1
",0.1721,0.748751560617,3.064570148362078
"Cc1ccccc1CN(C)C(=O)CS(=O)(=O)c1cccc[n+]1[O-]
",1.06072,0.612876964525,2.6020672455013063
"CCC[C@@H](Cc1ccc2nccnc2n1)[NH2+]CC
",1.3193,0.844120661029,3.972611396319557
"CC(C)C(=O)N1CCC[C@H](C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1
",3.9874,0.812579585328,2.915215512907352
"CSCc1cc(NC(=O)[C@H]2CCO[C@H]2C)ccc1Cl
",3.5665,0.901143222901,3.2763056590579818
"O=C([O-])c1nc(Cl)ncc1Br
",0.256,0.67172649051,3.386986543193782
"O=C(NCCc1csc2nc(-c3ccccc3F)nn12)C(=O)NCc1ccc(F)cc1
",2.7111,0.448503121694,2.4704903933171782
"Oc1ccc(Br)cc1C[NH+]1CCC([C@@H](O)c2ccc(F)cc2)CC1
",2.8223,0.740803192341,3.852063476719332
"COC(=O)[C@H](C[NH+](C)CC(C)(C)O)c1ccccc1
",0.2288,0.7425181461499999,3.951876563181607
"CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2
",3.9009,0.568597733297,3.4033679924405837
"C[C@H](CC(F)(F)F)[NH2+]CCc1nc2c(s1)CCCC2
",2.4687,0.887101260122,4.1134222611782745
"CC(C)CCC(=O)N1CCN(CC(=O)N[C@H]2CCCCNC2=O)CC1
",0.3517,0.7390093134960001,2.732313867535561
"CC(C)c1cc(NC(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)[nH]n1
",2.8358,0.7766465623540001,3.0720058780602493
"CC(C)[C@@H]1C[NH2+]CC[C@@H]1c1cccnc1
",1.4045,0.7849936074449999,4.366899221045451
"Cc1nc(C(C)(C)C)sc1C(=O)NC(C)(C)c1ccccc1
",4.41412,0.8718512676279999,2.3653551694422976
"COc1ccc(C(=O)NCC[NH2+][C@H]2CCC[C@@H](C3CC3)C2)cc1
",1.9572,0.759630881839,3.653130741047212
"Cc1nsc(NC(=O)CC2([NH3+])CCC2)c1C(=O)[O-]
",-0.6917800000000001,0.786278794533,3.880774079838068
"CC[C@@H](O)Cn1c(=O)n(CC)c2ccccc21
",1.5938,0.880718750079,2.569526117571698
"O=C(N[C@@H]1CC=CCC1)N1CC[C@@H](CSc2ccccc2)C1
",3.9189,0.65184534533,3.194426869638834
"Cc1cc2c(N[C@@H]3CCC[C@@H](C(N)=O)C3)ncnc2s1
",2.45572,0.909072403979,3.242741176420284
"COc1ccc2ccc(OCc3nc(C(=O)N4CCCCCCC4)co3)cc2c1
",4.8217,0.593420424367,2.2450290844171508
"CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCC(C)CC1)N(c1cccc(Cl)c1C)C2=O
",4.1356199999999985,0.616478194421,3.2529425921476136
"CC[NH2+][C@@H]1[C@@H](CN2CC[NH+]3CCC[C@@H]3C2)CCC1(C)C
",-0.2626,0.7537900196449999,6.081668594917423
"C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.2432,0.835540233697,4.477886442941138
"CC(C)Cc1ccc([C@@H](C)NC(=O)Cn2c(-c3cccs3)noc2=O)cc1
",3.6407,0.655885347854,2.808714255429445
"N#Cc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1Cl
",4.002680000000002,0.8401952886220001,1.9664360585025733
"O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc2ccccc12
",2.8187,0.768161787402,2.4654107142291717
"C[C@H]1CC[C@@H](NC(=O)c2ccc(Br)nc2)C[C@@H]1C
",3.3986,0.8337738833830001,3.191412029369093
"CCc1ccccc1NC(=O)CSCC#N
",2.44428,0.795812902063,2.065530013809872
"CC1(NC(=O)c2cnn(CC(=O)NC3CCCCC3)c2)Cc2ccccc2C1
",2.6193,0.8346366231929999,2.6200998523549717
"Cc1c(C(=O)[O-])sc2c1c(=O)n(Cc1ccccc1)c(=O)n2CC[NH+]1CCCCC1
",0.01372,0.6176273569740001,3.72314407798706
"CC[C@@H](C)[C@H](Cc1ccc(F)c(F)c1)[NH2+]C
",2.1152,0.79776272246,3.828028352187364
"CN(CCOCC1CC1)C(=O)c1ccc([S@](C)=O)cc1
",1.9226,0.7263481474079999,2.8360155096674404
"CC[NH+]1CCC[C@@H]1C[NH2+]Cc1ccccc1C1CC1
",0.6946,0.764291295886,5.066856834674819
"COc1cccc(CN[C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)c1OC
",3.0915,0.803438430445,3.193138792259578
"Cc1cccc([C@H](C)NC(=O)c2ccc(NC=O)cc2)c1C
",3.36274,0.8154186558390001,2.463751522683669
"CC(C)CS(=O)(=O)N1CCCc2c(NC(=O)OC(C)(C)C)cccc21
",3.772,0.8515520388600001,2.5231756908264704
"CC(=O)N[C@H]1CCN2C(=O)[C@H]3CCCCN3C(=O)[C@H]12
",-0.5133,0.721393047292,3.453247828469186
"CC[C@@H](NC(=O)COc1ccc(C(C)C)c(C)c1)C(=O)N1CCOCC1
",2.25082,0.809646347805,2.6337344834599428
"CCC[NH2+][C@@]1(CO)CC[C@H](SC(C)C)C1
",1.385,0.733613341891,5.2464015728060005
"Cc1cc(C(=O)N2CCN(C3CC3)C[C@@H]2Cc2ccccc2)c(C)o1
",3.42794,0.8392505891500001,2.736486268092751
"Clc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1
",5.3973,0.522560621926,2.537713740444868
"CC(C)CC[NH+](C)[C@H](C)C(=O)Nc1ccccc1C(F)(F)F
",2.5932,0.828482529992,3.8007392589471385
"C=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C
",4.3844,0.5186383948009999,3.3803239565230236
"CCN(Cc1cccs1)C(=O)NCCCc1c(C)noc1C
",3.51724,0.7756537975560001,2.3978035060701317
"CCC[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.9827,0.8974860833409999,2.2637671227393468
"Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(N)=O)c2=O)c1
",1.7462400000000002,0.594805450343,2.481780971236089
"CCc1nc(C(=O)NCC[NH+](CC)CC)n[nH]1
",-0.9784,0.602083873536,4.005510444361014
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc(C(N)=O)nc1
",1.928,0.923027355264,2.5657256290532384
"COc1nn(C)cc1C(=O)Nc1ccc(C(N)=O)cc1
",0.7799,0.874281996155,2.008021809377452
"COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1CCCC1=O
",2.9527,0.812945870931,2.625027601395105
"COCCn1cc(NC(=O)C(=O)NC2CCCCC2)cn1
",0.9169,0.8025594565019999,2.232438235816785
"COc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCC(C(N)=O)CC1
",-0.3474,0.6939183578020001,3.764421930431654
"O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)[C@@H]1COc2cc3ccccc3cc2O1
",3.5237,0.521334007619,3.0911615461813184
"Cc1cc(-c2nn(C)c(Cl)c2CN2CCCC[C@H]2CC[NH+](C)C)no1
",1.92602,0.8532713564059999,4.062149911491605
"O=C(NC(=S)N1CCN(CCO)CC1)c1ccc(Br)o1
",0.6667,0.7845396264229999,2.385374861325502
"O=C(C[C@@H]1C=CCC1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1
",4.5749,0.7024994301459999,3.11066979199814
"COc1cccc(N2CC[C@H](C[NH2+]Cc3ccc(C#N)cc3)C2)c1
",2.15678,0.889556275764,3.3389385122720148
"CC[C@@H]1CCCCN1C(=O)c1nn(CC(C)C)c(=O)c2ccccc12
",3.4572,0.8373399369869999,2.6606936477553433
"C[C@@]1(NC(=O)NN)CCS(=O)(=O)C1
",-1.2635,0.299233885832,3.5158713277155136
"Cc1nccn1-c1ccc(CNC(=O)N[C@@H](C)[C@@H](C)CO)cc1F
",2.13592,0.759877896151,3.2073958000354263
"CNC(=O)c1ccc(Cl)c(NC(=O)Cc2csc(C)n2)c1
",2.6457200000000003,0.905121853202,1.999187917514396
"COc1cccc(OCCNC(=O)N[C@@H](C)c2ccc(F)c(F)c2)c1
",3.4126,0.737328632358,2.3902525488542423
"C=CCOc1ccc(OC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
",3.2828,0.5120517254770001,2.7164107912973385
"CCC(CC)(NC(=O)NCc1ccccc1F)C(=O)[O-]
",0.9336,0.825744219158,2.7377901543657948
"COc1ccc(/N=C/c2ccc(Cl)cc2)cc1
",4.0992,0.7184017141210001,1.7633102239127698
"C=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(C(=O)[O-])c1
",2.9957,0.5503250274539999,2.979470262183998
"O=C(NCc1nc2ccccc2[nH]1)c1ccc(OCc2ccccc2)cc1
",4.0719,0.52633788945,1.812380192607252
"CCN(CC)c1cc(C2CC[NH+](C[C@H]3CC=CCC3)CC2)nc(-c2cnccn2)n1
",2.8984,0.709540268865,4.328450530230977
"CC1(C)C[C@@]2(C[NH+]=C(N)O2)C(C)(C)O1
",-0.8718,0.558393218549,5.6199224863666135
"CC(C)Oc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)cn1
",2.1336,0.860450635888,2.65056419720589
"O=C(NCc1ccsc1)N[C@H]1C[C@H]1c1cccc(Cl)c1
",3.7568,0.8611056521420001,2.9534619358786087
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N[C@@H](C)c1ccc(C#N)cc1
",2.60748,0.892903719094,3.3579636560376716
"O=[S@@](c1cc(Cl)ccc1Cl)[C@@H]1CCC[NH2+]C1
",1.8268,0.886047301621,4.6667563664986345
"O=C(c1cc(-c2ccco2)on1)N1CCC(Oc2cccnc2)CC1
",3.0132,0.7188703676729999,2.433429406654815
"C[C@H](NC(=O)c1cccs1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1
",4.6305,0.593085812907,3.0350520434407584
"CCN(C)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1
",3.826,0.7961698836159999,2.998884827918888
"C=CCn1c(CCO)nc2ccccc21
",1.7571,0.772729752752,2.1245302565498925
"CCc1c(C(=O)Nc2ccc3c(c2)OCO3)cnn1Cc1ccccc1
",3.4748,0.749146186027,2.1277238214474656
"CCN(C[C@H](C)C(=O)OC)C(=O)[C@H]1CCO[C@@H]1C
",1.069,0.7005788406910001,3.642282144753709
"COc1ccc(C(=O)N2CCN(Cc3cnc(N(C)C)s3)CC2)c(OC)c1
",2.1843,0.755963778014,2.2852316298542164
"COc1ccc2cc(/C=C/C(=O)c3cnccc3C)ccc2c1
",4.44792,0.505087042764,2.1377887240227853
"CC[C@H](C)Oc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1
",2.5138,0.7979234392260001,2.4294465083935397
"Cn1ncc(N)c1NC(=O)Nc1cccc2ccccc12
",2.7995,0.670646003548,2.186942081970632
"Cc1ccc(C)c2c1C(=O)C(=O)N2CC[C@H]1CCCC1=O
",2.5920400000000003,0.7999899989899999,3.0320403253037824
"CCCCSc1nnc(CNC(=O)c2ccccc2)o1
",2.8918,0.622201767481,2.034983699900721
"C[C@H]([C@@H](C)Cl)[C@@H]1CCOC2(CCSCC2)C1
",3.9422,0.673750212438,4.874562303491024
"CCOC(=O)c1cccc(NC(=O)NCc2nnc3n2CCCCC3)c1
",2.5029,0.8003861699770001,2.192485489463662
"CSc1nn(CC(=O)NC(C)(C)C)c(N)c1-c1nc(-c2ccc(C)cc2)no1
",3.12732,0.624452673861,2.6678337184888377
"Cn1c(C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc2ccccc21
",3.6699,0.685735075959,2.0073845663867385
"O=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2cc(Br)ccc2o1
",4.2786,0.246238109848,2.3473185765664564
"Cc1nn(C)cc1CCC(=O)N1CCOC[C@@H]1C(N)=O
",-0.6261800000000001,0.828734278624,3.030221663513593
"CCN(C(=O)CCn1ccccc1=O)[C@H](C)c1ccc(F)cc1
",2.9872,0.8137167552050001,2.636750055431653
"Cc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)N2
",4.74374,0.450707424421,3.5894184769164594
"Cc1noc(-c2nn(C)c3c2CN(C(=O)Cc2cccnc2)CC3)n1
",1.30092,0.723043942647,2.6523858515612595
"Cc1csc([C@@H](N[C@H](C)c2cnc3cc(C)nn3c2C)C2CC2)n1
",3.91296,0.738845347991,3.6167671704560487
"COC(=O)c1cccc(NC(=O)c2c(C)nc(-c3ccco3)nc2SC)c1
",3.80582,0.39422690312,2.3400350711497615
"CCC[C@H](C(=O)Nc1ccncc1)c1ccccc1
",3.604,0.8629853060439999,2.2752577487096097
"CC(=O)Nc1cccc(C(=O)NCc2cc[nH]n2)c1
",1.2981,0.780846911721,2.374089969165544
"C[C@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1nc(C(C)(C)C)no1
",3.2597,0.8382994673109999,3.2415166222190934
"COC(=O)c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1
",4.3271,0.3367388572510001,1.9813485778677151
"O=C1O[C@H](CC(=O)c2ccco2)C(Cl)=C1Cl
",2.467,0.618657637826,3.3930078399739845
"CCOC[C@@H]1CCCN(CN2C(=O)C(=O)c3cccc(F)c32)C1
",2.061,0.782895582415,2.929088761052956
"COC(=O)N1CCC[C@@H]1C(=O)O[C@H](C)c1ccc(Cl)s1
",3.2365,0.7903894385870001,3.2273989312969844
"COc1ccc(CN2C[C@H](C(=O)N3C[C@H](C)OCC3(C)C)CC2=O)cc1
",2.0696,0.8283967749519999,3.2651569959985767
"CC(=O)NCCOc1cc(C)ccc1C(C)C
",2.63332,0.7940772656049999,1.8693103945495864
"C#Cc1cccc(N(CC(=O)NC)C(=O)c2c(CC)noc2C)c1
",1.91952,0.857370363408,2.722937699094913
"C[NH2+]Cc1nnc([C@]2(C)CCCO2)o1
",-0.2116,0.7536132200329999,4.761301348919188
"C[C@H](Cc1ccccc1Cl)NC(=O)c1cccnc1[S-]
",3.0018,0.873848176254,3.0176837014756317
"CC[C@@H](C)[S@](=O)[C@@H](C)[C@@H](C)C(=O)OC
",1.7312,0.667794793762,4.174795097190362
"Fc1ccc(-c2csc(NC3CCCC3)n2)cc1
",4.3037,0.85468169633,1.9178369063983
"O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)c1ccc(F)cc1[N+](=O)[O-]
",4.0286,0.652818768549,3.188480882473208
"O=C([O-])C1CCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c(O)nc3ccccc3c2=O)CC1
",2.0397,0.366160001708,3.415081091510368
"NC(=S)c1cc2ccccc2c2ccccc12
",3.6272,0.503074994884,1.7785890308201484
"COC(C)(C)C[C@@]1(C)CC[NH2+]C[C@H]1c1ccccc1F
",2.6978,0.897377169347,4.4305013089193634
"CCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1
",0.2518,0.7144997594370001,3.841587165642168
"CCn1c(=O)oc2cc(NS(=O)(=O)c3ccc(CC(C)C)cc3)ccc21
",3.6137,0.696281385316,2.1853217971559697
"O=C(NC1=N[C@@H]2CCCCC[C@H]2S1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
",1.0722,0.739636708481,4.036743891888526
"Cc1cnc([C@H](C)NC(=O)N[C@@H]2C[C@@H]2C2CCCCC2)s1
",3.78052,0.8625810390399999,3.62053591611704
"CCc1ccc([C@H](C)NC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
",2.8624,0.560204744058,2.4312248680753274
"CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1ccc2ccccc2c1
",4.3044,0.554882483253,3.0093696335462368
"CC1=NC(C(=O)Nc2ccc(Cl)cc2C)=C(C)[C@@H]1S(=O)(=O)N1CCCCC1
",3.5197199999999995,0.806733169436,3.2766400514683993
"C[C@@H](Oc1ccc2ccccc2c1Br)C(=O)Nc1ccc2c(c1)OCO2
",4.737,0.640842868472,2.504467944998405
"CC(C)(C)OC(=O)N1CCC[C@@H](CCNC(=O)Cc2cccc(Cl)c2)C1
",4.0359,0.8079749841380001,2.561876791152251
"CC(C)CC[C@@H](C)NC(=O)NC[C@@H](O)c1ccccc1F
",2.983,0.716902358019,2.8438204184650626
"O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
",0.6275,0.598387076995,2.9282694604470336
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
",2.5566,0.610610034843,2.554387197336885
"CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CC[C@H](C)C3
",4.2417,0.245877854075,2.8926688434872734
"Cc1nn(CCCl)c(C)c1C(=O)NCc1cc(F)ccc1F
",2.94694,0.850355288346,2.3057195110329123
"C=CCOc1ccc(C(=O)N(C)CC(=O)N(C)C)cc1
",1.4116,0.74587342411,2.054600410776054
"CCOC(=O)c1cnc(-c2ccc(Br)cc2)nc1Cl
",3.7362,0.612154138967,2.0349763745840246
"C[C@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)[C@@H]1CCOC1
",3.1604,0.758197549424,3.22780103998719
"CCCC(=O)N[C@@H]1CCC[NH+](C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)C1
",1.7966,0.8140256477069999,4.329078531861514
"COc1cccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1
",4.46254,0.6905664182719999,1.9286004062181397
"Nc1ccc(SCCO)nc1N
",0.3304,0.604275623891,2.7513010019672777
"O=c1ccc2c(Cl)cccc2o1
",2.4464,0.583080986607,1.9520162220413209
"Brc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2cccnc2)cc1
",4.753,0.521826356828,2.744959933010392
"[NH3+][C@H]1CCN(c2nc(Cl)nc3ccsc23)C1
",1.1653,0.788295737121,3.85066960646836
"Cc1oc2cc(OCC(=O)N3CCN(c4ncccn4)CC3)ccc2c(=O)c1-c1ccccc1
",3.28602,0.447560814621,2.3789950784370024
"COc1ccccc1/C=C(/C(=O)N[C@H](C)c1cn(C)nc1C)c1ccccc1
",4.15512,0.499881116674,2.7633415795547567
"CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1cccc(C)c1
",4.67852,0.553262387085,3.0768035544859784
"CC(C)[NH2+][C@@]1(CO)CCC[C@@H](OCC2CCOCC2)C1
",1.0751,0.778229559921,4.386457775610565
"O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
",0.7318,0.6292948285509999,4.042288991280988
"COC(=O)[C@@H]1C[NH2+]C[C@H](c2ccccc2)C1
",0.5265,0.7532675004970001,3.879490613990273
"C[NH+]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)CC1
",2.6924,0.638919161159,3.4129902514592283
"CC(C)(C)C(=O)[C@@H]1[C@H](c2ccco2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
",4.29616,0.7538295439560001,4.014895343306113
"CC[NH2+][C@H](CSC)c1cccc(OCC)c1
",2.0727,0.7927927162389999,3.7017838539599976
"Cc1ccn2c(CN3CCN(C(=O)Cc4ccc(OC(F)F)cc4)CC3)c(C)[nH+]c2c1
",2.85854,0.601130828753,3.1111823749310688
"O=C(CCS(=O)(=O)C1CCCC1)NCc1cc[nH+]c(N2CCCC2)c1
",1.4646,0.800117017902,3.319974313099719
"Cc1ccccc1[C@@H](NC(=O)C1CCN(C(N)=O)CC1)C(C)C
",2.59902,0.892934025342,2.6006186680690178
"COc1ccc(CC(=O)N2CCO[C@H]3CCC[C@H]32)c(OC)c1
",2.0262,0.857921693972,2.9455417977876093
"CCc1ccccc1NC(=O)C(=O)N(C)Cc1csc(Br)c1
",3.6701,0.799871874368,2.3648371024578783
"CC(=O)Nc1ccc(C[NH2+]Cc2cccnc2N(C)C2CCCCC2)cc1
",3.0725,0.781079022071,2.984202293198969
"Cc1nc(Cl)cc(N(C)C2CCC2)n1
",2.42712,0.7039883438050001,2.503679775975538
"CC(=O)N1CCN(C(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(C)cc3)c2C)CC1
",3.00024,0.5913669570929999,2.402493959982765
"CCc1nn(C)cc1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1
",2.5598,0.702891460316,2.220825861937921
"CC[C@@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
",3.5752,0.642101407547,2.5857539741044318
"Cc1ccc([C@H](O)C2(C[NH3+])CCCC2)cc1F
",1.96982,0.835191167957,3.584608277964497
"CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1cccc2ccccc12
",4.3044,0.554882483253,2.976412710469315
"CC(C)Cn1ccnc(NCCOc2ccc(F)cc2F)c1=O
",2.6684,0.7929774303910001,2.299236647973835
"Cc1noc2nc(-c3ccccc3)cc(C(=O)OC[C@@H]3CCCCO3)c12
",3.92412,0.640375522391,2.7393572567392948
"C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1
",5.1532,0.479044419008,3.0694885178296225
"COc1ccccc1C(C)(C)[NH2+]CCCCC#N
",2.18758,0.753110494238,3.2481397336842233
"CCOc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1[N+](=O)[O-]
",4.9809,0.392225514488,2.532638092668538
"CCC(=O)N1CCC(c2nc(C)c3c(n2)N(Cc2cccc(F)c2)C(=O)CC3)CC1
",3.5195199999999995,0.7558011906919999,2.592032222783441
"N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c(F)c1
",1.5205799999999998,0.856093331084,2.6774085781589267
"O=C1C=CC2=C(c3ccccc3C(=O)[O-])[C@@H]3C=CC(O)=C(Br)[C@@H]3OC2=C1Br
",3.2984,0.674969383827,4.559092622219092
"C[C@H]([NH2+][C@@H]1CCCOc2c1ccc1ccccc21)c1nc(C(C)(C)C)no1
",4.0586,0.7313372163420001,4.0185805662750385
"COc1ccc2cc([C@@H]([NH3+])[C@@H]3CCO[C@@H]3C)ccc2c1
",2.5564,0.931162850535,3.8215810465418967
"O=C1CCCN1[C@H]1CCC[NH+](Cc2c[nH]nc2-c2cccnc2)C1
",0.6414,0.8823299027670001,4.551881301857546
"CCNc1cccc(CO[C@@H]2C[C@@H](C)CC(C)(C)C2)n1
",4.2448,0.8376930261200001,3.2857875326955845
"CC(C)C(=O)Nc1nnc(-c2cccnc2)s1
",2.1946,0.906389471991,2.123276197225172
"O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)Nc1ccccn1
",3.3587,0.444033391991,2.0364831331883573
"CO[C@H](C)C(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(F)c2)c1
",3.1932,0.852964692339,3.45182398679749
"COc1ccc([C@@H](O)[C@H](C)N[C@H](C)c2cc(F)cc(F)c2)cc1
",3.7461,0.826679003035,3.093330530197166
"CC[C@H]1CCCC[C@@H]1Oc1nc(C(F)(F)F)ccc1C#N
",4.31968,0.799849210763,3.3696547476567416
"O=S(=O)(c1ccc(F)cc1)N1CCC([NH+]2CCc3ccccc3[C@H]2c2ccccc2)CC1
",3.2094,0.651987944408,3.768621941238548
"CCCCS(=O)(=O)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)[nH+]c1
",1.3338,0.820338367787,4.157011029508752
"C=C(C)COc1cccc(NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)c1
",3.79874,0.737132713712,2.906033777007279
"CCCS(=O)(=O)NC1CCN(C(=O)/C=C/C2CC2)CC1
",1.273,0.760040704328,2.5886086625243045
"CCCNC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
",3.0772,0.871150215793,2.528905996911273
"C[C@H](CCc1ccccc1F)C(=O)O[C@@H](C#N)C1CC1
",3.23978,0.736893134605,3.33961319703125
"COc1cc(OC)cc([C@@H]2CCN(C(=O)c3cc(F)ccc3OC)C2)c1
",3.4812,0.802019512371,2.49577471001421
"CCCCN(C)C(=O)c1cn2c(n1)CN(CC)CC2
",1.5907,0.8179581579880001,2.601388566166026
"Cc1ccc(NC(=O)c2n[nH]c3c2CCC3)cc1C(=O)N(C)C
",2.16092,0.914466405818,2.305318138358448
"COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
",3.1726,0.8005263364830001,1.9222295167196288
"CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)C1CCCCC1
",3.7937,0.567632848403,2.7235025838638087
"Cc1cn2c(C[NH+]3CCCC[C@H]3c3cccn3C)c(C)nc2s1
",2.6612400000000003,0.7826556025270001,4.659234237550709
"CC(C)N1CCO[C@H](c2nnn[n-]2)C1
",-0.3895,0.665296825635,4.545882887380729
"Cc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Cl
",5.0872199999999985,0.495320500442,2.495631928008713
"CC(C)c1cc(/C([O-])=N/S(=O)(=O)c2c(Cl)cccc2Cl)[nH]n1
",2.3357,0.668267457352,3.286178376743472
"COc1ccc(OS(=O)(=O)c2cn(C)cn2)cc1F
",1.3355,0.8018544109829999,2.5131844464830966
"COc1ccc(CNC(=O)C2CC[NH+](C[C@H]3CC=CCC3)CC2)cc1
",1.9626,0.779957835269,3.734385708571239
"CC(C)[C@@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)N1C[C@H](C)O[C@H](C)C1
",0.6711,0.80598099197,3.8013751635929367
"CC1CCN(C(=O)CC#N)CC1
",1.15858,0.5937322522089999,2.2243247781910562
"Cc1ccc2nc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)sc2c1
",4.41482,0.693370318135,2.466150779006501
"CCCC(=O)N1[C@H]2CC[C@@H]1c1cnc3cc(C)nn3c1C2
",2.4260200000000003,0.8506763624279999,4.2744263258096975
"COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCn2nc(C)c(C)c2C)cc1
",4.29566,0.7608546816840001,3.5723021883129364
"COc1ccc(-c2nonc2NC(=O)c2ccccc2Cl)cc1OC
",3.6595,0.7277477701270001,2.057729676046632
"COC(=O)c1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1
",4.5346,0.557132642172,2.529720265555362
"CCC[NH2+][C@H]1CC[C@@H]([NH+]2CCC(CC)(CC)CC2)C1
",1.366,0.733772499718,5.843837347495332
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)c2cc(NC(C)=O)ccc2F)C1
",2.8355,0.828014715041,2.823612560383019
"Cc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)cc1
",4.97904,0.482212971374,2.6779714912527433
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",1.6657,0.885233147406,3.1202369081580725
"C[C@@H]1CCCCN1C(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1
",2.26988,0.8453627519149999,2.9638556657884827
"Cn1cc(S(=O)(=O)/N=C(\[O-])c2cccc(F)c2)cc1C(N)=O
",-0.2411,0.637298940401,3.0035760299377348
"C[C@H](NC(=O)COc1ccccc1C(N)=O)c1ccccc1Cl
",2.6951,0.849216780044,2.246232266970116
"CN1CCO[C@H](CNc2nccnc2C(=O)[O-])C1
",-1.4174,0.7428169733159999,3.5292741530198715
"C[C@@H](NC(=O)NOC1CCCC1)c1ccc(N2CCCC2=O)cc1
",3.0478,0.805492153055,2.8659974133709163
"O=C([O-])COc1ccccc1/C=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1
",0.2033,0.706393175652,3.651066790240388
"CC[NH+](C)C[C@H]1CCN([C@@H](C)c2nc(Cc3ccccc3)no2)C1
",1.5779,0.8452404507979999,4.077376738470877
"CCN(C(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1C
",4.01022,0.871833854806,1.8496791874572975
"CCN(C)c1ccccc1NC(=O)C(=O)NCc1ccc2ccccc2c1
",3.5508,0.667092290876,2.0885555322675917
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",0.7246199999999999,0.876012826486,4.78744276594045
"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1cccc(OCC(=O)N(C)C)c1
",1.5724,0.840101239814,3.0053533242553554
"CC[C@@]1(C)CN(Cc2cc(C)nc3ccccc23)CC[NH2+]1
",2.09092,0.939840218843,3.6713420759669138
"CS(=O)(=O)N1CCC[C@@H]1C(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1
",2.3125,0.74659509499,3.519481328451022
"Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(F)cc2)c2cccs2)cc1
",3.68912,0.5921638225729999,2.646005290138234
"C#CCCCOC(=O)c1cn(CC)nc1C(C)C
",2.5966,0.440166610833,2.7821322234801418
"CC(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1CCCC1(C)C
",1.5152,0.81054581237,3.6399901290103607
"Fc1cccc([C@@H](CBr)CC[C@H]2CCCO2)c1
",4.2634,0.708260223005,3.1193076284068697
"CC[NH2+][C@@H](c1ccccc1)C1(C)CCCC1
",2.8913,0.793574674378,3.6702813121539775
"O=C(Nc1ccc(Cl)cc1)C1CC=CC1
",3.2447,0.751423326303,1.8959077162994442
"CC(C)OCCC(CO)(CO)[C@@H]1CCS(=O)(=O)C1
",0.2072,0.713472910222,3.8010242661420417
"CN(C)C(=O)CSc1ccccc1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
",3.4744,0.711725013889,2.1309966134885734
"CNC(=O)CN(CC(=O)NC)c1ccc(OC)cc1
",-0.0064,0.780876843981,2.061424387311501
"CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1
",4.5304,0.727839654615,3.357522527518084
"Cc1csc(C(=O)NC[C@H](c2ccco2)N2CCOCC2)c1
",2.45282,0.918873824911,2.8847170531061157
"Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Oc2cccnc2)cc1
",2.7166200000000003,0.765287333831,2.1828273741257647
"CN(CCOc1ccccc1F)C(=O)CS(=O)(=O)c1ccccn1
",1.5318,0.762379036599,2.313386879764991
"Cc1cc(C)cc(C(=O)NCCn2nc(-c3ccncc3)ccc2=O)c1
",2.3521400000000003,0.7685132083439999,2.169493314827486
"COC(=O)c1c(N2CCC(CNC(=O)c3cnn(C)c3)CC2)cc(C)[nH+]c1C
",1.28404,0.791100450431,3.2137323967336684
"CCCc1oncc1C(=O)N1CCC([C@H](O)CC(C)C)CC1
",2.8863,0.8702394933550001,3.1921091519396594
"CCC(CC)[C@@H](C)NC(=O)[C@](C)([NH3+])CC
",1.3379,0.6975547321150001,4.083738256917782
"COc1ccc(Cl)cc1-c1cc(NC(=O)c2cccnc2)[nH]n1
",3.386,0.753994379871,2.330548164582225
"NC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C=O)CC1
",1.2552,0.835167526847,2.1144872916129867
"CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCc2[nH]c3ccccc3c2C1
",3.1172,0.660477743406,2.922053556185721
"COc1ccc(CCC(=O)Nc2ccc(N3CCCC3)cc2C(=O)[O-])cc1
",2.2302,0.813594462206,2.243502984815045
"Cc1n[nH]c(C2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1
",1.6591200000000002,0.914215359662,3.1002110397445417
"CC1C[NH+]([C@@H](C(=O)[O-])C2CCCCC2)C1
",-0.7802,0.6958681617910001,4.5967859082973845
"COc1cccc([C@@H]2Nc3c(C(C)C)cccc3[C@H]3C=CC[C@@H]32)c1
",5.6451,0.7216109098610001,3.3442349324508083
"CC1(C)[C@@H](Nc2cc[nH+]cc2Cl)[C@@H]2CCO[C@@H]21
",2.3795,0.879017181318,4.984926569833119
"COC(=O)c1sc(NC(=O)COc2cccc(C)c2)nc1C
",2.5640400000000003,0.85492733706,1.9539672411716251
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1cccc2ccccc12
",2.947,0.414678687392,2.3846410655072585
"N#C[C@@H](NC(=O)c1c[nH]c2nccc(Cl)c12)c1ccc(F)cc1F
",3.48918,0.744380176652,3.146807746321548
"CC(C)c1ccsc1C(=O)NCCCSc1nccs1
",4.2402,0.586461662201,2.622792718468361
"Cc1nnc(CSc2cc(C(N)=O)c3ccccc3n2)o1
",2.3174200000000003,0.743952472266,2.398728235816785
"O=c1cc(C[NH+]2CCc3ccccc3[C@H]2Cc2ccccc2)occ1[O-]
",1.6384,0.7871787265279999,4.378560336079548
"Cc1ccc(NC(=O)NC2(C(=O)[O-])CC2)c(C)n1
",0.10244,0.814185894544,2.8846529259919147
"C[C@@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)c1ccccc1
",2.9447,0.407529018974,2.6473768431273026
"C[NH+](C)C[C@@](C)(O)C[NH2+][C@@H]1CCc2cc(Br)ccc2C1
",-0.2347,0.701947288791,5.0585401900382445
"CCOc1cc(CNc2nnnn2CC)cc(Br)c1OC
",2.4749,0.8210598967399999,2.4194282358167847
"Cc1cccc(N2C[C@H](C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1
",2.75782,0.917231288826,2.502389175767634
"CC(C)Oc1ccccc1C(=O)NCc1ccccc1
",3.4038,0.884983895773,1.5242874553104657
"O=C(NCc1cccc(NC(=O)[C@H]2CCCO2)c1)C1C2CC3CC(C2)CC1C3
",3.4926,0.800839761952,3.965128182561351
"N#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)nc1
",2.95348,0.9183455675700002,3.174953129106915
"CCOc1ccc(F)c(C(=O)N2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)c1F
",2.0353,0.8902684758930001,4.419528781987309
"COc1cc(SC)ccc1C(=O)NCc1nc2ccccc2n1C
",3.2338,0.71263820551,2.1030226229945423
"CCOC(=O)[C@H]1C(=O)C=C(O)C[C@H]1C
",1.2165,0.5413194742890001,3.532740784534747
"[O-]C1=NC(=S)S/C1=C\c1ccccc1/C=C1\SC(=S)N=C1[O-]
",1.9494,0.753332710068,3.999676210784772
"COc1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1
",3.6493,0.5311609517270001,2.170553066317604
"CC(C)[C@H](NC(=O)c1cc2cccnn2n1)C(=O)Nc1ccccc1
",2.1224,0.749140727648,2.8428559322314304
"CCN(CC)S(=O)(=O)c1ccc(NCc2ccco2)nc1
",2.3172,0.8504192817370001,2.2381398394673724
"Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2F)CC(=O)N3)c1
",3.5742199999999995,0.407144792839,3.0622651661301483
"C[C@H](c1ccncc1)[NH+](C)CC(=O)N1CCC[C@H](C(F)(F)F)C1
",1.4582,0.916636720796,4.2709481126147475
"C/C(=N\c1ncccc1C)c1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1O
",5.22812,0.470695825818,2.662593188435034
"Cc1ccnc(NNC(=O)c2cccc(OCC(C)C)c2)c1
",3.18172,0.79251160457,2.1041131834894866
"CC(C)N(C[C@H]1CCC[NH+](CC(N)=O)C1)C(=O)OC(C)(C)C
",0.4121,0.7881598767929999,4.474154113058543
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C[NH3+])c1ccccc1
",0.1111,0.8284114365649999,5.204188321289057
"CC(C)(C)C(=O)NCCC(=O)Nc1cc(Br)ccc1Br
",3.7025,0.779325901279,2.10008386505762
"Clc1cccnc1-n1ccc(NCc2cnc(C3CCC3)s2)n1
",4.2568,0.7199693466760001,2.7335351805513324
"C#Cc1cccc(NC(=O)CN/C(NCCC)=[NH+]\C)c1
",-0.738,0.339108478837,3.0963204657211074
"CC(C)[C@H](CO)NC(=O)CC1CC1
",0.9196,0.6788375144259999,2.6448464408376875
"C[C@H](CS(C)(=O)=O)N(C)C(=O)c1cccc(Br)c1
",1.9542,0.8504833037999999,2.6780595771076747
"COC(=O)C1=C(C(=O)OC)[C@H]2C(=CC1)[C@H]1C=C[C@H]3C=C[C@H]2[C@@H]13
",2.1933,0.580821822177,4.762203500397856
"Cc1ccc(-c2noc(C[C@](O)(c3ccco3)C(F)(F)F)n2)cc1
",3.63062,0.7659495893970001,3.112657344484578
"CN(Cc1ccccc1F)C(=O)c1cccc(-n2ncc(C#N)c2N)c1
",2.73748,0.780318238352,2.297181228135948
"CC[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O
",5.4326,0.283651491019,2.9039478885801118
"CCC[NH+]1CCC(N2CCN(c3cccc(C)[nH+]3)CC2)CC1
",0.38842,0.8894086338130001,4.4953163860329095
"COc1ccc(F)c(NC(=O)N2CCC[C@@H]2c2nncn2CC(C)C)c1
",3.4508,0.8664979342970001,2.91635447819124
"CCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc21
",1.7873,0.7893159069050001,3.138141469779
"CC[C@H](C)NC(=O)c1cccc(NC(=O)[C@@H](C)Oc2c(C)cccc2C)c1
",4.2377400000000005,0.737235567191,2.6626239985184696
"C[C@@H](NC(=O)c1ccoc1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",1.599,0.5207662199499999,3.0696724325890137
"Cc1ccc(N2C(=O)c3cc(N(C)C)ccc3[P@]2(C)=S)cc1
",3.37102,0.773847709862,3.3390025819522693
"Cn1cc(C(=O)Nc2ccn(CC(F)F)n2)c(-c2ccccc2)n1
",2.801,0.776819655314,2.4444585958452207
"Cc1noc(C2CCN(c3cc(C)c([N+](=O)[O-])cc3Cl)CC2)n1
",3.63204,0.61177445209,2.506976551819987
"O=C(N[C@@H]1C=CN=N1)c1ccc2scnc2c1
",2.3317,0.8816307672220001,3.7169964219906837
"COc1ccc(CC(=O)N2CCO[C@@H](COCc3cccc(C)c3)C2)cc1
",2.99032,0.7451873801569999,2.5235112812780898
"COc1ccc(NC(=O)N[C@@H]2CCO[C@@H]2C)c(Br)c1
",2.7566,0.8915338850419999,3.0491111742974617
"Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(C)c3C)n2)cc1C
",4.34368,0.706640954973,2.561301224972629
"CCOC(=O)Nc1ccc(NC(=O)N[C@H](C)c2ncc(C)s2)cc1
",3.90262,0.738649049604,2.6600307084340606
"Cc1ccc(-c2n[nH]cc2CNCCc2cc(F)ccc2F)o1
",3.58862,0.6662481827210001,2.760171241505301
"COc1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C
",4.21472,0.501056730953,2.181804892466697
"CCOC(=O)c1c(C)nsc1NCCn1cccn1
",1.93682,0.823590835045,2.623905353780927
"Cc1noc(COCC(=O)Nc2ncc(Cc3ccccc3F)s2)n1
",2.71972,0.6916310428820001,2.479355082330489
"Cc1ccc(OCC(=O)NC2CCCCCC2)c(C[NH3+])n1
",1.34972,0.81284170715,2.6512843896629392
"COC(=O)c1[nH]/c(=N\C(=O)CCn2c(C)cc([O-])cc2=O)sc1Cc1ccccc1
",1.51492,0.605679382113,3.3932833733975296
"COc1cccc(OC)c1C(=O)Nc1ccc(N2CCCC[C@H]2C)cc1
",4.3349,0.831711174419,2.4088412921917506
"Nc1cc([N-]S(=O)(=O)c2cncc(F)c2)ccc1Br
",2.9595,0.858461631453,3.6006294168972985
"CCCc1nnc(N2CCC3(CCC(=O)N(CCOC)C3)CC2)s1
",2.346,0.787273988197,3.2282990856117184
"NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
",1.7158,0.90714817092,2.0144841869998285
"CO[C@H]1CCCC[C@H]1NC(=O)NCC1CC[NH+](C)CC1
",0.1679,0.706746159728,4.262566277634857
"O=C1CCC[C@H]1CCOc1cc(F)ccc1F
",3.1029,0.79768922067,2.6859446527599147
"O=C(COC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",2.9815,0.706639187524,2.0989662452388327
"Cc1ccc(Br)cc1NC(=O)C(=O)N1CCOCC1
",1.55482,0.8038757523960001,2.041254168488232
"[NH3+]CC1([C@H](O)C2CCCCC2)CCCCCC1
",2.5101,0.7307068236929999,3.6528770310958647
"Cc1ccc([C@H]([NH3+])c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1
",3.32092,0.726744366939,3.1949049523745887
"CN(C)/C=C1/C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O
",1.3683,0.667412225675,2.40969271846836
"CCc1nnc(NC(=O)N[C@@](C)(COC)c2ccccc2)s1
",2.7838,0.852760925987,2.9750040955999135
"O=C(NCc1nnc2ccccn12)N1CCCCC[C@@H]1c1ccccc1
",3.5562,0.7674994550049999,2.651187305637766
"O[C@H](Cn1ccnc1)c1ccc(F)cc1
",1.7558,0.836636236443,2.5159220573440284
"S=c1n(C[NH+]2CCOCC2)nc(-c2ccccc2Cl)n1-c1ccccc1
",2.59629,0.69708889307,3.346954185819936
"CC(=O)C[NH+]1CCn2c3c(c4cc(C)ccc42)CCC[C@H]31
",1.81462,0.900004877271,4.428476896197855
"Cc1cc([C@@H]2NC(=O)NC2=N)cc(C)c1O
",1.34021,0.580565719857,3.4413463584322703
"CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC([NH+]3CCCC3)CC2)c1
",2.3169,0.854715782422,3.2796004557651472
"O=C(Cn1cnc([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2
",1.9718,0.627606667046,4.003905934128197
"COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(Br)cc2)cn1
",3.1642,0.608702611467,2.2443916207920283
"c1ccc2c(c1)CCCC[C@@H]2[NH2+]CC1CCCC1
",3.2077,0.7744879700949999,3.5014518302446067
"COC(=O)NCCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",3.1575,0.886987742612,2.1372519050729637
"CCc1ccc(-c2noc(CN3c4cccc5cccc(c45)S3(=O)=O)n2)cc1
",4.1611,0.501783501942,2.409679339534458
"O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCc3nc(-c4ccccc4)oc3C2)CC1
",3.9178,0.607153979508,2.361564223785514
"COCCOC[C@H]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
",2.7375,0.437428910734,2.67106846449364
"C[C@@H](NC(=O)[C@@H]1CCC[NH+](C)C1)c1ccc(-c2cncnc2)cc1
",1.2455,0.899783551153,4.035948644825391
"CCN1CCN(Cc2nc(C)cc(-c3ccccc3)n2)C(=O)C1=O
",1.6427200000000002,0.8088724558329999,2.334772622994544
"Cc1cc(N(C)CC(=O)N(C)C)c([C@@H](C)O)cc1F
",1.71182,0.910921660977,3.0042876502366544
"CCOC(=O)c1cnc(C(F)(F)C(F)F)nc1-c1ccccc1C
",3.98562,0.58775755925,2.6083577744042192
"C[C@@H](Oc1ccc(Cl)cc1C(N)=O)C(=O)Nc1ccc(Cl)cc1
",3.4983,0.843891772905,2.2348736131239626
"CC(C)(C)c1ccc(C(=O)NCCCn2nc(-c3cccnc3)ccc2=O)cc1
",3.4229,0.6410352127310001,2.170969424335484
"Cc1ccc2c(c1)[C@@H](NC1CC[NH+]([C@@H]3CCCC[C@@H]3O)CC1)CCCO2
",2.14912,0.777645604129,4.47135405235501
"CCCN[C@H](c1cccc(F)c1)[C@](C)(CC)[NH+](C)C
",2.1796,0.7763673015000001,3.9833589161227834
"CC(C)[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1nc(C2CC2)no1
",2.7313,0.916774970995,4.123899971816444
"C[C@@H]1C[NH2+]CC[C@H]1N1C(=O)C[C@@](C)(c2ccccc2)C1=O
",0.675,0.827629044863,4.428116515856284
"CCO[C@H]1CCCN(C(=O)Nc2cc(OC)cc(OC)c2)C1
",2.7366,0.903738516982,2.53445074572398
"O=C(CNc1ccccc1C(=O)N1CCOCC1)NCc1cccs1
",1.9488,0.8317110101649999,2.0825663046697933
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1[C@@H]1CCOC2(CCCCC2)C1
",-0.0885,0.793121651039,5.796365188103987
"C[C@@H](NC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccncc1
",3.5629,0.8741920686069999,3.265315123237328
"O=[N+]([O-])c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1
",2.8756,0.6687326851259999,1.9740019021043975
"O=C(C[NH+]1CCc2sccc2C1)N[C@H]1CCCCNC1=O
",-0.526,0.7313541926680001,4.450504575895208
"O=C(NCC1(O)CCCCC1)c1cc(N2CCNC2=O)ccc1F
",1.7803,0.790066668679,2.493423075483232
"C[NH2+][C@H]1CCC[C@@H]1CCN1C(=O)CN(C)C1=O
",-0.3676,0.7067172036310001,4.386362132565326
"COc1ccc(CCNC(=O)[C@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)cc1
",2.2462,0.649325199171,2.7897085721890194
"O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccccc1Cl
",4.6487,0.5187912780699999,2.2888710163964223
"N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1
",4.03418,0.845401270565,3.1792824643769335
"O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
",3.7174,0.35603035737800004,2.8914331394497217
"CC[NH+]1CCN(C(=O)Cc2ccc(NC(=O)Cc3cccs3)cc2)CC1
",1.2188,0.810809591048,3.0946694894636604
"CC(C)(C)NC(=O)CSc1ncc(CO)n1Cc1ccccc1
",2.4305,0.79682700386,2.225445301819988
"O=C([O-])c1ccc(COc2cccc(Cl)c2Cl)o1
",2.5289,0.8646198534139999,2.5424954259919144
"Cc1csc(NC(=O)NC2CC[NH+](Cc3ccccc3)CC2)n1
",1.82052,0.8058305092899999,3.316024273547886
"O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1cc(F)ccc1F
",4.392,0.48202376079,2.0206266611387207
"CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
",3.3204,0.8188101455940001,2.242177996740022
"C[C@@H](CNC(=O)N(C)Cc1ccncc1)N1CCc2ccccc21
",2.6742,0.916070798387,2.758344570561551
"COc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
",1.6011,0.8578607215080001,1.8772376750717343
"O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C2CCCCC2)CC1
",1.0196,0.789253200846,3.2769223494388218
"C[NH+]1CCC(CCNC(=O)Nc2ccc(Cl)c(F)c2)CC1
",1.9154,0.785620621569,3.2799596569380363
"Cc1cscc1C(=O)NO
",1.17552,0.480589037357,2.8871719307780768
"CC(C)n1ncc2c(C(=O)N(C)C[C@H](O)C3CC3)cc(C3CC3)nc21
",2.7325,0.87167429487,3.2173343975937385
"COc1cccc(-c2cc(C3(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)no2)c1
",4.0767,0.846184800292,3.2793256550422374
"CC(C)[C@H](NC(=O)[C@H](C)NC(N)=O)c1ccc(C(C)(C)C)cc1
",2.8542,0.773699574833,2.844547664124136
"CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4ccccc4)CC3)n2n1
",4.008,0.593608275396,2.547410680346582
"C=CCOc1cccc(NC(=O)CNc2c(C)cccc2C)c1
",3.91884,0.736724427438,1.9909042700152533
"COc1cc(-c2ccc(NC(=O)CCC(=O)[O-])c(OC)c2)ccc1N
",1.4216,0.742683403516,2.360710767949218
"COc1cccc(C(=O)/C=C2\NCCc3cc(OC)c(OC)cc32)c1
",3.0819,0.661915406301,2.3253173250173798
"CCc1cc(N2CCC(O)(C(=O)[O-])CC2)nc(N2CCOCC2)n1
",-1.0432,0.782415972604,3.0217352926778007
"COc1ccccc1CNC[C@@H](O)c1ccc(F)cc1
",2.6575,0.848172163255,2.1753921456630234
"CCN(Cc1ccc(Cl)s1)C(=O)Cc1ccccc1C
",4.30112,0.7729201634880001,2.068878982204625
"Cc1cc(NC(=O)C(=O)N[C@@H](c2ccccc2C)C2CC2)n(C)n1
",2.24294,0.8481838212970001,2.8865463644198663
"O=C(COC(=O)c1ccccc1Br)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",3.4192,0.625801476245,1.996031713266067
"Nc1nc(N2CCCCC2)nc2c1[C@H](C(=O)[O-])CC(=O)N2
",-0.7752,0.7654042492569999,3.4978856744023763
"Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sccc2c1=O
",3.927880000000001,0.371997584816,2.5995163908165093
"Cc1ccc([C@H](C)NC(=O)Cc2cccc(C(F)(F)F)c2)o1
",4.02672,0.892898035071,2.531536428106117
"CC(C)CC(=O)C(=O)N[C@@H]1CC(=O)N(CC2CCCCC2)C1
",1.899,0.766813158604,2.9927336160001894
"Cc1ccc(C)c(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)c1
",4.57624,0.565923482913,2.8092785292729427
"Cc1cc(C)n(C[C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)n1
",3.0865400000000003,0.902698269227,3.327483001772792
"CCC1(CC)[C@@H](OC)C[C@H]1N(C)c1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",2.1947,0.7194869515539999,4.5454547257537925
"CC(C)CC(=O)N1CCCC[C@@H]1[C@H]1CCCCC1=O
",3.1729,0.7744750017990001,2.9967701002771414
"O=C1C[C@@H](C(=O)N2CCCc3ncccc32)CN1c1ccccc1
",2.4139,0.853490100283,2.678514556228057
"CC(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)cc1
",4.12432,0.394066691688,2.1723486985088165
"COc1ccc(Cl)c2c1N(S(=O)(=O)c1cccnc1)CCC2
",2.8851,0.8561787469490001,2.3894690147549937
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)c1cc(-c2csc(C)n2)c[nH]1
",2.90822,0.8260528269030001,3.2727527313394145
"CCCCNc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
",3.1595,0.491308022435,2.3479853123512218
"Cc1ccc(OCCCSC(C)C)cc1
",3.90552,0.655234549575,1.878100151770948
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@@H](C)c1ccc(F)cc1Cl
",3.5283,0.849958768471,3.3818129734807902
"CCn1nc(C)c(C[NH2+]Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)c1C
",4.22276,0.452768539263,3.1683802039343987
"O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCc2cc(F)ccc2C1
",4.2157,0.664231955769,2.2339224125405828
"Cc1cc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)CCO4)CC2)no1
",1.20082,0.827181153581,2.4087632399445305
"Cc1ccc(-c2nsc(NC(=O)[C@H]3CCO[C@@H]3C)n2)s1
",2.93852,0.93796776111,3.634116075205706
"COc1ccc(CN(C(=O)Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1OC
",3.6154,0.5324968534350001,2.6961403838985594
"Cc1ccccc1[C@@H]1CCC[NH+]1CC(=O)NCc1ccccc1[N+](=O)[O-]
",1.93942,0.618293430462,3.9047040334206153
"Cc1cccc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)c1C
",3.66484,0.8221815734710001,2.2166787165814608
"CCOc1cc2c(cc1/C=C\C([O-])=N\S(C)(=O)=O)O[C@@H](C)C2
",1.1403,0.606132075242,3.609579505029192
"COC[C@@H](NC(=O)C(=O)Nc1ccsc1)c1ccc(F)c(F)c1
",2.4687,0.821342776873,2.8915647188931928
"C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O
",1.2712,0.643423357235,2.7545531826016845
"Cc1noc(C)c1COc1ccc(CC(=O)NCc2cccnc2)cc1
",3.12434,0.698258378793,2.06270825869443
"C[C@H](CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[NH+]1CCc2ccccc2C1
",0.9736,0.661028318447,4.359644784409788
"CC(=O)Nc1cccc(OCC#CCNC(=O)c2c(F)cccc2F)c1
",2.7354,0.803837557841,2.3269978772402684
"O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1C[C@H]2CC[C@@H]1C2
",4.8536,0.838078257608,3.4442515887682834
"CN(Cc1ncnn1C)C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",0.1843,0.813958898223,3.2238418127215014
"Cc1cccn2c(=O)c(C(=O)N3CCC[C@H]4CCC[C@@H]43)cnc12
",2.40762,0.8126183039020001,3.084517454333927
"C[C@@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1nnc(-c2ccccc2)o1
",4.0072,0.406268672536,2.8438362059598834
"CCCCO[C@H](C)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",2.6712,0.784651243583,2.4777218648727377
"Cc1cnc(C(=O)N(C)CC2CCCCC2)cn1
",2.43732,0.82361970301,2.229350267620875
"C[C@@H]1CCC[NH+](CC(=O)Nc2ccc3c(c2)CCC3)C1
",1.4286,0.866847513175,4.081436471687628
"CCOC(=O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
",3.7071,0.70762982509,2.2262512361766422
"O=C(N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1cncc(F)c1
",4.1206,0.8199335488089999,2.7378009098744123
"Cc1ccc(NC2=C(C#N)C(=O)CC(C)(C)C2)cc1Cl
",4.2271,0.850480700096,2.6389542569299
"CC(C)(C)c1ccc(NC(=O)C(=O)NCc2nnc3n2CCC3)cc1
",1.7767,0.8390282311,2.2924650823304877
"N#Cc1ccc(OC2CCC(NC(=O)N3CC[C@H]4CCCC[C@H]43)CC2)nc1
",3.61738,0.8611659108480001,3.310675157759503
"Cc1nnc(CO/N=C(/N)Cc2ccc(F)cc2)n1C1CC1
",2.09202,0.505426187702,2.5819528857227367
"Cc1cccc(N2CCN([C@@H](c3ccccc3)c3nnnn3C(C)(C)C)CC2)c1C
",3.95654,0.63626431501,2.7859834384991764
"CCC(=O)N1CCc2cc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)OC)ccc21
",2.4473,0.838760916152,3.0028258316150165
"CCCC1=NN[C@@H]([C@@H]2C=c3ccccc3=[NH+]2)O1
",-1.391,0.710091993161,5.055026780683166
"O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCN(c2nccs2)CC1
",3.0581,0.652244278851,2.5333418445981497
"CCc1cccc(N2C[C@@H](C(=O)NNC(=O)c3ccccn3)CC2=O)c1
",1.4581,0.823310376867,2.6109277786782368
"Cc1ccccc1[C@]1(CC(=O)N2CCCC[C@H]2C)CC(=O)N(Cc2cccnc2)C1=O
",3.37802,0.683439969253,3.233248343004448
"C[C@H](NC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)c1cc2ccccc2o1
",3.5378,0.87877349329,2.9655855689646535
"Cc1noc(COC(=O)c2ccc(-n3cncn3)cc2C)n1
",1.62414,0.6810599303239999,2.421105774769174
"CC[C@H](NC(=O)NC[C@H]1CSCCS1)c1cccc([N+](=O)[O-])c1
",3.1937,0.595674486739,3.4970139363134853
"CCCN[C@]1(C#N)CC[C@@H](OC(C)(C)CC)C1
",3.00608,0.7652660257289999,3.9777839713186167
"Cc1ccc(S(=O)(=O)Nc2ccc(C)c(-n3cnnn3)c2)cc1
",2.07994,0.7946644924840001,2.0920919623229466
"Fc1cccc(F)c1C(F)(F)F
",2.9836,0.53537561444,2.0599475167428256
"COC(=O)N1CCC[C@@H]([NH2+][C@H](C)c2cnc(C)s2)C1
",1.30672,0.920391283258,4.342219156880914
"CCc1c(C)sc2nc(C(C)C)nc(SCC(=O)NCc3ccc4c(c3)OCO4)c12
",4.82272,0.398516733101,2.6488047114712217
"CCOC(=O)N1CCN(C(C)=C2C(=O)c3ccccc3C2=O)CC1
",2.1137,0.616753753752,2.3223062827500645
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccc(C)s3)C2)c1
",3.39692,0.7232373140009999,3.6420727630173992
"Brc1ccc2nc(NCC[NH+]3CCCC3)sc2c1
",2.1494,0.904252825533,3.7864772547292147
"CCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2oc1=O
",4.4683,0.26635641755,2.3977914172477206
"CC(C)c1ocnc1CSc1nnc(C2CC2)n1C1CC1
",3.8941,0.73285025332,2.967376866846772
"O=C([C@@H]1CCCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCCC1
",3.5244,0.728286849634,2.698974770803119
"Cc1cc(C)n(C[C@H](C)C[NH2+]Cc2ccccc2Br)n1
",2.66214,0.860796230337,3.684460075102004
"COc1ccc(C(=O)N2C[C@H]3CCC[NH+](Cc4ccc(C)o4)[C@H]3C2)cc1
",1.91612,0.916922770304,4.161454708225455
"C[C@@H]1CCC[NH+](CCNC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1
",0.7412,0.596543563,3.9715683784628486
"C[C@H](c1ccccn1)N(C(=O)c1ccc(-c2ccco2)[nH]c1=O)C1CC1
",3.3957,0.750417991585,3.0464454501959093
"N#CCc1n[nH]c(=O)c2ccccc12
",0.98918,0.729968984941,2.3507517395382913
"CN(c1ccsc1C(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
",2.2886,0.711118728073,2.3837769701738605
"CCO[C@@H]1C[C@H](NC(=O)NCCC(=O)N2CCCC2)C12CCC2
",1.6458,0.787169660184,3.7303589007239655
"COc1ccc(C(=O)N/N=C(/C)CC(C)(C)c2ccccc2)cc1OC
",4.1774,0.575916730864,2.163427566386739
"COC(=O)c1cc2ccccc2cc1OCC(=O)N[C@H](C)C1CC1
",2.9199,0.821490871143,2.489508090753235
"CC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(F)cc2F)CC(=O)N1
",3.9658,0.7955044891259999,2.876359957643293
"CC[NH+](CC)CC(=O)NC[C@H](C)[NH+]1CCC[C@H](C)C1
",-1.2694,0.560298382843,5.84947697885436
"O=C([O-])CC[C@@H]1CN(c2cc[nH+]cc2)CC[C@@H]1N1CCOCC1
",-0.4421,0.763765078441,4.5297910165925614
"O=C([O-])c1nn(-c2ccc([N+](=O)[O-])cc2)cc1CCO
",-0.3212,0.610499234567,2.744367823363465
"CNc1nnc(C2=NO[C@H](CNc3[nH+]cc(C(F)(F)F)cc3Cl)C2)s1
",2.6712,0.812117594848,4.363665735667429
"CC(=O)N1CCc2cc(C(=O)N[C@H](COc3ccccc3F)c3ccccc3)ccc21
",4.2848,0.623312811788,2.6055972671751704
"Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(c4cccc[nH+]4)CC3)c2C)cc1
",3.03276,0.594345069936,3.1147970484597867
"COc1cc(OC)c(C(=O)N=[N+]=[N-])cc1OC
",2.1629,0.456719450576,2.37744317046932
"COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
",4.1935,0.332975061857,2.584541778843276
"Cc1ccccc1-c1noc(=O)n1CCn1cc([N+](=O)[O-])ccc1=O
",1.58182,0.518281944213,2.5440496977151046
"Cc1cccc(CSCC(=O)Nc2cc(C#N)ccc2OC(F)F)c1
",4.34,0.762540388541,2.2188233240887314
"FC(F)(F)c1cc(Cl)c(Br)c(Cl)c1
",4.7747,0.5776261427530001,2.3040551346242104
"C[C@@H](Nc1ccc2c(c1)oc(=O)n2C)C(=O)NCc1ccccc1F
",2.3874,0.7461128161310001,2.669919142260836
"COc1cc(C[NH+](CCO)Cc2cccnc2)c(Br)cc1O
",1.1357,0.6946165821170001,3.9264693561458186
"Cc1cc([C@@H](C)NC(=O)CCCCO)c(C)s1
",2.70474,0.764371095675,2.6197893852013863
"Cc1cc(C)c(C#N)c(N[C@H]2CCCC2(C)C)n1
",3.56072,0.842794622499,3.2258016994230485
"Cc1noc(C)c1S(=O)(=O)Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F
",3.35534,0.677369471465,2.706331588187892
"COCCn1ccc(NCc2sccc2C)n1
",2.51152,0.855969943609,2.477087931919049
"O=C(c1ccccc1F)N1CC[NH+](C2CCN(Cc3ccccc3)CC2)CC1
",1.831,0.8798627098799999,3.031747131904689
"CCO/C=C(/C#N)C(=O)N1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",2.78368,0.5095525403010001,3.6084252359242304
"O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccccc1
",3.4684,0.673864969562,1.8893374591925785
"C[C@H]1CCC[C@@H](NC(=O)CSCC(N)=O)[C@@H]1C
",1.1458,0.7865163890970001,3.21779513170603
"COC(=O)c1cc(NCc2c[nH]nc2C)cc(C)c1N
",2.0074400000000003,0.5884548286519999,2.8245546765103193
"O=S(=O)(CCC1CC1)NC[C@@H]1CCCN(c2ncccn2)C1
",1.4125,0.829186195691,2.917211043490732
"Cc1nc2cc(F)ccc2cc1C(=O)Nc1nc2ccc(F)cc2s1
",4.68342,0.542620911345,2.1464211170000453
"O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(SCC(=O)c2ccccc2)s1
",2.1933,0.407813688754,2.862794930445391
"CCCc1cc(C(=O)N(C)[C@H](C)c2cc(-c3ccccc3)[nH]n2)n(C)n1
",3.5959,0.719321040376,3.139668282195453
"CCOC1CC[NH+](CC[C@H]2CCC[C@@H]2[NH2+]C)CC1
",-0.1778,0.7005850315719999,5.628908169213222
"CS(=O)(=O)CCC(=O)NCCC[NH+]1CCc2ccccc2C1
",-0.4314,0.693971618873,3.862185237039117
"C[C@H](C(=O)Nc1ccc(N)cc1)[NH+](C)C1CCCC1
",1.0531,0.720135270434,3.8844600857633536
"CCC[C@H]1CN(C(=O)[C@H]2CCCN(C(=O)[C@@H](C)CC)C2)CCO1
",2.2986,0.780840536485,3.309418270581782
"COc1cc(CO/N=C(/N)Cc2ccccc2)ccc1SC
",3.4486,0.360010326992,2.2679365439999444
"O=C([C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC2(CCc3ccccc3O2)CC1
",4.0793,0.702414468447,3.3150886626405702
"COC(=O)[C@@H]1CCC[NH+]1CCCc1nc2ccccc2o1
",0.9807,0.845720039349,4.27949776631135
"O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
",2.7774,0.777772786925,2.664655994534113
"NC(=O)c1ccc(C(=O)N(Cc2cccs2)Cc2cccs2)cc1
",3.7511,0.709670863263,2.0894455130201184
"Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC[C@H]3CCCO3)o2)cc1C
",3.12924,0.78615806272,3.0132100265685478
"CCN(C(=O)C(C)(C)S(C)(=O)=O)C1CCC([NH3+])CC1
",0.2112,0.8236028144740001,3.517039838343984
"CSc1cccc(N2C[C@H](C(=O)N(C)c3nc4ccccc4s3)CC2=O)c1
",4.0341,0.601329139443,2.8593225392508863
"COCCN(CC(C)C)C(=O)NCc1cnn(C)c1
",1.2341,0.8186317869069999,2.36840160624641
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccc(F)c(F)c1)NCCc1ccccc1F
",0.7362,0.6460774662650001,3.9713652704576425
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCCCC(C)C
",3.8931,0.74670020214,2.8488467819128225
"COc1cccc(CNC(=O)NCC2(c3ccccc3)CCC2)c1
",3.6163,0.8307552071780001,1.9938107304114217
"CCc1nn(C)cc1C(=O)N[C@@H](C)C[C@H](O)c1ccco1
",1.8175,0.8562744672020001,3.460072519540032
"CC[NH2+][C@H](C)CC(=O)OCC
",-0.0886,0.588623205585,4.114538420479188
"Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)c1
",3.44774,0.889101195291,1.8901093076826
"Cc1ccc2nc(CC3(CC(=O)[O-])CCCCC3)sc2c1
",3.23772,0.857151453538,2.8846797742783234
"O=C1N[C@](Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1
",3.8513,0.746131737901,3.204934700773576
"C[C@H]1CC(C(=O)NCCc2n[nH]c(=S)n2C2CC2)C[C@@H](C)O1
",2.13789,0.817057036062,3.6740376957467857
"Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)Nc4nc5c(s4)CN(C)CC5)CC3)cccc2c1
",3.0270200000000003,0.6037237733699999,2.644331552763095
"CC(=O)Nc1cc(C(=O)Nc2cnn(CC(C)C)c2)ccc1C
",3.05822,0.879903144795,2.060700212534273
"CC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2c2cccc(F)c2)cc1
",3.6903,0.897315134348,2.3639681749183183
"Cc1cccc(C(C)C)c1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
",3.85632,0.411627094979,2.229159049298506
"CCC(=O)N1CCC[C@@H](C(=O)NC(C)(C)c2ncc(C)s2)C1
",2.45142,0.92518355392,3.1699271973368837
"Cc1nncn1-c1cccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c1
",3.49992,0.741850012416,2.2657083790337857
"c1cc(N2CCCCC2)ccc1CCNc1cncc2nnnn12
",2.1642,0.778291682683,2.4777193424515573
"COc1csc(C(=O)N[C@@H]2CCC[C@@H]2C(N)=O)c1
",1.1405,0.8698048066159999,3.2092531632960624
"COc1ccc(CN(C)C(=O)COc2cccc(Cl)c2)cc1
",3.386,0.802974361021,1.7156213720750948
"Cc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1ccc(OC(F)F)cc1
",4.422619999999998,0.418399503041,2.603770596688761
"Cc1cc(C)c(C[NH+]2CCCN(C(=O)C3CCC3)CC2)cc1C
",2.02916,0.911246722134,3.8148716900470383
"Cc1c(Cl)cccc1NC(=O)N[C@H](CO)Cc1ccccc1
",3.37352,0.775996026403,2.2918705968406066
"CCC[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)OC
",3.3683,0.666287314249,2.523303358431706
"O=C1OC(c2cccc(I)c2)=N/C1=C\c1ccc([N+](=O)[O-])cc1
",3.5439,0.244270292428,2.3785369327371484
"C[NH2+][C@H]1COC[C@H]1C(=O)NCC1CCC(C(=O)[O-])CC1
",-2.1329,0.6396682982199999,4.478294950278002
"Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)n2cccn2)cc1C(N)=O
",0.94852,0.8251434969949999,2.7784418636570862
"Cc1cccc(CS(N)(=O)=O)n1
",0.17852,0.733736237113,2.274183388330915
"COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1C
",3.03956,0.500536243528,2.2866470570812503
"CCCNC(=O)[C@@H](C[NH3+])Cc1cc(C)nc2ccccc12
",1.47002,0.852367742068,3.1250017109082417
"CC/[NH+]=C(/NCc1ccc(C)c(F)c1)N1CCC(OCC)CC1
",1.1811200000000002,0.639390650867,3.082733145754899
"C[C@H](NC(=O)C(=O)Nc1ccc(N(C)C)cc1)c1ccccc1Cl
",3.2219,0.823363842486,2.3693044063779087
"[O-]C1=NC(=S)N=C1c1c([O-])[nH]c2ccc(I)cc12
",0.6925,0.603419259609,4.045556349068837
"CCc1[nH]c(CN(C)Cc2ccc3nsnc3c2)c(C)[nH+]1
",2.33632,0.787661504865,3.674459774278323
"O=C(NCc1ccccc1C(F)(F)F)c1c(-c2ccccc2)nc2sccn2c1=O
",4.3718,0.501888482737,2.443700820068507
"COC(C)(C)C[C@@H](C)[NH2+][C@H]1CCc2[nH]c3ccccc3c2C1
",2.7922,0.870503070966,4.1550527867985965
"CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C(C)C)c1C
",5.49244,0.528996360849,2.457698353829592
"COc1ccc2cc(C)c3nn(CC(=O)NCC4CC4)c(=O)n3c2c1
",1.49242,0.7707438628859999,2.4370485988140054
"COc1ccccc1CNC(=O)Nc1cccc(OCc2cccnc2)c1
",3.9909,0.6423257988000001,1.8770272276608055
"COc1ccc2c(c1OC)C(=O)N(c1nc(-c3ccc(Cl)cc3)cs1)C2=O
",4.2813,0.586163903728,2.3165476217570506
"O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccco1
",3.4301,0.786258322943,1.957579559902536
"Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cc1
",4.4359199999999985,0.5149474828930001,2.0538906731896827
"C[C@@H]1C[C@@H](NCCOc2ccccc2Cl)C[NH+]1C
",0.9839,0.79093440989,4.162255956970904
"COc1cccc(CNc2ncnc3sc(-c4ccccc4)cc23)c1OC
",4.9876,0.49156570388,2.2103427096471755
"Cc1ccc(OC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1
",3.06022,0.61991735337,2.069940246346615
"CC[C@H](Oc1cccc(C)c1)C(=O)N1CC[C@H](C)[C@H](O)C1
",2.38172,0.92688143562,3.19076594264224
"CC(=O)c1cnc2nc(-c3ccncc3)nn2c1/C=C/N(C)C
",1.9212,0.689451370246,2.8867972877667345
"CC[NH+]1CCC[C@@H]1CN(C)c1ccc(F)cc1C#N
",1.20078,0.8947008448360001,4.556939040770611
"Cc1ccc(N2C(N)=[NH+]C[C@H]2[C@@H]2CC=CCC2)cc1
",0.93522,0.784779855018,4.129937953555938
"COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O
",4.8997,0.471511363911,2.3426786609258063
"COC(=O)NCCC(=O)Nc1sc2c(c1C)CCCC2
",2.61992,0.894455818561,2.411467443743085
"C[C@H]1CCCC[C@]1(NC(=O)N1CCC[C@@H](C)C1)C(=O)[O-]
",1.1267,0.83492241951,3.8287104686986857
"Cc1cc(C)n(-c2cccc(NC(=O)NCc3cccnc3)c2)n1
",3.20584,0.7632035819930001,2.028994008003396
"O=C(NCc1n[nH]c(=O)c2ccccc12)[C@@H]1CCC[NH+](Cc2ccco2)C1
",0.6274,0.628024474986,4.080074378791633
"O=C(Nc1nccs1)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCC2
",4.5766,0.791082345495,3.6020604031993173
"O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1)c1cc(F)ccc1F
",2.0959,0.71694616669,3.4556916636229333
"CCn1c(SCC(=O)NCc2ncn(C)n2)nc2ccccc21
",1.5932,0.700791526531,2.4676145981486592
"Cc1noc(C)c1CC(=O)NC[C@@H](C)Oc1ccc(Cl)cc1
",3.07104,0.8767786691680001,2.581775230123771
"C[NH2+][C@H](CN1CCOCC1=O)c1ccc(C)c(C)c1
",0.39654,0.87290437794,3.685116310525154
"C[NH2+][C@@H](Cc1cc(Cl)ccc1Cl)C(C)(C)OC
",2.5227,0.8776194684790001,3.787997345067607
"CN(C(=O)c1ccc([N-]S(=O)(=O)CCC2CC2)cc1)C1CCOCC1
",3.0727,0.734931329147,3.315850137275544
"COC(=O)c1sc(NC(=O)c2ccccc2S(C)(=O)=O)nc1C
",1.89392,0.846537523231,2.0949876637926934
"CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1CC1CCC1
",1.3983,0.767354795653,3.2314983940652926
"CNC(=O)/C(C#N)=C/c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O
",0.04918,0.584372846064,2.699448964781008
"Cc1nc(-c2nc[nH]n2)sc1C(=O)OCCc1c(C)n[nH]c1C
",1.97606,0.6950983958560001,3.2005213114353723
"Cc1ccc(S(=O)(=O)N2CC=CC2)cc1
",1.55552,0.719959795406,2.2259221297929295
"COc1cc(CNC(=O)c2cn[nH]c2C)ccc1OCc1ccccc1
",3.23572,0.674286866636,1.9577525663867357
"CC[C@](C)([NH3+])C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)[O-]
",0.418,0.861252544174,3.759685152889989
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)N[C@@H]3CC=CCC3)C2)nc1
",2.85882,0.8234647971250001,3.172326819634637
"CSc1cccc(N2C[C@H](C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)CC2=O)c1
",1.5636,0.5450033418399999,3.6479109179369122
"CCCn1ncc(CN2CCN(c3ncccc3C#N)CC2)c1C
",2.1904,0.846095314448,2.4062916668662737
"Cc1noc(Cl)c1CC(=O)N[C@H](C)Cc1c(Cl)cccc1Cl
",4.23312,0.831857479282,2.8825456588753458
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C[C@]1(C)CCC[NH2+]1
",-1.1463,0.6584453777929999,6.5600708892571475
"O=C([O-])c1ccc(Cn2ccc3ccc(Br)cc32)nc1
",2.2106,0.741857383451,2.6826906941768627
"COc1cccc(CCNC(=O)Cc2c(C)noc2C)c1
",2.2014400000000003,0.887312420908,1.9588324079158728
"COc1ccc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1
",4.5955,0.35147390766000003,3.04190304819446
"CC(C)[C@@H](NC(=O)Nc1ccc(OC(F)F)cc1)c1nc(C2CC2)no1
",4.0672,0.742668498668,2.8882537142291738
"CNC(=O)c1cccc(CCNC(=O)N2CCC[C@H]2c2cccc(F)c2)c1
",3.2745,0.835490112367,2.530372089700439
"O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2
",2.7541,0.594020241178,3.168666454975656
"C[C@@H](Cc1ccsc1)N(C)C(=O)NCc1ccc(Br)cc1
",4.2832,0.8060899893729999,2.699830915601856
"CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2cccc(F)c2)CC1
",2.66982,0.683157514517,3.715853281620261
"CCNC(=O)NC1(C(=O)N(CC)Cc2cccs2)CCCC1
",2.7285,0.8412054056530001,2.5783729849783192
"CC[NH2+][C@H]1c2ccccc2OC[C@H]1SC[C@@H](C)CO
",1.4336,0.8381213116680001,4.497739700747849
"CCc1cccc(CC)c1NC(=O)c1n[nH]c(C(C)C)n1
",3.3052,0.870030267834,2.526485264994504
"C[C@@H]([C@@H](C)O)S(=O)(=O)Cc1cccc(OC(F)F)c1
",1.9721,0.8757193530799999,3.25529529621328
"CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(Cl)cc1Cl
",4.7071,0.510745981147,2.4581680498322083
"[NH3+]C1(CC(=O)Nc2cc(Cl)cc3cccnc23)CCC1
",2.3814,0.911541030194,2.9070608503364923
"C[C@@H]1CCc2c(sc3c2C(=O)N[S@@](=O)N3)C1
",1.6069,0.747079953433,4.154384058806326
"COc1ccc(OC)c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)c1
",4.99302,0.438612237458,2.327781513625544
"COC(=O)c1cc(C(C)C)c[nH]1
",1.9247,0.6876261028370001,2.5285978114078382
"O=C(NCCOc1ccccc1F)C(=O)N1CCCC1
",0.9431,0.669186171405,1.9541425160392103
"C[C@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)NC1[NH+]=c2ccccc2=[NH+]1)OC(C)(C)CC3
",-1.6669999999999998,0.433296858917,4.867437503843608
"Cc1nc(-c2cccc(NC(=O)C[n+]3ccccc3C)c2)cs1
",3.35314,0.7341459300040001,2.3996257869598465
"[NH3+][C@H]1CCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1
",3.045,0.7427488514689999,3.2663644617358685
"CCC[C@@H](C#N)N1CCN(C(=O)NC2CCCC2)CC1
",1.94848,0.8595915332240001,2.8377799999140354
"C[C@@H]1[C@H](NC(=O)CC2=c3ccccc3=[NH+]C2)C(=O)N(c2ccccc2)N1C
",-1.2919,0.750175301483,4.257939207633679
"C[C@@H]1NC(C(=O)NC[C@@H](C2CC2)[NH+](C)C)=NN(c2ccccc2)C1=O
",-0.6359,0.669993912706,4.241832505253365
"CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)Nc1ccccc1
",3.4632,0.231620591424,2.48866025869443
"CC1(C)NC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O
",2.8238,0.8444983984800001,2.1310933106073002
"C[C@H](O)c1cccc(OCc2ccc(Cl)s2)c1
",4.0338,0.874320444375,2.478800421990684
"C[C@H]([NH2+][C@@H]1CCC[C@@H]1CO)c1ccc(S(N)(=O)=O)cc1
",0.1194,0.739186420221,4.139539000167218
"CCCN[C@]1(C#N)CC[C@@H](Sc2ccc(Cl)cn2)C1
",3.64158,0.877146620334,3.779873244931229
"COc1ccc(OC)c(NC(=O)CSc2ncn(-c3ccccc3)n2)c1
",3.0153,0.6374335179999999,2.088443643309814
"CCC[NH2+][C@@H](Cc1ccncc1)[C@H]1C[NH+]2CCN1CC2
",-1.4512,0.705957313767,6.070615854093607
"C[C@@]1(C[NH2+][C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CCCO1
",2.4778,0.819551383917,4.759849074956447
"CCNC(=O)c1ccc(CNc2ncc(C(F)(F)F)cc2Cl)cc1
",4.1156,0.81410661341,2.076129307486521
"Cc1ccc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@@H]32)o1
",4.83262,0.781905593802,3.5926823693484646
"CC[C@@H](N[C@H](C(=O)N(C)C)c1ccccc1)c1ccc(C)c(F)c1
",4.00432,0.838217054028,2.872344051783678
"O=C(C1CCC1)N1CCN(c2ccc(F)cc2)CC1
",2.2744,0.817663695476,1.7035771486527231
"COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[C@H]([N+]2=CCCC2)C1
",1.8372,0.368799241303,3.634249944484909
"CCc1ccc(O[C@H](C)C(=O)Oc2cccc(C(=O)[O-])c2)cc1
",1.9854,0.605118549283,2.7408363535085787
"CCc1cc(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)on1
",1.3113,0.909594864222,5.203537064497997
"CCc1nc(C)c([C@H](C)[NH2+]Cc2cccc3c2OCCCO3)s1
",2.99982,0.905423188117,3.8532785082288563
"CCCOc1ccccc1[C@H](N)C(=O)OCC
",2.0383,0.772615111911,2.433550994822108
"CC1(C)C[NH+](CCn2cc([N+](=O)[O-])ccc2=O)CCS1
",0.1668,0.651479087672,4.487703062114992
"COc1ccccc1CNC(=O)CSc1nc2ccccc2c2nc(=O)c(C)nn12
",2.36322,0.290102234512,2.3150811883732523
"O=C(Cc1cccc2ccccc12)NCC(=O)N1CCC(CC(=O)N2CCCC2)CC1
",2.7496,0.775641015232,2.1924575497562437
"Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc3ccccc23)c(C)c1
",4.01014,0.714668381745,2.0020419236048617
"COc1cccc(CNC(=O)Cc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)c1
",4.18906,0.493510992543,2.2395166406653337
"C[C@H]1C[NH2+]C[C@H](C)N1CCC(C)(C)O
",-0.1966,0.685697815423,4.940950763744727
"Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2ccc3nsnc3c2)CC1
",3.26022,0.430080661974,3.495860596733088
"O=C(COC(=O)Cc1ccccc1)Nc1ccc(F)cc1
",2.5501,0.8581483975030001,1.5163059281244775
"C[C@H](Nc1cc(N)nc(N2CCCC2)n1)c1cn2ccsc2n1
",2.5413,0.7636791387190001,3.344066035626833
"CCC(=O)N1CCN(Cc2ccc(OC(F)F)c(F)c2)CC1
",2.4813,0.83580830796,2.071514277741612
"CC[NH2+][C@H]1[C@@H]([S@@](=O)CC2CCCC2)CCC1(C)C
",2.0658,0.8201324572490001,4.961750798599863
"CCCn1ncnc1C[C@@H]([NH2+]CC)c1c(F)cccc1F
",1.8334,0.852670669843,3.785852819122063
"CC[C@@H](CS)COc1cccc(C(=O)OC)c1
",2.8080000000000003,0.62204904623,2.603346084838474
"C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccc(Cl)cc1
",2.6175,0.8792999058959999,2.31813539972446
"[NH3+][C@@H](c1ccc(Cl)cc1F)c1cscc1Br
",3.6344,0.8517837660100002,3.8114921057082496
"N#C/C(=C/c1ccc(F)cc1F)C(=O)c1cccc(C#N)c1
",3.62636,0.48031828735,2.3446489561779313
"CC(=O)[C@H](C)n1c(CCCNC(=O)[C@@H]2CCCO2)nc2ccccc21
",2.4141,0.783806933231,3.0982702649217444
"C[C@@H](OC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc(Cl)s1
",2.6709,0.479250924997,3.8711770715053593
"C=CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1C(C)(C)C
",4.7573,0.427191216502,2.592375537935736
"Cc1cc(NC(=O)COc2cccc([C@H](C)O)c2)no1
",2.05382,0.8766951584799999,2.478682602574532
"CC[C@@](C)(O)c1cccc(OC(C)C)c1
",3.0913,0.813335162171,2.5861700358771227
"Cc1cc(NC(=O)CCc2nc(-c3nc[nH]n3)no2)c2ncccc2c1
",2.28262,0.5674773968419999,2.873971392297669
"C[C@@H]1CCC[C@@H](CSCC(=O)NCC(F)(F)F)C1
",3.2244,0.826054596722,3.233534965493865
"C[C@]1(NS(=O)(=O)c2ccc(Cl)nc2)CCS(=O)(=O)C1
",0.5905,0.836867283141,3.186834367385053
"CCN(c1ccccc1S(=O)(=O)NC)C1CCC([NH3+])CC1
",0.9741,0.8627042097799998,3.0961231960289863
"O=C(C[C@H]1CCS(=O)(=O)C1)NCc1cccc(Cn2cncn2)c1
",0.7674,0.845826523032,2.8346549384545265
"O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1cccc(N2CCCC2=O)c1
",3.9173,0.253807834003,2.3981819791729797
"COc1cc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)ccc1OCc1ccccc1F
",3.27912,0.663286340756,3.0169372846530247
"CC(C)C(=O)Nc1ccc(O[C@@H](C)c2nc(Cc3ccccc3)no2)cc1
",4.3949,0.642997769899,2.5675337280620742
"COC(=O)CN(C)Cc1ccnc2ccccc12
",1.8396,0.77475308388,1.9718715345892
"COc1ccc2[nH]cc(CCNS(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2c1
",1.6626,0.820103566209,3.1596909954588126
"CC(C)N1CC[C@@H]([NH2+][C@@H](C)[C@@H](C)c2nc3ccccc3s2)C1=O
",2.361,0.914444002584,4.27898870327409
"CCOc1ccccc1/C=C/C(=O)Nc1nc(C)cs1
",3.50212,0.83733419462,2.0561206536910337
"Fc1cccc(CC2CCN(c3nc(C4CC4)no3)CC2)c1
",3.5452,0.8453985324109999,2.416355328340604
"COC(=O)C(C)(C)CNc1ccccc1SC(F)F
",3.6124,0.6247721505039999,2.534435368863884
"COc1ccc([C@H](NC(=O)NCc2ccc(C)cc2OC)C2CCOCC2)cc1
",3.97932,0.714495652101,2.675947047120843
"C[C@@H](c1ccccc1)S(=O)(=O)CC(=O)Nc1ccc(C(C)(C)C)cc1
",4.0986,0.841310547264,2.577523990353919
"C[C@H](c1ccncc1)N(C)C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.7876,0.8146002442829999,4.347396952446017
"O=C1N[C@]2(CCc3ccccc32)C(=O)N1Cc1nc(-c2ccccc2)no1
",2.6301,0.723222035967,3.179398900171384
"Cn1c([O-])c(C2=[NH+]c3ccccc3S[C@@H](c3ccc4c(c3)OCO4)[CH-]2)c([O-])nc1=[SH+]
",0.35988000000000003,0.274664577973,5.122337032101199
"COc1c(Cl)cccc1NC(=O)c1occc1COc1ccccc1
",4.7729,0.659312401087,2.0930550823304888
"O=C(NCc1cccnc1)C1CCN(c2nnc3ccccn23)CC1
",1.6571,0.7906025176260001,2.2910909451163524
"Cc1ccc2[nH+]c(N3CCC[C@@H](C(=O)NCc4cccnc4)C3)[nH]c2c1
",2.21822,0.7595500726279999,3.5564843822453667
"CN(Cc1ccc2c(c1)OCCO2)CN1C(=O)[C@H]2CCC[C@H]21
",1.858,0.8014480039990001,3.246665046413981
"Cc1ccc2c(c1)[C@@H]([NH2+]C1CCC(OC(C)C)CC1)CC2
",3.2819199999999995,0.888440521098,3.9503213067361447
"Fc1cc([S-])c(Br)cc1Br
",3.2565,0.5120733800199999,3.671201911054212
"COCCn1nc(C)c(NS(=O)(=O)/C=C/c2ccc(C)cc2)c1C
",2.86736,0.8277268564839999,2.4471453914026053
"CC[C@@H](O)[C@@H]1CCCC[NH+]1CC(=O)N1C[C@@H](C)C[C@@H](C)C1
",0.6992,0.816233513132,4.950167898151697
"CN(Cc1cnc(Cl)s1)[C@H]1CCN(c2ccccc2F)C1=O
",3.1729,0.845857878352,3.1018817630937097
"Cc1noc(C)c1S(=O)(=O)NC1C2CC3CC(C2)CC1C3
",2.3944400000000003,0.93055849635,3.7936972639847784
"OC1CCC(N[C@H](Cc2ccccc2)C(F)(F)F)CC1
",3.0531,0.8815357416580001,2.7828207893877206
"C/C(C(=O)c1ccc(Cl)cc1)=C1\Nc2ccc(Cl)cc2NC1=O
",4.5143,0.593439205065,2.5815813595122954
"CCOc1cccc2cc([C@@H](C)NC(=O)[C@H]3CCO[C@@H]3C)oc12
",3.4337,0.898455384459,3.4921894651084084
"O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc2nsnc12
",2.9878,0.487892673733,3.1979488127723688
"CC(=O)N[C@H](CC(=O)N1CCCC[C@@H]1CC(N)=O)c1c(F)cccc1F
",1.7886,0.8085538273180001,3.20778091257496
"COc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
",2.3864,0.782032567325,2.197359855855185
"Cc1ccc(-c2csc3ncnc(SCC(=O)N[C@H]4CCOc5ccccc54)c23)cc1
",5.39882,0.317411852459,2.887940671394114
"Cc1c(NC(=O)C(=O)NCc2ccc3ccccc3c2)cccc1C(N)=O
",2.50202,0.621626772795,1.9418178646720303
"C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)c3cccc(C#N)c3)cc2)CC1
",1.80928,0.877048873439,3.2010745448339732
"CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21
",3.6939,0.8653610649629999,2.1996578751624694
"CC(=O)N[C@@]1(C(=O)[O-])CCCc2ccccc21
",0.1042,0.8071578122149999,3.2854547591428935
"Cc1noc(C)c1[C@@H](C)NS(=O)(=O)N(C)C
",0.74844,0.8658536964299999,3.217233910245177
"C[C@@H](CNC(=O)c1cccnc1Cl)c1ccccc1
",3.2685,0.855274085265,2.2554058605977207
"CCOc1ccc(N)c(SCc2ccccc2C(=O)[O-])c1
",2.3233,0.655344308513,2.5144504000931853
"COc1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2C)n1
",2.52602,0.370753602868,2.219728501068774
"CC(=O)N1CC[C@@H]([NH2+][C@@H](c2cc(C)sc2C)C(C)C)C1
",2.24624,0.910727589685,4.320840096798149
"O=C(c1cc(F)ccc1O)N1CCS[C@H]2COCC[C@@H]21
",1.8778,0.865102033122,3.4777929982826286
"C[C@H](CO)CSCc1oc2ccccc2c1C(=O)NN
",1.8979,0.432670009558,3.1222073278492584
"Cc1oc(C(=O)Nc2ccnn2CC(C)C)cc1S(=O)(=O)N(C)C
",1.94312,0.8597123497139999,2.6107150155284806
"C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(C(C)(C)C)cc1
",2.086,0.884333078645,3.5774748896445767
"CNC(=O)NC(=O)[C@H](Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccccc1
",3.5563,0.44564636459,2.4504989637802157
"COc1cccc(Cc2ccc([C@H]3CCCN(C(=O)CCn4cnnn4)C3)nc2)c1
",2.4638,0.598774448207,3.0079349707904166
"CCOC(OCC)[C@H]1CCO[C@@H]1c1ccccc1
",3.1633,0.715591212879,3.360886867438075
"CC(C)C(=O)NC[C@H]1CCC[NH+](Cn2c3c(sc2=O)CCCC3)C1
",0.8132,0.837387071035,4.467044586543034
"CCNS(=O)(=O)[C@@H]1CCN(c2nc(-c3ccccn3)nc(C)c2C)C1
",1.67344,0.878673305712,3.165051669733364
"O=C(Nc1cccc(-n2cnnc2)c1)[C@H]1COCCO1
",0.6212,0.903820070405,2.9665067411478234
"COc1ccc(CC[NH+]2CCN(Cn3ncn(C)c3=S)CC2)cc1
",0.36039,0.7826172021969999,3.632828121715772
"C[C@@H]1CCC[C@@H]([NH+](C)Cc2cccc(Cl)n2)C1
",2.3284,0.819873124331,4.576424646756196
"CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccc(C)cc1
",3.25722,0.861494868504,2.920256972504859
"Cc1n[nH]c(C(=O)N2C[C@@H](C(N)=O)CC[C@H]2C)n1
",-0.16088,0.785760479946,3.6496542747560317
"CCC[C@H]1CN(C(=O)c2sc(CC(C)C)nc2C)CCO1
",3.29112,0.823491658908,2.9471490786194323
"Cc1cc(C)c(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCN(C)CC2)c(C)c1
",-1.11074,0.7541363635799999,4.1583143364478365
"Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H]1CCCO1
",0.51882,0.8030698907930001,3.087386414119413
"C[C@@H]([NH2+]Cc1ccc2ccccc2c1)c1ccc(NC(=O)C2CC2)cc1
",4.0129,0.671671552614,3.060516560383019
"CC(C)[C@@H](NC(=O)Nc1ccc(N2CCOC2=O)cc1)c1ccccc1
",4.162,0.8148184822650001,2.5420693587198158
"C[C@H]([NH2+][C@H]1c2ccccc2C[C@H]1O)c1nccs1
",1.4258,0.886844852708,4.304590502741873
"C[C@H](O)CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ncoc1C1CC1)CC2
",1.7997,0.712623385799,3.2248671377397304
"CC(C)c1cs/c(=N\S(=O)(=O)Cc2ccc(F)cc2F)[nH]1
",2.9085,0.927689157637,3.265605563752008
"C[NH+](C)CCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C
",-2.3407,0.5431295832540001,4.861246710753097
"Cc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc(O)c(Br)c1)N2
",5.0159400000000005,0.706382095149,3.616400115995983
"Cc1ccc([C@@H](C)O)c(OCc2nc(C(C)(C)C)cs2)c1
",4.38132,0.872488003284,2.8097321164527433
"CC[NH+]1CCN(CCCNC(=O)N[C@H]2CCS(=O)(=O)C2)CC1
",-1.9168,0.525973463817,4.036546279222741
"CN(CC(C)(C)C[NH3+])C(=O)Cc1ccc(F)c(F)c1
",1.2338,0.870411335801,2.940279712755286
"CCN[C@@]1(C#N)CC[C@H](Sc2cccc(C)c2)C1
",3.5115,0.879058741357,3.6563941768707218
"COC(=O)c1ccc(NCC2CCOCC2)c(F)c1F
",2.5899,0.8615975299959999,2.3117949162705567
"CCc1ccsc1CNC(=O)Nc1ccc2c(c1)CCO2
",3.5671,0.884897371743,2.417871110974413
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)CCOc1ccccc1
",3.8142,0.786689434178,2.2416983884038832
"CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cnccn1
",2.9555,0.381888733172,2.3172287906120914
"CC(C)(C)Oc1cccc(-c2cc(=O)n3nccc3[nH]2)c1
",2.8669,0.780426187594,2.775157049376107
"CCCCC(=O)NCc1cnc(C)s1
",2.25792,0.814882341146,2.102087686283854
"Cc1nc(-c2cccs2)c(CCC(=O)Nc2ccc(C#N)cc2)s1
",4.623,0.69527310919,2.3178328039900187
"Cc1nn(CCC(C)(C)O)c(C)c1Br
",2.4234400000000003,0.906917020067,2.540957508769061
"CCOC(=O)c1sc(COc2ccc(Cl)c(C)c2)nc1C
",4.16904,0.743948768317,2.099016299477263
"O=C(CCc1cccs1)N1CCCCC[C@H]1c1ccccc1
",4.8246,0.7571770286409999,2.3958908068043403
"O=C(Nc1ccccc1Cl)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
",4.1032,0.6047363696600001,1.8845678349766413
"CC(C)(CNC(=O)NC[C@H]1CCC[C@@H]1O)[NH+]1CCCCC1
",0.294,0.60331094211,4.470244366862786
"CCN[C@@H](c1cncnc1)[C@@H]1CSCCS1
",1.9758,0.895036575374,4.0617608836835775
"Cc1cc(C)c(O)c(C(=O)NCCCCN2C[C@H](C)O[C@@H](C)C2)c1
",2.6282400000000004,0.782736206513,2.962434261573886
"CCc1nnc(SCC(=O)Nc2ccccc2OC)n1-n1cccc1
",2.6928,0.655413831455,2.4051243130997197
"Cn1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3)n2)n1
",-0.0007,0.7035046185330001,4.578553416506363
"COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)cc2)cc1
",5.07749,0.323547882365,2.170388368402527
"CC[NH+](CC)C[C@H](F)C(=O)[O-]
",-2.0009,0.540831600193,5.675413297326479
"CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2)[NH+](C)C)cc1
",0.6931,0.680085326009,3.2567575603830186
"C[C@@H](CC(=O)NC[C@H](C)c1cccs1)c1cccc(F)c1
",4.3007,0.811806122453,2.9554493212304505
"CC[C@@H](C)n1ncc(C(=O)Nc2ncnn2C)c1C1CC1
",2.1123,0.917298994776,3.3861437735796454
"C1=C(CN2CCCN(c3nccs3)CC2)COCC1
",2.0019,0.79542729131,2.7854262714597398
"Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccc(Cl)cc1
",3.72182,0.5508569759740001,2.3426194260635977
"O=C(Nc1ccccc1-n1cccn1)c1ccc(Br)s1
",3.9486,0.7525985990270001,2.1217298537468743
"CCc1noc(C)c1C(=O)Nc1ccc2ccn(C)c2c1
",3.28942,0.7883027770659999,2.3453653935742818
"CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCC(C)(C)C
",2.7677,0.8469182520440001,2.2975466997716545
"N#Cc1cccc(OCC(=O)N2CCCC[C@H]2C(N)=O)c1
",0.80348,0.8999265543680001,2.523254905171605
"O=S(=O)(/N=C(\[O-])c1ccccc1F)c1ccccc1Br
",2.084,0.626604184513,2.6675292219648656
"Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC[C@@H](c3nnc(C(F)(F)F)o3)C1)CS2
",2.7050400000000003,0.670446204677,3.827638587465879
"O=C1CCCN1c1ccc(C[NH2+]Cc2c(F)cccc2F)cc1
",2.3552,0.903754254497,2.9278020107360714
"COc1cc(OC)c(C[NH+]2C[C@H]3CCC[C@H]3C2)c(OC)c1
",1.5272,0.90142666058,4.3220813007324255
"C=CCn1c([S-])nnc1-c1sc(NC(=O)c2cccc(NC(C)=O)c2)nc1C
",3.01252,0.470715182738,2.9434590239526033
"COc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Sc1nc(C)cc(C)n1
",3.4954400000000003,0.325775258988,2.825848621477272
"COCCCOC1CN(C(=O)c2ccc(F)c(C)c2)C1
",2.01162,0.7525059685009999,2.1064604107760534
"CCC[C@@H]1CNc2c(C)[nH+]n(C)c2N1
",1.15372,0.752645035942,4.81648306489552
"COC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1cccc(OC)c1
",4.5338,0.645520225064,2.166345927400912
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1ncc(Cl)cc1Cl
",2.097,0.678416032026,2.3251272033406014
"CC[C@H](C)n1ccc(C[NH2+]C2C(C)(C)C2(C)C)n1
",2.3521,0.855867763649,4.176684781690324
"CC(C)(C)c1cc2ncc(Br)cn2n1
",2.7893,0.7187718126829999,2.6128421241536763
"CC(C)OC(=O)N1CCC([NH2+][C@H](C)CC(F)(F)F)CC1
",1.9001,0.866517741788,3.994274018705571
"CC[C@H](C)[C@@H](C)NC(=O)c1ccc(COc2ccc(C#N)cc2)o1
",3.89468,0.8097358781049999,2.9175550005364173
"O=c1[nH]c(Cc2nc3ccccc3[nH]2)nc2cc3ccccc3cc12
",3.5434,0.475733295738,2.302688034513441
"CCC(CC)N1C(=O)C2(CCCCC2)NC(=O)C1(C)C
",2.6149,0.8610640448260001,3.411054763746693
"Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)s1
",4.63134,0.725440798735,4.1990185633599415
"Cc1ccccc1C[NH2+][C@@H](CCCO)c1ccccc1
",2.57222,0.795103100809,3.315228680634404
"O=C1[C@@H](Sc2nc3ccccc3o2)CCN1c1c(F)cccc1F
",4.0036,0.6935698010920001,3.0226054401267675
"C[C@@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccccc1-n1cccn1
",1.2981,0.775581425898,4.11972541701861
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)n1
",3.56514,0.559806513933,2.1359504063645645
"C[C@@H]1CCc2sc(C(=O)NNC(=O)C3C[C@@H](C)O[C@H](C)C3)cc2C1
",2.8375,0.800492705609,3.610040323555486
"CC(C)(C)[NH2+]CC(=O)Nc1ccccc1-c1ccccc1
",2.654,0.8867843273,2.5518819515925344
"COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CC[NH+](Cc1ccc3c(c1)CCO3)CC2
",2.9139,0.560123279165,4.370805888664657
"C[C@@H](NC(=O)c1cc(-c2cccc(O)c2)on1)c1ccccc1
",3.5382,0.75459117028,2.413465221515569
"COc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)cc1
",2.87002,0.7254861809550001,2.402719910777561
"CCOC(=O)CCNc1nc(Cl)nc2ncccc12
",2.0433,0.670160456204,2.308405353780927
"CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(Cl)cc1
",2.3361,0.7668651032420001,3.020450654379003
"COc1ccc2nc(C)c(C(=O)NC[C@@H](c3ccsc3)[NH+](C)C)cc2c1
",2.22892,0.70142008242,3.536464910224958
"CCOC(=O)NNC(=O)Nc1ccc(F)cc1-c1ccc(Cl)cc1
",3.9287,0.708311977595,2.0641023791909365
"N#Cc1cc(NCc2cccc(S(N)(=O)=O)c2)nc2ccccc12
",2.36598,0.759417222272,2.212016288152915
"C[C@H]([NH2+]CC1(O)CCOCC1)C1CCCCC1
",1.0601,0.7846381942239999,3.987922870970277
"CCOc1c(Cl)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
",4.4459,0.8042117987270001,3.463985435029766
"Cc1oc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1S(=O)(=O)N(C)C
",0.12162,0.8386405449009999,3.750310767949217
"C=COC(=O)N1CCCCC1
",1.7524,0.543803978452,2.342523413220306
"O=C([O-])c1ccc(-n2cccc2)c(F)c1
",0.9799,0.741974553308,2.6527034484742473
"C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(CS(C)(=O)=O)cc1
",2.5397,0.927730705087,2.629580211847724
"CCC(C)(C)NC(=O)C[S@@](=O)Cc1cccc(Br)c1C
",3.31102,0.8311784429719999,3.172799998386268
"O=C(NCC(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1)c1ccccc1
",1.7001,0.7431474177099999,2.55037292836791
"CCOC(=O)c1snc2c([O-])ncnc12
",0.3366,0.698628138657,3.341688063858862
"C[C@H](NC(=O)c1ccccc1)C(=O)NCC1(c2ccccc2)CCC1
",3.043,0.842089655355,2.389236430606294
"C[NH2+][C@@H](c1ccsc1)[C@@H]1C[NH+](C)CCN1C
",-1.1889,0.720414344329,5.872739232571663
"CC[C@@H](C)n1ncc(C(=O)NCCc2ccccc2)c1C1CC1
",3.704,0.823561914302,2.6811552699286967
"COc1ccccc1CN(C[C@@H]1CCCO1)C(=O)NC[C@H]1CCCO1
",2.5648,0.820889661271,2.962150844924416
"Cc1ccc([C@H]2[C@@H](C)CCCN2c2ccc3nnc(C)n3n2)cc1
",3.71874,0.701146285248,3.2547251098560386
"COC(=O)Cn1cc(C[NH2+][C@@H](C)c2cccc(Cl)c2Cl)nn1
",1.5825,0.815104388203,3.732778761019104
"C[C@@H](NC(=O)N(C1CC1)[C@H](C)C1CC1)c1ccc(-c2ccncc2)cc1
",4.7821,0.779465294464,3.0515415323526343
"C[C@H]1CC([NH2+][C@@H]2CCN(C[C@@H]3CCCO3)C[C@@H]2C)C[C@@H](C)O1
",1.3952,0.861676133718,4.867261302701003
"NN1[C@@H](SCC(=O)Nc2ccc(Br)cc2)NN[C@H]1[C@H]1C=C(c2ccc(F)cc2)N=N1
",3.0286,0.457222434606,4.242870872251326
"Nc1cc2[nH]c(=O)[nH]c2cc1Br
",1.2009,0.599595569743,2.583716386582664
"N#Cc1cccnc1NCCNC(=O)C[NH+]1CCc2sccc2C1
",0.18408,0.671030651192,4.057233457326959
"Cc1cccc(-c2ncc(C(=O)N3CCCC3)c(N(C)c3ccccc3)n2)c1
",4.45592,0.6492487023800001,2.2379579720130898
"Cc1noc(C)c1C[C@@H](C)NCc1nc2c(s1)CCC2
",2.95744,0.911225874019,3.148307935136708
"O=C1C2CCN(CC2)[C@@H]1Cc1cc([N+](=O)[O-])ccc1O
",1.5062,0.674304003463,3.726562032186373
"C[C@H](CO)NC(=O)NCCc1csc2ccccc12
",2.1238,0.787285847888,2.624608424700286
"Cc1cc(C)cc(N2CC[C@@H](NC(=O)NCCc3ccccc3)C2=O)c1
",2.95064,0.861862393504,2.560449192399652
"C[C@H](C(=O)[O-])N1C(=O)C[C@](C)(c2ccccc2)C1=O
",-0.1584,0.730183156722,3.632638554131833
"CS(=O)(=O)NCC[C@@H]1CCCC[NH+]1Cc1nnnn1C1CC1
",-1.1153,0.6960438034190001,4.615401670173286
"COCc1c(-c2ccccc2)nn(C)c1Sc1ccc(Cl)cc1
",5.0381,0.6219290929300001,2.2363859268199864
"COCCCN1C(=O)[C@@H]2[C@@H](CC3=c4ccccc4=[NH+]C3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
",-1.4626,0.369236892227,5.049683293558559
"CC(=O)N1CCC[NH+](Cc2ccccc2OC[C@@H](O)C[NH+]2CCCCC2)CC1
",-0.8678,0.593639135689,4.992898512736041
"N#CCN1CCN(Cc2csc(-c3ccsc3)n2)CC1
",2.51278,0.813055413396,2.4799277901763137
"Fc1cccc(-c2cnc(C[NH+]3CCCSCC3)o2)c1
",2.0025,0.943558529248,4.136194615984851
"Cc1nn(C)c(C)c1Cn1c(=S)[nH]c2cc(F)ccc21
",3.23663,0.724240838578,2.464665445741087
"CC(C)CN(C)C(=O)CS[C@H]1CCS(=O)(=O)C1
",1.0211,0.764325953558,3.1901019604522234
"OCC1(C[NH2+]Cc2cc[nH]n2)CCCCC1
",0.4159,0.6927799588150001,4.1658456930242735
"CCC[NH2+][C@H]1CC[C@H](N(C)C[C@@H]2CCC[NH+]2CC)C1
",-0.1201,0.6822543819879999,6.094389462348747
"C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",1.3444,0.7675129576369999,3.2258476410018617
"FC(F)CN1CCCN(Cc2sccc2Br)CC1
",3.2834,0.81661738243,2.489049815132187
"C[C@@]1(C(=O)[O-])CCC[NH+]1c1nc[nH+]c2c1CCCCC2
",-1.0166,0.738914224735,5.760200285732022
"Cc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)sc1Br
",4.76362,0.777178155671,4.380115469406098
"O=c1[nH]ccc2ccn(Cc3ccccn3)c12
",1.7729,0.727536607138,2.4420370433790186
"CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)c2ccc(OC)cc2)C1
",0.6511,0.603755150052,3.5747188054316545
"Cn1cncc1-c1nnc([C@H]2CCN(Cc3cc4ccccc4o3)C2)o1
",3.2058,0.554740004989,3.1306454474959065
"Cc1csc([C@H](NC(=O)Nc2ccc(COC(C)(C)C)cc2)C2CC2)n1
",5.03942,0.7149089776890001,2.9155633296137893
"COc1ccc(-c2nc3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1
",2.3915,0.516807365438,2.197844660047279
"COc1cccc(OC)c1C[NH+]1CCC[C@H]1c1cncc(Nc2nnc(C)s2)n1
",2.31732,0.615542896649,4.332413581902297
"N#Cc1cc(Cl)nc(NNC(=O)C2=Cc3cc(Cl)ccc3OC2)c1
",3.17918,0.6384300400039999,2.8521260166597013
"CC(=O)N1CCC(C(=O)N2CCC3=C(C2)[C@@H](c2ccc(Cl)cc2)[NH+]=N3)CC1
",1.6724,0.845264892092,3.6840947670231152
"CC[C@@H](Cc1ccccc1)N(C)C(=O)N[C@H]1CC=CCC1
",3.7578,0.7972684237369999,3.175136896197857
"CC(=O)c1ccc(NC(=O)CN2C(=O)c3ccc(C)cc3C2=O)cc1C
",2.74074,0.6752396981659999,2.0194394569609506
"CC[C@@H](O)CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1
",4.00602,0.42728727157,3.1308350584547697
"C[C@@H](C[NH+]1CCCCC1)NC(=O)Cn1ccc(C(F)(F)F)n1
",0.4754,0.8462035231389999,4.206882418017844
"C[C@@H]([NH2+][C@H]1CCOC2(CCSCC2)C1)c1nccs1
",2.2123,0.932447679968,5.295485015484287
"COc1cc([C@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@@H]3C=CC[C@@H]23)ccc1O
",5.0994,0.653903013467,3.488079076210345
"C[C@H]1N=NC=C1C(=O)N1CCO[C@H](CC2CCCCC2)C1
",2.9224,0.795487158415,3.883590830624085
"C[NH+](C)C(C)(C)CNC(=O)c1scnc1C1CC1
",0.6734,0.8392130127799999,3.83553177214576
"CC[C@H](C)[C@@H](C)NC(=O)c1cc(OC)c(OC)c(OC)c1
",2.8768,0.833546119175,2.660704643450604
"CN(C(=O)c1cc(C#N)cn1C)c1cc(F)ccc1F
",2.45158,0.8445193333750001,2.6417952825709246
"C[C@H]([NH2+][C@H](C(N)=O)c1ccc(F)cc1)c1ccc(Oc2ccccc2)c(F)c1
",3.6081,0.6378718513270001,3.4779767990067327
"Cc1ccc(CC(=O)N[C@@H]2CC3(CCC3)Oc3ccccc32)cc1O
",3.80582,0.868039870254,3.2361184831074503
"COc1ccc(CNC(=O)Nc2cccc(F)c2C)c(OC)c1
",3.47302,0.867869251317,1.8665551575892163
"C[C@@H]([NH2+]CCNC(=O)c1c(F)cccc1F)c1ccsc1
",2.0807,0.7918032796510001,3.5986809807909026
"C[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)c1ccccc1
",5.1005,0.422622354589,3.3199219255801378
"CN(C)c1ncc(Br)cc1C(=O)NN1Cc2ccccc2C1
",2.5707,0.911069172327,2.6031910991222404
"CN(C)C(=O)COc1cccc(NC(=O)N(C)Cc2ccc(F)cc2F)c1
",3.0957,0.83105889756,2.137821595933657
"Cc1cc([N-]S(=O)(=O)c2cccs2)ccc1[NH+]1CCCC1
",2.7608200000000003,0.93561822581,4.744098235816785
"O=C(NC[C@@H](CCO)c1ccccc1)[C@@H]1C[C@@H]1c1cc(F)ccc1F
",3.3507,0.7933999025249999,3.19967189589185
"CCc1ccsc1C(=O)N[C@H](Cc1ccccc1)C(N)=O
",2.1369,0.860924617427,2.4642679429812557
"CC(C)=CC[NH+]1CCN(Cc2cc(C)[nH]n2)C[C@H]1CCO
",0.13582,0.671012956146,4.787302515493813
"C[C@H](c1cccs1)N(C)C(=O)[C@@H]1CC[C@H](C[NH3+])O1
",1.057,0.900275246292,4.231377260138324
"N#CCNC(=O)CNc1cc(Cl)cc(Cl)c1
",2.04508,0.815818497578,2.2369226012224583
"Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(C2CC2)n1Cc1ccco1
",4.9500199999999985,0.332320321671,2.952768363154208
"Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1NC(=O)c1ccco1
",4.49262,0.832369943235,2.823479651804892
"O=C(NCC[C@H](O)c1cccs1)C1(c2ccc(F)cc2)CC1
",3.1587,0.8471191549770001,2.7878554603641814
"Cc1cccc(NC(=O)N(C)CC(=O)Nc2ccccc2)c1C
",3.40584,0.890521751593,1.7681674172046016
"O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ccccc2c1
",4.2667,0.6894554058600001,1.8421989976541155
"C[C@@H]1CCCN(S(=O)(=O)NCc2ccc(S(C)(=O)=O)cc2)C1
",1.1564,0.877907506833,2.5842602742599627
"C[NH+](C)C(C)(C)CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",0.8563,0.8226373507770001,2.899643775177946
"CCn1nc(NC(C)=O)c2cc3cc(C)ccc3nc21
",2.87122,0.7711070499179999,2.3080960151716585
"CC1(C)CN(C(=O)[C@@H](c2ccccc2)N2CCCCC2=O)CCO1
",2.3776,0.8553865286839999,2.8986275038686533
"COCCn1cnn(C[NH+]2CCC(Oc3c(C)cccc3C)CC2)c1=S
",1.76113,0.752730747043,3.7613313605655314
"CCc1c(N)nnn1CCCS(=O)(=O)CC
",0.2475,0.795227145177,2.9064826435057562
"C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
",3.82668,0.574811494816,3.6160875288186336
"CC1(C(=O)[C@@H](C#N)c2cccc(C(F)(F)F)c2)CCCC1
",4.4619800000000005,0.789838262445,3.094078675157196
"O=C(NCc1ncc[nH]1)Nc1cnn(CC(F)(F)F)c1
",1.4902,0.803904322778,2.674571564622207
"CNS(=O)(=O)CCOC(C)C
",-0.0394,0.666359748169,2.509369567066461
"O=C(COC[C@H]1CCOC1)N1CCC(OCc2ccc(F)cc2)CC1
",2.3864,0.7571818200730001,2.7476784377598573
"CCc1ccsc1-c1nc2cc(C#N)ccc2n1CC
",4.2187800000000015,0.692248131917,2.5978599249460945
"CC(Nc1cc(Cl)ccc1F)=C1C(=O)NC(=S)NC1=O
",1.6959,0.444932649614,2.537977333852977
"CCc1nn(C)c(Cl)c1CNC[C@@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",0.9438,0.6961518954029999,4.53195856978134
"CCN1C(=O)Cc2cc(NC(=O)CN3C(=O)CCC3=O)ccc21
",0.6831,0.8426311254790001,2.2872402537430645
"CNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2cc(C)ccc2OC)CC1
",0.37152,0.7446994478460001,3.688693916867419
"CCCCN(CCC(=O)N1CCCCC1)C(=O)c1ccoc1
",2.9245,0.771223143048,2.27860907147247
"OC[C@]1(C[C@@H]2COc3ccccc32)CC[NH2+]C1
",0.4985,0.8158652678910001,4.535322472990856
"CCc1ccc(C(=O)N[C@H](C(=O)[O-])[C@H](C)CC)o1
",0.7364,0.822748711831,3.3769967786806787
"CC(C)[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1cnn(C)c1)c1ccccc1
",1.6004,0.7872179896879999,2.9844075888654054
"O=C(NCCc1ccccc1F)c1coc(-c2ccccc2)n1
",3.4532,0.7683123355050001,1.9403117591965648
"CC(C)C[NH+]1CCN(C[C@H](O)COc2ccc(F)cc2)CC1
",0.4219,0.782762992594,3.7795013660713774
"[NH3+][C@H](CCc1c[nH]nc1C(F)(F)F)C(=O)[O-]
",-1.2785,0.7203318508869999,4.757983414399559
"O=C(C[NH+]1CCN(C[C@@H](O)c2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
",2.2314,0.6444508692450001,3.6470672135476594
"CCc1onc(C)c1NC(=O)NCc1cc[nH+]c(N2CCCC2)c1
",2.28142,0.882344096256,3.4908267839231275
"CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
",4.5361,0.320650938099,2.84014417505226
"COc1ccc(NC(=O)NCc2ccccc2C)cc1OC(F)F
",3.92672,0.812068951946,1.9173166157006956
"COc1ccc(NC(=O)NCC[NH+]2CCCCC2)cc1N1CCCCC1=O
",1.4024,0.711009441911,3.2783620565125773
"COCC1CCN(C(=O)N[C@@H]2c3cccc(F)c3CC[C@H]2C)CC1
",3.5171,0.8977506284190001,3.3302896091674703
"CCn1nc(C)c(C[NH+]2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C
",2.07654,0.8983705948720001,5.180129632961887
"CCOC[C@H]1CCCN(C(=O)Nc2ccc(CN(C(C)=O)C3CC3)cc2)C1
",3.4779,0.778461915661,2.735014457858595
"COCC(=O)Nc1cccc(NCc2ccncc2)c1
",2.2786,0.8473794033300001,1.8325744160810904
"C[C@@H](C(=O)NCC1CCCCC1)N1CCN([C@H](C)C(=O)N2CCCC2)CC1
",1.6999,0.7704346051629999,2.9036433035377733
"CCCCc1nnc2sc(Cc3ccccc3)nn12
",3.1192,0.707105389721,2.232150317150891
"CC(=O)c1cccc(O[C@@H](C)C(=O)Oc2ccc3nccnc3c2)c1
",3.2053,0.398265580795,2.6056050113213534
"COc1cccc(CNC(=O)c2cc(C)cc(C)c2)c1
",3.2420400000000003,0.910241547179,1.6138473887980318
"CNC(=O)[C@H](C)C[NH+](C)Cc1coc(-c2ccc(F)cc2)n1
",0.8775,0.845530437884,4.019384312649796
"C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2)C(=O)NC(N)=O
",4.1152,0.559839294701,2.876927890238372
"COc1ccc(C[NH+](Cc2ccon2)[C@@H]2CCCC[C@H]2C)cc1OC
",2.8556,0.8320863876719999,4.283032378015359
"CSc1ccc(N2CCC[C@H](C(=O)NCC(F)(F)F)C2)nn1
",2.0934,0.858250475191,2.9672181052814004
"CC(C)(C)n1cc(C#N)c2c(-c3ccco3)c3c(nc21)-c1ccccc1C3=O
",5.13438,0.395328872593,2.961240456055068
"C[C@@H](C(=O)Nc1ccc(F)cc1F)n1cc([N+](=O)[O-])cn1
",2.2692,0.6932819830760001,2.642640618477033
"CNC(=O)c1ccc(C[S@](=O)CCc2scnc2C)cc1
",2.30252,0.889052657078,3.0287967565405762
"Cc1ccsc1C(=O)NNC(=O)c1cnn2cc(Br)cnc12
",1.93652,0.669291237326,2.5917278236879984
"c1ccc(-c2nnc3n2CCN(C2c4ccccc4-c4ccccc42)C3)cc1
",4.5307,0.500997164264,2.300505896311014
"CC1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc([N+](=O)[O-])cc1
",1.0921,0.605258692728,3.803376441560511
"CCC[C@@H]1C[C@@H]1NC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)[C@H](C)C1
",2.1102,0.737809848883,4.6340041005078385
"CC(C)C[C@]1(Cc2ccc(Br)cc2)CCC[NH2+]1
",3.1337,0.8673486103679999,3.9868744604522224
"CCS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3cccc(SC(C)C)c3)o2)c1
",4.283,0.5341426294439999,2.4410512463075498
"COc1ccc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
",3.8774,0.7128200912989999,2.0975145659779653
"Cc1ccc(NCN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1
",2.88212,0.866735902532,3.1674010813347535
"CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OC)c(Cl)c2)n1
",2.7255,0.669710989178,2.1626772033406034
"O=C(Nc1cc2c(cc1Cl)OCCCO2)c1cn2cccnc2n1
",2.7963,0.768284560486,2.524060716077932
"COC[C@@H](NC(=O)N1CCC2(C1)OCCO2)c1ccc(F)c(F)c1
",1.8107,0.912955504412,3.6280009367789616
"Cc1cnc2c(S(=O)(=O)Oc3ccccc3F)cccc2c1
",3.45002,0.679611577503,2.1818146723232346
"NC(=O)CONC(=O)[C@H](Sc1ccc(F)cc1F)c1ccccc1
",2.3313,0.592658180463,2.9091002836349786
"CC[NH+]1CCC(CCNC(=O)NCc2ncn(C)n2)CC1
",-0.6808,0.679039776188,3.965106697355246
"C[C@@H](Sc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)C(=O)[O-]
",1.6718,0.755505459433,3.202243581202177
"O=C([O-])[C@H]1CC2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)CN1C(=O)C1CC1
",1.1511,0.855336508933,3.7958395436601298
"OCC[N+]12CO[C@@H]3CCC[C@@H](C[C@H]1CI)[C@@H]32
",1.5278,0.4850186903980001,5.512412079558461
"CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
",3.6174,0.71560144767,2.3488251866035323
"Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)no1
",2.69054,0.648144080411,2.196028731068792
"CCN(CC#N)C(=O)C[C@H](C)c1cccc(OC)c1
",2.56088,0.737015844304,2.696647576574053
"Cc1cc2n(n1)CCCN(C(=O)c1ccc3nccn3c1)C2
",1.88532,0.692923284364,2.730604607186756
"O=C1CCC(c2ccc(NC(=O)c3ccc4[nH]cnc4c3)cc2)=NN1
",2.4293,0.6860890838879999,2.422208665049141
"COC(=O)[C@@H](C)[C@@H](C)N(C)CC[NH+](C)C
",-0.7397,0.621855548363,4.725405463395514
"Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3ccco3)nc2n(C)c1=O
",2.6714,0.360439772686,2.4564384516130087
"N#CCOc1cccc(CC(=O)Nc2cnc(-c3cccc(O)c3)nc2)c1
",2.93278,0.6933404471969999,2.282465015092459
"Cc1cc(Cl)ccc1NC(=O)CCc1nncn1-c1ccccc1
",3.80042,0.744779110374,2.070191332418112
"CC(C)N(C(=O)c1cnc(Cl)c(Cl)c1)C(C)C
",3.6474,0.767976110988,2.35895294547692
"CC(=O)c1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C
",0.9908,0.765547281063,3.4239456796022463
"O=C([O-])CC1CCN(C(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2)CC1
",-1.7783,0.72977265033,4.578262845197684
"CCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc1-c1cccs1
",2.3381,0.7768722275830001,2.975574712025061
"c1cc(-c2ncc(CNCC[NH+]3CCCCCC3)s2)cs1
",2.4201,0.8000254675990001,3.8156326314211806
"C[C@@H]1c2ccccc2-c2ccc(C(=O)[O-])cc21
",2.1823,0.7453348552689999,2.9495552296829914
"COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
",3.2704,0.589162966501,1.4438858126097855
"C[C@@H](c1ccco1)[NH+](Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2)C1CC1
",3.1499,0.688312041197,4.149344351133065
"Cc1nc(C)c(CNC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)s1
",3.00084,0.885097064937,3.1543559952579567
"CN(C)C(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
",1.2379,0.765725188122,2.801614405258245
"Nc1oc(-c2ccccc2)cc1C(=O)[O-]
",0.8923,0.795795042857,2.6461594924302894
"COc1ccccc1-c1cc(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)[nH]n1
",4.0735199999999985,0.536699944305,2.4854011852574893
"CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-1.0628,0.7059957355200001,3.9914420699631945
"Cn1cc(C[NH2+]CCCN2CC[NH+](C)CC2)c(-c2ccccc2)n1
",-0.6291,0.692686983272,4.082927968825183
"COCC[C@@H](C)[NH2+]C[C@@H](O)c1c(Cl)cccc1Cl
",2.0152,0.811641581799,4.0541767237356225
"Cc1cc(C)cc(C[C@H](N)C(C)(C)[NH+]2CCCC2)c1
",1.63054,0.854998252122,4.171215032195357
"CCS[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccnc1C
",2.50902,0.834938739761,3.301178345111252
"CSc1ccc2c(c1)CC[NH+]([C@@H]1c3ccccc3C3(CC[NH2+]CC3)[C@H]1O)C2
",1.0603,0.689366835642,5.684826605949553
"Cc1ccc([C@@H](OC[C@@H]2CO2)c2ccccc2)cc1
",3.49982,0.744550978648,2.6386618696398543
"CC(C)COC1CCN(C(=O)/C=C/c2cccc3cccnc23)CC1
",3.9116,0.750584717846,2.385662774638181
"CCc1nn(C)cc1C(=O)NCC1(c2ccccc2Cl)CCC1
",3.4876,0.891082159034,2.561205878743065
"CC1(C)C[C@@]2(C)OC(=O)[C@@H](c3ccccc3)N2C(=S)N1
",2.3595,0.635593943353,3.7416979522760063
"O=C(N[C@@H](C1CCCC1)[C@H]1CC=CS1)C1=NN=C(c2ccco2)C1
",3.5226,0.8687416948799999,4.206917054836961
"Fc1ccc(-c2nnc(CN3CCc4ccc(F)cc43)o2)cc1
",3.5775,0.722875495413,2.192915203513444
"C/C(=C\C(=O)C(F)(F)F)NCc1ccc(F)cc1
",2.9505,0.660373846219,2.2694163875303768
"Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)N1CCCC1)O2
",1.53452,0.827878763428,2.8381575073547314
"[NH3+][C@@H](c1cc(F)ccc1F)[C@H]1CCc2cccnc21
",2.3728,0.886110541791,3.6726937577517433
"CC[C@H](C)NC(=O)[C@@H](Sc1nnc(-c2ccco2)n1N)C(C)C
",2.2833,0.5949966273430001,3.34477359819007
"CCCn1ccc2cc(NC(=O)C(=O)N[C@@H](C)C(C)C)ccc21
",3.1505,0.821152439274,2.685053832904181
"Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCCCN3CCCC3=O)c3ccccc32)cc1
",2.50882,0.615415033403,2.438281488933724
"CNC(=O)c1ccc(NC(=O)NC[C@@H](O)C[NH+]2CCC(C)CC2)cc1
",-0.1566,0.509825580485,3.7073877136894082
"C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)NCc1ccccc1
",3.4182,0.661917501975,2.3756965936470533
"C[C@@H]1C[NH+](Cc2ccc(C#N)o2)C[C@@H]1C
",0.8219799999999999,0.788832543644,5.380755744159117
"COC(=O)c1ncn2c1C(=O)N(Cc1cccc(C)c1)[C@](C)(C(=O)NC1CCCCCC1)C2
",3.23182,0.546626571562,3.156785803662392
"Cn1ncc2c(N3CCN(c4ccc5ncccc5c4[N+](=O)[O-])CC3)ncnc21
",2.1463,0.388264582403,2.5572379984443017
"C[S@@](=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1F
",2.9218,0.734225290243,2.744957229674016
"C[C@@H](C(=O)N1CCCC1)N1CCN([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",1.6243,0.7512097255169999,3.0088107760652463
"CS(=O)(=O)N1CCC[C@H](CNC(=O)CC[NH+]2CCCCCCC2)C1
",0.0133,0.721146079591,3.9259571418777033
"C[NH+](C)C(C)(C)CNC(=O)c1ccc(Br)s1
",1.1635,0.870750913444,3.514214409414267
"Cc1ccccc1OCC(=O)NCC(=O)N/N=C/c1ccc(I)o1
",1.83792,0.392453991314,2.3273445686959007
"C[NH+]1CCN(C(=O)c2cccc3c2N[C@H](c2c(Cl)cccc2Cl)[C@H]2CC=C[C@H]32)CC1
",3.7904,0.672671646512,4.380949226455263
"CC(=O)N1c2ccccc2[C@@]2(O)N=C(C)S[C@@H]12
",1.6895,0.76593522779,3.9295686792101705
"CS[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)Cc1cc(C)[nH]n1
",1.88672,0.861718300008,4.797672246563664
"N#CCCN(CCC#N)C(=O)c1ccc(Cl)o1
",2.20256,0.805635889802,2.7332462872415384
"Cc1cccc(-c2nc3sc(N4CCN(C(=O)C5CCC5)CC4)nn3c2NC(C)(C)C)c1
",4.42532,0.6073439785760001,2.662340203934398
"C[NH+]1CC[C@@H](NC(=O)NC(C)(C)C)[C@H]1c1ccc(Cl)cc1
",1.7658,0.771385532144,4.267688628667647
"Cn1c(=O)c2c(nc(Cl)n2CC(=O)NCc2cccc(Cl)c2)n(C)c1=O
",1.0569,0.677137260906,2.3268006703954054
"C[C@@H](NC(=O)C1CCC1)C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
",2.279,0.819116013901,2.492942878911228
"COCCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
",1.8751,0.8487339065539999,2.1386923136100613
"CC(=O)c1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1C
",3.15794,0.867862648179,2.258151049494449
"Clc1cncc(NCCNc2cccc3ccccc23)n1
",3.8072,0.68188796301,2.167890518695197
"CCOc1ccccc1NC(=O)C1CCN(c2cnc3ccccc3n2)CC1
",3.8836,0.708045545574,2.0475777135181983
"Cc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s2)cc1C
",4.04512,0.66926690628,2.9320770890937453
"CN/C(NC[C@@H](c1cccs1)N(C)C)=[NH+]/C
",-0.7738,0.50060024803,3.9555204273865705
"C[C@H](CNC(=O)Cc1c(F)cccc1Cl)c1ccccc1
",3.9415,0.8602024428749999,2.275716182876952
"CNC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccco2)cc1Cl
",2.4413,0.6573533133380001,2.022935851561257
"Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C
",1.94862,0.836959764438,3.1283520357003654
"C[C@@H]([NH2+][C@H]1CC(=O)N(C(C)(C)C)C1)c1ccc(-n2cnnn2)cc1
",0.6861,0.910415531869,4.153818146345831
"COC(=O)/C(=C(/F)SCC(=O)c1ccccc1)C(F)(F)F
",3.5189,0.351728244728,2.800348290761839
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
",3.4874,0.7260356174429999,1.8748415831242011
"CNC(=O)NC(=O)C[NH+](C[C@H]1CCCCO1)C(C)C
",-0.6956,0.647090320152,4.250232515148191
"CCCC[C@@H](C)[NH2+]CCc1nc2cc(F)ccc2n1C
",2.397,0.829212236693,3.6398507344426636
"O=C(Nc1cccc(-c2nc[nH]n2)c1)c1cccnc1N1CCCCC1
",3.1093,0.746719228679,2.5516602586944312
"COc1ccc(Cc2noc(-c3ccc(OC)c(OC)c3)n2)cc1
",3.3532,0.678916441054,1.9102923357625932
"O=C(NCCCn1cccn1)NCCc1ccccc1F
",1.9542,0.770070146427,2.0742209218193075
"CC(C)(CO)Nc1ccc(F)cc1[N+](=O)[O-]
",1.9167,0.613015656751,2.3275100138098708
"O=C(COCc1cc(-c2cccs2)on1)NCc1cccc(F)c1
",3.3752,0.698558246802,2.285224452341668
"CC[C@@H]1CCCC[NH+]1CC(=O)Nc1cccc(N2CCCC2=O)c1
",1.5993,0.86914054735,4.027685644973095
"CC(C)(C)OC(=O)N1CCC(Nc2nccs2)CC1
",2.9545,0.897851319171,2.2781670857596414
"CS(=O)(=O)c1cccc(-c2ccc(C#N)c(O)c2)c1
",2.33438,0.911576717725,2.0866563399742226
"CC1(C)CC(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)CC(C)(C)[NH2+]1
",0.944,0.610950135938,3.3023468445981488
"O=C(NC1(c2cc(F)ccc2F)CC1)[C@H]1CC2(CC[NH2+]CC2)C[NH2+]1
",-0.2506,0.7235858701819999,5.380435325919233
"COc1ccccc1NCC(=O)N/N=C(/C)c1cc2ccccc2o1
",3.3937,0.523338634743,2.1629454669458745
"C[C@H](c1ccccc1)[NH+](CC(=O)[O-])CC(F)(F)F
",-0.0553,0.831188489953,4.470150624834526
"COc1ccc(C)cc1C1=C/C(=C\c2ccc(C)o2)C(=O)O1
",3.88634,0.6159551004339999,2.552228319965913
"Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1F
",3.01792,0.808165303256,2.5223543172269096
"CCN(C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)C1CCCCC1
",1.4162,0.812039562576,4.097105389838443
"CN(C)C(=O)COc1ccccc1CN1CCN(C(=O)[C@H]2CCC[NH+]2C)CC1
",-0.5251,0.739648878734,3.8014615117623323
"O=C(NNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)c1cc(Cl)ccc1Cl
",3.6972,0.790748076504,2.7450587892849807
"O=C([O-])[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
",-0.3405,0.782428460862,3.6622771632960633
"Cc1cccc(-c2nc(Cl)n(-c3nc(C)cc(C)n3)n2)c1
",3.30296,0.7155955498350001,2.480912199310918
"COc1ccc2sc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(N(C)C)cc3)nc2c1
",1.9328,0.6108284192450001,3.3301607476819135
"OCCNc1nc(N2CCCCC2)nc2c1cnn2-c1ccc(F)cc1
",2.3491,0.731313689032,2.338143457074997
"CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
",0.99034,0.8484135914640001,2.7888074200964685
"CC(C)(C)C(=O)NCCCNC(=O)c1ccncc1
",1.3638,0.796535010276,1.9892033813943402
"CCOc1ccccc1-c1cccc(C(=O)NC[C@@H](C)[S@@](C)=O)c1
",3.2491,0.8244651294509999,2.951628938538713
"C[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc(-c2ccncc2)cc1
",4.6977,0.670506824651,2.2704180988445586
"O=C(NCC(=O)N1CC[C@@H]2CCCC[C@H]21)c1cc2ccccc2[nH]1
",2.6888,0.90719084726,2.9451952006348265
"CCN(C)C(=O)c1cccc(OC(=O)[C@H](C)OC)c1
",1.7188,0.605273953323,2.582675091366953
"C[NH2+][C@@H](C1C[C@@H](C)C[C@@H](C)C1)[C@]1(C)CCCO1
",2.1896,0.806228647551,5.0703241232882865
"CC[C@@H](CSC)N(C)C(=O)NCCc1c[nH]c2c(C)cccc12
",3.80182,0.784825903832,3.147487074662424
"COc1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccccc2)cc1
",3.0769,0.8423221621070001,2.1718217576645262
"O=Cc1ccc(OS(=O)(=O)c2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
",2.9675,0.34822948626500005,2.327350691087977
"CCN(C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C)[C@H](C)CS(=O)(=O)CC
",0.4393,0.7372278694609999,5.774969172002879
"COCCCNC(=O)c1ccc2cnn(Cc3cccc(Cl)c3)c2c1
",3.5043,0.6433783902179999,2.081662774638181
"Cc1ccc(/C=C/C(=O)[O-])cc1C(=O)N1C[C@@H](C)[C@H](C)C1
",1.48612,0.79860696644,3.5125653577363165
"CC(C)Oc1cccc([C@@H](C)[NH2+]Cc2cccc(C#N)c2)c1
",3.17008,0.8769428979,3.4033973958480512
"CCc1ccc(NC(=O)[C@H](C)Nc2ccc3c(c2)CCN3C(C)=O)cc1
",3.5971,0.843509083344,2.4910328765052547
"OC[C@@H]([NH2+][C@H]1CCSc2ccc(F)cc21)c1ccc(Cl)cc1
",3.313,0.8811394469220001,3.9884714681172784
"CC(C)C[C@@H](NC(=O)N1CCN(C(=O)N(C)C)CC1)c1cccs1
",2.8441,0.899334169224,2.836137972811475
"Cc1ccc(N2C[C@H](C(=O)N(C)C[C@H]3CCCO3)CCC2=O)cc1C
",2.68384,0.8402017613330001,3.0193028635906805
"COc1ccc(C[NH2+]Cc2cc(C#N)n(C)c2C)c(OC)c1OC
",1.4946,0.842868069938,3.3879411955984087
"COc1ccc(-c2cc(F)cc(C(=O)[O-])c2)cc1C
",2.17322,0.851132061498,2.3336504228144577
"Cc1ccc([N+](=O)[O-])c(NCC2(c3ccncc3)CC2)n1
",2.83692,0.669413754873,2.5972527468989224
"O[C@H](CCC1CCCC1)Cc1ccc2ccccc2n1
",4.1086,0.8524077693009999,2.549491095776247
"C[C@@H](CO)CSc1ccnc(C(=O)NCc2ccccc2)c1
",2.7321,0.767244130826,2.573854999534687
"COC(=O)Cn1c(=O)n(C)c(=O)c2c(C)c(C(C)=O)sc21
",0.44572,0.619138342929,2.4846990050475544
"CC(=O)c1c(C)nsc1NCCC1CCCCC1
",4.03642,0.788351044342,2.569878774408206
"CC(C)n1nc(C(=O)NCCCn2cc[nH+]c2)c2ccccc2c1=O
",1.4131,0.696017526927,3.172875504865699
"COC(=O)c1ccc2c(c1)=[NH+][C@H](c1cn(CCC(=O)[O-])c3ccccc13)[NH+]=2
",-3.3193,0.475059685676,4.343786675115021
"C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1
",3.2357,0.584838084122,2.4998572482724697
"COCCOc1cc(C)ccc1NC(=O)[C@H]1Cc2cc(C)c(C)cc2O1
",3.57926,0.785148472119,2.6945884086443486
"CCc1noc(CC)c1CC(=O)Nc1cc(-c2ccccc2)ns1
",4.1041,0.705071685446,2.757209392618781
"O=C([O-])c1ccccc1NC[C@@H]1CN2CCC[C@@H]2CO1
",0.3252,0.8769904532089999,3.4769826255337826
"C[C@@H]1CN(C(=O)NCc2ccc(F)c(Cn3ccnc3)c2)CCO1
",2.0008,0.936311764576,2.8630616274177374
"COC(=O)CN(Cc1c(N)ncnc1OC)C(C)C
",0.4508,0.7645499608990001,2.6304489435245166
"C#CCn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc(CC)ccc21
",2.3816,0.676400084489,2.8514085988140057
"O=C(NCCN1C(=O)CCC1=O)Nc1cnc(-c2ccccc2)s1
",2.0806,0.816019334876,2.4286281217157715
"O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1cccc2cnccc12
",3.0972,0.601878604999,2.0515764000074466
"O=C(CSc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",2.7437,0.420780869618,2.3517289880535053
"Cc1ccccc1CNC(=O)[C@@H](C)N1CC[S@@](=O)C(C)(C)C1
",1.84262,0.92626345829,3.488076632952444
"CC(C)c1nc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cs1
",3.6657,0.654764560942,2.6931948896445768
"CCOc1ccc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1OCC
",2.3269,0.907976209638,2.7577817905816997
"CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(F)cc1Cl
",5.7434,0.696169291891,2.009749426221891
"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccc(OC)c(SC)c3)C2)CC1
",-0.2053,0.7160527617010001,5.332555210190487
"Cc1nc(S(=O)(=O)N[C@H](C)c2ccc(OC(C)C)cc2)cn1C
",2.5552200000000003,0.877264250986,2.7856239853323976
"CCC[C@@H]([NH2+]C)[C@H](CC)N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",-0.1217,0.711732732422,6.239549513721899
"C[NH+]1CCN(Cc2cccc(NC(=O)/C=C/c3ccc(F)cc3)c2)CC1
",1.8079,0.8094416642100001,2.9449981048482763
"CCC[C@]1(C(=O)[O-])CCC[NH+](C[C@@H]2CN(C)CCO2)C1
",-1.4679,0.7090886071100001,5.204688146021363
"C[C@@H](Nc1cccc(Cl)c1)[C@@H](C)C(=O)[O-]
",1.5264,0.8552547626629999,3.3764998561080644
"CCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
",2.60872,0.58430949003,2.328581731068791
"CCC(CC)(C(=O)NC[C@H]1CCOC1)c1ccc(Cl)cc1
",3.5505,0.851657795173,2.9895018412863408
"N#C[C@H](C(=O)/C=C/c1c(Cl)nc2ccccn12)c1nc2ccccc2[nH]1
",3.75368,0.544234867205,3.2626777911522518
"Cc1nc(C)c(C(=O)Nc2ccccc2CN(C)C(=O)OC(C)(C)C)o1
",3.91064,0.864808101525,2.4413598191339894
"O=C(Nc1cccnc1)c1ccccc1-c1ccccc1
",4.0009,0.7562862941040001,1.5672867966108301
"Cc1ccccc1NC(=O)Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4
",2.93162,0.575087582144,2.4577631002182194
"COc1ccc(/C=C/C(=O)O[C@@H](C)C#N)cc1S(=O)(=O)N1CCOCC1
",1.18458,0.5454963075020001,2.9088998680753266
"CCc1nc(CN/C(N[C@H]2CC[C@@H](SC)C2)=[NH+]\C)cs1
",0.7352,0.56365304192,4.404086115691538
"CC(=O)Nc1ccc(S[C@@H](C)C(=O)NCc2cscn2)cc1
",2.8985,0.789871563152,2.6575095546569827
"CCc1noc(CCC(=O)N2CC[C@@H](C(=O)NC3CCCC3)C2)n1
",1.4719,0.859353590161,2.752902430093324
"N=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3cccnc3)=NN12
",3.91727,0.353356161774,2.8919513745029617
"CC(C)C[C@@H](C[NH3+])C(=O)N1C[C@H](O)C[C@@H]1C[NH+](C)C
",-2.0031,0.556047195256,5.18178093151708
"CCN(C(=O)COC(=O)c1cc2ccccc2[nH]1)C1CCCCC1
",3.5059,0.835122477589,2.2027833056622597
"C[C@@H]([NH2+]C[C@H](c1ccccc1)N1CCOCC1)c1nc2ccccc2n1C
",2.2712,0.730439530884,3.581388497584234
"C[C@@H]1CC[C@@H](C)[NH+]1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1
",2.197,0.8174062593670001,4.418631253521043
"CCN[C@@H]1[C@H]([NH+]2CCC(C)(CC)CC2)CCCC1(C)C
",2.6382,0.8069819988760001,5.044970959269012
"Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)NC(=O)CS4)cn2)n1
",2.85834,0.706249414631,2.481787736970356
"Cc1c(C2CC2)n[nH]c1NC(=O)[C@@H](C)OCC1CC1
",2.34912,0.828366405254,3.3421126653314506
"CC[C@@H](C)NC(=O)c1cccc(CNc2nccc(C(F)(F)F)n2)c1
",3.6358,0.8112962525640001,2.636557651577608
"Cc1cc(NCc2ccc(Cl)s2)ncc1[N+](=O)[O-]
",3.62522,0.669406832359,2.466557579838069
"COc1ccc(CCNC(=O)c2noc3c2CCCCC3)cc1OC
",2.9332,0.808480395959,2.223807005407412
"CCC1(CNC(=O)NC2CCN(C(=O)OC)CC2)CCC1
",2.0967,0.8379242726170001,2.442556087275671
"COc1ccc([C@@H](O)[C@@H](C)N[C@@H](C)c2nccs2)cc1
",2.9244,0.851778748332,3.213126607559824
"C[C@@H]1C[C@@H](C)CN(C(=O)c2csc(C#CCCO)c2)C1
",2.6001,0.848608638317,3.4939051151131686
"CC[NH+]1CCC[C@@H]1CN1C[C@H](C(=O)Nc2ccc(F)cn2)CC1=O
",0.0749,0.822431747043,4.430153425466744
"CCCCOC(=O)c1cc(-c2ccco2)n(-c2ncccc2Cl)n1
",4.1376,0.476781970948,2.4387819678696157
"COc1ccc(Cl)cc1C(=O)NCCn1nc(-n2cccn2)ccc1=O
",1.521,0.7137335184929999,2.3247105705447417
"CNC(=O)c1ccccc1NC(=O)c1coc(-c2ccccc2)n1
",2.9535,0.7663067991689999,1.9379705966321588
"Cc1ccc([C@H](C)NC(=S)Nc2ccccc2)cc1C
",4.35104,0.7849549057490001,2.16549991026684
"CCCCCC[C@@H](C)NC(=O)c1nc(C)n[nH]1
",2.20182,0.7173785849709999,3.0443166249366747
"O=S(=O)(CCN1CCc2ccc(Cl)cc2C1)c1ccccc1
",3.172,0.848607183012,2.0379563242197243
"Nc1ccc(S(=O)(=O)NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
",1.7398,0.464962050827,2.5208427330034433
"O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
",2.2383,0.747159761682,2.06881858005781
"C[C@@H](CNC(=O)CCc1ccsc1)N1CCc2ccccc21
",3.2481,0.873232360897,2.731336283875347
"O=Cc1ccc(Cl)cc1C(F)(F)F
",3.1713,0.638927540966,2.1906632794205905
"COC(=O)NCC(=O)N1CCC[C@@H](COc2ccc(OC)cc2)C1
",1.6686,0.861982928665,2.4672200378053053
"C[NH2+][C@@H](Cc1ccc(OC)nc1)c1cc(Cl)ccc1Cl
",2.874,0.914719462198,3.4437545805965097
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)C1(c2ccc(F)cc2F)CCCC1
",1.1116,0.8299693885439999,3.9301129608045153
"CCc1nc2ccccc2n1CCC(=O)N1CCC[C@@H](c2nc(-c3cccnc3)no2)C1
",3.84,0.44717452181,2.908975451613168
"COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c(OC)c1
",4.44212,0.309693189612,2.0437133858236525
"Fc1ccc(-c2cc3ncnc(N4CCN(c5cccc[nH+]5)CC4)c3s2)cc1
",3.6381,0.520141753376,3.1545119005477416
"C[NH2+][C@H](C)C(C)(C)CN1C[C@H](C)O[C@H](C)C1
",0.7035,0.7822806266079999,4.483554617187049
"CCOC[C@H]1CCCN(C(=O)NCc2ccc(OC(C)C)cc2)C1
",3.4319,0.813737661097,2.550478182601685
"CCOC(=O)c1cc(CC)sc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",1.8379,0.7824325611059999,4.587708029651734
"O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1COc2ccccc2O1
",3.2073,0.541395971133,2.921101033280417
"CC1(C)C[C@H](Nc2ccc3[nH]ccc3c2)C(C)(C)O1
",3.9259,0.8274417169789999,3.398419938972177
"CCN(CC)c1ncc(C[NH+](C)C(C)(C)CC)s1
",2.1926,0.822082213754,4.267830035372811
"Cc1cccc(NC(=O)COc2ccc(-c3cnc4ccccc4n3)cc2)c1
",4.622719999999998,0.532668225055,1.8713263063887415
"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)c1ccc[nH]1
",1.0596,0.7470962923540001,3.353954292024904
"COc1ccc(NC(C)=O)cc1NC(=O)N(C)CCC(C)C
",3.1634,0.8358470652429999,1.9979204888686333
"CSCCNS(=O)(=O)c1cc(N)c(C)cc1Cl
",1.87192,0.646370067659,2.3922635049174783
"Cc1cc(C(=O)N(C)[C@H]2CCSC2)sc1/C=C/C(=O)[O-]
",1.39712,0.797068743958,3.9327970481289785
"O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1
",4.7571,0.557566623499,1.948336823435863
"Cc1nn(C)cc1CCC(=O)O[C@@H](c1ccc(F)c(F)c1)C(C)C
",3.87982,0.727724523714,2.9659325612999083
"COc1ccc([C@H]2CCC[NH+]2CC(=O)N(C)Cc2ccccc2)cc1OC
",2.0822,0.816157537755,3.7448241227185917
"Cc1cccc(OCCCNC(=O)Cn2cnc(C#N)n2)c1
",1.0435,0.78171607993,2.293217862681262
"CCC[NH2+][C@H](Cc1ccc(Cl)c(Cl)c1)Cc1nccs1
",3.5771,0.805872892885,3.815493360237922
"CC[C@](C)(NCc1ccco1)c1nnnn1-c1ccc(Cl)cc1
",3.3237,0.7365439190549999,3.00378550123585
"CO[C@@H](CNCc1cn(C)nc1-c1ccncc1)c1ccc(F)cc1
",3.0985,0.7090027478919999,2.854421614788309
"CCC[C@H]1CN([C@@H](C)c2cc(C)c(C(=O)OC)o2)CCO1
",2.93652,0.774699152046,3.503334588505547
"CCN1CCO[C@@H](CCNC(=O)c2cc(Cl)c[nH]c2=O)C1
",0.8689,0.8587670626549999,2.929071593567956
"C[C@H](c1ccccc1)S(=O)(=O)CC(=O)Nc1ccc(F)cc1Cl
",3.5936,0.868720369987,2.602102184552532
"C[C@@H]1CC[C@H]([NH+]2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)C1
",1.0462,0.840293554896,4.820821626433538
"Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1
",5.95234,0.351058478902,3.8099629277336513
"C[C@H]1CCCN(c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2N)C1
",4.3455,0.8238473504289999,2.6961176367926
"Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(F)cc3)nc2c1
",4.0746,0.6910706349429999,2.272294389662939
"CC(C)([NH3+])C(=O)N1CCC[C@H](C(=O)c2ccc3ccccc3c2)C1
",2.2816,0.8816657923479999,2.9787299047601223
"C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1
",0.68698,0.8832098614309999,3.0146568539303567
"O=C(c1ccc2ccccc2c1O)N1CCC[C@@H]1c1nnc2n1CCCCC2
",3.8406,0.714432692493,2.8568796587339915
"Cc1cc(S(=O)(=O)n2nc(C)c(Cl)c2C)c(C)cc1Cl
",3.66058,0.820160659702,2.4826359137346334
"O=C(NCc1ccc(Cl)cc1Cl)c1cnn2c1OCCC2
",2.9024,0.935666950031,2.55708438966294
"CC1(C)C[C@@H]([NH2+]C[C@@H](O)c2cccc(C(F)(F)F)c2)C(C)(C)O1
",2.6483,0.887197855625,4.238716743569281
"Cn1c(=O)n(C)c2cc(S(=O)(=O)c3ccc(F)cc3)c(NC(=O)Cc3ccc(Cl)cc3)cc21
",3.6835,0.422813668265,2.381153640495329
"Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N[C@H](C)c3cccc(O)c3)c(C)c12
",2.39404,0.643934032672,3.0964192614476085
"CC(C)[NH2+][C@]1(CO)CC[C@H]([NH+](C)C2CC2)C1
",-1.0811,0.579085965856,6.163219733466119
"CCOC(=O)c1nn(-c2ccccc2F)c(N)c1C#N
",1.64198,0.865774794505,2.288061529657172
"CC(=O)c1cc(C)ccc1O[C@@H]1CCO[C@]2(CCOC2)C1
",2.91452,0.7960779525309999,3.858926890194138
"C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)c1nnc(-c2ccccc2)o1
",0.9675,0.786798271002,4.16718006231418
"O=C(c1c[nH]c2ccccc12)N1CCc2cc(F)ccc2C1
",3.5055,0.7157332741050001,2.0316247994944483
"CCOC(=O)[C@@H](C)CNC(=O)Nc1ccc(-c2csc(C)n2)cc1
",3.43922,0.768154223497,2.5648807658393427
"CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
",3.2188,0.792018993246,3.7036339544016816
"O=C1NCCN(Cc2c(F)cccc2Cl)[C@H]1CC(=O)N1CCCC1
",1.7919999999999998,0.903976393381,2.7587915310179736
"COc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccnc2)c1
",4.6855400000000005,0.397469019776,2.1730966922287127
"Cc1ccc(NC(=O)Cc2cn3ccccc3n2)c(Cl)c1
",3.47732,0.7870089128100001,2.0835274665860157
"COc1ccccc1[C@H](NC(=O)c1cccc(C)c1C)c1noc(C)n1
",3.52286,0.7432909370640001,2.793036459223904
"O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)CC1
",4.0931,0.442526221603,2.00083777463818
"CCc1c(C(=O)/N=c2\[nH]nc3ccccn23)cnn1-c1ccc(C)cc1
",2.46002,0.618318061985,2.9330036433098154
"C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)cc2)C[C@H](C)O1
",2.5562,0.593526142676,3.2596402393460178
"CCc1ccc(NC(=O)Cn2ncn3nc(-c4cc(C)ccc4C)cc3c2=O)cc1
",3.37594,0.545170846433,2.375015752195205
"COc1cc(/C=C2\N=C([S-])N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-]
",1.877,0.485259805946,3.1026383138934315
"CCN(Cc1cccc(Cl)c1)C(=O)C(=O)Nc1ccccc1
",3.3272,0.863727950363,1.8721119427946962
"CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]1(C[NH3+])C2
",1.0179,0.7369038220280001,5.058034168203498
"COC[C@H](C)OC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
",3.4067,0.4971967413490001,2.7662373158882207
"Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCn2cccn2)c(F)c1
",1.25852,0.597913949107,3.0026204568084465
"CC(C)(C)C(=O)NCCC(=O)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1
",2.7144,0.8249882649150001,3.0547455487316264
"Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3Cl)c2)o1
",4.9077199999999985,0.545754289853,3.0062318050176935
"CCCn1cncc1[C@@H](O)[C@@]1(C#N)CCc2ccccc21
",2.73428,0.932203039495,3.8215492038901626
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccnc1
",3.8009,0.615498379006,2.071112438748081
"O=C([O-])Cc1csc(Sc2ncnc3c2CCCC3)n1
",1.2555,0.800495308844,3.1840067768237983
"C=CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc3cccnc23)c1
",2.6291,0.614020741168,2.185516371428431
"C=CC[NH+](Cc1cccc([N+](=O)[O-])c1)Cc1ccco1
",1.9589,0.478992852672,3.9465799999140336
"O=C(Nc1cnc2ccccc2n1)C1CCN(C(=O)c2ccccc2)CC1
",3.1207,0.768464705577,1.957676692120396
"CC(C)[C@H](C)[NH+](C)C[C@H]1CC[NH2+][C@H]1C
",-0.4826,0.635424719351,6.3728976810929465
"CS(=O)(=O)N1CCC[C@@H](c2cncc(-c3cn[nH]c3)n2)C1
",1.0057,0.926075643091,3.273334383659221
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cncc(Br)c1
",2.3057,0.8583389649850001,2.9639089612670144
"CN(C(=O)c1ccc(N2CCCC2)nc1)[C@@H]1CCc2ccccc2C1
",3.3113,0.848080892557,2.639769480963229
"COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(C)nc21
",2.73661,0.6771771147139999,2.7297181143592955
"C[C@H](O)C1CC[NH+](Cc2cccc3[nH]ccc23)CC1
",1.3436,0.773203115583,4.198491035422896
"CO[C@H](C)C(=O)Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCC2
",4.0946,0.783237018633,2.6469863915569083
"O=S(=O)(CCCF)/N=C(\[O-])c1ccc(Cl)o1
",0.7293,0.592083039976,3.7480679744538783
"CCOC(=O)c1ccc(CNc2cc(Br)ccc2OC)o1
",3.8395,0.773982191982,2.0605101132613743
"Cc1cccc(SCc2cc(=O)n3cc(Cl)ccc3n2)c1
",3.94862,0.6627988350039999,2.2458759281244767
"C[C@H]1C[C@@H]1c1ccc(C[NH+](C)Cc2cc(=O)oc3cc4c(cc23)CCC4)o1
",3.213,0.6966424564300001,4.327799036743672
"CCC1(CC)CCN(C(=O)c2ccc(N)nn2)C1
",1.7111,0.890440654577,2.7360397336842226
"C1=C[C@@H](c2ccc(CN3CC[C@H](c4ccnc(-c5ccncc5)c4)C3)o2)N=N1
",4.7467,0.620502455442,3.837016644604172
"C[C@@H]([NH2+][C@H](C)c1cccc(F)c1F)c1ccnc(Cl)c1
",3.3988,0.8441657559669999,3.961267742485795
"CSC[C@H](C)N(C)C(=O)c1cn(-c2ccc(Cl)cc2)nc1C
",3.65762,0.813077592248,2.9568556588753463
"Cn1ncc(Cl)c1C(=O)NCc1ccc(Cl)cc1
",2.6569,0.937999332004,1.9659277336842236
"C[NH+](Cc1ccc(Oc2cnccn2)cc1)C[C@@H]1CCCCO1
",1.8527,0.8897543230920001,3.882380967291557
"C#CCCO[C@H]1CC[C@@H]([NH3+])C1
",0.1893,0.468535988042,4.743087334147283
"C[C@H]1C[C@H]([NH3+])CN(Cc2cc(F)ccc2Br)C1
",2.0405,0.894508176187,3.688610250404934
"CC[C@H](CNC(=O)[C@H]1CSc2ccccc21)C(=O)[O-]
",0.7682,0.877794253759,3.719160521176996
"O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1cc(=O)c2ccccc2o1
",3.4103,0.736880083315,2.389303271158388
"CC(C)c1nc(CNC(=O)[C@H]2Cc3cc(F)ccc3O2)cs1
",3.0255,0.931636131628,2.8643442941110777
"C[C@@H]1C[C@]1(O)c1ccncc1Cl
",1.9624,0.7262990481080001,3.5512435871735235
"COc1ccc(/C=N/NC(=O)C2CCCCC2)cc1OC
",2.7342,0.666382368807,1.919392851201401
"CCN[C@@]1(C#N)CC[C@H](Oc2ccc3c(c2)OCO3)C1
",2.21848,0.914155613223,3.4856293098839144
"CC[C@@H]([NH2+]Cc1ccc(C(=O)NC)cc1)c1ccc2c(c1)OCCO2
",2.0321,0.8490224803749999,3.4009369994036938
"COCC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccc(Cl)cc1)C2
",2.3275,0.838120540556,2.800543793461413
"CC[NH+]1CCC[C@@H]1CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12
",2.50084,0.689144413095,4.171122358889888
"O=C(Cc1c[nH]c2ccccc12)NNC(=O)Nc1ccncc1
",1.9583,0.559591270968,2.1230975226868067
"O=[N+]([O-])c1cc2c(cc1CO)OCO2
",0.8158,0.56910680203,2.2753172720826704
"O=C(CSc1n[nH]c(N/N=C/c2cccnc2)n1)NC1CCCCC1
",2.1867,0.398448444697,2.5705287829541903
"C/[NH+]=C(/NC[C@H](C)c1ccsc1)N1CCC[C@H](C)C1
",1.2395,0.6519203692100001,4.0663219628799485
"C[C@H](NC(=O)C(=O)Nc1cccnc1Cl)[C@H]1CN(C)CCO1
",0.5088,0.636897900225,3.365947994869215
"O=C(NCCc1ccccc1F)Nc1ccc(F)c(F)c1F
",3.6072,0.640427859169,1.9654141516382069
"CC1(NC(=O)c2ccccc2Br)Cc2ccccc2C1
",3.7364,0.867365968867,2.282323082840831
"O=C(c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1
",2.9651,0.578268330201,4.793318997200692
"CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1
",3.5852,0.743999658698,2.9569529412812905
"COc1ccc(CCNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1
",2.4302200000000003,0.474000483592,2.208965790979949
"N#Cc1cc(Cl)ccc1N1CCC(c2nncn2C2CC2)CC1
",3.5220800000000003,0.84511294705,2.6032418708759315
"COc1cc(C)c(N)cc1S(=O)(=O)N1CC[C@H](C)C[C@@H]1C
",2.39492,0.870215125412,3.112146126967088
"O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1-c1cccnc1
",4.8355,0.332540892629,2.0937533761033382
"Cc1ccc(CN(C)C(=O)Cn2nc(C)c3ccccc3c2=O)c(C)c1
",2.98036,0.720317905093,2.110944874079045
"CC[C@@H](C)C[NH+](CC)C[C@H]([NH3+])c1cc2ccccc2o1
",1.6667,0.8001947349420001,4.796745838329056
"C=CCN(CCO)C(=O)Nc1cc(-c2ncco2)ccc1C
",2.66222,0.800963504857,2.5565094614051187
"CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1cnn(C)c1
",0.66982,0.892359755868,2.307990280263681
"Cc1nc(C)c(C(=O)N2CSC[C@@H]2C(=O)NC(C)(C)C)o1
",1.72124,0.906833535023,3.3140944935493293
"Cn1ccnc1COC(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1
",3.937,0.606486077935,2.575846614788309
"Cc1nccnc1N1CCC[C@H]([NH3+])C1
",-0.00428,0.702198663911,3.728354041226881
"COC[C@@H]1CCCN1C(=O)c1nc(C2CC2)n2ccccc12
",2.4627,0.870513035045,2.946164889644578
"Cc1cc(Nc2ncccc2C)nc([C@@H]2CCCN(C(=O)C3CCOCC3)C2)n1
",3.36464,0.838750694446,3.0801152451878355
"Cc1cccc(-n2c([O-])nc3nc(N4CCCC4)ncc3c2=O)c1C
",1.46634,0.711108275101,2.8114947898061096
"O=C(Cn1c(=O)oc2ccccc21)NCC1CC[NH+](C2CCCC2)CC1
",0.9482,0.848402379798,3.4707406230668987
"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2Cl)n[nH]1
",3.4022,0.399113203791,2.29903156846574
"C[C@@H]1CCN(C(=O)NCCCc2ccc(N(C)C)cc2)C[C@@H]1O
",2.0975,0.820653573769,2.9280610295087506
"CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc2nccnc2c1
",2.6989,0.710173373102,2.9220027016338315
"CC[NH2+][C@@H](Cc1cccc(O)c1)c1cc(F)ccc1C
",2.70682,0.859988991444,3.4271416685086
"CC[C@H](NS(=O)(=O)c1cccc2nonc12)c1ccc(Cl)s1
",3.3673,0.741817532008,3.0471112916296894
"FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C2/C[C@H]3C=CC[C@H]23)c1
",4.5972,0.439828859717,3.47887617373952
"CCc1nn(C)cc1CNC(=O)Cn1cc(-c2ccccc2)nn1
",1.5574,0.753080150341,2.4394963491405197
"CC(C)(C)OC(=O)N1CC(=CC(=O)NC2CC=CC2)C1
",1.9983,0.623786588837,2.9677388723145146
"O=C(C[C@@H]1CSCC[NH2+]1)NC[C@@H](C(=O)[O-])c1ccccc1
",-1.2948,0.722644957886,4.448436126967087
"C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)C1
",2.9271,0.6631749849759999,2.784727343641048
"COc1cccc(C(=O)N2CCN(C(=O)Cn3nnnc3C[NH+]3CCCC3)CC2)c1
",-1.155,0.6751840285390001,3.260649099051188
"COC(=O)[C@@H]1CN(c2ccc(C)c([N+](=O)[O-])c2)C[C@@H]1C
",2.14852,0.482661930691,3.0906195839776367
"Cc1cc2c(c(=O)o1)C(c1ccncc1)c1c(cc(C)oc1=O)O2
",2.89074,0.531163780239,2.848929184080516
"Cn1cc([C@@]2(C)NC(=O)N(CCOc3ccc(F)cc3Cl)C2=O)cn1
",2.0586,0.8253814428440001,2.9445462803401483
"C[C@H](CCC[NH3+])NC(=O)c1cccc(F)c1F
",1.1052,0.8096880279180001,3.17011078988366
"O=c1[nH]cnc2cc(NCCOc3ccc(Cl)cc3)c([N+](=O)[O-])cc12
",2.9756,0.393082056097,2.37969175621998
"O=C(NC1CC1)[C@H]1CCC[NH+]1Cc1ncn(-c2ccccc2)n1
",0.0932,0.8447409352230001,4.228645436799222
"Cc1nc(C(=O)N(C)CC[NH+](C)C)cc(C2CC[NH+](C)CC2)n1
",-1.60638,0.727789444654,4.594968344402405
"C#CCN(CC(=O)[O-])C(=O)N1CC[C@H](C)C[C@H]1C
",-0.0881,0.678701923438,4.106441009449909
"Cc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1
",2.60982,0.79564054669,2.0344564125405835
"O=Cc1cnc2ccccc2c1-c1ccccc1
",3.7143,0.6135905159,1.9723594027698537
"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1csc(C(C)C)n1
",2.4097,0.876236285881,4.784912321845539
"Cc1ccc(C)c(NC(=O)[C@H]2CCCN(C(=O)[C@H]3C=C(c4ccncc4)N=N3)C2)c1
",3.75104,0.818798869683,3.5067106179850938
"COc1ccc(-c2cc3c4ccccc4oc4nc(N)c(C#N)c(n2)c43)cc1
",4.65868,0.344389544021,2.5774776301327496
"Cc1nc(Cl)sc1C(=O)N1CCC(OCc2ccccc2F)CC1
",4.06542,0.7866330854189999,2.3542223967501994
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1cc[nH]n1
",0.5529,0.823784993387,5.350564403428097
"CC(C)CS(=O)(=O)[N-]c1cccc(Cn2nc3ccccn3c2=O)c1
",2.5353,0.6753511413969999,3.2920565109019173
"C[C@H](c1ccccc1)N(C)C(=O)CN(C#N)c1ccc(F)c([N+](=O)[O-])c1
",3.24098,0.337468969976,3.1107412277719684
"Cc1ccc(C)c(OCCSc2nc3ncccn3n2)c1
",2.91224,0.530921537061,2.4305687150097235
"C[C@H](C(=O)[O-])N(C)C(=O)c1cc(C(F)(F)F)ccc1F
",1.0549,0.7931452638070001,3.1181546129171314
"O=C(CSC1CCCC1)Nc1cc(C2CC2)nn1-c1ccccc1
",4.364,0.813011483242,2.353495880913096
"C=CCc1ccccc1OC(=O)Cc1ccc(-n2cnnn2)cc1
",2.5389,0.395750458398,2.3047139028911183
"CC(C)(C)C(=O)Nc1nc(CC(=O)NN2Cc3ccccc3C2)cs1
",2.7172,0.877050582862,2.5783327746381812
"COc1ccc(NC(=O)CCCc2cccs2)cc1S(N)(=O)=O
",2.3655,0.797849451023,2.0485844845122947
"COc1ccccc1[C@@H](CNc1nnnn1-c1ccccc1)[NH+]1CCCC1
",1.5028,0.670548144017,3.7876880712189194
"Cc1noc(C)c1CCCNC(=O)N(CCO)[C@@H]1CCCc2ccccc21
",3.30554,0.719314151937,2.9926825792109266
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)CCCc1ccc2c(c1)CC(=O)N2
",2.3091,0.821172436254,3.2291272576094516
"CCc1ccc([C@@H](CO)NC(=O)NCC(C)(C)c2ccncc2)cc1
",2.9544,0.7179221599339999,2.7742103510520457
"C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=C(C2CC2)N1Cc1ccccc1
",0.7429,0.7070840974539999,4.690013090498197
"CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C3CC3)c2n1
",1.3011,0.5823146997349999,2.5633039510021227
"O=C1c2ccccc2CS(=O)(=O)N1Cc1cc(Cl)c2c(c1)OCCCO2
",2.9871,0.775907190843,2.6924157680499388
"CCC[NH+](CC(C)(C)C[NH3+])[C@H]1CCCOC1
",-0.2716,0.670128094905,5.516350632232898
"Nc1nc(Cl)cc(NCc2nc(-c3ccc(F)cc3)c[nH]2)n1
",2.8535,0.638497187323,2.758121159384558
"COC1=C(c2ccc(C(C)(C)C)cc2)C(=O)NC1=O
",1.998,0.830644852465,2.4161484910358286
"CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](C)[NH+]1CCC(C)CC1
",1.5094,0.733743630477,3.899424369894792
"CCc1ccc(NC(=O)Cn2ccc3ccn(Cc4ccccc4F)c3c2=O)cc1
",4.1915,0.504174430896,2.2475570381049157
"C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
",4.7881,0.564365838491,2.512609234425737
"COC(=O)c1ncoc1-c1ccccc1C(=O)NC[C@H]1CCCO1
",2.037,0.847740573214,2.812111794641819
"CCO[C@H]1C[C@@H](NC(=O)C(=O)Nc2cc(C(C)C)on2)C12CCCC2
",2.5905,0.795021143286,4.161090330114435
"CC(C)c1nnc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)s1
",2.0540000000000003,0.92413278821,3.5114536866487853
"COc1ccc([C@@H](C)[C@@H](C)[NH2+]C2CCC(N3C(=O)CCC3=O)CC2)cc1
",2.2108,0.794507923616,3.871607496525448
"CCCCn1c(SCCn2c(=O)oc3cccnc32)n[nH]c1=O
",1.4667,0.6630085269479999,2.6633698429039026
"CC(=O)C[C@@H]1CCCCN1C(=O)c1ccc(F)c(F)c1F
",3.0777,0.794672000602,2.7484203755620538
"C[C@H]1CCC[C@](Cc2cn3ccccc3[nH+]2)(C(=O)[O-])C1
",1.2423,0.853820609296,4.828366277634858
"Cc1ccccc1OC[C@H]1COc2ccccc21
",3.5500199999999995,0.797020498067,2.4338618931376885
"Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1
",2.45394,0.628804614414,2.4412283362730967
"Cc1ccsc1CNC(=O)NCc1ccc(NC(=O)NC(C)C)cc1
",3.58582,0.619157941109,2.1277472801326858
"Cc1ccccc1[C@H](C#N)NC(=O)c1ccc(CN2CCCC2=O)cc1
",3.1121,0.8914223908650001,2.6194019990524584
"O=C(CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12)N1CCCC1
",3.5828,0.464978067002,2.259381200590994
"O=C(COc1ccccc1F)N[C@H]1C[C@H]2CC[C@@H]1C2
",2.5093,0.904924880518,3.611824934555495
"CO[C@@H](C)c1cccc(N[C@H](C(=O)NC2CC2)c2ccc(F)cc2)c1
",3.9649,0.7729414793580001,2.89303385260167
"Cc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1
",2.19952,0.613294183683,2.7705601979306795
"CCN(C(=O)c1cn(C(C)(C)C)c2ncccc12)c1ccccc1
",4.458,0.683305744356,2.414645662773026
"CCn1c(C(=O)NC[C@H]2CCCO2)c(N2CCCC2=O)c2cc(C)ccc21
",3.00522,0.871956315478,2.9668873744157214
"COc1ccccc1OCCC(=O)N1CCN(CCO)CC1
",0.6006,0.81413164425,1.856547533010932
"O[C@@H](c1cccc(Cl)c1F)[C@@H]1CCOC2(CCC2)C1
",3.8618,0.8648949456080001,3.883297264084744
"C[C@@H](CC(F)(F)F)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(F)c(F)c1
",2.2234,0.8146751393870001,4.766039582225679
"C[C@@H]1C[C@@H]1NC(=O)CCCOc1ccc(F)cc1F
",2.6484,0.803362411392,2.6960443494677198
"CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
",2.6705,0.787274922835,2.1223986336723275
"CCC[NH2+][C@H](COCC)c1nccc2ccccc12
",2.2858,0.829790953838,3.715980266192128
"Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccccc1F
",3.28932,0.539826359563,2.4291453604130897
"Cc1ccc(Cl)cc1NC(=O)COc1cccc(C[NH3+])c1
",2.40782,0.8907855268989999,2.2746021601974893
"O=C(Cn1cc(Br)cn1)N1CCC(Cc2ccccc2)CC1
",3.1269,0.82725235956,2.1099010014175263
"N#CCNC(=O)CCS(=O)(=O)Cc1ccccc1
",0.6312800000000001,0.779058149833,2.1463486567611447
"O=C(C[NH+](CC(F)(F)F)C1CCCC1)NC[C@H]1Cc2ccccc2O1
",1.4961,0.8181766632240001,4.186581857554463
"Cc1ccc(/C=C/C(=O)NCc2ccccc2F)cc1Cl
",4.11712,0.8139011566840001,1.8963205435090948
"Nc1nc2cccnc2n1CC1CC1
",1.4235,0.7830408376189999,2.343188277999829
"COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)Cc4cccc(F)c4F)CC3)C2=O)cc1
",3.3077,0.600030655735,2.9662375418719518
"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc2c(c1)OCO2
",0.7211,0.634664867548,3.367617543752525
"CN(CC[C@H]1CCCC[NH+]1C)Cc1[nH+]ccn1C
",-0.2717,0.7935005711669999,5.776215896327736
"Cn1cc(Cl)cc1C(=O)N1CCC[C@H](N2CCNC2=O)C1
",1.3083,0.90525521527,3.0288460394610466
"COc1ccc(-c2nn(CNc3ccc(I)cc3)c(=S)o2)cc1
",4.55539,0.446482933395,2.389346066680128
"CCCSc1cnn(CCS(=O)(=O)CC)c1N
",1.4021,0.770247424594,2.964074608596409
"O=C(c1ccc(O)c(Cl)c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.509,0.8955592293179999,2.5605339681535457
"O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)n2ncnc2N1
",2.5335,0.749757268866,2.9951540178728973
"CC[NH+](CCC#N)C[C@@H](CS)C(C)(C)C
",1.39698,0.6691787857729999,5.243015802853626
"CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1
",3.57494,0.598619477491,2.9521187035673986
"O=C(CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)N1CCN(c2cccc[nH+]2)CC1
",-1.8881,0.556589536679,4.861806606404711
"CC(C)c1ncc(CN2CCO[C@H](C(=O)Nc3ccccc3)C2)cn1
",2.4395,0.905168766568,2.743383153249848
"CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)cc1
",3.4774,0.621993029903,2.083422154383987
"COC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(-c2ccccc2)o1
",4.6622,0.477474325963,2.5275291859461646
"CN1CCc2cc([C@H](CNC(=O)Nc3ccc(Cl)c(Cl)c3)[NH+](C)C)ccc21
",2.9930000000000003,0.705418399068,3.480788417372765
"COC(=O)C1=C(C)C(C(=O)[C@H](C)N2c3ccccc3C[C@@H]2C)=N[C@@H]1C
",2.7278,0.787040929359,3.915297423264228
"C[C@H]1CCC[C@H](C)C1NC(=O)NCC[S@@](=O)C(C)(C)C
",2.6575,0.835444617887,3.8510836208295744
"Cn1c(CNC(=O)C(=O)Nc2cccc(C#N)c2)nc2ccccc21
",1.6998799999999998,0.718204089896,2.131441918733522
"C[C@@H](CNC(=O)N[C@@H]1CCCSC1)c1cccs1
",3.0464,0.881865558918,3.4103336130002053
"O=C(NCc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
",3.32,0.787650974928,1.8213817706482975
"Cc1c([C@H](C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cnn1C
",2.62842,0.803318357096,4.109256528639642
"Cc1cccc(OCc2nnc(-c3ccc(Cl)cc3Cl)o2)c1
",4.93082,0.649179483321,2.0098903901537906
"O=C1C[C@H](Cc2ccc(NC(=O)N[C@@H]3CCc4ccccc43)cc2)C(=O)N1
",2.7008,0.726828294719,2.9791068707398014
"CCCC(=O)Nc1cccc(NC(=O)N(C)[C@H](C)c2ccccc2OC)c1C
",4.96712,0.6793055528380001,2.5620007254721333
"O=C(Nc1cccc(C#CCCO)c1)N[C@@H]1CCOC1
",1.3309,0.736327213486,2.8271159485389137
"Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cccc3ccccc23)nnc1N1CCOCC1
",4.684819999999998,0.391810295213,2.7468282192864297
"Cc1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)c(F)c1
",2.62342,0.891074037405,2.374283363352216
"C/C(=C1/SC(=S)N(c2ccccc2C(N)=O)C1=O)c1ccc(N)cc1
",3.1636,0.485801745686,2.4976893632669435
"COc1ccc(C[NH+]2C[C@@H]3CC[C@H](C2)N(CC(=O)N2CC[NH2+]CC2)C3)cc1
",-1.4201,0.7038975262010001,5.6602086608445665
"CCc1nn(C)cc1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl
",4.0315,0.881883990556,3.2439020932298708
"CC[C@@H](CO)Nc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
",4.78324,0.557894159184,2.9377683916030435
"CC[NH+]1CC[C@H](N(C)c2ccc([N+](=O)[O-])c3cnccc23)[C@H](C)C1
",1.8924,0.691453951134,4.5816993361846485
"CN(CCC#N)C(=O)CC[NH+]1CCC(c2nc(C(F)(F)F)c[nH]2)CC1
",0.95298,0.806621963283,4.276998393367276
"COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)C(C)C)cc1NC(C)=O
",3.3292,0.762168654349,2.427063004586703
"CSc1ccc([C@H](C)[NH2+][C@@H](CO)c2ccccc2F)cc1F
",3.0447,0.7924268657179999,3.9387497603168833
"O=[N+]([O-])c1ccc(N2CCOCC2)nc1N1CCOCC1
",0.6629999999999999,0.608871444073,2.349026218162308
"CC[C@@H](C)C[NH+](C)C1(CN)CCN(C)CC1
",-0.0297,0.713167293364,4.80623014109613
"C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1
",5.237,0.526911326247,2.502483552847769
"CSCC[C@@H](C)N(C)C(=O)N[C@@H]1CCCn2c(C)nnc21
",2.2044200000000003,0.907902203124,3.6857123073384392
"C[C@@]1(C(=O)/C=C/c2ccccc2)CO1
",2.0578,0.538851072033,2.780044011641083
"CCC[NH2+][C@H](c1ccoc1)C1(N(C)C)CCCCCC1
",2.9487,0.8046728832510001,4.266379999914035
"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc2[nH]ncc2c1
",3.2342,0.632480699664,2.667354571218919
"COC(=O)C[C@H]1S/C(=C/C(=O)N2CCCCC2)NC1=O
",0.635,0.622124109765,3.2477598003767287
"Cc1cscc1C[NH2+][C@@H]1CCC[C@H]1O
",1.03332,0.781998612931,4.829131938380902
"COc1ccc([C@]2(Cc3ccc(Cl)cc3Cl)NC(N)=NC2=O)cc1
",2.8845,0.867864027466,3.1501080907532337
"COc1ccc2c(c1)C(N1CCN(C(=O)c3ccccc3F)[C@@H](C)C1)=Nc1ccccc1O2
",4.8648,0.5405962320269999,2.9218667074105955
"C[C@H]1CCC[C@H](CBr)CC1
",3.5977,0.441514933144,2.9602922028807597
"Fc1ccc(C(F)(F)F)cc1C(F)F
",3.7821,0.605079048538,2.2113805856921385
"COc1ccc(C[NH+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(OC)c1
",3.24032,0.58922092962,4.221261146041056
"CCOc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1
",4.299,0.506537078095,3.3097213495225697
"CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
",1.6053,0.327330428556,4.603174063195303
"Cc1nn(C)cc1C(=O)N1CCC[C@@H](c2[nH]c3ccccc3c2-c2ccncc2)C1
",4.29162,0.535794266097,2.9878036288564886
"Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
",3.65162,0.358830973308,2.629895822682613
"O=C(c1cc(-c2ccccc2)on1)N1CCO[C@@H](c2ccc(F)cc2)C1
",3.6944,0.701369078329,2.599576689937676
"C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
",3.4956,0.811207664658,3.0078403444301336
"COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1C(=O)[O-]
",1.813,0.7116760312279999,2.6103091522904567
"Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/C2=c3ccccc3=[NH+]C2)c1
",-0.31116,0.502996305734,3.119220067732127
"CC(C)N(C(=O)c1ccc(-n2cnc3ccccc32)cc1)C1CCC1
",4.4286,0.677864133055,2.184954378105136
"CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCO1
",3.5622,0.82219576999,2.7249517334436644
"NC(=O)c1cc(NC(=O)C(=O)NCc2cccc(Br)c2)ccc1F
",1.942,0.695189964501,1.9840565802137924
"C[C@@H]1CN/C(=N/c2ccc(F)cc2I)SC1
",3.3903,0.770159263939,4.006697700113843
"Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2
",4.72972,0.473623758712,3.319185774952412
"C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)cc1
",0.6659999999999999,0.747837319676,3.898168642801513
"CSc1cccc(NC(=O)NCCCS(=O)(=O)c2ccccc2)c1
",3.394,0.571689589015,1.9991662881529135
"CCCn1ccnc1C[C@@H]([NH3+])CSc1ccc(Br)cc1
",3.0009,0.7683361290299999,3.4546625910071525
"C[C@@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(OCC#N)cc1
",0.49928,0.843767119279,3.83769888595687
"CCn1cc(/C=C2\Oc3cc(OCC(=O)OC)cc(C)c3C2=O)c2ccccc21
",4.13762,0.464599898298,2.571764921521225
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1ccc(OC)cc1
",1.621,0.774611063092,3.2639092461472288
"CC1(C)CCC[C@@H]1[NH2+]Cc1cc(C(=O)[O-])cs1
",0.7537,0.875248259632,4.7807421568515664
"COc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3o2)cc1
",4.1999,0.501125836416,2.4058945599742483
"CCc1nn(C)cc1C(=O)N1CCCN(CC(F)(F)F)CC1
",1.6927,0.8584161611319999,2.545532587955988
"CO[C@@H](CNS(=O)(=O)c1ccccc1F)c1ccccc1
",2.4917,0.890812388273,2.4352403028247998
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@@H](C)c1cccc(Br)c1
",4.5905,0.762116540872,3.106558181456954
"CCN(CC(=O)NC(C)(C)C)C(=O)Cc1csc(-c2ccc(Cl)s2)n1
",3.8307,0.777360276548,2.5634571185295822
"CC[NH2+][C@@H]1[C@@H](OC)CCC1(C)C
",0.7733,0.679518799535,4.851380125635064
"COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",3.2752,0.548805265864,2.0407912430970843
"Cc1cc(S(N)(=O)=O)sc1C(=O)N1CCC(CCc2ccccc2)CC1
",3.18892,0.8359979755060001,2.2812714283466957
"COc1ccc(OCC(=O)N[C@H](c2ccccc2)c2cccs2)cc1
",4.0413,0.6719653485879999,2.2578489330180247
"Cc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)CC2)c1C
",3.79764,0.7224758925679999,2.6596320487124943
"CC/C=C/COC(=O)c1ccc(Cl)cc1OC
",3.4716,0.583234844301,2.1178583985345014
"CCCc1cc(NC(=O)C(=O)N2CCOC(C)(C)C2)n(C)n1
",0.9485,0.855871358685,2.8321456648790644
"Cc1ccc(Cc2nc(C(=O)NCCc3nnc4n3CCC4)cs2)cc1
",2.55252,0.725240053997,2.410500542095241
"CCC(CC)n1nc(C)cc1NC(=O)c1cnc[nH]c1=O
",1.88822,0.8841459910430001,2.725031949344638
"Cc1ccc(NCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1Cl
",4.22732,0.704773709122,1.9646632922805625
"CCN(Cc1ccccn1)C[C@@H]([NH3+])C1CC1
",0.924,0.7861852246950001,3.4368146231907675
"Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1
",2.17252,0.794539199525,2.0399874862400718
"Cc1nc(CNC(=O)C(=O)Nc2nnc(C(C)(C)C)s2)sc1C
",2.16384,0.8271109982960001,2.667028110442816
"COC[C@@H](C)N1CC[NH+](Cc2cc3cc(F)ccc3o2)CC1
",1.3073,0.913380070894,4.108050603930291
"C[C@@H](C(=O)Nc1ccccc1N)[NH+](C)[C@@H]1CCSC1
",0.616,0.7217379732520001,4.339393837177457
"Cc1noc([C@@H](C)SCc2nc(C3CC3)no2)n1
",2.63282,0.81992020155,3.3469284516624054
"CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2
",3.7192,0.776935329928,3.2388523173327637
"COc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1
",3.1377,0.757859756442,2.885683947824994
"COc1nccnc1N1CCC2(CC1)c1[nH+]c[nH]c1CCN2CC(C)C
",1.6372,0.908255042653,4.224605175767634
"C[NH+](C)[C@H](CNC(=O)[C@@H]1CCCN1c1ncccn1)c1cccs1
",0.5089,0.816067576637,3.9779980195550335
"CC[C@@H]([NH2+]C)c1ccn(Cc2cc(Br)ccc2F)c1
",3.0823,0.861528408262,3.86414969223778
"CC[NH+](Cc1nnc(-c2ccccc2F)o1)[C@H](C)c1cccc(OC)c1
",3.0503,0.698841141601,3.7471759668925495
"O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccco1
",3.0559,0.667526385392,2.318529930462109
"C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O
",-0.4284,0.637925060458,3.354694351133067
"COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(C)cc2O)cc1
",2.84792,0.518149801521,3.2221686982572786
"C/C(=C/C(=O)NC[C@@]1(O)CCSC1)c1ccccc1Cl
",2.7275,0.836515755221,3.2770345256514557
"COc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1
",3.2633,0.7754484600939999,2.7757045817332635
"C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC
",2.42154,0.472014974233,3.566004018117805
"Cc1nc(SC[C@@H]2CCCN(S(C)(=O)=O)C2)c2ccccc2n1
",2.70192,0.623106605944,2.8640800036565057
"CO[C@H]1CC[C@H]2OCCN(Cc3cccc(OCc4ccccn4)c3)[C@@H]2C1
",3.4289,0.765438760156,3.3644388344459712
"COc1cccc2c1NC(=O)/C2=N\NC(=O)Cc1ccccc1
",1.7103,0.850473262182,2.32790271003677
"CCC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1C
",3.47222,0.863621738274,1.7176910701167127
"Cc1noc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)n1
",1.10702,0.901412100431,2.0617528613779683
"CS(=O)(=O)Nc1ccc(NC(=O)CCOc2cccc3ccccc23)cc1Cl
",4.2723,0.575131597302,2.000578528109596
"CCc1ccc2oc(-c3ccccc3)c(OCC(=O)[O-])c(=O)c2c1
",2.1511,0.7210899779629999,2.482419455573728
"C[C@@H]1CCN(C(=O)COc2cccc(NC(=O)c3ccco3)c2)C[C@@H]1O
",2.14,0.857397528542,2.915909023025605
"C[C@H](Sc1nncs1)C(=O)N[C@@H]1CCCc2ccccc21
",3.2125,0.865909256238,3.0732072240667074
"CCC[C@H]1SCCN1C(=O)c1ccc(Br)cc1O
",3.4699,0.90250124825,3.0379661892189667
"CC(C)C(=O)Nc1ccc(NC(=O)CCc2nc3ncccc3[nH]2)cc1
",3.1237,0.626744172877,2.1490234603576326
"[NH3+]CCCc1ccc(C2CC2)cc1
",1.7385,0.7289633377079999,2.577976964146041
"CO[C@H](CNC(=O)N[C@H](C)C(C)C)c1ccc(F)cc1
",2.8569,0.836410713541,2.8908811224391755
"CSCn1nc2ccccc2n1
",1.7518,0.708614755656,2.6497112317375078
"CCOc1ccc(-c2nnc([S-])n2-c2ccc(Cl)c(C(=O)[O-])c2)cc1
",2.2557,0.639470025788,2.9848617856271917
"CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cc[nH]n1
",1.2006,0.8366480885340001,3.9787335114523965
"CCc1cccc(C)c1NC(=O)CSc1nc(=O)[nH]c(C)c1C#N
",2.55162,0.641273354505,2.4884971396543545
"Cc1ccccc1-n1c(C)nnc1SCC(=O)NC1CC1
",2.25484,0.862628776603,2.0331745200410367
"Cc1nc(CN2CCN(C(=O)c3c(O)cccc3O)CC2)n[nH]1
",0.48232,0.7758623182850001,2.5397210747489822
"Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccnc2)c2ccccc21
",3.39742,0.683278832947,2.6678800386589447
"Cn1ncc2c(N3CCC[C@H]3C(=O)N3CCSCC3)ncnc21
",0.9075,0.8264838010600001,3.130824933445432
"CC1(C)CCC[C@@H]1[C@H](O)C(=O)[O-]
",-0.0765,0.651132932152,4.2334300480916385
"C[C@H](NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1
",2.2323,0.716384421785,2.556272893023351
"O=C([O-])c1ccc(N2C(=O)C[C@H](Nc3ccccc3[N+](=O)[O-])C2=O)cc1
",0.7023,0.482852773117,2.97030756038302
"Cc1ccc(-n2nc(C)cc2NC(=O)CO[C@H]2CCC[C@H](C)C2)nn1
",2.81294,0.896661590598,3.2620936668719067
"c1ccc(Nc2cc(-c3ccccn3)nc(-c3ccccc3)n2)cc1
",4.9492,0.552410970821,1.9187730823304892
"C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O
",4.71924,0.313416629347,3.3112187542870086
"CC1(C)Cc2cccc(OCC(=O)NC[C@@](C)(O)c3ccc(F)cc3)c2O1
",2.9419,0.809573429155,2.893741032757381
"Cc1cc(NC(=O)[C@H]2CC[NH2+][C@@H]2C)n[nH]1
",-0.37158,0.644090678133,4.493394416547625
"CCCNC(=O)[C@@H]1CCCN(c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])C1
",2.4756,0.5613750673610001,2.5890587624871118
"C[C@@H]1CN(C[C@H]2CCS(=O)(=O)C2)C(=O)NC1=O
",-0.391,0.759705062147,3.675031797405573
"CN1CCCN(C(=O)CN2C[C@@H](c3ccccc3)CC2=O)CC12CC[NH2+]CC2
",0.2626,0.831637522576,4.288333344621038
"CC1=NN(c2ccccc2)C(=O)[C@]1(C)NS(=O)(=O)c1ccc(F)c2ccccc12
",3.4386,0.699431436059,3.108073975346568
"O=C1N(Cc2ccc(Cl)cc2Cl)C[C@@H]2C[NH2+]CCN12
",1.1766,0.886125696865,3.925164834956696
"CN1c2ccc(C(=O)Nc3cccc(F)c3)cc2-c2ccccc2S1(=O)=O
",3.8835,0.7076214867139999,2.201473330259073
"O=C(N/N=C/c1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc2c(c1)OCO2
",-0.1324,0.460916476365,2.5139725248066966
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",4.25066,0.439543010222,2.6036244600886183
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",5.06982,0.379879456387,2.473732207427579
"CS(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCCc3ccccc32)C1
",1.6171,0.769389914944,2.6480990884495483
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O
",1.1558,0.773013484488,2.7163886011658533
"CC(C)c1ccc(NC(=O)/C(N)=N\O)cc1
",1.4949,0.308795998793,2.1721631444002103
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",4.08138,0.623270660221,3.2021652961069904
"Cc1[nH]c2cccc([N+](=O)[O-])c2c1C
",2.69294,0.552347791924,2.2834967800241213
"Cc1ccc(CNc2cc(C)c(N)c[nH+]2)cn1
",1.70684,0.8483032835169999,3.4745425433790182
"Cc1ccc(C)c(NC(=O)C(=O)NCc2ncnn2C)c1
",0.68684,0.827069471072,2.2012844692385354
"NC(=O)Nc1ccc(CNC(=O)Cc2ccc(OC(F)F)cc2)cc1
",2.6375,0.7148229732600001,1.915509477934885
"CCn1c(C)nnc1Sc1ncnc2sc(C)cc12
",3.07074,0.6858351647900001,2.7148233024988753
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",1.3162200000000002,0.7732408848700001,2.772911406536865
"O=C([O-])CC1(NC(=O)c2cc([N+](=O)[O-])ccc2F)CCC1
",0.5264,0.640906584631,2.8024548841684336
"COc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CCCC3)c(Cl)cc2Cl)c([N+](=O)[O-])c1
",4.3834,0.421181566168,2.316399631204208
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",4.01944,0.661729725388,2.9927756508923604
"CCNC(=O)[C@@H](C)N(c1ccc(C[NH3+])cc1)C1CC1
",0.9219,0.812679319105,3.5179108901835217
"C[C@H](CCCO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
",1.6875,0.590775525169,2.7036426689232784
"CC(C)(C)CC(=O)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12
",5.1989,0.639861929187,2.145191192607252
"Cc1[nH]ncc1C(=O)N1C[C@H](CCN2CCCC2=O)c2ccccc21
",2.4746200000000003,0.9302483394299998,3.0704254609421544
"CCO[C@@H]1C[C@@H](NC(=O)N[C@H]2c3ccccc3C[C@H]2O)C12CCC2
",2.2916,0.794555700008,4.250717871863321
"CC1([NH+]2CCCCC2)CC[NH2+]CC1
",-0.8289,0.555704862865,5.754155944340808
"C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
",4.2708,0.6680618849350001,3.7963476157232416
"C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1Cl
",2.6122,0.836334201973,2.4487118917553445
"NC(=O)CC1CCN(C(=O)CCc2ccccc2Cl)CC1
",2.3866,0.907916549946,1.9927273231701081
"Cc1ccc(C(=O)NCCCC(N)=O)c(C)c1
",1.29874,0.76217636448,1.741365912944234
"CC12C(=O)c3ccccc3NC(=O)[C@@H]1[C@H]2C(=O)NCCOC[C@H]1CCCO1
",1.3855,0.744014797504,3.8304662475620193
"Cc1ccc(N2C(=O)N=C([O-])[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@H]3c3ccccc3)C2=O)cc1
",3.54882,0.417305892794,4.171679216381751
"Cc1ccc(OCC(=O)N[C@H](C)C(=O)[O-])c(Br)c1
",0.39092,0.8711255819949999,2.84726657383435
"CCOc1ccc(S(=O)(=O)NC(C)C)cc1
",1.7719999999999998,0.863442665468,1.6495030370656851
"CCc1ccc(C[C@H]([NH2+]C)[C@@H]2CC[C@H](C)C2)nc1
",2.1845,0.851539156901,4.171527450183573
"CC(=O)N1CCc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc21
",1.1214,0.780398296908,3.24948827647952
"COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N=C(N)N3C)o2)cc1
",1.8608,0.687470010819,2.5779021495698107
"Cc1nnc2ccc(NCc3cccc(NC(=O)C4CCCC4)c3)nn12
",3.17352,0.727673279225,2.2778944692207457
"CS(=O)(=O)OC[C@@H]1CCCCO1
",0.5317,0.627074775735,2.7538684085509715
"C=C(C)C(=O)OCC[C@@H](C(C)=O)C(=O)[O-]
",-0.5491,0.34924096356,3.5749661492374454
"COc1ccc(C(=O)Nc2c(C#N)cnn2C)cc1O
",1.2582799999999998,0.8858651562200001,2.2691401310557726
"O=C([O-])c1cc(SC[C@H]2CCOC2)ccn1
",0.5737,0.731447705432,3.5664562285419388
"N#Cc1cccc(CN2CCN(c3ccccc3Cl)CC2)c1
",3.5338800000000004,0.8480673340199999,1.8374822514175264
"C=C(CC)C[NH+]1CCC[C@H]1[C@@H]1CCCC1=O
",1.3691,0.720527027419,5.214816155648586
"O=C(NCc1ccco1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
",2.2257,0.665265585893,2.3066119094730317
"CCOC(=O)C1(N)CC[NH+](CCc2ccccc2)CC1
",0.1684,0.7736893530519999,3.5265263217072285
"O=C(CSc1ccc(F)c(F)c1)Nc1ccnn1Cc1ccc(Cl)cc1Cl
",5.2472,0.5262923278530001,2.300832237141666
"CCCc1cc(NC(=O)C(=O)N2C[C@H](c3ccc(F)cc3)C[C@H]2C)n(C)n1
",2.8548,0.833310470684,3.3893418529883217
"Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccccc1F
",2.68522,0.745953892059,2.174165521890929
"C[NH2+][C@@H](CSc1ccc(F)cc1)c1cc(Br)ccc1F
",3.7539,0.7812860718960001,3.4243353498272797
"CC[C@@H](CSC)N(C)C(=O)C1C[C@@H](C)O[C@H](C)C1
",2.79,0.7665156480099999,3.975593683215248
"C[C@H]1CCCC[C@H]1N(C)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",3.4155,0.910913756395,3.5167802773408408
"O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](n2cc[nH+]c2)C1
",1.3057,0.8490177516940001,3.9909612840336384
"COC[C@](C)(NC(=O)[C@H](C)c1cccc(F)c1)c1ccccc1
",3.6072,0.8618049516700002,2.990792760277982
"C[C@H]1CCCN(C(=O)CSc2ncc3ccccn23)C1
",2.6849,0.81194808783,2.8089464525176933
"O=C(NCC1(c2ccncc2)CC1)[C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1
",2.7764,0.87133430009,3.4323854581701636
"CS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)nc2)cn1
",1.7147,0.8711743093340001,2.2449261138008687
"COc1ccc(-n2cnnc2SCC(=O)N(C)[C@H]2CCC[C@@H](C)C2)cc1
",3.4051,0.710861881328,3.082794470011052
"[NH3+][C@@H](CCCc1cc(F)cc(Br)c1)c1ccccc1
",3.8941,0.836114803153,3.0722879118797732
"O=C(NC1CC[NH+](CC2(O)CCCCC2)CC1)c1ccc2nnnn2c1
",-0.4034,0.7157927716979999,3.7622695704353197
"COCc1nc2cc(NC(=O)c3ccc(SC)cc3)ccc2o1
",3.9484,0.694052859469,2.129095017729078
"O=C(c1ccc2cc[nH]c2c1)N1CC(c2nc(-c3ccccc3)no2)C1
",3.4575,0.604292811626,2.27076005626528
"CC1(C)CCC[C@@H]1Nc1ccc(N)cc1
",3.2594,0.713713487076,2.785068057855144
"CN(C)C(=O)C[NH+]1CCC(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC1
",0.8077,0.8291194602040001,3.7862399639314686
"CC(C)[NH+]1CCC[C@H](NCCC(=O)NC2CC2)CC1
",0.0905,0.65654344145,4.22573904077061
"CCOc1ccccc1CNc1n[nH]c2nc(C)cc(C(F)(F)F)c12
",4.29592,0.690628485855,2.5296694779348834
"C[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccc(-n2ccnc2)cc1
",3.6713,0.725806505008,3.3269121579418983
"Cc1nc2c(Cl)cccc2c2c1C[C@H](C)S2
",4.23332,0.665177757111,3.155408469344615
"C[C@H](CC#N)N(C)C(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]
",-1.34062,0.783200346277,5.21343175449745
"CN(CC(C)(C)O)C(=O)CCCNC(=O)C1CC1
",0.5221,0.665483578956,2.3398272099526345
"CCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1
",0.3433,0.812641635716,2.9516476975307513
"O=C([O-])CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1
",2.6526,0.5318175479330001,2.272158601906096
"CCOCCC(=O)Nc1ccccc1Oc1ccccc1
",3.844,0.7613533427060001,1.6770292446440251
"COc1ccc([C@@H](CNc2ccc([N+](=O)[O-])c3cnccc23)N2CCOCC2)cc1
",3.637,0.459176528457,2.847187183233147
"CC[C@H]1CCCCCN1C(=O)c1cccc(OC)c1F
",3.6291,0.82338592567,2.4654891959811263
"Cc1ccc([C@H](O)CNC(=O)c2nc3ccccc3s2)o1
",2.66112,0.773732765808,2.7698282298130668
"O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1cccc2ccccc12
",4.7563,0.453168009326,2.2256669454434626
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",2.6628,0.8022119607179999,3.2762721555425096
"Cc1c(C(=O)N[C@H]2CCC[C@@H]2C)cnn1C(C)C
",2.69082,0.891096379879,3.0534134584295005
"COc1ccccc1/C(C)=C/C(=O)O[C@H](C)[C@@H]1CCOC1
",3.0667,0.61003189633,3.2683043407871644
"CNC(=O)c1ccc(NC(=O)N(C)[C@H](C)c2cccc(O)c2)c(Cl)c1
",3.6301,0.757157885147,2.6012843975937368
"C=CCN(CC=C)c1nc2[n-]c(C)nc3nc4c(c(c1C#N)c32)CC(=O)N4c1ccc(F)c(F)c1
",3.9927,0.379102685975,3.9681983642022014
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",1.8144,0.8881015949879999,4.601533367898568
"CCn1c(C2CCN(Cc3[nH+]ccn3CCOC)CC2)n[nH]c1=O
",0.2329,0.8045226649930001,3.536735814023463
"CC[C@H](C[NH2+]C)c1cccc(F)c1
",1.5125,0.7335908806039999,3.6305389747743386
"CC(=O)c1ccc(C(=O)NCc2ccc(OC3CCCCC3)cc2)cc1
",4.5307,0.7439019347720001,1.8248996433098164
"CCc1nn(C)c(C[C@]2([NH3+])CCCCC2(C)C)c1Cl
",2.7593,0.906342959801,3.9211067655750975
"O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]C[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
",3.4262,0.8405480310690001,4.3372810862969615
"NC(=O)NCCc1cccnc1
",0.2924,0.691449816629,1.8548650908196027
"CC(C)[NH+]1CCC(CN2CCc3[nH]c[nH+]c3[C@@H]2c2[nH+]ccn2C)CC1
",-0.3678,0.80921862384,5.908261999403693
"C[C@H](CCCO)NC(=O)CCc1ccccc1Cl
",2.5498,0.7976999137559999,2.3312308046035817
"Cc1cccc(OCC(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)c1
",0.34602,0.770067905207,2.6855880362008846
"O=C([O-])C[C@@H]1C(=O)NC(=S)N1c1ccccc1
",-0.5837,0.755334890036,3.3710917476862647
"CCN(CCC#N)c1nc2cc(N)ccc2o1
",2.14998,0.816752515583,2.7100646587636334
"C[C@@H](C[NH+](C)CC(=O)NCc1ccccn1)c1ccccc1
",1.0162,0.812657152255,3.615693446139258
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N1CCC[C@@H]1Cc1ccccc1
",1.1919,0.893203176839,3.948352175956945
"O=C1CCCCN1CN1CCCC[C@H]1c1[nH]cc[nH+]1
",1.3258,0.904039818727,4.084236080377941
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",4.48804,0.471683885349,1.9999026546513503
"CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCOC[C@H]2C2CC2)CC1
",0.1561,0.770106149091,2.928947944998404
"CC[C@@H](O)CC[C@H]([NH3+])C(=O)[O-]
",-2.1021,0.513634545202,4.891189656018961
"Cc1cccc(CNC(=O)c2nn(C)c3c2CN(C(=O)COc2cccc(C)c2)CC3)c1
",2.9306400000000004,0.644097890164,2.3564237880425978
"C[C@@H]1[C@@H]([NH2+]CCc2cccc(C(N)=O)c2)CC(=O)N1Cc1ccccc1
",1.081,0.792366965221,3.671194262110843
"CCC(CC)N1C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]1[C@@H](C)CC
",2.9628,0.8395806096430001,3.850716428937553
"Cc1ccc(CNC(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cc1
",1.53152,0.826943976637,3.0608909924481247
"O=C(CCCCO)NC12CC3CC(CC(C3)C1)C2
",2.234,0.738018075351,3.509912355072556
"Cc1n[nH]c(C)c1NC(=O)c1cnn(C)c1C
",1.32076,0.830165554632,2.3762632373589514
"Cc1cc(C)n(CC(=O)NNC(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)n1
",2.0398400000000003,0.7314558938600001,3.147996929524746
"C[C@H](NC(=O)C[C@H](O)c1ccccc1)c1nc(C2CCCCC2)no1
",3.4182,0.821767396158,3.0600383580961763
"CC[C@H](NC(=O)[C@H](O)c1ccccc1)c1cc(F)ccc1F
",3.2657,0.875796570927,2.76981205539885
"N[C@H](c1ccc2[nH]c(=O)oc2c1)C(F)(F)C(F)F
",2.0213,0.836972790701,3.5307675353728123
"Cc1cc(C)c(NC(=O)CCC(=O)[O-])cc1C
",1.08046,0.858409478155,2.3486727356867085
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2c[nH]c(=O)cc2C)C1
",1.73472,0.8669255012200001,3.1201068637443083
"CC[C@@H](C)NC(=O)c1snc(C(=O)NC(C)C)c1N
",1.3918,0.7688786895280001,2.8868335529054154
"C/C(=C/c1ccc(Cl)cc1)C(=O)NN1CCCCC1
",3.2604,0.846871921965,2.3387130460886194
"Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1
",0.65492,0.795823442792,2.984826061738122
"O=C(CCCl)NC[C@@H]1OCCc2ccccc21
",2.0455,0.838293457325,2.7526170624930386
"C[C@@H](C(=O)N[C@H](C)c1ccccc1)n1c2ccccc2c2cn[nH]c(=O)c21
",3.3162,0.575435279999,3.0806007460952163
"O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc2ccccc2oc1=O
",3.3389,0.488871621297,2.2905926752928263
"CCC[C@]1(CO)CCCN(C(=O)c2nnc3n2CCCCC3)C1
",2.0193,0.925651822818,3.272023263473613
"C[C@@H]1CN(S(=O)(=O)NCCNS(C)(=O)=O)C[C@@H](C)O1
",-1.5208,0.613626979691,3.3016965269825107
"O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1
",4.6136,0.453031321473,2.3709458816490687
"CCOC(=O)C1(C)CCN(C(=O)[C@H](C)CCc2ccccc2F)CC1
",3.5862,0.719298260086,2.8527181866946627
"COc1cc(C)ccc1OC(=O)c1csc(-c2cccs2)n1
",4.40782,0.502355309177,2.1388530275164257
"C[C@@H]1CCCN(C(=O)c2cc(-c3ccco3)nc3c(C(N)=O)ncn23)C1
",1.9603,0.778716850704,3.1438550136054726
"CCC[NH2+][C@@H]1c2cc(F)c(F)cc2[S@@](=O)[C@H](C)[C@@H]1C
",2.1251,0.911433728936,5.2770237006594565
"CC[NH2+][C@H](c1cc(C)c(C)cc1C)[C@H]1C[NH+](C)CCN1C
",0.06496,0.827932169103,5.294271624619065
"COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1ccccc1F
",2.559,0.910248495271,1.8349945622287334
"CC[C@]1(C)NC(=O)N(CCC[NH3+])C1=O
",-0.6611,0.616364529857,3.7409728458006857
"CN(C)c1nc(N)n(CCO)c(=O)n1
",-1.7212,0.637412942394,2.8087146813262334
"O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccc(F)cc1)C1CC1
",3.1317,0.6194762209920001,2.215961440415004
"O=C(NC[C@H](CCO)c1ccccc1)N[C@H]1CC[NH+](C2CCCC2)C1
",1.0516,0.604410311425,4.360501002883643
"COc1cc(Cl)c(C[NH+]2CC[C@@H]3OCCC[C@@H]3C2)cc1Cl
",2.5858,0.917750041728,4.521454377655502
"CC(C)C(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
",4.2818,0.451138784321,2.492838145946393
"COc1ccc([C@H]2CC[NH+](Cc3nc(Cc4ccccc4C)no3)C2)cc1
",2.54982,0.728956336237,3.8886609415959184
"CC1=C(C)C[C@@H](C(=O)NCC(=O)c2ccccc2)[C@H](C(=O)[O-])C1
",1.098,0.6596743277329999,3.3728373344538074
"CCC(CC)Oc1ccccc1C[C@H]([NH3+])CC
",2.817,0.771139864192,3.3722436298466585
"O=C(COc1ccccc1)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
",-0.5689,0.793975369592,2.6091438595122955
"CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1
",5.0014,0.587918766778,1.8942418459539037
"COc1ccc(-c2cc(C(F)(F)F)ccc2OC)cc1O
",4.0952,0.892349210585,1.9149205435090924
"COC(=O)Cc1n[nH]c(/N=C(\[O-])C/C=C/c2ccc(C)cc2)n1
",1.3224200000000002,0.497451053502,3.282601311435372
"CC(C)CC[NH+]1CCN(C(=O)Nc2ccccc2S[C@H](C)CC#N)CC1
",2.85938,0.7152516219949999,4.083038988201777
"Cc1cc(NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2)no1
",3.18752,0.781346613855,2.6418529816832006
"CC1CCC(OC[C@@H](O)C[NH2+][C@H]2CCCC2(C)C)CC1
",2.0847,0.7876174847509999,4.348420499728554
"CCc1cccc(C)c1NC(=O)CN1c2ccccc2OC[C@H]1C
",3.78342,0.902457720443,2.6185157391627705
"CSCC(=O)NNC(=O)c1cc2ccc(Cl)cc2[nH]1
",1.9453,0.7624399824429999,2.2876608448307567
"C[C@@H](CNc1ccccc1)NC(=O)c1ccc2c(c1)CCC(=O)N2C
",2.826,0.875861837772,2.5586821510830013
"CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccccc2Br)c1
",3.8478,0.639511019893,2.1825798013139717
"COc1cccc(OC)c1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1
",2.9957,0.7548839150769999,2.3506290587411183
"Cn1cccc1CN(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1
",3.4554,0.6779832217499999,2.933631548237268
"COc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3C)cc1OC
",3.2101,0.901540700245,2.0443040290086234
"CC(C)NC(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",2.6251,0.541280211279,2.510177678484336
"Cc1ncccc1C(=O)N1CCCC[C@@H]1C[C@@H](C)O
",2.15562,0.910932708502,3.0111335255311324
"CN1CC(=O)N2CCN(C/C=C/c3ccc(F)cc3)C[C@H]2C1=O
",0.8237,0.8423897684909999,2.9448882876801736
"COCc1ccccc1C(=O)Nc1cccc(F)c1F
",3.3635,0.912536942202,1.8155883228639649
"CC1(C)C(C[NH2+]Cc2ccc(Cl)c(F)c2)C1(C)C
",3.2247,0.851764244662,3.536211498005008
"Cc1ccccc1Cc1nc(CS(=O)(=O)c2nccn2C)no1
",1.67622,0.711523705785,2.63479089723419
"COc1ccc(O)c(C(=O)Nc2cccc(OCc3ccccn3)c2)c1
",3.6271,0.691174113774,1.900780258694429
"CC[C@H]1CN(C(=O)[C@H]2CCC[NH2+][C@@H]2C)CCO1
",-0.0143,0.760158728847,4.494539069833119
"C[C@H]1CCC[C@@H](NC(=O)CN2CC[NH+](Cc3cccc4cn[nH]c34)CC2)C1
",0.9583,0.745193266702,4.207813035072062
"COC[C@@](C)(NC(=O)c1csc(-c2cnccn2)n1)c1ccccc1
",2.8917,0.7304691817640001,3.0430004609421544
"CCOCCOc1ccccc1C(C)=O
",2.3045,0.532118546448,1.6997122396830378
"Cc1cc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1Br
",4.86524,0.3816659843,2.472480447788444
"C#CCN(CC(=O)[O-])C(=O)Nc1cc(Br)ccc1C
",0.97452,0.851278730936,2.941881522710037
"O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
",1.6982,0.612627418498,3.0676800214294326
"C#Cc1cccc(NC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c1
",3.7453,0.655490872027,2.154381254497132
"O=C(Cn1cnc2c(nnn2Cc2cccc(Cl)c2)c1=O)Nc1ccc(F)cc1
",2.4675,0.542688841677,2.2371959687872116
"CC1(C)CCC[C@@H]1[NH2+][C@@H]1CCCC1(C)C
",2.7072,0.718222492516,4.7472882519804855
"C[NH2+][C@@H](C(C)C)[C@@H](c1ccccc1)c1ccccc1C
",3.34472,0.8404224042980001,3.441321873354928
"COCCN(Cc1ccccn1)C(=O)N[C@H]1CCCC[C@@H]1C
",2.8183,0.8731848057070001,2.9351571824029925
"C[C@H](C#N)C[NH+](C)CCC1OCCCO1
",-0.18612,0.711007452175,4.884924086877295
"O=C(COc1ccc(Br)cc1)Nc1ccc(Br)cn1
",3.6241,0.8512522507889999,1.8256694563450304
"O=C(Nc1ccc2ncsc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
",4.2956,0.483196898413,2.2308098574485515
"CCC(CC)(C(=O)NCCN1C(=O)CSC1=O)c1ccccc1
",2.556,0.8303788607870001,2.6573046768199866
"COc1cccc([S@@](=O)CCC(=O)Nc2cc(F)cc(F)c2)c1
",3.1098,0.868469334891,2.7476966900470394
"O=C(NCCCN1CCCc2ccccc21)c1[nH]nc2c1CCCCC2
",3.2513,0.630982954804,2.5656394794736506
"Cc1noc([C@@H](C)N2CCN(C(=O)Cc3ccccc3)CC2)n1
",1.82592,0.867180446021,2.574827459277808
"CC[C@@H](C(=O)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccccc1
",4.6195,0.624043520813,2.411051773719546
"CS[C@@H]1CC[C@H](NC(=O)COc2ccc(C(C)=O)cc2)C1
",2.6683,0.817823353307,2.9050235063673484
"CC(C)c1nnc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)s1
",3.5099,0.7370534980879999,2.6992784208162703
"C[N+]12CCc3c([nH]c4ccccc34)[C@H]1[C@@H]1CC(Cl)=CC[C@@H]1C2
",4.3742,0.665585504001,4.437285430498168
"CS[C@@H]1CCC[C@@H](Nc2cncc(-n3ccnc3C)n2)C1
",3.05682,0.929593849681,3.634480364041488
"O=C(Nc1ccc2c(c1)OCO2)N(CC1CCCCC1)C1CC1
",3.9919,0.88137473588,2.2174063631001264
"CC(C)CN(C[C@H](O)c1ccccc1)C(=O)Nc1cccnc1Cl
",3.9585,0.750545780996,2.6430123387440503
"C[C@H]1C[NH+](Cc2ccc(C[NH2+]C(C)(C)C)cn2)C[C@@H]1C
",0.6142,0.846318001417,5.3380864837445365
"C[C@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccc(Cl)cc2Cl)C1
",2.2939,0.8685083564899999,4.370909443968499
"Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-]
",4.60582,0.506541790094,3.7090721370488255
"CCCS(=O)(=O)N1CCCc2ccc(NC(=O)Cc3ccc(F)cc3)cc21
",3.4993,0.802501748536,2.193896204753001
"O=C(N[C@H]1CCS(=O)(=O)C1)N1c2ccccc2Sc2ccccc21
",3.1860000000000004,0.83574772494,2.8788944033374713
"CC[C@H]1C[NH+](Cc2cccc(C)n2)[C@H](C)CCN1
",0.93532,0.8457001227259999,4.690921115341944
"O=C(N[C@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1cccs1
",1.7817,0.911210888675,3.1663784233838435
"CC(C)NC(=O)CCCC(=O)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1
",1.2265,0.729581009292,2.610925032757379
"COc1cccc(CN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)c1
",3.1781,0.770923533052,2.5079062168635247
"O=C(CCc1ccccc1F)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)CC1
",3.5762,0.742482888336,3.742976765517452
"O=C(Nc1ccccn1)N1CCC[C@H]1Cc1cccc(F)c1
",3.4597,0.922831036484,2.5061350819522694
"CCN(C(=O)CCNC(=O)OC)c1ccc(C#N)c(Cl)c1
",2.31068,0.905836101014,2.3432330941163797
"NC(=O)c1cnn(-c2ccncc2)c1N
",-0.0516,0.735301928795,2.2797605913313905
"Cc1cc(C(=O)Nc2nc(C(C)C)cs2)c(C)n1C1CC1
",4.2720400000000005,0.879056973595,2.351188559703425
"CC(C)(C)c1n[nH]c(C(=O)NCc2c[nH]cn2)n1
",0.7553,0.758602621397,3.1460271182996067
"CC(=O)NCC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCO[C@H](C)C1
",1.4932,0.802281100634,3.1550458831797874
"COc1ccc([C@H](C)NC(=O)N(C)[C@H](C)c2ccc(C)cc2)c(OC)c1
",4.47582,0.794303175896,2.7781230577537244
"CCCS(=O)(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1
",1.3464,0.7312813532889999,2.29917528919712
"COCC[NH+]1CCC[C@H](NC(=O)N(C)C[C@H](C)O)C1
",-1.2977,0.595751824365,4.84437668299637
"COC(=O)[C@H](NC(=O)c1ccc2nncn2c1)c1ccc(C)cc1
",1.68182,0.744068276456,2.797426372646933
"C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)c(Cl)c1
",3.1318,0.851496975825,2.26356815406689
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)[O-]
",1.80034,0.8738557399299999,2.589372466586015
"O=C(Cn1nnc(-c2ccccc2)n1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",0.8885,0.775915587436,3.664897342439037
"CNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCCC3)c1
",2.5724,0.8134204044679999,2.1927986410940896
"COCc1cccc(C(=O)Nc2cc(C)nn2-c2ccc(C)nn2)c1
",2.67784,0.770745839432,2.2802763716045953
"O=c1[nH]c2ccccc2cc1C[NH2+][C@@H]1CC=CCC1
",1.7002,0.812227765987,3.7989904759823374
"COc1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc(OC)c1
",3.9038,0.8689264136499999,1.8549202165774317
"COc1ccc([C@@H](NC(=O)NCCc2nc3ccccc3[nH]2)C2CC2)cc1
",3.5645,0.585134982484,2.6312201570177347
"C[C@@H](NC(=O)NC1CCC([NH+]2CCCCC2)CC1)C1CCOCC1
",1.4807,0.7343636045290001,4.148149281502784
"O=C(COc1ccc([N+](=O)[O-])cc1)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1
",3.3798,0.194208185625,2.124615591714287
"CC(=O)Nc1ccc(NCC(=O)Nc2ccc(C)cc2Cl)c(Cl)c1
",4.31082,0.707987531784,1.906490845948058
"COc1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1
",2.6415,0.799750360146,2.6284269356006154
"C[NH+](C)CCC[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1
",-1.2409,0.533191250977,6.30614879165694
"CC(C)CNC(=[NH2+])[C@@H]1CSCCS1
",0.2382,0.540173764899,4.316519744005108
"O=[N+]([O-])c1cccc(C[NH2+][C@H]2CCN(c3c(F)cccc3F)C2)c1
",2.2153,0.67537110293,3.6023623454976135
"CC(C)OCC[NH+]1CCN(c2ccc(C(N)=O)nn2)CC1
",-1.2946,0.719597449196,3.8141818212144383
"O=C(Oc1ccc2oc3c(c2c1)CCCC3)c1ccc(-n2cnnn2)cc1
",3.5065,0.401341955592,2.4437613464534067
"COc1ccc(-c2nc3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n3n2)cc1
",2.4403,0.545768088862,2.2670828049948657
"C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)C1
",4.1214,0.448405472367,2.893135679544601
"C[C@H]1CCC[C@@H](Oc2ccc(F)cc2C=O)C1
",3.5957,0.730719897681,2.9536565883754733
"Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.14112,0.654753260954,3.1698400967981497
"Cc1cccnc1CC(=O)c1cc(Br)ccc1Cl
",4.231319999999998,0.759112927113,2.0980505029149903
"Cc1cccc(-c2cc(-c3cccc(C)c3)on2)c1
",4.62544,0.632392538885,1.855657614853188
"CC[C@]1(C)CCCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)C1
",2.94712,0.8653143756899999,2.9815488926608573
"O=[N+]([O-])c1c(-n2cnc3ccccc32)ncnc1-n1cnc2ccccc21
",3.0626,0.358663405985,2.5622067797542822
"CCCC(=O)Nc1cccc(CNC(=O)c2cnn(C(C)C)c2C)c1
",3.4410199999999995,0.792128390106,2.157214446878984
"CCS(=O)(=O)Nc1ccc2oc(C)c(C(C)=O)c2c1
",2.70542,0.8701173445550001,2.2911041471444267
"C[NH2+][C@@H]1[C@@H](Sc2ccc(Br)cc2)CCC1(C)C
",3.2916,0.889821020105,4.242332672663525
"C[C@@H](CNC(=S)Nc1ccccc1)c1ccccc1
",3.7767,0.802263525964,2.1047209654928256
"COCC[C@@]1(C)C(=N)NC(=O)N1CC1CC1
",1.19407,0.7469383547990001,3.815102351276635
"Cc1cc(N)nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1
",0.63742,0.620342137669,3.1550867999371484
"COc1cccc2cc(C(=O)N3CCC(Cn4cc[nH+]c4)CC3)c(=O)oc12
",1.9696,0.663340801646,3.1953454884652404
"Cc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C
",3.50084,0.7084513010469999,2.411787733684223
"Cc1cccc(NC(=O)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c1C
",0.42374,0.7241328968440001,3.7978750944909048
"CC[C@@H](C)NS(=O)(=O)c1ccc(CNC(C)=O)cc1
",1.3995,0.8375405254680001,2.2821076705524743
"CCOc1ncccc1C(=O)NCc1nnc2n1CCC2
",0.948,0.8979663431820001,2.3336002408609207
"C[C@](O)(CNC(=O)c1ccc(-n2ccnn2)cc1)c1ccc(F)cc1
",2.0439,0.7483221627910001,2.7749805259475733
"Cc1ncccc1NC(=O)N1CCN(c2ncccc2C#N)CC1
",2.0108,0.918523907861,2.2921692588395164
"O=C(NC[C@@H](c1ccc(Cl)cc1)n1cccn1)NC1CC1
",2.5875,0.889502920361,2.718415152889989
"COc1ccc(OC)c(N2C(=O)c3cnc4c(c(-c5ccc(Cl)cc5)nn4C)c3C2=O)c1
",4.1065,0.420184290042,2.486238665472857
"Cc1nc(C)c(CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)s1
",3.3963400000000004,0.825179082371,2.4305498612462166
"Cc1cc(C)nc(N2CCC(NC(=O)c3ccccc3F)CC2)n1
",2.63134,0.937832061336,2.054314704442508
"C=Cn1ncc(CN2CCN(C3CCCCC3)C(=O)C2)c1C
",2.26892,0.858308739342,2.791042038505438
"CC[NH+]1CCN(c2ccc(C(=O)N[C@@H](C)c3c(C)noc3C)cc2F)CC1
",1.64634,0.841239525821,3.892578571218918
"C[C@H]([NH2+][C@H]1CC(=O)N(C2CC2)C1)c1ccccc1Br
",1.8368,0.907526447716,4.036302756300364
"CN(c1ccc(OCc2ccon2)cc1)S(C)(=O)=O
",1.6494,0.8403841694349999,2.3943154166740084
"CNC(=O)NCC(=O)N1CC[NH+]2CCCC[C@H]2C1
",-1.805,0.578353240208,4.646839425739501
"CC[NH+]1CCC(CC[NH2+][C@H](C)c2nc3ccccc3n2C)CC1
",0.9026,0.828967766643,4.701825361375709
"Cc1ccc(C)c(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1
",1.57744,0.843505955543,2.0722711507965417
"O=C(Nc1cccc2cccnc12)C1(c2cc(-c3ccccc3)on2)CC1
",4.5601,0.556945595828,2.4465142773200075
"CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N1C(=O)CCCc2ccccc21
",0.4711,0.682867522719,3.752087538658945
"Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccc(F)cc4Cl)c3c2c1
",3.88232,0.525150382816,2.347619484105227
"C[C@@H](NC(=O)CCS(=O)(=O)C1CCCC1)c1cccc(N2CCCC2)c1
",3.2115,0.7790780831980001,2.7502818327322918
"Nc1nc(-c2cccc(C3CC3)c2)ncc1I
",3.2078,0.843558989165,2.334104081840556
"C[C@@H](NC(=O)NCCCn1cc[nH+]c1)c1ccc(C#N)cc1
",1.62438,0.801145433342,3.611771483051172
"[NH3+][C@]1(CO)CC[C@@H](N2CCO[C@H]3CCC[C@@H]32)C1
",-0.2348,0.7252044562729999,4.7526589583309296
"Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
",2.91174,0.612126231529,2.1075067601703807
"CC(=O)c1cccc(OCC[C@H]2CCCC2=O)c1
",3.0273,0.7417182872570001,2.540289537635257
"COc1ccc(CCNc2nc(S(=O)(=O)c3ccccc3)c(Cl)s2)cc1
",4.2925,0.605104248751,2.2871818803160515
"C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)N1c2ccccc2NC(=O)C1(C)C
",3.3735,0.6428888414230001,3.4560828288658687
"CCCc1nc(C(=O)N2CCNC(=O)[C@@H]2C)n[nH]1
",-0.2823,0.799241358909,3.289332035372812
"C[NH+]1CCN(c2ncnc(NC3CCCCC3)c2[N+](=O)[O-])CC1
",0.4641,0.631559014616,3.486974738008799
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(F)cc1
",2.9948,0.685785625794,1.632563249079384
"CCCNC(=O)CSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)n1
",4.0891199999999985,0.592590963135,2.193057925139854
"Cc1ccccc1C(C)(C)CNC(=O)N1CCN(C(=O)[C@H]2C[C@@H]2C)CC1
",2.78242,0.895445323309,3.036414282022413
"CCCC(=O)Nc1ccnn1[C@H](C)CC
",2.5927,0.80769741867,2.722833938316146
"COc1cccc([C@@H](CNC(=O)Nc2ccc(C(N)=O)c(C)c2)[NH+](C)C)c1
",1.10982,0.594482312147,3.3186724839008304
"Cc1nsnc1COc1cccc(C(=O)Nc2ccccc2Cl)c1
",4.33122,0.705241804138,2.141655546464934
"Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)Cc2c(F)cccc2Cl)on1
",2.71752,0.8808147824089999,3.0063696429006366
"CCOc1c(OC)cc(C[NH+]2CCC(C3CCOCC3)CC2)cc1OC
",2.324,0.807347795291,3.435890412540584
"COc1cc2c(cc1/C=C1\SC(=S)N(CC(C)C)C1=O)OCO2
",3.2811,0.6024614935779999,2.466491696050756
"CC[C@@H](C)n1cc(C=O)c(-c2ccc(C)c(F)c2)n1
",3.78112,0.7605656791159999,2.882585446396538
"[NH3+][C@H](c1cccc(Cl)c1F)[C@H]1CCOC2(CCC2)C1
",3.1114,0.878615558723,4.413853142168923
"Cc1ccc(O)c(CNc2[nH]c3ccccc3[nH+]2)c1
",2.60812,0.670532080563,3.2832514610070356
"CCCCN(C)C(=O)OCCO
",0.8472,0.6840664062899999,2.18618675371553
"C[C@H](O)[C@H]1CCCC[NH+]1Cc1ccc(Br)c([N+](=O)[O-])c1
",1.6755,0.650342458269,4.6651314477196655
"O=[S@@](Cc1ncn(-c2ccccc2)n1)c1ncccc1Cl
",2.6235,0.7393265501790001,3.22739965478154
"COc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC
",1.9169,0.7556980689749999,2.711996414398591
"Fc1cc(F)c(N[C@H]2CC[NH2+]C2)c(F)c1
",0.8515,0.766967536516,4.144394431481517
"CCC[NH+]1CCCN(C(=O)NCCCn2cc(C)cn2)CC1
",0.29182,0.759844808729,4.07906159294128
"COc1ccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2[C@@H]2CCCC[C@H]2C)cc1
",4.0165,0.600509881629,3.4397205788937093
"C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)c1c(F)cccc1Cl
",3.99548,0.8584691495550001,2.9148706252102503
"N#C/C(=C/c1c(F)cccc1Cl)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N
",5.39136,0.407393503789,2.7764463046523247
"CCc1ccc(S(=O)(=O)N(CC)CC2CC[NH2+]CC2)s1
",1.2945,0.8693425099700001,3.6142111250617663
"CCOc1ncccc1CNC(=O)NNC(=O)c1ccccc1Cl
",2.2779,0.7240686236820001,2.0834323515013318
"COc1ccc(CNC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cn1
",0.9633,0.8896998219840001,2.662796823977523
"O=C1C[C@@H](c2ccc(Cl)cc2)c2c(c3ccccc3oc2=O)O1
",3.8874,0.486292100061,2.76596522151557
"c1ccc(-c2nccc([C@@H]3CCC[NH+]3C3CCOCC3)n2)nc1
",1.4374,0.941242440772,4.4193819116157735
"CN(C(=O)c1cccc(-c2nc(CCl)cs2)c1)C1CC1
",3.7833,0.7812550262360001,2.24064793824858
"CCN(C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1)[C@H](C)c1ccc(F)cc1
",3.3607,0.5422383707949999,2.739355955834304
"COc1ccc(CN2CCO[C@@]3(C[NH2+]CCOC3)C2)c(O)c1
",-0.4346,0.82280722656,4.366805460563935
"O=C([O-])C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1
",1.2205,0.840627543065,2.6356195362874435
"CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
",2.3357,0.81559403309,1.8984098321454328
"CC1CC[NH+]([C@@H](CN[C@@H](C)c2cccnc2)c2cccs2)CC1
",2.8498,0.8465854372939999,4.287805712344572
"Cc1ccccc1OC(=O)CCC(=O)c1ccc(F)cc1F
",3.84172,0.4636288653890001,1.9310529914868833
"CS[C@H]1CC[C@@H](NC(=O)[C@H](NC(C)=O)C(C)C)C1
",1.5474,0.805476911032,3.3953706062921714
"CCC[C@H](Oc1ccccc1C(C)=O)C(=O)[O-]
",1.1866,0.7030122747490001,2.9380612915559023
"CCCn1cc(NC(=O)N[C@H](COC)c2ccc(F)c(F)c2)cn1
",3.0805,0.8052194050079999,2.8207700884570244
"Clc1ccc(Cc2nc(CSc3nnnn3Cc3ccco3)cs2)cc1
",4.3074,0.410433424601,2.462874044908217
"COC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(C(F)(F)F)cc1Cl
",3.822,0.7763045313070001,2.964727559045645
"COc1ccc(C[NH+]2CCC[C@H]2C[C@H](C)O)cc1O
",0.7190000000000001,0.748569361914,4.633237959093278
"CCC[NH2+][C@@H]1CCC[C@H]([S@@](=O)Cc2cc(C)cc(C)c2)C1
",2.8367400000000003,0.8552002697159999,4.575141548450809
"C[C@H]([NH3+])CC[C@@H]1CCO[C@]2(CCOC2)C1
",0.9827,0.771931334759,5.041585444263245
"CC(C)(O)CC[NH+]1CCN(c2ccc(F)cc2)CC1
",0.6916,0.8547890667479999,3.5571885661660265
"COC1CCN([C@@H](C[NH3+])c2sccc2C)CC1
",1.45032,0.893316441259,3.568221575836838
"Clc1ccc2c(c1)[C@@H]([NH2+]CCC1=CCOCC1)CCS2
",3.1771,0.852002322119,4.32377949212566
"CCC[C@@H](C)/C([O-])=N/S(=O)(=O)c1ccc(C)cc1F
",2.01782,0.616946358683,3.3756803221361835
"O=C(C[NH+]1CCC(CCc2ccc(O)cc2)CC1)Nc1ccc2c(c1)OCO2
",1.9871,0.717176478185,3.1973234921298315
"COC(=O)CN(Cc1ccccc1Cl)Cc1[nH+]c(C)ccc1[O-]
",1.7113200000000002,0.760175851007,3.5131332825892194
"CCn1cc(NC(=O)C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cn1
",3.01074,0.907944562878,2.0664834409915858
"COc1cc(CNC(=O)CCc2nc(C(C)(C)C)no2)ccn1
",2.0197,0.8803802678910001,2.374129196050756
"CCCN(CCc1cccc(F)c1)C(=O)[C@H]1COCCO1
",2.0222,0.809716156229,2.7903805375053743
"C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
",3.0058,0.667308576073,2.9604408209691684
"CC(C)(CCc1ccc(Cl)c2ccccc12)C(=O)[O-]
",3.2019,0.846726744623,2.54418385476712
"Cc1noc2c1-c1c(c(C(=O)[O-])nn1C)CC2
",-0.15438,0.703793583009,3.4950764018078235
"CC(C)N(CC#N)C(=O)c1ccnc(OC2CCC2)c1
",2.38708,0.7728788383319999,2.555765585601227
"CC(=O)N1CCc2cc(S(=O)(=O)N(C)[C@@H](C)c3cccc(Cl)c3)ccc21
",3.6307,0.7771160755840001,2.7162565040449915
"CS(=O)(=O)N1CCC[C@@H](c2ccc(C(=O)NCC3CC3)cn2)C1
",1.3604,0.8892638164129999,2.7934647188931923
"Cc1sc(NC(=O)CN2CC[NH+](CCCO)CC2)c(C)c1C
",0.19476,0.717271393317,3.749922348359518
"CCNC(=O)Nc1ccc2c(c1)CN(CCCOC)C(=O)[C@@H](C)O2
",1.974,0.783343024369,2.7967666441401478
"Cc1nnc(COc2cccc(O[C@H](C)C(N)=O)c2)n1C1CC1
",1.75302,0.846158539763,2.7718387573547325
"CS(=O)(=O)NCCCSCC(=O)N1CCCc2ccccc21
",1.6383,0.7716442821780001,2.3045675259212484
"CCOC(=O)C1CCN(C(=O)C[NH2+]C(C)(C)c2nccs2)CC1
",0.7433,0.788421436638,3.2413527537430653
"Cc1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@H](C)C3)o2)cc1
",3.1353,0.840434713811,3.1330570051608806
"O=C(N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1ccnc(F)c1
",4.1206,0.64744192393,2.74585475602826
"CC(C)c1cc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n(C)n1
",4.45978,0.6968216271340001,2.1962482290445
"CC(C)C[NH2+]C[C@@]1(S(C)(=O)=O)CCC[C@H]1C
",0.8092,0.7952237547040001,4.922295487377755
"CSc1nc(C(C)C)nc(C)c1C(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C
",3.14962,0.620528760621,3.3177934245700067
"COc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1Cl
",4.09224,0.7894598899009999,1.8744320806661428
"CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2
",2.99512,0.634132781346,2.357823280857476
"COc1ccc(C[C@H]2SC(N)=NC2=O)cc1
",1.1944,0.866451181624,2.6304023154984595
"C[C@H]1CN(Cc2cccc(SC(=O)N(C)C)c2)[C@H](C)CO1
",3.0695,0.79396857706,3.307473580547988
"COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1-c1ccc(CO)o1
",5.3594,0.383946264114,2.3436898574485507
"O=C(O[C@@H](c1ccccc1)c1nccs1)[C@@H]1CCCO1
",2.9547,0.8043256212909999,3.162053960335742
"Cc1ccc(-n2nc(C(=O)NCc3ccco3)c3ncn(C)c(=O)c32)cc1
",1.95062,0.6012916611029999,2.463031056743116
"Cn1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1-n1cccc1
",3.4819,0.779600714058,2.279808923393004
"O=C(NCc1ccccc1)N1CCN(Cc2cnc3ccccn23)CC1
",2.3617,0.7873533766869999,2.188552965987137
"Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@@H]2c2ccco2)cc1
",4.65792,0.528061307129,3.447484807311576
"CCOC1CCN(C(=O)c2ccccc2OCc2ccccc2Cl)CC1
",4.5601,0.711831830061,1.983558104848276
"C[C@@H]1CN(C(=O)[C@H](C)c2cccc(F)c2)c2cc(F)ccc2C(=O)N1
",3.2334,0.8949590193279999,3.2627187928787844
"Cc1occc1C(=O)NC1CC[NH+](Cc2nc(-c3ccccc3)cs2)CC1
",2.68882,0.710274310254,3.3287281039996572
"Cc1cc(N2CCO[C@H](Cn3cccn3)C2)nc(N)n1
",0.46912,0.8938570141419999,3.068631067902308
"Cc1nnc(CCC[NH+](C[C@H]2C[C@@H]2C)C(C)C)o1
",1.2599200000000002,0.803582157526,4.781373844125764
"O=C1CCC[C@H]1[C@@H]1CCCC[NH+]1C1CCCCC1
",2.1257,0.7993653361949999,4.760417794245726
"CC(C)[C@H](NC(=O)C[C@@H]1C=CCC1)C(=O)N1CCCC1
",2.1059,0.786144884197,3.0641872579703104
"OCC[C@H]([NH2+][C@H]1CCN(C2CC2)C1)C1CC1
",-0.0525,0.6849401966419999,4.5346055972678645
"CN(C)c1ccc(CNC(=O)C[C@H](c2cccs2)n2cccc2)cc1
",3.9115,0.6759274538210001,2.82279084555754
"Cc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc1
",3.94002,0.608484247962,1.9320345234398568
"CC1(C)C[C@H]1[NH2+]Cc1ccccc1C1CC1
",2.4259,0.7957740612299999,3.732653993820138
"Cc1ccc(Oc2ccc(NC(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2)cc1
",3.94932,0.744626305634,2.01922625852497
"Brc1c(OC[C@@H]2CCC[NH2+]C2)ccc2ccccc12
",2.9545,0.915365386768,3.5599242671911298
"O=C(c1ccc2[nH]nnc2c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",2.7242,0.724548206344,2.5695706215857403
"COc1ccccc1O[C@@H](C)CNC(=O)Nc1cnccc1C
",2.98762,0.8506648176870001,2.504258938567748
"O=[N+]([O-])c1ccccc1/C=C/C[NH+](CCO)C1CCCC1
",1.4278,0.595724853372,4.077502845197682
"[NH3+][C@@H](Cc1ccc(F)cc1Br)[C@H]1C[NH+]2CCN1CC2
",-0.6761,0.790191563247,5.842115495055891
"CCCC[C@@H]1CCC[C@@H]1NC(=O)c1cc(COC)on1
",2.9097,0.826691495731,3.14368287682514
"CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NCCn2cccc2)C1
",1.889,0.877800058952,3.0672676751360664
"O=C(Nc1ccc(Cl)cc1)N(Cc1nc2n(n1)CCCCC2)c1ccc(F)cc1
",5.0357,0.624806041302,2.4873264599827625
"O=C1C2CN3CCN(C2)CC1(c1ccccc1)C3
",0.7545,0.738225112701,3.9159129356240805
"C[C@H](CCn1cncn1)[NH2+]Cc1ccc([S@@](C)=O)cc1
",0.5577,0.826679793839,4.2816351035457885
"CC[NH+](CC)CCNC(=O)[C@@H]1CSc2nccc(=O)n2C1
",-0.9939,0.695232145475,4.423498712212024
"Fc1ccc(COC2CCN(c3ncccn3)CC2)cc1
",2.8013,0.860976103836,2.031244612988002
"Cc1ncc([C@@H](C)NCC2(c3ccccc3C)CC2)s1
",4.14234,0.858868340728,3.052160624552555
"COc1ccc(OC)c(NC(=O)c2oc3ccc(Br)cc3c2C)c1
",4.7732199999999985,0.666399662474,2.0014289004308914
"O=C1NCCN(Cc2ccc([N+](=O)[O-])o2)[C@@H]1c1ccccc1
",1.8609,0.6919970436830001,2.9033011533808413
"Fc1ccc(-n2ncc(-c3nnnn3-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
",4.3263,0.453729972676,2.439552432686032
"Cc1nn(-c2ccccc2F)c2nc(-c3cnn(C)c3C)cc(C(F)(F)F)c12
",4.59574,0.450336459028,2.5834926595477783
"COc1ccc(C)cc1CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
",2.35502,0.773030546378,2.8170320335126298
"CN(C)C(=O)[C@]12CC[C@](C)(c3nc4ccccc4nc31)C2(C)C
",3.0471,0.803893459507,4.204350280549162
"CCC[C@H](C)N1C[C@@H](C(=O)NCCc2cn3ccccc3[nH+]2)CC1=O
",1.4492,0.8350139843950001,4.154039495690975
"CCC(CC)c1nnc(NC(=O)NCc2cnn(-c3ccccc3)c2)s1
",3.9491,0.636911293243,2.4391131817713543
"CN(CCS(C)(=O)=O)c1nc(-c2ccccc2)nc2ccccc12
",2.7776,0.709746097327,2.1686757904153584
"COCC[NH+](Cc1ccccc1)Cc1ccon1
",0.9061,0.802080354562,3.9982290919765857
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
",3.9588,0.661283509223,2.37869559114594
"CCCCS(=O)(=O)N[C@H]1CCS(=O)(=O)C1
",-0.107,0.766211739614,2.9329158051078887
"C[NH+]1CCN(CCCNC(=O)c2cc(C3CC3)nc3ccccc23)CC1
",1.0624,0.7742018239499999,3.109872566386737
"CCc1cnc([C@H](C)NC(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)s1
",3.5984199999999995,0.8339743982469999,2.8717384699919286
"Cc1nc(C2CCN(C(=O)N[C@@H](Cn3cncn3)c3ccccc3)CC2)no1
",2.30002,0.72872664067,3.0446047994469367
"OCC#Cc1cc(F)cc(CSc2ncccc2Cl)c1
",3.5102,0.6798082898610001,2.5268534472132984
"COc1ccc(-c2ncc3c(n2)CCN(C(=O)C2CCCC2)C3)cc1
",3.2271,0.849322813586,2.169468939021744
"Cn1ccs/c1=N\C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
",1.1556,0.864989431979,3.2360651528899904
"CCCn1nc(CNC(=O)C2CC2)c2ccccc21
",2.4725,0.893437227624,2.065018174293748
"c1cnc2[nH]cc(CCN3CC[NH2+]CC3)c2c1
",-0.0156,0.802703086802,3.4666222379491534
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",2.6638,0.746493152553,1.9772110753673784
"CCOC(=O)c1csc(NC(=O)/C=C(/C)c2ccccc2OC)n1
",3.3704,0.6285621765389999,2.248653010649031
"CCOc1cccc([C@@H]2NC(=O)c3oc4ccc(Cl)cc4c(=O)c32)c1
",3.6779,0.756663404827,2.820267199837062
"O=C([O-])[C@H]1C[C@H]1c1ccc(C2CC2)cc1
",1.4174,0.749248750529,3.234643867097075
"COc1cc([C@@H](O)[C@@H]2C[C@H]2C)ccc1Cl
",3.0380000000000003,0.8490706320829999,3.0627823375657113
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",3.344,0.6427271738889999,2.8692249058553525
"O=C(NCCn1cccc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
",1.9999,0.7981340759639999,2.798157864026745
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2ccc3oc(C4CC4)nc3c2)C1
",1.4632,0.68698104337,4.337657503443931
"CCO[C@@H]1C[C@H]1C(=O)N1CCC(Nc2cccc(OC)c2)CC1
",2.5231,0.874204535338,2.9998545172709883
"O=C1CCCN1C1CCN(S(=O)(=O)CC2CCC2)CC1
",1.2031,0.7933356933600001,2.445753982204625
"O=C(CCc1cccs1)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.9881,0.868396993913,2.513298292491795
"Cn1cc2c(n1)c(=O)n(Cc1ccc(Cl)cc1)c1nn(Cc3ccccc3)c(=O)n21
",2.2944,0.447379658929,2.542766698212251
"Cc1ccoc1[C@H](C)[NH2+]C[C@H]1CCCO[C@@H]1C(C)C
",2.66362,0.8862424085439999,4.672668147772523
"Cc1nn(-c2ccccc2)c(C)c1C[NH+]1CCC(C(=O)N2CCC[C@@H](C)C2)CC1
",2.54254,0.8629860143989999,3.6953275846555975
"CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
",1.96682,0.689343266992,3.07295083724104
"CCC(CC)N(CCOC)C(=O)c1ccc2c(c1)CCN2
",2.9318,0.831754579643,2.4829304522444247
"COc1cc(-c2[nH+]ccn2CC2(Cn3cc[nH+]c3C)CC2)cc(Cl)c1O
",2.74122,0.71668996738,4.467397034247643
"Cc1cc(C)cc(NCc2ccc(C(=O)[O-])o2)c1
",1.87204,0.896954147773,2.565330502914991
"CC[C@H]1CCC(=O)[C@@H](CCc2ccc(OC)cc2)C1
",4.0232,0.770230997123,2.8155706808286656
"CC(C)c1[nH+]ccn1CCC(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1
",2.9863,0.807756885377,3.9134379728114737
"COc1ccc(C2(Nc3cccc(F)c3)C(=O)c3ccccc3C2=O)cc1
",4.2209,0.6789072438160001,2.315851835963896
"O=C(NCCc1ccc(C(F)(F)F)cc1)NCc1nnc2n1CCC2
",2.285,0.8679287475799998,2.3132107161333053
"CC[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccccc2N2CCCC2)C1
",3.3103,0.8101369113160001,2.8431806657884824
"CN(CCS(C)(=O)=O)C(=O)c1cc(N2CCCC2=O)ccc1Cl
",1.5834,0.8077208977860001,2.3475348101946767
"CC[C@H]1CCCC[C@@H]1OC(=O)CC1([NH3+])CCC1
",2.0531,0.768123343735,3.9780125417306285
"CCN(CCc1nccs1)Cc1cc2cc(OC)ccc2o1
",3.9625,0.638339574403,2.484335616802141
"Cc1cc(Cl)ccc1Nc1ncnc(NNC(=O)c2ccccn2)c1N
",2.9161200000000003,0.5060768681100001,2.3393968491310204
"CCOc1ccccc1CN1C(=O)[C@@](O)(CC(C)=O)c2ccccc21
",2.7988,0.8732068470890001,2.6140776037992985
"Cc1cc2c(cc1NC(=O)C[NH+]1CCC(Cc3ccccc3)CC1)OCO2
",2.19982,0.854393126217,3.191719535353114
"CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3
",4.4021,0.595290611978,2.7718593968993783
"NNc1ccc(S(=O)(=O)N2CCCC2)cn1
",0.1517,0.596708485511,2.098520783040641
"C[C@H](NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(F)cn1
",1.7614,0.8544040428569999,2.598195406668537
"C[C@@H]1C[C@@H]1NC(=O)NCc1cccc(COC(C)(C)C)c1
",3.2093,0.861339866036,2.9089192038901626
"CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccncc1
",3.8786,0.718769210925,2.5371246367663307
"C[C@@H](O)c1ccn(Cc2nn(C)c3ccccc23)c1
",2.4764,0.780349449956,3.0703007323925937
"O=S(=O)(NC[C@H]1CN2CCCC[C@@H]2CO1)c1ccc2c(c1)CCCC2
",2.097,0.8924902434980001,3.1723164929749945
"O=C(NCc1ccccc1)[C@@H]1CC=C[C@@H](O)C1
",1.6299,0.783387730701,2.8559509565073427
"C[C@H](Cn1cccn1)NC(=O)[C@H]1CCC(=O)NC1
",-0.086,0.8079950184710001,3.2455353533413116
"O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",5.0841,0.389759197247,2.3594008981725327
"O=C(NCc1cccs1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.9627,0.6982921426790001,3.088792252690712
"Cc1cncc(C(=O)NC[C@@H]2CC=CCC2)c1
",2.47612,0.809814031555,2.8125143937332258
"CCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C)CC1
",4.9722,0.677293385393,1.9755082262595491
"CC[C@H](C)c1ccc(S(=O)(=O)NCc2csc(N(C)C)n2)cc1
",3.2011,0.817775123476,2.7590076790580285
"NC(=O)[C@@H]1CC(C(=O)Nc2ccc(Br)cc2Br)=NN1c1ccccc1
",3.2703,0.7136578720379999,2.7449415598432534
"O=C(c1cccnc1)N1CCC(c2nnc(-c3ccccn3)o2)CC1
",2.5464,0.729712550598,2.306542504367909
"C[C@@H](OC(=O)c1cccc2c1OCCO2)c1nc2ccccc2n1C
",3.2625,0.674766353425,2.827971614788309
"COc1ccccc1[C@H]1CC(=O)NC(C)=C1C(=O)OC[C@@H]1CCCO1
",2.2949,0.830510787834,3.0667224859401614
"Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(N)=O)c(Cl)c3N2)cc1
",3.60412,0.83930340355,3.7822257838977165
"CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
",4.0158,0.437810930013,3.4703291263611162
"C[C@@H](C[NH2+][C@H](C)Cc1ccc(Cl)cc1)[NH+](C)C1CC1
",0.9,0.752886000497,4.929975203706429
"O=C(OCCCc1cccnc1)[C@@H]1Cc2ccccc2S1
",3.2744,0.616757621198,2.755663316661701
"CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(OC)cc2)cc1OC
",4.9067,0.515142864701,3.3821131324817366
"c1cn(-c2ccc(C[NH+]3CCC(c4nc[nH]n4)CC3)cc2)cn1
",0.9529,0.765194749518,4.051233418458783
"CC[C@H]([NH2+][C@H](C)c1ccc(Cl)s1)c1cnn(C)c1
",2.9107,0.892407601935,4.355703624834524
"CC(C)(C)CNC(=O)C(C)(C)[NH2+]C1CCCC1
",1.4333,0.776182621238,3.6716758126097884
"CCCc1nc(C)c(C(=O)N2CCC[C@@H]2c2cc(C)no2)s1
",3.67774,0.8388875726430001,3.02737605589768
"C[C@H]1CCCC[NH+]1CCNC(=O)c1ccnn1C
",-0.3928,0.79379341739,4.510101869178415
"CC[C@H](C(=O)N1CCN(Cc2ccccc2)c2ncccc21)c1ccccc1
",4.6286,0.627056568226,2.665473467364386
"COc1cc(C)c(NC(=O)c2ccc(CNC(C)=O)cc2)cc1OC
",2.90062,0.839182403945,1.7538238114274767
"O=C(NC1CCN(C(=O)NCCC2CCCCC2)CC1)c1ccccc1
",3.5608,0.825905486453,1.9973586392612308
"O=C1N=C([O-])N(c2ccc(F)cc2)C(=O)/C1=C\[C@H]1C=CC=N1
",0.3508,0.596129705956,3.9297946663195145
"Cc1cccc(NC(=O)[C@@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
",3.67482,0.5553573757020001,2.8551377185777014
"O=C(NCCn1cccc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",2.9246,0.926576485752,2.811673153881712
"CCNC(=O)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
",-0.7454,0.337817104669,2.9090234876991303
"C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
",3.3171,0.659432629073,2.592618128965162
"COC(=O)c1c2ccccc2cc[n+]1C
",1.4509,0.5224765826100001,2.5319847671555635
"Cc1cc(N[C@@H]2C[C@H]2c2ccccc2)[nH+]cc1N
",2.35932,0.865726336814,4.062274441402572
"Fc1ccc(-n2cccn2)c(CN2CCC[C@H]([NH+]3CCc4ccccc4C3)C2)c1
",2.617,0.737606210288,4.051713134675105
"Cc1cc(NC(=O)[C@H](C)c2cccs2)n(C)n1
",2.53222,0.906770657426,2.8902501764915023
"Cc1c[nH+]ccc1N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",-0.08438,0.7432389973989999,5.43959021265248
"Fc1ccc([C@H]2CN(Cc3cnc4ccsc4c3)CCO2)cc1F
",4.148,0.68495864315,2.9004723584258603
"CCCN1CCC[NH+](Cc2cccc3cn[nH]c23)CC1
",1.0635,0.885681885458,4.099990443885764
"C[C@H](c1cccnc1)N1CCN(C(=O)c2ccncc2Cl)CC1
",2.649,0.8647205822840001,2.6483316550820035
"CC(C)C[NH+]1CCC(NC(=O)N[C@H]2CCSc3ccc(Cl)cc32)CC1
",2.8794,0.7434646579699999,4.084606311429695
"CCn1c(C)c(/C=C/c2cc[n+](C)cc2)c2cc(OC)ccc21
",3.97312,0.643823250305,2.648470897234189
"CCOc1ccc(N2C(=O)/C(=C/c3cccn3C(C)(C)C)C(=O)NC2=S)cc1
",3.4731,0.476840907886,2.6628868653419837
"COCCC[n+]1c(N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc21
",0.6627,0.34106030395099995,3.370127193102988
"C[C@H](c1ccc(Cl)cc1)[NH+]1CCC[C@H](O)C1
",1.4406,0.8118271193809999,4.504493078725512
"Cc1ccc(CC(=O)N2CC[C@@H](C)C[C@@H](C)C2)cc1O
",3.1377200000000003,0.8883787850679999,2.7833754347934883
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)N[C@@H](c1ccccc1)C1CC1
",4.0243400000000005,0.8524657050810001,3.2558843494287864
"C[C@H](CO)[C@H](C)Nc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
",3.4559,0.701217802123,3.5316983036908867
"O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccncc1
",3.2738,0.7083939572069999,1.8709159759501457
"Cc1ccc(-c2nc(N3CCCC3)ncc2-c2cc(C)no2)cn1
",3.4106400000000003,0.721326296607,2.5188624743196897
"CC#C[C@@]1(O)CC[C@H]2[C@H]3CC[C@]4(O)CC5(CC[C@@]4(OC)C3=CC[C@]21C)OCCO5
",2.9405,0.516673464851,5.521946329270832
"COc1ccc(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)CC3)c(OC)c1
",4.2284,0.58773432722,2.101469936375869
"CC(C)(C)c1noc(-c2ccc(Cl)cn2)n1
",3.0825,0.7555973195669999,2.3555086152084708
"O=C(CCC(F)(F)F)NCc1ccccc1Oc1ccccc1
",4.4376,0.8166918460070001,1.8993726723821176
"O=C(Cn1cccn1)NCc1nnc(-c2nccc3ccccc23)o1
",1.7977,0.601577252699,2.476807161332568
"COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc2c(c1)CCCC2)[NH+]1CCCC1
",2.2723,0.730889361222,3.6944674429900353
"Cc1ccc(OCC(=O)NCCc2nc(-c3ccc(C)cc3)no2)cc1
",3.09114,0.698923283636,1.9177648740790456
"O=C(OCC(=O)N1CCc2ccccc21)c1cc2c(s1)CCC2
",2.9829,0.8062206929160001,2.2196300140760155
"COC[C@H](O)CN(C)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",2.30512,0.837005953863,3.0564554553289573
"CCOC(=O)[C@]1([NH2+]C)CCC[C@@H](Sc2ccncc2)C1
",1.6114,0.8459458119390001,4.258429435529594
"COc1cccc(/C=C/C(=O)NC[C@@H]2COc3ccccc3O2)c1
",2.6646,0.855576409123,2.5715668639203653
"O=C(CN1CCN(Cc2c(Cl)nc3sccn23)CC1)NC1CCCCC1
",2.6157,0.8425067882539999,2.4733475056579923
"Cc1ccc(/C=C/CC(=O)NNC(=O)c2ccc(C)o2)cc1
",2.76094,0.8478480361249999,2.305326831132166
"CCn1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C
",3.92704,0.57675101134,2.0397325879559887
"COc1ccc(C)cc1C(=O)N1CSC[C@H]1C(=O)[O-]
",0.26862,0.813483976286,3.1122904759823364
"Cc1cc(C(F)(F)F)c2c(N)nn(C(=O)C3=Cc4ccccc4OC3)c2n1
",3.45692,0.690290407534,2.9819881156841763
"CCc1nc(CC)n([C@H]2CC[C@@]([NH2+]C3CC3)(C(N)=O)C2)n1
",0.0778,0.798793865384,4.704295065959129
"CC1=NC(=O)[C@@H](CCC(=O)NCc2ccc3c(c2)OCO3)C(C)=N1
",1.8474,0.8984010067739999,3.2223668703844903
"CC(C)c1cc(C(=O)N(C)[C@@H]2CCCC[C@H]2N(C)C(=O)c2cc(C(C)C)[nH]n2)n[nH]1
",3.535,0.737633614167,3.8345008357083796
"C[C@@H]1C[C@@H](Oc2cncc(CCl)n2)CC(C)(C)C1
",3.809,0.758260475187,3.5905374709883704
"CC(C)n1ncc2c1[NH2+]C([O-])=C([N+](=O)[O-])[C@H]2c1ccc(F)cc1
",0.7496,0.677528366224,4.078757129607478
"Cc1ncsc1C(=O)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",0.8801200000000001,0.846613450035,3.5310383150812044
"Cc1ncsc1CN(Cc1ccccc1)C(=O)C1=NNC(=O)CC1
",2.24632,0.907546339199,2.5887859812475438
"C[C@H]1CCCC[C@@H]1CNC(=O)c1cscn1
",2.6992,0.875486077381,3.1234785738564925
"CC(C)CO[C@@H](C)/C(N)=N/O
",0.7939,0.280908863167,3.215396813809994
"CN(C)c1ccc(CCC(=O)N2C[C@@H](C(=O)[O-])[C@H](c3cccnc3)C2)cc1
",1.0723,0.774663883758,3.3236898044053262
"COc1ccc2oc(C(=O)NNc3ccc(F)cc3)c(C)c2c1
",3.64582,0.7026382111139999,2.0565968143939517
"Cc1cc(F)cc(-n2nc(C(=O)[O-])c3c2CC[C@H](C)C3)c1
",1.80812,0.851996088491,3.3221029247732794
"C[C@@H](C#N)CN(C)C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.20892,0.673385678089,4.903462337565712
"CC[NH+](CC)[C@@H](CN/C=C1/C(=O)NC(=O)c2ccccc21)c1ccsc1
",1.6146,0.517085934601,3.9596760115264704
"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]CCc1nnc2ccccn12
",-0.6604,0.766691952964,5.121793986411363
"Cc1cc(C[NH+]2CCC(N3CCCC3=O)CC2)c(C)n1-c1cccc([N+](=O)[O-])c1
",2.17204,0.622836190044,3.520886685123477
"COC(=O)COc1cccc(CNC(=O)C#Cc2ccccc2)c1
",1.9063,0.678284687546,2.1775913324181118
"Cc1nc(COc2ccc(CN3CCC[C@@H](c4nncn4C)C3)cc2)no1
",2.46512,0.660417509623,2.9465071242861054
"CC(C)Oc1ccc(-c2nc(C(=O)N(C)C(C)C)cs2)cc1
",4.0777,0.8031616714669999,2.185290280263679
"O=C1CC[C@@H](C(=O)NCCc2cc(Cl)cc(Cl)c2)O1
",2.3577,0.869491466752,2.7367749462290707
"Cc1cc(C)nc(Nc2nc(-c3ccc(NC(=O)NC4CCCCC4)cc3)n[nH]2)n1
",4.07634,0.4879386575770001,2.500675093746148
"CC[C@H](CC(N)=S)[NH+]1CCN(c2nccs2)CC1
",0.3028,0.7820000981380001,4.6399447412551655
"Clc1ccc(Cl)c(NCC[NH2+]C2CCCCC2)c1
",3.3014,0.78571194168,3.215912171554045
"N#CCN1CCN(Cc2ccc(O)c(Cl)c2)CC1
",1.68678,0.852130351341,2.1270679146797
"O=C([O-])c1nc(/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1
",-0.173,0.474532128174,3.204109030607245
"CNC(=O)CC1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1
",1.2754,0.886560203716,2.469295510914568
"O=C1N=C(N2CCCCCC2)S/C1=C/c1ccc(Br)cc1
",4.2954,0.667474078069,2.2124736330425097
"Cc1ccc(F)c(C(=O)NCc2[nH+]ccn2C)c1
",1.21672,0.882402018115,3.2802461952226825
"COC[C@@H](O)CN(C)C(=O)Nc1ccccc1
",1.1576,0.818975561585,2.3606701437582793
"Cc1nc2ccccc2c2c(NC(=O)c3nn(C)c(=O)c4ccccc34)c3ccccc3n12
",4.44832,0.418644979854,2.4567722194871884
"C=CCC[C@H]([NH2+]CC)C1([NH+]2CCCCC2)CCCC1
",1.2861,0.655517700505,5.373100545912408
"Cc1sc(NC(=O)CN2CCCCCC2=O)nc1-c1ccc(F)cc1
",3.59872,0.882304832229,2.152554378105137
"Cc1ncc(CNC(=O)N2CCN(c3cc(F)ccc3F)CC2)s1
",2.76152,0.918936285218,2.289520134306761
"C[C@H]1C[C@H]1C(=O)NCc1ccc(N(C)C)cc1
",2.0248,0.8653084813490001,2.5404177505828307
"CN(C)c1nc2c(Br)cccc2s1
",3.1248,0.769571113097,2.277205134624211
"C[C@H]1CC(C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)C[C@@H](C)O1
",5.0018,0.7626565180949999,3.136366127484012
"Cc1cc(C)n(CCCNC(=O)[C@H]2CCO[C@H]2C)n1
",1.43124,0.8278263819570001,3.273839476184252
"COC(=O)c1ccccc1N(C)c1nc[nH+]c(Nc2ccc(F)cc2)c1N
",2.9151,0.6668783953490001,3.1430445853198035
"C=CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nc2cc(Cl)ccc2c1=O
",4.2689,0.413569458449,3.3030823255546347
"O=C([C@H]1CCCO1)N1CCN(C(=S)NCc2ccc(F)cc2)CC1
",1.5234,0.844863520517,2.614904436782286
"N#C[C@H](c1ccccc1)c1ccc(NC(=O)CCCn2ccnn2)cc1Cl
",4.00588,0.648079335481,2.8847929380828248
"CCC[NH+]1C[C@H]2CC[C@@H]1CN(c1cnc3ccccc3n1)C2
",1.5233,0.9413182084,5.145846265915421
"Cc1ccc(C)c(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
",3.18554,0.632390484089,1.9592476690151663
"O=C(NCCc1ccccc1)c1n[nH]cc1Br
",2.1447,0.910628250963,2.3429554358436957
"CC[C@H](C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
",6.9461,0.339840825926,2.7299969932573434
"O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
",3.1752,0.601068919195,2.363383934255584
"Brc1cn2c(C[NH2+]C[C@@H]3C[C@H]4CC[C@@H]3C4)cnc2cn1
",1.9914,0.933087813982,5.479089046111878
"CN(Cc1cccc(Cl)c1)C(=O)c1cccc2ncccc12
",4.1604,0.6992951355820001,1.8331431374065372
"COc1ccccc1[C@H]1CCCN1c1nc2ccccn2c1[N+](=O)[O-]
",3.5926,0.5233765494579999,2.9319850763267703
"C[C@@H](c1cccnc1)N(C)C(=O)c1ccc(Nc2cc[nH+]cc2)cc1
",3.4725,0.7606379941529999,3.4349139224806158
"Nc1nc(-c2ccc(Cl)cn2)n[nH]1
",1.1023,0.723657777419,2.538706278075354
"CCOC(=O)Nc1cccc(C)n1
",1.95842,0.7605886374330001,1.86900513462421
"C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1
",3.89704,0.651734027814,2.1217119492375907
"Cc1ccc(C(=O)NC2CCN(C(=O)Nc3c(F)cccc3F)CC2)s1
",3.76102,0.8279837821449999,2.236580595891482
"COc1ccc2c(C)cc(SCc3nnc(-c4ccccc4)o3)nc2c1
",4.89412,0.450057221282,2.2368351574798537
"Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccccc2F)c(C)c1
",3.04836,0.8760339922050001,1.9056223144795297
"c1coc([C@H]2CN(Cc3cnc(C4CCC4)s3)CCO2)c1
",3.5771,0.8439950750570001,3.2001136888701387
"O=C([O-])c1cccc(S(=O)(=O)Oc2ccccc2)c1
",0.8178,0.784813915857,2.2698202062240824
"O=C(Nc1ccc2c(c1)OCCO2)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1
",5.2545,0.520012916117,2.4278772462691687
"CC(C)N(C(=O)C[NH+](C(C)C)C1CCOCC1)c1ccccc1
",1.9003,0.874155461154,3.7977132765854993
"Cc1ccccc1-c1cc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)n(C)n1
",2.15882,0.921948101577,2.8573466671022576
"Cc1cc(Cl)c(Cl)nc1Cl
",3.35022,0.569211749362,2.4261717335394195
"CC1(C)CC[C@H](C[NH2+]C2CCN(C(=O)c3ccoc3)CC2)c2ccccc21
",3.3028,0.8856212840719999,3.8379728197396297
"Cc1nc(C[S@@](=O)Cc2ccc(OC(F)F)cc2)sc1C
",3.81024,0.783106379499,3.1095119433409177
"COc1ccc(NC(=O)c2c(C)cc(C)cc2C)cc1N1CCOC1=O
",3.82936,0.877813285713,2.216456412540584
"COc1cc(CN2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)c([N+](=O)[O-])cc1O
",3.675,0.5960907239150001,2.9364758019881503
"C[NH+]1CCC[C@H](NC2CCC([NH3+])CC2)C1
",-1.1938,0.559167067103,5.457914963442589
"C[C@H]1CC[NH+]([C@@H](C)c2nc(-c3cccs3)no2)C[C@@H]1O
",1.1447,0.902388331807,4.843990052407301
"C=CCNC(=O)/C=C/c1ccccc1C#N
",1.87368,0.615463196479,2.3529361676560256
"C[NH2+]C1CCC(NC(=O)c2cc(F)cc(Br)c2)CC1
",1.8224,0.878567803054,3.1198303658757496
"CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(Br)cc1
",2.3631,0.6631505203220001,3.523643730420208
"CSc1cccc(NC(=O)c2ccc3ncsc3c2)c1
",4.2705,0.704505232454,2.057316591147405
"Cc1nn(C)c(C)c1CNC1=[NH+]C(C)(C)CS1
",0.08854,0.8061496871610001,3.8620879865228304
"Cc1nc(-c2cccc(C(=O)N3[C@H](C)COC[C@H]3C)c2)n[nH]1
",2.02952,0.925352603601,3.2737718934983486
"Cc1ccc(C)c(NC(=O)c2ncccc2OCC(F)(F)F)c1
",3.89184,0.8977033709309999,2.11365405868812
"[O-]c1nc(/C(Cl)=C/c2ccc(F)c(F)c2)nc2ccccc12
",3.7185,0.7030749092820001,2.8218486673604537
"CC[C@@H](C)NC(=O)c1ccn2c(-c3cccc(Cl)c3)nnc2c1
",3.5780000000000003,0.77647720257,2.682386512532245
"CCc1nc2c(s1)[C@H]([NH2+]C1CCC(CO)CC1)CCC2
",2.1974,0.8970817423370001,4.2791573278492585
"Cc1cc(COC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)no1
",1.58302,0.7948737896160001,2.2305211734553443
"CC[NH+](CC)[C@H]1CCC(=O)C1
",0.0327,0.6287714994,4.976038791831972
"COc1ccc(OC)c(CNC(=O)c2ccc(-c3cccs3)nc2)c1
",3.7573,0.710747632966,2.0090627746381795
"Cc1cc(C)c(/N=C2/CCCN2Cc2ccccc2)c(C#N)c1
",4.5011199999999985,0.800570107414,2.531860751994813
"COc1ccc(CNC(=O)[C@H]2CCO[C@@H]2C)cc1NC(C)=O
",1.6948,0.87471507854,3.0010133164328967
"Nc1cncnc1-n1ncc2ccccc21
",1.3977,0.66701920832,2.4245622233025053
"C=CCSC1=NC(=O)[C@@H]2C(=N1)N=C(C)/C(=C(\[O-])OC)[C@H]2c1cccc(F)c1
",2.4322,0.5873529368370001,4.550912314526785
"C=CCNC(=O)Cn1c(COc2cccc(C)c2)nc2ccccc21
",3.22592,0.664081575029,2.107876236176642
"Cc1ccc(CNC(=O)N(C)C2CCC2)c(C)c1
",2.9973400000000003,0.864330443837,2.023560794908711
"CC(C)c1noc(CCNC(=O)N(C)[C@H](C)c2ccco2)n1
",2.7311,0.882249362933,3.058037525205737
"Cc1cccc(OC2(C(=O)[O-])CCN(C(=O)c3cnc[nH]c3=O)CC2)c1
",-0.11798,0.8420974178239999,2.949549405164399
"C[C@H]1CCN(C(=O)COc2ccc(C=O)cc2Br)C[C@@H]1O
",1.8697,0.842228873734,3.069878355083797
"C[C@@H](NS(=O)(=O)c1ccc(Cl)nc1)c1cccc(-n2cccn2)c1
",2.9602,0.701014912527,2.7645661916514577
"Cc1cccc(NC(=O)NCC(=O)NC[C@@](C)(O)C(C)C)c1
",1.63972,0.649235672342,2.7202219952508373
"CC(=O)c1cccc(NC(=O)CN2C[C@H](C)O[C@H](C)C2)c1
",1.9369,0.865927107607,2.6525194691421525
"CCOc1ncccc1C(=O)N[C@@H](C)Cn1ccnc1
",1.4953,0.874677484743,2.715817246877597
"C[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
",1.2335,0.7333463944699999,2.6500504486350955
"C[C@H](CC#N)N(C)CC(=O)NCc1ccccn1
",0.93178,0.82246005978,2.7673818815266578
"CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1
",3.1710000000000003,0.665745066828,2.418611030415267
"Cn1cc(C(=O)Nc2ccc(F)cc2OCC2CC2)c(-c2cccs2)n1
",4.3288,0.672438621194,2.3524833356175066
"CCc1cnc(NC(=O)[C@@H]2CCC(=O)O2)s1
",1.3496,0.8184972186310001,3.0382638539599984
"Cc1ccccc1CNC(=O)NCCc1nccn1Cc1ccccc1
",3.2817199999999995,0.676661162921,2.0198677485729717
"O=C(NCCOc1cccc(F)c1)C(=O)Nc1cnc(-c2ccccc2)s1
",3.0829,0.498643347674,2.301112944086542
"CCOc1cc(C)ccc1NC(=O)C(=O)N1CCO[C@@H](c2ccccc2)C1
",2.9323200000000003,0.835335582792,2.63754851327686
"CN(CCc1ccccn1)C(=O)CNC(=O)[C@H]1CC(=O)Nc2ccccc21
",1.3247,0.815721044376,2.833192868921216
"CCCN[C@@H](c1cc(F)ccc1F)C(C)(C)[NH+]1CCCC1
",2.4628,0.8239458716079999,4.141916983128716
"O=C([O-])COc1nc(NCc2cccc(Cl)c2)nc2c1CCC2
",1.3595,0.868403846106,2.7694859268199874
"COC(=O)[C@@H]1CCCCC[C@@H]1NS(=O)(=O)N(C)C
",0.5043,0.612205623568,3.1308179325268326
"Cc1nc(C2CCCC2)sc1C(=O)NCC[S@](=O)C(C)(C)C
",3.38612,0.8747037884799999,3.2459264281061153
"COCc1cc(=O)n(CC(=O)NCc2cccc(Cl)c2)c(N2CCOCC2)n1
",1.1961,0.75228292175,2.3765621600472784
"CN(C)c1ccc(CN2CC[NH+](CCC[NH3+])CC2)cc1
",-0.9149,0.741160627517,3.941495552476458
"COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](CC(C)(C)C)CC3)ccc2o1
",3.6061,0.555659394187,3.3555325116267074
"CCC[C@@H]1CN(C(=O)c2ccc(N3CCCS3(=O)=O)c(C)c2)CCO1
",2.1760200000000003,0.8217064693260001,2.995135625777319
"NC(=O)c1cccnc1Oc1ccc(N)cc1Cl
",2.2084,0.8330491907940001,2.0713468106073005
"O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)CC12CC3CC(CC(C3)C1)C2
",0.4385,0.881425069554,5.603701236176644
"CC(C)(C[NH2+]C[C@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1
",2.9638,0.8280198825220001,4.759905214275773
"Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(N4CCCCC4)nc[nH+]3)nn2)n1
",1.7308400000000002,0.7461578192039999,3.3048058352609537
"COC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2
",3.00252,0.6184450626160001,2.7256143130997192
"N#Cc1cnn(-c2ccc(NC(=O)CCCc3ccccn3)cc2)c1N
",2.68258,0.709940850115,2.258998720232892
"COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1
",3.2828,0.666230150252,2.5456305920296405
"O=C(/C=C/c1ccccc1F)NNC(=O)c1ccc(Br)s1
",3.1241,0.636851499121,2.2585758238220013
"CC(C)[C@@H](C)NC(=O)C1CC[NH+](Cc2cccc3c2OCO3)CC1
",1.3709,0.8649022632100001,3.9662983183482905
"Cc1cccc(CN(C)[C@@]2(C[NH3+])CCCSC2)n1
",1.32952,0.903875673497,3.9053546960062953
"CCn1c(S[C@H](C)C(=O)NCC2CCCCC2)nnc1-c1ccncc1
",3.5371,0.734065564405,2.726702406536866
"CNC(=O)COc1ccc(NC(=O)N[C@H](C)c2ncc(C)s2)cc1
",2.45902,0.747166661344,2.7005069426476087
"Cc1cc(Cl)cc(C)c1NS(=O)(=O)Cc1ccccc1
",3.89874,0.900164038857,1.9525113198669624
"CCNC(=O)Nc1cccc(COCc2ccc(OC)cc2)c1
",3.5534,0.801737816437,1.7697915212255817
"CS[C@@H](C)C(=O)N1CC[C@H](CSc2ccccc2)C1
",3.3787,0.761772232358,3.0273065782645627
"Cc1ccc(C)c(-n2c(C)cn3c4c(=O)n(Cc5ccccc5)c(=O)n(C)c4nc23)c1
",3.11216,0.450637881459,2.4798082128862173
"CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1cccc(Cl)c1
",3.0075,0.554653186328,3.3528209268683007
"CN(CCOCC1CC1)C(=O)Cc1ccccc1O
",1.8197,0.768646039959,2.1839609899686394
"COC(=O)NC(C)(C)C(=O)NCC[C@H](O)c1ccccc1
",1.3609,0.747015467727,2.6672454767766283
"CC[C@H](C)N(C)C(=O)N[C@H](c1nccs1)C1CC1
",3.0341,0.8810461314210001,3.436075938806267
"Cc1nnc(S[C@H](C)C(=O)N(C)c2ccccc2)n1-c1ccccc1
",3.71932,0.638276706764,2.53080652811442
"[NH3+][C@]1(C(=O)[O-])CCC[C@@H]1CCOc1ccc(CO)cc1
",-0.5215,0.761042153599,3.893554565662619
"Cc1ccc(N(C)C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
",2.29162,0.620686158236,2.298333335617506
"C[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1
",3.7309,0.6965970804739999,3.0276259898225577
"O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1cccc2ccccc12
",3.7415,0.39124438411,2.60906746084758
"C[C@@H]1C[C@]1(O)c1ccncc1F
",1.4481,0.693187967351,3.5621690679427545
"CCOc1ccc(C(=O)N[C@H](C#N)CC)cc1OCC
",2.51598,0.829111102994,2.5172921530240835
"Cc1nn(C)cc1CN1C[C@H](CO)OC[C@@H]1C
",0.31012,0.843632774745,3.473455749586604
"COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl
",3.015,0.669977040272,2.0594382691436746
"C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCc4ccccc4C3)c2)C1=O
",2.1976,0.7978903862119999,2.814664457858594
"C[NH+]1CCC(NCc2ccc(C(F)(F)F)cc2)CC1
",1.4721,0.860867914004,3.3008805835825736
"Cc1cc(NC(=O)C(=O)N[C@H](c2ccc(Cl)cc2)C2CCC2)n(C)n1
",2.97802,0.8146975557780001,2.8207676850224215
"FC(F)(F)Cc1ccccc1Br
",3.5539,0.6855943805689999,2.0227502152539927
"O=C1CC=CC=C(c2cc3ccccc3s2)C1=O
",3.3828,0.71675946641,2.7965308106072992
"COc1ccc(CNc2nc(N(C)C)c3ccccc3[nH+]2)cc1
",2.7356,0.783169230676,3.0086257869598487
"Cc1noc(C)c1[C@@H](C)NCc1ncnn1C(C)C
",2.3146400000000003,0.8974560577940001,3.2317668073432837
"O=C(NC[C@H]1C[C@@H]1c1ccccc1)N1CCOC[C@@H]1C1CC1
",2.6105,0.925754213946,3.3771494509485507
"C[C@H](C#N)Oc1ccc(C[NH+](C)[C@@H](CO)c2cccc(Br)c2)cc1
",2.48828,0.763269002448,4.1969353867012975
"COC(=O)c1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1
",3.20502,0.6645707559449999,2.4463628642354567
"Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
",3.78014,0.770340016402,2.696882878911227
"COc1ccc(C[C@H](C(=O)Nc2cccc(OC)c2)c2nnn[n-]2)cc1
",1.811,0.69670820875,3.285627329613789
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2C)CC1
",3.32052,0.742696368463,2.4358045388302543
"C[C@H](C(=O)NCc1ccc(F)cc1)[NH+](C)Cc1ncnn1C
",-0.3262,0.795666353188,3.8540271878074246
"O=C1N=C(CSc2nncn2-c2ccccc2F)N=C2C=CS[C@@H]12
",2.5073,0.7835372145980001,3.8936629078764105
"C[C@@H](CNC(=O)NCc1nnc2ccccn12)Nc1ccccc1
",2.0291,0.65083313025,2.711480270513773
"CC(C)c1cc(C(=O)N(C)Cc2ncnn2C)c2cnn(C(C)C)c2n1
",2.5363,0.701122753626,2.7925170300920463
"C=CCNC(=O)C[NH+]1CCCC[C@@H]1C1OCCO1
",-0.9011,0.65635481417,4.838969115958784
"COc1cccc([C@H]2C[C@H]2C(=O)N2CC[C@H](OCCC(C)C)C2)c1
",3.4623,0.751357735078,3.1916292173219487
"C=CCn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2ccccc21
",2.1302,0.7670482671459999,3.0375641972058918
"CC(C)[NH+]1CCN([C@@H](C)C(=O)N[C@H]2CC[NH+](Cc3ccccc3)C2)CC1
",-1.0426,0.637698864486,5.09595912402587
"COc1ccc([C@@H](C#N)CC(=O)[O-])cc1
",0.44238,0.7279486969519999,3.092117615614457
"CCC[NH+](CC1CC1)C[C@@H]1CCCC(C)(C)[C@@H]1[NH2+]C
",1.0794,0.6986564823829999,5.615415736250808
"COc1cccc(CC[C@@H]2CCCC[NH2+]2)c1OC
",1.7523,0.8703231485840001,3.6878758933609777
"CONC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1
",2.2925,0.8668513504240001,3.246950095885921
"C[NH+]1CC[C@@H](NC(=O)c2ccncc2F)[C@@H]1c1ccc(Cl)cc1
",1.6322,0.903662845047,4.125751121913143
"CC[NH+]1CCC[C@H]1CN(C)Cc1nnsc1NC
",0.0788,0.7892660053939999,5.004219516237238
"Cc1ccc(OCC(=O)Nc2cc(C)on2)c(C)c1
",2.61736,0.914569693135,1.8998170131906988
"CC(C)C[NH+](C[C@@H](C)C(=O)[O-])C1CCCC1
",-0.1441,0.7077808931039999,5.143615829826004
"CC(C)(C)[NH+]1CCN(Cc2nc3ccc(N)cc3o2)CC1
",0.909,0.8190594031910001,3.621962003743773
"Cc1cccc(C[NH2+]C2CCN(C(=O)C3CC3)CC2)c1C
",1.76784,0.906705234117,3.129527062413916
"O=C(Cc1cn2ccsc2n1)NC1CCCCCC1
",2.7773,0.8717727820450001,2.3405508666014416
"C[C@@H]1CCC[C@@H](n2c(CCl)nc3cccnc32)[C@@H]1C
",4.1673,0.7416131659530001,3.450470469978619
"CC(=O)Oc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]23)c(OC(C)=O)c1
",4.2719,0.253743002969,3.614899954796689
"C=CCN/C(S)=N/C1CC(C)(C)[NH2+]C(C)(C)C1
",1.3308,0.30651867542,4.546835812609787
"c1ccc(-c2nnc(OC[C@@H]3CCCO3)c3ccccc23)cc1
",3.8546,0.710747338621,2.5390602351975424
"CCOCC[NH+](C)[C@@H]1CCCN(Cc2ccccc2)C1=O
",0.7288,0.7644510381559999,3.832023819274779
"Cc1c(C(=O)N2CCN(CCC[NH3+])CC2)cnn1C
",-0.8816799999999999,0.806081898562,2.7654001771965055
"C[C@@H](OC(=O)[C@@H]1CCCN1C(=O)c1ccco1)[C@H]1CCOC1
",1.8524,0.799320522132,3.4874855429815175
"CCn1c(SCC(=O)N[C@H](C)c2ccccc2Br)nnc1-c1ccco1
",4.29,0.5378726790030001,2.725409275559734
"Cc1ccccc1O[C@H](C)CNC(=O)C[C@@H](C)n1cccc1
",3.33132,0.8365837520999999,3.092070156525644
"CC[C@H](O)Cn1nc(-c2ccncc2)nc1CCN1Cc2ccccc2C1=O
",2.3095,0.6840744356999999,3.0821157437871514
"CC(=O)N1CCc2c(nc([C@H]3CCCN(C(=O)C4CC4)C3)nc2-c2ccncc2)C1
",2.5592,0.7825247212399999,3.1342273719938643
"c1ccc(CC[NH+]2CCC[C@@H](c3nncn3C3CC3)C2)nc1
",1.013,0.908715440883,4.444080597449483
"Cc1nn(C)c(C)c1C(=O)NCc1ccc(N2CCCC2)[nH+]c1
",1.38124,0.937011534825,3.2121137374708746
"C=CCN(CC(F)(F)F)C(=O)c1cncc(Br)c1
",3.0346,0.7893403699339999,2.592279849068838
"[NH3+][C@H](c1ncc[nH]1)[C@@H]1CCCc2cccnc21
",1.2078,0.822135789998,4.068477242221627
"Cc1ccc(NC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1C(N)=O
",3.16542,0.6543301135840001,2.2117820882162604
"Cc1cc(Cl)ccc1NC(=O)NCc1ccccc1CO
",3.46242,0.7923701690889999,1.816968001136212
"C[C@@H](Sc1nnc(N2CCOCC2)n1C)C(=O)NC[C@H](C)c1ccccc1
",2.0522,0.73436937205,3.052946200640672
"C/C(=N\NC(=O)c1ccc(CSc2cccc3cccnc23)cc1)c1ccco1
",5.2741,0.261666827841,2.3404975007067463
"SCC1(COc2cncc(Cl)c2)CCOCC1
",2.8404,0.850206689823,2.9546474295642615
"COc1ccc(-c2nc(C(=O)N[C@H](C)c3ccc(F)c(F)c3)cs2)cc1
",4.5879,0.679375769452,2.4612939934704805
"CCN(Cc1ccccn1)c1ccc(C=O)o1
",2.5136,0.7392907881659999,2.610740051228312
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)N[C@@H]1CCC(=O)NC1=O
",-1.7303,0.5426882609120001,4.520969567830631
"CCn1ccc2ccc(NC(=O)C(=O)N[C@H](C)c3cc(C)sc3C)cc21
",4.1554400000000005,0.652341938523,2.908476791152252
"O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1Cl
",3.3081,0.8938108173100001,1.9505988673384331
"C[C@@H]1CC(Nc2cccc(Oc3cnccn3)c2)C[C@@H](C)O1
",3.6368,0.909442890045,3.175446056029367
"Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccn5)CC4)cc3c21
",1.5856,0.463542376373,2.5314820828276368
"O=C(/N=C1/N=N[C@H](c2ccco2)S1)Nc1ccc(Cl)cc1Cl
",5.3721,0.760497014012,3.6923319226116096
"CC(C)CCO[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12
",2.4456,0.771395496746,4.15201513064789
"C[C@H]1CN([C@@H](C)CC(=O)[O-])C[C@@H](C)O1
",-0.3759,0.646024244595,4.010999409443537
"COc1cccc(COC(=O)c2nnn(-c3ccccc3OC)c2C)c1
",2.94992,0.6284846419110001,2.0607317763659463
"Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCCC3)c2)c1C
",2.7033400000000003,0.8468451831630001,2.3254492411902468
"C[C@H](C(=O)[O-])[C@@H](C)[NH+](C)CC1CC([O-])C1
",-2.5855,0.576037493312,6.017316183719558
"O=C(Oc1ccc(-n2cnnn2)cc1)C1(c2ccc(F)cc2)CC1
",2.4386,0.544305649315,2.323042168538514
"N#Cc1nccn1-c1ncncc1I
",1.13858,0.749703235474,3.2983375087690607
"CCOc1ccc(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC
",2.6917,0.5636436862349999,2.684402044652561
"CN(Cc1ccncc1)C(=O)N[C@H](c1cccs1)C(C)(C)C
",4.0719,0.8894487753370001,2.8849833007416765
"O=C([O-])c1nccnc1C(=O)Nc1n[nH]c2ncccc12
",-0.6363,0.67973520447,2.935419005047555
"CC[NH2+][C@H](Cc1cccnc1)[C@@H]1CCO[C@]2(CCOC2)C1
",1.1617,0.8966279004200001,4.9957101532895
"Cc1nn(CC[C@H]2CCC[C@]2(CO)[NH2+]C2CC2)c(C)c1Cl
",1.80044,0.847306008019,4.536682599115628
"N#Cc1ccc(S(=O)(=O)CCn2cc(-c3ccccc3)cn2)cc1
",2.89568,0.71133350952,2.168147854157242
"Cc1cnn(-c2ccc(NC(=O)N3CCOC[C@H]3C3CC3)cc2F)c1
",2.96252,0.922306426477,3.033523321180508
"COc1ccc(N2C[C@@H](c3nnc(NC(=O)C[C@H](C)c4ccccc4)s3)CC2=O)cc1
",4.1995,0.576360445947,3.014802796135585
"CC(C)(C)OC(=O)CN1CCN(Cc2nc(N)c3ccccc3n2)CC1
",1.6713,0.84011674398,2.240781860380416
"C[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2-n2cnnn2)C1
",2.1878,0.8555089129469999,2.681270537505373
"Cc1c(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cnn1C
",2.67302,0.723716873527,3.0187564533606475
"Cc1ccc(NC(=O)N(CCO)Cc2ccccc2)cc1C(=O)N(C)C
",2.72322,0.832689505794,2.014542951002122
"O=C(CCc1ccco1)NCCOc1ccccc1
",2.4074,0.776928527517,1.7619398775904536
"COc1ccc(OC)c(NC(=O)CCNC(=O)N2CC(O)=Nc3ccccc32)c1
",2.8502,0.6875949424510001,2.5229538521028387
"CCOC[C@H]1CCC[NH+](CC(=O)Nc2cc(C)ccc2OC)C1
",1.27352,0.804424888714,3.9878323978519465
"C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)N1CCCCC1
",3.9139,0.7861184593899999,2.6375980822672367
"COC(C)(C)CNC(=O)NC[C@@H](O)c1c(Cl)cccc1Cl
",2.7510000000000003,0.744590916179,2.9804590539888896
"C[C@@H](C(=O)NC1CC1)S(=O)(=O)C[C@@H]1CCCO1
",0.2473,0.788207088987,3.178183636870457
"CCOc1ccccc1Oc1c(C)oc2c3c(ccc2c1=O)OCN(Cc1ccncc1)C3
",5.03952,0.395520965668,2.653204506936582
"CCC(CC)[NH+](C)CC1(CS)CCCCCC1
",2.9601,0.528186516447,4.424834137211634
"CNC(=O)COC(=O)c1cc(C)n(-c2cccc(F)c2)c1C
",2.13604,0.8835967568009999,2.0528333571867563
"CC1(C)CCC(C[NH3+])(O[C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1
",1.9397,0.86578332567,4.3419985561168835
"Cc1cncc(C(=O)N2CCCc3cc(C)ccc32)c1
",3.29144,0.779598152454,2.119137657739616
"CCC[NH2+][C@H]1CCN(c2cc(OC)ccc2OC)C1
",1.2559,0.851117324119,3.59848534777721
"CNS(=O)(=O)c1ccc(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)s1
",2.4407,0.449162618525,2.3511368381680544
"CC[C@]1(C(C)C)NC(=O)N(Cc2cc(C(=O)OC)sc2C)C1=O
",2.69972,0.6585085896399999,3.4610335122412383
"Cc1ccc2ncc(C[NH+](CCO)[C@@H]3CCc4ccccc43)n2c1
",1.7074200000000002,0.756728725952,4.240813442393068
"COc1ccc2c(c1)=C1CCN[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]1[NH+]=2
",-0.3113,0.783844523449,4.049894452388923
"COC(CNC(=O)[C@H](C)n1nc(C)c2ccccc21)OC
",1.6408200000000002,0.828717614025,2.869777725834286
"O=C(NC1(c2ccc(Cl)c(Cl)c2)CC1)[C@H]1COCCO1
",2.5141,0.930719835284,3.0626935915855213
"CCc1cc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)cc1OC
",4.45402,0.695767761255,2.463438007609927
"Cc1n[nH]c(SCC[C@@H]2CCC[C@]2([NH2+]C(C)C)C(=O)[O-])n1
",-0.14408,0.704316986766,5.086902493014832
"Cc1cc(N[C@H](C)[C@H](C)CO)nc(-c2ccccn2)n1
",2.27582,0.875132610309,3.2240509942340463
"C[C@H]1CC[C@@H](C)CN1C(=O)CCCOc1ccccc1F
",3.6317,0.755697002622,2.7692748753373597
"O=C(/C=C\c1ccco1)Nc1nnc2ccccn12
",1.9742,0.729074227151,2.5065439984695725
"CCn1nc(C)cc1-c1nnc(CCC(=O)NC)o1
",0.94002,0.880009812189,2.5286126590542715
"CC[C@@H]1CCC[C@H](NC(=O)Nc2ccc(N3C(=O)CCC3=O)c(C)c2)C1
",3.73872,0.782694679182,3.0249626071682285
"O=C([O-])c1ccc(S(=O)(=O)N[C@@H]2CC[NH+]3CCC[C@H]23)cc1
",-1.852,0.725168466745,4.860062539324342
"CCO[C@H](C)c1nc(CC(=O)Nc2cccc(-c3cn[nH]c3)c2)cs1
",3.8119,0.653778890514,2.992581230172925
"C[C@@H](CNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C[NH+]1CCCCC1
",2.1143,0.757686181884,4.137351886094457
"Cc1ccncc1NC(=O)N1CCC2(CCCC2)CC1
",3.57812,0.828859901239,2.7732567973452795
"Cc1cc([C@@H](C)NC(=O)NC[C@@H](O)C(C)(C)C)cc(C)c1F
",3.20974,0.78735455093,3.2310880094706618
"Cc1n[nH]cc1CNC(=O)C[C@@H]1CCCCO1
",1.29352,0.8383993542020001,3.2460911598242794
"O=C(c1csc(-c2ccc3c(c2)OCO3)n1)N1CCSCC1
",2.7278,0.840949144873,2.4058504577784743
"Cn1c(C(=O)NCc2ccc(F)cc2)cc2occc21
",2.8404,0.790968020406,2.127612961383342
"CC(C)c1ccc(N2CC[C@H](C(=O)NCCc3ccccc3)C2=O)cc1
",3.5218,0.7918413252840001,2.460287238137697
"COc1ncnc2c1nc([S-])n2[C@@H](C)c1nc(C)cs1
",2.11492,0.6932547727689999,3.8921919432338727
"Cc1ccc(NC(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1
",3.35382,0.753020882784,2.105431425849984
"CCC1CCC(C[NH3+])(OC[C@H]2COc3ccccc32)CC1
",2.7601,0.901071002821,3.7544092386403047
"Nc1nc(N2C[C@@H](O)C[C@@H]2C2CCCCC2)cc(-n2cccn2)n1
",1.7644,0.898281692129,3.4878121237117483
"CC[C@](C)([C@@H](CC1CCOCC1)[NH2+]C)N(C)C
",1.0952,0.766632838901,4.489086312455741
"CCCN1CCO[C@@H](c2nc(C)c(I)c(=O)[nH]2)C1
",1.46622,0.835013403066,3.434179419988196
"CC[C@@H]1CCCC[C@H]1NC(=O)Cn1nnnc1C(C)C
",1.8815,0.89851231035,3.1719301151131685
"CCOC(=O)c1sc(C)c2c1N[C@H](c1ccc(Cl)cc1)N(C1CCCCC1)C2=O
",5.785819999999998,0.6103775506069999,3.193650731652592
"CCc1cccc(NC(=O)Cc2nc(Cc3ccc(F)cc3)n[nH]2)c1
",3.2782,0.712292705731,2.2012281592535654
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1cccn1C)[NH+]1CCOCC1
",-0.04718,0.356888355964,3.9754650157454616
"C[C@H](NC(=O)CNC(=O)c1cccs1)c1cccc(N2CCCC2)c1
",2.9555,0.8276513920399999,2.4850735378652318
"COCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)CC1CCCC1)CC2
",1.2715,0.8691549122319999,4.432568132011221
"Cc1cccc2c3c([nH]c12)CCN(C(=O)c1cn(C[C@@H]2CCCO2)nn1)C3
",2.44532,0.7732200687549999,3.106470512796329
"O=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)NCc3ccc(F)cc3)C2)s1
",4.6721,0.538300948931,2.7461372213420514
"Cc1ccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@@](C)(C(=O)NCc2ccc(F)cc2)C3)cc1
",2.95392,0.5284762911590001,3.1227511171686477
"c1nc(N2CCCC[C@H]2Cn2cncn2)c2sccc2n1
",2.3419,0.7436283551899999,3.1843730649779034
"CO[C@]1(C)C[C@@H](N(C)C(=O)NC[C@@H]2CCO[C@@H]2c2ccccc2)C1(C)C
",3.6092,0.850491861397,4.123545649313534
"COC(=O)/C=c1\s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O
",-0.61442,0.6650331132399999,2.724734126941144
"O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccco1
",3.7963,0.7661076127609999,2.1894209358581502
"CCCCS(=O)(=O)N[C@@H]1CCCC[C@@H]1C
",2.2846,0.79308353317,2.8968375953200716
"O=C(Nc1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1
",3.7425,0.8708273798839999,2.07313347926754
"CCc1ccc2[nH]c(=O)c(C[NH2+]Cc3cccnc3)cc2c1
",1.7491,0.758485711455,3.046355328340602
"OCC[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccc(F)cc1
",1.6165,0.838353692478,3.833659511942329
"COc1ccc2[nH]cc(CCNC(=O)NCc3ncn(C)n3)c2c1
",1.3469,0.643062359069,2.552346516364601
"C/C=C(\C)C(=O)N1CC[C@@H](c2ccc(OC)cc2)C1
",2.9773,0.773282010255,2.6413070217007704
"O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1
",3.1841,0.751324454709,3.1593440028384734
"NC(=O)c1cc(OC2CCN(C(=O)NCC(C3CC3)C3CC3)CC2)ccn1
",2.1695,0.768835293629,2.675990131878507
"COc1ccc(F)c(NCC(=O)NCC(=O)N2CCCC2)c1
",0.9848,0.833550677087,1.9802950693455657
"CCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)SC1=S
",5.05574,0.469495138923,2.7191058463609643
"C[C@H](OCC1CC1)C(=O)N1CCC(CC(=O)N2CCCC2)CC1
",2.0526,0.755338803937,2.7196369267334295
"Cc1ccccc1[C@H](CCl)c1ccccc1
",4.36572,0.658458655155,2.2338903422543126
"CCc1nn(C)c(OC)c1CNC(=O)N1CC[NH+](C)C[C@H]1C(C)C
",0.0556,0.8198268175,4.5138480324184265
"COc1ccc(NC(=O)[C@@H]2CCCN2c2nc(C(C)C)ns2)cc1
",3.2776,0.884650660663,2.761460988031549
"CC1=C(/C=N/NC(=O)[C@@H]2C=C(c3ccco3)N=N2)[C@@H](C)N(c2ccccc2)N1
",3.2442,0.60869921603,4.218530991368522
"Cc1ccc(C(=O)NNC(=O)NC[C@H]2C[C@@]23CCc2ccccc23)s1
",2.90462,0.734911785853,3.832210659784764
"CC(C)CS(=O)(=O)CC[C@H]1CCC[C@H]1[NH3+]
",0.8579,0.778580489079,4.237803317646526
"COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
",2.61914,0.790476111399,1.7759575906916931
"Cc1cc([C@@H](C)NC(=O)Nc2ccc(Oc3cccnc3)nc2)c(C)o1
",4.36144,0.68192256277,2.819454597805056
"Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)CNc1ccccc1
",3.34312,0.460869984185,2.3237895921787484
"Cc1ccc([C@H]2OCCC[C@H]2NC(=O)NCc2ncnn2C)cc1
",1.84302,0.902724591768,3.2291879861102206
"Cc1nc(COc2ccccc2C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)no1
",1.53772,0.6358632196149999,3.1197168649060227
"CC1CC[NH+](CCCCNC(=O)N2CCCSCC2)CC1
",1.2299,0.7580381293009999,3.766475146283368
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)Nc1ccc(F)c(C(N)=O)c1
",3.5069,0.7686597200190001,3.1972304251186774
"CCOc1ccccc1C(=O)N1CCN(C(=O)CC2(O)CCCCC2)CC1
",2.455,0.859075497759,2.259179708091768
"O[C@@H](C[NH+]1CCCCCC1)c1cccc(F)c1
",1.318,0.824484187086,4.0140666700283605
"O=C(NC1CC1)c1cc(N2C[C@H]3CC=CC[C@H]3C2)nc2ccccc12
",3.5294,0.8538283237700001,3.1759942590445425
"CO[C@]1(C)C[C@@H](N[C@H](C(=O)NC2CC2)c2ccccc2)C1(C)C
",2.7995,0.8429974804029999,3.651761299427936
"COC(=O)[C@H](C)[C@H](C)[NH2+][C@H]1CC[C@H](C)C[C@H]1C
",1.5721,0.767386835555,4.800306774679448
"C[NH2+][C@@H]1CCCc2sc(-c3cc(Cl)cs3)nc21
",3.0956,0.891419785471,4.336766827014232
"Cc1ccccc1[C@H](C)NC(=O)[C@H](C)[NH+](C)Cc1nnc(C)n1C
",0.71254,0.834167402104,4.097232555296192
"CC[C@H]1Cn2c(C(=O)NCCOC)cc3cccc(c32)O1
",2.1885,0.860685469827,3.014547460582299
"CCOC[C@H]1CCN(C(=O)N[C@@H](CC)c2ccc(OC)cc2)C1
",3.2143,0.8262580494600001,2.84411878838449
"CC(=O)C[C@H]1CCCN1C(=O)c1cc(F)c(F)c([O-])c1F
",1.7612,0.805123531005,3.450409878164715
"C[C@@H]1CCC[C@@H](N(C)C(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)C1
",3.0256,0.8344253203190001,2.969061936691493
"CCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
",3.4441,0.470088892545,1.8616434374741804
"O=C(c1cnc2nc([O-])[nH]c(=O)c2c1)N1CC=C(c2ccccc2Cl)CC1
",1.9746,0.734706512087,3.0111373504494097
"Cc1nsnc1CSCC(=O)N(C)Cc1cccc(F)c1
",2.87742,0.8127720306039999,2.559006853808961
"CCC(CC)(CNC(=O)[C@H]1CSC(=O)N1)c1ccccc1
",2.6856,0.8457677638609999,3.168293236331971
"C#Cc1cccc(NC(=O)C[NH+](C)Cc2nnnn2C2CC2)c1
",-0.3573,0.74053272645,3.893956926733429
"COc1ccc(NC(=O)CN2CCO[C@H](C#N)C2)c(N)c1
",0.44028,0.7968168375910001,2.929052819122063
"COc1ccc([C@H]([NH3+])c2n[nH]c(CO)n2)cc1
",-0.3631,0.697891357156,3.5281629219906847
"Cc1ccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1C
",3.18854,0.732130532245,1.8969462368258403
"C[C@@H]1c2ccc(F)cc2CCN1C(=O)C[C@H](O)c1cccc(F)c1
",3.5342,0.912676330009,3.026716424187393
"O=C(NCc1nc(-c2cccs2)n[nH]1)N[C@H](CCO)c1cccs1
",2.5176,0.517027817993,3.138448182601685
"C#CCNC(=O)CNC(=O)c1ccccc1
",0.1658,0.722639056868,1.8317700138098691
"COC[C@@H]1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1
",2.01648,0.8102458404549999,2.655633021512708
"Fc1ccc(NC(=S)N(Cc2ccncc2)C[C@H]2CCCO2)cc1Cl
",4.2521,0.754021018886,2.7352543070960014
"COc1ccc(-c2sc(N)nc2C(=O)[O-])cc1OC
",0.773,0.902212608014,2.6133214287316164
"O=C(CN1CCO[C@@H](c2ccsc2)C1)NOCc1ccccc1
",2.3694,0.825944228073,2.869259812218983
"CCOc1ccc2ccccc2c1C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
",4.4657,0.556138954855,2.9459469122569235
"C[NH+](C)[C@H](C[NH2+]C[C@@H]1CNc2ccnn2C1)Cc1ccccc1
",-0.7559999999999999,0.6578283745019999,5.063029133699336
"Cc1ccc(C(=O)Nc2ccc(N3CCC([NH+](C)Cc4cn(C)nc4C)CC3)cc2)c(C)c1
",3.28136,0.600746517367,3.512265704406808
"Cc1ccc(C[NH2+]C2CCCC2)s1
",2.06252,0.765295586402,3.7815417743003237
"CCc1ccccc1-n1cc([O-])c(C(=O)N(C)C[C@@H](C)C(=O)NC)n1
",0.9624,0.8580974587029999,3.3911138093584436
"O=C(Nc1nc(-c2ccncc2)cs1)c1sc2ccccc2c1Cl
",5.3255,0.511417362922,2.16205104574826
"C[NH+](CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1N1CCCCC1
",2.2385,0.5690422813780001,3.3040761925050983
"CS(=O)(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
",-0.1668,0.807299978147,2.419503333600357
"COC(=O)[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(-c2ncc(C(C)C)o2)cc1
",3.9282,0.750842072928,3.1957422335551247
"O=C(Cn1c(-c2ccccc2)nn(-c2ccccc2Cl)c1=O)NCCF
",2.4401,0.719975292559,2.3110739801081515
"CC(C)[C@H](NCC(=O)N1CCC[C@@H](C(F)(F)F)C1)c1ccccc1
",3.7742,0.857046290817,2.9619643315039568
"COc1ccc([C@H]2CCCN2C(=O)c2cccc3ncccc23)cc1
",4.2207,0.6922298440350001,2.334598353460596
"CCN(C[C@@H]1CCCO1)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C
",2.17792,0.795416587852,3.140453529824537
"C[C@@H](O)c1cccc(N(C)C)c1
",1.8059,0.727085434948,2.3292936707887346
"CC(C)(CCC#N)C[NH2+]C[C@@H]1CC[NH+](C2CC2)C1
",-0.053020000000000005,0.673982515248,5.920590394065293
"COCC[NH+]1CCC[C@@H](NC(=O)N[C@](C)(CO)C2CCCCC2)C1
",0.3106,0.550384580481,4.790560665285748
"CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C[C@H]1C
",2.3824,0.806716974225,2.679684642878754
"CO[C@@H](CNC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1)c1ccc(F)cc1
",3.5377,0.7649989308990001,2.9554994882921233
"Cc1occc1C(=O)NC1CC[NH+]([C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1
",1.69452,0.721958932578,4.538616899778806
"[NH3+][C@@H]1CC[C@@H](N2Cc3ccccc3C2)C1
",1.1652,0.738575028229,3.7172842267374353
"Nc1nc2ncc(-c3ccc(F)cc3)c(N)n2n1
",1.0948,0.676609348242,2.4289656522362577
"Cc1noc(-c2ccc(N3CCCC[C@H]3C(=O)[O-])[nH+]c2)n1
",-0.032080000000000004,0.809526757939,4.265443614428452
"CCC(CC)C1(C[NH2+]C2CC2)CCCC1
",2.7088,0.690822846993,4.139114437485235
"CCc1ccccc1OCC(=O)NCC(N)=O
",0.2293,0.759595781158,1.7944446505803278
"Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1
",2.77732,0.301627280062,2.4061723064107556
"O=C(C[NH+]1CCC(=Cc2ccccc2)CC1)NCC(=O)c1ccccc1
",1.7478,0.786773616648,3.1962369793422027
"C[C@@H](C(=O)Nc1cc(F)c(F)cc1Cl)c1ccsc1
",4.4219,0.799527308812,2.7390913635563017
"CCOc1ccc(N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@H]4[C@@H](c4ccccc4)N3C2=O)cc1
",1.3008,0.632079075231,4.078385648775298
"O=C(NCc1ccnc(OC2CCC2)c1)N[C@@H]1CCCn2ncnc21
",1.9387,0.870860206086,3.253844507306749
"C[NH2+]Cc1cc(C)ccc1OCC(C)(C)C(=O)[O-]
",-0.15688,0.788371739569,3.6234346567611455
"N#Cc1cc(NC(=O)Cc2ccccc2Cl)ccc1N1CCC(O)CC1
",3.3539800000000004,0.849781542225,2.1737856225197945
"CCOc1ccc(Cl)cc1[C@H](C)N[C@@H]1CCN(c2cnn(C)c2)C1=O
",2.9283,0.8503427534010001,3.2553679185357343
"Cc1c(C(=O)N[C@@H](c2nc(-c3ccncc3)no2)C(C)C)cnn1C(C)C
",3.34452,0.703033275723,3.0768056481419963
"C[C@H]1CCCCN1C(=O)Cn1c(CCCNC(=O)c2ccncc2)nc2ccccc21
",3.1949,0.587802002932,2.729829851444835
"CC[C@H](c1ccncc1)N(C)C(=O)Nc1cnccc1C
",3.40002,0.917123681186,2.8757310459799506
"Brc1ccc(OCC[C@@H]2CCCC[NH2+]2)nc1
",1.7289,0.922220921996,4.06933828931188
"O=C(Oc1ccc(F)cc1)c1cc2ccccc2o1
",3.7911,0.501363934684,1.7727543980699725
"CCC1=NN(C(=O)COc2c(C)cc(C)cc2C)[C@@](O)(C(F)(F)F)C1
",3.23986,0.884527282823,3.210520041361736
"COc1ccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1
",3.09334,0.520665832531,2.5651772001590043
"COc1c(F)c(F)c(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c(F)c1F
",5.4096,0.38898856968,2.2252577307517183
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1
",3.67378,0.601760708053,3.0005489196422506
"N#C/C(=C\c1cccc(OC2CCCC2)c1)c1ccc(C(F)(F)F)cn1
",5.4859800000000005,0.659813487721,2.4955571401913126
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2Cl)c1
",4.3332,0.708311988789,2.7649435344601154
"CCOc1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1
",1.8281,0.8202770968800001,3.74180224853575
"CC[C@@H](C)C(=O)NCCOc1ccc2c(c1)OCO2
",1.9564,0.803215113089,2.450682783674644
"CCN(Cc1ccoc1)C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1
",1.9713,0.835802420899,3.6181668196346353
"Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
",3.36192,0.759125374837,3.207457765767212
"Cc1cc(N2CC[NH+](C/C=C/c3ccc(C#N)cc3)CC2)nc(C)[nH+]1
",0.80252,0.913817925633,4.318791620792027
"C[C@H](c1ccccc1)[NH+]1CC[C@H](NC[C@](C)(O)c2ccco2)C1
",1.4951,0.7643445555539999,4.752603834921609
"C[C@H]([NH2+]C1CCOCC1)c1ccc(OCC(=O)NC2CC2)cc1
",1.1474,0.8023125305519999,3.454872214522563
"CC(C)(C)c1csc(CSc2cc(N)cc(F)c2)n1
",4.4542,0.642355376568,2.652199831098482
"Nc1cccc(NCc2nc3ccccc3[nH]2)c1
",2.7572,0.611164971805,1.9784177481980123
"O=C1c2c(c3c(c4cc5c(cc24)OCO5)CCCCC3)[C@H]1OC(=O)C(F)(F)F
",4.1803,0.517215235093,3.4642514140240848
"C[C@@H](NC(=O)C1C2CC3CC(C2)CC1C3)c1ccncc1
",3.3311,0.907963418268,3.9723674539756746
"CC(=O)N[C@H]1CCCN(C(=O)CN2CCO[C@H](Cn3cccn3)C2)C1
",-0.289,0.81779338446,3.239284511942328
"Cc1cc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)nc(C(C)C)n1
",5.07976,0.639577448685,2.7419330831242017
"O=C(Nc1nnc(/C=C/c2ccc3c(c2)OCO3)s1)c1ccco1
",3.2825,0.770256414764,2.5302373543692163
"O=[N+]([O-])c1cccnc1SCc1nccn1CC(F)(F)F
",3.0409,0.475685976641,2.7099897742783234
"Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)cc1
",1.96102,0.933457614674,2.514817636897323
"Cc1cc2oc(=O)cc(CNC(=O)C3CC3)c2cc1C
",2.43604,0.872001507956,2.075329221964864
"Cc1[nH+]ccn1CCC(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cccnc2)C1
",1.46582,0.656055857321,4.421130315394404
"COc1cccc(C(=O)Cl)c1CC#N
",2.14028,0.719626441902,2.4014149986476028
"O=C1Nc2ccccc2S[C@@H]1CC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21
",2.1425,0.7690598351379999,3.3441331074916483
"CCN(CC)C(=O)c1cc(NC(=O)c2ccc(F)c(F)c2)c(=O)n(C)c1
",2.3978,0.887032764568,2.216955203749375
"CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H]1CCCN1C(=O)c1ccc(Cl)cc1
",5.8744,0.424728970827,2.656731486484025
"CCC[C@](C)([NH2+][C@H]1CCOC2(CCCC2)C1)C(=O)[O-]
",0.3503,0.800573952902,5.250385507916384
"C[C@H]1C[C@H](C)CN(C(=O)Nc2cc(F)cc(F)c2)C1
",3.4746,0.812494962334,2.8123839944381324
"O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Br)cc1
",3.3019,0.8979105312100001,2.0742950640009643
"N#C/C(=C\c1ccccc1)C(=O)N(c1ccccn1)C1CCCCC1
",4.3544800000000015,0.591871737961,2.4627342709500883
"C[NH+](CC(=O)[O-])[C@@H]1CCC[C@@H]1O
",-2.8356,0.505997905284,5.6704727032465545
"[NH2+]=C(SCc1ccc(Cl)s1)N1CCOCC1
",1.082,0.658133355779,3.2537264017697365
"Nc1cn2ccnc2c(C2CC2)n1
",1.1889,0.7147549207580001,2.9943008726699496
"COCC[C@H](Cc1cccc(Br)c1)C(=O)NC1CC1
",2.9229,0.8293281931730001,2.5624048446325554
"CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1
",4.4629,0.5828538670260001,2.7632950311664377
"Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
",0.22122,0.5325909106050001,3.1548303625808214
"C[C@H](C(=O)Nc1ncccn1)[NH+](C)Cc1ccccc1N1CCOCC1
",0.3551,0.7993069077860001,3.765652149844733
"COC[C@H](C)N1CCN(C(=O)c2ccc(C(=O)N(C)C)cc2)CC1
",1.1811,0.822029778534,2.45289321756672
"C[C@]1(COc2ccc(C(=O)N3CCC(Cn4cccn4)CC3)cn2)CCC[NH2+]C1
",1.5728,0.808661663665,3.8341057299971455
"CC(C)[NH2+]Cc1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1
",0.0257,0.818243258153,5.147301458425028
"CC(C)c1cc(Nc2cccc(C[S@](C)=O)c2)nc(C(C)C)n1
",4.3455,0.819153445441,3.0838010856514337
"C[C@@H](c1cccc(O)c1)N(C)C(=O)N[C@@H]1CCCc2cc(OC(F)F)ccc21
",4.7736,0.738765628668,3.2064109387715427
"CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)c1ccc(-n2ccnc2)nc1
",1.2013,0.825788996728,2.9665512714017304
"NC(=O)COc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
",3.6711,0.708256981654,1.92412013430676
"C[C@@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccccc3Br)ncn2)C1
",4.4522,0.531594288862,3.1146275261441083
"CC(=O)Nc1c(C)cc([N-]S(=O)(=O)c2cnc(Cl)c(C)c2)cc1C
",4.01276,0.797905447448,3.3673683809130948
"Cc1cc(C(=O)OCc2nc(N)c3ccccc3n2)c2ccccc2n1
",3.42562,0.560868505836,2.133506412540584
"Cc1nc(S(=O)(=O)N(C)C2CCCCC2)cn1C
",1.68172,0.847031697633,2.5165093035429362
"O=C(NCCOc1ccc(Cl)cc1)c1n[nH]c(=O)[nH]1
",0.5602,0.711192562257,2.3582233024988764
"CC[C@H](C(=O)OC)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
",3.1265,0.6963111273389999,2.7505640530002946
"COc1ccc([C@@H]2SCC(=O)N2c2ccccc2)cc1OC
",3.4824,0.846583582727,2.419314340194028
"CCC(=O)Oc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1
",2.2712,0.662843986925,2.2679740627312786
"CC(=O)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
",3.7999,0.8645457600799998,3.274589848907622
"C[C@H]1C[C@H](NC(=O)c2csc(C#CCO)c2)CC[C@H]1C
",2.6464,0.820158722729,3.7088510581092753
"O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2c2ccccc2Cl)cc1
",3.2667,0.56518611337,2.7589816420614888
"Fc1ccc(COC2CC[NH+](Cc3nc(-c4ccsc4)no3)CC2)cc1
",2.7013,0.7176228511120001,3.4347140049481766
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)Cc1ccc(F)c(F)c1
",2.22332,0.611169008985,3.681152105888688
"CCCc1cc(NC(=O)N[C@@H](C)CN2CCOCC2)n(C)n1
",1.2148,0.838580510486,2.909147768056489
"CC(=O)N[C@H](C(=O)N[C@@H]1CCCc2ccc(F)cc21)C1CCCC1
",3.0142,0.8808286745559999,3.0396242245520853
"Cc1ccncc1NC(=O)c1ccccc1[N+](=O)[O-]
",2.55052,0.6746122848430001,1.8849310915651556
"Cc1cc(NC(=O)[C@@H](C)Sc2ccccc2Br)no1
",3.86482,0.8306934740340001,2.6422788649518587
"CC1(C)CC[NH+](CC[NH2+]Cc2ccco2)C1
",-0.3422,0.682966075213,5.445897031217524
"COCC/[NH+]=C(/N)SCc1nc(C)cs1
",-0.27358000000000005,0.440993116631,3.9326682836390816
"CC(C)(C)c1c(N)nnn1-c1cccc2c1CCCC2
",3.0258,0.856765494261,2.693664421765064
"CC[C@@H](C)NC(=O)N1CCC(O)(C(F)(F)F)CC1
",1.8837,0.808192314012,3.0858229158965433
"Cc1ccccc1C1(O)CC[NH+](Cc2cnn(C3CCCCC3)c2)CC1
",2.76322,0.881590746883,3.5770444692207466
"C[C@H](Cc1nc2ccccc2s1)[NH+]1CCC[C@H](Cc2[nH+]ccn2C)C1
",1.9175,0.7493645709119999,5.236647683600187
"CC(C)[C@@](C)(O)CNC(=O)c1c(Cl)ccc(Cl)c1Cl
",3.7836,0.80323408076,2.976448403768837
"CC(C)CC1(C[NH2+][C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1
",1.7847,0.810885810308,3.740199988054824
"C[NH+]1CCCCC[C@@H]1C(=O)NCCc1noc(C2CCCC2)n1
",0.8432,0.856292565368,4.161336596385904
"CCC(CC)(Nc1cc2ccccc2c(=O)[nH]1)C(=O)[O-]
",1.2487,0.8683230526610001,3.0845552359508783
"CN[C@H](c1cnccn1)C(C)(C)[NH+]1CCCCCC1
",0.9746,0.8628618065350001,4.403326373418235
"Cc1nn(CC(=O)N[C@@H](CO)c2ccccc2F)c(C)c1Cl
",2.14224,0.88795443502,2.7153856588753467
"COCc1ccc(C[NH+]2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)o1
",1.544,0.7487712719030001,3.9870883580961745
"C/C(=N\NC(=O)CNC(=O)c1ccccn1)c1ccccc1
",1.3518,0.652139269474,1.9370244560878564
"Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2C)cc1
",4.21494,0.545335410856,2.798991106284033
"COc1ccc([C@@H](C)[NH2+][C@H]2CCO[C@]3(CCSC3)C2)c(OC)c1
",2.3829,0.8957230249629999,4.959876957759882
"Cc1cc(C)n(/N=C/c2ccccc2)c(=O)c1
",2.34734,0.724405645192,2.2417531203020946
"COc1cc(F)ccc1-c1ccnc(Cl)n1
",2.9447,0.7479337195260001,2.0533177061175643
"N#Cc1cc2c(=O)n(CC[C@@H]3CCCC[NH+]3Cc3ccccc3)ccc2[nH]c1=O
",1.58918,0.7013556859029999,4.197802592891309
"CC(=O)C[C@H]1CCCCC[NH+]1C1C[C@H](C)C[C@@H](C)C1
",2.6177,0.830438237366,5.025309588134912
"CC(C)[NH+](C)Cc1cccc(Br)c1
",1.8722,0.831505600939,3.870717765983128
"O=[N+]([O-])c1c(Nc2ccccc2F)ncnc1N1CCCc2ccccc21
",4.3518,0.5235143660279999,2.3175401630214534
"CC[C@H](NC(=O)N1CCOC[C@@H]1CC(C)C)c1ccncc1
",2.9892,0.900391465115,3.2293011738953705
"CCOC(=O)C[C@@H](C)CNC(=O)N1CCO[C@@H](c2ccsc2)C1
",2.4203,0.807746700381,3.3311647055442557
"CC[NH+]1CCN([C@H](C)CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)CC1
",1.29714,0.8126120464579999,3.805380449761429
"Cc1ccc(NC(=O)c2cc(-c3ccccc3)nnc2[O-])cc1C
",3.0863400000000003,0.7948335498010001,2.3074692293293837
"N#Cc1nc(NC(=O)c2cc(F)c(Cl)cc2Cl)[n-]c1C#N
",2.48036,0.854377793468,3.5895982763026137
"CCCCCN(CCO)C(=O)[C@@H]1CCO[C@@H]1C
",1.4225,0.695126966162,3.3412220343656536
"COC(=O)[C@@H]([NH2+][C@@H](C)c1ccccc1Cl)c1ccccc1
",2.8787,0.8564582336750001,3.4941233759892514
"CC(C)CC1(C(=O)N[C@@H](C)CC[NH3+])CCCC1
",1.7296,0.736455578146,3.7175816928936936
"CCc1cnc([C@@H](C)NC(=O)Nc2nc3c(s2)COCC3)s1
",3.1174,0.886245299343,3.401378076457764
"CCC[C@H](C)NC(=O)[C@H](C)N1CCC([NH3+])CC1
",0.386,0.748350672912,3.6268261117868454
"CC(C)=CCN1CC2(CC[NH+](Cc3cc([O-])n4nc(C)cc4n3)CC2)CC1=O
",0.47492,0.7951134404970001,4.880372933011428
"C/C(=C/C(=O)OCCNc1ncccn1)c1ccc(F)cc1
",2.6743,0.5026738112520001,2.29163104949445
"O=C([O-])c1c(F)cccc1NC(=O)c1ccc[nH]c1=O
",0.1298,0.8524581476299999,2.5391074037830474
"CSC(=N/N=C(\Nc1ccccc1)c1ccc(N(C)C)cc1)SC
",4.6083,0.470422725476,2.749511763266037
"C[C@@H](CNC(=O)N[C@@H](CO)c1ccc(Cl)cc1)Oc1ccccc1
",3.1401,0.7098164272509999,2.7326773919728997
"CCC[NH2+]CCc1c(C)nn(-c2ccccc2C)c1C
",2.31346,0.805831925038,3.1387984876991304
"CCCC[C@H](CO)Nc1ccnc(C(=O)N2CCOCC2)c1
",1.517,0.80623743189,2.7902769775566654
"CC[NH+](CC(C)(C)O)CC1(C[NH2+]C)CCCCCC1
",0.1959,0.583657980615,4.9435508310119225
"CC[C@@H](C)[C@](C)(O)CNC(=O)[C@H]1COc2ccc(F)cc2C1
",2.2901,0.878747959975,3.5517025759485494
"[NH3+][C@H]1C=C[C@H](C(=O)NCCCn2ccc3ccccc32)C1
",1.3342,0.638378517182,3.7398836427300117
"CN1C(=O)C[C@H](N[C@@H]2CC[NH2+]C2)C1=O
",-2.331,0.518198886943,4.749807056724096
"Cc1cccc(NC(=O)N2CCCSC[C@H]2C[NH+]2CCCC2)c1
",2.01312,0.8916219530509999,3.9843721205866487
"CN1C(=O)C[C@H](C(=O)Nc2cccc3ncccc23)[C@@H]1c1cccnc1
",2.7879,0.786400723742,3.026177072921654
"CNC(=O)NCCc1nc(C(C)(C)C)cs1
",1.9121,0.854176943272,2.445476561215953
"CC(C)[C@H](C#N)OC(=O)[C@H](C)CCc1cccc(F)c1
",3.48578,0.7312965554530001,3.2648785583366102
"C=CCNc1nc(Cl)cc(COC)n1
",1.8743,0.6032253133609999,2.6877941951595936
"NC(=S)CC(=O)NC1CCCC1
",0.7214,0.649558391273,2.2246478551141315
"CCOc1cccc([C@@H]2OCCC[C@@H]2C[NH2+]C)c1
",1.7462,0.870273206676,3.7266170449528655
"CC[C@@H](O)[C@@H]1CCCC(C)(C)CC1
",3.3638,0.639993508817,3.2005755532470412
"Cc1ccc(CC(=O)NC[C@H](C)[NH+]2CCC(C)CC2)cc1O
",1.06262,0.7721765178059999,3.910524788761853
"CC[NH+]1CCC[C@H]1CNC(=O)N[C@@H](CN1CCCC1=O)c1ccccc1
",0.7165,0.6831325971100001,4.255147015917762
"CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1
",2.527,0.668066091917,3.798494634091617
"C[C@@H](NC(=O)Cn1cccn1)c1cccs1
",1.822,0.884374812885,2.643643185063677
"Nc1ccc(F)cc1NC(=O)Cn1cnc2ccccc21
",2.3963,0.7255393874860001,1.9802928512013995
"Nn1c(N/N=C/c2ccco2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
",3.0685,0.226904248457,2.557469018781079
"CC[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(F)c(NC(C)=O)c1
",3.8744,0.762103849906,2.8004535775856745
"O=C(NC(c1ccccc1)c1ccccc1)N1CCCSC[C@H]1CN1CCOCC1
",3.6253,0.774214546866,2.899188512473451
"O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCN(S(=O)(=O)c2cccs2)CC1
",2.5692,0.621028914845,2.369765279422541
"COc1ccc(N2C[C@@H](NC(=O)Nc3cccc(F)c3)CC2=O)cc1
",2.7613,0.8917245113779999,2.3884973190136614
"CC[NH2+]Cc1cc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2)cs1
",1.1079,0.8972762017229999,4.395396124615647
"CC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3ccccc3Br)[C@H]1C2
",4.1571,0.622451031096,3.990673535718432
"CCc1nn(C)cc1NC(=O)NCc1ccccc1OCC1CC1
",3.093,0.8102963108069999,2.399888233854272
"Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)nn2)cc1F
",2.88852,0.691612446089,2.283940766539459
"COc1cc(C)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
",4.32792,0.844673923961,1.7363942273002522
"COc1ccc(S(=O)(=O)c2nc(-c3cccc(OC)c3)oc2N2CCCCC2)cc1
",4.1819,0.5595547760149999,2.264124122183629
"CNC(=O)CN(C)C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C
",2.07426,0.811304327228,2.3553647007312666
"Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(F)cc3)nnc2-c2ccccc2)cc1
",3.93512,0.32417373648000003,2.08145108588395
"CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N(C)Cc2ccccc2F)c1
",3.438,0.793166417945,2.0793699290241
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC([NH+]2CCCC2)CC1
",2.32502,0.889393428943,3.5734244287349157
"CCN(C(=O)Nc1cc(NC(C)=O)c(F)cc1F)[C@H](C)c1cccc(OC)c1
",4.5468,0.72576862714,2.7324768099140044
"CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C)C(=O)OC
",2.452,0.761685674709,3.2117716988310523
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)s3)o2)cc1
",2.8779,0.644160241041,2.41985273106879
"C[C@H](O)[C@@H](C)[NH2+]C[C@](C)(O)CO
",-1.9376,0.420106190566,5.13840308786194
"COc1ccc(C2=N/C(=C/c3ccccc3)C(=O)O2)cc1
",3.0397,0.6334198221540001,1.9263939356906832
"CC[NH2+][C@H]1CCC[C@H]1c1nc([C@@H]2CSCCO2)no1
",1.0935,0.908356873472,5.009974590857738
"CC(C)(C)OC(=O)NCCNC(=O)C1=CCCCO1
",1.3216,0.763808514243,2.534065511571855
"COc1ccc([C@H](O)[C@@H](C)[NH2+][C@@H]2CCCc3cc(OC)ccc32)cc1
",2.7667,0.843862944737,3.7843696207022495
"O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.5914,0.7278733050499999,3.1586619529430218
"CCc1cccc(S(=O)(=O)N(C)c2ccccc2C(N)=O)c1
",2.173,0.920118622933,2.009206434109835
"C[C@H](O)CNC(=O)c1cccc(OCc2cccc([N+](=O)[O-])c2)c1
",2.2844,0.599980709175,2.375242189490318
"Cc1nc2n(n1)C[C@@H](NC(=O)[C@H]1CCO[C@@H]1C)CC2
",0.44252,0.859096845519,4.001173034081184
"CC(=O)Nc1cccc(NC(=O)N(C)[C@@H](C)CC#N)c1
",2.41088,0.883815317966,2.6341009175928463
"COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1
",4.037,0.44074320079,2.13759829500017
"CC1(C)CN(C(=O)c2ccc(Cl)cc2O)CC[S@@]1=O
",2.0287,0.867437268236,3.3835637791497586
"CC[C@@H]1CC[C@@H](c2noc([C@](C)(N)C(F)(F)F)n2)C1
",3.0995,0.910006696668,3.9667048591188903
"CCc1c(C)nc(-c2ncc[nH]2)nc1NN
",1.02312,0.535455707875,2.855902321502178
"Cc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCc2ccccc2Cl)n1
",3.95322,0.518643570123,2.378977247749214
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H]2C[C@@H]2C)C1
",3.35542,0.7803880173190001,3.4037940974572294
"NC(=S)c1ccc(C(F)(F)F)nc1N1CCCSCC1
",2.6779,0.8449948498700001,2.7086220890977297
"O=c1ccc(C(F)(F)F)cn1Cc1coc(-c2ccccc2)n1
",3.5704,0.723017472191,2.2721324356957275
"CSc1ncc(C(=O)NC[C@H]2CCC(=O)N2)n1-c1ccccc1
",1.6026,0.8238896371,2.9174799068302555
"C[C@@H](C(=O)N1CCCC[C@H]1C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
",2.3402,0.802134697061,4.130844865986618
"COc1ccsc1S(=O)(=O)N[C@H](C#N)C1CCCCC1
",2.50748,0.904216493413,3.2859183168602453
"CN(Cc1cccs1)C(=O)c1nn(C)c2ccc(Cl)cc2c1=O
",2.9206,0.7252967755679999,2.3650751095122957
"Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1F
",3.26852,0.845504273783,2.252187448993753
"CCCCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
",3.8605,0.68630681796,1.5320887240227865
"O=C(Nc1ccccc1)c1cccc(NC(=O)c2c3c(cn2-c2ccccc2)CCC3)c1
",5.4706,0.435580026777,2.2266042955874266
"COc1ccc(-n2c(N)c(C#N)c(C)c(/N=N/c3ccc(Cl)cc3)c2=O)cc1
",4.6772,0.620488649256,2.6372353553135515
"O=C(CCn1cncn1)N1CCC[C@H](c2[nH+]ccn2Cc2ccccc2)C1
",1.7383,0.673109080665,3.5918203789112257
"CC(=O)N1CCC(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)CC1
",3.51262,0.8694399119410001,2.12034354386895
"CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3nc(CC(N)=O)cs3)cc2C1
",3.6357,0.830707453925,3.0329770495709183
"COC[C@H]1CCCN(C(=O)Nc2cccn(Cc3ccccc3)c2=O)C1
",2.7869,0.891551594796,2.6068297911522507
"Cc1cc(C)c(CNC(=O)Cc2c(C)[nH]c3ccccc23)c(=O)[nH]1
",2.64036,0.687686459719,2.320512482520444
"O=C(Cc1cccc(O)c1)N[C@H]1C[C@H]1c1cccc(Cl)c1
",3.2604,0.8955181572650001,2.7554922808132414
"O=Nc1ccc(Br)cc1
",2.847,0.61512878068,2.2186643149178646
"Fc1ccc(CSC2=NC=NC3=NC=N[C@@H]32)c2ccccc12
",3.4615,0.819705983721,3.606053173668245
"C[C@H]1SC(=S)N(CC(=O)Nc2nccs2)C1=O
",1.3304,0.859289903958,3.056878327064334
"CCCCn1nnnc1CSc1ccc(N)c(F)c1
",2.4868,0.649821131997,2.4661848409604143
"N#CCCn1ccc(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1
",1.96258,0.573451834063,2.7719798943219605
"Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4cccc(F)c4)s3)CC2)cc1
",2.7488200000000003,0.584202386132,2.282091990315683
"O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2)C31CC1
",1.9464,0.472873338847,5.113371050403868
"C[C@]1(C(=O)NCc2ccc(F)cc2)Sc2ccccc2NC1=O
",2.945,0.843076295537,2.694728761052956
"Cc1ccc2c(C)ccc(C)c2n1
",3.16006,0.584694891027,1.808062826931902
"C[C@H]([NH3+])Cc1ccc(OCC(F)(F)F)cn1
",1.1956,0.8624008137870001,3.482607896893809
"O=[S@@](Cc1nc(-c2ccsc2)no1)C(c1ccccc1)c1ccccc1
",4.8364,0.459394077963,3.0040358570863166
"CCCN([C@H](C)C(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
",3.8743,0.535292030879,2.8305974929068536
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(=O)[nH]c1
",1.2108,0.8602494355689999,2.938216725065073
"COc1ccc(NC(=O)NC[C@H](C)N2CCc3ccccc32)cc1OC
",3.2765,0.820730071987,2.5252537662042247
"Cc1ccc(-c2ncco2)cc1NC(=O)c1cc(C(C)C)[nH]n1
",3.74882,0.746078516496,2.5375653351040106
"CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c(=O)c32)cc1
",2.7154,0.656527720468,3.684358653465424
"CC[NH+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1
",3.054,0.482574605588,4.1001023652115265
"O=C(c1cn2ccsc2n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1
",4.06,0.468949455253,3.15937765254792
"Cc1cc2c(NCCCC(=O)NC3CC3)ncnc2s1
",2.4704200000000003,0.801497969793,2.359261544379292
"CC[C@H](C(=O)NNC(=O)Nc1ccc(C)c(C)c1)c1ccccc1
",3.64994,0.73114102861,2.4109322009713736
"CC(C)(CNC(=O)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)[C@H](O)c1ccccc1
",2.041,0.5914843071399999,3.0691221591371423
"C[C@@H]1C[C@@H]1C(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)C[NH+]2C
",2.2334,0.875725138754,4.617917972899679
"Cc1nc(C)c([C@@H](C)N(C)C(=O)c2cccc(OCc3cccnc3)c2)s1
",4.56714,0.6000351717979999,2.7881053485468548
"CCCOc1ccc(-c2csc(NC(=O)[C@H]3COc4ccccc4O3)n2)cc1
",4.3774,0.641344414431,2.611068214081083
"C[C@@H](O)CN(C)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
",0.7776,0.737353779391,3.8852956249582817
"CCc1nc(C[NH+]2CCCN(C(=O)[C@@H](C)COC)CC2)cs1
",0.6052,0.848531138161,4.5565577495777525
"Cc1cccc(N2CCN(c3ncnc4sccc34)CC2)c1C
",3.63474,0.701582472671,2.2105142850289425
"CCC[NH2+][C@H](Cc1ccc(Cl)cc1Cl)[C@]1(C)CCCO1
",3.447,0.8362644483380001,4.2894482469813
"CC(=O)N1CCCc2cc(NC(=O)c3cccc(C)c3)ccc21
",3.54642,0.9002699915510001,1.8768034416128876
"Cn1c(CNc2cc(-c3ccco3)ccc2F)nnc1-c1ccccc1
",4.4933,0.5519905409920001,2.2465147121357263
"CC[NH+]1CCN([C@H](C)CNc2ncnc3sccc23)CC1
",0.7121,0.868864202761,4.206263715311176
"O=C(NCCc1csc2nc(-c3cccs3)nn12)c1cccc(C(F)(F)F)c1
",4.5106,0.492361878642,2.5326740831242014
"CCC[C@@H](C)C[C@@H]([NH2+]C)[C@]1([NH+](C)C)CCC[C@H](C)C1
",1.4679,0.7059610672769999,5.485652659935474
"C[C@H](NC(=O)COc1ccc2cc(Br)ccc2c1)c1ccc(-n2cncn2)cc1
",4.4392,0.450585162312,2.631618541891134
"COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1
",4.3748,0.511715621989,1.9467531817713508
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@H]1Oc2ccccc2[C@@H]1C
",4.15322,0.7510392320829999,3.2318018196346365
"COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(SC)cc1
",4.0966,0.447203308632,2.7571029232743296
"COc1ccnc(C(=O)N2C[C@@H](c3ccccc3C)C[C@@H]2C)c1
",3.4168199999999995,0.854438727052,2.9882167765501717
"CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4ccc(OC)cc4OC)c(=O)oc23)CC1
",1.9032,0.59143229672,3.3501544029030965
"COC(=O)[C@@H](NC(=O)[C@H](C)c1ccc(Br)s1)C(C)(C)C
",3.318,0.8215172288950001,3.329706467606828
"COc1ccc(F)c(CNC(=O)C[C@H]2C(=O)N(C)C(=O)N2C)c1F
",0.8721,0.8188484666879999,2.9865714518324538
"Cc1nc2cc(NC(=O)C(=O)N[C@H](C)c3ccc(Cl)cc3)ccc2o1
",3.60552,0.6835037807150001,2.575421120282813
"O=C([O-])C[C@@H]1CN(C(=O)N2CCC[C@H]2CO)CCO1
",-1.5961,0.707502754726,3.6765431046312784
"CCn1c(SCC(=O)N(C)Cc2ccc(Br)cc2)nnc1-c1ccco1
",4.0712,0.504528596497,2.2758673273014978
"CCCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
",2.92198,0.657960807026,3.6381661474275866
"Cc1cccc(Cc2cnc(NC(=O)N[C@@H](C)c3ccc(C)o3)s2)c1
",4.82644,0.658765510747,2.791882584452446
"CNC(=O)c1cccnc1N[C@@H]1C[C@H]2CC[C@@H]1O2
",1.173,0.851890229587,4.260333541821172
"Cc1ccc(C)c(S(=O)(=O)/N=C(\[O-])[C@H](C)OCc2ccccc2)c1
",2.35624,0.594553917788,3.029510000783503
"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccsc2)cc1
",3.2696,0.8041368297310001,2.5568337770072795
"CCC[C@H](NC(=O)c1ccc(F)c(C)c1)C(=O)OC
",2.20562,0.834429549893,2.286223507656544
"O=C(c1cccc(C(F)(F)F)c1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
",4.5723,0.489189782081,2.5332817423959373
"Cc1cccc(OCCCC(=O)N2CCC[C@H](C)C2)c1
",3.41252,0.7550883603290001,2.2814852630719304
"N#Cc1ccccc1N[C@H]1c2ccccc2C(=O)N1Cc1ccccc1Cl
",4.9783800000000005,0.671862606594,2.6876254824615224
"CCOc1ccc(C[NH+]2C[C@@H](C)C[C@H](C)C2)nc1
",1.5411,0.884148898131,4.40006024021914
"C[C@H]1CN(CC(=O)Nc2cccc(N3CCCC3=O)c2)C[C@@H](C)O1
",1.8611,0.920662227258,2.8536622336018582
"Cn1cccc(NC(=O)C2(c3ccc(Br)cc3)CCC2)c1=O
",3.2082,0.899097797317,2.2917452991791905
"O=C(COc1ccc(F)cc1Br)Nc1ccc2c(c1)OCCCO2
",3.767,0.8300364195290001,2.022088991280988
"O=C(NCCc1ccc[nH]1)c1cc(F)c(F)c(F)c1F
",2.5436,0.505268894978,2.509325585601226
"CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C(C)(C)C)o2)cc1
",1.9715,0.906565666844,2.2891099674515565
"Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)N3CCCCCC3)c(=O)c21
",4.110519999999998,0.47293888721,2.3277230327185165
"CCOc1ccc2nc(NC(=O)c3ccc(-n4cnnn4)c(OC)c3)sc2c1
",2.9316,0.529459271563,2.3010571173122347
"CCCOc1ccc(CCl)c(OCc2cccc(O)c2)c1
",4.4988,0.732127300186,2.0187805435090915
"O=[N+]([O-])c1cccc(-c2noc(CNc3ccc4c(c3)OCCO4)n2)c1
",3.0281,0.543367337657,2.2883993275203416
"C[C@@H](O)[C@@H]1CCC[NH+](Cc2cc(F)ccc2[N+](=O)[O-])C1
",0.9096,0.6469202930319999,4.57598487429309
"Cc1ncc([C@H](C)N[C@H]2CCO[C@@H]2C)c(C)n1
",1.92144,0.874346775282,3.767943427443593
"O=C1CCc2cc(OC(=O)CCCNC(=O)c3cccs3)ccc2N1
",2.7484,0.469859570947,2.300262774638181
"O=C(c1cccnc1OCC(F)F)N1CCN(Cc2ccon2)CC1
",1.6715,0.7940479606149999,2.616082005407412
"O=C(CNC(=O)c1cnn2cc(Br)cnc12)Nc1cccnc1
",1.2553,0.7234367447169999,2.3580684443025053
"C[C@H]([NH2+]Cc1ccc(F)c(CO)c1)c1ccc(F)c(Cl)c1
",2.9351,0.8670142055490001,3.5438610149589547
"COc1cc(C(=O)N2CCCSC[C@H]2C[NH+]2CCCC2)cc(OC)c1OC
",1.3388,0.796555257665,3.913856405384752
"C[C@H](N(C)S(=O)(=O)c1ccc(CCl)cc1F)C(C)(C)C
",3.6196,0.773891368148,2.9130632102022003
"O=C(N[C@H]1CCOC1)N1CCC(O)CC1
",-0.0584,0.661865659665,2.7653234884710383
"CCc1ccccc1CNC(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O
",2.212,0.873807590907,3.2033612748622584
"C[C@@H](CC(F)(F)F)[NH2+]Cc1cccc(NC(=O)N(C)C)c1
",2.1844,0.863164261047,3.6668574056372414
"Cn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccco1
",3.792,0.6372065860689999,2.5088062105834243
"Cc1ccc(Cl)c(OCC(=O)Nc2sccc2C(=O)[O-])c1
",2.09092,0.916884545993,2.4826860607504724
"CCNC(=O)CN(CC)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl
",1.7033200000000002,0.5899413632289999,2.408491311435373
"O=C(NCc1ccco1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1
",3.3752,0.6575715085639999,2.1226787202328907
"CCOC(=O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
",0.0576,0.525574028661,2.7076251138289176
"C[C@H]1C[C@@H](C(=O)[C@@H]2CSCCS2)CC[C@H]1C
",3.4764,0.738181917137,4.259534635198204
"O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCCc1cccc(Cl)c1
",3.6789,0.5652575926650001,2.203985438573735
"Cc1c(C(=O)N(CCC(F)(F)F)C2CCC2)sc2ccccc12
",5.15682,0.723290994892,2.4226298828639443
"Cc1ccc([C@H]2CC[NH2+]C[C@@H]2C)s1
",1.74332,0.709792224091,4.852925728477215
"Cc1ccc(C[NH2+]C2CCN(C(=O)c3cnccn3)CC2)c(C)c1
",1.46164,0.934840868601,3.1378742755619253
"C[NH+](C)CC[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(F)cc1
",2.5228,0.742658516919,3.2107108462067364
"O=C(NCC1CC1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2F)C1
",2.3432,0.925907525979,2.4610834688931917
"N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCCCCC1
",4.82068,0.536520606664,2.502799088217781
"NC(=O)C[NH+]1CCC(NC(=O)c2cccc3[nH]ccc23)CC1
",-0.5697,0.633833190931,3.4828881923515915
"CC(C)(C)c1nn(-c2ccc(F)cc2)c(N)c1Br
",3.6536,0.8500541322380001,2.417423118299608
"O=C(Nc1ccccn1)c1cc2sccc2n1Cc1cccc(F)c1
",4.5375,0.561025271802,2.215787168737233
"Fc1cc(C[NH2+]C2CCOCC2)ccc1-n1ccnc1
",1.2538,0.923956666338,3.4495129270733145
"COc1cc(C[NH+]2CC[C@@H](NC(=O)c3ccc(C=O)cc3)C2)cc(OC)c1
",1.1035,0.726976915466,3.852198348492819
"CCOc1ccc2c(c1)=[NH+][C@@H](SCC(=O)Nc1ccc(Cl)cn1)[NH+]=2
",-1.7968,0.6000266485360001,4.133988048822419
"CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
",-0.9852,0.7220843467389999,3.300585343821488
"CCOC(=O)[C@H]1CCC[NH+](Cc2coc3ccccc23)C1
",1.7908,0.8786558882369999,4.112619834407187
"C[C@@H]1Sc2c(Cl)cccc2C(=O)[C@H]1C
",3.653,0.654033156626,3.5526573837250304
"C=CCNC(=O)Cc1csc(NS(C)(=O)=O)n1
",0.3593,0.750058589967,2.4562970166231644
"O=C(C1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1
",3.5689,0.813477219575,1.8238075548584
"Cc1ccc(CCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)s1
",3.42142,0.8603041177069999,1.974770519860149
"C[C@@H](O)CNC(=O)/C=C1/CC(=O)N=C([O-])N1
",-2.3965,0.491416804301,4.291625785981465
"[NH3+][C@@H](c1ccc(Cl)c(Cl)c1)c1ccc(F)cn1
",2.8588,0.890102226439,3.3012541044784083
"CCCc1noc(-c2cccc(CNS(=O)(=O)CC)c2)n1
",2.1284,0.8497091680509999,2.2855195004843214
"NC(=O)c1ccc(OCC(=O)N[C@H]2CCC[C@@H]2Cc2ccccc2)cc1
",2.6919,0.8002811305940001,2.669363534460116
"O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1C[C@@H]1CCCO1
",2.8453,0.7034330384119999,2.841732336331986
"C[NH2+]Cc1ccc(OCc2nn(C)c3ccccc23)cn1
",1.2405,0.775358556581,3.042768462802913
"CCn1nc(C)cc1-c1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1
",4.43412,0.322733587057,2.262443492949796
"Cc1ccc([C@@H](C)N(C)C(=O)c2nnn[n-]2)cc1
",0.97042,0.815574675969,3.7692341892189662
"COc1ccccc1[C@@H](C)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",5.1786,0.7033939223989999,2.856913981853607
"CC[C@H](CO)NC(=O)NCC(C)(C)[NH+]1CCc2ccccc2C1
",0.4763,0.62845216997,4.202179779508752
"C[NH+](CCn1cc(Br)cn1)C[C@H](O)C1CC1
",-0.0688,0.7929784795170001,4.667008674190941
"CCC(C)(C)[C@@H]1CCc2c(sc(NC(C)=O)c2C(N)=O)C1
",3.3465,0.8784359651279999,2.9164601528899894
"COc1cccc(Oc2nccnc2C2CCN(S(=O)(=O)N(C)C)CC2)c1
",2.2633,0.751297754884,2.487296204753001
"CSCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)[O-]
",0.259,0.728513076577,3.723373969360888
"O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc(N2CCCCC2)cc1
",3.9879,0.639399847885,2.242691603343106
"CC(C)=CCN1CCN(c2[nH+]ccn2C)CC1
",0.9274,0.739151407502,3.6924435049174793
"CCOc1ccc(C(=O)Nc2nnc3n2CCS3)cc1OCC
",2.4335,0.873876045037,2.4360285841626457
"COc1cccc([C@@H](C)N2CC[NH+](CCCc3nnc(C)o3)CC2)c1
",1.28092,0.828708169267,3.950279307096002
"COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NC[C@H]2CCCO2)cc1
",3.06972,0.699481453049,2.554256036926219
"CC1CC[NH+]([C@@H](C)CNC(=O)Nc2cccc3c2OCCO3)CC1
",1.2826,0.7861944951019999,3.9500770120331214
"COC(=O)c1ccccc1N(C)C(=O)C[NH+](C)CC1CCCC1
",1.1409,0.8104159817129999,3.5632849112008844
"CCOC1=C(Br)C(=O)CC1
",1.9923,0.6920714660349999,3.0608283410344885
"CCOc1cc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c(OCC)cc1C
",2.59032,0.780859469248,3.002599985081148
"O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccnn1C1CCCCC1
",2.5815,0.7735990657100001,2.9916515179644816
"COc1cc(C(=O)N(C)[C@@H](C)Cc2cccs2)cc(OC)c1OC
",3.4771,0.7509876266240001,2.6545603504338526
"COc1ccc(C[C@H](C)[NH3+])cc1OC[C@H]1CN(C)CCO1
",0.5775,0.8496991429340001,3.4876250709045045
"COc1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1Br
",1.0219,0.759456405749,2.0921782345122946
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc3c(ccn3CC(C)C)c2)CC1
",3.3615,0.717441531857,2.75400512563557
"CCCC1(c2ccccc2)C(=O)NCNC1=O
",0.928,0.772879022166,2.8205079279944023
"COC(=O)c1cccc(N[C@H]2C(c3cc(Br)ccc3O)=Nc3ncnn32)c1
",3.2779,0.608546508678,3.276321939850288
"CCOc1ccccc1CN(C)C(=O)Nc1cnccc1C
",3.45262,0.900105889497,2.0351504043331587
"O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCc1ccc(F)cc1
",2.5901,0.760326090274,2.990009077120483
"CCn1ncc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1C
",2.91082,0.8931270323799999,2.2699315843882246
"C[C@@H]1CCCC[NH+]1CCC1CCN(C(=O)CCCn2ccnn2)CC1
",1.1443,0.8142789419099999,4.2842707606251516
"COC(=O)c1cn(-c2ncccc2-c2nc(C)no2)cn1
",1.41232,0.678043200235,2.628103620432169
"CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCc3ccc(C)o3)c2)C1
",3.4269199999999995,0.8304307764200001,2.6845912705196167
"CC(C)[C@H]([NH3+])c1nnc(S(=O)(=O)Cc2ccccc2F)o1
",1.1216,0.902523841757,3.5384697682746054
"CCc1noc(CC)c1CC(=O)Nc1cncc2ccccc12
",3.5288,0.764401215036,2.546789423323485
"CC[NH+](CC)C[C@H]1CCN(C(=O)[C@@H](C)Oc2ccccc2Cl)C1
",1.8805,0.827896818346,3.8391725679702904
"Cc1ccc(-c2nc(-c3ccccc3O)n[nH]2)cc1
",3.15272,0.7249166450040001,2.043894817650392
"O=C(NCCCO)c1ccc2c(c1)=C1CCCC[C@@H]1[NH+]=2
",-1.3941,0.625401193292,3.8616146222789656
"O=C(N[C@H]1CCc2ccc(F)cc21)N1CCC[C@@H]1C[NH+]1CCC[C@@H]1CO
",1.0266,0.7596957056,4.62256949546738
"C[NH2+][C@H](C)c1cccn1CC(=O)NC1CC1
",0.0209,0.745407459224,3.7654788189949633
"COCc1c(C(=O)NCCNc2cc(C)nc3ncnn23)sc2cccc(F)c12
",2.77482,0.449266024921,2.767380213458205
"CCN(CCc1ccncc1)C(=O)c1cc(-c2ccc(C)c(C)c2)n([C@@H]2CCS(=O)(=O)C2)n1
",3.62634,0.517169038912,3.135577366937825
"CC[C@H](OC(=O)c1cc(O)cc([N+](=O)[O-])c1)[C@@H](C)c1ccccc1
",4.0395,0.472808401241,3.0775188769585027
"CCCNC(=O)[C@H](C)OC(=O)c1ccc(OC)nc1
",1.1617,0.791579367386,2.3977463931421017
"CC(C)(C)c1nccc(NC[C@@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)n1
",1.4043,0.7774281564759999,4.448591072489898
"Cc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-n2cncn2)cc1
",3.84682,0.758920677811,2.030420686726094
"COc1cc(I)c(C(=O)NC[C@H]2CCC[NH+](C(C)C)C2)cc1OC
",1.7415,0.6589030128769999,4.0435629329025575
"C[C@@H](c1ccccc1F)N(C)Cc1nnnn1-c1ccc(OC(F)F)cc1
",3.5958,0.614052838897,2.8519306521905783
"C#CCNCC(=O)N[C@@H](C)CS(C)(=O)=O
",-1.2415,0.467949864787,3.1796385565871805
"Cc1cccc([C@H](CNc2cc(-n3ccnc3)ncn2)N2CCOCC2)c1
",2.45612,0.7242983598899999,3.0115782635266117
"CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nc(C)c(C)c(C)c1C#N
",2.7338400000000003,0.767738504672,2.63434215914692
"Cc1cccc2c1CCN2C(=O)C(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.11342,0.739991526646,3.340684438753198
"O=C(CCN1CCCc2ccccc21)N1CCC[C@@H]1c1ncc2c(n1)CC[NH2+]C2
",1.6025,0.866009578106,3.7929985827804766
"COc1ccccc1COC1CC[NH+](CCCF)CC1
",1.6187,0.82817551442,3.593430384250855
"CCC[NH2+][C@@](C)(CO)CSc1cccc(F)c1
",1.6422,0.735781048196,4.005410569290193
"C1CC[C@@H]([C@H]2CCCC[C@H]2[NH2+]CCC2CCCC2)[NH2+]C1
",1.8048,0.775380883137,5.159338860307077
"O=C(NCCc1ccsc1)c1cc(Cl)ccc1Cl
",4.0274,0.874693278848,1.8951013988425949
"CC(C)COC(=O)N1CCC(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)CC1
",1.9872,0.7535187231180001,4.091577935812964
"CC(=O)c1ccc(N(C)C2CC[NH+](C(C)C)CC2)c([N+](=O)[O-])c1
",1.6893,0.513272399964,3.5733839417083244
"Cc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccs3)n2)cc1
",3.87674,0.543923735365,3.374128432001024
"CC(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1
",4.9121,0.492100669508,1.7518007564180351
"CCc1cnc(CCNC(=O)N2C[C@H](C)CCC[C@H]2C)s1
",3.4681,0.905341732164,3.2887520591704766
"O[C@H](CNc1ncnc2sc3c(c12)CCC3)c1ccccc1
",3.3255,0.7618258392389999,2.69470358786943
"C/C(=N\NC(=O)c1cccs1)c1ccc(C)c(C)c1
",3.51894,0.658354377491,2.0171278985317755
"O=C(NCc1c(O)ccc2c1CCCC2)c1ccc(F)cc1Cl
",3.9935,0.860456883157,2.197329122086259
"Cn1ncc2c1CCC[C@@H]2[NH2+]CCCC(=O)N1Cc2ccccc2C1
",1.6835,0.8497599473690001,3.7682632638926297
"CCn1cc(CC(=O)NCc2ncn(C)n2)c2ccccc21
",1.6486,0.785058400346,2.5326090714724714
"CCS(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2
",0.7368,0.825194462941,2.6520202488327325
"CSc1ccc(NC(=O)[C@H](C)[NH+]2CC[C@H](Nc3ccccc3)C2)cc1
",2.5048,0.6962714709119999,3.9637977626307452
"C[C@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCc3n[nH]cc3C2)C1
",-0.1448,0.815197028417,5.083305742898171
"COc1ccc(-c2nc(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cs2)cc1OC
",2.9657,0.568892119557,2.5969244623229795
"CCOc1ccccc1CNC(=O)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
",3.4179,0.5379904076550001,2.8744211219720586
"CS(=O)(=O)Cc1ccccc1NCc1c[nH]nc1-c1ccc(F)cc1
",3.3725,0.693956702327,2.5717301094160785
"O[C@@H]1CCCC[C@H]1[NH2+]Cc1cc(Br)c2c(c1)OCO2
",1.5447,0.89281854565,4.23485655495454
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCCN(c3nccs3)CC2)C1
",0.4304,0.858237177118,4.012459412375883
"O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1C(F)(F)F)c1ccc(CN2C(=O)CCC2=O)cc1
",3.7242,0.585064201172,2.848084637633334
"CCS(=O)(=O)C[C@H](C)N(C)Cc1cc(O)ccc1[N+](=O)[O-]
",1.5554,0.6104270114270001,3.1090006773655134
"CC[C@@H](C)Sc1nnc(-c2cccnc2)n1C1CC1
",3.5656,0.762906599708,2.7899161170079796
"CC[C@@H](NC(=O)C(=O)c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
",2.714,0.664016844949,4.44676719313029
"O=C(Cc1cc(F)ccc1F)N1CCN(C(=O)C(=O)N2CCCC2)CC1
",0.8005,0.740607000398,2.2226604694425856
"Cc1c(Br)c(C(=O)N2c3ccccc3C[C@@H]2C)nn1C
",3.08242,0.794037526717,2.8524420830940134
"CSc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O
",3.1449,0.820257488301,3.1863486589412258
"OCC1(CN2CCOC[C@H]2C2CC2)COC1
",0.1061,0.759547882485,3.4952977001138437
"CC(C)c1ccc(NC(=O)C(=O)N/N=C/c2ccccc2C(=O)[O-])cc1
",1.2623,0.484907235538,2.428498720232892
"N/C(=N/O)c1ccc(SC[C@H](O)CO)nc1
",-0.3786,0.191108275164,3.104919728085872
"C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",4.0297,0.671335853061,2.3481988336930257
"CN(CC1(O)CCCC1)C(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",2.5583,0.842216548992,3.602955072921654
"C=C1C=C(c2ccc(Br)cc2)[C@@H](C#N)C([S-])=N1
",3.44498,0.7294267009250001,4.1038596691265266
"Cc1nc(C)c(C(=O)N(C)[C@@H]2CCC[C@@H](C)C2)o1
",2.94214,0.802969738653,3.4123311978329545
"CN(Cc1cnn(C)c1)C(=O)Cn1c(C2CCCCC2)nc2ccccc21
",3.4761,0.680317572647,2.377795784323228
"CC(C)OCCC(=O)N(Cc1ccc(F)cc1F)C1CC1
",3.2709,0.759934155583,2.253257385614356
"[NH3+][C@@]1(Cc2ccc(O)cc2)CCC[C@H](C(F)(F)F)C1
",2.6679,0.852151867252,3.822405000355293
"CS(=O)(=O)[C@@H]1CSCCN1C(=O)[C@@H]1CC[C@H](C[NH3+])O1
",-1.278,0.740287420548,4.5814675113987375
"Cc1cccc(CN(C)c2ccc(C(=O)[O-])cc2N)n1
",0.97212,0.8491612364569999,2.7245074037830466
"O=C(Nc1nncs1)N[C@@H]1CCOc2ccccc21
",2.1834,0.883877902921,2.812941574883437
"O[C@@H](Cc1ccccc1)[C@H]1CN2CCC[C@@H]2CO1
",1.4532,0.886159424961,3.307817794245725
"N#Cc1ccc(N[C@@H]2CC[C@@H]([NH3+])C2)cc1
",1.13318,0.764530225044,3.637818720150999
"CN(Cc1ccccc1)C(=O)NCCNC(=O)C1CCCCC1
",2.5245,0.790871697259,1.891709003743065
"COCc1ccc(C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1
",3.12676,0.8376545655390001,1.8624218047385168
"NC(=O)C[NH+]1CCC[C@H](C(=O)NC2CCCCC2)C1
",-0.7845,0.653836823708,4.229637347495332
"[NH3+]C1CCN(CCOc2ccc(Br)cc2)CC1
",1.5342,0.924542205774,2.6050744311341205
"CC(C)C[C@@H](C(=O)N1CCC(C)CC1)N1Cc2ccccc2C1=O
",3.3156,0.8354719282359999,2.7529983318554163
"COCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@H]2CCCNC2=O)c1C
",1.05312,0.6035920386020001,3.13860313652744
"CCOc1cc(F)ccc1NC(=O)C(=O)NC1CCC(C)(C)CC1
",3.2479,0.816210238908,2.2802069298641445
"N#Cc1cccnc1NC[C@@H](c1cccs1)[NH+]1CCCC1
",1.84668,0.8915577215639999,4.223851405991725
"Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2)co1
",4.57422,0.6944154602429999,2.115503324088729
"C[C@H](O)CN(C)C(=O)c1cn2cc(-c3ccccc3Cl)n(C)c(=O)c2n1
",1.8062,0.760145396663,3.159774163849975
"CC(C)(C)OC(=O)c1cccc(C(=O)NC2CC=CC2)c1
",3.0903,0.677807367098,2.249574124410948
"CC1(C)CN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CCS1
",1.1475,0.568539777315,4.696841852820162
"O=C(CN1C(=O)[C@H](C(=O)N2CCCCCC2)Sc2ccccc21)Nc1cccc(F)c1
",3.6743,0.7154198220260001,2.7779849940550316
"CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc(C3CC3)nc21
",4.3874,0.378356339118,2.627434224857593
"CSC1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1
",2.0708,0.638482759686,2.9504027340599475
"c1ccc(-c2nccc([C@@H]3CCCN3c3ncccn3)n2)cc1
",3.2751,0.7305473129469999,2.764409399077138
"CC[NH+]1CCN(CCNC(=O)c2cc3c(s2)CCCC3)CC1
",0.5771,0.84777620463,3.4650348956482957
"CC[C@@H]1CCC[NH+]1[C@@H]1CCC[C@@](CO)([NH2+]C(C)C)C1
",0.0892,0.668664050418,6.174966191908497
"Cc1[nH]nc(C(N)=O)c1NC(=O)[C@H](C)c1ccc(Br)s1
",2.38322,0.783504289515,3.2160932252851544
"C[C@H](CC(F)(F)F)[NH2+]C[C@@H]1C[C@@H]1c1ccccc1
",2.6944,0.8323361241859999,4.200372952446016
"CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2cn(C)nc2-c2ccncc2)c1
",2.6285,0.470785893954,2.4495684914082254
"CC(C)(C)[S@@](=O)Cc1cccc(NC(=O)NNc2ccccc2F)c1
",4.0215,0.677665011458,2.8786606616110517
"COc1cccc2cc(CNCCc3ncc(C)s3)oc12
",3.53862,0.690914240093,2.507085738969371
"CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(CCC#N)CC3)c2c1
",-0.33242,0.612594452167,4.196299616372206
"C[C@@H](CCCO)NC(=O)N1CCCC(C)(C)CC1
",2.3691,0.8116786014309999,2.7740101766600955
"CCN(c1cc(C)c([N+](=O)[O-])cn1)[C@@H](C)c1cccnc1
",3.28072,0.612175693231,3.1072464260995383
"Cc1csc(N2CCCN(C(=O)[C@H](Sc3ccccc3)c3ccccc3)CC2)n1
",5.02382,0.517532586658,2.6864827435718053
"CC(C)(C)[C@H]1C[NH2+]C[C@H](c2ccccc2)O1
",1.736,0.7720174043019999,4.1899286741909405
"COC(=O)C1CCN(C(=O)[C@@H](Sc2ncc[nH]2)C(C)C)CC1
",1.938,0.665054683637,3.1864186096950187
"O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(C(=O)CCn2cccn2)C1
",3.4135,0.733257611884,2.7340015023930087
"COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2
",6.124619999999998,0.517544634577,4.437778792903275
"Cc1noc(-c2ccc(C(=O)Nc3cccn(C)c3=O)cc2)n1
",1.99602,0.8028828036579999,2.125188530370284
"CSc1cccc(NC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",2.7833,0.826021393387,3.0964888351918733
"CC[C@H](C)[C@H]1C[NH+]=C(N)N1[C@@H](C)CC
",-0.0895,0.683168201733,4.905973629817757
"O=C([O-])C1(CCc2ccccn2)CCCCC1
",1.7146,0.800011142578,2.76524617367729
"CC(C)(C)OC(=O)N1CCC[C@H](C[NH+]2CCCC[C@@H]2C(N)=O)C1
",0.5562,0.810708038857,4.4434316290982645
"CCC(CC)(NC(=O)N[C@@H](C)[C@@H]1CCCO1)C(=O)[O-]
",0.1618,0.738314671925,3.930064798475725
"O=C(Nc1cccc(-c2cn3ccsc3n2)c1)[C@H]1COc2ccccc2O1
",3.8413,0.570625147873,2.8400296096804567
"COC[C@@H](C)CNC(=O)c1nnn[n-]1
",-1.1589,0.6758152179520001,4.420806141818597
"CCN(CC)c1nc(C)cc(C(=O)N(C)Cc2ccco2)n1
",2.49642,0.819222512546,2.509708729191802
"CCOc1cccc(CC(=O)Nc2ccnc(-c3ccccc3)n2)c1
",3.7235,0.7253097823970001,1.9110674637846508
"COc1ccccc1C(=O)c1sc(Nc2ccc3c(c2)OCCO3)nc1N
",3.4797,0.636985552271,2.3366443050332872
"CC1CCC(N(C)C(=O)Cn2cnc(C#N)n2)CC1
",1.18688,0.828756394629,2.6942858085462884
"COc1ccc(C(=O)N2CCN(Cc3csc(-c4ccco4)n3)CC2)c(F)c1
",3.5088,0.640005193327,2.268971647226765
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCC([C@H](O)c2ccccc2)CC1
",3.1806,0.67434276498,2.4192650329898253
"Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3CCC[C@H]3[C@@H]3CCCC3=O)C2)c1
",3.5158400000000003,0.767522367893,3.3050271609209183
"CC[NH2+][C@H](C(C)C)C1CCC(C(F)(F)F)CC1
",2.963,0.784354770319,4.05707426814453
"CC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)[O-]
",1.6458,0.885701344217,2.976686575836837
"O=C(c1cnn(-c2ccccc2)n1)N1CCC(OCc2ccc(F)cc2)CC1
",3.2278,0.671273865801,2.272241691004126
"CCc1ccc(O)c(C(=O)N2CCOC[C@@H]2C#N)c1
",1.31918,0.879669237389,3.026465221991047
"O=C(c1ccc(OCC2CC2)cc1)N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",1.9219,0.608794727668,3.1201265526320903
"O=C1CCCC2=C1[C@H](c1cccc(O)c1)Nc1ccccc1N2
",3.978,0.719678958187,2.8223264259827445
"Cc1cccc(Cl)c1NC(=O)c1cnc([C@H]2CCCO2)s1
",4.20872,0.884063719763,2.8964766913515287
"C[C@H]1CCCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1
",1.5223,0.89328130183,4.100162988520974
"Nc1cc([O-])nc2cnnn12
",-1.2199,0.5355583306589999,4.089144256892763
"Cc1nc(C2CC[NH+](Cc3ccnn3C)CC2)nc2c1CCC(=O)N2CC1CCCCC1
",2.34052,0.78057751744,3.791791519070875
"O=C([O-])CCCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1
",-0.3782,0.7132010770530001,2.494223735496972
"COc1ccc(/C=N\NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1
",3.2296400000000003,0.644513254077,2.457490409926597
"O=C([O-])CSc1nc2cnccc2n1CCC(F)(F)F
",1.2257,0.786251366081,2.979440270915912
"CC(C)NC(=O)CC[NH+](Cc1ccncc1)C1CC1
",0.5436,0.7681339610160001,3.964440258275516
"NNC(=O)CSc1nc2ccccc2o1
",0.9098,0.354916676679,2.166142778911251
"O=C(N[C@H](CCBr)C(=O)[O-])OCc1ccccc1
",0.8163,0.801025371131,2.9353966507574274
"CC[C@@](C)(CCO)NC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",3.1071,0.664470458096,3.725469465108409
"COc1cc(C(C)=O)ccc1OCC(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O
",2.88502,0.616389945292,2.316377806136609
"O=C(Cc1ccc(Cl)nc1)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",3.6032,0.8523336081649999,2.8980545885055484
"Cc1cccc(O[C@@H](C)C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c1C
",2.87964,0.750786023229,3.1726643145267843
"COc1cccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)n1
",3.2407,0.760173537271,2.092349191949884
"O=C(NCc1cccc(F)c1)[C@@H]1CC[C@@H](c2ccccc2)N(C(=O)c2ccc(Cl)cc2)C1
",5.3889999999999985,0.548072882445,2.783052208797073
"C[C@H]1C[C@H]1C(=O)N(CC#N)C1CCCC1
",1.93718,0.666047141554,3.2551828110799237
"Cc1occc1CNC(=O)N1CCN(CCOC(C)C)CC1
",1.84022,0.8767896026369999,2.3940181462686425
"Cc1ccc(N(C)S(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)cc1
",3.93108,0.6764999354600001,2.147346715899197
"N#Cc1ccc(/C=C/C[NH2+]C[C@@H]2CC(=O)Nc3ccccc32)cc1
",2.26088,0.8321238823989999,3.648320929854432
"C[NH+]1CC[C@@H](C[NH2+][C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)C1
",-0.4698,0.6827578299279999,5.53464956808045
"CC[C@@H]1CCC[C@]2(C[NH+]=C(N)N2c2cccc(OC)c2)C1
",1.2495,0.890346152825,4.465573044040291
"C[C@@H](NC[C@H](O)c1cccc(C(F)(F)F)c1)c1cccnc1Cl
",4.138,0.7706007134839999,3.0449362355527074
"Cn1cc(C(=O)N2CCC(c3cncc(-c4cccc(Cl)c4)n3)CC2)ccc1=O
",3.5155,0.64937619389,2.4928693700847098
"Cc1nn(CC(=O)N(C)Cc2c(C)nn(C)c2C)cc1Br
",1.96296,0.8482333223819999,2.574927961091509
"Cc1csc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
",2.83142,0.8039875395300001,2.4123285681048703
"CC[C@H](CNC(=O)C(=O)Nc1ccc(F)cc1Br)c1ccccc1
",3.8367,0.735202952286,2.510872499478836
"CC[NH2+]C[C@@H]1CCO[C@@H]1c1cn2ccccc2n1
",0.9952,0.886553514736,4.510365320044975
"Cc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1C
",4.10774,0.352734730532,1.9596356628724878
"Cc1cc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)no1
",3.5336199999999995,0.901361683829,2.09812115938456
"Cc1ccccc1O[C@H](C)CNC(=O)CNC(=O)c1ccccc1C
",2.61694,0.811621066717,2.352118263139957
"COc1ccc(N[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1F
",3.6125,0.908302603799,2.8346764701116167
"CCc1nc2n(n1)CCC[C@H]2NC(=O)NCc1ccc(Cl)cc1
",2.8282,0.8971653364040001,2.900837249487598
"CCCCN(CC(N)=O)C(=O)[C@@H](C)n1nc(C)cc1C
",1.17494,0.823956122512,2.899725107239677
"CCCCn1c(-c2ccccc2)n[nH]c1=S
",3.4077900000000003,0.8044922300120001,1.9487896124720765
"Cn1c(SCc2cc(F)cc3cccnc23)nc2ccccc21
",4.5529,0.495347830368,2.2123204847993208
"O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCCCCC1
",5.0271,0.706752452158,1.872913506201124
"COc1ccc(C)cc1CCNC(=O)c1ccccc1Br
",3.73862,0.868330241585,1.7397721732352984
"O=C(Cc1cccc(C(F)(F)F)c1)N1CCO[C@H](c2ccc(F)cc2)C1
",3.9871,0.7412839829469999,2.5814406741870237
"CC1CCN(C(=O)NC2(C#N)CCCC2)CC1
",2.26428,0.7592041342,2.481957927994402
"Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCC[C@H]2CCCC[C@@H]21
",1.93784,0.834711745007,3.947417933636253
"C[C@H](NC(=O)N(Cc1ccccc1)C1CC1)c1nc(C2CCCC2)no1
",4.1624,0.8124777456100001,2.8321676373060978
"COc1ccc(CNc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1F
",3.5639,0.820775619524,2.415961999403692
"O=C1[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2C(=O)N1CCO
",-0.684,0.764788560864,2.767643805431653
"C[NH2+][C@]1(C(N)=O)CCC[C@H]1CCSC1CCOCC1
",0.5061,0.7625842936220001,4.614268116726102
"C=CCN1CC2(CCC1=O)CCN(c1nncs1)CC2
",1.9331,0.80349813124,3.5137514923054898
"Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccnc2)C1
",1.46094,0.8634134580509999,2.7972602411619363
"N#C/C(=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1
",4.56158,0.163099903555,2.315503587204141
"C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccncc1
",2.3624,0.6940017701369999,2.138031466197376
"CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N(C)c2ccccc2F)CC1
",4.2468,0.571272357679,2.270487807991868
"CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)c3cccs3)ccc12
",4.0632,0.612636893235,2.7006377578882166
"N[C@H](c1ccc(Cl)s1)c1cccc(C(F)(F)F)c1F
",4.6075,0.770023061713,2.9662271275660483
"COc1cccc(C(=O)ON2C(=O)c3ccccc3C2=O)c1
",2.0632,0.8144120124690001,2.001877203340604
"CC[C@@](C)(NC(=O)c1c[nH+]cc([O-])c1)C(=O)[O-]
",-1.7773,0.7089439535809999,5.105751191221453
"Cc1cccc([C@H](C)CNC(=O)[C@H]2COc3ccccc32)c1
",3.3909199999999995,0.920192458526,2.8874956439414543
"CNC(=O)NCC(=O)N1[C@@H](C)[C@@H](c2ccccc2)OC[C@H]1C
",1.2925,0.893971859858,3.499076787802271
"Cc1cc(NC(=O)c2cc(C(C)(C)C)oc2C)no1
",3.43424,0.8810617186830001,2.4510190792711235
"CCCCSc1nnc2c(n1)O[C@@](C)(CC)Nc1ccccc1-2
",4.3613,0.621695337967,3.3610792075295555
"CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@H](n2cc[nH+]c2C)C1
",0.69552,0.818795323442,4.346638891016959
"CCCN(CC(=O)OC)C(=O)c1ccc(I)cc1
",2.3164,0.598350656057,2.0138967446732323
"C[C@H]1CN(Cc2cccc(C(=O)Nc3ccccc3)c2)CCO1
",3.1596,0.929779226892,2.2032008232272915
"Cc1ccsc1[C@@H](C)[NH2+][C@H](C)c1nc2ccccc2n1C(C)C
",4.372719999999998,0.7098189943080001,3.8823033372010576
"CC(C)Cc1ccc(C(=O)C2CCN(CC[NH+](C)C)CC2)cc1
",1.9243,0.781925656249,2.8502227056661433
"CC[C@H](Nc1ncccn1)c1noc(C)n1
",1.73122,0.849853770685,3.181087666669028
"C[C@@H](CCC(C)(C)C)NC(=O)N1CCC(CC(N)=O)CC1
",2.4982,0.8168465816480001,2.8514178451976817
"O=C(COc1ccccc1F)N1CCc2nc([C@@H]3CC[NH2+]C3)ncc2C1
",0.6301,0.887293384026,3.686705637306096
"C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(CC#N)cc2)CC1=O
",3.3008800000000003,0.886056343097,2.8371412475578293
"COC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
",3.6975,0.658907065475,2.2274708816723887
"Cc1cccc([C@H](C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
",2.87302,0.907456767046,3.0188821044845313
"C[NH+]1CCN(CCC2OCCCO2)CC1(C)C
",-0.2516,0.7652617191069999,4.413552345067608
"CC[C@H](C)[C@H](NC(=O)c1cc(Br)cn1C)C(N)=O
",1.4174,0.8705725910240001,3.076978734490826
"Cc1ccc2c(CC(=O)N(C[C@H]3CCCCO3)C(C)C)c[nH]c2c1
",3.82492,0.878453941206,2.8241861011537197
"Cc1ccc(C(=O)NNC(=O)[C@]23CC[C@H](C2)C(C)(C)C3=O)cc1
",2.15142,0.65084870853,3.8584315992304816
"CCOc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(N)=O)C[C@@H]2C)cc1OCC
",3.0404,0.736702971514,3.1192799280561423
"CC(C)(C[NH+]1CCCN(C(=O)c2cccc(Cl)c2)CC1)S(C)(=O)=O
",0.894,0.8654333584389999,3.8769647506490217
"CCN(CC)c1ccc(C2=NC(=O)C3=C4CC[C@H](C)C[C@@H]4SC3=N2)cc1
",4.4501,0.755553291092,3.921944366060948
"Cc1ccccc1CN(Cc1cccnc1)C(=O)c1ccc2c(c1)NC(=O)CO2
",3.56352,0.709053109295,2.2820407456970493
"O=C(c1ncccc1C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
",3.2019,0.766636902782,2.0807613460667533
"CN(Cc1ccc2c(c1)OCCO2)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
",3.1437,0.8316804219670001,2.1584221864784907
"CSCC[C@@H](C)N(C)C(=O)N[C@H]1CCN(c2ccccc2)C1
",3.0483,0.8645780635179999,3.057363208634825
"CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCC2=O)cc1
",3.3456,0.770189067547,2.4385799582525496
"C[C@@H](C(=O)N1CCOCC1)N1CC[NH+](Cc2cccc(-c3ccncc3)c2)CC1
",0.6964,0.823950762947,3.666156770721127
"Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Br)cc3)nnc12
",3.3187,0.361327526423,2.23623738967156
"CCOC(=O)c1c(C)oc2ncnc(NC[C@H](O)c3ccc(Cl)c(F)c3)c12
",3.64592,0.600443073039,3.0307108789112256
"Cc1cc(C)n(C[C@@H](C)CNC(=O)N[C@@H](C)Cn2cc[nH+]c2)n1
",1.13954,0.812827268054,4.244174731431828
"O=C(CCc1nc(-c2ccccn2)no1)Nc1ccc2c(c1)OCCO2
",2.4741,0.752188220069,2.2141809380151076
"Cc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H](C)OCC2(C)C)cc1
",2.18472,0.8459750630539999,3.010974605679792
"Cc1cnn(CCC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)c1
",1.0381200000000002,0.8919487630609999,3.785598537865232
"Cn1ncc(/C(N)=N/O)c1NS(=O)(=O)C1CC1
",-0.5813,0.300673005252,2.9845865818405564
"COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)cc1
",3.83804,0.432347392041,2.2894027270384
"CCC(C)(C)NC(=O)C[NH+]1CCc2sccc2[C@H]1C
",1.5549,0.870487533462,4.556866242958843
"C[NH2+][C@H](CC1CCCC1)[C@@H]1CSCCO1
",1.2605,0.795876041558,4.586863597366807
"CN1CCC/C1=N\c1ccccc1C#N
",2.31388,0.6968972158110001,2.6711506501098206
"[NH3+][C@@H](c1cc(F)cc(Br)c1)[C@H]1CCOC2(CCOCC2)C1
",2.847,0.876451011418,4.557859967117214
"Cc1cc(CCC(=O)NC[C@H](C2CC2)[NH+](C)C)ccc1Br
",1.7294200000000002,0.7742971442990001,3.5946098492462646
"CCC[C@@H]1CN(C(=O)[C@@H]2Cc3cccc(F)c3O2)CCO1
",2.1567,0.859912538431,3.2445799731209313
"Cc1cccc(C)c1OCCNc1nc2sccn2c1[N+](=O)[O-]
",3.41174,0.416247072861,2.608208412027089
"Nc1nnc(SCC(=O)Nc2c(Br)cc(Br)cc2[N+](=O)[O-])s1
",3.2843,0.384816627226,2.612326434109834
"CCN(c1ncnc(NC[C@H]2CCCO2)c1[N+](=O)[O-])c1cccc2ccccc12
",4.2869,0.453284784259,3.0167575528801445
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc(COC)c2)C1
",1.9675,0.758168477368,3.4939630923010743
"Cc1ccc(C)c(CC(=O)N2C[C@H](c3ccccc3)OCC2(C)C)c1
",4.22464,0.8053710030210001,2.8433402411619344
"O=C(Oc1ccc2c(c1)OCO2)C1CCN(c2ccc(Cl)cn2)CC1
",3.2857,0.607526991474,2.2160792656813846
"CCCN[C@@H]1CCCC[C@H]1[NH+]1CCC(C)(C)C1
",1.612,0.7685298025480001,4.8414948390638886
"O[C@]1([C@H]2CCc3ccc[nH+]c32)CCC[NH2+]C1
",-0.3812,0.69026485725,5.796236170099287
"CC(=O)[C@@H](C)c1ccccc1Br
",3.1416,0.747683405722,2.5290028054041187
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCO[C@H](c2ccc(Cl)cc2)C1
",3.6573,0.5517999874889999,2.9160840947228084
"CON(C)c1nc(N(C)OC)nc(N(C)OC)n1
",-0.1356,0.668360316869,3.4868851174422537
"CCOc1ccc(NC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
",4.9514,0.658213204536,2.105954388249085
"Cn1cccc1C(=O)N1CCC([C@@H](O)c2ccccc2)CC1
",2.6109,0.943726730414,2.613342911622599
"N#Cc1ccnc(N2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)c1
",-1.04662,0.757202593301,4.0249185122720155
"CC[C@H](C)Oc1cccc(NC(=O)C2CCCC2)c1
",3.9926,0.839321453759,2.2436673990592606
"O=C1/C(=C/c2cc(Br)ccc2O)SC(=S)N1c1ccccc1C(F)(F)F
",5.5793,0.457593074398,2.4598251557691846
"O=C(Nc1nc(C2CC2)cs1)[C@@H]1CCCN1C(=O)c1cccs1
",3.3253,0.90606580872,2.7988204662708127
"COCc1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1
",3.3273,0.8440882084260001,2.180490068831821
"Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2c(F)ccc(C)c2F)C4)cs1
",5.06594,0.410790824867,3.767042187168769
"C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O)c1ccccc1
",3.9251,0.371041647222,2.5318744728331666
"CCc1nc(CCNC(=O)c2ccccc2[N+](=O)[O-])cs1
",2.5862,0.654667487475,2.134164611305703
"CCCNc1c(/N=C(\O)C2CCC(C)CC2)c(=O)oc2ccccc12
",5.0292,0.435172196853,2.8124893726880185
"CCc1nn(C)cc1NC(=O)NC[C@@H](C)Oc1cccc(OC)c1
",2.5801,0.8148488133220001,2.8864380563100664
"COc1ccc(O)c(C[NH2+][C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)c1
",3.87272,0.510000652135,3.3772447301606947
"C[C@H](NC(=O)NCC[NH+]1CCCC[C@H]1C)C(C)(C)C[NH+](C)C
",-0.6979,0.5153136291839999,5.627294036183232
"CC(C)[NH+](Cc1cccs1)[C@@H](C)c1ccc(C(=O)[O-])o1
",1.2591,0.8823040465979999,4.687767882345934
"Cc1ccc([O-])c(CN(C)[C@H]2CCC[NH+](Cc3ccccc3)C2)[nH+]1
",0.56202,0.889525016343,5.243510394136977
"O=C1[C@@H]2CCCN2C(=O)CN1[C@H]1CCc2ccccc2C1
",1.3771,0.789798962949,3.0783348407123583
"Cc1noc(C)c1NC(=O)[C@@H](c1ccccc1)N1CCc2ccccc21
",4.03394,0.745991217061,2.7265971757676333
"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",2.5546,0.646735810012,4.138742752475805
"COc1ccc(C(=O)NCCNC(=O)c2ccc3cc[nH]c3c2)cc1
",2.3363,0.604522303425,1.929235851561257
"c1cncc(-c2nc3c(c(NC[C@H]4COc5ccccc5O4)n2)CC[NH2+]C3)c1
",1.41,0.723618812888,3.7112216045930118
"COC[C@H](C)[NH+]1CCN(CC(=O)N(C2CCCC2)C2CC2)CC1
",0.1554,0.7433284322310001,4.05173065454408
"CC[C@H](C)N(C)C(=O)Nc1ccc(OC(F)(F)F)cc1
",3.8474,0.8859310286700002,2.5247921609406947
"COc1cccc(N2CCN(C(=O)CCc3c(C)nc4c(c(C)nn4-c4ccccc4)c3C)CC2)c1
",4.6357599999999985,0.382269526024,2.4168004253706936
"O=C(c1cc(F)ccc1O)N1CCC(O)(C(F)(F)F)CC1
",2.0607,0.784330454792,2.500630983069533
"OCC1CC[NH+](c2ccc(NCc3ccn(-c4ccccc4)n3)[nH+]c2)CC1
",1.2172,0.622641879433,4.199330769530328
"Cc1ccccc1[C@H]1CN(CCC(=O)Nc2cc(N)ccc2F)[C@H](C)CO1
",3.50692,0.7716778502860001,3.1295412214093763
"COc1cccc(-c2cc(C(=O)N/N=C\c3ccc(C(C)C)cc3)[nH]n2)c1
",3.9726,0.496417051571,2.2017811066931667
"CC1(C)CCC[C@H]1[NH2+][C@@H]1[C@@H]2CCCO[C@@H]2C1(C)C
",2.3321,0.802771232537,4.956696970457172
"C[C@@H]1CCC[C@@]([C@H](O)[C@@H]2CCc3cccnc32)([NH+](C)C)C1
",1.5657,0.8941988213240001,4.787888659030411
"O=C(CCc1cccc(F)c1)Nc1cc(C2CCOCC2)[nH]n1
",3.0141,0.8810834969720001,2.3469422988062103
"COc1ccc(OC)c(CN2CCN(C(=O)[C@H](C)n3cccn3)CC2)c1
",1.8057,0.7936589763840001,2.642809483459942
"O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1
",2.2849,0.57578065089,3.0954995527693896
"Cc1noc(C2CC[NH+](C3CCC(C)(c4ccccc4)CC3)CC2)n1
",3.04082,0.92333694721,3.763400235122901
"C[C@H](NC(=O)CCn1ccccc1=O)C(c1ccccc1)c1ccccc1
",3.5752,0.6830308594760001,2.5665053641183264
"CC(C)Cn1ncc2cc(C(=O)N(C)C3CC[NH+](C)CC3)cnc21
",0.8364,0.917973500592,3.6321379704653354
"CN(C)C(=O)c1ccccc1NCC(=O)Nc1ccc(OC(F)(F)F)cc1
",3.3376,0.790562210807,2.0240604732725327
"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)nc1C
",2.83192,0.405631075029,3.1249702032740005
"CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1
",4.7484,0.374728369707,2.9806940567856093
"Cc1cc(N2CC[NH+](CC(=O)N(C)c3ccc([N+](=O)[O-])cc3)CC2)nc(C(C)C)[nH+]1
",0.6036199999999999,0.561844577274,4.209532790847552
"CC[C@@H](C)CN(C)C(=O)Nc1cccc(C#N)c1
",3.06808,0.875352447358,2.58248961151096
"CCn1c(CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)nc2ccccc21
",2.6505,0.643347131528,2.3798734685297718
"C#Cc1cc(F)c(NC(=O)N(C)[C@@H](C)c2cc(F)ccc2F)c(F)c1
",4.4492,0.615993594762,3.0742032163956563
"FC(F)(F)c1ccccc1CNCc1cccc(CN2CCOCC2)c1
",3.8274,0.8170353991410001,2.053473797155968
"Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc3nsnc23)o1
",3.78052,0.508483972703,2.374194469220745
"CCC1(CC)[C@@H](NC(=O)c2cc(S(N)(=O)=O)c(C)o2)[C@H](C)[C@@H]1OC
",1.80492,0.810889109644,4.107867517257307
"CN(CC(=O)N(C)[C@@H]1CCc2ccccc2C1)C(=O)c1ccccc1
",2.7745,0.856315562566,2.541940005904236
"CCn1c(=O)oc2cc(S(=O)(=O)/N=c3/ccc(C)c[nH]3)ccc21
",1.54052,0.793223684398,3.106220782589217
"CN(C)[C@H](CNCc1nc2c(s1)CCC2)c1c(F)cccc1F
",3.3025,0.8612657885799999,3.0912336131239613
"O=C(NCc1ccco1)c1ccc(-n2ccnc2)nc1
",1.7903,0.7881583721050001,2.2055416102545404
"O=C(Nc1nc2ccc(Cl)cc2s1)c1ccccc1OC[C@H]1CCCO1
",4.7598,0.653910508436,2.5385588761724933
"Cc1cc(NC(=O)N2CCC([NH+](C)C)CC2)no1
",0.12382,0.8076992756910001,3.4432735798380687
"CC[NH+](CC)[C@H](C)CNS(=O)(=O)c1cccc2cc(C)cnc12
",1.1347200000000002,0.806999595826,3.746658228508577
"C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2
",3.5816,0.324939645081,3.3087762960553952
"CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccc1[N+](=O)[O-]
",3.287,0.57588126312,2.692077466827925
"CC(C)=CC(=O)Nc1ccc(C(=O)[O-])cc1
",0.9548,0.779097503563,2.4729788867973483
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc(-n2cncn2)nc1
",2.3047,0.598293005763,2.5497370989625043
"NC(=O)[C@@H]1CC[C@H](C[NH2+]C2C3CC4CC(C3)CC2C4)O1
",0.4074,0.799151157845,5.584003427293467
"ClC1CC([NH2+]C[C@H]2CSc3ccccc32)C1
",2.2091,0.8209795913860001,4.278907064662339
"c1ccc2c(c1)C[C@H](C[NH2+]C[C@@H]1CN3CCC[C@@H]3CO1)O2
",0.4167,0.8914615749510001,4.283197015018139
"CCOc1ccccc1N1C[C@H](C(=O)NCc2ccccc2OC)CC1=O
",2.7632,0.811445177324,2.3997668948952415
"CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCOCC4)c(C)c23)CC1
",0.19692,0.8498760945530001,3.5002731817713526
"C[C@H]1C[C@@H]1COC(=O)c1cnc([C@@H]2CCCO2)s1
",2.8074,0.7819801248880001,3.727329260138323
"COCc1cn(C2CCN(c3[nH+]ccc4ccccc34)CC2)nn1
",2.2333,0.7402003905079999,3.320051222191536
"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C
",2.97102,0.389520250573,3.1398018392834564
"CCOC(=O)N1N=C(C(=O)OC)/C(=C(/Br)C(=O)OC)S1
",1.4152,0.325555536193,3.5678414847963724
"CC[NH+]1CCC[C@@H]1CN(C)c1ccc(CNC(C)C)nn1
",0.478,0.782894316714,4.5981499731209325
"CCOCCN(C)C(=O)N[C@@H](CC)c1cc(F)ccc1F
",3.0938,0.776451157826,2.7778470962098263
"CC[NH2+]CC(=O)NCc1sccc1CC
",0.51,0.745259736312,3.721900151770949
"COc1cc(CNC(=O)C(=O)Nc2ccc(C)nc2Cl)ccn1
",1.70192,0.660646995181,2.302101071050757
"COc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
",3.5542,0.479497353608,2.3218283138934317
"COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccccc12
",1.9098,0.576436785774,3.8294304989513286
"Cc1ccccc1[C@H](NC(=O)NC[C@@H](C)C[C@@H](C)O)C(C)(C)C
",3.78842,0.724149879693,3.4085822325931314
"Cn1c(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3ccc4c(c3)OCO4)nc12
",3.6437,0.399513428102,2.662094600891276
"CNS(=O)(=O)c1cccc([C@@H](C)NC[C@](C)(O)c2ccc(F)cc2)c1
",2.2921,0.703798139092,2.9856883580961746
"C=C1c2ccccc2C(=O)N1CC(=O)NC[C@@H](C)Oc1ccccc1C
",3.00522,0.8620894151430001,2.648530031405148
"C[C@H](CC(=O)Nc1ccc(F)cc1)[NH2+]C[C@@H]1CC[C@H](C(N)=O)O1
",0.1391,0.682561762623,4.046568030197167
"COc1ccc(-c2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)no2)cc1
",2.7814,0.53611003226,2.2886523196002617
"CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
",1.7283,0.551516432117,2.4661963020591138
"CCOC(=O)[C@@H](F)c1cc(C)cc(C)c1
",2.8771400000000003,0.711316284129,2.7050392666463523
"C#CCOc1ccc(CCNC(=O)C[NH+]2CCC[C@@H]2C)cc1
",0.4245,0.7324487853899999,4.099803336249146
"COCCN1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
",1.0098,0.461687309802,2.2929580331536736
"CCc1nnsc1C(=O)NC[C@H](C)[NH+]1CCCC1
",-0.1025,0.808668328947,4.475930261617156
"Cc1ccc(-n2c(N3CCOCC3)nn(C[NH+]3CCCC3)c2=S)cc1
",1.18451,0.8419377841600001,3.5817481803283813
"C[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccccn1)N1CCOC[C@H]1C
",0.9116,0.857585103994,3.390348729015475
"Cc1nccn1-c1ccc([C@H](C)NC(=O)NCC2([O-])CCC2)cc1
",1.82392,0.8847168180060001,3.2652460930494467
"Cc1c(C(=O)NCCc2nnc3ccccn23)cnn1-c1ccc(Br)cc1
",2.9584200000000003,0.528558753862,2.337141346453405
"Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C1CC1
",1.85174,0.6719128356820001,2.4324276850617452
"Cc1nnc2n1CCC[C@@H]2NC(=O)c1ccc(C2CCCCC2)cc1
",3.89912,0.8928128724240001,2.7855637907630197
"COC(=O)[C@@H](C)[C@H](C)[NH2+][C@@H](C)C(=O)N(C)C
",-0.7759,0.660491731094,4.444686155648588
"N#Cc1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O
",2.28038,0.806276174838,3.174200994193688
"O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@@H]1c1cccnc1
",4.2796,0.753447385044,2.7257409291695804
"CC[C@H](C)NC(=O)c1cccc(CNC(=O)C(=O)Nc2ccc(F)cc2)c1
",2.6089,0.68037587472,2.3169121096804552
"COCCC[NH+]1CCN(c2ccc(OC)c(F)c2)CC1
",0.5757,0.788234141765,3.4400801678610726
"CCO[C@@H](C)c1noc(CNc2ccc(Cl)cc2)n1
",3.4326,0.8605932331530001,2.74905457854644
"COc1ccc2c(c1)=C(C)[C@@H](C[NH2+][C@H](C)C1=CNN(c3ccc(F)cc3F)[C@@H]1C)[NH+]=2
",-0.5245,0.620117438688,5.142630174576907
"Nc1c(NNc2ccccc2)nc[nH+]c1-n1nnc2ccccc21
",1.6508,0.497792690498,3.2017309621698664
"Cn1ccnc1[C@@H](O)[C@@H]1CCC[NH+](Cc2ccccc2N2CCOCC2)C1
",0.7852,0.8293167866560001,4.343934051096406
"CC[NH+](CC)CC(=O)NNC(=O)c1cc(Cl)ccc1O
",-0.2687,0.584540091467,3.2614927184683613
"Cc1ccc(-c2nc(CCNC(=O)N3CCC[C@@H]4CCC[C@@H]43)co2)cc1
",4.16662,0.862574084061,3.069738068873073
"Cc1cncc(NC(=O)C(=O)N[C@H]2CCC[C@@]2(C)CO)c1
",0.99582,0.734681762466,3.51296482723234
"CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCCC1CCCC1)(C3)C2
",3.5481,0.7055586097959999,4.74791047895331
"C[C@@H](O)C[C@H]1CCC[NH+]1Cc1c[nH]nc1C(C)(C)C
",1.0254,0.772698073466,5.417998872345481
"C[C@@H]1CCC[C@@H](CCNC(=O)[C@](C)(N)C(F)(F)F)C1
",2.5987,0.829098299538,3.653608623824773
"COCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3
",1.831,0.636632329918,2.190720186584345
"Cc1c(Br)cccc1NC(=O)C=C1CCSCC1
",4.14942,0.795534338847,2.8497665572136337
"COc1cccc(-c2noc(C(=O)NCc3cccnc3)n2)c1
",2.0702,0.778985316289,2.059322551389448
"CCOC(=O)C(C)=C=Cc1cccc(OC)c1
",2.8167,0.451674952511,2.5398420319223884
"C[C@H]1CC[C@H](C)[NH+](CCC(=O)NC(N)=O)C1
",-0.7253,0.622254221239,4.890217228993847
"CC[NH+]1CCC[C@H]1CNCc1c(Cl)cccc1N1CC[NH+](C)CC1
",-0.1685,0.6834388880310001,5.1999772837690825
"COCCN1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2F)CC1=O
",2.167,0.8371333063249999,2.314315942058995
"O=C(NNc1ccc(F)c(F)c1F)Nc1cnn(CC(F)F)c1
",2.7141,0.444852896202,2.729557355391416
"N#CCCCOc1cccnc1NC(=O)Cc1c[nH]c2ccccc12
",3.42668,0.634349437078,2.286292542815209
"COc1ccc(CNC(=O)NCC#Cc2ccccc2)cc1C
",2.85452,0.8471460560699999,2.091095717029777
"Cc1cc(NC(=O)N(CC2CC2)C2CCCCC2)ccc1N(C)C
",4.63762,0.816278000273,2.2966805651840487
"N#CC(C#N)=CN[C@@H]1CCSC1
",1.01256,0.6516443837979999,4.110363636852084
"C[C@@H](Cl)c1ccc(Oc2ncccn2)cc1
",3.5687,0.743410662631,2.6115953589767216
"CC(C)C[NH+]1CCC[C@H]1c1cccc(F)c1
",2.2015,0.8017639035340001,4.467765597267865
"COc1cccc(OC)c1OC1CC[NH+](C/C=C/c2ccco2)CC1
",2.4363,0.837776350688,3.503974523847875
"CC[C@@H](C)CN(C)c1[nH+]cccc1C(=O)[O-]
",0.3465,0.738102500067,4.6303799899170635
"Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCC1=CCCCC1
",3.40224,0.692713950707,2.798113461822428
"CC(C)[C@@H]([NH2+]C1CCC(O)CC1)c1ccc(C(F)(F)F)cc1
",3.2694,0.864121083212,3.7832910434907316
"OCC#CC1=CC[C@H]2C(C#CCO)=CC[C@H]12
",0.8704,0.5964820397199999,4.647401316331409
"O=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)NC[C@H]1CCCO1
",1.813,0.791031085264,2.7386658389891227
"CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1
",1.3551,0.684814968651,4.07924173269685
"C[C@@H](C(=O)Nc1ccccc1N)[NH+](C)C[C@@H]1CCCN1C
",0.2047,0.696413816239,4.0515168710242015
"COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3ccc(OC)cc3OC)ccc12
",2.14562,0.491058151091,2.5500751779314825
"CC[C@H](C)C[C@@H](C)NC(=O)c1cccc(C(=O)NC)c1
",2.6007,0.836457568487,2.63939650705456
"CC(C)([NH3+])CS[C@H]1CCOC2(CCSCC2)C1
",2.1849,0.8609442107780001,5.0286919544485045
"COc1ccc(NC(=O)c2ccc(NC(=O)COc3ccccc3F)cc2)cc1
",4.1041,0.6087088809969999,1.6857870716602434
"CCN(C)C(=O)[C@H]1CSCN1C(=O)C[C@@H](O)c1ccccc1
",1.4899,0.900808315008,3.239709659434157
"CCn1c(C)cc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2C)c1C
",3.15796,0.887856995569,2.0987548849149444
"CN(CCCNC(=O)Nc1cccnc1-n1cncn1)c1ccccc1
",2.3103,0.638869553498,2.326858841690381
"Cc1ccc(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cn1
",0.97072,0.926286686546,3.1027687052356017
"Cc1ccc(CN(C)C(=O)c2cccc(NS(C)(=O)=O)c2)o1
",2.23172,0.917547786585,2.0987033571867566
"COc1ccc([C@H]2CCC[NH+]2Cc2noc(C)n2)c(OC)c1
",1.31522,0.912508823778,4.249596742842551
"CC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccccc2)c1
",2.8031,0.883336559666,2.7850277283484197
"N#Cc1ccc(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)o1
",1.79998,0.944873687345,4.535186159579662
"C[C@H](NC(=O)N(C)[C@H]1CCc2ccccc2C1)c1nc(C(C)(C)C)no1
",3.627,0.887969271002,3.3239300729216548
"CN[C@H]1COC[C@H]1CN(C)C[C@@H]1CCC[NH+]1C
",-1.1703,0.6707887685930001,5.32023947245966
"O=C(N[C@H]1CCc2ccccc21)N1CC[C@H]([NH+]2CCCC2)C1
",1.1365,0.854963902083,4.246885804550077
"C/[NH+]=C(/NCc1cccc(-c2nc[nH]n2)c1)N[C@H](C)c1ccccc1
",0.9785,0.419856877401,3.6430560984553257
"COc1ccccc1CN1C[C@H](C(=O)NCC2(C)COC2)CCC1=O
",1.5865,0.856866894392,2.865674087315781
"COc1ccc(OC)c([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[NH+]2CCCC2)c1
",2.1993,0.793896963425,3.6875599301334
"Cc1ccc2c(c1)CCN2C(=O)CCSc1ccccn1
",3.46152,0.793072039389,2.205502889032422
"Cc1ccc(CNC(=O)[C@H](C)[S@@](=O)Cc2cccc(F)c2)cc1
",3.08772,0.872022546885,2.8588930006625968
"CC[NH+]1CCN(CC(=O)NCc2cccc(NC(=O)C3CCC3)c2)CC1
",0.2618,0.6700840263960001,3.0260313605655313
"Cc1cc(Cl)ccc1-c1ccc(C(=O)[O-])c(Cl)c1
",3.33232,0.830687684617,2.3106141701049445
"O=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)NCc1cccs1
",4.6218,0.5743063312610001,1.8804891817713545
"Cc1cccc(CSc2nnc(C(F)(F)F)n2N)c1
",2.61142,0.694460486814,2.286552197962388
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC1
",3.732,0.819027468479,1.5528396854080435
"Cc1cnc(C[NH+]2CCCC[C@H]2[C@@H](C)NC(=O)OC(C)(C)C)o1
",1.83362,0.892504605129,4.711664596131231
"CCC(C)(C)C(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
",4.3295,0.791093827169,2.8468470962098285
"O=C(NCc1cscn1)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1
",3.1259,0.888721209244,3.276992450260135
"C[C@]1(C2CC2)NC(=O)N(Cc2ccc(-c3ccccc3)cc2)C1=O
",3.5741,0.854153959505,2.4276424359953506
"COCCC1(C(=O)N[C@@H](CO)c2ccco2)CCC1
",1.636,0.794133608292,3.1629778489866918
"C[C@@H]1CC(C(=O)Nc2cnc(C(C)(C)C)nc2)C[C@@H](C)O1
",2.9162,0.901826446132,3.342160499436722
"Cc1ccccc1N[C@@]1(CO)CCCS[C@@H]1C
",3.05352,0.8557719440289999,3.6213412037600885
"O=C(Cc1ccc(Br)cc1)OCn1nnc2ccccc2c1=O
",2.2974,0.656656636496,2.0944104023444634
"C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1Cl
",4.3076,0.6136931164289999,2.324350536200884
"[NH3+][C@@H](Cc1ccnc2ccccc12)[C@@H]1C[NH+]2CCN1CC2
",-1.0295,0.795886677332,5.469971214147165
"C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C)c2)nnc1-c1ccoc1C
",4.46024,0.461483147823,2.8130174942958397
"C[NH+](C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1
",0.3879,0.75921053868,3.788693304509449
"O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(F)cc1F
",2.503,0.8941782760179999,2.081798543290974
"Cc1ccc(NC(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccc(F)cc4)c(=O)n32)cc1F
",3.84442,0.460055565762,3.0119513729095466
"CCCN[C@H](c1ccc(C)cc1)[C@@H](C)[NH+]1C[C@@H](C)[C@@H](C)C1
",2.59492,0.8205881327410001,4.569625457833395
"Cc1ccc(OC(=O)C2CCN(c3ncccn3)CC2)c(C)c1
",2.9154400000000003,0.63868511055,2.1024327799668416
"COc1ncccc1C[NH2+][C@@H]1CC(C)(C)OC1(C)C
",1.4997,0.905904643002,4.159906452313699
"Cc1ccc(CNC(=O)C2CCN(Cc3cnc4cnccn34)CC2)cc1
",2.56612,0.755110249762,2.3390348225975157
"CC(=O)N[C@H]1CCC[NH+](CC=C(C)C)C1
",0.136,0.656313245456,4.865048101886676
"Cc1cc(Oc2nc(Br)cs2)ccc1[N+](=O)[O-]
",3.91452,0.614824568486,2.6014662545083134
"O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3Cl)nc1N2
",5.154,0.301819361591,3.3332638099708145
"CCC[C@@H](C)NC(=O)CSC1=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N1
",2.05536,0.776606250924,3.6362932883359904
"Cn1ncnc1CC1CC[NH2+]CC1
",-0.669,0.686090677103,4.18041667308575
"C#CCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO
",3.2169,0.453525980057,4.266334483642473
"CCC1(CC)CC(=O)N(CN(C)Cc2cc(Br)ccc2OC)C1=O
",3.4123,0.6487026107630001,2.663759431208952
"O=C1O[C@@H](CO)CN1c1ccc(Cl)cc1
",1.6575,0.843049118671,2.451919706206791
"Cc1cccc(C(=O)N(CC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)c1
",3.01286,0.7437063646750001,3.0090506433098145
"Nc1nonc1-n1nnc(C(=O)NN=C2CCC(c3ccccc3)CC2)c1-c1ccccc1
",3.3431,0.443837737808,2.752142234930238
"CC[C@@H](CS)C[NH+](CCC#N)C1CC1
",0.90338,0.61363135295,5.325988962672398
"CCO[C@@H](C)c1nc(CC(=O)N(C)Cc2nccs2)cs1
",2.8982,0.7788178029620001,3.199883588352832
"O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",1.3242,0.611807697213,2.9125024289725636
"O[C@H]1C[NH2+][C@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)C1
",1.1245,0.8826424586130001,4.027812815363435
"CC(C)CCNc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)nn1
",3.5619,0.803615048287,2.346625109512296
"O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccco1
",5.5214,0.403697828197,2.308807736970355
"CCc1nc(C)ncc1C(=O)Oc1ccc2cn[nH]c2c1
",2.44292,0.588999296673,2.4939805435090925
"CCn1c(S[C@@H]2CCCCCC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.071,0.660944007827,2.9867031175564325
"CC1(NC(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)CCC1
",2.349,0.876502601247,3.3962698429039038
"CC(C)(C)[NH2+]Cc1ccn(CC(C)(C)C(=O)[O-])c1
",0.1261,0.830544016725,4.288629173946088
"Nc1cnccc1SCCCOc1ccc(F)cc1
",3.3641,0.637566236655,2.084962509958084
"C[NH+](C)[C@@H]1CCN(CC(=O)N2CCC(Cc3ccc(F)cc3)CC2)C1
",0.8256,0.8672076193070001,3.3945939604004423
"COc1cccc(N2C[C@@H](C(=O)N3CCC(Oc4nc5c(C)ccc(C)c5s4)CC3)CC2=O)c1
",4.34464,0.521488752173,3.0494394369347635
"C[C@@H](Cc1c(F)cccc1F)NC(=O)N1CCC[C@H]1c1ccncc1
",3.8375,0.886410570731,3.023766256254355
"O=C(NCc1cnn(Cc2ccccc2)c1)c1cccs1
",2.9229,0.7799772947939999,1.932389774278324
"Cc1ccc([C@@H](C[NH2+]Cc2cc(F)ccc2F)N2CCOCC2)o1
",2.00312,0.881177638321,3.617307781263892
"CC(C)c1ccc2c(c1)[C@H]([NH2+]CC[C@H](C)O)CCC2
",2.5217,0.8391106375149999,4.104535557461467
"CCOC(=O)c1c(NC(=O)/C=C(/C)C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2
",2.7105,0.6110973704020001,3.3888867250650723
"O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(F)c(COCC2CC2)c1
",3.1742,0.625543558332,2.2940207576549287
"Cn1cc([C@@H](O)CNC(=O)N[C@H]2CCN(c3ccccc3F)C2=O)cn1
",0.6973,0.742611954236,3.2324766219206005
"Cc1n[nH]c2ncc(C(=O)Nc3ccc(Nc4ccccc4)cc3)cc12
",4.26222,0.4958594914590001,2.127093457074997
"O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H]1COc2ccccc2C1
",2.2917,0.731232751569,2.7228694024882816
"Cc1nc(C)c(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)o1
",2.47194,0.841287733099,2.226794752660158
"COc1ccc([C@H]2CCCN2C(=O)NCc2ccc(N3CCC(C)CC3)[nH+]c2)cc1OC
",3.8009,0.720842660974,3.4921785256898765
"CC(C)c1cccc(C(C)C)c1NC(=O)CNc1ccc(F)c(Cl)c1
",5.7765,0.671473855474,2.0883202407015293
"O=C(Cn1ccnc1)Nc1ccnn1Cc1ccc(Cl)cc1Cl
",3.0734,0.759966365547,2.3617439687780295
"COc1ccccc1CNC(=O)NC[C@H]1CCC[C@H]1O
",1.6554,0.773192047601,2.705969516501254
"C[C@@H](O)CCNC(=O)c1ccc2c(c1)COCO2
",1.0538,0.850524767184,2.670340216368288
"O=C([O-])C1CC[NH+]([C@H]2CCOC3(CCCC3)C2)CC1
",-0.477,0.763965758539,5.435676344104492
"COc1ccc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1OC
",4.2399,0.8248090131710001,2.1765233727393465
"Cc1occc1-c1nnc(S[C@H](C(=O)N2CCCCC2)c2ccccc2)n1C
",4.229419999999998,0.579858626812,2.8216217266931327
"Cc1ccc([C@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)[NH+](C)C)cc1
",2.75814,0.667905946038,3.3262188996056903
"C[NH2+][C@@H](c1cccc(Cl)c1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",2.1777,0.928259897715,4.209059279887497
"Cc1ccc(NC(=O)NC(=O)[C@H](C)[N+]23CCN(CC2)CC3)cc1
",1.17762,0.8333046335240001,3.9963435161085834
"Cc1ccc(N[C@@H]2CCO[C@@]3(CCSC3)C2)cc1Br
",4.22412,0.8346061047769999,4.092914590908864
"COCCCNC(=O)C[NH+](C)[C@@H]1CCC[C@H](C)C1
",0.2325,0.657071618964,4.374216952446016
"Cc1cc(NC(=O)[C@H]2CC[NH2+][C@@H]2C)ncc1Br
",1.06282,0.8693802229340001,4.3165244893574695
"CC[C@H](Oc1cccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)c1)C(=O)[O-]
",1.67162,0.461875257094,3.5536552813090863
"NC(=O)C1(NC(=O)c2ccc3ccc(Cl)cc3n2)CCCCC1
",2.8062,0.900648407423,2.3553904238614063
"C[C@H](CNC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)Nc1ccccc1
",2.8602,0.852740744472,2.8254050805042024
"Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Br)cc2)no1
",4.11792,0.4588147258600001,3.229682099399997
"CSCCC[NH2+][C@@H]1CS[C@H](C)C1
",1.1969,0.689020416666,5.363326647128275
"COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3N2)cc1
",5.1864,0.499459987956,3.64061917588101
"CN(C)c1ccc(/C=C2/Oc3ccccc3C2=O)cc1
",3.3688,0.7647627791949999,2.058744135472409
"COc1cc(Cl)ccc1CNC(=O)N(C)Cc1ccc(F)cc1
",3.8293,0.87318881714,1.8985614075892183
"O=C(N1CCC[C@@H](O)C1)C1(c2ccccc2)CCOCC1
",1.7181,0.9086564314,2.7544195791194976
"COc1ccc(C[NH+]2CCN(C[C@@H]3C=c4ccccc4=[NH+]3)C[C@@H]2CCO)c(C)c1C
",-1.67336,0.5437934404770001,5.204032231821988
"Cc1csc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+](C)C)c1
",2.32552,0.870842760459,3.6386307762321635
"NC(=O)c1cc(Cl)nnc1NCc1cccc(OCC(F)F)n1
",1.8799,0.8003013764470001,2.829098667204603
"N#CC1(C(=O)N2CCN(CCNC(=O)c3ccccc3F)CC2)CCCC1
",1.78368,0.8610362963789999,2.363932155644216
"CN(C)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1
",2.4092,0.587595381698,2.749081559843253
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1cnnn1C)CC2
",-1.4821,0.7731619764300001,5.966041818189843
"CC1(C)[C@]2(C(=O)N(Cc3ccccc3)c3ccccn3)CC[C@@]1(C)C(=O)O2
",3.7367,0.753435942581,4.038497776527288
"COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)N(C)CC3)OCO2
",4.9949,0.611982551345,3.583081499261945
"COc1cc(Cl)c(C)cc1N[C@@H](C)C#N
",2.9810000000000003,0.8501592866509999,2.7935127281848158
"CC1(C)CCN(c2ncccc2C[NH2+]C2CC2)C1
",1.5437,0.8820945029709999,3.550908638661598
"C[C@H]1C[C@@H]1CN(C)c1ccc([C@@H](C)O)c(O)c1
",2.5377,0.841076704753,3.465263492910042
"Cc1cccc2nc([C@@H]3CCCC[C@@H]3C(=O)[O-])oc12
",2.15992,0.83029237962,3.572552732110717
"C[C@H]1CN(C(=O)C[C@H]2C[NH2+]CCO2)CCO1
",-1.414,0.669166956862,4.4233103464317445
"Cc1cc(NC[C@@H]2CCC[C@@H]2O)[nH+]cc1N
",0.96422,0.7234179792350001,4.510507135729402
"CCCOc1ccc(NC(=O)NCCn2cc[nH+]c2)cc1Cl
",2.5661,0.8200599328389999,3.0752881923515916
"CCCNC(=O)C[NH+]1CCC[C@@H](c2c(-c3cc(C)no3)cnc3cc(C)nn23)C1
",1.28964,0.661729440418,4.506017798769767
"COc1ccc(N2CCN(C(=O)c3c(C)[nH]c(C(C)=O)c3C)[C@@H](C)C2=O)cc1
",2.72024,0.819267785714,2.872751101411982
"C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccc(F)cc3)c2c1
",3.1603,0.606203224796,2.7430401979306787
"Cn1ccc(C[NH2+][C@@H](c2ccc(F)cc2)C(C)(C)C)cc1=O
",2.3752,0.925732591321,3.708537966567653
"CCn1nc(C)c2nc([C@H](C)Cl)n(CCC[NH+](C)C)c21
",1.39552,0.827635434409,4.384865020156951
"CS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1
",-0.4832,0.709557499789,2.052529887530376
"CCc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1
",4.5027,0.714773729797,1.7338665712518413
"CCCC(CCC)[NH2+]CC(=O)NC
",0.2646,0.604131990619,3.866989200558276
"C[C@@H](C(=O)NCc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1
",2.1493,0.901171266555,2.135418098844557
"Cc1cc(C)n2nc(C(=O)NNC(=O)c3c(C)nc4ccccn34)nc2n1
",0.7720600000000001,0.51574888075,2.682885880866362
"CCOc1ccccc1Oc1coc2c(C[NH+]3CCCCC3)c(O)ccc2c1=O
",3.2584,0.658207624781,3.4027171193234236
"C[C@@H]([NH3+])[C@@H](c1ccc(F)cc1)N1CC[NH+]2CCCC[C@@H]2C1
",0.2502,0.8431329022570001,5.176407472589734
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1cc(F)ccc1O
",1.8094,0.941378450614,2.3991095110329117
"CCc1noc(C)c1C(=O)Nc1ccccc1I
",3.40232,0.8409390334800001,2.1931708106073007
"C[C@H](NC(=O)N[C@H]1CCc2ccccc21)c1cccc(-n2cccn2)c1
",3.92,0.7270060114679999,2.9408485951888608
"CCC[C@H](NC(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)OC
",2.4288,0.477809340236,2.5442458671757042
"CCN(CCC(=O)OC)C(=O)c1cnc2c(c1)c(C)nn2C
",1.30192,0.786995005392,2.3632872033406027
"CCSc1ccc([C@@H](C)[NH2+]CCn2cccn2)cc1
",2.3197,0.788726973785,3.7375425039543653
"O[C@@H](COC[C@@H]1CCCO1)CN1CCc2c(F)ccc(F)c2C1
",1.8794,0.871704493089,3.311936335452806
"CCN(CC)C(=O)c1cc(NC[C@]2(C)CCCO2)ccn1
",2.5446,0.8732566795319999,3.187398581833928
"CCO[C@@H]1C[C@H](NC(=O)C(=O)Nc2cccc3cnccc23)C12CCCC2
",3.0273,0.805332653917,3.8418880481680375
"Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2c(Cl)cccc2n1C
",4.94564,0.511386600686,2.213309784195282
"C[C@@]1(C(=O)Nc2cn[nH]c2)CCCO1
",0.9173,0.747919137466,3.3954613489191887
"CCC1(CC)CC[NH+]([C@H]2CC[C@@](CO)([NH2+]C)C2)C1
",-0.4418,0.636569617963,6.142838798599862
"Oc1c(Br)cccc1C[NH+]1CCCN(c2cccnn2)CC1
",1.2399,0.870999979057,4.0765745050291935
"Cc1nc(C)c(C#N)c(S[C@@H](C(=O)NC[C@@H]2CCCO2)C(C)C)n1
",2.37702,0.627532992966,3.468259436399061
"CC[C@H]1C[C@]1(O)c1cc(C)c(Br)s1
",3.43652,0.8461984540440001,4.333333355444842
"CC[C@@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1
",3.6254,0.8336544842020001,2.259831958449736
"CC(C)C(=O)N1CCCC[C@@H]1C(=O)N[C@H]1CCc2ccccc2C1
",2.6972,0.923221811167,2.8548920978552523
"COc1ccccc1CNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
",2.91414,0.4817313562080001,2.329572900468632
"COC(=O)[C@H](C)[C@@H](C)Sc1ccc(F)c(Cl)c1
",3.7688,0.600233891154,3.1955606268370116
"Cc1cc(C)n(C)c(=O)c1C(=O)NCC1(c2ccccc2F)CCCC1
",3.3830400000000003,0.895203954947,2.5100448740790458
"CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1
",4.181,0.536946286888,2.33551666409711
"Cc1ccc(N2CC[C@@H](N[C@H]3CCOc4ccc(F)cc43)C2=O)cc1
",3.35282,0.914153247099,3.0815806657884828
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCCCn1cc[nH+]c1
",1.0713,0.744905759047,4.672021806717781
"Cc1nc(Oc2cccnc2)c2c(-c3ccccc3)csc2n1
",4.8540199999999984,0.517613116944,2.244329139489672
"COc1ccc2c(CC(=O)N3CCOC[C@H]3C(N)=O)coc2c1
",0.6966,0.910676636123,2.8742175184494037
"CN(Cc1csc2ccccc12)c1cc(-n2cccn2)nc(N)n1
",3.0956,0.612075049279,2.696397858935072
"c1ccc2cc3c(cc2c1)C[C@@H]1O[C@@H]1C3
",2.7058,0.587406576222,2.9961902407234486
"Cc1ccc(CNC(=O)NNC(=O)CCSc2ccc(F)cc2)s1
",3.2084200000000003,0.5341431867700001,2.302179184080515
"CCc1cc(=O)n2nc([C@@H]3CCCN(C(=O)c4cc5ncccn5n4)C3)cc2[nH]1
",1.6475,0.5770758881170001,3.603325135297727
"O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1nccn2ccnc12
",0.3223,0.904212124351,3.5210214258518513
"CCNC(=O)[C@H]1CCCN(C(=O)NCc2ccc([S@](C)=O)cc2)C1
",1.4817,0.851654261626,2.9970691222356134
"COc1ccccc1CNS(=O)(=O)c1ccc(OC)c(-c2noc(C)n2)c1
",2.54072,0.660913222683,2.185987500299559
"CNC(=O)c1cccc(NC(=O)N(C)[C@@H](C)Cc2ccc(Cl)cc2)c1C
",4.10292,0.797125472061,2.5293100251717515
"Cc1c(C(=O)N[C@H](C)c2cccc(N3CCCC3=O)c2)nnn1-c1cccc2cccnc12
",3.74172,0.495586303577,2.947853751945008
"O=[N+]([O-])c1cccc(C[NH+]2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)c1
",1.6046,0.61605592319,3.9669805277771095
"CNC(=O)c1ccc(OC)c(NC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1
",0.2419,0.6371506164940001,3.6832985972382217
"C[C@@H]1CC[C@@H](C)[NH+]1CCN1CC[NH+](Cc2ccc(CO)o2)CC1
",-1.0719,0.6570986586590001,5.530700671117141
"CSc1ccc(O[C@H](C)C(=O)N(C)CC#N)cc1
",2.15778,0.605883553235,2.773255702562766
"CC(C)c1cc(C(=O)Nc2ccc(OCC[NH+](C)C)cc2)on1
",1.5736,0.820385569217,3.0258416960507564
"Cc1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c(C)n1-c1ccc(C#N)cc1
",3.7405,0.531689446039,2.4385332975896024
"CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1
",3.0427,0.646907076028,3.391324602576054
"CC(C)C(=O)NCCNC(=O)c1ccccc1Cl
",1.842,0.806236131497,1.7083601669652282
"CCc1nn(C)cc1NC(=O)N1CCN(C(=O)CCC2CCCC2)CC1
",2.629,0.8735013026690001,2.5034064125405853
"COc1ccccc1OCC(=O)NC[C@](C)(O)C1CC1
",1.3512,0.799003051276,2.492829775401706
"CN(Cc1nc2c(s1)CCCC2)C(=O)NCC(C)(C)c1ccc(F)cc1
",4.2802,0.8130219220489999,2.5706788045321542
"O=C(NC[C@@H](O)c1ccco1)[C@@H](O)c1ccccc1
",1.1628,0.7634647179330001,2.8686681167261003
"Cc1n[nH]cc1C(=O)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3c(C)c(C)sc23)C1
",4.22666,0.48337066344,4.079724147036883
"COc1cc(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)ncn1
",1.2425,0.689226405758,3.2311015887230994
"COC(=O)C1(NCc2cnc(Cl)s2)CCCCC1
",2.762,0.860940622843,2.7489122585710994
"Cc1ccsc1CNC(=O)C[NH+]1CCC[C@H](O)C1
",-0.28768,0.728064375233,4.581113633884297
"CCCOCC(=O)[C@H]1CCc2ccccc2C1
",2.7872,0.725238319462,2.6396013639059124
"CCCC(=O)Nc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1
",3.9223,0.646337598748,1.9534768494119863
"COc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
",3.1151,0.902352107174,2.3851577915320306
"NC1=C([O-])NC(c2ccccc2[N+](=O)[O-])=NN1O
",-1.0036,0.473889434908,3.4807328514236264
"O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1c1cccc(Br)c1
",4.994,0.506547763718,2.1079677740602065
"Cc1ccc(N2CCCC2=O)c(C(=O)N(C)Cc2[nH+]ccn2C)c1
",1.54662,0.8631680477500001,3.3230360186857704
"O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(F)cc2F)CC1
",2.7021,0.8335613987459999,1.796367280132685
"Cc1ccccc1[C@H](O)CNC(=O)c1cccnc1OCC(F)F
",2.49732,0.813963978159,2.7688738772055874
"O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1ccco1)C1CC1
",2.0668,0.792976568029,2.163019229329386
"C[C@@H](CC#N)N(C)C(=O)c1nc(Cl)ccc1Cl
",2.76258,0.790337801972,3.0269173450676075
"C[C@@H]1NN(c2cccc(Cl)c2)[C@@H](C)[C@@H]1S[C@H]1N=NC(=O)NC1=O
",2.5715,0.869783911531,4.788722759746784
"C=CC(=O)Nc1ccc2sc(-c3ccccc3O)nc2c1
",3.7934,0.7009038306100001,2.251155928124476
"O=C(NCC1CCC(C(=O)N2CCOCC2)CC1)c1nn(-c2ccccc2)c2c1COC2
",2.2975,0.775631838193,2.6643033135907004
"CC[NH2+][C@@H](C)CSCC[NH+](C)C
",-1.1641,0.513949188243,6.0952830938656595
"Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
",4.9127,0.646485084493,1.8156200394232676
"O=C(CCc1c[nH]c2ccccc12)Nc1cccc2nsnc12
",3.7439,0.58364472936,2.1988343431095814
"CC(=O)Nc1cccc2c1CCN(CC(=O)N[C@](C)(C#N)C(C)C)C2
",2.05758,0.8614404683670001,2.912175347819984
"CSc1cccc2sc(N3CCN(C(=O)COc4cccc(C)c4)CC3)nc12
",4.05422,0.5690360795,2.2976417326968512
"Cc1cc(F)ccc1NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
",4.74592,0.7145904737790001,2.7425728039900186
"CCCOCC(=O)N1CCOc2ccc(OC)cc21
",1.8472,0.7673139070430001,2.1858258666014407
"CN(C)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cn1
",1.0333,0.668149286892,2.468768537138452
"CCC[NH+]1CCC[C@@]2(CC1)C[NH+]=C(N)N2C[C@@H]1CCCO1
",-1.9061,0.602922307285,6.133558886153676
"Cc1ccc(CN(C)C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)s1
",3.09892,0.835628265657,2.7308008680753275
"O=C(Cc1cccs1)Nc1cccc(N2CCCS2(=O)=O)c1
",2.4692,0.931913836023,2.2958024780658786
"COC(=O)[C@@]1(F)CCN(C(=O)CCc2ccc(F)c(F)c2)C1
",2.011,0.8026667140479999,2.9757464281061154
"CC(C)(C)c1csc(C[C@@H](C[NH3+])c2cccc(Cl)c2)n1
",3.6622,0.895003162066,3.4983701949821233
"CC(=O)NC[C@@H]1CCCN(C(=O)NC2CCCCCCC2)C1
",2.657,0.8385963060349999,2.534529724809412
"Cc1c(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cnn1C(C)C
",3.32692,0.904275689793,3.3167501423583605
"Cn1ncc2c1CCC[C@H]2[NH2+]C(C1CC1)C1CC1
",1.5495,0.8671022598720001,4.268370985599056
"C[C@]1(c2ccccc2)CCC[NH+](CCC(=O)Nc2cc(N)ccc2F)C1
",2.3731,0.7210889471969999,3.971919625936208
"C[C@](O)(CNC(=O)NC1CCC([NH+]2CCCCC2)CC1)c1ccsc1
",1.6348,0.6454611156960001,4.3561043070959995
"C[NH+](C)[C@H](CNC(=O)c1ccc[nH]c1=O)c1ccccc1Cl
",0.6439,0.770637867716,3.5303116740077547
"N#Cc1cccc(NCc2ncc(-c3cccs3)o2)c1
",3.88688,0.7621258376090001,2.351611492914253
"C[C@@H]1CCC[C@@H](NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)[C@@H]1C
",3.0256,0.6636460251780001,3.2965954340433203
"Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1
",5.19692,0.644208300996,2.9561545531711357
"COC[C@@H](C)CC(=O)Nc1cccc(Br)n1
",2.4552,0.84586736192,2.7996277700439145
"CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)cc1
",0.5757,0.571302320277,3.816946160680631
"C[C@@H](O)CN(C)C(=O)NCC[C@@H](C)c1cccc(C(F)(F)F)c1
",3.2212,0.827325291163,3.0890569705554096
"S=C(Nc1ccc(Br)cc1)NC1CCCC1
",3.6781,0.7925478076189999,1.8070441275222449
"C[C@@H](CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)[NH+](C)C1CC1
",-0.6386,0.670168464136,4.101762609179081
"O=C(CCl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F
",1.805,0.7370276674349999,3.580813158629629
"CSc1ccc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1
",3.0873,0.389873812714,2.399281412540585
"COc1ccc(CN2C[C@H](OC)CN(C(=O)C3=NNC(=O)CC3)CC2=O)cc1
",0.147,0.793878477009,3.0784502455722844
"CC(C)C[NH+]1CCC[C@@H]1CNC(=O)N(C)C[C@@H](C)O
",-0.2881,0.64399936376,4.979882234684502
"Cc1ccc(NC(=[NH2+])Nc2ccccc2F)cc1
",1.77322,0.560880864414,2.294975606987391
"CCCC(=O)Nc1c(/C(N)=N/O)cnn1C
",0.2532,0.302543459464,2.597088725795558
"Cc1ccc2ncc(C(=O)Nc3ccn(Cc4ccccn4)n3)n2c1
",2.53482,0.621818085863,2.5000961255338616
"O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
",2.4337,0.679675280365,1.695618146268643
"O=S(=O)(/C=C/c1ccccc1Cl)[N-]c1ccc(-c2ncon2)cc1
",4.3959,0.644021084959,3.4521378207124265
"CN(C(=O)Cn1c(S(C)(=O)=O)nc2ccccc21)C1CCCCC1
",2.2309,0.850579455393,2.34302798194639
"Cc1ccncc1NC(=O)N1CCC2(C1)OCCO2
",1.3707200000000002,0.839796400487,3.111472294164156
"COc1ccc(CN(C)C(=O)N[C@H]2CCC[C@H]2SC)cc1F
",3.2598,0.888083099213,3.2122488775930496
"C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c1C
",3.59424,0.446610865754,2.8840630447318194
"C[C@H]1CCC[C@]1(O)C1(C#N)CCC(C(C)(C)C)CC1
",4.28378,0.735467872273,3.9773507713264036
"COc1cccc(/C=N/NC(=O)[C@H](C)n2nnc3ccccc32)c1O
",1.8568,0.54913234836,2.8150758672260117
"Cc1nn(CC(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
",3.45464,0.345111206584,2.925246351776833
"Cc1ccc(NC(=O)C(=O)NCCCS(C)(=O)=O)c(F)c1
",0.62352,0.6265775657370001,2.0729035105420603
"CCc1nn(C)c2c1nc([C@H](C)Cl)n2Cc1cscn1
",3.1368,0.686313683572,3.6728812289481594
"CN(Cc1ccccc1Br)C(=O)N[C@H]1CCS(=O)(=O)C1
",1.7776,0.899086052702,2.7540261390380687
"O=C(CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccnn1C1CCCC1
",2.311,0.7233042414659999,2.9781544255958288
"CCC[C@@]1(C)CCC[NH+](CC(=O)NCC#N)C1
",0.11128,0.685831588647,4.950230545003951
"COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1OC
",2.3625,0.918094607592,1.7739768359108972
"Cc1ccccc1COC1CCN(C(=O)N[C@@H](C)[C@@H]2CCCO2)CC1
",3.25312,0.8758409957179999,3.0614518196346374
"CC(C)COc1cccc([C@H]2NC(=O)c3ccccc3N2)c1
",3.5755,0.8842754092339999,2.6475077467874346
"Cc1nc(/C=C/C(=O)N2CC[C@H](C)[C@H](O)C2)cs1
",1.69402,0.835500416017,3.3965251632960616
"Cc1ccc(-c2noc([C@@H](C)N3CC[NH+](CCC(C)C)CC3)n2)cc1
",2.35262,0.875408867447,3.8548245129464886
"Cc1c(Cl)cccc1NC(=O)CCCNc1ccccc1[N+](=O)[O-]
",4.38742,0.422988862771,1.9313921610508693
"CCc1nc2c(=O)n(CC(=O)NCc3cccc(C)c3)nc(C)c2s1
",2.34864,0.7619802221940001,2.4181327746381833
"O=C(NCCNC(=O)C1CC1)c1ccc(NC(=O)C2CC2)cc1
",1.2911,0.670232067102,1.7477465037430644
"CCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)N2CCC(C)CC2)cc1
",2.94118,0.501099564146,2.2752820054074103
"CCN1CCO[C@H](C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)C1
",1.74158,0.926981714853,3.155016987462523
"CC(C)S(=O)(=O)c1ccccc1NC(=O)N(C)Cc1ccc(Br)cc1
",4.2951,0.745234938499,2.1115105121947426
"CCOC(=O)C1=C(CN(C)Cc2ccccc2F)NC(=O)NC1
",1.3875,0.785147090654,2.517754917204602
"CNS(=O)(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1C
",2.29452,0.908278668016,1.8196941264175277
"Cc1c(Br)cccc1CS(=O)(=O)C[C@@H](C)CO
",2.30072,0.906778365982,3.085511191221453
"O=C(NNc1ccccn1)N[C@H]1CC[NH+](C2CCCC2)C1
",0.3075,0.617183775932,4.4239787572400395
"COCCNC(=O)c1csc(NC(=O)c2ccccc2)n1
",1.7716,0.802967013163,1.8255943896629367
"CCCCn1nc(C)c(/C=C/C(=O)N2CCC[C@@H](CNC(C)=O)C2)c1Cl
",3.0329200000000003,0.730907002406,2.9838921757676338
"Cc1c(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c(=O)oc2ccccc12
",1.84422,0.6794317532699999,3.964058026840221
"O=C(Nc1nnc(C2CC2)s1)c1ccc(OCc2cscn2)cc1
",3.7033,0.7065967140739999,2.312155221572436
"O=C1N[C@]2(CCc3ccccc3C2)Nc2ccccc21
",2.7271,0.7640946954760001,3.3466416243227237
"O=C(Cn1cnc2ccccc21)NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2
",1.7202,0.589243573667,4.051849034781235
"O=c1onc(-c2ccccc2)n1C[C@H](O)C[NH+]1CCCC2(C1)OCCO2
",-0.7140000000000001,0.7623706968199999,4.850517050723606
"CN(C)C(=O)CCC[NH+](C)C1CCC(=O)CC1
",-0.1188,0.751776346755,4.306530856773292
"O=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)Nc1ccc(F)c(F)c1
",3.3602,0.68050186132,2.4582946662223537
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1coc(-c2ccc(S(C)(=O)=O)cc2)n1
",1.0633,0.83892177792,4.392580454938437
"Cc1nc(CS(=O)(=O)CC(=O)NCCc2ccc(Cl)cc2)no1
",1.30512,0.8100294870129999,2.354110686435373
"C1COCC[NH+](CC[C@H]2C[NH2+]CCO2)C1
",-2.3561,0.5869601167490001,6.172901009954217
"COCCN(C)C(=O)Nc1c(F)cccc1F
",2.0749,0.884358369852,2.0304224346833646
"Cc1ncsc1CN[C@@H](C)c1cc(F)cc(F)c1
",3.58052,0.89386481866,2.844806804603582
"CC[NH+]1CCC(CCNC(=O)N2CCOc3ccccc3C2)CC1
",1.2955,0.8828284451530001,3.389465111682325
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)N[C@@H]1CCSc2ccc(F)cc21
",1.729,0.780386953021,4.56102289231703
"C[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2ccc(C#N)cc2)C1
",2.75748,0.855569532378,2.891425784443838
"CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCC(F)(F)CC2)[C@@H]1O
",-0.0364,0.585069085349,4.79882723349387
"O=C[C@@H]1CCCCN1c1ccc2nccnc2n1
",1.5826,0.754943880023,3.1429312690448006
"CC(C)(C)C(=O)NCCNC(=O)N1CCCC[C@@H]1CN1CCOCC1
",1.045,0.733763918264,2.847098482920176
"CN/C(=N\c1ccccc1OC)S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O
",3.27582,0.490062377047,3.0703081825549514
"O=C([O-])c1cccc(N/C(=[NH+]\Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1
",1.0601,0.472416785439,3.0112674495919665
"COc1ccc(Cl)cc1N[C@H](C)C(=O)N(C(C)C)C(C)C
",3.7944,0.842274041584,2.6185170410018777
"CCC[C@](C)(C[NH2+]C1CC1)C[NH+]1C[C@@H](C)[C@H](C)C1
",0.6893,0.678769087691,5.963708224031572
"CCc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
",0.3695,0.880069727318,2.012603118299607
"C[C@@H]1CCCN(C(=O)Nc2cccc(OCCF)c2)[C@H]1CO
",2.6596,0.875419084409,3.123297699949962
"CNC(=O)c1cccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1
",1.4743,0.752551788854,2.041082387250805
"Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1
",3.86142,0.593558723287,3.3946250225337704
"CCC[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)COC2)c1ccc(F)cc1F
",3.5911,0.766683993854,2.9363593971298503
"Cc1nc2sccn2c1CN1CCO[C@H](c2ccccc2Cl)C1
",3.93112,0.6944484664980001,3.0061392847657533
"Cc1c(NCC2(c3ccc(F)cc3)CCOCC2)cc(C#N)cc1[N+](=O)[O-]
",4.0743,0.610361049582,2.674160982080936
"CCC[C@]1(CO)CCCN(C(=O)CN2CC[NH+](CC)CC2)C1
",-0.392,0.728151984884,4.193336105525471
"COc1cc(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)c(OC)cc1Cl
",3.76502,0.8416636361419999,2.4054960522301543
"Cc1cccc(-n2nnnc2SCC(=O)c2ccc(O)cc2)c1
",2.65132,0.5712418697389999,2.051732779966841
"CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@@]21C
",2.5606,0.727308640396,4.2980542232741685
"CN(C)S(=O)(=O)c1ccc2[nH]/c(=N\C(=O)c3cc4ccccc4oc3=O)sc2c1
",2.3272,0.503026339068,2.767928169384474
"Cc1ccccc1[S@@](=O)CC(=O)Nc1sc(C)c(C)c1C
",3.72808,0.905890560553,3.0363280678697464
"CC(C)OCC[NH+]1CCN(Cc2cccc(-c3ccncc3)c2)CC1
",1.8741,0.839858959174,3.2576893815928694
"Cc1oc(-c2cccs2)nc1CS(=O)(=O)c1nncn1C1CC1
",2.6118200000000003,0.700267997695,2.9273579978259043
"N#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2[C@@H]1c1cccs1
",3.778480000000001,0.544144220664,3.07506056038302
"CCCNc1cc(C)ccc1C(=O)N(C)Cc1ncc[nH]1
",2.81222,0.852506249551,2.3228571797542035
"C=CCOc1ccccc1/C=C/C[NH2+]CC
",1.8479,0.551930682946,3.3351146960841183
"Cc1ccccc1/C([O-])=N/c1nnc(CC(=O)N/N=C/c2cc(Br)ccc2O)s1
",2.44602,0.323454444149,3.0345489740540583
"CCn1nc(C)c(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)c1C
",1.25604,0.7231713941269999,3.5995987794869797
"COc1cccc(Cc2cccc([C@H]3CCCN3C(=O)Cc3ccncc3)n2)c1
",3.9822,0.6195354964850001,2.7836908883681857
"Cc1nn(C)c(C)c1[C@H]1CCC[NH+]1Cc1ccn(-c2ccccc2)n1
",2.14264,0.7957447935699999,4.203886435019252
"CCN(CCNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)c1cccc(C)c1
",3.33292,0.846842136285,3.961904792459269
"Cc1noc(C)c1CCCNC(=O)N1CCOC[C@H]1CC(C)C
",2.68054,0.81403274786,3.04819500735473
"CC[NH+](CC)[C@H](C)CNC(=O)N[C@@H](C)c1ccc(Cl)s1
",2.0749,0.710995123684,4.228224712182765
"COc1cc(C)ccc1NC(=O)NCc1cc[nH+]c(N(C)C)c1
",2.20542,0.8912071759810001,3.019468138358449
"Nc1c(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]c(=O)[nH]c1=O
",1.4924,0.676352273215,2.3043452773467408
"COc1ccc(N2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCC2)cc1OC
",4.1195,0.606820371283,3.203950662962324
"CCc1nn2c(ncc3c(=O)n(N(C)C)ccc32)c1-c1ccc(Cl)cc1
",3.1246,0.550629129454,2.7619074662813627
"COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCSC2)c1
",2.7508,0.796921379274,3.1247453219886587
"COC(=O)c1ccoc1COC(=O)c1cc(Cl)cc(Cl)c1N
",3.3122,0.663818596677,2.415404126417526
"c1ccc(C[C@H]([NH2+]C[C@H]2CCCN(c3ncccn3)C2)C2CC2)cc1
",2.2777,0.8446381143899999,3.713131601339419
"C[C@H](CNC(=O)c1ccc(Br)o1)[NH+]1CCCC1
",0.8391,0.879361576436,4.333795614298376
"Cc1cc(C)cc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c1
",5.00796,0.615821489277,2.049763262178809
"C[C@@H](CCO)SC[C@@H]1CCCc2ccccc21
",3.6106,0.839317471813,3.1781622594900725
"CCc1c(C)sc2nc(SCC(N)=O)n(C[C@@H]3CCCO3)c(=O)c12
",2.08522,0.626491103655,3.0241866211780337
"O=C(Nc1cccc(C(=O)OCC(F)(F)F)c1)c1cccnc1
",3.053,0.867714658929,1.9598609268199867
"OC[C@H](Cc1ccc(Br)s1)c1ccc(F)cc1
",3.9683,0.873785217516,2.7023350373752986
"CCCNc1nnc(SCc2ccccc2Br)s1
",4.4148,0.7540219297190001,2.196646195222682
"Cc1c(Cl)cccc1S(=O)(=O)N[C@H](C)Cn1ccnc1
",2.21192,0.922731441036,2.7767388663107955
"CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)/C(=C(\[O-])OC)C(C)=N2
",2.2463,0.267529974092,3.8872017244731305
"CON(C)C(=O)CN1CCOc2cc(Br)c(Cl)cc21
",2.3211,0.786639612525,2.7131761624594284
"COc1cccc(-c2nc(Cn3cnc(C4CCC4)cc3=O)cs2)c1
",3.6912,0.682519759551,2.4538685438689503
"C[NH+](Cc1ccc(C#N)cc1)C[C@@H]1CCS(=O)(=O)C1
",0.0076799999999999985,0.8683420876010001,4.1885999986806235
"CC[C@@H](C(=O)N1CCC(n2nnc3c(=O)nc(C)[nH]c32)CC1)c1ccccc1
",2.18032,0.7505726982269999,3.1850736925050995
"NC(=O)COc1cccc(CNC(=O)N2CCC[C@H]3CCC[C@@H]32)c1
",2.0248,0.869745170026,2.8694127352741003
"CCc1c(N)nnn1CCSc1cc(Cl)ccc1Cl
",3.5218,0.837564396662,2.7542474921457067
"CCC1(CC)[C@@H](NS(=O)(=O)C[C@@H]2CCOC2)[C@H](C)[C@@H]1OC
",1.7819999999999998,0.7823520245610001,4.4486425738043085
"COc1ccccc1NC(=O)N1CCC(CNS(=O)(=O)C2CCCCC2)CC1
",3.1912,0.744165645638,2.2891756215857395
"COc1c(Cl)cc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])cc1Cl
",4.0735,0.611872719391,2.9576542362662948
"CCn1c(N)c(N2CCO[C@H](CO)C2)c(=O)[nH]c1=O
",-1.6638,0.642173090065,3.1539008310119225
"CC[NH2+][C@@H](Cc1nccn1C)[C@@H]1C[C@@H]1C
",0.5705,0.768533887259,4.741212431374341
"Cc1cccc(C)c1N[C@H](C)C(=O)N1CCC2(CC1)C[NH+](C)CCN2C
",0.92514,0.8559291040639999,4.588392759225629
"Cc1ccc(-c2c(C(=O)[O-])nnn2Cc2ccccc2F)cc1
",1.80442,0.7417316282809999,2.4510268735655507
"NC(=O)N1CCC([NH2+][C@H](c2ccccc2)C2CCC2)CC1
",1.6343,0.8763015949959999,3.6524328451976817
"CCC[NH2+]Cc1ccc(OC)c(OC2CCCC2)c1
",2.49,0.767167160036,3.0520836288392026
"C[C@H]([NH2+][C@H]1CCCc2cccnc21)c1ccc(F)cc1F
",3.0618,0.913474092299,3.893678434659394
"COC(=O)c1cccc(S(=O)(=O)N(c2ccccc2)C(C)C)c1
",3.0769,0.779424454169,1.9849661466002055
"Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3
",3.92274,0.6281855542010001,2.383491615155773
"C[C@H](NC(=O)NCC1(c2cccc(Cl)c2)CC1)[C@@H](C)CO
",2.6877,0.753090370835,3.2146349933638483
"O=[N+]([O-])c1ccc2oc(CN(CCO)c3ccccc3)nc2c1
",2.7349,0.552573479677,2.3465950177290797
"COc1ccc(CN(C)C(=O)c2[nH]c3c(C)ccc(C)c3c2C)c2cccnc12
",4.92216,0.517391333626,2.5224273146836182
"O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2ccc(F)cc2)nc2ccccc12
",4.5819,0.462699926285,2.2132810549982285
"CCNC(=O)N1C[C@H](C)S[C@@H](C)C1
",1.5417,0.705828483718,3.386968520280007
"Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1
",5.01812,0.739068103298,3.1503285391672526
"O=C(C[NH+]1CCCC[C@H]1C(=O)[O-])NC1CCCCC1
",-1.3774,0.697916197363,4.536475809033793
"Cn1cccc1C(=O)NNC(=O)c1ccc(CSc2ncn[nH]2)cc1
",1.5103,0.479273378824,2.422174313099718
"CCn1nc(C)cc1C(=O)NCC(=O)N1CCN(c2ccccc2F)CC1
",1.4291200000000002,0.869661935661,2.2046324395708154
"Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)no1
",3.04542,0.761613466551,2.751670498736841
"C[C@H](C[C@H]1CCCC[NH2+]1)[NH2+]CCc1nnc2ccccn12
",-0.2703,0.795230917736,5.011176275850461
"CS(=O)(=O)[N-]c1ccc(NC(=O)c2[nH]nc(-c3ccccc3)c2Br)cc1
",4.0563,0.608736483841,3.0703409752381603
"CC[C@@H]1CCCC[NH+]1c1ccc(N)cc1C
",2.05612,0.736127325361,4.7296609818832485
"CCCc1cc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc1C
",3.42132,0.752305894152,2.359037722177458
"Cc1ccc(Cl)cc1NC(=O)CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",0.77642,0.842188785349,3.4579795400677473
"CS(=O)(=O)CCCN1CC(=O)N2CCCC[C@@H]2C1=O
",-0.3556,0.733783163882,2.9053091150355925
"O=S(=O)(NCC1CCN(c2cccc[nH+]2)CC1)c1ccccc1Br
",2.4581,0.8220028202040001,3.1549231049933617
"CCO[C@@H](C)c1nc(CNc2ccc(C(N)=O)c(F)c2)cs1
",3.0907,0.810483996575,2.9357918757732016
"C[C@H]1CCC[C@H](C)C1[NH2+]Cc1ccnc(O[C@@H]2CCOC2)c1
",2.1374,0.909748526462,4.418559787487012
"C[NH2+]CCC(C)(C)c1cc(F)c(C)cc1F
",2.13412,0.815765750091,3.601626497326354
"O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",4.3494,0.644296326873,2.0841297566860604
"O=C(c1c[nH]cc1-c1ccc(F)cc1)N1CCc2[nH]ncc2C1
",2.7424,0.760199864036,2.676807281584626
"C[C@H]1CN(CCCCNC(=O)c2cc(F)ccc2O)C[C@H](C)O1
",2.1505,0.7900362163779999,2.8683581448933677
"CC[C@H](C)C[S@](=O)Cc1ccc(C(=O)N2CCCC2)cc1
",3.2174,0.796600110664,3.0042722677754323
"Cc1cc(C)nc([C@@H](C#N)C(=O)C2C[C@@H](C)O[C@H](C)C2)n1
",2.47332,0.852598332659,3.91271696874862
"C[C@H](CNC(=O)[C@@H](C)Oc1cccc(Br)c1)Cn1cc[nH+]c1
",2.2845,0.8180090003110001,3.9934503054090182
"COc1ccc(C(=O)NCc2ccc([N+]3=CCCC3)cc2)nn1
",1.9238,0.8618636254240001,2.9491156627556934
"C[C@H](C[C@@H]1NN=C(SCC(=O)C2=NC=CC2)N1N)c1ccccc1
",2.2169,0.776071383714,4.260311063033297
"CC1(C)[C@H]2CC[C@]1(C(=O)Nc1cc3c(cc1[N+](=O)[O-])OCO3)c1nc3ccccc3nc12
",4.0604,0.471926874818,4.246939113876591
"O[C@@H](c1cccc(F)c1)C(F)(F)F
",2.4214,0.680417727508,2.5528265313354246
"CCc1noc(CN(C)c2cc[nH+]c(C(=O)NCc3ccccc3)c2)n1
",2.0125,0.706475374076,3.183737181771352
"CCc1ccc(-c2ccc(SCc3ccncc3)nn2)cc1
",4.3933,0.627286954508,2.0862450139914905
"O=C(Nc1nc2c(s1)CN(C(=O)C1c3ccccc3Oc3ccccc31)CC2)c1cnccn1
",4.0079,0.469753875051,2.7209089385768617
"CCn1c(C)cc(C[NH2+]CC(OC)OC)c1C
",0.80714,0.729198723073,3.7509364815061073
"C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1
",2.7008,0.496707311885,2.4691276765561927
"CC(C)CCO[C@H]1CCN(C(=O)Nc2cnn(C)c2)C1
",2.089,0.901876833013,2.8495295805965095
"COC(=O)c1ccc(/C=N/NC(=O)C2=NN=C(c3ccc(C)s3)C2)cc1
",2.54222,0.498366016048,2.7478471609813333
"CC[C@H](C)[C@@H](C)NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.6312,0.8761930887289999,2.8662389406447506
"C[NH2+][C@H](Cc1c(Br)c(C)nn1C)C(C)(C)N1CCOCC1
",0.70612,0.856008021578,4.033061671108614
"CCCNS(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC
",0.696,0.796089513935,2.9649930864478393
"CS(=O)(=O)NCCOC(=O)c1cc(C#N)cs1
",0.32578,0.630168928859,2.66666825408136
"Cc1nn(C)cc1CN1CCN(C(=O)CC(F)(F)F)CC1
",1.32512,0.855123259402,2.3817569807560552
"O=C(CCl)O/N=C1/CCSc2ccc(F)cc21
",2.8076,0.469414222873,2.9078742741482486
"CC1(C)C[C@@](O)(C[NH2+]Cc2ccc(Cl)cc2)CCO1
",1.7235,0.8912525937350001,3.9144530304090415
"COc1ccc(-c2nc(C)cc(C)c2CNC(=O)c2ccco2)cc1
",3.89704,0.742203707874,2.153490456111637
"CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1
",1.5653,0.671403539537,2.79219445076564
"Nc1cnn(CC(=O)Nc2cc(Cl)ccc2Cl)c1
",2.4108,0.909251606355,2.062895118299608
"CC(=O)Nc1ccc(CC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1
",2.2057,0.838016977056,1.7877756433098142
"C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1
",3.7435,0.496099670804,3.473077919178694
"CC[C@H](C)c1ccccc1OC[C@@H](O)C[NH+]1CCC[C@H](C)C1
",2.2546,0.8118736663609999,4.476136663438614
"O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1
",3.5856,0.557653502683,2.224360046724204
"O=C([O-])c1cnc(Nc2ccccc2)nc1
",0.5837,0.8236092149959999,2.3467852646459906
"COc1ccc(/C=C/C(=O)c2c([O-])[nH]c(=O)sc2=O)cc1OC
",0.7835,0.649847320149,2.931328783962845
"NC(=O)c1ccccc1NC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1
",1.1516,0.8523896417479999,2.568571645622104
"Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCCC3)c(=O)[nH]c12
",1.16022,0.668398173318,4.3096595812311485
"CCCc1cc(C(=O)N2CCC[NH+](CC(=O)N(CC)CC)CC2)n[nH]1
",-0.0386,0.746184754471,4.065536285117981
"Cc1ncsc1C(=O)N1C[C@@H](C)Oc2ccc(Cl)cc21
",3.53262,0.790181412697,2.988023261915192
"O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])NC1CC1
",1.5788,0.5873000670449999,2.368887749044964
"C[C@@H]1CCCN2C(=O)CN(c3ccccc3)CC(=O)N12
",1.2611,0.782572060966,3.01093465578448
"Cc1noc(CNC(=O)N[C@H](c2ccccn2)C(C)C)n1
",1.96952,0.8821976362010001,2.9197477343762994
"Cc1ccccc1-n1c(C)cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c1C
",3.73776,0.380991341348,3.1367510716039844
"Cc1ccc(N2CCCC2=O)c(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1
",2.26112,0.8862102315260001,3.071697293521341
"CCCN(CC1CC1)C(=O)NCc1ccc([S@](C)=O)cc1
",2.7556,0.837208362758,2.8229538531552407
"C[C@@H]([NH2+]C1CCN(CCS(C)(=O)=O)CC1)c1ccc2[nH]c(=O)[nH]c2c1
",-0.0104,0.687431998743,3.857756944458639
"COc1cc(C[NH2+]C2CC2)ccc1OCC(=O)NC(N)=O
",-0.5053,0.654437145621,3.033906219901665
"C[C@H](CSc1ccccc1)C(=O)NCc1csc(C2CC2)n1
",4.0651,0.748797044874,2.8041912632709507
"CC(C)(CNC(=O)CCC(F)(F)F)c1ccccc1F
",3.562,0.8057860438940001,2.2895723991650225
"CN(C(=O)C1=Cc2cc(F)ccc2OC1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",2.0256,0.8380973895110001,3.6218027930424177
"C[C@H](CO)CSCc1nnc(-c2cccs2)o1
",2.6597,0.870871639548,3.0411906888666653
"C[NH+](C)Cc1ccccc1C[NH2+]Cc1ccc(Br)cc1
",1.3572,0.8041829758239999,3.847914985674839
"CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1ccc(OC)cc1
",0.8187,0.85475444721,3.8731303403925437
"CCC(CC)[NH+](CCO)Cc1ccnc2ccccc12
",1.8006,0.8127426373759999,3.929809149711607
"O=C(/C=C/c1cccs1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
",5.6865,0.357449830924,3.0269675072122983
"CC(C)NC(=O)CCS(=O)(=O)c1nc2ccccc2[nH]1
",1.2513,0.8782972868179999,2.309807543643186
"CC[NH2+][C@H](C)c1cccn1C[C@@H]1CCCc2ccccc21
",3.2525,0.85570847945,3.952996379173896
"CC(C)(C)NC(=O)C[NH+]1CCC[C@H](CCc2ccc(F)c(F)c2)C1
",2.107,0.849733431692,4.1137650308046565
"CCOC1CCN(C(=O)NCc2cn3c(C)cccc3[nH+]2)CC1
",1.77232,0.940934882497,3.454845367379429
"Cc1ccc(C)c(OCC(=O)Nc2ccc(Cl)cc2)c1C
",4.28276,0.877614292739,1.7177385806443706
"CC(=O)c1cc(F)c(C)cc1N(C)CCC(C)C
",3.81902,0.718558554375,2.324393167399444
"CCOCCCNC(=O)[C@H]1CC(=O)N(CC)C1
",0.3976,0.671590707338,2.570689783692812
"CCn1c2ccccc2c2cc(/C=C/C([O-])=N/S(C)(=O)=O)ccc21
",2.546,0.539502475978,2.8056548476180314
"CC[C@@H](NC(=O)N[C@H](C)c1nc(C)cs1)c1ccc(OC)cc1
",3.97162,0.811405347313,2.9011454045087515
"Cc1ccc(CC(=O)NCc2ccccc2Cn2cccn2)cc1O
",2.80432,0.723157079119,2.146976236176643
"[NH3+]Cc1ccc(O[C@@H]2CCOC3(CCC3)C2)c(Br)c1
",2.6715,0.924056092526,4.128524316132465
"CS(=O)(=O)Cc1cccc(C(=O)NCC(=O)NC2CC2)c1
",0.2396,0.806166835324,1.9555650779220493
"CNC(=O)N1CC2(CCCC2)c2ccccc21
",2.6578,0.727110043945,2.8641859792905273
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC[C@H](C(F)(F)F)C1
",3.0158,0.786424064158,3.401875962889473
"Clc1cc2c(cc1NCc1nc3c(s1)CCC3)OCO2
",3.626,0.915871278527,2.5332683377643197
"O=c1c(/C([O-])=N/c2nc(-c3ccc(Cl)cc3)cs2)c[nH]c2cc(F)cc(F)c12
",4.0218,0.389802909558,3.0077197160355937
"COc1cccc(Cn2ccc([C@@H](C)O)c2)n1
",1.9933,0.881125639491,3.0756533066060694
"Cc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(C(C)C)cc1
",4.1333400000000005,0.6251505463629999,2.100666042809681
"Cc1ccc(/C=C/C(=O)Nc2ccc(Nc3ccccc3)cc2)o1
",4.98352,0.624688846655,1.9289728039900176
"CC[NH2+]Cc1cc(Br)ccc1OC
",1.541,0.8629777364229999,3.2423974423165176
"CCCN1C(=O)CCc2cc(NC(=O)N(C)[C@H](C)c3ccccc3)ccc21
",4.6007,0.804525695863,2.6413197210164903
"CC[C@H](CSC)N(C)Cn1cc(Cl)cn1
",2.5674,0.76945139161,3.6563787788414754
"CC[C@H](C)C(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
",2.9011,0.868098853729,2.802878751853786
"C/C=C/C=C/C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
",2.31314,0.636740186633,2.538290822508321
"CC[C@@](C)(NC(=O)CCOC1CCOCC1)c1ccccc1
",3.0137,0.833163196109,2.9054703841500737
"CSCc1ccc([N+](=O)[O-])c(NN)c1
",1.7434,0.455495491143,2.407241314437078
"Cc1nc(Cl)cc(N2CC[C@H](C)C[C@@H]2c2ccco2)n1
",4.00902,0.756314418065,3.373300690590323
"Cc1cnccc1CCNC(=O)Nc1cnn(C[C@@H]2CCCO2)c1
",2.1297200000000003,0.853709152413,2.9058604902939926
"Cc1cc2nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc(C)c2cc1C
",4.24376,0.705408605977,2.72403426953033
"Oc1ccc(CNC[C@H]2CC[NH+](C3CC3)C2)cc1
",0.5489999999999999,0.7243963065800001,4.245227399982453
"CCOc1ccc(NC(=O)NCc2cn3c([nH+]2)CCCC3)cc1C
",2.66732,0.8818257842389999,3.1859505297425263
"O=C(NCc1ncc[nH]1)c1c(O)cccc1Cl
",1.6987,0.783138565831,2.3429656203020937
"C[C@H]1CC[C@@H](C)CN1C(=O)c1cc(C(C)(C)C)on1
",3.2327,0.7697020176520001,3.2822874229101138
"O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(Cl)nc1
",2.0375,0.6683768244899999,2.009463346976444
"CC(=O)c1c[nH]c(C(=O)NCc2cc[nH+]c(N(C)C)c2)c1
",1.0274,0.817204065659,3.4413770421828334
"CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])s1
",-2.3264,0.5230441006700001,4.42566564516782
"C[C@@H](Cc1cccs1)[NH2+][C@@H](C)[C@@H](C)C(=O)[O-]
",0.017,0.7846556213179999,4.809983597509052
"CC(C)N(C(=O)c1csc([N+](=O)[O-])c1)C1CCC1
",3.0594,0.615157169674,2.643248118299608
"CC(C)(C)OC(=O)NCc1ccccc1[C@@H]1CCC[NH2+]C1
",2.1521,0.899456691871,3.6010934970881654
"CCc1nncn1CCNC(=O)N[C@H]1CCN(c2ccccc2F)C1=O
",1.0843,0.817165817121,3.0563697745202325
"C[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
",3.7543,0.635603385689,2.6140761081824357
"CN(CC[NH+](C)C1CCCCC1)C(=O)CCc1nc2ccccc2[nH]1
",1.8013,0.8111034267180001,3.7013004609421554
"Cc1cc(C)c(C(=O)NC[C@H]2CCCCN2C(=O)OC(C)(C)C)c(=O)[nH]1
",2.51114,0.86194322965,2.8949973955478536
"COc1ccccc1COC1CCN(C(=O)/C=C/c2cnc(C)s2)CC1
",3.68112,0.706244610185,2.512881797155968
"ClCc1nc2cc(Br)cnc2n1CC(C1CC1)C1CC1
",4.3688,0.715006279713,2.889775410776052
"Cc1ccc2c(=O)c(C[NH+]3CCCC[C@H]3C)c(C)[nH]c2c1C
",2.41066,0.87792773205,4.319591626647274
"Cc1ccc(OCCCCN2CC[NH2+]CC2)c(C(C)(C)C)c1
",2.33052,0.818451475384,3.0981955656234814
"Cc1nc(NC(=O)c2cccc(F)c2F)ccc1Br
",3.68302,0.889183107068,2.131081192045228
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CC=CCC1
",3.5999,0.7593380411849999,3.3308824571282667
"CC(C)CN1C(=O)[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)[C@H](O)c2ccccc21
",3.7263,0.620649846778,3.270914863953577
"CCOc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccccc2C)cc1
",1.91422,0.717195406873,3.729206979368084
"CC(C)N(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)C(C)C
",1.7253,0.848853145951,2.3137094903805515
"CCn1nc(C)cc1C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1
",0.54672,0.737495345454,2.866923013780226
"Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1
",3.62524,0.910626923316,1.9003656343808293
"CCCC[C@@H](C(=O)[O-])[C@@]1(O)CCC[C@H](CC)C1
",1.874,0.776903930543,4.1120098474250915
"CC1(C)CN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC[S@]1=O
",2.623,0.6562436539190001,3.407765671913156
"COc1cc(C)ccc1OC(=O)[C@@H](C)n1cccn1
",2.36672,0.6257456978029999,2.635230388899608
"Cc1ccc(-n2c(SCC(=O)N3CCC3)nnc2-c2ccc(Cl)cc2)cc1
",4.22052,0.5795123824289999,1.9987299578420163
"Cc1n[nH]c2cc(NC(=O)[C@@H]3CCS(=O)(=O)C3)ccc12
",1.24452,0.881494422196,2.9404295805965117
"CC(C)[C@H](C)NC(=O)CNC(=O)c1ccccc1
",1.5771,0.838284769659,2.082818653897144
"O=C(Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",-0.2031,0.662260244292,3.796687374415722
"c1ccn2c(CN[C@@H]3CC[NH2+]C3)nnc2c1
",-0.8454,0.738972669921,4.055075584729229
"O=C(Cc1cc(F)ccc1F)Nc1ccc(NC(=O)c2ccco2)cc1
",3.9913,0.7005765911849999,1.9199575559917277
"Cc1cc(C)cc(OCCC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)c1
",2.44184,0.8592982252019999,3.1065729734807883
"C[C@H](Oc1cccc(F)c1)C(=O)OC[C@H]1CCC(=O)N1
",1.4148,0.8375012564480001,3.049985060168113
"C=C(C)C[NH+](CC)Cc1noc(C(C)(C)C)n1
",1.348,0.796071729166,4.6016958066060685
"O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1
",3.819,0.6641236603790001,1.9951976614732343
"Cc1ccc(NC(=O)C(=O)NCCOc2cccc(Cl)c2)cc1F
",2.92122,0.6377041820830001,1.9125448590990877
"COc1cc(OC)c(OC)cc1CNC(=O)CC1CCCCC1
",3.299,0.8224713204359999,1.9537305422046012
"CCc1ccccc1N(C)C(=O)c1cnc(N2CCOCC2)c2ccccc12
",3.9104,0.670593357734,2.32944344209856
"CCOc1ccc([C@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1
",4.18658,0.6431302365,3.5749516673720865
"CC[NH2+]CCC(C)(C)c1cccs1
",1.9991,0.7005574491840001,4.037797442316518
"c1ccc(SCC[C@H]2[NH2+]Cc3ccccc32)cc1
",2.9871,0.82363375496,3.518226189218965
"O=C(NCCCCOc1ccc(F)cc1)N1CCCCCC1
",3.5703,0.796443570109,1.7925298475713711
"COc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)c1
",3.3312,0.771268844313,2.070996230907939
"C/[NH+]=C(\N)SCc1ccc(OC(F)F)cc1
",0.5463,0.614872378531,3.1476407830406394
"CC[C@@H](C#N)OC(=O)c1cc(OC)c(OC)cc1C
",2.4712,0.762643503562,2.734754729376002
"O=C(NNc1ccc(F)cc1)Nc1ccc(C(=O)Nc2ccccc2)cc1
",4.2266,0.491103506456,1.7717496304770732
"COc1ccccc1[C@@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@H]1C(=O)[O-]
",1.2613,0.7604071513770001,3.569317507062856
"CC(=O)N1CCC[C@@H](c2cccc(-c3cccnc3)n2)C1
",2.8695,0.843518395766,2.65965514027965
"O=C(NC1(c2ccccc2)CCC1)c1ccc2c([O-])[nH]c(=S)nc2c1
",3.17519,0.7008871523929999,2.8903593618537826
"Cc1cc(C)c(S(=O)(=O)N2CC[NH+](C/C([O-])=N/c3nnc(-c4ccccc4C)s3)CC2)cc1C
",1.41848,0.412420039499,3.748898339386579
"CC1CCC(=NNC(=O)COc2ccccc2Br)CC1
",3.5102,0.8343042981350001,2.278888265027065
"CC(C)NC(=O)c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1
",2.7486,0.550367723678,2.0427879217958718
"CC[C@H]1CCC/C1=N\NC(=O)c1ccncc1
",2.3775,0.812381345895,2.9162107830581867
"COc1cc(-c2n[nH]c3c2[C@H](c2cccs2)C(C#N)=C(N)O3)cc(OC)c1OC
",3.3821800000000004,0.649433208006,3.3824801875625345
"CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)C[NH+](C)C1CC1
",1.45162,0.815417136411,4.0230026046998795
"CC(C)Cn1ccnc(NCCc2n[nH]c(-c3ccco3)n2)c1=O
",1.932,0.690979368653,2.8511023692074087
"F[C@@H](Cl)C(F)(F)OCCCl
",2.369,0.628668367739,3.7965115145179484
"CSc1ccc(CNC(=O)COc2cccc(C)c2)cc1
",3.41212,0.814186527634,1.7517713127398622
"COc1ccccc1[C@@H]1CN(C(=O)c2cccs2)C[C@H]1C(=O)N1CCOCC1
",2.4713,0.790643131764,3.0242284272659568
"Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)c1
",3.5639199999999995,0.804359354594,1.888838738055952
"CO[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C1
",1.537,0.862187848126,2.920077300474976
"O=C1O[C@@H](C(=O)Nc2ccc(CN3CCOCC3)cc2)Cc2ccccc21
",2.239,0.842902364512,2.5425762576843507
"Cc1cccc(C)c1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
",3.86944,0.834114537888,1.9812693464534041
"C[C@@H](/C=N/NC(=O)c1c[nH]c2ccccc12)c1ccccc1
",3.6872,0.543464614378,2.6123415723368857
"N#C[C@H]1CN(C(=O)c2csc(/C=C/C(=O)[O-])c2)CCO1
",-0.12422,0.7460888758249999,3.970368316860247
"O=C(C[C@@H]1NC(=O)NC1=O)NC1(c2ccc(F)cc2F)CCCCC1
",1.8385,0.7284144436059999,3.1505468345685284
"CC[C@@H]1CCCCN1S(=O)(=O)c1c(N)ccc(C)c1C
",2.8388400000000003,0.866229002398,2.727613738105669
"COc1ccccc1NC(=O)c1ccc(COc2cccc(Br)c2)o1
",4.882,0.610880305763,1.911205082330488
"Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC2(CCCCCC2)C1
",3.45282,0.603161724196,3.162450515113336
"Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1F
",2.7549,0.908095315317,2.146861853728105
"C[C@H](CNC(=O)c1ccc(-n2ccnn2)cc1)N1CCc2ccccc21
",2.4483,0.769709068046,2.8102513862939507
"O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1Cc1ccccc1
",4.5258,0.539206043415,3.154321427117865
"COc1ccc2c(c1)[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)CCCO2
",0.7538,0.860374716144,3.9366900616561566
"NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21
",1.5904,0.896055887525,3.4196904258229264
"CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1c(C)cccc1C
",3.84924,0.768427493334,2.312821021921481
"CN(C(=O)OC(C)(C)C)c1ccc(OC(=O)c2cc(C3CC3)on2)cc1
",4.1425,0.580126260217,2.517906845910032
"O=C1N=C([O-])/C(=C\c2nc3ccccc3[nH]2)C(=O)N1c1ccccc1F
",2.011,0.718669987236,2.984887701521872
"C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c2C1
",3.254,0.609115856928,2.6391471591371403
"CN(Cc1ccccc1-c1ccccc1)C(=O)c1sccc1S(=O)(=O)N1CCCCC1
",4.8619,0.511128808681,2.2437215082696405
"C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCCCC[C@@H]2C[C@@H](C)O)[C@@H]1C
",2.588,0.868632468599,4.017449003771748
"C[C@@H](C[NH+]1CCCCC1)NC(=O)NC[C@@H](C)C[NH+]1CCCC1
",-0.9423,0.5055215277740001,5.623829709875519
"C[C@@H](CO)NC(=O)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F
",1.3266,0.728315250536,2.8983414111683987
"Cc1nc2cc(NC(=O)C(=O)NCC3(c4ccccc4)CCC3)ccc2o1
",3.31282,0.68435433249,2.3696881996002594
"CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H]2CCCC[C@H]2C)[C@H]1c1cccs1
",5.3797,0.6777658580429999,3.591849151864081
"CC(=O)Nc1ccc2nc(NC(=O)C3(c4ccc(Br)cc4)CC3)sc2c1
",4.6875,0.603244929856,2.256822534774514
"Cc1c(O)ccc2c(COC(=O)c3ccc(S(C)(=O)=O)cc3)cc(=O)oc12
",2.56752,0.538802853623,2.2495245065365665
"CCn1c(Sc2ccc([N+](=O)[O-])cc2Cl)nnc1N1CCOCC1
",2.8474,0.5869063847820001,2.5250085958452217
"COc1cccc(C(=O)N2CC[S@](=O)C(C)(C)C2)c1OC
",1.6869,0.8590697900759999,3.2250681488414066
"C=CCOc1ccc(CN2CCO[C@@H](C)[C@H]2C)cc1
",2.8606,0.755090782007,3.080819398777382
"CC(C)NC(=O)C[C@@H](C)NC(=O)c1c[nH]c2cccc(F)c12
",2.34,0.793871499137,2.7465141204138064
"C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc(C)c(C)c2)c1=O
",1.04344,0.556359196113,2.4962519070460782
"O=C(CSc1ccc2ccccc2n1)NC[C@H]1Cc2ccccc2O1
",3.4468,0.701182167269,2.623363454705149
"O=C(Cc1ccccc1Cl)Nc1ccc(N2CCCS2(=O)=O)cc1
",3.0611,0.895590202961,2.110998414849746
"O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1C[NH2+][C@H](C(=O)[O-])C1
",-3.0331,0.645964206703,4.148688492526501
"Cc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccccc3Cl)C2)n1
",3.6019400000000004,0.900528558485,2.4781238839591517
"CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1cc(-c2nc(C)c(C)s2)sc1C
",2.14236,0.783689070141,4.520354913280121
"Cl[C@H]1CCC[C@@H]1C[C@@H]1CSc2ccccc21
",4.6735,0.658853271914,3.7987876777435137
"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CC[C@H](C)[C@H](O)C1
",3.04454,0.903292329315,3.0453281574272784
"CSC[C@](C)(O)CNC(=O)C(=O)Nc1ccccc1Cl
",1.5087,0.726432114753,2.8868880970800266
"Cc1ccc([C@@H]2CCCN2C(=O)CCCc2cc(F)ccc2F)o1
",4.55262,0.768621188519,2.7620290875790605
"Cc1nn(C(C)(C)C)cc1[C@H](C)NC[C@H]1C[NH+]2CCN1CC2
",0.17982,0.854447142535,5.5702442592855945
"CS[C@@H]1CC[C@H](NC(=O)c2ccc(Oc3ccc(C(C)=O)cc3)cc2)C1
",4.6954,0.717085189778,2.843100707017289
"C[NH+](C)Cc1noc([C@@H]2CCC[C@@H]2[NH3+])n1
",-1.4079,0.684023211422,5.3615482627014694
"CC(C)CC(=O)NCC#CCOc1ccc2c(c1)OCO2
",1.9598,0.846575286373,2.4632743896629403
"COc1ccc(Nc2n[nH]c(NC(=O)COc3ccc(Cl)cc3)c2C#N)cc1
",3.70448,0.544347391712,2.3625619677395857
"CC(C)CCNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
",2.7051,0.863279067598,2.2853725248066965
"O=C1c2ccccc2C(=O)N1/N=C/c1cccc2ccccc12
",3.4699,0.525593512583,2.0778247327901362
"COc1ccc2c(c1)OC[C@H](Cc1ccc(C(=O)N3CCOCC3)cn1)C2
",2.3564,0.82987689877,2.8719482148411184
"CCOC(=O)[C@H](C)N1CC[C@H](S(=O)(=O)NC2CC2)C1
",0.0941,0.7208454488770001,3.2933073324123754
"CC(C)c1nc(CN(C)C(=O)CN2C[C@@H]3CC[C@H](CC2=O)[NH2+]3)cs1
",0.5516,0.858632289931,5.053733913500724
"COC[C@H](C)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
",1.1405,0.590947522864,2.5573252276805043
"COc1ccc(OC)c(/C([O-])=N/S(=O)(=O)CC(C)(C)C)c1
",1.1866,0.6088742617440001,2.9779216623902105
"COC(=O)CN(C1CC1)S(=O)(=O)c1cccc(C#N)c1
",0.8843799999999999,0.763908055049,2.28006707744272
"CCOC(=O)[C@@H]1CCCN(C(=O)CCc2ccc(OC)cc2)C1
",2.4295,0.755690968043,2.278366394189049
"Cc1ccc(N[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)c(C)c1
",4.00926,0.8268674102179999,2.5980785322520337
"CSC[C@H](C)N(C)C(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1
",3.4337,0.838551753134,3.5426700280659884
"COc1ccccc1NCc1cn(C)nc1-c1ccncc1
",3.1028,0.7754084215729999,2.1018356168021413
"CCNC(=O)c1ccc(Cl)cc1NC(=O)CCc1cccs1
",3.7225,0.8202568577699999,1.9666655408095848
"COc1cc(CNC(=O)NCCNC(C)=O)c2ccccc2n1
",1.1787,0.706470338228,2.1558481753406973
"Cc1cnc(CCNCc2cccc([N+](=O)[O-])c2)s1
",2.69202,0.498387401797,2.3009156101911845
"C=C(C)[C@@H]1CC[C@H](C)[NH2+][C@@H]1c1ccccc1
",2.6657,0.729173005037,4.3077238479562805
"CCn1c(N2CCC[C@H](C(=O)Nc3cccc(Cl)c3)C2)cc(=O)n(C)c1=O
",2.0754,0.8704067589360001,2.7872511866035343
"COc1cccc(OCC(=O)Nc2ccc(-c3nncn3C)cc2)c1
",2.5082,0.746083496945,1.9842858515612587
"CCc1nc(CC(=O)N[C@H]2C[C@](C)(OC)C2(C)C)cs1
",2.5678,0.906291404029,3.739088814746868
"COc1c(Br)cc(Cl)cc1[C@@H]([NH3+])C1(CC(C)C)CCCC1
",5.0006,0.739912757895,3.7072835334567924
"CC[C@H](C)n1ncc(C(=O)N[C@H]2CC[NH+](CC3CC3)C2)c1C1CC1
",1.5285,0.803514842403,4.712431827573855
"CC(C)([C@H](Cl)Cc1ccc(F)c(F)c1)S(C)(=O)=O
",2.9379,0.793452348003,3.0322248514263244
"C(=C/c1ccsc1)\c1ccccc1
",3.9185,0.644302369118,1.9121983298904808
"COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(C)c2)c1
",3.50322,0.8981130056669999,2.136010791283921
"CC[C@H](CC(N)=S)[NH+]1CCN(C)C(=O)C1(C)C
",-0.4233,0.6987835255949999,5.010284822641207
"CC(C)c1ocnc1CN(CC1CCC1)CC(F)(F)F
",3.9624,0.766465154377,3.053977333852976
"C[NH2+]Cc1ccc(OCc2ccc(F)cc2)c(OC)c1
",2.1065,0.880194908978,2.4911765241363777
"CC(C)c1cc(C(N)=O)c(NC(=O)[C@@H]2CCCO2)s1
",2.0879,0.8905336405650001,2.9289860381125132
"CN(Cc1nccn1C(F)F)C(=O)NCC1(C)Cc2ccccc2C1
",3.2247,0.8879024571590001,2.9568767306821364
"O=C(c1ccccn1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12
",4.7824,0.544848942531,4.140926551470994
"CC(C)NC(=O)CC[NH+](C)[C@H](C)c1ccccc1
",1.177,0.789334814682,3.7704379482254176
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)CC2)cc1
",4.90412,0.41867425767,2.307601045398119
"O=c1[nH]c2c(Cl)cc(Cl)cc2c(=O)o1
",1.7881,0.757819334909,2.5631490067447693
"Cc1ncc([C@@H](C)[NH2+]CCCN2CC[NH+](C)C[C@@H]2c2ccccc2)s1
",1.03762,0.7341138901459999,5.063647762630744
"COc1cccc(OC[C@@H](O)C[NH+]2C[C@@H](C)C[C@@H](C)C2)c1
",0.9957,0.83400106027,4.402653456944362
"C[C@@H]1c2ccccc2O[C@H]1C(=O)NNC(=O)c1ccc(Cl)cc1F
",2.8048,0.814802066514,3.0808032209726965
"CS[C@H]1CCCC[C@H]1[NH2+][C@H]1CCN(c2cc(C)nn2C)C1=O
",1.07142,0.91383488435,4.802726769496939
"CC(C)[C@@H](CO)NC(=O)NCCNC(=O)c1ccc(F)cc1
",0.8716,0.572013080264,2.452945658875347
"O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC12CC3CC(CC(C3)C1)C2
",2.2466,0.8005486404269999,4.319858364099893
"O=C(NC[C@@H]1CCCS1)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.3995,0.613511514508,4.7987147880157135
"Cc1c(C(=O)Nc2ccc3nc(-c4cc(F)ccc4F)[nH]c3c2)[nH]c2c1C(=O)CCC2
",4.91592,0.420729285263,2.6184245077982027
"O=C(CCc1nc2ccccc2s1)NCC(=O)Nc1cccc(F)c1
",3.1229,0.702654380745,1.9806146977151065
"CNS(=O)(=O)c1cc(NC(=O)C2CCN(C(C)=O)CC2)ccc1C
",1.10012,0.8583377115749999,2.0408039282503747
"O=C(Nc1ccccc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
",3.0851,0.543503817847,2.068713527568644
"Cc1nc(C(=O)[O-])c(-c2ccccc2F)s1
",1.62112,0.802627862694,2.6874386851385417
"Nc1nc(Cl)cc(Nc2cnn(C[C@H]3CCCO3)c2)n1
",1.8313,0.841755907601,3.0839764259924944
"CN(C)c1ccc([C@]2(c3ccccc3)O[S@@](=O)c3cc(N(C)C)ccc32)cc1
",4.1633,0.6414775024589999,3.6093750463290313
"Cc1c(F)cccc1NC(=O)N1CCC[NH+](Cc2ccc(F)cc2)CC1
",2.59592,0.8651209080760001,3.5700040780545383
"Cc1ccsc1C(=O)OCC(=O)NCc1ccc(C(F)(F)F)cc1
",3.54852,0.813134050387,2.0550474893047035
"CC1=C/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(C)(C)C1
",2.7764,0.632133013841,2.8310592462977113
"Cc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1I
",4.4889199999999985,0.475724183429,2.0617749201669167
"Cc1ccc(C(=O)NCC(=O)Nc2cn[nH]c2)cc1Br
",1.84912,0.800986293019,2.191612773413416
"CCOc1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
",1.8086,0.913066917813,2.128606048137176
"C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1
",2.3309,0.834138957964,2.268958500197405
"CCN(CC)c1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(Cl)cc2)c(O)c1
",3.0578,0.568686290971,3.877983486198676
"CC[NH2+]C[C@H](O)C[NH+]1CCC(OC)CC1
",-2.3757,0.493939969302,5.791991134778219
"CC(=O)Nn1c(C)cc(CN2CCN(c3[nH+]cccc3C)CC2)c1C
",1.63966,0.926764990952,3.483792115297522
"CC1(C)CCCC[C@@H]1NS(=O)(=O)c1ccc(Cl)nc1
",2.9821,0.864582686413,2.976965623911332
"CC(C)(C)OC(=O)N1CCC(C[NH3+])(c2ncccn2)CC1
",0.9872,0.893615457676,3.139900914861877
"C=C(C)COc1cccc(NC(=O)C(=O)NC[C@@H]2CCC[C@H](O)C2)c1
",2.2473,0.545750231506,3.018084402052219
"O=C(COc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",4.8972,0.673372322625,2.6902678805392863
"Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)C3([NH3+])CC3)C2)CC1
",0.8825200000000001,0.900122258109,3.17931357036794
"COCCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O
",3.50824,0.532569330643,3.1367062050437333
"CCCN(C(=O)CNC(C)=O)C1CCC([NH3+])CC1
",-0.0858,0.743202008277,3.1188226473419935
"CC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccc3ccccc3c2)c2ccc(Cl)cc21
",4.4756,0.544269085294,2.7608974656484992
"CC(C)CN1C(=O)NC(=N)C12CCOCC2
",1.19407,0.750235287724,3.7957452525613977
"CC[C@]1(C(C)C)NC(=O)N(C[C@H](O)C[NH+]2CCc3ccccc3C2)C1=O
",0.3451,0.655397056039,4.808002938994685
"COc1cccc(C(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1
",2.2656,0.654508033494,2.102320835118661
"Cn1c(C2CC2)nc2cc(NC(=O)COc3ccc(F)cc3F)ccc21
",3.7464,0.734750463692,2.161727908852491
"C[C@H](N[C@@H](Cc1ccccc1)C1CC1)c1ccnc(Cl)c1
",4.4069,0.765385878021,2.989501511582469
"Cc1ccc(C(C)(C)C)cc1[S@@](=O)Cc1cn2ccccc2n1
",4.24802,0.691867119651,3.149168084277808
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@H]2c2cc(C(C)C)on2)cc1OC
",3.1253,0.632082533823,4.528922340011657
"COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1C
",3.39922,0.697691382486,2.2029365831242007
"C[C@H]1OCC[C@H]1C(=O)N(C)CCCOc1ccc(F)cc1
",2.478,0.7562380082860001,3.0443932586489635
"CC[C@@H](NC(=O)NC1(C)Cc2ccccc2C1)[C@@H]1CCCO1
",2.8007,0.8926695830779999,3.5220714681172787
"CC[NH2+][C@@H]([C@@H]1CCOC1)[C@@H]1CCOC2(CCCCC2)C1
",2.1043,0.8602948268899999,5.0370239651247415
"C[C@@H](C#N)CSc1ccccc1NC(=O)N(C)C[C@H]1CCOC1
",3.4385800000000004,0.793082872463,3.3024136996270936
"CCOC(=O)C1=C(C)NC2=NC(SCc3ccccc3)=NC(=O)[C@H]2[C@@H]1c1ccc(F)cc1
",4.1939,0.662540961019,3.5870461170627213
"Cc1cccc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)c1
",2.4323200000000003,0.5031714776,1.9849269919087469
"Cc1ccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)nc23)cc1
",2.47962,0.45277836214,2.479620181904963
"O=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(N2CCOC2=O)cc1
",4.3655,0.652343168493,1.9483662789872864
"COc1ccc2ccccc2c1[C@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@H]2C=CC[C@H]21
",5.1473,0.550469563197,3.480081921574662
"CCCN(C)C(=O)c1n[nH]c2ccc(N)cc12
",1.6271,0.7963809252390001,2.368400133395385
"CCC[C@H]1CCC[C@](O)(Cc2[nH+]ccn2CC)CC1
",2.9761,0.8087804914929999,4.386924526982512
"CCOc1cccc([C@H]([NH2+]C)[C@H](C)OC)c1
",1.3545,0.800068583196,3.7925988839811513
"CCO[C@@H](C)c1noc(CN2CCN(C(C)=O)CC2)n1
",0.8312,0.809034017131,2.860831503673434
"COC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(Cl)cc1
",2.82508,0.469139942761,2.721000831011924
"CCC[NH2+]C/C=C/c1c[nH+]cn1CCC
",0.6988,0.653017766097,5.233072295905884
"COc1cc(CN2CCS(=O)(=O)[C@H](C)[C@@H]2C)ccc1OC(C)C
",2.4898,0.822646639341,3.384730492908255
"Cc1ccccc1[C@H]1CN(C(=O)C(=O)Nc2ccc(F)cc2F)CCO1
",2.81182,0.8327206514650001,2.7242760798772245
"COc1ccc(OC)c(NC(=O)[C@H](C)n2c(=O)oc3ccccc32)c1
",2.8114,0.765790253502,2.4902850763267708
"Cc1ccc2nc(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)sc2c1
",2.91352,0.8323851093889999,3.0311761455110364
"CC[C@@H](c1ccccc1)[S@](=O)Cc1cc([N+](=O)[O-])cc2c1OCOC2
",3.8613,0.558098532283,3.660808293090757
"CCC(CC)S(=O)(=O)/N=C(\[O-])c1sc([C@@H](C)OC)nc1C
",1.78422,0.56413095401,4.207786131910969
"Cc1cc(N2CC[C@H](N[C@H]3C[C@H](C)[NH+](C)C3)C2=O)n(C)n1
",-0.90108,0.795791469114,5.0018758280274005
"COc1ccc(C[S@@](=O)CC2CCOCC2)cc1Br
",3.133,0.8100536056890001,3.010828937520799
"C[C@@](O)(CNC(=O)c1cn(-c2ccccc2)nn1)CN1CCOCC1
",0.0803,0.7912665044320001,2.8913216147883087
"COC(=O)c1ccc(CNc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)cc1
",3.6989,0.806943243355,2.703540831757413
"Cc1ccc(CCCC(=O)NC[C@H]2CCO[C@H]2c2ccccc2)s1
",4.2732199999999985,0.781762490727,3.104212343491968
"O[C@H]1Oc2ccccc2O[C@H]1O
",0.0946,0.5917401547469999,3.2204225747300863
"Cc1ccc(C(=O)NC(Nc2c(C)n(C)n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)cc1
",4.45564,0.395796429045,2.723524963936118
"C[C@@H](c1cccnc1)[NH+](C)Cc1ccc(-n2cncn2)cc1
",1.4382,0.78227805235,3.836736200260136
"CC1(C)CO[C@H](c2ccccc2)CN1C(=O)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",2.8602,0.860295895748,4.272516667755546
"C[C@H]1CCC[C@@H](NC(=O)C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)[C@@H]1C
",0.3808,0.619185644586,3.946184468316363
"CC1=N[C@H]2C(C(=O)N3CCC(N4c5[nH+]cccc5N[C@@H]4C4CCC4)CC3)=CC=CC2=C1C
",3.5056,0.780285260901,4.8579013726766735
"COC(=O)c1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1
",3.8079,0.8215451744619999,3.7588700877476073
"O=C(Nc1nc2cc(NC(=O)C3CC3)ccc2s1)c1ccccc1
",3.8971,0.733486231858,1.830301700311088
"[NH3+][C@H](c1ccc(F)c(Br)c1)[C@@H]1CCOC1
",1.9077,0.884383251031,3.8662130978663054
"Cc1cc(C[NH2+][C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)oc1C
",3.99834,0.7299732912720001,3.856073769599485
"Cc1cc2nc(C(C)C)cc(N[C@@H](c3nc(C4CC4)no3)C(C)C)n2n1
",4.23072,0.684642190954,3.436799868075327
"Cc1nn(C)c(C)c1CNC(=O)c1ccc2c(c1)N(C)C(=O)[C@@H]1CCCCN21
",2.3022400000000003,0.8871615958869999,2.900952035700365
"CCCNC(=O)CNC(=O)c1csnn1
",-0.2059,0.7544017591419999,2.308659492430291
"CCC[NH2+][C@H](Cc1cccc(F)c1)Cc1nccs1
",2.4094,0.828581179742,3.7995808256326873
"O=C(NCCn1cc[nH+]c1)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F
",3.395,0.5615957418190001,2.9173989196160197
"O=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccco2)cc1)Nc1ccccc1
",5.3078,0.433655392173,1.9814051406269115
"Cc1ccccc1[C@H]1C(=O)NC(=O)C[C@@H]1C1CC1
",2.15132,0.8117433209430001,3.127715932526831
"Cc1ccc(NC(=O)NCc2cccnc2)cc1C
",3.02014,0.875821777247,1.7006848409604132
"Cc1ncoc1C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
",3.61822,0.612815414621,2.5526975497562443
"Cc1cc(C)c(NC(=O)[C@H]2CSc3ccccc32)c(Cl)n1
",4.17984,0.8115229315870001,3.044703405823496
"COCc1ccc(C[NH+]2CCN(Cc3nc(C)c(C)o3)CC2)o1
",0.93154,0.8708178811480001,3.7798628498969102
"N#Cc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(C#N)cc2)C2CCCCC2)cc1
",2.22476,0.644394172132,3.1430727615107807
"CCO[C@H](C)c1noc(COc2ccc(C#N)cc2C)n1
",2.9262,0.8049779295399999,2.943093757844357
"Fc1ccc(-n2cc(C[NH+]3C[C@@H]4CCC[C@H]4C3)cn2)cc1
",1.8262,0.919691173655,4.159365357736317
"CN(C)C(=O)c1cc(NC(=O)N[C@@H]2C[C@H]2c2ccccc2)ccc1F
",3.2051,0.883492486818,2.791575171282989
"O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Cl)c1
",4.4653,0.5565985561860001,1.9923181048482728
"C[C@H](CNc1nn2cc(-c3ccc(F)cc3)nc2s1)Cn1cc[nH+]c1
",2.9607,0.57156823094,3.9642660036186563
"C[C@H]1CN(C(=O)c2ccccc2F)CC[C@H]1[NH3+]
",0.9182,0.786994484896,3.3809870098157346
"C[C@@H](Cc1nc2ccc(N)nc2[nH]1)C(C)(C)C
",2.7648,0.831504277975,3.3097913918903483
"COCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc21
",3.8504,0.600707406672,2.6202645770150355
"O=C(CC[NH+]1CCCCC1)N/N=C/c1c2ccccc2cc2ccccc12
",2.902,0.406779433921,3.2472813464534056
"COc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1
",3.6835,0.5279770526550001,2.3524448369339943
"S=C1N=N[C@@H](COc2ccccc2)N1/N=C/c1cccc(Br)c1
",4.2408,0.544992448748,3.3967661504373954
"CCCn1c(C[NH+](C)Cc2nc(C)cs2)nc2ccccc21
",2.42612,0.758039196693,3.6632901643698514
"O=C([O-])Cn1cccc1C(=O)N1CCC2(CCCC2)CC1
",1.0344,0.8461541805949999,3.3647882298130662
"Cc1noc(CCNC(=O)N[C@@H]2CCC[C@H]2CO)n1
",0.38072,0.732286924799,3.2127168346748194
"C=CCN(Cc1cccs1)C(=O)N[C@@H](C)C(=O)N1CCCCC1
",2.8467,0.807034519661,2.8347772817630155
"COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)cn1
",2.1931,0.686848232826,2.8068595212399687
"CCCN(Cc1ccccc1O)C(=O)NCCc1nnc2n1CCC2
",2.0942,0.809616206847,2.4698243130997195
"CCC[C@H]1[C@H](C)CCC[NH+]1CC(=O)N1CCN(C(=O)C2CC2)CC1
",0.5507,0.812421926041,4.312852493475118
"C[C@@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1F
",3.3882,0.621668360698,2.472426876536256
"COc1cc(C)c(S(=O)(=O)NC(C2CC2)C2CC2)cc1OC
",2.47912,0.835602357964,2.3170954562741097
"CCOc1cccc(NC(=O)c2ccccc2NS(C)(=O)=O)c1
",2.7091,0.8465722369580001,1.742270782589218
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)N[C@@H]1CCCC[C@@H]1CO
",2.5952,0.782313224457,2.74299797348079
"CN(C)c1ncnc2c1CCN(C(=O)[C@H](O)c1cccc(Cl)c1)C2
",1.8143,0.923943304027,3.0403576889162656
"CCOC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
",3.3772,0.572995784975,2.288750643309813
"BrC1(Br)C[C@@H]1c1ccccc1
",3.66,0.668166430885,2.7048310995242812
"CCn1ccc(C(=O)N[C@@H](C)c2cnn(-c3ccc(OC)cc3)c2C)n1
",2.89672,0.733325336998,2.7152760798772237
"COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(F)cc3)n2)c(OC)c1
",3.7329,0.596189230336,1.980084996568129
"CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
",2.9964,0.902309951608,3.4354299906048564
"CCn1cc[nH+]c1CN1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",1.2454,0.866889884875,6.162875142756034
"COc1ccccc1NCC(=O)NNC(=O)c1cc(C)oc1C
",1.77814,0.7363672877580001,2.1005140518199887
"CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(I)cc1
",4.0027,0.6109392107580001,2.116780969670492
"Cc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3c[nH]c4ccccc34)[nH+]2)cc1
",3.85902,0.552480904956,3.6343143227182586
"O=S(=O)(c1ccc(CNc2ncccc2F)s1)N1CCOCC1
",1.9152,0.8904047303820001,2.3972027100367708
"Cc1cc(C)c(CCNC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)c1
",1.47046,0.648030508897,2.5046035092375707
"C[C@@]1(c2ccc(F)cc2F)NC(=O)N(CC(=O)NCc2ccco2)C1=O
",1.6412,0.7970460512090001,2.7674960219214797
"CCOC(=O)C1=C(C)N/C(=C/c2ccncc2)C1=O
",1.4319,0.509571442534,2.52881382015732
"O=C([O-])[C@@H](NC[C@@H]1CCCO1)c1c[nH+]cn1C1CC1
",-0.8033,0.763514582246,4.769442475700459
"CCC[C@@](C)([NH3+])C(=O)N1CCN(C)C(=O)C1(C)C
",-0.1337,0.787854828374,3.9418539484162896
"O=C(CC[C@H]1N=N[C@H](CCc2c[nH]c3ccccc23)O1)N1CCC[C@@H]1c1nccs1
",4.8355,0.5646215548610001,4.1439214883193465
"C[C@H]1CN(c2ccc(C(=O)NNc3ccc(F)cc3)cn2)C[C@H](C)O1
",2.5912,0.832642675761,2.934799842386532
"CC(C)Cn1ncc(C(=O)N[C@H](C)C#N)c1C1CC1
",2.05838,0.8844434442129999,3.1609393447606187
"Cc1ccc(N)c(-c2nnc3ccncn23)c1
",1.68192,0.644785518782,2.3916091250116707
"O=C([O-])c1ccccc1O[C@H]1CCOC2(CCSCC2)C1
",1.8737,0.858495453712,4.142533494931668
"CC(C)OCc1c(C(=O)NCc2ccc(C(N)=O)o2)oc2ccccc12
",2.9797,0.6697856120310001,2.470256254479468
"Cc1cccc(C[NH2+]Cc2ccc(S(C)(=O)=O)cc2)c1
",1.66212,0.917842154742,2.825808652534296
"CCN(Cc1ccccn1)C(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1
",3.8599,0.736860334668,3.2185550014022417
"C[NH+]1CCN(CCNC(=O)c2ccccc2SCc2ccccc2)CC1
",1.539,0.732993761301,2.9113377890588015
"C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccncc2)N3)C1
",3.122,0.839276536892,3.429194109312609
"O=[N+]([O-])c1cc(-c2n[nH]c(-c3cccnc3)n2)cc([N+](=O)[O-])c1
",2.3501,0.575806199328,2.482406518535964
"COc1ccc([C@H](O)C2CC[NH2+]CC2)cc1C
",1.01042,0.834067078401,3.8435609989137607
"COc1c(Br)cccc1CNC(=O)N[C@H](C)CC(C)(C)OC
",3.4605,0.7531756622679999,2.8860543290187617
"Cn1cnc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
",1.7191,0.825978205699,2.3388452035307754
"CC[C@H](C)n1ncc(C(=O)N(C)Cc2nc3ccccc3s2)c1C1CC1
",4.6134,0.609895273807,3.078580189466265
"C#CCN1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1
",0.7417,0.7241856835580001,3.0823084118164648
"[NH3+][C@H](C1=CCCCC1)c1csc(I)c1
",3.1361,0.631858431614,4.4701617335345745
"O=[S@@](C[C@@H]1CCCC[NH2+]1)c1cccc(Cl)c1Cl
",2.2169,0.913088473032,4.689012357606242
"COc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)cc1
",3.94507,0.520888537025,2.5203055822176417
"COc1ccc(N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]
",4.4500199999999985,0.291190137135,2.7315238694275585
"COC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
",2.0658,0.664114679258,2.0789337930563825
"CC(=O)Nc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)cc1
",3.8364,0.651403824433,2.9357146957372877
"Cc1oc(C(=O)N2CCC[C@@H]2c2ccc[nH]2)cc1S(=O)(=O)N(C)C
",2.14372,0.91746861538,3.169763147636649
"CC(C)c1cccc2sc(NC(=O)C3CCN(S(C)(=O)=O)CC3)nc12
",3.0298,0.873057471375,2.2907375238020613
"C[C@H](SCC(=O)Nc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
",4.0618,0.674932488606,2.62316817491832
"CCc1nc(CC)n(Cc2ccon2)n1
",1.4392,0.766827008362,2.840859415762772
"Cc1ccc(F)cc1NS(=O)(=O)c1ccccc1Br
",3.69742,0.897410432941,1.8178865174890149
"COC(=O)Cc1csc(NC(=O)/C=C/c2ccc(C)cc2)n1
",2.81892,0.675602782441,2.097480429147055
"CCc1ccc2oc(C(=O)Nc3cc(Cl)ccc3OC)cc(=O)c2c1
",4.2697,0.725851579023,2.046905521890928
"C[C@@H](C[NH2+]C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Oc1ccccc1
",2.9755,0.8373679588230001,3.2139190219214804
"CC(C)CC[NH+](C)CC(=O)N[C@](C)(C#N)C1CC1
",0.35568,0.7023788504180001,4.541842891610303
"CC(C)(C)OC(=O)N1CCC[C@@H](COC(=O)/C=C/c2ccncc2)C1
",3.2851,0.607516138685,2.805271230172925
"CC[C@@H](NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2)c1ccccc1O
",3.9132,0.7806307759669999,4.622261765304573
"COc1ccc(OC)c([C@@H](O)CN[C@@H](C)c2nc3c(s2)CCCC3)c1
",3.4233,0.7738859428329999,3.1950821825815487
"Cc1n[nH]c(N/N=C\c2ccccn2)nc1=O
",0.31432,0.597642054196,2.647299548873523
"Cc1ccccc1[C@@H](C)Nc1snc(C)c1C#N
",3.80472,0.8815910272030001,3.00191634306512
"O=C([O-])c1cncc(OCCCc2ccccc2)n1
",0.8517,0.7283289232350001,2.480255097370671
"CC(=O)N[C@@H](CC(=O)N1CCC(C(=O)NCc2cccnc2)CC1)c1ccc(Cl)cc1
",2.8573,0.684203832204,2.628905725570707
"CCC[C@]1(C)CN(Cc2ccccc2)CO1
",3.0351,0.762884578038,3.0663963623212025
"CCOC(=O)c1csc(NC(=O)CSc2ccc(C)cc2)n1
",3.35902,0.634772532589,2.008273233117277
"CSc1ccc(C(=O)[C@H](C#N)c2ccc(Br)cc2)cc1
",4.66108,0.570654706608,2.5857455146624453
"COCCn1ccc2ccc(NC(=O)c3cccc[n+]3[O-])cc21
",2.1734,0.581597223022,2.5448761366101973
"CN1CCN(S(=O)(=O)c2ccc(SCc3nccn3C(F)F)nc2)CC1
",1.9016,0.690604057412,2.688333177556389
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NC[C@]2(C)CCCO2)C1
",-0.0797,0.689505269156,4.761142458367589
"Cc1nc2ncnn2c(C)c1CCC(=O)N1CC[C@H](C)[C@H](O)C1
",0.90304,0.922995087644,3.3511497314318266
"CCOc1cc(/C=C/C(=O)c2ccc(F)cc2F)ccc1OC(F)F
",4.8610000000000015,0.387030086449,2.209201737848882
"Nc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)c1ccccc1-2
",3.0171,0.785289299194,2.792181969866117
"COc1ccc(-n2ccn(Cc3ccccc3C)c(=O)c2=O)cc1
",2.36452,0.6935822536669999,2.0523090483339104
"C[C@@H](C#N)Sc1nnc2n(C)c3ccccc3n12
",2.22518,0.662168639177,3.0348035647845766
"Cc1cc(Br)cc(C)c1NC(=O)NC(C)(C)CO
",2.95834,0.795324857095,2.3255126436678566
"C[C@@H](CNC(=O)N(C)C[C@@H](C)O)N1CCN(c2ccccc2)CC1
",1.2193,0.831127298379,2.9268525895146027
"COc1ccccc1NC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C
",2.0849,0.718963645362,3.3942810148030538
"C[NH2+][C@H]1CCC[C@@H]1CCn1nc(C)cc1C
",1.25194,0.8269074823729999,4.231522520344788
"CC(=O)N1CCC(C(=O)n2nc(C)c(Br)c2C)CC1
",2.16114,0.796464112703,2.400092382438544
"[NH3+]C1CCC(n2cc(C(=O)NCc3nc(C4CCCCC4)no3)nn2)CC1
",1.3644,0.822382834698,3.20853297254883
"Cc1cccc(NC(=O)N2CCC(C(=O)N[C@H](C)c3ccncc3)CC2)c1
",3.51132,0.8496528137899999,2.468560701089048
"CCn1nc(C)cc1C(=O)NC[C@H](O)c1cccc(OC(F)F)c1
",2.27622,0.8129247052940001,2.7967393714128725
"C[C@@H](C(=O)N[C@H]1CCCc2ccc(F)cc21)N1C(=O)c2ccccc2C1=O
",3.004,0.840631240076,2.913129480518688
"O=C(CCNC(=O)N1CCC2=c3cc(Cl)ccc3=[NH+][C@H]2C1)N1CCN(c2ccc(F)cc2)CC1
",-0.1336,0.654832069919,3.629440678256033
"COc1ccc([C@H]2C[C@H](C)N(C(=O)C[C@H]3OCCc4ccccc43)C2)cc1
",4.1037,0.7878582524750001,3.313225594801
"C[NH2+]CCC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-]
",-3.5847,0.5851669704110001,5.73744834306512
"COc1cccc(CC(=O)N2C[C@@H](NC(C)=O)[C@H](c3ccc(C)o3)C2)c1
",2.26982,0.893877855265,3.08001529420722
"CCc1cc(NC(=O)C(=O)NCCc2cn3ccccc3n2)n(C)n1
",0.9276,0.685822319877,2.6226430021571403
"Cc1cnn(CCC(=O)N2CCSC(C)(C)C2)c1
",1.93562,0.844582018675,2.8835372721457606
"O=C(CCc1nnc(C2CCCC2)o1)NC[C@H]1C[C@H]1c1ccccc1
",3.5797,0.816440693738,3.0869187115265286
"O=C([O-])C[C@H]1c2ccccc2CCN1C(=O)Nc1ccccc1Br
",2.7204,0.874856694474,2.9618046531899207
"Cc1n[nH]c(SCCC(=O)NCc2cc(N(C)C)[nH+]c3ccccc23)n1
",1.94502,0.62341623422,3.6437737722079433
"C#CCOc1cccc(NC(=O)N[C@@H]2CCCn3c(C)nnc32)c1
",2.25512,0.846870664714,3.043218149156868
"CNC(=O)c1ccnc(N2CC[NH2+][C@@H](c3ccccc3)C2)c1
",0.5659,0.8870970290350001,3.5286389281061146
"COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)ccc1OCC(=O)N1CCOCC1
",1.8257,0.583778213602,2.3662929336391265
"Cc1ccc(C(=O)[O-])cc1NC(=O)N1C[C@@H](C)[C@H](C)C1
",1.47822,0.896892474976,3.3678298403878935
"CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccc2ccccc2c1
",2.97068,0.730662259972,2.033016650097132
"C[C@H]1CCC[C@@H](C)N1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
",3.0386,0.7292881286740001,2.8249083874480134
"Cc1nc(-c2ccccc2)c(NC(=O)c2ccc(C(C)(C)C)cc2)s1
",5.66832,0.646564681172,1.9881760713414776
"Cc1ccc(C(=O)N[C@@H]2CC[C@@H](C)[C@@H]2C)c(NN)c1
",2.44502,0.577891571047,3.11378319187211
"COc1ccc([C@@H](N)C(F)(F)F)cc1C(F)(F)F
",3.2761,0.8250928380500001,2.7826840487507383
"CN(Cc1cc(-c2ccncc2)no1)C(=O)[C@H]1Cc2ccccc2O1
",2.6987,0.7298956406010001,2.89071110372403
"Cc1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
",4.22602,0.593203281435,2.8387745991852786
"CC[C@@H]1NC(C)=C(C(=O)NCCSc2ncn[nH]2)O1
",0.6004,0.532716540014,3.8282315016233617
"O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c(F)cccc1Cl
",3.09,0.65134791901,3.3038734604665336
"COc1ccccc1[C@@H](CNC(=O)Cc1ccc(Cl)cc1Cl)[NH+]1CCCC1
",3.0807,0.7307636616940001,3.6588839778123257
"Cc1ccccc1NC(=O)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccccc1
",3.04822,0.8216540816399999,2.866109646726228
"COCCNC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1
",3.3602,0.788279377241,2.13953192261161
"O=C(NC(=S)Nc1cccc2ccccc12)c1cc2ccccc2oc1=O
",4.073,0.393637278562,2.0444194529622823
"NS(=O)(=O)c1ccc(Br)c(C(=O)NC2CCCC2)c1
",1.7689,0.8796951115899999,1.9747607778440432
"NC(=O)CN(C(=O)C1CCC(c2ccccc2)CC1)C1CCCC1
",3.2169,0.887973703318,2.1861157471338317
"C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1
",3.6725,0.8802055216339999,2.4209413179702888
"O=C1C[C@H](NCc2cnc(-c3cccnc3)s2)CN1c1ccccc1
",3.1002,0.758461442715,2.7918805025221967
"Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1
",4.96162,0.305427382216,2.4645055551049677
"Cc1nc(C[NH+]2CCC(Oc3ccnc(C(N)=O)c3)CC2)oc1C
",0.41164,0.845103294739,3.7872687768406976
"C[C@H](NC(=O)NC[C@@H](O)C1CCCC1)c1ccc(-c2cncnc2)cc1
",3.0549,0.735349063603,3.053031226767809
"CCOc1ccc(C(=O)NCC(=O)N2CC[C@H](C)[C@H](O)C2)cc1
",1.0444,0.861296656918,2.7466850679702883
"O=C1CCCC[C@H]1Sc1nc2cc(Cl)ccc2s1
",4.5535,0.778300538501,2.877132993952694
"Cc1nn(Cc2c(Cl)ccc3cccnc23)c(=O)c(C#N)c1C
",2.98172,0.718943459232,2.4402943402815267
"Cc1nc(C[S@@](=O)c2nnc(NCC(F)(F)F)s2)sc1C
",2.89344,0.884924314197,3.738881914023592
"CCSCC[C@H](C)NC(=O)N[C@H]1CCC[C@@H]1C(N)=O
",1.4713,0.6260989818029999,3.517917807256726
"O=C(CCc1nc2ccccc2c(=O)n1C1CC1)NC(C1CC1)C1CC1
",2.9688,0.825930429751,2.4251291733414284
"Cc1cccc(C)c1NC(=O)CSc1nnnn1C1CCCCC1
",3.5259400000000003,0.819962621921,2.181315747133832
"C=C(C)CC(C)(C)[C@H]1CC[C@H](C)C[C@H]1[NH2+]CC
",3.3669,0.693852378804,4.938703492910043
"COc1cccc(/C=N/[N+](C)(C)C)c1O
",1.4409,0.46947122188,2.9469385034193016
"COc1cc(C(=O)N2CC[C@H](C)[C@@H](O)C2)cc(OC)c1Br
",2.3092,0.902443601221,2.9861734549023105
"COc1ccc([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2C2CC2)cc1
",1.8882,0.86015281146,3.2082633031511207
"CCCc1c(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cnn1Cc1ccccc1
",1.6793,0.8004048985340001,3.815961413877997
"COc1ccc2cc([C@H](C)[NH+]3CCC(C(=O)N[C@@H](C)C(C)C)CC3)ccc2c1
",3.365,0.787934905808,3.916225139954976
"COc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)c(OC)c1
",4.9126,0.555316309187,2.6704153149875367
"COc1ccccc1C[NH+]1CC[C@@H](C)[C@H]1C
",1.5084,0.8227683227320001,4.368868463340895
"CC1=CC[C@@H]2C=C/C=C\[C@@H]1C(=O)N2
",1.5634,0.561191950301,5.223096530230428
"C[C@@H]1CCC[C@@H](OCC(=O)NC[C@](C)(O)c2ccsc2)C1
",2.6671,0.845680032173,3.6382521090766247
"O=C(c1ccc2ccccc2c1)N(Cc1cccnc1)C[C@H]1CCCO1
",4.0562,0.6740751452949999,2.5043317611822205
"Cc1ccc(C[NH2+]C2CCCCCCC2)cc1
",3.17132,0.8123951087450001,2.987857966455941
"CN(C)c1ncc(CN2CCCN(c3ccccc3C#N)CC2)s1
",2.79308,0.8503766599789999,2.4120067170334973
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1sc([C@@H](C)OC)nc1C
",2.9685200000000003,0.840529870428,4.114469669087443
"Cc1nc(N(C)C)sc1C[NH+](C1CC1)[C@H](C)c1ccco1
",2.41902,0.889755056764,4.495218142882206
"O=C1CCN(C(=O)c2cc(F)cc(F)c2)CCN1
",0.9269,0.822099622734,2.1301874259919154
"CC(C)[C@H]1CCCCN1c1ncc(Cl)cn1
",3.1449,0.7832922291779999,2.8881223154984603
"C[NH2+][C@@H](C)c1ccc(-n2nc(C)cc2C)cc1
",1.74334,0.8625592254950001,3.3541198982590963
"Cc1noc(C)c1[C@@H](C)C(=O)N(CC(=O)N1CCCC1)C[C@@H]1CCCO1
",2.02494,0.776634564509,3.3431396356192313
"Cc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nc3ncnn23)c(C)c1
",4.03824,0.551125686119,2.797534221333642
"C[C@@H](NC(=O)NNC(=O)c1cccc(N(C)C)c1)c1cccc(Cl)c1
",3.1112,0.7239338914669999,2.500710828835132
"CCN(C)C(=O)c1cccc(C(=O)N2CCN(C)c3ccc(F)cc32)c1
",3.0142,0.841041285587,2.305069874079045
"O=C(NCc1cccc(F)c1)c1ccc(-c2ccsc2)nc1
",3.8792,0.7684422949799999,2.004564222571373
"COC(=O)C1C(=O)/C(=C/c2cccc(OC)c2)N=C1C
",1.8689,0.481928554244,2.899803481695413
"COc1ccc([C@H]2Nc3c(C(=O)N(C)C4CCCCC4)cccc3[C@H]3C=CC[C@H]32)cc1OC
",5.935,0.57128876876,3.512745486831978
"O=C1/C(=C/c2ccco2)N=C(c2ccccc2)N1Cc1ccccc1
",4.1097,0.651138117678,2.2276343962598015
"Cc1ccnc([C@H](Nc2ncnc3sc(C)cc23)C2CC2)n1
",3.66134,0.775040574118,3.2963714830511703
"CC[C@H]1CCC[NH+](Cc2nc([O-])c3cnn(-c4ccccc4)c3n2)C1
",1.094,0.783899308942,4.5131685477695145
"Cc1ccsc1[C@H](O)CNC(=O)NC(c1ccccc1)c1ccccc1
",4.178719999999998,0.5888583976030001,2.6460217911522506
"Cc1ccc([C@@H](O)[C@]2(C[NH3+])CCC[C@H](C)C2)cc1F
",2.60592,0.865269073903,4.040450351635424
"CC(C)N(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCC1
",3.2043,0.836943267035,2.2573298087996605
"Fc1ccc(-n2c(SCc3ccccn3)nnc2-c2ccco2)cc1
",4.3537,0.478771731368,2.196617140542548
"O=CNC(=O)CN1CCCC1=O
",-1.1186,0.574365789179,2.6548730299393064
"Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)CCC(=O)N1CCCC1)C2
",1.9597,0.82234684126,2.3259166087668124
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OC(C)C)c2)NC(=S)N1
",3.9053,0.663128306865,2.653493405227016
"C1CCC(C[NH2+][C@H]2CCCC[C@@H]2[C@@H]2CCCC[NH2+]2)CC1
",1.8048,0.7928820377500001,5.118278091076308
"C[C@H]1C[C@@H]([NH2+]CCc2ncn(C)n2)CC(C)(C)C1
",1.1358,0.883159745139,4.809403317142216
"C=CCN1CCN(S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2)C1
",0.4346,0.780897149989,2.6799327477393464
"COc1ccccc1[C@@H]1CN2C(=O)CN(CCc3cccc(F)c3)C(=O)[C@]2(C)[C@H]2[NH+]=c3ccccc3=C21
",0.537,0.569719565169,4.325232259172491
"CN(C)C(=O)[C@@H]1CCC[NH+](CC(=O)NCCOc2cccc(F)c2)C1
",-0.2962,0.685999717854,4.0014520943599114
"COc1ccc(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cc1
",1.2882,0.91801126186,2.8041333274715012
"O=C(C1CCN(c2ncccc2[N+](=O)[O-])CC1)N1CCOCC1
",1.065,0.6193555845709999,2.224228584162644
"CNC(=O)[C@@H](C)C[NH+](C)Cc1c(C)nn(CC(C)C)c1Cl
",0.8977200000000001,0.797164513322,4.3612699731209315
"CCc1ccc2c(c1)=C[C@H](C(=O)Nc1ccc(I)cc1F)[NH+]=2
",0.4943,0.727436648433,3.8567785372872563
"COc1ccc(OCCNC(=O)N[C@@H](C)CO)cc1
",0.754,0.6483730524069999,2.2585496922377803
"Cc1sc(Br)cc1-c1nn(C)cc1C[NH2+]C(C)(C)C
",3.08142,0.902077307766,3.7476353688638837
"CCC(O)(CC)CNC(=O)NCc1cccc([N+]2=CCCC2)c1
",2.5455,0.675292071997,3.288205808476792
"CCN1CCO[C@H](C[NH+]2CCCCC[C@@H]2C(=O)[O-])C1
",-1.7155,0.700941251011,4.952693546901696
"CCC(CC)C(=O)NCc1cnn2ccccc12
",2.3867,0.879217601739,2.3719873716932725
"COC(=O)C1(NC(=O)c2cc(C)no2)CCCCC1
",1.58872,0.8475307913969999,2.501970569068785
"Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)cn2)n1
",1.25734,0.922404664632,2.8534683246624244
"O=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](CO)c1ccco1
",2.2923,0.6776058106839999,2.828452801732489
"CC[C@H](NC(=O)C[NH+](CC)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
",0.9992,0.759442357403,4.276460624150415
"Cc1ccccc1C(=O)NCc1cccc(C#N)c1
",2.7967,0.904574517378,1.6566643281399038
"CC1=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H](c2cccs2)C1C(=O)OC[C@H]1CCCO1
",4.6384,0.6064191430579999,3.963854478836886
"O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.3854,0.6787180752069999,2.079506123654255
"C[C@H]([NH3+])c1cccn1Cc1ccc(I)cc1
",2.4439,0.840103174673,3.3314300078061523
"CCc1cccc(NC(=O)[C@H](C)Sc2nnc(-n3nc(C)cc3C)n2N)c1
",2.47614,0.498587935324,2.858481340449689
"CC(C)OCCOc1ccc(S(N)(=O)=O)c(N)c1
",0.72,0.597297118243,2.255434656761146
"Cc1c(-c2nnc(C(=O)NCc3cccc(Br)c3)o2)oc2c(C)cccc12
",4.79214,0.485222099569,2.5092322555443154
"Cc1ccc(N[C@H]2CS[C@H](C)C2)cc1Cl
",3.95432,0.8127435780429999,3.357620790173998
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCC(=O)Nc1cccc(F)c1
",2.1432,0.720485379111,3.4008595758175586
"CC1CC[NH+](C[C@H]2CCCN(Cc3ncn(-c4ccccc4)n3)C2)CC1
",1.7941,0.8960721248899999,3.934923569374027
"CCC[C@H](C(=O)NC[C@@]1(O)CCSC1)c1ccccc1
",2.5545,0.845554411183,3.3586456298615786
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)C1
",1.111,0.867144496865,4.221970536475
"CN(C)C(=O)c1cccc(Br)c1
",2.1509,0.723163961524,1.6289093498693763
"C[C@@H]1CCCN(C(=O)c2csc(C#CCCO)c2)C1
",2.3541,0.843857482517,3.121813552905415
"Cc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)[O-])cc3)c3ccccc3C2=O)c1
",3.08612,0.5088712522909999,2.4000422198326703
"CN(CC(=O)[O-])C(=O)N[C@@H]1C[C@H]1c1ccccc1
",-0.0662,0.833733920494,3.3784642402191403
"CC1CC[NH+](CCNc2cnn(C)c(=O)c2Cl)CC1
",0.1604,0.849992197424,4.018542412319873
"CN(Cc1ccsc1)C(=O)NC1CCN(c2ncccn2)CC1
",2.3485,0.935024775186,2.400805903857876
"CCN(Cc1cccc(Cl)c1)C(=O)NCC(C)(C)[NH+](C)C
",1.7946,0.8313415122229999,3.098174114937665
"O=C(CC[C@H]1CCCO1)N1CCC[C@H](c2ccn[nH]2)C1
",2.0749,0.920285380409,3.270708719136264
"CCC[C@H]1CN(C(=O)C[C@H](c2ccccc2)C(F)(F)F)CCO1
",3.7501,0.799338241813,3.124693721816444
"CC1CC(NC(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)C1
",3.2698,0.8000913286839999,3.1741102402191403
"O=C(NC[C@H](O)Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
",1.6231,0.733583822311,2.3858499966085716
"O=C1O[C@@H]2C[C@@]1(O)C[C@@H](O)[C@H]2O
",-1.8415,0.398741492869,5.040749650869551
"O=[N+]([O-])c1c(N2CCN(c3ccccc3)CC2)ncnc1N1CCN(c2ccc(F)cc2)CC1
",3.1771,0.4155798901,2.3151405329824577
"CN(CCC1CC1)C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",3.0533,0.877594864394,3.3398846112242357
"Cc1ccc(Cn2c(=O)c(=O)[nH]c3ccccc32)cc1
",2.04652,0.724992924671,1.8254971719096569
"COc1ccc([C@@H]2N/C(=C\C(=O)N[C@@H](C)CC3=c4ccccc4=[NH+]C3)CS2)cc1OC
",0.3822,0.557488330206,4.503813513508102
"C[C@H](O)c1ccc(OCc2ccccc2)c(F)c1
",3.458,0.8756571742200001,2.0847347865040327
"COc1ccc(C[NH+]2CCC(N3CCCNC3=O)CC2)c(OC(C)C)c1
",1.445,0.8134528228219999,3.5373286578628296
"O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1
",3.5728,0.661877396421,2.906845658317064
"O=C(Cn1cnc2cc(F)c(F)cc21)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
",2.2728,0.7951312580850001,3.134036927494222
"NC(=O)c1ccc(CNc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1
",3.2044,0.601873584375,2.1528697882128416
"CCC[NH2+]Cc1sc(N2CC[NH+]3CCC[C@@H]3C2)nc1C
",-0.20778,0.7625299996320001,5.6815553045788745
"N#Cc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H]1CCSC1
",4.766780000000002,0.663573686943,3.005775311529096
"CC(C)COC(=O)C1C[C@H](C)O[C@@H](C)C1
",2.3892,0.676933272207,3.1929552407234496
"CCOc1c(Cl)cc(C(=O)Nc2cccc(Cl)c2OC)cc1OC
",4.6616,0.767946526631,1.9885964403536551
"O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(O)c(Cl)c2)CC1
",3.5365,0.8606200443,1.8022525362849853
"CCOc1ccccc1C(=O)NCc1cc(-c2ccc(F)cc2)on1
",3.8094,0.718324160844,1.9581781592535668
"C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)[NH+]1CCc2n[nH]cc2C1
",2.1702,0.652714254191,4.057138838382676
"CN(CCC#N)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1
",1.78978,0.904941351297,2.6412492568902355
"O=[N+]([O-])c1ccc(OCCCN2CCC[C@H]([NH+]3CCCC3)C2)cc1
",1.5068,0.470882877246,3.783532578206081
"O=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)nc1
",1.7052,0.621590745706,3.007174857606243
"CCn1nc(C)c(NC(=O)N(C)[C@@H]2CCCC[C@H]2C)c1C
",3.56224,0.903361242654,3.169924062189759
"C/C(=C/C(=O)O[C@H](C)c1ccccn1)c1ccccc1
",3.7893,0.60586570999,2.6621573278492576
"Cc1cc(SC2COC2)ccc1C[NH2+]C(C)C
",1.95772,0.871464762915,3.679474765146612
"O=C(CS(=O)(=O)Cc1nccn1Cc1ccccc1)NC1CCCC1
",1.905,0.821646176964,2.3248377746381816
"CCCN(Cc1ccc(C)cc1)C(=O)Cc1nc2nc(C)cc(C)n2n1
",3.03086,0.677139798678,2.3912629984204568
"CN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",0.383,0.8093386880329999,3.9898029256774015
"CC[C@@H](OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1
",2.843,0.837802932753,2.890384704340816
"Cc1ccc(CCNC(=O)Nc2cccc(-c3[nH+]ccn3C)c2)cc1
",3.17882,0.72837369799,2.84888585156126
"Cc1cc(C)nc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
",3.80604,0.902002419883,2.084202974878618
"O=C(Cc1ccc(F)cc1)O[C@@H](c1ccccc1)c1ccccn1
",4.096,0.6394489609049999,2.410526204579707
"Cn1c(CSCc2ccccc2)nnc1SCC(N)=O
",1.8259,0.795298165778,2.213466402678888
"Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)c2nc3nc(C)cc(C)n3n2)cc1
",3.31674,0.470600516567,2.5654379211090284
"COc1cc(C[NH2+][C@H](C)c2c(C)noc2C)cc(OC)c1
",2.13324,0.888710565851,3.629298945993439
"C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)CCc1ccccc1
",0.6585,0.834796176027,3.969388418696568
"CN(C)C(=O)c1ccc(N2CC[C@H](CO)C2)nn1
",-0.003,0.840802300722,2.804772035372812
"N#Cc1ccc(/C=C/C[NH2+]C2CCCCC2)cc1
",2.46758,0.863424473848,3.3260769644534545
"C[C@@]1(CO)CCC[C@H]1NC(=O)C[C@H](O)c1cccc(F)c1
",1.9165,0.7816604115160001,3.577224032827916
"CCCCOc1ccc(/C=C/C(=O)N2CCC[C@H](O)C2)cc1OC
",2.8706,0.6109119462979999,2.579282254999874
"Cc1c(C(=O)N[C@H](CO)C(C)C)oc2c(F)cccc12
",2.62702,0.90111971622,2.800913738105669
"Cn1c(C[C@@]2(C(C)(C)C)CCC[NH2+]2)nc2ccccc21
",2.2579,0.8957921869519999,3.9766040311459614
"CC(C)c1cc(C(=O)N2CCc3ccc(Cl)cc32)nn1C
",3.3998,0.835622242684,2.5009558220236823
"C[C@H](CNC(=O)NCc1nccc2ccccc12)C[NH+]1CCCCC1
",1.7389,0.755222864579,3.853633337654484
"c1ccc2c(c1)CC[C@H]2[NH2+]Cc1ccc(-n2cncn2)cc1
",2.0182,0.803125234809,3.4936425120222
"Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(C)c(F)c3)n[nH]2)o1
",3.3304400000000003,0.319564331205,2.5786032845153444
"COc1ccc(CNC2(C(N)=O)CCCCC2)cc1[N+](=O)[O-]
",1.8812,0.619902812259,2.393083256304033
"CCC(C)(C)Oc1cc(C)ccc1CNS(=O)(=O)CC#N
",2.5054,0.8378858537620001,2.674185103948652
"N#Cc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
",2.50618,0.616574677383,1.9877372808025784
"COc1cc(-c2nnc([S-])n2-c2ccc(C(=O)[O-])cc2)cc(OC)c1OC
",1.2294,0.591495974602,3.002849654145715
"CCC[C@@H]1CCC[NH+]([C@@H]2CCC[C@@](C#N)(NC)C2)CC1
",1.89588,0.829430067073,5.205075882366815
"N=C1S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1/N=C/c1ccc(Cl)cc1
",1.94497,0.706244480906,3.4738876505602425
"CCc1ccc(C(=O)N[C@H](C)COC)cc1[N+](=O)[O-]
",1.9219,0.633388473964,2.4702877610502103
"Cc1ccc(Nc2nnc(SCc3nc4sc(C(=O)[O-])c(C)c4c(=O)[nH]3)s2)cc1C
",3.16076,0.416475455193,2.9271674393315976
"O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.7087,0.5319273615869999,2.5365959855721147
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1nccc2ccccc12
",3.4726,0.430385891234,2.2145108515612577
"C[C@H]([NH2+][C@H]1CCCC[C@@H]1OCc1ccccc1)C1CCOCC1
",2.8929,0.868037066455,3.9464241953555375
"Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)c3cnn(C(C)C)c3n2)s1
",4.25724,0.434167858155,2.564229399738593
"CC(C)c1ccc(OCC(=O)N2CCOC23CCCCC3)cc1
",3.708,0.8258043704699999,2.91794564109599
"CC[C@@H](C)NC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21
",2.3639,0.800705696758,3.1644202755599
"CC[C@H](C)[NH+](C)CCNC(=O)NCc1cc(=O)[nH]c2ccccc12
",0.6405,0.611746853503,3.8637143575972654
"COCc1ccccc1CNC(=O)CCn1nc2ccccn2c1=O
",1.3489,0.711889572934,2.2690396977151046
"CC(=O)N1CCN(C(=O)c2oc3ccc(Br)cc3c2C)CC1
",2.80802,0.776063699629,2.1417188174641844
"CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(O)cc1
",3.012,0.584411929201,3.657834360728653
"O=C(Nc1c(-c2ccc(Cl)cc2)nc2ncccn12)c1cccs1
",4.3635,0.569136638496,2.3049552215724365
"CCOc1ccccc1C(=O)N1CCN(CC(=O)NC2CCCCC2)CC1
",2.292,0.832583398603,1.9389046600628743
"C=CCn1c(C2CC2)nn(CN2C[C@H](C)O[C@H](C)C2)c1=S
",2.54419,0.617293194515,3.5854589916885717
"CN(Cc1ccco1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1
",4.4355,0.345836284282,2.375370584462328
"C[C@H]1CCC(=O)[C@@H]([C@@H]2CCCCC[C@@H]2O)C1
",2.9329,0.6890743365109999,3.486750019813589
"Cc1cc2oc(Br)c(CC(=O)N3CCOCC3)c2cc1Cl
",3.55842,0.7899055591240001,2.5354613518532894
"COC(=O)c1ccc(CN2CCO[C@@H]3CCCC[C@@H]32)nc1
",2.0116,0.801096423415,3.047889191279824
"N#Cc1ccc(-c2cc(F)cc(C(=O)[O-])c2)cc1O
",1.43348,0.8894504726540001,2.7089237955955223
"C[NH2+]C[C@H](C)[C@@H](C)N1CCN(c2ccc(Cl)cc2)CC1
",1.6798,0.900697593515,3.5776001700582216
"COc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1C(N)=O
",0.5920000000000001,0.888485399747,2.8355859028351045
"Cc1ccc(CSCC(=O)NCc2ccc3c(c2)OCO3)cc1
",3.27332,0.8687006167810001,1.9510807603446698
"NC(=O)C[C@@H](NC(=O)Cn1cnc2ccccc21)C(=O)[O-]
",-1.8536,0.684028380592,2.987539264295826
"O=C1CCCCN1CN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1
",1.3795,0.826510496269,2.8536062445935446
"CC(=O)Nc1cccc(CN2C[C@H](C)C(=O)Nc3ccccc32)c1
",3.2398,0.8968941111040001,2.624121395271368
"Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2nc3nccc(C)n3n2)cc1C
",2.78618,0.526800161339,2.998883806320181
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",0.6006,0.5610140868729999,5.161269664061466
"CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1Cl
",4.65532,0.483647251484,2.3920705500390493
"O=C(NCc1ccco1)c1cccc(CNc2ccc(F)cc2)c1
",3.9608,0.696635727394,1.8197820347592495
"Cc1ccc(C2=NO[C@H]3CN(C(=O)C4CCN(S(C)(=O)=O)CC4)C[C@H]23)cc1
",1.22792,0.7855893593179999,3.3119570108830594
"CC(C)Cn1cnnc1[C@@H]1CCCN1c1ncc([N+](=O)[O-])cc1Cl
",3.2322,0.597515796123,3.282863773876082
"CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)C(/C(C)=N\O)=CC[C@H]32)C1
",5.2673,0.228054573335,4.368483863396223
"CCOc1ccc(CCC(=O)N2CCc3ccc(Cl)cc3C2)cc1
",4.2562,0.778690995933,1.9207231049933624
"Cc1nc2c(s1)CCc1oc(C(=O)NCc3ccc(Br)cc3)c(C)c1-2
",4.81104,0.6363708692450001,2.5988373683543227
"CC1=NN(c2ccc(C(=O)OCCNc3cccnn3)cc2)CC1
",2.3315,0.649275271398,2.6065996171768315
"C[C@H]1C[C@@H](NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)c2ccsc2S1
",2.4814,0.7508599741040001,5.139871829437031
"O=C(CCC1CCCCC1)Nc1nnc(C2CCCCC2)s1
",4.8848,0.803839453575,2.2273543631039168
"C[C@@H]1C[C@H]1NC(=O)CCc1cc(Cl)ccc1Br
",3.5597,0.882163118657,2.8176689211513932
"C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2ccccc2c(Cl)n1
",4.2913,0.705955869288,3.003685566341272
"O=C1N=N[C@@H](SCc2ccccc2)N2N[C@H](c3cccs3)C[C@@H]12
",3.5775,0.898375672773,4.208601118432462
"O=C1C[C@@H](c2nc3ccccc3n2C/C=C/c2ccccc2)CN1C1CCCC1
",5.0082,0.593492959468,2.8684055595246605
"CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccc(OC)nn3)ccc2C)cc1
",3.60992,0.5819834226489999,2.1933806261447835
"O=C(Nc1cc(Br)ccc1-n1cccn1)[C@H]1CCS(=O)(=O)C1
",2.008,0.882480016693,2.869929653912568
"COc1ccc2c(ccn2CC/C([O-])=N/c2nc(CC(C)C)n[nH]2)c1
",2.4471,0.527929873041,3.2633688959816265
"Cc1cc2c(cc1S(=O)(=O)N(C)[C@H]1CCC[C@H](C)[C@@H]1C)OCC(=O)N2
",2.77112,0.887300900942,3.6742928983773497
"CCOc1cc(C)c2c(c1)O/C(=C\c1ccccc1OCC)C2=O
",4.40862,0.7316869742209999,2.3048771478814203
"CCOC(=O)C(C(=O)OCC)[NH+](C)C
",-1.3743,0.468470560992,3.533915201076754
"COc1ccc(OCCN(C)C(=O)c2cnn(-c3ccccc3)n2)cc1
",2.4269,0.653078597305,2.1555181048482748
"O=C(c1cnccn1)N1CC[C@H](n2cnnc2-c2ccccc2)C1
",1.8223,0.740569227048,2.823431216187817
"CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Br)c21
",3.7275,0.484222331922,2.7429864075892176
"Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1Cc1ccccc1
",3.60414,0.4918190866210001,2.112689793183373
"Nc1nnc(SC[C@H](O)COc2ccc(Cl)cc2Br)s1
",3.0682,0.72172077103,2.9045878223547525
"O=c1c(-c2ccccc2)c([O-])nc2cnccn12
",0.8301,0.639246464569,2.700374597589548
"Cc1cc(=O)c(C(=O)N(C)CCOCC2CC2)nn1-c1ccccc1
",2.03952,0.726509680692,2.33352486255027
"CNC(=O)NCC(=O)/N=c1/sccn1C
",-0.5571,0.740887175979,2.8484074152391887
"C[C@H](C#N)NC(=O)CCn1ccc2ccccc21
",2.05968,0.8943036955149999,2.7061203068660244
"CNC(=O)CC1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
",2.9817,0.917538870725,2.0956239917849544
"COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2cccc(F)c2)cc1
",4.2729,0.7225759450939999,2.6024361333490957
"CCOc1cc(NC(=O)NCC[C@@H](O)c2ccccc2)ccc1C
",3.63892,0.7075399011040001,2.3397315762668427
"CCC1([C@H](O)c2cc(Br)ccc2OC)CCCC1
",4.4615,0.850497396892,3.0897341892189667
"CCn1c([C@@H](C)NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)nc2ccccc21
",4.0723,0.494907126963,2.761082636590721
"Cc1ccc(-c2csc(NC=C(C#N)C#N)n2)s1
",3.5229800000000004,0.847477478217,2.976404566263408
"Cc1c([C@@H](C)[NH2+][C@@H]2CCCC[C@@H]2C)cnn1C
",1.93162,0.859740200183,4.461715276870764
"CC(=O)[C@H]1[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N[C@]1(O)C(F)(F)F
",3.0756,0.701185761464,3.3771212556676358
"C[C@@H](NC(=O)N[C@H](CO)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
",3.712,0.744626512695,2.7686909049305286
"C[C@@H]([NH3+])c1ccc(N2CC[NH+]3CCCC[C@@H]3C2)c(F)c1
",0.386,0.8244709832680001,5.127839346137038
"Cn1cnc(S(=O)(=O)N[C@@H]2CCCC2(C)C)c1Cl
",1.9305,0.93075782193,3.42982907383435
"Cc1scnc1-c1ccccc1
",3.11852,0.6401435288180001,2.0619182647045413
"C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCC[NH+]1CCCCCC1
",1.2907799999999998,0.749002578682,3.742569319725431
"COc1cccc(N2CCC[C@H](NC(=O)c3cncc(C)c3)C2=O)c1
",2.32402,0.929126349058,2.6200654663592733
"CCCS(=O)(=O)c1ccccc1C(=O)NC[C@](C)(O)c1ccsc1
",2.5693,0.7859967064229999,3.0089505602240614
"CCCNc1ncc(F)c(-c2ccc(C)c(C)c2)n1
",3.72144,0.883165696384,2.137558087211019
"C[C@H]1COC[C@H](C)N1C(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",2.3004,0.791228365354,4.239982389398862
"C#CCNC(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1
",1.38332,0.837125435232,2.3278960619013973
"CC(C)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1F
",3.9445,0.7910911626170001,1.9437074681577504
"C[C@@H](NC(=O)NC[C@@H]1CCO[C@@H]1C(C)(C)C)[C@H](C)c1ccccc1
",3.929,0.8293459140100001,3.710225537266464
"O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cccc(I)c1
",2.0545,0.821995342115,2.695525881526658
"CC1CCN(C(=O)C2CC[NH+](Cc3ccc(N4CCCC4)nc3)CC2)CC1
",1.7352,0.88316013343,3.3023240144183528
"Clc1cc(CN2CCc3c([nH+]cn3C3CC3)C2)c2ncccc2c1
",3.397,0.718263819783,3.3861262105834244
"CNC(=O)c1cccc(CC[NH2+][C@@H](C)Cn2cnc(C)c2C)c1
",1.05414,0.813085766946,3.615880824662423
"N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccccc1
",3.88568,0.663506675226,1.8401910990351633
"CCC1(CC)[C@H](OC)C[C@H]1OC(=O)C1C[C@H](C)O[C@H](C)C1
",3.3269,0.7171797815790001,4.394145351732599
"C[C@H]1C[C@H]1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
",2.7647,0.867450682042,2.5403783175179435
"C[NH2+][C@H](C)c1ccc(N(CC(C)C)CC(C)C)cc1O
",2.7648,0.800952567941,3.6880833075299537
"O=C(CN1CCCOC1=O)NCC1(c2ccccc2F)CC1
",1.8158,0.908698727988,2.463945689692961
"CCC[C@@H](C)C(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
",2.6449,0.8886633723109999,3.1553261409016056
"CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc(OC)cc3)C2)c1
",2.5675,0.715135935598,2.887625107825201
"CCN1CCn2c(nc3cc(C(=O)NCC4CCCCC4)ccc32)C1=O
",2.8221,0.911812588214,2.4317119510021232
"CCSc1ccccc1C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1
",4.7742,0.5446261637340001,2.2155841672183385
"Cc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1
",3.5672,0.6043149997,1.9669290596348217
"CC[C@@H](CSC)N(C)C(=O)Nc1ccc(Oc2ncccn2)cc1
",3.8742,0.7974534379800001,2.9895539744568893
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)CCC2)c1cnn(C)c1
",1.7247,0.8540102757439999,2.7174918379760324
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nnc2ccccc21
",3.3475,0.5273213828769999,2.202038111285118
"Nc1ccc(NC(=O)CCSC[C@@H](O)CO)cc1
",0.6838,0.439231853602,2.6076969584497345
"CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cnn[nH]1
",1.9409,0.8814075258740001,3.136043591585524
"Cc1nn(C(C)(C)C)cc1[C@H](C)NC[C@@H]1CCC[NH+]1CC(C)C
",2.30042,0.844372540404,4.969782391239349
"Cc1ccnc(C[C@H](C)N(C)C(=O)c2ccc3c(c2)=[NH+][C@@H](C)[NH+]=3)c1
",-2.14678,0.71535650854,4.533113898355016
"COc1ccc(CNC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
",2.5961,0.919391427365,1.8898314053886212
"C[NH2+]Cc1cc(F)ccc1-n1ccnc1C#N
",0.57628,0.855502603046,3.648256966455941
"COc1ccccc1-c1noc(CSC2[NH+]=c3ccccc3=[NH+]2)n1
",-1.6238,0.618995815749,3.6958689903388797
"Cc1ccccc1O[C@@H](C)CNC(=O)N(C)[C@@H](C)CS(C)(=O)=O
",1.83682,0.8257234770890001,3.1635061508832787
"COc1ccc(-c2nn(CN(C)Cc3nccs3)c(=S)n2C)cc1
",3.17269,0.6222810658429999,2.5636861976551764
"COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(C)cc4)no3)c2N)cc1Cl
",4.5133199999999984,0.351185118281,2.5613001024700783
"Cc1cccc(-c2noc(CN(C#N)c3ccc(F)c([N+](=O)[O-])c3)n2)c1
",3.58,0.290970571002,2.7440535147534413
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC[C@@H]2CCCO2)cs1
",3.1361,0.7814924724050001,2.972899944998405
"CC(NNC(=S)Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
",0.802,0.327480694057,2.462282981504812
"CCOc1ccccc1CN(C)C(=O)Nc1ccc(N(C)C)cc1
",3.8152,0.8501956895739999,1.9063306225893302
"Cc1ccccc1CC(=O)NCCCC1CCCC1
",3.62412,0.7566538202940001,1.8141015309371051
"O=Cc1cccc(OCC(=O)N[C@@H]2CCOc3ccccc32)c1
",2.5179,0.8606055016419999,2.5424667244902075
"Cc1nc([C@H]2CCC[NH+]2Cc2cccc(C(=O)NCC(C)C)c2)no1
",1.68382,0.843837193331,4.177776873805817
"CC(C)[NH+]1CCCC[C@H]1CCn1cnc2ncccc2c1=O
",1.0274,0.93015061261,4.309451687897498
"O[C@@H](C[NH2+][C@@H]1CCCc2ccc(Br)cc21)C[NH+]1CCCC1
",0.4295,0.719602978407,5.2759804901448915
"O=C(Cn1c(C(=O)c2cccc(F)c2)nc2ccccc21)NCc1ccc(Cl)cc1
",4.3762,0.44999991843,2.1359715282659195
"CC(=O)NCc1nc(-c2ccc(OC(F)(F)F)cc2)no1
",2.2713,0.938934060226,2.1466733286549817
"Cc1[nH]c2ccccc2c1C(=O)N1CCO[C@@H](C)C1
",2.33722,0.853973683777,2.5831109888028507
"O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@H]1CCn1cc[nH+]c1
",-1.2931,0.7325659407289999,5.964634783392768
"N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CC1
",1.91078,0.7219424659389999,2.849426343312418
"CN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H]3CCCO3)ccc21
",3.5453,0.874827873515,2.7936735378652315
"Cc1cc(F)c([C@H]([NH3+])[C@@H]2CCCc3ccccc32)cc1F
",3.67632,0.849211589272,3.5430261139292782
"CC(C)NC(=O)c1ccc(NC(=O)c2cnns2)cc1
",1.9286,0.90607315326,2.1183468393474834
"C[C@@H]1CCCC[C@@H]1OCc1ccc(N)c2cccnc12
",3.9123,0.831534714009,3.008710476992668
"[NH3+]C1CCN(CC[NH+]2CCC[C@@H]3CCCC[C@H]32)CC1
",-0.0698,0.759922501339,5.2685391512973
"Cc1nc(C)n(Cc2cccc(NC(=O)[C@H](NC(N)=O)C(C)C)c2)n1
",1.57464,0.744214919281,2.7075149405801646
"C[C@@H](C(=O)NCC1CCCCC1)[S@](=O)Cc1ccccc1F
",3.1594,0.860912947405,3.0686835560293666
"COc1ccc([C@H](CNC(=O)c2cc(F)c(F)cc2Cl)[NH+]2CCCCC2)cc1
",3.1667,0.7094225492919999,3.6680282397300257
"CN([C@@H]1CCC[NH+](Cc2ccccc2)C1)S(=O)(=O)CCCC#N
",0.79928,0.7613805568909999,4.313248965899284
"C[C@H]1OCC[C@H]1C(=O)NCc1ccc(NC(N)=O)cc1
",1.2184,0.7813637004389999,2.9601976975307505
"COc1ccc(N2C[C@@H](C(=O)Nn3cnc4c(cnn4-c4cccc(Cl)c4)c3=O)CC2=O)cc1
",2.3674,0.471476375523,3.0095924900671966
"CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)[C@@H](O)c1ccccc1
",3.3404,0.660534737409,2.8279475142758614
"Cc1ccc(NC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1Cl
",3.17852,0.761776049516,2.338318360116478
"Cc1c(C[NH2+][C@@H](C)c2nccs2)oc2ccccc12
",3.02232,0.785091769535,3.7667100564019176
"CNC(=O)COc1ccc(C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)cc1OC
",3.1147,0.779138045529,3.120102877546412
"C[C@H](Cl)C(=O)NC(=O)NCC1CCCC1
",1.6297,0.7332808930679999,2.5898973529502936
"CC[C@@H]1c2cccn2CCN1C(=O)Cn1c(C)cc2ccccc21
",3.74472,0.701600134808,2.9078529317655644
"COC[C@](C)(NC(=O)NCCc1ccccc1)c1ccccc1
",3.0901,0.8150327482459999,2.5499589278092767
"CC[C@@H](C)n1nc(C)c(CC[NH2+]C2CC2)c1C
",1.73924,0.808007641568,4.148082696238175
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCO[C@H]1C
",0.032,0.75300217267,4.856932741690428
"Cc1ccc(C(=O)N2CCN(Cc3c([O-])[nH+]nn3-c3ccccc3)CC2)cc1
",1.02642,0.68967422088,2.826344296799416
"Cc1oc(C)c(C(=O)NCCCNS(C)(=O)=O)c1Br
",1.32804,0.763896456113,2.4667163281399027
"CC(C)c1nn(C)cc1CN1CCN(CC(F)(F)F)[C@@H](C)C1
",2.6119,0.8502951620170001,3.2258976145467932
"CC(=O)N1CCN(C(=O)C[NH+]2CCC[C@H](CN3CCOCC3)C2)CC1
",-1.6958,0.6950072557770001,4.048563358096176
"Cc1ccc(S(=O)(=O)[N-]c2ccccc2-n2cnnn2)c(C)c1
",2.6732400000000003,0.731017537676,3.15374261321052
"COc1ccc2oc([C@H](C)NC(=O)NC[C@H](C)C[C@@H](C)O)c(C)c2c1
",3.51702,0.698351733864,3.4362754775628708
"CCOC(=O)C1(c2nc3cnccc3s2)CCCC1
",3.0662,0.7988746754800001,2.7141141183496917
"CC(C)Oc1ccc(C[NH3+])cn1
",0.6107,0.730079238881,3.061291211757488
"COCCS[C@H](C)C(=O)Nc1c(N)cc(Cl)cc1Cl
",3.2822,0.612243239307,2.846066946570572
"COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccccc1
",3.1656,0.871531282325,1.9956983571867573
"CC[C@@H](C)Sc1nnc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)s1
",3.9811,0.555715903933,2.8490834959339555
"Cn1nc(-c2ccccc2)c(C[NH+]2CCC(n3cc[nH+]c3)CC2)c1Cl
",1.7761,0.7649301956119999,4.393694228800457
"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)c2ccc3ccccc3n2)C1
",2.3573,0.8127584102,3.124001173895371
"O=C([O-])C1(C/C=C/c2ccccc2)CCCCC1
",2.7903,0.810468725537,2.671641165636885
"CN(CCc1cccs1)C(=O)COc1ccc([N+](=O)[O-])c(F)c1
",2.8753,0.570237110817,2.2998856864353723
"C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1ccc(Br)cc1
",4.2402,0.770782570849,2.7592520634049507
"Nc1nn(-c2ccc(Cl)cc2)nc1C(=O)[O-]
",-0.1336,0.809230727851,2.8257397340895896
"Cc1csc(NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1
",2.64702,0.907947685331,2.587452764226022
"O=C(CCc1nc2ccccc2[nH]c1=O)OCc1c(Cl)cccc1Cl
",3.9059,0.662154048016,2.1983227421354723
"C[C@H]1C[C@H](C)CN(C(=O)COc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1
",3.0062,0.8087326953560001,3.0981717819668106
"CCNC(=O)NC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1N
",0.9478,0.71279979058,2.7004156473954843
"Cc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)c1
",4.41982,0.451816803347,2.5172590128674006
"CCCO[C@@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1
",3.2109,0.7045553157619999,2.7629981740398684
"O=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1F
",4.1064,0.821037303903,1.885051014530436
"O=C(Nc1ccccc1OC(F)(F)F)[C@H]1CC(=O)N(C2CCCC2)C1
",3.3148,0.884455139273,2.653369032370726
"COc1cccc(CNC(=O)C[N+]23CCN(CC2)CC3)c1
",0.4574,0.8177495758230001,3.365143163537073
"COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(OC)c1
",2.8280000000000003,0.7188967654809999,2.3327128061366107
"CCc1nn(C)cc1C(=O)N1CCCSCC1
",1.5616,0.809940221956,2.6599271587636335
"CCn1nc(C)c([C@H]2Nc3ccc(Cl)cc3C(=O)N2C)c1C
",3.36954,0.905637193491,3.07541104349073
"Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O
",3.49702,0.377685366889,2.4314548819407698
"Cc1ccc(OC[C@@H](C)O)c(C[NH3+])n1
",-0.10848,0.7292126755580001,3.6003658428463146
"Cc1nc(Cc2ccccc2)sc1C(=O)NCCNC(=O)C(C)C
",2.54432,0.756326575319,2.1285489922793417
"CC(C)C[NH+]1CC[C@@H](CNC(=O)c2cccc3c2NCCC3)C1
",1.3353,0.7759452781899999,4.307986685103156
"COc1ccc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)c(OC)c1
",3.16622,0.746802285454,2.6331650734621714
"Cc1ccc(C[NH+]2CC[C@@H](CNC(=O)c3ccco3)C2)c(C)c1F
",1.87034,0.8842470692569999,4.21912105713127
"C[C@H](CCc1ccccc1)[NH+]1CCN(Cc2ccccc2)CC1
",2.4084,0.861074377631,3.3195672782823333
"CCN(Cc1ccc(C#N)cc1F)C(=O)Nc1cnn(CC)c1
",2.96778,0.912599400449,2.413621022973833
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",2.4376,0.674431297559,3.3462456134621954
"Cl[C@H](Cc1ccncc1)[C@@H]1COCCO1
",1.6469,0.742435488724,3.3530296812828886
"CCOC(=O)c1nn(-c2cc(Cl)ccc2Cl)cc1C=O
",3.1683,0.633256247661,2.363276354831996
"COc1ccc(C2=NN=C3N=C(c4ccc(NC(C)=O)cc4)C=C(C(=O)[O-])[C@@H]32)cc1
",1.5652,0.8259447688770001,3.58492117605574
"[NH3+]CCn1cc(-c2nc([C@H]3CSCCO3)no2)nn1
",-0.6255,0.829750088606,4.326721794663657
"CNC(=O)[C@H]1CCCCN1C(=O)[C@@H]1CCO[C@H]1C
",0.5385,0.797482934993,3.4112584909075547
"C[C@H]1C[C@](C(=O)[O-])(N(C=O)C2CC2)CS1
",-0.3787,0.6381026328130001,4.849332548415757
"Cc1cc(O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1Cl
",4.27104,0.619461599107,2.381633389702275
"CCNc1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2ccccc12
",3.11572,0.776659682383,2.967842849787548
"O=C(NCc1nc2ccccc2s1)Nc1ccc(F)c(F)c1F
",4.0353,0.683395668067,2.1504119623229467
"Cc1cccc(NC(=O)CSCC(=O)N[C@@H](C)C#N)c1
",1.695,0.8420902801729999,2.6186812439331746
"COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2c(C)nc3c(C)cccn23)cc1
",3.47074,0.557981921576,3.1075654757505724
"Cc1oc(-c2cccs2)nc1COc1cccc(NC(=O)C2CC2)c1
",4.63902,0.669293129529,2.1741358515612585
"COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCC1)[C@H](c1ccccc1F)N(C)C2=O
",3.3758,0.757772254666,3.1003413744379436
"COCCCNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
",2.3392,0.654847576993,2.3870675865987128
"COc1ccc(NC(=O)N(C)[C@@H](C)CC#N)cn1
",1.85608,0.887379509998,2.8785514639442416
"Cc1ccc2cnn(CCC(=O)NCc3ccc(C)o3)c2c1
",2.95264,0.7799907945640001,2.24903984070324
"COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3C)ccc1OC(C)C
",2.99842,0.926651032414,3.0770127979862987
"O=C(NCC1(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
",3.8181,0.858172280671,1.947562315003136
"Cc1cccc(OCC[NH2+]Cc2cccc(C#N)c2)c1
",2.0091,0.818011325038,2.9309110208556284
"Brc1ccc([C@@H]2CC(c3ccccc3)=Nc3ncnn32)cc1
",4.1545,0.667701474196,2.7328571973368856
"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)c1ccncc1Cl
",3.2911,0.90246004648,3.9418719275624867
"COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1cccc(C)c1OC
",2.15592,0.734823782664,2.6405908722700553
"CN(CC(=O)NCc1ccc(F)cc1)OCc1ccccc1
",2.5055,0.798115499891,2.1020222582856576
"O=S(=O)(/N=C(\[O-])c1ccnc(OCc2ccccc2)c1)c1cccs1
",2.2179,0.4892499976,2.76373777463818
"CC[NH+]1CCC[C@@H]1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O
",-0.3091,0.737154943275,4.398624350514668
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCC(Nc3ccccc3)CC2)C1
",1.3381,0.7883187735870001,3.6941919994881456
"Cc1cc(C)cc(-c2nc(Cn3cnc4ccccc4c3=O)no2)c1
",3.11164,0.568753362646,2.2425493130997194
"CCCSc1nc2ccccc2c2nc(-c3ccc4c(c3)OCCO4)nn12
",4.2178,0.375812944167,2.408169807991868
"CN(C(=O)CCn1cnc2ccc(Br)cc2c1=O)C1(C#N)CCC1
",2.45378,0.80452885886,2.6806523844095977
"Cc1ccc(CS[C@@H](C)c2nc(C3CC3)no2)cc1
",4.24982,0.78372107756,2.8232545785464414
"COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(Cc2nc(C)no2)CC1
",1.2816,0.748874285073,2.909652934603395
"CC1(C)CCSC[C@H]1[NH+]1CCC(OCCC(=O)[O-])CC1
",-0.278,0.785145590575,5.137641119058049
"CS(=O)(=O)Cc1ccc(CNC(=O)NCC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.8567,0.7753086478650001,3.9200289528059638
"CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1
",2.5589,0.794263293617,2.801948417372765
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2cc3cccc(Br)c3o2)C1
",1.9907,0.892324103805,4.051257404672431
"O=C(NCC(F)(F)F)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1
",2.9683,0.870888552244,2.277591765543745
"O=[N+]([O-])c1ccc(N(Cc2ccncc2)C[C@H]2CCCO2)c([N+](=O)[O-])c1
",3.0836,0.545243249399,2.945164577015035
"CCC[NH2+][C@@H]1[C@@H]([NH+]2CCC(COC)CC2)CCCC1(C)C
",0.8484,0.759857310207,5.4866600122343625
"O=C([O-])CC12CC3CC(C1)CC(CC(=O)[O-])(C3)C2
",-0.147,0.716858494651,4.860084047380249
"C[C@@H]1CC(C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)C[C@@H](C)O1
",4.1077,0.868638834989,3.397395953806445
"Cc1cc(C(C)(C)C)cc(C)c1COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
",4.06588,0.431387533913,2.5461123107004258
"C[C@@H]1C[C@@H](C)CN(C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)C1
",1.8202,0.814449899242,2.7751460205841076
"Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCCCC1
",4.67422,0.515239325678,1.9428618220027156
"CNC(=O)C1CC[NH+](C[C@@H]2CCC[C@H](C)C2)CC1
",0.8536,0.7801908196349999,4.509385127096968
"Cc1nc([C@@H](Cc2ccsc2)NC(=O)[C@H](C)n2nccc2C)sc1C
",3.98756,0.684808224772,3.5434945119423293
"CC(C)C[C@H](CNC(=O)N[C@@H](C)c1ccccc1)C(=O)[O-]
",1.459,0.805666866417,3.122915155307167
"Cc1nc(C)c(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)s1
",2.88924,0.891926064944,2.252049946671105
"CC(C)(CNC(=O)COc1ccc2ccc(=O)oc2c1)c1ccncc1
",2.6608,0.687316552818,2.3762856225197933
"COCCNC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1
",3.3068,0.622130342552,2.438245141301444
"Cc1ccc(C[NH+]2CCN(Cc3cccn3-c3cccnc3)C[C@@H]2CCO)o1
",1.42542,0.656740362253,4.323271495850489
"O[C@H](c1ccccc1)c1nc(-c2ccc(Cl)cn2)no1
",2.8667,0.795662722582,2.6609859750641114
"N#Cc1ccc(C(=O)N[C@@H](CO)c2ccccc2F)[n-]1
",1.11798,0.883978412187,3.9038548553217853
"CC(=O)Nc1ccc(OC(=O)CCCc2c[nH]c3ccccc23)cc1
",4.0546,0.507464469454,1.9405223900227957
"COc1ccccc1CNc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1
",4.06,0.8543081236740001,2.803600709125428
"Cc1cc(NC(=O)CCN(C)[C@H](c2ccccc2)c2ccc(F)cc2)no1
",4.17212,0.654272700651,2.680624437352785
"C[C@H]1CCC[C@H](C[NH2+]C[C@@H](C)N2CCOCC2)C1
",1.0968,0.807353964064,4.277004703925307
"Cc1ccn(CC(C)(C)C(=O)NN)n1
",0.20762,0.422313154523,2.9319267395382913
"CSc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
",3.7133,0.834547998145,2.519958927809276
"Cc1nc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3)C2)cs1
",4.07562,0.8139541384639999,2.5582771096274577
"C[NH+](CC(=O)NCC1CCC(C)(C)CC1)[C@H]1CCS(=O)(=O)C1
",0.0208,0.767476815236,4.416645863721674
"CCc1ccc(C(C)(C)[NH2+]Cc2nc3ccccc3n2C)cc1
",3.1344,0.7615296022920001,2.8646157493051945
"O=C1OCC[C@@H]1Sc1nc2ccccc2o1
",2.2354,0.748860316949,2.9065648032235014
"C[C@H]1CCC[C@@H](NC(=O)NCCc2nnc3n2CCCCC3)C1
",2.4249,0.895023625678,3.1347000866270074
"CN(C)c1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1
",3.442,0.492167544039,2.3958360062011237
"N#CCOc1cccc(CC(=O)N2CCN(CC3CC3)c3ccccc32)c1
",3.39468,0.775659223983,2.4116673819563648
"Fc1ccc(Br)cc1-c1nc(-c2cnccn2)no1
",3.0952,0.7165098811399999,2.3360234889790625
"CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)N(C)Cc1ccccc1O
",2.6084,0.828750653865,3.2374561546296565
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCCNC(=O)c1ccc(F)cc1
",0.12,0.6774642987299999,4.08575771246352
"CCOc1ccc(Br)cc1NC(=O)c1cc(C)ccc1F
",4.547619999999998,0.838399721543,1.7884613923154582
"C[C@H](C(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1)S(C)(=O)=O
",1.5132,0.8151551191419999,3.3129499739864747
"CC[C@H](C)NC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl
",2.555,0.838558371266,2.4067086493934866
"Cc1c(Cl)cccc1NC(=O)[C@H](C)S(=O)(=O)Cc1nnnn1C1CC1
",1.91182,0.820900791005,2.976881682661613
"COC(=O)c1ccc(C[NH+]2CCCC2(C)C)cc1F
",1.5696,0.8495544358589999,3.9796215410710953
"CCOc1c(Br)cc([C@H]2C3=C(COC3=O)Nc3nc(SC)nc(N)c32)cc1OC
",3.3188,0.372572924049,3.5009184197910117
"COC1CCN(C(=O)c2cc3c(C(C)C)nn(C)c3s2)CC1
",3.0092,0.863673097042,2.6317069637441333
"COC(=O)[C@]1(N2CC[NH2+]CC2)CSCCC1(C)C
",-0.0597,0.737645379556,4.990985573834349
"C[C@H](c1ccccc1)N(C)C(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",2.3972,0.86527523971,4.155253002740697
"C[C@H](Cc1cccc(Cl)c1)NC(=O)C[C@H]1CCS(=O)(=O)C1
",2.212,0.902980988824,2.9471799465957336
"Cc1cccc([C@@H]2CCCN2c2cncc(-n3ccnc3C)n2)c1
",3.62064,0.720564764172,3.0017886221621235
"CS(=O)(=O)c1cc(Cl)cnc1[C@H]1CCCN(Cc2cccs2)C1
",3.5796,0.8046388777619999,2.9778080509937848
"Cc1ccn2c(C[NH+]3CCC[C@@H](CNC(=O)C(C)(C)C)C3)cnc2c1
",1.59992,0.893741394292,4.416868358096175
"C[C@@H]1CCC[C@H](CSCCN2CCCS2(=O)=O)C1
",2.5814,0.728911307651,3.710000511712353
"Cc1nc(C)c([C@@H](C)N(C)Cc2ncc(-c3cccs3)o2)s1
",4.66944,0.650138430302,3.2308743189249736
"CCOCC(=O)N[C@@H](C)c1ccc(OC(F)F)cc1
",2.5017,0.82900780432,2.408061777757485
"CCOC(=O)c1cc(N)ccc1N(CC)CC
",2.2917,0.630348521142,2.0879170835127976
"N#C[C@@H](C(=O)c1cc(Cl)cc(Cl)c1)c1nc2ccccc2[nH]1
",4.3597800000000015,0.694964874074,2.8224328797190186
"C[C@H](CO)N(C)C(=O)c1csc(-c2ccccc2)n1
",2.2629,0.933633413001,2.651069866403237
"CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1C[C@@H]1CC[NH+](C)C1
",-0.6212,0.7857043886239999,4.902522512377532
"CN(CCc1ccccn1)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
",3.6429,0.689322220591,2.273955082330488
"CCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)NC(C)C
",4.2383,0.7253602493619999,1.8388532428656053
"CCCc1nnc(NC(=O)C(=O)N[C@@H](C)c2ccccc2Cl)s1
",2.9599,0.802430834579,2.678894286200885
"CCOc1ccccc1C[NH+](C)Cc1nnnn1C1CC1
",0.6216,0.82637296737,3.6969182298130665
"Cc1cc(Cc2ccccc2)cc([C@@H]2CCC[NH+](Cc3cccnc3)C2)n1
",3.3383199999999995,0.7442723155580001,3.958395583757554
"Cc1cc([C@H](C)[NH2+][C@@H]2CCCS[C@@H]2C)c(C)o1
",2.80494,0.892903114114,4.836209548556523
"COc1ccc(C[C@@](C)(O)CNC(=O)C(=O)NC2CCCCCC2)cc1
",1.9439,0.536115317502,2.671626554060575
"CC[C@H](C)[C@H](O)CNC(=O)C(=O)Nc1ccc(C)nc1Br
",1.61422,0.5558050799300001,3.3252507972967558
"Cc1nc(C[C@@H]([NH3+])[C@@H]2COCCO2)sc1C
",0.32834,0.850951470199,4.237153289575557
"CC[C@H]1CCC(=O)[C@@H]([C@@H]2CCCC[NH2+]2)C1
",1.4977,0.743122947317,4.749396505723134
"CC(=O)NCCCc1ccc(-c2nc3ccccc3c(C)c2Cl)cc1
",4.93232,0.632955819143,2.0659008569783754
"COC(=O)c1cc(C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)oc1C
",1.68142,0.782934495749,3.4745631476366494
"Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
",2.57912,0.463851250978,2.112947465281525
"CC[NH+](CC)c1ccc([N-]S(=O)(=O)CCO)cc1
",0.5701,0.776568610114,4.9894691151598884
"CCN(CC)C(=O)NC[C@@H](C)N1CCc2ccccc21
",2.489,0.8949867707870001,2.724278756420688
"CN1C(=O)C2=NC(/N=N/Nc3ccc(Cl)cc3)=N[C@@H]2N(C)C1=O
",1.7796,0.663488624462,3.8424017381239626
"COc1cccc(N2C(=S)S[C@@H]3C(=O)N=C(SCC(=O)Nc4ccc(Cl)cc4)N=C32)c1
",4.2219,0.60287060249,3.3968086975986798
"OCC1(Cc2ccccc2)CC[NH+](Cc2cccc(F)c2)CC1
",2.2258,0.871265865291,3.299444020964648
"CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(F)cc1C
",1.57312,0.843929178389,2.587441236806073
"COc1ccccc1C1(CNC(=O)C2CC[NH+](C)CC2)CCCC1
",1.5479,0.8675604486849999,3.3016983558294832
"Cc1ccn2c(C[NH2+]Cc3csc(CCc4ccccc4)n3)c[nH+]c2c1
",2.56712,0.537087224912,3.899928590362761
"CC(=O)c1cccc(O[C@@H](C)C(=O)[n+]2ccccc2NC(C)C)c1
",3.1047,0.645799277615,3.203245665119168
"CC(C)C[NH2+]CCCCN1C[C@H]2CCCC[NH+]2C[C@H]1C
",0.1275,0.65458997142,5.752536512128941
"CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
",3.6383,0.432958295649,2.0235623798099103
"CC(C)C[C@H](C[NH3+])C(=O)N[C@H](C)c1cccc(O)c1
",1.4736,0.735415115777,3.4311037125028734
"O=C(C[C@@H](O)c1ccccc1)NC[C@H](c1ccccc1)[NH+]1CCCC1
",1.6463,0.724420431674,3.9092201810677247
"COc1cc(F)cc(CNC(=O)[C@H]2CC[NH+](CC(C)C)C2)c1
",1.0113,0.835102396951,4.063835006218522
"Cc1c(CS(C)(=O)=O)cccc1NC(=O)NCC1(CC(C)C)CCCC1
",4.26762,0.7114822843999999,2.6641417321505507
"COc1ccc(CCNC(=O)NC[C@H](O)c2cccc3ccccc23)cc1
",3.4237,0.589196559805,2.360176370035486
"CC(C)(C)NC(=O)NC(=O)Cn1cnc2ccc(Cl)cc2c1=O
",1.6742,0.8792112238700001,2.209812477688473
"CC(C)N1[C@H]2CC[C@@H]1C[NH+](Cc1ccc(N3CCCC3)nc1)CC2
",1.7118,0.916973249942,5.096169474341675
"CC[C@H](NC(=O)N[C@@H](c1ccccc1C)C1CC1)C(=O)N1CCOCC1
",2.38272,0.819666930731,3.073319825292572
"C[C@@H]1CC(C(=O)N(C)CCOc2cccc(Cl)c2)C[C@@H](C)O1
",3.3808,0.816563634321,3.081380025134032
"CC[NH+](CC)CCS[C@H](F)C(=O)[O-]
",-1.3102,0.59795327806,5.703604359389723
"CCC[NH2+][C@@H](CC)c1ccn(CC#N)c1
",1.43618,0.759398015749,4.801084541371627
"CSc1cccc(N(C)C(=O)c2cn(Cc3cccnc3)nn2)c1
",2.7199,0.665674985517,2.460046850812761
"CNc1nc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cs1
",4.4754,0.637676463367,3.0408027016338304
"O=C([O-])c1cccc2c1ccn2Cc1cscn1
",1.5096,0.7211243349330001,2.8413470827966485
"CC(C)C[C@H](NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1nc2ccccc2[nH]1
",2.0149,0.640908402566,4.135792638678563
"Cc1ccc(C)c(S[C@H](C)C(=O)Nc2ccccc2F)c1
",4.56184,0.801876517531,2.3036514658873357
"CC(C)[C@H]1CN(C(=O)c2ccccc2O)CCC(=O)N1Cc1ccc(F)cc1
",3.4306,0.860406371506,2.6849484854045063
"O=C(c1n[nH]c2c1CCCC2)N1CCn2c(nnc2C2CC2)C1
",1.4134,0.918560718879,2.782614629460632
"Cn1cc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c2ccccc21
",4.249,0.53674456054,2.1379461635063777
"C[C@@H]([NH2+]C1CC1)[C@H](C)[C@@H]1CCc2cccnc21
",1.8618,0.8473529995199999,4.586979454448502
"O=C([O-])c1ccc(-c2ccc(Cl)cc2)cc1F
",2.5096,0.819428729727,2.146110444361014
"O=C(NCCCc1n[nH]c(=O)[nH]1)c1cc(C2CCCCC2)n[nH]1
",1.2314,0.605930361662,2.9401218625260737
"CCOC(=O)[C@](C)(Nc1cc(C)cc(F)c1)C1CC1
",3.27782,0.816310822411,2.977670566480075
"Cc1cccc(CN(C)C[C@@]2(C[NH3+])CCOC2)n1
",0.47042,0.8433428054950001,3.660570985599057
"[NH3+]C[C@@H](O)c1nc2ccc(Cl)cc2s1
",1.225,0.8235793663940001,3.4951339524694847
"N#Cc1ccsc1NC(=O)Nc1ccc2c(c1)OCO2
",2.99248,0.879933857624,2.224107837831756
"CCCN1C(=O)c2cccc3c(S(=O)(=O)NNC(=O)c4ccccc4)ccc1c23
",2.8333,0.607940704728,2.264905446849553
"N#Cc1ccc(OCC(=O)NNC(=O)CCc2ccsc2)cc1
",1.77878,0.796106551799,2.1556229897570507
"CN1c2cc(F)ccc2C(=O)NC12CCN(C(=O)NC1CCCCC1)CC2
",2.8397,0.788891577023,3.0992332285615767
"CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c1
",2.1694,0.363257748003,4.489592777693998
"CC[C@](C)(CO)Nc1nc2cccc(C)n2n1
",1.6106200000000002,0.850697397128,3.2866272632345463
"CCCCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1
",3.3166,0.700885012527,2.144235851561259
"COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1
",1.6059,0.6814643220890001,3.034475435812965
"CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
",5.25122,0.393247202004,3.245110124880835
"Cc1nc(N2CCn3c(nn(C)c3=O)C2)c2c(CC(C)C)csc2n1
",2.11362,0.7200263448790001,3.0934591482645537
"O=C(Cc1cc(F)ccc1Br)N[C@@H](CO)c1ccco1
",2.5735,0.875988428314,2.787449360816291
"Oc1c(Br)cccc1CN1CCO[C@@H](c2nccs2)C1
",3.1847,0.905331692903,3.0696504312975335
"CNC(=O)[C@@H](C)CN(C)C(=O)Cn1ncc(=O)c2ccccc21
",0.237,0.876905721938,2.9092142724646224
"COc1cc(NC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc(OC)c1OC
",4.6208,0.5433695885890001,2.324469603765337
"COc1cc(OC)c(NC(=O)[C@]2(C)CC2(Cl)Cl)cc1F
",3.3653,0.848394844544,2.8168490438255898
"NC(=S)N/N=C/c1c[nH]c2cc(C(F)(F)F)ccc12
",2.3538,0.451294198507,2.6250081151221494
"CCc1cccc(NC(=O)COc2cccc(Cl)c2Cl)c1
",4.5733,0.8359971829539999,1.7477959020488605
"CCc1ccc(O)c(NC(=O)[C@H](N)c2ccccc2)c1
",2.5931,0.745445780809,2.3413262838932134
"C#CCOc1c(C(F)(F)F)nn(-c2ccccc2)c1C
",3.21152,0.794917406354,2.5777583128739554
"C[C@@H]1OCC[C@H]1NCC1([NH+]2CCCCC2)CCOCC1
",0.3714,0.799719377995,5.012193464898975
"COc1cccc(N2CCc3nc(N)c(C#N)c(-c4ccoc4)c3C2)c1
",3.3667800000000003,0.7672006048919999,2.689691643309816
"C[C@H]([NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1)c1ccc([S@](C)=O)cc1
",1.4478,0.920840013717,4.561334974905527
"C/C(NCCO)=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O
",0.43372,0.56508461473,2.374947972571372
"C[C@@H](c1cccs1)N(C)C(=O)CSc1nnc(C(C)(C)C)o1
",3.7403,0.754326945075,3.0937987357984227
"O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])c1ccc2noc(-c3ccccc3)c2c1
",2.5858,0.54903435777,2.8071861243087137
"COc1cc[nH+]c(N2CC[NH+](C3CCC(C)CC3)CC2)c1
",0.7929,0.907302276582,4.710785108452344
"CC1=NC(SCc2ccc(F)cc2)=N[C@H](c2ccc(C)cc2)/C1=C(/N)[O-]
",3.46972,0.824931784127,3.396446153639077
"CCC[C@H]1CN(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)CCO1
",3.2772,0.842610389083,2.933663805936007
"CCN(Cc1ccccc1)c1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1
",5.0354,0.339977971597,2.2252998523549703
"Cc1ccc(C(=O)N2CCC[C@@H](c3nnc(C)s3)C2)cc1
",3.1747400000000003,0.843363312052,2.5270013067361443
"CCN(CC)c1ncnc(N2CCN(c3cccc[nH+]3)CC2)c1[N+](=O)[O-]
",1.3717,0.574707941055,3.404506620440792
"N#Cc1ccc(-c2ccc(S(=O)(=O)/N=c3/cccc(N)[nH]3)cc2)cc1
",2.42518,0.755055777901,2.7247866641289704
"Cc1ccc([O-])c(C[C@H](NC=O)C(=O)[O-])[nH+]1
",-2.71028,0.575579135576,5.432529542689873
"Nc1cnn(-c2ccccc2)c1C(F)F
",2.3921,0.825116550948,2.3291287231995206
"COc1cc(C[C@H](C)C[NH2+]C(C)C)cc(OC)c1
",1.8542,0.808860055874,3.472509077758997
"Cc1oc2ncnc(NC(=O)C[C@H]3OCCc4ccsc43)c2c1C
",3.54374,0.768247369066,3.4665873799261004
"O=C(NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)c1ccncc1
",2.5975,0.761549438926,2.114608234402933
"C[C@H](Nc1ncc(Cl)cc1F)c1ccc(N2CCOCC2)cc1
",3.8838,0.889748568085,2.6495862005365485
"Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)c1
",3.90462,0.537689292975,2.2288020281882814
"Cc1ccc(S(=O)(=O)N2CC[C@H]2c2ccccc2)s1
",3.1922200000000003,0.858427762318,2.589626373418236
"C[C@H]1CN(C(=O)c2coc(COc3cccc4cnccc34)n2)C[C@@H](C)O1
",3.0512,0.6971788934700001,3.23492521393507
"CCOc1cccc2cc([C@@H](C)[NH2+]Cc3cccc([N+](=O)[O-])c3)oc12
",3.5643,0.513288097284,3.4798394641924264
"COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1
",4.3523,0.6101151267239999,2.0038264309282368
"COC1CCN(C(=O)C(=O)Nc2cc(F)ccc2OC(C)C)CC1
",2.1888,0.857340455707,2.2615062305634464
"COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)c(CN2CCOCC2)c1
",4.2823,0.471568927879,2.331417799316439
"Cc1ncc(C(=O)Nc2scnc2C2CC2)s1
",3.03772,0.917294744476,2.862623312609788
"C[C@@H](c1ccccc1)S(=O)(=O)Cc1ccccc1Cl
",4.016,0.822980343905,2.3939650768531653
"CC(C)C1(C[NH2+]C2CCN(c3nccs3)CC2)CC1
",2.1115,0.8993854333079999,3.7949335589091326
"CC(C)n1c([C@@H](C)N[C@@H](C)c2cc(F)c(F)c(F)c2)nc2ccccc21
",5.4463,0.5943209908070001,3.1647876298013946
"CCC[C@@H](C)CC(=O)NC[C@H](O)c1c(F)cccc1F
",2.9407,0.801584496153,2.997611891669944
"CCCOCC(=O)N1CCc2nc(N(C)C)nc(N3CCC(O)CC3)c2C1
",0.815,0.74681494113,2.7449038970606945
"CCCNC(=O)N1CCCCCCC1
",2.3721,0.726085773483,1.7152582779998298
"CCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C
",2.74484,0.6221477461630001,2.3499116654180074
"CC(=O)Nc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CC2)cc1
",2.4315,0.7230785098270001,2.03417069072815
"C[C@](Nc1ncc([N+](=O)[O-])cc1Br)(C(=O)[O-])C1CC1
",1.0828,0.648129536597,3.6670089375207993
"CCO[C@@H](C)c1nc(C[NH+](C)[C@@H](C)c2cccc(O)c2)cs1
",2.7221,0.820160721091,4.39707704000908
"Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3cccs3)nnc2n1
",3.87176,0.4323202788660001,2.8174140484299848
"Cc1cc(C)nc(SCc2c(C(=O)N3CCCC[C@H]3C)nnn2-c2ccccc2)n1
",3.98104,0.441254775724,2.9487678013319685
"CC(C)c1cccc(OCC(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c1
",3.8524,0.7203230627670001,1.9807384818796943
"Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3sc(C)c(C)c3c2=O)cc1
",5.01146,0.172403212229,2.324058102254305
"C[C@H]([NH2+][C@H](CCO)C1CC1)c1cnc2ccsc2c1
",2.0817,0.852742314549,4.312539911597895
"COc1ccccc1C[C@@H](C)N(C)Cc1noc(-c2ccoc2)n1
",3.4012,0.649304936183,3.000634202668575
"CC[NH2+][C@@]1(CO)CC[C@H](Sc2cccc(C)c2)C1
",1.95402,0.859341977735,4.4340891994951575
"COc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)cc1OC
",2.7694,0.493341549898,2.320146885420579
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1
",4.3506,0.270030622752,2.2909223511642747
"O=S(=O)(c1cc(NC[C@@H]2CC2(Cl)Cl)ccc1F)N1CCOCC1
",2.4523,0.793760910091,2.9756604263107747
"CC[C@@](C)([C@H](Cc1cc[nH+]c(N)c1)NC)[NH+]1CCCC1
",0.0608,0.708169745455,5.740359510717564
"Cc1ccc(C)c(S(=O)(=O)NCc2ccc(Cn3cccn3)cc2)c1
",3.02674,0.731047106957,2.04533249294804
"C[C@H]1OCC[C@H]1/C([O-])=N/c1nc(-c2ccoc2)n[nH]1
",0.88,0.6627267722,4.5225846668426515
"c1ccc(OC2CCCC2)c(CNCCc2cscn2)c1
",3.7968,0.7661161741670001,2.2891864775750257
"C[C@@]12CC3CC([NH2+]C[C@H]4CC=CCC4)(C1)C[C@](C)(C3)C2
",3.6551,0.7364253908130001,6.337934614923703
"Cc1ccc(C(=O)CC[NH+](C)C[C@@H]2CCCOC2)cc1F
",1.64822,0.8156361413150001,3.96194971236474
"O=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1
",1.9142,0.672559904842,3.6608402941291733
"Cc1cc(C)cc(CS(=O)(=O)Cc2ccc(F)cc2)c1
",3.55754,0.8424895801019999,1.9746651660208092
"CCOc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1
",3.71602,0.642673887274,2.853035549101248
"CCN(C(=O)N[C@@H](C)c1noc(Cc2ccccc2)n1)C1CCCCC1
",4.0856,0.8147238224269999,2.867983021921482
"Cc1ccc(OCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)c1
",2.51114,0.897363501637,2.6040649102249582
"COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OCc1ccc(C)cc1
",3.78492,0.550806789607,3.1169944792231608
"Cc1cn(-c2ccccc2)nc1NC(=O)N1C[C@H]2CCCC[C@H]2C1
",3.83462,0.883868304472,3.0949650907447164
"C[C@@H](O)c1cc(F)ccc1OCc1ccc(F)cc1
",3.5971,0.8910088732770001,2.196445773514993
"CCNC(=O)NNC(=O)CCCc1ccc2c(c1)-c1ccccc1C2
",2.9308,0.621020308074,2.233393543868951
"O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@@H](O)c1c(F)cccc1F
",1.4576,0.659499839191,2.7563132081949018
"Cc1cccc(C(=O)[C@H](C)[C@@H](C)C(=O)[O-])c1C
",1.50824,0.747647270338,3.4342872701936558
"Cc1cc(C(=O)N2CCC(Cn3cnc4cc(C)c(C)cc43)CC2)c(C)o1
",4.41538,0.660926394896,2.4725300104210177
"CC[NH2+]CCC(C)(C)c1ccc(C(C)C)cc1
",3.0610000000000004,0.7200804611380001,3.1523100601014264
"CC(C)(C)C(=O)Nc1ccc(C(=O)[O-])cc1Br
",1.7972,0.9113699022,2.6003637846377594
"CCc1ccsc1-c1nc(N)c2cc(F)ccc2n1
",3.642,0.7548241074490001,2.5121771486527216
"Cn1ccnc1C[NH+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1
",0.6377,0.765594838997,4.9202428789112265
"CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)Oc1ccc2cn[nH]c2c1
",2.1242,0.567734990121,2.8809349699320013
"O=c1/c(=C\c2ccccc2O)sc2nc3ccccc3n12
",2.1625,0.5870878802530001,2.2275023846188016
"C#CCNC(=O)c1cccc(C#N)c1
",0.92128,0.705083735175,2.1364154969347418
"O=C(NCCCO)c1ncccc1C(F)(F)F
",1.2126,0.7967516086699999,2.2126137390311933
"CC[C@@H](C)[C@](C)(O)CNC(=O)/C(C#N)=C\c1cc(C#N)n(C)c1C
",2.02548,0.61883738969,3.91464025557988
"COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2)sc2c1CCC2
",4.3287,0.62392683892,2.1550841614560827
"CC[C@@H]1CCC[C@]([NH3+])(c2ccc(Cl)c(OC)c2)C1
",3.386,0.878927579356,3.720796547911448
"CCn1ccnc1S[C@H](C(=O)NC(=O)NC)c1ccccc1
",2.192,0.8311877680069999,2.7667266762450726
"C=CCN(CC(=O)[O-])C(=O)c1ccc(N(C)C)nc1
",-0.4743,0.672672907433,2.920729486510943
"CC(C)c1cc(Br)ccc1NC(=O)C1=CCCCO1
",4.2053,0.868736830556,2.503130511013632
"CN(CCC(F)(F)F)c1nc(C2CC2)ns1
",2.8041,0.818342040723,2.928987473559424
"CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C[NH3+]
",-0.256,0.756144633769,3.3074723430651187
"COc1ncnc(N)c1C[NH+]1CCC(Cc2cccc(F)c2)CC1
",1.2441,0.8754944241949999,3.5489926702107546
"CN[C@]1(C#N)CCC[C@H]([NH+]2CCC[C@H](C(F)(F)F)C2)C1
",1.26798,0.813191889129,5.406118458737812
"Cn1nc([C@H]2CCCN(C(=O)c3cc(-c4ccco4)on3)C2)n(-c2ccccc2)c1=O
",2.8388,0.5008192218190001,3.0894606206756023
"COc1ccccc1Nc1nn(CN2CCN(c3cccc(Cl)c3)CC2)c(=S)s1
",4.85939,0.520624921658,2.3664511852574894
"CCOC(=O)c1ccc(NC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1
",2.4215,0.600312352657,2.0717531346651943
"COc1ccccc1OC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
",3.2103,0.610527930497,2.732624544445038
"COc1cc(NC(=O)C2CCCCC2)cc2sc(NC(C)=O)nc12
",3.7821,0.855436192218,2.1754746591936382
"COc1ccc(Br)cc1CN(C)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc12
",4.4209,0.521052791795,2.4171155885497817
"O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)N=C(O)CO2
",3.1146,0.6725491323139999,2.6411960201597817
"C[C@@H]1Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2NC1=O
",2.6219,0.8127470374250001,2.6823182219465695
"CCCN(CCC)C(=O)c1cnccn1
",1.7388,0.7440497457299999,2.1499034484742463
"O=C(Nc1cccc(F)c1)c1cc(OCc2ccccc2)no1
",3.645,0.7603195079359999,1.963571231067979
"Cc1cc(NC(=O)c2ncccc2OC(C)C)nc(C(C)C)n1
",3.34292,0.898650183273,2.4183024103364708
"CCN(CC)c1ccc(-c2nnc(S[C@@H]3C[C@H](C)OC3=O)n2CC)cc1
",3.6073,0.672726312206,3.3117449043231297
"COc1cccc([C@@H]2CCCN2C(=O)c2ccc([S@](=O)C(C)C)cc2)c1
",4.1885,0.760593785716,3.0000319433115386
"CC(C)(C)C[C@H]1CCCN1C(=O)NCCCOC1CCOCC1
",3.1823,0.751716743507,3.0196894711121267
"O=C(NCc1cccnc1)c1cc(C2CC2)nn1-c1ccccc1
",3.0747,0.776820995161,2.1026906061878208
"C[C@@H](C(=O)N(C)CC(N)=O)N1CC[NH2+]CC1
",-2.8024,0.572430415708,4.196541349487726
"CCN1CCO[C@@H](c2noc([C@H]([NH3+])c3ccccc3)n2)C1
",0.7941,0.914839823781,3.754807980687136
"CC(=O)NC1(C(=O)NCc2ccc3c(c2)CCCN3C)CCCCC1
",2.5242,0.8816781472509999,2.459665970737856
"N#CCNC(=O)c1ccnc(OC2CCC2)c1
",1.26628,0.800775762747,2.3735425433790187
"C[C@@H](CO)NC(=O)N[C@@H](C)Cc1cccs1
",1.3591,0.7377336623530001,2.9639474853797534
"CN(CC1CC1)C(=O)c1ccc(C(C)(C)C)cc1
",3.4661,0.7809819711560001,1.854773118299608
"O=C1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)ccc2N1
",3.3319,0.680301750908,2.2681781413815667
"CCCc1nc2ccccc2n1CC(=O)NC[C@H]1CCCO1
",2.2840000000000003,0.8920053584469999,2.5156456588753464
"Cn1c(C2CC2)nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])ccc21
",3.1831,0.409303669575,3.078301565846972
"O=C(NCc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
",1.9157,0.842946098537,2.031959969935187
"O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2)N1CCOCC1
",5.2923,0.636699874383,3.448119964458844
"CCc1ccc([C@@H](C)C(=O)N2CCC[C@H](N3CCNC3=O)C2)cc1
",2.3687,0.9225666323,3.0619715096199576
"Cn1nc(CNC(=O)Cn2cnc3ccccc3c2=O)c2ccccc2c1=O
",0.9598,0.581136998406,2.2069727369703536
"COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1
",3.80062,0.7990335714360001,2.1369343685527653
"O=C(CBr)c1ccc(F)c(F)c1
",2.5424,0.567166519868,1.9730857921770701
"C/C(CC(=O)Nc1ccc(C)c(C)c1)=N\NC(=O)c1ccc(Br)cc1
",4.20044,0.558454226505,2.037722139186675
"CCOC(=O)C[C@@]1([NH3+])CCC[C@H](CC)C1
",1.5205,0.728185826763,3.981055606577108
"CCOc1ccc(-c2nnc(NC(=O)c3cccc(F)c3)o2)cc1OCC
",3.9254,0.654554223611,2.0901037840158416
"COCc1nc2cc(NCc3ccc4c(c3)OCCO4)ccc2o1
",3.3575,0.7608276663529999,2.308511677229456
"CC[C@H](C)CN(C)C(=O)NCc1ccsc1
",2.9356,0.8353502148819999,2.8126809168970617
"COc1ccc(N2N=C(C)/C(=C(\C)NCCSc3ccc(C)cc3)C2=O)cc1
",4.38202,0.411156353885,2.3914694726081347
"CCC(CC)([C@H](N)Cc1cccc(O)c1)[NH+]1CCCC1
",1.4995,0.7450270381380001,4.3514713388382695
"Cc1nn(C)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
",1.43904,0.821891513469,2.908765252690712
"CO[C@H](CNc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
",2.8618,0.7542118015729999,2.794972913823262
"Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1nnn[n-]1
",1.24912,0.60209760581,3.4788657710229858
"CCCC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
",1.6075,0.6939891098919999,3.3070717971559684
"C[C@@H]1CN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)(C)CO1
",1.5279,0.907927870261,2.9151726205681303
"COC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(C(=O)c2cccs2)C2CC2)c1C
",3.35564,0.609415652438,3.0997147581852182
"O=C(Nc1nccs1)[C@H]1CCCN(c2cc(-n3cccn3)ncn2)C1
",1.9739,0.7738123721529999,2.995375928717623
"CNC(=O)c1ccc(CN(C)C(=O)c2ccncc2F)cc1
",1.8525,0.943380798771,2.0126681238954567
"CCCO[C@H]1CCCN(C(=O)COCc2ccccc2)CC1
",3.0109,0.768852664874,2.404582197336884
"Cc1ccc(CN(C)C(=O)CN2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc1
",2.82302,0.733543616901,2.083966340430498
"Cc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
",2.77802,0.4718248968600001,2.00274956393584
"Nc1nc(NCc2nnc(-c3ccccc3)s2)cc(-n2cccn2)n1
",2.3751,0.569099108205,2.5768924004178064
"O=C(N[C@@H]1CCCC[C@H]1OC1CCCC1)N1CCC2(C1)OCCO2
",2.4152,0.858506918361,4.019196940490882
"CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCCOCCOCCOCCO2
",4.1026,0.652493885924,3.1052419558343027
"Cc1cc(C)n(CC[C@@H]2CCC[C@@]2(CO)[NH2+]C2CC2)n1
",1.14704,0.830322977962,4.516809510717564
"COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(C)cc32)cc1OC
",2.42492,0.816033264137,2.671841263617741
"O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2)c1c(F)cccc1F
",3.4233,0.831248442503,3.0221691137290403
"COc1cc(C(=O)Nc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
",3.474,0.540388602233,2.0205740933195
"Cc1ccc(OCc2nc(C)cs2)c(S(=O)(=O)N(C)C)c1
",2.58924,0.845030352693,2.214901110310711
"Nc1ccccc1N/C=C1\C(=O)N=C([S-])N(CCC2=CCCCC2)C1=O
",2.7268,0.272566175464,3.2278502794844504
"COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1
",2.2225,0.850173583986,2.8443165025478017
"CN1C(=O)/C(=C(\SC2=N[C@@H]3[NH+]=c4ccccc4=C3N=N2)C(=O)[O-])c2ccccc21
",-1.4727,0.653348396222,4.699682542950315
"CCCC(=O)Nc1cccc(NC(=O)N2CCC[C@H](C)[C@H]2CO)c1
",3.0499,0.765542521617,2.9340877215467493
"CC(=O)N[C@@H]1CCCN(C(=O)NCC2(Sc3ccccc3)CCCC2)C1
",3.4016,0.812563392881,3.1373830219214804
"O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2C=C(c3ccccn3)N=N2)CC1
",2.8238,0.77320627852,3.1878152451878377
"CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
",2.60624,0.637118077095,2.5830743078897136
"CC(C)c1cc(C(=O)OC[C@@H]2CCC[NH+]2Cc2ccco2)n[nH]1
",1.5304,0.7998783976,4.575454517270988
"O=C(Nc1ccccc1-n1ccnn1)c1nnn[n-]1
",-0.3382,0.7051620927240001,3.5008956468212205
"C#CCN(Cc1csc(-c2ccc(C)cc2)n1)[C@@H]1CCS(=O)(=O)C1
",2.7408200000000003,0.765566637493,3.1026668703844904
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)O[C@H](C)c1nccs1
",2.91132,0.647812198561,3.298552329074024
"Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(C)o2)s1
",1.85554,0.929979745085,2.5039095544981045
"O=C1/C(=C\c2ccc3nccnc3c2)CC/C1=C\c1ccc2nccnc2c1
",4.4029,0.47208508487,2.673891882012061
"CC[C@@H](C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O
",2.5575,0.843122083031,3.2407167790564038
"Cc1cccc2c1N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c1)CCC2
",4.03932,0.665023417916,3.182793419439641
"CC(C)C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@@H](C)c1ccccc1
",2.083,0.6754931313089999,3.749814590564444
"Cc1ccc(F)c(S(=O)(=O)NC[C@H](C)N2CC[NH+](C)CC2)c1
",-0.36878,0.802981528157,3.8544833511830383
"C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C\c2ccc3c(c2)OCO3)C1=O
",2.8178,0.6085906044730001,3.076279249476231
"C[C@@H]1OCC[C@H]1C(=O)Nc1nc(-c2nccn2C)cs1
",1.9071,0.943578851063,3.5090221480802013
"Cc1cc(C)c(NC(=O)CSCCCN2C(=O)c3ccccc3C2=O)c(Cl)c1
",4.31484,0.516628305436,2.2398400890413597
"C[C@@]1(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)CCCc2ccccc21
",3.4817,0.636195971227,3.2457820186687965
"O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
",2.0024,0.5542387868249999,2.3803683668025397
"COC(=O)N1CCC[C@@H](NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)C1
",2.3411,0.823002862034,3.3655615220807653
"COc1ccc(OC)c(CCC(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1
",3.8181,0.680521846013,2.2833737259697884
"CCCCC(=O)c1ccc(OCCC)cc1
",3.8483,0.631716962596,1.5723669368867927
"CSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC[C@@H]2C2CC2)c1
",2.5677,0.482728998693,3.0176998202877052
"CCC[NH+]1CCCC[C@@H]1C(=O)N1CCC[C@H](C(=O)NC)C1
",-0.1816,0.780548192681,4.5154927870427235
"O=C(C[NH+]1CCN(CC(F)(F)F)CC1)Nc1cccnc1Cl
",0.4363,0.800374320329,3.657082751890414
"CCc1ccc(N2C[C@@H](C(=O)NCC3(O)CCSCC3)CC2=O)cc1
",1.9762,0.844808373935,3.002143256175092
"CCOC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1
",1.0981,0.429027873608,2.887816749953979
"CN(C)c1ccccc1NC(=O)CCCNC(=O)c1ccccc1
",2.9013,0.76320736633,1.7641502248044991
"N#Cc1ccsc1NC(=O)Cn1cc(-c2ccccc2)cn1
",3.12198,0.794147225839,2.212154847571373
"C[C@@H](Cc1cccs1)NC(=O)N1CCN(CC(=O)N2CCCC2)CC1
",1.6287,0.87136859181,2.6420023840190776
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)NCC1(SC)CCOCC1
",3.0375,0.7261069252660001,4.614350833940622
"CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc4C3)CC2)cc1
",2.8942,0.744991772891,2.6485807235670524
"C[NH+]1CCCN(C(=O)c2cc3cc(Cl)ccc3oc2=O)CC1
",0.807,0.8036232575740001,3.7019383387760896
"C[C@H](Cc1cccs1)NC(=O)N(C)Cc1ccccc1Cl
",4.1741,0.8455078451729999,2.5606864566709544
"O=C(COc1ccccc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
",3.6773,0.666125030995,2.0502655218523227
"O=C(NCCc1ccc(N2CCCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",4.0271,0.71588644157,1.9992059111304297
"COC(=O)[C@H]1C[NH+](CCCc2ccccc2)C[C@H]1C
",0.943,0.8125890414229999,4.216367905876053
"C[C@H](C[NH+]1CCN(c2ccccc2)CC1)Nc1cc(-n2ccnc2)ncn1
",0.8678,0.690102679113,3.9197474942958417
"C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)C(C#N)=C3Nc4ccccc4N3)c2C1
",4.3582800000000015,0.33938608218500005,3.203561606196022
"CS[C@H]1CC[C@@H](N(C)C(=O)Nc2cccc(C[NH+](C)C)c2)C1
",2.0789,0.874475155651,4.163668045310579
"CC(C)n1c(CNC(=O)c2cccnc2Nc2ccccc2F)n[nH]c1=S
",3.72929,0.546015811881,2.5210097675060386
"O=C(COc1ccc(Cl)cc1)NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1
",4.0167,0.645963059029,2.666355904528496
"CC[C@H](C)C[NH2+][C@@H](C)c1ccc(NC(=O)NC2CC2)cc1
",2.641,0.70775027765,3.639136710521464
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)N[C@H]1CCN(C(C)C)C1=O
",3.51652,0.836936567333,3.090210945439294
"C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC(C)(C)C2)c1
",3.1218,0.817071579807,2.7118646749889774
"COc1ccc(F)cc1NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1
",2.9499,0.8539067547849999,2.3852455443746354
"CC(C)c1ccc(OCC(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)cc1
",3.6684,0.8340406442630001,1.9034613421180493
"CCS(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
",2.357,0.7207591313349999,2.8030144918507496
"Cc1cc2ncn(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)c2cc1C
",1.53754,0.763447191365,2.3009412063568817
"CN(C)C(=O)CC1CCN(C(=O)C(C)(C)c2ccccc2F)CC1
",2.8202,0.843759621708,2.374310910498893
"O=C(NCc1ccc(F)cc1)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2F)no1
",4.2006,0.682028543439,2.729044544803884
"CCc1csc(NC(=O)N2CCN([C@H](C)C(F)(F)F)CC2)n1
",2.8058,0.917398346342,3.0356010434907317
"CCn1c(CC2CC[NH+](Cc3nc4ccccc4nc3C)CC2)n[nH]c1=O
",0.8805200000000001,0.71231039871,3.6292803997078438
"COC[C@H](C)NC(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1
",2.1299,0.796720539971,2.758190406536865
"CC(C)(C)OC(=O)N1CC[C@H](C[S@@](=O)c2ccccc2Br)C1
",3.8137,0.7669001715710001,3.345652786798597
"CCC[NH+]1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC)cc1OC)C2=O
",0.0216,0.571281897727,3.7189081633807546
"CC(C)[C@@H](O)c1ccn(C[C@@H](C)O)c1
",1.5583,0.7760925303239999,3.7140281026220654
"CCOC(=O)c1ccc2nc(C)cc(NC(=O)c3ccc(OC)cc3)c2c1
",3.98082,0.6688804949130001,1.8976103747934852
"C=CCOc1c(Br)cc(Br)cc1C#N
",3.64808,0.7763999090420001,2.6157352415625823
"CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCOCCO)CO1
",3.13979,0.624940160429,2.8488891560032954
"COC(=O)c1ccc(C(=O)N2c3ccccc3[C@@H](C(N)=O)C[C@@H]2C)cc1
",2.4811,0.858757802093,2.8716819959985784
"CC[NH+]1CC[C@@H](NCCn2cnnc2C2CC2)[C@H](C)C1
",0.0583,0.794747840668,4.860343799578333
"O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C1CC1
",0.06,0.538517796725,2.9482270344960604
"C[C@@H]1C[C@H]1NC(=O)NCCCc1cnn(C)c1
",1.0603,0.761172826724,3.044192574463853
"Cc1cc(C(=O)[O-])nc(N2CCN(c3ccccc3Cl)CC2)n1
",1.12852,0.850020771007,2.500104033328864
"O=C(NCCc1c(F)cccc1F)N1CCN(C(=O)c2ccco2)CC1
",2.2679,0.908181933744,2.188516807550979
"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
",3.9643,0.769007501628,2.7041223897596063
"Cc1nn(C)c2ncc(NC(=O)NCCCc3ccc(N(C)C)cc3)cc12
",3.09702,0.649316420096,2.2741146258056344
"COc1cc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c2C)cc1Cl
",5.03991,0.574163770458,3.0331456607827354
"CN1CCN(C(=O)c2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)CC1
",2.591,0.8204179079170001,2.1082162911216957
"O=C(Nc1cccc(Br)c1)C1CCN(c2nc3ccccc3s2)CC1
",4.9139,0.631518720057,1.9911722056181576
"N#CCc1ccc(NC(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
",2.88168,0.9002771409729999,2.012763124675184
"Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3c(s2)CCCC3)cc1
",2.84072,0.8835735808859999,2.2122467552223544
"COc1cc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1O
",2.9482,0.565731271556,2.8985057697178864
"[NH3+][C@@H](Cc1ccccc1Br)[C@H]1CCOC2(CCCCC2)C1
",3.7316,0.858035336168,4.2546570793492435
"[S-]c1nnc(-c2[nH]nc3c2CCC3)n1/N=C/c1c(Cl)cccc1Cl
",3.2517,0.55201730103,3.5814167504783128
"CN(Cc1ccccc1F)C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
",4.0882,0.800040514128,3.0175911806076527
"Cc1cc(NC(=O)C(=O)NCCCSc2ccccc2)n(C)n1
",1.96562,0.484272137603,2.2464659268199867
"COCCOc1ncccc1C(=O)Nc1nc2c(cc1C#N)CCC2
",2.11448,0.8135081351710001,2.533732005407412
"N#Cc1ccc(Cl)c(NC(=O)C(=O)N2CCC[C@@H](CCC(N)=O)C2)c1
",1.65428,0.798398025189,2.8306405947214195
"Cc1cc(C)c(NC(=O)C2(c3cc(-c4cccs4)on3)CC2)c(C)c1
",4.99866,0.6888137207170001,2.6952991482645547
"Cc1ccc(S(=O)(=O)C(=CNc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
",5.11544,0.529141844533,2.353022132830869
"C[C@H](O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2Oc2ccccc2)C1
",2.0931,0.746616307177,3.9441919389946873
"CC(C)COC1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)CC1
",2.7412,0.7356202062880001,2.7004963654247116
"COC(=O)[C@]1(NC(C)C)CC[C@@H](Sc2cccc(Cl)c2)C1
",3.8944,0.805244477197,3.568082068611649
"CC(C)n1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc2c1=O
",4.9708,0.314911427608,2.230384472833165
"COc1ccc2c(c1)C[C@H]([NH2+]CCOc1cccc(NC(C)=O)c1)CC2
",2.1533,0.75086110647,3.3585817911522504
"O=C(Nc1cccc(CS(=O)(=O)C2CCCCC2)c1)[C@H]1CCCN1C(=O)C1CCCC1
",4.0538,0.688318937296,2.811080413242585
"O=C(c1ccc(Cl)cc1)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F
",3.983,0.794392759788,3.3385293664689915
"C[C@H](NC(=O)[C@@H](C)N1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1
",3.4649,0.8727296615860001,2.9700356313023786
"COc1cc(OC)cc(C(=O)NC2CC[NH+](C3CC3)CC2)c1
",0.6433,0.8547277426980001,3.3263444489981713
"Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1CCO[C@H]2CCCC[C@H]21
",1.72532,0.726998075036,3.076082776065247
"Cc1cc(C)n(CC(=O)OCC(=O)c2ccc3c(c2)CCC3)n1
",2.41474,0.628242621227,2.2066358676483913
"Cc1ccc(-c2cc(C(=O)NNC(=O)CC(C)C)c3ccccc3n2)cc1
",4.01732,0.665071249691,1.985201872769196
"CN(c1ccccc1F)c1cc2c(cc1Cl)C(=O)C(=O)N2
",3.3818,0.848520736701,2.5180653710953003
"Cc1ccc(-c2csc(NC(=O)c3ccc(COc4ccccc4C#N)o3)n2)s1
",5.476,0.432512608234,2.4554819544882585
"COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21
",2.0883,0.564183107582,2.653177313189373
"Cc1ccc(/C=C/C(=O)O[C@@H]2CC[C@H](S(C)(=O)=O)C2)o1
",2.11012,0.630962950943,3.458836134094187
"Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1
",2.90214,0.563168165586,2.2287710463128505
"COC(=O)CCN(Cc1ccncc1)C(=O)c1ccc(=O)n(C)c1
",0.9858,0.748732335019,2.3012497959532787
"Cn1nccc1NC(=O)c1c[nH]c2nccc(Cl)c12
",2.2021,0.7548879302699999,2.661366892242466
"O=C(N/N=C\C=C\c1ccco1)c1ccc(I)cc1
",3.3132,0.503838995153,2.426599992475566
"CC(C)(C)[NH2+]Cc1ccn(Cc2cc(F)cc(Br)c2)n1
",2.6949,0.907760928285,3.3164355156711576
"COc1c(C(=O)[O-])cccc1-c1ccc2ccccc2c1
",2.8789,0.733519431265,2.2090036204321706
"Fc1ccc(N2CCN(c3cc(CNCc4cccnc4)cc[nH+]3)CC2)cc1
",2.6512,0.713792003903,2.9176559227905603
"COC[C@@H](O)CN1CCO[C@H](c2nc(C)n[nH]2)C1
",-0.5062800000000001,0.7675385552230001,3.773098249268912
"CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
",2.7188,0.823393292789,2.0349870221298207
"CCOC(=O)[C@@]1(C/C=C(/C)Cl)CCCC1=O
",2.8216,0.560460946105,3.493378916571805
"CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)Nc2cccnc2)O1
",0.8389,0.8747064551270001,3.1676122938510494
"Cc1ccnc(-n2c(C)nc3c(C(=O)[O-])cccc32)c1
",1.40084,0.709986095511,2.775764696490338
"COc1ccc(C(=O)C2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)cc1
",3.4118,0.8453620869249999,2.1399002248044976
"CC[C@@H](C(=O)Nc1ccc(Br)cc1)n1c(N)nnc1SC
",2.9345,0.783685942103,2.8108098213250035
"C[NH+](C)Cc1ccccc1CNC(=O)N1CCC[C@@H]1c1cccc(F)c1
",2.5169,0.8474703033059999,3.291251063501523
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](c1ccccc1)C(C)C
",3.39772,0.45358386211,2.6081683258966737
"CCn1c(-c2ccccc2C)nnc1S(=O)(=O)Cc1noc(C)n1
",1.93874,0.698348767955,2.6103951461254944
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1
",3.5619400000000003,0.563329505656,2.117245487789164
"CCC(=O)N[C@H]1CCC[NH+](Cc2c(C)nn(Cc3ccccc3Cl)c2C)C1
",2.27514,0.7974527944230001,4.022171788210995
"Cc1ccccc1O[C@@H](C)C(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
",3.78424,0.5021275420260001,2.3822678902383725
"c1ccc2c(C[NH+]3CC[C@H](Oc4cc[nH+]cc4)C3)coc2c1
",1.4831,0.799942186665,5.1003968427426525
"COc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
",3.5305,0.801508622271,2.284438749356569
"CC[NH+](CC)Cc1cccc(NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)c1
",3.15522,0.708496030551,3.4106421100972284
"CCN(Cc1ccccc1)C(=O)[C@H](C)[S@@](=O)c1nncn1C(C)C
",2.4038,0.770626339289,3.518766429406053
"COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",2.665,0.738782603469,1.9579247505810569
"CCOc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(C)cc3)c2=O)cc1
",2.48522,0.7257164069859999,2.031719484105228
"O=c1sc2ccccc2n1Cc1coc(-c2ccc(F)c(F)c2)n1
",4.0445,0.542922791091,2.3832769511472094
"COc1cc(NC(=O)Nc2nn(-c3ccccc3Cl)cc2C)cc(OC)c1
",4.49532,0.647104895899,2.310719484105228
"CCOc1ccccc1OC(=O)c1ccc(Cn2nc(C)cc2C)cc1
",4.16614,0.475356821334,1.9214151443493144
"CSc1ncc(CN2CC[NH+](CC3CCCCC3)[C@H](CCO)C2)cn1
",1.2303,0.569003695911,4.3579019513522335
"O=c1[nH]c([O-])ncc1-n1ccnc1[C@H]1CCOC1
",-0.4669,0.80372077885,3.9735619880355335
"Clc1ccc2ccc(Br)cc2n1
",3.6507,0.625701550423,1.9339225568829512
"C=C(C)CSc1nc(C(C)(C)C)n[nH]1
",2.7704,0.613643795686,3.076413226024779
"COc1ccc(C(C)(C)C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1
",3.32342,0.8706655638680001,2.087112774638181
"CC1(C)C(C[NH2+]C[C@@H]2CCC[C@H]2[NH3+])C1(C)C
",0.6426,0.7195629139759999,5.379798784081052
"CC1=CC(C)(C)N2C(=O)/C(=N\c3ccccc3)c3c(C)ccc1c32
",4.65792,0.719621262808,2.8229170749429446
"NC(=O)[C@@H]1CCC[NH+](CCCNc2ccc([N+](=O)[O-])cc2)C1
",0.177,0.389254772913,4.107931198709268
"Cc1cccc(NC(=O)c2ccc(C[NH+](C)[C@H](C)c3ccon3)cc2)c1C#N
",2.8829,0.6884309106470001,3.912234247886968
"Cc1[nH+]ccn1CCCCNc1nccn(C)c1=O
",0.5966199999999999,0.789706495145,3.5075797127552866
"Cc1nc2ccc(I)cc2c(=O)n1-c1cccc2ccccc12
",4.4519199999999985,0.4145782476780001,2.103649563183623
"Cn1cnnc1CS(=O)(=O)CCCC1CCCC1
",1.7003,0.795915932145,2.663780131874267
"CC[C@H](NC(=O)NC[C@](C)(O)c1ccc(C)o1)c1c(C)nn(C)c1C
",2.59636,0.7460250808810001,3.693767232952661
"Cc1ccc(CNC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)s1
",3.40952,0.8443332640539999,1.9829284013229491
"CCCN(C)C(=O)NC[C@H](C)c1nc(-c2ccccc2)no1
",2.8915,0.8831225004180001,2.730722209743833
"Cn1cc([C@H]2NC(=O)c3cccnc3N2)c(-c2cccs2)n1
",2.3977,0.762377719077,3.3291028704138075
"COc1ccc(F)c(NC(=O)CCn2c(=O)oc3ccccc32)c1
",2.7710000000000004,0.7760679516750001,2.001599546071466
"NC(=O)C1(C(=O)N2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)CC1
",0.175,0.7341670835140001,3.2826748440969866
"CO[C@@H]1CCCN(CN2C(=O)C(=O)c3c(Cl)cccc32)C1
",1.9376,0.805409111714,2.8658697682746053
"CC1=C[C@H]([C@@H]2NN[C@H](SCC(=O)Nc3ccc(F)c(F)c3)N2N)N=N1
",1.2679,0.589269905632,4.5195200153779975
"C[C@]1(C(=O)c2ccccc2N)[C@@H](C(=O)N2CCOCC2)[C@H]1C(=O)[O-]
",-0.6875,0.602455705043,3.828103281493071
"Cc1ccccc1CNC(=O)N(Cc1ccc(C#N)cc1)C(C)C
",3.9869,0.873429156058,2.0581939980198705
"O=C(N1CC[C@@H]2OCCC[C@H]2C1)C1(c2ccc(F)cc2F)CCCC1
",3.8041,0.787894993962,3.358713358096176
"Cc1ncccc1OCC[NH2+][C@H](C)[C@@H]1CCCO1
",0.8997200000000001,0.775800832703,4.091524441402571
"CC1CCN(C(=O)C(=O)Nc2cccnc2N2CCOCC2)CC1
",1.1152,0.8322066199339999,2.293278957836172
"Cc1nnc(N2CCCN(c3ncccc3C#N)CC2)s1
",1.8299,0.848271872402,2.4172355498142637
"Cn1c(=O)c(C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc21
",3.2046,0.762593422745,2.087170968618116
"COc1ccc(S(=O)(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1
",2.2108,0.6817916247050001,2.1425617971559685
"Cc1ccc(C)c(OCC(=O)NC[C@@H](O)c2ccc(Cl)cc2)c1
",3.1854400000000003,0.84078353292,2.3102058246624235
"CCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c1
",3.88614,0.783452220263,2.2212131699722573
"CN(CCS(C)(=O)=O)C(=O)c1cccnc1N
",-0.2196,0.83131759977,2.35314350491748
"CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)CC1
",3.21412,0.6089556242499999,2.0909367163930206
"Cc1ccc(CS(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.60302,0.918007947378,3.78455630984687
"C[C@@H]1CCN(C(=O)c2ccccc2[N+](=O)[O-])C[C@@H]1O
",1.4377,0.653314903558,2.8444218642606174
"NNOC(=O)CCN1CC(=O)N2CCCC[C@H]2C1=O
",-1.4787,0.504738335906,3.1645845253292166
"Cc1csc(NC(=O)CSc2cc(-c3ccccc3)ncn2)n1
",3.63932,0.551416466096,2.2071519428934656
"Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1
",1.70774,0.46626174305,3.163598706888198
"CCOC(=O)c1sc2ncnc(Cl)c2c1C
",2.82982,0.608240870277,2.28926106276092
"C[C@H](NC(=O)C1CC=CC1)c1ccccc1[N-]S(C)(=O)=O
",2.7948,0.844402768449,3.7247753385663818
"CCN(Cc1ccccc1C)C(=O)CSc1nncs1
",2.98732,0.7619914616779999,2.3108898844602628
"COC(=O)[C@H](C)[C@H](C)SCCO
",0.9095,0.667555987594,3.609794812359629
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(Cl)cc1
",4.5769,0.706118886857,2.1497439016652287
"COc1cccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)c1
",2.9216,0.588853898471,2.2595433707449017
"Cc1cnn(CCC(=O)Nc2ccc(OCC(F)(F)F)c(C)c2)c1
",3.46984,0.856236974609,2.2647747620319763
"COc1cc(NCc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc(OC)c1
",4.1944,0.601765862242,2.6252176687739723
"NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
",1.8794,0.920176289288,2.4652804047723347
"C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1nnc2ccccc2c1=O
",1.196,0.881466300245,2.904320752462372
"Cc1noc(C)c1S(=O)(=O)N1CCN(C[C@H](O)c2cccc(F)c2)CC1
",1.47044,0.849789971461,2.7492921757676343
"CC(=O)Nc1ccccc1C[NH+]1CCC[C@H](c2nc(C(C)C)cs2)C1
",3.1874,0.849613561256,4.167877848887075
"Cc1cc(F)ccc1CCNC(=O)CN1C(=O)CNC1=O
",0.34462,0.786027248554,2.247554495763735
"CC(C)C(=O)N[C@@H]1CCCN(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)C1
",3.408,0.830156482032,3.2083284599520434
"COC(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2C)cs1
",3.46442,0.8741568335700001,2.082924870427614
"Cc1csc2nc(CSCc3ccccc3Cl)cc(=O)n12
",4.15122,0.689723277335,2.4444297742783228
"O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)c1cccs1
",3.7539,0.857412977998,2.3614418127215
"O=S(=O)(CCOc1ccccc1)Nc1nc2ccccc2[nH]1
",2.3836,0.731279620221,2.086963982186756
"c1ccn2c([C@@H]3CCCN(c4nc[nH+]c5c4CC[NH2+]CC5)C3)nnc2c1
",-0.0156,0.724664847807,4.646012442039824
"C[C@@H]1Cc2ccccc2N1C(=O)NCCNS(C)(=O)=O
",0.6964,0.816977054698,2.6963883768003063
"Oc1ccccc1/C=[NH+]/CCCC/[NH+]=C/c1ccccc1O
",-0.4228,0.429755406505,4.015562299494449
"COc1cc(OC)c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl
",2.7174400000000003,0.616937640564,2.2327081822156782
"COCCC(=O)N1CCC[C@H]1[C@H]1CCC[NH+]1C
",-0.309,0.758333769824,4.595884262140812
"CC(=O)Nc1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1
",4.0611,0.719341247266,2.163275643309815
"COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(S[C@H](C)C(=O)N3CCNC3=O)nc2c1
",3.2629,0.506469885657,3.7701340440845263
"C[C@@H]1CCC[C@H](n2ccc3c(cnc4ccnn43)c2=O)[C@@H]1C
",3.0414,0.685477959331,3.64202400451998
"COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C[C@H](C)OCC1(C)C
",2.4313,0.624698444965,2.99077059668876
"C[C@H](NC(=O)N1CC[C@H]([N+]2=CCCC2)C1)c1nnc2ccccn12
",1.4513,0.876709884484,4.0537815742611985
"COc1cc(NC(=O)c2scnc2C2CC2)ccc1Br
",4.0439,0.869734928376,2.4502342019848453
"C[C@H]1OCC[C@@H]1C(=O)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1
",3.6944,0.8861136765279999,3.544244862071608
"CCC1(CC)[C@@H](OC(=O)c2cnc([C@@H]3CCCO3)s2)C[C@H]1OC
",3.7451,0.717561343696,4.2140214177711295
"COc1ccc(/C=C2\NC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1
",1.9905,0.663648284107,2.187790820024992
"Cc1noc(C)c1CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
",2.97084,0.827309870221,2.210058708704114
"COC[C@H](C)NC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1
",1.6087,0.826615768177,2.362116453360649
"O=C(Nc1ccc(CC[NH+]2CCCC2)cc1)c1occc1Br
",2.5156,0.855475695655,3.506852443725218
"COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)ccc1F
",5.18462,0.435272860744,2.6180417326968524
"CCOc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OC
",3.1833,0.612693065342,1.7713946868832444
"CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
",2.7258,0.804105355074,2.34216085900948
"O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1F)C1c3ccccc3C2(Cl)c2ccccc21
",4.5728,0.42112822236,3.9310381458978254
"C[C@H]1CCCN(c2ccc(C(=O)NC3=NCCS3)cc2[N+](=O)[O-])C1
",2.6637,0.667512931509,2.9289566893890147
"C[NH2+][C@@H]1CCC[C@@H]1CCN1CC[NH+](C2CCCC2)CC1
",-0.1185,0.743969929844,5.379898028132351
"C[C@@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1
",2.8902,0.694597180569,3.5014085003687634
"CNC(=O)c1ccc(-c2ccc(CNC(=O)c3c(C(C)C)noc3C)cc2)nc1C
",3.76644,0.630342494061,2.4513581847307755
"O=S(=O)(Oc1ccccc1)c1cccc2cccnc12
",3.0025,0.686878545074,1.8935261402190235
"C[NH2+]CCN1C[C@@H](C)CS1(=O)=O
",-1.5389,0.625689270213,5.008143670788735
"Cc1ccccc1C(=O)NNC(=O)Cc1ccc(F)cc1
",2.13782,0.8523800484440001,1.6624519646303462
"O=C(N/N=C\CCc1ccccc1)c1ccco1
",2.628,0.644848952182,2.0937170225086064
"O=C(N[C@@H](CO)c1ccccc1F)[C@H]1C[C@@H]1c1ccccc1F
",2.9181,0.8829867669410001,3.0869423645166933
"CCCC[C@@H]([NH2+]C)c1c(F)cccc1F
",2.3893,0.775080425232,3.630810673775809
"CC(C)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)Cc1ccc[nH]1
",1.6194,0.875985234697,3.543490821927299
"CC(C)[C@@H]([NH3+])c1n[nH]c(-c2cccc(O)c2)n1
",1.1163,0.751254170429,3.6165074596338913
"CCOc1ccc(NC(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)cn3)C2)cc1C
",3.97974,0.77283492115,2.5879845027595323
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)NC[C@H](O)c1ccccc1F
",1.8649,0.723790913161,3.0582394151185013
"CON(C)CC(=O)NC(=O)Nc1ccc(C)cc1
",1.13632,0.7971753236839999,2.208398471517817
"CCn1cc(C(=O)C(=O)Nc2ccc([S@](=O)C(F)(F)F)cc2)cn1
",2.3518,0.6570102273899999,3.174393863075058
"O=C(N[C@H]1CCCc2occc21)c1ccc(-c2ccccc2)[nH]c1=O
",3.4423,0.754086065357,2.8560065726386767
"COc1ccccc1Cn1c([C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21
",4.6518,0.413789985296,2.6357702142972936
"CCn1cc(NC(=O)C(=O)N2C[C@@H]3CCCC[C@H]3C2)ccc1=O
",1.4553,0.847846396656,3.175097249922953
"CCc1onc(C)c1NC(=O)c1cc(N2CCNC2=O)c(F)cc1F
",2.6055200000000003,0.8847425546690001,2.8214184602569112
"CCOc1ccc(C(=O)N2CCNC(=O)C2)cc1
",0.6573,0.869816632367,1.8719104486163476
"O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(Cl)c(Cl)c1
",3.8059,0.832256958626,2.7084587255881107
"COc1ccc(CNC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)c(OC)c1
",1.6984,0.659471928089,2.440676042929937
"N#Cc1csc(C(=O)Nc2ccc(N3CCNC3=O)cc2)c1
",2.40168,0.912556516099,2.4212574231208226
"O=C(CNc1cc(C(F)(F)F)ccc1-n1cccn1)N1CCCCC1
",3.3155,0.902116450822,2.325225667379243
"COc1ccc(CNC(=O)CCSc2ccc(F)cc2)cc1
",3.6329,0.7714575956890001,1.7357431374065369
"C[NH+](C)C1(CNC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)CCCCC1
",0.5986,0.7869278140829999,3.7003563111895135
"CN(C)c1ccc(NC(=O)c2cccs2)cc1
",3.0664,0.891674324098,1.7187406203020963
"Cc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc4c(c3)OCO4)n2)cc1
",1.92152,0.65398014824,2.635328657784962
"CCN1CC(=O)Nc2cc(C(=O)OC[C@H]3C[C@@H]3C)ccc21
",2.2778,0.865226317645,3.233422917418016
"Cc1occc1C(=O)N[C@@H](C)CC(=O)[O-]
",-0.15367999999999998,0.772381990159,3.237101958954045
"O=C(N[C@H]1CCSc2ccc(F)cc21)N1CC[NH+](CC2CC2)CC1
",1.6827,0.877400945297,4.11761346688262
"COC(=O)C[C@@H](C)[S@@](=O)Cc1ncoc1C(C)C
",1.9983,0.7451877126500001,4.014003509449909
"CSc1ccc(NC(=O)c2ccc(C)[nH]c2=O)cc1
",2.65752,0.842681544383,2.028567956586926
"O=C(CNc1ccccc1N1CCCCC1)Nc1cc(Cl)ccc1-n1cncn1
",3.9616,0.620784866708,2.2543125233311803
"[NH3+][C@@H]1CC[C@@H](Nc2c(Cl)cc(Cl)cc2Cl)C1
",3.2217,0.844481652709,3.8114768560091234
"CN(Cc1ccsc1)C(=O)CNC(=O)c1ccc(F)cc1F
",2.4147,0.918211491396,2.147901919607941
"C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccn1
",1.5659999999999998,0.788963072001,2.8016750554316534
"Cc1n[nH]c(SCCC(=O)N(C)[C@H](C)Cc2ccsc2)n1
",2.74642,0.791396080973,3.5002700290307978
"CCc1nc(CNC[C@H](O)c2cccc(C(F)(F)F)c2)cs1
",3.5475,0.831121542168,2.7758279413469733
"COc1ccc(-n2nc(C(=O)N(C)c3nccs3)cc2C)cc1
",2.92242,0.7322403354970001,2.3882974061099294
"CCOC(=O)C[C@@H](NC(=O)c1ccc[n+]([O-])c1)c1ccc(F)cc1
",1.8834,0.500489684213,2.771246322670571
"CC(C)C[C@@H]1C(=O)NC(=O)C[C@H]1c1cncn1C(C)C
",2.2564,0.8604338236939999,3.7984862506443036
"Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1
",1.0878,0.7918738686169999,3.358017591064097
"Cc1nc([C@H](NC(=O)C2=CCCC2)c2ccc(Cl)cc2)no1
",3.34732,0.921214307807,3.1031231314028185
"CC1=Nc2nc(SCc3ccccc3)nn2[C@H](c2ccc(O)cc2)[C@H]1C(N)=O
",3.0729,0.640308173352,3.3197050511975803
"CCn1c(C[NH+](C)[C@@H](C)Cc2ccsc2)nc2ccccc21
",2.7636,0.738297548787,3.908996742842554
"Cc1cncc(C(=O)NCCc2cccc(C(=O)N(C)C)c2)c1
",2.06432,0.923282254184,2.0015465037430644
"CCNC(=O)c1cccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1
",4.414,0.674261965218,1.904086687681659
"CCc1ccccc1NC(=O)Nc1nc[nH]n1
",2.0111,0.758968670324,2.6100110088421253
"Cc1cc(C)c2nc3c(cc2c1)CN(Cc1cccnc1)/C(=[NH+]/C[C@@H]1CCCO1)S3
",2.97014,0.697846069665,3.8815029777834233
"CC(C)C[NH+](C[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)C(C)C
",1.2203,0.757153262658,5.643509007583388
"O=[N+]([O-])c1cc(C[NH+]2CCC(n3ccnc3)CC2)ccc1Oc1ccc(F)cc1
",3.1427,0.505308212421,3.43159953690584
"C[C@@H]1CN(C(=O)CCC(=O)NC2CCCC2)c2ccccc2O1
",2.6395,0.925628969084,2.6515393473896958
"COCCN(C)C(=O)NCc1cc(F)cc(OC)c1
",1.6221,0.861686923987,2.069034446483096
"Cc1cccc(OC(=O)C(Cl)(C(F)(F)F)C(F)(F)F)c1C
",4.31104,0.334093587842,2.8032984825511833
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)[C@H]1CC=CCC1
",0.3296,0.663874146064,4.15361183988222
"Cc1cc(S(=O)(=O)Nc2ccccc2)c2[nH]c(=O)cc(C)c2c1
",2.94574,0.76849969537,2.1792618883584485
"CCn1c(N2CCC[C@@H](C(=O)NCCOC)C2)nc2ccccc21
",2.0352,0.827496921991,2.598068316380948
"Cc1n[nH]c(C)c1[C@H]1C[NH+]=C(N)N1c1ccccc1Br
",0.74564,0.771134175819,4.061767767409698
"CC(C)C[C@@H](C)N(C)C(=O)CSc1ccc(C(=O)N2CCCC2)cn1
",3.3027,0.685469126784,2.8011884208083764
"CC(C)C(=O)N1CCN(C(=O)CCc2ccsc2)[C@H]2CS(=O)(=O)C[C@H]21
",1.1731,0.7908271127500001,3.4401020704707563
"CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1OC
",2.9169,0.6730116402420001,2.7700072292135336
"CCn1cc(C[C@H]([NH2+]C)[C@@H]2CN3CCC[C@@H]3CO2)cn1
",-0.1295,0.842315819145,4.528639709113444
"C#C[C@@H](NCC)[C@H]1CSCCO1
",0.7297,0.666188953708,4.490595425408818
"C[C@@H](Nc1ccc(CN2CCCC2=O)cc1)c1nc(C(C)(C)C)no1
",3.6626,0.873576732059,2.865321999403694
"COc1ccccc1-n1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2c(C)cc(C)nc21
",2.21794,0.443916921441,2.5211362949836644
"CCc1onc(C)c1NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C
",2.78722,0.866514480097,3.0014343856657977
"CCN(C(=O)COc1ccc(Br)cc1Cl)[C@@H]1CCS(=O)(=O)C1
",2.5169,0.7470250181,2.7641679665676535
"Cc1nc(CCC[NH+]2CCN(Cc3cccc(F)c3)C(=O)C2)cs1
",1.45052,0.866694426599,3.8721291859461657
"CC(C)[NH2+]C[C@H](O)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",-0.0775,0.7517326987109999,4.724208108294658
"Cc1cc(C)c(Cn2ccc([C@H]([NH3+])C3CC3)c2)c(C)c1
",3.15466,0.8720081206370001,3.61540543973737
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)c1c(O)cc(Cl)cc1Cl
",2.732,0.77131994794,2.959173189904149
"CC(=O)c1cccc(N2C(=O)/C(=C3/C(=O)N(C(C)=O)c4ccccc43)SC2=S)c1
",3.5583,0.408519977969,2.5402856907519933
"c1ccc([C@H]2CCC[NH2+]CC2)cc1
",1.5175,0.6742017922840001,3.6940197440051072
"O=C([O-])c1ccccc1C[NH2+]C1CCCC1
",0.0561,0.79950063067,3.7811414519369606
"N#Cc1cccc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2C(F)(F)F)c1
",4.01888,0.546948688319,3.408834317646773
"CCOCc1ccccc1NC(=O)C#Cc1ccccc1
",3.2133,0.8594094699670001,2.184284225728513
"CC[C@H](C)N(C)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
",1.7392,0.8253703919580001,2.7043329537833016
"C[C@@H](c1ccncc1)[C@@H]([NH3+])CCC1CCCCC1
",3.1561,0.840965233707,3.570432429568253
"C[C@H]1CN(c2ccc(CNS(=O)(=O)Cc3ccccc3)c[nH+]2)C[C@H](C)O1
",1.7339,0.8397910772130001,3.8716566321732127
"NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1
",2.4112,0.738832959609,2.629511474814187
"Cc1cnc(S(=O)(=O)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)nc1
",1.91702,0.834263893955,2.8133549318052804
"CC[C@](C)([NH2+]CC(=O)Nc1c(Cl)ccc(C)c1Cl)C(=O)[O-]
",0.72232,0.818252823397,4.060155922120759
"Cc1nc2ccccc2n1CCNC(=O)Cc1ccc(-c2ccccc2)cc1
",4.37062,0.525337965996,1.897076775431893
"Nc1nc2n(n1)[C@H](c1ccccc1Br)C1=C(C[C@@H](c3cccs3)CC1=O)N2
",4.1,0.600958543622,3.8090719594971993
"O=C(NCc1cccc([N+]2=CCCC2)c1)N[C@H]1c2ccccc2C[C@H]1O
",2.6527,0.73978670064,3.7381301741362285
"CC[C@H](CNC(=O)Nc1ccc(C)c(C(N)=O)c1)[NH+]1CCc2ccccc2C1
",1.63522,0.618064294134,3.9243154552871617
"O=S(=O)(CC1CCC1)N1CCCC[C@H]1CN1CCOCC1
",1.3030000000000002,0.775784096997,2.891702075966913
"Fc1cc(F)c(NCc2cc(Cl)cs2)c(F)c1
",4.4309,0.837381553308,2.510267236505042
"CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(CS(C)(=O)=O)cc1
",3.1568,0.819491150987,1.845207904841967
"COc1ccc(N2CCN(C(=O)c3ccnnc3C)CC2)cc1
",1.75602,0.8705435459729999,2.0801069058409656
"N#C[C@@H](C(=O)CCCOc1cccc(Cl)c1Cl)c1ccccn1
",4.4238800000000005,0.664434627371,2.8458627255499973
"CC(C)[NH2+]C/C=C/c1csc([N+](=O)[O-])c1
",1.6413,0.61896294631,3.997756383344255
"C[C@@H](C(=O)N1CCc2ccccc21)[S@](=O)Cc1cccc(F)c1
",3.0522,0.853476424699,3.113053699627093
"Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C
",1.85544,0.6765196283589999,2.6912449466921156
"CC(C)(C)OC(=O)N1CC(CC[NH3+])(N2CCCCC2)C1
",1.0938,0.8549838681499999,3.2157542569299
"CCNc1cc(-c2ccc(Cl)s2)ncn1
",3.2903,0.8780261799079999,2.410939558875473
"CC1(C)CCC[C@H]1[NH2+]C[C@H](O)COCc1ccccc1Cl
",2.3596,0.8123845331309999,4.004314249522497
"[NH3+]Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)o1
",0.7227,0.882799683072,2.6410325233325485
"Fc1cccc([C@@H](CNCc2cc[nH]c2)N2CCOCC2)c1
",2.3169,0.8614569612749999,2.905742404437476
"C[C@@H](Sc1nnnn1C)C(=O)Nc1ccc(N(C)C)cc1
",1.3954,0.8503677381579999,2.5580244101844194
"CCCCOc1ccc(-c2nc(C)c(C(=O)[O-])s2)cc1OC
",2.66952,0.730609052947,2.433629788460401
"Cc1nc2ccccc2n(CC(=O)NCCc2nccs2)c1=O
",1.52032,0.777554489152,2.2497873254213867
"Cc1cc(C(F)(F)F)nc(-n2nc(C)cc2N)n1
",1.88014,0.851707046803,2.6572442721457605
"N#Cc1cccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1
",3.81788,0.7240707682899999,2.0241879879365072
"CC(=O)N(C)c1cccc(NC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c1
",3.9119,0.832919714728,3.1055573626210613
"CC(C)CN(CC(C)C)S(=O)(=O)c1cnc(Cl)c(Cl)c1
",3.6911,0.722442860823,2.3992847303026803
"Clc1cc([C@@H]2CCCS2)ccn1
",3.3031,0.6329209039320001,3.36855012683269
"COc1nccn(-c2ccc(C(C)C)cc2)c1=O
",2.3645,0.8328282567630001,2.1510563490688384
"CC[C@H](CO)N1CCN(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)CC1
",1.96542,0.852097073893,2.7941909803414404
"Cc1noc(C)c1[C@H](C)CC(=O)N1CCC[C@H]1c1ccc(C(C)C)cc1
",5.27214,0.708220113678,3.1699935344601164
"O=C(c1cccc2cn[nH]c12)N(Cc1cccnc1)C[C@@H]1CCCO1
",2.7793,0.7730036549220001,2.859011895453589
"COC(C)(C)[C@@H](O)Cc1ccnc2ccccc12
",2.5632,0.897889254798,2.8491101892189654
"C/C=C(/C)C(=O)NCCC(=O)Nc1ccc(C)cn1
",1.80102,0.799492472692,2.286522908021558
"CCOc1ccc(C2=CCN(C(=O)NCCC3CC[NH+](CC)CC3)CC2)cc1
",2.5889,0.754713140205,3.3545169463720645
"O=C(Cn1ccccc1=O)Nc1ccc(OCC(F)(F)F)nc1
",1.8231,0.915325378178,2.276143859512296
"NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
",4.7236,0.652756646397,1.8261809174437271
"CC[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1
",3.6858,0.896673311217,2.5655744765842208
"c1ccc(CNc2cccc3ccccc23)cc1
",4.4519,0.673864232604,1.4033949131714003
"CCOC(=O)CN(CC(C)C)C(=O)c1cc(C)c(Br)s1
",3.48032,0.7122303287630001,2.5255474354494933
"CC(C)N(Cc1cccnc1)C(=O)[C@@H]1CCCN(c2ncccn2)C1
",2.5252,0.836236170158,2.7843696917113867
"CCOc1ccc(C(=O)N/N=C/c2ccccc2Cl)cc1
",3.5026,0.6633027771100001,1.7554890050475542
"O=Cc1ccc(OS(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1
",2.4552,0.346301157392,2.39430460813867
"O=C([O-])c1cc(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)[O-])ccc1O
",-0.407,0.7453546711300001,3.9905845872010577
"O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCC(c2ccc(O)cc2)CC1
",3.7553,0.8639751527189999,2.6564658455575394
"COCCOc1ccc2c(c1)NC(=O)C[C@@H]2[C@@H]1[NH+]=c2ccccc2=C1C
",0.0908,0.771223429543,4.045089688306271
"CC(C)NC(=O)[C@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21
",3.0686,0.831571846062,2.9084691925975417
"O=C(C[NH+]1CCCCC[C@H]1c1ccccc1)N1CCC2(CC1)OCCO2
",1.5521,0.8987919048209999,4.574096855129723
"COc1cccc([C@H](C)NC(=O)c2ccoc2C)c1
",3.0876200000000003,0.906254951195,2.3267276312798693
"COc1ccc2[nH]c(S[C@@H](C)C(=O)Nc3cc(C)on3)nc2c1
",2.98722,0.690737899313,2.7684286427097606
"Cc1ccc(C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cn1
",3.22286,0.726701941227,2.9063358749093773
"COCC(=O)N1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1
",1.6666,0.878934663361,2.968973288501637
"COc1ccc([C@H](C)NC(=O)Nc2ccnn2C2CCCCC2)cc1F
",4.4187,0.793793806476,2.7238880697385297
"CN(C)c1ccc(C(=O)N2CCCC2)cn1
",1.3836,0.761759452688,1.9417607830406407
"CC(C)(C)C(=O)Nc1ccc(I)cc1C(F)(F)F
",4.2946,0.703318326165,2.279331813951781
"Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(Cl)cc1Cl
",4.1969400000000014,0.665094979154,2.282227203340604
"C[C@H](NC(N)=O)C(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1
",1.4298,0.725686371717,2.9348960504038697
"Cc1nnsc1C(=O)N1CCC(CNC(=O)C(=O)NC(C)(C)C)CC1
",0.7296199999999999,0.77971621603,2.578370240701529
"COc1ccc(C)cc1[C@@H](O)CN1CCN(c2nccs2)CC1
",2.31572,0.911191465752,2.682831655082003
"C[C@@H]1CCCN1C(=O)CCN1C(=O)N[C@@](C)(c2c(F)cccc2F)C1=O
",2.1328,0.834453299069,3.194231183430864
"COc1cc(/C=C(/C#N)[C@@H]2[NH+]=c3ccc(C)cc3=[NH+]2)cc2c1OCO2
",-1.9204,0.6810200887639999,4.468311999403693
"N#Cc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
",4.05368,0.711479677103,2.806429530902124
"CN(CCc1ccccc1)C(=O)c1ccc[n+]([O-])c1
",1.6347,0.621637246934,2.2150233024988757
"Cc1cc(C)cc(/C=C/C[NH3+])c1
",1.55854,0.6894667783600001,3.066326176792453
"Cc1ccc([C@H](NC(=O)CS(=O)(=O)[C@@H](C)C(C)C)C2CC2)cc1
",3.02162,0.822661377553,3.2515472605932416
"CCCc1nnc(NC(=O)c2ccc3c(c2)NC(=O)CO3)s1
",2.0738,0.903846935173,2.3322398407032403
"O=C(Nc1ccccn1)C1CCN(C(=O)NC2CC2)CC1
",1.6041,0.8947429212729999,1.9796951588937064
"CC(C)(C[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1)S(C)(=O)=O
",-0.2712,0.7831048418009999,4.676695955553939
"COCc1cccc(NC(=O)Nc2ccc(C(N)=O)cc2)c1
",2.5759,0.789874770619,1.7176647963927107
"COc1ccc(NCc2csc(COc3ccc(C)cc3)n2)cc1
",4.65122,0.6495663085310001,1.9184437930010088
"CC(C)[NH2+][C@@]1(CO)CC[C@@H](Sc2ccc(C(C)C)cc2)C1
",3.1575,0.835031071611,4.237113898850376
"C[C@@H]1CCCN2C(=[NH2+])[C@@H](c3ccc4c(c3)OCO4)[NH+]=C12
",-1.1614,0.714748039345,4.559849734287098
"Cc1cc(NC(=O)Nc2ccc(N3CCCCC3)cc2)no1
",3.61732,0.8847536211779999,1.9549733571867571
"C#CCNC(=O)N[C@H](C)c1cccc(N2CCCC2)c1
",2.2802,0.82678503618,2.6512990282541167
"Cc1cccnc1CN(C)Cc1nc2c(s1)CCCC2
",3.35732,0.846967515782,2.5110240182031087
"C[C@@H]1CCC[C@@H](NC(=O)CSc2nc(COc3ccc(Cl)cc3)n[nH]2)[C@@H]1C
",4.0701,0.6498931080529999,3.429942493287129
"CCOc1ccccc1N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O
",1.31396,0.742505645616,2.964794887538538
"COc1ccc(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
",3.0816,0.6156735161,2.1891865012985594
"Cc1ccc(F)c([C@@H]2NC(=O)c3c(Cl)cccc3N2)c1
",3.64162,0.819628607119,2.8597089762009062
"CNC(=O)NCC(=O)NCc1ccccc1C[NH+](C)C1CCCCC1
",0.5792,0.593562004914,3.586380742632296
"Cc1cccc(N2CCN(C(=O)c3ccc4sc(N)nc4c3)CC2)n1
",2.54432,0.764775663582,2.241983928484334
"Cn1nc2n(c1=O)CC[NH+](Cc1cnn(-c3ccccc3)n1)C2
",-1.2388,0.6926548916040001,4.266606334134295
"CC(C)c1nnc(C[NH+](Cc2ccc3c(c2)OCO3)C2CCCCC2)o1
",2.8395,0.854252431245,3.9591196049174315
"C[C@@H]([NH2+][C@@H]1CCN(c2ccccc2OC(F)F)C1)c1ccc(F)cn1
",2.7254,0.864994788601,3.948127686373532
"COC(=O)c1cncc(N[C@H]2CC[NH+]3CCC[C@H]23)n1
",-0.5053,0.747779980843,4.910398581866732
"S=C(Nc1cccc(Cl)c1Cl)N(Cc1ccc2c(c1)OCO2)Cc1ccccn1
",5.5163,0.506933245393,2.36408085558716
"COc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
",1.2267,0.602052564978,1.8849621746193892
"CCCCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c(C)c1
",4.01022,0.721098598109,2.5193275342558827
"COc1ccc(N2C(=O)S[C@@H](CC(=O)Nc3nc(CC(=O)[O-])cs3)C2=O)cc1
",1.0413,0.7131470099510001,3.1906242250494774
"Cc1cc(C(=O)NCC(C)C)ccc1[N-]S(=O)(=O)c1ccc(C#N)cc1
",3.6466,0.816245832376,2.9807077126489268
"Cc1cnc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1
",1.81352,0.8065007204629999,3.8858265297665113
"CCS[C@H]1CCCC[C@@H]1NC(=O)Nc1cnn(CC(F)F)c1
",3.334,0.824589456084,3.5711537793544297
"CC(C)c1ccc([C@H](C)CC(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)cc1
",2.7959,0.7221056505940001,3.3558921468447407
"Cc1ccc(S(=O)(=O)[N-]c2c(C#N)cnn2-c2ccc3ccccc3n2)cc1
",3.9947,0.507198540868,3.0272673523549716
"C=CCCS(=O)(=O)[N-]c1ccc2c(c1)CCC(=O)N2CCC
",3.2869,0.711322168383,3.5360355892170214
"Cc1nc(NC(=O)CSCc2ccncc2)sc1-c1nnc([S-])n1C
",2.41972,0.645939155962,3.1145578450607143
"COc1ccc(CNC(=O)c2ccnc(-n3ccnc3)c2)c(OC)c1
",2.2145,0.7475058274690001,2.191639697715104
"O=C(CCn1cccn1)NCc1ccc(NC(=O)C2CC2)cc1
",1.9381,0.824806367797,1.94778382891789
"CC(=O)C1=C(C)C(C(=O)N2CCC(c3nc4ccccc4o3)CC2)=N[C@H]1C
",3.2824,0.822204767299,3.294462838425397
"CC[C@H](C)NC(=O)CN1CCN(C(=O)NCCC(C)C)CC1
",1.2744,0.7526458419,2.4859364281061147
"Cc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@@H]3c2ccc(OCC(N)=O)cc2)cc1
",4.83542,0.417973948724,3.0494959372827197
"Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1
",5.05362,0.272179736855,3.13793220742758
"COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1N(C)C(=O)[C@@H](C)[NH+]1CCCC(C)(C)C1
",-1.7446,0.617875572691,5.461739192574256
"CCCCN1C(=O)CC[C@@H](C(=O)N[C@@H]2C[C@@H]2C)[C@H]1c1ccccc1OC
",3.2996,0.7993927706489999,3.413307187775072
"CCc1cccc2c(C3=N[NH+]=C(NC4CCCC4)SC3)c[nH]c12
",2.15,0.811817447122,3.521563528629942
"CCOC(=O)Cc1csc(NN=Cc2ccc(Br)cc2)n1
",3.4572,0.471644286684,2.2528982358167853
"Cc1nc(-c2cccc(C(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2)cs1
",2.84452,0.92416784304,2.9781494896294127
"CSc1cccc(NC(=O)COc2ccccc2[N+](=O)[O-])c1
",3.3342,0.492560776916,1.888164548253755
"CC(C)(O)CNC(=O)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.3269,0.730250830343,3.2696678349201513
"CCNc1cc[nH+]c(CSc2ncccc2Cl)c1
",3.2732,0.8403142832680001,3.5450245975895487
"COc1ccc(F)cc1NC(=O)N1CCC(n2cc[nH+]c2)CC1
",2.3189,0.944929827719,3.092936276470338
"Cc1nc(CS(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)c2ccccc2C)no1
",1.86714,0.857643009127,3.191286848986474
"O=S(=O)(c1ccccc1)N1CCN(Cc2noc(C3CC3)n2)CC1
",1.4535,0.8218652945370001,2.1472100615151017
"Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1Cl
",3.95112,0.548552383326,1.9633960619013973
"CCOC(=O)CN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S
",2.4595,0.467051007436,2.068377329444008
"O=c1/c(=C/c2cccc(F)c2)sc2nc(-c3ccco3)nn12
",2.0978,0.5707771928350001,2.4234947514175254
"C[C@H](Cc1cccs1)N(C)C(=O)Nc1cc(Cl)ccc1F
",4.6355,0.833488309217,2.678509821325001
"CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)NCc3cccc(Br)c3)ccc21
",4.2078,0.691248891983,2.5216785972942417
"COc1cccc(NC(=O)NCCc2csc(-c3cccc(F)c3)n2)c1
",4.322,0.649987409885,2.0338067202328904
"CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1OCC
",3.9088,0.6679264759319999,3.3368551127073225
"CN(C)C(=O)c1ccccc1OCc1cccs1
",3.0289,0.837036503851,1.8845240232769829
"O=C(C[C@H](O)c1cccc(F)c1)NC[C@H](O)c1ccccc1F
",2.2381,0.765965586216,2.835406462201058
"CSc1cccc(NC(=O)C(=O)N2CCO[C@H](c3ccccc3)C2)c1
",2.9471,0.672275274698,2.661306230172924
"Cc1nn(C)c(C)c1-c1cc(C(=O)N2CC=C(c3ccccc3Cl)CC2)[nH]n1
",4.00994,0.7022617812190001,2.6883993655000538
"CC1CCC(O)(C[NH+]2CCC(OCc3ccccc3F)CC2)CC1
",2.3308,0.866401642701,3.573707051481657
"CC(=O)Nc1cc(NC(=O)c2ccc(Cl)s2)ccc1F
",3.7513,0.880095777133,1.9282201310557736
"CC[C@@H](C)n1c([O-])c([C@@H]2c3[nH]c4ccccc4c3CC[NH+]2CC)c(=O)[nH]c1=O
",0.6128,0.62816990439,4.728898893601972
"Cc1cc(C)cc(NC(=O)C[NH+]2CCN(Cc3nc(-c4ccccc4)cs3)CC2)c1
",2.76614,0.6399182594899999,3.1776183298204206
"COc1cc(NC(=O)c2cccc(F)c2Cl)ccc1N1CCCC1=O
",3.8668,0.869069077585,2.105773433978841
"CC[C@@](C)(C#N)NC(=O)Cc1noc2ccccc12
",2.17878,0.912866189245,2.9952277764177517
"CCCOC(=O)c1cnn([C@H](C)CC)c1C1CC1
",3.2983,0.714937989314,3.0063571154356072
"O=C(CNC(=O)c1cccs1)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1
",3.26,0.4645130549930001,2.7272813472893382
"COCCCNC(=O)N1CC=C(c2c[nH]c3ccc(OC)cc23)CC1
",3.0117,0.784107758553,2.429795466945873
"Cc1cccc2[nH+]c(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc(=O)n12
",2.92042,0.6818031024060001,3.770677313707553
"COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2[NH2+]CCC2=CCCCC2)cc1C
",1.3968200000000002,0.669654195758,4.190904429895805
"O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)C1=NN(c2ccccc2)C(=O)CC1
",3.0125,0.74093121799,2.871528312983294
"CCN(C(=O)CCc1nc2ccccc2n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.9937,0.618730924609,2.7985288821532794
"CCOCC1CCN(C(=O)NCc2cn(C)nc2CC)CC1
",1.9406,0.878494176813,2.56602757554904
"CN(C)c1ccc(NC(=O)CN2CCN(C(=O)Cc3ccccc3F)CC2)cc1
",2.2171,0.813006405054,1.981933964673196
"COc1ccccc1-c1c(C)nn2c(N[C@H](C)c3ccccc3)cc(C)nc12
",5.19484,0.503659187346,2.706682154043559
"O=C(Nc1ccc(-c2nccs2)cc1)c1cc(Cl)ccc1F
",4.8549,0.711823919083,1.913417862681264
"Cc1ccc(F)c(NC(=O)C(C)(C)c2cccc(C#N)c2)c1
",3.9221,0.901694548746,2.16700181872522
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)s2)cs1
",5.25632,0.375306766083,2.5514871992442743
"C=CCn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O
",4.5282,0.3709995863790001,2.014774038708099
"Cc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccoc2C)CCC3)c1
",4.52056,0.596480540102,2.6305619965390954
"CCn1cnnc1C1CCN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1
",2.4653400000000003,0.863919697531,2.6292498983840003
"O=C([O-])c1cc(NC(=S)NC(=O)c2ccccc2Cl)c(Cl)cc1Cl
",3.1371,0.76061104762,2.4610687803213778
"COC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1
",0.7982,0.828468701841,2.815119807605214
"CCN(CC)c1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1
",4.5272,0.525975019963,2.365937260011961
"O=C(CCC1CCCCC1)N[C@@H]1CC[NH2+]C1
",0.7988,0.74205448844,3.776203428428083
"CC(C)NS(=O)(=O)c1ccsc1CO
",0.9271,0.8276143958140001,2.4690872384987905
"CCN(CC)C(=O)C[NH+]1CCCC[C@H]1[C@@H]1CCCCC1=O
",1.0515,0.834869119554,4.565540766182228
"O=C1CCSc2ccc(C(=O)NO[C@H]3CCCCO3)cc2N1
",2.3089,0.8365177859980001,3.1304516684907315
"Cc1cccc([C@H]2N=C(c3ccc4nc([O-])oc4c3)CS2)c1
",3.44452,0.711906636414,3.8335766684907315
"Cc1nnc(Nc2cccc([C@@H]3CCC[NH+](CC(N)=O)C3)n2)s1
",0.23272,0.74543047964,4.4647125592290315
"CC(C)(C)c1nnc(SCc2ccc(Cl)nc2)n1N
",2.6301,0.533904780541,2.53358888435292
"Cc1ccc(NC(=O)NC[C@H](C)C#N)c(F)c1
",2.4153,0.844581584739,2.5447793517565707
"C[NH2+][C@@H](C)c1ccccc1O[C@H](C)C(=O)N(C)C
",0.7963,0.8547326605760001,3.6790419709883695
"Cc1cccc(O[C@@H](C)C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
",3.41422,0.706863348795,2.54337679115225
"COc1cc(OC)nc(Oc2cccc(C=O)c2)n1
",2.0986,0.7696660099070001,2.3317643281399008
"O=C(CNC(=O)c1ccc2c(c1)CCC2)NCc1cscn1
",1.6780000000000002,0.888825920033,2.215852203340603
"C1=C(COCC2=CCCSC2)CSCC1
",3.1296,0.69173482667,3.9170500418808403
"COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(F)cc1F
",2.7807,0.726348862642,3.3061658702446497
"COc1ccc2c(c1)N(S(=O)(=O)CC1CCC1)CCO2
",2.0239,0.8571460877439999,2.424522388798032
"CC(=O)N[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)C(C)C
",1.635,0.924851760505,2.37962526147561
"COc1ccc(NC(=O)[C@@H](Nc2cccc(C)c2)c2ccccc2)cc1
",4.79552,0.64457629123,2.191133175767634
"C[C@@H]1CCc2c(sc3ncn(CCCO)c(=O)c23)C1
",1.9652,0.938665810788,2.850300732392593
"CC[NH+]1CCC[C@H](CNC(=O)NCc2cc(=O)[nH]c3ccccc23)C1
",0.6421,0.6546850606600001,3.9904441273269446
"CCOC(=O)[C@H]1CCCC[NH+]1Cc1c[nH]nc1-c1ccc(OC)cc1F
",1.7249,0.774120949003,4.399642287058868
"Cc1cc(C)c(S(=O)(=O)[N-]c2cn[nH]c2-c2ccccn2)c(C)c1
",3.79106,0.757916156037,3.24331730456407
"COc1cc(CN2CC[NH+]([C@@H]3CC[C@@H](C)C3)CC2)cc(OC)c1OC
",1.6015,0.853675941848,4.059735487023587
"Cc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1
",3.57572,0.91227012836,2.5939243342778084
"O=NNc1ncc(Cl)cc1Cl
",2.4817,0.577325246272,2.6590926439895384
"CN(CCc1ccccn1)C(=O)CNC(=O)Nc1cccc(N2CCCCC2)c1
",2.8945,0.7495662821610001,2.2160918445981483
"CC[NH2+][C@@H](CC)c1ccn(Cc2ncnn2CC)c1
",1.1822,0.8245431122910001,4.26965457854644
"CON(C)C(=O)COc1ccccc1Cc1ccccc1
",2.676,0.762879241825,1.9279174665860168
"C[NH2+][C@@H](c1sccc1C)[C@@H]1CCC[C@H](C)C1
",3.11712,0.8222532291500001,4.358059232571664
"CC(C)(Cn1cc[nH+]c1C(N)=S)C(=O)[O-]
",-1.2875,0.684963153132,4.874696432413384
"Cc1ccccc1[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1C(=O)N1CCOCC1
",3.36302,0.761528893831,2.88552067180035
"COC(=O)[C@@H](CNc1snc(Cl)c1C#N)Cc1ccc(O)cc1
",2.81758,0.7717169166210001,3.2073976515855005
"Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1ccccn1
",4.162719999999998,0.828863981536,2.381124086091015
"Cn1c(N2CCCCCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
",2.5158,0.6750972388009999,2.3616073499206958
"FC(F)(F)COc1ccccc1CSc1ccc(Cl)nn1
",4.3634,0.728740166261,2.370863437902836
"Cc1ccncc1NC(=O)NCC(=O)N1CCc2ccccc2C1
",2.09642,0.911487585163,2.1542214327525606
"C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23
",0.5966,0.780863201792,3.6129573278492577
"N#C[C@@H](C(=O)c1ccncc1)c1ccccc1
",2.57168,0.748074076144,2.4458428081759287
"O=C(NCCCc1nnc2n1CCCCC2)NC1CCCCC1
",2.569,0.8175780149140001,2.321010361209129
"COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](c2ccc(O)cc2)C3)[C@@H](O)[C@@H](O)[C@@H]1O
",0.4703,0.519096426981,3.9603667722693534
"COc1ccccc1[C@@H]1C[C@H]1C(=O)NCc1ccnc(OC(C)(C)C)c1
",3.6874,0.835850456221,3.041160710434826
"CCCNS(=O)(=O)c1cc(Cl)c(C)cc1OCCC
",3.12552,0.830703253523,2.1131919299498563
"CCC[C@H]1[C@H](C)CCCN1C(=O)c1ccc(OC)c(S(=O)(=O)NC)c1
",2.6441,0.834549350024,3.0823080413540938
"Cc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1
",3.96324,0.7505891202959999,2.823690389959543
"Cc1c(C(=O)N2CC[NH+](CC(C)C)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",0.80812,0.633251364359,3.5921359663718206
"Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2CCCN21
",3.21872,0.681954701928,4.196269751347755
"COc1cc(C(C)=O)ccc1OCC(=O)N1CCC[C@@H]1c1cccs1
",3.7018,0.71759672341,2.5521218043874434
"C[NH+](CC(=O)NCc1cccs1)[C@H]1CCCc2ccccc21
",1.9566,0.8735774987520001,3.8496888444909048
"CN(C)c1ccc(NC(=O)NC[C@H](O)c2ccccc2F)cc1
",2.7468,0.790126424382,2.392032266970116
"O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1-c1ccccc1
",3.3601,0.6248754929689999,2.0245790725259902
"Cc1cccc(NS(=O)(=O)N(C)C)c1C
",1.52174,0.8605010163879999,2.0150857815258103
"Cc1c(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)oc2c(Cl)cccc12
",3.73892,0.738746220528,3.181082412540583
"CCc1nsc(N[C@H]2CC(=O)N(C(C)(C)C)C2)n1
",1.9118,0.914984635661,3.452867319517239
"O=C(COc1ccc(F)c(Cl)c1)NCCC[C@H]1CCCC[C@H]1O
",3.3054,0.7336317030220001,2.863537486609344
"Fc1ccc2c(c1)=C[C@@H](CN1CCN(c3ncccn3)CC1)[NH+]=2
",-1.6992,0.7788871809219999,3.8018878665176254
"COc1ccc(-c2nn3c(C[NH+]4CCCCCC4)nnc3s2)cc1OC
",1.8289,0.743085000181,3.439235157479855
"CC[C@H](NS(=O)(=O)CC(C)C)c1cc(F)ccc1F
",2.9913,0.866598553318,2.8358520144438746
"CCCc1cc(NC(=O)C(=O)N2CC[C@H](c3ccccc3)[C@@H]2C)n(C)n1
",2.7157,0.8546011677500001,3.3839649253979456
"C[C@H]1Cc2c(nc3n(C)c4ccccc4n23)-c2ccccc2C1=O
",3.8679,0.478163347723,3.1476281826016836
"Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C)c2)cs1
",2.97492,0.866204573997,2.5189959597438776
"CC(=O)c1ccc(OCC(=O)N[C@@H](C)C(C)C)cc1
",2.4287,0.8018332441480001,2.192748394534373
"CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1Cl
",4.1521,0.777048785978,3.0218564397965513
"CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccccc1
",5.5388,0.411722051106,2.2429458114591565
"C=CC(=O)N(CCC)C1CCC([NH3+])CC1
",0.9641,0.701923412379,3.487542499666956
"CNS(=O)(=O)c1cc(C(=O)[O-])ccc1N(C)C
",-0.9758,0.786291388918,2.8267137846377586
"O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(c2cccc[nH+]2)CC1
",-1.5058,0.782159974198,4.046188242413648
"CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2C1=O
",3.3083,0.7987710182209999,2.8259453447817204
"COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(Cl)c1Cl
",3.749,0.8006506532600001,2.171992657589218
"COc1ccc(C2=N/C(=C/c3cnc(C(C)(C)C)s3)C(=O)O2)cc1[N+](=O)[O-]
",3.7019,0.333297318126,2.8649954005074605
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3ccc4[nH]cnc4c3)C2)c1
",2.4134,0.715059816003,3.020362760568031
"Cc1cc(NC2CCN(C(=O)c3ccoc3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
",3.66992,0.493107383216,2.529987986226562
"Cc1cc(N(C)C[C@@H](O)COc2ccccc2C(F)(F)F)n2ncnc2n1
",2.32762,0.7073352921289999,3.1898124173727647
"CC[C@H](NC(=O)N[C@H](C)c1ccc(C#N)cc1)c1cc(F)ccc1F
",4.3479800000000015,0.8120702106730001,2.9166973881965106
"Cc1ccc(CS(=O)(=O)Cc2cn3ccccc3n2)cc1
",2.75772,0.740122534191,2.2953436204321687
"Cc1nc([C@H]2CCCN(Cc3c(C)[nH]c4ccc(F)cc34)C2)ncc1C(=O)N1CCCCC1
",4.71954,0.598307669255,3.0630377195563447
"CC(C)[NH+](CC(=O)Nc1cccc(N2CCCC2=O)c1)C[C@@H]1CCCCO1
",1.6143,0.7689223090549999,3.828713833008304
"C[C@@H]1C[C@H]1c1ccc(CCC(=O)N2CCC[C@H](O)C2)o1
",2.3189,0.919894520586,3.3054977614059786
"CCc1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1
",4.7163,0.5730638262300001,2.238230543509093
"C[C@@H](NC(=O)CN1CCCC1=O)c1cccc2ccccc12
",2.6394,0.939448762516,2.38156269184238
"Cc1cccc(OCCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1
",2.59742,0.7794728733290001,1.7536302781576418
"CCC[NH+]1CCN(c2ccccc2C[NH+](C)Cc2cccn2C)CC1
",0.3549,0.759492360255,4.747806230172925
"C[C@@H](C1CC1)N(C(=O)c1ccc(F)cc1)C1CC1
",3.2288,0.787088311691,2.5281787794858417
"CC1(C)C[C@@](O)(c2cc(Br)ccc2F)C(C)(C)O1
",3.7533,0.8296823582430001,3.499560722770521
"O=C(CN1C[C@@H](CCN2CCCC2=O)c2ccccc21)NCc1ccco1
",2.5121,0.815547583604,2.9216979714136606
"CCNC(=O)C1CCN(C(=O)N[C@@H](Cn2cncn2)c2ccccc2)CC1
",1.5771,0.8147046744600001,2.7592242990295706
"Cc1oc2c(c(C)cc3oc(=S)c4c(c32)CCCC4)c1C
",5.71255,0.486805886673,2.9877119385547246
"Cc1cc2cc([C@H](C)[NH2+]C[C@H]3CN(C4CC4)CCO3)oc2cc1C
",2.53724,0.91492599794,4.052321735864302
"C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CC(=O)N(C)C2)C1
",1.1596,0.7944106656569999,3.1978560297349197
"O=C1CCC[C@H]1[C@H]1CCCN1C(=O)c1c(F)cccc1Cl
",3.4529,0.820975730428,3.008038890982732
"FC(F)(F)c1nnc2ccc(NCCCOC3CCOCC3)nn12
",2.1407,0.8118130845829999,2.7452695932876767
"CCc1ncc(S(=O)(=O)N(CC)CC(C)(C)O)[nH]1
",0.7536,0.815477020073,2.9692262279559074
"COc1ccc(-c2noc(CN(C)S(C)(=O)=O)n2)cc1
",1.1366,0.832800284436,2.1116590121746537
"O=C([O-])C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
",0.6174,0.8225509745730001,2.905606311429695
"c1cncc(CSC[C@H]2CCC[NH2+]C2)c1
",1.2882,0.8427963664239999,4.064845420492507
"Cn1c(=O)n(CC(=O)NCCOc2ccc(F)cc2)c2ccccc21
",1.6743,0.6983541556470001,1.9547162415937611
"CC[NH+](CC)CC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC1
",0.20412,0.8641964164229999,2.8657195806661413
"CC(C)NC(=O)C[C@H](C)NC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",1.9522,0.7349134054,2.6281843770260696
"O=C(CCC(=O)c1ccc(F)c(F)c1)Nc1cccc(-c2nnn[n-]2)c1
",2.3756,0.681417477042,2.9896721090062797
"CCC[NH2+][C@@H]([C@@H](C)CC)[C@@H]1CCCc2ccccc21
",3.4946,0.788053485675,4.15656534177349
"COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1
",3.4691,0.741718446795,2.7480717453079877
"COCc1cccc(CNC(=O)N2CCCN(C(C)=O)CC2)c1
",1.5968,0.924825052672,1.9908233232696908
"CCCOC(=O)c1cn(Cc2ccccc2)nn1
",1.8932,0.7594119807549999,1.9338248934475375
"CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)cc1F
",2.6334,0.702171508702,2.639600868075327
"O=C(/C=C/C1CCCCC1)Nc1c(F)cccc1Br
",4.6632,0.7685103941429999,2.4196412512168277
"CC[C@H]1CN(C(=O)/C=C/c2ccc(Br)cc2)C[C@H]1O
",2.6916,0.8649744768209999,3.048460666314877
"CCc1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)n2CC(C)C)cc1
",4.83764,0.6883587685879999,2.5777092844715668
"CCC(CC)c1cc(C(=O)N2CC[C@H](C(=O)OC)c3ccccc32)on1
",3.8853,0.735458102991,3.197744362279752
"CC(C)c1nc(CCNC(=O)Nc2ccc(F)c(C#N)c2)cs1
",3.641480000000001,0.8542177001090001,2.3805092441276803
"CO[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)CCc1ccccc1F
",3.4682,0.854786919788,3.1171138662711333
"COC(=O)c1ccccc1C[NH+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1
",1.9552,0.7721319203779999,3.8717178290123
"Cc1cc(F)ccc1NC(=O)[C@@H](C)n1nc(-c2ccc(C)c(S(N)(=O)=O)c2)c2c(c1=O)CCCC2
",3.39214,0.547030069001,3.053017133708685
"O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1
",2.7744,0.880213439355,1.9082341180834668
"Cc1ccc(-c2nnn(C[C@@H](O)COc3cc(C)ccc3C)n2)cc1
",2.70526,0.744577025208,2.6421432561750926
"Cc1cc(C(=O)N2CCCC[C@@H]2CCn2cc[nH+]c2)c(C)o1
",2.59704,0.869080622841,3.895494559974247
"O=C(Nc1cccc(Br)n1)c1ccc2c(c1)Cc1ccccc1-2
",4.6676,0.501626524461,2.1162901748108016
"O=C([O-])CCNC(=O)COc1ccccc1Cl
",-0.025,0.7982932017030001,2.245846941906024
"O=S(=O)(c1ccc(COc2ccccn2)cc1)C(F)F
",2.6569,0.848281456527,2.077631729457373
"Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH+]1CCC[C@@H](CC(N)=O)C1
",1.87194,0.814243686313,4.08695691696802
"COC(=O)c1cccc(-c2nc(CC3CC[NH+](C)CC3)no2)c1
",0.9904,0.864140067499,3.348206905840966
"O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1
",2.8825,0.68801240954,2.4242314420733666
"O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(-n2cccn2)c(F)c1
",2.53039,0.6859126227719999,2.5478016153749103
"CC[NH+](CC[C@H](O)c1cc(F)cc(F)c1)Cc1ccco1
",2.0863,0.8242687560330001,4.169665488114414
"Cc1cnccc1CCN[C@@H]1CC2(CCCC2)Oc2ccccc21
",4.35872,0.8697749402539999,3.4142257280605874
"CCC[C@@H](C)[NH2+]C[C@H](O)c1ccncc1
",0.867,0.741374258439,4.166971339624548
"Cn1ccc(NC(=O)CSc2ccccc2)n1
",2.1509,0.845002127721,1.9512251375705392
"Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1
",3.80944,0.489049530193,3.310750961157732
"C[C@@H](NC(=O)NCc1cc(=O)[nH]c2ccccc12)C1CCCCC1
",3.2961,0.791972350774,2.657925841464561
"CCn1cc(C[NH+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c(C)n1
",3.18362,0.652085816744,4.268844671675777
"CCC1CCC2(CC1)CNc1c[nH+]ccc1N2
",2.6771,0.777831632318,4.691048421990684
"CCCCNC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1
",1.0366,0.602914814203,4.3243759057923805
"C[C@@H](C(=O)NC1CCCC1)N1CC[NH+](Cc2cccc3c2OCO3)CC1
",0.5631,0.821444101788,3.808852398439699
"CCOC(=O)C1(C)CCN(C(=O)NCC2(Sc3ccccc3)CC2)CC1
",3.6861,0.748466310436,2.8173413967344736
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)n2nnnc2N1
",1.9796,0.854929481574,3.2325924341863037
"Cc1cc(C(=O)N[C@H](c2ccc(F)cc2)C(C)(C)C)nn1C
",3.3848199999999995,0.926117479135,2.726969061743663
"COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1Cl
",3.0415,0.608866057199,2.3751654290260458
"CCN[C@@]1(C#N)CCC[C@H]([NH+]2CCCCC[C@@H]2C)C1
",1.64828,0.820358493927,5.197448436707722
"O=C1CCC(C(=O)NCC[NH+]2CCC(O)(c3ccc(F)cc3)CC2)=NN1
",-0.9258,0.571306226071,3.724311610045781
"Cc1cc(C)cc([C@@H](C)NC(=O)C(=O)Nc2cnc(-c3ccccc3)s2)c1
",4.24284,0.639280705383,2.846195429518513
"CC[C@@H](NC(=O)N(C)[C@H](C)Cc1ccsc1)c1c(C)nn(C)c1C
",3.82214,0.8358685219930001,3.5288859022409125
"CC(C)CC1([C@H]([NH3+])c2ccc(Br)s2)CCCC1
",4.4001,0.8159802138169999,3.914444284511143
"CN[C@](C#N)(CSC[C@@H](C)CO)C1CC1
",1.23978,0.696338412662,4.048865625338834
"CC(C)(C)C(=O)NCC(=O)N1CCN(c2ccc(O)cc2)CC1
",1.2031,0.888755914456,2.0643112015452623
"COc1ccc(C[NH+]2CCC(Nc3cc(CSC)ccn3)CC2)cc1F
",2.7517,0.775245354719,3.4972196433098137
"CC[C@H](C)n1ncc(C(=O)Nc2ccc(NC(N)=O)c(OC)c2)c1C1CC1
",3.483,0.676296938167,2.9135508622792106
"Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)Cc1c(C)nn(C)c1C
",3.31076,0.923017662882,3.1940575317141118
"C[C@H](Cn1cc[nH+]c1)NC(=O)OCCO
",-0.5908,0.715882879785,4.30577135455844
"Cc1ccc(F)c(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1
",1.74422,0.930989210844,2.4152017520802733
"CCc1ccc(C(=O)N2CC/C(=N/O)c3ccccc32)o1
",3.0708,0.672365064586,2.509137466586017
"Cn1c(=O)c2c(-c3cccc(Br)c3)c(NCc3ccccc3)oc2n(C)c1=O
",3.8718,0.506493386008,2.604293620612029
"COc1cc([C@H](N)C(F)(F)F)ccc1OCC(C)C
",3.2921,0.882385668242,2.6206717067515672
"CC(C)(C)OC(=O)NC[C@H]1CCCN1C(=O)C[NH3+]
",-0.256,0.756144633769,3.3130973430651194
"O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)CC(c1ccc(Br)cc1)=N2
",4.4613,0.491857421374,3.2039508066986957
"Cc1ccc(N(Cc2ccc(C(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1C
",4.46814,0.553670404296,2.2010755885497826
"COc1ccc(-c2nc(CN(C)CCc3cccs3)co2)cc1
",4.0862,0.6303673809579999,2.2671305881288277
"O=C([O-])c1ccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1
",2.2988,0.8891148782420001,2.4591256648790663
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(-n3cnnn3)cc1)C2=O
",1.1015,0.7726399986920001,3.5774892759630923
"Cc1nc([C@H](C)NC(=O)Nc2ccc(-c3csnn3)cc2)cs1
",3.85272,0.728601321176,2.914972913823263
"Fc1ccc([C@@H](Cl)[C@@H]2COc3ccccc3O2)cc1Br
",4.7081,0.6927689242389999,3.1531808525336427
"Cc1ccccc1[C@H](CC(C)C)NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1
",4.37552,0.747653559022,3.048167494295842
"C=CCN1C(=O)/C(=C\c2cc(C)n(CCOC)c2C)C([O-])=NC1=S
",1.20664,0.446320676296,3.2681674785462316
"O=C(C[C@@H](O)c1ccccc1)N1CCN(c2cc[nH+]cc2)CC1
",1.273,0.93561141087,3.3987232112869927
"Cc1ccc(NC(=O)C(=O)NC[C@@H](O)C[NH+](C)C)c(F)c1
",-1.30578,0.5384066358899999,3.511290922120758
"CN(Cc1ccco1)C(=O)c1nn(C)c2ccc(Cl)cc2c1=O
",2.4521,0.738648408768,2.3628532345122952
"NC(=O)[C@@H]1COCCN1C(=O)c1cccc(-n2cccn2)c1
",0.1986,0.8982819277159999,2.788331922611608
"C=CCCCN(C)c1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",1.5672,0.571209140317,3.4356630865833004
"Cc1cc(-c2cc(=O)n([C@H](C)C(=O)NC3CCCCC3)nc2-c2ccc(C)s2)on1
",4.25354,0.631874722096,3.2303114023000843
"Cc1cc(C)n(CC2CC[NH+](CC3(CN4CCOCC4)CCCCC3)CC2)n1
",2.07754,0.8124649543250001,3.6445120474769217
"CC(C)c1nn(C)c(N2CCOCC2)c1CN1CCS[C@H](C)[C@H]1C
",2.7059,0.8283256921459999,3.771230316265463
"COc1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)ccc1[N+](=O)[O-]
",1.9719,0.62156584793,2.4024705662277803
"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCCO)[C@H]3C=C12
",1.2464,0.461702410787,5.140618885013241
"CCOC[C@H]1CCC[NH+](Cc2ccc(OC)c(Br)c2)C1
",2.2891,0.8581131998479999,4.2334699213595535
"[NH3+]C1(C(=O)NCC[C@@H]2CN(Cc3ccccn3)CCO2)CCCC1
",0.3434,0.804379882949,3.4975343364478384
"COCc1nc(C)cc(NCC(C)(C)[NH+]2CCC[C@@H](C)C2)n1
",1.43672,0.843342276598,4.515063001174385
"CC(C)(C)N(CC(=O)[O-])C(=O)c1ccc(N)c(Cl)c1
",0.9128,0.8481677142399999,2.8142938414837
"COc1ccc(-c2ocnc2C(=O)Nc2ccc3c(c2)CCC3)cc1
",4.0912,0.751162647861,2.1652487071987707
"C=CCOc1ccccc1C(=O)N/N=C(/C)c1cc(O)ccc1O
",2.8166,0.327200990596,2.335346466446966
"CN(C(=O)C1CC1)[C@@H]1[C@H]2[C@@H]3CC[NH+]2C[C@H]1O3
",-1.3384,0.6643759011320001,6.255104251645218
"Cc1ccc(-c2csc3ncn(NC(=O)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1
",1.93822,0.7247874397390001,3.1090992756723614
"C[C@H](NC(=O)[C@H](C)[NH+]1CCC(NC(N)=O)CC1)c1cccc2ccccc12
",1.1211,0.644625326111,3.9599861606806313
"CCCc1nnc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)s1
",3.4153,0.81181591669,2.151926236176644
"CCCn1cncc1-c1nc(COC)cc(NN)n1
",1.1821,0.607254727624,2.8044156101911835
"CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)c1C
",3.59512,0.675332135667,2.418909375117579
"C[NH+]1CCC(C[NH+](C)C[C@H]2C[C@@H]2c2ccccc2)CC1
",0.2295,0.779200374717,5.351848462429093
"Cc1oc(C)c(S(N)(=O)=O)c1C(=O)OCC(=O)NCC(F)(F)F
",0.37914,0.74842267447,2.5701040493753986
"NC(=O)CS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
",1.634,0.591742026857,2.8235093298213894
"COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)cc2)cc1
",4.1436,0.751107378345,3.1248735378652324
"COc1ccc(C)cc1[C@@H](C)N[C@@H]1CC[NH2+]C1
",0.98992,0.828154229748,3.99138543452932
"CCCCS(=O)(=O)c1nc2nc(C)c(Br)c(C)c2s1
",3.64444,0.810244374683,3.1014978123027976
"CN(CCOCC1CC1)C(=O)c1cc2c(s1)-c1ccccc1OC2
",3.8061,0.726036437422,2.5468241083378445
"CCOc1cc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc(Cl)c1O
",2.7344,0.6151934276959999,2.860259587410047
"CCNC(=O)CNc1ncnc2c1CCCC2
",0.9034,0.824374043149,2.357168936628625
"Cc1cc(C)cc(NC(=O)C[NH+](C)C2CCS(=O)(=O)CC2)c1
",0.33384,0.8575271330230001,3.837655658875347
"C[C@H](NC(=O)CSc1nnc(-c2ccccc2)n1N)c1ccc(-c2ccccc2)cc1
",4.2954,0.324077642572,2.4759606206756017
"CCNC(=O)CN1CCN(C(=O)NC[C@@H](C)c2ccc(F)cc2F)CC1
",1.5316,0.808013156761,2.7013748680753267
"NS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1
",0.6783,0.830890884067,2.9137769133164038
"CCOC(=O)N1CCC(NC(=O)N(C)[C@H](C)c2ccc(F)cc2)CC1
",3.149,0.893939669431,2.609148287029111
"Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2onc(C)c2C)cc1
",4.0290599999999985,0.5992007019960001,3.2100131405695014
"Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CCC[NH+](C)C)C2)c(O)c1
",0.8706200000000001,0.802616874166,4.392420935591388
"CCOC1CCN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1
",2.07524,0.867704457924,2.3440517175981608
"Cc1cc(C)cc(NC(=O)C2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)c1
",4.31174,0.453511809601,2.3358234306491905
"O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)C1CCCC1
",3.5045,0.907342086949,2.048124388358451
"C[C@@H](NC(=O)C[NH+](C)C)c1ccccc1
",0.0083,0.736661523222,3.34625870379457
"Cc1ccc(NC(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3)C2)cc1F
",4.08452,0.804477741928,2.6176169446959463
"C[C@@H](Sc1nc(-c2ccc3c(c2)OCO3)ccc1C#N)C(=O)[O-]
",1.57948,0.793696112657,3.2101933764375703
"Cc1cc(NC(=O)N[C@@H](C)COc2ccc(F)cc2F)n(C)n1
",2.59572,0.88578100234,2.7159681186184663
"CCN[C@]1(C(N)=O)CC[C@@H](N2C[C@H](C)OC(C)(C)C2)C1
",0.8718,0.815694147326,4.085670655178872
"Cn1nc(Br)c2c(NCCS(N)(=O)=O)ncnc21
",-0.1738,0.8270244140440001,2.8022995704189158
"CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)(c1cccs1)c1cccs1
",4.6727,0.5564481563600001,2.7914597675060375
"CCC[C@H](O)c1cc(F)cc(Br)c1
",3.4217,0.849335152043,2.6070228209281847
"C[NH2+][C@H](C)c1ccnc(Sc2ccc(NC(C)=O)cc2)c1
",2.4454,0.8913826492470001,3.4574337839199782
"CC(C)SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.7269,0.778504257598,2.0928850433790167
"CC[C@H](C(=O)N1CCC(NC(=O)c2ccon2)CC1)c1ccccc1
",2.5892,0.904538293184,2.7543081532498466
"CN(Cc1ccccc1O)C(=O)NCCNC(=O)C1CC1
",1.0598,0.6947505811229999,2.0558067504056443
"O=C(NCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Br)s1
",2.4974,0.554042037369,2.239142156170006
"O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)CSc2ccc(F)cc21
",3.8115,0.498248288869,2.5896640518199874
"Cc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1C
",3.73554,0.595203885116,2.0857447687049664
"CC[C@@H](Oc1ccccc1OC)C(=O)N1CCC[C@@H](c2cc(C(F)F)n3ncnc3n2)C1
",3.6341,0.538070198117,3.5084547392098058
"COc1cccc(CC(=O)N2CCC([NH3+])CC2)c1
",0.4706,0.863790780404,2.558326738209109
"N#CCCn1cc(C[NH+]2CCC[C@@H](CC(N)=O)C2)c(-c2ccccc2)n1
",1.13408,0.7928868011110001,4.223217688306271
"O=C(Nc1cccc(CNC(=O)[C@@H]2COc3ccccc3O2)c1)C1CC1
",2.4913,0.865889601858,2.47169502192148
"COCCc1nc(C)c([C@@H](C)[NH2+]C2CCN(c3cccs3)CC2)s1
",2.99532,0.8106099963410001,4.095588048822421
"Cc1ccc2[nH]cc(C[NH+]3CC[C@]4(O)CCCC[C@@H]4C3)c2c1
",2.18622,0.783884441249,4.485278777871628
"Cc1cc([C@@](C)(O)CNC(=O)CCC(=O)c2ccc(F)c(F)c2)c(C)o1
",3.16144,0.728588854833,3.0493048680753274
"O=C(NC[C@@H]1CCCO1)c1ccc(F)cc1Cl
",2.3879,0.9034224187,2.3096927296829914
"CC[C@@](C)([C@@H](N)Cc1cc(C)cc(C)c1)[NH+]1CCCC1
",2.02064,0.85018451641,4.485908581646633
"CC[C@@H](C)Nc1ncnc(Nc2ccccc2C(=O)OC)c1N
",2.7994,0.69987807599,2.6616125554316543
"Cc1nn(C)c2ncc(NC(=O)[C@H](C)CCc3cccc(F)c3)cc12
",3.62322,0.7516676655869999,2.728614966436661
"COc1ccc(N)cc1N1CCOC1=O
",1.234,0.751168399037,2.1754759759467746
"Cc1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)cc1C
",3.799080000000001,0.6748582994679999,3.0363324942766536
"C[C@@H](SC(F)(F)F)C(=O)Nc1ccc(C(N)=O)c(Cl)c1
",3.0189,0.883385553845,2.774487801222038
"COc1cc(F)cc(CNC(=O)N2CCC[C@H](C)[C@@H]2C)c1
",3.1643,0.916984463631,2.898761378956477
"CN(C)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
",1.6644,0.882050550843,2.2516430842778075
"CCCCCC(=O)N[C@H](C)c1ccccc1N
",3.0263,0.580496762542,2.25019551200705
"CN(C)C(=O)CN(C)C(=O)CSc1ccc(F)cc1
",1.4644,0.7764091145990001,2.0607448711263263
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N1CC[C@H]1c1ccc(Cl)cc1
",2.25922,0.8377436818680001,2.969005812112723
"Cc1cccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])c1
",4.21332,0.580275515998,3.057009888318241
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2cn(CC(N)=O)nn2)C1
",-1.8498,0.655850462549,3.994294019531084
"O=S(=O)(/N=C(\[O-])OC[C@@H]1CCC[NH+]2CCCC[C@@H]12)Oc1ccccc1F
",0.0296,0.585442049392,5.075025236291983
"CCCN1C(=O)c2ccc(Cl)cc2N[C@H]1c1ccc(-n2cncn2)cc1
",3.8972,0.734350612781,2.9352734834599428
"CCc1cc(=O)[nH]c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc12
",4.3616,0.6982138509729999,2.1060352586944298
"C#CCNC(=O)CN(Cc1ccc(C)o1)c1ccc(F)cc1
",2.48312,0.832965660307,2.4233384936631843
"Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CCOC3=O)CC2)s1
",0.67832,0.776107800231,2.9417161828769505
"O=C(CN1CCN(C(=O)c2ccncc2)CC1)N1CCCCCCC1
",1.6321,0.8434285377040001,1.9741471265876032
"Cc1nc(-c2ccc(S(=O)(=O)N[C@H](C)C[NH+]3C[C@@H](C)C[C@@H](C)C3)cc2)co1
",1.87762,0.791954476523,4.54481919861097
"CCO[C@H]1C[C@H]1C(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21
",1.4723,0.740060622676,3.423434511942329
"Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@@H](O)CO)n(C)c1=O
",-1.2228,0.763961242711,2.9484596511331524
"N#Cc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",3.80218,0.630455407974,2.4565569537835223
"N#Cc1ccc(N(C(=O)c2cc(=O)c3ccccc3o2)C2CC2)cc1
",3.4738800000000003,0.7206678314910001,2.327037368354324
"O[C@@H](c1cc2ccccc2o1)c1ccc(Cl)cc1F
",4.307,0.725345678441,2.5727417580336205
"CC(=O)N(CCc1ccccc1)CC(=O)Nc1ccnn1C1CCCC1
",3.0279,0.8218484135140001,2.273267643309815
"C=C(Cl)C[S@](=O)Cc1csc(-c2ccccc2OC)n1
",3.8199,0.7843189536480001,3.1820054047723327
"CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
",1.149,0.8334316594850001,1.938541970776031
"C[C@H](C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C)c1ccccc1F
",4.332,0.7378937479150001,2.7132417796234733
"CNC(=O)COc1ccc(OC(=O)/C=C/c2ccc3ccccc3n2)cc1
",2.9784,0.410266447178,2.1787821748557743
"Cc1cccc(C)c1CNC[C@H](O)c1c(F)cccc1F
",3.40484,0.866894723477,2.642337938035878
"COc1ccc(NC(=O)CSCc2noc(C(C)(C)C)n2)cc1
",3.2476,0.858961785262,2.2306116479738343
"Cn1ncnc1NC(=O)N[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
",3.574,0.716515912072,2.7093581532498483
"Cc1cc(C)c(OCCCCn2cnc3ccccc3c2=O)c(C)c1
",4.18096,0.60948459453,2.0450107161333047
"COc1ccc([C@@H](NC(=O)N2CCO[C@H](c3ccccc3)C2)C(C)C)cc1
",4.1754,0.8278327956460001,2.847381165675636
"COc1ccc(OCCN2CC[S@@](=O)C(C)(C)C2)cc1
",1.9169,0.8370913261380001,3.0917902948822253
"CC(=O)Nc1nc(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)cs1
",3.1065,0.82474929381,3.0473529299113995
"CCCCC[C@H](C)NC(=O)C1CCN(C2=NC=NC3=NC=N[C@@H]32)CC1
",2.0328,0.751656863525,3.918294127326943
"COCCN(Cc1cnn(C)c1)C(=O)[C@@H]1CC[NH2+]C1
",-1.0216,0.753849781498,3.964757142649004
"Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccs2)o1
",1.26062,0.902667608643,3.1603105050099134
"C[C@@](O)(CNC(=O)c1ccc(Br)o1)c1ccc2c(c1)OCO2
",2.4083,0.866665632159,2.925095410736388
"O=C(Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cn1
",3.5447,0.624876102666,2.111334601864531
"Cc1cc([C@@H](C)NC(=O)C(=O)Nc2cccc(F)c2C)c(C)s1
",3.62836,0.820488465429,2.712326466721977
"c1cc(-c2noc(CSC[C@H]3CCCO3)n2)cs1
",3.2103,0.829667580852,3.074549266142043
"COc1ccc(NC(=O)[C@@H](C)SCc2cccc(Cl)c2)cc1
",4.609,0.800378071559,2.2115606712822937
"O=C(/N=c1\ccccn1Cc1ccccc1)c1cc(=O)[nH]c2ccccc12
",3.119,0.605505431228,2.300791395138898
"CC(C)Cc1cc(C(=O)N2CC[C@H](O)C2)n(C)n1
",0.8254,0.879014610822,2.88248207618914
"COc1cccc2cc(/C=C/c3cc(C(=O)[O-])ncn3)oc12
",1.7653,0.733827137312,3.0631519286153286
"Cc1cc(Br)cnc1NCC[NH+](C)C1CCCC1
",2.02172,0.875125410476,4.116413519535707
"COc1cccc(NCC2(CC(C)C)CCCC2)n1
",4.1086,0.805875490152,2.615674584550158
"CCc1ccccc1Nc1nc(N)nc(CSCc2noc(C)n2)n1
",2.88462,0.652774138128,2.6370550823304875
"COc1cccc(Nc2snc(C)c2C(C)=O)c1
",3.40632,0.840641875987,2.2949732721457607
"C[C@@H]1CCN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@@H]1O
",0.6258,0.898641820665,3.0977024145901613
"CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2ccc3c(c2)OCCCO3)c1
",3.4896,0.786131199851,2.515000127950588
"CCc1ccc(C(=O)Nc2ccccc2O)o1
",2.7999,0.793218647486,1.8853992741482504
"COc1cc(F)cc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)c1
",3.72682,0.760826038852,2.475844577164013
"CC(C)(C#N)c1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
",4.08858,0.8226442204109999,1.9609391048482772
"C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C1CCC(C)(C)CC1
",2.1769,0.739718962314,3.4260257844438367
"COc1ccc(S(=O)(=O)N(C)C(=O)c2cc(C(C)C)n(C(C)(C)C)n2)cc1
",3.2310000000000003,0.7666984181890001,2.6230442716971747
"C[C@H]1CCCN(C(=O)C[NH+]2CCC[C@@H]2C[NH+]2CCCCC2)C1
",-0.639,0.7410929238349999,5.5469391144100895
"C[NH+]1CCCC[C@@H]1CCOC(=O)c1ccc(-n2cccn2)cc1
",1.4864,0.859057112908,3.933774024629303
"O=C1N=C(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)N=C2S[C@H]3CCCCCC3=C12
",3.0575,0.6887032952399998,3.6753883865162877
"CNC(=O)c1cccc(NC(=O)NC2CC[NH+](CCN(C)C)CC2)c1C
",0.08502,0.59475433788,3.3341448740790463
"O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1
",3.8027,0.651165921928,2.1036837798798
"COC1CCC(CC(=O)N(C)c2ccc(Cl)cn2)CC1
",3.2931,0.8412916169589999,2.486632278907921
"Cc1cc([N+](=O)[O-])c2c(c1C)[C@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2
",4.43314,0.482764554285,3.816359534064029
"Cc1c(C(=O)NCCCN2CCOCC2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12
",2.85992,0.612224803419,3.2293796561514005
"CC1=NN(c2ccc(C(=O)OCC(=O)Nc3cccc(C)c3)cc2)CC1
",3.37652,0.8223612506550001,2.18770100713518
"CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@H]1CCCN(C(=O)c2ccco2)C1
",2.0884,0.725910541924,3.102014077120483
"CC1(C)CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1
",1.8808,0.840462364873,2.386837203340603
"C[C@@H](C(=O)NC(N)=O)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1
",1.3524,0.707210219949,3.842123769599485
"C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCc2cc(F)ccc2C1
",3.7726,0.630376031599,2.6037883296137885
"CNc1cccc(CSC[C@H](C)CO)n1
",1.9849,0.782474465139,3.0071339919210778
"NC(=O)Cc1ccccc1NC(=O)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",1.8902,0.709030009879,3.1061072397688925
"Cc1ccc([C@@](C)(O)CNC(=O)C2=Cc3ccccc3OC2)o1
",2.3877200000000003,0.909370962614,3.243965210757098
"CCOC(=O)N/N=C1\CCCc2oc(C(=O)Nc3cccc4ccccc34)c(C)c21
",4.78002,0.584148641436,2.520326268874149
"CC(C)CC[NH+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
",1.42,0.8117508370379999,3.708619766970114
"Fc1c(I)ccc(Br)c1Cl
",3.8462,0.371710933613,2.7591344554329105
"C[C@@H]1CCC[C@@H](N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1
",0.5681,0.6748672885079999,3.079041929858402
"CC[NH+](CC)CC[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C
",-3.0457,0.5283995475509999,6.635502381051094
"O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cnc2ccccc2n1
",0.4914,0.7789298195029999,3.2953705315016566
"COc1ccc([C@@H](NS(=O)(=O)c2c(C)noc2C)C(C)C)cc1
",2.9756400000000003,0.866877959634,2.6481138116351275
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CN(C(=O)COc2ccccc2F)C1
",2.51822,0.6053076524859999,2.123847105102225
"CC(C)Oc1ncccc1CNC(=O)NNC(=O)c1ccccc1Cl
",2.6664,0.710090164911,2.162238049363454
"O=C(Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1
",5.0028,0.770587818731,1.708538050140394
"COc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1
",2.53746,0.825552058154,1.9138261230544698
"CC(C)(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)cc1
",5.1129,0.772967555836,2.824773297111081
"S=C1SCCN1CN1CCC[C@@H]1c1cccc(Cl)c1
",3.7681,0.760364673532,3.0607525738844337
"COc1cccc(N2CCN(C(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)c1
",3.1686,0.534236141525,2.1277638591771595
"CCc1cccc(OCCOc2ccccc2C(N)=O)c1
",2.8057,0.790571340826,1.7267859281244782
"C[C@@H](O)CN(C)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1
",0.3952,0.75007098867,3.9907567862008846
"CCCc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2
",-0.04182,0.775726363972,3.6692011852574895
"C[C@H](CNC(=O)NCCc1cccs1)Nc1ccccc1
",3.0904,0.726914681708,2.5119053294347555
"CCCn1c(C)nnc1S[C@@H](C(=O)N1CCCC[C@H]1C)C(C)C
",3.51422,0.727821071901,3.3253692025856734
"OCC[NH+]1CCN(C(=S)NCc2ccco2)CC1
",-1.1531,0.635499312873,3.929617496997832
"C[NH2+][C@H](c1cc(C)cc(F)c1)c1cscc1C
",2.78664,0.85720251112,4.017792566016872
"CCO/C([O-])=C1/C(c2ccc([N+](=O)[O-])cc2)=NC(=S)N[C@@H]1c1ccc(OC)cc1
",2.6303,0.335045166627,3.4125201291927194
"Cc1cc(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)c2c(C)noc2n1
",3.16724,0.7382373931020001,2.7672261925050994
"COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3Cl)S2)cc1OC
",3.9637,0.719671411406,2.9311139224806158
"CC(C)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
",-1.0721,0.526355102594,3.9847401755481333
"CN1C[C@H](C(=O)NCc2nc3ccccc3[nH]2)CC1=O
",0.6574,0.8766743029269999,2.6548188663107957
"COC(=O)c1ccsc1N1CC[C@@H](Nc2ccc(OC)c(F)c2)C1=O
",2.8998,0.8197420337960001,3.0259274939091885
"COC(=O)[C@]1(F)CCN(C(=O)c2csc(-c3ccc(C)o3)n2)C1
",2.43872,0.803702988479,3.2850053438931917
"CCOC(=O)[C@@H]1CCC[NH+](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C1
",-0.9183,0.681159553926,5.130798357224343
"CCC[C@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C
",0.5506,0.910917296101,2.691032425498556
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)c1ccccc1O
",0.5314,0.8486403330660001,4.234062407969448
"O=C([O-])[C@@H]1CS[C@]2(C(=O)[O-])CCC(=O)N12
",-3.0797,0.5161871018899999,4.814706779184988
"CCCC[C@@H](NC(N)=O)C(=O)NC(C)(C)c1nc(C)c(C)s1
",2.33834,0.7179448083,3.1472701946843644
"C[C@@H]1C[C@@]([NH2+]Cc2cccs2)(C(=O)[O-])CS1
",-0.1744,0.840627905727,5.138371751114018
"Cc1occc1-c1nnc(Sc2ccc(C#N)cn2)n1C
",2.8014,0.73448466825,2.6527936204321705
"C#CCNC(=O)COc1ccc(NC(=O)C(C)C)cc1
",1.4093,0.778734054179,1.9836550960907375
"CCC[C@@H](O)c1ccn(Cc2ccc(F)cc2F)c1
",3.6481,0.8535951854680001,2.9061813322958354
"Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3cccc(NC(=O)C(C)(C)C)c3)c12
",4.63702,0.630250816793,2.3900518105159687
"CC(C)NC(=O)N1CCN(C(=O)c2ccco2)CC1
",1.1554,0.883175373294,2.0034959681979565
"Nc1nc(C(F)(F)F)cc(=O)n1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
",1.5601,0.598855075745,2.7928943629430574
"Cc1noc(-c2ccc(N3CCC[C@@H](C(=O)N[C@@H](C)c4cccs4)C3)nc2)n1
",3.59532,0.6904726234399999,3.176277999915529
"CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C#N)c1C
",4.7345,0.644897748692,2.366612605391408
"O=[N+]([O-])c1ccc(CN[C@@H](Cc2ccccn2)C2CC2)cc1
",3.1007,0.621666337648,2.6152198346995217
"CN1C[C@H](NC(=O)c2cc(Br)ccc2F)CCC1=O
",1.9388,0.906669030736,2.621271245213107
"Cn1cc(C[NH2+]Cc2ccccc2C[NH+]2CCCCC2)c(C(C)(C)C)n1
",1.55,0.817338072484,4.351703294037465
"CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccc5nonc45)C3)CC2)cc1
",2.1749,0.4941488307850001,2.931908518324072
"N#Cc1ccccc1OCC(=O)NCCCN1CCOCC1
",0.77558,0.7658387577079999,2.013486337955989
"N#Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCCC2=O)cc1
",3.25058,0.918126489537,2.5223985378652323
"CC(C)(CNC(=O)NCCS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
",2.6148,0.809286645932,2.321809298831319
"CC(C)(C)c1n[nH]c(C(=O)Nc2sccc2C#N)n1
",2.28768,0.880266839075,2.887704268968305
"CCC[C@@H](C)NC(=O)[C@H](C)C[NH2+]C
",0.1205,0.625521848636,4.1561827542813
"CCOC1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)(F)F)CC1
",3.7162,0.783561820229,3.1145386877665047
"Cc1nc([C@@H](Cc2ccsc2)NCc2ccc(F)cc2)sc1C
",5.03414,0.648811908931,2.8721400466903955
"CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(C)cs1
",2.53472,0.8082897144419999,2.7530681154510277
"NC(=O)CCCNC(=O)[C@@H]1C[C@H]1c1cccc(Br)c1
",1.9343,0.789230143592,2.826595644544195
"Cc1cc(NC(=O)NCCOc2ccc(Cl)cc2)no1
",2.83692,0.8258509589920001,1.9398882650270668
"CC1(C)C[C@@H]1C(=O)NNc1cc(C#N)cc(Cl)n1
",2.09588,0.649973388695,3.3315069584497348
"Cc1cccc(OCc2nnc(SCc3nc(-c4ccco4)no3)o2)c1
",3.89232,0.433657971501,2.4855475713817423
"C[C@H](Nc1ncnc(N(CC#N)CC#N)c1[N+](=O)[O-])c1ccccc1
",2.41146,0.462601951968,3.1713477136894084
"COC(=O)C1=C(C)C(C(=O)[C@H](C)Nc2ccccc2OC)=N[C@H]1C
",2.3973,0.810846519598,3.4400979732468286
"CCCOc1ccc(CNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)cc1
",2.7062,0.813018605112,2.9753430038374735
"CN1CC[C@@H](Nc2ncccc2F)C1=O
",0.8633,0.797680163669,2.9018735523606374
"Cc1nc2ccccc2nc1COc1ccccc1C(=O)NN
",2.12072,0.439235498177,2.074146765980828
"CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(OC(C)C)cc1
",3.504,0.799036513144,2.6520908691688483
"Cn1cc(N2CC[C@@H](NC(=O)c3[nH]nc(C4CC4)c3Cl)C2=O)cn1
",1.2093,0.878158356075,3.4696235901791823
"COc1c(Cl)cc(C[NH2+]CC2CC[NH2+]CC2)cc1Cl
",1.0388,0.850022762041,4.46131304608862
"CCN(CC)C(=O)N[C@H](C)CCCC(C)C
",3.2526,0.700940972492,2.5871636341797792
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C
",3.8308,0.553226990501,2.836930248568964
"CCCNC(=O)c1cccn2c(=O)c(NC(=O)CC(C)C)cnc12
",1.8189,0.850585123136,2.3496013354585497
"Cc1csc([C@H](C)NC(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1
",3.57282,0.8404507455560001,2.872920457537038
"CCCCC(=O)N1CCN(C2CCCCC2)CC1
",2.6535,0.764941685221,1.911820159719728
"Cc1cc2c(cc1NC(=O)c1ccco1)n(C)c(=O)n2C
",2.03072,0.7867034194210001,2.194898527593974
"CN(C)[C@H]1CCC[NH+](C[C@@H]2CCC(C)(C)[C@H]2O)C1
",0.3924,0.780265201905,5.299245165119652
"Cc1ccc(C(=O)NCc2nc3ccccc3[nH]2)s1
",2.86282,0.763475720916,2.073457614853188
"CC/C(=C/C(=O)N(C)C[C@H](C)C(=O)NC)c1ccc(C)cc1
",2.62892,0.8186472915340001,3.0294488531387094
"C[C@H]1CCC[C@@H](CC[NH+]2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)C1
",2.1335,0.8449803358939999,4.663932130587729
"CCc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
",2.6863,0.478403797333,1.9349425324968053
"Cc1ccc([C@@H](CBr)CCC[C@H]2CCCO2)cc1
",4.82282,0.654285422652,3.0151244414025715
"COc1ccc(CNC(=O)N2C[C@H](C)O[C@@H](C)C2)c(C(F)(F)F)c1
",3.0328,0.905134670066,3.0058676773888413
"CCc1ccc2[nH]c(C)c(C[NH+]3CCC(C)CC3)c(=O)c2c1
",2.21372,0.8981898155339999,3.5796643001147963
"COc1cc(/C=N/n2cn[nH]c2=S)ccc1OCCc1ccccc1
",3.45299,0.510199061863,2.3973557672619954
"CC(C)[C@H](C#N)OC(=O)c1cccc(NC(=O)N(C)C)c1
",2.48508,0.8623637883140001,2.896202735307572
"Fc1cccnc1NC[C@H]1CN2CCC[C@@H]2CO1
",1.4958,0.891588212248,3.2700111836153667
"Cc1ccsc1[C@@H](C)NCc1c(F)cccc1OC(F)F
",4.6478199999999985,0.80060618471,2.9309132696008646
"CN(C[C@@H]1CCC[C@@H]1O)C(=O)NCc1ccc(-n2cccn2)cc1
",2.1747,0.886436313577,3.058270260357712
"CNC(=O)NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
",0.6565,0.473490168168,2.398791647877617
"COCC[NH2+]C[C@H](c1ccccc1)C1CC1
",1.39,0.697739810003,3.664670609812841
"CCN[C@]1(C(=O)OC)CCC[C@@H]([NH+]2CCC[C@@H]2CC)C1
",0.9076,0.7482242242239999,5.201522339856695
"CN(Cc1[nH+]ccn1C)C(=O)CCCC1CCCC1
",2.1581,0.778409202145,3.461036123011697
"CCC(=O)N(C)c1ccccc1C(=O)NCc1c(CC)nn(C)c1OC
",2.2939,0.825284361814,2.5810453074484934
"CCn1cc[nH+]c1CN1CCN(C[C@@H](O)c2ccco2)CC1
",0.7663,0.870419352239,3.861383639644577
"COc1ccccc1NC(=O)CNc1ccc(-n2nc(C)cc2C)c(F)c1
",3.68744,0.677242783496,2.06535652863964
"O=C([O-])c1cc(-c2cccc(Cl)c2)ccc1Cl
",3.0239,0.828591831057,2.1999248469796733
"CN(c1nc2ccccc2s1)C1CC[NH2+]CC1
",1.4583,0.881240964091,3.445592427994402
"CCCC1(C[NH2+][C@@H](C)c2cnc(C)nc2C)CCC1
",2.68824,0.852588969699,4.073061777757486
"C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)cc(Br)c1
",3.4399,0.8486821904199999,2.4933755025403403
"COc1cccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1
",3.4556,0.727015404477,1.871064697715104
"Cc1ccccc1[C@@H]1Nc2c(ccc(Cl)c2C)[C@@H]2C=CC[C@H]21
",5.78334,0.646368862131,3.3565756528716277
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@@H]3OC(=O)c4ccccc43)CC2)c(C)c1
",1.98134,0.57742644425,2.9153445682006747
"Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(OC(C)C)cc2)C[S@](=O)C3)cc1
",3.98252,0.667590114464,2.9518799999452754
"CCc1noc(C)c1C(=O)N1CCC[C@@H]1c1ncc2c(n1)CCN(C(C)=O)C2
",2.21732,0.809047343509,3.296397470499256
"C#Cc1cc(F)c(NC(=O)c2ccc(F)c(Cl)c2)c(F)c1
",3.9909,0.8057282290309999,2.2460865354119264
"Cc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1C
",4.24964,0.851717144937,3.3608290774761898
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc2ccccc2cc1OC
",3.3596,0.655969272359,2.0016374215212256
"C[C@@H](NC(=O)CSc1nc2ccccc2n1C)c1ccco1
",3.1358,0.725032574135,2.5647231314028196
"COc1ccc2c(c1)N(Cc1cccc(Cl)n1)C[C@@H](C)O2
",3.5311,0.793619542987,2.8236851528899902
"COC(=O)[C@@H](C)Oc1ccc(CNc2cc(F)cc(F)c2)cc1
",3.5172,0.808182254646,2.4223726515855013
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(N2CCCCC2=O)cc1
",2.73642,0.925698253916,2.627498482920176
"CC[C@H](Cc1ccc(C)cc1)NC(=O)NCC1(O)CCSCC1
",2.87342,0.742674406612,3.0409891160825406
"CCOc1ccccc1CNC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
",4.5284,0.403309399395,2.4606020714439936
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1ccc(NC(N)=O)cc1
",2.7467,0.743039759294,3.600896933994416
"Cc1ccc(NC(=S)N(Cc2ccccc2)CC(C)C)c(C)c1
",5.1584400000000015,0.7347170995929999,1.945614532589218
"C[C@@H](C[C@@H]1CCCO1)[NH2+]CCC[C@@H]1CCCC[C@@H]1O
",1.8387,0.6981146938609999,4.508816082395369
"COc1cccc(C[NH+](C)[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1OC
",3.0377,0.469454905799,3.995682104883969
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](Cc2nnc(C)n2C2CC2)C1
",0.91552,0.831553514094,4.6132263454428175
"Cn1cc([C@H]2SCC(O)=Nc3ncn(-c4ccc(F)cc4)c32)cn1
",3.1691,0.7649274675859999,3.8440837009963342
"COC(=O)C[C@@H](NC(=O)Nc1cccc(-c2[nH+]ccn2C)c1)C1CC1
",1.9694,0.790617150819,3.738072768634464
"C/[NH+]=C(/NCc1ccc(C)s1)NCc1nnc2n1CCCCC2
",0.32022,0.569560917472,3.31393288434008
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCc2cccc(C)c21
",4.07104,0.735362782141,2.2678874355925185
"CCN(CC#N)C(=O)c1cnn(-c2ccncc2)c1C
",1.5614,0.7965467587909999,2.4901061800068227
"Cc1cc(C)c2c(c1)OCC[C@H]2[NH2+]CC/N=C(\O)c1ncccc1O
",1.79584,0.441962024463,4.099651815221678
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N2CC[C@H](C)[C@H](O)C2)C1
",1.6834,0.82505286514,3.370066218556006
"NC(=O)C[NH+]1CCC(NC(=O)CCc2cccnc2)CC1
",-1.337,0.6404719059130001,3.469559774278322
"CCOC(=O)N[C@H]1CCCN(C(=O)c2ccc(OC(F)F)c(OC)c2)C1
",2.6473,0.82783186256,2.5975902526907126
"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2ccccc2)Cc2ccc(Br)cc2)cc1
",3.86492,0.390648979964,2.4190114506019
"CC[C@H]1C(=O)NC(C)(C)C(=O)N1C[C@]1(C)CCCO1
",1.0711,0.8439060955390001,3.9231172871635063
"CN[C@]1(C(=O)OC)CCC[C@@H]1CCn1cc(Cl)c(C)n1
",2.16632,0.849503588436,3.715558931296984
"CCc1ccsc1CNC(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",3.3009,0.8041566601540001,2.8524660988445567
"Cc1ccc(OCCCC(=O)NCc2ccco2)c(C)c1
",3.37184,0.7790608020890001,1.8734974665860165
"Cc1cccc(S(=O)(=O)Cc2ncoc2C(C)C)c1
",3.08032,0.852095367863,2.6707510145304347
"COc1cc(Br)cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
",4.48792,0.340752440533,2.119536064345104
"C[C@@H]1CCCC[C@@H]1[NH+]1CCC(NCCc2nncn2C2CC2)CC1
",1.3711,0.83600271868,4.5499545412941655
"CCCC[NH+](Cc1nc(-c2ccsc2)no1)[C@H]1CCS(=O)(=O)C1
",1.1702,0.815820841863,4.497769202585674
"CCN(CC)c1ccc(/C=N/c2ccccc2C(N)=O)cc1
",3.3823,0.8143269430140001,2.2424563596681484
"CC[NH2+][C@H]1CCC[C@@H](Oc2ccc(C(C)C)c(C)c2)C1
",3.39172,0.8589308224150001,3.926184510717564
"CCC[C@H]1CN(C(=O)[C@H](C)NC(=O)C2CCC2)CCO1
",1.3187,0.8363496637989999,2.942568441786495
"CC[C@@H]([NH2+]Cc1ncccc1F)c1cc(C)ccc1OC
",2.75242,0.8830228955089999,3.5548895857452703
"NC(=O)c1oc2ccccc2c1NC(=O)C12CC3CC(CC(C3)C1)C2
",3.6866,0.870294871277,3.5911750883342077
"CSc1ccc(Cl)c(C(=O)Nc2cccc(Cl)c2)c1
",4.9676,0.7767328271230001,1.76667710027343
"Cc1cc(C(=O)C[NH+]2CCCC[C@@H]2C)c(C)n1CC(F)(F)F
",2.30724,0.84899448769,4.414594247033278
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",3.38152,0.8066793818250001,2.8591510248583014
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",2.3977,0.850411942805,2.7105589039025144
"COc1ccccc1CNC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)c1ccc(F)cc1
",0.07972,0.530264287422,3.4023322689365965
"CSC[C@H](C)N(C)C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
",4.5455,0.804426757206,2.828421930431654
"CCOC(=O)c1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)sc(C)c1C
",2.28504,0.485074997658,2.480958247777
"O=C(NCCNC(=O)C1CCCCC1)c1cnn(C2CCCCC2)c1
",2.8146,0.7726912710639999,2.2918177272198466
"CC(=O)N(C)c1cccc(NC(=O)N2CC[C@H](C)C[C@H]2C)c1
",3.3216,0.8945870042299999,2.9949804791062884
"O=C(Nc1ccc(Br)cc1Cl)C(=O)N1CCC(O)CC1
",2.0243,0.75568498764,2.1707166345522757
"CC(C)[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1nc2ccccc2[nH]1
",4.2010000000000005,0.440330621523,2.7796793269693083
"C/[NH+]=C(\NCc1ccnc(OC)c1)NCc1ccc(C)cc1C
",0.65284,0.570497880723,2.946122731553716
"NC(=O)Nc1ccc(NC(=O)CCc2ccc(F)cc2)cc1
",2.8876,0.7866756040270001,1.633475714506856
"O=C(Cn1nccc1-c1ccncc1)Nc1cccc(C(=O)NC2CC2)c1
",2.476,0.7052927476540001,2.2080295121338818
"Cc1c(C(=O)Nc2ccc(CNC(N)=O)cc2)cnn1-c1cccc(Cl)c1
",3.2547200000000003,0.619454723136,2.049621103538426
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",2.637,0.7276724486759999,3.0758552705040394
"Cc1noc([C@H]2CCCCN2C(=O)NCc2ccc(F)cc2)n1
",2.95392,0.935385395858,2.6227351515854997
"C[C@H]1SCCC[C@@H]1NCc1[nH+]ccn1C
",1.2129,0.849986808627,5.116101725517725
"COc1ccc(C)cc1Nc1nncc([O-])n1
",1.0058200000000002,0.860111964501,2.797477158763632
"C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCC[C@H](C(N)=O)C3)c2C1
",4.6952,0.614423727392,3.203427074200244
"CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2O)C1
",2.9778,0.813053602846,2.4131681186184686
"COc1ccc(NC(=O)[C@@H](c2ccccc2)C(C)C)cc1NC(C)=O
",4.0319,0.803992949013,2.3423148422130566
"O=C(COc1ccccc1)N1CCN(Cc2cnc3ccccn23)CC1
",2.0575,0.709946400107,2.1741961228302937
"CS[C@@H]1CC[C@@H](NC(=O)CCn2cc[nH+]c2C(C)C)C1
",2.216,0.8771416219429999,4.483403192036245
"CCOc1ccccc1N1CC[NH+](CC(=O)NC2CC2)CC1
",0.0688,0.8031496593899999,3.259784895648295
"OCC[NH+](CCO)Cc1csc2ccccc12
",0.2708,0.7073396811049999,3.745059360490477
"N#CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21
",2.39088,0.7288280315090001,2.4322769972248683
"Cn1cc([C@H]2CC(=O)NC(=O)[C@@H]2c2ccccc2)cn1
",1.334,0.845846108466,3.1632642533433595
"CCOC(=O)N1CCC([NH2+]C[C@@H](C)c2nc(-c3ccccc3)no2)CC1
",2.0244,0.857016850961,3.542671021921482
"C[C@@H]1SCCN(Cc2cc[nH]c2)[C@H]1C
",2.3405,0.8086322315440001,3.921578861457825
"COc1cc(OC)cc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)c1
",3.5374,0.908334715545,2.6309022521772167
"CC[NH2+]Cc1sc(N2CCC(CC)CC2)nc1C(C)C
",2.9762,0.8665605852830001,3.4572081030837456
"CNC(=O)c1cccc(COc2ccc(Cl)cc2C=O)c1
",3.0911,0.852929250791,1.91398729709449
"CN(CC(=O)N1CCOC[C@@H]1C1CC1)c1ccccc1[N+](=O)[O-]
",1.6684,0.614363928112,2.9983704881239603
"COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
",3.6333,0.815640893064,2.4343201442000737
"CN(C)c1cc(CNC(=O)N2CCC[C@H]2CO)c2ccccc2[nH+]1
",1.3862,0.899827599808,3.747970942782681
"CC(C)=C[C@H]1[C@H](C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C1(C)C
",2.624,0.771213463286,4.485415944693333
"Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccs3)c3ccc(C)c(C)c3)cc2c1
",5.36186,0.48293590187,2.35193527799402
"Cc1c(C(=O)[O-])nnn1-c1cccc2c1CC[NH+](C)C2
",-1.48998,0.765162712097,4.47797326191519
"CC1=NN(c2ccc(C(=O)NCCNc3ncccn3)cc2)CC1
",1.9045,0.7980251729790001,2.4435255512427663
"C[C@H]1CCC2=C3C(=O)N=C(c4ccc([N+](=O)[O-])cc4)N=C3S[C@H]2C1
",3.5121,0.594488237108,3.9182991114299126
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)CCC2
",1.1903,0.6265009961069999,4.726605082483468
"C[C@H](NC(=O)Cn1ccc2ccn(Cc3ccccc3)c2c1=O)C1CC1
",2.766,0.7397018856470001,2.7725479449984043
"N[C@@H]1NC2=NC(=O)CC=C2S1
",-0.2222,0.543231583604,4.737730702501948
"CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Br)n1N
",4.3408,0.407206210275,2.4120273146836184
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cnn(Cc2cccc(F)c2)c1
",4.7833,0.610576049561,2.5314814619071786
"Cc1ccnc(Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])c1
",4.36792,0.482873088966,2.3916954536364727
"O=C(C[N+]12CCC(CC1)[C@@H](CO)C2)c1ccc(Br)cc1
",2.4807,0.675419919267,4.007296878918588
"C[NH2+]C[C@H]1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)C1
",0.8807,0.655585576192,3.6662766913515283
"CC[NH+]1CCN([C@H](C)CNC(=O)[C@H](NC(C)=O)C2CCCC2)CC1
",-0.5936,0.604838151964,4.274349948871663
"O=C(CNC(=O)C1CCCCC1)NNC(=O)COc1ccccc1Cl
",1.5627,0.670728091768,1.9702785384518329
"CC(C)[C@@H](C)SC[C@@H]1CSc2nnc(-c3cccnc3)n21
",3.7646,0.814194658161,3.8073984346593934
"C[C@@H](NC(=O)c1ccc(Cl)o1)c1cccc2ccccc12
",4.5772,0.73515486402,2.433567460582296
"O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)Nc1nnc(C2CCCCC2)s1
",3.2501,0.466838864565,3.714894518477127
"c1ccc(-c2ncc(CNC3CC[NH+](C[C@@H]4CCOC4)CC3)s2)nc1
",1.3785,0.8269265163799999,4.1164503070960015
"C[C@@H](c1ccccc1F)N1CCN(c2ncnc3c2cnn3C)CC1
",2.3856,0.733049647234,2.7992389224806167
"Cc1nnsc1C(=O)N1CCC[C@H]2C[NH+](Cc3cc4ccccc4s3)CC[C@H]21
",2.77082,0.714265611581,4.4841363881899365
"O=C(NCc1cc2ccccc2[nH]1)C1CCN(c2ccc(Cl)nn2)CC1
",3.1441,0.7304446745409999,2.3371049955365373
"C[C@@H]1CC(C(=O)Nc2cccc3c2CCCC3)C[C@@H](C)O1
",3.7075,0.8750720180570001,3.045324588505548
"COCCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(Br)cc1
",4.44562,0.524774475066,2.7370724461565104
"C[C@@H]1CCCC[C@H]1N(C)C(=O)Cn1c(=O)[nH]c2ccccc21
",2.3667,0.946632439383,3.0535264840690686
"O=C(CCNS(=O)(=O)c1ccccc1Cl)NC1CCCCCCC1
",3.2375,0.791675907866,1.9732006772931852
"C[C@H]1CCc2sc(C(=O)NNC(=O)c3cc(C#N)cs3)cc2C1
",2.88088,0.8147543596019999,3.1510170450766246
"COc1ccc(NC(=O)CC[NH+]2CCC[C@@H]2C(=O)NC2CC2)cc1
",0.3497,0.689813815852,3.8546658535113623
"COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1O
",2.15,0.496996905212,2.299123933339601
"C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NCc1nc2ccccc2n1C
",3.9638,0.706060711171,2.5020147466564406
"N#CCCN(CC1CC1)C(=O)c1nc(C2CC2)n2ccccc12
",2.97758,0.8157910476119999,2.682464270015254
"CCOc1cccc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1
",1.7527,0.8479974549320001,2.979034587072324
"Cc1cn2c(=O)c(C(=O)N[C@@H](C)C(=O)N3CCCC[C@@H]3C)cnc2s1
",1.58372,0.90658650914,3.317266618965739
"CCc1cc(NC(=O)C(=O)N2CC=C(c3cc(C)cc(C)c3)CC2)n(C)n1
",2.85374,0.843399304477,2.7683456541457137
"O=C(Cc1cn2ccsc2n1)NCC1CCC1
",1.8546,0.904499632857,2.4450354986380454
"CN1CCc2c1[nH+]c1c(c2N)CCCC1
",0.954,0.693579840126,4.02487301146939
"Cc1ccc(OCc2nc(C[NH2+][C@H]3CCc4ccccc43)cs2)cc1
",3.78142,0.71195905127,3.3959601283018213
"CN(C(=O)c1cccc(Br)c1)C1CCCCC1
",3.8538,0.785627017132,1.8758973510713268
"CCn1cc(CNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2cccc(F)c2)cn1
",-0.3681,0.641433525134,4.167548997843468
"Cc1ccc(C(C)C)cc1OS(=O)(=O)c1cccc(C(=O)N(C)C)c1
",3.58792,0.7447185006300001,2.1498730501835297
"COc1cn(CC(=O)Nc2cccc(C)c2)c(C[NH+]2CCC(C)CC2)cc1=O
",1.61882,0.802410835334,3.364098683903169
"COC(=O)c1cc(C(C)C)nc2c1c(-c1cccs1)nn2[C@H]1CCS(=O)(=O)C1
",3.4294,0.589445546759,3.272698189546518
"C[C@H](CC(C)(C)c1ccccc1)NC(=O)Cc1ccc(S(N)(=O)=O)cc1
",2.7491,0.7766298023520001,2.5418339688337253
"C[C@H](NC(=O)N1CCC[C@H](CO)C1)c1ccc(OC(F)F)cc1
",2.7629,0.868689501288,2.8743898756625974
"CCOC(=O)c1cc(C(=O)N2CCC[C@@H](C)C2)cc([N+](=O)[O-])c1
",2.6436,0.481429519053,2.5037417449920945
"C[NH2+]C1CCC(N(C)C(=O)Cc2cccc(F)c2F)CC1
",1.4701,0.906493891597,3.210093753058163
"O=C([O-])CC1(CC(=O)NNc2ccc([N+](=O)[O-])cc2)CCCC1
",1.1284,0.580281656422,2.8504996287430657
"CCC[C@H](C)[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCCCC1
",2.3622,0.82539469473,3.5352824571282686
"COc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1C
",2.24322,0.7646757935430001,2.0129051103880773
"COc1ccc(CNC(=O)CCC(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1
",2.4451,0.608300275188,2.2510175497562432
"COc1ccc(OC)c(NC(=O)c2cccc3cccnc23)c1
",3.5043,0.7829371208560001,1.7809754373094968
"C[NH+](C)Cc1cc(CNC(=O)[C@]2(C)CC2(Cl)Cl)ccc1F
",1.6703,0.79594681365,3.8554090689739056
"NC(=O)c1cc([N+](=O)[O-])cnc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
",1.2872,0.5078429130569999,2.4139831215857392
"COc1ccc(S(=O)(=O)Nc2ccc(Cn3cccn3)cc2)cc1C
",3.04922,0.727398057639,1.992820466945872
"C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)[C@H]1CC[NH2+][C@@H]1C
",2.4846,0.912955791461,4.2485937321019485
"O=C(c1cccc(Cl)c1Cl)N1CCN(CN2CCOC2=S)CC1
",2.3258,0.76042464867,2.525632080666142
"COc1ccc(C(=O)NCc2csc3ccccc23)cc1
",3.8399,0.769375253455,1.7572915397259905
"COCCCN1C(=O)c2ccc(C(=O)N3CCCCc4ccccc43)cc2C1=O
",3.3022,0.568350150501,2.181547776016128
"COC[C@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(F)c(F)c1
",2.75228,0.8048197337019999,2.654152329074023
"OCCN/N=C/c1cc(Cl)cc(Cl)c1O
",1.6148,0.434988416566,2.6775357454455677
"C[C@@H]1CCC[C@H](NC(=O)[C@@H](C)[NH+]2CCN(c3ncccn3)CC2)[C@@H]1C
",0.5109,0.850662270319,4.5373275802085296
"CCc1cccc2c(CC(=O)N(C)[C@H](C)Cc3ccccn3)c(C)[nH]c12
",4.06582,0.702431226122,2.9544010535337044
"CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)NCCc1ccccn1
",2.0503,0.914511425038,2.826807988123962
"O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(CN2CCOCC2)c1
",4.0068,0.823553429322,1.9133243130997182
"CC[C@@H]1CCCCN1c1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
",3.8983,0.628317079344,2.9305164769160665
"C[C@@H](Sc1nnc(Nc2ccccc2)s1)C(N)=O
",2.2476,0.822876457267,2.530491347590006
"C[C@@H]([NH2+][C@@H]1CCC[C@H](O)C1)c1cc(F)ccc1O
",1.4592,0.772227177322,4.313800644753709
"CCc1nc(CN/C(=[NH+]/C)N2CC[NH+](CC(C)C)CC2)cs1
",-1.2819999999999998,0.492815652262,4.614668766616038
"COC(=O)NC(=O)C[NH+]1CCN(CCO)CC1
",-2.9382,0.515789096058,3.92857885679964
"Cc1ccc2nc([C@H]3CCCN(C(=S)Nc4ccc(Cl)cc4)C3)[nH]c2c1
",5.10112,0.578980594086,2.6813110219214806
"C[C@H]1CCCCN1C(=O)CS(=O)(=O)Cc1ccc(C(=O)N2CCCC2)cc1
",2.2384,0.7720498887549999,2.6490334861986757
"C[C@H](O)C[C@@H]1CCCCCN1C(=O)C1CCCCC1
",3.1088,0.842355421636,2.902391193649178
"Cc1nc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)sc1-c1ccccc1
",2.46922,0.912653205472,4.414951159332829
"C[C@H]1[C@@H](Cl)CC[C@H]1C[C@@H]1Cc2ccccc2S1
",4.747,0.6657781225339999,4.113336823323081
"COc1ccc(CNC(=O)C(=O)N2CCCC2)cc1
",0.9338,0.8367376933409999,1.7663156101911852
"O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)s1
",2.9713,0.938722925271,2.6074013596794963
"Nc1c(Cl)ncnc1NC[C@H](O)CO
",-0.5227,0.527420935283,3.0336245472997554
"Cc1ccc(OC(=O)C=C2CCSCC2)cc1
",3.35382,0.447366589158,2.650187460961435
"Cn1ncc2c1CCC[C@H]2NC(=O)N1CCc2ccc(O)cc2C1
",2.271,0.846133591213,3.002233533772253
"O=C(NCc1ccccc1Cn1cncn1)c1ccc(=O)[nH]c1
",0.9447,0.7442803946459999,2.263875708679919
"CCOC[C@H]1CCN(C(=O)CCSc2ccccc2F)C1
",3.1929,0.713667401427,2.6741466913515275
"C[C@@H]1CN(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@@H](C)O1
",2.4803,0.6360100896940001,2.9405097357484493
"O=[N+]([O-])c1c(NNc2ccccc2)ncnc1Sc1ccc(Cl)cc1
",4.6284,0.35301186187100003,2.366205082330488
"O[C@H](Cn1cccn1)C[NH+]1CCCCC[C@@H]1/C=C/c1ccccc1
",1.7849,0.855857012343,4.387193008667306
"O=C([O-])[C@@H]1C[C@@H]1c1cccc(F)c1
",0.6791,0.681196605044,3.3057114873129745
"Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1
",4.17894,0.850548479957,2.764693016817736
"CC[C@@H](c1ccccc1)[C@@H]1CCC[NH+]1CC(=O)NC(C)C
",1.7521,0.8279414301770001,4.3638867896502855
"CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@@H]2c1cc2ccc(OC)cc2[nH]c1=O
",2.72832,0.621383408501,3.4845858948663397
"C[NH2+][C@H]1CCN([C@@H](C)[C@@H]2CCCO2)[C@H](C)[C@@H]1C
",0.846,0.805912463339,5.16157911510498
"CC(C)(C)c1nc(CN2CCN(C(=O)c3cc(F)ccc3F)CC2)no1
",2.6033,0.8354489602930001,2.3612121817713536
"CCCC[NH+]1CCC(NC(=O)NC[C@H]2C[C@]23CCc2ccccc23)CC1
",2.0371,0.721001078833,4.832318467727653
"N#Cc1ccccc1Oc1ccnc(C(=O)NCc2ccccc2)c1
",3.67558,0.7536513561920001,1.9676090865454512
"Cc1cccc(N2CC[NH+](CCCNc3cnccc3C#N)CC2)c1
",1.4688,0.792371731516,3.507197073900562
"Cc1cnc(-c2cccc(NC(=O)c3c(C)nn4cccnc34)c2)o1
",3.2534400000000003,0.611751600379,2.5265896977151048
"Cc1ccc(C(=O)Cc2ccc(F)cc2F)cc1[N+](=O)[O-]
",3.60682,0.478513014896,2.000460624480752
"CN[C@@]1(C(N)=O)CCC[C@@H]([NH+](C)C)C1
",-1.483,0.550710765072,4.962397333391296
"Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2s1
",4.42012,0.637247578479,2.5925723076375835
"CCOc1ccc([C@H]2CCCN2C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1
",4.7102,0.701242972625,2.7471508239285622
"CCc1nc(C)c([C@H](C)[NH+](C)CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)s1
",1.2819999999999998,0.768007859234,4.536445696932796
"CNC(=O)[C@@H](C)C[NH+](C)CCN1C(=O)c2ccccc2C1=O
",-0.8206,0.706203798307,3.8821612483370593
"CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3nc(C)sc3c2)cc1
",3.95722,0.7362212261,3.0407460072047154
"COc1ccc(C)cc1[C@H](O)[C@H](C)OC
",2.07192,0.830058948767,2.887225240723449
"Cc1ccccc1C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O
",3.22072,0.6808564369300001,3.481291572336884
"C[NH+](Cc1cccs1)Cc1nc2c(s1)CCCC2
",2.2983,0.910288524656,4.050115594153654
"C[C@@H]([C@@H](C)S(C)(=O)=O)[NH+](C)Cc1ccc([S@](C)=O)cc1
",0.2603,0.8381484925660001,4.766911541040127
"CCn1nc(C)c(CNC(=O)N[C@H](C)CCSC)c1C
",2.46064,0.8122770741390001,2.8771137381056686
"CN(CCCOc1ccc(F)cc1)C(=O)c1cccc[n+]1[O-]
",2.0002,0.468196934068,2.361589114010579
"C[C@H]1[C@@H]([NH3+])CCN([C@@H]2CC[NH+]3CCCC[C@H]23)[C@H]1C
",-0.4631,0.676678288038,6.268373798138352
"CC[C@@H](COC)NC(=O)c1sc2cccc(C)c2c1Cl
",4.017919999999998,0.873134321643,2.8060272579191885
"C[C@H]1c2nc3ccccc3n2[C@H](CC(=O)NCCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
",5.0832,0.3797903258250001,3.1406338198954566
"Cc1cccc(C)c1OCC(=O)NCCCn1ccc2ccccc21
",3.84344,0.645234393966,2.0375454669458737
"COC(=O)[C@@H](C)N1CCN(CCOC(C)C)CC1
",0.5905,0.664694080268,2.5776434576648057
"COCCCC(=O)N(C)C1CCC2(CC1)OCCO2
",1.5571,0.7185014591169999,3.0764212452131066
"COC[C@](C)(NC(=O)c1ccc(=O)n(C)c1)c1ccccc1
",1.6769,0.921074090349,2.8332735907795072
"CC[C@H](CO)NC(=O)N[C@@H](c1cccc(F)c1)c1nccn1C
",1.7187,0.763984380404,3.088522808354904
"CCc1cnc(NC(=O)c2ccc(CS(C)(=O)=O)o2)s1
",2.0954,0.916251210323,2.498220970216611
"O=C(c1cccc(I)c1)N1CCC[C@H]1c1ccccc1
",4.2685,0.687147243991,2.288175895488516
"N#Cc1ccccc1C(=O)N1C[C@@H](C[NH+]2CCCCCC2)[C@@H](CO)C1
",0.69768,0.861034511399,4.242138358096175
"O=C1OCC[C@H]1Sc1nc2ccccc2c(=O)n1Cc1ccco1
",2.4454,0.535301343167,2.847550380403882
"NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4n3C(F)F)cc2)cc1
",3.9981,0.469963838437,2.183366833575871
"C[C@H]1CC(=O)N(Cc2ccc(F)cc2F)C1=O
",1.8598,0.7433760202709999,2.5921873785124223
"COc1ccc(NC(=O)C(=O)NC[C@H](c2ccccc2)[NH+](C)C)cc1Cl
",1.2891,0.672777028047,3.2134267911522496
"C[NH2+][C@@H](C)c1ccc(SC2COC2)c(F)c1
",1.5708,0.874883646186,4.139013434379579
"Cc1ccc([C@@H](O)CNC(=O)C(=O)Nc2cccc(N3CCCCC3=O)c2)o1
",1.89322,0.684960535597,2.8324864675781267
"COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)s2)c1
",4.9647,0.484266302981,3.0143347620847774
"CCc1c(C)sc2c1c1nc(Cc3ccccc3)nn1c(=O)n2CC
",3.58722,0.549952181446,2.611624583955624
"COc1cc2c(cc1/C=C1\SC(=S)NC1=O)OCO2
",1.9127,0.6682499847119999,2.550541251216826
"C[C@H](N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cncc(F)c1
",3.3302,0.916202924032,3.0759055339466204
"O=C(Cn1cc(NC(=O)[C@H]2C[C@H]2c2ccco2)cn1)NC1CCCC1
",2.2771,0.844334975369,3.1766846700034463
"COc1ccc(NS(=O)(=O)c2ccc3c(c2)NCCS3)cc1Cl
",3.667,0.8359707293359999,2.3806074652815266
"CC(C)OC1CCC([NH2+][C@@H](C)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
",3.4367,0.607597945401,3.9025690323707263
"CCS[C@@H]1CC[C@@H](N(C)C(=O)Nc2ccc(CC#N)cc2)C1
",3.89058,0.8667861105700001,3.36783194312614
"C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH3+]
",-1.1017,0.604366951492,4.237762554295112
"FC(F)(F)Oc1cc(Br)c2nc([S-])sc2c1
",3.8632,0.718191742269,3.4340629655093338
"COc1cc(C)c(NC(=O)N2CC[NH+](CC3CCCCC3)CC2)cc1OC
",2.32492,0.8304021247769999,3.202395891907952
"COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OC[NH+](CC(C)C)C4)cc1OC
",3.17642,0.690048024529,3.8191716091520536
"S=C(N/N=C\c1ccc2c(c1)OCO2)NC1CCCCC1
",2.546,0.509546641717,2.2796021812262146
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc(C)nc2sc3c(c12)CCC3
",4.52452,0.246331802182,2.9364051256355697
"C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c1
",3.4923,0.5356394184009999,2.3879553514195098
"C[NH+](C)CCCn1c(=O)[nH]c2sc3c(c2c1=[NH2+])CC(C)(C)OC3
",-1.5632,0.668125518508,4.395847465281526
"CNC(=O)NCC(=O)N1CCN(c2ncccc2Cl)CC1
",0.3126,0.861642538373,2.1514065930527693
"COc1ccccc1CC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(C)=O)C2
",2.296,0.7967559912759999,2.984471050827981
"O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)[O-]
",0.9634,0.851694134195,4.54806173606192
"CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
",3.911,0.8561275401620001,2.3887671757676348
"Cc1ccccc1C1(CNC(=O)N[C@@H](CCO)c2cccs2)CC1
",3.51102,0.703264479471,2.947893340972726
"CC[C@@H](Br)C(=O)Nc1cccc(Cl)c1Cl
",4.1054,0.805046859346,2.503238497415584
"C=CCNS(=O)(=O)c1ccc2c(c1)OCCO2
",0.9221,0.82471773174,2.197451197225172
"COc1cccc(CNC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)c1OC
",4.43222,0.625135160407,2.6526124692553488
"Cc1cc(NC(=O)NCCc2cc(F)cc(F)c2)ccc1C(=O)NC(C)C
",3.77562,0.6978130646699999,2.0821563152683744
"CCN(CC(C)(C)O)C(=O)CCc1cccnc1
",1.6336,0.84175807491,2.347501454249372
"CC(=O)Nc1cccc(CNc2ncc(Cl)cc2F)c1
",3.4446,0.8885691930580001,2.038103432754074
"CCCCN/C([O-])=C(\C#N)C(=O)Cc1cccc2cccnc12
",1.83158,0.367159255891,2.8989158676483893
"OCC(CO)(Cc1ccc(Cl)cc1)c1ccccc1
",2.8051,0.875974507003,2.1840361230116976
"CCOC(=O)c1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc([N+](=O)[O-])cc23)cc1
",3.5411,0.468540218549,3.970590447411572
"O=C(Nc1ccc(F)cc1)c1cn(Cc2ccccc2)nc1-c1cccs1
",5.0513,0.507312335095,2.001155367875022
"CC[C@](C)([NH3+])C(=O)N1CCN(C)C(=O)C1(C)C
",-0.5238,0.73579504735,3.997542103564924
"Cc1cc([C@@H]2CCCN(C(=O)CC3=CCCCC3)C2)n[nH]1
",3.31462,0.8516414177680001,3.1788314328395484
"CCNC(=O)COc1ccc(NC(=O)c2cc(F)cc3[nH]cnc23)cc1
",2.4692,0.631673885189,2.2254991360333065
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)NC1CCCCCC1)C2=O
",3.21022,0.649877216938,2.037586447444248
"Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c(C)o1
",0.98744,0.900804082218,2.790298415489458
"C[NH+]1CCC[C@@H](CNC(=O)[C@](C)(N)C(F)(F)F)C1
",-0.693,0.6620184278069999,5.086542353428014
"CC(C)n1c(CCNC(=O)C2=CCCCO2)n[nH]c1=S
",1.87459,0.818962193189,3.0394177184683606
"CCCO[C@@H]1CCC[NH+]([C@@H]2CCC(C)(C)[C@@H]2O)C1
",1.0098,0.79806666662,5.193867739687942
"O=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)N1
",1.3581,0.612915790761,2.645044385267932
"CC(=O)c1c(C)nn(-c2ccc(O[C@@H](C)C(N)=O)cc2)c1C
",1.94434,0.859809272796,2.592560456789297
"COc1ccccc1[C@H](C)N1CC[C@H]([NH3+])[C@@H](C)C1
",1.7085,0.892589774276,3.7436077216767862
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C[NH+]3C[C@@H](C)C[C@H](C)C3)CC2)c(C)c1
",2.07806,0.6801254572609999,4.232281412086113
"COC(=O)Nc1cccc(NC(=O)c2ccc(O)c(Cl)c2)c1
",3.4762,0.789954501575,1.805840633353215
"COC[C@@H](C)N1CCN(C(=O)Cn2ccccc2=O)CC1
",0.0274,0.790008749022,2.6605923236852966
"C[C@@H](Nc1nc2ccccn2c1[N+](=O)[O-])[C@H](O)c1ccc(F)cc1
",2.9156,0.549361822587,3.2583398455421566
"Cc1ccc([C@H]2NCCC3=c4cc(C)ccc4=[NH+][C@@H]32)cc1
",0.27114,0.787120908854,4.117443289640479
"Cc1ccc(SCc2ccc(C(=O)NCc3ccccn3)cc2)cc1
",4.61232,0.6321625283250001,1.838204450086021
"Cc1cccc(N(CC(N)=O)[C@H]2SC(=O)N(C)C2=O)c1
",0.93802,0.905987458324,3.216311174003104
"O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(S(=O)(=O)c2cccs2)CC1
",-1.0741,0.725554227157,3.2246318789977853
"Cc1cc(C(=O)CSc2nccn2C)c(C)n1Cc1cccs1
",3.92324,0.48519541113,2.4185437966424725
"Cc1nc(N2CCCC2)c2c(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)oc2n1
",4.36406,0.561791847636,2.5628851574424285
"CCOc1ccc(Nc2ccnc(C(C)(C)C)n2)cc1
",3.9164,0.8848196051430001,2.0902515096771523
"CN1C(=O)c2ccc(NC(=O)CNc3cccc(C(F)(F)F)c3)cc2C1=O
",2.9818,0.795362618748,2.14131120092326
"COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](O)c1cccc2ccccc12
",3.4771400000000003,0.666271363134,2.5795884173727655
"CCCCC[C@@H](C)n1c(=S)[nH]c2c(C)ccnc21
",4.54361,0.60638005326,3.1288052661420425
"N#CC[C@@H](SCCO)C(=O)/C=N/N1CCOC1=O
",0.00128,0.672497197025,4.184131419988197
"[NH3+]C[C@H]1CCCN1c1cnc2cc([N+](=O)[O-])ccc2n1
",0.7487,0.668307605925,3.4121014574039132
"COCC[C@H](C)C(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1
",-0.6249,0.783105102397,4.241622148080201
"COc1ccc2oc(CN3CCO[C@@H](C#N)C3)cc2c1
",2.16578,0.8594669184739999,3.0932461872657036
"Cc1cc(NC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)ccc1N(C)C
",4.56412,0.8409312509739999,2.6858557996333143
"CCOC[C@H]1CC[NH+](Cc2cccc(-c3ccncc3)c2)C1
",2.1899,0.887218341611,4.033252431769011
"CNC(=O)[C@@H]1CCCN1C(=O)Nc1cnn(C(C)(C)C)c1
",1.3804,0.87352010937,2.95143414074424
"Cc1ccc([C@H](C)NC(=O)N(C)CC[C@H]2CCCC[NH+]2C)cc1F
",2.29382,0.851934850358,4.276917966807757
"CC[C@]1(C)C[C@](O)(Cc2cccc(O)c2)CCO1
",2.6449,0.8637071546170001,3.3780350094499085
"COC(=O)CNc1ccc(Br)c2ccccc12
",3.1872,0.8706177393960001,1.9145569664559419
"CS(=O)(=O)C[C@@H](NC(=O)NCc1cccs1)c1ccccc1
",2.3332,0.849742154302,2.628555460364179
"CCO[C@@H]1C[C@@H](NC(=O)N2CCN(C(=O)c3ccco3)CC2)C12CCCC2
",2.4848,0.876503388767,3.818773846984605
"CC[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(F)cc1Cl
",0.2109,0.762358902853,4.2404847211315415
"CC(=O)Nc1nc2ccc(NC(=O)c3cccc4cn[nH]c34)cc2s1
",3.3833,0.516385684369,2.268633928484334
"CC(C)(C)c1ccc(C(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1
",3.4643,0.893646763673,2.180861126286532
"COc1cc(C[NH2+][C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c(Cl)cc1O
",3.51202,0.661145931936,3.56557857121892
"CN(Cc1cccc(-n2cccn2)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1
",3.4377,0.481306150874,2.3547231632794663
"CC(C)(C(=O)NOCc1nnc(-c2ccccc2)o1)c1ccccc1
",3.2622,0.687184175293,2.3509916207920285
"C[C@@H]1CN([C@@H]2CCC(=O)C2)CC(C)(C)O1
",1.6073,0.6654215809189999,3.6003944433500905
"O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)cc1
",1.8445,0.633227236108,2.0455570121348146
"CC[NH2+][C@@H]1CCC[C@@H]1CC[S@@](=O)[C@@H]1CCC[C@H](C)C1
",2.4559,0.798954794021,5.15341477738905
"Cn1cc(C[NH2+][C@H]2CCC[C@H](C(F)(F)F)C2)c(C(C)(C)C)n1
",2.9021,0.905907153364,4.472405459549576
"N#Cc1ccccc1N1CCCN(C(=O)c2ccccn2)CC1
",2.30578,0.8553435117370001,2.026810955522629
"C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
",3.6947,0.413109271324,2.3760277434531503
"Cc1ccc(C)c(CN2C(=O)N(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc32)c1
",4.77364,0.5793106143460001,2.406184472298632
"Cc1cc2ncc([C@@H](C)[NH2+]C[C@H]3CCCO[C@@H]3C(C)(C)C)c(C)n2n1
",2.81184,0.920878675143,4.554321592062182
"CCCCC(=O)NC(=S)Nc1ccc(C)c(C)c1
",3.30664,0.8054216343970001,1.836448393024881
"O=C1NCC2(CCN(C(=O)[C@@H]3C=c4sccc4=N3)CC2)O1
",-0.3686,0.7976335319419999,4.590828829105691
"CC[C@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1nc(C)cs1
",3.64042,0.484280929158,2.895435151585501
"C[C@H]1CO[C@H](CO)CN1C(=O)c1ccnc(OC(C)(C)C)c1
",1.4807,0.924525640767,3.4473366329524424
"O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc[n+]([O-])c1
",2.3731,0.532661826803,2.1719294894636594
"COc1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c(OC)c1
",2.4096,0.666142975277,2.1814714499881056
"CC[C@@H](C(=O)N1CCC2(CC1)OCCO2)N1C(=O)CCCc2ccccc21
",2.5,0.817067409125,3.546268790067272
"Cc1ccc(CCNC(=O)[C@@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1
",3.18594,0.562580849178,3.053924465236082
"C[C@H](C(=O)N1CCc2c(F)ccc(F)c2C1)c1cccs1
",3.7147,0.804640481348,3.0327229625379686
"COc1ccc(CC(=O)Nc2ccc(OC)cc2)cc1
",2.885,0.90201271662,1.3856218682659325
"Cc1ccc(CN2CC[NH2+]C[C@H]2C)cc1
",0.76252,0.768148146081,3.6384683900810564
"CC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C2CC2)cc1
",3.6403,0.8065134914450001,2.2600255657866817
"Cc1cc(Sc2nnc([C@@H]3CCC[NH2+]C3)n2C)ccc1[N+](=O)[O-]
",1.62372,0.683493693935,3.9357147965559136
"CS[C@H]1CCC[C@@H](NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)C1
",2.9539,0.7951149909990001,3.6315069197072622
"CC[C@H](C)Sc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
",3.4655,0.526712228,2.724637129923373
"COc1ccccc1[C@H]([NH2+]C[C@@H]1CCC[C@@H]1O)C1CCCC1
",2.6509,0.8454744672329999,3.9847446432562417
"Cn1c(COC(=O)c2ccc(Cl)c(F)c2)nnc1-c1ccccc1
",3.6316,0.659857622622,2.051663573220788
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@H](c2cn[nH]c2)C1
",1.5407,0.8884256509370001,3.86093060983876
"C[N+](C)(C)CCOCC[N+](C)(C)C
",0.4154,0.444817100037,3.058422966792042
"Cc1cccn2c(=O)c(C(=O)N[C@H](C)c3cc4ccccc4o3)cnc12
",3.24012,0.607333979846,2.758802830653289
"COc1cc(C[NH+]2CC[C@@H](CO)C2)cc(Br)c1O
",0.5604,0.775317537379,4.5053140863729855
"O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
",3.2207,0.670160515877,1.650349487446512
"Cc1nnc(CNC(=O)c2csc(Nc3ccccn3)n2)o1
",1.90312,0.744634399086,2.4578786456482966
"Cc1ccc([C@@H](OC[C@@H](O)C[NH+]2CCSCC2)c2ccccc2)cc1
",2.09362,0.798606185975,4.044417441341697
"O=C(CC1CCN(C(=O)Cn2cncn2)CC1)N1CCN(c2ccccc2)CC1
",1.2556,0.7695576595010001,2.285529898896792
"O=C(NC[C@H](O)c1ccco1)c1ccccc1
",1.743,0.848478616431,2.2661451629639977
"O=C(NCCCCN1CCOCC1)c1csc2c1CCCC2
",2.4691,0.8176423106659999,2.280374481447112
"C[C@@H](c1ccccc1O)[NH+](CC1CC[NH2+]CC1)C1CC1
",0.4739,0.733827661567,5.24598328168344
"Cc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3csc(C4CC4)n3)s2)cc1
",5.16962,0.614297372622,2.742606204640376
"CC[C@H]1CCC(=O)[C@@H]([C@@H](C)COC)C1
",2.6643,0.691238758455,3.701790371255552
"COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)c1cccc(Cl)c1)CC2
",5.1844,0.4604686549600001,2.6488347873485734
"C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)C1
",2.4786,0.711164926323,3.2085335291016834
"COC[C@@H](C)[NH+]1CCN(CC(=O)NC(=O)NC2CC2)CC1
",-1.79,0.574907501232,4.002954118407232
"C=CCC(CC=C)c1nc(-c2ccc(C#N)cn2)no1
",3.23908,0.73814998876,3.005665592962288
"CCN(CC)C(=O)c1ccc(Oc2ccc3nnc(C)n3n2)cc1
",2.70702,0.717677284161,2.3018818990126424
"N#CCSCC(=O)[C@H](C#N)c1ncc(C(F)(F)F)cc1Cl
",3.18686,0.76193544538,3.5388719660768033
"CCOC(=O)C1=C(C)N=C(C)[C@H]1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCC2)C1
",2.5474,0.490555520905,3.4791349221230043
"CCNS(=O)(=O)c1ccc(F)c(C(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",0.9668,0.864277478735,3.0131421554392714
"CN(Cc1ccco1)C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
",3.3766,0.522805026738,2.354324778406069
"O=C(c1cc2ccccc2oc1=O)N1CCS[C@@H]1c1ccco1
",3.2738,0.66469089,2.9191689058908974
"O=S(=O)(Nc1ccc(Br)cn1)c1cccc2cccnc12
",3.1931,0.763438126064,2.115703620432169
"CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccccc2)cc1
",3.4842,0.652389447227,1.7826746600472774
"Cc1ccnc2nc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)nn12
",1.3806200000000002,0.7978539049690001,2.878658499343766
"Cn1cc([C@H](CNc2ccc(F)cc2C#N)[NH+](C)C)cn1
",0.72858,0.867134321439,3.897704251033226
"CC(C)C(=O)Nc1cccc(NC(=O)C(=O)N(C)C[C@H](C)c2ccccc2)c1
",3.4817,0.735570151787,2.6603803458517508
"O=C(NC[C@@H]1CCC[C@H](O)C1)NCC1(c2ccccc2)CCCC1
",3.3487,0.760763000188,3.0824026731622984
"CCCC[NH+]1CCC(NCc2cccc([N+](=O)[O-])c2)CC1
",1.5318,0.59728719688,3.455549774278324
"CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccc(F)c2)[C@@H](c2ccco2)C1
",4.375,0.579593843703,3.5600779181371878
"CC(C)C(=O)N[C@H]1C[C@@H](Cc2cc(COc3ccccc3)on2)C1(C)C
",3.983,0.786358033703,3.3230949570101695
"Cc1ccnc(NS(=O)(=O)c2ccc(Cl)s2)c1
",2.90572,0.936653465091,2.224503243051686
"CCC[C@H]1C[C@H]1NC(=O)N1CCC([NH+]2CCCC2)CC1
",1.0277,0.8037028595919999,4.697246551263224
"CC(C)CCN[C@H]1CC[NH+](Cc2ccccc2)C1
",1.4795,0.78592948788,4.132285388148133
"COc1ccc(-n2ncc(N3CCc4c(sc(N)c4C#N)C3)c(Cl)c2=O)cc1
",2.97258,0.701562923672,2.6913210792293634
"COc1cccc(OC)c1OC[C@H](CS)c1ccccc1
",3.7962,0.764740573524,2.5354774605822983
"CCC[C@@H]1CCc2nc3c(F)cccc3c(C(=O)[O-])c2C1
",2.6424,0.8682667826989999,3.321412923424538
"CCC[C@@H](NC(=O)N1C[C@H](C)O[C@H](C)C1)C(=O)N1CCc2sccc2C1
",2.6203,0.872053862488,3.4786655575405234
"Cc1ccc(F)c(NC(=O)C(=O)N2CCC[C@H](NC(=O)C(C)C)C2)c1
",1.83582,0.822990667558,2.6654246690869514
"CCCCc1ccc2c(c1)C1(OCCCO1)C(=O)N2Cc1ccccc1OC
",4.1743,0.72395394065,2.892778991650397
"COC(=O)N[C@H](C(=O)O[C@H](C)c1ccc(F)cc1F)C(C)C
",2.9496,0.840675532396,2.9536769247296317
"Cc1ccc(NC(=O)COc2ccc(NC(=O)c3ccco3)cc2)cc1
",3.85782,0.6848127256119999,1.734606104848277
"C[C@@H](NC(=O)C1CCCCC1)C(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
",4.118,0.651251381487,2.422441683263989
"COc1ccccc1NC(=O)N1CCC(Oc2ccccc2)CC1
",3.7705,0.902739759867,1.8143523644295796
"Cc1cccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1C
",3.17722,0.651224566685,2.4567270591277026
"CCCN[C@@](C#N)(C[NH+]1CCC(C)(C)C1)C1CC1
",0.97318,0.748023633098,4.947940303013488
"C[NH+]1CCN(c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)CC1
",3.4934,0.58848942669,3.2567692365246814
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)NCc1nnc2n1CCC2
",2.4051,0.933379707461,2.95402795298056
"CCOc1ccccc1NC(=O)c1ncoc1-c1ccc(OC)cc1
",4.0012,0.70920769869,2.0334608515612587
"CCC(CC)(CC(=O)Nc1ccc(F)c(F)c1)C(=O)[O-]
",1.8497,0.872075988961,2.6549906865380257
"Cc1nn(-c2ccccc2)nc1C(=O)N1CCCCc2ccccc21
",3.55882,0.703532103749,2.190879265681384
"O=C(CCCc1cc(F)ccc1F)NO[C@H]1CCCCO1
",2.8619,0.8155382939820001,2.8518828451976805
"C[C@H](Cn1cccn1)[NH2+]Cc1cc(-c2ccccc2Cl)on1
",2.3436,0.759680636937,3.667619697336885
"CN(C)C(=O)c1ccc(C[NH2+]C2CCC(C(=O)OC(C)(C)C)CC2)[nH]1
",1.6804,0.799630267641,3.6019675257694037
"CC(C)(C)NC(=O)c1ccc(NC(=O)CCNS(C)(=O)=O)cc1
",1.0927,0.729773739956,1.9575016897455877
"COc1ccc(C[C@H](C)[C@](O)(C(=O)[O-])C(C)C)cc1OC
",1.0194,0.823527814118,3.4086420010929612
"Fc1ccccc1[C@@H]1C[C@@H]1Nc1cc(-n2ccnc2)ncn1
",2.7694,0.79927250483,3.2844076980412007
"COc1ccc(C(F)(F)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1
",0.9688,0.8628330816329999,4.045562017567828
"CNC(=O)c1csc(-c2ccccc2)n1
",2.1697,0.8417076497329999,1.7777807037770827
"CCCN[C@H](C)c1cc[nH+]c(N(C)Cc2csc(Br)c2)c1
",4.0217,0.770250054661,4.023128959930407
"Cc1cc(C)cc(OCn2ccc(C(=O)Nc3c(C(=O)N(C)C)nn(C)c3C)n2)c1
",2.53246,0.672811549777,2.686652269135939
"C=C(C)C[C@@H]([NH3+])c1ccc(F)c(Cl)c1
",2.7283,0.746163968111,3.5986905173183565
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCOC
",-1.105,0.643255852572,4.97632727637073
"CCN(CC)C(=O)c1sc(C)nc1C
",2.24194,0.7713936078489999,2.161740045151596
"Cc1cc(C(=O)NC[C@@H]2CC[NH+](Cc3nc4ccccc4[nH]3)C2)n[nH]1
",0.42922,0.5547819995059999,4.202730191605132
"CCOC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc2c1CC[C@@H](C)C2
",3.7054,0.7229007800309999,2.7126756505470566
"Cc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3)n2)s1
",4.2019199999999985,0.657116043695,2.0855038905645085
"O=C(CN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccc(Cl)cc1)Nc1ccc(F)cc1
",3.1926,0.7573620685920001,3.398759266705299
"O=C(Nc1cccc(-c2nnco2)c1)c1cn(-c2ccccc2)nc1-c1cccs1
",4.9031,0.423679896597,2.391400739739055
"Cc1ccc(SCC(=O)N[C@H](C)CCN2CCOCC2)cc1
",2.31412,0.783534097958,2.4829077467874363
"CCN(C)S(=O)(=O)N[C@H]1CCCN(c2ccccc2Cl)C1
",2.0949,0.902278072656,2.74695040487938
"Cc1cc(C)n([C@@H](C)C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)n1
",3.4285400000000004,0.802436002147,2.764410945439293
"O=C(NC[C@@H](O)c1ccco1)Nc1ccccc1C(F)(F)F
",3.1535,0.800104697839,2.6433179791779957
"C[C@H](C#N)CNS(=O)(=O)/C=C/c1ccccc1Cl
",2.38978,0.902783436504,3.030901542437176
"COC(=O)[C@@]1([NH2+]C(C)C)CCC[C@H](SC)C1
",1.1756,0.76688074303,4.709403665246398
"O=C(NCc1ccco1)[C@@H]1CCC[NH+]1Cc1nc2c(F)cccc2[nH]1
",1.1587,0.658913051809,4.235401424481844
"CN(C)C(=O)c1noc2c1CN(C(=O)CC[C@H]1CCCC[NH+]1C)CC2
",0.1085,0.8598332774259999,4.4397698965577135
"O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",3.0838,0.571307387352,2.4259289904359385
"CN(Cc1ccccc1O)C(=O)CNC(=O)OC(C)(C)C
",1.8753,0.893973443706,2.0749210929596416
"CCOc1cc2c(cc1NC(=O)C1CCN(C(=O)C3CC3)CC1)O[C@@H](C)C2
",2.9958,0.853909718931,2.7207365226359226
"CC[NH+]1CCN(CC(=O)NCc2cc(Cl)ccc2OC)CC1
",0.1852,0.803903857532,3.178101272819512
"CC(=O)c1ccc(N[C@@H](C)c2nc(C)cs2)c([N+](=O)[O-])c1
",3.73542,0.5016839019229999,2.745954788517519
"CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1NC(=O)c1ccco1
",3.2242,0.8579667815979999,4.203556535904012
"Cc1ccc(-c2cc(N)n(-c3ccccn3)n2)cc1
",2.82492,0.7553422188879999,2.030330621846195
"Cc1ccc([C@H](C)Nc2nccs2)cc1F
",3.76372,0.8513933012720001,2.6004330847292287
"Cc1ccc2c(c1)CCN2C(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O
",1.43662,0.778427133128,4.273350026950321
"CCc1nc2ccccc2n1C1CCN(S(=O)(=O)C[C@@H](C)CC)CC1
",3.6115,0.7676227012379999,2.9164063950080887
"Cc1nnc(-c2ccc(NC(=O)N[C@H]3CCCc4c3cnn4C)cc2)o1
",2.97762,0.7475757625339999,2.899397175767636
"NC(=O)NC1CCN(C(=O)C2(c3cccc(Br)c3)CC2)CC1
",2.14,0.863290538864,2.3865029284351813
"CCN(CC)c1cc(N2Cc3cnc(-c4ccccc4)nc3C2)nc(N)[nH+]1
",2.3013,0.7507700476270001,3.331234837577666
"C[C@@H](CCO)SCC(=O)c1cc(F)ccc1O
",2.2181,0.770187962996,2.8298716594488766
"CC(C)c1cc(=O)[nH]c(SCC(=O)[O-])n1
",-0.2647,0.584581889551,3.275338118803917
"OCC1CC[NH+](Cc2cccc(NC3CCCCCC3)c2)CC1
",2.6085,0.728201785888,3.3412112661865034
"COc1cc(C(=O)O[C@@H]2CCC[C@H](OC)C2)ccc1C
",3.11802,0.7834641224690001,2.7753391810472348
"CCn1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccs1
",4.0539999999999985,0.349293870766,2.702122555024585
"CCOc1ncnc(NC[C@H]2CCCC[C@H]2CO)c1N
",1.6681,0.739685397124,3.259378423383845
"CC(C)NC(=O)COC(=O)c1ccc(NC(=O)[C@H]2C[C@H]2C)cc1
",1.9625,0.789686043672,2.570420319210984
"CC(C)(C)n1cc(NC(=O)N2CCCC[C@H]2Cc2ccccc2)cn1
",4.2672,0.870145029287,2.7856986191220034
"Cc1cc(C(F)(F)F)nn1C[C@@H](C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1
",3.79062,0.423808398843,3.3303880682280487
"O=C(CCC(F)(F)F)N1CCC[C@@H](Cn2cc(-c3cccnc3)nn2)C1
",2.9212,0.8080820261660001,3.0247107308611887
"CC[C@@H](C)N(C)c1c(N)cccc1Cl
",3.1569,0.7695885947609999,2.8739379185657583
"CC(C)NC(=O)Nc1cccc(C#Cc2ccccn2)c1
",3.0113,0.821450364728,2.1660413127398623
"Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.63446,0.505429269208,2.541050739928936
"CCN1CCN(C(=O)c2cn(CC3CCCCC3)nn2)[C@@H](C)C1=O
",1.5512,0.84576482587,3.058756236900328
"CC1(C)CCC[C@H]1NC(=O)NC[C@](C)(O)c1ccccc1
",2.772,0.793647835291,3.238436180017485
"Cc1ccccc1OCCn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21
",4.50772,0.482906999087,2.588144915517507
"O=[N+]([O-])c1cnn(C[C@@H](O)C[NH+]2CCC[C@H](c3ncc[nH]3)C2)c1
",-0.6622,0.5033233032259999,4.911078082644718
"Cn1cnnc1CCn1cc(C#N)c([O-])nc1=O
",-1.44022,0.6921765160789999,3.436727118299608
"Cc1noc(C)c1[C@@H](C)NC(=O)NCc1cccc(OCC(F)F)c1
",3.49574,0.7808855988519999,2.9491375846879753
"N#Cc1cccnc1NCCOc1ccccc1
",2.44418,0.813804480708,1.9068070079948176
"CCN1CC(=O)N(CC[C@H](C)CCCl)CC1=O
",1.3322,0.683881556293,3.2672957397164364
"O=C(Nc1nncs1)c1ccc(NCc2ccccn2)nc1
",2.1925,0.75222718871,2.301644303932319
"O=S1(=O)CC[C@@H](CNc2nc(-c3ccncc3)nc3c2CC[NH2+]CC3)C1
",0.0472,0.805830105092,3.9544793215166227
"CCOC(=O)c1cnn([C@H]2CCCN(c3cnccc3C#N)C2)c1
",2.16798,0.803704404609,3.1379860421334573
"Cc1ccc(NC(=O)N(C)C2CCCCC2)cc1C
",4.09984,0.820736186954,1.909519770810439
"Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1cccc2ccccc12
",2.7169,0.18157609834600005,2.4440796271437844
"CCc1cnc([C@H](C)NC(=O)N(C2CC2)[C@H](C)c2ccco2)s1
",4.2947,0.822156884963,3.582209587201058
"CCC[C@@H](C)C[C@H](O)c1ncc[nH]1
",2.2694,0.73499763731,3.5619845642360524
"CC[C@H]1CN(C(=O)Cn2c(C)nc3ccccc3c2=O)C[C@@H]1[NH+](C)C
",0.08642000000000001,0.8789382250229999,3.827360933347012
"Cc1cccn2c(=O)c(C(=O)N[C@H]3[C@@H]4CCc5ccccc5[C@H]34)cnc12
",2.46112,0.7755152807610001,3.4279353236100696
"CC[C@H](C)CN(CC)C(=O)Cc1ccccc1N
",2.7059,0.783176565307,2.5994384341169248
"C[C@@H](CNC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)[NH+]1CCC[C@@H](C)C1
",0.983,0.75233537604,4.742421097877587
"CCNC(=O)[C@@H]1CCC[NH+](Cc2csc(C)n2)C1
",0.38252,0.847523979605,4.477544403115068
"C=CC[C@](C#N)(C(=O)OCC)[C@@H](C)C#CCC
",2.68508,0.4147728980080001,4.286788319144704
"CCOc1ccc([C@@H](C)NC(=O)NCC(=O)NC2CC2)cc1
",1.7241,0.723019310697,2.324318483591614
"Cc1c([C@@H](C)NCCc2coc(-c3ccc(F)cc3)n2)cccc1[N+](=O)[O-]
",4.59062,0.465018329859,2.876236117777623
"CCN(CC)C(=O)C[C@@H](Nc1cccc(Br)c1)C(N)=O
",1.9734,0.7998512375910001,2.687047071439
"Cc1cnc(CCN(C)C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)s1
",3.2923,0.790910915949,2.87374466004728
"CCOc1cc([C@H]2CC(=O)NC3=NC(SCc4cccc(Cl)c4)=NC(=O)[C@H]32)ccc1OC
",4.1951,0.654835453367,3.698551780629924
"O=C(NCc1ccc(F)cc1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)C1CC1
",2.7345,0.642638682008,2.9853752213562466
"COCCN1C(=O)CSC12CCN(C(=O)Nc1cccc(OC)c1)CC2
",2.241,0.851637576674,3.020087238137698
"COc1cc(OC)cc(C(=O)N/N=C/c2ccc(C)o2)c1
",2.36912,0.677363291003,2.1160214561557678
"Cc1ccc(OCCNc2cc(C)ccc2C)cc1
",4.10276,0.781503678643,1.6239053537809267
"O=C(N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1ccc(Cl)nc1
",3.5242,0.8501396154559999,2.9615573144737852
"O=C(NC[C@H]1CCCO1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccc(F)cc2)=N1
",-0.2592,0.78161420256,4.195391907694152
"COC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2N)CC1
",-0.4375,0.69796694354,2.423261506095677
"CCc1ccsc1C[NH2+]C[C@@H]1C=C[C@H]([NH3+])C1
",0.5605,0.717897899326,5.471939777869872
"COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Cl)c2Cl)cc1OC
",5.0178,0.552280680228,3.579068602269824
"COc1ncccc1C(=O)N1CCCC[C@H]1c1ccc(C[NH+](C)C)cc1
",2.1021,0.898115022492,3.3358038701543293
"Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C
",2.83678,0.781860683129,2.491102212066425
"C[C@H](CS(C)(=O)=O)C(=O)N[C@H](C)c1ccc2c(c1)CCC2
",2.0332,0.90932817946,2.9825856006512983
"C[C@@H]1CC[C@H]([NH3+])[C@H](C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)C1
",0.0125,0.792835707494,4.430701505578752
"Cc1nc(C)c(CNC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)s1
",2.2898400000000003,0.8608482034170001,3.3218800823304893
"C[C@H](Sc1nc2ccccc2s1)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.3871,0.501403721661,2.911922338398908
"CN(C)C(=O)c1ccc(Cl)cc1NC(=O)C(=O)N1CCCC1
",1.6027,0.847883771207,2.086666434109833
"CCn1nnc2c(Nc3ccc(C)c(C)c3)ncnc21
",2.60164,0.7882069432619999,2.286875309561477
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)C1
",0.1582,0.7823489514890001,3.63892846837294
"Cc1ccc(C(=O)NCc2ccc(F)cc2F)c(F)c1
",3.3423199999999995,0.9000176750579999,1.780380970216612
"O=C(Cn1cnc2ccccc21)N/N=C/c1cccc([N+](=O)[O-])c1[O-]
",1.1684,0.429730112571,2.7421762632622317
"O=C(/N=C1/N=[NH+][C@@H](c2ccc(Cl)cc2)S1)Nc1ccc(F)cc1
",3.3454,0.856529674825,3.654871515221864
"O=C(N[C@H](c1ccccc1)c1cccs1)[C@H]1CCCN(c2cnccn2)C1
",3.6603,0.716416926881,2.9676028914498613
"CC#CCOc1ccc(C[C@@H](C)[NH3+])nc1
",0.6566,0.747157203586,3.7672779479650345
"O=C(Nc1ccc(N2CCCC2)c(Cl)c1)C(=O)N[C@@H]1CC=CCC1
",3.1036,0.643831261193,2.7929439016652293
"O=C(NC[C@H]1CCCO1)[C@@H]1C=c2cc(F)ccc2=[NH+]1
",-2.0162,0.702668702249,4.269122009499994
"COc1ccccc1C(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O
",3.2322,0.645063803332,3.81757896282363
"O=C1N=C([O-])N(c2ccc(Cl)cc2)[C@@H](O)[C@H]1[C@@H]1NCCC2=c3ccccc3=[NH+][C@H]21
",-2.3673,0.543925128698,5.053980942353488
"CN(C(=O)C[NH2+]C(C)(C)C)c1ccc(C#N)cc1
",0.8829799999999999,0.873628808257,3.1888413875303763
"CCOC(=O)NCCC(=O)NCC#Cc1cccc(C(F)(F)F)c1
",2.3093,0.8084348549429999,2.366995041752256
"Fc1cccc(-c2nnn(Cc3nc(-c4cccs4)no3)n2)c1
",2.639,0.570640304245,2.413826424557545
"CC(C)CC[C@H](C)NC(=O)c1ccc(Cl)nc1
",3.2895,0.805616445735,2.454553599248209
"C[NH+](C)C1([C@H]([NH3+])CC2CCCC2)CCCC1
",0.6345,0.717830159818,4.674014623190766
"CCCN1C(=O)c2c(C(=O)N3CCCCCC3)ncn2C[C@]1(C)C(=O)NCc1ccc(F)cc1
",2.9793,0.697738355014,3.129233682573144
"CCCOCC[C@@]1(O)C[C@@H]1C
",1.574,0.620935537236,3.427236662460793
"COc1ccc(Cl)cc1CNC(=O)c1cc(OC)c(OC)cc1C
",3.60422,0.8434093349580001,1.8390768599340743
"O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2nnnn2-c2ccccc2)CC1
",3.0061,0.735764108535,2.249212327603514
"CC(C)[C@H]1C(=O)NCCN1CC(=O)NCCc1cccc(Cl)c1Cl
",2.1085,0.807427040788,2.8882855252590285
"CC1=C([C@H](NC(=O)[C@@H]2[C@H](C)c3cc(F)ccc3N2C)C(=O)[O-])[C@@H](C)N=N1
",1.1106,0.882110735897,4.687656967994854
"O=C1C(NNC(=O)c2cccc(O)c2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C2=C1CC=CC2
",3.2231,0.335180741163,3.032221194281496
"Cc1[nH]c2ccc(CNC(=O)[C@@]34CC[C@@](C)([C@@H](O)C3)C4(C)C)cc2c1C
",3.97824,0.7533494255959999,4.4402496762988335
"CC(=O)C[C@]1(O)C(=O)N(CCCOc2cccc(C)c2)c2c(C)cc(C)cc21
",3.59426,0.7258910990299999,2.9469273987988043
"Cc1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1
",3.46882,0.829445303681,2.0150873288768967
"Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1)CC(C)(C)CC3=O
",3.37112,0.621308603542,2.764623152421532
"O=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CC[NH+](CC2CCCC2)C1
",0.3037,0.7997335047499999,3.9950073706239535
"O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCSCC1
",2.7767,0.616358493669,2.269543840779315
"Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[C@@](O)(CO)CC1
",0.27992,0.845143383557,3.138040647395485
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)N[C@@H]2CCc3cc(Cl)ccc32)CC1
",2.8371,0.8740312030799999,3.1864993560373374
"O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@@H](c2cccc(F)c2)C1
",2.2725,0.506201227037,2.7613804497614294
"O=C(NCCNC(=O)[C@@H]1COc2ccc(F)cc2C1)c1ccccc1O
",1.6286,0.71525488918,2.5991323524828123
"O=C(NCC(=O)N1CCc2ccc(Cl)cc2C1)C1CCCC1
",2.5311,0.928581091227,2.051182697846098
"CCOc1ccc(CCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1
",1.3492,0.753427409371,2.613231105081564
"Cc1ccc(-c2cc([N-]S(=O)(=O)c3c(C)noc3C)n[nH]2)s1
",3.44556,0.768581264148,3.6283894353708663
"c1ccc(Cn2cc[nH+]c2[C@@H]2CCCN(c3ncnc4c3CCC4)C2)cc1
",3.0132,0.7108838799609999,3.654839289167637
"C[C@H](CN(C)CN1C(=O)C[C@H](Cc2cnn(C)c2)C1=O)c1ccccc1
",2.0307,0.717539811435,3.4255147673368285
"CN(Cc1ccc(F)cc1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",3.7361,0.720476092825,2.061799275431893
"O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc2cccnc12
",4.6221,0.370538414867,2.1611303885645583
"c1nc(C2CCC2)sc1CN1CCS[C@@H]2CCCC[C@@H]21
",4.2706,0.795512661124,3.6880576109224434
"CCOc1nnc(C[NH+]2CCC[C@H]2c2ccc(C)c(C)c2)s1
",2.47364,0.919730182915,4.4659989406447504
"O=C(Oc1ccccc1)c1cc2c(F)cccc2s1
",4.2596,0.493548025023,1.8838811113566865
"CC[C@H]([NH2+]CC1(OC)CCOCC1)c1ccc2c(c1)CCO2
",1.8316,0.877817605318,4.038668495413809
"C[NH2+]C/C(C)=C/c1ccc(C#N)cc1
",1.15478,0.7670016237780001,3.3130083963430264
"Cc1cc(C(F)(F)F)nn1CCc1cc(=O)n2ncc(-c3ccc(F)cc3)c2[nH]1
",3.59512,0.514669652814,2.8908820155383186
"OC[C@@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccc(Br)cc2)n1
",-0.2227,0.616572442123,3.6483076714958886
"Fc1ccc(C[NH2+][C@H]2CCCC[C@@H]2[C@@H]2CCCC[NH2+]2)cc1
",1.5638,0.852148518657,4.920104352841607
"CCn1nc(C)c([C@H](C)[NH2+][C@H]2CC[C@H](C)c3ccccc32)c1C
",3.78284,0.888297266124,4.246411299427936
"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)NCc1cccc(CN2CCCC2=O)c1
",3.4345,0.757322675059,3.9709042791503126
"Cc1cc(N[C@@H](C)c2cc3c(cc2Br)OCCO3)n2ncnc2n1
",3.13952,0.730968857693,3.189722496982956
"COc1ccccc1S(=O)(=O)Nc1ccccc1Cl
",3.1494,0.930005886766,1.6250048216086983
"O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccs2)c1
",2.6204,0.634430694437,2.2094074658624496
"CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(N(C)C)cc1)N2
",4.6096,0.656569162495,3.4955939108406446
"N#Cc1ccc(C(F)(F)F)nc1N1CCCC[C@H]1CO
",2.32328,0.906825701763,3.0043746705066012
"CC(C)c1noc([C@H](C)NC(=O)c2ccc(CCC(C)(C)O)cc2)n1
",3.3875,0.7871527260619999,2.8107298727068617
"C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccnc1
",3.9103,0.476421274749,2.131444258694429
"O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@@H](c1ccccc1)c1cccs1
",2.6001,0.5891194183540001,2.7606586327758613
"C[C@H](OC(=O)c1cccnc1)C(=O)NC[C@H](C)c1ccccc1
",2.5468,0.830812344068,2.621223403769106
"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1
",1.8675,0.6313506366780001,3.1666006556406368
"C/C(=N\O)C(C)(C)SC1CCCCC1
",3.681,0.430255084948,3.0429364561374825
"COC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2
",4.1806,0.573310263325,3.5383341906420314
"Cc1cc(N(C)C)cc(C)c1NC(=O)c1ccnc(OC(C)(C)C)c1
",4.19404,0.869944513838,2.397754336061832
"COc1cc(NC(=O)/C=C/c2cccs2)cc(OC)c1OC
",3.4258,0.8118639757260001,2.1213762107847725
"C=CCNC(=O)Cn1c(-c2ccc(F)cc2)nc2ccccc21
",3.1446,0.726010324681,2.024598514232574
"CCCOc1ccc(CNC(=O)Nc2ccccc2Cl)cc1
",4.4505,0.790659249172,1.6359145659779664
"CC1=NN(C(=O)c2ccccc2)C(C)(C)C1
",2.687,0.707010283553,2.3166040697539265
"CCOc1ccc([C@@H]2CCCN2C(=O)N[C@H](C)C(C)(C)C[NH+](C)C)cc1
",2.491,0.781993233133,3.8217895799639097
"COc1ccc(C(=O)NN)cc1S(=O)(=O)N(C)C
",-0.451,0.45614218111,1.9819247549608168
"NC(=O)C1CCN(CCC[NH2+]Cc2ccc3ccccc3c2)CC1
",1.4906,0.7647576911939999,2.8519574193746347
"O=C(CNc1nc(C2CC2)no1)N1CCc2sccc2C1
",2.0053,0.939975136076,2.781430253471262
"COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
",4.40836,0.381593097429,3.3174091835852906
"CCc1cc2cccc(CC)c2nc1N1CC[NH2+]CC1
",1.743,0.92832278195,3.3859242834550987
"CC(C)Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1
",3.1834,0.630102753087,2.3680358515612583
"FC(F)c1nnc2ccc(Nc3ccc(NCC4CCCC4)cc3)nn12
",4.4076,0.654061294868,2.548207829544633
"O=C([C@H]1CC12CCCC2)N1CCC(c2[nH+]ccn2Cc2cccnc2)CC1
",3.0318,0.826947363578,4.282371334445969
"C[C@@H](NC(=O)c1cc(Br)cs1)[C@@H]1CCCO1
",2.8079,0.926304820137,3.215620981883248
"CC(C)N1CC[C@@H]([NH+]2CC[C@@H](C(=O)[O-])[C@H]2C)C1
",-1.4877,0.69242612609,5.503273209917854
"CCCOc1ccc(NC(=O)COc2ccc(Br)cc2)cc1
",4.2554,0.766546491454,1.6003321483955482
"COc1ccc(/C=C/c2cc[nH]c(=S)n2)cc1
",3.31819,0.826599888566,2.566703630506177
"CC(C)(C)[NH2+]C[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl
",3.823,0.8729375997069999,3.9581536166116695
"Cc1nc2ccccc2n1CCSc1ccccc1
",4.13702,0.6365394316290001,1.8808091083596832
"CN(C)C(=[NH2+])NC(=S)N(C)C
",-1.9008,0.272275267081,3.9834772593741516
"CCc1nsc(N[C@H]2CCCc3ccc(F)cc32)n1
",3.7291,0.902120697275,3.0023192871711486
"Cc1ccc(C(=O)Oc2cc(C)c3c(c2)O/C(=C\c2ccncc2)C3=O)cc1
",4.5338400000000005,0.367465073603,2.41636639081651
"Brc1ccc2c(c1)CC[C@H]2[NH2+][C@H]1CCN(c2ccccn2)C1
",2.6737,0.910519080647,3.968149946561911
"N#Cc1ccccc1NC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1
",1.2986799999999998,0.823427521763,3.4129218889725483
"O=C(CC1=c2ccccc2=[NH+][C@@H]1Sc1ccc(Cl)cc1)NCc1ccccn1
",1.4244,0.6550207104,3.624044386688963
"C[C@H](CC(=O)[O-])c1ccc(O)cc1
",0.6357,0.753619634693,2.9770869967523605
"Cc1ccc(C)n1N(C)c1ccc(C(F)(F)F)cn1
",3.41824,0.8156409859899999,2.846400074746237
"O=S(=O)(/N=C(\[O-])CCc1ccc(Cl)cc1)c1ccc(F)cc1
",2.5594,0.618837253306,2.4375248704276156
"C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)OCC(N)=O)c1
",0.9232,0.792836217446,2.6118118916699444
"Cc1nnc(Sc2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c3ccccc3n2)s1
",4.80812,0.4336965721760001,2.984264317037379
"C[C@@H]1[NH2+]CCC[C@@H]1NC(=O)c1ccccc1C(F)(F)F
",1.5495,0.8593845062540001,3.8404235466815986
"CCc1[nH]ncc1C(=O)N(CC)Cc1cccc([N+](=O)[O-])c1
",2.5426,0.654084631783,2.435504693882848
"Nc1nc(COC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)nc(Nc2ccccc2)n1
",2.8977,0.626575694774,2.8620542053256117
"CCCOc1cccc(CNC(=O)N[C@@H](C)c2nncn2C)c1
",2.1643,0.822526776648,2.642377518449404
"C[C@H]([NH2+]CCc1ccccc1)[C@@H](C)C(=O)[O-]
",-0.433,0.7351305398970001,4.18408944342171
"CN(Cc1cnc(Cl)nc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1
",3.6147,0.581502912823,2.602478484463392
"CC1(C)S[C@@H](c2ccsc2)N[C@@H]1C(=O)[O-]
",0.9802,0.8517458528630001,4.3546147060142575
"CC(=O)N1CCC(C(=O)Nc2cccnc2-n2cccn2)CC1
",1.4643,0.939423197592,2.2119201925542527
"Cc1nn(C)c(C)c1CCCNC(=O)NNC(=O)c1ccccc1
",1.61374,0.580135586388,2.1058784985939223
"CCOCc1ccccc1NC(=O)N1CCC(OC[C@H]2CCCCO2)CC1
",3.8051,0.7622077546770001,2.8013608730689668
"O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Cl)cn1
",2.166,0.910846308291,3.22243729949445
"O=C(Nc1cc([N+](=O)[O-])ccc1F)[C@@H]1C[C@@H]1c1cccc(Cl)c1
",4.1295,0.64888492003,2.7756927602779817
"CC[C@](C)([NH3+])C(=O)Nc1cccc2c([O-])n[nH]c(=O)c12
",-0.6542,0.717500170159,4.056595789387719
"ON=C1C[C@H]2CC3(C[C@@H](C1)c1ccccc12)OCCO3
",3.0147,0.577454564293,4.909575248350643
"CN(C(=O)CSc1nc2ncccc2o1)c1ccccc1
",2.9779,0.686285672636,2.3033134817184244
"CC(C)NC(=O)N1CCC[C@](C)(C(=O)NCc2ccc(F)cc2)C1
",2.662,0.8851642160169999,2.6942148958883987
"CCc1ccsc1CNC(=O)[C@@H](C)C#N
",2.08638,0.8512278621539999,3.265596414863989
"COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+](Cc1cccc(OC)c1)C3
",2.06894,0.501274674916,3.893548419084091
"OCCC[NH2+][C@@H]1CCOC2(CCOCC2)C1
",-0.3396,0.6730647835100001,4.938043324224693
"C[C@@H](NS(C)(=O)=O)C(=O)N(CCc1ccccc1)c1ccccc1
",2.2,0.838121569507,2.5020605591803293
"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+]1CCOCC1)[C@@H]3c1ccccc1F
",1.401,0.657680791034,3.8022179905728213
"O=C(NCc1noc(-c2ccc(C(F)(F)F)cn2)n1)Nc1ccccc1
",3.4721,0.724245239012,2.2598712774054484
"O=C(CC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1F
",3.1444,0.610188510467,2.9210538303986784
"CC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)CC(C)(C)C
",4.2083,0.7513560465029999,3.4074010267536607
"CCc1ncc(C[NH2+]CC2CCC(C(N)=O)CC2)s1
",1.0606,0.8297312494589999,3.5644540717296453
"O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cccnc1
",2.0317,0.7477487951440001,2.3354290387610988
"CC(C)Oc1ccc(C[NH+](C)[C@H](C)[C@H](O)c2ccccc2)cc1
",2.6106,0.8212071524429999,3.7322538475048592
"CCSCCSc1nc2ccccc2[nH]1
",3.4081,0.626170490185,2.3332026992234973
"COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
",4.7398,0.706001852293,1.443018298495513
"Cc1c(C(=O)N(C)C)sc2ncn3nc([C@H]4C[C@@H]4c4ccc(Cl)cc4)nc3c12
",4.27372,0.483977069798,3.474166477682488
"CS(=O)(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
",2.0293,0.699104507334,2.1373435972758514
"CCOC(=O)[C@@H](CC)c1nc(CC(F)(F)F)no1
",2.2311,0.766392200671,3.2351492661420416
"CC[C@H](C)NC(=O)CN(C)c1ccc(C[NH3+])cc1
",0.7794,0.7965089069779999,3.1342616680258724
"Cc1ccc(N2C(=O)/C(=C\c3c(C)n(C)c4ccccc34)C(=O)NC2=S)c(C)c1
",3.93486,0.387157179842,2.502866459982764
"CCCC/[NH+]=C(\[S-])Nc1ccc(Cl)cc1
",1.5355,0.366025149159,3.43876938254018
"COC(=O)C(C)(C)C[NH+](Cc1ccc(N)cc1)C1CC1
",1.0153,0.611102729745,3.9775009175928466
"COc1ccc(C[NH2+]Cc2ccc(C#N)cc2)c(OC)c1
",1.83908,0.885618878185,2.873487466586015
"C[C@@H](Oc1ccccc1C#N)C(=O)N1CCCc2c(C(N)=O)cccc21
",2.40388,0.916685924622,2.7695055846190577
"Cc1ccc([N+](=O)[O-])c(NCc2ccc(S(N)(=O)=O)cc2)c1
",2.16272,0.6486486201839999,1.9561802802636803
"CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C/NC(=O)Nc1ccc(F)cc1
",4.32472,0.6812058009499999,2.488642269530329
"CCN(CC)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O
",5.1491,0.50191999285,3.002795582546065
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N(Cc2ccccc2)CC(F)F)C1
",1.5289,0.824932454428,3.96788554873952
"Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccco3)CC2)c(C)c1
",0.98584,0.919323054977,3.3735875836247207
"O=C(C[C@@H]1C=CCC1)NC[C@@H](c1cccc(F)c1)N1CCOCC1
",2.6715,0.8113242604530001,3.1278299259095514
"COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nnnn32)cc1
",3.2799,0.57094111407,3.106635582546064
"COc1ccc(C[C@@H](C)CNC(=O)/C=C/c2cnc3ccccc3n2)cc1
",3.6466,0.6354357335399999,2.6980562516922912
"CN(C)C(=O)C1CCN(S(=O)(=O)CC2CCC2)CC1
",0.9165,0.78420137516,2.3376788077779107
"CC(=O)N[C@H](C)C(=O)N1CCC[C@@H]1Cc1ccccc1
",1.7447,0.915863821792,2.647304290937344
"COc1cc2ncnc(NCc3ccccc3F)c2cc1OC
",3.3982,0.766642536181,1.9869306820647437
"C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1ccc(O)cc1
",4.6033,0.324981749291,2.174653873586996
"COc1cccc(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1
",1.2397,0.8171585573610001,3.123533494780768
"Cc1cc(C)cc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1
",2.96654,0.8743576016600001,2.4963900628281035
"CC(=O)Nc1ccc(NC(=O)CCc2c(C)noc2C)cc1
",2.82114,0.883101965567,1.8994315539080693
"CCc1nc(C[S@](=O)Cc2ccc(OC)cc2Cl)cs1
",3.8164,0.783574887323,3.0295790311459605
"CCOc1ccc(Cl)c(C(=O)NCc2n[nH]c(=S)n2C(C)C)n1
",2.89869,0.7717009240180001,2.7080716411057018
"Cc1cc(F)c([C@H](C)[NH2+]Cc2cccc(Cl)c2)cc1F
",3.75122,0.859004432466,3.5154059991779287
"C[C@H](C[C@H]1CCCCC[NH2+]1)Nc1ccc2oc(=O)[nH]c2c1
",1.8176,0.809317190742,4.27106069191034
"Cc1ccc(N2C(SCc3cccc(C)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1
",3.57844,0.7891762048100001,3.204840831757414
"C[C@H](Sc1nnnn1C1CCCC1)C(=O)N(C)Cc1ccccc1
",2.9274,0.746690806083,2.67798671102978
"C[C@@H](c1ccc(F)cc1)S(=O)(=O)CC(=O)N(C)CC1CCCCC1
",3.3402,0.771869739814,2.878440070713573
"C[C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C[C@@H](C)O1
",3.2749,0.7098940950139999,2.828851819634636
"Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccco1
",0.9664,0.676594754855,2.2958142038795017
"CCNC(=S)N/N=C/c1ccc(O)c(OCC)c1
",1.6088,0.433301480713,2.228711118299607
"Cc1cccc(CC[C@H]([NH3+])Cc2ccc(F)cc2F)c1
",3.0590200000000003,0.8589119065369999,2.9952677674096986
"Cc1ccc(C(=O)[C@H](C)Oc2ccc3ccc(=O)oc3c2)cc1
",3.75162,0.528023246897,2.450035269928696
"Cc1csc(N2CCC[NH+](CCCc3csc(C)n3)CC2)n1
",1.94424,0.91038296843,4.203089408875346
"C[C@H]1CCc2c(C(=O)NNc3nc4ccccc4c(=O)n3C)csc2C1
",2.8767,0.6917942384829999,2.9853932672437264
"CCOC(=O)C1=NC(C)=N[C@@H]1C(=O)OCC
",0.3542,0.662566952669,3.454191081151412
"COc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2O)cc(OC)c1C
",2.2204200000000003,0.730057181754,2.1445778849149453
"C[C@@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)c1cc(Cc2ccccc2)ccc1O
",1.9781,0.8875501557350001,4.030666189784991
"CCC[NH+]1CCCN(C(=O)NCCc2ccc(O)cc2)CC1
",0.6449,0.761433628944,3.7528593951390814
"COc1cccc(C2(c3ccc(O)cc3)CCCC2)c1
",4.2609,0.864276829351,2.093894309980298
"CCOC(=O)N1CCN(CC(=O)N2CCC(C)CC2)CC1
",1.019,0.791143928406,1.9730118081766288
"CCOC(=O)/C=C/C[NH+]1CCCC[C@H]1CC
",0.9531,0.566981161215,4.773322520344788
"CCn1c(=O)c(C(=O)NCCc2cccc(OC)c2)cc2cccnc21
",2.3975,0.7403093013359999,2.106238844973017
"CCN(C(=O)[C@H](C)N[C@@H](c1ccccc1)c1ccco1)[C@@H]1CCS(=O)(=O)C1
",2.3827,0.7856367885169999,3.441827447806295
"COc1ccc(-n2nnc(C)c2C(=O)Nc2cc(OC)cc(OC)c2)cc1
",2.85382,0.714556415343,2.1868128039432837
"C[C@H](NC(=O)c1nccn2ccnc12)c1ccc2ccccc2c1
",3.3735,0.618083074444,2.7343778529313543
"CC1(C)C[NH+]=C(N2CCN(C(=O)[C@@H]3COc4ccccc43)CC2)S1
",0.2688,0.811835889966,3.86332584146456
"CC(=O)N[C@H]1CCCN(C(=O)Nc2c(C)cccc2OC(F)F)C1
",2.72882,0.8801644016719999,2.7620505602240626
"Cc1ccc(C[NH2+][C@@H]2CCC[C@@H](C(F)(F)F)C2)c(C)c1
",3.48794,0.856318353535,4.057551378849432
"NC(=O)NC[C@@H]1CCCC[NH+]1Cc1cccc2c1OCO2
",0.021,0.752743093282,4.422537614987262
"C[C@H]1CC[C@@H](C)C[NH+]1Cc1nnc(-c2ccc(C#N)cc2)o1
",1.81158,0.944527426342,4.364395433091408
"CC[NH+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1csc(C)n1
",-0.8945799999999999,0.7152825018350001,5.38616312727779
"CC(C)(CNC(=O)Nc1ccc(F)cc1OCC(F)F)c1ccncc1
",3.9639,0.751715323116,2.508742951002123
"COc1cc(OC)cc(N2CC[C@H](Br)C2=O)c1
",2.204,0.805687297378,2.7324158066060686
"Cc1ccc(C(=O)c2ccc(C[NH+]3CCC3)cc2)cc1C
",2.32304,0.8540597004189999,2.938133320562548
"CO[C@@H](C(=O)NCCSc1ccc(Cl)cc1)c1ccccc1
",3.936,0.594259251746,2.4046945599742475
"NC(=O)N1CCC[C@@H](C(=O)Oc2ccccc2F)C1
",1.5218,0.657434674598,2.4976988939794342
"CCCNC(=O)CNC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",2.1897,0.6999124473199999,2.216559807991869
"CCc1ccsc1CN[C@H]1CCN(CC(F)(F)F)C1
",3.0367,0.887138757153,3.164263190060712
"CCN1C[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)Oc2ccccc21
",2.6032,0.7734593453090001,2.6629338248719563
"CC(C)[C@H](C(=O)NC[C@H](C)c1nc(-c2ccccc2)no1)c1ccccc1
",4.3961,0.646847501759,2.941970176664647
"CN(C)C(=O)N1CCC(C(=O)NNc2nc(-c3ccccc3)no2)CC1
",1.5733,0.811623101273,2.4256003834345545
"C(=N/Nc1nc(SC2CCCC2)n[nH]1)\c1cccnc1
",2.6804,0.650296815629,2.785134256929899
"CCCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl
",3.7788,0.7025114086579999,1.995154706777294
"C=CCCOCC(=O)N(C)CCC#N
",0.95118,0.4563187085,2.6358449581617744
"O=C(Nc1cccc(Cn2cccn2)c1)C1CCCC1
",3.0601,0.916074934745,1.8923721187291167
"COc1cc2c(cc1C[NH+]1C[C@@H]3CCC[C@H](C1)C3(O)c1ccccn1)CCC2
",2.2815,0.858485907368,5.299426023430192
"CSc1ccc(C(=O)N2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)cc1
",2.129,0.871952547876,3.8738372366770495
"CCCN(C[C@@H]1COc2ccccc2O1)C(=O)/C=C/c1ccncc1
",3.1734,0.748455334436,2.8671821258525867
"CC(C)[C@H](C)NC(=O)C[NH2+][C@](C)(CO)C1CCCCC1
",1.0418,0.663197994393,4.128845225003277
"COc1ccc(CNC(=O)Nc2ccc3[nH]ccc3c2)c(OC)c1
",3.5068,0.65656294366,2.031111064859584
"C[C@H]1CN(CCCSCC#N)c2ccccc2NC1=O
",2.72808,0.84264039558,3.197874736756141
"CO/N=C/C(C#N)=C/c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cn1C
",2.70348,0.263064025892,3.0965896977151037
"CCn1cc(C(=O)N2CCCSc3ccccc32)cn1
",3.0456,0.8421306200319999,2.3955661932694223
"C#CCN(C(=O)Cc1cccc(OCC#N)c1)C1CCCC1
",2.53588,0.756734906134,2.50325962092302
"COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+](C)C)C2)c2ccccc12
",2.6615,0.567808876843,3.2120246867365063
"COCCC[C@@H]1CCCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C1
",0.2709,0.754972522622,2.9077720856743543
"NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
",1.4782,0.941466571787,2.364587369317629
"O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O
",4.5367,0.457348023999,2.9284470009328634
"CC[C@@H](NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
",4.749,0.732795424627,2.5031606323547315
"C[C@@H]1CCN(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c2ccccc2S1
",5.1161,0.589721240409,3.059180417372765
"NC(=O)NCc1ccc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)cc1
",2.311,0.779784693722,2.648450460942154
"CCN(CC)C(=O)c1ccccc1NC(=O)CN(C)C(=O)c1ccccc1
",2.8793,0.811618192392,1.9000016541457128
"C1C[C@]2(CO1)C[C@H]([NH+]1CCC(C[NH2+]C3CC3)CC1)CCO2
",-0.6548,0.754434263331,6.244182076298356
"COc1ccc2cc(C(=O)N3CCOCC3(C)C)[nH]c2c1
",2.4275,0.923006880713,2.520040491357854
"N/C(=N/O)[C@@H]1CCCC2=c3ccccc3=[NH+][C@@H]21
",-1.5338,0.250957701368,4.640649543634499
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2sccc2SC(F)F)C1
",1.8582,0.8171180180859999,4.467963966262019
"O=C(CCSc1ccccc1)NCc1nn(C2CCCC2)c(=O)c2ccccc12
",4.3102,0.5684037546199999,2.3343139712949803
"CC1CCN(C(=O)Nc2cc(N)ccc2Cl)CC1
",3.1860000000000004,0.756783291685,1.9505557336842223
"CCc1cnc2c(C#N)cccc2c1Cl
",3.32228,0.720224415573,2.4183408111116105
"O=C(CSCc1ccccc1Cl)Nc1ccc(NC(=O)c2ccccc2)c(O)c1
",5.1698,0.437797072239,1.9672476833377228
"C[NH2+][C@@H](CSc1ccccc1Cl)Cc1nc(C)cs1
",3.00152,0.8221755832969999,3.7135699631618246
"COc1ccc(-n2cc(CNC(=O)N(C3CC3)[C@@H](C)C(C)C)nn2)cc1
",2.9944,0.8182735750040001,2.9757171757676346
"CC(C)(C)n1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)cn1
",3.2395,0.756423411748,2.382599192607252
"Cc1ccc(NC(=O)c2nn(-c3ccccc3)cc2[O-])c(C)c1
",2.81504,0.8032948106119999,2.346494802559631
"Cn1c(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc2sccc2c1=O
",4.7623,0.249897854712,2.1583972882524063
"COC[C@H](O)CC[NH2+][C@H](C)c1c[nH]c2cc(Cl)ccc12
",1.8431,0.7350298430840001,4.0525702250032785
"COC(=O)c1c(SCC(=O)Nc2cc(C)ccc2C)[nH]c2cc(C(=O)[O-])ccc2c1=O
",2.02584,0.446260827791,2.7604066900277378
"O=C(C[N+]12CCN(CC1)CC2)Nc1cc(Cl)ccc1Cl
",2.0779,0.870087582655,3.457779233100444
"CCOC(=O)C1CCN(c2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])CC1
",3.299,0.334384714707,2.4295202369703546
"CC(=O)c1cccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1
",4.8407,0.698068598952,2.6922720685034136
"COc1ccccc1-c1cc(CN(C(=O)[C@H](C)Cl)C2CC2)no1
",3.4685,0.742525532477,2.8550108727393457
"COc1cccc(CNc2cc[nH+]c3ccc(Cl)cc23)c1O
",3.6336,0.7525570873080001,3.1380134670768665
"O=C(N[C@H]1CCc2cc(Cl)ccc21)c1cc2ccccc2c(=O)[nH]1
",3.5988,0.7308053091560001,2.627141226079946
"COc1cccc([C@@H]2/C(=C(/C)O)C(=O)C[C@](C)(O)[C@H]2C(C)=O)c1
",2.5398,0.659581563232,3.6290742880786304
"CC1(C)CO[C@H](c2ccccc2Cl)CN1Cc1cc[nH]n1
",3.4152,0.925320964758,3.6062928451976815
"Cc1ncc(I)c(=O)n1CCCCCS
",2.25642,0.508912050776,2.7300363082973504
"CC(C)N(CC(=O)[O-])C(=O)NC1C(C)(C)C1(C)C
",0.5909,0.813922169262,3.3515853560618454
"C[C@@H]([NH2+][C@H]1CCOc2cc3c(cc21)OCO3)C1CCC1
",1.9909,0.922761614077,4.1379765247380265
"Cc1ccccc1C[C@]1(O)CS[C@@H](C)C1
",2.79402,0.824940118058,3.5144812297344377
"COc1cc(S(=O)(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C
",3.23742,0.646806006723,2.7631437516766955
"CCc1ccc(NC(=O)Cc2cc(=O)oc3cc(OC)ccc23)cc1
",3.5452,0.705969587475,1.9383953315179203
"CC[C@@H](CO)[NH+]1CCN([C@H](C)C(=O)NC(=O)Nc2ccccc2F)CC1
",-0.1663,0.5807045627499999,4.066008919075502
"CC(=O)N[C@H]1CCCN(C(=O)c2[nH]nc(C3CC3)c2Cl)C1
",1.6812,0.898588201031,3.1463355507679736
"Cc1cc(=O)n(C)cc1NC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1
",3.74272,0.889434471964,3.1884966751131465
"Cc1ccc(NC(=O)N[C@@H](Cn2cncn2)c2ccccc2)s1
",3.21102,0.7441716659119999,2.912495886373101
"O=C(NCC(F)(F)F)C(=O)NCC1(O)CCCC1
",0.0862,0.651731329486,2.5587606182996065
"CCOC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cccc(F)c21
",3.3282,0.5123169689399999,2.5815388167245708
"O=C(NNC(=O)C1CC1)c1c(O)cc(F)cc1F
",0.8414,0.696861532731,2.266748118299608
"Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1
",3.19862,0.880888423458,2.479544045972121
"C[C@@H]1CCN(C(=O)CCOc2ccccc2-c2ccccc2)C[C@@H]1O
",3.3518,0.8917410089669999,2.742924896557712
"Cn1ncc2c1CCC[C@@H]2[NH2+]Cc1cnc(-c2cccs2)s1
",2.7461,0.794732209692,4.0784732920114415
"CC(C)CCC(=O)NNC(=O)[C@H]1CCC[NH+](C)C1
",-0.5053,0.617113127025,4.257822563610034
"CNC(=O)c1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cc1Cl
",3.509,0.869454650249,2.066567069724284
"Cc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)no1
",3.20624,0.695186223618,2.6999751862168786
"Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]n2)cc1C
",3.79504,0.731539575182,2.1238681215857387
"O=C(COc1cccc(Br)c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",4.0282,0.599824882525,1.8763379851817132
"CCCCS(=O)(=O)NCC1CCN(c2ncccc2C#N)CC1
",1.88918,0.826641682296,2.4455970510803433
"Cc1cc(O)oc2cc(=[NH+]C(=O)[C@H](C)[NH3+])ccc1-2
",-1.46328,0.609221724409,4.753688041652247
"Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cn1
",2.50812,0.744120848365,2.7441611505685994
"Cc1nc(C)n(-c2ccccc2NC(=O)[C@@H]2COc3ccc(F)cc3C2)n1
",3.2130400000000003,0.761031095077,2.8474184433467915
"COc1ccc(OC)c2c1N[C@H](c1ccccc1Cl)[C@H]1CC=C[C@@H]21
",5.1837,0.7501546642300001,3.374028243487599
"CCC[C@@H](C[NH3+])[C@@H](O)c1ccc(F)cc1Br
",2.2798,0.860418561881,3.826962520344788
"CCOC(=O)c1nnnn1CC(=O)NC(=O)OC
",-1.2676,0.698491855121,2.583756399304317
"Cc1ccc2c(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)cc(=O)oc2c1C
",3.00844,0.6774800987240001,2.9585168093882164
"C=C(Br)CSc1nc2ccc(OC)cc2[nH]1
",3.5722,0.855641035911,2.4300192445791
"CSc1ccc([C@H](Cl)Cc2ccsc2)cc1
",4.9926,0.532635573292,2.784184656635583
"C[C@@H]([NH3+])[C@@H](c1ccccc1Br)n1ccnc1C#N
",1.73708,0.945246067207,4.070879932526832
"O=C(C[NH+]1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2
",1.0419,0.626366716342,3.2503461157113973
"CC(C)Cn1ccc2cc(NC(=O)C(=O)NC3CCC(O)CC3)ccc21
",2.6555,0.7330711458120001,2.4005456116975914
"CCn1cc(CN2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)cn1
",3.9224,0.7504418284659999,3.0061607137156785
"Cc1c(C(=O)Nc2cc(F)ccc2Br)cnn1C(C)C
",3.92632,0.889533981111,2.2574875902632314
"O=C(Nc1ccc(F)cc1OCC(F)F)N[C@H]1CCS(=O)(=O)C1
",1.7782,0.852140140333,2.912638448288797
"Nc1cn[nH]c1NC(=O)c1ccc(I)cc1
",1.8488,0.740710514334,2.4860961676560236
"C[NH2+][C@H]1CCC[C@H]1CC[S@](=O)C(C)(C)C
",1.2856,0.787274484724,5.139262337565711
"CCc1nc(CN2CCN(Cc3scnc3C)CC2)cs1
",2.78822,0.842047614709,2.4763563568760554
"Cc1nccn1-c1ccc([C@@H](C)Nc2ccc(OC(F)F)cn2)cc1
",4.350219999999998,0.6918860229960001,2.865208694961657
"CC(=O)c1ccccc1NC(=O)[C@H](C)[NH2+][C@H](c1ccccc1)C1CC1
",2.9309,0.756401478846,3.471627039414857
"CN(CC(=O)NC(C)(C)C)C(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1
",1.9734,0.8916545965870001,2.760278967729485
"COc1ccc(OC)c(NC(=O)[C@H](C)N2CC[NH+](Cc3ccon3)CC2)c1
",0.4195,0.745709892151,3.77272993185828
"O=C(N[C@H](Cc1ccccc1)c1cccs1)N1CCC[C@H](CCO)C1
",3.8359,0.7985364071179999,2.954850318054026
"Cc1ccc(C(=O)Nc2ccccc2CN2C[C@H](C)O[C@H](C)C2)cc1
",3.85652,0.891083640036,2.6060121934157863
"COc1cccc2c1OC[C@@H](CNC(=O)c1c(C)[nH]c3c1C(=O)CCC3)C2
",2.83182,0.8636171296100001,3.2077852765136234
"CC(C)C[C@H]([NH2+][C@@H]1CCCS[C@H]1C)C(=O)N(C)C
",1.3368,0.8295634259319999,4.834525413984479
"C=CC[NH+](CC(=O)[O-])[C@H](C)c1ccsc1
",-0.3701,0.695961121601,5.245408702261911
"Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
",4.38912,0.552853980246,1.9555072292135325
"CCOC(=O)CN(C)c1ccc2nccnc2n1
",1.0241,0.760702861295,2.4896389554036795
"CN(C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C1CCCCC1
",4.0445,0.732059321587,2.238185678437212
"COc1ccc(Cn2ccc3nc4ccn([C@@H]5CCC[C@@H](C)[C@H]5C)c(=O)c4cc3c2=O)cc1
",4.7655,0.407666404358,3.4285694458293086
"CCOc1ccc(NC(=O)[C@@](C)(N)C(F)(F)F)cc1OC
",2.3121,0.876594626092,2.742729628414466
"CCN1C(=O)[C@](C)(C(=O)Nc2ccc(F)cc2)Oc2cccnc21
",2.3634,0.878411392017,2.844426345632684
"COc1cc(CNC(=O)C2(c3ccccc3)CCC2)ccn1
",2.8283,0.916469912788,2.1286706099340087
"Cc1ccc(NC(=O)[C@H]2CC=CCC2)c(C)c1
",3.59824,0.751928713374,2.435026383529145
"Cn1ncc(C(=O)Nc2ccc(Cl)cc2)c1C(F)(F)F
",3.3446,0.907527404235,2.0956132312888727
"CC(=O)N[C@@H](CC(=O)NCc1ccc[nH]1)c1ccc(Br)cc1
",2.6609,0.7346275319600001,2.760446775500656
"Cc1cc(C)c2c(n1)sc1c(N3CC[NH+](C4CCCCC4)CC3)ncnc12
",2.89394,0.734290216672,3.716220606433932
"N#Cc1ccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)cc1
",2.99978,0.891235119417,2.146185851561258
"CC(C)Sc1ccc(NC(=O)C2CC2)cn1
",2.9306,0.809966241053,2.137806167656024
"Cc1ncc(C(=O)NCc2cc3n(n2)CC[NH2+]C3)c(-c2ccccc2)n1
",0.65552,0.736993357741,3.283846695941393
"CC(C)[C@H](NC(=O)c1n[nH]c2ccc(Cl)cc12)C(=O)Nc1ccccc1
",3.6094,0.624509937779,2.476727713175432
"CC[C@@H](CNC(=O)Nc1ccc[nH+]c1N1CCOCC1)c1ccccc1
",2.6526,0.834002644984,3.50007223649638
"O=C1C[C@H](C(=O)N2CCN(C(=O)C3CC3)CC2)CN1CCc1ccccc1
",1.1584,0.7923862294760001,2.5287015602299068
"O=C(N[C@@H](CO)c1ccccc1F)[C@H]1C[C@]12CCCc1ccccc12
",3.2695,0.8832085254559999,3.843196987396256
"CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]C(CO)CO)C1
",-0.6512,0.558976465632,4.367760726077534
"COc1ccc(S(=O)(=O)c2c(SC)nn(CC(=O)Nc3cccc(Cl)c3)c2N)cc1
",3.3207,0.503566453824,2.407517591588979
"COc1cc(-c2noc(-c3cc4cc(Br)cc(OC)c4oc3=O)n2)cc(OC)c1OC
",4.3069,0.351389480415,2.5625525099684445
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
",3.00118,0.861209270398,2.2167141048482755
"COc1ccc(OC)c(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1
",4.03942,0.8223743421680001,3.207903035175628
"CCc1ccc([C@H](C)NC(=O)Nc2nnc(Cc3cccc(OC)c3)s2)cc1
",4.5826,0.585679703915,2.585164846351251
"NS(=O)(=O)c1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
",3.2207,0.441934278758,2.2179225454347207
"CSc1nnc(CCNC(=O)[C@@H]2[NH+]=c3ccc(Cl)cc3=C2C)n1-c1ccc(F)cc1
",0.3936,0.551278799357,3.7368590946077767
"COc1ccc(-c2ncc(C(=O)NC(C)(C)c3nccs3)s2)cc1
",3.9403,0.7239251528730001,2.573339817564678
"O=C1c2ccccc2[C@@H](c2c[nH]c3ccccc23)N1C[C@H]1CCCO1
",3.8921,0.7648211730840001,2.9859222458300625
"C[C@H](CNC(=O)Cn1cccc1C(=O)[O-])[NH+](C)C
",-2.4992,0.62147289359,4.333013689218967
"C[C@H](Sc1nc2ncccn2n1)c1ccc(OC(F)(F)F)cc1
",3.8762,0.653064186742,3.0257476959641982
"CCC[C@]1(C)CCCN(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)C1
",3.7629,0.8372350733380001,3.1723894893178954
"CC(C)c1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1
",4.537,0.744898465924,1.9342434187775908
"C[C@@H]([NH2+]CCC1=CCOCC1)c1ccc(-n2cncn2)cc1Cl
",2.2819,0.826654668214,4.10753469234325
"CCCC[C@@H](O)[C@]1(C#N)CCc2ccccc21
",2.94528,0.8543509251800001,3.5623767806831665
"C/C=C(/C)C(=O)N1CC[C@H](C)[C@@H]2CCCC[C@@H]21
",3.3798,0.625652313856,3.645870432353578
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)CCCC[NH3+]
",-1.3234,0.622592883301,5.644765031371581
"CCC[C@@]1(C(=O)[O-])CCCN(C(=O)C[C@H]2CCCCO2)C1
",1.1044,0.771651712733,3.60851607481585
"O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCO2
",1.907,0.7498223618019999,2.6320012138726203
"CCS(=O)(=O)N1CCC(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
",0.2564,0.541958697399,3.5464345984792347
"C=CCNC(=O)C(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[nH]1)CCC2
",-0.00658,0.5483432397720001,2.9224354120008176
"CC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3cc(C)ccc32)cc1
",2.31752,0.884204941583,2.017010943625936
"CC[C@H](C)NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
",3.72994,0.886382669633,2.4809887357984235
"CC[NH+](C)CCNC(=O)NCc1cccc([N+]2=CCCC2)c1
",0.529,0.644937000902,4.416162691842379
"C[C@@H]1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1
",3.9984,0.8670228146629999,2.574173552905416
"COCCCC(=O)NCCC12CC3CC(CC(C3)C1)C2
",3.1357,0.717358635326,3.5269010533845466
"O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)NC1CC1
",0.8244,0.828837335589,2.362704382354732
"C[C@H](NC(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1)[C@H]1CCCO1
",1.1077,0.834052534674,3.255949352716101
"CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C12CCCC2
",3.3577,0.708656344897,4.319681843107283
"Nc1cccc(CS(=O)(=O)Nc2cc(F)cc(F)c2)c1
",2.4889,0.8509606259360001,2.138077473713116
"COc1ccc(Cn2ccc3nc4nc(C)nn4c(-c4cccc(OC)c4)c3c2=O)cc1
",3.48012,0.417677254565,2.5091157557738626
"COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2C)cc1
",2.57124,0.85494024418,1.8145899239594487
"COC(=O)[C@H](NC(=O)C1=c2ccccc2=[NH+]C(=O)C1)C(C)C
",-2.2184,0.654765043548,3.8544210434907296
"CC(=O)N1C[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21
",4.0634,0.614143816411,3.037642848354672
"C=CCN(CC(=O)[O-])C(=O)/C=C/c1ccc(OC)cc1
",0.4729,0.546229825551,2.668800550636192
"O=C(NCc1cccnc1)C(=O)Nc1ccncc1
",0.7315,0.806450090703,1.930258174293748
"CCC(CC)CN1CC[C@](F)(C(=O)OC)C1
",2.0096,0.6812411882770001,3.419546716214024
"Cc1sc2[n+](c1-c1ccc(NC(=O)C(C)(C)C)cc1)CCN2
",3.42112,0.8168984226620001,3.1142386156987367
"CCC[C@H]1C[C@@H]1NC(=O)C(=O)NCc1ccc(F)cc1
",1.7467,0.812209573565,2.878154290937344
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)N2CCc3ccccc32)CC1
",1.57084,0.6999269667,3.1265214489873148
"Cc1c(NC(=O)c2c(NC(=O)C[NH2+]C3CC3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C
",2.34132,0.484320786827,3.178082053961478
"Cc1cc(F)ccc1CCNC(=O)CN1C(=O)CCc2ccccc21
",2.77222,0.904588661431,2.063599665212396
"Cc1ccc2[nH+]c(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)[nH]c2c1
",2.96232,0.7376067321520001,2.9740697488202703
"C[NH+](CCO)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1
",0.5422,0.822343712766,3.715678061523871
"CCCCNC(=O)C(=O)Nc1ccc2nc(C(C)(C)C)sc2c1
",3.4486,0.650764955791,2.263748564182624
"CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)CC#N)CC1=O
",2.92508,0.748044160739,3.180777618217242
"C[C@@H]1CN(CCn2c3ccccc3c3cc(Cl)ccc32)CC[NH+]1C
",2.6667,0.76871850147,3.780608052999853
"COc1ccc(N[C@H]2CCCS[C@@H]2C)cc1O
",3.0968,0.8574242775509999,3.2900662037600887
"CNC(=O)CC1CCN(C(=O)CC[C@@H]2CCCO2)CC1
",1.3203,0.836377184275,2.699313603152902
"COc1cc(CNC(=O)N(C[C@H]2C[C@@H]2C)C(C)C)c2ccccc2n1
",3.8194,0.842054395642,3.1489495621095536
"CCC(CC)(CCO)CNC(=O)Nc1ccc(F)cc1Br
",3.8985,0.667238764585,2.5389885597034247
"C[NH2+][C@H](Cc1nc([C@]2(C)CCCO2)no1)C(C)C
",0.8555,0.859228715335,4.724689778680679
"C[C@H]1CCC[C@@H]1[NH2+]Cc1cc(Cl)ccc1[N+](=O)[O-]
",2.5002,0.673559477109,4.073114701757602
"CCC(CC)N(C)c1nc(C(F)(F)F)ccc1/C(N)=N/O
",2.8197,0.376980502663,2.8678321519007017
"Cc1ccc2c(c1Br)/C(=N/NC(=O)CCC(=O)NCc1ccccc1)C(=O)N2
",2.62652,0.597015124696,2.532398781274152
"O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(OC(F)F)cc1
",2.5642,0.524857428624,2.1796729254007734
"COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
",4.39502,0.30725477254,2.2082164626756557
"N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1
",2.30068,0.802714657475,2.062760153320351
"Cc1ccc(C(=O)N2CCC(NC(=O)N[C@H](C)c3cc(C)oc3C)CC2)cc1
",3.86986,0.8145297807080001,2.641570970611607
"O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCC(=O)N2Cc1ccco1
",3.6574,0.8210282533490001,3.148054269428175
"S=c1[nH]nc(-c2ccco2)n1C1CC1
",2.53559,0.7682908389499999,2.6120286626152165
"CCC[C@@H]1[C@H](C)CCC[NH+]1CC(=O)Nc1cccnc1Cl
",2.157,0.821554197931,4.472346763574668
"Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(C(F)(F)F)c3)C2=O)cc1C
",3.98864,0.6031103190070001,2.2906664515452544
"Cc1cc(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)nn1C(C)(C)C
",3.54872,0.819192130289,3.1988759835142355
"Cc1ccc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)cn1
",2.75142,0.8591156932289999,2.309740882492145
"CC[NH2+][C@@H](Cc1cccc(F)c1)c1cc(C)c(F)cc1F
",3.27942,0.856636074101,3.487409290821024
"Cc1ccsc1CNC(=O)CN1CCO[C@H](c2ccc(Cl)cc2)C1
",3.39962,0.8660658919509999,2.7217084501602127
"COC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccn1)OC
",4.989,0.311910428779,2.6786130187521757
"Cc1sc(C(=O)Nc2ccccc2C(N)=O)cc1-c1ccc(F)cc1
",4.21382,0.707115097158,2.001992554857962
"Cc1cccc(N2CCN(C(=O)c3noc4c3CCCCC4)CC2)c1C
",3.52274,0.7573852012610001,2.339271335617505
"C[NH+](CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCC1
",1.21738,0.880507795809,3.7344327836746447
"Cc1nc2ccccc2n1CCC(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1
",3.1844200000000003,0.507851746818,3.0789551382783733
"CCC[NH+](C)C[C@@H]1CCN(CCN2CCCc3ccccc32)C1
",1.6858,0.8273636011319999,3.876233955742965
"CCc1nncn1CCNC(=O)N[C@@H](C)[C@@H](C)CO
",0.1566,0.674026015302,3.510270089112689
"Cc1cc(C)n(-c2ccc(N3CCC([NH+](C)C[C@H]4COCCO4)CC3)cc2)n1
",1.38804,0.8538093205830001,4.007937828975359
"CCc1nn(C)c(OC)c1CNC(=O)C1(c2ccc(C(C)(C)C)cc2)CC1
",3.6366,0.823687518613,2.6580389228496117
"CC(C)CC[C@H](C)NC(=O)N1CCC(C(=O)Nc2nncs2)CC1
",2.7229,0.819033730121,2.8592417302480686
"Cc1cccc(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)c1
",3.91242,0.594570999613,2.5068786654728608
"Cc1cc(C)c2c(c1)/C(=C1\SC(=S)N=C1[O-])C(=O)N2
",1.75714,0.587993030235,3.4857995352404934
"CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1C
",3.7959,0.819614846831,2.7701117646912365
"CCCn1c(C[NH+]2CCC(C)CC2)nc2cc(NC(=O)c3cccs3)ccc21
",3.5749,0.6516855817189999,3.3183631002182192
"CCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1C
",3.73492,0.877551472222,1.6446736724452684
"CC(=O)Nc1nc2nc(-c3ccccc3)cc([O-])n2n1
",0.8233,0.753968606849,2.733809722516943
"Cc1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1c(=O)oc1ccccc12
",3.28182,0.367698687153,2.550630104848276
"C[C@@H]1CC[C@H]([NH+]2CCN3CCC[C@@H]3C2)[C@@H]1C
",0.7839,0.701673316905,5.214340507652106
"CC(C)(C)c1nnc(NC(=O)c2ccc(OCC(F)F)nc2)s1
",3.1268,0.891294291343,2.5892958169298783
"Cc1cccc2cc(C#N)c(=O)[nH]c12
",1.7082,0.682451402856,2.173118455514624
"CC(C)c1ccsc1C(=O)NNC(=O)CC1CCCCC1
",3.6029,0.813893421153,2.377436840771152
"O=C(CCc1ccncc1)N1CCOC[C@H]1C1CC1
",1.6516,0.833346717907,2.7799374689893317
"CCC1=c2ccccc2=[NH+][C@@H]1C(=O)NCc1csc(-c2cnccn2)n1
",-0.4404,0.6676793280300001,3.918692479411359
"CCc1cccc(CC)c1NC(=O)CSCc1cc(O)n[nH]1
",3.112,0.72312930277,2.7432963100403547
"O=C(Nc1cccc(CCc2ccncc2)c1)c1ccco1
",3.7121,0.757670567118,1.8946738897311344
"CC(=O)NCCC[NH+](C)Cc1occc1C
",0.12892,0.693783959513,4.2310337140998575
"CCn1ncnc1[C@H](NCc1cc(=O)c2c(C)ccc(C)c2[nH]1)C1CC1
",2.99724,0.708388911215,3.4256444676538305
"CC1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)CC1
",3.6955,0.6071071568199999,2.7986404857118927
"O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1Cc2ccccc2S1
",1.0067,0.89705840373,3.2283399115978964
"O=C(Cc1csc(NC(=O)c2ccsc2)n1)Nc1ccc(Cl)cc1
",4.2915,0.667612590817,2.0734421685385134
"CCCOc1c(Br)cc(C(=O)N2CCN(c3ncccn3)CC2)cc1OC
",2.9989,0.688110370217,2.2103441436562026
"C[NH+](CCC(=O)Nc1cccc(F)c1)CC1(O)CCCC1
",0.9741,0.743016977844,3.6100137056931194
"Cc1ccc(OCC#N)c(CCl)n1
",2.0312,0.6986985919679999,2.588401288470365
"CN(C)c1cccc(C(=O)NNC(=O)Cc2ccc(OC(F)F)cc2)c1
",2.3577,0.773995521423,2.071494874079045
"O=C(CSc1nc([O-])c2sccc2n1)N1CCN(Cc2ccccc2)CC1
",2.2014,0.48520669603,2.6224971400269212
"COc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3o2)cc1
",4.1999,0.501125836416,2.4058945599742483
"CCOC(=O)Cc1csc(NC(=O)C2(c3ccc(F)cc3)CC2)n1
",3.0581,0.805394271856,2.2729023791909353
"CC(C)NS(=O)(=O)c1ncccc1C#N
",0.63998,0.8327740437060001,2.558754657265455
"CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C
",2.52704,0.830561288339,2.2554190683444766
"C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)c1ccc([N+](=O)[O-])o1
",4.1054,0.585024946034,3.2028500958859234
"Cc1sc2nc(S[C@@H](C)C(N)=O)n(C)c(=O)c2c1C
",1.57774,0.695124609845,2.847197552905415
"O=C(CCc1cccc([N+](=O)[O-])c1)Nc1c(F)cccc1F
",3.4443,0.664754021174,1.9011634580694812
"CCCCC[NH+]1CCC(NC)CC1
",0.4433,0.606869966255,4.318535799904876
"C[C@@H]1CC(Nc2nc(Br)cs2)C[C@@H](C)C1
",4.1422,0.850676865552,3.524407603360812
"CCOc1ccc(Br)cc1[C@@H]([NH3+])C(C)(C)c1ccccc1
",4.1086,0.833964630674,3.0353347550120056
"CNC(=O)c1cccc(CN2CC[NH+]([C@@H](C)c3cccc(OC)c3)CC2)c1
",1.5165,0.8204188976540001,3.473458802987152
"COc1ccc(C(=O)Nc2nc3c(s2)COCC3)cc1OC
",2.4853,0.936165866367,2.2638530275164257
"C[C@@H](Cc1cccs1)N(C)CC(=O)c1ccc(Br)s1
",4.3178,0.687411738294,2.9856216806267497
"CSc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1
",4.0986,0.557497712097,3.314276000808692
"CC(C)(C)N1C[C@H](NC(=O)N[C@@H](c2ccccc2)c2ccncc2)CC1=O
",2.8696,0.86704570999,3.167188184972129
"CN(CCCc1ccccc1)c1ccc(N)c(N)[nH+]1
",1.7341,0.863343403832,3.1155591999347743
"COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1ccccn1
",3.9206,0.6187222765020001,2.5381082360586955
"C[C@H]1CCCC/C1=N\NC(=O)c1ccccc1Cl
",3.6359,0.7931954845029999,2.6044243792642146
"O=C(Nc1nc2c(s1)CCC2)c1ccccc1
",2.8841,0.875211186118,1.8286967356867088
"CC[NH+](Cc1ccsc1)[C@H](C)c1cccc(O)c1
",2.6197,0.847828364978,4.168870194970272
"COc1cccc(CNC(=O)N[C@H](C)c2cc(C)sc2C)c1O
",3.63954,0.761181164235,2.7014780087283583
"CNC(=O)CSc1ccc(C)cc1
",1.83312,0.7505481811229999,1.7199782115472877
"O=C(NCCNc1ncnc2c1oc1ccccc12)c1ccccc1Cl
",3.8713,0.507094506632,2.19935033966609
"C[C@@H]1C[C@H](NC(=O)Nc2cnn(CC(F)F)c2)C(=O)N1c1ccccc1
",2.4637,0.8559776722210001,3.3599484870417804
"C[C@@H]1[NH2+]CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
",2.2691,0.8666234835340001,3.855211891669944
"Cc1ccc(C[NH+](CCS(C)(=O)=O)C(C)(C)C)c(C)c1
",1.53144,0.903614927952,3.830683067494229
"OCCC[NH+]1CCN(c2ccccc2)CC1
",-0.2261,0.7597763798299999,3.511452894333603
"O=C(C[NH+](Cc1ccncc1)C1CC1)N1CCC[C@@H](C(F)(F)F)C1
",1.4298,0.888103708862,4.218733875392903
"CN(Cc1ccccc1)S(=O)(=O)Cc1cccc(N)c1
",2.2306,0.861065675492,1.94805892725957
"O=C(NCCCOC[C@H]1CCCO1)N1CCC(c2ccccc2)CC1
",3.1613,0.760929962263,2.6114595046012004
"C[C@@H](CNC(=O)N1CCCSCC1)C[NH+]1CCCCC1
",0.8398,0.8199475655159999,4.300974569228568
"Cn1nc(C(=O)NCCCc2ccccc2)c2c1-c1ccccc1SC2
",4.0554,0.670244273677,2.295089206062851
"O=C(Cc1cccc(OCc2cccnc2)c1)NCC#Cc1ccccc1
",3.3710000000000004,0.675950674498,2.147844807991868
"NNC(=O)CC1CC[NH+](Cc2ccccc2)CC1
",-0.1385,0.407007697435,3.600017792855821
"COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c(C)cccc2n1C
",2.26282,0.6153997418899999,2.505292511626706
"O=C(N/N=C/c1ccc(Cl)cc1)[C@@H]1C=C(c2ccco2)N=N1
",3.2586,0.68269877311,3.435772341567654
"CCOc1ccccc1C(=O)OCn1nnc2ccccc21
",2.6445,0.6749126089380001,2.0215235975713717
"COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1OC
",4.19192,0.54157064273,2.090897400153704
"O=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCCCC1
",5.0255,0.5315358085890001,2.2311810303261552
"CN(C(=O)NCc1cccnc1-n1cncn1)C1CCCCC1
",2.1364,0.94121464965,2.4604931598854307
"O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc2c(c1)OCO2
",2.169,0.451104549196,3.0838269088753467
"CCCn1c(C)nnc1CS(=O)(=O)[C@H](C)C(=O)NC1CCC(C)CC1
",1.99472,0.796149791371,3.0866246690869525
"C[C@@H](CC(=O)N[C@H](C)c1cccc(N2CCCC2)c1)NC(=O)C1CCCC1
",3.549,0.752148586925,2.8361837630782336
"O=C(NCCn1cccn1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12
",3.7081,0.535243665045,2.609660429278048
"Cc1oc(C)c(/C([O-])=N/S(=O)(=O)Cc2ccc(C#N)cc2)c1C
",1.71344,0.6309073744479999,3.0869082593261914
"C[C@H](N[C@@H]1CCN(CC(F)(F)F)C1=O)c1ccc(F)cc1N(C)C
",2.7055,0.828441870884,3.4541266566787816
"C[C@@H]1CCN(C(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)[C@H](C)C1
",2.5737,0.872452892859,3.179518687766505
"CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cc[nH]n2)C1
",3.0729,0.6371589609139999,3.341789851444833
"C[C@@H](NC(=O)NC[C@@H](O)c1ccco1)c1ccccc1Cl
",3.0268,0.785840130932,2.8766623590400986
"CC[C@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1ccc(Cl)cc1
",4.0844,0.78815712197,2.9212466147883087
"CC(C)C(=O)Nc1ccc(C(=O)N2C[C@@H](C)CC[C@@H]2C)cc1
",3.5417,0.906205316512,2.673055094490905
"CC(C)(C)c1cc(C[C@@H]2C[C@H]([NH3+])C2(C)C)no1
",2.1712,0.859526470918,4.358834472990857
"N#CCCCSc1n[nH]c(=O)n1C[C@H]1CCCO1
",1.14628,0.625552801505,3.1125229347810954
"Cn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(Br)c1
",3.8918,0.470620729077,2.1341099496638147
"COc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+]2CCCCCC2)cc1
",1.2886,0.648248527865,3.74868198687988
"CSc1ccccc1-c1nnc(NC(=O)c2ccc(C#N)cc2)o1
",3.5824800000000003,0.71409090942,2.2537210983044
"CC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(C(C)C)cc3)C2=O)c1
",3.8933,0.748914745768,2.105473816852013
"CCc1nc2c(s1)[C@@H](NC[C@]1(O)CCc3ccccc31)CCC2
",3.5065,0.882208816098,3.6341019235960084
"C[C@H]([NH2+]CC1(CO)CCOCC1)c1cncc(F)c1
",0.6342,0.839347077872,4.062187911879773
"O=C(NCc1ccccc1Cl)[C@@H]1CCCN1C(=O)C1CC1
",2.3572,0.928956009211,2.289940172446704
"N#CC1(NC(=O)c2nc(-c3ccccc3)cs2)CCOCC1
",2.61268,0.942087325715,2.576509895648295
"CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ncc(Cl)c(C)c3Cl)C2=O)cc1
",4.05502,0.62748689982,2.9194223194173996
"O=C(Nc1ccc(SC(F)F)cc1)N1CCN(c2cc[nH+]cc2)CC1
",3.1695,0.834989105714,3.0634858515612584
"C[C@H](NC(=O)CCc1nc(-c2cccnc2)no1)[C@@H]1CCCO1
",1.7479,0.879462434013,3.0847030717016337
"C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCOC(C)(C)C1
",2.2834,0.8569625250480001,2.8471664281061155
"Cc1nn(C)c(C)c1C[C@@H](C)C(=O)[C@@H](C#N)c1ccc(F)cn1
",2.62612,0.847555860764,3.6186701951415055
"C[C@](O)(c1ccc(Cl)cc1)[C@@]1(C#N)CCOC1
",2.47778,0.877915185888,3.7970315270006787
"CN(Cc1cnc(N2CCOCC2)nc1)Cc1cc(Cl)cn1C
",1.9371,0.8401250306370001,2.712647465281526
"O=C(c1ccsc1)c1ccc(F)cn1
",2.5132,0.7071123038480001,2.2975998164613696
"CCCOc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O
",4.8768,0.513018947184,2.021907005407412
"Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/C=N/NC(=O)CSc1ccccc1
",3.63974,0.270472316654,2.327380306136609
"Clc1ncc(Br)c(Nc2ccc(N3CCCC3)cc2)n1
",4.2363,0.804502821019,2.156328527486929
"CCc1ccccc1NC(=O)[C@@H](CC)Sc1nc2cccnc2[nH]1
",4.0297,0.640801793544,2.7985245036719193
"C[NH+]1CCN(C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)cc([N+](=O)[O-])c2)CC1
",-2.4642,0.47723844032,4.172740731068791
"O=C(Nc1nc2c(s1)CN(C(=O)COc1ccccc1F)CC2)c1ccco1
",3.0912,0.701454435814,2.364552843807962
"c1cc(N2CC[NH+](C3CCSCC3)CC2)ncn1
",0.0771,0.8432006773890001,4.103225682402171
"CCOc1ncccc1CNC(=O)c1cc(Cl)c2c(c1)OCO2
",2.7924,0.904549755019,2.233807605141667
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)NCCC(=O)N(C)C
",-1.0572,0.694097028406,4.174504707104571
"CC(C)CC1(C[NH2+]C[C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)CCCC1
",1.2706,0.734341949039,6.343754165324725
"CC[NH+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@@H]1COc2ccccc2O1
",2.77502,0.694020394811,4.131412980968048
"CCOc1ccc(-c2nc(CN3CCNC(=O)[C@@H]3C(C)C)cs2)cc1OC
",3.1738,0.7767347934379999,2.921961218992198
"C#CCNC(=O)C[C@@H](NC(C)=O)c1ccc(C)cc1
",1.31172,0.79117807006,2.601223612077012
"Cc1cc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c(C)n1Cc1ccccn1
",1.34364,0.871838936668,3.8406448416126584
"CCC[NH+](Cc1ccc(-n2cncn2)c(C)c1)C[C@@H]1CCCCO1
",1.93972,0.8490558925689999,4.177564211623837
"CC(C)(C)OC(=O)NC[C@@H](Cc1ccc(F)cc1)[C@@H]1CCCC[NH2+]1
",2.625,0.8649819435439999,3.9022851957143727
"CCn1c(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c(=O)c2ccccc21
",1.839,0.706006909372,2.001306361230709
"O=C(c1cccc(OCC(F)F)n1)N1CCC[C@H]1c1ccncc1
",3.0978,0.833043858334,2.9619151391234237
"FC(F)(F)[C@@H]1CN(CCCc2cccnc2)CCO1
",2.2773,0.8436012835430001,2.880734065725928
"CC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)c1
",2.95578,0.7811711923260001,2.3406805362182173
"Cc1cc(NC(=O)C2CC2)sc1C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",2.8414200000000003,0.774411272052,2.954588884812789
"CC(C)CCO[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1cccc(F)c1
",3.1169,0.7929494767569999,3.1450505654540355
"Cc1cc2n[nH]c(=O)n2c(NC2CCCC2)n1
",1.08052,0.824384728482,2.7339566917306666
"CCC[NH2+]CCCCc1nc(C)cs1
",1.7476200000000002,0.69221883729,3.747482508769061
"COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C/c1ccc(Cl)c(Cl)c1
",4.4592,0.544958374376,2.460277566386736
"CCOC(=O)NNC(=O)c1cn(-c2ccc(C)cc2)nc1-c1ccccc1
",3.23862,0.685127949554,2.0758692185812784
"CC(C)CC1(c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)CCC1
",3.6079,0.8137780831270001,2.567168344402406
"Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)N(C(C)C)C3=O)cc1
",4.99212,0.680475213822,2.7828510008466663
"O=C(CCn1ccccc1=O)NNc1ccc(-c2ccccc2)nn1
",1.8387,0.67559685474,2.27202531415346
"COc1cc(OC)c([C@@H]2CC(=O)OC3=c4ccccc4=[NH+]C(=O)[C@H]32)cc1OC
",-0.5921,0.74139281942,4.113252358889888
"CC(C)CC1(CNC(=O)Cn2nc3ccccn3c2=O)CCCC1
",2.2187,0.8852022900929999,2.689883708967395
"COc1ccc(C)cc1CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O
",3.4469199999999995,0.79321114401,2.5391283454199005
"Cc1ccc(OCC(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1
",1.55894,0.796711534078,2.2979234769793173
"C[C@H]1[C@@H]([NH3+])C[C@@H](C)N(Cc2ccccc2)[C@H]1C
",1.9159,0.83594931928,4.055904263785355
"COCc1cccc(OCC2(CN3C(=O)N[C@@]4(CCc5ccccc5C4)C3=O)CC2)c1
",3.4715,0.681624426835,3.60208115054051
"C[C@@H]1CCN(C(=O)NCc2cccnc2OCc2ccccc2)C[C@@H]1O
",2.5729,0.862431640483,2.940916149844732
"C[C@@H]1SCCC[C@]1(CC(=O)[O-])N1CCOCC1
",0.1129,0.738275808402,4.370902742221627
"O=C(NCCNC(=O)c1nc(-c2ccccc2F)no1)c1ccc(Cl)c([N+](=O)[O-])c1
",2.5971,0.330299090857,2.3268921646063223
"Cc1nc2cc(NC(=O)C(=O)N[C@H]3CCN(C(=O)C(C)C)C3)ccc2o1
",1.44782,0.8163891069120001,2.857346021921481
"COCCn1cnnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1C
",3.00562,0.765795773685,2.6985125554316536
"CC(C)C[NH+](Cc1ccc(C(N)=O)cc1N)C1CCCC1
",1.3512,0.699525195555,3.999148813367442
"Cc1n[nH]c(=S)n1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
",4.43191,0.597381799105,2.84301082596804
"O=C(NNc1ccccc1)Nc1cccc(OCc2cscn2)c1
",3.8707,0.576370394343,2.1725385461351965
"COc1ccc([C@H]2CC(c3ccccc3O)=NN2)cc1
",2.8395,0.89329726419,2.7293716514566846
"C[C@@H](O)C[C@@H](C)CNc1ccc(Br)cn1
",2.6630000000000003,0.8632339279369999,3.1537445371587207
"OC[C@H]1CCC[NH+](Cc2cccnc2)C1
",-0.1312,0.74703648147,4.5192377232409315
"Cc1ccc([C@@H](C)OC(=O)CCNC(=O)c2ccc(F)cc2F)cc1
",3.69752,0.788456700473,2.4216432703067032
"CC(C)(C)OC(=O)N1CC(=CC(=O)Nc2ccccc2F)C1
",2.9413,0.846891114589,2.329014882610487
"COC(=O)C1=C(C)N=C(c2ccco2)[C@H]1[C@@H]1C(=O)Nc2ccccc21
",2.8814,0.8671481675139999,3.4642728651384287
"C[C@@H]1CCC[C@@H](C(=O)N2CCC(OCc3ccc(F)cc3)CC2)C1
",4.1596,0.7958116731129999,2.8225023673811234
"COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OC
",2.2785,0.6946289438009999,2.5760351980219625
"COc1ccc(NC(=O)[C@H](NC[C@@H]2COc3ccccc3O2)c2ccccc2)cc1Cl
",4.458,0.545095579611,2.9205131332142376
"COc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2Cl)C[S@](=O)C3)cc1
",4.2023,0.6391991531369999,2.965954627266541
"Cc1ccc(O)c(C(=O)N2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)c1
",3.66752,0.830800549315,3.0509156904731167
"CCOc1cc2c(cc1NC(=O)Cc1csc(-c3ccsc3)n1)O[C@H](C)C2
",4.7749,0.6186148706319999,2.9658390919289768
"C[NH+](Cc1ccc(Br)cc1)Cn1nc(-c2cccs2)c2ccccc2c1=O
",3.5599,0.5022939413090001,3.4578497428165513
"COC(=O)C1(N(C)C(=O)C[C@@H](C)C(C)C)CCCCC1
",3.0029,0.7210733319410001,3.266209287210652
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(O)c(Cl)c1
",2.4091,0.798329771904,3.0671035400939686
"CC(C)NC(=O)NNC(=O)CCCNC(=O)c1ccsc1
",0.9969,0.472144603354,2.2718759811748743
"O=C(NC1CCN(C(=O)c2ccccc2F)CC1)N1CCC[C@@H](CO)C1
",1.8442,0.866491999368,2.5797103150607743
"Cc1nc(Br)ccc1NC(=O)C[C@H](C)n1cccc1
",3.54382,0.8546180245460001,3.108857674821235
"CCn1c(SCc2cccc(C(F)(F)F)c2)nc2c(c1=O)SCC2
",4.2225,0.5707687905250001,2.590413286194382
"O=C(Cn1cnnn1)Nc1cccc(NC(=O)c2ccccc2)c1
",1.5641,0.748837158897,1.9049615951988093
"C[C@@H](NC(=O)CCc1ccccc1O)C(=O)N1CCOCC1
",0.6883,0.853452070949,2.4960500013071094
"N#Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc(=O)ccc2c1
",3.05878,0.680511065941,3.200101666464958
"CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(O)CC3)cc2c1
",1.7112,0.568619469452,4.0053764758463135
"CCOC(=O)C1=NN[C@]2(CCc3ccccc3C2=O)[C@H]1c1ccc(Cl)cc1
",3.5138,0.805797399373,3.8914910298017884
"O=C(NO[C@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1Cl
",2.4362,0.680807799154,2.803928756420687
"C=CCO[C@H](C)C(=O)Nc1ccc(N2CCSCC2)cc1C
",3.07782,0.808142668177,2.856235361108597
"Brc1cccc([C@H]2C[C@H](c3ccc(I)cc3)Nc3nnnn32)c1
",4.1865,0.535615489561,3.611193772046065
"C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1
",2.2987,0.684180217191,3.1991475431275056
"C[C@H](O)[C@@H](C)c1ccc(-c2ccccc2)cc1
",3.8379,0.8163320644130001,2.3534575499139336
"Cc1ccc(CC[S@@](=O)Cc2sc(-c3ccccc3)nc2C)cc1
",4.91834,0.601224941307,2.819410122401015
"C[C@@H](c1ccco1)[NH+](C)CC(=O)NC1CCCC1
",0.9141,0.829319176646,4.000101869178415
"COC(=O)CC[C@@H](C)[NH+]1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
",1.3530000000000002,0.821496303563,4.237957380613963
"C=CC(=O)c1c(Cl)cc(Cl)nc1Cl
",3.4105,0.438340730667,2.8903420124522654
"CC[C@@H](NC(=O)NC[C@@H]1CC[NH+](C2CC2)C1)c1cccc(Cl)c1
",2.1575,0.7346199080760001,4.3224389325640304
"Cc1ccccc1NC(=O)/C=C/c1ccc(Br)s1
",4.47092,0.794064098391,2.039470629611824
"O=C1C[C@H](C(=O)N2C[C@H](O)[C@H](O)C2)CN1CC1CC1
",-1.1911,0.710739754139,3.465701830925365
"CCCS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1
",3.1189,0.779896780133,2.248079192607252
"C[C@@H]1OCC[C@@H]1C(=O)NCc1ccc(C[NH+]2CCCCCCC2)cc1
",2.0768,0.8616744386740001,4.1613927838074485
"COC(=O)[C@]1(F)CCN(C(=O)Nc2cnccc2C)C1
",1.50892,0.8420279435950001,3.1399914537233844
"CCOC(=O)/C(C#N)=C/N/N=C(C)\C(C)=N\O
",0.77258,0.186651590785,3.3888573510713247
"C[C@H]1CC[C@@H](C)N(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
",2.7317,0.6781917495759999,3.1768912483370566
"Cc1noc(CCC(=O)OC(C)C)n1
",1.26222,0.689233090001,2.236467225368252
"Cc1ccccc1[C@]1(CC[NH+]2CCCCC2)CCOC(C)(C)C1
",3.28072,0.88463534448,4.2210764103267575
"CC(C)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2
",2.1815,0.845877721831,2.230428379033785
"O=C(CNC(=O)c1cccc(-n2cnnn2)c1)Nc1cc(Cl)ccc1Cl
",2.3376,0.6961397731910001,2.1064933148274854
"COc1ccc(/C=C/c2noc(C)c2NC(=O)COc2ccccc2Cl)cc1
",4.83292,0.589497756446,2.2847604292780463
"CCOC(=O)Cn1c([C@H](C)Br)nc2ccccc2c1=O
",2.4155,0.634070969709,2.683637327849258
"Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)n2)s1
",3.88962,0.535959348381,2.8465703058042404
"CC[NH+]1CCN(c2cc(CNC(=O)NC3[C@@H](C)CCC[C@@H]3C)cc[nH+]2)CC1
",0.8494,0.725706904181,5.112349397443868
"Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[NH+](C)C1CCCCC1
",3.44132,0.6340690212300001,3.9277849512354113
"CCCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2cc(F)ccc21
",2.5832,0.891423353443,4.1749284000196525
"CC(C)[C@@H](NCC(=O)NC1CC1)c1ccccc1
",2.2519,0.809883758699,2.3060169584497348
"COC(=O)c1cccc(C(=O)N(Cc2ccccc2)C2CC[NH+](C)CC2)n1
",1.1877,0.81547155627,3.123271416383476
"O=C(NCc1ccccc1COCc1ccccc1)c1ccc2[nH]cnc2c1
",4.2097,0.491048632344,2.1324472110204
"CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2SCCc3ccccc32)CC1
",3.5327,0.8377402083159999,3.0365201262418187
"C[C@H](c1ccco1)N(C(=O)NCCCc1nc2ccccc2s1)C1CC1
",4.7571,0.584125293553,2.9780156373060964
"CCOCCS(=O)(=O)N[C@@H]1CC[NH2+]C[C@@H]1C
",-1.0859,0.620369277455,4.5837838490161165
"CC(C)CCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
",3.6863,0.785459340925,2.30132925839197
"COC(=O)c1sc(NC(=O)[C@H](C)c2cccc(C)c2)nc1C1CC1
",3.85772,0.809832689438,2.8153393714128736
"C[C@@H]1C[C@H]([NH3+])CN(C(=O)c2ccc(N(C)C)cc2)C1
",0.8451,0.8721855426360001,3.4190878405919776
"CN(C)C(=O)C(=O)N(C)[C@@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
",0.7896,0.662349286116,3.2315579624713244
"CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)[NH+]3CCC[C@@H](C)C3)cc2c1
",2.7239,0.445035077848,4.24667254894705
"C[C@H](C[C@H](O)c1ccco1)NC(=O)N[C@@H]1CCc2ccc(F)cc21
",3.2174,0.7748053783140001,3.4461154164169705
"CCC[C@@H]1C[NH2+][C@@H](CC)CN1Cc1cc(F)cc(Br)c1
",2.9145,0.8632829606739999,4.24506390632196
"CCc1ccsc1CNC(=O)N[C@@H](C)C[C@@H](O)c1ccco1
",3.2149,0.7213295456029999,3.494557749577753
"COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
",3.48472,0.493256688269,2.157182105694165
"COc1ccc(-c2nc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])sc2C)cc1
",4.68722,0.35476754155400003,2.2253769701738597
"CCC[NH2+][C@@H]1CC[C@H]([NH+](C)[C@@H](C)CC)C1
",0.1941,0.645861474814,6.3387246069839955
"COC(C)(C)c1nc(=O)c(C)c([O-])[nH]1
",0.03342,0.7456678842059999,3.6952652010767535
"O=C(NCC(=O)N1CCCC1)c1cccc2nscc12
",1.6485,0.942074978315,2.365579721120879
"Cc1ccccc1NC(=S)NN1C(=O)CS[C@H]1c1ccccc1C(=O)[O-]
",1.83412,0.78098471408,3.2916857742923966
"CCCc1c(Cl)nc(-c2ncc[nH]2)nc1Cl
",3.1260000000000003,0.8478500880259999,2.84452078304064
"COc1ccc(-c2ccc(C(=O)N[C@H](C)C(=O)Nc3cccc(N4CCCC4)c3)c(F)c2)c(F)c1
",4.9976,0.479695645492,2.6502870637786153
"CCCOc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1
",3.1811,0.876674161994,2.326078405263681
"Cc1nc2ccccc2n1CC(=O)NCc1ccc(Cl)cc1
",3.31452,0.788714129742,1.7840024780658776
"O=C(NN1C(=O)CSC1=S)c1cc(=O)[nH]c2ccccc12
",1.0332,0.8193209771080001,2.5808157195195225
"Oc1c([C@H](c2ccncc2)[NH+]2CCCCC2)ccc2cccnc12
",2.4936,0.778616256103,3.9173534263719993
"CC(C)Cn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12
",3.7092,0.446834139754,2.361791236758896
"C[NH+](C)C(C)(C)CNC(=O)N1CCC[C@@H]1CCc1ccccc1
",1.7163,0.829595088286,3.4219870746624235
"Cc1ccc2c(c1)=C[C@H](CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)C(=O)[NH+]=2
",1.01542,0.585205955187,3.7819850962000783
"CCC1(CC)[C@@H](NC(=O)c2nc(C)ncc2Cl)[C@H](C)[C@@H]1OC
",3.00792,0.893973594005,4.044819459912045
"CCCS(=O)(=O)N(C)Cc1ncoc1C(C)C
",1.9696,0.7883965841230001,3.0885958126097868
"CC(C)[C@@H]([NH3+])c1ccn(Cc2cc(Cl)ccc2Cl)c1
",3.7822,0.864149937284,3.5250123694734614
"C#CCNCC(=O)N[C@H](C)CC1CC1
",0.514,0.487284912493,3.0735743448706057
"Cc1cc(N2CC[C@@](O)(C3CCC3)[C@H](C)C2)cc[nH+]1
",2.18652,0.8885681320540001,4.491128010291655
"O=C(CCCc1c[nH]c2ccccc12)NNC(=O)c1ccccc1
",2.9518,0.626223899157,1.8601277490449637
"CCN(CCO)c1cncc(OCc2cccc(Cl)c2)n1
",2.5276,0.850216088226,2.4210574665860154
"COC(=O)NCCC(=O)Nc1nc2ccc(Cl)cc2s1
",2.6343,0.905971456283,2.016078158028799
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)N(CCC#N)Cc2ccccn2)C1
",2.01998,0.800005588979,3.3147538179702902
"CN(CC(=O)Nc1cccc(F)c1)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
",3.7445,0.65421897037,2.9547016161507145
"Cc1c([C@@H](C)[NH2+]C[C@@H]2CCCS2(=O)=O)nnn1-c1cccc(Cl)c1
",1.43072,0.872806010195,4.326270959204614
"COCOc1ccc(C)cc1Br
",2.74022,0.7405111780670001,1.86495834462462
"O=C1CCCN1CC[C@H]1CN(CCN2C(=O)CNC2=O)c2ccccc21
",1.1545,0.7862804841600001,3.1633473296137886
"Cc1ccccc1C(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2)CC1
",3.28062,0.818353988275,1.9413325446626644
"C[C@H](Nc1c(F)c(F)nc(F)c1F)C(N)=O
",0.9237,0.615488211362,3.2765866306954576
"[NH3+]C1(COc2ncnc3c2CCCCC3)CCCCC1
",2.0691,0.863415603557,3.3287885463692732
"COc1ccc(N2CCN(CCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
",3.31102,0.587596525344,2.082730306136611
"O=C([O-])c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1
",2.9722,0.6893382408159999,3.181697149542273
"C=CCN1C(=O)/C(=C2/SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21
",2.8412,0.431326683357,2.671292164606321
"O=C1CN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3F)s2)CCN1
",2.069,0.6313169015250001,2.5307207670328267
"COc1ccc([C@@H](NC(=O)NCc2cccnc2)c2ccccc2)cc1
",3.679,0.6954465044239999,2.2989311433789688
"CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1CN1C(=O)CNC1=O
",1.5882,0.7286108249500001,2.298148682204987
"CN(Cc1c[nH]nc1-c1cccnc1)[C@H](c1ccccc1)C(F)(F)F
",4.2071,0.7228897089090001,3.3401707751350047
"Fc1ccc(Cl)cc1C[NH+]1CCCN(c2nccs2)CC1
",2.2308,0.935714759309,3.990159301692007
"CC(=O)N1CCc2ccc(NC(=O)c3cccs3)cc2C1
",2.905,0.919073001398,2.0431243896629367
"C[C@@]([NH3+])(Cc1ccccc1Br)C(=O)[O-]
",-0.2579,0.8389908804289999,3.7814298104576505
"CC[C@H](NC(=O)NCC1CCC1)c1ccc(OC)cc1
",3.2456,0.8242539207699999,2.342263371805302
"CC(C)[NH2+]Cc1cncc(N2CCC([NH+](C)C)CC2)n1
",-0.9383,0.7675248480760001,4.4300388723145145
"CC(C)(C)c1cc2nc([C@@H]3CCN(C(=O)CC[C@H]4CCCO4)C3)cc(O)n2n1
",3.0075,0.8645087843260001,3.6173251923855068
"C[C@H](c1ccncc1)N1C[C@H](C(=O)[O-])CC1=O
",-0.259,0.7452821051880001,3.5324315270006785
"COc1ccc(C(C)C)cc1S(=O)(=O)NC1CCCC1
",3.0395,0.898351350571,1.988184047139688
"CC[C@H]1CCc2nc(NC(=O)CSc3nnnn3C3CC3)sc2C1
",2.7102,0.789693862809,3.0848790187220865
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H]1COc2ccc(F)cc2C1
",3.81804,0.744041419744,2.67265840338675
"Cc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1F
",4.09612,0.691213332316,1.7493297939565746
"CC(=O)Nc1cc(NC(=O)C(=O)NCCCC(C)C)ccc1F
",2.275,0.5553271795629999,2.0064482096984
"Oc1n[nH]c2c1C[NH+](Cc1ccccc1)CC2
",0.2565,0.7094244230110001,4.291509345067607
"CCCn1c(C)nnc1S[C@@H](C)C(=O)N[C@H](C)c1ccccc1
",3.3545199999999995,0.7751725473459999,2.789233866047212
"CC(C)c1nn(C)c2sc(C(=O)NC3=NCCS3)cc12
",2.5908,0.925030392389,2.981538322863964
"O=C(C[NH+]1CCN(C(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(OC(F)(F)F)cc1
",2.7178,0.615353834971,3.0335366264128485
"Cc1c(C[NH2+][C@@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cnn1C
",0.8682200000000001,0.827405055035,3.9645426422248367
"O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(C2SCCCS2)cc1
",3.7051,0.736435218649,3.848859642458759
"C[NH+](C)Cc1c(C(=O)NC[C@]2(O)CCSC2)oc2ccccc12
",0.6751,0.764926510202,4.0650889977393465
"COc1ccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)cc1
",3.0556,0.8090822690999999,3.6615125121237875
"CCCc1nn(C)c2c1[C@@H](c1cccnc1)C(C#N)=C(N)O2
",1.98578,0.939728961198,3.309978289148299
"C[C@H]1C[C@@H](NC(=O)C(C)(C)c2ccccc2)CC[NH+]1Cc1ccccc1
",2.7164,0.8491660981829999,4.040272221738968
"O=C(NCC[C@@H]1CCCO1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
",1.7352,0.644397324297,2.7820082730994216
"Cc1ccc(Cn2c(N)cc(=O)[nH]c2=O)cc1
",0.47552,0.8043637208040001,2.1027867127734527
"CC(C)NC(=O)CN1CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1
",0.0974,0.803839301619,3.3263858515612585
"CCN(CC)C(=O)C1CCN(C(=O)c2ccc(OC(C)(C)C)cc2)CC1
",3.5845,0.786340053141,2.0926037039815366
"O=C(CS(=O)(=O)c1ccc2ccccc2c1)NCC(F)(F)F
",2.292,0.936536583652,2.131371049494449
"O=C1/C(=C\c2ccc(Br)s2)CCc2[nH]c(=O)ccc21
",3.4114,0.795213175512,2.8583771486527234
"Cc1ccc(C[C@H]2CCC[NH+]2CCNS(=O)(=O)c2cnn(C)c2)cc1
",0.29682,0.760691892893,4.175715552029003
"Cc1ccccc1NC(=O)[C@H]1C[C@@H]2CCCN2[C@]12C(=O)N(C)c1ccccc12
",3.2897199999999995,0.8613706081170001,3.797051180497663
"CC[C@@H](C)CS(=O)(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.3514,0.838004969984,3.21701644727605
"Nc1c(Oc2ccccc2)ncnc1Oc1ccc2ccccc2c1
",4.7966,0.556729310264,2.0607975979230027
"CCCc1n[nH]c2c([O-])nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12
",2.3722,0.636006424674,3.1852256433098134
"CCNc1ncnc(Nc2ccc(OC)cc2OC)c1N
",2.2514,0.752100659023,2.1405596569380356
"CCc1ncc(CN2CC[C@H](C[NH+]3CCCCC3)C2)s1
",1.5962,0.8980133885680001,4.269028514289936
"O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1cn[nH]c1
",1.7177,0.903934747563,2.2012854867625613
"O=S(=O)(NCCC[NH+]1CCCC1)c1cc(F)ccc1F
",0.3119,0.7606419967229999,3.612423487699129
"Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",2.39894,0.656662425511,3.1023703606077064
"COC(=O)c1ccc(C(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)s1
",2.9319,0.8588901715270001,2.9918835005701823
"O=C(c1cc2c(s1)SCC2)N1CCN(C(=O)C2CCC2)CC1
",2.4808,0.832270336632,2.609512368175769
"Cc1cccc(-c2nnn3c2nc(N2CCSCC2)c2cc(Cl)ccc23)c1
",4.45952,0.479435315953,2.6313376463560343
"Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc1
",1.87422,0.763332489551,3.0922755402127318
"COc1ccc(NC(=O)NC(=O)CN(C)Cc2ccc(Cl)nc2)cc1
",2.5237,0.7701880989579999,2.048818269143675
"COc1ccc(NCC(=O)N/N=C/c2cccc3ccccc23)cc1
",3.4106,0.525824419576,1.916478844185072
"CCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O
",3.84572,0.5141928293270001,1.8497743959085664
"CC(C)CCOCCNC(=O)N1CC[C@H](C)[C@H](O)C1
",1.4614,0.7268467488860001,3.1090351778700853
"CC(C)[C@H](CO)NC(=O)C[C@H]1C=CCC1
",1.4758,0.683288290429,3.3238935052637864
"C[C@H]1Cc2cccc3c2N1C(=O)C3=O
",1.1605,0.578593077236,2.8492712305759937
"CC[C@@H](C)CS(=O)(=O)Cc1nc(-c2cccs2)no1
",2.759,0.815308296302,3.0967880086383603
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)c1ccc(C2CCCCC2)cc1
",4.0786,0.836700010567,2.8571123079918674
"N#CC1(NC(=O)c2ccccc2F)CCCCC1
",2.78198,0.866731288813,2.1525638422815074
"COC[C@@H](NC(=O)Nc1cc(OC)ccc1F)c1ccc(C)o1
",3.24492,0.842419896291,2.7135096708162703
"Cc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(Cl)nn2)cs1
",4.12582,0.61991144187,2.447983951002124
"CC(C)n1cccc1C(=O)N1C[C@H]2CC[C@@H]1C[NH+](C1Cc3ccccc3C1)C2
",2.3557,0.873857190916,5.1779525178226224
"O=C(NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc2c(c1)CCO2
",2.4,0.90109720139,2.5932912648364588
"Cc1cc(C)nc(/C(C#N)=C\c2cc(F)c(F)c(F)c2)n1
",3.57492,0.611604750229,2.666664673063749
"C=C1c2ccccc2C(=O)N1CCC(=O)N1CCC(OCC(C)C)CC1
",3.1668,0.775482375659,2.409615790833524
"Cc1ncc([C@H](C)[NH2+][C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)s1
",3.47034,0.7528611566429999,3.9540140131655783
"CC(C)CNC(=O)c1ccc(NC(=O)CSC(C)(C)C)cc1
",3.5426,0.822078924706,1.9725303976039683
"COc1ccccc1C[C@@H](C)OC(=O)c1scnc1C1CC1
",3.8171,0.736637357483,2.9894643933666623
"O=C(C[NH+]1CCC[C@H](COCc2ccccc2)C1)Nc1ccc(Br)cc1
",2.8993,0.720500738612,3.7003010243386583
"CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccccn2)CC1
",0.0728,0.786978930125,2.838997730966636
"CN(C(=O)C1=CCCCO1)[C@@H]1CCN(CC(F)(F)F)C1=O
",1.3023,0.79854926007,3.573111873537764
"CCC1CCC(NC(=O)NC2CCC3(CC2)OCCO3)CC1
",2.9401,0.834709880751,3.0021346011830383
"COc1cc[nH+]c(NCc2cccn2C)c1
",1.4599,0.852055173196,3.619394294746325
"O=C(Cc1cccc(F)c1)NNC(=S)NCc1ccccc1
",2.0637,0.599438602334,1.845551928615329
"O=C(NCc1ccco1)C1CCN(c2cnc(N3CCCC3)nc2)CC1
",2.2026,0.88882029655,2.3214526662868358
"C=CCc1cc(C=O)cc(OC)c1OC[C@@H]1CCCO1
",2.794,0.563709448499,2.9043484209666666
"COc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(O)c4)cc3C2=O)c1
",3.4623,0.601830976038,2.0804787699153953
"Cc1ccc(C)c(NC(=O)N2CCCC[C@H]2C)c1
",3.70974,0.782043823651,2.267494189218967
"C[C@H](Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)C(=O)c1ccccc1
",3.6483,0.4345483492,4.150331022192531
"O=C(CN1C(=O)CSC1=O)NCCO
",-1.2097,0.651757895836,2.377858318485659
"C[C@H]1CCCN(C(=O)/C=C2/Sc3ccc(C(F)(F)F)cc3NC2=O)C1
",3.892,0.738308037904,3.1112800596043635
"CNC(=O)[C@H]1Cc2ccccc2C[NH+]1Cc1nc(-c2ccccc2)no1
",0.9924,0.747359058985,3.8892008219095087
"CC/C(=N/O)c1ccc(OCc2nc(C)c(C)s2)cc1
",3.92724,0.498212242532,2.3806103008859445
"CCCN[C@@H](c1ccc(F)cc1)[C@H]1C[NH+]2CCN1CC2
",0.4491,0.832274308649,5.072236988832625
"Cc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCC(C)CC2)o1
",4.49032,0.5493816048,2.572273782529715
"O=C(CSc1ncccn1)N1CCC[C@H](Nc2ccccc2)C1
",2.6718,0.6726949335519999,2.5577885452506592
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccccc2)n2nnnc2N1
",2.90912,0.7551866034829999,2.8653688680753278
"O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCCCC1
",3.3091,0.477313850373,2.180373906637307
"Cc1ccc(C)c(-n2cnn(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2=S)c1
",4.8670300000000015,0.474828347904,2.7522874122317185
"Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCC[C@H](C)C1)C(C)C
",3.00792,0.918305854719,2.6329604113768834
"CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC(OCc4ccccn4)CC3)nc(C)c2c1
",3.90852,0.495545705974,3.0774298033919445
"Cc1nn2cc(-n3cc([N+](=O)[O-])cn3)cnc2c1C#N
",1.0033,0.513088335861,3.025121564622207
"O=C(C=C1CCSCC1)N[C@H](c1ccccc1)c1ccc(F)cc1
",4.4847,0.7945133610189999,2.9668033474368496
"Cc1nnc(S[C@@H](C)C(=O)c2ccc(F)cc2F)n1CC(N)=O
",1.7135200000000002,0.643484888394,2.8774999158534893
"CCC[C@H]([NH2+]C)c1ccn(Cc2ccc(Cl)c(Cl)c2)c1
",3.8776,0.808943519684,3.6861018333437623
"CCN(CCNC(=O)N[C@@H](C)c1ncc(C)s1)c1cccc(C)c1
",3.64664,0.783289959241,2.9196440264593195
"CC(C)c1nnc(N2CCC[C@H](CN(C)C(=O)OC(C)(C)C)C2)s1
",3.7448,0.800263330242,3.065763330530679
"Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)[N-]c3ccc4c(c3)CCC4)cnc21
",1.5046,0.7561244766769999,3.3727675295058104
"C[NH+]1CCC(CNC(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)CC1
",1.6857,0.777066803198,3.980468253668748
"CCc1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
",4.4171,0.610704858195,2.0554493515490293
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C[NH3+])c1ccc(Br)s1
",0.9351,0.839081611242,5.690806246739285
"Cc1cccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)c1
",3.4619,0.8233109863670001,3.205491088954804
"Nc1nc(CN2CCN(c3ccccc3C(F)(F)F)CC2)nc(NCc2ccc(Cl)cc2)n1
",4.0603,0.533301512145,2.405984744252457
"CCCc1nc(C(=O)NC2CCC(C)CC2)n[nH]1
",2.0657,0.862772015004,2.539938502914991
"NC(=O)CCCNC(=O)[C@H]1C[C@@H]1c1ccccc1Cl
",1.8252,0.785751237973,2.7585640044861397
"CCOc1cccc2cc(C(=O)Nc3cc(C)ccc3C)c(=O)oc12
",4.06084,0.702282228319,2.0109945328799377
"O=C([O-])c1ccc(F)c(S(=O)(=O)N2CCOc3ccccc32)c1
",0.7769,0.840138693292,2.592584724896911
"C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)c1ccc(F)cc1
",3.6866,0.635783004569,2.9794281498447317
"N#CCc1ccc(Nc2ncc(Cl)cc2F)cc1
",3.683780000000001,0.891693948127,2.226350267620875
"CNC(=O)NC(=O)COc1ccc(C)cc1[N+](=O)[O-]
",0.7376199999999999,0.627497391758,2.005756635832208
"Cc1ccc2oc(=O)c3cc(C(=O)N(Cc4ccco4)C[C@@H]4CCCO4)sc3c2c1
",4.7305199999999985,0.41482423092,3.11579461028885
"CON/C=N/c1nc2nccc([C@H](C)Oc3cccc(OC)c3)n2n1
",2.0837,0.400561908199,3.5128966147883087
"Cc1ccc(Cl)c2c1NC(=O)[C@@]21NC(=O)c2c(Cl)cccc2N1
",3.26222,0.6732203956110001,3.822922357120244
"COc1ccc([C@H](C)NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc1
",2.33272,0.63227050447,2.749459031368392
"COC(=O)c1ccsc1N=C=O
",1.5019999999999998,0.4001735431090001,2.9311205823868565
"C/[NH+]=C(\NCC(=O)N1CCc2ccccc2C1)NC[C@H]1CCCO1
",-1.0041,0.513613344504,3.4332327979862995
"Cc1cnc(NC(=O)CCNS(=O)(=O)c2ccccc2Cl)s1
",2.41202,0.828657832993,2.1444789687882704
"CCN(CC)C(=O)Nc1ccccc1COc1ccc(CC#N)cc1
",4.20538,0.790418481414,2.1035760465775097
"Cc1ccc(N2CC[C@@H](NC(=O)[C@@H]3CC(=O)N(CC[NH+](C)C)C3)C2=O)cc1
",-0.7904800000000001,0.7179927690729999,3.8143264683729394
"NC(=O)[C@H]1CCC[C@@H]1NC(=O)c1cccc(OC(F)F)c1
",1.6718,0.874414116044,2.882408593810588
"O=C(N[C@H](C(=O)[O-])c1ccc(F)c(F)c1)c1cn(Cc2ccccc2)nn1
",0.8256,0.7027844015729999,2.9879800449031286
"CSc1cccc(Nc2ccc(S(N)(=O)=O)c(N)c2)c1
",2.3817,0.59509502612,2.2219524387480813
"CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccncc2)c2nc3c(F)cc(F)cc3s2)cc1
",4.1489,0.404188873967,2.4748786654728594
"Cc1cc([C@H](C[NH3+])N[C@H](C)c2ccccc2)ccc1Br
",3.39132,0.8474230103620001,3.274300170058222
"O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",2.8947,0.468714745386,2.0541791911092306
"CC(C)c1ccccc1NC(=O)N1CCC[C@@H]1c1cccc(F)c1
",5.3181,0.7854495299709999,2.4346225264930865
"Cn1cc2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccc(F)cc3)c(=O)c2n1
",3.1873,0.361814062061,2.3415738084975017
"CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2F)cc1
",4.2418,0.820330761301,1.8449486660617092
"CC(C)c1noc(CN2CCNC[C@H]2C#N)n1
",0.49038,0.837851012326,3.4179013835291463
"COC[C@H](C)NC(=O)CS(=O)(=O)Cc1ccc(C)cc1
",1.06092,0.827985502686,2.537844507336437
"O=C(CCc1ccsc1)NCCc1nnc(-c2ccccc2)o1
",3.0896,0.714962179589,2.1453576462770023
"Cc1nc(C2=C(N)N(c3ccc4c(c3)OCCO4)CC2=O)sc1C
",2.2477400000000003,0.903139670326,2.6828486410940915
"Cc1cccc(NC(=O)N2CCC[C@@H](CCC(=O)NC3CCCCC3)C2)c1
",4.46802,0.7673961414229999,2.5320728197396285
"CCC[C@@H]1C(=O)NCCN1Cc1cc(C)n(CCOC)c1C
",1.85184,0.8416079087389999,3.0817621153696706
"CC[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1c(C)noc1C
",3.48054,0.885027323109,3.660238788384492
"COc1ccc(CN2CC[NH+](Cc3nc(N)nc(Nc4ccc(Cl)cc4)n3)CC2)cc1F
",1.8992,0.500591205049,3.24477545477052
"COCC[C@H](C)C(=O)NC[C@@H]1CC=CCC1
",2.1315,0.7058433772499999,3.2407379049601714
"O=C(NCc1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)N2CCCC2)cc1
",3.1525,0.615992818836,1.8904692185812788
"CCOc1ccc(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1S(=O)(=O)N(C)C
",2.4863,0.786328016424,4.009783797593755
"CC1(C)CCC[C@@H]2SCC[NH2+][C@H]21
",1.2439,0.609219922691,5.240075515906557
"CN(C)CC[NH+]1CCC(NC(=O)N[C@H]2CC(=O)N(C3CC3)C2)CC1
",-1.3422,0.593305756936,4.158442878353694
"C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(Cl)cc1
",2.5965,0.303916760779,3.3097987812624945
"C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl
",2.7162,0.703684926683,3.398276050147457
"C[C@@H](NC(=O)Nc1ccccc1CS(C)(=O)=O)c1ccc2ccccc2c1
",4.2671,0.6638116276179999,2.491216482150092
"CC(C)Cc1ncc2c(n1)CN(C(=O)c1sccc1Cl)C2
",3.5460000000000003,0.8476359647600001,2.762104115868937
"CCc1onc(C)c1NC(=O)c1nnc2ccccc2c1[O-]
",1.81452,0.7957688229269999,3.0095310494944494
"CCN(C[C@H](O)c1ccc(C)cc1)C(=O)C(=O)Nc1ccccc1
",2.51562,0.8284627661409999,2.48170877961661
"CCc1ccc(-c2ccc(=O)n(CC(=O)NC[C@H]3CCCO3)n2)cc1
",1.7679,0.8753518220200001,2.5715466147883093
"O=C(NCCC1=CCCCC1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
",3.8903,0.7424546359370001,2.5807165996507706
"Cc1ccccc1[C@@H]1CCC[NH+]1CC(=O)NC(C)(C)C
",1.62952,0.87093301544,4.208756413814466
"C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccnc1
",4.02262,0.478183650437,2.4557576907191394
"Cc1nonc1C(=O)Nc1cc([N+](=O)[O-])ccc1O
",1.24412,0.489577884241,2.3642663991458197
"Cc1ccc(/C=C/C(=O)Nc2ccc(N3CCC[C@@H](C(N)=O)C3)nc2)o1
",2.33662,0.803574591191,2.837948568699028
"[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)[O-]
",-1.4229,0.635695457845,3.5968114487283778
"c1cc(C[NH+]2CCc3onc(-c4ccc5c(c4)OCO5)c3C2)ccn1
",1.6065,0.794158962212,3.948706922480616
"C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccc[n+]([O-])c2)C[C@H](C)O1
",-0.5112,0.595610952524,3.4276768948933656
"CN(C)C(=O)C[NH+]1CCCC[C@H]1CCc1ccccc1
",1.1448,0.867281081983,4.061240771561983
"C[C@@H](CCc1ccccc1)NC(=O)c1cc(S(N)(=O)=O)ccc1Cl
",2.7385,0.8189873491159999,2.299328881902385
"COc1ccc(F)cc1NC(=O)N[C@H]1[C@@H]2Cc3ccccc3[C@H]12
",3.2941,0.8977438704240001,3.1667354253020608
"COCCN(Cc1ccoc1)C(=O)c1c(F)cccc1F
",2.8466,0.81680228463,2.342863698659027
"O=C1N=C([O-])/C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(F)cc1
",2.5947,0.437858203564,2.964396545452848
"CC[C@H]1CC(=O)N(C[C@@H](O)c2ccc(OC)c(OC)c2)C1
",1.9957,0.8757339982879999,2.9695295487177495
"COC(=O)C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(Cl)cc1
",2.6,0.61309384436,2.572836689508096
"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1C(=O)c1cccs1
",5.029,0.658354588456,2.7822548473578177
"CNC(=O)CCNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
",0.4373,0.7590958757449999,4.181064018117389
"CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
",4.0951,0.6353389201780001,1.808549901040461
"COc1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1OC
",4.9473,0.412158814689,2.600415071842411
"Cc1ccc([C@@H](N)c2cc(Br)ccc2Cl)s1
",4.5205199999999985,0.827909007864,2.7509553924215364
"N#CC1=C(N)Oc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@@H]1c1c(F)cccc1Cl
",3.99558,0.476990557846,3.3279491890217816
"CNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
",2.9653400000000003,0.641074245139,3.1177006047185483
"C[C@H](C(=O)[O-])[C@@H](C)Nc1cc(F)cc(F)c1F
",1.2903,0.823643175338,3.71067223522862
"Cn1cnnc1-c1cccc(NC(=O)CC2([NH3+])CCC2)c1
",0.9753,0.8903827440500001,2.9629296699758463
"C[C@H]1C[C@@H]1C(=O)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1F
",4.4677,0.793650833566,3.718353516467216
"O=C(NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
",3.4222,0.4300604545790001,2.641221201337721
"CC[NH2+][C@H](C)c1ccc(N2CCOCC2(C)C)cc1O
",1.6517,0.8883003780050001,3.980087957219888
"CCNC(=O)N1CCN(CC(=O)NCCOCC)CC1
",-0.5138,0.6426869914450001,2.019848762424404
"CC(C)CCC(=O)NNC(=O)N1CCO[C@@H](c2ccccc2F)C1
",2.376,0.829408468788,2.8572970689392285
"COc1ccc(C(C)=O)c(OCC(=O)N2CCC(C)CC2)c1
",2.5351,0.783159152905,1.9582118817769203
"Cc1ccccc1N1C(=O)/C(=C/c2csc(C3CC3)n2)c2ccccc2C1=O
",5.05652,0.448090537197,2.4409398523549695
"CCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",3.1598,0.853161722239,2.0580872801326877
"Cc1cccc(NC(=O)N2CCCC[C@H]2CN2CCCC2=O)c1Cl
",3.65722,0.880872911416,2.8004073681220465
"O=C(Nc1cc(-c2ccco2)ccc1F)c1ccc2cc[nH]c2c1
",4.8193,0.543503058713,2.1593411556383693
"C[C@](O)(c1ccccc1)[C@]1(C#N)CCc2ccccc2C1
",3.5929800000000003,0.8885284848459999,3.424413819274779
"C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
",4.0481,0.620713242001,2.62712684322835
"CN(CC1CC[NH2+]CC1)C(=O)C1CCCCCC1
",1.3886,0.766315607959,3.3529704555777133
"COc1ccc(Cc2noc(CC3C[NH2+]C3)n2)cn1
",-0.2003,0.832692296265,3.366351041426615
"Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1C(=O)CC(C)(C)C2
",4.043819999999998,0.867585163646,2.547702410336472
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)CC(=O)Nc1ccc(F)cc1
",1.54122,0.880022986135,3.9397952652760666
"CCN(C)C(=O)/C=C/c1ccc(C(N)=O)cc1
",1.277,0.8038010849230001,2.0746067156198205
"NC(=O)[C@H]1CCCN1S(=O)(=O)Cc1ccc(C(=O)[O-])cc1
",-1.1704,0.773754220959,3.0402147075458585
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)cc1
",2.58032,0.835180779984,1.8258181186753344
"COc1cc(C(=O)N2CCc3c(sc(N)c3C#N)C2)cc(OC)c1C
",2.7261,0.907797946606,2.533627155909084
"Cc1cnc([C@@H](NC(=O)N(C)[C@H](c2ccccc2)C(C)C)C2CC2)s1
",4.941319999999998,0.761696018661,3.4622418698018613
"Cc1ccc(C(=O)N(C)Cc2nc3c(s2)CCCC3)cn1
",2.99752,0.866235268116,2.419105158893707
"O=C(Nc1ccccc1)c1ccc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1
",4.8211,0.645364583074,2.016844231053195
"c1ccc(-c2nnn(-c3ncnc4sccc34)n2)cc1
",2.334,0.5640713707280001,2.457825026160668
"CCCn1c(NC(=O)c2nc(Cl)ccc2Cl)nc2ccccc21
",4.4004,0.6801490776289999,2.2008779978259043
"O=C(C[NH+]1CCN(Cc2ccccc2Cl)CC1)NC1CCCC1
",1.0993,0.85570613368,3.191439887784397
"C[NH+]1[C@H]2CC[C@@H]1CN(Cn1nc3ccccn3c1=O)CC2
",-0.7951,0.823667202818,5.312549305375791
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)c1ccc(C=O)cc1
",0.7881,0.73589221885,3.487816302208232
"CS(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccccc2)cc1[N+](=O)[O-]
",2.4954,0.500107542568,2.2102341718815985
"COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCCc2ccccc21
",3.32004,0.4820413447199999,3.1737632256292194
"COc1ccc(F)c(-c2nc3ccccc3n2CCO)c1
",2.8433,0.7962435584,1.9894843896629373
"[O-][N+]1=C2CCc3c(no[n+]3[O-])[C@]2(O)[C@H]2CCCC[C@]21N1CCOCC1
",-0.3746,0.562794063865,4.942141993399975
"Cn1ccc(Nc2ccncc2[N+](=O)[O-])n1
",1.4669,0.62971083947,2.5006715522714082
"COc1ccc(Cl)c(NC(=O)C[C@H](NC(C)=O)c2ccc(Cl)cc2)c1
",4.208,0.756690669878,2.3431997920458336
"Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1
",4.55422,0.7336517547560001,2.065677109627458
"O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cn2cncn2)cc1
",1.6711,0.7172578299850001,2.3493108515612584
"COc1ccc(-c2nc(CC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1OC
",3.8577,0.563061023127,2.1606119144926303
"C[NH+](C)[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O
",1.3409,0.905096979233,3.541880294590396
"Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1
",4.98536,0.419136153891,2.2045975670423275
"CC[C@@]1(c2ccc(NC(=O)c3nc(-c4ccco4)sc3C)cc2)CCC(=O)NC1=O
",4.04822,0.581157840246,3.1666956556937484
"C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)OCc1cc(=O)n2cccc(C)c2n1
",2.5613200000000003,0.639511189244,2.999588505261096
"Cc1nc(Cl)sc1C(=O)N(C)Cc1ccc(F)cc1
",3.51622,0.8485875633300001,2.149925274885465
"O=C(c1cccc(Cl)c1Cl)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",3.1178,0.7383391195379999,2.644180615582023
"CCC[C@H]1CN(C(=O)c2nc(-c3ccccc3)[nH]c2C)C[C@@H]1[NH3+]
",1.86772,0.909562344546,3.705349557615259
"CCCc1c(C(=O)Nc2c(C)cccc2CC)nnn1-c1ccc(Cl)cc1
",4.99632,0.625140598538,2.2260010630525957
"C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCNC1=O
",-0.1155,0.7762197330339999,3.384196742842554
"C[C@@H]1CCC[C@@H]1[NH2+]CCCS(=O)(=O)Cc1ccccc1
",1.7435,0.7852265757870001,3.8997970468656256
"NC(=O)c1cccc(CN2CCC[C@@H]2c2nc3ccccc3s2)c1
",3.7323,0.766361197211,2.52817301776652
"O=C(NCCCN1CCCC1=O)Nc1ccc2c(c1)COC2
",1.8508,0.820961515717,2.3318808091098333
"COC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1
",3.3695,0.834032237799,2.5131378506676736
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
",2.804,0.482122697258,3.623330564657668
"C[C@H]1C[C@H](C)CN(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)C1
",2.7474,0.907716764857,3.10358814724613
"O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
",4.6578,0.32790230234900003,2.0532457974440717
"COC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)c1
",0.5705,0.4838750319820001,2.9429541014803817
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)NCCc2ccc(F)cc2)CC1
",1.878,0.920385134268,2.713847078607598
"CC[C@@](C)(C(=O)[O-])n1nnnc1Cc1cccs1
",0.2005,0.7900712515260001,3.7141098815266576
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccc(Cl)c3)CC2)cc1
",2.90702,0.7997102654889999,1.9657685962692837
"Cc1ccc(N[C@@H]2N=NN=C2C(=O)NCc2ccc(Cl)cc2)cc1C
",3.83304,0.827715857614,3.092492335265016
"Cn1ncnc1CNC(=O)N[C@@H](Cc1ccccc1)C[NH+](C)C
",-0.6299,0.66336236876,3.5506745598695235
"Cc1nnc([C@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)o1
",4.6181199999999984,0.449210526938,2.732258026840221
"O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(O)c1
",1.9427,0.622655403382,2.525443908559483
"COc1c(Cl)cc(Cl)cc1C[NH2+]CCCn1ccnc1
",2.3522,0.798006914574,3.3727562812213963
"CCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3-4)cc2S1(=O)=O
",3.7048,0.5007729364019999,2.4295125116267045
"CC/C(NNC(=O)Nc1ccccc1)=C1\C(=O)N(Cc2ccccc2)C(=O)N=C1[O-]
",1.898,0.501992100608,2.8338479693897742
"CC(C)[C@H]1C[NH2+]CC[C@]12CC[NH+](Cc1ccccc1)C2
",0.7009,0.823842042914,5.846832700457204
"Cc1ccc([C@](C)(O)Cc2nc(C)c(C)s2)cc1C
",3.82698,0.894589061674,2.919353824398627
"COc1ccccc1C(=O)NC[C@H](O)c1ccc(C)cc1
",2.46702,0.886361956151,2.1004121411559598
"COc1ccc(N2CCN(c3ncnc4c3cnn4CCNC(=O)c3cc(C)cc(C)c3)CC2)cc1
",3.20834,0.423538823945,2.440088914197029
"O=C(Cc1c(F)cccc1F)N1CCCC[C@@H]([NH+]2CCCC2)C1
",1.5671,0.905383057594,3.9408973893477377
"CC[C@H](OC(=O)c1cc(OC)ccn1)c1cc(C)ccc1OC
",3.71532,0.7390746058740001,2.677258709277808
"Cc1cc(C)n2ncc(C(=O)N[C@H](C)c3ccc4c(c3)OCCCO4)c2n1
",2.99844,0.763010201947,2.847386075714424
"CO[C@@H]1CCC[C@H](OC(=O)c2ccsc2)C1
",2.8625,0.756328093824,3.11691369091335
"COc1ccc(CNc2ccncc2[N+](=O)[O-])cc1
",2.6105,0.657376966986,1.9123668922424668
"C[C@@H](Nc1ncnc(NC2CC(C)(C)[NH2+]C(C)(C)C2)c1[N+](=O)[O-])c1ccccc1
",3.2528,0.499802751727,3.725069915517506
"Cn1cc[nH+]c1N1CCN(CC[C@@H]2CCOC2=O)CC1
",-0.0856,0.7452394092810001,4.0665424737378535
"Cn1ncnc1C=C1CC[NH2+]CC1
",-0.4443,0.659081114627,4.7399688998063985
"Cc1cc(C)cc(OCC(=O)NNC(=O)N[C@@H](C)c2cccc(C#N)c2)c1
",2.64552,0.705350833619,2.6929588789112278
"Cc1c(C(=O)N[C@H](C)C(=O)N2CCCCC2)oc2ccc(Cl)cc12
",3.52542,0.901193573446,2.599417620029927
"Cc1cccc(N2CCN(C(=O)CNC(=O)c3ccco3)CC2)c1
",1.66662,0.935180735015,1.9872970180368408
"COc1ccc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1
",3.9527,0.477117110089,2.881102826016379
"CN(Cc1ccc(F)cc1)C(=O)NCC(C)(C)NC(=O)OC(C)(C)C
",3.2704,0.839198466133,2.319816271141677
"N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1cc(Cl)cc(Cl)c1
",4.44728,0.359956888578,2.2709509858082018
"COCCn1ccc2ccc(NC(=O)C(=O)N[C@H](C)c3ccccc3)cc21
",3.1036,0.651143854854,2.591858003786351
"C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)c1cccc(F)c1
",3.0902,0.883091298116,2.6692513054316556
"CN(c1nc2ccccc2n2c(C3CCCCC3)nnc12)S(=O)(=O)c1ccccc1
",4.1503,0.475393690725,2.489790743613522
"CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2
",4.323,0.7055020951559999,3.418307842149805
"C[C@H]1OCC[C@@H]1C(=O)N1C[C@H](CC[NH3+])c2ccccc21
",1.1738,0.911334271361,4.189147848161328
"C[C@@H]1CCC/C(=N\NC(=O)CCC(=O)Nc2ccccc2)C1
",3.0876,0.810329288891,2.558971483051172
"O=C(NCCc1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-]
",3.1548,0.360276918438,2.22528518418539
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccccc1-c1ccncc1
",3.1121,0.928619782379,2.9540417763996203
"COc1ccc(CNC(=O)N[C@H](c2ccccn2)C(C)C)c(OC)c1
",3.2953,0.7950473726039999,2.616484856546551
"CC(=O)c1cc(C(=O)N2c3ccccc3C[C@@H]2C)n(C)c1
",2.8191,0.789557055441,2.7687533226512624
"O=C(NCC#CCOc1ccccc1F)c1ccc2[nH]cnc2c1
",2.5142,0.7241171116339999,2.4976857710229847
"C[C@H](OC(=O)[C@H]1CCCN(C(=O)C2CC2)C1)c1ccc(Cl)s1
",3.6543,0.7642883045059999,3.152265523242481
"CC(C)(C)[C@H]([NH2+]Cn1ncn(-c2ccccc2)c1=S)c1cccs1
",3.77309,0.683532993436,3.785673205226118
"Cc1[nH]c2ccc(C(=O)N3CCC[C@@H]3c3nc([O-])c4c(n3)C[NH+](C(C)C)CC4)cc2c1C
",1.97504,0.664571386707,4.566815787392391
"N#CSc1cc(Cl)c(N)cc1C(F)(F)F
",3.51418,0.4618389926300001,2.877828976792083
"COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NC[C@@H]2CCCO2)cc1
",3.008,0.589137395711,3.4990443163132143
"O=C(Nc1cccc(CO)c1)c1ccc2[nH]c3c(c2c1)CCCC3
",3.7913,0.666486333578,2.0905079688251824
"C[C@@H]1CC[C@H]([NH3+])[C@H](C(=O)N(C)C[C@@H]2CCC[NH+]2C)C1
",-0.8314,0.7226033353219999,5.734105112694769
"CCCCN1C(=O)c2ccccc2N[C@]1(C)c1cccc(OC[C@@H]2CCCO2)c1
",4.7851,0.701579840575,3.2436080873968027
"Cc1cc([C@H]([NH3+])CCCC(=O)[O-])c(F)cc1F
",0.47642,0.83347777691,4.062188114298377
"C[C@@H](c1ccccc1F)N(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
",2.6833,0.631234368068,2.5461828312389234
"CC[NH+]1CC[C@@H](N(C)Cc2ccccc2Cl)[C@H](C)C1
",2.085,0.8917638333329999,4.407221703650609
"Cc1ccc(NC(=O)CSCc2ccnn2C)c(C)c1
",2.90884,0.912586978443,2.2188254107760517
"CC(C)[C@@H](C[NH2+]Cc1ccc(Cl)nc1)N1CC[NH+](C)CC1
",-0.3467,0.7303739605990001,4.969872636592728
"COc1cc([C@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)ccc1OCC#N
",3.67822,0.6817046429520001,3.2906784831574845
"CCN(C)S(=O)(=O)c1cc(C)cc(N)c1C
",1.52604,0.825165407052,2.322437030695424
"COC[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C(N)=O
",1.06,0.8345422576579999,3.0792810980693144
"CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1
",4.7423,0.658792504824,2.3527450387611
"CC(C)c1n[nH]c(-c2nn3c(-c4cccs4)nnc3s2)c1Br
",4.1903,0.542513584038,3.0805541264175265
"C[C@@H]1CN(c2ccc(NC(=O)NC3CCCCCC3)cc2)CCO1
",3.756,0.805151270437,2.481402688096191
"CC1(C)C[C@@H](NC(=O)CC[C@@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)CCO1
",3.8851,0.737341967207,3.423926718163985
"CN(Cc1ccccc1F)C(=O)C1=Cc2cc(F)ccc2OC1
",3.3992,0.851377420382,2.3345658084767913
"C[C@H](NC(=O)NC1[C@@H](C)CCC[C@H]1C)c1ccc(S(C)(=O)=O)cc1
",3.275,0.858439057643,3.3510750585144464
"COC(=O)[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H]1C
",1.7068,0.770718875617,2.8010594382251157
"COc1c(F)cc(NC(=O)[C@@H](C)OC)cc1F
",1.9468,0.88645960317,2.5472065758368387
"C[C@H]1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@H]2CCCC[C@H]12
",3.1394,0.562097566656,4.211676621791093
"CCC[NH2+][C@@H](CC)c1nnc(C[C@@H]2CCCCO2)s1
",2.0742,0.837370529892,4.459602289220274
"CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@H]3CC[C@@H](CC)C3)CC2)o1
",0.9242,0.747857037149,4.3472532288752905
"Cc1ccc(CNC(=O)C(=O)NC[C@@](C)(O)c2ccc3c(c2)OCO3)cc1
",1.36382,0.698352173996,2.7507316643363278
"CO[C@H](C)c1nc(-c2cccc(N)c2)cs1
",3.0997,0.819620558169,2.8125623154984587
"Cc1c(C(=O)c2ccc(Br)cc2)c([O-])n(CCCOC(C)C)c(=O)c1C#N
",2.9106,0.491228533831,2.8539032010371805
"O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1
",4.3349,0.647190437047,3.759884321026238
"CCc1noc(CC2CC[NH2+]CC2)n1
",0.1479,0.767698296182,3.9820561954482354
"Cc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)CCc2ccncc2)c1
",1.6429200000000002,0.704218793846,3.4509656456031745
"O=C(NCc1ccccc1)c1ccc(Cn2nnc3ccccc3c2=O)cc1
",2.7698,0.582676196306,1.8373002275894932
"C[C@@H](CNC(=O)N[C@H](c1ccccc1)c1cccc(F)c1)N1CCOCC1
",2.935,0.8135884538410001,2.8708530245859567
"O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
",1.7165,0.814281728332,2.704755801988149
"Cc1nc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)cs1
",3.17442,0.62883332195,2.8875213570512144
"O=C(/C=C/c1ccco1)Nc1ccc2c(c1)C(=O)NCC2
",2.2174,0.8501515816799999,2.3796080592720177
"C[C@@H](OCc1ccccc1Cl)c1ccc(C(=O)[O-])o1
",2.5743,0.841801941655,3.216384815604979
"Cc1nc(NC(=O)[C@H](C)CCOc2ccccc2)n[nH]1
",2.15682,0.8484247883939999,2.667647206391768
"Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1
",5.70372,0.375959723093,2.9029384006770123
"Cc1ccc(CN2C[C@@H](C(=O)N3CC[C@@H](C(N)=O)C3)CC2=O)cc1
",0.67732,0.8970482368070001,2.7984946101805037
"COc1ccc(NC(=O)Nc2ccn(C)n2)cc1
",2.0727,0.8745037234649999,1.8375882766706455
"Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",2.06252,0.8214221954019999,5.577233419044949
"CCCCNC(=O)c1onc(C)c1Cl
",2.16632,0.787812868038,2.304200423748819
"C1CCN(C2CCSCC2)C[C@H]([NH+]2CCCC2)C1
",1.4152,0.81906649846,4.525459522552299
"CCN1CC(=O)Nc2cc(C(=O)Nc3ccc(-n4ccnn4)cc3)ccc21
",2.298,0.744196957567,2.5064212281102107
"CC[NH+]1CCc2[nH]cnc2C12CCN(C(=O)C[C@H]1C=CS(=O)(=O)C1)CC2
",-0.3633,0.778001597617,5.332489848622718
"CC[C@H](C)C[NH+](C)C[C@H](N)c1ccc(C)cc1C
",1.86404,0.797059171293,4.30835137552294
"Cc1cc(C)nc(N(C)CC(C)(C)O)n1
",1.30054,0.8241413015160001,2.621362704602733
"CC[NH2+][C@H](c1cncc(Br)c1)c1cccc(C)c1C
",3.13364,0.909063137435,3.6526588359242815
"Cc1cc(N(C)C)ccc1NC(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1
",4.42932,0.792100352058,3.0903055902452152
"CC(C)(C)c1n[nH]cc1C[NH2+]Cc1ccnc(OC2CCC2)c1
",2.2971,0.8607507153149999,3.7977442700152544
"Cc1nn(-c2ccc(F)cc2F)c(C)c1C[NH+]1C[C@@H]2CCC[C@H](C1)C2O
",1.94304,0.881427248188,5.193498103161411
"O=C(c1n[nH]c(C2CC2)n1)N1CCC[C@H]([C@@H]2CCC[NH2+]2)C1
",0.2601,0.8580363282879999,4.461179733524464
"COc1ccc(Cl)cc1CNC(=O)[C@@H](C)Sc1ccccn1
",3.5406,0.800366126395,2.4582254355502844
"Cc1ccc(C2=Nn3c(nnc3C3CCCCC3)S[C@H]2C)cc1
",4.38082,0.787405060379,3.153024244582056
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1
",4.85494,0.581584513492,1.9337862890425916
"COc1ccccc1Oc1coc2c(CN3CCN(c4cccc[nH+]4)CC3)c(O)ccc2c1=O
",3.4358,0.461675043129,3.1869545189964437
"O=S(=O)([N-]c1nnc(C2CC2)s1)c1c(Cl)cccc1Cl
",4.1164,0.8007603445129999,3.4320962149718577
"CNS(=O)(=O)c1ccc(C)c(NC(=O)N2C[C@H](C)CC[C@@H]2C)c1
",2.55542,0.886358610916,2.948159028888403
"O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(F)cc2)c1
",1.6448,0.8654357989129999,3.8719820796191913
"CN(C(=O)N[C@@H](c1nccs1)C1CC1)C1CCC(c2ccccc2)CC1
",4.962,0.7750593775679999,2.9700753296137883
"Cc1cc2c(N[C@@H](C)C(C)(C)C[NH+](C)C)ncnc2s1
",1.97082,0.8903377757179999,4.142854763746692
"COCCn1nnc(C(=O)[O-])c1C(F)(F)F
",-0.6932,0.7233190687559999,3.1577023215021782
"CCOCCn1cc([N+](=O)[O-])cn1
",0.8278,0.392854207084,2.345928211547287
"CC[C@H](CO)N1CCN(Cc2ccc(Br)s2)CC1
",2.3991,0.8966924139129999,2.8484723430651204
"CCOc1ccccc1NC(=O)CNc1cccc(Cl)c1Cl
",4.4427,0.782621229419,1.827612190933657
"C[C@@H](Nc1ncccc1C#N)c1cccc(NC(=O)c2ccccc2)c1
",4.37868,0.690633861738,2.4301787142291733
"COc1ccc(CN2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NC2CCCCC2)cc1OC
",4.6289,0.497867899712,3.1824589854610776
"COc1cc2c(cc1OC)C[NH+](CCNC(=O)c1oc(C)nc1C)CC2
",0.6796399999999999,0.806205653378,3.985309799582177
"O=C1CC[C@H](C(=O)NCc2ccc(OC[C@H]3CCCO3)cc2)N1
",1.1392,0.835035755758,2.8830204080965807
"Cc1cc(N(C)C)nc([C@]2(C)CCCN2C(=O)c2cncnc2)[nH+]1
",1.2115200000000002,0.8570808321340001,4.16811865332499
"CCCCCn1c(SC)nc2sc3c(c2c1=O)CCC3
",3.8588,0.46256975358,2.3489352285898186
"O=C(N[C@H]1CC[NH+]2CCCC[C@H]12)c1ccccc1Cl
",1.2795,0.8498631034299999,4.335936763684914
"O=C1c2ccccc2[C@@H]2SC[C@@H](O)c3ccccc3CN12
",3.1214,0.801363184093,3.2649923438649435
"CCN(CC)C(=O)[C@@H]1CC(=O)N(c2cc(OC)cc(OC)c2)C1
",1.9251,0.8081306973960001,2.6208714153217643
"FC(F)(F)c1cc(NC(=S)NCc2ccco2)ccc1Cl
",4.4384,0.7787639905629999,2.1558452119441043
"COc1ccc(OC)c(/C=C\C(=O)N2C[C@@H](C)OC[C@H]2C)c1
",2.3528,0.802048536553,3.0636433290432383
"O=C(CCS(=O)(=O)C1CCCC1)N1CCC[C@@H](n2cc[nH+]c2)C1
",1.2132,0.8184235896109999,3.9691456410959898
"COC(OC)[C@@H]([NH3+])[C@H]1CC[C@H](C)[C@@H](C)C1
",1.2881,0.7279946120730001,4.571902355576865
"COc1ccc(C[NH+]2CCC(NS(=O)(=O)N3CCC[C@H](C)C3)CC2)cc1F
",0.9479,0.758372847546,3.925386522635924
"Cc1ccc(C(=O)CCC(=O)N(C)c2ccc3nc(C)sc3c2)s1
",4.6005400000000005,0.598676761907,2.4772137454366323
"CCN(C(=O)CN1CC[NH+](CC2CC2)CC1)c1cccc2ccccc12
",1.8032,0.8647151796789999,3.2977870279251995
"O=C(CC1CCCC1)N1CCN(C2=[NH+]N=C(c3ccccc3)CS2)CC1
",1.2986,0.881253942637,3.0684472716814426
"Cc1cc(CCO)ccc1Br
",2.29232,0.8032870589550001,1.8682695670664609
"C[C@H](O)C[C@@H]1CCC[NH+]1Cc1ccc([S@](C)=O)cc1
",0.7422,0.850578768356,5.062226569266988
"CC[C@](C)(NC(=O)c1nc2nccc(C)n2n1)C(=O)[O-]
",-0.91888,0.810244261149,3.5686983534902827
"COC(=O)c1n[nH]c2ccc(NC(=O)N3CC[NH+](C4CC4)CC3)cc12
",0.2443,0.712857762365,3.5028117995569232
"CSc1ccccc1-c1ncnc2nc[nH]c12
",2.7418,0.6982996736329999,2.5431748895328643
"CN(Cc1c(F)cccc1Cl)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
",3.655,0.7238630235529999,2.1547793222395804
"CSC(C)(C)CNC(=O)N[C@H](C)[C@H](C)c1ccccc1
",3.6194,0.8195441177860001,3.302606763464816
"Cn1c(N)c(C(=O)CN2CCc3sccc3C2)c(=O)n(C)c1=O
",-0.0313,0.819561024234,2.59561449824856
"Cn1ncnc1CNC(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1
",1.4224,0.8970989771610001,2.7933392193909814
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cc1
",4.3570400000000005,0.614527509563,2.729160801671078
"CCCNC(=O)N(Cc1cccnc1)Cc1ccccc1Cl
",3.8568,0.851072359827,1.9999739066373048
"CC(=O)Nc1nc2c(C)cc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2s1
",4.23542,0.685624823327,3.2357655674701613
"C[C@H]1CC(C(=O)N2CCC[C@@H]2C[C@H](O)c2ccc(F)cc2)C[C@H](C)O1
",3.4438,0.886731278025,3.5972494839386027
"C[C@H]1C[C@H]1C(=O)N[C@@H](CC[NH+](C)C)c1ccc(F)cc1
",1.1736,0.8152353793100001,3.9836962962045135
"CCc1c(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)csc1C
",3.03962,0.8485380129410001,3.8199664811565137
"Cc1[nH]nc2c1N[C@H](c1cn(Cc3ccccc3)nc1-c1ccccc1)NC2=O
",3.48402,0.491544120939,3.129178490178141
"COc1ccccc1-c1nn(C)cc1C(=O)N[C@@H](CO)c1ccco1
",2.1521,0.719467556196,2.837110753466531
"CCc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NCc1ccccc1
",2.1590000000000003,0.856859529156,2.8384372494875976
"CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N(C)Cc2ccc(F)cc2)cc1
",3.2301,0.646854268597,2.5580868348901724
"C/[NH+]=C(/NC[C@H](O)c1ccc2ccccc2c1)NC1CC1
",0.2812,0.493185665901,3.322204383659221
"COc1ccc(Cl)cc1NC(=O)CCSc1nnc2ccc3ccccc3n12
",4.6654,0.4454194279680001,2.2195733566284748
"Cc1cc([C@@H]([NH3+])C[C@H](C)CC(=O)[O-])ccc1F
",0.58332,0.8319633306700001,4.256640626837011
"CCCCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](C2CCCCC2)c1N
",3.84112,0.323765844573,2.9913642783215515
"Cc1cccn2c(=O)c(C(=O)N3CCCc4ccccc4C3)cnc12
",2.59152,0.685923665882,2.2256512361766423
"COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccccc2)cc(Br)c1OC
",3.3041,0.555192210264,2.658592988414684
"Cc1cscc1C(=O)N1CCC([C@H]2CCC[NH2+]2)CC1
",1.63452,0.8851198885179999,4.149425301157163
"CCOCCC(=O)[C@H](C#N)c1nc2ccccc2n1C
",2.17618,0.75747328183,2.9051837014756305
"CCCN[C@@H]1c2cc(OC)ccc2C[C@@H]1[NH+](C)[C@@H](C)CC
",1.9738,0.807424002021,4.450746385056577
"CC[C@@H]1CCCCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O
",2.7334,0.808942921011,3.1485575195520106
"O=C([O-])c1nn(Cc2ccc(F)cc2)c2ccccc12
",1.5872,0.7315892739200001,2.2755676172537864
"CCc1nc(C(=O)NC[C@H]2C[C@H]3CC[C@@H]2C3)n[nH]1
",1.5331,0.8565560890549999,4.352828512235371
"CNC(=O)c1cccc(OC(=O)Cc2ccc(OC)cc2)c1
",2.2029,0.6807864401,1.7492407269138042
"C=CCNC(=O)C(=O)NCC[C@H](O)c1cccc2ccccc12
",1.6817,0.565348809831,2.6440049740707074
"CCc1ccccc1N1C(=O)/C(=C\c2cccc(Br)c2)NC1=S
",4.2737,0.604918267651,2.314075630961998
"CC(C)NC(=O)Nc1ccccc1C(=O)N1CCCCCCC1
",3.6228,0.871121413832,1.816412909068509
"O=Cc1c(Cl)ncnc1NC[C@@H]1CN2CCC[C@@H]2CO1
",1.2176,0.6735080095899999,3.5956011931730387
"CCOCCN(C)C(=O)NCC1CCC(CC)CC1
",2.8807,0.717062982483,2.3089551844533998
"CCC(=O)N1CCc2cc([C@H](O)C[NH+]3CCCC[C@@H]3C)ccc21
",1.4764,0.892064259723,4.388832305345096
"O=C(NCc1ccco1)c1ccccc1N1CCCC1=O
",2.3364,0.938055564369,2.0058095725128755
"O=C(Nc1ccccc1-n1cc(Br)cn1)c1cccc(-n2cnnn2)c1
",2.8628,0.554745528466,2.321861473269326
"Cc1cc(F)cc(N[C@]2(CO)CCC[C@@H](C3CC3)C2)c1
",3.87732,0.8468456418000001,3.3546375326955857
"Cc1ccc(C)n1NC[C@H]1CN(C)CCO1
",0.97904,0.8399242315019999,3.4266453924215368
"CCOc1ccc(NC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)cc1
",4.65222,0.684954341981,2.3664388489509083
"Cc1cccc(CN2CCC([NH+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)n1
",0.50812,0.834353234286,4.081813146882383
"Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1[N+](=O)[O-]
",2.47302,0.6870479275720001,2.529548092103948
"CC(C)[NH+]1CCN(C(=O)c2ccccc2Cn2cncn2)CC1
",0.0755,0.8929325534520001,3.3633600526941136
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1
",4.0595,0.4957791184880001,2.211580130884556
"Cn1cnc(CNC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1
",2.0009,0.947882357896,2.9160703841500712
"COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCc3cccnc3)o2)c1
",3.9613,0.40623434588,2.567947525989449
"CC(C)(CC[NH3+])CCC(=O)NCC1(C)COC1
",0.5775,0.6997052034800001,3.4863835049174794
"NC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
",1.4145,0.7400953887980001,2.6395537950052805
"CCC[NH+]1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2C)CC1
",0.14922,0.87942995222,3.4238702802636802
"c1ccc(-c2ncc(CN[C@@H]3CC[NH+](CC4CCCC4)C3)s2)nc1
",2.1421,0.847450975207,4.250539156678782
"CCc1ccccc1NC(=O)NC1CC[NH+](CC(C)C)CC1
",2.0738,0.769394298883,3.3254623150031337
"COc1ncnc(NC[C@@H]2CCC[NH2+]2)c1[N+](=O)[O-]
",-0.4689,0.564249180275,4.309214424513083
"Cc1cccc(C2(C(=O)NC[C@@H]3CCS(=O)(=O)C3)CC2)c1
",1.57752,0.926593288932,2.8821127390968866
"CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCc1nc2cccnc2n1C
",-0.3631,0.787344515851,3.7589646883062695
"O=c1c2cc(Br)ccc2ncn1C[C@@H](O)c1ccc(C(F)(F)F)cc1
",3.9114,0.685257393627,2.6970954442197477
"Cc1cc(N[C@@H](C)C(=O)NCc2ccccc2)nc(-c2ccncc2)n1
",2.96382,0.709656585863,2.5778340988445585
"O=C1Cc2cc(S(=O)(=O)N3CCC[C@@H]3C3[NH+]=c4ccccc4=[NH+]3)ccc2N1
",-3.2254,0.535608138232,4.163678736899393
"C[C@H](NC(=O)[C@@H](O)c1ccccc1)c1ccc(Br)cc1
",3.3599,0.883774066857,2.495879290937344
"CCc1nc(C(=O)Nc2ccc(S(=O)(=O)CC)cc2)n[nH]1
",1.413,0.87767866501,2.366103832633762
"O=C(C[NH+]1CCC[C@H]2CCC[C@@H]21)Nc1ccnn1C1CCCC1
",1.7841,0.8957334254279999,4.529306548296714
"O=C1[C@H]2C[C@H]2C(=O)N1Cc1coc(-c2ccc(Br)cc2)n1
",2.609,0.7987429034550001,3.0856399731209327
"CCOC(=O)c1cc2n(n1)[C@@H](C(F)(F)C(F)(F)F)C[C@H](C)N2
",3.0026,0.6777308297239999,4.111415916772071
"Cc1cc(C(=O)NCc2nc(-c3ccccc3)no2)c(C)n1C(C)C
",3.66584,0.749565063135,2.1973420054074118
"Cc1ccc(NC(=S)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1F
",4.62282,0.269410264228,2.3267939127249804
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(Br)cc2)c1
",3.86674,0.892483398723,1.7649276417493684
"CCc1nn(C)cc1NC(=O)NCc1cccc(C(=O)NC)c1
",1.6638,0.7903948760930001,2.3142597248969103
"CCc1ccc(NC(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-]
",4.284,0.455622163857,2.1052957627736664
"OCC1(C[NH2+][C@@H]2CCCc3nc(-c4ccccc4F)sc32)COC1
",1.8989,0.872085363001,4.013345908354194
"CC(C)N(C(=O)CSc1cccc[n+]1[O-])c1ccccc1
",2.8537,0.4810290108600001,2.4700394483330825
"CCc1ccccc1OCC(=O)N[C@H](C)c1ccccc1Cl
",4.1586,0.834866929227,2.2066385869150484
"Cc1[nH+]cn(C[C@@H](C)[NH2+][C@@H](c2ccccc2)c2ccc(F)cc2)c1C
",2.79964,0.7123905923980001,4.418458130577215
"CNC(=O)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
",2.1151,0.496540673733,1.99378868634296
"CCCC(=O)Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1
",5.1958,0.576509125161,1.8332964335515527
"C[C@H]1CC[C@@H](C)C[NH+]1Cc1csc(CS(C)(=O)=O)n1
",0.8909999999999999,0.912372295491,4.876582304298147
"COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1
",3.4282,0.849938042479,3.1881657797044944
"CNC(=O)c1cccc(C[S@](=O)[C@H](C)c2ccccc2F)c1
",3.1952,0.906123186759,3.1099575787279785
"Cn1cnnc1CNc1cc(C(F)(F)F)nc2ccccc12
",2.9942,0.799708276342,2.4393933323728607
"Cn1c(N[C@@H]2CCN(c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O
",0.64648,0.911854787594,2.846125082716496
"CCOc1cc(CNC(=O)NC[C@H]2CCC[NH+]2CC)ccn1
",0.3467,0.696007565784,4.216023116468927
"O=C(NCc1cccc(Cn2ccnc2)c1)N1C[C@@H]2CCCC[C@H]2C1
",3.263,0.914798170891,3.031000832108649
"FC(F)(F)c1cccc([C@@H]([NH2+]C2CCCC2)c2cccnc2)c1
",3.6958,0.888831999151,3.5832952914456406
"COCCNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1
",0.1293,0.8006595116680001,2.3194948140661222
"CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1ncnc2c1cnn2C
",1.3430000000000002,0.845901837114,3.3426559158723883
"CC[NH+]1CCC(n2nccc2NC(=O)CCC(F)(F)F)CC1
",1.4038,0.870991661775,3.7743051982964673
"O=C(c1ccc(Cl)cc1F)[C@@H]1COc2ccccc2C1
",3.9131,0.757852357542,2.566040728658974
"O=C(C#Cc1ccccc1)N1CCC[C@H]2CCC[C@@H]21
",2.8292,0.646591781183,3.0852882632462477
"CC(C)[C@@H]([C@H](O)c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1
",1.1075,0.880268906287,4.926883626435886
"Cc1cc(C)cc(OCCC(=O)NCc2n[nH]c(=S)n2C)c1
",2.17983,0.802870857225,2.394093344576415
"COc1ccc(Nc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)cc1
",-0.8211,0.7003363458059999,2.660397193992837
"CC(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)c1
",3.35942,0.872547426484,2.0987058246624226
"CC(C)(C[NH2+]C[C@](C)(O)CO)C(=O)[O-]
",-2.9308,0.451165154679,5.04466981045765
"CCCCn1c(N)c(N(C)C(=O)CCc2ccc(C)o2)c(=O)[nH]c1=O
",1.41592,0.793245283632,2.5687430913802634
"c1ccc2c(c1)CCN(Cc1ccon1)CC2
",2.2754,0.79088974542,2.176092826184448
"CC(C)[NH+]1CCCN(C(=O)c2cc(C#N)cn2C)CC1
",0.03598,0.851372899552,4.289101383793313
"O=C([C@H]([NH2+]CCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1)N1CCCCC1
",1.5583,0.530212531025,3.9608462223222665
"C[C@H](CCCO)NC(=O)c1cc(C#N)c[nH]1
",0.77718,0.697280024734,3.098783364449509
"N#Cc1c(Cl)cccc1N1CC[NH+]2CCCC[C@@H]2C1
",1.46908,0.8506534632899999,4.5204070444650295
"CC1CCN(c2ccc(C(=O)NC[C@H](C)Cn3cc[nH+]c3)cn2)CC1
",1.9996,0.877652748554,3.669846614788309
"CNS(=O)(=O)CC(=O)Nc1cc(C)cc2cccnc12
",1.03092,0.8931773110519999,2.3350931380487796
"COCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1Cc1ccccc1
",1.99118,0.818552199304,2.8088937680221164
"O=C(C[NH2+]Cc1ccccn1)Nc1ccc([N+](=O)[O-])cc1
",0.6919,0.613106857824,2.8549428512014003
"COc1ccc([C@@H](O)[C@H](C)N[C@@H]2CCSc3ccc(F)cc32)cc1
",4.0829,0.823235817979,3.3101930182269244
"CC(C)(C)NC(=S)N[C@@H]1CCCc2ccccc21
",3.3266,0.74552757066,2.6790877276805047
"CCOC(=O)c1ccc(Nc2ncnc(N(C)C)c2N)cc1
",2.0451,0.8199349169419999,2.132559927174146
"Cc1nnc(NCc2ccc(OCC(C)C)cc2)c(C#N)c1C
",3.61202,0.8597284230050001,2.2812647729738345
"CNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
",2.1019,0.7553667837360001,1.8073916072933611
"Cc1nn(C)c(Cl)c1[C@H]1CCC[NH+]1[C@@H]1C[C@H](C)OC1=O
",0.80572,0.8353765888920001,5.221637339856695
"Cc1noc(C)c1[C@H](C)[NH2+]CC1CC[NH2+]CC1
",-0.11076,0.7938629089589999,5.350302345067608
"CC(C)[C@@H](CCO)NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",1.2913,0.810795108121,3.1386316707336643
"C[C@H](CCl)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1
",4.1585,0.656924684849,3.1559936274662617
"CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)[C@@H](C)C[NH2+]C
",-2.1031,0.595337822554,5.996255221676786
"O=C(C[NH+]1CCCCC1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2
",2.8865,0.719445587003,3.1743557622986853
"COc1ccc2cc(COC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c(Cl)nc2c1
",5.1083,0.199583233495,2.345135782240225
"O=C1[C@H]2CC[C@H](CN(c3nc4ccccc4cc3CO)C2)N1CC1CCC1
",2.9544,0.896570107692,3.9602996139611095
"COc1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1
",2.8635,0.842773165871,2.5869523678604214
"Cc1[nH+]ccn1CC[S@](=O)c1cccc(F)c1
",1.55752,0.821680877175,4.2573561912214535
"COc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1OC
",2.57,0.559968806094,2.0453138737765872
"O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)cc1
",4.654,0.322386038245,2.159029130052016
"COc1ccc(F)c(NC(=O)N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)c1
",4.7472,0.775004506576,3.0947089190755017
"O=C(NCc1ccc([N+]2=CCCC2)cc1)N1CCCC[C@H]1C1OCCO1
",2.6322,0.839355614412,3.585570722221181
"CCNC(=O)c1cccc(NC(=O)CN(C)c2ccccc2)c1
",2.5112,0.860356729549,1.7912342108436563
"CCc1ccc2c(c1)[C@@H](Cl)[C@@H](C)[C@@H]2CC
",4.6722,0.609929129921,3.6802390730253736
"C[C@@H](Sc1ncc(-c2ccccc2)n1C)C(=O)Nc1ccccc1C#N
",4.07808,0.66871722691,2.623404285954745
"CC(=O)c1sc(NN=Cc2ccccc2O)nc1C
",2.80572,0.50765526442,2.3738701336551404
"NC1=Nc2nc3ccccc3n2[C@H](c2csnn2)N1
",0.9841,0.6976779751809999,3.845441849608711
"CC[C@@](C)([NH3+])C(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1
",-3.7375,0.543331976689,5.737431762314067
"N#C[C@H]1CCCC[C@H]1n1cnc2ccccc21
",3.29118,0.734069366694,3.0893326268370123
"Cn1c(=O)oc2cc(NC(=O)c3c(O)cc(Cl)cc3Cl)ccc21
",3.3962,0.724993147711,2.3967309817650424
"Cc1cc(C)c(NC(=S)N(CCc2ccccc2)C2CC[NH+](C)CC2)c(C)c1
",3.53046,0.737020239392,3.194155548557502
"CCCCN(CC)C(=O)N[C@@H]1CCC[C@@H]1SC
",3.1021,0.783716545502,3.3818325089974035
"CCOc1cc2c(cc1NC(=O)[C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1)O[C@H](C)C2
",3.129,0.783270528371,3.1892083276826915
"CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3[C@H](C)CC)CC2=O)cc1
",4.7541,0.7681955533529999,2.7313313023810366
"CC(C)Cc1ccc(C[NH2+]C[C@@H]2CCCC[C@@H]2CO)cc1
",2.7472,0.7915978842820001,3.747675357736318
"CC(C)(C)OC(=O)N1CCN(CN2C(=O)NC3(CCCCC3)C2=O)CC1
",1.7513,0.758791993236,2.8501210219214816
"COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)cc1
",4.075,0.626291284112,3.608506177282158
"CC[NH2+][C@H](Cc1ccc(OC)nc1)Cc1ccnc(N)c1
",0.8045,0.802391397132,3.720869768274605
"CC(C)c1nnsc1CNC(=O)c1nc2ccccn2c1F
",2.3783,0.801677900155,2.9566409750527622
"C=C(C)n1c(=O)n(C[C@@H]2CC2(Cl)Cl)c2cc(C)c(C)cc21
",4.10424,0.75116981117,3.456445992050828
"O=C(NCc1cccc(Br)c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
",3.4478,0.73559933099,2.444303526684505
"C[C@H]1CN(c2ccccc2C[NH+]2CCCCC[C@@H]2c2ccncc2)C[C@@H](C)O1
",3.3954,0.8642770086570001,4.413349126651371
"Nn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O
",2.4425,0.379688742124,2.1869476217570494
"CCC[C@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)[O-]
",1.1476,0.617014604472,3.7591853080610234
"CC(C)(C)c1nn(-c2ccccc2)cc1C[NH+]1CCC(n2cc[nH+]c2)CC1
",2.2054,0.7588187894399999,4.35207803284394
"CN(Cc1ccco1)c1nc(Cl)ncc1F
",2.4985,0.773782972501,2.5744038599637165
"CCO[C@@H]1CCC[NH+](Cc2ccc(C[NH2+]C(C)C)cn2)C1
",0.1372,0.770425841453,5.202696126967087
"Cc1cnn(-c2ccc([C@H](C)NC(=O)NCCCO)cc2F)c1
",2.06242,0.716102718901,2.7892135169701153
"CCOc1cccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)c1OC
",4.5458,0.382013799504,2.396314373427728
"Cc1cc(Br)cc(C)c1N[C@@H](C)C[C@H]1CCC[NH2+]1
",2.98224,0.8702729806489999,4.389443932526833
"O=C(CCc1nc2ccccc2c(=O)[nH]1)OC1CCCC1
",2.3415,0.8765842234479999,2.2284080592720183
"O=c1c2sccc2ncn1Cc1csc(-c2ccsc2)n1
",3.6913,0.5592340991879999,2.595164960382542
"CC(C)(C)C(=O)Nc1ccc(-n2cccc(C(=O)NCc3ccccc3F)c2=O)cc1
",3.8912,0.634503871491,2.200353614156958
"CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1C(=O)N1CCCC1
",4.06214,0.735317280423,2.207665038761098
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN(Cc3ccccc3)c3ccccc3)CC2)cc1
",4.1337199999999985,0.5146048139530001,2.220415458353584
"C[C@@]1(c2ccco2)NC(=O)N(C[C@@H](O)c2ccccc2Cl)C1=O
",2.4336,0.8410626964839999,3.163845885277982
"O=C(Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl
",4.8762,0.505414337208,4.076788453903272
"C[C@H]1CN(C[C@@H]2CN(c3nc(N)nc4[nH]cnc34)C[C@@H]2CO)C[C@@H](C)O1
",0.08900000000000001,0.720444691049,4.2025798488977335
"Cc1cc(-c2cnc(NC3CC3)nc2C2CCN(C(=O)Cc3ccccc3O)CC2)on1
",3.66862,0.594635518828,2.707461909620017
"Cc1ccc(C)c(NC(=O)C[NH2+]CCC2=CCCCC2)c1
",2.69584,0.610403691949,3.1210313127398615
"COc1ccccc1N1C(=O)N(CC(=O)C(C)(C)C)c2ccccc2S1(=O)=O
",3.4457,0.765644502601,2.5792785972942434
"CC(=O)N[C@@H](CC(=O)N1CCN(C)C[C@H]1C)c1ccc(Cl)cc1
",2.0698,0.918763380149,2.9108373344538063
"CSc1ccccc1NC(=O)N1CCN(C)[C@@]2(CCNC(=O)CC2)C1
",2.2267,0.794169707296,3.6054363595971584
"COC(=O)CSc1nc([O-])c2cnn(-c3cccc(Cl)c3)c2n1
",1.8076,0.405362552268,2.8031047433880354
"COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)ccc1OCC#N
",3.14326,0.638235770236,2.14553769338141
"Cc1c(C(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)cccc1[N+](=O)[O-]
",3.94712,0.5890469449710001,1.9595235553977268
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)C1(/C(N)=N\O)CCCC1
",-0.4288,0.29033391897,5.186960844409087
"Cc1n[nH]c(C(c2ccccc2)c2ccccc2)c1C(=O)NN
",2.50182,0.392772946666,2.4054894233234836
"COc1ccc(-c2cc(C(=O)NCCc3ccccc3)no2)cc1
",3.3227,0.742359850699,1.80367104574826
"CN(C)c1ccc(-n2cccc2/C=N/NC(=O)c2cccc(F)c2)cc1
",3.4463,0.554033193334,2.2639222129563845
"CCc1noc(C)c1NC(=O)Cc1ccc(C)c(O)c1
",2.74064,0.8938493772700001,2.3650436275592703
"O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2[C@]1(O)Cc1ccncc1
",4.0775,0.6940365297600001,2.7836644277126297
"O=C(CCc1cccc2ccccc12)c1ccccc1
",4.6553,0.59603795421,1.5486401760954784
"O=C(NCCc1nc(-c2cccnc2)n[nH]1)[C@@H](c1ccccc1)C1CCCC1
",3.4994,0.647083529682,2.8830687249425395
"Cc1cc(C)n([C@@H]2CCN(C(=O)CN3CCc4ccccc43)C2)n1
",2.33604,0.871092024066,2.8110883832705813
"CC(C)Oc1ccc2c(C(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)cc(=O)oc2c1
",1.8432,0.6724968117110001,3.4460932724043913
"CC1CC[NH+](C[C@H](O)C[NH2+]Cc2ccccc2N2C[C@@H](C)O[C@H](C)C2)CC1
",0.0393,0.646545325719,5.063946888891524
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",3.9507,0.7959707353919999,2.506949868075326
"CC[C@H](C)[NH+](C)C[C@H](O)c1ccc(C#N)cc1
",0.90488,0.8057587225789999,4.311469713645828
"CN(C)C(=O)N1CCC[C@H]1C(=O)N1CC[NH2+]CC1
",-1.462,0.658713226245,3.979241573834351
"Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](C)OCC2CC2)c1
",1.99762,0.809288836593,3.2958417593008544
"CCn1ncc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C
",2.6623,0.897982463465,3.42663457313423
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",2.5325,0.670708043234,2.704106453979046
"CN1N=C(C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21
",0.0824,0.753931982582,2.7653661758428605
"CC(=O)Nc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)cc1
",4.1942,0.646549853251,2.803989252095357
"O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",4.2423,0.577133626915,1.9612210830552748
"CCc1noc(C)c1C(=O)NCC1(C(N)=O)CCOCC1
",0.5573199999999999,0.8407841086579999,2.7836871217584296
"CCCOc1ccccc1OCC(=O)N[C@H]1CCOc2ccccc21
",3.4942,0.818698315224,2.4329838118378344
"CCC[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(-c2nnc(C)o2)c1
",2.28832,0.822302235361,3.176625808262491
"O=C(CCN1C(=O)CCc2ccccc21)NC[C@@H]1C[C@@]12CCc1ccccc12
",3.3762,0.8554505381790001,3.6770843228674086
"O=C(Nc1ccc(F)cc1OC(F)F)C(=O)N[C@@H]1CCC[C@H](C2CC2)C1
",3.4506,0.763888465762,3.1230800729216552
"COc1ccc2nc([C@@H]3CC[NH2+][C@H]3C)[nH]c2c1
",1.0107,0.82303028995,4.0595264667114215
"Cc1cc(N)cc(C)c1S(=O)(=O)N(C)c1cccc(F)c1
",2.84984,0.8804202294589999,2.243688400651949
"Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
",3.88652,0.465341886218,2.1260402039343984
"Cc1oc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
",2.74402,0.92120903567,2.063168728764332
"O=C(Cc1ccc(F)c(F)c1)NC[C@@H]1C[C@]12CCc1ccccc12
",3.5276,0.8932029132870001,3.561988715892455
"CC(C)CCc1noc(CS(=O)(=O)[C@@H](C)c2ccc(Cl)cc2Cl)n1
",4.641,0.657049182641,3.124869366033637
"CCC1CC[NH+]([C@H]2CCC[C@](CO)([NH2+]C(C)C)C2)CC1
",0.3368,0.6845253250409999,5.655935060168113
"O=C([O-])C1([NH+]2CCOCC2)CCC1
",-2.4259,0.550681627278,4.959866673085749
"CC(C)c1ocnc1C[NH+]1CCN([C@@H](C)C(=O)Nc2cccc(F)c2)CC1
",1.6648,0.81291660117,3.9954480610974614
"Cc1cc(=O)n(Cc2ccsc2C(=O)NN)cc1[N+](=O)[O-]
",0.77822,0.380226766068,2.7314938228613186
"CCc1ccsc1CNC(=O)NC[C@@H](C)c1ccsc1
",3.9749,0.803678111477,3.1357152225861
"C[C@@H](NC(=O)CN1CCO[C@H]2CCCC[C@@H]21)C1CC1
",1.5445,0.846885808635,3.3343114956196453
"C[C@@H]1CCCN(Cn2cc([N+](=O)[O-])cn2)C1
",1.4807,0.581574864469,2.9190392385753836
"CCCC1CCC(C#N)([C@H](O)c2ccccc2CC)CC1
",4.78268,0.808273826155,3.297100015992989
"COc1ccc(C)cc1N1CCN(C(=O)c2ccc(C)cc2)[C@H](C)C1=O
",3.18954,0.839858339764,2.5034190988445584
"C[C@H]1CN(C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)OC(C)(C)C
",3.3884,0.830089395149,2.880118909245424
"CCCn1c(C[NH+]2CCC(OC[C@H]3CCCCO3)CC2)nc2ccccc21
",2.5793,0.810199441009,3.851918648141996
"CC(C)CCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
",4.1689,0.777172018698,1.990847137137912
"COc1ccc(NC(=O)C(=O)N/N=C\c2c(F)cccc2Cl)cc1
",2.5765,0.50437288139,2.0213838946903633
"C#Cc1cc(F)c(NC(=O)NC[C@H](C(C)C)N2CCOCC2)c(F)c1
",2.4244,0.8013671665790001,3.1100720328485094
"CCN(C(=O)Nc1ccc([S@](C)=O)c(F)c1)[C@@H]1CCS(=O)(=O)C1
",1.604,0.88960693198,3.431923545017435
"O=C(Nc1cccs1)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1
",4.6603,0.8117345256659999,2.9490725819522687
"O=C(c1cc[nH]n1)N1CCc2nc(-c3cccc(F)c3)sc2C1
",2.8708,0.7806525982260001,2.804148498576589
"CCOC(=O)c1sc2ncnc(NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)c2c1C
",3.47612,0.720017876848,3.493002209039738
"COc1ccccc1[C@H]1CCCN1C(=O)c1ccc(CN2CCCC2=O)cc1
",3.7949,0.771221788633,2.489633692505098
"CC1(C)C(CN2CCC(=O)N[C@@H](C3CC3)C2=O)C1(C)C
",1.7957,0.8615590779729999,3.4245221207486667
"O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2c([nH]c1=O)CCCC2
",3.5248,0.860880614825,2.2182865353333017
"CC[C@H](C)NC(=O)CCNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",2.6148,0.6837923349439999,4.277750942502639
"O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC[C@H](c1ccco1)[NH+]1CCCC1
",2.2542,0.454563294537,3.8772252061139856
"CCCN(CC[NH+](C)C)Cc1cc(N)cc[nH+]1
",-0.5606,0.696163168439,4.8361736194837635
"O=C(Cc1ccc[nH]1)NCc1cccc2ccccc12
",3.0268,0.739001302844,2.070264687177616
"O=C(Cc1nc2ccc(Cl)cc2c(=O)[nH]1)NC1CCCC1
",2.1778,0.915284168211,2.1972574665860165
"C[NH+](C)[C@H](CNC(=O)c1ccoc1)C1CCCCC1
",1.1028,0.848370400847,3.792508424700287
"C[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2o1
",3.7413,0.864393280676,2.6603650864230697
"CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1O
",2.7647,0.844023766979,2.304751949364009
"CC(=O)Nc1ccc(C)c(N[C@@H](C)c2nnc(-c3ccccc3)o2)c1
",4.17652,0.701984555397,2.525884317930238
"CC(=O)c1ccccc1OCCN(C)Cc1nc2ccccc2c(=O)[nH]1
",2.6365,0.6602379048470001,2.2228010071351783
"C[NH+]1CCC(N2CCN(Cc3c[nH]nc3-c3ccc(F)cc3F)CC2)CC1
",1.1496,0.851771947365,3.62390525177885
"COc1ccc(NC(=O)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1
",1.5189,0.669914194721,2.970593869448986
"COc1cc2nnc3c(c(C)nn3Cc3ccccc3)c2cc1OC
",3.35342,0.561872226067,2.234928159253565
"Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
",3.87622,0.715240132,2.0019791422957987
"Cc1ccc(C[C@H]([NH3+])c2cc(C(F)(F)F)ccc2F)cc1
",3.67862,0.814521097156,3.0092916306227844
"Cc1nc(C2CC[NH+](Cc3cc(C)c(C)cc3O)CC2)n[nH]1
",1.39806,0.811072505309,3.8845208757971785
"COc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1
",3.2036,0.622801872129,2.7152000015313345
"Cc1c(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)sc2nc3n(c(=O)c12)CCCCC3
",2.10842,0.660553476719,3.5787506783181824
"CN(C(=O)c1c[nH]nc1-c1cccc(Cl)c1)[C@@H]1CCC[NH+](C)C1
",1.4792,0.902439487498,4.414835001402242
"COCC(=O)N1CCC[C@@H](c2cccc(-c3ccc(C(N)=O)cc3)n2)C1
",2.1999,0.895406713728,2.6606916040420625
"Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1
",3.40912,0.8047136791030001,2.4816964400084998
"Cc1ncsc1CN(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N(C2CC2)C1
",3.38132,0.7534542077740001,2.9182586031869513
"Cc1cccc(C(=O)NCCC[NH+]2CCC(C)CC2)c1
",1.42972,0.791265758063,3.302063163812491
"Cc1cccc(-n2nc3c(c2NC(=O)C(c2ccccc2)c2ccccc2)C[S@](=O)C3)c1C
",5.0220400000000005,0.440484924277,3.0927501082203124
"CCOC(=O)c1cc2c(cc1Cl)OCCO2
",2.2879,0.7481044613269999,1.9649269368867939
"COCC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc3c(c2)CCCO3)C1
",1.0204,0.806380313071,3.2529458563917766
"CC(C)OCc1c(C(=O)Nc2ccc3c(c2)CCO3)oc2ccccc12
",4.545,0.7005355530740001,2.3221408740790452
"CCN(CC)C(=S)NC(=O)c1cc(Br)ccc1OC
",2.8142,0.8468666886220001,2.1522923824385423
"C[C@@H](NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21)c1cc2ccccc2o1
",2.3201,0.6858658571590001,2.7958817937709206
"CC(C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O)C(C)C
",2.0072,0.465801135449,2.8880543848700557
"Cc1nn(CCCl)c(C)c1C(=O)NC[C@H]1CCC[C@H]1O
",1.62954,0.819134328997,3.244877812415865
"CCOc1ccccc1-c1cc(-c2ccc(Br)cc2)nc(N)n1
",4.5539999999999985,0.699622321094,1.9738020107360723
"Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C
",3.75774,0.8850741707690001,2.397811082106593
"COC(=O)c1cc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)ccn1
",-0.3364,0.771762365316,3.9220518298848575
"COc1ccc(Cl)cc1C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1
",3.9579,0.747164300146,2.052855115512866
"CCCn1c(S[C@H](C)C#N)nc2cc(Cl)ccc21
",4.10388,0.7615071250100001,2.776816650757427
"Cc1ccccc1C(=O)NC(=S)Nc1ccc(C)c([N+](=O)[O-])c1
",3.3384400000000003,0.5030300997380001,1.9408782345122968
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCCCC[C@@H]1CC(C)C
",4.0224400000000005,0.858849868705,3.3679340377505085
"COc1ccc(NC(=O)NCCNC(=O)c2ccc(NC(C)=O)cc2)cc1
",2.2051,0.5619684594309999,1.752378795846118
"COC(=O)c1cc(C[NH+]2CCC([C@H](O)Cc3ccccc3)CC2)cs1
",1.9332,0.778765371637,3.895888922480616
"CCC(=O)Nc1cc(NC(C)=O)ccc1C
",2.30192,0.822075870673,1.5962919458313376
"CC(C)(C)OC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
",1.5559,0.747389497683,3.1369081209308787
"COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCC(=O)[O-]
",2.1711,0.668803407575,2.879215431252458
"C[C@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2C1
",3.3755,0.869804769441,2.685868019470582
"CCC(C)(C)c1ccc(OCCCS)cc1
",4.0729,0.558884384802,2.1425862375860945
"COc1cc(OC)cc([C@@H]([NH3+])c2ccccn2)c1
",1.4301,0.895176128795,3.077126641707654
"COc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)c1ccccc1Br
",2.8066,0.389507360868,2.184739078504757
"Cc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4c3CCC4)n2N)cc1C
",2.21834,0.460902687476,2.560540347452408
"CC(C)NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
",2.8472,0.913575940244,1.9287657953914383
"CCCCNC(=O)NC(=O)CN1CCN(C(=O)CC(F)(F)F)CC1
",0.7089,0.702052418529,2.232805348368716
"C/C(=N\Nc1nnc(SCC(=O)C2C3CC4CC(C3)CC2C4)n1N)c1cccs1
",3.623,0.293507243714,4.2143008615908775
"COc1cccc(CSc2nnc(-c3cccc(Br)c3)n2N)c1
",3.7223,0.515503854629,2.0947922205262817
"CC[C@@H](C)CS(=O)(=O)c1ccccc1Br
",3.2689,0.838736516507,2.646826574338661
"Cc1ccc(OCC[NH+]2CCCC2)c(CO)n1
",-0.06018,0.776618615549,3.994222311824856
"Cc1cccn(Cc2ccccc2Cl)c1=O
",2.85842,0.776169057912,1.820508475348332
"Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1
",3.28272,0.582927804514,2.2301909900713373
"O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)c1ccccc1F
",1.9994,0.476374268756,1.9902925548579624
"COC(=O)c1ccc(CSc2c(Cl)cccc2Cl)nc1
",4.4673,0.586643872217,2.1867270591277013
"COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1
",2.10814,0.7065094712350001,3.4551791425824803
"O=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(N2CCCC2=O)c1
",3.2968,0.775616742035,2.1130066204407907
"O=C(NCCC1=CN=NC1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1
",3.7047,0.756552332199,3.348757276193997
"COc1ccccc1-c1nc2ccc(Cl)cn2c1NCc1ccccc1
",5.2754,0.505596172606,2.107404590678234
"C#CCN(C(=O)NCc1ncc(C(C)(C)C)o1)[C@H]1CCS(=O)(=O)C1
",1.304,0.833251771565,3.5257453423649974
"Cc1ccc2nc(NC(=O)CSc3nnc(Cn4c(=O)sc5ccccc54)n3C)sc2c1
",3.88872,0.35709813953,2.549599200589915
"CCOc1ccccc1CCC(=O)N1CCC(O)(C(F)(F)F)CC1
",2.9337,0.884674301925,2.402523013780227
"C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
",3.9751,0.6719386009970001,3.2067097609470965
"Nc1cn[nH]c1NS(=O)(=O)c1ccc(Cl)cc1
",1.4461,0.794867761426,2.3895818027898197
"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCCC2)c(C)c1
",1.46294,0.8584857652519999,2.604606412540585
"CNC(=O)c1ccc([C@H]2CCCN2C(=O)CCC2[NH+]=c3ccccc3=[NH+]2)s1
",-2.0083,0.591931736876,4.231787612639037
"C#Cc1cccc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)c1
",1.20212,0.868255496661,2.896017709500996
"CCN(Cc1cnc(Cl)s1)[C@H](C)CS(C)(=O)=O
",2.0515,0.809771313556,3.325511191221453
"CC(C)(C)c1nnc(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)s1
",1.1205,0.867974607458,4.349326428106116
"CCn1ccc(C(=O)N(C)C[C@@H]2CCC[NH+](CCc3ccccc3C)C2)cc1=O
",1.78622,0.781230287872,4.103729435560833
"COc1cc(CNC(=O)c2sccc2-n2c(C)ccc2C)ccc1O
",3.79984,0.7086174058050001,2.365806181231587
"CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NC1CC1
",4.2527,0.698940013918,3.0893612499251137
"CCOC1CCN(CN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1
",3.0932,0.781648685785,2.9457824104538166
"CCC(=O)Nc1cccc(NC(=O)CCc2cccc([N+](=O)[O-])c2)c1
",3.5146,0.580463997158,1.8644329944184024
"CC(C)CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(OCc2ccccc2F)CC1
",1.2599,0.674753327783,3.789616725065073
"O=Cc1cc(Br)ccc1OC(=O)c1cc2ccccc2c(=O)s1
",4.0557,0.371168278393,2.3850254534472057
"CSCC(=O)NNC(=O)C(C)(C)c1ccc(Br)cc1
",2.2371,0.8252162836239999,2.3695792602665997
"CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O
",3.6418,0.557594650256,2.7146442149436147
"CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1
",2.9234,0.704539993698,2.5012408979578726
"CO[C@H]1CCC[C@H]1[NH2+]Cc1cc(F)cc(Br)c1
",2.2191,0.909046259478,4.262343126837012
"C[NH+](C)CCNC1=CN=NC(=O)[C@@H]1Cl
",-0.8383,0.632292896662,5.485916854992063
"COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)c2)cc1
",4.9632,0.346642278494,2.7870038394557355
"Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1[N+](=O)[O-]
",4.5285,0.308270584515,2.5633571270113205
"CC[C@@H](NC(=O)COCc1nc(C)no1)c1ccc(C)cc1
",2.47054,0.849313325172,2.6795874702897398
"Cn1nnc2cc(C(=O)NCC(C)(C)c3ccncc3)ccc21
",2.0709,0.804037097747,2.4281785895418806
"COC(=O)c1sc2ccccc2c1NC(=O)c1c(OC)cccc1OC
",3.9574,0.663869695942,2.1203677402539665
"O=C([O-])Cc1cc(C2CC[NH+](Cc3cccs3)CC2)n[nH]1
",-0.2739,0.825784669799,4.367450430016028
"O=C(CNC(=O)c1ccc2[nH]c(=S)oc2c1)Nc1cccc(F)c1
",2.99799,0.627977740677,2.269113346976443
"CCc1ccc([C@H](NC(=O)Cc2csc(C)n2)C(C)(C)C)o1
",4.05302,0.87084495391,3.0879741204138083
"Cc1ccc([C@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)o1
",2.99812,0.845102647433,2.7781260326677266
"CCCCCNC(=O)C[NH+]1CCCC[C@H]1CC
",1.1402,0.652221274419,4.393751780683166
"O=C([O-])C[NH+]1CCN(c2cc(-c3ccccc3)nc(-c3ccccc3F)n2)CC1
",0.4045,0.695485454415,3.3596654709717764
"CCc1ccc(NC(=O)Cn2ncc3ccccc3c2=O)cc1
",2.5976,0.803374165794,1.8288411715752328
"C#CCn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2cc3c(cc21)OCCO3
",3.4921,0.613734713448,2.9343790279252007
"C[C@H](CNC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1)N1CCOCC1
",2.0657,0.8137409786740001,3.358660246686994
"O=C(CSc1nnc2ccc(-c3ccco3)nn12)N1CCOCC1
",1.3352,0.666803966889,2.4805101604363884
"COc1ccc(CNC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1OC
",2.9339,0.818820457529,1.9716274603395192
"COc1ccc(CNC(=O)NC[C@@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc1
",2.2485,0.7750012471600001,2.700939970462562
"Cc1ccc2c(CC(=O)OCCNc3cccnn3)coc2c1
",2.72902,0.554179705472,2.469563423949724
"CC[C@@](C)([NH2+]CC(=O)N[C@@H](C)c1ccc(F)cc1)C(=O)[O-]
",-0.5151,0.738344022375,4.032771951142911
"CC(C)c1nccc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1
",1.1206,0.839131966652,3.1656471090645004
"CC(C)N1CCO[C@H](CCNC(=O)c2ccc3nnnn3c2)C1
",0.3534,0.875556204862,3.1474834033337524
"O=C(OCC(=O)N1CCCC1)[C@@H]1C[C@H]1c1ccc(F)cc1
",2.0948,0.80137834749,2.714066896197856
"O=C([C@H]1C[C@H]1c1ccco1)N(CCC(F)(F)F)C1CCC1
",3.7166,0.8068771160100001,3.4189160208662908
"CCc1ccccc1NC(=O)CN1C(=O)CSc2c1c(C)nn2-c1ccccc1
",3.82052,0.677879359764,2.4583841059512537
"COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2c3ccc(C)cc3C[C@@H]2C)s1
",3.24732,0.596662483852,2.9029369937674385
"CCCCCC[C@@H]1CCC[C@@H]1[NH+]1CCc2nn(C)c(=O)cc2C1
",1.8604,0.818648362383,4.664622837889475
"CCCCn1c(CSc2cccc[n+]2[O-])nc2cc(S(N)(=O)=O)ccc21
",2.4095,0.377648489953,2.6734229562708247
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cccc[n+]1[O-]
",1.8906,0.642570789622,3.5366327867985965
"Cn1c(SCc2csc(Cc3ccc(Cl)cc3)n2)n[nH]c1=O
",3.1014,0.7074895493800001,2.4197805000439008
"CCn1nc(C(=O)/N=c2/sc3cc(F)ccc3n2CCOC)cc1C
",2.75422,0.697318408996,2.5971496977151034
"C[C@H]1C[C@@H]1c1ccc(CN(C(=O)c2ccc(-n3cncn3)nc2)C2CC2)o1
",3.1835,0.6623588752740001,3.3675236232180934
"Cc1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)c(F)c1
",2.27486,0.908850156542,2.217665233117277
"CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)c3ccccc3)cc21
",3.7104,0.882497198504,2.076516510901918
"Cn1cc(Br)c(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)n1
",2.4355,0.794258312357,3.946062502833812
"CCOc1cccnc1/C([O-])=N/S(=O)(=O)c1ccc(F)cc1
",1.1152,0.6149791463840001,2.629316799809708
"O=C([O-])CCC1CC[NH+]([C@H]2CCO[C@@]3(CCSC3)C2)CC1
",-0.1339,0.809994184913,5.897319374431214
"Cc1ccccc1NC(=O)C(=O)N[C@@H](C)[C@H]1CCCO1
",1.61722,0.8314629614560001,2.803919126102178
"Cn1cc(-c2nc(C(=O)O[C@@H]3CC[C@@H](S(C)(=O)=O)C3)cs2)cn1
",1.6661,0.781272910424,3.5507528564318287
"C[C@H](NC(=O)[C@H](C)[S@@](=O)c1cccc(F)c1)c1ccccc1
",3.1992,0.906008456736,3.1557920463142515
"C[C@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)c1cccc2c1OCO2
",3.5726,0.825609670931,3.0418475178827946
"CCCOCC1=NC(=O)C2=C(c3ccc(F)cc3)CSC2=N1
",3.0899,0.774308235383,3.2232794011428005
"Cc1cccc(OCC(=O)Oc2cccc([N+](=O)[O-])c2C)c1
",3.19604,0.361137566315,1.9888232310833531
"Cn1ncc2c(SCC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)ncnc21
",3.35,0.302758126654,2.705291603343106
"CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(CC2(O)CCCCC2)C3=O)CC1
",3.6987,0.596386862125,2.562234093253913
"CSCc1cc(F)ccc1CNC(=O)c1c(F)cccc1Cl
",4.4112,0.835038164181,2.180104441676038
"COc1cccc(NC(=O)NCCn2cc[nH+]c2C)c1OC
",1.44952,0.856130004246,3.0955982951520182
"Cc1ccc(N[C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)cc1F
",2.44052,0.861115683106,4.297431868580018
"CCCCNC(=O)C[NH+](CC)C1CCC([NH3+])CC1
",-0.6394,0.5444037942809999,4.860873266142043
"Cc1ccn(-c2cccc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(F)c3C)c2)n1
",2.38584,0.668477937948,3.6584885398005986
"CC(C)N[C@]1(C#N)CCC[C@H](SC2CCCC2)C1
",3.865180000000001,0.8120381296520001,3.946566122572081
"Cc1cccnc1NC(=O)Cc1csc(Cc2ccc(F)cc2)n1
",3.75762,0.7461906829100001,2.153386650143865
"CCc1nc2ccccc2c(C(=O)NCCc2cn3ccccc3n2)c1C
",3.72582,0.5745342462749999,2.376799926335062
"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2F)n2nnnc2N1
",3.3932,0.708376665697,2.977476984805333
"C[C@@H]([NH2+]C1CCSCC1)[C@@H]1CN(C)CCO1
",0.1645,0.787854463304,4.808070881548801
"CC[C@@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)N1CCCC1=O
",1.2102,0.8485544928030001,3.245138358096174
"Cc1cc(C)c(C(=O)NCc2cccc(Cl)c2)c(=O)[nH]1
",2.57514,0.910355564535,2.032904606580248
"CCc1ccc(S(=O)(=O)NCc2cc[nH+]c(N3CC[NH+](CC)CC3)c2)s1
",0.3279,0.7248850938220001,4.38952761836179
"Cc1ccc(CN2CCCN(CC(=O)N3CCCC[C@@H]3C)S2(=O)=O)cc1
",2.14852,0.808140131929,2.994987354903569
"O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NC[C@H]1COc2ccccc2O1
",2.8211,0.41593541754,2.8742185046150084
"CC1=NN2C(=N)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N=C2S1
",3.80229,0.46398843457,2.9336761837159173
"CCN1CC2(CCN(C(=O)C[C@H]3C=CS(=O)(=O)C3)CC2)CC1=O
",0.7958,0.773822344559,3.9685947128894754
"COc1c[nH]c(C[NH+]2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)cc1=O
",-0.2905,0.808974560733,4.557356505441788
"COc1ccc([C@@H](NC(=O)N(C)[C@@H](C)CSC)C2CCOCC2)cc1
",3.5558,0.7824367912119999,3.32090374271156
"C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc(Cl)cc1)C2
",4.3387,0.7924014534199999,3.8646698536611535
"C=C(Cl)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
",2.05382,0.85774143974,2.0388609702166125
"C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1
",3.6847,0.541912891934,2.73951079809974
"Cc1c(C(=O)NC[C@H]2C[C@@]23CCc2ccccc23)cnn1-c1ccncc1
",3.20962,0.767213629785,3.767529348445169
"Cc1nc([C@H](C)[NH2+]CC(=O)[O-])cs1
",-1.17418,0.701138309912,4.817509853895219
"CC(C)[C@@H](CO)NC(=O)NCC(=O)N(C)CC(F)(F)F
",0.3232,0.675743402522,3.0365763323741444
"CSc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)sc2c1
",4.711,0.509970534578,2.727901266553477
"COc1cc(F)cc(C[NH2+][C@@H]2CC[C@@H](C)C2)c1
",2.0863,0.8572231396690001,4.073161396067781
"CC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)ccc1F
",3.9707,0.865695267307,3.091100070740584
"CCOc1ccccc1N1CCN(CC(=O)N2CCSc3ccccc32)CC1
",3.3462,0.7590086769359999,2.2208741487902426
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.8482,0.738133281337,3.3555901878067704
"CCCOC(=O)c1cccc(C#Cc2ccccc2)c1N
",3.2354,0.524494873376,2.2242459281244766
"c1cnn(-c2cc(CNc3nc(-c4ccncc4)nc4c3CCC4)ccn2)c1
",3.2201,0.572703011587,2.6004317204868386
"CC[C@@H]1CO[C@H](C)CN1c1nc(Cl)ncc1Cl
",2.7871,0.773732010263,3.6030203977044417
"CC[C@@](C)(NS(=O)(=O)Cc1ccccc1)C(=O)[O-]
",0.0246,0.811827282287,3.0622656122958887
"C[C@@H]1CCC[C@H](OCC(=O)Nc2c(F)cccc2Br)C1
",4.122,0.8583720893019999,2.9475655546736075
"COCC[NH+](C)[C@H](C)C(=O)N1CCC(C)CC1
",-0.2055,0.749057764753,4.121464907773467
"Cc1ccc([C@@H](C)[NH2+][C@@H](C)CCN2CCOCC2)cc1F
",1.86932,0.873469945692,3.7394255924168913
"CC(=O)Nc1nc(SCC(=O)N2C[C@H](C)O[C@H](C)C2)[nH]c(=O)c1NC(=O)c1ccccc1
",1.7085,0.445734521008,3.353658414877267
"C[C@H]1[NH2+]CC[C@H]1c1nc([C@@H]2CCCc3ccccc32)no1
",1.977,0.922043688652,4.3155477771592246
"Cc1nc(C[C@@H]2C[C@@H](C(C)(C)C)CC[C@@H]2[NH3+])sc1C
",3.37534,0.869717290692,4.332528388530655
"O=C(c1cnc([C@H]2CCCO2)s1)N1CCC[C@H]2CCC[C@@H]21
",3.3993,0.8240495474449999,3.5839371071840382
"CC(=O)c1cccc(OCCC[NH+]2CCOCC2)c1
",0.5732,0.614688612006,3.430093698769272
"COc1ccccc1[C@H](NC(=O)CC1CCCC1)c1nccn1C
",3.2146,0.872608326255,2.65444423611339
"Cc1ccc([C@H]2Nc3c(ccc([N+](=O)[O-])c3C)[C@H]3C=CC[C@H]32)s1
",5.09964,0.455468421943,3.800566743214918
"CC(=O)Nc1cccc(N/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)c1
",3.5026,0.808619273583,2.2433253798746198
"CCC(=O)c1ccc(OC(=O)Cn2nnc(-c3ccccc3)n2)cc1
",2.5384,0.389770053715,2.11494931309972
"Cc1nn(C[C@@H](O)COc2cccc3ccccc23)c(=O)c(C(N)=O)c1C
",1.55214,0.693629607783,2.7489878019881497
"Cc1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)no1
",3.03752,0.892675135718,2.468389129347248
"Cc1nnc(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)o1
",1.7604,0.778146773178,2.7313485166448785
"CN(C(=O)c1cc2cccc(F)c2o1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",2.6096,0.8594534779970001,3.4432263454428167
"CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1CC
",2.6505,0.816520778563,3.4160103392275762
"C/C(Br)=C\CCCBr
",3.4602,0.513398640155,3.4765303083368977
"CC[C@@H](CCO)CNC(=O)Cc1cccc(C)c1
",2.06232,0.780327196331,2.4602824969112738
"CCCC(=O)N1CCCC[C@H]1C(=O)N[C@H]1CCCN(c2ccccc2)C1=O
",2.4794,0.863715823497,2.881796949891422
"CCOC(=O)[C@H](O)[C@]1(C[NH3+])CCc2ccccc21
",0.0365,0.7615282199269999,3.9517614709883695
"C[C@H]1Cc2ccccc2N1C(=O)c1cnn2cc(Br)cnc12
",3.0832,0.664431024345,2.9228330215127087
"Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2cccs2)cc1
",3.78322,0.43253879044,2.10156705312456
"Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
",4.15342,0.468832857324,1.9720919601585416
"COc1ccc(-c2n[nH]cc2CN2CCc3ccccc3[C@@H]2CO)cc1
",3.177,0.731980530583,3.057509078601643
"CCC[C@H]([NH2+]C[C@@H]1CN2CCCC[C@@H]2CO1)c1cccc([N+](=O)[O-])c1
",2.2527,0.607250431281,4.229990070323051
"C[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H]2CN2CCOCC2)C1
",2.1359,0.802188667086,3.1886174797992606
"CN(C[C@@H]1CCCCO1)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.5196,0.861514362949,3.575267345512652
"CCC([NH3+])(CC)c1ncc(-c2cnccn2)[nH]1
",1.1239,0.839144967516,3.6113511972251695
"COc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2F)c1
",3.2658,0.708455039997,2.629617702638024
"Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)[C@H]3[C@@H]4C[C@@H]5OC(=O)[C@@H]3[C@@H]5C4)cc2)c1
",3.69184,0.740470651151,4.2003584968178815
"O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
",4.2646,0.635071644646,1.9087739784895523
"COc1ncccc1NC(=O)[C@@H]1CN(C/C=C/c2ccccc2)CCN1
",2.0159,0.836701041732,2.8887663660510348
"CC[NH+](CCCC[NH3+])Cc1ccccn1
",-0.4915,0.6077888026280001,4.888045134267104
"CC[C@H](CNC(=O)c1cc(C#N)cn1C)Oc1ccccc1Cl
",3.13758,0.871956895791,2.947146209277808
"CCCn1ccc(NCc2cccc(OC)c2OC)n1
",2.9224,0.836386122525,2.1542242974157286
"Cc1cscc1C[NH2+][C@H](C)c1ccc(C)c([N+](=O)[O-])c1
",3.09774,0.670950296562,3.920194530646461
"Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCn3cc[nH+]c3)nc21
",-0.9323,0.552230725038,3.8070413127398615
"O=C(NCCc1cccs1)C(=O)Nc1cccc(OC(F)F)c1
",2.6469,0.7918372893889999,2.131167938654308
"CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N(C)C)C(=O)N(C)C1=S
",1.2595,0.271817970002,2.7297778589350727
"COC[C@@](C)(O)CNC(=O)C1CCCC1
",0.6902,0.721598898223,2.7083900358771213
"CC/[NH+]=C(/NC[C@@H](C)c1ccc(C)cc1)NC1CCC(O)CC1
",1.03772,0.4912541494080001,3.5288785835381637
"Cc1ccc(C)c(CS(=O)(=O)Cc2cc(=O)n3cccc(C)c3n2)c1
",2.73476,0.717077125031,2.4586171224642666
"CC1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1
",2.1586,0.931722845239,3.1446956857178066
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2cccc(-n3cnnn3)c2)C1
",-0.5797,0.6342920824530001,4.324707927852563
"Cc1ccc(-c2noc(COc3ccccc3C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1
",4.67414,0.33620160205,2.3755258270580133
"CCC(CC)C(=O)Nc1sc2c(c1C#N)CCCCCC2
",4.65348,0.840676357828,2.3658530076551165
"C[C@H]1CC[C@@H](C(N)=O)C[NH+]1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",0.1645,0.782208253231,4.680646361886695
"Cc1ncccc1-c1nnc(C[NH2+]C(C)(C)C)s1
",1.77042,0.924665884235,3.4477569644534536
"Cc1cc(OC[C@@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1Cl
",1.51752,0.719082001043,3.7311960144186056
"CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc(F)c1
",3.9134,0.816744551992,2.4883560984357853
"C[C@H](Nc1nccc(Oc2ccc(F)cc2)n1)c1cccc(S(N)(=O)=O)c1
",3.2285,0.6608251060329999,2.6888502878181075
"COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)cs2)c(OC)c1
",2.2679,0.844833912969,2.14272227144564
"COc1ccccc1S(=O)(=O)Cc1nnnn1C1CC1
",0.9905,0.8285953178550001,2.3301534327540754
"CCC/C(=N/NC(=O)C(C)(C)O)c1ccccc1
",2.0779,0.6214159271890001,2.3146493349401105
"OC[C@@H]1CCC[NH+]1Cc1ncc(-c2cccs2)o1
",0.9427,0.877644626424,4.6926956538621
"CC[C@@H]([NH2+][C@H](C)CC(=O)Nc1ccc(F)cc1)c1c(C)noc1C
",2.86234,0.8115667507690001,3.8071230727626983
"CCC(=O)N1CCC([NH2+][C@@H](CO)c2ccc(CC)cc2)CC1
",1.2468,0.840642515603,3.6262333759969336
"C[C@H](CNc1nccnc1C#N)Oc1ccc(F)cc1
",2.36678,0.905038827544,2.7950002428290155
"COc1ccc2cc(C(=O)NNc3ccc(F)cc3)c(C)nc2c1
",3.44782,0.7060802092630001,2.0299597270669416
"C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)c1ccc(C(=O)[O-])o1
",3.7433,0.7759277426360001,3.3104675842595146
"O=C(NCc1ccc(F)cc1)c1nc(-c2cccc(F)c2)n2c1CCCCC2
",4.4847,0.692608398719,2.2124143822695004
"CCCn1ccc(C(=O)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)n1
",3.71546,0.715321021849,2.2265886043214067
"Cc1ccc(/C=C/C(=O)N2CCN(Cc3cccnc3)CC2)cc1Cl
",3.4010199999999995,0.772857102376,2.0946473900227964
"C[C@@H]1C[NH+](C)[C@H](C)C[C@@H]1[NH2+]C[C@H](O)c1ccc(Cl)c(F)c1
",0.3875,0.754971002507,5.5066352302751085
"CC(=O)Nc1c(C)cc(NCc2[nH]cc[nH+]2)cc1C
",2.01614,0.789619489798,3.478388275890265
"CCC[C@H](C)[NH2+]C1CCN([C@H](C)c2ccncc2)CC1
",2.359,0.8657216579070001,4.034896642007326
"CCOc1ccc(CN2CCOC[C@@H]2CC)cc1OC
",2.7047,0.797274390149,2.48098404849703
"CC[C@H](C)N(C)C(=O)CN1C(=O)NC(C)(C)C1=O
",0.5737,0.7610430524680001,2.9063994333661234
"O=C(CCc1ncc(-c2ccccc2F)o1)Nn1cnc2ccccc21
",3.5333,0.583547174779,2.40559973237864
"C[C@H]1CN(Cc2c(Cl)nc3sccn23)[C@H](c2ccccc2)CO1
",4.0112,0.691136009505,3.42532878926765
"CCn1c(=O)c2sccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O
",2.0881,0.641783668505,2.3030910279251984
"C[NH2+][C@@H](C)[C@@H]1CCCC1(C)C
",1.3944,0.6286448285899999,4.764798996678301
"CCc1ccc(N2C[C@@H](C(=O)Nc3cc4c(cc3Br)OCCO4)CC2=O)cc1
",3.7743,0.7552252243340001,2.7056333078897143
"CCOC1CCN(/C(NC[C@@H](C)N2CCc3sccc3C2)=[NH+]\C)CC1
",0.6516,0.604729153936,3.8137254609421554
"Cc1ccc(C[NH2+]C[C@H]2C=C[C@H]([NH3+])C2)s1
",0.30652,0.707470500667,5.4479360725660255
"CCCCCO[C@@H]1CC2(CC[C@H]1[NH3+])OCCO2
",1.0993,0.746500747624,4.517367057254017
"C[C@@H](NC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
",4.4711,0.644744007241,2.848845582546065
"Fc1ccc(OCCOc2ccccc2Br)cc1
",4.046,0.747601643227,1.5878947159327428
"COCCCNC(=O)C1=CC2=c3ccccc3=[NH+][C@@H]2C(c2ccc(OC)cc2)=N1
",-0.5322,0.64957060336,3.841215245187838
"CC(=O)Nc1cccc(OC(=O)c2cnn(-c3ccccc3)c2)c1
",3.0499,0.585146975418,1.9555170849264731
"CCOc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CC[NH+](C)C)cc1
",1.89,0.632302944873,3.3927282599328965
"Cc1ccc(-n2nnnc2SCCC(=O)Nc2c(Cl)cccc2Cl)cc1
",4.39842,0.586403189431,2.1624504873846586
"O=C(Nn1cnc2ccccc21)C1CC=CC1
",2.0726,0.801727872992,2.5522635049174784
"Cc1oc(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C(C)C)cc1S(N)(=O)=O
",-0.09438,0.814701740069,5.320186245263062
"Cc1cc(NC(=O)C[NH2+][C@@H](C)C(C)(C)C)on1
",0.91952,0.834000933644,4.071323498913761
"CCN(CC(C)(C)O)C(=O)[C@H]1C[C@@H]1c1ccc(C)s1
",2.77942,0.895996890512,3.566008689878438
"CCN(CC(=O)Nc1ccc(OC)cc1OC)c1ccccc1
",3.1688,0.8405692522329999,1.8036914889501643
"CN(Cc1ccsc1)C(=O)C[NH2+][C@@H]1CCc2ncnn2C1
",-0.1236,0.863219306485,4.25001756146502
"CCCn1c(C)nn(C[NH+]2CCC[C@H](C(=O)NCC)C2)c1=S
",0.5210100000000001,0.764518640483,4.553700579989013
"COC(=O)[C@H]1CN(S(=O)(=O)[C@@H](C)C#N)C[C@H]1C
",-0.03082,0.6843722621780001,3.827593702700252
"Cc1cc(-c2nc(-c3cnccn3)no2)c(C)n1C1CC1
",2.9468400000000003,0.731048303617,2.605204389662939
"O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc(Cl)cc1F
",4.2679,0.401971181519,2.4667005567492506
"C[N+]1=CCN[C@@H]1c1cccc([C@@H]2C=CN=[NH+]2)c1
",0.1027,0.711329778963,5.472294472990859
"O=C(CCl)Nc1nc(-c2ccco2)cs1
",2.5804,0.840007675655,2.2482053907180486
"CN(Cc1cccc(Cl)c1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
",2.9239,0.579428108136,2.1194342442133816
"CC(C)NC(=[NH2+])[C@@H]1CN(C)CCO1
",-1.5274,0.430502805252,3.9770404033457663
"Cc1ccccc1-c1nnc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)o1
",4.78604,0.5839546628260001,2.418989447314029
"CC(=O)Nc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1
",3.883,0.6663180063,1.7782540586881197
"Cc1cc(F)ccc1CCNCc1cnco1
",2.4544200000000003,0.807074787415,2.3575165033476218
"O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(CCn2cccn2)CC1
",1.7338,0.771028675056,2.716249077120482
"COc1ccc(S(=O)(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1OC
",3.5424,0.647540870946,2.2456035062011246
"O=S(=O)(c1ccccc1O)N1CCCC1
",1.1767,0.83518255131,1.8799166352874348
"N#Cc1cccc(C(=O)/C=C/c2nc3c(s2)CCC3)c1
",3.3995800000000003,0.626586904413,2.6000237529511185
"Cc1cc(C)nc(NC(=O)[C@@H]2CSc3nccc(=O)n3C2)n1
",1.01074,0.843200991503,3.3307810186768347
"COc1ccccc1COC1CCN(C(=O)NC[C@H]2CCO[C@H]2C(C)C)CC1
",3.4469,0.7583577711920001,3.341961012736041
"C[C@@H]1C(=O)N(C[C@H](O)COCc2ccccc2)C(=O)[C@H]1C
",1.2051,0.809686115495,3.1900497622708865
"C[NH+](Cc1ccc(Cl)cc1)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
",2.1791,0.542550129356,3.5720919018955684
"CCc1noc(C[NH+]2CCSC(C)(C)C2)n1
",0.5423,0.856553405511,4.848586930883075
"COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1
",3.6734,0.587792457726,2.4991177053310083
"CC(C)[C@@H](C)[NH2+][C@H](C)C(=O)Nc1ncc(Cl)cc1Cl
",2.3233,0.878083324276,4.002411603905589
"O=C(NCc1cccc(CN2CCCC2=O)c1)[C@H]1C[C@H]2CC[C@@H]1O2
",1.9927,0.903861545889,4.0430804633526645
"CCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
",2.8121,0.838710446145,2.2424714199881968
"CCCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@@H](C)CC
",2.6434,0.72721834692,3.6979980333595432
"O=C(c1cccnc1)c1cccc(I)c1
",2.9172,0.6251113118339999,1.9217903638844172
"COC(=O)c1occc1CSc1cc(OC)ccc1N
",2.9493,0.513957846705,2.4041611250617674
"Cc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCc2ccccc2)cc1
",4.68082,0.471040832732,2.7784190960745634
"CC[C@@H](Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C1CCOCC1
",2.12,0.573303601139,2.9877449658184685
"O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)NN1CCOCC1
",0.3383,0.863439850923,2.764216572336885
"O=C(CCCn1ccnn1)N[C@H]1C[C@@H]2CCCc3cccc1c32
",2.7394,0.918742377186,3.441342279508752
"O=C(CS[C@@H]1N=C(c2cccc(Cl)c2)N=C2CC(=O)NN21)NCCC1[NH+]=c2ccccc2=[NH+]1
",-2.801,0.356972342699,4.814691231702094
"COc1ccc(S(=O)(=O)N2CCCc3ccccc32)c(Cl)c1Cl
",4.1435,0.782301410219,2.205913571050756
"Cc1cnc([C@H](NC(=O)N2C[C@@H](C)C[C@@H]2c2cccc(F)c2)C2CC2)s1
",4.83442,0.797410586522,3.7202657682886793
"Cc1ccn2/c(=N/C(=O)[C@H]3CCC[NH+](Cc4cccc(F)c4)C3)[nH]nc2c1
",1.03232,0.735288538258,4.602999770148086
"O=C(NC[C@H]1Cc2cc(F)ccc2O1)c1ccccc1F
",2.6983,0.939006736503,2.4002236144284503
"Cc1ccc(CN2CCN(/N=C\c3ccccc3F)CC2)c(C)c1
",3.59424,0.780104573007,2.217195345796039
"O=C(NCc1ncccc1F)c1ncccc1C(F)(F)F
",2.5645,0.8843280797349999,2.3677343366125427
"COC[C@H](O)CC[C@H]1COc2ccccc21
",1.9501,0.831871244356,3.095768205963516
"Cc1ccc2oc(C(=O)NCc3ccc(N4CCOCC4)cc3)c(C)c2c1
",3.81624,0.741169962245,2.097107618642756
"CC[NH2+][C@@H]([C@H]1CCC[C@H](C)C1)[C@@H]1CSCCS1
",2.6132,0.84588154968,5.096806525049926
"CC1CC[NH+](c2ccc(NC(=O)N[C@@H]3CCC(=O)N(C)C3)cc2)CC1
",1.3752,0.783028227388,3.9905129203137686
"CC(C)[C@H](CNC(=O)N1CCCSCC1)c1ccccc1
",3.5747,0.8994461278939999,2.7590628451976813
"Cc1nc(N2CC[C@](O)(C(F)(F)F)C2)nc(C)c1CC(C)C
",2.79544,0.925407961117,3.373232263649882
"Cc1nn(C(C)C)c(C)c1NC(=O)NCC(C)(C)C[C@@H](C)O
",2.9994400000000003,0.747629104615,3.1628993026000423
"CC[C@H](Cc1ccc(C)cc1)NC(=O)c1ccnc(-n2cncn2)c1
",2.72182,0.747974135518,2.7154812301729248
"N#C[C@H](C(=O)c1ccc(N2CCCCC2=O)cc1)c1nc2ccccc2[nH]1
",3.5698800000000004,0.704469336374,2.793692346366848
"CC[C@@H](C)N(C)c1cccc(Cl)c1CO
",3.067,0.8447112186579999,2.7752842666463544
"C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3Cl)nnc12
",3.2921,0.34669336917300003,2.3788556069779045
"O=C(N[C@H](CO)c1ccccc1F)[C@@H]1C[C@@H]1c1c(F)cccc1Cl
",3.5715,0.8437385650329999,3.2605716668390685
"CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(CCO)CC1
",-1.855,0.6873307782179999,3.5055824455345483
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCCO2
",2.9187,0.765317384403,2.7055087050437336
"CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccc(Cl)cc12
",4.2169,0.347078872864,4.116932493615551
"Cc1cc(N2CCC[C@@H]2c2cncc(-n3ccnc3)n2)ncn1
",2.10222,0.740596953683,3.3573713506805216
"CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1F
",2.2663,0.864024601024,2.6063455795975092
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1nc(Cl)ccc1Cl
",4.4059,0.7320537995909999,2.1433442832799585
"CC[NH+]1CCC[C@@H]1CNC(=O)C1(C#N)CCCC1
",0.25378,0.769553449795,4.842632185920497
"Cc1ccc(C)c(-c2cn3nc([C@@H]4CCCO4)sc3n2)c1
",3.92614,0.695451004541,3.102039755664264
"C[C@@H]1[NH2+][C@H](C)CC[C@@H]1NC(=O)c1ccccc1O
",0.6248,0.73257111419,4.005864952446016
"c1c[nH+]c(N2CCCC2)c(NCc2c[nH+]cn2C2CC2)c1
",1.6635,0.915604300702,4.344718062119515
"Cc1cc(C)nc(Nc2nc(C(=O)Nc3ccc4c(c3)OCO4)cs2)n1
",3.27454,0.715875254525,2.3442134894636606
"COc1ccnc(NCCO[C@@H]2CCCC[C@@H]2C)n1
",2.4924,0.7999934694230001,3.1048996318776174
"CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCC(C)CC3)nnc12
",2.9528,0.652733066348,2.6923201055195283
"CC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1
",1.83,0.848427279463,2.0931868735655503
"CCn1nc(CC(C)C)cc1C(=O)N1CCN(c2ccccc2C)C[C@@H]1C
",3.76082,0.783131816018,2.8884794942958396
"COCCN(CC(F)F)C(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C
",1.699,0.776337680384,3.291733470575748
"C/C(=N/O)C(C)(C)Nc1cccc(Br)c1
",3.4897,0.490685757525,2.581818888034686
"COc1ccc(Cl)cc1NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
",3.1616,0.739895317985,4.532590670201733
"CN1C[C@@H](C(=O)N2CCC[C@@H]2Cc2cccc(F)c2)CC1=O
",1.8375,0.8604625588860001,2.9686785932502104
"Clc1cccc([C@H]2CC(c3ccc(I)cc3)=Nc3ncnn32)c1
",4.65,0.526715208961,2.9575971492892883
"C[C@H](OCCCNC(=O)c1ccc(F)c(F)c1)c1ccccc1
",3.8625,0.7618733791560001,2.321010417857689
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1Oc1cccc(Cl)c1
",3.83402,0.8824206403579999,3.3225190061709355
"CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]2[C@]1(O)C(C)C
",2.9735,0.490245533059,4.45466669876579
"CS(=O)(=O)Cc1cccc(C(=O)NC[C@@H]2CCOC2)c1
",0.9975,0.892165676056,2.5635372729042043
"CC[C@H](C)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2F)on1
",3.0554,0.8286882959370001,2.891998887849237
"CC(C)[NH2+][C@@H](CSc1cccc(F)c1)C(=O)[O-]
",0.0081,0.7512104832100001,4.090317144398711
"CCCNc1nc(CCC)cc(=O)[nH]1
",1.5443,0.7559341831919999,2.6468912365797106
"CCOc1ccc(-n2ncc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c2C)nn1
",1.61882,0.844583384907,3.2468525339203502
"O=C([O-])C[NH+]1CCC[C@@H]1c1ccccc1Cl
",-0.1903,0.8208389791769999,4.764331751114018
"CCCn1c(C)cc(C(=O)CN2CCC(NC(=O)c3ccsc3)CC2)c1C
",3.65354,0.718387659677,2.37660713592709
"Cc1ccc(C)c(OCCC(=O)N(C)CCC[NH3+])c1
",1.16274,0.8142282947849999,2.6953146239978896
"CCC[C@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)c1cccs1
",3.967,0.6945814327590001,2.818545829660508
"CCCc1ccc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc1
",1.98696,0.92529284167,3.2654235422053124
"CCC(CC)(Nc1cc(C)ccc1[N+](=O)[O-])C(=O)[O-]
",1.62382,0.627920716798,2.9450261742937482
"CSc1ccc(NC(=O)NC[C@@H](C)CC2(C)OCCO2)cc1F
",3.4583,0.760843799849,3.243025536200884
"CN(Cc1cnc(Cl)nc1Cl)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",3.8623,0.5597310236159999,3.0532472935213413
"O=C(COCc1ccccc1)NCC1(O)CCOCC1
",0.8609,0.822898656484,2.2112476256301647
"C[NH+](C)CC1CC[NH+](CCO)CC1
",-2.5819,0.468668161263,5.956966673085749
"Cc1cc(=O)oc2cc(OCCl)ccc12
",2.67652,0.5793184301650001,2.2319221297929275
"Cc1cccc(OCCCC(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)c1
",1.43202,0.842382960264,4.760645973795022
"O=C(C[S@](=O)Cc1ccccc1)N1CCc2sccc2C1
",2.5817,0.866349502224,2.8884435387664102
"O=Cc1cc(F)c(Cl)cc1F
",2.4307,0.474476815908,2.2971605484988213
"Cc1cc(Cl)c(N)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1O
",1.81242,0.74621122019,3.079037532695585
"CO/C(=C(\C#N)c1ccccc1)c1ccccc1
",3.72488,0.448044820633,2.1034988579445777
"Cc1cc(Cn2c(=S)[nH]c3cc(F)ccc32)cc(C)c1F
",4.6422300000000005,0.65360038053,2.4111038326337617
"O=C(CN1CC(=O)Oc2ccccc21)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
",2.1222,0.427525431389,2.4609972213206337
"CCC(CC)S(=O)(=O)/N=C(\[O-])[C@@H](NC(C)=O)C1CCCC1
",0.9585,0.566300153442,3.830820592450429
"O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCCCC[C@@H]1c1ccncc1
",4.4681,0.791372880158,3.0886672831786885
"COc1ccc(-n2cnnc2SCC(=O)NC2(C)Cc3ccccc3C2)cc1
",3.0417,0.643706004622,2.5437989976541164
"Cc1cc(C(=O)N[C@H](C)C(=O)NC(C)(C)C)c(C)n1Cc1ccco1
",2.77924,0.8695725413750001,2.740178187693017
"COC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C
",2.9929,0.747946085256,2.2558024634186324
"CN(C)C(=O)N1CCCC[C@H]1[C@H]1CCC[NH2+]1
",0.2483,0.7003444812980001,4.441399443421711
"COCc1c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)sc2cccc(F)c12
",4.8854,0.442570162157,2.530063703602398
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3nnc4n3CCC4)C2)cc1
",1.7013200000000002,0.899050628691,2.6699272576094515
"NC1=Nc2nc3ccccc3n2[C@H](c2cnc(-c3cccs3)s2)N1
",3.3176,0.569467528796,3.622576611637438
"COc1ccccc1N1CCN(C(=O)CCn2ncc3c(Cl)cccc32)CC1
",3.4372,0.646493573683,2.166752843807961
"C=C(C)CO/N=C/c1cc(OC)ccc1OC
",2.6304,0.430681210374,2.3745454689109344
"Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)c(=O)[nH]1
",1.79902,0.776483365519,2.3097159967500573
"CN(C(=O)N1CCCC1)C1CCC([NH3+])CC1
",0.6871,0.714749610372,3.1223392445791016
"CCOc1ccc2nc(C[C@H]3CCC[NH2+]3)sc2c1
",1.9633,0.920644782298,3.8676180614976303
"CC(=O)N[C@]1(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N(C(C)C)c2ccccc21
",3.0044,0.712288199706,2.9744709122879445
"O=C([O-])c1cn(Cc2ccc(N3CCCC3=O)cc2)c2cc(F)c(F)cc2c1=O
",1.8183,0.677158148162,2.659500818957124
"Cc1c(C)c(C)c(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(C)c1C
",3.9969,0.8463991451459999,2.8132437691742265
"O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
",4.2276,0.4000228091300001,2.3905685264200294
"O=C1/C(=C\c2ccc(Br)cc2)Oc2cc(O)ccc21
",3.7709,0.790403173306,2.174018174293749
"COc1cc([C@@H]2CC(C)=Nc3c(-c4ccccc4)c(C)nn32)cc(OC)c1OC
",4.96982,0.590134355744,3.0527509192698536
"CCN[C@H](c1cccnc1C)c1[nH+]ccn1C
",1.2415200000000002,0.870335566496,4.1882408066060695
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)NCc2ccc([N+](=O)[O-])cc2)C1
",1.7498,0.620605897589,3.027999995839621
"Cc1c(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cnn1-c1ccccc1
",4.94062,0.246005815081,2.494239177195386
"O=C(C[C@@H](O)c1ccccc1)N[C@@H]1CCSc2c(F)cccc21
",3.6025,0.8771407906219999,3.052910461326933
"C[C@@H]1CN(c2cc3c(cc2Br)[C@H](O)C(=O)N3)C[C@@H](C)S1
",2.7648,0.8071308809409999,4.078729209957428
"O=c1c(Cl)c(NCc2ccccc2CN2CCOCC2)cnn1-c1nc2ccccc2[nH]1
",3.2065,0.46165592182,2.5394581417412727
"CC[C@@H](C(=O)Nc1cc(C)on1)N1CCc2c([nH+]cn2C)C1
",0.91102,0.924290092114,4.1234509938629405
"C[C@@H](NC(=O)CC1CCCCC1)C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.9335,0.749391591926,3.3648908228314136
"CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCOCC2)CC1
",2.8537,0.709627380002,2.62108036142733
"C[C@H](C[NH+]1CCCCC1)NC(=O)N1CCC(c2ccc(O)cc2)CC1
",1.7385,0.783684496312,3.791044691711386
"O=C(Nc1nc2ccc(F)cn2n1)c1ccn(-c2cccc(F)c2)n1
",2.4455,0.6211764569520001,2.5382877746381802
"CCn1c(SCc2cccnc2)nc2c(c1=O)SCC2
",2.5987,0.6399536928499999,2.610253195921942
"O=C1CCCC2=C1[C@@H](c1ccncc1)c1c(ccc3ncccc13)N2
",4.1943,0.699124728858,2.9707484858901805
"Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccco1
",5.11142,0.626498588658,1.9600536985088155
"CC[C@@H](OC(=O)Cc1c(C)nc(C)[nH]c1=O)c1cccc([N+](=O)[O-])c1
",2.53194,0.487709445131,3.118197972254372
"COc1cccc([C@@H]2CN(Cc3cccc(Br)c3O)CCO2)c1
",3.7368,0.855166056762,2.661699487249836
"O=C(Nc1ccc(OCc2cc(Cl)c3c(c2)OCCO3)cc1)C1CC1
",4.0387,0.843301893731,2.054999313099719
"O=C(NCCOc1cccc(Cl)c1)c1ccc2[nH]cnc2c1
",3.0251,0.7034189897319999,2.070513020648296
"CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2C1
",3.7596,0.723036143258,2.1984418192488366
"Cc1ccccc1SCC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1
",0.89792,0.655739214364,3.665419400827454
"O=C([O-])[C@H]1CC[C@H](CNS(=O)(=O)C[C@H]2CCCO2)O1
",-1.6177,0.668929101264,4.072646377090375
"C[C@@H]([NH2+]Cc1ccc(-n2cccn2)cc1)c1ccc(N2CCCC2=O)cc1
",2.8237,0.729024938018,3.371534972387371
"Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc4nsnc4c2)CC3)no1
",2.89502,0.531244188412,2.727410525916829
"CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
",1.60938,0.8735540679770001,2.0052107921556988
"CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CC2CCCC2)c1
",1.2782,0.7885906600229999,2.0807929438501582
"COc1cccc2c1OC[C@H](NC(=O)c1ccc(OCC(F)F)nc1)C2
",2.4676,0.852237151624,2.9971531425036013
"COc1ccc(CC(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1
",3.7136,0.665662984355,2.1289557320677925
"COc1c(Cl)cccc1NC(=O)NCC(=O)OC1CCCCC1
",3.346,0.790887390758,2.193891015577384
"N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl
",2.64697,0.8528078068580001,3.6022751186984867
"Cc1nc(-c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cs1
",4.28682,0.796814292837,2.8830690209321763
"C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(Cl)c1
",3.619,0.823727382106,2.498944304083624
"CSC1(CNC(=O)N2CCC[C@H](C(C)(C)C)CC2)CCOCC1
",3.7564,0.8241636227789999,3.43540919004704
"O=C(Nc1c(F)cccc1F)N(C[C@@H]1CCCO1)C1CCCC1
",3.9203,0.881410201937,2.7415078788582274
"CCOc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCN2C=O
",2.73758,0.56364898043,2.4918317763659488
"COc1ccc(N/C=C2/C(=O)NN=C2c2ccccc2)cc1
",2.5251,0.850175929258,2.2393733571867567
"O=C(OC[C@@H]1CC=CCC1)c1ncccc1OCC(F)(F)F
",3.5358,0.601420894674,3.088926676245073
"COc1cccc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c1OC
",1.5127,0.595069019761,3.1569265612386204
"Cc1ccc(/C=N\n2cnc3sc(C)c(-c4ccccc4)c3c2=O)o1
",4.21704,0.499696172646,2.561697390022797
"CCN(CC)C(=O)C1CC[NH+](Cc2ccccc2N2C[C@H](C)O[C@H](C)C2)CC1
",1.9635,0.8140158758499999,4.143172319941495
"C[C@@H]([C@H](C)S(C)(=O)=O)N(C)Cc1cnc(C(C)(C)C)s1
",2.694,0.833744453179,3.714968754415043
"N#Cc1csc(C(=O)OCc2ccnc(Cl)c2)c1
",3.02518,0.632416180869,2.5594697246344484
"Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1cccc(C#N)c1
",2.8884,0.796128971932,2.11445689228524
"COc1cccc(C(=O)N[C@@H](C)c2ccc(OC(F)F)cc2)n1
",3.1826,0.874292083699,2.52985342081627
"CC(C)c1nnnn1CC(=O)N[C@@H]1CCCC[C@@H]1C
",1.4914,0.903605453518,3.053690854994123
"Cc1nnc(NC(=O)c2coc(NC(=O)c3cccs3)n2)s1
",2.40062,0.757560218559,2.5476222582856582
"C[C@@H](NC(=O)c1cc(C(=O)[O-])n(C)n1)c1ccccc1
",0.2746,0.885871461733,2.865089915261846
"COCCNC(=O)c1ccc(CSC)cc1
",1.9258,0.775362483134,1.7553177061175642
"O=C(c1ccc(Br)cc1)c1cccc(C[NH+]2CCCC2)c1
",2.8588,0.839592160269,3.2134892698647035
"CC[C@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1Oc1ccccc1
",2.4436,0.7010441029889999,2.507608592810288
"O=c1cc(CO)oc([C@@H](Nc2ccccn2)c2ccc(Cl)cc2)c1O
",3.0876,0.6403694759,3.076397644040746
"Cc1csc(C(C)(C)NC(=O)[C@H](C)CCc2ccccc2F)n1
",4.21082,0.8254606002570001,3.0262450416953905
"Cc1ccccc1C[C@@H]1COCC[C@H]1O
",1.93492,0.805542915735,2.9743464482368664
"Cc1ncsc1CN1CCC[C@H]1c1nc(-c2ccccc2)no1
",3.83862,0.7060817743119999,2.8462589072416087
"Cc1csc(C[S@](=O)Cc2coc(-c3ccc(F)c(F)c3)n2)n1
",3.83362,0.676801487369,3.3404260391594636
"Cc1nnc2ccc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)nn12
",1.22182,0.67235479481,2.43266766224288
"C[C@H]1C[C@@H]1c1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1
",3.2692,0.586961213235,2.9182416262676742
"C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccccc12
",1.6433,0.5903049285899999,3.723038661526356
"CCOC(=O)c1cccc(Nc2c(-c3ccc(C(=O)[O-])cc3)nc3cnccn23)c1
",2.6801,0.492818140533,2.6464518502694965
"Cc1ccc(CC(=O)N2CCN(C(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)CC2)cc1
",0.45692,0.8223375290430001,3.616264500761602
"COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1Cc1ccccc1
",3.8308,0.507464183497,2.6301130094962217
"CCOc1ccccc1C(=O)NC[C@@](C)(O)COC
",1.2125,0.788453667968,2.5106564523136967
"C[C@H](c1nc(N)nc(N(C)C)n1)N(C)Cc1[nH+]ccn1Cc1ccccc1
",1.3767,0.685631806032,3.857123162312035
"Cc1cc(C)c(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(C)c1
",3.096,0.7838017768690001,2.709758028414333
"CC(C)[C@H](CCO)NC(=O)NCC(C)(C)[NH+]1C[C@@H](C)C[C@H](C)C1
",1.032,0.571751650287,4.7560490673976705
"CCc1ccc(CN2CCc3[nH]c[nH+]c3[C@@H]2c2cccn2-c2ncccn2)o1
",2.7126,0.579098680054,4.076880773135311
"CC1(C)C[C@@H]([NH2+]Cc2nc[nH]n2)C(C)(C)O1
",0.2142,0.7918371873450001,5.21227287493902
"COc1ccc(O[C@H]2C(=O)N(Cc3cccc(N4CCCC4=O)c3)[C@H]2c2ccc(C)o2)cc1
",4.2545199999999985,0.486932716926,3.266126831285264
"C[C@H]1CN(C(C)(C)CNC(=O)NC2CC[NH+](C)CC2)C[C@H](C)O1
",-0.1495,0.69450230928,4.433334037750509
"O[C@H](c1cnccn1)c1cc(C(F)(F)F)ccc1F
",2.7162,0.8508435364139999,2.8641620736154754
"Cc1ccc(NC(=O)c2ccn(C)c(=O)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
",3.40022,0.633632350658,2.134399536905841
"C=CCN(CC=C)c1nncc(-c2ccc(Cl)cc2)n1
",3.3704,0.7490535862819999,2.705619439116134
"CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(Cl)cc3)[NH2+]2)c1O
",4.6492,0.5633479243739999,3.730704956896174
"COc1cc(C(=O)N(CCC(F)(F)F)CC2CC2)ccc1C
",3.80822,0.774330057949,2.2221765514501204
"CCC[NH+]1CCCN(c2cccc(C(=O)NC)n2)CC1
",-0.0538,0.835142643504,4.042657732707558
"C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)N1CCc2ccccc2C1
",3.4265,0.652852951993,2.710456252690712
"Cc1ccccc1Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
",3.04642,0.550887749138,2.1936836433098144
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccccc3)CC2)c(C)c1
",2.63584,0.64314662524,2.2846443494802724
"Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccco2)[NH+](C)C)ccc1N(C)C
",0.5945199999999999,0.6724795407790001,3.614949895160918
"CCOC(=O)[C@@H](CC)c1nc2c(C)cccc2s1
",3.66142,0.769016641857,2.799477266142043
"COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2c(C)nn(C)c2Cl)CC1
",2.25932,0.613538440498,3.450625556749252
"CCCNC(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCc3ccccc32)cc1
",2.5686,0.7102765762729999,2.42937069109904
"Cc1noc(C)c1CCCNC(=O)Nc1ccccc1S(C)(=O)=O
",2.44924,0.778227319742,2.2231397969970117
"O=C1CSc2ccc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cc2N1
",2.8003,0.661421048625,2.5600207110598685
"C[C@H](O)CCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1Cl
",3.5934,0.866728403602,2.7049321458969833
"CN(C(=O)CCCNC(=O)C(C)(C)C)c1cc(-c2ccccc2)[nH]n1
",2.982,0.784409284744,2.5238505672803218
"Cc1cc2c(c3c1C(=O)/C(=C/c1ccc4c(c1)OCO4)O3)CN(C1CCCC1)CO2
",4.4344199999999985,0.659429967149,2.9703923893815483
"CCn1cc(C(=O)Nc2nccs2)c(=O)c2cc3c(cc21)OCO3
",2.4589,0.789379383482,2.4632535397759714
"Cc1n[nH]c(C(=O)NCCSc2ccc(Cl)cc2)c1O
",2.59922,0.584078963354,2.498033103083745
"Cc1ccc([C@H](C)NC(=O)Cc2cccc(OCc3cccnc3)c2)s1
",4.4504199999999985,0.642979214918,2.5693251757676343
"Cc1n[nH]c(SCC(=O)N(C)[C@@H](C)c2ccccc2Cl)n1
",3.07822,0.848144164533,3.1072631369748698
"CCC(C)(CC)[NH2+]CC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
",2.6263,0.8226891724809999,3.773405207946965
"CCC(CC)[C@@H]1CCC(=O)[C@@H]1C
",3.0378,0.625648991038,3.7066104140965996
"Cc1cc2oc(=O)cc(CSc3nnnn3C3CCCC3)c2cc1C
",3.80374,0.506824563478,2.489514697715105
"CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
",1.8024,0.811047686387,2.0799310288420902
"C[C@@H]([NH2+]CC1(N(C)C)CCCCC1)c1ccoc1
",2.1685,0.872604368991,4.126838858902223
"COc1ccc(OC)c(C(=O)CN2N=C(c3ccccc3)c3ccccc3S2(=O)=O)c1
",3.3434,0.543277120603,2.5190594728331672
"O=C(CN1CCOC[C@H]1C1CC1)c1c[nH]c2ccccc12
",2.4614,0.8767530496279999,2.8466031856768748
"C[NH2+]Cc1ccccc1OCc1cc(F)cc(Br)c1
",2.8604,0.892032998902,2.8237079178834907
"O=S(=O)(Cc1cc(-c2ccccc2)on1)Cc1ccccc1F
",3.5957,0.6986901927760001,2.1571544582885185
"CN(CC1CCC1)C(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",1.4357,0.751880586859,3.6886809541692553
"C/[NH+]=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCC(C)C
",0.413,0.565899052392,3.1531312976334065
"O=C(Nc1ccncc1F)c1ccc2nccnc2c1
",2.4162,0.774678254488,2.0538813126328184
"Nc1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
",5.3867,0.728541102136,2.0404952825709253
"CC1(C)C[C@@](C#N)(Nc2ccc(Cl)c(Br)c2)CCO1
",4.36578,0.830595710828,3.4578638487634024
"Cc1ccc(NC(=O)C[C@H]([NH2+]Cc2cccnc2)C(=O)[O-])cc1Cl
",0.25412,0.767895266416,3.634806138973671
"CC(C)C[C@H](CNC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1)[NH+](C)C
",1.6046,0.795106931352,4.027518729794705
"CCOc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c(OCC)c3)n2)cc1
",5.377280000000002,0.528853967388,2.3663765831242016
"Cc1sc(C[NH3+])nc1-c1ccc(Cl)cc1Cl
",3.16722,0.8846714348720001,2.9520858879357434
"ClC(/C=N\n1cnnc1)=C/c1ccccc1
",2.3919,0.763338071373,2.8345704066085613
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C)o2)n2ncnc2N1
",3.72396,0.719633368989,3.243323162312036
"CC(=O)[C@H](C)OC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
",1.0078,0.62633185463,3.823219271378991
"C[C@H](O)CC(C)(C)CNC(=O)c1c(Cl)cccc1Cl
",3.5203,0.854032857343,2.7805477067515683
"Cc1cc(CNC(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)ccc1F
",1.32312,0.815107135936,2.0524485212445156
"Cc1cccc(-n2c(SCc3nc(N)nc(Nc4ccc(F)cc4)n3)nnc2N2CCOCC2)c1
",3.3545199999999995,0.363938189329,2.6065946057757525
"C[C@H]([NH2+]CCNS(=O)(=O)c1cccnc1)C1CCCC1
",0.502,0.7344252682100001,3.6199516598330628
"CCCc1nnc(NC(=O)c2c[nH]nc2-c2ccccc2F)s1
",3.2721,0.7388518988130001,2.631462849896911
"COCCN1C(=O)C([O-])=C(C(=O)c2c(C)nn(C)c2C)[C@@H]1c1cccs1
",1.12544,0.7165896950470001,3.5526909569160647
"Cc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1
",3.81482,0.488730431146,2.193941751311705
"Cc1nc(CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c(C)s1
",5.05664,0.759312953926,3.034331686823617
"Clc1nccc(OC[C@H]2CCC[NH2+]2)n1
",0.2346,0.751528481885,4.524205044979227
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1cccc(-n2cccn2)n1
",2.23152,0.7754838468780001,2.234372554857961
"CN(C)c1cc(Cl)cc2nonc12
",1.9422,0.704906444061,2.6894089807780563
"NC(=O)N/N=C1\CCCC[C@@H]1c1ccccc1
",2.3685,0.754299371894,2.748793828584091
"Oc1ccc(-c2nc3ccccc3s2)cc1Cl
",4.3223,0.678137871478,1.882924038669442
"CCn1cc(NC(=O)CCn2c(C(F)(F)F)cc3cccnc32)cn1
",3.3003,0.753709345833,2.5744993680447745
"NC(=O)c1ccc(CN[C@H]2CCC[NH+](Cc3ccccc3)C2)cc1
",1.1226,0.755405518892,3.7076791566787817
"Cc1cc(NNC(=O)Cc2ccc(F)c(F)c2)ccc1Br
",3.72152,0.7979207317939999,2.095148925471957
"C[C@H]([NH3+])Cc1nc2cc(F)ccc2s1
",1.6083,0.8121657001729999,3.4037741891558757
"O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
",2.4643,0.480230342837,2.6398379211090295
"C[C@H]1C[C@H]1NC(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",2.1892,0.8478389722830001,4.057570866028918
"COC(=O)[C@H](C)Oc1cc(Br)c(C=O)cc1OC
",2.2105,0.6170846167180001,2.7029983046035806
"CCOc1ccc(NC(=O)N2CCN(Cc3csc(CC)n3)CC2)cc1F
",3.593,0.795862493525,2.220110177622237
"O=c1oc(-c2cccs2)nn1C[NH+](CCC(F)(F)F)C1CCC1
",1.9121,0.872911236699,4.202131305431654
"O=C(CCn1ccc2c(Cl)cccc21)NCc1nnc2ccccn12
",3.0439,0.59267534767,2.355900761993292
"Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
",3.88894,0.533622622543,2.6559104369908835
"COc1ccc(-c2cc(C[C@@H]3C[C@H]([NH2+]Cc4ccncc4)C3(C)C)no2)cc1
",3.466,0.668950415994,3.9479668888044177
"CC(C)[NH2+][C@@]1(CO)CC[C@@H]([NH+]2CCC(C)(C)CC2)C1
",-0.0533,0.678137412975,5.876572455976595
"CC(C)c1ccccc1NC(=O)CN1CSCC1=O
",2.2814,0.920703909593,2.2502083049178387
"COc1ccc(NC(=S)Nc2cccc(C(C)=O)c2)cc1OC
",3.7153,0.625469127219,1.7670770325892171
"[NH3+]CCc1ccc2nccnc2c1
",0.4142,0.7321228207070001,2.886610195352956
"Cc1noc(CN2CCC([NH+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)n1
",0.34872,0.745151006703,4.1339491927620236
"C[C@H](CCCO)NC(=O)N1CCC(c2c[nH]c3ncccc23)CC1
",2.6129,0.785731202362,2.9062335337722534
"CCOc1ccc(CN2CCN(C(=O)NCC3CCC3)CC2)cc1
",2.7126,0.867537918081,1.905293673555235
"COCCC[NH+]1Cc2cccc(N[C@@H](C)c3ccccc3)c2C1
",2.7947,0.7642802553329999,3.899700086627005
"COc1cc(CCC(=O)Nc2ccncc2)cc(OC)c1
",2.6701,0.883092621483,1.8560790050475544
"Cc1nc(CNC(=O)[C@@H](c2ccccc2F)N(C)C)n[nH]1
",1.17132,0.877882284057,2.9655453650915824
"CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(N)=O
",1.5195,0.656303646209,2.5208816613974143
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCC3(O)CCSCC3)c12
",2.14202,0.8763084521719999,2.8974450823304885
"CCCN(CCC)C(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C
",3.4802,0.8252084820810001,2.748352637251511
"COc1ccc(/C=C(/C)C[NH+]2CCC(N3CCO[C@H](C)C3)CC2)cc1
",1.8665,0.887995933749,3.949592768634462
"COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1
",4.35628,0.365119796794,2.5134880984742907
"Cc1ccc2c(c1C)NC(=O)/C2=N\NC(=O)[C@H](C)Sc1ccccn1
",2.65164,0.6506895631740001,3.2184107906124844
"CSc1ccccc1OCc1cc(C(=O)N(C)C[C@]2(C)CC[NH+](C)C2)no1
",1.9722,0.736747213618,4.269668144486299
"Cc1c(N[C@@H](C)C(C)C)cccc1C(=O)NCc1nnc(C)n1C
",2.81834,0.8489967321259999,2.7683884192880743
"CC[C@@H](CO)NC(=O)Cc1ccc(NC(=O)C2CC=CC2)cc1
",2.0209,0.6767823536750001,2.676924737384317
"C[C@@H]1COCCN1CC(=O)Nc1ccc(F)cc1Cl
",2.1383,0.928884960982,2.5116234222813234
"O=C(NCC(C1CC1)C1CC1)C(=O)Nc1ccc(-c2nccs2)cc1
",3.301,0.767597854606,2.436634551452915
"CC[C@H](C)N(C)C(=O)Nc1ccc(N(C)C)cc1
",3.0148,0.880487080121,2.43889734306512
"C[C@@H]1CCC[NH+](CCCNC(=O)N2CCC(NS(C)(=O)=O)CC2)C1
",-0.5855,0.576357581171,4.267544667585786
"CC[C@H]1C[C@]1(O)Cc1ccccc1Cl
",3.0435,0.8041484060140001,3.256328950215221
"COc1ccc(C)cc1/C=C/C(=O)c1c(C)nn(C)c1C
",3.25006,0.6288797059719999,2.2335278309584865
"O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1ccc(F)cc1
",2.6185,0.7628921579060001,2.018347576781748
"CC[NH+](CC)C[C@@H](N[C@@H]1CCO[C@@H]1C)c1ccccc1
",1.4194,0.7962457253949999,4.428982665975094
"Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)N[C@H](C)C(C)C)CC2)cc1
",4.54752,0.6592637150039999,2.7871363162381115
"Cn1ncc(C(=O)NCc2cccc(C[NH+](C)C)c2)c1-n1cccc1
",0.7853,0.7095171464229999,3.1304614203586576
"C[C@@H]1CCCCN1C(=O)CN[C@H](c1ccccc1)c1ccc(F)cc1
",3.9057,0.865473927445,2.6946248965577126
"N#Cc1ccc(Oc2cccc(NC(=O)[C@@H]3CC=CCC3)c2)nc1
",4.04038,0.831721050181,2.7911925782060827
"CC(C)N1C(N)=[NH+]C[C@]1(C)c1ccccc1OC(F)F
",0.6225,0.867914839979,4.010288097080027
"CC(C)[C@H](CO)NC(=O)[C@H](C)n1cccn1
",0.5772,0.784541634712,3.1738877439583835
"CC(C)OC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
",3.8596,0.8217183753309999,1.9101834082305764
"CC(C)(C)C(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
",2.818,0.675247134741,2.042218366120196
"C[C@@H](C(=O)[O-])[NH+]1CCN([C@H](C)c2ccoc2)CC1
",-1.3205,0.76262411734,5.117092547911447
"Cc1ccc(C(=O)NNC(=O)c2ccc([S@](C)=O)cc2)o1
",1.40022,0.847805500774,2.708381704614128
"CCCC1CC[NH+](C[C@@H]2[C@@H](N)C(C)(C)OC2(C)C)CC1
",1.6123,0.829924611038,5.1057221480802015
"C[C@H]1CCC[C@H](NC2=NN=C(c3ccc(N(C)S(C)(=O)=O)cc3)CS2)[C@@H]1C
",3.3036,0.8149748602789999,3.7220077959844304
"O=C(CNc1ncnc2sc3c(c12)CCCC3)NCc1ccco1
",2.8914,0.739110103084,2.4329788494938107
"Cc1ccc(-c2noc(C[S@@](=O)[C@H](C)c3ccccc3)n2)cc1F
",4.19402,0.668700251046,3.2041368942353414
"CCCn1nc(C(=O)OCc2cccc(Cl)c2)c2ccccc2c1=O
",3.8169,0.631862821619,2.010395331517921
"Cc1oc(C)c(C(=O)N2CCC[C@H](CNC(N)=O)C2)c1C
",1.7253599999999998,0.895927736815,2.8431717925661038
"Cc1nc([C@@H]2CCC[NH+]2C)nc2c1CCC(=O)N2CCC(C)C
",1.45992,0.923699887361,4.480487471816443
"O=C([C@H]1N=NC2=C1CCC2)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F
",2.8981,0.7886927181919999,4.598504847091651
"Cn1nc(C2CC[NH+](Cc3ccccc3)CC2)n(C2CCCC2)c1=O
",1.6594,0.926790449931,3.5531207830681066
"Cc1cc(C(=O)NNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)o1
",3.83126,0.607507070558,2.407051300906419
"Cc1ccc(NC(=O)N[C@H]2CCCC[C@@H]2OC2CCCC2)cc1C(N)=O
",3.48582,0.7344656936689999,3.04018573820232
"NC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)C1
",3.0193,0.6817066610879999,2.997686350118574
"C[C@H](OC(=O)c1cc(N)ccc1Cl)C(=O)NCc1ccco1
",2.3769,0.651113385831,2.5122584583709315
"Cc1ccc(S[C@H](C)C(=O)N2CCN(c3cccc(C)c3)CC2)cc1
",4.13284,0.7419142799930001,2.3735668748099776
"CC(=O)N(C)c1cccc(NCc2ccccc2F)c1
",3.4205,0.905679611515,1.9434575536331968
"CC(C)n1cc(C(=O)N[C@H]2C[NH+]3CCC2CC3)c2ccccc21
",1.6291,0.89578814896,4.663114930847691
"Cc1ccccc1CCNS(=O)(=O)c1ccc(C(=O)[O-])o1
",0.47252,0.853267089847,2.6030855302464917
"c1ccc2c(c1)OCC/C2=N/N=C1\CCOc2ccccc21
",3.445,0.7396691104790001,2.65922125928466
"CCN[C@]1(C(=O)OC)CCC[C@@H](N2CC[NH+](C)[C@H](C)C2)C1
",-0.3309,0.7227724537360001,4.917158851900078
"Cc1cc(C)n2ncc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c2n1
",0.51064,0.906299231791,2.991596415495774
"CCC(=O)CC1C[C@@H](C)C[C@H](C)C1
",3.4279,0.639776773279,3.270993135664624
"CC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C
",2.7808200000000003,0.845307680229,2.115502608812061
"Cc1cc(C)c2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)sc2c1
",4.52894,0.621403954595,2.069428657862828
"CCOc1ccc(F)c(C(=O)N[C@@H](C)CNc2ccccc2)c1F
",3.5939,0.7931115140780001,2.5467691699725226
"Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)[nH]c(=O)c32)c1
",2.05144,0.757751407797,3.120265630187669
"O=C(Cc1ccc(F)cc1)NNC(=O)NC1CCN(c2cccc[nH+]2)CC1
",1.1817,0.713333500024,3.0503176778143533
"CC(C)(C)C1CCC([C@@H]([NH3+])Cc2c(F)cccc2F)CC1
",3.9703,0.843648023829,3.365871387707804
"CC[NH2+][C@H](C)[C@@H](CC)c1nc(-c2ncc(Cl)cc2Cl)no1
",2.9038,0.8768062287170001,4.2269942702031615
"CC(=O)Nc1ccc(/C=N/NC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1
",0.8903,0.489520359811,3.093163273169578
"CCC[C@@H]1C[C@H]1NC(=O)N(C)C1CCS(=O)CC1
",1.7275,0.853567806745,3.9815223940652937
"COCc1ccc(C(=O)Oc2ccc(F)cc2)cc1
",3.1913,0.61607069268,1.5627412512168275
"Cc1ccc(NC(=O)NC[C@H](C)N2CCOC[C@@H]2C)cc1C(=O)N(C)C
",1.92752,0.8442819253720001,3.1334231660960867
"CN1C[C@H](C(=O)N2CCC(OC[C@@H]3CCCO3)CC2)CC1=O
",0.6513,0.778773468582,3.208550588996399
"CC(C)(C)N1C[C@@H](NC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1=O
",1.4157,0.8451676688490001,3.8793644578585953
"CNc1cc[nH+]c(CO[C@@H]2CCC[C@H](C)C2)c1
",2.6377,0.867524797404,4.3883104541525535
"OC1(C[NH2+]CC2CCC2)CCCCCC1
",1.4352,0.686686444357,3.542576052614292
"CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2cc(C)[nH]c2c1=O
",3.85464,0.456443768855,2.4384064125405835
"Cc1ccc([C@@H](C)N(C)C(=O)N[C@H](C)c2ccc3c(c2)NC(=O)CO3)cc1
",3.78952,0.837675689824,3.0673541606806314
"CC#CC[C@H](O)[C@]1([NH+](C)C)CCC[C@H](C)C1
",0.8541,0.6934668713809999,5.178130288027837
"CCOC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@]12c1ccccc1-c1oc(N)nc12
",0.6879,0.753847805036,3.8870382619259547
"CC1(C)CCCC[C@@H]1NC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",0.9281,0.763486593938,4.763636722978987
"COc1cccc(C(=O)Cc2nc3scc(C)c3c(=O)[nH]2)c1
",2.72702,0.7479036125740001,2.363954126417527
"C[C@@](O)(CNC(=O)CC1([NH3+])CCC1)C(=O)[O-]
",-2.8418,0.493387209637,4.425800514372755
"Cc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)cn1
",2.02014,0.789129417506,2.4561041158689374
"CC[C@@H](C)C(=O)NCC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",0.6207,0.76463467075,3.354838773259898
"C[C@@H]([NH2+]CC[C@@H](C)[S@](C)=O)c1cc(Cl)ccc1Cl
",2.7749,0.8561637727600001,4.606107144753708
"Cc1cnn(-c2ccc([C@@H](C)NC(=O)[C@H](C)S(C)(=O)=O)cc2F)c1
",1.93012,0.895706152789,3.21752833937109
"C[NH+]1CCC(NC(=O)CCc2ccccc2)CC1
",0.4125,0.810904905061,3.0772775561694288
"CC[C@@H](Oc1cccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1)C(=O)[O-]
",1.1912,0.6025433641319999,3.592543804933205
"COc1ccccc1N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
",3.8443,0.454764864771,2.1373110163964224
"Cc1nc(C)c(CCC(=O)NCCC[NH+]2CCCC[C@H]2C)c(=O)[nH]1
",0.28294,0.6412741127880001,4.391081292155245
"CC[NH+](C)Cc1cc(C(=O)OC)sc1C
",0.8777200000000001,0.7874679446989999,4.128233497415584
"CCOc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)ccc1O
",3.04094,0.478470167807,3.2031110679027943
"COc1ccc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1N1CCCCC1=O
",3.35352,0.689959505871,2.298979399464488
"CC1(C)CCC[NH+](CC[C@@H]2CCC[C@]2([NH3+])CO)C1
",-0.1455,0.664364421359,5.863971721676786
"Cc1ncccc1C[NH+](C)CC1CC[NH+](C)CC1
",-0.6705800000000001,0.757187967184,5.263629809128467
"O=[N+]([O-])c1ccc2c(c1)=[NH+][C@@H](C(F)(F)F)[NH+]=2
",-3.1028,0.412720085692,4.943373907627262
"COc1ccc(NC(C)=O)cc1NC(=O)c1cc(=O)[nH]c2ccccc12
",2.7474,0.669128692469,1.9354608909388968
"COCCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",2.2576,0.5964154386689999,2.3704113646032514
"Cc1cc(C)n(C(=O)[C@@H]2CC(c3ccccc3)=NO2)n1
",2.33334,0.8414368876549999,2.914599433112416
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2c(F)cccc2Cl)C1
",1.2745,0.8716861829870001,3.9187875447339895
"CC[C@H]([NH2+][C@@H](C)c1cnn(C)c1)c1c(C)noc1C
",1.8006400000000002,0.9008022102399998,4.406888432307954
"CCn1cc(C(=O)Nc2cccc(-c3nc(C)cs3)c2)cn1
",3.58722,0.780808439887,2.1756222582856584
"CC(C)OCCCNC(=O)Nc1ccc(Br)cc1Br
",4.1482,0.685490312383,2.080233854767121
"COCCNC(=O)CN(C)C(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-2.0031,0.5573298859100001,3.861586953018014
"CSc1ccc(CCNC(=O)c2cc(C[NH+]3CCCC3)on2)cc1
",1.5477,0.753937186942,3.4361761006933147
"CCCCN(CC(F)(F)F)C(=O)c1cnn2cc(Br)cnc12
",3.2964,0.78749164236,2.7002102802636814
"C[C@H](NC(=O)N1CCC(NC(=O)Nc2ccccc2)CC1)c1cnn(C)c1
",2.4768,0.771442320545,2.6412420197703685
"CC[NH+]1CCN(CCC(=O)N[C@@H](C)c2ccc(-c3cncnc3)cc2)CC1
",0.9313,0.774652158872,3.6606124647100433
"Cc1cc(CCC(=O)NC2CCC2)cc([C@@H]2CCC[NH+]2C)n1
",1.34092,0.871610500407,4.203945342629861
"C[C@@H](OC(=O)CCc1ccc(Cl)cc1)c1ccccn1
",3.972,0.7547864732870001,2.4004407286589746
"CC(=O)Nc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1
",3.71142,0.299743252899,2.3283693501727765
"C[C@@H](OC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)Nc1cc(Cl)ccc1Cl
",1.7597,0.489041346568,2.9837461468095183
"Cc1cc(C)c(NC(=S)NC(=O)c2cccs2)c(Cl)c1
",4.1451400000000005,0.7841416198260001,2.177737893293536
"Cc1nc2ccc(C(=O)NCCCC(C)C)cc2nc1C
",3.41264,0.8391298817489999,2.022342028920232
"C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccc(Cl)cc2)C1=O
",3.17888,0.860139656224,2.5156525224409503
"C[C@@H](NC(=O)C(=O)Nc1ccc(N2CCCC2)c(F)c1)[C@H]1CCCO1
",2.0481,0.820227039842,3.005737003816652
"Cc1nnc(-c2cccc(C(=O)N[C@H](C)c3ccc(F)c(Cl)c3)c2)o1
",4.32852,0.7211269188160001,2.5488780433597373
"Cc1ccccc1-n1c(S[C@@H](C)C(=O)[O-])nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3
",3.0834200000000003,0.439657165648,3.7042660202740354
"Nc1ccc2nnc(C(F)(F)C(F)F)n2c1
",1.6684,0.810470476222,3.083320568371588
"CC(C)CNC(=O)NC(=O)Cn1ccnc1
",0.3649,0.7924030144449999,2.2654488249986815
"Cc1nccc(N2CCC3(CCC(=O)N(CCO)C3)CC2)n1
",0.98632,0.914357538412,3.159782472062158
"CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(Cl)c(N)c1
",4.02672,0.788718714666,2.4290317244491177
"[NH3+][C@H](Cc1ccccc1Br)[C@@H]1CCOC2(CCOCC2)C1
",2.5779,0.903846763107,4.397746864973456
"CC[C@H](C)NC(=O)C1CCN(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)s2)CC1
",1.9276,0.6811822215279999,2.954426554207
"COC(=O)c1ccoc1CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
",1.6896,0.527926436482,2.5630437756032034
"CC(C)Cc1nnc(NC(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)s1
",4.7856,0.787456096847,3.1620869910472127
"Cc1ccc(OCc2cccc(C(=O)/N=c3\[nH]nc4ccccn34)c2)cn1
",2.68592,0.604508384254,2.7992003532693754
"Cn1ncnc1CCNCc1ccc(OC(F)(F)F)cc1
",2.046,0.833469419802,2.296713763848077
"CC(=O)[C@@H](C)Oc1ccc(Cl)c2ccccc12
",3.8495,0.798703071427,2.3121614694538586
"CCOC(=O)c1ccc(S(=O)(=O)Nc2cnn(C(C)(C)C)c2)cc1
",2.6156,0.833871026522,2.2400138690787763
"CC[C@H](C)NC(=O)NNC(=O)C(C)(C)C
",1.1614,0.6125070912839999,2.7615847727192264
"COc1ccccc1/C=C/C(=O)Nc1ccc(Br)c(OC(F)F)c1
",4.711,0.6856525051029999,2.1767976719578708
"CCn1c([C@H](C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
",4.60308,0.396532073411,3.184524330848964
"COCCOc1cccc(NC(=O)N[C@H](C)c2ccc(Cl)cc2)c1
",4.2479,0.705626626653,2.251987684864128
"C[NH2+][C@H](Cc1cccc(O)c1)[C@H]1COCCO1
",-0.0881,0.7942366604250001,4.068142165298549
"Cc1ccc(NC(=O)c2nc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1
",4.12372,0.715117693617,2.1684453464534066
"CC[C@@H](C)[C@H]([NH3+])C(=O)N1CCC(Cc2ccccc2)CC1
",2.1243,0.889975609765,3.23428973844036
"CCNc1nc(C(=O)N2CCC[C@@H]2C[C@@H](O)c2ccco2)cs1
",2.8962,0.8415356432850001,3.3867286431451147
"CC(=O)Nc1cccc2c1CCN(C(=O)c1[nH]c3ccccc3c1Cl)C2
",3.9782,0.694136787991,2.338320965555136
"Cc1sc2nc(CCC(=O)N(C)Cc3nccs3)[nH]c(=O)c2c1C
",2.64914,0.753987188521,2.6555894055973663
"COc1ccccc1CCNC(=O)c1cnn(-c2ccc(Br)cc2)c1
",3.6159,0.670368995946,1.9969666207920265
"COc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12
",4.5741,0.593028667186,2.1913857020977616
"COc1ccc(/C=N/NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1OC
",3.0653,0.464036544567,2.9843585227735048
"C[NH+](Cc1ccc(Br)o1)CN1CCSC1=O
",1.1831,0.91897582147,4.472303853959998
"C[C@@H]1NCC[N+]2=C1CC[C@@H]2c1nn[n-]n1
",-0.8911,0.6327350965749999,6.012740520443731
"O=C(NCC[C@@H]1CCCO1)N1CCC(OCc2ccccc2F)CC1
",3.0854,0.847219724867,2.7209401869695533
"CCn1cc(S(=O)(=O)[N-]c2ccccc2F)c2cccnc21
",3.5894,0.7197439208740001,3.231304002348047
"O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2
",2.4172,0.647460218806,2.6346898658953126
"O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(F)cc1
",3.5085,0.7639282092949999,2.0608185494944493
"COC(=O)C[C@@H]1CC[NH+](Cc2ccccc2)C1
",0.6545,0.78968757388,4.141656764984578
"CC(C)(CNC(=O)[C@H]1CCCN1C(=O)OCC(F)(F)F)c1ccncc1
",2.6387,0.858480201988,2.992557479126248
"O=S(=O)(N[C@H]1CC[NH+](C2CC2)C1)c1ccc(CO)cc1F
",-0.5841,0.708696712675,4.324943872325177
"CN1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)[C@H](c2ccccc2)C1
",1.5736,0.636687969425,2.7747288142797513
"COc1ccccc1NC(=O)N[C@H](c1ccccc1)c1nccn1C
",3.3398,0.736940748977,2.4082389224806167
"CC1CC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)C1
",2.4290000000000003,0.866689252104,2.180034313916762
"Cc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[NH2+]C[C@@H]1C
",0.38422,0.862798191341,4.04045529621328
"CCCCC(=O)/N=c1\sc2cc(OC)c(OC)cc2n1C
",2.8745,0.846585110745,2.3764860607504708
"C[NH+](C)[C@@H](CNC(=O)Cc1cccc(Cl)c1)c1ccc(F)cc1
",2.0236,0.8358444505320001,3.235777940047038
"CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@H](c4ccccc4Cl)C3)[C@H]2C)CC1
",5.2532,0.6281272659480001,3.6010095156571715
"CC1(C)CCC[C@H]([NH2+]CC(C)(C)S(C)(=O)=O)CC1
",1.7319,0.801227784198,4.343121442901453
"C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
",3.9798,0.825231269656,2.4937835127916443
"COC[C@H](C)OC(=O)c1ncoc1C(C)C
",1.9897,0.723462391786,3.2676125480566003
"O=C(Oc1ccc(F)cc1Cl)[C@@H]1CC(=O)N(Cc2ccco2)C1
",3.0262,0.628388258826,2.703042843893192
"C[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)CN3C(=O)CCC3=O)CC2)C1
",-0.5588,0.737746527775,4.373986717378574
"Cc1cc(C(=O)NC[C@H](CCO)c2ccccc2)[nH]n1
",1.61412,0.754501359748,2.884191335946424
"CCOc1ccc(CCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1
",2.4171,0.8399419894779999,2.967859377416591
"CC[C@@H](C)C[C@@H](C)Nc1snc(C)c1C#N
",3.5598,0.8309733825210001,3.6873417690031065
"O=C(CNc1cc(Cl)ccc1C(=O)N1CCCCC1)N1CCCCCCC1
",4.1707,0.8048489154699999,2.0649756659800325
"CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)ccc21
",3.2019,0.415012363538,3.007924355058765
"CCOC(=O)[C@@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(N(C)C)cc2)C3=O)C1
",2.7408200000000003,0.50193446102,4.284957566569268
"COc1ccc(Cl)cc1CN1CCN([C@@H](C)c2nnc(C)o2)CC1
",2.91882,0.8189151121330001,2.7302032957238573
"Cc1csc(C[C@@H](CCl)c2ccc(F)cc2)n1
",4.15572,0.730515317353,2.8635908066060693
"CCCC(=O)N[C@H]1CCC[NH+](CN2C(=O)[C@H]3CC[C@@H]2C3)C1
",-0.0816,0.7676527797280001,5.479699979124651
"CCOc1ccc(Oc2ccc(Cl)cc2NCC(=O)NC(=O)NC)cc1
",3.3985,0.674156705749,2.058526644363557
"Cc1ccc(C)c(N2C(=O)S/C(=C\c3ccc(N(C)C)cc3)C2=O)c1
",4.61034,0.723047205351,2.21485658734721
"Clc1ccccc1-c1nnc(CN[C@@H](c2ccccc2)c2ccccn2)o1
",4.6642,0.5062042594139999,2.659811532757379
"Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C[NH2+]C[C@H](C)O
",1.93172,0.8908940437639999,3.6996454397373695
"CCN(CC(C)(C)O)C(=O)c1csc(-c2ccc(F)cc2)n1
",3.1822,0.906310134331,2.3791225879559867
"Cc1ccc(CN(C)[C@H](C(=O)NC2CC2)c2ccccc2)o1
",3.03972,0.881307040675,2.5300713412574787
"Cc1ccn(CC(=O)N2CCC(Cn3cc([C@H](C)O)nn3)CC2)n1
",0.77512,0.888136267968,3.1292250151808703
"CC(C)C[NH+](C)Cc1ccc2c(c1)CCCN2
",1.7154,0.815603029597,4.028773498913761
"CC(C)CN(C1CCCC1)[C@H](C[NH3+])c1ccc(F)cc1F
",3.1484,0.84716172845,3.3707984154894586
"O=C([C@H]1SCCc2sccc21)N1CCN(c2cc[nH+]cc2)CC1
",2.2414,0.838941068589,4.06715777601989
"CN(C)c1ccc(/C=N/NC(=O)/C=C\C(=O)[O-])cc1
",-0.4912,0.456831114563,2.799051606246412
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1cc(F)cc(F)c1
",0.8751,0.8050156540250001,3.9943863551512497
"C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1ccc2c(c1)OCO2
",2.9796,0.677650998667,2.722158876172493
"COc1ccc(/C=C/C(=O)Nc2ccc3cn[nH]c3c2)cc1OC
",3.232,0.695750486423,2.1200635732207878
"COc1cccc(C[NH+]2CCN(C)C(=O)[C@@H](Cc3ccccc3-c3ccncc3)C2)c1
",2.4730000000000003,0.671150054956,3.9112115947526975
"O=C(C[C@@H]1CCS(=O)(=O)C1)NC[C@H]1CC2c3ccccc3C1c1ccccc12
",3.2247,0.851134549088,3.975596318416257
"O=C(NCCc1c[nH]c2ccccc12)c1cn(CCC2CCCCC2)nn1
",3.7023,0.651535252995,2.3212367310687902
"CN(C(=O)[C@@H]1CC[C@H](C[NH3+])O1)[C@H]1CCS(=O)(=O)C1
",-1.5786,0.7143267827770001,4.418047941457005
"Cc1ccc(CN(C)C(=O)C[NH+]2CCC3(CC2)NC(=O)N(C)C3=O)o1
",-0.8544799999999999,0.726044069833,4.2418225345207485
"[NH3+]C[C@H]1CCC[C@H]1COC(=O)Nc1ccc(Cl)cc1
",2.5467,0.890016708028,3.3434040141619974
"CSc1ccc([C@H](O)c2ccc3c(c2)CC(=O)N3)cc1
",2.9848,0.843842866348,2.744408339995008
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2nnnn2C2CC2)c(F)c1
",1.39752,0.8356169082100001,2.979164261847133
"COc1ccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1CN1CCOCC1
",3.1957,0.753882715094,4.640925193014438
"O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1
",-3.653,0.499698195043,3.9418982399409455
"COc1ccc(NC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(OC)c1
",3.1584,0.7821224887199999,2.3789288890358016
"C(=N/c1ccc2c3c(cccc13)CC2)\c1ccc2c(c1)OCO2
",4.4177,0.6279934968909999,2.4336735522380484
"COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1C
",3.85572,0.3930950402,2.171147390022796
"CCOC(=O)c1nnsc1NC(=O)NC1CCCCC1
",2.169,0.8336064329170001,2.364858305512895
"NC(=O)[C@@H](SC1=NCCS1)c1ccc(F)cc1
",2.1881,0.91844053037,3.0678100373752986
"O=C1C=C(Nc2nnc[n-]2)C[C@H](c2ccco2)C1
",1.4693,0.8872367411419999,4.473792226954815
"CCN(C[C@H](C)C#N)c1cc(C(C)=O)ccn1
",2.27018,0.7308055008869999,2.9894967430609185
"Cc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
",1.98852,0.637839345466,2.0845397729738337
"COc1ccccc1C[NH+]1CCC(CCC[NH+](C)C)CC1
",0.4148,0.761096810551,4.293782081970631
"CC[C@H]1CCCCN1S(=O)(=O)CC(=O)[O-]
",-0.6694,0.674087944877,3.377418882030968
"COc1cccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3C)CC2)c1
",2.04664,0.849622240083,3.3395820054074115
"COc1cccc(/C=C/C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)c1
",2.6381,0.8668369308249999,3.5269868191247298
"COc1ccc(OC)c([C@H](O)c2c[nH+]cn2C2CC2)c1
",1.736,0.910768289879,3.7124762838932135
"COc1ccc(C)cc1NC(=O)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)no1
",4.53022,0.727395676848,2.8608192205027425
"CNS(=O)(=O)c1cc(OC)c(Cl)cc1OC
",1.2653,0.9007184719879999,2.000895728095585
"C#CCN(C(=O)NCc1csc(C2CC2)n1)[C@H]1CCS(=O)(=O)C1
",1.3524,0.8195022670730001,3.4060423631239614
"COCc1ccccc1NC(=O)N(C)Cc1cccc2ccccc12
",4.6501,0.705042006756,1.9501185438689497
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)N2CCc3cc(F)ccc3C2)c1
",3.3893,0.848504315776,2.585530652190579
"C[C@H]1CNC(=O)CCN1Cc1ccc(-n2ccnc2)cc1
",1.5827,0.939145198228,2.841734333217857
"N#C[C@@H]1CN(C2C[NH2+]C2)CCO1
",-1.84362,0.531180215223,4.943388976218598
"COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1
",2.4290000000000003,0.704866313459,2.548763001171116
"Br[C@H]1[C@@H](CSC2[NH+]=c3ccccc3=[NH+]2)Nc2scc[n+]21
",-2.1458,0.452717617177,6.0303105444296135
"Cc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)o2)cc1
",5.37162,0.610120414323,4.556191341465149
"CCOc1cc(F)ccc1N[C@@H](C)C(=O)Nc1cccnc1Cl
",3.7119,0.7665177783849999,2.530407266970116
"Cc1cccc(Cn2c([C@H](C)Cl)nc3c(C)nn(C)c32)n1
",3.12974,0.689211007529,3.2778262669483453
"C[C@@H](NC(=O)[C@@H]1CSC(=O)N1)c1ccc(-c2cccnc2)cc1
",2.7508,0.900812212611,3.0211041676206385
"CCC(C)(CC)OC(=O)c1ccc([N+](=O)[O-])cc1
",3.3303,0.4486585552520001,2.208173118299607
"Cn1ncc2c1CCC[C@@H]2NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1
",2.345,0.868381244519,3.0969465157102176
"CCN[C@]1(C#N)CC[C@@H](Oc2ccc3c(c2)CCCC3)C1
",3.36858,0.904100547944,3.440818068959522
"C[C@H](NC(=O)c1ccc2cnn(Cc3ccc(F)cc3)c2c1)c1ccccc1
",4.7147,0.526073798156,2.408643948915355
"COc1cccc([C@@H](C)S[C@H](C)C(C)=O)c1
",3.4669,0.768433761489,2.923420480988794
"Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3F)nc3cc(C)[nH]c3c2=O)cc1
",4.01734,0.32861140803800004,2.461440203934398
"CCC[NH2+][C@@H](c1ccc(OC)cc1C)[C@H]1CSCCO1
",2.1501200000000003,0.876482208485,4.316316075205707
"Cc1ccc(C(=O)NNC(=O)[C@@H]2CCO[C@@H]2C)s1
",1.24252,0.802474190194,3.347900240219139
"Cc1c(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)oc2ccccc12
",4.11872,0.7003961096019999,2.706516170584626
"CCn1nc(CC(C)C)cc1C(=O)N1C[C@H]2CC=C(C)C[C@H]2C1
",3.5298,0.778710518573,3.5781617506625967
"Cc1cnc2c(c1)[nH]c(=S)n2[C@H]1CCCOC1
",2.75381,0.7859313530390001,3.2405837814883287
"CCS(=O)(=O)N1CCC(C(=O)OCCc2scnc2C)CC1
",1.59892,0.7378110065279999,2.5148113773633014
"CC[NH2+][C@@H](Cc1cccc(O)c1)Cc1cccc(Br)c1
",2.8918,0.8300642564120001,3.41827635618934
"N#C/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",4.44648,0.409664916277,2.4058093432108514
"Cc1cscc1-c1nnnn1CCC(=O)[O-]
",-0.14998,0.7614758601010001,3.33717001380987
"C[C@H]1CCC[C@@H]([C@H](O)c2cc(F)cc(Br)c2)C1
",4.4479,0.818562663113,3.277768959358488
"Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(F)c(F)c1
",3.8189,0.670205061933,2.0153737985486746
"CC[C@H](CO)NC(=O)C(=O)N[C@H](CC)CO
",-1.2394,0.454196838621,3.168749333531601
"Fc1ccccc1-c1ccncc1CCl
",3.6265,0.6879021078049999,2.0617910794479237
"C#CCOc1ccc2ccccc2c1C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",2.5947,0.7476876535220001,3.9614505599749776
"Cn1ccnc1[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
",4.6117,0.6720609921100001,2.5435551866035344
"Cc1ccc([C@@](C)([NH3+])[C@H]2CCO[C@]3(CCOC3)C2)cc1
",2.03782,0.902468284264,4.631663874546275
"COCc1nn2c(c1-c1ccc(F)cc1)NC(=O)[C@H]2CC(=O)Nc1cccc([N+](=O)[O-])c1
",3.2658,0.422423330006,3.211917121007604
"CCNC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)c2ccncc2)cc1
",1.6472,0.7266035869580001,2.4281989224806164
"CC[C@@](O)(C(=O)[O-])[C@@H](C)c1ccc(OC(C)C)cc1
",1.4683,0.85364002441,3.4932414500594344
"O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)NCCCCl
",1.9999,0.619430945399,2.1397989435245157
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1
",4.7975,0.587935718751,2.640363141074493
"COCc1noc(CCCn2ccc3cc(Cl)ccc32)n1
",3.4569,0.6846818691169999,2.383040089536836
"C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1Sc2ccccc2NC1=O
",4.5274,0.688204023585,2.9927321498447323
"C[C@H]1[C@@H]([NH3+])CCN(C[C@@H]2CCCO2)[C@H]1C
",0.5062,0.7402689570300001,4.481827850082361
"Cc1oc(NC(=O)[C@@H](C)n2c(N)nnc2SCC#N)c(C#N)c1C
",1.7572,0.784794004362,3.4941995435484303
"CCC(CC)N1C(=O)C2(CCCC2)NC(=O)C1(C)C
",2.2248,0.853481994593,3.4640180777922924
"COC(=O)C1CC[NH+](Cc2cc(-c3ccc(Cl)cc3Cl)no2)CC1
",2.6163,0.838615447977,3.5250083696008776
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
",2.17702,0.620855545987,2.699412950019616
"Cc1ccc(OC(=O)c2cc(Cl)c3c(c2)OCCCO3)c([N+](=O)[O-])c1
",3.93712,0.343030566193,2.3312699174953253
"CC[C@@H](C)N(C)C(=O)N[C@H](C[NH+]1CCCC1)c1ccccc1
",1.8463,0.832137513062,4.232233928237802
"CC[NH2+]C[C@@H]1CCN(C)[C@@H]1c1ccc(CC(C)C)cc1
",2.4612,0.8447382106569999,3.8443265436845966
"CCN(CC1CC[NH2+]CC1)S(=O)(=O)N(C)C1CCCCC1
",0.7909999999999999,0.799997564232,3.64018025667728
"COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(SC)cc2)cc1F
",2.5981,0.741379192116,3.625281334684804
"CCCc1cc(NC(=O)[C@@H]2CCn3c[nH+]cc3C2)n(C)n1
",1.1893,0.929390453384,4.167920537505373
"Cc1ccc(C)c(NC(=O)Cn2nc([N+](=O)[O-])nc2Br)c1
",2.20434,0.671684449993,2.4468266163835857
"N#C/C(=C/c1cccc(OC2CCCC2)c1)C(=O)[O-]
",1.66488,0.611347936388,2.6671694563450306
"Cc1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)c([N+](=O)[O-])c1
",4.3418199999999985,0.643683390892,2.74740029581627
"COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nn3cnnc3s2)c1
",4.4205,0.5060761093899999,2.500777110689171
"CCCN1C(=O)NC(=N)[C@]12CCc1cc(Br)ccc1C2
",3.08907,0.846170895646,3.9606161679993863
"Cn1c(=O)oc(=O)c2cc(Br)cc(Cl)c21
",1.9076,0.749024319445,2.58860004188084
"C[C@H]1CCN(Cc2nnc(C(C)(C)C)o2)c2ccccc21
",3.8809,0.812213468008,3.0048499508039392
"CC(=O)N[C@H]1CCC[NH+](CCCSCC#N)C1
",-0.18332,0.669190446814,4.9640113960677805
"O=C(OCCO)N1CCC[C@H]1c1ccsc1
",2.0139,0.884737426844,2.8240284693446154
"O=C([O-])C[C@@H]1CN(C(=O)c2ncn[n-]2)CCO1
",-2.5852,0.599178001761,4.689852345067607
"C[C@H](Cc1cccs1)N(C)S(=O)(=O)c1cnc(Cl)nc1
",2.4432,0.7891378589720001,3.0636966285485583
"Nc1nc([C@@H]2CSCCS2)nc2c1CCCCC2
",2.8488,0.796421224073,3.61516348965438
"Cc1ccc(-c2cc(CNC(=O)COc3ccc(F)cc3)no2)cc1
",3.48432,0.729536578414,1.9426800823304884
"Cc1cccc(OCCN(C)C(=O)NCC(C)C)c1
",2.67122,0.854576300556,1.96798415062511
"COC(C)(C)[C@H]([NH3+])[C@H]1CCOC2(CCSCC2)C1
",1.7143,0.858761028016,5.154288849600038
"Cc1cc(C)n(CC(=O)NNC(=O)c2cc(C)on2)n1
",0.25756,0.8020975738070001,2.3501023688180105
"C[C@@H](C(N)=O)N1CCN(Cc2c[nH]nc2-c2ccccc2)CC1
",1.0681,0.876941973143,2.9326183683687184
"Cc1ccc(Sc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)c(C)c1
",4.7278400000000005,0.525544469873,2.2043700143015563
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@H]1CCCC[C@@H]1C
",3.23034,0.8783127486010001,3.3590111679993866
"COc1ccccc1C(=O)Oc1ccc2c(C)cc(=O)oc2c1
",3.32922,0.413958155459,1.9467456901335964
"CC(C)(C)C1CN(c2cccc(Cl)c2C(=O)[O-])C1
",2.1858,0.8266775828190001,2.796040303242325
"S=C1N=N[C@H](c2ccco2)N1/N=C/c1ccccc1
",3.365,0.622358132676,3.5104242671911288
"CC(=O)Nc1ccccc1CNS(=O)(=O)c1cc(C)cc(F)c1
",2.57102,0.879044038151,2.0698694433035048
"Cc1ccc([S@@](=O)[C@H]2CCC(C)(C)[C@@H]2[NH3+])cc1C
",2.21014,0.878588186225,4.358286952446017
"O=Cc1ccccc1OC(=O)CCCCl
",2.4235,0.335228768357,2.1078474045182034
"Cc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2ccco2)CC1
",0.56742,0.8787184929449999,3.169014074893028
"COc1ccc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)cc1
",5.0898,0.6604370931319999,1.9549915547955887
"Cc1ccc(C)c(-c2csc(NC(=O)c3ccnn3C)c2C#N)c1
",3.88942,0.7628393755990001,2.5721611621989737
"CC(C)[C@H]1C[NH+](C)CCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F
",2.0702,0.8831988449089999,4.521046895250693
"CCn1cc(NC(=O)C(=O)NCC2(O)CCCCC2)ccc1=O
",0.6181,0.7207909376989999,2.4907332825892183
"Cc1cccc(NC(=O)N2CCN(Cc3cn(C)c4ccccc34)CC2)c1
",3.83642,0.745006081714,2.03364075473743
"Cc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)oc2ccc(Br)cc12
",4.19142,0.505154905884,2.189576230540389
"Cn1ccnc1S(=O)(=O)/C(C#N)=C\c1ccc(C(F)(F)F)cc1
",2.77728,0.7999181045679999,2.7381102444378542
"COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1
",3.3702,0.8034885751459999,1.888098304432475
"C[C@@H]1Cc2ccccc2N(C(=O)c2ccncc2Cl)C1
",3.574,0.783137985856,2.64423506064278
"COc1ccc(C(=O)N[C@@H](NC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1
",2.8899,0.582741365254,3.0244800198933657
"NNc1ncc([N+](=O)[O-])c(N)n1
",-0.7474,0.31541990783,2.7668814652539915
"CCn1c(C)cc(C(=O)Nc2ccccc2Cl)c1C
",4.03054,0.869722879223,1.7929261624594286
"CC[C@H](Cc1ccccc1)NC(=O)c1cnn(CC)c1
",2.6541,0.874470138468,2.4702107691448045
"COc1cccc(C(=O)N2CCCN(C(C)=O)CC2)c1OC(F)F
",1.991,0.8440322791429999,2.134623013780228
"CC[C@@H]1CN(C(=O)c2cnc(C)cn2)CCO1
",1.0360200000000002,0.778692646356,2.793699460452224
"Cc1ccsc1C(=O)NC[C@@H](C)Oc1ccccc1
",3.25382,0.894548165784,2.416734065725926
"O=[N+]([O-])c1ccc(CC[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
",0.3565,0.654245805851,4.295296604202308
"Cc1[nH+]c(NC[C@@](C)(O)C(C)C)ccc1I
",2.2326200000000003,0.831357697007,4.702193304509449
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c(OC)c1
",3.4267,0.527621272787,2.7765952210346825
"C[C@@H]1C[C@@H](c2ccccc2)C[C@H]([NH+]2CCC[C@H](c3nnc4n3CCC4)C2)C1
",2.959,0.8989796465200001,4.734822116215375
"Cc1cc(NC(=O)CCC(=O)/N=C2/N=N[C@H](C3CCCCC3)S2)ccc1Br
",5.46422,0.625914687487,3.5129688928972405
"CCN/C([S-])=C(/C(=O)c1ccc(C)s1)[n+]1cccc(C)c1
",2.8178400000000003,0.395566466567,3.438884734490524
"Cc1cc(CN2CCN(C(=O)C[C@H](O)c3cccc(F)c3)CC2)no1
",1.89002,0.8999910994570001,2.7356984024372792
"CN1CCO[C@@H]([C@H]([NH3+])Cc2ccncc2)C1
",-0.4348,0.783185303037,3.9162942929200386
"C[C@H]1CC[C@H]([C@@H]2Cc3ccccc3[C@@H]2O)C[C@@H]1C
",3.9646,0.765066808812,3.628271003446191
"COC[C@H](O)C[NH+]1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1
",0.4898,0.7052199205769999,3.777833905758209
"Cc1cccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1
",4.52832,0.7009249002369999,1.881235445098845
"Cc1ccccc1[C@@H]1C[C@H](C)[NH+](CCn2cccn2)C1
",1.65242,0.90403342429,4.39428904598347
"Cc1oc(C(=O)NCCSc2ccccc2)cc1S(=O)(=O)N1CCCC1
",2.89462,0.572254059509,2.2759515268856987
"C[C@H]1CC(C(=O)Nc2ccc(OCc3cccnc3)c(Cl)c2)C[C@H](C)O1
",4.4561,0.80279897963,2.9751724325890136
"COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2-c1ccccc1
",3.2683,0.405998958057,2.354693111653786
"Cc1ncccc1Oc1nc2sccn2c1C[C@H](C)[NH3+]
",2.06442,0.802730519312,3.667378380480837
"CC[C@H]1CCC[NH+]([C@@H]2CCc3ccc(OC)cc3[C@@H]2O)C1
",1.7483,0.895812108236,4.622367472589733
"CCS(=O)(=O)CCn1ccc(NC(=O)[C@@H]2CCO[C@H]2C)n1
",0.6813,0.8482791926890001,3.59158233386364
"COc1cc(C)c([C@H](C)NC(=O)C[C@H](C)c2ccccc2)cc1OC
",4.38322,0.778192478756,2.6629555821764423
"O=S(=O)(NCCN1CCN(c2ccc(F)cc2)CC1)c1c(F)cccc1F
",2.2044,0.811706038165,2.114636083295512
"c1cc(CN2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)n[nH]1
",0.4413,0.845717671734,5.232388327121475
"CCN1C(=O)c2c(C(=O)NCc3ccccc3F)ncn2C[C@@]1(C)C(=O)NC1CCCC1
",2.2454,0.720401821859,3.190507890238372
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CCC[C@@H]2CC(C)(C)C)C1
",1.6622,0.823195215414,4.446435187372102
"C[C@H]1CCCN(C(=O)[C@H]2CCC[NH2+][C@@H]2C)CC1
",0.9969,0.738262611961,4.206296762140813
"O=C(N/N=C\c1c(F)cccc1Cl)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.1214,0.648426159892,2.6851028448930307
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1NC(=O)c1cn(C)nc1C(C)(C)C
",1.9409,0.8703536796,4.3324182575228924
"CN(C)C(=O)Cn1cc(NC(=O)NC[C@@H](O)c2ccc(F)cc2)cn1
",0.9655,0.733823887277,2.7299710295040267
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(C[C@@H](O)c2cccc(F)c2)C1=O
",2.9797,0.813275675457,2.9021428731463423
"COc1ccc(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)nn1
",2.7541,0.589243157597,2.201961404875997
"CCCNc1nnc(-c2ccc(Cl)s2)s1
",3.7419,0.882735358838,2.43394027443898
"CCc1noc(CN(CC)C(=O)c2ccc(Cn3nc(C)cc3C)cc2)n1
",3.15594,0.6320917761420001,2.365952884914945
"Cc1c(C(=O)N(C)Cc2ccc(F)cc2)[nH]c2c1C(=O)CCC2
",3.25342,0.929897421213,2.3469453018199875
"C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)Cc2ccc(OC)cc2)C1
",3.6423,0.648876145099,2.9555599112008863
"Cc1[nH]cnc1C[NH+]1CCCCCCC1
",1.06712,0.7586351966789999,4.107993258664058
"O=C(/C=C/c1ccccc1)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.6595,0.474690382286,2.2309340669062063
"O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2cccs2)CC1
",2.0523,0.7717681412620001,2.2346924356957256
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1CCCC1
",3.68564,0.890168275529,2.035369143603205
"Cc1ccc2c(c1)[C@@H](C)CCN2
",2.91412,0.611304995303,2.7957935011054773
"CCOc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1
",4.663119999999998,0.483132264508,3.5329718385944293
"COc1cccc(NC(=O)N[C@@H](c2nnc3n2CCC3)C(C)C)c1
",2.7517,0.87886449202,2.756010083054175
"Cc1cncc(C(=O)NC[C@@H]2CCC[C@H](C)C2)c1
",2.94612,0.8823982262919999,2.86581951623724
"CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCSCC1
",0.6976,0.7252990408419999,2.9557295805965116
"C[C@@H]1OCC[C@@H]1C(=O)NCCCC(C)(C)C
",2.3539,0.7494032174940001,3.3454383700764514
"CC(C)(C(=O)Nc1ccn(CCC(N)=O)n1)c1cccc(Cl)c1
",2.3282,0.850163496744,2.443069443303504
"CNC(=O)C[NH+](C)CCC(=O)Nc1c(N)cc(Cl)cc1Cl
",0.1649,0.573540954155,3.865616471571309
"CCCc1cc(=O)oc2cc(OS(=O)(=O)c3cccnc3)ccc12
",2.9082,0.517492908994,2.3502212655284804
"CON(C)C(=O)CCCOc1cccc(Br)c1
",2.6279,0.596869869612,2.101955943542684
"Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3occc3n2C)cc1
",5.30922,0.401930194308,2.4457341400727177
"C[C@@H](CO)C[NH2+][C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
",0.624,0.700020013811,4.4312758998428725
"CCN([C@@H](C)C(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1Cl
",3.68622,0.807874961627,2.4887782889964534
"O=C1COCC(=O)OCCOCCSCCOCCO1
",-0.1306,0.590548891485,3.602818070554827
"C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](CO)c1ccccc1F
",1.3868,0.757784334262,2.881918721816442
"CCCC[C@@H](CC)CNC(=O)N1CCn2c(nnc2-c2ccccc2)C1
",3.6867,0.801215998062,2.83561256038302
"CCc1ccc(/N=C2/NC(=O)[C@H](CC(=O)c3ccccc3)S2)cc1
",3.7411,0.820626167428,3.037539219390984
"Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
",3.3453,0.371457680268,2.6123358830596874
"C[C@@H]1C[C@@]1(O)c1ccc(C(F)(F)F)cc1
",2.9328,0.757933716891,2.964666690427592
"Cn1nc2c(cc1=O)C[NH+](Cc1ccn(-c3ccc(F)cc3)n1)CC2
",0.2463,0.761464864558,4.037988922480617
"[NH3+]C1(c2nc(Cc3cccnc3)no2)CCCCC1
",1.4567,0.913590631933,3.2172275149530893
"CC(=O)N1CCc2c1cccc2[N+](=O)[O-]
",1.5038,0.521316943608,2.2790062895356233
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)C1
",0.3883,0.656602575956,3.882278265943788
"CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(C(=O)[C@@H]2CCCO2)C1
",3.1671,0.733510659652,3.321866927509832
"Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cc2)c1
",3.91942,0.35710398075800004,1.9635976526476924
"C[C@@H]1CCOCCN1C(=O)Nc1ccc(F)cc1F
",2.6075,0.849470759002,2.5568480957210897
"NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
",2.8126,0.689508825818,2.131486171812673
"Cc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)nc2)s1
",2.92562,0.807740186225,2.3368377009209667
"CC[NH+](CC)C1([C@@H](NC)c2c[nH+]ccc2N)CCCC1
",0.5809,0.726440705675,5.4329499102668395
"Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCc3cccnc3)c(Cl)cc12
",3.23352,0.684258608402,2.7087456267686894
"CCc1cc(OCC(=O)[O-])nc(Nc2ccc(C)c(F)c2)n1
",1.35882,0.876150674107,2.755260053277551
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N[C@@H]1C[C@H](C)[NH+](C2CC2)C1
",1.56614,0.880642682155,4.2093644774562256
"COc1ccc(CNC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)cn1
",2.8629,0.830738916042,2.8193681749183206
"Cc1ccc(N(C(=O)C2CCCC2)[C@H]2C=CS(=O)(=O)C2)cc1
",2.82892,0.854739134367,2.9819651377835346
"Cc1ncsc1[C@@H]1N[C@H](C(=O)[O-])C(C)(C)S1
",0.68362,0.858849849033,4.602018692080031
"CN(C(=O)c1cc(F)cc(F)c1)C1CCCCCC1
",3.7596,0.725164473831,2.027217303466463
"COc1cc(Cl)c(NC(=O)C[C@@H]2C=CCC2)cc1OC
",3.652,0.821173662525,2.6193768333437646
"CC(C)CN(C)S(=O)(=O)c1ccc(O)c(N)c1
",1.2509,0.6360263051789999,2.229535462959438
"CCOc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)OC)n(C)c1C
",2.91292,0.740308812389,3.236223336534396
"CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)C2=CCCC2)CC3)CC1
",2.0261,0.7441372829080001,3.599021763424457
"Cc1cc(N)cc(C)c1S(=O)(=O)N[C@H]1CCCOC1
",1.34294,0.8297981409880001,2.869026866514881
"C[C@@H]1C(=O)N(Cc2cnn(-c3ccccc3)c2)C(=O)N1c1ccc(F)cc1
",3.3687,0.654419847849,2.70002883295718
"C[C@H]1CN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)C[C@H](C)O1
",4.1684,0.790033706317,2.634794641953162
"CCNC(=S)NNC(=O)c1cn(C)nc1C
",-0.14268,0.5120479434740001,2.4471155594270435
"[NH3+]Cc1ncc(-c2ccc(Cl)cc2)cn1
",1.5389,0.842689974546,2.657513798589248
"O=C(Nc1nnc(-c2ccsc2)s1)N1CCc2cc(F)ccc2C1
",3.9959,0.72507228322,2.45467170508892
"CN(CC(C)(C)O)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",1.1294,0.864971888568,3.522985686435373
"Cc1cccc(C(=O)N[C@H](C)c2ccccc2Cl)c1C
",4.44784,0.8494787218709999,2.128685999177929
"CC(C)C[C@H]([NH2+]C[C@@H]1CCCS1(=O)=O)c1cccs1
",1.9759,0.8780074840200001,4.590451958042018
"Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCCC3)nc12
",4.5655199999999985,0.388423915645,3.068527913371488
"C[C@H]1C[C@H]1C(=O)N(C)CCN(C)C(=O)[C@@H]1C[C@@H]1C
",1.2152,0.746744587684,3.6076541610926234
"O=c1[nH]c(CN2CCC[C@H](Cn3cncn3)C2)nc2ccccc12
",1.4268,0.7931731463580001,2.9266299160794738
"Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
",-1.2175,0.523655669168,3.821320416779772
"Fc1ccccc1/C=N/Nc1ncnc2[nH]cnc12
",1.938,0.557304829792,2.668843174293748
"COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2)cc1Cl
",3.0637,0.417382295819,2.502461742395937
"COc1cc2c(cc1NC(=O)CC(C)C)oc1ccccc12
",4.5792,0.732752236323,1.9930312976334084
"COc1ccc2oc(C)c(C(=O)N3c4ccccc4C[C@@H]3C)c2c1
",4.34122,0.6753846020630001,2.6649553319229518
"Cc1nc2cc([N+](=O)[O-])cc(N3CCOCC3)c2c(=O)n1C
",0.98672,0.6153793823920001,2.53404845176431
"O=C(COc1ccccc1F)Nc1cc(Cl)ccc1OCc1cc(=O)n2ccsc2n1
",4.145,0.431557425929,2.3354157174312657
"C[NH+]1CCCC[C@H]1CCc1n[nH]c(Cc2ccccc2)n1
",1.3953,0.881200311471,4.197996126967087
"C[C@H](NC(=O)N[C@@H]1CCc2ccccc21)c1noc(Cc2ccccc2)n1
",3.7081,0.7047605768649999,3.0287008636991306
"c1csc(-c2noc(Cn3ccnc3)n2)c1
",2.0429,0.696292510546,2.4167715522714097
"CCCCN1C[C@H](C(=O)N2C[C@H](C)O[C@H](C)C2)CC1=O
",1.2708,0.7890919426430001,3.229134244922462
"CC(C)c1nc(C[S@](=O)CCCCC#N)cs1
",3.20908,0.704026476533,3.4366930570152343
"CCC[NH2+][C@H](CSc1ccccc1)c1cscc1Br
",4.3174,0.7001715431300001,4.064613832625693
"CC[C@@H]([NH3+])Cc1nc([C@H]2CN(CC)CCO2)no1
",0.0258,0.825167932911,4.142494629359412
"COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)[O-]
",2.4954,0.479918071749,2.316407342054349
"C[NH2+][C@H](c1ccn(Cc2cc(COC)on2)c1)C(C)C
",1.5611,0.843612494741,4.114482053123982
"NC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)c(F)c1
",2.3854,0.8104212208849999,1.7643430293179032
"O=C1CCC2(CCN(C(=O)[C@@H]3CCCCO3)CC2)CN1Cc1ccccn1
",2.3819,0.81887531253,3.4854339537254244
"C[C@H](CC(=O)N1CCN(C[C@@H]2CCOC2)CC1)Cc1ccc(Cl)cc1
",3.0894,0.767620827971,2.9383729734807904
"COCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1cccnc1
",-1.0653,0.823933963991,4.131697837997463
"C[C@H]([NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1)C1CCCC1
",1.4131,0.779464526867,5.450404938539225
"O=C(NCCN1CCOCC1)NCc1ccc(Cn2cncn2)cc1
",0.4578,0.7780582295180001,2.1795077850331914
"COC(=O)Cc1nn(-c2ccc(C)cc2)c2c1nnc1nc(-c3ccccc3Cl)nn12
",3.2025200000000003,0.39498480414,2.703041992280012
"C[C@H](CN(C)C(=O)c1ccc(=O)n(CC(=O)N2CCCC2)c1)c1ccccc1
",2.3464,0.7724357569339999,2.7207707908497913
"Cc1cccc(C[NH+](CC/C(N)=N/O)C2CC2)n1
",0.07382000000000001,0.296902751711,4.3254148046035805
"NNc1nncc(-c2ccccc2)n1
",0.8242,0.546020556337,2.161178897136791
"Cc1ccc(C[C@@H](C#N)Sc2nc(N)c(C#N)cc2C#N)cc1
",2.94256,0.8594271755640001,3.194248132354732
"CN(C)c1nc(CNCc2ccccc2-n2cccn2)cs1
",2.6846,0.756689369946,2.447167347571373
"Cc1nc([C@@H]2CC[NH2+]C2)ncc1C(N)=O
",-1.06538,0.681088189166,4.3216713545584415
"Cc1csc([C@@H](C)NC(=O)c2coc(COc3ccc4ncccc4c3)n2)n1
",4.05772,0.510973129692,2.9578439489153534
"C[C@H](c1ccco1)N(C)C(=O)[C@H]1CCCO1
",1.978,0.7906978331450001,3.181294828037096
"O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S
",2.9412,0.569778863731,2.730685961451368
"OC[C@H](CC[C@@H]1CCCO1)c1cccc(Br)c1
",3.4842,0.881741734302,3.028171678642348
"CC[NH+](C[C@H](C)CBr)CC(C)(C)O
",0.6931,0.680674315505,5.251213235564721
"C[C@@H]1OCC[C@@H]1C(=O)Oc1ccccc1Br
",2.7795,0.615227339163,3.165242520344788
"O=C(NCc1ccc(F)cc1)c1cc(C2CC[NH+](Cc3cccs3)CC2)no1
",2.7677,0.665205653495,3.4162598898784227
"CC[C@@H](NC(=O)c1cc2cccc(Cl)c2o1)c1noc(C)n1
",3.65872,0.772131480015,3.0767576936148
"C#CCC[C@H]([NH2+]C)[C@@H]1CSCCO1
",0.0936,0.668656239654,5.3112147097661975
"c1ccc(SC2(C[NH2+]Cc3cccnc3)CC2)cc1
",2.4699,0.873763429598,3.2938560863816613
"CC[NH2+]C[C@H](Cc1cccc(F)c1)c1ccc(C)cc1
",3.04372,0.822742050674,3.2138293926265864
"CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)c1ccnc(Cl)c1
",2.8643,0.8529562244840001,2.7293197669701157
"C=CCN(CC=C)C(=O)[C@H]1CCCN1C(=O)C1CCCCC1
",2.7583,0.7041107536910001,2.864694914458472
"Cc1ccsc1C[NH2+]Cc1c(Br)c(C)nn1C
",2.12454,0.92486816284,3.6828862217750897
"C[P@](=O)(Nc1ccccn1)Oc1ccccc1
",3.3954,0.8256932581219999,2.7489972822732582
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)C1
",1.4629,0.620205875537,3.730819362041056
"C#CCNC(=O)c1ccc(NC[C@H]2CC[C@@H](C(=O)N(C)C)O2)nc1
",0.4923,0.7570279644269999,3.4962725665524896
"COC[C@]1(O)CCCc2ccccc21
",1.8569,0.779663939062,2.808758271996112
"CCc1nn(C)c(NC[C@H](OC)c2ccccc2Cl)c1[N+](=O)[O-]
",3.3437,0.606666902237,3.1495175691679176
"COc1ccc(N2C[C@@H](C(=O)N[C@@H](Cn3cnc4ccccc43)c3ccc(F)cc3)CC2=O)cc1
",4.0946,0.423141170318,3.0341404459426773
"Cc1cnc(Cl)nc1N[C@@H](CO)Cc1ccccc1
",2.45392,0.824119712025,2.674516117007977
"CSc1nc2ccccc2c(=O)n1CC(=O)[O-]
",-0.1317,0.576758445643,2.553764781513223
"COc1ccccc1C(=O)Nc1c(N2CCCC2)c2ccccc2oc1=O
",3.6541,0.6966115045479999,2.1801064352108033
"O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCCc2ccccc21
",2.5793,0.7424161019939999,2.9566730087444157
"CCC[NH+]1CCC(N(C)C(=O)NC[C@H](C)Oc2cccc(F)c2)CC1
",1.6917,0.790791602262,4.021606395008089
"[NH3+][C@H](c1ccccc1)c1nnc(-c2ccncc2Cl)o1
",2.1163,0.803094417286,3.242519662066764
"O=S(=O)(c1cccnc1)N1CCC(c2ccc(F)cc2)CC1
",2.789,0.8683018087819999,1.961675005538407
"CSc1nsc(NC(=O)C(C)(C)Oc2cccc(Cl)c2)n1
",3.7095,0.8147960721799999,2.5854579440395966
"CC(C)=CC(=O)N(C)CC(=O)N1CCCC1
",1.0334,0.6811240376729999,2.2736329118420717
"CN(CC1(CO)CC1)C(=O)[C@H](c1ccc(F)cc1)N(C)C
",1.6593,0.874782352966,3.0138579550877926
"COc1ccc([N+](=O)[O-])cc1OC(=O)/C=C/C(C)(C)C
",3.1111,0.274454097489,2.3800739956817125
"N#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21
",4.47708,0.507251819393,2.587918913392608
"Cc1oc(-c2ccco2)nc1C[NH+]1CCN(C[C@@H](C)O)CC1
",0.32432,0.8519557015710001,4.221894559974247
"Cc1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
",2.84432,0.5932039749970001,2.075358365458221
"NC(=O)C1=C(N)Oc2nc([O-])[nH]c(=O)c2[C@@H]1c1ccccc1Cl
",-0.3232,0.709887917558,3.5888428438931936
"C/[NH+]=C(/NCC(=O)OC(C)(C)C)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",-1.8281,0.297188925956,6.165613384413568
"C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12
",4.7085,0.654419294567,2.3640447244088922
"CCC[C@H](CNC(=O)N1C[C@H]2CCC[NH+]2C[C@@H]1C)C(=O)[O-]
",-1.3864,0.693837893802,5.402106066754191
"C=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2ccccc21
",3.1561,0.6711415243350001,2.950065582122344
"CC(C)(C)[C@H]1CCC[C@H]([NH+]2CCC(CC(=O)[O-])CC2)CC1
",1.4163,0.808662026057,4.969556339168678
"Cc1ccc2nc(C)cc(C(=O)NCC3([NH+]4CCCC4)CCCCC3)c2c1
",2.9630400000000003,0.8655228858339999,3.4996502221930514
"C[C@H]1C[C@@H]1CN(C)C(=O)c1cc(C(F)(F)F)ccc1NN
",2.719,0.660692437373,3.13672367941464
"[NH3+]CC1(O[C@H]2CCOC3(CCC3)C2)CCCCCC1
",2.4396,0.798940491397,4.379144316132465
"COC[C@@H](O)C[NH+]1CCC(NS(=O)(=O)c2ccc(C)c(F)c2)CC1
",-0.53298,0.634411448896,3.9634561546296574
"C[C@@H](CS)Cn1nc([O-])ccc1=O
",-0.1172,0.712051660494,4.06587732642269
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)N[C@H]1C[C@H]1c1ccccc1
",3.4647,0.803586929413,2.8001339339599842
"C[C@H](Cl)c1nc2cc(Br)cnc2n1[C@@H](C)C(=O)N(C)C
",3.1428,0.7803965405869999,3.5141713498218565
"COc1cc(OC)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1
",3.82922,0.726578158157,2.0483800766942353
"C=CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1
",2.5755,0.7616361965530001,2.2269445806661423
"Cc1c(Br)cccc1C(=O)N[C@@H](C(N)=O)c1ccccc1
",2.71392,0.8884943043870001,2.354464463234816
"CC(C)[NH+](CC(C)(C)CCC#N)C1CCC1
",2.16218,0.736616584128,4.552344952861096
"Cc1cccc(CS(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)c2ccccc2C)c1
",3.48414,0.8397228168240001,2.8320897155622387
"CO[C@H]1CCC[NH+](Cc2cccc(Cl)c2Cl)C1
",2.1871,0.8951305228859999,4.4042546652985495
"Cc1cc(N2C(=O)CN(Cc3cccs3)C2=S)ccc1Cl
",3.84362,0.770450731802,2.5039038551127426
"CC(C)(C)n1cc(C(=O)NC[C@H](O)COc2cccc3ccccc23)cn1
",2.9610000000000003,0.695573275726,2.783219113729041
"CCN(Cc1ccco1)[C@H](C[NH3+])c1cncn1C1CC1
",1.6161,0.84212564045,3.7185532792662617
"O=C(Cc1ccncc1)[C@H]1CCOC2(CCCCC2)C1
",3.3227,0.832520155678,3.465042667347495
"C[C@@H](O)CCN(C)C(=O)Nc1ccc(COC(C)(C)C)cc1
",3.2363,0.8344498657189999,2.690870495902727
"CCC[NH2+][C@@H](c1ccc(F)cc1)C(C)(C)N1CCOCC1
",1.951,0.873848142144,3.7604486470229763
"CC[NH2+][C@H](C=C(C)C)[C@@H](C)OC
",0.9394,0.622657473059,4.980095060498586
"C[C@H](C(=O)Nc1ccc(CC#N)cc1)N1CCN(c2nccs2)CC1
",2.35838,0.8921126652949999,2.6715543070960006
"O=S(=O)(CCC1CC1)NCC1(O)CCSCC1
",0.964,0.770991439478,3.0441101170287723
"COc1ccc(Br)cc1CC(=O)NNc1cc(C#N)cc(Cl)n1
",3.06358,0.59294833103,2.5113078018199886
"O=C1Nc2ccc([N+](=O)[O-])cc2C12OCCO2
",0.7465,0.583095966504,3.1653042681445296
"Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)NC2=S)c1C
",4.5338400000000005,0.367261837453,2.4188537030678603
"Cc1oc(-c2cccs2)nc1CSc1cccc(N)c1
",4.58602,0.540676827829,2.3746871481765823
"COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2cc(C)cc(C)c2)N=C([S-])N1
",3.22214,0.489535424451,3.6973960219214796
"C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)N[C@H](C)c1cnn(C)c1
",1.4181,0.718655870329,2.991494712611225
"Cc1cc(Cl)ccc1NC(=O)N1CCOC[C@H]1CC(C)C
",3.92722,0.887998875251,2.691962075966913
"CC[C@H](C)c1ccc(NC(=O)CN2C(=O)CC(C)CC2=O)cc1
",2.9237,0.8419636566769999,2.5772911955415445
"C/[NH+]=C(/NCC(=O)Nc1cccnc1)N[C@H]1C[C@H](C)N(c2ccccc2)C1
",-0.0669,0.452661903958,3.67440391215992
"COc1cc(F)c(NC(=O)NNc2ccc(F)c(F)c2F)cc1F
",3.5393,0.439792326518,2.390736709315462
"COc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)Nc2cc(C)ccc2C)c(OC)c1
",2.97224,0.792847331626,3.426739309108004
"CC1CC[NH+](CCCCNC(=O)Cc2c(F)cccc2F)CC1
",1.7185,0.7412667150560001,3.4267014297785687
"CSCc1ccnc(NCCNC(=O)C2CC2)c1
",1.8827,0.7438436007629999,2.248373797032638
"CC[C@@H]([NH2+]CC1CCS(=O)(=O)CC1)c1ccccc1OC(F)F
",2.1273,0.8241947572949999,3.8631125554316537
"N#Cc1cccc(CNC[C@H](O)c2ccccc2)c1
",2.38148,0.8591470091310001,2.2745075389194014
"COc1ccc(CNC(=O)N2CCC[C@H]2c2cccc(F)c2)cc1F
",4.0201,0.875943878182,2.466808044907486
"CN(C)C(=O)N1CCn2nc(CNC(=O)c3ccc4c(c3)OCO4)cc2C1
",1.039,0.8828384266429999,2.6057255622376214
"[NH3+]CC1(O[C@@H]2CCOC3(CCC3)C2)CCOCC1
",0.8958,0.8282710903280001,4.629887248304006
"N#C/C(=C\c1c(Cl)cccc1Cl)C(=O)NC1CCCCC1
",4.34928,0.636139047675,2.2469685226485967
"NC(=O)c1cc(NC(=O)CCCCO)ccc1Cl
",1.54,0.691110435419,1.7905441544063585
"CN1C(=O)N=C(O)[C@H](/C=N/CC[NH+](C)C)C1=O
",-1.6336,0.61417406657,5.001421960452223
"C[C@H](C(=O)N(C)[C@@H](C)Cc1cccs1)c1ccc2c(c1)OCCO2
",3.7124,0.805777836401,3.206922414597333
"COc1ccc([C@@H](C)C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1
",3.44762,0.887671522361,2.3564905061910224
"CC(C)(C)NC(=O)N[C@@H](c1ccccc1)c1ccccn1
",3.2687,0.8929659785959999,2.470712271534058
"CS(=O)(=O)CCSc1nnc(C2CC2)s1
",1.5522,0.762167194461,2.6460576966650784
"Cc1cccc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)c1
",4.18396,0.656563584485,2.1077843751185465
"CC[NH2+]Cc1ncoc1[C@]1(C)CCCO1
",0.7835,0.813702863733,4.9618708945533285
"Cc1ccccc1N1CCCN(C(=O)c2ccnc3ccccc23)CC1
",3.89572,0.6836101054449999,1.9032321210426064
"COc1cc(Br)c(C(=O)c2ccc(F)c(N)c2)c(OC)c1
",3.4186,0.6614621027350001,2.240574794521238
"COCCNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
",3.5864199999999995,0.712920466832,1.778282302317777
"CC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(Cl)s2)cc1
",3.6436,0.8206490715610001,2.506907015238168
"COc1ccc(F)c(NC(=O)NCCC[NH+]2CCC(C)CC2)c1
",1.6607,0.7030372832520001,3.319555630962
"CC(C)CNC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
",2.2286,0.884819527843,1.9204784985939207
"Cc1cccc(C[C@@H]2C[C@H](C)CC[C@@H]2O)n1
",2.72962,0.825192322306,3.2675423094947416
"CCc1nnc2sc(-c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)nn12
",4.7395,0.440602988445,2.2962406397788713
"CC[NH2+][C@@H](Cc1cccc(O)c1)[C@@H]1CCOC1
",0.9231,0.810353607001,4.057879056978299
"CCCN[C@@]1(C#N)CCC[C@H]([NH+](CC(C)C)C2CC2)C1
",1.89428,0.751104528139,4.999923895272113
"CC(C)Oc1ccccc1CCC(=O)N1CCc2nnc(C(C)C)n2CC1
",3.2062,0.7715645984,2.4074549092064434
"O=C(Nc1nc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)co1)c1ccco1
",2.9911,0.669794671,2.5181581236472823
"CCn1c(C[C@@H]([NH2+]C)[C@@H]2COCCO2)nc2ccccc21
",0.5759,0.892774449323,3.928313907547162
"CCC[NH2+][C@H](C=C(C)C)[C@H]1CCCOC1
",1.7212,0.69532434266,4.655015295668504
"CC[C@@H]1CCCCN1C(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
",2.8747,0.7096230301559999,2.7009614328803835
"COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)ccc1C
",2.71322,0.736610576207,2.4808940625148352
"CCc1ncc(C[NH2+]CCNC(=O)c2ccc(Cl)cc2)s1
",1.8523,0.7686892015710001,3.1101620819706297
"N#C[C@@H](C(=O)C1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cn1
",3.3619800000000004,0.821843233625,3.063587026489284
"CCN1C[C@@H](CN(C)C(=O)c2cccc(CN3CCCC3=O)c2)Oc2ccccc21
",3.1685,0.727715722923,2.8778239730672084
"COC[C@@](C)(NC(=O)c1oc2c(c1C)C(=O)CCC2)c1ccccc1
",3.39862,0.886905943196,3.1182852961069907
"C[C@H](NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1
",1.7147,0.677344787271,3.4157084072140598
"Cc1cccc(C[NH+]2CCC(c3nnc(Cn4ccnc4)n3C)CC2)c1
",1.33082,0.762900645459,3.6124687607187216
"O=C1NC[C@H](c2ccc(F)cc2)Cc2[nH]c(-c3ccc(CO)cc3)nc21
",2.7778,0.6749622595129999,2.9776150219214816
"O=C(Cc1ccc(F)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
",3.36,0.7386251189830001,2.174209297340365
"Nc1ccc(SCCSc2cccc(C(F)(F)F)c2)cc1
",5.1720000000000015,0.447533387295,2.234215980275716
"COc1ccc(CC(=O)Nc2ccn(Cc3cccc4ccccc34)n2)cc1
",4.2744,0.528033110697,1.9872726478521567
"c1nc(SC[C@@H]2CO2)c2[nH]cnc2n1
",0.8438,0.467010208665,3.3352864708704084
"O=C(C[C@H]1OC(=O)c2ccccc21)NCc1ccc(Cn2ccnc2)cc1
",2.8494,0.680439045549,2.7424200746269034
"O=C(NC[C@@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1cccc(F)c1
",2.1421,0.687745352564,3.8239171984378544
"Cc1cc(=O)[nH]c(-c2ccc(NCC(C)(C)NS(C)(=O)=O)nc2)n1
",0.88002,0.722100027916,2.8467480702622083
"CC(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)nc3)ccc21
",2.8963,0.8596639497499999,2.0684883695937053
"COc1cccc2cc(C(=O)N3CCC[C@H]3C[NH+]3CCCCC3)oc12
",2.1148,0.928546317388,3.85065546621086
"C[C@@H](C(=O)Nc1nccs1)N1CCN(C2=[NH+]CC(C)(C)S2)CC1
",0.0497,0.825491418348,3.860338465194968
"Cc1nc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cs1
",4.3917199999999985,0.798768570185,2.5949521092938017
"CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CC(=O)Nc2ccccc2OC)C1
",0.7795,0.690973479041,3.6783540723818895
"Cc1cc(CN2CC[NH+](Cc3cc(C)c(C)cc3O)CC2)on1
",1.20616,0.900920545996,3.646405808476792
"COc1cc(OC)cc([C@H]2CC[NH2+][C@H](C(N)=O)C2)c1
",-0.0015,0.82715114389,4.037185775168289
"O=C(C[NH+]1CCC[C@H]1Cn1cncn1)N[C@@H]1CCCCNC1=O
",-1.8897,0.627829931458,4.7341704842729415
"COc1cccc2cc(C(=O)NCC3CCN(c4nc5ccccc5s4)CC3)oc12
",4.6975,0.483593283634,2.344890815954974
"O=C(CN1CCS(=O)(=O)CC1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",0.9541,0.8415540747399999,3.3104697098755205
"C[C@@H]1CCc2cccc3c2N1CCC3
",2.7739,0.599901694393,2.7540114239660944
"CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
",1.4594,0.843933155149,2.596440496297712
"CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1
",-3.5291,0.521796877134,4.444993761671354
"C[C@@H]1Cc2ccccc2N1CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
",3.6684,0.577635521082,2.5182918220584884
"CCCOC(=O)c1ccc(OC)c([N+](=O)[O-])c1
",2.1702,0.448110604696,1.79532377247601
"COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21
",4.4299,0.493475222848,3.4040764040227147
"CCN1C(=O)/C(=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
",1.3864,0.509273842996,2.558606054205097
"COc1cccc(CNC(=O)NC[C@@H]2CCC[C@H](C)C2)c1O
",3.0263,0.774287158143,2.8776066329524426
"CCN[C@H](c1cc(F)ccc1F)C(OC)OC
",2.2343,0.78150053279,3.048056943729815
"CCC(=O)Nc1cccc(C(=O)N(C)c2cc(Cl)ccc2OC)c1
",3.9737,0.859717570387,1.9727279088851244
"Cc1cc(F)cc(S(=O)(=O)NC(C)(C)c2nccs2)c1
",2.80422,0.937795071163,2.7329798979555395
"COc1ncccc1CNC(=O)Nc1ccc(-n2cncn2)c(F)c1
",2.1317,0.743461018039,2.293916620792027
"CC(C)(C)c1ccc(/C=N\NC(=O)C(=O)Nc2cccc(Br)c2)cc1
",3.8354,0.450897321317,2.0838177913605875
"Cc1ccccc1OC1CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)C1
",1.59552,0.855474971785,2.7201168823547306
"CC(=O)N[C@@H]1CCCN(C(=O)CN[C@@H](C)c2ccc(Cl)cc2)C1
",2.1177,0.868142923857,2.7797167987395195
"C#CCNC(=O)NNC(=O)[C@@H](C)Oc1ccc2ccccc2c1
",1.5707,0.59755629009,2.703100358686092
"CC(=O)c1cccc(SC[C@@H]2Cc3ccccc3S2)c1
",4.6983,0.575020113973,2.903353349069418
"C[C@@H](NC(=O)c1ccc(N(C)C)c(F)c1)c1ccc(NC(N)=O)cc1
",2.8733,0.77323388681,2.4738936736118387
"Fc1cccc2c1CC[NH+]1CC[NH2+]C[C@H]21
",-1.1152,0.567608685952,5.6429412197444275
"CCc1noc(CC)c1CC(=O)N[C@H]1CCC[C@@H]([NH+](C)C)C1
",0.9138,0.833574800644,4.366198688437942
"CC[C@H](C)S(=O)(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",-0.0774,0.6760047632709999,4.712933022711282
"CC(C)CCC(=O)NC[C@@H]1Cc2cccc(-c3cncnc3)c2O1
",2.9995,0.877405262677,2.9285077812638907
"CN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)Sc2ccccc2NC1=O
",3.8015,0.821051005164,2.8160665293295843
"COC(=O)/C=C/Sc1nncn1C
",0.5939,0.412610891074,2.9933935961626723
"COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)ccc1O
",1.5418,0.526357706205,4.342243883145606
"Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F
",2.6666,0.733059646927,2.039913408123533
"Cc1nnc(SC[C@H](O)c2ccccc2F)n1Cc1ccccc1
",3.59962,0.6775078249850001,2.576363968554862
"COc1ccc(-c2csc(CN3CCN(C(=O)C4(c5cccs5)CCCC4)CC3)n2)cc1
",5.0364,0.488790375678,2.5744506130997
"C[C@@H](Cn1ccnc1)[NH2+]Cc1nncn1C1CCCCC1
",1.1319,0.8779328738259999,3.92880103378329
"C[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",3.794,0.6948706321420001,3.047524896557713
"O=C(NC[C@H]1CCCOC1)c1ccc([N+](=O)[O-])cc1
",1.7512,0.6681450490749999,2.403034065725928
"O=C(Nc1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccco1
",3.6638,0.653768799716,1.9265569322911027
"COc1ccc(OC)c(C(=O)NC[C@]2([NH+](C)C)CCC[C@@H](C)C2)c1
",1.527,0.836673108763,3.8090930028326273
"COC(=O)c1ccc(Cn2ncc(N3CCc4ccccc4C3)cc2=O)o1
",2.2339,0.661723185207,2.4904946008912763
"COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
",3.07304,0.6224282575119999,2.8830643504311912
"CN1CCN(S(=O)(=O)c2ccc(F)cc2F)[C@H](c2ccccc2)C1
",2.6422,0.849764047691,2.5849886877681603
"CC(C)[NH2+]Cc1ccc(S[C@H](C)CCO)c(F)c1
",2.1605,0.748914686484,3.9189288579787784
"CCCN1CCO[C@H]([C@H](O)C[C@@H](C)CC)C1
",1.8943,0.759451997626,3.5707364353688678
"CN(C)C(=O)CCNC(=O)N(C)Cc1cccc(Cl)c1
",1.9597,0.90809917406,2.024385026160669
"CCc1c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cnn1-c1ccc(F)cc1
",2.6012,0.45080618268,2.5943388591633005
"Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c1
",3.67922,0.907473042914,2.165925205940388
"Cc1cc2c(N3CCC(N(C)c4ccccc4)CC3)ncnc2s1
",4.10492,0.6923593800550001,2.4115804962977108
"C[C@@H]1C[C@@H]1NC(=O)c1cc2cc(Cl)ccc2o1
",3.2244,0.874220490036,2.852717942712625
"Cn1c(C[NH2+][C@@H]2CCC[C@@H](S(C)(=O)=O)C2)nc2ccccc21
",0.9925,0.925603632618,4.079642613101326
"CCc1ccc(OCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
",4.5296,0.705684138779,1.8492747380087984
"CN1C(=O)C[C@@H](Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)C1=O
",0.6403,0.494429390438,3.049581969866116
"CSc1cccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)c1
",3.71122,0.450301233201,2.5458370023267416
"O=S(=O)(c1sccc1Br)N1C[C@H](O)[C@H](O)C1
",0.2367,0.834984497887,3.5141521446739468
"O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)N1CCC[C@H](CCO)C1
",1.1935,0.7307262624549999,4.338285934492382
"NC(=O)[C@@]1([NH2+]C2CC2)CCC[C@@H]1CCSc1ccccn1
",1.3138,0.754563596353,4.41012151158247
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S[C@H]2NN=NN2c2ccccc2)c1C
",3.81414,0.730515445205,3.8399396883062713
"CC(C)Oc1ccccc1NC(=O)Cc1cccc(F)c1F
",3.9332,0.877946557451,1.8878144038450169
"COc1ccc(NC(=O)[C@H](CC(=O)[O-])Cc2ccccc2)cc1
",1.6326,0.849842435207,2.5417521930056197
"CC1(C)Cc2cccc(OC3CC[NH+](Cn4c(=O)oc5ccccc54)CC3)c2O1
",2.3918,0.7373988351649999,3.56213085558716
"CC[C@@H](C(=O)Oc1ccc(OC(F)(F)F)cc1)c1c(C)noc1C
",4.28924,0.574014949425,2.9621301944360034
"O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.1344,0.6621396646450001,2.07612222379419
"O=C(c1ccc(Cl)cc1Cl)N1CCOC12CCN(c1ncccn1)CC2
",3.2525,0.7715104187899999,3.07058179115225
"CCCCNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1
",3.98932,0.6979285070610001,2.2334090714724724
"CCc1ccc(C2=CCN(C(=O)C[C@H]3COC(=O)C3)CC2)cc1
",2.8179,0.797779804843,2.9571470396973893
"O=C(N[C@H]1CCc2ccccc21)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",4.0309,0.646759424339,2.590596447564229
"CC[NH2+]C[C@H](Cc1cccc(F)c1)c1ccc(Br)cc1
",3.4978,0.812309259087,3.2961241294686907
"C[C@@H](O)c1ccccc1Sc1cccc(F)c1
",4.0302,0.8527275672169999,2.4672561912214537
"CC(=O)Nc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1
",3.85804,0.441628480297,2.3901899303935554
"C[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)ccc2O)[C@H](C)CO1
",3.2324,0.927595502005,2.9004520526063837
"Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1
",3.6671,0.585967234677,2.152010525916829
"CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)CCc1nc2ccccc2[nH]c1=O
",1.0774,0.905450006057,4.003615583614575
"CN(Cc1ccc(N(C)C)cc1)Cn1nc(N(C)C)sc1=S
",2.8955900000000003,0.7496065677879999,2.648275664879064
"C=C(C)CN1CCN(C(=O)c2c(C)oc3ccc(O)cc23)CC1
",2.78072,0.87996007281,2.3885681383584494
"O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccc(Br)cc1F
",3.5902,0.6997396268070001,2.035947155310339
"CCn1c(=O)n(CCC(=O)Nc2cc(OC)c(Cl)cc2OC)c2ccccc21
",3.5223,0.639451451517,2.154265532828344
"C[C@@H](NC(=O)NCCc1ccc(N(C)C)cc1)C(=O)NC(C)(C)C
",1.8975,0.748348480031,2.5239346729862997
"CC(C)CNC(=O)CNC(=O)c1ccc(F)cc1
",1.3277,0.839423592104,1.6242292407485888
"Cn1nc2n(c1=O)CCN(CCOC1CCCCCC1)C2
",1.1368,0.791456933081,2.720416382096735
"Cc1nc(C)c([C@H](C)NC2=[NH+]CCCCC2)s1
",1.46364,0.844651671799,4.220675421990683
"Cn1c(C[NH+]2CCN(c3ccccn3)CC2)nc2ccccc21
",0.8734,0.792379820387,3.283896334059806
"COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(N2CCOCC2)n1
",1.3537,0.799386110947,2.4624775588838634
"Cc1nc(C(=O)N2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)cs1
",3.91184,0.659307237563,2.861368733867831
"CCc1csc([C@@H]2CCCN(Cc3c[nH]nc3-c3cccnc3)C2)n1
",3.8702,0.7320433738500001,3.3295696917113866
"CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C)C2
",3.8949,0.833588471532,2.673576098331063
"COc1ccccc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N
",2.8680000000000003,0.31014352641,2.118430434443164
"CCCC[C@H](Br)C(=O)Nc1nc2ccc(N(C)C)cc2s1
",4.2545,0.742076532121,2.8437350202639937
"CN(C(=O)c1ccncc1Cl)[C@H]1CCN(c2ccccc2)C1=O
",2.6125,0.866904576836,2.7578927847215957
"COc1cccc([C@]2(CC#N)CCOC(C)(C)C2)c1
",3.4356800000000005,0.817351266518,3.131518342455488
"CC(C)CNC(=O)N1CCC[C@@H](C(=O)N2CC[C@H](c3ccccc3)C2)C1
",3.0801,0.8893300008600001,2.8481227444393262
"CCOc1ccc2[nH]c(-c3cc(N)cc(C)c3C)nc2n1
",3.22264,0.711842225891,2.5929252371205656
"CC(C)c1cc(C(=O)NCCCN2CC[NH+](C)CC2)on1
",-0.2518,0.7346237929230001,3.5614284965729777
"C[NH+](CC(=O)N1CCN(c2cc(C#N)ccn2)CC1)Cc1ccccc1
",0.31678,0.862787002329,3.448002098844558
"C[C@@H](NC(=O)c1cccs1)C(=O)N1CCOCC1(C)C
",1.5038,0.928297144178,2.9840258593177893
"CC1CC[NH+](Cc2cccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1
",2.7313,0.526655050436,3.145105044662662
"Cc1cc(CN(C)C(=O)[C@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)on1
",3.07612,0.751864120424,2.8497571704092017
"CC(=O)Nc1cc(C(=O)NCc2ccccc2F)nn1-c1ccccc1
",2.8998,0.735152032416,2.0320272025613733
"Cc1ccc(N)c(-n2nnc3ccccc32)c1
",2.3111200000000003,0.646147930139,2.0442486854512314
"COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1
",4.8532,0.635316971229,1.5606034843155427
"CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)Cc1ccc(OC)cc1
",4.3272,0.672544729113,2.5292798016014952
"Cc1ccc2ncc(C(=O)Nc3ccc(CC[NH+](C)C)cc3)c(=O)n2c1
",0.94222,0.7295472011509999,2.9195506696533347
"CCCN1C(=O)/C(=N/NC(=O)COc2cccc(C)c2C)c2ccccc21
",2.95934,0.7926813135870001,2.219203694631544
"Cc1cccc(NC2CCN(C(=O)NCCCc3cccc(F)c3)CC2)[nH+]1
",3.16692,0.755708551041,2.996312352370566
"COC(=O)c1nn(CN(C)Cc2ccc(C)s2)c(=O)c2noc(C)c12
",1.93894,0.644340185582,2.83379371109303
"CC(C)([NH3+])Cc1nnc2ccncn12
",-0.3127,0.7340150134540001,3.4328521833252736
"Fc1ccccc1COCC1(CS)CCOCC1
",3.0689,0.819114894383,2.6465396863469444
"O=S(=O)(NCC[C@H]1C[C@@H]2CC[C@H]1C2)N1CCOCC1
",0.9793,0.831954633444,4.163609270219831
"COCc1cc(N2CCC(c3[nH]ncc3-c3ccccc3C)CC2)ncn1
",3.70552,0.727600204007,2.60656179435993
"C[NH2+]C[C@H](C)C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-2.3735,0.543860632832,5.409039053680789
"CC(C)(NCc1cccs1)c1ccc(F)cc1Cl
",4.5655,0.8287076632870001,2.376261272145761
"Cc1cccn2cc(CC(=O)Nc3ccccc3S(C)(=O)=O)[nH+]c12
",1.64652,0.787700421309,3.226765984242601
"Cc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)[C@@H]1CCCc2ccccc21
",3.59602,0.436531091273,2.7157224499015484
"OC[C@H](C[C@@H]1CSc2ccccc21)c1ccccc1Cl
",4.6955,0.8444297890420001,3.2734441639953213
"O=C([O-])[C@@H]1[NH2+]CCc2[nH]c(-c3ccc(N4CC[NH2+]CC4)cc3)nc21
",-2.6294,0.603873969705,4.9186778529313555
"C[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)CCO1
",3.4013,0.918339364979,2.60784484229751
"Cc1nn(C)c(=O)c(C(=O)N2CCCC[C@H]2C(=O)[O-])c1C
",-0.85826,0.740257342608,3.2580249880548244
"Cn1cc(C(c2ccccc2OCC(=O)[O-])c2cn(C)c3ccccc23)c2ccccc21
",3.9789,0.400681916365,2.783085989887576
"Cc1cc(NC(=O)C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)no1
",2.32112,0.7607573398690001,2.5165401993873453
"CCOC(=O)[C@H](C)NC(=O)C(C)(C)CC(C)C
",2.1265,0.729742999674,2.809261960452224
"Cc1noc(-c2ccnc(NCCNC(=O)c3ccccc3)c2)n1
",2.28192,0.6773809503399999,2.147886430363645
"O=C(OC1CCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.7948,0.762231539484,2.305365835664226
"COc1ccc(NC2=NCC(=O)N2c2ccccc2)cc1
",2.5099,0.938933143603,2.181728361920189
"Cc1c(C(=O)NC[C@H](C)N2CCc3ccccc32)cnn1C(C)C
",2.95342,0.910283038548,2.9058598703169536
"CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OC[C@H]1CC1(Cl)Cl
",4.3094,0.521321265746,2.6487094834599425
"C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nnc2n1CCC2
",2.7341,0.939474234746,2.667479863123962
"COC(=O)c1cccc(OC(=O)/C=C/c2ccccc2)c1
",3.092,0.484935090677,1.7867582358167835
"COc1ccc2c(c1)[C@H](N)[C@H]([NH+]1CCC[C@H](C)[C@H]1C)CC2
",1.7131,0.876790843893,4.783150306100267
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCc2ccc3ccccc3c2)C1
",3.7188,0.831555812896,3.338205454938437
"C[NH+](Cc1ccc(C(=O)NC2CC2)cc1)Cc1cc2c(cc1Br)OCCO2
",2.3274,0.7381137264569999,3.4863501116784583
"CC(C)(C)N1C[C@H](NC(=O)NCCc2cccc(F)c2)CC1=O
",2.0668,0.8955792072750001,2.7938098768602253
"C[S@](=O)c1ccc(CNC(=O)Nc2cnc(-c3ccccc3)s2)cc1
",3.8692,0.692158723104,2.8622369994036934
"COc1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
",3.4463,0.594353344725,2.1475021156841763
"CNC(=O)c1cccc(NCC(=O)N2[C@@H](C)CCC[C@H]2C)c1C
",2.55602,0.895160414924,2.9330087630252333
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@@H]1COCC[NH2+]1
",-0.7662,0.810019810346,3.85509529144564
"O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N1C[C@@H]2CCCC[C@H]2C1
",3.3368,0.88466721347,3.0597591337166694
"Cc1ccc(NC(=O)Cn2cnnn2)c(OCc2ccccc2)c1
",2.19922,0.7540120781820001,2.0236646721218867
"COC(C)(C)C[C@@H](C)Nc1ccc(Cl)c(C#N)n1
",3.22218,0.87612979863,3.2682819584497347
"COc1ccc(Br)cc1[C@H]([NH3+])c1ccc(SC)cc1
",3.5109,0.846044207553,3.1109032481158643
"CCOC(=O)C1CCN(C(=O)Cn2nc3c4ccccc4nc(C(C)C)n3c2=O)CC1
",1.9693,0.582948375736,2.53833765585704
"Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1
",4.27146,0.670657457373,2.0458251116823263
"Cc1cc(C)c(C(=O)C[n+]2ccn(C)c2C(=O)c2cccs2)cc1C
",3.41326,0.51048031946,2.9950070890194507
"O=C(c1cccc(-n2cccn2)n1)N1CCC(COc2ccccc2)CC1
",3.1985,0.688886515981,2.2337861541457134
"C[C@H](C(=O)Nc1ccc(F)cc1F)N1CC[NH+](CCc2ccccc2)CC1
",1.735,0.8143867147130001,3.4436302315585783
"Cc1cccc(CN(Cc2cccc(C)n2)c2cc(Cl)nc(C)n2)n1
",4.05206,0.623858764322,2.632366512449664
"Cc1ccccc1CC[NH2+]C[C@@H](O)c1ccc(F)c(F)c1
",2.11272,0.789298216326,3.393220485354135
"Cc1nc(C)c(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(=O)[nH]1
",2.37048,0.755156995994,2.421517951002123
"CC(C)C[C@@H](O)[C@@H]1CCCc2cccnc21
",2.9085,0.840438723723,3.33251021265248
"Nc1nnc(/N=C/c2cccc([N+](=O)[O-])c2)s1
",1.7791,0.5100879111509999,2.6478521587636337
"CC[S@](=O)CC(=O)N(Cc1ccccc1)[C@H](C)C1CC1
",2.5823,0.772760925996,3.1698694208074745
"CCCO[C@@H]1CCCC[C@H]1C[NH3+]
",1.2137,0.687979214241,3.891077325861306
"CO[C@H]1C=C[C@@](C[NH3+])(OC)O1
",-0.8701,0.571999425529,5.1876189966783
"Cc1ccc(C(=O)N2CCC[C@H](c3nccnc3Oc3cccnc3C)C2)cn1
",3.69554,0.658101200067,2.998121289143881
"O=C(Cc1ccc[nH]1)Nc1ccccn1
",1.5909,0.798872720894,2.2472652866360843
"O=C(NC[C@@H]1COCCO1)[C@@H]1C[C@@H]1c1cccc(F)c1
",1.4608,0.91651394879,3.2454664995643725
"Oc1cccc([C@H]2c3[nH+]c[nH]c3CCN2Cc2ccnn2-c2ccccc2)c1
",2.8678,0.574238915559,3.739171412616313
"Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C
",2.7452400000000003,0.751257026444,4.5038394965297766
"C[C@H](C(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1Cl
",3.7943,0.8771169260930001,2.4200079665676544
"COc1ccc([C@H]2CCCCC[NH+]2Cc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
",2.4163,0.7420490450980001,3.808810056291162
"Cc1cnc2n(c1=O)C[C@H](C(=O)Nc1nc3c(C)cccc3s1)CS2
",2.8304400000000003,0.695347734517,3.2704505151133354
"CC(C)(C)c1ccccc1NC(=O)Cn1ccc(=O)c2sccc21
",3.9992,0.7557240338269999,2.402467247158789
"O=C(Cc1ccc(F)cc1F)NC1CCN(c2cccc(F)c2)CC1
",3.4316,0.899106634568,2.033335093164725
"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]C[C@@H]1CCN(CC(F)(F)F)C1
",-0.0616,0.72874511855,5.480879354812573
"Cc1cc(F)ccc1CCN1C(=O)CNC(=O)[C@H]1C
",1.02352,0.898250342987,2.8676981682900298
"COc1cccc(NC2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c1
",3.9018,0.859795134075,2.734100012192909
"O=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c[nH]c3ccccc23)[NH2+]1
",0.9766,0.5184190114580001,4.067402056726312
"CC1(C)C(=O)N(C[C@@H]2CO2)C(=O)N1C[C@H]1CO1
",-0.1732,0.521430654524,3.701388319144705
"Cc1c(C(=O)NNS(=O)(=O)c2ccccc2F)oc2ccccc12
",2.50362,0.7083712323219999,2.1517733321186068
"Cc1oc(C)c(C(=O)Nc2cccc3cn[nH]c23)c1C
",3.33346,0.735550513073,2.3913979382485806
"CC1(C)[C@@H]2CC[C@@]1(C(=O)NNC(=O)c1ccncc1)c1nc3cc(Cl)c(Cl)cc3nc12
",3.9478,0.550284963459,4.282758849298227
"CC(C)c1cc(C(=O)NCC#Cc2ccccc2)c2cnn(C(C)C)c2n1
",3.9171,0.69369968441,2.5658840590040146
"CC[C@@H]1CC[C@H]([NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
",1.779,0.924366067833,4.496810622704016
"NC(=O)[C@@H]1CN(Cc2ccc(OCC(F)F)cc2)CCO1
",1.0166,0.8634876056949999,2.741399885614891
"C[C@@H](NC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccc(C#N)cc1
",4.6242800000000015,0.666909045662,2.5504207487337105
"CC[NH+](CC)CCC(=O)[C@H]1CCOC2(CCCCC2)C1
",1.9998,0.811740292241,4.710635297554043
"O=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(Br)o1
",4.2982,0.655886599151,2.289480951666631
"COc1ccc(NC(=S)N[C@H]2C=C(c3ccccc3)N=N2)cc1
",3.8146,0.813859061752,3.0154430735143185
"COCC(=O)Nc1cc(C(=O)NCCC(C)C)ccc1Cl
",2.7008,0.809538449552,1.8399715556548413
"O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccc2c(c1)-c1ccccc1C2
",2.2141,0.436417842883,2.5805860184269207
"CNC(=O)COc1cc(C)c(Br)c(C)c1C
",2.49916,0.925732824316,2.263234189634046
"COC(=O)CNC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",-1.5378,0.452128493217,4.2432926063970955
"Cc1cc(=O)c(C(=O)N2CCC[C@H](Cn3cc(CC4CCCCC4)nn3)C2)c[nH]1
",2.95002,0.832879747988,3.2625037067262994
"O=C(Nc1ccccc1)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
",3.6471,0.51763496264,2.1547473503363825
"CCN(CC)C(=O)[C@]12C(=O)Oc3ccccc3[C@H]1[C@@]2(C)C(=O)c1ccc(F)cc1
",3.5859,0.327653552418,3.6738408710522514
"O=C1OC(c2ccccc2Br)=N/C1=C\c1cccc([N+](=O)[O-])c1
",3.7018,0.34570141672300003,2.306309003743065
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC[C@@H]1CO
",-0.0595,0.7322278470360001,4.092405186028667
"CC(C)COc1ccc(CNC(=O)C(C)(C)N2CC[NH+](C)CC2)cc1
",0.9465,0.782452220912,3.2867977244709583
"CC[C@H](C)[NH2+]CCNc1c(C)cc(C)cc1C
",2.38566,0.728655508455,3.745150589214764
"Fc1cccc(-n2ccc(CN3CCO[C@@H](Cn4cccn4)C3)n2)c1
",2.1089,0.715955988252,2.991051812293508
"N#CC1(C(=O)OCc2coc(-c3cccs3)n2)CCCC1
",3.5302800000000003,0.788627305381,2.8276627881496985
"C[NH+](C)[C@@H](CNC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccco1
",1.1639,0.723266441044,3.904579092073562
"O=C(NC[C@@]1(O)CCSC1)c1ccc(N2CCCC2)nc1
",1.2796,0.887189873959,3.070565859069056
"NC(=O)c1cn[nH]c1NC(=O)CCOCc1ccccc1
",1.054,0.670289744743,2.314317466586015
"O=C([O-])[C@@H](c1ccccc1)[NH+]1CCN2C(=O)NC[C@@H]2C1
",-2.2301,0.695149781871,4.844896836015581
"Cc1cccc([C@H]2CCCN2Cc2c[nH]c[nH+]2)c1C
",2.78274,0.894372049715,3.91588851794038
"COc1cc(C)ccc1OC(=O)c1ccc(C(N)=O)cc1
",2.32172,0.691328903873,1.650978633694768
"CC(C)(Nc1ncc(N)cc1Br)C(N)=O
",1.1021,0.7783601110680001,2.766647911703325
"O=C(Nc1ccc2c(c1)COC2)C(=O)N[C@H]1CCCC[C@@H]1O
",1.075,0.722942257059,3.107236303282113
"Cc1nc2cc(NC(=O)C(=O)NCc3cccc(N(C)C)[nH+]3)ccc2o1
",1.27122,0.695202934024,3.3185664757650315
"Cc1nc(CCCN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cs1
",2.99042,0.8373947660500001,2.774629330707309
"Cc1ccc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc1-n1cnnn1
",1.91224,0.73424360581,2.7208400990521597
"CC[C@@H](C)N(CC(=O)[O-])C(=O)c1ccc(F)c(F)c1F
",1.0945,0.7721886373289999,3.2499380970800282
"CCOC(=O)c1c(N)oc2c(-c3ccc(Cl)cc3)c3c(C(=O)OCC)c(N)oc3cc12
",5.0172,0.39470369871,2.8892512885755632
"CCC(CC)[C@@H]([NH2+]C)[C@@H]1CN(CC)CCO1
",0.7051,0.739140418962,4.332224408456675
"CC(C)(C)n1cnnc1SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
",3.5022,0.69314242732,2.9555669458191134
"Cc1ccsc1-c1nnc(C2CC[NH+](Cc3ccccc3Cl)CC2)o1
",3.72242,0.734943538976,3.587339750402143
"C[C@H](OC(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1)c1cnc2ccccc2c1
",3.8405,0.475800412688,3.0278667760652462
"CC(=O)c1ccc(N2C(=O)[C@@H](C(C)C)NC2=S)cc1
",2.1349,0.681028701245,2.742182783674646
"CC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)s1
",3.094,0.708352172917,3.3664898721385597
"Fc1ccc(OCc2ccc(/C=N/n3c([S-])nnc3C(F)(F)F)o2)cc1Cl
",4.0494,0.341556847732,3.2035819618380224
"O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(N3CCCC3)ncn2)CC1
",1.7679,0.8082538131389999,2.2731541619008464
"CCCC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2ccccc2Cl)c1
",4.9613,0.652811756199,2.286093867535561
"COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
",4.3197,0.501945362154,2.8323715022148708
"Cc1cccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c3[nH]c3ccccc43)c2=O)c1
",0.59802,0.476361132327,3.955902190772373
"O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)s1
",2.265,0.831328270518,2.7319157946383856
"Cc1ccc([C@H]([NH3+])[C@H](C)Sc2ccncc2)cc1
",2.85382,0.851445784541,3.5427634076399546
"CC[NH+]1CCC[C@H]1CNC(=O)N(C)Cc1nccn1C(F)F
",0.4868,0.818679669525,4.717639041527475
"CC[C@@H]1CC[C@]2(C[NH+]=C(N)N2Cc2cccs2)C1
",0.9079,0.864853398749,4.914408281552699
"N#C/C(=C\c1ccc[nH]1)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1
",3.00688,0.628286998671,2.8286852926778017
"O=C(C=C(C1CC1)C1CC1)N(Cc1cccnc1)C[C@H]1CCCO1
",3.3356,0.7086645750759999,3.1590723297588754
"Cn1c([S-])nnc1CC1=N[C@H](NC(=O)CCc2ccccc2)SC1
",1.4838,0.798070281848,3.9450241692237578
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(OCC(C)C)CC1
",1.56162,0.582452580467,3.449891369955907
"COc1ccc(CCNc2nc3ccc(Br)cc3s2)cc1
",4.722,0.68066421266,1.92664362043217
"CCC[NH+]1CCCN(Cc2cnc3nc(C)cc(C)n23)CC1
",0.8467399999999999,0.924001546771,4.379287966567654
"C[C@H](O)CCC(=O)NC[C@H]1CCC[NH+](C)C1
",-0.8117,0.6041651848690001,4.661177694110126
"O=C(N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)[C@@H]1COc2ccccc2O1
",3.4639,0.339429022366,2.7338767239852704
"O=C([O-])CCNC(=O)C1CCCC1
",-0.5672,0.662016400467,2.4648320577011344
"CCCCOC(=O)/N=C1\N=N[C@@H](c2ccco2)S1
",3.7699,0.754835760353,3.925380035372811
"COC(=O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",1.4217,0.714107039908,3.6637729924405846
"Cc1cc(NC(=O)[C@H](C)Sc2nnc(N3C[C@@H](C)C[C@@H](C)C3)n2Cc2ccco2)on1
",3.81742,0.531973085902,3.6960939363502057
"Cc1[nH+]c(SCc2cc([O-])n3ncc(C#N)c3n2)n(C2CCCCC2)c1C
",2.70452,0.643558905164,3.9311045832166425
"CN(C(=O)N[C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)C1CC1
",2.4836,0.836943481917,3.2021804269550502
"Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C
",4.76532,0.567020286571,4.114005594809466
"C[C@H]1CN(Cc2cc(Cl)ccn2)C[C@H](C)S1
",3.0608,0.7997623730760001,3.3531317511140184
"CC[C@@]1(C)Cc2ccccc2/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N1
",3.87712,0.7319660894750001,3.3308305766336286
"Cc1cc(=O)n(C)cc1NC(=O)c1ccc(N2CCCC2)nc1
",1.94122,0.945716210418,2.245175039246023
"Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)N(C)CC[C@@H](C)O
",2.9020200000000003,0.7337795580040001,2.604809825490649
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Nc2cc[nH+]cc2)cc1
",3.0539,0.809070244082,4.214472554379301
"Cc1ccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
",2.2871200000000003,0.824977140045,2.5825494440690253
"COc1cccc([C@@H](C)CC(=O)NNC(=O)c2cccnc2)c1
",2.045,0.8317737474250001,2.4584516012896422
"Cn1ncc2c(N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)ncnc21
",2.6236,0.608256780748,2.901504618946312
"CC(=O)N[C@H](CC(=O)N(C[C@H]1CCCO1)[C@@H]1CCSC1)c1ccccc1
",2.767,0.790467635241,3.438091015917763
"C[C@@H]1CC(C(=O)Nc2c(F)cccc2F)C[C@@H](C)O1
",3.1069,0.8841104370110001,2.9936887281659423
"CC[C@@H](C)C[C@@H](C[NH2+]C1CC1)c1ccc(C)cc1
",3.2406200000000003,0.7483346179279999,3.9490476248345248
"C[C@@H]1OCC[C@@H]1C(=O)NNc1ncnc2ccsc12
",1.5594,0.840889632464,3.6546095619475447
"C[NH+]1CCN(C(=O)c2cccc(NC(=O)c3ccncc3)c2)CC1
",0.3044,0.873004023063,2.917760563187344
"CCCN1C(N)=[NH+]C[C@@H]1c1cccc(C)c1
",0.15702,0.7781985849449999,3.763746930883075
"C[C@H](C[NH+](C)CC1CCOCC1)c1cccc(Br)c1
",2.4939,0.876339225282,4.072065552623537
"Cc1cc(C)cc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1
",3.38794,0.918811757622,1.7867705966321594
"COc1c([C@H]2CCCN2C(=O)c2cccc3c2OCO3)c(C)nn1C
",2.44312,0.8560767874169999,3.1046125952866834
"CN(C)C(=O)N1CCN(C(=O)CN2CCN(c3cccc[nH+]3)CC2)CC1
",-0.5515,0.754099156858,3.1110411318753033
"COc1ccccc1N[C@H](C)c1nc(Cc2ccc(Cl)cc2)no1
",4.4955,0.682764373142,2.539290389959545
"C[C@@H](NCc1ccc(Cl)cc1)c1nc(-c2ccncc2)cs1
",4.7093,0.7036987624250001,2.538260322336884
"Cc1nc2cccnc2n1-c1ccc(C(=O)NCc2ccccn2)cc1
",3.05392,0.610890998403,2.106909044119531
"COc1ccc(NC(=O)N2CCCC[C@H]2CN2CCCC2=O)cc1F
",2.8431,0.902687497397,2.68330533634844
"CC(=O)Nc1ccc(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
",2.97084,0.619093999304,2.0194030157403624
"COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C)cc2C)cc1OC
",4.12624,0.7229230885860001,2.387226771554621
"O=C1C[C@@H](C(=O)NCC(=O)OC2CCCCC2)c2ccccc2N1
",2.1045,0.831495548893,2.775335206013056
"C/C(=C/C(=O)N[C@@H]1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1
",2.412,0.854475689889,2.9347716280122995
"CC(C)(CO)[NH2+]C[C@@H](O)COc1ccc(F)cc1
",-0.1003,0.659327458258,3.558962766926972
"COc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccc(C)cc4)nc3c2)cc1
",4.66642,0.422689921278,2.0116797525534484
"CC[C@]1(C)Cc2nc3sc4c(=O)n(CCc5ccccc5)cnc4c3cc2CO1
",4.4903,0.480085802936,3.2433910693636623
"Cc1ccc(Sc2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)c(C)c1
",3.94734,0.73847357513,2.1335209105662454
"Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccco2)c1
",4.27652,0.567948077954,2.2304514056250024
"C[C@H]1CCN2C(=[NH2+])[C@@H](c3ccccc3)[NH+]=C2C1
",-0.8901,0.6755360152850001,4.565877487119586
"CCOCCO[C@H](C)C(=O)Nc1ccc(Br)nc1C
",2.53262,0.615075085427,2.8653123694734615
"CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccccc1
",2.7952,0.7291314438959999,2.1814834827230487
"CCCO[C@@H]1CCCN(C(=O)CC(=O)Nc2ccc(C)cc2C)C1
",3.04964,0.805342631488,2.6057475855867587
"OC[C@H]1C[NH+](Cc2ccc(F)cc2F)C[C@H]1CN1CCOCC1
",-0.0798,0.818542736703,4.358161299427936
"O=C(Oc1ccccc1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",3.1247,0.762793118196,2.0006926473583992
"O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
",2.8047,0.7821540479269999,3.0610777485988527
"CCOc1cccc2cc(-c3cc(=O)oc4ccc(C)cc34)oc12
",4.91332,0.481500807464,2.282181967869617
"Cc1cc(F)ccc1CCNC(=O)c1sccc1Br
",3.93062,0.8661076257420001,2.1058242700847494
"CCC[C@H]1CN(C(=O)c2csc(I)c2)CCO1
",2.9938,0.763326433567,3.193668691221452
"O=C(Cl)c1cc(=O)n2ccsc2n1
",1.135,0.677771449053,2.7766359038549795
"CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1
",2.2656,0.464785852155,3.8842835424122857
"O=C(NCCCO)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1
",0.8805,0.5633546023839999,4.0202636722955605
"CSC[C@H]1CC[NH+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C1
",-1.4209,0.7380204853899999,5.599708556029366
"Cc1ccc(CC(=O)Nc2ccc(NC[C@@H]3CCCO3)c(F)c2)cc1O
",3.61182,0.718938625132,2.6207211258715852
"Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N(Cc1ccccc1)C(=O)CCl
",5.12132,0.613677931369,2.8754230219214816
"COc1cccc(OCCNC(=O)Nc2ccc(OC)cc2Cl)c1
",3.5577,0.731109021404,1.8215119895103784
"COC(C)(C)CNC(=O)C(=O)Nc1ccc(SC(C)(C)C)cc1C
",3.36532,0.617760966137,2.6174371995944132
"CO[C@]1(C)C[C@H](N(C)C(=O)NC[C@H](C)Cn2nc(C)cc2C)C1(C)C
",2.98104,0.849377996497,4.0663315038894865
"O=C(Nc1cn[nH]c1)N1CCC[C@@H]1Cc1cccc(F)c1
",2.7878,0.906462196943,2.794779982650393
"COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3CC=CCC3)ccc2N2CCOCC2)cc1
",3.6274,0.583414038173,2.8419335900016893
"CCCC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CN(Cc3ccccc3)CCO2)C1
",1.7947,0.8318118236409999,2.9338175216273767
"Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(C)(=O)=O)c1
",3.41956,0.7493107690880001,2.305686260861277
"CS(=O)(=O)N1CCC(NC/C(Cl)=C/Cl)CC1
",1.319,0.857592155599,2.875786042432411
"CCS[C@@H]1CC[C@@H](NC(=O)c2ccc(C)c(S(N)(=O)=O)c2)C1
",2.04642,0.860797272312,3.1325881714139814
"O=C1CCC[C@@H](Oc2ccc([N+](=O)[O-])c3ccccc23)C1
",3.6385,0.6207177494520001,2.726485152889989
"CC(=O)Nc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)nn1
",3.2892,0.772262575549,2.1198837798798014
"CN(Cc1ccc(C[NH+](C)C)cc1)C(=O)Nc1ccccc1F
",2.1341,0.874274845121,2.7265765518199885
"Cc1ccc(C(=O)N[C@@H](C(=O)Oc2ccccc2F)C(C)C)cc1
",3.49412,0.659585070777,2.2810981126716157
"CC[NH+]1CCC(NCc2ccc(F)cc2)CC1
",0.9825,0.8093560691339999,3.3880405221859244
"COc1ccc(CC[C@@H](C)NC(=O)Nc2cccnc2-n2cccn2)cc1
",3.4187,0.6584809332320001,2.643271636307676
"CCC[C@@H]1CC[C@]2(C)[C@H]3[NH+]=c4ccccc4=C3CCCN2C1=O
",0.5109,0.8654474417,4.729431229497866
"COc1ccccc1CNc1nc2nc(CNc3ccc(C)c(Cl)c3)cc([O-])n2n1
",3.39252,0.46034132744,2.824469918248031
"Cc1ccc([C@@H](C)NC(=O)N2CCC(OCC(C)C)CC2)o1
",3.49562,0.885279805103,2.850088723188083
"C[C@@H](NC1=[NH+]CCC1)C(=O)[O-]
",-3.0127,0.465357427783,5.61806186875505
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)cc1F
",3.3821,0.820502297453,2.1779886043214045
"C[C@]1(c2ccccn2)C[NH+]=C(N)N1C[C@H]1CCCO1
",-0.8133,0.781257870091,4.2745371143951
"CC(C)CN(C)C(=O)c1ccccc1I
",3.0192,0.7764875090889999,2.0303404264962257
"Cc1noc(C)c1CN(C)C(=O)c1ncccc1OCC(F)(F)F
",2.89974,0.828039880542,2.5853028631616155
"C[NH+](C)C[C@H]1CCCC[C@H]1NC(=O)CCC1CCCC1
",1.7763,0.769878138848,3.824201905165221
"Cc1ccccc1[C@@]1(C(C)(C)C)CCC[NH2+]1
",2.59362,0.74399213714,4.00680154626769
"COc1ccc(OCCNC(=O)N[C@@H]2CCC[C@@H]([NH+](C)C)C2)cc1
",0.8289,0.65672910684,3.592627391972899
"O=[N+]([O-])/C=C/c1c(F)c(F)c(F)c(F)c1F
",2.6295,0.260716287198,2.8999567305078067
"CC(C)(NC(=O)N1CC[NH+]2CCC[C@@H]2C1)C(C)(C)C(=O)[O-]
",-1.3864,0.712261183496,5.232318654439615
"CCCNC(=S)c1ccccc1N
",1.9439,0.5735088177409999,2.170062826931904
"COc1cc(F)cc(CNC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)c1
",3.7432,0.6596163425530001,2.455753810848293
"O[C@H]([C@@H]1CCOC2(CCOCC2)C1)[C@@H]1CSCCO1
",1.4551,0.841681448508,4.857597167271603
"CCONC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
",2.6657,0.8598956546269999,2.6306498743754023
"CC1(C)CN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1(C)C
",3.5775,0.8703550006990001,2.4966659518957077
"COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccs2)c1
",4.0907,0.3993288599580001,3.255126351776834
"CCc1nn(C)c(Cl)c1C[NH+](CCO)CC1CC1
",0.4231,0.771840890175,4.477372500050991
"COC[C@H](C)[NH+]1CCN(Cc2noc(C(C)C)n2)CC1
",-0.0716,0.815719739851,4.321182877299806
"O=C(NC1CC1)c1cc(F)ccc1[N+](=O)[O-]
",1.6261,0.631356861331,1.8671710155987784
"COc1cccc(OC)c1[C@H](Br)[C@@H](C)c1ccccn1
",4.3385,0.7295981986839999,3.0262042909373434
"CC1=NN(c2ccccc2)[C@H](C)[C@@H]1/C=N/NC1[NH+]=c2ccccc2=[NH+]1
",-2.1396,0.468471952992,4.9618446278538135
"CC(C)[C@@H]([NH3+])[C@H](C)c1ccc(F)cc1
",2.1957,0.769526394778,3.467742447736411
"CC[NH2+]Cc1cnn2ccccc12
",0.4176,0.737573716813,3.634258778348906
"O=C1CC[NH+](Cn2c(=O)oc3cc(Cl)ccc32)CCN1
",-0.3898,0.8223854095890001,4.200414008011201
"C=CCCC[C@@H]([NH2+]C)[C@H]1CN2CCC[C@@H]2CO1
",0.7677,0.556898766598,4.722296585531707
"COC(=O)Cc1csc(NC(=O)NC2CC2)n1
",1.1425,0.80069813451,2.1321788567996394
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@@H](C)c3cccc(F)c3)C2)c1
",3.1661,0.744775619008,3.170955796308161
"C[C@H]([NH2+]CCO)c1cc(F)cc(F)c1
",0.5815,0.7499768455670001,4.011392563494088
"N#C[C@]1(NC(=O)c2ccc3[nH]c(=S)oc3c2)CCSC1
",2.61947,0.830957283498,3.6187200808856943
"CNc1nnc(SC[C@@H](O)c2ccccc2)s1
",2.4055,0.81490570111,2.7042459478933534
"Cc1cc2c(cc1CN1CCc3[nH]c[nH+]c3[C@@H]1c1ccc(Cl)nc1)OCO2
",3.06202,0.697577252765,3.926366131102073
"O=C1C[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(Cl)cc1
",3.7211,0.364244468681,2.8650893403242392
"COc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2c(C)cc(C(C)(C)C)cc2C)cc1
",4.55154,0.7153502186599999,2.760604156276747
"COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1
",2.5648,0.591520797176,3.8832313959100895
"COc1ccc([C@H]2C/C(=N/O)C(C)(C)O2)cc1
",2.7654,0.629531997555,3.0748812730545136
"C[C@H]1CC[C@](O)([C@]2(C#N)CCOc3ccccc32)[C@H](C)C1
",3.4176800000000003,0.842373880793,4.024003391755315
"CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(OC(C)=O)c(OC)c1)N2
",4.1967,0.424758090546,3.4026984551198947
"CC(C)Oc1ccc(C(=O)NC[C@H](O)c2ccc3c(c2)CCO3)cc1
",2.8721,0.841196337494,2.5307012193386877
"CC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1
",1.866,0.885851905102,1.8435693055154692
"CC(C)CC[NH+](C1CCCC1)[C@H]1[C@H](C)C[C@@H](C)C[C@H]1O
",2.6555,0.793057114679,5.073877946272288
"CSCC[C@H](C)NC(=O)NC[C@@H]1CCC[C@H](O)C1
",1.9783,0.697560068941,3.3470234139844783
"CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1
",0.1703,0.6697365733039999,3.950237758077384
"CCCCN(C(=O)CCl)[C@H](C)CC
",2.6524,0.608762633868,2.7266975720594058
"Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1
",4.18112,0.6847152764229999,1.9885379100661356
"CCOc1cc(CN(C)C(=O)c2sccc2C)ccc1OC(F)F
",4.32882,0.7111160805750001,2.2708314053886203
"C[C@H]1C[C@@H]1NC(=O)c1ccnc(C2CC2)n1
",1.4922,0.842307515918,3.1616642685965357
"COc1ccc2c(=O)c(Cc3c[nH]c4ccccc34)coc2c1
",3.8737,0.604667740073,2.203192356211492
"Cc1ccsc1C(=O)NNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
",1.89644,0.630906180507,2.4652583833956694
"CSC1(SC)[C@H](Oc2ccccc2)C(=O)N1C1CCCCC1
",3.9887,0.579095971275,3.4185824720621585
"CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc[nH]1
",5.4774,0.5971569954479999,3.2715374834599427
"Cc1nc(C)c(CC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(=O)[nH]1
",1.53534,0.8955465133670001,2.9112908691688504
"COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)o1
",3.2472,0.621176274802,2.190064767927204
"CCc1ccc([C@H](CC)[NH2+][C@@H]2CCCC2(C)C)cc1
",3.8422,0.802068091436,4.025330332497751
"O=[N+]([O-])c1ccccc1N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",2.121,0.689708606311,3.7685231103426258
"O=C(Nc1ccc(Br)cc1)Nc1nc[nH]n1
",2.2112,0.791482595749,2.6110090104653896
"CCc1nc(NC(=O)c2cn(C)nc2C(C)(C)C)sc1C
",3.29722,0.929849375828,2.605624389662939
"Cc1n[nH]c(SCC(=O)N(C)Cc2ccccc2Cl)n1
",2.51722,0.8608200375280001,2.546981729457372
"Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C
",5.47054,0.328974532875,2.5781388120303643
"CNC(=O)c1nn(C)c2c1C[C@H]([NH+]1CCC(C)CC1)CC2
",-0.0482,0.826597953347,4.4221164436331435
"COc1ccc(C[C@]2(C)OC(c3ccncc3)=NN2C(C)=O)cc1
",2.5894,0.864346065249,3.1082460559048526
"CC(=O)c1cccc(OC[C@H]2COc3ccccc32)c1
",3.4442,0.779953849484,2.51208730132406
"C[C@H](NC(=O)COc1cccc([N+](=O)[O-])c1)c1cccc(Br)c1
",3.6135,0.598533087525,2.3610601515855
"CCC1CCC(O)(CNc2ncncc2N)CC1
",1.802,0.76389994517,2.80516565223626
"COc1ccc([C@@H]([NH2+][C@@H](C)c2ccc(F)c(OC)c2)C2CCOCC2)cc1
",3.6352,0.783845663514,3.672658688153159
"C/C(=C/CCCl)c1ccc(F)cc1F
",3.997,0.6467976619520001,2.5314741079593444
"O=C(Nc1cccc(Cn2cccn2)c1)C(=O)NC1CCCCCC1
",2.7089,0.660532134245,2.1196284753758
"CCOC(=O)C[C@@H](C)CNC(=O)c1ccccc1
",2.0057,0.788486309841,2.1898532661420433
"Cc1nn(CC(=O)Nc2cnc(-c3ccccc3)s2)c(=O)c2ccccc12
",3.4671199999999995,0.5788415875240001,2.2847567310687893
"Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1
",3.4591199999999995,0.803579999491,2.326247167659228
"CCC(=CC(=O)N[C@H](c1ccc(Cl)cc1)c1noc(C)n1)CC
",3.98342,0.78332221105,3.2789541419701163
"CCCN1CCO[C@@H](c2noc([C@H]([NH3+])CC)n2)C1
",0.5459,0.8469128303650001,4.117739878228189
"Cc1nn(C)c(C)c1CCC/[NH+]=C(/N)Nc1ccc2c(c1)CCC2
",0.96564,0.441804276554,3.1747882338542706
"Cc1ccccc1COC1CCN(C(=O)c2ccc(F)cc2C)CC1
",4.26394,0.7975143533769999,2.0250898060574656
"C/[NH+]=C(/NCCc1ncc(C)s1)N[C@H](C)c1ccccc1Cl
",1.65422,0.579028632666,3.6373482643344026
"Cc1cccn2c(=O)c(C(=O)Nc3cccnc3Cl)cnc12
",2.30362,0.737548399584,2.2184734812562357
"COc1ccccc1-c1cc(CN(C(=O)CCCl)C2CC2)no1
",3.4701,0.711654435819,2.386819062914661
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)Nc1cn[nH]c1
",2.4353,0.808766864558,3.904476865380243
"COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21
",3.3597,0.6029173436649999,2.1468887661223452
"Cc1ccc(NC(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-]
",2.52402,0.466030241059,2.9408559166246033
"CC[C@@H](C#N)[C@H](O)c1ccoc1
",1.86278,0.748049943865,3.9089863756350622
"CC(C)(C)OC(=O)N1CCC(c2c(C(=O)[O-])cnn2-c2ccccc2)CC1
",2.3503,0.828374380418,2.5807505772226356
"CC(C)Cn1c(=O)c(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)nc2ccccc21
",4.743,0.449165377088,2.2643435727997807
"Cn1cc(Br)cc(NC(=O)N[C@@H](CO)c2ccco2)c1=O
",1.5959,0.7821744837479999,3.0506228186724837
"CC(=O)Nc1c(C)cc(NC(=O)Cc2ccc(Cl)nc2)cc1C
",3.4914400000000003,0.8235753736120001,2.1105727400068
"Cc1cc(NC(=O)NC[C@H](O)c2cccc(F)c2)no1
",1.97722,0.802476372932,2.5903839762009055
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1
",3.19484,0.5471575803000001,3.2235834139763417
"C[C@@H](NC(=O)N(C)Cc1ccncc1)c1cccc(Br)c1
",3.7467,0.88826746006,2.480355296305897
"CCc1c(C)nn([C@H]2CC[C@]([NH2+]C(C)C)(C(N)=O)C2)c1C
",0.98324,0.8609260495200001,4.400661786307746
"CN(C)C(=O)c1cc([C@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)nc2ccccc12
",0.8869,0.7205419868459999,3.1032118547887717
"Cc1cccc2[nH+]c(CNC(=O)c3cc(F)ccc3[N+](=O)[O-])cn12
",2.03912,0.58915511718,3.303744399856837
"CC(C)c1cc(C(=O)NCc2ccc([S@](C)=O)cc2)n(C)n1
",2.2109,0.921340247573,2.915197197336885
"Cc1cccc(-c2[nH]ncc2CN2CC[C@@H](C[NH+]3CCCCC3)C2)c1
",2.27582,0.878448485471,3.89219692663862
"O=C(Nc1ccc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1)c1ccco1
",2.7156,0.872726797651,3.905779115319508
"Cc1ccc(OC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1C
",2.90864,0.637842086937,2.5294055581672956
"O=C1[C@@H]2CCC[C@@H]2N1CN1CCN(c2ccc(F)cn2)CC1
",1.3111,0.798455237598,3.2035277867985963
"CN(CC1CC1)C(=O)C[C@H]1C[NH2+]CCO1
",-0.7929,0.6954968720839999,4.258091134778221
"COc1ccc(-c2cccc3cc4c(c(OC)c23)OCO4)cc1
",4.2527,0.695190044358,2.1640759383010444
"CCO[C@H]1C[C@H]([NH+](C)Cn2ncc3ccccc3c2=O)C1(CC)CC
",1.8525,0.8393929863580001,4.437040454938434
"CC(=O)N1c2ccccc2C(CBr)=CC1(C)C
",3.61,0.706155493115,2.761041832676677
"COCc1ccc(CNC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
",2.3076,0.8354194310490001,1.820205479076126
"O=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H](C[NH+]2CCCC2)C[C@@H](CO)C1
",2.1029,0.839127247506,3.8415165239930777
"COc1ccc(C[NH+](C)CC(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
",0.65914,0.769891654316,3.4377859807232087
"O=C(NCc1cccc(OCC(F)F)n1)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2
",2.4823,0.809598254231,4.507731841514875
"C[NH+]1CCN(c2ncnc(NCCc3ccccc3)c2N)CC1
",0.0481,0.747642604392,3.2158111851437527
"N#Cc1ccccc1C[NH+]1CCC([C@H](O)Cc2ccccc2)CC1
",1.95678,0.8892007022149999,3.709942248535752
"CC[C@@H]1CCCCN1C(=O)NC[C@@H](c1ccccc1)N1CCOCC1
",3.034,0.882163963924,2.8781445224797384
"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)N3CC[C@H](CO)C3)ccc21
",1.23,0.8313399088660001,2.9116176037992965
"O=C(NCc1cccnc1)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
",1.5901,0.747089021886,2.8284213404496885
"CC[C@@H](CO)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",2.5065,0.653820365281,2.8170714962111525
"C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC(OCc2ccc(F)cc2)CC1
",3.059,0.629609722232,3.6415531425036014
"C[C@H]1CCC[NH+]1CC(=O)Nc1cccc(OC(F)F)c1
",1.2937,0.865758036127,4.118307312915366
"COc1cc(F)cc(NNC(=O)C[C@H](O)c2ccccc2)c1
",2.4011,0.7169742821799999,2.585837842498176
"O=C(NCc1ccccc1Oc1ccccc1)N[C@@H]1C=C[C@H](CO)C1
",3.2151,0.697585435755,3.099855586757924
"C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1-c1ccccc1
",4.0188,0.473459928619,2.293519024335517
"Cc1ccc([C@@H](C)[NH2+][C@H](C)CCc2ccco2)cc1
",3.23372,0.833364232942,3.69508606544405
"C[C@H]1C=N[C@H](NC(=O)[C@@H]2CCCN(C(=O)CCC3=c4ccccc4=[NH+]C3)C2)S1
",-0.8242,0.7109110501549999,4.8148324899201835
"CCOc1cc(C[NH+]2CCN(C)C(=O)C2(C)C)cc(Cl)c1OC
",1.3828,0.889047769304,3.931498178880785
"C[C@@H]1CN(C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)CCO1
",2.3169,0.8925544893200001,2.8710724317689813
"O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCc2ccccc21
",4.8948,0.5315399875419999,2.3310775497562446
"COC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccccc1C(F)(F)F
",3.3811,0.8304385218179999,2.8973444333876213
"Cc1nccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1
",0.28072,0.82479526477,3.368310795351774
"CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)O[C@@H]2CCOC2)cc1
",3.2456,0.777974813292,3.2197251760965515
"CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@@H]3CCCN(c4nc5ccc(OC)cc5s4)C3)nc21
",4.2094,0.501080726601,3.3802526612447785
"O=C(CCCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S)Nc1ccc(C(=O)[O-])cc1
",3.0292,0.462356274444,2.6495614853555267
"Cc1ccc(Cl)cc1NC(=O)CC1([NH3+])CCC1
",2.14162,0.855154952591,2.7308903276599534
"Cc1ccc(F)cc1NC(=O)[C@H](C)[NH+](C)CCc1ccccc1
",2.2185200000000003,0.844155345645,3.4436593468164443
"C[C@H]1CN(CCCNC(=O)C(F)(F)F)C[C@H](c2ccsc2)O1
",2.5785,0.838556331119,3.3880746026876256
"Cc1cc([C@H](C)[NH2+][C@@H](C)c2nc3ccccc3n2C(F)F)c(C)o1
",4.02684,0.738229064286,4.001852443392068
"CCc1cccc(NC(=O)C(=O)N2CCO[C@@H](c3ccccc3C)C2)c1
",3.09602,0.853012358611,2.6647743483248068
"Cc1csc(N(C)C(=O)C[C@H](O)c2ccc(Cl)cc2)n1
",3.19142,0.929384325191,2.84822529987723
"NC(=O)c1cc(NC(=O)[C@@H]2CC=CCC2)ccc1Cl
",2.7337,0.830385712843,2.56994969223778
"CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2ccccc2)CC1
",3.519,0.754040495689,2.7106333526411373
"O=C(CCc1ccccc1O)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",0.1356,0.766683787446,3.6633474228054763
"Nc1ccc(-c2nc(-c3cnccn3)no2)cn1
",1.1708,0.7253441068359999,2.4203138294752233
"CC(C)Oc1ccc(C(=O)NC[C@H](O)c2c(F)cccc2F)cn1
",2.6104,0.848087473782,2.733344965818468
"CN(Cc1ccc(F)cc1Cl)C(=O)c1c(O)cccc1O
",3.1625,0.902416469373,2.1410598147641533
"C[C@@H](CNC(=O)Nc1ncnn1C)[NH+]1CCc2ccccc2C1
",-0.0337,0.763113554233,4.38473423755071
"CCN(C(=O)CNc1ccc(F)c(C(=O)N(C)C)c1)C1CCCCC1
",3.1206,0.847233194379,2.280673978651558
"Cc1cc(C)n(C2C[NH+](C[C@@H](O)COc3ccc4c(c3)OCO4)C2)n1
",0.10814,0.7976322283949999,3.8364617827189695
"C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(NC(=O)c2cccnc2)cc1
",5.7646,0.228681288787,2.3439399666061598
"O=C(CCNc1ncccc1F)NCc1ccncc1
",1.7341,0.848055246388,2.0760542569298988
"CCc1nn(C)cc1C[NH2+]CCOc1ccccc1Cl
",1.7783,0.796960473187,3.2704623540958906
"O=C(NC[C@@H](C(=O)[O-])c1ccccc1)c1nnn[n-]1
",-1.9077,0.705665955277,4.16616739905926
"CC(=O)N1CCC([NH2+]CCOc2ccc(Cl)cc2)CC1
",1.2931,0.8422266073289999,3.0386534472132998
"C[C@H]1C[C@H](C)CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1
",2.055,0.85880408908,2.6902951596799536
"O=C(Nc1ccc(Cl)cc1F)N1C[C@H]2CCCC[C@H]2C1
",4.133,0.798285596581,2.7934116217644114
"CC(C)NC(=O)NC(=O)[C@H](C)Sc1nnc2n(C)c3ccccc3n12
",1.9358,0.6976822825360001,2.897254641544162
"C[C@H](CNC(=O)c1ccnc(OC2CCC2)c1)C[C@@H](C)O
",2.1497,0.810336752776,3.1322624399644337
"COCC(=O)N1CC[NH+](C)Cc2ccccc21
",-0.3057,0.7899050223180001,3.819572537375299
"CC[C@H](NC(=O)C[C@@H](O)c1cccc(F)c1)c1ccc2c(c1)OCCO2
",3.2879,0.816360586905,2.984582203898785
"CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1
",4.88232,0.570273681193,2.7490731009235603
"Cc1ccc(S(=O)(=O)C[C@H](C)[NH+]2CCCC[C@@H]2C)cc1
",1.6145200000000002,0.924661677677,4.270143475691691
"CCc1cccc(CC)c1NC(=O)[C@H](CC)Sc1nnc(C)n2c1cc1occc12
",5.41812,0.390221929105,3.3061492303543814
"O=C(CSc1ncnc2c1cnn2-c1ccccc1)N[C@H]1CCS(=O)(=O)C1
",1.2109,0.510072329099,2.8990029972544207
"N#Cc1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc(C(F)(F)F)cn2)c1N
",4.71378,0.647932835563,2.554819521966369
"Cc1ccc(C(=O)N[C@H](C)c2noc(Cc3ccccc3)n2)cc1[N+](=O)[O-]
",3.36802,0.518654100302,2.681774174457784
"CN1CCO[C@@H](C(=O)c2ccccc2Cl)C1
",1.8533,0.743000257081,2.718140777036922
"Cc1cc(N2CCN(C(=O)Cc3cccc(O)c3)CC2)nc(C(C)C)n1
",2.50532,0.912398258218,2.259320532667033
"C=CCSCC(=O)N[C@@H](C)C(=O)OC
",0.5833,0.40924241076,2.889415673243514
"CCOc1cc(/C=C(/C#N)C(=O)N2CCCC2)ccc1OC(F)F
",3.21608,0.581962019234,2.3638819429108
"Cc1noc([C@@H](OC(=O)CC2CCC2)c2ccccc2)n1
",3.20082,0.777809582889,2.8519082298130662
"C[C@@H](O)CCC(=O)N1Cc2ccccc2C1
",1.6898,0.846795339815,2.511445392421537
"CN(Cc1ccncc1)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
",3.3762,0.663608779271,2.129962774638182
"COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cc(Br)ccc1OC
",3.5387,0.565630347509,2.4938945828361714
"C[C@@H](NC(=O)NCc1cc2ccccc2o1)[C@@H](O)c1ccc(Cl)cc1
",4.0075,0.6219179108039999,2.90129215007884
"COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)CC2)c1
",2.5801,0.602950486021,3.1205983120745997
"C#CCNC(=O)c1ccccc1NCc1ccccc1[N+](=O)[O-]
",2.5699,0.486689683683,2.1494725540389226
"C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1
",-0.3431,0.624824086817,3.954073757859123
"C[C@@H]1C[C@H]1[NH2+][C@@H]1CCCC1(C)C
",1.5369,0.649888376211,5.108388087861939
"CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCCC2)cc1
",1.1743,0.837619195055,3.628705824662424
"O=C(Nc1nnn[n-]1)c1ccc(OCC(F)F)nc1
",0.12,0.843199532002,3.6529976614732353
"CN(Cc1noc(-c2ccccc2)n1)C(=O)c1nc2ccc(F)cc2[nH]1
",3.0242,0.603856986683,2.398063951002122
"COc1cccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O
",-0.4367,0.643574592893,4.73759901343903
"CC[C@@H](C)[C@](C)(O)CNC(=O)/C=C/c1ccc(N2CCOCC2)cc1
",2.4497,0.7443795824539999,3.2411716547994716
"Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1C[C@@H](C)c2ccccc21
",4.6657199999999985,0.700359305034,2.9887238285742868
"C[C@@H]1CC([NH+]2CCC[C@H](C(=O)N(C)C)C2)C[C@H](C)C1
",1.1942,0.808471299936,5.125633219203647
"O=C([O-])[C@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3
",2.2637,0.661905120767,5.294846683811225
"C[C@@H]([NH2+]CCOCc1ccc(Cl)cc1)C1CC[NH+](C)CC1
",0.7332,0.726839122641,4.6332020759669135
"CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CSc1nnnn1C
",2.487,0.752053463531,3.1730428356085483
"CC(C)([C@@H](O)Cc1csc2ccccc12)N1CCOCC1
",2.9155,0.934466403616,3.124248229813067
"Cc1ccc(S(=O)(=O)OC2CN(C(C)(C)C)C2)cc1
",2.18302,0.8002533122050001,2.3353467896783653
"ClCc1cc(Cl)ccc1OCc1nccs1
",4.1143,0.752858529137,2.2701889435757567
"CCOc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cn1
",3.1227,0.748706532914,2.173904640941688
"CCCCC[NH2+][C@](C)(C(=O)[O-])C(F)(F)F
",-0.1891,0.660243271,4.563020400249591
"CCNC(=O)COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1OCC
",3.0929,0.729341309199,2.1710012865133472
"CC(C)(C)CC(=O)NCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1
",4.6232,0.7402571421940001,1.932542951002123
"CCCCc1nc(C[NH2+][C@@]2(CO)CCc3ccccc32)no1
",1.3096,0.817482982691,3.85482402425996
"O=C(N[C@@H]1CC[NH+](C2CC2)C1)c1ccncc1Cl
",0.2844,0.845371188661,4.410363407639954
"CCC(C)(C)NC(=O)[C@@H](Sc1nnc2n1CCCCC2)C(C)C
",3.426,0.790830357826,3.1687285581789078
"O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)Nc1ccc2c(c1)OCO2
",2.1843,0.6967779631209999,2.2748448523549705
"CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+](C)Cc1ccccc1
",1.1193,0.6921604054549999,4.9575820435823355
"C[C@H]1Cc2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)ccc2N1S(C)(=O)=O
",2.5417,0.7860244665199999,2.6222999155175093
"Cc1c(C(=O)NNc2ccccc2Cl)cnn1C(C)C
",3.18272,0.838654347906,2.289013138048782
"Cc1cccc(C(=O)/N=C(/NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)c1
",3.98876,0.612970987013,2.810346715075063
"C/[NH+]=C(/NCCc1ccccn1)NCc1cc(Cl)c2c(c1)OCCO2
",0.4945,0.5449248514580001,3.063788222478012
"CS[C@H]1CCC[C@@H]1NC(=O)NC[C@@](C)(O)c1ccccc1
",2.4774,0.782303798696,3.504115733587705
"CNC(=O)c1cccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)n1
",1.4122,0.907970753607,1.967773564307736
"Cc1ccccc1OCC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12
",2.87392,0.773139027119,2.0471090909978766
"O=C1[C@H]2CCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
",2.254,0.734554767942,2.813040508473941
"O=C(NCC[C@@H](O)c1ccco1)C1(c2ccc(F)cc2)CC1
",2.6902,0.858523061285,2.8187971477090947
"O=C(N[C@H]1C[C@@H]1c1ccccc1)c1cccc(C[NH+]2CCCC2)c1
",2.1512,0.872209640505,3.874716621467515
"CC[C@@H](C(=O)NC)n1cnc(-c2ccccc2)c1-c1ccc(C(C)=O)cc1
",4.1168,0.646488905293,2.742688142069122
"Cc1nc(N2CCC[C@@H](C[NH+]3CCCCCC3)C2)c2cc[nH]c2n1
",1.94162,0.91040542936,4.135022765483591
"C[NH2+]CCCc1n[nH]c(NC(=O)c2cc(Cl)c(Cl)n2C)c1C#N
",1.3047799999999998,0.687701435493,3.8583837290177887
"CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21
",3.6751,0.299254721876,2.53653234154028
"NC(=O)c1csc(N2CCC3(CC[NH2+]CC3)C2)n1
",-0.2043,0.8043474869149999,4.347293644840267
"Cc1ccc(CN2CCN(C(=O)C(=O)N3CCCC3)CC2)s1
",1.32312,0.780523880767,2.2430969835603833
"O=C([O-])c1ccc(NCCCO)c(F)c1F
",0.1226,0.723327967651,2.7787889046864365
"CCNc1cccc(Cn2ccccc2=O)[nH+]1
",1.1425,0.8668700515790001,3.533439266298955
"c1cc(C[NH+]2CC[C@H]3OCCC[C@@H]3C2)c2c(c1)OCCCO2
",1.4317,0.906167355951,4.522056771752747
"Cc1cccn2c(=O)c3c(nc12)CCN(C(=O)N1CCOCC1)C3
",0.8132199999999999,0.729376984269,2.5659980213813243
"COc1ccc(/C=C/C(=O)N(Cc2ccco2)c2ccccn2)c(OC)c1
",3.9384,0.574213701306,2.3957301038498557
"COc1ccc(NC(=O)CN2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)cc1OC
",1.63744,0.6284892765810001,2.998742139050877
"COC(=O)[C@@]1(NC(=O)[C@H](C)n2nc(C)cc2C)CCOC1
",0.5092399999999999,0.834792335369,3.4707936978172897
"CCOC(=O)N1[C@H](c2ccc(C)o2)CC[C@@H]1C(=O)N1CCC(C)CC1
",3.50852,0.819412920811,3.3297079185357354
"Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCn1cc[nH+]c1)O2
",0.90672,0.78401320668,3.813584035444494
"O=C([O-])CCc1cn(C2CCN(c3ncccc3Cl)CC2)nn1
",0.8505,0.8179605009630001,2.8891712415053017
"C[C@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCc2nn(C)c(=O)cc2C1
",0.0267,0.844620115688,4.199744210938984
"N=C1NC(=O)N[C@@H]1C1CCCCCC1
",1.6154700000000002,0.5515074295369999,3.3331155796884198
"COCC(=O)N[C@H](C(=O)N[C@@H]1CCC[C@H](C)C1)C(C)C
",1.4685,0.783588947055,3.037588603896821
"C/C(=C/c1cccc(Cl)c1)C(=O)N1CCCC[C@@H]1CCO
",3.5068,0.845237259939,2.79546559617552
"COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCCCC1
",2.0502,0.780586447335,2.0689435438689507
"CCC1(CNC(=O)N2CC[C@@H](Cc3cnn(C)c3)C2)CC1
",2.1843,0.906205081664,3.1553224410255822
"CC(=O)c1cccc(NC(=O)NC[C@H]2CC[NH+](C3CC3)C2)c1
",1.0779,0.722301117552,4.001527972902816
"CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1
",4.4469,0.71840979557,3.3982911413853327
"Cn1c(=O)c2[nH]c(NCc3ccc(Cl)cc3)nc2n(C)c1=O
",1.2258,0.769199183999,2.3407289057365688
"CCOc1ccccc1NC(=O)c1ccc(CNc2c(O)c(=O)c2=[N+]2CCC(C)CC2)cc1
",3.0932,0.477453742306,2.7725101125012284
"CC(C)(C)C1CCC(c2cc(NC(=O)c3ccc([O-])nn3)[nH]n2)CC1
",2.8455,0.885331970059,3.3301690383744447
"CC[NH2+][C@@H](CC[C@H]1CCCO1)c1cc(C)c(Br)s1
",3.40262,0.8313235352959999,4.525764312617329
"Cc1nc(-c2ccccn2)sc1C(=O)NCCc1nc2cc(Cl)ccc2[nH]1
",4.01572,0.513470015595,2.3897425298853587
"CCc1nn(C)c(OC)c1CN1CCN(C(=O)CCC2CCCCC2)CC1
",2.9958,0.726495493861,2.5087503374623967
"CC1(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)CC1
",2.7226,0.91175314799,2.9202104311223955
"O=C(Nc1ccc2ccccc2c1)c1ccc2ncsc2c1
",4.7018,0.5570733563579999,1.8854310494944502
"C[NH2+]Cc1c(Cl)ccc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2)c1Cl
",1.9631,0.905747151435,4.0943848632308235
"CC[C@@H]1CCCC[C@@H]1OCC[C@@H]1CCC[C@]1([NH2+]C)C(=O)[O-]
",0.8439,0.7691598878720001,4.871291788104727
"Cc1noc(C)c1CNS(=O)(=O)c1cc(CO)oc1C
",1.16366,0.8689170903,2.620615795391437
"CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc([N+](=O)[O-])cc1Cl
",2.678,0.631534212246,3.12373891999239
"CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1cccc(Cl)c1
",0.97378,0.697789114592,4.242904206979665
"Cc1nc(-c2ccccn2)cc(N2CCC[C@H](C(=O)[O-])C2)n1
",0.8133199999999999,0.847129027639,3.1171934610731498
"CCOc1ccc(F)c(C(=O)N[C@@](C)(C#N)C(C)C)c1F
",3.03158,0.8980716795620001,2.9538582997431373
"C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccccc2C)n1
",1.56662,0.857949779223,3.0844405516874533
"Cc1cc(C)n(-c2ccc(CSc3nnc(C4CCCCC4)o3)cc2)n1
",5.21214,0.5569420956050001,2.3786726068725663
"Cc1ncsc1CNC(=O)N[C@@H]1CCCOc2c1ccc1ccccc21
",4.317819999999998,0.6945853123219999,2.954189442974112
"COc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
",2.3969,0.8189480868619999,2.3693755728469803
"CCN(CC)S(=O)(=O)N1CCC[C@H]1CC(C)=O
",1.0165,0.727780925906,2.9683881142983766
"CCCc1cc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)n(C)n1
",3.8279,0.6967717871629999,2.696672423376484
"CCn1c(C[NH3+])nnc1S[C@@H]1CCOC2(CCSCC2)C1
",1.5768,0.9163453713,4.7793203801775705
"CC[C@@H](O)CC[C@@]1(C)CCC(C)=C[C@@H]1C
",3.92,0.6739783689759999,4.138095414488788
"Cc1cccc2s/c(=N/C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)n(C)c12
",2.89032,0.647546957902,3.1141585874132516
"Cc1cccc(-c2noc(CS[C@H](C)[C@H](C)O)n2)c1
",3.04752,0.9001875840360001,3.1756049333685787
"C[NH+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)c2cccnc2)CC1
",1.6148,0.810548487684,3.882632589603742
"CC(=O)N(C)c1ccc(NC(=O)CCC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1
",3.0094,0.7252217123450001,2.114101857168425
"COc1cccc(CSc2ccc(N)nc2)c1
",2.9647,0.834431617443,2.0123375394543714
"CCCN(C)[C@H](C[NH3+])c1ccc(Cl)cc1Cl
",2.6182,0.8657626504960001,3.353529542689873
"COC(=O)c1cc(N[C@H](C)C(=O)N(C)C)cc(C)c1N
",1.25242,0.647383285735,2.7485981562516244
"Cc1ccccc1OCC(=O)Nc1ccnc2cc(C(F)(F)F)ccc12
",4.57952,0.708270993187,2.0070132618556507
"COc1cc(C(=O)N2CCCC[C@H]2C(C)C)cc(NC(C)=O)c1OC
",3.3129,0.8706145358299999,2.6886943523448696
"CC(C)Oc1ncc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Cl
",4.7648,0.783900243179,2.080915352249523
"Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1
",4.13744,0.657165330348,1.8499656751397813
"CNC(=O)[C@@H](C)C[NH+](C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1
",0.4471,0.7524051503,4.421102144162568
"O=C(NCC1(c2ccccc2F)CC1)N[C@H](CO)c1ccc(Cl)cc1
",3.5435,0.718250586669,2.7251336477553423
"CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(C)s3)nnc12
",3.79912,0.353893133743,2.45481687092893
"CCCN(c1ncnc(OC(C)C)c1N)C1CC1
",2.2248,0.840535984692,2.6868226473419945
"CCc1ccccc1NC(=O)CCc1ccc(N)cc1
",3.4025,0.8001902146009999,1.6599603298043917
"CCS[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCC(=O)O2)C1
",1.8725,0.7982142578910001,3.724489441133799
"O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-]
",3.7049,0.549035165932,2.6666971783863063
"COc1cc(C(F)(F)F)c(C(=O)N(C)c2ccc(Cl)cc2)cn1
",4.039,0.813090099247,2.2904908895991447
"Cc1ccc(O[C@H](C)CNC(=O)Nc2cnn(-c3ncccn3)c2)cc1
",2.55972,0.7094827632999999,2.815568868075328
"COc1ccc(Cl)cc1NC(=O)[C@@]1(CC(=O)[O-])CC(c2ccccc2Cl)=NO1
",2.6439,0.7691082667710001,3.283050852268412
"O=C([O-])CC1(CC(=O)NNC(=O)C2CC2)CCCCC1
",0.0244,0.713846633878,2.889666844342488
"O=C(OCCCOc1ccc(F)cc1)c1cc2ccccc2oc1=O
",3.5580000000000003,0.379906816537,1.9472070054074118
"C[C@H]1CO[C@@H](c2ccccc2Cl)CN1CCCN1CCOCC1
",2.8241,0.818360799261,3.113664265731484
"Cn1cnc2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc21
",4.4358,0.481447410995,2.214093518806292
"O=C([O-])c1ccn(-c2cc(-c3ccncc3)nc(-c3ccccc3F)n2)n1
",1.8939,0.554756052053,2.7431531807729317
"CC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)[O-]
",1.9007,0.8220707258930001,2.9712938820309684
"O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1
",2.5432,0.8187420762190001,2.417086908583583
"COc1ccc2c(c1)=C(CCNC(=O)C[C@H]1C(=O)Oc3cc4oc(C)c(C)c4cc3[C@H]1C)C[NH+]=2
",1.15804,0.430052766047,4.4453417720348565
"O=C(NC[C@@H]1OCCc2ccccc21)c1cc(=O)[nH]c2ccccc12
",2.5719,0.771461234705,2.698490450404748
"O=S1(=O)CCCN1Cc1ccc(-n2cccn2)cc1
",1.4078,0.860930209621,2.4400987337343083
"CN[C@@](C)(c1ccoc1)C(F)(F)F
",2.2765,0.78047273819,3.6778183865390446
"COc1ccc(C[NH+]2CCC[C@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)cc1OC
",2.4466,0.576631602653,4.2753099674762565
"[NH3+]CC1(O[C@H]2CCOC3(CCCCC3)C2)CCCCC1
",2.8297,0.8589929200190001,4.339964701245799
"COc1cccc(/C=N/NC(=O)C2=NN=C(c3ccc(Br)s3)C2)c1
",3.2183,0.603426968428,2.8239177538227938
"CCc1nn(C)c(OC)c1CNC(=O)N[C@@H]1CCCC[C@H]1C(C)C
",3.0051,0.8301456451899999,3.4243818140214413
"C[C@@H](c1ccccc1Cl)N1CCN(C(=O)NCc2ccncc2)CC1
",3.3234,0.895237941524,2.543811999403694
"CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)N2CCCCC2)c1
",3.1718,0.795377137386,2.0596754613326755
"CC[C@H](C)[C@H](C)N(C(=O)c1cc(S(C)(=O)=O)ccc1C)C1CC1
",3.43772,0.7821814029340001,3.1045345872010586
"CN(CC[NH+]1CCCC1)C(=O)c1cccc(C(=O)OC(C)(C)C)c1
",1.3926,0.8375181306839999,3.3894747620319774
"CCC(=O)Nc1ccc(NC(=O)N[C@@H]2CCCn3nc(CC)nc32)cc1
",2.8456,0.761089017938,2.899962498012957
"COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2F)c1
",4.0378,0.366133303968,3.145577972869525
"COc1ccc(C[NH2+][C@H](c2noc(C)n2)c2ccccc2OC)cc1F
",2.38732,0.702295289148,3.5270435790940398
"O=C(Cn1nnc2ccccc2c1=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",0.3399,0.7606248661130001,3.66568981816028
"CC(=O)N1N/C(=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2[O-])C[C@@H]1c1ccc(Cl)cc1
",2.971,0.6904558629180001,3.5086167924108427
"Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)N[C@@H](C)c1ccccc1
",4.4439199999999985,0.412749527781,2.7443869417839224
"CC(C)c1nn(C)cc1CN1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
",4.1122,0.638404988069,2.9776306155820205
"CSc1ccc(NC(=O)[C@H](C)SCc2ncc(-c3cccs3)o2)cc1
",5.3854,0.530867794576,2.8897696917113844
"CCCn1c(C)nnc1Sc1nc2ccc([N+](=O)[O-])cc2s1
",3.66562,0.508101895004,2.5149330346061127
"COC[C@H](NC(=O)CC1(O)CCCC1)c1ccc(F)c(F)c1
",2.4637,0.847503474869,2.9524254192788764
"C[C@@H](Cc1ccc2ccccc2n1)Sc1nncn1C(C)(C)C
",4.3046,0.642654867765,3.263965447443488
"COc1ccc(Cl)c(NC(=O)C(=O)NCc2cnn(-c3ccccc3)c2)c1
",2.7892,0.658227389005,2.0770614263734863
"CCO[C@@H]1C[C@H](NC(=O)c2cc(C#N)cn2C)C12CCCC2
",2.36438,0.928803323133,4.166575460695623
"C[NH+]1CCC[C@@H](C[NH2+]CC(=O)[O-])C1
",-3.7756,0.4738459139399999,6.6121845642360535
"CCn1nc(C)c(Br)c1CC(C)(CO)CO
",1.50732,0.87252961369,2.910686936886794
"C[C@@H](CC(=O)NC[C@H]1CCCCO1)Cc1ccc(Cl)cc1
",3.594,0.84999642216,2.7452253577363184
"C=CCNC(=O)COc1ccc(C)nc1C[C@H](C)[NH3+]
",0.24392,0.7093905028309999,3.480845801426123
"C=CCN1C(=O)N[C@@H](c2ccc(C)s2)C(C(=O)OC)=C1C
",2.75582,0.683402431532,3.118863290541812
"Cc1c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cnn1C(C)C
",3.66852,0.761705770899,2.4358334395676096
"O=C(CNc1ccccc1)NNC(=O)c1cccc([N+](=O)[O-])c1
",1.4679,0.576708532527,1.8597449800744243
"COc1ccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1
",2.7341,0.481753660151,2.1482435438689493
"CCc1cc(=O)[nH]c2cc(NC(=O)c3cnn(-c4ccccc4)n3)ccc12
",2.9235,0.58074060625,2.3553543642048846
"Cc1cccc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1
",0.18324,0.467801756601,4.926179382936097
"CC1(C)CN(C(=O)c2cc([O-])c3cc(Br)ccc3n2)C1(C)C
",3.3315,0.767827734278,3.3761103193771094
"C=CCC[C@H](CCC(F)(F)F)[NH2+]C
",1.8569,0.628414201678,4.507524721380673
"CCCC[C@H]1CN(c2cccc(C)c2)C(=O)CN1C(=O)CN1CCOC1=O
",2.18122,0.7687548542899999,3.0370956319476647
"COC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nn1C
",1.6433,0.878979827162,2.0296590050475523
"CCOCCNC(=O)N(C)[C@H](C)Cc1ccsc1
",2.357,0.773502068732,2.919318496911273
"CCCCCCNC(=O)N(C)C
",1.8379,0.634676618737,1.8792867537155296
"C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)NCC(C)(C)C(N)=O
",0.5866,0.704639482407,3.167518834543955
"CN(Cc1nccs1)C(=O)NC[C@H](Cc1ccccc1)[NH+](C)C
",1.0403,0.8063268563089999,3.63289941194053
"C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1
",3.8543,0.8426951015369999,2.26191611700798
"O=C(/C=C/c1cnc2ccccc2n1)N[C@H](Cc1ccccc1)C1CC1
",3.7805,0.672404582308,2.7675760826502263
"CCn1cc([C@@H]([NH2+]C)[C@H]2CN(C)CCO2)cn1
",-0.5321,0.798941242524,4.449638319144703
"CC[C@H](C#N)Oc1cccc(C[NH2+]Cc2cscn2)c1
",2.08768,0.851810123026,4.051063428645014
"O=C1CN(c2ccc(NC(=O)c3ncoc3-c3cccs3)cn2)CCN1
",1.9866,0.733260091449,2.6822987202328914
"CC(C)c1ncc(CN(C)CC(F)F)s1
",2.9634,0.770883903089,2.933036964957761
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)N1CCC(Oc2ccccc2)CC1
",2.4927,0.88016470922,3.119488276065246
"Cc1cc(C)c2c(=O)n([C@H](C)C(=O)Nc3c(C)cccc3C)c(=O)n(C)c2n1
",2.52858,0.755307471652,2.8371660001974064
"CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1
",1.8083,0.431940765419,2.355047923503632
"COC(=O)c1cc(N[C@@H]2CC(=O)N(C)C2)ccc1[N+](=O)[O-]
",1.024,0.512036815604,2.801968553699705
"CC1=[N+](c2c(C)cccc2C)[C@H](C)[C@H](/C=N/N=c2/[nH]c3ccccc3s2)C1
",4.94624,0.3652115601780001,4.3699024443969146
"CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2cccc(Cl)c2)s1
",4.944,0.497243949171,2.1738804292780465
"CNS(=O)(=O)c1ccc([C@H](C)NC(=O)/C=C(/C)c2ccc(F)cc2)cc1
",3.0145,0.7531160663500001,2.6009238929940715
"Cc1cccc(NC(=O)NNc2ccccc2F)c1C#N
",3.1544,0.7471329378,2.229850921605573
"Cc1cc(Br)cnc1[C@H](C)[C@@H](C)[NH3+]
",1.88642,0.852676470241,4.0717904465889925
"CCN(Cc1ccccc1)C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1
",3.0968,0.792608162229,2.368874556225016
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)C1
",1.3905,0.684907514973,3.4177912050437333
"C[C@H]1CC(C(=O)N2CCC[C@H](c3nc4c(s3)CCCC4)C2)C[C@@H](C)O1
",3.9315,0.7734442912649999,3.804015472949591
"Cn1ccc(NC(=O)Cc2csc(-c3ccsc3)n2)n1
",2.7863,0.8011672022,2.4696646017574846
"CCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1ccc(C(=O)[O-])n1
",0.12854000000000002,0.7367145096969999,2.9463402596113184
"COc1ccc2c(c1)CC/C(=C/c1csc(N(C(C)=O)c3ccc(F)cc3F)n1)C2=O
",5.327000000000001,0.497429494592,2.749052244716456
"COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc(OC)c1OC
",3.7167,0.794795012828,3.0935774894993533
"Cc1cccc(CN(C)c2cccc(C[NH3+])c2)n1
",1.76832,0.894186791249,2.7621665572136345
"CCN(C(=O)NCCCC(C)(C)CO)C1CC1
",1.979,0.674281843489,2.520854274148249
"Cc1ccc(SCCCNC(=O)Nc2cc(C)on2)cc1
",3.59534,0.616124195845,2.1312459281244784
"O=S1(=O)C[C@H]([NH2+]C2CCCC2)[C@@H](S(=O)(=O)c2cccs2)C1
",0.1934,0.8613014027420001,4.487859490721974
"CCN(Cc1nonc1C)C(=O)c1ccc(COc2ccc(Cl)cc2)o1
",3.86572,0.603207805,2.458035934370105
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(Cn3ccnc3)cc1)CC2)[C@@H]1CCCO1
",2.7039,0.659997940743,3.0276818379198973
"CC[NH2+]C1CCC([NH+](C)[C@@H]2CCCCNC2=O)CC1
",-0.9357,0.6362355210499999,5.536629655187639
"C/C(=N\NC(=O)COc1ccc(F)cc1)c1ccc2ccccc2c1
",3.8981,0.548771864886,1.8883108515612577
"CN(C(=O)[C@H]1CCCCC[C@@H]1[NH3+])C1CCCCC1
",1.9683,0.7555980202089999,3.6073407832055664
"O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",4.7043,0.522937502831,2.904938163800619
"CCOC(=O)c1csc(CNC(=O)c2ccn(-c3ccccc3)n2)n1
",2.4355,0.6855752946089999,2.2213473900227956
"CC(C)[NH2+]C[C@]1(O)CCCN(Cc2cccc(F)c2F)C1=O
",0.7901,0.858168879518,3.6894533511830394
"N#C[C@@H]1C(SCC(N)=O)=NC(=O)C[C@H]1c1ccccc1
",1.45728,0.918794425619,3.3695715986296517
"O=C(CCc1nc2c(F)cccc2[nH]1)O[C@@H]1CCC[C@H](C(F)(F)F)C1
",4.2989,0.627928132653,3.3341505558983733
"COC(=O)c1coc(C[NH+]2CCC[C@@H]2c2nc3ccccc3n2C)n1
",1.2679,0.731934708079,4.278119127326944
"Cc1cc(C)n2c(S[C@H](C)C(=O)c3cc(C)n(-c4ccccc4)c3C)nnc2n1
",4.51218,0.345173504455,2.9480449155175066
"CC(C)=C[C@@H]([NH3+])c1cc(F)cc(Br)c1
",2.8374,0.785290468408,3.780610267838109
"COc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1
",3.2201,0.728885176769,2.8450361315294885
"CCc1nn(C)cc1CNC(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",3.2571,0.86032228714,3.1893799073919498
"CCn1c(CN2CCCCCC2=O)nnc1Sc1ncnc2sc(C)c(C)c12
",3.97334,0.565494841351,2.7394006215857405
"CCN(Cc1csc([N+](=O)[O-])c1)Cc1nc2ccccc2c(=O)[nH]1
",2.9149,0.543450257869,2.603343211229838
"CC(=O)CCCOC(=O)[C@@H](C)c1ccc(Cl)c(Cl)c1
",4.0093,0.567965619274,2.5525013357108435
"C[NH+]1CCN(CCOc2ccccc2NC(=O)NCc2ccccc2Cl)CC1
",1.8708,0.665389754284,2.9126212198763373
"CO[C@@H](CNC(=O)c1ccn(C(C)C)n1)c1ccc(F)cc1
",2.7206,0.888217873124,2.766880148156556
"C[C@@H]1CCC[C@@H](CC[NH2+]C(C)(C)C(=O)N(C)C)C1
",1.633,0.8031734997669999,4.2266919709883695
"CC(C)Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)s1
",2.776,0.788760676291,2.1825970144696
"Cn1ncc2c(=O)n(CC[C@@H]3CCCC[NH2+]3)nnc21
",-0.969,0.810793443585,4.234075650807513
"CCCC1CCC(C[NH2+]C[C@@H](O)c2ccncc2)CC1
",2.2849,0.8046286901549999,3.687957593101247
"CCC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCCN(C(=O)c2cccc(Cl)c2)CC1
",1.7641,0.7956031530329999,4.076077938994686
"C[C@@H](NC(=O)NCc1ccc([S@@](C)=O)cc1)c1cccc(Cl)c1
",3.6378,0.841931628121,2.8282800198933664
"O=C(NCCNC(=O)c1ccccc1)Nc1ccccc1
",2.2381,0.738258769288,1.488235802021073
"Cc1cccc(NC(=O)C2CCN(C(=O)/C(C#N)=C/c3ccco3)CC2)n1
",2.7673,0.6604194074449999,2.4976410467531056
"Cc1ocnc1CNC(=O)NC[C@](C)(O)c1ccco1
",1.28292,0.7739687995640001,3.628457327849257
"COc1ccc([C@@H]2C[C@H](C)[NH+](CCC(=O)Nc3ccccc3C)C2)cc1
",2.79312,0.833432838366,3.8136892695560163
"C[NH2+]C1C[C@@H]2CC[C@H](C1)N2c1ccn(C)n1
",0.1131,0.790158482598,5.447635551815612
"Cc1ccc(NC(=O)CS(=O)(=O)c2cccc(F)c2)cc1
",2.54652,0.942113557321,1.7917152384693047
"CCN(Cc1cccc(C)n1)[C@H](C[NH3+])Cc1ccccc1
",2.0651200000000003,0.849359659543,3.1255820759669133
"Cc1ccccc1[C@@H](Nc1cncc(C(N)=O)n1)C(C)(C)C
",3.0832200000000003,0.897472656845,3.0371218127215
"CNS(=O)(=O)c1cc(C(=O)NCc2sc(C)nc2C)ccc1F
",1.73714,0.859574221088,2.3162425025023694
"CCCCN(C)C(=O)C1CC[NH+]([C@@H](C)c2nnc(-c3ccccc3)o2)CC1
",2.351,0.81227987002,3.7715934683218153
"COc1ccnc(NCCCc2c(C)nn(C)c2C)n1
",1.88024,0.820578567625,2.385483652534296
"CCCNC(=O)CNC(=O)N1CCC[C@@H](COCC)C1
",0.9707,0.7425938974349999,2.6327556794976097
"C#CCNC(=O)N[C@H](C)CCc1ccccc1
",1.9401,0.7499556316529999,2.4890350373752987
"COc1ccc([C@@H](N[C@@H](C)c2cnc(C)s2)c2ccccc2OC)cc1
",4.908919999999998,0.615824912673,3.0220903120068936
"CCc1nc2n(n1)[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)CC(=O)N2
",1.5651,0.8366307663439999,3.160168251488022
"N#CC1=C(N)Oc2cc(OC(=O)c3ccc(F)cc3)ccc2[C@@H]1c1cccc(F)c1
",4.40218,0.494531379213,2.7647076013951057
"C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)Cc1ccccc1
",-0.7176,0.709245497817,3.717173422413048
"S=c1n(CN2CCN(c3ncccn3)CC2)nc(C2CC2)n1Cc1ccccc1
",2.9094900000000004,0.5809405253050001,2.4782308943719045
"C#CCN(CC=C)C(=O)CCC(=O)Nc1cc(C)ccc1F
",2.50062,0.620548478497,2.4640987418021414
"CCn1cnc2sc(C(=O)Nc3cc(-c4csnn4)ccc3C)c(C)c2c1=O
",3.86554,0.5329692891100001,2.6353160159382227
"CC(C)CC[NH+](C)C[C@@H](CS)c1ccccc1
",2.2608,0.687775328892,4.164319906706078
"Cc1cc(I)ccc1NCc1cccc(C2CC2)c1
",5.0891199999999985,0.7166408415629999,1.9992284307040065
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CCCC1(C)C
",2.4677,0.842424384813,2.798529505029194
"O=C([O-])[C@H]1COc2c(O)cccc2C1
",-0.3068,0.687338815203,3.3574605796884205
"CCc1nc2ccccc2n1CC(=O)Nc1cnc2c(cnn2C(C)C)c1
",3.563,0.574511015913,2.3707761116881727
"O=S1(=O)CC[C@@]2(CC[NH2+]C[C@H]2c2ccc(Br)cc2)C1
",1.3047,0.8437948969519999,4.987568623542895
"CC[C@](O)(c1ccccc1)[C@](C)(CC)C[NH3+]
",1.9424,0.790098117977,3.8102505346560567
"Cc1cc(C)c(S(=O)(=O)n2cc([C@@H](C)[C@@H]([NH3+])C(=O)[O-])c3ccccc32)c(C)c1
",1.26746,0.703837458144,3.8724418973514254
"CCC(CC)(CNC(=O)N1CCc2ccc(F)cc2[C@H]1C)S(C)(=O)=O
",3.0578,0.856123174559,3.452091620528837
"CCc1ccccc1[C@H]1C[NH2+][C@@H](C)[C@H](C)O1
",1.6607,0.812355950545,4.378566924879356
"CCSCCOC(=O)c1ccc(-c2cscn2)cc1
",3.72,0.583876228978,2.3261952372308112
"Cc1nc2n(n1)C[C@@H](NC(=O)NC[C@@H]1CN3CCCC[C@@H]3CO1)CC2
",0.45382,0.846016897995,3.847988463368363
"CC[NH2+][C@@H](C)C[C@H]1CCCCC[NH2+]1
",-0.1457,0.631832819426,5.820502443653929
"Cc1nn(C(=O)N(c2ccccc2)c2ccccc2)c(C)c1C
",4.61476,0.662230902242,2.269139536287444
"CCOC(=O)N1CCC2=C3C(=O)N=CN=C3S[C@@H]2C1
",1.2276,0.732098557901,3.894821245213107
"CCCC(C)(C)NC(=O)N[C@H]1CCCC[C@H]1OC
",2.8219,0.789076997493,3.1740473673776948
"CSc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)s1
",4.1794,0.688813765559,2.41591861912768
"CCCCC(=O)NNC(=O)c1nn(-c2ccccc2)cc1O
",1.5291,0.736589740809,2.152619386963432
"C[NH+](C)[C@H](CNC(=O)CCc1cc(Cl)cs1)c1ccco1
",1.9291,0.82079079942,3.98202700425896
"C[NH+](C)Cc1ccccc1CNC(=O)c1cn(-c2ccccc2)nn1
",0.8418,0.712240935572,2.836512774638182
"CCn1nc(C)c(NC(=O)N[C@H](C)c2oc3ccc(F)cc3c2C)c1C
",4.59626,0.684386395563,2.9537901985195316
"CCOc1cccnc1C(=O)N1CCC(c2cc(C)n[nH]2)CC1
",2.53162,0.939580242445,2.585804108638168
"CCn1c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)nc2ccccc21
",3.7984,0.772553090909,2.75003740005984
"C[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)C[C@H](c2ccsc2)O1
",1.1215,0.8948136491419999,3.8112775339755194
"Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3CCC[C@@H](C)C3)CC2)cc1
",0.14272,0.829559918143,3.635692518233388
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C)n1
",3.12448,0.5145290367800001,2.4564185729331047
"Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)N(C)S(=O)(=O)N1
",2.25362,0.779652478459,3.618866244979893
"COC(=O)c1[nH]c(C)cc1NC(=O)c1ccnc(OC2CCC2)c1
",2.68832,0.819217207913,2.535243596182898
"O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1
",1.4328,0.911577889369,1.9861514853086997
"O=C(NCCOc1cccnc1)C1CCC1
",1.3767,0.770688957248,1.8318678733416436
"CCCc1cc(NCCn2cccn2)n2ncnc2n1
",1.3854,0.740830698122,2.7534268775296376
"COCCN(C)C(=O)C1CCN(C2CC[NH+](Cc3ccccc3C)CC2)CC1
",1.35912,0.774735090057,3.3297019677395863
"COc1ccc(Cl)cc1CNC(=O)[C@@H](NC(C)=O)C(C)C
",2.1255,0.8484726219200001,2.323913999043837
"CC(C)[C@@H](CO)[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1
",1.2361,0.5979606877970001,3.982445817142216
"CC(C)c1ccc2[nH+]c3sc(C(=O)Nc4nccs4)c(N)c3cc2c1
",4.283,0.54207947088,3.4507795135330888
"CC(C)(CO)NC(=O)Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1
",2.9508,0.690307366883,2.0284967971559684
"C[C@H](C[C@H]1CCC[NH2+]1)N[C@@H](CC(C)(C)C)c1ccccc1
",3.2579,0.8131398322910001,4.3171243385420714
"Cc1cc(N2CCCCC2)nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)n1
",3.97074,0.614607827813,2.2597525446626623
"CC(C)(C)n1nccc1NC(=O)C(=O)NCC1(O)CCCCC1
",1.388,0.740475438282,2.8088144982485588
"C[C@H](CC(=O)N1[C@H](C)COC[C@H]1C)c1cccc(C(F)(F)F)c1
",3.8348,0.816885273426,3.4386144011649087
"C[S@@](=O)c1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1
",3.5303,0.7842395499570001,2.5191583204739274
"Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)cc1
",-0.11728,0.591239110935,3.253700004722168
"CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1coc(-c2ccccc2)n1
",4.3006,0.459982223374,2.2285972168987502
"COc1ccc(Sc2cncc(-n3nc(C)cc3C)n2)cc1OC
",3.44754,0.6926722379019999,2.5129074646235026
"CC(C)N1CC[C@@H](SCC(=O)C(C)(C)C)C1=O
",2.3441,0.776383219585,3.3952752471655088
"CCC[NH2+][C@H](c1ccco1)C(C)(C)[NH+]1CCCCCC1
",1.5316,0.8217447090979999,4.9902496355415655
"CC(C)NC(=O)CCNC(=O)c1ccc2cnsc2c1
",1.9408,0.889155950353,2.385451509677152
"CN(C(=O)c1ccccc1Cn1cncn1)c1ccc(C(C)(C)C)cc1
",3.9005,0.694742841908,2.2717441364605
"CCCc1ccc(C(=O)/C(C#N)=C/c2c(C)n[nH]c2C)cc1
",3.76892,0.502719570928,2.5406083508815875
"C[C@@H]1CC[NH+](CCC(=O)Nc2ccccc2C(=O)NC2CC2)C[C@@H]1O
",0.193,0.6084897705669999,4.1008993560373375
"CCN1C[C@H](CN(C)C(=O)NCCCC(N)=O)Oc2ccccc21
",1.1808,0.742189271115,2.887167562624647
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(C)(C)CCCc2ccccc2)C1
",2.2173,0.796360354012,3.8538170391241358
"Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)n1
",4.5938,0.607260552914,2.7683036975986792
"C[C@H]1CCc2sc(C(=O)NNC(=O)c3cccc(S(C)(=O)=O)c3)cc2C1
",2.3512,0.785278511471,2.7479787142291734
"CCOc1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1
",4.68152,0.6284676114500001,1.8917377971559688
"CSc1nc([O-])nc(C)c1C(=O)N(C)Cc1ccc(F)cc1F
",2.13092,0.633249173957,2.9353777382343798
"C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ncoc1-c1ccco1
",4.5139999999999985,0.523948411111,3.1149081532498477
"C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1
",4.4564,0.656530295263,2.862101995998577
"Cc1ccnc2c1[nH]c(=S)n2C1CCCCCC1
",4.29761,0.587914906822,2.5052849526191334
"CCOc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2CC)cc1
",3.8458,0.903068775865,2.728866985905027
"CCCOc1ccc(OCC[NH+]2CCCN(C(C)=O)CC2)cc1
",0.9913,0.826013541885,3.614402983753333
"CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3Cl)nc12
",5.5904,0.395118630286,2.2249665698728727
"Cc1cnc(C(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)cn1
",-1.1876799999999998,0.772816599928,3.6458673426574033
"C[C@H](c1ccccc1)N(C)C(=O)c1cn(C2C[NH2+]C2)nn1
",0.2294,0.8960372845899999,3.5848254397218016
"Cc1cccc(OCC(=O)Nc2c(C)cc(N)cc2C)c1C
",3.5199800000000003,0.8292861081119999,1.9767902802636799
"COCc1cc(C)nc(OCC(=O)N/N=C/c2cccc(F)c2)c1C#N
",2.0763,0.60769886805,2.5251590995795734
"O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3)C2)cc1)N1CCCCC1
",5.1309,0.479039021467,2.7878495479577605
"CC1(C)CCC(C#N)([C@]2(O)CCC[NH2+]C2)CC1
",1.18488,0.728198422676,4.951421043921945
"COc1ccc(CC(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)cc1OC
",3.6053,0.677619032993,2.1770352644313267
"COc1ccc2cc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)c(Cl)nc2c1
",4.3527,0.4676091661640001,2.9586487325637147
"C[C@@H](C#N)CNC(=O)C(=O)Nc1cccc(OCCF)c1
",1.24928,0.7812688965569999,2.7782307762321654
"Clc1ccc(CC[NH2+]C(C2CC2)C2CC2)cc1
",2.6345,0.7969179781419999,3.2090281203020945
"Cc1cc(=O)n(C[C@H]2CSc3ccccc32)cc1N
",2.62842,0.910992766204,3.233687911879773
"Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccccc3OCc3cccc(C(=O)[O-])c3)C2=O)cc1
",2.2465200000000003,0.5279269659570001,3.0110109001153256
"CC[C@@H]1CCCCN1C(=O)COc1ccc(Cl)cc1
",3.5099,0.8259260798289999,2.2397391939310545
"Cc1ccc(OCCCNC(=O)N2CCN(c3ncccc3F)CC2)cc1
",2.82982,0.7870900314720001,2.077849038761098
"C[C@@H](Cc1ccsc1)NC(=O)Nc1ccccc1
",3.5008,0.8480530304189999,2.3192261892189663
"C[C@@H](NS(=O)(=O)c1cccc(C(=O)N(C)C)c1)C(C)(C)c1ccccc1
",3.033,0.835724653905,2.6793751977456584
"CCCCSc1nnc(C)n1CCC
",2.88872,0.5332150070880001,2.1888533667572254
"O=C(NNC(=O)c1ccccc1OCc1ccccc1)NC1CCCCC1
",3.5423,0.69065019695,1.9262248907572044
"Cc1c(C(=O)N(Cc2cccc(F)c2)C[C@@H]2CCCO2)[nH]c2c1C(=O)CCC2
",3.80262,0.826902128299,3.025579846351253
"Cc1cc(N2CCC[C@@H](OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nc(C)[nH+]1
",2.64614,0.33935490499700005,3.638117042066928
"CC(C)c1ccc(O)c(C(=O)NO[C@H]2CCCCO2)c1
",2.7036,0.827764968934,2.8655268333437633
"O=C(N/N=C/c1ccccc1Br)c1cccc(S(=O)(=O)N2CCCC2)c1
",2.9975,0.5724173764720001,2.094282504016673
"CC[C@@H]([NH2+][C@@H](C)c1ccc(Br)s1)c1c(C)noc1C
",3.89114,0.864928612669,4.3946718642606175
"C[C@@H](OC[C@H]1CCCCO1)C(=O)NCc1ccc(-n2cccn2)nc1
",1.8577,0.834756966412,3.142008589919145
"CCOC(=O)N1CCC(NC(=O)C[C@H]2Sc3ccccc3NC2=O)CC1
",2.2266,0.842274430682,2.7890604190108768
"C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C
",2.6953,0.515034562567,5.104212548637089
"O=C(C=C(C1CC1)C1CC1)NNC(=O)Cc1ccc(F)cc1
",2.262,0.648692923568,2.4711869133027733
"C[C@@H](CC(=O)[O-])c1ccc(Oc2ccccc2)cc1
",2.7224,0.820980235317,2.5556417580336195
"O=C(NCc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCO2
",3.2257,0.9006100106880001,2.0083906779512084
"O=C([O-])[C@H]1CCCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1
",-0.937,0.815112481605,4.305139347389696
"Clc1ccccc1Cn1cnc2c(N3CCN(c4ccccc4)CC3)ncnc21
",3.8546,0.500286690598,2.209720198802083
"CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CC[NH+](Cc2ccccn2)C1
",3.3524,0.6042715283169999,4.084309828397776
"Cc1ccc(C)c([C@@H](N)[C@@]2([NH+](C)C)CCC[C@H](C)C2)c1
",2.39664,0.8719626555169999,4.396214244922462
"N#Cc1c(NC(=O)c2cccnc2OCC(F)F)sc2c1CCCC2
",3.78978,0.8505511183069999,2.5856289176501
"COC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC3
",2.9907,0.373580007033,2.333604467739587
"COCc1ccccc1C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
",4.2695,0.7324712795430001,2.2225698740790456
"CC(C)CC(=O)N(Cc1cccc(F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1
",4.5327,0.670697337609,2.8603154841311937
"CCC[NH2+][C@@H](Cc1csc(C)n1)[C@H]1CCc2cccnc21
",2.46102,0.889966353756,4.279057413221817
"CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O
",1.05264,0.674209775182,2.0344133180733284
"COc1ccc(C(=O)NCc2ccc3cc(OC)ccc3c2)c(O)c1
",3.4926,0.7310409225200001,1.8388746381268068
"COCc1c(C)c(C)c(COC)c(C)c1C
",3.21308,0.766614570451,2.3170772914434408
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc(OC)c1OC
",4.0132,0.485822087824,3.432114618601401
"N#Cc1c(Cl)nsc1N1CCC[C@@H]1C(=O)NC1CC1
",1.91558,0.930497764005,3.3691235674192024
"CCN(C(=O)CN1CCSC[C@H]1c1ccc(C)o1)c1ccccc1
",3.73102,0.8043773546080001,3.0242589518324525
"Cc1cccc(NC(=O)NCc2cccc(CN3CCCC3=O)c2)c1
",3.4391199999999995,0.859472085743,1.928664697715103
"C[NH+](Cc1ccc(C#N)cc1)Cc1nnnn1-c1ccccc1
",0.74888,0.767575252964,3.489233659048187
"FC(F)(F)Cn1cc[nH+]c1CN1CCOC2(CCCC2)C1
",2.0095,0.859596652122,4.326336691351528
"O=S(=O)(NC[C@](O)(c1ccccc1)C1CC1)c1ccc(Cl)cc1
",2.9161,0.8333006517489999,2.627704622739346
"Cc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(C)c1
",4.38034,0.726829571998,2.2183524511075703
"CCCOc1ccccc1NC(=O)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1
",4.8791,0.497125890483,2.682443464406329
"Cc1nc(N2C[C@H](CO)[C@H](CN3CCC[NH+](C)CC3)C2)c(C)c(C)[nH+]1
",-0.91394,0.774698220889,5.366340894498875
"CC(C)C[NH+]1CC[C@H](C/[NH+]=C(\N)NC2CCCCCC2)C1
",-0.7451,0.320494292088,5.082299203890164
"CNC(=O)C[NH+]1CCCCC[C@@H]1CC(C)C
",0.606,0.738161881426,4.678541890974158
"CC(C)NC(=O)C(=O)NCc1nc(-c2cccc(F)c2)c(-c2ccccn2)[nH]1
",2.4186,0.591141670747,2.4622478562498102
"COc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc(SC)n1
",2.6527,0.6081981194330001,3.015369721063223
"CNC(=O)c1ccc(NCCCC(C)(C)CO)[nH+]n1
",0.4659,0.639382984884,3.745486813347002
"Cn1cc(N2CC[C@H]([NH2+][C@H]3CCc4[nH]c5ccccc5c4C3)C2=O)cn1
",1.1276,0.752898662952,4.202783413002626
"CC(C)n1cc(NC(=O)Nc2cccnc2Cl)cn1
",3.1564,0.8361083633290001,2.2840686822763328
"O=C([O-])[C@@H]1CC[C@H](CNc2c(F)c(F)c(F)c(F)c2F)O1
",1.0915,0.520499346232,3.904118929164889
"Cc1ncccc1CN1C[C@H](CO)OC[C@@H]1C
",0.97162,0.861460459604,3.2869450499139345
"O=C(N[C@H](C(=O)Nc1cn[nH]c1)c1ccccc1)c1cccc(NC(=O)C2CCCCC2)c1
",4.0383,0.423285329368,2.7328686355482468
"O=C([O-])C[C@H]1CC[NH+](C[C@H]2C[C@@H]3CC[C@H]2C3)C1
",-0.5326,0.7427946331,6.348971369126452
"COc1cc(C(=O)NC[C@H](C)Nc2ccccc2)cc(Cl)c1OC
",3.5876,0.782552480691,2.423263544254956
"Cc1ccc2c(CSc3nnc(CN4CCCC4=O)o3)cc(=O)oc2c1
",2.89912,0.4989047226560001,2.5578817971559684
"Cc1[nH]ncc1CCC[NH2+]Cc1csc(-c2ncccn2)n1
",1.32782,0.6514259119829999,3.5444473808553965
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)Cn1ncc2ccccc2c1=O
",1.2445,0.853815676761,2.968510351595633
"COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1F
",5.00328,0.638494568223,3.1820591224258465
"CCOC(=O)C1CC[NH+](C[C@@]2(O)CCCN(CC3CCC3)C2=O)CC1
",-0.002,0.678558034611,4.104404416986111
"O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1
",3.1523,0.26690545319200004,3.015062494276652
"Cc1cc(C)n(C[C@H](C)CNC(=O)NC2CCCCCCC2)n1
",3.54814,0.8507191882430001,2.7135190569109437
"CNC(=O)/C(C#N)=C(\[O-])c1cccn(Cc2cccc(C)c2)c1=O
",0.546,0.5144714285409999,2.8592425941998094
"O=C(CNc1ncnc2sccc12)Nc1ccccc1Br
",3.5044,0.727801773021,2.2028176431307815
"COc1ccccc1C[NH2+][C@H]1CCOc2ccc(Br)cc21
",3.0449,0.910505396689,3.464654635866029
"COc1cccc(S(=O)(=O)/N=C(\[O-])C[C@H]2CCCO2)c1
",0.7118,0.600125918758,3.23638122894816
"CC[C@@H](CC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1)c1ccccc1
",4.9047,0.624257905933,2.860278468372938
"CCC[C@@](C)(C[NH3+])N(C)C1CC1
",0.8813,0.663941772381,4.206549346967393
"Fc1cccc(C[NH+]2CCC3=C(C2)[C@H](c2ccccc2)[NH+]=N3)c1
",1.1561,0.863176252217,4.804966487653547
"O=C(NCc1nc(-c2cccs2)no1)c1cnc([C@@H]2CCCO2)s1
",3.0361,0.741812234285,3.18401626494188
"CCOC(=O)C[C@@H](C)Sc1snc(Cl)c1C#N
",3.10198,0.607974507922,3.523043231355232
"Cc1ccc2cccc(Oc3ncnc(NNC(=O)c4ccc(Cl)cc4)c3[N+](=O)[O-])c2n1
",4.44402,0.311062496316,2.4871527821254378
"CC(=O)N[C@@H](C)C(=O)Nc1ccc(C(C)C)cc1
",2.2731,0.860133541717,2.104354073834351
"O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1
",4.9074,0.322707382223,2.7132901661301485
"O=C(NC1CC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
",0.7412,0.8682787315,2.3592538447140012
"CC(C)[C@H]1CN(c2ccnc(N)n2)CCC(=O)N1CC1CC1
",1.5321,0.92130488997,3.1738503877530264
"Cc1ccc([C@@H](C)NC(=O)Nc2cnccc2C)cc1
",3.58114,0.872398314666,2.308451558618488
"Cc1ccc(NCC(=O)NNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1
",1.47084,0.597508738344,2.2289579456436908
"O=C(C[NH+]1CCCCC1)N1CCc2n[nH]c(-c3ccc(C(F)(F)F)cc3)c2C1
",2.049,0.842689953431,3.713903313893432
"COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
",2.39832,0.6107747810399999,2.438579372104707
"Cc1noc(C)c1S(=O)(=O)N1CCN(c2c(C)n(C)c(=O)n(C)c2=O)CC1
",-0.49184,0.713979575597,2.608327884914944
"O=C(NCCOc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2C1
",2.3411,0.494776783627,2.5129889224806163
"O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NC1CCCCC1
",0.7676,0.764576658581,3.4822041316218537
"COc1ccc(N2CCN(C(=O)Cn3cnc4nc(N5CCCCC5)sc4c3=O)CC2)cc1
",2.2007,0.569287678299,2.4770727761673506
"COc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1
",3.6509,0.769235121471,1.9722957170297784
"CC(=O)NC[C@@H]1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1
",3.2539,0.8519792663850001,2.5934340988445577
"CO/N=C/c1ccc(C(=O)N(C)[C@@H](C)c2cc(F)ccc2F)cc1
",3.7783,0.599176382722,2.767234476307978
"CC1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1
",0.6333,0.81802095015,3.902556518132658
"O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1n[nH]c(=O)c2ccccc12
",2.8752,0.424345314437,2.4756099764662793
"CC[C@H](C)Oc1ccccc1/C=C/C(=O)NCC1(O)CCOCC1
",2.5348,0.7513317506389999,2.9992442459501003
"CC1=N[C@H](C[NH+](C)C[C@@H]2Oc3ccc(C)cc3[C@@H]2C)N=C1
",1.2456200000000002,0.8990790631100001,5.215180966722719
"CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)C1=CC2=C3CCCCC3=N[C@H]2C=C1
",3.4022,0.617567324687,3.9260776403301794
"O=C([C@H]1CCCO1)N1CCCCC[C@H]1c1ccccc1
",3.3093,0.812512439323,2.6986912484713357
"CC(C)OC(=O)O[C@H]1CCC[NH2+]C1
",0.2738,0.647955466339,4.483419744005107
"CC(C)(C)N1C[C@H](c2nc3ccccc3n2CCC2CCCCC2)CC1=O
",5.1211,0.722320046698,2.9370390227673706
"COc1cccc([C@@H](C)CC(=O)N(C)Cc2ccc3c(c2)OCCO3)c1
",3.6186,0.7737080740860001,2.593343163293621
"Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1C(F)(F)F
",3.82844,0.714104219503,2.3240959777864973
"C/[NH+]=C(/NCCS(=O)(=O)C(C)(C)C)N1CC2(CCCC2)c2ccccc21
",1.1877,0.620162957141,3.86186332961379
"C[C@](O)(CCc1ccccc1)CNC(=O)C1(c2cccs2)CCCC1
",4.0599,0.7561962359209999,2.969038922480617
"CC[NH2+]C/C(C)=C/c1ccc2c(c1)CCO2
",1.6081,0.8231441831790001,3.4505404485924784
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
",0.884,0.903848104046,3.1480207744538267
"CCSc1ccc2c(c1)[C@H](N1CC[NH+](C)CC1)Cc1ccccc1S2
",3.3773,0.812085836846,3.986715740183461
"CC[C@H]1CCC[C@@H](NC(=O)NNC(=O)c2ccccc2)C1
",2.5994,0.7464939191429999,2.6936761269670875
"C[C@H]1CCC[C@@H](N(C)C(=O)c2ccc(N3CCC(O)CC3)cc2)C1
",3.2984,0.908622743044,2.911736667990999
"C[C@@]1(CO)CCC[C@@H]1NC(=O)NCc1cccc(Br)c1
",2.7994,0.783725372273,3.227131763464815
"CNC(=O)C1CCN(C(=O)C=C2CCCCC2)CC1
",1.8615,0.778982134551,2.456318174293747
"COc1ccc(C[C@@H]2C[C@@H](C(C)(C)C)CCC2=O)cc1
",4.2692,0.788988966852,2.8795684417864944
"Cc1n[nH]c(C(=O)NCCc2cccc(Cl)c2)n1
",1.73902,0.890363365384,2.4011213083448557
"Cc1cc([C@@H](C)[NH2+]Cc2ccccc2Cl)c(C)s1
",3.84294,0.848674508343,3.6090231122958896
"C[C@H](CC(=O)N(C)Cc1ccccc1Cl)[NH2+]C[C@@H]1CCCS1(=O)=O
",1.2176,0.7900945099109999,4.149263632203256
"CSC[C@H](C)C(=O)NNC(=O)[C@@H](C)Oc1cccc(C)c1C
",2.2172400000000003,0.789613927319,3.0568896837999
"CCCCCC[C@H](O)c1cscc1C
",4.06032,0.679133257755,2.9859966743629758
"O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)c1ccc([N+](=O)[O-])s1
",4.3269,0.501760968651,2.8235926575892183
"C[C@@](O)(CCc1ccccc1)CNC(=O)C12CC3CC(CC(C3)C1)C2
",3.7028,0.8056148713429999,3.974007005407412
"Cc1ccc(OCC(=O)Nc2nn(C)c3c2[C@H](c2ccco2)CC(=O)N3)cc1
",2.81312,0.704569212881,3.1952246540435603
"CN(Cc1ccncc1)C(=O)CCNS(C)(=O)=O
",-0.0207,0.8112941148489999,2.1348471371379105
"Cc1ccc(OCCSCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
",4.081919999999998,0.404707668485,2.4924396977151044
"CCc1cccc(C)c1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.95726,0.810514741289,2.1386725097291297
"Cc1cc(C[NH+]2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)on1
",1.40822,0.8746021510940001,4.122347046389317
"COc1cccc([C@@H](C)CC(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)c1
",4.4528,0.651622148711,2.8183186282130985
"Oc1cccc2c1CC[C@H]2Nc1ncnc2cccc(F)c12
",3.5739,0.739973456246,2.859233639644577
"O=C(C[NH+]1CCC[C@H]1c1ccc[nH]1)Nc1cc(Cl)ccc1F
",2.1657,0.7962457575920001,4.286636303282114
"CCOc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2)cc1
",5.0806,0.447609824357,2.6302123060688607
"Cc1cc2c(cc3c(=O)n(CC(=O)N4C[C@@H](C)C[C@@H](C)C4)nc(C)n32)s1
",2.83204,0.690157475441,3.50221468830627
"CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)c(F)c1
",0.9555,0.8487933281829999,2.676635760098815
"Cc1[nH+]cn(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(Cl)cc2)c1C
",1.25794,0.838785658519,4.835014694606343
"O=C(NC[C@H](O)c1c(F)cccc1F)C(=O)Nc1cccnc1
",1.1481,0.7461409314030001,2.6757421227393454
"CCc1nn(C)c(NC(=O)NCc2ccccc2Cn2cccn2)c1CC
",3.1114,0.6657816771589999,2.604123364435424
"Cc1cc(F)ccc1NC(=O)C[C@H](NC(N)=O)c1cccs1
",2.93382,0.783744524905,2.5543621153696723
"CN(Cc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]
",3.9108,0.422351561237,2.999990035936067
"Nc1nc(-c2ccccc2)nc2oc(-c3ccccc3)nc12
",3.534,0.595869060967,2.125646907482615
"CCOC(=O)C1(C)CCN(C(=O)[C@@H]2CCC[NH+]2C2CCOCC2)CC1
",0.4045,0.7598160919570001,4.502913818551212
"CCc1cc(CNC(=O)c2cccc3[nH]ccc23)on1
",2.6483,0.7618119583490001,2.266978394860933
"CCOc1ccc(N2C(=O)/C(=C/c3cccc(F)c3)SC2=S)cc1
",4.6302,0.561929585532,2.079203165980969
"NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccncc2)CC(O)=N3)CC1
",0.9902,0.749052649501,3.548717144645492
"CCS(=O)(=O)C[C@@H](C)NC(=O)C(C)(C)Cc1cccc(Cl)c1
",2.8481,0.820096101719,2.9702566668329062
"CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O
",1.3606,0.630524745522,2.8182067739872187
"C[C@H]([NH3+])c1cc(F)c(Cl)cc1Cl
",2.4354,0.687524815028,3.494388056644814
"Cc1ccc(C)c(NC(=O)C(=O)NCC2CCN(c3ncccn3)CC2)c1
",2.06474,0.811597348564,2.2162026851147463
"C[NH+](Cc1ccc(-n2cncn2)cc1)[C@H]1CCN(c2ccccc2Cl)C1=O
",1.7409,0.7365145776909999,3.8692672257693888
"CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)N2CCO[C@H](C)C2)c1
",2.6015,0.86756392763,2.8360693518567395
"COc1ccccc1-c1ccnc2[nH]n(-c3cccc(C)c3)c(=O)c12
",3.69782,0.6053335578769999,2.3045762361766418
"CC(C)(C)OC(=O)N1CC(=CC(=O)NCC#N)C1
",0.80328,0.5905186295329999,2.850974182129395
"COc1cccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)N(CC(C)C)C(=O)C(C)(C)CO4)CC2=O)c1
",4.0944,0.648975590558,2.9938664596404863
"O=c1cnc2ccccc2n1Cc1cccc(F)c1
",2.5839,0.702433169091,1.8389843281399028
"Cn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2sccc2c1=O
",2.5853,0.446360219955,2.778485926819986
"CN(C)c1ccc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1F
",1.7737,0.824091568252,2.120868457761029
"O=C1N(Cc2c(F)cccc2Cl)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1
",3.2260000000000004,0.715874643999,3.238025545296015
"CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)[C@@H](C)Cl)c2n1
",2.282,0.450363320726,3.0922700167384716
"Cc1csc(C[NH2+]C[C@@H]2CCC[C@@H]2CO)n1
",0.92352,0.817324719492,4.394724058806326
"CC(C)[NH+](CCn1cc([N+](=O)[O-])ccc1=O)CC(C)(C)O
",-0.1793,0.557146884901,4.11411564240048
"CNC(=O)c1ccc(CNC(=O)NCC(C)(C)[NH+](C)C)cc1
",-0.2315,0.605608507234,2.885822705296274
"C[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O
",2.323,0.637838438621,2.681644530902122
"NC(=O)[C@@H]1CCCN(C(=O)c2cc(C3CCN(C(=O)C4CCC4)CC3)no2)C1
",1.5182,0.8488112409209999,2.9864574510250588
"Cc1cc(N2CCC([NH+](C)CCOc3cccc(F)c3)CC2)nc(C)[nH+]1
",1.21414,0.8525309173029999,4.432776635227095
"Cc1ccncc1NC(=O)N1CCN(CCOC(C)C)CC1
",1.96452,0.908294443843,2.198175466367898
"COc1ccc(Br)cc1/C=C/C(=O)O[C@H](C)[C@@H]1CCOC1
",3.4391,0.5871172943990001,3.232367704542054
"CC(=O)N1CCOc2cc(C)ccc21
",1.74032,0.629528215085,2.053427331254268
"O=C(Nc1ccccc1)[C@@H]1CCC[NH+](C[C@H](O)c2ccc3c(c2)OCO3)C1
",1.3823,0.752650295721,3.9858409644362327
"CSCC[C@@H](C)NC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",1.1905,0.779938912028,3.2227174263907963
"Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)no1
",2.6680200000000003,0.887262387049,2.84545959878308
"CC(C)c1noc(CCNc2ccccc2[N+](=O)[O-])n1
",2.7558,0.640094003327,2.2575995866002287
"Cc1ccoc1C(=O)NC1CC[NH+]([C@H](C)C(N)=O)CC1
",-0.76108,0.707656784416,4.2380896355415665
"CCC1CCC([C@H](Cl)CC)CC1
",4.2202,0.5590039159800001,2.9997719050544696
"CN(c1ncnc2sccc12)C1CCN(c2cccc(F)c2)CC1
",3.9356,0.6973326862720001,2.4520389578361708
"COCCCCC(=O)NN1Cc2ccccc2C1
",1.8501,0.7863062581550001,2.2623994496605544
"COc1ccsc1C[NH+](C)Cc1cc(Br)cs1
",2.7956,0.882852272992,4.277799460452224
"C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O
",4.2891,0.644203472451,2.990647112268896
"CC(C)CCNC(=O)CCCNC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2C1
",-0.7225,0.5780846470809999,3.744577284505632
"CCCCC[C@@H]1C(=N)NC(=O)N1CCOC
",1.58417,0.654288965646,3.4139375602537045
"O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NC1CCCCCCC1
",3.956,0.83409312616,2.355531025129162
"CC[NH2+][C@]1(C(=O)[O-])CC[C@H](OCC)C1
",-1.3526,0.631749600404,5.1182310679355565
"O=C(Cn1ccc2cc(Cl)ccc21)N1CCCCCC1
",3.6973,0.80487611842,1.979959561969684
"C[C@H](S[C@H](C)[C@@H](C)O)C(=O)Nc1ccccc1Oc1ccccc1
",4.3084,0.7525321604970001,3.047483492327013
"CC(C)[NH+](CC(=O)N[C@H]1CCCC[C@H]1C)C[C@@H]1CCCCO1
",1.5437,0.788618615131,4.367520286267398
"C[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)Nc1ccc(I)cc1
",2.0863,0.554344411109,3.773592183108765
"COc1ccc(C[C@@H](C)CN(C)c2cn[nH]c(=O)c2Cl)cc1
",2.7469,0.8837878957940001,2.9327003247013224
"C[NH2+]Cc1cc(F)c(OCc2cccs2)c(F)c1
",2.2985,0.8875525329180001,3.195165652236259
"CCCc1nnc(NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)s1
",3.1659,0.803301529045,2.0859734268199883
"Cc1ccc(C[NH2+][C@@H]2CCCC2(C)C)cc1
",2.63712,0.8002966396369999,3.751399238575383
"C[C@H](NCc1ccnc(OCC(F)F)c1)c1nccs1
",3.0328,0.843975596715,3.102647206391768
"CCCn1c(Cn2nc(-c3ccco3)oc2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
",2.1546,0.441578000929,2.688294911859071
"C=CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2ccccc2c1=O
",3.0756,0.463119919303,2.657524187919403
"COc1ccc([C@@H](CNC(=O)c2sc(-c3ccsc3)nc2C)[NH+]2CCCC2)cc1
",3.33842,0.595789164107,3.85619216826476
"O=C(CCCOc1ccccc1Cl)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",3.0474,0.806229832277,3.533128841942344
"Cc1ccc(COc2ccc(Br)cc2/C=C(\C#N)C(N)=O)cc1
",3.7288,0.624497087174,2.150325590281525
"Cn1c(-c2ccccc2)c(C(=O)[O-])c2ccccc21
",2.2088,0.701571468819,2.2567207383963126
"CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(O)CC[C@@]2(C)O
",2.134,0.6499002598920001,4.5557574107111565
"C[NH+](C[C@H]1CCC[NH2+]1)C1CCCC1
",-0.8305,0.598034740684,6.110512499458723
"C[S@](=O)c1ccc(NC(=O)N(CCC#N)CC2CC2)cc1F
",2.72068,0.870344387112,3.1436725819522704
"Cc1c(C)n(C2CCCCC2)c2ncnc(OC3CC[NH+](Cc4cnn(C)c4)CC3)c12
",2.9131400000000003,0.679639558096,3.753699088217784
"Cc1ccc(-n2nncc2CN2CC[NH2+]CC2)cc1F
",0.09382,0.887778761839,3.535016325895418
"CC(=O)NCCNC(=O)Cc1c(C)noc1C
",0.08624,0.732257028408,2.1521572172920624
"Cc1noc(-c2ccnc(NCc3cccc(-n4cccn4)c3)c2)n1
",3.23782,0.594491046856,2.4338934399188457
"Cc1ccc(-n2nc(C)cc2NC(=O)CCC(=O)c2ccccc2)cc1
",4.09074,0.657652434361,1.9274475767817485
"O=C(NCC1CCCCC1)[C@@H]1CCCN1C(=O)c1cc2scnc2[nH]1
",2.9255,0.8721410500740001,3.121069375589151
"COc1ccc(CC(=O)Nc2cc(-c3cn4nc(OC)ccc4n3)ccc2OC)cc1
",3.6033,0.481034275908,2.2899505488919387
"COc1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1OC
",2.5014,0.7910218229260001,2.1085821056941647
"C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(Br)s2)o1
",5.1477,0.357508153088,2.9123402225889587
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(Cl)nc(N3CCCC3)c2)C1
",1.1306,0.8202539480399998,3.9311909777336016
"COc1cccc([C@H]2CN(Cc3cccc(-c4ccccn4)c3)CCO2)c1
",4.3307,0.649954040853,2.528709225065072
"CC(C)(C)c1ccc(COc2coc(CO)cc2=O)cc1
",3.0086,0.929279741496,2.2403449466921166
"[NH3+][C@@]1(C(=O)[O-])CCC[C@H]([NH+]2CCN3CCC[C@@H]3C2)C1
",-2.9775,0.584764955624,5.912809975169263
"CC[C@@H](C)[C@@H](NC(=O)c1ccc(OC(F)F)cc1)C(N)=O
",1.9178,0.811653270632,2.7069532698242287
"CCCc1nc(CSc2nc3ccccc3c(=O)n2C2CCCC2)cs1
",5.2129,0.41535817083,2.351535967196454
"COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2ccccc2C)c1C
",4.5643400000000005,0.305713572224,2.1629269521861456
"C[C@H](OC(=O)c1cc(C#N)cs1)c1nccs1
",2.99428,0.791184458214,3.32865426814453
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@@H](C)c1ccsc1
",2.8398,0.877373023371,3.6149573144737865
"CC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
",4.3956,0.473225591483,2.7646968015472613
"CCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccc(Br)cc2)C1=O
",0.6667,0.7319935957449999,4.338505934863134
"Cc1ccc(N2C(=O)S/C(=C\c3ccccc3C)C2=O)c(C)c1
",4.85276,0.7089414599770001,2.1264150133584483
"CCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC(C)(C)C)cc2)C1
",3.2423,0.876079225228,2.4310426014103825
"C[C@@H]1CN[C@@H](c2cc(Cl)cs2)SC1
",3.3726,0.7831309097910001,4.309827183778672
"CC(=O)Nc1nc(C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cs1
",2.4026,0.84179322434,2.2351147285489006
"COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
",4.1174,0.767420065897,2.2654636365555056
"COc1cc(C#N)ccc1Oc1nc(C)c(C(=O)[O-])s1
",1.4876,0.853984040695,2.84146208909773
"CC[C@@H](C)[C@@H]1C[NH+]=C(N)N1CC[NH+](CC)CC
",-1.9633,0.515497086629,5.804534138542698
"CC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1
",1.4747,0.790494630683,4.149859637739218
"COc1ccc(C)cc1NC(=O)c1ccccc1OC(C)=O
",3.18122,0.6853006690989999,1.6943495866949547
"O=C(N[C@H]1CCc2cc(F)ccc21)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",3.2934,0.8393507566130001,2.995202137011992
"C[C@H](O)C[C@@H]1CCCN1C(=O)c1cccc(C(=O)OC(C)(C)C)c1
",3.0174,0.8510049919730001,2.951550280939136
"COc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C
",0.9139,0.6646134649140001,3.3310367250650716
"CSc1ccc(C(=O)NCc2cc3n(n2)CCN(C(=O)N(C)C)C3)cc1
",2.0322,0.836816951281,2.5686284357228804
"CC(C)[C@H](NC(=O)C(=O)Nc1cccnc1Cl)C(=O)N1CCCC1
",1.4367,0.639686016298,2.656158951832454
"OC(C#CC[N+]1(Cc2ccccc2Cl)CCCCC1)(c1ccccc1)c1ccccc1
",5.7802,0.394332929481,2.868619510872051
"CC(C)CN1CCO[C@@H](CNC(=O)NCc2nc(-c3cccs3)n[nH]2)C1
",1.6892,0.686942023353,3.1376211757676344
"COc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)cc1
",4.7544,0.556552359684,2.0262971694235383
"O=C1NCC(=O)N2CCN(C(=O)C3=C[C@H]4N=CC=C4C=C3)C[C@@H]12
",-0.9688,0.7100343646070001,4.234266405382877
"O=C(Cn1c(CCNC(=O)c2cccc(Br)c2)nc2ccccc21)c1ccccc1
",4.6542,0.388827868457,2.02190055793713
"Cc1occc1C(=O)Nc1ccccc1N1CCCCC1
",3.83062,0.902299947417,1.9190214262329268
"CN(Cc1nccn1CC(F)(F)F)C(=O)c1cccs1
",2.7791,0.865728573354,2.543580970216613
"CC(=O)O/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
",3.4052,0.365643045343,2.546851047487872
"CC(C)Oc1ccc(C(=O)N2CCOc3ccc([C@@](C)(O)CCn4cccn4)cc3C2)cc1
",4.0029,0.569124386123,3.0528891245007843
"CCCCN(C)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
",2.42364,0.601075820233,2.6363656648790648
"O=C(Nc1ccc(Cl)c(F)c1)c1cccnc1Cl
",3.7798,0.82759920521,1.8198923490688392
"CC(C)(C)OC(=O)N1CCC[C@H](COc2ccc(C(=O)N3CCOCC3)cc2)C1
",3.1849,0.7597612220119999,2.599596697881484
"CC[NH+]1CCN(c2ccc(NCc3cnc4ccc(C#N)cn34)c(C)c2)CC1
",1.8513,0.7192749381039999,3.5958280574831747
"C[NH2+]C[C@@H](C)C(=O)NCCNC(=O)C(C)C
",-1.2959,0.502468955022,3.653376820992965
"COc1cccc2cc(C(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(F)cc4)CC3)oc12
",3.6686,0.626407757243,3.0072247494631563
"CCCn1c(C)nnc1S[C@@H]1CCCN(CC(F)(F)F)C1=O
",2.6419200000000003,0.82655147523,3.2560687357984235
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCC[C@H]2CCC[C@@H]21
",2.7042,0.863309437358,4.0366451148529325
"Cc1nnnn1-c1cccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)c1
",2.4805200000000003,0.922890305189,3.0005845872010597
"Cc1cc2c(N[C@@H]3CC(=O)N(C(C)(C)C)C3)ncnc2s1
",2.81102,0.920614644723,3.2853843571340224
"CNc1ncnc2sc(C)c(C)c12
",2.34984,0.7558394304880001,2.3513320577011343
"[NH3+]C[C@]1(O)CCC[C@@H]1CCn1cnc2ccccc21
",1.1995,0.8778172212369999,3.854910540968525
"COC(=O)c1cc(CNC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)oc1C
",3.29492,0.7917841141899999,3.2364442404491163
"C[C@@H](c1ccccn1)N(C)c1cccc[nH+]1
",2.0931,0.786088262932,3.995012750281069
"CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCC2)[NH+]2CCc3ccccc3C2)cc1
",1.6099,0.609596287012,3.9458973592987463
"O=C(NC1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1)c1ccccc1
",3.2025,0.7525925528759999,2.00024082549605
"COc1cc(C)ccc1Oc1ccc(NC(=O)NCc2nnc3ccccn23)cn1
",3.55532,0.497232742833,2.359132388175857
"CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1
",4.8439999999999985,0.692671691549,2.343996510901917
"NC(=O)CN(Cc1ccc(Br)cc1)C(=O)c1nccc2ccccc12
",3.125,0.708235910775,2.145369979405245
"CS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl
",2.7015,0.7986954479549999,1.8605190574299415
"CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Cl)cc2)CC1=O
",3.894,0.885850972702,2.3015508070360724
"COC(=O)[C@@](C)(NCC(=O)N[C@@H]1CCCC[C@H]1C)C1CC1
",1.6126,0.737225175326,3.4689914626757448
"Cc1cc([C@H](C)NC(=O)Cc2cccc(OCC#N)c2)c(C)s1
",3.68722,0.855366309325,2.7335368342778086
"Cc1nccc([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1
",1.04432,0.857779405034,3.252773549239404
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)Cc1c(C)[nH]c2ccccc12
",3.36944,0.737743686393,2.0458371893538985
"C[C@H]1C[C@H](C)CN(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)C1
",1.3974,0.8346538629960001,3.6218695814778634
"CC(C)[C@@H]1NC(=O)N(Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)C1=O
",2.3262,0.505630669795,2.9959977853568702
"C[C@@H](CCc1ccccc1F)C(=O)Nc1ccc(CC#N)cc1
",4.0991800000000005,0.840300412666,2.4826589385677487
"CC[C@H](O)CN1CCN([C@@H](C)C(=O)NC(=O)Nc2ccc(C)cc2C)CC1
",1.7285400000000002,0.709506132291,2.881660796855268
"Cc1ccc(CNc2ccc3[nH]nc(C(N)=O)c3c2)c(Br)c1
",3.34482,0.6557023792319999,2.3190211239361367
"C[C@@H](CO)NCc1c[nH+]cn1C1CC1
",0.1075,0.7206288501929999,4.415324485013864
"CCOC(=O)[C@H]1C(=O)N=C(N2CC[NH+](CC)CC2)[N-][C@H]1c1cccc(Cl)c1
",1.0507,0.62177698253,5.003273812502494
"C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",3.6542,0.655184469354,2.204499315874086
"Cc1cc(NC(=O)c2cnn(CCO[C@H]3CCCCO3)c2C)sn1
",2.7519400000000003,0.86190132722,3.2770877143742587
"CC[C@H]1CCC(=O)[C@H](C[NH+](C)CCS(C)(=O)=O)C1
",-0.0589,0.7615284335079999,4.7208831062921695
"N#Cc1ccsc1C(=O)N[C@H](CO)c1ccccc1F
",2.22228,0.908875558219,2.8183584267503576
"COc1c(Br)cccc1CNC(=O)C1(C#N)CCCC1
",3.15788,0.905215562519,2.4843130481386915
"CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(C)cc(C)c3)ccc21
",3.01324,0.92070938082,2.127748188605402
"CC(C)(C)C(=O)COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1
",4.5604,0.443153384183,2.4763564503206084
"CCN[C@@H](C[NH+]1C[C@@H](C)[C@H](C)C1)c1ccccc1
",1.5079,0.8138588124480001,4.391037857423392
"COC[C@H](NC(=O)c1ccc(-n2cccc2)nc1)c1ccc(F)c(F)c1
",3.268,0.724466582589,2.8152071965576564
"CC1(C)[C@@]2(C)NC(=O)[C@]1(C#N)C(C#N)=C(I)N2
",1.14196,0.51697268467,5.553077189315985
"N#C[C@@H]1CN(C(=O)c2nc(C3CC3)n3ccccc23)CCO1
",1.57628,0.8508459094840001,3.3317736808533684
"COc1ccc(NC(=O)[C@@H](C)Sc2nnnn2C)cc1
",1.338,0.846951138984,2.384239470706401
"CN(C)[C@H](C(=O)N1CCC(CN2CCCC2=O)CC1)c1ccc(F)cc1
",2.2894,0.809709499369,2.7796853527960845
"Cn1cnc(S(=O)(=O)NCc2ccnc(-n3cccn3)c2)c1
",0.4793,0.7532234294660001,2.6451848956482955
"COC[C@H](NC1CC[NH+](C2CCCCC2)CC1)c1ccccc1
",2.3437,0.842980248198,3.9551485000017914
"CC[C@H](C#N)NC(=O)Cc1ccccc1OC
",1.65608,0.846308793123,2.5154053319743177
"O=C(CSc1ccncc1)N1CCN(S(=O)(=O)c2cccs2)CC1
",1.7683,0.741557417607,2.2757726033211227
"Cc1cccc(NC(=O)c2cccc(NC(=O)COc3cc(C)cc(C)c3)c2)c1
",4.88166,0.604905302851,1.8426956907519951
"CO[C@H]1C[C@@H]([O-])C12CCN(C(=O)CCc1ccc(-c3ccccc3)cc1)CC2
",3.0426,0.7944987769990001,3.7468203870742034
"C[C@](Nc1ccccc1S(C)(=O)=O)(C(=O)[O-])C(F)(F)F
",0.5729,0.8953900953039999,3.417562757713512
"CCOC(=O)NC(=O)CSc1nnc(Nc2ccccc2F)s1
",2.7856,0.764163384822,2.225994920902828
"O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)Cn2cnc3ccccc3c2=O)C1
",3.1714,0.611454393927,2.547576518853928
"CCNc1cc(C(=O)N2CC[NH+]3CCC[C@H]3C2)cc(Cl)n1
",0.6699,0.821467817985,4.507750742351702
"O=C(C[C@H]1S/C(=N/N=C2CCCCCC2)NC1=O)NCc1ccccc1
",2.9907,0.609352857218,3.2963679854842347
"Cn1cnnc1SC[C@H]1CO1
",0.306,0.4957983552570001,3.152104896050336
"CN(CCOc1cccc(Cl)c1)c1ncnc2sccc12
",3.8599,0.692668651373,2.346424957128262
"NC(=O)[C@@H]1CC[C@H](C[NH2+]C2CCN(c3cccc[nH+]3)CC2)O1
",-0.9342,0.772642823616,5.2552551906447516
"CCc1ccccc1[N-]S(=O)(=O)CC
",2.6039,0.7676554243000001,3.441173703101045
"O=C(CCc1nc2ccccc2[nH]1)Nc1nc(-c2ccc3c(c2)OCO3)cs1
",3.9864,0.517364852615,2.286214588221513
"COC(=O)CCCS(=O)(=O)c1ccc(Br)cc1
",2.176,0.7825358825300001,1.8934147423756735
"Cc1nc([C@@H]2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O
",2.60162,0.8042947415100001,3.1673358366892237
"Cc1cccc(C(=O)NCC(=O)NC#N)c1
",0.3221,0.577736364009,2.0464058180056743
"Cc1noc2nc(C3CC3)cc(C(=O)NCc3ccc4c(c3)OCCO4)c12
",3.10982,0.754671501331,2.4480366127255953
"CCc1nn(C)c(OC)c1CNC(=O)N1CCO[C@](C)(c2ccccc2)C1
",2.4483,0.875020356138,3.2990411785063687
"CCn1c(-c2nc(C(=O)N3CCN(c4ccncn4)CC3)cs2)cc2ccccc21
",3.5371,0.495258793061,2.5249584732976316
"O=C(Cn1cnc2sc3c(c2c1=O)CCC3)c1ccc(F)c(F)c1
",3.1078,0.676199672068,2.3168357451664896
"CCOCCNC(=O)CSc1nc(C)nc2ccccc12
",2.18302,0.483926227455,2.1175266973552467
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)[C@@H]1CCOc2ccccc21
",2.7538,0.658739710051,3.0473492024763114
"Cc1ccc(Cc2nsc(N(C)CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)n2)cc1
",3.38022,0.452112022437,2.6718740280588094
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H]1c2ccccc2C[C@@H]1C
",2.9081,0.895415033117,3.764805454938438
"O=C(Nc1ccc(Br)cc1)c1ncccc1C(F)(F)F
",4.1152,0.856273235894,1.9966302009858443
"CCc1cccc(NC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)c1
",3.5169,0.452547221835,2.48239746744302
"COc1ccc2ccccc2c1C[NH+]1CCC[C@@H](C(=O)N(C)C)C1
",1.7315,0.935049191563,3.938400468895976
"Cc1nc(-c2ccccc2)nc(NCC2CC[NH2+]CC2)c1C
",2.14574,0.912154930744,3.1665723956482945
"O=C(NC[C@@H]1CCCO1)C(=O)Nc1cnc(-c2ccccc2)s1
",2.0438,0.84429793693,2.8192038083019177
"N#CCc1ccc(-c2cnc3ccccc3c2)cc1
",3.96788,0.659968674203,1.8746945479201236
"Cc1ccc(NC(=O)c2nnn(Cc3cccc(Cl)c3)c2N)cc1C
",3.43114,0.7347611174199999,2.09187387353928
"Cc1csc(CNC(=O)C2CCN(CC(F)(F)F)CC2)n1
",2.34202,0.92675323417,2.3351194825011348
"CCc1nc(=O)c(C#N)nn1-c1ccc(OC)cc1
",1.07018,0.831109457291,2.4110771002734293
"Cc1c(-c2cc(C(=O)N3CC[C@]4(CN(C)C(=O)O4)C3)no2)cnn1C
",1.0502200000000002,0.81851420279,3.871959136257118
"CCCn1cc[nH+]c1[C@@H](NCC)[C@H]1CN(CC)CCO1
",1.0835,0.8241071915520001,4.472882067108541
"CN(CC1CCOCC1)C(=O)[C@@H]1CCC[NH2+]C1
",-0.1552,0.770277836359,4.016321615083306
"COc1ccc2c(C)c(C(=O)N[C@H]3CC(=O)N(c4ccccc4)C3)oc2c1
",3.28512,0.758007519857,2.600246615174964
"O=C(Cc1cccnc1)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2
",0.8682,0.85039262095,3.9850430498935085
"O=C(CSc1cccc(Cl)c1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
",3.3904,0.712187583175,2.8806865536424087
"Cc1ccc(CN(C)C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)o1
",2.39942,0.731088904471,2.228193945206005
"O=C(c1ccc(-n2cncn2)cc1)N(Cc1ccco1)Cc1ccco1
",3.2959,0.52498735401,2.313339179773351
"COC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccc(C)cc3)o2)o1
",4.27792,0.484098326642,2.8422003545473866
"CCNC(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1
",2.3839,0.761791737122,2.408572390022796
"C=CCNC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
",4.6346,0.449512796794,2.5606320204475943
"CCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)CC1
",3.0459,0.641773521098,2.5572165698728733
"CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ncccn5)CC4)ccn3n2)cc1
",2.8153,0.426906372165,2.64214559363472
"O=c1c2ccccc2nc(/C=C\c2c[nH]c3ccccc23)n1-c1ccccc1
",5.0374,0.468219338955,2.1951052277025145
"CCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)nnc2c1-c1ccc(OC)c(OC)c1
",4.58502,0.440583034451,2.414783280857474
"C#CCN(CC#C)C(=O)CC1(O)CCCCC1
",1.1667,0.749674746275,3.1825127356867107
"COc1ccc([C@@H](O)[C@H](C)NC(=O)c2c(F)cccc2F)cc1
",2.8253,0.884130598098,2.7073208509373217
"COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cccc(S(C)(=O)=O)c2)cc1
",4.7967,0.579360295134,1.8807332975896018
"O=C(NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1cc(F)ccc1O
",2.3098,0.877351830915,2.518276733964907
"O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1
",3.7979,0.719004586119,2.502878736899392
"COc1ccc(C[NH+]2CCC[C@H](Cn3ccnn3)C2)c2ccccc12
",1.935,0.778212700892,4.127722869530686
"Cc1cc(C)cc(NC(=O)C(=O)NCc2ccccc2CO)c1
",2.05064,0.759600062552,1.9843989075892183
"COc1ccc(C(=O)/N=C2\N=[NH+][C@@H](c3ccc(Cl)cc3Cl)S2)cc1OC
",3.4852,0.817733904583,3.6282933612260115
"Cc1cc2c(NCCCn3cccn3)ncnc2s1
",2.69842,0.7229526547409999,2.5203233940739675
"COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
",2.9703,0.470956477645,3.4364576916133007
"COC(=O)c1cnc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)s1
",3.852,0.692395151738,2.5316837676750708
"C[C@H](NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1)C(C)(C)C
",1.9735,0.8417741986049999,3.5412407437032467
"CC[C@@H](Cc1ccccc1)NC(=O)N1CCC([NH+]2CCCC2)CC1
",1.8604,0.854985166982,3.8299112595247617
"NC(=O)N1CCC([NH+]2CCC[C@@H](Oc3ccc(Cl)c(Cl)c3)C2)CC1
",1.9626,0.855893934604,4.250052957583758
"O=C(Nc1cccnc1N1CCOCC1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",3.7003,0.501239298426,2.470849361653785
"COC(=O)c1c(NC(=O)Cc2ccc(C)cc2)sc2c1CCCC2
",3.90312,0.828421620072,2.00009683113934
"CCN1CC[NH+](C[C@@H](C)CNC(=O)N[C@H]2CCC[NH+](C)C2)CC1
",-2.1808,0.475874259519,5.543426861558113
"CCn1cc(Br)c(C(=O)Nc2ccccn2)n1
",2.3128,0.946349321153,2.2178281203020944
"CC(=O)c1ccc(-n2cc[n+](CC(=O)Nc3ccc(C)cc3Cl)c2)cc1
",3.5679199999999995,0.539193543024,2.4853561491053893
"Cc1cc([N-]S(=O)(=O)[C@H](C)C(N)=S)ncc1Br
",2.1621200000000003,0.8538153793009999,4.3703245478648105
"C[C@@H]1Cc2cc([C@H](O)CN(C)Cc3ccccc3)ccc2N1S(C)(=O)=O
",2.5626,0.8423911541150001,3.028076226767808
"O=C(CCCn1ccnn1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
",2.821,0.7020859761570001,2.5899991018859283
"O=C(C1[C@H]2CCCC[C@@H]12)N1CCC(c2c[nH]c3ccccc23)CC1
",4.3101,0.84212174131,3.249832878656472
"O=C(NCc1[nH+]ccn1CCc1ccccc1)c1cccc2[nH]ccc12
",2.9562,0.549143428412,2.9807777412119107
"Cc1cc(NC(=O)c2cc3cccnc3n(C)c2=O)ccc1Br
",3.25672,0.7389799220800001,2.167410446050757
"N#CCSCCC[NH+](C1CCCC1)C1CC1
",1.6231799999999998,0.6898428785349999,4.785905057973377
"C[NH+](Cc1cnc(-c2cccnc2)s1)C[C@H]1CCC[C@@H]1O
",1.3808,0.886670427077,4.380671452056511
"CC(C)CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
",2.965,0.862127796123,1.9816531309216818
"COC(=O)[C@]1(C)CCN(CC[NH+]2CCCC2)C1
",-0.4499,0.703026359568,4.652880229682992
"O=C(CCOc1cccc2cccnc12)Nc1ccc(F)cc1
",3.7815,0.7566592530130001,1.7966713458785415
"C=C(C)C[NH+](CC)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1
",0.15968,0.69937325221,4.489727232691688
"Cc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cccc(F)c1
",4.54702,0.7404213942219999,3.057505625765636
"CC(C)c1nc([C@H](C)NCc2ccc(C#N)cc2)cs1
",3.98898,0.871666212754,2.7702727124646422
"CC(C)c1nc(C(=O)NCc2ccco2)n[nH]1
",1.4511,0.8466181069509999,2.60677523568671
"COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)CCO)[C@H]4C2=O)c1
",0.4279,0.748415586462,4.845557010883061
"COc1cc(Cl)c(C)cc1NC(=O)CCCn1ccnn1
",2.66742,0.887021448592,2.267575823822
"CCCCCn1nc(C(=O)Nc2nccs2)c2ccccc2c1=O
",3.2955,0.685368275491,2.166711064859584
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)C[C@@H]1CCCO1
",1.7515,0.8442107135510001,3.8397356161949023
"COc1ccc(S(=O)(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1NC(C)=O
",2.331,0.830042040548,2.591662686587938
"C/C=C/C=C/C(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1
",4.2484,0.58803124533,2.5378485649508224
"Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)sc2n1
",2.64874,0.601087427095,3.2822412150811964
"CCN(C[C@H]1CCOC1)C(=O)N[C@H](C)c1cc(C)oc1C
",3.02544,0.897969393394,3.279239363041357
"O=C(C[NH2+]Cc1ccc(F)cc1)NC1CCCCC1
",1.338,0.8380249862450001,2.8633756568112307
"COc1ccccc1N1CCN(C(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)CC1
",2.4084,0.7198361125839999,2.6669440608166517
"COCC[NH+](CC1CCC(C[NH3+])CC1)C1CC1
",-0.2716,0.655648670822,4.926460037375299
"CC[NH2+][C@H](C=C(C)C)[C@]1([NH+](C)C)CCC[C@H](C)C1
",0.9979,0.6928595703820001,5.6524927216767855
"C[C@@H](CNc1cc(Cl)nc(N)n1)[NH+](C)C1CC1
",0.1897,0.674849003888,4.558506713793534
"CC(C)CN(C(=O)COCC(=O)[O-])C1CCCC1
",0.1801,0.667820940775,2.816329397734457
"Cc1c(C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cnc2c1c(=O)n(C)c(=O)n2C
",-1.26398,0.754370823495,4.115711666328248
"CCCCCc1nnc(NC(=O)[C@@H](C)n2c(=O)oc3ccccc32)s1
",3.3784,0.6398087674840001,2.8226834511913417
"Cc1cc(Cl)ccc1NC(=O)[C@@H](C)N1CCO[C@H](C)C1
",2.69612,0.92821710124,2.709165085143137
"CCCC(=O)N[C@@H]1CCC[NH+](CCc2nc(-c3ccccc3)no2)C1
",1.2427,0.8028345129279999,3.9417757132068183
"Cc1nc(C)c(CC(=O)N(CCC(C)C)C2CC2)c(=O)[nH]1
",1.96634,0.8758344484799999,2.679933730322279
"CC[C@@H](CCO)NC(=O)N[C@H]1CCC[NH+](C2CCCCC2)C1
",0.8266,0.596163520494,4.619089938585914
"Cc1cc(C(=O)N2CCN(CCNC(=O)Nc3ccc(F)cc3)CC2)no1
",1.70162,0.836774949471,2.110957530269589
"C[C@@H]1C[C@H]([NH3+])CN(CCCC(C)(C)C#N)C1
",1.26868,0.79065786237,4.182869854870727
"CCOC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
",1.8473,0.4581811139500001,2.1410283585817744
"COCc1ccc(C(=O)N(C[C@H]2CCCO2)c2ccncc2)cc1
",3.0538,0.8091020019249999,2.64524224853575
"C[NH2+]Cc1ccccc1Cc1nc2ccccc2n1C
",1.8573,0.773246690613,2.8147752118370613
"CCCCN(CC)[C@H](C[NH3+])c1cc(Cl)cs1
",2.8065,0.7989151966470001,3.895956791022936
"O=C(N[C@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1cnc(Oc2ccccc2)cn1
",2.9563,0.908067215974,4.141933641492991
"CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)CC1
",3.4639,0.6969065805619999,2.166570230459598
"Cc1noc([C@H](NC(=O)C=C2CCSCC2)C(C)C)n1
",2.64472,0.8618638191760001,3.6701565036734336
"C[C@H](OC(=O)[C@]1(C)CCCS1)c1ccc(Cl)s1
",4.2914,0.744941020017,3.9646436382936407
"CNC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1
",2.4379,0.81954058917,1.907841894899109
"C[S@@](=O)c1ccc(NC(=O)c2ccc3[nH]c(=S)oc3c2)cc1
",3.48009,0.704310994331,2.9728065769894894
"C[C@@H](CCCO)NC(=O)C(=O)Nc1cc(Cl)ccc1N(C)C
",1.6217,0.699475496131,2.7184454633082016
"COc1ccc(-c2ccc(C(=O)N3CC[C@@H](C)[C@@H](O)C3)c(F)c2)cc1
",3.3442,0.912620881304,2.7544397866676023
"O=S(=O)(Nc1cccc(Cn2cccn2)c1)c1ccc(F)cc1F
",3.0104,0.761930078985,2.1079889125873024
"COC[C@H](C)OC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.2489,0.51963386015,4.727061626316281
"CCCN[C@H]1CC[NH+]([C@@H]2CCC[C@H](C)[C@@H]2C)C1
",1.4679,0.7668939516429999,5.135710620833293
"Cc1cc(NC[C@H](Cc2ccccc2)[NH+](C)C)n2ncnc2n1
",0.60042,0.712983546193,3.6890966900470388
"COc1ccc(NC(C)=O)cc1NC(=O)CNc1cccc(Cl)c1
",3.3576,0.7341820499089999,1.8056918166191789
"c1ccc2cc(CN3CCC([NH+]4CCCCC4)CC3)ccc2c1
",2.873,0.908869574286,3.196995960264804
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(C)cc1Br
",4.36282,0.8235733579269999,2.981992738425776
"C[C@H](O)[C@@H](C)SCC(=O)Nc1nc2ccccc2s1
",2.7373,0.8857777253910001,3.0285979667502896
"O=C(c1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2Cl)C1
",4.277,0.693388471379,2.4500501312718246
"C[C@H](Nc1cnn(C)c(=O)c1Cl)c1ccc2c(c1)NC(=O)CO2
",1.9377,0.900765806009,3.073144045816268
"CNC(=O)c1ccc(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)cc1
",2.5575,0.7458972079430001,1.95095562158574
"CCCCc1ccc(NC(=O)CS(=O)(=O)NC)cc1
",1.5169,0.804367490955,1.970492434648777
"Cc1nn(Cc2ccccc2)c(C)c1C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
",5.59144,0.33229149063700003,2.703316331174543
"Cc1cnn(-c2ccccc2)c1NC(=O)C12CC3CC(CC(C3)C1)C2
",4.33562,0.8691215077940001,3.5943104413373685
"O=[N+]([O-])c1ccc(N2CCN(Cc3ccsc3)CC2)cc1
",2.9785,0.637042228182,1.9958176431307832
"O=C(N[C@@H]1CCCSC1)N1CCOC[C@@H]1C1CC1
",1.7024,0.8368052262450001,3.5968013644794947
"O=C1CC[C@H]2OC[C@H](c3ccccc3)N12
",1.7064,0.700464816746,3.1280391218423302
"Nc1ccccc1NC(=O)N[C@H]1CCOC1
",1.1792,0.664339712617,2.4838856599800643
"Nc1cc(=O)[nH]c(CCNC(=O)c2csc(-c3cccs3)n2)n1
",1.5096,0.653401433009,2.6998292834633446
"CCCn1nc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)c2ccccc2c1=O
",2.0178,0.62814042878,3.823124585847177
"Cc1cc2nc3sc(C(=O)NCCCc4ccccc4)cc(=O)n3c2cc1C
",3.88864,0.5080142774899999,2.3448077369703557
"CCOc1cccc(-c2cc(N)ccc2C)c1
",3.64292,0.7909906066,1.707072351071325
"CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12
",3.8143,0.656923005466,2.3408930147481333
"CN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",1.0343,0.849218030129,4.092548568436314
"CC(=O)Nc1ccc2[nH]ccc2c1
",2.1263,0.68555633956,1.8819719745410504
"CC(C)[C@@H](C(=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
",-0.0347,0.448712968219,3.2043503277151637
"Cn1cc([C@H]2C[C@@H]2C(=O)NCCc2nc3c(F)cccc3n2C)cn1
",1.9083,0.7755680176049999,3.3079946419531625
"COc1ccc(F)c(NC(=O)N[C@H](c2ncc(C)s2)C2CC2)c1
",3.87202,0.843576580649,2.925390440047039
"CCCN[C@]1(C#N)CCC[C@@H](Sc2nnc(C)o2)C1
",2.6747,0.88985135593,3.926283501341485
"O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1cccc(Br)c1)c1ccccc1
",3.6229,0.5572553833439999,3.0454629232743304
"O=C(/C=C/c1ccc(Br)s1)OCCN1CCOC1=O
",2.5192,0.6064543353899999,2.686407917883491
"Cc1cc(/C(C#N)=C/c2ccc(Oc3cnccn3)cc2)ccc1[N+](=O)[O-]
",4.5497,0.27424751607700004,2.4737501376621966
"CC(C)(C)[NH2+]CCNC(=O)c1c(O)cc(Cl)cc1Cl
",1.7907,0.74788946639,3.3403394050629784
"Cc1occc1-c1nnc(SCn2nnc3ccccc3c2=O)o1
",2.4927200000000003,0.521424594256,2.611633683110897
"Cc1ccc([C@@H]2CCCCN2C(=O)NC[C@@H]2C[NH+](C)CCN2C)cc1
",1.0603200000000002,0.871644075114,4.080965937061947
"CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1
",3.6692,0.832378485491,2.966243317265974
"CC1CC[NH+]([C@H](CNC(=O)NC[C@H]2CCC[C@@H]2O)c2cccs2)CC1
",1.5642,0.623010813994,4.565397762630744
"CC(=O)NC[C@H]1CCCN(C(=O)c2cccc(-n3cccn3)n2)C1
",1.2556,0.927274904991,2.8150054401267686
"CCOC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(C)ccc1O2
",3.92142,0.8513769438169999,2.189240838062592
"COc1cccc(CNC(=O)COc2ccc(C(C)C)cc2)c1
",3.5138,0.8311980242199999,1.6568498321454328
"Cc1ccc(F)c2c1CCCN2C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
",3.2229400000000004,0.890784543569,2.7254954005074605
"NC(=O)CCN(Cc1ccccc1)C(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",1.4581,0.872999654687,4.026734752813138
"C[C@H]1C[C@H]1CNC(=O)c1ccc2c(c1)OCC(=O)N2
",1.4033,0.8719946365160001,3.000829897084107
"COCCc1noc([C@H](C)Nc2nc3c(s2)c(C)nn3C)n1
",2.0832200000000003,0.74576634588,3.4131299020515256
"Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCc2ccccc2C1
",2.88734,0.670816989457,2.5741767754318943
"CC(C)c1ncc(Cl)c(C(=O)N[C@H](C)c2nc[nH]n2)n1
",1.8625,0.902758718205,3.549097467709397
"CC(C)CC(C)(C)CNC(=O)N1CCC(C(=O)N2C[C@H](C)O[C@@H](C)C2)CC1
",3.1161,0.7855318872139999,3.3101273619451206
"Clc1ccc(-c2cnc3ccc(I)cn23)cc1
",4.2593,0.572739348201,2.260045231762064
"Cc1cc2nc(C(F)(F)F)c(=O)n(CC(=O)Nc3ccccc3C)c2cc1C
",3.97926,0.7114129781730001,2.2721180709784523
"C[C@@H]([NH2+]C[C@@H]1CNc2c(C(N)=O)cnn2C1)c1cccc2ccccc12
",1.5015,0.6576413808739999,4.2081179959985775
"COc1cc(C)c(SCCC(=O)Nc2cccc(C#N)c2)cc1OC
",4.0048,0.7323456636229999,2.130150576835982
"CN(C(=O)CNC(=O)OCc1ccccc1)C1CCOCC1
",1.5502,0.904283643113,2.1185761044395046
"CC(C)(C)OC(=O)N1CCC[C@H](Oc2nccc(Cl)n2)C1
",2.9083,0.7788464776880001,2.9567649937387976
"O=c1c2ccccc2ncn1-c1ccc(Cl)c(C(F)(F)F)c1
",4.0579,0.651624321892,2.076433067148926
"O=C(NCc1[nH+]ccn1CCc1ccccc1)N1CC[NH+](C2CC2)CC1
",0.1174,0.779884327405,4.170445076508194
"COC(=O)[C@]1(F)CCN(C(=O)NCCc2ccccc2Cl)C1
",2.1791,0.864564423453,2.9443129350418022
"C[C@H](O)CC(C)(C)C[NH2+][C@H](C)C(C)(C)C
",1.7815,0.727230803351,4.640698515151724
"Cc1cc(NC(=O)CCCOc2ccccc2C)no1
",3.08914,0.811897700384,1.9065190342578349
"C[C@@H]([C@@H](C)S(C)(=O)=O)[NH+](C)Cc1ccc(N2CCCCC2)cc1
",1.5132,0.862393905334,4.01326679393343
"COC(=O)c1cccnc1-n1c(=O)[nH]c2ncccc2c1=O
",0.2556,0.6961425749869999,2.4062742256731084
"COc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1
",2.9012,0.854456546816,2.111273139751182
"O=C(NCc1ccc(Cl)nc1)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",1.7619999999999998,0.8592259946349999,2.8235471973368838
"CC(C)(C)OC(=O)N1CC[C@H](C(=O)NC2(c3cccc(F)c3)CC2)C1
",3.188,0.899223658043,2.7970160718018846
"O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1
",2.347,0.8005961967190001,3.440086114198873
"CCOc1ccc2c(c1)=[NH+][C@@H](SCc1ccccc1Cl)[NH+]=2
",-0.6303,0.802295450286,4.135344169283432
"CC[C@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccc2nc(C)c(C)nc2c1
",3.58304,0.751361663526,3.0171092376037087
"CCCN(C(C)C)[C@@H](C[NH3+])c1ccc(Br)cc1F
",2.9916,0.850022725875,3.523088689218964
"O=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3cc(-c4ccccc4)[nH]n3)C2)nc1
",3.0663,0.508897097209,2.9679598993591334
"CCC[C@@H](CC)n1cc(C#N)c([O-])nc1=O
",0.93978,0.7667874681910001,3.9280096858025755
"CSc1nncc(-c2ccc(Br)cc2)n1
",3.023,0.7849629038279999,2.260090542775295
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCCc1ccc2c(c1)OCCO2
",1.6027,0.7037313551369999,2.8672938526016694
"CCCCNC(=O)[C@H]1CCCN(c2cn[nH]c(=O)c2)C1
",0.9026,0.796413720442,2.8178293926265847
"CCOc1ccc(CN2CCN(C(=O)c3ccc(Cn4ccccc4=O)o3)CC2)cc1
",2.8463,0.582693454671,2.233845242063936
"C[NH2+][C@@H]1CCC[C@@H]1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
",1.1205,0.636933947841,3.8623438723251766
"CC(C)(C)c1ccc(NC(=O)NNc2ccc(Cl)nn2)cc1
",3.5761,0.737025876696,2.278094353403654
"CC(C)c1ccc(NC(=O)C(=O)NC[C@]2(O)CCc3ccccc32)cc1
",2.6987,0.737207655453,2.7771342463682664
"COc1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1
",2.94352,0.934563435516,1.6673384527340964
"Cc1ccccc1OCCCC(=O)Nc1cc(Cl)ccc1C(N)=O
",3.54502,0.7343123859530001,1.8311170749429448
"COc1cccc(-c2noc(CSc3cccc[n+]3[O-])n2)c1
",2.6709,0.40760493142,2.4605548475713714
"C[C@H](CO)CNC(=O)NCc1ccc(-c2ccccc2C#N)cc1
",2.65288,0.76100297773,2.5051483183482923
"CCOc1ccc(S(=O)(=O)N[C@H](C)c2nnc3ccccn23)cc1
",2.1675,0.741594921118,2.5987849699320016
"CCc1ccsc1C[NH2+][C@H](C)C(=O)N1CCCCCC1
",2.165,0.8907936544089999,3.6836026719788126
"Cc1ccccc1OCc1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C
",3.48952,0.719171070017,2.9114079389024083
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1
",3.4973,0.7928866508140001,2.5800950023491005
"C[C@H]1CCC[C@H]([NH+]2CCCC[C@@H]2[C@@H]2CCCC2=O)C1
",2.3717,0.8128218862250001,5.066694451048724
"COc1ccccc1C[C@H](C)[NH2+][C@@H](C)[C@@H]1COc2ccccc21
",2.7543,0.885141703596,3.827400460267096
"COC[C@@H](NS(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-])c1ccco1
",2.47064,0.603274901718,3.002554573134228
"C[C@H]([NH2+]CC(C)(C)C[C@@H](C)O)c1cccc(C(F)(F)F)c1
",3.1269,0.8212080093449999,4.037929553540513
"CC(C)CNC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.3411,0.840973877594,2.57193570234054
"CCCCS(=O)(=O)N(C)Cc1csc(Br)c1
",3.0723,0.7959550107439999,2.5521048259744497
"C[NH+](Cc1cnn(C(C)(C)C)c1)[C@@H](CCO)c1ccccc1
",1.7765,0.860169671778,4.172443329043237
"CC(C)([NH3+])COc1nc(Br)cs1
",1.3049,0.891105931741,4.0512117537155286
"C=CCNC(=O)c1cc2sccc2n1Cc1ccc(Br)cc1
",4.4294,0.629817363472,2.3349717088351074
"Cc1c([C@@H]2C[C@H](Cl)CCO2)cnn1C
",2.18742,0.6725839208740001,3.7099751040613738
"COc1coc(C(=O)N2CCC(c3noc(-c4ccncc4)n3)CC2)c1OC
",2.7616,0.6576868061760001,2.6999887412438603
"CCOC(=O)c1ccc2ncc3c(c2c1)NCCNC3=O
",1.5668,0.826046454861,2.528992851201401
"C[NH+](C)[C@@H](CNC(=O)N[C@H]1CC[NH+]2CCCC[C@H]12)Cc1ccccc1
",-0.7489,0.56269459244,5.216663549872668
"CC(C)[NH2+][C@@]1(C(=O)[O-])CC[C@H](Oc2ccccc2F)C1
",0.2175,0.859973911861,4.295546623604675
"C[C@H]1CCCC[C@H]1[NH2+]Cc1cc(=O)n2c(-c3ccccc3)csc2n1
",3.0651,0.773530079182,3.9419540061467546
"CCSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C
",2.5572,0.8607117062559999,2.5830286542162497
"CNC(=O)c1ccc(CNC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)cc1
",3.6782,0.633464766121,2.6104478783192846
"Cc1[nH]ncc1S(=O)(=O)[N-]c1cccc(OCCCC#N)c1
",2.7948,0.784025490426,3.448614920462192
"[NH3+]CC[C@@H]1CCCCN1C/C(Cl)=C/Cl
",1.7919,0.8005727358849999,4.180507916966526
"O=C(OC[C@H]1CC1(Cl)Cl)[C@@H]1CC(=O)N(CCc2ccccc2)C1
",2.8146,0.577935861342,3.1113516545087503
"C[C@H]([NH2+][C@@H]1CC[C@H](C)[C@H]1C)[C@@H](C)C(=O)[O-]
",-0.2411,0.724074503038,5.496630116376536
"CC[C@H](CNC(=O)N1C[C@H](C)O[C@H](C)C1)c1ccccc1
",2.999,0.916334488089,3.0838638431053065
"CC(C)(C)c1nnc(-c2ccccc2N)o1
",2.6163,0.743306483603,2.2486320417818995
"CCN(CC)c1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1
",2.0063,0.803121508759,2.7553083953192288
"Cc1ccc(-c2noc([C@@H](C)N(C)Cc3cnccn3)n2)cc1F
",3.16712,0.7067111927770001,2.963702390746482
"Cc1nnn(-c2ccccc2)c1C(=O)NC1CC1
",1.46792,0.894987321421,2.0997041137747203
"CN/C(=[NH+]\C)SCc1ccc(OC)c([N+](=O)[O-])c1
",0.1224,0.360895727517,3.2813454102933277
"CC(=O)N[C@@H](C)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-1.3072,0.605516415476,4.370309646756197
"CCN(C(=O)Nc1cccc(OCC(C)C)c1)[C@@H]1CCS(=O)(=O)C1
",2.7623,0.8474245708779999,2.741965245538747
"O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1cc(Cl)cc(Cl)c1
",5.3129,0.7521009897609999,2.1645014536665474
"CN(C)c1ccc(NC(=O)c2ccoc2)cn1
",1.9929,0.881769439205,2.235181966455942
"O=C(CC1=c2ccccc2=[NH+]C1)OCc1nc2ccccc2c(=O)n1Cc1ccco1
",0.0358,0.462844050915,3.1877353181417036
"CC(=O)OC1CC[NH+](Cc2c(C)nc3sc(C)cn23)CC1
",1.12304,0.8758737731309999,4.04029655393934
"CC(C)[C@H](C[NH2+]Cc1cccc2cccnc12)N1CCOCC1
",1.655,0.8888744766940001,3.5365730390711487
"CC(=O)c1cccc(NC(=O)C(=O)N[C@H](C)c2nc(C)cs2)c1
",2.47002,0.664801434967,2.6362977889481383
"C[C@H](NC(=O)c1cccc(SCC#N)c1)c1cccc(-n2cncn2)c1
",3.3739800000000004,0.665878264477,2.874152868075328
"O=C([C@@H]1N=C2SC=CN2[C@@H]1CN1CC[C@@H]2N=CN=C2[C@H]1c1ccncc1)N1CCCCC1
",2.3192,0.7061584078650001,4.884221100626375
"CCOC[C@@H]1CCN(C(=O)[C@H](C)Cc2ccccc2)C1
",2.7502,0.7944162263600001,2.7614172897806046
"Cc1ccc(N2CCC[C@@H](NC(=O)NCCSCC(C)(C)O)C2)cc1
",2.76712,0.646613776413,2.8558710103927036
"CSc1ncccc1C(=O)N1CSC[C@H]1C(=O)[O-]
",0.0685,0.750929930702,3.459509573834349
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"Cc1c(Cl)cc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1[N+](=O)[O-]
",3.51032,0.406605470514,2.6190053468604653
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",2.1898,0.843016148109,2.664255830623647
"COc1cccc(C[NH2+][C@H](C)c2cc(F)ccc2O)c1
",2.3645,0.881071855404,3.3247815036734334
"COCCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc([N+](=O)[O-])ccc1O)N2
",4.1521,0.324292643151,3.5130561865013803
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",1.65732,0.936790963767,2.070676202382669
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",4.44798,0.619546214056,2.5258566797629847
"C[C@H]1CCc2nc(CN3CCN(C(=O)CC(F)(F)F)CC3)sc2C1
",2.8645,0.8244242164769999,3.0398079759426704
"CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3O)CC2)(c2cccc(C(F)(F)F)c2)C1=O
",3.1665,0.6438265154739999,3.0812913605128105
"OCCCc1nc2ccncc2[n-]1
",0.5119,0.7546737131039999,4.052518292518949
"COCCOC(=O)c1nc(C2CC2)n2ccccc12
",2.0149,0.612355357452,2.353923302498877
"CC[NH2+][C@@H](CCCc1ccccc1)[C@@H]1C[NH+](C)CCN1C
",-0.2101,0.737377282189,4.978497454578578
"O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1[N+](=O)[O-]
",2.4272,0.347432497477,1.9260729158248413
"O=C(N[C@H](CC(F)(F)F)c1ccc(F)cc1)N1CCC[C@@H]1c1ccco1
",4.9589,0.7408059578239999,3.163790215176661
"CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)CC1
",3.3273,0.6435640734120001,2.904992129842416
"CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F
",3.5724,0.478720240189,2.6918182691436754
"COc1cc(-c2noc(C)n2)ccc1OCc1ccccc1F
",3.77172,0.6959717624930001,1.96565375898782
"O=C([C@H]1COc2ccccc2O1)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",2.6957,0.75516138512,3.1275913973514253
"C[C@@H](CNC(=O)N(C)Cc1nccs1)N1CCOC[C@H]1C
",1.3937,0.902023097897,3.509809425532927
"FC(F)(F)Cc1ccc(NCc2ncn(-c3ccccc3)n2)cc1
",3.9842,0.741443240283,2.3777445096756384
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",3.2038,0.704104020418,2.7858575603830182
"N#Cc1ccc(OCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
",1.99148,0.92799706922,1.9441858515612582
"Cc1cnc(CN2CCN(C(=O)c3ccccc3O)CC2)o1
",1.64662,0.941014665827,2.1776464341098336
"CC(C)c1nn(-c2ccccc2)cc1CN1CCOC[C@@H]1C#N
",2.72008,0.8669036153399999,3.1833050816554302
"Cc1cccc(-c2cccc(CNC(=O)NCc3ccc(C(N)=O)o3)c2)c1
",3.35332,0.614583691633,2.1164744133864737
"C[C@H]1CCC[C@@H](C)C12NC(=O)NC2=O
",1.0207,0.5761127491260001,4.3026238065473805
"C[C@@H](Cl)CC(C)(C)[C@@H]1CCOC2(CCOCC2)C1
",4.0058,0.698651500326,4.477594080369268
"N#Cc1cc(Cl)nc(NNC(=O)CCn2ccccc2=O)c1
",1.30178,0.646590201681,2.6354906028443263
"O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
",1.7805,0.648495842703,2.9734511443734544
"O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCc2ccccc21
",2.9754,0.566936563523,2.435271916093207
"COc1ccc(NC(=O)N(CC[NH+](C)C)Cc2ccccc2F)cc1
",2.0129,0.8096770618350001,2.7133565109019173
"Nc1nc(CCNC(=O)[C@H](c2cccnc2)N2CCCC2)cs1
",1.6161,0.847378280219,2.8831792388415285
"CCCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21
",2.1543,0.827808390155,2.745076055461901
"O=C(NCc1cccc(OCc2ccccc2)c1)N1CCC([NH+]2CCCC2)CC1
",2.6183,0.788834756452,3.0787112542582555
"Cc1ccc(/C(N)=N\OCC(C)C)cc1F
",2.42702,0.484766032256,2.312283001287509
"C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/c3cccs3)cc2)C[C@@H](C)O1
",3.6494,0.813917140914,2.953903617620199
"COCC(=O)O[C@H](c1cccc(C(F)(F)F)c1)C(C)C
",3.5921,0.7579817865530001,2.7528566021598517
"COC(=O)[C@](O)(c1c(N)n(-c2ccc(C)cc2)c(=S)[nH]c1=O)C(F)(F)F
",1.70861,0.548854583756,3.3323499811974986
"CCN(C(=O)c1c(C)oc2ncnc(N3CCOCC3)c12)c1ccccc1C
",3.34294,0.678510264456,2.6085458138934343
"NC(=O)[C@@H]1CCN(C(=O)NCc2ccccc2OC2CCCC2)C1
",2.0248,0.869745170026,2.5870395538391424
"Oc1ccc(Br)cc1/C=N/c1n[nH]c2ncccc12
",3.1766,0.702732364767,2.831819013454586
"Cc1cc(NC(=O)[C@H]2CSC(=O)N2)ccc1OC(C)C
",2.54572,0.893588217083,2.812753971205902
"N#Cc1ccc(CNC(=O)NC[C@H]2CCCO2)cc1
",1.5364799999999998,0.868932167938,2.44177914731101
"COc1cccc([C@H](NC(=O)C2=NC=C([N+](=O)[O-])C2)c2nccn2C)c1
",1.5971,0.630206610148,3.43151485753792
"C[NH2+]Cc1ccc(C[NH+](C)C2CCCCC2)nc1
",0.1222,0.783858825797,4.822901041289971
"C[NH2+][C@H](c1ccc2cc(OC)ccc2c1)[C@@H]1CCO[C@H]1C
",2.5077,0.935836139669,4.045594377655501
"Cc1cc(C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)c(C)n1C(C)C
",2.34442,0.8175369623209999,3.1665360777495066
"CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)CC1
",2.5283,0.658594412755,4.044405183185631
"Cc1ccc(CCNc2ccccc2S(C)(=O)=O)cn1
",2.44812,0.918271741608,2.0088855756112185
"O=C(Nc1cnn(CC(F)F)c1)N1CCC[C@@H](C[NH+]2CCCCCC2)C1
",1.851,0.836692930243,4.106006406536865
"Cc1cccc(NC(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)c1
",3.96002,0.638857206408,2.0421727400068
"C[NH2+][C@H](Cc1cc(C)nn1C)c1cscc1C
",1.57544,0.886003176611,4.2525113876208
"C=CCn1c(COc2ccc(OC)cc2)nc2ccccc21
",3.8099,0.628737084603,1.9053976360329088
"CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccccc2Br)c1
",4.795,0.48154999894,2.6205302805037824
"CCC1CCC(C#N)([C@H](O)c2ccc(C)c(F)c2)CC1
",4.2777,0.857927472226,3.358073411765341
"COc1ccccc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O
",4.0708,0.7563029306769999,1.944384387700424
"CC1(C)CCCC[C@@H]1NC(=O)NC1(C(=O)[O-])CCCCC1
",1.7072,0.837876288672,3.5400628717228813
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2F)C1
",4.5071,0.685736463183,2.814531679569209
"Cc1ccc(CCC(=O)N2CCc3ccc(Cl)cc32)o1
",3.76332,0.836432118405,2.1876809775776724
"O=C([O-])c1ccc(C2SCCCS2)cc1
",1.9188,0.7949494600920001,2.965139916657225
"Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21
",-0.1525,0.731897364824,3.737584252690713
"CC(C)N(CC(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1)c1ccccc1
",1.1946,0.738589249452,2.36301475011544
"Cc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1[N+](=O)[O-]
",0.61182,0.503518151673,2.2400333571867566
"O=C1CCCN1Cc1ccccc1CNC(=O)N1CCOC[C@H]1C1CC1
",2.1294,0.881383268825,2.9314667142291735
"C[NH2+][C@@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)CCC1(C)C
",1.51912,0.922278489229,3.974334481733643
"CCOc1cccnc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.4967,0.7567711888609999,2.2755004236089285
"CC(C)[C@H]1C(=O)NCCN1C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",-0.2494,0.678349945043,5.705012760809182
"CCCNC(=O)C1CN(C(=O)c2cccs2)C1
",1.3463,0.888612852278,2.025469200498493
"O=c1ccc([O-])nn1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",-1.4123,0.575949411497,3.876258822089565
"Cc1ccccc1-c1cccc([C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
",4.78142,0.756235893255,2.633523537865232
"Cc1cc2cc(NS(=O)(=O)N(C)C)ccc2[nH]1
",1.69462,0.8809418302700001,2.337867250736876
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2)C1CC1
",2.0098,0.8151446069930001,2.491956006201125
"CCOC(=O)CCNc1c(Cl)cccc1C(F)(F)F
",3.7239,0.8174933440119999,2.131056183343522
"CC(C)NC(=O)c1cc([C@@H]2CN(C(=O)CCC3CCCC3)CCO2)nc2ccccc12
",4.2433,0.7238387421600001,2.9311670165269414
"COc1cc(/C([O-])=N/S(=O)(=O)c2ccc(Cl)cc2F)cc(OC)c1C
",2.30052,0.581777771187,2.8135192040296855
"C[C@H]([NH2+][C@H](C)c1ccccn1)[C@@H](C)C(=O)[O-]
",-0.5195,0.757630585297,4.696309894467908
"Cc1cccc2c1=[NH+][C@H](COc1ccc(F)cc1)[NH+]=2
",-2.04678,0.6939714254960001,4.080030895562756
"COC(=O)c1sccc1NC(=O)N1CCC[C@H]1c1cccc(C)c1
",4.21212,0.814842569436,2.6495738839591514
"CC(C)(C)C(=O)Nc1nc(CC(=O)N(CC(F)F)C2CC2)cs1
",2.9263,0.8545981540880001,2.690281008787201
"COc1ccc(NC(=O)CC2CCCC2)cc1
",3.214,0.853545141336,1.5555953102550006
"O=C([C@H]1CCCN(c2nccs2)C1)N1CCC[C@H](c2ccn[nH]2)C1
",2.4888,0.927204849005,3.3933053538618796
"Cc1cc(C)nc(SCC(=O)NCC2(C)Cc3ccccc3C2)n1
",3.10684,0.662021782007,2.5564800890578923
"C[C@@H]1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1
",1.7187,0.510590878439,2.9631758637216734
"C[C@@H](NC(=O)N[C@@H](c1ccccc1)C1CC1)c1ccc2c(c1)OCCO2
",3.9693,0.8263414931,2.872231842152424
"Cn1ccnc1[C@@H](CCc1ccccc1)OC(=O)[C@H]1COc2ccccc21
",3.8134,0.6066174690039999,3.250989471294069
"CCCC[NH+](CC)Cc1ccc(C(=O)NN)cn1
",-0.11,0.370717751998,4.027470496911274
"O=C(NC[C@@H](O)c1cccs1)c1ccc(-c2ccccc2)cc1
",3.8785,0.7242447839659999,2.2529188484856157
"Cc1ccc(C)c2nc3c(cc12)CN(CCN1CCOCC1)C(=O)O3
",2.49824,0.857526852805,2.7478839284843346
"CC(C)NC(=O)CN(c1ccc(C[NH3+])cc1)C1CC1
",0.9219,0.812679319105,2.8545773458913803
"Cn1c(CCNC(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)nc2ccccc21
",3.1857,0.8214554320640001,4.345938980788028
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCc1cccc(Cn2ccnc2)c1
",3.73334,0.4698823497290001,2.3210052420639364
"O=S(=O)(Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)o1)c1ccccc1
",3.6992,0.4768359376100001,2.4197284509329915
"CC(C)CCC(=O)N1CCN(C[C@@H](O)c2ccc(F)c(F)c2)CC1
",2.5786,0.8635196736570001,2.597088322461824
"O=C(NOCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
",2.8906,0.483186310136,1.9970222582856567
"CCOC(=O)NCCC(=O)Nc1ccc2c(c1)COC2
",1.7915,0.8667198097650001,2.1514769289946774
"Cc1cccc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1
",4.62082,0.516353795279,2.0752608515612567
"CCCC(=O)Nc1ccc(NCc2cccs2)cc1
",4.0988,0.801155304747,1.7842844680000418
"CC(C)C[C@H](C)N(C)C(=O)CN1CC[NH+](Cc2ccccn2)CC1
",0.6751,0.811756606848,3.9828860471252217
"COc1ccc(C(=O)NCCCC(=O)N2CC[NH+](C(C)C)CC2)cc1
",0.3407,0.714591930676,2.991846181231587
"Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3ccncc3)nc2s1
",2.23762,0.7055207559379999,2.5103164160301517
"CC(C)c1ncc(CN2CCN(C(=O)c3cccc(O)c3)CC2)s1
",2.9301,0.917373678229,2.296243663718524
"NC(=O)c1c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)sc2c1CCCC2
",4.5883,0.474781172555,2.318811395910089
"O=C(Cc1ccc[nH]1)Nc1ccccc1C(=O)NC[C@H]1CCCO1
",2.1047,0.762695020166,2.692279611173113
"CCc1noc(C[NH2+][C@H](c2ccccc2)C(C)C)n1
",2.0927,0.868544074021,3.6726007323925938
"C[NH2+][C@@]1(C(N)=O)CC[C@@H](Sc2n[nH]c(=O)n2C2CC2)C1
",-1.0318,0.678136288583,4.6571376725557245
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1Nc1nc(C2CC2)no1
",2.1724,0.8921077792209999,4.093027902672262
"CCCc1cc(C(=O)NC(C)(C)C)[nH]n1
",1.8905,0.8032675348010001,2.5757750418808403
"CN(C(=O)Cn1ccnc1S(C)(=O)=O)c1ccccc1
",0.9496,0.853400341828,2.4212766345522763
"CC1(C)C(=O)NCCN1Cc1csc(CNC(=O)c2ccccc2)n1
",1.7835,0.860628188512,2.4804839555699245
"Cc1cccc(OCCNC(=O)C(=O)Nc2c(F)cccc2F)c1
",2.40692,0.651859183046,1.9830734469291684
"CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
",4.4075,0.393558942605,1.8958913053464224
"ClC1=CC2=CC=N[C@@H]2C(Cl)=C1
",2.6248,0.549154623304,4.491094970492023
"C[C@H](NC(=O)COCC(F)(F)F)[C@@H]1CCCO1
",1.249,0.8133854261210001,3.2157940047634335
"COc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4[nH]nc(C)c4C)s3)CC2)c1
",3.27454,0.6582569115420001,2.5369654843730083
"O=C(Nc1nc(-c2ccccc2F)n[nH]1)c1ccccc1F
",3.0022,0.772710450204,2.1468684121318127
"COc1ccc(NC(=O)[C@H]2C[C@H]2C)c(N2CCN(C(C)=O)CC2)n1
",1.3532,0.910644988107,3.0097335622731882
"COc1ccccc1-n1nc(C)nc1CC[NH+]1CCCCC1
",1.19562,0.913336997439,3.5551430687252186
"CC[C@@H](CNC(=O)Nc1nc(C(C)C)nn1C)c1ccccc1
",3.2538,0.845276198958,2.942814959277808
"Clc1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCSCC2)cc1
",2.1627,0.905785613215,4.035488420954882
"CC[C@H]1CCCC[C@H]1NC(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1
",3.28838,0.848148513327,3.1604755344601165
"CCOc1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2)cc1
",2.0928,0.887818402135,2.0519667815043743
"CCN(C(=O)c1oc2c(c1C)/C(=N/NC(N)=[NH2+])CCC2)c1ccccc1
",0.95852,0.437704533547,3.107539710749224
"O=C(Nc1ccc(F)c(F)c1)c1nc(Cl)ccc1Cl
",3.9189,0.825920780036,1.9429385884949308
"COC(=O)c1ccc(C(=O)N2CCC(N(C)c3ccccc3)CC2)cc1
",3.2142,0.780945069807,1.9336727327069043
"Cc1n[nH]cc1CNC(=O)Nc1ccccc1F
",2.17892,0.781209062286,2.4493846567611453
"COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1
",2.9652,0.284792562109,4.3731443006246735
"Cc1nc(-c2cncc(Br)c2)cc(N2CCC(O)CC2)n1
",2.57062,0.900981416366,2.4626859281244773
"CC(C)CCN(C)C(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.5849,0.810392014826,2.1873856648790646
"Cc1ccc(-c2ncc(CN(CCC#N)Cc3ccccn3)s2)cc1
",4.4294,0.606477520418,2.4191776850702147
"Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccc(F)c(Cl)c1)CO2
",4.1821199999999985,0.7215272970469999,2.360018262852435
"CCc1cc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccc(OC)cc2F)no1
",0.9052,0.6915781756899999,4.136993115928154
"O=C(NCCOc1cccc(C(F)(F)F)c1)Nc1ccncc1
",3.3009,0.814810260939,1.9979721990093375
"CCC[C@H](C#N)NC(=O)[C@@H](C(C)C)N1CCCS1(=O)=O
",0.85498,0.799686674228,3.849402409328388
"CCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1
",3.2185,0.771455381699,2.3398650580109837
"O=C(NC[C@H](O)c1ccccc1Cl)c1cccc(F)c1F
",3.0816,0.900303068985,2.4069652589907857
"C[C@@H](CO)NC(=O)Nc1ccccc1C(=O)N(C)C
",0.8907,0.767441342375,2.3781103854846
"C[NH2+][C@@H]([C@@H]1CCC[C@H](C)C1)[C@]1(C)CCCO1
",1.9436,0.786214135896,4.857137712121281
"COCCCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)N2
",5.5862,0.451762309119,3.387654195890064
"Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccncc1
",2.46472,0.62011060838,2.378976420581278
"Cc1cc2c(cc1C)O[C@@H](C(=O)N1CC[C@H]([NH+]3CCCC3)C1)C2
",0.88654,0.892736976378,4.450155216571688
"COc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4ccc(C)cc4)CC3)=NS2(=O)=O)cc1
",3.82722,0.736634292353,2.3780032808574743
"CC[C@H](C)[C@H](NC(=O)C[NH+]1CCCCCC1)C(=O)OC
",0.1492,0.7007551218770001,4.300699910317963
"Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1
",3.94592,0.624166513052,3.7664911616396326
"COc1ccc(C2=NO[C@](C)(C(=O)[O-])C2)c(OC)c1OC
",0.3454,0.795462755545,3.394047096209828
"CCC[NH+](C)C[C@H]1CCN(Cc2cnn([C@]3(C)CCS(=O)(=O)C3)c2)C1
",0.1634,0.763146786838,4.793675839553822
"Cc1nonc1C(=O)N1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",2.34492,0.907919913916,3.3148230727626986
"C[C@H]1CCC[C@@H](C[NH2+]C[C@](C)(O)CN2CCOCC2)C1
",0.4593,0.760777927991,4.318942180145133
"O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1c[nH]c2ccccc12
",4.6501,0.421635692192,2.2455912219609733
"CCCc1[nH]n(-c2cc(C)ccc2C)c(=O)c1Br
",3.49744,0.904878599613,2.6386182517375967
"COC(=O)[C@@](C)(Cl)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
",1.539,0.355748925192,3.0624372095060632
"C[NH+](CCc1ccccc1)CCn1cc([N+](=O)[O-])ccc1=O
",0.5139,0.6104068974600001,3.5718090583790687
"O=C(NCCN1C(=O)CCCC1=O)c1ccc(F)c(F)c1F
",1.3728,0.68140571697,2.2458695110329114
"C[C@@H](NC(=O)N[C@H]1CCN(c2ccccc2)C1)C(C)(C)C[NH+](C)C
",1.1237,0.7401785300079999,3.828832163671788
"O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(Br)c1
",4.4568,0.413216019524,2.299341844598148
"CCc1ccc(NC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)cc1
",3.5617,0.844247174524,2.3508180988445577
"C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CCC[C@@H]1C1CCCC1
",-0.0016,0.771871640423,5.364686915176517
"CC(C)C(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CC2)CC1
",3.1348,0.896184095766,2.2707265102837244
"CCc1ocnc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.2534,0.789504605762,2.5966735007844846
"O=C(Cc1cc(F)ccc1F)NCCNc1nccc(C(F)(F)F)n1
",2.5444,0.612681761713,2.3654746475478787
"O=C(Cc1ccccc1)Nc1cnn(CCc2ccccc2)c1
",3.307,0.7459429501899999,1.769805157589218
"CC[C@H](CO)NC(=O)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)[nH+]c1
",0.6844,0.7249902763770001,4.30832046132816
"C[C@@]1(c2ccccc2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O
",3.9606,0.823739798003,2.4827440458162684
"CN(Cc1cn2ccccc2c1C#N)C[C@H](O)CN1CCOCC1
",0.93588,0.8674216101250001,3.0886435672170687
"O=C1/C(=C/c2cnc(-c3ccccc3)nc2)CCc2cc(O)ccc21
",4.0617,0.694148465487,2.3688516576729555
"C=CCN(CC(=O)[O-])C(=O)NC
",-1.4363,0.557252402263,3.3962130254276888
"CC[C@H]1C[NH2+][C@@H](C(C)(C)C)CN1Cc1cscc1C
",2.62882,0.899767867581,4.674217722248784
"CC(C)(C)NNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
",1.5066,0.8230072316949999,2.1776848279188883
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1ccccc1F)CC2)c1ccccn1
",2.6765,0.700483187345,2.3831996600472785
"Cc1cc(N2CC[NH2+]CC2)c2c(F)cc(F)cc2[nH+]1
",0.62392,0.820654673566,4.617015610191184
"CCc1n[nH]c(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1Br
",1.3383,0.654172541518,3.9989505265025627
"O[C@H]1[C@H]([NH2+]Cc2ccc(-c3ccccc3)cc2)[C@H]2CO[C@H](O2)[C@@H]1Oc1ccccc1
",2.3492,0.6627597128180001,4.8186898954655
"CCc1nc(CN2CCN(CC(=O)Nc3cccnc3Cl)CC2)no1
",1.4367,0.783589506641,2.2923531592535653
"O=C(NNC(=O)c1ccccc1)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.4553,0.733715373793,4.202307443645002
"C=CCC[C@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccccc1
",3.2351,0.795334403631,3.416189953424487
"CC[C@@H](C)N(CC)[C@@H](C[NH3+])c1c(F)cccc1F
",2.3682,0.833689139344,3.781861201757601
"CCc1cccc(NC(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)c1
",2.9442,0.724813993017,2.9630281183461835
"COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3cc[nH]n3)C2)nc1C
",2.39872,0.6729185092669999,3.1367647601870665
"Cc1ccc(-c2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1
",4.79542,0.422054123395,2.3305120474769225
"CC(C)[C@H]1CN(C(=O)c2ccc(O)cn2)CCC[NH+]1Cc1ccc(F)cc1
",1.8819,0.867128724164,4.068376039223142
"COc1ccc(NC(C)=O)cc1N[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
",3.74154,0.602775170892,2.8338512780796266
"C[C@H](NC(=O)c1cc[nH+]cc1[O-])c1ccc(Cl)s1
",1.7802,0.939142950968,4.312756650757427
"Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cn(C)nc4C)[C@@H]3SC2)s1
",-0.30176,0.466478428779,3.974317734824544
"CCN(C(=O)CN(CCO)c1ccccc1)C1CC1
",1.4962,0.817380471388,2.164262876761093
"c1cc2c(cc1N[C@@H]1CCOC3(CCOCC3)C1)CCC2
",3.3154,0.888861392648,3.5147662457873707
"CCC[C@@H](C)NC(=O)[C@H](C)N1CCN(C(=O)c2cccc(F)c2)CC1
",2.2768,0.858875300582,2.6971114350192518
"Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C[C@H]3[C@@H](Br)[C@H]2Br)c(C)c1
",3.58574,0.495338185566,4.54650391912603
"O=C([O-])CNS(=O)(=O)c1ccc(F)c(F)c1
",-1.007,0.77925406303,2.5321561676560247
"CC(C)(C)[NH2+]C[C@H]1C[C@@]12CCCCC2(C)C
",2.9548,0.7355349528030001,5.109402621675597
"O=C(Nc1nnc(C2CC2)s1)c1ccccc1[N+](=O)[O-]
",2.576,0.68731705013,2.1238037074793503
"C[C@@H]([NH2+][C@H]1CCCC1(C)C)C(=O)N1CCCCC1
",1.5295,0.821137509393,4.064543932526831
"CCC[C@H](C(=O)OCC)c1nc(-c2ncccn2)no1
",1.9734,0.748661360502,3.038612388578003
"CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
",2.8095,0.630309440947,1.7123172033406036
"COc1cc(CN(C(=O)N[C@@H]2CCC[C@@H]2SC)C2CC2)ccc1O
",3.3589,0.810207420935,3.3272833587453725
"CCOc1ccccc1[C@H](C)N[C@H](C)[C@@H]1CN(C)CCO1
",2.455,0.8726540951739999,3.392346763574668
"CCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2
",1.5317,0.630630168693,4.585155216571689
"O=C(CCC(=O)c1ccccc1)NCC1(c2ccc3c(c2)OCCO3)CCCC1
",4.0489,0.6948114470669999,2.332008993919416
"CN1C(=O)[C@H]([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CC[NH+]2C)[C@H](O)N(C)C1=O
",-4.3349,0.4629167481,5.759972365470383
"CCC[C@H](C(=O)[O-])N(C)C(=O)OC(C)(C)C
",0.7719,0.7268570713920001,3.3111984693446135
"CC(C)([C@H](N)[C@@H]1CCCc2cccnc21)[NH+]1CCCC1
",1.2861,0.882022148019,4.688337937553885
"Cc1ccc(C)c2sc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(F)cc3)nc12
",2.6141400000000004,0.696199211214,3.3728641800939783
"COCCN(C(=O)c1cccc2c1OCCO2)c1ccncc1
",2.146,0.8490325287,2.396437132330893
"C=CCN(CC(=O)[O-])S(=O)(=O)c1ccccc1OC
",-0.3782,0.660501856189,2.6696824276874143
"C[C@H](c1ccc(F)cc1F)N1CC[NH+](C2CCSCC2)CC1
",2.1219,0.912918890426,4.267558296237983
"CCCNc1ccc(C#N)cc1NC(=O)c1cccc(OC)c1F
",3.78018,0.821275483426,2.1791039865388133
"COc1ccc(CNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3ccccn3)C4=O)C2)cc1
",3.4192,0.5064415624449999,2.8002316300868024
"CCC(CC)N(C)C(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O
",2.4907,0.77125097662,2.9160848500824272
"C=CCN(Cc1cccc(C#N)c1)C(=O)/C(C)=C\C
",3.03908,0.59180425745,2.6115347423410853
"Cc1nnsc1C(=O)N[C@@H]1CCOC2(CCOCC2)C1
",1.30452,0.900660824108,3.8242285685298896
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)Nc2cc(C)cc(C)c2)cc1
",3.70094,0.762988982341,2.28908063015413
"CC[C@H](c1ccncc1)N(C)C(=O)c1ccnc(OC2CCCCC2)c1
",4.4114,0.7386858923209999,2.9772624065368665
"CC(C)N(C(=O)Cc1ccc(F)cc1F)c1cccc(C#N)c1
",3.82058,0.834249436294,2.25005405868812
"Cc1ccc(CCC(=O)Nc2ccc(Br)nc2C)o1
",3.62524,0.851855389814,2.3477400901137777
"O=C1CC[C@H](C(=O)N2CCN(C[C@H](O)c3cccs3)CC2)N1
",0.2043,0.851159944911,3.165596742842553
"CC(=O)Nc1cc(C)c(N)cn1
",0.93062,0.659697110342,2.2010756960232207
"Cc1cc(C)c2c(n1)SCCN2
",2.21604,0.664136648737,3.1205175795073856
"COC(=O)CCCOc1c(C)cc(C)cc1C
",2.94386,0.576835985885,1.8423525350178127
"Cc1cccc2c(NCCc3nnc4ccccn34)c(C#N)cnc12
",3.1122,0.614516777044,2.5430362730575715
"Cc1ccc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(F)cc3)c2C)c1
",3.23346,0.698944461432,2.052439497325384
"Cn1ncc2c1CCC[C@@H]2NC(=O)NC[C@H]1Cc2ccccc2O1
",2.1004,0.911170882741,3.214953881953507
"CCOC(=O)c1cccc(N2CCN(c3nc(C)ns3)CC2)n1
",1.74482,0.7952584566500001,2.4344929198269813
"C[C@@]1(CN2C(=O)c3ccc(C(=O)[O-])cc3C2=O)CCCO1
",0.2152,0.760644575049,3.5181167178767256
"COCc1cc(NC(=O)NC[C@H](OC)c2ccccc2Cl)ncn1
",2.7856,0.7967730192970001,2.9520797663120923
"Cc1cnc(NC(=O)Cc2c(C)nc(-c3cccnc3)[nH]c2=O)s1
",2.08644,0.759745534687,2.5631282791031413
"Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c2c(nc3ccccc13)CCC2
",4.16292,0.6178666454280001,2.1663152369703558
"COc1ccccc1O[C@H](C)C(=O)N(Cc1ccccc1)c1ccccn1
",4.0909,0.611452978039,2.439083470627203
"COc1cc(C[NH+](C)CC(=O)N[C@H]2CCS(=O)(=O)C2)ccc1F
",-0.8477,0.737671487458,4.006325246541717
"O=C(Cc1ccc(NC(=O)c2nc[nH]c2-c2cccnc2)cc1)NCc1ccco1
",3.1759,0.43389366208,2.4437020047661626
"COC(=O)CN(CC(=O)OC)[C@@H]1CCOC2(CCCC2)C1
",1.1262,0.718175528651,3.7044789669644977
"CC[C@@H](C)Oc1ccc(NC(=O)C(=O)N[C@H](C)c2cccc(C#N)c2)cc1
",3.55148,0.747712763668,2.853045237603709
"Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)Cc1ccon1
",4.48462,0.735024005948,2.127584528218588
"COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1
",3.8326,0.563091646274,2.82653865946914
"COC1CC[NH+](CCNC(=O)N[C@H](c2ccc(Cl)cc2)[C@H]2C[C@@H]2C)CC1
",2.03,0.680834378611,4.473217717709122
"COc1ccc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)cc1-n1c(C)ccc1C
",4.17822,0.694712203277,2.8188740743936687
"Cc1[nH]c2ccc(F)cc2c1CC(=O)N[C@H]1CCS(=O)(=O)C1
",1.46122,0.905955936315,2.829530589518473
"COc1cccc(C(=O)N[C@@](C)(C#N)CCc2ccccc2)c1F
",3.4791800000000004,0.8644118105069999,2.7570095832905483
"CCn1cc(C(=O)OC2CC[NH+](Cc3ccsc3)CC2)cn1
",1.3688,0.855777661523,3.7836305687252185
"CC[C@H](NC(=O)N1CC[C@@H]2CCCC[C@@H]21)c1c(C)nn(C)c1C
",3.46214,0.907647067072,3.5106461551971666
"O=C(NCCOc1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1Cl
",3.8195,0.440672340932,1.9339686191276808
"O=C1CC[C@@H](C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)N1
",2.7085,0.922682151871,2.6970463255652053
"COc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2c2cccc(F)c2)cc1
",4.4948,0.413211409759,3.0756966721702237
"CC(C)[C@H](C[NH3+])Nc1ncc(Cl)cc1F
",1.5525,0.835487244437,3.711221958954044
"CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H]([NH2+]Cc3ccco3)[C@H]3CO[C@@H]2O3)CC1
",-1.6397,0.716376269169,5.4004150893966045
"COc1cccc(-c2ccc(-c3noc(C)n3)c(OC)n2)c1
",3.12422,0.7268723154950001,2.204307972571373
"CC[C@@H](C(=O)N1CCN(Cc2noc(C)n2)CC1)n1cccn1
",0.8700200000000001,0.8262188953849999,3.060143543193892
"COc1ccccc1CC(=O)NCc1nccc2ccccc12
",3.1023,0.77784105029,1.9223055594261889
"C=CCN(Cc1nnc(CC)n1C)S(=O)(=O)C(C)(C)C
",1.4938,0.753806547025,3.0115483397701364
"O=C([C@@H](c1ccccc1)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)N1CCCC1
",-0.2623,0.793154385093,4.143776101509033
"Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
",2.95402,0.427229186139,2.4536357990931137
"CC[C@@]1(C)C[C@@]2(CCO1)C[NH+]=C(N)N2c1ccccc1Cl
",1.2732,0.875073909752,4.771120579894268
"CCc1cc(C(=O)N(C)Cc2cccc3ncccc23)cs1
",4.1309,0.697973510296,2.255299181362581
"C=CCC[C@H]([NH2+]C)C1([NH+]2CCCC2)CCCC1
",0.5059,0.641879955511,5.5827737343925685
"C[NH+](C)CC[C@@H]1CN(C(=O)c2ccc(Cl)s2)CCO1
",0.7771,0.906464311411,3.8558628997849502
"C[C@H]1CN(C(=O)c2ccc3ncccc3c2)c2cc(Cl)ccc2O1
",4.3159,0.635918827955,2.645412129089978
"CS(=O)(=O)CCN1CCN(c2ccc(O)cc2)CC1
",0.5588,0.892086594082,1.9564948070949106
"CCOC(=O)C[C@]1([NH3+])CCO[C@H](C(C)C)C1
",0.7553,0.737220013664,4.145655901382355
"CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2)cc1
",4.6386,0.675491857899,1.9331495639358387
"Cc1cc2cc(/C(N)=N/O)c(=O)[nH]c2cc1C
",1.23944,0.301773640166,2.41955052832885
"Cc1cc(C)n2ncc(-c3noc(-c4ccc(-n5cccc5)nc4)n3)c2n1
",3.24884,0.484589004607,2.7140272276608077
"CC(C)C[C@H](CO)Nc1ccc(Cl)c(C#N)n1
",2.42558,0.8456408731730001,3.090961960452224
"COC(=O)N(C)[C@@H](c1ccccc1)[C@H](C)C(=O)c1ccccc1
",3.9449,0.758923310026,2.923768721816444
"Cc1ccc(NC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)s1
",2.15922,0.902497611202,2.828451235501584
"CN(C)[C@H](CNC(=O)c1cccc(S(C)(=O)=O)c1)c1cccs1
",2.1843,0.867990946671,2.5451615252118738
"C=CCc1ccccc1OCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)o1
",3.8365,0.7159051692020001,3.1026786695952517
"CCOc1ccc(CSc2nccn2C)nc1
",2.5061,0.7623730988040001,2.2629020606474626
"CCCCN(C)C(=O)C1CC[NH+](Cc2cn(C)nc2C)CC1
",0.78192,0.8578381518539999,3.742960683794576
"c1cncc(O[C@@H]2CCN(Cc3cnc(-c4cccs4)s3)C2)c1
",3.9199,0.6801871827760001,2.9444896666356666
"Cc1cccc(NC(=O)c2ccc(-c3ccccc3)[nH]c2=O)c1Cl
",4.25602,0.718950427869,2.0088117632660367
"CC[C@H](C(=O)N1CCN(c2nccn2-c2cccc(OC)c2)CC1)c1ccccc1
",3.7233,0.610484904877,2.7227643715620573
"COC[C@@H](NC(=O)c1csc(Cc2ccccc2)n1)C(N)=O
",0.964,0.8061846216390001,2.6378859814559905
"Cc1cc([C@@H]2[NH+]=C(C(C)C)N(C3CC3)C2=[NH2+])ccc1Br
",0.5693199999999999,0.8487694470489999,4.38352655861849
"CCn1nccc1C(=O)N1CCO[C@@H](C(=O)NCCc2ccccc2OC)C1
",1.1115,0.7806008203479999,2.8614111925050985
"O=C([O-])c1cn2ccnc2s1
",-0.2407,0.608419967094,3.6387735372897847
"O=C(Cc1ccc(-n2cnnn2)cc1)N1CCc2ccc([N+](=O)[O-])cc2C1
",1.6979,0.519138278115,2.3613241866900943
"COc1cccc(CN2C(=O)N[C@](C)(C3CCN(C(=O)c4ccc(C)nc4)CC3)C2=O)c1OC
",2.77012,0.6535532851070001,2.9956129082816454
"Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)Nc4ccc(Cl)cc4)C3)sc2n1
",2.96792,0.7197820709980001,2.7886819798103275
"COCCN(C(=O)c1cccc([C@H]2CCc3nnc(C)n3C2)c1)C1CCN(C(C)=O)CC1
",2.41602,0.690649765511,3.175145793873199
"Fc1ccc(F)c(CNc2ccc(OC(F)F)c(Cl)c2)c1
",4.8317,0.762014393114,2.039384734490524
"O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1
",4.1095,0.66818026205,2.312018934348208
"C[C@@H](C(=O)NCCN1CCOCC1)c1ccc(-c2ccccc2)c(F)c1
",3.0446,0.855182384568,2.4926931757676343
"CC(C)c1noc(C[NH+](C)Cc2ccc(F)cc2F)n1
",1.6861,0.914548430536,3.87666474043667
"Cc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1
",3.0127200000000003,0.580758794718,2.152410166627382
"O=C(C[C@H](O)c1ccccc1)N1CCO[C@@H](c2ccc(F)cc2)C1
",2.8493,0.931480776866,2.822430126578446
"Cc1cccc([C@@H](CC(=O)Nc2cccc(-c3ccno3)c2)n2cccc2)c1
",5.0697199999999984,0.493848360944,2.94643388012236
"CN(C[C@H](O)CN1CCOCC1)C(=O)C(C)(C)c1ccccc1
",1.1157,0.864314601388,2.778344286200884
"COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1OC
",4.19682,0.404832891806,2.108362823192248
"O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(C(=O)c2ccco2)CC1
",2.4129,0.566693699686,2.471540758625297
"CN(CC(F)(F)F)C(=O)CNC(=O)Nc1cnc(-c2ccccc2)s1
",2.9523,0.839576764077,2.577976988685004
"CC(C)c1ccsc1C(=O)O[C@@H](C)c1ccccn1
",4.1845,0.7547127196760001,2.9329671087834983
"Cc1ccc(-c2onc3ccc([C@@H]4NC(=O)C(C#N)=C([S-])N4c4ccccc4)cc23)cc1
",4.7203,0.446513140962,3.452166151107938
"C[C@H](C#N)Oc1ccc(C[NH+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)cc1
",0.56028,0.815861427306,4.450919566531071
"O=c1nc(N2CCCCCC2)[nH+]c(N2CCCCCC2)[nH]1
",1.3448,0.902983997669,3.2676145881741046
"C[NH2+]C[C@@H](Cc1cnn(C)c1)c1ccc(Cl)cc1
",1.5930000000000002,0.8823449264859999,3.523301302341137
"CC[C@@H](C)NC(=O)CNC1=NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C
",2.28064,0.841649440539,3.050493227876712
"CCCSCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1
",4.2360000000000015,0.741385178364,2.5850559221207594
"Cc1ccc(CC(=O)NNc2ccc(Cl)cc2Cl)cc1O
",3.69322,0.7307015593080001,2.092050251731905
"Cc1ccc(C#N)cc1NC(=O)[C@H](C)[NH+](C)C
",0.3382,0.8070907502050001,3.5503511912214516
"CN(C(=O)C1CCC1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1
",5.0424,0.663658489327,2.5677767161013403
"COCc1ccccc1NC(=O)NC[C@@H](C)C[NH+]1CCCC1
",1.2693,0.7187023706769999,3.861971483051169
"Cc1noc(-c2ccccc2Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1
",5.39832,0.575936433858,2.2174195104746275
"CN1CCCc2cc(CNC(=O)C[C@@H]3CCCO3)ccc21
",2.2543,0.925804132628,2.6425925929908733
"N#C[C@@H]1c2ccccc2C=CN1C(=O)c1ccc(Cl)cc1
",4.03138,0.7680529356290001,2.88810438365922
"Cc1csc(C[S@](=O)CC(=O)Nc2cc(Cl)ccc2C)n1
",3.30074,0.89074326361,2.9444275932082924
"CS(=O)(=O)NC[C@H]1CCCN(C(=O)CC2([NH3+])CCC2)C1
",-0.6711,0.73560915596,3.5533675842595156
"Cc1ccc(C)c(OCC(=O)Nc2cccc(F)c2)c1
",3.46004,0.906193785602,1.6240317294573714
"COCCNC(=O)[C@@H](C)S[C@H](C)c1cc(F)ccc1F
",2.9101,0.780527511972,3.0634631737212272
"COC[C@H](NC(=O)c1nn(-c2ccc(C)cc2)c2c1CCCC2)C(N)=O
",1.28962,0.823836416944,2.8182383559573085
"CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1CC
",4.70132,0.758894813767,1.9813112015452603
"CN1C(=O)C(=Cc2ccc(F)c(F)c2)C(=O)N(C)C1=O
",1.3986,0.582927572192,2.3213427910373032
"CCc1nc2sc([C@H](c3ccc(Cl)cc3)[NH+]3CCC(C)CC3)c([O-])n2n1
",2.4844,0.743446338803,4.4338225811730405
"Cc1cccc(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c1C
",3.86884,0.835068571189,1.9205640185181831
"Cc1ccc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1C
",2.91054,0.812923594368,1.8717354656112803
"C[NH+](Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)[nH]1)C1CCSCC1
",0.9439,0.66249647754,3.8301910693636607
"Cc1cccc(-c2nc(CCNS(=O)(=O)c3ccccc3F)cs2)c1
",3.77862,0.6910003753489999,2.121408332601346
"Cn1cc([C@H]2OCC[C@H]2C[NH2+]C2CC2)cn1
",0.2235,0.811420276304,4.734039108973549
"CCC[NH+]1CCCN(C(=O)CCc2ccc(Br)c(C)c2)CC1
",2.21732,0.8494258929970001,3.84567704845351
"CCSC[C@@H](C)N(C)C(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1
",3.1388,0.7822049102240001,3.063569925909549
"Cc1cc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)on1
",3.45452,0.574950866081,1.8678889912809868
"CCC[NH2+][C@H](C)c1ccc(N(CC#N)CC#N)cc1
",1.57456,0.7607660650779999,4.086973494850263
"O=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)C[C@]1(O)C(F)F
",4.2954,0.664341295682,3.5393596034362726
"CCN(CC)C(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C)c1
",3.8688,0.8325678285729999,2.7004700407201145
"COCc1csc(NC(=O)NNc2ccccc2)n1
",2.4381,0.734102246646,2.1492791533147257
"CN(C(=O)C/C=C/c1ccc(F)cc1)c1cc(F)ccc1F
",4.1702,0.797612181856,2.3437705198601506
"COc1ccccc1-c1nnc(SCc2c(C)cc(C)cc2C)n1N
",3.88506,0.5380846241780001,2.2271567306821356
"C[C@H](NC(=O)C1(C#N)CCC1)c1cccc(-n2cccn2)c1
",2.74338,0.937222276089,2.944500125376587
"CCOC(=O)COn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21
",1.2936,0.401475900874,2.6332674875309223
"C[C@@H](N[C@@H]1CCCC[C@@H]1[NH3+])c1cnccn1
",0.6803,0.8025585334630001,4.1217556205315296
"CC(C)[NH2+][C@@H](CCO)C1CCN(C(=O)OC(C)(C)C)CC1
",1.3563,0.8142596686460001,3.7044274605822967
"CCc1ccc(C2=C(C)C(N3CCC(C(=O)NC)CC3)=NS2(=O)=O)cc1
",2.1799,0.880990454442,2.5244871817713523
"COCc1cc(Cl)nc([C@H]2CSCCS2)n1
",2.7975,0.788526122924,3.7484217803814026
"COC(=O)c1c([O-])n(O)c2ccc(OC)cc2[n+]1=O
",-0.3381,0.468759933135,3.2606281290448798
"CCn1c(SCC(=O)c2ccc(C)cc2C)nc2ccccc2c1=O
",4.00824,0.381433303566,2.0006435438689483
"CC[C@@](C)(C(=O)Nc1ccccc1C)N(C(=O)CNC(C)=O)c1ccccc1C
",3.57994,0.733608732846,2.9611313809508086
"COc1ccccc1CNC(=O)N[C@H]1CCCOc2ccccc21
",3.4083,0.8868345641490001,2.4155444463379485
"CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)NCC#Cc1ccccc1
",3.7783,0.816332365268,2.3122261174931644
"COc1ccc(NC(=O)N2CCC[C@@H]2c2nc(-c3cccc(C)c3)no2)cc1
",4.422619999999998,0.695509542334,2.5444507865221926
"NC(=O)c1ccc(NC(=O)N(CC2CC2)C2CCCCC2)c(F)c1
",3.5012,0.8456093049410001,2.2289852724171144
"O=C(CCSc1ccc2c(c1)OCCO2)Nc1cccc(F)c1F
",3.8569,0.804886963904,2.1929465163646
"CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)s1
",2.0254,0.388157014944,2.3662218349359936
"CC[C@]1(C[NH+]2CCC(C)(C)C2)CCC[NH2+]C1
",0.0548,0.6976160574950001,6.086097904960173
"Cc1nc(-c2cccnc2)sc1[C@H](C)[NH2+][C@@H](C)[C@H](O)Cc1ccccc1
",3.13002,0.664488067851,3.900991140657888
"CC[C@]1(c2ccccc2)NC(=O)N(CN2CCSCC2)C1=O
",1.85,0.86640195579,2.923586867666556
"Cc1c(C(=O)[O-])c(-c2ccccc2)nn1Cc1ccccc1
",2.27032,0.742147275784,2.1903717088351087
"CCC(=O)N1N/C(=C2\C(=O)N(C)C(=S)N=C2[O-])C[C@@H]1c1cc(OC)c(OC)c(OC)c1
",0.6702,0.52656562409,3.7617034778184593
"O=C1CCCC2=C1[C@@H](c1ccc(OCc3cccc(Cl)c3)cc1)n1nnnc1N2
",3.9275,0.6815993212989999,3.1370724268297248
"C[C@H]1C[C@@H]([NH2+][C@H]2CCC[C@@H](C)C2)CN1C
",1.2211,0.736660565194,5.028708069862581
"CCn1cc(C[NH+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cn1
",1.8169,0.7572261590889999,4.229581843569356
"CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(OCC)cc2)c1
",2.94422,0.7857534616390001,1.8459930421967083
"Cc1ccc(-c2nc(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])sc2C)cc1
",1.90894,0.891747542571,4.490712855532328
"CCOC[C@@H]1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)C1
",4.4619,0.640376513279,2.666134787103667
"CC1CCN(c2oc(-c3ccccc3)nc2C#N)CC1
",3.44958,0.8181835225540001,2.220156909449793
"COc1ccc(C(=O)CCC(=O)Nc2ccc(SC)nc2)cc1F
",3.5528,0.597442343907,2.1513868797649898
"COc1cccc(-c2nnc([S-])n2/N=C\c2cccnc2)c1
",2.1367,0.547444205468,2.8818760014175275
"CCN1CCO[C@@H](C[NH2+][C@@H]2CCc3ccccc32)C1
",0.958,0.8871873161499999,3.969731120389106
"C[C@H](NC(=O)Nc1cnn(CC[NH+](C)C)c1)[C@@H]1COc2ccccc21
",0.7138,0.735307836306,4.088478932310693
"CC(C)c1nc(-c2ccc(F)cn2)nc([O-])c1Br
",2.6372,0.852306464126,3.0771994134330454
"Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)s2)CC1=O
",3.38192,0.49945716306,2.9143723644779165
"CCOc1ccc(F)c(C(=O)N2CCC(OCC3CCCC3)CC2)c1F
",4.1749,0.727727121389,2.3706517347859077
"O=C([O-])/C=C/c1c(-c2ccc(-c3ccccc3)cc2)nc2ccccn12
",3.4314,0.524228876978,2.499633335617508
"C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1
",4.3141,0.405328435222,3.314694991329709
"O=C(Cc1ccc(F)cc1)NCCNC(=O)C1(c2ccc(F)cc2)CCCC1
",3.2517,0.706374970175,2.1707113908165088
"CC(C)(C)C[C@H](NC(=O)C(=O)Nc1ccc2ncccc2c1)c1ccccc1
",4.467,0.632548525469,2.6269446954262285
"Cc1cc(C)n2nc(C)c(C(=O)Nc3ccccc3F)c2n1
",3.04596,0.7817852765109999,2.1628830040972247
"CCCCN(C(=O)CCl)c1ccccc1C
",3.36692,0.708117688553,2.0406596641595223
"Cc1cccnc1CNC(=O)NCc1cnc(OCC(C)C)c(Cl)c1
",3.47262,0.7730403588760001,2.4167758515612583
"Cc1cc(C)cc(CS[C@H](CO)[C@@H](C)[NH3+])c1
",1.52794,0.8274526320919999,3.840515650935128
"CCN1C(N)=[NH+]C[C@]1(C)c1ccccc1C
",-0.05898,0.752099099307,3.9843865113026564
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(C1CC1)C1CC1
",1.666,0.813346942773,3.1306727017448313
"COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2S(=O)(=O)Cc1ccccc1
",4.3174,0.7828480996100001,2.88934026027326
"CCOc1ccc([C@H]2CCC[NH+]2Cc2nc(-c3ccc(Cl)cc3)no2)cc1
",3.7087,0.683828000521,3.83666775756476
"CS(=O)(=O)N1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
",1.2899,0.8603623135420001,2.0490002802636798
"[NH3+]C[C@H]1CC[C@H](c2nc(-c3ccc(F)cc3)no2)O1
",1.3377,0.917200362036,3.6732011703391545
"CS(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1
",3.5256,0.62124697499,2.7037554232743304
"CC(=O)Nc1cc(C(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)ccc1F
",3.1813,0.8726595141879999,2.8111988558510554
"C[N+](C)(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)Cc1ccccc1
",5.3474,0.529296647658,2.1298288908165084
"CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(-c2ncc[nH]2)cc1
",3.3529,0.846522307597,3.048479030351407
"Cc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2)C(C)C)c1
",3.44702,0.831911700346,2.2927358727393456
"CNc1nc(C)c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)s1
",2.80852,0.8967803411030001,2.8419097911522506
"O=C(c1ccc(Oc2ccccc2)o1)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1
",4.1462,0.382127047389,2.7241011083458786
"Cc1c(N)cccc1NC(=O)[C@H](C)SC[C@@H](O)CO
",0.99062,0.592635537767,3.0445190971182576
"Cn1c(=O)[nH]c2c(c1=O)CC[C@@H]2SC#N
",0.27518000000000004,0.7096757083670001,3.7938845949765585
"COc1ccc(C(=O)NCCNC(=O)c2cc[nH]n2)cc1
",0.5781,0.6902733628659999,2.239693620432167
"C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(c2cccc[nH+]2)CC1
",1.6005,0.861739945644,3.4982101553573286
"CCc1nnc(CS[C@@H](c2ccccc2)c2ccc(F)c(F)c2)n1C
",4.6785,0.611884722044,2.9490910351566733
"CC(C)CC[NH+]1CCN(CC(=O)N(C)Cc2c(F)cccc2Cl)CC1
",1.6841,0.7970208166509999,3.4403014034007224
"O=C(NC[C@H]1CCN(c2ccccc2)C1)C(=O)Nc1cc(F)cc(F)c1
",2.546,0.823539308875,2.5373074044578634
"C[NH+](C)C1(CNC(=O)CCc2ccc(Cl)cc2)CCCC1
",1.8461,0.831418129567,3.1042167625442945
"COc1ccc(OC)c(NC(=O)C(=O)NC[C@@]2(O)CCOc3ccccc32)c1
",1.4288,0.67842703702,2.8901162630990616
"C#CCN(C(=O)N[C@H](C)C[NH+]1C[C@@H](C)C[C@H](C)C1)[C@@H]1CCS(=O)(=O)C1
",-0.2324,0.6789228953740001,5.093081423175836
"CCCOc1c(Cl)cc(C(=O)N2CCCCC2)cc1OC
",3.7635,0.8062884869120001,1.8889468798845817
"O=C(CSc1ncn[nH]1)N1CCc2ccccc2C1
",1.4817,0.8696958708079999,2.274435481986055
"C[C@H]1CCC[C@H](CCNC(=O)NCc2cc[nH+]c(N3CCO[C@H](C)C3)c2)C1
",2.7414,0.7991419864120001,4.227820861073188
"C[C@H](C(=O)N(C)C1CCCCC1)[NH+]1CCC(C(=O)N2CCCCC2)CC1
",1.4734,0.829238393115,3.7664959699464284
"CCC[C@H]1CN(C(=O)[C@H](C)CC2CCCC2)CCO1
",3.2303,0.753144103017,3.1926270910850763
"C[C@@H](NC(=O)CCc1nc(-c2ccncc2)no1)c1cccc(C#N)c1
",2.81328,0.730149484199,2.6986224065368654
"CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3)c2n1
",2.1753,0.688520217776,3.1289780854615383
"O=C(c1ncccc1C(F)(F)F)N1CCC(c2nncn2C2CC2)CC1
",3.0466,0.8291649980149999,2.6775616285574437
"O=C(c1cc(Cc2ccccc2)ccc1O)N1CC[C@@H]([N+]2=CCCC2)C1
",3.0746,0.851974900416,3.3514774996542744
"COc1cccc(CN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)N=C2O)c1OC
",2.2416,0.7329218759299999,3.2645968034699324
"C[C@@H]([NH2+]Cc1cccc2c1OCO2)c1ccc(F)c(F)c1
",2.5181,0.938163875577,3.5489213067361423
"CCC(=O)N[C@@H](c1ccc(N(C)C)cc1)c1c(OC(C)=O)ccc2ccccc12
",4.4467,0.477586187275,2.741130385602977
"COc1cccc(C(=O)N2C[C@H](C)[C@@H]2c2ccccc2)c1F
",3.6675,0.841936109479,2.966507873647233
"CCC[NH2+]Cc1cc(C#N)cs1
",1.0931799999999998,0.703218361974,4.211056946023222
"CC1CCN(C(=O)[C@H]2c3ccccc3CC[NH+]2CC(=O)NCc2ccccc2Cl)CC1
",2.397,0.749975503543,3.8211810156688633
"C[C@H](C[C@@H]1CCC[NH2+]1)Nc1ccccc1CC(N)=O
",0.6307,0.7163741021179999,4.156342475700462
"CC(C)c1n[nH]c2c1[C@H]([C@H]1C=CCCC1)C(C#N)=C(N)O2
",3.05928,0.807370367059,4.300237065689381
"COc1ccc(N2CCN(C(=O)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)cc1
",1.75944,0.7010845342290001,2.8776720265111457
"Cc1ccc(-c2csc(CC(=O)N(C)C)n2)c(C)c1
",3.05764,0.851547140907,2.175466103287832
"CCNC(=O)N1CCc2ccc(NC(=O)N[C@@H]3CCc4ccccc43)cc21
",3.5876,0.759353161144,2.726137316781047
"Cc1ccc(C)c(OCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c1C
",3.54306,0.81414921394,1.971051166863246
"CCN(Cc1ccccn1)C[C@@H]([NH3+])c1ccc(OC)cc1
",1.8953,0.8507030593449999,3.0447851528899883
"CCCCCNC(=O)C1CCN(C(=O)C(=O)Nc2cncc(C)c2)CC1
",1.87352,0.602228412149,2.248761417809288
"CC(C)(C)C(=O)NCC(C)(C)[NH+]1CCCCC1
",0.9961,0.769873556754,4.01798350491748
"Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ccccc2Cl)o1
",5.64572,0.405423906037,2.345547505657992
"CSc1nc2nccc(Cl)c2s1
",3.0666,0.6775459266760001,2.8473370365209596
"C[NH+](C)CCN1CC[NH+](CCCCS)CC1
",-1.9586,0.372470342458,5.464351552271411
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)Cc2ccc(F)cc2F)CC1
",1.8341,0.857569335213,2.809186785003256
"Cn1cc(C(N)=O)c(NC(=O)[C@H]2CC[C@@H]3CCCC[C@@H]3C2)n1
",2.064,0.899280919577,3.4294250325242324
"O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)c1csc(-c2cccs2)n1
",0.3308,0.74336612194,4.4141940688893095
"O=C(CC1CCCC1)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12
",4.9963,0.6211953334660001,2.5363577352081936
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc([N-]S(C)(=O)=O)cc2)C1
",0.8966,0.885724129903,4.924232017567827
"COc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
",3.5315,0.315423897954,2.2333699036118264
"O=C(Nc1ccccc1)NC1CC[NH+](C[C@H]2C[C@@H]2c2ccccc2)CC1
",2.6591,0.759871683678,3.774396781213364
"Cc1ccc(/C(N)=N/OCC(=O)Nc2ccc(OC(F)F)cc2)cc1F
",3.01112,0.442759756932,2.247631412540585
"O=C1CC[C@@H](OCc2ccc3c(c2)OCO3)C1
",2.0535,0.806213181435,2.7478182681445293
"Cc1[nH]c(=O)n(C)c(=O)c1CC(=O)[O-]
",-2.32558,0.609370321505,3.1286190472305995
"COC[C@H]1CC[NH+](CC(C)(C)C(=O)OC)C1
",-0.2632,0.684020864591,4.8241721804521225
"O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21
",-0.6246,0.5305159004119999,4.269835582546064
"CCOCCCNC(=O)C1=NN(C)C(=O)CC1
",0.1374,0.689781147403,2.4034426865868728
"CC[NH+](Cc1ccc(F)c(F)c1)C[C@H]1CCOC1
",1.4061,0.8494349066210001,4.211967027549456
"Cc1ccc(C[C@H](C)n2c(CCCl)nc3cnccc32)s1
",4.38622,0.6253545442239999,3.169349768274605
"O=C(N[C@H](CN1CCCC1=O)c1ccccc1)c1ccc[nH]1
",2.1082,0.890953310456,2.7113458992599617
"Cc1cccc(NC(=O)CC[NH2+]Cc2cnc(-c3ccsc3)s2)n1
",2.66722,0.63476066666,3.3462552215724357
"Cc1ccc(OCCOc2c(Cl)cc(/C=N\n3cnnc3)cc2Cl)cc1
",4.23332,0.428809184538,2.504548258694431
"CC1=C(C#N)[C@H](NC(=O)CSc2nc(-c3ccc(C)cc3)n[nH]2)N(C[C@@H]2CCCO2)[C@H]1C
",3.0377,0.614973887949,4.050632465806928
"CC1(C)C[C@@](O)([C@H]2CCOC3(CCSCC3)C2)CCO1
",2.9989,0.799438796452,4.850853154222231
"O=[N+]([O-])c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
",3.5608,0.490139944478,2.5691177744042197
"O=C(Cc1ccc(Cl)cc1)NCc1nnc2ccc(C(F)(F)F)cn12
",3.2604,0.756043815792,2.2446918955173025
"C[C@H](Sc1nnnn1-c1cccc(Cl)c1)c1nnc(-c2ccccc2)o1
",4.2189999999999985,0.45716905586,2.7369943012737075
"Cc1ccccc1C1(CNC(=O)N[C@@H]2C[C@H]2C)CC1
",2.73422,0.852002303944,3.041745532899672
"CCN(CC)C(=O)c1n[nH]c2c1CN(C(=O)Cc1ccc(OC)cc1)CC2
",2.0277,0.8479540834039999,2.4012241399756733
"C[C@@H](NC1=NC(=O)/C(=C\c2ccccc2-n2cccn2)S1)C(=O)[O-]
",0.5706,0.8320627714990001,3.451447413370915
"Cn1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)n1
",2.9707,0.917912563692,2.149107972571372
"Brc1ccc(-c2ccc(CN[C@@H]3C[NH+]4CCC3CC4)o2)c(Br)c1
",3.2383,0.751587039476,4.80407525857966
"NC(=O)CCNC(=O)CCCc1cc(F)ccc1F
",1.2791,0.792066549153,1.970713440565936
"COC(=O)C[N+]1(C)CCCC[C@H]1c1cccnc1
",1.9262,0.610255671618,3.643731733431809
"C[C@@H](C[C@H]1CCC[NH2+]1)Nc1ccc2ccccc2c1
",2.7561,0.859132822776,3.872303647861632
"C/C([NH3+])=C(/C#N)C1=CC(C)(C)CC1(C)C
",2.40838,0.6566867162219999,4.131558220018492
"O=[N+]([O-])c1cc(Cl)cnc1N[C@@H](CO)c1ccc(Cl)c(F)c1
",3.5812,0.622432237611,2.9100556588753466
"CN(C)c1ccc(NC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1
",2.1274,0.8901062807200001,3.0183712637021927
"Cc1ccc(O)c(C(=O)NC[C@@H]2CCC[C@H](O)C2)c1
",1.98152,0.784857745926,2.7855640044861403
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CC(=O)N4CSC[C@@H]4C3=O)cc2)CC1
",2.85452,0.6435695037520001,3.0271842426445152
"CSc1ccsc1C(=O)NOCC(N)=O
",0.6167,0.600037473626,2.8842824621435046
"O=C1COc2ccc(C(=O)C3CC[NH+](Cc4ccc(Cl)s4)CC3)cc2N1
",2.4102,0.7868568335539999,3.609438104848276
"C[C@@H]1CCC[C@H]([NH+]2CCC(NCc3cc(C#N)ccc3F)CC2)C1
",2.41298,0.89008420831,4.328504374070087
"CC(=O)N1CCc2cc(NC(=O)CCC(F)(F)F)ccc21
",2.8766,0.925591174451,2.1794841062621284
"COC(=O)c1sc(NC(=O)[C@@H](C)CSC)nc1C
",2.17572,0.843724603661,2.848065612295887
"C[C@H]([NH2+][C@H]1CCO[C@H]1C)c1ccc(N2CCOCC2)c(F)c1
",1.4641,0.924207981293,4.169078949574923
"CC[NH2+]CC[NH2+]C1C(C)(C)C1(C)C
",-0.4323,0.567076968672,5.290099889868965
"COC[C@@H](O)CN1CCC([NH2+][C@@H]2C[C@@H](C)CC(C)(C)C2)CC1
",1.2363,0.7847309818420001,4.514290406969988
"FC(F)(F)c1cccc(NCc2ccn(C3CCCC3)n2)c1
",4.6291,0.8526644982289999,2.288340939604339
"Cc1cccc(C)c1NC(=O)c1ccc(COc2ccccc2)o1
",4.72774,0.706303022133,1.840955212016775
"CCOc1ccc(F)c(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1F
",3.741,0.880967331127,2.81265179115225
"C[C@@H](C1CC1)[NH+](C)CC(C)(C)C(=O)NN
",-0.6843,0.336479682773,4.853547973516972
"C[C@H]1CCC[C@H]([NH2+]Cc2cc(Cl)c3c(c2)OCO3)C1
",2.7108,0.920799827915,4.170829422087406
"CC(C)[NH+]1C[C@H](C)[C@@H](NCCN(C)C(=O)OC(C)(C)C)C1
",0.7545,0.8009348293199999,4.626492559473684
"Cc1cc(C(=O)Nc2ccc(N3C(=O)CCCC3=O)cc2)no1
",2.27882,0.879231526183,2.1239530274117038
"CCCNC(=S)Nc1ncco1
",1.371,0.703955546966,2.7309153170639457
"C[C@@H]1CCCN(C(=O)N(C)c2ccc(C[NH3+])cc2)C1
",1.7166,0.873299820084,3.2065723337472143
"CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(C)ccc1C
",3.21314,0.688968595974,2.6630089284843343
"CCOC(=O)c1c(NC(=O)CSc2ccccc2N)sc2c1CCCCCC2
",4.8968,0.379134975072,2.2729150446626623
"O=C(/C=C/SCc1ccco1)Nc1cccc(N2CCCC2=O)c1
",3.792,0.78692792826,2.58485126552848
"CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccccn3)cnn2-c2ccc(F)cc2F)CC1
",4.59,0.532465401531,2.5716299198212624
"O=C(CSc1nnc(Cc2ccccc2)c([O-])n1)Nc1ccc(F)c(Cl)c1
",3.0593,0.628498373671,2.56078670109876
"CCN(Cc1cccs1)C[C@](C)([NH3+])CC
",1.9806,0.795556998146,3.631334125933407
"COCCCNC(=O)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21
",4.1876,0.298489401952,3.4666071870992683
"CC(C)C[C@H]1CCCCN1C(=O)Nc1ccn(-c2ncccc2Cl)n1
",4.3532,0.842864646557,3.0076895183636063
"O=Cc1cn(CC(=O)NCc2ccc3c(c2)OCCCO3)c2ccccc12
",2.9315,0.700670042349,2.270601521721176
"O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
",2.8480000000000003,0.6776706968680001,2.378607929278049
"C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)cc1Cl
",3.756780000000001,0.906027617261,2.306500072494515
"CC[C@H]1CCC[C@H](OCc2ccc([N+](=O)[O-])c(NN)c2)C1
",3.3658,0.467462064754,3.136505383811937
"CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2ncccn2)CC1
",-0.3384,0.7532135738529999,3.956015261853013
"CC(C)C(=O)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",2.8439,0.8517721613420001,2.77086844201466
"C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)NCc1ccc2c(c1)OCO2
",2.7133,0.576988096013,2.8910125777850753
"C[NH2+]C[C@H](CC[C@H]1CCCO1)c1ccc(Cl)cc1
",2.576,0.841214776134,3.7391664532368902
"COc1cc(N2C[C@H](CNS(C)(=O)=O)OC2=O)cc(OC)c1OC
",0.5868,0.7730844405480001,2.811537295027721
"CN(C(=O)c1cc2ccc(Cl)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1
",2.0804,0.922107251232,2.8839557099191677
"C[C@H]1CC[NH+](Cc2cccc(Br)c2)C[C@@H]1O
",1.2347,0.849268403618,4.698668463340896
"Cn1cc(C(=O)N2CCn3c(nn(C)c3=O)C2)c(C(C)(C)C)n1
",0.2688,0.7739364744949999,3.006768060815025
"O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccccc1Cl
",3.6364,0.607795487432,2.1661204160267182
"OC[C@H]1CCN(c2ccc(O)cc2)C1
",1.2108,0.750654318416,2.3434894258422663
"N#Cc1ccsc1NC(=O)C[NH+]1CCCCCCC1
",1.40728,0.887196321168,3.7420223700979443
"Cn1cccc1C(=O)c1cccc([N+](=O)[O-])c1
",2.1643,0.462281764635,2.108222064655614
"CCn1ncc([C@@H](C)[NH2+]Cc2cccc(C)c2)c1C
",2.34444,0.8783575246590001,3.6194489665483767
"COc1ccccc1[C@H]1CCCN1C(=O)C1CCN(c2ccc(Cl)cn2)CC1
",4.3237,0.7355268042149999,2.5950678805392844
"COc1ccccc1/C=C/C(=O)N1CCc2sccc2C1
",3.3548,0.7981892438320001,2.2325255876452843
"O=C(NCc1ccc[nH+]c1N1CCOCC1)N1CCc2sccc2C1
",1.6667,0.914344366052,3.3417464544718616
"O=C(NCC1(c2ccncc2)CC1)c1ccc(OC2CCC2)cc1Cl
",4.1279,0.814038352248,2.3892631538364477
"O=C(c1cccnc1N1CCC(OC[C@H]2CCCO2)CC1)N1CCCCC1
",2.8721,0.788251237629,2.817919032757379
"C[C@@H]1CN(CCC(=O)NNC(=O)c2ccc(Br)cc2)C[C@@H](C)O1
",1.7094,0.7820466656559999,2.8280095872010587
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1c[nH]c(C(=O)[O-])c1
",0.5181,0.912010313251,3.2552952324655866
"C[C@H]([NH2+][C@@H](C)C1CCC1)c1cc(F)c(F)c(F)c1
",2.9169,0.7928089248000001,4.052438124834524
"O=C(COC[C@H]1CCCO1)N[C@@H]1CCc2ccccc21
",1.9857,0.898349348122,2.866217975981113
"CC[C@@H](C)n1ncc2c(C(=O)Nc3ccccc3C#N)cc(C)nc21
",3.8347,0.761541807004,2.788859581821276
"C[C@]1([C@@H](O)Cc2cccs2)CCCO1
",2.2206,0.834379919279,3.7395400153039775
"COC(=O)c1cn(C[C@H](O)c2ccc(C)cc2C)nn1
",1.41514,0.862576202874,2.7843844607163906
"Cc1ccc(-c2nc(C/C([O-])=N/S(=O)(=O)c3cc(F)ccc3F)cs2)o1
",2.67992,0.485210605148,3.0505948740790463
"Cc1cccc([C@H](O)CN[C@@H](C)c2ccsc2)c1
",3.44072,0.8457533587739999,2.8665715524363358
"c1ccc(-n2ccnc2)c(CNc2ncnc3c2CCCC3)c1
",3.1532,0.7931343578899999,2.4579304084253373
"O=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc3c(c2)OCCO3)c1)c1ccccc1
",4.4887,0.6294239602699999,2.714605083904681
"OC[C@H](O)Cn1c(Cc2ccc(Cl)cc2)nc2ccccc21
",2.6337,0.7580192088400001,2.4569517028313896
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",5.5031,0.65916640331,1.977851459982764
"CC[C@@H]1CO[C@H]2c3ccccc3C(C)(C)C[C@@H]2[NH2+]1
",2.1498,0.8098423695039999,4.656275866473166
"Cc1ccc2ncc(CN3CCC[C@H](C[NH+]4CCCC[C@@H]4C)C3)n2c1
",2.31202,0.924490154559,4.489708379069099
"[NH3+][C@@H](C[S@@](=O)c1cccc(F)c1)C(=O)[O-]
",-1.7063,0.710488814039,4.448521009954217
"CO[C@@H]1CCC[NH+](Cc2cnn3c2NCCC3)C1
",-0.1076,0.81218983875,5.0958878164165275
"CCn1cc(-c2nc(-c3cccc(C)c3)no2)c(=O)c2cc(C)ccc21
",4.35524,0.530265981508,2.266276059110229
"CCCCSc1nnc(NC(=O)/C=C/c2cccc(Cl)c2)s1
",4.7356,0.323032470226,2.258578302241704
"CCO[C@H](C)c1nc(CC(=O)N2CCC(O)(C(F)(F)F)CC2)cs1
",2.6989,0.866536549992,3.3832428571578985
"C[NH+]1CCC([NH2+]CCOCc2ccc(Cl)cc2)CC1
",0.0971,0.73246250972,4.234024048419622
"C/C(Cl)=C\Cn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
",3.5116,0.63771056919,2.677131412540584
"CC[NH2+]Cc1cnn(-c2ccc(Cl)c(F)c2)c1C(F)(F)F
",2.7669,0.8581661635860001,3.3586444301487703
"COCCNC(=O)N1CCC(c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1
",2.0545,0.6732493423379999,2.5237233696082164
"Cc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1
",2.7157400000000003,0.8640402641439999,2.0389431926072525
"Cc1nnc2ccc(N3CC[NH+]([C@H]4CC[C@@H](C)C4)CC3)nn12
",0.32621999999999995,0.888064314903,4.559297738721673
"Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2
",2.7568200000000003,0.500601715122,2.540558154769208
"CC1=C(C(=O)OC(C)C)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1
",3.7452,0.8249616112450001,2.8525797251562017
"C[C@@H]1C[NH+]([C@@H]2CCCC2(C)C)CC[C@@H]1[NH3+]
",0.1003,0.634506721283,6.0674277964774275
"C[C@H]1CCCN(C(=O)Nc2ccccc2N2CCCC2=O)C1
",3.0772,0.901383401823,2.4961231314028196
"COCC[C@H]([NH2+][C@H]1CCCc2c1cnn2C)c1ccc(Cl)cc1
",2.7921,0.877012978577,4.059343328459801
"Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N[C@@H]3CC(=O)N(C)C3)c12
",2.29782,0.7676332955490001,2.8825962392351134
"CC[NH+](CC)Cc1c[nH]c2ccccc12
",1.5926,0.7591983842829999,3.369866213616082
"COc1ccc(NC(=S)NC(C)=O)cc1
",1.5281,0.754975575907,1.6730648261209886
"C[C@@H](CN1CCOCC1)[NH+](Cc1ccccc1)Cc1ccc(O)cc1O
",1.4036,0.7085797757250001,3.833710611383194
"Cc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1S(=O)(=O)N(C)C
",3.2901199999999995,0.882202192093,1.9508008328361708
"COc1ncccc1C(=O)NCC[NH+]1CCC(OC)CC1
",-0.4863,0.772397446972,3.579179774278323
"CCN(CC)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1
",3.73094,0.6298658052589999,2.560506565856421
"CCN[C@H](c1cc(F)ccc1C)[C@](C)(CC)[NH+](C)C
",2.09792,0.8100307258120001,4.107910988520971
"CC(C)(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)c(Br)c1
",3.9783,0.632360908357,2.044387181771354
"Cc1nc2sc([C@@H](c3ccc(Br)cc3)[NH+]3C[C@@H](C)C[C@H](C)C3)c([O-])n2n1
",2.5855200000000003,0.686626540207,4.923377043315023
"Cc1nccn1-c1cccc([C@H]2CCCN(c3cnccn3)C2)n1
",2.74972,0.7384885638330001,3.0777714112040684
"COCCC(=O)NCCNC(=O)c1ccc(C)c(F)c1
",1.01662,0.7438885135109999,1.8622797114753524
"COC[C@@](C)(NC(=O)[C@H](O)c1ccccc1)c1ccccc1
",2.398,0.861162444324,2.920697203672047
"Cc1nc(S[C@H](C)C(=O)NC(N)=O)c(C#N)c(C)c1C
",1.55404,0.829057528655,2.9889194580267726
"Nc1ncnc(NCC[NH+]2CCCCC2)c1[N+](=O)[O-]
",-0.5523,0.507040527733,3.9738643281399018
"C[C@H](C(=O)N1CCCC1)N1CC[NH+](CCC(=O)Nc2ccc(F)cc2)CC1
",0.3657,0.769790454249,3.5656957660241133
"COCC(=O)Nc1ccc(N)cc1C
",1.16212,0.71849457674,1.7366320026961866
"CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)O2)cc1Cl
",2.4661,0.836171497976,2.7153857010360496
"CC[C@@H](C[NH3+])[NH+]1CC2(CCCCC2)C1
",-0.1441,0.65248507752,5.525969567767541
"O=C(NCCN1C(=O)CCC1=O)Nc1ccc2[nH]ccc2c1
",1.4384,0.7532332220929999,2.279195884659284
"C=C(C)COc1cccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)c1
",2.9736,0.8265526427050001,2.1689736442033976
"CCC[C@H]1CC[C@H](C[NH3+])[C@H]([NH+](C)C2CCCC2)C1
",1.2706,0.7491827956720001,5.337965748737714
"CC(C)(C)OC(=O)N1CCC(C[NH+]2CCCC3(C2)OCCO3)CC1
",1.0553,0.826952256771,4.516830348543667
"CC[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1
",2.2881,0.8629511914010001,2.8826719594972
"O=Cc1cccc(OC[C@H]2CO2)c1
",1.2767,0.520525310587,2.4989607003460623
"COC(=O)c1cc(F)cc(-c2ccccc2C(=O)[O-])c1
",1.6428,0.8040406328470001,2.292794396790038
"CO[C@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C
",0.2843,0.726933022817,4.5186045605018235
"CCNc1nnc(SCC(=O)NCc2sccc2C)s1
",2.74832,0.761042188593,2.4604939330432596
"CC(C)[NH2+]Cc1cnc([C@H]2CSCCO2)s1
",1.4194,0.8977972110299999,4.737380308809497
"O=C(NC[C@H](O)c1ccc2ccccc2c1)c1scnc1C1CC1
",3.6371,0.7270184862800001,2.8799519284210824
"CC(C)[C@@H](C)NC(=O)c1ccc(CN2C(=O)CSc3ccccc32)cc1
",4.0998,0.8319101883159999,2.5692958902038825
"CCn1cnnc1[C@H]1CCCN(c2nc(N)c3ccccc3n2)C1
",2.2074,0.7973513654209999,2.972258732052234
"CCCN1C(=O)C2(CCCCC2)N[C@H]1c1ccc(OCC)cc1
",3.6286,0.878375229951,3.3602647959314327
"CCCOCCNC(=O)c1c(C)noc1-c1cccs1
",2.86792,0.791426526611,2.4286404917477125
"COc1cccc2c1O[C@H]1c3ccccc3O[C@@H]2[C@@H]1C
",3.8985,0.7589698878059999,3.9693012342160015
"CC/[NH+]=C(/NCc1ccc(C)s1)NCC1(O)CCOCC1
",-0.26628,0.461790068368,3.60264208197063
"c1ccc(Cn2cc[nH+]c2[C@@H]2CCCN(c3ccc4ccccc4n3)C2)nc1
",3.6777,0.535601560086,3.5202419342633395
"Cc1cc(F)cc(NC(=O)c2cc(C)ccc2O)c1
",3.40044,0.8506914599,1.830076458317416
"C[C@H]1CCN(C(=O)c2ccc(C(=O)N3CC[C@@H](C)C[C@@H]3C)cc2)[C@@H](C)C1
",4.2078,0.76479646117,3.308353341621225
"COCCN1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
",3.1826,0.638362557523,2.5716121446263016
"COc1nc2c(cc1CNC(=O)c1cc(C)n[nH]1)C(=O)N(C1CCCC1)C2
",1.95012,0.843724773248,2.9001523354643965
"C[NH2+][C@@H](c1ccc(F)cc1Cl)[C@H]1CCO[C@]2(CCOC2)C1
",2.2991,0.930442588335,4.911839756267168
"Cc1nc(-c2cccc(NC(=O)N3CCCC3(C)C)c2)oc1C
",4.36474,0.857822261178,2.45436549412768
"CCCNC(=O)C[NH+]1CCC(NC(=O)N2CCC[C@H](C)[C@@H]2CCC)CC1
",1.1701,0.640284751091,4.390383049739357
"Cc1csc(CC(=O)N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)n1
",2.7368200000000003,0.429793708804,2.3885320368944303
"C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccccc1F
",4.2148,0.464029872288,2.6253616462867377
"CCCCCn1cnc2sccc2c1=O
",2.6482,0.7426870859029999,2.1511792726500705
"COC[C@@H]1CN(S(=O)(=O)c2csc3ccc(Cl)cc23)CCO1
",2.5906,0.8373412000499999,3.0382877184286965
"COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
",3.4246,0.7848095798379999,1.838996674494448
"COc1ccc(OC)c(NC(=O)C(=O)N[C@H](C)c2ccc(C)o2)c1
",2.42112,0.8208529268260001,2.5563869238604258
"Cn1cc(C[C@@H]2CC[NH+](Cn3nc(-c4ccccn4)[nH]c3=S)C2)cn1
",0.84119,0.6755373808089999,4.700647367579841
"CC1(C)CC(=O)C2=C(C1)N(Nc1cc(=O)[nH]nc1-c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1
",4.5622,0.554890319911,3.3359416092331617
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(N4CCCC4)c3)c2)C[C@@H](C)O1
",3.337,0.752840209469,2.8747336576897613
"CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O
",3.7583,0.608030969732,3.197924640049064
"CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
",-0.18768,0.636724030908,3.404127830958485
"Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC3)CC2)c1
",1.39642,0.749450936228,3.214824777234165
"C[C@@H]1CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)C[C@@H]1O
",1.9384,0.820325684998,4.403531007653524
"Cc1ccccc1O[C@@H]1CCOC2(CCOCC2)C1
",3.10202,0.8090317215620001,3.4272355798687286
"Cn1nnc2cc(C(=O)NCC3([NH+](C)C)CCOCC3)ccc21
",-0.6082,0.821969978957,3.4817835599560816
"CCC1CCC(C[NH3+])(N(CC)C(=O)N(C)C)CC1
",1.5708,0.82273933451,3.5992298490688377
"COc1cccc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
",3.6557,0.809533747982,1.8571896977151037
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCc1cccc(N)n1
",3.6412,0.877204702579,3.3802132856535114
"Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12
",4.9866199999999985,0.489031561145,2.931967992440585
"O=C(COc1ccc(F)cc1F)N[C@@H](CO)Cc1c[nH]c2ccccc12
",2.5447,0.605086835745,2.5754834959339536
"CCN(CC)C(=O)N[C@@H]1CCCOc2ccccc21
",2.9517,0.901106390601,2.5869673990592617
"Cc1ccc(C)c(-n2nnnc2SCC(=O)N2CCCC[C@H]2C)c1
",2.77224,0.7928336063079999,2.7102546531899208
"[O-]c1cnnc(Nc2ccc(OCc3ccccc3)cc2)n1
",2.2678,0.7782409325830001,2.3951505761216687
"Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C(C)(C)C
",4.76382,0.808196855644,2.1896952825709253
"Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2ccccc12
",2.02132,0.8057580897069999,1.7722817310157917
"CNC(=O)c1ccccc1OS(=O)(=O)/C=C/c1ccc(C)cc1
",2.73412,0.8508617812199999,2.225365253743064
"COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1cnn(C)c1C)CC2
",1.94862,0.6360025771019999,2.7413154168891096
"COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(C)cc2)cc1OC
",3.53932,0.757809683101,2.566963761671353
"CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)C[NH3+]
",1.21614,0.826597734577,4.2985422104857784
"COc1cc(OC)c(/N=C/c2cccs2)cc1Cl
",4.1693,0.757014541129,2.4212905391140858
"CC[C@H](C)n1ncc(C(=O)NCc2ccc(C)s2)c1C1CC1
",4.03142,0.8425732696989999,3.0396834268450807
"Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)c2)c1
",5.20184,0.317366761569,2.1020133634886293
"Cc1ccc(NC(=O)[C@@H](C)SC(C)C)c(Br)c1
",4.22612,0.8646112272900001,2.6155573450676077
"CNC(=O)[C@@H](C)CN(C)C(=O)CCSc1ccccc1F
",2.1484,0.787699646803,2.8137450719183303
"CSCC(=O)NNC(=S)Nc1cccc(Cl)c1
",2.0206,0.5899910942809999,2.1010367946065145
"O=C(CNc1cc(Cl)ccc1Cl)Nc1ccccc1Cl
",4.6974,0.815725341675,1.7017234876991305
"Cc1cc(C(=O)N[C@H](C#N)C2CCCCC2)ccc1[N+](=O)[O-]
",3.1055,0.6736084977210001,2.786984309568915
"CO[C@@H](CNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1
",2.2373,0.829386045563,2.7546247296312116
"CCOc1cc(Nc2ccn(C)n2)ccc1[N+](=O)[O-]
",2.4706,0.660296308979,2.2451035153677665
"COc1c(C[C@@H](C)Cl)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c2c1OCO2
",4.05318,0.612357037788,4.096944321163806
"CN1CCO[C@H](C[NH2+]C[C@H](O)CO)C1
",-2.7664,0.47702651437,4.686973920629422
"CC[C@H]1CCC[C@](C[NH3+])([C@](C)(O)c2ccc(Cl)cc2)C1
",3.3760000000000003,0.862090695951,4.104183475691693
"CS(=O)(=O)NC1CCC([NH2+]Cc2cccc3cn[nH]c23)CC1
",0.4867,0.7627463978069999,3.5422706099340098
"O=C(Nc1sccc1C(=O)NC1CC1)c1ccsc1
",2.9541,0.901397780752,2.2378309948065684
"CC[C@@H]1COCCN1Cc1ccccc1OCc1cccnc1
",3.2714,0.806102830012,2.5961220294135554
"CCc1nc(C[NH2+][C@H](c2ccccn2)C2CCCC2)cs1
",3.0954,0.8796187379029999,3.7715868898626943
"COc1ccc(N2C(=O)C[C@H]([C@@H]3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1
",2.6136,0.765214421189,3.1053522615189046
"Cc1cc(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)no1
",2.50402,0.8699205844700001,2.2502298828639447
"CCC[C@@H](C)NC(=O)[C@H]1CCC[NH+](Cc2c(C)nc3sc(C)cn23)C1
",2.11234,0.829112060966,4.646034301092282
"CCOc1ncccc1C(=O)O[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.7582,0.770228830554,3.1516594702790512
"Cn1nc2n(c1=O)-c1ccccc1SC2
",1.1767,0.675893234457,2.772237233294078
"CCn1c(SCC(=O)Nc2cccc3cn[nH]c23)nnc1-c1cccc(C)c1
",3.88052,0.470489138564,2.3337904506455693
"Cc1cc(C)n(C[C@H](C)CNC(=O)N(Cc2ccoc2)C2CCCCC2)n1
",4.2735400000000014,0.756946682202,3.1367688928972406
"Cc1n[nH]c(C(=O)N[C@H](C)CN2CCOCC2)n1
",-0.4363800000000001,0.789004457552,3.1728361439700974
"Fc1ccc(C[N+]23CCN(CC2)CC3)cc1Br
",2.2342,0.7591185010889999,3.71039145886213
"CC(=O)N1CC[C@@H](c2cc(=O)cc(C)[nH]2)C1
",1.01912,0.778546812091,3.2034099378760823
"Cc1csc(N2CCCN(/C(=C/C#N)c3ccc(F)cc3)CC2)n1
",3.6674,0.7769936270100001,2.6066274528194495
"CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](O)CC(=O)[O-]
",0.7533,0.848805489737,3.2711716764176373
"CCCn1c(=O)oc2cc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)ccc21
",1.9957,0.5380488554249999,2.480489344598148
"Cc1ccccc1CN1CC[C@@H]([NH+](C)Cc2nonc2C)CCC1=O
",1.28244,0.8985628938369999,4.1113933418448205
"CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC[NH+]3CCC[C@@H]3C2)cc1
",1.3836,0.848038474128,3.9617424359842746
"CCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(C)n(C)n1
",2.8715,0.634472893866,2.506454126417527
"CCn1cncc1[C@H]1CNC(=[NH2+])N1c1ccc(Cl)cc1
",0.8224,0.894060898023,3.7282577327075583
"Cn1cnnc1SCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
",1.4239,0.633622636941,3.2410041070415865
"CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(F)cc1Cl
",4.3481,0.701656326574,1.9582753164442008
"COc1ccc(Oc2cc(CNC(=O)CC(C)C)ccn2)cc1
",3.5448,0.828754379341,1.9565721990093363
"COC1CCN(CC[NH2+]Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)CC1
",2.31674,0.754171075311,3.073145705679877
"Cc1cnn(CC/C([O-])=N/S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1
",1.40002,0.306017190424,3.1817610880136873
"Cc1nnc(NC(=O)[C@H]2CCS(=O)(=O)C2)s1
",0.21972,0.842536146356,2.8955532945194395
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cccc(COC(C)C)c1
",3.76884,0.78835030822,2.8638659448394463
"Cc1cc(=O)[nH]cc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
",2.05062,0.693739880174,2.7907028549051223
"C[C@H](S[C@@H](C)[C@@H](C)O)C(=O)Nc1ccc(Cl)c(Cl)c1
",3.8229,0.839413780272,3.2152089315170813
"COc1ccc(Br)c(C[NH+]2CC[C@@]3(CCOC3)C2)c1
",1.653,0.920027895427,4.913092772727046
"c1cc2ncc(C[NH+]3CCC(C4CCOCC4)CC3)cc2s1
",2.5178,0.940114479569,3.783923357186756
"CCCCC(=O)Nc1ccc2nn(-c3ccc(OCC)cc3)nc2c1
",3.9479,0.6839668143459999,2.0406262361766423
"Nc1ccc(C(=O)OCc2ccc(O)cc2)c(N)c1
",1.9136,0.580125553398,1.90643442973642
"CC(C)(C)C(=O)NCCNC(=O)c1cnccn1
",0.3687,0.77283335682,2.1953717839197022
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N(C[C@@H]1CCCO1)C1CCC(C)CC1
",3.79144,0.813198264005,3.537871563964858
"COc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2)cc1OC
",2.8842,0.595892858261,1.8587593774165916
"CCOc1ccc(N[C@@H](C)c2cc(F)cc(F)c2)c(C)c1
",4.84502,0.8132442224349999,2.437338468539858
"CCOc1ccc(N2C[C@@H](c3nnc(NC(=O)Cc4ccccc4C)o3)CC2=O)cc1
",3.47842,0.614713624619,2.8141903527412886
"Cc1noc(-c2ccnc(N(C)Cc3ccc(N4CCOCC4)cc3)c2)n1
",2.91302,0.6826403155699999,2.423857412665674
"CCCc1cc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2O)n(C)n1
",0.7308,0.726719214941,3.2527704412752683
"CC1(C)CCCC[C@@]1(O)[C@@]1(C#N)CCc2ccccc2C1
",4.01658,0.815588571632,3.7219677045420543
"COc1cc(S(=O)(=O)NC(C)C)ccc1Br
",2.1444,0.930307857709,1.9685550687549256
"COC(=O)C[C@@H](C)Sc1cc(C#N)c2cc(Cl)ccc2n1
",3.80358,0.6137016176910001,2.9908217576645253
"CCc1noc(CC)c1CC(=O)N1CCSC(C)(C)C1
",2.6959,0.853063504288,3.19873313804878
"Clc1cc(Cn2cnc3ccccc32)cc2c1OCCO2
",3.5092,0.709945495483,2.2098309653453203
"CN(C)[C@H](C(=O)N1C[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1)c1ccc2c(c1)OCO2
",1.6538,0.841573187976,4.650140089396603
"O=C(C[C@H](c1ccccc1)c1ccco1)N1CCC(c2[nH]cc[nH+]2)CC1
",3.35,0.752577530695,3.655353539403997
"CCCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(C)cc3C)nc12
",2.47644,0.551861493508,2.303976779990938
"Cc1cccc(OC[C@H](O)C[NH2+]Cc2cccc(C#N)c2)c1
",1.37,0.819433159719,3.4019407138204016
"CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1
",4.7022,0.542514589966,2.7809000706717786
"Cc1nc2n(n1)[C@@H](c1ccc3c(c1)OCCO3)C1=C(C[C@@H](c3ccc(Cl)cc3)CC1=O)N2
",4.426819999999998,0.597792533869,3.59813410004748
"O=C1CCc2cc(S(=O)(=O)Oc3cccc(C(F)(F)F)c3)ccc2N1
",3.3578,0.824318447598,2.341990366611425
"CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(N)=O)nc12
",-0.7891,0.611810094502,2.4816739867860456
"Cc1c(C2CC2)n[nH]c1NC(=O)c1cc(C#N)cn1C
",2.0580000000000003,0.897720943874,3.1255927184683605
"Cc1cc(C)cc(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)c1
",1.66294,0.925679623051,2.9526957893877204
"C[C@@H](SC1=NC=NC2=NC=N[C@@H]21)C(=O)NCCCc1ccccc1
",2.1065,0.807607223269,3.736279376459001
"C=C(C)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O
",3.52202,0.616364861016,2.529727462215124
"C[C@H](SC1CCCC1)c1nc(-c2cccs2)no1
",4.5349,0.7880269999930001,3.167496435953363
"CC(C)[C@@H](S[C@@H](C)c1cccs1)C(=O)NC(C)(C)C
",4.4816,0.8304122187340001,3.5864260654440496
"C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1
",3.6131,0.554517874575,2.906426276710277
"O=C(CC[S@](=O)Cc1ccc(Cl)cc1)N1CCc2ccccc21
",3.5681,0.808678523687,2.7443463403966906
"O=C1CSc2ccc(C(=O)Nc3cccc(I)c3)cc2N1
",3.5877,0.726190165898,2.23191438966294
"C[C@@H](Oc1ccc(F)c(F)c1)C(=O)N1CCC[NH+](CC(=O)N(C)C)CC1
",-0.0625,0.813829521291,4.072699439118837
"COC(=O)c1cccc2c(CCC(C)=O)c[nH]c12
",2.4761,0.841003293832,2.1677686567611456
"CCCn1cc(NC(=O)COc2ccccc2C)cn1
",2.61902,0.877170643267,1.912137657739617
"CCOC(=O)N[C@@H]1CCCN(C(=O)C[NH+](CC)CC)C1
",-0.3518,0.726696404735,3.7868409642128937
"COCCNC(=O)c1cn(-c2cccc(Cl)c2)nn1
",1.2969,0.847860882715,2.10058740506298
"[NH3+]Cc1nnc(S[C@H]2CCO[C@@]3(CCSC3)C2)n1C1CC1
",1.5017,0.916354074125,5.078106007470304
"Nc1ccc(NC(=O)C[C@H]2CCCCO2)c(Cl)c1
",2.8199,0.823251343912,2.4813999448750743
"C[C@@H]1C[C@@H](Nc2cc(S(N)(=O)=O)ccc2Cl)CS1
",2.2933,0.900082885294,3.4592103187120755
"COc1cc(Cl)c(C)cc1NC(=O)CNc1ccccc1-n1cccn1
",3.89332,0.667687232404,2.1706646245987957
"CN(C(=O)Cn1ccnc1)c1ccc(N)cc1
",1.1283,0.814096706267,2.30388196645594
"CN(C)C(=O)c1ccc(NCc2ccnn2C)nn1
",0.524,0.8843747254850001,2.5514980001282908
"C[C@@H](OC(=O)c1cccc(-n2cccc2)c1)[C@H]1CCOC1
",3.0591,0.8011609921080001,3.148516681822068
"CC(C)(C)CC(=O)N1CCN(Cc2cccs2)CC1
",2.8285,0.8439846461630001,2.0965421220441107
"O=C(N[C@@H]1CC[NH+](CC2CCCC2)C1)c1sccc1-n1cnnn1
",0.301,0.834616647935,4.404934606299584
"CON1C(=O)CN(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl
",3.5380000000000003,0.8165557364749999,2.8889882285259088
"COC(=O)Cn1ncc2c(NC[C@@H](C)C#N)ncnc21
",0.57088,0.8094742452310001,3.132196338838268
"CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1
",2.5773,0.85472784041,2.1961030381037308
"c1cncc(-c2ccn3c(n2)nc2ccccc23)c1
",2.9445,0.513563973043,2.2133906439293742
"Cc1ccc2cccc(C(=O)N[C@@H]3CC[NH+]4CCCC[C@H]34)c2n1
",1.48272,0.8912072054250001,4.343756477384307
"COc1ccc(OC)c(/N=C\c2ccc(Cl)cc2)c1
",4.1078,0.756807522669,1.9610797127552877
"C/C=C/c1ccc(OCC(=O)N[C@@H](C)c2cccc(Cl)c2)c(OC)c1
",4.6379,0.748397096875,2.4609727686344627
"C=CCC(=O)C(C)(C)[NH+]1CCCCCC1
",1.3691,0.702864078932,4.3120032876594525
"C[C@H](CCCO)NC(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",-0.4862,0.524251023891,4.700206319035223
"CC(C)(C)c1ccc(N2CCC(NC(=O)N[C@H]3CCC[C@@H]3CO)CC2)cc1
",3.4131,0.742384427736,3.0231881849721294
"CC(C)S(=O)(=O)[C@@H](C)C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",-0.0875,0.7848165241670001,5.740632473652132
"CC(C)[C@H](NC(=O)c1cc2cnsc2s1)C(=O)N1CCCCC1
",3.1247,0.908316214839,3.2240246190411206
"Cc1ccc(CSCCNC(=O)c2ccc(F)nc2)cc1
",3.19232,0.648391159114,2.043412851201401
"CCS(=O)(=O)C[C@H](C)N(C)C(=O)Nc1cnn(Cc2ccccc2)c1
",2.2183,0.818516091295,2.8872412636177405
"CC[C@@H](C)CN(CC)c1nc2c(s1)[C@H]([NH2+]C)CC(C)(C)C2
",3.2222,0.8613267989480001,4.50101313101567
"Cc1nn2ccccc2c1C(=O)N1CC[C@H](NC(=O)NC2CCCCC2)C1
",2.48912,0.8715560333589999,2.9043603937041236
"COC(=O)c1cn(C)c(-c2ccc(N)cc2)c1C(=O)OC
",1.8475,0.692554315613,2.337541596140671
"CN(C)c1ccc(/C=C2\Sc3ccccc3NC2=O)cc1
",3.8379,0.827886258233,2.1749513127398625
"COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccccc2C#N)c1
",2.37098,0.8114477775360001,1.9375743130997185
"CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)O[C@@H]1c1ccc([N+](=O)[O-])o1
",3.7337,0.588277565557,3.275400909874412
"N#C/C(=C\C=C\c1ccc(C#N)cc1)C(=O)c1ccc(F)c(Cl)c1
",4.69686,0.336114550774,2.5015313114527054
"COc1ccccc1N1CCC[C@@H](NC(=O)C2(O)Cc3ccccc3C2)C1
",2.3101,0.873098430355,2.8528029972544218
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2(C(N)=O)CCOCC2)cc1
",2.5598,0.592900861616,2.4755764581149986
"O=C(NCCc1cccs1)c1ccc(-c2ccccc2)[nH]c1=O
",3.0759,0.748351238549,2.0448646868659117
"C[C@@H](C[NH2+][C@H]1CCO[C@]2(CCOC2)C1)C[NH+]1CCCC1
",-0.7973,0.726052680273,6.460448476206879
"Nc1nc(N)nc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)n1
",4.2482,0.391699674078,2.577694050088244
"CN(C)C(=O)Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
",3.0975,0.7958994286669999,1.944493376644869
"O=C([O-])/C(=C\c1ccc(-c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)s1
",2.7265,0.532138049585,2.627292640508188
"COc1ccc(C(=O)CCC(=O)N[C@@H](C)c2cc(C)sc2C)cc1F
",4.35294,0.712845844789,2.6394672030236053
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)Nc1nccs1
",1.9712,0.905222456989,2.8053258363901388
"CC(C)Cc1ccc(CN2CCO[C@@H](C(=O)[O-])C2)cc1
",0.8358,0.812029761577,2.8862935915855217
"COc1ccccc1Oc1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c12
",3.2877400000000003,0.7359570342890001,3.4683199510021225
"CN(CCNC(=O)Nc1ccc([N-]S(C)(=O)=O)cc1)c1ccccc1
",2.9093,0.78622594706,2.8804143130997204
"CC(=O)Nc1ccc(Sc2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)cc1
",4.46982,0.381038294949,2.2871518727691966
"CN(Cc1nc2c(s1)CCCC2)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.9768,0.90364511092,3.982106140398871
"Cc1nsc(N[C@@H]2CCCCC[C@H]2C)c1C#N
",3.7039,0.7902365468189999,3.4573075499139363
"Cc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)cc1
",4.22192,0.664531292236,2.4501758859042333
"Cc1nn([C@H]2CC[C@@](CO)([NH2+]C(C)C)C2)cc1Cl
",1.27282,0.877490122019,4.7630432857450415
"COC[C@H]1CCCCN1C(=O)c1cn(Cc2ccccc2F)nn1
",2.1066,0.844618272641,2.7462984167153977
"CCCNC(=O)CSCc1nc(-c2ccccc2)oc1C
",3.40942,0.8342747773729999,2.0827151588937087
"COc1ccc(CNC(=O)c2cnc3sc4c(n3c2=O)CCCCC4)cc1
",2.9635,0.696536145009,2.3885585062167203
"CC1(C)CC(N2C[NH+](C3CCCCC3)CC2=O)CC(C)(C)[NH2+]1
",0.2867,0.773937303866,5.179098054840036
"CCn1nc(C(=O)NNC(=O)c2ccncc2)c2ccccc2c1=O
",0.8862,0.700985648072,2.1220538363933272
"C[C@@H](C(=O)N(Cc1ccc(F)cc1)CC1CC1)c1ccsc1
",4.4295,0.73847341987,2.771831887163188
"O=C(NCc1ccccn1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
",3.3331,0.570047541662,2.5600531215857405
"Nc1ccc(N2CCOCC2)nc1OCC1CC1
",1.2892,0.880887804722,2.301320455577713
"C[C@H]1CN(C[C@H](O)CSc2ccccn2)C[C@@H](C)O1
",1.6438,0.839025752079,3.3746294443375935
"C[C@H](NC(=O)NCCCC(C)(C)CO)c1nnc2ccccn12
",1.8882,0.68386889129,3.0092375554316537
"c1ccn(-c2ccc(-c3noc(-c4ccncc4)n3)cc2)c1
",3.5893,0.563457694918,2.153704476067876
"CNC(=O)COc1ccccc1C[NH+](C)C1CCC(OC)CC1
",0.7837,0.793268862479,3.7194762166742574
"Oc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1O
",2.9858,0.5485438232100001,2.684755158893708
"O=C(CCCOc1ccccc1)Nc1ccc(N2CCOCC2)cc1
",3.3209,0.7717035735,1.753761007486414
"C[C@H]1CCN(CC(=O)NCCCN2CCCCCC2=O)c2ccccc21
",2.9091,0.789946540038,2.7746839449984044
"CC(C)c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
",3.2732,0.879673746663,1.850618345706895
"CCc1ccsc1CNC(=O)c1cc(OC)ccc1N
",2.8313,0.826514772368,2.304923762424405
"C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@H](C)O1
",2.0678,0.564068737994,3.6589518115776976
"C[C@H](c1ccccc1)N(C)C(=O)N[C@H](C)C(C)(C)C[NH+](C)C
",1.9482,0.832640465923,4.00391724303202
"CC(C)N(C)C(=O)C1CCN([C@@H](C(=O)NC2CC2)c2ccc(F)cc2)CC1
",2.7242,0.827758607763,2.7345668705952186
"C[C@H](c1nc(-c2cccs2)no1)N1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
",1.761,0.508964747399,4.19280181382247
"CC(=O)[C@@H](C)CCc1ccncc1
",2.2393,0.7073025156399999,2.528273590158955
"CC1(CNC(=O)c2ccnc(Cl)c2[N+](=O)[O-])COC1
",1.4095,0.5179450279,2.7122498485018944
"CC[C@H](NC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1)c1nc(C)n[nH]1
",0.71902,0.72411929866,4.03024836079882
"CC(C)[C@](C)(O)CNC(=O)[C@@H](C)Sc1nnnn1C1CC1
",1.0118,0.740131987937,3.5114246983956594
"O=C(NNS(=O)(=O)c1ccc(Br)s1)Nc1ccccc1
",2.5256,0.7158963508580001,2.168279531655175
"CCC[C@@H]1CN(C(=O)c2cc(OC)c(OC)cc2C)CCO1
",2.65332,0.835835161317,2.571535885861476
"N#Cc1ccc(NC[C@H]2CCO[C@@H]2c2ccccc2)nc1
",3.14298,0.921042397671,3.1377268961978566
"CCOc1ccccc1C(=O)Nc1cc(-c2noc(CC)n2)sc1C
",4.31992,0.6812218004549999,2.3229225254507497
"CN(C)C(=O)Nc1ccccc1CO
",1.2724,0.7532022547,1.8717704642346489
"COc1ccccc1C1(C(=O)NC[C@H](c2ccc(C)cc2)[NH+](C)C)CC1
",2.03722,0.803720473469,3.4427325603830186
"C[C@]1(CO)CCC[C@H]1NC(=O)NCc1ccnc(OC2CCCC2)c1
",2.7533,0.734755507697,3.4758306657884823
"C1CO[C@H](C[NH2+]CCC2C[C@@H]3CC[C@H](C2)[NH2+]3)C1
",-0.3767,0.655599393359,6.632020089854303
"Cc1nc(C[NH2+][C@H]2CCCCC2(C)C)c(C)s1
",2.7921400000000003,0.876273174781,4.238570962088883
"Cc1cc(OCC(N)=S)cc(C)c1Cl
",2.62174,0.807290389729,2.2399558455673976
"O=C(CSCc1cscn1)N[C@H](CO)c1cc(F)c(F)c(F)c1
",2.6434,0.7410746638719999,3.1387921227393463
"CCn1c(CC2CC[NH+](C[C@H]3CCOC3)CC2)n[nH]c1=O
",-0.5348,0.7980143582960001,4.445861193243078
"Cn1cnc(CNC(=O)N2CCC3(CCCC3)CC2)n1
",1.6809,0.9015566191299998,3.2407936673718036
"Cc1cscc1CNC[C@H](O)c1ccc2ccccc2c1
",4.03292,0.7180451388310001,2.7701814958912507
"CSc1nc(C)c(CCC(=O)Nc2cccc(Br)n2)c(=O)[nH]1
",2.52902,0.470002437813,2.6703627014490507
"Cc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)c(C)c1
",2.45254,0.896605432211,2.256477566386737
"Clc1ccc(Cl)c(-c2nnc3sc(-c4cccnc4)nn23)c1
",4.2216,0.522488410778,2.368821914879064
"COc1ccccc1NC(=O)NNc1ccc(Cl)c(F)c1
",3.6363,0.735950903458,1.9456926425964447
"COc1ccc(NC(=O)[C@H]2C(=O)N[C@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)cc1
",3.4424,0.7683398637469999,4.395197324169752
"Cc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)s1
",3.11222,0.575057109847,2.486065495656497
"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
",4.36056,0.494235518793,2.805148456095996
"O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1cc2ccccc2nc1Cl
",4.2333,0.498651719228,3.4721971924341344
"O=C(/C=C/c1cccc(C(F)(F)F)c1)NCc1cn2ccccc2n1
",3.6827,0.713369006415,2.3708438688960367
"Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C(C)(C)C)cc1
",2.88112,0.906589107257,2.651147501068128
"Cc1ccc(NC(=O)Cn2ccccc2=O)c(Br)c1
",2.55792,0.942551597914,1.921443138009277
"Cc1ccccc1NC(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",0.41402,0.85177678023,3.235894400827453
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1
",4.4493,0.78211149327,1.9435309817650437
"CCc1cnc(CO/N=C(/N)[C@H]2CCOC2)o1
",1.0623,0.47806934018,3.623218004408266
"O=C(CCc1ccccc1F)OCc1nc(C2CC2)cs1
",3.8356,0.7374802446709999,2.2820397742783243
"CCNC(=O)c1cccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1
",2.2522,0.73193534445,2.2567301312718264
"CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)[O-]
",-0.0993,0.8058047734880001,3.2846281714139822
"Cc1ccccc1CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C
",1.84844,0.819076119103,2.4777222196342787
"CC(=O)Nc1nc(C(=O)N[C@H](C)c2ccc(-c3ccncc3)cc2)cs1
",3.6545,0.702584023828,2.5430273628778224
"CCC1CCN(C(=O)c2ccc(C)cc2F)CC1
",3.39632,0.7707802759810001,1.8396729644534544
"COc1ccc(CCC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1
",1.9973,0.8700504787540001,2.8878938819535063
"Cc1nn(C)c2sc(C(=O)NCc3ccccc3F)cc12
",3.01232,0.7996699100169999,2.162122108046251
"COc1ccc(C(=O)N[C@H](C)c2c(C)noc2C)cc1OCCO
",2.16214,0.8084555056110001,2.7104358749093773
"Cc1ccc(C(=O)/N=C(/NCCC2=c3ccccc3=[NH+]C2)Nc2ccc(F)cc2)cc1
",1.28682,0.439597771926,3.200188318987013
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1cccc(F)c1C
",3.98726,0.7044033313879999,2.09725604373131
"O=C([O-])c1ccccc1C(=O)N1CCOCCOCCOCC1
",-0.4443,0.7611279128380001,2.9229910956414447
"Cc1cc(N)nc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1
",2.33212,0.520145911807,2.43700118200546
"Cc1ccc(OCC(=O)OC2(C3CC3)CC2)cc1C
",3.16804,0.7519752491789999,2.3296217245896056
"Cc1ccc(CN(C(=O)C[S@@](=O)c2nncn2C(C)C)C2CC2)o1
",2.0592200000000003,0.7667688542739999,3.598406504280005
"CCN1CC[NH+](CN2CCN(CN3C(=O)C(=O)c4ccccc43)CC2)CC1
",-1.0311,0.7044485158149999,3.3656460801812167
"CC(C)OCCCN1C(=O)CC[C@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12
",5.4526,0.525269270394,2.906208585582382
"COCc1ccc(CN2CCO[C@H](c3cccc(Br)c3)C2)o1
",3.762,0.783525597287,2.8151574377215014
"O=C(CN1CCCN(Cc2ccccc2Cl)S1(=O)=O)N1CCCCCC1
",2.4951,0.780165907251,2.5014866620208327
"O=C1NCCCC[C@@H]1Sc1ccc(F)cc1
",2.5865,0.856959771526,2.674875292087089
"CCOc1ccc(N(C[C@@H]2C=c3ccccc3=[NH+]C2=O)C(=O)C(C)(C)C)cc1
",0.8017,0.8497359920280001,3.840651443984388
"Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3c(F)cccc3F)cc21
",3.3978,0.7186737852670001,2.3739794514357566
"Cc1cc([C@@H]2CCCN2C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)on1
",2.22456,0.902070782166,2.93713914872496
"O=C(Nc1ccnn1Cc1ccccc1)C(=O)N[C@H]1CCOc2ccccc21
",2.5099,0.684518818088,2.7306128669891514
"O=C1[C@H]2CCCN2C(=O)N1Cc1ccn(-c2ccccc2)n1
",1.7989,0.817250456982,2.7644480627215007
"CNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1
",0.2851,0.790063330994,1.9294990798380685
"CCc1cccc(NC(=O)C(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)c1
",2.9711,0.824628893997,2.8584643244809063
"CC(C)N[C@@]1(C#N)CCC[C@@H]([NH+]2CCCOCC2)C1
",0.49458,0.797548313748,5.267170469978619
"CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCNCC2)C1=O
",0.2755,0.795357721669,2.759276146402589
"CC[C@H]1CCC[C@@H]([C@H](O)[C@@H]2CN(CC)CCO2)C1
",2.2844,0.837907292489,3.780249006656267
"CCn1nc(C)cc1C[C@@H]([NH3+])[C@@H]1CN(C(C)C)CCO1
",0.47362,0.8711127941560001,3.9973684417864943
"CNC(=O)[C@H](C)CN(C)C(=O)c1ccc2c(c1)nnn2C
",0.4224,0.9033226949,2.9459758411490995
"CC[C@H](C)N1C(=O)c2ccccc2N[C@]1(C)c1cccc(OCC(C)C)c1
",5.2605,0.730726904287,3.2598378529883227
"Cc1ccc(NC(=O)C(=O)NC[C@@H](O)c2ccco2)cc1C(F)(F)F
",2.39512,0.7341179992970001,2.802768334245324
"O=C(Cn1nnnc1C[NH+]1CCCC1)NCc1cc(-c2ccco2)on1
",-0.5838,0.604079132049,3.710534784168954
"O=c1c(-c2nc(-c3cccc(F)c3)no2)c([O-])[nH]c2ccccc12
",2.4578,0.611155477006,2.6169739411137645
"Cn1cc(C(N)=O)cc1C(=O)N[C@@H](c1ccccc1)c1ccccn1
",2.0384,0.751500414791,2.6968355638673973
"COC(=O)c1c(C)[nH]c(C(=O)NCc2nc(-c3ccccc3)no2)c1C
",2.39814,0.68111310197,2.2190661596427965
"CC[NH2+][C@H](c1ncc[nH]1)c1occc1Br
",1.4379,0.892534635088,4.535370715662452
"CN1C[C@@H](NC(=O)N2CCc3cc(Br)sc3C2)CC1=O
",1.809,0.8384402947130001,3.2449608992778285
"COc1cccc(C(=O)N[C@@H](C)c2ccccc2N)c1
",2.7684,0.8348020285079999,2.1593309542228827
"C[NH+](Cc1ccc(N)cc1)[C@@H]1CCOC2(CCCC2)C1
",1.7753,0.831502419031,4.719967128813884
"O=C(N[C@@H]1CCCC[C@@H]1Cc1ccccc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",3.5193,0.833624397403,4.062449411369047
"CN(C)C(=O)c1ccccc1NCC(=O)NC1(C#N)CCCCC1
",2.14298,0.870121508432,2.3688417592138986
"[NH3+]CC1CCN(C(=O)[C@H]2Cc3ccccc3S2)CC1
",1.1839,0.893277394472,3.4059371892690518
"O=C([O-])[C@@H]1CCCN(C(=O)c2ccc3ncsc3c2)C1
",0.8984,0.835508260052,3.0621970039626167
"O=C(NCc1cc(F)cc(F)c1)c1cccnc1
",2.2898,0.906669573975,1.812594611512278
"Cc1cc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)ccc1Br
",2.96942,0.612686434557,2.3585238606110317
"CN(C(=O)NCc1ccccc1Oc1cnccn1)C1CCOCC1
",2.5893,0.901351413026,2.478735113942712
"CO[C@H]1CCC[C@H](OC(=O)c2coc(Br)c2)C1
",3.1565,0.793665346284,3.4014123576062416
"C[NH2+]Cc1cc(S(=O)(=O)NCc2sccc2C)ccc1F
",1.36732,0.849703329492,3.1121918962942403
"O=C(NC1CCCCCCCCCCC1)c1nc(-c2cnccn2)no1
",3.9297,0.864205560093,2.7910352576857167
"CC[C@H](C)Oc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
",3.5921,0.792590597005,2.2264539001677
"CCCC[NH+](CC)Cc1ccc2c(c1)COC2
",1.9217,0.7984362121259999,4.155416120577812
"CCC[NH2+][C@@H](c1cc(C)ccn1)[C@H]1CCc2cccnc21
",2.52952,0.913959687771,4.165918447269735
"CCOc1ccc2sc(NC(=O)CSc3nc(C)c(C)[nH]3)nc2c1
",3.76574,0.633433845958,2.4032886863429592
"CC[NH+]1CCC[C@@H]1CNC(=O)N[C@@H](C)c1nc(C(C)(C)C)cs1
",1.868,0.771845681648,4.709752508219144
"Cc1ccc(F)c(O[C@@H]2CCC[C@](CO)([NH2+]C3CC3)C2)c1
",1.91242,0.87646592498,4.226800820578559
"Cc1ccccc1COC1CCN(C(=O)c2cccc(Cl)n2)CC1
",3.86482,0.765402741778,2.172056884257577
"CC(C)c1[nH+]ccn1CCC(=O)Nc1ccc(Nc2ccccc2)cc1
",4.198,0.644991524309,2.806981489463661
"COc1ccc(NC(=O)c2cc(C)ccc2NC(=O)N(C)C)cc1C
",3.65784,0.8676844160639999,1.933939697715104
"O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(Cl)c2Cl)c1
",3.7258,0.478080820678,2.976829641545285
"CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
",2.5203,0.897400695582,1.6680166960507563
"Cc1nn(C)c(N2CCOCC2)c1CN(Cc1ccccn1)C[C@H]1CCCO1
",2.14132,0.730541892906,3.050469152167388
"CCC[NH2+][C@@]1(CO)CC[C@@H](N2C[C@H](C)OC[C@@H]2CC)C1
",0.7427,0.769605887949,5.141400361834717
"CCNC(=O)NC(=O)[C@@H](C)NCc1ccccc1C[NH+]1CCCC[C@@H]1C
",0.9677,0.593054360198,4.213738897898795
"O=C([O-])C[C@@H](NC(=O)C1CC=CC1)C1CC1
",-0.0126,0.6842261809929999,3.6110312665474114
"C=CCN(CC=C)S(C)(=O)=O
",0.62,0.584986019555,2.858094841791736
"Clc1ccc2oc(-c3ccccn3)nc2c1
",3.5432,0.6266952168509999,1.972078753580739
"Cc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)n1C
",3.57032,0.5383888737470001,2.37117041602672
"O/N=C(\c1ccccc1)c1cc(O)ccc1O
",2.3244,0.320472496721,2.156841581840556
"Cc1ccc2sc(N(CC[NH+](C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C
",2.35784,0.584659994669,3.180480497797838
"Cc1ccc(N)cc1NC(=O)[C@@H]1CCO[C@H]1C
",1.94072,0.772926073428,3.0659221980317755
"Cc1ccnn1[C@H](C)C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O
",1.86572,0.806014948319,3.3833187181441837
"COc1ccccc1C[NH2+]CCc1ccccc1C
",2.30972,0.789790611914,2.73530628618186
"CCC[C@H]1C(=O)NC(=O)C[C@H]1C(CC)CC
",2.5016,0.729793808637,3.759509210863572
"Cn1cccc1C(=O)NCCSc1nccn1C
",1.2807,0.661129099208,2.4044416703358067
"CCc1ccccc1NC(=O)CN1CCN(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)CC1
",2.9094,0.634476894485,2.940057501703356
"Cc1ccc(-c2cc(C(=O)N(C)Cc3ccnc4ccccc34)[nH]n2)s1
",4.26702,0.5657131415910001,2.4689691817713517
"C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc2c(c1)OCCCO2
",2.672,0.690881183716,3.7277771452146737
"C[C@@]12CC[C@@H](O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]21CCC(=O)O1
",4.1619,0.646339908077,5.131972078900664
"O=C([O-])C[C@@H]1CN(C(=O)NC[C@H]2C[C@H]3CC[C@@H]2C3)CCO1
",-0.027000000000000003,0.812756094351,4.712957671432344
"C[C@@H]1C[C@H]1c1noc([C@@H]2CC[NH2+][C@@H]2C)n1
",0.6322,0.7895653999529999,5.110446531401042
"COc1cccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)n2)c1
",2.2473,0.798982620946,4.0343130125785205
"CC[C@@H](O)c1ccn(Cc2cccc3cccnc23)c1
",3.528,0.765956407627,2.913971916708673
"O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
",4.1594,0.640457103002,2.0328192921299633
"O=C(CSc1ncnc2scc(-c3ccccc3)c12)N[C@H]1CCSc2ccccc21
",5.8037,0.302838161611,2.9377617190421628
"O=C(NCCC[NH+]1CCCC1)C1(c2ccc(Cl)cc2)CC1
",1.5566,0.775480539713,3.5515590050475545
"CCOc1ccc2cc(C(=O)NCc3cc(C#N)ccc3F)[nH]c2c1
",3.5073800000000004,0.7307735658140001,2.2387047573034025
"COC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)Cc1cnc2ncccn12
",2.4927,0.5137501562619999,3.336369098844558
"COc1cc(CC(=O)OCc2ccccc2C#N)ccc1C
",3.1612,0.783837473613,1.9567767070626871
"Cc1ccn2c(CN3CCC[C@@H]([NH+](C)C)C3)cnc2c1
",0.75162,0.907684620199,3.981421295460594
"CC1(C)CC(NC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)CC(C)(C)[NH2+]1
",2.6924,0.7567121873720001,3.693937129923372
"O=C(Nc1ccc(SC(F)F)cc1)N[C@@H](CO)Cc1ccccc1
",3.7264,0.6467010769129999,2.5265243364478387
"Cc1ccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)[nH]c2c1
",3.20552,0.7337539319859999,2.2468404871320846
"Cn1cc(-c2nc(C(=O)N(CCC#N)CCC#N)cs2)cn1
",1.81316,0.815039989102,2.782655118973357
"Cc1cccc(CN(CC[NH+](C)C)C(=O)[C@@H](C)c2ccsc2)c1
",2.33332,0.8284659098180001,3.6968591900470384
"O=C1C[C@H](CNc2ccc(-c3nc(C4CC4)no3)cn2)CN1C1CCCC1
",3.212,0.831049118486,3.1189828789112277
"C[C@H]1[C@H](n2c(/C=C/C3=c4ccccc4=[NH+][C@@H]3C)nc3ccccc3c2=O)C(=O)N(c2ccccc2)N1C
",1.1861,0.4723791147070001,4.495912230144917
"C[C@H]1CCCC[C@@]1(NC(=O)N[C@@H]1CCOC1)C(=O)[O-]
",-0.2267,0.76517191215,4.0095784525620735
"CN(C[C@H]1CCC[NH+](C)C1)c1cc(-n2ccnc2)ncn1
",0.0232,0.885835817691,4.525516681822068
"Cc1ccncc1NC(=O)N[C@@H](C)c1nc(C2CCCC2)no1
",3.31332,0.8865532258140001,2.908322564172913
"CCCCCCNC(=O)c1c([O-])n(C)c2ccccc2c1=O
",1.9222,0.8332622288670001,2.4794991453330373
"CC[C@@H](Nc1cccc(NC(=O)C2CC2)c1)c1ccc(F)cc1
",4.7374,0.773039043609,2.2951330214079846
"CSc1ccc([C@@H]2[C@H]3N=C4C=CC=C[C@H]4[C@@H]3CCN2Cc2[nH]cc[nH+]2)cc1
",3.6793,0.803897059986,5.1698578909186645
"CCOC(=O)[C@@H]1NNC(C(=O)[C@]2(C)CO2)=C1c1cccc([N+](=O)[O-])c1
",0.7034,0.339431025769,3.8697347381866734
"CC(C)c1csc(CN2CC[C@]3(CCCN(CC(C)(C)C)C3=O)C2)n1
",4.1271,0.7762560883059999,3.743260053600645
"CCCc1noc(CS(=O)(=O)C[C@@H](O)c2ccc(Cl)cc2)n1
",2.3239,0.8291833978479999,2.938141182204477
"[NH3+]CC1([C@H](O)[C@@H]2CC=CCC2)Cc2ccccc2C1
",1.7307,0.803156882872,4.225285086423072
"NC1=[NH+][C@H](c2ccccc2)Nc2ncnn21
",-1.3542,0.580091269537,4.192719304041831
"CCc1ccc([C@H](C)NC(=O)CS(C)(=O)=O)cc1
",1.4708,0.8888560261299999,2.3791973430651208
"CC(=O)N1CCc2cc(N[C@@H](C)C(=O)N[C@H](C)c3ccccc3)ccc21
",3.2734,0.8544928957439999,2.779934999159801
"Cc1cncc(NC(=O)Cn2ccc3ccc(Cl)cc32)c1
",3.63682,0.781485699585,2.1641559281244778
"CCOc1ccc(NC(=O)N(C)Cc2ncnn2C)cc1C
",2.1861200000000003,0.921508090028,2.2740199523948266
"FC(F)(F)c1cc(Oc2cccc(-c3nnco3)c2)nc(-c2ccccn2)n1
",4.3997,0.492581050648,2.660123783978902
"O=[N+]([O-])c1ccc(NCC2(N3CCOCC3)CCCCC2)c(S(=O)(=O)N2CCOCC2)c1
",2.0627,0.479925732007,2.759640839385904
"N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1
",4.93838,0.5845381847119999,2.256823717216728
"C[C@H](NC(=O)CC1CCCCC1)C(=O)NCCc1[nH+]ccn1C
",0.973,0.796266294105,3.6906400036565055
"CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])c1C(=O)NC1CC1
",2.56212,0.711832479136,3.741892974274503
"COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccccc2C)c(=O)c3=O)cc1
",1.51242,0.650258080953,2.310847788394298
"Cc1cc(C(=O)NCC(F)(F)F)sc1Br
",3.11112,0.8818786943889999,2.5453970241293598
"Cc1ccc([S@](=O)[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)c(C)c1
",4.87564,0.636391839924,3.309905402373386
"CC(C)N1CCO[C@H]([C@H]([NH3+])CCC(C)(C)C)C1
",1.5324,0.8209251421629999,4.072588319144704
"C[C@@H](c1ccccc1F)N(C(=O)N[C@H](C)c1nnc2ccccn12)C1CC1
",3.8646,0.720844928793,3.2849223954984463
"SCCCOc1ccccc1I
",2.9899,0.504928200047,2.2395641858422266
"CCN(CC)C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1ccccc1
",2.4529,0.677759158001,2.777186075714424
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1cccc(Br)c1
",4.1124,0.8486690311030001,2.7698464395781754
"C[C@H](NC(=O)NCCN1C(=O)CNC1=O)c1ccc(-c2ccc(F)cc2)cc1
",2.4047,0.66842348657,2.6503359320377164
"COC(=O)Cc1oc(=O)n(-c2ccccc2)c(=O)c1C(=O)OC
",0.2928,0.763349411489,2.4084782345122946
"C[C@H](COc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1c1ncccn1
",2.1682,0.872681943599,2.910446050403868
"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)cc1
",3.4375,0.901801866555,1.7761652454615913
"Cc1nc(C[C@@H](C[NH2+]C(C)(C)C)c2ccc(F)cc2)cs1
",3.27882,0.8871376846089999,3.581971359786541
"Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)cc3C)CC2)c1
",4.0861800000000015,0.606509837252,2.3256278788920373
"C[C@H](NC(=O)NC(CO)CO)c1ccc(Cl)cc1
",1.0534,0.655576227907,2.4667894545250877
"C[C@]1(CNS(=O)(=O)c2ccc(N)cc2F)CCCO1
",1.2553,0.82674710636,3.132766807343284
"COc1ccc([N+](=O)[O-])cc1CSc1nnc(Cc2csc(C)n2)o1
",3.63442,0.339512278066,2.5384018320596318
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](Cc2ncc(C(C)C)o2)C1
",1.7921,0.8486774539149999,4.763342017567829
"O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)c2ccc3ccccc3c2N1
",4.8755,0.5047513983959999,2.795149106662631
"Cc1cnccc1CCNC(=O)C(=O)Nc1ccc(C(C)C)cc1
",2.81082,0.825105453466,2.0727159268373203
"C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)cc1
",3.7299,0.683786984675,2.212055058261061
"Cc1cnc(C(C)(C)NC(=O)NCc2ccoc2C)s1
",3.08744,0.8987791165350001,2.958212858328501
"CCC[C@@](C)([NH3+])C[NH2+]C1C(C)(C)C1(C)C
",0.7851,0.690635185552,5.0212590587461445
"CNc1ccc2nc(-c3ccc(F)c(F)c3F)[nH]c2n1
",3.0839,0.699550233643,2.643395465721108
"C[C@](CO)(NC(=O)NCc1cccnc1-n1cncn1)C1CCCCC1
",1.7928,0.735308969814,3.2783959449984046
"CC(C)(C)[NH2+]CC(=O)Nc1ccc(SC(F)F)cc1
",2.3017,0.8184214683740001,3.111790119995105
"Cc1cc(-c2nc([C@H](C)CN(C)C(=O)OC(C)(C)C)no2)nn1C
",2.74892,0.849142097835,3.3329849133709155
"CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
",1.5317,0.59806940035,1.964118794705071
"CCc1ccc(N(CC)C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1
",3.9978,0.432218681803,2.3763627457404173
"Cc1cc(C(=O)Nc2ccc(C#N)cc2)nc2cc(-c3cccs3)nn12
",3.8902,0.581775939568,2.388698412540585
"CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1
",5.0601,0.496672136642,2.9271623825774657
"COCCn1c(C)cc(CN2CCN(C(=O)Cc3c(C)noc3C)CC2)c1C
",2.24308,0.7296551623649999,2.503618195550237
"Cc1c(O[C@@H](C)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3
",4.7301199999999985,0.625958582388,2.7022475805949964
"CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1
",5.2568,0.371435223138,2.914963598193239
"CCN(Cc1ccccn1)C(=O)c1ccc(OC)c(N)c1
",2.3347,0.857120248667,2.0026402306016617
"Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
",4.32762,0.741322570581,2.930300027494137
"COC(=O)c1cc(S(=O)(=O)/N=c2/ccc(C)c[nH]2)c[nH]1
",0.72742,0.8281580165889999,3.281329221964864
"Cc1ccc2c(CC(=O)N(Cc3ccccc3)Cc3ccccc3)coc2c1
",5.51272,0.436215552029,2.003531747289305
"C[C@H]1CN(c2ccc(NC(=O)NCC(=O)N(C)C)cc2)C[C@H](C)O1
",1.5099,0.8836538140019999,2.8916741217137467
"CC[NH+]1CCC(=NNC(=O)c2sc3ccccc3c2Cl)CC1
",2.3391,0.831245823099,3.586204675868076
"CC[C@H](C)C[C@@H](C)NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
",0.8234,0.706239611841,3.3854589199923915
"CC[C@H](C)n1c(C)c(C)n2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc12
",2.39324,0.729405391726,3.2461948665365608
"O=[N+]([O-])c1ccc(Sc2nnc(NCc3ccco3)s2)c(F)c1
",3.9417,0.512173800666,2.5365390736731346
"CSc1nc(N(C)CCO)c2sc3c(c2n1)CCCC3
",2.7205,0.6916225680600001,2.9823846213023675
"C[C@@H](C(=O)Nc1ncccn1)[NH+](C)Cc1ccc(Br)o1
",0.8740000000000001,0.860557398389,4.1934498953329475
"Cn1cc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)c(-c2cccnc2)n1
",1.6968,0.6037485228289999,2.424826955350648
"C[C@H]1[NH2+]CC[C@H]1C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
",0.525,0.656754536875,3.962569280947333
"CC(=O)Oc1ccc(C(C)c2ccc(OC(C)=O)cc2)cc1
",3.689,0.620332608139,1.9604113773633018
"Cn1cccc1C(=O)NNC(=O)COC1CCCC1
",0.7453,0.8022292109810001,2.330336123011696
"CN1CCCc2cc(NC(=O)CCSc3nnnn3C)ccc21
",1.7134,0.846863279296,2.360447465281526
"CC(=O)Nc1cccc(-n2cnn(CN3CCO[C@H]4CCCC[C@@H]43)c2=S)c1
",2.96259,0.809626282682,3.429188527544536
"CO[C@@H](C)c1cccc(NC(=O)N2CCCC[C@H]2c2[nH]cc[nH+]2)c1
",3.2953,0.887660129197,3.990445511193832
"Cc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CCCn2c(C)nnc21
",2.36174,0.930867815962,2.971968924953531
"O=[S@](Cc1ccon1)Cc1cc(-c2cccs2)on1
",2.84,0.718304610509,3.5575605309273923
"CCn1ncc([C@H](C)[NH2+]Cc2cc(OC)cc(OC)c2)c1C
",2.05322,0.8554868675920001,3.591196163288965
"CC[C@@H](C)C[C@@]1(CC)NC(=O)NC1=N
",1.86147,0.636579297313,4.247595254389217
"CCc1noc([C@H]2CCCN(C(=O)c3sccc3C)C2)n1
",3.02172,0.864841814879,2.8989136144284515
"O=C(Cn1ncc2ccccc2c1=O)Oc1cccc(N2CCCC2=O)c1
",2.1289,0.52584803448,2.2609484470451218
"CCN(Cc1cn(CC)c2ccccc12)CC(C)(C)C[NH3+]
",2.7512,0.830795211882,2.9435051588937093
"O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccncc1)C2=O
",3.0214,0.29754575899,2.2158511668632475
"Cc1cccc(OC[C@H](C)NS(=O)(=O)c2ccc(CC#N)cc2)c1
",2.8069,0.8321100011220001,2.549042419111444
"C[C@@H]([C@@H](C)C(=O)NN)[NH+](C)C[C@@H](C)O
",-2.1036,0.249673165588,5.286494877410142
"CCOC(=O)c1sc2ncnc(N3CCN(c4nnnn4-c4ccccc4)CC3)c2c1C
",2.47872,0.423965300893,2.5444748937607
"CSc1cccc([N-]S(=O)(=O)c2ccc(C3=NN=C(C(F)(F)F)C3)s2)c1
",4.9752,0.616272479108,3.9401256433098144
"Cc1c(C(=O)NNc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2
",3.52092,0.462392500789,2.572595665573012
"O=C(NC[C@]1(O)CCSC1)[C@H]1C[C@@H]1c1ccc(Br)cc1
",2.5368,0.870333075205,3.66875594532732
"CCCNc1ncnc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl
",3.4941,0.577666731209,2.3623122337464046
"CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccccc2I)CC1
",2.0549,0.496104600227,3.1117201055195283
"CCS(=O)(=O)N(C)c1ccc2sc(C(=O)N3CCOCC3)cc2c1
",2.1596,0.832213923616,2.5077186822908217
"Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)nc([O-])n2C1CC1
",1.94204,0.444148713437,3.685092399522192
"Cc1c(C[NH2+]C2(c3ccc(F)cc3F)CCCC2)cc(C#N)n1C
",3.0163,0.910265703434,3.6508426776984
"O=C(NCCS(=O)(=O)N1CCN(c2ccccc2Cl)CC1)c1ccc(C(F)(F)F)cc1
",3.2406,0.6850309006599999,2.185274186607764
"CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1nc(C)c(C)[nH]c1=O
",2.07894,0.88935801645,3.0775407795611014
"Cc1ccc(CNC(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)cc1
",1.34772,0.878210606759,3.7773721011830377
"CCSC[C@@H](C)N(C)C(=O)c1cnn(Cc2ccccc2Cl)c1
",3.7984,0.7380510669850001,3.0141940458162697
"O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)NCc1ccccc1
",2.0382,0.7936099592120001,2.359704757033104
"CCC[C@@H]1C[NH2+]C(CC)(CC)CN1Cc1cccc(O)c1
",2.4987,0.844239532952,3.9618843706214095
"C[C@@H]([NH2+]CC1(N2CCOCC2)CCCCC1)C(=O)NCC(F)(F)F
",0.6519,0.7514701188130001,3.8893025798462317
"CSC[C@H](C)CN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1C
",1.5973,0.794050462982,3.664466032108797
"CCC[C@@H](C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
",3.8527,0.721007598275,2.523175460942156
"CCN(CCC#N)C(=O)c1ccc(Br)cc1N
",2.40708,0.86749485095,2.3003170835127964
"CCOC(=O)c1cc(=O)[nH]c2nn(C(C)C)c(C)c12
",1.79062,0.8624728929100001,2.771511386963432
"CCn1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)cn1
",3.064,0.733823615942,2.77895455622806
"CCOc1ccc(-c2cncnc2)cc1
",2.5423,0.761885949266,1.7512142376850353
"O=C(N/N=C/c1ccc(O)c(O)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.802,0.309826786842,2.3246111084145333
"COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3ccc(-n4cccn4)cc3)nnc12
",4.5791,0.289106856571,2.4889738003196165
"C[NH+]1CCCN(C(=O)Cc2c(F)cccc2Cl)CC1
",0.7686,0.867160142976,3.746318923007012
"Cc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc1
",4.83322,0.687189227341,2.285953159253566
"CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1
",4.33752,0.703603806346,2.9376496688364604
"CN1C(=O)C[C@@H](NC(=O)N[C@@]2(C)CCOC2)[C@H]1c1ccc(Cl)cc1
",2.09,0.8792562837819999,3.8360756852087583
"CCCOc1ccc(/C=C2\C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1OC
",4.9359,0.34385228579000005,2.3583337124466013
"O=[N+]([O-])c1cnn(CC[NH2+][C@H](c2ccc(Br)cc2)C2CC2)c1
",2.2685,0.604522152197,3.7941470236396153
"C[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCC(O)(C(F)(F)F)CC1
",3.0265,0.838593913857,4.266393394648231
"CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)c1C
",2.29992,0.532235290793,3.320776445464478
"Cc1ccc(S(=O)(=O)NC[C@@H](C)N2CCOCC2)cc1
",0.99402,0.893184810695,2.448448536640468
"O=C(Nc1ccc(F)cc1OCC1CC1)c1ccco1
",3.4598,0.889235368317,1.9933076982254467
"CCOC(=O)C1=C(C)[C@@H](C(=O)Nc2ccccc2OC)C(C)=N1
",2.5615,0.845202656832,2.9415131735635227
"CCCN1C(=O)NC(=N)[C@]12CCCc1cc(OC)ccc12
",2.63927,0.894179793711,3.865378315074015
"COc1ccc(NC(=O)N2CCc3nc(NC(=O)c4ccco4)sc3C2)cc1
",3.5872,0.682741781981,2.278067373722493
"CC(C)(C)N1C[C@@H](NC(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)CC1=O
",1.1172,0.8604506381020001,4.400951326598415
"CCNC(=O)c1sccc1N(C)S(=O)(=O)c1ccc(C)c(Cl)c1
",3.28472,0.8604053540109999,2.3723283585817736
"CC(C)(C)[C@H]([NH3+])CC[C@H]1CCCN(S(C)(=O)=O)C1
",1.0948,0.846930050449,3.8289338899736416
"Cc1c(NC(=S)NC2CCCCC2)c(=O)n(-c2ccccc2)n1C
",3.10352,0.829658376907,2.2191205867954484
"Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1-c1ccccc1
",4.622719999999998,0.573732146872,3.030898197286911
"Cc1cn2c(=O)c(C(=O)N(CC3CC3)[C@@H](C)c3ccccc3)cnc2s1
",3.67782,0.6724140506309999,3.0669038986338104
"C=CCSc1ccccc1NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
",3.9103,0.476421274749,2.312806720232892
"COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC(C)C)cc1
",4.4506,0.675439364713,2.777141389371834
"CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
",5.39122,0.484892287873,1.9563427140568732
"Cc1cc(Sc2ccccc2)nc(N)n1
",2.51842,0.7841013450480001,2.1452672869613405
"CCC[NH2+]CCC(C)(C)c1cc(C)oc1C
",2.5375400000000004,0.7380948985019999,4.030835416314344
"O=C(OC[C@@H](O)[C@@H](O)C(F)(F)F)c1ccccc1
",1.1275,0.8101811010690001,2.8893496632960627
"C[C@H]1CN(C(=O)c2cn3cccnc3n2)CCO1
",0.5902,0.752562970235,3.0011332898106806
"OCc1ccc(CNc2ccc(O[C@H]3CCCC[C@H]3O)cc2)o1
",3.0663,0.754274857324,3.005224082034584
"CC[C@H](C)[NH+](Cc1cccnc1)Cc1c[nH]nc1-c1ccc(F)cc1
",2.9944,0.687928515511,4.189797973480791
"CN(c1cccc(C(=O)NCc2ccc(F)cc2)c1)S(C)(=O)=O
",2.1515,0.91286038762,1.87472438835845
"COc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C4CC4)sc3n2)c1
",4.5816,0.385274809613,2.494015922997942
"CN(C)C(=O)Oc1cccc(OCc2n(C)c3ccccc3[n+]2C)c1
",2.6422,0.683805400327,2.676337829583236
"O=C(CN1CCn2nc(-c3ccc(Cl)cc3)cc2C1=O)NCc1cccs1
",3.0372,0.707381814551,2.413566790240388
"C[C@H]1CN(C(=O)[C@@H]2SCCc3ccccc32)C(C)(C)CO1
",3.0429,0.789487096749,3.81056900832302
"COc1cc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc(OC)c1OC
",3.3373,0.554791708693,2.1502828239469807
"Cn1cnnc1CCNC(=O)c1cc2c(F)cccc2[nH]1
",1.408,0.7694153442720001,2.4184174665860163
"COCCn1cc(CC(=O)NCc2c(C)nn(C)c2C)c2ccccc21
",2.49694,0.7082930151279999,2.3257498266607115
"Cc1ccc(F)c(S(=O)(=O)NCCC[NH+]2CCCC2)c1
",0.48122,0.766474373314,3.581032278907921
"C[C@H](N[C@@H](c1cccc(F)c1)c1ccccn1)c1ccccc1[N+](=O)[O-]
",4.5691,0.498718307122,2.990633347349931
"CC(C)(C)n1nccc1NC(=O)C(=O)N1CCC[C@H](c2cn[nH]c2)C1
",1.7059,0.817109215512,3.4915261752278686
"N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1
",3.40058,0.892266817975,2.859427384019078
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
",1.7033,0.7760365716850001,3.0927999718164445
"CCc1cccc(NC(=O)C[S@](=O)Cc2ccc(F)c(F)c2)c1
",3.4146,0.860082808107,2.637775536200884
"C[C@@H]1CCC[C@@H]([NH+]2CCC(NCCNC(=O)c3c(F)cccc3F)CC2)C1
",1.9102,0.664468329656,4.17407647037094
"CN(CCOc1ccccc1F)C(=O)c1ccccc1
",2.9767,0.8295986219920001,1.6641967670513582
"O=C(Cn1ccccc1=O)Nc1ccccc1OC1CCCC1
",2.8084,0.917322188584,2.029956305694844
"O=C1CCC2(CC[NH2+]CC2)CN1CCc1nc2cc(Cl)ccc2[nH]1
",1.7248,0.894436106712,3.9617563144698167
"Cc1cc(C)cc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)c1
",3.95664,0.526216299895,2.088759248654874
"COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)[o+]2)cc1
",6.4785,0.225553681331,2.3346412951475983
"Cc1ccc(C(=O)NCCNC(=O)c2ccc(Cl)s2)cc1F
",3.00882,0.81329932589,1.9908116295701124
"CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CC
",4.1141,0.798938191,2.8752675842595146
"Nc1c([N+](=O)[O-])cnn1-c1ccccc1
",1.3627,0.596978306945,2.0740792726500707
"Cc1cnc([C@H](NC(=O)N(C)Cc2ccccc2F)C2CC2)s1
",3.88332,0.8729494074799999,3.0138370746624243
"O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2
",1.3426,0.795495744787,2.946940431027853
"C[C@@H](C(=O)N1CCCC1)N1CCN(CCC#N)CC1
",0.52858,0.7576853265379999,2.5987238093156697
"C[C@@H]1CN(C(=O)C2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)C[C@@H](C)O1
",1.0229,0.794464475157,4.129508038802508
"Cc1cc(C)n(-c2cncc(NCc3ccnc(OCC(F)F)c3)n2)n1
",2.93014,0.6918194715549999,2.82271181794599
"CN(C(=O)Nc1ccc(F)cc1F)[C@H](c1cccc(F)c1)c1ccccn1
",4.7522,0.687444656179,2.735794214943615
"COc1ccc(C[NH+]2CCN(C)C(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)cc1
",2.4730000000000003,0.671150054956,3.876805440906546
"O=C(COc1ccc2oc3c(c2c1)CCCC3)OCc1nc2ccccc2o1
",4.575,0.453307188885,2.4554029107423663
"CCN(CCS(C)(=O)=O)Cc1nc(-c2cc(Cl)ccc2Cl)cs1
",3.9834,0.6891446913770001,2.473076036710099
"COc1ccc(C[C@H](C)CNC(=O)C2CC[NH+](C(C)C)CC2)cc1
",1.6933,0.803809244294,3.605431626918561
"Cc1noc(CNC(=O)[C@H]2C[C@H]2c2cccc(F)c2)n1
",1.93702,0.930806434038,2.9981913788494317
"C[C@H](Oc1ccccc1NC(=O)c1ccncc1F)c1ccccc1
",4.613,0.7071685213529999,2.3983889224806165
"CNC(=O)c1cc(C)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
",2.82354,0.661169441103,1.9197608513272968
"CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](C[C@H]1C=NN=C1c1ccc(F)cc1)CC2
",1.7846,0.6701447913,4.560137312754669
"CCc1ccc(NC(=O)[C@@H](C)[S@](=O)c2nncn2C(C)C)cc1
",2.5562,0.878783614135,3.423138433354904
"CCCCN(CCCC)C(=O)c1ccccn1
",3.124,0.716366657428,1.9298136972251712
"S=c1sc(N2CCOCC2)nn1CN1CCC[C@H]1c1ccccc1
",3.3052900000000003,0.766013528495,2.9823070558411224
"Cc1cc(O[C@H](C)C(=O)N2CCC(c3n[nH]c4nccnc34)CC2)cc(C)c1Cl
",3.79664,0.6815668938989999,3.2840610506019354
"O=c1nc(/C=C/c2ccc(-c3cccc(F)c3)o2)cc(C(F)(F)F)[nH]1
",4.3582,0.684247838921,2.7195042032096097
"CC[C@H]1C(=O)N[C@H](CC)C(=O)N1Cc1sccc1C
",2.07212,0.921643584398,3.3978260062724512
"CCNC(=S)N1CCC[C@H](C(N)=O)C1
",0.0781,0.657896897691,2.7100362881904445
"C[C@H]1SCCN(Cc2cnc(C3CC3)s2)[C@@H]1C
",3.3463,0.820673599824,3.7763258191447036
"O=C1CCCN1CC(=O)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
",1.4831,0.890458946312,2.7875072567392944
"CNS(=O)(=O)c1cccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)c1
",3.755,0.506902123785,2.125812388688205
"COc1cc(/C=N/NC(=O)c2cc(C)n[nH]2)ccc1OC(=O)c1cccc(Br)c1
",3.47232,0.249767418335,2.478835277994021
"CCCCn1c([O-])c(C2=[NH+]c3ccccc3S[C@H](c3ccc(C(C)C)cc3)[CH-]2)c([O-])nc1=[SH+]
",3.01768,0.252966036787,4.918085059245518
"Cc1ccc(/C=N/NC(=O)CSc2cc(C)nc3c(C)cccc23)cc1
",4.40246,0.397432544649,2.244820133954306
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCC2)cc1
",2.8458,0.868482901145,1.834713268914374
"O=C(Cc1cnc[nH]c1=O)N1CC[C@]2(CCCN(CCO)C2=O)C1
",-0.8542,0.7809090304109999,3.724357950353622
"C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2[C@H]1O
",1.426,0.600699947026,4.775932547380249
"Cc1ccc(C[NH2+]CCc2ccccn2)cc1C
",2.00454,0.8012771740539999,2.9847213431516786
"CCCCOCc1cnc(NN)s1
",1.7454,0.421124755452,2.6272093965784715
"CSCc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",3.6917,0.894447176057,2.962403192036243
"CCCNC(=O)CN1CCO[C@H]2CCCC[C@@H]21
",1.156,0.8115361644769999,2.955883452582695
"CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cc2C[C@H]1C
",4.1611,0.484400205032,2.999381599696582
"Cc1csc([C@H](NC(=O)[C@@H](C)c2ccc3ccccc3c2)C2CC2)n1
",4.97572,0.6755941108679999,3.1047370038166515
"C[C@H]1CCN(C(=O)CSCC(F)(F)F)c2ccccc2S1
",4.1994,0.793005296181,3.1059310414841548
"COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C[C@@H]1C
",-0.3221,0.689522882315,3.4364272347983587
"O=C(c1ccccc1)[C@@H]1N=NC[C@H]1c1ccc(O)cc1
",3.1931,0.8542452647419999,3.2535271878680003
"COc1cc(Br)c(O[C@H](C)C(N)=[NH2+])cc1Br
",1.1038,0.637690623453,3.4613570407731853
"COCCNC(=O)Nc1ccc2nc(SC)sc2c1
",2.7861,0.653838776249,2.1654104819860542
"C[C@H]([NH2+][C@H]1CCOC1)c1cccc(S(=O)(=O)NC2CCCCCC2)c1
",2.101,0.759600343096,3.801332588865407
"CC[NH+](CC)CCNC(=O)N[C@H]1CCCC[C@@H]1C
",0.789,0.656893832579,4.1494263940652925
"CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)cc1
",4.5628400000000005,0.480453523186,2.4092657078076325
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",0.8271,0.832589245889,2.7183489388098003
"CC1=C[C@@H]([C@@H]2NN[C@H](S)N2/N=C/c2ccccc2F)N=N1
",1.8471,0.593604906252,4.83611514688627
"CC(C)c1cccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)c1
",2.6688,0.8994032845059999,2.7517082298130666
"CN(Cc1ccccc1F)C(=O)Nc1c[nH]nc1-c1ccccn1
",3.2747,0.759984307251,2.574532469541857
"CCn1ccc2ccc(C[NH+]3CCC4(CC3)C[C@H](C(=O)[O-])N(C(C)=O)C4)cc21
",0.197,0.8404930316920001,4.96225575076623
"COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCC(CC(=O)NCc3ccco3)CC1)C=2
",-0.9038,0.694712228012,3.6658586517812433
"COC[C@@H](O)C[NH+](C)Cc1nccs1
",-0.8349,0.684073961138,4.743508831872027
"C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)C1=O
",4.0747,0.506019121747,2.9502283644779173
"NC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])c1ccccc1
",-2.377,0.4867719622510001,3.233693942951996
"O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccccc1
",3.7391,0.908695355129,2.865137402183212
"CCN1C[C@H](C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)CC1=O
",2.6914,0.475937444136,2.435484534614961
"Cn1cnc(CNC(=O)N2CCN(CC[NH+](C)Cc3ccccc3)CC2)n1
",-0.6428,0.707176046661,3.7315704528757236
"CCc1nnc(N/N=C\c2ccc3c(c2)OCO3)n1N
",0.7290000000000001,0.492412119546,2.623421365683216
"Cc1ccsc1CN1CCN(C(=O)C(=O)N2CCCC2)CC1
",1.32312,0.780523880767,2.308822258285657
"CC(C)CCO[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(C(N)=O)c(F)c1
",3.42,0.6768878666689999,3.0505012267678087
"S=c1oc(-c2ccc(Br)cc2)nn1C[NH+]1CCOCC1
",1.50769,0.854411006615,3.7739675195293683
"[NH3+]CCCc1nc([C@H]2CSCCO2)no1
",0.0486,0.812565311211,4.353527098814183
"O=C([O-])Cn1cc(/C=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21
",0.6937,0.7522269234990001,2.8552621048482774
"CC(C)C[NH+]1CCCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
",2.0007,0.796202401287,4.299696881004674
"CC(C)C(=O)N1C[C@H]2NC(=O)c3ccccc3C(=O)[C@@]2(C)C1
",1.4858,0.862518012773,3.4171243252601355
"CSc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1
",4.5127,0.327902356953,2.4295139104664027
"O=C(NCCN1CCOCC1)NC1(c2ccccc2F)CC1
",1.4462,0.87424100509,2.3283805000439006
"COC(=O)c1cc(N[C@H](C)Cn2cncn2)ccc1[N+](=O)[O-]
",1.4735,0.493068412431,2.863821383969924
"Cc1ccc(-c2cnc(C3CC3)o2)cc1S(=O)(=O)NCc1ccco1
",3.59892,0.7092961400560001,2.4711855807053524
"C#CCN(C(=O)c1cnn(-c2ccc([O-])nn2)c1C)C1CCCCC1
",1.45242,0.795554994976,3.1669314095244223
"COc1ccc2nc(-c3nn4c(-c5cc(F)ccc5F)nnc4s3)ccc2c1
",4.3548,0.435207697196,2.472010963466081
"C[C@H]1CN(Cc2ccsc2)[C@H](C)CO1
",2.3573,0.7450031977380001,3.2269865537655167
"Cc1ccccc1-n1cnnc1S(=O)(=O)[C@H](C)C(=O)NC(C)(C)C
",1.65262,0.912316103469,3.081843807601686
"Cc1cc(N(C)C)ccc1NC(=O)C(=O)NC[C@@H](C(C)C)[NH+]1CCC(C)CC1
",1.45512,0.652009523323,3.9009154738816165
"CCOc1ccc2ccccc2c1C(=O)Nc1cccc(F)c1
",4.6299,0.7290279107240001,1.7600404722745324
"CC1CCC(NS(=O)(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)CC1
",3.4589,0.527914906602,2.3081349059090126
"CC[NH2+]CCSc1cccc2nccn12
",1.0097,0.6134311501349999,3.8029404614612585
"C[NH+](CC(=O)Nc1ccc(F)cc1Cl)[C@H](CCO)c1ccccc1
",2.056,0.718136401586,3.6747701555306764
"O=C(CCNc1ccccc1[N+](=O)[O-])OC1CCC1
",2.4925,0.484178203316,2.064729930462109
"O=C(CCC[NH2+][C@H]1CCCc2[nH]c(=O)ccc21)N1CCc2ccccc2C1
",1.6808,0.797154688688,3.6880107270124913
"CCOCc1ccccc1CNC1=NS(=O)(=O)c2ccccc21
",2.4618,0.913765135815,2.334525786959848
"Cc1c(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)oc2ccc(Cl)cc12
",3.73892,0.738746220528,3.0952177971559687
"C[C@H]1CN(c2ccccc2CNCC[NH+]2CCC[C@@H](C)C2)C[C@@H](C)O1
",1.7046,0.774611121305,4.488752011411129
"CCOC(=O)c1cc(C(=O)Nc2ccc(C)c(Cl)c2)c(=O)[nH]c1C
",3.0741400000000003,0.820990442192,2.100508543634989
"CCCN[C@@]1(C#N)CCC[C@H](n2nc(C)nc2C)C1
",2.27202,0.904376860961,3.7827875168228595
"C=CC[C@H]([NH2+]CC)[C@@]1(N(C)C)CCC[C@H](C)C1
",2.0249,0.706523844652,4.985614864147502
"CCc1ccc(C(C)(C)NC(=O)CCn2cc(C)cn2)cc1
",3.19552,0.8769458043330001,2.3093094858122303
"COCCc1ccc(OS(=O)(=O)c2ccccc2Br)cc1
",3.4057,0.716068443788,1.9959025513317796
"Cc1cc(C)c(C(=O)NCc2cccc3ccccc23)c(=O)[nH]1
",3.07494,0.7715300385580001,2.0441395362874424
"C=CCN(CC(=O)[O-])C(=O)NC(C)(C)CC
",0.1225,0.672405388024,3.22607417891306
"COCc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1
",3.3122199999999995,0.842100451853,2.4813221905562504
"CCCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
",2.657,0.791884170889,1.89501549412768
"O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc([N+](=O)[O-])cc1
",3.8788,0.518570799423,1.99133107007483
"O=S(=O)(CC1CCC1)N1CCN(S(=O)(=O)CC2CCC2)CC1
",0.8638,0.7231840950139999,2.485167961747216
"COc1cc([C@H](O)CO)ccc1O
",0.4265,0.650155471513,2.4414307330160963
"Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
",4.77842,0.739891464798,3.085643004245989
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)c1cscn1
",2.2079,0.859765158133,2.8447391294219315
"O=C(CCCC1=CN=C2C=CC=C[C@H]12)N1CCN(C(=O)[C@@H]2C=CC=C3N=CC=C32)CC1
",2.9889,0.6872049183230001,4.541224764659715
"N#C[C@@H]1C(SCC(=O)Nc2ccc(Cl)cc2)=NC(=O)C[C@@H]1c1cccs1
",4.32558,0.789000442145,3.3586959253125066
"Cc1nn(C)c2ncc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)cc12
",4.80572,0.451934916528,2.321246789653092
"CN(CC1CC1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O
",1.9234,0.736595372914,2.876532931598266
"C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1)c1nc(-c2ccccc2)cs1
",3.9021,0.601024793371,3.0695911073888578
"CCCSc1nnc(NC(=O)c2ccc(C(C)C)cc2)s1
",4.4159,0.6049794957469999,2.0249395787111784
"C[NH+](C)CCNc1c(C#N)c2c(c3nncn13)CN(Cc1ccccc1)CC2
",0.71568,0.6745632819499999,3.543021219876339
"COC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(OC)cc3)C2=O)C1
",0.6134,0.453428896844,3.75853898336653
"COc1cccc(C(=O)N(C)CCCN2CC[NH+](C)CC2)c1OC
",-0.0038,0.7831572200229999,3.1996171897535084
"Cc1ncc([C@@H](C)NCCc2ccccc2F)s1
",3.48392,0.8742180786849999,2.712036143970096
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCO1
",2.0207200000000003,0.660097680753,2.4444646507574266
"CC[C@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@@H](C)C3
",3.6095,0.586186547958,3.1432031498447315
"CC(C)(Cc1cccc(Cl)c1)C(=O)Nc1cn[nH]c1
",3.2705,0.886036478002,2.461111352813342
"Cc1cc(Br)c(O)c(C(=O)N2CC[NH+](C)C[C@H]2C(C)C)c1
",1.45822,0.8513264017219999,4.318924973120933
"N#CCSc1cccc(C(=O)Nc2cccc3c2OCCO3)c1
",3.3257800000000004,0.8569992654299999,2.366496374581182
"Cc1ccc(NC(=O)COC(=O)c2cnc3c(C)cccn3c2=O)cc1
",2.10684,0.7301515272139999,2.0729702692318384
"CN(C)c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1
",3.2189,0.749139137547,2.1577884599499075
"O=C(c1cn2cccnc2n1)N1CCC[C@@H]2CCCC[C@H]21
",2.5241,0.8070253206870001,3.2006621319298665
"CN1N=C[C@@H](Br)[C@@H]1C(=O)N/N=C/[C@@H]1C=NN=C1c1ccccc1
",1.2566,0.494140454418,4.670016544183179
"O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1)N[C@@H](CO)Cc1ccccc1
",2.8215,0.7242622755179999,2.7925370729216548
"C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CCC(=O)[C@H]2C/C=C1/C(=O)OC[C@H]1O
",0.9755,0.523976373967,4.676171825517648
"Cc1ccccc1NCC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
",1.46582,0.855752776542,2.0350592629324944
"O=[N+]([O-])c1c(NCc2cccc(F)c2)nc2ccccn12
",2.9937,0.584782445404,2.2952305435090916
"CC[C@@H](NC(=O)c1cc(Br)ccc1Cl)C(=O)OC
",2.7839,0.856361885923,2.36209734306512
"COc1cccc2ccc(C[NH+]3CCC(CO)(Cc4ccccc4)CC3)nc12
",2.6435,0.691881180083,3.2952073570454017
"Cc1c(NC(=O)Nc2ccc3c(c2)COC3)cnn1CCC(C)C
",3.91182,0.8450974324480001,2.5184947949402443
"C[NH+](C)C[C@@](C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1
",-0.5113,0.513719712579,4.122974574662424
"C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccc2c(c1)OCCO2
",4.1793,0.5825289160670001,2.530279882262448
"CCNS(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1
",2.77692,0.720865152316,2.4143294744837043
"Cc1ccc(C(=O)[O-])cc1/N=C1\NCCS1
",0.68242,0.832960727879,3.7295915522714083
"C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)CS2
",2.8080000000000003,0.7432736220939999,3.2799517671739125
"COc1ccc2c(=O)ccn(CCC(N)=O)c2c1
",0.8855,0.883304820658,2.1345461952226845
"CCOc1cccc([C@@H](C)Nc2ccc(C(=O)NC)n[nH+]2)c1
",1.8271,0.858852962175,3.5619202246321704
"CCS[C@H]1CCCC[C@H]1NC(=O)NCc1[nH+]ccn1CC(C)C
",2.8217,0.796945654569,4.404831687792775
"CC(C)[NH+]1CCc2nc3cc([C@H]4CCCN(S(=O)(=O)C(C)C)C4)nn3c([O-])c2C1
",0.0699,0.774556905343,4.8190510819022965
"C[C@@H](NC(=O)CO/N=C(\N)c1ccccc1Cl)c1ccccc1
",2.8543,0.481648392404,2.468120477029288
"CC[NH2+]C[C@H](C)c1c(C)nn(-c2cc(C)nc(C)n2)c1C
",1.58278,0.916645207008,3.9837766508656984
"O[C@@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2
",2.0057,0.862798295298,3.832006422102397
"Cc1nc2cccnc2n1C1CCN(C(=O)NC2CCCC2)CC1
",3.02882,0.91184789611,2.3436690677262835
"O=C(Nc1ccc(-n2cncn2)c(Cl)c1)C(=O)N[C@@H]1CC=CCC1
",2.0841,0.660918387205,3.0143238347755967
"Cc1nnnn1-c1cccc(NC(=O)C(=O)N[C@H](C)CC[NH+](C)C)c1
",-1.05148,0.608660333266,3.608326882346837
"Cc1ccc(S(=O)(=O)C(NC(=O)N2CCOCC2)=C(Cl)Cl)cc1
",2.41472,0.8754692432,2.7052474652815253
"Nc1ccsc1C(=O)N1CCC[NH+](Cc2ccccc2F)CC1
",1.4004,0.90081708567,3.877490396340745
"Cc1cc(C(=O)Nc2ccn(CCc3ccccn3)n2)n(C)n1
",1.81502,0.7848569398819999,2.4138957170297783
"COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)c1
",3.7843,0.662872309399,2.35350327115839
"O=C(Nc1cc(Cl)nc(Cl)c1)N1CCOCC1
",2.2525,0.8020911412430001,2.240261774148248
"C=CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c1=O
",2.54622,0.456763686239,2.3238768912460457
"O=C(C[NH+]1CCC(NC(=O)c2cc3ccccc3[nH]c2=O)CC1)Nc1ccccc1
",0.9439,0.51638473703,3.0586575871148485
"O=S(=O)(c1cccnc1)N1CCC[C@H]1C1CCCCC1
",2.815,0.855393882439,2.6232528185654385
"O=C(CNC(=O)c1ccc(F)cc1F)Nc1ccc2c(c1)CCC(=O)N2
",2.218,0.784352192651,2.120870374605916
"C[C@@H]1CCCC[C@H]1[NH+](C)[C@@H]1CC[C@](NC2CC2)(C(N)=O)C1
",0.6084,0.708603942392,5.048974529451431
"CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C(CC[C@@H](C)CC(=O)[O-])=C(C)[C@H]1O
",2.998,0.560353012708,4.715783922824258
"CCC(CC)c1nnc(NC(=O)N(CC)C[C@@H]2CCOC2)s1
",3.332,0.819159088169,3.1657571973368848
"CO[C@@H]1CCCC[C@@H]1NC(=O)c1cc(F)ccc1O
",2.2187,0.884841683842,2.779659795487591
"O=C([C@H](O)c1ccccc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
",2.4441,0.918671046825,3.1202838178609262
"CC(C)[C@H](C)[C@H](O)Cc1nc2ccccc2s1
",3.4918,0.87938093794,3.020497975445851
"O=C(Nc1ccnc(-c2ccccc2)n1)c1cc(F)c(F)cc1F
",3.8132,0.720654632368,2.0467909487863984
"O=C(CCc1cccc(F)c1)Nc1cccc(C2SCCS2)c1
",4.8756,0.799789634271,2.2320522873251547
"CCOC(=O)c1c(N)n(C(=O)c2ccccc2)[n+]2c(-c3ccccc3)csc12
",3.4027,0.417942507936,2.8760327369703558
"CCC[NH2+][C@@H](c1ccccc1Cl)[C@H]1CN(CC)CCO1
",2.0752,0.8746605342139999,4.018847249294776
"CC(C)n1c([C@H]2CCCN(C(=O)c3ccco3)C2)nn(C)c1=O
",1.7755,0.8706991557700001,3.0969962092778074
"CCn1cc(C[NH+]2CCC[C@@H](COc3cccc(C)c3)C2)cn1
",2.0853200000000003,0.888838153669,4.099543485019657
"O=C(Cc1cccs1)Nc1ccccc1C(=O)NCc1ccccc1
",3.8593,0.6865368709659999,1.7501182540902374
"Fc1ccc(N2CCCCCCC2)c(C[NH2+]C2CC2)c1
",2.822,0.89083810998,2.9777659280174333
"O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)Nc1cccc(O)c1
",1.6869,0.643798278214,2.5137364443168906
"CC(C)[C@H](C)NC(=O)C[NH+]1CCC(COc2ccccn2)CC1
",0.916,0.797071270824,4.005350299514494
"COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
",1.49814,0.547061857816,4.279668701964585
"CC[NH2+][C@H]1[C@H](N(C)Cc2cnn(C)c2)CCCC1(C)C
",1.3825,0.893533784603,4.321287882345935
"Cc1ccc(NCCNc2ccc(C)cc2C)cc1
",4.13586,0.753724179072,1.689689969165542
"O=C([O-])c1ccc(S[C@H]2CCO[C@@]3(CCSC3)C2)cc1
",2.1969,0.8590122646230001,4.642712752156059
"Cc1ccc(C(=O)NCCNC(=O)N(C[C@H]2C[C@H]2C)C(C)C)cc1
",2.80082,0.750077998086,2.8785725294598468
"COC(=O)c1cc(N2C(=O)c3cccnc3C2=O)ccc1C
",1.97722,0.6286594282760001,2.1377374807680933
"C[C@]1(C(=O)NCC[C@H](O)c2ccccc2)Cc2ccccc2C(=O)O1
",2.3981,0.8206776707760001,3.000243396016001
"CCCCCC(=O)N1CSC[C@H]1C(=O)[O-]
",0.2181,0.649449439022,3.364768647509392
"COc1cccc2c1OC[C@@H](Nc1cc(C)nc3ncnn13)C2
",1.85692,0.800859165133,3.138667642974708
"C#CCOc1ccc(NC(=O)N(C)[C@@H](C)CCSC)cc1
",3.3039,0.7721761353640001,2.903660219202987
"CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(N(C)C)cc1)N2
",4.7558,0.601330663791,3.315673961818597
"CCc1ccccc1N/C(=N\c1ccc(C(C)=O)cc1)n1sc(C)cc1=N
",4.75039,0.37337562167,2.8874500509068484
"C=CCOc1cc(C)nc(-c2ccccc2O)n1
",2.72242,0.8333589058140001,2.3663240232769827
"C=CCOc1nc(N)nc(N)n1
",-0.3992,0.616070896022,2.736036666302942
"COc1ccc(NC(=O)[C@H]2N=NC3=C2CCc2ccccc23)cc1OC
",3.8342,0.8830434645799999,3.0379251757676347
"Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(C)c3C)CC2)no1
",2.62036,0.797807103951,2.3042492194435766
"C[C@H]1OCCN(CC(C)(C)CCC#N)[C@@H]1C
",2.42558,0.7355041628,3.9211517868921937
"C[C@@H](Cc1cccs1)[NH+](C)CCC[C@@H]1CCCC[NH2+]1
",1.0899,0.7569345382639999,5.510133407041557
"O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccnc1
",3.9713,0.617303925597,3.0589734876197143
"C[C@@H](NCCn1cnnc1C1CC1)c1ccccc1C(F)(F)F
",3.5251,0.86339682441,2.9916897188931935
"O=C(c1ccncc1)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",3.0285,0.8654044046580001,2.448499024264517
"CCC[C@H]1[C@@H](C)CCCN1C(=O)c1ccc(S(C)(=O)=O)cc1
",3.1309,0.84381245781,2.9058827867985983
"O=C(NCCOCC(F)(F)F)C(=O)Nc1c(F)cc(F)cc1F
",1.7375,0.489465018445,2.4044282975639977
"COc1ccc(CN2C[NH+]=C(c3ccccc3)N(c3cccc(Cl)c3)C2)cc1
",3.1132,0.713825746742,2.7494899086401485
"O[C@H]([C@@H]1CCCc2cccnc21)C(F)(F)F
",2.4247,0.8047215208600002,3.433417065799333
"CC(C)NC(=O)C(=O)N1CCN(C2C[C@@H](C)O[C@H](C)C2)CC1
",0.6112,0.773373977457,3.271804325260136
"COc1ccc(CNS(=O)(=O)c2cc3c(=O)n(C)nc(C)n3c2)cc1
",0.82852,0.736930524753,2.4669147813271444
"CC(=O)N1CCN(C(=O)CC[NH2+][C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)CC1
",0.8454,0.840265162137,4.936169074741275
"CSc1nsc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)n1
",2.7897,0.806934113114,3.0976582285085765
"Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1
",3.1931,0.708412981844,1.8938728077362088
"C[C@@](N)(c1cc(F)cc(F)c1)c1ccccc1C(F)(F)F
",4.2058,0.7936210110690001,2.8783708671757036
"C[C@@H](CC(=O)N(C)C)[NH2+]Cc1ccnc(O[C@@H]2CCOC2)c1
",0.1795,0.7998800465279999,4.195983804168324
"Cc1cc(C)n(-c2ccc(NC(=O)C3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)n1
",3.43594,0.6345759908649999,3.14364216514086
"Cc1noc(-c2cccnc2N2CC[C@@H](NC(=O)COc3ccc(F)cc3)C2)n1
",2.35302,0.683033837226,2.7979174429900344
"CCN1C[C@H](C2CCCCC2)[NH2+]Cc2ccccc21
",2.5388,0.86346794251,3.65900338807025
"Cc1ccc(F)c(CN2CC[C@@H]3[C@H](CCC[NH+]3C)C2)c1
",1.63312,0.870627590387,4.252621532371855
"Cc1csc(NC(=O)CN(C)[C@H]2CCCN(c3ccccc3)C2)n1
",2.9908200000000003,0.8965975170909999,2.621052931765565
"O=C(Nc1ccc(/N=N/c2ccccc2)cc1)C(F)(F)C(F)(F)F
",5.2381,0.577151243612,2.3825782585354744
"CC(C)CNC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21
",2.7403,0.763831260179,2.8220348472853054
"CCOc1ccccc1NC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1
",1.705,0.797785426514,2.2785130653472354
"Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[NH+](Cc2cccc(C)n2)CC3)c1
",2.75676,0.564194612412,4.1791408104963965
"CC1(C[NH2+]C/C=C/c2ccc(C#N)cc2)COC1
",1.17138,0.799104944175,3.5780443852679333
"Cc1ncc([C@@H](C)N[C@H]2CC[NH+](CC3CC3)C2)s1
",1.16932,0.8481220438789999,5.047150074617962
"C[C@H]1CN(Cc2ccc3c(c2)CN(C(=O)c2cccc(N4CCNC4=O)c2)CCO3)C[C@@H](C)O1
",2.8602,0.747753677883,3.3100444309830506
"CCCOc1cccc(C[NH+]2CCC(C[NH3+])CC2)c1
",0.5122,0.787744001057,4.071903209258784
"CCN(Cc1ccccc1[N+](=O)[O-])[C@H](C)c1cccc(O)c1
",3.8835,0.627978323494,2.612981283087201
"C[C@H](CSCc1ccc(C(=O)[O-])cc1)C(=O)[O-]
",-0.3307,0.716911455335,3.5567646360375065
"C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(N(C)C)cc2)[C@@H]1C
",2.8503,0.836390062527,2.9476242605140506
"Cc1cc(C[NH2+]Cc2ncn(C)n2)ccc1Oc1cccnc1
",1.5744200000000002,0.75698830764,3.314798785602997
"O=C([O-])c1cc(-c2ccc[nH]c2=O)ccc1Cl
",1.0588,0.8753585426389999,2.6331886767669057
"Cn1cnn(-c2ccc(NC(=O)CC3CCOCC3)cc2)c1=O
",1.3262,0.933003725278,2.447048863882925
"COCc1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
",3.2005,0.784435730553,3.4210076493135335
"CC(=O)Nc1cc(C(=O)N(C)Cc2nccs2)ccc1F
",2.5128,0.942519579769,2.191167227859225
"CSCC(=O)NCCn1c(C(C)C)n[nH]c1=S
",1.54329,0.779733325195,2.6894963477268434
"N#C[C@@H](C(=O)C(=O)Nc1nccs1)c1ccc(Cl)cc1
",2.61148,0.877556423775,2.8700911190580487
"CC[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)N(Cc2nc(C)cs2)C1=O
",2.10322,0.90945909125,3.693804418141332
"CC[NH+]1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
",0.4587,0.6425844843649999,3.5660695798380693
"C[C@H]1CN(C(C)(C)CNC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)C[C@@H](C)O1
",2.9332,0.88156652847,3.5505073625816994
"CSc1ccc([C@H](O)[C@H](C[NH3+])c2ccccc2Cl)cc1
",3.1210000000000004,0.822896650695,3.4074581370911914
"Clc1cc(Cl)cc(Nc2ncn[nH]2)c1
",2.8551,0.8256893322840001,2.4173898164613696
"Cc1ccc(/C=C2\Oc3c(ccc4c3CN(C(C)C)CO4)C2=O)cc1
",4.17152,0.7421223146870001,2.6625764799469565
"C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCCC1
",2.1825,0.8967717711509999,2.4348916852108453
"CS[C@H]1CC[C@H](NC(=O)N2CC[C@H](CSc3ccccc3)C2)C1
",4.0943,0.7814183722920001,3.4735773729066954
"c1csc(-c2nc(CN3CC[NH+](CC4CC4)CC3)co2)c1
",1.5136,0.917749767172,3.7361505683229885
"CCc1cc(N2CCN(CCC(=O)OC)C[C@@H]2C)nc(-c2ccccn2)n1
",2.1746,0.725089194239,2.968304357432705
"Cc1nn(CCO)c(C)c1CN(C)[C@H](C)Cc1ccsc1
",2.61674,0.8521447216779999,3.072194171457628
"CC(C)(CNC(=O)N1CCN(C[C@@H]2CCCO2)CC1)c1ccc(Cl)cc1
",3.1238,0.843187898308,2.717157716308176
"CC(C)(C)NC(=[NH2+])NCCC(=O)NC1CC1
",-1.2521,0.377580832725,2.9732418819417368
"CO[C@H](C(=O)Nc1ccn(CCc2ccncc2)n1)c1ccccc1
",2.847,0.7150184585639999,2.6753749604152848
"CC(C)C[C@H](CO)Nc1ncc(Br)cn1
",2.0580000000000003,0.866371330527,2.9415356268714934
"C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
",4.1392,0.664438806342,2.5856623336337194
"CCc1noc(CC)c1CC(=O)N1CCC[C@@H](COc2ccccc2)C1
",3.6595,0.739352628681,2.9119620988445583
"Cc1ccc(/C=C/CC(=O)NCc2cccc(CN3CCOCC3)c2)cc1
",3.54692,0.797543610749,2.144722456482617
"Cc1nc(NC[C@H]2CCCO2)nc(C)c1CC(C)C
",2.8828400000000003,0.8800385168970001,2.8518782844003336
"Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2F)cccc1C(N)=O
",2.39352,0.665238925804,1.931060368507332
"Cc1nnnn1-c1cccc(N[C@H]2CSCC(C)(C)C2)c1
",2.91432,0.936505599061,3.3225528451976816
"COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2OC)cc1
",3.1598,0.67368536163,2.5346302315585785
"Cc1cccc(Oc2ccc(NC(=O)Cn3ccccc3=O)cc2)c1
",3.58772,0.756321695001,1.854058928484335
"COc1ccccc1SC[C@H](C)CS
",3.3532,0.599687801818,2.795274780871852
"CCOc1ccc([C@@H](CC[C@H]2CCCCO2)[NH2+]C)c(Br)c1
",3.4314,0.794708972627,3.8053330500440086
"Cc1nnc(NC(=O)CCCn2cnc3ccccc3c2=O)s1
",1.97532,0.7769378172229999,2.1506572554913177
"C[C@H](N1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1)C(F)(F)F
",3.0798,0.777677465509,2.875301120282815
"CN1CCN(C(=S)SCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
",2.102,0.7618559304070001,2.554927202561373
"Cc1cccc(C)c1CCNC(=O)N(C)C[C@H](C)O
",1.86814,0.8582168592280001,2.6839013357108445
"COc1ccccc1CNC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
",3.6607,0.722315661214,2.5690469490183343
"Cc1cc(C)c(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c(C)c1
",3.36886,0.8920199346080001,2.1646252614756083
"COc1ccccc1/C=C1\Oc2c(cc3c(c2C)OC[NH+](CCN2CCOCC2)C3)C1=O
",1.68682,0.7245769171170001,3.9968037711316717
"Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
",5.2423199999999985,0.5060514193110001,2.5202771270113207
"COc1ccccc1/C=C1\Oc2ccc(C(=O)NCc3ccc(C)cc3)cc2NC1=O
",4.3056199999999984,0.585155026843,2.2427740579671323
"NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2ccccc2C(=O)O1
",1.2069,0.8345607841699999,3.1068736799902616
"CN(Cc1ccccc1O)C(=O)CSCc1cccnc1
",2.679,0.88749887214,2.139009005047555
"CCn1ncc2c(C(=O)Nc3ncc(C)s3)cc(-c3cccs3)nc21
",4.19692,0.5620348843899999,2.503005082330489
"CN(C)c1ccc(NC(=O)N[C@@H](CO)Cc2ccccc2)c[nH+]1
",1.2918,0.7600582948540001,3.4910721930056177
"COCCn1cc(Nc2nn3c(C(F)(F)F)nnc3c(C)c2C)cn1
",2.3464400000000003,0.757320185871,2.9922097646047368
"CC(=O)Nc1cccc(NC(=O)[C@@H](C)NC(=O)c2ccc(Cl)cc2)c1
",3.0554,0.7574373368100001,2.1441803940525226
"O=C1C[C@H]([NH2+]Cc2cccc(O)c2)CN1Cc1ccc(F)cc1
",1.3958,0.885291976972,3.436563822914171
"C[C@H]([NH2+]Cc1cccc(OCC(F)F)n1)C1CC[NH+](C)CC1
",0.1021,0.769673434429,5.055924691133411
"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)C1=Cc3ccccc3CC1)CC2
",5.0299,0.506396739357,3.161568492245061
"O=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)Nc1ccc(Cl)cc1
",4.1721,0.605845355412,1.981878957836173
"CC(C)CC1(CNC(=O)[C@@H]2CCC(=O)N2)CCCC1
",1.9877,0.803416838313,3.1741462089286365
"CCOc1ccc(C(C)=O)c(C)c1
",2.59632,0.663068219133,1.643490739019814
"Cc1c(C)n(CCCO)c2nc[n+](Cc3ccco3)c(N)c12
",1.54654,0.7070663432080001,3.0543166574348963
"CC[NH+](CC)CCCNC(=O)c1ccc(Br)nc1
",0.8887,0.58865423615,3.4756265029149915
"CC(=O)N1CCN(c2ccccc2C[NH+](C)Cc2ccc(C)s2)CC1
",1.93992,0.889768729774,3.498927654874984
"C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cn3cccnc3n2)CC1
",0.8881,0.814450264664,2.9296864292070843
"CCc1ccc(Cl)c(CC)c1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
",3.8573,0.8518134573430001,3.3776258699654957
"Cc1cc([C@@H](Br)[C@H]2CCCO2)sc1Br
",4.4340199999999985,0.692752624818,3.9186579442980607
"Cc1[nH]nc(Cl)c1Br
",2.13402,0.677452710476,3.108189648996237
"O=C(NCc1cccnc1-n1cccn1)N[C@H]1c2ccccc2C[C@H]1O
",1.7248,0.6739231229029999,3.1671694453912904
"O=C(C[NH+]1CCC(CN2CCOCC2)CC1)NCC1CCCCC1
",0.31,0.74969018728,3.412405068345381
"COCc1cc(C(=O)Nc2cccc(-c3nc(C4CC4)n[nH]3)c2)ccc1F
",3.8869,0.671042529625,2.3689581296701903
"CCc1ccsc1-c1n[nH]c(N)c1-c1cccc(Br)c1
",4.7123,0.688155684036,2.7972761192780773
"Nc1ccc(Cc2n[nH]c(-c3cccc(Cl)c3)n2)cc1
",3.2981,0.712688255202,2.2171632754975388
"Cc1ccccc1-n1c(C)nnc1S[C@@H]1CCN(C)C1=O
",2.2069400000000003,0.874503174525,2.9165983210777338
"O=C(NC1CCCCC1)NC1C[C@@H]2CCC[C@H](C1)[NH2+]2
",1.2652,0.700435743396,4.994963635854196
"COC(=O)[C@@H](C)[C@@H](C)[NH2+]Cc1ccc(OC)nc1
",0.3512,0.7597204720890001,4.011420365807837
"COc1ccccc1[C@H](C)NC(=O)CSCc1ccccc1Br
",4.5683,0.71497766682,2.423838346851772
"C[C@@H](NC(=O)c1coc(CN2CCOCC2)c1)c1cnn(-c2ccccc2F)c1
",2.9276,0.6851850039049999,2.977080080352671
"COc1ccc2c(c1)[C@H]([NH2+]CCOCC(F)(F)F)CCC2
",2.2149,0.820183416127,3.771652297609677
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)Nc2ccc(OC(F)F)cc2)C1
",3.4893,0.797867938274,3.463109898756405
"COCC[NH+](C)Cn1nc(N2CCCC2)n(-c2cccc(Cl)c2)c1=S
",1.7754900000000002,0.7462156940160001,3.8331543070960006
"CC(C)(C(=O)[O-])n1nnnc1C(F)(F)C(F)F
",-0.485,0.7045476588089999,3.790410410105314
"O=C(CCCn1c2ccccc2c(=O)c2ccccc21)NCc1ccc(Cl)cc1
",4.9047,0.444317473404,1.9630286577849605
"C=CCSC1=NC(=O)C[C@H](c2ccc(C(C)C)cc2)[C@@H]1C#N
",4.28138,0.747731038515,3.604004236987752
"C[NH+](C)CCO/N=C(/C=C\c1ccc(O)cc1)c1ccccc1F
",2.1099,0.466080911964,3.3187739804606053
"C1C[NH2+][C@H]([C@H]2CCCC[C@H]2[NH2+]CCC[NH+]2CCCC2)C1
",-1.0968,0.545000415188,6.5574011679993855
"CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(Cl)c1
",4.4075,0.540264019796,2.9412493640809916
"CCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1C
",4.249219999999998,0.849788954714,1.6388128906041608
"Cc1ccc([C@H](C)[NH2+][C@H]2CCC[C@H](S(C)(=O)=O)C2)cc1F
",2.11432,0.928857711497,4.3185768877769615
"Cc1cc(N2CCC[C@@H](CC[NH3+])C2)ncc1[N+](=O)[O-]
",1.14662,0.661413876632,3.5045885891898845
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(Cl)c(C(N)=O)c1
",0.3492,0.763518579405,3.813905592071269
"Cc1ccc(NC(=O)NC[C@H]2CCC[NH+](CCN(C)C)C2)cc1
",0.97302,0.742337024051,3.9408364215205856
"CN1[C@H]2CC[C@@H]1C[NH+](Cc1ccc(Cl)c(N)c1)CC2
",1.1736,0.807790025738,5.309915284205844
"CC[C@H](C)N(C)C(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1
",4.0861,0.855282256326,2.9228095507243275
"CCOC(=O)c1ccccn1
",1.2583,0.604093032449,1.6296653487041777
"O=C(CCCn1ccnn1)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1
",1.0745,0.596543590414,3.0860773840190787
"O=C(Cc1ccc(Cl)c(Cl)c1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
",4.5277,0.624720996455,2.2749897078460126
"Cc1nn(-c2ccncn2)c(Cl)c1CCl
",2.36292,0.7608250699979999,2.671263888034685
"C[C@@H](NC(=O)CSc1nccn1C1CC1)c1ccc2c(c1)OCO2
",2.9162,0.808662728169,2.7939432327689087
"COc1ccc(C(=O)C[NH+]2[C@@H](C)CCC[C@H]2C)cc1
",1.7237,0.8441954541779999,4.111423445305179
"C[C@H]1CC[C@H](C)[NH+](CC(=O)N[C@@H]2CCCCNC2=O)C1
",-0.5254,0.677948829079,4.755691021175377
"CCC[C@H](CC)Nc1nc2ccc(Br)cn2n1
",3.4824,0.898134999295,3.1152504219906847
"C#Cc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
",3.13682,0.525875758822,1.996905689397689
"CC1(NC(=O)c2cccc[n+]2[O-])Cc2ccccc2C1
",1.6073,0.670050073706,2.8751206536910328
"C[C@H](NC(=O)Nc1ccc(N(C)C)cc1)c1cc2ccccc2o1
",4.3815,0.717087059649,2.458091757262318
"O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1nc(SCc3ccc(Cl)cc3)nc1N2
",5.154,0.301819361591,3.3258786929139568
"Cc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cccn3)cc2)cn1
",3.06672,0.796073155793,2.4801092774596256
"Cc1nc(C)n(-c2ccccc2NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)n1
",1.07124,0.7876722840710001,3.9492698965577127
"CC(C)C[NH+]1CC[C@@H](CNC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)C1
",1.3725,0.590121637959,4.439137645573888
"C[C@@H]([NH3+])c1cc(Br)ccc1OC[C@H]1COc2ccccc21
",3.307,0.904484704769,3.536175357736317
"CC(=O)N[C@H](CC(=O)N1CCC(C)CC1)c1ccc(Cl)cc1
",3.1658,0.912251292935,2.4346223927971633
"N#Cc1ccccc1CN1C(=O)NC2(CCCC2)C1=O
",1.92288,0.8384518648479999,2.711517651735898
"CC[C@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)Nc4cccc(C)c4)c(=O)n3c2c1
",2.86722,0.409736334238,3.0384280125504937
"[NH3+]C[C@H]1CCO[C@@H]1c1cccc2cccnc12
",1.5543,0.8569450474410001,3.7583178576062415
"CCn1ncc(Br)c1C(=O)N1CCC[C@H](C)C1
",2.5376,0.840115371155,2.824109750959588
"O=S(=O)(/N=C(\[O-])c1cn(Cc2ccccc2)nn1)c1ccc(F)cc1
",0.9613,0.5061480289320001,2.5987457107161878
"Cc1c(CO)[nH+]cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
",3.94312,0.522831657013,2.8925462150025787
"CCn1c(C2CCN(C(=O)c3ccc(-c4cc[nH]n4)cc3)CC2)nn(C)c1=O
",2.0116,0.7535946317059999,2.763103506201123
"O=C(CCn1cccc1)NCCc1ccccc1
",2.2371,0.8298676699940001,1.8710865435535984
"Cc1nc([C@H]2CCCCN2C(=O)Cc2ccccn2)ncc1C(=O)N1CCCCC1
",3.10242,0.7682650255210001,2.934903363604498
"CNC(=O)CC[NH+]1CCC(CC(=O)[O-])CC1
",-2.4426,0.580487393312,4.6466568669567225
"O=C(NCc1cccnc1-n1cncn1)[C@@H]1Cc2cc(Cl)ccc2O1
",1.9356,0.777467859083,2.902594138497477
"Cn1cc[nH+]c1CN[C@H]1c2ccccc2C[C@H]1O
",0.5871,0.8456168480060001,4.321831246136298
"C[C@H](NC(=O)N1CCC[C@H](CO)C1)c1ccc(-n2cncn2)cc1
",1.7422,0.901671889923,2.992661564705537
"Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(C(C)C)n1
",4.3315199999999985,0.878368090583,2.1450722056478484
"C[NH+](C)Cc1ccc(CNC(=O)NC[C@@](C)(O)c2ccsc2)cc1
",1.0995,0.613363681573,3.7199393192262535
"Cc1nnc(CNC(=O)CCn2ccc3cc(Cl)ccc32)s1
",3.16112,0.7684024959669999,2.378971708835108
"O=C(C[C@@H]1COCCN1C(=O)c1cn2cccnc2n1)Nc1cccnc1
",0.9941,0.7494231005449999,3.1115778156200857
"NC(=O)c1cc(NC(=O)c2ccc(-n3cnc4ccccc43)nc2)ccc1F
",2.9108,0.567475229947,2.170676775431893
"C[C@H](C(=O)[O-])S(=O)(=O)NC[C@@H]1CN(C)CCO1
",-2.6252,0.6152659626870001,3.894305242221628
"O=S(=O)(C/N=C(\N=C=S)c1ccccc1)c1ccccc1
",2.9674,0.490060397344,2.6299174665860154
"CCOc1ccc2[nH]c(=O)c(CNc3cccc(C)c3)cc2c1
",3.84732,0.7288000446389999,2.000132779966842
"CC(C)[NH2+]Cc1ccc(F)c([C@@H]2CCc3cccnc32)c1
",2.7706,0.914143100721,3.7683389990438365
"Cc1nn(C)c(C)c1CC(=O)NCC1(c2ccc(F)cc2F)CC1
",2.7056400000000003,0.910275042501,2.467599904581734
"O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(Cl)c1
",3.2315,0.738609317832,2.167193686857086
"CCn1cc[nH+]c1CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1
",0.6072,0.738087177116,3.770852582475888
"CC[NH+](C)C[C@H]1CCN(C(=O)c2cccc(NC(C)C)c2)C1
",1.5036,0.8436743078740001,3.7470758637216734
"CC(C)[C@H](C(=O)N=c1[nH]c2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
",2.2441,0.7008481227590001,3.215131664336329
"COc1cccc(CNC(=O)c2cc(NC(=O)Cc3ccccc3)n(C)n2)c1
",2.5399,0.660462303544,2.019663698508817
"COc1ccccc1OC(=O)c1cccnc1Cl
",2.9628,0.480616234441,1.7624661047249486
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(C(=O)NC)cc2)C1
",2.5949,0.7128621722840001,2.752644006834476
"CCCCCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
",3.8899,0.707080303488,3.8559573291291898
"O=C(/C=C/c1cccs1)Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12
",5.1086,0.40640055486,2.3919509581657667
"CSc1nc2ccccc2c(Nc2ccc(C(C)=O)cc2)c1C#N
",4.77458,0.525641679293,2.237698867338436
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2ccccc2F)CC1
",1.50954,0.699197413343,3.067972284380441
"CNC(=O)NCCS(=O)(=O)NCc1ccccc1
",0.035,0.701327835318,2.00121327214576
"COC(=O)Cn1c(C)c(CN2C[C@H]3CCC[NH+]3C[C@H]2C)c2ccccc21
",1.37412,0.8504476149179999,4.4592287705955185
"COc1cccc(-c2nc(C[S@](=O)Cc3ccc(C)cc3)cs2)c1
",4.57602,0.619697933812,2.7170549384545275
"CC(=O)NCC(=O)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)cc3)c2C1
",2.029,0.811054622528,2.4905731382838066
"O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
",4.8118,0.305214987738,2.464227130175823
"CN(C)c1cccc(C(=O)N2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c1
",4.1086,0.424213052464,2.150413260255185
"Cn1ccc(C(=O)Nc2nnc(-c3cccs3)o2)n1
",1.7839,0.792754755539,2.450818174293748
"COc1ccc(OC)c(C(=O)Nc2ccncc2)c1
",2.3511,0.9149497788200002,1.6790617640373355
"CC[NH2+][C@H](C)[C@H](C)[S@@](=O)c1cccc(F)c1
",1.2936,0.8413390130149999,4.561722059047514
"COc1ccc([C@H](NC(=O)NC(CO)CO)c2ccccc2)cc1
",1.4369999999999998,0.624469151396,2.452099223325666
"Cc1cc(CNC(=O)NC[C@@H]2CCCC[NH+]2Cc2ccccc2)no1
",1.41982,0.750467001823,4.064280033544014
"CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc(C4CC4)no3)nnc12
",3.5679,0.448979519586,3.1190656155820218
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccnnc2C)cc1
",1.64552,0.884257987373,3.0014173517418508
"C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)CCCC2
",3.25298,0.822736367541,2.5743065728570333
"C[C@H](N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccc(F)cc1OC(F)F
",2.1433,0.8435727529610001,4.306634114410088
"CCC[C@@H]1C(=O)NC(=O)CC12CCCCCC2
",2.7898,0.746012745148,3.68067656983312
"Cn1cnc(CCNCc2cccn2C)n1
",0.4859,0.759484965114,2.8181715522714086
"CCC(=O)N/N=C/c1ccccc1O
",1.2523,0.565531528034,2.0655054377631448
"O=C(CCc1ccc(Cl)cc1Cl)N1CCOC[C@@H]1C1CC1
",3.5634,0.8252594362289999,2.7709297421989856
"Cc1c(O)ccc2c(CN(C)CCc3cccs3)cc(=O)oc12
",3.54302,0.710327123363,2.467039417944248
"Cc1cccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1
",3.07392,0.504683613571,3.350112186162645
"C[C@H]1CN(C(=O)c2n[nH]c3ccccc23)[C@H](C)CN1C(=O)OC(C)(C)C
",3.0328,0.840374642413,3.169663036085252
"C#CC[C@@H](C)OC(=O)c1ccc(Br)s1
",3.0792,0.617015951162,3.2217901343442907
"CCOc1cc(-c2nc(Cc3ccc(F)cc3)no2)ccc1OC
",3.8738,0.66509338427,1.985099693622125
"COc1ccc(C)cc1N1C[C@@H](C(=O)N[C@H](C)CCc2ccccc2)CC1=O
",3.49402,0.781996457593,2.729914676319293
"CC[C@@H]1CCCC[C@H]1NC(=O)N[C@@H](c1nc(C2CC2)no1)C(C)C
",3.9121,0.798844399776,3.5455069136817787
"CCn1ccc([C@H](C)NC(=O)c2cc(-c3ccccc3)nc3ncnn23)n1
",2.4987,0.589099590677,3.000095896662705
"COc1nn(C)cc1C(=O)Nc1cc(C)nn1-c1nc2ccc(C)cc2s1
",3.09324,0.5787525966920001,2.5617757594088713
"O=C(NCc1cccs1)NC[C@@H]1CCN(c2ccc(F)cc2)C1
",3.2129,0.868909684156,2.5344132227680483
"CCCCN(CC)c1ccc(/C([O-])=N/S(C)(=O)=O)cc1
",1.3795,0.568794720734,2.8127491287247715
"CCOC(=O)/C=C/c1ccc(NCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",2.3106,0.63329416009,2.975285940513757
"C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
",-2.3512,0.369297680956,3.9473588038394087
"CCCc1cc(NC(=O)/C=C/c2ccc(F)cc2)n(C)n1
",3.1636,0.846549188074,2.2584021601974893
"Cc1nn(CCC(=O)NCC2CCC2)c2ccccc12
",2.65112,0.905174243691,2.0500429208975106
"O=[S@](CSc1nc(Br)ns1)c1nc(Br)ns1
",2.772,0.7025198612770001,4.853146930883076
"COc1ccccc1Nc1c(-c2ccc(SC)cc2)nc2cnccn12
",4.8704,0.491100058792,2.3346473032288437
"O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)n1ncnc1N2
",3.3189,0.853555551104,3.3117213952713684
"CCOC(=O)[C@@H](CC)n1cnc2sc3c(c2c1=O)CCC3
",2.4609,0.8136732356559999,2.9422911502824274
"SCCCCOC[C@@H]1CCCCO1
",2.2821,0.529380124817,2.8761578006852697
"COCc1ccc(CNC(=O)NC(C)(C)c2cccc(C)c2)cc1
",3.87592,0.81896238281,2.0639453183413394
"O=C1CC[C@@H](C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)CN1
",2.9376,0.879768812076,2.7824250763267706
"CCC(=O)Nc1ccc(Cl)c(NC(=O)c2nc(SC)n3ccccc23)c1
",4.3104,0.611964427456,2.3076398161233023
"CC(C)c1ccc(/C=C/C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1
",2.877,0.767266216636,3.140058506216721
"CCOc1ccc(CC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)cc1
",3.4114,0.859762592214,2.7165941273269443
"C[C@H](OC(=O)Cc1noc2ccccc12)c1ccccc1N(C)C
",3.7407,0.649924822258,2.8515689065835854
"C[C@H]1CC(CC[NH+]2CCC(C(=O)N3CCOCC3)CC2)C[C@H](C)C1
",1.6025,0.8529066949590001,4.348402701829284
"C[C@H]1CC[C@@]([NH3+])(Cc2nccs2)[C@H](C)C1
",2.1224,0.8258060363940001,4.523800799104172
"O[C@@H](COCc1cccs1)Cn1nnc(-c2ccccc2)n1
",1.9793,0.7251903147550001,2.7849379073960563
"N#C[C@@]1([C@@]2(O)CCS(=O)(=O)C2)CCc2ccccc2C1
",1.23488,0.854047286446,3.9408441261021783
"C#CCCCCCCC[NH+](C)C
",1.1047,0.434459647882,3.984351351617628
"O=C(/C=C/c1ccccc1)C1(O)CCCCC1
",2.9641,0.802710663906,2.3723177592345905
"CC(C)[NH+]1CCC(O)(c2cccc(F)c2)CC1
",1.1004,0.802583360003,3.7168475965705072
"CC[C@@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1ccc(N(C)C)cc1
",2.548,0.719912657615,3.4916600763267716
"CN1C(=O)C[C@@H](NC(=O)c2ccncc2)[C@@H]1c1ccc(F)cc1
",1.9225,0.947073637981,3.0411282558401123
"NC(=O)[C@H]1CCC[NH+](CCCNC(=O)Cc2ccc[nH]2)C1
",-1.1563,0.503345050369,4.506700742351701
"CC1=NC2=NC(NCc3ccccc3)=[NH+][C@H](c3cccnc3)N2C([O-])=C1
",-0.3456,0.8239134529979999,4.1367857992494175
"C[C@@H]1CCCC[C@H]1CNC(=O)C[C@@H]1CSCC[NH2+]1
",0.9978,0.8124180015520001,4.587235769014064
"C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",3.2076,0.80416404241,2.8529106362051064
"O[C@@]1([C@H]2CCOC3(CCOCC3)C2)CCc2ccccc21
",2.7962,0.858015917719,4.098805401360392
"CCn1nc(C)c(CN/C(NCc2ccsc2)=[NH+]\C)c1C
",0.5271399999999999,0.568803466125,3.3301249763643717
"C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(OC)cc1
",3.2171,0.445872108148,2.4294684399896056
"CCO[C@@H](C)C(=O)NC1CC[NH+](CC(N)=O)CC1
",-1.9398,0.5501819523979999,4.326850679014884
"Cc1cccc(C(=O)NCCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
",3.08056,0.858081199386,1.949556327525372
"CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",0.5011,0.5931651327040001,4.0281478626353024
"C(=C1CCCC1)c1ccccc1
",3.644,0.569582067001,1.938064638330914
"C[C@H](CC(=O)NNC(=O)NC[C@@H]1CCCO1)c1ccc(C(F)(F)F)cc1
",2.7084,0.6914287275059999,3.0658666113831927
"COc1cccc(-n2c(C)cc(/C=C3\C(=N)[N+]4=C(C)CSC4=NC3=O)c2C)c1
",3.57981,0.624291982797,3.1216590239526045
"Nc1c(Cl)cc(NC(=O)CNC(=O)Cc2ccccc2)cc1Cl
",2.873,0.7181673505149999,1.8936287152815259
"CC(C)[NH+]1CCC(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1
",2.347,0.906543671412,3.387524206704951
"CCCN1C(=O)c2ccccc2N[C@H]1c1cc(OC)c(OC)c(OC)c1
",3.6889,0.8318404450139999,2.6900229713419237
"OCCc1cscc1Br
",2.0454,0.7898898261589999,3.1038267764563265
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N[C@H]1CCN(c2ccccc2)C1=O
",3.51652,0.708098585048,2.5781150009875926
"CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccc(Br)cc1
",2.3731,0.8992670072390001,1.9617861305536284
"COc1cc([C@H](C)[NH2+][C@@H](C)c2cnc(C)s2)ccc1OC(C)C
",3.63292,0.8184623990530001,3.90728348829996
"COc1cc(C[NH+]2CCCN(Cc3cscn3)CC2)cc(Cl)c1OC
",2.1045,0.833416761125,3.9493312301729233
"O=S1(=O)CCC(C[NH2+][C@H]2CCc3ccccc3C2)CC1
",0.9321,0.914913097228,3.8300621023850665
"O=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1ccccc1
",4.1855,0.638404100619,1.838401722571373
"C/C(N)=C(\C#N)C(=O)CN1CCCCC1
",0.7976800000000001,0.557539549842,2.5461154827814028
"CC[C@@H](OC)C(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1
",1.9143,0.820786573088,3.1435888301406587
"CCC1CCC(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)CC1
",3.2181,0.671975489805,2.341163643309814
"CC(C)[C@H](C)NC(=O)CSc1nnc(C2CC2)n1C1CC1
",2.7432,0.782779507345,2.812270577991205
"C[C@@H]1C[C@@H](C)CC(n2nnc3ccccc32)([NH+]2CCC(C(N)=O)CC2)C1
",1.3204,0.880330989719,4.4838025781191595
"O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl
",2.1433,0.7993886447130001,3.3248887281659436
"CCN1C(=O)N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2cccnc2N1CC
",2.5893,0.8269025107179999,3.687822380613963
"C#CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1
",2.29792,0.817308983231,2.0919768599340736
"C[C@H](CS(C)(=O)=O)N(C)Cc1ccn(Cc2ccccc2)c1
",2.4013,0.786807953734,2.8755157093167085
"NC(=O)[C@@H](NC(=O)c1cnc(-c2ccccc2)s1)c1ccccc1
",2.7665,0.7462961902940001,2.49714992173212
"C[C@@](O)(CNC(=O)c1ccc(Br)o1)CSc1ccccc1
",3.3152,0.7526538512530001,2.9033998856148924
"Cc1csc(NC(=O)Cn2cnnn2)n1
",0.07672000000000001,0.8190797087899999,2.4084794515409467
"Cc1cc(C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c(C)o1
",2.5577400000000003,0.80195726888,2.9718973415419843
"COc1cc[nH]/c(=N\S(=O)(=O)c2ccc(F)cc2C(F)(F)F)c1
",2.4708,0.8641156501739999,2.9572501948100616
"C[C@@H](NC(=O)c1ccoc1)C(=O)N[C@H](C)c1noc(Cc2ccccc2)n1
",2.2491,0.663260813154,3.1510992475937183
"Cc1cccc(C)c1NC(=O)[C@H](C)[NH+]1CCC(OCc2ccc(F)cc2)CC1
",3.03364,0.7938383218549999,3.5561004889997427
"COCCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)cc1OC
",3.3068,0.757981152421,2.679179961630421
"CCC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",3.2881,0.7435467508720001,2.2497963774462337
"O=S(=O)(/N=C(\[O-])CCc1nc(-c2ccco2)no1)c1cccs1
",1.4714,0.490914031153,3.1101579547920157
"O=c1cc(CSc2nc3ccccc3[nH]2)[nH]c(=O)[nH]1
",1.2318,0.633524400224,2.440008104363679
"COc1ccc(C2=NN(C)C(=[NH2+])/C2=N/Nc2ccc(F)cc2)cc1
",1.1095,0.837488540353,2.778055202180063
"Cc1ccc(C(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)cc1
",4.677219999999998,0.770449792561,2.4869064802568293
"O[C@H](CNCc1ccc(-c2ccc(Br)cc2)o1)c1ccccc1
",4.5323,0.638974382908,2.419870398428209
"CC1=[NH+]C(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1C[C@@H]1CCCO1
",2.4866,0.7072565849410001,4.217112486683893
"COc1ccc2c(c1)C[NH+](C[C@@H](O)Cn1cccn1)CC2
",-0.1062,0.832277426654,4.265903567067969
"O=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)N1CCC2(CC1)OCCO2
",2.3396,0.874367730156,3.444006068173781
"COc1ccc(C(=O)N2CCC(C)(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
",2.9826,0.811933343339,2.253736286763236
"O=c1[nH]c(=O)n(CCc2ccccc2)c2nccc(-c3ccco3)c12
",2.5875,0.6207084130089999,2.2827949664190044
"Cc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@H](c1ccccc1F)CC(=O)N2
",3.64592,0.552483008384,3.2078253795196185
"Cc1cccc(C2=CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c1
",3.06472,0.808027722761,3.451836678789566
"Cc1sc(Br)cc1S(=O)(=O)N1CCC[C@@H](CC[NH3+])C1
",1.85172,0.887457232238,3.597097576574053
"Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)no1
",3.1278200000000003,0.7872029818269999,2.5768523840190785
"CC(C)c1ccc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1
",2.0271,0.675453728657,2.1901018077132868
"CNC(=O)[C@H]1CCCN(C(=O)C/C=C/c2ccc(C)cc2)C1
",2.38292,0.928416863768,2.6579026067661644
"Cn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1=O
",1.4789,0.904613188656,3.642161318743579
"O=C(Cn1c(-c2ccccc2)noc1=O)N[C@H]1CCS(=O)(=O)C1
",-0.1934,0.854442169445,2.8333671042482216
"C[C@](O)(CNC(=O)Nc1ccccc1S(C)(=O)=O)c1ccc(F)cc1
",2.2584,0.757971129208,2.6399599632046002
"C[NH+]1CCN(c2ccc(S(C)(=O)=O)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
",1.6959,0.762440755943,3.0426740327381907
"COc1cc2nc([S-])n(Cc3ccc(N(C)C)cc3)c(=O)c2cc1OC
",2.4338,0.507814170982,2.6006948740790445
"Cc1oc(C)c(C(=O)OC[C@H]2CC(=O)N(C3CC3)C2)c1C
",2.37256,0.799644460228,3.0382009423636736
"CN(C)C(=O)c1ccc(NCCNC(=O)c2ccc(Cl)cc2)nc1
",2.2787,0.788390697024,1.9682084641507542
"C[C@@H]([NH2+]CCCN1CC[NH+](C)CC1)C1(C)CC1
",-1.0412,0.599809056677,5.454257377800832
"C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12
",4.3434,0.386335531622,3.2398667231703984
"C[C@@H](NS(=O)(=O)c1ccccc1Cn1cncn1)c1ccc(Cl)cc1Cl
",3.6727,0.653467981563,2.779082191573746
"CC/[NH+]=C(/NCc1cn2c([nH+]1)CCCC2)N[C@@H](C)CC
",-0.4273,0.5252480080699999,5.06154518210027
"COC(=O)[C@@H]1C(=O)[C@@]2(Cc3c(ccc4ccccc34)N(Cc3ccc(OC)cc3)C2)C(=O)CC1(C)C
",4.7548,0.374831925048,4.034870569628927
"C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1=O
",2.1172,0.319284526504,2.965073388320121
"Cc1cc(NC(=O)C(=O)N[C@H](C)c2ccccc2Cl)n(C)n1
",2.19782,0.8536972724349999,2.6467318127215003
"CC(C)OCCCNC(=O)c1cnc2nc([O-])[nH]c(=O)c2c1
",-0.0634,0.7428021013699999,2.967271906997601
"CCCC(=O)N1CCC[C@@H]1C(=O)NC[C@H](C)Oc1ccc(F)cc1
",2.5003,0.831224714843,2.80748014404962
"CCCn1nc(NC(=O)c2ccccc2)c2cc3ccc(C)cc3nc21
",4.5552199999999985,0.564470826545,2.1627587202328917
"CCc1nn(C)cc1NC(=O)c1cc(-c2ccccn2)ccc1Cl
",3.9502,0.755213934152,2.3197678718633217
"CCCCO[C@H](C)C(=O)Nc1cccnc1Cl
",2.8787,0.6240613771360001,2.452275708406395
"CON(C)c1nc(N(C)C)nc(N(C)C)n1
",0.0012,0.688939303838,2.9693418819417388
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
",1.5044,0.8233811996889999,3.736349788215352
"COc1ccc2c(c1)[C@@H](C(=O)[O-])C[NH2+]C2
",-1.3943,0.686120993839,4.362866958954045
"CCOc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2[O-])cc1
",2.825,0.931503714319,2.41223427846834
"COc1cc(OC)c(NC(=O)/C=C/c2c(C)nn(C)c2C)cc1Cl
",3.35944,0.8246402350550001,2.2893573010314388
"C[NH2+][C@H]1CCC[C@@H]([S@](=O)Cc2cc(C)cc(C)c2)C1
",2.05654,0.903771589903,4.470903561415484
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ncn[nH]1
",-0.6027,0.8007605089030001,4.784989961113497
"Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1
",4.025519999999998,0.465391791083,1.9735231215857407
"CC[C@H](C(=O)N1CCC[C@H]1C[C@@H](C)O)c1ccccc1
",2.9421,0.889065637076,3.1212549042631217
"C[C@@H](CS(=O)(=O)c1cccc2cccnc12)N1CCOCC1
",1.7292,0.8650795223250001,2.7778022522819388
"c1ccc2c(c1)C[C@@H](CSc1nc3ccccc3o1)S2
",4.6369,0.629080551148,2.9968050201569505
"C[C@@H]1SCC[NH+](Cc2ccccc2OCC(=O)NCC2CC2)[C@H]1C
",1.5003,0.791557179346,4.288342339493893
"CCOc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1Br
",2.7475,0.803603200539,1.8451463663804282
"Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
",4.50124,0.4954260238130001,2.9036854624713246
"C[C@@H](NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1cc2ccccc2o1
",2.8012,0.678439928089,4.226859720031453
"NC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl
",3.8345,0.852926861679,2.7287975679702896
"C[C@H](NC(=O)N1CCC(C#N)CC1)c1cccc(C(F)(F)F)c1
",3.71158,0.8756621444120001,2.8020010856514355
"Cc1nnc(-c2ccc(NC(=O)NC3CCCCCC3)cc2)o1
",3.88932,0.8147995174179999,2.024907626016315
"C/C1=C/C[C@H]2C[C@@H]3CC[C@@H]3[C@@H]2C(=O)[C@H]2CC=C[C@H]12
",3.7601,0.573733674959,4.563947031692128
"CC[C@H](C)[NH+](C)CCNC(=O)c1cc2c([nH]c1=O)CCCC2
",0.2967,0.723945708599,4.160637780493427
"CC(C)(NC(=O)NCCC[NH+]1CCC[C@@H](C(N)=O)C1)c1ccc(F)cc1
",0.5303,0.541776418077,4.156585842152423
"COc1ccc(NC(=O)C(=O)N(C)Cc2ccc(N(C)C)cc2)cc1C
",2.66672,0.834658581779,2.0991933031147987
"Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccc(C)c(Cl)c1)n2C
",4.82764,0.660046905253,2.3497199706981657
"C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc([S@@](C)=O)cc1
",2.8793,0.890718635459,2.7557356257773207
"CC(=O)NCCc1ccc(OCC(=O)[O-])cc1
",-0.5061,0.7500526100820001,2.232121573657251
"Cc1c(C[NH+]2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)cnn1C
",0.53432,0.897753907015,5.307805403595988
"CNC(=O)[C@H]1CCCN1C(=O)CN1CCN(c2ccccc2F)C1=O
",0.8047,0.8891544864049999,2.7525134279751224
"COC(=O)C[C@@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C1CC1
",1.4779,0.817844570154,2.9377308232446246
"COc1cccc(F)c1[C@H](C)NC(=O)N1CC[C@H](OCCC(C)C)C1
",3.7419,0.789703023374,3.100512103915573
"CCc1nnc(SCC(=O)Nc2ccc(I)cc2)n1-c1ccccc1
",4.1651,0.422718624324,2.0461281592535645
"C#Cc1cc(F)c(NC(=O)N[C@@H]2COc3ccccc3C2)c(F)c1
",3.0713,0.822685166157,2.993198770836978
"O=C(Cc1cccc(F)c1)c1c(F)cc(Br)cc1F
",4.2918,0.736365245278,2.086661665418008
"CSc1nc([O-])nc(C)c1C(=O)N[C@@H](C)c1cc2ccccc2o1
",2.81772,0.575121253617,3.328659411074705
"COc1ccccc1OCC(=O)Nc1c(C)cccc1C
",3.32954,0.899710614833,1.5906819515925363
"Fc1ccccc1CNc1nc(Cl)ncc1Cl
",3.5346,0.8479899106380001,2.1406156203020963
"CCO[C@@H](C)c1noc(CNc2ccc(F)cc2[N+](=O)[O-])n1
",2.8265,0.614868820412,2.9905386601363797
"COc1ccccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
",2.7302,0.505651557075,1.8447626095122944
"C#CCNCC(=O)N[C@@H](C)c1cnn(C)c1C
",0.12852,0.57692527709,3.0979843684789783
"CCc1nnc(CSCc2ccc(F)cc2Cl)n1C
",3.6034,0.8236116928980001,2.4570541684882325
"Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1-c1ccccc1
",4.84784,0.303830654822,2.389557549756244
"CCOc1ccc(O)c(CN2CCO[C@H](c3cccs3)C2)c1
",3.4259,0.897829333638,2.857905274259963
"CC1=NC=C/C(=N\C(=O)c2ccc(N3CCCC3=O)cc2)C1
",2.7729,0.837024430661,2.9734354450988434
"Cc1ccc2nc(SCC(=O)c3ccccc3)c(C#N)cc2c1
",4.3899,0.50616594083,2.089983828917891
"COc1nc2ccccc2nc1C(=O)Nc1ccc(C(C)C)cc1
",4.0141,0.76013744053,1.9792542972026899
"CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](C(=O)OC)c2ccccc2)c1=O
",2.3572,0.6919220381290001,2.922746827572153
"CC[NH+]1CCN(CCCNC(=O)[C@H](C)NC(C)=O)CC1
",-1.7623,0.515430373172,3.90697522994716
"CCN[C@@H]1c2cc(OC)ccc2C[C@H]1[NH+]1CCCCC1
",1.3393,0.876558476419,4.418552121555002
"C[C@H]1CCC[C@@](CNC(=O)C[C@H](O)c2ccccc2)([NH+](C)C)C1
",1.3197,0.7489176541600001,4.159373078274088
"Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2)cc1
",2.71012,0.466388307205,2.3871905938241635
"C[C@@H]1CCCN(C(=O)CSCC(F)(F)F)C1
",2.5404,0.770741302045,2.8810697931370988
"CC(C)n1c(CCCCC[NH3+])nc2ccccc21
",2.5719,0.7805054671639999,2.7486109011050375
"CCn1cc[nH+]c1C[C@H](O)Cc1c(F)cccc1Cl
",2.2607,0.9001362559939999,3.9546617386819034
"CCC[C@@H]1C[C@@]1(O)CCC(C)C
",2.9737,0.665656759062,3.7409748371735225
"CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(Cl)c(Cl)c2)c1
",3.775,0.469759043212,2.5070572482724707
"Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3C)c(F)c1
",2.67502,0.919087491947,2.7128744618860767
"N#Cc1cc(Cl)ccc1NCCC(=O)N1CCCC1
",2.63608,0.917317663818,2.087366892242466
"C[NH2+][C@@H](c1ccccc1F)[C@@H](C)c1ccncc1
",2.2587,0.881267735637,3.6908656700833937
"CCc1c(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cnn1-c1ccccn1
",3.802,0.451674878015,2.6696955371579723
"C[C@H]1CCc2[nH]c(=O)c(C(=O)NCC[NH+](C)C)cc2C1
",-0.626,0.715756715931,3.9169897754017047
"Cn1cc(S(=O)(=O)N2CCC([NH2+][C@H]3CCC[C@@H](C4CC4)C3)CC2)cn1
",1.1054,0.8583080166339999,4.203374706958579
"Cc1ccc(Cl)cc1N[C@@H]1CCO[C@@]2(CCOC2)C1
",3.39842,0.8833159195370001,3.765772772727044
"CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H](CS(N)(=O)=O)C2)cc1
",1.6733,0.873754162969,2.755200057601685
"CN(CC1(CO)COC1)c1ccc(C(C)(C)C)cc1
",2.4292,0.905245607803,2.5573168168276847
"CC(C)c1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)n(C)n1
",2.2682,0.913566782676,2.241018952055862
"CCN(Cc1cccc(C)c1)C(=O)Nc1cc(C(=O)N(C)C)ccc1C
",4.05924,0.848908975476,2.005860475379153
"CC[C@@H](C)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
",3.6437,0.795192149579,2.067748318348292
"CN[C@]1(C(=O)OC)CCC[C@H]([NH+](C)CC2CC2)C1
",-0.0151,0.6986352069030001,4.8918265913785115
"CCC[C@@H](C[NH3+])[C@@](C)(O)CC
",0.8056,0.623895326914,4.5713138318431366
"Cc1c(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
",2.02002,0.390402525797,2.2043198079918693
"CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ccccc2)CC1
",1.86308,0.906941441395,2.521193084277808
"N#Cc1ccc(Cl)cc1NC(=O)C[C@@H]1C[NH2+]CCO1
",0.50248,0.863373453681,3.7804930400849024
"COc1ccc(C#CCCO)c(C[NH+]2C[C@@H](C)[C@@H](C)C2)c1
",1.0998,0.8244070691959999,4.607072187303482
"OCCC[C@@H]1CCC[NH+]1Cc1nc(Cc2cccc(Br)c2)no1
",1.7427,0.773030372613,4.346319145180392
"C[C@H]([NH2+][C@H]1CCCOc2c1ccc1ccccc21)c1nc(C(C)(C)C)no1
",4.0586,0.7313372163420001,4.0185805662750385
"CCOc1ccccc1C[NH2+][C@@H]1CC(=O)N(Cc2cccc(F)c2)C1
",2.0889,0.840224226578,3.3526023840190766
"C#CCOc1cccc(NC(=O)N(C)CCC#N)c1
",2.07598,0.824694539418,2.3594283339454165
"COC(=O)C(C)(C)CN1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",0.7659,0.779561986738,4.4398345414963005
"CC[NH+](Cc1cccc([N+](=O)[O-])c1)Cc1ccc(Cl)s1
",2.9147,0.652811125844,3.830133976200906
"CN(C(=O)c1cccn(Cc2cccc(F)c2)c1=O)c1ccccc1
",3.3123,0.720479185408,2.047284605624096
"Cc1ccc(CC[NH2+]Cc2nc3c(s2)CCC3)cc1
",2.24632,0.8339035419140001,3.207189053414628
"C[C@H]1CCc2c(sc3nc(-c4ccc5c(c4)OCO5)[nH]c(=O)c23)C1
",3.5051,0.71955761212,2.9173864243599272
"Cc1cccc(N2C(=O)CN(S(=O)(=O)c3ccccc3)C[C@]2(C)C(=O)NC2CCCCC2)c1C
",3.54854,0.6879728054209999,2.9749005196176785
"Cc1ccsc1CN(C)C(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",3.10372,0.716948759508,2.8885739067212626
"N/C(=N/OCC(=O)NCCc1c(F)cccc1F)C(F)(F)F
",1.4746,0.363438751164,2.625681636195884
"C[C@@H]1CC[NH+](CC(=O)N(Cc2ccccc2)C(C)(C)C)C[C@@H]1O
",1.0993,0.884322481938,4.352020640087275
"Cc1c([C@@H](C)NC(=O)c2ccncc2Cl)oc2ccccc12
",4.28062,0.7525567942129999,2.6744688598679023
"COc1ccc(NC(=O)CSc2nnc(/N=C\N(C)C)s2)cc1
",2.4989,0.468423154145,2.4198091220862596
"O=C(NCCc1cc(Cl)cc(Cl)c1)NC[C@@H]1CCC[C@H](O)C1
",3.3862,0.751133444809,2.955060230967332
"C=CCS(=O)(=O)N(C)CCN1CC[NH2+]CC1
",-1.6869999999999998,0.605783472697,4.23596106276092
"C=C(C)COc1ccccc1/C=C1\N=C(c2ccccc2F)OC1=O
",4.1251,0.450437207745,2.366676371604594
"COc1ccc(C[NH+]2CCC(OC(C)(C)C)CC2)cc1
",2.0576,0.914949313492,3.515952883303525
"COC(=O)c1cccc(C)c1NC(=O)C[C@H](C)NC(=O)C1CCCCC1
",3.19522,0.7518619035490001,2.5301171757676344
"Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1
",3.65894,0.381359827721,2.3527108307259503
"CC(C)CC[NH+](C1CCCC1)[C@@]1(C[NH3+])C[C@@H](C)CC[C@@H]1C
",2.2968,0.755062015069,5.3519471808125445
"Cc1oc(-c2ccsc2)nc1C[NH+]1CCN(Cc2cccnc2)CC1
",2.00722,0.7643571743709999,3.5146605916859976
"C[C@H]1CCCCN1c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
",1.621,0.679683665659,2.6509778406697717
"COc1ccc(C)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12
",3.00592,0.714412315176,1.9887714917728232
"O=C(NCCc1cscn1)[C@@H]1COc2ccc(F)cc2C1
",2.1922,0.944686418981,2.8606899448193737
"CCC[C@H]1C[C@@]1(O)c1ccc(OC)c(Br)c1
",3.4653,0.897754812191,3.3013090238412914
"CC1(C)CCC[C@@H]1n1ccc2c1CCC[C@@H]2[NH3+]
",2.8586,0.767773721164,4.3813796652985495
"CC(=O)Nc1ccc(C)c(NC(=O)C(=O)NCCC[NH+]2CCCCC2)c1
",0.46702,0.447423070001,3.2498440310864214
"FC(F)(F)c1cccc(Nc2nc(Cl)nc(N3CCOCC3)n2)c1
",3.124,0.896190516375,2.2973167406416035
"COc1ccccc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
",3.929,0.366882505927,2.3025305289647005
"Cc1ccc([C@@H](C)NC(=O)N(C)CCN(C)C2CC[NH+](C)CC2)cc1
",1.30632,0.8236601367380001,3.7642907619455
"O=C(COc1coc(CN2CCSCC2)cc1=O)N[C@@H]1CCS(=O)(=O)C1
",-0.1293,0.723543815444,3.2348728930233515
"CC(C)N(C(=O)c1ccc(C(=O)N(C)C)cc1)c1ccccc1
",3.4436,0.8494226300300001,1.8859837290177917
"COc1ccc(NC(=O)Cn2c(=O)c3nnc(C)n3c3ccccc32)c(OC)c1
",2.00852,0.559597762649,2.3003701748045278
"CC(C)n1ccc(C(=O)NC[C@@]2(O)CCSC2)n1
",1.0618,0.869123786764,3.46847357383435
"Cc1nc([N-]S(=O)(=O)C2CCOCC2)ccc1Br
",2.66652,0.848736293715,3.70315204137653
"CC(C)(C)c1nc(C(=O)N2C[C@@H]3C[NH2+]C[C@H]3C2)n[nH]1
",-0.6326,0.7386086691279999,4.720945426837373
"COC[C@@]1(C)CC(=O)NC(=O)[C@@H]1c1ccccc1
",1.4694,0.830999469526,3.3187873171422164
"N#CCN1CCN(CC(=O)NCCCC2CCCCC2)CC1
",1.60428,0.578280818309,2.2092687898790637
"Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1
",1.98822,0.783221483191,1.8677744457637304
"COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccco2)cc1
",3.4098,0.500572521122,2.303359443878774
"O=S(=O)(NCCCn1ccnc1)c1cnn(-c2ccccc2)c1
",1.4374,0.6710016562569999,2.312593504317117
"CCN(C)C(=O)N1C[C@H](C)[NH2+][C@@H](C)C1
",-0.2859,0.6424111127709999,4.6767100153039785
"Cc1cccc(C2=CCN(C(=O)NCC[C@H](C)[S@](C)=O)CC2)c1
",2.95082,0.891498053672,3.4566119910472133
"C[NH+]1CCN(c2ccc3nnc(CCC(=O)Nc4nccs4)n3n2)CC1
",-0.5132,0.650559258503,3.5169029712450373
"Cc1csc(C[NH+]2CCC[C@@H](CC(=O)[O-])C2)n1
",-0.61358,0.812190975149,5.189464280683166
"Cc1nc(-c2nc[nH]n2)sc1C(=O)N1CC=C(c2ccccc2Cl)CC1
",3.81952,0.720291741414,3.015991951002122
"C[C@@]1(c2ccsc2)NC(=O)N(Cc2cccc3ccccc23)C1=O
",3.8685,0.714573225165,2.6932515939729225
"COCC(=O)N1CCN(C(=O)N[C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)CC1
",1.3113,0.8553683676880001,4.386141222427371
"CC(C)(O)CCSCc1ccccc1
",3.0808,0.7445010768670001,2.0373302898341485
"[NH3+][C@@H](c1ccc(F)cc1F)c1c(F)cc(Br)cc1F
",3.3368,0.800789729498,3.3552280325434243
"Cc1c([C@@H](C)N[C@H](C)[C@H](O)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-]
",3.95412,0.589948446857,3.3862399268098486
"N#CCc1ccc(OC[C@@H](O)C[NH+]2CCC(C(=O)N3CCCCC3)CC2)cc1
",0.79978,0.7385202984270001,3.7475396754110815
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H]3CCOC3=O)cc2)C1
",1.8255,0.744357042296,3.2611644774562256
"C[C@H](c1cccc(Cl)c1)[NH+]1CCC2(CC1)NC(=O)N(C)C2=O
",1.0001,0.8095102225480001,4.533665942909458
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCCc1nnc(N)s1
",2.9434,0.71991128491,2.7316546227393466
"N#Cc1cccc(C(=O)N2CCC(CC(=O)[O-])CC2)c1
",0.55048,0.8188703390009999,2.4619070041826454
"Cc1c([C@H](C)[NH2+][C@@H]2CC(=O)N(C3CC3)C2)cnn1-c1ccccn1
",0.96342,0.902810355123,4.0789083874480125
"Cn1cccc1C(=O)NCCNC(=O)c1ccc2ccccc2c1O
",2.0437,0.626060869015,2.1390319512362304
"COC(=O)c1ccc2c(c1)CCN2C(=O)CC(C)(C)C
",2.7985,0.774797902813,2.1180747697504128
"CC[C@H]1CCC(=O)[C@H]([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",2.9852,0.79309950994,3.865989363729419
"Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CC1CC1)C(C)C
",1.16762,0.799817680556,2.7263924316209813
"COc1ccc(Nc2ccc(S(=O)(=O)NC(C)C)cn2)cc1
",2.5205,0.85308296205,1.9669848956482952
"CCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)cc1
",3.6513,0.7266664777130001,1.925322663894864
"CC[C@H](C)NC(=O)NNC(=O)c1cc(C)oc1C
",1.63894,0.722005637589,2.7119204199881963
"CC(C)(C)[C@@H](NC(=O)Nc1cnn(-c2ncccn2)c1)c1cccc(F)c1
",3.7103,0.7145265843899999,3.007375591461834
"O=C(Nc1ccc(F)cc1Br)NC(C1CC1)C1CC1
",3.8983,0.8367722128339999,2.282451606246409
"N#Cc1ccc(Oc2ccc(C(N)=O)nn2)c(N)c1
",0.82168,0.793651865922,2.465024850636274
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2nc(C3CC3)no2)c(F)c1
",2.33652,0.841628769106,2.942508605738535
"C[C@H]1[C@H](c2ccccc2)CC[NH+]1CC(C)(C)S(C)(=O)=O
",1.2705,0.919163347836,4.471339885948104
"C=C(C)C[C@@H]([NH2+]CCC)c1ccc(CC)cc1
",3.2297,0.684264472171,3.813479309061061
"Cc1ccc(-c2noc3c(Nc4ccc(F)cc4F)ncnc23)cc1
",4.61502,0.564491411902,2.342778159253566
"CCc1ncc(CN(C)C(=O)/C(=N/OC)c2ccco2)s1
",2.3076,0.607392075018,3.0027526165208265
"CC(C)n1nccc1NC(=O)N(C)C[C@H](O)CN1CCOCC1
",0.6208,0.8159215488770001,3.071183949662423
"CC[C@H]1CCCC[C@H]1[NH2+][C@H]1CS[C@@H](C)C1
",2.4126,0.7847352517030001,5.1617584915339325
"Cc1occc1-c1nnc(SCCCC#N)o1
",3.0339,0.591822301773,2.6987055143366305
"CCCCOc1ccc(C)cc1S(N)(=O)=O
",1.82132,0.807393211981,1.8345069726649683
"COc1ccc(NCc2nc(-c3ccc(OC)cc3OC)no2)cc1
",3.3745,0.6919771175660001,1.9958089284843368
"COc1ccccc1N1C(=N)S/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)C1=O
",4.42157,0.4179376072380001,2.5162602586944285
"Cc1nc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3
",2.27392,0.614477034744,3.098054182004642
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3oc(C)nc3C)C2)c1
",2.14194,0.7907763868340001,3.15556507632677
"COC(=O)C[C@@H](NC(=O)Nc1nnc(C2CCCCC2)s1)c1ccccc1
",4.0117,0.703476162853,2.7262757783195117
"C[C@H]1CCC[C@H](N2CCO[C@H](/C(N)=N/O)C2)C1
",1.0123,0.332083241873,3.824512146756196
"CCc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3n2)c1
",3.2096,0.751656588982,2.13899294798596
"CC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1
",2.6536,0.633734527437,2.221098720232892
"Cc1ccc(C[NH+](CC(C)(C)O)C(C)C)cc1C
",1.86764,0.824374719447,3.886336827516837
"C=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC
",4.2419,0.542379090017,3.363754656592186
"C[C@H](Cc1ccccc1)C(=O)N[C@@H](C#N)C(C)(C)C
",2.91968,0.8945960819329999,3.0927009975707467
"Cc1ccc(CN(C)C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)s1
",3.09592,0.902477719244,2.977161025711373
"CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc2ccc(Cl)nn12
",2.87434,0.386879203397,2.6935660279251987
"Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2F)cc1Cl
",4.0979199999999985,0.778525698901,1.8377260301668252
"CCCCCCO[C@H]1CCC[C@@]([NH3+])(C(N)=O)C1
",0.9919,0.663205830346,3.9026747348566513
"Oc1ccc(Br)cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12
",3.4202,0.364389496931,2.575107529264745
"Cn1nnnc1SCC(=O)c1ccc(I)cc1
",1.7897,0.476145840688,2.2033531203020957
"C=C(C)CN(CC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
",2.48992,0.458388781077,2.2922459729062314
"CC1(C)CC[NH+](CC[C@@H](N)c2ccc(Br)cc2)C1
",2.1538,0.8797746481559999,4.4269005479114485
"Cc1ccc(CN2CCC[C@@H](CN3CCOCC3)C2)cc1[N+](=O)[O-]
",2.44742,0.611563081591,2.6286241692237593
"COc1ccccc1[C@@H](C#N)NC(=O)c1cccc(F)c1Cl
",3.4823800000000005,0.917696744032,2.6483502616496217
"Cn1cc[nH+]c1CCNc1nc2ccc(Br)cn2n1
",1.2990000000000002,0.796469402534,3.8440005519161247
"CCC([NH3+])(CC)C(=O)N(CCC(=O)[O-])C(C)C
",-0.8359,0.663124057587,4.015281608674188
"C[C@@H]1CCCC[NH+]1CCC[NH2+][C@@H]1CCCCC1(C)C
",1.366,0.7104853743449999,5.700637136645286
"COc1cc(C[NH+]2CCC(c3noc([C@H]4CCC(=O)N4)n3)CC2)ccc1O
",0.6974,0.725555594165,4.199976961751462
"Cn1cnnc1[C@H]1CCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.1898,0.721912153327,3.11190352463004
"COc1cccc(/C=N/c2ccc(F)cc2C)c1O
",3.59892,0.8341120049230001,2.219799016093459
"CC(C)c1ccc(N(C(=O)COc2ccc(Cl)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
",4.1861,0.67627828669,2.9177236333335017
"CC(C)[C@H](NC(=O)NC1CCCCC1)c1nc(C2CC2)no1
",3.276,0.8599024852860001,2.9013581898927168
"Cc1c(C[NH+]2CCC([C@H](NC(=O)C(C)(C)C)c3ccccn3)CC2)[nH]c2ccc(F)cc12
",3.70892,0.553944050764,4.057407890238373
"Cc1cccc(C[NH+]2CCC([C@H](C)[NH3+])CC2)n1
",-0.18468,0.7740332102959999,4.937718691221455
"Cc1ccc2cccc(Oc3ncnc(N4CCCC[C@H]4C)c3[N+](=O)[O-])c2n1
",4.41252,0.468312619277,3.0060377309666366
"CCOc1ccc(C[NH+]2CCCC[C@H]2CC(=O)OC)nc1
",0.9808,0.8059268736319999,4.270051511582471
"COC(=O)c1ccc(NC(=O)Cn2c(-c3cccnc3)nc3ccccc32)cc1
",3.5236,0.518244733077,1.9897352511915545
"N#C[C@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1
",3.89848,0.6455291838180001,3.1049352184517995
"COc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1S(=O)(=O)N(C)Cc1ccccc1
",3.634,0.683598102516,2.8532830731007266
"CC/[NH+]=C(/NCc1cc(C)oc1C)N1CC[C@@H]([N+]2=CCCC2)C1
",0.39394,0.490124717837,4.736619067669417
"Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1C1CC1
",4.34554,0.857656010064,1.8449770541326949
"O=C([O-])[C@@]1([C@@H]2CCC[C@@H]2O)CCCc2ccccc21
",1.1716,0.877846610699,3.8126679058760544
"Cc1ccc(N2C[C@@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1
",4.5769199999999985,0.58304404385,2.381895936548796
"CC(=O)C(C)(C)C[NH+](CCO)C1CC1
",-0.3588,0.637059893426,4.835391348919188
"C=CC[NH2+]CC(=O)N(C)C1CC[NH+](CCC)CC1
",-1.3485,0.4530817150150001,5.183796041376531
"C[C@@H](OC(=O)COc1ccc2ccc(=O)oc2c1)c1ccc([N+](=O)[O-])cc1
",3.3844,0.277927324508,2.7152964416642607
"CCN(C(=O)Cc1ccc(NCc2[nH+]ccn2C)cc1)c1ccccc1
",3.0469,0.70457740362,2.9978017971559687
"CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cc(C(F)(F)F)ccc1=O
",2.6176,0.834294707129,2.2165988806999817
"Cc1ccc2cccc(C(=O)NCC[C@@H](O)c3ccccc3)c2n1
",3.39672,0.742213175271,2.438048918387638
"COc1cc(C)ccc1NC(=O)C(=O)N1C[C@H]2CCCC[C@@H]2C1
",2.59072,0.851074910379,2.8991860073194022
"CCCCN(C)C(=O)N[C@H](C)c1ccc(Cl)s1
",3.904,0.838979532281,2.72305460259269
"CCCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1
",4.05192,0.356560177224,2.4180201035999502
"NC(=O)C[C@@H](CC(=O)[O-])c1cccc(Br)c1
",0.5481,0.8737220794410001,3.1978279326719843
"C[C@@]12CC3CC(c4nc(C=O)c[nH]4)(C1)C[C@](C)(C3)C2
",3.4702,0.8075996853049999,5.866924852967852
"Cn1cc(CNc2ccc(F)cc2Cl)cn1
",2.8247,0.8867262742409999,2.047145398425254
"O=C(NC[C@H](O)c1cccc(OC(F)F)c1)[C@H](O)c1ccccc1
",2.1712,0.72583289049,2.8576693518567367
"C[C@H](c1nnnn1-c1ccccc1)N(C)Cc1ccco1
",2.4483,0.719231332572,2.7651946106453487
"C[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
",4.1611,0.683351845595,2.4035398182051804
"CCC(=O)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1
",4.3214,0.843491986707,2.359374937808999
"CCCCn1c(N)c(N(CC)C(=O)c2ccc(-c3ccccc3Cl)o2)c(=O)[nH]c1=O
",3.499,0.5815578470830001,2.511108509105197
"Cc1cccc(-c2ccccc2O)c1C(=O)[O-]
",1.73112,0.85598302378,2.3490066800402283
"CN(C(=O)c1ccccc1NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)C1CCCCC1
",2.2784,0.727093658638,3.7221843939434422
"O=C(N[C@@H]1CCc2c(O)cccc21)c1ccccc1O
",2.5151,0.7831642861429999,2.4788269634767883
"CCN(CC)C(=O)c1ccccc1NCC(=O)Nc1ccc(F)cc1
",3.3583,0.7950355373469999,1.8553499174953227
"Cc1cccc(N2C(=O)c3cccnc3[C@H]2CC(=O)NC2CC2)c1
",2.76022,0.936441028834,2.8086478658596032
"CCOC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1
",2.6196,0.92303283353,2.3803743189249733
"C[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(I)c1
",4.3506,0.741169458933,2.252775184992116
"CC[C@@](C)([NH3+])C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
",1.3909,0.8903621880500001,3.2265460852457077
"O=C(N[C@@H]1CC[NH+](CC2CC2)C1)N1CCC[C@H](CN2CCOCC2)C1
",-0.1926,0.745361498284,4.368582983916308
"COc1ccc(-c2nc(NC(=O)CSCc3ccccc3)sc2C)cc1
",4.99902,0.596798151153,1.9816307202328909
"COc1ccc(C(=O)Nc2cccc3[nH]cnc23)c(O)c1
",2.5294,0.6878661517569999,2.115175158893708
"NC(=O)[C@@H](SCc1ccccc1)c1ccccc1
",3.1464,0.881603909301,2.294196603420149
"CCC[C@@]1(C2CCN(c3nc(C)[nH+]cc3CC)CC2)NC(=O)NC1=O
",1.36122,0.796659595113,4.086443977425672
"CC(C)(C)OC(=O)N1CCC([NH2+]Cc2cncs2)CC1
",1.606,0.930078546045,3.5648100261606683
"Cc1nnc(NC(=O)c2ccc(OCc3cccs3)cc2)s1
",3.73932,0.751095930353,2.0209091744944487
"Cc1cnn(C[C@@H](C)[NH2+]Cc2cccc3c2OCCO3)c1
",1.11482,0.908321408492,3.808786035613823
"O=c1[nH]c(=S)n(Cc2cccnc2)c2c1CN(Cc1ccccc1)CN2
",2.7343900000000003,0.692664597713,2.5826373842005026
"O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccc(F)cc1
",1.8046,0.53440472654,3.0703510021264844
"Cc1csc2nc(C(=O)[O-])cn12
",0.06772,0.6422121175600001,3.38509820476448
"CC(C)[C@@H](C#N)C(=O)N(C)[C@@H](C)Cc1cccs1
",2.93328,0.813079279499,3.5038708171422166
"Cc1ccc(C)c(NC(=O)Cn2nc3c(Oc4ccccc4Cl)nccn3c2=O)c1
",3.5922400000000003,0.516174389192,2.3879871549101366
"C=CCn1c(S[C@@H](C)C(=O)N(C)C)nc2cc(Cl)ccc2c1=O
",2.8047,0.468958129648,2.7727269629998923
"CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O
",3.4863,0.502980988521,2.5823670946954422
"CC(C)(C)OC(=O)C1CCC([NH2+]Cc2ccccc2N2CCOCC2)CC1
",2.4871,0.802866607652,3.129646041758102
"CC(C)c1n[nH]c(=S)n1CCNC(=O)[C@@H]1COc2ccccc2C1
",2.4315900000000004,0.815745878493,3.001589947307568
"CC[NH2+]C(C)(C)c1nc([C@H]2C[NH+]3CCN2CC3)no1
",-1.8568,0.7133947106470001,6.219596828671102
"Cn1c(C(=O)[O-])cc2cc(OCc3ccccc3)ccc21
",2.1208,0.738090536583,2.2800897742783235
"CC(C)=C1C[C@@H]2O[C@]2(C)CC[C@H]2O[C@@]2(C)CC1=O
",2.7809,0.487267014982,5.016768644202276
"Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)ccc1F
",1.98922,0.903702627891,2.564513702963674
"C#CCNC(=O)N(C)[C@H](C)[C@@H](C)c1ccc(Cl)cc1
",3.1066,0.8328183933230001,3.3096946627291164
"CC[NH2+][C@@H](C)c1ccccc1O[C@@H](C)C(N)=O
",0.5835,0.774169150261,3.8184087204824975
"C[C@@H](CC(=O)[O-])CC(=O)N(C)C[C@H]1CCC[NH+]1C
",-1.7119,0.6528783498390001,5.318125413984479
"C[C@H]1CN(C(=O)[C@H]2SCCc3sccc32)[C@@H](C)CO1
",2.7143,0.794291343655,4.090042264850414
"CCOC(=O)N1CCC(OC(=O)C2C3CC4CC(C3)CC2C4)CC1
",3.2228,0.731698251787,3.6618534788900585
"CS[C@H](C)CC(=O)N1CCOC[C@@H]1C1CC1
",1.7654,0.7589470075650001,3.601449583281851
"O=C(N[C@H]1CCc2c(O)cccc21)N[C@H]1CC=CCC1
",2.7874,0.7205499232989999,3.2853160472844465
"COC[C@@H]1CN(Cc2ccc(OC(C)C)c(OC)c2)CCO1
",2.3296,0.7739226146610001,2.581773326369144
"CCCOc1ccc(CNC(=O)c2cn(C)nc2CC)cc1
",2.7013,0.851378092906,2.138465044531671
"CC(=O)N[C@@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H]1Oc1ccccc1C
",2.07852,0.822328524146,3.7428473791498633
"O=C(Nc1cnn(C[C@@H]2CCCO2)c1)c1ccc2c(c1)CCCC2
",3.1932,0.92517002735,2.685972061258239
"NS(=O)(=O)c1ccc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1
",4.1927,0.404501720401,2.1059626196863133
"O=C(CN1CCC[C@@H]1C[NH+]1CCCCC1)N[C@H](c1ccccc1)C1CC1
",1.7871,0.787096640272,4.0282326032860265
"COC(=O)CC1([NH2+]Cc2ncn(-c3ccccc3)n2)CCOCC1
",0.443,0.7932777707850001,3.4650868699240838
"CCN(C)Cc1cccc(N)[nH+]1
",0.5346,0.7256791181800001,4.01595834462462
"O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)CC1
",3.7961,0.599388376068,3.8115902786106153
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(Br)c1
",3.8297,0.8328914461310001,2.0138062938243504
"Cc1cc[nH+]c(N2CC[NH2+]CC2)c1
",-0.80748,0.628952473844,5.380433677134332
"CCOC(=O)N1CCC[C@H](C(=O)OCc2coc(-c3ccccc3)n2)C1
",3.2533,0.750875333095,2.66895656038302
"C[C@H](CCl)CS(=O)(=O)[N-]c1ccc(S(C)(=O)=O)cc1
",2.3,0.752882034271,4.009634783674644
"CC(C)(C)C1CCC(C(=O)N2CCC(c3nnc4ccccn34)CC2)CC1
",4.2878,0.761903465177,2.4936274603395208
"COCC[NH2+]C[C@H]1C[C@]12CS[C@@H](C)C2
",0.7279,0.697382694602,6.079278644604059
"Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)on1
",3.21982,0.927076302895,2.037933272145761
"CCN(C(=O)c1ccc(C)c(F)c1)C1CC1
",2.75862,0.7639382898549999,1.89922003169896
"CNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1
",4.0086,0.681129968905,2.2859404962977123
"CC(C)n1c[nH+]c(S(=O)(=O)/N=C(\[O-])C2C[C@H](C)O[C@@H](C)C2)c1
",0.5342,0.605984046578,5.125507415221022
"O=C(C[NH+]1CC[C@@H]1c1ccc(Cl)cc1)NCC1CC1
",1.1959,0.8445202991240001,4.081232219290204
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)N(C)Cc1ccccc1F
",1.8671,0.8457215374220001,2.8157296434506036
"C[NH+](C)C(C)(C)CNC(=O)CCC(=O)c1ccc2c(c1)CCC2
",1.1775,0.7512989120419999,3.0257639487980104
"Cc1ccc(C)n1N1C[C@@H](C)N(N=O)C[C@@H]1C
",1.81694,0.74045022422,4.39100437265641
"C[C@H](CCc1ccc(F)cc1)[NH2+]Cc1ccc([S@](C)=O)cc1
",2.6478,0.832940902351,3.7587535312154703
"Cc1nc(COc2cccc(/C([O-])=N/S(=O)(=O)c3cccs3)c2)cs1
",2.58782,0.472882466021,2.8800800552448984
"C=CCO[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12
",2.7897,0.617953245382,5.129911558987146
"CCOC(=O)N1CCC([NH2+][C@H](CC)CCO)CC1
",0.3317,0.738735441198,3.9799560353728123
"CC(C)CCn1cccc1C[NH+]1CCC2(CC1)OC[C@H](C)O2
",1.8445,0.904857098503,4.912505323201298
"Cc1nc(-c2cccc(C(=O)NCC[C@H]3CN(C)CCO3)c2)no1
",1.4955200000000002,0.903313598203,2.8313499217321194
"O=C(CO)N1CCN(Cc2cc(Cl)ccc2Cl)CC1
",1.6299,0.930729472395,1.9579447345259664
"CC[C@@H]1CCCC[C@@H]1[C@@H](C)[C@@H](C)[NH2+]C(C)C
",3.1992,0.7301832955859999,4.6049810037134105
"CS(=O)(=O)NCCC[NH+]1CC[C@H](C[NH+]2CCCCC2)C1
",-2.1007,0.5012754120840001,5.763863443626759
"CN(C)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2ccccn2)C1
",2.2495,0.6909196022159999,4.021492852270455
"C[C@@H]1CCC[NH+]1CC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",0.5467,0.6675114324620001,4.207936161488424
"O=C1C[C@@H](C2=CC=C[C@H]3N=CC=C23)[C@H]2[C@@H](CN1)N=C1C=CC=CN12
",1.5329,0.8045281135269999,5.299204272615621
"CCOC(=O)c1nccn1CC1CC[NH+](Cc2ccccc2)CC1
",1.5549,0.826333281906,3.511987749044964
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",1.89562,0.709841304479,3.134871044767612
"C[C@H](NC(=O)[C@@H]1CCC[NH2+][C@@H]1C)C1CCCCC1
",1.4333,0.7931859061640001,4.302142834798959
"O=C(Nc1cccs1)N1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
",4.6476,0.6837357661489999,2.8166851537469952
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",4.0479400000000005,0.870640041471,2.537466870384492
"COc1ccc(/C=N\NC(=O)COc2ccc(C)cc2C)cc1OC
",2.84974,0.615946641521,1.9178494779348831
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21
",1.28414,0.636577932182,3.0866345745885067
"Cc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)c(Br)c1
",4.52212,0.542141783403,2.440295039246024
"CC(C)Oc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccccc2-n2cccn2)cc1
",3.4754,0.615442553711,2.654321088125388
"CC[C@H]1CN(C(=O)c2ccc3[nH]nnc3c2)CCC(=O)N1Cc1ccccc1
",2.6112,0.7554581919869999,3.0063977950692014
"[NH3+][C@H](Cc1cccc(F)c1)[C@H]1CSCCO1
",1.1107,0.8730881766230001,4.006354493588935
"O=C(Oc1ccc(N2CCCC2=O)cc1)[C@@H]1Cc2ccccc2O1
",2.7225,0.6405220663960001,2.620313237546739
"N#Cc1cccc(CNc2ccccc2OCC2CC2)c1
",3.95918,0.839691138034,1.9455992320336823
"COc1cc(C(=S)NC[C@@H]2CCCO2)ccc1O
",1.8449,0.820770127293,2.7282632932913646
"C=CCOc1ccc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1
",2.972,0.781498384129,2.097641871628147
"Cc1cc(C)n(-c2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1
",3.5477800000000004,0.563074386017,2.403364948551223
"O=C(NCCCNc1ncccn1)c1cc(Cl)ccc1Cl
",3.0154,0.792821594221,1.9974713127398616
"CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c1
",3.4,0.427859818885,2.767543520167868
"CN(Cc1coc2c(Cl)cc(Cl)cc2c1=O)C[C@H](O)c1ccccc1
",4.2652,0.6914599438879999,2.8632628785245733
"CC(C)n1c(CNC(=O)c2csc(Cc3ccccc3)n2)n[nH]c1=S
",3.4988900000000003,0.634035500307,2.548224800640348
"CC[C@H](CSC)N(C)C(=O)NCc1cccc2cccnc12
",3.5178,0.866086985004,2.982715509991971
"NNC(=O)[C@H](Oc1ccccc1Cl)c1ccccc1
",2.45,0.511907045345,2.3376391939310555
"CC(C)S(=O)(=O)[C@H]1C[C@H]2CC[C@@H]1C2
",1.9982,0.68957813732,4.595682354426417
"Cc1ccc(Cl)cc1O[C@@H]1CC[C@@H]([NH3+])C1
",2.19022,0.8273880034029999,3.672363647316855
"CCc1ccc(OCC(=O)Nc2ccnn2C(C)C)cc1
",3.0439,0.8780416948559999,1.9993429685416864
"CC[C@](C)(CO)Nc1nc2ccc(F)cn2n1
",1.4413,0.8543038539040001,3.406702876982502
"CC(C)NC(=O)N[C@H](C)C(C)(C)C[NH+](C)C
",0.2532,0.637917739659,4.206099623190768
"Cc1nc(SCC(=O)N(C)CC(=O)NC2CC2)c2cc(-c3ccccc3)sc2n1
",3.49582,0.451972737908,2.4780382798701943
"COc1ccc(S(=O)(=O)N2CC[C@H](CO)[C@H](O)C2)c2c1CCCC2
",0.9378,0.8516561719399999,3.2401745183320534
"CC[C@@H]1c2ccccc2CCN1C(=O)NCc1noc(C)n1
",2.59702,0.942925309581,2.886514340194028
"CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCc1ccccc1
",4.1531,0.586881843047,2.1528493130997197
"C[NH+]1CCC(CNC(=O)CCl)CC1
",-0.7339,0.6117688970740001,4.161251288470366
"CCSc1cncc(N2CCC(C(=O)NCc3cccnc3)CC2)n1
",2.5164,0.800106353661,2.441553449032281
"Cc1ccccc1CNC(=O)[C@@H](C)N1CCN(Cc2cccnc2)CC1
",2.21252,0.868361272127,2.401088868075327
"CC[C@@H](C)Cn1c(CCNC(=O)c2cccnc2)nc2ccccc21
",3.4499,0.703503654332,2.5770408455575393
"CCn1nc(C)c(CNC(=O)C(=O)Nc2ccc3cc[nH]c3c2)c1C
",2.25604,0.638133142384,2.411110796616203
"CS(=O)(=O)[C@H]1CCC[C@@H](S(=O)(=O)c2ccccc2F)C1
",1.9552,0.8582778809280001,3.221350353208406
"Cc1cc(C)c2nncc(C(=O)OCCC#N)c2c1
",2.31712,0.621926157325,2.6088942265433857
"Cc1ccc(NC(=O)CO/N=C(/N)Cn2cccn2)cc1
",1.11902,0.478770586037,2.349595158893708
"C[NH2+][C@H]1CCC[C@H](Oc2ccc(CCOC)cc2)C1
",1.7587,0.855785990885,3.684779072437058
"CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12
",3.2202,0.5544011052910001,2.2121531592535675
"Cc1cc2oc(C(=O)NC[C@H](O)C[NH+](C)C)c(C)c2cc1C
",0.59326,0.771728656233,3.6594324254985526
"COc1ccc(-c2nc3nc(C)c(Cl)c(C)n3n2)cc1
",3.0701400000000003,0.718405110064,2.186096564622208
"NC(=O)Nc1ccc(/C=C/c2ccnc3ccccc23)cc1
",3.8958,0.742395805816,2.0079197514175267
"COCc1noc(CCNC(=O)c2ccc(C)c(N3CCNC3=O)c2)n1
",1.02652,0.7745624889139999,2.505662961397133
"Cc1cccc2c(=O)n(CCC(=O)NCC(=O)OC3CCCCC3)cnc12
",2.08712,0.788729867109,2.3282198679319284
"COc1ccc(/C=N\NC(=O)CSc2nc3ccccc3o2)c(OC)c1
",3.0874,0.385388373305,2.2263808740790445
"CNC(=O)C1CCN(C(=O)/C=C\c2cc(C)c(C)cc2C)CC1
",2.60966,0.8694473717200001,2.266399113633174
"O=C(N[C@H]1CCC[C@H](C2CC2)C1)c1ccccc1NCc1cccnc1
",4.3923,0.778393075118,2.8303070972131525
"CCS(=O)(=O)[N-]c1ccc(NC(=O)NCc2cccc(C(F)(F)F)c2)cc1C
",4.69042,0.6867521293950001,2.9769383138934327
"C=CCC[C@@H]([NH2+]C[C@@]1(O)CCc2ccccc21)C1CC1
",2.1286,0.735833941467,4.299098261440525
"CCC[NH+]1CCC(NC(=O)NC[C@H](O)[C@H](C)CC)CC1
",0.1499,0.552137600866,4.577544945282998
"O=C([O-])c1cn(C2CN(C(=O)c3c[nH]nn3)C2)nn1
",-2.5432,0.6794506993639999,3.674209466020889
"N#Cc1c(N)sc2c1CCN(C(=O)CCOCC(F)(F)F)C2
",2.05568,0.859385960796,2.7982525879559894
"Cn1cc(/C=C/C(=O)NCCNC(=O)c2ccco2)c2ccccc21
",2.3307,0.5359882164459999,2.2889012361766423
"O=C(C[NH+]1CCC[C@H]1c1cccs1)Nc1ccc(N2CCOCC2)cc1
",1.9432,0.848092065431,3.9216533246699066
"O=C(COc1ccc(Cl)cc1Br)Nc1nccs1
",3.5765,0.8969996839859999,1.9997104486163495
"O=C(Cc1noc2ccccc12)N1CCC(OCc2ccccc2F)CC1
",3.7172,0.669360738059,2.292406585012316
"CCOc1ccc(CNC(=O)[C@@H](C)n2nc(CC)n3c(cc4occc43)c2=O)cc1
",3.0807,0.501319352327,3.090751945286508
"CC1CCC(NC(=O)N[C@H]2CCCC[C@H]2CO)CC1
",2.4154,0.7359340202820001,2.9852527321107183
"CCCn1cc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cn1
",3.0718,0.8133984798289999,2.3057512361766435
"COc1ccc(-c2csc(CNC(=O)c3cc(C)no3)c2)cc1
",3.65012,0.755746179698,2.2141292834633437
"COC(=O)[C@H]1ON2CCCC[C@H]2[C@]1(O)C(F)(F)F
",0.6211,0.720240952914,4.165340798599862
"C[C@@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N[C@H]3CCCc4ccccc43)c2)CCS(=O)(=O)C1
",3.0029,0.654006912161,3.3402618720942066
"Brc1ccc(Nc2nc(-c3ccccn3)ns2)cc1
",4.1062,0.754248971119,2.220437954513528
"O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ncc(Cl)cc1Cl
",3.7455,0.448009980416,2.1772308741856925
"O=C(Cc1ccccc1F)N1CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1
",3.2418,0.708984917754,2.4408973391036413
"CCC(CC)NC(=O)[C@H](C)O/N=C(/N)[C@@H]1CCOC1
",1.005,0.416599965126,3.5966700891126884
"CCOC(=O)CCNn1cnnc1
",-0.2252,0.661643189261,2.8641170888861645
"COc1ccnc(N2CCc3cc(Br)sc3C2)n1
",2.8719,0.8440244025139999,2.7432896863469445
"C[C@H](C(=O)N1CCOc2cc(F)ccc21)n1nnc(-c2ccccc2)n1
",2.4658,0.722719737667,2.8837731757676344
"Cc1cccc(COc2cccc(NC(=O)NCc3cnn(C)c3C)c2)c1
",3.93764,0.672572441201,2.0809922955043554
"CCCC(=CC(=O)Nc1cc(C2CCOCC2)[nH]n1)CCC
",3.7688,0.731262908909,2.916562917626317
"Br[C@H]1CC[NH2+]C1
",-0.28300000000000003,0.474086054129,6.467389275314118
"Cc1cc2c(cc1F)C(=O)N[C@@]1(CCC[C@H](C)C1)N2
",3.19582,0.742391166537,3.998121066697225
"CCN(C(=O)CCc1c(C)nc(C)[nH]c1=O)[C@@H](C)c1ccc(F)cc1
",3.06814,0.864500460793,2.9603314564172685
"Cc1nc(NC(=O)C(F)(F)F)ccc1Cl
",2.54422,0.815469937953,2.3866739472062832
"Cc1ccc(N2CCCN(C(=O)C[C@@H]3CCCO3)CC2)nn1
",1.3928200000000002,0.8533839726010001,2.7421016684907293
"Cc1cnc(C(C)(C)NC(=O)NCc2cn3c(C)cccc3[nH+]2)s1
",2.56124,0.761728598619,3.8944771208671702
"C[NH+](Cc1ccc(Oc2cnccn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
",2.6831,0.833756429694,3.6557728704893653
"CC(C)C[C@@H](CNc1ccccc1C(N)=O)C(=O)[O-]
",0.6096,0.767097486299,2.9949891185162745
"Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1
",4.3838,0.6436565686469999,2.203753887530377
"CCOCc1ccccc1CNS(=O)(=O)c1ccc(C#N)cc1C
",2.8817,0.830847760053,2.208240840729399
"CCCC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1
",3.54302,0.77021283956,1.850756921795373
"Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC(=O)N1CCCC1
",3.51422,0.8468931227040001,2.0563099577367723
"C[C@@H]1C[C@H](CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCO1
",3.8406,0.6552464634049999,3.2403666329524423
"Cc1nc(-c2cccc(-c3noc(/C=C/c4ccccc4)n3)c2)cs1
",5.33892,0.48400168126,2.3210248328502385
"Cc1cccc(SCC(=O)N(C)CC(=O)NC2CC2)c1N
",1.40632,0.621702248511,2.304271960513141
"Cc1c([C@@H](C)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cnn1C
",1.59102,0.874679553966,2.5384991714366176
"CC1(C)CCCC[C@@H]1NC(=O)c1cccc2[nH]ccc12
",3.8665,0.827226086348,2.8187378946508765
"CCn1c(C(=O)NCc2ccccc2C)cc2sccc21
",3.96112,0.750223210582,2.1379520819706315
"Cc1ccc(N2C[C@@H](C(=O)N3C[C@@H](C)OC[C@@H]3C)CCC2=O)cc1C
",2.68224,0.825303291924,3.3135557057745566
"O=C(c1csc(C#CCO)c1)N1CC[C@@H]2CCCC[C@@H]2C1
",2.7442,0.8062460094830001,3.4081411458825968
"COc1ccccc1CN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CC1
",4.0336,0.651762610677,2.129932330987449
"COc1ccc([C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1
",1.1337,0.8801311471009999,3.4596442216199432
"C#CCN(C(=O)Nc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1
",2.494,0.8707704010420001,2.8796745626921822
"CC(C)n1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc2c1=O
",1.6072,0.885909218169,2.8117382231799173
"Cn1ncc2c([O-])nc(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)nc21
",0.4204,0.8904199540559999,6.041029911732084
"O=C(CSc1nc2ccccc2s1)NC[C@@H](c1ccco1)[NH+]1CCCCC1
",2.9077,0.5918095037359999,3.8581251866035338
"Cc1sc2nc(-c3cccnc3)nc(N(C)CC(=O)N(C)C)c2c1C
",2.89454,0.7141623118970001,2.5854057512268103
"Cc1nn(-c2ccccc2F)c2ncc3c(c12)C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C3=O
",5.34082,0.280588116472,2.6371051197852715
"Cc1ccccc1C(=O)Oc1cccc(O)c1
",2.91982,0.629133292667,1.678119466455943
"COc1cccc(-c2cncc(C3CC[NH+](C4CCCCC4)CC3)n2)c1
",3.2472,0.903337998642,3.4920137052478766
"O=[N+]([O-])c1cc(Cl)c(N2CCCCC2)c(Br)c1
",4.001,0.5895945718,2.2724168273397383
"Cc1ccc([C@H](C)NC(=O)CS(=O)(=O)[C@@H](C)[C@@H](C)O)cc1C
",1.66474,0.8391291530699999,3.394601563802801
"CCC[NH2+]Cc1cnc(-c2ccc(CC(C)C)cc2)s1
",3.482,0.759849756684,3.1796655929622872
"CN(Cc1nc2ccccc2o1)C(=O)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1
",1.7471,0.692033357806,2.9945500479546308
"O=C(Nc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1)c1ccco1
",4.5605,0.47764665247,2.2080435640551617
"CSC[C@H](C)NC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@@H]1C
",3.4646,0.903489886576,3.4225887543133275
"C[C@H](c1ccccc1)[C@@H]1OCC[C@H]1CO
",2.1875,0.823593720924,3.410753571912758
"Cc1cscc1C(=O)[C@H]1CCOC2(CCCC2)C1
",3.97862,0.7289712787579999,3.921571271972644
"C[NH+](C)C[C@H]1CSCCCN1C(=O)c1ccc[nH]c1=O
",-0.5329,0.819817620246,4.000340294882226
"CN(CCN1CCOCC1)C(=O)CCc1ncc(-c2ccccc2)o1
",2.0648,0.773579296831,2.2444714679996154
"O=C(C[C@@H]1COc2ccccc2NC1=O)NCc1cccs1
",2.4017,0.910241350399,2.8004761877215003
"Cc1nc(CN2C(=O)[C@H](C)NC(=O)C23CCCC3)sc1C
",1.91964,0.91313286789,3.8025534757987383
"Cc1c(C[NH2+][C@H](c2ccccc2)c2cc3ccccc3o2)cc(C#N)n1C
",3.8044,0.573117525767,3.660560985420103
"CS(=O)(=O)c1cc(C(=O)NC2COC2)ccc1Cl
",0.8721,0.91001003542,2.1221336952226832
"CCOC(=O)C(C)(C)N(C)Cc1c(N)ncnc1OC
",0.8409,0.785219990651,2.876704184360958
"C[C@H]1CN(C(=O)C(=O)NC[C@](C)(O)c2ccsc2)c2ccccc21
",2.2221,0.8412706040989999,3.5966385826259684
"CCCCN1C(=O)c2ccc(C(=O)NCCn3cccc3)cc2C1=O
",2.3142,0.7881978507449999,2.233981463695603
"O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cncc(Br)c1
",3.9518,0.774332649589,2.2501346527934807
"CNC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)s1
",2.1466,0.8489986603499999,1.9641770772371991
"Cc1nc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)CC(C)C)CC2)cn1C
",2.10702,0.7183274243979999,3.0289676251212594
"CCOC(=O)[C@@]1(CO)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
",-0.4383,0.51793208352,3.720166038560452
"O=C(CCCN1C(=O)CCC1=O)N1CCN(C(=O)c2ccccc2F)CC1
",1.0393,0.730634088527,2.1279083505019902
"C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O
",4.0084,0.175920986039,2.282635842692942
"O=C(Nc1cn[nH]c1)c1ccc(SCc2ccccc2)cc1
",3.9543,0.677512230017,1.984143475529951
"CC(C)[C@H]([NH3+])c1noc(Cc2ccc(F)c(F)c2)n1
",1.8776,0.926039578738,3.4416665114852965
"Fc1ncc(Br)cc1Cl
",2.6366,0.597991192178,2.497883776456326
"CCc1nn(C)c2c1[nH]c(=S)n2[C@@H](C)CCOC
",2.59229,0.84570073707,3.6240764246977726
"Cc1nc(-c2ncc(Cl)cc2Cl)sc1[C@H](C)[NH3+]
",3.12322,0.910985430291,3.711904769816772
"CC1CCC(C[NH+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)CC1
",0.8955,0.849999379632,4.356375357736318
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1cc(C(=O)N(C)C)ccc1F
",3.01504,0.879489567465,2.829394950035152
"CN(C)C(=O)N1CCC(C(=O)NCCC[NH+](C)C)CC1
",-0.9692,0.670654652966,3.1433260518016937
"Cc1cc(NCC(=O)Nc2ccccn2)ccc1[N+](=O)[O-]
",2.34882,0.649851146451,2.020119239728128
"CC[C@@]1(C(=O)[O-])CCN(C(=O)N(C)CCc2cccs2)C1
",1.1944,0.830722721388,3.459478256338265
"CC(C)C1C[NH+]([C@@H](C)c2ccc(C[NH3+])cc2)C1
",0.6602,0.780887970089,4.56170343202413
"CN(CCc1cccs1)C(=O)c1cccc(-n2ccnc2)c1
",3.2485,0.71357683477,2.2745945110329107
"C[NH+](C)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
",0.9291,0.840301610264,3.863764984223392
"CCOc1cccc(C[NH+]2CCCC[C@@H]2[C@@H](O)CC)c1O
",1.4992,0.752307418398,4.4849162551000905
"CC(C)CC1(CN2C(=O)CNC(=O)[C@@H]2C)CCCC1
",1.9398,0.849959932353,3.449753197875829
"C[C@H]([NH2+]Cc1cccc(-c2ccccn2)c1)c1ccsc1
",3.6347,0.745030285148,3.4254888749743566
"O=C(CSc1nnnn1Cc1ccccc1)NC[C@H]1COc2ccccc2O1
",1.7697,0.612141070716,2.696517659140872
"COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)cc1
",3.342,0.7969383360969999,2.0528083508815875
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](N2CC[NH+](C(C)C)CC2)C1
",-2.7802,0.60224931056,5.859807043185096
"CCc1[nH+]ccn1[C@H]1CCCN(C(=O)CCCc2cccs2)C1
",3.1125,0.790643946408,3.7810010528484153
"C[C@H](c1ccc(Cl)cc1)N(C)c1cccc(F)c1C#N
",4.54818,0.791977800289,2.652312292884224
"C/C=C(/C)C(=O)NCCc1ccccc1
",2.3115,0.748581975464,1.8906441078149052
"Cc1ccc(-c2nc(COC(=O)[C@@H]3CC=CCC3)no2)cc1
",3.44452,0.6252573779070001,2.8085004665676543
"Cc1cc(OC(=O)[C@@H](C)Cl)cc2c1C(=O)/C(=C/c1ccccc1)O2
",4.14392,0.349854443463,2.9574874248519727
"CCc1nsc(N[C@@H](CC)CS(=O)(=O)c2ccccc2)n1
",2.7649,0.8424907331199999,3.0350697682746057
"C[C@H]1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C(C)(C)CO1
",2.4043,0.908343580898,3.5976025819522697
"COc1ccc2cc(/C([O-])=C(/C#N)C(=O)N3CCCC3)c(C)nc2c1
",1.7692,0.4875517340510001,2.8187039834293888
"C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](OC2CCC2)C1
",-1.2101,0.671785799855,4.9057625484157565
"N=C1NC(=O)/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)S1
",4.05767,0.792032257457,2.4351034093374704
"C[C@@H](NC(=O)[C@H]1CCOc2ccccc21)c1cccc(C#N)c1
",3.3017800000000004,0.929591487129,2.9252678039842763
"O=C(NCC1CC1)c1ccc(S(=O)(=O)N2CCC3(CCO3)CC2)cc1
",1.77,0.870285851655,2.7174787027003973
"COc1ccc([C@H](C)N(C)C(=O)c2cc3ccccc3c(=O)[nH]2)cc1
",3.3699,0.7792112980879999,2.5342228785245715
"CSc1nc(OCc2cccc(F)c2)c2ccccc2n1
",4.0698,0.51741751355,2.0841016279983737
"O=C(COc1ccccc1[N+](=O)[O-])N[C@@H]1C[C@H]1c1cccc(Cl)c1
",3.2993,0.631235975634,2.8065547675385094
"CC(=O)OC1CC[NH+](Cc2ccc(Oc3cnccn3)cc2)CC1
",1.3793,0.8491518215899999,3.4589233534405683
"CCn1cc(C(=O)NCc2ccnc(OCC(F)(F)F)c2)cn1
",2.1691,0.885143052591,2.429392657589218
"C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1
",2.8873,0.894192571144,4.054176703358964
"COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCc4ccc(Cl)cc4)C3)n2)cc1
",3.9314,0.621168188011,2.6239155651960093
"COc1cccc(-n2c(=O)c3ccccc3n3c(SCn4nnc5ccccc5c4=O)nnc23)c1
",2.8967,0.341678035997,2.582984198535934
"Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccc(NC(=O)C2CC2)cc1
",3.59912,0.65502432603,2.2531213317776344
"Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12
",2.49762,0.8547923184980001,1.9562320806661404
"Cc1c(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cnn1C
",1.59332,0.910113385516,2.8113994872498353
"Cc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1
",4.48974,0.34855410568800005,2.2176734685297728
"C[C@H]1CCN(C(=O)c2ccccc2CSc2ncn[nH]2)C[C@H]1O
",1.9399,0.841101331672,3.2186258459423183
"O=C(NCC(=O)N1CCC[C@@H]1c1ccncc1)c1ccc(Cl)c(Cl)c1
",3.4819,0.8667235111399999,2.541027329847898
"C[C@@H](CS(C)(=O)=O)N(C)C(=O)NCc1ccccc1C[NH+]1CCCC[C@H]1C
",1.2184,0.736787653459,4.418564536109171
"C[C@H](C(=O)NCc1ccc(N2CCCC2)cc1)n1cncn1
",1.7557,0.920299813572,2.544385081952271
"O=C1[C@@H](Sc2nc3ccccc3[nH]2)CCN1c1ccccc1Cl
",4.1139,0.7486145681209999,2.8082612135832026
"C[C@H](Cn1cccn1)OC(=O)C(C)(C)c1ccc(F)cc1
",2.9317,0.788172857982,2.9052954977175744
"CC[NH+]1CCN(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)CC1
",-0.1008,0.7008959583,4.1705031695012025
"CCc1ccccc1S(=O)(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)CC2
",3.9304,0.63497568211,2.1573219754931103
"Cc1cc(S(=O)(=O)NCC[NH2+][C@@H](C)C2CCC2)c(C)s1
",1.39524,0.754587736604,3.898290661182591
"COc1ccc(N2C[C@H](C(=O)N[C@@H](c3cccs3)C3CCCC3)CC2=O)cc1
",4.1573,0.764186492315,2.9902643247018528
"C[C@H]([NH3+])[C@@H](C)Oc1ccccc1
",1.0843,0.726052354069,3.3100437182924054
"O=C(NCCNc1cnccn1)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
",2.6163,0.715893277586,2.8080360257643733
"CN(Cc1ccco1)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1
",2.35668,0.924873175058,2.4257320054074127
"COc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC
",3.9173,0.461615332659,2.0082639452067426
"CCc1nc2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2o1
",3.5117,0.751633405796,2.3930815831397965
"COc1ccc(Cl)cc1[C@H](O)[C@H]1CSCCS1
",3.2306,0.910962637902,3.602057549913935
"c1cn(C2CCN(Cc3cnc(-c4ccsc4)s3)CC2)c[nH+]1
",3.3243,0.721742912079,3.5562779026413027
"N#Cc1c(CCc2ccccc2)cc(-c2ccccc2)[nH]c1=O
",3.69878,0.776282436623,2.1004001633297467
"C[NH+](CCNC(=O)[C@@](C)(N)C(F)(F)F)C1CCCC1
",-0.1604,0.6771037965819999,4.807269142367127
"CC[C@H](C)[C@H]([NH3+])C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",-1.3701,0.6971979761210001,4.966774699732387
"O=C(c1ccccc1)[C@@H]1CN(c2ccccc2)C[C@H]1C(=O)c1ccccc1
",4.5048,0.604702026399,2.6956282510449903
"Cc1nonc1NC(=O)c1cccc(C(F)(F)F)c1
",2.64912,0.908003364401,2.1973563399742218
"CCCCC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1
",2.1155,0.838629990528,2.4581433246624234
"O=C(CCc1ccccc1O)Nc1ccc(C(=O)NCc2ccccc2)cc1
",3.8935,0.567748324368,1.7340160916712095
"O=C(CNc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)Nc1ccc(F)c(Cl)c1
",5.3938,0.420983983658,2.2538239182714492
"[NH3+]Cc1cc(F)c(OCCSc2ccccc2)c(F)c1
",2.8778,0.652037996954,2.7208987913428544
"O=C(NC[C@@H]1CCCO1)NNC(=O)c1cc(-c2ccco2)nc2ccccc12
",2.6178,0.601750258314,2.779185850103598
"[NH3+][C@@H](c1ccccc1)[C@H](SC[C@H](O)CO)c1ccccc1
",1.7973,0.735603418636,3.63235591611704
"CC[C@@H](NC(=O)NCc1cc(C(=O)OC)c(C)o1)c1ccncc1
",2.72012,0.790079687845,2.8022782400069666
"Cc1cc(C[NH+]2CCC(c3cnn(C)c3)CC2)c(C)n1CC(C)C
",2.4569400000000003,0.895825754401,3.8596240783872617
"Cn1cc(C(N)=O)c(NC(=O)c2cn(-c3ccccc3Cl)nn2)n1
",1.0054,0.7407216600759999,2.53127574314042
"Cc1noc(C)c1CC(=O)NCc1ccc(NC(=O)C(C)C)cc1
",2.74484,0.848786923854,2.01581042636764
"O=C(CCc1ccccc1)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
",-0.0151,0.8297367557719999,2.6053275133584504
"Cn1c[nH+]c2c1CCN(c1nn3cc(C(C)(C)C)nc3s1)C2
",1.8036,0.6924281721050001,4.005426831132167
"COC(=O)Nc1ccc(C[NH2+][C@@H](C(N)=O)c2ccccc2)cc1
",1.1549,0.7552511315579999,3.2411533764375715
"COc1ccc(/C=C/c2ccnc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1
",3.0386,0.627568048667,2.280333754045815
"C=CC(=O)NCCC(=O)N[C@H](c1ccc(Cl)cc1)c1noc(C)n1
",1.92932,0.749390066284,2.9796412710058178
"COc1cccc([C@H]2CCCN2C(=O)Nc2cnccc2C)c1
",3.76762,0.910824221519,2.5140680187183677
"CCc1cccc(NC(=O)N2CCO[C@@H](CC(=O)[O-])C2)c1
",0.6217,0.897768306805,2.966538347153353
"CCC1(CC)CC[NH+](Cc2ccc(OC)c(Br)c2)C1
",3.0527,0.8674447936920001,4.112157819959116
"CC[NH+]1CC[C@H](N(C)CC(=O)NC(=O)Nc2ccc(C)c(C)c2)[C@H](C)C1
",1.19654,0.7473151583600001,4.235219163263375
"C[C@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)CN1CC[NH+](C)CC1
",1.5813,0.753624711546,3.784176497739346
"CC[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1
",2.04658,0.634319879448,3.933811319976302
"Cc1cccc(O[C@H](C)C(=O)N(C)Cc2nc(C(F)(F)F)cs2)c1
",3.89622,0.78748635977,2.8636648689922186
"CCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+](C)C
",0.2706,0.758418901441,3.1317693055154674
"CN(C)S(=O)(=O)c1cccc(Cn2ccnc2S(C)(=O)=O)c1
",0.5852,0.807376509313,2.4441914145531194
"CNC(=O)c1ccc(NC[C@H](O)COC)[nH+]n1
",-1.3255,0.6057515594539999,4.129398457997231
"Cc1cc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)ccc1Br
",5.23862,0.552456818238,2.1490539599827643
"CC(=O)N(c1ccccc1)c1nc(CN2C(=O)N[C@@](C)(c3cc(C)oc3C)C2=O)cs1
",4.00474,0.586052483523,3.1749116045754238
"CC(C)N(C(=O)c1cc(NC(=O)c2cccc3ccccc23)c(=O)n(C)c1)C(C)C
",4.0498,0.67073171853,2.343216997090911
"CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1SCC(F)(F)F
",5.1237,0.642775759356,2.4425600276227404
"CCn1nc(C)c(NC(=O)NCC(C)(C)Cc2ccccc2)c1C
",3.91024,0.816415321769,2.298383153640369
"O=C(N[C@@H]1CCCNC1=O)c1c(-n2cccc2)sc2c1CCCC2
",2.426,0.8989117953210001,3.114767303480805
"CC/[NH+]=C(/NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1)N1CCC[C@H](C)C1
",-1.8866,0.461369871828,5.401166406536865
"COc1cccc(-c2nnc(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)o2)c1
",1.3553,0.841581176856,2.7160461536390788
"C[C@@H]1C[NH+](CCOc2ccc(-c3n[nH]cc3-c3ccc(Cl)cc3)c(O)c2)C[C@@H](C)O1
",3.1736,0.555529465823,4.338209186858082
"C[C@H]1CC(C(=O)N2CCC[C@H](COc3ccccc3)C2)C[C@H](C)O1
",3.5076,0.82813551767,3.182383427434087
"Cc1ccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)cc1
",4.25352,0.438474806111,2.304450180013504
"CCc1ccc(NC(=O)CSc2ccc(N)cc2C)cc1
",3.87042,0.629850287681,1.85596252525616
"C[C@@H]1CC[C@@](C#N)([C@H](O)c2ccc3c(c2)CCCN3C)C1
",3.43238,0.885978707751,3.9067571938223855
"Fc1ccc2c(c1)[C@@H]([NH2+]Cc1ccn(C3CCCC3)n1)CCS2
",3.4378,0.911164076897,3.924334699096813
"CCCOc1c(Cl)cc(C(=O)N2CCC(C(=O)N(C)C)CC2)cc1OC
",3.0778,0.7490422091399999,2.1625248307421003
"O=C1[C@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccc(F)c(Cl)c1)[C@@H]1C(c2cccc([N+](=O)[O-])c2)=NO[C@H]31
",3.5619,0.390137729009,4.731229996642901
"O=C(/C=C/c1cccc(C(F)(F)F)c1)NCC1(N2CCOCC2)CCCCC1
",3.8699,0.7439031594959999,2.6021246600472794
"Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)cc1
",4.59432,0.651509040241,2.4866225772226382
"COc1ccc([C@@H]2CC(=O)[C@H]3C(=NC(=O)C[C@H]3C(=O)Nc3cccc(C)c3)C2)cc1
",3.69252,0.8189802200599999,3.4717027990112976
"O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ncccn2)CC1
",3.1199,0.632336987697,2.1532615022469805
"C[C@H](Nc1nc2nonc2nc1NCc1ccccc1)c1nccs1
",3.2545,0.535672868998,3.16956428630598
"CCc1cc(=O)[nH]c(-c2ccc(N3C[C@H](C)S[C@@H](C)C3)nc2)n1
",2.7245,0.932840181168,3.6149533445975095
"CC(C)CCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1
",3.4465,0.7171555807690001,3.858036204133596
"CC[C@@H](CSC)[NH+](C)CC(=O)N1CCCc2cc(OC)ccc21
",1.6307,0.8281294803,4.048383625662597
"CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1
",3.1255,0.7244486483849999,3.8156264477304314
"C[C@H](Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)Nc1ccccc1
",4.2178,0.664048112273,2.560316417372764
"C[C@@H]1CCC[C@H](N2CCOC[C@@H]2C[C@H](O)c2ccco2)C1
",2.9826,0.91751777065,3.83700133135392
"Cc1ccc(O[C@H](C)C(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)cc1
",2.23432,0.8949990263,3.1145503104169463
"COc1ccc2c(C/C(=N/N)c3ccccn3)ccnc2c1
",2.5439,0.454583776593,2.4615219148790644
"CC(C)Cc1ncc(C[NH+](C)[C@H](CO)C(C)(C)C)s1
",1.7633,0.8418523420039999,4.606164834674819
"COc1ccc(NC(=O)N[C@H](C)c2c(C)noc2C)c(OC)c1
",3.1913400000000003,0.870691379493,2.6711373493876973
"C=CCN(C(=O)C[NH+]1CCCC1)c1ccccc1
",0.8843,0.77725019559,3.672236136051087
"COC(=O)c1ccccc1NC(=O)Cn1ncc2c1-c1ccccc1OC2
",2.8678,0.7154705988760001,2.2518579145007434
"C[C@@H](CCn1cncn1)[NH2+][C@@H](C)c1ccc(-c2ccc(F)cc2)cc1
",3.1874,0.708021502923,3.6194229734807903
"CCCCN(C)C(=O)[C@@H](C[NH3+])CC(C)C
",1.1491,0.6888337770559999,3.5057687341019736
"Cn1ncnc1NC(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
",1.7413,0.8985700678280001,3.023804879434264
"O=C(CSCc1csc(-c2ccccc2F)n1)NC[C@@H]1CCCO1
",3.4776,0.7972487108030001,2.7541204902939924
"CC(C)c1nn(-c2ccccc2)c2c1[C@@H](c1ccc(CO)o1)CC(=O)N2
",3.5551,0.7350891864129999,3.344083495933956
"COC(C)(C)c1ncc([C@H](C)O)c(C)n1
",1.71982,0.8313436173440001,3.3579273139836303
"CN(C)C(=O)c1ccc(N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)nc1
",2.0414,0.7376770593,2.8979209118103704
"C[C@@H]1CCc2ccccc2N1c1ccc(N)c(N)[nH+]1
",2.1379,0.822850163375,3.776210988802851
"COCCOCCN1CCN(C(=O)c2ccc(C)s2)CC1
",1.47732,0.722347804165,2.1470374665860152
"CCN(c1nc2c(Br)cccn2n1)C1C[NH2+]C1
",0.2637,0.905343473698,3.972138697225172
"Cc1nn(CC(=O)OC(C)C)c(C)c1C[NH+]1CCC[C@H]1CO
",-0.00886,0.7463863235379999,4.514983556029367
"Cc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1
",3.3509,0.662246557271,2.0283190342578337
"O=C(Cn1c(-c2cccs2)noc1=O)NCCc1c(F)cccc1F
",2.2019,0.728642808592,2.4571873141831433
"COCC[C@@H](C)C(=O)Oc1ccc(N(C)C(C)=O)cc1
",2.2473,0.593126694652,2.6753752765672054
"COc1ccc([C@@H](O)CNC(=O)NCCn2cccc2)cc1
",1.5295,0.732710770033,2.6242945599742478
"COc1ccc(CNC(=O)N2CCC[C@H](O)C2)cc1
",1.3615,0.8756456235660001,2.260293040084901
"CCc1nc([C@@H](C)NC(=O)c2c(O)cc(Cl)cc2Cl)cs1
",4.2089,0.837972473858,3.003330497019544
"Cc1ccc2cc3c(nc2c1)N(N)CC3
",1.77942,0.662269170342,2.5510787359774407
"Cc1cc(C)cc(CN2CCO[C@@H](CC(=O)[O-])C2)c1
",0.6442399999999999,0.8135333649050001,3.0533267604525847
"CCO[C@@H](C)c1ccc(-c2ccc(NC(C)=O)nc2)cc1
",3.8045,0.8804062142560001,2.4759949312472274
"CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](O)CCC[C@@H]21
",2.1568,0.709131136062,3.3331125230103766
"CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",3.7309,0.7607886862209999,3.16080968830627
"C=CCNc1scc(-c2ccco2)[n+]1/N=C/c1cccs1
",3.8372,0.413021669382,3.5402967221691424
"C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccnc1
",1.6912,0.688380467229,3.4014286259083137
"CCCCCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.1171,0.8135258519699999,2.5676449050097108
"Cc1ccn([C@H](C)CC(=O)Nc2ccc(Cl)cc2F)n1
",3.57382,0.91412919361,2.694167957219888
"CCC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](O)c1ccc(Cl)cc1
",1.8906,0.874085715016,3.1249114248818257
"COc1cc(C)c(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1OC
",3.25794,0.702985573761,2.174060113828917
"CC(C)C[C@H](C)CC(=O)N(C)[C@@H](C)c1ccccn1
",3.6733,0.7621335471230001,3.0709516763037787
"Nc1noc(-c2cccs2)c1Cl
",2.6387,0.767538018052,2.817388620231368
"C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccccc1I
",2.51022,0.342483649419,2.655271641105701
"COC[C@](C)(NC(=O)c1cnn(C2CCCCC2)c1)c1ccccc1
",3.6799,0.848095312015,3.0041639224806183
"CCC[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C2CC2)CCO1
",2.06,0.752130712844,3.565845800602351
"COc1ccccc1NC(=O)CN1C[C@H]([NH3+])[C@@H](C)CC1=O
",0.1126,0.847708309355,3.3592534213967937
"COC(=O)c1sccc1S(=O)(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.34,0.389895721631,2.6152026682302214
"Cc1c(CC(=O)N(C)C2CCCCC2)c2c(n1C[C@H]1CCCO1)CCCC2=O
",3.82812,0.7487592954090001,3.187827346351253
"C[C@@H]1CCCC[NH+]1CCNC(=O)C1(O)Cc2ccccc2C1
",0.0898,0.7582890597579999,4.470363775809586
"CC(C)[C@@H](NC(=O)N(C)Cc1ccccc1F)c1ccccn1
",3.7594,0.886106934948,2.665935151585499
"Cc1csc(C2([NH2+]CCOc3ccc([N+](=O)[O-])cc3)CCCC2)n1
",2.77142,0.471052222081,3.364329125060252
"CC[C@@H](CCO)CNC(=O)c1c(C)noc1C
",1.42984,0.796452398933,2.8541415591144297
"Cc1ccc(C(=O)N2CC[NH+]=C2N2CCCCC2)cc1C
",0.68174,0.8389151283059999,3.0577174665860154
"CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)[O-])C1=O
",1.4191,0.79418884271,2.7684157689732825
"COCCCN(C(=O)[C@H]1CCCc2ccccc21)[C@@H]1CCS(=O)(=O)C1
",2.1587,0.7273665361310001,3.2132576972077675
"CSC[C@@H](C)NC(=O)NNC(=O)NCc1ccc(Cl)cc1
",2.1049,0.62649432796,2.7476689725186367
"CCC[NH+](C)CCC(=O)Nc1cc(N)ccc1C
",0.83052,0.665439134748,3.6900095487166102
"NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
",2.0219,0.387817495427,2.313772938248581
"O=C(CCc1cccc(F)c1)OCC(=O)N1CCCC1
",1.9239,0.7782058429109999,1.808267212395485
"COc1ccc(OC)c(CN(C)C(=O)[C@H]2CC(=O)N(C(C)C)C2)c1
",1.9191,0.80213089082,2.6782712595247613
"CCN1C[C@@H](C(=O)N[C@H](C#N)c2ccccc2C)CC1=O
",1.5443,0.920183192887,3.06894732060104
"Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)(C)CO
",2.80412,0.904620195573,2.3105877499868264
"COCc1cccc(C(=O)N(C)[C@H](C)c2ccccc2Cl)c1
",4.3196,0.7874959499240001,2.3817936412208702
"COc1c(C)cnc(CNC(=O)NCc2nc3ccccc3n2C)c1C
",2.59314,0.736755440414,2.3722785937839994
"Cc1ccc(C[NH2+]Cc2cccn2C)c(N(C)C)c1
",1.6631200000000002,0.873820466321,3.3583003223343866
"C[NH+]1CCC(Nc2ncc(N)cc2Br)CC1
",0.5153,0.757364592228,4.060123859963717
"O=C(c1ccc(F)cc1F)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
",5.1656,0.552499329517,2.4305191430135427
"COC(=O)c1cnc(NN2C(=O)C=CC2=O)nc1C(F)(F)F
",0.5339,0.653585747831,3.09833065836016
"CS(=O)(=O)c1ccc(Nc2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1
",4.8493,0.564285190852,2.086655192607253
"C[NH2+]CC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
",0.6044,0.8722816502449999,3.4589023084758104
"COc1ccccc1[C@H]1CN2C(=O)N(c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21
",5.006,0.439504724844,3.2416307988965998
"O=c1[nH]c([O-])nc(/C=C/c2cccc(OCc3ccccc3F)c2)c1[N+](=O)[O-]
",2.6402,0.5148880433209999,2.8706708358019037
"CN[C@@]1(C(N)=O)CC[C@H]([NH+](C)C2CCOCC2)C1
",-1.3239,0.617076906235,5.083763106292171
"CCN(CC)C(=O)c1ccccc1SCCOC
",2.9071,0.557049833037,2.030652964453454
"CC[C@H]1c2ccccc2CCN1C(=O)CCSCC(=O)OC
",2.8187,0.59298767033,2.7707755596197625
"COc1cc(/C=C(\C#N)c2nc(C)cs2)cc(Br)c1OCC(=O)N(C)C
",3.7538,0.626325229826,2.667757333450659
"Cc1ccc([C@H](C[NH3+])N2CC[NH+]3CCCC[C@@H]3C2)cc1
",0.03102,0.8246811375929999,5.0267192847102615
"COCCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(O)c(OC)c1)N2
",3.9936,0.46004717059,3.4043461853103603
"Cc1cc(Br)ccc1NC(=O)CNC(=O)Nc1ccccc1
",3.51772,0.7611306464650001,1.6830427120254663
"CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1
",4.68234,0.696993283504,2.8843238069542525
"CC(C)(C)n1cc(C[NH+]2CCC[C@H]2c2cccc3c2OCCO3)cn1
",2.3293,0.931885048336,4.489803742711558
"Cc1ccc(NC(=O)Cc2coc3cc(C)ccc23)c(Cl)c1
",4.88424,0.715790269718,2.0042087169882454
"CCOc1ccc(CC(=O)NCc2nc(C)c(C)s2)cc1
",3.0175400000000003,0.882667748062,2.0141982488545938
"C/[NH+]=C(/NCC(=O)N1CCCCC1)NC(C)C
",-1.3471,0.44711463534,3.11149375041666
"COC(=O)c1ccc(N[C@@H]2CC[NH+](C3CC3)C2)c(F)c1F
",0.9829,0.8260588697910001,4.373157134924647
"COC(=O)[C@H](C)CSc1cccc(F)c1C#N
",2.59858,0.6093796413520001,2.892447244733159
"C[NH+](C)[C@H](CNC(=O)c1cccc(NC(=O)NC2CC2)c1)C1CCCCC1
",1.7937,0.59249579876,3.3138164821500924
"COCc1cccc(NC2=[NH+]CCCCC2)c1
",1.298,0.834503211153,3.2698819664559413
"C[C@@H](Nc1ncccc1C#N)C(C)(C)C
",2.79978,0.798577520537,2.9035688820309686
"C[C@H](Sc1nnc2ccccn12)C(=O)NCc1ccc2c(c1)OCO2
",2.255,0.708327146084,2.7149085747461594
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(C)C)CC1
",3.13942,0.82844650333,2.1881214702903553
"Cc1ccn2nc(N[C@@H](C)CS(C)(=O)=O)nc2c1
",0.8827200000000001,0.904232537906,3.206812688434036
"C[C@@H]1C[C@@H](NC(=O)C=C2CCCCC2)CC[NH+]1Cc1ccccc1
",2.6291,0.8164967081710001,4.376786857916647
"CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2s1)C(N)=O
",2.5311,0.886394181816,2.8114050851431376
"C[C@H](Cc1cccs1)Nc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
",3.5916,0.578355345754,2.6481540149782616
"Cc1ccc(C2=NN=C[C@@H]2C[NH+]2CCCCCC2)cc1C
",2.16704,0.884262302089,4.4428740557903685
"Cc1cc(C(=O)NCc2ccc[nH+]c2N(C)Cc2ccccc2)no1
",2.3635200000000003,0.749976475661,3.049357005407411
"CC[C@@H](CCO)NC(=O)Nc1cccc(N2CCC(C)CC2)c1
",3.2054,0.7428610139190001,2.6129320746624227
"Cc1[nH]nc2c1N[C@@H](c1cccc(NC(=O)c3ccccc3Cl)c1)NC2=O
",3.47792,0.5455947605579999,2.994601260529608
"CCOC(=O)[C@]1(C[C@@H]2CC(c3ccccc3F)=NO2)CCC[NH+](C(C)C)C1
",2.3454,0.775383442638,4.480799107725322
"COC(=O)c1sccc1S(=O)(=O)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
",3.0262,0.55650570016,2.48640991152657
"Cn1ccnc1[C@@H](NC(=O)CCOc1ccc(Cl)cc1)c1ccc(Cl)cc1
",4.4016,0.608107162787,2.521001660130008
"CC(C)(C)OC(=O)NCCC(=O)NCc1ccoc1
",1.8106,0.859000658181,2.1875655115718544
"CCn1ncc(CN(C)C(=O)Cn2cc(C)c(N)n2)c1C
",0.95714,0.90174351445,2.7035950374362194
"C=CCn1c(SCC(C)C)nnc1-c1ccc(Cl)cc1
",4.5326,0.554508918974,2.2025314547320956
"CCN(Cc1cccs1)C(=O)CN1CCC([NH3+])CC1
",0.8029,0.8825414044329999,2.9108438153193887
"Cc1sc2ncnc(S[C@@H](C(=O)C3=c4ccccc4=[NH+]C3)c3ccccc3)c2c1C
",2.2753400000000004,0.390670025867,3.8003214007397776
"CCN(Cc1noc(CC(C)C)n1)C(=O)Cn1nc([O-])ccc1=O
",-0.0529,0.7169831771349999,3.1070488879061022
"CC(C)CN(CC[NH+](C)C)[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-2.2379,0.589465000603,5.366340000039561
"Cc1ccsc1C[NH+]1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1
",1.48722,0.915495927963,4.393786717378574
"CO[C@@]1(C)C[C@H](NC(=O)c2cnc(-c3ccoc3)s2)C1(C)C
",3.3365,0.921039394654,3.9553560654871216
"O=C(Nc1cccc(CS(=O)(=O)c2ccccc2)c1)[C@@H]1CCOC1
",2.6355,0.9010780564,2.4553465772505128
"C[C@H]1C[C@H](N[C@@H]2CCCc3cc(F)ccc32)[C@H](C)C[NH+]1C
",2.1043,0.856395375376,4.6753169293075665
"C[NH2+][C@H](Cc1ccccc1)[C@H]1CCO[C@@H]1C
",1.2159,0.820644203144,4.191407794444573
"CC1(C)CCSC[C@]12CC(=O)N[C@H]2Cc1ccccc1
",3.2671,0.8901528502030001,4.210813478108871
"Cc1ccoc1C(=O)N[C@@H](C)c1nnc2n1CCCCC2
",2.39692,0.941207069273,2.9675997682746047
"CCN1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1
",2.2714,0.8561099162360001,2.3190858992778303
"Cc1nc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#Cc4ccccn4)c3)CC2)cn1C
",2.56272,0.598782723136,2.65201469515262
"CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2c(C)nn3CC)cc1
",3.07652,0.450609190144,2.4098936430303053
"O=C(NNC(=O)c1cc(F)ccc1Br)Nc1cn[nH]c1
",1.7778,0.630804942512,2.4174559052815483
"CC[C@H]1CC[C@@](C#N)([C@](C)(O)Cc2ccccc2)C1
",3.700180000000001,0.868620078691,3.848631282750752
"Nc1cc(Br)ccc1SCC(F)(F)F
",3.6857,0.64442722025,2.4720810014925547
"COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)c1
",4.56228,0.427729265136,2.146866973914662
"CC[NH2+][C@@H](c1ccc(-c2cc(F)cc(F)c2)s1)C1CC1
",3.7277,0.840504589984,3.7756543058712353
"CN1C(=O)/C(=N\Nc2ccccn2)c2cc(Br)ccc21
",2.6367,0.858087382297,2.357269641545283
"COc1nc(C)c(CNCC[NH+](C)C)s1
",-0.30578,0.681978135687,4.0191807735881575
"C=CCN1C=CC=CC1=C1SC(=S)N(C)C1=O
",2.2596,0.434449957145,3.509069855162978
"Cc1nc(C)c(C(=O)NCc2cccc(NC(=O)CC(C)C)c2)o1
",3.20604,0.8392643122169999,2.2443789578361724
"N#Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c1
",4.40276,0.8455358691249999,2.2338629043244658
"COc1ncnc(N(C)c2ccc(F)cc2)c1N
",1.9744,0.904100109108,2.347439118299608
"COc1ccc2c(c1)[C@@H](C(=O)NC(C)(C)c1nnc(N)s1)CC(=O)N2
",1.6062,0.767636326502,3.3467810629488444
"Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1
",4.24632,0.325023163482,2.336995137168831
"O=C(Nc1ccc2c(c1)OCO2)c1cccc(OCC(F)F)n1
",2.7065,0.912211801926,2.340553059687119
"CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2NC(=O)c2ccccc2)c1
",4.2481,0.609365944422,1.8018905625468664
"COc1ccc(O)c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1
",1.1773,0.93506959174,2.976301311435371
"N#Cc1ccc(C[NH2+][C@H]2CCO[C@]3(CCOC3)C2)cc1
",0.95978,0.9050878823,4.806654814827461
"C[C@H]1CCCC[NH+]1Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
",3.0096,0.509653219258,4.1725898666434125
"[NH3+][C@H]1CC[C@H](Oc2ccc(F)cn2)C1
",0.7625,0.773362423452,3.986081169150133
"CCC(=O)Nc1ccc(Cl)c(NC(=O)CCCO)c1
",2.3995,0.7506549191240001,1.8163927305067664
"COc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc(OC)c1OC
",3.955,0.8055778655020001,1.8409988889109488
"Cc1[nH+]c2ccccc2c(C)c1CC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1
",4.84334,0.45647185172,2.749304599538794
"CCOc1cccc(NC(=O)N[C@@H](COC)c2ccc(F)c(F)c2)c1
",3.8727,0.771156668404,2.5120136477553405
"COc1ccc(C(=O)N(C)C)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
",3.8529,0.638276882734,2.2922555885497817
"O=[N+]([O-])c1ccccc1SN[C@H](N1CCOCC1)C(Cl)(Cl)Cl
",3.22,0.357025413254,3.409952279304097
"C[C@@H]1CC(C(=O)N2CCN(c3ncnc4ccsc34)CC2)C[C@@H](C)O1
",2.5435,0.822183582226,3.3667325888654065
"O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\NN1CCOCC1
",0.1182,0.581385895752,2.68511459814866
"Oc1cccc(CNc2ccc(O[C@@H]3CCCC[C@H]3O)cc2)c1
",3.6866,0.766101448835,2.758667480427235
"COC[C@@H](C)[NH2+][C@H](C)C(=O)N1CCCCC1
",-0.0143,0.7412353357350001,3.9326747581070256
"Clc1ccc(N2CCOCC2)cn1
",1.5716,0.64681091031,2.0176000738954656
"C[C@H]1[NH2+]CC[C@@H]1C(=O)NC#N
",-1.44452,0.379276450682,5.439969765909068
"Cc1cc(Br)c2[nH+]cc(C(=O)[O-])c(N)c2c1
",0.67052,0.848721812159,4.189080854596988
"Cc1cncc(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2O)c1
",0.74822,0.7073204539519999,3.0096630821461363
"CCCOc1cccc([C@@H](O)[C@@H](F)C(=O)[O-])c1
",0.5968,0.806156714675,3.363794339211593
"Cc1cc(C)cc(OC[C@H](O)C[NH+]2CCC[C@@H]2c2cc(C)no2)c1
",1.7595599999999998,0.853025549375,4.517099126824211
"CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC=O
",2.6202,0.628216703217,3.6561874303090818
"COC(=O)c1ccc(Cl)cc1N/C=C1\C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C
",1.8276,0.602247274392,3.2481656231939717
"Cc1ccc([C@](C)(O)CNC(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)o1
",1.49722,0.7572867892440001,3.628662501794152
"CN(C)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)nc1
",3.5971,0.885259059094,2.2349661466002075
"CCOC(=O)Cn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(S(N)(=O)=O)ccc21
",2.50856,0.548573413318,2.648887471838908
"COc1cc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc(OC)c1OC
",5.0681,0.56746972638,2.538405904528496
"O=C(CCCn1ccnn1)N1CCc2ccccc2[C@@H]1Cc1ccccc1
",3.427,0.6627455534000001,2.7990415327573803
"CCc1nc([C@H](C)NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)cs1
",4.8985,0.6610505133519999,3.2791003058577326
"NC(=O)c1c(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)sc2c1CCC2
",0.9206,0.685628176491,2.4761800766942343
"COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(OC)cc1
",4.3349,0.514998655936,2.2629961156841745
"CC(=O)[C@@H](NC(=O)CN1CCN(Cc2cn3ccccc3[nH+]2)CC1)C(C)C
",0.6008,0.787214937498,3.705174376886936
"Cc1ccc(N2C[C@@H](C(=O)NCC3CC[NH+](C4CCCC4)CC3)CC2=O)cc1
",1.70162,0.8184131281389999,3.76608497455638
"CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(N2CCOC2=O)c1
",4.7031,0.718931741052,2.240517912974216
"CN1CCC[C@@]2(CCN(c3cccc(C#N)n3)C2)C1=O
",1.40198,0.781805570802,3.6382968360155803
"CCn1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1
",1.22302,0.7836552601369999,3.3784657455032754
"CNS(=O)(=O)c1ccc(CNC(=O)C=C(C)C)s1
",1.2386,0.809958748014,2.5505221567611454
"CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)N1CCC2(C1)OCCO2
",2.8473,0.835830091267,3.2043017911522496
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S[C@@H]2NN=C(C3=c4ccccc4=[NH+]C3)N2C2CC2)c1C
",0.36794,0.542186201041,4.723271725162487
"CC[C@H](Sc1nc2ccccc2[nH]1)C(N)=O
",1.9189,0.79987426499,2.7041807770369206
"CC1=C[C@H](C(=O)N/N=C(/C)c2ccco2)N=N1
",1.858,0.64133398269,3.8127590758368366
"COc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2[O-])cc1Cl
",2.8274,0.6635085505899999,3.434108985624615
"CCO[C@H](CCNC(=O)c1cc2c(F)cccc2[nH]1)C(C)C
",3.488,0.80424594722,2.9631482439951444
"Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1
",2.69542,0.673987828055,4.952979368882777
"CC(C)Oc1c(Cl)cccc1NCc1nnc(C2CCC2)o1
",4.3898,0.818304016734,2.50675710408502
"C=C=CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
",1.6981,0.58837524375,4.778621213801563
"CCCCCO[C@H]1CC[C@]([NH3+])(C(N)=O)C1
",0.2117,0.636552025127,4.057797069991742
"C[C@@H]1C[C@@H](C)CN(C(=O)CCn2ccc(C(=O)[O-])n2)C1
",0.1412,0.805071525617,3.5306649452829983
"COc1ccc(C(=O)CCC(=O)Nc2cc[nH]n2)cc1
",2.0199,0.792404724611,2.3436664026788865
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccnn1Cc1ccccn1
",3.2742,0.834056625846,4.124853335693729
"C[C@H](NC=C(C#N)C#N)c1ccc(-n2cncn2)cc1
",1.84896,0.856479381739,3.27755570841606
"COCCc1ccc([C@@H]([NH3+])c2cc(C)c(Br)s2)cc1
",3.33922,0.873462611446,3.5167523047196374
"Cc1[nH+]ccn1CCCC(=O)N(C)Cc1ccc(-n2cccn2)cc1
",2.23512,0.6648920839970001,3.1221070054074107
"CC(=O)N[C@@H](CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccccc1
",5.3058,0.446518332251,2.4634020373445527
"CC[C@H](C)NC(=O)N[C@H](C)[C@@H]1CCCO1
",1.6516,0.753586353854,3.207551643381846
"Cc1c(CN2CC[C@@H](C)[C@@H]2c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C
",4.20662,0.6529132862120001,3.2471246081596052
"N#C/C(=C/c1ccc(O)cc1)C(=O)NC[C@H]1CCCO1
",1.59438,0.64960044287,2.696155708416061
"CC(=O)Nc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1
",3.0037,0.767508118201,1.8943692293293848
"C[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C(=O)[O-]
",0.2815,0.608068182581,3.1197782417732824
"COc1ccc([C@H](C)C(=O)N2CCN(C(=O)[C@@H](C)c3ccc(OC)cc3)[C@@H](C)C2)cc1
",3.6703,0.690853254471,3.1750593982139237
"COCc1ccccc1NC(=O)N(CC1CCC1)[C@@H](C)c1ccccc1
",5.2282,0.713987864251,2.5932701903206485
"COc1cc2s/c(=N\C(=O)c3ccc([N+](=O)[O-])o3)n(CCSC)c2cc1OC
",3.3253,0.415807190849,2.7893442310531955
"CCc1nnc(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)o1
",3.5757,0.5805736208910001,2.505582636765938
"CCC[C@H]1C[C@H]1NC(=O)c1ccc2c([O-])n(CC)c(=S)nc2c1
",2.77769,0.850922968155,3.7227696833549047
"COc1ccc(N2CCN(CC(=O)NCc3nc4ccccc4o3)C2=O)cc1
",2.3948,0.7097261033840001,2.2748468609019787
"O=C([O-])CSCc1nnnn1-c1ccc([N+](=O)[O-])cc1
",-0.4464,0.537410712277,2.8014369492375906
"Cc1sc2ncn(CC(=O)NCCO[C@H]3CCCC[C@H]3C)c(=O)c2c1C
",2.78634,0.781122075875,3.1832203521629614
"COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2sc(C)nc2C)C3)nc1
",3.3420400000000003,0.621568947958,2.9946075108973678
"OCCOc1ccc(Nc2nnc(-c3ccccc3)s2)cc1
",3.3198,0.7174625448749999,1.9153685642873484
"Cc1ccc(NC(=O)C(=O)N2CCC[C@@H]([C@@H](C)O)C2)c(Cl)n1
",1.60132,0.644533630651,3.2396304791062884
"COCc1ccc(C[NH+]2Cc3cc(Cl)ccc3O[C@@H](C)C2)o1
",2.4454,0.9386701963299998,4.253812127457937
"CCCC[NH+]1CCC(N[C@@H](C)c2ccccc2N(C)C)CC1
",2.2506,0.807257487812,4.043040572026712
"Cc1n[nH]c2c1[C@@H](c1ccc(N(C)C)c(Br)c1)C1=C(COC1=O)N2
",2.91492,0.766857828071,3.6702026946567927
"Cc1ccc(N2C[C@H](C)N(C(=O)c3ccc4oc(C)cc4c3)CC2=O)cc1
",3.92714,0.670794002766,2.7968630408545465
"C[C@@H](Cl)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccnc1
",5.0862,0.5970221300199999,2.7416110981311888
"O=C(COc1ccc2c(c1)OC(=O)[C@@H](c1ccccc1)C2)NCCc1c[nH]c[nH+]1
",1.8118,0.476917643516,3.6982374947030263
"O=C(C1CCCC1)N1CCc2nc([C@H]3CCCCN3C(=O)C[C@@H]3C=CCC3)[nH]c(=O)c2C1
",3.2547,0.719481413296,3.64453509260331
"Cc1ccc(-c2n[nH]cc2C[NH+]2C[C@@H]3C(C(=O)NC(C)(C)C)[C@@H]3C2)cc1
",1.56052,0.788296945126,4.807817250999519
"Cc1cc(C(=O)NCc2cccc(NC(C)C)c2)c(F)cc1F
",4.02352,0.842601395297,2.0357639487980084
"O=C(NCc1ccccc1)c1ccc(-c2cccc(Cl)c2Cl)o1
",5.1834,0.680091141386,1.860483828917889
"CCN(Cc1cccc(N)c1)C(=O)c1cc(C)c(Br)s1
",4.06352,0.811830070118,2.386454816370458
"Cc1cccc(C2=CCN(C(=O)/C=C/c3ccc(C(N)=O)cc3)CC2)c1
",3.42302,0.844634565552,2.2724750196091925
"O=C(NCCc1cc(Br)ccc1F)[C@@H](O)c1ccccc1
",2.9805,0.860716745678,2.409244735680081
"CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C([O-])CCCC2=N1
",3.32772,0.737874723814,3.689682935812965
"O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1
",3.6938,0.62719519914,2.8571825052945647
"CCc1nn(C)cc1CNC(=O)C(=O)Nc1ccc(OC(C)C)c(C)c1
",2.33302,0.7772809387899999,2.4343326313921545
"CC(=O)Nc1cccc(NCc2nc(C3CC3)no2)c1
",2.5175,0.8725704479999999,2.167460734662693
"Cc1cc(Br)c(C)c([C@@H]2N[C@H](C(=O)[O-])CS2)c1O
",1.22504,0.8629650935430001,4.2025621632960615
"Nc1cccc(COC2CCCC2)c1
",2.728,0.741768956749,1.892441936536416
"C/[NH+]=C(/NCc1nc(C)no1)N1CCC[C@H](C)C1
",-0.7340800000000001,0.560194909863,3.8294641982687403
"COc1ccc(CN2CCOC[C@H]2CC(C)C)cc1O
",2.6477,0.8962941736419999,2.7605037564206865
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
",3.5791,0.703720092721,2.1178596158717333
"C=C(C)CC[C@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2ccccc2C)CC1
",3.80012,0.604577427743,3.930956735404937
"CCC(CC)[C@H]1CCN(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)C1
",3.8175,0.851459568072,2.9376624518923826
"C[C@@H](CS(C)(=O)=O)[NH+](C)Cc1ccccn1
",-0.4706,0.789993928474,4.247792216230296
"O=C(CCCNC(=O)c1cccs1)NC[C@@]1(O)CCSC1
",1.2423,0.666038987782,3.1376236144284513
"CC(C)CCOc1ccc(NCc2cccnc2)cc1
",4.1186,0.790339930758,1.7847932489723402
"CC(C)[NH+](Cc1ccc(C#N)cc1)C1C[C@H](C)O[C@@H](C)C1
",2.30758,0.923938660188,4.4167593113425045
"CC(C)(C)[C@@H](NC(=O)c1ccc(CNS(C)(=O)=O)o1)c1ccccc1
",2.846,0.818921340903,2.7559561170507525
"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1
",3.82494,0.7596194352310001,2.3753078525677065
"CCn1c(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)cc2ccccc21
",3.46918,0.662529132295,3.2134390219214817
"C/C(=N\NC(=O)[C@@H]1C=C(c2ccc(Cl)cc2)N=N1)c1cccs1
",4.1172,0.63276211957,3.4202253613757096
"Nc1nnc(COc2ccc3ccccc3c2)s1
",2.8525,0.777654845161,2.021777109591333
"COc1ccc(/C=C/C2=N/C(=C\c3cccc(Cl)c3)C(=O)O2)cc1
",4.3582,0.58814193385,2.359610061515101
"CCOc1ccc(C(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1OCC
",3.4924,0.602777172687,2.138770270824031
"C[C@@H](OC[C@@H]1CCCO1)C(=O)Nc1ccc(-n2cncn2)c(F)c1
",1.929,0.87830307111,3.0943465145383136
"C[C@@H](O)C(=O)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
",1.8695,0.8640562718029999,2.64420785630014
"Cc1[nH+]ccn1C[C@@H](C)CNC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",2.81632,0.776829656043,4.340350708225456
"C[NH+](C)CC(=O)NNC(=O)c1ccc(C2CCCCC2)cc1
",0.6398,0.7280159511450001,2.8192982951520182
"CC[C@@](C)([NH3+])C(=O)Nc1ccccc1S(=O)(=O)CC
",0.8293,0.852512789825,3.2973332452131063
"CCCc1noc(C[NH+]2CC[C@@H](S(=O)(=O)NCC)C2)n1
",-0.8814,0.7153324390029999,4.7306584118164645
"COc1ccc(/C=C/CC[NH2+]C(C)(C)C)cc1F
",2.5995,0.798682913484,3.1945441544063566
"CC(C)(NC(=O)c1cccc(Cl)c1)/C(N)=N/OCC(=O)N1CCCC1
",1.7596,0.458505403944,2.4791977244709558
"Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2
",2.71444,0.765814083269,3.1187982130357415
"COC(=O)c1ccccc1N[C@H]1CC(=O)N(c2c(C)cccc2C)C1=O
",2.8340400000000003,0.671670996481,2.642026791152249
"CN(C)c1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3ccccc3)n2)c1
",4.1869,0.662036438729,2.686673008744414
"O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(N2CCCC2=O)c1
",2.9198,0.55175688739,2.219192876493082
"Cc1cc([N-]S(=O)(=O)N(C)C(C)C)ncc1Br
",2.7427200000000003,0.851883867711,3.7807011972251714
"Cc1ccccc1Sc1cncc(C(=O)[O-])n1
",1.29972,0.824291896794,2.8513473510713254
"Cc1cc(C)c2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c1
",3.73204,0.656629936435,2.094543335617507
"Cc1ncsc1CCOC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
",1.94802,0.775705135024,3.160260274259961
"Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C)s2)C(C)C)c1
",4.21876,0.798188557568,2.763858735798424
"CCO[C@H](C)[C@H](C=C(C)C)[NH2+]C
",0.9394,0.622657473059,4.822445432707023
"Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccc(C)c(C)c3)cc(=O)n2o1
",4.46266,0.412166074406,2.539993402718217
"CN1C(=O)Cc2cc([C@H]([NH3+])c3ccccc3F)ccc21
",1.6759,0.894458080279,3.2471713388382684
"Cc1ccc(C(=O)N2CCN(C(=O)c3cc(F)ccc3O)CC2)cc1
",2.43792,0.911622206941,1.826723983429391
"Cc1[nH]nc(C(N)=O)c1NC(=O)CCC(F)(F)F
",1.09802,0.7684196973299999,2.5617339202636007
"C[C@H]1CCC[NH+](CC(=O)Nc2nnc(C3CC3)s2)C1
",0.6688,0.867832490103,4.504980937238921
"Cc1c(CCNC(=O)C[C@H](C)Cc2ccc(Cl)cc2)cnn1C
",3.30952,0.829755189939,2.654791161200885
"CCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1N
",2.3412,0.8597386041060001,2.264125672749648
"CC[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(-n3cnnn3)c(C)c2)C1
",1.99422,0.8201513696420001,3.14762440764099
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(F)c(S(=O)(=O)N2CCC2)c1
",2.7762,0.8204216258529999,3.9023133222419317
"COCCCN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1C
",0.6347,0.704260721622,3.1096854709883712
"C[NH2+][C@@H](C)c1ccc(S(=O)(=O)NC[C@]2(C)CCCO2)cc1
",0.7882,0.8287789459020001,3.997176763571861
"C[NH2+][C@@]1(C(=O)OC)CCC[C@H](Sc2ccc(F)cc2)C1
",1.9654,0.8690232406299999,4.087487257970311
"CC(=O)N1CCN(c2nc(SCc3ccc(C(=O)NCc4ccccc4)cc3)nc(C)c2C)CC1
",3.98424,0.385579324255,2.310087447404712
"COc1ccc([C@@H](c2c([O-])cc(=O)n(C)c2C)c2c([O-])cc(C)n(C)c2=O)c(OC)c1OC
",1.05404,0.553797126263,3.95715250792587
"O=C1CC2(CCN(C(=O)c3cc(C4CC4)no3)CC2)CN1Cc1ccccc1
",3.2069,0.8058104329610001,3.0771482224196296
"O=C1Cc2c(I)cccc2N1
",1.7858,0.711925101486,2.5977035621036815
"Cc1nc[nH]c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.26552,0.764076742086,2.2854887661223455
"CCC(CC)Oc1cc(OC)ccc1CCl
",4.0014,0.677508391679,2.229187636187492
"CCC[NH2+][C@@H](c1ccn(Cc2cccc(C)c2)c1)C1CC1
",3.26932,0.791948203248,3.811354383659221
"CCOC(=O)[C@H](C)c1nc([C@H]2CN(C)CCO2)no1
",0.7393,0.75848575322,3.622085920306169
"CC(C)(C#N)NC(=O)c1cc(OCC(F)(F)F)c2ccccc2n1
",3.20788,0.915437971804,2.537610318782919
"[NH3+]C1(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CC[NH+]3CC2)CCC1
",0.1009,0.790204698979,5.918910793264059
"Cc1c(Cl)cccc1NC(=O)CNc1ccc(NC(=O)C(C)C)cc1
",4.29352,0.6903672341120001,1.8475502328321625
"CC[NH+](CCOc1c(Cl)cccc1Cl)C1CCC([NH3+])CC1
",1.8301,0.824951714431,4.6281847617557
"Cc1ccc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc1Cl
",4.18742,0.641473188378,2.338204125859244
"O=C(CN1CCN(c2ccc(Cl)cn2)CC1)N[C@H](c1ccccc1)C1CC1
",3.1245,0.8199258669699999,2.555071636307675
"Cc1ccc([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)s1
",3.33902,0.688356330444,3.0852264281061155
"Cc1cnc(C(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)cn1
",3.95054,0.5664470098359999,2.3939416207920274
"COc1cccc(C[C@H]2CCCN2C(=O)c2occc2C)c1
",3.44392,0.8499430349789999,2.6475055489852366
"CCN(Cc1n[nH]c(=O)[nH]1)c1cc(C)cc(C)c1
",1.74134,0.8698533758700001,2.7844680413765293
"COc1ccc(C[NH2+]C2CCCCCC2)cc1
",2.4814,0.795080795333,2.9673324279944016
"COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1
",2.725,0.448926479041,2.2673424559052666
"CCC(=O)Nc1cccc(NCc2cnc(-c3cccs3)s2)c1
",4.8322,0.644240986426,2.252071345878542
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C1
",1.2782,0.7620832663770001,3.483276527493292
"C[NH2+][C@H](Cc1nc(C)cs1)c1cc(C)ccn1
",1.63194,0.901019038294,3.8647254219906833
"Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(Cl)cc2)o1
",4.39572,0.6177430290820001,3.1196381847482773
"Cc1csc([C@H](C)NC(=O)c2cc(F)ccc2O)n1
",2.78722,0.90292943879,2.612606748171688
"O=C(/C=C/SCc1ccco1)N(C[C@H]1CCCO1)c1ccncc1
",3.6337,0.6992969149480001,3.387348009253905
"COc1ccc2nc(N3CCC[C@H](C(=O)NCc4ccccc4OC(F)(F)F)C3)sc2c1
",4.7363,0.5448502333899999,2.8026157854201124
"CNC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
",1.7552,0.642007039114,1.8013177949518564
"COc1ccc(N2C[C@H](C(=O)N/N=C/c3ccc(OC)c(OC)c3)CC2=O)cc1
",2.2156,0.573152203585,2.5583064539790463
"Cc1cnc2c(S(=O)(=O)N3CCN(Cc4ccc(C#N)o4)CC3)cccc2c1
",2.5144,0.6721180248819999,2.598000236970353
"Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc(I)c3)c(Cl)cc12
",4.37692,0.435647449434,2.228768818594224
"C[C@@H](c1ccncc1)[C@@H](Cl)C(C)(C)S(C)(=O)=O
",2.6157,0.7914474222660001,3.4844449625013483
"CN(C)C(=O)CNc1nc2c(Br)cccn2n1
",0.9919,0.930787236202,2.6898901497619967
"O=C1/C(=C\c2cc(Br)cs2)SC(=S)N1c1ccc(F)cc1
",5.0555,0.498415938619,2.4415750415534205
"C/[N+]([O-])=C\c1cccc(Br)c1
",2.0081,0.305177260139,2.629157259374153
"CN(CCOCC1CC1)c1cccc(F)c1C(N)=[NH2+]
",0.1529,0.430297559095,3.0007261624594275
"Cc1[nH]c2ccccc2c1CC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",3.0127200000000003,0.755115002831,2.2773005913347633
"COc1ccccc1C[C@@H](C)N(C)C(=O)C1CCC1
",2.8847,0.808891491641,2.4677600026095567
"CC(C)[C@@H](Nc1nc2ccccc2s1)n1nnc2ccccc21
",4.3077,0.58276955162,2.9398616728254545
"COc1cc(C)sc1C(=O)NCC[NH+]1CCC[C@H](C)C1
",1.10972,0.8660255351970001,4.479756214014269
"COC(=O)CS[C@@H](C)C(=O)Nc1nnc(-c2ccccc2C)s1
",2.7467200000000003,0.801847755803,2.7073481323547317
"Cc1ccn2/c(=N/C(=O)C3=Cc4ccccc4OC3)[nH]nc2c1
",1.87412,0.750580008856,3.197850450356153
"COc1cc(OC)c([N-]S(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)cc1Cl
",5.7353,0.443910597513,3.43231107536738
"CC(C)(C)c1cc(=O)n(-c2cccc(Cl)c2)[nH]1
",3.1165,0.8190216898299999,2.3861963477268433
"CNC(=O)[C@H]1CCCN(Cc2cnc(-c3ccc(C)o3)s2)C1
",2.66952,0.937415726626,2.9502330215127093
"Cc1nn(-c2cc(Cl)ccc2Cl)nc1C(=O)[O-]
",1.24602,0.833300343329,2.8629224346833664
"Cc1nc(S[C@@H](C)C(=O)N(C)Cc2ccccc2)n(C2CCCCC2)c1C
",5.1443400000000015,0.6208188801460001,2.728794619801913
"COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2ccc(Cl)cc2Cl)CC1=O
",2.9011,0.6303107451169999,2.5428727080531535
"Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C#N)=C(N)O2
",1.9015,0.8386333080149999,2.9359571215992464
"CC1(C)CC[NH+](C[C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)CC1
",0.9759,0.754043239722,5.71390851193666
"Cc1noc(C)c1CCCNC(=O)C(=O)Nc1cc(F)c(F)c(F)c1
",2.39624,0.490214377288,2.3773872090273205
"CCOc1nc(Nc2cc([N+](=O)[O-])ccc2C)nc(OCC)n1
",2.62922,0.609898992589,2.3769654941276794
"O=C(CCC(F)(F)F)NCCc1cc(Br)ccc1F
",3.5894,0.7942601878810001,2.1578498485018933
"CC[C@@H]1CCCCN1C(=O)[C@H](C)S(=O)(=O)Cc1ccc(Cl)cc1
",3.4344,0.793856851936,2.942369202585674
"CCc1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-]
",2.5936,0.618644477654,2.7493912705196184
"CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
",3.8641,0.7284939160430001,2.080478738620544
"CCNC(=O)[C@@H]1CCC[NH+](Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)C1
",1.01519,0.733120384291,4.0964910189802275
"CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccccc1Cl
",1.1428,0.660973351748,4.022943579094036
"C[C@@H](Sc1ccc(Br)cc1N)C(=O)NC1CCCC1
",3.5707,0.6332953538539999,2.6198089084932232
"CC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1
",2.7895,0.779075380493,1.6762083790337865
"CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
",3.47548,0.440867827725,2.4495912361766425
"CCOC(=O)C1CCN(c2ncnc(NC(C)(C)C)c2[N+](=O)[O-])CC1
",2.3747,0.489201588892,2.516223408122343
"O=C(c1csnn1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1
",3.0586,0.830492570651,2.9745274605822978
"Cc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C
",2.54422,0.524573397042,2.43250661192371
"C[C@@H]1CN([C@@]2(C[NH3+])CS[C@H](C)C2)CCCO1
",0.6033,0.788988590952,4.883471540263972
"O=S(=O)(Nc1ccccc1)c1ccc(-c2ccn[nH]2)s1
",2.939,0.770875305132,2.260668845789315
"Clc1ccc(C#CCSc2nnc(N3CCCC3)n2C2CC2)cc1
",4.0104,0.588828665678,2.540207309484524
"COc1ccc(-c2n[nH]cc2C(=O)Nc2nnc(C3CC3)s2)cc1
",3.0665,0.7350172163750001,2.589821432752561
"Cc1ccccc1NC(=O)c1noc2c1C[C@H](C)CC2
",3.36012,0.892780698239,2.6417476112500684
"CCC(CC)N(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
",3.0256,0.791222591719,2.2177912231629886
"O=S(=O)(NCCCSc1nccs1)c1c(F)cccc1F
",2.882,0.611278935598,2.4799476621531604
"O=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(Br)nc1
",1.1511,0.8345188065189999,2.853048035372812
"O=C(NCc1ccc(F)cc1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1
",4.3125,0.7016840669200001,2.5328965442874605
"Cc1cc(C(=O)[C@@H](C#N)c2ccccn2)c(C)n1-c1ccccc1F
",4.11832,0.649334644989,2.8414907906124838
"CC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccccc2F)c1C
",4.09472,0.631442982213,2.510746577455082
"COCC[NH+]1CCC(CNC(=O)c2cccc(C#N)c2)CC1
",0.22938000000000006,0.809741137579,3.4321189615823613
"C=CCN(Cc1c[nH]nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1
",2.3133,0.822866023265,3.6418374171171033
"O=C(NC1CCCC1)c1occc1Br
",2.7145,0.8814894327420001,2.291936739538292
"CCn1c(=O)oc2cc(NC(=O)Nc3ccccc3F)ccc21
",3.3975,0.762075639759,2.03979610433478
"CN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccccc3Cl)C[C@@H]12
",3.499,0.7958925850149999,3.2361657683905687
"CC(C)NC(=O)c1ccccc1NC(=O)c1cccc(C[S@@](C)=O)c1
",2.9556,0.825697947325,2.496639256928777
"O=C(CCc1ccccc1)Nc1ccc(F)cc1Cl
",4.0504,0.864670735917,1.511059199934774
"CCn1c(C(=O)[O-])c(CC(=O)Nc2ccccc2OC)c2ccccc21
",2.2145,0.740006078757,2.3952897634362618
"CC[C@@H](C)NC(=O)Cc1csc(-c2ccoc2)n1
",2.8603,0.8963336908949999,2.836420759354713
"Cc1ccc(C(=O)N2CCC[C@H]2CNC(=O)OC(C)(C)C)cc1
",3.12432,0.919045536395,2.4244406460909933
"O=C([C@H]1Cc2cc(F)ccc2O1)N1CCC[C@H](c2ccn[nH]2)C1
",2.2585,0.92663514144,3.3107363667647784
"C[C@@H]1CCC[C@H](N(C)C(=O)c2cc3ccccc3o2)C1
",4.0835,0.793515705958,2.909109597472914
"Cc1cc2c(c(/C=N/NC(=O)c3ccncc3)c1)O[C@@]1(C=C2)Oc2ccccc2C(=O)N1C
",3.37792,0.488306448173,4.048467754038456
"CCc1ccc(CCC[C@H](O)C(C)C)nc1
",2.9836,0.792768289173,2.6598193784355235
"CC(C)n1ccnc1CSCc1coc(-c2ccc([N+](=O)[O-])cc2)n1
",4.4606,0.43779366117,2.680870954486501
"CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
",4.2488,0.6009201038499999,4.098085093981116
"Cc1ccnc(-c2ccc(NC(=O)NC[C@@H]3CCO[C@H]3C(C)C)cc2)n1
",3.63462,0.837097314913,3.2559406238572066
"C=CC[NH+]1C[C@@H]2CN(C(=O)c3ccc(COC)s3)C[C@]2(C(=O)[O-])C1
",-1.2127,0.689170375894,5.116675455587634
"Cn1cnnc1CNc1ccccc1C#N
",1.29888,0.843527099559,2.295999980365055
"O=C(NNc1cccc([N+](=O)[O-])c1)N[C@H]1CCSc2ccc(F)cc21
",3.5971,0.556124727448,2.972459832556454
"Brc1csc(C[NH2+]Cc2ccc(C3CC3)cc2)c1
",3.6516,0.841978649686,3.243181106465287
"O=C(Cn1ncc(=O)c2ccccc21)Nc1ccc(OC(F)F)c2ncccc12
",3.1848,0.55185398337,2.3884977296769243
"OCC1CCC([NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)CC1
",2.1397,0.801805083827,3.8613080849108488
"COc1ccc(/C=C/c2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1I
",1.5353,0.464678509405,3.1340818187252197
"CCC[C@H]1[C@H](C)CCCN1C(=O)CCS(=O)(=O)c1ccc(C)cc1
",3.5860199999999995,0.767429490589,3.046041953881578
"Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCOCC2)c1
",2.40732,0.886717240117,1.993643188093797
"CC[NH2+][C@H](C(CC)CC)[C@H]1CCOC1
",1.411,0.696252108433,4.558133683943032
"O=S(=O)(NCCOc1ccccc1)c1ccc(Cl)cc1C(F)(F)F
",3.7161,0.75630594536,2.017675461332676
"Cn1ccc(CN2CCCN(c3[nH]c4ccccc4[nH+]3)CC2)c1
",2.0328,0.807952918354,3.355432080666141
"COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=[NH+]/c3cc(C)ccc3F)oc12
",2.11072,0.6771904017620001,3.5588277297756177
"CN(Cc1ccncc1)c1ncc(-c2cnccn2)c(-c2cccs2)n1
",3.6935,0.525672993196,2.655912806146977
"C[C@@H](Cc1cccs1)NC(=O)Nc1c(F)cccc1Br
",4.4024,0.800972730209,2.6664883718053005
"O=C(N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12)c1ccc(=O)n(-c2ccccc2)n1
",2.787,0.92106419805,4.29176125766338
"COc1cc(CCC(=O)Oc2cc(C)c3c(c2)O/C(=C\c2ccccc2Br)C3=O)on1
",4.908519999999998,0.267235564624,2.8719428644415586
"O=C(NCCCN1CCOCC1)Nc1nnc(-c2ccsc2)s1
",2.1104,0.780836617736,2.3947289132453267
"Cc1nc2ccc(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc2o1
",3.62402,0.858094727063,2.655206201470284
"C[C@H](c1ccccn1)N(C)C(=O)N[C@H](c1ccccc1)C(C)(C)C
",4.5714,0.85517934738,3.0498181776578037
"O=C(Cc1c(F)cccc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
",1.3529,0.809824051068,2.7633395488473798
"CC[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC[C@H](C)C2)C1=O
",1.116,0.828604877926,4.383342837889473
"C[C@@H](Cc1ccsc1)N(C)C(=O)[C@@H]1CCCS1
",3.0331,0.8278924105300001,3.5980854345293203
"N/C(NCc1ccnc(OC2CCC2)c1)=[NH+]/C1CC1
",-0.3398,0.518636439668,3.3756771486527235
"O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCc1ccccn1
",4.2924,0.668259249898,2.2030531592535656
"CC1=NC2=C(C(=O)CCC2)[C@H](c2ccco2)C1C(=O)OCc1ccccc1
",4.2044,0.7331968193170001,3.2008459239942404
"C[NH2+]Cc1ccn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c1
",-0.1471,0.844411814081,3.923782203123121
"COc1ccc2c(c1)[C@]1(CC2)C[NH2+][C@@H](C)[C@@H](C)O1
",1.2073,0.820326727965,4.929879389881212
"CC[C@H](CC[NH3+])CNC(=O)c1c(F)cccc1OC
",1.2223,0.7908056345819999,3.1950904759823366
"CCCCCC(C)(C)C(=O)N1CCC[C@H]([NH+](C)C)C1
",1.7284,0.735498132782,3.9454108379732884
"CNC(=O)[C@H](C)CN(C)C(=O)Cc1ccn(-c2ccc(F)cc2)n1
",1.3944,0.878442428159,2.9000253853988878
"Cc1noc(-c2ccnc(N[C@H](C)Cc3c(C)noc3C)c2)n1
",3.08796,0.764130860594,3.0942946782127176
"Cc1cc(F)ccc1CCNC(=O)CC[C@@H](C)O
",1.95382,0.8183842168179999,2.4525363933005977
"O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)c1ccccc1
",3.2552,0.752900193361,3.1679745115910936
"COc1cccc(OC)c1OCC(=O)C(C)C
",2.3077,0.763691730535,1.926362568462629
"C=CCN/C=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1CCC
",2.757,0.273957910542,2.8506986672046017
"C[C@@H](NC(=O)NC1CCN(C(=O)c2ccco2)CC1)c1cccc(C(F)(F)F)c1
",3.9634,0.775104727916,2.7025628642354573
"O=C(NCCCn1nc2ccccn2c1=O)N[C@@H]1CCCC[C@H]1CO
",0.7364,0.6823443415870001,3.227772973480791
"O=C(CSc1nnc(Nc2ccccc2)s1)Nc1nc(-c2ccccc2)cs1
",5.136,0.383773998207,2.100611066442088
"COc1ccc(C[NH+]2CCCC[C@@H]2c2ncon2)c(OC(C)C)c1
",2.1755,0.881174372455,4.42630036069216
"C[C@H]([NH2+]CC1CCC(C(N)=O)CC1)c1ccc(N2CCCCCC2)cc1
",2.9831,0.812834301195,3.3469657911522512
"CC[C@@H](NC(=O)C([NH3+])(CC)CC)c1ccc(OC)cc1
",2.0632,0.805656899665,3.2394393791313085
"CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1
",4.3463,0.624438098018,1.9258758990930411
"O=C([O-])C[C@@H]1CN(C(=O)Nc2ccccc2)CCO1
",0.0593,0.858724158293,2.858590475982337
"CCOc1ccc(/C=C/C(=O)c2ccccc2F)cc1OC
",4.1291,0.571531231141,1.8539064837376245
"CC(C)(C)c1csc(CN2CCC[C@H](C#N)C2)n1
",3.17618,0.8106726824510001,3.1635868046035807
"CN1C(=O)NC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1=O
",0.1627,0.7508759740629999,2.9950954687075697
"COc1ccc(C(=O)N(C)[C@@H](C)Cc2ccsc2)c(OC)c1
",3.4685,0.800451124578,2.652953540338146
"CC(C)([NH2+][C@H]1CSCCC1(C)C)C(N)=O
",0.3454,0.752523037791,4.678779384989547
"CN(C)C(=O)Cc1ccc(NC(=O)NC2(C(=O)OC(C)(C)C)CCCC2)cc1
",3.0933,0.748315796112,2.417697625634325
"O=C(Cc1cccc(F)c1)NCCNC(=O)N[C@H]1CCc2c(O)cccc21
",2.1767,0.588723277024,2.699539722068071
"O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.2986,0.639560709904,2.051671718017168
"CCn1ccnc1[C@@H](O)c1c(C(C)C)nn(C)c1Cl
",2.495,0.936273983549,3.4089728289235137
"N#Cc1ccccc1C[NH+]1CCCC1
",0.73698,0.738711008051,3.9141391222775037
"[NH3+][C@@H](c1ccc(-c2ccccc2)cc1)[C@H]1CSCCS1
",3.4852,0.918919454598,3.6062550033605145
"O=C(N[C@H](c1ccc(F)cc1)[C@H]1CCCO1)c1ncoc1-c1ccco1
",3.7238,0.732349447097,3.3651585142172014
"CCCc1cc(NC(=O)C(=O)N[C@H](CC)c2cccc(Cl)c2)n(C)n1
",3.232,0.7622520955500001,2.8876225345207502
"CC1(C)C(=O)NCCN1C(=O)COc1ccc(Cl)cc1Cl
",2.1092,0.926529050985,2.3921974665860155
"C=CCN(CCO)S(=O)(=O)c1nc(C)c(Br)s1
",1.38302,0.8024325313449999,3.2413096587636323
"O=C(C[NH+]1CCC[C@@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCCO2
",0.7431,0.676443576108,4.01360493936836
"Cn1cc(CNC[C@@H]2CCC[NH+](C)C2)c(-c2cccs2)n1
",1.1629,0.8802286793970001,4.311811511582471
"c1ccc(COc2cccc3[nH]ncc23)cc1
",3.1419,0.731688267008,1.7848113782206472
"COC(=O)c1cncc(O[C@H]2CCCC[C@H]2C)n1
",2.2207,0.7716902159819999,3.1763561678209484
"CN(CC[NH+]1CCCC1)Cc1ccc([S@@](C)=O)cc1
",0.5345,0.8390434657160001,4.29925457854644
"Cc1cc(NC(=O)NCCCOC2CCCC2)ccc1Br
",4.22832,0.720606038178,2.0684490050475546
"COc1cccc([C@@H](O)CNC(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)c1
",2.9319,0.729578273281,3.8330890207499433
"CC[C@@H](C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1)c1ccccc1
",0.5939,0.847303886361,3.5445793580987868
"CC(C)(C)c1ncc(NC(=O)N(CCO)[C@@H]2CCCc3ccccc32)cn1
",3.6779,0.8394075447830001,3.0565622311379466
"O[C@@H](COc1ccccc1Br)Cn1cnc2ccccc21
",3.2387,0.7586544892389999,2.491905581641566
"Cc1noc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CC[NH+]5CCCCC5)C(=O)[C@@H]24)O3)n1
",-0.8127800000000001,0.638256922539,6.148811154657722
"CC(C)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H]2COc3ccc(F)cc3C2)C1
",1.3055,0.876818860392,3.3700987259891515
"CC[C@@H](NC(=O)Nc1cnn(CCOC)c1)c1ccc(C)c(F)c1
",3.24982,0.80339496575,2.7409046464363573
"Cc1nn(-c2ccccc2)nc1C(=O)NCC1CC1
",1.7155200000000002,0.912719336958,2.106469456345032
"Cc1cccc(CN2CCN(CN3C(=O)C[C@@H]3c3ccccc3)CC2)c1
",3.04372,0.767724008451,2.5769783093708742
"N#Cc1ccc(CSc2ccc(N)nc2)cc1
",2.82778,0.8334760173710001,2.1741482144936164
"CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(Cl)c(Cl)c1
",4.7981,0.775148714122,2.2632154400470395
"O=C1C[C@H](c2cccc(F)c2)[C@H]2C(=O)N=C3N=CNN3[C@@H]2N1
",0.1162,0.791489503921,4.077342685838661
"C[NH+]1CCc2nc([C@@H]3CCCN(C(=O)c4cc5c(F)cccc5[nH]4)C3)ncc2C1
",1.6876,0.700838365371,4.158064131352846
"Oc1cc(OCc2cccc(C(F)(F)F)c2)ccc1-c1cc[nH]n1
",4.3801,0.712756791969,2.5664920800081177
"Cc1noc(C)c1CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
",2.8407400000000003,0.8566291277339999,2.806760076326769
"O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)N1CCSCC1
",0.4821,0.8297460944499999,3.4690514850234493
"CCCOc1cccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1
",1.2708,0.838389984923,3.64002194183019
"Cc1ccccc1CC(=O)N1CC[C@@H](C)C[C@@H]1C
",3.18452,0.771942602632,2.7072303940652946
"Cc1cccc(Nc2ccc(C3CCN(S(=O)(=O)c4cn(C)cn4)CC3)nc2)n1
",2.83042,0.687908112217,2.7118120948298454
"O=C(Cc1cccc(F)c1)Nc1nc2ccccc2s1
",3.6166,0.778335772017,1.7526295884948837
"COc1ccccc1CN1CCN(C(=O)Cc2cc(C)on2)CC1
",1.87852,0.843445309915,2.0580950113478793
"Cc1cc(CN(Cc2cc(C)on2)c2ccccc2)no1
",3.48624,0.7012558488259999,2.3816009974813497
"CCOC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
",2.0160400000000003,0.9266687722,1.8559325614353703
"C[C@@H](CN(C)C(=O)Nc1ccccc1SCC(N)=O)c1ccccc1
",3.5314,0.7270835109649999,2.632631449953143
"C[C@@H]1C[C@@H](c2nc(-c3cccc(Br)c3)cs2)CCO1
",4.8551,0.74650909119,3.2043552962132797
"C[C@H]1CC[C@@H](C)N(C(=O)c2cccc(N3C(=O)CCC3=O)c2)C1
",2.6006,0.7863092696840001,2.9556754525856745
"CC(C)n1nccc1NC(=O)CCN1Cc2ccccc2C1=O
",2.4486,0.921514924232,2.333566755222355
"C[C@@H](C(=O)NCCC1=CCCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2
",2.3409,0.6292377907419999,4.2658381056029135
"COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)c2scnc2C)c1
",3.81562,0.477359903336,2.525967401438457
"Cc1cc2ncc([C@@H](C)[NH2+][C@@H]3CC(C)(C)c4ccccc43)c(C)n2n1
",3.3931400000000003,0.7816069610799999,4.1568949515027676
"Cc1cc(C[NH2+]C[C@@H]2CCCC[C@@H]2O)ccc1Br
",2.37202,0.8802806830700001,3.9874231361467416
"C[C@H](Cc1cccs1)C(=O)Nc1cccc(C[NH+]2CCC(O)CC2)c1
",2.105,0.7428251873839999,3.848371614788308
"CC[C@@H](Nc1cncc(C(=O)OC)n1)C1CCCCC1
",3.034,0.828726780662,2.94974680153347
"COCCOc1ccc(C[NH+]2CC[C@@H]([NH+]3CCCC3)C2)cc1
",-0.4523,0.693444842563,5.045551129993863
"COc1ccccc1[C@H]1CCCN1C(=O)c1cc(C)on1
",2.96892,0.861678529116,2.5158528451976814
"CCS[C@@H](C(=O)Nc1cc(-c2ccncc2)nn1C)C(C)C
",3.1983,0.875109622839,3.0690350031376408
"O=C(CCc1cnccn1)N[C@H]1CCCc2nc(-c3ccccc3)ncc21
",3.06,0.7483082761759999,2.870570763526612
"NC(=O)CC[C@H](C(=O)[O-])N1CCOC1=O
",-2.1774,0.594220420896,3.71098657433866
"Cc1cccc(CN2CC[NH+](Cc3[nH]c4ccccc4c3C)C[C@@H]2CCO)n1
",1.83144,0.616654860873,4.160708769146298
"Cn1ncc(Cl)c1C(=O)NC(=S)N1CCSCC1
",1.137,0.7986646234870001,2.82572404137653
"CC[C@@H](C)[C@H](NS(C)(=O)=O)C(=O)/N=c1/sccn1C
",0.4778,0.8764337901010001,3.6410408346748175
"CCCOC(=O)c1ccc(NC(=O)c2ncccc2C(F)(F)F)cc1
",3.9195,0.800767063933,2.0762987278154377
"CC(=O)c1c(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc2c(C)cc(=O)oc12
",4.08482,0.155273197945,2.443041552759828
"Cc1cc([C@H]([NH2+]C(C)C)c2ccc(Br)o2)c(F)cc1F
",3.68992,0.875243315344,3.872139379131309
"CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)Cc1cccc(F)c1F
",2.2756,0.8445006243880001,3.0762525213125467
"COc1ccccc1-c1csc(NC(=O)C2CC2)n1
",3.1672,0.918141134243,1.8210540717296464
"CC(C)Oc1ccc(CNC(=O)NC[C@H]2CCC[C@@H]2O)cn1
",1.829,0.753555034469,3.0497567570219233
"COC[C@H]1CN(C(=O)c2ccc(OC)nc2OC)CC12CCOCC2
",1.614,0.81057554701,3.83068012991135
"CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)c1
",4.5956,0.519072310527,2.0190510290315067
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C1CC1)C1CC1
",4.00012,0.830897239293,2.3569340669062058
"Nc1ccc2cc(Cl)ccc2c1
",3.0754,0.607936452844,1.6398954075616832
"CC1(C)C[C@H]2C[C@](C)(CN2c2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])C1
",4.2001,0.503585318006,4.219065782861857
"COc1ccc(C)cc1[C@@H](C)NC(=O)CCN1C(=O)c2ccccc2C1=O
",2.86712,0.791827774904,2.4217311866035343
"CCc1ccc([C@@H](C)NC(=O)[C@H](C)N2CCN(CCO)CC2)cc1
",1.4246,0.800602362767,2.689794036127692
"COC[C@H]1CCC[NH+](Cc2ccc(OCc3c(C)noc3C)cc2)C1
",2.3117400000000004,0.837855557046,4.04492874271156
"CCC(CC)Nc1ccc(N)c(OC(C)C)n1
",3.0515,0.7888147863770001,2.483351197225172
"Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)no1
",3.69582,0.908378998519,2.4595385865905173
"CN1c2ccccc2C(=O)N[C@@H]1c1csc(-c2ccc(C(F)(F)F)cc2)n1
",4.7073,0.660046433493,3.0165741744577854
"CCCn1ccc2cc(NC(=O)N3CCN([C@@H](CC)CO)CC3)ccc21
",2.9717,0.8263878273720001,2.8326308971813567
"O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ncc(Cl)cc1Cl
",4.0427,0.631883810186,2.1470282249747257
"CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=O)[C@@H]2c1ccc([N+](=O)[O-])cc1
",2.0074,0.629610024631,3.1524883845588434
"O=C([O-])CSc1nc2c([nH]1)CCCCCC2
",0.9107,0.807996233511,3.1589645288600376
"CNC(=O)[C@H]1CCC[NH+](Cc2ccc(C(=O)OC)c(F)c2)C1
",0.1532,0.7988824321629999,4.142308650606919
"CCCC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(\C)NCc1ccco1
",3.8547,0.74343698653,2.492310778444951
"COc1ccc2cc(C(=O)N3CCN(c4ccccc4O)CC3)c(C)nc2c1
",3.21982,0.7475096389560001,2.1080558138934307
"O=C([C@H]1CCCO1)N1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1
",1.3214,0.908322598136,2.9642156272670164
"O=C1COc2ccc(NC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1
",3.4388,0.709031669005,2.5286103349021314
"CCS[C@H]1CC[C@H](NC(=O)Cc2cccc(O)c2)C1
",2.7251,0.866783058867,3.0963117064696903
"C[C@H](CO)[C@@H](C)NC(=O)NCc1cc(F)ccc1Br
",2.4043,0.7751094708640001,3.0402566536793447
"COCc1nc(C[NH2+][C@H]2CCCc3c2cnn3C(C)(C)C)cs1
",2.382,0.913102955978,4.1944568083902345
"COc1ccc(C(=O)OCc2nncn2C2CC2)cc1-c1ccccc1
",3.6456,0.6189427573749999,2.2271045663867373
"CN(C)C(=O)C1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1
",5.0451,0.5399813574769999,2.6748624868128097
"CC1(C)C(CNc2nc3ccccc3cc2C#N)C1(C)C
",4.20058,0.8794155823790001,2.6058266163835864
"CCCS(=O)(=O)[C@@H](C)C(=O)Nc1nc2c(cc1C#N)CCC2
",1.59378,0.895312171978,3.2017479665676545
"CCN(c1ccc(C(=O)N2CCC[C@H](C(=O)NC)C2)cc1)C(C)C
",2.5195,0.900577168243,2.6043302805037833
"C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](C)C(N)=O
",1.874,0.876884628717,2.7802884346593952
"Cc1ccccc1C[NH2+]CC1CC[NH2+]CC1
",0.03182,0.738065210519,4.491851912336875
"C[C@@H](Sc1nc2c(cc1C#N)CCCC2)C(=O)N(C)Cc1ccccc1
",3.97128,0.726378887883,2.8287464896969485
"COC(=O)c1nc2c(C)cccn2c1Br
",2.19182,0.747433903573,2.3865402482598266
"CC(=O)N[C@H](C(=O)N1CCC[C@H](n2cc[nH+]c2)C1)C1CCCC1
",1.1606,0.916070721834,4.124728643145115
"Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]32)s1
",3.85292,0.7945677514139999,3.1641303585623346
"CN(C)c1ccccc1CN1CCn2c(nn(C)c2=O)C1
",0.6636,0.8469389013140001,2.634696032426953
"CN1CCO[C@@H](CNc2cccc(F)c2C(=O)[O-])C1
",-0.0683,0.852069632554,3.2736007807718868
"C[C@H](CC(=O)OCc1ccc(-n2ccnc2)nc1)c1cccc(F)c1
",3.6434,0.626545939465,2.7952696917113857
"CCc1ccc(CC2(C)C[NH2+]C2)s1
",1.4363,0.7607966036220001,3.888182057701133
"CN1C(=O)NC(=O)C12CC[NH2+]CC2
",-1.736,0.465984399777,4.860542820928184
"O[C@@]12CCCC[C@H]1C[NH+](CC1=CCCOC1)CC2
",0.5429999999999999,0.717368382287,5.214310392213797
"CC[C@@H]1CCCN1C(=O)N(CC(=O)[O-])CC(F)(F)F
",0.595,0.7718051858249999,3.5284283221361834
"Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccs2)cc1
",4.8935,0.35696111392200003,3.0388305920296417
"C=CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",0.98,0.700958313355,4.065911389287994
"Clc1cccc2c1SCC[C@H]2[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",3.495,0.8582165689069999,5.468914700122348
"CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O
",2.20218,0.5397733051120001,2.894286464176549
"Cn1cc([C@H](CNC(=O)N2C[C@H]3CCCC[C@@H]3C2)[NH+](C)C)cn1
",0.4373,0.8634882988320001,4.33494094439835
"CCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)no1
",3.5325,0.7299561782610001,3.250150615582021
"CCCc1cc2c(c(=O)n1CCO)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
",3.31808,0.7592567572910001,3.2485379882093937
"Cc1cc(F)cc(NC(=O)c2ccc(Br)cc2N)c1
",3.73112,0.8039031947830001,1.959974683169488
"CCCCNC(=O)[C@@H]1[NH+]=c2ccccc2=C1NC(=O)c1ccc(Cl)cc1
",-0.1231,0.639547788162,3.4546188389692984
"CCc1ccc(OCC(=O)/N=C2/N=N[C@@H](c3ccco3)S2)cc1
",4.0012,0.8011106005419999,3.504972809450024
"CCN1CCC([NH2+][C@@H]2CCc3cc(N)ccc32)CC1
",1.3038,0.813991678083,3.8986412452131067
"Cc1ccc(S(=O)(=O)/N=C(\[O-])N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1
",-0.94358,0.513212357487,3.3814198843266823
"C/C(COc1ccccc1)=N\NC(=O)[C@H](C)Sc1nc2ccccc2s1
",4.348,0.357442613081,2.743598406536865
"C[NH2+][C@@H](C)c1cccc(OCC(C)(C)[NH+](C)C)c1
",0.2427,0.764598946497,4.531530035372811
"Clc1ccc(/C=N/c2ccc3[nH]ncc3c2)cc1
",3.9669,0.668036964573,2.277891768517314
"O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1cccc(O)c1
",2.6745,0.565020870338,4.612244076270646
"CC(C)Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
",3.956,0.731843319127,2.14043872023289
"COc1cc(C2=Nn3c(nnc3-c3ccc4ccccc4c3)SC2)cc(OC)c1OC
",4.4822,0.442915790869,2.5670990882177818
"N#Cc1cc(F)ccc1CN1CCC(OCCC[NH3+])CC1
",1.31038,0.8131603242550001,2.878455928124477
"N#CCOc1cccc(NC(=O)NCCOc2cccc(Cl)c2)c1
",3.44288,0.7369825261409999,2.0166388240569084
"Cc1cc(C)c(NC(=O)CNC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)c1
",3.02456,0.749107502649,2.310872423376484
"CC[C@H]1CN(Cc2cn(C)nc2C(C)C)CCS1
",2.8709,0.830392179465,3.4567735738343512
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC[C@H](O)C1
",1.5913,0.520557073444,2.5934944157613455
"CCC(=O)N[C@@H]1CCCN(C(=O)Nc2cccc(C)c2Cl)C1
",3.17092,0.884381626752,2.583945217513429
"CN(CC(=O)NCC(=O)[O-])c1ncccn1
",-2.2211,0.643697653529,2.910283090732948
"C=CCCC[C@H](C)OC(=O)[C@@H]1CNC(=O)C1
",1.4105,0.426633009591,3.5398467860790523
"CCc1ccc(C(=O)N[C@@H](C)Cc2cc(C)nn2-c2ccccc2)o1
",3.69712,0.7253207576790001,2.7622323135965416
"CCN(C(=O)CN1CCOC(C)(C)C1)c1ccccc1C
",2.45872,0.853273477975,2.3816258485488806
"COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1nc2ccccc2[nH]1
",4.24448,0.6488818496909999,2.4762878865430054
"CN1C(=O)/C(=C2/SC(=N)N(c3nccs3)C2=O)c2ccccc21
",2.54537,0.8065935147679999,2.8363823765241296
"C=CCNC(=O)N(C1CC1)[C@H](C)c1ccc2ccccc2c1
",4.2608,0.787665213997,2.7945753114808056
"COC(=O)C[C@H]1CCCCN1C(=O)C=C1CCSCC1
",2.384,0.5928924352139999,3.4453103642865037
"CS[C@H]1CCC[C@@H](NC(=O)CCC(=O)c2ccc(F)c(F)c2)C1
",3.7181,0.7796987709919999,3.0838345872010584
"Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)[nH]c2c1C(=O)CCC2
",2.94362,0.892865349156,2.3498768907110623
"O=C1CC[NH+](Cc2ccsc2)CCN1Cc1cccc(C(F)(F)F)c1
",2.5843,0.8782793057960001,3.8537304717763914
"Cn1cccc1C(=O)Nc1ccccc1-c1cnn(-c2nccc3nc(C(F)(F)F)ccc23)c1
",5.0921,0.387425010736,2.7236007593540226
"CC(C)[C@H](CO)Nc1ccc(C(=O)[O-])cc1
",0.4789,0.7752273879260001,3.024300204586116
"CC[C@@H](C)n1ccc(CC(=O)C2([NH+](C)C)CCCC2)n1
",1.423,0.8635010868809999,4.212607677499608
"C[C@H](C(=O)NC1CCCC1)N1CCN(c2ccccc2)CC1
",2.2559,0.928432416757,2.2344713800291935
"CC(C)c1cc(Br)ccc1NC(=O)CCCn1cncn1
",3.5829,0.844028361807,2.2509181967033545
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",4.06994,0.812054787687,3.061307588865405
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",2.1255,0.911060586097,3.2117573278492584
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",2.35002,0.929975704198,2.6570073977793283
"CC[C@H](C[NH2+]Cc1ccc(SC)cc1)[NH+]1CCCC1
",0.9292,0.7230380818600001,5.0166678186396805
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",2.91502,0.675328784456,2.288235733684223
"O[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccccn1
",0.4485,0.771568643503,4.106789121842331
"CC[NH+](Cc1ccccc1N1CCN(C(C)=O)CC1)[C@@H](C)c1ccc(F)cc1
",2.6602,0.826279046983,3.6149923783640836
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",1.99024,0.8817679349950001,3.9063408670769073
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",3.97832,0.846281996654,2.0725609607190023
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",3.5018199999999995,0.797239342604,2.005627209584425
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",3.0056,0.572297704419,2.1941467805254757
"Cn1nccc1CNC(=O)CCl
",0.2751,0.707634034418,2.4221821208483973
"CCC(CC)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O
",4.1084,0.7520625660920001,3.4391550823304886
"CC[C@H](C)NC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21
",2.7603,0.900669226142,2.6330763650544124
"COc1cc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1C
",2.46856,0.457233124934,2.234878011090609
"COc1cc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc(OC)c1
",2.94952,0.7257380619949999,2.1749939351952072
"Cc1ccc([C@H](CNC(=O)C(C)C)N2CCOCC2)cc1
",2.14052,0.906386244954,2.4453503419382283
"COC(=O)C[C@H]1CCCC[NH+]1Cc1c[nH]nc1C
",0.21862,0.7722317153980001,5.039668385015519
"C[C@H]1CN([C@@H](C)C(=O)NC2CCCC2)CCO1
",1.1544,0.81466355343,2.8552537037600896
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",3.17422,0.662896118399,3.017581708844663
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",3.0904,0.531894494406,2.3372088020747075
"C[C@@H]1CCCC[C@H]1N(C)C(=O)c1cc([N+](=O)[O-])ccc1Cl
",3.8989,0.607367951325,2.9220074629994763
"COc1cc(C#N)ccc1OCCOc1ccc([N+](=O)[O-])c(Cl)c1
",3.5862800000000004,0.420195194089,2.1269763171932325
"O=C([O-])Cc1ccccc1[C@H]1CCC[NH2+]1
",-0.6227,0.744709976628,4.527095223712541
"CC[C@@](C)(CNC(=O)c1c(C)noc1C(C)C)N1CCOCC1
",2.33712,0.8711304602459999,3.2516010856514352
"CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1
",-0.8819,0.776185473245,3.864620543509092
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",5.78414,0.332723757328,3.3018397684913925
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",1.4234,0.776667982325,2.750950536200886
"O=C(c1csc(-c2cccs2)n1)N1CCC[C@H]1c1ccsc1
",4.9104,0.645910889399,2.9095170789936886
"Cc1cc(N2CCC(C(=O)NCc3ccccc3F)CC2)n2nc(-c3ccc(Cl)cc3)cc2n1
",5.03002,0.419615674878,2.43308156338063
"COCCn1ccc2ccc(NC(=O)N(C)[C@@H]3CC[NH+](C)[C@H](C)C3)cc21
",1.817,0.86148425616,4.279830573346636
"COCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1Cl
",2.4997,0.6605843085490001,2.739486799937149
"COCCC[NH+]1CC[C@H](CNc2ncnc3nc(C)cc(C)c23)C1
",0.99484,0.7520886492129999,4.458959223568414
"Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1C
",0.36414,0.5893911776240001,3.6473491910981237
"C[C@@H]1CCCN(C(=O)CCCn2ccnn2)[C@@H]1C
",1.7053,0.823492161036,3.2887000592236646
"C[C@H](NC(=O)Nc1cc(F)ccc1-n1cccn1)[C@@H]1CCCO1
",2.7004,0.9064891763,3.1059978739143457
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",2.46632,0.770020706133,3.2352013276810494
"COC(=O)c1cc(CN2CCC[C@H](C[NH+]3CCC(C)CC3)C2)c[nH]1
",1.3281,0.80779817801,4.124436209357537
"COc1ccc(C[C@H](CO)Cc2nc(C)c(C)s2)cc1
",3.16224,0.876212549081,2.7013608992778284
"CSc1ncnc(Nc2cccnc2)c1C#N
",2.20878,0.659544221491,2.5038251375705407
"C[C@@H]1CN(CC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)C(C)(C)CO1
",2.7230000000000003,0.8573825109990001,3.841023830445305
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",3.16324,0.810331834311,2.1818204669458723
"CN(C(=O)c1ccc2c(c1)CCC2)C1CCC(=O)CC1
",2.759,0.8245587010940001,2.283051827780101
"Cc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H](CO)c2ccccc2F)c1C
",1.55334,0.752561849446,2.7247841578422687
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",3.4644,0.872936982911,3.701368357917711
"O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1
",4.8776,0.5741643457410001,2.8516658923585685
"O=C(/C=C/c1cccs1)Nc1ccc(C(=O)NCc2ccccc2)cc1
",4.33,0.614635059841,1.887241635212648
"CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCC(O)CC1
",0.5893,0.733265745737,3.936529481442793
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",3.3179199999999995,0.633764349436,2.7131172755982416
"CC(=O)NC(C)(C)c1noc(COc2ccc(Cl)c3cccnc23)n1
",3.2214,0.7392714034160001,2.5625145328799395
"CCn1cc[nH+]c1-c1cccc(NC(=O)[C@@H]2CCO[C@H]2C)c1
",2.3526,0.942939290486,4.173902237348047
"NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl
",0.9242,0.767306349885,3.0546164281061152
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)C1
",2.5279,0.811418124478,4.419186110851994
"COCc1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC)s1
",3.1075,0.765351034435,2.3474682703381227
"CCCc1nc(NC(=O)Cc2csc(-c3cnccn3)n2)sc1CC
",3.7527,0.662128836823,2.670287774638181
"NCc1ccc(C(F)(F)F)nc1Oc1ccccc1F
",3.4905,0.859005948875,2.2768914597271017
"NC(=O)c1ccc(/C=C/C(=O)NNc2cccc(Cl)c2)cc1
",2.5954,0.583908470787,2.060919883241347
"O[C@@H](Cc1ccc(F)c(F)c1)c1c(F)cc(F)cc1F
",3.6582,0.831805408483,2.6449701483620767
"Cc1cnc2c(C(=O)N3CC[C@@H](C(=O)NCCc4c[nH]c5ccccc45)C3)cnn2c1
",2.34002,0.5226336319899999,2.9401098514448343
"CCOc1ccc2c(c1)CN(C(=O)c1c(C)nc([O-])nc1SC)CC2
",2.17772,0.617629303178,2.8781811262865333
"COc1cc([C@H](C)N[C@@H](C)c2cccc([N+](=O)[O-])c2C)ccc1F
",4.46272,0.5991709739909999,2.9800627069746413
"CC(=O)N(CCc1ccccc1)CC(=O)N(C)[C@@H](C)c1ccco1
",2.8902,0.7788171277949999,2.697936104530504
"CC(=O)OCC(=O)NC(=O)Nc1ccc(C)cc1C
",1.51464,0.8181515471590001,1.8136914774611697
"C[C@@H]1C[C@@H](NC(=O)NCC(C)(C)O)CN1c1ccccc1
",1.7239,0.797409308787,3.0736693365161587
"Cc1ncccc1C(=O)NCCCO
",0.50222,0.699889589474,1.8826403490057488
"CSCc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1
",3.6941,0.819695334807,1.8010074646235026
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",-0.5924,0.7827928118619999,3.6652282452312734
"CCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2-n2cnnn2)C1
",1.2494,0.92228854051,2.673957279591651
"CN(Cc1cnn(C)c1)C(=O)CNc1cccc(C(=O)N2CCC[C@@H](O)C2)c1
",1.0875,0.787109882706,2.830984422787475
"Cc1ccc(CNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)cc1
",4.84504,0.393331172748,2.572810635523524
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",2.15082,0.911188597906,3.588768794687832
"CCN(CC(=O)NC(C)C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
",2.4997,0.837714056648,2.392654665110969
"CN1C(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2C1=O
",2.5282,0.746390877829,2.0462306177084653
"CONC(=O)Cn1nnc(-c2ccccc2)n1
",0.0177,0.7739223004260001,2.2205808675548417
"O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1c1cccs1
",4.2338,0.571749901115,2.677845791152251
"CNC(=O)NCC(=O)N[C@H]1CCSc2ccc(F)cc21
",1.4078,0.7980275208959999,2.8624979871899168
"CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1
",0.5636,0.840896493467,2.6367693558212864
"COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1
",4.258,0.56321818317,3.2889034289815724
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F
",2.3542,0.833690176929,3.1791863218970797
"CC(C)c1ccccc1[C@H](N)C[NH3+]
",1.0517,0.7254585485089999,3.3830957879611523
"O=C(NCCCc1ccccc1)N1CCCCC[C@H]1c1ccncc1
",4.3411,0.79042307532,2.4524289432706383
"COc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)(C)C)cc1
",3.7703,0.890739327764,3.3222652679547915
"O=C(NCCc1ccc(F)cc1)N1CCC[C@H]1C[C@H](O)c1ccccc1
",3.6659,0.807485637213,2.801538919075501
"O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cc(Cl)c[nH]1
",2.3217,0.8921811469740001,2.1588669177023916
"CCOc1cc(/C=C/[N+](=O)[O-])cc(I)c1O
",2.6429,0.519789370655,2.6455599243644325
"Cc1ccccc1NC(=O)c1nc(N2CCSCC2)c2cn(C)nc2n1
",2.47722,0.764783729141,2.6958688740790446
"CC(C)NC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1
",4.3725,0.6775525855600001,2.6477866144370736
"CC[C@H](NC(=O)CS(=O)(=O)CC(C)C)c1cccc(Cl)c1
",2.9781,0.826793631984,2.726429108933944
"Cc1cncc(C(=O)Nc2cnn(CC(=O)NCC[NH+](C)C)c2)c1
",-0.90048,0.6425870426870001,3.156737511223083
"CS(=O)(=O)CCC[NH+]1CCCC[C@H]1[C@@H]1CCCCC1=O
",0.6178,0.8247857316060001,4.717884574592793
"CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]12
",4.8523,0.546945266735,5.131984897506351
"CC(=O)c1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)cc1
",4.3696,0.754505484774,1.9313170154511847
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1
",1.6129,0.93208745071,3.9967826349396502
"Cn1cnc(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)n1
",0.5822,0.646859496847,2.3782317294573723
"C1=C(c2ccccc2)N=N[C@@H]1[C@@H]1NN[C@H]2SC(c3ccccc3)=NN21
",2.99,0.885909823956,4.3013472241692075
"Cc1noc(C(C)C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",4.65382,0.594440258192,2.2628844084090307
"Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCC([NH+]2CCCC2)CC1
",1.50662,0.852527793817,3.349569194554672
"C[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(NC(=O)c3ccco3)cc2)C1
",3.174,0.877743352375,3.667440155513344
"O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2
",4.3835,0.651803942131,2.9950422395136465
"CC[C@H](C)C[NH+](C)[C@@H]1C[C@H](C(C)(C)CC)CC[C@@H]1[NH3+]
",1.7626,0.742639822895,5.5539285209787925
"Cc1cccc(OCCN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
",3.70762,0.572477531281,2.0054992375564518
"Cc1ccccc1CNC(=O)C[NH+]1CCC[C@@H]1CN1CCOCC1
",-0.00928,0.79261803964,3.994177837997464
"Cc1nc(NC(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)ccc1Br
",1.64732,0.914659611977,3.4698324977305504
"Cc1ccccc1COC1CCN(C(=O)N[C@H]2CCOC3(CCCC3)C2)CC1
",4.17742,0.8115929998899999,3.472012936032338
"COc1ccc(C(=O)OCc2ccc(Br)cc2)cc1[N+](=O)[O-]
",3.7229,0.44485822458,1.8116083508815863
"COc1cccc(Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1
",4.1965,0.451859750785,1.941984759852536
"COc1ncccc1C(=O)NCCNc1nnnn1-c1ccccc1
",0.9078,0.625369223699,2.273472521740393
"CC[C@H](NC(=O)C(=O)Nc1cccc(C(N)=O)c1C)c1ccc(C)cc1
",2.60834,0.7181065533050001,2.480801682809888
"Cc1cc(CNC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]n3C)no1
",1.36542,0.760649859462,2.7521880278706146
"Cc1cccc(C(=O)N2CCC[C@@H]2CN2CCOCC2)c1
",1.93182,0.8567872060100001,2.435208986433496
"Cc1nc2ccccc2n1CC(=O)N1CCCC1
",1.96712,0.812846370662,1.8570453076487183
"C[C@@H]1C[C@@H]1c1ccc(CN(C(=O)C2CCN(C(N)=O)CC2)C2CC2)o1
",2.6847,0.887090780616,3.2593254818419943
"O=C(NC1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1)c1ccccc1
",3.8833,0.748770215334,1.9998596433098133
"COc1ccccc1CN(C(=O)C1[C@H]2CCCC[C@@H]12)C1CC1
",3.6224,0.809420064798,3.2007690594650335
"O=C(NCc1ccccc1F)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
",4.349,0.577608644676,1.9236734685297705
"CC(=O)N[C@H](C(=O)Oc1ccccc1Br)C1CCCC1
",3.0494,0.669315751695,2.6974815036734348
"C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccc(Cl)cc4)c(=O)c23)C1
",4.1763,0.390288773071,2.9151927397367
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)nc1
",1.1981,0.622082660161,2.9479973492450386
"Cc1ccc(F)c(C[NH+]2CC[C@@H](S(=O)(=O)NC3CC3)C2)c1
",0.37312,0.8435441357719999,4.332587904155416
"CC[NH2+][C@@H](Cc1ccnc2ccccc12)c1ncc[nH]1
",1.825,0.745683600309,3.7024978754372624
"Cc1c(C(=O)N(c2ccc(C#N)cc2)C2CC2)cnn1Cc1ccccc1
",3.9207,0.672716330535,2.3150354523475123
"C#CCOc1ccc(CCN[C@@H](C)c2cnc3cc(C)nn3c2C)cc1
",3.25144,0.655318712325,3.0162365104869693
"COc1ccc(Cl)cc1NC(=O)CCn1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21
",4.49484,0.448553579549,2.3479217423959358
"Cc1csc([C@H](C)NC(=O)c2c(O)cc(F)cc2F)n1
",2.92632,0.907486224544,2.896582968874899
"CSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)N(C(C)=O)c1ccc(Cl)cc1-2
",4.4971,0.547931534585,3.0953425532645915
"O=C(CCCCl)c1cccs1
",2.9498,0.519820430728,2.151281229597478
"Cc1nc(Br)ccc1NC(=O)c1ccc(F)cc1Cl
",4.19732,0.797750092068,2.1122450973706712
"C[C@]1(C23CC4CC(CC(C4)C2)C3)CCC[NH2+]1
",2.3187,0.699237514436,5.516988737214126
"O=C(CCSc1nnc([O-])[nH]c1=O)Nc1ccc(F)cc1
",0.4985,0.7937308586759999,2.7657533987894047
"CSc1ccc(CNC(=O)COc2ncnc3oc(C)c(C)c23)cc1
",3.25674,0.6713699211399999,2.467829351019546
"COc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3=O)cc1OC
",2.8764,0.613296141414,2.2715759564427582
"CC(C)C[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)N1Cc2ccccc2C1=O
",2.994,0.740348004836,3.2951904713188185
"O=C(/C=C/c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
",5.0107,0.756733186154,1.8826481995575008
"CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
",-0.9453,0.619380331162,5.130114132041178
"CCC(CC)(C[NH3+])N1CCOCC1
",0.1193,0.6968245732439999,3.5259474423165185
"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CC=C(c3ccccc3)CC2)cc1
",3.529,0.750100089261,2.686993942394245
"CC[C@H](NC(=O)CCCc1cc(F)ccc1F)[C@H]1CCCO1
",3.3613,0.822463227187,3.093635665210508
"C[NH+](C)[C@H](CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1ccccc1
",1.8487,0.646395872193,3.6782700390050764
"CCCOc1nc(Nc2ccc(Br)cc2C)ccc1N
",4.2671199999999985,0.821271098372,2.2143748613255028
"O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)c1ccco1
",4.3289,0.5746148853999999,2.20953117885459
"CC(C)[C@H]([NH3+])C(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1
",-0.3834,0.7052447414390001,4.815484964356937
"CCOc1ccc(O[C@H]2CCC[C@H](O)C2)cc1
",2.7676,0.8683098046950001,2.630380155879399
"C=CCN1C(=O)N/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O
",3.1644,0.5281463058470001,2.483561074748982
"COC(=O)N1CCC[C@H]1C(=O)NCc1c(F)cccc1OC(F)F
",2.2741,0.889928000253,2.7851988119723146
"Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1[N+](=O)[O-]
",3.3985199999999995,0.162343043774,3.1960731505952458
"CS(=O)(=O)CCN1CCc2ccc([N+](=O)[O-])cc2C1
",0.9975,0.616940328447,2.275427345891384
"COc1ccc(C)cc1N[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O
",3.12922,0.658156115184,2.6569017796234733
"COCCN1C[C@H](C(=O)Nc2cccnc2-n2cccn2)CC1=O
",0.7007,0.857258196649,2.8422201558458315
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
",3.6621,0.479873451822,2.7997422635266123
"Nc1cnn(CC(=O)Nc2ccccc2I)c1
",1.7086,0.8410194252650001,2.2050117741482484
"COC(=O)C1CCN([C@@H](C(=O)NC2CC2)c2ccccc2)CC1
",1.8913,0.8481804275589999,2.4453531397511803
"CCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C
",1.48262,0.5927627001479999,4.041935083757553
"CC1=N[C@H]2c3c(oc(C(=O)NCc4cccc(Cl)c4)c3C)CC[C@H]2S1
",4.69252,0.80965190473,3.669305151162264
"CN(C)C(=O)[C@H]1[C@H](C(=O)N(C)C)C1(c1ccccc1)c1ccccc1
",2.3951,0.860448227693,3.1270927059222613
"COCCn1cc(NC(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)cn1
",2.5234,0.903514289335,3.082449896557714
"Cc1cccc(CN(C)C[C@H]2CC[NH2+]C2)n1
",0.40512,0.8139809084440001,4.002712415832908
"CC(C)c1nc([C@H](C)NC(=O)c2nc(Cl)ccc2Cl)cs1
",4.4593,0.797363684147,2.9492770557239982
"COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1
",5.0983,0.323737712223,2.285489018287711
"CC(C)CC1=NC(c2cccc(C[NH+](C)C[C@H]3COCCO3)c2)=NC(=O)C1
",1.2807,0.793260612475,4.552141205635675
"COCc1cc(C(=O)N(C)Cc2nnc(C3CC3)n2C)ccc1F
",2.2502,0.815814325255,2.4437174193746345
"COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C(C)(C)C)ccc1=O
",2.0963,0.6471673248740001,2.2624338850680563
"C[C@H](C(=O)N[C@H]1CCOc2ccccc21)[NH+]1CCc2sccc2C1
",1.7176,0.898067661646,4.335683561213351
"Nn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccccc1Br
",3.2569,0.369191736903,2.123585851561259
"Cc1ccn2ncc(C(=O)NCCCNC(=O)C3CCCCC3)c2c1
",2.45912,0.791534977312,2.311420466945874
"O=C([O-])[C@]1([NH2+]C2CC2)CC[C@@H](SCCCO)C1
",-1.131,0.597355464047,5.181390610470399
"CC[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1
",4.03552,0.644467886766,2.3144173486609705
"CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1
",2.2974,0.6382207512,2.535817189269052
"O=C(CC1=c2ccccc2=[NH+]C1)OCc1nc2ccccc2n1C(F)F
",0.4294,0.689151233331,3.385183951002121
"CCC(C)(C)[NH2+]CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
",2.30842,0.809734673264,3.3928437701132945
"COc1ccc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1[N+](=O)[O-]
",4.1011,0.285565004465,2.2992902369703554
"O=C(Nc1ccccc1F)c1ccc(Cl)cc1F
",3.8705,0.8509104214830001,1.5631791182996049
"CC(C)CCC[C@H](C)NC(=O)Cn1c(=O)oc2cccnc21
",2.3205,0.8525110596950001,2.837236768585308
"O=C(Cn1cnc2ccccc2c1=O)N1CC[C@](O)(C(F)(F)F)C1
",0.9222,0.894654785122,2.968079231552734
"CCCN[C@]1(C(=O)OC)CC[C@H]([NH+]2CCCO[C@H](C)C2)C1
",0.14400000000000002,0.7279086905300001,5.06784615577096
"Cc1ccc(CNC(=S)NC2CC[NH+](C)CC2)cc1
",0.63622,0.721662966622,3.2778053537809266
"CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(N(C)C)cn1)(C3)C2
",2.5612,0.867622554194,4.875225455106504
"C[C@H]1CN(C(=O)c2ccncc2Cl)C[C@@H](C)S1
",2.701,0.783193276392,3.2725421652985496
"Cc1cc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)nc1C
",3.3743199999999995,0.789149152929,3.25497151422001
"C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCc1nc(-c2ccncc2)no1
",0.9101,0.7928498622419999,2.9882875729683747
"COC(=O)Nc1ccc(OC(=O)CCn2ccc3ccccc32)cc1
",3.8153,0.5496744908,2.040874313099719
"CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(Cl)cc1C
",2.8917200000000003,0.83221867268,2.9492876026256543
"C[C@H](NC(=O)NCCCC(C)(C)C)c1nc(C(C)(C)C)no1
",3.5536,0.7954950329620001,3.0369282848700427
"C[NH2+]C[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1
",0.657,0.749572018418,3.161812127676304
"C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2cc(C)n[nH]2)C1
",2.73632,0.652456197316,3.63948516001709
"COc1ccc2cc(CN(C)C(=O)C[n+]3cccc([O-])c3)ccc2c1
",1.8681,0.6728038854809999,2.8765405102828168
"CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(Br)c1
",1.8375,0.827930127608,2.106045026160668
"COC(=O)CN(CC#N)Cc1c(C)cc(Cl)cc1C
",2.45542,0.6137457855139999,2.5029964548367367
"O=[S@@](CCSc1ccccc1F)c1ccccc1
",3.7256,0.754305055391,2.696094532414232
"CCc1ccc(C(=O)C(F)(F)F)cc1
",2.994,0.666645658071,1.8198186314301823
"CCC[C@@H]1C[C@H]1NC(=O)CNC(=O)c1ccoc1
",1.3142,0.8083522281380001,3.200421326191991
"C[C@@H](O)C[C@H]1CCC[NH+]1C/C=C/c1ccccc1[N+](=O)[O-]
",1.4262,0.6215084433820001,4.6677605836528935
"O=C(c1ccc(Br)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
",5.5014,0.402519146391,2.447551951002122
"CCNS(=O)(=O)c1ccc(C(=O)N(C)c2nccs2)cc1
",1.7179,0.914629573633,2.2792120554454325
"N#Cc1c(F)cccc1N1CCC[C@H](c2nc3ccccc3[nH]2)C1
",3.95768,0.750751776251,2.7462103804038818
"Cc1ccc(C(=O)N(CCC#N)Cc2ccco2)cc1Br
",3.9066,0.796846605986,2.266583124995403
"CC(C)(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",3.17798,0.8219992573549999,2.6374485201593783
"CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CC[C@@H](C)[C@H](O)C1
",1.0263,0.665346782928,4.523922260958504
"CC(=O)N1CCC[NH+](CCc2scnc2C)CC1
",0.13112,0.868324103533,4.378675962974622
"C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)c1cc(F)ccc1O
",1.7232,0.865813628231,4.203228029369094
"CCn1cc(NC(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)cn1
",3.11132,0.84095905805,2.6475113993849018
"Cc1ccc(OCC(=O)N2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)cc1
",1.67962,0.91817192582,3.9769946750734313
"O=C([O-])/C=C\[NH+]1[C@H]2CC[C@@H]1CC(O)C2
",-2.1794,0.5249990498229999,6.830867299414206
"Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)ccc2o1
",4.22872,0.7212768861130001,2.4732968083902325
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)c2)C1
",3.9705,0.644620539141,3.2507287912656273
"CC(C)(C)[NH2+]Cc1nccn1C[C@@H]1Cc2ccccc2S1
",2.462,0.940719708939,4.0272528451976815
"COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3cccc(F)c3)sc2c1
",4.3776,0.434527722727,2.3591143720706764
"C[C@@H]1CN(C(=O)c2cn[nH]c2N)C[C@H]1C
",0.7199,0.725991436937,3.4407381581718535
"CCn1c([O-])c(/C(C)=N/c2ccc(Cl)cc2)c(=O)c2ccccc21
",3.8891,0.657445032072,2.7290504848166552
"COC(=O)[C@H]1CCN(C[C@@H]2Cc3cc(F)ccc3O2)C1
",1.6241,0.7950526893909999,2.9528828768251394
"CCCCOCC(=O)Nc1cccc(N)c1
",2.024,0.574212583221,1.792459244579101
"O=C(Nc1cnc(-c2cccc(O)c2)nc1)c1ccccc1F
",3.2406,0.766191342698,1.9649467659808264
"COCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCC2
",3.244,0.796757995118,3.497881807818752
"CCCn1c(SCc2cnc(N)s2)n[nH]c1=O
",1.3124,0.809307514006,2.789149274148249
"O=C(OCc1nc(-c2ccccc2Cl)no1)c1ccco1
",3.34,0.675183897094,2.127514994959282
"CNC(=O)[C@@H](C#N)Cc1c[nH]c2cccc(Cl)c12
",2.24958,0.891794988797,3.1052861892189663
"O=C(N1CCCC1)N1CCCC[C@@H]1[C@@H]1CCC[C@@H]1O
",2.2177,0.7927251771770001,3.2690880923562418
"C=CCS(=O)(=O)/N=C(\[O-])[C@H]1CCCN(C(=O)c2ccccc2)C1
",0.8134,0.459658208688,3.3568041419701165
"COc1ccc(F)cc1NC(=O)CSc1nncn1-c1ccc(C)cc1
",3.45422,0.6570628539769999,2.056617223351393
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)N[C@@H](CO)c1ccco1
",0.8597,0.637383134248,3.87568665693794
"CCCc1c(N)cnn1C1CCCCC1
",2.923,0.8205827036300001,2.5265130830257423
"CO[C@]1(C)C[C@@H](NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)C1(C)C
",2.1958,0.842902249437,3.8276910580673933
"CC[NH2+][C@H](C)c1nnc(-c2c(F)cc(Br)cc2F)s1
",2.8901,0.915006622966,3.9880756830829287
"Cc1cc(C)c(NC(=O)CN(C)C(=O)Cc2cccs2)c(C)c1
",3.31296,0.8979912095460001,2.1375771356111954
"Cn1c(SCC(F)(F)F)nc2sc3c(c2c1=O)CCC3
",3.1381,0.621256648908,2.614415375811019
"CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N/O
",2.3883,0.484826651796,3.452720374385821
"COc1cccc(NC(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCOCC2)c1
",4.2449,0.453395576155,2.1508004298875747
"Cc1cnn(C[C@H]2CCCN2C(=O)[C@H](C)n2ccnc2)c1
",1.64022,0.866005014247,3.4384699731209327
"COc1cc2c(cc1C[NH+]1CCN(Cc3cccc(F)c3)CC1)OCCO2
",1.5062,0.870156069501,3.24578438442809
"COc1ccccc1OCC#CCNC(=O)c1ccc(F)cc1
",2.6465,0.8603585869779999,2.0216215911556517
"CCc1nnc(C[NH+]2CC[C@H](Nc3ccccc3)C2)o1
",0.9013,0.862601597033,4.220965563986329
"COc1cc(C[NH2+]CC2CCC2)cc(Cl)c1OC
",2.2207,0.862587274759,3.1650074259919148
"O=C([O-])c1ccc(F)c([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1
",2.9516,0.822368020869,3.925415049003597
"COc1ccc(NC(=O)C2CCC(C[NH3+])CC2)c(C)c1
",1.99042,0.8882106796799999,2.4376762349518777
"COc1ccc([N+](=O)[O-])cc1OCC(=O)c1ccc(Cl)c(Cl)c1
",4.1719,0.423736912833,1.9194386740727367
"COC[C@H](NC(=O)c1cc2c(C(C)C)nn(C)c2s1)C(N)=O
",0.9883,0.839143440843,3.1777575884711737
"Cc1sc(=O)n(CCC(=O)N(C)[C@@H]2CCCC[C@H]2S(C)(=O)=O)c1C
",1.73094,0.79246921787,3.6254771374480135
"CN(C[C@@H]1CCC[NH+]1C)c1ccccc1C[NH3+]
",-0.4582,0.755903304227,5.038771972990858
"CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl
",2.6147,0.748347985265,3.477648171413982
"CC(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n(N)c2=O)cc1
",3.4505,0.418840988715,2.2697289777931355
"CCC[C@@H]1CCC[NH+]([C@@H]2CCC[C@@](CO)([NH2+]C)C2)CC1
",0.3384,0.6845784256649999,5.8168499714356425
"Cc1nc2ccc(NC(=O)C(=O)NCCC3=CCCCC3)cc2o1
",3.08142,0.659339635122,2.4641545431204523
"CCC[C@H]1C(=O)C[C@@H](c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1
",4.4649,0.796484678259,3.2104516396183875
"Cc1csc([C@@H](C)[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)n1
",3.91282,0.5171245613000001,3.6315655129184283
"COc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCO)ccc1OCC(C)C
",3.99074,0.563830081834,3.0069758999184923
"Cc1cc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)nc(C(C)C)n1
",3.72612,0.720188503298,2.3706166063286656
"COc1ccc2ncc(/C=C/[C@@]34NC(=O)CN3c3ccccc3C4(C)C)cc2c1
",3.8805,0.7193370786409999,3.2469707727927624
"CN(CCCC(=O)N1CCc2c([nH]c3ccccc23)C1)C(=O)OC(C)(C)C
",3.6997,0.86639053826,2.44567673106879
"COc1cc(N)ccc1NC(=O)[C@H](C)[NH+](C)C1CCCC1
",1.0617,0.720536005811,3.905381538107671
"O=C1CSc2ccc(C(=O)OCc3nc4ccccc4[nH]3)cc2N1
",2.9641,0.7099613390710001,2.3783002765174905
"Cc1cc(F)cc(NCc2cc(=O)n3ccccc3n2)c1
",2.75412,0.7993129143809999,2.2531866973552472
"C[NH+]1CCN(C(=O)CN2C[C@H]3C[NH2+]CCN3C2=O)CC1
",-3.9735,0.5350510652889999,5.323822914893793
"CC[C@@H](C)c1ccccc1NC(=O)c1c(I)cnn1C
",3.7905,0.792545135214,2.7484876774996074
"CC[NH2+][C@@]1(CO)CC[C@H]([NH+](CC(C)C)C(C)C)C1
",-0.1974,0.600787334787,5.969442721676785
"Cc1nc(CCC[NH+]2CCC[C@H](c3nnc4ccccn34)C2)cs1
",1.88932,0.7750008284800001,4.362947607383007
"Cc1cccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2cccn2-c2cccnc2)c1C
",3.81584,0.538586033938,3.771122383377828
"Cc1cc(S(=O)(=O)N[C@H](C)[C@@H](C)N2CCOCC2)sc1C
",1.7524400000000002,0.899086594779,3.4445054387079783
"C[C@H](CCCO)N[C@H]1C[NH+]2CCC1CC2
",-0.5859,0.594771679399,5.718281065684128
"C[C@@H](CC(=O)NCCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1
",2.9745,0.759455469594,2.9440627989911468
"C[NH+](C)Cc1ccc(C(=O)NCC[C@@H](O)c2ccccc2)cc1
",1.1846,0.727886201606,3.104084974070708
"COc1cccc(CC(=O)c2ccc(SC)cc2)c1
",3.8425,0.5915601331270001,1.741954071729646
"Cc1c(C(=O)N2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)sc2nc[nH]c(=O)c12
",-0.15658,0.712015494906,4.509456613784149
"Cc1noc(C)c1C[C@@H](C)C(=O)N[C@@H](C(=O)N1CCOCC1)C(C)C
",1.46964,0.8471653820239999,3.1638639237070336
"COc1ccc(N2C(=O)CSC23CCN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1
",2.9646,0.6933715500159999,2.862513574245785
"O=C(NCC1CCN(C(=O)C(F)(F)F)CC1)c1ccc(Cl)nc1
",2.2657,0.853245284983,2.2998914213254817
"C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCOC
",3.4915199999999995,0.522349241421,2.567757887602058
"CC1CCN(C(=O)COc2ccccc2-c2noc(-c3ccccc3F)n2)CC1
",4.18,0.622900175306,2.190496240202544
"CCC[C@H](C)C(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1
",2.82234,0.856671999002,2.438850628166234
"COc1ccccc1-c1nn(C)cc1C(=O)N[C@H]1CC[C@@H](SC)C1
",3.1096,0.8929881356489999,3.1833493376742563
"Cc1nsc(N(C)C(=O)Nc2cccc(Cl)c2)c1C(=O)[O-]
",2.13672,0.940269636109,2.9846403815657734
"Cn1cc[nH+]c1C[C@H]1CCC[NH+](Cc2nnc(-c3ccccc3)n2C)C1
",0.6723,0.746982956537,4.95830061948036
"CC(C)(C)OC(=O)N1CC(=O)O[C@@H](Cc2ccccc2)[C@H]1Cc1ccccc1
",4.0029,0.724770315109,3.139133371548115
"O=C1N(CC2CCCCC2)CCC[C@]1(O)C[NH2+]Cc1cn2c(n1)SCC2
",0.986,0.7838805205500001,4.163308471314194
"N#Cc1cnn(-c2ccccc2)c1NC(=O)CCl
",1.92128,0.862419796134,2.2355728920552633
"C[C@H](NC(=O)[C@@H]1CCC[NH2+][C@@H]1C)c1nncn1C
",-0.6458,0.782746956541,4.568417567830632
"O=[N+]([O-])c1cc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)ccc1Cl
",4.70489,0.287236348696,2.4827072801326864
"COc1cccc(NC(=O)c2ccnc(C(=O)[O-])c2)c1
",0.706,0.8990102386480001,2.220699586600229
"O=C(Cc1ccccc1F)Nc1cccc2cn[nH]c12
",2.8832,0.7616735706100001,2.0349478908821546
"Nc1ccc2c(c1)C[C@@]1(C(=O)N=C([O-])NC1=O)[C@H]1C[NH+](Cc3ccccc3)CCN21
",-1.5423,0.438404909359,5.277733692723459
"CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(C)no2)C1=O
",1.48512,0.835475917425,2.9718915580322243
"O=C(NNC(=O)C1(c2ccc(F)cc2F)CCCC1)C(=O)N1CCCC1
",1.5464,0.622258829676,2.5799139994741993
"COCC[C@@H]([NH3+])c1ncc(-c2cc(F)cc(F)c2)[nH]1
",1.6744,0.873086442218,3.5726411291028017
"COc1cc2c(cc1C[NH2+][C@H](C)c1nnc3ccccn13)O[C@@H](C)C2
",1.8859,0.775657200825,3.994013358096176
"Cc1n[nH]c(C(=O)N[C@@H](CO)Cc2ccccc2)n1
",0.44652,0.7427447290729999,2.921249450341312
"C[C@H](Nc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
",5.1802,0.400999981115,3.026356624729688
"CC[NH+](C)CCn1c(CCl)nc2cccnc21
",0.7047,0.810701081029,4.038500421990685
"Cc1ccc([N+](=O)[O-])cc1OC(=O)[C@@H]1CCCN1C(=O)C1CC1
",2.20962,0.368343455721,2.6453725142228617
"CCc1nnc(S[C@@H](CC)C(=O)NCc2ccco2)c2cc3occc3n12
",3.818,0.472637152463,3.3684905712189193
"Cn1cc(C[C@H]([NH3+])C(C)(C)N2CCOCC2)cn1
",-0.3161,0.8285100159990001,3.766586804603581
"O=C(CSc1ccccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.85,0.582583533928,2.2316666207920264
"Cc1cc(C(=O)Nc2cccc(Cl)c2Cl)c(C)o1
",4.45554,0.846210534586,1.9561582831347728
"CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)N2CCc3cc(F)ccc3C2)c1
",2.8053,0.86340661929,2.2278459202579803
"N#Cc1ccc(N2CCCSCC2)cc1[N+](=O)[O-]
",2.40978,0.6051108620319999,2.553988276670648
"Cc1ccc(C(=O)[O-])c2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21
",3.32412,0.847526070809,3.826009081575342
"CCc1ccsc1CNC(=O)N1CCN(C(=O)N(C)C)CC1
",1.8193,0.92825982294,2.5351311755978543
"CC[NH+](CC)C(CC)(CC)[C@H]([NH3+])[C@@H]1CCOC2(CCC2)C1
",1.4297,0.7409055199,5.644623084526121
"CCc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21
",3.14732,0.8585827572660001,2.666119024335517
"CCC[C@H](C)COc1c(F)cc(C[NH2+]C)cc1F
",2.4730000000000003,0.797930013759,3.7429159851373335
"COc1ccc(C(=O)N2CCc3c(nc(C)[nH]c3=O)C2)cc1Cn1cccn1
",1.53022,0.7490436018150001,2.6492846600472792
"CCCn1nnnc1CS(=O)(=O)CCC(=O)N1CCCCC1
",0.4005,0.733534518277,2.5310481710825385
"Cn1ccc(C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)cc1=O
",3.6509,0.589542103193,2.6725065475502805
"COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1OC
",0.6668,0.63056111855,2.3939360985369795
"COc1ccccc1O[C@H](C)C(=O)Nc1cccc(C(=O)N(C)C)c1
",2.803,0.870882333081,2.2242854107749306
"C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]21C
",3.5567,0.67740184677,4.346288772619756
"CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1
",2.5618,0.67858996642,2.078028858940918
"COc1ccccc1[C@H]1CN(C(=O)C2CC2)C[C@H]1C(=O)N(C)Cc1ccccc1
",3.3058,0.744632824825,2.88870241867528
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",1.63114,0.85738321324,2.5455977805400387
"CCC[C@H](NC(=O)C[NH+](C)[C@@H]1CCSC1)c1ccccc1
",1.6642,0.809856747747,4.224032069963194
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",4.21876,0.798188557568,2.7497679665676547
"CO[C@@H](CNC(=O)c1ccc2c(c1)COCO2)c1ccccc1
",2.6706,0.918221856281,2.652432051700311
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Nc1cccc(C)c1C
",3.76334,0.7601158519519999,2.5514889080172547
"CC(C)[NH2+][C@@H]1CC(=O)N(Cc2cccc(F)c2)C1
",0.8984,0.860701182456,3.5695421892189665
"CSC[C@@H]1CCN(C(=O)CN(CCc2ccccc2)C(C)=O)C1
",2.2891,0.769452493687,2.760212548035204
"O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
",4.5148,0.455578714546,2.0439336888984254
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",1.16182,0.864992771974,2.9827993171422165
"CCc1ccccc1Nc1nc(N)c(C(=O)CC(C)C)s1
",4.2601,0.750609252949,2.414823196028987
"O=c1ccc([N+](=O)[O-])cn1CC[NH+]1CCC[C@@H]1C[C@H](O)c1cccs1
",0.989,0.574348113072,4.687146652121535
"CCn1nc(C)c(CNC(=O)CCOc2cccc(Br)c2)c1C
",3.36764,0.7862378028020001,2.166532080666141
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)C2CC=CC2)c1C
",2.18434,0.663589762268,2.7869116740077544
"NC(=O)c1cnc(NO[C@H]2CCCCO2)c(Cl)c1
",1.704,0.820675861551,3.208363745780052
"Cc1[nH]c2ccccc2c1CC(=O)OCc1nccn1CC(F)(F)F
",3.52102,0.699209765147,2.5475527746381825
"CCNc1nc(S[C@H](C)C(=O)N[C@@H](C)CC)nc2ccccc12
",3.4569,0.587437590993,2.940827616047212
"C[C@H](CC(N)=S)[NH+](C)Cc1cc(F)cc(Br)c1
",1.6676,0.815365681232,4.4477513960677815
"COC[C@@H](NC(=O)c1cnc(-c2ccoc2)s1)C(N)=O
",0.6332,0.827411054061,3.160934525651455
"CC[C@@H]1COCCN1c1ccc([N+](=O)[O-])c(C)c1
",2.51842,0.609807628464,2.768265266142043
"NC(=O)CCNC(=O)NCC1(c2ccc(F)cc2)CC1
",1.0319,0.736431707164,2.2028296415452857
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)/C=C/c1cccc(F)c1
",4.00692,0.7377414279979999,2.1198900321632643
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)Oc3c(C)ccc(C)c3C)c2C)n1
",3.96934,0.489898143495,2.5307277875776433
"COc1ccc(C[NH2+]C[C@@H](C)O)cc1
",0.1394,0.7217422356119999,3.5881588045404906
"C=C(C)[C@@]1(O)CCO[C@@H](C)C1
",1.4925,0.588434715239,4.030561330895806
"C[C@@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1ccccc1[N+](=O)[O-]
",-0.862,0.592788839757,4.8089757954224055
"COc1ccccc1/C=C/C(=O)N1CCC(NS(C)(=O)=O)CC1
",1.2486,0.829688008399,2.184966936435373
"CCC[NH2+]Cc1ccc(Br)cc1N1C[C@@H](C)[C@H](C)C1
",3.0147,0.81595733704,4.263677502309069
"CC[NH+](CC(C)C)[C@H](C[NH3+])c1cccc(F)c1
",0.6695,0.7455545428489999,4.777278954596209
"COc1cc(/C=C(/C(=O)O[C@@H]2CCOC2=O)c2ccccc2)ccc1O
",2.8001,0.501903939023,2.8604036622541216
"CC(C)(C#N)[C@]1(O)CCC[C@H](C2CC2)C1
",2.86748,0.750566592661,3.9448256253388343
"C[C@@H](CNC(=O)NC1CC1)Oc1ccc(Cl)cc1
",2.5689,0.8604090643100001,2.3462566507574265
"C[C@@H]1CCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1O
",0.8507,0.707731498178,5.559662318053413
"C[C@@H](NC(=O)CC#N)C(=O)OCc1ccccc1
",1.14818,0.8002394475139999,2.4430606507574275
"ClC[C@H]1CCCO[C@H]1c1ccc(Cl)s1
",4.1080000000000005,0.6915061699449999,3.6410938614578234
"COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1cccc(Cl)c1
",2.3598,0.665105289257,2.829281243933174
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)c1ccc2ncsc2c1
",0.8968,0.835465290097,3.662897422805476
"O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN1S(=O)(=O)c1ccccc1
",2.9247,0.854836097363,3.8838295121338793
"CCc1ccccc1/N=C1\N=C(N)c2ccccc21
",3.0462,0.8634407941009999,2.4750363561119304
"Cc1ccc(NC(=O)[C@H](C)Cn2nc(C(F)(F)F)cc2C)cc1C
",4.10196,0.8771858326299999,2.7039757787555305
"Cc1ccc(OCC[C@@H](C)CCS)c([N+](=O)[O-])c1
",3.62812,0.454902907687,2.8188491091561723
"CC(C)CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",1.3458,0.660285650522,3.4472660701167124
"Cc1cc(NC(=O)N2CCCC[C@@H]2CO)nn1C
",1.10722,0.8387540451559999,2.8518600353728125
"C[C@H](C(=O)N(C)CCC#N)[NH+](C)Cc1ccccc1
",0.46188,0.824447588045,3.9614523376334
"CCc1ccccc1CN/C(NC[C@H]1CCC[NH+](C)C1)=[NH+]\C
",-1.0807,0.434488859755,4.752053885699697
"Cc1cc(N2CCC(CN3CCCCC3=O)CC2)ccc1[N+](=O)[O-]
",3.13212,0.6194521817140001,2.288381899012643
"O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccccc1N1CCCCC1
",3.7041,0.733080976865,2.2227116248179257
"O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)s1
",2.0769,0.683962006698,2.8746656494356966
"CCN(CC)c1cc(NC(=O)c2ccccc2Cl)c(Cl)cc1[N+](=O)[O-]
",5.0001,0.54006191579,2.180708702239992
"CCCc1cc(=O)n(CC(=O)N2CCC[C@H](C(=O)OCC)C2)cn1
",0.9975,0.7347195604260001,2.785588458147036
"COc1ccccc1O[C@H](C)CNS(=O)(=O)c1c[nH]c2nccc(Cl)c12
",2.9707,0.634841143816,3.009190094629595
"Cc1ccccc1[C@H]([NH2+]Cc1cccc(NC(=O)[C@H]2CCCO2)c1)C1CC1
",3.32722,0.7764694027879999,3.6620595334616963
"O=Cc1ccccc1OCc1cccc(O)c1
",2.7837,0.8134199565189999,1.8021161893758784
"C#Cc1cccc(NC(=O)CCc2cccc(Br)c2)c1
",4.0017,0.8148355583720001,1.9480089128003453
"CCN1C[C@H](C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)CC1=O
",1.5789,0.828810835516,3.304652765229348
"CCOc1ncccc1C(=O)Nc1ccc(C)cc1Br
",3.80352,0.896355666539,1.9208759602266008
"CCC[NH2+]Cc1ncoc1C1CCC(C(C)(C)C)CC1
",3.4679,0.8205015554,3.8234289822046237
"C[C@@H](NC(=O)c1ccccc1N(C)c1ccccc1)[C@@H]1CCCO1
",3.7518,0.883993181181,2.8815893239028623
"NC(=O)C[C@@H]1CCC[NH+](CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1
",0.6101,0.707940366755,4.1758585032750855
"CCC[NH2+][C@H](C)[C@@H]1C[NH+]2CCN1CC2
",-2.069,0.567209435484,7.043493675685049
"CC(=O)c1ccc(NC(=O)c2nnn(-c3cccc(C)c3)c2C(C)C)cc1
",4.15402,0.6649780696850001,2.1649247310687905
"O=C(CCc1ccc2c(c1)OCO2)NCCc1nnc2n1CCC2
",1.2445,0.873396450899,2.3504167693204643
"COCc1cc(NC(=O)N2CCCN(c3ccccc3C#N)CC2)ncn1
",2.23888,0.893879968285,2.438736612725597
"CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1
",4.49648,0.768732400214,3.513539611343993
"Cc1ccc2c(c1C)NC(=O)/C2=N\NC(=O)c1ccc(Cl)cc1
",3.04304,0.822811613035,2.401879917204603
"C=Cn1cc(CN2CCN(c3cc(CCC)nc(C)n3)CC2)cn1
",2.35672,0.816218935332,2.867053539775972
"Cc1nc(-c2ccsc2)sc1/C([O-])=N/S(=O)(=O)CCCF
",1.97632,0.593967072165,3.480024522288933
"O=C([O-])CSc1nc2cnccc2n1CCC1CC1
",1.0734,0.7480193040530001,2.8447643281399007
"C[C@H]1CC[C@@](C#N)([C@H](O)c2ccoc2)C1
",2.64298,0.8042068213420001,4.3440084914118655
"C=CCO[C@H](C)C(=O)Nc1ccc(Cl)cc1C(N)=O
",1.9685,0.787033385801,2.6006696615026983
"CCc1noc(C)c1C(=O)Nc1cccc(OCC(=O)OC)c1
",2.34952,0.8230070324940001,2.1202859268199865
"Cc1nn(-c2ccc(Br)cc2)c(C)c1C[C@H](C)[NH3+]
",2.4245400000000004,0.929670923672,3.158642201777836
"O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CC[NH+](CCc2ccccn2)CC1
",1.4248,0.728918089417,3.345207544662664
"C[C@@H](CCCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
",0.2527,0.667533772039,3.3496700551219862
"C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3)nnc12
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"CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CC(=O)N(c1ccccc1)C(C)C
",4.5514,0.564053503104,2.8495504808154632
"CCc1c(C)nn(CC(=O)N[C@H](C(=O)[O-])c2c(C)n[nH]c2C)c1C
",0.00968,0.7949403683670001,3.4665159229863
"CC[C@H](C)NC(=O)c1ccccc1SC(F)F
",3.5296,0.800463043501,2.4928532648000488
"CCc1ncc(CN(C)C(=O)c2scnc2C2CC2)s1
",3.3116,0.836060283132,2.9678083778090194
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",3.3261,0.839654619921,2.8062569658939664
"CS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)cc1
",3.0294,0.912219319803,2.675695404508751
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@]1(C)CCS(=O)(=O)C1
",2.4541,0.888222658494,3.1776234517268893
"CCSCCC(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1
",2.1058,0.728681660693,2.115823763649169
"C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc2ccccc2n1
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"CC(=O)N1CC[C@@H](C(=O)Oc2cccc(-c3nc4ccccc4n3C)c2)C1
",3.0141,0.524358268751,2.637134926863276
"CS[C@@H](C)CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
",4.749,0.617691994285,2.8255320287555303
"C[C@@H](CO)NC(=O)C(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
",1.5608,0.7515838197849999,2.8923666652331423
"CCC[C@H](C)C(=O)Cc1ccc(C)cn1
",2.93782,0.732727003468,2.739942381092881
"CC(C)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1
",2.2734,0.855877263333,2.436577277624309
"Cc1cc(N)cc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)c1
",0.46322,0.806784566312,2.668252199644129
"Cc1noc(C)c1[C@H](C)[NH2+][C@H](C)c1nccs1
",2.13354,0.909955372877,4.386126453350923
"N#Cc1cccc(C(=O)NNC(=O)c2ccc(F)cc2Cl)c1
",2.42558,0.8344895256199999,1.9371044416760377
"CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1
",3.6777,0.726898264616,2.294547511628956
"Cc1cc(C)nc(Sc2ccc(OC[C@@H]3CCCCO3)cc2)n1
",4.19254,0.738817418179,2.6797523731698867
"COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)CC1
",2.2357,0.810412191072,3.5273214007397784
"C[C@@H](C[NH+](C)Cc1cc(F)cc(Br)c1)C(=O)[O-]
",-0.0111,0.855521091709,4.743923703760089
"Cc1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCC[C@H](CCc2ccc(F)cc2F)C1
",1.07752,0.752990579055,4.2537575492124855
"COc1cccc(N2CCN(C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)c1
",3.9014,0.6841847631479999,2.0960461048482752
"CC(C)NC(=O)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21
",3.2161,0.6706659735670001,2.712993031259358
"CC[C@H](C)N(C)C(=O)Nc1ccc(OC(C)C)c(Cl)c1
",4.3894,0.838487126631,2.5390171246562243
"Cn1cnn(-c2ccc(NC(=O)[C@H]3C[C@H]3c3ccc(F)cc3)cc2)c1=O
",2.4523,0.783807999368,3.0552293972459785
"Cc1ccccc1CN1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1
",3.94874,0.6698652959260001,2.0658319677395856
"C[C@H](N[C@H](C)c1ccc(Cl)cc1)c1nc(-c2ccncc2)cs1
",5.2703,0.660837171827,2.9038859858024573
"C[C@@H]1CN(C[C@@H]2CCOC2)c2ccccc2C[NH2+]1
",0.995,0.856365918318,4.1062483389128985
"Cn1c(=O)c2c(nc(Cl)n2Cc2n[nH]c(=O)[nH]2)n(C)c1=O
",-1.4532,0.5929721987200001,3.075417709500996
"C=CCN(CC(=O)[O-])C(=O)c1cn(C2C[NH2+]C2)nn1
",-3.2257,0.560915138599,4.16783710920499
"CCn1cnc(S(=O)(=O)Nc2c(C)n[nH]c2C)c1
",1.04374,0.8789462512489999,2.8287287697909718
"CCO[C@@H]1CCCN(C(=O)N[C@@H](C)c2cccc(OC(F)F)c2)C1
",3.5595,0.839234711725,2.996081292155246
"CCN(CC(=O)NC)C(=O)c1ccncc1/C=C/C(=O)[O-]
",-0.9472,0.7142907043819999,2.9487788431042343
"C[C@H](C[C@H]1CCCO1)[NH2+][C@H](CO)CC(C)(C)C
",1.3045,0.748093863977,4.611163693578939
"CC[NH+]1CCC[C@H]1CN(C)Cc1sccc1C#CC[NH3+]
",-0.1595,0.750566866461,5.365278828242143
"C[C@@H]1C[C@@H](NCCc2nnc(-c3ccccc3)o2)c2ccccc2S1
",4.4943,0.701646586674,3.1712679838758007
"Cn1c(Cn2cnc3ccccc32)nnc1SCC(=O)Nc1ccccc1Cl
",3.5973,0.4771763091100001,2.2231682284233454
"COCCOCCNC(=O)N1CCN(c2ccccc2Cl)CC1
",1.8346,0.773991193821,2.0208621505962117
"O=C(N[C@H](c1ccccc1F)C1CCCC1)N1CCC[C@H](CCO)C1
",3.861,0.8217286591580001,3.0960172042500216
"O=C1N[C@@]2(Nc3ccc(Cl)cc31)C(=O)Nc1cccc(Br)c12
",3.0629,0.651982539068,3.741365479174357
"Cc1nn(CCO)c(C)c1C1=N[C@@H]2C(=N1)C=NN2Cc1cccc(Cl)c1
",2.1745400000000004,0.8784629522949999,3.8160820406325002
"CC(C)C[C@@H]([NH2+]CC(C)(C)N1CCS(=O)CC1)c1cccs1
",2.2416,0.8262420911399999,4.342220627349495
"C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O
",3.1010000000000004,0.7880058130300001,3.917386687490669
"CCCCCNC(=O)Nc1ccc(NC(=O)CC)cc1
",3.3468,0.656436852892,1.6460792569299
"c1ccc2c(c1)C[C@H](c1nc([C@@H]3CSCCS3)no1)N2
",3.3,0.90255141041,3.9096375326955854
"Cc1ccc(C)c([C@H]2N[C@H](C(=O)[O-])CS2)c1O
",0.46254,0.816467835648,3.9557053760008913
"N#Cc1ccc(C[NH+]2C[C@H]3CCCC[C@@H]3C2)o1
",1.35618,0.843678186301,4.837708626837012
"Cc1ccc(Oc2ncccc2CNc2ccc(Cl)nn2)cn1
",3.63282,0.751008343601,2.4123147442711925
"C[NH2+]C[C@@H](C)[C@@H](C)n1nc(C)nc1C
",0.28524,0.771413372697,4.729613549607512
"C=CCNC(=O)c1ccc(N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)nc1
",2.323,0.777973088608,3.197660086754558
"C[C@@H](C[C@@H]1CCCCC[NH2+]1)[NH2+]C[C@@H]1CCC[C@@H]1O
",-0.0046,0.655272422785,5.609742828445338
"Cc1cc(F)ccc1CCNC(=O)Cc1nc(CCl)cs1
",3.23082,0.815099823345,2.280281430080148
"Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)o1
",2.83982,0.642360153432,2.4899749394664816
"CCC[NH2+][C@H](CCC)c1ccc(Br)o1
",2.8567,0.831754373972,4.366287798623331
"Cc1ccc(CNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2c(F)cccc2Cl)s1
",1.43882,0.681316429658,4.189192840842574
"Cc1nc(-c2ccncc2)ncc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1
",2.03622,0.696305445801,3.134856888988497
"CC(C)CCN1CC[NH+]([C@@H](C)C(=O)Nc2cc(F)ccc2F)CC1
",1.5384,0.831912036985,3.746543567217069
"CC1(C)CCC(O)(C(C)(C)C[NH3+])CC1
",1.5858,0.7046469952509999,3.8445690472306002
"Nc1ccc(Cl)c(SC[C@H]2CC[C@H](C(=O)[O-])O2)c1
",1.3118,0.6746213784909999,3.7955934709883694
"Cc1noc(C)c1[C@@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
",3.71114,0.7745160194220001,2.9228825223551134
"C[C@@H](c1nc2c(s1)CCCC2(C)C)N1CC[NH2+]CC1
",1.6969999999999998,0.9013184346,4.579321245213106
"Cc1cncc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)c1
",0.8433200000000001,0.808884434983,2.8164566960507567
"CC[C@H]1CCC[C@](Cc2ccc(OC)cc2)(C(=O)[O-])C1
",2.5742,0.827614145549,3.2616828623659133
"COc1ccc(/C=N/N(C)c2nc(-c3ccccc3)cs2)cc1
",4.289,0.4978122433510001,2.2154617017912863
"CCn1/c(=N/C(=O)C(C)C)sc2cc(F)cc(F)c21
",3.0842,0.823971610718,2.6405919299498564
"Cc1cc(C(=O)N2CCc3nc(NC(=O)c4cccs4)sc3C2)no1
",2.95182,0.7542766405679999,2.5347935438689504
"C[C@H]1c2cccn2CCN1CC(=O)Nc1sc2c(c1C(N)=O)CCC2
",2.1525,0.8817926584379999,3.0350990524914505
"CCO[C@H]1CCC[NH+](CC(=O)Nc2ccc(C)cc2Br)C1
",1.7798200000000002,0.8509030503939999,4.1739577958067215
"C#CCN(CC(=O)[O-])C(=O)[C@@H]1CC(=O)N(C2CC2)C1
",-1.791,0.582430914733,3.6946271275660467
"C[NH+](C)CCCN1C(=O)C([O-])=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1
",1.4606,0.561650518961,3.7586678902383728
"Cc1cc(C(C)(C)C)cc(C)c1C[C@H]([NH3+])COC(C)C
",3.1789400000000003,0.869449437638,3.4892422390918614
"Cc1cnc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)s1
",1.64932,0.885318985445,2.940584784209033
"O=C(N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)C1CC1
",2.8715,0.7571121314720001,2.9765944165181537
"COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](NC(C)=O)C1
",0.8239,0.8281479263279999,2.758371043490732
"CN(C(=O)c1cccc(-c2ccoc2)c1)C1CCS(=O)CC1
",2.9297,0.866613705126,2.8136750055384048
"CCC(=O)Nc1ccc(NC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1
",2.4969,0.72254323618,3.410954276036507
"O=C(CC[NH+]1CCCC1)N1CCN(c2ncccn2)CC1
",-0.8059999999999999,0.824825655187,3.4664900224172808
"O=C(NCCC(F)(F)F)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.8029,0.8488163008220001,3.3619428612402844
"C[C@@H](CC1CCOCC1)[NH2+][C@H]1CCN(c2ccccn2)C1
",1.4289,0.900963709051,3.993524166669321
"COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)c1cccnc1
",3.23602,0.825947053005,2.4314505602240626
"C[C@@H]1COCCN1C(=O)CCCN1C(=O)CNC1=O
",-0.4343,0.7288045050309999,2.9977279215556334
"COc1ccccc1-c1noc(CN2C(=O)NC3(CCCCCCC3)C2=O)n1
",3.2801,0.7989305029970001,2.8050524959239027
"CC[NH+]1CCN(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)CC1
",1.3817,0.863838541065,3.613637273510777
"Cc1cccnc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccccc1
",2.54812,0.945704441132,2.9289318061359686
"O=C1CCc2cc(S(=O)(=O)N3CCc4nc(-c5cccc(F)c5)sc4C3)ccc2N1
",3.5809,0.6546209075399999,2.601508200895616
"Cc1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1
",0.98012,0.501690573017,2.7975224377393677
"CC[C@@H](O)C[NH+](CC(F)(F)F)C1CCCC1
",1.1471,0.7494054809980001,4.8259754004879
"C=CCn1nc(SCC(=O)N2CCOCC2)nc1-c1ccc(Br)cc1
",2.8445,0.524677591132,2.5456223900227957
"C[C@@H](CC(=O)N(C)C)[NH2+]CCSC(C)(C)C
",0.9483,0.7200000239859999,4.306987005929979
"COc1ccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(C)sc32)c(OC)c1
",3.5458199999999995,0.479089264375,2.589564349480272
"CC1CCN(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1
",3.0209,0.724137696373,2.322117186748466
"CCCC(=O)Nc1cccc(NC(=O)CS(=O)(=O)C2CCCC2)c1
",2.7211,0.785196540009,2.20277264325523
"FC(F)n1ccnc1CNc1ccccc1C#Cc1ccccc1
",4.2901,0.69615002104,2.4702031336603483
"Cc1cc(C)c(C(=O)NCC(=O)Nc2ccccc2)c(C)c1
",2.98036,0.901926561543,1.7148033067453934
"Cn1c(C2CC2)nc2cc(NC(=O)[C@@H]3CC3(C)C)ccc21
",3.4353,0.918162381716,2.8205078249547673
"CC[C@@H]1CC(=O)N(CCCC(C)(C)C#N)C1
",2.57488,0.715602084171,3.176646537323148
"Cn1cnc(CNC(=O)N2CCC(c3ccc(O)cc3)CC2)n1
",1.6099,0.90904260721,2.522493619127681
"COCc1cc(-c2cn(C[C@@H](O)CO)nn2)ccc1OC
",0.4533,0.786405693981,2.851732610517109
"CC(=O)Nc1sc(N/N=C\c2ccco2)nc1-c1cccs1
",3.869,0.531296870651,2.66931590526368
"CCOC(=O)N1CCN(C(=O)c2cc(-c3ccncc3)c(N3CCOCC3)s2)CC1
",2.5610000000000004,0.7406732260690001,2.4882008231891195
"Clc1cc(I)c(-c2ccccc2)cn1
",4.0066,0.551992272537,2.118302508769061
"COCCCN1Cc2cc(NC(=O)C3CC3)ccc2OCC1=O
",1.7926,0.81793669302,2.268136222677977
"CCCn1c(=O)n(CC(=O)Nc2cccc(Cl)c2)c2ccccc21
",3.5051,0.7529783896439999,1.9162950211845902
"CCCn1cc(CCNC(=O)C2CCCCC2)c2cccnc21
",3.6853,0.859740889498,2.200671116257416
"C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccs3)c2C#N)C1
",3.93288,0.76874955206,2.960387459277808
"C[C@@H](NC[C@H]1C[NH+]2CCN1CC2)c1ccc([N-]S(C)(=O)=O)cc1
",-0.1153,0.782768369648,5.919677212079171
"CCc1ncc(CN2CCC([NH+]3CCN(Cc4ccccc4)CC3)CC2)cn1
",1.4041,0.8307069681039999,3.3202520302975103
"COc1ccc2cc(COC(=O)CCn3nnc4ccccc4c3=O)ccc2c1
",3.0868,0.465622665031,2.13894898745529
"CCN(CC)C(=O)C[C@](C)(C(=O)[O-])c1ccccc1
",0.9527,0.7778612349770001,3.0573972633126543
"O=C([O-])[C@]1(Cl)C=CC=C(c2ccccc2)C1
",1.7574,0.736077482491,3.5600115462676913
"C[C@H](CC(=O)N(C)C)[NH2+][C@H](C)c1ccc(-c2ccc(F)cc2)cc1
",2.9839,0.860298925666,3.480460835000459
"O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@@H]1CCCO1
",1.3952,0.8473290625769999,3.5888212423333403
"CCC[NH+]1CCN(C(=O)Nc2ccc(COC(C)(C)C)cc2)CC1
",2.1441,0.869663714074,3.371518223048572
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1cc(F)ccc1OC(C)C
",4.10044,0.829911081566,2.8299356382229863
"Cc1ccc(S(=O)(=O)C[C@@H](SC#N)c2ccccc2)cc1
",3.7243,0.766170063563,2.8437933667100683
"CC(C)N1C[C@H](C(=O)N[C@H](C)c2nnc3n2CCCCC3)CC1=O
",1.4386,0.91316312499,3.2538057468050745
"C[NH+](C)[C@H](CNC(=O)c1ccc(C(F)(F)F)nc1)C1CCCCC1
",1.9236,0.862404426841,3.6021785322520348
"O=C(NCC1(c2ccccc2)CCC1)NNC(=O)c1ccc(Cl)cc1
",3.4059,0.719055114216,2.0926668374767505
"C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
",1.4073,0.810172115678,2.8221785088122946
"CCCOc1ccc2c(c1)[C@@H]([NH2+]C)[C@H](C)C2
",1.9019,0.828756510075,3.8852640588063263
"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1
",2.94732,0.393095027262,2.7641647601870662
"CCCNc1nnc(-c2ccc(Cl)cc2F)c(C)c1C
",4.37484,0.870646981972,2.376437753433395
"CCCn1cc(C(=O)NCc2ccccc2OCC)c2cccnc21
",3.775,0.69255115248,2.119333928484334
"Cc1cccc(C(C)(C)CNC(=O)C(=O)Nc2ccc(N3CCNC3=O)cc2)c1
",2.5571200000000003,0.679581392543,2.3868444087007123
"Cc1ccc(CN(CC[NH+](C)C)C(=O)Nc2cccc(C#N)c2)o1
",1.6383,0.8541040188510001,3.1203861909016144
"CC[C@@H](C)n1ncc(C(=O)Nc2cc(C)n[nH]2)c1C1CC1
",3.01532,0.877704493703,3.494007699309088
"Cc1ccc(C)c(NS(=O)(=O)c2cc(N)c(F)cc2C)c1
",3.13396,0.844225580184,2.078506257794807
"CCc1ccc(OCC(=O)Nc2ccc(C)cc2O)cc1
",3.28052,0.8148178770110001,1.7056848199106565
"CN(C)c1ccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1
",3.0053,0.366574400524,2.3220820054074114
"CCCOc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)nn1
",2.3342,0.614507105003,2.3232099764662806
"N#Cc1ccc(CNC(=O)c2ccnc3ccccc23)cc1
",3.03648,0.795864726804,1.818558453340604
"COc1cc(O[C@H]2CC[C@H]([NH3+])C2)ncn1
",0.027000000000000003,0.785007384544,4.089055213889818
"Cc1ccnc(N2CCCCCCC2)n1
",2.55552,0.70381139509,1.9115180838388817
"COc1ccc(-n2ccnc2S[C@H](C)C(=O)N(C(C)C)C(C)C)cc1
",4.0069,0.6745305095849999,2.7790140356027884
"C#Cc1nccc2ccccc12
",2.2161,0.53008628758,2.367807495473772
"CCOc1cc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc(Cl)c1OC
",4.6379,0.700095817915,2.471402878524572
"COc1cc(N2CCn3c(nc4ccccc43)C2)ccc1NC(=O)Cn1nc(C)c2ccccc2c1=O
",3.72212,0.388947017236,2.5158569014852605
"COc1cc(C(=O)Nc2ccc3c(C)n[nH]c3c2)cc(OC)c1C
",3.44924,0.7538183232879999,2.2283942276409943
"COc1ccc(CC[NH2+]Cc2ccc([O-])c[nH+]2)cc1OC
",-0.1024,0.745684003223,4.241517466586016
"Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccccc2)cc1
",3.75924,0.768090213311,1.9046789445714667
"CNc1nc2ccccc2nc1N1CCC([NH3+])CC1
",0.8822,0.851755130429,2.9456721603077347
"C[C@@H](Cn1cncn1)NC(=O)N1CCC(OCc2ccc(F)cc2)CC1
",2.1965,0.858647278555,2.824605791152249
"Cc1ncc([C@@H](C)NCCc2c(C)cccc2C)s1
",3.96166,0.8616578972519999,2.872362754647068
"O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
",4.1187,0.781821849507,2.084273299116127
"Brc1csc(NCc2ccccc2)n1
",3.5177,0.900564189471,2.0734584468553656
"CO[C@H](C[NH2+][C@H](C)c1nccs1)C(C)(C)C
",1.8286,0.8624627436360001,4.567702770792013
"O=C(CNc1ccccc1OC(F)(F)F)Nc1ccc2c(c1)OCO2
",3.3645,0.845376434238,2.1081608786468493
"CCC(CO)(CO)c1ccc(Cl)cc1
",1.9724,0.8091934702399999,2.404096780024122
"N/C(=N\O)c1ccc(Br)o1
",1.1366,0.316167036237,2.747315520521669
"C[C@H]1CCN(C(=O)c2cnoc2-c2ccc(Cl)s2)C[C@@H]1O
",2.8994,0.913533339925,3.4970803512174133
"C[NH2+][C@@H](Cc1ccc(O)cc1)C1CCC(C)(C)CC1
",2.7129,0.85582446543,3.6339351784496814
"O=C(N/N=C/c1ccccc1Cl)c1cccnc1
",2.4989,0.679362457465,1.8937243017315597
"Cc1cc(C)cc(NC(=O)N2CCSC(C)(C)C2)c1
",3.66274,0.827161048464,2.5395161032878306
"Cc1ccc(NCc2[nH]c3ccccc3c2Cl)c(C)[nH+]1
",3.86434,0.729921912096,3.275966807537187
"CC[NH+]1CC[C@H](N(C)Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)[C@H](C)C1
",1.5929,0.845671078626,4.7297279616649055
"Cc1c[nH]c(CN(C)C(=O)c2cc(C[NH+]3CCC(Cc4ccccc4)CC3)on2)[nH+]1
",1.43502,0.625920888539,4.1999435287594125
"COCCn1cnnc1[C@@H]1CCCCN1S(C)(=O)=O
",0.4111,0.800919548335,3.0885717531956907
"Cc1nn(C)c2nc(C3CCN(C(=O)c4ccccc4Cn4cc[nH+]c4C)CC3)ccc12
",3.26884,0.491644674677,3.222519267479549
"CN(Cc1c(F)cccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",4.1918,0.647486211457,2.1574931907519943
"CC[C@H](C[NH2+]CC(C)C)c1cccc(Cl)c1
",3.053,0.7782789257070001,3.719764483330629
"COCCCn1cc(C(=O)N2CCN(C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1
",1.5629,0.5833296362229999,2.455440937926024
"O/N=C1\[C@H]2CC[C@H](C2)[C@H]1Sc1nnnn1-c1ccccc1
",2.3831,0.695932139813,4.365769514463373
"O=C(C[NH+]1CC[C@H]1c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
",0.8085,0.8765260770450001,3.862949607334612
"C#C[C@@H](Cc1ccccc1)OC(=O)c1cccc2c1O[C@H](C)C(=O)N2
",2.8073,0.6847836936949999,3.400081315842653
"COc1ccc(-c2noc([C@@H](C)NC(=O)c3ccoc3)n2)cn1
",2.2242,0.77169687817,2.921170116620466
"CSc1ccc(CN2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
",4.53324,0.569330726549,2.20550327115839
"Cc1[nH+]ccn1[C@@H](C)C(=O)N1CCc2[nH]c3c(Cl)cccc3c2C1
",2.89122,0.757728247771,3.8889919835066618
"COCCCN1C(=O)C[C@@H](Sc2ncccc2C(=O)[O-])C1=O
",-0.2988,0.519090795197,3.328963628610529
"CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cnc2ccccc2n1
",3.4081,0.8458690739779999,2.7434406260406003
"COc1ccc(NC(=O)c2cccnc2Sc2ccc(C)cc2)cn1
",4.19712,0.716869628332,2.0991262361766427
"FC(F)COc1ccc(CN2CCOC3(CCOCC3)C2)cc1
",2.7119,0.828114224674,3.0218867015280955
"CC[C@H]([NH2+][C@@H](C)c1ccc(-n2cnnn2)cc1)[C@@H]1CCCO1
",1.2443,0.881861922022,4.239301854794705
"CC(C)Oc1ccccc1/C=C(/C[NH3+])C(C)C
",2.7551,0.830798925495,2.9787605617736665
"Cc1cc(C)c(CNC(=O)NC[C@@H]2CC[NH+](C(C)C)C2)c(=O)[nH]1
",0.10414,0.637440981616,4.304334037750508
"CCCNS(=O)(=O)c1ccc(N)cc1C
",1.26552,0.770988166684,1.9965038880346848
"CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NC3=NCCS3)n2)CC1
",1.2182,0.8170581679350001,2.7928776301327485
"COc1cc(C[NH+](C)[C@H](C)C2(C)CC2)cc2c1OCCO2
",1.6697,0.90313357536,4.1763794160917564
"Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCCCC2)cc1
",3.06262,0.69829810235,3.550627849325428
"O=C(c1cc(F)cc(F)c1)N(CC1CC[NH2+]CC1)C1CC1
",1.5428,0.907062032095,3.3744068538089627
"N#CCN(Cc1ccccc1)S(=O)(=O)C[C@H]1CCCCO1
",1.91108,0.7572480434409999,2.8886974605822964
"CCC[C@@H](C#N)[C@@H](O)c1ccc(F)cc1
",2.79898,0.8193936162559999,3.1172920043257006
"CN(C[C@H]1Cc2ccccc2CN1C)C(=O)Nc1nnc(C2CCC2)s1
",3.326,0.879374097403,3.08664233169279
"C[C@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccc(F)cc1
",4.9060000000000015,0.5400212440259999,4.074722853960846
"CC(C)(C)N1C[C@H](NC(=O)C(=O)Nc2ccnn2C(C)(C)C)CC1=O
",1.0922,0.791703974904,3.4251081532498464
"CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2Oc2ccccc21
",5.3663,0.59455858395,2.0668721600472786
"Cc1ccc(NC(=O)C(=O)NCc2nncn2C2CC2)c(C)c1
",1.48474,0.845099233098,2.316371263358448
"Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCOc3ccccc3)ccc21
",2.3432,0.602230897777,2.6698042561768482
"COc1cccc(-c2nc(CC(=O)N3CCN(C(=O)CCc4ccccc4)[C@@H](C)C3)no2)c1
",2.9798,0.546694942471,2.804857962471324
"COc1cccc([N-]C2=NC(=O)/C(=C\c3cccc(O[C@@H](C)C(=O)[O-])c3)S2)c1
",2.8881,0.690327917327,3.9570938677728673
"CC[C@@H](C(=O)N1CCC(C(=O)Nc2cc(C)on2)CC1)c1ccccc1
",3.35392,0.875579803929,2.5912699824204406
"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc3c(c1)OCO3)CC2
",4.2819,0.6012606461860001,2.7909320108193523
"Cc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
",3.99332,0.494690386957,2.4718132250132427
"Cc1cc([C@H](C(=O)[O-])[NH+]2CCN(C)CC2)ccc1Br
",-0.6211800000000001,0.8389759002539999,4.5003327836746445
"O=Cc1c(OC[C@H]2CO2)ccc2ccccc12
",2.4299,0.595514162248,2.525966827014232
"Cc1cc2c(=O)n(C[C@H](O)c3ccc(Cl)cc3)cnc2s1
",3.15342,0.7950897452949999,2.744908360191163
"Cc1c2c(cc3c1O/C(=C\c1c(F)cccc1Cl)C3=O)CN(CCCN1CCOCC1)CO2
",4.27792,0.5806835946209999,2.9621947296086475
"C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C
",3.5134199999999995,0.5874178311289999,2.7686856225197936
"CCN(CC)C(=O)NC[C@@]1(N2CCOCC2)CCSC1
",1.2457,0.839682493522,3.3114302023431854
"COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(C)cc1C)CC2
",2.1669400000000003,0.793423114225,2.870016555212011
"COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2C[C@H](C)O)cc1
",1.4566,0.78976528242,3.241882160680632
"C#CCNC[C@H](C)Sc1cc2ccccc2[nH]1
",2.8713,0.477006350278,3.4128864502481413
"C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2c(c1)CCC2
",3.7876,0.7599254657410001,2.514834483459941
"CCCn1c(N2CCN(C(=O)COc3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3
",2.9587,0.5112559012910001,2.5220034763460686
"CC(C)CCO[C@@H]1CC[C@@](CO)([NH2+]C(C)C)C1
",1.3045,0.717038475874,4.514355543224972
"CC[NH+]1CCN(c2ccccc2C[NH2+][C@H]2CCCC[C@H]2[S@@](=O)CC)CC1
",0.5546,0.740786808871,5.2642177851485314
"C[C@H](O)[C@H](C)[C@@H](Cc1ccccc1)C(=O)[O-]
",0.6121,0.8069527681890001,3.46060828445002
"Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3
",2.62722,0.632450447033,3.791134190642032
"Cc1cccc(C)c1OC1CCN(C(=O)[C@H](C)c2cccs2)CC1
",4.5384400000000005,0.779803357268,2.8340229789817752
"CC(=O)Nc1sc2c(c1[C@H](c1cccc(F)c1)[NH+]1CCCCC1)CCCC2
",3.8826,0.7934774385150001,3.937771636307677
"Cn1cc(C#N)cc1C(=O)NCC1(c2cccc(Br)c2)CC1
",3.12088,0.901178014167,2.64190999022585
"COc1cc(OC)c2[nH]c(C(=O)Nc3ccc(-n4cccn4)cc3)cc2c1
",3.6231,0.553468983819,2.2838780328439388
"O=C(Nc1nnc(-c2cc3ccccc3o2)o1)c1ccccc1Br
",4.4976,0.53816611847,2.211177199594415
"C[C@H](NC(=O)CCCc1cccs1)c1ccncc1
",3.3432,0.86127213653,2.479035371087233
"CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)nn(C)c1C
",0.23464,0.805060580023,3.1214269710718074
"CCN(C[C@H]1CCCO1)[C@H](C[NH3+])CC(=O)N1CCCCC1
",0.5004,0.759446562582,3.6769976654286247
"O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccn1
",3.5887,0.91492776308,1.9014666195672607
"COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(Cc2ccc(F)cc2)C1=O
",2.0092,0.5520573468550001,2.762218767675071
"Cc1cc(NC(=O)/C=C/c2ccco2)cc(C(=O)[O-])c1O
",1.30902,0.65861729141,2.730699323349942
"Cc1n[nH]c(-c2cccc(C[NH2+][C@H](C)c3cc(Cl)ccc3Cl)c2)n1
",3.91152,0.699047085229,3.745999902058698
"O=C([C@H]1C=C(c2ccco2)N=N1)N1CC[NH+](C2CCCCC2)CC1
",1.5147,0.922369807254,4.719355809903959
"Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCCc4ccccc4)cnc32)cc1
",2.24952,0.551435473951,2.1010698665761702
"O=C(CCSc1ccc([N+](=O)[O-])cc1)Oc1ccc(Br)cc1
",4.4451,0.232375964281,2.0312064837376247
"CCOc1ccccc1/C=C/C(=O)O[C@@H]1CC[C@@H](S(C)(=O)=O)C1
",2.6074,0.587241214822,3.1855129525856745
"CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc1
",3.98692,0.7694266810879999,1.9455269214883693
"CCN(C(=O)c1cc(-c2cnc(C(C)C)nc2)nc2cc(C)ccc12)C(C)C
",4.99412,0.602718590346,2.5235298223849405
"CCC(=O)NC[C@@H]1CCCN(C(=O)Nc2cc(C)cc(C)c2)C1
",3.07354,0.8855347301559999,2.5424166419701155
"Cc1cc(C)n2c(C[NH+]3CCC[C@H]3c3ccco3)cnc2n1
",1.85914,0.8077501046619999,4.656216488721674
"CCc1ccccc1NC(=O)[C@H](C)[NH+]1CC[C@H](Nc2ccccc2)C1
",2.3453,0.757830804831,3.8886285318615132
"CC(C)(C)OC(=O)N1CCN(Cc2c(F)cccc2Br)CC1
",3.6409,0.7729086688619999,2.102081818725217
"Cc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)o2)cc1C
",5.02784,0.5762778358330001,3.0080791518744916
"O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2nc3ccccc3s2)C1
",3.6003,0.6800941280670001,2.6799545756248424
"COc1cccc(CN2C[C@H](C(=O)N(C)C[C@H]3[NH+]=c4ccc(F)cc4=[NH+]3)CCC2=O)c1
",-2.5284,0.565086421779,4.252241874472979
"COc1ccc2nc(C(=O)OC[C@H]3CCCCO3)ccc2c1
",2.9693,0.8047123793809999,2.5402831588753454
"COc1ccc(Nc2nc(C)c3c(n2)C[C@@H](c2cccs2)CC3=O)cc1
",4.511419999999998,0.704580630819,2.8418654834599426
"O=C1CCc2cc(S(=O)(=O)[N-]c3nccs3)ccc2N1
",2.4219,0.942436430225,3.45573360915662
"COC(=O)c1ccc(S(=O)(=O)N[C@@H](C#N)c2ccccc2F)cc1C
",2.4639,0.8239100843549999,2.7858678817566336
"COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N[C@H]2CCCc3ccccc32)c1
",4.2824,0.6868991337970001,2.7690459786656563
"Cn1ncnc1NC(=O)N1CCN(c2ccc(O)cc2)CC1
",0.8748,0.8728477748899999,2.379839840703241
"CC[NH2+]CCC[C@@H](C)N1C[C@@H]2CCCC[NH+]2C[C@@H]1C
",-0.1201,0.665863723863,6.0549740777333625
"Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CCN(C)C(=O)C2)no1
",0.34382,0.849270793268,2.9895329537833035
"O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1cc2ccccn2c1
",1.0742,0.7333298721379999,3.387198320632492
"C[C@](O)(CNC(=O)/C=C/c1ccco1)CSc1ccccc1
",2.9523,0.602969009759,2.9908835709632586
"COc1cccc(CN[C@@H](C(=O)NC2CC2)c2ccccc2)c1
",2.8047,0.82134528616,2.2755365501869
"O=C(Nc1cccc(CN2CCCC2=O)c1)[C@H]1Cc2ccccc2O1
",2.7512,0.928863760035,2.5532708508262427
"CC(C)(C)[NH2+]Cc1ccc(OCC[NH+]2CCCCC2)cn1
",0.3911,0.814198661274,4.484319005047554
"CC(C)[C@@H](O)CNC(=O)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",1.5721,0.625433837571,3.0196322062703254
"O=[N+]([O-])c1cc(F)ccc1NCc1ccc(OCc2cccnc2)cc1
",4.32,0.484510110432,1.99186948946366
"CCC(C)(C)NC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(NC(C)=O)cc1
",3.628,0.64653478374,2.8536461070215893
"O=C(c1ccc(NC2CC2)nc1)N(CC1CCCCC1)C1CC1
",3.8408,0.840364098134,2.2987104023444638
"C[C@@H]1CN(C(=O)Cn2cc(NCc3[nH]cc[nH+]3)cn2)C[C@@H](C)O1
",0.2732,0.847540703548,4.327952419368891
"CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccc(Cl)c(Cl)c2)c1
",3.2943,0.764071683101,1.9573844940951943
"Fc1ccc(SCCC[NH2+]Cc2ccc(Cl)nc2)cc1
",3.1199,0.477204209471,3.1339815778848066
"Cc1nc(CCC[NH2+]C(C)(C)C)sc1C
",2.05444,0.787497811323,3.660420426496224
"C=CCN(CCc1ccccc1)C(=O)c1ccc([N+](=O)[O-])c(O)c1
",3.1713,0.4741959627920001,2.20415519204972
"C[C@@H](C(=O)NC(C)(C)c1ccc2c(c1)OCCO2)[NH+](C)C
",0.3421,0.8607385233920001,3.7011620759669133
"CC[C@@H](C)[NH2+][C@H](C)c1ccc(-n2cc(C)cn2)c(F)c1
",2.7427200000000003,0.890323290211,4.028247882345935
"CC[C@H](CO)NC(=O)NCC1(c2ccc(F)cc2)CCOCC1
",1.944,0.7531121103380001,2.8939493527689315
"CCC[C@@H](C)CC(=O)c1c(F)cccc1F
",3.9738,0.669972488785,2.5430658575378158
"Cc1cccc(NC(=O)NCCS(C)(=O)=O)c1Cl
",1.81452,0.894070089647,2.0900654259919147
"CCOC(=O)[C@@H]1CCCN(Cc2cc(Br)c(OC)s2)C1
",3.2943,0.740869090383,3.06842491026684
"O=C(c1cccc(C(F)(F)F)c1)N1CCC[C@@H]1c1ccco1
",4.2757,0.7956682891590001,2.5553807705378784
"Cc1cccc(O[C@@H](C)CNC(=O)[C@@H]2CCCN2C(N)=O)c1
",1.42162,0.871469584155,2.8963568221075486
"COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1
",4.22734,0.5580414492979999,2.638938659469142
"CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S
",1.4335,0.562271835894,3.1658092476904427
"N#Cc1cc(-n2ccnc2-c2cc3n(n2)CCC[NH2+]C3)ccc1N1CCCC1
",1.67478,0.762589078452,3.5557884529110417
"CN(CCc1ccncc1)C(=O)c1nc(C2CC2)n2ccccc12
",2.9214,0.719801079076,2.462820094959918
"COc1cc([C@H](C)[NH2+]Cc2cc(C#N)n(C)c2C)ccc1OC(C)C
",2.8256,0.835694393125,3.7634857550598015
"CC(C)N(CCS(C)(=O)=O)Cc1cc(Br)ccc1[N+](=O)[O-]
",2.6123,0.535897920623,2.523838305746855
"Cc1ccsc1C[NH+]1CCC[C@@H](C[NH3+])C1
",0.09332,0.752101309928,5.4377285591492095
"C[C@@H](Oc1ccc(F)cc1Cl)C(=O)N[C@H](C)C(C)(C)C[NH+](C)C
",1.9218,0.797283717386,3.9453030487395204
"CCc1ccc(C(=O)Nc2c(C)nn(CCOC)c2C)o1
",2.55404,0.885924159965,2.307505954649676
"Cc1c(C(=O)NCc2ccccc2)cn2nc[nH]c(=O)c12
",1.26102,0.767615261294,2.503075158893708
"COC(=O)[C@H]1CCCCN1C(=O)[C@@H](C)CCOc1ccccc1
",2.6457,0.7538428829709999,2.725866244005793
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc2c(s1)CCOC2
",2.6355,0.655678094673,3.0191503028810374
"COc1ccc(-c2nn3c(SCC(=O)c4ccc(Cl)cc4)nnc3nc2[O-])cc1
",2.8969,0.33922643785800005,2.6836026416324383
"CCn1nc(C)c(CNC(=O)Nc2ccc(OC(C)C)cc2C)c1C
",3.93716,0.8057230312,2.2084091547286797
"CC(C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCCC1
",2.6021,0.846158140878,2.4734000554316555
"NC(=O)NCc1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1
",3.4084,0.66809090747,2.091873217308043
"CC[C@@H](Cc1ccc(C)cc1)Nc1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",2.90642,0.7955524127949999,3.5054235001974074
"C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C[C@@H](C)O1
",1.4133,0.781636679619,3.277944677525123
"COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)ccc1O
",1.9943,0.481165238607,2.5812741866077644
"C[C@@H]1CN(C(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)C(C)(C)CO1
",1.1133,0.855875160758,4.2116659639657374
"O=C(CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)OCCN1C(=O)c2ccccc2S1(=O)=O
",2.4777,0.564510741402,3.925646080310932
"CC[C@H](C)Oc1ccc(NC(=O)C(=O)Nc2ccccc2)cc1
",3.4411,0.813657821953,2.1744094711121282
"C=C(CC)CC(=O)c1cccc(C(F)(F)F)c1F
",4.3835,0.42678266557,2.5816164079886423
"CC(C)(C)C(=O)Nc1ncc(F)c(C#N)c1I
",2.68158,0.7914485605220001,2.9385151832391583
"CCS[C@@H]1CC[C@H](NC(=O)N2CCCN(c3ncccc3C#N)CC2)C1
",2.84918,0.872192387572,3.374669995998578
"CC(C)N(C(=O)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)C1CCCCC1
",3.3028,0.7510381767000001,3.92101896132972
"C[NH+]1CCCN(c2nc3c(N)cccc3o2)CC1
",0.1348,0.7219741535490001,4.282349857858018
"CC[C@@H](NS(=O)(=O)c1cccc(Cl)c1F)C(=O)N1CCOCC1
",1.3948,0.8654253613230001,2.7276032834536323
"COc1ccccc1-n1c(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2c(C)cc(C)nc21
",2.5827400000000003,0.458219289478,2.503285616250631
"CCCC[C@H]1C=CCN1C(=O)c1n[nH]c(=O)c2ccccc12
",2.4939,0.8807876280179999,3.0875099445896317
"O=c1ccn(C[C@H]2C[C@H]3CC[C@@H]2C3)c(=O)[nH]1
",0.9728,0.8187626324609999,4.1903716722169495
"O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCC(F)(F)F
",4.0499,0.7975450402490001,2.2711911471852844
"Cc1ccc(C)c(NC(=O)CSc2nnc([C@H]3CCCN3C(=O)c3ccccc3C)n2C)c1
",4.44846,0.52298022203,2.753121287533359
"C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1
",2.8526,0.6617178641100001,2.6582670397311983
"CC[C@H](C(=O)OCC(=O)Nc1ccc(I)cc1C)c1ccccc1
",4.2751199999999985,0.520452660947,2.4543533261148878
"Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1
",2.29242,0.740353455721,3.707302302596541
"C[C@@H](C(=O)N(C)c1ccccc1)S(=O)(=O)c1nc2ccccc2[nH]1
",2.3881,0.788664405682,2.8440109610173003
"O=C(COc1ccc(Br)cc1F)/N=C1/NCCS1
",2.186,0.924134906203,3.0691493626434987
"CCOC(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C[NH+](C)C)CC1
",0.0293,0.7428323680050001,3.523661950592944
"CC(=O)NCc1ccc(C(=O)CSc2nc3ccccc3n2-c2ccc(C)cc2)s1
",5.00652,0.313866641513,2.299465624866992
"CC[NH2+][C@H](c1cc(C)ccc1OC)C(OC)OC
",1.24692,0.753558636325,3.7372786224999706
"O=C1CNC(=S)N1c1ccc(OC(F)(F)F)cc1
",1.8063,0.842282271001,2.4759626787391666
"COc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)c1
",4.87384,0.482534040492,2.8356601979306806
"C[C@H](NC(=O)NCC(C)(C)[NH+](C)C)c1cccc(Cl)c1
",1.6233,0.7665216929299999,3.48042234961994
"N=C1S[C@H](c2ccc(F)cc2)CC(=O)N1c1ccccc1
",3.97167,0.8800857075290001,2.746529768274605
"[NH3+]C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1
",1.8561,0.7812804403720001,2.8900973900227958
"O=C(N/N=C\c1ccccc1OCc1cccc(Br)c1)c1cc(O)cc(O)c1
",4.2032,0.379469690706,2.2455896600472784
"CCn1cc(C[NH+](CC(C)C)C[C@H]2CCOC2)cn1
",0.9804,0.8090071163789999,4.530788629546613
"Cc1[nH]c(=O)[nH]c(=O)c1C[NH+]1C[C@@H]2[C@@H](CCC[C@]2(O)c2ccc(F)cc2)C1
",0.21332,0.634661857769,4.670692931404492
"CC(=O)NCCC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C[NH+](C1CC1)C2
",1.3562,0.814160139567,4.4672223528861705
"C[C@H](NC(=O)CCOc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
",3.8945,0.5875852960719999,2.270201546551169
"CC(C)C[C@H]1CCCCCN1C(=O)c1cnc2nc([O-])[nH]c(=O)c2c1
",1.8226,0.921942256197,3.458677164238857
"CC[NH2+]C/C(C)=C/c1ccc(Cl)o1
",1.9196,0.795707284453,4.07598590385498
"N#Cc1cc2c(nc1NC(=O)[C@H]1C[C@H]1c1ccco1)CCC2
",2.77718,0.937833351795,3.4288825944909043
"Cc1ccc2c(c1)CCN2C(=O)NCc1[nH+]ccn1CCCc1ccccc1
",3.5157199999999995,0.688037570463,3.053765893630768
"CC1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccnc2)CC1
",3.7329,0.530694788565,2.6841744668294485
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1
",2.70068,0.801662638519,2.2752517911522503
"O=C(Cc1ccc2ccccc2c1)N1CCCC[C@@H]1C1OCCO1
",3.1363,0.858436670816,2.6863289409982176
"O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(N2CCOCC2)cc1
",2.588,0.61453719265,2.0497323554444162
"CCc1ccc(Cl)c(CC)c1NC(=O)NC[C@@H](C)C#N
",3.74598,0.8430398180500001,2.85072143041336
"Cn1ccnc1[C@@H](NC(=O)c1cc(F)ccc1Br)c1ccc(Cl)cc1
",4.4945,0.643724853645,2.6056571642388557
"Cc1cc(N)c(C)c(S(=O)(=O)NCCC2CCCCC2)c1
",3.1343400000000003,0.809716661189,2.257354230511744
"CC(C)c1ccccc1NC(=O)[C@H](C)Nc1ccc2c(c1)oc(=O)n2C
",3.694,0.713053907046,2.689055637306097
"Cc1cc([C@@H](C)NC(=O)c2ccc(N3CCOC3=O)cc2)c(C)s1
",3.81254,0.88917079875,2.7174364489621894
"Cc1ccc(-n2cc(-c3cn(Cc4ccoc4)nn3)cn2)cc1C
",3.3889400000000003,0.566941981558,2.5996310457482608
"CCCN(CC1CCCCC1)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1
",3.758680000000001,0.819324912068,2.4123847030967625
"COCCNc1nc(NCc2ccccn2)nc2nccnc12
",1.4852,0.639482515692,2.468885248086956
"CCCc1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)[nH]n1
",1.0334,0.883458550084,3.3041330065788164
"Cc1cc(C)c(C#N)c(N2CCc3ccc(N)cc3C2)n1
",2.71502,0.81063822574,2.4661132423356893
"Cc1cc(NC(=O)NCc2ccc(Cl)cc2)n(Cc2ccccn2)n1
",3.60992,0.715343007668,2.130914697715104
"CC[C@@H](C)[NH2+]Cc1nc(C(C)(C)C)cs1
",2.3025,0.841489962857,4.2532158051078905
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc(Cl)c2)n2ncnc2N1
",4.16752,0.688230671794,2.962557304485653
"CCOC(=O)[C@@]12C(=C(c3ccccc3)O[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1
",3.5364,0.402684472999,4.8450965787800255
"COc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccccc2F)cc1
",2.0628,0.825601765464,2.2262658404662083
"CCOC(=O)N1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
",3.2994,0.8783106787180001,1.98657606840996
"COCc1ccccc1NC(=O)c1nn(-c2ccc(F)cc2C)cc1[O-]
",2.79212,0.7593800790459999,2.642932966808233
"COc1cc(CNC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cc(OC)c1O
",3.264,0.7712900838310001,3.1458204066787814
"CC(C)NC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1
",2.4673,0.7743187409100001,2.7535209785020744
"Nn1c(S[C@H]2CCCC[C@H]2O)nnc1-c1n[nH]c2c1CCC2
",1.2663,0.743998199324,3.7469547098755207
"Cn1cc(CN2CCC[C@@H]2C[NH+]2CCCCC2)c(=O)n(C)c1=O
",-0.8828,0.82098745175,4.216608524366565
"CCC(=O)c1cc2c(cc1NC(C)=O)OCCO2
",2.0089,0.836291147465,2.207003118299607
"COc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(C(=O)Nc2cccs2)CC1
",3.5475,0.570431916105,2.296374438528291
"COc1cc(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O
",2.9125,0.473679723753,2.5056819952699847
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)N[C@@H](CO)c1ccc(Cl)cc1
",3.5767,0.7345109325270001,3.856443317606352
"C[C@@H](C(=O)N1CCN(c2cc(Cl)ncn2)CC1)[NH+]1CCCCCC1
",0.626,0.8254747015889999,3.9063974133709154
"Nc1ccc2c(c1)CC[C@@H]2Nc1ncc(Br)cn1
",2.9207,0.830158826998,2.8953646507574278
"C[C@H]([NH2+]CCCC(=O)N1CCc2ccccc21)c1nccs1
",2.137,0.83320752222,3.605346620413808
"C[C@@H]1CSc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2NC1=O
",3.8966,0.690987015007,3.0269277346636096
"CCC(C)(C)c1ccc(OCn2cc(Cl)c(C(=O)NN)n2)cc1
",2.8641,0.478885929126,2.534555157589219
"CCSc1cncc(N2CCN(Cc3ccc(C#N)cc3)C(=O)C2)n1
",2.30908,0.7693952681370001,2.639726236176644
"Cc1ccn2c(=O)c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cnc2c1
",3.41312,0.693842665649,2.3274305728872804
"COCC(=O)N1CCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N2
",3.1366,0.867913299103,4.240392944411804
"C[C@@]1(C(=O)NCc2csc(-c3ccccc3)n2)CC1(Cl)Cl
",4.0102,0.823702406455,2.7897230839244718
"Cn1cc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cn1
",3.0715,0.794549762928,2.0413082358167856
"CN(C[C@H](O)C(F)(F)F)C(=O)Nc1ccccc1N1CC[NH+](C)CC1
",0.4082,0.743786520652,3.939378741485142
"C=CCn1c(Sc2ncc(Br)cn2)nnc1-c1ccccc1
",3.8348,0.486165840686,2.433632732186757
"CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1
",1.0212,0.822244292517,3.802465907186868
"Cc1ccc(CC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)cc1
",2.05472,0.929237157881,2.311835857386514
"C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3O)=NN12
",2.7030000000000003,0.73003007523,4.468042754564311
"C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)CSc1ccccc1Cl
",3.8264,0.801401887364,3.053809456997273
"COCc1ccc(CNC(=O)Nc2cc(F)ccc2OC)cc1
",3.3024,0.843957985993,1.7609281753406965
"CC(=O)C1(c2ccccc2)CC[NH+](CC(=O)N2CCOCC2)CC1
",0.0509,0.8718368771330001,3.4188789578361725
"Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)o1
",3.40722,0.69901738831,2.269914104848276
"CCC[C@H]1C[C@H]1NC(=O)Cc1csc(-c2cnccn2)n1
",2.4474,0.8893748706579999,3.33635224298222
"Cc1ccc(NC(=O)c2cccc(C#CCO)c2)c(C)n1
",2.29454,0.83112615707,2.2107690441609837
"CSc1ccc(NC(=O)C(=O)N[C@H]2CCc3cc(Cl)ccc32)cn1
",3.1991,0.640519256773,2.841159856809829
"Cc1ccc([C@H](C)NC(=O)N(CC(C)C)C2CC2)o1
",3.47902,0.865185312993,2.8614959058465903
"CSC[C@@H](C)N(C)C(=O)NCc1ccc(CN2CCCC2=O)cc1
",2.7019,0.819682434765,2.866904646436357
"C[C@@H]1CCC[C@@H](OCC(=O)NCC(=O)OC2CCCCC2)C1
",2.5738,0.764003037526,3.0481176219634314
"CC[C@@](C)(NC(=O)NCCc1nc(C)cs1)C(=O)[O-]
",0.21182,0.7999596087299999,3.3953981682900296
"C[C@H]1CCCN(C(=O)c2cn3cccnc3n2)[C@H]1CNC(=O)OC(C)(C)C
",2.4947,0.8919049426890001,3.479234776065246
"C[C@@H](O)CCC(=O)NCCN(C)c1ccccc1
",1.4,0.776933044659,2.453597573834351
"COCCC(=O)N1C[C@@H](C)C[C@H]([NH3+])C1
",-0.4982,0.695509395194,3.903282080081306
"C[C@@]1(NNC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CCS(=O)(=O)C1
",2.2002,0.526731554696,3.711999358635941
"Cc1cccnc1CSc1nnc(C2CCCCC2)o1
",4.11302,0.762681054451,2.4397997588855698
"CCn1c(C)nc2cc(C(=O)NNC(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)ccc21
",3.65334,0.437764826625,2.660129585955339
"COC(=O)[C@@]1(C)CC[NH+](Cc2cc(F)cc(F)c2)C1
",0.9327,0.840766367391,4.437046420473634
"O=C(Nc1ccccc1C(=O)N/N=C\c1ccc(F)cc1)c1ccco1
",3.4349,0.5341766080879999,1.9796073356175088
"O=C(COC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)Nc1cccnc1Cl
",2.9535,0.5520216431530001,2.0354064125405853
"C[C@H]1C[C@@H](C)CN(C(=O)C[NH+](C)CC2CC[NH2+]CC2)C1
",-1.021,0.715952039595,5.494428805362023
"Cc1nc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)sc1C[NH2+]C(C)C
",0.17912,0.8535262952760001,5.806829684044028
"COC(=O)c1cc(C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCO3)c[nH]1
",1.45,0.8419628996699999,4.349897398437024
"CCN(C(=O)c1ccc(Cl)c(F)c1)c1ccc(C#N)c(Cl)c1
",4.67088,0.7806079981049999,2.212038741802143
"CCOc1ccccc1C(=O)Nc1cccc(C(=O)OC)c1
",3.1242,0.850183013732,1.5762821661197568
"Cc1ccc(COc2cccc(C[NH2+]Cc3ccccc3)c2)cc1
",3.83762,0.6815414419589999,2.489163031508978
"COc1ccc2cc([C@H](C)C3=NC(C)(C)CO3)ccc2c1
",4.1592,0.813750163481,3.0241289599304078
"CCC[C@H]1CC[C@@H](C[NH3+])[C@H]([NH+]2CCc3ccccc3C2)C1
",1.4545,0.8490599127130001,5.0589561863350045
"O=C(Nc1ccccc1N1CCCCC1)c1ccc(OC[C@H]2CCCO2)cc1
",4.487,0.76745450238,2.3955539890759976
"CC(C)[C@H](C)S(=O)(=O)[C@H](C)C(=O)NC[C@@H]1CCCO1
",1.1294,0.8062440437880001,3.5727858545940028
"CCC([NH3+])(CC)C(=O)N1CCCC(C)(C)CC1
",1.8258,0.8103300882500001,3.3073311972251727
"CC(C)(CC(=O)[O-])Cc1nc([C@@]2(C)CCCO2)no1
",0.8039,0.796533192548,4.119542251130266
"O=C1COc2cc(C(=O)NCc3csc(C4CC4)n3)ccc2N1
",2.2814,0.903380416596,2.4428656470997083
"O=C1CN(Cc2nc(Cc3ccccc3)no2)C(=O)N1
",0.7122,0.8424146387549999,2.344454787433879
"CC(C)Cn1nccc1NC(=O)[C@H]1CCO[C@@H]1C
",1.9026,0.894293586538,3.47177624021914
"Cc1ccc(NC(=O)N2CCC(N3CCN(Cc4ccccc4)C3=O)CC2)cc1Cl
",4.58252,0.7430046994,2.2248879862265625
"Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c2ccccc21
",3.91892,0.5885479804930001,2.145988767675071
"Cc1ccccc1C1(CNC(=O)N[C@@H](C)CCCO)CC1
",2.4868200000000003,0.7215721373880001,2.7828740123064346
"Cc1c(/C=C/C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)cnn1C
",2.59802,0.756556296604,3.4585425311156346
"O=C(Cc1noc2ccccc12)NC[C@@H]1CCOC1
",1.523,0.913497091577,2.7325844320262926
"C[C@H]([NH3+])CCC(=O)NC[C@@H]1CN(C)CCO1
",-1.1562,0.659607764626,3.803326506358774
"C[NH+](CC(=O)N1CCOCC1)Cc1ccccc1N1CCCC1
",0.1603,0.8619689700309999,3.4297613283937665
"CC(C)c1cc(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)no1
",2.5173,0.906165084517,3.3177693140858966
"C=C(C)CSc1nnc(-c2ccoc2C)n1C
",3.05172,0.609692542714,2.5412178093364637
"COc1ccc(C(=O)NCC(=O)O[C@H]2CCCCC2=O)cc1
",1.4799,0.841489043261,2.478786974011824
"COC(=O)c1ccc(NCc2ncc(C(C)C)o2)cc1C
",3.50512,0.833634496614,2.374511790193443
"O=C1C[C@H](C(=O)NCc2cccnc2Oc2ccccc2)CN1
",1.6262,0.886770508909,2.6740899162238474
"CN[C@H](c1cccc(OC(C)C)c1)C1([NH+](C)C)CCCC1
",2.1916,0.8425531244159999,3.915611147584951
"COc1ccc(OC)c(S(=O)(=O)N2CCN(c3c(C)n[nH]c3C)CC2)c1
",1.55464,0.854676199002,2.3827929510021217
"C[C@H](NC(=O)c1ccccc1Cl)c1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
",5.4728,0.383255521173,2.461337002664408
"Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC[C@H](C)Cn1cc[nH+]c1C
",3.01796,0.61738823611,3.7300773941499847
"COc1cc(OC)cc(N2CC[C@@H](N3CC[S@](=O)C(C)(C)C3)C2=O)c1
",1.652,0.81778551364,3.8139723045844702
"C[C@H]1C[C@H]1C(=O)Nc1cccc(OCC(N)=S)c1
",1.946,0.80231906405,2.7743710722442567
"C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CC[NH+](C[C@@H]2CCCO2)CC1
",1.4119,0.8129915403560001,3.92542725379804
"COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)o2)cc1OC
",3.6595,0.7277477701270001,1.9223961982568143
"Cc1ccc(F)c(C(C)(F)F)c1
",3.24582,0.602815605609,2.1363514869661504
"CCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(C)=O)cc2)cc1
",4.22368,0.442939009465,2.003762260801912
"CC1(C)CCN(C(=O)N2CCC(C(=O)[O-])CC2)C1
",0.3002,0.690628652085,2.8777441544063582
"Cc1cccc(NC(=O)[C@@H](C)N[C@@H](c2ccccc2)c2ccco2)c1C
",4.60264,0.653991592407,2.7699443660609493
"Cc1ncccc1NC(=O)C(=O)N[C@H]1C[C@H]1c1ccccc1F
",2.13992,0.8560164072900001,3.0092970132365604
"C[C@@H]1CCC[C@@H]1NC(=O)CC1(O)CCCCC1
",2.3765,0.794620783679,3.1386873576062424
"Cc1ccc(CN(C)C(=O)Nc2ccc(C)c(F)c2)s1
",4.16794,0.869312604327,2.083558872314516
"COc1ccc2nc(-c3sccc3N)sc2c1
",3.6156,0.747467833735,2.3858869900038204
"CC(C)S(=O)(=O)CC(=O)NCc1c(F)cccc1OC(F)F
",1.8665,0.828347712322,2.5363148691230957
"CCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc1
",4.10568,0.7973099653679999,2.4359734633306798
"O=[N+]([O-])c1ccc(C[NH+]2CCC(Nc3ccc(F)cc3)CC2)cc1O
",2.0989,0.574469683583,3.3841873141831424
"CCC[C@@H](NC(=O)c1cc(F)ccc1C)C(=O)Nc1cccc(N2CCCC2)c1
",4.27152,0.703510299045,2.4867353470372056
"CCCCSCc1cc(Cl)ccn1
",3.7683,0.673526967058,2.2770476502167263
"C[C@@H]([NH2+]C[C@@H]1CN(C2CC2)CCO1)c1ccc(N2CCCCCC2)cc1
",2.5546,0.846491446548,3.7069726842576873
"CCC(=O)Nc1ccc(Cl)c(NC(=O)N(C)Cc2cnn(C)c2)c1
",3.0859,0.859446587065,2.2036397969970114
"CC(C)NC(=O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)CC1
",1.0163,0.6391639986150001,2.074960738439085
"Cc1ccc(NC(=O)c2cnn3cccnc23)cc1
",2.29002,0.762216616031,1.9438752372308112
"COc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)ccc1OC1CCN(C(C)=O)CC1
",3.7372,0.7315241339749999,2.9967616018849146
"C[C@@H](OC(=O)c1cc(Cl)cn1C)C(=O)NC1CCCC1
",2.2826,0.8692723243420001,2.688314810366739
"CC(C)c1cc(CN(C)C(=O)c2ccc3nc(-c4ccccc4)cn3c2)no1
",4.3849,0.497763514841,2.5623671600472786
"CCO[C@@H]1CCCN(S(=O)(=O)/C=C/c2cccc(Br)c2)C1
",3.2505,0.78219405761,2.919325309343705
"C[C@H](C(=O)NC1(c2ccccc2)CCCCC1)S(C)(=O)=O
",2.3953,0.928986242467,2.85588143936214
"O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1Cc1ccco1
",4.6083,0.356000529481,2.1462880920155367
"CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1
",3.0524,0.709630441179,2.7462177994682584
"CCCCC(=O)N(CCC(C)C)c1nnc(C)c2ccccc12
",4.50752,0.7223789323800001,2.4697715037430648
"Cc1ccc(Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)cc1
",3.30632,0.5068272654,2.627476143240681
"C[C@H]1CC(C(=O)Nc2c(F)cccc2NC2CC2)C[C@@H](C)O1
",3.5421,0.873175614164,3.4226823363520817
"C[C@H]1C(C)(C)NC(=S)O[C@]1(C)C#N
",1.58808,0.605653251944,4.761298550250038
"COc1ccc(OC(=O)c2cccnc2OCC(F)F)cc1
",2.9533,0.600668033147,2.1374913472611983
"Cc1cc(CSc2ncccc2C(=O)N(C)[C@H]2CCC[C@H](C)C2)no1
",4.32102,0.7132209061560001,3.27500374271156
"C[C@@](O)(c1cc(F)cc(F)c1)[C@H]1CCOC1
",2.2088,0.842867905328,3.4536670657993334
"Cc1cc(C)n2cc(C[NH+](C)Cc3sccc3C)nc2n1
",1.93096,0.80358627767,4.147082545328058
"CCNC(=O)CN(CC)C(=O)c1cccn1Cc1ccccc1
",2.1346,0.854339178885,2.1293594179442468
"CN(Cc1ccccc1)c1ccc(NC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1
",2.5101,0.733801660208,3.535259886954357
"COCCN1CCN(C(=O)[C@@H]2CC2(Cl)Cl)CC1=O
",0.4974,0.7239637390629999,3.1167300353728127
"Fc1ccc(CN2CCN(Cc3nccn3C(F)F)CC2)c(C(F)(F)F)c1
",3.7539,0.7036061956199999,2.54729826953033
"Cc1cc(NC(=O)CCOc2ccccc2)n(Cc2ccccn2)n1
",3.04242,0.711752888724,2.0976130907604134
"Cc1nc(-c2ccc3c(c2)CCCN3S(C)(=O)=O)cs1
",2.83072,0.851059973465,2.285170740446384
"Cc1ccc(/C=C/C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
",3.69134,0.760007328836,1.9604390487511092
"O=C(Cc1ccc(F)cc1)NNC(=O)N[C@@H](c1nccs1)C1CC1
",2.3064,0.7263865616949999,2.8731485445926346
"Cc1cc[nH+]c(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCCC4)CC2)c1
",3.6871,0.479863308044,3.358033919155348
"CCCC(=O)N1CCC[C@@H]1Cn1c(C(F)(F)F)cc(=O)c2cc(C)ccc21
",4.11982,0.770423161677,3.0595716523000007
"CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(F)cc1
",4.2774,0.676149936534,2.548354389904849
"Cc1cc(NC(=O)[C@H](C)[NH+](C)CCOc2ccc(F)cc2)on1
",1.04282,0.810168474806,3.883248769893367
"Cc1nc(C)c(C(=O)Nc2cnc(-n3nc(C)c(C)c3C)nc2)s1
",2.9132,0.7840473367199999,2.553362174619389
"O=c1ccnc(/C=C/c2cnn(Cc3ccccc3)c2)[nH]1
",2.1851,0.797742024227,2.474390766834155
"CC(C)[C@@](C)(O)CNC(=O)N[C@H]1C[C@@H](C)N(c2ccccc2)C1=O
",1.8866,0.774264782583,3.5839407209766643
"CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O
",2.2362,0.913441582401,2.2290523894448206
"CC(C)(F)C(=O)Nc1ccc(S(C)(=O)=O)nc1
",1.1717,0.895800000053,2.5174599384839134
"C[NH+]1CCCC[C@@H]1CN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1
",1.76628,0.8908692605670001,4.0755120276108014
"O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(F)cc1F
",4.1459,0.736968811628,2.236169181771352
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccco1
",3.3872,0.394829088289,2.019377150666415
"C[C@@H]1CCC[C@H](NC(=O)CS(=O)(=O)Cc2cc(-c3cccs3)on2)[C@@H]1C
",3.2588,0.7961908166439999,3.5892508051696077
"C(=N/c1ccc(Oc2ccc(/N=C/c3cccnc3)cc2)cc1)\c1cccnc1
",5.7701,0.392919357285,2.462015054147221
"COc1cccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
",4.3316,0.791076410795,1.8554295606607027
"CCCc1ccc([C@@H](O)[C@@H]2C[NH+](C)CCN2C)cc1
",0.5012,0.844617304623,4.32328527404248
"Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
",2.58602,0.561307149684,2.7076551022037965
"CC[C@@H](NC(=O)c1ccc2c(c1)ncn2C(C)C)c1nc(C)n[nH]1
",2.92482,0.747663313528,3.2556819139449686
"[NH3+]CCOCC(=O)Nc1ncccc1Br
",0.0411,0.7654740356290001,3.0128913605621577
"Cc1cc(C)c(NC(=O)[C@H](C)n2cnc3c(sc4ncccc43)c2=O)c(C)c1
",4.13116,0.546934734062,2.957355585996224
"CCn1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1cc2ccccc2cc1O
",4.3169,0.608231555676,2.8422143316435515
"CCn1cc(C(=O)C(=O)O[C@@H](C)c2ccc(Cl)s2)cn1
",3.105,0.477196840422,3.2312678173597487
"Cc1oc(C)c(C(=O)N2CCC(C)(C)C2)c1C
",3.07696,0.7401400519310001,2.4999558126097874
"C[C@H]1OCC[C@H]1C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
",1.9974,0.819923771619,3.128495800002792
"O=[N+]([O-])c1ccc(CN2CCO[C@@]3(CCc4ccccc43)C2)cc1O
",2.9743,0.679855457353,3.476472762630745
"Cc1noc(C)c1COC(=O)c1cccc2c3c([nH]c12)CC[C@H](C)C3
",4.25454,0.695453872687,2.9901770589919927
"C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@H]1C
",1.9338,0.8347689239049999,2.9678371644054837
"C[C@@H](Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1
",4.4031,0.740734854742,2.3891339247468637
"Cc1csc(S[C@H](C(=O)NCc2cccnc2)C(C)C)n1
",3.2796199999999995,0.8156815798129999,2.869840563580995
"CCC(CC)c1cc(CNc2cc(C(N)=O)ccn2)on1
",2.6842,0.8130960335449999,2.689637101527346
"C[NH2+][C@@H](C)c1cnc([C@H]2CN3CCC[C@@H]3CO2)s1
",0.933,0.8998313824490001,4.694327780848384
"O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc[n+]1[O-]
",3.0371,0.509803424608,2.686936494692137
"C[NH+](Cc1ccc2c(c1)OCCO2)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",0.4382,0.890597476374,4.3515096479088475
"COc1ccccc1N1C[C@H](C(=O)Nc2nc(C)no2)CC1=O
",1.37822,0.924605990942,2.751434086496742
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
",2.3894,0.8752624398119999,3.3218573905326894
"CCCn1c(=O)n(CN2CCN(S(=O)(=O)N(C)C)CC2)c2ccccc21
",0.5945,0.748368939961,2.4215237202328908
"C[NH+](CCOc1ccc2ccccc2c1)C1(C(N)=O)CCCC1
",1.5314,0.857612091747,3.6170169697673193
"C[C@@]1(C(=O)[O-])[C@@H](C(=O)[O-])[C@H]2CC(=O)[C@@H]1C2
",-2.2824,0.541755763353,5.853067761520068
"O=C(NCCC(F)(F)F)N1CCC(c2c[nH]c3ncccc23)CC1
",3.4043,0.881487833778,2.5211153831755397
"CCOC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)cn1C
",2.656,0.844168879573,2.0967487418021413
"Cc1sc(=O)n(CC(=O)N2CCC(Nc3ccccc3)CC2)c1-c1ccc(F)cc1
",4.12742,0.6434100753399999,2.3462720649385482
"CCCn1c([O-])c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(=O)c2ccccc21
",2.9141,0.643634086818,2.40479825485456
"C[C@@H]1CN(S(=O)(=O)c2ccc(CCl)s2)C[C@H]1C
",2.7634,0.799276440316,3.4738471820209598
"NC(=O)c1cc(NC(=O)/C=C\C(=O)[O-])ccc1N1CCOCC1
",-1.1333,0.696830459551,2.6105890518199875
"Cc1cccc2nc(-c3ccc(CC[NH3+])cc3)oc12
",2.5876200000000003,0.777676279987,2.596434398069972
"CC[C@@H](NC(=O)N(Cc1ccc(C)s1)C(C)C)c1ccncc1
",4.5228199999999985,0.808417994325,2.9200877958162685
"COc1cccc(C(=O)NC[C@H](C)Oc2ccccc2Cl)n1
",2.9409,0.880582397586,2.5318155099919717
"CC[C@H](C)c1cc(C(=O)N[C@@H](C)c2cccc(C#N)c2)on1
",3.5507800000000005,0.8931054723749999,3.176736897769594
"CCCc1c(Cl)ncnc1SC[C@@H](C)CO
",2.803,0.627151618802,3.258077070743214
"O[C@H](Cc1ccccc1)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1
",2.7885,0.665754924238,3.6313355686777062
"COC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2cc(Cl)ccc2N1
",3.1909,0.753515115905,5.351270729583488
"C[C@@H]1C[NH2+]C[C@@H]1C(=O)N(C)C[C@@H]1CCC[NH+]1C
",-2.0488,0.62316135874,6.2450518906265975
"COc1cc(/C=C2/SC(=S)N(c3cc(-c4ccccc4)ccc3OC)C2=O)ccc1O
",5.4822,0.39912915579,2.264461745560439
"Cc1ccc2c(c1)=C[C@H](CNc1ccc(N3CCCCC3)cc1C(=O)N1CCCCC1)C(=O)[NH+]=2
",1.3606200000000002,0.716488421947,3.7004981493563616
"O=C(CSc1ccc(C(F)(F)F)cn1)NC[C@H]1COc2ccccc2O1
",3.1487,0.791902014205,2.8117961778466363
"CC(C)CN(C)CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
",2.2913,0.566450247703,4.036679937832533
"O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Br
",2.4738,0.777417636628,2.342310104848277
"CCCn1ncnc1CN1CCCC[C@H]1CC(C)=O
",2.0217,0.79238558691,2.980921245213107
"O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NCc1cccnc1
",-0.114,0.7984170177680001,4.491387093355175
"Cc1ccc(Cl)cc1/N=C\c1cc([N+](=O)[O-])cc(Br)c1[O-]
",4.14332,0.445920886575,3.005907588043506
"NC(=O)c1ccc(S(=O)(=O)NCc2ccccc2Cn2cccn2)cc1
",1.5088,0.663437758474,2.110239260773433
"C[C@H](C(=O)N(Cc1cccs1)C1CC1)n1c(=O)oc2ccccc21
",3.4082,0.699527701841,2.9147806712894666
"CS[C@H]1CC[C@H](NC(=O)N(C)CCCc2ccccc2)C1
",3.5447,0.8509268369480001,3.054689203890163
"O=C(c1ccc(F)cc1)c1ccc(NC2CC2)cc1
",3.631,0.823208643541,1.62271304608862
"C/[NH+]=C(/NCc1cn2c(C)cccc2[nH+]1)N[C@H]1CC[NH+](CC2CC2)C1
",-2.12538,0.393303190706,5.995521050403867
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)CNC(=O)c1ccoc1
",2.0465,0.920729178509,3.1490468733549246
"COc1ccc(Cl)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccnn1C(C)C
",2.1679,0.7927253026800001,3.9196582675984377
"C[C@H]1CCC[C@H](NC(=S)NNC(=O)Cc2ccccc2F)[C@@H]1C
",2.6882,0.583821430571,3.1509555301971663
"COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC
",4.6417,0.713626553333,3.1645432748537576
"CCSCC[C@@H](C)NC(=O)NCc1cccnc1
",2.4125,0.746060118038,2.6909709855990585
"CC(=O)c1cnc(NC(=O)c2cccc(Cl)c2Cl)s1
",3.9048,0.8449801533600001,2.1648365174890145
"COc1ccc2c(c1)[C@@H](Nc1cc(F)c(F)c(F)c1)CC2
",4.2119,0.821838396618,2.6414189208169763
"CN(CC[NH+]1CCCC1)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-2.0198,0.632572119566,5.721477752252443
"CCN(C(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1ccc(C)cc1
",1.13742,0.896595139757,3.692706529885269
"[NH3+]CC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)C1
",-0.2444,0.823335934992,2.9264488258249663
"COC(=O)c1ccc(C[NH+]2CC[C@@]3(CCC[NH+](Cc4ccccc4F)C3)C2)cc1
",1.2662,0.753027661956,5.3093763320814995
"O=C(NCC1CC[NH+](Cc2ccco2)CC1)c1ccc(Cl)c(Cl)c1
",2.8113,0.8472367509790001,3.2974401618495506
"C[C@H]1CCC[C@@H]([C@H](O)Cc2nccs2)C1
",2.8728,0.851143077097,3.5672344305889663
"C[C@H]1CC[C@@H](C(C)(C)C[C@@H]2Cc3ccccc3S2)C(=O)C1
",5.125,0.739812711196,3.896841939585098
"CCc1noc(C)c1C(=O)OCCn1nc2ccccn2c1=O
",1.21182,0.6650399034009999,2.577531725636556
"NC1=[NH+]C[C@@]2(CCC[C@H](C3CC3)C2)N1c1ccccc1F
",1.38,0.8724834378659999,4.526796120963368
"CN1C[C@H](C(=O)N2CCC[C@H]2c2ccccc2)CC1=O
",1.8284,0.8294175493179999,2.780933079254289
"CCC(C)(CC)NC(=O)Nc1ccc(C(=O)NCC(C)C)cc1
",3.7726,0.694450805894,2.1577911377381014
"CC[C@H](C)NC(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",3.985,0.8609848135770001,2.704307981264078
"C/C=C/C(=O)Oc1c(CC)c(C)nn1-c1nc2ccccc2[nH]1
",3.10092,0.5859511827939999,2.7865617848081534
"Cc1cc(C)c(NC(=O)Cc2cccc(C(F)(F)F)c2)c(Cl)n1
",4.55184,0.7947056323880001,2.170444735752991
"CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cc2c(s1)CCCC2
",2.8072,0.864371859891,2.259928598814005
"O=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1cccs1
",3.8573,0.49956325925,2.29733380282458
"CC(=O)N1CC[C@@H](C(=O)Oc2ccc3nccnc3c2)C1
",1.4036,0.622288006634,2.64753438365922
"Cc1cccc(-c2nnc(NC(=O)C3=COCCO3)o2)c1
",1.87172,0.932940894449,2.5453896481749183
"CN(C)c1cccc(CN(C)S(=O)(=O)CC2CCC2)c1
",2.3143,0.809842688309,2.3037491287247693
"O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC[C@@H](Nc2ccccc2)C1
",3.4815,0.69871099506,2.9282045603830187
"CC[NH2+][C@@H](C(C)C)[C@H](C)c1ccc2c(c1)OCCO2
",2.1692,0.887220328861,3.940657183005733
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1ccc(F)cc1
",3.0819,0.448740673446,2.497304014954656
"COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O
",3.9353,0.464089680023,2.0787063934808963
"COc1ccccc1C1=N/C(=C\c2ccc(F)cc2)C(=O)O1
",3.1788,0.63621513724,2.0597167637801643
"C[C@H](CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1
",1.0414,0.743468901125,3.1035930866988086
"COc1ccc(C(=O)N2CCN(Cc3scnc3C)CC2)c(OC)c1
",2.42672,0.8186062744979999,2.1836458190585493
"CCOc1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1N
",2.935,0.566646220451,2.301312687844227
"O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl
",4.3251,0.716323681934,1.9556551816123964
"COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2cccc(C)c2C)c1
",4.87544,0.401459712341,2.2476315453068114
"CC[C@H](C)Oc1cccc(NC(=O)N[C@@H](C)COC)c1
",3.0203,0.7981026338510001,2.724113896331948
"Cc1noc(-c2ccccc2OCC(=O)N2CCCN(c3cccc[nH+]3)CC2)n1
",1.97682,0.661291803112,3.090923202064213
"Cc1ccc([C@@H](C)NC(=O)N2CCOc3ccccc3C2)cc1F
",3.79932,0.883270369229,2.5516347436876567
"O=C(C1CCC1)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
",3.0105,0.836186848733,2.844833153249846
"c1ccc(-c2cc(N[C@H](c3nccs3)C3CC3)n3ncnc3n2)cc1
",3.811,0.575653175922,3.1793707312124253
"Cc1c(C(=O)OCC(=O)c2cccc(Cl)c2)cccc1[N+](=O)[O-]
",3.5963199999999995,0.351899600536,1.9485221905562504
"Cc1ccc(S(=O)(=O)CNC(=O)Nc2cccc3ccccc23)cc1
",3.70112,0.729153885916,1.9470189501528081
"O=C(Nc1cccc(-c2nnnn2C2CC2)c1)[C@H]1CCCN1C(=O)C1CC1
",2.0145,0.8780773580750001,2.730082179610529
"c1ccc(COc2cncc(N3CC[NH+](C4CC4)CC3)n2)cc1
",0.9229,0.905042311535,3.4186866055530203
"C[C@H]1COc2cc(C(=O)[O-])nn2C1
",-0.7249,0.598293567385,4.553665897851261
"Cc1ccc(C(=O)C(=O)OCC(=O)NC2CCCCC2)cc1
",2.16982,0.5155343918699999,1.9429640519758389
"CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cc(SC)ccc2C)C1
",0.6963199999999999,0.779185280057,3.5155945075338884
"Cc1cc(OCn2ccc(C(=O)NCC(C)C)n2)cc(C)c1Cl
",3.57564,0.856017571419,2.353473838907899
"O=C(Cc1ccc(F)cc1F)NCCNc1nccc(C(F)(F)F)n1
",2.5444,0.612681761713,2.350302072297044
"CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)Nc1cn[nH]c1
",1.2617,0.7943471720909999,4.2804826025745335
"Cn1cc(NC(=O)Nc2ccccc2C(F)(F)F)c(C(N)=O)n1
",2.1818,0.8074306878219999,2.26462538091428
"CS(=O)(=O)N1CCC[C@@H](C[NH2+]Cc2cccc(CCl)c2)C1
",1.1604,0.805321031618,3.6793993641025065
"CN(C)C(=O)CCCn1ccc(NC(=O)N[C@@H]2CCCC2(C)C)n1
",2.4517,0.837534579172,3.1758155951890963
"CC[C@H](NC(=O)C(=O)Nc1ccccc1CC(=O)N(C)C)c1ccncc1
",1.9183,0.766797840193,2.743746571218919
"Cc1nccn1-c1cncc(NC[C@@H]2C[C@@H]2c2ccccc2)n1
",3.1863200000000003,0.774838561437,3.284123274983864
"Clc1ccc(NCc2cccc(CN3CCOCC3)c2)nc1
",3.1793,0.905544464681,1.9870745997903059
"CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)NCc1ccccc1)C2
",1.0988,0.8786400772149999,3.824029216279445
"Cc1cccc(C(=O)NC2CCN(c3ncccn3)CC2)n1
",1.57882,0.939426394133,2.1583041264175264
"Cc1nc([C@@H](NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c2ccccc2)n[nH]1
",2.39764,0.493289160665,2.9797828789112266
"CN(C1CC1)S(=O)(=O)c1ccc2c(c1)CCN2
",1.4375,0.894238503527,2.3356554525443207
"COCC[C@H](C)C(=O)Nc1cc(F)ccc1Sc1nccn1C
",3.3215,0.8268746185889999,2.8816127958162685
"CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)[C@@H]1CCCO1
",4.8327,0.689500210621,2.7142051461177044
"Fc1cc(Br)ccc1Nc1ncnc2c(-c3ccccc3)noc12
",4.93,0.518759623418,2.3466202765174917
"COc1cc(C)sc1C(=O)NCc1cccc(OCC(F)F)n1
",3.03402,0.83081821486,2.6317909748969104
"CCC[C@H]1NC(=O)N(C[C@@H](O)c2cccc(F)c2)C1=O
",1.5796,0.811734399279,3.0474215886396414
"CC[C@H](Oc1c(C)cc(Br)cc1C)C(=O)[O-]
",1.97324,0.854532005504,3.2417471506632958
"CC[NH+]1CCC[C@@H]1CN(C)CC[C@@H]1CCC[NH2+]1
",-0.8987,0.648854747402,6.216932378310357
"CN(C)C(=O)Nc1cccc(CN[C@@H]2CCC[NH+](Cc3ccccc3)C2)c1
",2.1172,0.7353073612119999,3.7904027287279685
"CCSCCC(=O)NC1CCN(c2ccc(OC)cc2)CC1
",2.9234,0.7770052375200001,2.045765115428516
"Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2nnc(C(C)C)o2)nc2ccccc2c1=O
",4.58472,0.31086785934,2.487287896242089
"CC[C@]1(C)C[NH2+][C@@H](C(C)C)CN1Cc1ccc(O)cc1
",1.9645,0.8879233608660001,4.160994735492788
"CN(C)C[C@@H]([NH3+])c1ccoc1
",0.1242,0.691447726285,4.1822757149088945
"CN[C@]1(C#N)CCC[C@@H]1CC[NH+](C)CCC(F)(F)F
",1.12548,0.774207355433,5.364669565001243
"COC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(Cl)cc1
",2.648,0.6692926784800001,2.6964624560543857
"[NH3+]C[C@@H]1CCN(c2cccc(F)c2)C1
",0.8939,0.757671582689,3.1467567335345734
"CC(=O)CCc1ccc(OC(=O)c2scnc2C2CC2)cc1
",3.7613,0.5837284099610001,2.4682000321247215
"CCOC[C@H]1CCC[NH+](Cc2cc(OC)c3c(c2)OCCO3)C1
",1.2978,0.8668177800910001,4.274879191104619
"COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N1CCCO1
",1.0628,0.833616520088,3.2849257911522507
"CCN(C(=O)[C@@H]1CSCN1)C1CC1
",0.6598,0.739212423468,3.3762197440051067
"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)C1
",3.8485,0.730029410754,4.238681211578651
"CN(C(=O)Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)c1ccccc1
",4.2707,0.3951485184170001,2.4363677603508758
"C[C@@H]1C(=O)CC[N+](C)(C)[C@@H]1C
",1.0602,0.485739327773,4.411623172502477
"CCCCOC(=O)Cc1c(F)cccc1F
",2.8506,0.567699426177,1.8925813424812008
"CCc1nc(C[NH+](Cc2ccc(O)c(OC)c2)C2CC2)cs1
",2.1672,0.824785448943,3.929448512473361
"C=CCOc1ccccc1C(=O)Nc1ccc2ccccc2n1
",4.0519,0.6970105753650001,1.9264284067281368
"Fc1ccc(C[NH+]2CCC(NCc3cc(F)ccc3F)CC2)cc1
",2.441,0.857778591368,3.239525111682326
"Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1ccccc1Br
",4.54004,0.781230281286,2.7772427674096978
"Cc1nc(Sc2cc([C@H](C)O)ccn2)nc(C)c1C
",3.00136,0.8635065546259999,3.094317103201272
"CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)Cc1c(F)cccc1Cl)C2=O
",4.3545,0.625840124637,3.141829301994284
"C[C@H]1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)[C@@H]1C
",2.1772,0.853936405835,3.0403191805998158
"Cn1cc[nH+]c1CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
",1.4186,0.920893464901,3.0614229959237456
"C[C@H](NC(=O)c1ccco1)C(=O)NCCc1ccc(Cl)cc1Cl
",3.0636,0.8268544341480001,2.477233709277808
"C#CC(C)(C)NC(=O)CN(c1ccccc1Br)S(C)(=O)=O
",1.7431,0.806129310333,2.6368078162363666
"Cc1cccc(Cn2c(=O)c(C(=O)N3CCOCC3)nn(-c3ccccc3F)c2=O)c1
",1.36242,0.638254894518,2.3134126196863125
"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccccc32)cc1
",2.43202,0.884681865318,2.4781991897706814
"CC[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",1.3818,0.84254889818,4.669580762715049
"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O
",4.4839,0.636763119659,4.5595428512014005
"Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(=O)[nH]c2c1C
",3.55934,0.71666987565,2.9585956155820217
"CCCNc1ccc(C(=O)N2CCC[C@H](C(=O)CC(C)C)C2)cn1
",3.3709,0.8159633984389999,2.750898676287104
"Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
",3.58144,0.813795034311,2.0563048079918684
"Cc1ccccc1[C@H](NC(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C)C(C)C
",2.90912,0.901752793222,3.8174492823671966
"Cc1cc(CN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C)on1
",0.70472,0.8013540136599999,3.3475114645732225
"CCC[C@H]1C(=O)NC(=O)CC12CCC(C(C)(C)CC)CC2
",4.062,0.7652654760359999,3.9555210173316153
"CCCS(=O)(=O)[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2ccnc2C)cc1
",2.5712200000000003,0.817808464348,3.1586879056074864
"C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCCC[C@@H]2CO)cc1
",-0.3102,0.547137272952,5.297558393877242
"CC1=NN(c2ccc(C(=O)N3CCC(NS(C)(=O)=O)CC3)cc2)CC1
",1.4264,0.8851080349410001,2.4914006867260934
"O=C(CNCC(F)(F)F)N[C@H]1CCN(c2c(F)cccc2F)C1=O
",1.3382,0.796066978405,3.0452326796431053
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](C)Nc3ccccc3)ccc21
",1.9401,0.584399468874,2.691659599559
"CCn1c2ccccc2c2cc(NC(=O)c3ccnc(-n4cncn4)c3)ccc21
",4.0424,0.490338660783,2.3091579531954327
"OCCN1CC[NH+](Cc2cccc(O)c2)CC1
",-0.915,0.665916408182,3.6950860480885934
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1
",1.54732,0.8002166887469999,3.5296600082945715
"COc1cccc2c1OCCCN(C(=O)c1cn3c(n1)C[NH2+]CC3)C2
",0.3936,0.8749916986990001,3.433911088652934
"Cc1sc2ncn(CCC(=O)NCC(C)(C)C(N)=O)c(=O)c2c1C
",1.09264,0.823706270028,2.5639799193746335
"O=C(Nc1ccc(Br)cc1I)c1ccc2nsnc2c1
",4.3107,0.556646814097,2.3349141759582395
"CCCNC(=O)c1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1
",2.9635,0.80201083167,1.8467257416711471
"CCc1noc(CSCC(=O)Nc2ccc(C)cc2C)n1
",3.12074,0.876183344913,2.171908287968023
"Cc1ccc(N2C[C@H](C(=O)N(C)Cc3ccncc3)CCC2=O)cc1C
",3.1000400000000004,0.8397475444689999,2.6594229713419217
"N#CC1(C[C@@H]2C[C@H]3CC[C@@H]2C3)CCC1
",3.5065800000000005,0.6370476231669999,4.623966541758081
"CC(C)c1nn(C)cc1CN(C)[C@@H]1CC[NH+](Cc2ccccc2)[C@@H](C)C1
",2.6113,0.8592613063850001,4.450722459542631
"CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)N2CCCC[C@H]2C)cc1
",3.3621,0.805764863863,2.8728463513615257
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CC(=O)Nc2ccccc21
",3.6561,0.87288272169,3.3240106832774297
"CS[C@@H]1CCCCN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",2.6572,0.8417656236900001,3.9618552554627033
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)N1CC[NH+](CC2CC2)CC1
",0.3863,0.775864807639,4.924465441439769
"CCn1nc(C)c(CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1C
",3.0880400000000003,0.7564371787190001,2.286826272365504
"C[C@H](O)C1CC[NH+](Cc2ccc(O)c(Cl)c2)CC1
",1.2213,0.782762854781,4.316783112295889
"Cc1ccc(O)c(NC(=O)c2ccnc(N(C)C)c2)c1
",2.41392,0.841454164633,2.0325471240627664
"COc1cc2c(cc1OC)[C@]13CCN4C(=O)C(=O)[C@@H](C[C@@H]41)[C@H]1[C@@H]3N2C(=O)C[C@H]1OCC(=O)[O-]
",-0.9847,0.544785527094,6.050069159862102
"Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
",3.72454,0.787718975729,1.7799134405659383
"NC(=O)[C@H]1CCC[C@H]1NC(=O)NCCc1ccccc1Cl
",1.8357,0.780285936713,2.839327026575951
"COc1ccccc1N1C[C@@H](C(=O)Nc2cccc3ccccc23)CC1=O
",3.84,0.744861635898,2.3261325830532393
"CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(SC(F)F)cc1
",2.3638,0.8288296690539999,2.6767595050291937
"Cn1cc(C(=O)N[C@@H](c2ccccc2)C(C)(C)C)cn1
",2.9373,0.92422266123,2.5793355096674397
"COC(=O)Nc1cccc(NC(=O)NNc2ccccc2F)c1
",3.1526,0.642748143207,1.9955778794827097
"Cc1cc([C@H](C)NC(=O)c2cccc(CN3CCCC3=O)c2)c(C)s1
",3.97834,0.850231668097,2.653857603799299
"O=C(c1nc2c(s1)CCCC2)N1[C@H]2CC[C@@H]1CC[NH2+]C2
",0.9622,0.850247392959,5.072425502072745
"CCCCNS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C
",1.44834,0.767330222331,2.6549513136054017
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc3c(c2)OCCO3)n2nc(CO)nc2N1
",2.77762,0.5768442436469999,3.262747756459108
"Cc1ccccc1NC(=O)C(=O)N[C@H](C)c1cccc(OC(C)C)c1
",3.59812,0.7968874070759999,2.3674867485675715
"Cc1nc2cc(Cl)ccc2c(N)c1Cl
",3.43222,0.732660404151,2.2485206666637967
"CC(C)c1cc(NC(=O)C[C@H](C)C(C)C)[nH]n1
",3.1538,0.814678363827,3.303837345067608
"COc1cccc2cc(C[NH+]3CCC[C@@H]3c3cccc(C)n3)oc12
",3.06482,0.7925227276629999,4.218934541294167
"COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1
",2.7846,0.672468122965,1.6464397090892753
"Cc1nc(N[C@@H](CO)c2ccccc2)c2cc[nH]c2n1
",2.41182,0.6791544866600001,2.8367318636582763
"CC[C@@H]([NH2+]CCOc1ncccc1Cl)c1ccc2c(c1)CC(=O)N2C
",2.3474,0.771730976312,3.827970775135004
"C[C@@H](NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1nnc2n1CCC2
",3.7546,0.7889587146510001,3.3151795778248
"C[C@H](O)[C@H](C)[NH+]1CCC(O)CC1
",-1.2047,0.518826113819,5.308874356404294
"O=C1/C(=C\C=C/c2ccccc2)C([O-])=NC(=S)N1c1ccccc1
",2.7167,0.637895789337,2.733147185260922
"CCC1(CNC(=O)NC[C@@H]2CC[NH+](CC(F)(F)F)C2)CCC1
",1.3330000000000002,0.6862981795890001,4.640914325260137
"COc1ccccc1NCC(=O)NNC(=O)c1cccc(C)c1C
",2.18514,0.737860330679,1.896669313748914
"CCCOc1ccc(N2C(=O)C[C@@H](NCC#N)C2=O)cc1
",1.22048,0.635673111066,2.75131513985218
"CN(C)c1cccc(C[NH+](C)CC[C@H]2CCOC2=O)c1
",0.7205,0.7915443190070001,4.236335884343937
"C[C@@H]1CCC[C@](C[NH3+])([C@]2(O)CCCC[C@@H]2C(C)(C)C)C1
",3.3922,0.7852782822509999,4.641838365497722
"O=C([O-])c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1O
",1.5139,0.416267275205,2.7566606007251373
"Cc1ccc(/C=C/C(=O)NNC(=O)c2cccc(Cl)c2)cc1
",3.12282,0.666428001902,1.8547662852264608
"Cc1c(C(=O)NCc2ccccc2CO)oc2c(C)cccc12
",3.47194,0.758559126128,2.1216630865833004
"Cc1ccc(O)c(C[NH+]2CCC([C@@H](O)c3nccn3C)CC2)c1
",0.96262,0.798727116965,4.15798816933698
"CCC[C@H]([NH3+])c1ccn(Cc2ccn([C@@H](C)CC)n2)c1
",2.787,0.824660410636,4.156020774453828
"COC[C@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.8909,0.6783528237279999,2.673816452624738
"COc1cccc(N2CCN(CC(=O)Nc3ccc(C)c(Cl)c3)CC2)c1
",3.41772,0.854080889712,1.821909946844116
"CC(=O)c1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1
",3.3977,0.719636875854,2.2805988535085766
"Cc1noc(C)c1[C@H](C)Nc1nc2sccn2c1[N+](=O)[O-]
",3.0819400000000003,0.580019067229,3.4877697682746054
"CC(C)(C)Oc1ncccc1I
",2.8635,0.7307470917829999,2.5123761767924524
"C[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
",2.1486,0.645643593401,3.808284712980848
"O=C(CCc1nc(-c2ccc(F)cc2)no1)Oc1cccc(Cl)c1Cl
",4.7207,0.451783615364,2.143839101832114
"C[C@H](NC(=O)[C@@H](C)[NH+]1CCNC(=O)C1)c1ccccc1
",-0.733,0.709007319507,4.231904354812572
"C#Cc1cccc(NCC(=O)N2CCCC[C@@H]2CC)c1
",2.8709,0.8467223258200001,2.718168663881647
"CC(C)N1CC[C@@H](NC(=O)NC2[C@@H](C)CCC[C@H]2C)C1=O
",2.1196,0.8407614254119999,3.768227998905524
"COc1ccc(C(=O)N/N=C/c2ccc(OC[C@@H]3COCCO3)cc2)cc1
",2.2533,0.598792402988,2.5916389645976903
"CCn1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c(=O)c2ccc(C)nc21
",2.89392,0.531275100478,2.2878916605467783
"Cc1nc(N(C)CCC[C@@H]2CCCO2)c2c([nH+]1)CC[NH+](C)CC2
",0.21282,0.864538932085,5.212874796991267
"Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
",4.84192,0.337757437787,2.9903653868142825
"O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1ccc(F)nc1
",2.9346,0.8691961841329999,2.6075866501438654
"CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NC[C@](C)(O)c1ccco1
",1.5509,0.87690250259,3.7639118824864175
"CN1CCO[C@H](CNC2=[NH+][C@H](c3ccccc3)CS2)C1
",-0.1687,0.8375083953479999,4.2330915092275285
"O=C(Nc1ccc2ccccc2c1)c1ccc(Br)cc1
",4.8546,0.685008080615,1.4746394028184933
"CC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",1.4208,0.819749339994,3.0719997901629448
"Cc1ncc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.21922,0.645102104962,2.6971488708140594
"C[C@H](NC(=O)NCC1([O-])CCC1)c1cccc(-n2ccnc2)c1
",1.5155,0.886076927213,3.320138228508577
"CCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)Cn1cccn1
",1.4952,0.882405570932,2.6922902364289403
"O=C(Cn1nc2ccccc2n1)N1CCn2nc(C[NH+]3CCCC3)cc2C1
",-0.1511,0.719176155422,3.759325961838021
"Cc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccccc3)cc21
",5.25212,0.408834196257,2.862519190068168
"CSc1ncc(C(=O)N2CCCC[C@@H]2C)n1-c1ccc(F)cc1
",3.7479,0.7797886713869999,2.7496085243665647
"COc1ccc([C@H]2C3=C(C[C@H](c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)cc1
",4.8258,0.633482818644,3.4284994253490693
"CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)Nc1cccnc1F
",2.9052,0.849119839102,2.7846210494944494
"CCNC(=O)CNc1ccc(Cl)cc1
",1.888,0.8055120698639999,1.616964609360778
"CCOc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1
",1.2724,0.774288861028,3.667859751478169
"CCOc1ccc(NC(=O)N2CCc3nc(NC(=O)[C@@H]4CCCO4)sc3C2)cc1
",3.2495,0.767971918176,2.8416597506823433
"Cc1nc(-c2cccc(C(=O)Nc3ccc4c(c3)COC4)c2)cs1
",4.40102,0.738167810192,2.195066210583425
"Cc1ocnc1CNC(=O)c1nccn1C
",0.64652,0.8386151408220001,2.9306684753483303
"O=C(/C=C/c1ccnc(Cl)c1)OCCc1nc2ccccc2s1
",4.1438,0.381030115448,2.4267808751552344
"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1cc(-c2cccnc2)on1
",3.5467,0.701816413421,2.688149417372765
"CCCN[C@@]1(C#N)CC[C@H](Oc2cc(C)ccc2C)C1
",3.49672,0.8719979834029999,3.359738356871409
"CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1
",3.2776,0.831749072648,2.8649165867348665
"N#Cc1c([C@@H]2CCCO2)nn(-c2ccc(C(F)(F)F)cn2)c1N
",2.59148,0.91482832437,3.283579622739348
"Cc1ccc2oc(C3=CC[NH+](C)CC3)nc2c1
",1.43802,0.8099092082029999,4.147108428270119
"COC(=O)c1cccc(Nc2nn3c(=O)c4ccc(F)cc4nc3s2)c1
",2.9735,0.552758005558,2.3083590112931827
"CC1CCN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)[NH+](C)C)cc2)CC1
",0.7601,0.7759100893,2.8559413575955297
"Cc1cc(CNS(=O)(=O)c2cc(F)cc(F)c2)c(C)o1
",2.65314,0.940741249134,2.3317029748786164
"C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)NC(N)=O
",1.1738,0.690885403582,2.615746890497217
"Cc1cc(CC(=O)NCC2([NH2+][C@@H](C)c3ccccc3)CCCC2)no1
",2.2791200000000003,0.812323313669,3.684267768634461
"O=C(N/N=C/c1ccc(O)cc1)N1CCN(c2ccccc2)CC1
",2.2579,0.673532471641,2.0903774193746347
"O=C(C1=C(c2ccc3c(c2)OCCO3)N=NC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
",3.9979,0.6511852254339999,2.8376350955627334
"FC(F)(F)c1cccc(COc2cccc(-n3cnnn3)c2)c1
",3.2601,0.728136350284,2.1198306820647432
"CCc1ccc(C2=CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1
",3.3187,0.8048920536149999,3.414832723649305
"CCCOc1ccccc1C(=O)Oc1cccc(C(=O)[O-])c1
",2.0581,0.6052792339540001,2.2243201313803063
"Cc1nn(C)c(C)c1[C@@H](C)[NH2+]Cc1nc2c(C)cccc2[nH]1
",2.04626,0.777658904393,3.7888942717378935
"C[C@@H](NCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1
",4.5988,0.528982122461,2.3030169697673184
"C[NH2+][C@@H](Cc1nn(C)c2ccccc12)C(OC)OC
",0.2965,0.781211326945,3.8160121015266046
"CNS(=O)(=O)CC(=O)N[C@H](C#N)c1cccc(Cl)c1
",0.57008,0.846166145158,2.99197554385564
"CN(Cc1cccnc1)C(=O)[C@](C)(N)C(F)(F)F
",1.3197,0.90229188301,3.044163668760701
"O=C(CNn1cccc1)N1CCCCCC1
",1.4342,0.8467151254590001,2.552960259309053
"CCS[C@@H](C(=O)NCc1sccc1CC)C(C)C
",3.7044,0.804246882318,3.30190185640892
"C[C@H](NC(=O)N[C@H]1CC[NH+](Cc2ccccn2)C[C@H]1C)[C@@H](C)CO
",0.191,0.614381662377,4.8321848223168535
"C[NH+](CC(=O)N1CCN(Cc2ccsc2)CC1)C[C@@H]1CCCO1
",0.086,0.820237659164,3.924077583756743
"CCCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",3.0238,0.7940325105600001,2.9627467779476504
"CC(C)(C)Oc1ccc(C(=O)N(CCO)Cc2ccccc2)cc1
",3.4986,0.8634380430230001,1.8987276375147035
"Cc1ccn2cc(-c3ccc(NC(=O)C4CCOCC4)cc3)nc2c1
",3.67482,0.772789955117,2.2585452298541977
"Cn1nc(-c2cccs2)cc1[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1
",2.6058,0.789475524875,5.3023015064580505
"CCOC(=O)c1ccc(CSc2nc(C)nc3c2CCC3)cc1
",3.74272,0.461547765495,2.208542570176631
"Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1
",4.07242,0.6986583951049999,1.8191008606234467
"Cc1cc(NC(=O)c2cc(C)nc3c2c(C)nn3Cc2ccccc2)on1
",3.64516,0.583810023895,2.36528799980006
"COC(=O)[C@H](C)[C@@H](C)[NH+](C)Cc1ccccn1
",0.2939,0.766337028378,4.290968375853186
"Cc1cc(NC(=O)N2CCC[C@@H](C)C2)ncc1Br
",3.41632,0.8459012816529999,2.717646496911273
"Cc1ccccc1O[C@@H](C)C(=O)Oc1ccccc1C(=O)[O-]
",1.7314200000000002,0.625340776319,2.737866781195649
"C#CCNC(=O)c1ccccc1NC(=O)[C@H]1Cc2cc(C)c(C)cc2O1
",2.6086400000000003,0.832464528718,2.812783350688603
"Cc1cc(C#N)ccc1S(=O)(=O)N(C)Cc1nccs1
",2.1439,0.8702004501360001,2.5023018093774514
"N#C[C@@H](NC(=O)c1coc(Br)c1)c1ccc(Cl)c(Cl)c1
",4.34358,0.832960522957,3.061390614562544
"CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[NH+](Cc1nc(C(F)(F)F)no1)C2
",-0.6261,0.77941055562,5.6046024184869285
"C[C@@H]1CCCCN1C(=O)COC(=O)c1cccn1C
",1.5829,0.7858497163779999,2.650440258275516
"C#CCOc1cc(CNc2cnccc2C#N)ccc1OC
",2.58598,0.827059086699,2.442987093450494
"Cc1ocnc1CNC(=O)NCc1cccc(NC(=O)Cn2cccn2)c1
",1.81762,0.592551573615,2.5751425298853583
"C[C@@H]1CCC[C@@H](NC(=O)[C@]2(C)Cn3c(cc4occc43)C(=O)N2Cc2ccccc2)[C@@H]1C
",4.5899,0.625490481309,3.828690962262714
"C[C@H](Cn1cncn1)NC(=O)Nc1ccc(COc2ccccc2)cc1
",3.0673,0.677275968396,2.4806200097757305
"CCOc1ccc(NC(=O)c2nn(-c3ccc(OCC)cc3)c(=O)c3ccccc23)cc1
",4.4354,0.449593843475,2.0024759564427583
"COc1cccc(OC)c1OCc1cc(Cl)cc2c1OCOC2
",3.8027,0.805376924534,2.288395017729078
"C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)NC2CC2)c1
",2.1733,0.872038585971,2.473584586154109
"C[NH+](CCNC(=O)NCc1cn(-c2ccccc2)nn1)C1CCCC1
",0.5238,0.699743382816,3.689802989920025
"Cc1cccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1
",3.17262,0.677264045449,2.456954717276675
"CC[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1[S@@](=O)CCOC
",0.6394,0.818241075718,4.474486497669715
"CC(C)c1nc(C[NH2+]Cc2csc(Br)c2)cs1
",3.3541,0.87716541975,3.796811774148248
"CCc1nnc(-c2cc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)o1
",5.3208,0.470875121318,2.3171861016981623
"O=C(C[C@H]1CCCO1)NCc1ccc(Cn2cnc3ccccc32)cc1
",3.2699,0.730660074148,2.528255037905497
"COc1ccc(OC)c(/C=C/C(=O)N[C@H](C)c2ccccc2Cl)c1
",4.2478,0.7639915902429999,2.422035989719941
"Cc1cn(-c2ccc3nccnc3n2)nc1N
",1.10112,0.680266216142,2.7197036305061757
"FC(F)(F)c1ccccc1N[C@H]1CCO[C@]2(CCSC2)C1
",4.172,0.849834214383,4.012598428655676
"CC1(C)C(C[NH2+]Cc2ccc(OC(F)(F)F)cc2)C1(C)C
",3.3308,0.870700250728,3.3536987253272743
"C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC([NH+](C)C)CC1
",1.0214,0.7993681574410001,3.4455924341863025
"Cc1cc(C)n2c(C[NH+]3CCC(c4ccnn4C)CC3)cnc2n1
",1.04214,0.7935704278229999,4.068781298973295
"C[C@H](c1ccncc1)[C@H]([NH3+])CCc1ccccc1
",2.4284,0.8577270354909999,3.268391897023873
"COc1cc(CSc2nc3nc(C)cc(C)n3n2)c(OC)cc1Br
",3.81314,0.5792423827300001,2.4980325743688923
"O=C(C#Cc1ccccc1)NCc1cccc(OCC(F)(F)F)c1
",3.2956,0.857102899041,2.3008210392841377
"C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)Cc1csc(-c2ccccc2)n1
",3.1066,0.6164934937250001,2.566308115582021
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CC[C@@H]2CCC[C@@H]2C1
",2.9862,0.830134912201,3.1266992342083237
"Cc1ccc(C)c(-n2ccc3nc4ccn(-c5ccccn5)c(=O)c4cc3c2=O)c1
",3.70164,0.416316234504,2.5104777894465986
"O=C(/C=N/O)Nc1cccc(C(=O)[O-])c1
",-0.5514,0.410007638007,2.8190299293104832
"C[C@@H](NC(=O)N1CCC[C@@H]2CCC[C@@H]21)c1nc(C2CCCC2)no1
",3.7623,0.8876607392470001,3.4768125722023626
"CC(=O)N1CC[N+](=CCC(=O)Nc2ccc(-c3nnn(C)n3)cc2)CC1
",0.1511,0.807382311554,3.1037101547443267
"CCc1ccc([C@@H](C)[NH2+][C@@H]2CSCC(C)(C)C2)cc1
",3.4051,0.874863363565,4.3109790988257615
"C[NH2+][C@H](Cc1nccs1)c1cccc(C)c1
",1.92852,0.863859545989,3.699192683391437
"CC[NH2+][C@H](c1ccc(C)c(F)c1)c1ccc(Cl)c(OC)c1
",3.46882,0.879518420209,3.383689662173809
"O=C(CSc1ncnc2sccc12)c1c[nH]c(C(=O)N2CCCC2)c1
",3.2304,0.415921496377,2.60130392321563
"C[C@H](C(=O)NCc1ccc(CN2CCCC2=O)cc1)n1cccn1
",1.8829,0.8867690054359999,2.6484241692237593
"COc1ccc2c(ccc[n+]2CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
",2.99122,0.4300610685270001,2.3949464546902157
"COc1ccc([C@H](C)NC(=O)c2cc(C)n(C3CC3)c2C)c(OC)c1
",3.94804,0.8352652529260001,2.5810751215756387
"Cc1ccc(C(=O)CN2C(=O)[C@H](C)N(c3ccccc3)C2=O)s1
",3.09652,0.631965655201,2.7234659208162704
"Nc1nc(N2CCN3C(=O)NC[C@@H]3C2)n[nH]1
",-1.3993,0.5744100171600001,3.4991398405820715
"COc1ccc(CC[C@H](C)[NH2+][C@@H](C)c2ccc(F)cn2)cc1
",2.875,0.847364014437,3.610175367443759
"Cc1cnn(C[C@@H]2CCCCN2C(=O)c2cc(CC(C)C)n[nH]2)c1
",2.80802,0.911117651019,3.2132976396152597
"CCn1c(-c2ccc(OC)cc2)nn(CN2C[C@H](C)O[C@@H](C)C2)c1=S
",3.1762900000000003,0.753636993284,3.16559341304123
"C[C@H](NC(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1ccccc1C(F)(F)F
",4.4803,0.672802339778,2.470011914283321
"Cc1cccc2c1[nH]c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12
",4.19872,0.495476507333,2.3064430279251984
"CC[C@H](CCc1ccccn1)[C@@H](C)O
",2.4212,0.778701422352,3.0158567608661078
"Cc1ccnc(Nc2nc(CC(=O)NCCc3ccccc3)cs2)c1
",3.4915199999999995,0.667759398046,2.108530688231438
"COc1cc(OC)c(NC(=O)N[C@@H]2CCc3c(F)cccc32)cc1F
",3.791,0.857100742469,2.677936065337759
"CCOc1cc2c(cc1CNC(=O)Cc1c(C)nc3nc(N)nn3c1C)O[C@H](C)C2
",1.90434,0.641231368472,3.1817688618993074
"CC(C)Oc1ccc(C[NH2+][C@@H](C)c2ccc([S@](C)=O)cc2)cc1F
",3.1749,0.821435051074,3.912765030804656
"Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NCc2ccc(F)cc2)on1
",1.74182,0.871632820335,2.769486799937148
"CCCC1(CCC)C[NH+]([C@@H](C)[C@@H]2CCC[NH2+]C2)C1
",0.8334,0.7118544611300001,5.574057163296063
"CNC(=O)Cc1ccc(NC(=O)c2cncc(Br)c2)cc1
",2.3849,0.8918040513109999,1.9294151980071383
"Cc1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c2c(C)nn(-c3ccccc3)c2n1
",1.68704,0.564113387042,2.4698019289383755
"COc1cc(C)ccc1NC(=O)c1n[nH]c([O-])n1
",0.44762,0.8362113106029999,2.7536935798380693
"Cc1cnc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)cn1
",2.63592,0.90638218282,3.1771172529753056
"Cc1ccc(CCNC(=O)C[NH+]2CCNC(=O)C2)s1
",-1.27008,0.6656140764440001,4.210957142649004
"COc1ccc2nc(C(=O)N3CCN(C)c4ccc(F)cc43)ccc2c1
",3.4791,0.6935613432340001,2.3072849988191706
"C[NH+](C)[C@H](CNS(=O)(=O)c1ccc2c(c1)CCC2)c1ccco1
",0.9324,0.837751036029,3.5971039089819503
"COC(=O)c1cccc(CNC2(C(N)=O)CCCC2)c1
",1.3609,0.8042373754019999,2.2252638723145144
"C=CCSc1nnc2c(n1)O[C@H](c1cccnc1)N(C(C)=O)c1ccccc1-2
",3.6558,0.482640682235,3.2735824104538165
"CN[C@@]1(C#N)CCC[C@H]1CCOc1cccc(C)c1C
",3.35422,0.876931918513,3.5483526425856966
"CCO[C@@H]1C[C@@H]1/C([O-])=C(/C#N)C(=O)NC
",-0.70462,0.393105866276,4.363246009954219
"O=S(=O)(c1ccc(Cl)cc1)c1cnc2cc3c(cc2c1N1CCOCC1)OCCO3
",3.3288,0.599167258658,2.5004904783615327
"CC[C@@H](NC(=O)c1ccc2c(c1)OCCO2)c1c(C)nn(C)c1C
",2.6892400000000003,0.932489406803,2.8008295603284346
"CCc1nn(C)c2c1[nH]c(=S)n2Cc1ccc(F)cc1F
",3.3212900000000003,0.740378655256,2.8355648405913207
"C[C@H](Nc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-])c1ccccc1
",4.1943,0.480591349212,2.6492512105795565
"COC(=O)CSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2
",2.5168,0.5947976377359999,3.7801507035831694
"NC(=O)CCn1ccc(NC(=O)C2CCC2)n1
",0.4971,0.795223866533,2.1928750924788543
"Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1F
",4.71372,0.462699574358,2.3223865155898067
"CC[C@H]1CCCC[C@@H]1NC(=O)CCNC1=NS(=O)(=O)c2ccccc21
",2.2002,0.841869004059,3.2186674480203354
"CCN(CCNC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2)c1ccccc1
",2.6454,0.6872771061730001,3.0511036975986787
"C=CCN(C(=O)[C@@H]([NH3+])c1c(C)n[nH]c1C)C1CCCC1
",1.26674,0.804338814301,3.771038726450656
"Cc1ccccc1OCC(=O)N(CCC(F)(F)F)C1CCC1
",3.70732,0.7783831006309999,2.203733357186758
"C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1c(F)cccc1F
",1.55228,0.82404312493,3.0181717971559685
"CC(=O)N1CCCc2ccc(NC(=O)COc3ccccc3)cc21
",3.0032,0.930552976187,1.8935525364314911
"CC(C)Oc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
",3.86,0.461701147925,2.1790721504368875
"Nc1c(Nc2cccnc2)ncnc1Nc1ccc2c(c1)OCCO2
",2.7122,0.664279300198,2.3355782632036703
"CC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1
",2.3047,0.917820513308,1.878431734551505
"Cc1ccc(C)c2c(C)c(C(=O)NCc3ccccc3-n3ccnc3C)oc12
",4.78218,0.5351716060639999,2.4894634356071617
"C[C@@H](Sc1nc2ccccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",3.9491,0.447720659353,2.7147975978305414
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CCSc1ccccc1Cl
",4.4453,0.604315760267,2.646809266775218
"CC(=O)N1CCC2(CC1)C[C@H](C(=O)[O-])[NH+](Cc1[nH]cc[nH+]1)C2
",-2.6354,0.6733678778159999,6.110345435881728
"COc1ccccc1[C@H](CNC(=O)[C@H]1C[C@H]1C)[NH+]1CCCC1
",1.1872,0.839054529068,4.3770446355019015
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)Nc1cccc([S@](C)=O)c1
",4.0082,0.838039460513,3.5785571582351405
"CCOC(=O)[C@H](C)Sc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12
",3.38552,0.364819683947,2.7425261537914274
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)CCc2ccc(Cl)s2)C1
",2.1536,0.8264004240180001,4.531612995647679
"Cc1c(Cl)ccc2c(=O)c3c([nH]c12)CC[NH2+]C3
",1.10942,0.7315633700509999,3.6846896587636335
"C[C@@H](O)CC[NH+](C)Cc1cn(-c2ccccc2)nc1-c1cccnc1
",1.7199,0.695552559357,3.8109383580961746
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)NCc2ncoc2C)C1
",2.20942,0.835899384674,3.3500117169543278
"Cc1ccc2c(CCNC(=O)[C@H](C)N3C(=O)CCC3=O)c[nH]c2c1
",1.67252,0.826414679491,2.7953200310517405
"C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccccc1Cl
",4.6381,0.8243830307610001,2.5392486253862394
"O=C(c1ccccc1)N1CCCN(C(=O)c2ccc(Oc3nccs3)cc2)CC1
",3.9237,0.635565099403,2.119359763150184
"CC[C@H]([NH2+][C@H](C[C@@H]1CCOC1)c1ccccc1)c1ccccc1
",3.869,0.7986808626540001,3.88539523607952
"C[C@@H](NC(=O)c1c[nH]c2cccc(F)c12)C(=O)NCc1ccccc1
",2.7417,0.665116001201,2.4848294966951343
"CCOC(=O)c1cc(CC)sc1NC(=O)c1nc(C)n[nH]1
",2.16602,0.827745455523,2.762753169503787
"CC(C)OCCS(=O)(=O)NCc1ccco1
",1.124,0.793869793861,2.3785750487749056
"C[C@H](NC(=O)c1ccccc1)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.298,0.6752840204289999,2.5017589039025143
"CN1CCN(Cc2ccc(N)c(F)c2)C(=O)C1=O
",0.2085,0.618226465122,2.283594389885165
"[NH3+]Cc1ccc(C(=O)N2CCN(CCO)CC2)o1
",-1.2284,0.743225094684,2.7525068287068475
"Oc1ccc(-c2c(-c3ccccc3)ncn2Cc2cccnc2-n2cncn2)cc1
",3.9467,0.471545787239,2.48599641821788
"C[NH2+]CC(=O)N1CCC2(CC1)CN(C[C@H](C)c1ccccc1)C(=O)O2
",0.7967,0.871440865699,4.083446543779173
"C[NH+]1CCC(NCCc2ccc([N+](=O)[O-])cc2)CC1
",0.404,0.610733128175,3.3047797127552863
"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1COCCO1
",0.825,0.648443142542,3.0603043836592203
"CCCc1nnc(N2CCC3(CC2)OCCC[C@H]3OC)o1
",2.1865,0.850896796207,4.024049005650458
"CC(C)=CC(=O)N(Cc1cccnc1)Cc1ccco1
",3.1696,0.772771272896,2.328411341950142
"O[C@@H](CC[C@@H]1CCCO1)Cc1ccc2ccccc2n1
",3.0974,0.8969356345899999,2.9142829042731595
"COc1cccc(CN2C(=O)c3cc(-c4cccs4)nn3C[C@@]2(C)C(=O)NC2CCCCC2)c1
",4.4838,0.542014000737,3.1186701915998327
"CCc1nn(C)cc1NC(=O)NNc1ccc(F)cc1
",2.2702,0.752250040739,2.4526671690178112
"CNC(=O)c1ccc(CNC(=O)N[C@@H](C)CO)cc1
",0.2262,0.6289632043,2.297529529236776
"COc1ccc(C(=O)N2c3cc(CNC(=O)COc4ccccc4)ccc3C[C@@H]2C)cc1
",3.9818,0.594238913702,2.538908458800245
"[NH3+][C@@H](Cc1ccc(Br)cc1)[C@H]1CCOC2(CCOCC2)C1
",2.5779,0.903846763107,4.317968050345462
"CCCN1C(=O)C2(OCCCO2)c2cccc(C)c21
",2.34132,0.820829665048,3.08808021957208
"CC(C)N1CCO[C@H]([C@H](O)c2cc(F)ccc2F)C1
",2.1074,0.917250755494,3.2348248228404994
"c1ccc(-c2nnc(CN[C@H]3CC4(CCC4)Oc4ccccc43)s2)cc1
",4.7412,0.6949774624869999,3.3392765903433372
"O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",2.6818,0.5406217543140001,2.3570887489133465
"C[C@H]([NH2+]C1CC1)[C@H](C)C(=O)[O-]
",-1.5133,0.570893851514,5.516219875799179
"c1ccc2c(c1)[nH]c1c(NC[C@@H]3CCCO3)ncnc12
",2.702,0.7628980005670001,2.7762842509261816
"C[C@H](O)C[C@H](C)CNC(=O)c1cccc(F)c1Cl
",2.6159,0.8637858454899999,2.9684948556037547
"CCc1noc(CC)c1CC(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",1.766,0.792647501057,3.8246071678462212
"COc1ccc(/C=C/C(=O)Oc2ccc(F)cc2)cc1
",3.4531,0.475241169247,1.7103603298043932
"CCCOc1ccccc1NC(=O)C(=O)N1CCC(OC)CC1
",2.0513,0.847137553327,2.1137792996010525
"Nc1ccc(SCC(=O)N2CC[NH2+]CC2)cc1Cl
",0.4199,0.638652415773,3.449571082100512
"CCOCCn1/c(=N/C(=O)c2ccno2)sc2cc(OCC)ccc21
",2.8671,0.60014692206,2.6618473900227957
"O=C(Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)c1ccccc1F
",4.7226,0.365329075722,2.358812874079046
"Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
",5.20484,0.375546936734,2.5239768966188207
"COc1ccc(Cl)cc1NC(=O)NCCOc1cc(N2CCOCC2)ncn1
",2.1757,0.680722516724,2.3140468609019784
"Cc1nc2ccccc2n1CC[NH+]1CCC[C@H]([C@@H](C)O)C1
",1.02042,0.894245399117,4.415118223809348
"COc1cc(OC)c(NC(=O)C(=O)NC(C)C)cc1F
",1.306,0.826445221038,2.0283320508341074
"C=CCCCN(C)C(=O)[C@H]1CCO[C@H]1C
",1.836,0.516168589172,3.6242030737440865
"C[N+]1(C[C@@H]2CO[C@@H]([C@H]3CC=CCC3)O2)CCCC1
",2.3246,0.567513899147,4.374645660718877
"COc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1OC
",3.7035,0.603697897161,2.35282322680866
"Cn1c(=O)c2c(nc3n(C[C@@H](O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O
",2.8878,0.489935708932,4.523760678173943
"C[C@@H](NS(=O)(=O)c1cccc(-n2cnnn2)c1)C(N)=O
",-1.1856,0.7513666479559999,2.7915844607163898
"CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COC)c1
",3.5861,0.682535687598,3.267756500901723
"CCCCN(C)C(=O)C(=O)Nc1cc(Cl)ccc1Cl
",3.1904,0.85569173803,2.065680617732662
"O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)NC1CC1
",1.9943,0.483050774213,1.943287774638181
"COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCOCC1
",3.5849,0.537722242037,2.08158080248314
"CC(=O)CCc1ccc(OC(=O)[C@H]2CCN(c3ccc(C)cc3)C2=O)cc1
",3.4751199999999995,0.436886318722,2.6585308546197286
"O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@@H]1CCC[NH+]1Cc1ccccc1
",0.201,0.769306275855,4.673391005785161
"CC[C@H](C#N)NC(=O)[C@H]1COc2ccc(F)cc2C1
",1.79518,0.909423149292,3.1731936126138613
"C[C@H]([NH3+])Cc1ccc(OCCc2ccncc2)cn1
",1.271,0.858276785849,3.1470745319263926
"Cn1c(=O)oc2cc([C@H](Br)C3C(C)(C)C3(C)C)ccc21
",4.2497,0.7365498339550001,3.265102298263459
"C=CCCC(=O)N1CCOC[C@@H]1C1CC1
",1.59,0.663849979136,3.0854010248881103
"CC(C)(C)OC(=O)c1cccc(C(=O)N2CCO[C@@H](c3nccs3)C2)c1
",3.3121,0.757553497752,2.90387207566226
"CC(C)(F)C(=O)OC1CCCCCC1
",3.0005,0.502705687758,2.3044700593763494
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4ccccc4s3)c2)cc1
",4.65782,0.467062623115,1.9160719650800768
"C[C@@H](NC(=O)Cc1csc(N2CCCC2=O)n1)c1ccccc1
",2.6898,0.91329563172,2.590742144592493
"O=[N+]([O-])c1cccc(-n2cc(-c3ccc(Br)cc3)cn2)c1
",4.21,0.50720794777,2.048231312739862
"C[C@H]1C[C@@H](C)C[NH+](CCCCNC(=O)Nc2ccc3c(c2)COC3)C1
",2.1793,0.69390225445,4.394222762630744
"O=C(CCOC[C@@H]1CCCO1)N1CCCc2cc(Cl)ccc21
",3.2049,0.769299602359,2.736762245413809
"CC[C@@H](C)NC(=O)NCc1cc(C)n(-c2ccccc2OC)c1C
",3.70044,0.825257896346,2.58854146931497
"COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2sccc2C)ccc1O
",5.14444,0.481288335529,2.8092550327670924
"Cc1ccc(Cn2nc(C)c(CN3CCC[C@@H](c4nncn4C)C3)c2Cl)cc1
",3.70974,0.638579943521,2.9662456155820216
"CC(C)N(CC(F)(F)F)C(=O)Cl
",2.6179,0.497609991769,2.7583351953600914
"Cc1c(C(=O)NCc2ccc(-n3cccn3)cc2)c(-c2ccccc2)nn1-c1ccccc1
",4.963419999999998,0.394097002551,2.209844058879483
"Cc1ccc(CNC(=O)[C@H]2CSCN2C(=O)CC(C)(C)C)cc1
",2.94892,0.912320898278,2.7378494372997846
"C[C@@H](C#N)Oc1ccc(/C=C(/C#N)c2nc(-c3ccncc3)cs2)cc1
",4.56016,0.596921884328,3.0641774834599436
"CC(C)Oc1cccc([C@@H](O)[C@H]2CN3CCC[C@@H]3CO2)c1
",2.3704,0.925226729022,3.4838028391939626
"O=C(/N=c1\cc([O-])n(-c2ccccc2)[nH]1)[C@@H](c1ccccc1)n1cccc1
",2.3974,0.608884651782,3.65315697822963
"CC(=O)N[C@@H](CC(=O)NCC(=O)Nc1cccnc1)c1ccc(Cl)cc1
",2.0572,0.6932464369570001,2.4877951525853383
"O=C(OCCOc1ccc(Cl)cc1)c1ccc(O)cc1O
",2.987,0.649150094439,1.843425889011048
"Cc1nc2ccccc2n1CC1CCN(C(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1
",3.81182,0.644532961036,3.1694753456391562
"C[C@H](Sc1nnc2[nH]c3ccccc3n12)C(=O)N1CCC(Cc2ccccc2)CC1
",4.1725,0.473926986702,2.9449947610002063
"CC(C)(C=O)C[NH+]1CCCCC1
",0.2803,0.617920821196,4.787566736233011
"CC(C)CN1C(=O)c2ccccc2N[C@@H]1c1cnc(-c2cccnc2)s1
",4.4276,0.712111680614,3.1596660988445584
"Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N(CCO)CCO
",1.27712,0.834070696483,2.3319323281399034
"Nc1cc(Cl)c(S(=O)(=O)NCCCO)c(Cl)c1
",1.2363,0.569812463271,2.3624296587636344
"CC[C@H](Nc1ccc(C)cc1C)C(=O)N/N=C\c1cccc(OC)c1O
",3.3584400000000003,0.515379523227,2.752609483459942
"Cc1cccc(-c2nc(CC(=O)Nc3nonc3C)cs2)c1
",2.99114,0.7922324559,2.3790090714724705
"CCCNC(=O)c1ccc(NC(=O)NC[C@H](C)N2CCOCC2)cc1
",1.6686,0.7056898246,2.4603978607254704
"COc1ccc(Cl)cc1NC(=O)N1CCC(Cn2cc[nH+]c2C)CC1
",3.21672,0.892272409083,3.0148206836305964
"O=C(CN1CCOCC1)N[C@@H](CO)c1cc(F)c(F)c(F)c1
",0.5857,0.794918806549,2.7358806525701773
"Cc1ccc(-n2[nH]c(C(=O)NCCc3nc(C(C)C)no3)cc2=O)cc1
",1.95292,0.7068494430329999,2.6274271712339465
"CCSc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)s1
",4.1632,0.237959516521,2.528904481960785
"Cc1ccsc1Cn1c(N)cc(=O)[nH]c1=O
",0.5370199999999999,0.8150929467579999,2.6916586152084707
"COc1ccc(NC(=O)NCc2cc(Br)c3c(c2)OCO3)c(C)c1
",3.81652,0.803529808725,2.1519178718633216
"Cc1cccc(NC(=O)C(=O)N[C@H]2CC[C@@H](C)C[C@@H]2C)c1C
",3.18284,0.812391305712,3.043011037487012
"Cc1cc(C)cc(N2C[C@H](C(N)=O)CC2=O)c1
",1.14164,0.84131702303,2.5066211577766393
"CN(C(=O)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1
",4.3546,0.729719378771,1.7205093231434925
"C[C@H]([NH3+])C1CC[NH+]([C@@H]2CCOC3(CCSCC3)C2)CC1
",0.3565,0.7902131550229999,6.1306180571958455
"CCn1c(C)nc([N+](=O)[O-])c1Sc1cccc(C(F)(F)F)c1
",4.289619999999998,0.593810375377,2.684227398907748
"CC(C)(C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cscn1
",2.5329,0.843633556343,2.6511650367922712
"Cn1ncc2c1CCC[C@@H]2NC(=O)NCC(=O)Nc1ccc(F)cc1
",1.8745,0.795459678922,2.7025807426322963
"CCn1nc(C(=O)NCCCO[C@H]2CCCc3ccccc32)ccc1=O
",2.4773,0.773970253295,2.818877175767636
"Cc1sc2nc(CN(C)CCC(=O)OC(C)(C)C)[nH]c(=O)c2c1C
",2.76504,0.8337788221160001,2.5266796789900194
"C[C@H]1OCC[C@H]1C(=O)N1CCC(=Cc2cc(Cl)ccc2Cl)CC1
",4.4242,0.752935853486,3.4468652972602305
"C[NH+](C)[C@H](CN/C=C1/C(=O)NC(=O)c2ccccc21)c1cccc(F)c1
",0.912,0.5608857169829999,3.615289357011049
"Cc1cc(C)nc(/N=C(\N)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
",1.58614,0.6556619787899999,2.5514460801812167
"NC(=O)c1n[nH]c2ccc(NC(=O)C3(Cc4ccccc4)CC3)cc12
",2.6232,0.6662042343819999,2.3755028071408884
"Cc1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)[nH]n1
",1.97322,0.657294378322,2.757140543509092
"O=C([O-])c1ccc[nH+]c1NC[C@H](c1ccccc1)N1CCOCC1
",0.3496,0.846764613171,3.813179171612674
"CC(C)Oc1ncnc(NC[C@H]2CCS(=O)(=O)C2)c1N
",0.6926,0.8379170161310001,3.1773685166604477
"CCC(=O)N(C)C[C@H]1C=c2ccccc2=[NH+]C1=O
",-1.8079,0.724604562359,4.252434496911273
"CC(C)(c1ccccc1)c1ccc(O[C@H]2CC[NH2+]C2)cc1
",2.727,0.911993229349,3.415264724138414
"COc1ccc(CCC(=O)N[C@H](C(N)=O)c2ccccc2)cc1F
",2.1097,0.8188672640889999,2.3547726142894003
"Cc1ccc(N[C@@H]2CS[C@H](C)C2)cc1Br
",4.06342,0.8471338611820001,3.5107295813827903
"C[C@H]1CCC[C@@H](CNc2ccn(CC(F)(F)F)n2)C1
",3.6836,0.883168200564,3.3370641496240205
"CN(C)C(=O)Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
",3.6931,0.729259353848,2.0130879094220813
"C[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(Cc2ccc(Cl)cc2)CC1
",2.0183,0.877340785693,3.5019603937041266
"C[C@@H](CCc1ccccc1F)C(=O)N1CCS[C@@H](C)[C@@H]1C
",3.7468,0.819640563576,3.5284020169127963
"CCOC[C@H]1CCN(C(=O)Cn2cc(C)c3ccccc32)C1
",2.83472,0.8448348543199999,2.664556098435787
"Cc1cc(Br)ccc1SCC(=O)O[C@@H](C#N)C1CC1
",3.695,0.5891031014270001,3.1539194700651785
"CC(C)[NH+](CC(=O)Nc1cccc2ccccc12)C1CCOCC1
",2.2506,0.8864845811450001,3.5168910588558653
"C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
",2.7460000000000004,0.8178676592199999,3.0348962198522296
"CSc1nnc(-c2ccccc2[N+](=O)[O-])o1
",2.3667,0.463053274872,2.2845238599637163
"Clc1ccc(-c2nc(-c3ccncc3)no2)cc1Cl
",4.1054,0.6861826659899999,1.9982780344336089
"Cc1ccc(N2C(=O)S[C@H](Nc3cccc(F)c3)C2=O)cc1C
",4.08054,0.88692189037,2.7578303438931933
"Cc1n[nH]c(SCC(=O)NC[C@H](C)[NH+](C)C2CC2)n1
",-0.61298,0.608411906559,4.6741671305328065
"COc1ccccc1[C@@H]1CN2C(=O)CN(N)C(=O)[C@]2(C)c2[nH]c3ccccc3c21
",2.0817,0.5199132545049999,3.5168754017897266
"Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)cn1
",1.2341,0.768849476526,2.145490390153789
"O=c1ccc([N+](=O)[O-])cn1CC[NH+]1CCSC2(CCCCC2)C1
",1.0911,0.667769946605,4.815287872854507
"Cc1cn2c([nH+]1)[C@H](CNCc1cnc(N3CCCC3)nc1)CCC2
",1.66802,0.91483744786,3.877993296361165
"O=C(OCCc1ccccc1)[C@@H](O)c1ccccc1
",2.5059,0.834987383168,2.138734671786533
"Cc1cc(F)cc(Nc2c(N)ccc(F)c2F)c1
",3.73812,0.775928047948,2.2438559283467026
"Cc1ccccc1C(=O)N[C@@H](C(=O)N[C@@H](C)C(C)C)C1CCN(C(=O)c2ccccc2F)CC1
",3.94562,0.6253847204990001,3.024371733164154
"CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)cc1
",2.8278,0.7451564785379999,2.084919378982189
"N#Cc1cccnc1NCC(=O)Nc1ccc(Br)cc1
",2.76638,0.897920797701,2.0186340140149195
"C[C@H]1[C@H](C)S(=O)(=O)CCN1C[C@H](O)c1cccc(Cl)c1
",1.8808,0.93037251776,3.753242450050667
"Cc1c(C(=O)NCC(C)(C)[NH+](C)C)oc2c(Cl)cccc12
",2.04752,0.912017751667,3.2568188951574437
"O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1F)c1cccnc1
",1.2037,0.660947714543,2.0359523609698584
"C#CCN(CC#C)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O
",2.2379,0.862365931625,3.4620047383204904
"CC(C)CC[C@H]1CCC[C@@H]1NC(=O)c1cn(CC(N)=O)nn1
",1.0981,0.797212438381,3.2936756115148653
"Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
",5.06692,0.565140421856,1.8908074896427325
"CCOC(=O)N1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
",3.8374,0.586961307601,2.2113415999567203
"CN(Cc1ccccc1Br)C(=O)CCNC(=O)c1ccco1
",2.8206,0.850731179678,2.0714920916780706
"CCCC(=O)N[C@H]1CCC[NH+](C2CCCC2)C1
",0.8926,0.761934151752,4.493312337983008
"Cc1nc(CSCc2nnnn2C2CC2)no1
",1.1328200000000002,0.7984986465100001,2.852462814179645
"Cc1cc(N)c([N+](=O)[O-])cc1S(N)(=O)=O
",0.13282,0.435377004971,2.3765910135407595
"CCOC(=O)C1=C(Cn2ncc(Cl)c(Cl)c2=O)NC(=O)N[C@H]1c1ccc(C)o1
",2.32282,0.709149864141,3.277325400796808
"C[NH2+][C@@H]1[C@H](SC[C@@H](C)CO)CCC1(C)C
",1.0984,0.754423388015,5.1080634914118646
"C[C@H](NCC(C)(C)C[NH+](C)C)c1cc(F)cc(F)c1
",1.7861,0.8119771009800001,3.878436937520799
"CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)c2ccccc2S1
",4.618,0.8542412667579999,2.7211351515855005
"Cc1cnn([C@H](C)[C@@H](C)[NH2+]Cc2csc(-c3ncccn3)n2)c1
",1.81812,0.753666208699,4.2523440277605
"O=C(C[NH+]1CCC[C@H]1Cc1cccc2ccccc12)NC1CC1
",1.7082,0.872860646801,3.9404367111964667
"C[C@H]1C[NH+](Cc2cnnn2C)[C@@H]1c1ccccc1
",0.591,0.872339054216,4.690666538244833
"O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1
",4.8409,0.521858335565,2.8048470864192985
"CC[C@@H](C)NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O
",3.6426,0.73467751551,2.5426731623120364
"COc1ccccc1N1C(=[NH2+])NC[C@@]1(C)c1ccncc1
",0.5303,0.879419176618,3.5959382298130667
"CCc1nncn1CCNC(=O)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1
",1.3713,0.817887658045,3.446448498342969
"CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO)O[C@@H]2n1cnc2c(O)ncnc21
",-0.0583,0.81719487614,4.008502916540351
"Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
",3.81472,0.861516026943,2.479169921332512
"O=C(Nc1cccc(-c2nc(-c3ccc(N4CCCC4=O)cc3)cs2)c1)C1CC1
",4.9524,0.627615701925,2.1557374489937526
"C[C@H]([NH2+][C@H]1CCCS[C@H]1C)c1cccnc1
",1.9901,0.8755408174250001,4.635453948290729
"CCCNC(=O)[C@@H](C)n1c(=O)n(-c2ccc(C(C)=O)cc2)c(=O)c2ccccc21
",2.4422,0.6513465787380001,2.631812223209817
"C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1F)N1C(=O)c2ccccc2C1=O
",2.3571,0.513536117508,2.487923676309346
"CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1
",3.6763,0.7974689673559999,2.1555272407690644
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)[C@@H]1C[C@@H]1c1ccccc1F
",2.8589,0.925317134189,3.9259605723581545
"COc1ccc(-c2ncc(C(=O)N[C@H](C)CS(C)(=O)=O)s2)cc1
",1.9816,0.8617995842039999,2.7043527340030824
"CSCC[C@H](NC(=O)C[NH3+])C(=O)[O-]
",-2.7839,0.514997132034,4.333262730430446
"C[S@@](=O)c1ccc(NC(=O)N(CCO)CCCO)cc1F
",0.7717,0.704118872642,3.046819565845455
"O=C(CCl)/[NH+]=C1\C=CC2=NC([O-])=NC2=C1
",-2.102,0.433488971283,5.2355023495731485
"CC(=O)NCCCN(C)C(=O)N[C@H](C)c1ccc(Cl)s1
",2.6301,0.789738729304,2.8056368150287447
"C[C@@H](CNC(=O)C1=Cc2ccccc2OC1)c1ccsc1
",3.4438,0.919117700924,2.9407343332178577
"Cc1ccc(O[C@@H](C)CNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)cc1
",2.49312,0.8505988059749999,3.3114495125836223
"[NH3+][C@@H]1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(Cl)s2)C1
",1.4962,0.8952259845939999,4.187125777338685
"C[NH2+][C@@H](C)c1cnc(CCC(F)(F)F)nc1C
",1.5341200000000002,0.88598657108,4.074631191221453
"Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2CO)cc1
",-0.02688,0.722464442925,4.134966122572081
"Cc1cc(C(=O)Nc2ccccc2OCC(F)(F)F)c(C)n1C1CC1
",4.63324,0.81456097896,2.1987249918327514
"CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(C)cc1
",4.62106,0.605926477266,2.029775556979722
"Nc1cc(F)ccc1SC[C@@H]1COc2ccccc21
",3.6762,0.6667352909200001,2.883398448010309
"CCOC(=O)N1CCC(OC(=O)CCc2ccccc2)CC1
",2.7833,0.780287308607,1.919169511032912
"CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)c1
",3.895,0.752789105835,3.237355326742822
"CC[C@@H]([NH2+]C1C[C@H](C)O[C@H](C)C1)c1ccc(F)cc1
",2.7962,0.8851573623200001,4.424642534433897
"O=C([C@@H]1CCOC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[NH+](CC1CCCCC1)CC2
",0.9912,0.7796896486499999,4.534733671080405
"C[NH2+]Cc1sc(N(C)[C@@H](C)Cc2cccs2)nc1C1CC1
",2.8426,0.8440318437800001,4.023999624858698
"O=C(Nc1cc(F)ccc1F)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
",3.1773,0.7700137524439999,3.203005045316932
"CCN(CC)C(=O)c1c(C)nc(N)nc1-c1ccccc1Cl
",3.16962,0.926095413331,2.274807972571372
"CC(=O)Nc1c(C#N)sc2nc3c(cc12)CCC3
",2.61508,0.8510254119380001,2.8458869192045846
"[O-][n+]1c2c([n+]([O-])c3ccccc31)[C@H](O)CC[C@H]2O
",-0.0328,0.520081449993,4.343809778680678
"CCCN(Cc1ccccc1O)C(=O)N[C@H](c1nccs1)C1CC1
",3.9216,0.772429600405,2.982964834185396
"O=C(CSc1ccccc1Cl)Nc1ccccc1Br
",4.8333,0.759996661291,1.7525745845501568
"Cc1ccc(C)c(CC(=O)Oc2ccc(S(=O)(=O)N(C)C)cc2)c1
",2.70184,0.61338960485,1.981676590972267
"C[C@@H](C[NH3+])CSCc1cc(Cl)ccn1
",1.8462,0.8460339392849999,3.7823848400434494
"C[C@@H](C(=O)[O-])[C@H]1CCOC2(CCCCC2)C1
",1.5019,0.722190695512,4.426299437417993
"Fc1ccc(-c2nnc(Br)s2)cc1
",3.1067,0.775890562915,2.129200664769741
"CC1(C)C([C@H]([NH3+])Cc2ccc(F)c(F)c2)C1(C)C
",2.8,0.8533908680050001,3.4742392326972267
"COc1ccc(C[NH+]2CCCN(c3nc(C)ns3)CC2)c2ccccc12
",2.30352,0.7676154561540001,3.879930536091521
"CC[C@@H](C)n1c([S-])nnc1COc1ccccc1Cl
",3.3873,0.777549609837,3.2866840899155747
"C[NH2+]C[C@H]1CCCO[C@@H]1c1cncn1C(C)C
",1.1249,0.8651857617730001,4.5488027422216275
"COC(=O)c1ccc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc1
",4.7999800000000015,0.471047743124,2.2119635850977577
"CC[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2
",3.87328,0.8244280358789999,2.718069576127476
"C=C(C)CN(CC)C(=O)[C@H](C)Sc1ccc(Cl)nn1
",3.0352,0.591524410376,3.1633990732674047
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)C1=O
",2.4372,0.53214908166,3.2850486894902953
"C[C@H](Sc1ccccc1)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",4.1839,0.604928049688,2.5822265478986757
"Cc1ccc([C@H](C)NS(=O)(=O)CCC2CC2)cc1
",2.77552,0.85614505677,2.5023599411812896
"CCCCNC(=O)[C@@H]1CCCN(C(=O)Nc2cc(CCC)nn2C)C1
",2.5328,0.741307180738,2.8389094719311654
"CCOc1ccc(C(=O)N[C@H](CO)c2ccccc2F)cc1[N+](=O)[O-]
",2.596,0.589855116423,2.537128220139479
"C[C@H](/C=N\NC(=O)N/N=C/[C@H](C)c1ccccc1)c1ccccc1
",3.8646,0.5955408856669999,3.2455746081837984
"C[C@H](CCCO)NC(=O)NC[C@@H](O)c1c(Cl)cccc1Cl
",2.487,0.617316170849,3.0533418759549398
"Cc1cccc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c1O
",3.34302,0.679926276065,2.1197980824614824
"O=C(CSc1nncs1)Nc1cccc(-c2noc([O-])n2)c1
",1.3925,0.7030347147980001,2.838978886032912
"C#CCCNC(=O)Nc1ccccc1C
",2.1398200000000003,0.573979398284,1.933385866056664
"Cc1cc(C(=O)CSc2nnc(NC3CC3)s2)c(C)n1[C@H]1CCS(=O)(=O)C1
",2.86534,0.5332181223929999,3.188743494295842
"COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccno3)sc2c1
",1.0842,0.732063374805,3.3308527134922805
"C[NH2+]Cc1ccc(OCc2ccccc2[N+](=O)[O-])cn1
",1.262,0.642232753887,2.9140963621930567
"C[C@H](NC(=O)c1cccc(C(N)=O)c1)C(c1ccccc1)c1ccccc1
",3.7359,0.68430669646,2.376667194595541
"O=C(Nc1ccc(Oc2cccnc2)nc1)C(=O)NC1CC=CC1
",2.0422,0.666070975427,2.54960093585815
"CCCS(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21
",1.3696,0.764605145536,3.1937532895755565
"Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)c1
",3.66712,0.633390312439,2.2573024763875638
"CCn1cc(C(=O)c2cc(Cl)ccc2O)cc1-c1nc2ccccc2c(=O)[nH]1
",4.0015,0.494653677429,2.59683597698983
"Cc1c(C)c2ccc3c(c2oc1=O)C[NH+](Cc1ccccn1)CO3
",1.73984,0.735580241288,3.9781826976518513
"Cc1cccc(C)c1NC(=O)CNC(=O)C[NH+](C)Cc1ccccc1Cl
",1.7264400000000002,0.696092845544,3.2940614065368665
"OC[C@@H]1CCC[NH+](C2C3CC4CC(C3)CC2C4)C1
",1.0983,0.763458493239,5.7880442520283735
"O=C([O-])c1ccc(NC(=O)[C@@H]2COCCO2)cc1O
",-0.8904,0.769800638028,3.2016190681448924
"CN(CCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1)S(C)(=O)=O
",1.5101,0.8458841441089999,2.664237972811474
"CCC[C@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@@H]1[NH3+]
",-0.301,0.6988526262199999,3.7114850679702887
"Cc1csc(N2CCN(C(=O)Cc3c(C)nn(-c4ccc(Cl)cc4)c3C)CC2)n1
",3.79876,0.613407724961,2.354956103509968
"COc1cccc(F)c1[C@H](C)NC(=O)N1CCc2ccc(F)cc21
",3.8067,0.900242785713,2.712305105678608
"CN(CC1CC[NH+](C)CC1)C(=O)c1csc(C#CCN)c1
",0.055,0.797286995372,4.06623579774638
"CCOC(=O)[C@@H]1CCCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
",3.4736,0.560544407816,2.7931729283679108
"O=C(N[C@H]1CCc2cc(Cl)ccc21)c1cnn2cc(Br)cnc12
",3.5625,0.7089108242829999,2.9237945921449398
"Cc1cnc([C@H](C)NC(=O)Nc2ccccc2CC(F)(F)F)s1
",4.439019999999998,0.825119329809,2.991282404332754
"COc1ccc([C@@H](NCc2cccnc2-n2cncn2)C2CC2)cc1
",2.9118,0.712964620471,2.809263474640785
"Clc1cc(Cl)cc(SC[C@@H]2CCC[NH2+]2)c1
",2.8113,0.824099451258,4.271688425859232
"C#CCNC(=O)N(C)Cc1cccc(C#N)c1
",1.3328799999999998,0.800711090471,2.3932966964068405
"Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccccc2)cc1
",4.06772,0.617291377858,2.313594258857094
"O=C(Nc1ccccc1OCC(F)(F)C(F)F)c1ccccc1O
",3.9237,0.755571359465,2.1495202165774323
"CCCc1nn(C)c2c1nc(CCl)n2C[C@@H](C)[NH+](C)C
",0.9941,0.81972043926,4.431523994515924
"CO[C@H](C)c1noc(Cn2cc(N)cn2)n1
",0.604,0.8309373508969999,3.3467807770369213
"CCc1nc2c(s1)[C@H](N(C)C(=O)c1cnn(C(C)C)c1C)CCC2
",3.94092,0.813804681714,3.5174589518324537
"COc1ccc([C@@](O)(C(=O)NNc2ccc(C)cc2)c2cccs2)cc1
",3.44432,0.570786801338,2.748932768283227
"COC(=O)c1nn(C[C@H](O)c2cccc(F)c2)c2c1CCCC2
",2.4212,0.8794647995,2.819857518449405
"Cn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1C1CC1
",1.8721,0.78073854411,2.3707149209028278
"O=C(Nc1cccnc1)c1ccc(F)c(C(F)(F)F)c1
",3.4918,0.838512805605,1.9095202709159125
"CSc1cccc(N2Cc3ccccc3O[C@@H](C)C2=O)c1
",3.7226,0.7690803370110001,2.763521306736143
"CO[C@@H](CNC(=O)c1ncoc1C(C)C)c1cccc(Cl)c1
",3.5689,0.861224602896,3.1015530359245265
"CC(C)(C)Oc1ccc(NCc2nnc(C(C)(C)C)o2)cc1
",4.1565,0.8832458972730001,2.3844395110329124
"N[C@H]1N/C(=N\c2ccccc2)NC(CSc2nnc(-c3ccncc3)o2)=[NH+]1
",-0.1744,0.462945257971,3.9874084558343035
"O=C(c1ccc([C@@H]2CCCN2C(=O)c2ccno2)s1)N1CCCOCC1
",2.5759,0.822209231598,3.1159507790065013
"N#CC1(NC(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)CCCCC1
",3.04598,0.877967518818,2.597895412000817
"CCCNC(=O)C[S@@](=O)Cc1ccc(I)cc1
",2.0661,0.788457740035,2.82880271331638
"c1ccc([C@H](C[NH+]2CCCC2)NCc2ccc3c(c2)CCO3)cc1
",2.1311,0.8547274158499999,3.7099570287555306
"N#CCCCC[NH+]1CCC[C@@H]1C(=O)Nc1nccs1
",0.82278,0.7696895931190001,4.675748303206288
"Cc1cccc([C@H](O)C[NH2+]C2CCC3(CC2)C(=O)Nc2ccccc23)c1
",2.42452,0.791943347518,4.164124246686994
"CC(C)c1noc(C[NH+]2CCN(c3ncccn3)CC2)n1
",-0.1119,0.872686821687,3.7636128512014
"Cn1cccc1[C@H]1CCCCN1C(=O)CCCS(C)(=O)=O
",1.9035,0.839245125908,2.845809556073013
"[N-]=[N+]=Nc1c(F)cccc1F
",2.9066,0.336979006246,2.8308587978356896
"C[C@@H]1CN(c2nc3ccccc3cc2CO)C[C@@H](C)S1
",3.0573,0.910490818283,3.246244010428378
"Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)NC[C@@H]1CCCO1
",3.18092,0.8651391686669999,2.8167482470760237
"O=C(c1n[nH]c([O-])n1)N1CCC[C@H]1c1ccccc1Cl
",1.509,0.917321946278,3.3220528744079614
"CC(=O)Nc1ccc(NC(=O)CCCC[C@H]2CCSS2)cc1
",4.2976,0.551113248079,2.7122879665676543
"[NH3+]CC1([C@@H](O)c2cccs2)CCCCCC1
",2.364,0.783547970927,3.7441204425887613
"CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc(Cl)cc1Cl)CC2
",4.1783,0.7620672789599999,2.3601506433098134
"CSc1cccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)c1
",4.29972,0.485478512428,2.332431335617507
"Cc1ocnc1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.22158000000000005,0.7905688268909999,4.521256076918845
"CCOC(=O)CN(Cc1[nH+]c(C)ccc1[O-])C1CCCCC1
",1.58052,0.755173353105,3.654493828650777
"O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1ncnc1N2
",2.0057,0.840190334383,3.3166301718055005
"CC(C)C[C@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-]
",-0.4829,0.7214778450830001,4.414477098627007
"Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1F
",3.7983,0.752360565487,3.5703403711792028
"CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1
",2.6845,0.8860388512340001,2.1103636286105303
"COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1CCCC1=O
",2.8136,0.841743145281,2.557252144433169
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(Cl)c2ncccc12
",4.7909,0.6670037782980001,2.9063506155820225
"COc1ccc(F)c(-c2nc(CN(C)Cc3nc(-c4ccccc4)no3)c(C)o2)c1
",4.47972,0.426731319823,2.3946514924877427
"COc1cc(F)c([C@H](C)NC(=O)c2ccccc2C(C)=O)cc1OC
",3.5365,0.7944870901919999,2.4396468410326535
"C[C@H](c1ccccn1)[C@@H]([NH3+])CCc1ccco1
",2.0214,0.859744873986,3.657236356821314
"CC(C)c1cc(C(=O)[O-])nn1-c1ccc(Cl)cc1Cl
",2.6660000000000004,0.871623355822,2.8447575408095847
"Cc1nc(C(F)(F)F)nc(Nc2ccc(Br)cc2)c1C#N
",4.1816,0.8416890442980001,2.45839422771962
"O=C(c1cncnc1)c1cccc(C(F)(F)F)c1
",2.7264,0.767823617711,2.120328964453454
"COC(=O)c1ccc(S(=O)(=O)/N=c2/[nH]c(C(C)C)cs2)cc1
",2.2758,0.866561835758,2.8477710494944493
"CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)C1
",2.8026,0.616247396942,2.966361674376607
"Cc1nsc(N)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
",1.31662,0.704549946333,2.720438123430087
"Cc1n[nH]c(N/N=C\c2ccccc2)nc1=O
",0.91932,0.614264067316,2.3176113228138693
"Cc1onc(-c2cccc(F)c2)c1C(=O)Nc1ccc2c(c1)OCCO2
",3.81262,0.7503659553290001,2.173580874079045
"O=C(NC1CCCCCC1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
",2.9739,0.797053184975,3.1442220347592484
"COC(CNc1ccc(Br)c([N+](=O)[O-])c1)OC
",2.3881,0.4963180588790001,2.440879625318816
"CCc1c(C(=O)CN(C)[C@@H]2CCc3ccccc32)[nH]c(C)c1C(C)=O
",3.89012,0.786553011762,3.030645276995667
"CN1C(=O)[C@]2(CC[NH2+][C@H]2c2ccc(O)cc2)c2ccccc21
",1.3148,0.8427046257780001,4.337431681893779
"Cc1nnc2ccc(N[C@H](C)C(=O)N3CCOCC3)nn12
",0.09192,0.885546189163,2.9735536144284502
"CC(=O)c1cccc(NC(=O)c2coc(C)n2)c1
",2.43792,0.8412846095250001,2.0261640413765303
"C[C@@H](Sc1ncc2ccccn12)C(=O)N(Cc1ccccc1)Cc1ccccc1
",5.0439,0.390396955171,2.6874356847482765
"C[NH+]1CCC[C@H](C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1
",-0.7195,0.528476846871,3.8923265572903993
"O=C(NCc1ccccn1)NC[C@H]1CCC[NH+](Cc2cccs2)C1
",1.4374,0.749473467826,4.060966892323418
"Cc1nn(C)c(C)c1-c1ccnc(NCCOCc2ccc(Cl)cc2)n1
",3.77604,0.621128794912,2.353620965555136
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
",0.8908,0.6979579565449999,4.675539329613788
"Cn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1
",2.3196,0.206622440682,2.7255753356175063
"Cc1nc2cc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)ccc2n1-c1ccccc1
",4.83122,0.41687302867,2.2732383189870116
"CC(=O)N1CCN(Cc2cccc(NC(=O)C(C)C)n2)CC1
",1.3402,0.921490421796,2.1012812386495567
"COC(=O)c1n[nH]c2ccc(NC(=O)N(C)[C@H](C)c3ccco3)cc12
",3.1674,0.699326965352,2.9408013400630337
"COc1ccccc1OC(=O)COc1ccccc1C
",2.98802,0.613490163424,1.6206591152294934
"O=C(NCc1ccc(F)cc1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1
",5.4269,0.548599432522,3.1251747948365605
"CC(=O)N(Cc1ccccc1)[C@H](C(N)=O)C(C)C
",1.545,0.8667800679790001,2.561383881526659
"O=C(Nc1ccnn1C1CCCCC1)NC1CC[NH+](C[C@H]2CCOC2)CC1
",1.5936,0.737277848958,4.029381340449688
"C[C@@H]1C[C@@H](NCC(=O)N2CCc3sccc3C2)c2ccccc2S1
",3.848,0.875915039187,3.4255103654699903
"C[C@H]1CCCC[C@H]1CNC(=O)c1ccc(N2CCC(O)CC2)cc1
",3.2038,0.877825705776,2.8058709292540343
"COc1ccc([C@@H]([NH2+]Cc2ccccc2OC)c2ccccc2)cc1
",3.5568,0.69974523002,2.9922299656839897
"C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+](C)CCC2CCN(c3cc[nH+]cc3)CC2)C1
",1.5149,0.8104495359749999,5.0678000920490485
"Cc1cc(C)cc(NC(=O)C(=O)NC[C@](O)(c2cccs2)C2CC2)c1
",2.7174400000000003,0.7158635461839999,3.1277529693033594
"CCCN(Cc1ccccc1OC)C(=O)[C@H]1CC(=O)c2ccccc21
",3.804,0.7807090398000001,2.646460915980075
"O[C@@H]1CCC[C@@H]1C[NH2+]Cc1ccc(C2CC2)cc1
",1.7884,0.822157897787,3.8713120153670686
"Cc1c(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)c(=O)n(-c2ccccc2)n1C
",3.37792,0.510528932138,2.603251765499939
"C[C@H](CNC(=O)CN(C)c1ncnc2[nH]cnc12)C[NH+]1CCCCC1
",-0.3898,0.658673573671,4.414969691711384
"CCOc1ccccc1/C=N/NC(=O)C(=O)N[C@@H](C)c1ccccc1
",2.4128,0.481829214259,2.430891901895567
"COC(=O)c1c(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)sc(C)c1C
",2.50084,0.8162421320700001,2.934312349054043
"N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)sc2c1CCCC2
",5.23228,0.602080565147,2.4913291677933795
"C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1-c1ccccc1
",4.5639,0.6568560228379999,2.4055085517921544
"COC[C@H](C)[C@@H]1CCc2ccccc2[C@@H]1O
",2.5649,0.8461510119560001,3.32727461718705
"Cc1ccc(F)cc1NC(=O)CSCCC(=O)[O-]
",0.94582,0.792702683599,2.4608534165727622
"O=C(Oc1cc([N+](=O)[O-])ccc1Cl)Oc1cc([N+](=O)[O-])ccc1Cl
",4.3876,0.322789153292,2.3026112655284803
"COc1ccc([C@H](Cl)[C@@H]2CCO[C@@H]2C)c(C)c1
",3.70852,0.744516875633,3.6177244421735457
"CCN(CC)C(=O)OCC1CC[NH2+]CC1
",0.4382,0.754936237815,3.787484767155565
"O=C1NCCN1[C@@H]1CCCN(c2nc3ccccc3o2)C1
",1.8218,0.920783774702,2.917455624354009
"CN(C)C(=O)Sc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1
",2.6133,0.49103315463,2.66329958860193
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCC[C@H](C)C1
",3.0509,0.910445787035,2.4721687420422445
"C[C@@H]1CN(C2=NCCN2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1
",1.8095,0.8151058003839999,3.3258199237395205
"CNc1cc(C2CC2)nc(-c2ncc[nH]2)n1
",1.7858,0.82457231565,2.8464688766861244
"C[C@@H]([NH2+]CC1(CO)CCOCC1)c1cc(F)c(F)c(F)c1
",1.5174,0.817993478741,3.96204589559556
"Cn1ccc(C(=O)N2[C@H]3CC[C@@H]2CC(O)(Cn2ccc4cc[nH+]cc42)C3)n1
",1.3872,0.768943750147,5.387753249264912
"C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H]1C[C@@H]1C
",1.8805,0.783176110431,3.1687148668464964
"Cc1cc(C)c(NC(=O)CNC(=O)NCc2sccc2C)c(C)c1
",3.4196800000000005,0.761101353916,2.231630006787221
"CCc1ccc(CN(C)C(=O)CSc2ncnc3c2cnn3C)cc1
",2.6764,0.500370964728,2.3139225254507494
"COc1cccc([C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)[NH+](C)C)c1
",3.0093,0.710924245556,3.2448472836846296
"COc1ccc(COC(=O)[C@H](OC)c2ccccc2)cc1
",3.1261,0.755226711226,2.1931913067361446
"CC(C)[C@@H](NC(=O)c1ncccc1C(F)(F)F)c1ccccn1
",3.6225,0.910696550465,2.8727527340030843
"CC(C)c1cccc(OCC(=O)NCCc2ccc(F)cc2)c1
",3.6868,0.82290303193,1.7303345658732423
"O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1
",2.7258,0.6693415101300001,3.3633872082759235
"C[C@H]1CCCC[C@@H]1CNc1nc(Cl)ncc1F
",3.5073,0.823319411098,3.2131681268370125
"Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1
",4.73764,0.625206460716,2.087629567704269
"C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21
",3.8678,0.874998063373,3.669168916476899
"C[C@@H](NC[C@@H](O)C(F)(F)F)c1ccccc1
",2.2604,0.8374603485690001,2.783477726069295
"C[NH2+][C@@H](c1ccc(OC)c(OC)c1)[C@@H]1CN(C)CCN1C
",0.1839,0.862622194707,3.801802758266821
"C[C@H](C(=O)N1CCO[C@H](c2ccc(F)cc2)C1)n1ccnc1
",2.1833,0.875683205057,3.1336033362491467
"CCN1C[C@@H](COC(=O)CCc2nc(C)no2)CC1=O
",0.72222,0.726523376926,3.0430641959811275
"Cc1nc(CCC(=O)[O-])cc([C@@H]2CCC[NH+]2C(C)C)n1
",-0.40428,0.824217399641,5.044560609618663
"CC(C)(C)[C@H](NC(=O)c1cscn1)C(N)=O
",0.7729,0.832992485567,3.0247812165973595
"CCOC(=O)C[C@@H](C)N1CCO[C@H](C#N)C1
",0.55248,0.667805065925,3.5744999329322003
"COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2Cl)[C@H]1c1cccs1
",4.9673,0.56363601578,3.0441637485754316
"CCCn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
",4.1842,0.633399310795,2.10058030613661
"Fc1cc(F)cc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)c1
",3.4505,0.539571672224,2.5534019590992902
"C[C@@H]1CCC[C@@H]([C@H]([NH3+])C[NH+](C)C)C1
",-0.4323,0.622108060938,5.4269680896497405
"Cc1cnc(NC(=O)NCC(C)(C)[NH+]2CCCCC2)s1
",1.42042,0.795192494542,3.8268608503364914
"Cc1cccc([C@@H]2N[C@@H](c3cccc(C)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])c1
",4.00584,0.6128278810050001,3.936998198439661
"COc1cc(C[NH+]2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc(OC)c1
",1.7057,0.551581285256,4.06139946434255
"N#Cc1cc(-c2ccccc2)sc1NC(=O)Cn1cc(C2CC2)nn1
",3.3943800000000004,0.7499524956679999,2.5837627746381813
"COc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1S(=O)(=O)NC(C)C
",3.4207,0.7783962449420001,2.7058856481419955
"COc1ccc(OC(F)F)c(N[C@@H](C)C[C@@H]2CCC[NH2+]2)c1
",2.2129,0.8138053051719999,4.125045670643749
"O=C(c1[nH]nc(C2CC2)c1Cl)N1CC[C@H](CSc2ccccc2)C1
",4.1949,0.7799421716570001,3.133533199324092
"CSCc1ccnc(NC[C@@H](O)c2ccco2)c1
",2.6831,0.836264585095,2.985950449573995
"C[C@@H](O)CCN(C)S(=O)(=O)Cc1ccccc1C(F)(F)F
",2.2379,0.8746609268089999,2.901207670372507
"Nc1nc(N2CCC[C@@H]2c2cccc(F)c2)cc(-n2cccn2)n1
",2.7251,0.797844090149,2.9589545562280595
"O=C(Nc1nccs1)c1ccccc1-c1ccccc1
",4.0624,0.7568446058759999,1.704062079615687
"Cc1cccn2c(CN3CCOC(C)(C)C3)cnc12
",2.25352,0.8301482795999999,2.6920668922424653
"O=C(Nc1ccc2c(c1)COC2)C(=O)N1CCc2cc(F)ccc2C1
",2.3793,0.811610389646,2.434735851561257
"Cc1cccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)c1Cl
",5.1718199999999985,0.717671703139,2.594592731096668
"Cc1cccc(OCCN(C)C(=O)NCCC(=O)N(C)C)c1
",1.4935200000000002,0.8381189472220001,2.102684126417527
"Cn1nccc1C[NH2+]Cc1ccc(C(=O)[O-])cn1
",-1.5578,0.732342342397,3.960589181648024
"CSc1ccccc1-c1onc(N)c1-c1ccc(C)cc1
",4.62112,0.684694445598,2.2632620819706317
"Cc1cc(C(=O)NCCc2cccnc2)sc1C#CCN
",1.73422,0.851440309161,2.685394389662939
"CC(C)c1ccc(SCc2nc(CS(C)(=O)=O)no2)cc1
",3.0299,0.751398723273,2.372664044835352
"O=C(Nc1cccc(-c2cnco2)c1)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O
",4.64,0.601305736825,2.8847765771204834
"CC(C)=CC(=O)NCc1ccc(C(=O)N(C)C2CCOCC2)cc1
",2.52,0.8428909905490001,2.3132236191450115
"Cc1cc(C(=O)Nc2nccs2)cs1
",2.76532,0.8470729393790001,2.31571750876906
"Cc1cc(NC(=O)C[S@](=O)Cc2ccc(Cl)cc2)no1
",2.52382,0.919102169639,2.7974630970800263
"CN1CCN(C(=O)CCn2ccccc2=O)C[C@]12CCNC(=O)CC2
",0.0513,0.8626279044230001,3.6866742794238094
"O=C(CS(=O)(=O)c1ccccn1)NC1CCCCC1
",1.3042,0.913125013353,2.206351507627081
"COC(=O)c1ccc(NC(=O)c2nc3ccccc3nc2N2CCOCC2)cc1
",2.5053,0.681133616946,2.1214253610816645
"CC(=O)N1CCC(N(CCN2CCOCC2)C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1
",0.8051,0.666126309327,3.1504486513869288
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",0.84552,0.7738659212019999,2.8678422379102333
"CCc1cnc(CCNC(=O)C[C@H](C)C2CCCCC2)s1
",3.9707,0.7991944870119999,2.9749936144284512
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)COc2ccccc2C=O)C1
",0.0597,0.748878339002,3.8367710943725624
"O=C(NC[C@H](O)c1ccccc1)c1nc[nH]n1
",0.2681,0.722004394684,3.092102148835268
"O=C(NC[C@@H]1COCCO1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F
",2.3405,0.923350435881,3.3747762106705395
"O=C(COc1ccccc1F)Nc1ccc(Cl)c(Cl)c1
",4.15,0.884975044331,1.6129548063804469
"CC(C)[C@H](C#N)OC(=O)c1ccc(N2CCOCC2)c(F)c1
",2.36728,0.799782796658,2.928092506290227
"C[C@@H](O)CCC(=O)NCCC1CC1
",1.0637,0.658633550692,2.5528685352138982
"Cc1cc(C(=O)NN)n(C(F)F)n1
",0.19012,0.406914788,2.881912148198872
"C[C@H]1[C@H](C)S(=O)(=O)CCN1C1CCC(c2ccc(O)cc2)CC1
",2.9258,0.8934340887450001,3.5918845872010583
"CCC1(CNC(=O)[C@@H]2CCCN2C(=O)c2ccc(OC)cc2OC)CCC1
",3.0049,0.7882912618529999,2.767244417372764
"C[NH+](C)CCCNC(=O)C1=CC=CC2=CC=N[C@H]21
",-0.4872,0.656797197966,4.837048813653354
"CC(=O)Nc1cc(N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
",3.5508,0.378235240053,2.3933556396583833
"O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)NC1CCCCC1
",1.6325,0.6409975869969999,4.159434663134847
"CC(C)c1nc(-c2ccc3ccccc3n2)n(-c2ccccn2)n1
",4.0009,0.552931043611,2.3359785182757324
"Cc1cccc(S(=O)(=O)n2cc3c(=O)n(C(C)C)c(=O)n(C(C)C)c3n2)c1
",2.06692,0.682413777972,2.8544336541457143
"COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC
",0.513,0.812319250101,3.155111746808441
"Cc1nnc(NC(=O)C[NH+](C)CC2CC[NH+](CCO)CC2)s1
",-2.41308,0.475095319343,5.233334120413806
"C[C@H](C(=O)N[C@H](C)C1CCCCC1)c1ccsc1
",3.9366,0.847931101587,3.1208901044725335
"CCc1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1O
",2.3076,0.938544054526,2.044234810678981
"C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1[NH2+]CCc1cc2ccccc2[nH]1
",2.5794,0.716814639394,3.8398747032912857
"CCSc1nnc(N)n1[C@H](CC)C(=O)Nc1cccc(Cl)c1
",3.2155,0.7769972032439999,2.8099008291149428
"COc1ccc([C@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C(=O)N2CCCCC2)cc1
",3.87192,0.7495410659489999,2.8199027467865245
"C[C@H]1CCN(C(=O)C(=O)N(C)Cc2ccccc2F)c2ccccc21
",3.3245,0.772890420458,2.8933881532498464
"CCCC(=O)Nc1ccccc1C(=O)c1ccccc1
",3.6562,0.817935232088,1.5429967670513562
"CN(C)C(=O)C1CCN(C(=O)c2ccc(Br)cc2Cl)CC1
",3.0429,0.790246101698,2.02229382286132
"C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nc2sccc2c1=O
",2.72514,0.396260017312,2.5610006433098143
"CS(=O)(=O)N1CCN(C2CC[NH+](Cc3cccc(C#N)c3)CC2)CC1
",-0.31722,0.8245311916240001,3.4886302177584403
"C[NH+](C)Cc1cccc(NC(=O)N2CCC[C@H]2CCc2ccccc2)c1
",2.9602,0.81610753142,3.182840868075328
"COC(=O)c1cncc(C(=O)NC[C@H](O)C2CCCC2)c1
",1.1491,0.804818102202,2.6718804592785155
"C[NH2+][C@@H](Cc1nc(C)c(C)s1)[C@@H]1COCCO1
",0.27964,0.86256664559,4.465036396067782
"Fc1ccc(I)c(I)c1F
",3.174,0.370787101458,2.8276622660837964
"CCN1CC[NH+](CCC(=O)Nc2ccc(N3CCCCC3)cc2C(N)=O)CC1
",0.3248,0.642853223029,3.2601925446626634
"Cc1csc(N2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1
",2.89522,0.7812510651729999,2.2364603240645344
"NC(=O)N1CCC[C@@H](C(=O)NCc2ccnc(OCC(F)F)c2)C1
",1.1324,0.820123836251,2.9334323157819355
"CNc1ncnc(N[C@H]2CCCC[C@@H]2C)c1[N+](=O)[O-]
",2.4171,0.641193078458,3.187039766460013
"C[C@@H]1CC(CCS(=O)(=O)CCO)C[C@@H](C)C1
",1.8559,0.812937881265,3.4981582269637514
"CC(C)[NH2+][C@]1(C(N)=O)CC[C@H](Oc2cccc(CO)c2)C1
",0.3061,0.721152954799,4.069102758266822
"C[C@H](O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)N(C)CCOc2ccc(Cl)cc2)C1
",1.2414,0.769040757101,4.366194319103437
"C[C@H](NC(=O)[C@@H]1C[C@H]1C)c1ccc(-n2cccn2)cc1
",2.7055,0.923093731814,2.9863711130543305
"COc1ccc2[nH]cc([C@@H](C)NC[C@](C)(O)c3ccc(F)cc3F)c2c1
",4.013,0.600290059315,3.2122127652293475
"COc1cc(OC)cc(C(=O)N2CCN(C3=Nc4ccccc4Oc4cc(OC)ccc43)C[C@@H]2C)c1
",4.7429,0.505893549219,3.0297184328098457
"CC[C@@H](C)CN(CC)c1n[nH+]c(C)c(C)c1C(N)=S
",2.01914,0.8145659231260001,4.244565245213107
"CSc1nc2n(n1)[C@@H](c1cccc(F)c1)C(C(=O)Nc1ccccc1)=C(C)N2
",4.0667,0.627918429154,3.0678417694281763
"C=CCN(Cc1cccc(C#N)c1)C(=O)CS[C@H]1CCS(=O)(=O)C1
",1.99318,0.695167353073,3.184225427148183
"COc1ccc(NC(=O)N[C@@H](C)C(C)(C)c2ccccc2)c(OC)c1OC
",4.2002,0.734027105774,2.748379344607692
"C[C@@H](C(=O)N[C@@H]1CCc2ccc(F)cc21)[NH+]1CCCCCC1
",1.7766,0.883104551946,4.149497841743652
"CCN(CCC#N)CC(=O)N[C@H](C)C(=O)N1CCCCC1
",0.7391800000000001,0.7638788889210001,2.742779847850201
"CCCN(CCO)C(=O)Nc1ccc([S@@](C)=O)c(F)c1
",1.7993,0.8475581338,2.9648932252851563
"CCc1ccc([C@H]2CC[NH2+]C[C@@H]2CC)cc1
",2.3259,0.802734799877,3.971627737736092
"Cc1cc(C)c(/C=N/NC(=O)c2ccc(Cl)cc2)c(C)c1
",4.02916,0.650380360405,1.9478903047823015
"C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]
",-0.7219,0.748201449858,4.3836702283399775
"O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1C[C@@H]2C=C[C@H]1C2
",3.8222,0.8313814236579999,4.107956369605528
"O=[N+]([O-])c1ccc(-c2noc(COc3ccc(Cl)cc3)n2)cc1
",3.8772,0.503355293046,1.92565305968712
"CC(=O)Nc1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1C
",2.24562,0.736404212667,2.043229489463661
"C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
",2.9605,0.855026231662,2.372196447564228
"O=C(NC[C@@H]1CCCO1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1
",1.3359,0.734104948302,2.941626539273108
"C[C@H]1C[C@@H](c2ccc(F)cc2)C[NH+]1CC(=O)NNC(=O)c1ccccc1
",1.0476,0.7271224163079999,3.8763543423210898
"CNC(=S)N/N=C/c1cnccn1
",-0.0956,0.403993694489,2.791102951672027
"Cc1ccc(SCC(=O)N/N=C/c2c(Cl)nn(-c3ccccc3)c2C)cc1
",4.38494,0.364273767174,2.3300953924074523
"CCOC(CN1C(=O)C(=O)c2cccc(F)c21)OCC
",1.7541,0.5930411583030001,2.5552973338529767
"N#Cc1csc(C(=O)N2C[C@H]3CC=CC[C@@H]3C2)c1
",2.65798,0.7241274251109999,3.64448272542624
"O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
",5.0691,0.379544871705,2.3382944558363423
"COc1ccc(Cl)cc1-n1cccc1/C=C1\C(=O)N(c2ccc(F)cc2)C(=O)N=C1[O-]
",3.5874,0.567914318453,2.9661519794644664
"CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1
",4.0416,0.513178856183,3.1775118895968286
"C[C@@H](CO)CSCCC[C@@](C)(N)C#N
",1.3691799999999998,0.63735375768,3.7140804934744573
"CC(C)[C@@H](CO)[NH2+][C@H]1CCC[C@H]1[C@@H]1CCCC[NH2+]1
",-0.1487,0.6495707271710001,5.833049911633643
"CCOCc1ccc(NC(=O)N[C@H](C)C2CCOCC2)cc1
",3.1597,0.836628481202,2.5640352193149063
"COC(C)(C)CNC(=O)NC[C@H](C)c1cccs1
",2.5758,0.8325013378630001,3.0666133163775218
"O=C(Nc1cccc2c1CCCC2)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
",2.8833,0.8129593464049999,2.5801040683468965
"CNS(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1F
",1.75102,0.901035845011,2.211031474683182
"CCCc1noc(CS(=O)(=O)CC(=O)Nc2cccc(Cl)c2)n1
",2.229,0.816771422564,2.3504890518199897
"COc1ccc(N/C(C)=C2/C(=O)N(c3nc4ccccc4s3)N=C2C)cc1
",4.4135,0.653707040548,2.3460418459539056
"O=C(Nc1ccc(C(=O)c2cccs2)cc1)c1ccc2c(c1)OCO2
",3.9601,0.6979541411040001,1.9496128800122587
"COc1cccc2c1OC[C@@H](NC(=O)C[C@@H]1C=CCC1)C2
",2.4712,0.864821252449,3.285990830624085
"CC(C)(C)c1nc(C[NH+]2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)no1
",0.5592,0.875256907925,6.000521450230832
"C[C@@H](C(=O)Nc1nc(-c2ccco2)cs1)[NH+]1CCCCCC1
",2.189,0.910454631702,3.946680274259961
"CC[NH+](CC)[C@@H]1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1
",1.0809,0.8364234033619999,3.7133273840190775
"C[C@@H]1OCC[C@H]1C(=O)N(CC(F)(F)F)C1CC[NH2+]CC1
",0.5281,0.841653904102,4.768760329898383
"CC(C)CC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
",2.1562,0.8592263959659999,1.8187964055780568
"CC(C)=CC(=O)NCc1ccc(C(=O)N[C@H](C)C[NH+]2CCC[C@@H](C)C2)cc1
",1.7021,0.643253374244,4.191207795984432
"CC(=O)Nc1ccc(SC[C@H](O)CN2CCOCC2)cc1
",1.4302,0.7864500860510001,2.549981306736143
"CCn1cc(C[NH+](CC)CC2CCN(C3CC[NH+](C)CC3)CC2)c(C)n1
",0.00532,0.7350811693189999,4.87684337119383
"N#Cc1cccc(C(=O)NNC(=O)Cc2csc(-c3ccoc3)n2)c1
",2.27848,0.7017761040620001,2.4611512361766423
"CC(C)CCC(=O)NCc1ccc(N2CCCCC2)cc1
",3.7293,0.840112425255,1.7846028512014005
"Cc1c2c(nc3cc4c(cc13)OCO4)CC[C@@](C#N)(c1ccccc1)C2
",4.2222,0.637701120736,3.221473046212978
"CN1C(=O)c2ccc(C(=O)Nc3cccc(Cl)c3O)cc2C1=O
",2.5237,0.6530727086720001,2.073155157589218
"CC1=[NH+]C(=S)NC(C)(C)C1
",-0.4153,0.484873682765,4.648681792711017
"[NH3+][C@H]1CCN(c2ccccc2F)C1=O
",0.1729,0.699436048203,3.308175372587828
"CCC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@@H](C)[C@@H](C)C1
",3.26072,0.86860248698,4.465555025428782
"[NH3+][C@H]1CCCCC[C@H]1NC(=O)c1ccncc1Cl
",1.408,0.804788732657,3.535954357866199
"Cc1noc(C)c1C(=O)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1
",4.79524,0.732116506866,2.7672425712189193
"CCCc1cc(=O)oc2cc(OCC(=O)Nc3cccc(OC)c3)ccc12
",3.7716,0.6242497686039999,2.0265229648350243
"Cc1ccc(Cl)c(-c2nccn2CCCn2ccnc2)c1F
",3.93782,0.689926474269,2.6290552253186235
"Cc1ccccc1-c1c([O-])[nH]c([C@@H]2CC[C@H](C)C2)nc1=O
",2.7225200000000003,0.916499868314,3.519220116536838
"Cc1cc(C)cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC2=O)c1
",3.27724,0.821926341294,2.937613597632016
"N#Cc1nccn1C[C@H](O)COc1ccccc1N
",0.77688,0.7849547514599999,3.02665457854644
"Cc1cc(C)nc(N[C@@H]2N=NC(COc3cccc4cccnc34)=N2)n1
",3.28044,0.7508062164659999,3.5125137344720887
"CCC[NH2+][C@H](C)c1cccc(N2CC(CC)C2)c1
",2.5672,0.816965759568,3.7680517276805037
"CCCCC(=O)Nc1ccc(CCCC)cc1
",4.1579,0.723368408117,1.4788877356867098
"C[C@H]([NH2+][C@@H](CO)c1ccccc1F)c1ccc(N2CCCCC2)c(F)c1
",3.3131,0.814015277181,3.646306736123318
"CN(C)c1ccc(NC(=O)NNC(=O)c2cc(C(C)(C)C)n[nH]2)cc1
",2.2397,0.642882778722,2.472652819887049
"O=C(NC[C@@H]1CCCO1)NNC(=O)c1cccc(-c2ccoc2)c1
",2.0696,0.752072590136,2.7790316990852015
"C[NH2+]C1CCC(O)(C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.6796,0.777268133713,5.514871384060347
"CCCCN(C(=O)Nc1cccnn1)[C@@H]1CCS(=O)(=O)C1
",1.2977,0.894410612983,3.0555034058234964
"CC(C)c1ccc(CN(C)C(=O)[C@H]2CCS(=O)(=O)C2)cc1
",2.2031,0.859041559188,2.645691630622784
"O=C(Cn1c(=O)sc2ccccc21)Nc1cccc(F)c1
",2.8408,0.8028555832790001,1.9173759281244784
"COc1ccc(OCc2nnc(S[C@@H](C)C#N)n2-c2ccccc2)cc1
",3.859080000000001,0.572486430958,2.5952008680753256
"CSc1nc(C2CC2)nc(C)c1C(=O)N1CCc2cc(F)ccc2C1
",3.72192,0.602774860277,2.5524642032096097
"CC(C)(Br)[C@H](Br)C(=O)[O-]
",0.6733,0.695826517609,4.613484924298762
"N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(C[NH3+])o1
",0.44358,0.811010240707,3.902925819144704
"COc1ccc2nc(C)cc(C(=O)NC(C)(C)c3ncc(C)s3)c2c1
",3.98184,0.74188109918,2.579580333166609
"CC(C)(C)c1ccc(C(=O)Nc2ccccc2N2CCNC(=O)C2)cc1
",3.1726,0.880063461366,2.0553628930463788
"CCCNC(=O)c1cccc2c1N[C@H](c1cccc(OC)c1O)[C@H]1CC=C[C@H]21
",4.3671,0.6474679991669999,3.4240721480398424
"O=C(C[NH+](CCC(F)(F)F)C1CCCC1)Nc1ccccc1
",2.405,0.83052139609,3.7378065769894904
"COc1ccc(C2=NN3[C@H](NN[C@@H]3[C@@H]3C=C(c4ccccc4)N=N3)S2)cc1
",2.9986,0.8467985822669999,4.270593449830585
"Cc1c(NC(=O)N2CC[C@H](C)[C@@H](O)C2)cccc1OCC(F)(F)F
",3.17072,0.8711162915809999,3.1274475590456454
"COc1ccc(N2C[C@H](NC(=O)Nc3ccccc3Cl)CC2=O)cc1
",3.2756,0.86492675775,2.3698732670093268
"O=C1CCCN1CC#CC[NH+]1CCCC1
",-0.7091,0.620863025211,4.434869482440279
"CC(=O)N[C@H](CC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccc(C)cc1
",3.98122,0.725115578936,2.6108671377397297
"COc1cccc2c(C)c(C(=O)N3C[C@@H](C)S[C@H](C)C3)oc12
",3.71582,0.822151519745,3.2796978057141084
"C[C@H](c1cccnc1)N1CC[NH+](Cc2cccc(-c3cnn(C)c3)c2)CC1
",1.9438,0.758210226099,3.8430403277914613
"COC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
",2.58512,0.8350600574179999,2.1285407942406867
"C[C@H](CC(=O)N[C@H]1CCN(CC(F)(F)F)C1)Cc1ccc(Cl)cc1
",3.6615,0.814809866195,2.9861447510843764
"CCN(CC[NH2+]Cc1c(C)nn(C)c1C)c1ccccc1C
",1.93526,0.798269094543,3.218352613176669
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Br)cc2)CC1
",4.37332,0.72407921073,1.780163678299278
"O=C([O-])COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1
",0.0432,0.441244276375,2.3643028298219324
"NC(=O)CC1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
",0.35700000000000004,0.514871840306,3.4865090277662416
"C[C@@H]1c2ccsc2CCN1c1cccc(F)c1/C(N)=N/O
",3.1054,0.38282505205,3.1665425192524417
"CCN(Cc1cccc(NC(=O)COC)c1)C(C)=O
",1.6399,0.856610128903,1.8940456890866475
"C[C@@H](NC(=O)NCCc1cc(F)cc(F)c1)[C@H](O)c1ccc(Cl)cc1
",3.582,0.7114640773800001,2.8802840102700884
"CNC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F
",3.1822,0.832634690908,2.04793979699701
"CC[NH2+][C@H](Cc1nccn1CC)C1CCC(C)CC1
",2.2237,0.8419954004100001,3.9229545785464413
"C[NH+]1CCC[C@@H]2CN(S(=O)(=O)N3CCC(C(C)(C)C)CC3)CC[C@@H]21
",0.9883,0.8114322855320001,4.557988596178387
"C[C@@H](C[C@@H]1CCC[NH2+]1)Nc1cnc2ccccc2c1
",2.1511,0.882920190894,4.057416834674819
"[NH3+][C@H]1CCC[C@@H](Oc2ccc(Cc3ccccc3)cc2)C1
",3.2093,0.904351813166,3.146289179076268
"CC[C@@H]1C[NH2+][C@@H](c2ccccc2)CN1Cc1sccc1C
",2.95542,0.911519418644,4.021074058871248
"CN(Cc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Cl)s1
",3.8236,0.755137035878,2.223704126417525
"NC1=C(N)C(=O)c2ccccc2C1=O
",0.1946,0.623552858575,2.3693866585666328
"CN1C[C@H](COC(=O)c2ccc3c(c2)CCO3)CC1=O
",1.2566,0.7883579256640001,2.838737084934277
"COc1cccc(CNC(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)c1
",4.57762,0.5519343389019999,1.7441044025221508
"COc1ccc2nc(C(=O)Nc3ccc(C)c(C(=O)N(C)C)c3)ccc2c1
",3.50592,0.75254358993,2.0216539618380214
"COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1F
",4.6629,0.584496678212,3.2874547546153505
"Cc1nc(NC(=O)Cc2csc(NC(=O)c3ccco3)n2)sc1C(=O)N(C)C
",2.63632,0.632099613134,2.472435947029526
"Cc1c(C(=O)NC[C@@H]2C[C@H](C)[NH+](Cc3ccccc3)C2)cnn1C(C)C
",1.99572,0.8369634627629999,4.258175568077931
"CCSc1nnc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)s1
",3.3443,0.6355422780860001,2.4291985123326825
"Oc1ccc(C[NH+]2CCC[C@@H]3CCC[C@@H]32)c(O)c1
",1.4452,0.748952713398,4.681112692090988
"CS[C@H](C)CNC1CC[NH+](C2CCCC2)CC1
",1.3174,0.7814415322849999,4.761569652759915
"CC(C)N1CCN(C(=O)C(=O)Nc2cccc(COCC3CC3)c2)CC1
",2.1043,0.793615895596,2.2420659488946413
"Cc1ccc([C@@H](C)NC(=O)c2cnn(-c3ccncc3)c2C)s1
",3.43664,0.782137298541,2.7828158616446714
"O=C1C(=O)N(C[C@H]2CC2(Cl)Cl)C(=O)N1Cc1ccccc1
",2.1712,0.485338991444,2.899523209570152
"CCNC(=O)CCCC(=O)NC[C@H]1C[C@]12CCc1ccccc12
",2.3131,0.812448334148,3.6180575881903465
"Cc1ccc(NC(=O)CN2C(=O)/C(=N\[N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
",3.75544,0.547259006339,2.7639363307579203
"O=C([O-])[C@@H]1CCCN(C(=O)CCCc2ccc(Br)s2)C1
",1.8218,0.811425683662,3.1490243608162904
"Cn1cc(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)nn1
",2.024,0.716641967717,2.473595643309814
"Cc1nc([C@H](C)Nc2ccc(NC(=O)C3CC3)cc2)cs1
",3.97312,0.847757555136,2.5165172259017243
"c1ncc(CN2CCC(OC3CCCC3)CC2)s1
",3.0667,0.827326660848,2.564143631120121
"CCCNc1cc[nH+]c(COc2cccc(Cl)c2)c1
",3.555,0.8553012014010001,3.139953838629413
"CCS(=O)(=O)CCn1ncc(C[NH2+]C)c1C(F)F
",-0.0514,0.78478201767,3.8528625413765294
"CN1C(=O)[C@H]2[C@H](OC(=O)C[C@H]2[C@@H]2C=NN=C2c2cccc(O)c2)c2ccccc21
",2.6939,0.79623029165,4.2325320081551565
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)[C@H](O)c1ccccc1
",-0.2931,0.839424193532,3.705285558736016
"CCCS(=O)(=O)/N=C(\[O-])Cc1ccc(F)cc1F
",1.0059,0.603308259548,3.1005029259919135
"Cc1csc([C@@H](C#N)C(=O)C2CCC(C)CC2)n1
",3.4541,0.820077552842,3.11981634306512
"C#CCOc1cc(F)ccc1NCc1ccc(C(=O)OC)o1
",2.8294,0.6520903315869999,2.402779188452266
"COc1ccccc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C
",4.20134,0.737524699416,2.0147881246221857
"Cc1nnc(NC(=O)NCc2ccccc2)s1
",2.1682200000000003,0.8772419775460001,1.8046141485595533
"COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1ccc(Cl)c(OC)c1
",3.5525,0.720556911899,2.4337696917113845
"CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2cccs2)s1
",3.962,0.604599602756,2.304632005407411
"CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C
",3.09412,0.485618055371,2.5659759032350973
"COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc2ccccc2n1C
",3.3387800000000003,0.674457046137,2.2285022545364264
"O=C(NC[C@@H](O)COc1ccc(F)cc1)c1cc(F)ccc1O
",1.8401,0.7629136588969999,2.3590589496624226
"CN(CCCNC(=O)N1CCC(C(N)=O)CC1)c1ccccc1F
",1.5589,0.781039920265,2.1948534698912816
"Cc1ccc(-c2n[nH]c(SCc3cc(=O)oc4cc(C)ccc34)n2)cc1
",4.48724,0.408649196127,2.4185470279252
"C[C@@]1(CN2C[C@H](C(=O)[O-])CCC2=O)CCCO1
",-0.456,0.695080538487,4.144852803596423
"CN(C)C(=O)Nc1cccc(C(=O)N2CCSC3(CCCCC3)C2)c1
",3.672,0.8506712386040001,3.1298554988619824
"CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
",2.5393,0.864622543707,2.9318799807466167
"CC[NH2+][C@H](C)c1cnc([C@H]2C[NH+]3CCN2CC3)nc1C
",-1.31548,0.7585499901039999,6.3124969218215945
"Cc1ccc(NC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1
",1.81092,0.667670134687,2.3064646768797967
"c1ccc(-n2cc(CNc3ncnc4c3oc3ccccc34)nn2)cc1
",3.5688,0.524535522018,2.403518838576087
"O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(SC(F)F)cc1
",3.3894,0.8257408488660001,2.9389223386803494
"COc1ccc(C(=O)Nc2nc(CC(=O)N(C)Cc3ccccc3)cs2)cc1
",3.6051,0.64668475225,1.9475148523549703
"CCN(Cc1ccccc1Cl)C(=O)Nc1nnc(C2CC2)s1
",4.1229,0.859001245862,2.274646434109833
"CNC(=O)NNC(=O)c1cnc(C)c(Cl)c1Br
",1.37972,0.690676767,2.7784881203020952
"CCC1(CC)CCN(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)C1
",0.9027,0.788955949719,4.26121319703125
"Cc1ccc2nc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)cc(=O)n2c1
",3.4689400000000004,0.339189295608,2.4295272462691706
"c1ccc(Cc2cccnc2)nc1
",2.0674,0.692137147941,1.8025438920206616
"O=C(N/C(=C\c1cccc(F)c1)C(=O)N1CCOCC1)c1ccccc1Br
",3.2179,0.7424466249160001,2.2764550327670925
"C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O
",3.3755,0.302085528593,2.636948386521043
"CCc1ccsc1C(=O)N(CCOC)Cc1cccnc1
",2.9943,0.7814138240530001,2.324762081970631
"COc1ccc(-c2cc3nc(CCNC(=O)c4ccccc4F)nn3cn2)cc1
",2.9115,0.541958237697,2.330207229213533
"COc1ccc2c(c1)C=C(C[NH+]1CCC(O)(c3cnc(OC)nc3OC)CC1)CO2
",0.8447,0.735930895219,3.903478147228352
"O=C(c1cccc(OC(F)F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
",4.9175,0.609954239017,2.636763943999984
"CC(C)(C)CNC(=O)NCC(=O)NCc1ccccc1
",1.6481,0.772029673254,1.8729563548319952
"O=C(NCc1ccc([N+]2=CCCC2)cc1)c1cn(-c2ccc(F)cc2)nn1
",2.845,0.703291395713,2.860826253950972
"COC(=O)[C@]1(F)CCN(c2cc[nH+]c3ccc(Cl)cc23)C1
",2.3987,0.800439767009,4.24342361442845
"COc1cccc(CN2CC(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)c1
",4.4168,0.425927652727,3.376398362620505
"O=C(CBr)c1c(F)ccc([N+](=O)[O-])c1F
",2.4506,0.369414751498,2.6365224679163437
"CC[C@H](C)[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)[O-]
",2.2251,0.913802416927,3.4308091529578837
"CCn1cc(-c2c(-c3ccccc3)ncn2CCSc2nnnn2C)cn1
",2.7493,0.456362887564,2.694144851808812
"CN(C)S(=O)(=O)c1ccc(N[C@@H]2CCC[C@@H]([NH3+])C2)cc1
",0.9019,0.8800031522570001,3.4485648054228584
"Cc1ccc(O[C@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)c(C)c1
",3.66504,0.7274829492020001,3.0172027169679065
"Cc1cccc2c1=[NH+][C@@H](CCn1c[nH+]c(-c3ccccc3)c1[C@H]1CCOC1)[NH+]=2
",-1.38808,0.599722993349,5.146702590585903
"CCCCCCO[C@H]1CCC[C@]([NH3+])(C(N)=O)C1
",0.9919,0.663205830346,3.9026747348566513
"Cc1ccc(CCC(=O)NC[C@H](C2CC2)[NH+](C)C)c(C)c1
",1.27534,0.787732425959,3.516306205521569
"Cc1ccc(Sc2ccc3nn(CC(=O)Nc4ccc5c(c4)OCO5)c(=O)n3n2)cc1
",2.71802,0.5120299660859999,2.55954216514086
"CCN1CCO[C@H]([C@@H](CCC(F)(F)F)[NH2+]C)C1
",0.6114,0.794237689839,4.380421095064436
"CN(C)C(=O)CCNC(=O)N1CCc2cc(F)ccc2C1
",1.3717,0.924763061449,2.1787773074348227
"O=C(NC1CCCCCCC1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
",4.89099,0.581338331194,2.1567478885541917
"Cc1ccc([C@H](C)N2C(=O)CNC(=O)[C@@H]2C)cc1F
",1.5420200000000002,0.888771108787,3.1971281468920143
"C[C@@H](Cc1cccs1)N(C)Cc1cnc(-c2ccccn2)s1
",4.3296,0.645767796782,2.9900668127214995
"C/C(=C/C[N+](C)(C)C)C[N+](C)(C)C
",1.3451,0.464118798135,3.74129888462421
"Cc1c(N2C(=O)/C(=C\c3cccc(OCCC(=O)[O-])c3)SC2=S)c(=O)n(-c2ccccc2)n1C
",2.40902,0.367672677024,2.899393076228685
"CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cc1cn(C)c3ccccc13)CC2
",3.2921,0.6795431403409999,2.5460482235850144
"Cc1cn2c(CN3CCS[C@H](C)[C@@H]3C)c(C)nc2s1
",3.3384400000000003,0.831917145639,3.8893532642829465
"CC[C@]1(c2ccccc2)C[NH+]=C(N)N1C
",-0.3674,0.7154718022059999,3.968630695217781
"CC(C)N1CC[NH+](CCC(C)(C)C)CC1
",1.0315,0.745877169658,4.193213503419302
"CC(C)[C@H]1c2ccccc2C(=O)[C@@H]1C
",3.2586,0.649970655386,3.1279521205671363
"C[C@@H]1C[C@H]1NC(=O)c1cc(F)c(F)cc1Cl
",2.7564,0.793553591645,2.76507131155358
"CCN(CC)C(=O)CCC(=O)N1CCCN(C(N)=O)CC1
",0.248,0.8079696066769999,2.1727893694200238
"Cc1ccc(C[C@H]([NH3+])[C@H]2CN3CCC[C@@H]3CO2)cc1C
",1.31964,0.91369420781,3.9496045283232717
"C[C@H]1C[C@H]1C(=O)NCc1nccn1Cc1ccccc1
",2.2036,0.906837192998,2.7211565610356665
"C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(Br)cc1
",4.1491,0.625592094965,2.44001346688262
"O=C1c2ccccc2C(=O)N1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
",3.1943,0.348710981185,2.4812048193190126
"[NH3+]Cc1nnc(SCc2nccs2)n1C1CC1
",1.1037,0.835250730573,3.264580867554841
"O=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCN(C(=O)c2ccsc2)CC1
",5.1661,0.490753672862,2.3293907966162024
"Cc1ccc(NC(=O)[C@@H](C)N2CCN(c3nc(C)cs3)CC2)c(Cl)c1
",3.5625400000000003,0.861869927896,2.586608812590507
"Cc1ccccc1OCC(=O)N1N=C(C(C)C)C[C@@]1(O)C(F)(F)F
",2.86902,0.906575228374,3.1084240960632243
"COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCc1ccco1
",4.8111,0.427464094618,2.7649460062011246
"CCCN1C(=O)CCc2cc(NC(=O)c3cccc4cc[nH]c34)ccc21
",4.1094,0.717679606646,2.3134676433098136
"CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S/C1=N\c1ccccc1F
",2.8882,0.7199441090109999,2.971844934648084
"CN(C[C@H]1CCC[NH+]1C)C(=O)C1(C[NH3+])CCCC1
",-1.0758,0.694245959927,5.332259009449909
"COc1cc(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)c(OC)cc1Cl
",3.867,0.887627828961,2.8137874021832125
"CC[C@@H](NC(=O)COc1cc(Cl)cc(Cl)c1)c1nc(C)n[nH]1
",3.06622,0.834809136354,3.111140929997667
"Cc1nc(C)c(C(=O)N2C[C@H](C)CC[C@@H]2C)o1
",2.5520400000000003,0.750975305894,3.3417940047634334
"Cc1cc([C@@H](C)[NH2+][C@H](C)CCCO)c(C)o1
",1.6818400000000002,0.781410904328,4.338291321775914
"Cc1cc(NC(=O)C(=O)N[C@H](c2nccs2)C2CC2)ccc1F
",2.79662,0.840085327679,2.891246690047037
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)c1ccc(Cl)s1
",3.353,0.8456355562260001,3.424706260944625
"Fc1ccc(C[NH2+]Cc2ccc(OC(F)F)c(Br)c2)cc1
",3.4532,0.82030654843,3.0280394483330824
"[NH3+][C@H]1CCCCC[C@@H]1C(=O)N1CCCCC1
",1.1897,0.6777867863160001,3.4409738915822454
"Cc1cc(C)cc(N2CCN(C(=O)CCn3nnnc3CN3CCOCC3)CC2=O)c1
",0.38764,0.672194984461,2.6103334356680854
"CCOC(=O)CCc1ccc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)cc1
",3.3244,0.7965917707600001,2.8562785367017436
"O=C(Cc1noc(CCn2ccccc2=O)n1)NC1CCCCC1
",1.4654,0.8745489406020001,2.4255156611328768
"C[C@H](C(=O)NOCC(N)=O)c1ccccc1C(F)(F)F
",1.342,0.8117455557269999,3.0192121899682713
"CCOCCCNC(=O)N1CCS(=O)(=O)[C@H](C)[C@H]1C
",0.63,0.768012871398,3.6747200020956337
"Clc1snnc1C[NH+](Cc1ccccc1)C1CC1
",1.939,0.912455245388,4.101132993952694
"Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1
",3.53282,0.875111375787,1.8635468725186008
"COc1cc(C)ccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
",2.67572,0.5193234027520001,2.026292176819986
"CCCS(=O)(=O)NC1CCN(C(=O)Nc2nc(C)cs2)CC1
",1.77722,0.856134219289,2.409022222256114
"CC(=O)N1CCc2cc(NC(=O)c3c(C)noc3C(C)C)ccc21
",3.26772,0.9230144380700002,2.370618118675333
"Cc1nc(C)n(C[C@H](C)C(=O)Nc2ncc(Cc3ccccc3F)s2)n1
",3.3561400000000003,0.7055873550030001,3.0002887247665813
"Cn1cnnc1CSCCOc1ccccc1C(F)(F)F
",3.1461,0.757012234711,2.526172694747684
"COCc1nc2ccccc2n1CCOc1cccc(C)c1C
",3.87854,0.670618985565,2.0078824303164904
"COc1cccc2c1CC[C@H]2[NH2+]CC1(SC)CCOCC1
",2.1581,0.908232628583,4.1474901970261815
"CN(Cc1ccc(O)cc1)C(=O)N[C@H](c1cc(F)ccc1F)C1CC1
",3.9631,0.831217629188,2.749058654922088
"Cc1cccc(NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)c1C
",3.99834,0.884141488941,2.426447187126572
"COc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(N)=O)cc1OC
",2.1774,0.873066007572,3.781871979039776
"O=C(COc1ccc(C[NH+]2CCCn3cncc3C2)cc1)N1CCCCC1
",1.2632,0.873539745943,3.787203455834303
"Cc1ccc(CNC(=O)N[C@H](C)C(=O)N2CCCC[C@@H]2C)c(N(C)C)c1
",2.64972,0.845362951845,3.047165527959573
"CC(C)CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",3.2309,0.774584377918,2.3956928498969106
"C[C@@H](CNC(=O)CS(=O)(=O)C1CCCC1)C[NH+]1CCCC1
",-0.2252,0.704578850189,4.379453862146834
"O=C(/C=C/c1ccc(Cl)cc1)N1CCC[C@H]1c1nnc2ccccn12
",3.7596,0.6544966122479999,2.784740608465865
"COc1cccc(CS[C@H](C)C(=O)Nc2ccccc2F)c1
",4.0947,0.8385507764569999,2.2515313908852708
"Cc1ccc(-c2nc(C[NH+]3CCC[C@@H]3Cn3cncn3)no2)cc1
",0.88402,0.765379085891,4.281787694056895
"CCc1cccc(C)c1NC(=O)C[S@@](=O)Cc1cc(C)ccc1OC
",3.76184,0.7947352464309999,2.7321844074304504
"C[C@@H]([NH2+][C@H]1CSCCC1(C)C)c1ccc(Cl)cc1
",3.4961,0.8786324831569999,4.245936855603755
"CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc21
",4.2317,0.7918746775929999,3.018694828181678
"Cc1ccccc1NCc1nc(CCC(C)C)no1
",3.57872,0.83996747068,2.143641251216824
"Cc1cc(F)cc(N[C@H](C)c2ccc(C#N)cc2)c1
",4.1789,0.856617283761,2.4629737851260263
"CCOc1ccc(C2=CCN(C(=O)Nc3cc(CCOC)nn3C)CC2)cc1
",3.3289,0.780665595048,2.579816775431894
"C[C@H](CCNC(=O)OCCO)c1ccccc1
",1.8987,0.798951559511,2.3806773450676086
"Nc1cc(Cl)ccc1NC(=O)CSC[C@H](O)CO
",0.9471,0.5936995280089999,2.6866437716365485
"COC(=O)c1cc(C(=O)N2CCN(c3ccccc3C#N)CC2)ccn1
",1.70228,0.789555703179,2.1743600507942222
"CCOC(=O)N1CCc2c(sc(N)c2C(=O)c2ccc(OC)cc2)C1
",3.0845,0.8371431977670001,2.2905562911216983
"CNC(=O)c1cc(NC(=O)Cc2csc(-c3cnccn3)n2)ccc1Cl
",2.7943,0.6968733218350001,2.3105014229355945
"COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccn2)cc1OC
",3.115,0.459342294397,2.068495678534255
"CO[C@@H]1CCC[C@H](OC(=O)c2cc(-c3ccco3)nc3onc(C)c23)C1
",3.90562,0.6333398496429999,3.37086322676781
"O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2cc1O
",2.9673,0.4525861288,2.0960976869331613
"CC(C)(C)c1ccc2cc(C(=O)NCc3cccnc3)[nH]c2c1
",3.7904,0.7498916893709999,2.1433994179442486
"CCc1ccc([C@H](C)NCC(=O)Nc2cc(C)on2)cc1
",2.83472,0.8510577489650001,2.4730285687961167
"COC[C@H](Nc1nccc(OC)n1)c1ccc(F)c(F)c1
",2.563,0.8854297500049999,2.8478087513254517
"O=C([O-])C1=C[C@H](S(=O)(=O)[N-]c2ccccc2F)C=N1
",0.2475,0.808441441738,4.810494617994172
"CC[C@H](C(N)=O)N1CCN(CC(=O)NC2CCC(C)CC2)CC1
",0.5628,0.7627479451100001,2.7248959688931933
"C=CCn1c(=O)c2c(nc3n2CC(C)=NN3C(C)C)n(C)c1=O
",0.687,0.794333553963,3.2103333213609315
"CC(C)NC(=O)CC[NH2+]Cc1cn(C)nc1C(C)(C)C
",0.6957,0.767080062255,3.5778185530111766
"O=C(CC1CCCCC1)NCCNC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.6255,0.591440114648,3.2230062191032203
"COc1cccnc1NC(=O)Cc1cccs1
",2.3329,0.904200308387,2.008723410725956
"Cc1ccc(-n2nnc(-c3nnc4sc(-c5cccc(F)c5)nn34)c2C)cc1
",3.85644,0.452092620458,2.548122074577193
"C[C@H](CNC(=O)c1cccc(-c2ccoc2)c1)N1CCOCC1
",2.3971,0.920892589439,2.691705530460357
"CC(=O)Nc1cccc(NC(=S)NNC(=O)CC2CCCCCC2)c1
",3.3231,0.368474692644,2.1142746381268047
"CC[NH+](C)CCn1c(SCC(=O)[O-])nc2cnccc21
",-1.1921,0.685153054774,4.334410899277828
"CC(C)CC[C@H](C)NC(=O)c1cc(C(C)C)n(C)n1
",3.0980000000000003,0.8480522282699999,2.9285326298284904
"Cn1ncnc1CNC(=O)N1CC[C@@H]2CCCC[C@H]21
",1.2892,0.8841959861030001,3.215610960548945
"Cc1ccc(N2C(=O)S/C(=C/C3=c4ccccc4=[NH+]C3)C2=O)cc1
",0.64342,0.834818594252,3.2899712655284805
"CNC(=O)CSCc1nc(C)cs1
",1.43072,0.836091442194,2.449347442316519
"CCCC[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31
",0.3482,0.554303249162,5.240228960464616
"Cc1cccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1
",4.40082,0.5796202270849999,1.9600728512013996
"Cc1nc(C[C@@H]2CCC[NH+](Cc3cnc(C)n3-c3ccccc3)C2)no1
",1.90974,0.7665490677860001,4.319176732840683
"CSc1ccc(-c2ccc(C(=O)[O-])o2)cc1
",2.032,0.764706303236,2.5421115522714093
"Cc1cccnc1CNC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1cccc(F)c1
",0.11892,0.693102701827,4.090060885955356
"Cc1cc([C@H](C)[NH2+]Cc2ccc3c(c2)OCCO3)c(C)o1
",2.49224,0.939062310947,3.644868229813065
"Cc1cc2c(SCCC(=O)N[C@H](C)c3ccccc3)ncnc2s1
",4.3593199999999985,0.503831330639,2.726530523738809
"COCC(=O)N1CC[C@@H](c2c(C(=O)N(C)C)sc3ncccc23)C1
",1.9604,0.852834004641,3.0647558519472646
"CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(C(=O)N(C)C)C2)c1
",1.9771,0.8925523657619999,2.4545736371471403
"COc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)cc1[N+](=O)[O-]
",3.4081,0.387259952965,2.6596787142291736
"CC(C)NC(=O)CC[NH2+]Cc1cnc(-c2cccs2)s1
",1.8497,0.7719339163660001,3.424718224541235
"OCC12C3C4C1C1C2C3C41CO
",-0.29100000000000004,0.6089574287380001,4.129344544758908
"COc1cccc([C@@H](CO)NC(=O)[C@H](C)c2cccnc2)c1
",2.0435,0.860191192632,2.8771220175678285
"CCCc1cc(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n(C)n1
",3.6038,0.67903077542,2.6978751866035324
"C[C@H]1C[C@H]1c1ccc(C[NH+](C)[C@@H](C)CS(C)(=O)=O)o1
",0.8508,0.8566019670039999,4.784764641835928
"CCCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1
",3.11648,0.828467929904,2.8675133296137894
"Cn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1
",3.9999,0.419206169144,2.2820714853087
"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNc1ccccc1
",3.95854,0.658333766603,2.0827522112578976
"COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1Cl
",4.32792,0.844673923961,1.6959929662662017
"C#Cc1ccc(CN(Cc2ccccc2)Cc2nccs2)cc1
",4.3268,0.6028489665860001,2.2377603612091277
"C[C@H]1CCCC[C@H]1[NH+](C)C/C=C/CS
",1.5658,0.521826371356,5.4064843606669495
"Cc1cscc1CNC(=O)N[C@@H](C)c1nc(C(=O)[O-])cs1
",1.43692,0.878715731254,3.6284586276910513
"O=C(CC(F)(F)F)Nc1ccc(CCN2CCOCC2)cc1
",2.4522,0.906725095364,2.0145910991222404
"Cc1nnc([C@H](C)N2C[C@H](C)O[C@H](c3ccccc3)C2)o1
",2.90102,0.861297264825,3.410351300732426
"C[NH2+][C@H](C)c1ccc(SCC(C)C)c(F)c1
",2.8280000000000003,0.7801513257639999,3.7634658575378164
"CC(C)(C)C[NH+]1CC[C@@H](C[NH+]2CCCCC2)C1
",0.0061,0.707159453715,6.114220049913935
"CCOc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)C1CC[NH+](CC)CC1
",2.9153,0.708570107667,3.1805083189870134
"C/[NH+]=C(\NCc1cccc(C(N)=O)c1)NC[C@@H]1CCCO1
",-1.2899,0.423772594055,3.3813643836592195
"CCN(CCC#N)C(=O)Nc1ccc(OCc2ccccn2)c(F)c1
",3.5671800000000005,0.813991962229,2.25538254711922
"O=C([O-])C1CCN(C(=O)CCCc2c(-c3ccccn3)[nH]c3ccc(F)cc23)CC1
",2.6802,0.676377056467,2.7144316356004445
"O=C(C1CCOCC1)N1CC[C@H]2[C@H](CCCN2C(=O)/C=C/c2cc(F)ccc2F)C1
",3.2441,0.697145778484,3.3382222458920694
"CC(C)CCn1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccco2)CC1
",1.5816,0.624844475826,3.885506169508792
"CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3sccc3C)o2)CC1
",2.75122,0.754377500816,2.9491965083935394
"Cc1ccc(-c2nc(C(=O)N(Cc3ccccc3)[C@@H](C)CCO)cs2)o1
",4.12482,0.653312600833,2.8966899408404
"CC[C@@H](C(=O)N(C)Cc1nccn1Cc1ccccc1)N1CCCC1=O
",2.2908,0.767841773123,2.906696593647053
"COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)[C@H]1CCO[C@@H]1C
",2.0017,0.784846507097,3.3821244548892815
"CC(C)c1ccc(NC(=O)NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)cc1
",2.1498,0.633465430246,3.972898737043373
"Cn1c(=O)c2ccc([C@@H]3CCCCN3C(=O)CN3CCOCC3)nc2n(C)c1=O
",0.018000000000000002,0.74078973786,2.979626341408689
"Nc1cc(C(F)(F)F)ccc1NC(=O)CSC[C@@H](O)CO
",1.3125,0.598596232296,2.816332680362517
"O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(O)cc1
",1.7632,0.803024322491,3.3382153484008263
"Cc1cccc(NC(=S)N(C)Cc2ccccc2)c1
",3.82382,0.827065679359,1.7199976614732364
"COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1
",-0.0787,0.7600423828380001,1.7635607198241186
"CC(C)c1cc(NC[C@@H]2CCN(c3ccc(F)cc3)C2)n2nccc2n1
",3.9302,0.729456271822,2.973259944998404
"CCC(=O)N1C(=O)[C@]2(S[C@H](C)C(=O)N2c2ccc(F)cc2)c2ccccc21
",3.4302,0.779605740771,3.7948283085230674
"CC(C)CNC(=O)NCCNC(=O)c1cccnc1
",0.7666,0.6745550815379999,1.9402033702298882
"COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br
",5.0221800000000005,0.53000507311,2.2093696844799133
"COc1ccccc1OCCCC(=O)Nc1c(C)cccc1C
",4.10974,0.7530314439010001,1.696021666464958
"Cc1ccc(-n2c(SCC(=O)NC(C)C)nc3ccsc3c2=O)cc1C
",3.68074,0.5211510480100001,2.30634872023289
"CCC(=O)N1CCC(Cc2cc(NC3CCCC3)nc(C)[nH+]2)CC1
",2.74972,0.8975242827490001,3.2743812989732963
"CC(C)(C)C(=O)NCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1
",0.8543,0.781614459,3.607115597149658
"O=C(N[C@H]1CCSC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",1.8864,0.856320689748,2.7825712365626494
"COc1cc(C[NH2+]CCn2cccn2)cc2c1OCCO2
",0.4265,0.8003091511920001,3.3462205435090926
"COc1cc(C[NH+]2CCC[C@H](CNC(=O)C(C)C)C2)c(Br)cc1O
",1.7304,0.687058009267,4.266313981853607
"C[C@@H](NC(=O)NCC(C)(C)c1ccncc1)c1ccc(Cl)s1
",4.1345,0.8283634141339999,2.922703855596657
"Cc1ccc(CC(=O)N2CCC[C@@H]2c2cc(N3CC[NH+](C)CC3)cc(C)[nH+]2)cc1
",1.35844,0.860138475315,4.322184674553652
"Cc1cc(CN2CC[NH+]([C@@H]3CCCc4ccccc43)CC2)on1
",1.76112,0.944521624754,3.957502346155636
"CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(Cc2cc(C(=O)OC)c(C)o2)C1=O
",3.38532,0.611871082343,2.9787400514683995
"CC1(C)[C@@H](NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)[C@H]2CCO[C@@H]21
",1.9149,0.916260112371,3.5435471170768778
"CC[C@@H](C)CN(C)C(=O)C(=O)Nc1ccc(Oc2ccc(C)nn2)cc1
",3.02032,0.795721979046,2.9101979449984032
"CC[C@H](C)C[C@@H](C)NC(=O)Cn1nc2ccccn2c1=O
",1.4369,0.883841018478,3.1084136335983867
"Cc1cccc(C(C)(C)NC(=O)Nc2ccc(-c3ncon3)cc2)c1
",4.10182,0.723211602228,2.4342358515612585
"c1cncc(C[NH2+]Cc2ccc3c(c2)OCCCO3)c1
",1.5065,0.925419023442,3.054088872314514
"Cc1cc(NC(=O)OCCO)ccc1[N+](=O)[O-]
",1.44402,0.618269932252,2.0348622340144704
"CCc1ccc2nc(N(Cc3ccccn3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
",2.2342,0.362917313881,2.721616160691425
"CC(C)(C)OC(=O)Nc1cccc([C@@H]2CCCC[NH2+]2)c1
",2.822,0.86721447979,3.5897078772998063
"Cc1c(C(=O)Nc2cn[nH]c2)cnn1-c1cccc(Cl)c1
",2.80952,0.775753515566,2.288171312739862
"CC(C)C[C@@H](NS(=O)(=O)c1ccc(CC#N)cc1)C(=O)[O-]
",0.19558,0.7924583972560001,3.02459614190098
"CCNC(=O)c1cccc(CNC(=O)N(CC)CC)c1
",1.9877,0.83940698441,1.8975219492375908
"COc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Cl)ccc3N2C(C)=O)c(OC)c1
",4.3752,0.5098010291439999,3.1659951034342235
"C[C@H]1C[C@@H]1c1ccc(C/[NH+]=C(/N)Nc2cnn(C)c2)o1
",0.1439,0.561292446921,4.285952093135147
"Cc1ccc(CC(=O)NCCc2ccc3c(c2)CCO3)cn1
",2.22632,0.922629975748,2.1182086937252187
"N#Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2c1CCC2
",3.80128,0.744710949385,2.7692931331535298
"Cc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-]
",2.40542,0.504313929784,3.1446356313023784
"C[C@H](Nc1ccc2c(c1)C(=O)N(C)C2=O)C1(C)CC1
",2.5129,0.8462995330140001,2.8734551818646903
"CCOC(=O)N1CCC[C@@H](C(=O)O[C@H](C)Cn2cccn2)C1
",1.6833,0.780031825386,3.1680654418854464
"C[C@@H](NC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cc(F)cc(F)c1
",4.3678,0.7557672984530001,2.950088979163988
"CC[NH+](CC(=O)NCC1CC1)[C@H](C)c1cccc(O)c1
",0.8842,0.7035982103659999,4.019980469758523
"COc1cc(-c2noc(C3C[C@H](C)O[C@H](C)C3)n2)ccn1
",2.8112,0.85934289424,3.6032974545785783
"COc1ccc(/C=C(/C)CN2CC[NH+](C[C@@H]3CCOC3)CC2)cc1
",1.3355,0.861269588329,3.920107083700585
"CCc1ccc([C@H](C)NC(=O)Nc2ccc(N(C)C)cc2C)cc1
",4.50612,0.8124095519750001,2.3518435672170703
"Cn1cccc1[C@H]1CCCCN1Cc1cnc(N2CCOCC2)nc1
",2.3789,0.854891964437,2.945915221856916
"C[C@H]1CC([NH2+][C@@H]2CC3(CCC3)Oc3ccccc32)C[C@H](C)O1
",2.9523,0.902853664765,4.861709493021756
"CC(C)c1nc([C@H]2CCCN(C(=O)[C@@H]3CC=CCC3)C2)no1
",3.2553,0.791135221228,3.4094714681172786
"COc1ccc([C@H](CNC(=O)c2ccc3[nH]nnc3c2)N2CCOCC2)cc1
",1.7698,0.6810705013230001,2.8873108031992825
"C#CCOc1cccc(C[NH+]2CCC(c3nc(-c4cccnc4)cc(=O)[nH]3)CC2)c1
",1.8064,0.622537979913,3.658196934836093
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",2.33662,0.807573003823,3.5038241678100817
"COc1ccccc1[C@@H]1CN(Cc2cn3cc(C)ccc3[nH+]2)C[C@H]1C(=O)[O-]
",1.0359200000000002,0.686583625356,4.343123623218093
"C=C(C)COc1ccc(-c2cc(C(=O)N(C)C)nc(N)n2)cc1
",2.3825,0.857757354585,2.3258188938529543
"COc1cc(OC)c([C@@H](C)[NH3+])cc1Cl
",1.6601,0.8424821124609999,3.1866327210605623
"Cc1cccc(NC(=O)[C@@H](C)[S@](=O)Cc2c(F)cccc2Cl)c1C
",4.37184,0.8163193321369999,3.049191227684698
"O=Cc1ccc(OCCOc2ccccc2)cn1
",2.3519,0.577458670771,1.989429359228488
"O=C(CNC(=O)Cc1cccc(F)c1)NCCn1cccc1
",1.1023,0.81501195133,2.129545335208736
"O=C(COc1ccc(I)cc1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.7011,0.451215384373,2.0479686985088184
"CCOC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC
",3.1198,0.837411819238,1.8932954760880991
"N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2ccc3nncn3c2)cc1
",0.09678,0.509711763147,3.0752029682401067
"COc1ccc(OCc2nc(C(=O)N(C)C[C@H](C)O)co2)cc1
",1.715,0.842377658563,2.7175575073547322
"CCCc1cc(NC(=O)N(CC)Cc2c(F)cccc2F)n(C)n1
",3.7048,0.849838977028,2.5386118249690384
"CCOC(=O)NNC(=O)Nc1cnn(-c2ccccc2)c1
",1.6549,0.754616190128,2.1619890050475554
"CCOC(=O)c1nc(-c2ccccc2OC)no1
",1.9219,0.7739057498880001,2.042538502914992
"CCC(C)(C)[C@@H]1CCC[NH+]1CCCc1nnc(C)o1
",1.7941200000000002,0.8595923984739999,4.785640927563064
"CCc1ccsc1CNC(=O)c1ccnc(F)c1
",2.7746,0.85773139358,2.4732054712407834
"COc1ccc(C(=O)[O-])cc1NCc1cc(C#N)cs1
",1.60398,0.910435238696,2.7578982129738545
"CCc1ccccc1OCC(=O)NCc1ccc2c(c1)OCO2
",2.6729,0.8870828348790001,1.89186468686591
"C[C@H]1C[C@@H](Nc2cc(-n3cccn3)nc(N)n2)C[NH+]1Cc1ccccc1
",0.9023,0.646209037033,4.365456481504807
"Cc1c(CNC(=O)[C@H]2CCO[C@H]2C)oc2ccc(F)cc12
",2.92152,0.937430887989,3.416385435963175
"CCc1c(C)nn(C(=O)c2ccccc2Cl)c1C
",3.40424,0.8147439679780001,2.125095488786263
"COc1cccc(/C=N/NC(=O)CSc2cc(C)c3cc(C)ccc3n2)c1OC
",4.11124,0.347507110484,2.363685934654434
"Cc1c(C(=O)Nc2ccccc2OC(F)(F)F)sc2ccc(F)cc12
",5.49972,0.601740196713,2.176464614103065
"CNc1cc(CSc2ncccn2)ccc1[N+](=O)[O-]
",2.7188,0.389327034935,2.330743815319389
"O=C(c1csnn1)N1CCO[C@H](c2cccc(OC(F)F)c2)C1
",2.3532,0.8549149318970001,3.068648438298787
"CCOc1ccc(/C=C(/C#N)C(=O)N(CC)C[C@H]2CCOC2)cc1
",2.87728,0.565758339522,2.9375799925564348
"CC[C@](C)([C@@H](NC)c1cccc(F)c1F)[NH+]1CCCCC1
",2.4628,0.852838904806,4.512521060654088
"COc1ccc(F)cc1CS(=O)(=O)[C@@H](C)C(=O)Nc1ccc(Cl)cc1
",3.4297,0.809312675582,2.5014108681819742
"O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc(O)cc1
",3.7613,0.439477560602,2.1170773788420707
"CCCS(=O)(=O)CC(=O)Nc1ccc(C)cc1Cl
",2.41172,0.90535820158,2.053511579838069
"COC(=O)C(C)(C)[C@@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1
",2.8132,0.459532720547,3.2130171757676345
"O=C(Nc1ccccc1Cl)N1CC(c2nc(-c3cnccn3)no2)C1
",2.8113,0.769555133398,2.3903185438689505
"O=C(C[NH+]1CCCCC1)Nc1nc(-c2ccccc2)cs1
",1.8174,0.911023881607,3.2477855559160407
"O=C1CC[C@H](C(=O)Nc2ncc(Cc3ccccc3Cl)s2)CN1
",2.852,0.884672958633,2.8442106760610244
"COc1cccc(NC(=O)Cn2ncn3c(C)c(C(=O)NCc4ccccc4)c(C)c3c2=O)c1
",2.69014,0.440107348678,2.4473859001153238
"CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnnn3Cc3cccs3)ccc21
",2.08,0.415616816433,2.5892044677395862
"N#C/C(=C\c1cccc2c1OCCO2)c1nc(-c2c(F)cccc2F)cs1
",4.92368,0.577506508202,2.7384667902403894
"CN(CCS(C)(=O)=O)c1n[nH]c(=S)n1C1CCCCC1
",1.92669,0.8449425060619999,2.825481110076753
"OC[C@@H]1O[C@@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
",-1.6561,0.370086789413,5.019147339178122
"COCc1ccc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCC[NH+]24)o1
",1.9599,0.8624446081910001,5.14201609167121
"O=C(COc1ccc(C2CCCCC2)cc1)N/N=C/c1cccc(O)c1
",3.969,0.5892346933479999,2.088805197965685
"O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc(F)c(Cl)c1
",3.7901,0.657023654251,2.211879807991867
"CCCc1cc([O-])cc(=O)o1
",0.6659,0.638124121385,3.3229926439895365
"COc1cccc(CNS(=O)(=O)c2cc(-c3nc(-c4ccccc4)no3)sc2C)c1
",4.2606199999999985,0.441792744902,2.3074513135968644
"C[C@@](O)(CNC(=O)c1cc(Cl)cc2cccnc12)c1ccc(F)cc1
",3.6648,0.7276660694149999,2.7089356257773183
"O=C(c1ccc(F)cc1)C1CC1
",2.4184,0.613318446705,1.5121625404288164
"CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
",4.4138,0.466386902337,3.5635854753934213
"O=C(NC1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1)c1ccsc1
",1.6761,0.612717307309,3.3659108515612584
"COC(=O)[C@H](C)CN(C)Cc1c[nH]nc1-c1cccc(Cl)c1
",2.971,0.822911031604,3.1518418127215
"Cn1cnnc1SCC(=O)NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
",4.6436,0.376719260757,2.9443128818328614
"O=C(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
",2.7836,0.375395512522,2.2810484268199875
"C[C@H](N[C@H](C)C(=O)N(C)C)c1cc(F)ccc1O
",1.6586,0.865986158692,2.947231434981825
"NC(=O)NC(=O)CNc1cccc(F)c1
",0.4325,0.691851067392,1.8882576966650788
"O=C(NCCc1nnc2n1CCC2)[C@H]1CCC[NH+](Cc2ccccc2)C1
",0.3781,0.8056020070280001,4.018121456538038
"C[C@@H](CNC(=O)COc1ccccc1)c1cccs1
",3.0468,0.8696436661920001,2.3610560703879315
"CO[C@H](C)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C
",3.45162,0.919932977306,2.6725902384341356
"Cc1cc2cc(C(=O)Nc3cccc(-c4nncn4C)c3)oc2cc1C
",4.09744,0.583373868105,2.341123876158047
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
",4.2294,0.535287931772,2.056373179028297
"C[C@H](NC(=O)CNc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
",3.602,0.8014425452689999,2.2546349499171434
"COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2F)cc1OC
",3.5078,0.774973657667,2.542538329613789
"CC1CC[NH+](C[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)CC1
",1.2875,0.825343239594,3.8350927686344622
"O=C(Cc1cccc(Cl)c1)NC[C@H](CCO)c1ccccc1
",3.1649,0.8122093886470001,2.387868186347875
"Cc1cc(Cl)ccc1NC(=S)N(Cc1cccnc1)C[C@H]1CC=CCC1
",5.59872,0.5220376724369999,2.9209030219214807
"C[C@H]1CN(C(=O)[C@]2(C)CC2(Cl)Cl)c2cc(F)ccc2C(=O)N1
",2.8745,0.7898901130760001,3.6812755984696848
"CCOC(=O)[C@](O)(CC(=O)Nc1ccc(C)c(C)c1)C(F)(F)F
",2.48854,0.8111654457940001,2.7699751515855
"COc1ncccc1CNC(=O)[C@@H](NC(C)=O)C1CCCC1
",1.4013,0.841057021938,2.6980006216545025
"CCOc1ccc([C@H](C)NC(=O)NNc2cccc(C#N)c2)cc1
",3.3442800000000004,0.698178748135,2.5539906260405982
"COc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
",1.0483,0.59130170047,2.3298132447456954
"CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccccc1)S(C)(=O)=O
",2.2763,0.78553673536,2.7063164821500933
"CCc1ccc(C2=Nc3nnnn3[C@@H](c3cccc(OC)c3)C2)cc1
",3.358,0.72037285672,2.8000225894985302
"CCc1ccc([C@H]2COCCN2C(=O)CCOC(C)C)o1
",2.557,0.807445295756,3.137554774793511
"CNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccccc2Cl)C(=O)N1c1ccc(Br)cc1
",4.274780000000002,0.506530253115,3.0204052901382346
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1
",5.1945,0.530948967324,3.241367488900581
"Cn1cc(C[NH+]2CC[C@@H](CNC(=O)CC3=CCCCC3)C2)cn1
",0.8316,0.7759804257680001,4.476904908670635
"C=CCCC(=O)N(C)C1(C(=O)OC)CCCCC1
",2.2869,0.558631418329,2.8147130712038457
"CC(C)c1nc(CN(CCC#N)CC2CC2)cs1
",3.39218,0.741824021528,2.6522234259919153
"COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccccc1C)cn2C
",3.10782,0.795539109007,1.8814840095009264
"O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
",4.3958,0.6143904830479999,2.702911497665428
"Cc1ccc(S(=O)(=O)NN=Cc2ccc(C(C)C)cc2)cc1
",3.43082,0.664382028775,1.9526552613481682
"C[C@H](c1cccc(O)c1)N(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
",4.3421,0.7908123613079999,3.086168979163989
"Cc1cccc2[nH]c(C(=O)N3CC[C@H](c4nnc(-c5cnccn5)o4)C3)cc12
",2.94602,0.586169130565,3.0757991709291126
"CNc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1
",3.0681,0.564841730499,2.3063745551691017
"CCC(=O)N1COC[C@@H]1Cc1ccccc1
",1.824,0.7810896560100001,2.740939506133913
"O=C1/C(=C/c2cccc(Cl)c2)SC(=S)N1Cc1ccco1
",4.3344,0.591298207278,2.2215505435090925
"C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(Cl)cc1
",0.489,0.830443001392,3.387670228339978
"O=C(NCCc1nnc2n1CCCCC2)N[C@H](CO)c1ccco1
",1.1728,0.745050611604,3.077495435348938
"NC(=O)COc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1
",-0.1081,0.5462085387210001,2.6479104263676394
"CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1
",2.6153,0.875184020854,2.2189644668967183
"Cc1nn(CCCC(=O)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
",2.96614,0.64790016134,2.0643881246221856
"O=C(CN1CCN(C(=O)Nc2ccc(SC3CCCC3)cc2)CC1)N1CCCC1
",3.4932,0.780499723177,2.2598086319284647
"C[C@H]1CCC[C@H](C)C1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
",3.1806,0.809065445102,3.4139712478426247
"Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)ccc1Br
",3.65192,0.6717023091069999,2.77143978731238
"CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[NH+](Cc2nnc(C3CC3)o2)C1
",0.44932,0.833847700343,4.716487816384365
"O=C(Nc1cccc(C(=O)N2CCCC2)c1)N1C[C@@H]2CCCC[C@H]2C1
",3.5765,0.871913858372,2.767807746926524
"Cn1c(=O)c2c(ncn2Cc2cccc(F)c2F)n(C)c1=O
",0.7602,0.7138475174969999,2.326278741802142
"O=S(=O)(Nc1ccccc1CCC(F)(F)F)c1ccc(F)cc1
",4.1214,0.79579017905,2.0091243883584506
"CS[C@@H](C)C(=O)Nc1ccccc1C[NH+]1CCC[C@H](C(N)=O)C1
",0.6568,0.726945677048,4.325224039812552
"COc1cc(OC)c(C2=CC[NH+]([C@H](C)C(=O)N3CCOCC3)CC2)c(OC)c1
",0.6317,0.785104183102,4.06229676005834
"COc1ccc(N2CCN(c3ncnc4c5cc(OC)ccc5n(C)c34)C[C@H]2C)cc1
",3.8538,0.486775450431,2.941224924910692
"N#Cc1cccc(COc2cccc(C[NH+]3CCC[C@H](c4cn[nH]c4)C3)c2)c1
",2.82288,0.693554982175,4.1405476322911845
"C[C@@H](Cc1cc(C(=O)N2CCCCC2)on1)c1ccccc1
",3.6469,0.842493107263,2.5856682550291925
"CC(=O)N1CCC(CCC(=O)Nc2cccc(-n3nnnc3C)c2)CC1
",1.94792,0.88870338991,2.2702091152432864
"O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
",3.664,0.8795975948260001,2.1801040023480467
"C[C@H]1C[C@H](C)CCN1C(=O)c1ccco1
",2.5402,0.7074243737729999,2.9024515594047684
"COc1cc(NCc2n[nH]c(-c3ccccc3)n2)ncn1
",1.8824,0.747161661287,2.4672153325909782
"N#CCN(CC#N)c1ncnc(Nc2ccc(Cl)cc2Cl)c1N
",2.96276,0.7906958141249999,2.7716111672046018
"COc1ccccc1/C=C/C(=O)N1CCN(Cc2cc(C)on2)CC1
",2.34922,0.7823038879709999,2.212020466945873
"CC(C)Cn1ccnc(N(C)C[C@H]2CC[NH+](C)C2)c1=O
",-0.1299,0.8420096729809999,4.541051518709572
"CC(C)OC(=O)Cn1c([C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)nc2ccccc21
",4.065,0.5588911384699999,3.100008620721072
"CCOC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCN(C(=O)OC)C2
",1.1368,0.563574862505,2.5212610753673808
"CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1
",3.3247,0.87289412577,1.51856380383688
"CCn1nc(C)c(NC(=O)N[C@@H](C)c2c(F)cccc2OC)c1C
",3.55024,0.857551662141,2.7511382417732837
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)[C@@H](C)c3cccc(Cl)c3)C2=O)cc1
",3.63502,0.740845518552,2.9822407970921714
"Cc1c([C@@H](C)[NH2+][C@H]2CC=CCC2)cccc1[N+](=O)[O-]
",2.63632,0.5125965994730001,4.243109432642888
"Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N/N=C/c2cc(Cl)cc(O)c2O)c1
",4.57604,0.314965257442,2.5662946575497774
"CC[NH+]1CCNC(=O)[C@H]1Cc1nc(Cc2c(F)cccc2Cl)no1
",0.3986,0.83354908605,4.368891645366563
"Cc1ccc(C)c(C(=O)NC[C@@H](c2ccsc2)[NH+](C)C)c1
",1.98054,0.874573723729,3.548275073314393
"COc1ccc(Br)c(N[C@H]2CCC[C@H]([NH3+])C2)c1
",2.4227,0.9004346697679999,3.6088940883754734
"Cc1cnc2c(c1)nc(N)n2CCC[NH+]1CCCC1
",0.39072,0.8540741527519999,4.0351076847832585
"Cc1c(-c2ccn[nH]2)cnc2ncnn12
",0.8228200000000001,0.641015902953,2.9183285733493705
"C/C(=C\c1cccc(Cl)c1)C[NH2+]C1CC1
",2.4691,0.80579058531,3.4487023495731477
"CC(=O)Nc1ccc(Br)cc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1
",4.93262,0.487239396776,2.2094414693636253
"C=CCCC[NH+](C)Cc1ccc(F)c(OC)c1
",1.8152,0.568760017108,3.913551649486593
"CCCCC[NH+](C)[C@H](C)C(=O)Nc1cccc(N)c1
",1.3007,0.519224934302,3.8255656512428664
"CCc1ccc(C(=O)NNC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1
",1.464,0.8198295640309999,3.1438796848073705
"C[C@@H](CCl)CS(=O)(=O)N(C)Cc1ccc([C@H]2C[C@H]2C)o1
",3.0395,0.7176484868140001,3.800388410379647
"O=C(CSc1nnc(COc2ccccc2Cl)o1)NN1C(=O)NC2(CCCCC2)C1=O
",2.68,0.469745895704,3.0965958842883943
"Cc1nn(C)cc1CN(C)C(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1
",0.81372,0.63017525617,4.145242573773677
"CN(Cc1cc(=O)n2ccsc2[nH+]1)Cc1cccs1
",1.8686,0.7408902005500001,3.6773432092587837
"CCOC(=O)/C([O-])=C(/C)C(=O)c1ccc(C(F)(F)F)cc1
",2.0855,0.371055651625,2.6932422218307703
"CCNc1cc[nH+]c(CSCCOC)c1
",1.8121,0.726636329858,3.853006821845062
"Cc1cc(C)n(-c2nc(CCNC(=O)[C@H](C)Oc3ccccc3)cs2)n1
",3.0718400000000003,0.685625318583,2.727789317139777
"Cc1cccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)n1
",1.80772,0.7762029417949999,2.157367313230713
"CC1=C(C(=O)Nc2ncccc2C)[C@@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1
",4.78912,0.708692132001,3.048822708053155
"Cc1ccc(NC(N)=[NH2+])cc1Cl
",0.13412000000000002,0.440687300247,2.6960497344847614
"c1ccc2sc(C3CC[NH+](C4CCSCC4)CC3)nc2c1
",2.9542,0.908054992934,3.76183263142118
"COc1ccccc1NC(=O)c1ccc(NC(=O)NC2CCCCCC2)cc1
",4.7918,0.622847928137,1.7883631002182179
"CCN1C(=O)/C(=N\NC(=O)c2ccc(COc3cccc4cccnc34)cc2)c2ccccc21
",4.3144,0.425376426117,2.3127559175978405
"[NH3+]C1CCC([C@@H]2CC(=O)Nc3cc(N4CCOC4=O)ccc32)CC1
",1.8697,0.873301785393,3.736990724407704
"COc1ccc(Br)cc1NC(=O)CS(=O)(=O)C(C)C
",2.2194,0.8862673147669999,2.1375572512168244
"Cc1cc(NC(=O)CC2=CCCCC2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.38012,0.8559253763500001,3.2040243823547314
"O=S1(=O)N=C(CN(CCO)CC(F)(F)F)Nc2ccccc21
",1.0559,0.8508584947050001,2.945421049494449
"C/C(CC(C)C)=N\NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",3.4,0.503065346853,2.2657674644770704
"CC(C)(CNC(=O)NNC(=O)CCc1ccccc1)c1ccncc1
",2.3224,0.706804290571,2.2267424604453314
"CCN(Cc1ccc(N(C)C)cc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O
",1.8216,0.746377674766,2.848011751408592
"C/[NH+]=C(/NCc1cccc(C(N)=O)c1)N[C@@H]1C[C@@H]1C
",-1.0605,0.43315915949,3.765422751834582
"O=C(CSc1ccnc2ccccc12)Nc1cccc(N2CCCC2=O)c1
",4.0924,0.654986462198,2.134709408770835
"CC(=O)N1CCC([NH2+][C@H](CO)c2cc(F)c(F)c(F)c2)CC1
",0.7116,0.817794788168,3.9076825819522703
"CCCC(=O)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)[C@@H](C(=O)OC)C1=O
",4.8168,0.394184274314,3.2228848019881493
"COCc1nc(C)cc(Sc2nnc(Nc3cccc(F)c3)s2)n1
",3.81682,0.646963647968,2.597418757167276
"CCN(CC)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(O)c1
",2.9876,0.454953884322,2.581504216159938
"CC1=NN(S(=O)(=O)c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
",3.8452,0.32864526762,2.623870281851735
"O=C([O-])c1cc(OCc2ccc(F)cc2)cs1
",1.8297,0.838191395115,2.51144446645594
"N#Cc1cccnc1N1CCC[C@H](O)C1
",0.91438,0.7478098550460001,2.706467674517551
"C[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C)c1ccccc1
",4.2141,0.5706881756319999,2.41738100113146
"CC(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)(c2ccccc2)CC1
",4.16722,0.8468592880949999,2.135164157535316
"CC[C@@H](C)NC(=O)C1C[C@H](C)O[C@H](C)C1
",2.1047,0.782527766199,3.4220485094230195
"CCOC(=O)[C@@H]1CCCN(C(=O)Cc2c(OC)ccc3cc(Br)ccc23)C1
",3.9551,0.646246637421,2.6674434052270173
"CN(C(=O)COC(=O)c1ccccc1Br)C1CCCCC1
",3.397,0.763528127525,2.0020394483330826
"C=CCN(C(=O)[C@H]1C=C(c2ccc(C)s2)N=N1)[C@H]1CCS(=O)(=O)C1
",2.43352,0.7517312643870001,4.2086757812482425
"O=C([O-])c1cccc2c1cc(Br)c1ccccc12
",3.119,0.6393805759960001,2.384253435041689
"CCCN[C@H](c1nc(C)cs1)c1cncn1C1CC1
",3.07192,0.870902273684,3.2676930400849016
"COc1ccc2nc(SCC(=O)N[C@H](c3ccccc3)c3cccs3)[nH]c2c1
",4.6309,0.417486280271,2.656623748790277
"Cc1ccnc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1
",3.33152,0.906862314197,2.3121228903148285
"CCOC(=O)CCN(C)Cc1cccc(Cl)n1
",2.12,0.579848305644,2.219191622757087
"Cc1c(CNC(=O)Nc2ccc(N3CCCC3=O)c(F)c2)cnn1C
",2.31612,0.893719835731,2.3192316757370826
"Cc1ncc(CN(C)c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)s1
",2.27592,0.797309840101,3.153996915830976
"CN1CCN(C(=O)[C@H]2CCCN2C(=O)/C=C/c2cccs2)CC1
",1.5263,0.7955307806949999,2.8128092774596247
"Cc1nc(N)nc2c1C(=O)CC2
",0.49612,0.616351132172,2.5690100928763684
"O=C(COc1ccc2ccccc2c1)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",3.575,0.729792375614,3.8883454330733698
"Cc1ccc(C#N)cc1-n1c(=S)[nH]c2cnccc21
",3.2631900000000003,0.676351381127,2.5549976614732373
"N#CCCCn1ccc(NC(=O)Cc2cccs2)n1
",2.42958,0.822212057708,2.4582447477203218
"CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccccc1Br
",3.87,0.728818249776,2.0696737542162627
"O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)N1CCOC[C@H]1C1CC1
",2.8871,0.8834171187119999,3.060009011415459
"CCOC(=O)c1cnc2ccc(Br)cc2c1N(C)C
",3.24,0.800547740237,2.2315004228144577
"CCCC1C[NH+]([C@H](CC(=O)[O-])c2ccccc2)C1
",0.1825,0.7990528347879999,4.1924197276805035
"COCc1ccccc1C(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1
",1.6017,0.8084441092489999,2.513782040632499
"O=C(NCCc1csc2ccccc12)N[C@@H]1C=C[C@H](CO)C1
",2.68,0.739744624697,3.4389059117985976
"Cc1nsc(N(C)C(=O)[C@H]2CCOC2)c1C(=O)[O-]
",-0.18568,0.7842474704729999,3.929528230035292
"CN[C@H](c1ccc(F)cc1)c1ncc(Cl)cc1Cl
",3.8363,0.897496691697,2.7103717276805046
"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@]4(C)CC[C@H]32)C1
",5.0861,0.489697191941,4.1050925483755805
"C=CCN1C(=O)/C(=C2/C[C@H](c3ccc4c(c3)OCO4)N(c3ccccc3)N2)C(=O)N=C1[O-]
",1.3965,0.4476895814590001,3.635669830037703
"[NH3+][C@@H]1CCCC[C@H](Cc2ccc(O)cc2)C1
",2.1255,0.739686963352,3.451162854792948
"Cc1c(NC(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(-c2ccccc2)n1C
",3.4786,0.428860763825,2.442566645185454
"C[C@H]([NH2+]C[C@H]1CN2CCCC[C@@H]2CO1)c1c[nH]c2cc(Cl)ccc12
",2.699,0.8879635182310001,4.2333486161584055
"Cn1cc(N2Cc3nc(N4CCCC4)ncc3C2=O)cn1
",0.9707,0.833645050015,2.6885202913022823
"C=C(C(=O)Cl)C(F)(F)F
",1.8703,0.423338740774,3.229625809423359
"CCOc1cccc(NC(=O)N(C)C[C@@H]2CCOC2)c1
",2.5855,0.898084850218,2.5209921456630227
"CNC(=O)[C@H]1CCC[NH+](Cc2ccccc2OCC(=O)N2CCCC2)C1
",0.2287,0.782105357079,3.890295226767808
"O=C1OCCCN1CC(=O)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F
",1.4414,0.913153027936,3.3346404195949706
"CCCCOCC(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C
",2.1229,0.713390008196,3.6163650479114473
"Cc1ccc2[nH+]c(C(=O)[O-])cc(N3CCOCC3)c2c1
",0.16242,0.801004093479,3.5809927184683605
"COc1ccc(CNC(=S)Nc2cc(F)cc(F)c2)cc1
",3.46,0.829432707832,1.8465447938350383
"CCc1ccc(N(Cc2ccc(C)cc2)S(=O)(=O)c2cccn3c(C)nnc23)cc1
",4.3040400000000005,0.447033670181,2.38139964359792
"C[C@H]1CC[NH+]([C@@H]2CC[C@@](C#N)(NC3CC3)C2)[C@H](C)C1
",1.25658,0.8130715098829999,5.502591893983149
"COC(=O)c1ccc(CN(C)Cc2ncc(C)o2)cc1
",2.40162,0.783811446733,2.1625704657211084
"Cc1ccc(CNC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)cc1
",5.02188,0.455284069197,2.5003861206502784
"CCN(CCC(F)(F)F)C(=O)c1c(C)n(CC)c2ccc(OC)cc12
",4.39272,0.73645471004,2.483606689678364
"CC[C@@H](C)C(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",2.5983,0.899072141944,2.961923561213352
"COc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2F)C1
",5.2007,0.5169287575,2.7785575576130253
"CC(=O)c1cccc(O[C@@H](C)C(=O)N2CCC[C@@H]2c2ccsc2)c1
",4.0817,0.74004321278,2.9480156272670186
"Cc1cccc2c1N(Cc1ccc(Cl)cc1)C(=O)C21OCCCO1
",3.78492,0.8075382087540001,2.8877398882873035
"CC[C@](C)([C@H](NC)c1ccc(C)s1)[NH+]1CCCC1
",2.16442,0.838456634684,4.874657470988369
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)N[C@@H]1C[C@@H]1C
",0.594,0.654167062484,3.340249907243232
"CC[C@@H](NC(=O)N[C@@H]1CCC[C@@H]1CO)c1nc(C)cs1
",2.36282,0.7814670744760001,3.5229961130543304
"Cc1ccc([C@@H](C)NC2CC[NH+]([C@H](C)c3ccncc3)CC2)s1
",2.91062,0.875132679489,4.355359412375884
"CC[C@H]1CCCCN1C(=O)[C@H]1COc2ccccc2O1
",2.6175,0.830009897103,2.877723474340149
"O=[N+]([O-])c1ccc(C[NH+](Cc2ccc(O)cc2)Cc2ccco2)o1
",2.2717,0.513157480038,3.88261212908998
"CCCCc1nnc(SCC(=O)N(C)C2CC2)n1N
",1.0474,0.605754117554,2.4378959849446358
"CCNc1nc(C)nc(OCC)n1
",1.01052,0.7631725990800001,2.370308980778057
"C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+](C)Cc1ncnn1C
",1.1241,0.6690130534759999,3.6813368100312798
"C[NH2+]C[C@@H]1CCCN(Cc2nc(C)cs2)C1
",0.85672,0.8596597146189999,3.7456374994449484
"NC(=S)c1ccc(OCCC[NH+]2CCCC2)cc1
",0.7684,0.599210249792,3.5515775561694287
"Nc1ccccc1S[C@@H](CC(=O)c1ccccc1)c1ccc2c(c1)OCO2
",5.1039,0.35301673585500004,2.7242430541789973
"Cc1ccc2nc(NC(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1
",3.30292,0.66130225833,2.87123811161511
"CCCOc1ccc(C=O)c(OCc2nccs2)c1
",3.3234,0.7152817931890001,2.3167899225454964
"CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@H]2c1cccnc1
",4.4153,0.449183456274,3.491079082214064
"Cc1nn(C)c(=O)c(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)c1C
",-1.17846,0.74384427878,4.033461786307748
"C[NH+](C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1
",1.1197,0.358986536998,3.510289428699912
"Cc1c(C(=O)N2CCC(C(=O)NC3CC3)CC2)oc2ccc(Br)cc12
",3.63452,0.8264114441670001,2.221361126286533
"c1ccc2c(c1)SCC[C@@H]2NC1CC[NH+](C2CC2)CC1
",2.0228,0.890037510683,4.2488131296745495
"COC(=O)[C@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H](C(C)C)N1
",-1.5208,0.6817945045720001,4.746167816351034
"Cc1cc(S(N)(=O)=O)cc(NC(=O)COc2ccc(Cl)c(Cl)c2)c1C
",3.27514,0.787216697948,2.075651465797769
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](Oc2ccccc2OC)C1
",-0.3015,0.8307848813809999,4.08539055467361
"CCc1ccc(C2=CCN(C(=O)c3cc(C)[nH]c(=O)n3)CC2)cc1
",2.57022,0.941743637801,2.5142045234470327
"Cc1ccccc1CCC(=O)N[C@@H](C(=O)N1CCOCC1)C(C)C
",1.92722,0.8708982671590001,2.4516502262296993
"CC(C)[C@H](C)NC(=O)C1CCN(S(=O)(=O)CCC2CC2)CC1
",1.989,0.780181235596,2.7659354241947725
"Cc1cc(NCCC[NH+]2CCC[C@H]2C(=O)N(C)C)nc(-c2ccccn2)n1
",0.78452,0.7174919184999999,4.265705641200112
"Cc1c([C@@H](C)[NH2+][C@H]2CC(=O)N(C3CC3)C2)oc2ccccc12
",2.12892,0.943506828695,4.0277240026794905
"COC(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)[nH+]c1
",2.2673,0.810634798012,2.90895445828852
"Cn1c(C(=O)N2[C@H]3CC[C@@H]2CC(O)(Cn2ccc4cc[nH+]cc42)C3)cc(=O)n(C)c1=O
",0.0511,0.659491794165,5.395218850649773
"O=C1c2cccnc2[C@@H](Nc2ccc(Br)cc2)N1Cc1cccs1
",4.6723,0.661654352826,2.869027743041244
"Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCCO)nc12
",2.40152,0.443622613599,2.7643581956341183
"COc1ccc([C@@H](CC(=O)N(C)Cc2ccc(O)cc2)NC(C)=O)cc1
",2.6267,0.79675711876,2.46220756038302
"CCC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
",2.76998,0.8231205633040001,3.4757357248511145
"C/C=C(/C)C(=O)N[C@H]1CCCC[C@@H]1CNC(=O)OC(C)(C)C
",3.1523,0.773030214174,3.267914455638232
"C[C@@H](O)CCNc1cc(Cl)ncn1
",1.3128,0.729863163447,2.919773590158954
"O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCCN(c3ncccn3)CC2)c2ccccc21
",-2.2326,0.5200030980879999,4.606225644818724
"Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1
",3.4717800000000003,0.659069724401,2.8840537142291733
"COC(=O)CNC(=O)c1cc(=O)[nH]c2ccccc12
",0.4309,0.7998517323700001,1.9252051118844589
"O=C(Nc1cccc(Cl)c1)N1CCC2(CC1)OCCCO2
",3.1009,0.855962231843,2.7201537531421973
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CC[NH+]1CCC[C@@H](CC)C1
",-1.0465,0.662526204224,6.1217942652885595
"C[C@H]1CCN(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)[C@H](C)C1
",1.3554,0.904199053002,3.641325722504858
"Cc1nnc2ccc(C(=O)N[C@@H]3CCN(c4c(F)cccc4F)C3)cn12
",2.32462,0.7825573192599999,2.9108429553934148
"C[NH2+][C@@H]1C(=O)Nc2cc(N(C)[C@@H](C)C(C)C)c(Cl)cc21
",2.0071,0.897312525992,4.398655820068591
"C[C@@H](OCC(F)(F)F)C(=O)[n+]1ccccc1Nc1ccccc1
",3.3253,0.8422084185959999,3.3458548631239617
"COc1ccc(-c2nnc(SCCCC(C)=O)n2C)cc1
",2.952,0.575835138437,2.06243214715968
"Cc1nn2c(ncc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccccc1
",4.72132,0.420491460291,2.2949555808618847
"COc1cccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(C)c3)ccc2=O)c1
",3.73544,0.714074952656,2.5071532191323165
"CC(C)C[C@H](CNC(=O)c1ccc[nH]1)[NH+](C)C
",0.3037,0.671188254169,4.042087378512424
"Cc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1
",3.5738800000000004,0.662623262866,2.3846711503771734
"CSC[C@H](C)NC(=O)N[C@H](C)c1ccc(Br)cc1
",3.5608,0.845265806795,2.9063277441437863
"CC(C)n1ccc(C[NH+](C)C2CCC2)n1
",1.0312,0.795102086225,4.337214426121024
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(N3CCCCC3)cc2)C1
",1.9221,0.927245069342,3.6972726990891713
"Cc1nc2cc(Cl)ccc2cc1N
",2.77882,0.69322477643,2.096412826931904
"CN(C)c1ccc(C2CC[NH+](Cc3ccncc3)CC2)nc1
",1.5051,0.937403449527,3.691345953340603
"CC[NH2+][C@@H]1[C@@H](Sc2ccccc2)CCC1(C)C
",2.9192,0.861511475443,4.210979665298551
"CCc1[nH+]ccn1CCN1CCN(C(=O)c2cccs2)CC1
",1.3841,0.844458295801,3.2417894629559867
"CCN[C@@]1(C#N)CCC[C@H]1CCSc1ccc(F)cc1F
",4.1189800000000005,0.772486979491,3.79291633557204
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H]2CCCCC2=O)c1
",2.2719,0.8253191659929999,2.6917855252590286
"COc1ccccc1CC(=O)NCCOc1ccc2c(c1)OCO2
",2.1616,0.791363010977,1.9322147820119968
"O=C(NCCOc1cccc(Cl)c1)c1ccc(N2CCCC2=O)cc1
",3.2756,0.792586032207,1.8985454669458728
"CC1(C(=O)N2CCCC[C@@H]2CCCl)CCCC1
",3.5767,0.690711089596,3.0281119604522235
"COc1ccccc1CC(C)(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",3.7541,0.452676430179,2.2619487202328905
"COc1ccc(NC(=O)CNc2cc(C(=O)N(C)C)ccc2Cl)cc1
",3.1010000000000004,0.818555305801,1.8436472227987155
"CCOc1ccccc1NC(=O)CN(CC)c1ccccc1
",3.5503,0.8294215422419999,1.7582046758680754
"CC(C)[C@](C)(C#N)NC(=O)CNc1cc2c(cc1Cl)OCCCO2
",2.96768,0.8434188052830001,3.019769441342944
"CC(C)c1ccc(-c2noc(COc3cccc(C#N)c3)n2)cc1
",4.3106800000000005,0.671388895287,2.083491666866274
"CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C
",2.74684,0.793973022722,1.961113922871137
"Fc1ccc2ncnc(Sc3ncn(-c4ccccc4)n3)c2c1
",3.5008,0.527972249219,2.415347465281526
"CC(=O)c1ccc(N2CCN(CC(=O)NCc3ccco3)CC2)cc1
",1.9206,0.8182147406739999,1.9476493130997208
"Cc1cc(NC(=O)c2n[nH]c(C(C)C)c2N)ncc1Br
",2.83352,0.796063651059,2.6805055389811816
"COc1ccccc1[C@@H](C)CNC(=O)c1cnc([C@H]2CCCO2)s1
",3.5367,0.8486439888339999,3.2152414978159065
"CCCC(=O)N1CCc2nc(NC(C)=O)sc2C1
",1.7863,0.91430490261,2.329865579838069
"CC(C)Oc1ccc(NC(=O)N(C)CCCS(C)(=O)=O)c(F)c1
",2.5113,0.821893897016,2.2884610844492443
"CCOCc1ccc(NC(=O)N(C)[C@H](C)Cc2ccsc2)cc1
",4.3795,0.782702994816,2.705373258094376
"CCn1c(=O)n(CC)c2cc(NC(=O)CS[C@H]3[NH+]=c4ccc(C)cc4=[NH+]3)ccc21
",-1.77928,0.476245651821,4.089427654729516
"CCOCC(=O)NCC[C@H](O)c1ccoc1
",0.8558,0.735550463033,2.9413653924215364
"CC(C)c1noc(CN(C)C(=O)c2csc3nc(-c4cccc(F)c4)cn23)n1
",3.9805,0.489641049282,2.7302848572235203
"O=C(N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1)C1(c2ccccc2)CCOCC1
",2.7746,0.682970340291,3.15523257785594
"NC(=O)[C@H]1CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",1.0843,0.514933320102,2.6112962934735435
"Cn1ncc2c(N3CCCC3)nc(N3CCN(c4ccccc4)CC3)nc21
",2.2901,0.7129600984890001,2.25027346183802
"CCOc1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)cc1
",2.8424,0.811819909472,2.309567052393035
"Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2csc(-c3ccco3)n2)C1
",4.72972,0.654176830295,3.2021364350192516
"C[C@](O)(CNC(=O)c1cccs1)CN1CCOCC1
",0.5611,0.845299064963,2.8259853477772094
"CCc1nc(N2CCN(c3cc[nH+]cc3C)CC2)c2cnn(C)c2n1
",1.3748200000000002,0.729464162632,3.3375473900227965
"O=C(OC1CCCCC1)c1cccc(Oc2nccs2)c1
",4.4249,0.750556541813,2.2732128512014
"CN(CCc1cccs1)C(=O)CC[C@@H]1CCCC[NH2+]1
",1.6451,0.85264260593,3.9365343920662528
"CCC[C@@H](NS(=O)(=O)c1cnoc1)C(=O)OC
",0.2946,0.757247070668,3.23926630827831
"COc1ccc2oc(C(=O)N(C)CCS(C)(=O)=O)c(C)c2c1
",1.86642,0.843890381747,2.3627854171606804
"CN(C)C(=O)Cc1ccc(NC(=O)N(C)Cc2ccccc2C(F)(F)F)cc1
",4.0,0.805460899496,2.1682956013428267
"CCc1cccc(Oc2ccc(NC(=O)C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cn2)c1
",1.5566,0.652016352044,3.7637776531968563
"O=C(NCCCn1cncn1)c1ccsc1
",1.1597,0.802396297358,2.3099897192108525
"O=C([O-])[C@@H](c1ccc(NC(=O)N2CCCC2)cc1)[NH+]1CCCCCCC1
",0.9543,0.852727374813,3.8305251757676344
"CSCCCC[NH2+]Cc1cccc2c1OCO2
",1.6219,0.7575355851710001,3.514261043379017
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)Cc2cccc(Cl)c2)C1
",3.3203,0.777565640924,2.7629878988382472
"C=CCCCN(C)C(=O)NCc1ccccc1CC
",3.3566,0.580392957454,2.200524124946869
"Cc1ccsc1CN(C)C(=O)NC[C@H](C)C(=O)OC(C)C
",2.78562,0.8168295850689999,2.9882895484943837
"COc1cccc(N2CCN(C(=O)COc3cccc(C)c3)CC2)c1
",2.73122,0.8350737882160001,1.8143781592535664
"CC(C)c1nnc2n1N=C(C(C)(C)C)CS2
",2.7574,0.751122588195,3.2745359529869718
"Cc1nnsc1C(=O)Nc1ccc(Br)c(N)c1
",2.44352,0.8342818191920001,2.357264290514861
"Cc1ccc2nc(NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c3nnnn3c2c1
",1.4513200000000002,0.510889188144,3.5156318998710585
"C[C@@H](C(N)=O)N1CC[NH+](CC2CCC(C)(C)CC2)CC1
",0.2771,0.79634071596,4.371501104073035
"CC(=O)Nc1ccc2c(C[NH+]3CCC(CC(N)=O)CC3)cc(=O)oc2c1
",0.4217,0.687917002949,3.4817652112760946
"CC(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
",4.2067,0.7086878559800001,2.389283877329316
"COc1cc(F)c([C@@H](C)NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)cc1OC
",3.23884,0.779211377743,3.2441437542403357
"O=C(CCn1cncn1)N1CCC[C@H]1CCc1ccccc1
",2.292,0.823395493019,2.6231317535499024
"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)c1
",3.94844,0.88650434108,2.3491142905236124
"NC(=O)CN1CCC=C(C[NH+]2CCC[C@@H](NC(=O)N3CCCC3)C2)C1
",-1.0435,0.582347990339,4.397959511942329
"COc1ccc(/C=N/c2ccc(Br)c3cccnc23)cc1[N+](=O)[O-]
",4.6647,0.3546617503410001,2.4580766953927338
"NC(=O)C1CCN(C(=O)c2c(F)cccc2Cl)CC1
",1.8166,0.906405739532,1.9369767541754064
"O=C(NC[C@@]1(O)CCSC1)C1(c2cccc(Cl)c2)CCC1
",2.7459,0.8899037430600001,3.2998223106474853
"Cc1cc(Oc2ccc(C(=O)[O-])cc2)nc(N2CCC(C)CC2)n1
",2.17712,0.8594217897930001,2.581574206704952
"COc1cccc(NC(=O)c2nc(C)n[nH]2)c1
",1.37402,0.846188281408,2.3016636972251714
"COC(=O)c1cncc(N[C@@H]2C[NH+]3CCC2CC3)n1
",-0.6478,0.7399103373970001,5.101644660838931
"CCc1ccccc1NC(=O)CNC(=O)C(=O)Nc1cccc(F)c1F
",2.2206,0.7157836763680001,2.025102566386737
"COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[NH+](Cc1c(F)cccc1F)CC2
",1.5022,0.664337997487,4.2066018989052125
"C[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.0841,0.82167499771,3.0658315218152272
"CC[C@@H](C)[NH2+]Cc1ccc(-c2ccc(F)cc2)o1
",2.9476,0.857853556251,3.4788958724768846
"O=C([O-])[C@H](Cc1cccc(Cl)c1)Cc1ccccn1
",1.8863,0.841779698963,2.852108424700287
"CCCNC(=O)Cc1nc2ccsc2c(=O)[nH]1
",1.0533,0.864230568468,2.471590620302095
"C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc[nH]4)n(-c4ccccc4)c(=O)c23)C1
",4.8751,0.263778296306,3.0036152999440207
"CCC(CC)[C@@H](O)CNC(=O)c1ccc(-c2ccc(F)cc2)cc1F
",4.1587,0.759498663698,2.5874961131160674
"CCc1cccc2sc(N3CC[NH+](CCNC(=O)c4cccc([N+](=O)[O-])c4)CC3)nc12
",1.9018,0.4351129453580001,3.3336534010959147
"CNc1ncnc(-c2cc(Br)ccc2F)c1[N+](=O)[O-]
",2.9951,0.685152167237,2.5084075234061736
"CCCNC(=O)CSCC(F)(F)F
",1.8081,0.762680542112,2.3684438224070163
"C[C@@H](CCc1ccccc1)NC(=O)c1coc(NC(=O)c2cccs2)n1
",3.7395,0.645256675145,2.727223021921482
"Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12
",1.97744,0.605818492929,2.443666221578283
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCc1cc[nH+]c(N(C)C)c1
",1.03822,0.47660695328,3.1374266725622517
"c1ccc2cc(-c3ccc(C[NH2+]C4CC4)s3)ccc2c1
",3.7941,0.725889970643,2.9828787680120383
"C[C@H](OC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1nccs1
",3.3612,0.778486418783,3.1977013704178416
"Cc1ccnc2c1nc(CCl)n2CCOCCC(C)C
",3.54122,0.565589888245,2.5412256855013275
"CCCCC[C@@H](C)NC(=O)c1cc2ccccc2c(=O)[nH]1
",3.2267,0.7883726918,2.469351124206808
"CCC(C)(C)C(=O)NC[C@@H](C)Oc1ccccc1C
",3.31472,0.8395936178899999,2.601818077792293
"Cc1ccc(/C=N/NC(=O)CN2CC[NH+](Cc3ccccc3Cl)CC2)o1
",1.09222,0.594419253934,3.3787057971559684
"[NH3+][C@@H]1CCC[C@@H](OCc2ccc(Br)s2)C1
",2.5803,0.910568689638,4.06663732480216
"CCC[NH2+][C@]1(CO)CC[C@@H](Oc2ccc(C)c(C)c2)C1
",1.93924,0.839923225478,4.1895828623659135
"Cc1cc(C)n(C[C@@H](C)CNC(=O)C(=O)Nc2ccc3nc(C)oc3c2)n1
",2.34056,0.673002583688,2.980237032757381
"CNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cnn(C(C)(C)C)c1
",2.0644,0.7995924506290001,3.3240966751131467
"CCc1nnsc1C(=O)N1CCC[C@H]1[C@@H]1CCCC1=O
",2.0743,0.8593356278100001,3.387880447675343
"CC(C)C[C@@H]1CCCN1C(=O)c1c[nH]c2cccc(F)c12
",3.9577,0.880250598172,2.8474144879616965
"COc1ccccc1-c1nc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)n[nH]1
",4.72992,0.398902624698,2.401027817690556
"CCOC(=O)C1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
",1.841,0.618627428076,2.473199490566637
"O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cs1)c1ccc(=O)[nH]c1
",3.2818,0.560300659935,2.4708630103587432
"CC(C)[C@H](C#N)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1
",1.65998,0.852021689627,3.130921449662424
"O=C(Nc1ccc(Nc2ccccc2)nc1)[C@H](c1ccccc1)N1CCCCC1=O
",4.5175,0.610178265833,2.6250101456155917
"C[C@@H]1C/C(=N\Nc2nc3ccccc3s2)CC(C)(C)C1
",4.9104,0.7625188011049999,3.0389816193472345
"Cc1ccc(-c2cc(C(=O)NNC(=O)CNC(=O)c3cccs3)c3ccccc3n2)cc1
",3.46272,0.401708896134,2.1685906721618213
"COc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1
",3.3737,0.7601509082699999,2.1031122829859275
"[NH3+]C[C@H](c1cc(Cl)cs1)N1CC[C@@H]2CCCC[C@@H]2C1
",3.1966,0.899246512596,4.16959914130729
"Cc1ccccc1[C@H](NC(=O)N[C@H]1CCCC[C@@H]1CO)C1CC1
",3.29642,0.7668647837279999,3.2646353822681733
"Cc1nc(-c2ccccc2)c(C)n2c1nc1ccccc12
",4.16634,0.500623932288,2.131378298868487
"CCn1c(=O)c(C(=O)Nc2ccccc2)nc2cc(C)c(C)cc21
",3.28554,0.791220709027,2.0187138602471943
"CN(C)C(=O)CCNC(=O)c1ccc2cc[nH]c2c1
",1.376,0.880067202111,2.098386534235693
"O=C(Nc1ccnn1Cc1ccccc1Br)c1cccs1
",4.0077,0.7354301672329999,2.171434540987024
"CC(=O)N1CCC(CCC(=O)N2CCN(c3cc(C)[nH+]c(C)n3)CC2)CC1
",1.19984,0.803699310328,3.0650287958461195
"COc1ccc2c(c1)=[NH+][C@H](C(=O)N1CCC([C@H](C)C(=O)NCc3ccc(C)o3)CC1)C=2
",-0.34938,0.68797778537,4.0852525388086445
"CO[C@]1(C)C[C@@H](NC(=O)Nc2ccccc2SC[C@@H](C)C#N)C1(C)C
",4.26348,0.712236624705,3.922499459463324
"O=C(C1=C([O-])C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccnc1)c1ccccc1
",3.1862,0.476436607517,3.0949754832904817
"Cc1cc(C)c(NC(=O)CN(C)C(=O)NCCCc2nc(C)no2)c(C)c1
",2.51598,0.7254923248270001,2.416262136474197
"Cc1nn(C)c2c1nc(CCl)n2Cc1ccsc1
",2.92682,0.685617774855,2.8921547925077515
"COc1cccc([C@H](C)CC(=O)Nc2ccccc2N2CCOCC2)c1
",3.6641,0.836938924303,2.429634098844557
"N/C(=N/OC(=O)/C=C\c1csc([N+](=O)[O-])c1)c1ccc(Cl)cc1
",3.1866,0.218865771656,2.700870301819988
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(C)c1
",3.19632,0.883851013549,3.336300348972322
"CCC(CC)(CNC(=O)N1CCC[C@@H](N2CCCC2=O)C1)c1ccccc1
",3.5408,0.81187739645,3.0115870747154228
"CCC[C@H](C(=O)Nc1cnc(-c2ccccc2)s1)[NH+](C)C
",2.0618,0.861806962669,3.7276238751846433
"CCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@H]1c1ccc(SC)cc1
",5.1128,0.5472836202019999,3.0307809174320717
"COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C)c1ccc(F)c(F)c1
",3.5959,0.79228170185,2.4266843975937373
"CCOC(=O)N[C@@H]1CCCN(C(=O)c2oc3c(c2C)C(=O)CCC3)C1
",2.45772,0.905771109234,2.9751595818212757
"CC[C@H]1C[NH+]2CCC[C@@H]2CN1c1c(F)cccc1F
",1.6107,0.862687949686,4.7867140597222075
"Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cnc2SCC(=O)NC(C)C)cc1
",4.37262,0.339760191759,2.288887143743448
"C[NH+](C)Cc1ccccc1CNC(=O)CCc1ccccc1
",1.5801,0.8063659670960001,2.5646969835603834
"O=C([O-])[C@@H]([C@H](O)c1ccccc1)n1nnc2ccccc21
",0.4559,0.7657614185789999,3.294954588505549
"O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",3.6898,0.645599055761,2.3012327245814177
"CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@@H](C)COC
",1.2708,0.771674446175,3.5594858533140723
"COC(=O)c1cc(-c2csc(NC(=O)C3C[C@H](C)O[C@H](C)C3)n2)c[nH]1
",3.0669,0.804838953117,3.5913351802131617
"CNS(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
",2.46322,0.456381534219,2.190492111348819
"O=C(C[NH+]1CCC(n2nnn(C3CC3)c2=O)CC1)NC1CCCCC1
",-0.5566,0.776804661446,3.816458928484336
"Cc1c(C(=O)NC[C@@H](C)c2ccc(F)cc2F)cnn1C(C)C
",3.5841199999999995,0.892106115069,2.88225897292545
"CC[C@@H]1CCCC[C@@H]1[NH2+][C@@H](C)c1c(C)noc1C
",2.88464,0.8867049845460001,4.477697567830633
"COCC[C@H](C)C(=O)Nc1ccc(Oc2cc[nH+]c3ccccc23)cc1
",4.0573,0.672650356413,3.3830617911522483
"CS[C@H]1CC[C@H](NC(=O)N(C)[C@H](C)c2ccccc2)C1
",3.6731,0.8931524993950001,3.3192351240433413
"O=C(NC1=NCCS1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",4.5974,0.544435318783,2.6378282547218337
"Cc1cc(C)cc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)c1
",2.54714,0.34855184504500003,2.994972505622988
"COc1ccc(-c2nc(C[S@@](=O)Cc3ccon3)cs2)cc1
",3.2556,0.680865101418,3.1527721011830385
"CCN1C(=O)CCc2cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)ccc21
",3.3663,0.8288578152220001,2.3380839500037016
"CCOc1ccccc1CNC(=O)Cc1ccc(C(F)(F)F)cc1
",3.963,0.836488911824,1.8109574882609696
"Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)c3cccs3)cc2c1
",2.84114,0.7329878445620001,2.4480147526601588
"C[C@@H]1C[NH+](Cc2ccc([N+](=O)[O-])o2)CC[C@@H]1N
",-0.0602,0.5892726744510001,5.089932952811843
"Cc1cc(C(=O)N2Cc3ccccc3N(C)C[C@H]2C)c2c(C)nn(C)c2n1
",3.06584,0.658873963162,3.0141804173727653
"CC[C@H]1CN(Cc2ccc(C(=O)NN)cn2)CCO1
",0.2959,0.475004147623,2.781249450341312
"COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
",3.64782,0.727847817482,2.0150279609208503
"COc1cccc(-c2cc(=O)[nH]c(Nc3ccc(F)cc3Cl)n2)c1
",3.9816,0.7240232639390001,2.31157827910314
"Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)C[NH3+])CC1
",-2.0583,0.712590625098,4.256345335208733
"COCCCC(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",2.2693,0.7485028304729999,3.0858599486023106
"COCCOC(=O)/C(C#N)=C\c1ccc(Cl)cc1Cl
",3.08998,0.358244598804,2.2657323754771803
"CC[C@H]1CCCN(C(=O)c2cccc3c2OCO3)C1
",2.6775,0.817922183621,2.5964507557026177
"C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCCN(C(N)=O)C1
",2.7068,0.832795286217,2.9771283196571883
"COc1ccc([C@@H](N)c2ncc(Cl)cc2Cl)cc1OC
",3.4537,0.919026346172,2.6675808243527537
"CC1CC[NH+](Cc2ccccc2C[NH3+])CC1
",0.2433,0.74928452926,4.396642120833281
"C[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)C1
",4.1763,0.71056124588,2.566471055142461
"CC[C@@H](C)n1nc(C)c(C2=NN=C([C@@H]3Nn4c(nnc4C(C)C)S3)C2)c1C
",3.41014,0.833852051583,4.4507196991421685
"COC(C)(C)CNC(=O)N[C@H]1CCCn2nc(C)nc21
",1.14562,0.8781039029209999,3.4389223628142918
"Cc1ccc(C)c(-n2nc(C)c(CN3CCN([C@@H](C)C(N)=O)CC3)c2Cl)c1
",2.44236,0.8521312295800001,2.8385645836929303
"CCO[C@H]1C[C@H]1/C([O-])=C(/C#N)C(=O)Nc1ccc(SC(F)F)cc1
",2.50278,0.351871774841,3.854797897937523
"C[C@H](O)C[C@H]1CCCCCN1S(=O)(=O)c1c[nH]cn1
",1.1139,0.879693164848,3.720312625676271
"Cc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc1F
",4.60356,0.658504416553,2.2482679585846697
"COC(=O)c1occc1/C=C(\C#N)c1nc([O-])c2cc(Br)ccc2n1
",2.90968,0.487536548864,3.2803248625502697
"COC[C@@H](C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1N
",2.5693,0.540628832756,2.8870024676311186
"COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(F)cc3Cl)sc2c1
",2.8887,0.676388441039,2.988460731068791
"O=C(NCc1cccnc1OC1CCCC1)Nc1cc2c(cc1Cl)OCCO2
",4.1493,0.753094626841,2.406223492129829
"N#CCCCn1cc(Cl)c(=O)[nH]c1=O
",0.49378,0.757777709404,2.6214449581617743
"Cc1ccc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(Cl)c1
",5.094119999999998,0.556991229215,2.392405587617647
"Cn1cc(CCCOC(=O)c2cc3ccccc3c(=O)[nH]2)cn1
",2.0512,0.580369936957,2.3130222904563507
"O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/NC1CC[NH+](Cc2ccccc2)CC1
",1.2944,0.377606185307,3.459427817690557
"C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)CCOc1cccc(C(N)=O)c1
",3.1333,0.808681933231,3.118706606024761
"C[C@H](CNC(=O)COc1ccc(Br)cc1F)C[C@@H](C)O
",2.4902,0.7952824027509999,2.9133324044904576
"CCOC1CCN(C(=O)/C=C(/C)c2ccccc2OC(F)F)CC1
",3.7188,0.720700717727,2.4711979015789978
"CN(C)c1cccc(C[NH2+]Cc2cn(C)c(=O)n(C)c2=O)c1
",-0.5864,0.836492690051,3.295387203340602
"Cc1cnc(N(C)C[C@@H]2CC[NH2+]C2)nc1Cl
",0.45792,0.798748596215,4.508346930883074
"CCc1cccc(N2C(=O)c3c(C(=O)OC)ncn3C[C@]2(C)C(=O)NC2CCCCC2)c1
",3.1001,0.715204854198,3.203046351776834
"COc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4C)C3)s2)cc1
",3.98414,0.545717233776,2.8309902701636322
"C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
",0.5984,0.807788217908,3.5518946540435605
"COc1ccc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1
",4.4486,0.6407908983380001,2.9617733673405335
"C[C@H](O)c1cccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)c1
",3.1352,0.8488285564370001,2.5366280968164436
"CC(C)[C@@H]1OCC[C@H]1CNC(=O)Nc1cc(C(C)(C)C)on1
",3.1547,0.883060544771,3.634063556029367
"NC(=O)c1cccc2c1CCCN2S(=O)(=O)CCC1CC1
",1.668,0.905516093351,2.4807595355515333
"COCCC[NH+]1CCCN(c2nc(C)ns2)CC1
",-0.02198,0.7867076820350001,4.50598654424855
"C=CCn1c(SCC)nc2c1c(=O)n(C)c(=O)n2C
",0.7317,0.622193642177,2.5756073145652407
"CCc1ccc(C(=O)N(C)C[C@H](C)C(=O)NC)cc1
",1.7031,0.8847576657969999,2.4588551818646898
"N#C[C@]1(N)CCC[C@H]1CCSc1ccccc1Cl
",3.84338,0.8257829517649999,3.701453905377511
"O=C(NCCOc1ccc(Br)cc1)c1c(O)cccc1O
",2.6691,0.720456139141,1.9718501393369932
"O=C(N[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1ccoc1
",2.4639,0.941040183241,2.697973680853368
"Cc1ccc(CNC(=O)c2ccccc2OC(F)F)cc1
",3.52642,0.893703817124,1.6944929033526392
"CCOC(=O)c1c(NC(=O)C=Cc2ccccc2Cl)sc2c1CC[NH+](CC)C2
",3.1910000000000003,0.54985395672,3.7212377820864035
"CCn1c(C2CCN(C(=O)[C@@H]3CC(=O)c4ccccc43)CC2)nn(C)c1=O
",1.6779,0.832564952795,3.0873808546197274
"CCCOc1ccc(NC(=O)N(C)[C@H](C)c2ccco2)c(C)c1
",4.6017199999999985,0.809505293651,2.6363000554316542
"C#CC[C@@H](O)c1cncc(Br)c1
",1.9008,0.785720100852,3.3296334435160078
"Cc1cc(C)c(NC(=S)NC(=O)C2CC2)c(C)c1
",2.83486,0.799677055127,2.0743558106072992
"COc1cccc(-c2nc(CSc3ccccc3)cs2)c1OC
",5.1196,0.558472746912,2.0525069371529376
"Cc1cc([C@@H]2C[C@@H](C(=O)NCc3ccco3)CN(C(=O)C3CCCC3)C2)ccc1F
",4.16582,0.770766488528,3.1234571296130014
"C[C@H]1OCC[C@H]1C(=O)NC(C)(C)/C(N)=N/O
",0.0526,0.28323914130100003,3.873274608256876
"CCN(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1Cl)C(=O)C1CCC1
",3.7217,0.746914748414,2.9187953283376213
"Cc1noc(C)c1CN(C)C(=O)NCc1ccc(N2CCCC2)[nH+]c1
",2.04734,0.9047402864799998,3.320354594789859
"O=C(C[NH+]1CCc2sccc2C1)Nc1ccc(C(=O)Nc2cccnc2)cc1
",1.9751,0.62380522215,3.5325635236495643
"O=[N+]([O-])c1ccc(F)c(-c2nc(Cl)cc(C3CC3)n2)c1F
",3.8608,0.474454138343,2.71566305363055
"COc1ccc([C@@H](C)NC(=O)N2CCc3cc(C)ccc32)cc1F
",3.97602,0.8937572729019999,2.536694543106851
"O=C1C[C@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(F)cc1
",2.2962,0.884532193038,2.502408373030068
"COc1ccc(NC(=O)c2cnn(-c3ccc(C)cc3)c2-n2cccc2)cc1OC
",4.24092,0.502606976921,2.205071886047671
"CSc1nnc(CCCNc2ncccc2C#N)n1C1CCCC1
",3.42648,0.600663958517,2.585725551242767
"CCn1nc(C)c(Cn2c(=O)[nH]c3ccccc3c2=O)c1C
",1.57134,0.8046924724969999,2.223926383668472
"CC(C)(C)CCCCNC(=O)C(=O)Nc1cccnc1Br
",3.1152,0.477557266425,2.409905968610307
"COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1OC
",3.1261,0.337200382737,2.17672789624209
"CC1CCN(C(=O)N(CC[NH3+])C2CC2)CC1
",0.5446,0.7648915472319999,3.063323999823856
"Cc1cc(C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c(C)n1C
",3.84544,0.492936408522,2.5650660428096814
"COc1ccc(OC)c(-c2noc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)n2)c1
",3.77732,0.633048242134,2.8659763334971182
"O=C(NC1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1)c1ccccc1
",2.3965,0.7941712826360001,2.054796036316008
"Cc1cc(C(=O)OCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2n1
",4.14452,0.272524711978,2.082831807991868
"COc1ccc(F)c(NC(=O)N(C)[C@H](C)c2ccc([S@@](C)=O)cc2)c1
",3.7966,0.8513611474860001,3.0433005752907447
"Cc1ccoc1C(=O)O[C@H](C)c1nc(C(C)(C)C)no1
",3.18652,0.7904647346439999,3.162800917592848
"C[C@@H](C[NH+]1CCCCC1)NC(=O)C(=O)Nc1ccc(OC2CCCC2)cc1
",1.52,0.667631141292,3.7040272576094515
"CCCN(CC1CC1)C(=O)Nc1cc(NC(C)=O)ccc1Cl
",3.9523,0.803793378159,2.0750472033406027
"c1ccc([C@H]2CC[NH2+][C@H](C[NH+]3CCCC3)C2)cc1
",0.1747,0.7782460377789999,5.2196474197063205
"CC/C(=C\C(=O)c1cccnc1)Nc1cccc(O)c1
",3.3759,0.6319109226199999,2.39047369012828
"CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)cc1
",5.5492,0.340312074062,2.327367834976643
"Cc1nc(Cl)cc(NCC[C@H](O)c2ccccc2)n1
",2.97402,0.817088167983,2.6376315016233645
"C[C@@H](CS)CSc1nnnn1C
",0.8681,0.592643355066,3.415349527432092
"CCc1cc[n+]([C@@H](C)C(=O)Nc2ccc(C)c(F)c2)cc1
",3.18372,0.8482709846950001,2.829724144932431
"C[C@H]([NH2+]CCCn1cccn1)c1cccnc1
",0.9928,0.7644264991040001,3.7944490373753
"COc1cc(F)cc([N-]S(=O)(=O)CCC2CC2)c1
",2.9694,0.791807114913,3.4231215484408946
"CC(C)(C)Oc1cc(C(=O)NCCNC(=O)c2cccnc2)ccn1
",1.8137,0.7865698460330001,2.259608159253565
"CC(C)CCOc1ccc(C(=O)NNC(=O)NC(C)C)cc1
",2.4639,0.7059075562520001,1.9549595110329108
"COc1ccncc1NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1
",3.5798,0.746935504507,2.1931973524850013
"COC(=O)c1cc(CNC(=O)N2CCC[C@H](CCO)C2)oc1C
",1.67862,0.810590489226,2.846274815047039
"Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)s1
",3.37042,0.847122690129,2.9773358421524243
"CCCn1nnnc1C[S@@](=O)Cc1cc(Cl)ccc1Cl
",2.8388,0.809783827311,3.1490317783987085
"C[C@@]1(c2noc(-c3csc(N)n3)n2)CCCO1
",1.8009,0.882665584205,3.6370415522889568
"O=C(CCC1CCN(C(=O)CN2CCCC2=O)CC1)NCc1cccc(Cl)c1
",2.5974,0.755521813412,2.2107111985088164
"COCCN1CC[C@]2(CCC1=O)CN(C(=O)CCO)CCN2C
",-0.4595,0.768253612597,3.66967355904332
"CCO[C@H]1C[C@@H]([NH2+]C[C@@H]2CN3CCC[C@@H]3CO2)C1(C)C
",0.6166,0.818513578046,4.863313939046979
"C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccccc2N2CCCC2)C1
",2.7298,0.8447442200149999,2.8789497901629453
"CC(C)(C)n1nccc1NC(=O)C(=O)N1CCC[C@@H](c2cn[nH]c2)C1
",1.7059,0.817109215512,3.4915261752278686
"Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N1CCCCCCC1
",4.08512,0.809583216434,2.054773720232891
"Cc1cccc(CC(=O)Nc2cc(N3CCN(c4ccccc4)CC3)ncn2)c1
",3.29282,0.7154115474480001,2.0768064599827625
"C[C@H]1C[C@H]1c1ccc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)o1
",4.5305,0.738826858618,3.0704161008487016
"CSc1ccc(Cl)c(C(=O)N(Cc2cccnc2)Cc2ccco2)c1
",4.8925,0.552693080993,2.262037774638181
"COc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)nc(C)n2)cc1
",3.04216,0.565802714679,2.3999987984735007
"O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",3.2416,0.660368836749,2.588145749623159
"Fc1cc(Cl)cnc1N1CC[C@@H]([N+]2=CCCC2)C1
",2.3299,0.768066360063,3.996629147798848
"C[C@@H](O)CCN(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
",4.1979,0.692368733152,2.589520070909653
"CCN1CCO[C@H]([C@H](O)c2ccc(OC)c(F)c2)C1
",1.5884,0.9090613108,3.088755586489043
"COc1cc(Br)c([C@H]([NH3+])CC(C)(C)C)cc1OC
",3.1855,0.913359734524,3.3432376458474438
"O=C(NCCOCC(F)(F)F)Nc1ccccc1
",2.387,0.800767627118,1.869840964453454
"CCC1(CC)C(=O)OC(c2ccccc2)OC1=O
",2.5916,0.607525632296,2.702238502914991
"Cc1c(C(=O)O[C@@H](C)C(=O)NC2CC2)cnn1C
",0.55242,0.808570672586,2.580306958449736
"CCC(=O)N1CC[C@@H](C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)C1
",1.6681,0.657075063895,2.8378855878829707
"CC[C@@](C)(C(=O)Cc1nc(C)cs1)[NH+](C)C
",0.8763200000000001,0.84291980781,4.229307590223735
"O=C(OCc1ncc(-c2ccccc2)o1)c1nc(Cl)ccc1Cl
",4.4004,0.493944824482,2.226164947799008
"CC[NH+](CC)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)cc1
",3.2656400000000003,0.798223195699,3.420725544554194
"CCC[C@@H](NCCc1nc2c(F)cccc2n1C)c1ccccn1
",3.7809,0.6968737818940001,2.8872482494913183
"Nc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1[N+](=O)[O-]
",1.5651,0.455381446382,2.925410789124136
"C[C@@H]1CCC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[NH2+]1
",2.4363,0.86214244529,3.979766701757601
"CCc1ccc(C[C@]2(O)CCC[C@H](CC)CC2)[nH+]c1
",3.327,0.814876730651,4.242401450059433
"CS(=O)(=O)[C@H]1CCC[C@H]([C@H](O)C2(c3ccccc3)CC2)C1
",2.6825,0.92633611267,3.7105696561700916
"CC[C@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)c1ccccc1
",4.4200800000000005,0.701792700138,3.0798175000778163
"CSc1ccc(OCC[NH+]2CCC(OC3CCOCC3)CC2)cc1
",2.0302,0.7649486878560001,3.5852928256584913
"CC(C)=CC(=O)NCc1ccc(C(=O)N(C)CC2CCC2)cc1
",3.1411,0.809031148977,2.1635881246221853
"C[NH+](Cc1ccccc1C(N)=S)C1CCC(C)(C)CC1
",2.3043,0.8353695467550001,3.9861953698073
"CC(C)NC(=O)Nc1ccc(C(=O)Nc2ccccc2O)cc1
",3.1744,0.644101723808,1.7211294364353726
"CC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2cc(F)ccc21
",4.674,0.573318105232,2.6038041326613492
"CC(C)[C@@H](NC[C@@H](C)c1ccc(F)c(F)c1)c1cccnc1
",4.4502,0.815753243107,3.0037893567859872
"CCCn1cc(NC(=O)c2cc(S(N)(=O)=O)ccc2OC)ccc1=O
",1.1666,0.8058129826579999,2.1445844940951933
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(O)c(Cl)c1
",3.03094,0.796019779664,1.86125405868812
"Cc1nn(C)c(C)c1CCC[NH2+][C@H](C)c1ccc(F)cc1
",2.43324,0.814611712419,3.5367087603170457
"CC(C)N(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)n(C)c1=O
",1.6376,0.830893420635,2.367696709315462
"COc1cccc(CNC(=O)CSc2nc([O-])cc(-c3ccccc3)n2)c1
",2.6343,0.499158080929,2.38982773698595
"O=C1c2ccccc2CN1CCSC(=S)N1CCCC1
",2.7563,0.796928263623,2.4578309147548314
"Cc1cnc([C@@H](NC(=O)C(=O)Nc2ccc(C)c(F)c2)C2CC2)s1
",3.10504,0.824441579363,3.005944266517768
"CC(C)C[C@H](C[NH+](C)C)NC(=O)N1CCSCC1
",0.304,0.7742782529610001,4.010013944321006
"CCCc1cc(NC(=O)NCc2ccc(F)c(C)c2)n(C)n1
",3.14182,0.8791789153659999,2.27130973801904
"COCC[C@@H](O)Cc1nc(C(C)(C)C)cs1
",2.3805,0.86359570588,3.0562171992193896
"N#CC1(N2CCN(C3(C#N)CCCCC3)CC2)CCCCC1
",3.05696,0.7771217299959999,3.0872315289000736
"Brc1ccc2nc(NCCOC3CCCC3)sc2c1
",4.4299,0.782093097743,2.276403613854185
"C[C@H](Br)C(=O)NCc1cccnc1
",1.4812,0.8248080452169999,2.4881620516974152
"Cc1ccc(NC(=O)C2CC=CC2)c(OCC(=O)N(C)C)c1
",2.36672,0.8501921480079999,2.2706855261653183
"Cc1cccc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)c1C
",4.57434,0.7366170273370001,2.064265453447206
"Cc1csc(S[C@H]2CC[C@](C#N)(NC(C)C)C2)n1
",3.3565,0.901855627086,4.115616855603754
"Cc1ccc(N2C[C@@H](C(=O)NCC(F)F)CCC2=O)cc1C
",2.42774,0.928263056321,2.718639505029193
"COc1ccc(S(=O)(=O)[N-]/N=C2/C(=O)Nc3ccccc32)cc1
",2.114,0.8712846432060001,2.98131113392058
"CC(C)[S@](=O)c1ccc(C(=O)NC[C@H](C)C[C@@H](C)O)cc1
",2.3394,0.812960928885,3.4312225644686887
"C[C@]12CC(=O)[C@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CCC(=O)O2
",3.085,0.6310117814790001,4.613371598227512
"COc1cc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(F)cc3s2)ccc1O
",3.3278,0.441473983253,3.3182632230172304
"COc1ccc(-n2c(C)cc(CN3CCN[C@@H](C(=O)N(C)C)C3)c2C)cc1
",1.96474,0.879061378871,2.93739703275738
"CCc1cccc(CC)c1NC(=O)c1ccsc1
",4.1252,0.845230645146,2.0074914440914617
"Cc1cccc(NC(=O)[C@@H]2CCC[NH+](CC(=O)NCC3CC3)C2)n1
",0.14962,0.71252328155,4.088757482470637
"C[C@H]1CCc2sc3ncnc(N4CCN(C(=O)c5ccco5)CC4)c3c2C1
",3.3715,0.666938191089,2.944351330712589
"CNC(=O)CCc1ccc(NC(=O)COc2ccc(C)cc2C)cc1
",2.99954,0.8056655312800001,1.8004795878249933
"CCc1ccccc1NC(=O)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1
",4.0837,0.773461399756,2.4480097001446666
"CCS(=O)(=O)CCC[C@@H](CBr)c1ccc(F)cc1
",3.5191,0.69725686545,2.857737021244084
"O=C1CC[C@@]2(CCC[NH+](CCn3cc(Cl)cn3)C2)CN1C1CCCC1
",1.7666,0.889666634272,4.917286371059792
"COCCOc1cc(C)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl
",3.54262,0.625081446539,2.7724922957471314
"C/C(=C/C(=O)NCC(C)(C)O)c1ccccc1
",1.977,0.7853584521170001,2.2084839731449044
"CCOC[C@@H]1CC[NH+](CC(=O)Nc2c(C)cc(C)cc2C)C1
",1.49166,0.8442636755609999,4.179198436231132
"O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(Br)cc1
",4.1432,0.713411382021,1.8332947144375105
"COc1ccc(/C=C2\Oc3cc(OC(=O)C4CC4)ccc3C2=O)c(OC)c1
",3.6354,0.445193774455,2.347849038761097
"CCOc1ccccc1NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
",2.3691,0.6434512060149999,2.3988604446497384
"CCCCCCN1C(=O)/C(=C/c2c(N3CC[NH+](C)CC3)nc3ccc(C)cn3c2=O)SC1=S
",2.11912,0.368991300958,3.4932653630159844
"COc1ccccc1CCNC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O
",2.8823,0.737714468355,2.4260341522904567
"COC(=O)[C@@H](NC(=O)CCc1cccc(C)c1)C(C)C
",2.24142,0.813276085499,2.2570624560543866
"COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(C)c1C
",3.29884,0.681698007916,2.4411620651248533
"CCN(CCC#N)C(=O)Nc1ccc(N(C)C)c(Cl)c1
",3.17348,0.894192211277,2.3225850261606684
"O=C(NCc1ccco1)[C@H]1CC(Cc2ccccc2Cl)=NO1
",2.9368,0.913233286684,2.9031605627215016
"CC(C)(Cc1cccc(Cl)c1)C(=O)OCc1cccnc1
",4.0471,0.753894433221,2.116920282752901
"CCn1nc(C(C)C)cc1C(=O)N1CCCC[C@@H]1C(=O)[O-]
",0.7709999999999999,0.8345595811450001,3.2884883917563865
"Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ccccn2)c1
",3.73742,0.73745243344,2.402386400192769
"Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc[nH]2)cc1
",3.17104,0.682872747249,2.291522390022797
"NC(=O)Nc1ccc(C(=O)NCc2cccc(OCC(F)F)n2)cc1
",2.1461,0.713625752908,2.2727521152975214
"COc1ccc(OC(F)F)c(CN(C)[C@@H]2CC[NH+](C)[C@@H](C)C2)c1
",1.794,0.867959491833,4.284394266460902
"Cc1ccc(C[NH2+]Cc2c[nH]nc2C)c(C)c1
",1.59856,0.830305251417,3.7439713895328635
"CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2)cc1
",3.89719,0.520904886289,2.1864877746381812
"Cc1noc(C)c1C(=O)N1CCC[C@H](c2c(C)c(=O)nc3n2CCC3)C1
",2.12256,0.826348743591,3.3530261325642625
"O=C(C[C@H](O)c1ccc(Cl)cc1)Nc1cccc(O)c1
",3.1078,0.800142704804,2.305682327849258
"C[NH2+]C/C(=C\c1ccc(Br)s1)C(C)C
",2.7432,0.865289528238,3.995052650469465
"CC(C)(C)c1cc(C(=O)NCc2nc(-c3ccncc3)no2)[nH]n1
",2.0822,0.7626213718289999,2.6014637994651317
"COc1ccc(NC(=O)N[C@H]2CCN(c3ccc(C)cc3)C2=O)cc1
",2.93062,0.891628048722,2.3695241879194033
"C[C@@H]1CCC[NH+]([C@@H]2CCC[C@]([NH3+])(C(=O)[O-])C2)C1
",-2.0256,0.621689168408,6.248236506011215
"Cc1ccc2occ(/C=N/NC(=O)CCC(=O)Nc3ccc(C(=O)[O-])cc3)c(=O)c2c1
",1.33392,0.441210872454,2.6755498574485514
"COc1ccccc1C1=NN(C(=O)CN2CCc3ccccc3C2)[C@H](c2cccc(F)c2)C1
",4.5703,0.5547964987590001,2.814519116317479
"Cc1nc([C@@H](NC(=O)[C@]2(C)CCCO2)c2ccc(Cl)cc2)no1
",2.80612,0.923270390385,3.518654409686266
"C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1
",4.0013,0.84566507802,2.9412202755599
"CC(=O)N1CCc2ccccc2[C@H]1C/C([O-])=N/S(=O)(=O)CCCF
",0.9706,0.569749457315,3.685949860923364
"O=C(Cc1n[nH]c(=O)c2ccccc12)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
",4.1143,0.295583329832,2.854961424009785
"COc1cc(C(C)=O)ccc1OC(=O)c1cc2cnn(C(C)C)c2nc1C
",3.75102,0.376623810908,2.3521525730646324
"N#Cc1cccnc1NCc1ccc(S(N)(=O)=O)cc1
",1.21278,0.889221396361,2.0675660701167136
"CCC[C@H]1C[NH2+]CC[C@]12CCC[C@H](C(F)(F)F)C2
",3.1087,0.7788931429350001,5.332204638749991
"CCC(CC)C(=O)N1Cc2nn(-c3ccc(C)cc3)c(-n3cccc3)c2C1
",4.24982,0.6533815015760001,2.7381936941057528
"CS(=O)(=O)N1CCC2(CC1)SCC(=O)N2c1ccccc1
",1.5181,0.8345467752,2.997131306736144
"NS(=O)(=O)c1ccc2c(c1)N(Cc1nc3ccccc3s1)CCC2
",2.8965,0.77363501154,2.3002040414482128
"CCOC(=O)[C@@H]1CCCN(C(=O)CCc2nnc(-c3ccc(C)cc3)o2)C1
",2.77932,0.721736055649,2.617883378411726
"CCNC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
",-0.33956,0.566117317939,2.2656185530111745
"O=C(NCc1ccccc1Cn1ccnc1)[C@@H]1CCCN(C(=O)c2cccs2)C1
",3.1615,0.671754486794,2.767000571626106
"CC(=O)Nc1ccc(N/C=C2/C(=O)NC(=S)N(C)C2=O)cc1
",0.8139,0.442906945549,2.3282610494944493
"CC[C@H](NC(=O)N1CCCC[C@@H](N2CC[NH+](C)CC2)C1)c1ccc(C)cc1
",1.84052,0.85113907457,3.853009337503808
"O=C(COc1ccc(Br)cc1F)NCC(=O)Nc1ccc(F)c(F)c1
",3.0001,0.752007376385,1.9539669552401904
"CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1C
",5.19594,0.298915187727,2.3684648193190143
"O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(Oc2ccccc2)cc1
",1.9813,0.574399531018,2.15249225869443
"Cc1ccsc1C(=O)N1CCCc2cc(F)ccc21
",3.78862,0.75181570443,2.182169456345031
"O=C(Cn1nc(-c2cccc(Br)c2)ccc1=O)Nc1cccc(Cl)c1Cl
",4.6183,0.5998984353010001,2.111443609590109
"Cc1cc([C@@](C)(O)CNC(=O)NCc2sccc2C)c(C)o1
",2.97326,0.7842946534190001,3.2980433511830385
"C/C(=N\O)[C@H]1C[C@H]2C=C(C#N)[C@@H]1[NH+](Cc1ccccc1)C2
",1.38988,0.505125150648,5.745151517586191
"Cn1[nH]c(CCNC(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2Cl)cc1=O
",2.4826,0.8656471577670001,3.4129706448933668
"COc1cccc(S(=O)(=O)NCC2CCN(S(C)(=O)=O)CC2)c1
",0.6451,0.816385411129,2.108328783962845
"Cn1cccc1/C=C1/SC(=S)N([C@@H](CCC(N)=O)C(=O)[O-])C1=O
",-0.3897,0.572109181319,3.589219022553242
"CC(C)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCC1
",3.6513,0.612397145124,2.187672544302904
"COc1cccc(NC(=O)CN(C)C(=O)CSc2ccc(F)cc2)c1
",3.0235,0.761107061778,1.9156380493634568
"CC(C)C[C@H](C)CC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
",3.4416,0.809483955091,2.7833840349601906
"O=C(CCc1cccs1)N1CCN(Cc2cccs2)CC1
",3.0866,0.834698716234,2.0913570199358915
"CC[C@H](NC(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1nccs1
",0.4999,0.833990438134,4.250952789550088
"CC[NH2+][C@@H]1CCC[C@@H]1CCSc1nc2ccccc2[nH]1
",2.7971,0.798611776934,4.036401026828572
"CC1=C(c2cccc(Br)c2)S(=O)(=O)N=C1NCc1ccccn1
",3.1068,0.8604950394959999,2.5970761043347816
"CCCOc1ncnc(Nc2ccc(C)cc2Br)c1N
",3.66212,0.8476875195379999,2.3192520591277006
"COc1ccccc1COC1CCN(C(=O)[C@@H]2CCCOC2)CC1
",2.6294,0.8283405716680001,2.648727523261025
"O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)Nc1ccc(Cl)c(Cl)c1
",4.3387,0.483523754311,2.956629518684384
"Cc1cccc(-c2nnc(COC(=O)C=C(C3CC3)C3CC3)o2)c1
",3.83462,0.577903579347,2.6300988673384342
"O=c1nc(NC2CCCC2)ccn1Cc1cccc(Br)c1
",3.4086,0.902667816453,2.236590909208965
"CCc1cc(OC(=O)CCc2c(C)nc3ncnn3c2C)ccc1Cl
",3.49514,0.503921608807,2.472961565846973
"N#Cc1c(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)sc2c1CCC2
",4.1860800000000005,0.350217730035,2.575260216635483
"CO[C@H](CNC(=O)c1ccc(-n2cc(C)cn2)cc1)c1ccc(F)cc1
",3.43732,0.723140471871,2.6340807932312518
"O=C1CCCN1c1ccc(S(=O)(=O)NCCn2ccnc2)cc1
",0.9884,0.865780781857,2.2523593533934143
"CCn1nc(C(=O)NNC(=O)c2cnn(C)c2-n2cccc2)c2ccccc2c1=O
",1.0154,0.498777329864,2.582030412828688
"CCOC(=O)c1cnc(SC)nc1Nc1cccc(F)c1
",3.2579,0.511013920188,2.1886410128702405
"C[NH+](C)[C@H](CNC(=O)Cc1coc(-c2ccccc2)n1)c1ccc(F)cc1
",2.0252,0.674149862228,3.373041819970168
"COc1ccc(OC)c([C@H](C)NC(=O)N(C)[C@H]2CC[NH+](C)C[C@H]2C)c1
",1.3293,0.851721136572,4.3504205634473285
"O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N/N=C/c1c(F)c(F)c(F)c(F)c1F
",2.5580000000000003,0.116660183123,3.986076832590713
"CCC(=O)N1CCc2cc(C(=O)N[C@@H](C)c3ccc(C)c(F)c3)ccc21
",3.92422,0.874223666571,2.5557748680753267
"CCCc1n[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(CC)n3)CCO2)n1
",0.5475,0.863727116898,3.342707936565123
"Nc1ccccc1-c1nc(-c2ccco2)no1
",2.5788,0.678873561098,2.1538044279944017
"Cc1cccnc1Nc1ncnc(NNC(=O)c2ccccc2F)c1N
",2.4018200000000003,0.520369691783,2.3676729406071133
"NC(=O)c1cc(Cl)ccc1NC(=O)C[C@@H]1CCCO1
",1.9465,0.890410973242,2.4410576748212343
"C[C@@H](Oc1ccccc1)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.8234,0.905842671523,3.1221495887505526
"Cc1ccc([C@H](O)CN2CC[NH+](CCO)CC2)cc1C
",-0.4703600000000001,0.709378675864,4.046047437739368
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1cccc(-c2ncco2)c1
",4.42736,0.529960745652,2.5281641048482757
"CC1(C)CN(c2ncncc2N)CCO1
",0.674,0.7477470647869999,2.7938221297929293
"O=C(NCCCCNc1cccc[nH+]1)c1cc[nH]n1
",0.8459,0.655286590422,3.751337954513528
"CC(C)[C@@H](C)SCC(=O)[C@H](C#N)c1nc(-c2ccccc2)cs1
",4.76408,0.6941291575480001,3.432872327585674
"O=C([O-])COc1ccc(N2CCCCC2)cc1
",0.8056,0.785662457787,2.1856913856082176
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1ccccc1CC(F)(F)F
",3.94864,0.8369769113750001,3.0407550465070106
"CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C\c1cccnc1)CO2
",2.6692,0.6864711685699999,2.9159870264892835
"O=C([O-])COc1cccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c1
",2.7096,0.728402669266,2.5615213756596567
"CNC(=O)c1cccc(NC(=O)N[C@H]2CCC[C@H](C)C2)c1C
",3.05482,0.793629312341,2.723441059181951
"COCCn1c(SCC(=O)NC2CCCC2)nc2ccc(Br)cc2c1=O
",2.9563,0.5246346234179999,2.2175114021455737
"COc1ccc(Cl)cc1N1C(=O)[C@H]2C[C@@H]1C[NH+]2Cc1cc(OC)c2c(c1)OCO2
",1.6585,0.8080245165809999,5.000408555993099
"c1csc(Cc2noc(C3C[NH2+]C3)n2)c1
",0.3825,0.834585966824,3.5798537481745463
"CCOc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccccc3C)C2=O)cc1
",2.70272,0.791248579759,2.6822977718661907
"Cc1n[nH]c(Cc2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)n1
",2.83252,0.531176506307,2.4327639864400776
"CC[C@@H]1CCc2c(sc(=O)n2CN(C)Cc2ccc(OC)cc2)C1
",3.5228,0.783969923132,3.032743793461412
"CC[C@@H]1CC[C@H]([C@]2([NH3+])C[C@@H]2C)C1
",1.8332,0.655730548972,4.527824067411554
"COc1ccc(C(=O)N[C@H](C)[C@@H]2CCCC[NH2+]2)cc1O
",0.635,0.770561515773,3.8849328623659143
"COC(=O)c1cc(C[NH+]2CCC[C@@H]2C(=O)Nc2nccs2)c(C)s1
",1.4856200000000002,0.7942987786910001,4.413093455321316
"Cc1ccc(C(=O)OC[C@H]2COC(C)(C)O2)c(F)c1
",2.4424200000000003,0.789567619517,2.734066807343284
"CCC[NH+]1CCCN(Cc2cn(C)nc2-c2ccncc2)CC1
",0.9827,0.90691340766,3.99376683930077
"Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1
",3.81442,0.52333352842,2.1885624824968346
"CCCCc1cn(C2CC[NH+](C[C@@H](C)CC)CC2)nn1
",1.8866,0.832186549152,4.327701457403914
"C=C(C)C[C@@H]([NH2+]C)C(CC)(CC)c1ccccc1
",3.2724,0.699288562208,3.843936393300599
"Cc1nc(C)n([C@H]2CCCN(C(=O)c3csc(CC(C)C)n3)C2)n1
",3.02724,0.843320693522,3.1498022354145436
"OCC1(C[NH+]2C[C@@H]3CCC[C@H](C2)C3O)COC1
",-1.329,0.607300633872,5.940821786686884
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1C
",3.67108,0.641482908464,2.883944990443352
"Cc1cc(C)cc(OCc2nc3c(C)cc(C)cc3[nH]2)c1
",4.37558,0.740291359127,2.2248522253865364
"COCCCNS(=O)(=O)c1ccc2ccccc2c1
",2.1546,0.827199242916,1.7690156101911825
"COc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1
",1.5302,0.637343776589,1.9103133228639635
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccncc1
",2.0973,0.931788425494,2.4766125567315895
"CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1
",2.0024,0.522849816183,3.399069098844558
"O=C(N[C@H]1CCc2ccc(F)cc21)N[C@@H](CO)c1ccc(Cl)c(F)c1
",3.6383,0.7530964890340001,3.0713861602939776
"O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
",4.0291,0.672070187683,2.1023881156841746
"Cc1ccc(C)c(/N=N/c2c([O-])c3ccccc3oc2=O)c1
",3.89884,0.513254955703,2.861832786467154
"COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
",4.6286,0.59376391547,3.0969561762343187
"Cn1cnc(C[NH2+]C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
",0.5256,0.897108059922,3.9376110434907305
"C[C@H](CC#N)Sc1ccccc1NC(=O)N(C)[C@H](C)c1ccccn1
",4.70078,0.7296043470829999,3.2958560504038683
"COC(=O)CCSCc1ccc(Cl)c(Cl)c1
",3.7897,0.587392373567,1.9848313424811987
"COc1ccc(OC)c(-c2ccc(N3CCC[C@@H]([NH3+])C3)nn2)c1
",1.3715,0.932045391911,3.162282004732353
"CCCC(=O)Nc1sc2c(c1C(=O)OC)CC(C)(C)[NH2+]C2(C)C
",2.4065,0.827764002566,3.3737430516623585
"CCCCNC(=O)N[C@H](C)c1ccccn1
",2.2419,0.7509242352,2.3626484693446153
"O=C(Nc1ncccn1)c1ccc2c(c1)OCO2
",1.4576,0.8725018334,1.960018038473773
"C[C@H]1CN(Cc2ccccc2C[NH2+]Cc2cn(C)nc2C(C)(C)C)C[C@@H](C)O1
",2.5904,0.829265783375,4.021972477233083
"COc1ccc(Cl)cc1C(=O)N[C@@H]1CCCc2c1cnn2C
",2.8895,0.938477028248,2.6672130286023936
"NC(=O)[C@@H]1CN(CC(=O)Nc2nc(-c3cccs3)cs2)CCO1
",0.9962,0.8482912384319999,2.8818575292078776
"Cc1cccc(NC(=O)NNC(=O)Cc2ccc3ccccc3c2)c1
",3.54362,0.626489274121,1.8765166207920263
"Cc1ccc(-n2cnnc2S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c(C)c1
",3.97394,0.5257183221589999,2.9430054563338035
"Cc1c(NC(=O)[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2
",2.30852,0.912476030059,3.1173463388382703
"COc1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
",4.0221,0.68343298508,2.065854186650826
"C[C@@H](C[NH+]1CCCCCC1)NCc1noc(C2CCCC2)n1
",1.6642,0.8461232952709999,4.152102877810258
"C#CC[C@@H](C)OC(=O)[C@H](C)NC(=O)CC1CCCCC1
",2.4165,0.5998968298340001,3.2637790711571233
"Clc1ccc2c(c1)CCCN2
",2.6981,0.623972865775,2.0578032209126143
"[NH3+]C1CCN(CC(=O)N2CCO[C@H](CC(=O)[O-])C2)CC1
",-2.9399,0.6213268434579999,3.9040378223547516
"Cc1[nH]c2ccccc2c1C(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1
",3.16352,0.674089608539,3.0029154601907795
"Cc1ccc(-n2c(S[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nnc2N2CCCCC2)cc1
",5.37752,0.184591346757,3.008282175597492
"CC(C)(CNC(=O)c1ccc(CCl)cc1)S(C)(=O)=O
",1.9784,0.8505776944,2.368023712755287
"Cc1c(C(=O)O[C@H]2CC[C@@H](S(C)(=O)=O)C2)oc2c(Cl)cccc12
",3.51712,0.76848126562,3.403204367420839
"OC[C@H]([NH2+]Cc1cccc(C2CC2)c1)c1ccccc1
",2.361,0.8295746012649999,3.396617805302838
"COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N(C)c2ccccc2F)c1
",4.9722,0.414252009086,2.265125901313942
"COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1
",1.6167,0.323703767591,4.296357048770199
"COc1cccc2cc(C(=O)N3CCO[C@H](c4ccc(F)c(Cl)c4)C3)oc12
",4.4476,0.635194543035,2.8133730887014377
"O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
",4.1594,0.640457103002,2.4987146707416272
"CCC1CCC(n2c(=S)[nH]c3c(C)nn(CC)c32)CC1
",4.36501,0.817365063671,2.952691344841988
"COc1cc(/C=C/C(=O)N[C@@H](C)c2nc(C)cs2)ccc1OC(C)C
",4.1379199999999985,0.7251972275190001,2.782598454253192
"COC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)cc(C(=O)OC)c1
",3.21222,0.8195815660860001,1.8191696308254703
"C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1=O
",3.8882,0.8861424291590001,2.5902025050950708
"CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(F)c(F)c1)C2
",3.3421,0.565453596914,2.434610062789329
"COC(=O)[C@H](C)S[C@@H]1N=N[C@H](Cc2cc(=O)[nH]c(=O)[nH]2)N1c1ccc(F)cc1
",1.6216,0.7084783899320001,4.290501260465877
"COc1ccc(OC)c(COC(=O)[C@@H]2CCOc3ccccc32)c1
",3.3133,0.774323011728,2.5709579484879725
"CC(C)CC(CO)(CO)Cc1sccc1Br
",3.0702,0.8376731317589999,3.0497516953841113
"CC(C)(C(=O)N1CCC[C@H](COc2ccccc2)C1)c1cccc(C#N)c1
",4.15348,0.771655360325,2.7105734883018364
"Cc1ccc(N(C(=O)c2cccs2)[C@@H]2C=CS(=O)(=O)C2)cc1Cl
",3.66742,0.808902104577,3.157146930431653
"Cc1cc(C)c(-c2cc(NC(=O)CSc3nc(C4CC4)n[nH]3)n(-c3ccccc3)n2)cc1C
",5.19086,0.358066383209,2.6740300797680057
"O=C(c1cc(Cl)c2ccccc2c1O)N1CCCC[C@H]1c1ncc[nH]1
",4.2893,0.6905082784119999,2.912948537865232
"CCN(C(=O)c1cnc2ccc(C)cn12)c1ccc(C#N)cc1
",3.1811,0.7355269056899999,2.4728548025596333
"Cc1ccc([C@@H](C)NC(=O)C[S@@](=O)Cc2cccc(C(N)=O)c2)cc1C
",2.52844,0.781303118828,3.010986113008329
"COc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
",2.2554,0.555118321144,2.1144593626477377
"CC(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccc(C)cc2)N2CCOCC2)cc1
",2.54942,0.7192310540829999,2.5264794568673192
"COc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)OCCO3)c2ccccc2)cc1
",4.0032,0.586788977986,2.466945236060217
"C[NH2+][C@@H]1[C@@H](CN(CCO)C(C)C)CCC1(C)C
",0.6871,0.733057241636,4.494677549913934
"COC(=O)[C@@H]1C[C@@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
",2.5299,0.8356664608390001,3.0660705043608214
"Cc1cc(Oc2cccc(-c3nnco3)c2)nc(C)n1
",2.93574,0.720145114141,2.4505401985744597
"Fc1cccc(OCc2cc(Cl)cc3c2OCOC3)c1F
",4.0637,0.8236085007420001,2.390953620432171
"Cc1ccc(S(=O)(=O)Nc2ccc(Sc3ccc(C(=O)NC4CC4)cn3)cc2)c(C)c1
",4.5426400000000005,0.524154184588,2.2916867274750765
"COc1ccc(NC(=O)CSc2[nH+]c(C)c(C)n2CC(C)C)cc1
",3.3144400000000003,0.767250898688,2.9296314053886188
"O=C(NNC(=O)c1c[nH]c2ccccc2c1=O)c1ccc(S(=O)(=O)NC2CC2)cc1
",1.0436,0.458175108275,2.1922168898810472
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc2c(C)n[nH]c2c1
",4.0652599999999985,0.55497705844,2.335145192607252
"Cc1cc(NC(=O)NC(=O)c2ccccc2N)ccc1Oc1ncc(Br)cn1
",3.88392,0.510758275744,2.3523707384309205
"CC[NH2+]Cc1c[nH]c([C@@H]2CN(C)CCO2)n1
",-0.5039,0.754583622253,4.778581646602138
"O=C(Cc1noc(-c2cscn2)n1)Nc1ccc2c(c1)OCCO2
",2.1455,0.776549025958,2.5812965092987934
"O=C1O/C(=C/c2ccccc2)c2ccc([N+](=O)[O-])cc21
",3.2633,0.467598426192,2.2344469694805067
"CC1CC[NH+]([C@H](CNC(=O)Cc2ccc[nH]2)C(C)C)CC1
",1.0128,0.730131761774,4.3922251789656075
"COCCNC(=O)NC[C@H](c1ccccc1)N1CCOCC1
",1.0055,0.748397928881,2.4540908511830395
"Cc1cccc([C@H](C)[NH2+][C@@H](C)Cn2ncc3ccccc3c2=O)c1C
",2.72644,0.774922565719,3.6797446218324388
"CCC[C@@H](CS)CN(C)C[C@@H]1CCC[NH+]1C
",0.9414,0.643462104965,5.26920321858565
"COc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)c([N+](=O)[O-])c1
",3.9087,0.494123914002,1.9996123691276784
"CCOc1ccc(-c2cc(Cl)ncn2)c(Cl)c1
",3.8491,0.768556964106,2.1085675433790168
"Cc1cc(NC(=O)C[NH2+][C@H](C)[C@@H](C)n2cccn2)no1
",0.33112,0.8147503950220001,4.237359510717564
"CC(C)c1csc(CCNC(=O)c2ccccc2C(=O)c2ccccc2)n1
",4.47,0.590456396021,2.1125147730268328
"COc1ccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1
",4.3525,0.601838144182,3.200154754615351
"CC(C)(C)NC(=O)c1cccc2c1N[C@@H](c1cc(Br)ccc1O)[C@@H]1CC=C[C@H]21
",5.5095,0.5238632578710001,3.5937645740753448
"COc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)c(OC)c1
",3.2265200000000003,0.672270025319,2.068872415384474
"CCc1noc(CC)c1CC(=O)N1CCC[C@H]1c1ccc(OC)cc1
",3.7142,0.7802308581,2.9035410893278533
"CC(=O)N1CCC(COc2ccc(C(=O)NC(C)C)cc2)CC1
",2.4621,0.906549480437,1.9082688595122936
"C[C@H]1CC[C@@H](C)CN1C(=O)Nc1cc(C#N)ccc1Cl
",3.86398,0.8265256227910001,2.9642892809473342
"O=C1CC[C@@H](CNC2=[NH+]CCCCC2)N1
",-1.0923,0.5706045031220001,4.402847728184813
"COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Cl)ccc1OC(F)F
",3.8641,0.554554880881,3.216257121007604
"O=C(Cc1ccon1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",1.6403,0.5590093993249999,2.644947466586016
"O=C(NC[C@@H](O)Cc1ccccc1)c1ccc(OC(F)(F)F)cc1
",2.9186,0.843402144774,2.317910846206736
"C/C(NCCc1c[nH]c2ccccc12)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O
",3.16542,0.444976369752,2.4296917702947525
"Cc1nn(C[NH+]2CCC3(CC2)OCCO3)c(=O)c2ccccc12
",0.08422,0.875868309475,4.026538825523502
"C[C@H]1C[C@H]([C@]2(O)CCCCC2(C)C)CC[C@H]1C
",4.39,0.687547104406,3.8836735443660135
"O=C(CCl)Cc1ccc(-c2ccccc2)cc1
",3.704,0.728912030647,1.679074745105865
"CN(C(=O)CN1CC[NH+](CCCO)CC1)[C@H]1CCCc2ccccc21
",0.1053,0.788995590132,3.9331850763267706
"N[C@@H](C[NH3+])c1cccc(-c2ccccn2)c1
",0.9903,0.8111615202979999,3.0428458606489617
"CCn1cc(C(=O)N[C@H](C)CN2CCOCC2)c(C)n1
",0.66192,0.876141424354,2.7572350751020056
"COc1ccc([C@@H](CO)[NH+](C)C/C=C/c2ccc(C#N)cc2)cc1
",1.82838,0.8227410933849999,3.8212457177647536
"O=C(NCCCn1cnc2ccccc21)N1C[C@H]2CCCC[C@H]2C1
",3.258,0.8625676660870001,2.9910784849561374
"Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)c(Br)c1
",5.13102,0.372418771498,2.168372175974264
"O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1=O)c1cnc(C2CC2)s1
",2.834,0.902327639549,3.1273743070960025
"CC(C)[C@@H]1CC(=O)NC(=O)[C@H]1c1cccc(F)c1
",2.228,0.818964510864,3.180611574599045
"N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])COCc2ccccc2Cl)cc1
",2.01708,0.544777558616,2.8421158515612586
"CCCNc1cccc(CN2CCO[C@@H](C)C2)[nH+]1
",1.5433,0.869361735609,3.9985196803432266
"CN(C)C(=O)c1ccc(F)c(NC(=O)Cc2c[nH]c3ccc(F)cc23)c1
",3.3291,0.7386074337190001,2.120879489463661
"Cc1cc(NC(=O)c2cccnc2)n(CCC#N)n1
",1.7525,0.908400753249,2.325482276857852
"O=C(NC1COC1)[C@@H]1Cc2cc(Cl)ccc2O1
",1.1585,0.871331087842,2.8000138835291453
"CCNC(=O)N1CCN(CC(=O)NCCOc2ccccc2)CC1
",0.5287,0.727648333831,1.8826802956288144
"CN(C[C@@H]1CCC[NH+]1C)c1nc2c(s1)CCC[C@@H]2O
",0.6261,0.869824754936,5.020967905876055
"Cc1ccc([N+](=O)[O-])c(NCC[NH+](C)C(C)C)c1
",1.23822,0.598332779299,3.7310434969112727
"Cc1ccccc1N(CC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)S(C)(=O)=O
",3.65722,0.76375739886,2.620961077120482
"O=C(CCC1CCCC1)N1CCN(S(=O)(=O)CCC2CC2)CC1
",2.2309,0.7145717298100001,2.2948422581809336
"COc1ccc(NC(=O)NC[C@H](C)Cn2nc(C)cc2C)cn1
",2.36134,0.8575017637119999,2.7836166419701165
"Cc1ccc2nc(-c3ccc(NC(=O)C(=O)N[C@@H]4C[C@@H]4C)cc3)sc2c1
",3.73482,0.674910832964,2.878536685145047
"CC[C@@H](NC(=O)NCCC1=CCCCC1)c1ccncc1
",3.7224,0.761194626347,2.8175716598256777
"Cc1cc(S(=O)(=O)[N-]c2cccc3[nH]ccc23)sc1C(=O)[O-]
",2.29542,0.791400561252,3.8491606837945755
"Cn1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c(C(C)(C)C)n1
",2.9344,0.7144229600130001,2.492666710278769
"COC(=O)[C@@H](F)CN1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1
",-0.4292,0.7006325392049999,4.648811466238588
"O[C@@H](c1ccc(F)c(F)c1)[C@@H]1CN2CCC[C@@H]2CO1
",1.8614,0.895030273296,3.5296345725427205
"O=C([O-])C(=O)/C(=C/c1cnn(Cc2ccccc2Cl)c1)c1ccc2ccccc2n1
",2.9926,0.352286696155,2.7965006874787988
"CO[C@@H](C(=O)NCC1(c2ccccc2)CCCC1)c1ccccc1
",4.0023,0.84148819515,2.5775345562280587
"Cc1ncc(CNCc2cccc(-n3cccn3)c2)n1-c1ccccc1
",3.65622,0.565697368895,2.3963172017513727
"C[NH+](C[C@@H](O)c1cccc(Cl)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",0.8538,0.853494135406,4.530213424006737
"CS(=O)(=O)N1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1
",1.5956,0.843278449355,2.6190073759783825
"O=C(N[C@H]1CC(=O)N(CC(F)(F)F)C1)[C@H](O)c1ccccc1
",0.9994,0.882845696113,3.0619889406447514
"Cc1ccc(-c2ncco2)cc1NCc1ccccc1OCC(=O)N(C)C
",3.72912,0.671241728715,2.3284392485513092
"COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)CCC(=O)[O-])CC2
",1.6162,0.503493147877,3.0708916541672795
"Cc1nn(C)c(C)c1CC(=O)NCc1ccc(-c2ccccc2C#N)cc1
",3.43452,0.743644662601,2.124404909206444
"CSc1nc(C)cc(C(=O)NC(C)C)n1
",1.64512,0.632723324415,2.265188503419301
"COC(=O)[C@H](C)[NH+]1CCCCC1
",-0.3833,0.596637393988,4.7604236533062165
"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C
",1.15352,0.597222045682,2.0166092633408272
"CC(C)NC(=O)C1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1
",3.31808,0.902655127488,2.2689757625699016
"CCC[C@H]([NH2+]Cc1ccc(C)cc1)c1ccccc1
",3.59982,0.7905297655269999,3.2083324340242965
"Cc1ccc(CNC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)cc1
",1.85932,0.54886023878,2.6734331049514695
"C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21CC
",3.8826,0.721835052868,4.55199907098174
"CN(Cc1csc(Br)c1)C(=O)NCc1cccc2cccnc12
",4.4004,0.6872641830159999,2.3734062065402672
"C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",1.9165,0.412589453068,2.773483578211927
"C[C@H]1CCC[C@@H](OCC(=O)NCCN2C(=O)CCCC2=O)C1
",1.237,0.757836874446,3.074027724763857
"C[C@H](O)CCC(=O)N[C@@H](C)c1ccc(NC(N)=O)cc1
",1.5154,0.640143427539,2.6930785583366124
"C=CCN(Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12)[C@@H]1CCS(=O)(=O)C1
",1.29022,0.647209123882,3.3550799090874133
"CN(Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
",4.8409,0.4484686712780001,2.5687364761771043
"Cc1n[nH]c2ncc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc12
",1.54302,0.472676933693,2.3781395000010686
"COc1cccc(-c2cn[nH]c2C2CCN(Cc3[nH+]ccn3C)CC2)c1
",2.6175,0.7654723861589999,3.2896056028239844
"c1cc(-c2ccnn2Cc2ccc3c(c2)OCCO3)ccn1
",2.7646,0.740620809636,2.274862518025918
"C[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCc2ccccc21
",4.128,0.740498207271,2.4439914432216625
"CC1CC[NH+]([C@@H](CNC(=O)N2CCN(c3ccccc3)CC2)C(C)C)CC1
",1.8576,0.8324495499369999,3.6838897720181207
"CC[C@@](C)([C@H](NC)c1cccc(OC)c1)[NH+]1CCCCC1
",2.1932,0.842550455532,4.293159099587688
"CCC1(CC)CC[NH+](C[C@H](C#N)NC2CC2)C1
",0.72558,0.725712609651,5.01670975940657
"COCc1c(C(=O)[O-])sc2ccccc12
",1.4112,0.7951859185369999,2.671161690232488
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)[C@@H]1C[C@@H]1c1c(F)cccc1F)CC2
",1.3463,0.883278662173,5.443543123235216
"C/C(=C/C(=O)Nc1ccc(CC[NH+](C)C)cc1)c1ccccc1Cl
",3.069,0.767236568069,2.8433081197190653
"Cc1nccn1-c1ccc([C@@H](C)NC(=O)CCc2ccc(F)c(F)c2)cc1
",4.26892,0.676639392861,2.6017816643363267
"CC(C)NC(=O)CCNC(=O)Cc1ccc[nH]1
",0.5881,0.689906552811,2.3096246833135505
"COc1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1OC
",2.1403,0.6896425302660001,2.1198568309688905
"Cc1ccc(S(=O)(=O)CCCOc2ccc(-n3cncn3)cc2)cc1
",2.81852,0.60395997244,2.0872781592535645
"CC(C)N(Cc1ccccc1)C(=O)C[C@@H]1SC(N)=NC1=O
",1.7704,0.905866808394,2.8401159221207597
"N#Cc1cnn2c1N[C@H](C13CC4CC(CC(C4)C1)C3)C[C@H]2C(F)F
",3.96158,0.8609881727600001,5.449595951980159
"CN(Cc1ccccc1F)C(=O)C(=O)Nc1ccc(NC(=O)C2CC2)nc1
",2.1663,0.7919647610510001,2.24700473106879
"O=C1CCN(C2CC2)c2ccc(I)cc2N1
",2.6022,0.8017951445110001,2.505074629194485
"C[C@H]1CN(Cc2ccccc2NC(=O)[C@@H](C)Oc2cccc(C=O)c2)C[C@H](C)O1
",3.5143,0.709027835587,3.1583930145794556
"C[C@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1Cl
",3.2066,0.753528646161,2.6737921320850373
"Cc1cc2c(c(=O)n1CCc1ccccc1)[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2
",3.1188,0.48970674094,3.219875740038997
"CON(C)S(=O)(=O)c1ccccc1N
",0.4507,0.600148468648,2.1538065732181253
"Nc1ccncc1C(=O)c1c(F)cccc1F
",2.173,0.812600521381,2.19598016612861
"CCN(CC)c1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
",4.7412800000000015,0.731887693592,3.3092180982492034
"C[C@@H](c1ccccc1)N(C)C(=O)C[C@@H](O)c1ccc(Cl)cc1
",3.9831,0.874098373769,2.6743371499764024
"COCCCC[NH2+][C@H]1CS[C@H](C)C1
",0.8704,0.659820829546,4.9504288469803335
"CC(C)C(=O)NCC[NH+](C)Cc1ccco1
",0.0665,0.739081409123,4.003037909904053
"Cc1cccc(C)c1CC[NH2+][C@H](C)c1c(C)nn(C)c1C
",2.52088,0.8989373855130001,3.7068171366956575
"COCC1CCN(C(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@@H](C)C2)CC1
",1.6904,0.846164283948,4.128155631302379
"O=S(=O)(Cc1ccccc1)N[C@H](c1ccc(Cl)cc1)C1CC1
",3.9107,0.8406943956749999,2.4429567010589697
"COc1cccc(CNC[C@]2(c3cccc(F)c3)CCOC2)c1
",3.2822,0.872196336597,2.7269594914247666
"C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC
",4.0173,0.548123430264,2.955584493354648
"Cc1cccc(N2C(=O)C[C@H](c3ccccc3)C3=C2COC3=O)c1
",3.32642,0.783406710129,2.7266609585214163
"CCCOc1ccc(Oc2cncc(CCl)n2)cc1
",3.7965,0.731283278286,2.1827037686993425
"CC[NH2+][C@@H]1CCCC[C@@H]1c1cc(C)cc(F)c1
",2.74362,0.826455396607,4.031386396067782
"O=C1CO[C@@]2(CC[NH+](Cc3ccccc3)C2)CN1
",-0.6396,0.761047297881,5.019493354679863
"COc1ccc(CN2CCN(C3=[NH+]CC(C)(C)S3)CC2)c(OC)c1
",0.7834,0.88333934469,3.1346771478814213
"CC1(C)c2ccccc2N(CCO)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2
",3.4868,0.660951742346,3.7002571276142837
"CN(C)c1nc(N2C[C@@H](C[NH+](C)C)[C@@H](CO)C2)c2c([nH+]1)CCCC2
",-0.9703,0.763274201698,5.213776355301055
"Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1
",2.2126200000000003,0.6923283059800001,2.4816768599340744
"CCOc1ccc(NC(=O)c2c3c(cn(-c4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1
",4.6436,0.611200939604,2.4096955885497824
"O=C(NCCSC1CCCCC1)Nc1cccc(Cl)c1
",4.5274,0.750022832107,2.104016325895417
"[NH3+]CCc1ccccc1CN1CC[NH+]2CCCC[C@@H]2C1
",-0.276,0.8060065612010001,4.80973218719363
"CN(C)c1nc(Br)cn2ccnc12
",1.5578,0.7660907904500001,3.0266320577011343
"CCn1c(SCC(=O)Nc2cccc(Br)c2)nc2ccccc21
",4.5495,0.621977018986,1.888341870875932
"CSc1ncccc1C(=O)N1CCC(CNC(=O)NCc2ccc(Cl)cc2)CC1
",3.8085,0.659678891771,2.229402085562004
"CC(C)c1ocnc1CS(=O)(=O)Cc1noc(C2CCCCC2)n1
",3.3437,0.770374175598,3.0951382338542714
"CC(C)(C)C(=O)C[NH+]1CCC2(CC1)NC(=O)c1ccccc1N2
",0.8321,0.769372246896,4.232173132354731
"O=C(NCc1cccnc1OC1CCCC1)Nc1cccc(C[NH+]2CCCC2)c1
",2.9034,0.6696782207940001,3.267146137979186
"O=C(NCc1ccc(Cl)cc1)c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1
",4.9653,0.560604212074,2.7286562055845534
"Cc1cccc(-c2ccc(C(=O)Nc3ccc(-c4nccs4)cc3)c(=O)[nH]2)c1
",4.72612,0.5081715947659999,2.211540877995997
"Cc1ccc2nc(NCCCNS(=O)(=O)c3ccc(Cl)c(F)c3)c(C#N)cc2c1
",3.9879,0.531022962665,2.447746972803277
"C/C(=N\NC(=O)COc1ccc(Cl)cc1C)C(C)(C)C
",3.56542,0.665478248461,2.235739598003919
"O=C(N[C@H](c1ccccc1)c1cccnc1)c1ccccc1F
",3.7401,0.7745983025579999,2.2337677577852717
"O=C(Nc1nnc(Cc2ccccc2)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.2596,0.706589211249,2.5791089061803127
"COCCO[C@@H](C)C(=O)N1CCC(OC2CCCCC2)CC1
",2.3782,0.677572338299,2.835476977556665
"Cc1cccc(N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.7627200000000003,0.910565907558,2.9423547017576013
"OCc1cncc(-c2ccoc2)c1
",1.8339,0.762058993064,2.3864106002112546
"CCc1nn(C)cc1C(=O)N[C@H](COC)c1ccco1
",1.693,0.879066223117,3.1213839762009057
"Cc1cc(C)c(CNC(=O)N[C@@H]2C[C@@H]2c2ccc(C)c(C)c2)c(=O)[nH]1
",2.96388,0.793365840853,3.1631890269924963
"COc1ccc(Cc2nccc(C3(c4ccccc4Cl)CC[NH2+]CC3)n2)cc1
",3.3727,0.707523370873,3.2597713345313317
"COc1cc(CN2CC[NH+](C[C@H]3CCOC3)CC2)c(-c2ccccc2)cc1OC
",2.1078,0.779386954649,3.6343497118975967
"Cc1ccc(F)c(C(=O)NN2CCCCC2)c1
",2.2648200000000003,0.855717979799,2.035797351071325
"Cc1cc(C[NH2+]Cc2ccccc2F)ccc1F
",2.53682,0.854512629709,2.941667009702323
"O=C(NCc1ccc(-c2ccccc2)cc1)c1c[nH]c2c[nH+]ccc12
",3.579,0.576394141101,2.7340593442847503
"O=C(CSc1nc2ncc(Cl)cc2[n-]1)N1CCCCCCC1
",3.1252,0.7946056265829999,3.3184885014175265
"O=C(COc1ccccc1)N1CCN=C1SCc1ccc(Cl)cc1
",3.8504,0.787126495903,2.1763165402537545
"N#Cc1cccc(COc2cccc([N+](=O)[O-])c2)c1
",3.04548,0.613220054941,1.8602104819860568
"O=C(Nc1ccc2c(c1)nc1n2CCN(c2ccccc2)C1)c1cccc(Br)c1
",5.0713,0.4579237063710001,2.182395600254255
"Cc1cc(C(=O)NCC2(O)CCSCC2)c(C)n1Cc1cccs1
",3.20264,0.8437222122849999,2.76014683113934
"Nc1cc(C(=O)[O-])[nH+]c2ccccc12
",-0.4004,0.685342066925,4.045068751372612
"CSc1nnc(NCc2cccnc2)nn1
",0.9956,0.801658888351,2.505871552271408
"Cc1ccc2c(c1)CCN2C(=O)CCn1nc([O-])c2ccccc2c1=O
",1.75792,0.727818283611,2.629881672415843
"COC(=O)c1ccc(COC(=O)c2ccc(F)cc2)cc1
",2.9693,0.803719918602,1.5244457064817143
"COc1ccccc1CN1C(=O)C(O)=C(c2ccccc2)[C@@H]1c1ccc(Br)cc1
",5.5105,0.542256780972,2.5561027468428072
"O=C1CCc2cc(OCCNCc3nc4c(s3)CCC4)ccc2N1
",2.6851,0.7884778037160001,2.5567673652034517
"CN(Cc1ccccn1)C(=O)N[C@H]1CCCN(c2ccccc2Cl)C1
",3.5454,0.887338897507,2.603888922480616
"CNC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1C
",2.10812,0.6653897440550001,2.107315664879064
"Cn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
",4.6148,0.6802755495209999,1.9904139279063615
"COc1ccc(C[C@H](C)CN(C)C(=O)Nc2cnn(C(C)(C)C)c2)cc1
",3.9892,0.819518666597,2.935201249440441
"C[C@@H](NC(=O)CN(C)c1ccc(N(C)C)cc1)c1ccc(F)cc1
",3.2053,0.870562521039,2.4405386721121736
"NC(=O)c1ccc(SCC(=O)N2CCCc3ccccc32)c([N+](=O)[O-])c1
",2.7652,0.491223376534,2.2488657381464847
"CCCc1c(C(=O)NCC(C)(C)O)nnn1-c1cccc(Cl)c1
",2.3739,0.8489173540530001,2.430726586160647
"COc1ccc2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)[nH]c2c1
",2.9265,0.7631395256829999,2.15090123108531
"CC(C)(C(=O)NCCc1c[nH]c2cc(F)ccc12)S(=O)(=O)c1ccc(Br)cc1
",3.9807,0.555823917667,2.4314906615457796
"CC(=O)NCc1cn2ccsc2n1
",1.0319,0.7883759753020001,2.502077587846664
"Cc1ccc(CN(C[C@@H]2CCCO2)C(=S)Nc2cccc(Cl)c2)cc1
",5.02642,0.7112863678069999,2.5177350763267707
"C[C@@H]1CC[C@@H](CO)CN1C(=O)/C=C/c1ccc2c(c1)OCO2
",2.0479,0.8723199271200002,3.1342956439414547
"CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccco3)ccc2[nH+]1
",4.05342,0.657387437656,3.3241465372807086
"COC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
",3.5473800000000004,0.187713531126,2.3695613048733666
"Cc1nc(CNC(=O)N[C@H](C)c2csc3ccccc23)no1
",3.15312,0.763904359858,2.909701153380841
"O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",4.5618,0.586591417664,2.233945044662663
"C[NH2+]C[C@@H](C)[C@@H](C)[NH+]1CCCC(C)(C)CC1
",0.2992,0.706687706576,5.966855511641432
"CC(C)NC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1ccnn1C
",4.4005,0.6146257616040001,3.093455201095183
"COc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1OC(F)F
",2.5971,0.8439907585459999,2.5410790335651736
"CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)Cc2ccon2)cc1
",3.8783,0.8358767293089999,2.8185325480352037
"Cc1ccc([C@H]2C[C@@H]2C(=O)N(C)Cc2nccn2Cc2ccccc2)s1
",4.06342,0.6362626808699999,3.2033690729216544
"CCc1nn(C)c(CC)c1C[NH+](C)Cc1nc(C)cs1
",1.52472,0.8846576658930001,4.241644320856252
"CC(C)CC(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1
",2.9862,0.811398132961,2.5215930709816203
"CC(C)OC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
",3.6556,0.605078783176,2.419876202382671
"Cc1nc(C[NH+]2CCN(C(=O)c3cn(C[C@@H]4COc5ccccc5O4)nn3)CC2)cs1
",0.42392,0.631031887925,4.026058000219137
"CN[C@@H](C#N)c1ccc(C)c(F)c1
",1.9182,0.754995063998,2.7979652385106033
"[NH3+][C@H]1CCC[C@@H](c2nc(-c3ccc(F)cn3)no2)C1
",1.5388,0.8991733817219999,3.8489164150944
"CC[C@H]1CCC[C@H]([C@H]([NH2+]C)[C@@H]2CN(C)CCO2)C1
",1.0952,0.825541638919,4.63134221932595
"N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
",3.5650800000000005,0.363146562075,2.3978008606234464
"CCOCc1cccc(CNC(=O)c2cccc(NC(N)=O)c2)c1
",2.6437,0.727014803513,1.868485066433456
"Cc1nnc([C@H](C)N2CCC[C@@H]2c2c(C)nn(C)c2Cl)o1
",2.9714400000000003,0.8635508294840001,3.6875218564100583
"C[C@H](NC(=O)NC1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
",2.5491,0.7002847366580001,2.6813539006335887
"COc1ccccc1[C@H]1CCC[NH+]1Cc1cn(CCC(N)=O)c2ccccc12
",2.4453,0.663162241591,3.9332352648727937
"CCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
",3.5398,0.782416479914,1.9530706099340092
"COc1cc(Br)c(OC)c(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1
",3.0939,0.7682374593539999,2.383428188558669
"C[C@H](Cc1ccc(O)cc1)N(C)C(=O)c1nc(C2CC2)n2ccccc12
",3.6205,0.7456296336229999,2.945848682616949
"O=C(/C=C/C1CC1)NCCC[NH+]1CCc2ccccc2C1
",1.1001,0.603319449472,4.068217561465022
"CC[C@H](C#N)OC(=O)CCSc1ccccc1
",3.01418,0.568016492958,2.8072600373753005
"COC(=O)c1cnn2c1ncc1c(=O)n(-c3cccc([N+](=O)[O-])c3)ccc12
",1.7282,0.310085518599,2.5576765691254693
"Cc1ccc(C)c(N[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
",1.74934,0.923037624723,3.074767649901597
"COC(=O)c1cc(O)c2c(c1)OC(C)(C)C2
",1.8923,0.7416568201029999,2.424597849230264
"Fc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3Cc3cccnc3)n2)cc1Cl
",3.3659,0.545614728351,3.8695860919880953
"Cc1cccc(C[NH2+][C@@H]2CCCc3occc32)c1C
",3.03744,0.8884045446269999,3.906850755702617
"CC(C)CC[NH+]1CCN(C(=O)NCc2coc(-c3ccccc3)n2)CC1
",1.7978,0.8345019420469999,3.3905470279252
"CC[C@@H]1CCCC[NH+]1CC(=O)NCCOc1ccc2c(c1)OCO2
",0.7577,0.734520129979,4.072278057777683
"C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1
",1.4149,0.685907290747,3.66669857502894
"C[C@@H](Cn1ccnc1)[NH2+][C@H]1CC(C)(C)OC1(C)C
",1.1811,0.885133336223,4.6833261742850745
"O=C(/C=C/c1cccs1)OCc1ccc(-n2ccnc2)nc1
",3.0854,0.5299622803630001,2.4916753098494784
"O=C(Nc1cccc2c1OCCO2)N1CCC([NH+]2CCCC2)CC1
",1.1328,0.864675705025,3.582648405290126
"OC[C@H](Nc1nc(C2CC2)no1)c1ccc(Cl)c(F)c1
",2.885,0.880649042131,3.1000979871899164
"O=C(COc1ccc2ccccc2c1Br)NCc1ccc2c(c1)OCO2
",4.0262,0.660756269216,2.0416991250911902
"COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc([N+](=O)[O-])o1
",4.7858,0.281984089342,2.261747581556776
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)N[C@@H](C)c1cn(C)nc1C
",2.92842,0.831681717931,4.2511960792245045
"CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)sc2c1CCCC2
",2.1543,0.780163846096,4.523920336724835
"Cc1csc([C@@H](NC(=O)Nc2ccc3c(c2)COC3)C2CC2)n1
",3.75452,0.871446776066,3.080875011725359
"O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ccccc2[N+](=O)[O-])CC1
",3.2211,0.633606636929,2.1155135275686447
"Cc1cccc(C)c1NC(=O)C1(N(C)C)CC[NH+]([C@@H]2CCCC[C@H]2O)CC1
",1.52454,0.756163582045,4.339485237603706
"Cc1nc2ccccn2c1-c1nnc([S-])o1
",1.5985200000000002,0.600518598044,3.3423869368867933
"CSC[C@@H](C)N(C)c1ccc(F)cc1C#N
",2.88508,0.800314997459,3.1781341938526646
"O=C(c1nn(CCCc2ccccc2)c2c1C[NH+](C1CCOCC1)CC2)N1CCOCC1
",1.1083,0.742246841517,3.8229206837606386
"CN(C[C@@H]1CCOC1)C(=O)c1cccc(SCC#N)c1
",2.41078,0.781597755491,2.9637775707642384
"CN(C)C(=O)c1cc(NCc2ccc(S(=O)(=O)N(C)C)o2)ccc1F
",1.9829,0.846363638038,2.4015857941559773
"CC(C)CC(C)(C)C(=O)NC[C@H](O)C1CCOCC1
",1.9624,0.780469754241,3.1573094805072235
"Cc1ccccc1[C@@H](C[NH3+])C[C@H]1CCCO1
",1.88962,0.8314185628740001,3.5739210487728816
"C[C@H](C[NH+]1CCCCC1)NC(=O)Nc1nnc(C2CC2)s1
",0.9943,0.770263791675,4.197814383659218
"Cc1cc(=O)oc2c(C[NH+](C)C)c(O)ccc12
",0.45152,0.757347465938,3.4291458460546025
"O=S(=O)(NCCCn1ccnc1-c1ccccc1)c1ccccc1
",2.9187,0.666348551305,1.9627237930010075
"CC(C)[NH+]1CCC[C@H](CNC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)C1
",1.0593,0.7471074110079999,4.364324862071608
"CCSc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
",4.4091,0.5443482678530001,2.2700706537048263
"Cc1[nH]c2ccccc2c1CC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",3.21992,0.418764249547,2.705217198437852
"C=CCCC[C@@]1(C(=O)[O-])CC[C@H](C)C1
",1.899,0.499315367777,4.069632687368757
"Cc1ccc([N+](=O)[O-])cc1NC(=O)N[C@@H](C)c1ccncc1
",3.18092,0.659320629775,2.454760602128814
"COc1cc2s/c(=N\C(=O)Cc3ccccc3)n(CCSC)c2cc1OC
",3.753,0.586326947118,2.3982418459539048
"CCN(C(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1)C1CC1
",3.1332,0.8763609951450001,3.1055047460560425
"COc1ccc2nc(NC(=O)N3CCO[C@H](c4cccc(F)c4)C3)sc2c1
",4.0494,0.709653529385,2.7368183818698064
"Cc1nnc2ccc(N(CCS(C)(=O)=O)C3CC3)nn12
",0.44612,0.813002119299,2.9001118793075222
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N[C@H](C)c1ccc(C)c(F)c1
",3.84732,0.863060189552,2.9352710837575535
"Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NCc2ccccc2)c2ccccn2)cc1
",3.94602,0.45143828797,2.887467790982788
"O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)COc3ccc(Cl)cc3)C2)s1
",4.8822,0.508446408044,2.7559348802049257
"COc1cc(CN(C)C(=O)Cn2c(=O)oc3ccccc32)ccc1SC
",2.9836,0.616371631986,2.3267209541633442
"CC(=O)Nc1ccc(F)c(C(=O)Nc2ccc(C(C)=O)cc2)c1
",3.239,0.8372240117049999,1.6953815312155918
"N#CCN(CC#N)C(=O)c1cccc(Br)c1
",1.93846,0.7978233150570001,2.3935918319916887
"C[C@@H]([NH2+]Cc1ccc(C(N)=O)o1)c1nc2c(s1)CCCC2
",1.5384,0.8864781976970001,3.9816297682746047
"CCC(CC)[NH2+]Cc1cc(F)ccc1F
",2.2168,0.775736928568,3.4744291788414414
"CCOc1ccc(NC(=O)c2c(F)cc(Br)cc2F)cn1
",3.7733,0.879492593266,2.1798945488141332
"CC(C)[NH2+]CC1CCN(C(F)(F)F)CC1
",1.19,0.723986821417,3.874644657265456
"CC[C@@H]1CN(C(=O)c2ccc(-n3cncn3)cc2C)CC[C@H]1c1ccccc1
",4.23162,0.6590332371850001,3.067896803334333
"COc1ccc(C)cc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
",4.4698400000000005,0.738614748798,2.300115489570308
"C[C@@H]1Sc2ccc(S(=O)(=O)NCc3ccco3)cc2NC1=O
",2.1908,0.894680685967,2.8991271725229883
"CCOC(=O)c1nc(-c2ccccc2)[nH]c1C(C)(C)C
",3.5509,0.848526684339,2.254996914272557
"C[C@H]1CN(Cc2[nH+]ccn2C)CCN1c1ccc2nncn2n1
",-0.0124,0.699777957852,4.1788589173719535
"CC[C@@H](NC(=O)[C@H]1CCCO1)c1ccc(C)cc1
",2.74132,0.883490496848,2.6875190637485535
"COc1ccc(/C=C(\C#N)C(=O)NCc2ccnc(-n3cccn3)c2)cc1
",2.49928,0.538492377996,2.3826153109504467
"O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc12)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
",2.7936,0.479070741882,4.493677656766535
"CCOc1ccc2c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1
",3.4074,0.589160487846,2.299392946765341
"CC[C@H](C)NC(=O)c1cc(C)n(-c2ccc(Br)cc2)n1
",3.4715199999999995,0.909077761407,2.4721058593177894
"C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CCCC2(C1)OCCO2
",2.1024,0.8737545413,4.2898010134889875
"O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)NCC(F)(F)F
",4.6886,0.658128402726,2.2541006433098154
"COc1cc2c(cc1OC)C[N+](C)(C[C@H](C)OC[C@@H]1CCC[N+]3(C)CCCC[C@H]13)CC2
",4.0207,0.587499917485,4.6408316586790495
"Cc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)c(Cl)c1
",0.26242,0.8512960554019999,3.816454759142895
"CC(=O)N1CCc2ccc(NC(=O)c3cccn(C)c3=O)cc21
",1.5466,0.922862018375,2.1870503498969107
"C=C(C)CNC(=S)NNC(=O)c1ccncc1
",0.7666,0.426884262668,2.3709631448520128
"O=C(Cc1csc(-c2nc[nH]n2)n1)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",2.7964,0.728753734631,3.6464297061293305
"COc1cc(CN2CC[C@@H](C[NH+]3CCCC3)C2)ccc1OC(C)C
",1.983,0.830728316354,3.725187379926101
"C[NH+](C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccn1
",1.394,0.393398316916,3.6769912569809216
"CN(C(=O)NCc1cccnc1-n1cncn1)C1CCC1
",1.3562,0.930345797754,2.474210543509093
"COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1cscn1
",4.6364,0.652341245542,1.9946050823304875
"CC(C)COS(=O)(=O)[O-]
",0.1192,0.437618520266,3.3422678673654174
"COc1ccc(OC)c(NC(=O)[C@H]2CCCN(C(=O)[C@@H]3C=c4ccccc4=[NH+]3)C2)c1
",-0.556,0.723733505604,3.7185197414197986
"CC[C@@](C)([C@@H](O)c1ccccc1Cl)[NH+](C)C
",1.6866,0.8320753930660001,4.103813069795336
"CCn1cnnc1CNC(=O)c1cccc(-n2cccn2)n1
",0.8087,0.764421253726,2.558226482186757
"Brc1cnc(Sc2nc(Cc3cccs3)n[nH]2)nc1
",3.1607,0.719075225719,3.0537415259420992
"CN(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCCCC3)cc1
",4.40416,0.784039638717,2.5574130511074973
"O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)Nc2cccs2)C1
",4.2841,0.819281413739,2.5293833665481724
"Cc1cc(Cl)ccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1
",0.36712,0.7678465210330001,3.3957014453658565
"CC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc(C(F)(F)F)c12
",4.2118,0.619364817189,3.3558481538321008
"CCc1cccc(C)c1NC(=O)[C@H](C)[S@@](=O)Cc1ccc(C(=O)NC)cc1
",3.19292,0.755984557906,3.0430377199321903
"COc1ccc(C)cc1NCC(=O)NC(C)(C)C
",2.33022,0.863072323267,1.8908394644534527
"Cc1cc(Cl)c(N)cc1S(=O)(=O)NCC(F)(F)F
",2.0712200000000003,0.8433284653730001,2.4043565631156607
"Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
",3.02062,0.519475270042,2.355477155070808
"CC(C)(C1=C[C@H]2OCO[C@@H]2C=C1)c1nnco1
",1.5849,0.7842034384379999,4.665609355251456
"C=CC(=O)N[C@@H](C)c1nc2ccccc2n1C[C@@H](C)CC
",3.4456,0.80893757068,3.0645380367814097
"Cc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
",3.42012,0.697113690969,2.5096452736794443
"CC(C)C(=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
",3.3269,0.396076430469,2.1364390928613
"CCn1c(-c2nc(C(=O)Nc3cc(NC(C)=O)ccc3OC)cs2)cc2ccccc21
",5.004,0.428379047136,2.3175822001058943
"Cc1ccc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc1
",4.88742,0.685640034163,2.950959547096464
"Cc1ccc([C@@H](C)NC(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)cc1F
",1.70402,0.7860705606820001,4.547286642882877
"[NH3+]CCc1cccn1CCSc1ccccc1
",2.0648,0.78220748132,2.8875675049174787
"COC(=O)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2C#N)C1
",3.60628,0.693477319298,2.548237050749112
"COc1ccc(Cc2nc3ccc(C(=O)NCCNC(C)=O)cc3o2)cc1
",2.2931,0.626234733655,2.1378244633365213
"C=CCn1cc(C[NH+](Cc2c(C)nn(C)c2C)C(C)C)c(C)n1
",1.7213599999999998,0.796417911348,4.183862198731902
"O=C(N[C@H](CO)c1ccccc1F)[C@H]1C[C@@H]1c1cccc(Cl)c1
",3.4324,0.862103218231,3.0824050864101835
"C[C@H](NC(=O)C#Cc1ccccc1)C(=O)N1CCCC[C@@H]1C
",1.9438,0.853244614241,3.0996721416373068
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)c2cnn(C(C)C)c2C)C1
",2.58202,0.902560289562,3.817380268256243
"Cc1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)[O-])NC2=O)cc1
",-0.32628,0.822016413697,3.371399840494938
"O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
",4.3611,0.325653229516,2.1348951747466782
"O[C@@H](COc1ccc(-c2nnc([S-])n2-c2ccccc2)cc1)CN1CCOCC1
",1.912,0.59919466933,3.0613698023953346
"CCCOc1cccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)c1
",2.3751,0.847560464821,1.705474628743065
"C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
",4.4925,0.508814671117,2.8085855238461197
"Cc1occc1C(=O)N[C@H](c1cccs1)C1CCCC1
",4.31082,0.873196725787,2.8041695294407702
"CC(C)CS(=O)(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2
",2.8615,0.882307492691,2.8947549664366607
"COc1ccc([C@H](C#N)N2CCO[C@H](C)C2)c(OC)c1
",1.98918,0.8458713551010001,3.1986606096186616
"Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)[C@@H](C)Oc3ccccc3)s1)[C@H](C)C2
",3.3924199999999995,0.557164289238,3.2407967936916906
"COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1C1CCSCC1
",1.271,0.783865102084,5.114910068409354
"COc1ccc(C[NH2+][C@@H](C)C2CC[NH+](C)CC2)c(OC(F)F)c1
",0.6732,0.7852730001010001,4.714850055431653
"Cc1cc(NC(=O)CN2CCS(=O)(=O)CC2)n(C(C)(C)C)n1
",0.61542,0.8952686401540001,2.6304503454527275
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccccc2)cc1
",2.3871,0.7548294711319999,2.3254185842183404
"Cc1cc(Br)ccc1NC(=O)c1cccc2[nH]ccc12
",4.49112,0.6836031862190001,1.8846615443792916
"N#Cc1cccnc1N1CCC(CNC(=O)c2ccccn2)CC1
",1.99468,0.935922908177,2.254578957836172
"C[C@H]([NH2+]CCN1CCCS1(=O)=O)c1cc2ccccc2o1
",1.0927,0.910814240888,3.926757460582299
"CC(=O)NCc1ccc(C(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)s1
",3.99778,0.631325127897,2.948837549988008
"OCCC[C@@H]1CN(Cc2ccc(F)c(Cl)c2F)CC[C@@H]1N1CCOCC1
",2.9134,0.753568321577,3.357685530302112
"CCNC(=O)c1ccc(OCC[C@H]2CCC[NH2+]C2)nn1
",-0.0314,0.7884964422640001,3.9004387602099992
"Cc1nc(C)c(C(=O)N2CCC([C@H](C)C(=O)[O-])CC2)s1
",0.99814,0.845343731878,3.2439239945159244
"C[C@H]1C[C@@H]1CNC(=O)CCn1nc([O-])c2ccccc2c1=O
",0.6324,0.8932964639669999,3.4103918788540826
"O=C(c1ccc(F)cc1F)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
",3.8698,0.74487445207,1.9916044894636613
"O=C1CSC(=O)N1c1ccc(OC(F)(F)F)cc1
",2.785,0.8285655078899999,2.4083058498537664
"Cc1occc1-c1nnc(SCc2ccc(F)cc2)n1N
",2.99172,0.586459263518,2.2648359281244783
"COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2c(C)noc2C)C3)nn1
",2.5585400000000003,0.662821381271,3.218827239404156
"Cc1[nH]c2ccc(C(=O)OCC(=O)N(C)C3CC3)cc2c1C
",2.5623400000000003,0.88083820219,2.222545664879064
"C[NH2+][C@H](c1cc(F)ccc1F)C1(C)CCCC1
",2.7794,0.8314257285559999,3.761621043921945
"C[C@H](Cn1cncn1)NS(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1
",1.2712,0.827105739036,2.7198820406325
"CC[C@@H](Nc1ncnc2sc(C(=O)N3CCN(C(C)=O)CC3)c(C)c12)c1cccs1
",3.92872,0.624731435197,3.0528069679109437
"COCCN(C)C(=O)[C@H]1COc2ccc(F)cc2C1
",1.4816,0.837326034956,2.7224507082029468
"[NH3+]Cc1cc2cccnc2cc1F
",1.1158,0.705243947336,2.8626613716304465
"COc1cc2nc(C)n(CC(=O)NCCc3ccco3)c(=O)c2cc1OC
",1.67402,0.684359131843,2.2580275812712203
"COC[C@@H](NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccccc1
",1.9266,0.830194406886,3.3224700229047173
"Cc1cc(NC(=O)Cc2csc(-c3ccc(Cl)s3)n2)n([C@H]2CCS(=O)(=O)C2)n1
",3.57072,0.617483655743,3.2382225922129857
"CC(C)[C@@H]([NH3+])c1ccn(CC(=O)Nc2cccc(Cl)c2)c1
",2.7192,0.872162612863,3.312802129017312
"Cc1ccc(-c2noc3ncnc(NCc4cccnc4)c23)cc1
",3.6003199999999995,0.603928190118,2.295443638226205
"COc1cccc(NC2CCN(C(=O)c3ccon3)CC2)c1
",2.3999,0.939217006751,2.222554607186757
"CC1=Nc2ccccc2Oc2c1c(=O)n(-c1ccccc1)c1ccccc21
",5.2371,0.453045179325,2.4582379384689848
"C[C@H](c1ccccc1)[NH+]1CC[C@H](NC[C@@H]2CCO[C@@H]2C(C)(C)C)C1
",2.4456,0.866269918843,4.8841261642497225
"Cc1cccc(CC2(NC(=O)[C@H]3CC(=O)N(CC[NH+](C)C)C3)CC2)c1
",0.17932,0.7602277681980001,3.7520298923802815
"O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(C2CC2)[nH]n1
",2.5523,0.516357403908,2.2595356673682847
"COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.7267,0.491784245949,3.2163114127231163
"CCOC(=O)C1(C)CCN(C(=O)CCCn2cc[nH+]c2)CC1
",1.2742,0.752100667786,3.484637252968395
"COc1ccccc1[C@H](NC(=O)N1CCCC[C@H]1C(C)C)c1ccccn1
",4.3997,0.81578019087,3.0798490977435686
"COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCCCCC2)cc1
",2.73664,0.447208105546,3.8489616881641315
"COc1ccc([C@H](C#N)N2CCN(C(=O)CCOC(C)C)CC2)cc1
",2.21918,0.760028913245,2.7702384829201776
"CC(C)(C)NC(=O)Cc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1
",3.7814,0.7851226110539999,2.1108349027595
"COC[C@@H](C)N(C)[C@@H]1CC[C@]([NH3+])(CO)C1
",-0.5214,0.6772239253810001,4.696811952950326
"CN1CCO[C@@H](CNc2ccc(S(N)(=O)=O)c(N)c2)C1
",-0.3413,0.6796184236239999,3.0013612439331734
"COCCCC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.885,0.742911049566,3.0799980738141164
"CCCCOc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1
",4.2328,0.608536538505,2.3604658455575382
"COC(=O)c1ccccc1N(C)C(=O)c1cc(OC)no1
",1.7464,0.803765251198,2.3518255832968897
"CCc1ccc(C(=O)N[C@@H]2COc3c(cccc3OC)C2)o1
",2.5841,0.940307442988,2.810085768765456
"CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
",2.9241,0.584761183628,3.6341661201948
"COc1ccc([C@@H](C#N)Nc2cc(C)cc(F)c2)cc1C
",4.12792,0.882868947212,2.730007964561078
"COc1cc(C(=O)N2CCN(C[C@@H](C)O)CC2)cc(Cl)c1OC
",1.4958,0.886739733055,2.5045197669701142
"COCCN(C(C)=O)c1nc(COc2ccccc2Cl)cs1
",3.3748,0.760115050942,2.271863803836881
"C[C@H]1CN(C(=O)c2cn(C)nc2-c2cccs2)[C@H](C)CO1
",2.398,0.85603300498,3.3248412377884686
"COCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2
",0.7003199999999999,0.547767634902,2.69862884643781
"COc1ccc(NC(=O)CN2C[C@H](C)O[C@H](C)C2)cc1NC(=O)c1ccccc1
",2.9952,0.7753456821600001,2.6652288727090507
"Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1
",4.844519999999998,0.323319847393,2.6020005483773283
"CC(=O)Nc1ccc(NS(=O)(=O)c2ccc([C@H]3N=NC(C)=C3C)o2)cc1
",3.8396,0.8014710430769999,3.3398094834599434
"COc1ccccc1[C@@H](NC(=O)N(C)C[C@H](C)O)c1nccn1C
",1.5403,0.848700829078,3.135827967867593
"CC(C)(C)c1cc(NC(=O)c2cccs2)no1
",3.2859,0.8742754871089999,2.2984269746392467
"CC(C)(C)Oc1cc(CNC(=O)[C@@H]2CCCN(C(N)=O)C2)ccn1
",1.6658,0.882073148586,2.8465666441401467
"COCCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(F)cc2F)c1
",2.4502200000000003,0.71818808364,2.0105740181743865
"O=C(C1CC[NH+](Cc2ccco2)CC1)N1Cc2ccccc2C1
",1.6169,0.94331366306,3.3970866055530187
"CCC[NH2+][C@H](c1cc(C)oc1C)C1C(C)(C)C1(C)C
",3.59314,0.843452796899,4.246245264051411
"O=C(NCCOCC(F)(F)F)[C@H]1COc2ccc(F)cc2C1
",2.0719,0.6699976861270001,2.8123068820783725
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cc(-c4ccccc4)no3)c12
",4.06142,0.5615094047320001,2.4787519677395866
"CC(=O)c1c(C)[nH]c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1C
",3.88664,0.285935021373,2.6029842539281205
"CC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
",3.69038,0.518422502163,2.4153188327792776
"CC(=O)N(C(C)=O)c1ccccc1/C=C1/CCOC1=O
",1.9163,0.613340162338,2.7976578932935343
"CN(Cc1ccco1)C(=O)CN1C(=O)CSc2ccccc21
",2.3769,0.869401668873,2.2985453352087344
"CN(c1cccnn1)C1CCN(C(=O)CC[C@H]2CCCO2)CC1
",1.863,0.834618846583,3.0152798128943408
"COc1ccc(OC)c([C@H](C)NC(=O)c2nc3ccccc3c(=O)[nH]2)c1
",2.4313,0.734641500432,2.6297068491079933
"Cc1ccc(C[C@H]([NH3+])[C@@H]2CCS(=O)(=O)C2)nc1
",-0.02228,0.8484829368919999,3.9523588592429038
"CCC[C@@H]1C[C@@H]1NC(=O)Nc1cnn(C(C)(C)C)c1
",2.9482,0.869920570431,3.448241982603814
"C[C@@H](O)CCC(=O)N[C@@H](c1ccccc1)c1cccs1
",3.1147,0.8470743643940001,2.7354788282421456
"SCC1(CN2CC[C@H]([NH+]3CCCC3)C2)CC1
",0.4494,0.693009013513,5.146561245264347
"Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@H](c1cccc(Cl)c1)CC(O)=N2
",3.32812,0.851130546451,3.792982424030241
"O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2
",1.115,0.786954574696,3.2120751341846607
"CCc1onc(C)c1NC(=O)c1cc(C)c2c(=O)[nH]c([O-])nc2n1
",0.81124,0.737119353806,3.382906230563444
"C#CCN1C(=O)N=C(N)[C@]1(C)Cc1ccccc1OC
",1.4224,0.850802967128,3.5070378872898167
"CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2ccc(C)cc2)cc1
",2.67722,0.7420992116699999,1.9983816021397158
"CC(C)=CCC[C@H](C)C[NH+]1CCc2nnc(C(C)C)n2CC1
",2.225,0.8202035174529999,4.686187843545128
"Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",3.29524,0.897687063531,2.9879434814318278
"CC(=O)c1cccc(NC(=O)CN2C[C@@H](c3ccccc3Cl)OCC2(C)C)c1
",4.3332,0.7269045405310001,2.9261609114400087
"O=C1N=C([N-]c2ccc(O)c(C(=O)[O-])c2)S/C1=C\c1ccc(C(=O)[O-])cc1
",0.7949,0.7836390521340001,3.99163673106879
"CC(C)Cc1ccc(C[NH2+]CC[C@@H](C)O)cc1
",1.7194,0.700374336349,3.588956559470226
"C[C@H]1Cc2ccccc2N1C(=O)Cc1cc(-c2cccs2)on1
",3.9234,0.708767558917,2.8320249334454304
"CC(C)[NH+](CC(F)F)[C@H]1CCC[C@@H](C)C1
",2.1235,0.742810340976,5.028271568334941
"COc1ccc([C@H]2CCC[NH+]2CC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(OC)c1
",3.4395,0.5921364891309999,3.9362661480868835
"CC1CC[NH+](CCCCNC(=O)c2cnn3cc(Br)cnc23)CC1
",1.3166,0.733779845091,3.7095478541572433
"CC[C@H](C)C(=O)Nc1cccc(C[NH2+][C@H](C)c2cc(F)c(F)c(F)c2)c1
",3.9131,0.694306061865,3.7010101650126623
"Cc1noc(C)c1CCCNC(=O)CN1C(=O)NC(C)(C)C1=O
",0.67064,0.602077896336,2.4425707903435594
"Cc1nn(C(C)C)c(C)c1NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",4.58024,0.719133145769,2.494675346059017
"CCC(CC)S(=O)(=O)/N=C(\[O-])[C@@H]1CCC[C@@H](C(F)(F)F)C1
",2.6323,0.573387950646,4.261781581512541
"C[C@@H](CC(=O)OCC1CCCC1)NC1=NS(=O)(=O)c2ccccc21
",2.2371,0.825375319153,3.0005290875790607
"C[C@H](NC(=O)c1coc(S(N)(=O)=O)c1)c1ccc(Cl)s1
",2.1329,0.896802594791,3.1640086099005402
"CC[C@H]1COCCN1C(=O)c1cncc(C)c1
",1.64102,0.7875371922600001,2.7815148450676066
"CC[C@H](CS)COc1c(Br)cc(F)cc1[N+](=O)[O-]
",3.8312,0.472025685782,3.188412727680504
"CC(C)Oc1ccc(CC(=O)N2CCN(c3cccc4cnccc34)CC2)cc1
",3.9133,0.641626175782,2.1281539325102354
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
",2.29572,0.676808706199,3.198712059728532
"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1
",2.2840000000000003,0.7535618090999999,3.2870894493072216
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.69572,0.549470308566,2.3708652415294
"CN(C)c1nc(CSCc2cc(=O)n3ccsc3n2)ns1
",2.1069,0.712124019104,3.0734859281244766
"O=C(CS(=O)(=O)c1ccc(F)c(F)c1)N1CCc2ccccc21
",2.3278,0.809016915309,2.166757080666141
"CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1
",4.3856,0.664650100854,1.8906908942244949
"O=C(NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1
",1.6422,0.678635779514,2.8558788742417107
"Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CC[C@H]2C[NH2+]C[C@H]21
",2.72792,0.756820152865,3.732967743505273
"C[C@H](NC(=O)N[C@H]1CCSc2ccc(F)cc21)C(C)(C)C[NH+](C)C
",2.221,0.7612469175040001,4.229624837152154
"CC(C)(C)CC(C)(C)NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F
",5.081,0.704974214025,4.029394942849041
"COc1ccccc1[C@@H](O)[C@@]1(C[NH3+])CC[C@@H](C)C1
",1.7769,0.8616860111069999,4.0309292601383255
"Cc1ccc(NCc2ccc(OCC[NH+](C)C)cc2)cc1
",2.13042,0.817821314041,2.601581312739862
"CCCC(=O)N1CCC[C@@H]1C(=O)NC[C@H](C)c1nc(-c2ccccc2)no1
",2.7474,0.805218710506,3.0132688779633483
"NC(=O)C1(CNC(=O)c2cc(=O)[nH]c3ccccc23)CCOCC1
",0.54,0.774098746741,2.506601356026218
"C[C@@H](C(=O)Nc1ccc2c(c1)COC2)C1CCOCC1
",2.718,0.91793878088,2.929727884878435
"CC(C)[NH2+][C@@]1(CO)CC[C@H](Sc2ccc(Cl)cc2)C1
",2.6875,0.8733869354709999,4.301989548753194
"CC[C@H](NC(=O)NCc1nnc2n1CCCCC2)c1cc(F)ccc1F
",3.2332,0.843198068541,2.9248500240004827
"CCC[NH2+][C@H](C)[C@H](CC)Cc1nc(C)c(C)s1
",2.69054,0.793948980975,4.498799690382162
"CCC[C@@]1(C)CC(=O)NC(=O)[C@H]1c1ccccc1
",2.6231,0.8294011146420001,3.2988599325268324
"CC(C)CC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccccc2)CC1
",3.6164,0.8506154397669999,2.2042679510021213
"CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3ccccc3C2)cc1
",1.8504,0.833881334362,2.10499985235497
"CC[C@H]1CCC[C@]2(CC1)C[NH+]=C(N)N2c1ccccc1Cl
",2.2844,0.8818427742020001,4.4604407363479845
"C[C@H]1CCCC[NH+]1CCNS(=O)(=O)Cc1cccc(F)c1
",0.7024,0.826112988389,4.181024027879733
"CNS(=O)(=O)c1cc(NC(=O)Nc2cnn(C)c2)ccc1C
",1.28062,0.796977264515,2.1894718187252185
"CC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)C(=O)CCC3)C1
",2.338,0.874963734215,2.6723324812442204
"CCCN(CC(F)F)C(=O)N[C@@H]1CCN(c2ccccc2)C1=O
",2.4786,0.872744650563,2.899571690047038
"CS[C@@H]1CCC[C@@H]1NC(=O)Nc1cccc(Cn2nc(C)nc2C)c1
",3.34884,0.8427185409379999,3.328264631118927
"COc1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1
",3.2671,0.860689164411,1.720357413535618
"N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2Cl)[C@H]2CN(Cc3ccccc3)CC=C12
",4.91894,0.670941682193,3.6508542489308535
"CN(C)c1nc(Nc2ccc(F)cc2)c2nccnc2n1
",2.3685,0.796734569068,2.358126697355246
"Cc1cccc(CSC2=NCCN2C(=O)[C@H](C)Oc2ccccc2)c1
",3.89392,0.7910582095819999,2.7521677686344628
"CCOCCN(C)C(=O)[C@@H](C)Sc1nc2ccccc2s1
",3.2718,0.569289931215,2.724925309343705
"Cc1ccsc1[C@@](C)(O)C[NH2+]C1CC1
",0.98982,0.777985330135,4.522461389405018
"CNc1ncc(CN(C)C(=O)[C@H]2CC[C@@H]([NH3+])C2)cn1
",-0.1127,0.818756120773,3.9210008695079095
"c1ccc(COc2cccc(CNc3ncccn3)c2)nc1
",3.0627,0.747448777917,1.988704476067877
"C[C@@H](NC(=O)COc1cccc([N+](=O)[O-])c1)c1cccc(N2CCCC2)c1
",3.4512,0.584123357398,2.4739984633268097
"Cc1ncsc1CNC(=O)N(C)CCN(C)C(=O)OC(C)(C)C
",2.45982,0.8913023170469999,2.664425018875473
"CC(C)[C@H]1C(=O)NCC[NH+]1Cc1cc2c(cc1O)OCO2
",-0.3398,0.7384632186560001,4.514953362951442
"Cn1c(COc2ccccc2Cl)nn(C[NH+]2CCc3ccccc3C2)c1=S
",2.78219,0.6637634522779999,3.8062970800946583
"CO[C@@H](CNC(=O)NNC(=O)c1oc2ccccc2c1C)c1ccccc1
",3.07292,0.597173293081,2.7346172445455927
"C[C@@H]1CCC[C@](C#N)([C@H](O)c2ccc(F)cc2)C1
",3.5791800000000005,0.84635117242,3.665457260138325
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC[NH+](Cc1ccc(N3CCCC3)nc1)C2
",2.2385,0.866359664218,4.95441311611322
"COC(=O)c1nn(C)c(C)c1NC(=O)c1cc(OC)n(C)n1
",0.50952,0.842587656883,2.7203588200290003
"CN(C[C@H]1CCC[NH+]1C)C[C@]([NH3+])(C(=O)[O-])c1ccccc1
",-2.5174,0.641904225321,5.309478144233752
"O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1
",2.9806,0.481705450727,2.969677203340604
"Cc1cc(C)c2nc(NC(=O)CNC(=O)Cc3cccc(F)c3)sc2c1
",3.34964,0.709060697771,2.1275203219188783
"O=C(NC[C@](O)(c1cccs1)C1CC1)C(c1ccccc1)c1ccccc1
",4.294,0.6185767250909999,2.9325213404496893
"COC1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1
",2.9811,0.93643654027,2.4989826978460967
"CCSCc1ccc(C(=O)N2CCC[C@@H](c3noc(C)n3)C2)cc1
",3.65092,0.805758584112,2.8204515939729227
"Cc1cc2nnc(SCCC(=O)Nc3ccccc3F)n2c(C)n1
",3.0011400000000004,0.712371583044,2.3063248854379825
"CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c2ccccc21
",3.6948,0.544971268489,2.7766502309666383
"CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH+](C)CCOC)C2
",0.5005,0.762480912744,4.355379501196084
"Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(=O)[nH]c(=O)n1C1CC1
",1.4171,0.431898860155,2.6967344722986297
"CCn1c(=O)c(N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)c(C)n(-c2ccccc2)c1=O
",3.83602,0.600151462153,2.3292996061921656
"O=C(Cc1ccc(Br)s1)Nc1ccncc1
",3.0868,0.934020654908,2.0696454653148866
"COc1c(CNc2ccccc2SC2CCCC2)c(C)nn1C
",4.38392,0.8160661940100001,2.5388278848619468
"CCc1ncc(C[NH2+]Cc2csc(-c3ccccc3)n2)s1
",3.0926,0.74973011668,3.2281262507051225
"Clc1ccc(N[C@H]2CCOC2)cc1Br
",3.3033,0.879101347143,2.734182887380728
"CCCS(=O)(=O)[C@@H](C)C(=O)NCC(=O)Nc1ccc(F)cc1
",1.0937,0.7930540390180001,2.5082819691752167
"CN(Cc1ccccc1)CC(C)(C)C[NH+]1CCC(c2ccnn2C)CC1
",2.3406,0.825737192149,3.6068513189854894
"CCC1(CNC(=O)C(=O)Nc2ccc(-c3nc(C)cs3)cc2)CCC1
",3.75352,0.777311070899,2.401986181231589
"CC[C@@H](Nc1nnnn1-c1ccccc1)C(=O)N(C)CC#N
",0.83478,0.805783792994,3.0915864777339066
"Cc1ccc(CN(C)C(=O)Nc2cccc(N3CCOC3=O)c2)s1
",3.67702,0.894422575729,2.373026695392733
"CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C[C@H](C)O[C@@H](C)C1
",1.9155,0.818501713501,3.0521489214764568
"Cc1cc(NCCc2nc(C)cs2)nc(-c2cccnc2)n1
",3.26654,0.770303731766,2.4052913860329124
"COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(Br)cc2C)C(C)C)cc1
",4.15922,0.710542957505,2.2277563957026287
"Cc1oc(-c2ccccc2)nc1CC(=O)N[C@H]1CCc2c(O)cccc21
",3.70182,0.732744401072,2.722666714229172
"CCC[C@H](C)[C@H](O)[C@@H]1CCOC2(CCOCC2)C1
",2.7593,0.8356748930910001,4.3861246387499895
"CCCC[NH+](C)[C@H]1CCc2c(c(C(=O)N3CCSCC3)nn2CC)C1
",1.2641,0.8350498814380001,4.354371890057172
"CCc1nc([C@@H](C)NC(=O)N[C@@H](C)c2ccc(C)c(F)c2)cs1
",4.27442,0.821960082832,3.0603779937944644
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1
",0.8924,0.909217102809,2.8984222191839137
"C[C@@H]1CCN(C(=O)Cc2ccon2)[C@H](C)C1
",1.8641,0.771938588549,3.352984058806326
"O=C(CSc1ccncc1)Nc1ccc2ccccc2c1
",3.9656,0.714872992568,1.8205731489681491
"COc1ccc(-c2cccc3ccccc23)c(C(=O)[O-])c1
",2.8789,0.733519431265,2.13198208197063
"CSc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1
",3.3636,0.388091836224,2.238595069345566
"Cc1nc([C@@H](NC(=O)Nc2cnc3[nH]nc(C)c3c2)c2ccccc2)n[nH]1
",2.60394,0.442845092555,3.165191754650872
"Cc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc(C)c1O
",3.33084,0.772967363257,2.4260433551801803
"COC(C)(C)c1noc(-c2ccc(S(=O)(=O)N(C)C(C)C)cc2)n1
",2.647,0.790678754765,2.5855799193746343
"[NH3+][C@@H]1CCC[C@H]1CCN1CCCC1=O
",0.4095,0.7147033659700001,3.9868530922270553
"C[C@@H](CO)C[NH2+]CC(C)(C)C(=O)[O-]
",-2.0457,0.5362087352229999,5.038095268480632
"CCCNC(=O)CNC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
",2.802,0.714746375721,2.540620942782679
"O=C(N[C@H]1CC[NH2+]C1)[C@@H]1C[C@H]2CC[C@@H]1C2
",-0.1255,0.6743718855859999,5.510470666307588
"CCCOCC(=O)c1ccc(Cl)c(OC)c1
",2.9579,0.563013109531,1.8674663075161642
"C[C@H](Cc1ccccc1F)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.1861,0.85022275596,4.076456658822612
"CCNC(=O)CN(CC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",1.1012,0.596647649587,2.2859256493924978
"O=c1[nH]c(CNc2cccc(Cl)c2)nc2scc(-c3ccccc3)c12
",4.9171,0.51498510471,2.165199392130278
"CC[NH2+][C@@H](C)c1ccnc(Oc2cccc(Cl)c2)c1
",3.1716,0.8986461840909999,3.497436629828492
"C[C@H](c1ccccc1)[NH+](C/C=C/c1ccc(F)cc1)CC(N)=O
",1.9703,0.8109023203129999,3.7879897943016503
"COCCC1(C[NH2+][C@H](C)c2cc(F)ccc2F)CC1
",2.4059,0.808851934588,3.837850239295947
"O=C(N[C@H]1[C@H]2CCO[C@@H]2C12CCC2)C1(c2ccc(F)cc2F)CCCC1
",3.8504,0.85996030267,4.3903071013901345
"CCC[NH+]1CCCN(C(=O)N[C@@H]2CCc3c(O)cccc32)CC1
",1.0897,0.791668848922,4.2855433284597995
"COc1ccc(N2CCN(C(=O)[C@H](C)n3cncn3)CC2)cc1
",1.1965,0.858476124017,2.546216270466619
"CCn1c(S[C@H]2CCOC2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
",2.6384,0.704004383732,2.9611780837064305
"Cn1ncc2c1CCC[C@@H]2NC(=O)[C@]1(C)Sc2ccccc2NC1=O
",2.4168,0.810555756646,3.515137003816651
"C[C@H](C(=O)Nc1ccccc1F)[NH+]1CCN(c2nccs2)CC1
",1.0143,0.889188547633,3.7992764103267582
"CCn1cc(C[NH+]2CCC(O)(c3ccccc3OC)CC2)c2ccccc21
",2.7363,0.72601997427,3.3363188612463053
"O=C(CSc1ccccc1)N1CCOC[C@@](O)(C[NH+]2CCCC2)C1
",0.0473,0.756735732313,3.991357413370915
"CCN(CC)C(=O)NCC1(c2ccc(F)cc2F)CC1
",3.0478,0.874121876348,2.4186440005196417
"CCCN1CCN(C(=O)CCC(=O)N2C[C@@H](C)Oc3ccccc32)CC1
",2.1349,0.811192198539,2.7095254917759513
"O=S(=O)(N1CCCC1)N1CC[C@H](c2ccccc2)[C@H]2[NH2+]CCCC[C@H]21
",1.301,0.8889136191320001,4.107791624590703
"Cc1nc(CN(CCc2ccccc2)C2CC[NH+](C)CC2)no1
",1.09982,0.8784744335979999,3.4024098074170017
"CC1CCC([C@]2(O)CC(C)(C)OC2(C)C)CC1
",3.5213,0.742094291053,3.5555850373753
"C=C(C)[C@@H]([NH3+])[C@@H]1COc2ccccc2O1
",1.013,0.7443270963580001,3.8636416692948794
"O=C(N/N=C/C=C/c1ccco1)c1ccc(Cl)cc1
",3.362,0.673443158856,2.2246072652028377
"CC[C@H](CSC)N(C)c1cc[nH+]cc1Cl
",2.7319,0.789881320102,4.760589285408079
"C[C@@H](OCC1CC1)C(=O)Nc1cc(C#N)ccc1Cl
",2.96528,0.8919011612759999,2.5910014227279006
"N[C@@H](c1ccccc1CCC1OCCCO1)C(F)(F)F
",2.9443,0.91804483604,3.098374635541565
"C[NH+](C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",0.1287,0.8778358924899999,2.715857828358472
"COc1ccc(Cl)cc1C(=O)C1([NH+](C)C)CCC(C)CC1
",2.6247,0.864027071204,3.347154551606258
"CC(C)c1cc(C(=O)[n+]2ccccc2Nc2ccccc2)on1
",3.5176,0.732036533091,2.8533411715752326
"Cn1c(=O)c(N2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)nc2ccccc21
",3.3774,0.678708310029,2.1903709456176106
"O=C(NCc1cccnc1OC1CCCC1)c1ccc2c(c1)COCO2
",3.1995,0.8795540233299999,2.3831669520011243
"N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccccc1
",0.87516,0.834285272711,4.45876821780563
"C[C@@H](O)C1CCN(C(=O)c2ccc(C(=O)OC(C)(C)C)cc2)CC1
",2.8749,0.857179786617,2.515193389702276
"Cc1ccc(C(=O)N(C)C2CCOCC2)cc1
",2.24602,0.78558689744,1.9175165818405555
"O=C1Cc2cc(NC(=O)c3ccc4c(c3)COCO4)ccc2N1
",2.3,0.893590024323,2.304432539908392
"Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC1CCCCC1
",3.95562,0.658783937101,2.443493285750842
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ncccc3C)ccc21
",1.34312,0.70941835833,2.2856488185942254
"O=C1/C(=c2\sc3nc(-c4cccnc4)nn3c2=O)c2ccccc2N1Cc1ccccc1Cl
",3.3311,0.395665565987,2.5742944107827337
"CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@H](C(=O)[O-])O2)C1
",0.685,0.719887819183,4.218753424127765
"CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)N[C@@H]1CCCc2ccccc21
",3.4202,0.736930544912,2.545206818113666
"C[C@@H]1CCC[NH+](CCCC#N)[C@@H]1CNC(=O)OC(C)(C)C
",1.4982799999999998,0.7629046609029999,4.743333163080603
"Cc1ccccc1[C@H]1C[C@H]1C(=O)NNc1ccc(-c2ccccc2)nn1
",3.69882,0.67352927929,2.9679633725167958
"C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(N)=O
",3.1283,0.6826535080509999,2.6866225819522693
"C[C@@H](Nc1ccc(C#N)cc1F)c1cccc(Br)c1
",4.63298,0.855294385006,2.4778205195237017
"CCc1nc(CNC(=O)NCC2(Sc3ccccc3)CC2)cs1
",3.8296,0.775309522819,2.7259943184283806
"COc1ncccc1CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CC(C)C
",2.7060000000000004,0.8313466613060001,2.775072251414544
"CCC1CCC([NH2+]CC(=O)Nc2ccc(F)c(F)c2F)CC1
",2.5746,0.8042614842820001,3.279203054538586
"CC[C@H](CO)N1CCN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CC1
",-0.1277,0.6362619636860001,4.060097080094659
"CCOC(=O)N(C)CC(=O)Nc1ccc(C)cc1O
",1.7274200000000002,0.8196116563310001,2.037448038547142
"Cc1ccc([C@H](O)CCN2CCC[C@@H]2C[NH+](C)C)cc1F
",1.16652,0.834709110933,3.902583660123584
"CCOc1ccc(C(=O)N[C@H]2CC[NH+](CCN3CCOCC3)C2)cc1
",-0.1955,0.740425066814,3.8016203918158786
"Cc1cccc(NC(=O)c2csc3c2CC[C@@H](C)C3)c1C(N)=O
",3.53252,0.883299531878,2.794087795816269
"C[C@H](O)[C@H](C)Sc1ncc(C(F)(F)F)cc1Cl
",3.6152,0.839332738189,3.4902572002635868
"COc1ccc(CN(Cc2ccccc2)C(=O)[C@@H](C)SC)cc1
",3.9755,0.7427611130159999,2.335627695964197
"CCOc1ccc(CNc2ccccc2C(C)C)cc1
",4.8208,0.7758183512829999,1.6549101273752438
"Cc1ccc(OCC#CCN2CCOCC2)cc1
",1.7094200000000002,0.762679663807,2.165769272145761
"Cc1ccc2nc(NC(=O)[C@@H]3CC[C@H](C[NH3+])O3)sc2c1
",1.33272,0.905465559423,3.6086100023312127
"CCn1c(=O)c(C)nc2cc(C(=O)NC[C@H](c3ccco3)[NH+](C)C)ccc21
",0.93342,0.687452385558,3.560128725065073
"C[C@H](NC(=O)CC1=c2ccccc2=[NH+]C1)c1ccc(F)c(F)c1
",0.0968,0.847721990021,3.6332871042482218
"CCCC(=CC(=O)N(C)c1ccnn1C)CCC
",2.9095,0.720858187157,3.157170842004474
"C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1c1cc(F)cc(F)c1
",2.081,0.798828913727,3.1438287529617814
"CCc1ccccc1NC(=O)NCC1CC[NH+](CC(=O)NC(C)(C)C)CC1
",1.5801,0.614922864261,3.3165148849149446
"C[C@H]1CCN(C(=O)[C@@H]2CC(=O)Nc3ccccc32)[C@@H](C)C1
",2.7594,0.857939968582,3.3073337257650195
"O/N=C/c1cccnc1Cl
",1.5431,0.292935980327,2.6801995864557338
"COc1nccc(N2C[C@@H]3CC[C@H](C2)[NH+](CC2CC2)C3)c1C#N
",0.8553799999999999,0.90953446843,5.445352966802014
"Cc1cc(OCC(=O)c2ccccc2)cc2c1C(=O)/C(=C/c1cccc(F)c1)O2
",5.01202,0.436422340111,2.337482159704729
"CC[NH2+][C@H]1[C@H](S(=O)(=O)[C@@H]2CCC[C@H](C)C2)CCC1(C)C
",2.1204,0.867913713167,4.8956127244720795
"Cc1nn(C)c(C)c1CCC(=O)N[C@H](c1ccccc1)c1ccc2c(c1)CCCO2
",4.20034,0.644563973342,2.7837168174321474
"C[C@@H]1C[NH+]=C(N2CCN(Cc3ccnc(Cl)c3)CC2)S1
",0.4245,0.820090577155,3.8280400864699473
"Cc1cncc(NC(=O)C(=O)N[C@@H]2CCN(c3ccc(F)cc3F)C2)c1
",2.00182,0.8256284137540001,2.7626773443661587
"CCc1ccccc1NC(=O)N1CCN(CCn2c(C)nc3cccnc32)CC1
",3.1518200000000003,0.7143926041959999,2.290684701741004
"CSC[C@H](C)C(=O)N[C@@H](C)CCc1ccc(F)c(F)c1
",3.4012,0.819404992456,2.981999071157123
"CCc1nsc(N2CCN(c3[nH+]ccn(C)c3=O)CC2)n1
",-0.0601,0.8183120188349999,3.6450690050475543
"COc1ccc(-c2ncnc(C(F)(F)F)c2-c2cscn2)c(O)c1
",4.0001,0.7435746912510001,2.8867871093861144
"CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2[nH+]c(C)cc(C)c2C#N)CC1
",1.82162,0.74969313532,3.4774651299594224
"Cc1cc(C)cc(C2=CCN(C(=O)C[C@@H]3C=CCC3)CC2)c1
",4.2754400000000015,0.731230293538,3.0631780764577643
"CCOc1oc(C[C@H]2CCCCO2)nc1C(=O)[O-]
",0.5484,0.777260241663,3.6464804878614987
"COc1ccc([C@H](NC(=O)C(=O)Nc2ccccc2C(F)(F)F)C(C)C)cc1
",4.166,0.7193658446179999,2.5622219516144096
"Cc1ccccc1C[C@H](C)NC(=O)NOC1CCCC1
",3.0994200000000003,0.801700421844,2.798544372383672
"O=c1ccc(-c2ccc(-n3ccnc3)cc2)n[nH]1
",1.6226,0.7438577293940001,2.224756500012236
"C[C@@H](C(=O)Nc1ccccc1OC(F)F)[NH+]1CCC(NC(N)=O)CC1
",0.3306,0.604050372355,3.873876046226435
"CCN(Cc1ccccc1)C(=O)CN1C(=O)N[C@](CC)(c2ccc(F)cc2)C1=O
",3.0315,0.722365070731,2.6798876505602407
"COCCn1/c(=N\C(=O)COc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21
",2.5674200000000003,0.569158066891,2.4509828702391747
"C=CCN(CC=C)C(=O)NC[C@@H](C)c1ccsc1
",3.2352,0.74151690928,3.23062434306512
"CC(C)(C)Oc1ccc(C(=O)NCC(=O)Nc2cccnc2)cc1
",2.6274,0.8816576599789999,1.9119972127156188
"CCCc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1
",4.72682,0.604750480638,2.080122929278048
"O=C(C[C@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1cccnc1)Nc1ccc(F)cc1
",3.5869,0.605145170286,2.62222976501441
"COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
",4.0089,0.560404699995,1.728085066433458
"Cc1cccc(CCCOC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)n1
",2.31982,0.611678816079,3.384453226254312
"C[C@](CO)(NC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1)C1CC1
",3.1803,0.680202753677,3.328319347107163
"CS(=O)(=O)N1CCO[C@@H](CNc2nccc(C3CCCC3)n2)C1
",1.2065,0.877664983864,3.0732554313057796
"CN(CC(F)(F)F)C(=O)COc1ccccc1Br
",2.8486,0.845379511776,2.145851002914993
"O=C(CCn1ccc2c(Cl)cccc21)Nc1nncs1
",3.175,0.793563819751,2.3586256097150464
"Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cc(C)on4)C3)c2)c1
",4.44934,0.668193318449,2.5872511644804495
"C=CCC[C@H](C)[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
",1.506,0.745882749901,3.9174781804316536
"Cc1ccc(N2CC[C@@H](NC(=O)CC(C)(C)C)C2=O)cc1C
",2.9611400000000003,0.924066398231,2.69103477230429
"CN(C(=O)NCC1(c2ccc(F)cc2F)CC1)C1CCOCC1
",2.8168,0.919093141511,2.6323102056661423
"C[C@H](CN(C)C(=O)c1c(O)cccc1O)c1ccccc1
",2.9735,0.898667492289,2.5697649937387954
"CC(C)c1ccc(S(=O)(=O)[C@@H]2CCC(C)(C)[C@@H]2[NH3+])cc1
",2.3828,0.931111752082,3.717532162593988
"OC[C@@H](CCSc1ccccc1)c1ccc(Br)cc1
",4.7074,0.7366023239730001,2.5326703361221963
"C[C@@H]1CC[C@@H](C(=O)[O-])[C@H](SCC[NH+](C)C)C1
",-0.5812,0.7337717967190001,5.375119196793491
"N#Cc1ccc(NC(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)cc1
",3.86338,0.861226968345,2.9530575513276105
"CCN(CC)C(=O)c1ccc(C(=O)N(C)[C@@H]2C[C@@](C)(OC)C2(C)C)cc1
",3.4442,0.7642741193350001,3.3867773137243304
"CCc1nn(C)c(NCCNC(=O)c2cccnc2)c1[N+](=O)[O-]
",1.1276,0.454820461972,2.4754008306661412
"Cc1ccc(C(=O)Nc2ccc(N(C)C)cc2)c(NN)c1
",2.59892,0.5943605959080001,1.9049266443048487
"COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1
",0.8219,0.8445634198309999,4.300463069085538
"Cn1ccc(N2CC[C@@H]([NH3+])C2=O)n1
",-1.2327,0.621471477299,4.159919744005107
"C[C@@H]1CCN(C(=O)c2cc(-c3cccs3)n(-c3ccccc3)n2)C[C@@H]1O
",3.4437,0.755168623159,3.094143226767809
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCCC[C@@H]1C1OCCO1
",1.6124,0.904357007557,3.7178075361783667
"CCN(CC)c1ccc(C(=O)Nc2cc(-c3ccncc3)nn2C)cc1
",3.5806,0.720540046303,2.218166287800459
"COc1ccc(C[NH+](C2CC2)[C@@H](C)C2CC2)cc1SC
",2.7629,0.772286437428,4.309727602625656
"O=C1C[C@H](c2nc3ccccc3n2Cc2cccc(Cl)c2)CN1Cc1ccc(F)cc1
",5.3932,0.409215162738,2.6334452360602167
"O=C(CCn1cnc2ccccc21)NC[C@H]1CCc2ccccc2O1
",2.9364,0.772817072482,2.6644528517945467
"CS(=O)(=O)C[C@H](NC(=O)NCCC1CCCCC1)c1ccccc1
",3.0419,0.782904542041,2.6518890423301933
"c1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CC[NH+]2Cc2ccc(Oc3ncccn3)cc2)nc1
",0.1271,0.480081541057,4.8350108236004745
"CC(C)(C)N1C[C@H](NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1=O
",2.21,0.864832008835,3.104219186603533
"O=C(NCc1ccnc(-n2cccn2)c1)C(=O)Nc1cccc(F)c1F
",1.8004,0.7020272512279999,2.3517292815634523
"CSc1nc([O-])nc(C)c1C(=O)N[C@@H](C)c1ccc(Cl)cc1
",2.72492,0.6824023240260001,3.1520956588753464
"CCOC(=O)c1ncccc1NC(=O)Cc1ccc(F)c(F)c1
",2.7177,0.8561124792810001,2.019315013358449
"O=C(c1ccc(OC2CCN(C(=O)N3CCCC3)CC2)cc1)N1CCCCC1
",3.3717,0.786220814209,2.127750321398123
"c1ccc([C@@H](CC[NH2+]Cc2ccco2)c2ccco2)cc1
",3.1582,0.666977936865,3.520691746296584
"CC(C)C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
",3.7637,0.80490994846,2.096164704442508
"CCSC1(C[NH2+]Cc2ccc([S@](C)=O)cc2)CCOCC1
",1.7897,0.835660395393,4.4016597682746035
"CN(Cc1ccccc1F)C(=O)C[C@H]1Sc2ccccc2NC1=O
",3.2872,0.910098981361,2.7025537482125443
"COc1ccc(C[NH2+]CC(C)(C)C[NH+](C)C)cc1Br
",0.6918,0.770064567618,4.214576545334472
"COc1ccccc1CN1CCN([C@@H](C)CC#N)CC1
",2.11498,0.82675746316,2.5477516598330645
"CNC(=O)[C@@H]1CCCC[C@@H]1Nc1cncc(-n2ccnc2C)n1
",1.68742,0.904048980022,3.4693985732150447
"C[C@H]1CC[C@H](CCC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)O1
",1.7036,0.846308323663,3.762261632421245
"C[C@H]1CCC[C@H]([C@H](O)C2(C#N)CCC2)C1
",2.86748,0.750566592661,4.00419517058635
"CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2C[C@@H]2CCCO2)cc1
",4.023,0.615584197155,3.3721458653097285
"CCCn1ncnc1C[C@H](CO)c1cccc(F)c1
",2.1458,0.871490925906,2.8992212452131056
"C[C@H](N[C@@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1)c1cccnc1
",3.9253,0.69407646973,2.8221574637740456
"COc1cccc([C@@H](C)CC(=O)N2CCC[C@H]2c2ccccc2)c1
",4.5525,0.7719892220899999,2.641480962698848
"Cc1cc(C)c(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(CCCOC(C)C)C3=O)c(O)c1
",4.8985400000000014,0.493401949611,3.1528686162539312
"C[C@@H]1C[NH+](Cc2nc(-c3ccoc3)no2)C[C@@H](C)S1
",1.2383,0.927347198113,4.839382149360134
"CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2
",4.8143,0.436879181938,3.493347382750737
"Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(C2=CCN(C(N)=O)CC2)cc1
",4.22222,0.738291627093,2.7335491890217813
"CC(=O)N1CCN(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1
",0.4073,0.596795060644,2.5601595210758834
"CCOc1ccccc1CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1
",3.60482,0.7608299787720001,2.3673446374822884
"Cc1nn2cc(C(=O)NCCNC(=O)CC(C)C)nc2s1
",0.99132,0.790022175373,2.6175738591589592
"O=C(NC1CCCC1)[C@H]1CCCN(C(=O)C2=CC3=CC=N[C@H]3C=C2)C1
",2.1594,0.8592764770569999,3.773624606779
"O=C(N/N=C\c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1I
",2.0369,0.361995247328,2.7556618187252195
"Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1cccc(F)c1
",4.30822,0.679192527357,3.1525762436248654
"CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCC3)CC(=O)N21
",2.9411,0.850926588131,3.2671924356428947
"COc1ccc(OC)c(C(=O)C(C)(C)[NH+](C)C)c1
",0.8096,0.8011182602079999,3.0379267189542722
"NC(=[NH2+])NCc1ccccc1CN1CCN(c2ccccc2)CC1
",0.1722,0.555548632639,2.3128554413526565
"CC[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)OC
",1.0579,0.836066680781,2.8365178506399857
"CS(=O)(=O)NC1CCN(c2ccc3cc(C#N)ccc3n2)CC1
",1.62448,0.93204892354,2.33772486173123
"CCOc1cccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)c1
",3.212,0.78791174513,3.1016284448359617
"COc1cc(C(=O)NNC(=O)c2ccc(=O)[nH]c2)cc(OC)c1OC
",0.4755,0.690825055137,2.1411669552401875
"COCCNc1ncnc2sc(C(=O)NCc3nc4ccccc4s3)c(C)c12
",3.59772,0.438893647125,2.478496433551552
"O=C(C[NH+]1CCC([C@H](O)c2ccc(Cl)cc2)CC1)N1CCNC1=O
",0.2201,0.7433779529469999,4.0354720740044
"Cc1nn(C)cc1[C@@H](C)NC(=O)N[C@@H](c1ccccc1)C1CCCC1
",4.02022,0.832592692004,3.0234834826898904
"COP(=S)(OC)N(C)C
",1.0653,0.5967790377009999,3.68286437086192
"CCCCSc1nc([O-])c([C@H]2[NH2+]CCc3ccccc32)c(=O)n1CC
",1.4379,0.48596569173,4.06019612724768
"Cc1cc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)ccc1N(C)C
",4.52582,0.6755308362899999,2.6619036925050974
"CCS(=O)(=O)N1CCC(C(=O)Nc2cnn(C)c2)CC1
",0.4203,0.8918184397579999,2.244836354831996
"CN(C)/C=N/C(=S)N(C)C
",0.4228,0.320547802836,3.4818521359062826
"CC(C)c1nc2c(n1C)CC[NH+](Cc1coc(-c3cccs3)n1)C2
",2.4012,0.7915192883040001,4.3610709919662325
"O=C1[C@H](Sc2nnc(-c3ccc(Cl)cc3)o2)CCN1c1ccccc1
",4.2876,0.6562699489630001,2.7505026737977936
"Cc1nc(CNC(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)oc1C
",3.65554,0.880783643975,3.458941832264067
"Cc1ccc(OCCC(=O)[C@H](C#N)c2nnc3n2CCCCC3)c(C)c1
",3.2667200000000003,0.783688106466,3.055823412773873
"Cn1ccnc1[C@@](O)(CCNc1nc(C2CC2)ns1)C(F)(F)F
",2.4011,0.8394413114820001,3.5369944922448404
"O=[N+]([O-])c1cccc(CN2CCc3ccc([N+](=O)[O-])cc3C2)c1
",3.0613,0.631452763993,2.108492199009337
"COC(=O)[C@@H]1CCN(C(=O)CC2=CCCCC2)c2ccccc21
",3.5704,0.6174684659049999,2.96914494179529
"CC[C@H](C)NC(=O)[C@H]1COC2(CCC(C)CC2)N1C(=O)c1ccccc1
",3.3487,0.8811860968430001,3.623131431512247
"COc1ccc(-c2cccc(Cl)c2C(=O)[O-])c(F)c1
",2.5182,0.866069639808,2.342251014530433
"COCCN1CCC[C@@]2(CC[NH+](Cc3cccc(OC)c3)C2)C1=O
",0.7390000000000001,0.8491989192199999,4.53173520418677
"CN(/N=C/c1ccccc1C(=O)[O-])C1=[NH+]CCCCN1
",-1.8642,0.5309763105849999,4.068158710371194
"COC[C@H](C)NC(=O)C1(Cc2ccccc2-c2cccnc2)CCOCC1
",3.239,0.802095638248,2.9768024055384465
"COc1ccc(CCNc2ncnc3c2ncn3-c2ccc(Cl)cc2)cc1OC
",4.1407,0.475190835478,2.259469866576172
"CC[C@@H](C)[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",0.1908,0.7975854042630001,4.1572084166777215
"CNC(=O)Cc1ccc(NC(=O)NC)cc1
",0.7264,0.7158017070780001,1.7564107131105686
"C/[NH+]=C(/NCc1cn2c(C)cccc2[nH+]1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",-1.78318,0.459720956352,6.26472844106472
"O=C(NCCn1cc[nH+]c1)c1ccc(=O)[nH]c1
",-0.5795,0.771061068338,3.5331595174763493
"CC(=O)NC[C@H]1CCCN(C(=O)C(=O)Nc2cc(Cl)ccc2C)C1
",1.96162,0.8215134963160001,2.5991023084758105
"CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
",3.1811,0.741852419025,2.0118720417040823
"Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2cccc(F)c2)on1
",4.18384,0.637630866266,3.0620962593543943
"O=C(CNC(=O)c1ccccc1)NCCCn1cc[nH+]c1
",0.2385,0.7330033996619999,2.889620921819306
"Cc1nc(C[C@H]2CCC[NH+](Cc3cccc(Cl)c3F)C2)no1
",2.20812,0.940071087691,4.409906632952444
"O=C(Nc1cccc(F)c1C(=O)[O-])c1ccc(Cl)nc1
",1.4899,0.877749112018,2.420901529657172
"C[C@@H](C(=O)NCc1cccs1)S(=O)(=O)c1ccc(O)cc1
",1.9323,0.884816581901,2.6130031900252693
"CCOc1ccccc1/C=C(\C#N)C(=O)NC(C)C
",2.51688,0.650804190811,2.1045125529919737
"COCCOc1ccccc1NC(=O)N1CCC[C@H]1c1cccc(OC)c1
",4.0894,0.718172359127,2.4576976718106334
"COc1ccc2c(c1)[C@@H]([NH2+][C@@H](C)c1ccccc1Br)CC2
",3.7696,0.868746460205,3.7063122808132407
"COc1cccc(CN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCC2)c1OC
",3.527,0.591774757177,3.058222466276554
"C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1[NH+]1CCCCC1
",1.9658,0.8893881716590001,4.050165042473943
"COc1ccccc1[C@@H]1CCCN1C(=O)C[NH+](C)C(C)C
",1.2818,0.8968339985250001,3.664904880282736
"CN(CCS(C)(=O)=O)C(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
",1.7318,0.846747979236,3.2551167790564035
"Cc1nc(CN2CCC(=O)N[C@H](CC(C)C)C2=O)sc1C
",2.02314,0.929884118436,3.1322527642260223
"Cc1ccc(CNc2ncnc(Sc3ccc(Cl)cc3)c2N)cc1
",4.783919999999998,0.615332823416,2.1584515330870087
"C[C@@H]1c2cccn2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
",3.5604,0.8151185251980001,2.8017692377706265
"Cc1ccc(NC(=O)C[C@@H]2CCCO2)cc1C(=O)N(C)C
",2.2044200000000003,0.92720331964,2.4699413863117403
"COC1CC[NH+](CCNC(=O)c2sccc2Br)CC1
",0.9341,0.843994977081,3.898533558909132
"CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)[C@@H]2c2ccc(Cl)cc2)[NH+]=C(N)c2ccccc21
",3.12168,0.719496385124,3.7370518673599538
"Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(CCN4CCOCC4)cc3)CCC2=O)c1
",3.29964,0.744003200399,2.390642344402627
"CCN(c1ccccc1)S(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)cc(C)c1C
",3.26894,0.720755043299,2.413991192607252
"CS[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2
",2.79848,0.90921916431,2.921672107751732
"O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1cccc(C(F)(F)F)c1
",5.8274,0.472908519899,2.1733353524474115
"O=C(Cc1cnn(-c2ccccc2)c1)NCc1nnc2n1CCC2
",1.2689,0.776107774932,2.3511402796129883
"O=C1/C(=C/c2cnc3ccccc3n2)SC(=S)N1c1cccc(F)c1
",4.1747,0.482757207366,2.3828666207920275
"COCCS[C@@H](C)C(=O)Nc1ccc(C#N)cc1
",2.26488,0.8022432364290001,2.5173535738343507
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1cc(C2CC2)on1
",3.1215,0.865277876178,4.108904114410088
"COc1ccc(C(=O)Nc2ncc(C)s2)c(OC)c1OC
",2.72962,0.91485560874,2.1139629838273937
"CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.0863,0.858780704586,4.01566766470506
"COc1ccc2c(c1)[C@H]([NH2+]C[C@H]1CCCOC1)CC2
",1.6725,0.902967947588,3.9754896368726214
"O[C@@H](COc1cccc2ccccc12)C[NH+]1CCCC1
",1.2582,0.869079080255,3.7267051766106665
"C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2o1
",4.2239,0.705303202289,2.6311189735857816
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CC[NH+]2CCCC[C@H]2C1
",1.41326,0.6644994355730001,4.5385482475878725
"O=C([O-])[C@]1(CCc2ccccc2)C[C@H]2CC[C@@H]1O2
",1.3068,0.8122709507070001,4.543801589158449
"CC(=O)Nc1c(C)cc(NC(=O)Cn2nc(C)ccc2=O)cc1C
",1.7656599999999998,0.900840404885,2.160992803990018
"CCC[NH2+]Cc1nc(-c2cscc2C)no1
",1.57992,0.811820556022,3.937756502104184
"COc1ccc(/C=N/NC(=O)C(=O)Nc2cc(C)cc(C)c2)c(OC)c1
",2.40944,0.489726416227,2.131823720232891
"CCOCC(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1
",3.4994400000000003,0.707038875375,2.1393927313012373
"O=C(c1cc(-c2cccs2)n[nH]1)N1CCC(Oc2ncccn2)CC1
",2.6118,0.775328518695,2.60501880374421
"C[C@@H]1CN(Cc2cccc3c2OCCO3)c2ccccc2NC1=O
",3.0526,0.911711537059,2.9231998309533327
"COc1cc(C(=O)Nc2cccc(-c3nnn[n-]3)c2)ccc1C
",2.0651200000000003,0.7965537960789999,2.884889423323484
"C=CCNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2
",1.8625,0.657865905264,2.3852363004935158
"Cc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)o1
",2.80694,0.634237441424,2.323623023817067
"CC1(C)CN(C(=O)CSCc2ccc(C#N)cc2)CC[S@]1=O
",2.16098,0.848068558653,3.420586579430201
"NC(=O)[C@@H]1CCCN(C(=O)CNc2c(F)cc(F)cc2F)C1
",1.2397,0.8880382758409999,2.738619505029192
"CCc1nn(C)cc1C(=O)Nc1cc(-c2cc(Cl)cc(Cl)c2)[nH]n1
",3.9317,0.711759759644,2.6881030680543123
"COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)C[NH+]1Cc1c(F)cccc1F
",2.19174,0.532188771941,4.300634954243296
"COc1ccc(COCCNC(=O)N2CC[C@@H]3CCCC[C@H]32)cc1
",3.1859,0.802237411205,2.826642453382078
"COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1
",4.1115,0.661817608115,2.4728085912905247
"Cc1ccc([C@H](C)CNC(=O)c2cc(S(N)(=O)=O)c(C)o2)cc1
",2.07734,0.875982549244,2.6930780796252023
"CCOCc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1
",3.5978,0.8074712109409999,1.925871335617506
"COCCN(CCOC)C(=O)c1ccc2ccc(Cl)cc2n1
",2.6232,0.7835923349230001,2.172271992422488
"FC(F)(F)c1cccc(-n2cc(C(=S)N3CCOCC3)nn2)c1
",2.2938,0.785113574531,2.5560872285951355
"CC(C)c1cc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)nn1C(C)(C)C
",1.3656,0.587992356128,2.872319609661268
"C[C@H](c1ccccc1)n1c([C@H]2CC(=O)N(C3CCCC3)C2)nc2ccccc21
",4.9041,0.6239552697990001,3.0420277810287244
"Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cc(Br)ccc3Cl)n2)n1
",2.89174,0.642676692523,2.386736423376483
"Cc1cc2c(cc1Br)C(=O)[C@](CO)(Sc1ccc(Cl)cc1)CO2
",4.50942,0.7689333460529999,3.341999574662424
"O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)OCc1ccccn1
",3.2628,0.625024671464,2.3543592907694717
"COC(=O)[C@@]1(F)CCN(Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)C1
",3.22954,0.768175290669,3.0618272167949967
"CC[C@H](C)[C@H](C[NH3+])Sc1cccc(Cl)c1
",3.0887,0.782690895372,3.78652052214934
"Cc1noc(C)c1[C@H](C)NC(=O)NCc1ncoc1C
",2.14826,0.8965061348610001,3.423641243933174
"Cc1cccc(C)c1NC(=O)CN1CC[C@@H](C)c2ccccc21
",4.25574,0.88156590509,2.5157618971476303
"CCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
",5.4758,0.5200784197999999,2.103995518149331
"COc1cc(C)c(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)cc1OC
",3.51982,0.8415187666349999,2.918575343191925
"CCC1(C(=O)N2CCC[C@H]2C[NH3+])CCCC1
",1.1897,0.7798404110510001,3.668605392421537
"COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1O
",4.60942,0.454757539681,2.959287540635096
"CCOc1ncnc(Nc2ccc(Br)cc2C)c1N
",3.27202,0.88821046922,2.244539219286491
"COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2Cl)C1=O
",3.522,0.566105381681,3.3728100822112674
"COC(=O)[C@@H]1CCN(C(=O)C[C@@H](C)Cc2cccc(F)c2)c2ccccc21
",4.0879,0.718275505804,3.075659642462006
"COC(=O)C(C)(C)C[NH2+][C@H]1CCC[C@H](C)C1
",1.3277,0.745845252916,4.4081113575540884
"O=C(c1csc(Cc2ccc(Cl)cc2)n1)N1CCCCC1
",4.0134,0.825187132087,1.975382081970631
"Fc1cc(F)c2c(c1)[C@H](N1CCC[C@H](c3nncn3C3CC3)C1)CC2
",3.7581,0.825262245776,3.591172973480792
"Cc1cc(OCc2nc(-c3cccc(F)c3)no2)nc(N2CCCCC2)n1
",3.54342,0.664460340118,2.378329856677361
"CCNC(=O)c1cccnc1N1CCN(c2ccc(OC)cc2)CC1
",2.1665,0.906899337252,1.9350146977151024
"CC1(C)[C@@H](C(=O)[O-])[C@H]1C(=O)Nc1ccccc1C(N)=O
",-0.2539,0.814995351857,3.254401828776862
"CCN1CCc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)ccc21
",2.8745,0.6526295314930001,2.3912416245068684
"COC(=O)c1cc(S(=O)(=O)N(C)[C@@H]2CCC[C@@H](C)C2)cn1C
",2.0109,0.7969566810500001,3.1904956811923384
"O=Cc1cc(/N=N/c2ccc(Br)cc2)ccc1O
",4.3826,0.646614505534,2.4811819418290177
"Cc1ccc(N2CCN(C(=O)CCc3cc([O-])no3)CC2=O)cc1
",0.86462,0.843283054814,2.7465592745782548
"Cc1noc([C@H]2CCCN([C@@H](C)c3ccc(Cl)c(Cl)c3)C2)n1
",4.62542,0.781060790408,3.1053981962278767
"C[NH+](C)[C@@H](CNC(=O)NCCC(=O)N1CCCCC1)C1CCCCC1
",0.7816,0.6437121857429999,3.4725926602921007
"Cc1cc(Cl)ccc1NCc1cn(C)nc1-c1cccnc1
",4.056019999999998,0.760946121679,2.1940947857581854
"COC(=O)C1=C(C)C(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)=N[C@H]1C
",0.8552,0.741122189777,4.522201950154315
"C[C@H](NC(N)=O)C(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",0.9215,0.8830847925640001,3.0730843252601363
"C[C@@H](C1CC1)[NH+](CC(=O)NCc1cc(F)cc(F)c1)C1CC1
",1.4268,0.792836481171,4.087218171413982
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCC[C@@H](C)C1
",3.94914,0.566187499595,2.867063247160969
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",-0.7421,0.761135784607,5.052077815878622
"COc1cc(C)c([C@@H](C)N[C@H](C)[C@H](O)c2ccc(Cl)cc2)cc1OC
",4.43832,0.730358016426,3.0800220838977124
"CC(C)(C)OC(=O)N1CC[C@H]1C[NH3+]
",0.2377,0.6544559986249999,3.613384902376148
"CS(=O)(=O)c1ccc(N[C@@H]2CCCc3cccnc32)cn1
",2.3696,0.942872746522,2.9611151528899904
"CCc1n[n-]c(S(=O)(=O)Cc2cccc(C(=O)NCC(C)C)c2)n1
",1.3559,0.818093672874,3.159978957836172
"CCCCN(C)S(=O)(=O)N1CCO[C@H](c2cccc(F)c2)C1
",2.1757,0.8057170599869999,2.8449747257101503
"CC[C@@H](C)Oc1cccc(C(=O)Nc2ccccc2Br)c1
",4.8787,0.8002268908069999,2.2241005375053757
"Cc1nc(-c2cccc(NC(=O)N(C)Cc3cc(C(C)C)no3)c2)cs1
",4.89382,0.663764783149,2.4769232723930603
"C[C@@]1(CN[C@H](C[NH3+])c2ccc(Cl)cc2)CCCO1
",1.7817,0.862346345289,3.8909154438390487
"CCCCn1nc(C(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)ccc1=O
",3.5672,0.72793410421,2.865558274945037
"Cc1ccc2ccc(C=O)nc2c1
",2.3557200000000003,0.616869878624,2.0729254048944803
"C[NH2+]Cc1ccc(S(=O)(=O)NCc2cc(C)on2)c(F)c1
",0.29382,0.820883652442,3.1566070156576327
"COc1c(C[NH2+][C@@H]2CCOc3c(Cl)cccc32)c(C(C)C)nn1C
",2.7927,0.896181183178,4.029218997756678
"Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
",1.92262,0.634387333754,2.4675527809648408
"Cc1cscc1-c1noc([C@H]2C[NH2+]CCO2)n1
",0.74122,0.870472547977,4.506947191221454
"CC(C)[C@H]1CCC[C@]2(CC1)C[NH+]=C(N)N2C
",0.3022,0.688392151347,5.009418388466943
"CCc1cc2cc(OC)ccc2nc1SCC(=O)NNC(=O)c1cccc(C)c1
",3.66752,0.466755218042,2.2338681110146603
"COc1ccc2nc(-c3ccc4ocnc4c3)[nH]c(=O)c2c1
",2.7399,0.611120899325,2.4274971552636804
"Cc1cscc1[C@H](O)c1cc2c(cc1Cl)NC(=O)C2
",3.28622,0.877318499987,3.401803102977984
"CC[C@H](COC)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.6827,0.842190439015,4.548124812384167
"C[C@@H](NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1)c1ccccc1
",1.5836,0.7117322912749999,2.5902289756833063
"C[C@H]1CCCC[C@@H]1OCCCOc1ccc(N)cc1
",3.633,0.61296723917,2.7345175339755183
"Cc1csc([C@@H](NC(=O)N2CCS[C@@H](C(C)C)C2)C2CC2)n1
",3.68562,0.884939038591,3.837797679610703
"C[C@H]1CN(C(=O)CCNC(=O)c2ccco2)C[C@@H](C)O1
",1.0353,0.906348693802,2.9023603348933875
"C#Cc1cccc(N(CC(=O)N[C@H](C)c2ccco2)C(C)C)c1
",3.3531,0.816713554879,3.0102608727393463
"O=C(NCC1CCN(c2cnccn2)CC1)[C@@H]1COc2ccccc2O1
",1.6492,0.907240555094,2.8359453475958047
"CC[C@H](C)NS(=O)(=O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1
",3.0174,0.580006036234,2.92797299994346
"Cc1ccc(C[NH+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C(C)C)s1
",1.5422,0.791543267297,4.285255452119921
"COc1ccc(C)cc1N1C[C@@H](C(=O)NCCC[NH+](C)C)CC1=O
",0.00732,0.7103478948090001,3.3771072035807057
"COC(=O)c1n[nH]c2ccc(NC(=O)c3cnn(-c4ccccc4C)c3)cc12
",3.09592,0.5271357019430001,2.326667544662662
"CCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3cccs3)C2=O)cc1
",1.5848,0.7821841357729999,3.4640709919662327
"COc1cc(C)nc(NNC(=O)NCCC2=CCCCC2)n1
",2.31022,0.5551063186240001,2.649826653890054
"CC/[NH+]=C(/NCC1([O-])CCC1)N1CCN(c2ccccc2OC)CC1
",-0.8537,0.562413741335,3.4212774550282137
"COc1ccc(OCn2ccc(C(=O)Nc3cnn(C)c3C)n2)cc1
",2.22242,0.745146923572,2.2661493943564905
"CC(C)(C)n1cc(NC(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)cn1
",0.7925,0.7756608884299999,3.518118171413982
"CCn1c(=O)c(C(=O)CSc2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O
",3.2451,0.33584101481299994,2.3705091231828166
"Cc1nc(C)n(C[C@H](O)COCc2ccccc2)n1
",1.47264,0.8636312238930001,2.618957142649004
"CCOC(=O)c1ccc(N[C@@H]2C[C@H](C)N(c3ccccc3)C2=O)nc1
",2.8642,0.841882124918,3.0387181522456865
"O=C([O-])c1cc(OCc2ccc(Br)cc2F)cs1
",2.5922,0.8635389150749999,2.7730034259919147
"COCC[C@H](OC)n1nnc2ccccc21
",1.6128,0.7760028229029999,2.920903385732574
"CCCCCC(C)(C)CNC(=O)c1cn[nH]c1
",2.7460000000000004,0.712550782371,2.5105382676016035
"Cc1ccc2cccc(OC(=O)c3ccccc3Cl)c2n1
",4.41582,0.496935675483,1.8736405435090937
"COCc1ccccc1CNC(=O)NC[C@@H](O)c1ccco1
",1.9588,0.7339407501299999,2.6634989555786426
"Cc1ccc(Cl)c(O[C@H](C)C(=O)NCCS(N)(=O)=O)c1
",0.82042,0.823322708511,2.57414455571573
"CN(C)c1ccc(Cl)cc1NC(=O)CCOc1cccc(C=O)c1
",3.6261,0.757644785096,2.1103836650692376
"C[NH+]1CCN(CC2CCN(C(=O)c3ccc(-n4ccnn4)cc3)CC2)CC1
",-0.0502,0.845532930018,3.2930611127630467
"C[C@@H]1CCC[C@H]1[NH2+]C[C@@H](C)[NH+]1CCCC1
",-0.1944,0.665419654572,6.152607596957482
"O=C(CCCn1ccnn1)Nc1ccc(Cl)cc1O
",2.056,0.8254069282179999,2.2880002255758
"CC[NH2+]Cc1cnc(-c2cccc(C)c2)s1
",2.20182,0.864170556603,3.2350611843784325
"CC(=O)Nc1cc(NC(=O)NCC(C)(C)c2ccc(Cl)cc2)c(F)cc1F
",4.6759,0.6572612464459999,2.2531887647884954
"Cn1c(CNC(=O)CCNC(=O)NCc2ccccc2)nc2ccccc21
",2.079,0.601507269646,1.9826833582877263
"CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccccc1O
",3.487,0.541770093342,2.4426265919133834
"CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(OCC)c1
",4.8596,0.593426687843,2.1509460062011243
"CC(=O)c1ccnc(N2CCO[C@H](C#N)C2)c1
",1.01298,0.7205468899099999,3.1635850373753
"Cc1noc(C)c1CNc1ccc(Cl)c(C(=O)[O-])n1
",1.31544,0.91813475469,2.861101014530435
"O=C(COc1ccccc1Br)Nc1ccc(C(=O)[O-])c(O)c1
",1.5357,0.845437759577,2.2999508477290007
"CN(N)c1ccc(C#N)c(Br)c1
",1.63068,0.589410970417,2.8142569460232227
"COCCN1CC2(CCC1=O)CC[NH+](Cc1cnn(C(C)C)c1)CC2
",0.8979,0.8427462270720001,4.34849255194974
"CC/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1cccc(Cl)c1
",4.374,0.615690170326,2.911618852935323
"Cc1cc(N(C)C)cc(C)c1NC(=O)CCn1cnc2ccccc21
",3.74794,0.749485565923,2.200615631781039
"Cc1cc2n(C[C@@H](O)COc3ccccc3C(C)C)c(=O)c3ccccc3n2n1
",3.52092,0.533446319619,2.9148229642979957
"C[C@H]1CN(Cc2csc(NC(=O)c3cnccn3)n2)C[C@H](C)O1
",1.7946,0.925299073387,3.141620251536722
"CC[NH2+]Cc1c(C)nn(Cc2nc(C(C)(C)C)cs2)c1C
",2.38554,0.922220303553,3.5142096123350037
"CCCc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nnn1-c1nonc1N
",2.2557,0.471579133943,2.718614423376483
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1cccnc1OCCOC
",3.1476,0.7143702378460001,3.161046599035377
"Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2-n2cccc2)cc1Cl
",4.283519999999998,0.487726512322,2.4746837036023965
"CCc1ccc(C[C@H]([NH2+]C)[C@@H]2CCC[C@H](C)C2)nc1
",2.5746,0.8651068209299999,4.1151063674145165
"Cc1noc(C)c1[C@@H](C)NC(=O)/C=C/c1ccc2c(c1)OCO2
",2.91074,0.870970116113,2.9612778734789917
"Cc1cccc(COc2cccc(NC(=O)N3CCC[C@@H]3C(N)=O)c2)c1
",3.05562,0.8562331738160001,2.415994514644975
"CCc1ocnc1/C([O-])=N/S(=O)(=O)CCCF
",0.0333,0.54775450331,3.897732802576343
"COc1cccc(Nc2ccccc2C(=O)N2CCC3(CC2)OCCO3)c1
",3.4179,0.8778488258630001,2.663879081442872
"Cc1cc(OCC[NH2+]Cc2cccs2)cc(C)c1Cl
",3.16074,0.802866854338,3.2376925332681066
"CC(C)(C)Oc1cc(CNC(=O)c2cccc3cn[nH]c23)ccn1
",3.0652,0.763639158054,2.460253392225312
"[NH3+]C[C@@H](c1ccccc1)S(=O)(=O)c1ccc(F)cc1
",1.5826,0.8721087177529999,2.849302377288579
"CCOC(=O)C1CCN(C(=O)[C@H](C)n2nnc(-c3cccc(C(F)(F)F)c3)n2)CC1
",2.7216,0.6812949058810001,2.9289885957798845
"CCN(CN1C(=O)C(=O)N(CC(C)C)C1=O)[C@@H](C)C(C)C
",1.7571,0.534420639349,3.168090281095118
"Cc1ccc(NC(=O)c2ccc(C(C)C)[nH]c2=O)cc1S(=O)(=O)N1CCOCC1
",2.07992,0.774634907409,2.4069922292135324
"Cc1noc(C)c1[C@H](C)CC(=O)NC1(C)Cc2ccccc2C1
",3.45874,0.920240153221,3.2862233727393457
"CCCCCC(C)(C)C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1
",3.2862,0.514424414626,2.950588243747587
"Cc1ccc(-c2nnc([S-])n2CC(=O)N[C@@H](C)CN2CCC=N2)cc1
",1.35552,0.798803898301,3.800906419772057
"CCN(C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1)C(=O)C1CC=CC1
",2.4778,0.742925489611,4.2823979959985765
"Cc1cc(C)n2nc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)nc2n1
",3.58944,0.651990499574,2.9129327309666357
"COc1ccc(NC(=O)[C@@H]2C=CCN2C(=O)C2CC2)cc1
",1.8107,0.8647831421250001,2.7422916717948134
"C[C@@H](NC(=O)[C@H]1CC[C@H](C[NH3+])O1)c1ccsc1
",0.7148,0.846482183016,4.135796762140813
"CN(CCc1ccccn1)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C
",3.9068,0.6833768423800001,2.401308335617508
"CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ncncc3-c3ccncc3)C2)no1
",3.7449,0.6394693575779999,3.152949311121903
"COC(=O)c1cccc(C(=O)N2CCCc3ccc([N+](=O)[O-])cc32)c1
",2.9744,0.481881163842,2.0883668405722453
"Cc1ccc(C(N)=O)c(-c2cc3ccccc3o2)n1
",2.90212,0.755630305597,2.168510481986056
"Cc1nn(C)c(Cl)c1[C@@H](O)Cc1csc2ccccc12
",3.87272,0.771682296009,3.017921064112993
"O=C(Nc1cc(F)cc(F)c1)c1ccoc1
",2.8101,0.84452829998,2.050579244579101
"CCSc1ccccc1C(=O)N1CC[C@@H](c2ccc(OC)cc2)C1
",4.4369,0.720845306058,2.4185539351100456
"O=C(Cc1csc(Cc2ccc(F)cc2)n1)Nc1cccc(-c2nnn[n-]2)c1
",2.8634,0.5372006024,3.048067019334333
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C
",3.33002,0.820912817473,3.7141904032718815
"Cc1ccc2c(c1)CCN2C(=O)[C@H]1CN(Cc2ccccc2)CCO1
",2.78512,0.858802407817,2.605406361890521
"C[NH+](Cc1ccc2nsnc2c1)Cc1ccccc1C(=O)[O-]
",0.2697,0.7513691883570001,4.138195658875345
"CCc1cc2c(=O)n(CC(=O)NCc3ccc(OC)c(OC)c3)cnc2s1
",2.354,0.673577032009,2.2310221156841763
"COc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCc3ccccn3)cc2)c1
",4.28944,0.404990829347,2.4284249858662523
"O=c1cc(C[NH+]2CCC(c3nc4cc(Cl)ccc4o3)CC2)nc2sccn12
",2.5131,0.571794870194,3.670228590854574
"CC1=NN(C(N)=O)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1
",3.3893,0.801535885443,2.6451352056661417
"C[C@@H](CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F
",-1.0976,0.5252434444699999,3.514218632039472
"CCN1CCN(CC(=O)N[C@H](C#N)c2ccc(C(C)(C)C)cc2)C(=O)C1=O
",1.35568,0.800648670501,3.0042779263295625
"COc1ccc(Cl)cc1P(=O)([O-])[O-]
",-0.1124,0.6722849462080001,3.0783564920902746
"CNC(=O)c1nnn(-c2nc(-c3ccccc3)cs2)c1C
",2.05882,0.806799171842,2.2481836204321706
"CC(=O)Nc1ccc(NC(=O)c2sc(C(C)(C)c3ccccc3)nc2C)cc1
",4.9881199999999986,0.614656153582,2.191002219218877
"Cc1nnc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1
",0.57962,0.8671735721889999,3.2998682298130677
"Cc1ccc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2c1
",2.39432,0.7899934575059999,1.9871623150031328
"COCCn1cc(C(=O)Nc2ccc3ncn(C(C)C)c(=O)c3c2)c2ccccc2c1=O
",3.1910000000000003,0.497484014666,2.4405586654728584
"COC[C@H](O)CN(C)C(=O)c1cscc1C
",1.13582,0.854095540709,3.166815768092377
"COCCNC(=O)c1ccccc1NC(=O)C[C@@H]1C=CCC1
",2.3576,0.6005084363050001,2.5710593951390823
"CCn1cc(C(=O)N2CC[C@@H](C)[C@H](O)C2)c(C(C)C)n1
",1.8693,0.924514098888,3.3831708660289195
"CNc1nc([C@H]2CCC[NH+]2C)nc2c1CCN(C(=O)C1CCCC1)C2
",0.9428,0.8693779731219999,4.323782588865407
"COc1ccc([C@@H]2CCCCC[NH+]2Cn2c(=O)oc3ccccc32)cc1
",2.7608,0.7802537071,3.8809095263629514
"COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
",4.1963,0.382786112939,2.2015534662430163
"CC(C)c1nnc(CCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)o1
",4.67,0.63286403062,2.529516145644493
"COCCn1c(N)c(C(=O)C[NH+](C)[C@@H]2CCC[C@H](C)C2)c(=O)[nH]c1=O
",-0.9587,0.574064238802,4.4103544368388885
"C[NH+](C)CCOc1cccc(Oc2ccccc2)c1
",2.0022,0.8605580577240001,2.6501046078601824
"C[C@H](Sc1ccccn1)C(=O)NNc1cccc(Cl)c1
",3.3589,0.644391391855,2.610020485743995
"Cc1ccc(NC(=O)c2cccnc2OCC(F)F)cc1C(=O)N(C)C
",2.98802,0.8478374006270001,2.3011345815546687
"COC(=O)c1ccc(C)c(NC(=O)c2sccc2-c2ccccc2)c1
",4.76242,0.659008574789,1.8871197085493403
"CNC(=O)c1ccc(S(=O)(=O)N2CCC(C3OCCO3)CC2)cc1
",0.8198,0.879159932207,2.27968936507599
"CSc1nc2nc(C)c(CCC(=O)N(C)Cc3ccc(N4CCCCC4)cc3)c(C)n2n1
",4.0445400000000005,0.485832847523,2.554492258034145
"CC[C@@H](CO)N(CCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1
",2.1285,0.745500719738,3.5330229251442877
"CC1(C)CC[C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2F)c2ccccc21
",3.9713,0.594206863156,2.8945909870193334
"Cc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)sc1C(=O)[O-]
",2.01332,0.919877499016,2.7577441698827183
"Cc1sc(=O)n(CC(=O)N2C[C@H](C)NC(=O)c3ccc(F)cc32)c1C
",1.83084,0.8908844454960001,3.310040506191023
"C[C@H](Cn1cc(Br)cn1)C(=O)Nc1cc(-c2ccccc2)n[nH]1
",3.3105,0.7069082395119999,3.0338400466903948
"CCCCc1noc([C@@H]2CCCC[C@H]2[NH2+]CC)n1
",2.0217,0.8465649804559999,4.156391009449909
"CC(C)CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O
",-1.2462,0.658961285641,4.846074672268635
"CCc1ccc(OCC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1
",2.8074,0.580235054721,2.3928951396909235
"O=C(c1c[nH]c2nccc(Cl)c12)N1CC[C@@H](CN2CCOCC2)C1
",2.0106,0.925988381423,3.0208310397445413
"Cc1ccccc1C(=O)NCC(=O)NCc1ccc2c(c1)OCCO2
",1.81242,0.876357145164,1.9150070054074104
"Cc1csc(Cc2ccccn2)n1
",2.43732,0.7263630393520001,2.1478559443408103
"CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3c(F)cccc3Cl)S2)cc1
",4.5199,0.7238647887649999,2.282728119600648
"Cc1cc(=O)n(C)cc1NC(=O)CCC(C)(C)C
",2.45852,0.895045028674,2.391732610934632
"CS(=O)(=O)[C@H]1CCC[C@H](Nc2ccc(F)cc2F)C1
",2.7325,0.925688799689,3.0579721601186067
"O=C(Cc1ccn[nH]1)NC[C@H]1CCCC[C@H]1C(=O)[O-]
",-0.3753,0.7851805133699999,3.709437347495333
"Cc1ccccc1C(=O)N[C@@H](C(=O)N[C@@H]1C[C@@H]1C)C(C)C
",2.27402,0.8747283745669999,2.832512399633524
"CC(C)(C)OC(=O)c1cccc(C(=O)Nc2[nH+]cccc2[O-])c1
",1.7819,0.880313403824,3.39511339934746
"CC(C)n1c(CNC(=O)Cc2c[nH]c3cc(Cl)ccc23)n[nH]c1=S
",3.51519,0.592855800445,2.630457603071534
"CCO[C@H](C)c1noc(C[NH+]2CCCN(CC(=O)N(C)C)CC2)n1
",-0.6541,0.74113889795,4.521607124531824
"Cc1cc(Oc2ccc(N)cc2)ccc1C(C)C
",4.49292,0.768269576628,1.7867197336842224
"COCCCN1C(=O)c2ccccc2N[C@@H]1c1cccc([N+](=O)[O-])c1
",3.1978,0.488001017382,2.721758640790476
"Cc1csc(CSCC[C@H]([NH3+])C(=O)[O-])n1
",-0.5647800000000001,0.70989965644,4.259892099666991
"Cc1ccn(-c2ccc(NC[C@H](C)C[C@H](C)O)nn2)n1
",1.78962,0.846287066376,3.4544188513769054
"O=C(CS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cn1-c1ccccc1)Nc1cccc(Cl)c1
",4.3338,0.409241959914,2.508824263537617
"CCN(c1ccccc1C)[C@@H]1CCC(C)(C)[C@@H]1[NH2+]C
",2.57172,0.880828765629,4.054005887929256
"COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccsc1
",3.0233,0.789571523807,2.717870037805305
"Cc1ccc(Cn2ccc3c(=S)[nH]ccc32)cc1
",4.05561,0.6590133181660001,2.3694754851635125
"O=C1C[C@H](c2cc(=O)[nH]c(NCCc3cnccn3)n2)CN1c1ccc(F)cc1
",1.8741,0.665797771378,3.2526399704625617
"COC(=O)c1cc(C(=O)NCc2cccc([N+]3=CCCC3)c2)ccn1
",2.3068,0.671774877177,2.93467431309972
"CC[C@H](C)CN1C(=O)[C@H]2CCCCN2C(=O)[C@H]1CC
",2.0344,0.7846963883470001,3.48473496702004
"CC[C@](C)(C#N)[C@@H](O)C1CCCCC1
",2.86748,0.746451564446,3.6416262096359615
"C[C@H]1c2ccc(F)cc2C[C@@H](C)N1Cc1nccn1C
",3.067,0.828292463731,3.3667529173109703
"COC(=O)c1cc(NC(=O)c2c(C)oc3ncn(C)c(=O)c23)cc(C(=O)OC)c1
",1.66042,0.661236403432,2.4903802087656253
"N#Cc1ccc(Cl)cc1NC(=O)c1ccc(Br)s1
",4.28798,0.849339354683,2.130624964453453
"CC[C@@H](NS(=O)(=O)c1ccc(CC#N)cc1)c1ccc(Cl)cc1
",3.83568,0.834870857433,2.501711113123962
"CCc1[nH+]ccn1CCC(=O)N1CCN(c2ccccc2C)C[C@@H]1C
",2.30042,0.838786463774,3.644967524864148
"CC(C)c1ccc(C#N)c(SCC(=O)c2c([O-])on[n+]2C)n1
",0.93778,0.465193371599,3.5608941264175265
"Cc1nnc(Sc2nc3ccccc3o2)c2ccccc12
",4.23062,0.531117910159,2.32457984872001
"COc1cc(OC)cc(C(=O)N2CCC(c3nnc(C(C)C)o3)CC2)c1
",3.23,0.802786053708,2.34595762434248
"O=C(CCn1cccn1)N1CCSCC1
",0.8486,0.7771694340530001,2.414057943978742
"O=C(Cc1ccc(-n2cnnn2)cc1)NCc1ccc(F)c(Cl)c1
",2.3137,0.771010505562,2.083800696966607
"C[C@H](Cc1cccs1)NC(=O)NC[C@@H]1CC[NH+](CC(F)(F)F)C1
",1.4454,0.721666454282,4.562821876351013
"C[C@H](CC[NH+](C)CC(C)(C)C[NH3+])c1ccccc1
",0.963,0.7330344966150001,4.570610004740333
"CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NCC(C)(C)c2ccccc2)c1
",2.77722,0.668653375217,2.113437314892433
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(c2ncc(C)cc2[N+](=O)[O-])C1
",2.81942,0.633911151488,3.0872342615738866
"Cc1noc(C)c1[C@H](C)CN[C@@H](C)c1ccc(-n2ccnc2)cc1
",3.93144,0.72106830536,3.293055672515885
"OCc1ccc(CN2Cc3ccccc3C[C@H]2c2ccccc2)o1
",4.0715,0.758244617807,2.6874541847685336
"COC(=O)c1cccc(Oc2cc(-n3ccnc3)ncn2)c1
",2.2412,0.6885839508630001,2.3065077321867573
"COC(=O)c1cccc2[nH]nc(N)c12
",0.9317,0.666585505145,2.2574841359879962
"C[C@@H](Sc1nccn1C)C(=O)c1ccc2c(c1)CCC2
",3.2723,0.628239718449,2.7040261537601893
"CC[NH+]1CCC([C@@H](C)Nc2ccc(OC)c(Cl)c2)CC1
",2.4638,0.872440388455,3.903812822354752
"CCCc1ccc(NC(=O)C[NH+](C)[C@@H]2CCCC[C@@H]2S(C)(=O)=O)cc1
",1.4481,0.774173250166,4.024652026844793
"Cc1ccc(-c2ncco2)cc1NC(=O)NC[C@@](C)(O)c1cnn(C)c1
",2.41272,0.651810971587,3.218395995577961
"O=C(COc1cc(Cl)c(Cl)cc1Cl)NCc1ccccc1
",4.342,0.785033745088,1.709777649115351
"COC[C@H](C)[NH2+][C@H](C)[C@H](O)c1ccc(F)c(F)c1
",0.985,0.812261651435,4.175840798599863
"CC(C)CN1C(=O)C(=O)N(CN2CCN(Cc3cccs3)CC2)C1=O
",1.27,0.568382293186,2.4362376098030154
"CN(Cc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",3.7563,0.786936658959,3.322507664124136
"COc1ccc(Br)c(C[NH+]2CCCC[C@@H]2CN2CCCC2=O)c1
",2.0175,0.8499020391150001,4.213702769019242
"CC(C)NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
",3.7981,0.7519306325049999,2.0756887240227844
"CC1CCN(S(=O)(=O)c2cccc(-c3nnc(-c4cccc([N+](=O)[O-])c4)o3)c2)CC1
",3.7324,0.435575873065,2.306641815543621
"CC1CC[NH+](CCN[C@@H](C)c2nc3ccc(Cl)cc3n2C)CC1
",2.1921,0.880702812489,4.08185988531331
"CCn1c(=O)c2c(=O)c(C=O)coc2c2ccccc21
",1.9403,0.5293387418150001,2.6081619492375925
"C/C(=N\NC(=O)COc1ccccc1C#N)c1ccc2c(c1)CCCC2
",3.3562800000000004,0.6530941019550001,2.2473624125405856
"COC(=O)[C@H](NC(=O)c1sccc1OC)c1ccc(Cl)c(F)c1
",3.1933,0.822232507414,2.8045769098272584
"CN(C(=O)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",3.1107,0.505402499662,2.1269595445937384
"CCNc1ncnc(N2CCC[C@H](C(=O)OCC)C2)c1[N+](=O)[O-]
",1.5961,0.481437958684,2.860821930431653
"CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(Cl)cc1
",4.4855,0.668070983817,2.1582685753673796
"CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2C=c4cc(F)ccc4=[NH+]2)CCO3)CC1
",-1.2261,0.670107292663,3.7182173146980455
"O=C1N=C(CSc2nnc3ccccn23)N=C2S[C@H]3CCCCC3=C12
",3.1446,0.766802945052,3.9272464068881
"C[C@H]1C[C@@H](C)CC(Nc2ccc(Cl)c(Br)c2)(C(N)=O)C1
",4.1946,0.81622492904,3.5856732192814373
"CCOc1ccc(S(=O)(=O)N2CC(OCc3ccccc3F)C2)cc1
",2.8141,0.752169327186,2.0186079394733465
"C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)C1
",2.1423,0.805336817991,3.243337366834634
"O=C(Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)Nc1nccs1
",1.6651,0.7121782582899999,2.2421668317170718
"CCOC(=O)[C@@H]1CC[C@H](CCBr)N1S(=O)(=O)c1ccc(C)cc1
",2.86482,0.536387019015,3.2101801915966637
"CSc1ccc(-c2nc(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)o2)cc1
",3.47962,0.476215896168,3.256107664222986
"Cc1ccc(CNC(=O)C[NH+](C)CCO)cc1F
",-0.74268,0.654994090194,3.687059470223677
"C1=C(c2ccccc2)[C@H]([NH+]2CCOCC2)Oc2ccccc21
",1.8608,0.919418664995,3.897899854679543
"Cc1nc(Nc2ccc(F)cc2)nc(OCC(=O)[O-])c1CCO
",0.33122,0.773951005282,2.7622087633584496
"CCNC(=O)c1ccc(NC[C@@H]2CCO[C@@H]2c2ccccc2)nc1
",3.0210000000000004,0.847536029329,3.0385736621732864
"O=C1O[C@@H]2CN(c3[nH+]ccc4ccccc34)C[C@@H]2N1CCc1cccc(Cl)c1
",3.5594,0.663027391757,3.9451971994152153
"C[C@H](C(=O)N1CCC[C@H]1CC(=O)c1ccccc1)c1cccc(F)c1
",4.1932,0.7358273398209999,2.815759972397366
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)Cn1cnnn1
",1.9771,0.8515602928489999,3.2631658882402963
"COc1ccccc1[C@@H](NC(=O)[C@H](C)Cc1cccs1)c1ccccn1
",4.2361,0.653157914228,3.032387534460115
"COc1cccc(CN2CCO[C@@](C)(c3cnn(C)c3)C2)c1OC
",2.1849,0.843021825257,3.1290030694795132
"C[C@H](CC(N)=O)[NH2+][C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1
",-0.0752,0.820774365396,4.180035187372102
"CCCNC(=O)c1cn(-c2cc(C)cc(C)c2)nn1
",2.02394,0.916819255402,2.17649190433729
"O=C(COc1ccc(Cl)cc1)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O
",3.5391,0.7459330776019999,2.684612436885029
"CN(C)C(=O)Cn1nc(-c2cc3c(s2)CCC3)oc1=O
",1.1417,0.861673570071,2.6652155206661643
"C[NH2+]C[C@@H](C)C(=O)N(C)Cc1ccc(C)o1
",0.37572,0.8044917693960001,3.806205392421536
"O=C(NCc1nnc2n1CCCCC2)Nc1ccccc1Br
",3.0887,0.8684833030689999,2.2171502802636813
"C=CCNC(=O)C[NH+](C)Cc1ccco1
",-0.4035,0.649419230226,4.221675750162836
"C[C@H](NC(=O)CN1CSCC1=O)c1ccc(F)cc1
",1.5358,0.91951726167,2.681082057985241
"COc1ccc(OC)c(-c2nc(C[NH+](C)Cc3cccc4cnccc34)c(C)o2)c1
",3.43032,0.500798883993,3.5264728102765126
"CCC1(CC)[C@@H](NC(=O)Cc2ccc[nH]2)[C@H](C)[C@@H]1OC
",2.5131,0.838673782324,4.244160538628757
"CCN(C(=O)c1cccc(C(=O)OC)n1)[C@H](C)c1ccc(F)cc1
",3.2306,0.777492396382,2.6230120986856
"Cc1cc(C)c2c(c1)[C@H]([NH2+]C[C@H](C)[S@](C)=O)CCO2
",1.45744,0.917382559431,4.767637038025956
"O=C(CS[C@@H]1CCS(=O)(=O)C1)NCc1cccc(Cl)c1
",1.8765,0.8989229419470001,2.7346955146624445
"Cc1ccn2c(=S)nc(-c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)nc2c1
",3.10851,0.579473681512,2.701013386921669
"COc1cc([C@@H](C)NC(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)C
",4.4311,0.7231972420199999,2.4452533570817043
"COc1cccc(Nc2ncnc(Nc3ccccc3Br)c2N)c1
",4.3171,0.580691417554,2.100241499642193
"CC[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1
",0.158,0.7978773652269999,3.935027076792931
"Cc1ccc(S(=O)(=O)/N=C(\[O-])Nc2ccccc2F)cc1
",1.65122,0.6960967497399999,2.4283136469573687
"Cc1noc(-c2ccc(C(=O)Nc3cc(-c4ccco4)ccc3F)cc2)n1
",4.69642,0.543276868794,2.1652679736723397
"CCS(=O)(=O)N1CCC(NC(=O)N[C@@H]2CCC[C@@H](C)C2)CC1
",1.6784,0.829168407806,3.0327822949953185
"CC1(C)CN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)CCO1
",1.5477,0.865785643618,2.300727374125765
"COc1ccc(C(=O)NC(=S)Nc2ccc(C3(C#N)CCCC3)cc2)cc1
",4.15738,0.750381607948,2.260585901897961
"C[C@@H]1CN(C)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
",-0.4908,0.7100836748430001,3.4069291719505195
"Cc1csc(Cn2nccc2C[NH3+])n1
",0.43822,0.813834720194,3.3971505856921382
"C[C@@H]1CCc2c(sc3nc(CCC(=O)[C@@H](C#N)c4ccccn4)[nH]c(=O)c23)C1
",3.31348,0.705243846266,3.5324719742745043
"C[C@@H]1OCC[C@@H]1C(=O)NCC1CC[NH+](CC(=O)NC(C)(C)C)CC1
",-0.2628,0.66764895623,4.597929366468991
"CCc1ccc([C@H](C)[NH2+][C@H](C)CCCO)cc1
",2.0344,0.750146039558,3.8071716252003514
"COc1nn(C)cc1C(=O)N1CCc2nc(NC(=O)c3ccccn3)sc2C1
",1.731,0.7236092654140001,2.6058752369703555
"CCc1nn(C)cc1CNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
",2.5442,0.826435026973,2.4473265861606475
"Cc1ccc(C(=O)C2CCN(Cc3cc(=O)n4c(C)csc4[nH+]3)CC2)c(C)c1
",3.19526,0.627171000659,3.2928400665711344
"Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCCC[C@@H]1C
",3.48812,0.8363911888050001,2.431825591461834
"Cc1ncc(CN[C@@H](C)c2cc(F)ccc2O)s1
",3.14702,0.8810258554160001,2.780341881526658
"O=C(Nc1ccccc1)N1CCN(C(=O)c2cnc3cc(-c4ccccc4)[nH]n3c2=O)CC1
",2.6795,0.507113012006,2.418517968475042
"CC(C)(COC(=O)c1ccc2nncn2c1)c1ccccc1
",2.8639,0.6892465794179999,2.4621233571867585
"C=C(C)CSc1nc2ncccn2n1
",1.7925,0.571023260815,2.797847508769061
"COC(=O)N1CCCc2cc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc21
",2.5171,0.5745158226899999,4.289909278509573
"COc1cc(Cl)ccc1-c1ncccc1C(=O)[O-]
",1.7741,0.8519452811220001,2.4218871182996065
"C[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1c(Cl)nc2ccccn12
",3.9787,0.640203371303,2.98528102541105
"COc1cc(NC(=O)COc2ccc(Cl)cc2)cc(OC)c1OC
",3.3833,0.811815683338,1.7419313114527046
"CCCC[NH+]1CCC(NC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
",0.1142,0.72956151352,3.836884654059155
"C[C@H]1CCc2n[nH]c(-c3nc(-c4cn(C)cn4)no3)c2C1
",1.985,0.7814953067939999,3.6294987720577065
"CC(C)N(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
",3.8143,0.639850988234,2.3777843751185457
"CC(C)(CC[NH3+])CCC(=O)NC[C@@]1(C)CCCO1
",1.1101,0.726652569442,3.974723206487411
"Nc1cc(Cl)ccc1Oc1ccc(F)cc1
",3.8536,0.779902924242,1.6350684753483302
"COc1cccc(N2C(=O)N=C([O-])/C(=C\c3ccc(N4CCCC4)cc3)C2=O)c1
",2.6044,0.747310286951,2.7057965248576483
"CNS(=O)(=O)CC(=O)N1CC[NH+](C2CCCC2)CC1
",-1.7947,0.681696482826,4.079183341202311
"C[C@@H](Cc1cccs1)NC(=O)C1C[C@H](C)O[C@@H](C)C1
",2.9989,0.911571145337,3.382151747191971
"CC(C)c1nsc(N2CCC(O)(C(F)(F)F)CC2)n1
",2.5551,0.908901286755,3.0886670430720287
"CCOC[C@H](O)CNC(=O)C1([NH+]2CCCCC2)Cc2ccccc2C1
",0.1064,0.673425188073,4.118886999403694
"COc1cccc(C(=O)/N=c2/sc3cc(S(C)(=O)=O)ccc3n2C)c1
",2.393,0.703457652319,2.277643878317111
"O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCC(Cc2ccccc2)CC1
",3.2028,0.629979335925,2.3021794432473683
"CC1CCC([NH+](C)[C@H](C)[C@@H](C)S(C)(=O)=O)CC1
",0.9014,0.8298326716650001,4.817297898504449
"CC(C)n1c(C2CCN(C(=O)c3cccc(F)c3)CC2)n[nH]c1=S
",3.68049,0.8376030402949999,2.394915926837321
"C[C@H](Sc1nnc(N)s1)C(=O)N1CCC[C@@H]1c1cccs1
",3.0261,0.8568040951729999,3.2651992038901643
"CCC[C@@H]1NC(=O)[C@@H](C)N(Cc2c(C)noc2C)C1=O
",1.30704,0.911426555115,3.3600118916699437
"O=C(CS[C@H]1N=C2N=NC=C2C(=O)N1c1ccccc1)Nc1ccc(C(F)(F)F)cc1
",4.4557,0.705686162578,3.5138574738224566
"O=C(CC1CC[NH+](Cc2cnc(-c3cccs3)s2)CC1)N1CCCC1
",2.679,0.867631265537,3.578959136384543
"Cc1c(NC(=O)[C@H](C)Sc2ncnc3ccsc23)cccc1[N+](=O)[O-]
",4.02722,0.302064938002,2.872043318085012
"CCN(C(=O)NCCc1ccccc1[N+](=O)[O-])[C@@H](C)c1ccc(F)cc1
",4.0691,0.5759639698260001,2.6432402526907115
"CN1C(=C(C#N)C(=O)Cn2cnc3ccccc3c2=O)N(C)c2ccccc21
",2.28698,0.519891472818,2.5948922574182625
"COC(=O)c1ccc(Oc2coc3c(C[NH+]4C[C@@H](C)C[C@@H](C)C4)c(O)ccc3c2=O)cc1
",3.1383,0.587100623174,4.257257115003885
"C[C@@H](Cc1ccco1)NC(=O)c1ccc2nsnc2c1
",2.6453,0.797873507316,2.7602294763903714
"O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccccc1Cl
",2.8695,0.939113144085,1.878612961383341
"CC[C@@H](OC)C(=O)N[C@H](C)c1ccc(F)cc1F
",2.567,0.878083249715,2.874332355603755
"CC(C)NC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCCCC3)c2)C1
",3.6101,0.875530599798,2.556130689281149
"CC(C)Nc1cccc(C(=O)N(C)CCc2cccs2)c1
",3.8831,0.849403625063,2.126736971149249
"Cc1ccccc1CCNC(=O)COc1ccc(C#N)cc1
",2.6044,0.8879580361700001,1.7892464341098346
"C[C@H]1CN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C[C@H](C)O1
",1.4197,0.925985187598,4.000671300487772
"COc1cc(OC)c2nc(N)sc2c1
",1.8957,0.827062217946,2.1799598756329672
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)O[C@@H](C)c1cccc(F)c1
",3.9659,0.753060182023,3.0136580760828764
"Cc1ccsc1C[NH2+][C@H](C)CCCO
",1.28092,0.74368481155,4.184832177321557
"CCC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
",3.90192,0.445523364399,2.4426779558326395
"CCCS(=O)(=O)N1CCCc2cc(NC(=O)/C=C/c3cccs3)ccc21
",3.8924,0.736193170654,2.4935457056798764
"CCCCN(C)C(=O)[C@@H]1C=C(COc2ccc3c(c2)OCO3)N=N1
",2.7709,0.765531923021,3.477006109023089
"Cc1[nH+]ccn1CCCNC(=O)Nc1ccc2c(c1)OCO2
",1.55112,0.830218774033,3.0792031648790648
"Clc1cc2c(cc1/C=N/Nc1nc3ccccc3s1)OCO2
",4.1244,0.556991431051,2.3531243039323204
"COC[C@](C)(O)CNC(=O)C1(c2cccs2)CCCC1
",2.0735,0.848588309178,3.23963013004706
"COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Br)c2)cc1OC
",5.72092,0.489231590929,3.5339560071726126
"CNC(=O)Cn1ccc2ccc(NC(=O)C(=O)N[C@H]3CCC[C@H](C)C3)cc21
",2.0207,0.7226801357989999,3.1212189542028987
"NC(=O)CC[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[O-]
",0.4989,0.715008828194,2.8694129001427364
"CN(C)c1nc(NCc2noc(C3CCCC3)n2)ncc1F
",2.3344,0.90875957496,2.7170200604834616
"CCCn1ccc2ccc(NC(=O)C(=O)N(C)Cc3ccccc3F)cc21
",3.7875,0.6768618608560001,2.3255221156841763
"CNC(=O)NC(=O)CCSc1nnc(-c2ccccc2Cl)n1C1CCCC1
",3.6514,0.6943133871320001,2.3669027850148456
"Nn1c(SCc2ccccn2)nnc1C(F)(F)F
",1.6980000000000002,0.6871039413429999,2.441357579838068
"CN(Cc1cscn1)C(=O)COCC[NH3+]
",-0.64,0.6890258791399999,3.370033118803917
"Cc1nc2ccc(NC(=O)Cc3ccon3)cc2o1
",2.30542,0.77939371147,2.46134628618186
"CC(=O)N1CCC(C(=O)N2CCC(c3[nH+]ccn3Cc3ccccn3)CC2)CC1
",1.71,0.7960120895589999,3.1515923940486985
"O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C(=O)Nc1ccccc1C(F)(F)F
",1.3043,0.491850615512,3.2144946850347584
"CCC(=O)N(CC)Cc1ccccn1
",1.8401,0.733801309975,1.9712237809584088
"CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1
",2.1334,0.717698473014,2.292182823946982
"CC[C@@H](CCO)CNc1cc(OC)c(F)cc1N
",2.237,0.6560402436389999,2.8567480102550733
"COc1ccc2c(c1)CC[C@H](SC1COC1)[C@H]2[NH3+]
",1.425,0.90916106456,4.063859335241764
"O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)Nc1ccc(OC(F)(F)F)cc1
",4.039,0.615441532237,2.320104261415379
"Cn1cc(CNC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cn1
",2.8997,0.8484739104610001,2.1993556648790644
"CC[NH+](CC)[C@](C)(CC)[C@H](N)c1ccc(C(F)(F)F)cc1
",2.7986,0.826354256197,4.142525917176877
"CC(C)N(Cc1[nH]cc(-c2ccc3c(c2)OCO3)[nH+]1)C(=O)c1ccc(F)cc1O
",3.12,0.682156907002,3.3514688614837014
"CCCN(CCC)CN1C(=O)C(=O)c2cc(Br)ccc21
",3.0579,0.739511229797,2.3706827883984314
"COc1ccccc1N1CCN([C@H](C)C(=O)NCCc2c[nH]c3ccccc23)CC1
",3.0459,0.626017023063,2.5217182177159057
"C[C@H]1CCC[C@@H](OC[C@H](O)C[NH2+]C[C@]2(C)CCCO2)C1
",1.0751,0.745923158037,4.775471024067222
"Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1NC(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1
",5.140619999999998,0.355378317845,3.1699290730458434
"C[C@@H](N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc([S@](C)=O)cc1
",3.8284,0.7978504084460001,3.2178284073730428
"CCN(C(=O)CSc1ccc2c(c1)OCCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.4736,0.496216058161,2.582377127315958
"C[NH+](C)CC/N=C1\C(=O)C(=O)[C@H]1NCCCO
",-2.9357,0.343863124582,4.596442228010751
"C[C@@H](CC1CCCC1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",3.5609,0.870713571055,3.10378955761526
"Cc1cc(-c2cccs2)nc(SCC(=O)c2ccccc2)c1C#N
",4.9652,0.461317074765,2.249876282250888
"C[NH2+][C@]1(CO)CCC[C@H](Oc2cc(C)ccc2C)C1
",1.54914,0.8745055744329999,4.045880114790929
"CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1
",4.0125,0.453002188951,1.9531401993873447
"CCOc1ccc(C2=CCN(C(=O)CCSc3ccccn3)CC2)cc1
",4.2784,0.656358352733,2.329216331568924
"COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O
",3.8918,0.489916543473,3.790613213221288
"O=C(NC1(c2cccc(F)c2)CCOCC1)c1ccccc1F
",3.4005,0.92330221749,2.2571090037430643
"CN1CC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O
",0.0963,0.694472351555,2.899849868075327
"C=CCN(C(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1ccccc1
",5.904,0.420012948692,3.324783226107524
"N#Cc1c(N)nc2c(c1-c1cccn1-c1ccc(Cl)cn1)COCC2
",3.11428,0.755818442139,3.020705082330489
"CC1=C[C@@H](C)[C@]2(CO)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C
",3.3136,0.835412574677,4.808584069980778
"[NH3+]CCN1CCCN(C(=O)Nc2ccc(F)cc2)CC1
",0.6072,0.868253134681,2.4005060787922474
"COc1ccccc1-c1ccc(O)c(C(=O)[O-])c1
",1.4313,0.893965451318,2.214607425991914
"Cc1noc(N)c1C(=O)Nc1ccccc1F
",1.95662,0.8377811388840001,2.0405674001711613
"Cc1ccc(NC(=O)NCCC(C)C)c(OCC(=O)N(C)C)c1
",2.62962,0.808200512184,2.0672730235941827
"CC(C)Cc1ccc([C@@H]2C[NH2+][C@@H](C(C)C)CO2)cc1
",2.5444,0.884729265416,4.018046733078301
"CC[C@@H](C)n1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12
",2.61622,0.542480039379,3.0517535726249783
"CS(=O)(=O)NCCCOc1ccc(-c2ccccc2)cc1
",2.6717,0.797030109931,1.6806274665860157
"Nc1nnc(S[C@H](F)C(=O)[O-])s1
",-0.7421,0.6869973599150001,4.100800882327196
"O=[S@](Cc1cccc(F)c1)Cc1cn2cc(Cl)cc(Cl)c2n1
",4.2291,0.672373110376,3.1827723338133103
"CN(C)c1nc(C[NH2+]C(C)(C)C)c(-c2ccccc2)s1
",2.738,0.93410789267,3.2112953758110176
"COc1ccc(C(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)cc1
",3.7391,0.841276079077,1.6456481886054029
"OCC[C@H]([NH2+]C1CC1)c1ccsc1
",0.8974,0.735362475959,4.4532180808034445
"CCC[C@@H](C)NC(=O)NCCc1c[nH]c2cc(C)ccc12
",3.50662,0.730987428716,2.5574642923945543
"CC(C)C(=O)N1CCN(CCS(C)(=O)=O)CC1
",-0.1688,0.728476653221,2.0845281203020942
"O=C(c1cccc(F)c1F)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1
",4.5828,0.463663363243,2.5053360112947054
"Cc1ccc(NC(=O)NC[C@@H](O)c2ccc(F)cc2F)cc1
",3.12832,0.8017207452130001,2.3360582061641235
"Cc1nn(C)c(N(C)C[C@H]2CCC[NH+]2C)c1C=O
",-0.34568000000000004,0.7710332967899999,4.93772805811553
"CC[C@H]1C[NH2+]CC[C@H]1NC(=O)OC(C)(C)C
",0.873,0.7494941199609999,4.351383987249976
"CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC
",5.1253,0.368602276009,2.8454205840645117
"Cc1cc([N+](=O)[O-])cnc1N(C)Cc1ncnn1C
",1.06312,0.61239683172,2.7758326713351678
"Cc1cc(CN2CCN(C(=O)NC[C@@H](C)C[NH+]3CCN(C)CC3)CC2)no1
",-0.72338,0.7130076129520001,3.9556663953947417
"C[C@@H](Oc1ccc(N)cc1)C(=O)[O-]
",-0.214,0.6742802032549999,2.888855348400712
"CSc1ccc(NC(=O)[C@@H]2CCCN2C(N)=O)cc1Cl
",2.5435,0.840478304511,2.659028936240865
"CN(C)c1cc(N2CCC[C@H](NC(=O)NCc3ccco3)C2)ncn1
",1.6038,0.8643342841949999,2.9437139224806166
"Cc1ccc2cc(CNCCc3ccccc3)c3nnnn3c2c1
",2.9182200000000003,0.570125457665,2.2669595645533995
"CC[NH2+]C[C@@H]1CCO[C@@H]1c1ccccc1OC
",1.3561,0.8465358757260001,3.990109198265583
"CCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1
",3.2818,0.913581048698,2.0525797336842224
"COc1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1
",4.4316,0.625253635921,2.002787058041708
"Cc1ccc(-c2nc(CNC(=O)N3CC[C@H](OCCC(C)C)C3)co2)cc1
",3.99662,0.7706916048770001,2.8723217400500864
"CCOC(=O)Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2ccccc12
",2.2799,0.661048138965,2.102030524214756
"O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(Nc2ccccc2)=N1
",1.7529,0.770891056614,2.98274198309818
"COc1ccccc1-c1cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CO)nc(C)n1
",1.21362,0.889101584436,5.2918795179460485
"CCCn1c(C[NH+]2CCC(C)CC2)nc2cc(NC(=O)c3ccccc3OC)ccc21
",3.522,0.599504508949,3.128817446039736
"C[C@@H](C(=O)NCCC1CCCCC1)n1cncn1
",1.9257,0.873343756845,2.731471455491155
"O=C(NC1CCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
",3.459,0.654634562619,2.6081604190108774
"C[C@@H](C[NH3+])CN1CC[NH+](Cc2cn3ccccc3n2)CC1
",-1.0872,0.7735237071,4.731716174327568
"CCc1nn(C)cc1NC(=O)C(=O)N[C@@H]1CCCc2occc21
",1.7078,0.850304690331,3.3567645006979263
"CC(C)(C)[C@@H](NC(=O)c1ncccc1C(F)(F)F)c1cccs1
",4.6791,0.8409228060930001,2.989182546126443
"Cc1ccnc(O[C@@H]2CC[C@@H]([NH3+])C2)c1
",0.93182,0.7705850713779999,3.9938003999193623
"Cc1ccc(F)c(C[NH2+][C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1
",0.7115199999999999,0.8373998261839999,4.269425939888269
"Fc1ccc(/C=N/n2c([S-])nnc2C(F)(F)F)cc1
",2.224,0.484788783549,3.1365702452996658
"C[C@@H]1CCc2c(sc3nn[nH]c(=O)c23)C1
",1.5044,0.740184475609,3.2890333274692507
"COc1cc(C(=O)OCc2cc3cc(C)ccc3[nH]c2=O)cc(OC)c1OC
",3.21932,0.647803199364,2.1814927517632534
"Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccccc2F)cc1
",3.04082,0.638494679418,2.0940726138289167
"CCc1ccc(/C=c2/sc(=C(C#N)C#N)n([C@@H](C)c3ccccc3)c2=O)cc1
",3.10816,0.684011220059,3.1264473244427813
"Cc1cc(=O)n2c(CCNC(=O)COc3ccccc3F)csc2[nH+]1
",1.36032,0.7273555814470001,3.249382330434498
"Cc1nn(C)c(C)c1OCC(=O)O[C@@H](c1ccc(F)c(F)c1)C(C)C
",3.63444,0.7257275584039999,3.0067559144438767
"C[C@@H](c1cccc(O)c1)N(C)C(=O)NCCc1ccc(-n2cccn2)cc1
",3.523,0.686731294314,2.7145978639262096
"Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N(C)Cc1ccccc1
",4.5510199999999985,0.585241086575,2.6130945689066287
"COc1cccc(/C=N/c2cc(NC(C)=O)c(Cl)cc2Cl)c1
",4.711,0.785177728573,2.234998767022823
"CCCC[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
",2.6547,0.821190844797,3.197260649891451
"O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCc2cc(F)ccc2C1
",3.5352,0.586617105444,2.209122352354971
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCCn1cccn1
",1.39242,0.8237457926839999,2.690741970776031
"C/C=C(/C)C(=O)O[C@@H]1CCC[C@H]1n1cccn1
",2.4861,0.5952950890500001,3.5802354345293192
"CCCCn1cnc2c(-c3cccc(Cl)c3)csc2c1=O
",4.5785,0.674376694305,2.271189005047553
"Cc1ccc([C@H](Sc2ccncc2)[C@H](C)[NH3+])o1
",2.44682,0.846446333932,3.834900819144704
"CNC(=O)CCSc1ccc(C)cc1
",2.22322,0.77240400256,1.826453366757228
"CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O
",4.0727,0.533486276269,2.286605492511164
"COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C
",5.3733,0.363071478744,3.023144389879725
"COc1cccc(CN2CC[NH+](Cc3ccc(-n4cccn4)cc3)CC2=O)c1
",1.3082,0.712723378883,3.581587351041684
"C/C=C\C=C\C(=O)OCCCC
",2.462,0.272485546553,2.465382120848396
"O=C(c1ccc([O-])nn1)N1CCN(Cc2ccncc2)CC1
",-0.0968,0.8107721355609999,2.60417840526368
"COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2ccccc2[nH]1
",4.4642,0.595616174555,2.14896725738458
"Cc1nn(-c2ccc(F)cc2)c(C)c1C[NH2+]CCNC(=O)C(C)C
",1.46384,0.761261485423,3.062690845948061
"C[C@H]1OCC[C@@H]1C(=O)Oc1cccc(I)c1
",2.6216,0.473032227931,3.312959443421711
"CC(C)[C@@H](CO)NC(=O)[C@@H](C#N)Cc1ccccc1
",1.50198,0.821633354071,2.942647012189612
"O=C(CSCc1nc(-c2ccccc2)no1)NCc1ccccc1Cl
",3.9396,0.655972112774,2.03653827516505
"Cc1cc(O[C@H]2CC[NH2+]C2)ccc1Br
",1.47202,0.861066781807,4.0291790412268815
"CC(=O)N/C(=C\c1ccccc1)C(=O)NC[C@@H]1CCCO1
",1.4588,0.8141295232699999,2.589551306736144
"CC(=O)N1CC[C@H](C(=O)O[C@@H]2CCc3ccccc3C2)C1
",1.9555,0.7855220915950001,2.9064084346593937
"CC(C)[C@H](C[NH3+])c1nc([C@H]2CSCCO2)no1
",0.8556,0.8799549962600001,4.6359585114523965
"CCO[C@H](C)c1noc(CSc2nccn2CC)n1
",2.6758,0.7244339247220001,3.2125315016233635
"C=CCNC(=O)c1ccc(N2CCCCC2=O)cc1
",2.1193,0.8441606287360001,1.95912586660144
"C[C@@H](c1nnc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1-c1ccc(F)cc1)[NH+](C)C
",3.8945,0.387377408207,3.720329217532053
"[NH3+]C1CC(CNC(=O)c2cccc(C(F)(F)F)c2F)C1
",1.5948,0.823746136372,2.9164348084538467
"CC[C@@H]1CCCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)C1
",3.68024,0.836416703573,2.545803069479513
"CC[C@@H](C)N(C)S(=O)(=O)c1ccc(CCl)cc1F
",2.9835,0.7749642752600001,2.7845954199881966
"C[C@H]1C[C@@H](c2ccc(F)cc2)CN1Cc1c[nH]nc1-c1cccnc1
",3.9888,0.755974155547,3.48256517579902
"C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](CC2CC2)CC1
",0.78,0.661837568399,5.139202160047279
"COc1ccc([C@H](NC(=O)c2cnc(C(C)(C)C)s2)C2CCOCC2)cc1
",4.3469,0.7926332359010001,2.9613462392351138
"CC(C)NC(=O)CCCC(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
",3.5042,0.8108452270000001,2.2965428960570677
"CC(=O)Nc1cccc(-n2nnnc2SCc2cc(=O)oc3cc(C)c(C)cc23)c1
",3.63624,0.37745705993,2.433954756720091
"Cc1csc(CN(C)C(=O)[C@@H]([NH2+]C2CCOCC2)C(C)C)n1
",1.17692,0.864417827304,4.0430461002372615
"Cc1ccc(-c2cc(C(=O)NCCn3nccc3C)c3c(C)nn(C)c3n2)cc1
",3.18706,0.561237171467,2.3873054468495565
"CCOc1ccc(-c2csc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1
",4.2482,0.53410042788,2.5572561176631208
"O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1
",2.0453,0.8628215907469999,4.255054593076041
"O=C([O-])c1cncnc1N1CC[C@H]2[NH2+]CCC[C@]2(CO)C1
",-2.2453,0.69157640458,4.965458434659395
"O=C(NCc1ccccc1-n1ccnc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",2.6888,0.386432460282,2.329307252549711
"O=C1CCCC[C@@H]1[C@H]1CCCCN1C(=O)c1cccs1
",3.5021,0.817155348816,2.9840356759316613
"CCCCC[NH2+][C@@H]1CCCS[C@H]1C
",2.0241,0.678184018036,4.8465078490593365
"COc1ccc(SCC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1
",3.43,0.756010666353,2.3576702185817755
"CC[NH2+]Cc1cccc(OC)c1OCc1ccc(O)cc1
",2.0631,0.8234146534550001,2.7485443896629387
"N#Cc1ccc(F)c(CNC(=O)CCNS(=O)(=O)c2cccnc2)c1
",1.07718,0.7755300603059999,2.245405961451368
"CCN1CCO[C@H](C(=O)NCCc2cc(Br)ccc2F)C1
",1.9676,0.878985184411,2.741683849109025
"CC[NH+]1CCN(c2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCCC3)c(C)c2)CC1
",2.15612,0.472865436258,3.2702604002368303
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)O[C@@H](C)c1nccs1
",3.7115,0.7725451158300001,3.4921368942353417
"O=C(Nc1cccc(Cl)n1)[C@H]1C[C@H]1c1c(F)cccc1F
",3.7554,0.8517273151729999,3.052539021360828
"CC(C)(C)c1noc(CCC(=O)NC[C@@](C)(O)c2ccc(F)cc2)n1
",2.4627,0.835779622718,2.911259058227221
"Cc1cnc(CNC(=O)N[C@@H]2CCC[C@@H](C(=O)NC(C)C)C2)s1
",2.33412,0.771315118943,3.2148646352779817
"CCCN(CCOC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",1.2243,0.7990611337819999,2.005219328934194
"Cc1noc(C)c1[C@@H](C)[NH2+]Cc1cn(C)nc1C(C)C
",1.97294,0.91358995713,4.1128957893877205
"C[C@@]1(c2ccc(F)cc2F)NC(=O)N(Cc2nc(C3CC3)no2)C1=O
",2.1924,0.858478892614,3.0007295579321207
"O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCC1
",2.8412,0.80711408317,2.277473893385024
"Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4CCC[C@@H](O)C4)cc3)cc12
",3.71814,0.629915687758,2.7888919617358674
"CC[C@@H](NC(=O)NCc1ncnn1C)c1cc(F)ccc1F
",2.0438,0.8917677455930001,2.8933568190266716
"CC(C)(C[NH3+])NC(=O)[C@]1(C)CCCO1
",-0.3078,0.680824022244,4.268196962224802
"COc1cc(OC)c(NC(=O)Cc2cc3ccccc3[nH]c2=O)cc1F
",2.8656,0.7310663653720001,2.109137181771354
"Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nsc1C(=O)[O-]
",-0.2525,0.8217595129440001,2.7638489154994113
"Cn1cccc(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1=O
",0.7346,0.90867928596,2.890811304246924
"CC[C@](C)([C@H](Cc1ccccc1Cl)[NH2+]C)N1CCOCC1
",1.9452,0.874733851533,3.942196648479472
"C[C@@H]1CC(C(=O)NCC(C)(C)C[NH+](C)C)C[C@@H](C)O1
",0.4769,0.7792045689910001,4.386271296213281
"COc1cccc(/C=C2\SC(=S)N(CCC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)c1
",1.7134,0.538080527763,3.145979254635277
"COC(=O)c1ccc(NC[C@@H](C)c2nc(-c3ccccc3)no2)nn1
",2.5288,0.6823047363879999,2.8630562301729245
"CC[C@H](C)n1ncc(C(=O)Nc2ccc(N3CCCCC3)cn2)c1C1CC1
",4.3691,0.788629747121,2.9967303314586786
"O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nccs2)cc1
",4.481,0.709731316216,1.8243781197017304
"CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
",2.8868,0.7696291550830001,2.2765894719311675
"CN(C)c1ccc(C(=O)N2CCO[C@H](C(N)=S)C2)cc1
",0.8797,0.851372713134,2.8035978872898166
"O=C(Oc1ccc(-n2cnnn2)cc1)C1CCCCC1
",2.148,0.634387455659,2.1169238788334184
"Cc1ccc(SCC(=O)NC(=O)NCCC2=CCCCC2)nc1
",3.19842,0.6101439969,2.4478460666801283
"CSc1cccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12
",3.3228,0.7919303513079999,2.3423317939113217
"Cc1cc(Cl)cc(C)c1Oc1cc([C@H](C)O)ccn1
",4.19744,0.8781748307449999,2.757773020361036
"CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CC)c2n1
",1.3011,0.592005556698,2.599476236176644
"CCC(CC)[C@@H](CO)Cc1ccccc1
",3.2738,0.7443941716320001,2.488994431481517
"O=C(Cn1cc[nH+]c1)Nc1ccccc1OCC(F)(F)F
",1.882,0.922131100274,3.1696175448128727
"C[C@H](O)[C@@H]([NH3+])CNC(=O)Cc1ccc(F)c(F)c1
",-0.3852,0.698420395565,3.4687217786806785
"Cc1ccc(-c2ccoc2Br)cc1
",4.017519999999998,0.7035321458949999,2.0671287312978066
"Cc1cccc(OCC(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)c1
",2.09012,0.8513625137749999,2.517418973585782
"CCCCC[C@@H]1C(=N)NC(=O)N1C(C)C
",2.34617,0.6744319857559999,3.596555035877121
"CCCc1cc(Br)cs1
",3.4631,0.678076789785,2.2873800072255577
"CN(CCN1CCOCC1)C(=O)c1c[nH]c2cccc(F)c12
",1.7112,0.942698414413,2.3657585220219217
"O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1
",2.029,0.642529597327,3.4459330636172774
"C[C@@H]1CCCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)C1
",3.4183,0.719014481848,2.8446327979863
"O=C(CSCC(=O)Nc1cc2c(cc1Cl)OCCCO2)Nc1ccccn1
",3.2067,0.7523123053149999,2.308185133435656
"N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccccc1
",2.73728,0.663974275642,3.361278468372939
"O=C(NN1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
",3.0179,0.779647945625,2.1232475056579907
"O=c1oc2cccnc2n1CCOc1ccc([N+](=O)[O-])cc1Cl
",2.6301,0.522806430353,2.3315835599560817
"CCc1ccccc1-n1cc([O-])c(C(=O)N2CC(C)(C)C2(C)C)n1
",2.7689,0.866177700642,3.3389447566527397
"CCCN(CC(F)(F)F)[C@@H]1CCc2cc(N)ccc21
",3.5304,0.8297592565270001,3.0440688783492025
"Nc1ccc(Cl)cc1S[C@H]1CC(=O)N(C2CC2)C1=O
",2.3042,0.6876669032539999,3.0484996475799715
"O=C(Nc1ccc2[nH]ncc2c1)c1ccc[n+]([O-])c1
",1.4486,0.5412461493199999,2.4587331393287126
"CC1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
",3.4573,0.815575727092,1.8555177534333964
"CC[C@@H](C)[C@@H](O)CNC(=O)c1ccc(-n2ccnn2)cc1
",1.4041,0.8506383435100001,3.0601637931991608
"COc1cc(C(C)=O)ccc1O[C@H](C)[C@@H](C)O
",2.0459,0.8012200137090001,2.6969083191447045
"Nc1c(-c2nc(-c3ccc(F)cc3)no2)nnn1-c1cccc(Cl)c1
",3.359,0.5929588614060001,2.307860851561258
"CCc1nn(C)cc1CNc1ccc(O[C@@H]2CCOC2)cc1
",2.7623,0.886096119112,2.9347341204138075
"N#C/C(=C\c1cc(Cl)c(O)c(Br)c1)C(=O)NCc1ccccc1
",4.03148,0.588278776036,2.2353301575892197
"CCOc1cc2c(cc1/C=C(\C#N)c1nc3ccc(OC)cc3[nH]1)OCO2
",3.76308,0.673923965974,2.585133062429737
"Cc1cc(C)nc(NNS(=O)(=O)c2cc(Cl)sc2Cl)n1
",2.76714,0.821398576558,2.723613231288873
"CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1CC(N)=O)c1ccccc1
",2.1664,0.695993843752,2.5302440988445594
"Cc1c(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cnn1C1CCOCC1
",0.33842,0.859630801235,4.189166125662597
"Cc1cc(C)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1
",4.19954,0.733732467074,2.5587119994036933
"C[C@H](OC(=O)CSc1nncs1)c1ccc(Cl)s1
",3.6495,0.6050354459589999,3.259985465237065
"CCC1(CNC(=O)NCCc2csc(C)n2)CC1
",2.48342,0.830952162063,2.550916656761146
"COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2)c(F)c1
",1.7297,0.640789440066,3.0553093989561457
"O=C(NCCc1cccs1)NC[C@H](O)c1ccc(Cl)cc1
",2.9768,0.757161186217,2.468741306736144
"Cc1ccc(-c2noc(C[S@@](=O)[C@@H](C)c3ccccc3)n2)cc1
",4.05492,0.683498337958,3.0729852865017584
"CCCCN(C)C(=O)NCc1ccc(OC(C)C)cc1
",3.4153,0.8132284355589999,1.8991834876991296
"COC(=O)c1cc(F)ccc1N[C@@H]1CS[C@@H](C)C1
",2.9182,0.848886384776,3.348930394065293
"CC[NH2+][C@@H](c1ccc(C)cc1C)[C@@H]1CCO[C@@H]1C
",2.35284,0.870235068674,4.413326798599863
"Cc1nsnc1COc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1
",3.75116,0.72785270838,2.3927859714108326
"CN(C[C@@H]1CCC[NH+](C)C1)c1ccc(C(N)=O)nn1
",-1.0636,0.764002968135,4.545512045124746
"Cc1ccc(O)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1
",2.79002,0.510091956334,1.8891491907239464
"C[C@H](COc1ccccc1)C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.071,0.870186620879,3.25951498978478
"CCCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1OC
",4.5131,0.5270184723529999,2.736364466294912
"COC(=O)C1=NS(=O)(=O)c2ccccc2[N-]1
",0.9656,0.6927562606350001,3.7135079159077726
"CCC(CC)[NH2+][C@@H](CO)C(C)C
",0.7553,0.622830839334,4.723676394113797
"Cc1nccn1-c1cncc(N2CC[C@@H]3CCCC[C@@H]32)n1
",2.73962,0.845580048843,3.401127640614728
"COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2)c1N
",3.25802,0.65206527487,2.1981578876020578
"COCC[NH2+]C[C@H]1CCCO[C@H]1c1cccs1
",1.4256,0.789485558046,4.374496626837011
"C=CCCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
",3.2058,0.867157519777,2.5768649800744257
"CCc1cnc(CCNC(=O)/C=C/c2ccc(N3CCOCC3)cc2)s1
",2.9142,0.7541112481550001,2.4344962910830947
"O=C(Cc1cccs1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1
",2.5505,0.65690798809,3.5384430711638064
"CCO[C@H]1CCCN(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)C1
",1.5994,0.915765178036,3.2708689225650684
"CS(=O)(=O)CC1(CC(=O)OC[C@@H]2CC2(Cl)Cl)CC1
",1.9383,0.558220223396,3.6246596340350186
"COC(=O)C[C@@H]1CCCCN1C(=O)[C@H]1CCN(c2cc(C)cc(C)c2)C1=O
",2.60054,0.6002033396540001,3.193483391449861
"Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccn(C(C)C)n3)nc2c1C
",4.93254,0.451923696994,2.607312388688205
"CC[NH+](C)C[C@@H](N)c1ccccc1
",0.221,0.697147730204,4.034599948851437
"Cc1ccc(Oc2cc([C@H](C)O)ccn2)c(C(C)(C)C)c1
",4.5331199999999985,0.860842093218,2.7164673391248084
"CC(C)(C)OC(=O)C1CCC(NS(=O)(=O)Cc2ccccc2Cl)CC1
",3.6599,0.7613945617450001,2.2996186569911217
"COc1ccc(CNC[C@H](O)c2ccccc2F)cc1O
",2.3631,0.765026171973,2.4212509938287106
"CCC[NH2+][C@@H](C1=CCCCCC1)[C@H]1CCO[C@@H]1C
",2.6439,0.7453435576440001,4.878447011617613
"O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1
",3.3316,0.927229814113,2.1103275270072146
"COCCOc1ccc(C(=O)[O-])cc1Br
",0.8378,0.758200629202,2.478924488409921
"CC1CC[NH+]([C@@H](CNC(=O)C2CCN(C(=O)c3ccoc3)CC2)c2ccccc2)CC1
",2.3041,0.749101178363,3.7424329283679096
"C[C@H]1CN(c2ccc(CNC(=O)Nc3ccc(CC#N)cc3)c[nH+]2)CCO1
",2.11358,0.8511008848780001,3.6105195653017588
"C[NH2+][C@H](c1ccc(F)c(C)c1)c1ccc(F)c(Br)c1
",3.3183199999999995,0.874804833049,3.4928094108935803
"C=CCOc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1
",4.2458,0.4215603547640001,2.349343840779316
"CCCCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S
",4.0866,0.431648344292,1.9940462279940991
"O=C1[C@H](Nc2cccc(CC[NH+]3CCCC3)c2)CCCN1CC(F)(F)F
",1.873,0.8074226076790001,4.0281508556013135
"CCCC[C@H](C[C@H]1OCCc2ccccc21)[NH2+]C
",2.4425,0.821645861714,3.9287096485031623
"CN(CCC#N)C(=O)[C@@H]1CCCN(C(N)=O)C1
",0.14918,0.777972788645,2.8542709905525565
"O=C(NCCc1cccc(F)c1)Nc1ccc(CN2CCCC2=O)cc1
",3.3123,0.82029750796,1.947305181771352
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)C1=c2ccccc2=[NH+][C@@H]1C
",-1.18636,0.658276920119,4.285317364110922
"CC(=O)N1CC[C@H](C(=O)N2CC=C(c3cc(C)cc(C)c3)CC2)C1
",2.7875400000000004,0.833284606298,2.828302809467356
"C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCCc2ccccc21)c1ccccc1
",2.1085,0.871497917929,3.606198688451357
"Cc1ccc([C@@H]2CSCCN2C(=O)[C@@H]2COc3ccc(F)cc3C2)o1
",3.59492,0.7992896189390001,3.458082588865405
"O=C1C[C@H](c2ccc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)cc2)CN1
",3.358,0.6467517586289999,2.642735025407616
"O=S(=O)(Nc1cnn(-c2ccccc2F)c1)c1ccc(Cl)cc1
",3.4656,0.765556216146,2.018087465281525
"O=C(Cn1nc(-n2cncn2)ccc1=O)NCC(F)(F)F
",-0.4975,0.853943374946,2.6072704108830984
"N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
",4.64668,0.408702951231,2.402862361650657
"C[NH+](C)CC(=O)N1[C@H]2CC[C@@H]1Cc1c2cnc2cc(-c3cccc(F)c3)nn12
",1.2681,0.753278309102,4.855281596194035
"O=S(=O)(NCCc1cccc2cccnc12)c1ccccc1
",2.7558,0.7835617824879999,1.8596642225713715
"CCC/C=C/C(=O)C(=O)c1ccccc1
",2.7947,0.415144886298,2.2731770748478723
"Cc1c(C(=O)N2C[C@H](C)Cc3ccccc32)c(=O)oc2ccccc12
",3.94042,0.6123920067440001,2.765849865059165
"C[NH+]1CCC[C@H](CNC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)[C@@H]1c1cccs1
",0.6671,0.6288843086729999,4.734252425765263
"Cc1ccc(-c2cc(COC(=O)C[C@H]3CSc4ncc(C)c(=O)n43)no2)cc1
",3.29544,0.473794689489,3.1905879232743297
"OCC[C@H]1C[NH+](C2CCCC2)CCN1Cc1ccc(F)cc1
",1.2198,0.8663389979709999,4.136871056029367
"O=C1[NH+]=c2cc3c(cc2=C[C@H]1/C=C1/SC(=S)N(c2cccc(O)c2)C1=O)OCCO3
",-0.2507,0.509478014137,4.152372094713007
"C/C(=C1\C(=O)NC(=O)N=C1[O-])c1cc(C)ccc1O
",0.48272,0.7306059751649999,3.22161183945212
"CC(=O)Nc1cc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1C
",3.83532,0.750900071724,2.0513540933195
"Cc1ccnc(N2CCCO[C@H](C[NH+]3CCCCC3)C2)n1
",0.44912,0.8963208372579999,4.141792845197682
"C[C@@H](CNC(=O)[C@H](C)Oc1ccc(F)c(F)c1)Nc1ccccc1
",3.3489,0.80116729738,2.7386874919256243
"COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1
",4.4495,0.6930767455689999,2.782054044084525
"C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)N(C)Cc1ccccc1
",3.6109,0.671043252502,2.650006230172924
"C[C@@H](O)C1CC[NH+](CC(=O)NC2CC2)CC1
",-1.0593,0.603018672925,4.506534413400557
"Cc1cnccc1CN(C)C(=O)CC12CC3CC(CC(C3)C1)C2
",3.95492,0.8141690105380001,3.7025849538027273
"CCOC(=O)/C(=N/O)c1csc(N)n1
",0.4667,0.337103347843,2.738222690955297
"COc1cc(OC)cc(-c2nnc(SCc3ccc(F)cc3)o2)c1
",4.1852,0.599560935113,2.0837625698763063
"CCc1nn(C)c(OC)c1C[NH+]1CCCCC[C@@H]1c1ccco1
",2.2843,0.921481137887,4.489839132655603
"CCOc1c(Br)cc(C(=O)NNC(=O)c2cc(C)oc2C)cc1OC
",3.1410400000000003,0.728394252213,2.25575281988705
"CCN(C(=O)c1csc(-c2cccs2)n1)c1cccc(F)c1
",4.6774,0.664182244044,2.3037805000439
"O=C([O-])c1ccc(-c2ccc(OCc3ccccc3)cc2)nc1
",2.6911,0.7236977684999999,2.0624079704480014
"C[C@H](CS(C)(=O)=O)N(C)C(=O)c1ccc(OCC(F)F)nc1
",1.2306,0.757385478751,3.1506601151087685
"CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2cccs2)cc1
",5.0029,0.70491718103,2.560043825656789
"O=C(Nc1ccc(F)cc1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)CC1
",3.1135,0.493274917828,2.591453545398119
"CS[C@@H](C)c1cccc(NC(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)c1
",4.8898,0.689962220599,3.3739319959985785
"CC[C@](C)(NC(=O)[C@@H](C)CC1CCCC1)C(=O)OC
",2.6607,0.75135369314,3.214777920647668
"C[C@H](NC(=O)NOCc1ccccc1)c1ccc(Cl)s1
",3.8935,0.7961269145280001,2.66829578938772
"Cc1cccc([C@H]2CC(c3ccc(Br)s3)=Nc3ncnn32)c1
",4.52442,0.633726651897,3.1664992646445773
"CCCCN(C)S(=O)(=O)[N-]c1cccc2cccnc12
",3.2167,0.808213660398,3.1693366745123166
"CSc1ccc(C(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cn1
",3.60022,0.830009264956,2.19389002274219
"NC(=O)C1([NH+]2CCCCC2)CCN(Cc2c(C(=O)N3CCCC3)nc3ccccn23)CC1
",0.459,0.723283471858,3.6361190624951916
"CCOCCC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1
",3.1101,0.820802838654,2.2348495591098327
"O=C1NCCC[C@H]1NC(=O)[C@H]1CCN(c2ccc(F)c(F)c2)C1=O
",0.7125,0.811542041703,3.2095001210875083
"COC(=O)c1cccc(CCNC(=O)Cn2cccn2)c1
",1.0286,0.816482153334,1.9766697742783244
"COCCOc1ncccc1NC(=O)Cn1c(=O)oc2ccccc21
",1.6534,0.6610120906279999,2.2239820054074113
"CCN(CC#N)C(=O)[C@H](C)CCc1cccc(F)c1
",2.76648,0.735662047046,2.8241200617811533
"NC(=O)NC(=O)CCCSc1nnc(Cc2cccs2)o1
",1.7891,0.596746734245,2.5645428512014004
"O=C(CCCNC(=O)c1ccco1)Nc1cc(-c2ccco2)ccc1F
",3.8274,0.6107223060279999,2.1581581048482756
"Cc1cccc(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)c1
",3.85082,0.903847275713,2.2559190676694154
"C[C@H]1CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1[NH3+]
",0.8275,0.819851550669,3.661828253678255
"CCC[C@@H]1CN(Cc2cn[nH]c2-c2cccc(C)c2)CC[NH2+]1
",1.93282,0.891288331982,3.7835877261830384
"CCSc1ccc(C(=O)N2CCC[C@H]2c2ccccn2)cn1
",3.5659,0.7900499213459999,2.7750749857984243
"O=C(Cn1ccccc1=O)NCC1(Sc2ccccc2)CC1
",2.2894,0.8914530073029999,2.5320837967471963
"Cc1cccc(-c2noc(CCC(=O)Nc3n[nH]c4nc(C)ccc34)n2)c1
",3.19604,0.5557295757249999,2.461927145269975
"CC(=O)Nc1cc(NCc2ccc(-c3ccccc3F)s2)ccc1C
",5.43312,0.621365327729,2.0782473358516143
"COc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1
",4.2802,0.504641746095,2.9501650740279626
"CC[C@H]1c2ccsc2CCN1C(=O)CCSc1nc(C)n[nH]1
",3.19282,0.8393349963079999,3.4479846698643577
"CCOc1ccc(NC(=O)CN2CCc3nc(NC(=O)NC(C)C)sc3C2)cc1
",3.0685,0.6358717316120001,2.2890382798701943
"CCC(=O)N1CC[C@@H](C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)C1
",0.8588,0.781833028591,2.7573464374811345
"CCOC(=O)c1c(C2CC2)csc1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
",4.7252,0.381237626382,2.3780665425514176
"COc1ccccc1N1CC[C@H](CNc2ccncc2[N+](=O)[O-])C1
",2.9368,0.642654660128,2.6789479150431545
"CC(C)c1ccc(NC(=O)c2nnn3c2nc([O-])c2ccccc23)cc1
",2.7268,0.612226126518,2.684682504016676
"CCCc1nc(-c2cnn(C)c2C)nc(NC)c1Br
",2.9422200000000003,0.930828175632,2.721664919855879
"CNC(=O)NC(=O)CN1CCC(=O)Nc2cc(F)ccc21
",0.4299,0.753181338701,2.381599588601931
"C[C@@H](NC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)c1nnc2ccccn12
",3.299,0.740832955025,3.3301516087845915
"CC[NH2+]CC(=O)Nc1ccc(OCC)cc1
",0.6071,0.7558795389049999,2.7459792445791016
"CCOC(=O)[C@]1([NH2+]C(C)C)CC[C@@H](n2cc[nH+]c2C)C1
",0.60932,0.818843934506,5.3512554347934875
"Cc1cc(=O)n2nc(NC[C@H](c3ccccc3)[NH+]3CCCC3)sc2n1
",1.29132,0.731417340543,4.072778121637623
"CC[C@@H](C)N(C)C(=O)N[C@@H]1CCCOc2c1ccc1ccccc21
",4.4934,0.863151493987,3.1277794281719933
"COCCNC(=O)CNC(=O)NCc1ccc(C)cc1
",0.55682,0.650317238476,1.7782383228639633
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
",4.1738,0.410859082318,2.4099330673142147
"CCc1ccc([C@@H](CO)NC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1
",2.99052,0.620861130497,2.738403283453632
"COC[C@H](NC(=O)N[C@H]1c2ccccc2C[C@H]1C)c1ccco1
",3.1998,0.877287411883,3.481124935791572
"Cc1ccccc1C1(CNC(=O)NCCc2ccccn2)CC1
",2.96352,0.8534805949609999,2.221792919826981
"C[NH+](CCCNC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C1CCCCC1
",1.1218,0.607807475335,3.978813358096176
"Cc1cc(C(=O)COc2ccc3c(c2)OCO3)c(C)n1Cc1cccs1
",4.20514,0.586854769308,2.3013162586944294
"O=[N+]([O-])c1ccccc1SCC1(CS)CC1
",3.3969,0.371861854947,2.7846670068168624
"Cc1ncc(C(=O)NCCNC(=O)C2CC2)s1
",0.7075199999999999,0.772282970532,2.173346123575417
"COc1ccccc1/C=C/C(=O)[C@@H](C#N)c1nnc2n1CCCCC2
",2.90278,0.7777745169399999,3.126123537865233
"C[C@H](c1ccccc1F)N(C)C(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1
",1.6119,0.8412094990700001,4.265250395166977
"COC(=O)c1cncc(C(=O)N[C@@H](C)C2CCOCC2)c1
",1.4131,0.857881599457,2.7274363914819078
"CC[C@@H](CO)NC(=O)Cc1ccc(NC(=O)c2cccn2C)cc1
",1.707,0.728634474868,2.5695450597543825
"C[C@H]1[NH2+]CC[C@H]1C(=O)N(CC(=O)N(C)C)CC(F)(F)F
",-0.5627,0.786667091652,4.403457059322804
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCCNC(=O)c2ccc(Cl)cc2)C1
",1.0318,0.650693334656,3.5630792255651187
"CCn1c(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)nc2ccccc2c1=O
",4.6925,0.34288467711,3.3245212451023503
"OCCN1CCN(c2nc(Nc3ccccc3)c3nccnc3n2)CC1
",1.2777,0.718596934251,2.3352538650880352
"CCn1c(C)nc2cc(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)ccc21
",3.65572,0.565413215208,2.6680418445981484
"CCC(C)(C)n1c(SCC(=O)[O-])nc2cccnc21
",1.4184,0.781484855335,3.1657217245896057
"O=C([O-])CN1C(=O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21
",2.5386,0.637269091368,2.7384953544360697
"C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+](C)CC2CC[NH2+]CC2)C1
",-1.021,0.715952039595,5.494428805362023
"Cc1n[nH]cc1CN1CCN([C@@H](C)C(F)(F)F)CC1
",1.78652,0.920397594603,3.5114484641480184
"O=C1CN(C(=O)COC(=O)c2ccc(Br)o2)c2ccccc2N1
",2.1842,0.8289216693870001,2.357614329186852
"C[C@@H]1CCC[NH+](Cc2ccc(CNC(=O)c3ccc(NC=O)cc3)cc2)C1
",1.9997,0.6599259778109999,3.813330539378857
"Clc1cccc(Cl)c1OCCOc1cccc2cccnc12
",4.9994,0.589802133984,1.974044270648294
"O=C(CCOc1ccccc1)NNC(=O)Nc1ccccn1
",1.7034,0.738638435637,1.9339877802636811
"CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)Cc3ccccc3)sc2c1
",2.6434,0.605049603538,2.24623062158574
"COc1ccc(-c2nc(C[NH+](C)CC(C)C)c(C)o2)c(OC)c1
",2.33792,0.8518591538770001,3.6171703164206654
"Nn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccnc1
",2.9379,0.406690619255,2.1208369647591496
"CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1
",1.3782,0.690670128757,3.0697371046357405
"CC1CCN(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)CC1
",0.1225,0.727309839117,3.877094701757601
"CC1(C)CC(=O)C/C(=N\Cc2ccccc2)C1
",3.4068,0.7484799991969999,2.5308521587636332
"CCOC(=O)C(=C(N)N)[C@@H]1CC(=O)Oc2ccccc21
",0.7714,0.487759598436,3.3030387264506564
"CCOC(=O)[C@H]1CCCC2=c3cccc(C(N)=O)c3=[NH+][C@H]21
",-1.6182,0.695254256506,4.153819855780646
"O=C([C@H](c1cccnc1)N1CCOCC1)N1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1
",1.9594,0.8477723081849999,4.532664725571242
"CCn1c(NNC(=O)CC2(O)CCCCC2)nc2ccccc2c1=O
",1.9448,0.724634422208,2.533134443110553
"O=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1
",1.7198,0.839649346825,2.586998827085912
"C=C(C)C[C@@H](O)Cc1cc(F)cc(F)c1
",2.8344,0.7554602509909999,2.8191765743386608
"COc1ccccc1/C=N/c1nc(C)cc(C)n1
",2.85264,0.770503047937,2.2572244757656708
"Cc1cc(C)n(-c2ccc(CNC(=O)CC3CCC3)cn2)n1
",2.69054,0.91900061134,2.192540975052763
"CS(=O)(=O)N1CCc2cc(C(=O)NC[C@H]3CCCO3)ccc21
",0.9175,0.906759311335,2.6452534752525185
"CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCC2CCCCC2)C1
",1.2013,0.832921493287,2.6730077648022075
"C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C
",3.5291,0.570122490784,2.4519719516144107
"COc1ccc(N2C(=O)N=C(O)[C@@H](/C=N/C3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1
",2.0528,0.6822567257809999,4.155139896927336
"Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)oc2ccc(Cl)cc12
",2.51762,0.739655697136,2.8008471871265708
"COc1ccc(C)cc1NC(=O)CO/N=C(/N)c1cnn(C)c1
",1.01272,0.47658579587,2.3586063595122955
"O=C(N[C@H]1CCN(c2c(F)cccc2F)C1)N1CCC(CO)CC1
",1.9574,0.8900195396430001,2.7811164178958023
"COc1ccc(NC(=O)C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1F
",1.658,0.651497604763,3.1174927250430042
"C[C@@H]1Cc2ccccc2N1C(=O)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
",4.0797,0.65139229318,3.2362108495834416
"C[C@H]1OCC[C@@H]1C(=O)Nc1c(F)cc(S(N)(=O)=O)cc1F
",0.9757,0.879353129212,3.3652711269670856
"Nc1nc(CSc2ncn[nH]2)cs1
",1.1357,0.75667195809,2.756281450413685
"COC1CC[NH+](CCNC(=O)Nc2ccc(F)c(F)c2F)CC1
",0.9191,0.713080192133,3.5931510710507566
"CC(C)[C@H](Oc1ccccc1C#N)C(=O)NCc1n[nH]c(=S)n1C
",2.06917,0.7849382391940001,3.1082757350492383
"CCc1ccccc1NC(=O)CSc1ncnc2c1sc1ccccc12
",5.1377,0.370308815974,2.2425503396660886
"CCc1ccc(-c2cnc([C@H](C[NH3+])CC(C)C)[nH]2)cc1
",3.0107,0.8253143416580001,3.3230235366404663
"O=C(Cn1cnnn1)Nc1ncc(Cc2ccccc2F)s1
",1.4982,0.777717477084,2.4150485975713725
"C[C@H]1C[NH+](C)[C@H](C)C[C@]1(O)Cc1ccccc1
",0.9032,0.7925709315889999,4.541147144309086
"Cc1c(CCC(=O)Nc2cc(-c3cccs3)n[nH]2)cnn1C
",2.75142,0.755829018427,2.7480310494944504
"COc1ccccc1[C@H]1CCC[NH+]1CCCc1csc(C)n1
",2.81272,0.8808697895919999,4.165809517567828
"O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)n1ncnc1N2
",5.0621,0.60751525264,3.671906279023826
"COc1ccc(NC(=O)OC(C)(C)C)c(NC(=O)C2CCC2)c1
",3.7808,0.8584128767329999,1.9508581352567127
"O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1CC12CC3CC(CC(C3)C1)C2
",4.3852,0.5562661561819999,4.364038720232891
"CC1(C)CCC[NH+]1CC(=O)N1CCO[C@@H]2CCCC[C@@H]21
",0.6137,0.8196916239759999,4.6860231518050535
"Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@H]2C#N)cc1
",3.2349,0.841763238121,3.02332940577361
"CCC[C@@H](CBr)CN1CC(=O)N(C)CC1=O
",1.0982,0.721060956621,3.3408651419743087
"C[C@H](NS(=O)(=O)[C@@H]1CCOC1)c1cc(F)c(Cl)cc1Cl
",2.9018,0.849264802518,3.425091378849432
"Cc1nc(Cc2nnc(SCC(=O)Nc3ccccc3C)o2)cs1
",3.46454,0.663470058079,2.2767558809130968
"CC1(C)CC(=O)C2(N=N2)C(=O)C1
",1.1067,0.512476985135,3.982174657141092
"Cc1ccc2c(CC(=O)Nc3nc(C[NH+]4CCCCC4)cs3)coc2c1C
",3.2561400000000003,0.6983064188979999,3.52202596183802
"O=C(NCC[NH+]1CCc2ccccc2C1)c1cc(F)ccc1Br
",1.9592,0.842895130035,3.663974312424661
"COC[C@@H](C)NC(=O)C[NH+](C)CC1CCCCC1
",0.2325,0.702404555902,4.079724855603756
"C[NH+](C)C1(CNC(=O)COc2ccccc2)CCCCC1
",1.029,0.833308641981,3.0269766973552468
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)C1
",3.5151,0.853546220044,2.4214693587198166
"CC(=O)Nc1nc(C(=O)Nc2ccc(N(C)C)cc2)cs1
",2.4198,0.909477782229,1.9661505169838944
"CCn1cc(C(=O)NCCCn2cc(C)cn2)cn1
",1.22802,0.804863709956,2.3503258666014397
"Cc1ccc([C@@H]2CN(Cc3cn(CCC#N)nc3-c3ccccc3)CCO2)o1
",3.9387,0.6297679893429999,3.1256014223362434
"O=C(c1cc2ccccc2oc1=O)N1CC=C(c2ccccc2Cl)CC1
",4.3759,0.606459106032,2.2675076433098145
"CC(C)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1
",2.8107,0.7566342106849999,2.1307887647884947
"COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)[NH+]3Cc2cc(OC)c(O)cc2Cl)cc1
",2.6603,0.7138729247419999,5.1926359481457975
"CCc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(Cl)cc2)n1
",2.3257,0.8521241151279999,3.0040944721944456
"Cc1cccc(NC(=O)COC(=O)c2sc(-c3nc[nH]n3)nc2C)c1
",2.3405400000000003,0.679096080661,2.6708744214420808
"Cc1ccc(-n2c(SCCc3ccncc3)nnc2N2CCOCC2)cc1
",3.14212,0.603334662594,2.3159890387610997
"Cc1ccc(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2)cc1N1CCOC1=O
",3.83292,0.8793544695569999,3.006633139449721
"CC[C@H](CO)NC(=O)NC[C@H](C)c1ccc(F)c(F)c1
",2.1384,0.752752951821,2.9457990711571234
"O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1cccc(Br)c1
",1.7335,0.798777584252,2.9636313356175066
"CC(C)N1CC[C@@H](N[C@@H]2CCCc3[nH]c(=O)ccc32)C1=O
",1.3512,0.892221200483,3.5744428023256267
"Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)cc1Cl
",1.78272,0.7225179486839999,2.5840128701064486
"O=C(N/N=C\c1ccccc1O)c1cc[n+]([O-])cc1
",0.7895,0.374565605197,2.451951507627081
"CC[NH2+][C@@H]1CCCC[C@H]1c1cc(Br)ccc1F
",3.1977,0.869635323752,3.9762065883754736
"COC(=O)[C@@H]1CN(C(=O)c2cn[nH]c2)C[C@H]1C
",0.2908,0.7676732454940001,3.366687173481857
"Cc1ccccc1CC(=O)NCCCn1ccnc1
",1.94052,0.8084898138850001,1.971197474993048
"CN(Cc1cnn(C)c1)C(=O)C[C@@H]1CCS(=O)(=O)C1
",0.2033,0.811951201185,3.0208579316036404
"CNC(=O)c1ccc(NC(=O)NNc2ccc(F)cc2)cc1Cl
",2.9873,0.641236712325,1.99540659989691
"CCOc1ccc(N2C(=O)C[C@@H]([C@@H](C)c3ccccc3)C2=O)cc1
",3.7685,0.763739316011,2.8048077087149803
"C[C@H]([NH2+]Cc1cccc(COc2ccccc2)c1)c1ccc(F)cn1
",3.6243,0.696572320396,3.21086263164816
"Cc1cc(-c2nnc(C[NH+](C3CC3)[C@@H](C)c3ccccc3F)o2)c(C)o1
",3.39404,0.720966983695,4.1582589190755
"CC(C)Cc1ccc(C/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2)cc1
",2.44698,0.5872057333899999,2.6229930421967094
"Cc1cc(NC(=O)[C@@H](C)Sc2n[nH]c(=O)n2C2CC2)no1
",1.32202,0.815936510669,2.967190192677789
"CCC[NH2+][C@H](c1ccc(C2CC2)cc1)[C@@H]1CCS(=O)(=O)C1
",2.0132,0.878189145263,4.072061837527714
"CC[C@@H]([NH2+]CCNC(=O)c1c(F)cccc1F)c1ccc(Cl)s1
",3.1242,0.7233222451189999,3.6755945265854986
"COc1ccc(NCc2c(Cl)nc3sccn23)c(C)c1
",3.97832,0.764588001205,2.4008534472133007
"Cc1ccncc1NC(=O)c1cccc(COc2cccc(F)c2)c1
",4.36042,0.721282676058,1.8918493130997192
"COc1ccc(C)cc1NC(=O)C(=O)N/N=C/c1c(O)ccc2ccccc12
",2.95122,0.366234384828,2.200297904935301
"O=C1CCC[C@@H]1[C@H]1CCCN1C(=O)Cc1ccc(F)cc1
",2.7284,0.853482239851,2.8444930500440098
"C[C@H]1CCC[C@H](C)C1NC(=O)NNC(=O)Nc1ccc(OC(F)F)cc1
",3.4484,0.599027121416,3.2084896883062712
"C[C@H]([NH3+])CCCc1cc(F)cc(Br)c1
",2.5413,0.860681314917,3.3722468145062345
"CCCCc1[nH]c(CN2CC[C@H]3CN(C(=O)C(=O)c4ccco4)C[C@H]32)c[nH+]1
",1.68,0.597667301472,4.3618104210356625
"C/[NH+]=C(/NCCc1nnc2ccccn12)NC1CC[NH+](C2CC2)CC1
",-2.2729,0.386920945725,4.3283650401808575
"CC[NH2+][C@H]1C[C@@H](C)C[C@H](C)[C@@H]1CN(C)CCc1cccs1
",2.8565,0.814766604543,4.57973872421946
"C[C@H](NC(=O)c1ccc(Cl)nc1)c1nc(-c2ccncc2)n[nH]1
",2.4061,0.716951294954,2.8710533334036814
"Cc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(NC(=O)C(C)C)cc3)s2)CC1=O
",4.21382,0.5470921248939999,2.76656992276909
"O=C(NCc1cc(F)cc(F)c1)c1cccc(Cl)n1
",2.9432,0.8715924112019999,2.0256942265433864
"COC(=O)[C@H]1C(=S)Nc2ccccc2O/C1=N\C=O
",1.1624,0.50304473178,3.8002353235875623
"COc1ncccc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",0.3493,0.818155530731,2.8148324878166573
"N#Cc1ccccc1OCC(=O)NC[C@H]1CCCO1
",1.2322799999999998,0.874357463617,2.4541097766816393
"Cc1ccc(S(=O)(=O)NCC[NH2+][C@@H](C)c2occc2C)s1
",1.56084,0.763956182667,3.968162075966912
"CC(=O)c1ccc(NCc2cnn(-c3ccccc3)c2)cc1
",3.687,0.709292427407,1.8600341744944484
"O=c1cc(C2CCC2)nc(-c2cccc(C[NH+]3CC(O)C3)c2)[nH]1
",0.4638,0.7841347270569999,3.5733449800744257
"CCO[C@H]1C[C@H]1C(=O)OCc1ccc(-n2cccn2)cc1
",2.3405,0.765711264971,3.0688876780389656
"C[NH2+]Cc1ccc(O[C@@H](C)C(=O)N2CCCCC2)cc1
",1.1596,0.888720536785,3.1317095545699063
"CCc1noc(CN(C)C(=O)NCC2(c3ccc(Cl)cc3)CC2)n1
",3.1586,0.857869932902,2.5546406111082742
"COC(=O)C1(NC(=O)C[C@H](C)c2ccc(F)cc2)CCSCC1
",2.8743,0.831823437445,2.9982839496624223
"CCCO[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-0.9138,0.6702652530250001,4.588663051741224
"O=C(Nc1ccc(Cl)cn1)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",2.1172,0.934941943379,2.626236550186899
"O=C(NCc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1Cl
",2.9069,0.679649493384,1.9907700688318213
"Cc1ccn2/c(=N/C(=O)CNC(=O)c3ccccc3)[nH]nc2c1
",0.8281200000000001,0.7623331063150001,2.7427670457011057
"O=C(C[C@H](c1cccs1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cc1F
",5.3756,0.5393983976910001,2.802115038658945
"Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(=O)[nH]1
",1.96922,0.898505748636,2.855226196663196
"Cc1ccc(OCc2ccsc2)c(C[NH2+]C(C)(C)C)n1
",2.89242,0.912253260192,3.2604122239628666
"CC(C)n1nccc1NC(=O)N(C)CC(C)(C)O
",1.6986,0.865612100285,2.7966000413765304
"O=C([C@H]1CC(Cc2ccc(F)cc2)=NO1)N1CC[C@@H](c2ccccc2F)C1
",3.6683,0.8019528135349999,3.1519547997338853
"Cc1cc(C)cc([C@H](C)[NH2+][C@@H](C)CCN2CCOCC2)c1
",2.03864,0.872942687988,3.7617296341378808
"COc1c(C[NH2+][C@@H](C)c2ccc3c(c2)CCO3)c(C)nn1C
",1.49662,0.919216736678,3.812042060860458
"COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(OC)c1OC
",4.1719,0.695167406843,2.2668988849149443
"COc1ccc2c(c1)c(=O)c1c(C)n(C)nc1n2C
",1.74222,0.671970552466,2.424419949441676
"CNc1snc(C)c1C(=O)Nc1ccc(N2CCCCC2)cc1
",3.73582,0.870827548417,2.226687325421386
"CC(C)NC(=O)CCNC(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",3.5554,0.6840678313899999,3.060422127416597
"CCOc1cc(CN(C)C(=O)NC2CC2)ccc1OC(F)F
",2.9905,0.83300867321,2.1614610494944504
"CNC(=O)N[C@H](c1ccccc1)C(F)(F)F
",2.219,0.8082168693449999,2.5745191670190315
"NC(=O)c1c(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)sc2c1CCCC2
",4.2957,0.5295267674199999,2.390613021613904
"C[C@@H]([NH3+])c1ccc(N(C)CC(C)(C)O)cc1Cl
",1.85,0.8707701486759999,3.632601470941735
"C[C@H](CC(=O)NC[C@H]1CCCN(c2ncccn2)C1)Cc1cccc(F)c1
",3.2172,0.8005705037,3.0333660423374367
"O=c1cc(NCc2ccc(Cl)cc2)c2ccccc2o1
",4.0585,0.7110155435590001,1.849648156134144
"Cc1ccoc1/C([O-])=N/S(=O)(=O)c1ccccc1C(F)(F)F
",2.10262,0.639038488346,3.0133739438881912
"CCN1CCO[C@@H](C[NH2+]CC2(O)CCCCCC2)C1
",0.3558,0.725682567499,3.8863483780802386
"O=C(c1cccc(C(F)(F)F)c1)N1CCC[C@@H](COCc2ccccc2)C1
",4.7744,0.717815041099,2.442355506283855
"O=C(C1CC=CC1)N1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",3.3059,0.83285082668,3.267828337201059
"CC(C)[C@@H](NC(=O)CN1C(=O)CNC1=O)c1nc2ccccc2[nH]1
",0.928,0.7197637233859999,2.9135620517176437
"C[C@H]1Cc2ccc(CNS(=O)(=O)c3c[nH]cn3)cc2N1C(=O)c1ccccc1
",2.4796,0.692027947888,3.132375230966636
"COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cnccn1
",-2.2972,0.639410881016,3.7808188180531914
"COc1ccc(C[NH2+][C@@H]2C[C@@](C)(OC)C2(C)C)cc1
",1.9622,0.886980400189,4.113384586154108
"CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)Nc1ccc(C)c(C)c1
",3.39434,0.750512721119,2.749527043220221
"Cc1cc(C(=O)Nc2ccccc2S(C)(=O)=O)no1
",1.6388200000000002,0.930540364588,2.0277915470748127
"c1ccc(-c2noc(C3CC[NH+](Cc4cc(-c5ccccc5)[nH]n4)CC3)n2)cc1
",3.0892,0.5460839134300001,3.3273551071976177
"C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1C)C1=C(COC1=O)N2
",1.39932,0.650786231326,3.3361717595400275
"Cc1ccc([C@@H](C)NC(=O)N[C@H]2CCC[C@@]2(C)CO)o1
",2.49932,0.792055860159,3.7261457134539295
"CCc1cnc(CN(C)C(=O)NC2CCCC2)s1
",2.7895,0.905882223431,2.4899294531412366
"C[C@H](CO)[C@@H](C)NC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",1.95938,0.7337482190360001,3.3855276987555163
"O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)Nc1ccc2c(c1)OCO2
",1.741,0.815936068872,2.38658416721834
"CC(C)n1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)n1
",2.5763,0.716785734112,2.4233434656283417
"O=c1c2ccsc2ncn1C[C@@H](O)COc1ccc(Oc2ccccc2)cc1
",3.6902,0.503273054634,2.6314186831242363
"C[NH2+][C@@H]1c2c(c(Br)cc(OC)c2OC)C[C@H]1C
",1.8928,0.930881455871,4.262283302422297
"CCOc1ccc(-c2noc(CCC(=O)N3CCN(C)C[C@H]3c3ccccc3)n2)cc1
",3.5832,0.567440407287,2.7000021591371404
"O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(F)cc3)cc2o1
",4.5299,0.497435210397,2.068799738547998
"CC(=O)C[C@H]1CCCCN1C(=O)c1cn[nH]c1C
",1.69192,0.893221638029,2.8968323430651197
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NN1C(=O)NC2(CCCCC2)C1=O
",3.1393,0.363511022839,3.2579088101241647
"Cc1cccc(C)c1NC(=O)[C@H](C)[NH+](C)Cc1nnc(C2CC2)n1C
",1.35124,0.8419923005750001,3.9183734259694787
"c1ccc2c(c1)OC[C@H](CSc1nnc3c(n1)[nH]c1ccccc13)O2
",3.4382,0.558829808419,2.9698355378652312
"Cc1ccc([C@H]2C[NH2+]CC[C@@H]2c2ccccc2)cc1
",2.82952,0.84038595142,3.5620039225869067
"CN(C)C(=O)c1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)cc1
",4.8497,0.585709605474,2.0101624192042653
"CCC[NH2+][C@@H](c1ccc(Br)o1)c1ccoc1C
",3.00632,0.9122803416,4.289750421990685
"Cc1cc(NC(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)no1
",4.17702,0.4461126441130001,2.9993064539790453
"COC(C)(C)CNc1nc(-c2cccnc2)nc(C)c1C
",2.99234,0.905943546836,2.559510729185485
"CC[C@](C)(NC(=O)N1CC[C@@H]([NH+]2CCCCC2)C1)C(=O)[O-]
",-1.2423,0.718753329839,5.045514429354354
"CC(C)[NH2+][C@@]1(C[NH3+])CCCC1(C)C
",0.149,0.646452436113,5.277664087896512
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cn(C)nc2C)n2ncnc2N1
",2.86446,0.727013344918,3.3640206747536188
"CC(=O)N1CCN(Cc2cc(N(C)Cc3cc4ccccc4o3)cc[nH+]2)CC1
",2.5474,0.6823910997849999,3.2069135275686467
"C[NH+](C)CCNC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccco1)CC2=O
",-0.2451,0.720703895198,3.864873867535562
"CCn1c(-c2ccccc2OC)nnc1[S@](=O)CCc1ccccc1
",3.3239,0.6405582013109999,2.8544658455575402
"N=c1n(CCc2ccccc2)c2ccccc2n1Cc1ccccc1F
",4.35237,0.534437029338,2.0530347526215564
"C[C@H]1CCC[C@H](S[C@@H]2CCC[C@]([NH3+])(C(=O)[O-])C2)C1
",0.9715,0.843463419123,4.972271124303326
"Cc1nn(C)c(C)c1C(=O)C(=O)Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1
",3.54074,0.401384082213,2.398538425794729
"Cc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccsc2)c(C)c1
",3.09134,0.613734077709,2.3899964149415407
"CN(Cc1ccccc1)Cn1nc(Br)nc1Br
",2.8926,0.83436461647,2.5480733126097856
"[NH3+][C@@H](c1cc(Br)ccc1Cl)c1c(F)cc(F)cc1F
",3.8511,0.824095560338,3.3186090280185363
"CC(C)NC(=O)CNC(=O)c1cc(Cl)ccn1
",0.9894,0.8549009769939999,1.9719404948840344
"COCCN(Cc1cccnc1)C(=O)Nc1cccc(C(F)(F)F)c1
",3.7809,0.834157725836,2.1150899174953235
"CSc1n[nH]c2ncnc(NCCn3cc(Cl)cn3)c12
",2.0368,0.704953109881,2.9503171216513837
"CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCC[C@H]1c1cccc(Br)c1
",0.9059,0.7639297160100001,4.167118720398643
"COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(Br)c1
",3.6672,0.4647712723170001,2.737024225049476
"CC[C@@H](CSC)N(C)C(=O)c1cccc2c1O[C@@H](C)C(=O)N2
",2.6196,0.902393769707,3.6186135560293664
"O=C(NCCC(=O)N1CCN(Cc2cccc3cccnc23)CC1)c1ccc(F)cc1F
",2.9773,0.636468774779,2.2079829798541297
"CN(C(=O)Cc1cccc(OCC#N)c1)[C@@H]1CCc2ccccc2C1
",3.14738,0.8323608930149999,2.720963922480617
"COc1cc(F)cc(CNC(=O)c2cc(C)nc3c2c(=O)[nH]n3C)c1
",1.64772,0.7594016794580001,2.466421135842195
"COc1ccc(C2=NO[C@H](C(=O)Nc3cccnc3)C2)cc1OC
",2.2305,0.912772847841,2.645646911698675
"COCC[NH+]1CCC[C@H]1CNC(=O)c1nc2ccccc2c(=O)[nH]1
",-0.6534,0.684268820137,4.304147183434633
"CCCCn1c([O-])c(C(=O)c2cc(Cl)c(OC)c(Cl)c2)c(C)c(C#N)c1=O
",3.4485,0.6682516969510001,2.909827884914945
"O=C(C[NH+]1C[C@H]2CC=CC[C@H]2C1)NOCc1ccccc1
",0.7153,0.629470534048,4.488776561278331
"Cc1cc([N+](=O)[O-])c2c(c1C)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OCC#N)cc1)N2
",4.9405199999999985,0.44462671748,3.764431992246269
"CCOc1cc(C=O)ccc1OC(=O)CCl
",2.042,0.34480256042400004,2.1557715522714087
"CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)cc21
",3.3478,0.7012178557240001,2.2810382301403163
"COC(=O)[C@H](C)NC(=O)c1sc(-n2nc(C)cc2C)nc1C
",1.54536,0.8711064033310001,2.8518167801269763
"C[C@H]1C[C@H](C)CCN1C(=O)NCc1cccc(-n2cccn2)c1
",3.2023,0.931762391774,3.0157671046835763
"CC(C)c1ocnc1C[NH+](Cc1ccc([C@@H]2C[C@@H]2C)o1)C1CC1
",3.2619,0.838656984592,4.93500216481255
"C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(-c2ccccc2)n1
",4.3304,0.684325407712,2.5224426880961897
"Cn1nccc1C[NH+]1CCC[C@H]1C(=O)N1CCSCC1
",-0.4572,0.852355661667,4.692144959751287
"COc1cccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)c1
",4.4858400000000005,0.417122209467,2.4193735767154627
"O=C(N/N=C1\C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccco1
",4.1137,0.5085213729379999,2.2544691376332957
"C[C@H](Sc1ccccn1)C(=O)N1CCN(c2ncccc2C#N)CC1
",2.17768,0.787104895614,2.796510076326772
"CC[NH2+][C@@H]1[C@H](S(=O)(=O)CC(C)C)CCC1(C)C
",1.1977,0.819072464715,4.833815591871977
"Cc1ccc([C@@H](C)N[C@H](C)C(=O)NC(=O)NC(C)C)cc1
",2.26832,0.780748644201,2.7213038192747803
"C[C@H](Sc1nnc(N)s1)C(=O)N(Cc1ccccc1)Cc1ccccc1
",3.8299,0.607402339294,2.578836560383019
"C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(SC)cc4)ccc3NC(=O)[C@@H]2C1
",1.3102,0.619393921613,3.7848964199275255
"CCC[C@H]([NH2+]Cc1ccnn1C)c1ccccn1
",1.4199,0.8450441119679999,3.9059182010532862
"C[C@H]1CN(C(=O)CSc2nnc(C3CC3)n2C)C[C@H](C)O1
",1.4204,0.795386654278,3.1474550129087318
"Cc1cscc1-c1noc([C@@H]2CCCCCC2=O)n1
",3.72332,0.762034294245,3.239795930527792
"C[C@H]1OCC[C@H]1C(=O)N1CCOC2(CCCCCC2)C1
",2.3632,0.741029598701,4.0007978980446515
"NC(=O)[C@H]1CC[C@@H](C[NH2+][C@H]2CC3(CCC3)Oc3ccccc32)O1
",1.0292,0.882479647193,4.892263671046594
"NC(=O)[C@@H]1COCCN1C(=O)c1ccc(C2CCCCC2)cc1
",2.0606,0.931623310175,2.621472214522562
"COC(=O)CNC(=O)[C@H]1CCCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)C1
",-2.9227,0.598107946924,3.9302056928740736
"CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C
",3.08754,0.398120810233,2.3292300890578908
"O=C(CSc1nnnn1C1CC1)N1CCO[C@@H](c2ccc(Br)cc2)C1
",2.4627,0.686738768446,2.9136831532498477
"CN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
",0.4317,0.8436019238179999,3.118400695140319
"COCC(=O)Nc1cccc(NC(=O)[C@@H]2CC[NH2+][C@@H]2C)c1
",0.1818,0.7420775586480001,3.6369147710348835
"Cc1ccc(NCCC(=O)c2cccs2)cc1F
",3.88052,0.802477658805,2.030465199747571
"O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)c1cccc(O)c1
",-0.5805,0.788987459768,3.343744265734326
"Cn1nccc1C[NH+]1CCC(Nc2ccccc2F)CC1
",1.2186,0.8980291767659999,3.5677351715040486
"Cc1cc(C(F)F)c2c(C)nn(Cc3ccccc3Cl)c2n1
",4.6874400000000005,0.669455491781,2.355228779633164
"Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1
",4.32072,0.357266720611,3.4427812912656273
"C[C@H]1CN(C(=O)c2cc3cccc(Cl)c3o2)CCO1
",2.9471,0.798502299702,2.72111098880285
"C[C@@H](Nc1ncccc1[N+](=O)[O-])C(=O)NC1CCCC1
",1.849,0.6366433731960001,2.6457117234536534
"Cc1ccc(-n2c(SCc3nc(CC(C)C)no3)nnc2N2CCCC2)cc1
",4.04972,0.5356835075999999,2.47207763013275
"CC(C)C[NH+](CC(C)C)[C@H]1CC[C@@](C#N)(NC2CC2)C1
",1.7501799999999998,0.750288407561,4.9567170198750725
"C[C@H](CC(=O)N(C)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)NC(=O)C1CCCC1
",2.3433,0.8391443291670001,3.990746516287444
"CC(C)(O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
",1.0359,0.845289246237,2.7978048896445777
"CC[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1
",3.9828,0.7036881685999999,3.7082230681811423
"COC1CC[NH+](CCNS(=O)(=O)c2cn(C)cn2)CC1
",-1.6079,0.702934438609,4.079424586600228
"CC(C)[C@@H](CS)COc1cccc(F)c1
",3.4065,0.744594402717,2.7447784036069525
"C[C@H]1CCCCN1C(=O)CNc1ccc(Cl)c([N+](=O)[O-])c1
",3.0611,0.67664491456,2.5886458955955622
"COc1ccccc1[C@H](C)N(C)C(=O)Nc1cc(-c2ccccc2)on1
",4.5751,0.698506573548,2.641452934603393
"CC1(C)Cc2ccccc2N(O)C1=O
",1.9911,0.640259200999,2.566614188931005
"C[C@H]1CCCN(/C(N)=[NH+]/Cc2cc[nH+]c(N3CCO[C@H](C)C3)c2)C1
",-0.647,0.594268980695,4.9377291232339635
"CC(C)(C)C(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1
",0.9961,0.784904269011,2.737822224896909
"Cc1cc([C@H](C)NC(=O)N2CCN(Cc3cccnc3)CC2)c(C)o1
",2.87984,0.920706056619,2.6904682832606817
"Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1
",3.7181,0.508520526627,2.8431781646655065
"CCC[NH2+]C1CCC(NC(=O)c2ccc(C)cc2F)CC1
",2.14852,0.861294755459,3.131824585230083
"COc1ccccc1S(=O)(=O)N(C)c1ccccc1F
",2.6594,0.8676544540539999,1.8951102009858418
"C[C@@H](NC(=O)C(C)(C)C)C(=O)NCc1csc2ccccc12
",3.0683,0.899205541012,2.6437733511830377
"O=C(NCCCO[C@@H]1CCCc2ccccc21)c1cccc(F)c1
",4.0398,0.78386056915,2.487932138645641
"Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",3.57102,0.602944684677,3.3799043069418366
"CC(C)[C@@H](CCO)[NH2+]Cc1cn(C)nc1C(C)(C)C
",1.188,0.824087004954,4.24926739905926
"COCc1nn2c(=O)c3c([nH]c2c1-c1ccccc1)CCC3
",2.3247,0.807542055599,2.710780809109833
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCO[C@H](c3ccccc3)C2)C1
",2.5644,0.857196945606,3.0933550057216426
"Nc1nc2c(s1)[C@@H](c1c(F)cc(F)cc1Br)CCC2
",4.2342,0.806218402807,3.3760779941245733
"O=C(CSCc1ccccc1)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1
",5.3076,0.539444114533,2.1886953356175063
"Cc1ccc(CCCC(=O)N2CCc3ccccc3CC2)s1
",4.00662,0.8054503491670001,2.0818841744944496
"CC(C)[NH+](CCCNC1=[NH+]CCN1)C(C)C
",-2.2924,0.409920524417,5.250981692131549
"CCC1(CC)CCN(C(=O)NC(=O)CCl)C1
",1.9735,0.7786367444760001,2.7955556309833938
"COc1ccc(C(=O)N(C)C)cc1NC(=O)c1cccnc1Cl
",2.6977,0.869326771678,1.920882630116692
"O=C(CNC(=O)c1ccc2sncc2c1)NCC1CCCCC1
",2.7226,0.880482973541,2.3953211736626976
"Cc1cccnc1NC(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1
",2.92046,0.7380602799250001,2.5353055938866897
"CC(C)(C)CC[NH+]1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1
",1.1213,0.891794319154,3.8951274652815258
"Cc1cc2oc(=O)cc(CN(C)[C@H]3CC[NH+](C)[C@H](C)C3)c2cc1Cl
",2.25222,0.865614166303,4.378051533241322
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)NCc1nnc2n1CCCCC2
",1.6172,0.8882192363600001,3.8413560026849223
"CO[C@@]1(C)C[C@@H]([NH2+]C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)C1(C)C
",0.1042,0.704879776211,5.909614346285244
"Cc1ccc(S(=O)(=O)NCC[NH+]2CCC(c3cccs3)CC2)cc1Cl
",2.45072,0.78309638882,3.4694952231755583
"CC1CC(NC(=O)c2ccn(-c3ccccc3)n2)C1
",2.4006,0.915360371186,2.04972586660144
"CSc1ccc(C(=O)Oc2ccccc2F)cc1[N+](=O)[O-]
",3.675,0.27556571369800004,2.058645211944107
"O=C1CN(C(=O)c2ccccn2)C[C@@H](OCc2cccnc2)CN1CC1CCOCC1
",1.773,0.707925777586,3.1014011954854084
"Cc1cccc(NC(=O)CN(C)C(=O)[C@@H]2C[C@H]2C)c1C
",2.3563400000000003,0.916798162005,2.709628824422726
"CCN(CC#N)C(=O)C[C@H](C)c1cccc(C(F)(F)F)c1
",3.5710800000000003,0.760971784461,2.8519420210218573
"C[C@H](CNC(=O)[C@H]1Oc2ccccc2[C@H]1C)Cn1cc[nH+]c1
",1.6192,0.919878760109,4.509089938585913
"COc1nc(C)cc(C)c1CNC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C
",2.9169400000000003,0.758968343823,2.6685567694281747
"CCCC1=C(C(=O)OCC)[C@@H](c2cccc(C)c2)NC(=S)N1
",3.13112,0.636549201733,2.8587754823305804
"C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCN(c2ccc(Br)cc2)C1
",2.569,0.906262209678,3.334181300732425
"CC(C)(C)c1ccc(S(=O)(=O)CCN2CC[S@](=O)C(C)(C)C2)cc1
",2.6007,0.8140595568119999,3.378080105678608
"CCOc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-]
",2.2429,0.6305921523420001,2.8204197098755195
"COc1ccc(C(=O)Nc2nc(/C(C)=N/O)cs2)cc1O
",2.3078,0.457310135659,2.3021465382040525
"CO[C@@H]1CCCN(C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1
",2.2485,0.927972790606,3.3111874021832133
"COCc1ccccc1NC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
",4.5594,0.787728497679,3.9712454669458737
"O=C(CC1CCCC1)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1
",3.0874,0.877379169042,3.932858303690885
"COc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4C)C3)s2)c1
",3.62792,0.6789027707549999,2.6589129414674595
"CCC1(CNC(=O)C(=O)Nc2ccc(OC)nc2Br)CC1
",2.0976,0.628076904649,2.7702679119301443
"Cc1cnc(CNC(=O)N(C)[C@@H]2CC[NH+](C)C[C@@H]2C)s1
",0.51602,0.871315402648,4.842734804363023
"COC(=O)c1ccc(NC(=O)C(=O)NC[C@H]2COC3(CCCC3)O2)cc1
",1.2136,0.62399823295,3.2407822009489475
"Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1F
",1.26872,0.872768095686,2.1242749341675324
"COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1
",4.3426,0.454133540158,1.9120983985626092
"CC(C)[NH+](C)CCNC(=O)c1cc2ccccc2cc1OC(F)F
",2.0941,0.8158331123129999,3.4626512595247614
"O=C(CN1CCN(C(=O)C2(c3ccccc3)CC2)CC1)Nc1ccc(F)cc1
",2.6402,0.863440503521,2.0066136985088168
"C[C@@H](CNC(=O)N(C)CC(C)(C)O)C(=O)[O-]
",-1.2153,0.654224928549,3.715668853959999
"Cc1ccc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)cc1
",4.28492,0.539847920315,1.7877987598858098
"O=C(CCCC(=O)N[C@H]1CC2(CCOCC2)Oc2ccccc21)Nc1nncs1
",2.8361,0.745486068818,3.6184567647174086
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCC(n2cccn2)CC1
",1.4829,0.90850555604,3.4312014558092727
"C/[NH+]=C(/NCCNc1ncccc1C#N)N[C@H]1C[C@@H]1C
",-0.98082,0.330398843227,4.1177435766516295
"CC[NH2+][C@@](C)(C[C@@H](C)Sc1ccncc1)C(=O)[O-]
",0.0442,0.7289552266859999,4.570180491396535
"Cc1ccccc1CNC(=O)CS(=O)(=O)c1ccccc1F
",2.22422,0.920704235614,1.9363894353708704
"O=C(CCCn1ccnn1)OC[C@@H]1CC1(Cl)Cl
",1.7953,0.5919481589019999,3.3291202255913377
"CCOC(=O)c1ccsc1NC(=O)C(=O)NCc1ccc(C)cc1C
",2.79654,0.630295412748,2.1903127746381816
"C[C@H](CNC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)C[NH+]1CCCCC1
",-0.5855,0.616121864282,4.369276699732742
"C[C@@H]1CCCC[C@@H]1[NH+](C)Cc1cc(F)cc(C#CC[NH3+])c1
",1.0125,0.789995901935,5.045241939585098
"CC(C)[C@@](C)(O)CNC(=O)CSc1ccccc1F
",2.441,0.7891157363310001,2.8294732814122017
"COc1ccc([C@@H](NC(=O)c2ccc3c(c2)nnn3C)C2CCOCC2)cc1
",2.8746,0.730674501509,2.8330918121632185
"CC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OC(C)=O
",4.1885,0.391330660538,2.479701844598148
"CCCCS(=O)(=O)NCC(=O)N[C@@H]1CCc2ccc(F)cc21
",1.6487,0.805706743979,2.7864009552183475
"CC[C@H](C#N)Oc1ccc(C[NH2+]C(C)C)nc1
",1.23438,0.8146255116660001,4.152892729682992
"C[C@@H]1CN(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](C)CO1
",1.2575,0.478410260252,3.2760439278604
"Cc1nn(Cc2ccccc2)c(Cl)c1CNC1CC[NH+](C)CC1
",1.65992,0.879660470496,3.2834509617850216
"Cc1cnc2c(Cl)c(C(=O)N3CCCC4(CC[NH2+]CC4)CC3)nn2c1
",1.66082,0.845497014383,4.079136999403693
"CC(=O)c1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1
",2.9935,0.739844706192,2.0634167504783125
"CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(Cl)cc1
",5.04712,0.6926897856149999,3.3943033905264475
"COc1ccc([C@H](C)[NH+]2CC[C@H](C(=O)[O-])[C@@H]2C)cc1
",-0.2006,0.8451913495190001,4.764809777930602
"Cc1nc(-c2ccc(CC(=O)N3CCOC[C@H]3C)cc2)cs1
",2.90832,0.8668466550589999,2.6488000544797408
"Cc1cccc2sc(NCc3cccc(F)c3)nc12
",4.3559199999999985,0.733908705968,1.9409071253427008
"CCOC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl
",1.87832,0.750564848354,2.938422992776568
"CCCn1/c(=N/C(=O)c2cccc(OCC(N)=O)c2)[nH]c2ccccc21
",1.9846,0.712608210992,2.596882919817091
"CC1(C)CC(NC(=S)N(Cc2ccco2)C2CCCCC2)CC(C)(C)[NH2+]1
",3.5718,0.7672273551369999,3.441029067967348
"Nc1cc[nH+]c(Cn2nnc(-c3ccccc3)n2)c1
",0.7847,0.7596963714020001,3.275954987480562
"Cc1cccc([C@@H]2CNC(=O)CO2)c1
",1.18252,0.732521727305,2.87067134891919
"C[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccc(C(C)(C)C)cc2)C1
",2.2846,0.874306340711,4.263882178548815
"CSCC[C@@H]1NC(=S)N(CCSc2ccc(Cl)cc2)C1=O
",3.2705,0.585724871537,3.0630366522380985
"O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cc1Cl
",4.7636,0.319161112435,2.4853955933810106
"CCc1nn(C)cc1CNC1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccccc1
",1.8506,0.847819714549,5.365228806671022
"C[C@H](NS(=O)(=O)c1cccs1)C(=O)OCc1ccccn1
",1.5533,0.8217015626549999,2.6533805896566136
"CC(C)Oc1ccc(CCNC(=O)c2cccnc2[S-])cc1
",2.7471,0.828495835808,2.4661677740602066
"CC[NH2+][C@@H]1CC[C@H](Oc2ccc(C(C)(C)C)cc2C)C1
",3.17572,0.884912139222,3.961058791436845
"Cc1ccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c(Cl)c1
",4.15382,0.712072042017,2.140145521890929
"O=C(COc1ccc(Oc2ccccc2)cc1)Nc1cc(N2CCCC2=O)ccc1Cl
",5.2766,0.527565421334,2.009220626679319
"C[C@@H](NC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1)c1ccc(N2CCCCC2)cc1
",2.6783,0.725689916497,4.207368658358791
"Cc1ccc([C@@](C)(O)CNC(=O)N[C@@H](C)CCCO)o1
",1.2557200000000002,0.613060141173,3.4970888147468666
"COc1ccccc1N1CC[C@H](NC(=O)C=C2CCSCC2)C1
",2.8435,0.8549465162350001,3.1364997899322287
"C[C@@H](CO)[C@@H](C)NC(=O)NCCc1ccc(O)cc1
",1.2508,0.6326384771410001,2.860994645325708
"COc1cccc(CNC(=O)c2ccc(-n3ccnn3)cc2)c1O
",1.9115,0.752675439852,2.1762809645251355
"BrCc1ccc(-n2cccc2)cc1
",3.3722,0.690720903398,2.035439750008827
"C[C@@H]1CCCN(C(=O)C2CCN(C(=O)NCc3ccccc3Cl)CC2)C1
",3.5201,0.855533027098,2.5084868223372823
"Cc1cc(NC(=O)[C@H](c2ccccc2)S(=O)(=O)[C@@H](C)[C@@H](C)O)no1
",1.84692,0.826333342994,3.5756735020417527
"CC(C)[C@@H]([NH2+]C[C@H](O)c1ccccc1Cl)C1CC1
",2.3714,0.817234903759,4.006110789669689
"C[C@H]1CCN(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)C1
",-0.6647,0.756570410477,3.813874183215248
"COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2c2ccc(N(C)C)cc2)cc1Cl
",4.1673,0.393094445018,3.13797716171097
"COc1ccccc1N1C(=O)[C@@H](Cc2ccccc2)[NH+]=C1N1CCN(C)CC1
",0.3371,0.851248927859,3.3329995044709104
"CCC(=O)Nc1ccc(C)c(NC(=O)NCC(C)(C)[NH+]2C[C@H](C)C[C@@H](C)C2)c1
",2.80442,0.600109038605,3.9826448690113456
"CC(C)Cc1ccc(C=O)[nH]1
",2.0257,0.661740939989,2.8927972593741536
"CCc1nn(C)c(Cl)c1CNc1cccc(CC[NH+]2CCCC2)c1
",2.4692,0.8059710256810001,3.657564576565268
"CCC[NH2+][C@@H]1[C@H](C[NH+]2CCC(OCC)CC2)CCC1(C)C
",0.8484,0.728313589816,5.583022202586381
"C[C@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)c1ccc(Cl)c(Cl)c1
",4.4972,0.6561442039100001,2.55923289483118
"CC(C)(C)OC(=O)NC[C@@H]1CCCCN1S(=O)(=O)c1ccc2ccccc2c1
",3.9077,0.810583670259,2.6195555859962223
"Cc1cc(C(=O)O[C@@H](c2ccccc2)c2nccs2)n(C)n1
",3.13142,0.685173913885,2.9186835709632586
"COc1ccc(CN[C@H](C)[C@H]2CCC[NH+](C)C2)cn1
",0.493,0.8294554481280001,4.405429444337592
"CC(C)[C@H](NC(=O)C1CCOCC1)c1ccccc1
",2.9265,0.896713634959,2.376134065725928
"Cc1cccc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)c1
",3.66532,0.8789519430589999,2.1364983558294828
"Cc1cccc(OCC(=O)Nc2nc(C)c(SCC(N)=O)s2)c1C
",2.66326,0.7329808226710001,2.340448188605404
"Cc1ncsc1CN1C[C@H]2CC[C@@H]1C[NH+](C1Cc3ccccc3C1)C2
",2.09802,0.914798960659,5.268781402221794
"O=C(c1c(F)cc(Br)cc1F)N1CCC[C@@H]1CCCO
",3.1044,0.896973392371,2.823113411765341
"COc1ccccc1C[C@H](C)CC(=O)Oc1ccc2nccnc2c1
",3.8127,0.4903022271720001,2.6591312301729233
"C=C(C)C[NH+]1CCC(NC(=O)c2cccc(F)c2Cl)CC1
",1.8323,0.822924534746,3.656644150936147
"CCOC(=O)N1CCc2c(sc(NC(=O)CCc3ccccc3)c2C(N)=O)C1
",2.9329,0.769902938314,2.2188675251884646
"Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)[C@@H](C)n1ccnc1
",2.15814,0.8756423060169999,3.432936141149165
"Cc1cc(Sc2ccncc2)c([C@H](C)O)cc1F
",3.73362,0.889290227948,2.913278804603582
"COCCCC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
",1.2739,0.8473715619419999,2.1202642421171074
"O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
",4.5566,0.69187193127,2.012603890816509
"CCCNC(=O)c1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1Cl
",4.1321,0.823501630713,2.8370531426927688
"CCC(C)(C)NC(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.7969,0.856227104095,3.3742958637216742
"CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
",0.3789,0.8602564685680001,2.9830120746624225
"CC(C)Cc1nnc(NC(=O)[C@H]2NN(c3cccc(Cl)c3)C=CC2=O)s1
",2.8047,0.7570495654080001,3.480524551953094
"Cc1ccc2[nH]nc(C(=O)NCCCCN3C[C@H](C)O[C@@H](C)C3)c2c1
",2.49052,0.789277236762,3.0673289864818747
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(=O)n(Cc2ccccc2)n1
",4.2161,0.676049830814,2.0655702665561524
"Cc1ccc(C)c([C@H](C)[NH2+]Cc2ccco2)c1
",2.7210400000000003,0.855415563886,3.5544100373752987
"COc1ccc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(OC2CCCC2)c1
",2.7528,0.649875570592,3.3862435344601165
"Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1F
",4.08292,0.818641661206,1.7374341264175257
"C[C@H](c1cccc(F)c1)[NH+]1CCC(c2ccnn2C)CC1
",2.0827,0.921585954377,4.125842075966913
"CCc1nc(C(=O)N2C[C@@H]3CC[C@H](C2)O3)n[nH]1
",0.3705,0.822825069301,4.40960362002813
"C[NH+](C)CCC[NH2+]Cc1cccs1
",-0.6539,0.593876432533,5.0309877749568495
"CC(C)N(C)S(=O)(=O)N[C@@H](C)c1cccc(N2CCCC2)c1
",2.5224,0.8729332488570001,2.722292581952269
"O=C(NC[C@@]1(O)CCCN(C(=O)c2cc(C3CC3)n[nH]2)CC1)N1CCCC1
",1.4497,0.7486909596539999,3.1973377240660716
"COc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1O
",4.2618800000000014,0.561350603208,2.2387352316088407
"CC[C@H](C)NC(=O)CSCC(=O)Nc1cccc(C)c1
",2.58142,0.8104120428749999,2.2994292159611462
"Cc1cc(N2CC[C@H](N[C@H]3CC(C)(C)Oc4cc(F)ccc43)C2=O)n(C)n1
",2.86492,0.8933274606380001,3.741126468372939
"CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1
",2.7333,0.690794719059,2.170109645424514
"CCn1c(=O)n(CCC(=O)Nc2ccnn2Cc2ccccc2Br)c2ccccc21
",3.859,0.43361108289,2.389314283185417
"CCOc1c(Cl)cc(/C=C/C([O-])=C(/C#N)C(=O)NC)cc1OC
",1.64448,0.372058814237,3.027512725827432
"Cc1ccccc1OCC(=O)NNC(=O)c1ccc(Br)s1
",2.65902,0.811698486309,2.00684101287024
"CN1C[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1=O
",2.7224,0.902724619214,2.697888086360216
"COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5cccc(C)c5)SC4=NC3=O)c2C)c(OC)c1
",5.08723,0.474217506147,2.8670396684884345
"C[C@H](CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
",4.456,0.505485971325,2.6496799766881316
"Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)n2)n1
",1.97764,0.562151746429,3.0104632748537563
"Cc1cccc(CC(=O)OCC(=O)Nc2ccc(F)cc2F)c1
",2.99762,0.853195012381,1.7959916960507556
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1
",3.92492,0.578827761321,2.5771421312378635
"CCC(=O)Nc1ccc(NC(=O)c2ccc(O[C@H](C)CC)cc2)cc1
",4.4647,0.74766730117,2.184617384019079
"Cc1cc(SCC(=O)NC[C@@H](c2cccs2)N2CCOCC2)c(C)cc1Br
",4.4092400000000005,0.584399630245,2.9459778839062327
"C[C@@H]1COCCN1C(=O)N[C@H](CN1CCCC1=O)c1ccccc1
",1.7804,0.921333871185,3.0726120663777783
"C[C@@H](NC(=O)Nc1cn[nH]c1)c1nc[nH]n1
",0.4105,0.6139105072550001,3.7472508773713695
"O=[N+]([O-])c1cccc([C@@H](O)CSc2nc(-c3cccs3)n[nH]2)c1
",3.2671,0.395645747999,3.1164722145225623
"O=C(Nc1nnc(C(F)(F)F)s1)N1CCN(C[C@@H]2CCOC2)CC1
",1.7429,0.8903548213979999,3.0406605355428624
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSCC(F)(F)F)c1
",3.6628,0.752484534351,2.8183603504338532
"COC(=O)N1CCC([NH2+][C@H](c2ccccn2)C2CCCC2)CC1
",2.1071,0.928450752753,3.70291907810674
"N#CC1(NC(=O)CSc2ccc(N)c(Cl)c2)CCCCC1
",3.35698,0.645142881816,2.5218029424660666
"CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1
",2.1165,0.636355372778,3.283130872907508
"CC[C@@H](NC(=O)/C=C/C1CC1)c1nc(C)n[nH]1
",1.64662,0.767256206863,3.618728736229636
"COc1cc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC
",2.8358,0.437435760426,2.5143609001153244
"O=C1N(CC2CCC2)CCC[C@@]1(O)C[NH2+]Cc1ccncn1
",-0.3064,0.781918088347,3.9852967577764447
"CC[C@@H](C)N(CCOC)C(=O)c1ccncc1Cl
",2.6221,0.7955354787350001,2.7342462834104886
"COc1ccc([C@@H]2CC(=O)Nc3ccsc32)cc1OC
",3.2394,0.928319637307,2.7384909310881245
"CCc1nc(CSc2nc3nc(C)cc(C)n3n2)no1
",1.97884,0.682920982808,2.680106078792246
"Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccco2)o1
",2.1225,0.532575014286,2.954835633448118
"COCc1nc(CCS(=O)(=O)c2ccc(C)cc2)no1
",1.54082,0.81136242383,2.276207828358471
"N=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
",6.55767,0.447141734334,2.7701382757718007
"COc1cccc(Cn2nc3cc(Sc4ccccc4)ncn3c2=O)c1
",3.0991,0.502988487517,2.466768760718722
"O=C([C@H](O)c1ccccc1)N1CCn2c(nnc2-c2ccccc2)C1
",2.0209,0.7992847535780001,2.6334495652624934
"O=C(Oc1cccc(F)c1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",3.6831,0.465421195521,2.057533489463662
"O=C(CSc1ccccc1)Nc1cccc2ccccc12
",4.5706,0.682397586669,1.586506151449539
"C[C@H]1OCC[C@H]1[C@H]([NH3+])c1ccc(Br)o1
",1.7501,0.887856297853,4.706863058891801
"O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)on1
",3.5021,0.573901208736,1.8655271855612463
"COc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1
",3.13732,0.68106152171,2.463444816973164
"COc1ccc(NC(=O)CN2CC[NH+](Cc3ccco3)CC2)cc1
",0.6274,0.8305662428899999,3.0806048919021065
"CCOC[C@H]1CCN(C(=O)Nc2ccc(Oc3ccc(C)cn3)cc2)C1
",4.07262,0.816868424057,2.63985932961379
"N#Cc1ccc(NC(=O)C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1
",1.41848,0.827428537068,2.58588308013354
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)n1
",3.46886,0.7516984926070001,3.1036343388182823
"COc1cccc(N2C[C@H](C(=O)NCc3cc(-c4ccccc4F)on3)CC2=O)c1
",3.1586,0.66669842945,2.7156098406879607
"Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(NC4CC4)nc3)cc2)cc1
",4.01742,0.5149507999580001,2.0205851639599093
"Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=Nc4nnnn4[C@@H](c4cccnc4)[C@H]32)cc1
",4.8486,0.418364206391,3.6643573517809287
"CNC(=O)CN(C)S(=O)(=O)c1cc(N)cc(C)c1C
",0.25214000000000003,0.794411218951,2.328734657810232
"COc1cccc2cc(C[NH+]3CCN(C4CC4)C(=O)C3)oc12
",0.8309,0.924316045851,3.9948879665676538
"Cc1cccc([C@H](O)[C@@H]2CSCCO2)c1C
",2.46884,0.8574245244040001,3.5340855972678646
"CC(C)[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)Cc1cc(F)ccc1F
",2.5695,0.880195354421,3.195214896323753
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NCCc1c[nH]c2ccc(Cl)cc12
",2.3673,0.629848448994,3.7034930655448286
"O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc(C2CC2)[nH]n1
",3.5278,0.782908679952,2.6691531592535647
"Cn1/c(=N/C(=O)C2CCCCC2)sc2cc3c(cc21)OCCO3
",3.0186,0.797796787474,2.5835214032838216
"Cc1ccc(C)n1NCc1csc2ccccc12
",4.06334,0.719925700649,2.5240544792463524
"Cc1ccc(N[C@H]2CC[C@@H]([NH3+])C2)cc1[N+](=O)[O-]
",1.47812,0.6216445383470001,3.653016797049778
"CC1=C2C[C@]3(C)[C@@H](C)CCC[C@H]3[C@@H](O)[C@@H]2OC1=O
",2.4354,0.6715032605560001,4.440006011295483
"O=C([O-])[C@@H]1[C@@H](C(=O)[O-])C1(Cl)Cl
",-2.0939,0.504191936329,5.269747714627019
"CC1(C)CN(Cc2ccc(F)c(-c3cccs3)c2)CCS1(=O)=O
",3.5632,0.826138079876,2.801183522973835
"CNC(=O)Nc1ccc(C2(C(=O)Nc3ccc4c(c3)CCC4)CCC2)cc1
",3.987,0.741788877201,2.247225262537324
"Cc1ccc(-c2nc(CC(=O)Nc3ccc(Cl)nn3)cs2)cc1
",3.74312,0.759785696631,2.1967397729738334
"COc1ccccc1C(=O)N(C)Cc1sccc1C
",3.33732,0.8405321212100001,1.9698184645695098
"COc1ccccc1OCCN(C)C(=O)Cc1c(F)cccc1F
",3.0533,0.771573364843,2.002022011797136
"COc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
",3.2155,0.6501693745480001,1.5800284307040044
"O=C(COC(=O)c1cccnc1)N[C@H]1CCCc2ccccc21
",2.4322,0.8806038825329999,2.4203126487152367
"C=CCN1[C@@H](SCC2[NH+]=c3ccccc3=[NH+]2)NN[C@@H]1c1ccc(OC)cc1
",-2.2533,0.431677113827,4.9715195589279535
"CCc1c(C)nc(Nc2cc(Cl)ccc2C)nc1OCC(=O)[O-]
",2.18154,0.8735726372679999,2.7955441685782283
"C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
",2.5495,0.814595165624,2.8925569884957016
"CSc1cccc(NC(=O)C[NH2+]C2(C(N)=O)CCCCC2)c1
",1.0986,0.6942626988439999,3.2884975507351433
"O=C(N/N=C/C=C/c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",5.0213,0.429208053829,1.9926429434992483
"O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1
",2.2677,0.725901266204,2.9599543364011067
"Cc1ccc(OCc2n[nH]c(S[C@H](C)C(=O)N3CCCc4ccccc43)n2)cc1
",4.15212,0.596594856655,2.9424317287043213
"Cc1cccc(NC[C@@H]2CCC[NH2+]2)c1C
",1.44114,0.775642691498,3.9330147228180867
"CCOc1cccc(C[NH+]2CCC([C@@H](O)c3nccn3C)CC2)c1
",1.3473,0.849740198404,3.979711794641819
"CCO[C@H]1C[C@@H]([O-])C12CC[NH+](CCC(=O)N(C)CCC#N)CC2
",-1.04862,0.681688727426,5.583587177351187
"Cn1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccsc3)C2=O)cn1
",1.1315,0.685092439332,3.1088892276017024
"Cc1cc(C)c(NC(=O)c2ccc(C)cc2NN)c(C)c1
",3.4581800000000005,0.583928444555,2.002659005047555
"O=C1NC(=S)NC(=O)C1=Cc1ccc2ccccc2c1
",1.7541,0.47938266226,2.240461544379292
"O=C(CCNC(=O)N1CC(O)=Nc2ccccc21)NC1CCCCC1
",2.6432,0.78085484787,2.6116281592535646
"C[C@@H]([NH3+])[C@H](SCC[NH+](C)C)c1ccccn1
",-0.3692,0.739843083953,5.06276007279234
"COC[C@@H](O)C[NH+]1CCC(N[C@H]2CCOc3ccc(C)c(C)c32)CC1
",0.7712399999999999,0.721985137216,4.541647946395201
"CC[C@@H](CO)NS(=O)(=O)c1cc(Br)ccc1Cl
",2.1517,0.8644465869519999,2.6212281142983755
"CCN(CC1CC1)C(=O)Nc1ccccc1SCC(N)=O
",2.5278,0.758866953936,2.211146272952064
"CC(=O)N1CCO[C@@H](c2cc(NCc3ccccn3)nc(C)[nH+]2)C1
",1.13102,0.921477297349,3.784137881598341
"CCc1cccc2sc(N(Cc3ccco3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
",4.9521,0.364831252515,2.5713513287989294
"CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(F)(F)F
",4.1541,0.811118282971,2.420367972571372
"C#CC[C@@H](C)OC(=O)c1cccc(OC)c1OC
",2.2724,0.5932254335580001,2.7553998155925936
"CC[C@H]1CN(CCN2CCOC2=O)c2ccccc2O1
",2.1162,0.847740136863,2.947644330501777
"Cc1cc(F)c(-c2ccc(Cl)cc2C[NH3+])cc1F
",3.33552,0.849461964366,2.7418116583310037
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(OC[C@@H]2CCCO2)c1
",4.3512,0.444261389282,2.604264322316933
"CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1nc(-c2ccc(C)c(F)c2)no1
",1.59982,0.856399520193,4.179375252057587
"COc1sc(CN2CCN[C@@H](C(=O)N(C)C)C2)cc1Br
",1.3812,0.88864218501,3.537494390786321
"O=C(c1cccnc1SC1CCCC1)N1CCC([C@H](O)c2ccccc2)CC1
",4.7021,0.7604656946080001,2.8350213097658865
"C[C@H](C(=O)NC(C)(C)C)[S@@](=O)Cc1cccc(C(=O)N(C)C)c1
",1.9403,0.897203551707,3.1747092025856736
"COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(N)oc2c1
",3.7042,0.7616170684739999,2.100138274930213
"COc1c(F)cc(NC(=O)N[C@@H](CO)c2ccc(Cl)cc2)cc1F
",3.4819,0.750858213556,2.5981204902939936
"COc1ccc(C(=O)[O-])cc1Oc1nc(C(C)(C)C)ns1
",2.0,0.863039575164,2.9600112317682026
"COC(=O)[C@H](C)[C@H](C)Nc1ccc(OC(C)C)cc1
",3.0833,0.793142645983,2.8687788256250446
"Cc1cc(C)nc(Nc2nc(CC(=O)N3CCCCCC3)cs2)n1
",3.23864,0.90633824149,2.308236817367945
"CCn1cnnc1[C@H](C[NH3+])CC(C)C
",0.6696,0.767384630273,4.038920903575058
"O=C1[C@@H]2CNCCN2C(=O)N1c1cccc([N+](=O)[O-])c1
",0.3352,0.487817931877,2.889107327849258
"CCC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)nc2)cc1
",2.5284,0.754439242453,2.053898742903112
"COc1ccc([C@@](C)(NC(=O)c2csc(C)n2)C(=O)[O-])cc1
",0.8552200000000001,0.89596883344,3.0893125819522687
"Cc1ccc(C(=O)[O-])c(N)c1O
",-0.35368,0.456483183429,3.0253281619041164
"Nc1nc2nonc2nc1N1CCOCC1
",-0.5684,0.711874833256,2.8480217977705897
"C[C@H]1CN(Cc2ncn(-c3ccccc3)n2)[C@H](C)CN1C(=O)OC(C)(C)C
",3.097,0.81916854285,3.318176314526786
"CCCCN(C(=O)NCCc1cnn(C)c1)[C@H]1CCS(=O)(=O)C1
",0.9614,0.811435455806,3.0163639977393477
"CCN(Cc1cccc(C)c1)C(=O)c1cc(C(C)C)[nH]n1
",3.50382,0.893000610059,2.3037555567716925
"CN(C)C(=O)c1ccc(N(C)[C@H]2CCC[C@@H]2C[NH3+])nn1
",0.0252,0.8662491629989999,3.9871550152130686
"CCCNc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
",3.4722,0.585786658315,2.2155724887004045
"CCN(CC)C(=O)COc1cccc2ccccc12
",3.087,0.813329084552,1.74678227685785
"Cc1ccc2cccc(NC(=O)C(=O)NC[C@@H](C)N(C)c3ccccc3)c2n1
",3.12282,0.662386026286,2.7413577431380105
"CC[C@@H](CCO)CNc1nccn(C(C)C)c1=O
",1.6447,0.781541930228,3.092129799894005
"Cn1ncc2c(NCC3([NH+](C)C)CCCCCC3)ncnc21
",1.0127,0.839450602155,3.54081126927467
"COc1cc(NC(=O)c2cccc(N(C)C)c2)c2ncccc2c1
",3.5617,0.7788453798489999,2.010487555121239
"COCc1cccc(NC(=O)N[C@H](C)CO)c1
",1.3353,0.732528612178,2.333902876982501
"CC(C)n1ncnc1C[C@H](N)C(C)(C)[NH+]1CCCCC1
",0.5762,0.8449210590189999,4.524863621555552
"O=C([O-])c1cc(/N=C/c2ccc(N3CCCC3)c(F)c2)ccc1O
",2.2456,0.876042308604,2.714747736116715
"CC(C)(C)OC(=O)N1CCCN1C(=O)CCCn1ccnn1
",1.4427,0.8490154827949999,2.831513773327991
"CCc1[nH+]ccn1CC1CC[NH+](CC(=O)Nc2ccc(OC)cc2)CC1
",0.8068,0.781810848471,4.142553797155968
"CN1C(=O)c2ccc(NC(=O)CNc3cccc(Cl)c3F)cc2C1=O
",2.7555,0.8162404590919999,2.152029162598048
"C[NH2+]C[C@H]1CCCN(c2ccc(C(=O)[O-])c(F)c2F)C1
",-0.2621,0.85670586236,4.070762642534573
"COc1ccc(F)cc1-c1nn(CC(=O)Nc2cnn(C)n2)c2ccccc12
",2.6182,0.573390458214,2.538418506201124
"CNC(=O)c1cccnc1NC[C@@H](C)Cc1cccs1
",2.7934,0.8542252962350001,2.769593765096221
"C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)c1cccc2[nH]ccc12
",1.8155,0.879380367254,3.5602685407601915
"COC(=O)c1ccc(Cl)cc1OCC(=O)Nc1ccc(N2CCCC2)cc1C
",4.05272,0.711064119223,2.0168801834163155
"CCNC(=O)N1CCN([C@H](C)C(=O)NC[C@H]2CCCO2)CC1
",0.0172,0.7716593840270001,2.878044350074031
"C[C@@H](O)C[C@@H](C)CNC(=O)C(=O)Nc1cc(F)c(F)cc1F
",1.5656,0.574616796143,3.0936448292389147
"Cc1cccc(Nc2ncnc(NNC(=O)c3ccccc3F)c2N)c1C
",3.31524,0.507310939911,2.2513577432145397
"C#CC[C@@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1
",-1.1895,0.5848685541309999,4.418707520501484
"COC(=O)c1cncc(N[C@H](C)C(N)=O)n1
",-0.4511,0.696215625307,2.8854200614734147
"CCOc1ccc(C(C)=O)cc1Cn1c(C(F)(F)F)nc2ccccc21
",4.7047,0.590522146581,2.185433335617507
"CCn1ccc2c(CN3CC[NH+](C)[C@]4(CCC(=O)N(C)CC4)C3)cccc21
",1.3726,0.8960835238779999,4.700234086744843
"C[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1
",3.2488,0.922734724379,2.480291039744541
"Cc1csc(N(C)C(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)n1
",2.0289200000000003,0.867684329413,3.4875365102779816
"CN(C)C(=O)/C=C/c1ccc(-c2ccccc2F)o1
",3.1871,0.781482654014,2.181262296209569
"COC(=O)c1sc(NC[C@H](C)O)nc1Cl
",1.3758,0.798689878194,2.969144266646353
"CC[C@H](NC(=O)NC[C@@H]1CCC[NH+]1CC)c1nc(C(F)(F)F)cs1
",1.9794,0.725890232078,4.773541743031533
"C[C@H]1[C@@H](C)S(=O)(=O)CCN1CC(C)(C)C
",1.5399,0.69566306389,4.0007560706829635
"Cc1ncsc1C[NH+]1CCC(CC(=O)N2CCCC2)CC1
",1.25892,0.919818768872,3.7012915397259913
"O=C(Cc1csc(NC(=O)c2ccc(F)cc2)n1)Nc1ccc(F)cc1
",3.8548,0.690869451135,1.8439683668025368
"Cc1ccccc1CNC(=O)[C@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.28142,0.581386449865,2.6051969608822283
"CCN1CCN(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)C1=O
",0.53242,0.488810807366,2.2657059400846933
"CCC(=O)NCC(=O)N1CCCC[C@@H]1CCc1ccccc1
",2.5265,0.876244051796,2.417848406128094
"Cc1c(NC(=O)c2cccc(NC(=O)C(C)C)c2)cccc1[N+](=O)[O-]
",3.75002,0.619928403468,1.8816399239594477
"Cc1cccc(NC(=O)CNC(=O)[C@@H]2C[C@H]2C)c1C
",2.0141400000000003,0.874081171917,2.5346385541318317
"CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@H](O)C1
",1.5306,0.8703285286570001,2.7050232891241364
"COc1ccc(-c2ncc(C(=O)Nc3cc(OC)ccn3)s2)cc1
",3.4746,0.752242801355,2.1306769511472083
"O=C(NCCc1c(F)cccc1F)N1CC[C@@H]([N+]2=CCCC2)C1
",2.1683,0.850196559147,3.626726060676409
"CSC[C@H]1CCCN1C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",3.8598,0.8600108623010001,3.130203080579584
"CCOc1nc(N)nc(C)c1/N=N/c1ccccc1C
",3.4897400000000003,0.843079428184,2.611331729457373
"OC[C@@H](Cc1nccs1)Cc1ccccc1Cl
",3.1902,0.889308274513,2.798060704565252
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccco1)[NH+](C)C
",0.39102,0.6813843208329999,3.8591823978694766
"Nc1c(-c2ccc(C3CC3)cc2)[nH+]c2ccccn12
",2.88,0.7405787953949999,3.2699969155524897
"CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)c1cnc3c(C)cccn3c1=O)CC2
",0.76302,0.809517677664,4.234230729575699
"CN(Cc1cnn(C)c1)C(=O)c1cc(Br)ccc1Cl
",3.1082,0.848436720359,2.1449912512168243
"O=P([O-])([O-])O[C@@H]1C[C@H](O)[C@H](CO)O1
",-2.7001,0.512877442129,4.695348606779669
"CCOC(=O)N1CCC(NC(=O)/C=C/c2cccc(Cl)c2)CC1
",3.0903,0.8488600387630001,2.1040912522637765
"COC(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccn1
",2.5378,0.697340201988,2.1077125879559877
"COC[C@H]([NH2+][C@H](C)c1cn(C(C)(C)C)nc1C)c1ccc(F)c(F)c1
",3.2368200000000003,0.8536183942309999,4.226463903446349
"CC1CC[NH+](c2ccc(NC(=O)N3CCCC3)cc2)CC1
",2.2606,0.862203967614,3.3964605182884124
"O=C(NCc1cnn(Cc2ccccc2)c1)c1cccc(Cl)c1Cl
",4.1682,0.713594733466,1.95162210164888
"C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
",4.1722,0.34289334019400003,2.6446946340916155
"COC[C@H](C)NC(=O)NC(C)(C)Cc1ccccc1C
",2.65022,0.837210027837,2.694731686823617
"Cc1ccc(-n2ncc3c([O-])nc(-n4nc(C)cc4NC(=O)C4CC4)nc32)cc1
",2.04014,0.574941719543,2.8402182048232882
"CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C(=O)O1
",1.516,0.264557316085,2.7467829351531634
"C[C@@]1(c2cccc(C(N)=O)c2)NC(=O)N(CCn2cc[nH+]c2)C1=O
",-0.1317,0.768941046796,3.795688113715346
"O=C(NNc1ncnc2[nH]cnc12)c1ccnc(OC2CCCCC2)c1
",2.2163,0.603533625526,2.7739449739791446
"C=CC[n+]1c(C)c2cc(Cl)c(Cl)cc2n1C
",3.26702,0.566156818653,3.468649369802716
"CCc1ccc([C@@H]2COCCN2Cc2cc(C(=O)OC)sc2C)o1
",3.57202,0.7537011952420001,3.2487580468550785
"C[C@H](CCCO)NC(=O)N1CCC(c2nc3ccccc3s2)CC1
",3.3463,0.8554732647750001,2.7241084501602124
"O=C1Nc2cc(C(=O)N3CCc4ccccc43)ccc2N2CCCC[C@H]12
",3.2005,0.848965895439,2.714219200059132
"Cc1cc(C)c(C(=O)Nc2ccc(Oc3ncccn3)cc2)c(C)c1
",4.44646,0.7330562745829999,2.0602102827638564
"Cc1ccccc1[C@@H](O)CNC(=O)C(=O)Nc1c(F)cc(F)cc1F
",2.20062,0.7405915145759999,2.6690898274579915
"C[C@@H]1CCC[C@H]([NH+]2CC[C@H](Oc3cccnc3)C2)C1
",1.6963,0.903338099128,4.769112356121641
"c1ccc(C[NH+]2C[C@@H]3Cc4ccccc4CN3C2)cc1
",1.4695,0.8724207259810001,3.898671378849432
"CCCC[NH+](C)[C@H](C)C(=O)NC(=O)Nc1ccc(C)cc1C
",1.65484,0.7544886380670001,3.7241499184804754
"O=C(C[C@@H]1C[NH2+]CCO1)NCCc1cc(F)cc(F)c1
",-0.0242,0.8218031478110001,3.6961322266346817
"BrCc1cccc2ccsc12
",3.7962,0.630151512327,2.372201778604921
"O=C(c1cccs1)[C@H]1CCCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)C1
",4.2762,0.425330705548,2.8498333172098373
"Cc1ccc2nc(N3CCC(C(=O)NCCc4cccc(F)c4)CC3)nc(C)c2c1
",3.96104,0.672872656929,2.204881903936758
"C[C@H]([NH2+][C@@H]1CCCc2sccc21)[C@@H](C)O
",1.4582,0.812205228715,4.6119480518514235
"COc1cc(NC(=O)c2cc(F)c(F)c(F)c2F)cc(OC)c1
",3.5125,0.518298812868,2.1103233958026166
"Fc1ccc(CNc2c(-c3cccs3)nc3cnccn23)cc1
",4.209,0.587061429151,2.363923257136728
"C[NH2+][C@H](C)c1ccccc1Oc1cccc(Cl)c1
",3.3865,0.8805222746179999,3.089221664332088
"CCN1CC[NH+](C[C@@H]2C=NN=C2c2ccc3cc(OC)ccc3c2)[C@@H](C)C1=O
",1.3886,0.862592340476,4.622067340347535
"O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
",3.6504,0.755258301618,1.8536460217581665
"Cc1nc(O)c(C(=O)[O-])c(C)c1Br
",0.53004,0.798110900317,3.4842173723864485
"CC[C@H](CC#N)[NH2+]Cc1cc(C(=O)[O-])cs1
",-0.13272,0.772691105765,4.981366231582376
"CCc1c(C)sc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1C#N
",1.8638,0.928578039045,3.1121957893877203
"CCCCn1nc(C)c(/C=C/C(=O)N2CCO[C@H](C(N)=O)C2)c1Cl
",1.37092,0.7894233074339999,3.1484148958883975
"CC1CCC(NC(=O)C2CCN(c3nc4ccc(Br)cc4s3)CC2)CC1
",4.9701,0.707982284088,2.3039950279251986
"CCn1/c(=N/C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(OC)ccc21
",3.2595,0.576948786324,2.8492782780182613
"CCc1cccc(C)c1NC(=O)[C@@](C)([NH3+])CC
",1.90652,0.827556359866,3.2481081142983754
"BrCc1cnn(-c2cccc(Br)c2)c1C1CC1
",4.4071,0.713718418152,2.494598312609787
"C[NH+](C)C[C@H]1CCCC[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1
",2.1385,0.87496722866,3.644956015772487
"C[S@](=O)c1ccc(CNC(=O)c2ncncc2Cl)cc1
",1.7974,0.941087421322,2.8509982619151923
"C[C@@]1(C(=O)N2CCC[C@@](C)(C(=O)[O-])C2)CCCO1
",-0.0659,0.71244424058,4.059376095792138
"O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1
",4.1181,0.346932299396,2.2208168381680533
"CCc1cccc2c(/C=C3/C(=O)Nc4ccccc43)cn(CC(=O)N3CCOCC3)c12
",3.5552,0.64719519906,2.56186062667932
"Cc1cc(NC(=O)[C@@H]([NH2+]C2CCN(C(=O)c3ccco3)CC2)c2ccccc2)no1
",2.12402,0.65131280685,3.560727236283544
"Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2C)c(C)c1
",3.2887800000000005,0.894608224824,1.7762320806661425
"Cc1c(C(=O)NC[C@@H]2CCC[NH+](C)C2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2
",1.78092,0.6650810690919999,4.035988194340284
"CC(=O)N1CCc2c(sc(NC(=O)c3cc(C)n(C)n3)c2-c2nc3ccccc3s2)C1
",4.22362,0.485471532751,2.6824944378681312
"C[C@@H]([NH2+]CC(=O)Nc1ccccc1)c1nc2ccccc2n1C
",1.8364,0.760223526746,3.1646589278092767
"O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)N1CCCC1
",3.4448,0.823616825291,1.947901565332998
"CC[NH2+][C@@H](C)[C@H](C)c1ccc(Cl)cc1
",2.4153,0.7898555570379999,3.810042808826246
"Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(C[NH+]2CCCCC2)n3C)c1
",2.46802,0.67595460559,3.1512660204223253
"O=C(CO)Nc1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1
",2.6649,0.871181702054,3.007577833857627
"C[C@@H](CC(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1)Cc1ccc(Cl)cc1
",3.4274,0.824931836356,3.0877659876825696
"CC(C)CNC(=O)N1CCN(Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)CC1
",2.1947,0.7614425270309999,2.336121484082028
"CCn1nc(C)c(S(=O)(=O)NCc2ccc(C)cc2N(C)C)c1C
",2.37276,0.869052463182,2.4481287174515565
"O=CNc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cc1
",3.3071,0.792784077799,2.4999773840190773
"Cc1ccc(C(C)C)cc1Oc1cc(C(F)(F)F)nc2ncnn12
",4.36722,0.6825967866249999,2.7056048319620465
"C#C[C@H](C)Oc1ccc(C)cc1
",2.39552,0.60371150882,2.569932744215308
"CCCn1c([C@H](C)NC(=O)[C@H]2CCCO2)nc2ccccc21
",2.8025,0.917772246718,2.8982165230623327
"COc1ccc(N2C[C@H](C(=O)NCCC(C)C)CC2=O)c(OC)c1
",2.219,0.832314630303,2.490145665119167
"CC(C)N1C[C@H](C(=O)OCCc2cccs2)CC1=O
",2.0907,0.779659231251,2.8097154396978663
"COc1cc2c(cc1OC)[C@@H](C)[NH+]([C@@H]1CCCN(C(=O)C(C)C)C1)CC2
",1.8528,0.895975561637,4.280831785148532
"Clc1ccc2c(c1)=[NH+][C@@H](c1ccc(Oc3ncccn3)cc1)[NH+]=2
",-0.9649,0.6843383741399999,4.079633567875092
"CCOC(=O)N1CCN(C(=O)Cc2c(CC)noc2CC)CC1
",1.6426,0.8301790258730001,2.5273347248969102
"Cc1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)nc2)cc1F
",3.1057200000000003,0.930620143464,2.6669345456025404
"C[NH2+][C@@H]1[C@H](C[NH+](C)CC2CC2)CCC1(C)C
",-0.0909,0.673759260301,5.88430667443213
"Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@H](C)c1ccc(F)c(F)c1
",3.81462,0.54210710897,2.6250332368618867
"C[C@@H]([NH2+][C@@H]1CCc2c(Br)cccc21)c1ccsc1
",3.8225,0.856838909748,4.2372685242428085
"CCOC(=O)/C(Cc1ccc([N+](=O)[O-])cc1)=N/O
",1.5306,0.283913051033,2.283487011549216
"C[C@H]([NH2+][C@H](C)C1CC[NH+](C)CC1)[C@H](O)Cc1ccccc1
",-0.1449,0.692125613211,5.069357715334771
"Nc1c(Cl)cc(NC(=O)c2ccc(-n3cc[nH]c3=S)cc2)cc1Cl
",4.67619,0.4367997049620001,2.4006693137489155
"O=C1[C@H]([NH+]2CCC3(CC2)OCCO3)CCN1c1c(F)cccc1F
",0.4919,0.870323617034,4.7190576749257245
"Cc1ccc(C(=O)N2CCC[C@@H](CCl)C2)c(F)c1
",3.22512,0.743417968657,2.482497266142042
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCCOC
",1.5043,0.815662620359,2.6947059221207597
"C[NH2+][C@H]1[C@@H](C[NH+]2CCCSCC2)CCCC1(C)C
",0.3963,0.778761387642,5.911231522581764
"Cc1ccc(OCc2cc(C)on2)c(CC[NH3+])n1
",1.04984,0.8694162441600001,3.0674389554036785
"C[C@@H]1CCN(C(=O)Nc2ccccc2N2CCCCC2)C[C@H]1O
",2.9115,0.874147900019,2.8434202515367235
"Cc1nc2ccccn2c1C(=O)NNC(=O)NC[C@@H](C)C[NH+]1CCCCC1
",0.29162,0.5812774998,4.062454407382755
"Cc1cnc2c(c1)nc(CCCl)n2C[C@]1(C)CCCO1
",3.09012,0.803356179725,3.5102512549747633
"CC[C@H](Nc1cnn(C)c1)/C(N)=N/O
",0.35700000000000004,0.287492936318,3.2348601748301204
"Cc1cc(OC[C@H](O)CNC(=O)c2cc(C)c(C)[nH]c2=O)ccc1Cl
",2.12326,0.734589505898,2.7732353025711145
"COC(=O)c1ccccc1N/C(C)=C1/C(=O)N(c2ccc(OC)cc2)N=C1C
",3.5904,0.618522001815,2.2565193789821905
"C[C@](O)(CNC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1)c1ccsc1
",3.0146,0.8803674237520001,3.4307024518790734
"O=S(=O)([O-])c1ccc2[nH]cnc2c1
",0.467,0.686836592289,2.9901320577011337
"C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(C)c(C)cc1O
",3.76154,0.823949083181,2.9499435650470383
"O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)Nc1ccc(Br)cc1
",4.3517,0.371120302879,2.0425756215857387
"C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1
",2.06612,0.574470615291,2.4147407310687914
"Cc1ccc(-c2ncc(CN3CCC[C@H](n4cccn4)C3)s2)cc1
",4.15212,0.6887662090960001,2.8942123646168536
"C[NH2+][C@@H]1CCC[C@H]1CCOc1cc(Cl)ccc1C
",2.77922,0.86800496135,3.8028403307168777
"Cc1nc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)c[nH+]3)CC2)cs1
",2.29682,0.640916386066,3.4328048839977736
"Cc1occc1-c1nnc(SCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)n1C
",3.41652,0.808483301743,3.3819041912021746
"C1CS[C@H]2COCC[C@@H]2[NH2+]1
",-0.5459,0.535417502745,5.610988027056584
"CCN1C[C@H](C(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)CC1=O
",0.8649,0.824450941224,2.7526736477553424
"O=c1oc(-c2ccco2)nc2cc(Cl)ccc12
",3.1014,0.654627443675,2.1725799256396137
"CN(C[C@H]1CCC[NH+](C)C1)C(=O)CNC(=O)c1cc2ccccc2[nH]1
",0.2808,0.7471511475660001,3.9676995173594474
"CC1=Nc2ncnn2[C@H](c2ccc(F)cc2)[C@@H]1C(=O)[O-]
",0.4787,0.812603971409,3.663510609618662
"CC1CCC2(CC1)NC(=O)N(NC(=O)CNC(=O)c1cccs1)C2=O
",1.0098,0.702799959856,3.018403098304792
"COc1ccc2cc(CNc3ccc(F)cc3F)c(=O)[nH]c2c1
",3.427,0.759243821439,2.073271843979752
"COc1cc(/C=N\NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
",2.51912,0.33895562060400003,2.4186939813502843
"Cc1cc(O)c(C[NH+]2C[C@@H]3C[C@@H](Cn4c3cccc4=O)C2)c2c1C(=O)/C(=C/C=C/c1ccccc1)O2
",3.23692,0.552680232324,5.321916201623919
"COCCSc1ccc(C(N)=[NH2+])cn1
",-0.7155,0.30537536404800003,3.1051066211950964
"CCCc1noc2c1/C(=N/OC(C)=O)CC(C)(C)C2
",2.8667,0.616964124446,3.1261909553588376
"COc1ccc([C@@H](C)N(C)c2ccc([N+](=O)[O-])cn2)cc1
",3.1958,0.6144208485,2.627587009653915
"Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=N/C(C#N)=C(\N)C#N)cc1
",3.69078,0.362818227283,2.969371797155969
"COc1cc(OC)c(NC(=O)/C=C/C2CCCCC2)cc1F
",3.9179,0.810835564326,2.3215714961445735
"CC(C)(O)CNC(=O)Cc1ccc(NC(=O)C2CC2)cc1
",1.4647,0.74940948339,1.936659005047554
"COc1ccccc1[C@H](C)N(C)C(=O)Nc1cc(C)cc2cccnc12
",4.77672,0.7050448543440001,2.6622927289815426
"CC(C)(C)Oc1ccccc1NC(=O)C[C@@H](O)c1ccc(Cl)cc1
",4.5795,0.795183257726,2.466888322461825
"Cc1ccc(N2CC[NH2+][C@@H](C(C)C)C2)c(C)[nH+]1
",0.52554,0.812591350346,5.212338556196904
"CCC1=C(C)C[C@H](C(=O)NC/C([O-])=N/c2nc(-c3ccc(OC)cc3)n[nH]2)S1
",2.1763,0.545358784678,3.9351240527777387
"CCCCOc1ccccc1C(=O)Nc1cccc(OC)c1
",4.1264,0.752299181753,1.5756178626812627
"O=c1[nH]ncc(N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)c1Cl
",3.0188,0.900012966507,3.3702522808132405
"CCC[C@H](C)C(=O)Nc1ccc2c(c1)CCC(=O)N2CCC
",3.7505,0.8444228882510001,2.6034410561010723
"O=C([O-])c1ccc(C[NH2+][C@@H]2CCCc3sccc32)nc1
",0.6476,0.913990087156,4.2674477787776395
"C[C@H]1CCCN(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)C1
",1.1759,0.837367268259,2.647668718019066
"C[NH2+][C@@H]1c2cc(OC)ccc2CC[C@H]1n1cncn1
",0.7085,0.898216272052,4.02585515635314
"CCN(Cc1ccccn1)C(=O)Nc1ccc(C(F)(F)F)cc1
",4.1544,0.88281913815,2.023358522973833
"Cc1nnsc1C(=O)N1CC[C@]2(CCC[NH+](Cc3ccccc3F)C2)C1
",1.69682,0.895513364012,4.7311047592256275
"Cc1ccc(F)cc1C(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",1.02572,0.825791613188,4.9384708723365005
"C[C@H](C(=O)NCc1ccccc1F)N(C)CC[C@@H]1CCCC[NH+]1C
",1.2195,0.795012356436,4.200151000937806
"CCCc1noc(CNc2cc(C(F)(F)F)ccc2NC(C)=O)n1
",3.6114,0.8168443828759999,2.396321615178831
"Cc1sc(-c2ccco2)nc1C(=O)OC[C@H]1CCC(=O)N1
",2.14692,0.8783622297820001,3.1918913067361436
"CC1CCC(N2C[C@@H](C(=O)OC3CCCCC3)CC2=O)CC1
",3.2895,0.7388229257979999,2.8126791753588627
"CC(C)Cc1ccc(-c2nccc(NN)n2)cc1
",2.6277,0.636690652917,2.0773249282543578
"COc1ccc(NC(=O)C[NH2+]C2CCCCC2)cc1
",1.5298,0.85416097482,2.8667717407273163
"CC(C)CC[C@H](C)NC(=O)c1ccc(=O)n(C)c1
",1.9398,0.8728892580859999,2.572694458449733
"CC[NH+](C[C@H]1CSc2ccccc21)CC(C)(C)O
",1.5516,0.852895182572,4.534825778680679
"COc1ccc(Cl)cc1CC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1
",3.3492,0.708619292731,2.5533408763913368
"COc1cccc(C[C@H](C)NC(=O)COc2c(C)cccc2C)c1
",3.43824,0.829583427846,2.331147355965633
"c1ccc(CC[C@H]2CCCC[NH+]2Cc2nccs2)cc1
",2.7133,0.8905604696780001,4.1413159942340485
"C[C@H](NC(=O)Nc1cc(-n2cnnn2)ccc1F)[C@@H]1CCCO1
",1.4904,0.898606121252,3.214341929858402
"O=C(Cc1csc(-c2cccs2)n1)OC[C@H]1CC1(Cl)Cl
",4.1511,0.578668754114,3.133328756420686
"C#CC[C@@H](C)OC(=O)c1ccc(-n2cccn2)cc1
",2.4409,0.621312514038,2.8243391939310545
"C[C@@H](NC(=O)c1cccc(F)c1)c1cccc(Cl)c1
",3.9701,0.872311366804,2.0417084730795794
"COC1=C/C(=C/NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)C=C(Br)C1=O
",1.8198,0.564200159626,5.186441242130014
"Cc1nn(C)cc1[C@@H](C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
",3.47392,0.838562115231,3.6765484008688105
"O=C1C[C@@H](C(=O)Nc2ccccc2F)[C@H]2C(=O)N=C(SCc3ccc(Cl)cc3)N=C2N1
",3.398,0.7183634878849999,3.6476464199275256
"C[C@H]1[NH+]=c2ccc(Cl)cc2=C1CCNC(=S)Nc1ccc(F)cc1
",1.1088,0.7226625969670001,3.64392320522612
"Cc1cc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)ccc1F
",3.82822,0.5666695119590001,2.8266362616713536
"Cc1ccsc1/C=N/NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
",4.28092,0.61517462271,2.7573966677025847
"Cc1cc(C)cc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)c1
",3.23774,0.643890803646,2.609570332181212
"CC(C)CNC(=O)N[C@H](C)c1nc(C2CCCCC2)no1
",3.1335,0.86229279782,2.8422655961755185
"CCn1c(=O)n(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c2ccccc21
",3.6448,0.450558299064,2.8919483129832955
"C[C@H]1CC(C(=O)N(C)Cc2nnc(C3CC3)n2C)C[C@@H](C)O1
",1.8545,0.857196762049,3.689335652871628
"Cc1nc(-n2nnc(C(=O)Nc3cccc4cccnc34)c2C)sc1C
",3.44956,0.588932911918,2.4564511110852827
"Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH+]c2N2CCN(c3ccccc3F)CC2)cc1
",3.72446,0.602887019642,2.9204007858305125
"CC[C@@H](C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
",3.9472,0.53214581585,3.2322069953353427
"Cc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
",3.55972,0.4838539291790001,1.8598410062011224
"COc1ccc(CN(C2CC2)S(C)(=O)=O)cc1
",1.6192,0.8098583454539999,1.9367200935462419
"CCCN(Cc1nnc(-c2cccs2)o1)C(=O)C[NH+]1CCSCC1
",1.1684,0.80583002106,3.758607529264743
"COC1CC[NH+](CCC(=O)Nc2ccc(F)c(N)c2)CC1
",0.4302,0.7049553417319999,3.5596308433787147
"CC(C)c1ccc(-c2noc(C[NH+](C)C[C@@H](O)C3CC3)n2)cc1
",1.6456,0.821954228382,3.9261891545087497
"COc1ccc([C@@H](NC(=O)N(C)C2CCCCC2)c2nccn2C)cc1
",3.4922,0.872121617381,2.7528976331480908
"COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cncn2)c1OC
",2.9509,0.534660112657,2.972508312983296
"Cc1c(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cnn1-c1ccccc1
",1.79632,0.717996617543,3.1558394210898806
"COc1cc(Br)cc(C[NH+]2CC[C@@H](CNc3cccc[nH+]3)C2)c1O
",1.4943,0.702907070444,5.164527116545003
"C[C@@H]([NH2+][C@@H]1CCc2c(F)ccc(Br)c21)[C@@H]1CN(C)CCO1
",1.858,0.899700712603,4.621188223809348
"C[C@H](Cn1cncn1)NC(=O)NC[C@@H](O)c1ccccc1Cl
",1.3528,0.7561610773109999,3.090973630471055
"CC[C@H](CCO)CNC(=O)c1cc2c(F)cccc2s1
",3.1788,0.847264000018,2.779391393783325
"O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)C[C@@H]1CSCC[NH2+]1
",-3.233,0.5808947917580001,5.297417567830633
"CO[C@@H]1CCCC[C@@H]1Nc1cc(C#N)nc2ccccc12
",3.4759800000000003,0.914995674221,3.156604197584993
"C[NH+](C)[C@H](C(N)=O)c1ccc(F)cc1
",-0.5034,0.7004293495139999,3.745927523555364
"CNC(=O)c1ccc(-c2nc(CN3CCN(C(=O)Nc4ccc(OC)cc4OC)CC3)c(C)o2)cc1
",3.37652,0.509345995488,2.3404928560696376
"O=C1c2ccccc2C(=O)N1CC[NH+]1CCC[C@H]1C[C@H](O)c1ccccc1
",1.4536,0.769731970082,4.070168198351295
"CCOC(=O)C(=O)N1CCC[C@@H]1c1nc(C2CC2)no1
",1.1736,0.617245929468,2.9996787564206877
"C[NH+]1CCN([P@@](=O)(c2ccccc2)c2nc3ccccc3s2)CC1
",1.3555,0.726477531594,4.2177301606236615
"COCCN1C(=O)CCC[C@H]([NH3+])[C@H]1c1cnn(C)c1C
",0.03902,0.870105408683,3.9743007494788016
"CC[NH2+][C@H](Cc1cccc(F)c1)[C@H]1CCO[C@@H]1C
",1.7451,0.8549257877359999,4.363950979595338
"Cc1cccc(C)c1OCC(=O)N/N=C/c1c(C)n(C)c2ccccc12
",3.63266,0.550089771811,2.2612665811391093
"O=C(Nc1ccc(-c2csnn2)cc1)C(=O)N[C@@H]1CCC[C@H](C2CC2)C1
",3.2286,0.796882088055,3.1765887652293463
"O=[N+]([O-])c1cccc(-c2ccc(SCc3ccc(F)c(F)c3)nn2)c1
",4.6223,0.36086479911,2.243186230759525
"CSc1nc(C2CC2)nc(C)c1C(=O)NC[C@H](C)Oc1ccc(C)cc1
",3.89004,0.5715299096149999,2.884976791152249
"CC(C)NC(=O)c1cccc(-c2noc(/C=C/c3cccs3)n2)c1
",4.1067,0.730884118689,2.4285418340903533
"COCC(=O)N1CCC(C(=O)N2CCC[C@@H]2c2nc(C(C)C)no2)CC1
",1.7415,0.796639787384,2.9094883032702685
"C[NH+]1CCN2c3ccccc3CC(C#N)(C#N)[C@@H]2C1
",-0.02044,0.7273699036489999,4.81259888595687
"CCCn1nc(-n2cnnc2)c(NS(=O)(=O)c2cc(Cl)ccc2OC)c1C
",2.64502,0.63941873589,2.7396970387610966
"C[C@H]1Sc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2NC1=O
",2.5457,0.6936156125499999,3.1126618743123338
"Cc1cccc(-c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)c1
",4.50652,0.502550110928,2.39363009675111
"C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O
",3.0026,0.302165051617,2.747261797146189
"CCC[C@H]1C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
",2.4545,0.8453034955259999,3.4925471913331663
"Cc1nc(-c2ccc(C)c(-n3cc(C(=O)Nc4ccc(C)c(Cl)c4)c(C)n3)c2)no1
",5.06168,0.477046622545,2.431941615155772
"Cc1c(Cl)cccc1OCC(=O)NC[C@](C)(O)c1ccccc1
",3.05112,0.844067595325,2.5188067862008854
"CC(C)NC(=O)NC(=O)[C@H](C)Nc1ccc(NC(=O)C2CC2)cc1
",2.0697,0.6434486225680001,2.4442925612999087
"O=C(/C=C/c1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(F)cc1F
",3.664,0.516006172359,2.1512782345122954
"CCN(Cc1ccccc1)c1ccc(-c2noc(C[NH+]3CCCC3)n2)cn1
",2.3368,0.6981101768979999,3.3648490387610983
"CN(CCC[NH3+])C(=O)COc1ccc(C(N)=O)cc1
",-0.7453,0.709596233415,2.5698391802109093
"CC[C@]1(C)NC(=O)N(CC(=O)N[C@H]2CCc3c(Br)cccc32)C1=O
",2.2731,0.771129243205,3.232753142692768
"COc1cc(CN2CCS(=O)(=O)C(C)(C)C2)ccc1OC(C)C
",2.4914,0.8226334776950001,2.6572978374899634
"CC(C)[NH+]1CCC[C@@H](CNC(=O)N2C[C@@H](C)S[C@H](C)C2)C1
",1.2251,0.8317617007960001,4.9562384274968965
"Cc1cccc(OC2CCN(C(=O)c3coc(CN4CCOCC4)c3)CC2)c1
",3.10382,0.78285766988,2.4090400024487795
"Cc1sc(C(=O)NCc2csc(=O)[nH]2)cc1-c1ccc(F)cc1
",3.54242,0.739544720491,2.6322985895418807
"COc1cccc([C@@H]2C[C@@H]3CN(C4CCCC4)C(=O)[C@@]34CCC[NH+]24)c1OC
",1.9671,0.884842981424,5.064068565388318
"CC(C)[C@H]([NH3+])CCC[C@H]1COc2ccccc21
",2.5994,0.832782233992,3.79151043452932
"CCC[NH+](CC1CC[NH2+]CC1)[C@@H](C)C(=O)N(C)C
",-1.2686,0.646215568411,5.748830098931856
"CCc1nn(C)cc1CNC(=O)c1cc(C)c(C)s1
",2.59084,0.931020984979,2.5522146239978913
"COc1cc(C(=O)N[C@H]2CCCC[C@H]2C(=O)[O-])cc(Cl)c1OC
",1.3957,0.8841066102480001,3.18652304873952
"O=C(CS[C@H](c1ccccc1)c1ccc(Cl)cc1)Nc1cccnc1
",5.1963,0.625577087308,2.4570799129969494
"COc1ccc([C@H](NC(=O)CSC2=NCCS2)C2CC2)cc1
",3.0985,0.856272799532,2.9279429116225995
"CC(C)SCC(=O)N1CCCn2nc(C(=O)Nc3ccccc3)cc2C1
",3.0093,0.8668228125120001,2.4648841672183384
"CCc1nnc(CSCc2cc(F)cc3cccnc23)n1C
",3.4982,0.7062282480850001,2.6301321483955458
"COc1ccc2c(C)c(C(=O)Nc3ccc(OC)c(OC)c3)oc2c1
",4.01932,0.731761854781,1.9116602471656527
"CSC[C@@H](C)NC(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
",1.8149,0.8149331757080001,3.350653483809033
"Cc1ccc(N(C)C(=O)C=C2CCSCC2)cc1
",3.41122,0.7450358631470001,2.8409348830054904
"O=C([O-])[C@H]1O[C@@H](OC(=O)[C@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O
",-0.3984,0.503555953083,4.380880204023283
"C[C@]1([NH2+]Cc2ccc(Br)cc2N)CCS(=O)(=O)C1
",0.6719,0.8122682907009999,4.203504054211116
"CC(C)c1cc(C(=O)Nc2ncccc2OCc2ccncc2)on1
",3.4193,0.725348142824,2.3994320054074123
"CCCCCn1c(N)c(C(=O)N[C@@H](C)CC)c2nc3ccccc3nc21
",3.8852,0.610588341831,2.7272824023219027
"CCOc1ccc2c(c1)CN(C(=O)Nc1ccccc1F)CC2
",3.8146,0.90688587266,1.9336125002465607
"COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C([O-])C(=O)N2Cc2ccccc2)cc1
",2.91092,0.502676928115,2.988049993301889
"C=CCOCC1CCN(C(=O)/C=C/c2ccccc2Cl)CC1
",3.7944,0.439633816505,2.344685994549394
"COc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)cc1
",4.18018,0.331210625642,2.4710083723595755
"O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1COc2ccccc2O1
",2.9129,0.467663631452,3.1474611202828147
"CC[C@@H]1CCCCN1C(=O)CNc1ccc2oc(=O)n(C)c2c1
",2.3345,0.940749973982,2.843790062828102
"Cc1c(Cl)c(CS[C@@H](C)[C@H](C)O)nc2ccccc12
",4.19912,0.881274979833,3.3213100299410914
"O=C1/C(=C/NCc2ccccn2)c2ccccc2C(=O)N1c1ccccc1Cl
",4.0527,0.5200646860620001,2.2702075446626626
"O=C(Nc1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nccs1
",3.2833,0.901529407426,2.7906808529429656
"Cc1[nH+]ccn1CCN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",1.94032,0.858942708677,4.248656795637784
"COc1ccc(CCC(=O)Nc2cc(C)ccn2)cc1
",2.96992,0.899546733461,1.7229263217072273
"C[C@H]([NH3+])C(=O)N[C@H](C)c1ccccn1
",-0.1108,0.726332125693,3.50555859829993
"CC(C)(C)C(=O)N1CCC[NH+](CC(=O)NCC2(c3ccccc3)CCC2)CC1
",1.3878,0.812053531446,3.8710916806707787
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+]C1CCC(N2C(=O)CCC2=O)CC1
",2.03112,0.8382879488160001,4.159445019754633
"CC[C@@H]1CCC[C@@](C[NH3+])(N2C[C@@H]3CCC[NH+]3C[C@@H]2C)C1
",0.3187,0.785334690866,5.898052344505633
"Cc1nccn1Cc1cccc(CNC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1
",3.06822,0.850232823594,4.041357606209806
"C#CCNCC(=O)NCC[NH+]1CCCC1
",-1.9959,0.37260778693,4.4323814193405875
"C=C(C)COc1ccccc1NC(=O)CNc1ccc(C)c(C)c1
",4.30894,0.71539161147,1.9704548476180308
"CC(C)c1ccc(Cn2nccc2NC(=O)C(=O)N[C@@H]2C=CCCC2)cc1
",3.2182,0.620408505405,3.1101842775126247
"CN(C)S(=O)(=O)CCCOc1ccc(F)cc1Br
",2.2485,0.748255668761,2.1804663875303767
"[NH3+]C[C@@H]1Cc2cc(-c3ccccc3N3CC[NH2+]CC3)cc(Cl)c2O1
",0.9358,0.88225920559,4.222245984799487
"C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nc(-c2ccc(Cl)cc2)no1
",1.4919,0.885425195349,3.663493114728381
"C[C@]1(c2ccsc2)NC(=O)N(CC(=O)Nc2cc(F)ccc2F)C1=O
",2.432,0.8170360323260001,2.7897663472297807
"CCn1cc(S(=O)(=O)Oc2ccc(OCC3CC3)cc2)cn1
",2.4595,0.731978340577,2.292909957683035
"CNC(=O)CC1CCN(c2ccc(S(=O)(=O)NC)cn2)CC1
",0.3422,0.83255808395,2.314893344576417
"C[C@@H](CNC(=O)Cn1ccc(=O)c2ccccc21)Oc1ccccc1
",2.5852,0.7506759838249999,2.518792768634462
"CN(C)[C@H](NC(=O)N[C@@H](N(C)C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
",2.8014,0.551629534681,4.344501896902806
"CC(C)c1noc(-c2ccccc2C(=O)/N=c2\[nH]nc3ccccn23)n1
",2.5769,0.611544284546,3.039726104848276
"Cc1cc(CNc2cc(C(N)=S)ccn2)cc(C)c1F
",3.0838400000000004,0.838945311344,2.3950192918949327
"C=C(C)CN/C(N)=[NH+]/CCc1cccs1
",-0.1484,0.3818518120260001,3.7720397122105114
"O=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
",4.4008,0.632294847094,2.8104237606647864
"C[NH+](Cc1cnn2c1NCCC2)C1(CO)CCSCC1
",-0.0285,0.752016603185,4.900811439255092
"Cc1ccc(CSc2nnc(C3CCCCC3)n2N)cc1
",3.64032,0.673643372364,2.1543901525885385
"COc1cccc([C@@H](C[NH3+])Sc2cccc(F)c2)c1
",2.9096,0.846603625518,3.058828937520799
"Cc1cc(C)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1
",4.04234,0.489237833835,2.238228977793135
"Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@H]3c2cccc(F)c2)n1
",4.85994,0.466397408375,3.2743604654892087
"CCc1nc(N2CCCCCC2)c2oc3ccccc3c2n1
",4.3188,0.676562050755,2.2829669074826158
"CCCCO[C@@H](C)C(=O)N[C@H]1C[C@H](C)N(c2ccccc2)C1
",2.9752,0.779742374339,3.1232575387277066
"C/C(=N\NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(C)cc1
",4.7686199999999985,0.3819878749,2.2152355539776143
"COc1ccc(C(=O)CN2CCCc3cc(C)ccc32)cc1
",3.63912,0.785470280133,1.8836772033406035
"CCS[C@H](C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O)C(C)C
",3.7519,0.7922640362000001,2.81570280207928
"Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(Br)c1
",2.82482,0.7881783743880001,2.3304134339788405
"Cc1ccc(Nc2nc3nccc(-c4cccnc4)c3c(=O)[nH]2)c(C)c1
",3.74054,0.574842023199,2.4850584125405835
"CC1(C)CCC[C@H](CC(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)C1
",3.7578,0.8189338995640001,3.0969530978696795
"CCOC(=O)c1cc(C#N)c([O-])nc1C(F)(F)F
",1.22238,0.754114837061,3.0287293376122104
"CCCOc1ccc(NC(=O)[C@@H](C)Sc2ccccn2)c(C)c1
",4.29812,0.7374696400740001,2.429813494780765
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NC(C)(C)CC(=O)[O-])CC2
",-1.634,0.692036819042,5.893292392483021
"CCC1(CC)CCN(C(=O)[C@@H]2CCC[C@H](C[NH3+])C2)C1
",2.0734,0.836260914114,3.955887952236503
"COC(=O)c1nc(C)cc(N[C@@H]2C=C[C@H](C(=O)[O-])C2)n1
",-0.32188,0.614190655236,4.137486483744537
"CCN(CC1CC[NH2+]CC1)c1cc(Br)ccc1[N+](=O)[O-]
",2.157,0.660521813115,3.5880962898969315
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC1(c2ccccc2)CCCC1
",2.7733,0.803308637532,2.2398771506664144
"NC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O
",-2.1874,0.46713837118,3.5658891051635986
"Cc1ccc(C(=O)C2CC[NH+](Cc3ccc(-n4cncn4)c(C)c3)CC2)cc1
",2.5619400000000003,0.696097157564,3.321554553209672
"FC(F)(F)c1cccc(-c2cc(NCc3ccco3)nc(-c3ccncc3)n2)c1
",5.4295,0.47236528027,2.3823066797629835
"CC(=O)NCc1ccc(C(=O)N(C)Cc2ccc(Br)s2)cc1
",3.4189,0.845453718296,2.0612272663923057
"CCc1ccc(C(=O)NCC(=O)Nc2cccnc2)cc1[N+](=O)[O-]
",1.9207,0.624537726276,2.0302247672506386
"CCN1CC[C@]2(CCC1=O)CN(Cc1nc(C(=O)NC)no1)CC[NH+]2C
",-1.4693,0.716178041224,4.992633644367882
"CCN(C(=O)CCc1c[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1
",2.1361,0.913835849616,2.7638231989227773
"CSc1ccc(C[NH+](C)Cn2nnc(-c3ccccc3)n2)cc1
",1.7344,0.706436109216,3.51212527787712
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H](SC(C)C)C1
",0.1426,0.769085090687,5.22910455970078
"CCc1nc(-c2ccc(C(=O)N(C)[C@H](CC)CSC)cc2)n[nH]1
",3.2477,0.831690301467,3.0977079881239615
"COCC[NH2+]CCC(C)(C)c1cc(C)c(Br)cc1C
",2.9434400000000003,0.7579308921060001,3.624966590583341
"COc1ccc(F)c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
",3.4351,0.8650144769050001,1.669923045092201
"Cc1ccc(CNC(=O)NNc2cccc(F)c2F)cc1
",3.09952,0.7486423219439999,1.996397727342208
"CCC[NH2+][C@@H]1[C@H](C[NH+]2CCC(C)CC2)C(C)(C)OC1(C)C
",0.8468,0.7864607339,5.773375074335508
"CCN(CC(=O)NC)C(=O)[C@H]1CC[C@H](C[NH3+])O1
",-1.6296,0.645451268711,4.048077282355406
"CC(C)OCCC(=O)N(C[C@H]1CCCCO1)C(C)C
",2.6076,0.712168718087,2.8662949138521583
"C[C@H]1CN(c2ccccc2NC(=O)CC2CCC2)C[C@H](C)O1
",3.4289,0.90710365878,2.807085044863113
"CN1C[C@H](C(=O)N2CC[C@H](c3nn(CC[NH+](C)C)c4ncccc34)C2)CC1=O
",-0.63,0.775285927929,4.150665017117737
"CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(C#N)cc1Cl
",2.64496,0.902573333534,2.7939909221207597
"O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cc(Cl)ccc1O
",3.0789,0.4625898997820001,2.0991433444554044
"CNS(=O)(=O)c1cc(C(=O)Nc2cccc(SC)c2)ccc1OC
",2.5775,0.766001431332,1.9841363004935142
"c1cc(OC[C@@H]2CCCO2)ccc1CN1CC[C@@H](CN2CCOCC2)C1
",2.3985,0.7461492555979999,2.881481995998577
"CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2ncnc3sccc23)s1
",4.3901,0.35814026637900004,2.677821481033733
"Cc1noc(C)c1[C@H](C)NC(=O)c1ccoc1C
",2.68386,0.902486698404,2.941732311667945
"COC(=O)C[C@H](NC(=O)[C@H](C)n1c(=O)oc2ccccc21)C1CC1
",1.6134,0.818817717571,3.205969226608852
"CCc1ccc(C)[n+](CC(=O)c2cc(C)[nH]c2C)c1
",2.67276,0.660641740533,2.87445989027008
"O=C(NC[C@@H](c1ccc(Cl)cc1)n1cccn1)C1CC1
",2.6521,0.916384475294,2.641123319752092
"Cc1cc(NC(=O)CSc2nnc(Cc3cccs3)o2)n(C)n1
",2.4946200000000003,0.6875147511570001,2.552004807938868
"C/C(=C/C(=O)N1CCC[C@@H]1C(=O)N(C)C)c1ccc(F)cc1F
",2.4473,0.801887145126,2.888246317838602
"C[C@@H](Nc1ncc(Cl)cn1)C(=O)OC(C)(C)C
",2.2721,0.8435856860150001,2.820717345067606
"O=C(NNc1cccc(Cl)c1)c1cc2ccccc2oc1=O
",3.2033,0.566410270367,2.0239629176263167
"CC1=C2[C@@H](NC(=O)C[C@H]2c2ccc([C@@H]3C=CN=N3)o2)N(C2CCCC2)N1
",3.2666,0.8592132050229999,4.91862308069509
"CNC(=O)NCC(=O)N1CC[NH+](C2CCC(C)CC2)CC1
",-0.7788,0.669099232524,3.80225066084938
"CCOc1ccc(F)c(C(=O)NCc2ccc(OC)c(OC)c2)c1F
",3.3107,0.8168347191399999,1.9701187947050711
"COc1cc(Br)cc(C[NH+]2CCC[C@@H](N3CCCC3=O)C2)c1O
",1.3330000000000002,0.833079779675,4.3137708593904085
"Cc1cc(C)nc(SCc2c(C(=O)N3CCC[C@@H](C)C3)nnn2-c2ccccc2)n1
",3.83854,0.444879779438,2.9261438299545084
"CC[NH2+][C@H](Cc1ccc(Br)s1)[C@H]1CN(C(C)C)CCO1
",2.1142,0.843295612965,4.307393851376904
"CC(C)NC(=O)CCCNC(=O)c1cnc2cccnn2c1=O
",0.1241,0.755896152606,2.3421532345122955
"N#Cc1ccc(CCC(=O)Oc2ccc(Cl)cc2)cc1
",3.74988,0.61637703123,1.7675425160392102
"CCCCN1CC(=O)N2[C@@H](c3ccccc3OCC)c3[nH]c4ccccc4c3C[C@@H]2C1=O
",4.0516,0.617003364914,3.2129376603020914
"CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Br)cc2)cc1C
",4.22372,0.577719765955,2.2145411466532057
"Cc1cc2ncc([C@H](C)NC[C@H](C)c3ccc(F)c(F)c3)c(C)n2n1
",4.07864,0.730191282409,3.2922853480627303
"Cc1ccc(N2C(=O)N(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
",3.90962,0.677938462288,3.21135046837294
"CCN1CCN(C(=O)CCc2ccc(OC)cc2)CC1
",1.7919,0.82765251354,1.6779360383064166
"N#Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(F)c1
",4.2576800000000015,0.375649044976,2.4236105772226377
"CCOc1ccccc1N[C@@H](C)[C@H](C)C(=O)OC
",2.6948,0.7861937285430001,2.829348780250537
"O=C(C[NH+]1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1
",1.7291,0.645204911793,3.182908059908211
"Cc1nsc(N2CCC[NH+](Cc3ccc(O)cc3O)CC2)n1
",0.55292,0.784925816339,4.268659395139084
"C[C@H]([NH2+][C@@H](C)[C@H](O)Cc1ccccc1)c1ccc(F)cc1F
",2.5813,0.8434023554060001,3.725985741144012
"COc1ccccc1CNC(=O)COc1c(Cl)cc(C#N)cc1OC
",2.92408,0.813490267233,2.043307499912906
"Cc1cnc(C[NH2+][C@H]2C[C@H]3CC[C@@H]2C3)s1
",1.70352,0.8368032526420001,5.540789319625104
"COc1cccc(/C=N/NC(=O)CC#N)c1
",1.05898,0.613072742038,2.1200223215021796
"Cc1cccc(N[C@]2(CO)CCCS[C@@H]2C)c1
",3.05352,0.8557719440289999,3.654107549913935
"COc1ccc(C(=O)NNC(=O)CCC(=O)[O-])cc1Br
",-0.2512,0.740791029429,2.42336707744272
"C[C@@H]([C@@H](O)c1ccccc1)[N+](C)(C)C
",1.8147,0.732675538484,3.18503766603163
"C[C@H]1SCCC[C@@H]1Nc1cccc(O)c1
",3.0882,0.797861129094,3.3317671995785485
"C[C@H]1[C@@H](C)C(=O)CCN1Cc1cccc(F)c1
",2.6251,0.782579394137,2.955073425527683
"CCn1cc(C(=O)Oc2cc(C)cc(C)c2C)cn1
",3.04746,0.62037136153,2.2171084109801384
"CC(C)CCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C
",1.9621,0.804931307588,2.4127967441276787
"Cc1ccc(C)c(NCC[NH2+]C[C@@H]2CCCO2)c1
",1.45774,0.756588584378,3.594345124130209
"CCCn1c(C)nnc1SCC(=O)N(C)OC
",1.1084200000000002,0.572193923841,2.5026575517402225
"N#CCOc1cccc(CC(=O)Nc2ccc(Cl)c(C#N)c2)c1
",3.29526,0.89768945827,2.154165335104011
"CC(=O)Nc1cc(NC(=O)C(=O)Nc2cnn(C(C)C)c2)ccc1Cl
",2.653,0.723295022244,2.2552111909277723
"CC(C)OCC[NH+]1CCN(c2nc(-c3ccncc3)nc3c2CCC3)CC1
",1.1572,0.839682842791,3.574153809939287
"C[C@H](C[C@@H]1CCCCC[NH2+]1)[NH2+]C[C@@H](c1ccco1)N(C)C
",0.7303,0.792361674893,5.224592069963194
"O=C(C[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1)Nc1ccc(F)cc1
",2.3664,0.6724252618909999,3.4005378687398364
"O=C(c1cc(N2CCCC2=O)ccc1Cl)N1CCSCC1
",2.6558,0.836371590351,2.252538235816786
"CC[C@H](C)[C@H](NC(=O)c1ccccc1OC(F)F)C(N)=O
",1.9178,0.811653270632,2.7771705775165363
"Cc1noc(C)c1C[C@@H](C)NC(=O)Nc1cccn(C)c1=O
",1.7428400000000002,0.906962344061,2.8951687357984235
"CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)cc1OC
",3.92142,0.608365167668,3.0080795017944832
"O=C(c1cn(Cc2cccnc2)nn1)N1CC[C@@H](C[NH+]2CCCCC2)C1
",0.2523,0.8551316589650001,3.916033459483918
"C[C@@H]1Oc2c(C(=O)[O-])cccc2[C@@H]1C
",0.9345,0.673018583941,3.6620456428343435
"Cc1nc(CN(C)[C@@H]2CCN([C@@H]3C[C@H](C)OC3=O)C2)no1
",0.58812,0.766690608304,3.8447710139006133
"C[NH+](C)C[C@@H](N)Cc1ccccn1
",-0.9041,0.660773116369,4.0097274363128
"CN(C)C(=O)c1ccc(Cl)c(NCC(=O)N(C)c2ccccc2)c1
",3.1167,0.893732632535,2.04450133545855
"COc1ccc2nc(-n3nc(C)cc3NC(=O)c3cc(-c4ccco4)on3)sc2c1
",4.29932,0.432036989876,2.5939488337991983
"COC1CCN(C(=O)c2c(O)cc(Cl)cc2Cl)CC1
",2.95,0.905154911122,2.3031036772523272
"Cc1cnn(CCC(=O)Nc2nc(C(C)C)cs2)c1
",2.80022,0.90877485297,2.399608304917841
"NC(=O)[C@@H]1CCC[NH+]1CCCOc1ccc2ccccc2c1
",1.1413,0.796080064477,3.945013123337058
"CO[C@@H](C)c1cccc(NC(=O)C(=O)N[C@H](C)c2cn(C)nc2C)c1
",2.25182,0.816708697832,3.1399976341142737
"CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)c(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2
",4.3974,0.513388545571,3.0858967925719933
"CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2nc(-c3ccccc3)ns2)C1
",1.9836,0.832420778718,3.9570806657884834
"C[C@H](Oc1ccccc1F)C(=O)NCCn1nc(-c2ccccc2)ccc1=O
",2.6331,0.680647457941,2.50031042327433
"COc1ccc2c(c1)[C@]([NH2+]C1CC1)(c1nccs1)CC2
",2.0673,0.938829076514,3.994785975064112
"CCCOC(=O)[C@H](CC)Sc1n[nH]c(=O)[nH]c1=O
",0.2821,0.583015764148,3.2033087637872555
"CCC(O)(CC)C[NH2+]Cc1cc(F)cc(Br)c1
",2.2027,0.832867324323,3.6597505283288503
"Cc1ccc(N[C@@H]2CCO[C@]3(CCSC3)C2)c(C)c1
",3.77004,0.862572902867,3.9376261993004715
"COc1ccc(CCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1OC
",4.9102,0.429609196341,2.143581832283365
"O=C(c1ccc2cc[nH]c2c1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
",1.9762,0.906711261657,3.2881422042500215
"C[C@@H]1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C(=O)O1
",-0.6898,0.672434169765,3.549434968593021
"CC(=O)NCc1nc(-c2ccc(=O)[nH]c2)no1
",0.061,0.8031522553049999,2.4255463895328635
"CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1
",2.878,0.887213467815,2.382609946844118
"CC(=O)N[C@H](c1ccccc1)C1[NH+]=c2ccccc2=[NH+]1
",-2.6959,0.585864088562,4.098622579838648
"Cc1ccc(NC(=O)C[C@H](C)[NH2+]CCc2ccncc2C)cc1Cl
",2.8750400000000003,0.803219432872,3.4637069426476077
"COC(=O)N(C)CC(=O)Nc1ccc2c3c(cccc13)CC2
",2.5751,0.944967283471,2.2405223646309267
"CC(C)Cc1ccc([C@@H](C)c2nn3c(-c4ccco4)nnc3s2)cc1
",4.7961,0.494991359792,3.0313927686344617
"O=C(Nc1cccc(Cl)c1Cl)C(=O)N[C@@H](c1ccccc1)C1CC1
",4.1994,0.7686695537270001,2.5220176200299282
"CN(Cc1ccccn1)C(=O)C[NH3+]
",-0.7181,0.6967337847949999,2.8405666730857497
"CCOc1ccccc1/C=C/C(=O)Nc1cc(OC)c(OC)cc1Cl
",4.4078,0.7104045802689999,1.9754198076052152
"CC[NH+]1CCN(C[C@H]2Cc3ccccc3S2)CC1
",0.9238,0.880265514407,4.351295565126077
"Cc1cnn([C@H](C)[C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1
",0.5222,0.904277236432,3.7514660500005537
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
",4.6912,0.52929789846,2.0043292690681227
"C=CCN(Cc1cccs1)C(=O)NCc1coc(-c2ccc(C)cc2)n1
",4.6093199999999985,0.593086119085,2.4861734894636602
"Cc1ccc(CCNCc2cn(C)nc2C(C)(C)C)cc1
",3.3583199999999995,0.837689996163,2.249796140326067
"Cc1nc(-c2cc(F)cc(Br)c2)nc(Cl)c1C
",4.31544,0.702258139289,2.345064240703433
"CC1(C)CCSC[C@H]1[NH2+]CCCS(C)(=O)=O
",0.5162,0.752784201426,4.6263324049438985
"O=C(c1nc(C2CC2)n2ccccc12)N1CC[C@@H](Oc2cc[nH+]cc2)C1
",2.3193,0.727201252982,3.8279928842696593
"CC(=O)N1CCN(Cc2cccc(NC(=O)/C=C/C3CCOCC3)n2)CC1
",1.6669999999999998,0.802612938014,2.6234727074001505
"O=C([O-])[C@@]1(c2ccccc2)CCCC[NH2+]1
",-0.6209,0.7287483201080001,4.258669821208071
"CSc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1
",4.11002,0.737043305557,2.2388640060926583
"COc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(C)cc2)cc1
",3.29732,0.789464348522,2.2324603369350395
"O=S(=O)(NC[C@@H](C1=c2ccccc2=[NH+]C1)[C@H]1CC=CS1)c1ccc2c(c1)OCCO2
",-0.0638,0.673663579998,4.4819356301822
"C[C@H](Cc1ccco1)[NH2+]C[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.0586,0.84229648882,5.2723527505476975
"Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NCc2cccnc2)c1N
",6.0802,0.285962771138,3.1207000237706066
"O=C1N=C(CSCCO)N=C2c3ccccc3CC3(CCCCC3)[C@H]12
",3.2627,0.828602328653,4.215613331650765
"COc1ccccc1S(=O)(=O)Nc1ccc2nn(C(C)C)cc2c1
",3.4266,0.7529457019,2.2888998533585614
"CCOc1ccccc1N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n1cncn1
",4.0772,0.408616494417,3.202801737848884
"Cc1nc2ccccc2n1CCNC(=O)NC1CC[NH+](CC(C)C)CC1
",1.34722,0.737826269623,3.377375643309815
"O=C(NCc1ccccn1)c1nc(Cn2c(=O)oc3ccccc32)no1
",1.3508,0.582997129477,2.4571985178037408
"Cc1[nH]c2ccccc2c1C(=O)NCCc1c(F)cccc1F
",3.72702,0.735543146311,2.0605440333288634
"COc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1O
",-0.2052,0.860182224929,2.9172266163835854
"O=C([O-])c1nc(NC[C@H]2c3ccccc3CSc3ccccc32)c2ccccc2n1
",3.843,0.531443170957,3.302453677084123
"O=C(c1cn[nH]n1)N1CCC(COc2ccc3c(c2)CCC3)CC1
",2.2246,0.937504640146,2.45260723519262
"Cc1sc(C(=O)N2CCCC2)c(N)c1C#N
",1.7464,0.811783858063,2.548335188635045
"Cc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(S(=O)(=O)N(C)C)C2
",0.18932,0.788207183717,4.312486544285426
"CC[C@@H](C)N(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1
",-1.0601,0.642971043577,5.002428931273059
"Cc1cc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)o1
",3.02814,0.475978069813,2.6532851576065504
"COc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)Cc2cccs2)cc1
",1.2061,0.7203563679080001,3.8956063873321622
"Nc1c(C(=O)c2cccs2)sc2c1[C@@H](c1ccccc1Cl)CC(=O)N2
",4.7503,0.607605847629,3.1467770589919932
"O=C(Cc1ccc(F)c(F)c1)Nc1cccc(OC(F)F)c1
",3.7474,0.829144839047,1.900639120112356
"C[C@@]1(C(=O)N[C@@H](c2ccccc2)C2CC2)Cc2ccccc2C(=O)O1
",3.4257,0.8532276724369999,3.034135270338861
"Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1N=C([O-])[C@@H]2CCCC[NH+]21
",1.04252,0.906542646207,4.725155705022342
"Cc1nc(C[NH2+][C@@H](CC(C)C)c2ccccc2)c(C)s1
",3.61074,0.842672401957,3.702830954222884
"C[NH+](C)C(C)(C)CNC(=O)NCc1cc(Br)ccc1F
",1.3105,0.7474180420640001,3.167674576233237
"Fc1ccc(O[C@@H]2CCO[C@]3(CCOC3)C2)c(Br)c1
",3.3051,0.817657799437,3.919706758741031
"CCOC(=O)CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1
",1.72574,0.839721349071,2.5180582525317536
"COc1ccc(CN2C(=O)CCCC[C@@H]3[NH2+]CC[C@@]32C)cc1
",1.6922,0.930914100848,3.9236033362491463
"CCOc1ccc([C@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)cc1CO
",-1.6562,0.6720317149989999,4.205275152889992
"Cc1cccc(/C=C/C(=O)Nc2cccc(C(N)=O)c2)c1
",2.74582,0.840704586641,1.8247664365990524
"COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CC[NH+](C)CC1
",0.4129,0.647328414631,3.654701180116161
"Cc1cc(C)n(-c2ccc(CCNC(=O)[C@H]3CCCO3)cc2)n1
",2.32684,0.922708129177,2.5660729138232643
"COC(=O)c1cccc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c1
",3.2696,0.697361479492,2.7916829051881815
"COC(=O)C1(N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CCCC1
",2.4134,0.745614203247,3.2131976826028703
"Cc1ccc(N[C@@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)c(F)c1
",2.83062,0.867646857028,4.244545279405221
"COc1cc([C@@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)ccc1OCc1ccccc1
",4.14778,0.796976576874,3.53953957819516
"C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@]1(C)CC1(Cl)Cl
",2.3243,0.648548691231,3.0635795772495253
"Cc1cc([C@@]2([NH3+])CCCC2(C)C)ccc1F
",2.78142,0.7519824874009999,3.6982826732802128
"COc1cc([C@@]2([NH3+])CCC[C@@H]2C)ccc1C
",2.2608200000000003,0.8169742378110001,3.747098534330801
"CCN(Cc1ccccn1)C(=O)Nc1cccc(Cl)c1N(C)C
",3.855,0.875467400224,2.255523907589218
"Cc1ccc(C)n1-c1c(C(=O)NCc2ccccc2)sc2ncccc12
",4.63384,0.550294318913,2.3195802586944314
"CC(C)[C@@H](O)CCNC(=O)Nc1cc(-c2ccccc2)on1
",2.8701,0.7595908418539999,2.6808514901408564
"CC(C)[C@H]1C(=O)NCCN1C(=O)c1cccc(NC(=O)[C@H]2C[C@H]2C)c1
",1.8777,0.881576633575,3.2638949345764448
"N#Cc1ccc(NC(=O)C2(c3cc(-c4ccccc4F)on3)CC2)cc1
",4.02268,0.7452068043089999,2.504802254536425
"C[C@@H](Nc1ccc(CO)cc1)c1ncc(C(C)(C)C)o1
",3.6375,0.8700368776970001,2.889212432744362
"COc1cccc(C(=O)N[C@H](C)Cc2cccs2)c1OC
",3.1263,0.8799594311769999,2.4241164436331437
"COc1nc2ccccc2cc1CN1CC[C@H](S(=O)(=O)NC2CC2)C1
",1.8995,0.856036134016,2.9644602659259025
"Cc1cc2c(c3c1C(=O)/C(=C/c1cccc(Cl)c1)O3)CN(Cc1cccnc1)CO2
",5.01172,0.536115537864,2.817169523454373
"CCc1c(C)nc(Nc2ccccc2)n2c(=O)[nH]nc12
",2.03202,0.7662267721320001,2.5653627589541905
"Cc1ccc2nc(C3=CN=NC3)c(C)c(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3C4)c2c1
",4.57674,0.832233347657,4.67161774630633
"CC(C)CN(C(=O)NCC1CCC1)C1CC1
",2.6165,0.762351255062,2.2654475808939503
"C1=C(Sc2ccccc2)CCCCC1
",4.6267,0.646723295458,2.4416970692086224
"CC(=O)C(=O)N1CCC(c2cc(N3CCOCC3)nc(C)[nH+]2)CC1
",0.33572,0.762396361619,3.3825029397366237
"C[C@@H](CCCO)NC(=O)NNc1ccc(F)cc1
",1.6128,0.588567273026,2.5705421892189677
"COC1CCN(c2cc[nH+]c(C(=O)[O-])c2)CC1
",-0.5206,0.736217747487,3.839752158763633
"O=C1CCCN1C[C@@H]1CCCCN1C(=O)Cc1ccc(F)c(F)c1
",2.5108,0.846507257848,2.723691531017975
"C[C@@H](c1ccc(F)c(F)c1)N(C)CCc1nc2ccccc2c(=O)[nH]1
",3.4368,0.755915209848,2.8102340873157807
"O=C(COc1ccc(N2CCCC2=O)cc1)NC(C1CC1)C1CC1
",2.497,0.8355538664309999,2.253907012134816
"CCCCN(C)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1
",3.4512,0.8270733121770001,2.5185139292080194
"O=C1C[C@@H](C(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCCO3)O1
",2.0745,0.779786945377,3.1472264094260343
"Cc1cc(C)n2nc(SCc3cc(=O)n4c(n3)sc3ccccc34)nc2n1
",3.25604,0.430146308769,2.7159508139090267
"CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(F)cc3)ccc21
",3.6147,0.830646472184,2.222686834603492
"COC(=O)CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1
",3.64462,0.611436580914,2.953790976685255
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1C[C@@H](C)C[C@@H](C)C1
",4.10382,0.6850689625920001,3.1462351760727048
"C[C@H]1CN(CCCNC(=O)c2ccc(-n3cncn3)nc2)C[C@H](C)O1
",0.8914,0.7955771425370001,3.133534511942329
"CCn1cc(NC(=O)c2cc(C)nc3c2c(C)nn3Cc2ccccc2)c(C)n1
",3.87356,0.544735556222,2.3803131391572467
"CSc1nc2ccc3nc(NC(=O)c4nccn4C)sc3c2s1
",3.6137,0.550007126651,2.832781731015793
"Cc1ccc([C@H](C)NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)o1
",3.75534,0.6954166654100001,2.7927471866035347
"CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
",0.0187,0.777127063503,3.377656256490317
"CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
",4.6273,0.640367395981,2.224242987700638
"COc1ccc(C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1Cl
",3.2712,0.877061304365,2.31290155957433
"CN(CCC(=O)OC(C)(C)C)C(=O)c1cccc(-c2ccoc2)c1
",3.7504,0.76112902602,2.304305531262745
"N#CCOc1cccc(CC(=O)N2CCOc3cc(F)ccc32)c1
",2.69618,0.862697757393,2.3243786233880126
"COc1cc(NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1cccs1
",5.0075,0.479572648698,2.046710108765227
"CN(C)C(=O)Nc1cccc(C(=O)N[C@H](CC(N)=O)C2CCCCC2)c1
",2.3342,0.725798398389,2.7220094834599418
"Cc1ccc(NCc2ccc(C(=O)NCC3(CO)CCC3)cc2)cc1
",3.4995199999999995,0.707709585656,2.048062720467
"Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)Cn1c([N+](=O)[O-])cnc1C
",3.29914,0.483316861584,2.1627162035725083
"CCCNC(=O)c1cccc2c1N[C@@H](c1ccc(OC)cc1)[C@H]1CC=C[C@H]21
",4.6615,0.7269492611310001,3.252811985333544
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)c1cnc2sccn2c1=O
",2.8674,0.7250418981219999,3.032377832951335
"COc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2OC)c(O)c1
",2.701,0.540003579744,2.1498101372755425
"COc1ccc(-n2nnc(-c3nc(C)c(C(=O)NC4CCCC4)s3)c2C)cc1
",3.68864,0.6905137049160001,2.3731871600472783
"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCC1
",3.1198,0.831164898791,1.9297394259919152
"Cc1nc(NC(=O)[C@@H](C)Sc2ccccn2)sc1C
",3.2742400000000003,0.864313382975,2.671731985416301
"O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1)c1ccco1
",3.4717,0.416311252786,2.3567303396090638
"Cc1cccc(N2C(=O)/C(=C/C=C/c3ccco3)SC2=S)c1
",4.55002,0.5846735896199999,2.5117717088351075
"COC(=O)C[C@@H](C[NH3+])c1ccccc1OC
",0.5838,0.758344067399,3.1063641336802785
"Cc1csc([C@@H](C)NC(=O)Cc2csc(-c3cccs3)n2)n1
",4.05642,0.7280399163860001,2.9066132412929284
"C[C@@H](Cc1ccccc1F)[NH2+]CCN1CCOCC1
",0.6523,0.834732992854,3.441922084373945
"Cc1ccnc2c1[nH]c(=S)n2[C@H]1CC[NH+]2CCC[C@H]12
",1.39441,0.780214039956,5.188165015433165
"CC(C)C[C@H](O)C(=O)NCc1cc2n(n1)CCC[NH+](C1CCCCC1)C2
",1.0276,0.7166402614120001,4.5250641165806975
"Cc1ccc(NC(=O)NC2CC[NH+](C[C@H]3CCOC3)CC2)s1
",1.2618200000000002,0.790106646797,4.2710307550291935
"Cc1ccc(F)cc1NC(=O)c1ccc(C(C)C)cc1
",4.50982,0.835755930183,1.5465546765103202
"COC(=O)CCNC(=O)Cn1c(C(F)(F)F)nc2ccccc21
",1.7344,0.854644311267,2.150574937808999
"C[C@@H](CNC(=O)C(=O)Nc1cccc2c1CCCC2)CC1(C)OCCO1
",2.4093,0.7909656015500001,3.191055429405888
"O=C1/C(=C/c2ccncc2)SC(=S)N1c1ccc2c(c1)OCO2
",3.2161,0.607507475014,2.3855482689554637
"CCC[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",3.1871,0.8834821691500001,2.4598719304316545
"Cc1cc(C)c2cc(C(=O)O[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]c2c1
",2.86314,0.5751322045399999,2.7954016414010923
"C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)o1
",3.7321,0.7682437165880001,3.0885084499446247
"COc1ccc(Br)cc1NC(=O)CC1([NH3+])CCC1
",1.9509,0.8969473727249999,2.7695209204974103
"Cc1ccccc1CCNC(=O)N[C@H](C)C(=O)[O-]
",-0.024880000000000003,0.7913638447589999,2.7978764246977725
"NC(=O)NC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])c(OC(F)F)c1
",2.2234,0.608695640295,2.987216294489796
"CCc1ccc(-c2ccc([C@@H](C)[NH2+]C)s2)cc1
",3.2317,0.839358039599,3.3306186912214537
"COc1cccc(CNC(=O)[C@H](C)Oc2ccccc2C(N)=O)c1
",1.8778,0.816854910246,2.2475889173892853
"Cc1onc(-c2ccccc2)c1-c1nnc(COc2cc(F)ccc2[N+](=O)[O-])o1
",4.32632,0.334592220865,2.455069370084709
"COC[C@@H](O)CNC(=O)C(=O)Nc1ccc2ccn(C)c2c1
",0.2403,0.706785486167,2.7721507660632407
"COc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)cc1
",1.7603,0.8985857287000001,3.210774905005982
"CC(C)(C)C(=O)NCC(=O)OC(c1ccccc1)c1ccccc1
",3.4815,0.837509997297,2.0248888315445535
"CC(C)[NH2+]CC/C=C/C(F)(F)F
",1.4668,0.5055110827579999,4.441392181755232
"COC[C@@H](C)[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1
",1.8551,0.792158210629,4.3791600293690935
"Cn1cc[nH+]c1CN1CC[NH+](Cc2cc3cc(F)ccc3o2)CC1
",0.6252,0.7760708509280001,4.513133902891117
"c1cc(O[C@@H]2CC[NH+](Cc3ccoc3)C2)cc[nH+]1
",0.3299,0.863631506453,5.712888445347343
"N#Cc1ccc(C(=O)Cc2ccccc2Br)cc1
",3.74618,0.786592316925,1.8584226658109217
"Cc1cccc([C@H](CNCc2ccn(-c3ccccc3)n2)N2CCOCC2)c1
",3.34382,0.674063622278,2.7356905970463408
"O=C(COC(c1ccccc1)c1ccccc1)NC[C@H]1CCC[C@@H]1O
",3.0698,0.805263109625,2.840771287495544
"CNC(=O)c1cccc(NC(=O)N[C@H](C)c2ccc(Cl)s2)c1C
",3.95222,0.7534015017389999,2.578878008728358
"CCOC(=O)c1sc(NC(=O)c2cccc3ncccc23)cc1C
",4.03372,0.701810026312,2.141563799465132
"CC[C@H]1CC[C@@H](C)N1C(=O)Nc1cccc(C(N)=O)c1
",2.5803,0.887065387685,2.9382811690592217
"Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1Cl
",4.2008199999999984,0.8538924554080001,1.9351257904153571
"CC1CC(NC(=O)Cc2csc(NC(=O)c3cccc(O)c3)n2)C1
",2.5582,0.774938802359,2.2319404962977103
"CCCCOc1ccc(C2=Nc3ncnn3/C2=N\Cc2ccc(C)cc2)cc1
",4.34662,0.5543031381360001,2.6612949743061893
"C[C@H](Nc1c[nH+]ccc1N(C)C)c1ccoc1
",2.3328,0.880478253498,4.2567821527599135
"O=C(CN1CCOCC1)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1
",1.8204,0.7517932998899999,2.7383850222837154
"CC(C)C[NH2+]C[C@H]1CCCCN1c1ccc(C(N)=O)nn1
",0.1538,0.8013135256380001,3.875313053802637
"Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(Cc2ccccc2F)n1N
",3.48652,0.289777177459,2.4077454292780462
"Cc1nc2ccccc2n1Cc1ccc2c(c1)CCC2
",3.88172,0.662765664827,1.9198931096026504
"O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccccc1Br
",0.3848,0.8136554345839999,4.612890969998184
"O=C1CC[C@]2(C(=O)NCCC3CC3)Sc3ccc(Cl)cc3N12
",3.1851,0.904910361795,3.1744735745081005
"COC(=O)c1ccc(NC[C@H]2CCCN(c3ncccn3)C2)nn1
",1.3817,0.831738098656,2.8861534573269605
"CC[C@H](C)NC(=O)[C@H](C)Nc1ccc2nnc(C(F)F)n2n1
",1.777,0.855297604986,3.4178327867985976
"C[C@H](Nc1nc(N)c2ccccc2[nH+]1)c1ccccc1
",2.8042,0.7601186103659999,3.483153879573397
"CCc1nc(CONC(=O)c2cccc(C(F)(F)F)c2)no1
",2.5124,0.856765665395,2.4772202046016383
"C[C@H](NC(=O)NCC(C)(C)[NH+](C)C)c1cc2ccccc2o1
",1.7161,0.7936794258769999,3.5720333511830398
"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CC[NH+](C)C2
",0.4332,0.75239690449,5.374818235816785
"Cc1cc(C)n([C@@H](C)CC(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)n1
",1.27054,0.83858195248,4.4664087630252345
"CN(CCN(C)c1ccccc1)C(=O)NCCc1nnc2n1CCC2
",1.5446,0.8366157005660001,2.4907685438689513
"N#Cc1c(N)sc2c1CCN(C(=O)c1cccc(C[NH+]3CCCC3)c1)C2
",1.57918,0.872695340113,3.614241797155968
"N#Cc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c1
",4.454280000000002,0.859269732983,1.9194528708796492
"CNc1[nH][nH+]c2c1C(C)(C)OC2(C)C
",1.3709,0.7200946203730001,4.622355013966566
"O=C([O-])C1[C@@H](c2ccccc2)C(C(=O)N2CCCCC2)[C@@H]1c1ccccc1
",2.5624,0.83802604884,3.1737216636392107
"C[C@H]1CN(C(=O)c2csc3c2CCCC3)/C(=N/c2ccc(Cl)cc2)S1
",5.5455,0.6553126371600001,3.246771614788308
"Cn1ncnc1CNC(=O)N(CC[NH+](C)C)Cc1ccc(F)cc1F
",-0.0504,0.7553271825550001,3.3234599318288165
"C[C@H]1C[C@@H](C)C[NH+](CCCCNC(=O)c2ccc(F)cc2Cl)C1
",2.5499,0.7645146411470001,4.2109305301971665
"Cc1cc(C)nc(N/C(=N/C(=O)c2cccs2)[N-]CCc2c[nH]c3ccccc23)n1
",4.86094,0.342276901605,3.289479337777979
"C[C@@H](CN1CCOCC1)NC(=O)c1ccc(Br)cc1
",1.8996,0.924018970249,2.2984981682900307
"Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(Cc4ccccc4)CC3)N2)c(C)c1
",2.30424,0.796652980887,2.8806456682123347
"Cc1c(C[S@](C)=O)cccc1NC(=O)c1cc(C#N)cn1C
",2.336,0.941792571038,3.1771248896445767
"O=C(NCCn1cccc1)c1cc(-c2ccncc2)nc2ccccc12
",3.5283,0.589471685859,2.203789129823301
"CN(C[C@@H]1CC[NH+](C)C1)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
",-0.4382,0.770789239803,4.771214505544378
"Cc1nc(COc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)cs1
",3.22172,0.634425468433,2.1699643720706754
"C[C@@H](CSc1ccccc1)C(=O)Nc1ccc([S@](C)=O)cc1
",3.7909,0.793541961607,2.912347079602569
"C[C@H]1C[NH+](CC(=O)Nc2ccccc2C(N)=O)C[C@H](C)S1
",0.1327,0.7594222248639999,4.2016247741819415
"C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",1.8728,0.6232273741040001,3.231300402777008
"CCCc1nc(CS(=O)(=O)Cc2coc(-c3cccc(Cl)c3)n2)cs1
",4.519,0.560940589206,2.635771496198311
"COc1ccc(/C=C/C(=O)OC[C@H]2CCCO2)cc1OC
",2.4392,0.595052163622,2.496777460582297
"Cc1ccc(-c2nn(C[NH+]3CCC[C@H](CCC(N)=O)C3)c(=S)o2)cc1
",1.69891,0.773955540309,4.236794641953162
"Cc1ccc([C@@H](C)NC(=O)COc2ccc(C)c3c2C(=O)C[C@H]3C)cc1C
",4.55796,0.8079009768850001,3.0172370962315664
"COC(=O)c1ccc([C@H](c2nnc(C(C)C)o2)C(C)(C)C)cc1
",4.1576,0.761806673887,2.969672868707088
"COc1cc(C[NH2+][C@H]2CCCc3c2cnn3C)ccc1O
",1.2753,0.900749468723,3.819472845197682
"O=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2C1
",4.7047,0.586468722397,2.1669817423959365
"CCC(CC)C(=O)CC(F)(F)F
",2.9441,0.646844829569,2.6630523306386067
"C[C@@H](NC(=O)CCc1cccc(F)c1)c1ccc2c(c1)CCC(=O)N2
",3.5204,0.85468823537,2.5590936353733578
"CC(C)Cn1c(CCC(N)=O)nn(CN2C[C@H](C)O[C@H](C)C2)c1=S
",1.55469,0.7579576550139999,3.5240908726551137
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)Cc2ccc(OC)cc2Cl)C1
",3.3289,0.735358887216,2.8557522708969056
"Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3cccc(C#N)c3)c12
",5.341,0.46493653468,2.438993889278791
"Cc1ccc(SC/C=C/Cl)c(N)c1
",3.42182,0.602656189987,2.68009744231652
"CCCn1nc(C)c(C[NH+](C)Cc2ccccc2O)c1C
",1.83044,0.8571866535179999,3.692170033526594
"Cc1cnc2c(c1)nc(CCCl)n2[C@@H](C)C1CC1
",3.49202,0.773224445458,3.2286581892189647
"Cc1cnc2nc(-c3c(F)cc(Br)cc3F)[nH]c2c1
",3.97402,0.710187241157,2.5586300755999893
"COCCNC(=S)Nc1ccc(Br)c(C)c1
",2.6903200000000003,0.658910789099,1.9820998739497304
"O=C(Nc1ccc2oc(C3CC3)nc2c1)N1CCC[C@H](C(F)(F)F)C1
",4.5114,0.8262776023649999,2.8953543070960013
"Cc1c(NS(=O)(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
",3.67572,0.397111567853,3.2938473385550147
"CCN(CC)C(=O)c1ccc(NC(=O)Cc2c(C)noc2C)cc1
",2.95464,0.875573681765,2.0357635732207875
"C[NH2+][C@@H]1CCC[C@H]1CC[NH+](C)C[C@@H]1CCCOC1
",-0.3203,0.6940733326719999,5.671147858031137
"CC(C)[NH+](C[C@@H](C)O)C1CCSCC1
",0.5561,0.734410359454,5.0862428088262455
"C[NH2+]Cc1ccccc1OCC(=O)Nc1ccccc1OC
",1.4059,0.820937865098,2.431303576966977
"O=C(N[C@@H]1CCOC2(CCCC2)C1)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",4.0478,0.7623313690960001,4.138866973950009
"CC(C)Oc1ccc([C@H](C)NC(=O)[C@@H]2CC[NH2+][C@@H]2C)cc1
",1.6228,0.873471761708,3.928259841846483
"C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccccc21
",3.0468,0.411748027287,2.7643759859915846
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)C(=O)Nc1ccc2[nH]ncc2c1
",0.1768,0.583189721857,3.68509391686742
"COc1ccccc1OCc1ccc(C(=O)N2CC[NH+](C)CC2)cc1
",1.2447,0.9005349494120001,2.7494512361766428
"CCc1cccc(CC(=O)N2CC[C@H](C)[C@H](O)C2)c1
",2.0208,0.908486909137,2.796314367330842
"CC[NH+]1CCC[C@H]1CN(C)C(=O)Nc1ccc(C[NH3+])cc1
",-0.0406,0.721126687818,4.671975787984038
"COC[C@H](C)C[NH2+][C@@H](C)C[C@@H]1CCCC[NH2+]1
",-0.2732,0.642324031277,5.792431540263972
"COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2Cc2ccccc2)cc1OC
",3.2846,0.530698235697,2.818506909680469
"CC(C)c1nnnn1CC(=O)N1CCCCC[C@H]1c1ccncc1
",2.3354,0.861735270442,2.885775339792321
"CC(C)n1c(=O)oc2cc(S(=O)(=O)NC[C@H]3Cc4ccccc4O3)ccc21
",2.4574,0.7246754096570001,2.9578391542148705
"C=CCOc1cccc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)c1
",4.41392,0.463213331028,2.2233035438689512
"C[C@H]1CN(C(=O)NCCCn2nc3n(c2=O)CCCC3)C[C@@H](c2ccccc2)O1
",1.9428,0.7838674281010001,3.319447098385813
"Cc1cc(NC(=O)N[C@@H](C)CN2CCOCC2)n(-c2ccccc2)n1
",2.02292,0.8755396340070001,2.6266946917113856
"O=C(O[C@H]1C[C@H]2CC[C@@H]1C2)c1sccc1S(=O)(=O)N1CCCC1
",2.878,0.7731570436130001,4.1069963234453715
"CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1
",3.8796,0.6843060687899999,1.8428666207920263
"Cc1cc(NC[C@@H](O)COc2ccc(F)c(F)c2)n2c(nc3ccccc32)c1C#N
",3.7976,0.491833322885,3.0453479633860567
"C[NH+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12
",2.6925,0.3645742626199999,4.601236082618963
"O=C(c1ccc2[nH]c(=S)oc2c1)N1CCC[C@@H](c2ncc[nH]2)C1
",3.23329,0.696902973636,3.2376325109425608
"C[C@H]1CCc2c(sc(NC(=O)c3nc4ncccn4n3)c2C#N)C1
",2.43458,0.773830903433,3.1976609585214177
"COC(=O)[C@@]1(N)CCC[C@@H]1CCn1cccn1
",0.9438,0.802880770043,3.622633511452397
"COC[C@@H]1CCC[NH+]1Cc1cc(C)n(Cc2ccco2)c1C
",1.93994,0.889283142618,4.4432121274579375
"C[C@H](Cn1ccnc1)NS(=O)(=O)c1ccc(Br)cc1
",2.0126,0.907064188905,2.6301778489866905
"O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1ccccn1
",0.1136,0.8843483303219999,2.2020867304939244
"CN1C(=O)c2ccccc2[C@H](C(=O)N2CCc3ccccc3C2)[C@@H]1c1cccs1
",4.2435,0.6172705090389999,3.1380311643198784
"CC(=O)Nc1ccc(/C([O-])=N/S(=O)(=O)CCCF)cc1
",0.4413,0.6213648869380001,2.9934978466734905
"N#Cc1cccnc1N1CCN(C(=O)NCCOc2ccccc2)CC1
",1.86388,0.83719137787,2.115391635212648
"Nc1nc(CSc2nnc(-c3ccccc3)o2)nc2ccccc12
",3.5543,0.5565233595019999,2.1820163359510154
"O=C(Cn1ncc2ccccc2c1=O)Oc1ccc(N2CCCC2)cc1
",2.6023,0.533585671492,2.0934764530264136
"Nc1cccc(Cl)c1SCc1cnc(Cl)s1
",4.3244,0.6475499557109999,2.696970013809871
"COCc1nc(C)cc(N2CCC[C@@H]2Cc2ccccc2Cl)n1
",3.79632,0.809739819175,2.8532379487882977
"COc1ccc(-n2c(C)nnc2SCC(=O)[O-])cc1F
",0.56542,0.764721980384,2.5984746765103197
"CS[C@H]1CCC[C@@H]1NC(=O)NCC(=O)NC1CC1
",0.8483,0.704942759785,3.2678445479114466
"CCc1onc(C)c1NC(=O)c1cccc(OCc2cccs2)c1
",4.4382199999999985,0.688229549541,2.372194008003396
"O=C(Nc1cc(Cl)ccc1N1CCOCC1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
",3.8216,0.770540594817,2.6053767042107405
"C[C@@H](c1ccccn1)N(C(=O)c1cccc(OCc2cccnc2)c1)C1CC1
",4.4214,0.588703491498,2.710510615582022
"COC(=O)[C@H]1CN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])C[C@H]1C
",-0.4138,0.540881372741,4.199219901739532
"CCN(CC(=O)Nc1cccc(C(=O)N(C)C)c1)c1cccc(F)c1
",2.9925,0.8682633289839999,2.0189254836682817
"CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1OC
",3.15292,0.8281194108679999,1.854634901892117
"CNS(=O)(=O)c1ccc(N[C@H]2CSCCC2(C)C)cc1
",2.5383,0.894940628,3.1761727124646413
"N#C[C@@H]1C=CC(c2ccc(Br)cc2)=NC1=S
",3.27518,0.731968134637,3.6302423154984593
"C[C@H]1CCN(C(=O)C2(C(=O)N3CC[C@H](C)[C@H](O)C3)CCC2)C[C@H]1O
",0.6153,0.73670819099,3.9915086679819023
"Cc1cccc(-c2nc(CC(=O)OCC(=O)NC(C)C)cs2)c1
",2.72882,0.821906214214,2.0917866479738336
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)[C@@H](C)OCc3ccccc3)CC2)S1
",0.3078,0.870396111216,3.8019371499898185
"CC(C)CN(C(=O)COc1ccc2cc(Br)ccc2c1)[C@H]1CCS(=O)(=O)C1
",3.6528,0.650989229501,2.8322770327573785
"C[C@]1(C[NH2+]C[C@H]2CC[NH2+]C2)CCCO1
",-1.2978,0.614690300404,6.079119396167017
"COc1ccccc1[C@@H](CNC(=O)[C@H]1Cc2ccccc2S1)[NH+]1CCCC1
",2.2482,0.805970243608,4.1428517887234735
"C[C@H]1CCC[C@H](NC(=O)CCNC(=O)c2ccco2)[C@@H]1C
",2.3404,0.875700707681,3.042144677525122
"C[NH2+]C[C@H](C)C(=O)N1CCC(C(C)(C)C)CC1
",1.1004,0.799525357154,3.71688349891376
"Cc1ccc(-c2nc(CNC(=O)c3cccc(C)c3)cs2)cc1
",4.35694,0.742749483532,1.8344236890577503
"c1ccc(-c2nc(SCc3cn4cccnc4n3)oc2-c2ccccc2)cc1
",5.3436,0.369868129196,2.453655896311014
"C[NH2+][C@H](c1cc2c(s1)CCCCC2)[C@@H](C)c1ccccn1
",3.45,0.8429851097900001,3.9123113854790654
"C[C@H]1C[C@@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1
",3.332,0.715567240768,4.097681675788061
"Cc1cccc(N[C@H](C)C(=O)NC(=O)NCc2cccs2)c1C
",3.1913400000000003,0.776262312087,2.5908500554316536
"Cc1ccc2ncc(C(=O)Nc3ncnc4oc(C)c(C)c34)n2c1
",3.04806,0.606104050297,2.752264704442508
"COc1ccc2c(c1)CCCN2CC(=O)NCC(=O)Nc1ccc(F)c(F)c1
",2.4809,0.7957952362809999,2.1136893362887577
"O=C(Cc1cnc2ccccn12)N1CCC[C@H](CCc2ccc(F)cc2)C1
",3.8873,0.6655378818559999,2.805819685142969
"O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@H]1CC=CCC1
",4.7583,0.792465374413,2.6074165526377837
"CS[C@H]1CCCC[NH+](Cc2cn(C)c(=O)n(C)c2=O)C1
",-0.6156,0.843476398707,4.698308581646634
"CN(C[C@H]1CC[C@@H](Cc2ccc3occc3c2)O1)C1CC[NH+](C)CC1
",2.1318,0.905390509837,4.395432615208926
"O=C(OCc1nncn1C1CC1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
",3.4787,0.7571768212000001,3.38632286359068
"C[C@@H](c1ccncc1)[NH+](C)CC(=O)NCC1(N2CCOCC2)CCCCC1
",0.8086,0.7524873343549999,4.103304503875897
"Cc1ccccc1[C@H](C)NC(=O)C[NH+]1CCN(CC(=O)N2CCCCC2)CC1
",0.38522,0.758606578405,3.5950981155820214
"COc1ccc(-c2noc([C@@H](C)[NH+]3CCCSCC3)n2)cc1
",1.828,0.937621565307,4.161696777183213
"Cc1cc(-n2c(C)cc(C(=O)CN3CCO[C@H](C(N)=O)C3)c2C)no1
",0.75936,0.8152113167649999,3.124076715122758
"Cc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2)cc1
",1.86042,0.861792415746,3.2187191625905687
"COC(=O)C[C@@H]1Oc2ccccc2N(Cc2cncnc2)C1=O
",1.3339,0.800968034119,2.873929557179906
"O=C(CNc1cnc2sccn2c1=O)Nc1nccs1
",1.2631,0.7662543173690001,2.65747574234104
"C[C@@H](CC(=O)[O-])NC(=O)c1ccc(O)cc1
",-0.3495,0.754578718971,2.7874214926004286
"CC[NH2+]C[C@H]1CCO[C@@H]1c1ccc(F)cc1F
",1.6257,0.860138814015,4.2111527422216275
"CC1(C)C(=O)NC(=O)N1CC(=O)N1CCCCC[C@@H]1/C=C/c1ccccc1
",2.8014,0.824703943037,3.1227158748626427
"NC(=O)[C@@H]1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC[NH2+]1
",0.4793,0.701170063043,3.825941204130311
"N#C/C(C(=O)NC1CC1)=C(/[O-])C1CCN(c2ccc(Cl)cn2)CC1
",1.36798,0.510635867248,2.9024435961829003
"C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2
",2.97098,0.652114607288,2.5815774169421406
"CN(Cc1n[nH]c2c1CCC2)c1nc(-c2ccncc2)nc2c1cnn2C
",2.2735,0.601762408188,2.911729272451458
"Cn1cc(Br)cc1C(=O)NNC(=O)Cc1cccc(F)c1
",1.9304,0.832661030007,2.1768627185754053
"O=C([O-])c1ccccc1/C=C1/SC(=S)N(C2CCCC2)C1=O
",2.1939,0.629032165278,2.729992836094945
"CC(C)CN1C(=O)C[C@@H]([NH3+])[C@H]1c1ccccc1C1CC1
",2.1039,0.900658394884,3.687504106122159
"Cc1ccc(C)c([C@](C)(O)[C@@H]2CCO[C@]3(CCOC3)C2)c1
",3.0966400000000003,0.8980120852660001,4.371804202160259
"CC1CCN(C(=O)C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)CC1
",2.4386,0.8265163808529999,2.0883073804194403
"Cc1nc2cc(NC(=O)C(=O)NCCCN3CCOCC3)ccc2o1
",0.91322,0.62634721937,2.277499313099719
"CC(C)Cc1ccc2c(c1)[C@@H](Cl)CC2
",4.1112,0.617846973391,2.8006499288008437
"Cc1ccc(CCNC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1
",3.24802,0.487762066951,2.329438535063071
"OCc1ccc(OCCC2OCCCO2)cc1
",1.7108,0.8546763510850001,2.179921043379018
"Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)cc2F)[nH]1
",3.78912,0.658923750658,2.364755461528756
"N#Cc1ccc(OC[C@H](O)CN2CC[NH+](C[C@@H]3CCCO3)CC2)cc1
",-0.32252,0.733179539067,4.098994048296386
"CCc1ccc([C@@H](C)C(=O)N[C@H]2CCCN(C(=O)OC)C2)cc1
",2.6995,0.924253704707,2.8053300198933666
"C[C@@H]1CCN(C(=O)c2nccn3ccnc23)C[C@H]1O
",0.5722,0.829133581858,3.4394065782645638
"C/[NH+]=C(\NCc1cc[nH+]c(N(C)C)c1)NC[C@H]1Cc2ccccc2O1
",-0.684,0.519644163943,4.420777384019078
"Cc1cc(-c2cc(C(=O)N[C@H](C)c3c(C)noc3C)c3c(C)noc3n2)c(C)o1
",4.5039,0.518964251144,3.2971233770559696
"CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cnccn1
",3.3834,0.486215282244,2.2292334728863388
"CC[NH2+][C@@H](c1cc(F)ccc1OC)[C@H]1CCO[C@@H]1C
",1.8837,0.8902752645819999,4.34621763978994
"C[C@@H](Cn1cc(Br)cn1)N[C@@H]1CCN(C2CCCCC2)C1=O
",2.5573,0.8662849675859999,3.3562231164689265
"CC[C@@H]1C[NH2+]CC[C@]12CC[NH+](C(C)C)C2
",-0.3369,0.647486672802,6.8630049689246295
"O=C([O-])[C@H]1CCCCN1S(=O)(=O)c1cc[nH]c1
",-0.6922,0.809033218339,3.4492635971134327
"CC(C)CC1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1
",2.73298,0.835938711524,3.0144086103427816
"C[NH+](CCOc1ccccc1)CC(=O)N1CCN(S(C)(=O)=O)CC1
",-1.3161,0.6953126990549999,3.409752407630388
"CC(C)n1c(S[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
",4.0049,0.27367162294,2.6266233770559677
"CC1(C)[C@@H]2CC[C@@](C(=O)Nc3ccc(Cl)cc3)(C2)[C@@H]1O
",3.4657,0.858122965168,4.092144094114723
"COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(Cl)s3)nc12
",3.28022,0.570449287699,3.59818816511744
"O=C(NC(C1CC1)C1CC1)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",3.4517,0.8465975894009999,3.144221021921481
"Cc1ccc(N2N=C(/C([O-])=N/S(C)(=O)=O)CCC2=O)cc1Cl
",0.84962,0.60912649967,3.114176290693928
"COCCN1C(N)=[NH+]C[C@@]1(C)c1ccc(F)c(Cl)c1
",0.0516,0.845320435092,3.96044994343796
"COc1cc([C@H]2C3=C(NC(=S)N2C)c2ccccc2C3=O)cc(OC)c1OC
",3.181,0.785209227861,3.1004112072979986
"C=C1C=C(CO)[C@@H](C(=O)NCc2ccccc2)C(=S)N1
",1.2819999999999998,0.738970975642,3.3239878223547517
"C[C@H]1CN(c2ccccc2C[NH2+]CCc2cn3ccccc3[nH+]2)C[C@@H](C)O1
",1.6731,0.680426304004,4.701666783854925
"CCC(C)(C)n1nnnc1[C@H](c1cccs1)[NH+]1CCc2ccccc2C1
",2.6103,0.750870254796,4.298514919075502
"CO[C@H]1CCCC[C@H]1OC(=O)c1cc(C(C)C)n(C)n1
",2.6579,0.7926914658249999,3.4261290012270558
"Cc1ccc(-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C(C)C)cc1
",2.60792,0.913212124193,2.7552831599772496
"OC[C@H](O)CSc1nnc(N2CCCC2)n1C1CC1
",0.6585,0.761024131305,2.9574571426490035
"CCOC[C@]1(O)CCC[C@@H](C)[C@@H]1C
",2.2101,0.73398641258,3.7321592984409495
"Cc1occc1-c1nnc(SCCOc2cccc(Br)c2)n1N
",3.49392,0.382384548926,2.445112500246561
"CC[NH2+][C@H](c1ccc(F)cc1)[C@H]1CCO[C@]2(CCSC2)C1
",2.7524,0.9202035874200002,5.050689781487849
"CC(C)C(=O)Nc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1
",4.0104,0.8427445771809999,2.00361810906324
"CCOc1ccc(-c2cc(N)n(S(=O)(=O)Cc3ccccc3)n2)cc1
",2.9091,0.7266121463330001,2.279615266512504
"O=C(NNc1cnccn1)Nc1cnn(Cc2ccccc2)c1
",1.87,0.6291887393710001,2.347651990168403
"Cc1c2cnn(CC(=O)N3CCN(C4CCCCC4)CC3)c(=O)c2c(C)n1Cc1ccccc1
",3.34004,0.573976309625,2.519016728215794
"CCOC[C@@H]1CCN(C(=O)c2ccon2)C1
",1.1732,0.779670303089,2.953243185063677
"CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc[n+]2Cc2ccccc2)CC1
",3.608,0.783011170319,2.4943480359677537
"C[C@H](CCO)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F
",3.868,0.7891373749510001,3.2614023330937387
"CN(C)c1ncncc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
",2.3565,0.685454719759,2.329451818725218
"CCCCNC(=O)C1CC[NH+](CC(=O)N(C)[C@H]2CCCC[C@H]2C)CC1
",1.2347,0.6855130985789999,4.18376242403024
"CCC(CC)([C@@H](NC)c1ccccc1C)[NH+](C)C
",1.95882,0.79210313227,3.991010804603581
"CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1
",4.4134,0.718284543485,1.988253492202395
"Cc1ccc(CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
",3.62322,0.87129051166,1.7575133993474612
"COc1ccc(N)c2nc(C)c(C)nc12
",1.83744,0.723020958382,2.3342152951641424
"COc1ccc2c(c1)[C@](O)(Cc1cc(C)cc(C)c1)CC2
",3.68854,0.904533221145,2.8381023627987254
"OCC1(Cc2ccccc2)CC[NH+](C[C@H]2C=NN=C2C2CCCCC2)CC1
",2.5234,0.7952281058499999,4.351278455834303
"C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C1CC1
",3.4671,0.867334307694,2.821596209277809
"C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)[C@@H]1Cc2ccccc21
",0.4143,0.7956023928720001,4.30428961516791
"Cn1cc(S(=O)(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)nc1Cl
",0.6051,0.87829470628,3.7073284691807316
"CN(Cc1ccccc1Br)S(=O)(=O)c1ccc(Br)cc1
",4.0323,0.723887432331,1.8955129981886396
"COc1ccc(NC(=O)COc2cc(OC)cc(OC)c2)cc1
",2.7299,0.846108987895,1.6743854534472042
"O=C(NCSc1nc2ccccc2s1)N1CCCc2ccccc21
",4.5083,0.531079483408,2.429429553719162
"CCNC(=O)CN(CC)C(=O)c1cnc2ccccc2n1
",1.228,0.907409829992,2.127748444421739
"COCc1nc(C)cc(N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)n1
",2.67252,0.876220253552,2.9078258790023566
"CC[C@@H](C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
",4.1047,0.59610830393,3.510932917611038
"CCN(C(=O)C[C@H](C)CC(C)C)c1ccc(Br)cn1
",4.2693,0.749808316994,2.9380597067515684
"[NH3+]C[C@@H](Cc1csc2ccccc12)c1cccc(F)c1
",3.6086,0.7394039104790001,3.13790003341955
"Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C
",4.4328400000000014,0.639906234723,3.0250132763269395
"CCc1ccc(NC(=O)C(=O)N[C@H](C)CCCO)cc1
",1.4647,0.696254543856,2.3874051600170887
"CC(C)c1ccn(-c2nc(C(F)(F)F)ccc2C(N)=O)n1
",2.5084,0.94456806781,2.646252961091511
"CN(C(=O)Cc1cccc(OCC#N)c1)[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",2.40338,0.832741598176,3.8184063396289663
"CC(C)n1c(CNC(=O)c2cccc(C[S@@](C)=O)c2)n[nH]c1=S
",2.33009,0.78314709125,3.1563021845525334
"CCC[C@]1(C(=O)OC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
",1.3398,0.626695550242,3.724714566366503
"COc1cc(Cl)c(N)c(C(C)=O)c1
",2.1334,0.58874751139,2.0486058133572413
"COc1cc(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC
",3.69202,0.7620992131209999,2.1852760591102296
"COC(=O)[C@H]1CCCCN1C1CCSCC1
",1.9095,0.697142347112,2.9867809777058163
"COCc1nc(C[NH+](C)Cc2ccccc2O)cs1
",1.21,0.845511881295,3.8345597067515684
"O=C(N/N=C/c1cccc(O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
",3.0421,0.313473486665,2.3855270029418416
"CO[C@@]1(C)C[C@@H](N(C)C(=O)c2cnc(-c3cnn(C)c3)s2)C1(C)C
",2.8192,0.846683404438,3.9839706359687215
"Cc1cccc(O[C@@H]2CC[C@H](O)C2)c1C
",2.59564,0.803427229931,2.7936570539102625
"COc1ccccc1N1CCN(C[C@H](O)c2ccccc2C(F)(F)F)CC1
",3.5696,0.8395096010100002,2.539597858668312
"CCC(CC)N1C(=O)[C@@H](C(C)(C)C)NC(=O)[C@H]1[C@H](C)CC
",2.9628,0.8395806096430001,3.850716428937553
"C[C@@H](CNC(=O)c1ccccc1)c1nc(-c2ccccc2)no1
",3.2701,0.772182337411,2.3332554730550754
"CCN1CCO[C@@H](CNc2ccc3c(c2)OCCCO3)C1
",1.9805,0.923876101485,2.7541603389942075
"CCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1
",4.3383400000000005,0.675645198631,1.9474747472631224
"Cc1cnccc1CCNC(=O)Nc1nc(C(C)C)nn1C
",2.00612,0.8889422498899999,2.6776625753456478
"CCCN[C@@]1(C#N)CC[C@@H]([NH+](CC)C[C@@H]2CCCO2)C1
",0.8846799999999999,0.739030426517,5.042825679937666
"CC1(C)CCC[C@H]1[NH2+][C@@H]1CCCCNC1=O
",0.7972,0.728837523584,4.573547135729402
"Cc1ncc([C@@H](C)NCc2ccc(F)c(Cl)c2)s1
",4.09482,0.8801937130069999,2.7512372661420432
"CC(=O)NCCNC(=O)[C@H](C)OCC(F)(F)F
",0.2061,0.6839477992149999,2.7589626597529233
"C[C@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1ccccc1OC(F)F
",0.8,0.6712794706280001,4.035478028425843
"CNc1ccc(Nc2ncnc3nc(SC)sc23)cn1
",2.9885,0.710266774869,2.7914659280174323
"O=C([O-])[C@@H]1CC2(CCN(C(=O)C3(c4ccccc4F)CC3)CC2)C[NH2+]1
",-0.4483,0.836356522361,4.519401334059316
"Cc1cscc1C(=O)Cc1ccncc1
",2.87692,0.7340929246340001,2.4458254264962243
"CCSc1cncc(NCc2csc(C(C)(C)C)n2)n1
",3.9547,0.8184528500280001,2.890121564622208
"Cc1c(NC(=O)C(=O)N[C@@H](C)CCC(C)C)cccc1C(N)=O
",1.97332,0.702402697554,2.5532546976132444
"C[C@H](N[C@H]1N=C(N)[NH+]=C2N=NC=C21)c1ccc(Cl)cc1
",0.4738,0.7706984450390001,4.621854536744168
"C[NH2+][C@@H](C)c1cc(F)ccc1Sc1nc2ccccc2o1
",3.3723,0.787885071372,3.4875805375053752
"O=C1COc2cc(I)ccc2N1CCC1CC1
",2.8167,0.785057264299,2.4488656203020938
"CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1
",3.917,0.5816880132500001,2.8109842220742016
"CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2
",4.3657,0.425022304543,3.303851192505098
"C[C@H]1CCC[C@H](NC(=O)[C@@H](C)[NH+]2CCC(C(N)=O)CC2)[C@@H]1C
",0.096,0.706999181804,4.686397209344322
"O=C(COc1ccc(F)cc1Br)Nc1cccc(NC(=O)c2ccco2)c1
",4.4510000000000005,0.576191790158,1.9724060817181408
"Cc1cc(C)n(-c2cncc(N(C)Cc3ccc(O)cc3)n2)n1
",2.62114,0.7997262082850001,2.4850436782992773
"CC[NH+]1CC[C@H](Cn2c([C@@H](C)Cl)nc3c(C)nn(C)c32)C1
",1.30272,0.874719099618,5.096001486408817
"Cc1cc(Br)c(O)c(C(=O)N2CCOc3cc(F)ccc32)c1
",3.64142,0.8165756735199999,2.3763112512598976
"CCc1nn(C)cc1C(=O)NCc1ccc(C[NH+]2CCCCCCC2)cc1
",2.2615,0.822407602203,3.3856786245599158
"O=C(CSC(=S)N1CCCCC1)c1ccc(F)cc1
",3.5124,0.613646285043,2.0862489435245166
"CCOc1ccccc1NC(=O)Nc1cc(C)ccn1
",3.43272,0.8764656808069999,1.8214307751485224
"CC1(C)CCC[C@@H]1NC(=O)C[C@@H]1CCC[C@H]([NH3+])C1
",1.8721,0.797480581755,4.291547106292171
"CCOC(=O)CCNC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
",1.2637,0.7964889655290001,3.014603038553497
"C[NH+](Cc1ccc2c(c1)OCCO2)[C@@H](C(N)=O)c1ccccc1
",0.6991,0.86875451748,3.730975496291968
"C[NH2+][C@@]1(CO)CCC[C@H]1CCOC[C@@H]1CCCO1
",0.2965,0.660790963868,4.582874230552526
"CCN(Cc1ccncc1)C(=O)c1csc2c1CCCO2
",3.1304,0.859586192987,2.792908941995851
"CC[C@H](C)N(C)[C@@H](C[NH3+])c1ccco1
",1.2929,0.7815874354350001,4.006639974818148
"C[C@@H]1CCCCC[C@H]1NC/C(Cl)=C/Cl
",3.8638,0.7099150897069999,3.5238437431146306
"C#CCN1CCN(C(=O)NCCCc2ccccc2)CC1
",1.5796,0.6643301710580001,2.0451485384649555
"C/C(=C/C(=O)NC1CCN(C(=O)c2cnccn2)CC1)c1cccc(F)c1
",2.44,0.8411870314830001,2.4147169708290295
"COc1cc2c(cc1OC)CN(C(=O)NC[C@H](C)Cn1cccn1)CC2
",2.3043,0.861708855839,2.8699874460379053
"CCN(CCC#N)C(=O)Nc1ccc(CNS(C)(=O)=O)cc1
",1.50328,0.800761433555,2.2213825879559885
"CC(C)C(=O)N1CCC(NC(=O)NCC[C@H](C)c2ccccc2)CC1
",3.1264,0.821011541137,2.5512516697333645
"Cc1c(C(=O)CSc2nc3ncccn3n2)sc2ccccc12
",3.62242,0.40855377797,2.5944846639037986
"COc1ccc(/C=C(/SCC(=O)[O-])c2nc3ccccc3s2)cc1O
",2.9917,0.7089380630169999,2.9148417020487987
"O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)Nc1cccc(F)c1
",4.3439999999999985,0.659211779938,2.4355889224806155
"COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)CCC(=O)N3)c1
",2.3754,0.8047743656649999,2.0068908200249904
"CCOc1cc(C(=O)N[C@H]2CCCCC[C@@H]2C(=O)OC)ccn1
",2.332,0.666159747667,2.9491173682661467
"CC(C)n1nnnc1COc1cccc(C(=O)N(C)Cc2ccc(F)cc2)c1
",3.2443,0.616200094143,2.2521175738739583
"Cn1cccc1[C@@H](O)CNS(=O)(=O)c1ccccc1F
",1.1761,0.881221936371,2.8395626425345717
"C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccncc2)cc1
",4.5395,0.491629553207,2.3852284333567795
"Cc1cc(C)n(CCN(C(=O)C2CCCCC2)c2nc3c(F)cc(F)cc3s2)n1
",5.00134,0.5613882206499999,2.616075990939612
"Cc1cccc(C)c1OCC(=O)/N=C1/NCCS1
",1.90124,0.911183944957,3.023381036851643
"O=C(Nc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Br)cc1
",3.4801,0.723296152867,2.128721375418589
"CCCCNC(=O)Cc1coc2cc(OC)ccc12
",2.9002,0.806646531394,1.9709002255758
"COc1cc(OC)cc([C@H]2CCCC[C@@H](O)C2)c1
",3.1124,0.826899762675,2.7455996067349773
"CC(C)N(Cc1cccs1)[C@]1(C[NH3+])CS[C@@H](C)C1
",2.4646,0.90022489627,4.599703317142216
"Cc1ccccc1N1CC[NH+](CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)CC1
",2.40172,0.64910912556,3.2164037036023982
"O=[S@@](c1ccccc1)[C@@H](Cl)C1(O)CCCCC1
",3.0543,0.8490884827740001,3.5460671652985507
"C[C@H]1CSCCN1[C@H](C[NH3+])CC(N)=O
",-1.0904,0.662463630412,4.467454549716934
"COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)c1
",1.6943,0.766988320359,2.270409911526567
"CCN(C(=O)c1cccn(Cc2ccccc2)c1=O)c1cccc(C)c1
",3.87172,0.68100522441,2.060336973871145
"CC[NH2+][C@@H]1CC[C@H](Oc2cccc(C)c2C)C1
",2.18664,0.8513768225149999,3.986908511452397
"CC[C@H](OC)C(=O)NCc1cc2c(nc1OC)CN(C1CCCC1)C2=O
",2.0298,0.807530319193,3.1920067437339155
"Cc1cc(-c2nn3c(C[NH+]4CCCCC4)nnc3s2)n[nH]1
",0.45312,0.751996926442,4.102135679985518
"CCNC(=O)Cn1cnc2sc(C)cc2c1=O
",0.90252,0.894595842718,2.292590968092602
"COc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1
",3.1762,0.470742756271,2.363185302863414
"Cc1ccc2cccc(Nc3ncnc(NNC(=O)c4ccc(Br)cc4)c3N)c2n1
",4.17842,0.314695248374,2.4127255533106418
"Cc1noc(C)c1CNC(=O)C[C@](C)(C(=O)[O-])C(C)C
",0.70994,0.842538793739,3.4212203456007373
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2cnn(C(C)C)c2)C1
",0.8922,0.859741432401,4.314217877630215
"NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
",0.175,0.756280004004,2.296603754209091
"Cc1ccc([C@@H]2CN(C(=O)[C@H]3CN(C)CCO3)CCO2)c(C)c1
",1.53394,0.8371051448319999,3.2931538179702886
"Cc1c(C[NH+]2CCC(N3C[C@H](C)O[C@@H](C)C3)CC2)oc2ccccc12
",2.39772,0.928468187802,4.318353742711558
"CC(C)(C)n1nccc1NC(=O)C(=O)NCCc1ccc(F)cc1
",2.0746,0.845422673125,2.373223713080927
"Cc1cc(NC(=O)C[NH+](C2CC2)[C@@H](C)c2ccco2)n(C)n1
",1.06852,0.850079231576,4.297898562334536
"O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1Cl
",4.4599,0.27012861031,2.535442165140859
"Cc1ccc(-n2cc(C(=O)N(C)CC3CCCCC3)nn2)cc1
",3.22802,0.857110536833,2.2168041086381702
"C[C@H](O)CN(C)C(=O)NCc1ccc(Cn2ccccc2=O)cc1
",1.4188,0.850258373812,2.6244212939679312
"COc1ccc(O)c(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c1
",3.2517,0.884952694489,2.906667402183213
"Cc1cc(CN2CCC[NH+](C3CCOCC3)CC2)c(C)o1
",1.16604,0.918501940758,4.234117183154806
"CCc1ccc([C@H](C)NC(=O)CS(=O)(=O)Cc2ccccc2Cl)cc1
",3.6946,0.7753600973370001,2.4939924341863016
"O=C(CSCC(F)(F)F)NCc1ncccc1F
",2.1324,0.844358299677,2.535662207781554
"C=C(C)[C@H]1CC=C(C)C[C@]1(Cc1ccoc1)S(=O)(=O)c1ccccc1
",4.9672,0.6808913074490001,3.9056604460082633
"CN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
",1.0515,0.607585043693,2.916422053764645
"CC(C)c1ocnc1C[NH+]1C[C@@H]2CCCC[C@H]2C1
",2.0029,0.892462476662,4.88710846507121
"N#CC1(NC(=O)CCOc2ccc(Br)cc2F)CC1
",2.52948,0.902462890216,2.346588588494932
"O=C1CSc2ccc(NC(=O)c3ccccc3F)cc2N1
",3.1222,0.8841079564390001,2.0700574665860145
"C[C@H]1CN(CC(C)(C)CS)CCO1
",1.6631,0.706270303708,3.4218729308182936
"C[NH+](C)Cc1cccc(CNC(=O)c2cccc(NC(=O)NC3CC3)c2)c1
",1.545,0.604952056572,2.6631405367368064
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2cc3ccc(C)cc3[nH]2)cc1
",3.33682,0.655629190577,2.863705720733538
"COc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1
",3.44162,0.7861748426,1.7310579547920157
"O=C(CSc1ncc(-c2ccccc2)n1C1CC1)NC(=O)Cc1ccccc1
",3.8626,0.601475679245,2.201419510474629
"COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@]1(C)C(=O)OC
",1.3848,0.674588175317,4.6177360147206
"CC(C)C[NH2+]CC/C=C/Cc1cccs1
",2.4563,0.540812150475,3.905216481952397
"CCOC(=O)/C=C/c1ccc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)cc1
",1.8084,0.568500440993,2.2021745772226367
"CCc1onc(C)c1NC(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1
",2.66252,0.8925490972490001,3.4593465157102177
"C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1C(C)(C)C
",1.0066,0.624468529366,3.4423559269381943
"CC(C)[C@@H]1C(=O)NCCN1c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
",0.9591,0.654445064396,3.3053369170331663
"Cc1ccc(OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
",2.29452,0.626494327336,1.8882831030837453
"CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)o2)C1
",2.6535,0.814118369289,2.817859483459942
"NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1Br
",2.405,0.775223972572,2.061222726669733
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccc3[nH]ccc3c1)CC2)[C@@H]1CCCO1
",2.9404,0.706121848786,3.0422205592968434
"O=C(c1cccc(Cn2cccn2)c1)N1CCO[C@H](C(F)(F)F)C1
",2.3347,0.8633659552940001,2.884044245950101
"Cc1cc(C)cc(C[C@@H](C)[NH2+][C@@H](C)CC(=O)N2CCOCC2)c1
",1.43524,0.871000912528,3.725673048739521
"Clc1ccc(Cc2nc(CCc3ccccc3)n[nH]2)cn1
",3.2291,0.7243269771590001,2.3050523052956926
"C[C@@H]1SCCN(C(=O)NCc2cn(-c3ccccc3)nn2)[C@H]1C
",2.3027,0.938810686715,3.360970601187073
"Cc1cccc(NC(=O)c2cccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)c1
",4.80742,0.336150844963,1.9737786481228063
"O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1nc2c(F)cccc2s1
",3.089,0.72289661243,2.2348160916712096
"Cc1nc2cc(C(=O)OCC(=O)N3CCCCCC3)ccc2n1-c1ccccc1
",3.89332,0.612359549017,2.0882770094333143
"CS(=O)(=O)c1ccc(-n2nnnc2CN2CC=C(C(F)(F)F)CC2)cc1
",1.7602,0.7495417581980001,2.7905237202328923
"C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C)[C@@H]2CCC)c1
",2.6389,0.788631386433,3.262217120637982
"CCCC1CCC([NH+](C)[C@H](C)CS(=O)(=O)CC)CC1
",1.6832,0.78093580222,4.411938101643145
"CCc1ccccc1N(CC(=O)N1CCN(C=O)CC1)S(C)(=O)=O
",0.3156,0.705945806913,2.462923713080928
"COCCn1ccc2cc(NC(=O)NC[C@H](O)C(C)C)ccc21
",2.4261,0.7334237006759999,2.7571488535085766
"CC(C)CCN(C)C(=O)c1nc(S(C)(=O)=O)n2ccccc12
",1.8559,0.8472412188680001,2.572322314161985
"C[C@H](NC(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1)c1ccc(Cl)s1
",2.7053,0.8541039546100001,4.380750321466793
"CCC[C@H](C)c1c([O-])[nH+]c(Nc2nc(C)c3cccc(C)c3n2)[nH]c1=O
",2.46984,0.731880686488,4.00560756038302
"COc1ccc(N2C[C@H](C(=O)Nc3oc(C)c(C(C)=O)c3C#N)CC2=O)cc1
",2.6625,0.793896243847,2.9329607654321723
"O=C(Nc1ccccc1Cl)C1CCC(Cn2nnc3ccccc3c2=O)CC1
",3.89,0.701635998637,2.146033185688305
"O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(NC(=O)c1ccco1)C2=O
",2.3598,0.297573184037,2.443628428342586
"COc1ccc([C@H](O)[C@H](C)NC(=O)c2ccc(C(=O)N(C)C)cc2)cc1
",2.2489,0.833964176626,2.6435130902564317
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NCc1ccc(C#N)cc1
",3.22188,0.854218639024,2.7408473806139635
"CC(C)(C)OC(=O)N1CCC(CNc2ccc([N+](=O)[O-])cn2)CC1
",3.0488,0.662502170432,2.3078509858082
"O=C(NC[C@H]1C[C@H]1c1ccccc1)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.86,0.796628781073,4.688368476174199
"Cc1ccc(COc2ccccc2[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1
",4.28836,0.387230313996,3.3172563342288144
"CCn1c(SCC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)nc2ccccc21
",3.86224,0.581574027732,2.1374803061366108
"O=C(NCCN1CCCCC1=O)c1cc(COc2ccc3ncccc3c2)on1
",2.5441,0.660165631727,2.3997492654126287
"O=C(CC[C@@H]1CCC[NH+](Cc2c[nH]cn2)C1)NC1CC1
",0.2634,0.715188554022,4.58172665736402
"COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NC(C)C)c1
",3.6947,0.703432459262,2.037155921352189
"Cc1ccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)Nc2ccc(C(N)=O)cc2)cc1
",2.66512,0.439603895714,2.9735005811292616
"Cn1ncnc1NC(=O)NCc1ccc(OC2CCCC2)nc1
",1.8532,0.8835036564129999,2.6100233550633867
"C[C@@H]([C@@H](C)N(C)C(=O)CCC(F)(F)F)S(C)(=O)=O
",1.6089,0.779121077067,3.5645591912680903
"Cn1cc(S(=O)(=O)N[C@H](CO)c2ccc(Cl)cc2)cc1C(N)=O
",0.7893,0.720136141867,2.7910306850842588
"COC[C@@H](O)C[NH+]1CCC(NC(=O)N2C[C@H](C)[C@H]2c2ccccc2)CC1
",0.4436,0.702641570458,4.538065776832523
"CCCS(=O)(=O)N1CCC([NH2+]C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
",0.9662,0.753666612286,5.292880730344264
"C[C@H]1CCN(C(=O)Nc2cccc3c2OCCO3)C[C@H]1O
",1.6924,0.8327345383600001,3.132645357736317
"CCOC(=O)[C@@H](N)c1ncccc1C
",0.95292,0.738122579818,2.761245195073036
"COc1ccc2nc(N3CCN(C(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)sc2c1
",3.8289,0.445225196167,2.2320309627970225
"O=C(c1ccccc1Cl)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1
",3.8895,0.45977859126,2.6614212883130985
"N#Cc1ccccc1N1CCN(C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1
",2.16026,0.7265811268790001,2.3751412957077798
"COc1ccc(Br)cc1/C=C/C(=O)NCCc1n[nH]c(=S)n1C
",2.62089,0.579069308096,2.5202991479738337
"C[C@H]1CC[NH+](CC(=O)NC[C@@H]2COc3ccccc3O2)C[C@@H]1O
",-0.7718,0.7119295122529999,4.557362576180348
"C[C@@H](NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O)[C@@H]1CCCO1
",1.9368,0.8740561303409999,3.5140756197736023
"Cc1c(C(=O)Nc2ccccc2F)cccc1[N+](=O)[O-]
",3.29462,0.677204261604,1.7095792918949329
"COC[C@@H](NS(=O)(=O)N(C)C)c1ccc(C)o1
",0.67152,0.8322597159049999,3.149588114298377
"Clc1snnc1CN1CCO[C@@H](Cn2cncn2)C1
",0.684,0.841729529611,3.338202838619699
"COCCn1ccc2ccc(NC(=O)C(=O)Nc3ccc(OC)cc3)cc21
",2.8735,0.651544508605,2.0818086791207393
"COCCN1C(N)=[NH+]C[C@@H]1C
",-2.2678,0.516324443432,4.586458791831973
"Cc1ncc([C@@H](C)NCCc2ccc(N(C)C)cc2)s1
",3.41082,0.865235051073,2.741517217959148
"Cn1cc(C[C@@](C)([NH3+])c2cc(F)cc(F)c2)cn1
",1.3981,0.890663526165,3.5859910243838016
"CC(C)(C)NC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2
",5.1805,0.6935793269859999,3.3386663142030555
"COc1cc(Cl)c(C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",2.9302200000000003,0.7901074605539999,2.0564974854910663
"C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccc(-n2cccn2)cc1
",3.3585,0.742605394415,2.5809949529131733
"N#CCOc1ccccc1[C@H]1N[C@@H](C(=O)[O-])CS1
",0.04248,0.8484404429250001,3.7864177062824886
"CCOC(=O)C[C@@H](C#N)NC(C)C
",0.82978,0.652960671475,3.0419785675345192
"Cc1ccccc1[C@H](C#N)C(=O)C(=O)Nc1cccc(Cl)c1
",3.4634,0.8598927806919999,2.6251409299976665
"CC(C)c1noc(CCC(=O)N2CCCC[C@H]2CCc2ccccc2)n1
",4.1395,0.7201107467199999,2.7052371757676337
"CC(C)c1ocnc1CS(=O)(=O)c1cc2c(cc1Cl)OCCO2
",3.1965,0.8232511818330001,2.9435479460507565
"COc1ccc(C(=O)NCCOc2ccc(C)c(C)c2)cc1
",3.1208400000000003,0.822824357297,1.5918211239361355
"Cc1c(C(=O)N2CCOC(C)(C)C2)cnn1C
",0.97952,0.7416810721860001,2.500270595218483
"N#Cc1ccc(OC[C@H](O)Cn2nnn(-c3cccs3)c2=O)cc1
",0.80208,0.721083117649,3.066457614039812
"C[C@H](O)C/N=C1/N=C(N2CCOCC2)S1
",0.1582,0.751359280517,3.484282343569429
"COc1ccc(-n2c(=S)[nH]c3ccc(C)cc32)c(C)c1
",4.31353,0.681051228824,2.1417270591277013
"CN(C)c1ccc(CNc2ncccc2F)cc1F
",3.0379,0.908337221626,2.1833339943227745
"CCc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1
",3.91352,0.527540142354,3.4323647115599574
"O=C(Nc1ccc(Cl)cc1)N1CCOc2ccccc21
",3.7709,0.8419765667550001,1.850815530139448
"CCCNC(=O)C[NH2+]Cc1ccc(F)cc1
",0.4153,0.7391955546089999,3.0107915522714084
"C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)C(C)(C)CO1
",1.456,0.849491660798,3.462438353004844
"CC1(C)CC(=O)C2=C(C1)OC(/N=C/N1CCCC1)=C(C#N)[C@H]2c1ccccc1
",4.30288,0.559338142732,3.5155536925050987
"CC(C)[C@H](NC(N)=O)C(=O)NCC1(CN2CCOCC2)CCCCC1
",1.0782,0.645719563306,2.984474087315782
"C=C(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
",4.8598,0.577360391102,2.030452513358449
"CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)C1
",2.9004,0.570783609803,3.0675069959985786
"CN(C)c1cccc(C(=O)NCCc2ccsc2)c1
",2.7866,0.903537034455,1.9678027896783623
"Cc1cccc(-c2nc3cnccn3c2NCCC(=O)N[C@H](C)c2cccs2)c1
",4.44562,0.4560837011460001,2.979760300132892
"Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(F)c2)no1
",4.63172,0.459868090436,2.919672495254842
"CC(=O)c1ccc(OC(=O)Cc2csc(NC(=O)c3ccco3)n2)cc1
",3.3391,0.398431263557,2.18440786784204
"Nc1ccccc1[C@H](O)Cc1nc2ccccc2s1
",3.1546,0.708744335196,2.558240406052267
"O=Cc1ccc(Sc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1
",3.6085,0.39056058982,2.3350985142325733
"FC(F)(F)c1cccc(-c2noc(CCc3nc4ccccc4[nH]3)n2)c1
",4.4169,0.5613609699140001,2.271583951002121
"[S-]c1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C\C=C\c1ccco1
",3.3813,0.4265698472990001,3.2992968221309926
"CC(C)C(=O)NCC[NH2+][C@@H](C)[C@@H]1CCC[NH+](C)C1
",-1.3648,0.534583621575,5.556651081174432
"CC[C@@H](CO)NC(=O)c1n[nH]c(C2CC2)n1
",0.1828,0.6820197648459999,3.210490357456502
"COc1ccc(-n2nnc(-c3nsc(NC(=O)c4cccc(F)c4)n3)c2C)cc1OC
",3.50282,0.478238313167,2.476710696609389
"COc1ccccc1C[NH+](C)Cc1nc(N)nc(Nc2ccccc2C)n1
",1.72932,0.5952885964010001,3.434130331458679
"O=C(c1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",4.3495,0.4480035007280001,1.876714881544558
"CCc1nn(C)cc1NC(=O)CCn1c(C)csc1=O
",1.54292,0.917674549411,2.6985143967900385
"CCOC(=O)c1csc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)n1
",4.1823,0.48191973715,2.1950341522904555
"Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1CC(N)=O
",1.45602,0.783132290587,2.084354883037953
"Cc1cccc(C[S@@](=O)CC(=O)N(C)Cc2ccc(F)cc2)c1
",3.04142,0.805543233594,2.6277089496624235
"Cc1nc(CCNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)nc2c1CCC2
",1.62702,0.8754310755399999,2.7930871817713534
"CCOC[C@H]1CCC[NH+](CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)C1
",2.074,0.786094951532,4.253725477456223
"N#Cc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
",3.37218,0.680675917465,1.832456352527661
"C[NH2+][C@H]([C@H]1CCO[C@]2(CCOC2)C1)[C@@H]1COCCO1
",-0.4507,0.784925539586,5.47693218528276
"Cc1ccc(NC(=O)C(=O)N[C@@H](C)C[NH+]2C[C@@H](C)C[C@@H](C)C2)c(F)c1
",1.13812,0.722439653168,4.4385207896916725
"Cc1nnc(-c2cc(C(C)(C)C)n(-c3ccc(C(=O)NCCC#N)cc3)n2)o1
",3.1717,0.67323758239,2.617825887857929
"C[C@H]1CN(Cc2ccc(C(=O)Nc3ccc(-n4ccnc4)nc3)cc2)C[C@H](C)O1
",3.1288,0.713893642852,3.0145036917924064
"CC(C)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1
",0.5288,0.633182807916,3.1585724284721053
"COc1ccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCC2)cc1
",5.29514,0.514447343482,2.413935696609391
"Cc1nsnc1Cn1nnc(C(=O)N(CCO)Cc2ccccc2)c1C
",1.42944,0.680720553105,2.6882114021455727
"CC(=O)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
",-1.2265,0.459841038229,3.587928869451984
"CCN(C(=O)c1ccc(-c2nc(C)no2)cc1)[C@@H]1CCS(=O)(=O)C1
",1.69422,0.840452325744,2.8341326602136245
"COc1ccc(C(=O)N2CC[NH+](Cc3nc(-c4ccc(C)cc4)oc3C)CC2)cc1OC
",2.51654,0.642277430096,3.0886662225311863
"Cc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1
",4.61062,0.548591936964,2.0539237839789024
"CC(=O)NCCSc1ccc(Br)cc1N
",2.2595,0.508762704316,2.222220173212923
"Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
",3.4835199999999995,0.750937666158,1.9342170549554307
"C[C@H]1CN(C(=O)c2cc(F)cc3cccnc23)C(C)(C)CO1
",3.0134,0.804329940829,3.1876329854831646
"CC[C@H](C)[C@H]([NH2+]C)[C@@H]1CSCCS1
",1.4429,0.779744910758,5.289692045693697
"COC(=O)c1ccccc1C(=O)Cn1c(=N)n(C)c2ccccc21
",2.1287700000000003,0.5922487642890001,2.265094801693806
"O=C(OCc1nc2cc(Cl)ccc2n1Cc1ccccc1)[C@H]1COCCO1
",3.1966,0.62066136744,2.782325040547059
"CCOc1ccccc1[C@@H](CC)NC(=O)N1CCC[C@H](CCO)C1
",3.3404,0.7889889697920001,2.9386043150498224
"CCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(C(C)=O)cc1
",5.2687,0.583958353337,1.9535662878004596
"CC(=O)Nc1ccc(CCNC(=O)C[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
",4.1562,0.782562000444,2.939621802912228
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc(N2CCC(C)CC2)[nH+]c1
",1.8394,0.6830134629569999,3.8644624683729374
"O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccncc1
",1.7352,0.936337415773,1.8759281886054036
"C[C@H](Sc1nnnn1C1CC1)C(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",2.3669,0.7246022041079999,3.32485761817051
"CSCCc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2C)cc1
",3.71642,0.7539260927249999,2.48476441698611
"CN(C(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1ccccc1
",3.5466,0.8007772877689999,2.3366679394733456
"CCCCC[C@H](C)NC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",0.8609,0.661496094176,3.949472396347032
"O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
",3.0951,0.653109607096,1.6772123523705655
"Clc1ncccc1-c1nc(C2CC2)no1
",2.6624,0.729192088171,2.373046177837905
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)NCCCCn1ccccc1=O
",3.3552,0.7770919746349999,3.1052594873539565
"Cc1ccc(-n2nnc(-c3noc(-c4ccco4)n3)c2C)cc1
",3.19414,0.56922446811,2.386420369988759
"O=C(c1cccc(F)c1)c1ccccc1CN1CCC2(CC1)OCCO2
",3.3956,0.7726997484739999,2.7379434915571075
"C[C@H](NC(=O)NCCCC[NH+]1CCC[C@@H](C)C1)c1ccc2c(c1)OCCO2
",1.913,0.641056206282,4.22880606817378
"FC(F)c1cc([C@H]2C[NH2+]C[C@H]2c2ccccc2)n[nH]1
",1.7917,0.878184718786,4.502104946562931
"CCn1c(-c2cc(NC(=O)[C@@H]3CCCO3)[nH]n2)cc2c(OC)cccc21
",3.1774,0.726689141188,3.2045940988445585
"CC(=O)Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O
",0.99654,0.542135088326,2.787543009655071
"CCC1(CC)[C@@H](NC(=O)/C(C#N)=C/c2cc(C#N)n(C)c2C)[C@H](C)[C@@H]1OC
",3.06808,0.609651303049,4.388968642138277
"COc1ccc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1OC
",4.1199,0.401518415822,2.197841643140354
"CC(=O)N1CCc2c(C)c(Br)c(C)c([N+](=O)[O-])c21
",2.88314,0.586699494754,2.9053335929313575
"C[NH2+][C@H]1[C@@H](Sc2ccc(Cl)c(Cl)c2)CCC1(C)C
",3.8359,0.869407377246,4.2671220926524205
"CC(C)[C@@H]1C[S@](=O)[C@H](C)C[NH2+]1
",-0.2748,0.606076710461,5.949992685032497
"Cc1cccc(NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)n1
",3.08174,0.7045830814899999,2.289958928484335
"O=C(OC[C@@H]1CCCCO1)c1ccc(Br)c(F)c1
",3.3141,0.788261528596,2.5106994923863866
"C[C@H]1CCC[C@@H]([NH+]2CCC(NC3CCN(S(=O)(=O)C4CC4)CC3)CC2)C1
",1.1586,0.7573148872650001,4.4887011228177025
"C[C@H](NC(=O)NC1CCN(c2cccc[nH+]2)CC1)c1ccccn1
",1.9249,0.906922804696,3.603740270513773
"CCCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1
",0.8441,0.8074728648630001,2.863688319144705
"O=C(NCc1[nH]cc[nH+]1)c1cc2cccc(Cl)c2o1
",2.1584,0.7719315395020001,3.486442509958083
"CC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
",3.6187,0.676906567077,2.0444461048482765
"Cc1ccc(NC(=O)[C@H]2C[C@@H]2C)c(N)c1
",2.17172,0.727621571215,2.6155740868772948
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2ccc(C#N)cc2)C1
",2.82158,0.908553677736,2.4968740395374716
"O=c1c(-c2ccc(Cl)cc2)coc2c(C[NH+]3CCCC3)c(O)ccc12
",2.9977,0.750379137212,3.454195466945873
"FC(F)(F)c1cc(N2CCOCC2)nc(-c2ccccc2)n1
",2.999,0.845772736638,2.134398082461484
"CCCN1C(=O)CCc2cc(N[C@H](C(=O)OC)c3ccc(F)cc3)ccc21
",3.8411,0.76049566578,2.7158083849841006
"O=C(CNc1c(Br)cc(Cl)cc1Br)N/N=C/c1ccc(O)cc1O
",3.8384,0.376744939774,2.598343293500509
"Cn1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)c(C(C)(C)C)n1
",4.57008,0.601510365983,2.6286668504131523
"Cc1cc(OCC(=O)[O-])ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1
",1.68752,0.538719974284,4.344434401609211
"COC(=O)c1sccc1C[NH+](C)[C@@H](C)c1ccc([S@@](C)=O)cc1
",2.048,0.8134173136939999,4.397787673054308
"Cc1noc(C)c1CN1CCN(C(=O)CS(=O)(=O)C2CCCC2)CC1
",1.29304,0.7865765114290001,2.5738683790337853
"C[C@@H](CNC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2)[NH+]1CCCCC1
",-0.5456,0.651897904718,6.5440196638661385
"CCC(=O)N[C@@H]1CCC[NH+](Cc2c[nH]nc2-c2cccnc2)C1
",0.5452,0.768866113281,4.538330166994401
"Cc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
",1.84422,0.529365107106,2.1226502865075005
"COCCCn1c(C)cc(C(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c1C
",3.92054,0.409264776801,3.055777103657549
"COc1ccc(/C=C/C(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1
",4.1080000000000005,0.581288088001,2.1541340831242017
"CN(C)C(=O)CC[NH2+][C@@H]1CCCc2cccnc21
",0.5007,0.8603711000290001,3.9165918000786943
"N#C[C@@H](C(=O)CC[C@H]1CCCO1)c1ccc(F)cn1
",2.35618,0.817498225992,3.422945039803025
"COc1ccc(NC(=O)[C@@H](Sc2nnc3ccccn23)c2ccccc2)cc1Cl
",4.8634,0.427896715965,2.6188553550779456
"C[C@](O)(CNC(=O)Oc1ccccc1)c1cccs1
",2.7442,0.898360799078,2.7705366298284915
"CC(C)CC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1
",1.6309,0.776472495873,4.71656620376009
"c1ccc(-c2cc(N3CCC[C@@H](Cn4cc[nH+]c4)C3)n3nccc3n2)cc1
",2.9285,0.557935324303,3.7522495455778935
"COc1ccccc1/C=N\NC(=O)[C@@H]1C=C(C(C)(C)C)N=N1
",2.9097,0.6796060602330001,3.496352279304098
"Cc1ccccc1CCCOC(=O)c1csc(-c2cnccn2)n1
",3.69812,0.4919538901,2.2901596171768315
"Cc1cc(C)c2cc(C(=O)N3CCN(C(=O)Cc4ccccc4F)CC3)[nH]c2c1
",3.45094,0.7253329314929999,2.235114264860812
"O=c1oc2cc(Cl)ccc2n1Cc1ccccc1
",3.2962,0.6955839905869999,1.8100589171161765
"COc1ccc([C@H]2CCCN2C(=O)Nc2ccccc2OC(C)C)c(OC)c1
",4.86,0.739014640397,2.5348677723493047
"C[C@@H]1Cc2ccccc2N1C(=O)C[NH+]1CCN(c2ccccc2)CC1
",1.3693,0.926755730271,3.582375803407908
"O=S(=O)(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc2cccnc12
",3.7821,0.498062779316,2.350330503326425
"Cc1ccc(C)c(C[S@@](=O)Cc2cn3ccccc3n2)c1
",3.40004,0.724882591593,3.0415820759669128
"COc1cccc(N2CC[NH+](CC(=O)Nc3ccc(C)c(Cl)c3)CC2)c1
",2.00062,0.845405646843,3.0644843751185467
"Cc1ccc(CNC(=O)Cn2nc3ccccn3c2=O)c(OC(C)(C)C)c1
",2.29812,0.750839849904,2.421471807991868
"COCCC1(C(=O)N2CC[C@H](C)[C@@H](O)C2)CC1
",1.0324,0.8106163749349999,3.467673603425641
"Cc1ccc(Cc2noc([C@H]3CC[C@@H](C[NH3+])O3)n2)cc1C
",1.73924,0.936515146521,3.808538434659394
"C(=N/NC1=N[C@H]2[NH+]=c3ccccc3=C2N=[NH+]1)\c1cccc(Oc2ccccc2)c1
",-0.8469,0.424935390554,4.210415207294695
"CCc1nn(C)cc1C(=O)NCCCC(=O)N1CCc2ccccc21
",2.0818,0.822373328818,2.3999851473359057
"Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H]2CCC[C@H]2O)cc1
",2.58341,0.689919903431,3.0840906332857747
"CC(C)[C@H](NC(=O)CNC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCCC1
",1.6609,0.727739406358,2.60771911372904
"COc1ccc(NC(=O)C[C@@H](O)c2ccc(Cl)cc2)cc1NC(C)=O
",3.3692,0.720748319444,2.371106815457205
"C[C@H](OC(=O)C1CCC1)[C@H](C)c1ccc2ccccc2n1
",4.0701,0.764666493848,3.059213336875822
"Cc1cc(-c2ccccc2)c2ccccc2[n+]1C
",3.63972,0.551113908394,2.137874597589548
"O=C(NCCNC(=O)C1CC1)c1ccn(-c2cccc(Cl)c2)n1
",1.7817,0.7974078600839999,2.088807228595135
"O=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1OC[C@H]1CCCO1
",4.0899,0.5571329943760001,2.5770620520973133
"COc1ccc(C(=O)NC[C@@H](O)c2ccc(C)cc2)cc1OC(F)F
",3.06842,0.794945635354,2.417290761945498
"COc1ccc(F)c(N2C[C@H]3CCC[NH+]3C[C@@H]2C(C)C)c1
",1.7262,0.920912293595,4.6023738822187354
"CC(C)(C)c1cc(=O)n2c(n1)SC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)C2
",3.3187,0.612709272345,3.3702886744855154
"O=C(NC1CC[NH+](C2CC2)CC1)c1cc(=O)[nH]c2ccccc12
",0.4676,0.787032005861,3.373004108638169
"CC(C)[C@H](C)S(=O)(=O)Cc1ccc(Cl)s1
",3.3608,0.821645602182,3.2988219885398435
"O=C(CCSc1ccccc1)N(C[C@@H]1CCCO1)c1nc2ccc(F)cc2s1
",5.1298,0.481279737626,2.8244036737433724
"Nc1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(c2ccccc2F)CC1
",2.9902,0.647670852459,2.30905979539812
"O=C(/C=C/c1cnc2ccccc2n1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
",2.7439,0.613659721363,2.2718697887063595
"CC(C)(C)c1n[nH]cc1C[NH+]1CC[C@@H]2CCCC[C@@H]21
",2.0546,0.843912871878,5.189116623824772
"Cc1cc(NC(=O)N2CCC[C@@H]2C(N)=O)ccn1
",0.8716200000000001,0.826153187975,2.602834189218965
"O=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3cccs3)cc21
",4.5603,0.637919499645,2.3774550611892327
"CCc1ccccc1NC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1
",5.3892,0.498975985667,2.912350411011859
"Nc1cccc(Br)c1CO
",1.5236,0.684297493703,2.249341161547308
"CN(C)C(=O)c1ccc(CN[C@@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)[nH]1
",3.1288,0.844161684699,3.6360916547994715
"Cc1ccc(C[NH+]2CCCC[C@H]2c2cc3[nH]c4c(c(=O)n3n2)CN(C(=O)C(C)C)CC4)cc1
",2.18182,0.64455995414,4.5428940429314
"COC(=O)C[C@H](NC(=O)C1CCC1)c1ccc(C)cc1
",2.51552,0.8388738710699999,2.2763237614156933
"O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Br)cc1Br
",4.5196,0.649184001929,3.848324930223207
"C[C@H]1SCCC[C@H]1Nc1ccc2ccccc2c1
",4.5358,0.8104374011040001,3.043885203934669
"C[NH2+][C@@]1(c2nc3c(s2)CCCC3)CCCCC1(C)C
",3.0106,0.8764171847200001,4.111687911879773
"CCN[C@@]1(C(=O)OC)CCC[C@@H]([NH+]2CCCCC[C@@H]2C)C1
",1.2977,0.7775061938169999,4.952427902837453
"C#CC(CC)(CC)NC(=O)CSc1ccc(Cl)cc1N
",3.3225,0.472643835447,2.7034157953914377
"Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)NCCc1ccccc1
",0.67352,0.836375096973,2.1059508306661403
"Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1
",2.22786,0.563312929214,3.10560514556248
"Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)NC1CCCCC1
",3.98272,0.8298203746449999,2.8973495050291938
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1
",1.34522,0.699184450476,2.904900638056608
"CO[C@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@H](O)C(=O)c2ccccc2C)O1
",2.22244,0.7441149228370001,3.891988190027021
"O=C1NC[C@@]2(CCC(=O)N(CC(=O)N3CCS(=O)(=O)CC3)CC2)Oc2ccccc21
",-0.1829,0.711867713932,3.78983528769908
"CC[C@H]1CN(C(=O)N[C@@H](C)c2cn(C)nc2C)CC[C@H]1c1ccccc1
",4.0148199999999985,0.869459673769,3.3388345775615984
"COc1ccc(NC(=O)C(=O)NCc2cc(C#N)ccc2F)cc1C
",2.2693,0.8364544737999999,2.094663945206744
"CCCC1(CCC)C[NH+]([C@H]2CCC[C@@H](C(=O)[O-])C2)C1
",0.7802,0.7855434009819999,4.9773499707694935
"COCCOc1ccc(NC(=O)Cc2c(F)cccc2F)cc1
",3.1712,0.7855996162729999,1.8354439149856687
"CC(C)(CO)CCCNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",0.8476,0.61888156314,3.0299734119993023
"CCCCn1c([O-])c(C(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)c(C#N)c1=O
",2.6914,0.6944985600300001,3.2046867777521117
"C[C@@H]([NH3+])C(=O)N1CCc2n[nH]c(-c3cccc4ccccc34)c2C1
",1.745,0.7598653634129999,3.3830288514980067
"O=C(NCc1csc(C2CC2)n1)N1C[C@H]2CCCC[C@H]2C1
",3.3521,0.913127143359,3.1992753199052966
"C[C@H]1CN(C(=O)CNC(=O)c2ccc(F)cc2F)c2ccccc21
",2.8449,0.933977039057,2.6352750253112145
"CCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(C)=O)c1ccccc1-2
",4.0029,0.339157136974,3.1198549317118482
"Cc1c(C(=O)N[C@@H](C)CNc2nc3c(c(=O)[nH]2)CCCC3)oc2ccccc12
",2.93372,0.6262348286980001,3.1563688848127907
"O=C1CCC2(CC[NH+](Cc3ccc(F)c(Cl)c3)CC2)CN1C[C@H]1CCCO1
",2.4456,0.8489458409649999,4.511880032670821
"[NH3+]Cc1cc(C(F)(F)F)cnc1Cl
",1.4957,0.709772886678,3.250419388017876
"Cc1csc(C[NH+]2CCC(CC(N)=O)CC2)n1
",0.12182,0.8228791280969999,4.067333889532864
"O=C(CN1C(=O)COc2cccnc21)N(CC1CCC1)C[C@@H]1CCCO1
",1.6147,0.778401577003,3.0659645603830183
"CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1Br)C(=O)C2
",4.0877,0.497267539589,4.995632713081148
"CC[NH2+][C@H](Cc1ccc(F)cc1Cl)[C@H]1C[NH+](C)CCN1C
",-0.1978,0.798150901697,5.242493794101126
"O=C(COc1ccc(F)c(Cl)c1)N1CCc2ccc(O)cc2C1
",3.1484,0.924253428455,2.108272790725314
"O=C1CN(C(=O)c2cc3ccccc3[nH]c2=O)CCN1
",0.1001,0.792141090625,2.1885627589541907
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCCC(=O)N(C)C)C2
",1.20144,0.917363735128,2.7570268532948483
"C[C@@H](C(=O)Nc1ccnc(C(=O)N(C)C)c1)c1ccc2ccccc2c1
",3.6788,0.7616988722820001,2.571175553006833
"C[C@H]1CN(C(=O)CNC(=O)c2cc3ccccn3n2)C[C@H](C)O1
",0.6999,0.920054100616,3.245789320928869
"C[C@H]1CCC[C@H](NC(=O)N(C)CC[C@@H]2CCCC[NH+]2C)C1
",1.6638,0.820017529293,4.670008606879173
"CC(C)C(=O)NC(NC(=O)C(C)C)c1cc(Br)ccc1F
",3.1312,0.783436795431,2.546326977075527
"NC(=O)Nc1ccc(CNC(=O)c2ccc(F)cc2)cc1
",2.2463,0.8072870143359999,1.5768522253865385
"CCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
",4.15902,0.565877288533,1.8454785967349032
"CCN(C(=O)[C@H]1CCCO1)c1ccc(C[NH3+])cc1
",0.9604,0.876345547175,3.3041764154633086
"CCCCSc1nc(-c2cccc(OC)c2)nc2c1Cc1c(CO)cnc(C)c1O2
",4.93662,0.245372854625,2.8470568592140406
"COc1ccc(C(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl
",3.75322,0.522759759138,2.237309660047277
"COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C
",0.97132,0.800869053074,2.428477203340604
"Cc1cc(C[NH2+]Cc2cccnc2N2CC[NH+](C)CC2)ccc1F
",0.12742,0.839142431227,4.096822770545202
"Cc1cc(C)cc(NC(=O)[C@]2(C)Oc3ccccc3NC2=O)c1
",3.03174,0.828608547234,2.717786834277808
"CCCn1c(SCc2nc(-c3ccccc3OC)no2)n[nH]c1=O
",2.3323,0.655651248357,2.354597352485001
"O=C(c1cccc(Br)c1)N1CCN=C1SCc1cccnc1
",3.5893,0.8022007716249999,2.3953221552636794
"Cc1ccc([C@H](C)NC(=O)Nc2ccc(Oc3cccnc3)nc2)cc1F
",4.59912,0.661321742654,2.6382516101799567
"CON(C)C(=O)C[NH2+][C@@]1(CO)C[C@H](C)CC(C)(C)C1
",0.1469,0.718869603039,4.7228186808286665
"CN(CCC(F)(F)F)c1cc[nH+]c2ccsc12
",3.104,0.8190480028020001,4.024326483640881
"C[C@H]1C[C@H]1C(=O)Nc1cc(Cl)ccc1N(C)C
",3.0005,0.887745528126,2.738163703760089
"O=C([O-])COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N=C2[O-])cc1Cl
",-0.4859,0.75238248971,3.502551931782766
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1cn(-c2ccc(F)cc2)nn1
",2.216,0.884880601739,3.5847295340283623
"OCc1ccc(Br)cc1N1CCCCCCC1
",3.7119,0.8741459667329999,1.9710986069582963
"COc1ccc(C2=[NH+]CN(c3ccc(C)cc3)C(=S)N2)cc1
",1.1830200000000002,0.845437677032,3.028338741802142
"Cc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(C)C(=O)C2CC2)cc1
",4.15796,0.723644646779,2.80840694610426
"C[NH+](C)CCNC(=O)C1CC[NH+](Cc2cccc3c2OC(C)(C)C3)CC1
",-0.5443,0.662968550552,4.3408925031622925
"C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[NH+]1CCC[C@H](c2ncc[nH]2)C1
",1.1074,0.565198323021,4.392209924060864
"COCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)CC1CCCCC1)CC2
",1.9349,0.7959551949539999,3.203561182369535
"COC(=O)c1cccc(C[NH2+][C@]2(CO)CCc3ccccc32)c1
",1.3706,0.828626467185,3.5187848019351504
"COc1ccc(N2CCN(Cn3cc[nH]c3=S)CC2)cc1F
",2.47309,0.876905398557,2.515806873670273
"COC[C@H](C)[NH2+]CCC(=O)Nc1ccc(C)cc1Cl
",1.57532,0.806257738166,3.4709111860415085
"COc1cc(C(=O)Nc2ccc3nc(C)n(Cc4ccccc4)c(=O)c3c2)cc(OC)c1OC
",4.03132,0.43254075224,2.1350512847307077
"Cc1csc([C@H]2CN(Cc3cn(C)nc3C(C)C)CCO2)n1
",2.88192,0.8617965536669999,3.2884854851780765
"Nc1cc(-c2c[nH]nc2[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)ccn1
",2.6222,0.718216939043,3.1272177901538303
"C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccccc1F
",3.2035,0.601939797643,3.35480374271156
"CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1
",2.8565,0.414896491475,2.059783197173392
"CC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)n(C)c1
",3.1334,0.864125019392,1.894309298554104
"C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N3CCCC3=O)c(Cl)c1)CS2
",2.8593,0.850418989443,3.2922768326687573
"CCOc1ccc(N2C(=O)/C(=C\c3cccc(C)c3)NC2=S)cc1
",3.65592,0.664190753621,2.1616610845330047
"CC(=O)N1CCC(CCC(=O)N(C)C2CCC2)CC1
",2.036,0.784699020466,2.183869653583688
"Cc1nnc(-c2ccc(NC(=O)NC[C@@H](O)c3ccsc3)cc2)o1
",2.96162,0.65425083497,2.7750542695582063
"CNC(=O)c1ccc(Cl)cc1NC(=O)CCc1cccc(F)c1
",3.41,0.862246374396,1.826708522973835
"CNC(=O)c1ccc(Oc2ccc3c(c2)CC[NH+](C2CCC2)CC3)nc1
",1.7695,0.8882487688840001,3.7851134834599423
"CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
",2.93672,0.836678247168,2.5843776037992985
"Cc1ccc(=O)n(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1
",0.67162,0.916493905328,2.6557780764577643
"CC(=O)NCc1ccc(C(=O)Nc2nccs2)cc1
",2.0315,0.900835485679,1.8268053537809263
"C[C@@H]([NH2+]C1CCN(C(=O)NC2CCCCC2)CC1)c1ccnc(Cl)c1
",2.8661,0.799646444658,3.677348537865232
"COC[C@@H]1CCC[NH+]1Cc1cccc2c1OC(C)(C)C2
",1.5938,0.910408181348,4.584389759416234
"C[NH2+][C@H](c1ccc2c(c1)CCCC(=O)N2)c1cscc1C
",2.61392,0.896511206048,3.8900351528899897
"O=C(/C=C/c1ccc(O)c(Cl)c1)c1cccnc1
",3.3367,0.666954723241,2.0772244757656697
"CC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",2.6784,0.908837921332,3.4194550057216424
"COc1ccc(Cl)c(NC(=O)C(=O)N2CCO[C@@H](c3ccccc3F)C2)c1
",3.0263,0.8062795282240001,2.7220956319476635
"COCC1CCN(C(=O)c2cc(-c3ccc(F)cc3)c(C)s2)CC1
",4.3612199999999985,0.787617599146,2.2130975098723717
"Cc1ccccc1NC(=O)Cc1nc(Cn2nnc(-c3ccccc3)n2)cs1
",3.33452,0.535774371624,2.2352234921298297
"COc1cccc(C(=O)Nc2cccnc2-c2ccccc2)c1F
",4.1486,0.75465727625,1.9342903290736293
"CCn1ccnc(N[C@@H]2CCCN(c3cccc(OC)c3)C2)c1=O
",2.3527,0.913753044582,2.7118676474846275
"COc1cc(Br)ccc1C(=O)NC[C@H](C)[NH+](C)C1CC1
",1.2531,0.826963193733,3.874127276285329
"Cc1ccsc1Cn1nnnc1[S-]
",0.99712,0.7048361820819999,3.5412875670566435
"CCC1(CC)NC(=O)N(C[C@H](O)COc2c(Cl)cccc2Cl)C1=O
",2.8437,0.7136190479160001,3.0031488926608567
"COc1ccc(C(=O)N2CCc3nc(NC(C)=O)sc3C2)cc1OC
",2.3172,0.905144840037,2.1799947526601593
"COC(=O)c1cncc(NCc2nccs2)n1
",1.3318,0.833976433713,2.5446486854512305
"[O-]c1cc(C[NH2+]Cc2ccccc2)nc2nc(NCc3cccs3)nn12
",1.1351,0.517901062921,3.641264454498627
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccccc2)CC1
",2.0171,0.935334044745,3.1674717817148093
"NC(=O)c1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1
",2.5657,0.476832039092,2.400422683115241
"CCOC(=O)C1(c2nc([C@H]3CC[C@H](C)C3)no2)CCCC1
",3.3481,0.7813848497239999,3.4963699731209332
"Cc1ncc(CNC(=O)[C@@H]2CC[NH2+][C@H]2C)s1
",0.03952,0.8054356610160001,4.3895132895755555
"O=S(=O)(/N=C([O-])/C=C/c1ccnc(Cl)c1)c1ccccc1F
",2.035,0.486889765791,3.0154247443242093
"O=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)N1CCN(c2ccccc2F)CC1
",3.8302,0.374770249712,2.453274472833165
"CC[NH+]1CCC[C@H]1CNC(=O)c1ccc2ccn(C(C)C)c2c1
",2.0192,0.874839076422,4.245950267674432
"Cc1nc2c(ccc3nc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)sc32)s1
",4.21152,0.34799933988000004,2.580918915356936
"COc1cccc2c1OCC[C@H]2[NH2+]Cc1ccc(F)c(CO)c1
",1.9138,0.890685514767,3.6709435431938924
"O=C(Nc1cc(Cl)ccc1F)N1CC[C@H]([NH+]2CCCC2)C1
",1.764,0.8640739353679999,3.9686628451976818
"Cc1cc(-c2c(-c3ccccc3)ncn2CCNc2ccccc2)[nH]n1
",4.36072,0.5237018416179999,2.47182009885427
"Cc1ccc(N2CCC[C@@H](NC(=O)N[C@@H](C)CS(C)(=O)=O)C2)cc1
",1.69612,0.8511527345280001,2.916731464371089
"O=C1/C(=C/c2ccccc2OCc2ccccc2Cl)SC(=S)N1Cc1ccco1
",5.9134,0.34649942492799995,2.2841226138289183
"COc1ccc(CN[C@H](c2ccccc2)c2n[nH]c(C)n2)cc1F
",3.1400200000000003,0.720501998218,2.7083258414645623
"CCc1ncc(NC(=O)NCc2ccnc(OCC(F)F)c2)cn1
",2.3996,0.809987327084,2.6171547496913767
"CCNC(=O)C[C@H]1C(=O)N(c2cccc(C)c2)C(=O)N1CCC(C)C
",2.70452,0.769106168275,2.7967452573222453
"CCc1nnc(Cl)n1CC(C)(C)S(C)(=O)=O
",1.3171,0.832802402924,3.116220145141954
"Cc1ccc(C(=O)Nc2c(C)cnn2-c2ccccc2)cc1[N+](=O)[O-]
",3.64964,0.566078833072,2.1434725548579614
"Cc1nn(C)cc1CNC(=O)c1nn(C)cc1Br
",1.15452,0.936350773243,2.536365818456593
"COc1ccc(C(=O)CCC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1
",0.9361,0.8291801842890001,4.694711588110259
"C[C@@H](CC(=O)c1ccccc1)NC(=O)c1ccccc1O
",2.7835,0.824203703631,2.250011619643576
"CCCC[C@H]([NH2+]Cc1cscc1C)c1ccc(F)cc1
",4.1905199999999985,0.7567800548929999,3.785804291412012
"CC(C)(C)c1ccccc1NC(=O)c1ncn[n-]1
",1.9836,0.8798900956929999,3.2632431182996067
"CC[NH2+]Cc1cc(=O)[nH]c([C@H]2CN(C(C)C)CCO2)n1
",-0.3651,0.8005800164650001,4.3325317783987085
"O=C(c1ccccn1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
",3.1945,0.609945553234,2.2863726641298783
"CCc1cnc(CCNC(=O)C(=O)Nc2cccc3cnccc23)s1
",2.5511,0.688499442092,2.448653159253567
"CCNc1cc[nH+]c(CN2CCC[C@H](C(N)=O)C2)c1
",0.6298,0.833183309725,3.8688853477772094
"CCc1nn(C)c(OC)c1CN(C)CCc1cccs1
",2.7271,0.782248481566,2.612407278907922
"O=C(COc1cccc(C(=O)[O-])c1)NCCc1cccs1
",0.8493,0.835217200467,2.3486190050475546
"CCNC(=O)N[C@H](C)c1c(F)cccc1Cl
",2.8592,0.83727246589,2.5256293637989966
"Cc1cc(C(=O)NC[C@H](O)COc2cccc(C(F)(F)F)c2)c(C)s1
",3.55344,0.7947081455689999,2.7156047595846893
"C=CCN(CC=C)C(=O)N[C@H]1CCCC[C@@H]1[S@](=O)CC
",2.4498,0.7337034313590001,4.027095643523862
"Cc1noc(NC(=O)C[C@H](C)CCc2ccccc2)n1
",2.97552,0.8695292339280001,2.686011578861404
"Cc1nc(C2CCN(c3nc(C(C)C)ns3)CC2)n[nH]1
",2.47202,0.940019354623,2.8831028399258507
"COc1ccc(CCn2ccc3nc4nc(C)nn4c(-c4ccccc4OC)c3c2=O)cc1
",3.67452,0.388975183223,2.562893515033748
"CCC[C@@H]1CCC[C@@](O)([C@]2(C[NH3+])CC[C@H](CC)C2)CC1
",3.5363,0.727062181298,4.5057605266698815
"Cc1cccc2[nH]c(C(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3ccc(F)cc3)cc12
",4.24152,0.642785894564,3.957916193376725
"CCn1nc(C)c(NC(=O)NC[C@H](O)C(C)(C)C)c1C
",2.04834,0.794116867458,2.9282307006303228
"COc1cc(OC)cc(-c2noc(Cn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)n2)c1
",3.4176,0.385478172025,2.5959275231309125
"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)N[C@@H]3CCCC[C@H]3CO)ccc21
",2.0565,0.7211756045669999,3.2095483064296197
"CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)s1
",3.6136,0.358044884637,2.4679254933806116
"C[C@@H]1CCCN(C(=O)CNc2cc(F)ccc2Cl)C1
",3.1495,0.911986279823,2.4361462089286365
"O[C@H](C[C@@H]1Cc2ccccc21)c1ccc(F)cn1
",2.9841,0.889578740441,3.1312271041244646
"C[C@@H](CC(=O)[O-])S(=O)(=O)C[C@H]1Cc2ccccc2S1
",0.6467,0.812193729622,4.00639908319553
"Cc1cc(C)c2nc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)sc2c1
",3.3241400000000003,0.662847095782,3.571062095905149
"O=C(Nc1cccnc1Cl)N[C@H]1CCc2cc(Cl)ccc21
",4.1974,0.782256563672,2.583122075966912
"C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccccc1
",3.2598,0.478581975185,2.5574910402560227
"CN(C)S(=O)(=O)[n+]1ccn(C)c1
",-1.0329,0.5882607512870001,3.975455705328432
"C[C@@H](NCc1[nH+]ccn1C)c1cc2ccccc2o1
",2.4362,0.7787066677969999,3.85312767877954
"O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccccc2)ccc1Cl
",3.5687,0.377149707489,2.058190850983284
"C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccccc2Cl)C1=O
",3.2154,0.507153550775,2.5548673505742605
"CS[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc(-n2ccnc2C)nc1
",1.91452,0.819182853491,3.4689415541958497
"Cc1ccccc1[C@H](C)NC(=O)CSC[C@H]1CC1(Cl)Cl
",4.09922,0.7650658958609999,3.1811913788494333
"CCCCC[C@H](O)C[NH+](C)C
",0.0721,0.542631151653,4.235658844882371
"O=C(NC[C@@](O)(c1ccccc1)C1CC1)c1ccncc1
",2.1092,0.88609012591,2.6684420759669134
"COC(=O)[C@@H]1C[C@H](C(=O)N(C)Cc2ccccn2)[C@H](c2cccc(Cl)c2)[NH+]1C
",1.5109,0.777284675492,4.302671337648629
"CN(c1ccccc1C[NH+](CC(N)=O)C(C)(C)C)C1CC[NH+](C)CC1
",-0.5314,0.673337242734,4.849531230172924
"Cc1cc(C)c2oc([C@@H]3CCCCC[C@@H]3[NH3+])nc2c1
",3.10284,0.789884702492,3.79578606544405
"Cc1nc([C@H]2CCCN2C(=O)c2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1
",3.97052,0.634105437296,2.734335988294161
"Cc1cccc(C(C)C)c1NC(=O)[C@H](C)[NH2+][C@H](C)c1ccc2c(c1)OCO2
",3.49872,0.8006934507610001,3.658837852988324
"CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccc(OC)c2)[C@@H](C#N)C(=O)N3)C1
",1.78178,0.661202315997,3.8464491723485
"CC(C)=CC(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.2389,0.7942301965809999,2.8348420210218577
"CCc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C([O-])C(=O)N2c2nnc(C)s2)cc1
",2.95024,0.422157795395,3.4967207912554437
"COc1ccc(OC)c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1
",2.0640400000000003,0.642479941384,2.0843149341675336
"NC(=O)Cn1cc(C(=O)N[C@@H](c2ccccc2F)C2CCCC2)nn1
",1.5638,0.8366512462610001,2.926170775135004
"CCSc1ccc(Cc2nnc(NC(=O)c3ccccc3F)o2)cc1
",4.1638,0.644883937143,2.22066277463818
"O=C(CN1CCO[C@H](c2ccccc2)C1)N1CCCc2ccccc21
",3.0393,0.853923257895,2.558484868426561
"COc1cc(C#N)cc(Cl)c1OC
",2.22888,0.7321858818320001,1.9586964533055315
"COC(=O)c1cccc(C(=O)N2CCCCC[C@H]2c2ccco2)c1
",3.8237,0.7791880074690001,2.4855753397923195
"Cc1ccc(C)c([C@H]2CN(c3ccc4nnc(C)n4n3)[C@H](C)CO2)c1
",3.01596,0.711666345147,3.482397675539296
"O=C(CSc1nc2ccccc2n1Cc1ccccc1)Nc1ccc(Cl)cn1
",4.8638,0.442399104552,2.0032902838746693
"COc1c(F)cc(NC(=O)N[C@@H]2CCC[C@H](C)C2)cc1F
",3.6736,0.8699619622050001,2.900344137577166
"C[NH2+][C@H](Cc1ccc(F)cc1)c1ccc(SC)cc1
",3.0246,0.821467857119,3.231380219572081
"CCOc1ccccc1[C@@H](CC(=O)N1[C@@H](C)COC[C@@H]1C)NC(C)=O
",2.2884,0.857951995606,3.388371090389942
"CN1C(=O)C[C@H](CNC(=O)CCNC(=O)CC2=c3ccccc3=[NH+]C2)N(C)C1=O
",-3.1538,0.463990683883,3.9897303856029773
"Cc1nc(C)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
",3.1170400000000003,0.485640227886,2.158244874995935
"C[C@@H](NC(=O)Cn1ccnc1)c1ccc2c(c1)CCCO2
",2.0855,0.939428720726,2.7546579145545547
"CC1=C[C@@H]([C@@H]2Nn3c(nnc3-c3ccc(Cl)cc3F)S2)N=N1
",3.4511,0.892324645821,4.298954984600794
"CC[C@@H]([NH2+]C1CCN(S(=O)(=O)N2CCOCC2)CC1)C(C)C
",0.0258,0.7660095369859999,3.9454988114604665
"COc1cc(OC)cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C45CC6CC(CC(C6)C4)C5)c32)c1
",4.1128800000000005,0.72451852287,4.543559735706975
"Cc1cc(C)c(NC(=O)CN2CCC[C@@H]2CN2CCOCC2)c(C)c1
",2.34696,0.890628865596,2.6612333970201623
"CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
",3.9007,0.768899360346,2.403669330285041
"CN(CC(=O)N[C@H](C#N)C(C)(C)C)C(=O)c1ccc(Br)o1
",2.16858,0.89881499875,3.288748929113765
"CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2)C(C)C)cc1
",3.4985,0.835147931813,1.8766957201783059
"[NH3+]Cc1cc2ccccc2n1Cc1cc(F)cc(Br)c1
",3.3331,0.748324846946,2.742634823731517
"C[NH+]1CCN(c2ccc(CNC(=O)CCc3c[nH]c4ccccc34)cn2)CC1
",1.1466,0.610533721347,3.0662915971954963
"CN(CC[C@@H]1CCC[C@]1(N)C#N)c1cccc(F)c1
",2.67318,0.902620519231,3.722245862251016
"CC(=O)Nc1ccc2c(c1)OCCOCCOc1ccc(NC(C)=O)cc1OCCO2
",2.849,0.749470295537,2.7121753138475992
"Nc1nc(NC2CC[NH+](C[C@@H]3CCOC3)CC2)cc(-n2cccn2)n1
",-0.2598,0.7153667059029999,4.283159920401614
"C[C@H](NC(=O)N1CC[C@@H](C)[C@@H](O)C1)c1ccc(F)c(Cl)c1
",2.9524,0.8733091115799999,3.1765995598417365
"CC[C@@H]([NH3+])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-2.0062,0.625262941929,5.019287189636716
"CN1CCc2cc([C@H](O)c3ccc(Cl)s3)ccc21
",3.4755,0.8899164148019999,2.855748361164668
"CSc1ccc(C[NH+](C)[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",0.115,0.7285274723999999,4.2216953653620015
"Cc1cc(C)n(CC(=O)NNC(=O)CCC(=O)c2cc(C)sc2C)n1
",1.98878,0.610173153948,2.472665037081621
"CC[C@H](C)[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])O1
",-1.3542,0.6316580271450001,5.428536929960005
"O=C(CSc1ccc(O)cc1)NC[C@H]1CC[NH+](CC(F)(F)F)C1
",1.0676,0.682722889593,4.198904298739518
"C[C@@H]1CN(C(=O)c2ccnc(OC3CCC3)c2)c2cccnc2O1
",2.8356,0.861995756282,3.148464971899343
"COc1ccccc1/[NH+]=c1\scc(-c2cccc([N+](=O)[O-])c2)n1CCCO
",1.8288,0.481951485993,3.174655032767092
"CC(=O)Nc1cc(NC(=O)C(=O)NCCc2ncc(C)s2)ccc1F
",1.84642,0.70969236288,2.34998702212982
"CC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccncc1
",4.9984,0.616647563877,3.678512171144578
"CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1
",4.78584,0.53513048685,2.0061938129579726
"Cc1cccc(C)c1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
",4.64524,0.41651674464,2.2431672607905853
"O=C1CC(=O)N(c2cccc(I)c2)C1
",1.597,0.588616560074,2.589919638946576
"O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.5418,0.573086340122,2.1137761642671697
"CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N=C2[O-])cc1
",3.81934,0.412614209573,2.7281490721539736
"COCCN(Cc1ccc(Cl)cc1)Cc1cc(=O)c2cc(C)ccc2[nH]1
",4.13852,0.653447201754,2.2801914437256148
"COc1cc(OC)cc(C(=O)N2CCN(C3=Nc4ccc(C)cc4Oc4ccc(OC)cc43)CC2)c1
",4.66282,0.509361310039,2.5410138682385064
"O=C(N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccco1
",3.8651,0.4085307897300001,2.3886039989068704
"C[C@H]1CCCCN1C(=O)CSc1ccc(O)cc1
",2.8853,0.8475235067199999,2.447886822703129
"COc1cccc(/C(C)=C/C(=O)Nc2cc(C(=O)NC3CC3)ccc2C)c1
",3.93782,0.737363414042,2.0685222695303302
"COc1ccc2nc(Nc3ncnc(Nc4ccccc4)c3[N+](=O)[O-])sc2c1
",4.4903,0.34717903343400003,2.2877049805601004
"CCC(CC)(CNc1nccc(C(F)(F)F)n1)S(C)(=O)=O
",2.5107,0.868771502527,3.1555778861664354
"CC(C)NC(=O)c1ccc(NC(=O)c2cc[nH]n2)cc1
",1.8002,0.7983632109540001,2.2468737624244035
"O=[S@@](C[C@H]1CC[NH2+]C1)c1ncc(Cl)cn1
",-0.1791,0.777658428568,5.1690197934962585
"C[NH+]1CCN(CCc2ccc(NC(=O)C[C@H](O)c3ccccc3)cc2)CC1
",1.1216,0.695453506494,3.3564710445917005
"Cc1nc2c(s1)[C@@H](N(C)C(=O)N[C@H](C)CCCO)CCC2
",2.63132,0.875448087827,3.676507002298652
"O=C(Nc1ccc(OC(=O)c2cccnc2N2CCCC2)cc1)c1cccs1
",4.2148,0.498533247048,2.103865706013508
"O=C(c1cscn1)N1CCC[C@H](Cn2cc(C(=O)N3CCOCC3)nn2)C1
",0.7594,0.777974182352,3.126968078521742
"Cc1ccc(C(=O)N[C@@H](C(=O)/N=c2\[nH]cn[nH]2)C(C)C)cc1
",0.92812,0.7938629933560001,3.355548243995144
"C=CCNC(=O)c1cc2ccccc2cc1O
",2.4612,0.7907477597920001,1.9562944664559403
"COc1ccccc1S(=O)(=O)[N-]c1cc(C(C)(C)C)[nH]n1
",3.1099,0.927832614039,3.3052954422945184
"Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCCC1=CCCCC1
",4.78992,0.67788741937,2.34858148946366
"Cc1noc(C)c1[C@H](C)NC(=O)c1c(C)oc(C)c1Br
",3.75478,0.896128765584,3.1716452814051355
"CCOCc1ccc(NC(=O)N(CC)CCC#N)cc1
",2.99058,0.8230999018440001,2.0957429931936358
"COCC(=O)N(C)CC(=O)Nc1c(C)cc(Br)cc1Cl
",2.4542200000000003,0.8736212998280001,2.196596782329028
"CC[C@@H]1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)[C@@H]1C
",2.2119,0.825472246883,4.825240906605756
"CCOc1cc(C#N)ccc1OC(=O)Cn1ccccc1=O
",1.72428,0.6247058420889999,2.209585143787253
"[NH3+]C[C@H]1CN(CCc2cccc(Cl)c2)C(=O)O1
",0.9452,0.8836193263050001,3.3125004219906837
"O=S(=O)(N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)c1cccs1
",2.9489,0.891108357118,2.8602868998372486
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)c2ccc(F)nc2)CC1
",1.1611,0.778095879543,2.8785125725904277
"Cc1c(C(=O)N[C@H]2CCCC[C@H]2OCCC(C)C)cnn1C
",2.83222,0.872904095519,3.1190234047052803
"CCc1ccc([C@H]2C[C@@H](C)CCN2C(=O)CCCn2cncn2)o1
",3.2135,0.803178901248,3.462377283769083
"CO[C@]1(C)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2)n2nnnc2C)C1(C)C
",2.22422,0.83940771361,3.897094057938693
"Cc1n[nH]cc1CN1CCN(C)C(=O)C1(C)C
",0.77072,0.838656545847,3.441462902910791
"C[C@H]1C[C@@H](C)CN(c2ncnc3c2cnn3Cc2ccccc2Cl)C1
",4.0103,0.686488979582,3.0899460504038667
"CN(C(=O)COC(c1ccccc1)c1ccccc1)C1CCOCC1
",3.43,0.7925267506620001,2.22641646273091
"CCC[NH2+]CC[C@H](C)[NH+]1CCC(C)(C)C1
",0.0532,0.599529757714,6.140261985563973
"N#CCC[C@@H](C#N)CSc1nc(-c2ccco2)nc2ccccc12
",4.42546,0.468507452728,3.2095185122720142
"CC(C)[C@@H](Cc1ccccc1)C(=O)NCc1cc(C#N)ccc1F
",3.82848,0.8504953884469999,2.557261248043705
"N#Cc1cccnc1N1CCC[NH+](C[C@H](O)COCc2ccccc2)CC1
",0.62598,0.7646452161249999,4.005142148996113
"Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1
",4.85294,0.581689032216,1.850154039720099
"CCc1[nH]nc(-c2cc(OC)c(OC)c(OC)c2)c1NC(=O)c1cccs1
",3.9787,0.618185964136,2.4297636136598832
"CC[C@@]1(C)CN(Cc2cccnc2OC)[C@@](C)(CC)C[NH2+]1
",1.8066,0.906026758039,4.3772298139697385
"Cc1nc(CNCc2ccccc2[N+](=O)[O-])sc1C
",2.95794,0.667248438959,2.257980438444692
"CNC(=O)c1cccc2c1N[C@@H](c1ccccc1Cl)[C@@H]1CC=C[C@H]21
",4.5261,0.7553869493240001,3.3498596816146886
"C[NH2+]Cc1ccc(OCc2ccccn2)c([N+](=O)[O-])c1
",1.262,0.642232753887,2.8781716658367813
"O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
",3.9001,0.5112600339500001,1.9107252371205659
"Cc1nc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)sc1C(=O)N(C)C
",2.77202,0.561057493055,2.5012986654728597
"CNS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCCc3occc32)c1C
",2.69522,0.773932126918,3.0082301312718256
"CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1
",3.768580000000001,0.494144999855,2.378466775089345
"COc1ccc(/C(C)=N/NC(=O)c2ccc(C)c(Br)c2)cc1
",3.92012,0.6408295311550001,1.8982761945133648
"O=C(C[C@@H]1NC(=S)NC1=O)c1ccc2c(c1)CCCC2
",1.5111,0.659979030165,2.9564925505213235
"N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",3.23928,0.605813035272,3.8231228854269546
"C[NH+](C)CCC/N=C/C1C(=O)CC(C)(C)CC1=O
",0.1662,0.442204669756,4.157567349068837
"CCN(C1CC[NH+]([C@@H](C)C(=O)Nc2cccc(C)c2)CC1)S(C)(=O)=O
",0.65082,0.788592726279,3.8850122256480373
"N#CCCCCNC(=O)C[C@@H]1CCCCO1
",1.75568,0.704334516853,2.6887274660001306
"CC(C)c1cc(C(=O)Nc2cccc(OCc3cccnc3)c2)on1
",4.0243,0.708428686753,2.1827223900227963
"c1coc([C@H]2CCCCC[NH+]2Cc2ccoc2)c1
",2.5728,0.899926598456,4.577401265860165
"CN(C)C(=O)Cc1ccc(-c2cccc3c2CC[NH2+]C3)cc1
",1.6038,0.925466416067,3.0230024780658784
"O=C(Nc1ccccc1OCc1cscn1)c1cnccn1
",2.7644,0.7792098006720001,2.2242783867725557
"Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1ccccc1F
",3.90571,0.700633067282,2.8757096476583417
"COC(=O)c1ccc(OCC(=O)N(C)[C@H]2CCCc3ccccc32)cc1
",3.388,0.7582541715100001,2.4838369262873865
"O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1
",2.5653,0.474433187007,3.7999950864192975
"COc1cccc(OCCNC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)c1
",2.19322,0.773692262395,2.4129939531689697
"Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C(=O)[C@H]2C)cc1
",3.27952,0.817569235598,2.6494192815995485
"CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1
",2.25902,0.668580044697,2.7600624595127456
"O=C(c1cncc(Br)c1)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1
",2.9937,0.759634326749,3.1210556657884814
"Cc1ccc(CS(=O)(=O)CC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1
",2.44072,0.764229277385,1.9992231926072532
"CCC(=O)c1ccc(Cl)cc1
",2.9327,0.615444583912,1.4313449516818435
"C[NH+](C)C[C@H](N)Cc1ccc(Br)cc1
",0.4634,0.824123563144,3.7198253570163535
"CC[C@@H](C)N1CCNc2c(C)[nH+]n(CC)c21
",1.6609200000000002,0.852426663113,4.55123231549846
"C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc(C(=O)N(C)C3CCOCC3)cc2)C1
",3.4474,0.864057399092,3.0072341363891333
"COc1cccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",1.7022,0.797690065723,3.386095391063209
"CCCOc1ccccc1C(=O)N1C[C@@H]([NH+](C)C)[C@H](c2ccc(OC)cc2)C1
",2.2367,0.799440404828,3.5002638486659343
"Cc1nc(-c2ncc(Cl)cc2Cl)ncc1[C@H](C)Cl
",4.45362,0.735872180505,3.1236622959693587
"O=C1CN(C(=O)C[NH+]2CCC[C@@H](O)C2)c2ccccc2N1
",-0.9887,0.687668436764,4.309270742351703
"Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN3C(=O)c3n[nH]c4c3CCCCC4)c2)n1
",4.28694,0.571795342015,3.907712928367911
"CC(=O)Nc1ccc(NC(=O)NCc2nc(C)sc2C)c(Cl)c1
",3.69344,0.762554400564,2.2958716411057014
"CC[C@H](C)c1ccccc1Oc1cccc(F)c1C(=O)[O-]
",3.495,0.826462454755,2.8680899274258
"C=CCNC(=O)C[NH2+]C1(C(N)=O)CCCC1
",-1.3499,0.516707016864,3.9544624613623194
"C[C@H]1CC(C(=O)NCc2csc(N(C)C)n2)C[C@@H](C)O1
",2.0289,0.928144333897,3.567974804363023
"CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(Cl)cc1
",-0.0372,0.860005254409,2.6376364586284553
"C[NH+](C)C[C@@](C)(O)C[NH2+][C@@H]1CCc2cc(Cl)ccc21
",-0.2138,0.7107770429449999,5.084266242958843
"CCc1ccc(N2CC[NH2+][C@H](C)C2)cc1
",1.0209,0.7745901414409999,3.6178086405282848
"C#CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCS(=O)(=O)C1
",2.1848,0.776219575372,3.0162556588753464
"Cc1c(F)cccc1N1CCC(=O)N2CCCC[C@@H]2C1=O
",2.25192,0.797510357993,2.763640563580994
"Cc1[nH]c2ccccc2c1C(=O)C(=O)NC[C@H](C)N1CCOCC1
",1.49592,0.650067637956,2.7819716215157104
"COc1ccccc1N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1
",4.06514,0.650385507538,2.027103105024469
"C[C@H](OC[C@@H]1CCCO1)C(=O)N(C)c1ccc(Br)cn1
",2.391,0.824218501157,3.2875207744538257
"COCC(=O)N1CCN(C(=O)NC[C@H]2CC=CCC2)CC1
",0.8429,0.794320540623,2.8224459221207585
"Cc1ccncc1NC(=O)N(C)Cc1nc([C@@H](C)OCC(C)C)no1
",3.17052,0.8148997599150001,3.1721128355240964
"CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2C
",2.93494,0.876686941486,1.96792468815832
"CO[C@@H](C[NH3+])c1cccc2ccccc12
",1.7692,0.814707835659,3.0315077460739017
"CC(C)NC(=O)NCc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
",1.8016,0.7768708145550001,2.1079463663804265
"Cc1nc2cc(C(=O)Nc3ncccc3OCCCC#N)ccc2n1-c1ccccc1
",4.6638,0.426642673844,2.3580821651408588
"C[C@H](C(=O)NCc1ccc(F)cc1)[S@@](=O)Cc1cccc(C(F)(F)F)c1
",3.7981,0.743541753385,2.9980740870061613
"O=C(CC1CCCCC1)NNC(=O)[C@@H]1COc2ccccc2O1
",1.9442,0.839954039516,2.6696054156497926
"O=C(c1cc2n(n1)CCCO2)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",0.129,0.7884403441150001,3.242988622162123
"CCSc1ccc(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)cn1
",4.5441,0.7546381783409999,3.0745926663783987
"CNc1ccc2nc(Cc3ccc(F)c(F)c3)[nH]c2n1
",2.8686,0.7659476486300001,2.496323892557429
"CC(C)=CC[NH+]1CCN(c2cc(C)[nH+]c(C(C)C)n2)C[C@H]1CCO
",0.74962,0.767794131241,5.453617478357104
"C[C@H](NC(=O)N[C@@](C)(CO)C1CCCCC1)c1ccc(C#N)cc1
",3.24978,0.762438229075,3.287722623957772
"CC[C@@H](CCO)C[NH2+][C@@H](C)c1cnccn1
",0.5096,0.7233067980969999,4.4067502126524785
"CCc1nn(C)cc1C[NH2+][C@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.216,0.849012039102,3.837915595189097
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C
",3.63254,0.851357195504,1.8567954382432321
"CCC[NH2+][C@@H](C)c1ccnc(-n2cncn2)c1
",0.6967,0.839499826178,4.073404503623337
"CC(C)[C@@H]([NH2+]C1CCOCC1)C(=O)N(C)Cc1cccs1
",1.4735,0.8732428918080001,3.9186773302042015
"Cc1ccc2c(c1)=C1S[C@@H](C(=O)N(C)c3ccccc3C)C=C1C(=O)[NH+]=2
",0.35684,0.856927364072,4.201662591995244
"Cc1cc(C)c(C=C2C[NH2+]C2)c(C)c1
",1.57226,0.6949757239990001,3.626045363020074
"CS(=O)(=O)c1ccc([C@@H](O)C[NH2+]C2COC2)cc1
",-0.9143,0.762147653574,3.74124031794738
"COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1C
",3.50832,0.437537292002,2.112256587347209
"C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1nccs1
",4.4312,0.480177229989,2.6003356722097597
"CCN(C(C)C)S(=O)(=O)c1ccc(F)cc1N
",1.8269,0.845661167315,2.2815686797426533
"C[C@@]1(C(=O)N2CCCC[C@@H]2C#N)CCCO1
",1.46018,0.681330690574,3.6719317511140184
"COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@H](C)CCC[C@H]3C)=C2)cc1
",2.3479,0.793047232083,3.4861763893708586
"CCCc1nnc(Sc2nccn(CC(C)C)c2=O)o1
",2.386,0.8144983923989999,2.744175685501327
"CC(=O)N1CCN(Cc2cc(NCc3ccccc3-n3cccn3)cc[nH+]2)CC1
",1.9626,0.7014459617129999,3.1383096274035784
"CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC1=O
",2.2437,0.817459666355,2.936840314526785
"CC(=O)c1[nH]c(C)c(C(=O)NCCSc2nc3ccccc3o2)c1C
",3.49744,0.391434869697,2.4557132141986213
"CC(=O)Nc1c(-c2cccs2)n[nH]c1C
",2.40502,0.8179157884270001,2.3663814704522683
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)c1ccccc1
",3.8733,0.464177717387,3.129386897549401
"CN1CCO[C@@H](C(=O)Nc2cccc(OCc3ccc(Cl)cc3)c2)C1
",3.1881,0.876280126559,2.517744691711385
"C=C(C)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1
",4.0329,0.8117887965199999,1.6529732162600703
"Cc1ncccc1NC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1CC1
",4.60532,0.8376030385430001,2.222371637514435
"COc1ccc([C@@H](NC(=O)NCc2scnc2C)C2CCOCC2)cc1
",3.42722,0.794637840654,2.917528252690712
"CC(=O)Nc1cccc(C(=O)/C=C/c2ccco2)c1
",3.1341,0.6650656070840001,2.003848943524517
"CC[C@@H](C)[NH+](CC)[C@@H]1CCCC(C)(C)[C@@H]1[NH3+]
",0.8789,0.726959688452,5.728584964868532
"O=C(C[C@H](O)c1ccccc1)Nc1nc(C[NH+]2CCCCC2)cs1
",1.7741,0.7522701054559999,3.8194376331511335
"CN[C@]1(C#N)CC[C@@H](Oc2ccc(OC)cc2)C1
",2.10828,0.8871643229289999,3.2449489280019463
"Cc1ccccc1Nc1ccnc2c(F)cccc12
",4.42592,0.6982880446680001,1.8588095029650769
"CC[NH+](Cc1ccc(N)cc1)[C@H]1CCO[C@]2(CCSC2)C1
",1.7283,0.838766389651,5.312214119444977
"Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NC[C@](C)(O)C(C)C
",3.42962,0.7133220080220001,3.0317186925607014
"C1=CC[C@H]([NH2+]Cc2cccc3cccnc23)CC1
",2.4069,0.8190741461,3.7920287533215298
"CCCCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2
",2.2397,0.659300249789,2.7835895110329094
"CC[C@H](C)N1C(=O)C(=CN2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S
",3.0331,0.530970840792,3.167238115582021
"Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1
",1.71782,0.64305436577,2.8913923351864472
"O=C(c1ccc(CSc2nncs2)cc1)N1CCCC1
",3.0664,0.804871672069,2.1079144916104724
"CCN(C[C@H]1CCOC1)C(=O)NC[C@@H](C)Oc1ccccc1C
",2.83032,0.834528527025,3.0789474274377455
"C[C@@H](CC(=O)[O-])NC(=O)c1cc(=O)[nH]c2ccccc12
",-0.2136,0.830590084644,2.9322714537233843
"COc1cccc(N2COc3ccc4c(C)cc(=O)oc4c3C2)c1
",3.46652,0.661404732013,2.4117598942910217
"Cn1cc(/C=C/C(=O)Oc2cccc(F)c2)c(=O)n(C)c1=O
",0.8419,0.486112665662,2.370773357186758
"CCn1c([C@@H]2CCC[NH2+]C2)nn(Cc2ncccn2)c1=O
",-0.6562,0.845036109879,4.0895678767235335
"CN1CC[C@@H](N2CCN(c3ncccc3F)CC2)C1=O
",0.5734,0.808102126474,2.852539514084077
"C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/c1nnc(C)s1
",3.22952,0.624852928198,2.9238991813625823
"O=C(NCc1ccccn1)C(=O)Nc1cccc(OCc2cccc(F)c2)c1
",3.0546,0.637896422611,1.997393869448988
"C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O
",2.8667,0.688049707211,3.2771071566502403
"O=c1oc2ccccc2cc1C1=NO[C@@H](c2ccco2)C1
",3.2517,0.66527261266,3.063181927083539
"CCC(CC)Nc1cc(C)c(N)c(C(=O)[O-])c1
",1.54122,0.7658232756100001,2.8782235049174805
"C[NH+]1CCCCC[C@@H]1C(=O)NCc1ccc(O)cc1
",0.4657,0.757526466978,3.895047603905589
"CNC(=O)c1ccccc1NC(=O)c1cccc(C(=O)OC(C)(C)C)c1
",3.2538,0.812212801798,1.865871959669512
"Cc1cc(O)c([C@H]2OC(=O)c3ccccc32)c(=O)n1Cc1ccccn1
",2.56542,0.734275183558,2.946755013605472
"c1ccc(Cc2ccc(O[C@H]3CC[NH2+]C3)cc2)cc1
",1.9919,0.8915277466439999,3.2317584921766698
"C[C@@H]1CN(Cc2cnn(-c3ccc(F)cc3)c2)C[C@H](C(N)=O)O1
",1.086,0.927732934164,3.207708137496917
"CCC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(CC(F)F)c2)cc1
",3.6366,0.8013301137819999,2.505885585055108
"Cc1ccc(NCC[NH2+][C@H]2CN(Cc3ccccc3)C(C)(C)C2)nn1
",1.81342,0.760251507165,3.779938922480616
"CCn1nc(C)c2ncnc(NCCn3cccn3)c21
",1.46322,0.7678280179279999,2.6753229571951507
"CSc1ccccc1C(=O)[C@@H]1CCC[NH+](Cc2cc(=O)c3ccccc3[nH]2)C1
",2.9278,0.513107070427,4.062903640941172
"CN(Cc1ccc(Cl)c(Cl)c1)Cc1cc(=O)n2ccccc2[nH+]1
",3.0524,0.7179155197470001,3.2321587078850764
"CCc1ccc(CNC(=O)Nc2cccc(Cn3nc(C)nc3C)c2)s1
",3.88884,0.6697529109870001,2.384082504016675
"CC[NH2+]CCC(=O)N(C)[C@@H](C)Cc1cccs1
",1.1109,0.73770036207,3.9437981306649874
"CNC(=O)Cc1ccccc1N[C@@H]1CC[C@@H]([NH3+])C1
",0.55,0.7422892031489999,3.575814991350361
"N#Cc1cc(F)ccc1CN1c2cccc3cccc(c23)S1(=O)=O
",3.55948,0.7003877846619999,2.47000678589047
"CC(=O)NNc1cccc(Cl)c1
",1.803,0.693527875963,1.9018352677015429
"CO[C@H](C)c1nc(C[NH+](C)C2(C(N)=O)CCCC2)cs1
",0.6633,0.825100151974,4.743235574653626
"Cc1ccc(NC(=O)NCc2ccccc2-n2ccnc2)cc1C
",3.81084,0.7442000676999999,2.04822812171577
"Cc1ccc(N2C[C@H](C(=O)NCC3CC[NH+](C4CCCC4)CC3)CC2=O)cc1C
",2.01004,0.801271925518,3.8207120146834015
"Cc1ccc(Sc2nsc(NC(=O)c3ccon3)n2)cc1
",3.23802,0.782515059307,2.6523999886541105
"CC(C)(C)N1C[C@H]([NH2+][C@H](Cc2ccccn2)C2CC2)CC1=O
",1.3655,0.902449925472,4.2449903656132255
"CSCC[C@H](C)N(C)C(=O)[C@H]1CN(C)CCO1
",0.917,0.7467082019760001,3.600702031519286
"CO[C@H]1CCC[C@H]1[NH2+][C@@H]1CCCS[C@H]1C
",1.4014,0.8012595565170001,5.225685861838047
"Cc1ccsc1C[NH+]1CCC(C(=O)NCCc2cccs2)CC1
",2.27182,0.825778356558,3.5018293252126402
"CS[C@@H](C)CNS(=O)(=O)CCC1CC1
",1.4574,0.73622753955,3.3248285630564034
"Cc1ccc(N[C@@H]2CCN(C)C2=O)c([N+](=O)[O-])c1
",1.54582,0.657025374652,2.7437690463618214
"CCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1
",2.1973,0.7555776254340001,3.1695713784471153
"Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)coc2c1
",3.82164,0.460201923571,2.3436507315744244
"O=C(COc1ccccc1Cl)Nc1cccc(C(=O)NC2CCCCC2)c1
",4.42,0.738656359144,1.814718861246304
"CCCn1ncc(C(=O)N2C[C@H](CO)OC[C@@H]2C)c1C1CC1
",1.3923,0.901921908342,3.5278572004177637
"CCNc1cc(COc2ccccc2F)ccc1[N+](=O)[O-]
",3.7447,0.631005316743,1.9887260193891445
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+](C)C1(C(N)=O)CCCC1
",0.74044,0.7118655623010001,3.714533648141996
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC2CCCC2)c(F)c1
",4.85604,0.754274560318,3.0336313848127907
"C[C@@H](CC(=O)NCc1ccnc(OC2CCC2)c1)c1ccccc1
",3.8229,0.816006294049,2.5695071123675706
"COc1cc(C(=O)NC[C@H]2C(=O)N=C(C)C=C2C)cc2c1OCCO2
",1.7598,0.906028212722,3.3292096917113856
"O=C(C[NH+]1CCC[C@@H]1CN1CCOCC1)N1CCC[C@@H]1c1cccs1
",0.7911,0.8532324392720001,4.414897086955068
"O=C1CC[C@H]2C[NH+](Cc3cc(F)cc(Cl)c3)CC[C@H]2N1CCCO
",1.2573,0.844665788317,4.530871977502943
"Cc1cc(C)nc(Nc2cc(C)nc(C3CN(c4ncccn4)C3)n2)n1
",2.32926,0.7687901158580001,2.6900619218960915
"Cc1cccn2nc(NCc3ccc(Br)s3)nc12
",3.47382,0.784881023805,2.5913174969978314
"C[C@@H](C[NH+]1CCCCC1)NC(=O)Nc1cnn(C(C)(C)C)c1
",1.2169,0.79237471759,4.291566402885435
"[NH3+][C@H](C(=O)[O-])c1cc(F)c(Cl)c(Cl)c1
",0.1654,0.764784121878,4.206237502765343
"C=CCCC(=O)N[C@H](C)c1c(C)noc1C
",2.4348400000000003,0.7781961683670001,3.0185524407220727
"Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnc3snnc3c2)c1
",3.3745199999999995,0.491686113858,2.7708359895991936
"Cc1cncc(C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)c1
",1.60232,0.8183242762180001,1.983633042204604
"CN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc12)[C@H]1CCS(=O)(=O)C1
",2.3204,0.58145333563,3.793668714795923
"CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc[nH]2)[C@H](C#N)C1
",1.5286799999999998,0.903612619051,3.261471415321763
"O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
",2.812,0.679148654659,2.689468434327951
"CS(=O)(=O)N1CCc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2C1
",2.7319,0.847466393219,2.403668276029208
"Cc1nn(C)cc1-c1cc(-c2cnn(-c3ccccc3F)c2)nc(N)c1C#N
",3.2362,0.584984062976,2.6991537958797998
"O=C1NC(=S)S/C1=C/NC1[NH+]=c2ccccc2=[NH+]1
",-4.0369,0.322272869958,4.653198857944577
"C[C@H]1CC[C@H](C)N(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)C1
",2.5553,0.8819464557619999,2.8680784683729392
"CN(C)c1ccc([C@@H]2Nc3c(O)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@H]32)cc1
",4.1929,0.360296467024,3.613627622872452
"O=Cc1ccc(Sc2cccc(F)c2)cc1
",3.7894,0.7262797789059999,1.9798832579570276
"CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N=C2[O-])cc1
",0.0205,0.621267397213,2.7664729460507558
"CCn1c(C[C@H](O)c2ccccc2F)nc2ccccc21
",3.4714,0.778993778739,2.4780528451976824
"CSc1ccccc1[C@@H](O)c1ccc(F)c(C)c1
",3.93772,0.8169070504729999,2.6115018815266584
"Cc1ccccc1-n1ncc2c(O)nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc21
",2.55742,0.5178333840129999,3.3227844074182453
"CCc1nn(C)cc1CNc1ccc(NC(=O)N2CCCCCC2)cc1
",4.0025,0.821835110676,2.276201181771354
"COc1ccc([C@H](C)CCNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1
",2.2513,0.797999457183,2.9761444020522188
"CCN(CC)C(=O)Nc1ccc(N2CCSCC2)cc1C
",3.42192,0.906607447635,2.2585523557646336
"COc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)ccc(C)c3s2)c([N+](=O)[O-])cc1OC
",4.66434,0.348252016697,3.0460862567857045
"C=CC[C@@]1(C#N)C(=S)NC(C)=C(C(=O)Nc2ccccc2)[C@H]1c1ccco1
",4.29258,0.5755110144650001,3.791258023028808
"Cc1cc2c(cc1C)O[C@H](C(=O)NCCC(=O)N(C)C)C2
",1.20144,0.917363735128,2.7570268532948483
"COc1ccc(/C=C2\N=C(c3ccc(OC(F)F)cc3)OC2=O)cc1
",3.6411,0.597117439347,2.1946232838472817
"Cc1cc(C(=O)NC2CCN(c3ccc(OC(F)F)cn3)CC2)c(C)o1
",3.29164,0.8655504665260001,2.4285755379357368
"CCc1cccc(NC(=O)Cn2cnc3c([nH]c4ccccc43)c2=O)c1
",3.0789,0.588638811955,2.121967951002123
"CCOCCOC(=O)c1cccc2c1-c1ccccc1C2=O
",3.0913,0.529442344488,2.0077101703735707
"CC[C@@H](C)[C@H](NC(=O)/C=C/c1ccnn1C)C(=O)[O-]
",-0.2859,0.740296446533,3.7712249794711994
"[NH3+]C[C@H]1CCC[C@@H]1N1CCCCCC1=O
",0.7996,0.7330859887160001,3.730645911564237
"C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)[NH+]2CCC([C@H](O)c3nccn3C)CC2)[C@@H]1C
",1.0778,0.728620846427,4.882102154676913
"CCCC(=O)N1CSC[C@H]1C(=O)NC[C@H](C)N(C)c1ccccc1
",2.3291,0.821865714331,3.2171857697671857
"CCOC(=O)C1=C(C)N=C2SCC(CC(=O)Nc3ccc(F)cc3)=[N+]2[C@@H]1c1ccccc1
",4.3026,0.502410539862,3.4657020068909503
"Cc1ccc2[nH+]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)CC3)[nH]c2c1
",1.55732,0.453917709005,3.926583746047247
"Cc1ccc(Sc2ncccc2C(=O)N[C@H](CO)c2ccco2)cc1C
",3.90604,0.667173052808,2.8772679034183617
"Cc1ccc(C)c(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1
",3.94894,0.798758296082,1.9020167504783136
"C[C@@H](NC(=O)/C(C#N)=C\C=C\c1ccccc1)c1ccccc1
",4.02718,0.496389028084,2.5945917949421435
"O=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1cccc(OCc2ccccc2)c1
",3.932,0.357022199491,2.0405539325102358
"CC(C)c1noc([C@H](C)S(=O)(=O)c2cccc(F)c2)n1
",2.867,0.860834847648,2.9697598919518224
"Cc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)c(C)c1
",4.00672,0.516933616478,2.6377446005121317
"Cc1ccc(N2C(=O)C[C@H](Nc3cccc(Cl)c3)C2=O)cc1C
",3.70084,0.849656597985,2.4858918823547302
"CSc1ccccc1NC(=O)CN(C)C(=O)Cn1nnc2ccccc2c1=O
",1.6105,0.6404866831589999,2.2474642145750288
"CO[C@H](C)/C(N)=N/OCc1ncc(-c2ccc(Br)cc2)o1
",2.9278,0.485640527039,3.142485413646183
"CN[C@@]1(C#N)CC[C@H](Oc2cc(C)cc(C)c2)C1
",2.71652,0.884608175323,3.4959128556037555
"CC(=O)/C(Sc1ncccn1)=C(\C)[O-]
",0.7495,0.32325179068300003,3.2926737031010447
"CCC(=O)NCC(=O)N(C)[C@@H](CC)CSC
",1.1126,0.741480477053,3.173020777036921
"Cc1c(-c2nn3c(Cc4ccccc4)nnc3s2)nnn1-c1cccc(C(F)(F)F)c1
",4.35152,0.397188251139,2.6405320527813085
"O=C1OCC[C@H]1[NH+]1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
",0.7714,0.781701961598,3.9499594617358684
"COc1ccc(CCNC(=O)Cn2ncc3ccccc3c2=O)cc1OC
",1.7726,0.693255388768,2.0068614263734865
"CCn1cc[nH+]c1C[C@@](C)([NH3+])c1ccc(F)cc1
",1.161,0.8557767596539999,4.470400650757426
"CC[C@H](NC(=O)CSc1nnnn1C)c1ccc(OC)cc1
",1.5783,0.7867812797339999,2.5434239467165387
"O=C(Nc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)s1
",4.5025,0.710088235847,1.8085762418021412
"Cc1nn(C)c(C)c1CC(=O)OCCc1cccs1
",2.4268400000000003,0.788941905373,2.289304095919292
"CC(C)[C@H](CO)[NH2+][C@@H](C)c1cc(F)cc(F)c1
",1.6061,0.817961963292,4.1805760114523975
"N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1
",3.2966800000000003,0.639534058024,3.817471294517864
"Cc1cc(C)c(C(=O)N[C@H](C)CCC[NH3+])c(C)c1
",1.75226,0.826589213457,3.1706781122958896
"CCc1ncc(CN(C)/C(=C/C#N)c2ccccc2)s1
",3.70198,0.763606244428,2.8708769289946776
"CC(C)(C)[C@]1(c2c[nH+]cc3ccccc23)CCC[NH2+]1
",2.2525,0.813060981864,4.9049109888028495
"Cc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)ccc1Br
",5.37151,0.386124106494,2.154286497506215
"CCNc1cncc(OCc2ccccc2)n1
",2.4874,0.854436165837,2.0459179664559404
"[NH3+]C1(CC(=O)Nc2cnc3ccccc3c2)CCC1
",1.7280000000000002,0.884399551522,2.7429104819860566
"O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)C1=C(N2)c2ccccc2C1=O
",3.7168,0.80443463448,3.0210764692405583
"N#Cc1ccccc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]
",2.75798,0.6682673946369999,3.0324524097853693
"CCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCC3)C1=O
",1.9489,0.456887568328,2.2683062827500637
"Cc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)Cn1cncn1)CCO2
",2.38032,0.772220211462,2.5321289204179043
"CCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
",2.0122,0.763995016559,1.8120982460106845
"CC(=O)c1cc2c(cc1OC(=O)[C@H](C)NC(=O)c1ccoc1)CCCC2
",3.0849,0.499795349436,2.9511197047455067
"O=C(NCc1cc(-c2cccs2)on1)c1ccc(Cl)cc1Cl
",4.6399,0.710512387696,2.170820060483461
"COCCN1N=C(C)Cn2c1nc1c2c(=O)n(CCOC)c(=O)n1C
",-0.6146,0.718313106013,2.931082005407412
"CC(C)[NH2+]CCOC(=O)Nc1ccc([N+](=O)[O-])cc1
",1.1151,0.464482103929,2.9554013103884227
"O=C(/C=C/c1c(Cl)cccc1Cl)N1CCC[C@H]1c1nc2ccccc2[nH]1
",5.2466,0.602870150908,2.786288868075328
"COC(=O)[C@@H]1CCCC[NH+]1Cc1nc(NCc2ccc(C)o2)c2ccccc2[nH+]1
",1.67282,0.624703424329,4.813778417067132
"COc1ccc(NC(=O)c2ccc(CSc3nnc(N)s3)cc2)cc1
",3.6735,0.624360970556,1.9494685438689512
"CCc1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1
",2.77022,0.85766139353,2.02954354386895
"COc1ccccc1[C@@H]1CCCN1C(=O)CCCn1cncn1
",2.4306,0.8213175863619999,2.659973039071149
"N#Cc1ccc(NC(=O)CN2CCSc3ccccc32)cc1
",3.10908,0.934169509362,2.1155541264175266
"Cc1ccc(CS(=O)(=O)[C@H](C)C(=O)Nc2cccc(F)c2)cc1
",3.07612,0.9021883588299998,2.383783503233852
"Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1
",2.47312,0.8645902275409999,1.8085712764805777
"COCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1
",3.5758,0.7578281999169999,2.4178697533302973
"O=C(COc1cc(Cl)ccc1Cl)NC[C@@H](O)c1ccc([N+](=O)[O-])cc1
",3.1302,0.555870899899,2.503321531176267
"CCc1nnc(NC(=O)c2nnn(-c3ccccc3OC)c2C)s1
",2.25052,0.76439110777,2.300263120732099
"Nc1cccc([C@H](O)CSc2ccncc2)c1
",2.4895,0.641872243267,2.6950566229325994
"COc1cccc(C(=O)Nc2cn[nH]c2)c1
",1.6706,0.8280641841320001,1.9088765689938167
"C[C@H](C(=O)Nc1cc(F)ccc1OC[C@@H]1CCCO1)n1cc[nH+]c1
",2.1988,0.8831279290530001,3.8557284543376436
"CC[NH+](CC)[C@](C)(CC)[C@H](N)c1cccc(C)c1
",2.08822,0.7977044090809999,4.218058317142217
"CN(C)C(=O)c1ccc(CNC(=O)N[C@@H](C(N)=O)c2ccccc2)cc1
",1.4142,0.737967538106,2.4094460219214824
"COc1ccc(N2C[C@H](C(=O)NC[C@](C)(O)c3cccs3)CC2=O)cc1
",2.1335,0.814928958956,3.115838898000685
"COc1cccc2c1OC[C@H](C(=O)NCc1ccc3c(c1)OCCCO3)C2
",2.724,0.893328706062,2.76129115544482
"CCc1nn(C)cc1C(=O)O[C@H](Cn1cncn1)c1ccc(Cl)cc1
",2.8257,0.6282085947630001,3.1396570156550467
"O=C1/C(=C/c2ccccc2)SC(=S)N1C(=O)c1ccc(Br)cc1
",4.4907,0.401750605543,2.1909790629146624
"CCC(CC)N(CCO)C(=O)c1nc(C)n[nH]1
",0.73622,0.780946427164,3.0956702607703215
"Cc1ccc2cccc(C(=O)NCCNC(=O)CC3CCCC3)c2n1
",2.96952,0.787255016973,2.137180082330488
"CN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCN(c2ccccc2)C1=O
",2.4723,0.632159332034,2.598247493909188
"COc1ccc(-n2c(-c3ccccn3)nc3ccccc3c2=O)cc1
",3.4563,0.565156992168,1.9091252087793824
"CCOc1ccccc1N1CCN(Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)CC1
",2.6612,0.622232149201,2.2765260026516625
"CSC[C@@H](C)NC(=O)Nc1ccc(C)c(F)c1
",3.00712,0.860004791515,2.5706535992482085
"Cc1noc(CCCNC(=O)N2C[C@@H](C)[C@H]2c2ccccc2)n1
",2.71322,0.8573858262809999,3.2111384333549045
"CC(C)c1cc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)on1
",3.9553,0.8314696838879999,3.203430741047213
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[C@@H](C)[C@H](O)C1
",3.14632,0.903294843236,3.0486675198933666
"COC(=O)c1cc(Br)cc([N+](=O)[O-])c1F
",2.283,0.473349956147,2.3279272016441532
"O=C(C/C=C/c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
",2.8066,0.8529815102830001,2.2195570054074114
"CC[NH2+]C[C@H](C)C(=O)NCC(C)(C)S(C)(=O)=O
",-0.8548,0.65863323106,4.385504894262597
"CC[C@H](C)[C@H](C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1)c1ccccc1
",3.7729,0.697776339375,3.2913664006350363
"Cc1c(Cn2cnc3ccc(Cl)cc3c2=O)cccc1[N+](=O)[O-]
",3.31482,0.535545948323,2.1600265518199877
"COc1ccc(-c2nc3s/c(=C\c4sccc4C)c(=O)n3n2)cc1OC
",2.7528200000000003,0.5375235486500001,2.511759011293183
"CCCCC[C@@H](NC(=O)c1cnc2ccccn2c1=O)c1ccccc1
",3.7459,0.641770369185,2.5733664065368647
"O=C(Cc1ccccc1F)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1
",1.7623,0.816525545997,3.1324824738224564
"Cc1ccc([C@@H](C)NCC(=O)N2CCc3sccc3C2)cc1C
",3.6004400000000003,0.906514857296,2.72075313975118
"Cc1cc(C(=O)N[C@H](c2noc(C)n2)c2ccccc2F)c(C)o1
",3.24636,0.7816996861650001,3.036929215896748
"O=C(C[C@H](O)c1cccc(F)c1)Nc1cc2c(cc1Cl)OCCCO2
",3.7026,0.8423520833920001,2.705993527030996
"Cc1c[nH]c(-c2c(-c3ccccc3)ncn2CCc2nc(C(C)C)no2)n1
",3.99772,0.540504386655,2.9691863168676065
"CCOC[C@H]1CC[NH+](CC(=O)N[C@@H](C)C(C)C)C1
",0.0884,0.696987523337,4.789319840986048
"CCN[C@]1(C#N)CCC[C@H](N2CCC[NH+](C)CC2)C1
",0.02128,0.777510700499,4.955375598183747
"CC(C)[C@@H](C(=O)N1CCc2ccc(O)cc2C1)n1cnc2cc(F)c(F)cc21
",3.8021,0.723401543546,3.1073218581855717
"COc1cc2c(c(Br)c1OC)CC[NH+](C)C[C@@H]2c1cccc(C)c1
",2.97742,0.8611059392479999,4.060918720398645
"COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C
",2.67042,0.380138234554,2.379185258694429
"COC[C@@H](C)[NH2+]Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
",3.4301,0.6739492330529999,3.3759764273268864
"COc1ccc(-n2cc(CNC(=O)Nc3cnccc3C)nn2)cc1
",2.3010200000000003,0.7455528789779999,2.234470466945874
"O=C(c1ccc(Cn2cccn2)o1)N1CCN(c2ccc(Cl)cn2)CC1
",2.5352,0.703444945597,2.3518784773179124
"Cc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)c(NC(=O)C2CC2)c1
",5.19462,0.6813532989059999,2.295589392332271
"Cc1nn(C)c2ncc(C(=O)NN(c3ccccc3)c3ccccc3)cc12
",3.75982,0.5484439060399999,2.348283950003701
"CC(C)(C)NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",2.1314,0.929664914661,2.5212810434907293
"C[C@@H]1CCC[C@@H](NC(=O)[C@@H](Cc2ccccc2)n2cccc2)[C@@H]1C
",4.2128,0.8430549253630001,3.3762735457796893
"CCCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Cl)ccc21
",2.9522,0.8385686025319999,2.7805005132561043
"CCOc1cc(CN2CCN(c3cncc(OC)n3)CC2)ccc1OC
",2.2147,0.7539990195309999,2.1834799510021234
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@H](C)c2ccc(C(C)C)cc2)C1
",2.8438,0.801056801256,3.2098535164672155
"CC(=O)NC[C@@H]1CCCN(C(=O)C2CCC(c3ccccc3)CC2)C1
",3.3351,0.895603047939,2.5241812301729247
"COc1ccc(OC)c([C@H](C)NC(=O)C2CCOCC2)c1
",2.3076,0.906246453518,2.4220841098652173
"C[C@H]1Cc2ccccc2N(C(=O)[C@@H]2C[C@@H]2c2cccnc2)C1
",3.4105,0.8324279269779999,3.2388653163331678
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2c(Cl)nc3ccccn23)C1
",0.7831,0.8949663939720001,4.1755653577363185
"CS(=O)(=O)c1ccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
",2.32,0.635014615877,1.869666370423584
"COc1ccnc(Nc2ccc(N(C)C)[nH+]c2)n1
",1.1089,0.8865181339720001,3.4955375979376164
"O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccccn1)c1ccc(F)cc1
",3.5689,0.509930878256,2.3056499360682987
"C[C@H](COc1ccc(F)cc1)NC(=O)NCc1cccnc1-n1cncn1
",2.0681,0.666933642137,2.774183470627202
"COc1cc(C(=O)NC2(C)Cc3ccccc3C2)ccc1OCc1cnn(C)c1
",3.295,0.688212471195,2.5124508344035235
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N[C@H](C)C(=O)Nc1ccccc1
",2.13282,0.783329074857,2.7795738790643387
"C[C@@H]1CCC[C@H]([NH+]2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)C1
",1.6376,0.660586051828,4.7668906159377284
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)COc1ccc(C)c(C)c1
",2.8782400000000004,0.861475770275,3.3598528859663968
"CCn1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c2cc(OC)c(OC)cc2c1=O
",3.1567,0.815649757647,3.0707281565226268
"CN(Cc1cc(O)ccc1[N+](=O)[O-])[C@@H]1CCN(CC(F)(F)F)C1=O
",1.8954,0.6532705953,3.251524096063223
"CCOC(=O)[C@H]1C(=O)[C@]2(C)C=C[C@H]1C2(C)C
",1.9669,0.409574660229,4.761285145699988
"CN(C)C(=O)CC[NH2+]Cc1cc(C(=O)[O-])cs1
",-1.3467,0.6759359698299999,4.195674943044572
"C[C@@H](NC(=O)Cn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1
",2.3566,0.7821320367129999,2.495955941799009
"C[C@@H]1CCC[C@@H](C)N1NC(=O)NCC(F)(F)F
",2.0258,0.794323871681,3.432056011452396
"Cc1ccc(C2=NC3(CCCC3)NC2=O)cc1
",2.1842200000000003,0.788549407591,2.8695548960880157
"N#Cc1cccc(S(=O)(=O)[N-]c2ccc(F)cc2OCC(F)F)c1
",3.73538,0.767774484891,3.335233503290718
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1NC(C)=O
",2.9431,0.8506571655509999,1.997601346066752
"C[NH+](C)[C@@H](CNC(=O)N1CCO[C@@H](c2ccccc2F)C1)c1cccc(F)c1
",1.9335,0.8244863602660001,3.8060324952092657
"C[C@H](NC(=O)C1CCN(c2nc3ccsc3c(=O)n2-c2ccc(F)cc2)CC1)c1cccnc1
",4.0751,0.4513644842970001,2.9678954663251074
"N#C[C@@H](C(=O)c1cscn1)c1nc(N)nc(Nc2ccccc2)n1
",2.14398,0.6794614090369999,3.2540850387889755
"CCCn1ccc2ccc(NC(=O)[C@H](CC)c3c(C)noc3C)cc21
",4.7884400000000005,0.6713805018469999,3.005373867535561
"COc1ccccc1N1CCN([C@H]2CCCN(C(=O)NCc3ccccc3)C2)CC1
",3.1914,0.8133956945469999,2.4885201106505552
"CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12
",4.2886,0.635645242633,3.5771990886040577
"CCCC(=O)N1CCC[C@@H](C(=O)Nc2cc(C(C)C)on2)C1
",2.7752,0.901990034267,2.8169373991023328
"CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O
",4.2905,0.583614808442,2.9173467745217554
"c1cn(-c2cc(C[NH2+][C@H]3C[C@H]4CC[C@@H]3C4)ccn2)cn1
",1.5193,0.92320687819,5.128105982226612
"C[NH+]1CCCN(Cc2ccsc2)CC1
",0.4685,0.7624492501639999,4.217056827343205
"C[C@@H](CN1CCSCC1)C(N)=[NH2+]
",-1.2124,0.455013597585,3.9602586183411823
"c1ccc([C@H](N[C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)C2CC2)cc1
",2.6218,0.852599237363,4.409286703358964
"Cc1ccc(-c2nc(CNC(=O)c3cc[nH]n3)[nH]c2-c2ccccn2)cc1
",3.10022,0.5038874967279999,2.68924085959849
"CC[C@H](NC(=O)c1ccc(CNC(C)=O)cc1)c1cccc(Cl)c1
",3.8572,0.8090357838750001,2.2735452893755093
"CCC[NH2+]C[C@@H](C)[C@@H](C)[NH+]1CCC(CC)CC1
",0.6893,0.6239438934179999,5.743252803596422
"Nc1cc(NC(=O)c2ccco2)ccc1Cl
",2.7675,0.783668348719,1.8618715522714095
"Cc1ccc(C(=O)NC2CC[NH+](CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)o1
",1.06002,0.7430572826540001,4.123825031341614
"C[C@H](CS(C)(=O)=O)NC(=O)C(=O)Nc1cc(F)ccc1F
",0.4526,0.804546652142,2.6669534046382424
"COC(=O)c1ccccc1NC(=O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1
",3.5932,0.770973110979,2.8158425043369735
"CCCCO[C@H]1C[C@@H](N(C)C(=O)Nc2ccc(=O)n(CC)c2)C1(C)C
",3.3157,0.754575429583,3.589268674838257
"Cc1ccccc1OCCn1c(C=O)nc2ccccc21
",3.23622,0.663235512939,2.0465149949592814
"COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]2C)oc1C
",1.6468200000000002,0.8329359914219999,2.9417688940652926
"O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
",-0.1472,0.483723905729,4.567625504025519
"Cc1ccc([C@H](C)NC(=O)c2c(F)cc(Br)cc2F)cc1
",4.52672,0.824655380736,2.4015912257644825
"Cc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c(C)c1
",5.1043400000000005,0.591157194316,2.4499493130997188
"Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1
",3.57364,0.454019649313,2.348632200105893
"CC(=O)Oc1ccccc1C1=NN(C(C)=O)[C@@H](c2ccco2)O1
",2.444,0.641593327305,3.1024660391594647
"O=C(C[C@H]([NH2+]Cc1ccco1)C(=O)[O-])Nc1ccc(O)cc1
",-0.8041,0.605108827567,3.733221713465918
"C[C@@H](C(=O)Nc1ccccc1C#N)[NH+](C)CC(=O)Nc1ccccc1Cl
",1.69208,0.727650023003,3.558285842152424
"COc1ccc2nc(Nc3ncnc(NCC[NH+]4CCCCC4)c3N)sc2c1
",1.9014,0.483261348617,3.5063392519797363
"Cc1n[nH]c2ncc(NC(=O)NCCCC[NH+]3CCCC[C@H]3C)cc12
",1.62532,0.60537183371,4.352147973480792
"COc1ccccc1CNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1
",1.1133,0.7890250641329999,3.285101608784592
"Cc1ccccc1[C@@H](C)NC(=O)C1CCOCC1
",2.59882,0.888841586734,2.3452596733818627
"C[C@]1(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1(Cl)Cl
",3.6406,0.467690601013,3.140729154193062
"CCc1cc(CNC(=O)Cc2cn3ccsc3n2)on1
",1.8051,0.782934618257,2.67367574234104
"CCn1c(C)nc([N+](=O)[O-])c1Sc1ccccc1
",3.27082,0.616645748816,2.480542195222684
"Cc1c([C@@H](C)[NH2+]CC(C)(C)C[C@H](C)O)cnn1-c1ccccn1
",1.99722,0.8247692520409999,4.1364790926955655
"Cc1ccc(SCCC(=O)NC2CC[NH+](CC(N)=O)CC2)cc1
",0.12602,0.635776155048,3.403226873565549
"COCCNC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
",0.9647,0.621217156072,2.4062830279251983
"Cc1cccc(OC(F)F)c1NC(=O)NC[C@@H](O)c1ccc(Cl)cc1
",4.10492,0.68946715113,2.6326185211428244
"CCc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(C)cc4)c3=O)n2)cc1
",3.00542,0.405845772067,2.4471096332147955
"COc1ccccc1OC(=O)N[C@@H](C)c1ccccc1
",3.5448,0.902856797172,2.079013198294602
"O=C(Nc1cccc(-c2nnnn2C2CC2)c1)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",-0.1069,0.725101702371,4.0335020583746495
"Cn1c(SCC(=O)NN=C2CCCCC2)nnc1-c1cccc(Cl)c1
",3.6639,0.619981354713,2.4024281592535672
"Cc1cc(C)n(-c2nnc(SCC(=O)NCc3cccs3)n2N)n1
",1.26444,0.510653071681,2.5352180981076664
"COC(=O)[C@@]1(F)CCN(Cc2ccc(OC)c(SC)c2)C1
",2.5041,0.616021089722,3.1390400600517934
"CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nnc(C2CC2)s1
",2.8701,0.832481622888,2.7462796227393453
"Cc1cc2c(N3CCO[C@H](C#N)C3)ncnc2s1
",1.7285,0.78706448412,3.421169680343226
"COc1cccc2ccc(CN3CC[C@@H](c4nc(-c5cccs5)no4)C3)nc12
",4.3444,0.48217522713,2.8805964357859146
"O=C(NCc1ccccc1Br)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21
",3.6901,0.783514750255,2.6607947142291732
"Cc1ccccc1-c1noc([C@@H](C)Sc2nc(-c3ccccn3)n[nH]2)n1
",4.07842,0.513524841533,3.0814538154437483
"COc1ccc(N2CCN(c3nc(-c4ccccc4OC)cc(=O)[nH]3)CC2)cc1
",2.7807,0.715791696388,2.2647412951476
"CCS(=O)(=O)N1CCN(C(=O)NCc2cn3c(C)cccc3[nH+]2)CC1
",0.23872,0.861071925821,3.4186499174953244
"C[C@H](O)c1nc2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1
",3.1829,0.7085709006640001,2.78402626075118
"O=C1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)NCc4ccco4)c3)ccc2N1
",2.505,0.575386643926,2.272595412716776
"O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccc(Cl)cc1F
",4.3567,0.649453662404,1.8658602586944308
"O=C(/C=C/C1CC1)OC1CCN(c2[nH+]ncc3ccccc23)CC1
",2.5271,0.639448457637,3.4201462105834244
"CC/C(=C/C(=O)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-])N(C)C
",2.3266,0.5639048358550001,3.729071255692322
"O=C(Cn1nnc2ccccc21)NCc1ccc(C[NH+]2CCCCC2)cc1
",1.3165,0.701114840397,3.1233011541457136
"Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(C(=O)[O-])n1
",0.54094,0.896476939403,3.3280203755620548
"COc1ccc([C@@H]2C[C@H](C)[NH+](Cc3cnc(-c4cccnc4)s3)C2)cc1
",3.1746,0.743060057788,4.168285428873228
"CC(C)[C@H](S[C@H](C)[C@@H](C)O)C(=O)N1CCc2ccccc2C1
",3.0984,0.8944155819249999,3.545517960563936
"COc1cc([C@@H](C)N[C@H]2CC[C@H]([NH+](C)C)C2)ccc1OC(F)F
",2.0128,0.807184890141,4.1248931675598035
"Cc1ccc(C[C@@H](C)[NH+](C)Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
",2.43874,0.7155265702500001,3.680391699142169
"Cc1nc(CNc2ccc(CC#N)cc2)sc1C
",3.43812,0.8933406082009999,2.3056045662634084
"Cc1cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c(C)n1C
",4.85324,0.431890923343,3.2120326764820764
"Cc1csc([C@@H](C)NCc2ccc([N+](=O)[O-])c(F)c2)n1
",3.34962,0.66556336907,2.8046602649121954
"COc1cccc(OCC[NH2+]Cc2ccc3c(c2)OCCO3)c1
",1.6088,0.795544854727,2.8592490489919333
"CC(=O)N1CCC([NH+]2CCC[C@H](CCc3cccc(F)c3)C2)CC1
",2.0641,0.9003027656,4.083303036277444
"C[C@H]1CN(C(=O)c2ccccc2[N+](=O)[O-])c2cc(F)ccc2C(=O)N1
",2.5126,0.668795526577,2.919374373985633
"CN1CC[NH+](CC(=O)[O-])C(C)(C)C1=O
",-3.1282,0.5306296202849999,5.190145195073034
"CN(C)C(=O)[C@H]1CCC[NH+]1CCS(=O)(=O)c1ccc(Cl)cc1
",0.2492,0.8520063665209999,4.20107970987552
"Cc1ccsc1C(=O)Nc1ccccc1C(C)C
",4.43222,0.830232023233,1.8816988106073005
"COCCOc1ccccc1C(=O)N1C[C@H](C)OCC1(C)C
",2.3513,0.784338805964,2.938660980439028
"O=C(c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
",4.8913,0.499328603615,3.764623022034857
"Cc1cc([N+](=O)[O-])c(Br)cn1
",2.06072,0.536240258909,2.50670537608503
"Cc1c(Cl)cccc1OCC(=O)NNc1ccc(C(C)(C)C)nn1
",3.25802,0.797737377745,2.49499224454946
"COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)c(N)c2)C[C@H]1C
",1.00682,0.673606998579,3.0933746983956585
"CN(C)C(=O)CCCC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1
",2.9461,0.7783026407320001,1.9227679510021216
"CC[NH2+][C@@H](C1CCC(C)CC1)[C@@H](C)OC
",1.7995,0.7470026741949999,4.356745662862286
"O=C(N/N=C/c1cccc2ccccc12)c1ccccc1O
",3.3093,0.563889408685,1.8665094148790649
"CCOC(=O)N1CCC[C@@H](C(=O)Nc2cccc3ccc(C)nc23)C1
",3.35022,0.911857207061,2.5409551738348948
"NC(=O)c1nn(CC(=O)N2CCC[C@@H]2c2cccs2)c(=O)c2ccccc12
",1.9206,0.749611678944,2.7908200417483897
"O=C(NNc1ccc([N+](=O)[O-])cc1)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",2.9916,0.4895946995130001,4.49975168210437
"Cc1ccccc1-n1nnnc1SCCCS(=O)(=O)c1ccccc1
",2.92682,0.463234471021,2.1727608515612573
"COC(=O)CN(C)C(=O)c1cccc(-n2cccn2)n1
",0.5123,0.774388642464,2.3614605756112184
"Cc1c(C[NH2+][C@H]2CCCc3nc(-c4ccccc4F)sc32)cnn1C
",3.13212,0.769372279317,3.8661581532498466
"C[C@@H](Cn1ncc2ccccc2c1=O)[NH2+][C@@H](C)c1ccc2ccccc2c1
",3.2628,0.585482883461,3.5549524328699795
"COc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)cc1OC
",2.7269,0.528901963729,2.2778678788920352
"C[C@@H](NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccccc1
",5.0833,0.623616709742,2.011527933856282
"CC(=O)Nc1c(C)cc(NC(=O)N[C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1C
",4.20804,0.7298938631119999,4.3761166040113375
"Cc1cc(NC(=O)CNc2cccc(C(=O)N(C)C)c2)n(C)n1
",1.48092,0.884374955605,2.154526586160646
"CNC(SCC(=O)NC[C@H]1CCCO1)=C1C(=O)CCCC1=O
",0.7679,0.563117528058,3.3792202246321703
"Fc1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1Cl
",1.3464,0.80481896567,4.506166655094469
"COc1cccc2cc([C@H](C)NC(=O)NCCNC(=O)C3CC3)oc12
",2.3278,0.672487830848,2.6852329884146826
"CCCc1ncc(C(=O)N(C)Cc2nnc(C3CC3)n2C)s1
",2.3737,0.820356160175,2.759393470679821
"Cc1cc(C(=O)CCC(=O)NNC(=O)[C@@H]2CCCO2)c(C)s1
",1.6542400000000002,0.642356243324,2.899978004398676
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Sc2nncs2)C1
",-0.7453,0.8158223017440001,5.155264280683165
"CCS(=O)(=O)Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
",1.4734,0.816528542263,2.0089146221718366
"COc1ccc(C(=O)/C=C/c2cnc3ccc(C#N)cn23)c(OC)c1
",3.11928,0.522582869968,2.6083307594702507
"C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1cccc(Cl)c1)C2=O
",3.3822,0.487024254809,3.629443680135705
"O=C(NCCSC(=O)c1ccc(F)cc1)c1ccc(F)cc1
",3.2682,0.8456296323720001,1.9170471785267065
"COC(=O)NCCC(=O)N1CCOC[C@H]1C1CC1
",0.3699,0.8062801472810001,2.8881840353728108
"C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc(F)c1F
",4.7974,0.802264089079,2.5391951171596627
"COC1CC[NH+](CCNCc2cnc(-c3ccsc3)s2)CC1
",1.6549,0.760576729199,3.9037337713879414
"CCOc1ccc2c(C(=O)Nc3ccc(F)c(F)c3)cc(=O)oc2c1
",3.7222,0.7111474986730001,2.0270995878249938
"CCCCc1nnc(NC(=O)CCc2c(C)n[nH]c2C)s1
",2.7919400000000003,0.8185246443909999,2.433180517433474
"CC[C@@H](OC(=O)c1ccncc1Cl)c1cccc([N+](=O)[O-])c1
",3.9513,0.456811916413,2.749311421800945
"O=C([O-])Cc1ccc(S(=O)(=O)CC(=O)NCC2CC2)cc1
",-0.7211,0.7473759296100001,2.529867102213545
"C[C@H](NC(=O)NCC1CCS(=O)(=O)CC1)c1ccc(Cl)s1
",2.5865,0.873704591218,2.99136366747885
"COc1ccc(CCNC(=O)c2cccc(I)c2)cc1
",3.2723,0.7944615543629999,1.6648162002497386
"CC[C@@](C)(NC(=O)N[C@@H](C)c1cccc(Br)c1)C(=O)[O-]
",1.7279,0.8616624917419999,3.3661716400976167
"Cc1n[nH]cc1C[NH2+]C1COC1
",-0.81968,0.648227179118,4.765990430186118
"N#C[C@@H]1COCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
",1.97258,0.628368854704,3.1286550623393765
"c1ccc(-c2csc(C[C@]3(C4CC4)CCC[NH2+]3)n2)cc1
",2.8586,0.912609279626,3.8522498962977583
"N#C/C(=C\c1ccc(O)c(I)c1)c1nc2ccccc2[nH]1
",3.93728,0.499532942858,2.5080182358167846
"Cc1cc(C)c(/N=C(\O)CN(C)C(=O)c2cc3cc(C)ccc3nc2C)c(C)c1
",5.1371,0.476994153302,2.689468621618598
"CC(=O)c1cccc(C(=O)N2CC(Oc3c(C)cccc3C)C2)c1
",3.40944,0.793849000738,2.071178258535472
"CCCCN1C(=O)c2ccccc2[C@H]1OC
",2.5875,0.7766215280869999,2.6149469308830757
"COc1c(C)cnc(CNC(=O)N2CCN(C(=O)CCC(C)C)CC2)c1C
",2.49704,0.8267957181260001,2.407316398428458
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
",4.11342,0.641099226373,2.154835852354969
"COc1ccc(CN2CC[NH+](Cc3cc4cc(-c5cccnc5)ccc4o3)CC2)cc1
",3.4041,0.5146938528530001,3.1335450079502243
"COc1cccc(NC(=O)[C@H](C)[NH+](C)CC(=O)N2CCOCC2)c1
",-0.6043,0.757848775293,3.6020881807889986
"C[C@H]([NH3+])CSC[C@H]1CN(C)CCO1
",-0.3194,0.7079482058409999,4.363307641159128
"CCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(Cl)cc3)n2)CC1
",3.2821,0.7163375876260001,2.1777781051363814
"Cc1ccc(SCCC(=O)Nc2ccc(Cl)nn2)cc1C
",3.86774,0.822109947133,2.228855875973238
"C[C@H](Cc1ccccc1)OC(=O)c1cccc(C(=O)N2CCCC2)n1
",3.1056,0.7761582709110001,2.5273793070960022
"COc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
",2.7294,0.828761597692,2.0041635539523632
"COc1ccccc1NC1CCN(C(=O)NC2CC(C)C2)CC1
",3.0796,0.886236420729,2.1334237966424734
"Cc1cccc(C(=O)N[C@H](C#N)c2ccccc2C)c1
",3.2981199999999995,0.908336345415,2.3899114487283803
"Cc1nn(-c2ccc(C(=O)[O-])cc2)c(=O)c2ccccc12
",1.05762,0.7121018239620001,2.2774934248650247
"COc1ccc(N[C@@H](C)C(=O)N[C@H]2CCOc3ccccc32)cn1
",2.5306,0.8813377026450001,2.9658261132005213
"COc1ccc(Cl)cc1N1C[C@H](C(=O)NCc2cccs2)CC1=O
",3.0794,0.875789041978,2.5512926622396925
"COc1cccc([C@H](CO)NC(=O)[C@H](C)Oc2cccc(C#N)c2)c1
",2.18398,0.80846445411,2.838897369085186
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc3ccccc23)n2ncnc2N1
",4.66732,0.505451306752,2.965407872888317
"Fc1ccccc1CO/N=C1\CCCc2c1[nH]c1ccccc21
",4.5642,0.676225009915,2.433785248086956
"Cc1ncc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2F)s1
",2.09322,0.925635761364,2.2362714667043573
"CC(C)[C@@H](NC(=O)[C@H]1C=C[C@@H]([NH3+])C1)c1cccs1
",1.7480000000000002,0.8066764009209999,4.305180029369094
"COc1ccc(C)cc1NC(=O)C[NH+]1CCCC[C@@H]1C
",1.39942,0.882602221573,3.934336433794487
"Cc1cccc(COC[C@H]2CCCC[C@@H]2C[NH3+])n1
",1.95492,0.871721883783,3.640565861520914
"C[C@@H]1C[C@@H]1N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C
",0.6165,0.66428146948,3.717838606575664
"CCc1ccc(NC(=O)Nc2ccc(C)c(F)c2)cc1
",4.34052,0.821116266496,1.5913646964903396
"Cc1ccc(NCc2nc3c(s2)CCC3)c(OC[C@H]2CCCO2)c1
",4.110119999999998,0.823989274797,2.92920413059735
"C[C@@H]([C@@H]1Cc2ccccc2O1)[NH+](C)Cc1cc(F)c([O-])c(F)c1
",1.4453,0.935271123946,4.67456682827409
"C[C@H]1CCC[C@@]2(CC1)C[NH+]=C(N)N2C[C@@H]1CCCO1
",0.2153,0.7700022052969999,4.939031163275599
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C#N)cc2)NC(=S)N1
",3.60662,0.695593728878,2.7565367250650734
"CN(Cc1nc2c(F)cccc2[nH]1)[C@@H]1CCSC1
",2.6393,0.922417481377,3.1140539998698538
"CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)NCc2ccco2)n1
",1.4335,0.5188847542930001,2.596607464623501
"CCOc1nc(Nc2ccc(OC)c(F)c2)ccc1N
",2.9538,0.870723311678,2.10367980638045
"Cc1cccc(CCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)c1
",2.46382,0.546188875434,3.0161246690305066
"C=CCOc1cccc(/C=N\NC(=O)c2c(C)nc3ccccn23)c1
",2.97142,0.423827956255,2.427782005407412
"CC(C)c1ccc(CN2CCC[C@](O)(C[NH2+]Cc3cccnc3N)C2=O)cc1
",1.4043,0.68047407928,3.5707914334982824
"O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@H]1c1nc2ccccc2s1
",4.6146,0.620200698361,2.645961674376608
"CCOC(=O)[C@@]1(CC)C(=O)O[C@@H](C(=O)NC2CCCCC2)[C@@H]1C
",1.9563,0.620486169114,3.7214492115158464
"CCNC(=O)c1ccc(-c2nc(C)cs2)cc1
",2.86822,0.8975633389319999,1.823002158763634
"COC(=O)C[C@H](c1c(O)n[nH]c1C)c1cc2ccc(OC)cc2[nH]c1=O
",1.96882,0.604345948386,3.2171210219214816
"Cc1ccnn1C[C@@H](C)CNC(=O)c1cc(C2CC2)nc2c1cnn2C
",2.41672,0.73900018936,3.1245532137023027
"C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1
",3.0766,0.443251882002,2.4443096628114382
"O=C(/N=C1/C(Cl)=C(Cl)C(=O)c2ccccc21)c1ccccc1
",4.2016,0.755446287269,2.2770315457723656
"CCC[C@@]1(c2nnc3ccncn23)CC[NH2+]C1
",0.1293,0.839486227689,4.456901652759917
"CC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(CCC(C)C)c1ccccc12
",4.2088,0.686434328242,3.520306056929849
"Cc1cccc(-c2nc(=O)c3c(C)c(C)sc3[nH]2)n1
",2.97186,0.732687471502,2.704785373132646
"O=C([O-])[C@@H]1CS[C@H](Cc2cccc(F)c2)C(=O)N1
",-0.2817,0.846570064714,3.6013402402191392
"CCN(C)c1cccc(NC(=O)NCC2(O)CC[NH+](C)CC2)c1
",0.3038,0.645297589315,3.498346022973833
"CCc1ccsc1CNC(=O)N1CCC(CC(=O)OC)CC1
",2.7952,0.842144715376,2.5187965581793126
"COC(=O)c1cccn1C1CCN(C(=O)Cc2ccc(C)s2)CC1
",3.05082,0.79054132811,2.4581398175646783
"CC(C)(C)c1c(N2CCCCC2)c(=O)c1=O
",1.5704,0.681608113225,2.444143466403789
"Cn1cc(CC[NH+]2CCC[C@@H]2CC2CCCCC2)cn1
",1.9803,0.8773503221529999,4.473214325394413
"O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
",4.2195,0.6724473556820001,1.986570574903986
"Cc1nn(C)c(C)c1CC(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
",2.8420400000000003,0.357479367993,2.9474884377598443
"C[NH+](C)[C@@H](CNC(=O)CNC(=O)C1CCCCC1)c1ccccc1
",0.6849,0.699876898607,3.2351704902939917
"Cc1c(C(=O)NCC(C2CC2)C2CC2)nnn1-c1cccc2cnccc12
",3.2899199999999995,0.7186267215440001,2.6399255622376216
"CC[C@@]1(C)Cc2ccccc2-c2nc3n(CC(=O)Nc4ccccc4C)nc(SC)n3c(=O)c21
",4.4508199999999984,0.414552701794,3.272192336419298
"O=C(C1CC[NH+](CCn2c(=O)oc3cccnc32)CC1)N1CCCC1
",-0.0932,0.8661492193860001,3.559563986440077
"O=C(NCc1cn2cc(Cl)ccc2n1)N[C@@H](CO)Cc1ccccc1
",2.3905,0.633024239118,2.757786999403693
"COc1cc(C[NH+]2[C@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)ccc1OCCO
",1.3012,0.7238853138860001,5.027739674118819
"NC(=O)c1cccc(CN[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)c1
",3.1978,0.85878596022,3.0927629123348908
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1
",1.1884,0.8073457883390001,4.0478100600888265
"O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)NCc1ccccc1
",2.0853,0.8687409745379999,2.901769940843442
"C[NH+](C)CCCN1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1
",0.7034,0.631188073562,3.793371094534552
"CC[NH2+][C@H](C)[C@@H]1CCC(C)(C)c2ccccc21
",2.8134,0.819688305979,4.136913360061235
"O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)c1cnccn1
",1.9588,0.909919389952,2.593188092671058
"CCc1cccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c1
",4.05906,0.534562162517,2.2679385124453084
"COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1[N+](=O)[O-])C2=O
",4.3721,0.452448327369,2.467183847227563
"C[C@@H](NC(=O)NCC1(CO)CC1)c1noc(-c2ccc(Cl)cc2)n1
",2.5227,0.741757221141,3.0184125683651764
"O=C(COC(=O)c1c[nH]c2ccccc12)NCC(F)(F)F
",2.0032,0.8527587058830001,2.0923796947027267
"CC(C)c1ccc(CC(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1
",3.217,0.858560309013,2.0543315037351717
"Cn1c(C(=O)Nc2cccc(F)c2)cc2c1CCN(Cc1ccccc1)C2
",3.9748,0.7350029891040001,2.192926553553999
"O=C(Cn1cnnn1)N[C@H]1CCCN(c2ccccc2F)C1=O
",0.124,0.887192607981,2.838223263473612
"C[C@@H](C(=O)N1CCCCC1)N(C)CC[C@@H]1CCCC[NH+]1C
",0.7765,0.8252298601479999,4.4177013919970936
"OC1CC23CCCCCCC2(C1)CC(O)C3
",2.6228,0.66172136786,3.3289110171543514
"O=C(CSc1ccc2c(c1)OCCO2)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.7702,0.690243580553,2.9336251454965527
"CCOc1ncccc1C(=O)Nc1cc(C(=O)N(C)C(C)C)ccc1Cl
",3.8664,0.804864135392,2.1479122630281253
"CCOc1ccc(NC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1
",3.9349,0.707826058454,1.994775335617506
"CCc1ccc(C(=O)/C(=C(/S)NC2CC2)[n+]2ccc(CC)cc2)cc1
",3.7897,0.33323117861900003,2.7751894779348856
"CC(C)CCO[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)C1CC1
",3.5226,0.757201731816,3.372341237929456
"Cc1cc2n(n1)CCC(=O)N2CC(=O)NCCCN1CCCC1=O
",0.05692000000000001,0.766329412994,2.6430063334017824
"Cc1cccc(NC(=O)c2noc(C)c2C)c1C
",3.16058,0.870031812034,2.1264348922399527
"O=C(C[C@@H]1CCOc2ccccc21)Nc1c(F)cccc1Br
",4.4831,0.8341746912019999,2.6864044500841366
"COc1cccc2cc(C(=O)Cl)[nH]c12
",2.5555,0.7712519020290001,2.384385911135926
"CCN1CCO[C@H](COc2cc(CO)ccc2OC)C1
",1.287,0.8609807823919999,2.5661986233958167
"Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C)c(C)c4)C3)n2)cc1
",4.23016,0.616348834836,2.6368901312773563
"C[C@@H](Cn1cncn1)NC(=O)[C@@H](C)Sc1nc2ccccc2s1
",2.5733,0.692350121869,3.1377139578304285
"CCCOc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1
",4.4063,0.662292780492,2.0040112692746685
"CCCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C#N)cc2)CC1
",0.24388,0.8289451350120001,3.3245303153022348
"CC(C)c1nn(C)cc1CN(C)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",0.7505,0.854650796029,4.356862254694855
"Cc1cc([C@]2(C)NC(=O)N(CC(=O)NCc3ccc(C)c(F)c3)C2=O)c(C)o1
",2.42736,0.771053873776,2.880596040683237
"CC1CCC(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1
",2.182,0.778479691635,3.540826383740505
"CCOc1cc(C)ccc1NC(=O)N1CCO[C@H](c2ccccc2F)C1
",4.13822,0.8594544347759999,2.620193475143933
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N[C@@H]1CCSc2ccc(Cl)cc21
",1.9649,0.88170814705,4.369395621440681
"Cc1nc2sccn2c1CNc1cccc(OCC(F)(F)F)c1C
",4.5658400000000015,0.6967103996680001,2.6313607029567234
"CCSc1nnc(C[NH2+]C2CCN(c3cccc(-n4cccn4)c3)CC2)o1
",2.0997,0.630420519716,3.4128501926072525
"COc1ccc(F)c(N[C@@H](C)C(=O)NC2CCCC2)c1
",2.6935,0.867811789639,2.3874883718053006
"CCCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1
",3.9411,0.619539273837,2.665217111995726
"O=C(CCCn1nnc2ccccc2c1=O)Nc1cc(Cl)cc(Cl)c1
",3.5172,0.7213325875830001,2.0906542697627764
"COc1cccc2c1OCCCN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccoc1)C2
",1.79,0.8104514090539999,3.1962232575037026
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2c[nH]c3ncccc23)CC1
",3.0839,0.575322999621,2.530680082330488
"NC(=O)COC(=O)[C@@H]1CCN(c2cc(F)cc(F)c2)C1=O
",0.3462,0.655607998122,2.8994479059264275
"c1nc2c(c(N(CC3CC[NH2+]CC3)C3CC3)n1)CCC2
",0.9075,0.900041811916,3.812143696304084
"COc1ncccc1C(=O)NCC#CCOc1ccccc1F
",2.0415,0.8621484560279999,2.3476439687780295
"O=C([O-])[C@@H](c1cccc(F)c1Cl)[NH+]1CCN(c2ccccc2)CC1
",0.6752,0.89920416817,3.9929501283030415
"O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@H]1NS(=O)(=O)c1ccccc1
",0.1265,0.657084302782,3.4628154232743285
"CC(=O)NC[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1
",1.321,0.863181845654,4.026325109856039
"O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccncc2)SC1=S
",1.644,0.594310955445,3.0886817177135515
"CN(C)C(=O)[C@H]1CCCN(C(=O)Nc2cnn(C(C)(C)C)c2)C1
",1.9702,0.910028950622,2.9895510324788006
"O=C(Cn1cnc(SCc2ccccc2)n1)NC1CCCCC1
",3.0193,0.8183192686390001,2.214606741299626
"COc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)ccc1Br
",3.9508,0.815391631715,2.3392051588937073
"Cc1cc(C(=O)N/N=C2\C(=O)N(Cc3cccc4ccccc34)c3ccccc32)[nH]n1
",3.55222,0.493148359698,2.518894472833168
"CNC(=O)[C@@H](NC(=O)CO/N=C(/N)C(F)(F)F)c1ccccc1
",0.441,0.4076003736460001,3.021482049848528
"C=CCOc1ccccc1C[NH+]1CCNC(=O)[C@H]1CCC
",0.9348,0.7444570950370001,4.320234588505548
"CCS(=O)(=O)CCN(C)C(=O)CCc1cccc(F)c1
",1.6514,0.7757422243909999,2.1963440005196433
"CS(=O)(=O)c1ccccc1NC(=O)NCc1cccc(C#N)c1
",2.28348,0.9002876535500001,1.9937428979738328
"C[C@@H](NC(=O)CCOC[C@H]1CCCO1)c1ccc2c(c1)CCC(=O)N2
",2.3342,0.744023407061,3.1209883580961755
"Cc1nsc(N2CCN(C(=O)[C@@H]3CCCS3)CC2)n1
",1.3907200000000002,0.834388103434,3.249236489968351
"CCOc1ccc(NC(=O)C(=O)c2cccn2Cc2ccc(F)cc2)cc1
",3.8956,0.492939896172,2.0587359518480124
"CSCc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])o1
",-0.6242,0.7372484689509999,4.41329480086913
"COc1c(Cl)ccc2sc(N3CC[NH+](CCNC(=O)c4ccc(C)cc4C)CC3)nc12
",2.71004,0.591991891123,3.4044061511548454
"C[C@@]12C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
",2.8368,0.6069360911689999,4.123852947441462
"COc1ccc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1
",2.5782,0.920729396064,1.6242063595122964
"C[NH+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2
",2.2868,0.617293622607,3.4291230033878537
"C[C@@H]1CCC[NH+](Cc2ccccc2CNC(=O)Cn2nnc3ccccc3c2=O)C1
",0.9227,0.647557206593,3.857565531315549
"CC(C)C[C@@H](C[NH3+])C(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]
",-2.2283,0.5963099761249999,4.641181183215247
"C[NH+](C)[C@H](CNC(=O)c1c(Cl)cccc1Cl)c1ccc(F)cc1
",2.7481,0.844336130739,3.3283087779591254
"C[C@H](Oc1ccc(Cl)cc1Cl)[C@@H](C)[NH2+]CCc1nc[nH]n1
",2.0734,0.820231459355,4.509903037006199
"COc1ccccc1-c1noc([C@H]2CCCN2C(=O)c2ccc(F)cc2)n1
",3.8616,0.67797587658,2.5189278493254257
"O=C(NCc1nncn1-c1ccccc1)C(=O)Nc1cccnc1Cl
",1.5706,0.5504006316350001,2.3191358515612586
"C[C@@H]1[C@H](C)[S@@](=O)c2c(Cl)cccc2[C@@H]1[NH3+]
",1.7688,0.748371116662,4.9205727401922505
"O=C1OCC[C@H]1N1CCc2ccc([N+](=O)[O-])cc2C1
",1.2684,0.460951713165,2.9217468862387483
"CN(Cc1ccc(Cl)cc1)C(=O)N[C@H](Cn1cncn1)c1ccccc1
",3.5144,0.7061969679819999,2.6560020988445565
"ClCC1(C[C@@H]2CSc3ccccc32)CCOCC1
",4.3016,0.733024516959,3.4937666826877614
"c1cncc(CN(Cc2noc(-c3ccco3)n2)[C@@H]2C[NH+]3CCC2CC3)c1
",1.4039,0.718516882887,4.832313163223922
"Cc1c(C(=O)NCCC(C)C)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
",2.53802,0.8118826301150001,2.314991192607252
"N[C@@H](c1ccc2[nH]c(=O)oc2c1)c1c(F)cc(Br)cc1F
",3.2099,0.730373773512,3.119994436709618
"CCNC(=O)NC1CCC(OC(=O)[C@H](C)c2cccc(F)c2)CC1
",3.1027,0.801786444293,2.7261223272629937
"COC(=O)c1n[nH]c2ccc(NC(=O)c3scnc3C3CC3)cc12
",2.9357,0.704223431313,2.659179862813547
"[NH3+][C@@H](Cc1ccc(F)cc1)[C@H]1CCO[C@]2(CCOC2)C1
",1.5644,0.921488322907,4.538103787990362
"CCC(C)(C)NC(=O)[C@@H](C)[S@@](=O)Cc1ccc(C(=O)N2CCCC2)cc1
",2.8646,0.787310815192,3.1379494932900176
"CN(c1ccc(C(N)=O)nn1)[C@H]1COC[C@@H]1C(=O)[O-]
",-2.2234,0.693505165755,4.018996420473635
"COc1cccc(COC(=O)CN(C)C(=O)c2ccccc2)c1
",2.5106,0.7680031769310001,1.7666157493051955
"Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
",1.97514,0.646590744372,2.0394957410529546
"CCN(C)c1ccc([C@H](C)N[C@@H]2CCN(c3cnn(C)c3)C2=O)cc1
",2.3323,0.877212417375,3.3396217646895803
"COC(=O)Cn1nc(C)n2ccnc2c1=O
",-0.62758,0.658923229551,2.667301971851828
"CC(C)c1nc2sc3c(NCCCO)ncnc3c2c2c1CCCC2
",4.0360000000000005,0.65093679169,2.7908435438689487
"COCc1c(C(=O)OC[C@@H]2CCC(=O)N2)sc2cccc(F)c12
",2.6222,0.849406251646,3.0786165717038427
"C=CCn1c(S[C@@H](C)C(=O)c2cc(C)ccc2C)nnc1-c1ccco1
",4.70444,0.328675427658,2.876479451847718
"Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccnc3)S2)c(C)c1
",3.59004,0.841110510352,2.8428640165274164
"CCCN1CCN(C(=O)c2ccn(C)n2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O
",3.6404,0.584246454264,2.877443910305262
"CC[C@@H](C)CS(=O)(=O)[C@H](C)c1ccc(C(F)(F)F)cc1
",4.2273,0.782947163439,3.1473206687902597
"C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.8584,0.270708059164,2.6846573631570863
"C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)cc1OC
",3.75092,0.404997733615,2.6238886647087067
"CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1OC
",3.4730000000000003,0.789159408459,2.069093730627902
"O=C(Nc1nc2c(s1)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2)c1cccs1
",3.5636,0.5064516803279999,2.3862908138934333
"C[C@@H]1CCC[C@@H](C)C1NC(=O)NCCNC(=O)OC(C)(C)C
",2.635,0.695751164259,3.1419989406447506
"COC1CC[NH+](CCNC(=O)Nc2ccnc(Oc3ccccc3)c2)CC1
",1.6891,0.697837524372,3.319016516852628
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2ncsc2c1
",3.2816400000000003,0.753175131558,2.0751592745782528
"CCOc1ccc(NC(=S)NNC(=O)c2cc(F)ccc2C)cc1
",3.1642200000000003,0.577497475859,1.91582040444926
"CC(=O)O/N=C1/CC(C)(C)Cc2onc(C)c21
",2.22262,0.555110044577,3.123311397894069
"O=C(CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)NCCN1CCOCC1
",1.4487,0.7488446535709999,3.717963988940438
"Cc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2cccs2)cc1
",4.16872,0.623236581352,2.1589661245443192
"CC(C)(O)CCSc1nnc(-c2ccccc2Br)n1N
",2.6745,0.6330401154699999,2.513237753433396
"CC1(C)S[C@H](c2ccccc2)N2C(=O)OC[C@H]21
",3.0314,0.7574199192929999,3.5272306268370115
"CC(C)[C@H](NC(=O)c1cccs1)C(=O)N(C)C1CCOCC1
",2.1399,0.905854475059,2.8235880926710597
"CCN(C[C@H]1CN([C@@H]2C[C@H](C)OC2=O)CCO1)c1cccnn1
",0.7077,0.7529519834,3.9363487120153486
"COc1cc(Cl)c(Br)cc1N
",2.6933,0.757770986648,2.113484155925878
"CC(=O)Nc1cc(C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)ccc1S(=O)(=O)c1ccc(Cl)cc1
",4.6857,0.644050775818,3.1694269495135137
"Cc1ccc([C@@](C)(O)[C@@]2(C#N)CC[C@H](C)C2)cc1C
",3.84092,0.846949375557,3.972123863643777
"Cc1ncc([C@@H](C)N[C@H]2CCCN(S(C)(=O)=O)C2)s1
",1.52612,0.924657115182,3.365710917515055
"Cc1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)[NH+](C)C)cc1
",1.51882,0.6293000547550001,3.2367512595247625
"Cc1ccc(NC(=O)N2CCC[C@@H]3CCC[C@H]32)cc1S(C)(=O)=O
",3.19492,0.888360723357,2.914288433354905
"COC(=O)[C@@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(C)C
",2.7487,0.8486199478829999,2.560914302687559
"CC(C)n1cc[nH+]c1[C@H]1CCCN(C(=O)C2CC[NH+](CC(N)=O)CC2)C1
",-0.6307,0.7606494522660001,4.9066347732386575
"CCNC(=O)c1ccc(CNc2cnccc2C#N)cc1
",2.31508,0.881978429258,2.10414438966294
"COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1F
",3.5444,0.6723245008600001,2.1314451138289168
"c1nc2c(c(NC[C@@H]3CCCO3)n1)CCCCC2
",2.3364,0.833775309164,2.8346954199881966
"CCC1CCC(C[NH3+])([C@@H](O)c2ccccc2F)CC1
",2.6876,0.860898160669,3.6633909113959806
"C[C@H]1[NH2+]CCC[C@H]1C(=O)N[C@]1(C)CCS(=O)(=O)C1
",-0.9583,0.714988499319,4.861983891221526
"CN1CCO[C@H](COc2ccc(C(N)=S)cc2)C1
",1.0302,0.83631033402,2.6636180444225843
"Cc1nc(C#N)ncc1Cl
",1.3101,0.571169206268,2.77187962308577
"O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1)c1cc[n+]([O-])cc1
",1.6069,0.696597979909,2.9372899444849097
"CC(C)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
",2.9829,0.8331471530869999,1.9697727293893124
"COc1ccc(OC)c(/C=N/N2[C@H]([C@H]3C=C(C)N=N3)N=N[C@@H]2S)c1
",3.0832,0.6487073797590001,4.667089624561767
"CC[C@@H]1CC[C@@H]([NH+]2CCCN(C(C)C)CC2)C1
",1.5641,0.792484666037,4.867912146756197
"C[C@@H](NC(=O)NCCCC(=O)N(C)C)c1ccc(-c2ccc(F)cc2)cc1
",3.7213,0.708247475949,2.418720109680457
"C[NH2+]C[C@H](C)C(=O)N(C)C1CC1
",-0.5635,0.629180210888,4.20227043877881
"CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
",3.5937,0.822167757245,2.3790047560168155
"C[C@@]1(NC(=S)N(Cc2ccccc2)Cc2ccccc2)CCS(=O)(=O)C1
",3.1405,0.7869325191779999,2.84598495123541
"CC(C)Oc1ccccc1NC(=O)C(=O)NCc1cccnc1
",2.1237,0.831828001119,1.9436931457548996
"COc1ccc([C@@H](C)NC(=O)CCC2CCN(C(C)=O)CC2)c(OC)c1
",2.9197,0.8027459572810001,2.5491614065368657
"CCCC[C@H](NC(N)=O)C(=O)N(C)Cc1cccc(C#N)c1
",1.74378,0.808155509181,2.6510564281061164
"O=C(Cc1cccc2ccccc12)N[C@H](c1ccccc1)c1ccncc1
",4.6831,0.5412953011020001,2.360407494295842
"CN1CCO[C@@H](C[NH2+][C@@H]2CCCOc3cc(Br)ccc32)C1
",1.5568,0.901646636725,4.204969140838462
"O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc([N+](=O)[O-])cc1
",3.9909,0.314169652586,2.3268230828720706
"O=C(COc1ccccc1)NCc1nc(-c2ccc(Cl)cc2)no1
",3.0852,0.7347352501980001,1.8546921446493592
"CC[NH+]1CC[C@H](N(C)C(=O)Cc2csc(C)n2)[C@H](C)C1
",0.76562,0.905749504827,4.716072706460923
"CCC(C)(CC)NC(=O)Nc1ccc(C)cc1OCC(=O)N(C)C
",3.16222,0.7926149581020001,2.4117284770669425
"CCOC(=O)N1CCC[C@H](C(=O)NC[C@@H](C)Oc2ccccc2Cl)C1
",3.092,0.8269703564290001,2.8283525339203504
"Cc1ccc(N2CC[C@H](NC(=O)NC3CCCC3)C2=O)cc1C
",2.6505400000000003,0.89735620161,2.631151482946448
"COc1ccc(C(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1
",0.3213,0.6941285358570001,2.8115876402626423
"C[C@H](CCc1ccc(O)cc1)NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.2658,0.728180497978,3.3281230159177633
"O=C(NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1)[C@@H]1CCS(=O)(=O)C1
",0.6107,0.811410244195,4.324300921384664
"CC[C@@H](C)S[C@H]1CC[C@@](C#N)(NC(C)C)C1
",3.3309800000000003,0.785898399702,4.412431540263972
"CC[C@H](C)NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
",2.4575,0.908557862094,2.6911235378652325
"COCCn1c(SCc2cccnc2)nc2scc(-c3ccccc3Cl)c2c1=O
",5.1121,0.28151564811,2.411002833609136
"C[C@@H](Cn1cccn1)OC(=O)[C@H]1C[C@@H]1c1ccccc1F
",2.7576,0.790264800247,3.3950051468862714
"O=C(OCc1ccccc1)N1CCC[C@H]1/C=C/C[NH+]1CCCC1
",2.0225,0.847815599261,3.9452037036216985
"COc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccco1
",4.1308,0.659199856064,1.8124495072867222
"COc1ccccc1N1CCN(/N=C/c2ccccc2[N+](=O)[O-])CC1
",2.7595,0.472764791336,2.230489697715104
"Cc1oc(-c2cccs2)nc1CC(=O)NCc1nccc2ccccc12
",4.11862,0.557146094187,2.388002363957588
"COc1ccc(-n2c(N)c(C(=O)Nc3cccc(F)c3)sc2=S)c(OC)c1
",4.2590900000000005,0.59520760424,2.3165585772226365
"COc1ccc([N+](=O)[O-])cc1OS(=O)(=O)c1ccc(F)c(F)c1F
",2.7884,0.348661903464,2.3201037174515573
"CCc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O
",4.51,0.693573925316,1.9503088743131551
"COCC[C@H](C)C(=O)NC[C@H]1CCN(c2cc(Cl)ccc2C)C1
",3.26352,0.815646298037,2.9569042987395204
"CNC(=O)c1ccc(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1
",2.1441,0.8972036664249999,2.039536982782977
"N#C/C(=C/C=C/c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
",5.095280000000002,0.458166671349,2.2761669919087453
"O=C(/C=C/c1ccc2c(c1)OCO2)NCc1nccc2ccccc12
",3.2931,0.732085515127,2.2634061218315282
"C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)CCOc1ccccc1Cl
",2.9759,0.770850963925,2.5860285517156303
"Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)n2)n1
",4.55234,0.664520168161,2.1447717247707287
"N[C@@H](C[NH3+])c1cccc(C(F)(F)F)c1F
",1.0862,0.733854397225,3.6107261305516776
"Cc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1
",3.59112,0.6273495931549999,2.0172622255742847
"Cc1cc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)no1
",2.98232,0.5626645552049999,2.360350406364564
"C[C@H](NC(=O)COc1cccc2c1OC(C)(C)C2)C1CC1
",2.6936,0.902398545437,2.7951947019616075
"O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",3.0665,0.533753614066,2.9039163454459853
"Cc1ccc(C)c(S(=O)(=O)N[C@H](CC[NH+](C)C)c2ccc(F)cc2)c1
",1.99674,0.792569872719,3.3420108681819745
"C[NH2+][C@H](C1CC1)[C@H]1CCOC2(CCC2)C1
",1.3075,0.7548988637549999,5.044377707247204
"CC(C)N(C(=O)[C@H](C)Oc1ccc(F)c(F)c1)C1CCC1
",3.5216,0.812752910258,2.7365738891537266
"O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccncc1
",2.6028,0.6769438843819999,2.2860348106789807
"NC(=O)c1ccc(C(F)(F)F)nc1
",1.1993,0.7316372157719999,2.068975949103848
"C/C(=N\NC(=O)NC[C@@H]1CCCO1)c1ccc(NC(=O)NC(C)C)cc1
",2.4187,0.461941754568,2.739506849107993
"CNC(=O)Cc1ccc(NC(=O)C2=Cc3ccc(OC)cc3OC2)cc1
",2.3982,0.866594150545,2.2638642087983807
"Cc1ccc(CNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
",3.86052,0.664797973532,1.908510667156623
"Cc1cc([N-]S(=O)(=O)c2cnc3c(c2)c(C)nn3C)cnc1Cl
",3.0276400000000003,0.669390496715,3.550801311435372
"Cc1cc(/C=C(/C#N)C(=O)NC[C@H]2CCC[C@@H]2O)c(C)n1CC(C)C
",2.94512,0.60995826696,3.3681781771007
"COc1ccccc1N1CCN(/N=C/C(Cl)=C/c2ccccc2)CC1
",4.0829,0.7281779328679999,2.382001710359992
"O=[N+]([O-])c1ccc(OCc2cc(Cl)ccn2)cc1F
",3.3613,0.624858411961,2.1972480726972314
"Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c(C)c1
",5.7792,0.277397422807,2.299595560448287
"Cc1ccc(OS(=O)(=O)c2ccc(C#N)c(Cl)c2)c([N+](=O)[O-])c1
",3.196,0.467310271563,2.3099961005172585
"NS(=O)(=O)c1cccc(NC(=O)c2ccc(CO)cc2)c1
",1.0786,0.795187403683,1.6974372543844236
"CCn1c(=O)c2c(nc3n(CCC[NH+]4CCOCC4)c(C)cn23)n(C)c1=O
",-1.21708,0.6397229031270001,3.8634435731740533
"O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1
",2.8664,0.641758634092,2.5970369150081503
"CC[C@H]1CCCCN1C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
",0.6342,0.837115364716,4.511671380129363
"CC[C@@H](Nc1cccc(C2SCCS2)c1)C(=O)Nc1cc(C)on1
",4.29082,0.765120044489,3.1393927310966685
"CC[C@@](C)(NC(=O)CN1CCCOC1=O)c1nc(C)cs1
",2.0352200000000003,0.907283587084,3.3799941714576294
"C[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc([N+](=O)[O-])cc1
",2.1535,0.6663680974889999,2.802962281338768
"CC(C)Oc1c(Br)cc(Br)cc1/C=N/Nc1nnn[n-]1
",2.587,0.608954614661,3.8125251360507786
"C[C@@H](OC[C@H]1CCCO1)C(=O)Oc1cc(Cl)ccc1Cl
",3.4829,0.601983576337,3.0040232469813004
"CCNC(=O)[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)on1
",2.2494,0.8863136949060001,2.489891245256178
"CN(C[C@@H]1CCC[NH+](C)C1)C(=O)NCCOc1ncccc1Cl
",0.6799,0.7613690708959999,4.162253462940703
"Cc1ccc(CC(=O)N2CCC[C@@H](c3nnn[n-]3)C2)cc1O
",0.79152,0.915288909693,3.7384198346995214
"O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccc(Cl)cc1)N2)c1ccco1
",4.9231,0.468933838159,3.4330595812311504
"Cc1cc(Br)ccc1SCC(=O)Nc1ccc(C(N)=O)cc1
",3.58722,0.760983824103,1.8748625753456487
"Cc1noc(C2CN(C(=O)c3ccc(Br)o3)C2)n1
",1.97312,0.852132984447,2.5351929644534543
"CN1C[C@H](C(=O)N[C@H]2CCCc3c2cnn3C)CC1=O
",0.392,0.8680653987070001,3.3142191261021785
"CN(CCCNC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1F
",3.0304,0.760893436795,2.39729223402737
"Clc1ccccc1-c1nnc(SC[C@@H]2CCOC2)o1
",3.5186,0.789427184145,2.8431014649933277
"O=C(C[NH+]1CCNCC1)Nc1cccc(C(F)(F)F)c1
",0.132,0.759756910006,3.478105905281548
"C=CCOc1ccc(Cl)nc1C#N
",2.17148,0.5491462321580001,2.703382057701134
"CC(C)N(C[C@@H]1CCCCO1)C(=O)c1ccc(Oc2ccccc2)nc1
",4.2936,0.744327518968,2.6520439449984043
"CC[C@@H]1CN(CC(=O)Nc2ccccc2OC)c2ccccc2S1
",4.0246,0.8588819832600001,2.6628161424679053
"CN(CC(C)(C)C[NH3+])C(=O)c1ccc(C(F)(F)F)cc1
",2.0455,0.909956226101,2.813119641545283
"Nc1cccc(S[C@H]2CCCNC(=O)C2)c1
",2.0296,0.776209749371,3.0075863288763878
"Cc1nc(-c2cccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)no1
",2.33642,0.641711115145,2.06088997418442
"CN(Cc1cc(Cl)cn1C)c1nc[nH+]c2nc(N)ccc12
",1.6544,0.804916644594,3.9414185878376458
"CS(=O)(=O)c1ccc(CCNC(=O)N2CCOC[C@@H]2C2CC2)cc1
",1.453,0.8790332291230001,2.7782251975270587
"Cc1nc(CCNC(=O)c2coc(COc3ccccc3F)n2)sc1C
",3.43854,0.670179679255,2.4508696142037856
"COCc1nc(C)cc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1
",2.40572,0.8288548815610001,2.247293273013046
"Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1F
",3.07442,0.779864309121,3.061510263526612
"COCCCC(=O)N1CCN(c2ccc(Br)cn2)CC1
",1.9193,0.77188849796,2.029242111180912
"COCc1cccc(NC(=O)NC[C@H](C)C[C@H](C)O)c1
",2.3615,0.7183929712620001,2.8426671830452364
"C[C@H](CC(=O)[O-])NS(=O)(=O)c1ccc(CC#N)cc1
",-0.44052,0.788619300979,3.1143049556203466
"C/C=C(/C)C(=O)Nc1nnc(SCc2ccccc2)s1
",3.7351,0.504394075581,2.2700850261606678
"C[C@@H](Nc1cccc(OCC(N)=O)c1)C(=O)NC(C)(C)C
",1.2658,0.744506590303,2.505360427615264
"COc1cccc(NC(=O)CCC(=O)/N=C2/N=N[C@H](C(C)C)S2)c1
",3.4776,0.8329246913609999,3.448484439777345
"O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3O)CC2)cs1)c1cnccn1
",1.7823,0.646750172319,2.380020982340312
"CC[C@H](O)Cc1ccc(OC)nc1
",1.4036,0.771121444354,2.5529928209281856
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
",3.0999,0.382571141509,2.883945450385076
"CCNC(=O)N1CCN(C(=O)C2C(C)(C)C2(C)C)CC1
",1.5423,0.8423159125949999,2.3297983397701345
"COc1ccccc1O[C@@H](C)CNC(=O)CN1C(=O)CCc2ccccc21
",2.5581,0.813918236493,2.5438604013887485
"CCC[C@@H]1C[C@](O)(Cc2nc3ccccc3s2)CCO1
",3.549,0.914173682661,3.334176259486036
"COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(NC(=O)c2ccccc2)cc1
",4.926819999999998,0.539511932258,1.8215507748196382
"Cc1cc2cn[nH]c2cc1NC(=O)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.14272,0.600838574571,2.9422753864037343
"C[C@H](O)C[C@@H]1CCC[NH+]1Cc1cnc2ccsc2c1
",1.6145,0.89863629066,4.868734246202394
"COCCn1cc(NC(=O)N[C@H](c2oc3ccccc3c2C)C(C)C)cn1
",4.10292,0.631244988911,2.9948539315428047
"O=C(NC[C@@H]1COCCO1)Nc1cc2c(cc1Cl)OCCCO2
",2.0382,0.882709831168,2.9026713169127114
"Cc1cc(CN(C)C(=O)NC2CCC(O)CC2)cc(C)c1OCC(F)(F)F
",3.68944,0.786579461607,2.5691333380234798
"O=C(NCCCn1ncccc1=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",0.9418,0.790715482229,2.6322115624620217
"c1cn2c(C[NH2+]Cc3ccc(N4CC[NH+](CC5CC5)CC4)cc3)cnc2cn1
",0.1078,0.629961568909,4.235501149852654
"Cc1ccc(CNc2ncc(S(N)(=O)=O)s2)c(N(C)C)c1
",1.77702,0.880487614578,2.580587749986824
"O=C(Nc1nc2c(s1)CN(C/C=C/c1ccccc1)CC2)[C@@H]1CCCO1
",3.3321,0.86236081591,2.9691777152281738
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]([NH+]2CCC[C@H]3CCCC[C@@H]32)C1
",-1.1516,0.727479453805,6.085912274809521
"CC(C)c1nc([C@@H]2CCCN2C(=O)Cc2ccc3c(c2)CCC3)no1
",3.5879,0.832806439576,2.948886999403696
"CCCN/C([O-])=C(\C#N)C(=O)C1C[C@H](C)O[C@H](C)C1
",0.8541799999999999,0.459467291147,4.379811646449206
"Cc1nnc(SCc2cccc(NC(=O)OC(C)(C)C)c2)n1N
",2.93962,0.652739426149,2.2576738389078983
"COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)C(C)C
",4.0699,0.629175990479,1.988346751858812
"CC(=O)Nc1cccc(NC(=O)N(C)Cc2ccc(Cl)cc2)c1C
",4.27072,0.833358918956,1.890978957836172
"Cc1ccc(NCCNC(=O)c2nc3nccc(C)n3n2)n[nH+]1
",-0.20786,0.651454573763,3.4585985142325755
"CCc1ccc(CC(=O)Cc2ccc(OC)nc2)s1
",3.0684,0.8033766726129999,2.365679712755288
"COC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)cc1
",4.3111,0.477096742857,2.3009502318332142
"CC[C@H](C)CNc1nc2c(Br)cccn2n1
",2.9498,0.928943649217,3.1167038539599985
"O=C1c2cccc(OCC(=O)N3CCc4ccccc43)c2CCN1Cc1ccc(F)cc1
",3.9923,0.59348723253,2.283978119567152
"O=C(N[C@H]1CC(=O)N(C2CC2)C1)c1sccc1C1CC1
",2.1186,0.926687183097,2.9407584267503566
"CCOC(=O)[C@H](CC)S(=O)(=O)[C@H](C)c1ccccc1
",2.5041,0.752114934435,3.09677611069292
"Cc1cc(C)c(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c(C)c1
",3.79416,0.864280047491,2.2191987202328907
"CSc1nnc(CN2C[C@H](C)O[C@@H](c3ccccc3)C2)s1
",3.222,0.7959972071860001,3.209462457358008
"CC(C)NC(=O)C(=O)Nc1ccc(NC(=O)C2CC2)cc1
",1.4982,0.7410826215719999,1.7868873451285268
"C[NH+]1CCC[C@@H](C(=O)N2CCC(Oc3ccccn3)CC2)C1
",0.3761,0.8972673381399999,3.999482594490905
"CCC[NH+](CCC)CC(C)(C)C(C)=O
",1.3065,0.664622186688,4.331869047230599
"C[C@H](C(=O)NCc1ncn(C)n1)[NH+]1CCCCCC1
",-0.7213,0.7893414740000001,4.4843263734182335
"O=C(CSc1nnnn1-c1ccccc1)NC[C@H]1COc2ccccc2O1
",1.7106,0.653172706322,2.6685899942958407
"COc1cccc(-c2cc(C(=O)Nc3nnc(-c4ccsc4)o3)[nH]n2)c1
",3.4491,0.5476941536959999,2.4765794894636617
"COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3n[nH]c(SCc4cccc(C)c4)n3)ccc12
",2.84724,0.31111621138900003,2.9905840895879727
"Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC[C@@H]1C[NH+]2CCN1CC2
",1.49092,0.8547441139949999,5.010450480015709
"CC[NH+]1CCC[C@H]1CNC(=O)N[C@@](C)(CO)C1CCCCC1
",0.6841,0.593094936367,4.891661508951033
"CC1CCC(N2C[C@@H](C(=O)N3CCOC[C@@H]3C3CC3)CC2=O)CC1
",2.051,0.797260269833,3.3380149485339836
"COc1cc(NC(=O)COc2ccc3c(c2)OCO3)cc(OC)c1OC
",2.4586,0.810334549549,2.0029147285489
"NC(=O)C[NH+]1CCC(C(=O)N[C@H](C(=O)[O-])c2ccc(Cl)cc2)CC1
",-1.9726,0.583676726367,4.192471539245041
"Cc1cc(C)cc(OCC(=O)NNC(=O)NCc2ccccc2C)c1
",2.52126,0.7302000936059999,2.0337101372755413
"Cc1cc(SCc2nc3ccccc3[nH]2)ccc1N
",3.74582,0.545936557657,2.145034677790252
"O=c1[nH]c2ccc(NCc3cccc(OCc4ccc(Cl)cc4)c3)cc2[nH]1
",4.7007,0.434309148891,2.0635226512245843
"NC(=O)c1n[nH]c2ccc(NC(=O)C3CCN(c4cnccn4)CC3)cc12
",1.3069,0.646153925126,2.4380301038498544
"COCCN(C)[C@@H](C)c1nnnn1-c1ccccc1
",1.3015,0.7931371337469999,2.7442827836746453
"CCC(C)(C)NC(=O)CSc1nnc2cc(C)c3ccc(OC)cc3n12
",3.59642,0.653007608264,2.480304489463661
"Cc1cc(NC(=S)NC2CCCCC2)no1
",2.60212,0.774744757827,2.2074478064520107
"CC(C)([C@H](O)c1cccc2ccccc12)N1CCOCC1
",2.984,0.931364575857,2.8412120759669133
"O=C(NCCCc1ccccc1)[C@H]1CCCN(c2nc3ccccc3[nH]c2=O)C1
",2.8885,0.629554457212,2.586168173436059
"CS[C@@H]1CC[C@@H](NC(=O)N[C@@H](CO)c2ccccc2F)C1
",2.4424,0.782205116575,3.4664776631835323
"O=C(C[C@@H](O)c1cccc(F)c1)N[C@H](CO)c1ccccc1F
",2.2381,0.765965586216,2.8975821833549045
"C[NH+](C)C[C@](C)(O)CNC(=O)c1cnc(Oc2ccccc2)cn1
",-0.1058,0.679361776358,3.5550047612469196
"COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",1.9773,0.799537037054,2.0378851334356547
"CCN1C(=O)N=C(N)[C@@]12CCCS(=O)(=O)C2
",-0.2535,0.712271405636,4.464531719154849
"Cc1ccc(OCCN(C)C[C@H]2C=NN=C2c2ccc3c(c2)OCO3)cc1
",3.13922,0.746207107385,3.251830590693115
"CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[NH+](Cc2ccncc2)C1
",2.6875,0.621192715877,4.04720616787189
"O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1csnn1
",0.6479,0.876180074648,4.594187467506536
"COCC(=O)N1CCc2sccc2[C@H]1c1ccc(NC(=O)c2ccc(F)cc2)cc1
",4.26,0.638856812376,2.6173778192210566
"CC[C@@H](CSC)N(C)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.9861,0.857074088557,3.4135969229902745
"Cc1ncccc1Oc1cncc([C@H]2CCCN2C(=O)CN2CCOCC2)n1
",1.96802,0.7849767266150001,3.100507801323109
"CCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCC3
",4.8787,0.314969962442,2.5917726138289168
"C[C@@H](NC(=O)c1cccnc1)[C@H](c1cccs1)N1CC[NH+](C)CC1
",0.833,0.8574977734229999,4.071858889120253
"O=C(COc1ccccc1Cl)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1
",5.0926,0.5796560088270001,2.356559702088049
"O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3cccs3)CC2)c2ccc(F)cc21
",-1.2165,0.535358924424,4.452796470173387
"Cc1ccn2c(CNc3ccccc3C[NH+]3CCC(CO)CC3)c[nH+]c2c1
",1.46112,0.624866864087,4.2974979189947895
"COc1ccc(-c2csc3ncnc(NCc4ccccc4)c23)cc1
",4.979,0.529778270408,1.9953370989625048
"Cc1noc2ncnc(NCC3([NH+](C)C)CCOCC3)c12
",0.03182,0.851151327771,3.8297997742783223
"CSC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1
",2.35372,0.876013778178,3.0329956619562264
"CCc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)C(C)(C)C)o1
",2.7659,0.743849112527,3.5188169299114005
"CC[C@H]1CN(S(=O)(=O)C(C)C)CC[C@@H]1N[C@@H]1CCN(C)C1=O
",0.6454,0.817380916793,3.8323326280997883
"C[NH+]1CCN(c2ccc(NC(=O)CCCOc3ccc(Br)cc3)cc2)CC1
",2.5815,0.658809168144,2.8357466718971924
"C[C@H]1CN(Cc2ccccc2NC(=O)c2ccncc2F)C[C@H](C)O1
",3.0822,0.915589093831,2.9111131684970424
"C[C@H](O)C[NH2+]CCCOc1ccccc1F
",0.5388,0.6821679960879999,3.6040238539599976
"CC(C)[C@H](NC(=O)c1cc(F)c(F)cc1Cl)c1ccccn1
",4.1403,0.825833509097,2.653031812721501
"COC(=O)c1ccc(C)c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)c1
",3.83646,0.692644607185,1.9482582695303297
"CC(C)c1c(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cnn1-c1ccccc1
",4.3598,0.62845160033,2.1696409898972924
"Cc1ccsc1[C@@H]1N[C@@H](C(=O)[O-])CS1
",0.51002,0.817142544202,4.301770370333563
"CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2Cn2cccn2)o1
",0.6890000000000001,0.880091584763,3.0696165717038433
"CC(C)C[NH2+]Cc1ccc(COc2ccccc2Br)nc1
",3.1425,0.8219714569930001,3.0474851588937066
"CCCn1cnnc1[C@H]1CCCN(C(=O)c2cnn3cccnc23)C1
",1.7506,0.72863555599,3.141692557886306
"NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)cc1
",4.3216,0.328635256007,2.431574012834501
"COc1ccc(F)cc1C(=O)OCC(=O)NC1CCCCC1
",2.44,0.8483338246240001,1.8502327864671544
"O=C(CCc1ccccc1)NCCC1=CCCCC1
",3.6259,0.754718137103,1.9084865808871532
"CCOC(=O)[C@@]1(Nc2cccc(C)c2)CCCS[C@H]1C
",3.62432,0.8383076187790001,3.4676518184098715
"CC(C)[C@@H](C)[NH2+][C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1
",2.6403,0.859872898828,3.646252071023032
"COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](Cc4ccccc4)C(=O)[O-])C3=O)o2)cc1
",3.5176,0.381849172936,3.069773519993233
"C[C@@H]1OCC[C@@H]1C(=O)NNC(=O)c1ccc(Cl)nc1
",0.921,0.634054533424,3.2664226401900587
"CC1(C)C[C@@H]([NH2+]CCCOc2ccccc2)C(C)(C)O1
",2.365,0.8114739734399999,3.776499910266841
"NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C=C[C@@H]([NH3+])C2)C1
",-1.1031,0.628999041564,4.286478942991876
"COc1ccccc1S(=O)(=O)CC(=O)N1CCC[C@@H](C)C1
",1.7274,0.8558081126989999,2.525512208592908
"Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)c1
",3.92364,0.451335399681,2.502975447404712
"O=C(NC[C@@H]1COc2ccccc2O1)c1ccccc1Cl
",2.9098,0.940171279276,2.3183951150589674
"COc1ccccc1[C@@H]1CCN(Cc2cnc(C(C)C)s2)C1
",4.2646,0.790209576227,2.7691363182160056
"Cc1ccccc1CN1CCCN(c2ccc(C(=O)Nc3ccccc3F)cc2)C1=O
",5.2187199999999985,0.595961064406,2.0574534010959145
"O=C(c1cccc2cc[nH]c12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.1491,0.704833973775,2.2227517360637954
"Cc1nc(C2CCN(C(=O)N[C@H](C)CCCC(C)C)CC2)no1
",3.48182,0.8509300155130001,2.9219267381239615
"CCCC(=O)Nc1ccc(CNC(=O)c2cc(-c3ccccc3F)on2)cc1
",4.1493,0.619103430158,2.0393494677395854
"Cc1ccc2cccc(NC(=O)C(=O)NC[C@@H](C)C#N)c2n1
",1.7576,0.849893279235,2.7661220144869483
"CC(C)(C)NC(=O)CNc1ccccc1F
",2.1523,0.8284859270020001,1.8391985647937723
"CCOC(=O)[C@]1([NH2+]C(C)C)CC[C@@H](Sc2nc(C)n[nH]2)C1
",1.03142,0.776997946251,4.910793739699182
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1
",1.8302,0.6999943855840001,4.774652406070289
"CCO[C@@H](C)c1nc(CN2CCCN(c3nc(C)ns3)CC2)cs1
",3.11282,0.771803769612,3.2172041023341267
"Nc1cccc(SCC2CCCC2)c1
",3.5511,0.591217346671,2.1108531935720642
"CCCNc1nnc(S(=O)(=O)[C@@H](C)c2ccccc2F)s1
",3.034,0.871948898747,3.0486915189377357
"C[C@](O)(CC(=O)NC[C@@H]1COc2ccccc2O1)C(F)(F)F
",1.646,0.8928026940270001,3.18275970987552
"CN[C@@H](c1cnccc1C)[C@]1([NH+](C)C)CCC[C@H](C)C1
",1.74392,0.883755615399,4.664514664502882
"CC[C@H](C)C[C@@H](C)n1c(CCl)nc2c(C)ccnc21
",4.47572,0.7230711258020001,3.4519671305328057
"NC(=O)CC1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
",3.1127,0.88188481545,2.0037714718910564
"Cc1ccc(C)c(S(=O)(=O)Nc2cccn(CC(F)(F)F)c2=O)c1
",2.82824,0.905427967505,2.3484277559130953
"CC(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)c3cnn(-c4ccc(C)cc4)c3N)C2)cc1
",3.45642,0.5721241331069999,2.730236424009785
"C=CCN(Cc1noc(-c2ccccc2Cl)n1)S(=O)(=O)c1cccs1
",3.8284,0.5503807973979999,2.5924583867725257
"Cc1ccc(Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)cc1
",2.3864400000000003,0.669537588426,2.2508108459250025
"CCn1c2ccccc2c2cc(NC(=O)C(=O)NC3CCCC3)ccc21
",3.8117,0.6847129915000001,2.072276874079046
"CC[NH+]1CCN(CCN2CCOC2=O)CC1
",-1.341,0.683707052262,4.008326736217897
"O=S(=O)(c1ccccc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1
",1.1732,0.694086997002,2.21915033966609
"CC(C)CC[C@@H]1CCCC[NH+]1Cc1cnn([C@]2(C)CCS(=O)(=O)C2)c1
",1.7904,0.838784449424,5.080364410982393
"CC(C)(C)OC(=O)NC[C@H]1CCCC[NH+]1Cc1cnn(-c2ccccc2)c1
",2.3344,0.849104667999,4.056803143697613
"CCn1ccnc1C(=O)C1(N2CCOCC2)CCCC1
",1.7307,0.7924758813249999,2.966318978415311
"Cc1cccc(NC2=NN=C(c3ccc4c(c3)CCC(=O)N4)CS2)c1C
",4.10714,0.8110455250990001,2.690945181771353
"CCNC(=O)C1CCN(C(=O)[C@H](C)CC2CCCCC2)CC1
",2.9676,0.8404298248919999,2.662728661356736
"Cc1cc(F)cc(N[C@H](C(N)=O)c2ccc(F)cc2C)c1
",3.22014,0.894057868793,2.686523209570151
"Cc1occc1C(=O)Nc1ccccc1C(C)(C)C
",4.13782,0.8445663357780001,1.955914032281914
"CNC(=O)C1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)CC1
",1.9123,0.839261312166,2.1055251116823257
"CC(C)N1CC[C@H](NC(=O)N2CC[C@@H](OCCCc3ccccc3)C2)C1=O
",2.4290000000000003,0.746858622731,3.130612334506805
"COc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1
",4.89759,0.217141853331,2.5151888434625373
"Cc1ccn(CC2(CS)CCOCC2)n1
",1.91812,0.8019601452449999,3.166958879090142
"O[C@H](Cc1cccc(Br)c1)c1ncc(Cl)cc1Cl
",4.427,0.853162317236,2.7552664969112755
"CC[C@H](C(=O)NC[C@@H]1C[NH+]2CCN1CC2)c1ccccc1
",-0.1209,0.8172043694,4.901573601976152
"Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1
",4.66442,0.35765668599,2.2481820980297003
"CN(Cc1[nH+]ccn1C)C(=O)Nc1ccccc1OCC(F)(F)F
",2.4442,0.906160508079,3.301415321472536
"CCCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCCC3)c2)nc1
",3.0221,0.8842031822830001,2.331393797155968
"O=C([O-])c1cc(-c2ccoc2)n[nH]1
",0.0332,0.720922867753,3.2412938040628796
"Cc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)Cc1ccccc1)CCC2
",4.78782,0.406987151982,2.51670836515029
"Cc1cc(NC(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)no1
",0.98002,0.886618256437,3.347399213533274
"CC(C)[C@H]1C[NH+](CCCn2cnnn2)CCC(=O)N1Cc1ccc(F)cc1
",0.5443,0.78224690752,4.262290855985326
"N#Cc1ccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1
",5.119280000000002,0.6230026869399999,2.139241620792028
"CC(C)CCNC(=O)CN1C(=O)N[C@@](C)(c2cccc(C(F)(F)F)c2)C1=O
",2.6347,0.7368239882709999,2.747761725065073
"COc1nc(Oc2cccc(F)c2)ccc1N
",2.6038,0.883866848644,2.077191581840557
"C=CCN1C(=O)N=C(N)[C@@H]1c1ccc(F)c(F)c1
",1.9847,0.839358275148,3.3221115895329376
"C[NH+](C)[C@@H]1CC[C@H](NCc2csc(COc3ccc(Cl)cc3)n2)C1
",2.5307,0.7892093868100001,3.829938487782462
"CC(C)C[C@@H](C)OCCC(=O)Nc1cc[nH]n1
",2.1895,0.768402738973,3.373587001368753
"CN(C)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)/N=c3\[nH]c4ccccc4s3)CC2=O)cc1
",1.9601,0.6680519578999999,3.1879007300311764
"Cc1cc(=O)oc2cc(OCCN3C[C@@H](C)OC[C@@H]3C)ccc12
",2.58942,0.809308427528,3.130252752881532
"Cc1cc(C)n(CCNC(=O)C(=O)NC2CCCC2)n1
",0.67494,0.809176067837,2.2023262349518777
"O=C(NCCc1cscn1)c1nc[nH]n1
",0.2337,0.7959651992810001,3.229048853069651
"O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(F)c(F)c(F)c1
",3.3691,0.368389312508,1.97703028026368
"CC1(C)CCC[C@@H](OCC(F)(F)C(F)(F)F)[C@@H]1O
",3.1402,0.7915442367219999,3.8404548890485715
"CCn1cc(N)cc1C(=O)N(C)Cc1cccc(C)n1
",2.06582,0.930382372058,2.430118033153676
"C[C@@H]1CCN(C(=O)NCC2(c3ccccc3Cl)CCC2)C[C@H]1O
",3.174,0.8776410024079999,3.213592519893366
"Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)s1
",3.41982,0.514508253888,2.0471699178819787
"CC(C)(C)N1C[C@@H](NC(=O)NC[C@@H]2CCC[C@H](O)C2)CC1=O
",1.2361,0.7419141361130001,3.5838694990254756
"Cc1ccsc1[C@H]1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@H]2C=CC[C@H]21
",5.05762,0.6854661372319999,3.5922495839372783
"COc1ccc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc1I
",4.04344,0.538734440504,2.0267551575892178
"CC[C@@H](C#N)OC(=O)c1cccc(-n2ccnc2SC)c1
",3.05318,0.619687768419,3.0253047096044616
"Cc1nc(N2CCC[C@H]2C(=O)N[C@@H]2CCc3ccccc32)nc2cc(S(C)(=O)=O)ccc12
",3.11422,0.648194191326,3.238468433208116
"CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H]2OC(=O)c3ccccc32)cc1
",4.1829,0.595114189414,2.7173970934600464
"O=C1C[NH+](Cc2ccccc2)CC(=O)N2[C@@H](c3ccccc3)CCCN12
",1.1924,0.915046967996,3.935756692354854
"Cc1cn2c(CCC(=O)NCCC3=CCCC3)csc2n1
",3.25342,0.819174088746,2.7360920441396104
"CN(C[C@@H]1CC(c2cccc(F)c2)=NO1)C(=O)CC(C)(C)C
",3.2133,0.8438300276180001,2.9561541204138084
"Cn1ccnc1S[C@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O
",4.3835,0.716802466007,4.492439444859881
"O[C@@H](C[NH2+][C@H]1CCCC[C@H]1C1CCCCC1)C1CCOCC1
",2.4764,0.818636214366,4.268997428019558
"CC[NH+]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
",1.43608,0.806105187181,3.878754957150173
"NC(=O)[C@H]1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc21
",0.7623,0.649353697419,2.975703714229173
"Cc1c(C(=O)N(C)Cc2csc3ccccc23)cnn1-c1ccncc1
",4.06262,0.52978118238,2.4052621048482763
"C=CCn1c(SCC(=O)NC(=O)NCC(C)C)nc2ccccc21
",2.7962,0.5932711591650001,2.239640611108273
"Cc1cccc(OCc2nc3ccc(Cl)cc3n2CCC[NH+](C)C)c1
",3.11172,0.694274013593,2.9027682459274544
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)c2cc3ccccc3c3cccnc23)c1C
",4.23334,0.371967965654,2.689109746549729
"COc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1O
",1.7891,0.631672718156,3.008239371412873
"O=C([O-])c1ccc2c(=O)n(Cc3cccnc3)c(=O)[nH]c2c1
",-0.5034,0.728176440653,2.5440590891966828
"Cn1cc([C@H]2CN(Cc3ccc(-c4cccc(F)c4)s3)CCO2)cn1
",3.8612,0.687555559468,3.014996456727191
"CCOC(=O)[C@@H]1CC(C)(C)C(=O)N1C(=O)OC(C)(C)C
",2.1117,0.7293391363510001,3.041039680790435
"CC(C)CCN(C)C(=O)NCc1ccccc1CN1CCCC1=O
",2.9965,0.8263118478300001,2.2552392333815234
"O=C(C[C@@H]1CCCO1)Nc1cc(F)c(F)c(F)c1
",2.6115,0.844768231263,2.564696343065119
"Cc1cc(C)c2c(CC(=O)N3C[C@H](O)[C@@H](N4CCOCC4)C3)coc2c1C
",1.80446,0.896341349719,3.4940630837575557
"c1ccc(-c2nc([C@@H]3CC[C@H]4CCCC[C@@H]4[NH2+]3)n[nH]2)cc1
",2.4288,0.888956023375,4.254240971062097
"Cc1ncccc1C[NH+]1CCC([C@@H](C)O)CC1
",0.56572,0.8188772955339999,4.399717729682992
"O=C(Cn1cnc2ccccc21)NCCn1nc(-c2cccs2)oc1=O
",1.7309,0.5627529411259999,2.458641432783498
"COc1ccc(C(=O)NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)cn1
",0.0383,0.7122125960969999,4.124974685707668
"CC[C@@H](C)N1C(N)=[NH+]C[C@]12CCC(C)(C)c1ccccc12
",1.4627,0.872940813159,4.714613786745862
"CCc1ccc(NCc2noc(-c3ccsc3)n2)cc1
",3.9726,0.743564838562,2.238218533331464
"CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.93778,0.580405552169,2.0185919314297434
"CC(C)n1c([C@H]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)nn(C)c1=O
",3.593,0.818134785246,3.039418235868043
"[NH3+]C[C@@H](O)[C@H]1CCO[C@@]2(CCOC2)C1
",-0.8251,0.643038548548,5.2936963369117525
"Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C(F)(F)F)c2)n(C)c1=O
",1.0912,0.745183499156,2.2938092073596223
"CCc1ccccc1NS(=O)(=O)c1ccc(OC)c(C)c1
",3.36682,0.903633330253,1.7613921615462278
"Cc1ccccc1COC1CCN(C(=O)c2cccnc2OCC(F)F)CC1
",3.85532,0.697667859505,2.4220138908165096
"COc1ccc(NC(=O)NCC(=O)NC2CC2)cc1
",1.0953,0.753627008812,1.6682988709555782
"Cc1nc(C)c(CCCl)c(Cl)n1
",2.52814,0.546319698895,2.6078237729462987
"CCOC(=O)NN[C@]1(C#N)CCSC1
",0.6363800000000001,0.6879639928569999,3.7702286270256975
"C[NH+](C)[C@H](CNC(=O)Cc1ccc(Cl)cc1Cl)C1CC1
",1.5752,0.828129597386,3.5858778406697702
"C#CC[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
",2.3757,0.458793709827,2.9413266762450725
"C[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",2.2893,0.836732761374,3.3808964221023965
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N(CC#N)CC#N)cc1
",2.34426,0.718774857521,3.2346120068344764
"Cc1cc(Br)cnc1NC1CCCCC1
",3.89712,0.851477636121,2.1173270365141144
"O=C(NCc1cccc(Cl)c1)c1ccc(Br)s1
",4.0939999999999985,0.86819341579,1.845147351071324
"CC[C@@H]1CN(C)c2ccccc2C[NH+]1Cc1cnc2ncccn12
",1.5428,0.8022553743590001,4.424429266568891
"C[C@@H]([NH3+])c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
",4.0886,0.870893735148,2.9807871122958893
"CC(=O)c1ccc[n+](CC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)c1
",3.77556,0.505209035713,2.421887181771353
"C[C@H](Sc1nccn1C)C(=O)NC1CCCCCC1
",2.7397,0.678140950779,2.580710988802849
"Cc1ccc(OCC(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1
",3.81228,0.804265269611,1.94601112566834
"O=C([O-])[C@H](Cc1cccc(Br)c1)CC1CCC1
",2.5479,0.835889359556,2.9995552501412583
"COc1cc(N)ccc1SCC(=O)NC1CCCC1
",2.4283,0.641975020071,2.0770745845501595
"O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCOCC1
",0.6538,0.866534568196,3.1237192101357927
"CC(C)(CNC(=O)C(=O)Nc1ccc(N2CCCCC2)cc1)[NH+]1CCCCC1
",1.579,0.678375587261,3.2025769677395868
"COC(=O)c1ccccc1NC(=O)c1cccc(F)c1
",2.8646,0.8681622822700001,1.5308842019848434
"COC(=O)CCNC(=O)c1cccc2c1ccn2C
",1.4712,0.8551839730949999,1.99204807269723
"Cc1cc(OCC(C)(C)C(=O)[O-])cc(C(C)C)c1
",2.27332,0.8056044705840001,2.689616407988641
"Cc1sc(NC(=O)c2cccc(N(C)C)c2)c(C#N)c1C
",3.55492,0.919985999099,2.169891393711522
"NC(=O)[C@@H]1CC(C(=O)Nc2cc[nH]n2)=NN1c1ccccc1
",0.4684,0.7758691708140001,3.2508725819522684
"COc1cccc(NC(=O)Nc2cc(C)c(Br)cn2)c1
",3.80512,0.8686614158499999,1.99459683934748
"CC1=C(S(=O)(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)[C@H](C)ON1
",3.4355,0.576525882879,3.7615653814598513
"COc1ccc(Br)cc1/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2
",3.6847,0.623682798439,2.323027826614453
"O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](C[C@H]2C=NN=C2c2ccccc2)CC1
",2.389,0.59106096493,4.006530615532549
"CN(Cc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1N(C)C
",4.4353,0.846121706601,2.1710734081223446
"CCN1CCN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C(=O)C1=O
",-1.037,0.5123247059380001,3.1650133296137883
"Cc1ccc([C@H]2C[NH+]=C(N)N2Cc2ccccc2)c(C)c1
",1.25564,0.899072230257,3.297715152889989
"CC(C)CN1CCO[C@@H](CNC(=O)c2cc(-c3cccnc3)on2)C1
",1.8232,0.866830267103,2.897273537865232
"COc1ccc(C(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc1
",2.8089,0.798041306364,1.8759355189221465
"CCCC(=O)NCC[NH+]1CCN(c2nc3c(C)ccc(Cl)c3s2)CC1
",1.87932,0.807897835598,3.558354378105136
"CC[NH+](CC)CCNC(=O)N1CCc2cc(C)ccc21
",0.99182,0.83844216978,3.3635017844024264
"O=C1/C(=C/c2ccccc2Br)Oc2c1ccc1c2CN(C2CC2)CO1
",4.3796,0.674504667303,2.7869089284843334
"Cc1ccc(N2C(=O)/C(=C\NN3CC[NH+](C)CC3)C(=O)N=C2[O-])cc1C
",-1.88826,0.517865782297,3.998381412540585
"O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
",5.21,0.624562597387,1.6405241951008342
"CCCCOc1ccc([C@H]2[C@H](C(N)=O)C(C)=Nc3nnnn32)cc1OC
",1.6575,0.7584171229369999,3.346936895893202
"C/[NH+]=C(/NCc1cc(C(C)C)no1)N1CCN(c2ccc(F)cc2)CC1
",0.9153,0.636591024698,3.033901215035386
"O=C(Nc1ccn(Cc2cccc3cccnc23)n1)[C@@H]1CCCO1
",2.5971,0.799287634141,2.7835620937609478
"CCOCCCN1C[C@H]2CCC[NH+]2C[C@@H]1CC
",0.5545,0.6975443674390001,4.9372284536635735
"Cn1nc(C[NH+]2CCC[C@@H](c3ccn[nH]3)C2)c2c(Cl)cccc21
",1.9123,0.775152848277,4.5603186859381415
"CCOCCCC(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.136,0.8015301559970001,2.5541403238006737
"NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
",0.2407,0.852135279154,1.9653756555312984
"CC(=O)N1N=C(c2n[nH]c3c2CCCC3)O[C@H]1c1ccc(Cl)cc1Cl
",3.8344,0.835248924496,3.388068716630128
"CC[NH+]1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1
",2.8169,0.745728922714,2.8591629628117303
"Cn1ncc2c1CCC[C@@H]2NC(=O)C(=O)Nc1cccc(OC(F)(F)F)c1
",2.451,0.7986217120219999,2.9445508789112256
"CC[C@H](c1ccccc1)c1n[nH]c2c1CN(C(=O)c1ccc(OC)o1)CC2
",3.7517,0.7256256076340001,3.237110097846136
"c1ncn(C[C@H]2CN(Cc3nc(C4CC4)no3)CCO2)n1
",0.4395,0.8064339868260001,3.158454631798178
"SCC1(CN2CCO[C@H]3CCC[C@@H]32)CCOCC1
",1.9663,0.797586234633,3.8179061037895305
"Cn1ncc2c1CCCN(C(=O)Cc1cccc(F)c1)C2
",2.0767,0.851552073928,2.284236697355245
"CC(C)(C)NC(=O)N1CCC[C@H]1c1nc(C2CC2)no1
",2.592,0.8998795527169999,2.97707509008702
"Cc1cccc(NC(=O)N2CCC[C@@H]2CN(C)c2ccccc2)c1C
",4.43614,0.85677402365,2.5480830178218947
"COc1cccc(C[NH+]2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1
",2.8115,0.754016051004,3.2471284794241035
"Cn1ncnc1C[NH+](C)CC(=O)NCc1ccc2c(c1)OCO2
",-1.1251,0.741956135892,3.7237980886484383
"CSCC[C@@H](C)[NH+](C)Cc1cc(F)cc(F)c1
",2.1211,0.823834650716,4.237399355934002
"CN(CC(=O)Oc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1
",2.7052,0.606617474718,1.9821397729738328
"O=C(COC(=O)c1ccccc1Br)c1ccc(OC(F)F)cc1
",4.0902,0.534697942004,1.913543378743064
"O=C(C[C@H]1CCC[NH2+]1)c1cccc(Br)c1
",1.7477,0.839486550107,3.9362572988467104
"C=C(C)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
",3.1497,0.647873406656,2.28380918714627
"COc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1F
",1.94228,0.801351168888,3.667828149844732
"Cc1ccc(C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1
",2.4302200000000003,0.296084150454,1.9963225879559872
"CC[C@@H]1CCC[NH+](C[C@@H]2[C@H](N)C(C)(C)OC2(C)C)CC1
",1.6123,0.8331561714010001,5.4121306731900285
"NC(=O)NCc1ccc(C(=O)N2CCCC[C@H]2C2OCCO2)cc1
",1.2225,0.876618718311,2.7491037678859644
"Cc1cc(N[C@@H](C)c2ccc(Br)cc2)ncc1[N+](=O)[O-]
",4.23382,0.643059824906,2.6772101949821248
"Cc1cc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)[nH]n1
",3.22342,0.865342889145,2.6692531580287997
"CCn1nc(C)cc1C(=O)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.86992,0.7434334699840001,2.52640306115884
"COCCCN(C(=O)c1cc2ccccc2n1C)[C@@H]1CCS(=O)(=O)C1
",1.8441,0.738615410072,2.9216778235795164
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(-c2ncc[nH]2)cc1
",2.4402,0.9004108910330001,3.1996990711571254
"CC[C@H](c1ccncc1)[NH+](C)Cc1ccccn1
",1.6426,0.871022847668,4.0566481100416265
"CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)C2CC2)cnc1N1CC[NH2+]CC1
",1.4758,0.734241840846,3.0283963940977614
"CN(C)C(=O)C[NH+]1CCC[C@H](CCc2ccc(F)cc2)C1
",1.1414,0.8761283664799999,4.044458708453397
"Cc1ccoc1[C@@H](C)[NH2+]Cc1ccc(O)c(Br)c1
",2.88072,0.904840619026,3.9765526507574265
"[NH3+]C1CC(OC[C@H]2CSc3ccccc32)C1
",1.6654,0.873562388461,3.950738168341269
"Cn1cc(NC(=O)NCc2ccccc2OCc2ccccc2)cn1
",3.3208,0.7124644737379999,1.9265353246908676
"COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@@H]1c1ccc(OC)c(OC)c1
",3.90062,0.4300421763040001,3.2099193515584146
"C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N1CCC(Cc2ccccc2)CC1
",4.4951,0.57949097086,2.9465081765576304
"CC1(C)CCSC[C@H]1[NH2+]C[C@H]1Cc2ccccc21
",2.4214,0.8848722106620001,4.409677104124466
"Cc1nn(CN2CCC[C@@H](CCC(N)=O)C2)c(C)c1[N+](=O)[O-]
",1.34314,0.6369391099399999,2.9634025819522702
"COC(=O)c1ccc(/N=C2\S/C(=C\c3ccccc3OC)C(=O)N2C)cc1
",3.7156,0.578760076913,2.265735880866361
"C/C(=C\c1ccc(F)cc1)C(=O)NC1(C#N)CC[NH+](C)CC1
",0.91608,0.8279953201520001,3.7399099902258484
"Nc1ccc(Cl)c(SC[C@H]2Cc3cc(F)ccc3O2)c1
",4.1571,0.656460127796,2.8385087448533053
"CC(C)Nc1nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)s1
",2.89348,0.7351025463709999,3.4320830255253885
"CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
",3.4079,0.730541152092,1.7237039865388135
"Cc1cnc2c(c1SCc1ccc(C(F)(F)F)cc1)c(=O)n(C)c(=O)n2C
",3.25172,0.6288116880669999,2.525400355937073
"CSC(C)(C)CNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
",1.9987,0.7986907325049999,2.3762490416717643
"CCC[C@H](NC(=O)c1cc(F)ccc1O)C(=O)OC
",1.6028,0.8030809984139999,2.3880280325434238
"Cc1cc(Br)ccc1OCC(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1
",4.95632,0.622682694486,2.010104132661347
"CN(Cc1ccc(Br)cc1)C(=O)Cc1csc(Cc2ccccc2)n1
",4.6975,0.559095978355,2.068760851561258
"O=C1/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C([O-])=NC(=S)N1Cc1ccc(F)cc1
",4.2982,0.310852812392,2.735665236850018
"Cc1cc(C)n(Cc2cccc(C[NH2+]Cc3ccccc3C)c2)n1
",3.12026,0.734143847406,2.858332469541857
"O=C([O-])[C@@H](S)[C@H](S)C(=O)[O-]
",-2.917,0.476238048484,5.583810334748891
"N#C[C@H](C(=O)c1ccnc(OCc2ccccc2)c1)c1ccc(F)cn1
",3.68478,0.618417866555,2.882227944998405
"Cc1c(N[C@H](C)C(=O)Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
",3.68602,0.6325823807150001,2.57851949429584
"CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(N)s2)CC1
",0.9327,0.661613087441,2.324450860623447
"CCNC(=O)CC[NH+](C)Cc1ccc(Br)cc1
",0.99,0.8184552223270001,3.683213515280373
"CCc1cccc2c(C(=O)COc3ccc(-c4nnco4)cc3)c[nH]c12
",4.042,0.513087159019,2.423687181771353
"Cc1nc(NC(=O)Cc2c[nH]c3ccccc23)sc1SCC(N)=O
",2.69142,0.585807802196,2.4056608582886625
"COCCN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C#N)cc1
",2.704,0.770678625987,2.0577434813723383
"Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1
",2.5680400000000003,0.434713810245,2.8640633020090647
"C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(Cc3nc(-c4ccco4)no3)CC2)C1
",2.1421,0.8152630498219999,3.1117549855315385
"C[C@@H](CCn1cncn1)[NH2+]C[C@H](O)c1ccccc1Cl
",1.0071,0.8121466088570001,4.023967897068055
"O=C1[C@H](NS(=O)(=O)c2ccc3oc(=O)ccc3c2)CCN1c1ccccc1
",1.8768,0.6973790202860001,2.7150797820081305
"Cc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1C
",3.13934,0.878685414357,2.7001062199776267
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCC(=O)N2
",2.6607,0.663701916696,2.0566889125873034
"CN(Cc1ccccc1OC(F)(F)F)c1ccc(C(N)=O)cc1[N+](=O)[O-]
",3.2287,0.612861515489,2.326155863090033
"C[NH+](C)[C@H]1[C@@H](O)[C@@]2(C)CC[C@@H]1C2(C)C
",0.3165,0.637227957932,5.807076175153849
"CNc1ncccc1S(=O)(=O)N1CC[NH+]2CCC[C@@H]2C1
",-0.8251,0.800334688822,4.552011621764412
"C=CCNC(=O)NC(=O)[C@H](C)N1CC[NH+](CC2CC2)CC1
",-1.0028,0.578516565838,4.2008705640305735
"Cc1cccc(N2C(=[NH2+])NC[C@@H]2c2ccc(F)cc2C)c1
",1.7085400000000002,0.8881622182879999,3.307017617036013
"C#CC[C@@H](NC(=O)Nc1cccc2ccccc12)C(N)=O
",1.8385,0.752024170812,2.644927395393248
"CCc1onc(C)c1NC(=O)CO[C@H]1CCCC[C@H]1C
",3.0792200000000003,0.888965571514,3.332315554673608
"Cc1cnc(Cl)nc1Sc1nc(N)cc(=O)[nH]1
",1.25512,0.636435056518,3.1364256653102784
"CCN(C(=O)[C@H](C)n1nc(-c2ccc(F)cc2)ccc1=O)c1ccccc1C
",3.97192,0.650628322182,2.7424757043394177
"O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2)N1C1CC1
",4.0689,0.87284390771,2.577025152889989
"CCc1ccc(C[NH+]2CCC(Oc3ccccc3OC)(C(=O)[O-])CC2)nc1
",0.399,0.7801268661319999,3.7710969908090495
"O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)N/N=C/c1ccccn1
",4.7411,0.302339168526,2.435628978327673
"CCN(Cc1ccccn1)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1
",1.4763,0.902037817757,3.2563747134926766
"CC(C)N1C(=O)NC(=N)[C@@]12CCCC[C@H]2C(C)(C)C
",3.37237,0.73564962514,4.5687303671326385
"CC(C)[C@@H](CNc1cc(C(F)(F)F)ccn1)N1CC[NH+](C)CC1
",1.3672,0.864009514481,4.0748648219151695
"O=C(NCC1CCC1)N1CCN(Cc2nnc3n2CCCCC3)CC1
",1.6318,0.907540356871,2.4138914890744303
"Cn1[nH]c(=O)c2c(C(=O)NCC3([O-])CCC3)cc(C3CC3)nc21
",0.1518,0.859740591779,3.2667353773694376
"COCCn1c(C)cc(C[NH+](C(C)C)C2CCC2)c1C
",2.09714,0.8127729670300001,4.0204521996441285
"Cc1c(Br)cccc1CN(C)[C@@H]1CC[NH+](C)[C@H](C)C1
",2.2549200000000003,0.8972663224690001,4.523651830925365
"NC(=O)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21
",3.0294,0.72441861189,3.118624946562932
"O=C(Nc1ccc2c(c1)COC2=O)c1ccc(Cl)c(Cl)c1
",3.9161,0.824470507605,1.9734623948780623
"CC[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2nc(C)cs2)CC1
",3.25192,0.906668956211,3.0987370347535057
"C[C@@H](c1nnnn1-c1ccccc1)N1CCCN(CC(F)(F)F)CC1
",2.2933,0.844731581935,2.8777560405737894
"CN(C)C(=O)c1ccccc1NC(=O)c1cccc(OC2CCCCC2)c1
",4.3522,0.81970291477,1.96490758021964
"CC(C)C[C@@H]1CNC(=[NH2+])N1c1ccccc1Cl
",1.2794,0.86088646093,3.5692567231363475
"Cc1ccc(-c2cccc(N)c2)cc1O
",2.94982,0.687017972315,1.7807452067160057
"Cc1nc(CN2CCN(C(=O)CN3CCOCC3)CC2)nc2ccccc12
",0.91462,0.810564316248,2.20041379046509
"N#Cc1ccc2[nH]c(Cc3ccccc3)cc2c1
",3.63038,0.700962008645,2.0293297946421323
"CCC1(CC)[C@@H](NC(=O)N2CCO[C@H](c3nccs3)C2)[C@H](C)[C@@H]1OC
",3.0657,0.858411719085,4.418565747674866
"COc1ccc2sc(NC(=O)c3cccc4ccccc34)nc2c1
",4.7104,0.5639913318559999,1.8542035732207864
"O=C(C[C@H](O)c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cn1
",3.7875,0.826443903453,2.5758543070960016
"CSc1cccc(NC(=O)C[NH+](C[C@H]2CCCCO2)C(C)C)c1
",2.2094,0.751960648517,3.913687309094549
"Cc1nn(C)c(Cl)c1CS[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C
",3.69852,0.861724406212,3.4261641144100894
"COc1ccc([C@@H](C)N(C)C(=O)/C=C/c2cnn(C)c2)cc1
",2.6615,0.794477749536,2.7208564407164566
"CCN(c1ccccc1)c1[nH+]cnc(NC[C@@H]2CCCO2)c1N
",2.2268,0.856912777147,3.759527114846121
"CCONC(=O)c1cc(S(=O)(=O)NC)oc1C
",0.17742,0.7562065071199999,2.7794881203020942
"O=C1N/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)N1Cc1ccc(F)cc1
",4.3177,0.519234321928,2.2904269677395863
"Cn1ccc(NC(=O)c2ccc3ccccc3c2O)n1
",2.5312,0.748176183989,2.0378534472132994
"C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N(C)[C@@H](C)c2ccco2)cc1
",3.3110000000000004,0.7373406648659999,2.9248205343808533
"CCCC[C@@H]([NH2+]CC)[C@@]1(C)CCCO1
",1.6976,0.6991358420370001,4.738005873292144
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NCCc1ccc(Cl)cc1
",1.8932,0.862519489299,4.752256745476675
"Cc1ccc(OCCN2C(=O)/C(=N\NC(=O)Cc3ccccc3)c3ccccc32)cc1
",3.48362,0.589749885066,2.1152221651408585
"CC[NH+]1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1
",2.7460000000000004,0.884734662257,2.985247519709082
"CCC(CC)C(=O)NNC(=O)c1ccc(Br)s1
",2.7078,0.834659586807,2.3480020333455727
"CCC1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1
",2.38192,0.878689047842,2.2076065632632678
"CN(Cc1cccc(C#N)c1)Cc1cc(Cl)ccn1
",3.23868,0.843439093229,2.200707917883493
"O=C1C[C@H](c2ccccc2)N1CN(Cc1ccc(Cl)c(Cl)c1)C1CC1
",4.8889,0.64257345815,2.7759185541165863
"C/C=C/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O
",1.4938,0.5769087718770001,3.4855640228139437
"CCOCC[NH2+][C@H]1CCc2[nH]c3ccccc3c2C1
",1.6251,0.794098026514,3.8120009155427765
"CCOCC[NH+](CC)Cc1nc2ccc(N)cc2o1
",0.8513,0.583643861586,4.090908424700286
"CCC(CC)N1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1C(C)C
",2.4229,0.793257987445,3.3959734301314817
"CCOc1ccccc1NC(=O)[C@@H](C#N)Cc1ccc(O)c(OC)c1
",3.12048,0.7972879884659999,2.5812622191839143
"CC(C)N1CCN(C(=O)C(=O)Nc2ccc([S@@](C)=O)c(F)c2)CC1
",1.0542,0.834464013348,2.964677886743697
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",2.0973,0.7993894770029999,3.103117432017457
"CC(=O)Nc1ccc(NC(=O)c2cc3cc4ccc(Cl)cc4nc3o2)cc1
",4.8451,0.509576076377,2.2084937940058538
"CC(=O)N(c1ccccc1)c1nc(CN2CC[NH+](CC(=O)NC3CC3)CC2)cs1
",0.8068,0.714908577568,3.409713299649121
"CC[C@@H]1CCC[C@@H]([NH2+]CCNc2cc(C)nc3ncnn23)C1
",1.3768200000000002,0.7993444773039999,4.322483075260136
"CC(C)Oc1ccc(CCNC(=O)N[C@@H]2c3ccccc3C[C@H]2O)cc1
",2.9738,0.739520460973,2.855457463774046
"CC(C)(C)OC[C@@H](O)C[NH2+][C@@H]1CCCCC1(C)C
",1.6946,0.7944756271879999,4.453768894065294
"CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)CC1=O
",4.48782,0.653215062046,2.4809293014597458
"COc1ccc(N2CCN(C(=O)C(=O)Nc3ccccc3C)CC2)cc1
",2.2909200000000003,0.861866563592,1.859294562228733
"CC(C)C[NH+](C)[C@H](C[NH3+])c1cc(Cl)c2c(c1)OCO2
",0.5224,0.845730744716,4.819250858343459
"CCc1nc(N2CCOCC2)c2onc(-c3ccc(C)cc3)c2n1
",2.99222,0.730288123649,2.491029727066941
"CC[NH2+][C@H](c1cscc1C)C1CCOCC1
",2.10752,0.8601646196230001,4.321315425866353
"C[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1
",3.7872,0.687758537562,3.1775917025117546
"CC[C@H](Sc1nnnn1C[C@@H]1CCCO1)c1ccc(F)cc1
",3.2346,0.7522716133600001,3.21183331564475
"CC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.4313,0.840929845878,4.245245649313532
"CC[C@@H](CNC(=O)c1ccc(C=O)cc1)Oc1cccc(F)c1
",3.2256,0.785790086277,2.5188463941890507
"CNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)o1
",3.1279,0.703540484677,2.8069608770559693
"C[C@@H](O)C[C@@H](C)CNC(=O)Nc1cccc(Br)c1
",2.9776,0.77439284815,2.827788968633584
"Cc1cc(Oc2ccc([N+](=O)[O-])cc2)ncc1[N+](=O)[O-]
",2.99872,0.619847526006,2.209672159027802
"Cc1c(C(=O)[O-])cccc1N1CCC(C)CC1
",1.59482,0.7843654150339999,2.4726528338863822
"CC(C)(CO)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
",2.541,0.365804470057,5.161071866540313
"N#Cc1ccc(N2CCNC(=O)C2)c(C(F)(F)F)c1
",1.51328,0.848488023079,2.4734246831694886
"C[NH2+][C@@H]1[C@@H](CN(C)c2ccc(OC)cc2)CCC1(C)C
",2.1294,0.896448754612,3.8948288613669133
"O=C(Cn1ncc2ccccc2c1=O)NNc1cccc(Cl)c1
",2.1932,0.721980909909,2.1194488638829245
"O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccccc1[N+](=O)[O-]
",5.2774,0.465019035851,2.0728373900227983
"Cc1cnc2c(S(=O)(=O)NCc3ccc(NC(=O)c4ccco4)cc3)cccc2c1
",3.86702,0.476388615885,2.228756859214039
"Cc1cccc(NC(=O)COc2ccccc2C(C)C)n1
",3.53092,0.8921436314219999,1.8727586139132644
"O=C([O-])[C@H]([C@@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1
",-1.1763,0.660653693367,4.3638378339702655
"CCCn1c(=O)c2sc(N3CCC(C)CC3)nc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O
",3.6972,0.5496388841659999,2.6037985704817324
"C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@H](C)CO1
",-1.0419,0.752611747693,3.397501062660666
"CC[C@@H]([NH2+]Cc1csc(C(C)(C)C)n1)c1nc(C(F)(F)F)cs1
",4.1306,0.833646105262,4.246290486573094
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",2.1046400000000003,0.863465733345,2.9705778329513346
"Cc1noc(CCCNc2ccc(C#N)cc2F)n1
",2.4335,0.8353870805470001,2.3411540717296457
"CC(C)NC(=O)c1ccccc1NC(=O)CNc1ccc(C(C)C)cc1
",3.9988,0.679685902584,1.8535410279251965
"COc1ccc(OC)c([C@H]2CCC[NH+]2Cc2nc(-c3cccc(Cl)c3)no2)c1
",3.3272,0.674897881773,3.903291675129205
"CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3COCCO3)C(=O)c3ccc(C)cc3)cc2c1
",3.29302,0.604205417992,2.8842194955895426
"Cc1cc(C)cc(NC(=O)N2CCC[C@H]2c2ccccc2C)c1
",4.98086,0.798345396125,2.405744619041121
"COc1cccc(CNC(=O)CCc2c(C)n(C)c3cc(-c4ccccc4C)nn3c2=O)c1
",3.57444,0.461185398186,2.5101020875817426
"Cn1c(C(=O)N=c2[nH]c3ccccc3[nH]2)cc2cc(F)ccc21
",2.8679,0.5534815613490001,2.7592292834633447
"Cc1nc2c(sc3nc(-c4ccccc4)ccc32)c(=O)n1CC(=O)Nc1ccccc1Cl
",5.27372,0.381772953228,2.3396328126300503
"Cc1cccn2c(CC(=O)NC[C@H]3CC[NH+](CC(C)C)C3)cnc12
",0.8622200000000001,0.838794183476,4.396567663466112
"BrCCC[C@H]1CCCC[NH+]1Cc1ccccc1
",2.7991,0.7922277888320001,4.380876934529319
"N#Cc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1
",2.39128,0.802390351056,2.1041570110329104
"Cc1ccccc1NC(=O)NCCn1c([N+](=O)[O-])cnc1C
",2.2298400000000003,0.6544092369919999,2.2583125122939443
"Cn1c(C[NH+]2CCC[C@H](O)C2)nnc1-c1ccccc1
",0.0217,0.852396106383,4.1806656494064605
"Cn1ncnc1CCNC(=O)N1CCCCC[C@H]1c1ccco1
",2.2775,0.940163940541,2.9692299851101835
"Cc1csc(=O)n1CCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1
",3.4799800000000003,0.623131216121,3.230801502393009
"CCOC(=O)[C@@H]1CCCC(=O)N1c1ccc(OCC)cc1
",2.5339,0.780961204403,2.445411358887382
"O=C(c1ccoc1)N1CCC([NH2+]C2CCCCCC2)CC1
",2.1704,0.870592853439,3.383607392144328
"CC(C)[C@@]1([C@H]2CCC[C@@H](C)C2)CCC[NH2+]1
",2.5647,0.719668618955,4.867238161741535
"CN(C)C(=O)N1CCn2nc(CNc3ncnc4ccsc34)cc2C1
",1.9971,0.779508465304,2.923264697715105
"Cc1ccc(-n2cc(C)cn2)c(NC(=O)NNc2ccc(Cl)nn2)c1
",3.08114,0.61577013389,2.617876804974042
"Cc1ccc(CCC(=O)N[C@@H]2CCCC[C@H]2C)o1
",3.21552,0.876299346888,2.8107742673684597
"CCS[C@H]1CCCC[C@H]1NC(=O)N(C)C1CCC(OC)CC1
",3.6497,0.8152467204780001,3.5014361614884244
"CN(Cc1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cn1
",2.9044,0.632153730067,2.2105809702166135
"Nc1ccc2nc(SCc3cccc(O)c3)oc2c1
",3.4079,0.553062558282,2.2474332791888525
"CC(C)N(C(=O)c1c(C(=O)[O-])cnn1C)C(C)C
",0.0426,0.7789217947589999,3.0903672654567984
"CCn1cc(C(=O)N(C)C[C@H]2CCCO2)cn1
",1.154,0.7989969087000001,2.8111715758368376
"COc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F
",4.8742,0.54853725341,2.7785778567935555
"COC(=O)c1occc1CSc1ccc(Cl)cc1N
",3.5941,0.517271325202,2.3947699885172598
"COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1
",4.7735,0.417858185148,1.9559387542236009
"CCOC(=O)[C@@](O)(NC(=O)c1cccnc1)C(F)(F)F
",0.6254,0.638861110272,2.9114786631177623
"C=CCCO[C@@H](C)C(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3
",4.154,0.542406650161,4.10726735288617
"CSc1ccc(CN[C@H](C)c2cnc(-c3ccncc3)nc2C)cc1
",4.41972,0.638438258513,2.76509084555754
"Cc1n[nH]c(C)c1CCOC(=O)[C@H]1CCc2cn[nH]c2C1
",1.64044,0.844821254916,3.383891306736144
"COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cccc(C)c2)c2ccccc21
",1.41392,0.609078997588,2.21249303638613
"CN(Cc1ccccc1F)C(=O)CNC(=O)c1cc2ccccc2[nH]1
",2.6954,0.7472667361859999,2.0805407269675413
"Cc1cscc1C(=O)NC[C@@](C)(O)C(=O)[O-]
",-0.71278,0.761674417838,3.7095328649490096
"O=C1CCCCCN1CCCCCS
",2.4891,0.551131783942,2.2574805856921376
"CCN(C)S(=O)(=O)c1cnc2nc([O-])[nH]c(=O)c2c1
",-0.9679,0.812392638355,3.2420281290448782
"C[C@H]1COCCN1C(=O)NCc1cc2ccccc2o1
",2.3631,0.915064785339,2.731166876920877
"C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC
",2.99044,0.465727867949,2.514061243118171
"CCN(CC)C(=O)C[NH+]1CCCc2cc(OC)ccc2C1
",0.8947,0.8875620379510001,3.83744734324201
"CC(C)(C)OC(=O)N1CCC(OC(=O)Cc2ccc(F)cc2F)CC1
",3.45,0.763021248213,2.2390376615160097
"Cc1nncn1CCNC(=O)c1cc2cccc(Cl)c2o1
",2.4161200000000003,0.803184092695,2.606175928124477
"CO[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1ccccc1
",3.4707,0.7139592098549999,3.1422862185329516
"c1ccc2c(c1)CCN(c1nn3cnnc3c3ccccc13)C2
",2.8402,0.538374909273,2.4061899401979137
"COc1cccc(OC)c1CNC(=O)C[C@@H]1NC(=O)c2ccccc21
",2.1948,0.847605892729,2.6897116202054274
"COC(=O)COc1cc(NC(=O)/C=C(/C)C(C)(C)C)c(Cl)cc1C
",4.13112,0.613767748412,2.537147089704304
"c1ccc(-c2cc(CSc3ncnc4sccc34)on2)cc1
",4.6386,0.386129065107,2.382726154389553
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",3.03672,0.753938268037,2.849822639150986
"C[C@H](NC(=O)CC1CCCCC1)C(=O)NCc1ccc([S@](C)=O)cc1
",2.5153,0.7794490495819999,2.9813683580961747
"Cc1ccccc1C[C@@H](C)NC(=O)CN(C)CC#N
",1.4976,0.795241696902,2.6861165114852947
"COc1ccccc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)C1CCCCC1
",5.26264,0.556939331654,2.3761614042725228
"O=C([O-])Cc1cncnc1N1CCC2(CC1)OCCC[C@@H]2O
",-0.7207,0.8214286568060001,4.328828400124375
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)N[C@H](C)c1ccncc1
",3.02924,0.904366576958,3.3033467173785738
"CCS(=O)(=O)NCCN1CCCC2(C1)OCCO2
",-0.2354,0.777165384788,3.2860569584497337
"COc1cc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c1OCO2
",1.0533,0.8419722188869999,3.3531541619008465
"C[NH+](CC/[NH+]=C(\N)NC1CCCCCC1)C1CCCC1
",-0.8486,0.315930967414,4.612551227053502
"C[C@@H](SCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
",4.4974,0.552744779817,2.620796415495775
"CS(=O)(=O)N1CCc2cc(C(=O)Oc3cccc(F)c3)ccc21
",2.367,0.638514212867,2.106415974896912
"CCc1ccc(N[C@H]2CCO[C@]3(CCSC3)C2)cc1
",3.7156,0.884045206391,3.861955619879892
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
",2.0843,0.815203418971,3.0744865492311844
"CCc1nn(C)cc1/C=C(/C#N)C(=O)c1cc(C)cc(C)c1
",3.38922,0.4833279301,2.730999511032911
"Cc1ccccc1[C@H](C)NC(=O)[C@H](C)[NH+](C)Cc1ncnn1C
",0.40412,0.8284821004709999,4.13224701371365
"O=C(N[C@H]1CCCNC1=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",1.3902,0.780596207772,3.463765912531623
"COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1ccncc1
",0.2886,0.6598443898899999,4.22886813815812
"N#CCCN(CC(=O)NC1(C#N)CCCCC1)Cc1ccco1
",2.33796,0.834419232351,2.7196460666801268
"CN(CCO)C(=O)[C@@H]1CSc2nc(C(C)(C)C)cc(=O)n2C1
",0.7134,0.843035720301,3.5475836640904714
"CC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)cc1
",2.11158,0.666216500437,3.4880231793931578
"CCc1cc(CN(C)Cc2nc(-c3sccc3C)oc2C)on1
",4.20234,0.650487996191,2.8032836782992767
"N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
",5.20908,0.367181055856,3.350269240265453
"O=C(NCCc1cccc(-c2ccccc2)c1)c1cc2c(s1)C[S@](=O)C2
",4.1499,0.6937936585160001,2.9506805360915216
"Cc1nc(NC(=O)Cc2ccsc2)sc1C
",3.00264,0.902570055951,2.2230777061175626
"CC(=O)Nc1cccc(NC(=O)C[NH+]2CCC[C@@H]2C2CCCC2)c1
",1.821,0.7763770454760001,3.924371263702193
"COC(=O)c1ccc(C(=O)OC)c2nc3cc([N+](=O)[O-])ccc3nc12
",2.2644,0.308271429458,2.3696666207920285
"Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)c1
",4.69374,0.467875337005,2.812196651168863
"O=C(/C=C/c1ccc(F)cc1[N+](=O)[O-])NC[C@@H]1COc2ccccc2O1
",2.7033,0.501844491574,2.832919046869504
"O=C(Nc1ccccc1Cc1ccccc1)C(=O)N1CC[C@H](O)C1
",1.8091,0.8520506791150001,2.4597773464812835
"CCS[C@@H]1CCCC[NH+](Cc2cn(C)nc2-c2ccncc2)C1
",2.1726,0.914870397273,4.454439007407717
"FC(F)(F)COc1cncnc1
",1.4177,0.693483329013,2.420847855114131
"COCC[NH2+][C@]1(CO)CC(C)(C)OC1(C)C
",-0.0952,0.671134066207,4.7849207770369215
"O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(Cc2cccc(Cl)c2)CC1
",3.2638,0.722229696106,2.114537181771354
"CCOc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)NCC3CCCCC3)n2)cc1
",3.5665,0.774049128577,2.6402050386589444
"CN(c1ccc(S(=O)(=O)N(C)C)cc1)C1CCC([NH3+])CC1
",0.9262,0.912340767456,2.9166509078815626
"C[C@H]1CN(CC(=O)N[C@@H](C)c2ccc(F)cc2)[C@H](C)CO1
",2.1121,0.928169565972,3.0732765527218153
"CC(C)[C@@H](NC(N)=O)C(=O)N[C@@H](C)c1ccc(F)cc1Cl
",2.3492,0.7797176443359999,2.7721015815125405
"CC[NH2+][C@H](Cc1c(F)cccc1Cl)[C@@H]1CN(C)CCO1
",1.3041,0.8982891605509999,4.140137257970311
"O=C(c1cccc2c1N[C@@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21)N1CCCC1
",5.9023,0.541588583927,3.3212577026667947
"Cn1cc([N+](=O)[O-])c(=O)n(CC(C)(C)C(=O)NN)c1=O
",-1.5287,0.314918203294,3.0730262026312563
"Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1C
",2.53024,0.524584384383,2.433180971236089
"CC[C@H](C)Sc1nnc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)s1
",3.9811,0.555715903933,2.8490834959339555
"CCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1
",4.3739,0.616492702697,1.9164496381616976
"O=C(Nc1nc(-c2cccs2)cs1)c1cc2ccccc2oc1=O
",4.2303,0.53651287774,2.1764352215724365
"Cc1cccc(C)c1Nc1nc2ccccc2n2cnnc12
",3.63794,0.5958978012430001,2.284490184109835
"COc1ccc(-n2c(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)nc3ccccc32)cc1
",5.56744,0.298621137102,2.2386974595905467
"Cc1cc(N(C)C)ccc1NC(=O)[C@](C)(N)C(F)(F)F
",2.27922,0.898950125715,2.9588179613334216
"COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(=O)[nH]c2ccccc12
",4.0865,0.7195281229880001,2.009402566386738
"C[C@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1
",3.6822,0.820392320165,2.3589392907139786
"O=C([O-])Cc1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1
",-0.4392,0.795657349208,2.5213383153923825
"COc1cc([C@@H](O)c2ccc3c(c2)CCO3)ccc1Cl
",3.3652,0.923938793032,2.5625743318978405
"Cc1nonc1NC(=O)c1cnn(-c2ccncc2)c1C
",1.51944,0.789911913426,2.5005920819706318
"NC(=S)N/N=C/c1cc(Br)c(N2CCCC2)o1
",1.8094,0.509067526194,2.882097351071325
"CCC(CC)C(=O)N1CCC(NC(=O)CC2CCC2)CC1
",2.72,0.814673505042,2.223173328654981
"Cc1ncn(C[C@H](C)[NH2+]C[C@H]2CCN(c3ccc(F)cc3)C2)c1C
",2.11744,0.883737731991,3.8761294281719945
"C[C@H](CNc1ccccc1Cl)Oc1ccccc1
",4.2194,0.83545857093,2.143909917029616
"Cc1ccc(NC2=NC(=O)[C@@H](Cc3ccccc3Cl)N=N2)cc1C
",4.3284400000000005,0.865640227642,3.2233340649546265
"CCOC(=O)c1ccc(CNc2ccccc2N2CCCC2)o1
",3.6686,0.8023332178810001,2.0491900600002406
"C[C@H]([NH2+]Cc1cccc2cccnc12)c1ccc(-c2cncnc2)cc1
",3.5164,0.59034158579,3.356567925018384
"COC[C@@H](C)Cn1c(N)nc2cc(C)cnc21
",1.6044200000000002,0.879963549702,3.089905822972681
"Cc1nn(-c2ccc(Cl)cc2)c(C)c1C/C([O-])=N/c1ncn[nH]1
",1.89364,0.587414649284,3.0113338558140708
"CC1CCC(NC(=O)CN(C)C[C@H]2CC[NH+](Cc3ccccc3)C2)CC1
",1.7181,0.7847547492120001,3.96000045753704
"O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1
",4.1442,0.5122410253399999,3.1286539456696563
"CCn1c(SCc2ccccc2F)nnc1-c1ccccc1
",4.3964,0.6264179137470001,1.8586495591098318
"O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)N[C@H]1CCCc2ccccc21
",4.0587,0.427892758023,2.7353380094962207
"Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1F
",3.79662,0.730969387953,1.8013636204321701
"CCOCC1CCN(c2[nH+]ccn(CC)c2=O)CC1
",0.9352,0.808318897838,3.5601925332681073
"Cc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
",4.51772,0.379182861479,2.2441207649980117
"CC(C)n1cc([C@@H](C)[NH2+]CC(C)(C)C[C@@H](C)O)cn1
",1.8855,0.798138252804,4.555889450059435
"CCc1ncc(C[NH+](C)Cc2ccc(C(=O)OC)s2)s1
",1.7685,0.8330676801960001,4.0835507344426665
"C=CC[NH2+]Cc1nc(Cc2cccc(F)c2)no1
",1.0489,0.622170198366,3.387785544335109
"COc1cccc(C[C@H](C)N[C@@H](C)c2cccs2)c1
",4.0385,0.8277703102130001,2.7120142705722543
"COc1ccc2c(c1)[C@@H]1[NH2+][C@H](C)CC[S@@](=O)[C@@H]1C2
",0.7653,0.829135509382,4.924522309823688
"Clc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
",4.1054,0.6861826659899999,2.0538061463217208
"COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@H]3COc4ccccc4O3)o2)c1C
",3.67714,0.336401805082,3.4533782260524344
"COc1ccc(S(=O)(=O)N(Cc2ccsc2)CC(F)(F)F)c(C)c1
",3.81832,0.742998093255,2.4474036915639825
"C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2C[C@@H]1C
",3.236,0.918668812862,2.9655133580961763
"CC[NH+](Cc1cc([O-])n2nccc2n1)[C@@H](c1ccccc1)c1ccc(F)cc1
",2.1364,0.562995886805,4.2483156067531365
"C[C@H]1CCCN(C(=O)Nc2ccc(OC(F)F)cc2)[C@@H]1CO
",2.9127,0.890414131315,3.018654678349669
"CCCC(=O)NC[C@H]1CCCN(C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)C1
",3.5338,0.7774971043950001,3.224320246686993
"CO[C@@]1(C)C[C@@H](N(C)C(=O)c2cccc(F)c2F)C1(C)C
",3.2404,0.843305376224,3.5928185045894647
"COc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1F
",3.6114,0.8350796043050001,2.7651449945242206
"O=S(=O)(NCC1(c2ccccc2)CC1)c1ccc2c(c1)CCC2
",3.1854,0.903231386833,2.174900612134673
"C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)C1CC1
",3.7004,0.790331258239,2.963888124834524
"C[C@@H](c1ccco1)N(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",2.4458,0.7454925886239999,2.6888710219214804
"CCOc1ccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c(C)c1
",4.13822,0.8594544347759999,2.519932352482812
"CCNc1ncc(C(=O)N(C)Cc2nc(-c3cccnc3)no2)cn1
",1.6256,0.727468065583,2.487928159253565
"CC(C)(C)c1ccc(S(=O)(=O)n2c(C[NH+]3CCOCC3)nc3ccccc32)cc1
",1.9859,0.71287018558,3.3234236457238517
"C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C1CCCCC1
",1.4777,0.695868722131,3.1457104383990413
"O=C(CC1CCCC1)Nc1ccc2c(c1)C(=[N+]1CCOCC1)Nc1cc(Cl)ccc1O2
",4.8659,0.639448951552,2.9578070003056935
"CC(C)(C)CN1C(=O)CC[C@@H](C(=O)[O-])[C@H]1c1cccc2c1OCO2
",1.491,0.845951407454,3.806516779056405
"COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(-c3ccccc3)cs2)c1
",4.33032,0.461389854279,2.194321778096281
"Cc1cnc(C)c(N2CCC[C@@](CC3CC3)(C(=O)[O-])C2)n1
",1.23004,0.843182086611,3.6012151263647905
"O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1[N+](=O)[O-]
",4.7944,0.38913213928,2.027066198508816
"CC(C)c1nc(CNC(=O)c2cnn3cc(Br)cnc23)cs1
",3.0017,0.747606892484,2.6450154167401076
"CS[C@@H]1CC[C@H](NC(=O)COc2ccc(N3CCCC3=O)cc2)C1
",2.5925,0.856175589914,3.062697016210554
"CCS(=O)(=O)C[C@H](C)NC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",2.0411,0.8031478369699999,3.0922818140214394
"CCOc1ccccc1N[C@@H](C)[C@@H](C)C(=O)OC
",2.6948,0.7861937285430001,2.829348780250537
"COC(=O)c1c(C)oc(N)c1C#N
",0.8285,0.656483447187,2.7243225554386896
"O=S1(=O)CCCN1CC[NH2+][C@@H](Cc1ccccn1)C1CC1
",0.0016,0.792996841989,4.076727460582297
"Cc1c(CC(=O)N[C@H](CO)c2ccccc2F)cccc1[N+](=O)[O-]
",2.43462,0.6274283564800001,2.6723589518324538
"O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
",5.1521,0.408733504628,2.2584205440604883
"c1ccc(CC[NH2+]C[C@@H]2Cc3ccccc3S2)cc1
",2.5095,0.8249100991089999,3.519921245213107
"COC(=O)c1sc(SCCN2CCOCC2)nc1Cl
",2.0074,0.6134278093,2.498159199934774
"Cc1ccc(-c2nn(CN(C)CCS(C)(=O)=O)c(=S)o2)c(C)c1
",2.42333,0.741456085203,2.714011236993686
"COc1ccccc1C[C@H](O)C(C)(C)[NH+]1CCCCCC1
",1.8361,0.873954236711,3.8289730277270166
"COc1ccc(S(=O)(=O)N(C2CC2)[C@@H](C)C2CC2)c([N+](=O)[O-])c1
",2.555,0.560780258023,3.0286090481807086
"C#CCN[C@H]1CCCC[C@H]1[C@@H]1CCCC[NH2+]1
",0.8839,0.691172616964,4.874633831589668
"Cc1ccc(OCC(=O)N2CCN(CCc3ccccn3)CC2)cc1
",2.15572,0.8117829710500001,1.9004533436582007
"NC(=S)N/N=C1\C(=O)Nc2cc3c(cc21)oc1ccccc13
",2.0754,0.474568803157,2.790806873670274
"C[C@@H]1CCc2c(F)cccc2[C@H]1NCc1cc(C#N)ccc1F
",4.2496800000000015,0.882285761908,3.2927746463726555
"O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCC2)c1ccccc1Br
",4.1876,0.438567989511,2.7351000274331514
"C[C@H]1CC(C(=O)Oc2ccccc2C(F)(F)F)C[C@H](C)O1
",3.8144,0.596386923395,3.1328892443759937
"Cc1cccc(NC(=O)C(=O)NCCCC[NH+]2C[C@@H](C)C[C@@H](C)C2)c1Cl
",2.04412,0.524550775408,4.297562554379301
"CCOC[C@H]1CCCN(C(=O)Cc2ccc(C)s2)C1
",2.87412,0.823909027814,2.7478443221361832
"C[C@@H](c1ccccc1F)N(C)[C@@]1(C[NH3+])CS[C@H](C)C1
",2.3246,0.920413640762,4.485811890096963
"Cc1c(C(N)=O)sc(NC(=O)CN2CCc3ccccc3C2)c1C(=O)OC(C)C
",2.71742,0.703216712068,2.3618312676750715
"COc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1O
",3.01128,0.625988337068,3.0747462176279483
"CC(=O)c1ccccc1C(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.9417,0.810569885945,3.066690336118153
"CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccccc4)n3C)cc2C1
",4.7893,0.565513027992,2.847696940368348
"CCC(=O)Nc1ccc(NC(=O)CBr)cc1
",2.3685,0.834939235,1.7151743494742069
"COc1ccc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)c(OC)c1
",1.4738,0.8329704869760001,3.4314792807524817
"CC(C)C(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",3.029,0.8268536354709999,3.0359154438390483
"CC[C@@H](C)NC(=O)CCNC(=O)N[C@H](C)c1ccccc1Br
",3.1141,0.681420417335,2.7346150944909042
"O=C(NCCCc1ccccc1)C(=O)N1CCC[C@H]1CN1CCOCC1
",1.0586,0.617679555594,2.659947742569255
"C[C@H]1C[C@@H](NC(=O)c2ccc(NC=O)cc2)C(=O)N1c1ccccc1
",2.1787,0.823582425899,2.9776644144342037
"Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@H]2CCO[C@@H]2C)c1C
",1.31434,0.888759503888,3.2563290940000535
"CCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1
",3.275,0.8430183366339999,1.5675990050475532
"CC[NH2+][C@H](C=C(C)C)CSC1CCCC1
",2.5803,0.689696907657,4.360420805107891
"CCc1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1
",3.97202,0.847086191705,2.126082266970116
"COc1ccc(OC)c(/C=N/N2C(=S)[NH+]=N[C@H]2c2cccc(C)c2)c1
",2.17822,0.661756850291,3.6570643829356544
"COc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1Br
",3.5171,0.576121801712,1.9568499023050183
"CCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O
",3.85432,0.468781338501,1.9746388981193304
"CC(C)[NH+](CC(N)=O)CC(=O)N1CCC[C@@H](C(F)(F)F)C1
",-0.4341,0.750702003152,4.320602560533519
"COc1cc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)ccc1OC(C)=O
",3.8852,0.468947986321,1.9781490170077696
"C1CN(C2CN([C@H]3CCO[C@]4(CCSC4)C3)C2)CC[NH2+]1
",-0.3957,0.780114666153,5.367140082102559
"Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC2(CCCO2)CC1
",1.58402,0.8810471069220001,2.99144463676633
"Cc1ccccc1[C@H](O)CNC(=O)NC[C@@H](C)Oc1ccccc1F
",2.9342200000000003,0.7153654521089999,2.8574690174368342
"CCc1ccccc1N1C[C@@H](C(=O)N2C[C@@H](C)OC[C@@H]2C)CC1=O
",2.2377,0.8559885286929999,3.2860217242443484
"COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1
",4.8742,0.54853725341,2.6773745123119514
"Cc1ccsc1C(=O)NCCNC(=O)c1ccco1
",1.80932,0.825050458176,2.114582276857851
"COc1ccc(CC(=O)n2nnc3ccccc32)cc1
",2.3228,0.731429395323,1.9371248139590769
"CO[C@]1(C)C[C@H](NC(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)C1(C)C
",0.5251,0.723490377567,4.823020247603884
"Cc1nccn1-c1ccc([C@H](C)NC(=O)NCC(=O)N2CCCCC2)cc1
",2.55342,0.848360251679,2.6926238379521834
"COc1ccc(CNC(=O)C[NH+]2CCc3nc4c(F)c(Cl)ccc4c([O-])c3C2)cc1OC
",1.3755,0.587383977942,4.05131096716145
"COc1ccc(O[C@@H](C)C(=O)NNc2cccnc2Cl)cc1
",2.6542,0.629595245897,2.511758686170632
"CCc1cccc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1
",3.55762,0.873566130372,2.4499704950510903
"CCOc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC(F)F)cc2)cc1
",4.337,0.6809988217290001,3.240430592029643
"C[C@]1(C(=O)NN)NOC(c2ccc(C(F)(F)F)cc2)=C1C(=O)[O-]
",-0.5502,0.404733570881,3.9096852146372014
"CS(=O)(=O)[C@H]1CCC[C@H](n2nnc(N)c2C2CC2)C1
",1.266,0.912612582141,3.820812692662985
"O=C(c1cccs1)N1CCC(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1
",3.7815,0.781104153772,2.9101386215313703
"COc1cc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCc1c(C)noc1C
",5.77504,0.464120724078,2.233486708245911
"C[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[NH2+]1
",2.2778,0.763365630634,3.9305942036103474
"COC[C@H](C)CC(=O)N1CCO[C@H](C[NH3+])C1
",-0.8717,0.7004988630429999,3.885528604260872
"COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)cc(Cl)c1O
",4.36238,0.557955802576,2.260153083710298
"C[C@@H](NC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)c1nnc2ccccn12
",2.9936,0.7427123925300001,4.060954940905739
"CSc1nc(C2CC2)nc(C)c1C(=O)NC[C@@H](c1ccccc1)[NH+](C)C
",1.99992,0.580294384992,3.6745364065368666
"Cc1ccc(OC(=O)C2CCCCC2)cc1C
",3.78914,0.55531975387,1.774396389532864
"CCCC(=O)Nc1cccc(CNC(=O)N(C)Cc2sccc2C)c1
",4.13672,0.750579624817,2.181260686726093
"CCCCCNC(=O)[C@H](C)S(=O)(=O)c1ccc(F)c(F)c1
",2.4334,0.619912791942,2.5645230649779016
"COc1c(Cl)cccc1NC(=O)C(=O)NCCC(C)C
",2.4494,0.8202605672669999,2.052205538981182
"CN(C(=O)c1ccc(NC(=O)NCCn2cccc2)cc1)C1CCOCC1
",2.5608,0.818830967648,2.392222411542164
"Cc1cc(C)n(CCN2C(=O)c3cccc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3C2=O)n1
",1.42994,0.534530784436,3.4664949792857875
"Cc1ccc(CC(=O)Nc2ccc(N3CCO[C@@H](C)C3)cc2)cc1O
",3.10692,0.886268294135,2.520402411104669
"C[C@H](CCO)N(Cc1ccccc1)Cc1ccc(C#N)cc1F
",3.47048,0.832846107831,2.7002033172659736
"O=C(Nc1ccncc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1Cl
",4.9071,0.5130593773709999,2.1205554292780477
"Cc1ccsc1[C@H]1C(C(=O)c2ccccc2)=C([O-])C(=O)N1C[C@@H]1CCCO1
",2.61612,0.743419928448,3.5798355113299816
"C[C@H](NC(=O)c1cn(C)nc1-c1cccs1)[C@H](O)c1ccc(F)c(F)c1
",3.2787,0.7050416704629999,3.205262765229348
"C[C@@H](Nc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)NC(=O)CO2
",3.6044,0.8754842253540001,2.8823358749093777
"C=C1C=C(CO)[C@H](C(=O)NCCCC)C(=O)N1
",0.0811,0.481407622034,3.4702261744990457
"Cc1ccccc1NC(=O)N1C[C@H](C)Sc2ccccc21
",4.52772,0.8019773080399999,2.564044383659219
"CCc1c(C)noc1-c1cnc(NCc2ccccc2F)nc1-c1cnc(C)cn1
",4.51904,0.48313804437,2.7940309200369384
"CNC(=O)c1cccc(NC(=O)c2nc(C3CC3)n3ccccc23)c1
",2.8236,0.765026884981,2.219854486447499
"Cc1cc(C(=O)Nc2cc(Br)c(=O)n(C)c2)[nH]n1
",1.43162,0.889358908909,2.782409146557063
"C[C@H]1CN(Cc2sc(N(C)C)nc2-c2ccccc2)[C@H](C)CO1
",3.4853,0.838451275861,3.2705568948933674
"CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2ccc(Br)cc2c1=O
",4.3455,0.226109883037,2.7750491486856923
"CC(C)[NH2+][C@]1(CO)CC[C@@H](N2CCC[C@H](C(F)(F)F)C2)C1
",1.5161,0.834280166425,4.653024661056311
"FC(F)(F)[C@@H]1C[NH2+]C[C@H](C(F)(F)F)C1
",1.3105,0.601689552193,4.918586938380901
"CCN(C[C@H]1CCCO1)C(=O)[C@H]1CCc2cn[nH]c2C1
",1.5421,0.916421342976,3.5157996016611035
"COC(=O)c1ccc(CO/N=C(/N)C(F)(F)F)c(F)c1
",1.9634,0.304426495803,2.5681909768137885
"C[C@@H]1Nc2ccccc2C(=O)N1NS(C)(=O)=O
",0.3645,0.817503051219,3.129674000586002
"CCOC(=O)CS[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O
",2.768,0.61342921558,2.664645829660508
"O=C(Cc1noc(-c2ccc(-n3ccnn3)cc2)n1)NC1CCCCC1
",2.3087,0.7575654365860001,2.4910105084446794
"O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cn3ccccc3n2)cc1
",1.721,0.56973935172,2.231999891317029
"Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NO[C@H]2CCCCO2)cc1
",4.17482,0.632923838274,2.822535574858166
"C[C@H]1Cc2c(F)cc(F)cc2[C@H]1[NH3+]
",1.44,0.6379797779,4.1560432455547325
"CCCCN1C(=O)/C(=C2/C[C@H](c3cccc([N+](=O)[O-])c3)Sc3ccccc3N2)C(=O)NC1=S
",4.5413,0.2026056872,3.2991733967145014
"Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C
",5.49294,0.56955432419,2.6596416625756394
"C=CCSc1ccccc1C(=O)Nc1ccccc1NC(C)=O
",4.1754,0.594256073552,2.0393232049264967
"N#Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1Cl
",3.976480000000001,0.88276318787,3.8216882089472586
"CNC(=O)c1cccc(CCNC(=O)N[C@H]2CCC[C@@H]2CO)c1
",1.0489,0.6401806760859999,2.8753940546566783
"COc1ccccc1CCNC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc(F)cc3)nc21
",3.9318,0.564923955156,2.7283799810904683
"C[C@]1(C(=O)NCc2ccccc2Cn2cccn2)CC1(Cl)Cl
",3.1315,0.8403976755410001,2.896754801372193
"C[C@@H](OC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1)c1nccs1
",2.1339,0.8547048423620001,4.525955705022341
"COc1cc(C#N)cc(Cl)c1OC(=O)CCc1ccsc1
",3.81998,0.601041661137,2.3771833857515965
"CCOc1ccc(CNC(=O)CS(=O)(=O)NC)cc1F
",0.3898,0.7796651892249999,2.1731414364170782
"CC[C@H](C)N(Cc1ccncc1)C(=O)Cc1cccc(F)c1
",3.5905,0.796231297701,2.501733624135891
"CCOc1ccc(CNC(=O)CS(=O)(=O)NC)cc1C
",0.55912,0.785253387723,2.14209271846836
"CCCCS(=O)(=O)NC(C)(C)c1nc(C)c(C)s1
",2.71454,0.8719313068819999,2.8519876027513256
"O=C(C[C@H](O)c1ccccc1)Nc1cccc(-n2ccnn2)c1
",2.3295,0.758830141022,2.638251110253698
"O=[N+]([O-])c1ccc([C@H](Nc2nccs2)c2ccc3ccccc3c2O)cc1
",5.1116,0.357785673842,2.8077177901538306
"COCOc1cc(O)c2c(=O)cc(-c3ccc(Cl)cc3)oc2c1
",3.8017,0.7134508002169999,2.3003210747489806
"COc1ccc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)cc1F
",1.7871,0.480285899117,2.1420210494944487
"CC[C@@H](C)N(C)C(=O)NCCc1csc(-c2ccccc2)n1
",3.7925,0.8541364704269999,2.634993921902641
"COc1ccc(F)c(N[C@H]2CCCS(=O)(=O)C2)c1
",1.8234,0.918705566625,2.6614366507574267
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc4ccccc4s3)C2)cc1
",3.3443,0.6569447806700001,2.479064748696377
"CON(C)C(=O)c1cccc(C#N)c1
",1.19168,0.666159910868,2.123755889335863
"Cc1ccccc1CN(C)C(=O)C[NH+](C)Cc1nccn1C(F)F
",1.2599200000000002,0.8362340847509999,3.8141883224618236
"CCc1ccc([C@H](C)[NH2+][C@@H]2CCN(C)C2=O)s1
",1.1656,0.869713367738,4.398081281501495
"CC(C)c1ccc([C@](C)(O)[C@@H](F)C(=O)[O-])cc1
",1.1055,0.866868073739,3.5245264310328164
"CCN(Cc1sc(N(C)C)nc1C)[C@H](C)CS(C)(=O)=O
",1.77252,0.7721440655149999,3.344195789387721
"CCCNc1cc(C)ccc1C(=O)N[C@H](C)C(C)C
",3.59122,0.801792160439,2.3997646841271334
"COC(=O)C1=C(C)N=C(c2cccs2)[C@@H]1[C@H]1C(=O)Nc2ccc(C)cc21
",3.65832,0.820706093712,3.4778418484748697
"CNC(=O)c1nn(C)c2c1C[C@@H]([NH+](C)CC(C)C)CC2
",-0.1923,0.8286475858600001,4.49465291731097
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1cc2ccccc2[nH]1
",3.8103,0.52165759951,2.337132985643517
"Cc1ccc(-c2cncc(C#N)c2)cc1C(=O)[O-]
",1.2922,0.797133314203,2.6353366567611456
"CCO/C([O-])=C(\C(C)=O)S(=O)(=O)c1ccc(C(C)(C)C)cc1
",1.9127,0.6134484585559999,2.9517184988871623
"C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)COC2)c1ccc(C(F)(F)F)cc1
",3.5515,0.783883778281,2.76044503275738
"Cc1ccccc1C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCOCC1
",3.24832,0.890640342312,2.908559223568414
"CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccco1
",2.4895,0.8585335469390001,2.3086373150470383
"CC(C)OP(=O)(OC(C)C)[C@H](O)c1ccc(C(C)C)cc1
",4.8439999999999985,0.699445820862,3.006113684358522
"CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1(c2ccncc2)CC1
",3.0757,0.6956484645640001,2.7011770084658835
"Cc1c(S[C@H](C)C(C)C)nn2c(C(F)(F)F)nnc2c1C
",3.89654,0.778771642853,3.686435642400479
"O=C1O[C@@H](C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)Cc2ccccc21
",0.7317,0.806285422316,4.329218178858352
"C[C@@H](Oc1ccccc1)C(=O)Nc1cc(C#N)cn1C(C)(C)C
",3.52078,0.917439103924,2.903308777959128
"BrCc1ccc(C(Br)Br)cc1
",4.3699,0.670482630482,2.4419341824510763
"Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C)CC2=O)cc1Cl
",3.94844,0.88650434108,2.3194669885718344
"CC1(C)CCC[C@@H]1n1c(C2CCCC2)[nH+]c2c1CCNC2
",3.3567,0.8719707998909999,4.353811508501591
"C[C@H](CN1CCOCC1)NC(=O)c1ccncc1Cl
",1.1855,0.912861558757,2.5833417580336206
"C#CCOc1ccc(C(=O)N2CCCc3ccccc32)cc1
",3.2916,0.798207273268,2.032583212955989
"CC[C@H](C)C(=O)NCC1(c2ccc3c(c2)OCO3)CC1
",2.6092,0.895647454162,2.8066337014756333
"CC1(C)CCCc2cc(C#N)c(Cl)nc21
",3.22058,0.620127231867,2.94169334394463
"CCOc1ccc2nc(N[C@H](C[NH+](C)C)C(C)C)sc2c1
",2.276,0.825661973141,3.6311084950650563
"Cc1ccc(-c2n[nH]cc2CN2C[C@@H](C)OC[C@@H]2C)cc1
",2.99432,0.932622333539,3.455265357736317
"CC(C)[NH+]1CCC([NH+](C)CC2CC[NH+](CCc3cccc(F)c3)CC2)CC1
",-0.3665,0.5943307104469999,5.553300361428709
"O=C(Cl)C1=Cc2ccccc2CC1=O
",1.9606,0.5229753361689999,2.6152119466388832
"O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(F)c(F)c1
",2.2763,0.5833373181620001,4.0369023189190845
"Cc1cc2nc(C)c(=O)n(CCC(=O)Nc3cccc(C)c3C)c2cc1C
",3.9674,0.736465819391,2.1641405148525745
"CCCn1nccc1NC(=O)c1cnc(Oc2ccccc2)cn1
",3.1277,0.743453777943,2.315369507286721
"CCOc1cc(/C=C(\Cl)C2=NC(=O)C3=C4CC[C@@H](C)C[C@@H]4SC3=N2)ccc1OC
",5.2428,0.616847131296,4.108143319238132
"COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cn1
",3.7967,0.616149501603,1.9433921600472777
"Cc1ccc(N2CC[C@H](C(=O)N[C@H](c3ncc(C)s3)C3CC3)C2=O)cc1
",3.3803400000000003,0.8061170558390001,3.3871723015834045
"c1cc2c(cc1-c1noc(C3CCC3)n1)nnn2CC[NH+]1CCCCC1
",1.8176,0.762504280931,3.5852342846684566
"C[C@H]1CCN(C(=O)c2csc(Br)c2)C[C@H]1O
",2.3535,0.8658499891329999,3.2304387441210114
"COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N32)c1
",3.9075,0.644186956044,3.2492410452114964
"CCC[C@@H](C(=O)Nc1cccc2cn[nH]c12)[NH+](C)C
",0.8146,0.757812344356,3.7975967169112206
"CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccs3)CO[C@H]12
",0.3073,0.799424920293,3.886548181344416
"CCC[NH+]1CCN(c2ccccc2C[NH+]2C[C@@H](C)[C@H](C(=O)OC)C2)CC1
",-0.3747,0.7040019457800001,5.312965776832523
"Cc1nc(C[NH2+][C@H](C)Cn2c[nH+]c(C)c2C)c(C)s1
",1.14448,0.888373607044,5.174315623911332
"Cc1cc(C)cc(NC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
",2.27254,0.8012774826669999,1.8632914213254832
"CC(C)CNC(=O)c1ccc(NC(=O)C2[C@H]3CCCC[C@@H]23)cc1Cl
",4.1005,0.8095876658750001,3.0534166725795977
"C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1[C@H](C)CCC[C@H]1C
",3.7605,0.738052035439,3.4908109738007638
"Cc1noc(C)c1COc1ccccc1C(=O)NNc1ccccc1
",3.62734,0.654483392087,2.044343543868949
"Cc1ccc(Cl)cc1OCc1nc2c(N)cccc2o1
",3.95082,0.716019490427,2.289238872314515
"Cc1nc(C(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cs1
",2.97772,0.86050433906,2.547098543290975
"C[C@]1(Cn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)CCCO1
",4.57479,0.785846215078,3.4866356138633243
"C[C@H]([NH2+][C@H]1CCC[C@@H](C)[C@H]1C)C1CC[NH+](C)CC1
",0.6877,0.752417285627,5.941507431995634
"CC[C@@H](C)C[NH+](CC)C[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O
",2.7606,0.7658006375540001,4.940183854703479
"COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2cccc(C)c2)cc1OC
",3.64722,0.804213458156,2.3483916282402486
"CCCNC(=O)Cc1csc(Nc2ccccc2)n1
",2.9554,0.843895555396,1.8787681043636777
"Cc1nn(C)c(Cl)c1C[NH+](C)CC1CCCC1
",1.58682,0.876302187597,4.064371616753369
"COc1ccccc1CNC(=O)[C@@H]1Cc2ccccc2S1
",3.0284,0.932493531189,2.4882352159416925
"CCC[C@@H](O)c1ccn(C[C@@H]2CSc3ccccc32)c1
",4.2111,0.855415872052,3.675395622881261
"Cn1cc(COC(=O)c2ccc(Br)cc2F)cn1
",2.6787,0.8151335919380001,2.132616041376531
"CC[C@H]1CSC(N[C@H](C)COC)=[NH+]1
",-0.4271,0.6754875965230001,5.0386691796206655
"COc1cccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cccc3ncccc23)c1
",4.5484,0.456665095593,2.6246245858471777
"NC(=O)C(NC(=O)C[C@H]1C=CCC1)C(N)=O
",-1.2019,0.424694873191,3.259069793137101
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)[C@@H]1CCCN1C(=O)c1ccco1
",0.9182,0.799719916626,3.8109046800944704
"CCOc1ccccc1NC(=O)c1cc2sccc2n1CC
",4.3737,0.7273758187029999,2.110055225318625
"COCCCNC(=O)N(C[C@@H]1C[C@H]1C)C(C)C
",2.0989,0.697445837891,3.0813790883754737
"CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCC1
",3.0783,0.726806678281,2.366392850263884
"O=C(Nc1cc(Cl)ccc1Cl)c1ccnc2ccccc12
",4.7939,0.705438425057,1.7217274665860156
"Cn1cc(S(=O)(=O)/N=C(\[O-])c2ccccc2Cc2ccccc2)cn1
",1.5067,0.518081917809,2.690469654378159
"C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1
",2.6349,0.761133553387,2.685801944896415
"O=c1c2oc3nc4c(cc3c2ncn1CCc1ccccc1)CCCC4
",3.6592,0.553265915258,2.506904814138986
"CC(C)(C)C[C@@H]1CCC[NH+]1Cn1nc(-c2cccnc2)n(C2CC2)c1=S
",3.25199,0.805975749356,4.500264609275712
"COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1
",2.16614,0.727577383686,2.3851937794804763
"Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)c2)no1
",4.32822,0.6351777452690001,2.434432698425944
"CC(=O)NC1CC[NH+](C[C@H]2CCCN(S(C)(=O)=O)C2)CC1
",-1.1586,0.723835195115,4.149212473844897
"COC(=O)c1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Cl
",2.7824,0.834071307879,1.755396354285878
"COC1CCN(Cn2nc(Nc3cccc(F)c3)sc2=S)CC1
",3.62509,0.809387430276,2.5264208918549507
"Cc1nccn1-c1ccc(C(=O)/C=C/C2=Cc3ccccc3OC2)cc1
",4.39562,0.49925650252,2.571675238451516
"Cc1cc(-c2nc3ccccc3[nH]2)ccc1-n1cnnc1
",3.11902,0.60320585915,2.3476537941294406
"CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CN2CC[NH+](C)CC2)c1
",0.7043,0.839632736974,3.812967204250022
"CCN(CC(C)(C)O)C(=O)CSc1nnc(C)n1-c1cc(C)ccc1C
",2.90406,0.7462433544879999,2.5699510279252
"C[C@H](Cc1cccs1)N(C)C[C@](C)([NH3+])C1CC1
",2.0215,0.830052605045,3.965807048241694
"CCOCCn1c(COc2ccc(C)cc2C)nc2ccccc21
",4.26864,0.58422182673,1.9983699277358369
"CN(C)C(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
",3.6937,0.846047692993,1.803687128743064
"CN1C(=O)COc2ccc(NC(=O)CCCC(C)(C)C)cc21
",3.1967,0.915221831648,2.28858951103291
"Cc1ocnc1C(=O)N1CC[C@]2(CCC[NH+](CCC3CCCCC3)C2)C1
",2.46442,0.896791623829,4.868183649913888
"Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)o1
",3.94692,0.496448824358,2.6736891086173493
"O=C(NCCc1ccco1)c1cc2c([nH]c1=O)CCCC2
",1.8192,0.906085324584,2.3829629142531026
"Cc1ccnc(NNC(=O)c2cccc(OCc3c(C)noc3C)c2)c1
",3.33076,0.64958547463,2.3151436266777985
"CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(Cl)cc2)S1
",3.625,0.712164939578,2.8979523783828234
"C[C@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1CC(=O)[O-]
",-0.0675,0.7280772636480001,4.0306440293690935
"Cc1c(Cl)cccc1NC(=O)C[C@@H]1SC(NC[C@@H]2CCCO2)=NC1=O
",2.74362,0.815035351137,3.164640145745146
"CC(=O)c1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cc1C
",4.30402,0.8112554718780001,2.8730518467202266
"CC[C@@H]1CN(C(=O)NCCCCn2cc[nH+]c2)CC[C@H]1c1ccccc1
",3.3077,0.7479488410690001,3.880774708549184
"Cc1csc(N(C(=O)c2cccc(NC(=O)CCn3cc[nH+]c3)c2)c2ccccc2)n1
",4.07442,0.460200148405,3.102269857448551
"Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1F
",3.94552,0.613812510413,3.250177686366234
"CC1CCN(C(=O)CSc2nc3[nH]cnc3c(=O)[nH]2)CC1
",0.9968,0.6605453918,2.7444136204321694
"N=C1/C(=C/c2ccc(O)c(Br)c2)C(=O)N=C2SN=C(SCc3ccccc3)N12
",4.66477,0.477851267999,2.9056133138934315
"C=CCN1C(=O)N[C@H](c2cc(OC)ccc2OC)C2=C1CN(Cc1cccnc1)C2=O
",2.6476,0.6940677524259999,3.107340690605672
"CC(C)CN1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1
",3.8068,0.5198317622959999,2.412678863984027
"CC(C)(C)N1CC(=O)Nc2cc(Br)ccc21
",3.0061,0.785153748805,2.5749187794628217
"O=c1c2ccccc2ncn1CN1CCN(c2ccccc2Cl)CC1
",2.8296,0.719993628397,2.052677579696136
"CCN(C(=O)CN1CCN(c2ncccn2)CC1)[C@H]1CCOC(C)(C)C1
",1.4047,0.798403773562,3.0401978410482995
"CC[C@H](c1ccncc1)N(C)C(=O)Nc1c(C)nn(CCOC)c1C
",3.15634,0.8249073794930001,3.0441844074304503
"C[C@@H](C(=O)/N=c1\[nH]ccs1)[NH+]1CCCC1
",-0.4293,0.733016803232,5.564954615483562
"COC(=O)c1cccc(CCNS(=O)(=O)c2cc(F)ccc2Cl)c1
",2.7867,0.7876014546879999,1.944160776017989
"O=C(N[C@H]1C[C@H]2CCCc3cccc1c32)N1CC[C@H](Oc2cccnc2)C1
",3.8092,0.874557083099,3.5607651805998164
"[NH3+]C[C@H]1CCO[C@H]1c1cc(Br)c(Br)o1
",2.1241,0.908586246284,4.7595632697418475
"C=CCOc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2CCOC)cc1
",3.6384,0.752987189307,2.954971021921482
"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](O)C2)o1
",0.9533,0.872008831137,2.9244621517045517
"COCC[C@H](C)C(=O)Nc1ccc(-c2ncc(C(C)C)o2)cc1
",4.0761,0.804863648279,2.799271449662424
"Cc1ccccc1-n1c([S-])nnc1[C@H](C)Cn1nc(C)c(Br)c1C
",3.86106,0.599123596994,3.5740561546296563
"C[C@H]1CCCCN1C(=O)Cc1cccc(OCC#N)c1
",2.53248,0.844598938072,2.546821295460594
"Cc1ccc(NC(=O)OC(C)(C)C)c(OCc2nsc(N(C)C)n2)c1
",3.83852,0.8413455709550001,2.556310059706055
"CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
",2.92322,0.705601093536,2.1981205193447937
"CCCCN(C)C(=O)C(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl
",2.6752,0.768505592781,2.1510638136054023
"CSc1nc2nnc(C(=O)[O-])c([O-])n2n1
",-2.3217,0.553314335875,3.945671205107857
"CCc1ccc([C@@H]2COCCN2C(=O)Nc2cccc(-c3nnco3)c2)o1
",3.4974,0.740484151692,3.181353667616193
"COCC[NH2+]C[C@H](C)c1ccccc1Cl
",1.6533,0.742864627466,3.758258167745253
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NC[C@H](O)c1ccco1
",2.21542,0.582013137509,3.0744055509760027
"O=C(Cc1ccc2c(c1)OCCO2)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1
",2.863,0.609721418344,2.7699637490849014
"CNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1
",3.4672400000000003,0.662077263737,2.4909546520667116
"Cc1ccc(-c2nc(CNC(=O)Cc3cccc(C)c3)co2)cc1
",3.81734,0.753413294013,1.9991826367659389
"COCc1cc(C(=O)N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)ccc1F
",4.1294,0.8020303369220001,2.943485281173098
"O=C(NCc1ccc(F)cc1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1
",3.9929,0.576465981964,2.868799728091938
"COCc1c(C(=O)N(C)C[C@@H]2CCC[NH+](C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1
",1.84232,0.592273234992,4.3279690249240925
"c1cc(C2CC2)ccc1C[NH+](CC1CC[NH2+]CC1)C1CC1
",1.0847,0.791387032176,4.833932567770192
"COc1cccc(Nc2noc3c2CN(C(=O)c2ccc(C(C)C)[nH]c2=O)CC3)c1
",3.437,0.656815829013,2.8079035350006354
"CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2ccc3ccccc3c2)CC1
",2.4149,0.796104255408,3.6612255914618337
"Cc1cn2c(=O)c(C(=O)N3CCO[C@@H]4CCCC[C@@H]43)cnc2s1
",1.84802,0.804111501593,3.4766027690192414
"COCC[NH2+]C[C@](C)(O)c1ccc(Cl)c(OC)c1
",0.7659,0.734331018937,3.770051620930112
"Cc1ccccc1Cc1nc(CSCC2CCOCC2)no1
",3.62862,0.792706409736,2.534336374938235
"Cc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1
",4.13502,0.799336254003,1.5726156101911837
"CCN(C[C@@H]1CCCO1)C(=O)Nc1ccccc1S(=O)(=O)C(C)C
",2.9015,0.8450778466619999,2.7560757350492366
"COc1cccc(COC[C@@H](O)CN2C[C@H](C)OCC2(C)C)c1
",2.072,0.836024880141,3.334415356431828
"CC[NH+]1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5c(OC)c(OC)ccc5c(n2)c34)CC1
",1.9697,0.408008072059,3.4777474474047114
"CCc1nn(C)c(OC)c1CN1CC[C@@H](c2ccccc2OC)C1
",2.9892,0.808412448228,2.8693734314704624
"CC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1
",1.1716,0.659919449738,3.8121482470760237
"CC(C)[C@H](OC(=O)[C@H]1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1
",3.3804,0.7538300975259999,3.2710199259095507
"O[C@@H](C/N=C/c1ccc(Cl)cc1)c1ccccc1
",3.4925,0.819214004107,2.480456662591747
"CC[C@](C)(NC(=O)[C@H]1CNCc2ccccc21)C(=O)[O-]
",-0.0918,0.8289456697769999,3.7054940361920887
"CO[C@]1(C)C[C@H]([NH+](C)Cc2ccc(O)cc2O)C1(C)C
",1.3161,0.788169047675,4.743154738391257
"COc1ccc(N[C@@H]2CCCC[C@H]2[C@@H]2CCCC[NH2+]2)cn1
",2.1768,0.8962315911609999,4.266690953337884
"Cc1noc(C)c1N(C)C(=O)C1=NN(c2ccccc2)C(=O)CC1
",2.43724,0.8673624604090001,2.6320447442885264
"C1CC[C@H]([C@H]2CCCO2)[NH2+]C1
",0.2813,0.5932776521199999,4.863274521153825
"Cc1c(C(=O)N2CC[C@@H](c3ccccc3)C2)sc2nc[nH]c(=O)c12
",2.92272,0.773724290155,2.790810791297337
"O=C1N[C@@H](c2cnc(-c3cccnc3)s2)Nc2ncccc21
",2.4542,0.759520939054,3.3460990908280097
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(F)cc2)NC(=S)N1
",3.87404,0.695910030003,2.622638329613789
"O=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc2c(c1)OCO2
",1.6231,0.8099160149619999,3.0746414587928834
"C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)N1CCCCC1
",4.5272,0.704882732983,2.6623818754515116
"C[C@H](NC(=O)[C@@H]1CCc2cn[nH]c2C1)c1ccc(-c2cccnc2)cc1
",3.454,0.743770133636,3.146744546605865
"C[C@]12CC=CC[C@]1(C)C(=O)N2
",1.2312,0.414130227823,4.539563612062916
"Cc1noc(C)c1-c1ccccc1
",2.95844,0.655944295445,1.7398879828570577
"C[C@@H]([NH2+]C[C@H]1CN2CCCC[C@@H]2CO1)c1ccc2ccccc2n1
",2.1125,0.93927862106,4.08906191440945
"O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",3.6292,0.541608816899,1.9818733302590736
"CC(C)c1[nH+]ccn1CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",3.3505,0.712859617991,3.467949451521592
"Cc1ccc(C)c(OCc2cc(=O)n3ccsc3n2)c1
",2.95184,0.7363034729539999,2.2218591152294955
"CCC(=O)N1CCC([NH+]2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)CC1
",2.7805,0.8769750873209999,4.18494255119758
"CC(C)NC(=O)c1cccc2c1N[C@@H](c1ccc3ccccc3c1)[C@@H]1CC=C[C@H]21
",5.8045,0.552323575317,3.3453106237995023
"CCC[C@H]1C[NH+](Cc2ccc(S(=O)(=O)NC)cc2)C[C@@H]1NC(C)=O
",-0.0858,0.659998317899,4.331501183590974
"Cc1nnsc1C(=O)Nc1ccc(C[NH+]2CCS(=O)(=O)CC2)cc1
",-0.08788,0.811984917293,3.603355202180064
"CCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(=O)n(C)n1
",1.4725,0.830062328455,2.8732862680927496
"CSCC(=O)NNC(=O)c1nn(-c2ccccc2F)c2c1CCC2
",1.6241,0.8307056507080001,2.440540948786399
"CC[NH2+][C@H](C)c1sc(N(CC(C)C)C2CCCC2)nc1C
",3.50082,0.8170242652940001,3.946168176762668
"CC[C@@H](C)C1([NH3+])CCCCC1
",1.9773,0.636306225349,4.077026484139666
"C[C@@H](CNC(=O)N1CC[NH+](C2CC2)CC1)Oc1ccccc1
",0.5264,0.8498075823379999,3.839639614919303
"O=C(C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1)Nc1cccc2ccccc12
",2.3947,0.609629030709,2.919320717088324
"CC(=O)Oc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1
",3.7191,0.525070617023,1.980936176588344
"CCOC(=O)c1sc2ncn3nc([C@@H](C)Cn4cc(Br)cn4)nc3c2c1C
",3.58682,0.422385835108,3.4249081825549514
"O=C(NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1)c1cc[n+]([O-])cc1
",3.4354,0.54000394348,3.2452113296137886
"O=C(Nc1cnc2ccccc2c1)c1cc(F)cc(F)c1
",3.7653,0.7551396939499999,1.8625913127398623
"CCCC(C)(C)[NH2+]Cc1cnc(-c2ccccn2)s1
",2.8472,0.874940220797,3.4120745845501586
"CS(=O)(=O)N[C@H]1CCN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1
",2.0578,0.6917964184729999,2.796464461735868
"C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1cccc(C[NH+](C)C)c1
",-0.7586,0.686919811478,4.8204444108722075
"CN(C)C(=O)[C@@H]1CCCN(C(=O)c2cn(C)nc2C(C)(C)C)C1
",1.658,0.839425364612,2.975092528634681
"CCOC(=O)CNCc1cc(Cl)ccc1[N+](=O)[O-]
",1.9009,0.488808061803,2.0993642485978814
"C[C@H](OC(=O)c1cn(C)nc1-c1cccs1)c1cccnc1
",3.4616,0.677280721391,2.8874967577764448
"CC[C@H](Sc1ccccc1)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",3.3801,0.742683597105,3.0198955587516134
"Cc1ccccc1CCNC(=O)[C@H](C)[NH+]1CCC2(CC1)NC(=O)N(C)C2=O
",-0.35868,0.6391712312460001,4.334576411369048
"C[C@H](NCCc1n[nH]c(-c2ccco2)n1)c1ccccn1
",2.353,0.726312387632,3.083598304254754
"C[C@@H](C(=O)Nc1ccccc1OC(F)F)[NH+](C)Cc1nc2ccccc2s1
",2.9396,0.644225763739,3.6988950675632215
"CCc1ccc(Cl)c(CC)c1NC(=O)c1cccc(CS(C)(=O)=O)c1
",4.2617,0.7819046283230001,2.159809154728679
"COc1ccc(-c2csc(NC(=O)COc3ccccc3[N+](=O)[O-])n2)cc1
",3.7444,0.476513029761,1.9782592285712857
"CCc1nnsc1C(=O)NC[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.3254,0.8395049891840001,4.136571684151309
"CC(C)(C)OC(=O)NCc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1
",4.061,0.731299841506,2.0005162910149843
"CC(C)(C)NC(=O)[C@@H]1COc2ccccc2O1
",1.7411,0.8123262855969999,2.555839047195267
"Cc1ccc([C@@H](C)NC(=O)N(CC[NH+](C)C)Cc2cccnc2)cc1F
",1.94642,0.798371070551,3.4492210219214816
"C/C(=N\NC(=O)[C@H]1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1
",2.275,0.52293033344,2.7430466147883092
"C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)CC[NH+]1Cc1ccccc1
",1.74,0.856701902438,4.010428558947105
"C[NH+](CC(=O)N1CCC(C(=O)N2CCCC2)CC1)[C@@H]1CCSC1
",-0.1324,0.799692995703,4.030234936851408
"CCCCn1c(N)c(N(CC)C(=O)[C@@H]2C[C@@H]2C)c(=O)[nH]c1=O
",0.9278,0.827953590006,3.244283821281355
"Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1
",3.52052,0.6240142108969999,2.7044893794753726
"CCCCN(c1ccccc1)c1nc(Cl)ncc1C
",4.37662,0.7264995501729999,2.3782258666014418
"CCc1cccc(C)c1NC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",4.3358,0.776455341801,2.4437160062011234
"CC(C)(C)C1CC[NH+](c2ncc(N)cc2Br)CC1
",2.3988,0.836266664774,4.150502396164598
"CC(C)CC[NH+]1CCC(CNC(=O)[C@]2(C)CC2(Cl)Cl)CC1
",2.0275,0.718691133441,4.50236894409878
"COc1ccccc1CNC(=O)CCn1c(=O)sc2ccccc21
",2.7781,0.744840365947,2.004103038103729
"CC[C@@H]1NC(=O)[C@@H](C(C)C)N(CC2C(C)(C)C2(C)C)C1=O
",2.4302,0.865377271557,3.7830582459801487
"CCSc1nnc(NC(=O)/C=C/Sc2ccccc2)s1
",3.8946,0.480058532156,2.5278041243039056
"O=C(NNC(=O)c1cc2ccccc2cc1OC(F)F)c1cccnc1
",2.911,0.6978717176450001,2.1511284499626218
"O=C(c1ccc(NC(=O)N2CCCCc3ccccc32)cc1)N1CCC([NH+]2CCCCC2)CC1
",3.7348,0.710841659145,3.171440630884555
"COc1cccc(C(=O)Nc2cccnc2-n2cccn2)n1
",1.9232,0.7995878934020001,2.283404126417526
"CCn1c([O-])c(C(=O)NCc2ccccc2OC)c(=O)c2ccccc21
",2.0336,0.7659836970199999,2.407519900422564
"N#C/C(=N\c1ccccn1)N1CCCCC1
",2.12108,0.5332211210059999,2.8228512576723923
"CCOc1ccccc1CCNC(=O)N(C)Cc1c(C)noc1C
",3.07424,0.836318099362,2.213520978502073
"C[C@@H]1CN(C(=O)N2CCC(CC(=O)[O-])CC2)C[C@@H](C)S1
",0.7842,0.768305309377,3.8220081620662163
"CCCCn1c(N)c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc21
",4.5502,0.469001985355,2.256185218092124
"Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1
",1.24652,0.654983245431,2.3923525387820157
"CCn1c(C#N)ccc1Cn1cc[nH+]c1
",1.04358,0.741643642447,4.291250471218944
"COc1cccc(C(=O)Nc2ccccc2Sc2nccn2C)c1F
",3.9713,0.724619880149,2.2196380184084963
"CCC(=O)Nc1nc(Sc2ccc(C)cc2)ns1
",3.34622,0.914929109139,2.347555697485129
"CCCCn1ccc2nc3ccn([C@H]4C=CN=N4)c(=O)c3cc2c1=O
",2.9896,0.6803477001029999,3.6223793070960006
"O=C1CCN(c2cc[nH+]c3ccc(Cl)cc23)CC1
",2.4766,0.789799699737,3.4674515206664718
"COc1ccc2cc([C@@H]3CN(Cc4c[nH+]cn4CC(C)C)CCO3)ccc2c1
",3.6935,0.6367256245840001,3.6194952309666366
"O=C(c1ccc(-n2cnnn2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
",-0.3928,0.7453655153409999,2.845803329613789
"CCCCN1C[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1=O
",2.49032,0.643097645963,2.527238448288797
"CC(=O)c1ccc(Oc2ccc(C(=O)NCC3(CO)CC3)cc2)cc1
",3.1838,0.74876059525,2.0432540933195007
"O=C1NC(=O)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1
",2.5589,0.7203933426420001,2.6967081532498494
"COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)cc3)c3ccccn23)cc1OC
",4.330419999999998,0.426442050886,2.266623280857475
"CN1CC[NH+](C)C[C@H]1c1nc(Cl)c(Br)c(C2CC2)n1
",1.2711,0.8284692132670001,4.781493461893755
"NC(=S)N1NC2(C[C@@]1(O)C(F)(F)F)C1CC3CC(C1)CC2C3
",1.8861,0.593966725936,5.743832581952269
"[NH3+][C@]1(C(=O)[O-])CC[C@@H](Sc2ccc(Cl)c(Cl)c2)C1
",1.3686,0.926703753065,4.3914096907685884
"Cc1cc(F)ccc1-c1ccc(C[NH+](C)[C@H](C)CS(C)(=O)=O)o1
",1.84192,0.878814925687,4.011237688938032
"Cc1ccccc1-c1noc(=O)n1Cc1cccc(C(N)=O)c1
",1.95892,0.801613010601,2.1465797729738334
"O=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)nc2ccccn12
",2.7573,0.587206150427,2.4610470060392764
"CC[C@@H](C)NC(=O)[C@@H](C)[NH+](C)Cc1sccc1C
",1.37442,0.8120789605959999,4.396020606292169
"CCOC(CNC(=O)[C@H](C)[NH3+])OCC
",-0.8679,0.5559211347190001,3.714085111912953
"O=C(COc1ccccc1)N1CCN(c2ccc(Cl)cn2)CC1
",2.4626,0.8625883884990001,1.833392585832616
"O=C(c1ccc(-n2cnnc2)cc1)N1CCN([C@@H]2CCC[C@H]2O)CC1
",0.9385,0.912518712065,3.1104905709518125
"Fc1cc([C@H]2OCC[C@H]2Nc2ccc3nccn3n2)ccc1Cl
",3.4639,0.7804991675570001,3.557086309359498
"Cc1cccc(NC(=O)C(=O)NCCC[NH+]2CCCCC2)c1Cl
",1.16202,0.56412291235,3.4555440333288634
"C[C@H]1Oc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2NC1=O
",3.0763,0.901375650336,2.7130422097510056
"C[S@](=O)C[C@H](NC(=O)C[C@@H]1CCCO1)c1ccccc1
",1.7915,0.876522520469,3.303312220630964
"COCc1cc(C(=O)NCc2ccc(Cl)cc2)ccc1F
",3.5555,0.895080795234,1.7357427077854943
"O=C(NCCc1ccsc1)[C@@H]1CC=CCC1
",2.7631,0.79436160287,2.808631251668672
"NC(=O)CONC(=O)c1c[nH]c2ccc(F)cc12
",0.4537,0.702486182789,2.4274089644534538
"NNc1c(F)cc(F)cc1Br
",2.0129,0.566867659117,2.4313059065890066
"Cc1[nH]c(-c2ccccc2[O-])[n+]([O-])c1-c1ccccc1
",2.36412,0.571155462215,3.1400121516667414
"CCOc1cccc(/C=[NH+]/CC2(c3ccc(OC)cc3)CCOCC2)c1O
",2.0474,0.735967021328,3.0988360210096184
"CCC[NH2+][C@H](C)c1cnc(-c2ncc(Cl)cc2Cl)s1
",3.5463,0.89452529281,4.158304699494674
"O=C(/C=C/C1CC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
",2.1102,0.801629404479,2.585300349896912
"CCC[C@@H](O)[C@@]1(C#N)COc2ccccc2C1
",2.29248,0.8694826809209999,3.693851780683167
"Cn1cccc1C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1
",1.2655,0.898218848949,3.262799181257858
"C[NH2+]Cc1ccoc1CN1CC[NH+]2CCCC[C@@H]2C1
",-0.7742,0.784075993384,5.5376275489605336
"CC/[NH+]=C(/NCc1ncnn1C)N1CCN(c2cccc(C)c2C)CC1
",-0.19976,0.6061596586169999,3.1681003834345542
"C=CCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C
",3.0619,0.401212321282,2.543049107089905
"O=S(=O)(c1cc(F)cc(F)c1)N(CCC(F)(F)F)C1CCC1
",3.4604,0.751586231251,2.534125744454661
"C/C=C/C=C/C(=O)NC[C@@H](c1ccc(OC)cc1)[NH+](C)C
",1.1293,0.591097557442,3.7823920494417136
"COc1ccc(CN2CCN(C(=O)NCc3nc4ccccc4s3)CC2)cc1F
",3.4714,0.679546199744,2.1708709654772687
"Cc1cc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c2ccccc2n1
",3.24762,0.405147647884,2.157101776081152
"Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N=C2[O-])c1
",3.49242,0.288862327854,2.885263630349128
"CC[C@H]1CN(C)c2ccccc2C[NH+]1C[C@H](O)Cn1cccn1
",0.5575,0.863742931115,4.537617942784578
"[NH3+][C@H]1CC[C@H](Nc2ccc(N3CCOCC3)cc2)C1
",1.0981,0.868704000449,3.4020140874220712
"CCCNC(=O)CNc1ccc(C(=O)OC)c(F)c1F
",1.6895,0.787214471772,2.1240260518016942
"Cc1csc(=O)n1CCC(=O)NC[C@H](C)Oc1ccc(F)cc1
",2.33112,0.843868980854,2.7115820265855004
"Cn1cc(CCCSc2nnc3n(C)c4ccccc4n23)cn1
",2.6794,0.416156301353,2.5570897155685515
"Cc1c(OC(=O)CN2CSCC2=O)ccc2c(-c3ccccc3)cc(=O)oc12
",3.20672,0.37778623507,2.6003350446626623
"CC[C@@](C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)[O-]
",0.8737,0.814737705034,3.1691004307334687
"Cc1nc(-n2cccc2)sc1C(=O)N1CCN(c2ccccc2Cl)CC1
",3.85802,0.6641259995009999,2.289127951002122
"Cn1c(C(C)(C)C)nc2cc(NC(=O)C[C@H](O)c3cccc(F)c3)ccc21
",4.0721,0.701486434276,2.812002421530769
"CCc1n[nH]c(C(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)n1
",-1.6056,0.702143251323,4.040182291859144
"Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(C)C)on1
",4.05104,0.7210981391660001,2.3461371817713523
"Cc1ncn(C[C@H](C)[NH2+][C@@H](C)c2oc3ccccc3c2C)c1C
",3.26766,0.77278068048,4.00945429873952
"Cc1ccc(-c2cc3c(SCC(=O)N4CCCC4)nccn3n2)cc1C
",3.72764,0.6415865505699999,2.403329181771353
"C[C@H]1CC[C@@H](Nc2nc3ccc(Cl)cn3n2)[C@@H]1C
",3.2292,0.8914117336390001,3.5679790338939803
"O[C@@H](c1cccc(Cl)c1F)[C@H]1CCOC2(CCCC2)C1
",4.2519,0.848390854816,3.8936758262870095
"O=C1CC2(CCCC2)CN1CC(=O)N1CC[C@H]1c1ccccc1
",2.7527,0.85623141949,3.3518097494853407
"COc1ccc(N(Cc2ccco2)C(=O)COc2ccc(Cl)c(C)c2)cc1
",4.86222,0.556991130396,2.097091596203656
"CCS(=O)(=O)CCn1ccc(NC(=O)c2ccc(Cl)s2)n1
",2.285,0.870404418101,2.54899958860193
"O=C(c1ccccc1)c1c(F)ccc([N+](=O)[O-])c1F
",3.104,0.479183681818,2.0380243873114985
"O=C(NC1COC1)c1c[nH]c2ccccc12
",1.2965,0.803562317889,2.0615876057831155
"C[C@H]1CCC[C@@H]([NH+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc3c(c2)OCO3)[C@@H]1C
",1.911,0.571017049396,4.263297775967595
"Cn1cc(NC(=O)NNc2ccccc2Cl)cn1
",2.2221,0.74742252933,2.183687824181961
"CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
",2.4488,0.650654581071,2.447426230540387
"CCc1cnc(C[NH+]2CCCC[C@H]2C(N)=O)o1
",-0.3403,0.780454211084,4.883816203760088
"Cc1c(NC(=O)c2ccc(-n3cccn3)cc2)cccc1N1CCOC1=O
",3.38962,0.756636870043,2.266872115684176
"CC(C)[C@@H](CNC(=O)NC1(CCO)CCC1)c1cccnc1
",2.4255,0.724015612465,3.1550309678286883
"CCOC(=O)[C@H]1[NH+]=c2ccc(OC)cc2=C1NC(=O)c1ccc2c(c1)OCO2
",-1.3924,0.6528871772420001,3.637765038658944
"O=C(Cc1cccc(OCc2cccnc2)c1)NCC#Cc1ccccn1
",2.766,0.6853347619069999,2.329357500299558
"CCC1([C@@]2(O)C[C@@H]2C)CCCC1
",2.7277,0.668542352377,3.8580267602504468
"C[C@H](O)[C@H]1CCCC[NH+]1Cc1cc2ccccc2s1
",2.2195,0.884961154315,4.549122218230368
"COC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccccc2)c(C)c1)C(F)(F)F
",3.56192,0.688858798056,2.6447957345487403
"C[C@H](NC(=O)NC[C@@H](O)c1c(Cl)cccc1Cl)C(C)(C)C[NH+](C)C
",1.8852,0.59011857626,4.139655640195263
"CC1(C)CSC[C@H](N(CCC(=O)[O-])c2ccccc2)C1
",2.1647,0.83675488876,3.6991098003767298
"C[C@@H](NC(=O)N(C)Cc1ccccc1O)c1ccc(OC(F)F)cc1
",3.8962,0.803401206594,2.576714173316736
"Fc1ccc(NCC[NH2+]Cc2ccco2)cc1Cl
",2.2476,0.791909543111,3.1800319940392514
"CN1C(=O)C[C@H](C(=O)[O-])C12CC[NH+](Cc1cnn(-c3ccccc3F)c1)CC2
",-0.8429,0.777809805482,4.922350784846073
"CCc1nn(C)c(OC)c1CNC(=O)N[C@@H]1CCC(C)(C)C[C@@H]1C
",3.0051,0.8592560837659999,3.5905502809391368
"O=C(Nc1ccccc1)C1CCN(C(=O)[C@H]2CC=CCC2)CC1
",3.22,0.8578562831190001,2.47516408384727
"CN(C)C(=O)CN(CC(F)(F)F)C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
",2.172,0.756452680589,2.9113290327573798
"CCO[C@H](C)C(=O)Cc1cccc(O)c1
",1.9288,0.808511967932,2.6054590790290924
"O=C(c1cc2ccccc2[nH]1)N1CCC(c2nnc3n2CCCCC3)CC1
",3.5056,0.740459848991,2.43605250029956
"FC(F)(F)CN(Cc1cccnc1)C[C@@H]1CCCO1
",2.6249,0.822420838065,2.7935750913669537
"CC(=O)NC1(c2noc(CCC(=O)NC(C)(C)C)n2)CCCCCC1
",2.6025,0.793461211972,2.6698191291532307
"O=C(OCc1nncn1C1CC1)[C@H]1CC[C@H]2CCCC[C@@H]2C1
",3.2627,0.787929920785,3.5347489701793204
"CN1C(=O)C[C@H](NCc2cnc3cnccn23)[C@@H]1c1ccc(Cl)cc1
",2.4443,0.780226976143,3.5512095119423286
"CC(C)C[NH+]1CCC(NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1
",0.7326,0.568461348618,4.340521819826186
"Cn1ncnc1CNC(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl
",2.4772,0.897482268982,3.288145094490905
"CCOC(=O)CNC(=O)C[C@H](C)c1ccccc1
",1.8595,0.7879417375309999,2.218368035372812
"Cc1cc([C@@H](Cl)Cc2ccncc2)sc1C
",4.28254,0.7118441848379999,2.9771284693446134
"CCOCCCNC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
",0.3363,0.427367326224,4.149564356077749
"Fc1cccc(F)c1C[NH2+]CCOCc1ccccc1
",2.245,0.774146104965,2.8438688457893164
"CCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1
",1.4392,0.7943441649169999,2.478334452284802
"CCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc21
",1.6874,0.704971491916,2.1995122783904737
"Cc1c(Cl)cc(NC(=O)CC2(CS(C)(=O)=O)CC2)cc1Cl
",3.45522,0.8657771536609999,2.6275485155370646
"CCCOc1ccc(NC(=O)CCC(=O)[O-])cc1
",0.944,0.7923531016609999,2.1338871182996058
"c1nc(CCNCc2c[nH+]cn2C2CC2)n[nH]1
",0.0875,0.7131605268719999,4.36432350491748
"Cc1nnc2n1C[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)CC2
",1.10512,0.92486974491,3.270611464371089
"O=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ccc(Br)cc3)n2)c1
",3.515,0.536075823322,2.3449312976334067
"Cc1cc(C)cc(OCC(=O)NNC(=O)[C@@H]2CCO[C@H]2C)c1
",1.25464,0.830674317986,3.164454678349669
"C[C@H](Nc1ccc2c(c1)CC(=O)N2)C(=O)N1CCc2sccc2C1
",2.628,0.899215878925,2.9970342026685746
"Cc1nc(C[NH2+]Cc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)cs1
",1.41682,0.839819073046,3.5266154735715847
"COc1cc(/C=N/NC(=O)[C@@H]2C=C(c3ccc(C)cc3)N=N2)cc(OC)c1OC
",3.34642,0.5649197072469999,3.2332946340916173
"CNC(=O)c1cccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)c1
",1.88222,0.574504140367,2.322264614103064
"CCO[C@@H]1CCCN(C(=O)[C@H]2SCCc3sccc32)C1
",3.1060000000000003,0.8479396658730001,3.6186144557725095
"Cc1ccc2c(c1)N(CC(=O)N(CCN1CCOCC1)Cc1ccncc1)C(=O)[C@@H](C)O2
",1.86492,0.661315609603,2.9616029404055957
"CSc1ccc([C@H](Br)Cc2ccccc2)cc1
",5.0872,0.537545102727,2.313993514612349
"COc1ccc(OC)c([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)c1
",2.6312,0.811290849438,2.8675349564248767
"O=C(C[NH+]1CC=C(c2ccccc2)CC1)NCCc1ccc(F)cc1
",1.8566,0.83292124244,3.459260734914759
"Fc1ccc(-n2ccc(C[NH2+][C@@H](c3ccccn3)C3CCCC3)n2)cc1
",3.4013,0.725070709556,3.5230760169264768
"COc1ccc(CN2Cc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3O[C@@H](C)C2=O)c(OC)c1
",4.174,0.373735755786,2.8524645977474736
"CCN(CC)S(=O)(=O)N[C@H](c1ccc(F)cc1)c1nccn1C
",1.8248,0.841710961556,2.8803285581789067
"CC(C)n1nc(C(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2c1=O
",3.9049,0.3496934991790001,2.4078265527474176
"CC[NH2+][C@@H](Cc1cccc(F)c1)[C@@H]1C[NH+](C)CCN1C
",-0.8512,0.7559840289399999,5.205348310856528
"CC(C)c1cc([C@@H]2CCCN2C(=O)c2cn(CC[NH3+])nn2)no1
",0.6087,0.885248598614,3.761119056910944
"COc1ccc2c(c1)[C@@](NC=O)(C(=O)[O-])CCC2
",-0.2773,0.769093678153,3.6033766507574274
"COCCCCN1CC[C@H]([NH3+])[C@@H](C)[C@@H]1C
",0.7538,0.699238407666,4.195055958578844
"C=CCSc1nc2ccccc2n1CN1CCN(C(=O)c2ccccc2)CC1
",3.7299,0.459967337082,2.2381075446626633
"COC(=O)COc1c(C)cc(C(=O)N[C@H](C)c2ccc(C)o2)cc1C
",3.24766,0.8002320129870001,2.669232361394643
"O=C(C1=C([O-])C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1
",3.553,0.663244094949,3.3177204299323146
"C[C@H](CCCCl)[NH2+]C[C@H]1CCCc2ccccc21
",3.0774,0.7532431514129999,3.994516157378904
"COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)c(C)c1
",2.24542,0.850439086858,2.153780022924929
"CC(C)NC(=O)C[C@H](C[NH3+])N(C)Cc1ccccc1Br
",1.4061,0.7946322775929999,3.3087214304133603
"O=c1c2c3c(sc2nc(SCCO)n1Cc1ccco1)CCCC3
",3.0625,0.551454731391,2.521295441352656
"COc1ccccc1C1=NN=C(c2ccccc2OC)C1
",3.3009,0.847068513248,2.233476659524225
"CCOc1ccc(-c2cc(C(=O)NC)nc(N)n2)cc1
",1.4841,0.888141029363,2.023221289896931
"Fc1ccc(OCc2nn3c(C[NH+]4CCCCC4)nnc3s2)cc1
",1.4727,0.766204447758,3.5269751658535062
"CCOC1CCN(C(=O)N[C@H](C)c2cccc(F)c2)CC1
",3.0972,0.915233404693,2.511905752629234
"COC(=O)c1nc(C)n2ccncc12
",0.82432,0.636145515964,2.5931113549229075
"c1ccc(CC[NH+]2CCC(NCc3cnn(-c4ccccc4)c3)CC2)cc1
",2.2519,0.678431663084,3.1253892097012685
"CCCn1nc(C(=O)N(C)Cc2ccccc2Cl)ccc1=O
",2.5789,0.8487957505439999,2.1084993975398465
"C=CC[n+]1c(-c2ccc([N+](=O)[O-])cc2)csc1Nc1cccc(Br)c1
",5.3029,0.247326394421,2.7586687876392637
"COc1ccccc1Oc1cncc(C[NH2+]CC(C)C)n1
",1.9969,0.850588887732,3.154555158893708
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(Cc1ccccn1)c1nc2c(F)cccc2s1
",4.5921,0.448388288106,3.3031546716757765
"C[C@@H]1CC(C(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)C[C@@H](C)O1
",1.3992,0.927813635916,4.4283536748496495
"CC1CCC(NC(=O)C2=CC(=O)CS2)CC1
",1.8811,0.805069604927,2.8723453984252547
"O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\C(Br)=C\c1ccccc1
",3.0542,0.445187281672,3.3453401498447324
"COc1ccc(-c2ncnn2-c2sc3c(c2C#N)CCCC3)cc1OC
",3.76348,0.6820992082100001,2.6511790279251994
"COc1ccc(C[NH+]2C[C@H]3[C@@H](C2)C3(C)C)cc1OCCCC#N
",2.04848,0.787091033123,4.417093370433851
"O=C(N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)N1CCC[C@H]1CO
",3.3228,0.8660618756280001,3.084630765070392
"COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)c1
",4.7505,0.590787390639,3.655491096941219
"COc1cccc([C@@H](CNC(=O)Nc2ccc([N+](=O)[O-])cc2)[NH+](C)C)c1
",1.6107,0.521186357938,3.246703714229172
"O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
",3.9413,0.339381456289,1.9290914213254824
"CCOC(=O)c1cn[nH]c1CC1CCCCC1
",2.7092,0.813892212142,2.4108524531121422
"CCc1cccc(C)c1NC(=O)C[NH+](C[C@H]1CCCCO1)C(C)C
",2.35832,0.805040299463,3.880995184233316
"O=C(NCc1ccccc1Cl)C(O)(c1ccccc1)c1ccccc1
",3.8923,0.708298250264,1.9237320054074123
"CCCc1c(C(=O)Nc2ccc3c(c2)C(=O)OC3)nnn1-c1ccccc1
",3.1425,0.695274302785,2.3713253701220443
"CCOc1cccc2c1[C@@H](C)[C@H](C)[C@@H]2O
",2.8719,0.799664328502,3.3884533319371943
"COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OC
",2.6222,0.915702110058,3.506090638097056
"CC(C)C[NH+]1CCN(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)CC1
",1.0424,0.876989744553,3.8740075943663896
"COC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2Cl)ccn1
",3.4273,0.859988225607,1.8997128512013999
"CCOC(=O)c1c[nH+]c2c(ccc3ccccc32)c1NCc1ccccc1
",4.5959,0.401035029284,2.7779368673881693
"Cc1noc(COC(=O)[C@H](C)Cc2cccc(C(F)(F)F)c2)n1
",3.31882,0.7738349528849999,2.7923241625745128
"CCC[C@H](NC(=O)CCc1ccco1)c1ccccc1
",3.8698,0.8035810668109999,2.3495549405813545
"O=C([O-])Cc1ccccc1-c1ccc2[nH]ccc2c1
",2.1273,0.776670668222,2.4881222302378045
"Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
",3.5033800000000004,0.834834939952,2.038428923284041
"CCOc1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
",2.937,0.8686322050700002,2.2467116953812134
"Cc1ccccc1CN1CC[NH+](Cc2cccc(-n3cccn3)c2)C[C@@H]1CCO
",1.83242,0.650391975868,3.9976965230787673
"Cc1ccc(N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)c2ccco2)cc1
",0.88054,0.749868915475,3.794648884812791
"Cc1ccc(C)n1NCc1ccn(-c2ccccc2)n1
",3.0343400000000003,0.778657648545,2.480832241014779
"COc1cccc(S(=O)(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2=O)c1
",1.9181,0.884729037358,2.5327235378652317
"CC[C@@H](C)Oc1cccc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)c1
",4.2824,0.506992938745,2.8658148890862947
"Fc1cccnc1N1CCN(Cc2nnc(-c3ccccc3)o2)CC1
",2.5929,0.726245101884,2.131708616634024
"COc1cc(Cl)c(C)cc1NC(=O)CCOc1ccccc1Cl
",4.71802,0.780568225461,1.8579467441276805
"COc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C
",0.46902,0.889069300802,2.624503481695412
"CC(=O)c1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cc1C
",1.56922,0.858200350194,2.543773050550626
"Cc1ccccc1NC(=O)[C@H](C#N)Cc1ccncc1
",2.7110000000000003,0.919592726926,2.4851889067966257
"COc1cc(/C=N/NC(=O)c2cccc(F)c2)c(Br)c(Br)c1O
",3.8288,0.537305421818,2.3594474652815265
"O=C(Cc1ccc[nH]1)N1CCN(C2CC2)C(=O)C1
",0.3904,0.858088898971,2.6071276431864856
"CC(C)(C)C(=O)Nc1cccc(NC(=O)CCn2cc[nH+]c2)c1
",2.3156,0.889285004673,3.066356840281527
"COC(=O)c1ccc(CNC(=O)C[NH+]2CCCCC[C@@H]2c2ccco2)o1
",1.4756,0.768842127447,4.1586669190754995
"CC(=O)Nc1cc(C(=O)NC[C@H](C)Cn2cccn2)ccc1C
",2.21602,0.860444999287,2.5799159208162687
"CN(CC1CCCC1)C(=O)C(=O)Nc1ccc(Br)c(F)c1
",3.1753,0.833064401401,2.276282877726599
"Cn1ncnc1NC(=O)N1CCN(Cc2cn3ccccc3[nH+]2)CC1
",0.2316,0.757156721567,3.59786282732522
"Cc1cc(C(=O)N[C@@H]2CCCOc3ccccc32)n(C)n1
",2.37222,0.921967475132,2.654282075966913
"COc1cc(C#N)ccc1OCc1cc(Cl)ccn1
",3.19428,0.846346459148,2.0840617640373367
"C[C@H](NC(=O)CNC(=O)c1cccs1)c1ccc(-c2cncnc2)cc1
",2.8123,0.6979891508239999,2.6048082526907126
"CCc1ccc(C[C@@H](O)C(C)(C)[NH+]2CCCCC2)cc1
",1.9998,0.8489314215780001,3.8655108992778295
"CN1CC[C@@H](NC(=O)c2ccn3ccnc3c2)[C@@H]1c1ccc(Cl)cc1
",3.1629,0.774596312131,3.2962229734807904
"CCN(Cc1nc2ccccc2n1C)[C@@H](C)c1cccc(O)c1
",3.862,0.752964464246,2.6905663941890494
"Cn1ccnc1[C@@H](O)C1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1
",2.8162,0.703476814588,4.047610689562115
"C[C@H]1c2cc(F)ccc2CCN1C(=O)Nc1cnn(C[C@@H]2CCCO2)c1
",3.3524,0.8982079242209999,3.2446047652293477
"Cc1cc(CN(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2)no1
",3.09432,0.727873506145,2.318291252263774
"COc1ccccc1[C@@H](CNC(=O)c1sc2nc(C)cc(C)c2c1C)[NH+]1CCCC1
",3.37996,0.625517049076,3.8562487778656935
"C[C@@H](NC(=O)c1sccc1C1CC1)C1CCCCC1
",4.3241,0.835700037465,2.7664520144438765
"C/C=C/C[S@@](=O)Cc1nc(-c2cccs2)oc1C
",3.53632,0.768858400495,3.5174886326578814
"CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(C(N)=O)cc2)c1
",1.8979,0.5747007234170001,1.9282652829993852
"C[C@H](NC(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1ccncc1
",3.5012,0.853602729871,3.2272343010922833
"C[C@@H]1NN=C(SCC(=O)C2=c3ccccc3=[NH+]C2)N(N)C1=O
",-3.1816,0.416098305106,4.703892929346809
"CC[NH+]1CCC[C@](C)(C(=O)N2CC(OCc3ccccc3F)C2)C1
",1.258,0.8892590180259999,4.20638599938831
"CCCNC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(C)s2)cc1
",2.45122,0.6921973008169999,2.01239497244038
"O=C(CCCc1c[nH]c2ccccc12)Nc1ccc2oc(=O)[nH]c2c1
",3.5638,0.508018082615,2.2298912783262743
"Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NNc1ccccc1F
",3.63122,0.6100956675429999,2.0131110163964223
"CC(C)Cc1nc(C[NH+]2CCC[C@@H]2Cn2cncn2)no1
",0.1071,0.8391532691329999,4.708492469968347
"O=C(CSc1n[nH]c(N/N=C/c2c(O)ccc3ccccc23)n1)Nc1ccccn1
",3.2353,0.202368478196,2.608457074696233
"C[NH+]1CCC(C[NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)CC1
",0.5133,0.7536742533409999,4.827816487277714
"Cc1nccn1-c1ccc(N[C@@H]2CCC[C@@H]([NH3+])C2)cn1
",1.54072,0.898408678937,3.7947781162499625
"COc1ccc(C)cc1C(=O)NCc1ccc(C)c(F)c1
",3.3811400000000003,0.917681364243,1.6921231960289873
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C(=O)NC1CC1
",1.35032,0.741775139137,1.921508494083758
"CC(C)Oc1ccc(CNC(=O)N(C)Cc2nc3c(s2)CCCC3)cc1
",4.1507,0.7955473104709999,2.385367951002122
"C[C@H]1C[C@H](C)C[NH+](CCCCNC(=O)N(C)Cc2ccccc2F)C1
",2.3081,0.728832353484,4.075184841612659
"CC(C)Nc1nnc(S[C@H]2CCCCNC2=O)s1
",2.1192,0.8906188221870001,3.1996515285854814
"CC(C)CONC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.4381,0.816452978511,3.5305261269670867
"CC(C)C[C@@H](C[NH3+])C(=O)N1CC[C@@H](C)C[C@H]1C
",1.5376,0.804599682521,4.0361034929100414
"O=C(NCCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)Nc1ccccc1
",3.6952,0.8181969954180001,2.304485175767635
"Cc1ccc([C@@H](NC(=O)CS(=O)(=O)c2cccc(F)c2)C2CC2)cc1
",3.17532,0.847174597119,2.613663337196336
"Cc1cc(CCNC(=O)Nc2ccccc2F)on1
",2.48632,0.889261882533,2.018074584550158
"Cn1c(SCc2ccc(OC(F)(F)F)cc2)n[nH]c1=O
",2.2993,0.882075865102,2.2858637674194093
"COc1ccc(C(=O)N2CCN([C@H]3C[C@H](C)OC3=O)CC2)cc1
",1.157,0.792692271284,2.8476037587986918
"N#Cc1ccc(Sc2csc(C(=O)[O-])c2)c(F)c1
",2.27358,0.8653508509350001,3.1953969644534532
"COc1cc(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)cc([N+](=O)[O-])c1
",5.01682,0.32924103503,2.198843906385793
"CN1C(=O)c2cccc3cc(S(=O)(=O)OCCN4C(=O)c5ccccc5C4=O)cc(c23)C1=O
",2.0671,0.420785143841,2.5701147912175184
"Cc1ccc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)cc1F
",3.75782,0.7228394272859999,3.297340699721186
"CC[NH+](CC(=O)NC[C@H]1CC=CCC1)C1CC1
",0.5261,0.6619695534510001,4.589100819144704
"Cc1cc2ccccc2[nH+]c1N1CCO[C@H](/C(N)=N/O)C1
",0.91392,0.377616658367,4.2440282298130665
"CCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1)c1cccc2ccccc12
",5.2263,0.398233406542,2.2446120768440974
"CCc1nncn1CCNC(=O)NCC1([O-])CCC1
",-0.5773,0.749760321213,3.2789853731326453
"O=c1[nH]nc([C@H]2CCC[NH+](C/C=C/c3ccco3)C2)n1-c1ccccc1
",1.6293,0.740401315251,4.292171006987588
"COC[C@H](C)NC(=O)Nc1cnn(C(C)C)c1
",1.6204,0.8285003539720001,2.8024562748334945
"CN1C(=O)/C(=C\c2cccnc2)N(C)C1=S
",1.1112,0.544647610426,2.6468096641595213
"Cc1cccc(/C=N/NC(=O)Cn2ccc3ccccc32)c1
",3.10002,0.575147135699,2.047301241802142
"CCN(Cc1ccc(C(=O)NC)cc1)c1ccccc1
",3.0727,0.892719678927,1.6984283459987246
"O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccccc1F
",3.1546,0.439516274589,3.0250160052909867
"CC[C@H](NC[C@H](O)c1ccccc1)c1ccccc1OC
",3.4695,0.8004577264980001,2.5806176654286244
"O=C(Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1)Nc1[nH+]cccc1[O-]
",1.4571,0.622584822256,5.234324541699007
"C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)NCc1ccc(Cl)cc1
",2.8033,0.5439398908609999,2.781273613123961
"C[C@H](OC(=O)c1ccco1)c1cccc(F)c1
",3.3367,0.75044626891,2.4563206142983773
"C[C@H](CNC(=O)c1cccc(C[NH+](C)C)c1)Oc1ccc(Cl)cc1
",2.1818,0.8084092492899999,3.178903957572982
"CCCc1cc(NC(=O)N[C@@H](Cc2ccccc2)C2CC2)n(C)n1
",3.5154,0.799009145872,2.819490626040599
"CCCOc1ccc(NC(=O)c2ccsc2)cc1
",3.7892,0.862161915577,1.7365438283587782
"Cc1cccc(NC(=O)NCC(=O)Nc2cccc(N3CCOC3=O)c2)c1
",2.71182,0.751895657623,2.0988844033964633
"Cc1cc(C)n(-c2cccc(NC(=O)NC[C@H](C)C#N)c2)n1
",2.77032,0.904689987491,2.7094413083078805
"CCC[NH2+][C@@H](Cc1[nH+]ccn1CC)c1ccc(F)cc1F
",1.8575,0.81453334031,4.784831697870433
"Cn1ccc(NC(=O)C(=O)NCCc2cnn(-c3ccccc3)c2)n1
",0.9032,0.686327741253,2.327095466945874
"CCOC(=O)C1=C(C)[C@H](S(=O)(=O)N[C@H](C)CC)C(C)=N1
",1.3845,0.759241491494,3.8529313196778334
"CO[C@@H]1CCCC[C@@H]1NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.4965,0.830065120899,3.635944623983292
"COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCN(Cc2nc3ccccc3s2)CC1
",3.6797,0.494931931726,2.355077294235402
"O=C(NCCC(F)(F)F)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.5607,0.792689837878,3.3742109608274315
"CC1(C)CN(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)CCS1
",3.0216,0.878076252526,2.5700533922253115
"CC(=O)c1ccc(/N=C2\SCCCN2C(=O)CCc2ccccc2)cc1
",4.475,0.7016392040070001,2.3019070279252003
"[NH3+][C@H]1CCC[C@@H](Oc2nc3ccccc3o2)C1
",1.7597,0.865632660597,3.8748415499139353
"COc1cccc(-c2cc(-c3cccc(F)c3)nc(N)n2)c1
",3.5405,0.7836113835549999,1.9204903901537893
"Cc1ccc([C@H](C)NC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1
",3.86212,0.8364202964920001,2.7689912267678096
"C[C@@]1(C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)Cc2ccccc2C(=O)O1
",2.6513,0.46133693794,2.9676881420691217
"CC[NH+]1CCN(c2ncnc3sc(C(=O)NC4CCCC4)c(C)c23)CC1
",1.3969200000000002,0.858126601715,3.4524596433098145
"COc1cccc(CNC(=O)[C@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)c1
",2.2063,0.780545144024,2.8457278825504737
"O=C(Cn1c(=O)oc2ccccc21)NC[C@@H](c1ccco1)[NH+]1CCCCC1
",1.1138,0.690055587128,3.8996588282783162
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3cccc(F)c3)CC2)cc1
",3.16452,0.7126511208840001,2.5538706671859632
"Cn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cccc(Cl)c21
",3.2919,0.692198291988,2.4756608976355032
"CCOc1ccc(-c2c[nH+]c(N)cc2C(=O)[O-])c(Cl)c1
",1.1655,0.927085076286,3.5972002709159128
"COc1ccc2ccccc2c1CN(Cc1cccnc1)C[C@H]1CCCO1
",4.4246,0.596193115037,2.654165763526612
"CC(C)N(Cc1ccc(C#N)cc1)C(=O)C=C1CCSCC1
",3.74868,0.771988476425,2.9301613224473027
"Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)o1
",4.81772,0.62083616925,2.4303692583419387
"COc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1
",1.6724,0.656173301708,2.155274342451559
"CS[C@H]1CC[C@@H](NC(=O)c2ccc(OCc3ccccc3C#N)cc2)C1
",4.15118,0.801922587801,2.976853380613964
"Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NNC(=O)c2cccnc2)o1
",2.91052,0.519944448633,2.306650635806939
"O=C(CCn1cncn1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",1.0914,0.542346558652,2.5231585220219213
"COc1ccc([C@@]2(O)CCSC2)cc1OC
",2.0283,0.881320269481,2.9832238539599985
"Brc1cccc(NC2=NN=C(c3ccccc3)CS2)c1
",4.3681,0.839775417847,2.2963747262910466
"CCc1nn(C)cc1CNC(=O)N1CCC[C@@H]1CSC
",2.0195,0.908618451211,3.262065844332773
"Cc1ccccc1-c1nnc2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n12
",2.58232,0.410591895796,2.3682062046403765
"CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)ncn3n2)cc1
",3.2488,0.505489127359,2.2645314567095687
"O=C(NC1(c2cccc(F)c2)CC1)C1=CCCCO1
",2.6253,0.90509611905,2.736633558909132
"[NH3+]CCN1C(=O)O[C@H](Cc2ccccc2Cl)C1=O
",0.4718,0.8812943369670001,3.5445166507574264
"Nc1noc(-c2cc3c(s2)CCCC3)c1I
",3.4687,0.787375003757,3.037578910130941
"C[C@@H]([NH2+]Cc1ccc(N2CCCCCC2)nc1)c1ccccc1N(C)C
",3.3526,0.8488536263199999,3.38298056038302
"COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1
",4.1887,0.686394123481,2.318522165634226
"CC(C)[C@H](C)CC(=O)N1CCC[C@H](O)C1
",1.6519,0.780620693997,3.0109475484157566
"Cc1c(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cccc1C(=O)N1CCOCC1
",4.65692,0.700374519463,2.565600471073063
"CCc1c(C)nn(Cc2cnc(N)s2)c1C
",2.14934,0.891120070469,2.5907170068168632
"C[C@H](CNC(=O)N[C@@H](CO)c1ccco1)c1ccsc1
",2.4774,0.765309772966,3.3388480590113736
"CCc1ccsc1CNS(=O)(=O)N1CCC(C(=O)[O-])CC1
",0.1068,0.822239165308,3.089455556771692
"COCCNc1nc2cc(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4=O)ccc2n1C
",1.3244,0.7944457277949999,4.008289383438436
"Cc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@@H](Nc2ccccc2)C1
",2.9083,0.815435731404,2.648488773017119
"NC(=O)c1cc(OC2CCN(c3ncc(Cl)cc3F)CC2)ccn1
",2.4158,0.915441419553,2.5020463786506544
"Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1
",1.71042,0.630756787147,3.0459429692709823
"Cc1nn(C)c(C)c1NC(=O)CN(c1ccccc1F)C1CCCC1
",3.56374,0.880313837099,2.3754984889238955
"C[C@H]1C[NH+](c2nc3sccn3c2C[NH2+]C2CC2)C[C@@H]1C
",0.4238,0.8602573165240001,5.6667241723716995
"COCCCN(C(=O)c1ccoc1C)[C@@H]1CCS(=O)(=O)C1
",1.2538200000000002,0.747219138064,2.991466319998743
"CN1CCO[C@@H](C[NH2+]C[C@@H]2CCC(=O)N2)C1
",-1.841,0.631128550175,4.5807140253615115
"CCOC(=O)C1CC[NH+](Cn2nc(CSC)oc2=S)CC1
",0.8840899999999999,0.625903856653,4.11955991769423
"Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2
",4.00664,0.582462094153,3.2215825390678043
"Cc1ncsc1CNC(=O)N(C)[C@H](C)Cc1cccs1
",3.28562,0.90527815955,3.0972298553217854
"O=C(Cc1ccc(F)cc1)N1CCOc2ccccc21
",2.7938,0.835063381744,1.869655848441836
"O=C([O-])c1cc(-c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)nc2c(Cl)cccc12
",3.3743,0.459110044972,3.4508563849624894
"CCn1c(C(=O)NC(C)(C)c2ncc(C)s2)cc2ccccc21
",4.09122,0.7550094166429999,2.6638534748969107
"Fc1ccc(-c2cccc(CCl)c2)cc1
",4.2315,0.638090912562,1.5593012762278882
"C[C@]1(CO)CCCN(C(=O)Nc2ccnn2Cc2ccccn2)C1
",1.9527,0.902982581529,3.129012129089978
"CCCCC(=O)Nc1ccc(C(=O)N[C@H]2CCCN(C(=O)C3CC3)C2)cc1
",2.9461,0.766295583339,2.4017229598828878
"CCc1nccc(CN2CCC[C@H](c3nn(C)c(=O)n3CC)C2)n1
",1.3337,0.836384792783,3.1535535219682007
"C[C@H]([NH2+]CC[C@@H](C)[S@](C)=O)c1ccco1
",1.0611,0.804854721277,5.024140011111677
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2cccnc2Cl)cc1OC
",5.3555,0.301961111213,2.393263953162593
"CN(Cc1cccc(Cl)c1)C(=O)C[C@@H](NC(N)=O)c1ccccc1
",3.0981,0.83308712027,2.430566873761272
"C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCO1
",-1.5066,0.701794807097,2.959511754554628
"Cc1cc(C)n(-c2cccc(C[NH+]3CCC[C@H](N4CCCC4)C3)c2)n1
",2.1322400000000004,0.926697491843,4.04079847400766
"O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(-c2ccccc2F)o1
",5.4615,0.5073913981679999,1.984867951002121
"c1ccc(SC[C@H]2CCN(c3ncccn3)C2)cc1
",3.0952,0.7891356713680001,2.613394119707033
"O=C(Nc1cccnc1)C(=O)N1CC[C@H](OCCCc2ccccc2)C1
",2.2704,0.640052016798,2.6340372162534655
"CC(C)n1ncnc1CS(=O)(=O)c1cccc(F)c1
",1.972,0.8648612960079999,2.376320541157652
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)[C@H](C)n1c(=O)oc2ccccc21
",2.80442,0.763512224873,2.6155853737137207
"CN(Cc1cccc2cnccc12)C(=O)CCc1n[nH]c2c1CCCC2
",3.4279,0.752454126356,2.5763701777227705
"C[C@H]1CC[C@@H](C)[NH+]1[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
",1.16708,0.902781533911,4.491663602186619
"Cc1nc(COc2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cs1
",4.17502,0.591812673119,1.9918688140142748
"C[C@H](OCC(F)(F)F)C(=O)N(C)c1ccccc1S(C)(=O)=O
",2.0203,0.827334256955,3.024760841061581
"Nc1nnc(SCc2csc(-c3ccc4c(c3)OCO4)n2)s1
",3.2648,0.711097004892,2.507087144169006
"O=C(Cn1nc2c(Oc3cccc(Cl)c3)nccn2c1=O)Nc1ccc(F)c(Cl)c1
",3.7679,0.487424363515,2.441259010113757
"Cc1occc1C(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCSC3
",3.10072,0.728319995122,2.9905985142325755
"Cc1oncc1[N-]S(=O)(=O)c1cc(C(=O)N(C)C)ccc1Cl
",2.73232,0.846631853516,3.3622500846965355
"CCOC(=O)c1ccc(CNS(=O)(=O)N2CCCCCC2)o1
",1.6667,0.8081093391930001,2.2599404787748454
"CC(C)C[C@@H](C(=O)[O-])[C@@H]1CCC[C@@H](C)C1
",2.2249,0.716931084374,3.8838765683349417
"Cc1csc(CCNc2nc(Br)cn3ccnc23)n1
",2.91132,0.788007006129,2.8628092232447973
"Cn1c(CS(=O)(=O)c2cccc(C(F)(F)F)c2)nnc1C1CC1
",2.6852,0.850981827176,2.4333742642889704
"O=C1CCc2cc(OC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2N1
",3.303,0.67595691469,4.047815178637315
"N#Cc1ccnc(NCc2ccccc2-n2ccnc2)c1[N+](=O)[O-]
",2.65928,0.569268879476,2.6496508641906864
"COC(=O)c1sc2nc(C)nc(S[C@H](C(=O)C3=c4ccccc4=[NH+]C3)c3ccccc3)c2c1C
",2.0619400000000003,0.255346193458,3.830029920677823
"O=C(Cn1nnc(-c2ccccc2)n1)OCC(=O)c1ccc(Cl)c(Cl)c1
",3.073,0.468559328317,2.134876059110232
"Cc1cc2nc(C)c(CCC(=O)N[C@H]3c4ccccc4C[C@@H]3O)c(C)n2n1
",2.36166,0.745450207391,3.2198873752555297
"COc1c(C)cnc(CSc2cc(Cl)ccc2N)c1C
",4.23494,0.650648543357,2.421747403783046
"O=C(NC[C@H](O)c1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccco1
",3.3861,0.7422315134849999,3.157555868905658
"C[C@@H]([NH2+]C[C@@H]1CC=CCC1)c1cc(F)ccc1O
",2.512,0.790477114781,4.163681959676153
"CC(C)(C)[C@H]([NH2+]CCn1cc([N+](=O)[O-])ccc1=O)c1ccc(F)cc1
",2.2464,0.643485936271,3.6439527233855937
"Cc1ccc2ncc(C(=O)N3CCO[C@H]([C@H]4CCCO4)C3)n2c1
",1.66272,0.8526597409890001,3.4332686285328613
"CC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1
",4.1767,0.869411157043,2.1988311800068217
"C[C@H]([NH2+][C@@H]1CCc2ccc(F)cc21)c1ccnc(Cl)c1
",3.1860000000000004,0.8522662701710001,4.052141176420282
"C[C@@H]1[C@H](C(=O)[O-])CC[NH+]1CCOc1c(Cl)cccc1Cl
",0.4154,0.8741836259739999,4.816467391775609
"CC(=O)N1CCN(C(=O)CC[NH2+][C@H](C)C[C@@H]2CCCO2)CC1
",-0.4118,0.75205106345,3.8468463351856936
"C[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1
",3.0561,0.8432618678380001,2.583852014443876
"CC[C@@H](C)[NH+](CC)Cc1cc(C#N)ccc1F
",1.90068,0.834316892205,4.307527115131326
"CN(c1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1F
",1.9516,0.8835851555750001,2.1293279192537824
"Cc1occc1C(=O)NCC(=O)NNC(=S)N[C@@H]1CCCC[C@@H]1C
",1.39182,0.488279543429,3.1238998914663814
"CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1
",2.8498,0.668170565399,1.9513976807318516
"Cc1cccc2nc(N3CC[C@H]([NH3+])C3)nn12
",-0.14168,0.7472460032350001,3.8192869977727066
"CC/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(C)cc1
",4.02902,0.633790411059,2.8219419298584025
"O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(C(=O)c2ccco2)C1
",1.4269999999999998,0.922516856267,2.8699825944909048
"CC(C)(C)Oc1cc(CNC(=O)NC[C@H]2CCC[C@H](O)C2)ccn1
",2.6092,0.769970525784,3.2160367456569685
"CCc1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)n1
",3.44822,0.8088855172730001,2.8541793173462238
"C[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCC[C@@H]1c1cccc(Br)c1
",3.2749,0.8395522326010001,3.074968270581781
"C=CCC[C@H](C)[NH+]1CCC(C(=O)Nc2ccc(F)cc2)CC1
",2.4138,0.7777268833200001,3.773916006269888
"Fc1cc(F)c([C@@H]2CCC[NH2+]2)c(F)c1Cl
",2.1556,0.570469047189,4.534819304169804
"O=C(NCCc1ccsc1)c1noc2c1CCc1sccc1-2
",3.5357,0.777288804728,2.732080753636461
"Cc1nn(C)c(C)c1C[C@@H](C)Nc1ccc([N+](=O)[O-])cc1F
",3.12734,0.671154670828,2.8266566758244984
"COc1ccc(S(=O)(=O)N[C@H]2CCC[NH2+][C@@H]2C)cc1
",0.0878,0.845522810514,3.73030798126408
"CNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
",3.20088,0.552595866316,2.2266106771227374
"COc1cccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)c1O
",3.1835,0.65468408732,2.1141705662277808
"C[C@@H]([NH2+]CC[C@@H](C)[S@](C)=O)c1ccc2c(c1)CCC2
",1.9568,0.853639181454,4.5384936920395775
"Cc1ccccc1O[C@@H](C)CNC(=O)N[C@H](CO)c1ccccc1
",2.7951200000000003,0.7272598931,2.743630106905026
"COc1ccc(/C=C\c2onc(C)c2NC(C)=O)cc1S(=O)(=O)N1CCCC1
",2.90492,0.786225622349,2.5236436393372195
"Cc1cccc(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1
",2.96442,0.874909814957,2.5869108117462356
"CCCOc1cccc(NC(=O)[C@@](C)([NH3+])CC)c1
",1.8245,0.815174941734,3.0369175549960463
"COc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(C#N)o3)CC2)cc1
",1.27118,0.8282852996979999,3.409169181771352
"CC(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccc(Cl)cc1
",4.6722,0.613669013931,3.1312485240651053
"Cc1cc(CN(C)C(=O)N2[C@@H](C)CCC[C@@H]2C)no1
",2.79772,0.820679453187,3.3010254145564764
"C[C@H]1CC([NH+]2CCN([C@@H](C)C(F)(F)F)CC2)C[C@@H](C)O1
",1.0937,0.832163136987,5.338187083446439
"Cn1cnnc1-c1cccc(NC(=O)c2cc(Cl)cc3cccnc23)c1
",3.936,0.5778993691790001,2.2908688740790453
"Cc1cc2c(cc1S(=O)(=O)N(C)C1CCCCC1)OCC(=O)N2Cc1noc(C2CC2)n1
",3.13422,0.6431721267180001,2.8416494347036294
"CC[C@H](NC(=O)N1C[C@H](C)S[C@H](C)C1)c1ccc(OC)cc1
",3.6817,0.894087614259,3.2748939378653232
"C[C@@H](NC(=O)C1CCC1)C(=O)O[C@@H](c1ccccc1)c1ccncc1
",3.019,0.813380095657,2.8153601890820905
"CCN1C[C@H](CN(C)C(=O)c2cc3cc(F)ccc3[nH]2)Oc2ccccc21
",3.6665,0.744917918419,2.9485744873028352
"C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)Cc2ccc(F)cc2)C[C@@H](C)O1
",1.9379,0.669933755564,3.1936909399886715
"Cc1ccc(OCCS(C)(=O)=O)c(CCl)n1
",1.5522200000000002,0.7636624182699999,2.4682711944896556
"C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccco1
",3.193,0.704422859227,3.133109624139042
"CCC(=O)Nc1ccc(S(=O)(=O)NC[C@]2(O)CCc3ccccc32)cc1
",2.1474,0.7244195845360001,2.7747633296137892
"COc1cc2c(cc1OC)[C@H](C)[NH+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@H]13)CC2
",3.6641,0.558077307541,5.062332874723369
"CCC[C@@H]1COCCN1C(=O)CN1CCN(c2ncccn2)CC1
",0.6261,0.801953448462,2.8666936771071785
"COC(=O)[C@H](Cc1ccccc1)NC(=O)CCl
",1.1257,0.642029520454,2.2103126969497677
"CCC[NH2+]C1CCC([NH+](C)CC[C@H]2CCCO2)CC1
",0.3548,0.7025744746179999,5.496588582926568
"CCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2OC)c1
",3.9494,0.8410800184980001,1.7211380902815259
"CCCn1cc[nH+]c1CN1C[C@@H](C[NH+]2CCCCC2)[C@@H](CO)C1
",-0.1787,0.755377189005,5.435637400059841
"C[C@H]1C[C@H]2CCCC[C@@H]2N1c1cncc(C(N)=O)n1
",1.7329,0.885394834692,3.6895602135683614
"Cc1csc(CN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C(C)C)n1
",1.80932,0.8615378661399999,3.433039097789368
"CO[C@@H](c1ccc(Cl)cc1)[C@@H](C)N[C@@H]1CC[NH+](C2CC2)C1
",1.8252,0.8438875680500001,4.78701095368491
"COc1cc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)cc(OC)c1OC
",4.0757,0.531738985618,2.4155197292135338
"Cc1ccc([C@@H](C)N(C)C(=O)N[C@H](C)Cc2cccs2)cc1
",4.39012,0.834452522169,2.886278637996579
"COC(=O)[C@H]1CCCCC[C@H]1NS(=O)(=O)N(C)C(C)C
",1.2829,0.62017290817,3.2310305660772984
"COc1cccc(C[NH+](C)[C@@H](C)C(=O)/[NH+]=C2\C=CC3=NC([O-])=NC3=C2)c1
",-2.2288,0.622821270209,5.344328044470654
"CC(=O)O[C@@H]1CC[NH+](Cc2ccco2)[C@H](C)[C@@H]1C
",1.0245,0.8283596264,4.855664355072555
"CCC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(Br)c2)CC1
",0.9611,0.702856936003,3.427247178526708
"CC[C@H](C)C[NH+]1CCC(N2CCCC2=O)CC1
",0.7022,0.780797342808,4.396590806606069
"Cc1nccn1-c1cncc(N(C)CCCOc2cccc(Cl)c2)n1
",3.52942,0.591245513659,2.564022390022796
"CCC(=O)OCCN1CCN(S(=O)(=O)c2ccccc2)CC1
",0.9461,0.738857470536,1.9195930842339024
"COc1ccnc(NC(=O)[C@@H]2C[C@H]2c2cc(F)ccc2F)c1
",3.1106,0.931871303111,2.9170034071459914
"O=C(N[C@@H]1CC=CCC1)c1cccc(N2CCCNC2=O)c1
",2.4448,0.841906829146,2.8657413319522704
"O=c1onc(-c2ccccc2)n1C[C@@H](O)CN1CCN(c2cccc[nH+]2)CC1
",0.5005,0.6814132703010001,3.681478908264948
"Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)ccc1Br
",3.78482,0.708417406773,2.631722494842
"CCc1nccn1-c1cncc([C@H]2CCCN2C(=O)CCCc2ccccc2)n1
",3.9111,0.594136124763,3.0418239200423938
"COc1ccc(C[NH+](C2CCSCC2)[C@@H](C)C2CC2)cc1
",2.7742,0.863227706167,4.187556126967087
"Cc1cccc(N2C[C@@H](C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)CC2=O)c1C
",1.79744,0.7852713924510001,3.6793118511330647
"CC(=O)NCc1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)s1
",1.5738,0.810027853122,3.1023918823547305
"Cc1ccc(OCCNC(=O)c2cc(F)ccc2F)cc1
",3.08202,0.849276558503,1.6863072449432508
"O=C(NCC#CCOc1cccc2ccccc12)[C@@H]1CC=CCC1
",3.6945,0.670199560377,2.9251087893189123
"N#Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)cc1
",2.81638,0.604116358626,2.237515158170142
"CC(C)OC(=O)CC1=NC(=O)C2=C[C@@H](c3ccccc3)SC2=N1
",3.0798,0.786968791605,3.7478480509937846
"CCn1cncc1[C@@H](O)[C@](C)(C#N)CC
",1.87628,0.8246830979690001,4.043946779184989
"COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccccc1F
",4.6299,0.532198691576,1.9280265535539984
"C#Cc1cccc(N[C@@H](C)C[C@@H]2CCC[NH2+]2)c1
",1.5842,0.760880117498,4.448032589160404
"C[C@H](NC(=O)N1CCC(OCc2ccccc2)CC1)[C@H]1CCCO1
",2.9447,0.893522129492,2.9381178379974635
"CC(C)C[NH+]1CCN(Cn2nnn(-c3ccc(Cl)cc3)c2=S)CC1
",1.26569,0.8174872150489999,3.678690496297711
"Cc1cc(C)c2[nH]c(C)c(CC(=O)NCCCn3nccc3C3CC3)c2c1
",3.91606,0.603576679803,2.6475435731740533
"COc1cccc2c1OC[C@H](NC(=O)N[C@@H](C)[C@H]1CCCO1)C2
",1.8654,0.8941881161830001,3.4320927679594053
"O=C(C[C@@H]1C=CCC1)Nc1ccc(-n2cnc3ccccc32)cc1
",4.3203,0.698189430798,2.6680266658086182
"CC(C)OC(=O)[C@H](C)CNC(=O)[C@@H]1CCCC[NH+]1C(C)C
",0.5361,0.717575435132,4.592576135897258
"COC(=O)[C@@H](NC(=O)c1csc(C)n1)c1ccc(C)cc1
",2.40404,0.880980569146,2.5416214924125353
"C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)C(C)C
",1.9345,0.644644955468,2.348210926819988
"CC(C)(NC(=O)[C@@H]1CCC(=O)N(C2CCCC2)C1)C12CC3CC(CC(C3)C1)C2
",4.2788,0.751862473517,4.481366198508816
"CCN(C(=O)NCCOC)[C@@H](C)c1cccc(OC)c1
",2.4341,0.7803121383830001,2.526727677499608
"O=C(CN1CC[NH+](C[C@@H](O)C2CC2)CC1)NCc1ccccc1
",-0.7258,0.649258925321,3.654674312424661
"CN(Cc1ccccc1F)C(=O)C[NH+](CCO)[C@H]1CCCc2ccccc21
",1.7389,0.784728569055,3.9069877590822286
"Cc1ccc(OCCCCNC(=O)Nc2ccc3c(c2)COC3)cc1
",4.00592,0.722397917859,2.0816919105707417
"O=C(C=C1CCSCC1)N1CCOC[C@H]1C[C@@H](O)c1ccco1
",2.3839,0.855346135578,4.043989409244687
"C[C@H]1CC[C@H](C)N(C(=O)c2cccc3ncccc23)C1
",3.4954,0.77508219242,2.7407670873514562
"COc1ccc(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1
",2.1991,0.748798253953,1.9717063849358605
"O=C(N/N=C/c1cccs1)c1ccc2ccccc2c1
",3.6652,0.561528903437,1.9538748566691415
"O=C(N[C@H](c1nccs1)C1CC1)N1CC[C@@H]2CCCC[C@@H]21
",3.5683,0.90509943006,3.549094150669373
"Cc1cccc([C@@H](C)CNC(=O)Cc2cccnc2)c1
",2.85242,0.899066004779,2.3593200808856967
"CC[C@@H](C(=O)N1CCC[C@H](CNS(N)(=O)=O)C1)c1ccccc1
",1.2119,0.825665193513,2.9668302602779817
"O=C(NC1CC[NH+](Cc2ccc(Cl)c3cccnc23)CC1)C1CCCCC1
",3.132,0.8362401655230001,3.2947314146130946
"O=C(CC[S@@](=O)c1n[nH]c(C2CC2)n1)NC(=O)NCC(F)(F)F
",0.5679,0.704417363537,3.6481723724291726
"C[C@@](O)(CNCc1cnn(-c2ccc(F)cc2)c1)c1ccsc1
",3.0702,0.721056943058,3.023518368368718
"Cn1ccnc(NC(=O)CCCNC(=O)c2ccc(F)cc2)c1=O
",1.0681,0.784350851747,2.0604300485365155
"CCN(C)C(=O)N1CCO[C@H](C(N)=S)C1
",0.045,0.7010159285780001,3.3588684974155827
"Cc1ccc(S(=O)(=O)[C@@H](C)c2nc(-c3ccccc3C)no2)cc1C
",4.19676,0.672784231937,2.7611750428819537
"CC[NH+]1CCC([C@@H](C)[NH2+]CC2CCC2)CC1
",0.0532,0.679509757605,5.5532700078061525
"COc1cccc(NC(=O)Nc2nnc(COc3ccccc3)s2)c1
",3.7697,0.681353184367,1.939123944290445
"CCC[C@H](CS)CN1C(=O)Cc2ccc(Cl)cc21
",3.5752,0.799228944657,3.1012541892189662
"CN(Cc1ccccc1Br)C(=O)[C@@](C)(N)C(F)(F)F
",2.6872,0.916580133891,3.0130192043967794
"COC(=O)[C@H](NC(=O)CCC(C)C)c1ccc(F)c(F)c1
",2.7313,0.817634154426,2.56849394409878
"CS(=O)(=O)N1CCCN(C(=O)c2cccnc2Nc2cccc(F)c2)CC1
",2.0718,0.865164638213,2.1744223181133258
"N#CC1([C@H](O)c2ccc(Cl)c(F)c2)Cc2ccccc2C1
",3.82128,0.887801635246,3.2509289599304068
"COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1
",2.39612,0.74506904477,2.3691901620452795
"CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1
",2.8934,0.567564715373,2.2626095425672808
"CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCCC2
",3.4152,0.908291077487,1.9190731213337384
"CC[NH2+][C@@H](C)c1ccn(C[C@H]2Cc3ccccc3O2)c1
",2.1361,0.8903866623100001,4.156088726329538
"COc1ccc(NCc2n[nH]c([C@H](N)c3ccc(Cl)cc3)n2)cc1
",3.1269,0.631111326089,2.837129185946166
"Cc1nn(C)c([C@H](C#N)c2cccs2)c1S(=O)(=O)N(C)C
",1.6958,0.8640129695029999,3.437827185857022
"Cc1nnc2ccc(N3CCC[C@@H]3c3ccc(F)cc3)nn12
",2.91332,0.723201246421,2.800233880029193
"Cc1n[nH]c(-c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)n1
",2.72002,0.7650907393590001,2.2880363410211717
"Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)[C@H](C)C2)cc1C
",3.00398,0.7307243416629999,2.662090477647684
"CN(CC[C@@H]1CCCC[NH+]1C)C(=O)NC1CCCC1
",1.0277,0.795737882539,4.294521962879948
"CCOc1ccc(CNC(=O)[C@@H]2CCCN(c3nccc(C)n3)C2)cc1
",2.71652,0.859762130909,2.509417483459941
"Cc1cc(NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)c2ncccc2c1
",3.68592,0.73429758905,2.738620038658945
"Cc1ccc(NC(=O)NCC2(O)CCCCCC2)cc1
",3.20182,0.731270946054,1.992008103083748
"NC(=O)COc1ccc(CN2CCO[C@H](C(F)(F)F)C2)cc1Cl
",1.9672,0.8844215917139999,2.8700054812558307
"Cc1c(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cnn1C(C)C
",2.24702,0.869148457014,2.2604912655284792
"C[NH2+]C[C@H]1CCO[C@@H]1c1cccc(Br)c1
",1.7199,0.896538670259,4.125306376680516
"Cc1cccc2nc(CNc3ccccc3C(F)(F)F)cn12
",4.273619999999998,0.750664474136,2.29062757554904
"COCc1cccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)cc3)cs2)c1
",4.45518,0.54332504165,2.737765895894244
"CCn1c(C)cc(C[C@H]([NH3+])CCC(=O)OC)c1C
",1.23104,0.784483030317,3.612889650757428
"O=C(NC1CC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
",2.1604,0.881675789243,2.5070007765855014
"Cn1cc(C=C2C(=O)c3ccccc3C2=O)c(-c2cc3ccccc3o2)n1
",4.2959,0.381314650326,2.459207618642756
"CC(C)c1nccc(C[NH+]2CCC[C@@H](C(=O)Cc3ccccc3)C2)n1
",2.2067,0.880844486439,4.090594127326944
"C[NH+](C)C(C)(C)[C@H](N)Cc1nccs1
",-0.064,0.759220758899,4.464756213784053
"COc1ccc(C[NH2+]Cc2cc(F)c(F)c(F)c2)cc1OC
",2.3847,0.8317897142790001,2.9599175564301365
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)NCCc1cccnc1
",2.763,0.807557722473,3.8003250013510126
"O=S(=O)(NC[C@@]1(O)CCc2ccccc2C1)C1CCCCC1
",2.1585,0.895179309465,3.0536308237105114
"CCCNC(=O)c1cccc(NC(=O)N[C@H]2CCCn3c(C)nnc32)c1
",2.38292,0.7658769579420001,2.7880631217135807
"CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1
",3.2183,0.716794849294,2.250081856157667
"COc1cccc(-n2ccnc2S[C@H](C)C(N)=O)c1
",1.8468,0.8522789492560001,2.589208908493223
"CN(C)c1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(Cl)cc2)cc1
",5.2333,0.610076135952,2.0465297580418174
"CCN(Cc1cccc(NC(=O)N2CCCCC[C@H]2CC(C)C)c1)C(C)=O
",4.8776,0.7391978550339999,2.728434571218917
"CCCc1noc(CS(=O)(=O)c2nccn2-c2cc(C)ccc2C)n1
",2.79854,0.666987273504,2.686963763649171
"O=C(CSc1nncs1)NC1CC[NH+](CC2CCCCC2)CC1
",1.374,0.765130464591,3.6713728046480414
"Cc1cc(-c2cc(C(=O)[O-])c[nH]c2=O)ccc1Cl
",1.36722,0.897839465642,2.6604697431033757
"CCOc1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1ccnc1CC)CC3
",2.9104,0.7613677426350001,2.506717489463661
"CC[NH2+][C@H](C)c1ccc(N(C)C(C)C)cc1O
",1.8811,0.8258092278579999,3.955711191221453
"C[C@@H]1[C@](O)(c2ccccc2)NC(=O)[C@]12C(=O)N=C(N)[C@H]2C#N
",-0.37882,0.631097118144,4.872161818725218
"C[C@H]1CC[C@@H](C)N(C(=O)c2ccc(C(=O)N3C[C@H](C)CC[C@@H]3C)cc2)C1
",4.2078,0.76479646117,3.298511033928917
"C[C@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)c1cc(F)ccc1O
",3.7869,0.870150020533,3.069426642327461
"CN(C)c1ncnc(NNC(=O)COc2ccc(Cl)cc2Cl)c1N
",1.9537,0.670541253165,2.4006369997942136
"COC(=O)C1(N2C(=O)c3ccccc3C2=O)CC1
",0.9882,0.583602009354,2.3532235892572206
"CCC[C@H](C)n1c(CCCl)nc2c(C)nn(C)c21
",3.2206200000000003,0.768780128435,3.4301313697527176
"Cc1cnc(CNC(=O)N[C@H](C)c2ccc(C)c(F)c2)s1
",3.4594400000000003,0.889134753366,2.7564135348528542
"O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1F
",3.928,0.8281696703929999,1.7563349586999966
"CCOC(=O)[C@H](C)N1CCC(NC(=O)C(C)C)CC1
",1.1746,0.7715398882089999,2.5059348198737403
"Cc1nn(CCOc2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCCCC1
",2.89264,0.7655497952529999,2.1572402376196145
"N#Cc1ccc(Cn2cnc(NC(=O)N3CC[C@@H]4CCCC[C@@H]43)n2)cc1
",2.99448,0.912273628337,3.195575923124084
"C=CCn1c(-c2cc3ccccc3o2)nn(CO)c1=S
",2.96309,0.5861839420780001,2.7917886698853653
"CC(C)N1CCc2nc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2C1
",4.2848,0.498271800062,2.636258957789438
"COc1ccc(-c2nnc(SC3CCCCC3)o2)cc1OC
",4.1786,0.7913086089229999,2.240530809109835
"C[C@@H]1CCCCN1C(=O)NCc1cccc(NC(=O)N(C)C)c1
",2.8641,0.893051772281,2.5233781804316533
"O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCCC1
",3.4263,0.822402468393,2.548804957239128
"CN(C)C(=O)c1ccc(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cc1
",-1.0024,0.6872273841150001,3.357545994835889
"CCOc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1
",4.2360000000000015,0.7601788157520001,2.1010862712516762
"COCC[C@H](C)NC(=O)C(=O)Nc1cccc(N2CCCCCC2)c1
",2.5467,0.774581210195,2.539235130497952
"O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
",4.4471,0.50903197588,2.05308750029956
"CCOc1cc(CNC(=O)N2CCC[C@@H](C)C2)ccc1OC(F)F
",3.6282,0.836605167157,2.5729053352997333
"CCc1ccc(O)c(C(=O)N[C@@H](c2ccc(F)c(F)c2)c2ncon2)c1
",3.1352,0.7208649876100001,3.068639409698089
"CC(=O)N1CCC(C(=O)N2C[C@@H](C)O[C@H](C)C2)CC1
",0.8807,0.720058293938,2.8581322192902032
"CC(=O)N[C@@H](C(=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)C(C)C
",1.3367,0.6890506811370001,4.103344879835305
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)cc1
",2.04012,0.722359213801,3.2194665250531003
"C[NH2+]C[C@H](Cc1ncnn1CC(C)C)c1ccccc1Cl
",2.107,0.854788421832,3.67062700425896
"CC(C)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1
",4.4809,0.845643122744,1.6037747807972274
"COc1ccc(Br)cc1C(=O)N/N=C/c1ccc(N2CCCC2)cc1
",3.8218,0.592374842678,2.014966620792027
"CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)c(F)c2)c1
",3.7087,0.7220620520569999,2.063678596734899
"O=C(CC1[NH+]=c2ccccc2=[NH+]1)N1CCOCC1
",-4.3244,0.533575817281,3.9311747873852383
"CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)c(F)c2)o1
",2.94332,0.7980123061900001,2.7285540997614484
"COc1ccc(CNc2ncnc(Nc3cccc4ccccc34)c2N)cc1
",4.5763,0.439801672579,2.054860452730205
"Fc1ccc(Br)cc1OC(F)(F)Cl
",3.7561,0.7250419664550001,2.455560564488465
"Cn1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1
",0.9836,0.8652646476870001,5.375752142679188
"CN(C(=O)c1cncc([C@@H]2CCC[NH+](C)C2)n1)C1CCCCC1
",1.2734,0.923960921372,4.287695776012248
"CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1
",3.2578,0.835939505475,2.372514862716894
"COc1c(C)cnc(CNC(=O)Cn2nnnc2C(C)C)c1C
",1.13334,0.8688002140600001,2.5707639487980085
"CC(C)Oc1ncnc(N(C)[C@H]2CCS(=O)(=O)C2)c1N
",0.4693,0.880319674982,3.282788097080028
"CCn1c(-c2nc(C(=O)NCc3cccc(OC)c3)cs2)cc2ccccc21
",4.7233,0.494328011733,2.2171357497908666
"Cc1ccc(NC(=O)[C@@H](C)[NH+](C)CCC(C)C)c(C)c1
",2.19124,0.823389928122,3.7364935559176464
"CCOC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCN(C(=O)OCC)C2
",5.06,0.584181088482,2.5829578061366103
"CC(C)CCCCNC(=O)N[C@H]1CCC[C@H]1CO
",2.2729,0.613154932521,2.942520855603755
"O=C(NCc1ccc(Cl)cc1)Nc1cc(N2CCOCC2)ncn1
",2.2883,0.888308168654,2.1164853314625454
"Cc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
",1.91322,0.7991729365449999,2.035407546161613
"CSc1nc2ncnc(N3CCC[C@@H](C)[C@H]3C)c2s1
",3.4330000000000003,0.7773010211210001,3.642857860315845
"O=C1O[C@H](Nc2cc[nH+]cc2)c2ccccc21
",1.7818,0.801263701751,3.9661108835291454
"C[C@@H](CCO)S[C@@H](c1cccc(F)c1)[C@@H](C)[NH3+]
",2.0013,0.823839968955,4.044681419331448
"O=C([O-])CC[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",-2.0256,0.618880687946,6.0666083594720535
"C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)C1=O
",0.3,0.665954465628,2.97784798277843
"CC(C)(C)OC(=O)N1CCN(CCO)CC1
",0.5314,0.76648121903,1.9019152016452916
"O=C(CN1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1)Nc1ccc(F)cc1
",3.3361,0.621878379887,2.260051221067103
"CCSc1ccc(C(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1
",4.71774,0.642625127641,2.207192081247065
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cc(=O)nc2sccn12
",2.2139,0.5573647733470001,2.6358504125405844
"C[C@H]1CN(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)C[C@H](C)O1
",2.0934,0.8216392096870001,2.8007905249434124
"COc1ccc(-c2cc(CC3(C(=O)[O-])CCN(C(=O)C4CCCC4)CC3)on2)cc1
",2.4416,0.7242755393629999,2.771648451342843
"CCc1c(C)sc2ncn([C@@H]3CCCCNC3=O)c(=O)c12
",2.17002,0.927592341933,3.1452874996957263
"CC(C)n1ncc2cc(/C=C/C(=O)N[C@H]3CCCC[C@@H]3C)c(=O)[nH]c21
",3.0136,0.829393962869,3.602148797656616
"FC(F)(F)c1ccc(-c2nc(-c3ccccc3)cc(N3CCC[NH2+]CC3)n2)cc1
",3.6029,0.7136268310930001,2.9387127237190285
"Cc1noc(C)c1C/C([O-])=N/c1nc(C(C)C)n[nH]1
",1.16594,0.665802467381,3.5784143281399023
"CNC(=O)CNC(=O)Nc1cc(F)cc(F)c1
",0.8323,0.7472842353810001,1.9833154112719955
"CCOc1ccc(C2=N[C@H](c3ccc(F)cc3)[NH2+][C@@H](c3ccccc3O)C2)cc1
",4.1263,0.6610360873960001,3.639439955528669
"CCCC(=O)N[C@H]1CCCN(c2[nH+]ccn(CC(C)C)c2=O)C1
",1.2035,0.8663937829430001,3.807373132354732
"CNC(=O)c1cccc(CCN[C@@H](C)c2nccs2)c1
",2.396,0.8586417437649999,2.598324129468692
"O=C(CSc1nnnn1C[C@@H]1CCCO1)NC(=O)NC12CC3CC(CC(C3)C1)C2
",1.7388,0.679550971709,4.29008808894204
"Cc1cccc(C)c1NC(=S)N/N=C1/C[C@H]2CC=C[C@H]12
",3.54184,0.483859476009,3.488456965893968
"CC[C@H]1CCC[C@@](C[NH3+])([C@]2(O)CCO[C@H](C)C2)C1
",1.7449,0.814051706247,4.894087431995633
"O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2F)CN1C1CCCCC1
",4.8723,0.608617636456,2.7406407526215784
"Cc1ccc(C#N)c(Nn2c(C)ccc2C)n1
",2.55524,0.85403509831,2.8094914590909656
"CC(C)COc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
",3.2912,0.860847560669,2.438079307096002
"O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",4.2511,0.413464639329,2.245321333859657
"C[NH2+][C@@H]1CCC[C@@H]1SCc1cc(C)cc(C)c1
",2.6509400000000003,0.865803004322,4.108275819144705
"C[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1)c1cccnc1
",3.825,0.8868774762360001,2.969046685347811
"CN(C)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)cc1
",4.0829,0.585324403165,2.2171332975896
"Cc1nnnn1-c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1
",2.99052,0.723140289798,2.047678477317911
"CSC(C)(C)CNC(=O)C1(c2ccccc2)CCOCC1
",2.9926,0.8993478343279999,2.6845351458559
"C[C@@H](NC(=O)Cc1noc2ccccc12)c1cccc(-n2cccn2)c1
",3.4334,0.588274234614,2.751356042164396
"O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H](c1ccccc1)c1cccs1
",1.9419,0.7046433668440001,3.0113719325985158
"Cc1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccnn3Cc3ccccc3Cl)C2=O)c(C)o1
",3.20034,0.546252815373,3.0716928167725133
"Cc1n[nH]c(=S)nc1/C=C\c1ccc(Cl)cc1Cl
",4.31981,0.8046075126510001,2.7791954259919147
"Cc1nn(C)cc1CN1CCOC[C@H]1CC(C)C
",1.97542,0.8238304793610001,3.0866298815266577
"COc1cc(Br)c([C@@H]2C[NH+]=C(N)N2C)cc1OC
",-0.1519,0.8401953486220001,3.8805156711655897
"COCCn1nnc(-c2cccc(OC)c2)n1
",0.9951,0.782722183972,2.06735480790021
"COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccccc1
",3.3003,0.52219106148,2.9625325056229865
"C[C@H](c1ccccc1)c1nc(CC#N)no1
",2.28748,0.785655811636,2.9747769643278907
"O=C(Cc1ccccc1NC(=O)c1cnc2cc(-c3ccccc3)[nH]n2c1=O)NC1CCCCC1
",3.9333,0.384120709142,2.536366098988424
"CCc1ccccc1NC(=O)C[C@@H]1CSc2nc(C)c(C)c(=O)n21
",3.0981400000000003,0.855747542691,2.932983865724532
"O=C(c1ccccc1C(=O)N1CCC2(CC1)OCCc1ccsc12)N1CCCC1
",3.6883,0.737947283705,3.074044734522033
"C[NH2+][C@H](CCC(C)C)C(C)(C)[NH+](C)C
",-0.0925,0.618969516843,5.234306733534575
"C#CCCN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1
",1.5945,0.7969087574779999,2.2048943424515564
"CC[C@@H]1CCC[C@@H](NC(=O)N(C)C2CCC2)C1
",3.1491,0.79352454118,3.0071467479499407
"c1cn(CCC[NH2+]Cc2csc(-c3ccsc3)n2)c[nH+]1
",1.6409,0.66851392465,4.548536564622207
"Nc1ccc([C@@H]2CCC[NH2+]2)cc1OC(F)(F)F
",1.5657,0.7863278865309999,4.143297639666627
"O=C(CSc1nnnn1-c1ccccc1)NC1CC1
",1.033,0.836576374682,1.936229642825216
"C[C@@H]1CCC[C@H]([NH+](C)CCC2OCCCO2)C1
",1.2329,0.8107784172560001,4.777466444244422
"CC[C@@H](C)NC(=O)Cn1c([C@H](C)NC(=O)c2ccc(Cl)cc2)nc2ccccc21
",4.0954,0.590137131497,2.763484094722809
"Cn1cc(C(=O)NCc2ccccc2CO)c(-c2ccc(F)cc2F)n1
",2.7876,0.7334251699950001,2.229938235512133
"Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)ccc21
",2.3305,0.573444407802,2.298790581430449
"C[NH+](C/C=C/CS)CC(C)(C)O
",-0.242,0.41815967085,5.553328999572854
"O=C(NCc1ccc(F)cc1)NCC1CCN(c2cnccn2)CC1
",2.3315,0.875238211612,2.1639968631524056
"O=C(CCNC(=O)c1ccsc1)Nc1ccccc1F
",2.6458,0.886658714332,1.8469465646222056
"CC[C@@H]1CCCC[C@@H]1/C(C)=C/CC[NH2+]C
",2.7324,0.527974148723,4.4791328780860855
"COC(=O)[C@H](Cc1ccccc1)NCn1nnc2ccccc21
",1.7627,0.7078882206129999,2.58334181059813
"Cc1cc(C)nc(SCC(C)(C)C(=O)NN)n1
",1.20164,0.280726813213,2.788580427994402
"CC(C)[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(F)c(F)c1F
",3.4927,0.377524610262,3.18964380390346
"CCc1noc(CN(C)C(=O)NCCc2cccc(Cl)c2)n1
",2.6695,0.8837334086759999,2.2673950693455662
"CC[C@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@H]1N1CCOCC1
",1.5062799999999998,0.818449362353,3.2335825888654064
"O=C(NCc1ccc2c(c1)OCCO2)NC[C@H]1CCC[C@@H]1O
",1.418,0.793895884367,2.9296011041062897
"CCSC[C@@H](C)N(C)C(=O)c1ccn(-c2ccc(F)cc2)n1
",3.225,0.806992397908,3.0029343726206164
"Cc1ccc(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccco2)cc1C
",4.9397400000000005,0.471739902939,2.470440745697049
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)NCc1cnn(C)c1
",2.1884200000000003,0.7878802267560001,2.069520915878132
"COc1ccccc1NC(=O)c1occc1COc1ccccc1
",4.1195,0.712969374499,1.8676244523416676
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)CNC(=O)CC1CCCCC1)C2
",0.7874,0.706370982289,5.090661503819623
"CN1C(=O)/C(=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21
",2.3967,0.609578421441,2.347542951002122
"CC(C)c1n[nH]c([C@@H]2CN(C(=O)[C@H](C)Oc3cccnc3)CCO2)n1
",1.6905,0.893384500209,3.5111762237516477
"Cc1nc2n(n1)CCC[C@@H]2N[C@H]1CCCSc2ccc(Cl)cc21
",4.29162,0.8425047491050001,3.6998112232515754
"CC(C)Cc1ccc([C@H](NC(=O)[C@H]2CCC(=O)N2)C2CC2)cc1
",2.7310000000000003,0.8437743759299999,3.0170961256625968
"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nc3ccccc3s1)CC2
",5.5227,0.412265730082,2.840541567101217
"FC(F)(F)COc1cc(CNc2cccc[nH+]2)ccn1
",2.4489,0.916756971355,3.457215390533138
"Cc1cc(C(=O)N(C)CC(C)(C)C)nn1-c1ccc(Br)cc1
",4.0613199999999985,0.793622101032,2.3307116231580736
"CCn1cc(/C=C2/Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)c2ccccc21
",3.6164,0.537218489231,3.4666152094348885
"CC(C)(C)CCCNC(=O)[C@H]1CCCCN1C(=O)c1ccc([O-])nn1
",1.4874,0.8217089716079999,3.2923556448886435
"CC[C@@H](C)[C@H](C(=O)[O-])S(=O)(=O)c1cccc(OC)c1
",0.6335,0.779346452506,3.3997605269825115
"CCN(CC)C(=O)[C@H]1CCC[NH+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]
",0.7375,0.611727364645,4.760835724726119
"COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)Cc1coc2cc(C)c(C)cc12
",3.68014,0.581975042823,2.330382837186754
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCCCn3cccn3)c2)C1
",2.3698,0.718791750152,3.0033341505159834
"COc1cc(Br)c(C(=O)c2ccc(N)c(C)c2)c(OC)c1
",3.58792,0.6594956966300001,2.2028549564645594
"COCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc4ccccc4c3)[nH]c(=O)c2c1C
",4.98632,0.31401946173,2.6328512560499497
"COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2
",3.9329,0.710758624628,3.3939927679594044
"CC(=O)N[C@H](C(=O)N1CCC(C(=O)N(C)C)CC1)C(C)C
",0.4739,0.836907546914,2.5791033347081718
"CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1
",2.6795,0.90168844386,2.154060867854616
"NS(=O)(=O)CCCC(=O)N1CCC(Cc2ccccc2F)CC1
",1.6755,0.860837803087,2.2129145325892186
"O=C(N[C@@H]1CCCc2ccc(F)cc21)[C@@H]1CCn2c[nH+]cc2C1
",2.1975,0.910123844179,4.13929847927913
"COCCC[C@]1(CO)CCCN(C(=O)CNC(N)=O)C1
",-0.3176,0.577903566029,3.0880557893877203
"CCn1c(C[C@@H]([NH2+]C)[C@H]2CC[C@H](C)C2)nc2ccccc21
",2.5967,0.8981260024529999,3.96031591611704
"COc1ccc(F)cc1NC(=O)c1cc(C)nc2onc(C)c12
",3.23964,0.789844619418,2.1504813595122947
"CN(C(=O)Cc1ccccc1O)[C@@H]1CCC[NH+](C)C1
",0.0702,0.8326886951710001,4.117007545850436
"COC(=O)c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cc1
",2.9943,0.716794900145,1.6764872801326869
"O=C(/C=C\c1nc2ccccc2o1)Nc1cccc(C(=O)NC2CC2)c1
",3.3719,0.679884872719,2.161062104848277
"CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC[C@H](N2CCNC2=O)C1
",2.7596,0.8504792806229999,3.2459035976845634
"CCC[C@](C)(Nc1cccc(Br)c1)C(=O)[O-]
",2.1697,0.904625018077,3.1831123691657224
"O=[N+]([O-])c1ccc(C(=S)NCc2ccccc2)cc1
",3.0601,0.521595697201,1.8424668922424663
"Cc1cc(C)nc(NC(=O)[C@@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)n1
",1.92424,0.7442331465950001,3.030115743787149
"[NH3+][C@@H](CC(=O)[O-])c1ccc(C(F)(F)F)cc1F
",0.2675,0.8018760168440001,3.8800731492634113
"C[C@H]([NH3+])Cc1c2c(c(Br)c3c1OCC3)OCC2
",1.4918,0.907908419958,4.257399460452222
"CC(C)CCO[C@@H]1CCN(C(=O)c2ccccc2-n2cnnn2)C1
",1.9395,0.8142455551379999,2.8394930655448274
"Cc1cccc(C[C@@H]([NH2+]C2C[C@@H](C)O[C@H](C)C2)C2CC2)c1
",2.8355200000000003,0.879419051813,4.244082356795008
"[NH3+]CCC(=O)OC[C@H]1CCC[NH+]2CCCC[C@@H]12
",-0.991,0.653249720617,5.591603335924171
"COc1ccc(-n2nc(C(=O)NCc3ccc(C)nc3)cc2C)cc1
",2.82274,0.7725204438400001,2.0551632621788087
"FC(F)(F)Oc1ccc(CCSc2ncn[nH]2)cc1
",3.0381,0.8499396288689999,2.3534720204475943
"C[C@H](NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCC[C@@H]2O)c1ccccc1
",4.5648,0.476428766077,2.86139063695328
"CCN(CCC(=O)[O-])C(=O)C1(C)CCCC1
",0.5552,0.7010265601729999,3.128014664972662
"Cc1n[nH]c2ncc(NC(=O)NCCC[C@H]3CCCC[C@H]3O)cc12
",2.71912,0.629461746638,3.3548448422975112
"Cn1cc(C(N)=O)c(NC(=O)CCc2cccc([N+](=O)[O-])c2)n1
",0.9985,0.613842494944,2.3319859268199874
"C[C@H](c1cccs1)N(C)C(=O)C[NH+]1CC[C@](O)(C(F)(F)F)C1
",0.8495,0.869078628192,4.8019341926369465
"COc1ccc(CCn2c([C@@H]3CCCO3)nc3ccc(Cl)cc32)cc1OC
",4.8011,0.583190679732,2.7054408670769075
"C[C@](O)(CNC(=O)c1ccccc1Br)C1CC1
",2.3399,0.8971476764390001,2.6003144688134263
"COc1ccc2oc(C(=O)Nc3ccccc3C(C)=O)c(C)c2c1
",4.20472,0.701533794261,1.9485531254595931
"O=C(NC1CCN(c2cccc[nH+]2)CC1)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.5934,0.8732181928560001,5.292236374651655
"C[C@](O)(CNC(=O)c1ccc(OC(F)F)cc1)c1ccc(F)cc1
",3.0646,0.840340993971,2.5298799308534328
"O=C1S/C(=C\c2cccs2)C(=O)N1c1ccccc1
",3.989,0.7562837563920001,2.129023488979062
"[NH3+][C@@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1
",0.9588,0.826049187292,3.8026819881662184
"COc1ccc(N[C@@H](C)C(=O)N[C@H](C)c2ccccc2OC)cc1C
",3.69002,0.7834124659649999,2.631382338029285
"Cc1ccccc1CCNC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2
",2.92552,0.8413474987109999,2.496202384019078
"COCCC[NH2+][C@@H](C(N)=O)c1ccccc1
",-0.1871,0.649703571763,3.63170385396
"C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O
",3.4068,0.5881748075419999,2.7764092175320543
"CC(C)c1ccc([C@@H](C)[NH2+]Cc2cnn(C)c2)cc1
",2.3681,0.8782260206299999,3.5773017967370544
"Cc1cc(CC(=O)NCC2(O)CCCCCC2)no1
",1.72702,0.8200121758230001,2.4249284307040053
"Cc1cc(C)c(C(=O)CN)cc1C
",1.7532599999999998,0.7044995120759999,2.0484103382441194
"CCNC(=O)C[NH+](CC)Cc1nc(C)cs1
",-0.00758,0.758355286057,4.255450147666293
"O=C(CSc1nnnn1-c1ccccc1)c1ccccc1O
",2.3429,0.575750827212,1.9801387418021417
"C[C@@H](C[NH3+])c1ccc(S(C)(=O)=O)cc1
",0.4355,0.809844497174,3.113311723139564
"CCc1nc(C(=O)N2CC[C@H](C)[C@@H]([NH3+])C2)n[nH]1
",-0.5404,0.7540633120579999,4.210949039275638
"CC[C@H](C)[C@H](O)[C@]1(C[NH3+])CCc2ccccc21
",1.5195,0.822781933625,4.253089090291384
"CO[C@@H](C)c1nc(CN(C)C(=O)Nc2cccc(Cl)c2F)cs1
",4.3069,0.831331485024,3.0188340526844013
"O=C(N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1)c1ccncc1
",2.7657,0.7863533317129999,2.5282580664558925
"CCOC(=O)Nc1ccc(NC(=O)N(C)[C@H](C)Cc2cccs2)cc1
",4.4114,0.76618109044,2.63815408731578
"COC(=O)[C@H]1[NH+]=c2ccccc2=C2NC(=O)C(c3ccc(F)cc3)=NN2[C@H]1C(=O)OC
",-2.4755,0.557576545074,4.28988008281636
"CC(=O)Nc1cccc([C@@H](C)NC(=O)N(C)[C@@H](C)c2ccc(C)s2)c1
",4.47852,0.790844675533,3.017929534566764
"CCOC(=O)c1c(NC(=O)c2cccc(C)c2[N+](=O)[O-])sc2c1CCCC2
",4.27252,0.44926837579,2.2876053464534056
"C[C@H](CNC(=O)N(C)Cc1ccc(Cl)nc1)C[NH+]1CCCCC1
",1.5813,0.7800514693970001,4.074740832058874
"NC(=O)c1cc(Cl)ccc1OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
",4.3183,0.6971611118500001,2.1365971916900808
"CCCc1nnc(NC(=O)C(=O)N(C)Cc2ccc(N(C)C)cc2)s1
",2.1537,0.800602635753,2.4164806676147688
"COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(Cl)cc2Cl)[C@H]1C(=O)c1ccccc1
",3.3275,0.456835116515,3.40699772824376
"C[C@H](NC(=O)c1ccncc1Cl)c1ccc(C(F)(F)F)cc1
",4.2448,0.878189354381,2.4413541204138074
"CC(C)(NCC(=O)NCC(F)(F)F)c1ccc(F)cc1Cl
",2.9823,0.808652121946,2.546815368683916
"O=C(OC1CCCC1)c1ccc(NC(=O)N2CCC[C@@H]2c2ccccn2)cc1
",4.55,0.756491432684,2.653729564925362
"Cc1cccc(Cc2cnc(NC(=O)[C@H]3C[C@H]4CC[C@@H]3O4)s2)c1Cl
",4.20172,0.851178150214,4.327762689821848
"O=C(NCc1nnc2n1CCC2)Nc1cccc(-n2cccc2)c1
",2.3367,0.7747289540610001,2.3908982427765846
"CSC[C@H](C)N(C)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",3.4301,0.847266553888,2.835196437840228
"C[C@H](Nc1ccccc1CCC(F)(F)F)c1nc(C2CC2)no1
",4.615,0.80484222292,3.001001257354732
"COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)SC2=S)cc1
",4.3779,0.386839120767,2.6940702818517352
"Cc1cccc(NC(=O)C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1C
",2.9956400000000003,0.636052791805,2.564371889513584
"CCc1nc(CCNC(=O)N(C)[C@H](C)Cc2cccs2)sc1C
",3.89052,0.7955012847740001,3.1423358727393467
"COc1ccc(Br)c(C(=O)OCc2csc(-c3ccsc3)n2)c1
",4.9997,0.532610431531,2.3026586540927148
"C[C@@H](CCCO)NC(=O)N[C@@H](C)Cc1ccc(Cl)cc1Cl
",3.3846,0.7022889695460001,2.896406653282876
"O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
",4.0341,0.557110596627,2.658528958777288
"CC[NH2+][C@@H]([C@H]1CCOC2(CCC2)C1)[C@@H]1COCCO1
",0.703,0.832080839573,5.237249624814059
"O=C(Nc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1
",0.9361,0.8679081493899999,2.7497673990592606
"Cc1ccc([C@@H]2[C@H](C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)CC(=O)N2C)cc1
",2.98382,0.737166699142,3.0911785092543465
"N#Cc1ccc(C[NH+]2CCC(c3ccnn3CCO)CC2)o1
",0.30258,0.851812425036,4.19302888603291
"C[NH+](CC(=O)NC1CC1)Cc1ccc(N2CCOCC2)cc1
",-0.1835,0.791066354636,3.4486967577764465
"O=C(Nc1cccc(Cl)c1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
",3.793,0.750717160041,2.3628938153539973
"COC(=O)c1ccoc1C[NH+]1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1
",1.2032200000000002,0.794359313766,4.153034802651384
"CC[C@@H](C)NC(=O)C1(CC(C)C)CCCC1
",3.5076,0.744653181266,2.8859545874125936
"CCOC(=O)c1cc2cc(NCc3nnc(C4CC4)o3)ccc2s1
",3.9505,0.6596335368399999,2.510135814023462
"CC(C)[C@H](CNC(=O)c1nc[nH]n1)[NH+]1CCCC1
",-0.7622,0.6737664373510001,5.074021664332087
"COC1CCN(CC[NH2+]Cc2cc3cc(C)c(C)cc3o2)CC1
",2.22384,0.833047787445,3.2854187939528545
"CCCCOc1cccc(CNC(=O)[C@H]2CCO[C@@H]2C)c1
",2.9067,0.7791962577570001,2.9152515115824698
"O=C(NCC1(C2CC2)CCC1)N[C@@H](CO)c1ccc(Cl)c(F)c1
",3.392,0.7283592154690001,3.126570316420665
"Cc1ccccc1[C@@]1(C)NC(=O)N(CCOc2ccccc2)C1=O
",2.84102,0.854422283602,2.4324580468550785
"Fc1ccc(COc2ccccc2C[NH2+]C2CC2)cc1
",2.6305,0.856408298777,2.719461153481623
"C=C(C)CSCc1coc(-c2ccc([N+](=O)[O-])cc2)n1
",4.0591,0.4389323663,2.5126630481386893
"C[C@H](O)CC[NH+](C)Cc1cc(Cl)c2c(c1)OCCCO2
",1.2869,0.870878820739,4.2449476975307485
"C[C@H]1CCC(=O)/C(=C/c2ccccc2)C1
",3.4591,0.620787660393,2.519383595805566
"CCC[C@H](/C([O-])=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1
",2.7266,0.567458873491,2.8973517187670126
"CCC[C@@H]1CN(C(=O)C(C2CC2)C2CC2)CCO1
",2.4501,0.750587475063,3.18306834306512
"COc1cccc(C[C@@H](O)[C@H]2CN(C(C)C)CCO2)c1
",1.7078,0.8977513622390001,3.0453119832450355
"CC[C@@](C)([C@H]([NH3+])[C@@H]1CCOC2(CCOCC2)C1)[NH+](C)C
",-0.1141,0.7808469436579999,5.700402071086577
"c1ccc(-c2cccc(C[NH+]3CCCN(c4nccs4)CC3)c2)nc1
",2.5003,0.783159881992,3.748565384019078
"O=C(NC[C@H](O)c1ccco1)c1ccc(-n2cnc3ccccc32)cc1
",3.0819,0.57424504573,2.6297922769822097
"Cc1cc(C)cc(NC(=O)[C@H](C)[NH+](C)CC(=O)Nc2cc(C)on2)c1
",1.08026,0.74066606896,3.8394992178246814
"Cc1ccccc1N(CC(=O)Nc1cnn(C)c1)S(C)(=O)=O
",1.13322,0.905719858113,2.193224126417526
"COC[C@@H](C)NC(=O)CNc1ccc(F)cc1Cl
",2.0421,0.8385598017389999,2.438808920773125
"CC(C)(C)OC(=O)NC1(CC(=O)Oc2ccc(C#N)cc2Cl)CCC1
",3.95458,0.622891636668,2.593855139735769
"Cc1ccc(C(=O)Nc2cc(Cl)ccc2N(C)C)c(C)c1
",4.27514,0.880304213907,1.8501326892580805
"C[C@@H](C(N)=O)N1CC[NH+](Cc2cc(=O)oc3ccc4ccccc4c23)CC1
",0.5205,0.531479572876,3.8302382235665715
"O=C1NC(=O)N(Cc2ccco2)C(=O)[C@@H]1/C=N/CCC[NH+]1CCOCC1
",-1.1498,0.380888702468,4.394970098844557
"Cn1cccc1[C@H](O)CNS(=O)(=O)c1ccc(F)cc1
",1.1761,0.881221936371,2.7494040411359717
"C[C@H](Oc1cccc(C=O)c1)C(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.6301,0.737829534633,4.026167606635319
"CCc1nc(-c2ccc3c(c2)OCO3)cs1
",3.1012,0.7882520315,2.108548802680573
"CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCC(F)(F)F)cc1
",3.9968,0.757889940818,2.0992200144571864
"COc1cccc(S(=O)(=O)N(Cc2ccsc2)Cc2ccccn2)c1
",3.5428,0.619608427116,2.2136839284843344
"O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1ccc(=O)n(-c2ccccc2)n1
",3.3641,0.669542007655,2.418462361650656
"CCOc1cccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1
",4.0382,0.659914015743,2.6362278215004125
"COc1cc(F)c([C@@H](C)Nc2ccc(C#N)cn2)cc1OC
",3.2826800000000005,0.902054555761,2.7115182313848045
"CCC[NH2+][C@H](Cc1nc(-c2ccccc2)cs1)C(C)(C)C
",3.7407,0.8403069269429999,3.5999341750542664
"CCO[C@@H](CC)C(=O)Nc1ccc(C(=O)N(C)C)c(C)c1
",2.4504200000000003,0.8754998904090001,2.5486642737691088
"C/C=C/[C@@H]1C[C@@H](N(CCC)C(=O)Nc2cc(OC)cc(OC)c2)C[C@H]2c3ccccc3C(=O)N12
",5.2519,0.54877937673,3.8491122342617343
"Cn1nc(C(=O)[O-])cc1C1CC1
",-0.339,0.623652520578,3.273010311407837
"CCOC[C@@H](C)N1CCC(=O)N2CCCC[C@@H]2C1=O
",1.0248,0.775411864744,3.269168358622569
"CCC[NH2+][C@H]1[C@H]([S@@](=O)c2ccccc2Cl)CCCC1(C)C
",3.3683,0.866172435762,4.5750566588226125
"Cc1ccc(C(=O)CCC(=O)N2CCN(Cc3ccc(Br)cn3)CC2)cc1
",3.45982,0.645072733382,2.0885123754244344
"O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N/N=C/c1c[nH]c2ccccc12
",4.053,0.211905641315,2.4477908099193133
"COc1ccc2ccccc2c1C[NH+]1CCC(c2noc(C)n2)CC1
",2.50232,0.793145143709,3.422889170844714
"Cc1ccc(Sc2ccc(NC(=O)C(=O)NC[C@H](C)C#N)cc2)c(C)c1
",3.66902,0.768872417552,2.75930756038302
"c1ccc(C[NH2+]Cc2ccc(N3CCCCCC3)nc2)nc1
",2.1206,0.922802830262,2.9178191613825604
"C[C@@H](O)[C@H](NC(=O)c1cc(Cl)nnc1Cl)C(=O)[O-]
",-0.9875,0.773366068866,3.687108030726504
"CCNC(=O)c1ccc(C)c(NC(=O)CCCO)c1
",1.45572,0.734758672565,1.7753388843529194
"CCOc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1
",4.8594,0.376430858307,2.9234087317020934
"Cc1cccn2c(C[NH+]3C[C@H]4CCC[C@@H]4C3)cnc12
",1.45752,0.871614379022,4.526091834674818
"C[C@H]1CC[C@]([NH3+])(Cc2ccc(O)cc2)C[C@@H]1C
",2.3715,0.811180880598,3.984105456903497
"COc1ccc(O[C@@H](C)C(=O)Nc2ncccc2OC(F)F)cc1
",3.0976,0.829475495619,2.521333578698126
"CCC[C@@]1(C)CCCN(C(=O)c2ccc([S@](=O)C(C)C)cc2)C1
",4.245,0.7741485792120001,3.4399582135746862
"Brc1ccc(Nc2nc3ccccc3o2)cc1
",4.3339,0.730677495428,1.8900878126097869
"CCCN1CCO[C@H](C(=O)c2ccc(OC)c(OC)c2)C1
",1.9973,0.7546758141329999,2.5847834579747357
"CC(C)COc1nc(N[C@@H]2CCCCC2(C)C)ccc1N
",4.0793,0.826066053324,3.167307699309088
"C/[NH+]=C(/NCCc1nc(C)no1)NCc1cccs1
",-0.57218,0.525644336005,3.3471124400280137
"COc1ccccc1NC(=O)Nc1ccc2oc(=O)n(CC[NH+](C)C)c2c1
",1.3916,0.617329907285,2.9005346662914637
"COc1cc(C)c([C@H](C)NC(=O)N[C@H]2CC=CCC2)cc1OC
",3.48112,0.7992155608050001,3.0765329045087517
"C[C@@H](C[NH2+]C1CC1)c1ccc(Cl)c(Cl)c1
",2.8227,0.833902967246,3.816183656890255
"Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2nncs2)c(C)c1
",0.5552600000000001,0.725313666573,3.767791119664621
"COC(=O)c1cc2cc3n[nH]nc3cc2cc1C(=O)OC
",1.6843,0.725670187237,2.482939839467372
"Cc1ccccc1CCNC(=O)C[NH+](C)[C@H](C)C(N)=O
",-0.95778,0.630656509783,3.769611891669944
"Cc1ccc(Sc2ccc(NC(=O)NCC(=O)NC3CC3)cc2)cc1C
",3.85474,0.7011647648360001,2.0890735358282555
"O=C(Nc1nc(CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cs1)c1ccc(=O)[nH]c1
",3.0185,0.569286303726,2.3806083979143318
"CC(=O)c1ccc(C(=O)N[C@H](C)c2ccc(C)o2)s1
",3.34312,0.8557459870559999,2.7327274582308583
"COc1ccccc1C[C@H]([NH3+])C(C)C
",1.5042,0.782055489727,3.0789670574212127
"COc1cccc2cc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)c(=O)oc12
",3.3577,0.62761885712,2.1093469188141523
"C[C@](O)(c1cc(F)cc(F)c1)c1ccc2ccccc2c1
",4.3738,0.709078319723,2.5575698986527016
"CCC[NH2+][C@H]1CCC[C@@H]([NH+](C)CC2CCC2)C1
",0.5858,0.690785029307,5.770707339063889
"CC[C@H](NC(=O)NCc1nncn1CC)c1cc(F)ccc1F
",2.5267,0.856554859158,2.943952940047039
"COCc1ocnc1CBr
",1.7159,0.711373812759,3.3930984875546346
"COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1
",3.6992,0.7278785642810001,2.484668847141439
"CCCCNC(=O)[C@H]1CC[C@@H](C)[NH+](Cc2coc(-c3cccc(F)c3)n2)C1
",2.5804,0.730847711639,4.1876507849954185
"CCN(CC(=O)NCc1cccs1)C(=O)c1cnn(-c2ccccc2)n1
",2.1073,0.694403327637,2.395758104848277
"O=C(OCc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
",2.7123,0.878729686683,1.989221591155653
"O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)Nc1nccs1
",2.7064,0.458984007701,2.3611606259081306
"Cc1ccc(NC(=O)c2ccc[nH]2)c(OCc2ccccc2)c1
",4.15442,0.7148489364949999,1.9237831713664857
"O=C(c1ccc2c(c1)OCO2)N1CCN(C2CC2)C[C@H]1c1ccccc1
",3.0768,0.8428677991719999,2.6210364065368648
"Cc1csc([C@H](C)NC(=O)c2cccc(OCc3ccccc3)c2)n1
",4.52152,0.6783516164129999,2.374500460942153
"CC(C)C(=O)Nc1ccc(NC(=O)C2[C@H]3CCCC[C@@H]23)cc1
",3.6558,0.867590154633,2.8979962484051267
"Fc1cccnc1C[NH2+]C1CCN(c2nccs2)CC1
",1.4096,0.936547999245,3.4831426532793124
"COC(=O)c1c([O-])nsc1SC
",0.7252,0.533545541774,3.56386175371553
"O=C(NC1CCCC1)c1ccc(OCC(F)F)nc1
",2.3979,0.893757495283,2.2263309948065686
"O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)N1CCCCC1
",0.7083,0.7533983201189999,2.4421934943055543
"Cc1csc(N[C@H](CO)C(C)C)n1
",1.88032,0.784646540793,2.9357028209281832
"Cc1cccc(C(=O)Nc2nc(C)no2)c1
",1.93874,0.838948536349,2.054588475348332
"C[C@H]1CCC[C@H](NC(=O)[C@@H](C)S(=O)(=O)Cc2ccc(Cl)cc2)[C@@H]1C
",3.5842,0.838571412008,3.3257536383961046
"CCNc1nc([C@H](C)OC)nc(C(C)C)c1I
",3.3438,0.8133276018150001,3.4344588835291465
"O=C1CC[C@](CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)(Cc2ccc3c(c2)OCO3)N1
",3.9342,0.561023807241,3.233878373439828
"COc1ccncc1[N+](=O)[O-]
",0.9984,0.477049672812,2.0650834132203078
"Cc1nnc(CS(=O)(=O)c2ccc3ccccc3n2)n1C
",1.64562,0.7409993250300001,2.4454238029615034
"COc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccccc3)CC2=O)c1
",2.8627,0.575469346583,2.7275837315308333
"C[C@H]([NH2+]CCCc1cccc(F)c1)c1ccc(S(N)(=O)=O)cc1
",1.7303,0.760815567043,3.2897584688931927
"C1C[NH+]=C(SC[C@H]2CO2)N1
",-1.8418,0.493776796742,5.342366602051107
"COc1cc(C[NH+]2CCC[C@H](CCO)C2)c([N+](=O)[O-])cc1O
",0.4863,0.5351809389600001,4.405167667000364
"CSc1cccc([C@H]([NH3+])CO)c1
",0.6838,0.690762186476,3.6486320449146086
"CCOC(OCC)[C@H]([NH3+])Cc1cccc(F)c1F
",1.5169,0.7626432164470001,3.560853190788824
"CCOC(=O)C[C@@H]([NH3+])c1ccc2c(c1)OCO2
",0.6515,0.795810922273,3.24862926814453
"Cc1ccccc1N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1
",3.69662,0.845379403855,2.6799893239028627
"CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH+](C)CCc1cnn(C)c1)C3
",1.8523,0.646217489963,4.271315176649013
"O=C1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1c1ccc2c(c1)OCCO2
",5.0604,0.363130362987,2.856077327883444
"CNC(=O)[C@@H](C)n1c2ccccc2c2cn[nH]c(=O)c21
",1.1848,0.7426826519959999,2.9911312289481597
"C=CCn1cc(-c2cc(-c3ccc(O)cc3F)nc(N)c2C#N)cn1
",3.09668,0.704622953609,2.776212115297522
"O=C(c1cc(Cl)cc(Cl)c1)c1cccc(CN2CCOCC2)c1
",4.0566,0.75076889312,1.9808048079388687
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
",2.3205,0.7842616500920001,2.8763358421524234
"C[C@@H](OC(=O)COc1ccc2ccccc2c1)C(=O)Nc1ncc(Cl)cc1Cl
",4.4908,0.570144740874,2.575396691531388
"CC[NH+](CC)[C@@H](C)CNC(=O)Cc1ccc(F)cc1F
",0.9367,0.7791711115009999,3.67230860990054
"CC[C@@H](C)[C@@H](O)CNC(=O)c1cnc(Oc2ccccc2)cn1
",2.4057,0.8195878129690001,2.978492516195141
"CC(=O)Nc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1
",3.6606,0.509190076582,2.02073308994639
"COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
",2.2482,0.558641994299,2.1603241156841744
"O=S(=O)(CCNc1ncnc2ccccc12)N1CCSCC1
",1.4203,0.897769804463,2.444214222571372
"Cc1ccc(C(=O)Nc2nnc([C@@H]3CCCO3)s2)cc1[N+](=O)[O-]
",2.85852,0.675198609358,2.8035020154908263
"Cc1cccc(N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c1C
",2.75474,0.485496681729,2.321914937715565
"CCC1(CNC(=O)N[C@H]2CCN(c3c(F)cccc3F)C2=O)CCC1
",2.9496,0.8488129915129999,3.1302091565943293
"Cc1ccc(C[NH2+][C@H](C)C[C@@H]2CCCC[NH2+]2)o1
",0.54592,0.7879260062119999,5.349242008312679
"CC[NH2+][C@H](Cc1cccc(O)c1)c1cscc1C
",2.62922,0.850926913134,3.946168270666929
"Cc1nc2ccc(NC(=O)N(C)C[C@@H]3CCOC3)cc2o1
",2.63642,0.939694545627,2.8838997682746044
"N#Cc1cnn(-c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3Cl)cc2)c1N
",3.72178,0.7030825125560001,3.039601745096215
"COCCN1[C@H](C)C[NH+](Cc2ccccc2C(=O)OC)C[C@H]1C
",0.5971,0.794020788697,4.122579539124136
"Cc1ccc(NC(=O)C[C@@H]2CSc3nc(C(C)(C)C)cc(=O)n32)cc1Cl
",4.17822,0.7658262882619999,3.0627769807513827
"Cn1cc(CCC(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cn1
",1.3884,0.8550309088310001,3.4821618756657937
"COc1ccc2c(CC(=O)Nc3[nH]nc(C4CC4)c3C)coc2c1
",3.5315199999999995,0.734262105717,2.7278486410940896
"O=C(Nc1nc(-c2cccc3ccccc23)n[n-]1)c1ccc(-n2ccnc2)nc1
",3.087,0.5079601119330001,3.0799622381580773
"O=C1CS(=O)(=O)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
",3.4536,0.810617176497,2.829444334789596
"O=C(CCn1cncn1)N1CCO[C@H](c2ccccc2F)C1
",1.4074,0.865579923721,2.8492449377214992
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)/N=c1\[nH]ccs1
",1.9996,0.389873768983,3.2513719924224898
"COc1ccc(OC)c(C(=O)Nc2cccc(Cl)c2C(N)=O)c1
",2.7084,0.875116885073,1.8710101026441637
"CCn1nc(SCC(=O)NCc2ccccc2)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C
",3.8201,0.417457851716,2.7496186816379247
"C[C@@H]([NH2+]C1CCN(C(=O)c2cnccn2)CC1)c1cc(F)cc(F)c1
",1.6840000000000002,0.922795602721,3.6625891933365216
"Cn1c(=O)c2c(nc(N3CCN(CC(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O
",-0.3262,0.559102385654,2.4305709731651675
"COc1ccc(C2(C(=O)OCC3CC3)CCCC2)cc1
",3.4602,0.754779720406,2.1656485889137045
"CN(C)c1ccc(CNC(=O)[C@@H]2CC=CCC2)cc1
",2.7251,0.8380843440019999,2.5381468862387493
"CC(=O)N[C@H](CC(=O)N(C)C[C@@H]1OCCc2ccccc21)c1ccc(F)cc1
",3.1654,0.820597697481,3.155137071645488
"Cc1nc([C@H]([NH2+]CCO)C2CC2)sc1C
",0.76674,0.7933007821379999,4.432232812612582
"O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1N1CCCC1=O
",2.9708,0.595151539586,2.987583092423016
"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1ccc(F)cc1F
",3.4715199999999995,0.675825491371,2.06256289304638
"CSc1cccc(NC(=O)C[NH+](C)[C@@H](C)c2cc(F)ccc2F)c1
",2.9011,0.778402484124,3.733864331503957
"COC(=O)/C([O-])=C1\C(c2ccccc2)=NC(=S)N[C@@H]1c1ccc(F)cc1F
",2.1707,0.379469420207,3.4945496481419958
"Cc1ccc(Br)cc1S(=O)(=O)/N=C(\[O-])CCc1ccc2c(c1)OCO2
",2.56652,0.541759864656,2.8037303570557626
"O=c1c2ccsc2ncn1[C@@H](CO)c1ccccc1
",2.0397,0.7972562396709999,2.7512457207375824
"BrCCC[C@H]1Cc2ccccc2S1
",3.8785,0.716414021419,3.1629517278107766
"CCC[NH2+][C@H](c1nc[nH]n1)[C@@H]1CCO[C@]2(CCSC2)C1
",1.1215,0.8656079472179999,5.997904799544559
"CC[C@@H](C)C[C@@H](C)NC(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",2.491,0.763300534232,3.6125546556390287
"CCNC(=O)c1cc(Cl)ccc1NC(=O)c1scnc1C1CC1
",3.6759,0.841133820166,2.430788090281526
"Cc1ccc(NC(=O)NCc2cccc(C[NH+](C)C)c2)cc1C(=O)NC(C)C
",2.0994200000000003,0.593537449569,2.747461690516809
"CCN1CCN(C(=O)c2ccc(C)s2)CC1
",1.83422,0.789898497658,1.955588475348332
"CCc1ccc(/C=C/C(=O)Nc2ccnc3c(F)cccc23)cc1
",4.5882,0.682974328073,2.0591525364314904
"CC(C)OCCC(=O)N[C@H](C)Cc1c(Cl)cccc1Cl
",3.8557,0.802631259093,2.608306045797976
"Cc1nc(N2CCN(c3ccccc3)CC2)sc1C
",3.0865400000000003,0.8276920878120001,1.9047359365315089
"C=CCSc1nnc(C2CC2)n1C1CC1
",2.7685,0.562360832263,2.598037514408313
"CCC(CC)NC(=O)NC[C@H]1CC[C@H](C(=O)[O-])O1
",-0.2283,0.710524785063,3.703032610705796
"CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccncc3)[C@H]2c2cccnc2)nc1C
",2.00342,0.415338758751,3.363024813315296
"CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1O
",3.4659,0.708044558119,2.100600339209887
"Cn1cc(-c2ccc(O)cc2)ccc1=O
",1.7579,0.7691093560719999,1.887393558364355
"O=C(COc1ccccc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1
",2.0349,0.8435064106010001,1.8587304125405844
"CC[C@H](C)C[NH+]1CCCC[C@@H]1C(=O)NC(C)(C)C
",1.3846,0.7900819477709999,4.787067721676785
"CCOCCNC(=O)CS[C@@H]1CCc2c(F)cccc21
",2.6989,0.782989609809,2.945410769144804
"CC(=O)C[C@@H]1CCC[NH+]1Cc1ccc(F)cc1F
",1.4912,0.871889739155,4.456304240219137
"CCOc1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(SC)n1
",0.5635,0.591300100431,3.321928206970137
"N#Cc1c(Cl)nsc1NCc1ccc(C[NH+]2CCCCC2)cc1
",2.84908,0.867734886205,3.773075479058794
"C/[NH+]=C(/NC[C@H](OC)c1cccc(Cl)c1)N1CC[C@H]([N+]2=CCCC2)C1
",0.6349,0.465776028436,4.719142204250022
"Cn1nccc1CNC(=O)NCC(C)(C)[NH+]1CCc2ccccc2C1
",0.6391,0.760289790003,3.937398294094917
"COC(=O)c1ccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1
",2.8071,0.8650123416399998,3.639748598862262
"CCn1nc(C)c(CNC(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)c1C
",2.50024,0.828861104968,2.7919585874132515
"CC(C)[C@H]1CCCN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)CC1
",3.7054,0.7313083925280001,2.6627348472853067
"CN(C)c1cc(CNC(=O)c2ccoc2)c2ccccc2[nH+]1
",2.2429,0.804907793427,3.332343137406536
"O=c1cc([O-])c2c(=O)n(N(c3ccccc3)c3ccccc3)c3c(c2o1)CCCC3
",3.5085,0.514844769671,3.0974618311466786
"CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cs2)C1=O
",4.3454,0.732047938839,3.1777272881200656
"COCCn1c(S[C@@H]2CCCCCC2=O)nc2ccc(Br)cc2c1=O
",3.7993,0.522542636437,2.8967311218305625
"C=C(C)C[NH+]1CCC(NC(=O)NCc2cn3c([nH+]2)CCCC3)CC1
",0.0611,0.673856417785,4.7345625698763065
"C[C@H]1C[C@](O)(C2CCOCC2)CS1
",1.6695,0.706897901636,4.109140281491769
"O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)Nc1ccc(F)cc1
",4.6791,0.305596929202,2.1181432635074198
"C[NH+](CC(=O)N1CCC(C(N)=O)CC1)Cc1ccc(C(C)(C)C)cc1
",0.7227,0.839204543253,3.4767746690869514
"CC[NH2+]C[C@@H](c1ccccc1C)[C@@H](C)CC
",2.70802,0.7554448400499999,3.934698184680452
"C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)C1
",4.7754,0.6671931791560001,2.412435801988149
"COc1ccc(-n2c(C)cc(/C=c3\c(=O)nc4s/c(=C/C(=O)N5CCCC5)[nH]n-4c3=N)c2C)cc1
",1.18721,0.45341284775,3.1502133634886302
"CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl
",4.2611,0.782755114849,2.9170057356674306
"CCC[NH2+][C@@H]1CCC[C@H]([NH+]2CCC(C[NH+](C)C)CC2)C1
",-1.2896,0.571466827144,6.5318658727765575
"CCOCc1ccc(NC(=O)[C@@H]2CCCO2)cc1
",2.3406,0.87191559426,2.3178415738343503
"C[C@H]1C[C@H](NC[C@@H]2C[NH+]3CCN2CC3)c2ccsc2S1
",0.8458,0.876989372444,6.153187872709008
"CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2
",5.3691,0.574916595864,3.2684815791482165
"Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N[C@H](C)C(C)C
",2.46314,0.925025953754,3.074977633151136
"[NH3+][C@@]1(C(=O)[O-])c2ccccc2C[C@H]1C(=O)OCC1c2ccccc2-c2ccccc21
",1.4017,0.678339583581,3.7231984534054874
"C/[NH+]=C(\NCC(C)(C)SC)N[C@H](C)c1ccccc1C
",1.4432200000000002,0.574033040103,3.900888097080028
"O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1cccnc1)NCCC1=CCCCC1
",0.3617,0.630821624321,4.276166206524893
"COc1ccc(Cl)c(NC(=O)C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1
",2.9357,0.837092760362,2.9106229303963254
"CCCC[C@H](C(=O)OC)[C@@]1(O)CS[C@@H](C)C1
",2.2223,0.757605725764,4.226838338117282
"O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)NNC(=O)Nc1ccccc1
",1.4423,0.5227115067970001,3.6147978740426776
"C[NH2+][C@H](C)[C@H](C)C12CC3CC(CC(C3)C1)C2
",2.4206,0.755102997414,5.421825603271585
"Cc1ccc2cccc(C(=O)N(C)C[C@@H](O)CN3CCOCC3)c2n1
",1.30832,0.896647947285,2.7928069614838678
"C[C@H](NC(=O)Cn1nc([O-])ccc1=O)[C@@H]1CCCO1
",-0.9994,0.791816954941,3.690023511017344
"CCOc1ccc([N-]S(=O)(=O)c2cc(C3=NN=C(C(F)(F)F)C3)sc2C)cc1
",4.96042,0.621953521222,3.813313438768557
"Cc1nc([C@@]2(C)CCCO2)nc(C)c1C[NH2+]C(C)(C)C
",1.98094,0.924469410512,4.348323994515924
"Fc1cccc(Cl)c1Cn1cc(NC(=S)NC2CCCC2)cn1
",3.9529,0.7894665059379999,2.289685227519289
"Cc1ccc(F)c(S(=O)(=O)N[C@H](C(=O)N2CCCC2)c2ccccc2)c1
",2.77612,0.8675202529539999,2.5306575340395003
"CC(C)Oc1cccnc1C(=O)N[C@H]1C[C@H](C)N(c2ccccc2)C1=O
",2.7926,0.891643871093,3.1192530181271336
"CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)N1CCc2ccccc21
",2.0888400000000003,0.660723092948,3.308609197573356
"Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)[nH]c1ccccc21
",3.0547,0.7092177700869999,2.8581471565001184
"Cc1ccccc1OCC(=O)O[C@H](C)C[NH+]1CCOCC1
",0.22062,0.78153316103,3.860655922120759
"O[C@@H](C[C@H]1CCCCC[NH2+]1)c1ccc2c(c1)OCCCO2
",1.7774,0.8991184277,4.026415481805796
"Cc1ccccc1C(=O)NCCC(=O)NC[C@]1(O)CCCc2ccccc21
",2.45522,0.734447067998,2.6907321296604785
"O=C(c1ncoc1-c1ccco1)N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",1.3811,0.507631675599,3.5735170482180583
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)CCN1C(=O)CCCC1=O)CC2)C1CC1
",0.7186,0.681661987834,2.7311548819407694
"COc1c(N)cc(C)cc1C(N)=O
",0.68472,0.66847009692,2.2124343201445718
"Cc1cc(NC(=O)N(C)Cc2cc(C)on2)c2ncccc2c1
",3.50354,0.785232028309,2.3863227315537148
"O[C@H](COCC12CC3CC(CC(C3)C1)C2)Cn1cnc2ccccc21
",3.6302,0.850730078883,4.158654562579969
"O=C(CCn1ccc2ccc(F)cc21)Nc1nc(-c2cccnc2)cs1
",4.3277,0.5480990135320001,2.282159448977831
"CN(C)C(=O)COc1ccc(NC(=O)[C@]2(C)CC2(Cl)Cl)cc1
",2.676,0.8317137381630001,2.692151892297097
"CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Cc2ccccc2)C1
",3.6563,0.782259153612,3.6564883908788537
"N#C/C(=C/c1c(N2CCCCCC2)nc2ccccn2c1=O)C(N)=O
",1.46718,0.6810388761120001,2.5588609869892114
"Cc1c(-c2ccncc2)n[nH]c1NC(=O)CCSc1ccccc1
",3.90102,0.646769994441,2.4600499468471604
"C[C@H]1COC[C@H](C)N1C(=O)CNC(=O)c1ccccn1
",0.4472,0.8885808115899999,3.10165346676152
"O=C(Nc1nncs1)c1ccc(OCc2cccnc2)cc1
",2.7644,0.7792098006720001,2.0240033571867566
"CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccccc2N2CCc3sccc3C2)CC1
",4.534,0.751363609526,2.411546792919188
"Cc1cc(C(=O)NCC[NH+](C(C)C)C2CC2)nc2nc([O-])[nH]c(=O)c12
",-1.11438,0.646155349739,4.536748650987404
"CS(=O)(=O)c1ccc(NC(=O)C[NH+]2CCC(c3ccc(O)cc3)CC2)cc1
",1.1967,0.7258148002860001,3.1439063262104927
"Cc1ccc2oc(C(=O)NCc3nccc4ccccc34)cc(=O)c2c1
",3.57962,0.601324510118,2.230946412540584
"Cc1ccc(N[C@@H]2c3ccccc3C(=O)N2c2cccnc2)cc1
",4.16112,0.758486171729,2.590486644140146
"CCC[NH2+][C@@H]1CCN(c2ccc(C(C)(C)C)cc2)C1
",2.5362,0.8811971624070001,3.63274388672254
"C#CCOc1ccc(CCNC(=O)N[C@@H](C)c2ncc(C)s2)cc1
",3.06642,0.750634510573,2.9167170966288327
"Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2ccc(CO)o2)c(C)c1
",4.72664,0.614762835532,2.124574342404822
"C[C@@H]1CN(C(=O)c2cccc(C[NH+](C)Cc3ccccc3)c2)C[C@H](c2ccccc2)O1
",3.5037,0.653532088596,3.757397537748808
"COc1ccc(C)cc1[C@@H](C)NC(=O)N1CC[NH+](CC(C)C)CC1
",1.6307200000000002,0.867044752006,3.8020498609233635
"CC(/C=N\NC(=O)c1ccccc1F)=C\c1ccccc1
",3.6448,0.656985380294,2.056905928124479
"Cc1ccc(CCC/C([O-])=N/S(=O)(=O)c2cccc(Cl)c2)cc1
",3.11882,0.585609156751,2.519184965281525
"O=S1(=O)N=C(NCc2ccc(-c3ccc(Cl)cc3)o2)c2ccccc21
",3.8387,0.734042474382,2.3410339284843342
"O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2cc[nH]c2c1
",2.5588,0.591414863629,2.249756670544711
"COc1cccc(OCC(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)c1
",4.4071,0.55246618492,2.351134701741005
"CCc1ncc(C[NH2+]C[C@H](C)N2CCOC[C@@H]2C)s1
",0.8781,0.855985954562,4.509819398777383
"O=C(CSc1nnc(/N=C(\[O-])C2=C(c3ccccc3)SCCO2)s1)c1ccccc1
",4.0356,0.222105321274,3.0950738579130164
"Cc1cc(C)cc(NC(=O)C(=O)N[C@@H]2CCSc3c(F)cccc32)c1
",3.73434,0.781335723,2.8632233180850117
"CN(C[C@@H](O)CN1CCOCC1)C(=O)N[C@@H]1CCCc2ccc(F)cc21
",1.5376,0.8385693538079999,3.211432723649306
"CC(=O)c1ccc(N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)cc1
",4.0055,0.605029674574,2.0856383138934333
"C[C@]1(C(=O)[O-])COC[C@@H]1NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-2.5558,0.570366008581,5.39533747281196
"O=C(CN1C(=O)CNC1=O)N1CCCC1
",-0.8394,0.633915440513,2.217093558364356
"CCc1cccc2c([C@@H](CC(=O)N3CCCC3)c3cccc(OC)c3)c[nH]c12
",4.8833,0.637293527148,2.725873008744415
"CCCNC(=O)Nc1cc(OCC(=O)OC)c(C)cc1Cl
",2.73172,0.787558879523,2.0336913937115213
"O=C1CCCN1CN1CC[C@H](OCCCc2ccccc2)C1
",2.29,0.72586424,2.6815050079877736
"COc1cc(Nc2cn[nH]c(=O)n2)c(C(=O)[O-])cc1OC
",-0.7108,0.7712437224779999,2.908505424145696
"Cc1ccc(CCNC(=O)N2CC[C@@H](C)C[C@@H]2c2ccc(C)o2)cn1
",4.01674,0.88107919918,3.2497686397863164
"CCOC(=O)c1cccc(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)c1
",4.1509,0.362845881532,2.5497752966050165
"CCOC(=O)Cn1c(C)c(C(=O)C(F)(F)F)c2ccccc21
",3.25782,0.632348601833,2.2674605149442537
"COc1ccc2c(c1)[C@@H](O)[C@@H](n1nc(C)nc1C)C2
",1.7343400000000002,0.898810836653,3.3216217693627725
"CCCc1ccc(NC(=O)CONC(=O)C2CCCC2)cc1
",2.8156,0.756169888315,2.0297189615823608
"CCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ccccc1
",3.1027,0.750472295738,2.140275920731037
"CCOC(=O)N1CCC(N[C@@H]2C(=O)C(=O)/C2=N\[C@H](C)CC)CC1
",0.9568,0.772421423916,3.670848323464794
"Cc1sc2ncnc(N[C@H](C)c3ccc(-n4ccnc4)cc3)c2c1C
",4.66694,0.555933438742,2.889642768634463
"Cc1[nH]c2ccccc2c1C1=CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1
",3.34122,0.7313677019850001,2.8200006169662952
"Cc1ccc([S@@](=O)CC(=O)Nc2sc(C)c(C)c2C)c(C)c1
",4.0365,0.8833769258149999,3.1075317736080708
"C[C@H](CCO)N(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCC(=O)N2
",3.3763,0.7179093981,2.788888773017121
"C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1
",2.98184,0.502098491915,2.4374779588638464
"NC(=O)c1cn[nH]c1NC(=O)c1cc2c(nc3sccn32)s1
",1.6848,0.532978885862,3.037178302241701
"CCOC[C@@H](C)n1c(CCl)nc2cc(Br)cnc21
",3.5301,0.768112909435,3.2343351122958897
"Cc1nc(C)c(CN[C@H](C)C(=O)N2CCOCC2)s1
",1.09684,0.910615515276,2.8491822031231213
"COc1ccc(C(=O)N/N=C\c2cc3ccc(C)cc3nc2Cl)cc1OC
",3.97772,0.396391637793,2.176419079246928
"Cc1ccc(/C=C2\Sc3ccc(C(=O)NCc4ccco4)cc3N(C)C2=O)cc1
",4.6276199999999985,0.615828274042,2.30462673801798
"COc1ccccc1NC(=O)CSC1=NC(=O)[C@H]2SC(=S)N(c3ccc(Cl)cc3)C2=N1
",4.2219,0.60287060249,3.382564466829449
"COCCSCc1nc2sc(C)c(C)c2c(=O)[nH]1
",2.48104,0.8563233961929999,2.5244649644534523
"O[C@H](Nc1cccc[nH+]1)C(Cl)(Cl)Cl
",1.6012,0.616599306821,4.905709853895217
"O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1
",2.2444,0.773410207685,2.0962557657617893
"Cc1cc(Cl)ccc1OCCCNC(=O)C(=O)Nc1ccn(C)n1
",1.90572,0.618990197725,2.221686076091052
"O=C(Nc1cc(Br)ccc1F)C(=O)N1CC[C@H](O)C1
",1.1199,0.767814052507,2.653809706751568
"CC(C)CC(=O)NCC1CCC(c2c(C(N)=O)sc3ncccc23)CC1
",3.8313,0.781619888294,2.6155005115922183
"CCc1ccc(C(=O)N[C@H](CC)c2nc(-c3ccccc3)c[nH]2)o1
",4.1132,0.689696472862,3.0169164769160663
"Cc1cccc2c(CC(=O)NC3(c4ccc(F)cc4)CCOCC3)c[nH]c12
",3.98002,0.708251344057,2.5532869085835834
"O=C(NC1CC1)[C@@H]1Cc2ccccc2CN1C(=O)Cc1n[nH]c2c(Cl)cccc12
",2.9909,0.689123416072,3.0336882890114834
"O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
",4.5327,0.769918004555,2.4949116963155795
"CC[C@H](Cc1cccc(O)c1)[C@H](C)Cl
",3.5882,0.738023111086,2.952696250121793
"COc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1[N+](=O)[O-]
",4.6285,0.374652635381,2.3188861571116557
"O=S(=O)(c1ccc(Cl)cc1F)N1CCC(c2nc3ccccc3[nH]2)CC1
",3.9237,0.7083430631990001,2.229303086137257
"CCC[NH2+][C@@H](C)c1ccc(OCC(F)(F)F)cc1
",2.6621,0.8344783432439999,3.6129373352158267
"CC1(NC(=O)NCCC(=O)NC2CCCCC2)Cc2ccccc2C1
",2.6821,0.7659861956910001,2.4494300823304886
"O=C([O-])[C@@H]1C=C[C@@H]([NH+]2CC3(CCOCC3)C2)C1
",-1.6237,0.622647314564,5.841431774679448
"CS[C@H]1CCC[C@H]1NC(=O)N1C[C@H](C)CC[C@@H]1C
",3.1005,0.825469457139,3.8595582012264025
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N[C@@H](c1ccccc1)[C@@H]1C[C@@H]1C
",3.3719,0.848937022357,3.8062355661534495
"O=C(c1c(Cl)cccc1Cl)n1nnc2ccccc21
",3.4266,0.675865276036,2.1039720204475945
"Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2ccccc2)[nH]1
",4.2564,0.433092850876,2.4884407456970483
"CC1(C)CCCN(C(=O)c2cn(Cc3cccs3)nn2)c2ccccc21
",4.1061,0.674565913555,2.5766571817713526
"Cc1c(CNC(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)cnn1C
",1.64852,0.832192213342,3.272175335617507
"CC(C)[C@H](C)SCC(=O)NCC#N
",1.40388,0.689666572949,3.302685354864836
"CCN(C(=O)[C@H](C)S(=O)(=O)Cc1ccccc1C)C1CCCCC1
",3.4795199999999995,0.770989173187,2.7762512595247633
"CCOc1ccc2[nH]c(-c3cccc(CCl)c3)nc2n1
",3.7624,0.72151556837,2.3900110208556296
"O=C([O-])c1ccc(S(=O)(=O)NC[C@H]2CCCCO2)c(F)c1
",0.0366,0.8502752565539999,3.0741803783541806
"CCC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@@H]1OCC(C)C
",2.6971,0.8346988801270001,4.024621159561612
"Cc1cc(C)nc(SCc2ccc(C(=O)Nc3nc(C)c(C)s3)o2)n1
",4.30438,0.507616780893,2.4785415658469705
"CC[C@H](C)CN(C)c1cc([C@H](C)O)cc[nH+]1
",2.0363,0.83307174839,4.547039801203463
"CC(C)[C@@H](C)[NH2+]CC1CCS(=O)(=O)CC1
",0.4191,0.7826139381530001,4.248255420492505
"Cc1ccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4N=C3O)CC2)c(C)c1
",2.74234,0.81658610918,3.0729653389516667
"COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)[C@H]2c2ccccc2)cc1
",3.3062,0.734658385598,2.703166012423201
"O[C@H](Cc1cccs1)c1cccc(C2CC2)c1
",3.9016,0.835972926335,2.546391316810149
"CCC(C)(C)NC(=O)CN1CCN(C(=O)c2ccc(OC)cc2)CC1
",1.7578,0.858058137111,1.948920132497712
"COc1cc(C)c(Sc2cc(C)nc3ncnn23)cc1OC
",2.90954,0.6839258745129999,2.5936796847301817
"Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)cc1
",3.7243,0.644156506515,2.567308823960252
"CC(C)N[C@@]1(C#N)CCC[C@@H]1CCSc1ccccc1
",4.22928,0.763865649782,3.641930650104492
"C[NH+]1CCC[C@H](CNc2cc[nH+]c3ccsc23)C1
",1.052,0.863517404078,5.622389122657457
"CCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
",2.8614,0.65320638791,2.8750125056229887
"COc1ccc(-c2nc(C[NH+]3CCC[C@@H](C)CC3)no2)cc1
",1.9501,0.943003652028,4.031387161798596
"O=C(COC(=O)c1ccc2nc(Cl)ccc2c1)NCC(F)(F)F
",2.7235,0.6791631470630001,2.181238674072734
"CCOc1cccc(C[NH+]2CCC([C@H](C)O)CC2)c1O
",0.9666,0.763963554764,4.123815844332773
"Cc1ccc(F)cc1NC(=O)c1ccc(C[NH+](C)C)cc1
",2.03092,0.8904324607080001,2.599683673482568
"Cc1ccccc1-n1cc(C(=O)N2CCc3c(sc(N)c3C#N)C2)cn1
",2.8946,0.751993577922,2.611226786760959
"NC1=Nc2nc3ccccc3n2[C@@H](c2cnn(-c3ccccc3)c2)N1
",2.3183,0.591637370721,3.248057009798704
"CC[C@H](C)N1C(N)=[NH+]C[C@]1(C)c1cccc(C(F)(F)F)c1
",1.43,0.895807264974,4.204024148945108
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C[C@](C)(N)C#N
",-1.02122,0.6619189015820001,5.787925474359042
"CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]([NH2+]CCO)C1
",-0.0121,0.6706881671029999,4.316376613459085
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H](C)CCOC
",2.9162,0.831107978464,3.247717730052064
"Cc1ccc(Cl)cc1NC(=O)c1cccc(OCC(F)F)n1
",3.93962,0.874442228062,2.2194865349925568
"CCOC(=O)[C@H]1N=C(C)C(CCC(=O)NC(C)(C)C)=C1C
",2.404,0.7918899260719999,3.4118185794634157
"CC(=O)N1CCN(Cc2cccc(NC(=O)[C@@H]3CC[C@@H](C)O3)n2)CC1
",1.2517,0.898573069522,3.2093320200680067
"CC(C)(C)n1cc(C(=O)c2ccccc2Oc2ccc(C(F)(F)F)cn2)cn1
",5.0752,0.560857074253,2.566580571635692
"C[NH+](C1CCC([NH3+])CC1)[C@@H]1CCCOC1
",-0.7668,0.651166781517,5.686927128022197
"C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)c2cc3ccccc3cc2O)CC1
",2.4858,0.914191531399,2.790574292162109
"C[C@](N)(C(=O)N1CCc2ccc(O)cc2C1)C(F)(F)F
",1.5566,0.831361711055,3.0806786631177636
"CC(C)c1nn(CCC#N)c(Cl)c1CCl
",3.31238,0.750967063041,2.8969469649577637
"Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)C[C@@H]2C)c1
",3.88922,0.7607570288330001,3.0118620899928032
"Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
",3.14542,0.7300424030079999,2.1652398863967264
"CNS(=O)(=O)c1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1OC
",3.9033,0.7420630970540001,2.0555495115565283
"O=C(NCc1ccccc1-c1ccc(Cn2cccn2)cc1)c1ccc(=O)n(-c2ccc(F)cc2)n1
",4.2134,0.364089102338,2.35415842814462
"CCc1nc(C[NH+]2CCCC[C@H]2[C@@H]2CCCC2=O)no1
",0.9386,0.903309474988,4.799088515479491
"CCC(CC)c1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1
",2.5532,0.930035945749,2.8651667044823483
"C[C@@H](NC(=O)CNc1cc(-n2cnnn2)ccc1F)c1ccccc1
",2.0907,0.720664849306,2.6215273840190765
"CCC[NH+]1CC[C@@H](CNc2nnnn2-c2ccc(C)cc2)C1
",0.6974199999999999,0.838796032084,4.298576825260135
"Cc1noc(C)c1CCCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
",3.12984,0.799743252791,2.7546532537741357
"Cc1cncc(C(=O)Nc2cccc(CSC(C)C)c2C)c1
",4.59234,0.838466015901,2.2837690066192917
"CC[C@@H]([NH3+])c1ccc(-c2cc(Cl)c(Cl)cc2Cl)s1
",5.0683,0.733580652409,3.5124679474607254
"Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21
",4.11702,0.323251145425,4.392187601250867
"CCCN(C[C@H]1CCCCO1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O
",1.6082,0.739110738939,3.1214896352779817
"O=C(c1cc(Cl)cc(Cl)c1)N1CCC(OCc2ccccc2F)CC1
",4.9539,0.716958704234,2.090940943652265
"COCCN1C(N)=[NH+]C[C@@]1(C)c1ccccc1C
",-0.43248,0.7887836674300001,3.8700895738343513
"CC[NH+](C)CC[C@@H](c1ccccc1)[NH+]1CCOCC1
",-0.4325,0.7404211817730001,5.229262149360133
"Cn1ccc(N2CCC[C@@H]([NH+]3CC=C(c4ccccc4Cl)CC3)C2=O)n1
",1.9411,0.900717645298,4.399876149844732
"O=C(c1cn(Cc2cccnc2)nn1)N1CCc2c(F)ccc(F)c2C1
",2.1981,0.7246714091490001,2.552631335617507
"N#Cc1ccc(OC(=O)CCCNC(=O)c2ccc(F)cc2F)cc1
",2.95208,0.49171080025,2.0255844229898283
"CCOC(=O)[C@@H]1CCCCN1Cc1cnc(NN)s1
",1.3463,0.487713531899,2.9881827836746453
"CCc1c(C)nc2nnc(/N=C(\[O-])C(F)(F)F)n2c1[O-]
",0.02132,0.588355161629,4.047634227902321
"COc1cc(NC(=S)Nc2ccccc2)c(OC)cc1Cl
",4.1661,0.7949605365360001,1.775438926820696
"Cc1cccc(NC(=O)C[NH2+][C@@]2(CO)C[C@H](C)CC(C)(C)C2)c1C
",2.3826400000000003,0.774848654526,4.050468387448014
"O=C(Nc1cccc(Cl)c1)C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",4.2275,0.5837669780210001,2.6290725387145457
"C[C@@H]1CCC[C@@](C[NH3+])([C@]2(O)CC[NH+](C3CC3)C2)C1
",-0.3931,0.654411291274,5.970113585841787
"COc1ccc(C[NH+](C)CCS(C)(=O)=O)cc1/C(N)=N/O
",-1.151,0.26844847031,3.945226911131748
"Cn1nc(N)c2c(=O)cc[nH]c21
",-0.1562,0.585925261364,3.1902114914777666
"CC(C)n1c(CNC(=O)CSc2ccccc2)n[nH]c1=S
",2.9300900000000003,0.6282864676709999,2.4166824731049203
"COC(=O)[C@@H](O)C1CC[NH+](Cc2coc3ccccc23)CC1
",0.7616,0.832489789175,4.1381714830511696
"COc1cccc(CNC(=O)C[C@@H](C)n2nc(C)cc2C)c1
",2.77604,0.8871164056380001,2.561294271737893
"CCC(=O)N1CCC[NH+]([C@H](C)C(=O)NC(=O)Nc2ccc(C)cc2)CC1
",0.55882,0.746945987449,3.867843534460116
"C[C@H]1CC[C@H](C)N(C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)C1
",1.773,0.8551701311750001,3.2669340377505094
"COCc1noc(Cn2c(COc3ccccc3)nc3ccccc32)n1
",3.193,0.5019415271459999,2.185289229723402
"O=C1CCCN1c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
",2.9453,0.8783889338449999,1.9628934374741824
"Fc1cccc(CSc2ncnc3sc4c(c23)CCCC4)c1
",5.0015,0.478202365247,2.2897664341098345
"COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
",3.6871,0.72646571619,1.9000187676750715
"Cc1c(F)cccc1NC(=O)N1C[C@@H](C)S[C@H](C)C1
",3.49182,0.835790235819,3.1271310358582514
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cccn2)cc1
",3.0414,0.5627984328819999,1.9674352015070848
"CC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(Cl)c1)C2=O
",3.19482,0.5996514184589999,2.1436667592361416
"CCCO/C([O-])=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1
",2.6010000000000004,0.451159405628,4.190400624858334
"Cc1cscc1[C@@H](O)c1ccc[nH]1
",2.46632,0.754312209847,3.6681898063751697
"Cc1ccc2c(C(=O)/C(C#N)=C\c3ccc(N4CCCCC4)o3)c[nH]c2c1
",4.8495,0.392602954405,2.664109393790685
"O=C(NCCc1cccc(F)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.7912,0.72775153097,2.5871770947959742
"C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccc(Cl)cc1
",4.5585,0.577363680534,2.4249742399189795
"O=C(c1ncoc1[C@@H]1CCCO1)N1CCC(OCc2ccccc2F)CC1
",3.4866,0.7838716792270001,3.126747241131285
"CCN(C)C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
",1.7612,0.602302480441,2.39148951103291
"Cc1cc(Br)ccc1SCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",4.20772,0.697607982379,2.762409471931166
"Cc1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCc3ccccc32)cc1
",3.04062,0.657646906888,2.623563329613788
"Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(F)cc2)cc1
",4.26184,0.722919848352,1.8294904561116367
"C[C@H](O)c1ccc(S[C@@H]2CCOC3(CCCCC3)C2)cc1
",4.7139,0.837563475071,3.8820638889331054
"C[C@@H](C1CC1)N(C)C(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1
",3.4714,0.72304186377,2.944339263073552
"C[NH+](C)[C@@H](CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccco1
",2.1159,0.787494589478,3.662156373686128
"Cc1cccc(N2CCN(c3ncnc(Nc4nc5ccccc5s4)c3N)CC2)c1C
",4.35554,0.47587923358,2.3927990882177816
"CS(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1
",2.7055,0.626000261555,2.7119455189966324
"C[NH+](C)CCN1C[C@H](C(=O)Nc2ccc([S@@](C)=O)cc2)CC1=O
",-0.6445,0.755506844338,3.9440724992889713
"CSCC[C@@H](C)NC(=O)N1CC[C@H]([NH+]2CCCC2)C1
",0.5906,0.790745956787,4.70882965518764
"Cc1cccc(C(=O)Nc2ccc(C)c(NC(=O)C3CC3)c2)c1
",3.90424,0.869866646715,1.6506049172046031
"CCC[NH+](C)C[C@@H](N)c1ccc(C)cc1
",0.91952,0.749830710121,4.107950540911067
"CC[C@H](C)C[C@@H](C)NC(=O)CNC(=O)c1ccc(Br)o1
",2.7128,0.794488635958,3.001960609618662
"C[C@H]1CC[C@@H](C)N(C(=O)NCCOCC(=O)[O-])C1
",-0.4171,0.7038782569740001,3.606327116200301
"Cc1n[nH]c(CN(C)C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)n1
",-0.6745800000000001,0.7983271802590001,4.1457159221207585
"Cn1cc(C#N)cc1C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",1.33318,0.926852550646,3.0353780153776047
"CCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(S(C)(=O)=O)ccc21
",3.1653,0.377312732421,2.6547012460670167
"C[NH2+]C1CCC([NH+](C)CC(=O)NC(=O)NCC(C)C)CC1
",-1.5127,0.509533536742,4.892062480825213
"C#CCN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O
",2.2643,0.369450917645,2.459751319866962
"COCCN(Cc1ccncc1)C(=O)[C@@H](C)[NH+]1CCc2ccccc2C1
",1.0863,0.8203684144490001,3.9404367652293466
"CCOCc1ccc(NC(=O)[C@@H](C)c2ccc3c(c2)OCCO3)cc1
",3.7365,0.844591299343,2.5021946917113858
"Nc1ccc2c(N[C@H](Cc3ccccc3)C3CC3)ncnc2n1
",3.0402,0.7488805686040001,2.8757064489448574
"O=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O)Nc1ccc2[nH]ccc2c1
",1.6589,0.824792280608,4.251651232771526
"CC(C)Nc1cccc(CNC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1
",3.796,0.7147446940819999,2.592325283875743
"CC(=O)Nc1ccc(-c2nc(Cn3cccn3)c(C)o2)cc1
",2.85322,0.7972711061040001,2.171912368175768
"Cc1cncc(C(=O)NCCCCc2nc(C)cs2)c1
",2.90764,0.82490884543,2.2377068885088485
"O[C@H]1CCC[NH+](C[C@H]2CSc3ccccc32)C1
",0.9155,0.827796795874,4.885260108294657
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)n1
",4.14492,0.600830076752,2.0677625742484604
"Cc1cc(C)n(-c2ccc(N3CCC[C@@H](C(=O)Nc4nc(C)c(C)s4)C3)nn2)n1
",3.20758,0.698435768852,2.9957199624218216
"O=C(NC1(c2ccc(F)cc2)CCCC1)C1CC=CC1
",3.6774,0.8135880234299999,2.515292453216372
"COCCC(=O)NCc1cccc(NC(C)C)c1
",2.1596,0.782025841064,1.89357327214576
"C=C(C)COc1ccc(NCC(=O)Nc2ccc(Cl)cc2)cc1
",4.3455,0.7110555128820001,1.8323402463466163
"O=C(COc1cccc2ccccc12)NN1C(=O)c2cc(Br)ccc2N[C@H]1c1ccco1
",4.872,0.397472126478,3.046892108600656
"CC[C@H]1CN(C(=O)CCCN2C(=O)CNC2=O)CC[C@@H]1c1ccccc1
",2.3607,0.795471966843,3.151692183108766
"C#CCn1/c(=N/C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(F)ccc21
",3.1424,0.537209249303,3.0996278902383723
"O=C1CCCc2cc(S(=O)(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)ccc2N1
",1.0989,0.7142153662080001,2.5552530646288893
"C[C@@H]1CCCCN1C(=O)[C@]12CC[C@](C)(/C(=N\O)C1)C2(C)C
",3.434,0.582023073824,4.6111609732592465
"Cc1c(NC(=O)CC2(O)CCCC2)cccc1[N+](=O)[O-]
",2.5369200000000003,0.65237001002,2.317621809377451
"Cc1ccc(S(=O)(=O)c2cc3c(cc2NC(=O)COc2ccc(F)cc2)n(C)c(=O)n3C)cc1
",3.17482,0.447718919851,2.3781938583804627
"c1ccc2c(c1)OCC[C@@H]2[NH2+][C@@H]1CCOC2(CCCC2)C1
",2.5654,0.905534786649,4.657250846238094
"O=[N+]([O-])c1cnc(Br)s1
",1.8138,0.52663687877,3.1798183918409415
"C[S@](=O)c1nncn1CCCOc1ccc(C#N)cc1
",1.35628,0.758388838778,3.097961376432253
"Cc1c([C@@H](C)[NH2+]Cc2nc(C3CC3)cs2)cnn1-c1ccccn1
",2.73422,0.746645059663,3.8585358749093768
"CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
",3.7102,0.8318952389899998,1.9033627448184236
"CC[C@](C)(Nc1cccc(Cl)c1C(N)=O)C(=O)[O-]
",0.7694,0.838954158814,3.2897531941289504
"CCC[NH2+][C@H](C)c1ccccc1N1CC(C(C)(C)C)C1
",3.2033,0.86139781361,3.743272712464643
"Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1
",1.31082,0.8003690545819999,2.4629593253988262
"CCCCc1noc(CCC2CC[NH2+]CC2)n1
",1.3182,0.821995084001,3.628187197225172
"COc1nnc2ccc(N)cn12
",0.3201,0.6738825871680001,2.7349184844847603
"Cc1ccc(/C=C/C(=O)N2CCC[C@@H]2C[C@@H](C)O)o1
",2.36312,0.8491115963070001,3.2956014500594346
"C[NH+]1CCN(c2cc(CNS(=O)(=O)N3CCCC3)cc[nH+]2)CC1
",-1.7344,0.7093730140539999,4.441570542204604
"Cc1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)o1
",3.18606,0.701644896398,2.137015369337212
"C[C@H]1CC[C@H](NC(=O)c2cc(F)cc(F)c2)[C@H](C)[NH2+]1
",1.1974,0.8424957234880001,4.099967511398737
"CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCc3ccc(OC)c(OC)c3)c2)C1
",3.5427,0.694342014064,2.573843662633644
"C[C@@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1nc2ccccc2n1C(F)F
",2.5389,0.745968224145,4.525931399621286
"Cc1noc(CCCC(=O)N[C@H](C)c2cn(C)nc2C)n1
",1.62004,0.88123930985,2.9142429778236765
"Cc1ccc(O)c(C[NH+]2CCC[C@@H]2CC(=O)c2cccs2)c1
",2.58242,0.8306260550910001,4.2586472922931025
"CC(C)[C@H](NC(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1)c1ccccn1
",4.3254,0.7658962453300001,3.1377097860494114
"Cc1ccc2c(cnn2C(=O)CCC(=O)N[C@H](C)CCc2ccccc2)c1
",3.90262,0.6694512584960001,2.7018018599302085
"Cc1cccc(C)c1[C@@H](C)OC(=O)C1C[C@H](C)O[C@H](C)C1
",4.11124,0.7561455490610001,3.609371318743581
"NC(=O)c1ccc(NC(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)cc1
",1.2191,0.775816424276,3.620080665788484
"N#Cc1c(NC(=O)C2(c3ccccc3)CCCC2)sc2c1CCCC2
",4.94908,0.81522295036,2.4101454406023546
"O=C(Nc1cccc(NS(=O)(=O)c2ccccc2)c1)c1cc2ccccc2c2cccnc12
",5.4411,0.33635570558600003,2.0881516223211958
"Cc1cc(C)cc(OCC(=O)N2c3ccccc3C[C@H]2C)c1
",3.66004,0.8414808329000001,2.459243797833162
"Cc1cc(N2CCc3onc(-c4cccc5ccccc45)c3C2)[nH+]c(N)n1
",3.15722,0.586823805901,3.3035596521982944
"O=C(COc1ccc(F)c(F)c1)NC1CCCCC1
",2.7925,0.906797534741,1.7998899691655428
"O/N=C1/CCCN(Cc2ccccc2)C1
",2.1126,0.59363298874,2.125535566356365
"COC(=O)C1(c2ccccc2)CC[NH+](CC(=O)Nc2ccc(SC)cc2)CC1
",2.1367,0.5793174529890001,3.2471131215857403
"CCOC(=O)[C@@H]1[C@H](c2ccncc2)[C@@H](C#N)C(SCC(N)=O)=N[C@@]1(C)O
",0.8233799999999999,0.736983689596,4.247150470548634
"CCCCN(CCOC)C(=O)Nc1cnc2c(c1)c(C)nn2C
",2.5571200000000003,0.8493309347239999,2.392897224896912
"CC(C)(C)c1cnc(COc2cccc(Oc3ncccn3)c2)o1
",4.1334,0.6752825309639999,2.481979961180654
"C[C@H](C(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1)n1cccn1
",3.268,0.6958488053290001,3.1688595119423284
"Cc1ccc(CN(C(=O)c2cccc(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.13294,0.833388931713,2.4935033180850135
"C#CCN(CC1CC1)C(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",2.6666,0.818469732632,3.5977535754874803
"Cn1c(=O)n(CN2CCC(O)(C(F)(F)F)CC2)c2ccccc21
",1.6867,0.919483860237,2.6963485641826264
"COc1ccc2c(c1)CC[C@H](C)N2C(=O)c1cc(OC)c(OC)c(OC)c1Br
",4.465,0.644194352269,2.881927798399204
"COc1cc(CNC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc(OC)c1
",2.9889,0.818246569744,2.1571154317123216
"C[C@@H](C(=O)N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1)[NH+]1CCCCCC1
",-0.3333,0.784650464918,4.725895230966636
"Cc1csc([C@H](NC(=O)NC2(C)CCC(C)CC2)C2CC2)n1
",4.17062,0.840139966098,3.33839944197749
"Oc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
",5.5255,0.517215706112,3.3857734550694305
"Cc1ccoc1[C@H](C)[NH2+]Cc1cnc(OCC(C)C)c(Cl)c1
",3.49582,0.829171439815,3.9396584583709315
"Cc1nc2n(n1)CCC[C@H]2Nc1nc(C(C)C)ns1
",2.50842,0.932726610793,3.611782783674645
"CSc1nc(C)c(CCC(=O)O[C@H](C)c2nc(C)no2)c(C)n1
",2.74376,0.449266691068,3.136478008728357
"CCOc1ccc([C@@H]2Nc3c(C(=O)NC(C)C)cccc3[C@@H]3C=CC[C@H]32)cc1
",5.05,0.688775384904,3.314324071116765
"Cc1nc2cc(NC(=O)C(=O)NCCCOC3CCCC3)ccc2n1C
",2.28572,0.613909495177,2.3471114021455737
"CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)CCc2cccc(F)c2F)c1
",2.6829,0.7699482157790001,2.575275355615956
"CCNS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1
",2.3571,0.667318221747,1.9901010669298669
"NC(=O)[C@H]1CC[C@@H](C[NH2+][C@H]2CCCOc3c(Cl)cccc32)O1
",1.15,0.882429835734,4.478158070454046
"Cc1ccc(-c2n[nH]cc2CN2CCN([C@H](C)C(F)(F)F)CC2)o1
",3.04652,0.917232709317,3.4972291010861856
"COc1ccc(Cc2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)o2)cc1
",3.702,0.7074910071259999,3.201881953826589
"CC(C)Cn1cc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c2c3ccccc3n(C)c2c1=O
",4.2673,0.640049556079,3.2679218511330648
"Cc1cc(NC(=O)NC[C@H](c2ccc(F)cc2)[NH+](C)C)ccc1N(C)C
",2.20742,0.742734400431,3.3922510869268976
"COCc1nc(C)cc(N[C@H](C)c2cccc(C#N)c2)n1
",2.9762,0.903497429612,2.8290929755757794
"Cc1c([O-])nn(CCCCCS)c(=O)c1C
",1.03384,0.627144141365,3.3204665433268654
"CC(C)C[C@@H](C[NH3+])c1nc(Cc2cccc(F)c2)no1
",2.1711,0.883119242956,3.3860828772998066
"COc1ccc(-c2nnc(C[S@@](=O)Cc3ncoc3C(C)C)o2)cc1
",3.3055,0.6261682102480001,3.396483667876065
"Cc1cc(C[C@H](C)[NH2+][C@H](C)C(C)C)n[nH]1
",1.25702,0.763639223212,4.539583702261909
"CNC(=S)N(Cc1ccc(Br)cc1)C[C@@H]1CCCO1
",2.9344,0.842353574843,2.7052622708541314
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)Nc1ccc(C)c(-c2ncco2)c1
",3.89342,0.6074801271670001,3.1825084384029068
"CC[C@@H](C)[C@@H](C)NC(=O)N(C)[C@@H](C)CCSC
",3.204,0.7506959842059999,3.6023576887142386
"COc1ccc(F)cc1C(=O)NCCOc1cccnc1
",2.0381,0.8309597425390001,1.8588966973552468
"CC(=O)NNC(=O)CSC[C@@H]([NH3+])C(=O)[O-]
",-3.7527,0.421990386769,4.182529680847536
"CN(CCS(C)(=O)=O)C(=O)CCC1CCC([NH3+])CC1
",0.0703,0.772205349225,3.2166570883208974
"COCc1ccc(-c2ccc(OC3CCN(c4nccc(OC)n4)CC3)cc2)cc1
",4.3464,0.558201438642,2.2591217600109186
"CC(C)[C@@H](C)N(C(=O)NCc1cccc(-n2ccnc2)c1)C1CC1
",3.5908,0.859775224918,2.9725508002825105
"CC[C@@H](C)[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N
",3.3129800000000005,0.627760934167,3.0650313940652936
"CCO[C@H](CCNC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1)C(C)C
",4.168,0.7601487774950001,3.3112542925487647
"O=C(NC[C@H](c1cccc(F)c1)N1CCOCC1)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl
",4.4257,0.6963253805390001,3.2938106370392752
"NC(=O)CN(Cc1ccccc1)C(=O)c1ccc(-n2ccnn2)cc1
",1.395,0.744211552732,2.1933166207920287
"CCC(=O)N1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)CCC3CCCCC3)C1)C2=O
",2.6609,0.655189894904,3.606138974682669
"CC1=[N+]2C(=N)/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)N=C2SC1
",3.87963,0.617028985207,3.136797346453406
"O=C(NCc1nnnn1-c1ccccc1)[C@H]1CCC[NH+](C2CCCC2)C1
",0.516,0.8359614310269999,4.049147630364214
"CCOc1cccc2cc([C@H](C)NS(=O)(=O)c3ccc(OC)cc3)oc12
",3.8796,0.656044873958,2.573260063017372
"CNc1cccc(C[NH+]2C[C@H](C)C[C@@H](C)C2)n1
",1.1841,0.832522294968,4.617315242221627
"CCOc1cccc2cc([C@@H](C)NC(=O)C(=O)Nc3cc(C)ccc3C)oc12
",4.26424,0.621774713114,2.699618307889713
"C[C@H](OC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",2.5076,0.787389427265,3.055835660047955
"COc1ccc(C)cc1CN(C)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1
",2.32762,0.780230357962,2.2052584322366275
"COc1cccc(-c2csc(/C(C#N)=C/Nc3ccccc3C(C)C)n2)c1
",5.91868,0.536706026445,2.4261481396602
"O=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2ccccc2F)CC1
",1.8457,0.8401912368800001,2.597726060676409
"CCNS(=O)(=O)[C@H]1CCN(CCSc2ccccc2)C1
",1.7923,0.7852860562980001,2.893618866310796
"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)N1CCC[C@H](Cn2ccnn2)C1
",3.2646,0.893005989893,3.754171719061356
"C[C@@H](N)c1cc[nH+]c(N(C)C2CC[NH+](C)CC2)c1
",-0.3663,0.797184761075,5.499712650757427
"Cc1ccccc1CS[C@H]1N=C2N=NC=C2C(=O)N1c1ccc(Cl)cc1
",4.96022,0.718108409254,3.597302406536865
"[NH3+][C@]1(C(=O)[O-])CCC[C@@H](Oc2ccccc2F)C1
",-0.1223,0.840791093285,4.013905778680678
"CN(C)c1ccc(C[NH+]2CC[C@]3(CCCNC3=O)C2)cn1
",-0.1674,0.838525638307,5.018013813271059
"CCS[C@@H](C(=O)N1CCC(NC(C)=O)CC1)C(C)C
",1.8912,0.844657524489,2.9453330099189903
"CC(=O)C1=C(Nc2ccccc2C)CCC1=O
",2.61292,0.807880432794,2.3540914590909665
"COC1CCN(C(=O)NC[C@@H]2CCCO2)CC1
",0.9858,0.813979168177,2.646657250876085
"Cc1cc(C)nc(Nc2nc3n(n2)C2(CCCCC2)Nc2ccccc2-3)n1
",4.13794,0.686647657226,3.4789425673240792
"O=Cc1csc(-c2ccc(O)cc2)n1
",2.3282,0.766300635359,2.2374763549229084
"Cc1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)no1
",2.71824,0.8298153363240001,2.6827118729940658
"Cn1ncnc1CCNC(=O)N[C@H]1C[C@H]1C1CCCCC1
",1.6256,0.873209464031,3.365027400611475
"C[C@H]1CN(C)c2ccccc2CN1C(=O)NCc1ncnn1C
",1.3652,0.918727350601,3.0682000036565054
"CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCc1ccc(F)cc1)C2=O
",2.5879,0.744503359624,2.9174709655031883
"Cc1cccc2[nH+]c(CN(C)[C@@H](C)c3cccnc3)cn12
",2.64982,0.7339880276080001,3.9447389990438353
"CCCn1cc(-c2cc(C(=O)NC3CCOCC3)c3cc(F)ccc3n2)cn1
",3.5562,0.7150744364899999,2.4391801942353126
"Cc1cccc([C@H](NC(=O)Cc2ccc[nH]2)C(C)(C)C)c1
",3.76922,0.855599359824,2.906997619733492
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@H](C)Cc2cccc(F)c2)C1
",1.9346,0.8165023524130001,3.2530818140214386
"O=C(COc1ccc(Cl)c2ccccc12)NCC(F)(F)F
",3.5505,0.913933564295,1.9751552915197017
"C[C@@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-]
",-1.4744,0.682093945475,5.0480622012264025
"CCCn1c(CCCNC(=O)c2ccc(C)cc2)nc2ccccc21
",4.1173199999999985,0.635335309872,1.8593243130997208
"COc1ccc(OC)c([C@@H]([NH3+])[C@H]2CN3CCC[C@@H]3CO2)c1
",0.85,0.908005216798,3.8763689930401184
"CCN(C[C@H](C)C#N)C(=O)Nc1ccc(C(=O)NCC(C)C)cc1C
",3.3943,0.779088258073,2.7143210120328547
"Cc1cc(/C=N/N=C2\C(=O)Nc3ccccc32)c(C)n1CC(C)C
",3.5362400000000003,0.6632189272810001,2.7674828613952998
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc4cc(Cl)ccc4n3C)c2)C[C@H](C)O1
",3.3816,0.5129153496,3.1350758738228155
"O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1Cl
",3.3789,0.8844132647840001,1.8110243672709012
"O=C([C@H]1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.2753,0.543177404082,2.925673670973348
"CC(=O)C[C@H]1CCCCN1C(=O)c1cscn1
",2.1169,0.8307860402130001,2.9610475373752987
"CN(C[C@H](O)CN1CCOCC1)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
",1.0807,0.855923909473,3.249703651711088
"CC(C)N1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
",4.3051,0.509390866142,2.4494958324038283
"CCOC(=O)[C@]1(N)CC[C@@H](n2ccnc2-c2cccs2)C1
",2.5972,0.879108865622,3.5685868961978566
"Cc1cccc(C2=CCN(C(=O)c3cccnc3-n3cccn3)CC2)c1
",3.50522,0.714011071617,2.4418930522166966
"O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2nc3cccnc3s2)C1
",3.2751,0.7366481184550001,2.7815451866035317
"CN1C(=O)C[C@@H](COC(=O)/C=C/c2ccco2)[C@H]1c1cccc(Cl)c1
",3.709,0.585965930815,3.4040654978578218
"CS[C@H](C)C(=O)Nc1ccc(CC(=O)N(C)c2ccccc2)cc1
",3.5821,0.851256095109,2.4339684811091478
"O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1
",4.294,0.533852345446,2.3165572906567444
"CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C
",4.49302,0.374314106552,2.8642543556500666
"CC[C@@H](CO)[NH2+]Cc1cc(OC)cc(OC)c1
",0.5381,0.7454356468179999,3.736789292694448
"O[C@H]1CCCCC[C@H]1[C@@H]1CCCc2ccccc2[C@@H]1O
",3.6137,0.590961079772,3.3651588783182333
"Cc1cc(Sc2nnnn2-c2ccc(C(C)C)cc2)n2ncnc2n1
",2.68302,0.519680459628,2.676928159253565
"CC(C)c1ccccc1-n1ccnc1SCC(=O)NC[C@@H]1CCCO1
",3.383,0.7551765549639999,2.762681230172925
"CCn1c(=O)c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc21
",3.31,0.632129954591,2.24385858954188
"COc1cc(Cl)c(C)cc1NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.84412,0.7958708877399999,3.8432858637216736
"CC[C@H](C)[C@@H]1CN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CC[NH2+]1
",-0.0483,0.796270222605,4.436595120361073
"CCc1ccc([C@H](CC)Nc2cccc(C#N)c2)cc1
",4.68388,0.8127348492540001,2.369442348092173
"Cc1ccc(-c2nc(CNC(=O)NCc3ccnn3C)co2)cc1
",2.38292,0.754485462895,2.389983305662259
"C=CCOC(=O)c1ccc(NC(C)=O)cc1
",1.9878,0.625239275574,1.7164173564672147
"Cc1cc(C)c(C[NH+]2CCC[C@@H]2C(=O)N2CCOCC2)c(C)c1
",1.01796,0.915602854594,4.152348137496917
"CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)CCc2ccccc2O)cc1
",3.3993,0.672165656531,2.9105151080490512
"COc1ccccc1[C@@H]1C[C@@H](c2ccccc2Cl)Nc2ncnn21
",4.0864,0.7509414446379999,3.3903806951403213
"COC1CCC(N(C)C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)CC1
",3.1425,0.8771939551019999,2.9915428870426606
"C[C@@H](CC#N)N(C)C(=O)c1cn(Cc2cccnc2)nn1
",1.09558,0.830728080285,3.0279073171663904
"COC(=O)COc1c(C)cc(C(=O)N[C@H](C)c2ccc(C#N)cc2)cc1C
",3.21792,0.781005079875,2.568010737539085
"C[C@H](NC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1)c1ccc(Br)cc1
",3.292,0.6771309226109999,2.7564373167810494
"COc1ccc(-c2c(C)sc(Nc3ccc(C)cc3)[n+]2C(C)(C)C)cc1
",5.82664,0.577841594881,2.725237181771353
"COC(=O)C1(NC(=O)Cc2ccc(-n3nc(C)cc3C)cc2)CCCCC1
",3.02374,0.813508312879,2.367935071149762
"Cc1cc(C)n(Cc2ccc(C(=O)N[C@H](C#N)c3ccccc3C)cc2)n1
",3.85134,0.729062326107,2.6533749841743823
"C[NH+]1CCCn2nc(C(=O)N3CCN(Cc4ccc(F)cc4)C(=O)C3)cc2C1
",-0.0748,0.8274541680490001,3.7720138848127904
"CCCS(=O)(=O)c1nc2ncc(Cl)cc2s1
",2.5284,0.8628849180320001,2.8051719019217582
"COc1ccccc1C(=O)[C@@]1([NH+](C)C)CCC[C@@H](C)C1
",1.9713,0.8570741629880001,3.967971798429853
"Cc1ccnc(NNC(=O)c2ccc(-c3ccc(Cl)cc3)s2)c1
",4.52882,0.654239286755,2.2177313813654433
"C[C@@H](CCCO)NC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1
",1.8268,0.595368668141,2.7885722895006366
"Clc1ccc(Cl)c(Cn2ccc3c(Cl)ncnc32)c1
",4.4398,0.626750330669,2.336684840960414
"CCN(C[C@H]1CCOC1)C(=O)c1cn2ccccc2n1
",1.8329,0.859332831267,2.961977487000452
"Cc1ccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1
",0.43152,0.892118294064,3.1385534052636803
"Cn1cc(C#N)cc1C(=O)Nc1ccc2oc(=O)ccc2c1
",2.25548,0.735558041823,2.411998047013059
"COc1ccc2[nH]cc(C(C)=O)c(=O)c2c1
",1.7393,0.7851844329250001,1.9474309928308493
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2cc(Br)cn2C)C1
",2.839,0.762803301099,3.1283667149379277
"CC[NH+](CCCC#N)[C@H](C)c1cc2ccccc2o1
",2.70238,0.804738173146,4.2036809372389214
"Cc1c(-c2ccccc2)[nH+]c2c(c(C)c(C)n2CCN2CCOCC2)c1N
",2.96206,0.765898912254,3.2189141736262328
"CC[C@H](C)Sc1nnc(N/N=C(\C)c2ccc3ccccc3c2)[nH]1
",4.6846,0.37127872468,3.2276208247421536
"O[C@@H](c1cc(Br)ccc1F)[C@@H]1CCc2ccccc2C1
",4.4267,0.8240349619640001,2.9425978565822266
"Cc1c(CCC(=O)N2CCN(c3nsc4ccccc34)CC2)c(=O)oc2c(C)c(O)ccc12
",4.00654,0.444129859403,2.6527850715846992
"COC[C@H](C)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1
",4.2757,0.8574685441779999,2.6699538531552416
"Cc1ccc(NC(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1C
",4.38054,0.539424202741,2.145703506201123
"C[C@H](NC(=O)c1ccoc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",2.6737,0.563478394402,2.924244964567004
"O=C(NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)c1ccc2c(c1)OCCO2
",2.8323,0.397304083641,2.3994716325058274
"CC(C)c1nnc(CCC(=O)O[C@H](C)C2CC2)o1
",2.4673,0.727047845447,3.0337809772880386
"CCC[NH2+][C@@H](C1CC1)[C@](C)(CC)N1CCOCC1
",1.2393,0.750251686785,4.531851624834526
"Cc1cc(Cl)ccc1OCC(=O)N1CCOc2ccc(C[NH+]3C[C@H](C)O[C@H](C)C3)cc2C1
",2.64052,0.743946520612,4.199562305198309
"Cc1cc2nc(C)n(CC(=O)Nc3cccc(C)c3C)c2cc1C
",4.2171,0.7537197043680001,2.0459258109830247
"COC(=O)NCC1(c2ccc(OC)cc2)CCCC1
",2.863,0.901463761089,2.11898740506298
"CCOc1ccc(NC(=O)CN2CCCCCCC2=O)c(C(F)(F)F)c1
",3.8353,0.827779769541,2.147921797155968
"c1nc2c(c(N[C@@H]3C[C@H]4CC[C@@H]3C4)n1)CCCC2
",2.9559,0.8593122204289999,4.159853561545036
"Cc1ccc([C@H]2CSCC[NH+]2C2CCN(C(N)=O)CC2)o1
",0.80392,0.8630964762090001,4.721466126967087
"CCc1nn(C)c(CC)c1CN1CCN([C@H](C)C(=O)N2CCCCC2)CC1
",2.0635,0.766895601189,2.9709310570488783
"Cc1cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2ccccc2n1
",4.03412,0.726599398548,2.3437533506247568
"Cc1cnn(CCC(=O)N(C)[C@H]2CCC[C@H](C)C2)c1
",2.61872,0.834676819559,3.1790586343845435
"CC(=O)N1CCCc2cc(NC(=O)[C@@H]3CC(=O)N(CC[NH+](C)C)C3)ccc21
",-0.0828,0.781168774606,3.518492417372765
"CCc1ccc(C(=O)N2CC[C@]3(C2)C(=O)Nc2ccccc23)cc1
",2.985,0.91533267805,3.0676108521832504
"CC(C)COc1ccccc1NC(=O)N[C@H](C)c1nnc2ccccn12
",3.6468,0.690079504121,2.685549192399652
"Cn1c(=O)/c(=C\c2ccsc2)s/c1=C\C(=O)C(C)(C)C
",1.7328,0.853980355822,2.9876029748786164
"COc1ccccc1C(=O)NNc1ncnc(Nc2nccs2)c1N
",2.0244,0.495942205937,2.4052127746381817
"COCCNc1ccc(-c2ccc(Cl)cc2)nn1
",2.8553,0.836765836488,1.936279923033336
"COc1ccc(CC(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1
",3.90412,0.460585243658,2.271449857448552
"CN1CCO[C@@H](/C([O-])=N/c2nncn2Cc2ccccc2)C1
",0.0473,0.604986058649,3.623143255029193
"CO[C@@H]1CCCN(S(=O)(=O)c2nc(C)c(Br)s2)C1
",2.01352,0.8365445834980001,3.379965906644397
"CCN(C(=O)C(=O)Nc1ccc(C)cc1)C1CCCCC1
",3.11472,0.857565908061,2.0729739985286493
"CC1=N[N+](c2ccccc2)=C2NC(=O)CC(C)=C12
",1.955,0.753342210925,3.4665013988425937
"CC[NH2+][C@H]1CCC[C@H]1CCN1C[C@H](C)OC[C@@H]1C
",1.2377,0.810164368478,4.813430002131379
"CCO[C@H](CC)C(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.8952,0.788279976397,3.2701335622731875
"OCC[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)CCN1Cc1cccs1
",3.9404,0.631075718958,2.911624609680457
"O=C(C[C@@H](O)c1cccc(F)c1)NCc1cccc2ccccc12
",3.7188,0.7304476714129999,2.367955272902689
"Cc1ncsc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
",4.13342,0.604864670726,3.1065919452865085
"CCN(C1CCN(Cc2nc3c(F)cccc3n2CC)CC1)S(C)(=O)=O
",2.4412,0.76979881199,2.5500160279251998
"C[C@H](NC(=O)C1CCOCC1)c1cccc2ccccc12
",3.4436,0.91702485792,2.345569894378009
"COCCn1c(C)cc(C[NH+]2CCCC[C@@H](SC)C2)c1C
",2.05174,0.8707520871269999,4.562673310800202
"Cc1ccccc1NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCCC3
",4.30152,0.490458013283,2.709644792797212
"C[C@H](C#N)CN(C)C(=O)c1cccc(OCc2cccnc2)c1
",2.89228,0.815986691337,2.6080731397511805
"CCCc1nc(Cn2c3c(sc2=O)C[C@H](CC)CC3)no1
",2.8085,0.8464414126049999,3.370612845197683
"Cc1ccc(CN2C[C@H](C(=O)NCCNc3cccnc3)CC2=O)cc1
",1.96682,0.751426391105,2.558477175767635
"COc1cc(C(=O)N(Cc2nccn2C)C(C)C)ccc1OC1CC[NH+](C)CC1
",1.5354,0.771725336492,3.360411930068235
"Cc1[nH]c2ccc(CNS(=O)(=O)C3CCS(=O)(=O)CC3)cc2c1C
",1.78134,0.8635459724079999,2.650182454339669
"CSC[C@H](CCO)NC(=O)Nc1ccn(C)n1
",0.6556,0.712593444866,3.1746442845111424
"O=C(NNc1ccc(F)cc1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1
",3.7742,0.573556085309,2.78328397393099
"C[C@@H](CCO)Sc1cccnn1
",1.3396,0.725102926003,3.207622912870182
"O=C(CSc1cc(N2CCCC2)ncn1)Nc1cccc(Cl)c1
",3.4610000000000003,0.647814491242,2.132347580092089
"Cn1cccc(NC(=O)Cc2ccccc2Cl)c1=O
",2.2199,0.936971831249,1.8957441539744444
"COC[C@@H](C)n1c(=S)[nH]c2c(C)nn(C)c21
",1.94821,0.8388397352150001,3.579167109773952
"N#Cc1ccc(C(=O)Nc2nc(C(N)=O)cs2)cc1
",1.36598,0.888202001292,2.032160119141354
"CC(C)[C@H]1C(=O)NC(=O)C[C@@H]1c1ccc(Br)s1
",2.9129,0.845629435348,3.678288653592864
"O=C([C@H]1C[C@H]1c1ccccc1Cl)N1CCc2[nH]c3ccccc3c2C1
",4.5097,0.6932117882369999,2.9892570619950174
"NC(=O)[C@H](NC(=O)[C@@H]1CC=CCC1)c1cccc(Br)c1
",2.448,0.8283232878110001,3.0963770931351453
"Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
",4.49052,0.396169708007,2.6214488430840373
"Cc1cc(F)c(N)cc1S(=O)(=O)N1CCCC[C@@H]1CCO
",1.64192,0.8342596772249999,2.8381555982341187
"Cc1ccc2c(CC(=O)Nc3cccc(Cl)c3C)cc(=O)oc2c1
",4.24444,0.695357111211,2.035161851062348
"CC(C)(C)OC(=O)N1CCC(C[NH3+])(c2ccc(Br)cc2)CC1
",2.9597,0.862081837624,2.812080280263679
"C[C@H](Cn1cccn1)Nc1cc(Cl)c(Cl)cc1N
",3.2727,0.8334222848549999,2.8753320353728107
"O=C(CS[C@H]1CCc2ccccc2N=C1O)N1CCN(Cc2ccccc2)CC1
",3.667,0.79673068494,2.97144962139986
"CCn1c(=O)n(CC(=O)N2CCCCCC2)c2c(C(N)=O)nc(-c3ccsc3)nc21
",1.8429,0.670047590911,2.7114300508377376
"CCCCCC(=O)N[C@](C)(CC)C(=O)[O-]
",0.6015,0.6427308409179999,3.152883527001382
"Cc1ccc(/C=C/C(=O)N(C)Cc2ccc(N(C)C)cc2)o1
",3.32582,0.780228060486,2.2313942273002496
"CCN1/C(=C2\SC(=S)N(c3cccc(C)c3)C2=O)Sc2ccccc21
",5.16102,0.5053701809510001,2.474619816891701
"C[NH2+][C@H](C)CCc1nc(-c2ncc(Cl)cc2Cl)no1
",1.9527,0.921501662797,3.8306263250389416
"C[S@@](=O)CCNc1ncnc2nc(N)ccc12
",0.3974,0.834177715037,3.3509234989137613
"Cc1ccc2nc([C@@H](C)NC(=O)[C@@H]3C[N+](C4CC4)=C[C@H](C(=O)NC4CCCCCC4)C3=O)[nH]c2c1
",2.9483200000000003,0.33396169211,4.236044680152522
"CCOC(=O)[C@@H]1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1
",1.93318,0.749043622069,2.601470716538337
"COc1cc(OC)cc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1
",3.3984,0.718975460042,1.986822390022798
"O=C(CCc1cccnc1)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",3.4008,0.857442572876,3.0059520080155377
"CCn1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c2cc(OC)ccc21
",2.7811,0.630164777565,3.115173767486201
"CC(C)C(=O)C[NH+]1CCC(Cc2ccccc2)CC1
",1.7491,0.862014419314,3.446330994806569
"Cc1ccc(C[NH+](C)CCOc2ccccc2N)cc1
",1.6709200000000002,0.791076746266,3.3760164371609984
"CNC(=O)c1cc(S(=O)(=O)N(C)[C@H]2CCC[NH+](C3Cc4ccccc4C3)C2)cs1
",0.9429,0.7468332046289999,4.319094538750327
"O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2c1
",4.6923,0.726200736354,1.685448405290126
"COc1cc(Cl)cc(/C=N/NC(=O)[C@@H]2C=C(c3ccccc3)N=N2)c1O
",3.3798,0.611320020473,3.3710647849152435
"CC/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(Br)s1
",3.5507,0.5934706114180001,2.8879725786082204
"O=C(CCOc1ccccc1)Nc1nc(-c2ccccc2)ns1
",3.6127,0.732580128343,1.9380909041955547
"O=C(c1cccs1)N1CCC[C@H](c2n[nH]c(=O)n2-c2ccccc2)C1
",2.6419,0.783223421021,2.769530703302534
"C[C@H](Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1)c1ccccc1
",4.6163,0.33393996368,2.660650460942154
"Cc1ccn2/c(=N/C(=O)/C=C/C3CCCCC3)[nH]nc2c1
",2.53462,0.859885581817,3.303146520810478
"CCCNC(=O)NC(C)(C)C(=O)N[C@@H](C)c1cccs1
",2.4131,0.754494557983,2.813834250926181
"Cc1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1-c1ccccc1
",1.67002,0.670872674649,2.319684790918963
"O=C(c1c[nH]c2nccc(Cl)c12)N1CCC[C@H](CO)C1
",2.0608,0.8943138583700001,2.967180809630636
"O=C(C[C@H]1C=CCC1)OCCCn1c(=O)[nH]c2ccccc21
",2.6192,0.504966869075,2.8993074377215
"O=C(CNC(=O)c1noc2c1CCCC2)Nc1cccc2ccccc12
",3.0751,0.7489276291920001,2.2118118781276284
"O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c([O-])n2c3c(cccc3c1=O)CCC2
",2.7059,0.426212431754,2.905214505913005
"Cc1nc2ccccn2c1C(=O)OCc1cc(-c2ccccc2)on1
",3.65472,0.5189967298579999,2.3174786334369166
"CC[C@@H]1[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
",2.80252,0.7816480661859999,3.133613124834524
"CN(C)C(=O)[C@@H]1CSCN1C(=O)c1ccc(-c2cscn2)cc1
",2.4134,0.855675811319,3.017478346851772
"C[C@@H](OC(=O)c1c(F)cc(OC(F)F)cc1F)[C@@H]1CCOC1
",3.148,0.608542408883,3.4504427867985967
"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1cc2c(s1)CC[C@@H](C)C2
",3.2917,0.913344327259,3.5691732703911563
"CN[C@@]1(C#N)CCC[C@@H](Oc2ccc(S(C)(=O)=O)cc2)C1
",1.89328,0.924317762804,3.3447961269670863
"Cc1cccc(C(=O)N(CCC#N)Cc2cccnc2)c1C
",3.25452,0.8360999528990001,2.135490354705368
"CCCCN(C(=O)Nc1ccc(OC)c(F)c1)[C@@H]1CCS(=O)(=O)C1
",2.6554,0.8450727195290001,2.708860350433852
"CC[C@@H]1CCC[C@H](C(=O)c2cc(C)cc(F)c2)C1
",4.53322,0.6864933494750001,2.8962220863729846
"Cc1ccc([C@@](C)(O)CNC(=O)NC[C@H]2CCCO2)o1
",1.27372,0.768015225779,3.437447422805476
"COc1ccccc1C[C@@H](C)N(C)C(=O)N[C@@H]1CCC[C@H](SC)C1
",3.9418,0.816077473118,3.437108061787404
"CC(C)CN1C[C@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O
",0.0418,0.7978741502750001,3.2270163698820666
"Cc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)no1
",2.91342,0.893416100851,3.0053840623431802
"CCO[C@@H]1C[C@@H](N(C)C(=O)c2cc(=O)c3ccccc3o2)C1(CC)CC
",3.8488,0.762912300479,3.6277146883062703
"CN1C(=O)c2ccccc2[C@H]1C#N
",1.3368799999999998,0.598813754973,2.9879928209281843
"O[C@](c1nc2ccccc2o1)(c1c[nH]c2ccccc12)C(F)(F)F
",4.1073,0.558778142184,3.0602833862215952
"C[C@@H](Sc1nncs1)C(=O)Nc1cccc2ccccc12
",3.8106,0.721071401371,2.5405623281737224
"C[C@H]1C[C@@H]([NH2+][C@@H]2CCN(c3cnn(C)c3)C2=O)C[C@H](c2ccccc2)C1
",2.0612,0.91881390226,4.451615649313533
"CCOC(=O)c1oc2ccc(Br)cc2c1Cn1cnc2c(cnn2C)c1=O
",2.8637,0.458310922454,2.603255921352192
"COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1OC
",5.416,0.337159214868,2.7875882483083725
"Cc1cc(C(=O)Nc2ccc(NC(=O)NC[C@@H]3CCCO3)cc2)on1
",2.53582,0.771488996892,2.582096614788309
"CCC(C)(C)C(=O)NCCN1C(=O)S/C(=C/c2ccc(C)cc2)C1=O
",3.58372,0.7681054911059999,2.3414686569911223
"CC[C@@H](C)Oc1cc(C)ccc1CNc1nccn(CC)c1=O
",3.36102,0.834890077158,2.820484190047038
"CN1CC[C@@H](NC(=O)N[C@@H](CO)c2ccc(Cl)cc2)C1=O
",0.9033,0.784307283476,3.0066444028291555
"COc1ccc(N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@H]4[C@H](c4ccc(C)cc4)N3C2=O)cc1
",1.21912,0.63339294049,4.0942096163866335
"CC(=O)c1ccc(NC(=O)N[C@@H](CCC#N)c2ccccc2)cc1C
",4.3642,0.736870160303,2.6049114499531445
"Cn1ncc2c1CCC[C@@H]2[NH2+][C@H](CC1CCCC1)c1ccccc1
",3.6825,0.869836236951,3.941921171846712
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)c2oc3c(C)cccc3c2C)C1
",4.10104,0.746954285436,3.0456097001446665
"CCc1nn(C)c(OC)c1CNC(=O)NC[C@H]1CCCCO1
",1.3594,0.84051934065,3.0391609194212528
"Cc1cccc(C)c1NC(=O)Cn1ncc(-c2ccccc2)nc1=O
",2.56084,0.793684726731,2.099258386772526
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2ccnc2)cc1
",2.015,0.8561442246,2.7392262464242787
"CC[C@@H](C[NH3+])[C@@H](O)c1csc(I)c1
",1.6542,0.8230665725059999,4.867134234565722
"Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cccc(F)c1
",4.4917,0.7349150476090001,2.07900028026368
"C[C@H]1CCc2c(C(=O)NCc3ccc(CN4CCOCC4)cc3)csc2C1
",3.6351,0.833511460157,2.6897486043250542
"CC(C)(C)[C@H]([NH2+]CCn1c(=O)oc2cccnc21)c1ccccc1
",2.3403,0.783409505999,3.6537010332804174
"CCNc1cc(C)[nH+]c(NCCNC(=O)c2cc3ccccc3oc2=O)n1
",1.5842200000000002,0.435246505169,3.179742145654206
"Cc1cc(N2CCC([NH+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c2ccccc2[nH+]1
",1.50462,0.83384738623,4.815510834649548
"Cc1ccc(OCC(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
",1.36122,0.8285661064550001,2.4835081532498466
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cc(Br)c[nH]c1=O
",1.5009,0.877760537673,3.4979015761005137
"Cc1csc([C@H](NC(=O)[C@H](C)c2ccc3ccccc3c2)C2CC2)n1
",4.97572,0.6755941108679999,3.1047370038166515
"COc1ccc(NC(C)=O)cc1NC(=O)CCC1CCCCC1
",3.9526,0.805681144095,1.85059160729336
"O=C(/N=C(\NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
",2.9738,0.601851450369,2.9226785806758784
"C=C(C)C[C@@H]1CC[C@@H](C(=O)OCC)C1=O
",2.111,0.406868886464,3.5852098561080648
"N#CCCSc1nc(N)c2ccccc2n1
",2.21778,0.498118018582,2.331500314813216
"COc1cccc2c1OC[C@@H]([NH+]1CCC(CCNC(C)=O)CC1)C2
",0.8198,0.85227936437,4.061604771230448
"Cc1ccccc1N1CCN(C(=O)Cc2cccnc2)CC1=O
",1.80792,0.874739920448,2.072667745001807
"Cc1cc(=O)oc2cc(OCC(=O)OCc3cc(Cl)c4c(c3)OCO4)ccc12
",3.60572,0.463767029501,2.4071396600472785
"O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(Cl)cc1
",3.0444,0.489323804348,1.8801377329749016
"CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C)C[C@@H]3c3ccccc3)ccc21
",2.6631,0.773315849158,2.78636949337867
"Cc1cc(C(=O)N2CCC[C@H](C)C2)ccc1NC(=O)[C@H]1CCC[NH+](C)C1
",1.73032,0.871269204986,3.881222564916708
"C[C@H](NC(=O)c1cccc(Nc2ncccn2)c1)c1ccc(F)cc1
",3.8503,0.719045046021,2.3471562301729243
"Cc1ccc(F)cc1N1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1C
",2.25032,0.7975148546199999,3.0388486468609863
"CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CN4CCCC4=O)C3)noc2n1
",3.6934,0.7074300325499999,3.3963792253267653
"Cc1cccc(O[C@H](C)C(=O)Oc2ccc3c(c2)OCCO3)c1
",3.13912,0.632193880441,2.4970267599771105
"Cc1ccccc1[C@H](C)NC(=O)N[C@H](c1ccccn1)C(C)C
",4.14752,0.837806427893,2.8727175198933668
"N#Cc1ccccc1-c1ccc(CNC(=O)[C@H]2COc3ccccc32)cc1
",4.01768,0.742221619595,2.5930533755032417
"Cc1ccc(F)c(C(=O)c2ccc(F)c(Br)c2)c1
",4.2667199999999985,0.7263785092560001,1.8848195076245664
"COc1nn(C)cc1C(=O)NCC1CC[NH+](Cc2cc(C)oc2C)CC1
",0.86344,0.8129917001379999,3.7402918709178223
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)CSc1nnnn1C
",0.1074,0.799804356701,3.2834000544797415
"COc1ccc(Cl)cc1C[NH+](C)CC(=O)N1CCC(C(N)=O)CC1
",0.0872,0.7802095815510001,3.4768183923918934
"O=C(O[C@H]1CCOC1=O)c1cccc(S(=O)(=O)NCc2ccco2)c1
",1.2304,0.775469015289,2.79304488131052
"Cc1ccccc1C(=O)NNc1ncnc(Nc2ncccc2C)c1[N+](=O)[O-]
",2.8971400000000003,0.435781350907,2.428268693640268
"C[C@H]1CN(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2O1
",2.9610000000000003,0.936327167472,2.649657197336884
"COc1cc(C)c(NC(=O)C(=O)N[C@@H]2CC[C@@H](C)C[C@@H]2C)cc1OC
",2.89162,0.81383460378,3.1018236676081203
"CCNC(=O)C[C@@H](C[NH3+])N1CC[C@H](N2CCOCC2)C1
",-1.4704,0.6615786974710001,3.7621346986874884
"CCO[C@H]1C[C@@H](NS(=O)(=O)N(C)C)C12CCCCC2
",1.5103,0.8427449678929999,4.041458071274652
"CN(C)c1ccc(C(=O)N[C@@H](Cc2[nH+]ccn2C)c2ccccc2)cc1
",2.619,0.7414155203910001,3.360740044790504
"O=C(NCc1ccccc1Cl)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
",3.6037,0.695276431651,3.3047455706452604
"O=C(C[C@@H]1C([O-])=Nc2nc(SCc3ccccc3)nn21)Nc1cccc(Cl)c1
",3.1976,0.617742977539,3.2410217266931323
"CC(C)c1ccc(NC(=S)NCCc2ccc(O)cc2)cc1
",4.0447,0.702278755571,1.8307097095440792
"CC[NH+](C[C@H]1[C@H](NC)C(C)(C)OC1(C)C)C1CCCCC1
",2.0155,0.815722491126,5.098989843242546
"CCCCC(=O)Nc1nc2cc(OC)c(OC)cc2s1
",3.4422,0.867613399603,1.9415710151716572
"Oc1ccc(CCC[NH2+][C@@H]2CCN(CC(F)(F)F)C2)cc1
",1.5248,0.78985908997,3.7451474736201074
"CC1(C)CN(C(=O)c2cccc(-n3cccn3)c2)CC[S@]1=O
",1.8554,0.85486594911,3.3204745670639326
"C[C@H]1CCC[C@@H](NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1
",3.1869,0.849798166938,2.827521050403867
"COc1ccc(C[NH+](C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)cc1O
",0.8241,0.72977766092,3.7777268489864735
"COc1ccc2[nH+]ccc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c1
",3.9677,0.559620928102,3.114628293683893
"CCC1(CNC(=O)N[C@@H](C)CCSC)CCC1
",3.0075,0.729056221822,3.0614305223251312
"Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2cccc(F)c2)c1
",3.48052,0.5825149909690001,2.136739852354969
"Cc1oc(-c2cccs2)nc1COC(=O)c1ccccc1N1CCCC1=O
",4.19532,0.594276267675,2.394659689648673
"Cc1ccc(N)cc1SCc1cc(=O)n2c(C)csc2n1
",3.2473400000000003,0.585323183324,2.5939906869249985
"COc1cccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
",2.8605,0.807089428265,3.4392472209724296
"Cc1nnc(-c2ccc(C(=O)N3CC(C)(C)C3(C)C)cc2)o1
",3.30562,0.83839884596,2.7170541264175263
"Cc1cccc(C(=O)Nc2ccc(Cl)c(Br)c2)c1
",4.66322,0.81686881311,1.67465727214576
"Cc1ccc(/C=C/C(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
",3.28614,0.772844044089,2.0838815466100837
"Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CC1CC[NH+](C(C)C)CC1
",3.40382,0.758936443407,3.9673404615244103
"CCc1nnc(NC(=O)NC[C@@H](Cc2ccccc2)[NH+](C)C)s1
",0.9778,0.7168631209399999,3.5001659208162703
"Fc1ccc(-c2n[nH]cc2C[NH+]2CC[C@@]3(CCOC3)C2)cc1
",1.4111,0.909488327849,5.071834319256418
"Cc1cc(/C=C/C(=O)N2CCC[C@H]2C(N)=O)c(C)n1-c1ccccc1
",2.58364,0.86926718276,2.6962960653377586
"Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc4ncsc4c3)n2)cc1
",3.47252,0.4852389541130001,2.413706689961808
"CCOCC(=O)NNC(=O)NCc1nc(C)c(C)s1
",0.62684,0.704860846096,2.48325012695647
"COCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2ccccc2c1
",3.197,0.6487531206539999,2.609604307096001
"COC(=O)[C@H](NC(=O)c1ccccc1C(F)(F)F)C(C)(C)C
",3.0229,0.8625000326200001,2.601343027296398
"COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1
",2.2519,0.7585965009810001,2.66778198170633
"O=C(C[C@H]1CCc2ccccc21)Nc1c(F)cc(F)cc1F
",4.1625,0.8708842326649999,2.5863045918778287
"NC(=O)CCn1ccc(NC(=O)C2[C@H]3CCCC[C@@H]23)n1
",1.1332,0.855267160201,3.4096118157726645
"COC(C)(C)[C@H]([NH3+])C1CCCC1
",1.2121,0.690632185493,3.88870376694258
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2cn(C)c(=O)cc2C)cc1
",2.13184,0.918650650299,2.810678714229173
"COc1ccc2nc(C)nc(NC[C@H]3CC[C@@H](C(=O)N(C)C)O3)c2c1
",1.99452,0.898516059744,3.2970349515027704
"COc1ccc(Cl)cc1C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1
",3.3712800000000005,0.812795044137,2.5413078202582793
"Cc1ccc(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C)c1
",3.90034,0.599237782112,1.9056366549009631
"CC[NH+]1CCC[C@@H]([C@@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@@H]2C)C1
",1.0778,0.771472261291,6.005841585285912
"CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(Cl)c1O
",2.8313,0.486600425938,4.886212799080939
"COc1ccc(N[C@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)cc1O
",1.7072,0.791207923653,4.288929364285858
"COc1ccc(C)cc1CCNC(=O)C(=O)Nc1ccc2c(c1)CCC2
",2.78972,0.808390695107,2.0518066204407934
"CN(CCNc1ccc(Cl)c(Cl)c1)c1ccccc1
",4.5417,0.832496490117,1.8412438153193893
"C[C@@H]1CCC[C@H]([C@H]([NH3+])c2ccc(F)cn2)C1
",2.33,0.8220177464139999,4.010034617187048
"COc1ccc(CN(C)C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])cc1
",1.8444,0.8664022555419999,3.2513111204481824
"C[NH+](C)[C@H](CNC(=O)N1CC[C@@H]([N+]2=CCCC2)C1)c1cccs1
",0.5947,0.7738512580689999,4.919099272515744
"CCOC(=O)[C@H]1CCCN(C(=O)C[NH+](C)Cc2cc[nH]c2)C1
",-0.1689,0.7403803828479999,4.158898444366836
"C[C@H](NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccc(F)cn1
",3.5982,0.8292089112790001,3.1001979734807903
"COc1ccc(Br)cc1NC1=[NH+]CCC1
",1.1425,0.855800322246,3.505085176048997
"Cc1cc(C)nc(-n2ncc3c2C[C@@H](/C=C/c2ccccc2)CC3=O)n1
",3.73764,0.705228463124,3.177123329613789
"CCC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2[N+](=O)[O-])cc1
",3.95424,0.5834899657670001,3.0857974015515732
"C[NH2+][C@@H](C)c1sc(N(C)CCS(C)(=O)=O)nc1C
",0.18652,0.832973950528,4.126284781690325
"O=C(C=C(C1CC1)C1CC1)Nc1ccccc1-n1cccn1
",3.5572,0.8362783819509999,2.545754126417528
"C[NH2+][C@@H](c1ccccc1)[C@@H]1CCc2cccnc21
",2.0459,0.876499400519,3.744411764166891
"CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc2cccnc12
",3.2357,0.731542335908,2.0949150017922165
"CCOc1cc(F)ccc1NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
",4.107,0.783162792537,2.392923115582022
"Cc1csc([C@@H](C)NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)n1
",2.63174,0.900062065099,3.2338998426321584
"CO[C@H](c1ccccc1)N1C(=O)C(C(=O)OC(C)(C)C)=C[C@@H]1C
",2.8304,0.628444342942,3.6149875648685534
"CCOC(=O)C(=O)Nc1ccccc1SC
",1.9101,0.500091434437,1.959055468355324
"CC1=C(C)C[C@H](C(=O)NNC(=O)[C@H](C)Oc2ccc(C)c(C)c2)[C@@H](C(=O)[O-])C1
",1.33064,0.5919028613239999,3.7187607634244575
"CNC(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
",2.4788,0.7972164549070001,2.4249933524133187
"CCn1nc(C)c(CNC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2C)c1C
",3.82236,0.670846557801,2.2284820155383205
"C[C@H]1C[C@H](C)CCN1C(=O)/C=C/c1ccc(OCC#N)cc1
",3.24918,0.788857704182,3.0892004294784985
"C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
",3.1507,0.904009735878,2.4897737314671566
"C[C@H](c1ccncc1)N(C)C(=O)N[C@H]1CCCC1(C)C
",3.3627,0.901575164345,3.3617217284997816
"Cc1n[nH]c(C)c1CN1CCC([NH+]2CCC[C@@H](C(=O)NC3CC3)C2)CC1
",0.5644399999999999,0.732932720616,4.342635426352008
"Cn1cc(COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cn1
",2.7995,0.634095410393,2.240472937769283
"CC(C)c1cc(-n2cnc(C#N)n2)nc(C(C)C)n1
",2.17578,0.84300281505,2.944787700920965
"CCCn1/c(=N/C(=O)Cc2csc(C)n2)[nH]c2ccccc21
",2.81432,0.79933414087,2.861325554988955
"C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
",5.0368,0.6391319030179999,2.442086145507643
"CCCn1cc[nH+]c1CCCC(=O)CC
",2.014,0.6797743039390001,3.8574737781445765
"COCc1ccccc1[C@H](C[NH3+])N1C[C@@H](C)[C@H](C)C1
",1.7038,0.885152350979,4.009001094071508
"O=C(COc1ccc(Cl)cc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
",3.6877,0.766548052427,3.444924156741448
"Cc1ccc(CNC(=O)c2cc3c([nH]c2=O)C[C@H](C)CC3=O)o1
",1.97132,0.910596909219,2.997686834277808
"Cc1ccc([C@@H](C[NH2+]C2CC2)Cc2nccs2)cc1
",2.50362,0.859719638212,3.8125735529054143
"O=C(NC1CC1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",0.2475,0.754622013047,5.407220459031018
"C=CCNC(=O)c1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2CO)cc1
",2.275,0.604026477179,2.885172414597333
"O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc[n+]([O-])c1
",0.2709,0.609356740566,2.3104752275093983
"CCc1nc(C[NH2+][C@@H](C)c2cccc3ccccc23)cs1
",3.6833,0.743668793538,3.4291494656264336
"CCOc1ccc(CNC(=O)c2ccc(CC)cc2)cc1
",3.5777,0.85811892366,1.4794266973552457
"COc1ccc(CNC(=O)CNC(=O)Nc2c(C)cccc2C)cc1
",2.74994,0.7517029677889999,1.8079406867260928
"Cc1nc(CNC(=O)N(C)[C@H](C)Cc2ccsc2)no1
",2.21212,0.92000121027,3.164257602574533
"C[C@H]1Cc2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCC2
",3.88828,0.8828831118539999,2.820152384019078
"CC(=O)Nc1cc(NC(=O)[C@@H](C)Oc2cccc(C(C)C)c2)ccc1F
",4.3135,0.774816848308,2.3841633296137896
"O=C(Cn1ccc2ccc(Br)cc21)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",3.2114,0.6225141968869999,3.9934789039019383
"Cc1cc2nc(C)c(CCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(C)n2n1
",3.52806,0.903060429219,3.3832801204902765
"C#Cc1cccc(NC(=O)NC2CCCCC2)c1
",3.1221,0.75851840251,2.0096272603114422
"COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1
",3.05344,0.566817114829,2.1604712854854444
"C[C@@H](C[NH+]1CCCC1)NC(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",-1.7765,0.680017277981,5.392288650516868
"C[C@@H]1C[C@@H](C)CN(C(=O)COc2cccnc2Cl)C1
",2.6183,0.7981198991740001,2.9075120451247454
"CCc1ccc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1
",2.0919,0.8726470663860001,2.6299467017576017
"CC(C)(CNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccncc1
",2.1171,0.876494405836,2.9123948271393374
"CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCSCC(N)=O)C1
",-2.0392,0.573815254618,3.7871860654440495
"CC(=O)Nc1cc(NC(=O)C(=O)N(C)C[C@H](C)c2ccccc2)ccc1Cl
",3.499,0.753195826088,2.6729402593686067
"CCc1cc(CNC(=O)N2CCn3c(nnc3-c3ccccc3)C2)on1
",2.2209,0.779662176458,2.5007027688158883
"C[NH+](C)[C@H](CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)[O-]
",0.6936,0.738453830648,3.6778143070960017
"Cn1cc(S(=O)(=O)NCC[NH+]2CCC[C@H]2c2cccc(Cl)c2)cn1
",0.7718,0.803110921485,4.274414043556609
"CC(=O)c1cccc(OCc2cc(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)no2)c1
",4.1085,0.70043989606,3.0355959486334774
"CN(Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
",-0.1321,0.8095965730269999,2.9272082298130666
"C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCCCC[C@@H]1c1ccncc1
",3.86448,0.813497477645,2.960269380613964
"Cc1cc(C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(C)n1CC(F)(F)F
",2.9009400000000003,0.7223433483,2.4422708813259995
"C[NH2+][C@@H](Cc1ccc(F)c(F)c1)c1sccc1C
",2.81172,0.872160952452,3.603828035372812
"Cn1cnn(CN(Cc2ccccn2)[C@@H]2CCSC2)c1=S
",2.31129,0.791542977195,3.4695257581863315
"Cc1ccc(S[C@@H]2CC[C@@]([NH3+])(C(N)=O)C2)cc1
",1.10562,0.8554410118970001,3.990883572827192
"CCC([NH3+])(CC)C(=O)NCC[NH+](C)C1CC1
",-1.4196,0.521541150142,5.289563634179778
"CC1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1
",3.157,0.833156073315,2.3657776148531884
"CCCOc1cc(CNc2ccnc(C(C)C)n2)ccn1
",3.3959,0.8282831984469999,2.4100336204321677
"COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2ccc(NC(C)=O)cc2)cc1
",3.6164,0.624635503416,3.4932849213749044
"CCCCN(C(=O)NCC(F)(F)F)[C@@H]1CCS(=O)(=O)C1
",1.5475,0.844376050008,3.02530449766058
"Cc1ccc(NC(=O)c2ccc(Br)o2)cc1N1CCCCC1=O
",4.11972,0.842240489473,2.1556500688318216
"O=C(c1ccc(Cl)cc1)N1CCC[C@H](OCc2ccc(F)c(F)c2)C1
",4.4396,0.766774723996,2.4248151955033665
"C[C@@H]1CC(CC[NH+](C)Cc2ncnn2C)C[C@H](C)C1
",1.2922,0.8805349098370001,4.887266046770615
"Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c(Cl)c1
",2.9912400000000003,0.8724353745100001,2.3784626264752244
"CC(C)N(Cc1cccc(Cl)c1)C(=O)[C@@H](C)OC[C@H]1CCCO1
",3.6611,0.740254666648,3.032439394893366
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)NCC(C)(C)c3ccncc3)C2)nc1
",3.12292,0.803592709286,2.912494446474355
"Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
",3.9338,0.7741776897600001,2.2655499985601555
"COc1cc(-c2nnc(SCc3cc(C)ccc3C)n2N)cc(OC)c1OC
",3.59384,0.467120669348,2.3036957103431366
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnn(-c2ccccc2)n1
",1.3197,0.781659916691,2.8251984065368654
"C[C@@H]1C[NH+](Cc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)C[C@@H]1C
",1.4158,0.927136250897,4.386062741735628
"CCC[NH2+][C@@H](Cc1cccc(O)c1)[C@H]1C[NH+](C)CCN1C
",-0.8946,0.6675752213480001,5.3080137779162575
"CC(=O)N1c2ccccc2C[C@H]1C(=O)N(Cc1ccccc1)[C@@H](C)CCO
",2.7639,0.8503470319399999,3.077397699142169
"Cc1cccc(NC(=O)c2cccs2)c1Cl
",3.96222,0.83045149317,1.8593177061175636
"Cn1c(-c2ccccc2)nnc1S(=O)(=O)Cc1cn2ccccc2[nH+]1
",1.5228,0.561495431653,3.4135185438689497
"CC(C)[C@H]1CCCN1C(=O)Cn1nnc2ccccc2c1=O
",1.4385,0.868639003245,2.6878638970887465
"CCNC(=O)NC(=O)[C@H](C)[NH2+]CCC(=O)NC1CC1
",-1.5473,0.477455495574,3.686723960145233
"CC(C)C[C@H](CNC(=O)Nc1ccc2c(c1)COC2)N1CCOCC1
",2.5852,0.8281575655910001,2.9550485378652316
"C[C@H](C(=O)Oc1ccccc1F)S(C)(=O)=O
",1.1642,0.600367185762,2.6518185792347233
"O=C(CSc1nnnn1-c1ccccc1)c1ccc2c(c1)OCCO2
",2.4085,0.514169835026,2.143687410812817
"CCc1noc([C@H](C)[S@@](=O)Cc2cccc(F)c2)n1
",2.781,0.840822311319,3.5191959348199564
"CC[C@@H](CCO)C[NH2+]Cc1cnc2cc(C)nn2c1
",0.50972,0.779962591852,4.1782212452131064
"Cc1cccc(C(C)C)c1NC(=O)C(=O)N[C@H]1CCN(c2ccccc2)C1=O
",2.9786200000000003,0.793956825949,2.6948076570021406
"COc1ccc(CN2CCO[C@H](c3cc4ccccc4cn3)C2)c(OC)c1
",3.8255,0.667114399683,2.783274991861568
"Cc1c(NC(=O)c2cccc(Cl)c2)cccc1[N+](=O)[O-]
",3.80892,0.66876877812,1.71865481637046
"Cn1c(CCNC(=O)/C=C/c2c(Cl)nc3sccn23)n[nH]c1=S
",2.21239,0.5356809960360001,3.014156341021171
"Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12
",4.76572,0.385954293219,2.05824861012178
"O=C(COC(=O)c1ccc2ccccc2c1)c1ccccc1
",3.8795,0.523240066345,1.5733776841098326
"C[NH2+][C@H](c1ccccc1)[C@@H](C)S[C@H](C)CCO
",1.8135,0.783911949711,4.265594818605623
"CCNC(=O)NNC(=O)/C=C/c1ccc(-c2cccc(Cl)c2)s1
",3.432,0.572171502712,2.4039137374708752
"CCCN(CC1CC1)C(=O)[C@H](C)Nc1ccc2c(c1)CC(=O)N2
",2.6302,0.8102922658409999,2.936729141970116
"Cc1cc(C)n(-c2nc3nonc3nc2Nc2ccccc2F)n1
",2.69804,0.615784033616,2.6856829712140997
"CCOc1cc(C)ccc1NC(=O)N1CC[C@H](C)[C@H](O)C1
",2.62832,0.8970870307209999,2.8551101853225247
"C[C@@H](CN1C(=O)CC[C@@H](C(=O)[O-])[C@H]1c1cscn1)Cn1cccn1
",0.7055,0.7805776878030001,4.326553651711087
"O=C(c1ccc2c(c1)OCO2)N1CC[C@](O)(C(F)(F)F)C1
",1.5546,0.862932860784,2.953372686046489
"O=C(Nc1cc(F)ccc1SCC(F)F)c1cc[nH]n1
",3.1583,0.822447156396,2.9258001360507784
"COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)C(C)(C)C)CC1
",1.96268,0.788892743094,2.818426705286047
"C[C@@H](Sc1ccccn1)C(=O)NCCNC(=O)c1ccccc1Cl
",2.7618,0.582569210036,2.455487458619784
"COc1ccc(CC[NH2+]Cc2ccccc2F)cc1
",2.1404,0.79403178509,2.6856413910769645
"CC(C)NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC(C)C)C2)c1
",3.1222,0.878637115034,2.5449386721121736
"Cc1ccc(NC(C)(C)C(=O)NCc2cccnc2N2CC[NH+](C)CC2)cc1
",1.2316200000000002,0.7117892282070001,3.2955707384309205
"CC[NH+](CC(C)C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",1.5566,0.849441466481,4.3393466808286645
"CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc([N+](=O)[O-])c1O
",1.2978,0.284386369026,2.680938648764055
"CNS(=O)(=O)c1cccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2C)c1
",2.32302,0.83322000742,2.81535297348079
"COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
",1.41688,0.847617178429,2.7557956588753463
"CCOc1cc(NC(=O)N2CCCC[C@H]2CO)ccc1C
",2.77242,0.891550986888,2.4312812415470955
"CNc1snc(C)c1C(=O)NCc1ccc(S(=O)(=O)NC)cc1
",1.33132,0.7346643595990001,2.3669859268199875
"Cc1c(N(CCC#N)CCC(C)C)cc(C#N)cc1[N+](=O)[O-]
",3.5410800000000004,0.553341122319,2.8062495631841493
"[NH3+][C@]1(CO)CC[C@H](OCC2CC2)C1
",-0.0615,0.6652821131319999,4.467784564236051
"O=C(Nc1cc(F)cc(F)c1)Nc1cnn(-c2ncccn2)c1
",2.5845,0.7756421214589999,2.3659418708759308
"COc1ccc2c(C)c(C(=O)NCc3cc(=O)[nH]cn3)oc2c1
",1.76312,0.7703764666859999,2.4883475836247206
"Cn1ncc(C#N)c1[N-]S(=O)(=O)c1ccc2c(c1)CCC2
",2.17458,0.8712843923620001,3.386441273626433
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NNC(=O)c2ccc(Br)s2)C1
",0.5202,0.5926484239600001,4.179549707868944
"CC(=O)N1CCN(C(=O)[C@H](C)N2CC[NH+](C)CC2)CC1
",-2.1041,0.670303953881,3.7951939712059013
"CCC(=O)c1cc(F)ccc1OCC(=O)Nc1cccc(C#N)c1
",3.30758,0.811542931938,2.01397930226786
"Cc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nc3cccnc32)cc1
",4.02792,0.399531684232,2.3828183644293617
"C[C@@H]1C[NH+](C[C@H](O)C(F)(F)F)C[C@@H]1C
",0.0803,0.683584583963,5.5876967455420115
"Brc1ccc2nnnn2n1
",0.2818,0.626811165573,3.1249112764898364
"C[C@@H](C(=O)NC1CCCC1)N1CC[NH+](C2CCCCCCC2)CC1
",1.7471,0.8267320485100002,3.7972185122720132
"CCn1cc[nH+]c1C1CCN(C(=O)Nc2ccccc2C(C)C)CC1
",3.857,0.873212258258,3.131405299015213
"O=C(CCc1ccco1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
",3.4175,0.68530099811,2.3156699215212235
"COc1ccc(CN2CCOC[C@H]2C[C@H](O)c2cccs2)s1
",3.1427,0.865914597314,3.667821777183212
"Cc1ncc([C@@H](C)NCc2ccc[nH+]c2N2CCC[C@H](C(N)=O)C2)s1
",1.81812,0.828404466769,4.220183157662806
"CCNC(=O)NC(=O)[C@@H](C)[NH2+]Cc1cscc1C
",0.35412,0.738378343581,4.070346440396359
"CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3ccccc3O)[C@@H]1[C@H]2C
",3.2905,0.806967465333,4.7927402985858185
"CN(CC(C)(C)O)C(=O)Nc1ccc(Br)c2ccccc12
",3.8369,0.855305939487,2.3196460495819675
"CCc1nn(C)cc1CNc1ccc2cc([N+](=O)[O-])ccc2n1
",3.051,0.571255391043,2.5267930274117028
"CN(CCc1ccncc1)c1ncnc2ccccc12
",2.7037,0.7230213680519999,2.119751779746066
"CC[C@@H]([NH2+]CC1CCCCC1)c1ccc(O)cc1
",2.987,0.81722479837,3.5836090294556517
"Cc1ccc(C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)cc1
",4.07382,0.387841089681,1.8774204669458747
"Fc1cc(F)cc(C[NH+]2CCC(c3cc[nH]n3)CC2)c1
",1.6504,0.886499984557,4.180557439953772
"O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)NC12CC3CC(CC(C3)C1)C2
",2.3561,0.7439688205130001,3.591665317997724
"CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CO/N=C/c2ccc(OC(F)F)cc2)C1
",4.0657,0.531965350462,4.189996513369397
"C[C@H](NC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1)c1ccccc1Br
",1.483,0.792582463618,4.274969203890163
"COCc1nc(C)cc(N[C@@H]2CCOC3(CCCC3)C2)n1
",2.83512,0.91770716048,3.703063381438605
"O=C([O-])c1cnc(OCC2CC2)c(Cl)c1
",0.8873,0.7766915206749999,2.8429432501359986
"Cn1cccc1C(=O)NNC(=O)c1ccc(Cl)cc1N1CCCC1=O
",1.8801,0.824829449445,2.3695288185942243
"CS[C@H]1CC[C@H](NC(=O)c2sc3ccc(F)cc3c2C)C1
",4.36272,0.87063018551,3.25970564456813
"C[NH2+][C@H](C)[C@@H](C)c1nc(-c2ccc(Cl)cn2)no1
",1.4702,0.919889949752,4.00396424021914
"N#Cc1cn(C2CC2)c(=O)n([C@@H]2C=CCCC2)c1=O
",1.49778,0.761127441736,3.5281975877385072
"Cc1cc(C)cc(NC(=O)CCCC[C@@H]2[C@@H]3NC(=O)N[C@@H]3CS2(=O)=O)c1
",1.6493400000000005,0.520570401458,3.7491414005331483
"O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1
",4.4764,0.639503390477,3.130601863441892
"Cc1nn(C)c2c1nc(CCl)n2C
",1.35402,0.656063662299,3.0211553544044314
"CCC[C@@H](NC(=O)c1ccc(Cl)o1)C(=O)OC
",2.0045,0.825683114189,2.6558857062716204
"C[C@@H]1CN(CCC(=O)c2cc(F)cc(F)c2)CC(C)(C)O1
",3.0369,0.791156312463,2.9419458816349287
"COC(=O)c1cc(-c2ccc(OC)cc2OC)nc2onc(C(C)C)c12
",3.817,0.6228200100060001,2.4499467971559685
"C[C@@H](Cl)c1nc2cnccc2n1[C@H](C)c1ccncc1
",3.7354,0.669298063554,3.262611621764411
"CSc1cccc(Nc2c(C#N)cnc3ccc(Cl)cc23)c1
",5.22538,0.645377738084,2.248932148395548
"CC(C)[C@H]([NH3+])C(=O)NCc1cccc(C#N)c1
",0.44098,0.806175953396,3.1752790173084087
"CC[C@](C)(NC(=O)N[C@@H]1C[C@@H]1C)C(=O)[O-]
",-0.3874,0.691798565333,4.021626305177047
"CCC[C@H](NC(=O)Cc1ccc(C)c(O)c1)c1nnc2ccccn12
",2.94342,0.717465789981,2.823802844474116
"CNC(=O)[C@@H]1CCCN1C(=O)C(=O)Nc1cnc(-c2ccccc2)s1
",1.4856,0.8213283603460001,2.931600027572708
"CCCc1cc(C(=O)Nc2ccc3c4c(cccc24)CC3)n(C)n1
",3.8767,0.767504565048,2.372671599976641
"Cc1nc(C)n(-c2ccccc2NC(=O)NCC(C)(C)[NH+]2CCCCC2)n1
",1.85304,0.7557091094760001,3.509588714874459
"CCOc1cc([C@H]2CC(=O)NC3=NC(SCc4ccccc4F)=NC(=O)[C@H]32)ccc1OC
",3.6808,0.6982781264010001,3.7006058803763313
"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccc(C)cc4)c3C)CC2)cc1
",2.6444400000000003,0.589741741129,2.117634050088244
"COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1
",3.531,0.577269906682,2.2047306387170043
"Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1Cc1ccccc1
",3.1806400000000004,0.599026080282,2.3297743232306267
"NC(=O)C[C@@H]1CCC[NH+](Cc2cccc(F)c2Cl)C1
",1.1494,0.867424698319,4.401446733078303
"C[C@H](NC(=O)C[C@@H](O)c1ccccc1)c1ccc(C#N)cc1
",2.85918,0.8835999821080001,2.6509629604958675
"Cc1ccccc1NC(=O)Cc1nc(CN(C)c2ccccc2)cs1
",4.26912,0.691878090616,2.0507800823304887
"CC(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)CC1
",2.1752,0.85468064308,2.3957024412064207
"Cc1cc([N-]S(=O)(=O)c2cccc(N)c2C)ccn1
",2.6747400000000003,0.86942724183,3.3873587068381266
"CC(C)=C1Oc2cc(OC(=O)[C@H](C)Cl)cc(C)c2C1=O
",3.39672,0.355787975172,3.383930332203393
"CCO[C@@H](C)C(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1
",2.5388,0.833756134508,2.8403338062369703
"CCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CCSCC1
",2.8207,0.908564999631,2.7050609585214165
"Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]n2)cc1C
",3.38024,0.689799807287,2.3228190882177806
"O=C(c1cc(-c2ccccc2)ns1)N1CCO[C@@H](c2ccccc2F)C1
",4.1629,0.669987070942,2.888090455119862
"CN(Cc1cnccn1)Cc1ccc(-c2c(F)cccc2F)o1
",3.6468,0.701620429881,2.4451145981486584
"Cc1nc(C)c(CCC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)c(=O)[nH]1
",0.68884,0.831815862308,3.4826238943908656
"C[C@@H](CO)[C@@H](C)NC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
",4.0255,0.592109064905,2.9488310604476418
"CC1CCC(NC(=O)CN2C(=S)NC(C)(C)C[C@H]2C)CC1
",2.4286,0.78579073184,3.2183977034972777
"COc1ccc(CNC(=O)CSCC(F)(F)F)cc1F
",2.7460000000000004,0.8167696629889999,2.2071465646222066
"c1coc([C@@H](C[NH2+]C[C@@H]2CNc3ccnn3C2)N2CCCC2)c1
",0.9183,0.844195687118,4.566052814625809
"CCC[C@H]([NH2+]C1C[C@@H](C)O[C@H](C)C1)c1ccccn1
",2.4422,0.88566871546,4.427078162286311
"C[C@H]1C[C@@H](NC(=O)N(C)CC2CC2)C(=O)N1c1ccccc1
",2.2318,0.929293990911,3.120217351741851
"O=c1oc(-c2cccs2)nn1Cc1cccc(F)c1
",2.7522,0.734722005835,2.1843980344336082
"Cc1cc(F)c([C@@]2(C)C[C@@H]2[NH3+])cc1F
",1.54512,0.7152630738269999,3.9812869383809013
"CC(C)CC[NH+]1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
",0.4043,0.857309048195,3.4968009035375296
"COC(=O)[C@@]1(C)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
",2.6852400000000003,0.639401352625,3.4058381967557123
"CC[C@@H](NC(=O)C1=Cc2cc(OC)ccc2OC1)c1cccs1
",3.8,0.879903881855,2.885770116620465
"Cc1cccc2c(C(=O)N3CCC(C)(C)C3)cc(-c3cnc(C4CC4)nc3)nc12
",4.74972,0.622917124132,2.632414452478073
"O=C(c1cccc(-n2nc([O-])ccc2=O)c1)N(Cc1ccccc1)C1CC1
",2.1109,0.7008418174519999,2.525950137662196
"C[C@H](SCC(=O)N(C)CC1CCCCC1)[C@@H](C)O
",2.5276,0.806961691384,3.28698111934002
"O=C(NCC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1)C1CCCC1
",0.8412,0.8780070341539999,3.691508639644578
"CC[C@@H](CCO)NC(=O)Nc1cccc([C@@H](C)OC)c1
",2.6765,0.715948818314,2.977579071157125
"O=C(c1ccc(Cl)o1)N1CCSCC1
",2.122,0.745383611138,2.4856721241536768
"CCCC[C@H](CC)CNc1cn[nH]c(=O)n1
",1.7932,0.7457235003730001,3.149626930883075
"CCCOC(=O)[C@H](C)[NH+]1CC[C@H](C)[C@H](O)C1
",-0.3863,0.6709110685199999,5.05861642410697
"CCNC(=O)c1ccc(NC(=O)/C=C(/C)C(C)(C)C)c(C)c1
",3.67562,0.811016984983,2.299686487160232
"CC1=C(C)C[C@@H](C(=O)[O-])[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1
",2.7564,0.855722911697,3.4127504547557037
"Cc1cc(C(=O)N2CCC[C@@H](c3nc(N4CCOCC4)ncc3-c3ccncc3)C2)on1
",2.69142,0.61562705448,3.1585847805820717
"COCCOc1ccc(Cl)cc1S(=O)(=O)NC1CCCCC1
",2.9762,0.762435116172,2.0493025135143004
"C/C(=N\Nc1nnn[n-]1)c1c[nH]c2ccccc12
",1.1462,0.535472672775,3.6307890108975753
"CCN(CC)c1ccc([C@H]2c3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1
",3.07618,0.740282248434,3.937866345773117
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1nc([O-])c2ccccc2n1
",2.5742,0.69980561714,3.341400661129009
"C[C@@H](CCCO)NC(=O)N(CC1CC1)C1CCCCC1
",2.9017,0.747870003057,2.8209422179591477
"O=C1[C@@H](Br)CCC2=C[C@H]3CC[C@H]1[C@@H]23
",2.6952,0.468351660819,4.698170774723563
"C[C@H](NC(=O)C[NH+]1CCc2sccc2[C@H]1C)c1ccccc1
",2.1275,0.8935878461210001,4.142773455069428
"O=C(C[S@@](=O)c1cccc(F)c1)NCc1ccccc1F
",2.3888,0.922035478573,2.661800928639664
"O=C(CC[C@@H]1CCCO1)N[C@@H](c1ccccc1F)C1CCCC1
",4.1324,0.8231662690260001,2.9872302818049623
"O=C(NCCc1cccs1)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1
",4.7863,0.581061538758,2.4239053942194726
"Cc1ccc(S(=O)(=O)CCCn2c3c(sc2=O)C[C@H](C)CC3)cc1
",3.20702,0.805123036014,2.991346437481134
"COc1cccc(OCc2nc(C#N)c(NC[C@@H]3CCCO3)o2)c1
",2.72478,0.830890892492,2.9455673034808054
"c1ccc(CNc2nc3ncccc3nc2-c2ccccc2)cc1
",4.3039,0.584867673481,2.0198097270669417
"C[C@@H]1CCC[C@@H](C(=O)Nc2cccc(N3CCCNC3=O)c2)C1
",3.3711,0.880885793354,2.9292328389493107
"CON(C)S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccccc2C)c1
",2.66792,0.798708655346,2.4880269315303902
"C[C@@H](NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)[C@H](C)c1ccccc1
",2.1715,0.717204686575,2.8765945637125534
"Cc1cc(C)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2[NH3+])c1
",2.6383400000000004,0.8639621345020001,3.5583222783240203
"CC1=CC[C@@H]2C(=O)N(CCC3=c4ccccc4=[NH+]C3)C(=O)[C@H]2C1
",-0.7175,0.618187936648,4.30687269908917
"CC(C)N(CC(=O)[O-])C(=O)C[C@@H]1CCCCO1
",-0.0675,0.696909257161,3.336306776505735
"COC(=O)CC1CC[NH+](Cc2cn(-c3ccccc3)nc2C)CC1
",1.53872,0.8551079078030001,3.4092428374348334
"CN(CCC#N)C(=O)CC[NH+]1CCC[C@@H](c2cn[nH]c2)C1
",-0.06582,0.793159896747,4.8186107423517015
"Nc1ccc2cc3c(nc2n1)CCN(CCCc1ccccc1)C3
",3.2029,0.790376738675,2.3543521972727923
"C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",1.5956,0.8593379354690001,1.8915694079657364
"C[C@@H](NC(=O)c1cccc2ccccc12)c1noc(Cc2ccccc2)n1
",4.3046,0.554113008346,2.5323143297388797
"CC[NH+]1CCN(C(=O)c2ccc(OC)c(O)c2)C[C@@H]1C
",0.1499,0.849440284103,4.002884245982298
"Cc1noc(C)c1CSC1=Nc2ccccc2CS1
",4.4591400000000005,0.782828442077,2.6830534190489916
"CN(C)S(=O)(=O)c1ccsc1C(=O)NCC[C@@H](O)c1ccccc1
",1.8519,0.785979298332,2.6717610497345525
"Cc1cn2c([nH+]1)CC[C@H]([NH2+][C@H](c1ccccc1)C1CCCC1)C2
",2.42032,0.900145836933,4.8486063066580725
"CC(C)[NH+](C)Cc1ccccc1C/[NH+]=C(/N)N[C@@H]1CCOc2ccccc21
",0.1184,0.444025726832,4.46224729954177
"O=C(CCCN1C(=O)CNC1=O)NCC1(c2ccccc2)CCC1
",1.5565,0.7520625354539999,2.3995644781981635
"CCn1c(S[C@H](C)C(=O)NC(N)=O)nc2ccsc2c1=O
",1.1534,0.655467464934,2.8705458816349285
"C[C@H]1CC[C@@H](C(C)(C)C[C@@H]2CSc3ccccc32)C(=O)C1
",5.2975,0.7272706395630001,3.9047694493634553
"COCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N(C)Cc2cc(C)on2)[C@H]3C1=O
",0.36982,0.695913994148,5.138384524976449
"O=C(Cc1cc(-c2ccc(F)cc2F)on1)Nc1ccccc1
",3.801,0.772444998249,1.9784530596871208
"O=C(NCc1ccccc1)[C@@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1
",3.6764,0.7221433580230001,2.426923034488416
"COc1ccccc1N1CCN(C2=NC(=O)C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)N2)CC1
",2.7192,0.704170319322,3.0764509902654518
"C[C@@H]([NH2+]CCCNC(=O)c1cccc(F)c1)c1cnn(C)c1
",1.0037,0.7603736519959999,3.4750534752525173
"CCC[NH+]1CCC(N[C@@H]2CC[NH+]3CCC[C@@H]3C2)CC1
",-0.757,0.639771447083,6.282710579868728
"CCOc1ccc(-n2c(C)c(C(=O)OC)c3cc(OC)ccc32)cc1
",4.13282,0.630793664683,1.9882769504623568
"CCCCNC(=O)[C@H]1CCC[NH+](Cc2ccc(-c3cccnc3)o2)C1
",2.0528,0.760810707094,4.010162436072993
"NS(=O)(=O)c1ccc(NC(=O)C2=NN=C3c4ccccc4OC[C@H]23)cc1
",1.14,0.851394686015,3.104021125871585
"COc1ccc(Br)c(C(=O)NCC2([NH+](C)C)CCOCC2)c1
",0.8812,0.819579035898,3.3115690066192918
"COc1ccc2c(c1)=C(CCN1C=C[C@@H]3C(=CNc4nc(-c5ccncc5)nn43)C1=O)C[NH+]=2
",-0.4901,0.577521301262,4.677828335191387
"N/C(=N\c1c(Cl)cc(Cl)cc1Cl)S[C@@H]1C=CS(=O)(=O)C1
",3.6369,0.619517205851,3.9049342509261797
"Cc1ccc2ncc(C[NH+]3CCC(Nc4ccccc4)CC3)n2c1
",2.30212,0.77432207148,3.440889142018188
"Cc1ccc(CN2CCN(C(=O)C3CCC(O)CC3)[C@@H](C)C2=O)cc1
",2.10542,0.917089753941,2.7221765048981994
"COc1c(O)cccc1/C=N/NC(=O)C(=O)Nc1nc2ccccc2s1
",2.0993,0.371267059335,2.351497264931435
"Cc1cccn2cc(CCNC(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)[nH+]c12
",-0.03088,0.728565107613,5.0136479802081935
"O=C(CN1CCN(C[C@@H](O)c2cccs2)CC1)N1CCCCCC1
",1.8017,0.8849562735200002,2.6245106001841023
"COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
",3.9604,0.643229518057,1.7153610353907087
"Cc1nc(-c2ccccc2F)sc1[C@H](C)NCc1cccc(N(C)C)[nH+]1
",3.98852,0.6874548502760001,3.7935216014789095
"C[C@H]1CN(c2ccc(NC(=O)NOC3CCCC3)cc2F)C[C@H](C)O1
",3.435,0.799024842981,3.260124002733229
"C[C@H]([NH2+]CC1CCS(=O)(=O)CC1)c1cccc(Cl)c1Cl
",2.4426,0.917210245591,3.8324804047723346
"O=[N+]([O-])c1c(NC[C@@H]2CCN(c3ccccc3)C2)ccc2ncccc12
",4.0814,0.534897504254,2.6675594834599408
"C[C@@H](Sc1ccccc1)C(=O)N/N=C/c1cccc(C(F)(F)F)c1
",4.3363,0.473505864659,2.560966644140146
"CC(C)=CC[NH+]1CCC(Nc2ccc(C)[nH+]c2C)CC1
",1.54294,0.809962972808,4.797248762424405
"Cc1cc([N-]S(=O)(=O)c2c[nH+]ccc2N)ccn1
",1.18042,0.90990640705,4.651311733684223
"CCc1ccc(NC(=O)C(=O)NCc2ccnc(OC3CCC3)c2)cc1
",2.8302,0.777389764093,2.152767535201706
"CC1(C)C[NH+](CC(=O)Nc2ccccc2C(=O)NC2CC2)CC[S@@]1=O
",-0.0569,0.70551401608,4.239617120637981
"O=C1C[C@H](C(=O)Nc2cccc(Cl)c2)n2ncnc2N1
",1.4535,0.8851230648280001,3.151740323800676
"COc1cccc(OS(=O)(=O)CCOC(C)C)c1
",1.8288,0.714620810112,2.238046195222685
"Cc1cc(NC(=O)CC2CN(C(=O)OC(C)(C)C)C2)no1
",2.17852,0.926388237205,2.3194763127398623
"Cn1cccc1C(=O)NNC(=O)c1ccc(OCC(F)F)nc1
",1.1388,0.818142652095,2.52875611912768
"COc1cc2c(cc1OC)CN(C(=O)c1cc(C)n(CC(F)(F)F)c1C)CC2
",3.88294,0.762278094147,2.4118731317071984
"CCC[C@@H]1CN(C(=O)Nc2nnc(CC(C)C)s2)CCO1
",2.7694,0.902376668535,2.968885152889989
"O=C(Nc1ccc(F)cc1)[C@H]1CNCCN1C(=O)Cc1c[nH]c2ccccc12
",2.2886,0.651157336256,2.6484969403683465
"Cc1noc(C)c1CC(=O)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
",3.08964,0.725430365923,2.8956819343982763
"CNC(=O)c1ccc(/C=C/C(=O)N2CCOC[C@H]2CC(C)C)cc1
",2.3329,0.844191709218,2.8177446005121323
"CC1(C)CCC[C@H]1Nc1cc2c(cc1Br)OCCO2
",4.2109,0.847911087063,3.1047981682900296
"CC(C)Oc1ccc([C@@H](C)[NH2+]C[C@H](C)[S@](C)=O)cc1
",1.8652,0.835722997801,4.30289490436776
"C[C@H]1CCCN(C(=O)C2CC[NH+](Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)C1
",2.32189,0.724785674917,4.019700292239993
"Cc1cccc(N2CCN(C(=O)NCc3cccnc3OC3CCCC3)CC2)c1
",3.74322,0.8150329710459999,2.2533172292135326
"Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
",4.41964,0.37611520237,2.3132655328283427
"CC[C@](O)(c1ccc(O)cc1)[C@H](F)C(=O)[O-]
",0.0778,0.783563460102,3.6860086741909415
"C[C@H](Cc1ccsc1)Nc1nc(-c2cccnc2)nc2c1cnn2C
",3.5299,0.582347027038,3.0234938223752414
"COc1ccc(C(=O)NC(=O)CN2C[C@H](C)S[C@H](C)C2)cc1
",1.7774,0.922163383062,2.917664010001623
"CCSc1ccccc1C(=O)NCC1CCN(C(=O)c2ccccc2F)CC1
",4.2199,0.709415083579,2.0988983138934323
"O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cc2ccccc2oc1=O
",4.5124,0.417578254446,2.24067759591952
"O=C(NC1CC1)c1cc(N2CCCN(C(=O)c3ccsc3)CC2)nc2ccccc12
",3.5410000000000004,0.684665425832,2.2985467117832847
"Cc1[nH+]c(N2CCN(c3ccccc3)CC2)nc(OCC(=O)[O-])c1C
",-0.03216,0.781002333643,3.4143797302178123
"OCCCc1cn(-c2ccccc2)c2ccccc12
",3.5554,0.7352613481710001,1.8993926248431985
"CO[C@@H]1CCC[C@@H]1OC(=O)C1CCN(C(=O)N2CCCC2)CC1
",2.0249,0.7490308707250001,3.1041202515367234
"COc1ccccc1C(=O)NC(=S)Nc1ccccc1F
",2.9611,0.847933447877,1.7081747807972292
"COc1ccc2cc(CS[C@@H](C)CCO)c(N)nc2c1
",2.8297,0.8507119078479999,2.8885238113657414
"CCCCCC(=O)Oc1cccc([N+](=O)[O-])c1
",3.0805,0.24743043396,1.8349019337227173
"CCc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)cc1
",2.9678,0.568196044713,3.8987230636858983
"CCc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
",4.5635,0.396204959548,2.5679841646545296
"CC(C)[NH2+]C[C@](C)(O)c1ccccc1
",0.8659,0.744193566345,3.615159365113522
"CC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O
",3.9967,0.5423899983739999,2.898683378411725
"C[C@@H]1CC[NH+](Cc2ccc(N(C)CCC#N)cc2)[C@H](C)C1
",2.23978,0.902093021379,4.505577532805436
"CC(C)[C@@H](C(=O)N1CCCN(C(N)=O)CC1)N1C[C@H](C)O[C@H](C)C1
",0.7332,0.835523145649,3.4581239162429367
"Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
",3.84382,0.7546286597319999,2.248669738530665
"Cc1ccc2nc(NC(=O)Cn3cnc(C(C)C)cc3=O)sc2c1
",2.92352,0.783807709719,2.354470691475667
"O=C(c1ccco1)N1CCO[C@H](Cn2ccnc2)C1
",1.0173,0.838763524807,2.9223830583999195
"C[C@H](NC(=O)N[C@@H]1C[C@@H]1C)C(=O)N1CCCC[C@@H]1C
",1.4835,0.821409302385,3.357496098849502
"Cc1cc(N(C)c2cccc(C#N)c2)[nH+]cc1N
",2.0309,0.875675436761,3.5445249644534536
"CCCCc1nnc(NC(=O)Cn2ccc3c(OC)cccc32)s1
",3.4827,0.6965729453380001,2.258097686933162
"CNc1ccc(Cl)c(C(=O)N(CC(C)C)C2CCCC2)n1
",3.8175,0.8713870959469999,2.415961922819438
"CN(C)C(=O)CC(C)(C)CC(=O)[O-]
",-0.3691,0.6235612074920001,3.2656272500088264
"C[NH2+][C@H](Cc1ccc2c(c1)CCC2)c1ncc(Cl)cc1Cl
",3.3541,0.901728446028,3.5693397682746033
"CC[C@H](Nc1[nH]c2ccc(N)cc2[nH+]1)c1ccccc1
",3.1274,0.6272452273319999,3.6746605108731303
"O=C(NCCc1csc(-c2ccccc2)n1)[C@@H]1CC1(Cl)Cl
",3.6626,0.820976881012,2.7477339142980743
"Cc1ccc(-n2c3c(cc(C(=O)NCCO)c2=O)C(=O)CCC3)cc1
",1.38702,0.889520865368,2.3028358515612593
"Cc1cnc([C@@H](C)NC(=O)N[C@H]2CCCC[C@@H]2O)s1
",2.11522,0.798241194409,3.44998222614698
"CCn1c([C@@H]2CCCN(c3ccc(Cl)cn3)C2)nn(C)c1=O
",2.0341,0.8718978566969999,2.957341316443584
"COc1ccc(/N=C/c2cc(Br)ccc2O)cc1
",3.9139,0.844448245008,2.082290539114087
"COc1ccc2oc(C(=O)NC[C@H](C(C)C)N3CCOCC3)c(C)c2c1
",2.83642,0.852166525625,2.7992160166527764
"CO[C@@H](C(=O)N[C@@H](C)c1ccc(Cl)s1)c1ccccc1
",3.9664,0.876076583036,2.8422556645637176
"Cn1cnnc1SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
",2.8007,0.807762890647,2.235756900692433
"NC(=O)C1CCC(C[NH2+][C@@H]2CCc3cc4c(cc32)OCCO4)CC1
",1.3002,0.8827200531180001,3.7696765342500367
"Cc1ccc2c(c1)CCN2C(=O)N[C@H](CS(C)(=O)=O)c1ccccc1
",2.85302,0.907149114248,2.7084292521509457
"Cc1ccc([C@H](C)NC(=O)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)o1
",2.93222,0.7130567651690001,2.7107053235898353
"CCn1nc(C)c(Br)c1C[NH2+]CC1(CC(C)C)CCCC1
",3.64382,0.7734492079880001,3.636070676135088
"O=C(Nc1ccc(Cl)cc1Cl)c1c[nH]c2nccc(Cl)c12
",4.7754,0.674269463224,2.27417504155342
"Cn1cc[nH+]c1N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1
",1.06498,0.912830514178,3.105729283463344
"Cc1ccc(CCC(=O)N2C[C@H](CO)[C@H](CN3C[C@H](C)O[C@H](C)C3)C2)cc1
",2.10372,0.8319120379780001,3.484999409137286
"CC[C@H]1S/C(=N\N=C\c2ccco2)N(Cc2ccccc2C)C1=O
",3.83212,0.594134153633,3.0973144702271025
"O=c1cccc(-c2ccccc2)n1Cc1ccc(Cl)cc1
",4.217,0.680779376698,1.745619912992069
"CO[C@H](C)c1noc(C[NH+]2CCCN(Cc3cn(C)nc3C)CC2)n1
",0.10972,0.819248280248,4.594961489190432
"C[C@H](c1ccc(Cl)cc1)N(C)C(=O)c1cc(Cl)c[nH]1
",4.1547,0.8720923459209999,2.684556156455711
"O=C1OC(c2ccccc2)=N/C1=C/c1ccc2ccccc2c1
",4.1843,0.505009989627,1.9982524426570905
"O=C(Nc1ccc([N+](=O)[O-])cc1)O[C@H]1C=C2C=CCC[C@H]2CC1
",4.1983,0.642959590061,3.421486685103156
"C[C@@H]1CC[NH+]1CC1(CC(=O)[O-])CCCCC1
",-0.246,0.741416516223,5.146550212652481
"CC(=O)Nc1cc(NC(=O)C(=O)NC(C)C)ccc1Cl
",1.7615,0.7484782563619999,1.9077189884248185
"CC[C@@]1(c2nc([C@@H]3C[NH+](C)CCN3C)no2)CCC[NH2+]C1
",-1.4242,0.759808347507,5.879526685347809
"COc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(NC(C)=O)nn1
",3.1932,0.713057566016,2.2946648391769
"O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)[C@H](Cl)c1ccccc1)c1ccccc1
",4.2287,0.673472945416,3.2069963504908205
"CCN(CC)C(=O)CCCNC(=O)c1cn2cccnc2n1
",1.1077,0.787202308742,2.45707174428353
"Cc1c(I)cnn1C
",1.33312,0.611962766659,2.7735149237215118
"CCN[C@]1(C#N)CC[C@@H](Oc2cc(C(C)C)ccc2C)C1
",3.9216,0.862110916153,3.450478089831808
"C[NH+]1CCC(CNC(=O)c2ccccc2Cl)CC1
",0.9945,0.853590583033,3.194264294770196
"COC(=O)c1ccoc1CSc1ncn[nH]1
",1.4766,0.648822954517,2.6936284084586983
"C[NH+]1C[C@H]2CC[C@@H]1CN(Cc1cc(C(C)(C)C)[nH]n1)C2
",0.8161,0.852938364853,5.594439828380457
"COc1cccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)c1
",3.8241,0.636313727067,2.5902606206756023
"C[C@@H]1C[NH+](C[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)C[C@H]1C
",0.4417,0.726690986414,6.050245559659207
"COc1cc(C(=O)NNC(=O)c2cc(-c3ccccc3)[nH]n2)cc(OC)c1C
",2.47712,0.589450986387,2.249832082150492
"CC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
",3.0833,0.349525418341,1.8016058787430644
"CCN(CC)C(=O)c1ccc(C(=O)NC[C@H]2C[C@@]23CCc2ccccc23)cc1
",3.8025,0.808208912051,3.5103319682707834
"Cc1ccc2ncccc2c1CNC(=O)CN1CCN(c2ncccn2)CC1
",1.77162,0.736965162676,2.284863642223637
"Cc1ccc(CCC(=O)N[C@H](C)c2nnc3ccccn23)o1
",2.44072,0.7847495675480001,2.7941648896445788
"O=C(N[C@H]1CCCC[C@H]1Cc1ccco1)c1cccs1
",3.8724,0.8981036121930001,3.003792421874204
"CCO/C=C(/C#N)C(=O)N[C@@H]1C[C@H](OCC)C12CCCC2
",2.28438,0.463852959184,4.3898209710285565
"C[C@H](CNC(=O)Nc1ccc(OCC(N)=O)cc1)N1CCc2ccccc21
",2.1234,0.700018428794,2.6054236381519864
"C=CCC[C@@H](C)OC(=O)c1ccc(-c2nc(C)no2)cc1
",3.55652,0.585412292394,2.763997278052964
"C[C@H]1CN(S(=O)(=O)CCNc2ccc(C#N)cc2[N+](=O)[O-])C[C@H](C)O1
",1.31738,0.599176539423,3.2883408467839583
"COc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=N[C@H]23)cc(OC)c1OC
",0.0105,0.640474485159,4.773489178683661
"CCOC(=O)c1sc(NC(=O)CCn2ncc(=O)c3ccccc32)nc1C
",2.36692,0.6530335930969999,2.3385921561700047
"CC(C)(C)[C@@H](CCO)NS(=O)(=O)CC1CCC1
",1.503,0.770355701691,3.191963359053622
"[NH3+][C@H]1CCC[C@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
",1.4349,0.6672733794,3.6833729173109706
"COc1cccc(C(=O)NCCNc2ccc(-n3cccn3)nn2)c1
",1.5128,0.640449358569,2.2398813731629432
"CC(C)[C@@H]1C[C@@](O)([C@@H]2CCc3ccc[nH+]c32)CCO1
",2.0966,0.890323298214,4.9518243161324635
"CCSC[C@H](C)N(C)C(=O)NC[C@@H](C)N1CCOCC1
",1.4901,0.781380419755,3.5073027075207603
"C[C@H]1CN(C[C@@H]2CCCC(C)(C)[C@@H]2[NH3+])CC[NH+]1C
",-0.358,0.71978302959,5.602665259311174
"CCOC(=O)N1CCN(C(=O)N[C@H](C)c2ccccc2Br)CC1
",2.9938,0.86286387463,2.4767252958162693
"Cc1cc(CN2CC[C@H](S(=O)(=O)NC3CC3)C2)ccc1-n1cncn1
",1.23182,0.847090159925,3.0600045779519065
"Cc1cccnc1CN1CCN(C(=O)Cn2ccnc2-c2ccccc2)CC1
",2.59792,0.686019000973,2.2395884077020622
"C[C@H]1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1
",0.3231,0.721821917124,4.484408121786188
"COC1CCC([NH2+]CC(=O)[O-])CC1
",-1.7427,0.60265760454,4.4424089807780565
"COc1ccc(NC(=O)Nc2ccccc2-c2nc(-c3ccoc3)n[nH]2)cc1
",4.3843,0.459524630254,2.3150127979459647
"CCn1c(S[C@H](C)C(=O)NC2CCC(C)CC2)nc2ccsc2c1=O
",3.6534,0.619204557781,2.8782899114916045
"Cc1ccn(-c2ccc(C(=O)NC(C)C)cn2)n1
",1.71392,0.900806691107,2.1809474259919157
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)[C@@H]2COc3ccccc3O2)cc1
",2.88452,0.7347640915289999,3.0317557779851962
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1
",3.12602,0.585903796525,2.217737127011322
"CCc1nc2ccccc2n1CCCOc1ccccc1Cl
",4.7212,0.5882037701030001,1.8599281648790649
"CC(C)(C)CN(Cc1ccccc1)C(=O)Nc1cnn(-c2ncccn2)c1
",3.7425,0.7265111994310001,2.4689867010987605
"COC[C@H](C)NC(=O)C(=O)Nc1ccc2nc(C)oc2c1
",1.22582,0.836151133037,2.753422288168503
"O=C(Cc1ccc(F)cc1)NC[C@@H](CCO)c1ccccc1
",2.6506,0.822820811437,2.3395934610731484
"CCc1nn(C)c2c1[nH]c(=S)n2CCCn1ccnc1
",2.28159,0.7348540862080001,3.090989479601964
"CCc1ccc(CC)c(NC(=O)c2cnn(CC(C)C)c2C2CC2)c1
",4.7936,0.753224800672,2.417742874972628
"CC(C)CCC(=O)Nc1ccccc1NS(C)(=O)=O
",2.4328,0.841971989527,1.8779267715788173
"COc1ccccc1C(=O)Oc1ccc(Cl)cc1NC1=NS(=O)(=O)c2ccccc21
",4.1288,0.463614467517,2.3688452544576477
"Cc1nn(-c2ccc(Cl)cc2)cc1/C([O-])=N/S(=O)(=O)CCCF
",1.63042,0.584653703389,3.159205707039768
"C[NH+](C)[C@H]1CCCN(C(=O)CCn2cc(Cl)cn2)CC1
",0.4522,0.895564102192,3.797194965211895
"CC[NH+](CC)c1ccc(CN[C@H]2CC[C@H]([NH+](C)C)C2)cc1
",0.398,0.678831034511,5.080625070904505
"CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
",1.6443,0.781979693996,1.591740964453452
"COc1ccc([C@H](NC(=O)CCc2ccc(F)cc2)C2CCOCC2)cc1
",4.051,0.769589153189,2.5167319913372608
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)/C=C/c1ccc(C(=O)NC3CC3)cc1)C2
",1.3064,0.6941768599320001,4.956869503347686
"O=C(N[C@@H]1CCC[C@H](C2CC2)C1)[C@@H]1CCCN1C(=O)c1ccccn1
",2.7712,0.910590731922,3.1771246857076667
"CCOc1ccccc1NC(=O)c1nnc2c(-c3ccccc3)c(C(C)C)nn2c1C
",4.87412,0.46457807525,2.4047877945114884
"C[NH2+][C@@]1(C(N)=O)CC[C@@H](Oc2ccc(F)c(F)c2)C1
",0.3134,0.8465081950419999,4.087966242958842
"O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)N1CC[C@H]2OCCC[C@@H]2C1
",3.281,0.650355377431,3.1223348830590467
"CCCc1c(-c2cccc(C)c2)[nH+]n(C)c1N
",2.34932,0.8648340051919999,3.3210950597456304
"CCC[NH+](CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N1CCNC1=O
",0.7786,0.656445844739,3.8318399258250984
"Cc1cc(F)ccc1N1C(=O)CC[C@@]1(C)C(=O)NCCCOC(C)C
",2.95092,0.762207642429,2.9835767052860462
"[O-]c1ccnc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1
",1.271,0.491019891621,5.360554586572119
"CSC[C@H]1CC[NH+](Cc2ncc(-c3cccc(Br)c3)o2)C1
",2.8719,0.8737897247159999,4.461465736046531
"COCc1cccc(NC(=O)c2cc(C)nc3c2c(=O)[nH]n3C)c1
",1.96872,0.771112470187,2.3713402666765853
"C[C@@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCO1
",3.3464,0.595122391121,3.2278438529883235
"C[C@@H]1OCC[C@H]1C(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1
",3.253,0.909365309871,2.9834330729216543
"CCn1c(C)cc([O-])c([C@@H](c2ccc(SC)cc2)[NH+]2CCN(c3ccccc3)CC2)c1=O
",2.4666200000000003,0.587340124627,4.064861601142853
"CC[C@@H]([NH3+])Cc1ccc(OCc2ccc(C#N)cc2)cn1
",2.09528,0.884954405902,3.1775766913515286
"CC[C@H](C)[C@H](C(=O)NC1CC(C)C1)c1ccccc1
",3.731,0.832868998689,2.807018609822748
"CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cn(C)c(=O)cc1C
",3.14322,0.900975748411,2.719438448288797
"COc1ccccc1/C=C/C(=O)c1ccco1
",3.1843,0.586930832486,1.972203473520306
"CC1CCC(Oc2cc(C[NH2+][C@H](C)c3cnn(C)c3)ccn2)CC1
",2.5972,0.883717143087,3.8382382160465
"Cn1cc(C(=O)NOCC(N)=O)c(-c2ccccc2Cl)n1
",0.8872,0.813361179275,2.449720278257102
"CCc1nn(C)cc1C[NH2+]C1(c2ccc(Cl)cc2)CCCC1
",3.1688,0.88971008344,3.4909629176263173
"O=C1CCCCC[C@@H]1Cc1cnn(-c2ccccc2)c1
",3.5642,0.7783802260959999,2.640610522112622
"CCc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N2
",3.9685,0.779315954152,2.7912470637205664
"O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C1CC1
",4.1456,0.40742934941,2.3458036047001873
"CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1c(C)nn(C(C)C)c1C
",5.25234,0.550922665926,3.1955399310204315
"Cc1n[nH]c(NS(=O)(=O)c2ccc(CC#N)cc2)c1N
",1.1672,0.789086925275,2.6903199911956346
"CC(=O)N1CCC[C@H]1COCC(=O)[O-]
",-1.2362,0.600431685169,3.4174873003361927
"Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1NC(=O)c1ccncc1
",4.47692,0.656487076974,1.8604626251746852
"Cc1cc(=O)n(CC(=O)Nc2ccc(N(C)C)cc2)c(N)n1
",0.83862,0.8863667177560001,2.1600095110329107
"CN(C(=O)c1ccc(-c2ccc(F)cc2)s1)C1CCOCC1
",3.8052,0.8346390706460001,2.254888192351592
"Cc1nn(CC(C)C)c(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1
",2.69212,0.8160520012829999,2.3582621817713534
"CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@@H]2c2cc(Nc3ccccn3)[nH]n2)CC1
",3.8589,0.7244532412000001,3.216346470120029
"CC[C@@H]1CCC[C@](C[NH3+])([NH2+]C[C@]2(C)CCCO2)CC1
",1.0899,0.731601746989,5.209475598183747
"CC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1
",5.2098,0.465750168421,2.262275690751995
"CN(CC[NH+]1CCCC1)C(=O)c1ccc(Cl)c(N2CCNC2=O)c1
",0.6203,0.8319358233130001,3.651403392225312
"COc1cc(Cl)ccc1-c1cc(C)cc(O)c1
",4.02962,0.8382816230419999,1.8863065163741075
"CCc1nn(C)cc1CNCc1ccc(C#N)cc1F
",2.28308,0.909890625769,2.528954531655174
"Cc1ccc([C@@H](C)NC(=O)N2CCOC[C@@H]2C)cc1F
",2.62542,0.901650611503,2.9237754347934874
"CCCCCC(C)(C)CNC(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2
",1.8234,0.683818268738,5.274263324844451
"Cc1cc(NC(=O)COc2ncnc3sccc23)no1
",2.00522,0.7940668216689999,2.4573510739060267
"Cc1ccc(N(C)[C@H](C[NH3+])c2cccc(C3CC3)c2)cc1
",3.2918199999999995,0.880114000887,3.0963096639721286
"CNC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCO4
",1.7577200000000002,0.7429336691609999,2.602064947799009
"CN1CCN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1
",1.6602,0.766779055818,2.151395741052955
"CCc1nn(C)cc1NC(=O)NC[C@](C)(O)CCC(C)C
",2.2912,0.7233150585179999,3.267309328714166
"CCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ccc1[N+](=O)[O-]
",3.2524,0.548796725074,2.410867500299561
"COc1c(C)c[nH+]c(CN2CCC[C@@H]2C[NH+]2CCCCC2)c1C
",1.15934,0.894025567189,4.971271515221863
"C[C@H]1CN(C(=O)c2cccc3c2O[C@H](C)C(=O)N3)C[C@H]1[NH+](C)C
",0.011,0.830531415557,4.411548112614749
"CC(C)NC(=O)NNC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
",1.8412,0.6290091724360001,2.547887174228869
"CCOc1ccc(NCc2ccccc2Cl)cn1
",3.7458,0.8653926547,1.8734370236250515
"COc1cccc(C[NH+]2CCC(c3n[nH]cc3C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1OC
",1.6388,0.715573998546,4.44599303168656
"CS(=O)(=O)N1CCC(C[NH2+][C@H]2C[C@H]3CC[C@@H]2C3)CC1
",0.41,0.831625334506,5.087635797026357
"COc1cc(/C=N\NC(=O)c2ccccc2N)cc([N+](=O)[O-])c1O
",1.6551,0.33217155612300003,2.2447859508431645
"CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2
",3.2558,0.539644539682,3.9515954663251067
"CCOC(=O)[C@]1(C)[NH2+][C@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
",0.3867,0.643560798992,4.287249522723348
"CC[C@](C)(NC(=O)CCc1ccc(F)cc1)c1ccccc1
",4.1999,0.817084543166,2.4476353611085973
"Clc1ccc([C@H](CNCc2csc(C3CC3)n2)n2cccn2)cc1
",4.2496,0.658448356634,3.0391771935906964
"CCCCCN(C)S(N)(=O)=O
",0.3119,0.633174455265,2.4449898967367893
"CCN(C(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32)[C@@H](C)CS(=O)(=O)CC
",3.406,0.8083118860490001,3.8557548620716076
"CC[NH2+][C@H]1CC(C)(C)Cc2nc([C@@]3(C)CCCO3)sc21
",2.7655,0.925780084679,4.99241747775053
"Cc1cc(F)ccc1CCNC(=O)C(=O)Nc1ccccc1
",2.43152,0.851953925786,1.7861697591718697
"O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccc2nsnc12
",3.9069,0.5458963239,4.9105221868632105
"C=CCc1cc(C=O)ccc1OCCc1ccccc1
",3.8491,0.544043552115,2.026458766213718
"COc1ccccc1C(=O)NNC(=O)CCCc1cc(F)ccc1F
",2.7573,0.784742515724,1.9610791482645544
"Cc1cc(C)c2c(OCC(=O)N[C@@H]3C[C@H]3C)nn(C)c2n1
",1.48854,0.934159292234,3.2153928881006903
"CCOc1ccc(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1OC
",-0.246,0.8086207377079999,3.350372285307816
"O=C(NC1CCCC1)c1ccc(C(F)(F)F)cc1
",3.3778,0.847494024069,1.6865926567611458
"CCn1cc(C[NH+](CCCO)[C@@H]2CCCc3ccccc32)cn1
",1.7479,0.82363997171,4.189262428762482
"CCOC(=O)C(=O)N1CCN(c2ncnc3c2oc2nc(C)cc(C)c23)CC1
",1.59954,0.4900144228010001,2.7654172817610068
"CC[C@@H]1CCCCN1C(=O)Cn1c(SCc2cccc(Cl)c2)nc2ccncc21
",5.1681,0.488619935118,2.8621685418911333
"CNC(=O)c1cccc(N[C@H](C)C(=O)Nc2ccccc2)c1
",2.4853,0.793076544278,2.1280594305875042
"Cc1ccc([C@@H](CN2CCOCC2)NC(=O)COc2ccc(F)cc2)cc1
",2.70262,0.808357173432,2.421749151100576
"COc1ccccc1CN1C[C@@H](C(=O)/N=C2\N=N[C@H](C(C)(C)C)S2)CC1=O
",3.4975,0.772470286759,3.943882160680632
"CCOc1ccccc1[N-]S(=O)(=O)c1cc(-c2ccno2)sc1C
",4.50432,0.615381754874,3.4474169668859465
"CCC[NH2+][C@H]1CCC[C@H]1CC[NH+]1CCC(OC)CC1
",0.2123,0.697578068528,5.706702708800694
"Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1
",3.35092,0.533810259855,2.6188020686394022
"CC(C)(C)NC(=O)N1CCO[C@@H](C(N)=S)C1
",0.4814,0.672950673848,3.213385612201757
"COC(=O)[C@H](C)C[NH2+][C@@H](C)C(C)C
",0.4034,0.648472887292,4.432464983816471
"CC(=O)c1cc(Cl)ccc1OCc1nc(-c2ccco2)no1
",3.7646,0.646692845854,2.227683796747197
"CC(=O)C1=C(Sc2ccc(C)cc2)CS(=O)(=O)/C1=C/N(C)C
",2.76162,0.840770664743,3.1807246609677216
"CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCOCC3)cc2)cc1
",2.6846,0.6908687659,2.9100727832215725
"Cc1c(C(=O)N(C)[C@H](C)c2cccnc2)nnn1-c1cccc2ncccc12
",3.35212,0.538721299252,2.9048050386589437
"C[NH+](C)CC(=O)Nc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1
",2.3287,0.760729991252,2.655880356437571
"C[C@@H](CC(=O)Nc1cccc(F)c1)[NH2+][C@@H](C)c1ccccc1
",2.8674,0.840060911984,3.3511093624809787
"COc1cc(F)cc(CNC(=O)[C@H]2CC(=O)N(C)C2)c1
",0.9288,0.905537631322,2.564985859317789
"COCCN(C)C(=O)c1cccnc1OCC(F)F
",1.4439,0.762397035336,2.431912848849961
"Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1Cl
",2.88204,0.580923187642,3.2326269313747615
"CSc1nc(C)c(CCC(=O)NCc2ccc(N3CCCCC3)[nH+]c2)c(C)n1
",2.8687400000000003,0.567142480548,3.239644852354972
"Cc1ncnc(NCC[NH+]2CC[C@@H](c3ccccc3)C2)c1C
",1.57774,0.888251962386,4.15634220987552
"CSC[C@@H](C)N(C)c1cc(-c2nc(C(C)C)no2)cc[nH+]1
",2.8618,0.8149561427230001,4.3234519963913165
"CC(C)(Oc1ccc(F)cc1)C(=O)NNc1cc(C#N)cc(Cl)n1
",3.04648,0.632977125046,2.611522314479529
"O=C(N[C@@H](c1ccccc1)C1CC1)c1ccncc1
",2.9627,0.8998955279359999,2.2882806857725466
"CCN[C@@]1(C#N)CC[C@H](N2CC[C@H]([NH+](C)C)C2)C1
",-0.37042,0.742599145484,5.022250183215247
"O=C(CCSc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
",5.6851,0.338585659089,2.464891539369489
"C[C@H](NC(=O)N(CC(=O)[O-])C(C)(C)C)c1ccccc1
",1.3076,0.911641794755,3.0218978213180545
"Cc1nc2c(c(=O)n1Cc1ccc3c(c1)OCO3)c1nc3ccccc3nc1n2-c1cccc(F)c1
",4.50812,0.355283448212,2.6176665600127524
"COC(=O)C[C@@H]1CN(Cc2cc(O)ccc2Br)CCO1
",1.9186,0.8510946022470001,2.7850510091679386
"C[C@H]1SCCC[C@H]1[NH2+]Cc1ccc(N(C)C)cc1
",2.1001,0.902979765613,4.243978792255339
"CCC[NH2+][C@@H](c1ccsc1)[C@]1(N(C)C)CCC[C@H](C)C1
",3.2731,0.8393477311800001,4.769889244922462
"Cc1nnc(CSc2ncnc3ccccc23)o1
",2.6135200000000003,0.529642074394,2.2941753679367634
"O=C(Cc1noc2ccccc12)N1CCCc2ccccc21
",3.3497,0.713852065906,2.1447908128080595
"O=C(NCc1ccccc1COCC1CC1)c1[nH]nc2c1CS(=O)(=O)C2
",1.6947,0.773057474792,2.8912671194012898
"CN(Cc1nccs1)C(=O)c1ccc(N2CCCC2=O)cc1
",2.5421,0.869469474761,2.2269497308131285
"COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(C)C)[NH2+][C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC
",1.8259,0.573763794342,4.750100647924841
"C[NH+]1CC[C@H](CNC(=O)c2cccc(C(F)(F)F)c2N)C1
",0.552,0.728243462555,4.187992888100689
"Cc1cc(C(=O)NNc2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1
",4.80994,0.599240178631,2.288710796616204
"C[C@@H]1COc2ccccc2N1C(=O)c1cc(F)c(F)c(F)c1
",3.5316,0.736751553887,2.7353426954453344
"Cc1cccc(C)c1NC(=O)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2
",2.55284,0.7594726960279999,3.9235123249837316
"CCn1cc(NC(=O)C(=O)N[C@H](CO)c2ccc(Cl)cc2)ccc1=O
",1.3099,0.704948654262,2.7327482870291124
"CCOCc1ccccc1NC(=O)[C@H](C)CC1CCCC1
",4.378,0.7744791951890001,2.5587643836592218
"C[C@@H](C#N)CNC(=O)C(=O)Nc1cccc(Cl)c1SCC(F)F
",2.91158,0.597487688863,3.282752273173589
"CC(=O)Nc1cc(NC(=O)CNC(=O)c2ccsc2)c(F)cc1F
",2.3532,0.77181050625,2.204229307486523
"CNC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1
",4.2612,0.768605384893,2.8413255914618336
"O=[N+]([O-])c1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
",5.4413,0.296538874635,2.228056731068792
"COc1cc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)cc(OC)c1OC
",4.68092,0.464059937795,2.589240017966521
"O=C(Nn1cnc2sc3c(c2c1=O)CCCC3)c1cccnc1
",2.1157,0.785392249697,2.4775693940989765
"Cc1cnn(CCCNC(=O)NC[C@@H]2CCC[C@H]2O)c1
",1.04182,0.6906094700100001,3.1473946177158285
"COc1ccc(-c2nnc(NC(=O)Cc3ccc(C(C)C)cc3)o2)cc1
",4.0498,0.698396404233,1.9965436266777967
"Cc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(F)cc2)cc1
",3.45422,0.758725750721,1.9057166960507583
"CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1
",0.0881,0.7240781885690001,3.573570771679549
"CN1C[C@@H](NC(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)CCC1=O
",2.4713,0.875814711477,3.617650317066193
"O=C(NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccccc1
",4.3029,0.5842907647,1.9215614647966015
"CCn1cnc(S(=O)(=O)NC2(C(N)=S)CCCC2)c1
",0.7802,0.797489105168,3.0292811920452274
"Cc1cccc2[nH+]c(CNC(=O)N3CCC([C@H](O)c4ccc(F)cc4)CC3)cn12
",2.85612,0.705467256124,3.730198205600917
"CN(C)c1cc(C(=O)[O-])c(F)cc1F
",0.3943,0.7084514056829999,2.9126767395382918
"COc1cccc([C@]2(C(C)(C)C)CCC[NH2+]2)c1
",2.2938,0.835969349045,3.92670844163062
"COCC(COC)OC(=O)c1cc(F)cc(Br)c1
",2.4064,0.755153525434,2.3476201355680537
"COC[C@](C)(NC(=O)CC1(O)CCCC1)c1ccccc1
",2.3596,0.8463909861679999,3.0654843706214105
"C/C=C/C=C/C(=O)NNC(=O)[C@@H](C)Oc1ccccc1F
",1.8727,0.497591631132,2.84834960912341
"Cc1cccn2cc(Cn3ccc(-c4cccc(-c5cncnc5)c4)n3)nc12
",4.01152,0.464947070343,2.607156756896213
"CC(=O)c1ccc(N2CCN(Cc3coc(-c4ccccc4)n3)CC2)c(F)c1
",4.0055,0.605029674574,2.161636604491724
"Cc1noc(C)c1CN1CCC[C@H]([NH+]2CCCCC2)C1
",1.32464,0.915446027163,4.214374038724589
"O=C1NCC(=O)N(CCC2CC2)c2ccccc21
",1.5631,0.8849058211319999,2.2172443852679304
"O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCOCC1
",2.7614,0.582098524288,2.4801028384331865
"C[C@@H](CNC(=O)CN(C)S(=O)(=O)c1cccnc1)c1cccs1
",1.6835,0.827967261244,2.8365760169701164
"CCNC(=O)[C@H]1CCC[NH+](Cc2noc(Cc3ccccc3C)n2)C1
",0.8998200000000001,0.829799180855,4.116997973480791
"CCOC(=O)[C@]1(N)CCc2ccccc21
",1.3499,0.749461791753,2.8418999259870112
"Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2n1
",2.8938200000000003,0.6893384023639999,2.6535660799002514
"C=CCOCCCC(=O)N1CCN(c2ccccc2C#N)CC1
",2.18968,0.573537937455,2.2621250876591485
"CC[NH+](CCO)Cc1cccc(C(=O)N2CCCCC2)c1
",0.7098,0.824747538445,3.525424383659221
"CC(C)Oc1cccc([C@H](C)NC(=O)N2CCC[NH+](C(C)C)CC2)c1
",2.2434,0.8592623154000001,3.92665390993564
"O=C(NCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1F
",3.0994,0.657938467415,1.8780244123816257
"CSCC[C@H](C)NC(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1
",3.4676,0.689719583509,3.0960706208942126
"CC[C@H](NC(=O)Cc1cccc(C)c1)c1nc(C)n[nH]1
",2.2315400000000003,0.8787026785330001,2.9467592509261813
"C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O
",3.42918,0.28493381903000004,2.161496225430396
"CCOC(=O)[C@H]1C(C)=CC(=O)C[C@H]1c1ccccc1
",2.8686,0.776944005307,3.013456021902688
"O=C(CCc1cccnc1)N1CC[C@H](C2CC[NH+](CCc3ccccc3)CC2)C1
",2.4003,0.785988606909,3.612200013907488
"C[C@H](C(=O)Nc1ccccc1C(F)(F)F)[NH+](C)CC[C@@H]1CCCC[NH+]1C
",1.0044,0.693745119422,5.085899766323283
"Cc1cc(C(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2OCc2ccccc2)on1
",4.37592,0.475486516526,2.2182836541457127
"COc1ccc([C@H](O)[C@H](C)NC(=O)c2ccc(SC)o2)cc1
",2.862,0.794583092471,3.095364640518648
"C[C@H](NC(=O)N1CCC[C@@H](C)CC1)c1cccc(C#N)c1
",3.45088,0.8852600948489999,2.7592047319214537
"O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H]1c1ccccc1Cl
",3.8844,0.8583583928290001,2.816283153249847
"Cc1cc(C)nc(SCC(=O)NN=C2CCN(C)CC2)n1
",1.38334,0.522379045598,2.5548788225182197
"c1ccc2c(c1)C[C@H](CNc1ncnc3ccsc13)O2
",3.1069,0.791840071672,2.8549004047723354
"CCC1(CNC(=O)c2sccc2SC(F)F)CCC1
",4.3729,0.757163429513,2.883984446483097
"Cc1nc2c(s1)[C@H](NCc1ccnc(OC3CCC3)c1)CCC2
",3.94502,0.8715675089589999,3.1843971492892877
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc[nH]n2)CC1
",1.7352,0.844395326794,3.0020867014621966
"Cc1cc(C)c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c(Cl)n1
",4.74744,0.786475866162,2.9298327363572363
"NC(=O)c1ccc(COc2cccc[n+]2[O-])c([N+](=O)[O-])c1
",0.9061,0.384745459075,2.634571206639066
"Cc1ccc2c(c1)[N+](C)(C)c1cc(C)ccc1-2
",4.18244,0.5656855137619999,2.8435353216114247
"O=C(N[C@H]1CCc2c(O)cccc21)c1cnccn1
",1.5995,0.861830131815,2.729711175283038
"COc1cc(C)cc(C(=O)NCCCc2c(C)noc2C)c1O
",2.67666,0.7967333268719999,2.2393881246221845
"CCC[C@H](CC(=O)OC)NC(=O)C1[C@H]2CCC[C@@H]12
",1.8805,0.739941899052,3.549348970457173
"CCC(CC)(CO)NC(=O)Nc1cc(Br)ccc1C
",3.43012,0.758943674615,2.358665233117277
"Cc1oc2ccccc2c1CNC(=O)Nc1cccc(Cl)c1
",4.71632,0.702315326137,1.9919409396043388
"CNC(=O)CN1CCC([NH2+][C@@H](c2cccnc2)C(C)C)CC1
",0.5525,0.82250887066,3.72031799138155
"COCCOc1ncccc1NCc1cccs1
",2.7804,0.7763103637540001,2.1726479368772544
"CCN(C(=O)c1n[nH]c(C(C)C)n1)C1CCCC1
",2.3328,0.892834133974,2.743884964453453
"C[C@@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1C[NH+](C)C
",-0.063,0.78930858705,4.579416952446016
"O=C(Nc1ccc(N2CCCC2=O)cc1)N1CCc2ccc(O)cc2CC1
",3.1517,0.846812433499,2.160652589056957
"COc1ccccc1CN1CCCc2c1nc(C1CCN(C(=O)c3cc[nH]n3)CC1)[nH+]c2C
",2.90842,0.644273011628,3.4943439300135046
"CSc1cccc(NC(=O)N2CCn3cccc3[C@@H]2C)c1
",3.8187,0.8298513490180001,2.8302689990438363
"CN1CCN(S(=O)(=O)c2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc2)CC1
",3.7834,0.561642255023,2.060195053495285
"CCc1ccccc1NC(=O)NCCn1nc(-c2ccccc2)ccc1=O
",3.2944,0.694216335563,2.007973890832103
"Cc1c(C[NH2+]CC(C)C)cnn1[C@H](C)C1CC1
",1.88192,0.808912199385,4.345194736371956
"Nc1ccc(F)c(C(=O)N2CCOc3ccccc32)c1F
",2.5862,0.819221045781,2.333577388359158
"Cc1cc(C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)[nH]n1
",3.15462,0.752502712712,2.6130584542925157
"O=[N+]([O-])c1cccc(-c2nccc(/C=C/c3ccc(OCc4ccccc4)cc3)[n+]2[O-])c1
",5.0396,0.17165330525,2.5803007002123137
"C[C@H]1CCC[C@@H](O[C@@H](C)C(=O)Oc2ccc3nccnc3c2)C1
",3.519,0.623403583644,3.363000460267097
"Cc1cc(OCc2ccccc2)nc(N2CCN(c3ccccc3)CC2)[nH+]1
",3.1097200000000003,0.691351359606,2.7499863464534062
"COc1cc(C#N)ccc1OCC(=O)c1cc(C)c(C)c(C)c1C
",4.06226,0.749942827166,2.2089132773627997
"Cc1ccccc1S(=O)(=O)/N=C([O-])/C=C/c1nc2ccccc2s1
",2.76562,0.527909384026,2.85514162751943
"c1ncc(N=C2CCCCC2)cn1
",2.5132,0.656456323718,2.8715557263401874
"O=C(NC[C@H](O)c1ccccc1F)Nc1ccc(F)c(F)c1
",2.959,0.8051526913160001,2.384451648787074
"C[C@H](NC(=O)c1c(F)cc(Br)cc1F)c1ccccc1
",4.2183,0.855212867553,2.335972992184921
"CCCCn1cc(-c2cc(C(=O)N(C)C)c3ccc(F)cc3n2)cn1
",3.7393,0.690366983856,2.3273435438689507
"CC(=O)c1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C(C)C)c1
",3.54732,0.367061406873,2.4586794727345906
"O=C(c1ccc(-c2nccnc2N2CCCC2)cc1)N1CCC(Cc2ccccc2)CC1
",4.8387,0.560269613392,2.2133453861206327
"COc1cc([C@@H]2CC(=O)c3c(C)nn(-c4nc(C)cc(C)n4)c3C2)cc(OC)c1OC
",3.52606,0.607030572324,3.079086559852705
"CC(=O)N[C@H](CC(=O)N(C)Cc1cccs1)c1ccc(Cl)cc1
",3.6274,0.842106512219,2.5757036612008832
"O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1c(F)cccc1Cl
",3.1542,0.7564877453159999,2.0124076291648425
"Cc1nsc(N(C)C(=O)C2CCCCCCC2)c1C(=O)[O-]
",2.13832,0.860261597454,3.0561698803791195
"COc1ccc(Cn2cnc3c(nnc4c(-c5ccccc5)cnn43)c2=O)cc1OC
",2.5667,0.435059070857,2.431583703602397
"Cc1cc(N)c(C)c(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c1
",2.3525400000000003,0.841368596065,4.070604513695141
"CC1(C)CC(=O)c2cnc(NC(=O)C[NH+]3CCN(c4ccccc4F)CC3)nc2C1
",1.1144,0.7970084412289999,3.5566611820594582
"OC[C@H]([NH2+]C/C=C/c1ccccc1)c1ccc(Cl)cc1
",2.6502,0.839337594347,3.4057323941622557
"CCc1noc(Cn2ccc3ncccc3c2=O)n1
",1.3902,0.7150699441699999,2.3025384540140266
"Cc1csc([C@@H](NC(=O)N2CC[C@@H](C)C[C@@H]2C)C2CC2)n1
",3.73262,0.8980044258409999,3.6085282768597455
"Cc1cn(-c2ccccc2)nc1NC(=O)c1cccc(SCC#N)c1
",4.0487,0.6805597716930001,2.4012781592535664
"Fc1ccc(C[NH2+][C@H]2CCCc3c2cnn3Cc2ccccc2)c(F)c1
",3.3506,0.7351810582330001,3.4904546251603485
"CCCN1C(=O)CCc2cc(NC(=O)N[C@H](CC)c3cccs3)ccc21
",4.7101,0.7381413036319999,2.7926491923996526
"COc1ccc([C@H](NC(=O)N2C[C@H]3CC=CC[C@H]3C2)C2CCOCC2)cc1
",3.7705,0.796744732577,3.540574946909457
"Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)c2ccccc2)cc1
",3.12544,0.6944355848360001,2.0695121966558343
"[NH3+][C@H](Cc1ccc(F)cc1)[C@H](O)C(=O)[O-]
",-1.9105,0.64934079398,3.9339079330311417
"C[C@@H](NS(C)(=O)=O)C(=O)NCc1cccnc1Oc1ccccc1F
",1.5669,0.781169545308,2.6736472836846303
"CCC1(CNC(=O)NCC/N=C(\O)c2ncccc2O)CC1
",1.5812,0.351494820567,2.9491289057365684
"C[C@H]1C[C@@]1(O)c1ccc(Br)cc1
",2.6765,0.7782824285150001,2.9501171448658323
"COc1ccc(C(N)=O)cc1NC(=O)N[C@@H](C)c1ccc(C)c(F)c1
",3.12432,0.76682203124,2.3907332663720187
"Cc1csc(S(=O)(=O)[C@H](C)C(=O)Nc2ccccc2Cl)n1
",2.9058200000000003,0.917020467577,2.8592454767766298
"Cc1ccc2c(c1)/C(=N\c1ccc(C)c(C)c1)C(=O)N2
",3.68476,0.815312506616,2.4231377734134174
"O=Cc1ncc(Cl)cc1Br
",2.31,0.680979613872,2.8230129564191038
"Nc1c(C(=O)NCc2ccc(Cl)cc2)nnn1CC(=O)Nc1ccc(Cl)cc1
",2.7358,0.5656294013359999,2.0704998523549705
"C[C@H]1CC[C@@H](C)CN1C(=O)c1ccc(S(N)(=O)=O)o1
",1.1876,0.89407322153,3.2204819930458592
"C[C@H](O)CC(C)(C)C[NH2+][C@H](C)c1cnccn1
",0.8981,0.7854513126379999,4.467570593392196
"O[C@@H](CBr)C1CC1
",1.1522,0.615927600311,3.383326657443437
"Cc1cnc2c(c1)nc(CCl)n2[C@H]1CC[C@@H](C)C[C@@H]1C
",4.47572,0.7309192326170001,3.6362551789883963
"Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1cn(C)c2ccccc12
",3.6021,0.344031145557,2.3211302770289706
"Cc1nnc(SCC(=O)N2CC[C@@]3(CCCN(CCO)C3=O)C2)o1
",0.30352,0.7770066051100001,3.672157950353622
"CCC[C@H]([NH2+]C)c1ccn(Cc2ccc(CC)s2)c1
",3.1947,0.7906998215559999,4.032995604187465
"C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccccc1F
",3.0158,0.7167452351520001,2.514690385102502
"C[C@H](C1CC1)[NH+](Cc1cnc(-c2ccccn2)s1)C1CC1
",2.5509,0.8867267659550001,4.3109576654286235
"CN[C@H](C(=O)Nc1cc(C)on1)c1ccccc1
",1.88222,0.8681248751289999,2.5532804878615
"Nc1ccc(C(F)(F)F)cc1C(=O)NCC1CCCC1
",3.2076,0.8256190963600001,2.0601110401466816
"CCCCSc1nnc2n(CC)c(=O)c3ccccc3n12
",2.9563,0.531863167166,2.257114389662938
"C[NH+]1CCC[C@H](CNC(=O)C2=Cc3cc(F)ccc3OC2)C1
",0.6424,0.876342812572,4.235601138446949
"COCCNc1nc(-c2ccc3c(c2)CC(=O)N3C)cs1
",2.3873,0.8622121953299999,2.3899751588937073
"CCC(O)(CC)CNC(=O)NCC1(c2ccccc2F)CC1
",2.7076,0.7217599648019999,2.600746434109835
"CCCCc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
",4.1495,0.6981188719470001,2.0757887412438585
"[NH3+][C@H](CO)c1cc(Cl)c(N2CCOCC2)cc1Cl
",1.1053,0.8884465474169999,3.456516035372811
"CC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(Sc3ccc(C)cc3)o2)S1
",3.74022,0.8589614805570001,3.339420241161936
"CCC[NH2+]C[C@@H]1CCO[C@@H]1[C@@H]1CCCOC1
",0.7915,0.7177649312209999,4.8651830950921235
"COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1
",3.6528,0.8300424957070001,2.707168895981626
"COc1ccc2c(c1)[C@@H]([NH2+][C@H](C)CCc1ccco1)CC2
",2.8602,0.8799840849770001,3.8616821294891537
"COc1cc(C(=O)NN[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OC
",1.418,0.523761863654,2.735611209310932
"CC(=O)Nc1ccc(CC(=O)N2C[C@@H](C)Oc3ccc(C)cc32)cc1
",3.31002,0.917491038116,2.581214746656441
"CCN1CCc2ccc(Cl)cc2[C@H]1C
",3.279,0.674840104626,2.589300816374811
"Cc1cc(NC(=O)CCCOc2ccccc2)ccc1S(N)(=O)=O
",2.4401200000000003,0.750649203989,1.8670075456662545
"CC1(C)SC[C@@H](C(=O)Nc2sc(-c3ccccc3)cc2C#N)N1C=O
",3.5351800000000004,0.8150297486229999,3.3713732081949037
"CCNC(=O)c1ccccc1NC(=O)c1cnc(Oc2ccccc2)cn1
",3.2709,0.690221741455,2.036053180772932
"C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCO[C@@H](C(N)=O)C3)c2C1
",3.684,0.653484349227,3.3456926612447786
"C=CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(C)c2)ccc1Cl
",3.67344,0.732411783731,2.062045127579358
"Cc1ncc([C@H](C)[NH2+][C@@H]2C[C@@H]3CCCc4cccc2c43)c(C)n1
",3.28274,0.92924443795,4.332579481246118
"COC(=O)C1CC[NH+]([C@H]2CCO[C@@]3(CCOC3)C2)CC1
",-0.2076,0.73672241286,5.322210364888153
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc(OC)c1O
",1.7268,0.737599660971,3.3614183078897137
"COc1ccccc1C(=O)NCCc1sc2nc(-c3ccc(F)cc3)nn2c1C
",3.88642,0.506669452336,2.3431740966834127
"CC(C)C[NH+]1CCN(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)CC1
",1.9534,0.858858465083,3.432055622234998
"Cc1cc(NC(=O)[C@@H](C)SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)no1
",4.05912,0.5942384884309999,2.954124330848962
"CC[C@@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
",3.1851,0.836576480519,2.571890601787226
"C[C@@H]1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)C[C@@H]1O
",0.4632,0.869849707005,4.437332374179486
"C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1
",1.6063,0.895326104329,2.9191207497591023
"N#CC1=C(O)O[C@@](O)(c2ccccc2)[C@@H]([n+]2cccc3ccccc32)[C@@H]1c1ccc(Cl)c(Cl)c1
",5.9276800000000005,0.345169560709,4.048859240605905
"Cc1ccc2occ(/C=N\NC(=O)c3csc4ccccc34)c(=O)c2c1
",4.080019999999998,0.424494345322,2.4542165663867395
"C[C@H]1CC(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)C[C@H](C)O1
",3.0586,0.8714898612459999,3.34154356121335
"CCOCc1nc([C@@H]2CCOC2)n(-c2ccccc2Cl)n1
",2.9611,0.8437763642039999,3.026839251250647
"Cc1c(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
",3.87412,0.435907914763,3.288896816808476
"Cc1ccc(OCCNc2ccccc2)c(C)c1
",3.79434,0.7796947777,1.5691837691871822
"CCCN1NC=C(C(=O)NCCc2[nH]nc3c2CCCC3)[C@H]1C
",1.4498,0.749876280001,3.918082704033053
"COC(=O)[C@]1(F)CCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1
",2.9928,0.7738863818449999,2.974809778385275
"CCOc1cc(CN2CCO[C@H](C)[C@@H]2C)ccc1OCC(F)(F)F
",3.6356,0.7657191885279999,3.2077671287067533
"Cc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(C)(=O)=O)cc1C
",2.98634,0.873435319648,2.1148877459355404
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCCc1cccs1
",3.7304,0.460890557708,2.395998920033092
"Cc1noc(C)c1-n1c([C@H]2CCC[NH+](C)C2)n[nH]c1=O
",-0.44246,0.80977397625,4.764391104124156
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",3.3369,0.581092664142,2.551221226279438
"C[C@H](NC(=O)Cc1csc(Cc2ccccn2)n1)c1ccc(F)cc1
",3.6879,0.713522335632,2.6208562301729237
"Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C
",4.0616400000000015,0.353375641577,2.8900253421610134
"C[NH+](C)[C@@H](CNC(=O)Nc1cc(C#N)ccc1Cl)Cc1ccccc1
",2.08898,0.7436563946189999,3.3305428785245725
"CS[C@H](C)C(=O)N(C)[C@@H](C)c1ccc(-n2cnc3ccccc32)cc1
",4.2964,0.65814148038,3.0753659405137563
"CN1CCc2nc(NC(=O)C[C@H]3C=CCC3)sc2C1
",2.4258,0.863043500847,3.134414112345974
"Cc1nn(-c2ccccc2)c(C)c1C[NH2+]C[C@@H](c1ccco1)[NH+](C)C
",1.03134,0.684319005501,4.17318854328235
"Cc1cccnc1CNC(=O)[C@@H]1CCO[C@@H]1C
",1.4312200000000002,0.869243536667,3.2270373576062434
"O=[N+]([O-])c1ccc(Cl)c([C@H]2Nc3c(O)cccc3[C@@H]3C=CC[C@H]23)c1
",4.7803,0.34052097394,3.545084873430545
"C[NH2+][C@H]1c2ccccc2OC[C@H]1SC[C@H](O)CO
",-0.2317,0.714448215069,4.447736499957331
"CC[C@H](C)[C@@H](C)[NH2+]C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",1.8154,0.8899700156,4.0656357095429865
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1C
",2.77172,0.776405121468,2.6020837099923892
"O=C(Nc1cccc(Cl)c1)N1CCO[C@H](CN(C(=O)c2ccco2)C2CCCC2)C1
",4.2507,0.7363769683560001,2.9019145041880545
"COC(=O)c1c(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCCC2
",2.4826,0.352389414017,3.0964325300548285
"C[C@@H](CNC(=O)N[C@H](C)c1ccc(NC(N)=O)cc1)Oc1ccccc1
",3.0049,0.606186176753,2.7195316271893053
"O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2[C@@]23C=C[C@@]12CCCCC3
",2.9730000000000003,0.7375577835539999,5.02685949188084
"NC(=O)N1CCN(C(=O)c2ccccc2)CC1
",0.5231,0.783438025898,1.6275752356867097
"CC[NH2+][C@H]1C[C@@H](C)C[C@H](C)[C@@H]1C[NH+](CC)CC(C)(C)O
",0.2962,0.633308334775,5.9661159301751745
"Cc1nc(C)c(CCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)[nH]1
",2.26024,0.897655854375,3.460426422102397
"C[C@@H](CNC(=O)N[C@H](c1nccs1)C1CC1)Oc1ccc(F)cc1
",3.5,0.78599216042,3.1620120073575144
"Cc1ccc(Sc2ncccc2C(=O)N2CCC(C(=O)NC(C)C)CC2)c(C)c1
",4.22644,0.7679064761419999,2.284651246307549
"CN(CCc1ccccc1)C(=O)C(=O)Nc1ccc(Oc2ccncc2)cc1
",3.5135,0.654142955812,2.089518655773775
"CCc1cc[n+]([C@H](C)C(=O)Nc2ccc(F)cc2F)cc1
",3.0144,0.853844058594,2.8484092908210243
"Cc1cc(F)c(C(C)(C)CC[NH2+]C2CC2)cc1F
",2.66672,0.828484340337,3.715465425991916
"CC(=O)c1c(C)[nH]c(C(=O)Cn2nc(-c3cccs3)oc2=O)c1C
",2.59524,0.714892278291,2.636109727066941
"COc1ccc([C@H](NC(=O)N2CCCSCC2)C2CCOCC2)cc1
",3.3114,0.874770831064,2.8847288065691323
"COc1cc2nc(C[NH2+]C(C)(C)C)[nH]c(=O)c2cc1OC
",0.8022,0.8874758218690001,3.1226160900677966
"O=c1[nH]c2ccc(CO)cc2o1
",0.6134,0.662355265657,2.320808529733629
"CC[C@H](C)[C@H]([NH3+])C[NH+]1C[C@@H](C)[C@@H](C)C1
",-0.1863,0.651232671237,6.203798949009199
"CCOc1ccc([C@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)cc1
",1.5526,0.827392835699,3.934351016970116
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])C[NH+](C)Cc2ccccc2)s1
",-0.07766,0.5989912664429999,4.260102184552533
"CCC(C)(C)[NH+](C)Cc1ccc(OC)cc1OC
",1.9071,0.840581028326,3.6248752276805036
"CC(=O)c1ccc(O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
",3.3514,0.832854671791,2.7974899025563698
"C[C@H]1CN(C(=O)c2cc(C(F)(F)F)ccc2F)C[C@H](C)O1
",3.0939,0.736967634404,2.8927933797143397
"Cc1noc([C@H]2CCCN(C(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C)C2)n1
",3.91074,0.622058301281,2.9686468838773283
"Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2ccccc2s1
",4.51202,0.571724937596,1.9949437930010063
"C/[O+]=C1\C=CC(Cl)=C\C1=c1\[n-]/c(=C/Nc2cc([N+](=O)[O-])ccc2C)c(=O)o1
",1.2415200000000002,0.487364944863,4.1488681156841745
"CCCn1cc(-c2ccnc(N3CCN(Cc4csc(C)n4)CC3)n2)c(C)n1
",3.14564,0.628038757991,2.597809254064373
"CC(C)CC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
",3.1875,0.744078261549,2.366784416429226
"Cc1ccc(-c2nn3c(c2C)N=C(O)C[C@@H]3C(=O)Nc2cc(F)c(F)c(F)c2)cc1
",4.75574,0.5801784873529999,3.3305303937409603
"COc1ccc(CCN(C)C(=O)C2=Cc3ccccc3OC2)cc1OC
",3.1807,0.788691713748,2.284367743101914
"CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O
",3.7696,0.451228317246,4.357906552927795
"CCN1CCN(C(=O)c2nnc3nc(SC)nn3c2C)CC1
",0.32732,0.7708002679070001,2.5890389899411
"NNc1cc[nH+]c(Cn2cc([N+](=O)[O-])ccc2=O)c1
",-0.0955,0.467024390963,3.6934321075303234
"Cn1cc(CNc2ccc(N3CCOCC3)cn2)c(-c2cccs2)n1
",2.9923,0.7546878801520001,2.5192156852410914
"O=C(Nc1cccc(Cn2cccn2)c1)c1cc(F)c(F)c(F)c1F
",3.7401,0.430340275044,2.246964642770049
"Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
",3.23542,0.602589958177,2.099295233420893
"Cc1cc2c3c([nH]c2cc1S(=O)(=O)N[C@H](C)Cc1ccco1)CC(C)(C)CC3=O
",4.13392,0.631328174138,3.2687076078251986
"CC[C@@H]([NH2+]C1CCC(O)CC1)c1ccc(Cl)cc1
",2.658,0.862338238749,3.8234153294904583
"Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1
",3.84696,0.826268111359,2.448220466945875
"O=C(NCc1cnn(-c2ccccc2)c1)c1n[nH]c(=O)[nH]1
",0.2137,0.651890154356,2.527419156371641
"C[C@@H](CCOc1ccccc1)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",2.7055,0.6042150471859999,2.662991188241648
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N1CCC[NH+](CC(=O)[O-])CC1
",-4.1747,0.5303602681449999,6.0463267834764425
"CCc1ccsc1C(=O)N1CCNC(=O)[C@H]1C(C)C
",1.9071,0.924733855588,3.1203132570474263
"C[C@@H](C(=O)C1CCC1)c1ccncc1
",2.5543,0.729568443858,2.695223893297888
"CC(=O)N1CCc2cc(NC(=O)c3ccccc3CCc3ccccc3)ccc21
",4.6331,0.666164636182,2.000352284158589
"CCC1CCC([NH+]2CCCC[C@@H]2C(N)=O)CC1
",0.8779,0.766004323842,4.715669088375473
"C[C@H]1CCCC[C@@H]1[NH+](C)C[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.0635,0.7245820801430001,6.0826001383394255
"Cc1cc(C)c(NC(=O)CN[C@@H](C(=O)N(C)C)c2ccccc2)c(C)c1
",2.96946,0.831105628038,2.6009979991695857
"O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)Nc1ccc2c(c1)OCO2
",4.3504,0.534740128949,2.141477558883864
"COc1ccc2c(c1)=[NH+][C@@H](SC[C@@H]1Nc3ccc(Cl)cc3N1CCO)[NH+]=2
",-1.9701,0.487422997957,4.857388149844732
"O=C(NCCc1nnc2n1CCC2)N1CCC(Oc2ccc(F)cc2)CC1
",2.1589,0.87476581574,2.4095555626169904
"Cc1csc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1
",4.40252,0.59712002728,2.166841249082422
"COC(=O)C1=CC(=O)N2C(=NC(C)=C(C(=O)OC)[C@H]2c2cccc(OC)c2)S1
",2.1852,0.7148361783930001,3.2590268992983056
"CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(CC#N)cc1
",3.55738,0.8248255740889999,2.3919112142758934
"CCN(CC)C(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
",2.7474,0.564746756399,2.2561069997711574
"Cc1cc(OCn2ccc(C(=O)Nc3cccnc3Cl)n2)ccc1Cl
",4.1821199999999985,0.651026035945,2.277787964237314
"C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1
",3.74168,0.572237936772,2.921076289177911
"CCc1noc(C)c1C(=O)N1CC[C@@]2(CCC[NH+](Cc3cccc(OC)c3OC)C2)C1
",2.27382,0.7660768371019999,4.6395131272105194
"CNC(=O)c1cc(C)ccc1NC(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1
",-0.7138800000000001,0.6636848447370001,3.4538491034760908
"O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(O)c(Cl)c1
",2.1242,0.8639458348029999,1.912235518569689
"Cc1csc(NC(=O)c2ccc(CNS(C)(=O)=O)o2)n1
",1.34602,0.87639298735,2.3263750960907394
"CC[NH2+][C@H](c1ccc(F)c(Br)c1)c1occc1C
",3.16232,0.910099402395,3.942582496911273
"O=C([O-])c1sccc1S(=O)(=O)N1CCO[C@@H]2CCCC[C@@H]21
",0.4437,0.819505585689,3.6752310682969433
"CC(C)C(=O)N[C@@H](Oc1ccccc1C(N)=O)C(Cl)(Cl)Cl
",2.6328,0.628395409736,2.942441516526353
"CN(C[C@H]1CCOC1)C(=O)N[C@@H]1CCCN(c2ccccc2F)C1
",2.4724,0.918633764802,3.0301645747389827
"CCOc1ccccc1NC(=O)Cc1c(C)nc2nc(SC)nn2c1C
",3.04294,0.6633240826300001,2.3479624715500678
"CCOCCC(=O)Nc1ccc(S(C)(=O)=O)cc1
",1.4552,0.802876758576,1.7536653474989805
"CCN1CCN(CC(=O)N[C@@H]2C[C@@H]2C)C(=O)C1=O
",-0.7983,0.6977905736560001,3.1381448556037563
"COC(=O)C(C)(C)C[NH+]1Cc2ccccc2C1
",0.7843,0.796605070944,3.686380166128608
"O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)Nc1ccccc1
",4.3172,0.394441319151,2.246163641551965
"COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
",2.797,0.904637119861,2.5104470637205663
"O=C(CC1CCCC1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1
",2.6392,0.941764599867,3.2074073235312017
"Cc1cccc(N2C[C@H](C(=O)OCCc3scnc3C)CC2=O)c1C
",3.20716,0.75865860117,2.8849499114916046
"Cc1nc(N2CCC[C@]3(CN(C)C(=O)O3)C2)cc(-n2cccn2)n1
",1.39172,0.837859377729,3.8676295812802404
"C[C@H]1Cc2ccccc2N1C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
",3.3955,0.904708789885,2.838175842152424
"CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1
",4.6099,0.654785562124,3.4725143427343332
"CC[C@]1(C(=O)NCC2CCN(CC#N)CC2)CCCN1C(=O)OC(C)(C)C
",2.51788,0.742054138837,3.3550579308862787
"C[C@H](CCS)CCOc1cc(F)ccc1F
",3.6897,0.732404504872,2.816233714099857
"C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(S(C)(=O)=O)cc1
",2.0916,0.760947178011,2.999437642498057
"COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
",1.9004,0.754355957226,2.5532658214881105
"C[C@H]1C[C@@H](S[C@@H](C)[C@@H](C)O)C(=O)O1
",1.1929,0.710129759375,4.383070615741053
"COc1ccc(C(N)=O)cc1NC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C
",3.3431,0.84843467796,2.9084427760652467
"CC[NH2+][C@H]1CCC[C@@H](COC)C1
",0.7749,0.676921785172,4.607395877897506
"Cc1cc(S(=O)(=O)N[C@@](C)(C#N)C(C)C)c(Cl)cc1F
",3.0041,0.917665785427,3.0148840246818374
"CN(CC(=O)N[C@@H]1CCc2cc(F)ccc21)c1ccc(C#N)cn1
",2.33228,0.938187582283,2.9115166441401463
"Clc1ccc([C@@H]2CCC[NH2+]2)cc1
",1.7383,0.686875216073,4.0174085883711514
"Cc1ccc(N(C)[C@@H](C)Cc2cccs2)c(N)c1
",3.70612,0.825490023006,2.819274496911273
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
",3.35382,0.463062431965,2.1896245271794967
"CCCCC[C@H](C)n1c([C@@H](C)Cl)nc2c(C)ccnc21
",5.18082,0.5218257619009999,3.3253919382899912
"O=C(NCCc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1Cl
",2.5137,0.6357286374660001,2.0042234394415233
"CCSc1nnc(NC(=O)CN2C[C@H]([O-])[C@@H]([NH+]3CCCC3)C2)s1
",-1.3196,0.5126566301919999,4.789717454333926
"C[C@]1(c2ccco2)NC(=O)N(CCOc2cccc(Cl)c2)C1=O
",2.779,0.84836060104,2.7482473409346118
"CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)[N-]c1ccccc1F
",2.9002,0.8168844537569999,3.8003409291695784
"NC(=S)N/N=C/[C@@H]1C=NN=C1c1ccccc1
",0.9103,0.479073190333,3.653789746951437
"O=C1C=C(n2ccc3c(Cl)c(=O)oc-3c2)CCC1
",2.7934,0.790010860059,3.2729918965801503
"C[C@H]1Cc2c(NC(=O)/C=C\c3ccccc3)nn(C)c2NC1=O
",2.2027,0.855846905526,3.2404376367926013
"N#C[C@H](NC(=O)[C@H]1CCOc2ccccc21)c1ccc(Cl)c(Cl)c1
",4.2405800000000005,0.853730486749,3.1464696996652077
"CCOC(=O)c1c(N)c(-c2nc3ccccc3[nH]2)c2ccccn12
",3.2415,0.558417493143,2.50382076385624
"C[NH2+][C@H](c1cc2c(cc1Cl)OCCO2)[C@@]1(C)CCCO1
",1.9146,0.932569987357,4.256235913262388
"Cc1ccc(NC(=O)C(=O)N2CCO[C@H](c3cccc(F)c3)C2)c(Cl)c1
",3.3261199999999995,0.8030759469850001,2.7278646994768017
"CC(C)(C)c1cc(NC(=O)CS(=O)(=O)Cc2ccon2)on1
",1.5136,0.893010867137,2.9618725879559893
"Cc1ccccc1OCCn1c(CNC(=O)[C@H]2CCCO2)nc2ccccc21
",3.21892,0.674034652949,2.6238066756195444
"Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(F)c1
",2.13282,0.8336961607310001,2.733926213450516
"O=C(N[C@H](N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1
",2.5134,0.718578274953,3.743690771019119
"COC(=O)c1csc(S(=O)(=O)Nc2[nH]nc(C)c2C)c1
",1.67544,0.842671660024,2.8290311800068224
"Cc1cc(C)cc(C(=O)N(c2ccc(Cl)cc2)[C@@H]2C=CS(=O)(=O)C2)c1
",3.91434,0.7895237591490001,2.958548955925432
"C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1
",2.1859,0.7798462354860001,3.3122515330870086
"CC(C)(CNC(=O)Nc1cccnc1-n1cccn1)N1CCOCC1
",1.4996,0.8669324936949999,2.5832262361766425
"COc1ccccc1-n1ncc2c([O-])nc(SCc3ccccc3C)nc21
",3.49842,0.382568070613,2.6468656068084364
"Cn1ccnc1[C@@H](NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccc(Cl)cc1
",4.4911,0.45972006617,2.765951880043953
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccnn1C1CCCC1
",3.5583,0.504159168884,2.3730909979699515
"C=CCN(Cc1cccs1)C(=O)CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O
",3.42842,0.520261356314,2.9627218581855725
"C[C@]1(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)CCS(=O)(=O)C1
",1.8316,0.8281689298720001,2.9787505706613864
"Cc1cccc(C(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)c1
",3.37502,0.8956937724099999,1.7308570054074115
"CCc1onc(C)c1NC(=O)CCCC(C)(C)C
",3.70032,0.844766741347,2.60160004137653
"COCCNC(=O)c1cn(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)nn1
",2.0342,0.7218157348280001,3.8187269299885935
"CC[NH+]1CCC[C@H]1CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
",1.4052,0.814602866181,4.2343590915472324
"CCc1noc(C2CCN(C(=O)c3cc(C)no3)CC2)n1
",1.94822,0.863329625871,2.5039451588937087
"CCC[C@H]1CN(C(=O)COc2cccc(C(N)=O)c2)CCO1
",1.1918,0.866227170248,2.573007817684278
"CC[C@@H](C)NC(=O)CSc1nc([C@@H]2CCCO2)n[nH]1
",1.663,0.7830740635439999,3.466306578264562
"CCN(C(=O)CN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1
",1.7585,0.694769272058,2.897245032757379
"Cc1ccc(CN2CCOC[C@@H]2C2CC2)nc1
",2.00082,0.800834617388,2.8965831535448436
"COC(=O)[C@@H]1CC[NH+](CC(=O)N2CCOC2=O)C1
",-1.957,0.631156356238,4.671991317142217
"Cc1cc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)c(C)c1
",3.43166,0.795897091771,1.974040871874932
"CN(Cc1[nH+]ccn1C)C(=O)Nc1cccc(COCc2ccco2)c1
",2.8129,0.703513004297,3.2275611817713528
"Cn1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)n1
",2.2288,0.519217613443,2.3867349163751967
"Cc1ccc([C@H](C)Nc2ccc(C(=O)[O-])cc2Cl)cc1F
",3.32412,0.925496040713,2.8681920354810835
"C[NH+](C)CCNc1cnnc([O-])n1
",-2.4984,0.5699364553040001,4.887051288470365
"CCCC(=O)Nc1cccc(CNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)c1
",4.4669,0.721734905071,2.4639028789112256
"Cc1ccc(N2CCC[C@@H](NC(=O)N3CCCSCC3)C2)cc1
",3.11232,0.8915383911939999,2.6780887681182217
"O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1C1CCCC1
",3.2866,0.475814116884,2.2409423765241296
"O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1CCCN1[C@H]2c1ccccc1
",2.2222,0.792796972834,3.2516175466138844
"COc1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1
",3.1681,0.683962669443,2.6525494800920484
"COC[C@@H](C)[NH2+][C@H](C)[C@H](O)c1ccc(OC)cc1
",0.7154,0.766500959179,3.922440406135185
"CC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C\c1ccncc1
",3.03924,0.62927378251,2.7091990569109448
"COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](c3nncn3C)C2)cc1
",2.5934,0.7620823062469999,3.1936422769822097
"CCN(CC(C)(C)O)C(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C
",2.41012,0.8119127045379999,2.6359793795735498
"N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCC1
",3.37888,0.849407730018,2.2948809470399887
"C=C[C@@H](CC(=O)NNc1cccc(C)c1)c1ccccc1
",3.79802,0.605075028436,2.7273759221207605
"Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1
",2.62466,0.732330924365,2.101331725045883
"COc1ccc(-c2n[nH]cc2C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)cc1
",1.3743,0.717405725081,3.9265343975937386
"Clc1cccc(COCC[C@@H]2CCC[NH2+]C2)c1
",2.2201,0.8036694579479999,3.6853718066060686
"O=C(Nc1nc(C2CC2)cs1)[C@H]1CSc2ccccc2O1
",3.5123,0.919206909638,3.0867976371270647
"CCc1cccc(C)c1NC(=O)c1cccc(CC#N)c1
",3.8758,0.892641077695,1.9513859933135256
"CC(=O)N[C@H](C(=O)NCc1c(C)cc(C)[nH]c1=O)C(C)C
",0.76864,0.7610196005069999,2.7298854326102693
"CCn1c(C)cc(C(=O)NCc2ncc(-c3ccccc3)o2)c1C
",3.70984,0.756610717164,2.1768999985601543
"CC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)CC1
",0.79102,0.769649129213,2.5209421227393456
"CN[C@]1(C(N)=O)CCC[C@H]([NH+]2CC[C@H](COC)C2)C1
",-1.0763,0.626385169456,5.3140672078736655
"CCOC(=O)c1nc(CC)oc1NC(=O)c1oc2c(C)cccc2c1C
",4.02904,0.668730527929,2.6680910279251986
"O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1C[C@@H]1CCCO1
",4.1751,0.398472864618,2.9846152224805973
"Cc1ccc(C(=O)Nc2cccc(F)c2C(=O)[O-])cc1
",1.74992,0.931966132481,2.099779012174654
"C=CCN(Cc1cccs1)S(=O)(=O)c1sccc1OC
",3.1951,0.722116429286,2.7547333778090195
"COc1ccccc1N(C)C(=O)c1cccc(OC)c1F
",3.1195,0.856445405051,1.9832099334295168
"Clc1cccc(CSc2nnc(-c3cccs3)n2C2CC2)c1
",5.2872,0.566863023658,2.192845953340603
"CN(C)S(=O)(=O)c1ccc(Cn2ccnc2S(C)(=O)=O)o1
",0.1782,0.792736908689,2.8315144995530486
"Cc1nc(C)c([C@@H](C)N(C)C(=O)c2cccc(C(=O)OC(C)(C)C)c2)s1
",4.54844,0.704480427949,2.8442369082091066
"COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCO[C@@H]2C)c1
",2.14512,0.8627686280679999,2.913879211017264
"Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1
",2.9357,0.677424324375,2.0215805727193725
"COC1CCN(S(=O)(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)CC1
",1.3989,0.832650775622,2.891237514029912
"N#Cc1ccc(Oc2cccc(NC(=O)NCCn3cccc3)c2)cc1
",3.97378,0.683985690459,2.1929173437146723
"C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)[O-]
",-0.408,0.834223648108,2.968689925482701
"CN(C)S(=O)(=O)N1CCC(C(=O)NCCC2CCCCCC2)CC1
",1.9815,0.741317932643,2.226480565184048
"COc1cc([C@H]2[C@H](C(N)=O)[C@@H](C)Nc3ncnn32)ccc1OCC(N)=O
",-0.3443,0.6608079685880001,3.91779332361007
"O=[S@@](Cc1nnc(-c2ccccc2Cl)o1)c1ncccc1Cl
",3.7462,0.693144024509,3.148178076457764
"O=C1CN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccccc2N1
",2.3328,0.68055633991,2.2146799172046023
"Cc1ccc(NC(=O)/C=C2/CS[C@@H](NC(=O)C3=CCC(=O)N=C3)N2)cc1F
",1.62022,0.6868588840500001,4.085092797939566
"C[C@@H](Cc1cccs1)N(C)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",4.4046,0.611530957121,2.8345659208162712
"CC[NH+]1CCC[C@@H]1CN(C)c1ccccc1CO
",0.6823,0.817373247725,4.427258430264388
"COCCn1c(=O)n(Cc2csc(C)n2)c2cc(C(=O)OC)ccc21
",2.04922,0.631190906048,2.3785960713414784
"CCOc1ccc2c(c1)CN(S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)CC2
",1.7974,0.8330852138089999,3.1376902473791253
"CC(=O)NC1CCN(C(=O)N[C@@H](c2ccccn2)C(C)C)CC1
",2.0888,0.8961933935359999,2.770493084277808
"CCN(CC)C(=O)c1cccc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)c1
",2.44004,0.782255132781,2.3553951926072525
"CCc1nn(C)c2c1[nH]c(=S)n2[C@H](C)c1ccccc1F
",3.74319,0.726947049985,3.348704251033225
"Cc1cc(O)c(-c2cc(C(=O)Nc3cccnc3)n[nH]2)cc1C
",3.04644,0.685406675523,2.368833974157265
"C[C@@H](Cn1cc(N)cn1)C(N)=O
",-0.4133,0.6666995098480001,3.0827191515579653
"CCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1
",4.9843,0.7643082742209999,1.7726652537430656
"C=CC1CC[NH+](CCC(=O)N(C)CCC#N)CC1
",0.22948,0.702880365755,4.258817579838069
"CC[C@H]1CN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])C[C@H](C)O1
",2.9968,0.6095222885589999,3.1395281107727553
"CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1
",-1.0659999999999998,0.7106816485699999,4.491244124216767
"COc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)on2)cc1
",2.7815,0.933167570604,2.136988559703424
"CCc1cccc(C)c1NC(=O)NCC(C)(C)c1ccncc1
",4.05172,0.842997453955,2.2477484268199888
"CSc1ccc(N2C[C@@H](c3ccccc3C)C[C@H]2C)nn1
",3.88932,0.7778725827959999,3.3070192038901634
"COc1ccc(CCC(=O)OCc2cn3ccccc3c2C#N)cc1
",3.4955800000000004,0.632859442593,2.242166620792029
"CC(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
",2.6213,0.8826335981460001,2.3736602896250965
"CC[C@H](c1ccccc1)[C@@H](C)OC(=O)c1ccccc1C(=O)[O-]
",2.7892,0.7647318920530001,3.2105809814318267
"COc1ccccc1NC(=O)/C(C#N)=C([O-])\C=C(\C)C(C)(C)C
",2.76408,0.398452348084,2.9386151828099014
"COc1ccc(C(=O)N[C@@H]2CC[NH+](C)[C@H]2c2ccc(Cl)cc2)c(F)c1
",2.2458,0.8766430447589999,3.9010380373560185
"CS(=O)(=O)Nc1cccc(N)c1
",0.6403,0.6777575282800001,1.8285189652539915
"CC(C)(C)Oc1cc(CNC(=O)N2CCC[C@H]2CN2CCOCC2)ccn1
",2.2651,0.855670343621,2.989201260529608
"CN(Cc1cc2ccccc2o1)C(=O)NNC(=O)c1ccc(C#N)cc1
",2.79088,0.706774788284,2.3033556848898566
"C[C@H](Nc1ccc(CN2CCCC2=O)cc1)c1c(F)cccc1F
",4.2603,0.852189854665,2.5608078206107354
"C[C@H](NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccncc1
",3.2043,0.831832088865,2.5483991897706813
"Cc1cc(C)cc(C[C@H](C)NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)c1
",3.75796,0.7158259782109999,2.6259266594346524
"CCCOc1ncccc1C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C
",2.35454,0.7174101933689999,3.8000015443657738
"O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1
",4.3371,0.7164719639020001,1.8941033240887304
"Cc1cc(F)c([C@@H](C)Nc2cccc(O)c2)cc1F
",4.15192,0.837769709434,2.591499351721982
"CC[C@H](C)C(=O)Nc1cccc(C[NH2+][C@@H](C)c2ccco2)c1
",3.0888,0.81518688074,3.6818649456075287
"Cc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccccc2)c(Br)c1
",3.8464,0.45590808614,2.1159187087041147
"CC[C@@H]1CCC[C@H]([C@H]([NH3+])c2cccc(OC(C)C)c2)C1
",3.9732,0.837546953258,3.681668091076309
"Cc1ccc(C(=O)NNC(=O)COc2ccccc2C(F)(F)F)o1
",2.44682,0.8363188194490001,2.1582537830109967
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C=C3C(=O)[NH+]=c4ccccc4=C3S2)C1
",-1.1213,0.702563100622,4.390732814027284
"CNC(=O)O/N=C(/N)c1ccc(Br)cc1
",1.4254,0.373593117755,2.250317734188533
"COc1ccc([C@@H](OC)[C@@H](C)NC(=O)c2sc(C(C)C)nc2C)cc1
",4.0895199999999985,0.7757492999060001,3.1314354169197047
"O=C(c1cccc(F)c1)N1C[C@H]2CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)[C@H]2C1
",0.879,0.720871802026,3.64784445573215
"CCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2
",2.2468,0.475596718785,3.132054396582744
"C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.1443,0.618787410939,2.3203886962362734
"COc1ccccc1CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
",2.1656,0.681907274989,2.057927045777463
"Cc1noc(C)c1S(=O)(=O)NCCNC(=O)c1cccn1C
",0.33824,0.761411744053,2.445551818725217
"O=c1sc2ccccc2n1CO[C@H](O)C(Cl)(Cl)Cl
",2.7257,0.692643440131,3.459779093457585
"N#C[C@@H](C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccccn1
",3.3606800000000003,0.673357817736,3.1056323145267837
"C[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@H](C1CC1)[NH+](C)C
",-0.1558,0.6765775402159999,3.5862089406447515
"CC(C)/C=C/C(=O)N1CCc2nnc(CNC(=O)c3cccc(F)c3)n2CC1
",1.9441,0.802589136904,2.5707613908165095
"CC(C)=C1SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O
",2.6401,0.463664844673,2.5549382000864598
"C[NH2+][C@H](c1occc1C)c1ccc(Br)c2ccccc12
",3.78632,0.754194684022,3.6009217003188936
"C[NH+](C)CCCN(C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1nc2ccc(F)cc2s1
",2.4952,0.590186796016,3.5256094286999105
"CN/C(=[NH+]\C)SCC(=O)N(C)Cc1ccccc1C
",-0.02758,0.619100344883,3.151452197962388
"CCc1nnc(NC(=O)[C@H](c2ccccc2)N2CCCC2)s1
",2.8761,0.91412928339,2.582853591567656
"C[C@@H]1CSCCN1c1ccc(C(F)(F)F)cc1C(=O)[O-]
",2.0106,0.8423631147689999,3.418600917592848
"COc1cccc(CNC(=O)Cc2csc(-c3ccccc3Cl)n2)c1O
",4.0366,0.6440492474889999,2.1379315684657385
"COc1ccc(-n2nc(C(=O)N3CCOC(C)(C)C3)cc2C)cc1
",2.4403200000000003,0.8675418135040001,2.3346624251151606
"CCOc1cccc([C@@H](C)NC(=O)C(=O)Nc2ccc(F)cc2C)c1
",3.34872,0.802390344529,2.380582400741486
"COC[C@H](C)NC(=O)Nc1cc(C(N)=O)ccc1C[NH+](C)C
",-0.4136,0.571490250045,3.550320039579388
"COC[C@H](Nc1ncnc2cccc(C)c12)c1ccc(F)c(F)c1
",4.01602,0.7406064244399999,2.8648510332804182
"C[C@@H](Cc1ccccc1F)NC(=O)NNc1cccc(F)c1F
",3.3612,0.725178367751,2.671969045816269
"CCC[NH2+][C@@H](C)c1ccnc(Oc2cc(C)cc(C)c2)c1
",3.52514,0.861167779515,3.6499798073880343
"C[C@H]([C@H](O)c1ccc(Cl)cc1Cl)[C@@H](C)C(=O)[O-]
",2.0489,0.919300136428,3.7750349614415115
"[NH3+][C@H](CO)c1ccc([S-])cc1O
",-0.4267,0.568508702474,5.0245643438656575
"Cc1ccccc1NC(=O)C(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1
",3.37212,0.6601238562,2.672105355077946
"C#CCOc1ccc(/C=C(\Sc2nc(C)n[nH]2)C(=O)[O-])cc1
",1.00822,0.492771117681,3.4811221164919672
"CC(C)S(=O)(=O)Cc1ccc(NC(=O)N2CCC(Cc3[nH+]ccn3C)CC2)cc1
",2.649,0.778228171401,3.2386238958802007
"C[C@H]([NH2+]CCn1cnnc1C1CC1)c1ccc([S@](C)=O)cc1
",1.2175,0.844422952819,4.337956012605049
"CC[NH+]1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
",0.26382,0.652202165187,3.360853977209618
"CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C)c1C
",3.67034,0.838971723169,2.014937333852977
"Cc1c(OC(=O)[C@@H](Cl)c2ccccc2)ccc2c1O/C(=C\c1ccccn1)C2=O
",4.8917199999999985,0.255830385942,3.0988085855823826
"O=C(NCc1ccco1)Nc1nnc(Cc2ccc(F)cc2)s1
",3.1827,0.740936084691,2.1711519428934665
"CC1(C)CC(NC(=O)CCc2ncc(-c3ccccc3)o2)CC(C)(C)[NH2+]1
",2.6734,0.86165235543,3.134380385143324
"Cc1cc([C@H](C)NC(=O)C(=O)Nc2ccccc2SC(F)F)c(C)o1
",4.02704,0.595315554198,2.9221608681819737
"OCCOc1ccc(I)cc1
",1.6623,0.848162756538,1.7816827184312238
"COc1ccc(C(C)(C)C(=O)N2CC[C@H](C(N)=O)c3ccccc32)cc1
",2.9786,0.910195979141,2.817338329613788
"Cc1c(N[C@H](C)C(C)C)cccc1C(=O)N[C@@H]1CCc2ncc([N+](=O)[O-])cc2C1
",4.041919999999998,0.546654958554,3.3056041588253735
"COC(=O)c1nn(C[NH+](C)CCc2ccc(F)cc2)c(=O)c2noc(C)c12
",0.33352,0.638944903521,3.788741648141997
"COc1ccc(CN2C(=O)c3ccccc3C[C@@]2(C)C(=O)NC2CCCCC2)cc1
",4.1013,0.7827251106640001,2.7105205741405545
"CC1CCN(C(=O)c2ccc(NC(=O)N[C@H](C)CO)cc2)CC1
",2.061,0.79789055078,2.379267843893192
"O=C([O-])CN1C[C@@]2([N+](=O)[O-])C[C@]([N+](=O)[O-])(CC=C2Cl)C1
",-1.0006,0.504917608435,5.550677412234856
"CCOc1cc([C@@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC
",2.5465,0.638276521548,3.2391004438609032
"COc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3[C@H]4CC[C@H](C4)[C@H]32)cc1[N+](=O)[O-]
",3.2634,0.621051692135,4.7788223488500075
"CO[C@@H](C)C(=O)O[C@H](C)c1ccc(C)c([N+](=O)[O-])c1
",2.54232,0.464233143411,3.0567497577517413
"C=C1S/C(=N/c2cccc(C)c2)NC1(C)C
",3.61122,0.77922842809,3.2963579159077727
"[NH3+]C1(C(=O)N2[C@H]3CCCC[C@H]3CC[C@@H]2C(=O)[O-])CC1
",-0.9394,0.7338837564309999,4.536286446309981
"Cc1nc(C)c([C@H](C)NC(=O)CCC(=O)c2ccc(Cl)cc2)s1
",4.25364,0.759893512281,2.587678008728357
"COCCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc(C)c1C
",2.9333400000000003,0.769219018487,3.0281535775856745
"CC(C)c1cccc2c1OCC[C@H]2[NH2+][C@@H]1CC(=O)N(C2CC2)C1
",1.9603,0.928188666964,4.248244468857863
"Cc1cccc(-c2cc(C(=O)N(C)C(C)C)no2)c1
",3.13042,0.838037003028,2.1688998310984804
"CC[C@@H](C)N(C)C(=O)c1csc(-c2ccc(C)cc2)n1
",3.98902,0.8221480051719999,2.549420264912195
"CCOc1ccc2nc(N[C@@H](C)c3ccc(C)o3)sc2c1
",4.76952,0.7046978123119999,2.7152836144284507
"C[C@@H]1C[C@@H](C)CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C1
",4.3700800000000015,0.7431789819050001,3.2594135910679216
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(NC(=O)C2CC2)cc1
",3.2364,0.6998926379479999,3.3076826281411567
"CCNC(=O)Cn1cc(Br)cn1
",0.7817,0.850373074413,2.2348310718973483
"Cc1cc(C(=O)NCc2nc3c(C)cccc3[nH]2)[nH]n1
",1.83284,0.682236258694,2.5688242974157305
"Cc1cc(C)c(NC(=O)CCc2c[nH]c3c(C)cccc23)c(Cl)n1
",4.71286,0.644967052945,2.3730596696616595
"COc1cccc([C@H]2CCN(c3cc(C4CC[NH2+]CC4)ncn3)C2)c1OC
",1.9285,0.8775869394050001,3.78094821484112
"CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C2CC2)c1
",1.7712,0.7895558650200001,2.032494994058542
"c1ccc2cc(C3OCCCO3)ccc2c1
",3.2753,0.712781564408,1.985057129194484
"CCOc1ccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCC(O)CC2)cc1
",1.3157,0.572418235312,2.956960750992959
"CCC[NH+](Cc1cccc(F)c1)CC1CC[NH2+]CC1
",0.594,0.766321395413,5.019152573884435
"CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2Cl)c2c(n(C)c(=O)n(C)c2=O)N1
",3.4214,0.704744716599,3.1132738344267814
"CC[C@@H]1CCN(C(=O)c2cnc3ccc(C)cn23)C1
",2.5148200000000003,0.8275675907529999,2.8213468862387483
"c1cnc(N2CCN(CCC[NH2+]Cc3cccc4cccnc34)CC2)nc1
",1.3005,0.648644494367,2.9703550216670824
"COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1
",4.8112,0.434995368299,2.3094768617593324
"COCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2cccc(N(C)C)c2)C1
",1.7559,0.8026653232790001,2.9090940437149038
"CC(C)C(=O)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl
",4.1158,0.61069954182,2.1420628891670384
"CC(C)(C#N)c1ccc(NC(=O)c2scnc2C2CC2)cc1
",4.0739800000000015,0.890901123972,2.6260277708059245
"CN(C)S(=O)(=O)Nc1ccccc1COc1ccccc1
",2.4839,0.890926991683,1.8892449242131344
"O=c1c(C(F)(F)F)cccn1CCc1ccc([N+](=O)[O-])cc1
",3.018,0.636738172337,2.1573464341098347
"Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)C2)n1
",4.3414199999999985,0.7254728052320001,2.9303558895946034
"COc1cccc2cc([C@@H](C)NC(=O)CC(C)C)oc12
",3.6647,0.881207325112,2.577963481695411
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)NC(=O)CS3)C1
",0.5262,0.776161973602,4.066198444366835
"Cc1nc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n(C2CCCC2)c1C
",5.35606,0.648844913285,2.587342951002123
"C[C@H]1CN(c2ccccc2C[NH+](CCS(C)(=O)=O)C2CC2)C[C@H](C)O1
",0.8921,0.789625130707,4.353935638884924
"COc1ccc(C2=NN[C@@H](c3cccs3)C2)cc1
",3.1954,0.903329783122,2.8073161747051785
"CC(=O)NC(C)(C)c1noc(CCc2nc3ccccc3s2)n1
",2.8357,0.7723625050220001,2.5852983528554905
"Nc1nonc1C(=O)N/N=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12
",3.0721,0.39406571282,2.455824638679756
"O=C(Nc1ccc(-n2ccnc2)cc1)c1cc2sccc2n1C1CCCC1
",5.2559,0.509285421677,2.5124694233764835
"COc1ccccc1[C@H]1CNC(=[NH2+])N1c1cccc(Br)c1
",1.7237,0.896045675,3.2289805375053757
"Cc1nc(C)c([C@H](C)[NH+](C)Cc2cnc(CC(C)C)s2)s1
",3.19084,0.871316755784,4.449177503485305
"COc1ccc([C@@H](C)N(C)C(=O)N[C@H](C)Cn2cc[nH+]c2)cc1
",2.1019,0.890320412558,3.943343241047213
"COc1cccc2c(C)cc(S[C@H](C)C(=O)Nc3ccc(C(=O)[O-])cc3)nc12
",3.03462,0.638112445525,2.9357129824459283
"Cc1c([C@H](C)NC(=O)c2cc3c(ccc4ccccc43)[nH]2)cnn1C
",3.85402,0.5793588998470001,2.7160719669009854
"O=C1[C@H](c2ccccc2)S/C(=N\S(=O)(=O)c2cccs2)N1c1ccccc1
",4.3141,0.611426599355,2.916163352284008
"O=C(c1ccnc(OC2CCC2)c1)N1CC[C@H](Oc2cc[nH+]cc2)C1
",2.1205,0.8393677160330001,3.722074012048584
"Cc1cncc(NC(=O)c2ccc([S@@](C)=O)cc2)c1
",2.3797200000000003,0.935041201307,2.6188658025425706
"C[C@H](NC(=O)CSc1nc2ccccc2o1)C(=O)N1CCCCC1
",2.4371,0.840771431981,2.599908450160214
"CCCc1nc2ccc(CCC(=O)Nc3cccc(SC)c3)cc2[nH]1
",4.8086,0.573119840619,2.1817339284843342
"CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1
",1.53,0.586376172097,3.9272291945861992
"CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1C
",3.16532,0.834997214699,1.9916465037430664
"CCn1ccc(C(=O)Nc2cccc(NC(C)=O)c2)n1
",2.1137,0.898123448189,1.919560575611218
"Cn1nccc1-c1ccccc1N
",1.6693,0.671944870604,2.100711267680344
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NC[C@H](CC(C)C)[NH+](C)C
",-0.69238,0.627112912419,3.9266545562280575
"CCNc1cc(C(F)(F)F)ccc1Cl
",3.7906,0.780224013637,1.9006165524281045
"COc1cc(OC)cc([C@H](Br)[C@H](C)c2ccncc2)c1
",4.3385,0.7295981986839999,3.059840554673607
"C[C@H](CS(C)(=O)=O)NC(=O)NCc1ccccc1OC(C)(C)C
",2.0962,0.832373761742,2.7196514189247183
"COc1cc(OC)c2[nH]c(C)c(C[NH+]3CCCCCC3)c(=O)c2c1
",1.81262,0.904607905936,3.54818235150133
"CN(CC(C)(C)C(=O)NN)C1CC[NH+](C)CC1
",-1.3886,0.342264113542,4.394565043379019
"C[C@H]([NH2+]Cc1ccnc2[nH]ccc12)c1ccc(NC(=O)C2CC2)cc1
",2.736,0.644534931243,3.4637639224806165
"COC(=O)c1ccccc1N(C)C(=O)[C@H](C)N1C(=O)c2ccccc2S1(=O)=O
",1.6692,0.727254517281,2.9802136520192684
"COc1nc(OC)nc(N2[C@H]3C[C@H](C#N)[C@@H]2C=CC3=O)n1
",0.11478,0.7924134035529999,4.914835906354696
"COc1cc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc(OC)c1
",3.4846,0.62222136269,2.286497181771354
"CCCN1CCO[C@H](c2nc(C)cc(C[C@@H](C)[NH3+])n2)C1
",0.74122,0.877845534612,3.9489070381900913
"C=CCNC(=S)NNC(=O)/C=C/c1ccco1
",0.9741,0.326622288091,2.6366829279944017
"COc1ccc(Br)cc1/C=C/C=O
",2.6698,0.597905202822,2.2432974423165177
"CCOc1ccccc1N1C[C@H](C(=O)OC2CCCCC2)CC1=O
",3.3141,0.763071203336,2.5874609585214148
"COc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1c(C)noc1C)CC2
",1.51404,0.700556994068,2.492923344111293
"CC(C)[C@@H]1CC[C@H](C)CCN1C(=O)Nc1ccc2c(c1)COC2
",4.3953,0.841224667204,3.2173216286211765
"O=C(/C=C/c1ccco1)N1CCC[C@H](c2nc3ccccc3o2)C1
",3.8402,0.6658704816040001,2.84163598325174
"C[C@@H](NC(=O)COc1ccccc1C(F)(F)F)C(N)=O
",1.0742,0.862291211837,2.447692596354337
"NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)Cc2cccc(F)c2)C1
",3.767,0.6265281624710001,2.9313505992684714
"c1ccc(Cn2nnnc2CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
",0.3508,0.666553071197,3.2649869374363454
"Cc1ccc([C@H](C)NC(=O)NCCCn2nc3n(c2=O)CCCC3)o1
",1.73302,0.784262954341,3.046716170584625
"CC1(C)CC(NC(=O)N2CCC[C@@H]2C[C@@H](O)c2ccccc2)CC(C)(C)[NH2+]1
",2.5671,0.75640815565,3.972717237603709
"C[C@H](CCCO)NC(=O)c1cccnc1
",0.9724,0.768537694051,2.356529596316681
"OCC(CO)Nc1ncc(Cl)cc1F
",0.6392,0.709612733754,2.5568235006718947
"Cc1c(F)cc(N)cc1S(=O)(=O)N(C)[C@@H]1CCCC[C@@H]1C
",2.91552,0.865079291672,3.236538984109944
"C#CCOc1ccccc1CN1CCO[C@@H]2CCCC[C@@H]21
",2.842,0.7884523908050001,3.1379010897462427
"C[NH2+][C@H]1CCN(c2cc(C(F)(F)F)ccc2F)[C@@H](C)[C@@H]1C
",2.641,0.829946116382,4.2696615754576985
"Cc1noc(C)c1N(C)C(=O)CCn1c(C)csc1=O
",1.87616,0.868790030261,2.78997989795554
"Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+]3CCC(Cc4ccccc4)CC3)cc2c1
",3.87354,0.410131418046,3.9358577078467487
"CN(CCc1ccc(F)cc1)C(=O)/C=C/c1ccccc1
",3.54,0.750490687586,1.8505197742783217
"C[C@@H]1CCC[NH+](CC(=O)Nc2nc3ccccc3s2)C1
",1.5496,0.909098132785,4.0814794425099095
"CC(C)[C@](C)(C#N)NS(=O)(=O)/C=C/c1ccccc1Cl
",3.16838,0.894625573684,3.1440417980959925
"C[C@@H](Sc1ccc(O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
",4.8183,0.7492184677279999,2.306700007001396
"S=C(NCc1ccco1)N1CCC(c2nc3ccccc3s2)CC1
",4.1434,0.6861191034280001,2.3352484052901272
"CC(C)N(C)C(=O)[C@H](C)c1ccc(Cl)c(Cl)c1
",3.9637,0.788326585762,2.639778743669005
"Cc1cccc(OCC[NH+](C)CCCO)c1
",0.27092,0.713548201058,3.733079238575384
"CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccc(-c2nc[nH]n2)cc1
",0.1651,0.8147044017749999,4.05273036270037
"CC[C@@H](C)NC(=O)[C@H](C)[NH2+]Cc1ccc(Cl)cc1
",1.7066,0.8178407083820001,3.6849111036414315
"C#CCCN1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)CC1
",1.5852,0.822307667816,2.72425256038302
"COc1cccc2ccc(C[NH+]3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@H]4C3)nc12
",2.25932,0.719079285132,4.6320788835689015
"CCc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1
",4.20242,0.856663485236,2.3509729884146817
"Cc1cccc(C(=O)OCCCc2cccnc2)c1
",3.17962,0.599392974005,1.7536265659021382
"Cc1ccccc1-n1nc2c(c1NC(=O)Cc1ccc(F)cc1)C[S@@](=O)C2
",3.26332,0.7397566218889999,2.9558482135765605
"CC(C)Oc1cccc(C[NH2+]Cc2ccc(Cl)o2)c1
",2.9838,0.8746079949299999,3.275302789678362
"CN(CCOc1ccccc1)C(=O)c1ccc(F)cc1
",2.9767,0.8295986219920001,1.5974121516667417
"Clc1ccc(-c2n[nH]c3c2oc2ccccc23)cc1
",4.6295,0.522568669184,2.2172162512168256
"O=Cc1n[nH]c2cc(O)cc(Br)c12
",1.8435,0.753312877835,3.1486628269319024
"O=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCCC3)N1
",4.0698,0.809994400764,2.6778421071867573
"CCCCNC(=O)N1CCC[C@@H]1[C@H]1CCC[C@@H]1O
",2.1215,0.757939712395,3.2402161379663776
"Clc1c2c(nc3ncccc13)CCC2
",2.7719,0.655872062596,2.390640060363808
"CC(C)OC1CCC([NH2+][C@H](C)c2ccc3c(c2)C(C)(C)C(=O)N3)CC1
",3.2769,0.845916164737,4.060225210106035
"CCC[C@@H]1C[C@H]1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
",2.4475,0.781178616188,3.2127451767456723
"Cc1ccc(-c2ccc(CCC(=O)Nc3cccc(F)c3)o2)cc1
",4.96542,0.68999559014,1.8646321350936963
"Cc1cccc(C(C)C)c1NC(=O)N(CC[NH+](C)C)Cc1cccc(F)c1
",3.43612,0.751571678948,2.9349970637091225
"COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(C)nn32)cc1
",3.52272,0.712341433194,2.8995123463512527
"Cc1cc(C)n(-c2ccccc2NC(=O)CCc2c[nH]c3ccccc23)n1
",4.54174,0.525837014192,2.1082164943823987
"N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)C1CCCCC1
",3.9316,0.380604487779,2.3781080272118302
"Cc1ccc(-n2cnnc2SC[C@@H](O)CN2C[C@@H](C)O[C@H](C)C2)cc1Cl
",2.79132,0.7526837359540001,3.5380560738735056
"COCC[NH2+]CC(=O)N[C@H]1CCC[C@H]1C#N
",-0.99532,0.599213952211,4.484790212652481
"O=C(COc1cccc2ccccc12)NNC(=O)c1ccc(F)cc1
",2.8189,0.714230874618,1.7517993130997205
"COc1ccccc1CC(=O)NCc1nc(C)sc1C
",2.62744,0.917741509337,2.1689594767101177
"NC(=O)c1ccccc1NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21
",2.2871,0.548402490982,2.0806881592535653
"O=C(c1ccccc1)N1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3c[nH]cn3)CC1)C2=O
",0.1838,0.609222488724,4.0834345403624415
"O=C1CCc2cc(OCC[NH+]3CCC(OCc4ccccc4F)CC3)ccc2N1
",2.3533,0.752359795605,3.3634790391682845
"COc1ccc2c(ccn2C/C([O-])=N/c2nc([C@@H]3CCCO3)n[nH]2)c1
",1.71,0.567196198924,3.764507731753535
"Cc1ccc2c(c1)[C@H]([NH2+]CCNS(=O)(=O)c1ccn(C)c1)CCCO2
",1.08912,0.763508986065,3.8692420644091112
"O=[N+]([O-])c1cc(Cl)c(Cl)cc1NC1CC([O-])C1
",2.2048,0.679619704764,2.893365043379017
"O=Cc1sc(N2CCCCC2)nc1-c1cccs1
",3.6744,0.781329153529,2.5244525812894465
"Cc1c(CC(=O)NC[C@H]2CCCOC2)c2c(n1Cc1ccccc1)CCCC2=O
",3.44912,0.799087354042,2.969024585847178
"O=C([O-])C1=C([O-])[NH+](c2ccc3c(c2)OCCO3)CC1
",-2.3003,0.686384147132,4.750313552905414
"CC(=O)Nc1ccc(C(=S)NCc2ccco2)cc1
",2.7033,0.8379152491699999,2.0536335589091337
"COCCCNC(=O)c1cccc(-c2cnc(N3CCCCC3)nc2)c1
",2.9002,0.768170299782,2.0983408254960505
"O=C(Nc1ccccc1N1CCCC1)c1cccc(-n2cnnn2)c1
",2.5148,0.79217027816,2.0532252486506533
"C[NH2+][C@H](CC(=O)[O-])c1cccc(C2CC2)c1
",-0.0617,0.776482731633,4.106893504309648
"CCNC(=O)CN1CCN([C@@H]2CCN(c3c(F)cccc3F)C2=O)CC1
",0.8238,0.8520281038249999,2.8879508954725885
"COC(=O)CCC(=O)Nc1cc(Cl)ccc1N1CCCCC1
",3.222,0.8317688215469999,1.8868603298914728
"Cc1cccc2c(C(=O)N(C)C(C)C)cc(-c3cnc(-c4cccnc4)nc3)nc12
",4.5426199999999985,0.483196881843,2.4837781051363805
"CCN(C)C(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1
",3.4338,0.7551619804999999,2.8035284410414025
"O=S(=O)(N[C@@H](c1ccc2c(c1)CCC2)c1cccs1)c1ccc2c(c1)OCCO2
",4.0759,0.641876652985,2.8688235580514436
"CC[C@@H](C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
",1.3258,0.8264543796230001,2.8272039015855004
"CO[C@@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]31C
",2.7665,0.4969908196060001,5.233606991811258
"CCOc1ccc(-c2n[nH]cc2C=O)cc1Cl
",2.9413,0.841401890395,2.6448694664559405
"O=C(/C=C/c1ccnc2ccccc12)c1cccs1
",4.1924,0.5040279477399999,2.1412997677003407
"CN1CCc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCCC3)c2C1
",5.14048,0.600636982113,2.6293427369703557
"CCCc1noc([C@H](C(=O)OCC)c2ccccc2Br)n1
",3.4796,0.727870525589,2.978800407127279
"COc1cc(CN(C)[C@@H](C)c2cccc(O)c2)c([N+](=O)[O-])cc1O
",3.2076,0.61331736536,2.8263803719507963
"CCOCC(=O)NNC(=O)[C@H]1C[C@@H]1c1ccccc1
",0.974,0.7882748578919999,2.767514270572254
"CN1N=C(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)CCC1=O
",-0.4751,0.782003411109,3.1137095050291927
"C[C@H]([NH3+])C(C)(C)C[NH+](C)CC1CCC1
",-0.0422,0.642548060874,5.3886715537655165
"CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cn(C)c3ccccc23)SC1=S
",2.2511,0.543786381151,3.3990344834599417
"Cc1ccc(-c2csc(NC(=O)CSC3=NCCS3)n2)cc1C
",4.20144,0.849363616384,2.486185227519288
"COC1CCN([C@H]2CCC[C@H]([NH3+])C2)CC1
",0.6503,0.744695249455,3.88935825503472
"COc1cc([N+](=O)[O-])ccc1OCC(=O)c1c[nH]c2ccccc12
",3.3464,0.417806723165,2.0180153831755376
"Cc1ccoc1C[NH2+][C@@H]1CCCn2c(C)nnc21
",1.08644,0.894484315704,4.3097971951361265
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2ccc3nnnn3c2)cc1
",0.9848,0.734666193299,3.1317642698009536
"CO[C@@H](CNC(=O)N[C@H]1CCc2ccccc21)c1ccc(F)cc1
",3.4999,0.8626058379539999,2.8783404944714235
"CC(=O)N1CCCc2cc(NC(=O)N(C)C[C@@H]3CCOC3)ccc21
",2.4859,0.924595525537,2.8271528432351687
"CCc1nn(C)c2c1[nH]c(=S)n2[C@H]1CCC[C@@H](CC)C1
",4.13609,0.830563823617,3.784592752475806
"Cc1cc(C)cc(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1
",2.94904,0.502831477699,2.569519142909593
"C=C(C)CN(CC)C(=O)NCc1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1
",3.4034,0.7438866702760001,3.058751226767809
"Cc1nn2c3c(cnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](c1ccco1)C3
",4.34952,0.5101801457890001,3.0732674942958433
"CC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(C(C)C)C2)C[C@@H]1[NH+](C)C
",-0.3752,0.7971341787630001,4.459240146886272
"C[C@@H](CCc1cccc(F)c1)C(=O)N(C)CCc1cccs1
",4.157,0.7212867174959999,2.6908430534162893
"C[C@@H](N[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCOCC1
",1.9912,0.900542952671,3.07760992590955
"CCC(=O)c1ccc(OC[C@H](O)CN2CCO[C@H](C)C2)cc1
",1.7397,0.783561440225,2.8563929853097636
"COc1cccc(CN2CCC[C@@H]2c2nncn2C)c1OC(F)F
",2.7622,0.806077380596,3.061444019705757
"Cc1onc(-c2ccncc2)c1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1
",2.76972,0.7290451295360001,2.2270814050377084
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@H]([NH+]2CCC(C)(C)CC2)C1
",-1.2957,0.7117490471100001,6.002311891669946
"COc1ccc(CNC(=O)C[C@H](C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
",2.20322,0.69600721068,2.9612401249735822
"CCOC(=O)N[C@H]1CCC[NH+](C[C@H](C#N)CCC#N)C1
",0.22336,0.74554326998,4.925477981186199
"CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Sc2ccccn2)cc1
",5.2387,0.553797538507,3.0550858309333533
"COc1ccc(F)cc1S(=O)(=O)NC[C@H](O)c1ccc(N(C)C)cc1
",1.9122,0.7852539261139999,2.564531003928579
"COc1ccc(F)c(NC(=O)c2cccc(OC)c2F)c1
",3.2343,0.926276792451,1.8131672278592263
"Cc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2C)cc1
",5.13114,0.7194700599580001,1.8244710494944485
"CN(C(=O)CSc1nc2ccccc2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1
",0.6711,0.581470655785,2.806078721811719
"CNC(=O)c1cccc(OC(=O)c2cnc3ccc(C)cn23)c1
",2.22152,0.596159313308,2.2960841516720585
"COC(=O)c1cc(NC(=O)Cc2ccc3c(c2)OCO3)c(F)cc1F
",2.6613,0.856101926551,2.1264398076052142
"O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
",3.7738,0.3972204842580001,2.3474104630523858
"CCSCC[C@@H](C)NC(=O)C(=O)Nc1c(C)ccn(C)c1=O
",1.28012,0.616828156515,3.1869758414046814
"C[C@@H](C(=O)N[C@H](C)c1ccc(Br)cc1)c1cccs1
",4.4915,0.836180347094,2.8188966605093637
"CCO[C@H](C)c1noc(C[S@@](=O)Cc2c(C)cc(C)cc2C)n1
",3.54126,0.755288397911,3.623296675113148
"O=C(C[S@@](=O)Cc1ccccc1)N1CCN(C(=O)C2CC2)CC1
",1.0161,0.818911435929,2.6484293527689324
"O=C(C[S@@](=O)Cc1ncn(-c2ccccc2)n1)N(C1CCCC1)C1CC1
",2.4496,0.748332173499,3.2814384065368665
"C[C@@H](CC(=O)N1CCCCCC1)[NH2+]CC1(CO)COC1
",-0.2601,0.7306286381270001,3.8057400201569505
"CC[C@@H](NC(=O)NCc1ccc(Cn2ccnc2)cc1)c1ccc(C)cc1
",4.19032,0.635946024988,2.546169269443769
"CC[C@H]1CCC[C@@H]([C@@]2(O)CSCC(C)(C)C2)C1
",4.097,0.772485846433,4.221007257230829
"C[C@@H](CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[NH+](C)C
",-0.4456,0.7879700489139999,3.2791164015854983
"C[C@@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H](C)C1
",4.7743,0.536165077952,3.5196822048322742
"CCC1CCC(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1
",4.0155,0.8244801582960001,2.4747319449984047
"O=C(NCc1ccc(-n2cccn2)cc1)c1n[nH]c(=O)[nH]1
",0.2137,0.651890154356,2.52945522194541
"O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1
",1.12959,0.5736273376659999,3.1176437435868753
"Cn1c(CCNC(=O)C[C@@H]2CCCO2)nc2ccccc21
",1.8011,0.918490105618,2.5710125173288283
"Cc1nc(C)c(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)[nH]1
",2.06674,0.860820270471,2.698763516970116
"COc1cccc([C@H]2CC(c3ccc(C)cc3)=Nc3ncnn32)c1OC
",3.71762,0.700525295758,2.8565848680753265
"C[C@H]([NH2+][C@@H](CO)c1ccccc1F)c1ccc(N(C)C)cc1
",2.2497,0.8610635497069999,3.691850138627095
"COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CCCN3C(=O)c3cccs3)C2=O)cc1
",3.214,0.596090882214,2.8563930524876917
"N#Cc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1
",1.3106799999999998,0.84382704348,2.0968531648790645
"Cc1nc(C)c([C@@H](C)N(C)C(=O)NC[C@@H](C)c2ccc(F)cc2F)s1
",4.54424,0.805902265775,3.378905694491124
"O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
",2.3919,0.448256937969,2.5129701488043192
"CCC(=O)c1ccn(CCCC(=O)OC)c1
",2.0340000000000003,0.549982179754,2.368445328495186
"CCn1nccc1C(=O)Nc1nnc(-c2cccc(Br)c2)o1
",2.9678,0.763832150078,2.3888332472966467
"CC(C)N1C[C@H](C(=O)N2CCC[C@H](c3nc4ccc(F)cc4cc3C(N)=O)C2)CC1=O
",2.4357,0.8119618865549999,3.3730122029816805
"C[C@H](NC(=O)C(C)(C)c1cccc(F)c1)c1ccc(-c2cncnc2)cc1
",4.4377,0.697763808601,2.7347885469274207
"CC[C@H](C)N(C)C(=O)c1scnc1C
",2.32202,0.771125395413,2.979045195073036
"COC(=O)N1CC[C@H](Nc2ccc(C)cc2[N+](=O)[O-])C1
",2.1558200000000003,0.678920669049,2.5996037614156915
"COc1ccc(CN2CCC(N[C@H]3C[NH+](C(C)C)C[C@@H]3C)CC2)cc1F
",1.6999,0.8114980868709999,4.101452280406699
"COc1cc(CC[NH2+]C2CCN(c3nccs3)CC2)ccc1O
",1.6322,0.850060076425,3.276798326360745
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COCc1ccccc1Cl
",1.969,0.904512807355,2.9279033542639183
"CC(C)COCCNC(=O)c1cc(F)c(Cl)cc1Cl
",3.5349,0.629599557318,2.081584690130853
"CSCC(=O)NNC(=O)c1nn(-c2ccc(C)cc2)c2c1CCCC2
",2.18352,0.82421432594,2.375368245927456
"CNC(=O)NC(=O)[C@H](C)Sc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1
",4.188,0.554384889372,2.6701715571685387
"COc1ccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)cc1
",4.0024,0.397014562494,2.156383154418762
"Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1
",3.1867400000000004,0.721053593357,2.3973979421591256
"CCOc1ccc(NCc2cnc(-c3ccccc3)s2)cc1OC
",4.8295,0.639631874189,2.004165331462545
"CC[NH+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc([C@@]2(CC)CCC(=O)NC2=O)cc1
",-0.1071,0.395953182604,4.440753800950535
"COc1cccc([C@H]2CCCN2C(=O)[C@@H](C)CSC)c1
",3.3578,0.8178071228039999,2.9013836865417404
"CCc1nn(C)cc1C[NH2+]CC(=O)NCC(F)(F)F
",-0.2756,0.778329363703,3.727650753479268
"Cc1ccn2c(C[NH+]3C[C@@H]4CCCC[C@H]4C3)cnc2c1
",1.84762,0.8893709465790001,4.4646555248728985
"CC[C@@H](CCO)NC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1C
",3.29212,0.714578685425,2.9410819959985783
"Cc1cc(C)n(C[C@H](C)CNC(=O)Nc2ccc(OC3CCCC3)cc2)n1
",4.27914,0.7330301450550001,2.7294851766135237
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(F)ccc3O2)C1
",2.567,0.785534411148,3.3260037427115603
"COc1ncc([C@]2(O)CC[C@H]3C[NH+](Cc4ccc(C(C)C)cc4)C[C@H]32)c(OC)n1
",1.9297,0.782820702062,4.738259786811998
"COc1ccc(Br)cc1/C=C/C(=O)Nc1nc(C)cs1
",3.87452,0.821810124622,2.1691078283584697
"O=C(NCCn1cccc1)c1ccc(-n2cccn2)cc1
",2.1038,0.7810003001010001,2.1606212879259648
"COC(=O)c1ccc2nc(C)cc(NC(=O)c3ccc(OC)cc3)c2c1
",3.59072,0.709610708178,1.873401670707075
"Cc1ccc(C(=O)[C@H](C)Sc2nc(C)c(C)n2C2CCCC2)cc1
",5.28696,0.527762733178,2.6562178496510533
"CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C
",2.31484,0.8182374024950001,3.4644461256625965
"CN(Cc1ccc(Cl)s1)c1nc(Cl)ncc1F
",3.6204,0.7882668851350001,2.677852833886384
"Cc1ccc([C@@H]2[C@H](C)CCCN2Cc2n[nH]c(=O)[nH]2)cc1
",2.37962,0.910737478908,3.4029453577363182
"COc1ccc(OC)c([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)c1
",2.24718,0.775454019398,3.6455294196863863
"C[NH2+][C@H](C)c1ccnc(OCc2cccc(Cl)c2)c1
",2.5682,0.91022370575,3.3586956041874654
"CCOC(=O)C[C@H](C)[C@H]1CCCN(C(=O)c2ncccc2C(F)(F)F)C1
",3.5419,0.7245491445029999,3.2318010642542654
"CC[C@H](O)c1ccn(CCc2ccc3c(c2)CCO3)c1
",3.1091,0.8948055146870001,3.066327354374458
"CNC(=O)NCC(=O)N1CCC[C@H]1c1cccc(Br)c1
",2.0416,0.88881443718,2.6056147454316747
"NS(=O)(=O)c1ccc(CNc2ncnc3sc(-c4ccccc4)cc23)cc1
",3.6178,0.5231203024909999,2.1974886837315117
"COc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nn(C)c2C)c1
",3.4963800000000003,0.574213592262,2.387906569982144
"CC(C)[C@@H](O)CCNC(=O)NCc1ccc2ccccc2c1
",3.0460000000000003,0.7588956966760001,2.437206080711574
"COc1cccc2sc(NCC(=O)c3ccc([N+](=O)[O-])cc3)nc12
",3.5079,0.408533735922,2.1933565596461264
"O=C(Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@@H]1CCCc2ccccc21
",2.9798,0.621291687926,2.8031803916211206
"Cc1nn2c([C@@H]3CC[NH2+]C3)ccnc2c1C[NH+]1CCC(C(N)=O)CC1
",-1.6313799999999998,0.6590968995300001,5.164325460942155
"C[C@@H](c1cccnc1)[NH+]1CCC(N2CCNC2=O)CC1
",0.2151,0.849179950674,4.177146983021672
"CSc1cccc(NC(=O)N(C)CC(=O)Nc2cccc(Cl)c2)c1
",4.1643,0.753326595118,1.9931604733355976
"CN(CCNS(C)(=O)=O)c1ncccn1
",-0.5379999999999999,0.764783225664,2.4602456891603897
"CC(C)(C)OC(=O)NCc1ccc(CC[NH3+])cc1
",1.4957,0.8594932646,2.4560666033859513
"Cc1occc1C(=O)NCC(=O)NCCOc1ccc(C#N)cc1
",1.3847,0.755693562247,2.133600224804498
"N#Cc1nc(N2CCC(OC[C@H]3CCCO3)CC2)ccc1Cl
",2.77108,0.84822986645,3.0541269088753467
"Cc1cc(S(N)(=O)=O)cc(NC(=O)CCCC2CCCC2)c1C
",3.2498400000000003,0.82063487532,2.1598518608859223
"CCN(Cc1ccccc1)C(=O)CN1CCC(=O)Nc2cc(F)ccc21
",3.023,0.8872404612520001,2.246128034162206
"Cc1ccc(COc2ccc(CN3CCOC4(CCOCC4)C3)cc2)cc1
",3.95542,0.7731047274259999,2.709931148141996
"COc1ccc(OC)c(CN2CCN(c3nc(C)nc4c3CC[NH2+]C4)CC2)c1
",0.74392,0.834341720389,3.089491305346425
"Cc1cccc(-n2c(C)nnc2SCc2nc(-c3cccs3)no2)c1
",4.28794,0.468841966634,2.3791812677888657
"O=S(=O)(c1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)ccc2c1)N1CCCC1
",3.9993,0.572618081297,2.188894472833168
"COCC[NH+]1CCN(CC(=O)N(C)Cc2ccccc2)C[C@H]1C
",-0.1196,0.7848434395270001,3.946634764715852
"CCN(CC)C(=O)c1cccc(NC(=O)N[C@@H]2C[C@](C)(OC)C2(C)C)c1
",3.4937,0.7964541871690001,3.3606492487458315
"CCCCCNS(=O)(=O)c1ccc(N2C(=O)CCCC2=O)cc1
",2.1986,0.611857439588,2.050304436435372
"CCn1nc(C)cc1CC(=O)[C@@H]1CN2CCC[C@@H]2CO1
",1.18622,0.839372579668,3.6193735650842487
"O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(c2ncccn2)CC1
",0.302,0.743721457477,2.2093450765081957
"Cc1ccc2c(c1)N(C(=O)Cn1cnc3c(-c4ccc(F)cc4)nsc3c1=O)CCO2
",3.39312,0.48235703709,2.6463209896871
"CC1CC(NC(=O)[C@H]2C[C@H]2c2cccc(Cl)c2)C1
",3.3582,0.87348740547,2.8832482402191406
"Nc1c(C(=O)NC[C@@H]2CCCO2)sc(=S)n1-c1ccc(F)c(Cl)c1
",3.55179,0.7681874000040001,3.0090963800758512
"COc1nc(C)cc(=O)n1CCC[NH2+]C(C)C
",-0.07778,0.729098818949,3.669752869465975
"Cc1cc(CS(=O)(=O)[C@@H](C)CC(=O)[O-])c2ccccc2n1
",0.98652,0.833406547515,3.2215021569385733
"C[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)n1C)c1ccc(F)cc1
",4.1183,0.60652121255,2.8351920038603
"COc1ccc(NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2C)cc1Cl
",4.04012,0.591539068908,2.26126312039472
"COc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)c(OC)c1
",3.81832,0.773116605413,2.1485442032096085
"CC1(C)C(C[NH2+]Cc2cc(F)ccc2F)C1(C)C
",2.7104,0.8466056610029999,3.4981110070066435
"Cc1cc([C@H](O)c2occc2C)c(F)cc1F
",3.25634,0.856528856367,3.0325944019237934
"O=C1N[C@@H](C(=O)Nc2cc(F)ccc2OCC(F)(F)F)CS1
",2.5303,0.826833842387,2.987504120413808
"O=C([O-])C[NH+](CC(F)(F)F)[C@H]1CCCC[C@H]1O
",-1.513,0.6795264559630001,5.249897339063889
"C[C@@H](Nc1ccc(O)cc1[N+](=O)[O-])c1cc(F)ccc1O
",3.3182,0.448049367007,2.657740213618736
"Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)NCc1ccncc1
",3.00382,0.752777874169,2.088706412540583
"Cn1cc(C(=O)N2CCCCC2)c(-c2ccc3c(c2)OCCCO3)n1
",2.8745,0.836215092526,2.289433533331541
"C[C@H](OC(=O)c1cccc(O)c1)C(=O)N1CCNC1=O
",0.4893,0.8002954733650001,2.6457441809961106
"CCc1cc(CNC(=O)N2CC[C@@H](OCCC(C)C)C2)on1
",2.5836,0.8382930841339999,2.9841760558976773
"CC(C)[C@@H]1CCCC[C@H]1[NH2+]CC[C@@H](C)[S@](C)=O
",1.9217,0.782240375695,5.14120230690782
"Cc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
",4.72972,0.473623758712,3.3548459148125516
"Cc1ccc(S[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)cc1
",2.19952,0.8699578624250001,2.7513475858530296
"COC(=O)Cn1cnc(NC(=O)c2cc(C)c(Br)cc2C)n1
",2.0827400000000003,0.8402394911929999,2.4296518187252167
"C#CCN(CC(=O)N(Cc1ccc(C)o1)C1CC1)[C@H]1CCS(=O)(=O)C1
",1.2013200000000002,0.688467397049,3.367987751912056
"COc1cc(NCCN[C@H]2C[C@H](C)[NH+](C)C2)cc(OC)c1
",0.3808,0.65047544718,4.192806998255241
"CC/[NH+]=C(\NCc1ccc(O)c(F)c1)NCc1ccnn1C
",-0.3993,0.464545294988,3.32781169465574
"COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC
",3.1916,0.683351422868,3.0774124993014578
"CC(C)C[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",3.7199,0.465680313264,3.563538625423764
"C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1c2cccn2CC(=O)N1Cc1cccs1
",3.3280000000000003,0.8800580241120001,3.6947119389946863
"Cc1ccc(-c2nc(COc3ccc(Cl)cc3C)n[nH]2)cc1
",4.32094,0.747622766718,2.160995884659286
"C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N[C@@H]1CCCC[C@H]1C
",3.7087,0.7840193066079999,3.4987829777496136
"CC1(C)CCSC[C@@H]1[NH+]1CCNC(=O)[C@@H]1CC(=O)[O-]
",-1.9586,0.67113612397,5.678761890096962
"O=S(=O)(/N=C(\[O-])[C@@H]1CCCC[C@@H]1C(F)(F)F)c1ccc(Cl)s1
",3.2177,0.592929274938,3.9559016785847767
"Cc1ccccc1-c1nnc(CSc2ncc[nH]2)o1
",3.06042,0.730569611918,2.4494038885794627
"CCc1nnsc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",2.9899,0.557421220982,2.5084734787285967
"CC(=O)NCCNC(=O)N[C@H](C)c1ccc(C)o1
",1.0843200000000002,0.695767412533,2.6424349804277565
"O=C(COc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1Cl
",5.0297,0.7925109893340001,1.8189419707760308
"CCC1(CC)CC[NH+](C[C@@H]2CC[C@H](C[NH2+]C)O2)C1
",-0.1778,0.7005850315719999,5.901563649278597
"CC[C@@H]([NH3+])[C@@H](C)Sc1ccncc1
",1.5827,0.7511983551549999,4.103034564236052
"CC(=O)c1cccc(NC(=O)CNc2cccc3c2OCCO3)c1
",2.7110000000000003,0.82246370748,2.1145812989732957
"CC[C@H](Cc1ccc(C)cc1)NC(=O)Cn1cnc2c(cnn2C)c1=O
",1.57592,0.735905263934,2.7452899892555163
"Cc1ncccc1NC(=O)/C=C(/c1ccccc1)C(F)(F)F
",3.97442,0.8414693129180001,2.3149092336054213
"C[C@H](NC(=O)c1cnn(-c2ccccc2)n1)[C@@H]1CCCO1
",1.5646,0.934307760234,3.092451108051576
"COc1ccc(Cc2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n2N)cc1
",2.2835,0.4465248036590001,2.7997467745217555
"CC(C)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(=O)[O-]
",0.7711,0.831873345325,3.699493757751743
"C#CCOc1ccc(F)cc1NC(=O)[C@@H](C)Sc1ccccn1
",3.352,0.6395919553880001,2.731154796555914
"Cc1cc(NCC(=O)[O-])c2cc(S(=O)(=O)N(C)C)ccc2[nH+]1
",-0.62558,0.822577579498,3.788465208555727
"CCn1c(SCC(=O)NCc2ccccc2F)nnc1-c1ccco1
",3.1056,0.647265505157,2.1680204669458742
"C[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1
",4.4115,0.7111797725560001,2.7648319959985788
"O=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Cl)cc1
",4.0209,0.660350923431,1.958481048936166
"O=C(c1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1
",4.2736,0.679055423496,2.312123706212624
"C[C@H]([NH2+][C@H]1CCCCC[C@@H]1CO)C1CCOCC1
",1.3061,0.7534114816449999,4.3697499701974944
"C[C@H](c1nc(-c2cccs2)no1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2
",3.8562,0.607863842405,3.2498473212977803
"CCOC[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2CC)C1
",2.4626,0.8480371949609999,2.6381618971476293
"N#Cc1cccc(NC(=O)C(=O)NCCCSc2ccccc2)c1
",2.79538,0.478591107632,2.0444455130201185
"O=C(C[C@H]1CCC[NH2+]1)c1ccc(-c2ccccc2)cc1
",2.6522,0.845017829279,3.2658159979926733
"CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cc2c([nH]c1=O)CCCCC2
",1.2404,0.809568302615,3.1956846693984686
"Cc1cnccc1C(=O)NCc1ccc[nH+]c1N(C)CCc1ccccn1
",2.20802,0.701363370135,3.18846501509246
"CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1F
",3.94,0.742493880395,2.549106995998578
"CC(C)c1cc(C(=O)Nc2ccc(N3C(=O)CCCC3=O)cc2)n(C)n1
",2.8393,0.849810700513,2.3390391048482755
"COCC[C@@H](O)[C@H]1CCc2cccnc21
",1.5088,0.821175108322,3.3513256968951843
"CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O
",1.8698,0.8165465489239999,2.712424729749273
"CCn1ncc2c(C(=O)N[C@@H](C)c3c(C)noc3C)cc(-c3ccccc3)nc21
",4.21404,0.530435909363,2.9159762476000584
"CC1(C)CCN(C(=O)N[C@](C)(C(=O)[O-])c2ccccc2)C1
",1.0932,0.917093556942,3.2433426427685315
"Cc1ccc(Cn2c(=O)n(-c3ccc(CC(=O)NC4CC4)cc3)c(=O)c3ccccc32)cc1
",3.33022,0.491843057569,2.123165267984044
"CS(=O)(=O)NCCC[NH+]1CCC[C@H]1[C@@H](C#N)c1ccccc1
",0.28038,0.72500710551,4.621402451879073
"CSCC[C@H](C)NC(=O)NC[C@@H](O)c1c(Cl)cccc1Cl
",3.4676,0.689719583509,3.1285604994367224
"C#CCN1CCN(C(=O)N[C@@H](C)c2cc3cccc(OCC)c3o2)CC1
",2.8529,0.832051319751,2.9508564689069274
"S=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
",5.7143,0.507494621154,2.3129716472267656
"CC[C@@](C)(NC(=O)[C@H]1Cc2[nH]c[nH+]c2CN1)C(=O)[O-]
",-2.1221,0.613771617236,5.247448491479553
"O=C1[C@H]2C[C@H]2C(=O)N1CCOCCS
",-0.0623,0.408716567231,3.4029029147122625
"O[C@@H](c1ccc(F)cc1)C1CC[NH+](Cc2ccc(OC(F)F)c(F)c2)CC1
",3.0947,0.7415713031800001,3.839677008465883
"COCCOC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12
",2.6259,0.544985624016,2.3654560713414767
"CC(C)c1ocnc1CN(CC#N)C1CCCC1
",3.06618,0.741412836909,3.117382846806395
"COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N(C)Cc2ncnn2C)cc1
",1.0002,0.757490868098,2.876319098844558
"O=C([O-])COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
",2.3744,0.907768536352,2.083503685055611
"COC(=O)C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccccc1
",2.752,0.607104999908,2.5123033861859234
"Cc1ccc(NC(=O)CCc2cccc(F)c2)cc1NS(=O)(=O)c1ccccc1
",4.50622,0.573514390832,1.8793592930034018
"COc1cccc(CC(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1
",2.4976,0.595684076996,3.4444144976550226
"Cc1ccc2c(c1)c1c3n2CC[NH+](CCC#N)[C@@H]3CCC1
",2.1393,0.901323709798,4.5247131509267335
"CC1CCC(NC(=O)[C@@H](C)Sc2nc3ccsc3c(=O)n2C)CC1
",3.1705,0.658117021853,2.8832224420735564
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)c(F)c2)cc1
",3.06502,0.876111978754,2.3791690988445584
"O[C@H](C[NH2+][C@H]1CCCc2ccccc21)COc1ccc2ccccc2c1
",3.2205,0.707344691696,3.5350057722223545
"N#Cc1ccc(Cc2cnc(N)s2)cc1
",2.18778,0.837310547903,2.2700597735445243
"C[C@H](Sc1nnc(-c2ccco2)o1)c1nc2ccccc2c(=O)[nH]1
",3.4194,0.556737625047,3.002014116667618
"CC1CC(NS(=O)(=O)c2ccc(F)cc2Cl)C1
",2.5559,0.921022209319,2.1588419664559417
"CC(C)([C@H](O)c1cccc(Cl)c1Cl)[NH+]1CCCC1
",2.4841,0.876888330154,4.284529485922262
"CSCc1ccnc(NC[C@H]2CCS(=O)(=O)C2)c1
",1.7912,0.900420647517,3.066804469761953
"CCCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)C(C)C)CC1
",2.51422,0.753509077262,2.6764221040935112
"COC(=O)CN(Cc1ccc(Cl)cc1)C1CCSCC1
",3.2106,0.7689051322239999,2.2991838115857703
"CC[NH+]1CCC[C@H]([C@@H](C)Nc2ccc(C)cc2)C1
",2.11022,0.836189497818,4.314503920771808
"C[C@@H](N[C@@H]1CC(=O)N(C2CC2)C1)c1ccccc1C(F)(F)F
",3.1193,0.914217889712,3.134157402183212
"COC(=O)[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccc(F)c(F)c1
",3.2293,0.689354003695,2.7499825603830192
"COc1ccccc1[C@@H]1CCN(C(=O)Cc2c[nH]c3c(C)cccc23)C1
",4.04352,0.745140952702,2.6545510219214794
"C[C@@H](O)[C@@H](C)S(=O)(=O)CC(=O)NC1CCCC1
",0.2293,0.761686487544,3.3228098576062424
"C[NH+](C)[C@H](CNC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)C1CCCCC1
",1.3731,0.730442066974,3.954795857086316
"CCn1nc(NCc2ccc(OC)c(COC)c2)cc1C
",2.97852,0.842608936244,2.264595380536472
"Cc1cnc(CNC(=O)N(CCc2ccccc2)Cc2ccccc2)s1
",4.40602,0.645359541487,2.146184752621556
"C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1cc(C#N)ccc1F
",3.46686,0.79432388148,2.4617323345637665
"CCCSc1nc2ccccc2n1C[C@H](O)c1ccccc1
",4.272,0.662524596875,2.4592442165676545
"O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc2c(c1)-c1ccccc1C2
",3.9536,0.304110254594,2.4529400838596587
"Cc1nn(C)c(Cl)c1C[NH2+]C[C@](C)(O)CCC(C)C
",1.63252,0.80807917285,4.146312937520799
"C[C@H](NC(=O)c1cc(Br)ncc1F)c1ccc(S(=O)(=O)N(C)C)cc1
",2.7245,0.736812998045,2.7641031015850928
"CCOc1c(Cl)cc(Cl)cc1C[NH2+]Cc1cccnc1
",3.0507,0.879993520793,3.111547374338807
"COc1cc(Cl)c(C)cc1NC(=O)C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O
",5.52202,0.520446948894,2.751090967161449
"CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC[C@@H]1Cc2ccccc2O1
",3.1059,0.839842091873,3.0852189109106387
"CN(Cc1cccs1)C(=O)Cn1cnc2ccc(Br)cc2c1=O
",2.8791,0.680949324973,2.2656034416128867
"C/C(=N\NC(=O)CN1CCN(c2ccccc2)CC1)c1cccnc1
",1.744,0.6719332266220001,2.0408950717930807
"O=C(Cl)c1sc2c([N+](=O)[O-])cccc2c1Cl
",3.8419,0.460346457812,2.5773466864395647
"O=[N+]([O-])c1ccc(Oc2cccnc2)c(F)c1
",2.9212,0.599263307582,1.939494466455942
"O=C(c1ccc2c(c1)CCC2)N1CCC([C@@H](O)c2ccccc2)CC1
",3.7611,0.9003971266769999,2.495596878223504
"Cc1ccccc1CS[C@H]1CCC[C@]([NH3+])(CO)C1
",2.1438200000000003,0.880096704631,3.9345552628435736
"Cc1cc(F)cc(N[C@H](C(N)=O)[C@@H]2CCCOC2)c1
",1.82652,0.879419376684,3.24568737168498
"COCCNC(=O)c1c(N[C@@H]2OC(=O)c3ccccc32)sc2c1CCCC2
",3.2842,0.578538470865,3.0157615771360784
"NC(=O)CC1CC[NH+](C[C@@H](O)COc2ccccc2)CC1
",-0.4034,0.6637597011909999,3.8603351528899896
"Cc1ccc(F)cc1C(=O)[C@@H]1CCOC2(CCOCC2)C1
",3.29262,0.7711698234659999,3.5431589930401177
"Cc1nc(C)n([C@H]2CCCN(C(=O)CCOc3cccc(F)c3)C2)n1
",2.66664,0.831836353602,2.8706691499995767
"COc1cccc(CNC(=O)[C@@H](C)C2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)c1
",3.9898,0.5513285667979999,2.8241830688543037
"Cc1cc(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)c1
",3.4266400000000004,0.8443009841600001,3.151086799937149
"C[C@H]1CCC[NH+](CCCNc2cc(Cl)nc(N)n2)C1
",0.8290000000000001,0.5622001359300001,4.634934783392769
"CCN(CC)C(=O)C1CC[NH+]([C@H](C)c2ccc(C(F)(F)F)cc2)CC1
",2.9297,0.853470353236,3.828992316145776
"CSc1ccc(NC(=O)C(=O)N[C@H](C)CC[NH+](C)C)cn1
",-0.2187,0.518215278201,3.808702966655172
"CCCOC(=O)N1CC[C@]2(CCC[NH+](C/C=C/c3ccco3)C2)C1
",2.2102,0.901118288767,4.910269040784954
"COc1cccc2cc(NC(=O)c3ccccc3)c(=O)oc12
",3.0539,0.745285332464,1.8618640165274165
"C=CCn1c(S[C@H](C)C(=O)OC)nc2scc(-c3ccc(C)cc3)c2c1=O
",4.27302,0.256652217262,2.8600136481419955
"CC[C@@H](C#N)OC(=O)c1cc(Br)cn1C(C)C
",3.29048,0.787852506602,3.343843498913761
"CCc1ccccc1NC(=O)C(=O)NC1CCCC1
",2.2463,0.820782458261,1.836315610191182
"CC[C@H](C)c1nc2ccccc2n1C[C@@H](O)COc1ccccc1
",3.9897,0.689600733087,2.7550595580165744
"Cc1cc(Cl)ccc1Cc1cnc(NC(=O)[C@H]2CCC(=O)O2)s1
",3.33982,0.8427938993940001,2.967515033242304
"Nc1cccc(SCC(=O)NCC2CC2)c1
",1.8871,0.6098694006090001,2.00564078304064
"Cc1ccnn1CCC(=O)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1
",2.93922,0.7614577617470001,2.8954216292089314
"Cc1sc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c(C#N)c1C
",5.31432,0.621707740132,2.2611869183361577
"CCC(=O)N[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1
",2.3482,0.899259162155,2.3322108373749977
"COc1ccc(N[C@H](C)C(=O)NCc2ccccc2F)cc1Cl
",3.6045,0.82562086007,2.302555824662424
"CCn1nc(C)c(CNC(=O)c2cc(COc3ccc4ncccc4c3)on2)c1C
",3.56504,0.492860579897,2.471702118605812
"CCCN(c1ccc(N)c(OC(C)C)n1)C1CC1
",2.8298,0.836177477959,2.5734198215963104
"O=C(c1ccc(F)cc1Br)N1CCCc2cccc(F)c21
",4.3203,0.717534916938,2.2110483140436425
"CN(C[C@H]1CCCOC1)C(=O)c1ccc(Br)nc1
",2.3427,0.805449496927,2.8559492661420425
"Cc1ccc(CCNC(=O)c2cc3sccc3n2CCc2ccccc2)o1
",4.81942,0.479177261801,2.3377255723540884
"CCOCc1ccc(NC(=O)N(C)Cc2ccc([S@@](C)=O)cc2)cc1
",3.6244,0.7991218575519999,2.6377209005025954
"COc1ccc2c(=O)c(C(=O)N(C)CC(C)C)c[nH]c2c1
",2.2647,0.940354172308,2.221802324885612
"CC(C)[C@H](C[NH+](C)C)NC(=O)c1csc(/C=C/C(=O)[O-])c1
",-0.5899,0.6887363482600001,4.485998339703176
"CC(C)n1cc(C(=O)NCc2ccc(F)c(Cl)c2)cn1
",3.1865,0.927693078107,2.125125026160669
"CCCOc1ccc(Br)cc1C[NH+]1CCC[C@@H](N2CCNC2=O)C1
",1.8104,0.774795642826,4.232907718551692
"CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1cccc(F)c1
",3.1273,0.617142593158,2.0934592285712874
"COCCCOc1ccc(N)c(C)c1
",1.99252,0.579946185852,1.8128841359879964
"Cc1cc(C)nc(N2CCCC[C@H]2C(=O)[O-])n1
",0.20224,0.749177771063,3.156965397440766
"C[C@H]1C[C@H](N[C@@H]2CCO[C@]3(CCSC3)C2)C[NH+]1C
",0.3062,0.7737454529629999,6.023300405726496
"C/C(=C/C(=O)N(C)CC(=O)N1CCOCC1)c1ccccc1
",1.4071,0.798457305952,2.2359509006110745
"CCC[C@@H]1C[C@@H]1NC(=O)N(C1CC1)[C@@H](C)C(C)C
",3.3935,0.756598557499,3.769133106292172
"CCC[C@@H](C(=O)OCC)c1nc(-c2ccncc2)no1
",2.5784,0.752059720863,2.852925748901889
"COC(=O)[C@H]1CCCCN1C(=O)c1cccc(OC)c1
",1.8629,0.7964797243100001,2.2275504597173903
"CCO[C@H](C)C(=O)N[C@H]1CCCc2ccc(F)cc21
",2.7443,0.903956747549,2.8839526837314224
"C[C@@H](CC#N)C(=O)c1ccccc1
",2.41908,0.65844104719,2.4468774363128
"CSc1nnc(CCCNC(=O)N2C[C@@H](C)C[C@@H](C)C2)n1C1CCCC1
",3.7352,0.586762308503,3.2745206654372474
"O=C(NCCc1ccccn1)NC[C@H]1CCS(=O)(=O)C1
",0.358,0.8393821276510001,2.743929797484886
"COc1ccc(-n2cc(-c3ccccc3F)cn2)cc1
",3.687,0.7042287205169999,1.8151067768237985
"C[C@H]1C[NH2+]CC[C@H]1NC(=O)CCC(F)(F)F
",0.4169,0.7519975160250001,4.466480946105074
"O=C(Nc1nc(N2CCOCC2)ns1)[C@H]1COc2ccc(F)cc2C1
",1.7036,0.9005468268350001,3.078165266000111
"CC[NH2+]C[C@@H](Cc1ccc(O)cc1)Cc1cccc(Br)c1
",3.1394,0.7810828090270001,3.3212651528899912
"C[C@H](Oc1ccc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)cc1)C(=O)[O-]
",2.7487,0.562872206823,2.967463494295842
"C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)c1cccc2[nH]ccc12
",2.0615,0.943811254204,3.306368104989064
"O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
",0.0939,0.674490262489,2.382399964256269
"Cc1c([C@@H]([NH3+])c2ncon2)cnn1C
",-0.55718,0.722583089534,4.28915407081268
"N#Cc1csc(C(=O)Nc2ccc(F)c(F)c2F)c1
",3.2893800000000004,0.844524887379,2.410864032281914
"Cc1c(NCc2ccc(F)cc2)cnn1C
",2.47972,0.858321470721,1.9674346291944855
"CN(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c[nH+]1
",2.2504,0.779998965895,3.555054953518532
"COC(=O)[C@H]1CN(C(=O)Nc2ccc(C)cc2)C[C@@H]1C
",2.26782,0.8446882584020001,2.769899350877404
"C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1
",4.2902,0.660044165922,2.6065879449984024
"CCn1nc(C)c(-c2cc(C(=O)N3CCC(O)(c4cccnc4F)CC3)[nH]n2)c1C
",2.5678400000000003,0.640389330111,2.950656450320608
"COc1ccc([C@H]2CCCN2C(=O)N[C@@H]2CC[C@H](SC)C2)cc1
",3.8258,0.881572905623,3.263811649078285
"COC(=O)/C=C/c1ccc(OCc2cc(=O)oc3cc(Br)ccc23)c(OC)c1
",4.3293,0.30627689401700003,2.2959345164250777
"O=C(c1ccc(F)cc1)N1CCN(Cc2noc(-c3ccc4ccccc4c3)n2)CC1
",3.9869,0.485891409912,2.123974878581265
"Cc1ccoc1C(=O)N[C@H](C)c1ccc(NC(=O)c2ccncc2)cc1
",3.72632,0.714106597955,2.5409972173476767
"C[NH2+]C(C)(C)c1nc(Cc2ccc(OC)nc2)no1
",0.4923,0.8664732626520001,3.3281052570223397
"COc1cccc2c(NC(=O)Cn3c(C)cc(=O)c4cccc(F)c43)cc(C)nc12
",3.95294,0.538893185267,2.4068124942766516
"CO[C@H]1CCCN(C(=O)NCCCS(=O)(=O)c2ccccc2)C1
",1.6708,0.8060142281780001,2.594919293597334
"CC[C@@H](C)c1ccc(O)c(NC(=O)CCc2ccccc2)c1
",4.477,0.738906619661,2.268461663838126
"CC[C@H](C(=O)[O-])[NH+](C)C1CCC([NH3+])CC1
",-2.4173,0.579711899219,6.125397548415758
"Cc1cc(C)n(C)c(=O)c1C(=O)N1CCO[C@H](CCCC(C)C)C1
",2.6694400000000003,0.828468396445,3.0004946914774244
"CCOC(=O)C1(NC(=O)[C@H]2CCO[C@H]2C)Cc2ccccc2C1
",1.6283,0.86472561865,3.458760208502833
"Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)N[C@@H](C)c1ccccc1
",5.521719999999998,0.451132443514,2.2253581685295547
"Cc1ccc2c(c1)CCN2S(=O)(=O)c1cccc(S(C)(=O)=O)c1
",2.1499200000000003,0.8523463425660001,2.1066364762705376
"CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2)C1=O
",1.2951,0.6786005311300001,2.5560613064646525
"CN(CCCS(C)(=O)=O)C(=O)c1cn(-c2ccccc2)nn1
",0.774,0.797162253827,2.318897379885371
"COc1cc(F)ccc1N[C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",2.5308,0.893578278511,4.1687844407072046
"N#Cc1ccc(-c2ccc(F)c(C(=O)[O-])c2)cc1
",1.72788,0.80864455927,2.3295526567611446
"COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc([N+](=O)[O-])c1O
",2.53238,0.355052540545,2.2474467971559697
"COCCNC(=O)C(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1
",1.32934,0.645107407075,2.1847775592347727
"CCOc1cccc(NC(=O)C(=O)N[C@@H]2CCC[C@H]2SC)c1
",2.4241,0.817111781285,3.0645542756323447
"CC[C@@H](C)N(CC)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.82,0.698663441471,4.66259810679648
"CC(=O)N[C@H](C(=O)OCc1nnc(-c2ccccc2)o1)C1CCCC1
",2.4747,0.809226365897,2.7344369994036946
"CCN(Cc1ccccc1)C(=O)[C@H]1C=C(c2ccccc2)N=N1
",3.9106,0.798309173449,2.982288768118222
"C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@H](c2ccccc2)O1
",1.5708,0.8684517694930001,3.0740076255082744
"CC(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
",3.0985,0.841297305649,1.738419005047554
"Cc1cncc(NC(=O)c2cc3cc(C)ccc3nc2C)c1
",3.80736,0.756992718388,2.098335764134648
"Cc1ccc(NCC(=O)N/N=C\c2cc(C)ccc2O)cc1
",2.57124,0.585047857152,2.0406643001147966
"C[C@@H](CO)NC(=O)[C@@H](C)Sc1ccccc1
",1.6642,0.77472128228,2.614760072792341
"CNC(=O)c1ccc(CS(=O)(=O)c2nccn2-c2cccc(Cl)c2)cc1
",2.8592,0.7216732421250001,2.303356992098013
"Cc1ccccc1[C@@H]1CN(C2CCSCC2)[C@H](C)CO1
",3.65242,0.80315287543,3.4775842170457185
"C[C@H](NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)[C@@H]1COc2ccccc2O1
",4.5506,0.5877331132379999,2.7881879301027417
"O=C(C[C@@H](O)c1ccc(Cl)cc1)NCc1ccc(C(F)(F)F)cc1
",4.0987,0.8143697577860001,2.3987379728114746
"C[C@H]1[C@@H]([NH3+])CCN(Cc2ccccc2Cl)[C@@H]1C
",2.1808,0.8634251033679999,3.832740481453413
"O=C(CCN1CCn2cnnc2C1)N1c2ccccc2Sc2ccccc21
",3.3133,0.688497074373,2.6194569233764824
"COC(=O)c1sc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)nc1C
",3.89796,0.684836532707,2.177648720232892
"CC/[NH+]=C(/NCc1cccc(C#N)c1)N1CC[C@H](Cc2cnn(C)c2)C1
",0.40248,0.617460595212,3.682858714229173
"O=C1N[C@H]2C(=O)NC(=S)N=C2N=C1/C=C(\[O-])c1ccccc1
",-0.8596,0.5732008507999999,4.141122706021748
"N#C[C@H](c1ccccc1)[C@@H]1CCCN1C/C=C/Cl
",3.51068,0.8095403921600001,3.603604618917364
"CC[C@@H](Oc1ccc(/C=C2/SC(=S)N(N3CCOCC3)C2=O)cc1OC)C(=O)[O-]
",1.0509,0.464689912883,3.5344124368850283
"Cc1cc(NC(=O)Cc2csc(N)n2)ccn1
",1.60992,0.8718384157369999,2.2403281203020957
"CC(C)N1C(=O)/C(=N/c2ccc(Br)cc2)c2ccccc21
",4.3249,0.7658299264049999,2.271328366194881
"COC(=O)c1ccc(NCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1
",2.23962,0.7795651911820001,2.143579501819429
"C[C@H](O)CCCc1nccs1
",1.8466,0.754552317153,2.8691073774399136
"C[C@H](NC(=O)NCc1ccnc(OC2CCC2)c1)C(=O)N1CCCC[C@@H]1C
",2.6016,0.799448641171,3.1377068084539097
"CC(C)N1C(=O)C(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O
",1.294,0.364019224587,2.283815049003598
"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC=CCC1
",4.0662,0.822096962349,2.8397610434907303
"COc1ccc(C(=O)C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1
",2.10672,0.5889109728890001,2.1772006570324987
"O=C(CSc1nnc(-c2ccc[nH]2)o1)NCc1ccc2c(c1)OCO2
",2.2019,0.653166753298,2.5711032112286176
"COc1cccc(NC(=O)COc2cc(C)ccc2C(C)(C)C)c1
",4.31862,0.852585254198,1.8553335032907172
"CC(C)(C)[C@@]1(CCCc2ccccc2)CCC[NH2+]1
",3.1514,0.8286982789830001,3.762424379264214
"O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1
",2.779,0.759433112745,3.1999704358129666
"CCC(CC)Oc1ccc(C)cc1[C@H](C)O
",3.61572,0.8031579031489999,2.6297943011871894
"COc1ccc(CCC(=O)N2CCC[C@@H](c3ccc(C(=O)N(C)C)cn3)C2)cc1C
",3.43922,0.717916048677,2.7890902904707358
"COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Cl
",2.89734,0.7124094434139999,3.24849341943964
"C[C@@H]1OCC[C@H]1C(=O)N1CSC[C@@H]1C(=O)NCC1CC1
",0.8391,0.848619775064,3.7923136954719134
"CCOC(=O)c1c(N)n(CC[NH+]2CCCCC2)c2nc3ccccc3nc12
",1.4122,0.672053549102,3.43938750029956
"CC[C@H]1CO[C@H](C)CN1c1cc2c(cc1Br)C(=O)C(=O)N2
",2.5876,0.8286379163609999,3.614158726436583
"Cc1ccc(-c2nnn(C[NH+]3CCN(Cc4ccccc4)CC3)n2)cc1
",1.00672,0.7573760392960001,3.0960406782748504
"COc1cccc(-c2csc(NC(=O)Nc3ccccc3)n2)c1
",4.4627,0.711825215666,1.762620140367634
"CC(C)COc1ccc(CNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cc1
",2.2839,0.797896441507,2.635711230172925
"COc1ccc(/C=C2\Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1
",2.6504,0.6942232290800001,3.2852840804017367
"CC(=O)Nc1ccc(C)c(S(=O)(=O)N[C@@H]2CCOc3ccccc32)c1
",2.75552,0.873202121489,2.5872635378652333
"CCCCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3
",1.6852,0.669299775961,3.109894383659221
"CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc[nH]3)c(=O)n2[C@@H]1c1ccc(OC)cc1
",2.135,0.639711286066,3.08294597243583
"Clc1ccc(C[C@H](NCc2cccnc2)c2ccccc2)cc1
",4.8086,0.6733201015160001,2.2291215769248662
"CCN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O
",2.236,0.853185216292,2.6612917263385096
"Cc1ccc(-c2n[nH]cc2CNCc2ccnc(OC3CCCC3)c2)o1
",3.98432,0.648938138428,2.905012306646478
"CCC[NH+]1CCC(NC(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)CC1
",-0.6979,0.5153136291839999,5.252655372043534
"C[NH+](C)C[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(F)cc1F
",1.8421,0.746606026177,3.1800302491918107
"CCOc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1
",4.40992,0.43515201922,1.9175033708419489
"FC(F)(F)c1ccnc(Oc2ccc3nccnc3c2)n1
",3.2309,0.713993312518,2.4280428512014005
"Cc1ccc(OCCCCN2CC[NH2+]CC2)c(Br)c1
",1.79552,0.8127867347040001,3.1052176148531894
"CNC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)c(Br)c1
",0.8815,0.8659642238040001,4.506862086372985
"COc1cc(C(=O)NC(=S)N2CCCC[C@H]2c2cccnc2)cc(OC)c1OC
",3.3493,0.7370002450800001,2.7646040149546565
"Cc1ccc([C@@H](C)[NH2+]Cc2nc(C)c(C)o2)cc1F
",2.56356,0.918898123154,3.784617103201272
"CCc1ccc(NC(=O)Cc2csc(COc3cccc(C)c3)n2)cc1
",4.77412,0.626060638086,1.985980258694429
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1
",2.20332,0.712885301391,3.841176814637369
"CCc1nc(CSCc2nncn2C)no1
",1.1939,0.7899379559119999,2.9076146960841185
"CN(C)N(C(=O)/C=C/c1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
",1.9546,0.588856885878,3.217666428106116
"Cc1[nH+]c([C@@H]2CCCCN2C(=O)C[NH+]2CCCC2)nc2c1CCCN2Cc1ccccn1
",1.28422,0.775769407871,4.599864813315295
"COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@@H]2CCCC4=c5ccccc5=[NH+][C@H]42)C3)nn1
",0.6137199999999999,0.58271249256,4.439824277026236
"COC(=O)C1(NCc2nnc(-c3ccco3)o2)CCCC1
",1.905,0.8462996144230001,2.6948917919328004
"CC[C@@H](C)n1ncc(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)c1C1CC1
",3.3509,0.864489121727,3.481967083757554
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C1(C[NH3+])CC[NH+](C)CC1
",-2.9730000000000003,0.5129123266960001,6.936993546901697
"Cc1sc2nc(CN(Cc3ccccc3)CC(F)F)[nH]c(=O)c2c1C
",3.86874,0.7000359977930001,2.479243763649171
"O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCOC[C@@H]1c1ccccc1
",3.4856,0.655368556895,2.8090401866035344
"CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
",1.99512,0.727141110689,2.484278666658488
"CCCN1CCO[C@H](c2nc(C)cc(C[NH2+]C3CC3)n2)C1
",0.7941199999999999,0.8557147176980001,4.068239768274605
"COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)c(Cl)c2)N(Cc2ccncc2)C3=O)cc1
",5.5325,0.409295437766,2.8373683250209805
"Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)[C@H]1CCO[C@@H]1C
",3.8092,0.862744746656,3.0475784616950428
"C[C@H]1N=N[C@@H]2C(=O)N(CC3CCCCC3)C(=O)[C@H]21
",1.7746,0.7052346245000001,3.8801120655681895
"C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1
",3.86858,0.8865476077009999,3.4804503067754817
"CN(CCn1cnc2cccc(Br)c2c1=O)c1ccccc1
",3.2954,0.7060288813079999,2.25765962092302
"IC[C@@H]1CCC[NH2+]1
",0.1472,0.482428240396,6.216402042058822
"Cn1c(C2CC2)[nH+]c2c1CCN(Cc1ccc(-n3cccn3)cc1)C2
",2.4606,0.734828168351,3.2972798979258524
"C[NH+]1CCC[C@@H](C[NH2+][C@@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1
",-1.2409,0.608930395272,6.6473789347753085
"Cc1nc(C)c(C(=O)Nc2ccc(Oc3cccnc3)nc2)o1
",3.12604,0.785403445382,2.4275593533934128
"Cc1cc([C@H](C)NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c(C)s1
",4.13984,0.723671013429,2.511247952580952
"CCNC(=O)c1ccc(N[C@H]2CCCN(c3ccc(C)cc3)C2=O)nc1
",2.74722,0.863067831486,2.642719670570129
"CNC(=O)c1cc(NC(=O)NC[C@H]2CCCc3ccccc32)ccc1Cl
",3.9412,0.735537461253,2.579966656017115
"CCN[C@@H](COC)C1([NH+](C)C)CCCC1
",0.0682,0.673494472099,4.510048197227965
"CC[C@@H](NC(=O)NNC(=O)CC(C)(C)C)c1nc(C(F)(F)F)cs1
",3.3796,0.700717795739,3.2578699408434426
"N#Cc1ccc(CN2CCO[C@@H]([C@@H]3CCCO3)C2)o1
",1.53108,0.834235249188,3.5934643621473463
"C[C@H]1CC(C)(C)NC(=S)N1CCCC(=O)Nc1c(F)cccc1F
",3.4308,0.7781022749519999,3.0732679459152923
"COc1ccc2c(c1)CCc1c(C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)n[nH]c1-2
",2.71722,0.543833085686,3.412428064628889
"CC[C@@H]1CCC[C@H](NC(=O)NCCCCN2CCOCC2)C1
",2.3668,0.7103468485719999,2.8942198541062893
"C[C@@H]1C[C@H]1NC(=O)CSc1nnnn1C1CC1
",0.6247,0.793324638313,3.137710086738812
"CCCCNC(=O)NNC(=O)C1CCCCC1
",1.6972,0.521759129736,1.97785696645594
"CNC(=O)O/N=C(\C)Cc1nnn(-c2cc(C)on2)n1
",0.23312,0.494650409009,3.3285971140727564
"Cc1ccc(Nc2ncnc(Sc3ccccc3)c2[N+](=O)[O-])cc1
",4.588019999999998,0.397856492737,2.1585980213813234
"CCC[NH2+][C@H](c1cncnc1)[C@H]1CN(C(C)C)CCO1
",0.6003,0.8439316985690001,4.391464253343359
"NC(=O)CN1CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1
",0.7838,0.8992671270829999,2.9499471834346345
"Cc1ccc2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1C
",3.89274,0.5711531815049999,2.9977500661138863
"Brc1cccc(OCCn2ccnc2)c1
",2.7246,0.847032872917,2.0127523495731463
"C=CCCCN(C)C(=O)c1oc2c(C)cccc2c1C
",4.08784,0.583404522575,2.4617401310557727
"C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(C(=O)NC2CC2)C1
",2.5482,0.905715044519,2.934234631791904
"Cc1nc(-c2cccc(CNC(=O)C3([NH+](C)C)CCC3)c2)n[nH]1
",0.46352,0.766136348851,3.274553234512295
"CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c(OC)cccc1OC
",3.4161,0.623804383366,2.1372382495503093
"NC(=O)[C@@H]1COCCN1C(=O)CCc1c(F)cccc1F
",0.6101,0.901441372417,2.7732270627043127
"C=CCC[C@@H](C)OC(=O)[C@H]1CC1(Cl)Cl
",3.0781,0.411912147842,3.8023138614578236
"Cc1nn(C)c(NNC(=O)c2c(Cl)cccc2Cl)c1[N+](=O)[O-]
",2.7004200000000003,0.6528794886689999,2.584699367617006
"Cc1cc(C(=O)NCC2(C)Cc3ccccc3C2)ncn1
",2.31992,0.940366155237,2.5879451588937084
"CC1=C[C@@H](C(=O)N2CCO[C@@H](CC[NH+](C)C)C2)N=N1
",-0.5134,0.7750773623139999,5.034811609711103
"O=C(NN1CCOCC1)c1ccc(-n2ccnn2)cc1
",0.2443,0.888291903415,2.415989067881659
"COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CCS(=O)(=O)C2)cc1OC
",2.6397,0.522589441289,2.828634044084525
"CC[C@@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccc(OC(F)F)cc1
",3.2803,0.8617389432320001,3.38500490886154
"CC1=C(C#N)C(=O)OC(C)(C)C1
",1.55198,0.516249138468,3.2275177400678867
"C[C@H](CNC(=O)NNc1cccc(C#N)c1)c1nc(-c2ccccc2)no1
",3.03808,0.574020725339,2.878262168852053
"CCOC(=O)C[NH+](CC(=O)N1CCc2ccccc2C1)C1CCCC1
",0.9619,0.793017002016,3.7144658455575392
"CCn1c[n+](C[n+]2cn(CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21
",4.0234,0.462544101442,3.1956300010737184
"COc1cccc(-c2nc(C[NH+]3CCC[C@H]3C(C)C)cs2)c1OC
",3.0306,0.862804094681,4.1779470752308185
"C[C@H](c1ccco1)N(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC1
",3.5536,0.609716704086,2.700833994310404
"O=C(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2C=C(c3ccccc3)N=N2)CC1
",3.4999,0.781246920732,2.9931704446418497
"CCN1C(=O)c2cccc3cc(S(=O)(=O)NCc4ccccc4)cc(c23)C1=O
",2.9342,0.668612262677,2.179242987700638
"CCCC1(CCC)NC(=O)N(Cc2csc([N+](=O)[O-])c2)C1=O
",3.0471,0.46814172052,2.8767348956482963
"CCc1cnc(CCNC(=O)NCCc2ccc3c(c2)CCO3)s1
",2.7248,0.806977055282,2.4796778589350734
"CC[NH2+][C@H](Cc1cc(C)ccc1C)[C@H]1CN(C)CCO1
",1.12844,0.885248969858,4.090867203025256
"CC(C)(C)OC(=O)NC[C@@H]1CCC[NH+](Cc2ccnc(Br)c2)C1
",2.1637,0.7841633317260001,4.394403337201059
"O=C1CC(=O)CC(c2ccncc2)C1
",1.4873,0.634728818439,2.491535970307522
"O=C(COc1ccc(Br)cc1)Nc1c(-c2ccc(F)cc2)nc2sccn12
",4.9819,0.450823542514,2.2415762576960088
"CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2nc(-c3cccs3)oc2C)C1
",2.37482,0.8588900187459999,4.267782724293357
"C[C@@H](N[C@H]1CCC[C@H]([NH3+])C1)c1cccc(C(F)(F)F)c1
",2.9091,0.873912396731,3.756770888279106
"Cc1cccnc1C(=O)c1cccc([N+](=O)[O-])c1
",2.52922,0.469878268397,1.987236964453455
"Cc1cn2c(=O)c(C(=O)N(C)Cc3ccc(F)cc3F)cnc2s1
",2.61482,0.728199818998,2.557073363430579
"Cc1ccc(N2CCCC2=O)c(C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)c1
",2.4278,0.8184718305159999,2.940766263526612
"CC(=O)N1CSC[C@@H]1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1
",0.459,0.823255428102,3.3828255301290984
"COCCCNC(=O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1
",0.9158,0.746612608021,3.9812341054799156
"CC(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCCC2)CC1
",2.8731,0.916651403923,2.154777285595369
"CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)cc1
",3.0967,0.79077734544,2.6149348759370525
"Cc1ccc(C)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)c1
",3.0278400000000003,0.747350828618,3.2815846486336278
"CCCc1ccc(C(=O)N(C(C)C)C2CCOCC2)cc1
",3.6687,0.8051794566339999,2.1408295395977497
"COc1cccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1
",3.8806,0.502687001393,2.025007005407412
"C[C@@H](c1ccc(Cl)s1)n1c(N)nc2cccnc21
",3.3377,0.7677606246199999,3.0774442887664764
"CC(C)Oc1ccccc1NC(=O)Cn1cnc2ccccc2c1=O
",2.8224,0.771633197446,1.9094861224171618
"CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12
",1.3359,0.561576257191,4.091679939099588
"C[C@@H]([NH2+]CC1(CS(C)(=O)=O)CC1)c1nc2c(s1)CCCC2
",1.4711,0.8679942273360001,4.240059953950997
"CCn1ccc(C(=O)Nc2ccc3ncnc(N4CCCC4)c3c2)n1
",2.6987,0.789103006725,2.2822790549332286
"C[C@H](c1ncc(C(C)(C)C)o1)[S@](=O)Cc1ccon1
",2.97,0.853531577803,4.283202337633399
"Cc1cc(C)n2nc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)nc2n1
",3.36964,0.501193002317,2.5900331856883043
"C[C@H](NC(=O)CC(F)(F)F)c1ccc(F)cc1
",2.9553,0.811977533619,2.3609942681445304
"CC(C)CCC(=O)NCC(=O)Nc1ccc(C(F)(F)F)cc1
",3.1963,0.833993034665,1.8762010625322605
"CC[C@@H](NC(=O)Nc1ccc(C(=O)NC)cc1)c1ccc(C)cc1
",3.62742,0.7651474576360001,2.2460410413846934
"CN(C)c1ccc(/C=N\NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
",4.4222,0.437929183028,1.9988059784395469
"CC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(OC)cc2oc1=O)C(=O)[O-]
",0.95062,0.7734412131899999,3.159067739931822
"CC(C)c1ccc(COc2cccc(-c3nnco3)c2)cc1
",4.439,0.667673279909,2.0497135014175267
"NC(=O)c1ccc(CNC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)o1
",1.4915,0.7535803436220001,2.4382967306821364
"COc1ccccc1NC(=O)NCCOc1ccccc1OC
",2.9043,0.7643089114470001,1.6566118009458606
"CC1(C)[C@@]2(CC[C@@H]2C(=O)NCc2ccco2)[C@]1(C)C(=O)[O-]
",1.0882,0.911410967931,4.622116395943281
"C[C@H](CCl)CS(=O)(=O)N1CCCNC(=O)C1
",0.013,0.7517363406630001,3.272494122296313
"Cc1occc1-c1nn(C[NH+]2CC[C@@H](OCCC(C)C)C2)c(=S)n1C
",2.19691,0.766724935935,4.588667478975296
"COc1cccc([C@@H]2CN(C(=O)NCC(C)(C)c3ccncc3)CCO2)c1
",3.1509,0.867274023408,2.9012691925975407
"CCSc1nc2n(n1)[C@@H](c1ccc3c(c1)OCCCO3)C(C(C)=O)=C(C)N2
",3.4293,0.790012784144,3.4509489128772604
"Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)Cn1nc(C(C)(C)C)ccc1=O
",3.58662,0.849544619691,2.900477109680457
"COc1cc2c(cc1OC)CN(C(=O)NC1CCN(S(C)(=O)=O)CC1)CC2
",1.1955,0.834841646216,2.313233654145714
"C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2cc(Cl)ccc2F)C1
",1.9784,0.8837526045530001,4.135948301926355
"CC(C)[C@@H]([NH2+]Cc1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)CCO2
",3.209,0.8414611983370001,3.5240698611597474
"Cc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2[O-])cc1
",2.08472,0.667864106355,2.660605961838021
"Cc1cncc(NC(=O)N[C@@H](C)c2ncc(-c3ccccc3)o2)c1
",3.92772,0.736896979588,2.750978015377605
"CN(Cc1ccc2ncccc2c1)C(=O)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1
",2.4443,0.686812055729,2.959872115921929
"CCOC(=O)[C@H]1C(Cl)=NO[C@@H]1C
",1.1367,0.623173506903,3.8217541640966006
"O=S(=O)(CCC1CC1)[N-]c1ccc2c(c1)OCO2
",2.5504,0.821092342894,3.4498615798380685
"CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1COc2ccc(F)cc2C1
",1.1138,0.902010020634,3.200481074639788
"CSCCCn1ccc(=O)c2sccc21
",2.8161,0.760331963646,2.743743136693004
"C[C@@H](NC(=O)CSc1nnc(-c2cccs2)o1)c1cccc2ccccc12
",4.9208,0.449274647437,2.661397289816776
"CC1(C)CCC(=O)Nc2cc([N+](=O)[O-])ccc21
",2.6047,0.5975572738130001,2.426702367793734
"Cc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCCC3)nnc2N2CCCCC2)cc1
",4.49552,0.658119632266,2.7152906315090086
"C=CCC[C@H](C)[NH+]1CCC[C@@H](c2nncn2CC)C1
",1.415,0.795984107182,5.0128217520299
"COc1ccc(CCCC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1F
",3.9107,0.652768039362,2.5389202942707527
"C[C@@H](O)CNC(=O)C[C@H](O)c1ccc(Cl)cc1
",1.2605,0.752572793068,2.740615074997548
"CCCSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2
",3.1910000000000003,0.8623895532170001,3.1964406169739266
"Cc1cc(C(=O)N(C)CC(=O)N(C)C)c(C)n1-c1ccccn1
",1.6493400000000005,0.8692345730700001,2.3313861749589453
"Cc1nn(-c2ccccc2)c(N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)c1NC(=O)C(C)C
",4.96142,0.466566312239,2.383904272579537
"CCCC(=O)NC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
",2.1838,0.900095618334,2.542605440126769
"O=C(c1cc(Br)ccc1O)N1CCN(C(=O)c2ccccc2Cl)CC1
",3.4063,0.788998555225,1.9100659614513693
"C[C@H](Cl)c1cnn([C@@H]2CCOC3(CCSCC3)C2)c1
",3.8002,0.753824012419,4.656948996503268
"Cc1cccc(CCCOC(=O)c2sc(C)nc2C)n1
",3.25296,0.616150135303,2.2371048063804477
"CCOc1ccc([C@@H]2CCCN2C(=O)CCc2ccc(C#N)cc2)cc1
",4.25328,0.752169023065,2.4403584065368658
"COc1ncccc1CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
",2.904,0.590221563519,2.4285125663867384
"Cc1ccc(NC(=O)C(=O)NC[C@]2(O)CCOc3ccccc32)cc1F
",1.85912,0.735864531574,2.9091336141238
"O=C([O-])C1(Cc2ccncc2)Cc2ccccc2C1
",1.1592,0.8337055214579999,2.7001974749930486
"C[C@H](O)[C@H](C)SCC(=O)Nc1ccc(OC(F)(F)F)cc1
",3.0262,0.83551698963,3.00355272037368
"COc1ccc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(OC)c1
",2.9649,0.799200844173,2.6950512115948206
"CCO[C@@H]1N(Cc2ccccc2)C(=O)C(C#N)=NN1c1ccc([N+](=O)[O-])cc1
",2.64328,0.56129972077,3.3095215211321682
"[NH3+][C@H]1C=C(Cc2nc3ccccc3s2)CC1
",2.1695,0.7931929943800001,3.6106063744182633
"C[C@@H]1CC=CC[C@@H]1COC(=O)c1ncccc1C(F)(F)F
",3.8595,0.608182373391,3.4021406893013055
"CC1(C2CC[NH+](CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)OCCO1
",0.1638,0.6760133402069999,3.7043951413014438
"NC(=S)N/N=C1C(=N/N=C(\N)[S-])\Sc2ccccc2\1
",0.5047,0.246652209786,3.8505284790832968
"Cc1cc(C)c(C(=O)[C@H](C)OC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1C
",4.0423,0.416877516031,3.199367075758733
"Cc1ccc(C)n1-c1c(C(=O)[C@@H](C#N)c2ccc(F)cn2)cnn1C
",2.85182,0.681037418634,3.406498119805032
"COc1ccc([N+](=O)[O-])cc1OCCCS
",2.3021,0.360829360869,2.0941435802434363
"Cc1nsc(NC(=O)CC[C@H](C)CC[NH3+])c1C(=O)[O-]
",-0.19818,0.7463152100939999,4.096556539330753
"C[C@H]1CN(C(=O)NCCNc2ncccc2C#N)C[C@H](C)S1
",1.90058,0.83360571315,3.4402875262526913
"COC(=O)CN(CC(=O)Nc1cc(C)on1)C1CC1
",0.55892,0.772638307509,2.362900422814457
"CC1(C)CN(C(=O)[C@H]2CCCOC2)CC[S@]1=O
",0.7825,0.710528847378,3.955572934529319
"CCOC(=O)[C@H]1CCCN(C(=O)Cc2cc(-c3ccccc3F)on2)C1
",2.8249,0.761694036135,2.704104909655369
"O=C(CCCc1cc(Cl)sc1Cl)N1CCCS1(=O)=O
",2.9397,0.837702591119,3.2395137364239246
"Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccco4)nn3-c3ccccc3)CC2)c(C)s1
",3.95734,0.403065673865,2.5539753826688525
"[NH3+]C1(CCN2CCn3c(nnc3C(F)(F)F)C2)CCC1
",0.6672,0.905592318833,3.45215299818864
"COc1cc(C#N)ccc1C[NH+]1CCC[C@@H]1c1c(C)n[nH]c1C
",1.82682,0.911237125741,4.462893936313483
"N#Cc1ccc(Nc2nc(Cl)ncc2Cl)cc1
",3.39868,0.828286413418,2.1967271587636343
"CS(=O)(=O)[N-]c1ccc(CNc2ccc(C#N)cn2)cc1
",2.53018,0.913348005087,3.1693640897933166
"CCCCN1CCn2c(nc3cc(NC(C)=O)ccc32)C1
",2.6104,0.93690821516,2.239033620432169
"Cc1cccc(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)n1
",3.86902,0.569090061834,2.164564520747465
"C[C@@H](CC(=O)Nc1ccccc1C(F)(F)F)[NH2+][C@H]1CCN(C)C1=O
",1.2166,0.853612863888,3.8717166714716815
"CC[NH2+]CC[C@](C)(O)c1cccc(OCC)c1
",1.2662,0.710843865294,3.642838719863025
"COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1
",3.6085,0.588167275341,1.7888831586755902
"CS(=O)(=O)CC[NH+](Cc1cc(Cl)ccc1O)C1CC1
",0.6375,0.825477787929,4.082107670552473
"N#Cc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
",2.27798,0.8365348191240001,4.051530810225803
"C[C@@H]1C[C@@H](Sc2nc(-c3cccs3)nc3ccccc23)C(=O)O1
",4.1544,0.508018519098,3.2929409591872805
"COC(=O)c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
",3.2392,0.380772866647,2.231579371055464
"[NH3+][C@H](CSc1ccccc1Cl)[C@@H]1CCOC2(CCCC2)C1
",3.782,0.829223685995,4.355824796877618
"C[C@H](c1ccc(S(C)(=O)=O)cc1)n1ccnc1-c1ccncc1
",2.9579,0.731827938589,2.7290224888636057
"C/C=C/c1ccc(OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c(OC)c1
",4.5778,0.569201988611,2.1530163580365187
"CCOC(=O)c1ncsc1C
",1.62822,0.640131505936,2.4821111055280003
"O=C(Cn1ncc2ccccc2c1=O)N1CCC(Cc2ccc(F)cc2)CC1
",3.0169,0.6927328006579999,2.1414434420985597
"C[C@H]1CCC[C@@](C#N)([C@](C)(O)C2CC2)C1
",2.86748,0.750566592661,4.3475046452580175
"C[NH+](CCN1C(=O)c2ccccc2C1=O)Cc1cccc(C(N)=O)c1
",0.0964,0.752340468262,3.3578989224806164
"CS[C@@H](CNC(=O)CSc1nc(C)n[nH]1)c1cccc(Cl)c1
",3.07912,0.736833839646,3.3742601750043786
"CN(C)N1C(=O)C[C@@H](c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O
",3.2614,0.821855813873,3.1143356382229865
"FC(F)(F)c1cccc(N2CCN(c3ccccc3)CC2)n1
",3.427,0.829757840263,1.9492574231208233
"CC[NH+]1CCC[C@H](Nc2ccc(C)[nH+]c2C)CC1
",0.98674,0.8337580323170001,5.411209561486109
"O=C(Nc1ncc(-c2ccccc2)s1)NC1CC1
",3.094,0.8784871887000001,1.9720509289504944
"Cc1ccsc1CN(C)C(=O)C(=O)Nc1ccc2[nH]ncc2c1
",2.52992,0.7241346783949999,2.5551968143939514
"CC/N=C1\S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CC
",4.0111,0.812463263674,2.67023309411638
"COC(=O)[C@H](C)[C@H](C)n1ccc(C)n1
",1.56162,0.695291148402,3.4810310132249764
"O=C(NCc1ccc(Cl)cc1)c1nc(Cc2c[nH]c3ccccc23)no1
",3.7251,0.5474036311330001,2.2182047931073843
"O=C(N[C@@H]1C[C@H]2CCCc3cccc1c32)N1CCO[C@H](c2nccs2)C1
",3.7909,0.849784807664,3.8253629040296513
"Cc1cc(OCC(=O)NCc2ccc(C(N)=O)o2)ccc1C(C)C
",2.50552,0.814249370404,2.1966873494445647
"COc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nnnn1C1CC1
",2.7893,0.7991094645219999,2.7650260169701166
"CC(C)c1[nH+]ccn1CCC(=O)N[C@H](c1ccccc1)c1cccc(F)c1
",3.8606,0.6564785082760001,3.4129762855046337
"NS(=O)(=O)c1ccc(CNc2nc3ccccc3s2)s1
",2.6173,0.769620698274,2.2817206536910337
"Cn1cc[nH+]c1CNC(=O)c1cncc([C@H]2CCC[NH2+]2)n1
",-1.0425,0.791198133301,5.122111886811805
"COC[C@H](NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)C(N)=O
",0.8413,0.7114769781460001,3.643066388345966
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)C1=O
",4.85604,0.296515293983,2.983512176518147
"CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
",2.5522,0.6960226719,1.9839015658469723
"CCOc1ccc2c(C(=O)NCC[NH+]3CCCC3)cc(=O)oc2c1
",0.6002,0.7748222542100001,3.3950033725518907
"COC(=O)c1cccc(C(=O)Oc2ccc3nccnc3c2)c1
",2.6356,0.544690623684,1.9724488638829225
"COc1ccc(Br)cc1N1CC[C@H]([NH3+])[C@@H](C)[C@@H]1C
",2.3029,0.911284110565,4.002589856684635
"CCNC(=O)CNS(=O)(=O)c1sccc1Br
",0.925,0.857183522733,2.4524382785683674
"CCC[C@H](NC(=O)c1sc(-c2ccccn2)nc1C)c1ccccc1
",4.78472,0.664260280441,2.5733350763267713
"O=C(CSc1cccc(Br)c1)NC1CC1
",2.8198,0.856582667335,1.896535316606116
"O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC[C@@](CO)(Cc2ccccc2)C1
",4.7542,0.467537414889,2.811730793557764
"O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1OCc1ccccc1
",4.3804,0.48532782682,2.1604731632794683
"COCCn1c(SCc2nc(-c3cccc(Cl)c3)oc2C)nc2ccccc2c1=O
",4.95202,0.285575317283,2.3211702760297825
"C[C@H](O)c1ccn(Cc2ccc(Cl)c(Cl)c2)c1
",3.8965,0.8691639615410001,2.8162704710905206
"O=C(c1ccc(F)nc1)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.928,0.622018683782,2.892244856546551
"O=C(NCc1ccncc1)c1ccc(Sc2ccccn2)cc1
",3.5578,0.761774908605,1.9907653385846944
"CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1
",3.58002,0.639433803741,2.585886559852705
"C[NH2+]C[C@]1(c2cc(F)cc(F)c2)CC[C@H]1C
",1.8257,0.8149536664139999,4.290418464400732
"CCOC(=O)[C@@H]1CCCCN1Cc1ccc(Br)cc1
",3.3667,0.779636771735,2.3013289375208004
"Cc1c([C@@H](C[NH3+])N2CCC(C)(C)C2)cnn1C
",0.74342,0.8571479319449999,3.9785786828602485
"C=C(Cl)CN1CCN(c2ccccc2OC)CC1
",2.5697,0.831270343085,1.9750968739557155
"NN1[C@@H](SCC(=O)Nc2ccc(F)c(Cl)c2)NN[C@@H]1[C@@H]1C=C(c2ccccc2)N=N1
",2.9195,0.502715255116,4.248166221088535
"O=C(Cc1c[nH]c2ccccc12)N1CCC[C@H](c2nc3ccccc3s2)C1
",4.7263,0.5379563707020001,2.6481461481419952
"FC(F)(F)c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1cccs1)N2
",4.4144,0.713794448954,3.4725773464812835
"CCn1c(SCC(=O)c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
",1.72662,0.558331386259,2.296265951895707
"C[NH2+][C@H]1C[C@@H](Oc2c(C)cc(Br)cc2[N+](=O)[O-])C1(C)C
",2.40482,0.673804950916,4.286112714117937
"O=C([C@H]1CC(=O)N(c2ccccc2Br)C1)N1CC[C@@H]([NH+]2CCCC2)C1
",1.0816,0.82638398779,4.221736435019252
"Cc1ccc(CCNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cn1
",0.99502,0.863830046102,2.7682810186768343
"C[C@@H](NC(=O)C1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1)c1ccc(F)cc1
",4.6292,0.466973855161,2.7908465201636314
"COc1ccc(CNC(=O)COC(=O)c2cc3sccc3n2C)cc1
",2.7216,0.684754171951,2.159038668462665
"O=C(C=C1CCSCC1)Nc1ccc(C(=O)N2CCCCCC2)cc1
",4.0947,0.796972497698,2.4761422793800136
"Cc1ccc2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC(F)F)[nH]c2c1
",4.23822,0.503508001347,2.2836737202328923
"Cc1ncsc1-c1nc2ccccc2n1CC(=O)NC[C@H](C)C[C@@H](C)O
",2.99142,0.6613040035109999,3.3593017009511605
"COC(=O)c1ccc(Oc2ncnc(Oc3cccc4cccnc34)c2[N+](=O)[O-])cc1
",4.3042,0.245077361111,2.403730151311992
"Cc1nc2ccccc2n(CC(=O)N[C@H]2CCCc3ccccc32)c1=O
",2.89872,0.785741195018,2.5530697911522497
"CC[C@H](NC(=O)N1CC[C@H]2OCCC[C@@H]2C1)c1cccc([N+](=O)[O-])c1
",3.2564,0.658187142475,3.381175471189791
"C[C@H]([NH2+][C@H](C)Cc1ccc(Cl)cc1)C(=O)NC(C)(C)C
",2.1376,0.8623472127320001,3.6481185196331762
"C#CCNC(=O)C[NH+]1CCCN(C(=O)/C=C(\C)C(C)(C)C)CC1
",-0.1546,0.576718761017,4.581211082106592
"COC(=O)C[C@@H](C(=O)OC)c1ccc(O)cc1
",1.2119,0.8077344282279999,2.4864358734957013
"Cc1cccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cnsn2)n1
",-0.23798,0.692804978259,4.463782850067194
"CC[C@@H](NC(=O)c1n[nH]c(C(C)C)n1)c1ccc(Br)cc1
",3.5717,0.8440591293340001,2.9697923146937035
"C[C@@H]1c2ccccc2C=CN1C(=O)C1CCCC1
",3.7507,0.7116083563160001,2.9811815146627527
"CCC1=C(C)[C@@H](C(=O)N2CCC[C@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)N=N1
",2.7305,0.7291558531290001,3.566157598996313
"CCc1cccc(C)c1NC(=O)c1ccc(C)cc1
",4.11814,0.842401921328,1.5507319623924438
"C[C@@H](NC(=O)[C@@H]1c2ccccc2CC(=O)N1C)c1ccccc1
",2.6196,0.94445524245,2.8979142913430707
"C[NH+]1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1
",0.9709,0.893834554367,2.9981530596871195
"Cc1nc([C@H]2CCCN(C(=O)Cc3csc(C(C)(C)C)n3)C2)no1
",3.08072,0.841829356056,3.1574589518324534
"Cc1oc(C[NH+]2C[C@@H](C)[C@@H](C)C2)cc1C[NH2+]C1CC1
",0.48452,0.813364833477,5.882712269688344
"O=C(Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21
",2.61,0.506742511738,2.4193313271679
"Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)c2C)cc1
",3.3730800000000003,0.549820229142,3.1681401029395517
"COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
",3.99402,0.416391555249,3.449349509703813
"CCCC[NH+](CCO)Cc1ncc(C)o1
",0.16032000000000002,0.695613927181,4.6942449809320665
"O=C(NCC1CCCCC1)c1cccc(NC(=O)c2cnc3nccn3c2[O-])c1
",2.3653,0.692877868679,2.6765753610816656
"[NH3+]C[C@@H](c1c(F)cccc1Cl)c1c[nH]c2ccccc12
",3.3342,0.72921195097,3.1728472063917668
"NC(=O)c1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c(F)c1
",2.3626,0.7723696115629999,1.944622622994542
"CC[NH2+][C@H]1CCCC[C@@H](Cc2nc3ccccc3n2C)C1
",2.648,0.858520185851,3.846912142099496
"C[C@@H](c1nc(-c2ccccc2)no1)[S@](=O)Cc1nccn1C(F)F
",3.3381,0.667699252413,3.7173934553213153
"CSc1ccc(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
",4.248,0.703907977785,2.049746413457473
"CCN(CC)S(=O)(=O)c1ccc(N2c3ccccc3C[C@@H]2C)nc1
",3.1948,0.822627241143,2.7514049908680445
"O=C(CCC(F)(F)F)N[C@@H]1CCCc2cc(OC(F)F)ccc21
",4.1241,0.78966876031,2.8559065801569297
"CN(C)c1[nH+]c2c(cc1C(N)=O)COC(C)(C)C2
",0.5169,0.8480167406419999,3.9329077336842233
"CC1(C)CC2(C[C@@H](c3ccc4c(c3)OCO4)[C@@H]1NC(=O)c1ccccc1)OCCO2
",3.8606,0.807342404441,3.983438363508117
"CN(Cc1ccccc1)c1ccccc1NC(=O)NC[C@H]1CCS(=O)(=O)C1
",2.8792,0.792629222682,2.7085163454446928
"Cc1cc(C)cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1
",4.80344,0.537893462633,2.0828212198763385
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CC=C(c2ccccc2)CC1
",3.641480000000001,0.836211456901,2.6080543070960007
"CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OCCO
",1.7061,0.724511171988,3.3609962063261167
"CCO[C@H](CCn1nnc2c(cnn2C)c1=O)C(=O)[O-]
",-1.9299,0.6423175726470001,3.6226885166604466
"CC(C)NC(=O)c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CC=C[C@@H]21
",5.2129,0.395145801523,3.5429924308813114
"C[C@H](Cc1ccccc1F)C(=O)N(Cc1ccco1)C[C@H]1CCCO1
",3.8051,0.742999391433,3.0602614350192514
"CCC[C@@H](C)C(=O)N[C@H]1CCN(c2ccccc2)C1=O
",2.3443,0.8966284108700001,2.7962493458824
"Cn1c(=O)c(N2CCC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C2)nc2cccnc21
",2.3851,0.507149060067,2.904910967161449
"C[C@@H]1C[C@H]1c1ccc(C[NH+]2CCC[C@@H]2CCCO)o1
",1.7228,0.827217837473,5.049822795682083
"CC[NH+](Cc1ccc(F)c(F)c1)Cc1nc(C2CC2)no1
",1.8302,0.8897024219249999,3.9288296118208894
"CCOCC(=O)N/N=C/c1ccccc1OCC
",1.5719,0.595348533625,1.9785556974851275
"CNC(=O)[C@H](C)CN(C)C(=O)c1cccc(CN2CCOCC2)c1
",0.9729,0.854857684928,2.6451719254260246
"Cc1cccc(NC(=O)[C@@H](C)[NH+]2CCC[C@H](c3nncn3C(C)C)C2)c1C
",2.26534,0.850361367695,4.387887795984431
"CN(CCc1cccs1)C(=O)[C@H]1CNCc2ccccc21
",2.636,0.938091773552,2.9571136522594728
"CC1(C)C(=O)N(Cc2ccccc2Br)S1(=O)=O
",1.8997,0.841896556885,2.8471127356867085
"CCN(C(=O)CSc1nc(-c2ccccc2)cs1)[C@@H]1CCS(=O)(=O)C1
",2.9378,0.696147798577,2.846598294094917
"CC(C)(C)CC(=O)Nc1ccc(-n2ccnc2)cc1
",3.247,0.902372098811,2.059418754845272
"CC1(C)CC[NH+](Cc2cccc(C#N)c2)C1
",1.37308,0.801265192969,4.271934623190768
"O=C(c1ccc(F)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1
",5.1086,0.599405039961,2.0789935438689504
"O=C1N=C(COC(=O)c2cccnc2Cl)N=C2S[C@H]3CCCCC3=C12
",3.215,0.589003594855,3.827788922480616
"C/[NH+]=C(/NC[C@@]1([NH+](C)C)CCC[C@H](C)C1)NC(C)C
",-1.2662,0.401448282724,5.353484707977987
"C=C(Br)CNC(=O)[C@@H]1CSCN1C(=O)/C(C)=C\CC
",2.269,0.778125511313,3.5883049556203463
"C[C@@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)C[C@H]1O
",1.9486,0.8364908121529999,3.398427402183212
"O=C([O-])CN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S
",0.3133,0.352196345941,3.4479353173473783
"COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1
",4.46466,0.4687817744560001,2.9192805145748064
"Cc1oc(C)c(C(=O)NCCCn2cccn2)c1C
",2.22146,0.8416912425499999,2.3491194805346765
"C#CCOc1ccc(F)cc1NC(=O)N(C)C[C@H](C)C(=O)NC
",1.6835,0.789678077627,2.984347558533392
"CC(C)(C)c1cc(C(=O)NCCc2nc3ccccc3s2)no1
",3.5543,0.7755428865360001,2.3714072285951358
"COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)on2)n1-c1ccccc1
",3.97012,0.435590168325,2.186158913374795
"CC[C@@H](C)Sc1nnc(-c2cn(C)nc2OC)n1C
",2.1148,0.788724738055,3.1322262747989056
"COc1ccc(CNC(=O)c2scc(-c3ccccc3)c2-n2cccc2)c(OC)c1
",5.153,0.433933752346,2.325288886849595
"COC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
",2.3005,0.753560487754,2.0497805000439002
"NNC1=NC(=O)C2=C3CCN(Cc4ccccc4)C[C@H]3SC2=[NH+]1
",-0.8571,0.5091883050899999,4.075240088439692
"COC(=O)CCN(C(=O)c1cnn(-c2ccc(F)cc2)n1)C(C)C
",1.8201,0.7583820628910001,2.4497321046893177
"COc1ccc(Br)cc1/C=C/C(=O)N[C@@H](C#N)C(C)(C)C
",3.52538,0.82497192053,3.0579678451976817
"Cc1ccc(NC(=O)NCCn2cccc2)cc1OCC1CCOCC1
",3.42362,0.781563407218,2.4052681534312725
"C[C@@H](NC(=O)c1scnc1C1CC1)c1ccc2c(c1)CCC(=O)N2
",3.3962,0.877505340367,3.1277630242306436
"Cn1c(CCCNC(=O)[C@H]2CCCO2)nc2cc(NC(=O)c3ccccc3)ccc21
",3.0534,0.5839860060409999,2.6536004458326157
"Cn1cnnc1CCNC(=O)NCc1ccc(C(=O)[O-])o1
",-1.1865,0.7269243717049999,2.8946540506798883
"CC(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
",0.8784,0.847300405308,2.315761881526658
"CCS(=O)(=O)CCNC(=O)N[C@@H](c1ccccc1)c1ccccn1
",1.9049,0.805506977033,2.6596204902939924
"O=Cc1cc(F)ccc1Oc1cccc(Cl)c1Cl
",4.7373,0.7277200637610001,2.0703609644534553
"Cc1ccc(C(=O)CCC(=O)Nc2ccccc2-c2ncc[nH]2)cc1
",3.98672,0.6464549935849999,2.0774358515612565
"Cc1ccc([C@H](N)C2([NH+](C)C)CCCC2)cn1
",0.8471200000000001,0.8268172969600001,4.2008239899121245
"Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H]3CCC[C@@H](C)C3)cc2)cc1
",4.10432,0.781563742146,2.6105418286968263
"CCOC(=O)c1[nH]ncc1CN1C[C@H](c2ccccc2Cl)OC[C@@H]1C
",3.2018,0.813726499795,3.353012193415786
"CS(=O)(=O)Nc1ccccc1NC(=O)c1cccc(F)c1
",2.4495,0.910341063772,1.7389422941722223
"COc1cccc(C(N)=O)c1OCc1ccc(F)c2cccnc12
",3.0604,0.7726372940690001,2.164788686342961
"Cc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c2c3c(sc2n1)CCC3
",5.48412,0.315552932911,2.5209978216238054
"Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)[C@H]2CCO[C@@H]2C)c(C)c1
",2.5684400000000003,0.910003936116,3.525789577286829
"CC[NH+]1CCN(c2ccc(NC(=O)C3CCCC3)c(C(=O)[O-])c2)CC1
",-0.0964,0.805575858514,3.5508618537281054
"O=C([O-])CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1
",1.6104,0.645310405023,3.5978427485988536
"Cc1ccc(C(=O)Nc2cccc(F)c2C(=O)[O-])c(F)c1
",1.88902,0.943957724447,2.2928573856143544
"Cc1ccc(C[NH+](C)C[C@@]2(O)CCCN(Cc3ccc(F)cc3)C2=O)cc1
",1.70252,0.818413787138,3.692600533150268
"Nc1[nH]ncc1-c1ccc(F)cc1
",1.798,0.7022730273219999,2.0917000410691173
"CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1cnc(C2CCC2)s1
",1.8263,0.8734012779639999,4.5749731341931374
"C[NH+]1CC[C@@H](Cc2nccnc2C(=O)[O-])C1
",-2.0828,0.674895169022,5.238562520344788
"CC1=C(CCNC(=O)c2cnc(-c3ccccc3)nc2)[C@H](C)N=N1
",3.3918,0.898296737034,3.1549646374511813
"CC[C@](C)(C[NH3+])O[C@H]1CCOC2(CCC2)C1
",1.5153,0.8001870871310001,4.93094216469072
"CCOC(=O)CCN(C)C(=O)[C@@]1(C)CCCO1
",0.9671,0.684797423553,3.1541425624589103
"CC(C)(C)c1ccc(OCC(=O)NCC2(CO)CC2)cc1
",2.2516,0.846845641763,2.1646638633471493
"N#C/C(=C\c1ccco1)C(=O)N[C@@H]1CCc2ccccc21
",2.99028,0.685948744153,2.8007020507462315
"COc1cccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)c1F
",3.57274,0.913126409926,2.56984174049836
"OC[C@@H](CCc1cccs1)c1cccc(F)c1
",3.5959,0.8378658240449999,2.630519417281107
"CN(Cc1cc(C2CC2)[nH]n1)C(=O)[C@@H](c1ccccc1F)N(C)C
",2.6875,0.882125247688,3.171271539245041
"Cc1cccc2cc(/C=C3\SC(=N)NC3=O)c(N3CCOCC3)nc12
",2.5184900000000003,0.809316345055,2.9218973900227962
"CNC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cc1cccc2ccccc12
",3.0862,0.7839765763169999,2.54789502192148
"COc1cc(/C=C2/SC(=S)N(c3cccc(O)c3)C2=O)ccc1O
",3.5122,0.6308113118299999,2.2745515181117177
"Cc1ccccc1[C@@H]1CCN(C(=O)c2c[nH]c3ccccc3c2=O)C1
",3.46622,0.764253656805,2.522400460942155
"O=C(CSc1nccc([O-])n1)n1c2c(c3ccccc31)CCCC2
",2.8162,0.538777182233,2.9319426940999094
"Cc1noc([C@@H](Nc2snc(Cl)c2C#N)C(C)C)n1
",3.1688,0.919043174153,3.674300535153936
"Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1
",2.10752,0.6939550770659999,2.165783253164687
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)Nc1ccccn1
",1.6062,0.7916392274099999,3.9387754230787126
"CSc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])cc2F)cc1
",3.728,0.461199845993,2.0980694433035048
"COc1ccc(N2C(=O)C3=CN=NC3=N[C@@H]2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
",3.2167,0.689998251929,3.578115750932864
"O=C(OCC#Cc1ccccc1)c1ccc(CN2CCCC2=O)cc1
",3.0175,0.631323643722,2.144849339443238
"COC(=O)[C@H]1CN(Cc2ccc(-c3ccncc3)cc2F)CCO1
",2.2615,0.8068166659720001,2.7332107912973367
"CN(CCCS(C)(=O)=O)C(=O)CCc1cscn1
",0.9688,0.761024497753,2.595974923637128
"CCN(Cc1ccccc1)C(=O)c1ccc(F)cc1
",3.488,0.8024950026090001,1.5052233024988766
"CN(C)c1cccc(C(=O)N[C@H]2CC(=O)N(C3CCCCCC3)C2)c1
",2.8061,0.850026789622,2.6413768423072685
"O=C(Cn1cnc2ccc(I)cc2c1=O)c1cccs1
",2.9455,0.5008745239419999,2.317164378387389
"CC[C@@H](NC(=O)c1ccc(CNC(=O)[C@H]2CCCO2)cc1)C(=O)[O-]
",-0.2599,0.7391231757439999,3.1286137835444534
"C[C@@]1(C(=O)NCc2ccccc2)CCCN(C(=O)NCCc2ccccc2)C1
",3.3572,0.793267674053,2.5378131796845853
"C#Cc1cc(F)c(NC(=O)NC[C@H]2CC[NH+](CCC)C2)c(F)c1
",1.3824,0.712399605767,4.51339804873952
"Cc1ccccc1NC(=O)N[C@@H](C)[C@H](C)CO
",2.13342,0.7524192959880001,2.70016022549922
"Nc1nccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1
",0.7083,0.869692443169,5.2718941609227015
"O=C([O-])c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
",2.7832,0.489681032526,2.5781339722172127
"COc1cccc(/C(C)=N\NC(=O)c2cnccn2)c1
",1.6392,0.682244632052,2.10040405450075
"CC(C)CC1=C[C@@H]([C@H]2NN=C3SC(c4ccncc4)=NN32)N=N1
",2.7567,0.917127117056,4.607166217511047
"O=c1ccc(-c2ccc3c(c2)OCO3)nn1C1CCCCC1
",3.1442,0.842770846042,2.2564291560033247
"c1ccc2c(c1)SC[C@H]2[NH2+]CC1CCOCC1
",1.8234,0.891402291075,3.9532501957463406
"Cc1c([C@H]([NH2+]Cc2ccc([S@@](C)=O)cc2)C(C)C)oc2ccccc12
",3.93932,0.702463701665,4.0059520943599125
"COCc1cccc(CNC(=O)N2CCCCC[C@H]2c2ccncc2)c1
",4.0549,0.849749763911,2.5942932891279598
"COc1ccccc1CC(C)(C)NC(=O)C[C@H](O)c1cccc(F)c1
",3.3953,0.792581044285,2.6905496248217524
"CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCCC[C@@H]2CO)c1
",3.0215,0.595102031287,3.094556179247584
"O=C(NCc1cccs1)C(=O)NC[C@@](O)(c1ccco1)C1CC1
",1.3713,0.70342000781,3.280879056910944
"COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1
",3.7788,0.35712336693700003,2.22946103814407
"CN(C)C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
",3.8002,0.637117636347,1.9822514072718784
"COc1c(C)c[nH+]c(Cn2ncc(Cl)c(Cl)c2=O)c1C
",2.0379400000000003,0.874846424281,3.5970824620581037
"Cc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3F)CC2)cc1C
",3.69832,0.599979244719,2.2192182695303284
"CCN(C(=O)C[C@H]1SC(N)=NC1=O)[C@@H](C)c1ccc(F)cc1
",2.082,0.90379381085,3.2715874021832123
"N#C/C(=C/c1ccc(C#N)cc1F)C(=O)c1ccc(Cl)cc1F
",4.27976,0.460008361872,2.468933179567241
"C[C@]1(C(=O)Cc2cc(F)ccc2F)CCCO1
",2.6455,0.808631538915,3.1073667067697346
"CCc1cc(C#N)c(NC(=O)c2ccnc3ccccc23)s1
",3.98268,0.767765215722,2.293967313230713
"CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cc(Br)c[nH]1
",3.6508,0.862494606879,2.294772267647025
"Cc1cc(C(=O)N[C@@H](CC(C)(C)C)c2ccc(F)cc2)on1
",4.02942,0.8941416472700001,2.7158610434907318
"C[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(F)ccc1O
",2.874,0.593051437241,2.7405127930464435
"CCc1nn2c(c1-c1ccc(OC)c(OC)c1)NC(=O)[C@H]2CC(=O)Nc1ccc(C)cc1C
",4.26854,0.540057997376,3.134194450765639
"C#Cc1cc(F)c(NC(=O)N(CC)Cc2ccc(C[NH+](C)C)cc2)c(F)c1
",2.6446,0.7492557199500001,3.221028664540724
"CCCc1cc(NC(=O)N[C@H]2CCOC2)n(C)n1
",1.283,0.857688155868,2.989646098721227
"CCc1ccccc1CN/C(NC1CCN(c2cccc[nH+]2)CC1)=[NH+]\C
",0.4777,0.552403444034,3.761692040070949
"Nc1nc(Cl)cc(N[C@H]2CC(=O)N(Cc3ccccc3)C2)n1
",1.9252,0.846648381223,2.7765319226116105
"CC[NH2+][C@@H](Cc1cccc(Cl)c1)C1C(C)(C)C1(C)C
",3.5166,0.830457096525,3.744389552905415
"CC(C)NS(=O)(=O)c1ccc(NCc2cn3cccnc3n2)cc1
",2.0281,0.7169721503030001,2.3910898175646804
"C#Cc1cccc(NC(=O)NNc2ncccc2Cl)c1
",2.8649,0.595774289976,2.35041215166674
"Cc1cccc([C@H](C)[NH2+][C@H](c2nc(-c3nc[nH]n3)no2)C(C)C)c1
",2.18482,0.725295854807,4.487785310524936
"CCn1cc([C@H](N)C2([NH+](CC)CC)CCCC2)cn1
",1.1403,0.8205307057610001,4.4739917822232655
"Cc1sc(-n2cccc2)c(C(=O)N2CCN(c3nccs3)CC2)c1C
",3.5745400000000003,0.688420436133,2.6101858515612584
"O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
",4.1963,0.442653256514,2.1868493329730274
"C[NH+](Cc1ccc(C[NH2+]C2CC2)cn1)CC1CC1
",-0.2679,0.7068473299079999,5.054525736730279
"Cc1cc(C)c(-c2csc(NC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)n2)cc1C
",4.81066,0.6024660463229999,3.8228304690062433
"Cc1[nH+]ccn1CCCNC(=O)c1cccc(Br)c1O
",1.89882,0.8222799900159999,3.253897114072757
"CC1(C)C(NC(=O)c2cc(F)c(F)cc2C(=O)[O-])C1(C)C
",1.4927,0.927460193953,3.024311835236234
"Cc1cc(NC(=O)CC[C@H](C)O)[nH]n1
",0.81762,0.678968677868,3.3253229278665577
"CCCCC/C(C)=N/NC(=O)C1CCCCC1
",3.6391,0.417041557869,2.149396389532864
"CCO[C@@H](C)c1noc(CN2CCC[C@@H]2c2noc(C)n2)n1
",2.19562,0.804224827395,3.6542165230623342
"Cc1cc(C)cc(C2(C(=O)NCCc3cccnc3)CC2)c1
",3.08894,0.909127251027,2.231906483737625
"CC(=O)N1c2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H](C)C3)cc2C[C@@H]1C
",3.1833,0.8155575985269999,3.3623919933999757
"CCCN[C@H](c1sccc1C)C(F)(F)C(F)F
",3.99762,0.742579183186,3.5089358066060683
"CC1(C)CN(C(=O)c2ccccc2-c2ccccc2)CC[S@]1=O
",3.3367,0.832724432985,2.949201897147629
"COC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@H]1c1ccccc1Cl
",2.129,0.767395118362,3.3693983840736763
"O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)NCc1ccccc1
",3.0533,0.38190705309,2.0559919510021203
"C[C@H](NC(=O)COc1cccc2c1OC(C)(C)C2)C(N)=O
",0.7689,0.852282482443,2.7710600516754145
"CC(C)C[C@H]1CCCN1C(=O)C1C[C@H](C)O[C@@H](C)C1
",3.2271,0.773223102708,3.4945497599194475
"COc1ccc(CC(=O)c2ccc(OC)c(F)c2)cn1
",2.6633,0.7840777534000001,1.9635616745123183
"CCCCS(=O)(=O)NC1CCC([NH+]2CCCCC2)CC1
",1.0859,0.781758095398,3.85611336624164
"Cc1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]cn3)C2)ccc1N1CCOCC1
",1.93472,0.882764984736,3.0353140343854417
"CCN(C)C(=O)CCC(=O)c1cccs1
",2.1893,0.7224603161759999,2.1471909049202385
"O=C(NCc1cnn(-c2ccccc2)c1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",0.8812,0.7856071593880001,4.281349062007044
"N[C@H](c1cc(Br)ccc1F)c1c(F)cccc1F
",3.9145,0.863224735585,2.621812688434036
"COc1ccc(C)cc1S(=O)(=O)N(CC(=O)[O-])c1ccc(C)cc1
",1.25724,0.793401913719,2.383117064345047
"C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC[C@@H]1CCCO1
",3.9382,0.556827260342,3.081706886640617
"COC(=O)C(C)(C)[C@H]1CCCN(c2c(F)cc(C#N)cc2F)C1
",3.25208,0.78872629875,3.1673356478634167
"Cc1ccc(SCCOc2ccccc2F)nc1
",3.70022,0.589496484917,2.0059527040984233
"CN(CC1CC[NH+](C)CC1)C(=O)c1ccc(F)cc1
",0.8224,0.8735743736020001,3.267801338299553
"O=C(COC(=O)c1ccccc1I)Nc1cccc(Cl)c1
",3.7401,0.5937065928540001,1.7713179359471614
"C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1cccc(Cl)c1
",3.8851,0.745234524629,2.6008497531681503
"CCCc1ccc([C@]2(C)NC(=O)N(C[C@@H]3CC3(Cl)Cl)C2=O)cc1
",3.5999,0.631862398282,3.2532411628834397
"Cc1cc(-n2c(C)cc(C(=O)COc3ccc(F)cc3Cl)c2C)no1
",4.44476,0.602151574763,2.3300164535679464
"CCc1nncn1CCNC(=O)c1ccc(Cl)nc1Cl
",1.9723,0.861168902417,2.5891284327540753
"NC(=O)N1CCC[C@H](C(=O)NCc2ccccc2)C1
",1.0935,0.86565425198,2.2082443221361854
"CN(C[C@H](O)C1CC1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",2.012,0.5948300498820001,2.888686268210812
"COc1cccc2c1N[C@H](c1ccc(O)cc1O)[C@H]1CC=C[C@@H]21
",3.9329,0.710758624628,3.4603452155118517
"COc1ccc2nc(NC(=O)Cn3ccc(=O)c4ccccc43)sc2c1
",3.2585,0.592583481573,2.1403002586944293
"CCC[C@@H]1CN(C(=O)[C@@H](C)OC)CCO1
",1.0488,0.7128942569490001,3.100808327027389
"CC(C)(C)n1nccc1NC(=O)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.0975,0.68136120234,4.877823101971102
"CSC[C@H](C)NC(=O)N1CCC[C@@H]([NH+](C)C)C1
",0.0564,0.77045047478,4.470676947907246
"C[C@H]1CCCN(C(=O)NCc2ccc(C#CC[NH3+])cc2)C1
",1.2215,0.798656311655,3.1494689990438367
"CC(=O)c1csc([C@@]2(C)CCCO2)n1
",2.3713,0.705394977507,3.6038440116410815
"COc1c(NC(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)nn1C
",4.28052,0.554065642917,2.3676972649314365
"Nc1ccc2nc(S(=O)(=O)Cc3cccc(O)c3)oc2c1
",2.0895,0.720506182305,2.46392132577767
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)cc1
",0.10652,0.859514228994,2.5668853582618443
"CCc1ccc(CC)c(NC(=O)C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c1
",3.9872,0.760145248062,3.1431427760635824
"Cc1cc(C)nc([C@H](C#N)C(=O)CCNC(=O)Cc2ccccc2)n1
",2.01872,0.838391727087,2.8380173840190785
"CCN(CC)S(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
",2.9493,0.4642094100600001,2.393885518619713
"CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NCc1cccc(Cl)c1
",2.9038,0.912358266817,2.768979505029192
"COc1cccc(CCCN[C@H]2C[NH+](C(C)C)C[C@@H]2C)c1
",1.529,0.752175553459,4.130224729676364
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)c1
",4.774,0.562810113805,1.986669584174706
"CC(C)OC(=O)CC[NH+]1CCC[C@@H]1c1cccc(F)c1
",1.8872,0.8402354521950001,4.274563631596685
"C=CCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)nnc1C1CC1
",4.43634,0.439050358887,2.4181908200249906
"CC(C)Nc1cccc(CNC(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)c1
",2.7055,0.7638913883,2.9125072482724708
"CNC(=O)[C@H](C)CN(C)C(=O)Cc1ccc(-c2csc(C)n2)cc1
",2.50152,0.873845265213,2.7670687420422446
"C[NH2+]Cc1ccc(Br)cc1SC[C@@H](O)CO
",0.5876,0.6870587676119999,3.9856609868271313
"CC[C@@H](C)n1ncc(C(=O)N2CCC[C@@H](N3CCCC3=O)C2)c1C1CC1
",2.9585,0.80530282737,3.4108909527952065
"Cc1cc(C(=O)NCCCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
",3.91922,0.478277847281,1.806724628743064
"O=C(CCCC1CCCCC1)Nc1cccc(-c2nnn[n-]2)c1
",3.1849,0.8726167487950001,3.0371171485394437
"COc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)nc12
",3.9867,0.604140405488,2.3167137020090305
"C[C@H](NC(=O)c1occc1-c1ccccc1)c1ccc(-n2ccnc2)cc1
",4.6233,0.541617092332,2.678088039573348
"Cc1cc(F)cc(/C=C/C(=O)[O-])c1
",0.89722,0.642154129217,2.8125056840747598
"O=C(COc1ccc(OCc2ccccc2)cc1)N1CC[C@H](O)C1
",2.2376,0.8860357940170001,2.2190655452390478
"CCSc1nn(CC(=O)Nc2ccccc2Cl)c(N)c1S(=O)(=O)c1ccc(C)cc1
",4.0106199999999985,0.4931690444470001,2.4521856175389316
"CCOc1nc2ccccc2nc1N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
",4.2147,0.615907547434,2.1790846428177666
"FC(F)(F)c1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1
",3.3686,0.791195464964,3.131325342352156
"C[C@@H]1CC(C)(C)C[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2)C1
",3.5699,0.785104523682,4.869305170092833
"CCOc1ncccc1CNc1ccc(C(F)(F)F)cn1
",3.5062,0.8963940243340001,2.211132799050162
"C[C@@H]1CCCN(C(=O)CCc2ccco2)C1
",2.4707,0.7847088107100001,2.4543572318864206
"CCOC(=O)N1[C@H](C(=O)OCC(F)F)CC[C@@H]1c1ccc(C)o1
",3.05832,0.766715821947,3.579527444343915
"CCC(=O)c1ccc(OCc2nc(-c3ccccn3)no2)cc1
",3.3033,0.638700983848,2.078171919931353
"Cn1cc(CNC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cn1
",3.1264,0.570204581307,2.3812188595122965
"N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)[O-]
",3.27568,0.623707101675,2.8246464727256946
"O=C([O-])C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
",1.6798,0.896782775609,2.8051863273980646
"CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC[C@H]2CCC[C@H](C)C2)cc1F
",3.2852,0.75840960065,4.0015989915803365
"CC(C)c1ccc2c(cnn2C)c1Br
",3.4592,0.744234221428,2.5139113549229077
"O=C(Cc1ccc(-c2ccccc2)cc1)NCC1CCN(c2cccc[nH+]2)CC1
",3.743,0.6811739083499999,2.7829235977287383
"CCC1(CC)CC[NH+](CC[C@H](NC)c2cccc(Cl)c2)C1
",3.0856,0.7813975400159999,4.3681723981535265
"CCn1c([O-])c2ccc(C(=O)N[C@H](C)CC#N)cc2nc1=S
",1.89127,0.8749500241299999,3.4556125819522703
"COc1ccccc1/C=C/C[NH+]1CCCN(c2cccnn2)CC1
",1.2936,0.909906081162,3.8848110645085097
"CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ncoc2C(C)C)C1=O
",4.0746,0.714932355794,3.3134659558343036
"O=C(NCCC1=CCCCC1)c1csc(Nc2cccnc2)n1
",3.902,0.763249225912,2.428124614602792
"CCOC(=O)[C@H](CC(C)C)c1nc2ccc(F)cc2[nH]1
",3.3948,0.835943572364,2.81775620896814
"C[NH+](C)CCCn1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O
",-0.4218,0.553957564319,3.246313925403665
"CCN(c1cc(C)ccc1[N+](=O)[O-])[C@@H]1CC[NH2+]C1
",1.06522,0.65050473817,4.031261573834351
"O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
",3.7823,0.587317792338,1.8797609268729865
"C[C@H](Cc1cccc(Cl)c1)NC(=O)Cn1c([S-])nnc1-c1cccs1
",3.3132,0.643106604745,3.2299514901945923
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cn2ncsc2=S)CC1
",2.71099,0.821520431646,2.573171573373692
"CC[NH+]1CCC[C@H]1CNC(=O)NCc1ccc(N(C)S(C)(=O)=O)cc1
",-0.0512,0.648916677745,4.099110766122931
"CCCNC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)[C@@H](C)CC
",2.5068,0.832557927501,3.1321432183378817
"O=C(c1n[nH]c2c1CCCC2)N1CCC(c2n[nH]c(C3CC3)n2)CC1
",2.3038,0.898298803328,2.7978453352282755
"C[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1ccsc1
",1.6797,0.871858994688,3.62954523993717
"Cc1ccc(NC(=O)C2CC[NH+](Cn3nc(C4CC4)n(Cc4ccccc4)c3=S)CC2)nc1
",2.93431,0.524161305144,3.4071882518758527
"N#Cc1ccc(OC[C@@H](O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
",2.66008,0.7320813359039999,2.8906633983917462
"Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/O)c3ccccc32)cc1
",4.00582,0.290841417842,4.074646400336881
"Cc1ccc([C@@H]2CC(=O)NC3=NC(SCc4ccccc4Cl)=NC(=O)[C@H]32)c(C)c1
",4.4046400000000006,0.757709583146,3.7488727751480764
"CC[C@H](C)[C@@H](C)[NH2+][C@@H](CCC#N)c1ccccc1
",3.02948,0.779151139065,4.153373567830632
"Clc1ccc2sc(Nc3ccc4c(c3)OCCO4)nc2c1
",4.4645,0.724274634163,2.11776297527088
"Cc1ccc([C@@H](C)NC(=O)c2csc(C#CCCO)c2)o1
",2.87442,0.8471620001100001,3.2339920629291026
"O[C@H](Cc1ccc(I)cc1)c1ccc(Cl)cn1
",3.6157,0.8276351566600001,2.6311571527599167
"CCc1ccc2nc(NC(=O)[C@@H]3CCO[C@H]3C)sc2c1
",3.2222,0.929355066461,3.1657638484850605
"COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1
",5.3174,0.604741216915,2.5786416931714005
"C[C@H]1[C@@H](C)SCCN1C(=O)c1ccc(S(N)(=O)=O)c(F)c1
",1.4391,0.897510563811,3.3473205775165384
"CCOc1ccc([C@@H](NC)C(C)(C)[NH+](C)C)cc1
",1.2689,0.8052946135250001,3.5188540738343503
"Cc1cc(CNc2nc3ccccn3c2[N+](=O)[O-])c2[nH]c(C)c(C)c2c1
",4.26116,0.408192567599,2.755697561118033
"CN(C)c1ncc2c(n1)CCN(C(=O)c1cc3ccccc3o1)C2
",2.4873,0.724497365368,2.452917084926474
"O=C(Nc1ccccc1F)N1CCn2cccc2[C@H]1c1ccc(F)cc1
",4.4034,0.69721942469,2.608103637306096
"N#Cc1ccc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc1
",2.16608,0.931527708603,2.470950847729002
"Nc1ccc(=O)n(CCOc2ccc(C(F)(F)F)cc2)c1
",2.5283,0.941846752725,2.0934038326337614
"Cc1nc([C@]2(C)CCCO2)ncc1[C@@H](C)[NH3+]
",1.11352,0.8256990983050001,4.521523359505627
"O=C(C[NH+]1CC[C@](O)(C(F)(F)F)C1)Nc1ccc(Cl)c(Cl)c1
",1.5139,0.7749016200200001,4.2576563070072035
"C=CCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2
",2.9949,0.7494116721080001,3.7896984339358273
"C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1nncs1
",2.0503,0.8315859762379999,2.6918117703622304
"Cc1ccc([C@@]2(C)NC(=O)N(CCn3c(=O)oc4cccnc43)C2=O)cc1
",1.76512,0.7150867904699999,2.9321764011784333
"CC(C)c1csc([C@H](C#N)C(=O)c2ccc(OC(C)(C)C)cc2)n1
",4.93388,0.691638073765,2.9902101944360067
"CCNc1cc(C[NH+]2CCC(CC)CC2)ccc1[N+](=O)[O-]
",2.2315,0.625785338163,3.6824767364686743
"COc1ccc2cc([C@@H](C)[S@@](=O)c3nncn3C(C)C)ccc2c1
",3.8896,0.682077589678,3.5483279052436494
"C/[NH+]=C(/NCC1([NH+](C)C)CCOCC1)N[C@@H](C)c1ccc2ccccc2c1
",-0.1599,0.451097835038,4.276512349440697
"CC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)c1
",2.70102,0.696919175358,2.592033648122808
"C/C(=N\NC(=O)c1cccc(Br)c1)C1CC1
",2.9648,0.664878110813,2.1427593145091706
"CCOC(=O)c1sc(N(C)C(=O)c2ccc(F)c(F)c2F)nc1C
",3.3221199999999995,0.610279461145,2.472482803990019
"Cc1cc(S(=O)(=O)n2nnc3ccccc32)c(Br)cc1Br
",3.50172,0.6094893341309999,2.4965727981510017
"CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1
",1.7576,0.6123556951910001,2.080977559234775
"COCCCOC1CN(C(=O)C2C[C@@H](C)O[C@H](C)C2)C1
",1.4539,0.700142241251,3.3451843858424386
"COC(=O)c1oc([C@@H](C)N2CCC[C@H]([NH+]3CCCC3)CC2)cc1C
",1.96882,0.8594883406470001,4.623247527719505
"CC[C@H](C)C[C@H](C)NC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",3.1843,0.835590804454,3.116196077274812
"C#CCNCC(=O)N[C@@H](C)CCc1ccccc1
",1.3467,0.567441119816,2.5708216643320885
"CC[C@@H](C#N)OC(=O)[C@@H](C)NC(=O)C1CCC1
",1.13658,0.737533478749,3.1987575499139345
"COc1ccc(C(=O)CCC(=O)NCc2cc(C)oc2C)cc1F
",3.32344,0.7751438185420001,2.1700859508431662
"COc1ccc([C@@H](C)NC(=O)CCC(=O)[O-])cc1OC
",0.4111,0.798117368469,2.7093342509261813
"CC(C)(C(=O)[C@@H]1CCOC1)N1CCOCC1
",0.7028,0.7237180112639999,3.2797530847292284
"Cc1ncccc1-c1nnc([S-])o1
",1.34582,0.6451181184839999,3.289426028595104
"COCc1cccc(C[NH2+][C@H]2CSCCC2(C)C)c1
",2.4281,0.8961302170559999,4.008839193931056
"CCC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)C[C@@H]1[NH3+]
",0.32254,0.8834037564899999,3.954596925172557
"CNC(=O)NNC(=O)c1cc(-c2cccs2)nc2ccccc12
",2.5371,0.631801502118,2.1675034093374688
"C[C@H]1CN(C(=O)C[NH+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)C[C@@H](C)O1
",0.4788,0.861688800976,4.32502652391838
"O=C(Nc1ccc(CN2CCOCC2)cc1)[C@H]1Cc2ccccc2O1
",2.461,0.929863221739,2.426042664684358
"Cc1cc2nnc(SCC(=O)N(C)[C@H]3CCCC[C@H]3C)n2c(C)n1
",2.87034,0.789827274628,3.3602950694227545
"C[C@@H](NC(=O)NCc1ncnn1C)[C@H](O)c1ccc(Cl)cc1
",1.3898,0.783233138033,3.0926725850331493
"Cc1nnc2n1C[C@@H](CNc1nc3ccccc3o1)CC2
",2.40222,0.7992707233959999,3.101010959341603
"[O-]c1nnc(-c2ccccn2)[nH]1
",-0.0597,0.654134374007,3.2353758471221234
"C[C@H](Cc1ccco1)Nn1cccc1
",2.2558,0.802829866859,3.309056452108683
"O=C([O-])/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1nnc2c(n1)[nH]c1ccccc12
",2.2974,0.236647210194,2.9975933138934323
"C[C@H]1CC[C@H](C)N(C(=O)Nc2ccc(CNS(C)(=O)=O)cc2)C1
",2.3881,0.884323097251,2.8796395322560056
"CN(Cc1csc(-c2ccccc2)n1)C(=O)c1coc2c1C(=O)CCC2
",4.1943,0.666951306901,2.575457181771352
"CC(C)C(=O)N[C@@H]1CCC[NH+](CCn2cnc3ccsc3c2=O)C1
",0.2775,0.833885825747,4.361850468895977
"CCCCNc1ncnc2[nH]ncc12
",1.5649,0.7262069843529999,2.434201411208086
"CN(Cc1ncccc1C(F)(F)F)Cc1ncnn1C
",1.8609,0.86558037327,2.6751697814054243
"C=C(Cl)Cc1ccc(CC)cc1
",3.544,0.651915567731,1.9599051977714748
"C[C@H]([NH3+])C(=O)N(Cc1ccccc1)CC(C)(C)C
",1.6917,0.8740184632410001,3.0716492661420425
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
",3.2779,0.568593261191,3.0287920173163148
"CC(C)C[NH+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccccc1F
",3.7942,0.712928433651,4.003915065803227
"CC(C)c1ccc(CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C2CC2)cc1
",3.1656,0.756519795601,2.8170567694281767
"CC[C@H](NCc1ccccc1Br)c1nccs1
",4.1465,0.862671266224,2.6955398254443725
"O=C(NCC[C@@H]1CCCO1)c1cc2c([nH]c1=O)CCC2
",1.1625,0.877564653389,2.8889175400508496
"C[C@@H](C(=O)NCCc1ccc2c(c1)OCCO2)[NH+](C)Cc1cnn(C)c1
",-0.0466,0.7491484336480001,3.8729776300942116
"Cc1cnc(NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1
",0.29532,0.426518890438,3.6225421048482764
"COc1ccc(NC(=O)CC[C@H]2CCC[NH+](Cc3ccoc3)C2)cc1Cl
",3.1554,0.768085356839,4.015135842152424
"CC/[NH+]=C(/NCCc1ccc(-n2cccn2)cc1)N1CC[C@@H](O)C1
",-0.4725,0.5326089164419999,3.5291510397445425
"O=C(NCC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1)c1ccccc1
",2.6013,0.655942274223,2.3189507767658206
"COc1ccc(SCC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1
",3.5389,0.623514979273,2.1301870279251998
"CSCCN(C)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.2441,0.8396521850130001,3.4865840914000388
"C[C@@H]1CCN(C(=O)c2ccc3cc(Br)ccc3c2)C[C@@H]1O
",3.4452,0.839622230704,2.8131976915042447
"COc1cccc(N[C@H]2CCOC3(CCSCC3)C2)c1
",3.5519,0.90094438773,3.6080030324061663
"Cc1cc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)ccc1C(=O)NC(C)C
",2.72032,0.831259753516,2.5104462884746357
"CC(C)(C)c1ccccc1OCC[C@@H]1CCC[C@@]1(O)C[NH3+]
",2.5261,0.8745547963310001,3.7249422808132406
"COC[C@@](C)(NC(=O)[C@H](C)Oc1cccc(F)c1)c1ccccc1
",3.2710000000000004,0.832838956214,2.9440879511678766
"Cc1c(C(=O)NNC(=O)Cc2cccc(F)c2F)oc2ccccc12
",3.02312,0.7098598237989999,2.183262444967852
"CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1sc2ccccc2c1C
",3.79952,0.602716647023,2.183324750581054
"C[C@@H]1C[C@@H]([NH2+][C@@H]2CCCc3c2cnn3C)CS1
",1.2549,0.869688377173,5.076054513318205
"Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(Cl)nn3)c12
",4.067819999999998,0.7081226077699999,2.711005587617649
"CC(C)(C)C(=O)N[C@H](c1ccccn1)C1CC[NH+](CCc2ccccc2)CC1
",2.8226,0.804072696556,3.8120586925050985
"CCS(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc2c1
",2.3493,0.7149529987450001,3.266393534460116
"CCOC(=O)c1nn(-c2ccccc2)cc1C[NH+]1CCC(n2cncn2)CC1
",1.0605,0.654929644607,3.5631473195219505
"CCC[NH2+][C@@H]([C@@H]1CCOC1)C(C)(C)[NH+]1CCCCC1
",0.2123,0.72779061413,5.510645039803023
"C[C@H]1CCN(C(=O)[C@@H]2CSc3ccccc32)C[C@@H]1[NH3+]
",1.3548,0.8514182010629999,4.159547393055542
"Cc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)NCc3ccccc3)c(=O)c12
",3.77384,0.518085209678,2.2095851639599093
"C[C@H](C(=O)Nc1cccc(N2CCCC2=O)c1)[NH+](C)Cc1ccc(C#N)cc1
",1.72698,0.8110113671420001,3.6702543063095563
"CCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21
",3.3034,0.8097823594910001,2.7084409809854915
"C[C@H](NC(=O)c1ccccc1I)c1ccc(Br)cc1
",4.5447,0.681161594343,2.224605715459841
"CCOc1ccc(NC(=O)N(C)CC[C@H](C)O)cc1F
",2.459,0.8427593541220001,2.5541239945159244
"CC(C)[C@@H](C)C(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1
",2.5456,0.816908259498,3.142748775299136
"O=C(CN1CCOCC1)N/N=C\c1c(O)ccc2ccccc12
",1.3277,0.66684154667,2.17477880856511
"COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1NC(=O)[C@H]1CCC[C@@H](C)C1
",2.8818,0.7808425950300001,3.054251449287209
"[NH3+]CCCCCNC(=O)/C=N/O
",-1.0252,0.218618135282,3.5998688341351097
"C[C@H]1CN(C(=O)c2ccnc(C3CCCC3)n2)c2cc(F)ccc2C(=O)N1
",3.052,0.8738671271520001,3.2395505112788587
"CCc1ccc(Oc2ncnc(N3CCC(C(=O)[O-])CC3)c2[N+](=O)[O-])cc1
",1.7058,0.559838848222,2.675776973983771
"C=CCNC(=O)c1ccc(NC(=O)NCCNC(C)=O)cc1
",0.86,0.450827770423,1.979959422760528
"COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N2CCCCC2)c1C
",3.45022,0.731158253251,2.2816943042314044
"C[C@H](NC1=[NH+]CCCCC1)c1cccc(F)c1
",1.5294,0.8060823967540001,3.7327552100597585
"CC(C)[C@H]1CCCN(C(=O)[C@H]2C=C[C@@H]([NH3+])C2)CC1
",1.4577,0.7495450890600001,4.206384952446015
"CCc1ccc(CCNC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
",2.6103,0.92317811305,2.7157066875929026
"CCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)SC1=S
",5.0498,0.437163726171,2.241600487312548
"C[C@H](CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)C[NH+]2C)n1cccn1
",2.4252,0.858102865524,4.631347004999599
"CC(C)N[C@]1(C#N)CCC[C@@H](N2CCC[NH+](C)CC2)C1
",0.40978,0.803261563039,4.9826353987686165
"CC(C)[C@H]([NH3+])c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
",2.2893,0.877733011295,3.5940879665676544
"Cc1ccc(C(=O)C2C(C)(C)C2(C)C)c(C)c1
",4.16834,0.669765847125,2.2416279414112186
"C1C[NH2+]C[C@H](OCC2CC2)C1
",0.1388,0.633813865396,4.6154803302935115
"O=C(NCCCc1nc2ccccc2n1CC(=O)N1CCOCC1)c1cccc(Br)c1
",3.0202,0.516860652842,2.220645242063936
"CCN(Cc1ccccc1)C(=O)Nc1ccc(OC)c(OC(F)F)c1
",4.3506,0.7736788394040001,1.9702176098030169
"O=C1N/C(=C/c2ccco2)C(=O)N1c1ccc(Cl)cc1
",3.0303,0.674772598579,2.2320639735290886
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1
",1.4963,0.596289203548,1.9943981484193287
"O=C(c1ccccc1)N1CC[C@H]([NH2+][C@@H](c2cccs2)C2CC2)C1
",2.6773,0.89689711067,3.7445528994857886
"CN1CCO[C@H](COc2ccccc2N2CC[NH2+]CC2)C1
",-0.2206,0.860735073418,3.72783751021009
"COC(=O)c1ccccc1NC(=S)N1CCN(c2cccc(C)c2)CC1
",3.30062,0.65009215481,1.9753159759501493
"CC[NH2+][C@@H]1CCC[C@@H]1CCSc1nc(C)c(C)c(C)n1
",2.63606,0.645512321693,4.289740005223058
"CCO[C@@H]1C[C@@H]1C(=O)N1CCC(C(=O)N2CCCC2)CC1
",1.2724,0.7935330054719999,3.0182668961978547
"CC[C@@H]1CCCCN1C(=O)[C@@H](C)S(=O)(=O)Cc1nc(-c2ccc(Cl)cc2)no1
",3.4844,0.687250953817,3.1872215896591185
"CNS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1
",3.426,0.627664596492,1.7278456215857378
"CCO[C@H](C)c1nc(C[NH+](C)Cc2cc[nH]c2)cs1
",1.7836,0.817554794708,4.724142475700459
"Cc1cc(Cl)c(N)cc1S(=O)(=O)NCCN1CCOCC1
",0.8411200000000001,0.792361868198,2.2675979970899953
"O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc(-n2cccn2)nc1
",1.5595,0.593443857413,2.279049269683441
"CCC[C@@H](C[NH3+])[C@H](O)c1cc(F)ccc1F
",1.6564,0.800235341233,3.757332466677525
"C[NH+](C)CC(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",-0.8995,0.500000392686,2.9510069298641444
"CCn1cc(CNC(=O)CCn2ncc3ccccc32)c(C)n1
",2.26762,0.7608368844,2.3131901226241838
"COc1ccc(C[C@@H](C)C[NH2+][C@@H](C)c2cnn(C)c2)cc1
",1.9319,0.850757923386,3.7483622286620015
"CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)s1
",4.1934,0.614136823416,2.607842455905267
"CO[C@H]1CCCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C1
",2.0315,0.634811670296,2.8158621192532682
"CN(Cc1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",1.8742,0.662343304255,2.1062798076052136
"C[C@@H]1[C@@H]([NH2+]CCNS(C)(=O)=O)CC(=O)N1Cc1ccccc1
",-0.7114,0.678138836938,3.9548022193332764
"Cc1nn(C)cc1CCC(=O)Nc1ccc(C(N)=O)cc1F
",1.53782,0.885776920024,2.151803357186756
"Cc1[nH]ncc1C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
",0.79232,0.856347322311,2.022335851561257
"COc1ccc(NC(=O)CC2=c3ccccc3=[NH+]C2)cc1NS(=O)(=O)c1ccc(F)cc1
",0.5284,0.494728218662,2.961363771136428
"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccccc2Cl)c1
",4.2644,0.336293577266,2.025613761244978
"O=C(c1ccc2c(c1)ncn2-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
",4.6413,0.466549093808,2.084218088682245
"CN(C)c1ccc(NC(=O)CCOc2ccc(F)cc2)cn1
",2.6943,0.8873502258679999,1.940004994903877
"Cc1ccc(NC(=O)[C@H](C)[NH+]2CCc3sccc3C2)cc1F
",2.16382,0.8960140132690001,4.072603407145992
"CC1CCC([C@H](O)C2CC2)([NH+](C)C)CC1
",0.8507,0.723330969387,4.518241574338659
"COC[C@H](NC(=O)[C@H](C)O[C@@H]1CCC[C@@H](C)C1)C(N)=O
",0.5867,0.7298382871160001,3.5570101603695155
"CSc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](C)Cn1nc(C)cc1C
",3.2662400000000003,0.572389344099,2.930977197436107
"Cc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-]
",4.3090199999999985,0.340168887556,2.160942792508962
"CC[C@H](C)Oc1c(C=C2C(=O)c3ccccc3C2=O)cccc1OC
",4.3351,0.5769348476380001,2.6780329884146834
"Cc1nc2ccccc2n1CCNC(=O)Nc1ccccc1OCC1CC1
",3.95522,0.6439862929219999,2.113939571305478
"CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CSCC1=NC(=O)C2=C3CCC[C@H]3SC2=N1
",4.3016,0.555815464571,3.723527770163633
"Cc1cccc(C)c1OCC(=O)Nc1ccn(CCC(N)=O)n1
",1.39284,0.8145396929880001,2.2203914556661424
"CC(C)[C@@]1(C)CC(=O)N(Cc2ccc(F)c(F)c2)C1=O
",2.886,0.792504720825,2.8234223496199387
"C[C@@H](c1cccnc1)[NH+]1CCN([C@@H]2CCN(C)C2=O)CC1
",-0.4262,0.852220331121,4.431276126967087
"CCNC(=O)NC(=O)[C@@H](C)N(c1nccs1)S(=O)(=O)c1ccccc1
",1.5726,0.795436564953,2.9479135044204146
"O=S(=O)([N-]c1ncc(-c2ccccc2)s1)c1c[nH]c2ncccc12
",4.0805,0.57491451343,3.2077106061878213
"COC(=O)C[C@@H](NC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1Cl
",2.4705,0.642438898819,2.58755151139507
"CCC[C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N
",3.1587400000000003,0.827831769215,4.3655785072101585
"Cc1noc(CCCC(=O)N2CCNC(=O)C2)n1
",-0.34088,0.81997943314,2.4804570549511915
"COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1
",4.1041,0.6087088809969999,1.6799883691579272
"Cc1oc(C(=O)NC[C@H](C)c2ccsc2)cc1S(N)(=O)=O
",1.83042,0.8796093630399999,3.0451847480316907
"CC[C@@H]1CCC[C@@](C#N)([C@H](O)C=O)C1
",1.65638,0.702268859163,4.361508589879033
"COc1ccc(CNC(=O)[C@H](Cc2ccc(F)cc2)n2nnnc2C)cc1Br
",2.99192,0.595174994214,2.773854140411622
"C[C@]1(c2nnnn2CCC(=O)[O-])CCCO1
",-1.1613,0.675660616197,4.076171546267691
"CC[NH+]1CCN([C@@H]2CCN(Cc3sc(N(C)C)nc3-c3ccccc3)C2)CC1
",1.6708,0.8047465548199999,3.8866490771204822
"CC(C)c1ccc(C(=O)Cn2cc(-c3ccc(Cl)c(Cl)c3)[n+]3c2CCC3)cc1
",5.7019,0.380336584094,2.8260599302517573
"CS(=O)(=O)c1ccc(F)c(NC(=O)CCOc2ccc(F)cc2)c1
",2.7759,0.8042883243119999,1.8601356011928143
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Cc2ccccc2OC)C1
",1.0109,0.827134255663,3.499972085674353
"CCCOc1c(Cl)cc(C[NH+]2CCC[C@@H]2C(=O)NC)cc1OC
",1.4307,0.796674277678,4.192400933354905
"Cc1cccnc1CCNC(=O)c1ccc([C@H]2CCC[NH+]2C(C)C)s1
",2.55222,0.831971726088,4.198988791465623
"CCOc1ccc(NC(=O)COc2ccc(F)cc2)c(C(N)=O)c1
",2.3408,0.8149785975030001,1.788925570924576
"CC(C)(C)c1n[nH]cc1/C=C1\SC(NC2CCCCC2)=NC1=O
",3.5998,0.7915296311750001,3.076214802559633
"Brc1cn2c(CNCc3ccccn3)cnc2cn1
",2.1766,0.803541642125,2.744287405062978
"COc1ccc2[nH]c(C(=O)N3CCC[C@@H]([NH+](C)C)CC3)cc2c1
",1.3157,0.907147467561,3.492392903064792
"C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1
",3.8083,0.663899978873,2.742983920015046
"O=C(COc1ccc(Cl)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1O
",3.8053,0.436663228445,2.4057831536403675
"CCn1c(CN2CCN(C(C)=O)CC2)nc2cc(NC(=O)c3ccc(OC)cc3)ccc21
",2.9812,0.637588097751,2.1430423848304248
"c1cc2c(cc1N[C@@H]1CCOC3(CCC3)C1)CCC2
",3.6889,0.8482062009899999,3.3630611293192785
"COC(=O)c1ccnc(N2CCCN(C(=O)C[C@H]3C=CCC3)CC2)c1
",2.2632,0.621119345571,2.873598537865232
"O=C(NCCC[NH+]1CCOCC1)c1ccc(-c2cnn(-c3ccccc3)c2)nc1
",0.9693,0.5964257779209999,3.274276907209956
"C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(Br)c1
",3.3086,0.8339155551340001,3.6952099296557415
"C[C@H](NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1cnn(C)c1
",2.5428,0.841160567824,2.640434120413808
"Cc1cc(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2=O)ccc1F
",2.94762,0.918621951523,2.698955644888644
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](Cc1ccccc1N1CC[NH+](CC)CC1)CC2
",-0.8858,0.6969737680339999,5.948215258869077
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cn3cccnc3n2)C1
",-0.4753,0.82575672515,4.277260204760363
"CN1CCN(S(=O)(=O)c2c(N)cc(Cl)cc2Cl)CC1
",1.5117,0.8456986240180001,2.2281421561942008
"CCO[C@@H](C)c1noc(CNC(=O)N[C@@H](C)c2ccc(C)c(F)c2)n1
",3.17502,0.788982529666,3.2143174550861424
"CC[C@H](O)C[NH+]1CCC(NC(=O)c2cn(Cc3cccs3)nn2)CC1
",-0.0641,0.6617635527310001,4.108661999403693
"Cc1ccc(C(=O)NNC(=O)c2ccc(F)cc2Br)o1
",2.56442,0.8232860468909999,2.10103523595088
"CCCN(C(=O)c1ccc(C)[nH]c1=O)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.34902,0.927646365615,3.9867151455817815
"C[C@H](C(=O)[O-])[C@@H](C)[NH2+]CC1(O)CCCC1
",-1.3706,0.6277952783699999,4.943396394569602
"CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)c1
",3.4395,0.582503904289,2.2552217423959355
"Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccco2)CC1
",2.70432,0.777973401961,3.820683105562756
"CCCC1CN(c2cc(Cl)ccc2N)C1
",3.1585,0.7885348614959999,2.1803980343761484
"CSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2
",2.2097,0.573466385508,3.08070786113211
"CCOc1ncccc1C[NH2+][C@@H](C)c1cnn(-c2ccccn2)c1C
",2.19402,0.719013477816,3.598708153249847
"O=c1[nH]c2ccccc2cc1CNC[C@@H](O)c1ccc(F)cc1F
",2.6295,0.671549976244,2.6369290875790607
"Fc1cnc(OC[C@H]2CCC[NH2+]2)nc1
",-0.2797,0.7515535332359999,4.559637690382603
"CC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",2.197,0.418914022978,1.9540239055301944
"Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(O)cc1O
",1.49502,0.394461719719,2.152685926819988
"Cc1cccc(C[NH+]2CCC[C@@]3(CC[NH+](Cc4cnn(C(C)C)c4)C3)C2)c1
",1.42632,0.8290597833040001,5.768476002998464
"CCc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
",4.2791,0.703237946118,3.1731250181616235
"CCOC[C@@H]1CCN(C(=O)N[C@H](CC(C)(C)C)c2ccc(F)cc2)C1
",4.371,0.792572383204,3.0748846791664093
"Cc1cc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)ccc1C(=O)NC(C)C
",3.78552,0.8585504540729999,2.8731299259095504
"O=C(COc1ccccc1O)NCCC1CCN(c2cc[nH+]cc2)CC1
",2.008,0.799685150484,2.9905031736741883
"Cc1cc(C)c(OCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c(C)c1
",2.79956,0.751998579551,2.9043933404496887
"CCOc1ccccc1NC(=O)[C@H](C)Nc1cc(C)c(NC(C)=O)c(C)c1
",4.09964,0.660685002423,2.5037814236097717
"CCn1c(C[C@@H](O)Cc2cccnc2)nc2ccccc21
",2.5973,0.779688981195,2.5940470696617446
"Cc1ccc(C[C@H](NC(=O)NCc2cccnc2)c2ccccn2)cc1
",3.56822,0.6995322599160001,2.5220546251603477
"CC(C)N1C[C@@H](C(=O)Nc2cccnc2Cl)CC1=O
",1.9304,0.8663481343870001,2.6498582274616265
"CC[C@H](C)NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1
",3.0703,0.771567389365,3.0314075837740737
"Cc1ccc(S(=O)(=O)Nc2cccc3c(O)cccc23)cc1
",3.65462,0.7547183279199999,1.7946806772860135
"COc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21
",4.999,0.630066836646,3.094696281712864
"O=[N+]([O-])c1ccc(OCCCSc2nncs2)cc1
",3.0075,0.334619781808,2.292153838629412
"Cc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCC4)c(=O)c23)cc1C
",4.28216,0.720551956676,2.415425556979722
"CCOC[C@@H]1CCN(C(=O)N[C@H](C)COc2ccc(F)cc2F)C1
",2.8001,0.82373085743,3.0115683185616757
"Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)o1
",3.46572,0.433118251499,2.6122236985088167
"COc1ccccc1S(=O)(=O)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1
",3.2499,0.797208469091,2.6412239774256707
"Cc1nc(C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)n[nH]1
",1.43462,0.811801312826,3.8349690050475536
"COc1ccc(NC(=S)Nc2cc(C)ccn2)cc1
",3.20752,0.8281626535780001,1.8238720204475956
"NC(=O)C[NH+]1CCC(NC(=O)c2ccccc2CCc2ccccc2)CC1
",0.7342,0.687338986619,3.065436612725596
"Cc1ccc(CN(C)[C@@H](C)Cc2nc3ccccc3s2)o1
",4.26072,0.676157790709,2.822678999043834
"COc1ccc(-c2nnc(SCC(C)=O)n2C2CCCCC2)cc1
",4.14,0.7082949591959999,2.1327940080033976
"Cc1ccc(CC(=O)N2CCC([NH+](C)CCCO)CC2)cc1O
",0.13122,0.716148585464,3.7589440458162686
"C[NH+]1CCN(C(=O)CCCn2ccnn2)C(C)(C)C1
",-0.8062,0.8116265327169999,4.397140403413397
"N[C@H]1CCCC[NH+](Cc2cc(C3CCCCC3)no2)C1
",1.6184,0.890779712368,4.511488380153213
"C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O
",1.2934,0.750080930901,2.9677146115860182
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Cn2cc[nH+]c2C(C)C)CC1
",4.59482,0.571063745586,3.2430881503852493
"CNS(=O)(=O)c1cccc(NC(=O)N[C@@H](C)c2cn(C)nc2C)c1C
",1.82774,0.7566242658319999,2.8637706101958877
"CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c[nH+]1
",1.9394,0.913232438948,3.0916288516922514
"CCn1nc(C(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)ccc1=O
",2.2634,0.8988120403669999,3.1956682536687486
"COc1ccc(Cl)c(NNC(=O)[C@H]2C[C@@H]2c2ccccc2C)c1
",3.90382,0.790357122602,2.8788023386803485
"C=CC[NH+]1CCC[C@@H]1Cn1nc(C)cc1C
",0.73324,0.755386495256,4.952756366498634
"COc1ncnc(N(C)C)c1NC(=O)c1coc(Br)c1
",2.1590000000000003,0.921078274788,2.8264327184683613
"CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(C)=O)c1
",1.7415,0.874908255308,2.143570053998604
"C[S@@](=O)c1ccc(NC(=O)N2CCOC[C@H]2C2CC2)cc1
",2.0667,0.933815731645,3.2694683564325366
"O=C(CCCN1CCOCC1)N1CCC2(CC1)[C@@H](OCCO)C[C@H]2[O-]
",-0.7823,0.6742965319769999,4.18189527516938
"O=C1C(=O)N(CCn2cccn2)C(=O)N1CCC1=CCCCC1
",1.5644,0.457473087424,2.7148292834633434
"COc1cc(CNC(=O)/C=C(/C)C(C)(C)C)cc(OC)c1OC
",3.321,0.802084959416,2.36956095834584
"CC(C)c1nccc(N2CC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)n1
",3.6715,0.817594877695,3.035202438964133
"O=C(NC[C@H](CCO)c1ccccc1)c1ccc(Cl)cn1
",2.631,0.8593536584170001,2.5232166913515286
"CCc1ccc2cc(-c3ccc(F)cc3)cn2c1
",4.3078,0.601495115207,2.251847082796649
"Cc1ccc([C@H](C)[NH2+]C[C@H](O)Cn2cccn2)cc1F
",1.01612,0.840137383709,4.003854016212069
"CCC[C@@H](NC(=O)[C@H](C)Sc1ccc(Cl)nn1)c1ccccc1
",4.2682,0.7274427940989999,2.9831150014022416
"CC(C)Cn1ncc(C(=O)N(C)C2CCCCC2)c1C1CC1
",3.8212,0.803432731529,2.520492840162797
"COc1c(C)cc(CN(C)C(=O)C[C@H](O)c2ccccc2)cc1C
",3.39414,0.867084003098,2.5928065042800075
"COc1ccc(F)cc1NC(=O)N[C@@H]1CCN(C(=O)C2CCCC2)C1
",2.7469,0.8733660927600001,2.500284534614961
"CN(/N=C/c1ccccc1Cl)c1ncc(Cl)cc1C(F)(F)F
",4.8775,0.559107598201,2.7089333571867584
"Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1
",2.8100400000000003,0.513661996327,2.1718669615209483
"CCn1ncc(CNc2nc(N)nc3c2nc(C)n3C)c1C
",1.39084,0.7630622901369999,2.7711990192296323
"Cc1cc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)no1
",0.44332,0.834488435689,2.390902974878617
"C=CCCNC(=S)NC(=O)c1cccc2ccccc12
",3.0202,0.509420369216,2.102944945189007
"C[C@@H]1SCCN(Cc2cc[nH]c2)[C@H]1c1ccccc1
",3.6933,0.893256667018,3.484739911597896
"Oc1nc2ccc(-n3cnnn3)cc2nc1O
",0.0167,0.6228894651720001,2.8030603024057044
"CCCCCN(CCO)C(=O)c1c(O)cccc1O
",1.7225,0.662141674627,2.213806635832208
"C[C@H](CN(C)C(=O)c1cnn2c1nc([O-])c1ccccc12)c1ccccc1
",2.8318,0.557675682183,3.1807942675226157
"COc1cccc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
",2.9031,0.7244110803730001,2.8085333378108186
"COc1ccc(C)cc1NC(=O)c1cccn(Cc2cccc(C)c2)c1=O
",3.77434,0.7291287082340001,1.9477316298542144
"CCO[C@@H]1CCCN(C(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1
",3.16116,0.621944231015,2.995513811635128
"C=CC1CCN(C(=O)NCc2ccnc(OC(C)(C)C)c2)CC1
",3.3665,0.8498523985359999,2.6386102056661422
"Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C[NH2+][C@@H]1C[C@H]1C
",2.6734400000000003,0.901673516108,3.7289576654286254
"Cc1ccc(S(=O)(=O)N(C)CCNS(C)(=O)=O)cc1F
",0.30382,0.834790574252,2.2213643161014964
"Cc1ccc(/C(N)=N/O)c(SC2COC2)n1
",0.97542,0.360560969427,3.0023663075161635
"CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C(C)C)cc4)CC3)cc2NC1=O
",3.9589,0.6223717510419999,2.899277199779622
"O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1c(-c2ccccc2)nnc2ccccc12
",2.9499,0.529701792151,3.2403321967642205
"COc1ccc(N(Cc2cccs2)C(=O)CNC(C)=O)cc1
",2.426,0.889657887809,2.095432538328195
"C[C@H](CC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1)NC(=O)C1CCCC1
",4.21098,0.769708681452,3.3256062320365123
"Cc1ccc(C(C)C)c2c1[C@@H]([NH2+][C@@H]1CCCN(c3cccnn3)C1)CCO2
",2.96442,0.893990516637,4.235602728727967
"CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(Oc2cc(C)ccc2C)CC1
",0.96374,0.753054380199,3.8331523004070385
"CC(C)OCC[S@](=O)Cc1ccc(I)cc1
",2.9649,0.7291270463889999,3.0333980497641946
"C=CCn1c(SCc2cc([O-])n3ncc(C#N)c3n2)nnc1-c1ccc(OC)cc1
",2.41998,0.331725733195,3.015712673167529
"C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)C[C@@H](C)O1
",2.7368,0.88826376566,2.6206947462620125
"CCc1nn(C)cc1/C([O-])=N/S(=O)(=O)c1cncc(Cl)c1
",0.5267,0.6138213129300001,3.3537982763026135
"CCOc1ccccc1C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1
",3.0277,0.802864729586,2.42493554163312
"C[NH+](C)[C@H](CNC(=O)Nc1ccccc1CC(N)=O)c1cccs1
",0.7832,0.606233131804,3.517721408778492
"CC(C)CNC(=O)CSc1nnc(C[NH+]2CCCCC2)o1
",0.5027,0.731905680442,3.69775362043217
"Cc1cccc(-n2nnnc2S[C@H]2CCCCNC2=O)c1C
",2.03994,0.94204697287,2.972461592941281
"Cc1nc(S(=O)(=O)Oc2cccc(Cl)c2Cl)cn1C
",2.80302,0.810562584817,2.5921711154702187
"COCCCC(=O)NCc1ccc(C#CC[NH3+])cc1
",0.3228,0.58513488378,2.6384976614732363
"CCS[C@H](C(=O)N1CCC[C@H](C(=O)NCC(F)(F)F)C1)C(C)C
",2.6812,0.794546965073,3.3551823173397723
"COCc1cccc(NC(=O)N(C)Cc2ccsc2)c1
",3.5584,0.8925341359799999,2.0840704512618835
"CC1CCN(c2cc(N3CC[NH+](C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
",1.70968,0.726654207505,3.496779578355365
"COc1ccc(-c2ccc(/C=C3\SC(=S)N=C3[O-])o2)c([N+](=O)[O-])c1
",2.9948,0.463738840941,3.0809308522104537
"Cc1cc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)ccn1
",3.41216,0.540006343201,2.2035795002995595
"C[C@@H]1OCC[C@@H]1[C@H](O)c1ccc[nH]1
",1.4731,0.732550235835,4.223312419914072
"CCC(CC)[C@H](O)CNC(=O)N[C@@H]1CC[NH+](C2CCCC2)C1
",0.6825,0.568439137129,4.766335950638378
"Cc1ccc(NC(=O)COC(=O)c2cccc(C#N)c2)c(Cl)c1
",3.3156,0.857603902676,1.8720178979738336
"NC(=O)c1n[nH]c2ccc(NC(=O)[C@@H]3C[C@@H]3c3cccc(F)c3F)cc12
",2.6822,0.667027319808,3.1654441667045843
"CC[C@@H](NC(=O)N[C@H](C)c1ccc2ccccc2c1)C(=O)N1CCOCC1
",2.8374,0.8454073418029999,2.854282664177134
"CNC(=O)c1cccc(CC[NH2+]Cc2cc(C)c(OC)c(C)c2)c1
",1.97774,0.768263399238,2.9570470404997766
"C[C@@H]1SCCC[C@H]1[NH2+]CCC(F)(F)F
",1.7863,0.784363179519,5.0489893675307
"CCN1CCc2c(sc(NC(=O)c3ccno3)c2-c2nc3ccccc3s2)C1
",4.6431,0.507009517059,2.6967546365951223
"CCCc1cc(NC(=O)N(Cc2ccc([C@@H]3C[C@@H]3C)o2)C2CC2)n(C)n1
",4.2855,0.7719609647040001,3.4980627652293466
"Cc1cccc2c(=O)c(NC(=O)N3CCN(c4ccccc4)CC3)c[nH]c12
",3.19062,0.72480401477,2.201008802074707
"CC(C)(C)C[C@H](NC(=O)[C@H]1CCCO1)c1ccc(F)cc1
",3.5982,0.897768571832,2.9354059412906945
"COc1ccccc1CC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1
",4.539,0.648447533552,2.495558738620544
"COC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@]2(C)C(=O)c1ccc(C)cc1
",4.213019999999998,0.273723005856,3.5823318229285563
"c1ccc(CCOC2CCN(Cc3cnc(C4CC4)s3)CC2)cc1
",4.2442,0.721911690603,2.332385566720246
"COc1ccc(C2(CNC(=O)C(=O)Nc3ccc4c(c3)N(S(C)(=O)=O)CCC4)CCCC2)cc1
",2.9741,0.606377756828,2.593954650115325
"COc1ccccc1OC(=O)[C@H]1C[C@H]1c1cccc(F)c1
",3.5434,0.621690076521,2.6567761269670864
"CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1cnn([C@]2(C)CCS(=O)(=O)C2)c1
",1.7229,0.7423551089139999,3.72289488873964
"CC(=O)Nc1ccc(SCCOc2ccc([N+](=O)[O-])cc2)cc1
",3.7243,0.35126429386,1.9030024948673263
"CC[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(-n2nnnc2C)c1
",1.21062,0.8366549470290001,2.7287421686156708
"CC(C)(C)C[C@@H](NC(=O)CN1CCOCC1)c1ccc(F)cc1
",2.7514,0.901307201611,2.549603661200885
"O=C([O-])c1nn2cc(Br)cnc2c1Br
",0.6178,0.7865684247579999,3.375721476380397
"COc1ccc(CCNC(=O)NCC2CCN(c3ncnc4ccccc34)CC2)cc1
",3.3967,0.60151315734,2.189558479595634
"CC(C)CNC(=O)C1([NH2+]CCn2cccn2)CCCC1
",0.5315,0.779713364938,3.6225700464035833
"CCCN[C@@H](c1ccnn1C)C(C)(C)[NH+]1CCCCCC1
",1.6983,0.843683842277,4.3287863262928585
"Cc1ccc(C)c(-n2nc(C)c(/C=C(/C#N)C(=O)[O-])c2Cl)c1
",2.10784,0.644036392111,2.8900727704853235
"O=C(Nc1ccnc2ccc(F)cc12)c1ccncc1
",3.0212,0.767698498505,1.891217652155364
"COC(=O)[C@H]1[C@@H](c2ccc(SC)cc2)[C@@H](C(=O)OC)C(=O)C[C@]1(C)O
",1.7943,0.4970286559100001,3.6188175108370775
"O=C([O-])C1=CN(c2ccccc2)C[NH2+][C@H]1c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
",2.2756,0.3625727080610001,3.7898122513885766
"CC(C)Cn1ccnc(N[C@@H]2C=CCCC2)c1=O
",2.4199,0.8311701894769999,3.315391800078695
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)Cc1ccon1
",1.0651,0.835268985391,3.2410527321107176
"CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccn[nH]2)cc1
",4.7606,0.484033625,3.020038263526612
"CCC[NH+]1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)CC1
",0.6216,0.796335351497,3.7273263233767815
"CCc1cc(C(=O)N2CC[C@@H](C)[C@H](O)C2)[nH]n1
",0.815,0.812474083698,3.4386842274916765
"CCc1cnc(CN(C)C(=O)c2cc(C)nc3c2cnn3[C@@H](C)CC)s1
",4.00182,0.633618143832,3.2495421757676346
"Cc1ccc(CCNC(=O)NC[C@@H]2CCC[C@@H](O)C2)c(C)c1
",2.69624,0.779596719595,2.8746431093792424
"CN(CC(C)(C)O)c1ccc(C(F)(F)F)cc1/C(N)=N/O
",2.007,0.345582210073,2.7589051588937075
"C[C@H](C(=O)NCC1CCCCC1)N1CCN(c2cccc(Cl)c2)CC1
",3.547,0.847932211134,2.4483754609421555
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)NC[C@@H](C)Cn1cccn1
",2.5952,0.837303777629,3.6007485476959884
"Cc1nn(C)c(C)c1CNC(=O)[C@H]1CC[C@H](C)[NH2+]C1
",0.01504,0.831819883997,4.077259438225115
"CCCCNC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
",2.91762,0.842982156495,2.403845099839593
"COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(C)C)cc1
",2.6275,0.618085597914,2.6861169937904954
"COc1cccc(CNS(=O)(=O)c2ccccc2OC(F)(F)F)c1
",3.0723,0.84861057859,2.001324412381626
"COc1cccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)c1
",4.36514,0.6054871780910001,1.8766290240853287
"CCc1nncn1CCNC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.2238,0.6202609352880001,2.4998868883584504
"Cc1n[n-]c(C(=O)N(CCC#N)CCC#N)n1
",0.01178,0.726048388474,3.9669739468160063
"Cc1ccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
",0.85872,0.664875037698,3.2278312976334083
"COc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c(OC)c1
",3.256,0.639987301498,1.7907474652815267
"O=C1CCCc2oc3ccc([N-]S(=O)(=O)c4cccc5cccnc45)cc3c21
",4.8941,0.474162639815,3.309746006201124
"O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)Nc1ccccc1
",0.9483,0.911145398328,2.317530788784122
"CCc1ccc(C[C@@]2(O)CCCc3ccccc32)nc1
",3.4106,0.905493434766,2.8335878318280368
"C[C@@H]([NH2+][C@@H]1C[C@@H]2CCCc3cccc1c32)c1ccc(F)cn1
",3.41,0.905454498395,4.261053297102397
"[NH3+]Cc1ccn(Cc2cc(F)cc(Br)c2)c1
",2.1799,0.898701715654,3.1184223215021776
"C#CC[C@]1(C(C)C)CCCCC[NH2+]1
",1.5419,0.626627330034,4.903365897851262
"C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(c2cccc(Cl)c2)CC1
",1.4785,0.8029018598019999,3.5845567694281755
"O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1
",4.3707,0.448479410866,1.9703995821547091
"Cn1cc(C(N)=O)cc1C(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.1765,0.87299095912,3.4073228062567096
"COCCNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1
",2.0207,0.860417707043,2.4005218280866334
"Cc1c(CCNC(=O)c2ccnc(OC3CCC3)c2)cnn1C
",2.02732,0.8898269735590001,2.406097169423539
"CC[C@H]1CO[C@H](c2cccc3ccccc23)C[NH2+]1
",2.2531,0.8604401065360001,3.940935711917252
"Cc1ccc([C@@](C)(O)CNc2ncnc3nc(N)ccc23)o1
",1.82802,0.678239841198,3.4054720856743543
"C[S@](=O)CCNC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCCC1
",2.6381,0.8375402524719999,3.003283153249848
"O=C(Cc1ccc(F)c(F)c1)N1CCC[C@H](Cl)C1
",2.7371,0.7551014938249999,2.60673603537281
"CCCc1cc(C(=O)N/N=C(\CC)c2cc(O)ccc2O)cs1
",3.6559,0.417422481637,2.7198546768199865
"Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
",1.72032,0.6978380389609999,3.3009639024450084
"O=C1C[C@@H](c2ccccc2)c2scc(-c3cccc(F)c3)c2N1
",5.0283,0.674998774911,2.773955817486764
"CC(C)NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.9473,0.800743778524,3.1420095614861077
"CCc1cc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(C)=O)cs1
",2.5697,0.878854037279,3.5413331840836424
"COC(=O)[C@H]1C[NH+](Cc2ccccc2N(C)C2CC[NH+](C)CC2)C[C@H]1C
",-0.3763,0.728608501174,5.333775146581621
"O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
",2.2329,0.483842187706,2.9891446125953944
"COc1ccc(F)cc1C(=O)NC[C@@H](C)Oc1ccc(F)cc1
",3.1707,0.876185754161,2.302008468893192
"Cc1[nH]ncc1C(=O)N1CC[C@H]([NH3+])[C@H](C)C1
",-0.18938,0.714649669736,3.964231401463669
"Cc1ccc(-c2n[n-]c(NC(=O)c3ccnc4ccccc34)n2)cc1
",3.20972,0.6148306264810001,2.8506067683157355
"Cc1nc(C)c(C(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2C[NH+](C)C)s1
",0.8125399999999999,0.767324108124,3.962844735748449
"C[C@H]1CCC[NH+](CCOc2ccc(CC[NH3+])cc2)C1
",0.1646,0.7745863513060001,4.689242009499994
"CC[C@H](C)n1ncc(C(=O)NC[C@@H](C)N2CCOCC2)c1C1CC1
",2.182,0.8328120763500001,3.3603095355536383
"COc1cc(C=C(C#N)c2nc(-c3cccc(Br)c3)cs2)cc(OC)c1OC
",5.66258,0.437069895604,2.4237082262595475
"O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)[C@H](O)c1ccccc1
",3.6665,0.6815994749459999,2.8423758421524234
"Cc1cc2c(cc1Br)N(C(=O)c1cnccn1)C[C@@H](C)O2
",2.97522,0.7873535149429999,3.088086456670955
"Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3O)c(Cl)c2)c(O)c1
",4.6636,0.470228578819,2.8540972168987513
"C[C@H](CNC(=O)NCCCO)Oc1cccc(Cl)c1
",1.7889,0.6741757687700001,2.5129793003655028
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(C(C)C)c1
",2.9445,0.781703155013,3.4761557057745573
"Cc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cc(C)oc3C)C2=O)cc1
",2.85476,0.6804358307870001,2.771284623838083
"Cc1cc(C(=O)NCc2nnc3n2CCCCC3)c2c(C)noc2n1
",2.08754,0.7869293346199999,2.5789012361766432
"Cc1noc(C)c1[C@@H](C)NC(=O)NCc1ccc(Cn2cncn2)cc1
",2.4916400000000003,0.7078827738310001,2.9046103150607743
"COc1ccccc1[C@@H](NC(=O)c1ccc(F)cc1O)c1nccn1C
",2.7928,0.733329864496,2.662567755325064
"C[C@](O)(CNc1ncnc2ccc(F)cc12)c1ccsc1
",3.15,0.766468570414,3.0652313067361434
"COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3C[C@@H](c4cccs4)CC(=O)[C@@H]32)ccc1O
",5.2366,0.566165139796,3.726171100280316
"Cc1ccccc1-c1noc(=O)n1CC(=O)N[C@](C)(C#N)C(C)C
",1.8662,0.908410459687,2.9979320879271274
"CCCNC(=O)C(=O)N/N=C/c1ccccc1Cl
",1.3163,0.496123799499,2.0111188106072984
"CC[C@@H](O)C[NH+](Cc1ccco1)C[C@@H]1CCCO1
",0.6144,0.763399202551,4.599835769014064
"CCc1ccc(-n2c(S)nnc2-c2ccccc2OC)cc1
",3.794,0.722644805459,2.070453027516429
"Cc1ccc2c(C)c(C(=O)Nc3ccccc3)oc2c1
",4.30194,0.719194364997,1.742352232638401
"COc1cccc([C@@H]([NH3+])[C@@H]2CSCCO2)c1
",1.1102,0.871880350809,3.937816032050473
"COc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(Cl)cc2Cl)C(C)C)cc1
",4.362,0.557648189088,2.3473033079453174
"Cc1ccc(C2=Nc3ncnn3[C@H](c3c(Cl)cccc3Cl)C2)cc1
",5.0072199999999984,0.620329346749,2.932176008688641
"CC[C@]1(C)C[C@H]([NH2+][C@@H]2CCCCC2(C)C)CCO1
",2.8663,0.816937599991,4.818019413984478
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)C1CCCC1
",2.3726,0.853610282693,3.5015609343464704
"Cc1nn2ncc(C(=O)N3CCCN(C(=O)c4ccccc4)CC3)c2[nH]1
",1.35412,0.762501707142,2.6002011817713537
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCC[NH+]1CCOCC1
",0.20462,0.645555266547,3.2259025446626635
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)Cc1cccs1
",3.6094,0.829168538283,2.89356013569976
"Cc1ccc(-c2n[nH]cc2C[NH2+][C@H]2CCCN(c3ccc(C#N)cc3F)C2)o1
",2.7213,0.709246635732,4.063968735240143
"Cc1nc(C(C)C)sc1[C@H](C)[NH+](C)Cc1ccc(C(=O)N(C)C)[nH]1
",2.38072,0.8417115445479999,4.513379060524935
"Cn1c([S-])nnc1CSc1nc(N)cc(=O)[nH]1
",-0.3213,0.462776115175,3.6828037340500486
"Cn1nc(CNC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
",2.072,0.7666766652310001,2.0353593618537817
"COC(=O)c1[nH]/c(=N/C(=O)c2cn(C)c(=O)c3ccccc23)sc1CC(C)C
",2.6543,0.6802115757420001,3.0224858663409844
"C#CCN1CCC(C(=O)N2C[C@H](c3ccc(OC)cc3)C[C@@H]2C)CC1
",2.7448,0.7861730168800001,3.1195504382695223
"Cc1cc(-c2ccccc2)[n+](Cc2ccccc2)c(-c2ccccc2)c1
",5.66482,0.413651457257,2.1815489699831403
"C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1-n1cccn1
",3.5725,0.887520763239,2.811588604106289
"CN(C)c1ncc2c(n1)CN(C(=O)[C@H]1CCCN1C(=O)c1cccnc1)CC2
",1.1271,0.804087317317,3.0457069617358665
"Cc1oc(-c2ccccc2)nc1CS(=O)(=O)c1nnc(NCC(C)C)s1
",3.54332,0.6409049127,2.60804824604954
"CCC[C@H]1C[C@@H]1NC(=O)CNC(=O)c1cccc(C)c1
",2.02962,0.837628763483,2.7873581370911893
"Clc1nc2sccn2c1CN(CCc1ccccc1)[C@@H]1CCOC1
",3.8828,0.6452647777530001,3.120318106762033
"Cc1cccnc1CNC(=O)N[C@H]1CCN(C(=O)C2CCCCC2)C1
",2.37042,0.881120022526,2.6935293070959996
"CCN(C)c1cccc(NC(=O)C(=O)NC[C@H](C)c2ccsc2)c1
",3.0626,0.781878894639,2.8594504558508227
"C[C@H](CC(=O)N1CCN(c2ccccc2O)CC1)Cc1cccc(F)c1
",3.4488,0.8735002885100001,2.527822789073248
"CCOC[C@H]1CCCN(C(=O)c2cccc(OC[C@H]3CCCO3)c2)C1
",3.1331,0.750094586063,2.8989592748506516
"CCN(Cc1ccccn1)C(=O)CCc1ccccc1N
",2.6451,0.8261936444399999,2.0547874665860157
"O=C1c2ccccc2[C@@H]2C(=O)c3ccccc3[C@H]12
",2.9466,0.695445664522,2.972070891106714
"CCc1ccc(C[NH+]2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1
",1.2055,0.856321247722,3.989898048948509
"CC[C@](C)(CO)[NH2+]CC1CCN(C(=O)OC(C)(C)C)CC1
",1.3579,0.81428516294,3.788171966076804
"CC(C)=CC(=O)Nc1ccccc1C(C)C
",3.7147,0.746500941655,1.9704343429690816
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
",2.0546,0.403668796742,2.4585043841869894
"[NH3+][C@H](Cn1nnc2ccccc21)C(=O)[O-]
",-2.2083,0.652725373101,3.755053772140858
"Cc1ccc([C@@H]2NC(=O)c3c(sc4c3CCC4)N2)cc1
",3.39932,0.8256656647920001,2.8981753649845374
"CCOC[C@@]1(O)CCC[C@H]1S(C)(=O)=O
",0.3511,0.762005912975,3.7513678115617752
"C[NH+](Cc1cccc(OC2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1)Cc1cnccn1
",1.9013,0.566020297291,3.916349915104679
"CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)C1
",4.3217,0.696222203896,4.043268471480059
"Cc1ncsc1CN(C)[C@@H]1CCCC(=O)C1
",2.39502,0.810722878632,3.190365392421537
"C=CCNC(=O)NC(=O)C[NH+]1C[C@H](c2ccc(F)cc2)C[C@@H]1C
",0.5982,0.708921918979,4.335511299427936
"CC[C@H](C)NC(=O)N[C@@H](C)c1c(F)cccc1OC
",2.9930000000000003,0.8533626041,2.7863860654440504
"O=C(NNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccc(Cl)cc1F
",2.4523,0.650823157779,4.013878409614148
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1
",3.16394,0.878663791848,2.5496549168713885
"O=C(c1ccc(Cl)cc1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
",2.2781,0.710520143257,2.256686169625602
"CCCNc1cccc(CN(C)CC2CCC2)[nH+]1
",2.5545,0.801724510053,3.5323167834579783
"C[C@H](O)C[C@@H]1CCC[NH+]1Cc1nc(-c2ccc(Cl)cc2)no1
",1.7082,0.886305308008,4.418892136388111
"Cc1cc(C)c(NC(=O)C[NH2+][C@@H]2CCc3sc(Cl)cc32)c(C)c1
",3.51616,0.8512491400059999,3.8588873150470375
"O=C([O-])c1cn(-c2ncnc3ccccc23)cn1
",0.179,0.652663016658,2.7894186804297854
"CCc1cccc(C)c1NC(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",1.74452,0.7829034396610001,3.8413836601235847
"CCOC(=O)[C@H](CC)c1nc(CC(C)C)no1
",2.3248,0.7147807704889999,3.0131977464054
"c1ccc([C@@H]2OCCC[C@H]2C[NH2+]C[C@@H]2CNc3ccnn3C2)cc1
",1.6561,0.885323339715,4.6135100996748895
"Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)N(C)CC(=O)NC(C)C)cc1
",1.41064,0.7850179540309999,2.382206467633596
"OCc1cccc(Cn2ccnc2)c1
",1.4237,0.798869045052,1.9919383718084624
"CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CC[NH+](C(C)C)C2
",2.83492,0.770492843125,3.5067028789112262
"CC(C)C(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1
",4.0015,0.694660550854,3.0989579959985774
"N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
",2.69078,0.737067095046,4.0075453494723945
"O=C(NC[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2nc(C3CC3)no2)cc1
",4.1475,0.6902437312720001,2.9248441937867646
"CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc2c(c1)CCCC2
",3.8149,0.774859780975,2.182465647099708
"COc1ccc([C@@H](Cc2cc(=O)[nH]c(C3CCC3)n2)NC(=O)c2ccccc2)cc1
",3.7598,0.6106823317319999,2.8106314864840254
"COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1cccc(OC(F)F)c1
",3.7314,0.833660598824,2.8559094321500713
"Cc1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2cccc(C(F)(F)F)c2)c1
",5.49322,0.372115184408,2.6475386407730497
"CCC[C@@H]1CN(Cc2cnc3nc(C)cc(C)n23)CC[NH+]1CCOC
",0.86174,0.8204677399889999,4.638586624618385
"Cc1ccc(CN2CCN([C@H](C)C(=O)N3CCOCC3)CC2)cc1[N+](=O)[O-]
",1.26812,0.575396968546,2.652400287818109
"CCc1ccc([C@@H](O)[C@H](C[NH3+])c2ccc(F)cc2F)o1
",2.1793,0.8854443926729999,3.8543930571711114
"Cc1ccccc1O[C@@H](C)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1
",3.30972,0.785650606699,2.4878800596043633
"O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(C(=O)NCc2cccs2)C1
",3.1252,0.8323790182619999,2.496186098844559
"Cc1c(CC(=O)NCCc2ccsc2)c(=O)oc2cc(O)cc(O)c12
",2.47552,0.607386669513,2.5552927746381826
"CCOC(=O)N1CCC[C@H](C(=O)NNc2ccc(F)cc2)C1
",2.1373,0.839084170439,2.4928854851780766
"CCNc1nc([C@H](C)OC)ncc1I
",2.2204,0.868911059116,3.402548029081132
"Fc1cccc(CN2CC(c3nc(-c4ncccn4)no3)C2)c1
",2.2651,0.73760105674,2.3452683608039155
"CCc1ccc(C2=C(C)C(N3CCC(C(=O)N[C@H](C)CC)CC3)=NS2(=O)=O)cc1
",3.3486,0.782035348732,2.9648520309021222
"COc1cc(C)c(C[NH+](C[C@@H](C)O)C2CCCCC2)cc1OC
",2.11062,0.811113570886,4.059443241047212
"CC(C)N(C[C@H](C)O)C(=O)Nc1cnn(C(C)C)c1
",2.0871,0.862273208419,3.0987378605977227
"COCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nc2ccccc21
",4.5945,0.555920961852,2.5364423930812663
"CCC[C@H]1[C@@H](C)CCCN1C(=O)CNC(=O)c1ccccc1
",2.8436,0.902504791793,2.8154731341931374
"CCC[C@H]1CCc2nc(NC(=O)c3ccc(C(=O)N(C)C)cc3)sc2C1
",4.0022,0.833389140932,2.7182767121216913
"COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccco2)c1
",5.2763,0.581743970838,3.2850346716757763
"COCCCCCC(=O)N1CC[C@@]2(CCCN(C3CCCCC3)C2=O)C1
",3.367,0.638539865243,3.3448270159177635
"Cc1ccc(C(N)=[NH2+])c(N2C[C@@H](C)[C@@H](C)C2)n1
",-0.05338,0.572167512584,3.9131916636263084
"CC(=O)Nc1cccc(NC(=O)COc2ccc(F)c(F)c2)c1
",2.9407,0.881797853186,1.748356599896912
"O=C(/C=N/OCC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1Cl
",3.573,0.591154819639,2.0890380076099286
"CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
",3.05262,0.704386097616,2.149658980883256
"CCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1ccc(F)cc1
",3.5978,0.772449881161,2.705173972868444
"COc1ccc(CC2CC[NH+](Cc3ccc([S@](C)=O)cc3)CC2)cc1
",2.4702,0.859351106629,3.7853716147883087
"COc1ccc(OC)c(/C=N\NC(=S)Nc2ccccc2)c1
",3.0243,0.499021013023,1.9074288516922504
"CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)c1ccccn1
",5.2167,0.6074010426659999,2.871873987802335
"COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
",2.44452,0.654551928048,2.4497925116267063
"Cc1cc(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(C)o1
",3.62594,0.8885113393440001,2.2097772981743464
"Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3F)oc(C)c12
",3.70194,0.27595626317,2.689389587264852
"N#Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2F)[n-]c1C#N
",2.19236,0.856127655552,3.6052300955544783
"COCCn1cc(N[C@H](C)C[C@@H]2CCCC[NH2+]2)ccc1=O
",0.8011,0.794621551634,4.231769203890163
"O=[S@](Cc1cccc(F)c1)Cc1nccn1Cc1ccccc1
",3.5194,0.677851875787,2.7324690207014584
"Cc1cccc(OCCCC(=O)N(C)C)c1
",2.24222,0.715299998044,1.7280733005231586
"C/C(=C\C(=O)c1c([O-])n(C)c2ccccc2c1=O)Nc1ccc(C(=O)[O-])cc1
",1.1742,0.534712876538,3.07758097123609
"CN(CCCNC(=O)NN[C@@]1(C)CCS(=O)(=O)C1)c1ccccc1
",0.8939,0.507399235551,3.2413315121079997
"COc1ccc(C/C([O-])=N/S(=O)(=O)c2cc(Cl)sc2Cl)cc1
",2.7537,0.588016930808,2.9207933571867564
"COc1ncccc1CNC(=O)c1cc2ccccc2c(=O)[nH]1
",1.8617,0.775250207627,2.132038374372435
"COc1cccc(/C=N/n2cnnc2)c1OCc1ccccc1
",2.7479,0.653447949441,2.3157976915258693
"C[C@@H]1CCC[C@@]1(Sc1ccccc1Cl)C(=O)[O-]
",2.7408,0.8427352502009999,3.8182897921397942
"C=CCCN1CCOc2ccc(OC)cc21
",2.4701,0.7255396812899999,2.3012494786928137
"COc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)c(OC)c1OC
",3.9689,0.52813572518,2.1307726432552307
"O=C([O-])c1cc(F)c(F)c(O)c1F
",0.173,0.6598984690899999,3.1302970926661686
"CCc1nc(C[NH2+]C(C)(C)c2nc(C)c(C)s2)no1
",1.7040400000000002,0.912681333995,3.734055748258245
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1CC(=O)NNC(=O)c1cccs1
",-2.4477,0.568251512349,4.803291406833219
"C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
",2.8414,0.7806250831810001,4.160859603012648
"O=C(Nc1cccc(CNS(=O)(=O)c2ccccc2)c1)C1CC1
",2.5136,0.853222757694,1.7195452167608174
"O=C(CCC1CC1)Oc1ccc(Oc2nccs2)cc1
",4.0310000000000015,0.5733560876120001,2.281629057990907
"O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1cccc(C(F)(F)F)c1
",3.8877,0.825377872149,2.19792473106879
"Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sccc23)c1
",4.3471199999999985,0.448592582984,2.662070237904409
"C[NH+]1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)CC1
",0.6119,0.8514813051569999,3.3788972173476766
"COC(=O)c1ccc(N2CC[NH2+]CC2)c(Br)c1
",0.6191,0.829654432114,3.3081521587636336
"Cc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
",2.54862,0.446352845586,2.0640440831242
"O=C(CCn1cnc2ccccc21)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",2.8496,0.420537962037,2.3852848740790438
"COCCc1noc(C[NH2+][C@@H](C)C(C)(C)C)n1
",0.7565,0.812889851791,4.069912127676304
"Cn1nc(C2CC[NH+](CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)n(-c2ccccc2)c1=O
",1.9908,0.615086458877,3.341331367978766
"C=C(Br)CN1CCC[C@@H]1[C@@H]1CCCC1=O
",2.7286,0.783079200521,3.5128790319322403
"CCOc1ccc(NC(=O)c2cccnc2)cc1Cl
",3.386,0.912997602546,1.6622950973706718
"COCC1=C2[C@H](c3cc(OC)ccc3OC)C(C#N)=C(N)O[C@H]2N=N1
",2.20388,0.8803100320649999,3.93168330315112
"CC(C)[C@H](O)c1ccn(CCCCC#N)c1
",2.87138,0.7435328930509999,3.3372739238900686
"Cc1cc(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)on1
",-0.98968,0.775504561654,3.723839932526833
"c1cncc(CC[NH2+][C@@H]2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)c1
",0.4721,0.822809636057,5.149681167999387
"Cc1ccc([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2c2ccccc2)cc1
",3.23022,0.712502563381,3.0298986481931185
"Cc1ncccc1NC(=O)N1CCC(NC(=O)c2ccsc2)CC1
",2.8778200000000003,0.8919461150139999,2.2880414996421923
"O=C(c1cnc([C@H]2CCCO2)s1)[n+]1ccccc1Nc1ccccc1
",3.7142,0.706915353961,3.4790258247675188
"CS[C@@H]1CCC[C@@H]1NC(=O)N(C)CCN1CCN(c2ccccc2)CC1
",2.7341,0.8243982697810001,3.1724386113831944
"CCOc1ncccc1C(=O)NC1(c2noc(C)n2)CCCCCC1
",3.15122,0.826528405215,2.620203159253565
"CS(=O)(=O)SCc1ccc2ccc3cccc4ccc1c2c34
",4.7768,0.383651272178,2.4727805000439
"O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)s1
",4.2903,0.542955688736,2.911403274853757
"CCc1ccc(NC(=O)c2c(C(=O)[O-])cnn2C)cc1
",0.5983,0.899031691894,2.419620131055773
"CCCCNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12
",1.6712,0.847856285924,2.5036292834633453
"COc1cc(N[C@@H]2CCCC2(C)C)nc(C)n1
",2.78422,0.869530978614,3.202533973545512
"Cc1occc1-c1nnc(SCC(=O)NCCc2nc3ccccc3[nH]2)o1
",2.96532,0.467585287515,2.4956646181184503
"CCc1cc(I)ccc1NC(=O)c1ccccc1F
",4.245,0.7734663483859999,1.8857122236406256
"C[C@@H]1CN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)c2ccccc21
",3.0555,0.724543380156,2.6596113296137887
"CCS(=O)(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O
",1.62674,0.888382114808,2.4018509078815637
"CCSC[C@@H](C)N(C)C(=O)N[C@@H](C)c1nnnn1-c1ccccc1
",2.5063,0.8308444026899999,3.4275935768854406
"COC(=O)c1ccc(N2CCN(Cc3cc(=O)n4nccc4[nH]3)[C@H](C)C2)cc1
",1.5199,0.696796750142,3.198852346351252
"CC[C@@H]1C(=O)NCCN1CC(=O)Nc1cc(C)no1
",0.13192,0.829846947043,3.033500635634008
"CN(CC(N)=O)C(=O)c1ccc(N(C)c2ccccc2)nc1
",1.4068,0.914199467632,2.213416925913112
"O=c1cc(CSc2nnnn2C2CC2)c2c(ccc3ccccc32)o1
",3.5599,0.310574886348,2.4372213099384967
"C[C@@H]1Oc2ccccc2N(CC(=O)O[C@@H](C)c2ccccc2N(C)C)C1=O
",3.1709,0.7481390837080001,3.1469547760652454
"O[C@H](Cc1nccs1)c1ccc2ncccc2c1
",2.9674,0.7757359737109999,2.7245527494511865
"O=C(Nc1ccc(Oc2ccccc2)cc1)c1coc2ccccc2c1=O
",4.8376,0.5426995646980001,1.8787010348662567
"Clc1ccc(CNC[C@@H](c2ccccc2)N2CCOCC2)o1
",3.0961,0.876183253627,2.705944534614991
"CC(C)[C@H](C(=O)N1CC[C@H](C)[C@@H](O)C1)N1CCCC1=O
",0.8627,0.848050208965,3.5463347577429754
"C[NH2+][C@H](Cc1cccc(Cl)c1)[C@]1([NH+](C)C)CCC[C@@H](C)C1
",1.5377,0.830817581696,4.8579693909181
"COc1cc(C)cc(CNC(=O)NCc2ncn(C)n2)c1
",1.13152,0.875476436224,2.4511687834047913
"C[C@H](C(=O)Nc1cc(C(C)(C)C)sc1C#N)c1cccnc1
",4.05448,0.895177609344,3.283008735798424
"C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(Br)c1)CS2
",2.8416,0.881375308412,3.12386170851976
"Cc1ccccc1OCCCNC(=O)N1C[C@H](C)O[C@@H](C)C1
",2.58272,0.848659418072,2.7648274766249
"CCN(Cc1ccccn1)C(=O)NC(=O)CCCC(=O)[O-]
",0.0599,0.7863194935600001,2.7193884480183765
"Cc1cccc(OCc2nn3c(COc4ccc(F)cc4)nnc3s2)c1
",3.79132,0.5011443029980001,2.2706270603138634
"Cc1cc(CNC(=O)[C@H]2CCC[C@@H]2[NH3+])cc(C)c1F
",1.46934,0.8625085519140001,3.657220384970677
"Cc1nc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)cs1
",3.0828,0.681526873142,3.1162164371609995
"O=C(NC(C1CC1)C1CC1)C1(c2ccc(Br)cc2)CC1
",3.7855,0.846055769689,2.447861249936892
"CS(=O)(=O)c1ccc(C[NH2+]Cc2ccccc2Cl)cc1
",2.0071,0.922815337829,2.816504531655175
"O=C(c1cc2c(s1)CCCCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",3.1414,0.683211973302,2.852721159601605
"Cc1cc(CN(C)C(=O)C(C)(C)C)cc(C)c1OCC(F)(F)F
",4.24904,0.792021890975,2.4815590689321123
"O=C(C[NH+]1CCCC1)Nc1ccccc1Br
",1.0663,0.8664706520550001,3.6018307495958237
"C[C@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(F)cc1F
",2.7867,0.90265426196,2.6442956912124758
"CN(c1cc(Cl)nc(N)n1)[C@H]1CCN(c2ccccc2F)C1=O
",2.093,0.872846516635,3.1568007765855004
"CC[NH2+][C@H](CC)[C@@H](CC)c1ccc(F)cc1
",2.6812,0.761690176275,3.931356226638495
"N#C[C@]1(C[C@@H]2Cc3ccccc3S2)CCCCC1=O
",3.74658,0.798445112737,3.7743561353741186
"CC(C)([NH3+])[C@]1(CCO)CSCCC1(C)C
",1.5388,0.7824697496240001,4.691489444161146
"CC(C)=CC(=O)NCc1ccc(C(=O)NCCc2ccc(C)nc2)cc1
",2.94492,0.746667596786,2.123535285037949
"CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1
",0.8485,0.5952263452759999,3.599914541294167
"Cc1ccccc1COC1CN(C(=O)C2CCN(C(=O)C3CC3)CC2)C1
",2.37102,0.8144099702519999,2.198497982614345
"COc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3cccc(Cl)c3Cl)CC2)cc1OC
",2.4264,0.584608159802,3.0730283720374114
"O=C(COc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",3.6292,0.541608816899,1.9973136136598841
"C[C@H](NC(=O)NC[C@](C)(O)CN1CCOCC1)c1ccc(Cl)cc1
",1.7834,0.7321912892419999,3.007125149790149
"O=S(=O)(CC#Cc1ccccc1)c1ccc2ccccc2c1
",3.6652,0.658891163995,2.157575039879065
"COC(=O)C[C@H](C)[NH2+][C@H](CO)C(C)C
",-0.4817,0.5967615347349999,4.499386938380901
"CC[C@@H]1C(=O)NCC[NH+]1Cc1ccc(-c2ccccc2OC)cc1
",1.6555,0.8851848552399999,3.8677344744045334
"Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21
",1.82562,0.793221108362,2.2777166207920274
"CCC(=O)N[C@H]1CCCN(C(=O)NCc2sc(-c3ccccc3)nc2C)C1
",3.31872,0.8130197235609999,2.7560464153747617
"O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCN(c2ccc(Cl)cc2)CC1
",2.6665,0.657527082096,3.284057005407412
"COc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1
",2.3618,0.7983441490090001,1.8133990798380677
"Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)C[NH+]2CCCCC2)c1
",4.18722,0.420023098499,3.862206296414144
"CN(Cc1noc(C2CC2)n1)C[C@H]1CC[NH+](Cc2ccccc2)C1
",1.4838,0.8449915694140001,4.194747288546914
"CN(C[C@H]1N=NC2=C1CCCC2)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccoc1
",2.091,0.815170619047,4.048804495642027
"CC[NH+](Cc1cc2c(cc1Cl)OCO2)CC1CCN(C2CC[NH+](C)CC2)CC1
",0.8626,0.741676046856,4.685308906180311
"Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CCc4ccccc4)[nH]c3c2)co1
",3.62722,0.478447111366,2.396707984992833
"C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
",-0.8821,0.506680010609,3.1360203018199866
"O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]1C[C@H]1c1ccccc1
",4.0995,0.633643555637,2.716761223523162
"CCN(Cc1cccc(Cl)c1)C(=O)NCCc1cc(F)cc2c1OCOC2
",4.1198,0.773579228601,2.5118756121876733
"CS[C@H]1CC[C@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1
",4.0933,0.7323762963439999,2.984615069677009
"CSc1ccc(C[NH+](C)CC(=O)N2CCC[C@H](C(F)(F)F)C2)cc1
",2.2241,0.815927547943,4.016403492343118
"CSc1ccc(CC(=O)N(Cc2cccnc2)c2nc3ccccc3s2)cc1
",5.1891,0.398611270851,2.23266870788968
"NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
",3.7632,0.756067085714,1.759987860168767
"C[C@H](NC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1cccc(OC(F)F)c1
",2.9312,0.73939783389,3.681005966976425
"CC[C@H]1S[C@@H](C)C/C(=N\NC(N)=S)[C@@H]1C
",2.1157,0.580030349413,4.433589645258018
"CN(C)C(=O)c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21
",5.5217,0.669349342359,3.4607566007438955
"C/C(=C\CC[NH2+]C1CC1)[C@H]1CCC[C@@H](C)C1
",2.8749,0.539769314623,4.579664058806325
"CCc1noc(C)c1C(=O)NCc1nccc2ccccc12
",3.02362,0.794296188362,2.2887013791647792
"CN(c1cccc(C#N)c1)c1nc(Cl)ncc1Br
",3.53208,0.77485321389,2.6623754259919146
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1cccc(NC(=O)C2CC2)c1
",3.2796800000000004,0.627114849075,2.4802783981069414
"O=C(NCCCc1ccccc1)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1
",3.0339,0.564084250298,3.1674195069365823
"COc1ccc(CCOc2cc(N(C)C)ccc2N)cc1
",2.9649,0.821436446224,1.90191063477376
"CC(C)[C@H](O)CCNC(=O)N[C@@H](c1nnc2ccccn12)C(C)C
",2.1326,0.726363898608,3.308286009825636
"Cc1nc(SCC[NH2+]C[C@H]2C=NN=C2c2ccc(C)c(C)c2)n[nH]1
",1.49036,0.5958478135199999,4.3169860421334585
"O=C(CCc1cnn(-c2ccccc2)c1)N1CCc2ccc(O)cc2C1
",3.0954,0.779068991562,2.2343118781276274
"CC[C@H](O)c1ccn(Cc2nccn2C)c1
",1.7133,0.85700804411,3.2853746231907675
"CC[C@@H](O)C[NH+]1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
",-0.0024,0.7912346759990001,4.375741832264067
"O=C1CCC2(CC[NH+](C[C@H]3CCOC3)CC2)CN1Cc1cccnc1
",0.9056,0.896369630731,4.554823698181679
"CCOC(=O)c1nn(CC)c2c1C[NH2+]CC2
",-0.3008,0.7421302427169999,3.6637453984252537
"CC(C)OCc1cccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)c1
",3.5074,0.738843219342,2.2559340416065066
"C[C@@H](C[NH2+]Cc1ncc(-c2ccccc2)s1)N1CCOC[C@H]1C
",1.9827,0.8841332305159999,4.038967595237797
"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)NCc1cscn1
",1.2574,0.6792533672490001,3.3984636444086154
"CC[C@@H](NC(=O)c1ccc2c([O-])[nH]c(=S)nc2c1)c1cccs1
",3.30859,0.6991160580329999,3.3635214237748485
"CC(C)[NH2+]C[C@@H]1CCO[C@H]1c1ccc2ccccc2n1
",2.2842,0.928040259824,4.0282505300430635
"CCS[C@@H]1CC[C@H](NC(=O)c2c[nH]c3nccc(Cl)c23)C1
",3.6203,0.879953032033,3.564421511582472
"C[C@@H]1CN(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C[C@@H](C)O1
",2.8726,0.7497048260250001,3.0278289814455643
"Cc1noc(C)c1C[NH+](C)C[C@@H]1CC(C2CCCCC2)=NO1
",2.03134,0.909764889247,4.466152786798596
"CCOc1ccc(CNC(=O)c2cnc3sc(N4CCC(C)CC4)nn3c2=O)cc1OC
",2.7246,0.579636481098,2.508404345946232
"CCSC[C@@H](C)N(C)C(=O)NCc1ccc(C)cc1N(C)C
",3.3440199999999995,0.8202824832469999,3.1355878361895577
"COc1ccccc1/C=C/C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",3.3211,0.837068487183,3.0918110792440987
"COC(=O)[C@H](C)[C@@H](C)NCc1ccccc1C(F)(F)F
",2.9926,0.838237785906,3.0144688824778783
"Nc1nccnc1C(=O)N[C@@H]1CCC[NH+](Cc2c(F)cccc2F)C1
",0.3143,0.7597571425290001,4.172501684206684
"CC1CCN(c2ncc3c(n2)CCN(Cc2cccc(Br)c2)C3)CC1
",4.0337,0.749460408074,2.3495713626255377
"CC[C@@H]1CCC[NH+](C(C)(C)CNC(=O)[C@@H]2C[C@@H]2c2cccnc2)C1
",1.7848,0.841214389629,4.612606656147582
"COc1ccccc1CNC(=O)c1ccc(COc2ccc(F)cc2F)o1
",4.0754,0.653014656184,2.0154496381616984
"CC[NH+](CC)[C@@H](CNC1=[NH+]C[C@@H](C)S1)c1ccccc1
",-0.1861,0.7012649151420001,5.211117694638905
"CC(C)NC(=O)C1CC[NH+](C2CCC(C(C)C)CC2)CC1
",2.0207,0.821281833072,3.753805954649677
"O=c1cc(C(F)(F)F)nc(N2CCC(Cc3ccccc3)CC2)[nH]1
",3.2478,0.920248331229,2.464415383175538
"O=C(CSc1nnnn1C1CC1)NCC1CCCCCCC1
",2.5768,0.812725202235,2.2671478764175284
"CCCSCC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1
",1.7783,0.686374248833,3.029229397780964
"Cc1cc(S(=O)(=O)NCc2cccc(C[NH+](C)C)c2)c(F)cc1F
",1.39622,0.8316285114030001,3.0076659400846935
"CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CCn1ccccc1=O
",3.2038,0.8269123215080001,2.2106499650051674
"O=C1SCCN1CN1CCN(c2ncccc2F)CC1
",1.469,0.852878403373,2.5618346282826856
"C[C@](CO)(Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)C1CC1
",2.737,0.8606837137360001,3.295522147098727
"OCC[NH+](Cc1cccnc1)Cc1ncn(-c2ccccc2)n1
",0.2397,0.6718280444020001,3.8275724819022425
"C[C@@H]1CN(CC(C)(C)C(=O)[O-])CC[C@@H]1[NH3+]
",-1.2852,0.671077366884,4.7008536726761125
"COc1ccsc1CN1CC[NH2+][C@H](C)C1
",0.5242,0.831871327452,4.319734579705386
"C[C@@H](CNC(=O)C(=O)Nc1ccc(CC#N)cc1)Oc1ccc(F)cc1
",2.41398,0.778779464112,2.5767841936812275
"CCN(C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)c1cccc2ccccc12
",3.6035,0.8107459415889999,2.84065756038302
"CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1=O
",2.4119,0.796546571673,2.408786414119412
"CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3ccccc3)c3nc4ccccc4nc32)cc1
",3.8927,0.495278937005,2.3843679296869063
"Cc1ccc(N2C(=O)NC(=O)/C(=C\N3CC[NH+](C)CC3)C2=O)cc1C
",-0.39956,0.58720569937,3.527375650892361
"Cc1cc(C)nc(NC(=O)c2csc(C)c2-c2ccccc2)n1
",4.38266,0.744853816734,2.235109950488628
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc4cc5c(cc4s3)OCCO5)C2)cc1
",3.1155,0.57920261419,2.8242542377749693
"N#Cc1c(CCCNC(=O)c2cccc(NC(=O)c3cccs3)c2)n[nH]c1N
",2.53998,0.45567385681,2.5343858138934334
"O=C(Nc1ccccn1)c1cccc(NC(=O)[C@H]2CC=CC[C@H]2c2nc3ccccc3s2)c1
",5.6321,0.373775045382,3.120125352091641
"CCc1nnsc1C(=O)Nc1ccc(C[NH+]2CCCC[C@@H]2C)cc1
",2.3101,0.8755235766,4.0938662469797835
"Cc1cc(Br)ccc1NS(=O)(=O)c1cccc(C#N)c1
",3.43,0.902040552887,1.9591725786082212
"CCCN[C@@]1(C#N)CCC[C@H](OC2CCC2)C1
",2.76008,0.793589903666,3.5994383191447046
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.2129,0.611103381036,2.5526629542970376
"Cc1nnc(SCC[C@@H]2CCC[C@]2(CO)[NH2+]C2CC2)n1C
",0.86272,0.744558701598,4.589546583290425
"O=C(C[C@@H]1CCCO1)Nc1ccc(CN2C(=O)Cc3ccc(Cl)cc32)cc1
",3.9369,0.8203333247490001,2.658019565301758
"C[C@@H](C#N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",1.55838,0.8569913922399999,2.5463942509261805
"CCc1nc2nc3c(c([O-])n2n1)CCC3
",0.249,0.682010015465,3.277457626854006
"Cc1cncc(C(=O)N2CCC[C@H](CNC(=O)Nc3cccc(F)c3)C2)c1
",3.20302,0.8548904311390001,2.62023902276737
"COc1ccc(NC(=O)C(=O)N[C@H]2CCCc3ccccc32)cc1OC
",2.8361,0.8222323815889999,2.427539213189672
"NC(=O)c1ccc(CSCC(=O)NC[C@@H]2CCCO2)cc1
",1.3139,0.8045857948280001,2.491273614428451
"C=CCO[C@@H](C)C(=O)Nc1cncc2ccccc12
",2.7644,0.832090407765,2.6987622708541323
"C[C@H](NC(=O)c1csc(C#CCN)c1)C1CCCCC1
",2.7569,0.836459675802,3.1651006476873143
"Cc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1[C@@H](c1ccccn1)N1CCOCC1
",4.60672,0.461942398408,2.9745491244794917
"Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1
",2.16364,0.677485441662,2.2825271452699742
"CC(=O)[C@@H]1[C@@H](c2ccccc2F)c2c(n[nH]c2C)C[C@@]1(C)O
",2.50142,0.894451345836,3.776737191333167
"CCCn1c(C)nnc1SCc1nc(-c2ccccc2)no1
",3.33882,0.6378711791780001,2.187063020648296
"CCOc1ccccc1NC(=O)NCC1CCN(c2ccc(C)nn2)CC1
",3.22182,0.804619926266,2.2025354292936417
"CC(C)(O)C(=O)N[C@H]1CCCc2nc(N3CCC(CO)CC3)ncc21
",0.9498,0.760265142292,3.2066554059971004
"CC(=O)N[C@H]1CCc2ccc(S(=O)(=O)NCCCn3cccn3)cc21
",1.3751,0.735606562202,2.8775688249724904
"Cc1cc2ccccc2n1CC(=O)OCCn1c(C)nc2ccccc21
",3.85124,0.498984932324,2.188700874079045
"O=[S@@](c1cc(Cl)cc(Cl)c1)C1CC[NH2+]CC1
",1.8268,0.886047301621,4.539716161652307
"COc1ccc(C)cc1NC(=O)c1ccc(Cl)nc1
",3.30432,0.859976411851,1.7392434282850395
"Cc1ccc(NC(=O)N[C@@H]2CCc3c(F)cccc32)cc1C(=O)N(C)C
",3.64492,0.8596526701289999,2.6616306373060965
"CC[NH+]1CCC[C@@H]1CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",0.3,0.589515186097,4.219945026761499
"COC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl
",2.06338,0.777081574542,2.8740360353728125
"N#Cc1cc(F)ccc1NC(=O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1
",3.81738,0.850214461186,3.0099075677241496
"Cc1cc(C[C@@H](C)N[C@@H]2CCOc3cc(C)c(C)cc32)[nH]n1
",3.37936,0.8920666137279999,3.5966195361782485
"C[C@H]1CC(C(=O)Nc2sc3c(c2C#N)CCCCCC3)C[C@@H](C)O1
",4.42088,0.825009906674,3.46752401370204
"OC[C@H]1CCC[NH+](Cc2ccc(Cl)c(Cl)c2)C1
",1.7806,0.869504218388,4.3402767806831655
"[NH3+][C@@H](Cc1ccncc1)Cc1nccs1
",0.9338,0.8455304002590001,3.5695421337792186
"Cc1ccc(NC(=O)CN(C)Cc2cncs2)nc1
",1.91702,0.911511149812,2.430454071729645
"COCCCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2c(sc3ccccc32)c1=O
",4.2443,0.288221868794,3.2734871541932584
"Cc1csc(CCCCNC(=O)c2cc(S(N)(=O)=O)ccc2Cl)n1
",2.50502,0.711306693075,2.2119223144795286
"Cn1cc(C2CC[NH+](Cc3cnn([C@@]4(C)CCS(=O)(=O)C4)c3)CC2)cn1
",0.1128,0.841541105367,4.7055795458300045
"Cc1cc(N2CCOCC2)ccc1NC(=O)N[C@@H](C)C(=O)N1CCCCC1
",2.35412,0.849286302532,2.5805958659242147
"CC(C)c1sc(NC(=O)C2CCN(C(=O)N(C)C)CC2)nc1-c1ccccc1
",4.2656,0.799717752149,2.390933580165621
"CC(C)OCC/C([O-])=N/S(=O)(=O)c1cc(Cl)ccc1Cl
",2.256,0.589493176946,2.99361013501408
"CC(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)C4CCC4)CC3)c2c1
",2.1483,0.8662656337190001,2.6484909415951066
"CC(C)[C@H](c1ccccc1Cl)N(C)Cc1cnnn1C
",3.2976,0.833130045025,3.2244605446324752
"O=C(CCC(=O)c1ccc(F)cc1)OCC(=O)N1CCCC1=O
",1.4808,0.591211506262,2.073825590281528
"O=C1CC[C@H]([NH2+]Cc2ccc(C(=O)N3CCCC3)cc2)CCN1CC1CC1
",1.7771,0.835843558877,3.4849811037632983
"COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
",0.2149,0.683717524903,2.6858933505870315
"CC(C)CN(CC(N)=O)c1ncc(N)cc1Br
",1.374,0.8691917411839999,2.7509158126097866
"Cc1ccc(-c2n[nH]cc2CNc2ccccc2Cn2cncn2)o1
",3.23002,0.556523435653,2.8527508203762264
"CC1=NC(C)=C(S(=O)(=O)NCCC(=O)Nc2ccccc2)[C@H]1C(=O)N1CCCCC1
",2.2693,0.6903435235750001,3.00295732343777
"FC(F)(F)c1cccc([C@H]2CN(Cc3cnc4ncccn34)CCO2)c1
",3.3216,0.704091346699,3.155449483459944
"COc1cccc(CN(C)C(=O)CN2CCOc3ccccc32)c1
",2.5526,0.8450801159360001,2.0593612320836634
"CC(C)[C@@H](CCO)NC(=O)NC[C@@H]1Cc2ccccc2O1
",1.6963,0.7530670659569999,3.1017632716867745
"CCCCn1nnnc1CSc1ccc(N)c(C)c1
",2.65612,0.646672000215,2.4224591999347744
"CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccsc2)o1
",3.6181,0.877601491518,2.317934958699997
"COCCCNC(=O)Cn1nc(-c2ccc(C)s2)ccc1=O
",1.43292,0.7911532437019999,2.2822551189733584
"O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1I
",2.0368,0.463047465705,4.101286723382291
"O=C(Nc1ccc2c(c1)COC2)C(=O)N1CCN2CCCC[C@H]2C1
",1.352,0.7989278494050001,2.8940695012830027
"CC[NH+](CC)CCn1/c(=N/C(=O)c2sccc2C)[nH]c2ccccc21
",2.00512,0.700124807605,3.845470954486501
"CC[C@H](C)C(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.3670000000000001,0.7248031455830001,4.496718124480216
"O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2ccno2)o1
",2.5706,0.643237202688,2.5680885331227032
"O=Cc1cccc(OCCC(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1
",2.1897,0.777608947928,2.6157171757676347
"Cc1cc(N2CCN(C(=O)CCC3CCCC3)CC2)ncc1[N+](=O)[O-]
",2.91722,0.599622369673,2.3403998818971186
"Oc1cc(Br)cc(-c2ccc(F)cc2O)c1
",3.6664,0.8154483413160001,2.185632041781899
"Cc1cccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1
",3.88564,0.718888861742,1.9989664224593116
"COc1ccc(N2C[C@H](C(=O)Nc3cccc(Cl)n3)CC2=O)cc1
",2.7352,0.860405471284,2.4985265988912784
"C[C@@H](Cc1cccs1)N(C)C(=O)NCc1noc(C(C)(C)C)n1
",3.2012,0.8963528818430001,3.2064867999371485
"CCCC[C@@H](C(=O)N[C@@H]1CCC[C@H](C)C1)N1CCCS1(=O)=O
",2.2756,0.813872628759,3.7408419832625497
"CCc1cc(C(=O)Nc2c[nH]cc(Br)c2=O)[nH]n1
",1.6752,0.811742776806,3.1167037336842216
"CCC(=O)N[C@@H](Cc1ccccc1)n1nnc2ccccc21
",2.6988,0.783292138817,2.660608399259962
"CCOCCS(=O)(=O)NCC(=O)[O-]
",-2.3078,0.504858778265,3.1041347726332607
"CC(C)CCNC(=O)[C@H](C)[NH+]1CCC([NH+]2CCCC2)CC1
",-0.7368,0.62038366758,5.305261684832623
"[NH3+]CCC1CC[NH+](Cc2ccc([N+](=O)[O-])c(F)c2)CC1
",0.1608,0.611843144262,4.33712870747935
"C[C@H](C1CC1)N(C)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
",4.4705,0.798461036578,2.62090265952129
"COc1ncccc1CNC(=O)CCC(=O)c1cccs1
",2.431,0.79762241217,2.1253105435090927
"Cc1cccc(N2C(=O)C[C@]3(CSc4[nH]c(=O)sc4[C@H]3c3ccccc3O)C2=O)c1
",3.63792,0.580866984686,4.113489248201517
"Cc1cc(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(-n2nc(C)cc2C)n1
",2.95478,0.741094742191,2.362628872440933
"C[C@H](NC(=O)NCCN(C)c1ccccc1)c1ccccc1
",3.1832,0.8473491205320001,2.2538176368973244
"CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2cn3ccsc3n2)C1=O
",1.8268,0.661685853941,3.1718608009891485
"CC[C@@H](C)OC(=O)[C@H](C)n1cnc2sc3c(c2c1=O)CC[C@H](C)C3
",3.4855,0.776169208476,3.538580204569993
"CC(C)(C)c1csc(CCNC2=NS(=O)(=O)c3ccccc32)n1
",2.7218,0.92025951826,2.6705645325892178
"COc1ccc(NC(=O)CNc2cc(F)c(OC)c(F)c2)c(OC)c1
",3.0412,0.792609381373,2.0563923733003886
"COc1ccc(N2CCN(C(=O)[C@@H](NC(N)=O)C(C)C)CC2)cc1
",1.0367,0.853547681828,2.3894274833009863
"CN(C)C(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1
",4.1022,0.6815005384810001,2.1991635001974057
"Cc1ccc(/C=C2/N=C(SCC(N)=O)N(CC(C)C)C2=O)s1
",2.47012,0.838112358737,2.888284895648296
"O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc2c(c1)COC2
",4.2167,0.6400899328090001,2.508390254884024
"O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
",4.2528,0.493215249788,2.1263898688103406
"C[C@H]1CCC[C@@H](C[N+](C)(C)C2CCCC2)C1
",3.8317,0.619218772355,3.7173071357294023
"CC(=O)c1cc2c(cc1NC(=O)c1ccc(F)cc1)OCCO2
",3.0518,0.874085262288,1.9564806013762013
"CC[C@H](CC#N)Nc1ccc(Br)cc1F
",3.69238,0.881001262273,2.8334072966651154
"N#Cc1ccc(NC2CCN(C(=O)c3ccccc3F)CC2)c(F)c1
",3.55318,0.906543633066,2.09917843010947
"CSCCCNC(=O)Nc1ccc(Br)cc1
",3.3237,0.804603269126,1.8483023215021783
"CC1(C)C[C@@H](NC(=O)C(=O)Nc2ccc(C(N)=O)cc2F)c2ccccc21
",2.4019,0.724444466038,2.8261966003249483
"C[C@@H](N[C@H](CC(F)(F)F)c1ccc(F)cc1)c1ccccc1F
",5.3091,0.707847327286,2.8863955762120472
"CC[C@H]1CN(C(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)C[C@H](C)O1
",1.927,0.861770531832,3.4495321584984198
"NC(=O)c1ccc(SCC(=O)N2CCc3cc(F)ccc3C2)c([N+](=O)[O-])c1
",2.5098,0.479738209672,2.3419985772226357
"Cc1nc(C)c(C(=O)N[C@H](C)C[NH+]2CCCCC2)s1
",0.94704,0.876149436264,4.213347079755922
"Nc1cnn(-c2cccc(Cl)c2)c1C1CC1
",2.9853,0.8580802708849999,2.2877884753483317
"Cc1ccc(C(=O)N2CCCCC[C@H]2c2ccco2)c(C)n1
",4.04894,0.809400813877,2.674619834699522
"COc1cccc(CN(C)C(=O)CCC2=NC(=O)C3=C4CCC[C@H]4SC3=N2)c1OC
",3.3755,0.653615343992,3.7269696828430696
"COc1cc(C)c(-c2nc(C3CCCCC3)no2)cc1OC
",4.10992,0.8182366842659999,2.203042038505437
"CCN(CC)C(=S)S[C@@H](C(=O)N(C)C)c1ccccc1
",3.1758,0.7682959198370001,2.911139379131308
"O=C(Nc1nccs1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
",3.412,0.89713340619,2.2637581433565352
"CCN(Cc1cccc(NC(=O)N(C)Cc2cc(C)on2)c1)C(C)=O
",3.01532,0.864186515707,2.3358358515612565
"CO[C@]1(C)C[C@H](NC(=O)NCC(=O)NCCc2ccccc2)C1(C)C
",1.8481,0.708817399867,3.270679327995841
"O=C(Oc1ccccc1F)c1cc(F)cc(F)c1
",3.3231,0.594147936409,1.8091449644534519
"COc1cc(C)c(S(=O)(=O)NC[C@H]2CCCO2)cc1OC
",1.4695200000000002,0.868841628864,2.53494191681572
"COc1cc([C@@H](C)NC(=O)c2ccncc2F)ccc1OC(C)C
",3.5075,0.859325066426,2.524467343440845
"O=C(CSc1ncn[nH]1)N1CCC[C@H]2CCCC[C@@H]21
",2.0780000000000003,0.86481178812,3.167383592916577
"CC1(C)CCCC[C@H]1Nc1ccccc1[N+](=O)[O-]
",3.9755,0.627400386604,2.75618034306512
"CCCn1c2ccccc2c2nnc(S[C@@H](C)c3nc(C)no3)nc21
",3.93422,0.4851082666100001,3.1017158455575387
"C[C@H](CNC(=O)COCC[NH3+])[NH+]1CCCCC1
",-2.1816,0.473665232132,5.016768691221452
"CCS(=O)(=O)N1CCC[C@H](C(=O)NCCCc2ccccc2)C1
",1.7971,0.776495588424,2.3963633172659744
"Cc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12
",4.30952,0.433610764302,2.544645377313301
"CC[C@H]1CN(C(=O)NCCN2CCOCC2)CC[C@@H]1c1ccccc1
",2.5439,0.890286391524,2.9458541115208323
"CCn1nc(C)c2nc([C@@H](C)Cl)n(C)c21
",2.39792,0.737864018531,3.5265592666463528
"Cc1ccccc1C(=O)N[C@@H](C(=O)N1C[C@H](C)S[C@H](C)C1)C(C)C
",3.10182,0.898013960566,3.238411016834654
"CCO[C@H]1C[C@@H]([NH2+]C)C12CCCC2
",0.9174,0.7035382049169999,5.05858264555042
"O=c1[nH]nc(SCc2cccc(Br)c2)n2nc(-c3cccs3)cc12
",4.2009,0.48401171128,2.554217639154853
"Cc1ccc(N)cc1SCCc1ccncc1
",3.30702,0.6505834493770001,2.157171134430822
"C[S@@](=O)c1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)cc1
",4.5089,0.791905489145,3.3160533344459697
"Cc1csc([C@@H](C#N)C(=O)CCNC(=O)c2cccs2)n1
",2.5094,0.88537814574,3.0236807200347102
"O=[N+]([O-])c1ccc(Oc2cncc(Cl)c2)nc1
",2.8305,0.614772509002,2.3098992741482487
"COC[C@H](NC(=O)c1cc(NC(C)=O)ccc1Cl)c1ccnn1C
",2.1494,0.8384522867219999,2.7886016091751116
"O=C([O-])CCSC1=NC=NC2=NC=N[C@H]21
",-0.8909999999999999,0.651079986506,4.79658645805959
"O=C1C[C@@H](N2CCc3[nH]c4ccccc4c3C2)C(=O)N1Cc1ccccc1
",2.8537,0.72648871928,2.7390339013065517
"CCSCC[C@@H](C)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
",2.7807,0.35965315045900004,3.0198909221207586
"COc1cc([C@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2C(=O)N2CCCCC2)cc(OC)c1OC
",3.2484,0.737488925997,3.1878282349448415
"Cc1cnc2c(c1)nc([C@H](C)Cl)n2[C@H](C)C1CC1
",4.01052,0.755772691622,3.4875808053682755
"CC[C@H](C)C[NH+](CC)C[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.2219,0.731529084845,5.7796814440557185
"COc1ccc(C(=O)NCC(=O)NCc2ccc(N3CCSCC3)cc2)cc1
",2.2946,0.7489359841259999,2.0309152369703547
"CCO[C@H]1CC[C@@](N)(C(=O)OC)C1
",0.4459,0.665033844706,3.575311816983304
"Cc1ccc(NC(=O)N2CC[NH+](C)CC2)cc1NC(=O)N1CC[NH+](C)CC1
",-1.2805799999999998,0.548206752748,4.055954301918993
"CCCC(=O)Nc1ccc(OCc2ccccc2F)c(C(C)=O)c1
",4.3459,0.736367775995,1.8550316558843924
"O=C(Cc1cc[nH]n1)NCCCO
",-0.5492,0.55764845997,2.8714929724620486
"Cc1ccc([C@@H]2CC(=O)c3cnc4nc(N5CCCCC5)[nH]c(=O)c4c3C2)cc1
",3.52952,0.709622368521,3.1318042561768484
"COc1ccc(CSC2[NH+]=c3ccccc3=[NH+]2)cc1
",-1.6738,0.7405797419210001,3.6757626797882526
"COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
",3.2725,0.644810418693,2.864829024085328
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
",3.71572,0.581294352093,2.3737048193190127
"O=C(NCCn1ncccc1=O)c1ccccc1Br
",1.4358,0.93571114296,1.9844643281399
"CCn1nc(C)c(NC(=O)CNC2CCN(S(C)(=O)=O)CC2)c1C
",0.47194,0.787415419994,2.4104834548775926
"C[NH2+]CC[C@H]1CCCCN1[C@@H]1CCCS[C@@H]1C
",1.7083,0.8335935465880001,4.7486212323134955
"O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1N1CCc2ccccc21
",4.476,0.516959504095,2.258470720232891
"Cc1cscc1C(=O)N1CC([NH3+])C1
",0.12282,0.700912501084,3.5493426071516834
"COc1ccccc1Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
",4.1179,0.415982163788,2.5187621305686907
"Cc1occc1C(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1
",1.91492,0.891068303718,2.0753001755343465
"Cc1ccn(-c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2)n1
",3.92292,0.765967237615,2.7353784973381217
"CC(C)N(C(=O)C[S@@](=O)Cc1cc(Cl)cc2c1OCOC2)C(C)C
",3.1006,0.7587319457580001,3.4979955198797916
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1
",2.68082,0.6942953407870001,3.038838911765163
"C[C@@H](NC(=O)N(C)CC(C)(C)C)c1ccc(Cl)s1
",4.15,0.855878085875,2.949774143392453
"Cc1cccc(C(=O)c2cccc(C[NH+]3CCCC3)c2)c1
",2.40472,0.8536039550550001,3.2063437465355737
"CCn1nc(C)c(NC(=O)NCCNC(=O)c2ccccc2F)c1C
",2.21044,0.702151237049,2.1251395304910226
"Cc1noc(C)c1[C@@H](C)CNC(=O)N1CCc2cc(F)ccc2C1
",3.30194,0.922291002198,2.986450685471949
"Cc1ccc(NC(=O)CSCC(=O)N[C@@H]2CCc3c(O)cccc32)cc1
",3.1760200000000003,0.7192797346459999,2.6045417079921678
"NC(=O)c1nnn(Cc2cccnc2)c1N
",-0.5975,0.7436923760140001,2.3004838599637156
"Cc1sc(-c2ccco2)nc1C(=O)NCc1nccc2ccccc12
",4.18972,0.576152734609,2.4375627219511418
"C[C@@H](CC[NH+](C)C)NC(=O)N1C[C@H](C)O[C@H](c2ccc(F)cc2)C1
",1.2202,0.8582271219769999,4.087689295479087
"CN(C)C(=O)N1CCN(C(=O)c2ccco2)CC1
",0.7190000000000001,0.7513761069920001,2.0630751182996083
"COc1ccc(NC(=O)N2CCOCC2)cc1
",1.5593,0.855150594102,1.6139526100980124
"CC(C)CC[S@@](=O)[C@H](C)C(=O)Nc1ccc(Br)cc1F
",3.71,0.813130529952,3.2068964586752653
"Cc1ccc(CN2C(=O)/C(=N\OC(=O)C(Cl)Cl)c3ccccc32)cc1
",3.59282,0.453304004511,2.447464862550269
"CCc1nn(C)cc1NS(=O)(=O)c1cc(F)ccc1Br
",2.6849,0.90594079943,2.531715795391438
"C[NH2+][C@@H](C)C[C@@H](C)[S@@](=O)c1cccc(F)c1
",1.2936,0.8413390130149999,4.545010073358785
"CC(C)n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc2c1=O
",4.1451,0.492473795986,2.668441955834304
"CCCCCC[C@H](O)C[NH+](C)C
",0.4622,0.5497780716399999,4.044031651557964
"CNC(=O)[C@@H]1CCC[NH+]1CCN1CCCc2ccccc21
",0.2325,0.8525900669869999,4.217326265680832
"COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)C
",3.9113,0.523660141479,2.2698045369058395
"CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)s1
",2.89554,0.597156893357,3.3985645736371657
"C[C@@H]1CC(N(C)[C@@H](c2ccccc2)C(F)(F)F)C[C@@H](C)O1
",4.1778,0.7977994094130001,3.6004643371696723
"COc1ccc(S(=O)(=O)N2CCc3cc4ccccc4nc32)c(C)c1
",3.30322,0.711380807251,2.2623504777801102
"Cc1nnc(CN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)o1
",1.93546,0.6884341820119999,5.073714035071003
"CC[NH+]1CC[C@H](N(C)CCCS(=O)(=O)NC)[C@H](C)C1
",-0.8293,0.674190038909,4.951763682648302
"Cc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1
",3.25964,0.6908128477150001,1.8783309948065696
"Cc1ccc(CN(C)C(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
",3.1097200000000003,0.552883418237,2.21105802977009
"C[C@]1(C(F)(F)F)NC(=O)N(CC2(CS)CC2)C1=O
",1.5692,0.615110393004,4.032461975172144
"COc1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1
",1.8906,0.918960133115,2.3127693558212865
"CC[C@@H]([NH2+]C)c1ccc(Cl)cn1
",1.3793,0.765939808674,4.089409667292232
"COC(=O)[C@@H](NCc1cccc(-c2nc(C)n[nH]2)c1)c1ccc(F)cc1
",2.92312,0.65970770713,2.909725907576366
"Cc1cc(C)c2[nH]c(-c3ccccc3)cc(=O)c2c1
",3.81194,0.677096990003,2.0072181742937474
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cncc(Br)c1
",3.44214,0.615246160443,2.191285476008064
"CC1=C2C(=O)CC(C)(C)CC2=N[C@@H]1C(=O)[O-]
",0.2651,0.651510548448,4.219246051762196
"CC(C)(C)N1C(=O)NC(=O)/C(=C/Nc2ccc3c(c2)CCC3)C1=O
",2.3480000000000003,0.646120957309,2.6369824543396696
"Cc1c2c([nH]c(=O)c1C(=O)[O-])CC(C)(C)CC2=O
",0.20192,0.787564689327,3.166575164126121
"COc1ccc(Cl)c(NNC(=O)Cc2ccc(NC(C)=O)cc2)c1
",2.9928,0.6945999182539999,1.9411010014641852
"CC(=O)Nc1nc(COc2ccc(C(C)=O)c(F)c2)cs1
",3.0222,0.8527719506479999,2.140752904251798
"CN(C(=O)C1CC1)c1ccccc1C(=O)NCc1nc2ccc(F)cc2[nH]1
",3.0048,0.7209973173,2.32597758127122
"CCOC(=O)[C@H]1CCCN(C(=O)C[NH+](C)Cc2cccs2)C1
",0.5645,0.7929588839120001,3.897717551066587
"CN1CCO[C@H]2CN(Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C[C@@H]21
",2.3696,0.627297449002,3.3516345119423288
"COc1cc(C#N)ccc1OC(=O)Cc1cccc(F)c1F
",2.99318,0.6367490175630001,2.1170318061148787
"O=C(COc1ccc(Br)cc1)N(CC1CC1)CC1CC1
",3.4765,0.745163477738,2.0576289822046245
"Cc1ccc(/C=C2\N=C(c3ccccc3[N+](=O)[O-])OC2=O)o1
",2.84072,0.372923809753,2.4721417194696347
"CCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1
",3.2042,0.486206454666,2.2237229638438194
"CS(=O)(=O)CCNC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1
",1.9977,0.7042796120679999,2.1390519050729644
"COc1ccc([N+](=O)[O-])cc1NC(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.838,0.658845543033,2.9227174021832134
"COc1ccc(OC)c([C@H](O)CNC(=O)N[C@@H]2CC=CCC2)c1
",2.1451,0.7042103584139999,3.1005282558401124
"C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1
",3.6923,0.696007486858,2.5601725663769592
"C[C@H]1C[C@@H]1NC(=O)NNC(=O)c1c[nH]c2ccccc12
",1.5203,0.6306646148789999,2.9248825876406404
"CC[C@H]1CC[C@@H](O)[C@H](CCc2cccnc2)C1
",3.2014,0.8530259775419999,3.2029694269759768
"COc1cc(OC)c(NC(=O)COc2cccc(C(C)C)c2)cc1F
",3.9838,0.794173396332,1.930932172631492
"NC(=O)Nc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])cc1
",-1.4975,0.6595326712830001,3.229834183647249
"CC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1
",4.1852,0.509113232101,1.9850475075392533
"Cc1cc(F)cc(Nc2cccc(F)c2[N+](=O)[O-])c1
",3.92502,0.652111840424,2.1828418429328007
"COc1cccc(-c2nc(C[S@@](=O)C3CCCCC3)cs2)c1OC
",4.4087,0.728241494869,3.0487706575180735
"COC(=O)c1ccc(C)cc1NC(=O)NCCc1nc2cccnc2n1-c1ccccc1
",3.87972,0.438757113226,2.272424785874197
"CCc1ccc(O)c(C(=O)N2CCOC[C@@H]2CCO)c1
",1.178,0.878778085015,2.815453206970137
"O=[N+]([O-])c1ccc2[nH]c(NCC[C@H]3CCC[NH2+]C3)nc2c1
",1.2465,0.576255539165,3.935709869157329
"CCc1onc(C)c1NC(=O)Cc1ccc(NC(=O)CC(C)(C)C)cc1
",4.1013199999999985,0.7843682715289999,2.396191352952284
"C[C@@H]1C[C@@H]1c1ccc(CN(C(=O)NCCc2ncnn2C)C2CC2)o1
",2.4482,0.837351215079,3.4776896767774934
"CC(/C=N\Nc1nc(=O)c(C)n[nH]1)=C\c1ccccc1
",1.97452,0.659883225971,2.646714985674839
"Cc1ccccc1O[C@H](C)CNC(=O)NC[C@@H]1CCC[C@H](O)C1
",2.61262,0.7521599733769999,3.1543667432149185
"O[C@@](CNCc1ccc(Cl)cc1)(c1ccccc1)c1ccc(Cl)cc1
",5.0191,0.61058764711,2.414179307096001
"CC(C)Cn1nnnc1SCCc1ccc([N+](=O)[O-])cc1
",2.5721,0.442671213175,2.2975445330788435
"C[NH2+][C@H]1CCCN(Cc2cnn(C)c2C)C1
",-0.11388,0.800106722472,3.8796730847292302
"Cc1ccsc1[C@H]1C[C@H]1C(=O)Nc1ccc(Br)nc1C
",4.26464,0.805534421594,3.392754016212068
"C/[NH+]=C(/NCc1ccc(N2C[C@H](C)O[C@H](C)C2)[nH+]c1)N[C@@H]1C[C@H]1C
",-0.7317,0.524518601825,5.288050973024736
"C[C@@]1(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CC1(Cl)Cl
",2.8331,0.7390513580310001,2.773128663370916
"O=Cc1ccc(F)c([N+](=O)[O-])c1
",1.5464,0.386526670601,2.064937715253992
"CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CCc3ccccc32)cc1
",3.974,0.584269480209,2.761455900395882
"Cc1nc(S(=O)(=O)Oc2ccc3ccccc3c2C=O)cn1C
",2.46192,0.5419382860540001,2.602675109512294
"CCN(CC)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1
",3.8231,0.744737493218,2.752244343392672
"C[NH+](C)CCN(C(=O)c1ccsc1)c1ccccc1
",1.5394,0.887645156721,3.135923302498876
"COCCn1c(N)c(C(=O)C[NH+](C)[C@H]2CCC[C@@H](C)C2)c(=O)[nH]c1=O
",-0.9587,0.574064238802,4.4103544368388885
"CNC(=O)[C@H]1CCCCN1c1nc(Br)cs1
",2.0105,0.913457710002,3.1051561616523053
"Cc1nn(Cc2ccccc2)c(Cl)c1CN[C@@H]1CC[C@@H]([NH+](C)C)C1
",2.04842,0.8422095809360001,3.8488891566787817
"COC(=O)c1cncc(N2CCC(CC[NH3+])CC2)n1
",0.1116,0.802134818687,2.96869509737067
"CCOC(=O)CCCNC(=O)C1CCCCCC1
",2.4163,0.450345637594,1.7733122585710994
"Cc1nc2sccc2c(=O)n1NC(=O)Cc1ccon1
",1.06722,0.789328769884,2.897471260978481
"CCOC(=O)C1=C(C)[C@H](S(=O)(=O)[N-]c2cccc(C)c2)C(C)=N1
",3.01022,0.7657463788400001,4.130476342652497
"COc1cccc(C(=O)N[C@H]2CCN(c3ccccc3F)C2=O)c1F
",2.5087,0.924248446892,2.6284419994036927
"OC/C=C(\Cl)c1ccc(Cl)cc1Cl
",3.5654,0.813502449869,2.5571786511077264
"Cc1sc(N2CCCCC2)[s+]c1SCC(=O)[O-]
",2.23142,0.631195920968,4.045849274148249
"Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1
",3.11294,0.8902611985590001,2.298560726980384
"COc1ccc2c(c1)[C@@H]([NH2+]Cc1nc(C)sc1C)CCCO2
",2.7458400000000003,0.937500647023,3.7833934610731474
"COc1ncccc1CNC(=O)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.8181,0.676524935951,2.512547967668622
"C[C@H](N[C@@H]1N=NC(=O)NC1=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl
",1.4497,0.54058071514,3.779474821014445
"CC1(C)[C@@H](CC#N)C[C@H]1C(=O)/C=C/c1ccc(Cl)cc1
",4.49828,0.731816564343,3.522609001227053
"CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[NH+]12
",1.5905200000000002,0.4675173086860001,4.630278064598713
"C[C@@H](NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2F)c1)c1ccccc1
",4.4435,0.5098439674090001,2.3499713118023444
"O=C([O-])c1cccc(-c2cc(NCc3ccccn3)nc3[nH]ccc23)c1
",2.6005,0.579225465318,2.7373954813664945
"CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2
",3.19434,0.908761834284,2.5182880481386896
"C[C@H](NC(=O)CN1C(=O)CC2(CCCC2)C1=O)c1ccccc1
",2.1831,0.869019246604,3.0685291100788232
"C[C@H]1CCC[C@@H](C[NH3+])N1C(=O)NC1CCCC1
",1.1235,0.7560861938529999,3.7033421652985496
"C[C@H](CNC(=O)N[C@H]1CCC[C@@H]1CO)Oc1ccccc1F
",2.0532,0.7564016163580001,3.2070156032438364
"CN(C)S(=O)(=O)c1ccc2c(c1)c(C(N)=O)cn2C
",0.5275,0.907608183783,2.209812020447595
"O=C(C[NH+](Cc1ccc([N+](=O)[O-])o1)C[C@H]1CCCO1)N1CCCC1
",0.3741,0.585753242352,4.220058889120254
"O=C(Cc1ccccc1)NCc1nnc2n1CCN([C@@H]1CCSC1)CC2
",1.5006,0.871359759016,2.976081011931472
"Cc1c(Cl)cccc1Nc1ncnc(NC[C@@H]2CCCO2)c1N
",3.35512,0.763084214176,2.7985330536834034
"CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1
",2.80382,0.482771193562,2.4209073045261142
"Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)Nc1ccccc1C(N)=O
",3.57084,0.797877052141,2.4722490110040507
"CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(C)c2)cc1
",3.03322,0.904850495572,1.9143815312155912
"COc1ccc(NC(=O)C(=O)N2CCC[C@H]2c2ccccc2)cc1OC
",3.006,0.848309090613,2.407162913813373
"C[C@H](NC(=O)NNC(=O)Cc1ccncc1)C1CCCCC1
",1.9233,0.747577166034,2.6957011533808415
"CCOC(=O)c1ccc(NC(=O)c2cn(C)c3c(F)cccc3c2=O)cc1
",3.1066,0.7089433548399999,2.0981308849149443
"O=[N+]([O-])/C(c1ccc(Br)cc1)=[N+](/[O-])O
",1.3719,0.208515691852,2.9934448268563787
"CCC1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4)o3)C(=O)N=C2S1
",3.97577,0.819611031091,2.708591620792028
"CCCc1nc(C(=O)NCc2cccc(C(N)=O)c2)n[nH]1
",0.7861,0.740166377439,2.3284402306016614
"O=C([O-])CNC(=O)OCC1=Cc2ccccc2S1(=O)=O
",-0.7091,0.819819887706,3.2402162149718574
"O=C([C@H]1CN(C(=O)CCc2nc(-c3ccccc3)no2)c2ccccc2O1)N1CCOCC1
",2.3222,0.591606396009,2.8867840845966217
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)CC(=O)N(C)c1ccccc1
",1.42642,0.911898090241,4.113200016407288
"O=C1CCc2cc(Br)c(O)cc2O1
",2.0063,0.562399667929,2.686293596162674
"Cc1cc(F)cc(S(=O)(=O)N2CCC(N3CCO[C@H](C)C3)CC2)c1
",2.00792,0.835500475407,2.8699755993640266
"CC(=O)c1ccc(N2CCN(C(=O)CSc3ncn[nH]3)CC2)c(F)c1
",1.5873,0.647398169385,2.338363912232982
"CC(C)[C@@H](O)CCNC(=O)c1cc2ccccc2cc1O
",2.6822,0.788318845384,2.5081352855159835
"Cn1ncnc1CCNS(=O)(=O)c1cccc(C#N)c1
",0.20778,0.8692885268420001,2.395168542644185
"CCCN(CC1CC1)C(=O)NC1CC[NH+](C)CC1
",0.4951,0.751094078395,3.700914502914991
"Cc1ccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccccc3)CC2)s1
",3.00402,0.7525182242239999,2.0250124416466133
"Cc1ccc(N2NC(=O)/C(=C\c3cc(Br)ccc3O)C2=O)cc1C
",3.23294,0.604586971733,2.402793643150856
"N#C/C(=C\c1c[nH]nc1-c1ccc(Cl)cc1)C(=O)NCc1ccco1
",3.5464800000000003,0.529109616042,2.7294820054074123
"Cc1noc(C)c1C[C@H](C)NC(=O)c1cccc(-c2noc(C3CC3)n2)c1
",3.5798400000000004,0.6988604032719999,2.853428223040781
"C[C@H]1CCC[C@@H](C)C1NC(=O)Nc1ccc(CNS(C)(=O)=O)cc1
",2.682,0.7572607339409999,3.1822074772972675
"COc1ccccc1CCNC(=O)[C@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O
",2.1162,0.669995006791,2.7953461014291427
"COc1cc([C@H]2CN3C(=O)CNC(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C
",3.2828,0.650296049925,3.5230604027770074
"C=CCc1ccccc1Oc1nc(C2CC2)ns1
",3.9363,0.7362037541850001,2.6324405739209085
"C[C@@H]1C=C(C[NH+]2CCC(c3cc(=O)[nH]cn3)CC2)[C@@H](C)N1c1cccnc1
",1.1508,0.8071223563680001,4.94974119026643
"CC(=O)NCc1ccc(-c2csc(-c3ccc(C)cc3C)n2)o1
",4.32304,0.7441731954109999,2.2811771694235383
"C/C(=N/Nc1ccc(C(=O)[O-])cc1)c1ccc(-n2cncn2)cc1
",1.4669,0.572769502281,2.568516416030153
"O=S(=O)(NCCSc1nccn1-c1ccc(Br)cc1)c1ccccc1
",3.7054,0.438853149329,2.163339697715104
"CC(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2C)c1
",2.98762,0.77334747956,2.2845210219214813
"Cc1cc(C)cc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1
",3.79934,0.731009632489,2.0789446294779648
"O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",3.6439,0.486352315314,2.6308465709152067
"C[C@H]1CCN(C(=O)CC2(O)CCCC2)[C@@H]2CCCC[C@H]12
",3.1088,0.832698684655,3.6047988603070777
"CNc1cc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H]([NH3+])C2)ccn1
",0.982,0.889533389508,3.485018342199144
"CCOC(=O)c1c(/N=C/c2ccc(C)o2)sc2c1CCC2
",4.0655199999999985,0.608571394885,2.585792081970631
"S=C(c1ccc(Br)cc1)N1CCCCC1
",3.6105,0.7063180868350001,1.9186154086071363
"CCOC(=O)c1c(C)nsc1NC(=O)c1csc(C)c1C
",3.55886,0.8522192155130001,2.5817075880435048
"Cc1cccc(C(C)(C)[NH2+]Cc2ccc(-c3cccnc3)o2)c1
",3.64872,0.7609625269689999,3.0167866261206875
"O=C(CSc1ccccc1C(=O)N1CCN(C(=O)C2CC2)CC1)Nc1ccc(F)cc1
",3.2509,0.6877520485070001,2.0518288784275733
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2cccc(C(N)=O)c2)C1
",-0.3072,0.599988736004,3.7405165583549045
"CN(CC(C)(CO)CO)c1ccc2nnc(C3CC3)n2n1
",0.4288,0.819382871154,3.148029562076731
"C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3N2)C[C@H]1C
",2.1376,0.823550192667,3.4015184004098176
"CN(Cc1cc(Cl)cn1C)C(=O)NCc1ccnc(OC2CCC2)c1
",3.3464,0.84097097561,2.7454360713414765
"Cn1c(=O)c2cc(Br)c3c(=O)n(C)c(=O)c4cc(Br)c(c1=O)c2c43
",1.6646,0.383936541094,2.9057958593923896
"O=C(N[C@H]1CCCC[C@H]1OC1CCCC1)N1CCC[C@H](CO)C1
",2.6707,0.8323002299339999,3.3805270858802885
"Cc1cc(Br)ccc1NC(=O)Nc1cnn(CC(F)F)c1
",3.86312,0.843159617894,2.33818234722262
"Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(OCc2ccccc2F)CC1
",3.74202,0.708219197886,2.4923063262104908
"COc1cccc(C[NH+]2CC[C@@H](C)[C@@H](n3ccnc3)C2)c1OC(C)C
",2.3449,0.8753816069050001,4.47689573121146
"CCc1cc(Sc2nnc(N(C)C)s2)nc(-c2ccccn2)n1
",3.1697,0.649150907868,2.765399213533275
"O[C@@H](C[C@H]1CCCCC[NH2+]1)c1ccc2ccccc2c1
",2.7693,0.87880331691,3.7880596969719855
"CNC(=O)c1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1
",3.3198,0.741195486295,2.0430742047573567
"CCCN[C@]1(C#N)CCC[C@@H]([NH+](C)C[C@@H]2CCCN2C)C1
",0.79988,0.7736138314990001,4.920034943254661
"O[C@H](c1c(F)cccc1Cl)[C@H]1CCOC2(CCCC2)C1
",4.2519,0.848390854816,3.914573801995511
"CC[NH2+][C@H]([C@@H]1CC[C@H](C)[C@H](C)C1)C(C)(C)N1CCOCC1
",2.1214,0.8452591117270001,4.639550629088409
"C[C@@](O)(CNC(=O)CSCc1ccccc1)C1CC1
",2.197,0.806587556818,2.6255694309895947
"Cc1cc([C@@H](C)[NH2+]Cc2cnn(-c3ccc(F)cc3)c2)c(C)s1
",3.51434,0.745620935346,3.613378465194968
"CC1(C)CCC[NH+]1CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1
",1.1829,0.918378741133,4.143548374183307
"CN(CC[NH+](C)C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1
",-0.4959,0.785467348127,3.752577966567654
"CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2nc(-c3ccccc3)nn21
",2.8658,0.6830782826170001,2.9762730087444162
"COc1ccc(C[C@]2(C)NC(=O)N(CC(C)C)C2=O)cc1
",2.2042,0.848217241689,2.588618756128856
"CCC[C@@H](C[NH3+])[C@H](O)c1sccc1CC
",2.0021,0.772383155608,4.3170713664270135
"Cc1ccc(-n2nncc2CN2CC[NH2+]CC2)cc1
",-0.04528,0.864847635027,3.418478888579463
"CC(=O)Nc1cc(NCc2cccc3cn[nH]c23)ccc1C
",3.44182,0.675573351527,2.2110442363076355
"CCc1cccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)c1
",2.4583,0.567971697348,2.3439533761033378
"Cc1cc(Br)cc(C)c1NC(=O)c1ccc(F)c(F)c1F
",4.73554,0.738496846186,2.1176636753772247
"C[C@H](C(=O)Nc1ccccc1Cl)[C@@H]1Sc2ccccc2NC1=O
",4.0276,0.850123022075,3.0010234037691053
"C=CCN(Cc1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N(CC)C1
",3.1131,0.740265570764,2.7949986131239597
"CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC
",2.2528,0.657144489672,1.9428925879559864
"CCc1ccccc1OCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
",2.6863,0.478403797333,2.061903618469657
"CCOc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
",4.668,0.470450618113,1.986793088682248
"C[C@H]([NH2+]C[C@@]1(O)CCOC1)c1ccccc1OCc1ccccc1
",2.0414,0.8215629263869999,3.6242204753600986
"CN1CC[C@@H](N[C@@H]2CCOc3c2ccc(Cl)c3Cl)C1=O
",2.6373,0.909039691878,3.4868287414867947
"Cc1nnc(CN(C)Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)o1
",4.45822,0.605434823868,2.5553733566284738
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)COc3cc(C)ccc3C)C2)c1
",2.91914,0.708875543642,2.820825902826422
"Cc1noc2nc(C3CC3)cc(C(=O)N(C)[C@@H](C)CC(C)C)c12
",3.91522,0.811014304681,3.0814381292529944
"CSc1ccc(O[C@@H](C)C(=O)Nc2cc(F)ccc2C)cc1
",4.26202,0.8028381224619999,2.2805078909056107
"O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1
",1.7883,0.506463761068,2.419330082330489
"N#Cc1csc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1
",4.04398,0.7475226523299999,2.433077203340602
"Cc1ccccc1[C@H]1C[C@@H](C)[NH+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C1
",0.08062000000000001,0.825799776474,5.13895458888384
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(C(N)=[NH2+])cc1F
",-1.4541,0.484427750206,5.299017541625759
"COc1cc(/C=c2\c(=O)nc3sc(=C(C)C)[nH]n-3c2=N)ccc1OCc1ccccc1Cl
",2.79967,0.467786229352,3.0208094347036303
"CS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2)[NH+]2CCCC2)c([N+](=O)[O-])c1
",1.8302,0.559453593904,3.768695429518513
"Cc1cc2nc(COc3ccc(NC(=O)CC(C)C)cc3)cc(=O)n2o1
",3.15952,0.723689886459,2.4414676348798885
"COC(=O)[C@@H]1C[C@H](O)C[NH+]1Cc1cc(C)c(OC)c(C)c1
",0.00314,0.789807694682,4.549331543647406
"Cn1c(SCc2cccnc2)nnc1[C@H]1CCCN(C(=O)N2CCCC2)C1
",2.8976,0.749864666219,2.8942650600212545
"C/C(=N/OCc1cccc(Br)c1C)c1cnn(C)c1
",3.43182,0.625701591335,2.6448759391703813
"CN(C)c1oc(/C=N/c2ccc(O)c(C(=O)[O-])c2)cc1Br
",1.9278,0.854658125254,3.3953756042378376
"CC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cscn1
",2.7589,0.8900020227150001,2.896951490194592
"O=C(NCCn1c(C2CC2)n[nH]c1=S)c1ccc(-n2cccc2)nc1
",2.43379,0.6663000553790001,2.6510108515612583
"COc1ccc(C[NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)c2ccccc12
",2.3218,0.836093232043,3.957495674850671
"CCN(CC)C(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
",3.8867,0.881782416885,2.000890106566409
"CC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1
",1.6261,0.6225711421760001,4.349111617386911
"Brc1ccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)cc1
",4.6986,0.649424573954,2.5239144754433944
"CCc1ccc(C[C@@H]([NH3+])CSc2ccccc2C)nc1
",2.89772,0.823150600139,3.2692018622622125
"CCn1ccc2ccc(NC(=O)N[C@H]3CCCN(S(C)(=O)=O)C3)cc21
",2.2067,0.874838321182,2.801681120282815
"c1cc(C[NH+]2CC[C@@H](CN3CCOCC3)C2)n[nH]1
",-0.8533,0.767110138901,4.894280753039653
"Cc1cc(F)c([C@@H](O)C(C)(C)C)cc1F
",3.35272,0.7454464459469999,2.844610683650401
"Cc1ccsc1C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(N)=NC1=O
",3.24582,0.87498987375,3.596360097715195
"[NH3+][C@H]1CCC[C@H]([NH+]2CCCC2)C1
",-0.7818,0.541025791842,6.263946815195503
"CCOc1ccc([C@H]2CCC[NH2+]2)c2c1CCCC2
",2.3624,0.870964053187,3.8643942588851488
"COc1cc([C@@H]2CC[NH2+][C@@H]2C(=O)[O-])cc(OC)c1OC
",-1.1184,0.7780362873309999,4.1911390711571235
"Cc1csc(NC(=O)NC[C@H](CCO)c2ccccc2)n1
",2.73922,0.764019584536,2.651099768274605
"C[C@H]1C[C@H](c2ccccc2F)[NH+](C2CCSCC2)C1
",2.6871,0.86883792521,4.7336360643842115
"O=C(Nc1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccccc1
",4.6725,0.475416593665,1.8063662734251675
"Cc1cccc(NC(=S)C(=O)Nc2ccc(F)cc2C(F)(F)F)c1
",4.53092,0.586654088976,2.2369826264752253
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Cl)cc2)C1
",4.2589,0.790977924359,2.6403184683729397
"O=C(NNCCO)Nc1ccccc1
",0.305,0.421889375775,1.9392163549229071
"COCC[C@@]1(C)CC[NH2+]C[C@H]1c1cccc(C)c1
",2.08852,0.8708640555859999,4.249881054698776
"O=C(Nc1cccc(Br)c1)c1ccc([N+](=O)[O-])o1
",3.2026,0.6860081480079999,2.0224089644534526
"Cc1ccc(C(=O)OC[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1Cl
",3.89642,0.69968053817,2.556611562462022
"C[C@H](NC(=O)c1cc(Br)cn1C)c1ccc2c(c1)OCO2
",3.0073,0.915324066021,2.6937785036070685
"O=C(Nc1cccc2nsnc12)c1ccc(-n2cnnc2)cc1
",2.5243,0.625257900722,2.396508551254378
"CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(O)c(O)c(OC)c1
",2.6688,0.390016507833,3.466923410962126
"CN(C)C(=O)Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)cc1
",4.1189,0.835833966792,2.409593884812791
"C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(OC)cc1OC)C2
",4.0248,0.822953497552,3.8957832475821297
"CCc1nn(C)cc1NC(=O)c1ccc(Cl)nc1C
",2.5916200000000003,0.875818188295,2.534326458317416
"CCc1noc(CN(C)C(=O)c2c(Cl)ccc(Cl)c2Cl)n1
",3.8644,0.761939669808,2.4642363329827766
"N#Cc1c(NC(=O)CC[NH+]2CCC(NC(N)=O)CC2)sc2c1CCC2
",0.15267999999999998,0.613509439549,3.708228267595928
"CCC(=O)N1CCCN(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)CC1
",2.6797,0.916692324085,2.5407449658184666
"Cn1c(-c2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc2ccccc21
",4.0982,0.506565871645,2.289196376039204
"CCc1nc(C[NH2+][C@@H](c2ccccc2)C2CC2)cs1
",2.9202,0.853872847441,3.672505860597722
"CCc1nn(C)cc1C[NH2+]C[C@@H]1C[C@@]12CCCc1ccccc12
",2.3401,0.904618789304,4.689158381426962
"COC(=O)C1CCN(C(=O)c2cc(-c3csc(C)n3)cn2C)CC1
",2.48222,0.799648312983,2.441651862543406
"CCCOc1ccc(NCCN2CCc3ccccc32)cc1
",3.95,0.8084636332089999,1.913568564287349
"CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)NC(=S)N1
",2.1816,0.662935769521,2.8992244607163897
"CCOc1c(Br)cc(C[NH2+]C(C)(C)CC)cc1OC
",3.1084,0.82253908868,3.222263423162527
"COc1cccc(C(=O)N[C@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)cc2)c1O
",2.756,0.857367504882,3.0810858421524236
"Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(C(=O)CCCn3cc[nH+]c3)CC1)O2
",1.60622,0.702999208568,3.9502253059902883
"Cc1cc(Br)cnc1N1CC[C@@H](CCl)C1
",3.21762,0.765352646356,2.896463662250748
"C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C[C@H](O)Cn3cccn3)CC2)C1
",-1.051,0.7109283353020001,4.568935215501963
"COC1(OC)CN(c2ccc(OCC#N)cc2)C1
",1.39808,0.7448737309010001,2.6234040413765314
"CCOCCN(C)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
",2.7563,0.333888769428,2.3424751993795394
"CC(C)C[C@@H](CNC(=O)c1ccc([S@](C)=O)cc1)[NH+](C)C
",0.713,0.792729507453,4.002896401692361
"COc1cc2c(cc1OC)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2
",4.5413,0.50855075448,3.2837539825382143
"CC[C@@H](C)[C@H](NC(=O)c1cc(C)n(C(C)C)c1C)C(N)=O
",2.31564,0.8452784173610001,3.0095038192747783
"CCCCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@](O)(C(F)(F)F)C1
",3.2378,0.6345006760899999,3.1149357077848645
"C[C@H](C[NH2+]Cc1c[nH]nc1-c1ccccc1)Cn1cc[nH+]c1
",1.092,0.682452991257,4.906912108579489
"O=C(Oc1ccc2c(c1)OCO2)c1coc(Br)c1
",2.99,0.6237942958079999,2.4139083254001985
"COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C)c3)n2)cc1
",2.20582,0.659690442095,2.0941031629684077
"Cc1cc(NC(=O)c2ccc(Nc3cc[nH+]cc3)cc2)ccc1C(N)=O
",2.9039200000000003,0.656110855987,2.7878475767817488
"COc1ccc([C@H]2CCCN2C(=O)c2cccc(OC[C@H]3CCCO3)c2)c(OC)c1
",4.2389,0.65472584199,2.8981400671245647
"[NH3+][C@@H](c1nc[nH]n1)[C@@H]1CCO[C@]2(CCSC2)C1
",0.39,0.818569858996,5.859065640752478
"CC(=O)c1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
",4.1635,0.28694021579,2.063317266736984
"CSc1ccccc1NC(=O)CCCc1ccccc1
",4.3699,0.764755466662,1.6548805168768508
"CCc1cnc([C@@H](C)NC(=O)N(CC)CC(=O)NC(C)(C)C)s1
",2.7127,0.8320717102349999,3.116157597991553
"CCOC(=O)c1cnc2ccc(C#N)cn12
",1.38268,0.71714390121,2.5047484753483324
"CC[C@](C)(C[NH3+])[C@H](O)CCc1ccccc1
",1.6383,0.761392665534,3.5822978350301025
"CCOC(=O)CN(CC)Cc1cnc2ccc(C#N)cn12
",1.5909799999999998,0.7608497041150001,2.6831082879680235
"CC(=O)c1ccc(NC(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc1
",3.645,0.778678879078,1.8526552495545692
"Cc1cc(C(=O)Nc2ccccc2[C@@H](C)O)sc1Br
",4.124619999999998,0.849270562569,2.680024203792989
"CC(C)[C@H](OC(=O)CN(C)c1ccccc1)c1ccccn1
",3.4583,0.7495948346119999,2.7738663784783246
"CN(C(=O)c1cc2ccccc2n1C)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",2.6061,0.854129537114,3.2916874084270336
"Cc1ccc(-c2csc(N3CCC[C@H](c4nncn4C(C)C)C3)n2)cc1
",4.674919999999998,0.6421150532100001,2.9816433296137888
"Cc1ccc2c(c1C)[C@H](N[C@H]1CCCN(CC(F)(F)F)C1=O)CCO2
",3.26994,0.888802940778,3.5372097627784487
"Cc1nc2c(c(C)c1CC(=O)N(C)CC(F)(F)F)c(=O)[nH]n2C
",1.44164,0.935061625289,2.959605157589218
"Cc1nn(C)c2nc[nH]c(=O)c12
",-0.034980000000000004,0.6115612805089999,2.653958344624621
"Cc1ccc(-c2cc(C(=O)NNC(=O)c3ccco3)c3ccccc3n2)cc1
",3.87802,0.518135851035,2.022593869448988
"O=C1CC[NH+](Cc2cccn2-c2ccccn2)CCN1CCOc1ccc(F)cc1
",1.7076,0.651596528683,3.722383921839368
"O=C(NC[C@@H]1C[C@]12CCc1ccccc12)C1(c2ccccc2)CCOCC1
",3.7551,0.8742463273700001,3.790419231599989
"O=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccc(Br)cc2)c1
",4.5405,0.6972276903419999,1.8404859945493928
"Cc1ccc(C[C@@H]([NH3+])CC23CC4CC(CC(C4)C2)C3)cc1
",3.75452,0.846366958151,4.424151564946672
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC(OCc3ccccc3)CC2)C1
",2.2599,0.8965359965719999,3.769293267243726
"CC(C)(C)Nc1ccc(S(C)(=O)=O)cc1N
",1.8827,0.781576431954,2.227026899363341
"CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O
",3.89174,0.700533162116,2.7827017801718394
"COc1ccccc1[C@@H](NC(=O)N[C@@H](C)CSC)C(C)(C)C
",3.8331,0.809761819951,3.190307936733408
"Cc1nc[nH]c1C(=O)N1CCC2(CC1)C[C@@H](C(=O)[O-])N(C(=O)C1CC1)C2
",-0.29868,0.824775751637,4.195818323610071
"CC[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",-0.7659999999999999,0.5505047947730001,4.838641874986512
"COc1ccccc1NC(=O)CC(=O)Nc1cccc(SC)c1
",3.3844,0.616967669283,1.8407778794827097
"O=C(CC1=c2ccccc2=[NH+]C1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2)CC1
",0.2174,0.644777346604,3.174834573819832
"Cc1nc(CNC(=O)c2cc(Cl)c3c(c2)OCO3)sc1C
",3.0720400000000003,0.930982975668,2.403033450940644
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)C2CC2)CC1
",0.47374,0.742020210983,3.2922701551825853
"COCCNC(=S)NC1CCCCC1
",1.4296,0.555688689057,2.0252771241536767
"Cc1cccn2nc(NCCCC[NH+](C)C)nc12
",0.37432,0.742409477273,3.5574760594760786
"CC[C@]1(C)C[NH2+]CCN1Cc1cccc(O)c1
",0.9399,0.83040573228,4.0155619604522235
"COC(=O)N1CCc2c(sc(NC(=O)c3ccc(OC)cc3)c2C#N)C1
",3.00518,0.8860279226960001,2.2432646844057054
"CC[NH+](CC)C[C@H]1CCN(Cc2ccc(F)cc2Cl)C1
",2.2257,0.848490487618,3.660973536640467
"Cc1ccc2cc(COC(=O)COc3ccccc3F)c(Cl)nc2c1
",4.45792,0.476732801153,2.122863153836448
"Cc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1
",1.07712,0.6797245532699999,2.316674055507612
"CC(C)(C)[C@H]1CC[NH+](Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C[C@@H]1O
",2.5159,0.7009358447740001,3.96134160745
"O=C(c1ccc(-n2cnnn2)cc1)N(Cc1ccccc1)Cc1ccccc1
",3.5049,0.509941089625,1.9608032814559893
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl
",2.6634,0.36662672916,2.5155896587636324
"O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1C[C@@H]1CCCO1
",3.6102,0.587300792984,3.045281336161612
"O=C(Nc1cccc(C(=O)NC2CCCC2)c1)C1=CSCCO1
",2.9023,0.882140804474,2.3903758234904817
"COCCn1ccc2ccc(NC(=O)Cc3cccc(OC)c3)cc21
",3.4775,0.70177140468,2.028785851561258
"CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2C)c1
",3.83262,0.7831552994959999,2.332116887008393
"CCO[C@@H](C)c1nc(CNc2ccc(C)c(Cl)c2)cs1
",4.81452,0.7942744299369999,2.808656228948159
"Clc1ncc(CN2CCC[NH+]3CCC[C@@H]3C2)s1
",1.0495,0.880614899261,4.9083406268370116
"CC[C@@H](C)NC(=O)[C@H](C)NCc1sc(C)nc1C
",2.15274,0.8346723686399999,3.069043894065293
"C[NH+](C)CCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",-0.1313,0.440089936468,3.120580600329252
"CN(CCC(=O)NC(=N)O)C(c1ccccc1)c1ccccc1
",2.70687,0.564308159498,2.402463086583301
"CC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc23)CC1
",-0.6407,0.816069930619,4.270743324662424
"CCOC(=O)CNC(=O)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1
",1.2345,0.5694878715,2.3609145676653256
"COCCN(CC(=O)N(C)C)C(=O)c1cc2c(C)cc(C)cc2[nH]1
",1.96154,0.8847162881139999,2.428278957836172
"Cc1nn(CN2C[C@H](C)O[C@H](c3ccccc3)C2)c(C)c1[N+](=O)[O-]
",2.82764,0.632124388839,3.1998863438199985
"c1cnc(Nc2nc(-c3ccc4c(c3)OCCO4)n[nH]2)nc1
",1.7765,0.76525621909,2.553151329214728
"O=C(OCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)[C@@H]1CCS(=O)(=O)C1
",2.9735,0.60773550483,3.997436660921049
"Cc1ccccc1COc1ccccc1C(=O)NCC(=O)NC(C)(C)C
",3.2185200000000003,0.824052355233,1.921485258694428
"Cc1ccc([C@@H](C)[NH2+]CCCCn2cnnc2)c(C)c1
",1.99974,0.788401972018,3.883247206391768
"Cc1ccc([N+](=O)[O-])cc1NCc1cc(C)c(F)c(C)c1
",4.27126,0.64731219911,2.136148073873464
"Cc1cc(C)cc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)c1
",4.46018,0.394055136325,2.5136207310687912
"O=C(Nc1ccc(F)cc1F)Oc1ccc2ccccc2c1
",4.7289,0.709787428336,1.7958552253186255
"O=C(Nc1cccc(N2CCCCCC2)c1)NC1(CO)CCCC1
",3.4936,0.773437440567,2.239771485308701
"C[C@H](C1CC1)N(C)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1
",2.3895,0.8368114728899999,2.7100262185830197
"C[C@H]1CN(C(=O)c2cccc(NC(=O)c3cccs3)c2)C[C@H](C)O1
",3.2498,0.914736513847,2.759500242651633
"CC(C)c1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1
",1.0207,0.6492022633869999,4.3386016769618925
"CC1(C)CN(C(=O)NCC[NH+]2CCCCC2)CCS1
",0.5922,0.8117956495980001,4.265828430704005
"NC(=O)C1(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CCCC1
",1.8448,0.769803668471,2.7098286102790694
"COc1cccc(OCc2cc(C(=O)N(C)C(C)C)no2)c1
",2.7426,0.816461428553,2.204119574084613
"CC[NH+](CC)[C@H]1CCN(CC2(O)CCC(C)CC2)C1
",0.9266,0.7884963224930001,4.336439387448229
"COC(=O)c1cc(CO/N=C(\N)[C@@H](C)OC)c(C)s1
",1.66682,0.375115666545,3.3417239601452327
"C[NH+](C)C(C)(C)CNc1nccnc1C#N
",-0.31672,0.7556715012549999,3.8424375630048613
"CCCCc1cc(NC(=O)c2ccc(OC(C)C)nc2)[nH]n1
",3.1868,0.810835932395,2.611804746764921
"O=C(CSc1nnc2ccccn12)Nc1ccc(Cl)cc1C(F)(F)F
",4.1323,0.658612625064,2.2441696977151047
"CC(C)[C@H]1Nc2ccccc2C(=O)N1CC(=O)NCc1cccnc1
",2.2478,0.8788301155930001,2.8763324219389044
"Cc1ccn(C[C@H](C)NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)n1
",2.8601400000000003,0.572293143599,3.0847896808205792
"C[C@]1(C(=O)NC2CCCC2)CN(S(=O)(=O)c2ccccc2)CC(=O)N1c1ccc(Cl)cc1
",3.195,0.708383466365,2.876358659469142
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
",1.1995,0.537498499115,4.743260844916291
"NC(=O)CN1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1
",0.393,0.837644208459,2.5125285718639976
"Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1
",4.36722,0.4498362099600001,1.8421473359056095
"Cc1cccc(OCc2nn3c([C@H]4COc5ccccc5O4)nnc3s2)c1
",3.58572,0.52553422471,2.9817640327573813
"Cc1cc(C)c2c(CC(=O)NNC(=O)c3ccc(F)cc3)coc2c1
",3.19244,0.7088398382690001,2.195902005407412
"Cc1cc(C)nc(SCC(=O)Nc2c[n+](C)no2)n1
",0.63674,0.511504384255,2.8918051118844588
"CC(C)C[C@H]1COCCN1C(=O)NC[C@@H]1C[NH+](C)CCN1C
",-0.7284,0.7516969953779999,4.644780192594201
"CC(C)Cc1s/c(=N/C(=O)CCC(=O)Nc2nccs2)[nH]c1C(=O)[O-]
",0.9409,0.74856033308,3.4734218047385164
"O=C(CCCc1ccc(Br)s1)NCC1([O-])CCC1
",2.2325,0.8712648351379999,2.9878652721457595
"CC[C@H](C)[NH+](CC)CC1(CS)CC1
",1.3997,0.606576374595,5.340529813104829
"Cc1cccc(CNC(=O)CN2C[C@@H](C)C(=O)Nc3ccccc32)c1
",2.70602,0.8975598375830001,2.6454487816355456
"CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(CC)cc2)cc1
",3.94542,0.6037113758899999,3.1984099024215875
"CCOC(=O)c1ccc(C[NH+]2CCC(c3cnn(C)c3)CC2)o1
",1.1523,0.850986290906,3.7166614512955127
"C[C@@H](NC(=O)c1nc(N2CCOCC2)c2ccccc2n1)c1ccccc1
",2.9574,0.765554885447,2.5620204641108355
"COC(=O)CCC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1
",0.5379999999999999,0.747523829089,4.484221962879947
"COc1ccc(OC)c([C@H](C)NC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
",3.5033,0.552945882897,2.48311323234158
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nn2cnnc2)cc1
",0.5099199999999999,0.8954623793050001,2.9241637906387545
"COc1ccc(OCC(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)cc1
",3.1582,0.745324676746,2.609557375150761
"CC[NH+]1CCC[C@H]1CNC(=O)[C@@H]1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
",-0.14078,0.7463373839309999,4.5263142634244575
"CCn1c(=O)n(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
",3.54904,0.476067832107,2.378377165799458
"COc1ccc(OC(=O)Cc2ccc(F)c(F)c2)cc1
",3.1215,0.628132224627,1.728384751435394
"CCc1nn(C)cc1C(=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1
",2.9626,0.757848920335,3.0888696917113863
"O=C(C[S@@](=O)C/C=C/c1ccccc1)NNC(=O)c1ccc(F)cc1
",2.0488,0.778024771402,2.8581101034123595
"Cc1cc(C)cc(OC[C@@H]2N=[NH+]C(=S)N2NC(=O)Cc2ccccc2)c1
",1.41554,0.7637803760519999,3.612502414852873
"O=C(NC1CCCCC1)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1
",2.1026,0.796399116343,2.7602568824312907
"Cn1nccc1CNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",0.6515,0.885552066727,4.03470305957347
"C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CC2)C(C)(C)CO1
",2.1953,0.8379277330179999,3.264270662509837
"Cc1ccc(S(=O)(=O)Cc2csc(NC(=O)CCn3cnnn3)n2)cc1
",1.44072,0.652362531772,2.4876592191933917
"CCOc1ccc(CC(=O)N2[C@@H](C)COC[C@@H]2C)cc1
",2.2636,0.8489392232199999,2.8916542909373444
"CC[C@@H](NC(=O)c1c(O)cc(Cl)cc1Cl)C(=O)N1CCOCC1
",2.0662,0.8645074674500001,2.8196494372997862
"O=C(N[C@H](CO)c1ccco1)c1c(F)cc(F)cc1F
",2.1603,0.907584041204,2.842221104073033
"C=CCS(=O)(=O)NCCCO
",-0.5258,0.442514414922,2.8032326970399364
"CCc1ccc(CCNC(=O)N[C@@H]2CCC[C@@]2(C)CO)cc1
",2.6418,0.753803090288,3.1232597346894164
"CC[C@@H](c1ccc(F)cc1F)[NH+]1CCN(CC(=O)NC(=O)NC)CC1
",0.07200000000000001,0.719699966746,3.9387001264939943
"COc1c2c(cc3c1[C@@H](C/N=C/C1C(=O)N(c4ccc(Cl)cc4)C(=O)N=C1O)[NH+](C)CC3)OCO2
",1.9995,0.611241335474,4.8135663584742
"Cc1nnnn1-c1cccc(NC(=O)C(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)c1
",-0.76488,0.643763803565,4.4208468965761485
"C[C@@H]1[NH2+][C@H](C)CC[C@H]1NC(=O)[C@@H]1COc2ccccc21
",0.7816,0.8517376173119999,4.418808675889083
"C[C@@H]1CC[C@@H](C)N(C(=O)CNC(=O)c2c(F)cccc2Cl)C1
",2.8559,0.921369103435,2.9136297098755204
"COc1cc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@H]3[C@]2(C)CO)cc(OC)c1
",3.7613,0.643099648323,4.134231975846965
"COC(=O)[C@]1(C)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)C1
",2.8183,0.7790982836239999,2.9793478065542907
"C[C@H]1CN(c2ccccc2NC(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@H](C)O1
",1.6088,0.8548161742970001,3.280756059334042
"CCC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)C1
",2.3083,0.8923097259639999,3.027530784196681
"COc1ccc(NC(=O)[C@H]2CCO[C@H]2C)c(C)c1
",2.36712,0.894918669568,2.885560547911448
"C[C@@H](OCC1CC1)C(=O)NNc1cc(C#N)cc(Cl)n1
",1.86488,0.621563823233,3.1955598453317755
"CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
",2.7909,0.7636717534280001,1.9383016703400455
"COc1cc(-c2n[nH]cc2C[NH+]2CCCC[C@@H]2c2nccn2C)cc(OC)c1OC
",2.1461,0.623948642748,4.456735483816935
"CC(C)CCSC/C([O-])=N/S(=O)(=O)C1CCCC1
",1.7969,0.410300153218,3.498783714845919
"O=C(c1nc2ccccc2o1)N1CCC(c2nc3ccccc3s2)CC1
",4.4573,0.5047776220769999,2.2856792397134122
"Cc1noc(C)c1[C@H](C)C(=O)N1CCC[C@H]1c1noc(C2CC2)n1
",3.01904,0.847146369065,3.544591510295315
"C[C@@H]1CCC[C@H](NC(=O)NCCCOCC2CCOCC2)[C@@H]1C
",2.9436,0.7007749713439999,3.316414446281083
"C[C@H](C(=O)N(CC(F)(F)F)c1ccccn1)c1ccc2c(c1)OCCO2
",3.5518,0.81064879575,3.0266988406780677
"O=C(Cc1cccc(F)c1F)N1CC=C(c2cccs2)CC1
",3.8847,0.813130210486,2.4219255549889542
"C[C@@H](CS(C)(=O)=O)N(C)C(=O)N[C@H](c1ccccc1)c1ccccn1
",2.2455,0.8577434933020001,3.1238920370259415
"O=C(/C=C/c1cccs1)NCC#CCOc1ccc(F)cc1F
",3.2381,0.663127466631,2.607232080666142
"Cc1occc1C(=O)NCc1nc(-c2cccc(NC(=O)c3ccccn3)c2)oc1C
",4.1287400000000005,0.470370857445,2.3876032714502795
"COc1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1C
",1.31842,0.895801082177,2.528910214734152
"Cc1ccccc1OCCSCC(=O)N1CCC(C)CC1
",3.36552,0.7404161299600001,2.031032081970631
"C[C@H](NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)N1CCOCC1
",0.4904,0.887175248319,2.5585964281061155
"Cc1nc(Cc2nc(-c3ccc(NC(=O)C(C)C)cc3)cs2)cs1
",4.76032,0.6844560114749999,2.25656832435201
"CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N
",2.74112,0.91265086186,2.642639053990018
"CC(C)c1ccc(C(=O)N[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]1
",2.0717,0.823554527174,2.8286745793160843
"CCCCC(=O)Nc1ccc2sc(N(CC)CC)[nH+]c(=O)c2c1
",3.0505,0.8365554529170001,3.120465013358449
"Oc1ccc(Br)cc1C[NH+]1CCC(n2cncn2)CC1
",1.1662,0.894444106071,3.879446564622208
"CCOC(=O)c1ccc(NC(=S)Nc2ccc3c(c2)CCC3)cc1
",4.1609,0.621340594636,1.888600028070286
"COCCN1C(=O)N(C(C)C)C(=O)C12CC[NH+](Cc1cnn(C)c1)CC2
",-0.3434,0.726322899427,4.3394537142291725
"CC[NH2+][C@H](COC(C)C)Cc1cccnc1
",1.001,0.7593399968260001,3.854433084729228
"COc1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2)[NH+]2CCCC2)cc1
",1.7532,0.578657063286,3.5824639977923454
"Cc1nc(S(=O)(=O)Oc2ccccc2I)cn1C
",2.10082,0.6089296823129999,2.6712895233231557
"CC[C@](C)(NC(=O)Cc1cccc(F)c1)C(=O)[O-]
",0.403,0.842303677219,2.985280996911275
"CC[C@@H]1NC(=O)[C@H](C)N(Cc2nc(C(C)(C)C)cs2)C1=O
",2.0661,0.933579250617,3.5311084896044487
"O=C1C[C@H](C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2cc(F)ccc2N1
",1.0181,0.8509193813860001,2.812111961735868
"CC(C)CO[C@@H]1CC[C@](CO)([NH2+]C2CC2)C1
",0.6684,0.71421242634,4.781255177687445
"CCC(=O)Nc1ccc(NC(=O)Cc2cccc3ccccc23)cc1
",4.3695,0.6979495707019999,1.6883512361766435
"CCOC(=O)/C(C#N)=C/N[C@](C)(C#N)C1CC1
",1.23886,0.443548210223,3.5411973450676073
"O=C(CCCC1CCCC1)N1CCCN(C(=O)c2cccs2)CC1
",3.7831,0.7879716735969999,2.1324618149790293
"Cc1ccc(C(=O)Nc2cc(NC(=O)CS(C)(=O)=O)ccc2C)cc1
",2.53884,0.85541966142,1.8572421864028872
"CC[C@H](C)NC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
",4.5123,0.713008751032,2.1343025798462314
"C[C@H]1Sc2ccc(C(=O)OCc3cc(-c4ccco4)on3)cc2NC1=O
",3.7243,0.679499499074,3.077837175767634
"C[C@@H](c1cccc(O)c1)[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",0.4191,0.862156549035,6.001338536233617
"Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1F
",3.69302,0.632126334105,2.576302927833373
"CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1
",3.91242,0.356021883524,2.063275314867143
"COc1cccc([C@H](O)CNC(=O)N[C@H]2CCC[C@@H]2SC)c1
",2.3119,0.75199777016,3.3546156032438352
"O=S(=O)(Nc1ccc(Cl)cn1)c1cc(Cl)ccc1Cl
",3.8426,0.896249784798,1.9985415470748151
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@@H]1CCc2ccc(F)cc21
",3.47824,0.8905552725270001,3.2425244910472117
"Cc1ccc([C@@H](CNC(=O)C[C@H]2CCS(=O)(=O)C2)N2CCOCC2)o1
",0.90232,0.812541884163,3.3085933418448215
"CC(C)CCO[C@@H]1CCN(C(=O)Nc2cc(C#N)ccc2OC(C)C)C1
",4.01438,0.7694776709550001,2.8665979449984054
"Cc1ccccc1NC(=O)CCSc1nnc(-c2ccncc2)n1-c1ccccc1
",4.75862,0.421290948853,2.09262333343749
"C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1
",3.3509,0.644995976906,3.4369536426186253
"CN(C)c1ccc(/C=N/OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
",2.7599,0.334030838091,2.4777803020313747
"Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)[O-])ccc12
",1.14952,0.751501693644,3.306051886108468
"O=C(N[C@@H]1c2ccccc2C[C@H]1O)c1cccc(OCC(F)F)n1
",2.1136,0.881947456496,3.2401755820181477
"CC[C@H](C)n1nccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
",3.668,0.653300121626,2.7309810434907313
"CC(C)(C)NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
",1.1757,0.884622286216,2.8511376736535965
"C[C@@H](O)C[C@@H](C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
",2.7219,0.579936504099,2.9989575888654048
"C[C@@H]1CCC[C@@H](C)C1[NH2+]Cc1cn(C)nc1C(F)(F)F
",2.327,0.911856627254,4.430917019875072
"C[NH2+]CCn1ccnc1-c1ccccc1
",0.7433,0.792697015487,3.0104306712514686
"CC[C@@H](NC(=O)NCc1scnc1C)C(C)(C)c1ccccc1
",4.00712,0.810390539734,2.9946947669701154
"Cc1ccc2cc3c(nc2c1)Sc1nnc(C)n1N=C3
",2.78994,0.4940878573800001,3.247350543402048
"C[C@]1(C(=O)N2CCCc3ccccc32)CC1(Br)Br
",3.8619,0.663243396006,2.950865121715042
"Cc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc5c(c4)OCO5)C(=O)N=C3[O-])o2)c(C)c1
",3.60114,0.574582158841,2.9986783949741262
"O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(Cc2ccncc2)CC1
",2.7910000000000004,0.579491601454,2.2205612377058124
"CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nc2cc(S(N)(=O)=O)ccc21
",2.7460000000000004,0.532716175735,2.53719330875629
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1cccc(Cl)c1
",2.7305,0.8657743470810001,2.7287291126254964
"Cc1ccn2nc(NCCOC3CC[NH2+]CC3)nc2c1
",0.19202,0.784448305612,3.7350229661867433
"C/[NH+]=C(\NCc1cc(C#N)ccc1F)NCc1ccccc1Cl
",1.2965799999999998,0.590997107332,2.919878944571467
"C[C@H]1CCc2nc([S-])nc(C(F)(F)F)c2C1
",2.526,0.519368146791,3.945085535534238
"O=C1N[C@]2(Nc3cc(Cl)ccc31)C(=O)Nc1cc(F)c(Cl)cc12
",3.0929,0.674031543397,3.74007043404332
"CCc1nn2c(=O)cc(COC(=O)c3c(-c4c(F)cccc4Cl)noc3C)nc2s1
",3.82632,0.414327087953,2.73208502174918
"CCCCCCn1c([C@@H](C)Cl)nc2c(CC)nn(C)c21
",4.2123,0.544004989183,3.3051307544226844
"CC[C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)Cc1ncc(Cl)n1C
",1.2915,0.8655411861200001,3.4960999587310884
"COCCOCC(=O)N1C[C@@H]2CC[NH+](C)C[C@]2(C(=O)[O-])C1
",-3.2375,0.537122784375,5.000054802058685
"Nc1cccc(C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)c1
",-0.3068,0.583737798101,3.6938962402191393
"Cc1nccn1-c1ccc(CNC(=O)c2cccc(-n3cnnc3)c2)cc1
",2.69142,0.592403993088,2.3501205090629487
"CN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",3.4968,0.708075198979,2.2403133267745083
"CCc1ccc(CN(C)C(=O)COc2cc(C)ccc2C(N)=O)cc1
",2.69372,0.838447620069,1.9580886943706235
"CCC1(CC)C[NH+]([C@H](CCS(C)(=O)=O)C(=O)[O-])C1
",-1.7555,0.634910898062,4.738748262797562
"CC[NH2+][C@@H](c1ccc(C)s1)[C@@H](C)OC
",1.71582,0.799402560299,4.511583699514504
"Cc1ccc(C(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)cc1[N-]S(C)(=O)=O
",4.2613,0.762070378741,3.631041131811591
"Cc1cccc(OCCNC(=O)[C@@H](C)N2CCN(c3[nH+]ccn3C)CC2)c1
",0.8533200000000001,0.743786668293,3.467134527262875
"C=C(C)C[C@H]([NH2+]CC)c1ccc(F)cc1Cl
",3.0697,0.755592129447,3.942219703691662
"O=C(OCC(=O)N1CCc2ccccc21)c1ccsc1
",2.4942,0.813972119896,2.0996810473808267
"C[C@H](C[NH3+])[C@@H](C)N(C)Cc1cccc(Br)c1
",2.1474,0.886228446779,3.639962162563034
"C[NH+](C)[C@H](CNC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccco1
",2.059,0.716336956097,3.752233483459942
"C[C@]12CCC(=O)N1[C@@H](C(=O)Oc1ccc(Cl)cc1Br)CS2
",3.4619,0.5606485746159999,3.3706359147654954
"Cc1cc(S(=O)(=O)N2CC[C@@H](Cc3ccc(CO)cc3)C2)c(C)s1
",3.1105400000000003,0.874298082828,2.7465609036120178
"CCc1ccsc1C(=O)c1ccc2c(c1)C(=O)NCC2
",2.8274,0.8754491443250001,2.475204864217348
"COCCn1/c(=N/C(=O)COc2ccccc2)sc2cccc(OC)c21
",2.8641,0.634984351057,2.284274412540583
"O=C1C[C@@H](C(=O)N2CC[C@@H]3CCCC[C@@H]32)CN1c1ccc2c(c1)OCCO2
",2.6018,0.80073687057,3.2934982185744994
"Fc1cc(Br)ccc1COn1nnc2ccccc21
",2.9617,0.737143559626,2.3095395728951478
"O=C(CCc1ccccc1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
",5.6198,0.372451983149,2.1803589517921194
"Cc1ccc2cccc(OCCn3ccc4nc([O-])c(C#N)cc4c3=O)c2n1
",2.2774,0.546094479762,2.861026967739585
"Cc1cccc(NC(=O)CN2CCN(Cc3n[nH]c(=O)[nH]3)CC2)c1C
",0.47114,0.747695790446,2.390142677130056
"C[C@@H](CN(C)C(=O)C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
",3.4874,0.807200663257,2.655465795994143
"O=C(COC(=O)c1ccc(Cl)nc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.7051,0.547306017816,2.1050296494761973
"CNC(=O)C1(N(C)Cc2ccccc2)Cc2ccccc2C1
",2.402,0.939186064829,2.3704024780658792
"CCCCc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3OC)C2)cc1
",4.33782,0.7448830368420001,2.4092095445012016
"COc1cc(C(C)=O)ccc1OC(=O)/C=C/c1ccccc1
",3.5166,0.35810464187,1.8401384936631828
"Cc1ccc(NC(=O)[C@H](C)c2ccsc2)c(OC[C@@H]2CCCO2)c1
",4.35652,0.810620442088,3.058173939287477
"CCN(C(=O)c1cc(C)c(C#CCO)s1)C1CCCCC1
",3.19512,0.858397197844,2.876184689532561
"CCC(CC)NC(=O)c1ccc(OC(C)C)c(OC)c1
",3.4008,0.815243069431,1.8938388723145143
"Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)c1
",3.70632,0.8027750986,2.653382878911227
"COC(=O)CCCNC(=O)c1cc(F)ccc1Br
",2.2712,0.670599593891,1.8672348922399529
"COc1ccccc1CCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
",1.0573,0.7022696187999999,2.118586246220417
"CC(C)CC(=O)Nc1ccc(NC(=O)CNc2ccc(F)cc2)cc1
",3.8609,0.6919926788349999,1.7697688185942226
"CCNC(=O)CCCC(=O)Nc1cnc(Cl)c(C)c1
",2.28832,0.7884447860580001,2.1271803044712634
"CC(C)CN1CNC(=S)NC1
",0.3371,0.60214449794,3.2408618747587687
"O=C(CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1cccc2ccccc12
",2.1939,0.78936303808,3.348240090145973
"Cc1c(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C
",4.05892,0.434744105294,2.168185068043183
"C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+]1CCCN(CC(F)F)CC1
",0.9255,0.79741868942,4.6723891059006295
"O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
",2.5659,0.5762891145260001,3.368396263187712
"Brc1ccccc1[C@@H]1C[NH2+]CC[C@]12CCC[C@H](C1CC1)C2
",4.0864,0.797550371065,4.859015884892641
"Cc1cc(Br)ccc1NC(=O)CSc1n[nH]c(N/N=C/c2cccs2)n1
",4.1139199999999985,0.274746282415,2.598458412540584
"COc1ccc(C)cc1NC(=O)N1CCN(c2ccccc2)CC1
",3.35772,0.923299936502,1.7295819678696187
"C[C@H](Oc1ccc(F)c(F)c1)C(=O)N1CCC(NS(C)(=O)=O)CC1
",1.2723,0.8659419020260001,2.664316466625353
"CCc1ccc([C@H]2COCCN2S(=O)(=O)CCc2ccccc2)o1
",2.7878,0.799658380074,2.9807218280866348
"CC(C)(C)[C@H](NCc1csc(-c2ccc3c(c2)OCO3)n1)C(N)=O
",2.5284,0.866455357183,2.97588421015622
"Cc1ncc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)s1
",3.29922,0.905201436284,2.8430381500989768
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N1CCN(c2ccc(O)cc2)CC1
",0.0126,0.82968230707,3.6970815115824713
"Cc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)CCC3)c(Cl)n1
",2.78702,0.660646080888,2.23061085828866
"Cc1cc(CNC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)ccc1F
",2.34022,0.754576023671,2.3253116812444823
"CC[C@@H](C)C(=O)NCCc1c[nH]c2ccc(C)cc12
",3.18112,0.8373973186589999,2.4782986037036725
"N#CCCn1cc(/C=C/c2nc(-c3cnccn3)no2)c2ccccc21
",3.56538,0.536939276704,2.8049261927603646
"COc1ccc(Cl)c(NNC(=O)NCCNC(=O)C(C)C)c1
",1.7469,0.456512941985,2.2083325879559883
"COCc1ccc(C[NH+]2[C@@H](C)CCC[C@H]2C)o1
",1.7718,0.871546150333,4.708323685217735
"Cc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1
",4.7986,0.620352992393,2.056504383416442
"COc1ccc(OC)c(CCN2C(=O)c3cc4oc(C)cc4n3C[C@]2(C)C(=O)NC2CCCCC2)c1
",4.4660199999999985,0.502324125914,3.295576922464109
"C[C@@H](CC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1
",4.47048,0.7763290596510001,3.2353629329025577
"Cc1nccc(N2CCc3onc(C(c4ccccc4)c4ccccc4)c3C2)n1
",4.51592,0.496803297422,2.6437794116822264
"COc1ccc(NC(=S)N(Cc2ccncc2)C2CCCCC2)cc1
",4.6219,0.7570825308370001,2.09217894955915
"Cc1ncc(C(=O)N2CCNC[C@@H]2C(=O)Nc2ccc(F)cc2)c(C)n1
",1.28524,0.8741767987190001,2.7645683875695326
"Cc1ccc(CCC(=O)NCc2cc[nH]n2)cc1Cl
",2.62052,0.879870112325,2.516807917883492
"N#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1
",5.10166,0.34804074979500005,3.4432548959464486
"COc1ccc(NCc2cccc(O)c2)cc1OC(F)F
",3.6143,0.832625839461,1.9698553544608528
"CCc1cc(=O)n(CC(=O)Nc2cc(F)ccc2F)c(N2CCOCC2)n1
",1.5592,0.86244211483,2.361890131878507
"C[C@H]([NH3+])CC(=O)N1CC(C(=O)[O-])C1
",-2.7848,0.541986152989,4.2869330307183935
"C[C@H]1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)c2ccccc2S1
",3.3831,0.7412764397589999,2.906484560383019
"CC(C)[NH+](CC(=O)NNC(=O)c1ccccc1Cl)C[C@H]1C[C@@H]1C
",1.0503,0.688185819781,4.072781646822476
"C[C@@H](CC(=O)[O-])NC(=O)/C=C/c1cccnc1
",-0.2605,0.7344590720990001,3.1909032043147425
"O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1cccc(Cl)c1Cl
",4.5158,0.530473855346,2.0590070603524677
"CC(C)(C)C[C@@H](O)[C@@H](F)C(=O)[O-]
",-0.1285,0.673416120218,4.213604943274318
"Cc1ccc(OCCN(C)C(=O)C(=O)Nc2cc(C)ccc2F)cc1
",2.9184400000000004,0.841355453186,2.0558204669458746
"CCCCN(CC)c1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cc1
",3.1559,0.863884456371,2.9085011737395203
"CC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",2.2089,0.8523166971439999,2.426111666112961
"C[C@H]1OCC[C@H]1C(=O)N1CCC(O)(C(F)(F)F)CC1
",1.3272,0.797311789067,3.7575770156702943
"COc1ccc2nc(OC3CCN(C(=O)c4cn(C)nc4OC)CC3)sc2c1
",2.7306,0.649732218186,2.567381198508817
"CCOC(=O)CN[C@H]1CCC[C@H]1[C@@H]1CCCC[NH2+]1
",0.4237,0.715223370615,4.465147307475601
"Cc1ccc(/C=C/C([O-])=C2/COC(=O)C2=O)cc1
",0.74852,0.338132149259,2.9928249644534546
"CCC(C)(C)N(C)C(=O)c1cc(Cl)c2c(c1)OCCO2
",3.3718,0.8419439524250001,2.532569641545283
"C[NH+](C)CCNC(=O)c1cc(-c2cccc(Cl)c2)nc2ccccc12
",2.4295,0.738825145807,2.704444518950206
"COc1ccc(C)cc1[C@H](C)NC(=O)c1ccccc1C
",3.80304,0.898235426055,2.110079847850203
"Cc1sc2nc([C@@H](C)N[C@H](C)[C@@H](C)n3cccn3)[nH]c(=O)c2c1C
",3.09824,0.735585496418,3.7837158689056585
"CC(C)NC(=O)Cc1ccc(NC(=O)c2ccc3[nH]ccc3n2)cc1
",2.8823,0.664094912919,2.1359136413770745
"O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(O)cc1
",3.0981,0.354814787815,2.3168026041667615
"CCOC(=O)C1=C(C)[C@@H](C(=O)Nc2ccc(C)cc2)C(C)=N1
",2.86132,0.8628674177600001,2.9263525819522687
"O=C1CCCN1c1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1
",2.7175,0.823512427861,3.6864638229141713
"Cc1nccn1-c1cc(CNC(=O)CCN2C(=O)CSc3ccccc32)ccn1
",2.72092,0.6763643596719999,2.5393550314113345
"O=C(NC[C@@H]1Cc2ccccc2O1)N1CCc2sccc2C1
",2.8195,0.919761118164,2.8212915168635107
"COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCCCCC2)cc1
",2.5448,0.8356209528309999,1.947316071341476
"Cc1sc2ncnc(SC3CCS(=O)(=O)CC3)c2c1C
",2.97744,0.7854288047619999,2.8361042569299
"Cc1sc(C(=O)N[C@H](CO)c2ccccc2F)cc1[N+](=O)[O-]
",2.5672200000000003,0.651412623605,2.83484104349073
"O=C(CC[NH+]1CCCC1)NC[C@H]1CCCC[C@H]1O
",-0.2775,0.654774537863,4.496015861520915
"Cn1cc(C(=O)CSc2nncn2CCc2ccccn2)cn1
",1.6243,0.488524278173,2.559712218438817
"CN1N=C(c2ccc(Cl)cc2)/C(=N/Nc2ccccc2F)C1=N
",3.57397,0.824750002341,2.5202619031513493
"O=C(COc1ccccc1F)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12
",4.9808,0.439975248487,2.0862782930578856
"N#Cc1ccccc1CS(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
",2.40898,0.743354848412,2.7090619617358684
"Cc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1
",4.3654199999999985,0.664889697601,1.6873588735944482
"CC[NH2+]CCC1CCC(C)CC1
",1.7861,0.6239243836199999,3.5996026473806886
"CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1
",3.0715,0.516049505564,2.9714083849841018
"CC(C)(c1ccccc1)[C@@H](OC(=O)c1ccc(C(N)=O)cc1)C(F)(F)F
",3.851,0.792574663844,2.751147725218185
"COc1ncccc1C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1
",1.3971,0.736614258653,2.779560900502595
"Cc1ccc(-n2nc(C)c3c(C(=O)NCC[NH+]4CCCC4)cc(C)nc32)cc1
",1.75426,0.7163613242579999,3.324532160047279
"C[C@@]1(c2ccccc2F)NC(=O)N(Cc2cccc(C#N)c2)C1=O
",2.66458,0.8792716164740001,2.6181140609024887
"C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N1CCOCC1
",1.7872,0.923534095208,2.5254542695582067
"CC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1c[nH]c2cccc(F)c12
",3.9373,0.777006251615,2.5554599617793965
"Cc1cc(C)n(Cc2ccc(C(=O)N3CCN(CCS(C)(=O)=O)CC3)cc2)n1
",1.35064,0.734468284243,2.190166124544321
"O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Br)cc2)CC1
",4.4104,0.62174518389,2.377925169126464
"Cc1ccc(-n2cccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Cl
",2.87292,0.608245094803,2.5695942226019817
"COCCc1noc([C@H]2CCCN(Cc3c(C)[nH+]c4ccccn34)C2)n1
",2.01332,0.679064102782,3.8721457182777566
"COc1cc(/C=C/C(=O)c2cccc(C#N)c2)cc(OC)c1OC(F)F
",4.07298,0.530166421135,2.3328852586944304
"Cc1nnc2n1CCC[C@H]2NC(=O)NCC(C)(C)Cc1ccccc1
",2.98952,0.869141093095,3.0372344804437805
"C[C@@](CO)(NC(=O)Nc1cccc(C(F)(F)F)c1)C1CC1
",2.9879,0.792378763344,2.9370661968460343
"CCOC1CCN(C(=O)NCC(=O)NCc2ccco2)CC1
",1.1063,0.8349860934219999,2.243158522021922
"COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(F)cc2)cc1
",1.7712,0.8163007023309999,1.81009939671176
"Cc1nc2ccc(N[C@@H](C)C[C@H]3CCC[NH2+]3)cc2s1
",2.52102,0.899438706548,4.242970401108384
"C[C@@H](NC(=O)N[C@@H]1CCC[C@H]1C(N)=O)c1ccc(Cl)s1
",2.4157,0.7969337894249999,3.3764044547126715
"Cc1cc(NC(=O)CS[C@H](C)c2cccs2)n(C)n1
",3.22292,0.906740963452,3.035386847535313
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)Cc1c(F)cccc1F
",3.75042,0.626225807258,2.1972424453545063
"CCOC(=O)c1cnc2ccc(Cl)cc2c1NCc1ccccc1
",4.677,0.654839404063,1.9414843090067395
"O=C(NCc1ccc(O)cc1)N1CCOC[C@@H]1C1CC1
",1.7126,0.8901596717620001,2.721979999914037
"COC(=O)c1ccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)s1
",3.3153,0.80485241789,2.084015715814651
"Cc1ccc(NC(=O)N(C)C)c(C(=O)N(C)CCOc2ccccc2F)c1
",3.37862,0.828067122823,2.160896024208085
"COC(=O)C[C@H](C)NC(=O)c1ccnc2ccccc12
",1.9162,0.868431943394,2.3648103498272786
"c1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
",4.4371,0.327836708333,2.8037217490933024
"CCOC(=O)c1[nH]ncc1CN1CCC[C@H](c2nncn2C)C1
",1.0945,0.841326281129,3.120831655082004
"CS(=O)(=O)N1CC(C(=O)Nc2nc3ccc(Cl)cc3s2)C1
",1.7796,0.925845419827,2.2249845111204305
"COc1cc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)ccc1O
",1.9528,0.606219529775,3.110322708053156
"CC1=NC2=C(C(=O)CCC2)[C@H](c2cccnc2)C1C(=O)OCCc1ccccc1
",4.0489,0.6984964780940001,3.1844157797044934
"C[NH2+][C@H](c1cc(C(F)(F)F)ccc1F)C1CCOCC1
",2.5054,0.850082264052,3.6685243208562506
"COc1cc(OC)cc(N2C[C@H](C(=O)Nc3cccc(C)c3C)CC2=O)c1
",3.31224,0.8636220633380001,2.5068093404496867
"O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1
",4.4479,0.741389171348,2.1637936204321697
"O=C1Nc2ccccc2[C@@H]1Cc1ccc(OC(F)(F)F)cc1
",3.8636,0.904829117163,2.6219048400167875
"O=C(NCCc1nnc2ccccn12)c1ccc(C2CCCCC2)cc1
",3.7495,0.7416148707439999,2.146539779173949
"C[C@H](N[C@@H]1CC[NH+](C)[C@H](C)C1)c1ccccc1[N+](=O)[O-]
",1.311,0.651979170822,4.498853004192358
"COc1ccccc1-c1nnc(SCc2cc(=O)n3ccsc3n2)n1N
",2.0292,0.415620604314,2.5138657971559693
"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
",3.7096,0.763486252353,3.5106376098379792
"CCc1nn(C)cc1NC(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1
",2.2216,0.725770554766,4.262873100923558
"O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2)CC1
",2.1932,0.5987949615770001,2.8445606206756033
"COc1ccc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1C
",4.28482,0.476500225041,2.418232650685999
"COc1cccc(NC(=O)CO[C@@H]2CC[C@@H]([NH3+])C2)c1
",0.8133,0.840424602332,3.359437347495332
"CC(=O)N1CC[NH+](Cc2cnn(-c3ccccc3Cl)c2)C[C@@H](O)C1
",0.1336,0.8496459560709999,4.212542097855252
"COc1ccccc1OCCN(C)C(=O)c1c(C)c2ccccc2oc1=O
",3.2610200000000003,0.615417666785,2.171955516493892
"CCOC(=O)c1cccc(NC[C@H](O)c2ccco2)n1
",1.9968,0.7889440098430001,2.7749306072014828
"CC(C)C(=O)NCCNC(=O)/C=C/c1nc2ccccc2s1
",2.1979,0.635475245676,2.304578692174349
"Cn1c(CO)cnc1SCc1nnc2n(C)c(=O)c3ccccc3n12
",1.0993,0.558088246421,2.7121223087660247
"O=C1NC(=O)[C@@H](Cc2ccc(NC(=O)C3(c4ccccc4F)CC3)cc2)N1
",2.2465,0.710235175687,2.8043727574537383
"Cc1ccccc1CS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1
",3.43482,0.6975745660250001,2.3058789578361707
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)Cc1n[nH]c(=O)c2ccccc12
",2.3099,0.582718284347,2.337928912184029
"C[C@@H](CS(C)(=O)=O)NC(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",-1.2141,0.607241347005,4.784832193640412
"COc1ccccc1NC(=O)/C(C#N)=C\c1c(C)[nH]c2ccccc12
",4.0306,0.539334040595,2.2186414853640763
"COC(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C)c1
",2.57712,0.8516479341300001,1.6583170749429463
"CO[C@H]1CCC[NH+](CC2=Cc3cc(Br)ccc3OC2)C1
",1.9186,0.914777500991,4.5953412462234375
"C[C@@H]1CCC[C@@H](NC(=O)C(=O)[O-])[C@@H]1C
",-0.3228,0.607675357951,3.7240584531025807
"COc1ccccc1Nc1ncccc1C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1
",3.04192,0.565269158532,2.0908102206665227
"Cc1cc(C)n(C[C@@H]2CCCN2C(=O)Cn2nnc3ccccc32)n1
",1.93584,0.733082559174,2.8437754609421564
"Cc1cc(C)n(CCC(=O)Nc2ccc(N3CCCCC3)c(F)c2)c(=O)n1
",3.01834,0.866683074412,2.212298836331948
"C[NH+](Cc1cc2c(cc1O)OCO2)CC(C)(C)O
",-0.0935,0.7238378484550001,4.0967106476177095
"C=CCNC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O
",2.1868,0.7816068700319999,2.8191637243185603
"COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(C)(=O)=O)ccc21
",1.7856,0.551982505578,2.389305947162253
"COC(=O)C[C@@H](NC(=O)[C@@H](O)c1ccccc1)c1cccc(Cl)c1
",2.794,0.7829306498649999,2.7229876067361865
"O=[N+]([O-])c1cccc([C@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccccc2)c1
",4.1963,0.444597924675,2.8253921540435614
"COc1ccc2c(C)c(CC(=O)NCc3ccc(C)cc3)c(=O)oc2c1
",3.27734,0.7044169866519999,2.00023054320444
"O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1
",4.2168,0.467575915978,2.771119082214064
"CC(C)(C)OC(=O)N1CCC(OC(=O)[C@@H]2CCCc3sccc32)CC1
",4.1107,0.712292829483,3.034429032370728
"CNS(=O)(=O)c1ccc(NCc2ccnn2C)c(F)c1
",1.0794,0.8773918383980001,2.344078033153675
"CC(=O)N1CCN(Cc2cc(N[C@H](C)[C@H]3CCCO3)cc[nH+]2)CC1
",1.1442,0.889145202326,4.074507718551692
"Brc1ccccc1[C@@H]1C[NH2+]CC[C@]12CCSC2
",2.6231,0.8404474719580001,5.132016928525601
"CC[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1
",1.7027,0.7392680247579999,3.1494695186532016
"Cc1cccc(C)c1Oc1ncccc1CNC(=O)[C@@H]1CCC(=O)N1
",2.38554,0.8768364851530001,2.8003053363484387
"CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ncn(C)n1
",0.0256,0.816140959314,3.1612458480304517
"Cc1cccc(OCC(=O)NNC(=O)NC[C@@H]2CC[NH+](C3CC3)C2)c1
",-0.22858,0.554639434588,4.035740687456953
"O=C(Nc1ccccc1C(=O)N/N=C\c1ccccc1O)c1cccs1
",3.4699,0.467180913992,2.085271951002122
"CCn1nc(C(=O)[O-])c2c1CCN(C(=O)[C@H](c1ccccc1F)N(C)C)C2
",0.5932,0.780867668955,3.394764583692932
"COc1cccc(C[S@@](=O)Cc2ccc(Cl)cc2Cl)c1
",4.4509,0.774980533107,2.5867913937833245
"C#CCN1C(=O)N=C(N)[C@@H]1c1ccc(OC)cc1OC
",1.1709,0.845786069254,3.308977467709397
"COc1cc[nH+]c(NCc2ncc(-c3ccccc3)s2)c1
",3.2449,0.773771929536,3.2268599976033863
"O=C(c1csc(Cc2ccccc2)n1)N1CC=C[C@@H]1CO
",2.1068,0.883424385705,3.0360957455759934
"COC(=O)[C@H](C)N1CCN(C(=O)c2cccc(OC)c2)CC1
",1.0145,0.788124809876,2.288661232645838
"C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C\c1ccco1
",3.3508,0.418438947361,3.148474714229174
"Cc1oc(-c2cccs2)nc1CS(=O)(=O)c1nncn1C
",1.81392,0.731766631785,2.834512460067112
"COc1ccc(/C(N)=N/OCc2coc(-c3cccc(F)c3)n2)c(OC)c1
",3.335,0.38193746794,2.473133354445414
"O=c1cc(CN(Cc2cccc(F)c2)C[C@@H]2CCCO2)[nH+]c2sccn12
",2.4954,0.66536472419,3.7961285118000228
"O=C(CCNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCCO2
",0.2727,0.686787796218,2.7490300655805253
"NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)c1
",2.3564,0.8698898328970001,2.7992840476087477
"C[S@@](=O)(=NC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
",4.1369,0.7147951287909999,3.1235222307126915
"Cn1ccnc1COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
",2.9186,0.5979909421490001,2.2634235869521793
"COc1cccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1
",3.4172,0.425208409935,2.4017574633258216
"CNc1cc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)ccn1
",1.4172,0.833498835266,5.090438405059695
"CC1(C)CSC[C@](C[NH3+])([NH2+]CC2CC2)C1
",0.1036,0.7259091219220001,5.566266583719523
"CN1C(=O)C[C@@H](C(=O)NCc2ccccc2)[C@@H]1c1cccs1
",2.5839,0.9404545388200002,2.9162406988865097
"O=C(N[C@@H](Cc1ccccc1)C1CC1)c1cccnc1
",2.8327,0.8975960692049999,2.3414262933664998
"CCN[C@](C)(C(=O)OC)c1ccc(F)c(F)c1
",1.9625,0.825995797137,2.7496650373752995
"O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)c1c(F)cccc1F
",3.2183,0.877045782474,1.9286282420624143
"Cc1cc(NC(=O)C(=O)NCCc2ccc(N(C)C)cc2)n(C)n1
",1.09192,0.815714785675,2.216042594199809
"O=C(Nc1cccc(COc2ccccc2Cl)c1)c1cc2nc([O-])[nH]c(=O)n2c1
",2.5809,0.5245862440860001,2.713161677777018
"CCOc1ccc2c(C(=O)Nc3ccnn3[C@@H](C)c3ccccc3)cc(=O)oc2c1
",4.2498,0.466870340043,2.8118454399723976
"CC[C@](C)(c1ccccc1)[C@@](C)(O)c1ccccc1
",4.262,0.82881510632,2.8557326547038464
"OCC[NH+](CCO)C[C@H]1C[C@H]2C=C[C@@H]1C2
",-0.9319,0.5225192945220001,6.029213055191863
"[NH3+][C@H](Cc1ccccc1)c1cc2ccccc2[nH]1
",2.6936,0.7001771227660001,2.9617138524990825
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1cn2ccccc2n1
",0.81162,0.649347363275,2.7585594270157308
"CC[C@H](C)[C@](C)(O)C[NH2+]Cc1sc(C)nc1C
",1.62044,0.820462954026,4.588428319144704
"Fc1ccc(Cn2nnc(-c3ccc(Br)cc3)n2)cc1
",3.29,0.7260924931999999,1.9381966972482016
"C[C@@H]1C[C@H]1NC(=O)NCc1ccc(F)cc1C(F)(F)F
",3.0521,0.815880016585,2.9481327431455124
"COc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1
",5.5994,0.429183366553,1.965578505010104
"Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc3c(cc21)OCO3
",2.8160000000000003,0.471227568458,2.586439571305478
"CCC[NH+]1CCC[C@@H]1C(=O)NCc1cc[nH+]c(N2CCO[C@H](C)C2)c1
",-0.2007,0.7731340539399999,5.370030454938437
"CCCc1noc(CNc2ccc3c(c2)OCCO3)n1
",2.4054,0.903477129241,2.2887640352871355
"COc1ccc([C@H](CNC(=O)[C@H](C)n2cncn2)N2CCOCC2)cc1
",1.0374,0.8063867280979999,3.0338016883062715
"C[C@H](C(=O)[O-])S(=O)(=O)Cc1ccc(O)cc1
",-0.5546,0.796058881276,3.0737537440698888
"N#CCCN(C(=O)c1n[nH]c(C2CC2)n1)C1CC1
",1.20038,0.854437154861,2.9254828106072988
"O=C(NCCCCn1cnnc1)[C@@H]1CCCN1C(=O)c1cccs1
",1.5408,0.777817478701,2.9509534573269605
"C[C@H]1CCC[C@@H](C)N1C(=O)C1CCC(NC(=O)C2CCCC2)CC1
",3.6411,0.8339691444089999,2.99595182636204
"CCC[C@@H](NC(=O)[C@@H]1CCN(C(C)=O)C1)C(=O)OC
",0.3127,0.7464780783789999,2.7499353867110177
"C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
",3.6268,0.793232082694,2.80065182988486
"Cc1ccccc1OCCCSCc1nncn1C
",2.82582,0.7246965067560001,2.346229363104936
"Cc1ncccc1N1C(=O)[C@H](C2CC2)NC(=O)[C@H]1C
",1.0199200000000002,0.874202792746,3.3135455328996706
"COc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)c(F)c1
",3.1151,0.672889698971,1.9418708370156423
"CSC[C@H](C)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
",3.3654,0.815802149117,2.9957139142598823
"Cc1cccc(C)c1OCC(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C
",3.35422,0.66062720148,2.870626603607583
"Cc1cccc(-c2ccccc2C(=O)N2CC[C@H](O)C[C@@H]2C(=O)[O-])c1
",1.37742,0.926451871268,3.1305428635906805
"Cc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)cc1C
",4.67124,0.539259740319,2.2070610062011227
"O=C([O-])c1ccc(Cn2ccnc2C[NH2+]C2CC2)cc1
",-0.4793,0.800996386168,3.5577020302092515
"CCC[C@]1(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)CCC[NH2+]C1
",-1.4562,0.6632977281660001,5.012323295517302
"Cc1ccc(CC(=O)Nc2nc(C[NH+]3CCCCCC3)cs2)cc1O
",2.2972200000000003,0.76773935276,3.398070466945873
"C#CCN1CC(=O)N(c2ccc(Cl)cc2)C1=O
",1.7418,0.595413284841,2.455112408354468
"CC[C@H](C)n1ncc(C(=O)N(C)Cc2cc(Cl)cn2C)c1C1CC1
",3.9956,0.7637258507189999,3.4486052240218026
"CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1C
",3.38614,0.658219767419,2.5255494545615136
"C[C@H]1C[C@@H](C)C[NH+]([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1
",0.7348,0.7798815513959999,4.72297131874358
"Cc1ccc(OCCNc2ccc([N+](=O)[O-])nc2)cc1
",2.78912,0.494179003288,2.0710915038934608
"COc1ccc(-c2cc(=O)n(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)cc1
",4.5952,0.528284174594,2.3917087377058124
"C1Cc2nc(C[NH2+][C@H]3CCO[C@]4(CCSC4)C3)sc2C1
",1.7499,0.931118990924,5.318266757461098
"COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.1757,0.4705706871600001,2.8963774794873465
"Cc1nnc2n1CCC[C@H]2NC(=O)N(C)CCc1ccc(F)cc1
",2.44462,0.935549968911,2.9415831599772506
"CCc1ccsc1C(=O)[C@H](C#N)c1ccc(F)cc1F
",4.07878,0.766862809958,3.023066978198909
"CC(C)[C@@H](CO)N[C@H]1C[NH+]2CCC1CC2
",-0.73,0.601548929717,5.91250956044518
"Cc1ccc(N[C@H](C#N)CC(=O)N(C)C)cc1
",1.7774,0.8651595079819999,2.711354602592692
"Cc1ccc(CNC(=O)[C@@H](C)N[C@H](C)c2ccc3c(c2)OCO3)cc1
",3.0792200000000003,0.838088576994,2.7320043927657314
"CCNc1cc(CN2CCSC[C@@H]2C)ccc1[N+](=O)[O-]
",2.9639,0.661879121422,2.9653872729042017
"C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccoc2C)cc1
",3.90252,0.352533454868,2.2325833733975315
"NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ncc(-c2ccccc2)s1
",2.9757,0.7873337104610001,2.99514985901992
"Cc1noc(-c2cnc(NCCN3CCOCC3)nc2-c2ccco2)c1C
",2.75254,0.705554632105,2.7524546862781367
"CC[C@H](NC(=O)c1ccc(C)c(NC(C)=O)c1)c1cccc([N+](=O)[O-])c1
",3.74272,0.590935480077,2.4453945322140065
"O=C(NCC#CCOc1cccnc1)c1ccc2cc[nH]c2c1
",2.3751,0.727746041532,2.5238890942408023
"C=C(C(=O)N(CC)Cc1ccncc1)c1ccccc1
",3.1435,0.768301166372,2.2359238925574285
"Cn1cccc1[C@@H](O)CNC(=O)NCc1ccc(F)cc1
",1.6969999999999998,0.7909454752349999,2.68089923372441
"CCCCN(C)C(=O)COc1cc(C)nc(-c2ccc(Cl)cc2)n1
",3.74272,0.74305772035,2.202322126607699
"Cc1ccc(C(=O)N2Cc3nc4c(-c5ccccc5)c(C)nn4c(O)c3C2)c(=O)[nH]1
",2.56304,0.5361511351330001,2.8031176526476926
"COC(=O)c1ccc(C(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)cn1
",3.1629,0.862081615826,3.1740960504038664
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCl)C2)cc1
",1.41432,0.8005960128890001,2.2108377534333954
"CCSc1nccn1-c1cccc(F)c1
",3.1234,0.732723908547,2.121944567820016
"CCC[NH+](CCC)CC(=O)Nc1ccc(C)c(C)c1
",1.94684,0.778732092409,3.323581192045228
"COc1ccc(CC(=O)NCC2CCN(c3nsc4ccccc34)CC2)cc1OC
",3.8888,0.601960637819,2.3055254916241332
"N#CC1=C(N)N2C(=O)[C@@H](CC(=O)[O-])SC2=C(C#N)[C@H]1c1ccc(Cl)cc1
",0.95026,0.8297788489569999,3.905796730559792
"C[C@H]1CN(C(=O)C[C@@H](C)NC(=O)C2CCCCC2)C[C@@H](C)S1
",2.8139,0.8584115528759999,3.4189733830103415
"CCN(c1cc[nH+]c(C(=O)[O-])c1)S(=O)(=O)c1ccccc1
",0.0794,0.803087033898,3.4163131164533898
"O=C(NC[C@H]1CC=CCC1)C(=O)Nc1ccccc1SCC(F)(F)F
",3.752,0.456472881965,3.0489180433597376
"COCCn1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cn1
",2.6371,0.866391795615,2.2102128512013994
"CCc1ccc(NC(=O)c2nnc(CSc3nnnn3C3CC3)s2)cc1
",2.9665,0.616298149162,2.4816688740790447
"COc1ccc(CN2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)cc1OC(F)F
",2.3282,0.83696419748,4.305418583485331
"Cc1noc(C)c1COc1ccc(C[NH+](C)C[C@@H]2CCOC2)cc1
",1.92164,0.847062821404,3.900108387448012
"COc1cccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)c1
",3.4377,0.492900027762,2.2624231171913536
"O=C(c1ccc(Br)cc1)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1
",5.5773,0.589045303147,2.530077167334353
"COc1cc2nc3c4ccccc4n(CCN4C(=O)CCC4=O)c3nc2cc1OC
",2.9039,0.471611113833,2.4613722438294245
"O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)NC1CCCCCCC1
",4.6827,0.582620578679,2.1540225539827857
"C[C@H](O)C[C@H]1CCCN1C(=O)C[C@@H](C)CC(C)(C)C
",3.2107,0.819651491251,3.46490770074785
"Cc1nc2ccc(NC(=O)NCCS(=O)(=O)c3ccccc3)cc2o1
",2.73162,0.725611161586,2.1925132080076266
"C[C@H](C1=NC(=O)C2=C(c3cccs3)CSC2=N1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.9807,0.6425588585750001,3.6277730072952283
"Cc1ccc(CN2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1
",2.59392,0.798491483116,2.338828050911204
"CCc1ccccc1[C@@H]1C[NH+]=C(N)N1c1ccccc1C
",1.51402,0.903460760999,3.437305152889989
"c1ccc2c(N3CCOCC3)nnc(N3CCOCC3)c2c1
",1.3030000000000002,0.842619897712,2.2219135669769674
"CCC(C)(C)[C@@H]1CC[C@@H](C#N)[C@H]([NH+]2CCC(CO)CC2)C1
",2.01828,0.8370257145190001,5.062417401528181
"Cc1cccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3nnc(C)n3c2)c1
",3.88074,0.484536206495,2.3658168915024635
"Cc1nc2c3ccccc3nc(SCC(=O)N(C)[C@@H](C)CC(C)C)n2n1
",3.57102,0.477602915682,2.9522806373060977
"CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)cc2)s1
",3.0142,0.5857040772209999,2.188390212627608
"CC(C)CNC(=O)CCNC(=O)N1CCC2=c3ccccc3=[NH+][C@@H]2C1
",-1.5027,0.644532446128,3.774602627789392
"O=C(NCC(=O)N1CCN(Cc2ccccn2)CC1)NC1CCCCC1
",1.3577,0.841151518345,2.1252224044434183
"O=C(NN1Cc2ccccc2C1)c1cnn(-c2ccccc2)n1
",1.9279,0.8075974803720001,2.463468958494195
"Cc1ncccc1-c1nc(C2([NH3+])CCC(C)CC2)no1
",2.08732,0.912012259833,3.33829393304326
"Cc1ccc2oc(C(=O)NC[C@H](O)c3ccc(C(C)C)cc3)c(C)c2c1
",4.63644,0.6727858216249999,2.5928710219214803
"CC(C)Cc1ccc(/C=N/[C@H](C#N)C(=N)C#N)cc1
",2.73953,0.8127521039219999,3.3777958014261245
"CC[NH+](CC)[C@@H]1CCN(CC(=O)N(C)Cc2ccccc2C)C1
",0.95242,0.822577681038,3.661486593893192
"O=C(COC(=O)c1coc(-c2ccccc2)n1)NC1CCCCC1
",2.9473,0.845596875397,2.0789701666273803
"CC(=O)Nc1cccc([N-]S(=O)(=O)c2cccnc2Cl)c1
",3.0875,0.864095682098,3.1197619228194373
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1CCS(=O)(=O)C1
",2.5542,0.823566036062,3.0849181714139817
"C[C@@H]1CCCN(C(=O)C2CC[NH+]([C@@H]3C=CCCC3)CC2)C1
",1.6485,0.77536495824,4.4670200866139975
"COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)c(OC)c1
",2.9619,0.565454039773,3.0226541790409613
"COCc1cccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",1.0008,0.828237813505,2.990093013784726
"OC1CCN(c2ccnc(N3CCN(C/C=C/c4ccccc4)CC3)n2)CC1
",2.2731,0.861916251473,2.402358795821144
"CCc1ccc(S(=O)(=O)N(CCO)c2ccccc2)s1
",2.4981,0.890501325278,2.227397663523305
"C[NH+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1
",0.7592,0.612593127641,4.392109169241445
"N#C/C(C(=O)NC1CCCC1)=C(/[O-])C1=Cc2cc(Cl)ccc2OC1
",2.31258,0.5189697293100001,3.0761140257094755
"CCOc1cc(OCC)cc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)c1
",4.4702,0.472032462236,2.1634735022342118
"O=[N+]([O-])c1cc(F)ccc1Oc1ncccn1
",2.3162,0.602963828731,2.1665338895328627
"C=CCn1c(CC)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
",0.4514,0.686356600718,2.9507363004935137
"Cc1cccc(C(=O)N2CCc3c(sc(N)c3C#N)C2)c1
",2.7089,0.8754239760770001,2.341122368802445
"c1csc(Cc2nnc(SCc3ccc4c(c3)OCO4)n2C2CC2)c1
",4.2863,0.580412157267,2.436709448234856
"CC(C)OCC[NH+]1CCC(NC(=O)C(C)(C)c2cccc(F)c2)CC1
",1.6918,0.791407520093,3.605740868283666
"Cc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1
",3.35532,0.57750567774,2.044158235816784
"CCc1cccc(NC(=O)CCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)c1
",2.0033,0.804030585496,2.679161664955533
"COc1cc(CNC(=O)c2ccccc2-c2cncnc2)ccn1
",2.4772,0.780643453789,2.1572840127812274
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-]
",-0.1156,0.632894301849,3.9018036802149463
"C=CCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nc2ccsc2c1=O
",4.5473,0.258557816777,3.005863352284007
"CO[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1nccs1
",1.6474,0.8087009052930001,2.988473430131481
"Cc1ccc2nc(N(CCC[NH+](C)C)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1
",1.76852,0.5761523880030001,3.0188373906050514
"O=[N+]([O-])c1ccc(OCc2ncc(-c3ccccc3)o2)c(F)c1
",3.9679,0.507582414855,2.086570542204603
"CN1C(=O)[C@](CC(=O)N2CCC(O)CC2)(Cc2ccccc2)c2ccccc21
",2.5169,0.888099294062,2.8699508078897136
"Cc1cc(NC(=O)N[C@@H]2CCC[C@@H]2C)ccc1C(=O)N(C)C
",3.00692,0.891948350024,2.7608027867985956
"C[C@H]([NH2+]CC1(CS(C)(=O)=O)CC1)c1ccc(N2CCCCC2)c(F)c1
",2.2652,0.803816616802,3.73466601278162
"[O-]c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)n1
",3.1346,0.7862122330619999,2.8566918056874098
"CC[NH+]1CCC[C@H]1C[NH2+]Cc1ccccc1C
",0.12562,0.7414454247810001,5.182876231232616
"CCC(=CC(=O)N1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1)CC
",4.0861,0.807105952863,3.4727173815308534
"O=C(NCc1ccco1)N[C@@H]1CCN(c2c(F)cccc2F)C1
",2.6359,0.907013172502,2.699107179557528
"COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc1OC(=O)c1ccccc1
",4.5991800000000005,0.262479568292,2.1179946126933067
"CC(C)Oc1cccc([C@H](C)C[C@@H](C)O)c1
",3.3482,0.812152859954,2.8063109997723377
"CC(=O)Nc1cccc(NC(=O)C[S@](=O)Cc2ccc(Cl)cc2Cl)c1
",3.8392,0.7509204548389999,2.662082735189646
"CC(C)C1(O)CN(C(=O)N[C@H]2CCOC2)C1
",0.1876,0.726747643696,3.1655470739957763
"COc1cc(C(=O)Nc2ccnc3c(C)cc(C)cc23)cc(OC)c1OC
",4.12974,0.7071425402179999,2.0866976541457127
"CC[C@@H]1CC[C@@H]([C@H](O)[C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",2.777,0.8601057920659999,4.058163988434415
"CCOC(=O)c1cn(CN2CCC(CC(=O)N3CCCC3)CC2)nc1C
",2.05022,0.728065060192,2.4832022545364243
"O=C(NC[C@@H]1CC=CCC1)OCCO
",1.0612,0.674521839427,2.9654240412268815
"O=C(NCc1ccco1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
",0.2424,0.661210293729,5.579161053969363
"Cc1cc(NC(=O)COc2ccc3ccc(=O)oc3c2)c2ncccc2c1
",3.66712,0.546620206636,2.227282766571749
"C#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(C)c21
",3.20192,0.375116298883,2.7882395126946324
"COc1cccc(NC(=O)C[C@H]2SC(=N)NC2=O)c1
",1.1901700000000002,0.7812607738089999,2.9220887343277653
"COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2)cc1
",2.9618,0.7947085382610001,2.3738808509746576
"CCN(C(=O)c1cccc2ccnn12)[C@H]1COC[C@@H]1O
",0.5561,0.905558088744,3.804047249294776
"Cc1nnc(SCCC(C)(C)O)s1
",2.0996200000000003,0.789337843096,2.6636120577011333
"COc1ccc([C@H](C)N[C@H](C)C[C@H]2CCCCC[NH2+]2)cc1
",2.6304,0.842609858333,4.0362689930401165
"CCC[C@@H](C)NC(=O)[C@H](C)SCc1ccon1
",2.6011,0.812181415574,3.3579582045784186
"O=C(Nc1ccc2[nH]ccc2c1)C(=O)N[C@@H](c1nccs1)C1CC1
",2.8304,0.633953799395,3.044980022066568
"Cc1ccc(F)c(NC(=S)NNC(=O)c2ccc(OC3CCCC3)cc2)c1
",4.08692,0.524624468777,2.1153415462536067
"CCc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3F)CC2)o1
",1.4509,0.90960739987,3.3896996936221253
"O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Oc1ccccc1
",3.7921,0.393849446367,2.30597115187738
"Cc1nc2ccc(NC(=O)C(=O)N[C@@H]3CCCC[C@H]3C)cc2s1
",3.23812,0.816850341823,2.913928965899282
"Cc1ccc(C(=O)N2CCC(NC(=O)Cc3coc4cc(C)ccc34)CC2)cc1
",4.01314,0.7059829998289999,2.147960009565711
"[O-]/C(=N\c1nc(-c2ccco2)n[nH]1)[C@H]1COc2ccccc2C1
",1.7063,0.590820098784,3.6632512149339167
"CS(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)c(N)c1
",2.33628,0.875845747573,2.0026570541326962
"COC(=O)c1occc1CN1CCc2c(cccc2NC(C)=O)C1
",2.5829,0.871407266544,2.3925823515013303
"CCc1noc(CC)c1CC(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",3.1982,0.790958798371,3.5929611606806304
"CSc1nccn1-c1cccc(C(=O)NCc2ccc(-n3cncn3)nc2)c1
",2.4999,0.507446145571,2.4829261187714806
"Cc1[nH+]c([C@@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)c2sccn12
",2.00832,0.853952882974,4.240795094490903
"C[C@@H](CN1CCOCC1)N(Cc1ccccc1)C(=O)N[C@@H]1CCC[NH+](C)C1
",0.596,0.779894765214,4.09745932261165
"COc1ccc(Cl)cc1/C=C/C=N\c1ccc(S(N)(=O)=O)cc1
",3.4117,0.821749324744,2.393208763358448
"CC[C@@H]1CC[C@](O)([C@H](F)C(=O)[O-])C1
",0.0156,0.6995789338339999,4.630165801349807
"Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)c1
",3.79194,0.540622116112,3.4848226101704802
"Cc1c2c(=O)n(-c3ncccn3)[nH]c2cc(=O)n1CCO
",-0.42878,0.7054948375360001,2.8044874274725853
"O=c1[nH]c2ccccc2cc1C[NH2+]C(C1CC1)C1CC1
",1.7801,0.860009578196,3.237345754905608
"Cc1cc(C)n([C@H](C)c2ccc(C(=O)[O-])o2)n1
",1.06574,0.8051536230699999,3.5953141343652657
"CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)/C(C#N)=C(\C)N
",1.4356,0.486207566195,2.4667405295942637
"COc1cccc([C@@H](Nc2ncc(C(F)(F)F)cc2Cl)c2[nH+]ccn2C)c1
",4.1165,0.677689716464,3.7411127250650718
"[NH3+][C@H](C1CCOCC1)[C@H]1CCO[C@]2(CCOC2)C1
",0.6092,0.802019855042,4.993544958053329
"Cc1nc(C2CCCC2)sc1/C([O-])=C(\C#N)C(=O)NC1CCCC1
",2.7629,0.513684876247,3.0894572383791594
"COc1cc(C(=O)N2CC[NH+](C)C[C@H]2C)cc(Cl)c1OC
",0.7162,0.909355669596,3.981500580408381
"CC[C@@H](C)CN(CC)S(=O)(=O)c1cc(Cl)cc(CCl)c1F
",4.2746,0.6563679064150001,3.043183614428451
"Cc1ccc(C)c(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)c1
",4.07874,0.431609068144,2.341300635806938
"CCOC(=O)C[NH+](Cc1nc(C)no1)C1CCCC1
",0.26862,0.7677795346070001,4.21395457854644
"CC(C)NS(=O)(=O)c1cc(C(=O)NCCc2ccccc2)c(Cl)cc1Cl
",3.6526,0.705831827528,2.0246561416846798
"COc1cc([C@H]2c3[nH]c[nH+]c3CCN2Cc2nc3ccccc3[nH]2)ccc1O
",2.567,0.509360964557,3.722156206576393
"CCc1ccc(CCC(=O)OC(C)(C)C)cc1
",3.5233,0.72776920448,1.6742542072586168
"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NNC(=O)C(C)(C)C
",2.0246,0.724057614948,2.7737136759095518
"COc1ccccc1-c1nc(C(=O)NCCC[NH+](C)C)cs1
",1.0831,0.760871446582,2.9343576003629352
"COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(C)=O)cc4)sc3n2)c1
",5.009,0.42678171633,2.159735752195205
"CC(C)C(=O)N1CCC[C@@H](n2nc(-c3cccs3)ccc2=O)C1
",2.7913,0.863543836016,2.9137642640115367
"CCc1nn(C)cc1C(=O)OCCN1CCCC1=O
",0.7617,0.749672250649,2.5282233992574628
"C[C@H]1CCC[C@@H](NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)[C@@H]1C
",1.1812,0.831397501507,4.190973882846143
"CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1csc(C)n1
",2.31782,0.770438166494,2.2623071600472784
"CC[C@](C)(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)[O-]
",1.0069,0.860728048506,2.995624191754583
"CCCNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
",3.444,0.8116519846220001,1.9768261230544724
"CCC[C@@H](C)n1c(CCl)nc2c(C)nn(CC)c21
",3.66102,0.755292216424,3.4113345094701426
"O=C(NC[C@@H]1Cc2cc(-c3cccnc3)cc(F)c2O1)c1ccc2ccccc2c1
",4.7744,0.514816371691,2.74949493582538
"CC(C)c1csc(NC(=O)CCn2cnc3ccccc3c2=O)n1
",3.0052,0.7650036654889999,2.2119592745782537
"CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1
",3.23562,0.805670453,1.8154525387820148
"[NH3+]CC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1
",2.1391,0.7866736055050001,2.9201257869598467
"C[C@H]1C[C@H](C)CN(C(=O)C[NH+](C)Cc2nccn2C(F)F)C1
",0.7974,0.887433544543,4.573308729794705
"CCCn1ccc2ccc(NC(=O)C(=O)NCCc3cccc(C)c3)cc21
",3.65712,0.639210889955,2.1575669208789794
"COc1cccc(CN2CCN(c3nc(C)ns3)CC2)c1O
",1.88292,0.933856110013,2.3482596209230198
"C=CCS(=O)(=O)/N=C(\[O-])c1ccccc1C(=O)c1cc(C)ccc1C
",2.15714,0.344582296534,2.95729874748886
"Cc1ccc(S(C)(=O)=O)cc1NCC(=O)N1c2ccccc2CC[C@@H]1C
",3.1783200000000003,0.882228847138,2.6818960219214816
"O=C(C[NH+](C[C@@H]1CCCO1)C[C@H](O)c1c(F)cccc1F)N1CCCC1
",0.6845,0.7566453979009999,4.229629602196349
"COc1ccc(-c2nn(C)c3sc(C(=O)NCCc4cccc(C)c4)cc23)cc1OC
",4.59992,0.4404148656220001,2.3218099973086908
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccccn3)CC2)c1C
",2.1612400000000003,0.8190181679909999,2.219245597465552
"COc1ccccc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",4.1529,0.345409150644,1.9941959927479156
"Cc1ccc2c(c1)c1c(n2/C=C\c2ccc(F)cc2)CC[NH+](C)C1
",3.28752,0.729185737675,3.886569319725431
"CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc4c(c3)OCO4)C2)cc1
",1.8975,0.768810298825,2.9712927787653705
"c1ccc2c(SCc3nnc(C4CC4)o3)nncc2c1
",3.1825,0.675569823842,2.566703279094176
"C[C@H](c1cccc(S(N)(=O)=O)c1)N(C)S(=O)(=O)CC1CCCCC1
",2.2369,0.827445587292,2.884063448873873
"CC(C)c1cccc2c1N[C@H](c1c[nH]c3ccccc13)[C@@H]1CC=C[C@@H]21
",6.1178,0.5423355430160001,3.4994238690585617
"Cc1ccccc1[C@@H]([NH2+]CCCS(C)(=O)=O)C1CC1
",1.44422,0.777309646768,3.7277440262781947
"O=C(c1ccc(Br)nc1)N1CC[C@H]([NH+]2CCCC2)C1
",0.7373,0.828522204578,4.2787232032550655
"CO[C@@]1(C)C[C@@H](NC(=O)c2cccc(Nc3cnccn3)c2)C1(C)C
",3.1536,0.862193592782,3.462872314140132
"O=C([O-])c1ccc(-c2ccc(=O)[nH]c2)cc1
",0.4054,0.803157426145,2.483268475348332
"Cc1ccc(Br)cc1NC(=O)CCN1C(=O)CCC1=O
",2.23512,0.8579434330779999,2.004185166020809
"O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)N1CCc2ccccc21
",1.8603,0.8454247877609999,4.088254228772128
"Cc1ccc(C(=O)NNC(=O)N[C@H](C)c2ccc(C)c(F)c2)o1
",2.74074,0.756760200343,2.649759327409676
"CC(C)c1ccc2nc(-c3cccc(NC(=O)C4CCC4)c3)[nH]c(=O)c2c1
",4.4521,0.689551405256,2.1993982290444998
"CCn1c(C[C@H](O)c2ccoc2)nc2ccccc21
",2.9253,0.7736187362289999,2.828673413045274
"CC(C)[NH+]1CCC(N(C)S(=O)(=O)c2ccc(C(N)=O)cc2)CC1
",-0.1383,0.807151978644,3.3440782345122955
"O=C(Nc1ccc(Cl)c(Cl)c1)OCCCc1ccncc1
",4.5697,0.7832974131489999,1.919012081970632
"O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)c2cc3ccoc3cn2)CC1
",3.4695,0.664473181815,2.262783950003701
"C[C@@]1(CNC(=O)C[NH2+]CC2CC2)CCCO1
",-0.3549,0.6748151020090001,4.425848469344613
"O=C(NC[C@@H]1C[C@]12CCc1ccccc12)c1n[nH]c2ccc([N+](=O)[O-])cc12
",3.105,0.542926252989,3.8467324268662617
"CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@H](C)CC[C@H]2C1=O
",2.4079,0.850538427406,4.1615797007478506
"CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C=O)s2)cc1
",4.5746,0.807435967612,2.148511524941453
"CCOC(=O)[C@@]1(CC)CCC/C1=N\NC(N)=O
",1.1541,0.5779924391,3.467423833361922
"O=[N+]([O-])/N=c1/nc(N2CCC[NH2+]CC2)cc(-c2ccccn2)[n-]1
",-1.0333,0.6009101889949999,4.493067212698289
"Cc1cc(=O)oc2cc(OCC(=O)N[C@@H]3CCSc4ccc(F)cc43)ccc12
",3.97262,0.649244092687,2.881157538658945
"C[C@H]1CCc2c(C(=O)Nc3cc(C(=O)N(C)C)ccc3F)csc2C1
",3.9661,0.869386360361,2.7475155111093787
"CN(C)c1c(Cl)cccc1N[C@H]1CCC[C@H]([NH3+])C1
",2.371,0.884581340377,3.7569100863729856
"O=C(CN1C(=O)COc2ccccc21)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
",1.6484,0.644503343938,3.663573300303666
"Cc1c(C[NH2+][C@@H](C)C2CCCCC2)cnn1C
",1.76072,0.8553913686489999,3.857190806606068
"CSc1ccccc1[C@H](O)c1ccc(C)cc1
",3.79862,0.803595084939,2.4048821527599173
"Cc1ccc2c(=O)c3c(oc2c1)C(=O)N(C)[C@@]31C(=O)N(C)c2ccccc21
",2.40702,0.6173769284589999,3.5461025652151994
"Cc1ccc(Oc2ccc(NC(=O)C[NH2+]CC(F)(F)F)cc2)cc1
",2.8515200000000003,0.844073436694,2.7171055938866893
"CCOC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2nc[nH]n2)C1
",0.6453,0.865661814452,3.9403294990254727
"O=C1CC[C@@H](C(=O)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)O1
",2.7652,0.866080705371,3.1883953172504866
"CC[C@H](C)Nc1ncnc(NCc2ccc(F)cc2)c1N
",3.0204,0.753591398086,2.606489064232885
"CCC[C@@H]1CCC[NH+](CCCCS)CC1
",2.1815,0.5107817231289999,4.947043407091964
"COc1ccc([C@@H](C)[NH2+][C@@H](C)c2cn(-c3ccccc3)nn2)c2ccccc12
",3.8147,0.541841252584,3.5861583417958713
"O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1ccc(F)c(F)c1
",1.5658,0.8249880016500001,2.5557275038686527
"Cc1ccc(NC(=O)CSc2ccc(Cl)cc2N)cc1Cl
",4.61482,0.602539800012,1.932344416188137
"COc1ccc2oc(C)c(C(=O)NCCc3nc4ccc(F)cc4[nH]3)c2c1
",3.73772,0.546936703766,2.3246018859139443
"CC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1
",1.8725,0.582403851559,2.041626181231587
"C[C@H]([NH2+]C1CCN(CC[NH+](C)C)CC1)c1nc2ccccc2n1C
",-0.1934,0.795470221687,4.400601259524762
"CCc1ccc(O[P@@](C)(=O)Nc2cccc(Cl)c2C)cc1
",5.52462,0.7154220171969999,2.716558097187073
"C[C@@H]1CCN(C(=O)[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)C[C@H]1O
",1.6969999999999998,0.915023108553,3.058723900225542
"CCOC(=O)[C@H]1CCc2sc(NC(=O)C3CCN(C(=O)c4cn(C)nc4OC)CC3)nc21
",1.969,0.657579395453,3.199954044084526
"COc1ccc(NC(C)=O)c(NC(=O)c2ccc(Br)cc2O)c1
",3.374,0.745642250948,1.9669749378089991
"COc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3ccn(C)c3c2)cc1
",1.9752,0.604611442104,2.6531490732432097
"C[C@@H]1CCC[NH+](CCC(C)(C)O)CC1
",0.8523,0.704425407607,5.011444428259444
"CC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1c(C)nn(C)c1C
",3.82064,0.8843853133409999,4.260079646699548
"Cc1nn(C)cc1CCC(=O)N(C(C)C)C1CCC1
",2.45062,0.817796536785,2.512338536284698
"CC[NH2+]Cc1ccc(S(=O)(=O)N2CC[C@@H](C)C2)c(F)c1
",0.9395,0.892790028278,3.5613928523247833
"CCc1ncc(C[NH2+][C@H]2CCCn3c(C)nnc32)s1
",1.20392,0.925207508949,4.297440685772548
"COc1ccccc1[C@](C)([NH3+])Cc1ccc(O)cc1
",2.1006,0.885602700788,2.942055933166664
"C[C@@H](C(=O)N(C)Cc1ccccc1)[S@](=O)Cc1ncc(Cl)n1C
",2.3693,0.8013205495990001,3.4808724992889704
"O=C(c1cc(N2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)ccc1[N+](=O)[O-])N1CCCC1
",1.6415,0.41906977758,3.2717626648313183
"CCc1ccc([C@H](COC)Nc2nccc(C)n2)o1
",2.74002,0.8615130698000001,3.1024648349566966
"O=C(CCl)N1Cc2ccccc2C1
",1.7676,0.6304593488229999,2.02238694335602
"O=C(CC(c1ccccc1)c1ccccc1)N1CCN(CCO)CC1
",2.3451,0.880137728849,1.9144569263768536
"O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1COc2ccccc2O1
",2.9836,0.786064055662,2.5589033722008168
"Cc1cc(NC(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)n(C)n1
",1.49862,0.890985653308,2.784436593893192
"COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc2ccccc2[nH]1
",3.3605,0.6859400042730001,2.3561148704762833
"CCCCC[C@@H](C)N1C(=O)[C@H]2CCCN2C(=O)[C@H]1CC
",2.567,0.7000745928129999,3.3973750840833006
"CN(C)S(=O)(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
",2.4353,0.7374340413860001,2.143961962070467
"O[C@H](C[C@H]1CCC[NH+]1Cc1csc2[n+]1CCCN2)c1ccccc1
",1.5222,0.726225108638,5.066734937161347
"CNC(=O)NC(=O)CS[C@H](C)c1ccccc1F
",2.0755,0.884123562389,2.6778726570368607
"C[NH2+][C@@H](c1ccc(C(C)C)cc1)[C@H]1CSCCS1
",2.8929,0.906732036011,4.2828294709883705
"CC(C)c1ocnc1C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.7811,0.924807791607,3.596713226359036
"C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc2c(c1)CCCC2
",2.8148,0.782015500123,3.0607468444364763
"O=C(NCCC[NH+]1CCCCC1)NC1CC[NH+](Cc2ccccc2)CC1
",-0.008,0.522943798223,4.287847471481643
"O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
",3.6914,0.494760749331,2.4270046573756936
"OC1CC[NH+](CCC[NH2+][C@H](c2ccccc2)C2CC2)CC1
",0.1308,0.630203489785,4.835501041918993
"Cc1ncccc1NC(=O)C1CCN(c2nc3ccccc3s2)CC1
",3.85482,0.752948819797,2.137013933753039
"O=C(N[C@H]1CCCc2cc(OC(F)F)ccc21)[C@@H]1CCCO1
",2.9606,0.920921813617,3.0925637758095865
"CS(=O)(=O)c1ccccc1NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
",2.8549,0.92319929862,3.75149614103527
"Cc1ccc(NC(=O)CCc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)c(C)c1
",2.94564,0.559314737176,2.2426693596370697
"Cc1c(CN2CCN(C(=O)c3cccc(F)c3)CC2)cccc1[N+](=O)[O-]
",3.00032,0.616706704101,2.0134773292950623
"O=C([O-])c1ccc2nc(Cl)sc2c1
",1.3132,0.724475860143,2.93731667308575
"CCOc1cccc(O[C@@H]2CC[C@]([NH3+])(CO)C2)c1
",0.9896,0.832646520626,3.7150122764182343
"COc1cccc([C@H](C)CC(=O)N2CCc3[nH]ncc3C2)c1
",2.4968,0.942329959185,2.8767736808533684
"COCCCN(C(=O)Cc1cccc(F)c1F)[C@@H]1CCS(=O)(=O)C1
",1.5595,0.698009008266,2.9045086021821054
"CCc1ccsc1CN[C@@H](C)c1cc(F)c(C)cc1F
",4.74792,0.8021287731119999,3.038979985191915
"Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3[O-])S2)cc1
",1.92562,0.456637745548,3.2705585936137123
"CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCC[NH+](Cc2ccccn2)C1
",2.6396,0.6711610564920001,4.064111594752698
"CCS(=O)(=O)[N-]c1ccc(NC(=O)c2cc(F)cc3[nH]cnc23)cc1
",3.3092,0.714105036954,3.2918923350777405
"O=C(Cc1cccc(Cl)c1)NCCNC(=O)c1ccc2c(c1)SCC(=O)N2
",2.4729,0.645986336859,2.3022502375622977
"Cc1csc(N2CC[NH+](CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)CC2)n1
",1.46272,0.744491743924,4.1188985517100845
"O=C([O-])N(/N=C\c1ccccn1)c1ccc(C(F)(F)F)cc1
",2.2842,0.6462575940399999,2.8616348325965935
"NC(=O)[C@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)C1
",1.7773,0.929484240078,3.03094089327411
"Cc1ccc([C@@H](CNCc2cc(C#N)n(C)c2C)N2CCOCC2)cc1
",2.67672,0.8649005854340001,2.9918392131896727
"C[C@@H]1CCO[C@@H]1C(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1
",1.6785,0.838889211036,3.6450708149024647
"Cc1ccc(C(=O)CSc2nc(=O)n([C@H]3CCS(=O)(=O)C3)c3c2CCC3)cc1
",2.37502,0.421248669391,3.1361729330114283
"COC(=O)C[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)cc1
",3.0232,0.633914156227,2.8173030351756267
"C/C(=N\NC(=O)COc1ccccc1C)c1cccs1
",2.97572,0.672335965877,2.0311489937720046
"CCOC(=O)[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1
",2.6376,0.65715038189,2.839948239923736
"CC[C@@H](C)c1ccc(S(=O)(=O)NC[C@@H]2CC[NH+](C3CC3)C2)cc1
",1.5456,0.800361932879,4.283722357120242
"C[C@H](Br)C(=O)c1ccc(OCC(=O)[O-])cc1
",0.7814,0.602165688107,2.98605261961295
"C[C@H]1C[C@@H]([NH3+])CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1
",1.4746,0.481343933784,3.927656266827227
"CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C)c3C)C2)c1
",2.55924,0.848553058364,2.8666044173727645
"C=CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1
",3.568,0.496121646481,2.2013896977151037
"COc1cccc(NC(=O)C(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
",2.9806,0.794590551001,2.0842456215857403
"C=CCN(Cc1cc(=O)n2cccc(C)c2[nH+]1)Cc1cccs1
",2.67172,0.6507943412039999,3.5601118009458617
"CN(C)C(=O)N1CCCC[C@@H]1/C(N)=N/O
",0.2689,0.29107272563700004,3.0106031128001987
"C[C@@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
",3.623,0.8735563735009999,4.26609387353928
"Cc1cccc(C)c1NC(=O)CNC(=O)NCCc1cccc(Cl)c1
",3.43724,0.723607086824,1.9059912361766431
"C[C@H](O)C[NH+]1CCC(C[NH2+]Cc2ccc(Cl)o2)CC1
",-0.3279,0.695510027996,5.5125366298284915
"COc1ccc(C2=NN(C(=O)COC(=O)c3c(C)noc3N)[C@H](c3ccco3)C2)cc1
",2.70152,0.5945230428530001,3.0435020542420363
"CN1CCO[C@H](c2noc(-c3ccccc3C(=O)[O-])n2)C1
",0.1032,0.811891335226,3.4040974605822987
"CCc1nn(C)c(N2C[C@H](C)[C@@H](C)C2)c1[N+](=O)[O-]
",1.9829,0.612462064614,3.606280432526832
"CC(C)c1ccc(NC(=O)N2CCC[C@@H](CO)C2)cc1
",3.0462,0.881081632272,2.3325537564206873
"C[NH+](C)CC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
",0.1787,0.840236688723,2.906651019491917
"Cc1cc(C)c(COc2ccc(CO)nc2)c(C)c1
",3.07816,0.903834569386,2.1533479275593503
"COC(=O)c1ccc(NC(=O)CNc2cccc(NC(C)=O)c2)cc1
",2.4822,0.7009380741879999,1.7603158515612556
"CCCSC1=NC(=O)[C@H]2C(=N1)NC(C)=C(C(=O)OCC)[C@H]2c1ccc(Cl)cc1
",3.918,0.707051219299,3.7663707020851542
"O=C(CCc1ccccc1Cl)Nc1ccc(Br)cc1
",4.6738,0.823623486295,1.5669463794219531
"C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O
",0.6895,0.7915750764589999,4.718529769397987
"CC(C)(C)C(=O)NCc1ccc(C(=O)NC[C@@]2(O)CCSC2)cc1
",1.9467,0.762649440527,3.005698811972314
"COc1ccc(CNC(=O)N[C@H](C)CCc2ccccc2)cc1C
",3.82412,0.787212017025,2.2496236577148068
"Cc1nc(CC(=O)N2[C@@H](C(=O)[O-])C[C@@H]3CCCC[C@H]32)cs1
",0.90362,0.844132655977,3.801951196429948
"O=C(Cc1ccc(F)c(F)c1)NCc1ccc(-c2nnn[n-]2)cc1
",1.6329,0.7762965595710001,2.9583960146923594
"CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1
",2.9966,0.527077841171,2.0680854343417376
"O=C(COc1ccc2ccccc2c1)N1CCO[C@H](c2ccc(F)cc2)C1
",3.9578,0.6784518759899999,2.476537114549004
"C[C@H]1CC[C@@H](C)[NH+](CC(C)(C)[C@@H](C)O)C1
",1.0967,0.731801415465,5.343847799363847
"COc1cccc(/C(C)=N/Nc2nnc(SCc3ccccc3Cl)n2N)c1
",3.7823,0.262212690897,2.394933154645214
"CCOC(=O)N1CCN(Cc2noc(-c3ccccc3)n2)CC1
",2.0107,0.863344930419,2.0224690496672904
"c1coc(C[NH2+]CCC2CCCC2)c1
",1.9233,0.71723156987,3.4172311351426874
"CCc1ccccc1N(C)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC
",4.046119999999998,0.615843699007,2.3617819618380214
"O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
",3.2787,0.793064960921,2.805123663293804
"Cc1ccc(OCCCCn2c(=O)oc(=O)c3cccc(C)c32)cc1
",3.43074,0.632259409656,2.173118841810444
"COc1ccc([C@H](CO)[NH+](C)C2C[C@H](C)O[C@@H](C)C2)cc1
",1.1993,0.867929812689,4.448005801502203
"COC[C@@H](C)NC(=O)C[NH+](C)[C@@H](C)c1ccncc1
",-0.1916,0.7425082007780001,4.277895913765601
"CC(C)(C)c1nnc(NC(=O)c2ccc(-n3cccc3)nc2)s1
",3.2736,0.787696134917,2.4682088853998696
"CC(C)[NH2+][C@@]1(C(=O)[O-])CCC[C@H](Sc2ccncn2)C1
",-0.0282,0.794151908544,4.820767203025254
"O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cccc([N+](=O)[O-])c1
",4.2488,0.533569264156,2.0698762911216964
"CC(C)C[C@H](C[NH3+])c1nc2c([nH]1)-c1ccsc1CC2
",2.6084,0.883280522632,4.189487911879773
"CCCn1cc(-c2nc(NC)ccc2[N+](=O)[O-])cn1
",2.305,0.659956115453,2.614518899983153
"Cc1cccc(/C=C/C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)c1
",3.2026,0.798875678495,3.1574188180531904
"C[C@H]1C[NH+]=C(N2CCN([C@@H](C)c3ccc(C#N)cc3)CC2)S1
",0.80878,0.891276316014,4.027207731853542
"Cc1nn(C)c2[nH]nc(NC(=O)c3cnn(-c4ccncc4)c3C)c12
",1.7462400000000002,0.597080390678,2.8168694376934362
"COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)sc2c1
",3.9778,0.619455522504,2.5530227145172795
"CC(C)C[C@H]1CCCCC[NH+]1Cc1nnc2n(C)c(=O)c3sccc3n12
",2.0163,0.7638530977339999,4.507601122817704
"CC(C)CCn1c(CCCC(=O)N2CCCCCC2)nc2cccnc21
",4.2027,0.717271237541,2.2840510279251984
"Nc1ccc(NC2CCCCC2)nc1OCC1CC1
",3.1972,0.841501488784,2.304066565902138
"Cc1cccc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1
",2.12852,0.670096156411,2.0313163448419864
"Cc1nn(C)c(C)c1CCC(=O)N(C)[C@@H](C)c1nccs1
",2.64564,0.850080113563,2.981919970703755
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCC(C)C)CC2)cc1C
",3.64504,0.747410148962,2.553375081229456
"Cc1cccc2c(=O)n(CC(=O)N[C@@H]3C[C@@H]4CCCc5cccc3c54)cnc12
",3.38602,0.750460014279,3.255365179402709
"CSc1ccc(N[C@H](C)c2cc(F)cc(F)c2)cc1
",4.8598,0.7672057209469999,2.495219648696416
"Cc1cccc(C[C@H]([NH3+])[C@@]2(C)CCCO2)c1
",1.71712,0.8335011807230001,3.85310098188325
"O=C(Nc1ccc(F)cc1)Nc1cccc(-c2nc3cccnc3s2)c1
",5.1414,0.508152979858,2.0323821210426067
"C[C@@H]1CC[C@@H](C)[NH+](CC(=O)N2CCCCCC2)C1
",1.0923,0.793160694602,4.373534690002578
"Fc1ccc([C@@]2(CNc3ccc(Oc4nnn[nH]4)cc3)CCOC2)cc1
",2.9013,0.7013434581010001,3.325933759184218
"CNC(=O)C[C@@H](C[NH3+])N1CCCCc2ccccc21
",0.5759,0.849394047544,3.3020032964951582
"CC[C@@H](C)NC(=O)CCNC(=O)/C=C/c1cc(Br)cs1
",2.9448,0.729009962748,2.878591174003104
"COc1cc(/C(C)=N/NC(=O)C2=NN=C(c3ccc(Br)s3)C2)ccc1O
",3.314,0.547470265068,2.9446861807176137
"CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1OC
",3.1634,0.58166994107,2.23818857536738
"COc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c2CN(C)CC3)cc1
",2.19418,0.815965691299,2.5082079931517534
"Cc1cccc(C)c1C[NH2+]CCCC(C)(C)CO
",2.16554,0.717367340351,3.4683306536214284
"COCCS(=O)(=O)NC[C@@H](O)c1c(Cl)cccc1Cl
",1.5926,0.80410412353,2.8797103854846
"COC(=O)c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1
",-0.424,0.716193628855,2.7648824878166582
"Cn1cc(NC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cn1
",0.7242,0.8270607406899999,2.2157402463466145
"Nc1nc(NCCCOc2ccc(F)cc2)cc(-n2cccn2)n1
",2.2646,0.647964661188,2.324436760033974
"C[C@@H]1CCCN(C(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)C1
",2.0996,0.855511635352,2.8883512483370595
"Cc1ccc([C@@]2(C[NH2+]C3CC3)CC[C@@H]2C)cc1
",2.38852,0.818097850291,4.16409889606778
"CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(OCC)c(Cl)c2)C1
",3.5457,0.801533794985,2.4115645775500205
"O=S1(=O)CCC[C@H]1[C@H]1CCC[NH2+]C1
",-0.463,0.6522943244780001,5.323964397915885
"CCCN1C(=O)c2[nH]nc(-c3ccco3)c2[C@@H]1c1ccccc1OC
",3.6335,0.7514442438940001,2.9099235378652324
"CC[C@@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)ccc1F
",1.4615200000000002,0.865210327809,3.603300013173208
"Cc1ccccc1N1C(=N)S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O
",5.20729,0.475614976331,2.339549719702539
"CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCCC[C@@H]3CNS(C)(=O)=O)cc2C1
",3.443,0.806380838442,3.3697414621359325
"COC(=O)c1nccc(N(CC2CC[NH2+]CC2)C2CC2)n1
",0.2054,0.804589375455,3.750027466586016
"CCSCC[C@H](C)N(C)C(=O)c1cc(Cl)ccc1OC
",3.9523,0.6890843184909999,2.796959891951822
"Cc1ccccc1Nc1nc2ccccc2c(=O)o1
",3.24002,0.748222377934,1.936008104363676
"CSC1(CNC(=O)N(C)[C@@H](C)Cc2ccc(C)cc2)CCOCC1
",3.47962,0.8351623020460001,3.3468950023491018
"CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)sc1C
",3.87982,0.496694445658,2.924535271025253
"C#CCNC(=O)NN1[C@@H](C)CCC[C@@H]1C
",1.0967,0.677605776833,3.6535062632375217
"CCOCCN(C)C(=O)CCc1ccccc1C
",2.42252,0.694547360338,1.9389831182996071
"C[NH2+][C@H](c1ccccc1F)[C@@H]1CN(C)CCO1
",0.3906,0.844599085201,4.044055626837012
"CC(C)(CNC(=O)NCc1cccs1)C(=O)[O-]
",0.3234,0.8130962521080001,2.779195344382364
"O=C(CCn1c(CO)nc2ccccc21)NC(=O)NC12CC3CC(CC(C3)C1)C2
",2.7133,0.720601523749,3.6557585538985697
"CCC[C@@H]1C[C@@H]1NC(=O)c1ccc([S@@](=O)C(C)C)cc1
",3.1210000000000004,0.8642116390700001,3.4724363428245617
"CCc1ccc([C@H](C)C(=O)NCC[NH+](C)C2CC2)cc1
",1.1458,0.7785263354970001,3.8958610291990814
"C#CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)cc1
",2.7147,0.7656165773479999,2.6599787142291738
"COC(=O)[C@]1(N)CC[C@@H](Oc2ccc(CO)cc2)C1
",0.9807,0.804407945548,3.1959039174034114
"FC(F)(F)c1cccc([C@@H]2OCC[C@@H]2C[NH2+]C2CC2)c1
",2.5088,0.902795423005,4.134536983245035
"CCn1nc(C)c([C@H](C)[NH2+]CC[C@@H](C)[S@](C)=O)c1C
",1.30134,0.83057968541,4.866002777670927
"C[C@H](C(=O)N1CCCCC1)N1CC[NH+](Cc2ccc3c(c2)CCN3C)CC1
",0.7804,0.862796177809,3.815834949917144
"O=C(Cc1cccc(F)c1)NCC(=O)N1CCN(c2cccc[nH+]2)CC1
",0.6473,0.869879862025,2.9421845663867376
"CCC[NH+](C)C[C@H]1CCN(C(=O)CN2CCOc3ccc(Cl)cc32)C1
",1.3119999999999998,0.833804210068,3.9826202107505626
"Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)Cc1ccc(Cl)cc1
",3.48824,0.7047415947560001,2.058453242865605
"C[C@@H](OCc1ccccc1)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.5786,0.810265451393,3.6035197887960853
"CC[NH+](Cc1ccc(C#CCCO)cc1F)CC(C)(C)O
",0.7353,0.689149084093,4.1642284727280465
"C#CCN1CCN(CC(=O)NCC2(c3ccccc3)CCCC2)CC1
",1.8654,0.809071226019,2.3874074005602037
"C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1C1CCCC1
",2.1649,0.675655264964,5.080911516416029
"Cc1cccc([C@H](O)Cc2nc3ccccc3n2C)n1
",2.55282,0.79154914249,2.6881735221812413
"CCC[C@]1(Cc2c(Cl)c(C)nn2C)CCCCC[NH2+]1
",2.60072,0.903601967912,4.229520954937345
"N/C(=N\O)[C@H](CSc1ccncc1)c1ccccc1
",2.7039,0.287447458989,2.836653832625693
"C[C@H]1C[C@H](NC(=O)CCCC(=O)N(C)C)C(=O)N1c1ccccc1
",1.5551,0.86770527201,3.0296174783571037
"Cc1ccc(S(=O)(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1
",0.04662,0.855137116319,4.1970655526235365
"c1coc(-c2n[nH]c(C[NH2+]Cc3c[nH]cn3)n2)c1
",0.0514,0.607413177472,3.9233590157355045
"CCc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
",3.7417,0.7836902370309999,1.8830453071608808
"N#Cc1ccc(N2CCC(Nc3ccccc3[N+](=O)[O-])CC2)nc1
",2.94238,0.680077079912,2.2436154126856707
"Cc1cc(Cc2cnc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)s2)ccc1Br
",3.83682,0.408347171883,2.4769530043016985
"CC(=O)Nc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(Cl)cc3)nn21
",5.3145,0.431288532994,2.1678844677395848
"CCc1c(-c2ccncc2)n[nH]c1NC(=O)Cc1cc(F)ccc1F
",3.4935,0.7288569884370001,2.5715389934897512
"Cc1noc(C)c1C[NH+]1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccoc1)C2
",1.20394,0.929768673719,5.307853659721513
"COc1cccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c1
",4.7905,0.582159562293,2.4902932730130445
"[O-]c1nc(-c2ccccn2)nc2ccc(Br)cc12
",2.5279,0.691575485354,2.6378831774712044
"Cn1ncc2c(=O)n(CC(=O)NNC(=O)c3cc(Cl)ccc3Cl)cnc21
",0.898,0.650287549906,2.330156412540584
"Cc1ccc([C@H](CNS(=O)(=O)c2c(C)noc2C)[NH+]2CCCC2)cc1
",1.29816,0.819213423956,3.9695725488542433
"C[C@H]([NH2+]Cc1ccc(C#N)cc1)c1cccc(OC(F)F)c1
",2.98428,0.882684779993,3.4536165025478027
"CC[NH2+][C@H](C)c1ccc(N(C)[C@@H](C)C2CC2)cc1O
",2.2712,0.8280043451010001,4.2118014500594345
"O=C1N=N[C@@H](SCC(=O)N2CCN(c3ccc(F)cc3)CC2)N2NC(c3ccc(F)cc3)=C[C@H]12
",2.8525,0.6981168443179999,3.7689003179532254
"Cc1nc(-c2cccc(NC(=O)N[C@@H](C)Cn3cc[nH+]c3)c2)oc1C
",2.78424,0.7441473402850001,3.688183126164256
"COc1cc(Br)cc(/C=C/CO)c1O
",2.1688,0.876948473934,2.4891886828581296
"COc1cc(CCNC(=O)CCc2ccccc2O)ccc1C
",3.0007200000000003,0.81736189283,1.8622351575892184
"CC[C@H]1CC(=O)N(Cc2cc(N)ccc2OC)C1
",2.0359,0.833426498486,2.6868581892189667
"Cc1ccc(-c2cnnc(NN)n2)cc1C
",1.44104,0.591172199034,2.3272623215021793
"O=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H](CO)c1ccco1
",2.6907,0.888110471249,2.6547921279800133
"CC(C)(C)C[C@@H](CO)NC(=O)c1c(F)cc(C#N)cc1F
",2.36338,0.896252166593,3.065226691351528
"COc1ccc(O[C@@H](C)C(=O)NC2CCCC2)c(C[NH3+])c1
",1.2632,0.838640471505,2.9673315674923355
"CC/C(=C\c1cccc(F)c1)C[NH2+]C(C)(C)C
",2.9810000000000003,0.8191821355750001,3.306995678830523
"CC(C)CCCCNC(=O)C(=O)Nc1cccnc1Br
",2.7251,0.472065942159,2.269160270915913
"O[C@H](c1ccc(Cl)s1)[C@@H]1CCCc2cccnc21
",3.95,0.872068121796,3.3818211869647015
"CCOc1ccc(Cl)c(C(=O)O[C@@H](C)[C@H]2CCCO2)n1
",2.858,0.776733926542,3.320665005223057
"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)c1
",3.60346,0.914702368662,2.3834134868496744
"COc1ccc(OC)c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)c1
",4.7639,0.589874217935,2.3674377027287097
"Cc1nc(C[NH+]2CCC[C@H](Cn3cncn3)C2)no1
",-0.53538,0.83436587346,4.743436889619874
"C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O
",3.3533,0.752287323822,2.6306161096804583
"O=C(CN1CCN(c2ncccn2)CC1)NC1(c2ccccc2)CCC1
",1.7942,0.896279838553,2.2717675461438223
"CC[C@@H](C)C(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)s1
",3.4252199999999995,0.826673466542,2.9055938821598346
"O=C1O[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)Cc2ccccc21
",3.7415,0.619184421496,3.08373669622104
"COc1cccc(CN2C(=O)c3cc(-c4ccco4)nn3C[C@]2(C)C(=O)NC2CCCCCC2)c1
",4.4054,0.509940563227,3.145534574683553
"c1ccc2oc(NC[C@H]3CCCO3)nc2c1
",2.4187,0.859046436396,2.652843853959997
"C[C@H](CCc1ccccc1F)C(=O)N1CCC(n2cncn2)CC1
",2.8496,0.8407809800210001,2.886499754508039
"CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)C1(C)C
",3.8478,0.789452252189,3.422835014666948
"Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl
",4.74602,0.678655589252,1.7669097410520482
"C[C@@H](N[C@H]1N=NC(=O)NC1=O)C(=O)N/N=C/[C@@H]1CC=CCC1
",0.4509,0.395331114724,4.485797240960959
"C=CC[NH+](CC(=O)[O-])Cc1ccc([N+](=O)[O-])o1
",-1.4914,0.376150861631,4.921676341723126
"O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cc2ccccc2o1
",3.8618,0.77858638127,3.647013075689317
"CC(C)[NH+]1CCC[C@H](CNC(=O)N(C)Cc2ncnn2C)C1
",-0.3402,0.809943742872,4.4894521562815735
"Cc1ccccc1OCC#CCNC(=O)Nc1ccc2c(c1)OCO2
",2.92762,0.833846844721,2.320060087599192
"[NH3+][C@@H]1CCCC[C@H]1NCc1nccnc1Cl
",0.7727,0.835511218136,4.024050480211009
"COc1cc(C(C)=O)ccc1OC(=O)c1ccc(CSC)cc1
",3.98,0.439567785953,1.8904700614353729
"C[C@H]1C[C@H](C)CN(C(=O)[C@@H]2CCCS2)C1
",2.3865,0.685666457843,3.565511788115161
"Cc1cc(C)n(-c2ccccc2NCc2cnc3c(cnn3C(C)C)c2)n1
",4.42684,0.547415560708,2.4854438439559026
"Cc1ccc(NC(=S)N/N=C2\CCCCc3ccccc32)cc1
",4.41212,0.467204135188,2.1238332287717667
"CCN(C(=O)Cn1cnc2ccc(Cl)cc2c1=O)[C@H]1CCS(=O)(=O)C1
",1.0855,0.798308220583,2.8904078188016857
"COc1ccc([C@H]2CCCN2C(=O)N[C@@H]2CC(=O)N(C)C2)cc1
",1.7724,0.930818943014,2.9246139363134844
"CCS(=O)(=O)N(C)C1CCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1
",3.4571,0.62051547506,2.2507924757409707
"O=C(CSc1n[nH]c(N/N=C/c2ccccc2Cl)n1)N[C@H]1CCCc2ccccc21
",4.19,0.279231161223,3.0007113693918153
"Cc1cccc2nc(CSc3nc(-c4ccccc4Br)n[nH]3)cn12
",4.48262,0.491070110588,2.6995745622317777
"O=S(=O)(N[C@H]1COc2ccccc2C1)c1ccc(Cl)s1
",2.6835,0.937665555943,2.7759046962703096
"CN(CCN1CCCC1=O)Cc1cc(Cl)ccc1Br
",3.1567,0.80686352904,2.279491614061527
"C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",1.4013,0.483112739391,4.557364574699619
"Cc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)o1
",2.88522,0.644776280547,2.7812587018813577
"CCC(=O)Nc1ccccc1SCc1cc(=O)n2nc(C)sc2n1
",3.10022,0.69876646882,2.4533119895103805
"CCN(C(=O)NCCNC(=O)c1ccccc1Cl)[C@@H](C)C(C)C
",3.1458,0.7393224165160001,2.5924344071686267
"CCCCN(C)C(=O)Cn1cc(Br)ccc1=O
",1.8693,0.838326516182,2.1972866487301883
"CC[C@H](C(=O)[O-])[C@@H]1CCOC2(CCOCC2)C1
",0.7383,0.743331154068,4.595298120833293
"CC[NH+](CCCC#N)Cc1cccc(Cl)c1
",2.04858,0.757574702598,4.0370607770369205
"Fc1ccc(-c2noc(CSCC3CCOCC3)n2)cc1
",3.5355,0.8255295242280001,2.3612877891666617
"C[C@@H](C(=O)N(C)CC(=O)N[C@H](C)c1ccccc1C(F)(F)F)n1cccn1
",2.7987,0.830279942453,3.2017518087312102
"CC[C@@H](C)[C@@](C)(CC)C[NH2+]C1CC1
",2.1746,0.653477913356,4.910838862878585
"CC1(C)CN(C(=O)Nc2ccc(O[C@H]3CCOC3)cc2)CCS1
",3.2136,0.906686442431,3.078397389347738
"CC[C@H](C)[C@@H](C)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
",2.9715,0.7771578298199999,2.8934456448933665
"Cc1ccc(C(=O)Nc2ccccc2)cc1NCC(=O)N1CCNC1=O
",2.21102,0.771596838749,2.0778561006902727
"Cc1ccc(C[NH+](C)CC(=O)NCc2ccc(C)c(F)c2)o1
",1.36664,0.855680257712,3.559172960262484
"CCN(CC)c1ccc(C(=O)N/N=C(/C)c2cccnc2)cc1
",3.0818,0.650699976116,2.118369832145431
"CN(C)c1ccc(NC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1
",1.4863,0.834664160834,3.0085002586944287
"O=C(c1ccc(F)cc1F)N1C[C@H]2CC[C@@H]1C[NH+](Cc1ccccc1)C2
",2.2843,0.897422530138,4.729776445529604
"CCCCCNC(=O)c1cc(=O)[nH]c2ccccc12
",2.4481,0.808801629506,1.822397661473236
"COc1cc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)ccc1O
",1.2611,0.630340355874,4.453389353302368
"O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccccc1Br
",4.4347,0.532285763446,2.039629636569204
"Cc1ncoc1C(=O)Nc1ccc(C#N)cc1
",2.107,0.854957949666,2.2296579279944027
"[NH3+][C@@H]1CC[C@H](n2cncn2)C1
",-0.3864,0.619283121018,4.562000438985992
"Cc1cc(NC(=O)Cc2ccccc2N)ccn1
",2.15342,0.811754972362,1.9286715345891992
"Cc1ccc2c(c1)[C@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2
",0.44572,0.676316714727,4.3577171270113215
"CCOC(=O)[C@]1(NC)CC[C@H]([NH+](C)C[C@@H]2CCCCO2)C1
",0.14400000000000002,0.703248124692,4.806606781585823
"C[C@@H](NC(=O)NCc1ccccn1)c1cccc(OC(F)F)c1
",3.2434,0.844621839631,2.52193089123047
"O=C1C(N2CCN(c3ccccc3)CC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
",3.5013,0.479537944466,2.4440938606241307
"CCN(C[C@H]1CCOC1)C(=O)c1ccc([S@@](C)=O)cc1
",1.9226,0.8384967777410001,3.155022972256024
"CC(C)C[C@@H](NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1
",2.6412,0.856831987964,2.63341647026682
"C[C@H](SCc1csc(-c2ccc(F)cc2)n1)C(=O)NC(C)(C)C
",4.4856,0.82468538665,2.715741744992094
"Cc1csc(CN(C)C(=O)c2cccc(F)c2Cl)n1
",3.51622,0.8485875633300001,2.3115152157138663
"CCOC(=O)c1cnc(NCCN2CCOCC2)[nH]c1=O
",-0.3093,0.7195339278120001,2.3850136204321704
"Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccc(N(C)C)cc1
",3.53462,0.35498683796,2.2269924233764837
"CCN(C1CCCCC1)S(=O)(=O)c1cc(N)ccc1F
",2.7512,0.864975770192,2.253632438748081
"COc1ccc(Cl)cc1NC(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1
",3.1012,0.901333164454,2.5369762851179782
"CC(C)CN(C(=O)c1cnc(NN)c(Cl)c1)C1CCCC1
",3.0614,0.639873571301,2.435489774278324
"COc1ccc(NC(=O)C(=O)NC[C@H](C)c2ccc(F)cc2F)cn1
",2.2268,0.8135509475849999,2.734855310440482
"O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccc2c(c1)OCO2
",2.9306,0.397730840441,2.297262104848276
"O=C(CCOCc1ccccc1)N1CC=C(c2c[nH]c3ccccc23)CC1
",4.3905,0.63459705102,2.272558846453405
"OCC[C@@H]1CCC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)C1
",0.8396,0.856518267387,4.134191935077062
"CC(C)NC(=O)C[C@@H](C#N)NCC(F)(F)F
",0.94518,0.758653631616,3.242514960901836
"O=C(CCC1=c2ccccc2=[NH+]C1)NCc1ccc(Cl)cc1Cl
",0.9545,0.842629873777,3.127520192554254
"CN(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1
",4.2155,0.747635640551,1.5967320054074108
"N/C(N[C@H]1CCOc2ccccc21)=[NH+]\Cc1ccc(Cn2cncn2)cc1
",0.3351,0.45918086823,3.499348840449688
"CC[NH2+][C@@H](Cc1ccc(CC)s1)[C@@H]1CN(C)CCO1
",1.1355,0.8588926719230001,4.385165552623536
"Cc1nn(C)cc1[C@H](C)NC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
",1.48812,0.893650871033,3.4584133387773504
"Cc1c(Cl)ncnc1NC[C@]1(C)CCCO1
",2.41942,0.82609736119,3.4161130847292287
"C[NH+](C)CCNc1ccc(S(C)(=O)=O)cc1
",-0.3535,0.769747047005,3.112017527226687
"C[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(SC(F)F)cc1
",4.8664,0.581238831923,2.9578383694703465
"CCc1ccc(Cl)c(CC)c1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
",3.9686,0.7213280555789999,3.0511024683729393
"Cc1csc(/C(C#N)=C/c2ccc(-c3ccc(F)cc3)s2)n1
",5.3833,0.586023295122,2.5508859945493954
"COc1ccc(Cl)cc1CN1C(=O)N[C@@H](CCc2ccccc2)C1=O
",3.4018,0.788940578539,2.5236474815272043
"Cc1ccc(CN(C)C(=O)[C@@H](C)Sc2nncn2C)o1
",1.85572,0.7926857582819999,2.9596843208562515
"COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)c(O)c1
",2.739,0.536831074189,3.4318304957019024
"C[C@@H]1CCCN(c2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])C1
",-0.462,0.589977656096,4.079441271005818
"CC(C)(C)OC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
",0.8844,0.666897552451,3.4312757071579747
"C=CC[C@H](O)/C=C/c1ccccc1
",2.6368,0.6932604632260001,2.6795968749822383
"C[NH+](C)CC[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc(Cl)cc1
",3.3987,0.697698432288,3.3437758455575395
"CCCn1cc[nH+]c1[C@H](O)C1(N2CCOCC2)CCCC1
",1.3906,0.902122950952,4.423591584163633
"COC[C@H](C)[NH+]1CCN(C(=O)c2ccc(Cn3ccccc3=O)o2)CC1
",-0.1348,0.803500564888,3.9350541820046416
"Cc1ccc2c(c1)[C@@H]([NH2+]CCn1cnnc1C1CC1)CCCO2
",1.94122,0.922865122395,3.912163394983893
"CC(C)CCO[C@H]1CCN(C(=O)c2cccc(C[S@](C)=O)c2)C1
",2.8423,0.763035731049,3.125688914124135
"COC(=O)Cc1ccc(NC(=O)/C=C/c2cc(Cl)ccc2OC)cc1
",3.716,0.612592731744,1.9648096977151024
"C#CCN(CN1CCSC1=S)[C@@H]1CCc2ccccc21
",2.9003,0.6176491241800001,3.5420668769208774
"O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc2c(c1)CCC2
",5.093,0.8023989010529999,1.9335736204321687
"NC(=O)CCN(C(=O)CCC1CCCCC1)c1ccccc1
",3.2555,0.8263015086419999,2.0668684121318113
"CC(=O)Nc1c(C)cc(NS(=O)(=O)c2cccc(Cl)c2)cc1C
",3.71604,0.855336793546,1.9950184330234624
"Cc1ccc(C(=O)N2CCC([NH+]3CCC[C@H]3C(N)=O)CC2)cc1
",0.13222,0.854220608434,4.044686835721769
"COc1ccc(CC(=O)N[C@@H]2CCC[NH+](C3CCCCCC3)C2)cc1OC
",2.1326,0.7520079738950001,3.866948882574123
"C[NH2+][C@@H](Cc1nc(C(C)(C)C)cs1)[C@H]1C[NH+]2CCN1CC2
",-0.8724,0.794722504731,6.219031293215172
"O=C(NCc1ccc(Cn2cccn2)cc1)C1C[C@@H]2CC[C@H](C1)C21SCCS1
",4.1601,0.7685511348530001,4.775555084159548
"COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1
",1.0409,0.495540340973,3.4674380172973205
"CC(C)(CCS(C)(=O)=O)C[NH2+]Cc1cc(F)ccc1Br
",2.1125,0.8058541765780001,3.5054214557687966
"Cc1c(C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)cnn1-c1ccncc1
",1.95412,0.8808532919130001,2.776191670120017
"Cc1cc2cc(C[NH+]3CCCC[C@@H]3[C@H]3CNC(=O)C3)oc2cc1C
",2.12314,0.910514833617,4.6728958020160265
"O=C(CCc1ccccc1)N[C@@H]1CCSc2ccc(F)cc21
",4.1116,0.884926122472,2.503573543490731
"CCOC(=O)NC(=O)/C(C#N)=C/Nc1ccc(OC(F)(F)F)cc1
",2.67728,0.62711777662,2.527851975587652
"CN(C)C(=O)c1ccc(CNC(=O)NC[C@@H]2CCC[C@@H]2O)cc1
",1.3486,0.774426678431,2.798052135277981
"CC[C@@H](C)NC(=O)c1cc2ccc(OC(=O)[C@H]3COc4ccccc4O3)cc2oc1=O
",3.0667,0.377525585903,3.164209531815636
"COC(=O)c1ccc2c(=O)nc3n(c2c1)C(=S)S[C@H]3C(=O)NC1CCCCC1
",2.5529,0.605026268328,3.3338907519013983
"CO[C@H]1CCCN(C(=O)NCCC(=O)Nc2ccc(C)cn2)C1
",1.53902,0.869844272186,2.6695181101653827
"O=C1NCC[NH+](CCc2ccccc2)[C@@H]1CC(=O)N1CCCCCCCC1
",1.1853,0.825790606999,4.2586804682114785
"Cc1nc(CCC(=O)N2C[C@@H](C[NH+]3CCCCCC3)[C@@H](CO)C2)n[nH]1
",-0.42848,0.674514048458,4.568084511942328
"O=c1c([N+](=O)[O-])c(NCc2ccsc2)nc2ccccn12
",2.2763,0.590757667502,2.5482159281244776
"C[C@@H](CC(=O)NC[C@@](C)(O)c1ccsc1)c1ccc(F)cc1
",3.4047,0.839332995334,3.1837984362311325
"COc1cc(C(=O)NCc2ccc(C)cc2)ccn1
",2.32862,0.914192235381,1.7239258666014408
"CO[C@H]1CCC[C@H](C(=O)N2CCC(O)(c3cccnc3)CC2)C1
",2.0968,0.930650880787,3.214681789998261
"CCCS(=O)(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C
",3.2625,0.5586287447730001,4.375418022743017
"Cc1ccccc1Cc1noc(CNc2cc(F)c(F)c(F)c2)n1
",3.99822,0.691948103947,2.3374766953927324
"C[C@@H]1[C@@H](c2nc3ccccc3[nH]2)[C@@H](NC(=O)c2ccccc2F)N(Cc2ccco2)[C@@H]1C
",4.6751,0.459172666158,3.86309713301504
"O=[N+]([O-])c1ccccc1C[C@@H]1CCC[C@H]1[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",2.9241,0.627172521112,5.262839206062852
"C[NH+]1CCCCC[C@@H]1C(=O)NCCCn1nnc2ccccc21
",0.3949,0.801844332074,3.9221659878899215
"COc1ccc2c(=O)c(NC(=O)NCc3ccc(F)cc3)c[nH]c2c1
",2.9975,0.6750290202429999,2.0958553531863924
"CCN(C(=O)CCSc1nc(C)n[nH]1)[C@@H](C)c1cc2ccccc2o1
",3.95122,0.625214277357,3.327360157583543
"CCc1nsc(N2CCN(c3nnc(C)c(C)c3C(N)=O)CC2)n1
",0.93284,0.890749719396,2.763548073794841
"Cc1cnn(-c2ccccc2)c1NC(=O)c1cc(C2CC2)on1
",3.29842,0.788420005927,2.4485698429039044
"CN1CCN(C(=O)c2cn(C)nc2C(=O)[O-])CC1
",-1.8288,0.655600271325,2.727733793338853
"CNc1sc(C(C)=O)c(C)[n+]1CCSC
",1.95132,0.639200235912,3.679164657265456
"O=C(Nc1ccnn1C[C@@H]1CCOC1)c1c[nH]c2nccc(Cl)c12
",2.7016,0.757591378984,3.2830376331511357
"CCC[NH2+][C@H](c1cc(F)cc(F)c1)c1ccc(Br)o1
",3.3831,0.8769086575730001,3.963079155227621
"Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCCN3C(=O)Cc3ccc(F)cc3)c2)n1
",4.36294,0.649914893491,3.5619424132005464
"COc1cccc(C2=Nc3nnnn3[C@H](c3c(Cl)cccc3Cl)C2)c1
",4.1024,0.666393301391,2.9896639224806165
"CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(NC(C)=O)cc1
",3.2528200000000003,0.610558252454,2.6801262308221223
"C[C@@H](COCC(F)(F)F)NC(=O)[C@H](C)n1c(=O)oc2ccccc21
",2.2391,0.872695162712,3.2402404584539313
"Cc1nc(SCC(=O)Nc2nc3c(s2)CCC3)c2ccccc2n1
",3.61422,0.556619881686,2.342723573220788
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1ccc3c(c1)OCO3)CC2
",0.6986,0.816921237079,4.901571188252699
"CCN(CC)C(=O)c1cc(-c2ccc(Br)cc2)on1
",3.5861,0.842377223876,2.080733994322776
"CCN1CC[NH+]([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2[O-])CC1
",0.49982,0.642028453203,4.299830093753905
"CN(C(=O)/C=C/c1cncc(F)c1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",2.0481,0.79054204687,3.5335648069812784
"COCCCN1C(=O)c2ccccc2N[C@]1(C)c1ccc(Cl)cc1
",4.1171,0.798131978659,2.8011159654071154
"O[C@@]1(c2ccccc2)CC[NH+](C[C@H]2C=NN=C2c2ccc3c(c2)OCO3)[C@H]2CCCC[C@@H]21
",2.5552,0.7788522343600001,4.915244040497986
"C[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1c2ccccc2C[C@H]1C
",1.9189,0.83193233622,2.9713988558510547
"C[NH2+]C[C@H](C)C(=O)N(C)[C@H](C)c1cccc(Cl)c1
",1.6887,0.8748090651799999,3.797591009449908
"COC(=O)c1sc2ncc(C(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2c1C
",4.8490199999999986,0.185219914459,2.5817663858215045
"COc1ccc(CC/C([O-])=N/S(=O)(=O)c2ccccc2C(F)(F)F)cc1
",2.7943,0.56145787943,2.6243623171993047
"Cc1ccc(NC(=O)C(C)(C)c2cccc(Cl)c2)cc1C(=O)N(C)C
",4.26652,0.850860233157,2.14680829702624
"COc1ccc(NC(=O)NN(c2ccccc2)c2ccccc2)cn1
",3.965,0.669200295326,2.1820518684211105
"COCCC[NH+]1CCC(Nc2nc3ccccc3cc2CO)CC1
",1.2228,0.676422953511,3.5461284083856226
"CCCN[C@H](c1cnccn1)C(C)(C)[NH+](C)C
",0.4404,0.7701977129500001,4.081208783194697
"Cc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
",4.46382,0.77908605012,2.40563826352661
"CCCC(C)(C)NC(=O)c1nn(-c2ccccc2)c(C)cc1=O
",2.8494200000000003,0.91621828692,2.288146366380426
"CCOc1ccc(NC[C@H]2CCCCO2)cn1
",2.4613,0.852030605053,2.602563806606069
"CC[C@H](NCc1nnc(-c2ccccc2)s1)c1cc(C)ccc1OC
",4.76302,0.63558502711,2.6622985378652317
"O=C1NC2(CCCCCC2)C(=O)N1C[C@@H]1COc2ccccc2O1
",2.4712,0.845427553185,3.2844242205540097
"CCCC(CCC)CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
",4.1067,0.7048161183580001,2.1251987202328912
"Cc1nnc(-c2ccc(NC(=O)N(C3CC3)[C@@H](C)c3ccco3)cc2)o1
",4.3955199999999985,0.7044010156910001,2.9371338077842672
"C[NH+]1CCC(C[NH+](C)CCOc2cccc(Br)c2)CC1
",0.2673,0.7769566278669999,4.912453684124562
"CC(C)CN(CC(N)=O)C(=O)c1ccc(-c2nc(C3CC3)no2)cc1
",2.1975,0.8331746203129999,2.344845885006073
"CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2F)cc1
",3.7355,0.802085462939,1.921562750568752
"CN(C1CC[NH+](Cc2cccc(-c3cnn(C)c3)c2)CC1)S(C)(=O)=O
",0.5258,0.859564609919,3.600596291121697
"CCCN(CC#N)Cc1cn[nH]c1-c1cccc(C)c1
",3.1207,0.808185876817,2.517928750857024
"Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)Nc1cccc(Cl)c1
",4.20522,0.4616796709800001,2.1938348529469143
"Cc1cnc(N(C)Cc2ccc(O)cc2)c([N+](=O)[O-])c1
",2.64022,0.681569989058,2.26294460658025
"CN1C[C@@H](c2n[nH]c(=O)n2-c2ccccc2Oc2ccccc2)CC1=O
",2.2986,0.784183332103,2.870176252690712
"CCN(CC)C(=O)c1nc(CCc2ccccc2)nn1-c1ccccc1
",3.5345,0.6408218146469999,2.2927131817713526
"NC(=O)[C@@H]1CCN(C(=O)[C@H]2CCCc3sccc32)c2ccccc21
",3.1738,0.899428107976,3.374183303835972
"CCS[C@@H]1CCC[C@H]1NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.8708,0.832385304219,3.2091825955928086
"CN1CCCc2cc(NC(=O)CCc3cccs3)ccc21
",3.7018,0.907499476748,2.0896060416175413
"CCC1(CC)CC(=O)N(c2cc(C)c(Br)cn2)C1=O
",3.22222,0.789538983125,2.9147512059679563
"N#Cc1cc(NCc2ccncc2)nc2ccc(Cl)cc12
",3.76698,0.7750067571870001,2.26992836192019
"Cc1nc2ccc(C(=O)N(C3CC3)[C@@H]3CC([O-])=NC3=O)cc2nc1C
",0.90894,0.8412816704070001,3.5723850763267704
"CC(=O)NCC#CCOc1cccc2cccnc12
",1.7531,0.8553233644580001,2.3919695029650767
"COc1ccc(F)c(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2OC)c1
",1.8466,0.834306373645,2.8638235295087515
"COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1Cl
",3.9432,0.479850251014,3.5849201979306797
"CC[NH2+][C@H]1CCCC[C@H]1C[C@@H]1CCCN(S(C)(=O)=O)C1
",1.1902,0.839520038118,4.33696699217521
"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",4.6616,0.642386605367,2.5649375432179884
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(-n2cnnc2)nc1
",2.1202,0.547191079391,2.5074320962099783
"CC(C)(O)CCN1C(=O)N[C@@](C)(c2ccc(Cl)s2)C1=O
",2.3295,0.8386722315139999,3.220908851797008
"Cc1csc([C@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1
",2.1216,0.752696769863,3.167621888383544
"CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1
",4.4908,0.735280403311,1.4882260014175248
"CC[C@H](C)NC(=O)CC[NH2+][C@H]1C[C@H](C)CC(C)(C)C1
",2.0694,0.764990145018,4.468983592150566
"CCCCn1nnnc1CN1CCC[C@H]1Cn1cc(C)cn1
",1.6427200000000002,0.784408182487,3.0915396492599614
"CCCn1c([C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21
",3.971,0.642639025383,2.5588935297988
"C[S@@](=O)c1ccc(C[NH+]2CCC(OC3CCCCC3)CC2)cc1
",2.3206,0.895737006547,4.15280748223992
"CC(C)CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
",2.2588,0.666095693394,2.2917840020966604
"COc1ccccc1S(=O)(=O)NCCO
",-0.0342,0.767565638653,1.804978146946505
"c1cncc(C[NH+]2CCC([C@H]3CC[NH+](C4CCCC4)C3)CC2)c1
",0.7239,0.8542033290600001,5.370273550411762
"COc1ccc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2c1
",0.6284,0.862298577756,2.1644808303564727
"CCC(=O)Oc1ccc2c(c1)O/C(=C\c1cn(C)c3ccccc13)C2=O
",4.1099,0.391052901244,2.438183543517715
"CC(C)c1cc(C(=O)NCC[NH+](C)C2CCCCC2)on1
",1.3752,0.8419411381399999,4.022666639200288
"COc1ccccc1-n1cnnc1SCC(=O)c1ccc(C(C)C)cc1
",4.3743,0.438867048016,2.114142379276551
"CC1(C)C(C(=O)N2C[C@H]3C[NH2+]C[C@@H]3C2)C1(C)C
",0.3202,0.716577908202,4.678754472990859
"CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@H]1CCc2ccccc21
",2.3846,0.733870034017,2.6977828789112266
"CCc1cccc(C)c1NC(=O)c1cnc(SC)nc1-c1ccccc1
",4.98862,0.491021802563,2.1572244998586707
"Cc1ccccc1C(=O)Oc1cccc(-n2cnnn2)c1
",2.18992,0.544685163137,2.037589900381727
"Cc1cc(C)n(CC(=O)NCCOc2c(C)cccc2C)n1
",2.31198,0.834324355071,2.0846181869471607
"O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1
",2.5267,0.527089841006,2.3385729753070765
"O=C(CNC(=O)c1ccoc1)NNC(=O)CC1CCCCC1
",1.1272,0.718914339667,2.2988134670768665
"CCc1c(C)nn(C(=O)COc2ccc(C)cc2Br)c1C
",3.85246,0.8137875723960001,2.326680867395732
"C[C@H]([NH2+]C[C@@H]1CC[C@H](C(=O)N(C)C)O1)c1ccccc1
",0.9468,0.883479310393,4.197521387779605
"Cc1cccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)c1C
",3.0152400000000004,0.902582929744,2.3281066364567806
"O=C(/C=C/NCc1ccc(Cl)cc1)c1cc(Cl)sc1Cl
",5.1945,0.573225393576,2.5594853008859424
"CC[C@@](O)(Cc1nc(C)cs1)C(C)C
",2.7911200000000003,0.828877186057,3.319772845800686
"C[C@@H]1CCN(c2cc3c(cc2Cl)[C@H](O)C(=O)N3)C1
",2.1717,0.8217925905169999,3.377342701757601
"C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O
",2.0232,0.649832512377,2.594129438153788
"C[C@@H](CNC(=O)NCc1ccc([S@](C)=O)cc1)Oc1ccccc1
",2.6907,0.806429981214,2.8843457177647536
"C[C@@H]1COC[C@@H](C)N1Cc1c(F)cccc1[N+](=O)[O-]
",2.3431,0.6240915767499999,3.3492606216570677
"O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1cccc2ccccc12
",4.9317,0.535678482965,2.126400125141135
"CN(C)S(=O)(=O)c1cccc(NC(=O)CSCC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2)c1
",2.9318,0.621409838493,3.731938659469142
"C[NH2+][C@H](c1ccc(Cl)cn1)c1cc(C)ccc1OC
",2.33462,0.932712185858,3.410722116040393
"C=CCn1c(SCc2noc(CC)n2)nc2sccc2c1=O
",2.8817,0.388850101236,2.6948552253186246
"CN1CC[C@@H](C(=O)Nc2nnc(SCc3cccs3)s2)CC1=O
",2.6988,0.6457804001399999,2.9556722145225613
"COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)c([N+](=O)[O-])cc1OC
",4.12044,0.432223451072,2.960128767675071
"O=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(C(F)(F)F)cc1
",4.2585,0.42411678263,2.413762270819088
"O=C(Cc1c(F)cccc1Cl)NNC(=O)c1cccnc1
",1.8778,0.855948443908,1.9828355369901869
"C[C@@H](CS(C)(=O)=O)[NH+](Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1
",1.3834,0.836302501568,4.877885055007315
"Cc1ccc2ncc(C(=O)N(C)Cc3ccc(Cl)cc3)n2c1
",3.5683199999999995,0.7230878452989999,2.212014920462192
"C[C@H]([NH2+]CCc1ccco1)[C@@H](C)C(=O)[O-]
",-0.84,0.6981187733249999,4.727484874869791
"C[C@@H](SC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)C(=O)NC1CC1
",5.2765,0.574418075458,2.9590001555593237
"C[C@H](SCC(=O)NC[C@H]1CCCO1)c1ccccc1Cl
",3.4294,0.856099189674,2.9320650630599587
"COc1ccc(CN2CCO[C@@H](C#N)C2)c(OC)c1OC
",1.43678,0.826286134936,2.9853972780529627
"COC(=O)c1c(C2CC2)csc1NC(=O)c1ccccc1C
",3.97282,0.838406251207,2.0755160431892783
"Cc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1NC(=O)c1ccncc1
",3.53272,0.531962277748,2.3241613908165095
"CC(=O)Nc1ccc(CC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1
",1.6859,0.6916763614589999,2.6130088404340928
"C[C@@H]1CN(C(=O)C2(C)CCCC2)C[C@@H]1[NH+](C)C
",0.5581,0.762541803629,4.537568921151394
"C[C@@H](NC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1)C(C)(C)C[NH+](C)C
",1.4019,0.717492423732,3.9554938641304465
"CC1(C)SC(=S)N(N)[C@H]1NO
",0.2773,0.323200059284,4.569694066557247
"NC(=O)[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccnc2Cl)C1
",0.8338,0.573058639652,3.012743959560262
"CCN(CC)C(=O)CN(C)C(=O)Cn1nnc(-c2ccc(C)cc2)n1
",0.97532,0.758060068694,2.3082539117619265
"COc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1
",3.4095,0.476184465473,2.159393653759059
"O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
",4.7076,0.5919704561069999,2.17343085558716
"COCCCCC(=O)NC[C@@]1(O)CCSC1
",0.7873,0.663734451398,3.2065530847292294
"COc1ccc([C@H](NC(=O)CNC(C)=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1
",1.3985,0.638784934935,2.6266386421190884
"COC(=O)CCCOc1cc(F)ccc1[N+](=O)[O-]
",2.0659,0.33860970686399994,1.9715670743435627
"O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H]1c1ccncc1
",3.6498,0.81413559003,3.0233231127227373
"Cc1cccc(CN2CCN(C(=O)CCC(=O)N(C)C)CC2)c1
",1.5076200000000002,0.8346104289820001,1.9236662152815267
"CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)cc1
",3.8213,0.799382806695,2.2148487035038205
"Cc1cc(C)n2nc(C(=O)NC3CC(C)(C)CC(C)(C)C3)nc2n1
",3.0758400000000004,0.907759688607,2.7855310288420885
"COc1ccc([C@H]2C(C#N)=C(N)N([C@@H]3N=NC(C)=C3c3ccccc3)C3=C2C(=O)CCC3)cc1
",5.01848,0.67381896845,3.761182449076888
"C[C@H]([NH2+][C@H](CO)c1ccccc1F)c1ccc(Cl)c(Cl)c1
",3.4905,0.846356151311,3.7206428113172194
"COC(=O)CCN(Cc1ccncc1)C(=O)c1ccoc1C
",2.18852,0.76710164439,2.2767121909336545
"CC(C)(C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1O)N2
",4.0011,0.549098585177,3.6588558710522503
"CCc1nn(-c2ccccc2C)c(CC)c1C(=O)NC[C@@H]1CCCO1
",3.2143200000000003,0.8642073623459999,2.844531121830564
"CC(C)(C)OC(=O)[C@H](C(=O)[O-])[C@@H]([NH3+])c1ccc(Br)cc1
",0.4399,0.6468109792600001,3.9182106096186624
"C=CCOc1ccc(C[NH+]2CCC(NC(=O)c3cc(C)oc3C)CC2)cc1
",2.43854,0.737155866399,3.3867475402596003
"O=C(CCCc1nc2ccccc2s1)Nc1ccccc1-n1cncn1
",3.8384,0.54714117068,2.2090344844686545
"Nc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2cccs2)s1
",4.3052,0.5785763106840001,3.015589387786965
"Clc1cccc(-c2n[nH]cc2C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)c1
",2.0468,0.860479847933,4.281100832108649
"C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)C(=O)c1cc(C#N)cn1C
",3.81438,0.8295836151970001,3.3831426517171876
"C1CC[C@@H](Cc2nc(C3CC[NH2+]CC3)no2)OC1
",0.622,0.872145040283,4.163321061013838
"C(=N/Nc1ncnc2c1oc1ccccc12)\c1c[nH]c2ccccc12
",4.3033,0.366509851786,2.5281053900227963
"CCOCCC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",3.8843,0.778243858384,3.0105040583549063
"C[C@](O)(CNC(=O)c1cc(C#N)cs1)c1ccccc1
",2.25728,0.907096952021,2.901195514662445
"CCOC(=O)[C@H](C)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.7592,0.5111508657230001,4.2681835975090525
"O=C1N(C2CCCC2)C[C@H]2C[C@@H](c3nc4c(s3)CCCC4)[NH+]3CCC[C@]123
",2.2852,0.866499245575,5.409502816136987
"N#CC(C#N)=Cc1ccc(OC(=O)c2ccccn2)cc1
",2.73136,0.48555693332,2.3565897742783233
"C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[C@@H]1CCCO1
",2.9361,0.849931120701,3.1648480134668655
"COC(=O)[C@H]1CCN(C(=O)CC(=O)[O-])C1
",-1.8521,0.431409407843,3.1490369589540452
"COc1ccc([C@H](O)[C@H]2C[NH+]3CCN2CC3)c(C)c1
",-0.38028,0.809231573672,5.172738571978966
"COC(=O)N1CCC(CNC(=O)C(=O)N[C@@H](C)c2ccccc2)CC1
",1.4584,0.815436497753,2.525244636766331
"C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccc(Cl)c2)[C@@H](C#N)C(=O)N3)C1
",2.88338,0.8043010018979999,3.862149032168373
"O=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCCCCCC2)cc1
",3.1271,0.655935088248,2.0625791884522666
"C=CCC/C=C/CC[NH2+]C1CC1
",1.6247,0.440840718535,4.369180022946299
"C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)c3ccccc3-n3cnnn3)cc2)C1
",1.6531,0.659346803347,3.926201075082126
"Cc1nc(C(=O)N2C[C@@H](C)C[C@H]([NH3+])C2)cs1
",0.54402,0.79395863402,3.9088971357294025
"COCc1ccccc1NCC(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.2753400000000004,0.7565559561499999,2.3293551575892177
"CCc1nnc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2CC)s1
",4.55874,0.601471206549,2.5466737465764115
"[NH3+]C[C@@H]1CC[C@@H](C(=O)N(CC(=O)[O-])CC(=O)[O-])O1
",-4.8957,0.467195091727,5.154889086372987
"O=C(Nc1ccnn1Cc1cccs1)c1ccc(OC[C@@H]2CCCO2)cc1
",3.803,0.6533836103890001,2.7175638404496887
"O=C1NC(=O)[C@H](Cc2ccc(-n3cccn3)cc2)S1
",1.7664,0.932110434605,2.8115142522061145
"Cc1csc(CNCc2c(Cl)cccc2Cl)n1
",4.04812,0.8839365587000001,2.1743627356867097
"CCC[C@H]1[C@@H](C)CCCN1C(=O)CCc1nc(-c2ccco2)no1
",3.6894,0.7847762850100001,3.3200287887858053
"C[C@@H]([NH2+]CCS(=O)(=O)N1CCOCC1)c1ccc(Cl)s1
",0.6879,0.843621622671,3.842422437739368
"O=C1NCCCC[C@@H]1Sc1nnc(-c2cccnc2)n1Cc1ccccc1
",3.1492,0.7271010457879999,2.8182669173727657
"CCC[C@](C)(NC(=O)c1nc(C(C)C)n[nH]1)C(=O)[O-]
",-0.0334,0.773416184276,3.774831706751568
"Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2
",3.9207,0.465439080429,3.101007723701217
"COc1ccc(C(=O)NCc2ccccc2Cl)cc1CN1CC(=O)N2CCC[C@@H]2C1=O
",2.6118,0.74478088759,2.74984715913714
"CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O
",4.3282,0.485508980928,2.482635801988149
"CCOC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S
",2.8566,0.423256905338,2.7540217279104797
"O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2ccccc2F)CC1
",2.7596,0.763061801478,2.11853535531355
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(OCc3cscn3)cc2)c1
",4.7166,0.525067674544,2.692387183233146
"CCC[NH+]1CCC[C@H](CNC(=O)Cc2ccc3c(c2)OCO3)C1
",0.7789,0.8280911057320001,4.0662259190035845
"C[C@@H]1CN(C2CCN(CCO[C@@H]3CCCC[C@H]3C)CC2)CCO1
",2.7668,0.771861088037,3.386832252355605
"CNC(=O)[C@@H]1CCCN1c1cc2c(cc1Cl)[C@H](O)C(=O)N2
",1.0403,0.772711762656,3.465128752961782
"Cc1[nH]c2ccc(Cl)cc2c1CN1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1
",3.83332,0.525678994057,2.7369544819607867
"CCC(C)(C)NC(=O)CNc1cccc(C(=O)N2CCC[C@H](O)C2)c1
",2.0002,0.7388484852600001,2.686658654922088
"COc1ccc(F)cc1NC(=O)[C@@H]1Cc2ccccc2N1C(C)=O
",2.7506,0.937340036305,2.454295461591352
"Cc1ccc2ncc(C(=O)N[C@@H](C)c3nc(C4CCCCC4)no3)n2c1
",3.56442,0.7561668476440001,3.090662406536865
"CCOc1ccc(CN(C)C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)cc1
",2.6583,0.784526594165,3.0616385898304284
"C=CCOCC1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
",3.21516,0.5823349298839999,2.3725683444024064
"CNC(=O)c1cc(C)ccc1NC(=O)[C@H]1C[C@@H]1c1c(F)cccc1F
",3.37502,0.8761232552730001,2.9368987259891526
"CCc1ccc(NC(=O)c2ccccc2SC)cc1
",4.2232,0.8096980928280001,1.6327284307040042
"Cc1cc(F)cc2c(NC[C@H](O)c3ccsc3)c(C#N)cnc12
",3.761,0.742883818371,3.1546788202245537
"COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC
",3.85642,0.480826746015,2.8423142920042728
"COc1cc(/C=C/C(=O)Nc2cc(F)c(F)cc2F)ccc1OC(C)C
",4.5516,0.576876641729,2.1677395653033145
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1
",3.4649,0.5777610276749999,2.9144157186544337
"N#Cc1csc(C[NH+](CCCO)[C@@H]2CCc3ccccc32)c1
",2.07458,0.861329185636,4.36916408487552
"CC(C)NC(=O)N1C[C@@H](C)C[C@@H]1c1cccc(F)c1
",3.3266,0.857031167395,2.9697987873375418
"CC(=O)N1CCc2cc(NC(=O)C(=O)c3c(C)nn(C)c3C)ccc21
",1.76734,0.686597323086,2.3679168470363727
"O=C(NCCn1ccc2ccc(Br)cc21)[C@H](c1ccccc1)n1cnnn1
",2.7961,0.512387577498,2.9783006978011968
"Cc1c(NC(=O)CC[NH+]2CCC(C)(C)C2)cccc1[N+](=O)[O-]
",1.54662,0.645770161568,3.897207966567653
"CCCC(=O)N1CCO[C@H](c2ccc3cc(OC)ccc3c2)C1
",3.5484,0.84568750042,2.575249137599487
"[NH3+][C@H]1C=C[C@H](C(=O)Nc2ccccc2OCC(F)(F)F)C1
",1.7528,0.8383995693619999,3.7738574001766354
"C[NH2+]C1CCC2(CC1)C[NH+](Cc1ccccn1)Cc1ccccc1O2
",0.9337,0.8867727544339999,5.010949685707667
"CN(C[C@@H]1CCC[NH+](C)C1)c1cc[nH+]c2ccsc12
",1.0763,0.9025870810299998,5.6526246668426525
"Cc1cccc(OCCN2CCC([NH+]3CCCC3)CC2)c1
",1.51692,0.8933529695419999,3.386691511251028
"CCOC(=O)[C@H]1CCCN(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)C1
",0.9184,0.7581305361920001,3.867421820283833
"O=C1CC(C(=O)Nc2ccc3c(c2)OCCO3)=c2ccccc2=[NH+]1
",-1.1223,0.772536514587,3.2028090677262817
"Cc1nc(CN(C)C(=O)C[C@@H]2C(=O)NCC[NH+]2Cc2ccc(F)cc2)cs1
",0.52262,0.769720898911,4.206214500761602
"CCN(CC(C)(C)O)S(=O)(=O)c1cc(C)ccc1C
",2.08494,0.904705612003,2.323507028296888
"Cc1nonc1Cn1ccnc1C#N
",0.4945,0.7003363416680001,3.115066354922908
"C[C@H](CCCO)NC(=O)/C=C/c1cc(Br)ccc1F
",2.8786,0.78208244367,2.7308236120770104
"CCCc1nnc(NC(=O)c2cc(C)nn2CC)s1
",2.26772,0.912762053461,2.376250104627564
"C[C@@H](NC[C@H](O)c1ccccc1Cl)c1cccc(-c2ccncc2)c1
",4.7862,0.640769812214,2.785688358096173
"O=C(Cc1csc(COc2ccccc2)n1)NCc1ccc2c(c1)OCO2
",3.3097,0.6669685422199999,2.1309421156841744
"O=C1O[C@@H](C(=O)NCc2cccc(NC(=O)C3CCC3)c2)Cc2ccccc21
",2.8231,0.77857583228,2.5762392694281746
"COc1cc(C)c(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1OC
",3.62294,0.7343468529780001,2.0182419236048617
"CC[C@@H](NC(=O)N(Cc1ccc(F)cc1)C1CC1)c1c(C)nn(C)c1C
",4.00134,0.818434113927,2.9052136004696933
"O=C(CSc1ccccc1F)Nc1ccccc1C(=O)NCc1ccco1
",4.0795,0.5800288594290001,1.9878987429031088
"COC(=O)COc1ccc(OC)c(N)c1
",0.8292,0.599015464044,1.804177771711984
"CC[NH+](CC)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1
",2.4896,0.843500566137,3.6845246212888494
"COc1ccc(F)c(N[C@@]2(C[NH3+])CCO[C@@H](C)C2)c1
",1.4258,0.8779288318790001,3.8908345414962993
"CCCc1nn(C)c2c1nc([C@H](C)Cl)n2CCS(C)(=O)=O
",2.0667,0.762556530148,3.5632065814614178
"Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3ccco3)c3cc(Cl)ccc32)c1
",4.83022,0.561645096468,3.4812599599078564
"COC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1
",2.57599,0.572753362644,3.0198176930911966
"COc1ccc(-c2nc(C)c(C(=O)Nc3nc4ccc(F)cc4s3)s2)cc1
",5.12822,0.496486037446,2.126796091708151
"Cc1cccc(-c2nnc(SC[C@H](O)CO)n2C)c1
",1.23582,0.815299967916,2.6707732045745
"CC(C)[C@H](NC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)N1CCCC1
",3.2272,0.8675806823569999,2.856022838951185
"CC[C@@H]([NH2+]C[C@@H]1C[NH+]2CCN1CC2)c1ccccc1Br
",0.0463,0.799375052695,6.029951577692041
"Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(NCCCn3ccnc3)nc21
",2.3886,0.462815410795,2.5199466801910257
"CCNC(=O)NC(=O)[C@@H](C)Oc1cccc([N+](=O)[O-])c1
",1.2078,0.62970323476,2.4661752765672063
"O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccccc1F
",3.5005,0.353313399882,2.9680548919493632
"C#CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)CC1
",0.5429,0.45024512879,2.300774937808999
"O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(-n2ccnn2)cc1
",2.4305,0.519646270459,2.3231678313609048
"CN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
",2.1394,0.475402200691,2.4146715122739995
"CCc1ccc([C@@H](C)NC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1
",3.0187,0.885377502683,3.1721942646204138
"[NH3+][C@@H]1CC[C@H]([NH2+]CCc2cc(F)cc(F)c2)C1
",0.2337,0.7778104295430001,4.899921011452396
"O=C(CNC(=O)C(=O)Nc1ccc(Cl)cc1Cl)NCc1ccccc1
",2.3645,0.69694547779,1.8422771702425749
"CC(=O)N1CCC[C@@H]1c1nc(C[NH+](C)Cc2ccccc2N2CCCC2)cc(N(C)C)n1
",2.0411,0.721897397463,4.115639016471007
"COc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1OC
",2.6683,0.8451333860860001,2.042463807991867
"C[C@H](O)CN(C)C(=O)NC[C@@H](C1CCCCC1)[NH+](C)C
",0.102,0.666036472896,4.194127276285329
"CNC(=O)c1ccc(N[C@@H](c2ccccn2)C(C)C)c([N+](=O)[O-])c1
",3.1586,0.618138314568,2.770326784000286
"CC[C@@H](C)n1ncc(C(=O)OCC2CCOCC2)c1C1CC1
",3.3149,0.7431902063879999,3.1624676191731136
"Cc1cnc(NC(=O)c2[nH]nc(C(C)C)c2Br)s1
",3.31282,0.891387578934,2.8475567132760577
"COC[C@@H](C)NC(=O)c1cncn1-c1ccc(F)cc1
",1.7761,0.912549143376,2.6489358992778307
"C[C@H](O)[C@@H]([NH3+])CNC(=O)[C@@H]1Cc2ccccc2S1
",-0.1891,0.730627710599,4.04098710629217
"CN(Cc1nccs1)C(=O)c1ccn(C)c(=O)c1
",1.114,0.844218975159,2.4984674259919157
"CC(=O)c1ccc(NC(=O)N2CCN(C(=O)C3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1
",1.909,0.538898943947,3.2411114259529703
"CCCCO[C@@H](C)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",1.74,0.8130336777699999,4.208449678444573
"CNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
",3.0694,0.7940391522300001,2.1292458063123885
"O=C(CNC(=O)NCc1cccc(Cn2cncn2)c1)NC1CC1
",0.4042,0.69961884331,2.1959485230535627
"CN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1C(=O)[O-]
",2.2839,0.8071513113009999,2.635126242904045
"CC[C@@](C)(C(=O)Cc1ccn(C2CCCCC2)n1)[NH+](C)C
",1.8131,0.8744429882770001,3.9455761343223497
"O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cc2c(F)cc(Br)cc2[nH]1
",3.7942,0.6237786226250001,2.2994321600472785
"c1cc(CC[NH2+][C@H]2CCCC[C@H]2[C@@H]2CCC[NH2+]2)cs1
",1.1386,0.8212931032240001,5.415991927468497
"Cc1ccc(C[NH+](C)Cc2cnc(S(C)(=O)=O)n2C[C@@H]2CCCO2)o1
",0.58192,0.7882454506479999,4.271790336118153
"N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1C[C@@H]1[NH3+]
",0.76678,0.8183344103319999,4.004314472990858
"CCOc1ccc(C(=O)Nc2cccc(C[NH+]3CCC[C@H]3C(N)=O)c2)cc1
",1.3702,0.697377285805,3.703042903937375
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4cccnc34)cc2)C1
",4.1537,0.65715735963,2.83711902796089
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1Cc1ccccc1
",4.60494,0.643037697453,1.9635253342791987
"CC[C@@H](NC(=O)Nc1ccc(C(=O)NC)cc1Cl)c1ccccc1O
",3.678,0.636630692537,2.5472900930491797
"COC(=O)c1cccc([N+](=O)[O-])c1NC(=O)OC(C)(C)C
",2.7284,0.519076327284,2.1601879560965056
"O=S(=O)(c1ccc(NCc2ccc(F)cc2C(F)(F)F)nc1)N1CCOCC1
",2.8725,0.7492747282800001,2.3870105032425446
"O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1ccccc1Cl
",4.6476,0.616189980677,2.3184097030437645
"CN(Cc1cc(=O)c2ccccc2[nH]1)Cc1[nH]cc[nH+]1
",1.3023,0.75800987564,3.538812081863586
"Cc1ccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1
",4.03956,0.7191992335259999,2.4971867492186366
"Cc1cc(C(=O)Nc2[nH]ncc2C(N)=O)nn1-c1ccccc1
",1.25502,0.679518340402,2.447776222677975
"CN(C)c1ccc(C(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1
",3.4428,0.703498742832,2.2928256673792418
"COC(=O)c1nn(C)c(C)c1NC(=O)Cc1ccc(F)cc1
",1.83542,0.88063898144,2.125087203340604
"O=C(NNC(=O)c1cccc(Br)c1)Nc1ccncc1
",2.3106,0.7378324556010001,1.9496801678610731
"C[NH+](C)C[C@H]1CCCCN1C(=O)CCc1nncn1-c1ccccc1
",0.7255,0.8562949524510001,3.545529307096001
"NC(=O)[C@@H]1COCCN1Cc1ccc(Cl)nc1
",0.4211,0.8122288131919999,2.86421676814453
"Cc1cc(=O)n2cccc(OS(C)(=O)=O)c2n1
",0.34132,0.738462108962,2.4474896587636334
"CC(C)CN(C(=O)Nc1ccc(NC(=O)C(C)C)cc1)C1CC1
",3.9334,0.806578572975,2.03010280026912
"O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc2ccccc2c1
",2.6429,0.842372149358,2.5045100763267705
"Cc1ccc(C(=O)NCCN(CCO)C(=O)c2ccc(C)cc2)cc1
",2.16794,0.814145337511,1.8499756317810387
"CCCc1cc(NC(=O)C(=O)N2CCC[C@@H](CCC(C)C)C2)n(C)n1
",2.9859,0.795685737932,3.083629892380282
"CNC(=O)CNc1cccc(C(=O)N2CCC(C)CC2)c1
",1.7166,0.8938441782559999,1.94358990465642
"C[C@H](O)Cc1ccc(-c2ccc(Cl)c(Br)c2)o1
",4.2858,0.878968453789,2.7822943663442032
"O=C1CCCN1CC[C@H]1CN(Cc2ccc(F)c(F)c2)c2ccccc21
",4.0811,0.775982206606,2.8148248680753265
"CCn1cnnc1CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccncc2)cc1
",2.0171,0.667285524847,3.171831855943916
"COC(=O)[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1)c1ccccc1
",3.5831,0.777428321073,3.006082610987105
"COCC(=O)N1CCC[C@H](c2cccc(Nc3nc(C)cc(C)n3)n2)C1
",2.5844400000000003,0.8856690995350001,2.945856884707343
"C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCCC[C@H]1C(N)=O
",0.2643,0.850205099376,3.00533379274958
"CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)c1
",2.93328,0.534588752746,2.471933297589601
"CCn1nc(C)c(S(=O)(=O)N2CCN(C[C@H]3CCOC3)CC2)c1C
",0.86264,0.7950287112279999,2.922504187194105
"O=C([O-])[C@H](Oc1cccc([N+](=O)[O-])c1)c1ccccc1
",1.4648,0.61257834586,2.742904305871237
"O=C(CSCc1cc(-c2cccs2)on1)NCC1(O)CCOCC1
",2.294,0.781389965007,2.798293683110897
"O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1)c1ccc(Cl)cc1
",5.4816,0.412943793448,1.8988283361553704
"Cc1cccc2[nH]c(CNC3CC[NH+](C)CC3)nc12
",0.63802,0.771070268378,3.5901023700979438
"Cc1ncsc1COC(=O)c1ccc2c(c1)[nH]c(=O)n2C
",1.98852,0.75459086082,2.5821440115664576
"N#Cc1ccc(CCC(=O)NCC2(c3ccc4c(c3)OCO4)CCCCC2)cc1
",4.2378800000000005,0.768679280741,2.412088631928466
"O=C(COc1ccc(Br)cc1)Nc1ccccc1SC(F)F
",4.7813,0.6923192273700001,1.963648419221496
"COc1ccccc1[C@H](NC(=O)NCC(=O)NC1CC1)c1ccccn1
",1.7574,0.711611097944,2.6477435790940387
"CC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C)o2)SC1=S
",1.95382,0.606809187228,3.722413282235364
"CCC(CC)N(CCO)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",-0.2146,0.68568806508,4.215786770831385
"O=S(=O)(Cc1ccccc1)NCc1ccc(CN2CCOCC2)cc1
",2.1384,0.824839187148,1.9181271055127844
"CC[NH+](CC)CC(=O)Nc1ccccc1Oc1cccc(F)c1
",2.4812,0.8230461716490001,2.8862668735655497
"CC(C)[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Sc2ccncc2)C1
",0.1867,0.8566347936650001,4.756840927563061
"CC(C)n1nccc1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.7891,0.7841191142499999,3.384322536539118
"C=CCOc1ccc(OCC=C)nn1
",1.6062,0.647712810301,2.676285201076753
"CCCNC(=O)[C@@H](C)NC(=O)Nc1ccc2c(c1)CCC2
",2.2115,0.779679711702,2.409507577922584
"C#CCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3
",2.107,0.583462889617,2.7856604729577423
"COc1ccc(NC(=O)N[C@H]2C[C@@H]2C)cc1OC(F)F
",2.8265,0.8687418263519999,2.8043965070545607
"Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1
",2.45576,0.579879678884,4.34980342492922
"COc1ccc(OC)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
",3.34944,0.473564194739,2.2657930387611
"Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C)cc1
",1.14762,0.8325848662809999,1.9806628767610928
"COC(=O)c1cc(C(=O)Nc2ccccn2)cc([N+](=O)[O-])c1
",2.0287,0.5276228632559999,1.980937732974903
"CN(CCOc1ccccc1F)C(=O)Cn1nnnc1C(C)(C)C
",1.6471,0.809147515483,2.42448175503897
"C#CCN(C(=O)OC)[C@H](CC=C)c1ccoc1
",2.5984,0.578021045761,3.909665888439129
"CNC(=O)CCNc1ccc(C(=O)NC)n[nH+]1
",-1.1967,0.632759969215,3.609539904262816
"C[C@H]1Cc2cc(-c3cc(CNC(=O)COc4ccccc4F)no3)ccc2O1
",3.4993,0.690522676963,2.773809760881166
"O=C1Nc2c(Cl)ccc(Cl)c2C12OCCCO2
",2.5352,0.78906481159,3.3607023450676072
"Cn1cnc(CCNC(=O)C2(C#N)CCCCC2)n1
",0.94788,0.8869835520489999,2.9446668922424664
"COC(=O)c1oc(Cn2nnc(-c3ccc(C)cc3)n2)cc1C
",2.38484,0.688190808389,2.417823796642473
"O=[N+]([O-])c1c(Br)sc(N2CCOCC2)c1[N+](=O)[O-]
",2.1636,0.620641845612,2.9992370900421506
"Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccc(Cl)c(Cl)c2)N(CCO)C3=O)c1
",4.2434400000000005,0.552248927164,3.142494723209815
"C[C@@H](CCl)CS(=O)(=O)[N-]c1ccc(Br)cc1
",3.659,0.754983959031,4.19690521353066
"CC(=O)N[C@H](CC(=O)N1CCCCC[C@@H]1c1cccn1C)c1ccc(C)cc1
",4.04472,0.8187458484669999,3.032931618870413
"Cc1noc(C)c1CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",4.11854,0.651917928129,2.353456821032463
"Cc1cc(NC(=O)NCc2cnn(C)c2C)cnc1Cl
",2.4070400000000003,0.853901629744,2.4048450261606678
"CC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1
",3.6938,0.588008787209,2.1942728918641357
"CC[C@@H](NC(=O)Cc1cc2ccccc2[nH]c1=O)C(=O)OC
",1.1384,0.821025759371,2.565400450804729
"COc1ccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(N)=O)cc1
",1.2177,0.71772850457,2.7681407930968143
"CC(C)c1nn(C)cc1CN1CCN(CC(F)F)CC1
",1.9262,0.8312511052789999,2.5940539772096187
"Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1
",2.13932,0.815342879682,2.9006878371101426
"CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
",3.6486,0.673265102887,2.339685157442428
"Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C(=O)[O-])cc2)cc1
",2.82932,0.6388075336069999,3.3896408429950564
"CCOc1ccc(NCc2nc(C)cs2)cn1
",2.85732,0.878238385155,2.2821030025626907
"Cc1ccc(Sc2ccc(NC(=O)COC(=O)c3n[nH]c(=O)c4ccccc34)cc2)cc1C
",4.48664,0.394323705261,2.2993988195388724
"Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C
",3.2836,0.5219631840860001,2.3558860947052693
"CCS[C@H]1CCCC[C@@H]1NC(=O)N1CCN(CC(=O)NC(C)C)CC1
",1.9025,0.754100239872,3.1986164899643064
"C[C@@H](NC(=O)CSc1nc([C@@H]2CCCO2)n[nH]1)c1ccccc1
",2.6257,0.792497918139,3.203219948854331
"O=C(NNC(=O)c1cccc(Br)c1)C(=O)N1CCCCC1
",1.2226,0.5952018556409999,2.05985770126659
"Cc1ccc(NC(=O)CSCC(=O)Oc2ccc(C)cc2)cc1
",3.58074,0.6339668574189999,1.8076301871750164
"Cc1ccoc1[C@@H](C)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",4.5613199999999985,0.8558094937980001,3.79909724096096
"Cc1cccc(Cl)c1NC(=O)[C@@H](C)OCC(F)(F)F
",3.55432,0.9001710164929999,2.6004341682900294
"O=C(C1=Cc2cc(F)ccc2OC1)N1CCCN(c2ncccn2)CC1
",2.1304,0.8300059210359999,2.481312687844227
"O=C(NCC1CCC(C(=O)[O-])CC1)c1cc(Cl)ccc1F
",1.7652,0.927631019988,2.4493383153923816
"C[C@H]1CCC[C@H]([NH+]2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1
",0.6176,0.864577766599,4.150633344597509
"O=C(Cc1cc(F)ccc1F)NCC1(c2ccc(F)cc2F)CC1
",3.6335,0.808022848513,2.3129992375564523
"CO/C([O-])=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cnn(C)c1C
",2.14812,0.7741837171989999,3.961251896074186
"CC(C)N(C(=O)c1cc(Br)c[nH]1)C1CCC1
",3.1803,0.896197088348,2.5967506220388508
"C[C@H]1CN(CCCCNC(=O)Cc2c[nH]c3cc(Cl)ccc23)C[C@@H](C)O1
",3.3694,0.7132692462610001,3.0344639086804905
"COc1ccc(NC(=O)CN(C)C(=O)C2=NN=C(c3ccc(C)s3)C2)cc1
",2.71102,0.827284704305,2.63036705495543
"CN(CCCOc1ccccc1)C(=O)C[NH+]1CCCSCC1
",0.9357,0.769594768152,3.8364064761830385
"CC[C@H](NC(=O)C(=O)Nc1cccn(C)c1=O)c1cccs1
",1.6528,0.8480700078229999,2.838482922431462
"CCC[NH+](C)C[C@H]1CCN(Cc2cccc([N+](=O)[O-])c2C)C1
",1.64982,0.620605412712,3.981586582511081
"O=C(Cn1c(CCc2ccccc2)nc2ccccc21)N1CCCCCC1
",4.2241,0.654926788795,1.9457480772226368
"C[C@H]1OCC[C@@H]1C(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1
",3.3267,0.91338655892,2.929908834802568
"N#CCCN1CC(=O)Nc2ccccc21
",1.35878,0.794052042817,2.3839717592332548
"Cc1ccc([C@H](NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCO3)cc1
",3.96182,0.524548871859,2.854860387118599
"CCc1ccc(C[C@@H]([NH3+])Cc2cccc(Cl)c2)nc1
",2.6931,0.891624038259,3.1365981682900297
"CC(CO)(CO)NC(=O)CN1CCN(c2ccc(F)cc2)C1=O
",-0.0728,0.702965862155,2.477926586160649
"CCOc1ccc(N[C@H](C)C(=O)NCc2ccccc2C)cc1F
",3.64962,0.793075759943,2.3503149793869884
"CC(C)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)n[nH]1
",2.8972,0.874861709202,2.2938936191276795
"Cn1cc(C[NH+](C)Cc2cccc(C#N)c2)cn1
",0.50668,0.864355172,3.900087727680504
"CCC[NH+](CC)[C@H]1CC2(CC[C@@H]1[NH3+])OCCO2
",-0.7927,0.712024494996,6.049610409983248
"CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c[nH]c2ccccc12
",1.6187,0.810815416009,3.919489549862156
"Cn1c(N2CCC[C@H](C(=O)NCC[NH+]3CCCC3)C2)cc(=O)n(C)c1=O
",-1.9047,0.679080082764,4.106355531932018
"CC(C)n1cccc1C(=O)N[C@H]1CCc2cc(N)ccc21
",3.0685,0.840347294897,2.887282023815674
"C[C@@H]1CC[NH+](CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[C@H](C)C1
",-0.979,0.739868991514,4.646126747996034
"CS[C@@H]1CC[C@@H](NC(=O)N2CCC(CC(=O)N3CC[NH+](C)CC3)CC2)C1
",0.4391,0.7563062489650001,4.299547692464275
"C[C@H]([NH2+]Cc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
",3.2146,0.774426698466,3.2270978223368845
"Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(Br)cc3)cc21
",5.043,0.437915277723,2.2963564787444892
"CC(C)n1cc(N2Cc3nc(N4CCC[C@H](C)C4)ncc3C2=O)cn1
",2.6507,0.8560845878389999,3.2991374056875515
"Cc1n[nH]c(C(=O)NCc2cccc(F)c2)n1
",1.18222,0.8477279854269999,2.3922261972251704
"COc1c(CN2CCN(CC(=O)N[C@H]3CCC[C@H](C)C3)CC2)c(C)nn1C
",1.54962,0.822520971101,3.1617335291016855
"FC(F)Oc1ccc(CNc2cccc(-n3cnnc3)c2)cc1Br
",4.2433,0.6511767050680001,2.439377954491692
"CCC[C@@H](C)NC(=O)NCc1nnc2ccccn12
",1.7171,0.867177035684,2.6916468862387486
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc(-c3ccncc3)n[nH]2)CC1
",2.2062,0.6814687898399999,2.545885046724204
"Cc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3ccccc3)no2)cc1
",3.12872,0.737700064628,2.351996614788309
"CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc(C)c1C
",3.00634,0.8870576398360001,3.0182840102700883
"O=S(=O)(c1ccc(Nc2ccccc2Cl)nc1)N1CCCCC1
",3.6532,0.888548260592,1.9871236890577502
"C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccccc2C#N)C1=O
",2.68678,0.827114037235,2.8737152309666385
"C[C@@H]1C[C@H]1[C@H](NC(=O)C(=O)Nc1cccc(F)c1)c1ccc(Cl)cc1
",3.9311,0.784167077694,3.068388481694289
"CCC[NH+]1CCC(NC(=O)c2c(O)cc(Cl)cc2Cl)CC1
",1.8861,0.7936020436,3.7486303578327007
"CC[C@@](C)([C@@H]([NH3+])[C@@H]1CCO[C@]2(CCSC2)C1)[NH+](C)C
",0.2124,0.7958163447679999,6.238430896187238
"Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1cccc([N+](=O)[O-])c1
",2.81152,0.50080511627,1.9320684683256812
"CS[C@@H](C)C[NH2+][C@H]1CCCCC1(C)C
",2.2701,0.764073641448,4.800388962672399
"CC[NH2+][C@H](C)c1cccc(OC[C@@H](C)C(N)=O)c1
",0.8311,0.765402447537,3.845947524363567
"CCc1noc(CSc2ncc[nH]2)n1
",1.6474,0.783482576691,2.7837121053919494
"C[NH+]1CCCC[C@@H]1CN1CCN(Cc2c(F)cccc2N2CCCC2)CC1
",1.6107,0.8485549546719999,3.9101032006027343
"CN(CCC#N)C(=O)CC[NH+]1CCC(N2CCC[C@H]2C(N)=O)CC1
",-1.25442,0.640605610664,4.282310157343361
"CC(C)n1cnnc1[S@](=O)Cc1ccc(Br)s1
",2.9908,0.85480238116,3.702633482547148
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H]3N[C@H](c4ccc(C)s4)CS3)ccc21
",2.17072,0.568574498164,3.827862095988233
"C#CCNC(=O)c1ccc(NC[C@H]2CCC[NH+](C)C2)nc1
",-0.2188,0.678286839835,4.273556896197855
"C=C(C)CNC(=O)c1cc(-c2ccc(C)o2)nc2cc(OC)c(OC)cc12
",4.12632,0.638978256136,2.38564350029956
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O
",1.8001,0.600411044107,3.639011004123299
"CC(C)[C@H](NC(=O)N(Cc1cccnc1)C[C@@H]1CCCO1)c1ccccn1
",3.5645,0.7916684568960001,3.1952719594971986
"CCO[C@H]1C[C@@H](NC(=O)NCc2nc(C(C)(C)C)cs2)C12CCC2
",3.5875,0.830889751942,4.067531038786951
"O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccs2)CC1
",2.3599,0.789984192188,3.1792296572013328
"CC(=O)Nc1cc(Cl)nc(NC(C)=O)n1
",1.0468,0.751449553347,2.3084473495731466
"Cc1cc(OCn2cc(Cl)c(C(=O)NN)n2)cc(C(C)C)c1
",2.60832,0.501949731428,2.573236434109834
"O=C(Cc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12
",4.1825,0.587026699087,1.909077431602837
"Cc1cccc(CC(=O)N(CC(=O)N2CCCC2)C[C@H]2CCCO2)c1
",2.16752,0.79722010022,2.6121889224806156
"CC1(C)C(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)C1(C)C
",3.941,0.509288580865,2.5833314526000013
"CCOCCS(=O)(=O)/N=C(\[O-])c1cccc(-c2ccoc2)c1
",1.4198,0.441071908054,3.1309685184770792
"CC(C)c1c(C(=O)NCCO)nnn1Cc1ccccc1
",1.1719,0.846419254092,2.174398248854596
"CS[C@@H]1CCC[C@@H]1NC(=O)C(=O)Nc1c(C)nn(-c2ccccc2)c1C
",2.8279400000000003,0.803910399965,3.251701911699316
"Cc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)o1
",3.5740199999999995,0.8382196887350001,2.818899103476092
"CSC[C@@H](C)NC(=O)N(C)CCOc1cc(C)cc(C)c1
",3.07514,0.8311967923260001,2.8569790800154955
"CN(C)S(=O)(=O)N1CC(c2cc(=O)n(C)[nH]2)C1
",-1.081,0.789691394313,3.147771476945453
"CC[NH+]1CCC(N(C)CC(=O)NC(=O)NCc2ccco2)CC1
",-0.3956,0.690573457965,3.5428003646898105
"Cc1csc(C[S@](=O)[C@@H](C)c2ccccc2)n1
",3.4614199999999995,0.8288804093269999,3.3663383191447043
"Cc1cc(-n2cncn2)ccc1C(=O)N1CC[C@@H](OCCC(C)C)C1
",2.85292,0.80388238235,2.8688554988619814
"O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H]1c1cccc(F)c1
",3.3701,0.8937580757439999,2.829792768634464
"CC1CC[NH+](CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)CC1
",3.1429,0.609113206615,3.59589009625741
"CN1NC(C2NN(C)C(=O)N(C)N2)NN(C)C1=O
",-2.3486,0.445566335067,4.35474832438365
"COc1cccc(-c2noc(N3CC=C(c4c[nH]c5ccc(OC)cc45)CC3)n2)c1
",4.5288,0.5054209787,2.632582424346582
"C/C=C(\C)C[NH+]1C[C@@H]2C(C(=O)NCc3cn4cc(C)sc4n3)[C@@H]2C1
",1.04732,0.806931099509,5.163288556600072
"COc1cc(C[NH2+][C@H]2CC(=O)N(C(C)(C)C)C2)cc2c1OCO2
",0.8867,0.907988087343,3.9681248150470387
"COc1ccc(-c2nnc(SCc3nc4ccc(Cl)cc4n3CCO)o2)cc1
",4.0329,0.438471387086,2.3611152369703543
"COc1ccc([C@@H](O)CN[C@@H]2CCOc3ccc(C(C)C)cc32)cc1OC
",3.974,0.7443188825220001,3.0163197639194976
"Cc1ccc([C@@H]2C[C@H]2[C@@H](C)[NH3+])cc1
",1.72892,0.71595237085,3.74151896877062
"Cc1cc(C)nc(-n2ncc3c2C[C@H](c2ccc(C(C)C)cc2)CC3=O)n1
",4.31524,0.669025644904,2.9855678991541432
"CC[NH+](CC)[C@@H]1CCc2ccc(OC)cc2[C@@H]1N
",0.9345,0.8456385620550001,4.230575932526833
"O=C(OCC[NH+]1CCCCC1)[C@@H]1COc2ccccc2O1
",0.4384,0.835460304274,3.9964327955698913
"CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N[C@@H]3CCCc4ccccc43)c2)CC1
",4.6458,0.534838099949,2.8960494694648236
"COc1ccc(N2C(=O)C[C@@H]([NH+]3C[C@@H](C)O[C@H](C)C3)C2=O)cc1
",0.0192,0.820786532711,4.30623966481255
"Cc1nc(C(C)C)sc1C(=O)N1CCOC(C)(C)C1
",2.82592,0.831719844203,2.6508543733887717
"CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1cccs1
",2.1059,0.859258263267,3.260847148080201
"CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
",2.7535,0.619159855523,3.4137319699265127
"CCN1CC2(CCN(c3ccnc(C)n3)CC2)C[C@@H](c2ccccc2)C1=O
",3.40762,0.820613035551,3.6059829912507033
"C/C=C(/C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
",3.07432,0.8490708221109999,2.208629882863944
"C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1
",0.75262,0.799865783307,5.353949715879239
"C[C@H](C#N)CNC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",1.2180799999999998,0.8634197256,2.628188174868012
"O=C([O-])CC[NH+]1CCC[C@@]2(CCC(=O)N(CCc3ccccc3)C2)C1
",-0.3434,0.795283033822,4.835758736707842
"CN(CC(=O)Nc1ccc(Oc2cccnc2)nc1)C(=O)c1ccccc1
",2.9796,0.721443797165,2.071131878997786
"O=C(C[C@@H](O)c1ccc(Cl)cc1)N1CC2(CC2)c2ccccc21
",3.8419,0.900830881658,3.2310744355226104
"CC[C@@H](C)S(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C
",1.23914,0.8336530656739999,3.3549997678142844
"C[C@H]1NC(=O)CN(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O
",0.7328,0.7874403760009999,2.922019126932712
"CCCNC(=O)c1cccc(CNC(=O)NOC)c1
",1.187,0.6841861595469999,1.973541251216824
"C[C@@H](Cc1cccs1)N(C)C(=O)[C@]1([NH3+])CCOC1
",0.5385,0.884070539642,4.156980855603755
"O=C(Cc1cnc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)s1)Nc1ccc(F)cc1
",2.919,0.642722487131,3.251879467373937
"O=C(NC1CC1)[C@H]1CCC[C@@H](NC(=O)[C@@H]2C[C@@H]2c2ccccc2)C1
",2.7437,0.869379885015,3.214823378555609
"[NH3+][C@@H]1CCCCC[C@@H]1c1nc2ccc(F)cc2n1C1CC1
",3.1685,0.835632602197,3.6366153577363183
"O=C(Nc1n[nH]c(-c2ccco2)n1)c1cccc(Cl)c1Cl
",3.6238,0.750983729754,2.3618420819706305
"CC[C@H]([NH2+][C@H](C)CC(=O)N(C)C)c1c(C)noc1C
",1.17274,0.852706035565,4.370644526982511
"CC(C)CNC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
",1.0769,0.6653820736330001,2.1573025879559875
"Cn1cnc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)c1
",-1.9659,0.672636033201,4.492193332580418
"COc1ccc(C2=NC(C)(C)N(CC(=O)Nc3cc(OC)cc(OC)c3)C2=O)cc1
",2.7185,0.753132212639,2.3932777398744283
"O=C([O-])/C=C/c1ccc(NC(=O)NC2CCCC2)c(F)c1
",1.6529,0.834555515765,2.5021155891414266
"Cc1nc(-c2ccc(C(=O)NCCCc3c(C)noc3C)cc2)n[nH]1
",2.74756,0.669581686144,2.3062915395352555
"CCOC(=O)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21
",3.68432,0.631941056259,3.025325336453683
"C[C@@H](OC(=O)c1cnn2cc(Br)cnc12)c1cccnc1
",2.8048,0.6773725940090001,3.01317438365922
"CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](CO)c2ccccc2)cc1
",3.0237,0.706192770098,2.3759163327750112
"CNc1nc(C2CCN(C(=O)[C@H](c3ccccc3)N3CCCC3)CC2)nc2c1CC[NH2+]C2
",1.6809,0.7533668485130001,3.735016368143447
"COCCCCOc1ccc(Br)c(C)c1
",3.56292,0.719853056907,1.7780583935291931
"COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cccc(Br)c3)C2=O)cc1
",2.3916,0.578738549642,2.074769654145713
"C[C@@H](Cn1cccn1)NC(=O)NC[C@H](O)C[NH+]1CCCCC1
",-0.9995,0.547588334134,4.464948391194202
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)C[C@@H](C)C1CCCCC1
",3.7889,0.782303869926,3.8484235120738486
"CC(=O)C[C@H]1CCCC[NH+]1Cc1ccc(F)cc1Br
",2.5047,0.8994891776,4.426826994326488
"Cc1cc(/C(C#N)=C\c2cnc(N3CC[NH+](C)CC3)nc2)ccc1[N+](=O)[O-]
",1.0921,0.5010837931750001,3.630026569125471
"CC[C@@H](NC(=O)c1ccc(Br)nc1)c1ccc(C)cc1
",4.03362,0.8275074323649999,2.4212853498272797
"COc1ccc([C@@H](O)[C@H](C)[NH2+][C@H](C)CC(=O)N2CCOCC2)cc1
",0.3179,0.768516545466,3.7976515749906183
"CC(C)c1ccc(CN(C)C(=O)CCS(=O)(=O)C2CCCC2)cc1
",3.5159,0.737850212174,2.2760866501438635
"C[C@@H](NC(=O)NCC1CCCCCCC1)c1nncn1C
",2.5358,0.894243149009,2.7545674605822974
"CCN(Cc1cnn(C(C)C)c1)C(=O)c1nnc2nc(C)cc(C)n12
",2.1808400000000003,0.7125577981300001,2.9388077579157734
"COc1ccc(OC)c(C(=O)[O-])c1C(=O)[O-]
",-1.5692,0.649000116443,3.0312473764472316
"COC(=O)CCN1CCN(C(=O)c2ccc(C)s2)CC1
",1.37742,0.796116129664,2.0566820041826475
"CN(Cc1ccccc1)c1ncnc(Sc2ccccc2)c1N
",3.8464,0.7003897086059999,2.1848348361196432
"CCN(CCOc1cccc(C)c1)C(=O)c1cccc(C(C)=O)c1
",3.73872,0.7076659862160001,1.900395375746621
"COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(F)c2)n1N
",2.6765,0.493567310199,2.109445597465552
"CCCN/C(=[NH+]/CC)N1CCN(c2cccc(OC)c2)CC1
",0.2733,0.619756967663,2.86112115938456
"C[NH2+]Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C)c(F)c1
",0.6449,0.90237071677,3.8048258593177895
"Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)C2=O
",3.66154,0.8329910907279999,2.0486372901137138
"Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC[C@@H]4CCCO4)c3N2)cc1
",3.76062,0.784769857669,3.8380196562304865
"COc1ccc2[nH]c(C)c(C(=O)C[NH+](C)CC3OCCO3)c2c1
",0.5552199999999999,0.778436184537,3.887153139751181
"C[NH2+][C@H](C(C)C)[C@H](C)c1ccc(F)cc1Cl
",2.8004,0.8337344816,4.031977904960171
"[NH3+]CC1([C@H](O)c2cc(Br)c3c(c2)OCCO3)CCC1
",1.6659,0.893751463106,3.84990121618553
"OCC[C@@H](O)C1CC[NH+](Cc2ccccc2)CC1
",0.2248,0.7173082008059999,4.115897786852103
"CC(C)COc1cccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)c1
",0.1118,0.7159783048649999,3.578741068304627
"Cn1cc(S[C@@H]2CC[C@@](CO)([NH2+]C3CC3)C2)cn1
",0.5216,0.834781025059,4.971729923477058
"C#CCOc1ccc(F)cc1NC(=O)N[C@@H]1CCCC[C@H]1CO
",2.5103,0.729201318118,3.1171819836507617
"C[C@@H](c1cccc([N+](=O)[O-])c1)N(CC(=O)[O-])CC(F)(F)F
",1.27,0.590049881617,3.3454476703725082
"CCCNc1cccc(Cn2cc[nH+]c2C(C)C)n1
",2.6908,0.862789290354,3.487166892242465
"Cc1cc([C@H](C)NC(=O)/C=C/c2ccc(OCC#N)cc2)c(C)s1
",4.15792,0.772220630877,2.8389581481585164
"N#CCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
",4.66018,0.429019505645,2.7697568138305453
"Cc1csc([C@@H](C#N)C(=O)C2(c3ccc(Br)cc3)CCC2)n1
",4.5122,0.755528851119,3.2081389123431903
"COC[C@H](C)NC(=O)Cc1coc2cc(OC)ccc12
",2.135,0.8816277395209999,2.5754078772998064
"Cc1cc(F)cc(NC(=O)NC[C@](C)(O)c2ccc(F)cc2)c1
",3.30242,0.7951553834999999,2.6311505362008845
"O=S(=O)(/N=C(\[O-])c1ccc(Br)o1)C1CCCC1
",1.4214,0.629004706581,3.4755798387963663
"CCc1c2n(c3ccc(C)cc13)CC[NH2+][C@H]2C
",2.1501200000000003,0.7763877793100001,4.002635998913762
"C[C@H]1CCC[NH+](CCNC(=O)C(=O)Nc2cccc(OC3CCCC3)c2)C1
",1.3775,0.66600052731,3.974750066006076
"Cc1cccc(C[S@@](=O)Cc2nc(CCC(C)C)no2)c1
",3.41552,0.7703200049079999,3.0297636405040698
"CC(C)CNC(=O)[C@H]1CSCN1C(=O)Cc1c[nH]c2ccccc12
",2.3841,0.8748516269359999,2.8442141554523634
"Cc1ccc(CCNC(=O)N[C@H](C)CCCO)cn1
",1.3927200000000002,0.704611358504,2.5929656574046884
"CCN(CC)C(=O)CCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1
",0.6706,0.7036671764820001,2.8936263616811986
"CN1C(=O)CCN(C/C([O-])=N/c2ncn[nH]2)C1=O
",-1.5209,0.547336658081,3.5802563490688377
"CC(C)c1nnc(C[NH+]2CCC(c3ccc(F)cc3)CC2)o1
",2.2946,0.943949303054,3.5734024780658773
"CCN(C(=O)[C@H](C)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1)C1CCCCC1
",2.3563,0.765928077176,3.258668749252818
"CCCOc1ccc(C[NH+](C)[C@@H](C)c2ccncc2)cc1
",2.6463,0.8433634568889999,3.6668161269670874
"Cc1cc(C)c(NC(=O)CNC(=O)N[C@H]2CCc3cc(F)ccc32)c(C)c1
",3.67616,0.748569722516,2.665194571218919
"CCc1ccc(CN(C)C(=O)[C@@H]2CCO[C@H]2C)cc1
",2.6324,0.830856473065,2.994659214936068
"CCCCCO[C@H]1Cc2ccc(OC)cc2[C@H]1O
",2.8601,0.7830964664740001,2.92900684655398
"O=C([O-])c1ccc(CN2CC[NH2+]CC2)c(Br)c1
",-0.8084,0.831007709056,3.9057002356867097
"C/C(NC[C@@H]1CCCO1)=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
",1.4401,0.605575689688,3.0487829337329067
"Cc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(C)cc3)[NH2+]2)cc1
",3.01214,0.8915649002220001,3.735343050044009
"COCCCNC(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.1484,0.686343523035,3.9247959678566735
"CCOc1ccc(COc2ccccc2OC)nc1
",3.0679,0.789565926282,1.7591348176503914
"C[NH2+][C@@H](Cc1ncccc1C)c1cccc(Br)c1C
",2.93794,0.913759720499,3.5917592713379265
"CCCN1C(=O)CCc2cc(NC(=O)N3CCNC(=O)[C@@H]3CC)ccc21
",2.1181,0.8682379301880001,2.9232111694451905
"CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccc(OC)c(O)c2)N3)cc1
",5.4268,0.369121069537,3.4527454353972753
"Cc1ccc(OCc2nc(-c3ccncc3)no2)c(Br)c1
",3.78152,0.697963580128,2.098617390923973
"Cc1ccccc1[C@@H](O)CNC(=O)c1ccc(Br)s1
",3.28242,0.882222315571,2.5269978780142672
"COc1cc(N)ccc1S(=O)(=O)N1CCC(C)CC1
",1.6980000000000002,0.864261695341,2.062494801512683
"Cc1nn(C)c2c1nc(CCl)n2C[C@@H](C)C[NH+]1CCCC1
",1.13182,0.852010808754,4.751389716123367
"CC[C@H](C)S[C@@H]1CCCCC[C@@H]1C#N
",3.990580000000001,0.635898733134,3.7639896861107367
"FC(F)(F)c1ccc(C[NH+](Cc2nc(C3CC3)no2)C2CC2)cc1
",2.7133,0.876576101047,3.907808894427173
"Cc1n[nH]c(C)c1NC(=O)CNC(=O)NCc1ccc(F)cc1
",1.60354,0.679378290089,2.118189532589218
"CC(C)Cn1nccc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
",4.0437,0.669424908831,1.9399970907091504
"Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCc2c(Cl)ccc(F)c21
",3.31592,0.7915214834309999,2.7432534206165133
"C[C@H]1CC(C)(C)CC[C@@H]1[NH2+]Cc1c[nH]cn1
",1.6879,0.809370106299,4.896399443421711
"COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1
",1.7662,0.588789635965,2.3946888531451584
"C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1
",3.24362,0.410676670286,3.218591389371836
"C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)COc3c(Cl)cccc32)C1
",2.5699,0.831818723528,3.1514146352779804
"Fc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1
",2.5957,0.794475187145,2.013713142871545
"NC(=O)[C@H](Sc1nc([O-])c2cnn(-c3ccccc3)c2n1)c1ccccc1
",2.2078,0.423519374945,3.1394272576094515
"Cc1ccc([C@H]2CN(S(=O)(=O)C3CC3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",0.93212,0.897036166034,5.363301633359129
"Cn1c([C@H]2CCCN(C(=O)CCc3cccnc3)C2)n[nH]c1=S
",2.21149,0.874871843167,2.9402463403966888
"CC(C)Oc1cncc(C(=O)N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c1
",3.0951,0.896592216908,3.2317569959985786
"CCOc1cc(N(C)[C@H](C)c2ccc([S@](C)=O)cc2)ccc1[N+](=O)[O-]
",3.9283,0.532603154238,3.258068674838256
"O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1nccs1
",1.4432,0.5777147560729999,2.705985466783037
"COc1ccc(-n2ccc3c(c(C)nc4ccn(-c5ccccc5)c(=O)c43)c2=O)cc1
",4.0068199999999985,0.407558339821,2.4551196068003254
"C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(C)CCC#N)c2C1
",2.88848,0.7548447059479999,2.8935183040124404
"C[NH2+][C@@H](C)CC(C)(C)Cc1nc2ccccc2s1
",2.8368,0.8767408518500001,3.7140766507574265
"CCCCOc1ccccc1NC(=O)N1CCCC[C@@H]1c1[nH]cc[nH+]1
",3.7668,0.7607470902210001,3.4860558877071712
"Cc1ccncc1NC(=O)N1CCC(CN2CCc3ccccc32)CC1
",3.69662,0.892790395536,2.2882717971559683
"Cc1cc(Cl)c(N)cc1S(=O)(=O)N[C@@H](C)C1CC1
",2.30742,0.836532789077,2.799139773507017
"Cc1cccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Cl)cc2)c1
",5.07504,0.450736399212,2.5511715357702283
"CN(C)C(=O)COc1cccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)c1
",3.6113,0.304641845511,2.278764215476276
"Cc1c(C)c2c(OCC(=O)N[C@H](C)CO)cc3c(c2oc1=O)CCC(C)(C)O3
",2.38924,0.762616094253,3.291988955662993
"Cc1c(C(=O)Nc2cccc(Oc3ncccn3)c2)oc2c1C(=O)CC(C)(C)C2
",4.5777199999999985,0.668755172548,2.610267360545617
"CCc1cnc(CCNC(=O)N[C@@H]2CCC[C@H]2SC)s1
",2.8313,0.843065153855,3.5849427958534785
"C[C@H](O)CCC(=O)N[C@H](C)c1nccs1
",1.4813,0.809990740769,3.0974379705545934
"CC[NH2+][C@@H](C)c1ccc(-c2cccc(Cl)c2)s1
",3.7128,0.844429765659,3.5382100373752987
"Cc1cc(C)n(-c2ccc(N3CCN(Cc4cccnc4)CC3)nn2)n1
",1.99634,0.7215352830230001,2.288967748572972
"CC(C)n1cnnc1C[NH2+][C@@H]1CCCOc2cc3c(cc21)CCCC3
",2.7151,0.925763311292,3.964049776010648
"Cc1nn(C)c(C)c1NC(=O)CSC[C@@H](O)CO
",0.06184,0.7009147050669999,2.899596381526658
"C/C(=C/C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)C1CC1
",2.6236,0.8479102705320001,2.7412148232196607
"C[C@@H]1Oc2ccc(NC(=O)[C@H]3CCCN(c4nc5ccccc5s4)C3)cc2NC1=O
",3.8708,0.647951916242,3.1105384756126297
"Brc1ccc(-c2nn3cnnc3s2)cc1
",2.6153,0.686231291928,2.42796074118154
"C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1
",4.1492,0.430466241343,3.622679865753886
"COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccn(C)n2)CC1
",1.2461,0.7572273076739999,2.2617063612307096
"CN(c1cccc(F)c1C#N)[C@@H]1CCSC1
",2.63908,0.78686781418,3.1545407770369214
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CC[C@]3(CCOC3)C2)C1
",-0.126,0.7645106444490001,5.091810433250728
"Cc1cc([C@@H](Br)c2cscc2C)c(C)s1
",5.21916,0.642422832069,3.4618977281848142
"CCOC(=O)c1c(NC(=O)c2ccc(SC)cc2)sc2c1CC[NH+](CC)C2
",2.8599,0.568883607172,3.6468255914618335
"COc1ccc(/C=C2\Oc3ccccc3N(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
",3.8191,0.465716973933,2.3691329618734702
"C[C@@H]1CC(C(=O)N[C@@H]2CC[NH+](C)[C@@H]2c2ccc(F)cc2)C[C@@H](C)O1
",1.4736,0.887211135053,4.648504225301928
"CCCc1nc(Cn2cccc2[C@H](C)[NH3+])no1
",1.1748,0.8558653232889999,3.663387921990683
"CCSc1nnc(-c2ccccc2NC(=O)c2csnn2)c([O-])n1
",1.828,0.690425766374,3.051682971214099
"C[C@H]1CC[C@@H](C)[NH+]([C@@H]2CCC[C@@](CO)([NH2+]C3CC3)C2)C1
",0.0892,0.690164982439,6.171894175043517
"C/[NH+]=C(/NCc1ccc(C(=O)N(C)C)cc1)NC(C)C
",-0.4576,0.535525010913,2.8558414364170783
"CC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
",3.3451,0.7811588870270001,1.85343070608792
"Cc1c(F)cccc1NC(=O)NCc1ccsc1
",3.51732,0.854586771398,2.0020371454489267
"COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)cc1OC
",3.0665,0.833570751375,2.5941165435231657
"Cc1cccc(C)c1NC(=O)c1nnn(-c2nc(C)c(C)s2)c1C
",3.5182,0.772786719848,2.3976223144795292
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NC[C@@](C)(O)c1cccs1
",3.21906,0.6309539714419999,3.2750603941401453
"C[C@H]([NH2+][C@H]1c2ccccc2C[C@H]1C)c1nc(-c2ccncc2)cs1
",3.763,0.76485748206,4.05603477000456
"COc1ccc(CCC(=O)N2CCC[NH+]([C@H]3CC[C@H](C)C3)CC2)cc1
",1.9336,0.889936246591,4.105295839553822
"Cc1cc(C)n(-c2ccc(NC(=O)N[C@@H]3C[C@H]3C)cn2)n1
",2.41404,0.909443165145,2.9958754373119145
"O=C(N[C@@H]1CCC[NH2+]C1)c1cnc(-c2cccnc2)nc1[O-]
",-0.9322,0.798324816492,4.131217053106115
"COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
",1.3918,0.472559545462,4.10812809911614
"CC(C)c1nn(C)c(Cl)c1CN1CCO[C@@]2(CCc3ccccc32)C1
",3.8708,0.8061229717899999,3.7651059153934754
"O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1CN1CCOCC1
",3.7898,0.707232544364,2.200074629221953
"CCCCN(C)S(=O)(=O)N(C)C1CCC([NH3+])CC1
",0.448,0.7822243672,3.3008077336842225
"O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)NC12CC3CC(CC(C3)C1)C2
",1.3946,0.815284397145,4.050351083551751
"[NH3+][C@@H](CCC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-4.3083,0.516596147402,5.319070007806152
"Cc1nc2c3ccccc3nn2c(C)c1CC(=O)NCCCO
",1.54044,0.70699731094,2.299758707885076
"Cc1ccc(C(=O)c2cccc(C)c2C(=O)[O-])c(C)c1
",2.20636,0.803290914763,2.3503311800068225
"COc1ccc(C)cc1[C@H](CC[NH2+]C(C)C)c1ccccc1
",3.4974199999999995,0.812944874298,3.2009554603641814
"Cc1cc(C)n(Cc2cccc(-c3noc(CCc4nc(C)no4)n3)c2)n1
",3.07486,0.5123432484570001,2.4914017014829923
"CCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)[C@H]2CCC[C@H](C)C2)cc1
",2.2005,0.785479468701,3.926876015917762
"Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1
",4.61372,0.837711161281,2.6552260169701167
"Cc1noc(C)c1[C@H](C)NC(=O)CCSCc1ccccn1
",3.1871400000000003,0.7822501044760001,2.964282259371624
"O=C(OCCCc1ccccc1)c1cc(C2CC2)[nH]n1
",3.0767,0.640178038336,2.12660226753998
"C[C@@H]1CN(Cc2ccccc2)C[C@@H]1[NH2+]CCc1cccc(C(N)=O)c1
",1.4119,0.8101077628039999,3.577961435019253
"Cc1ccc(C)c(OC2CCN(Cc3scnc3C)CC2)c1
",4.1117599999999985,0.8164528273270001,2.3256024780658784
"CCN(C(=O)Cc1c(C(=O)[O-])[nH]c2ccc(Cl)cc12)c1ccc(C)c(C)c1
",3.39724,0.7186236374449999,2.713290203002261
"Cc1c([C@H](c2ccccc2F)c2c([O-])cc(C)n(C)c2=O)c([O-])cc(=O)n1C
",1.16734,0.6885195477089999,3.93139615404356
"CCN(Cc1ccccn1)C(=O)CCc1ccc(C(C)C)cc1
",4.1863,0.737990219027,1.969240364689808
"C[NH+]1CCN(C(=O)CN2CCO[C@H](c3ccccc3F)C2)CC1
",-0.4441,0.850861002068,3.77031487186522
"FC(F)(F)CCn1c(=S)[nH]c2cc(Br)cnc21
",3.80879,0.825650845607,2.8519057122753395
"O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1OC[C@@H]1CCCO1
",3.8005,0.714637322325,2.4793650162799974
"Cc1ccccc1Cc1noc(CN2CCN(c3cccc[nH+]3)CC2)n1
",2.10512,0.708076936155,3.0949168021509728
"CCCCCC(C)(C)CNC(=O)[C@@H]1CCO[C@@H]1C
",3.1341,0.700273645167,3.4055917943792657
"Cn1cc[nH+]c1C[C@@H]([NH3+])C(C)(C)N1CCOCC1
",-0.897,0.7937058445399999,4.927755727680505
"O=C(CN1CCc2ccccc2C1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",3.5697,0.781439211623,2.768468529113214
"C[C@H]1CC(C(=O)OCc2ccccc2C(N)=O)C[C@@H](C)O1
",2.0323,0.865020135775,3.194941274207226
"CC/[NH+]=C(/NC[C@@H](O)c1ccccc1F)N[C@@H]1CCS(=O)(=O)C1
",-1.3181,0.415088911646,4.017575933354904
"Cc1ccc(C)c([C@H]2C=CS(=O)(=O)C2)c1
",2.32914,0.731430780511,3.1591093604549823
"C[C@H](Cc1cccs1)N(C)C(=O)c1cc(N2CCNC2=O)ccc1F
",3.12,0.877998544392,2.9982094719311654
"COc1ccc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)c(Cl)c1
",3.621,0.599059374635,1.9218073160451272
"Cc1sc(NC(=O)COc2ccc(Br)cc2)nc1-c1ccccc1
",4.89852,0.6311332408829999,1.8728976869331628
"C[C@H](CNC(=O)N[C@@H]1CCc2c(O)cccc21)C[C@@H](C)O
",2.0857,0.6733170695469999,3.4123784094857412
"CCCCc1nnc(NC(=O)C(=O)NC[C@H]2CCC[C@H](O)C2)s1
",1.4865,0.687288888634,3.1755381966685134
"O[C@@]1(C[NH2+]C2Cc3ccccc3C2)CCc2ccccc21
",1.5512,0.887356079606,3.6890548799371348
"C[C@H](OC(=O)c1ccc(N(C)C)cc1F)[C@H]1CCCO1
",2.616,0.792879705173,3.1966780921361444
"Cc1ccc(S(=O)(=O)NCCBr)cc1
",1.66822,0.858492849797,1.9020753225342428
"CC1=NC(=O)[C@@H](CCC(=O)Nc2cccc(C#Cc3ccccc3)c2)C(C)=N1
",3.8408,0.8036192411319999,3.171307154043559
"COc1ccc(OC)c(NC(=O)N2CCC[C@@H]2c2cccc(C)c2)c1
",4.38122,0.8602900365080001,2.3836511651675067
"CCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccs1)C2
",2.4935,0.85673516866,3.1824100386589453
"Cc1oc2cc3c(cc2c1C)[C@H](C)[C@H](CC(=O)N=c1[nH]c2ccccc2[nH]1)C(=O)O3
",4.01534,0.376050732536,4.010117941988041
"Nc1cc(Oc2cccc(F)c2)ccc1S(N)(=O)=O
",1.8476,0.845181216425,2.0511409553588376
"CC[C@]1(C)C[C@H](C(=O)c2ccc(C)cc2)CCO1
",3.77302,0.736240587646,3.015423624834524
"Cc1cccc(N2C(=O)N(c3cccc(Br)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1
",3.36972,0.685829751047,3.171561105348923
"COc1ccccc1Oc1ccc(NC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1
",3.3426,0.7801597815800001,2.5570175437525258
"O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(Oc2cnccn2)c1
",4.5436,0.446179960277,2.262990815954973
"Cc1c(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)cnn1C
",1.07282,0.930819159857,3.2119409396043386
"CCCCc1ccc(N2CC[C@@H]([NH3+])C2)cc1
",1.8498,0.828354637627,3.0367475328897635
"C[C@@H](CC1CC1)Nc1nc2ccc(F)cn2n1
",2.4689,0.882624084706,3.162278306606068
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)c2cc3ccccc3n2C)CC1
",1.947,0.836733049543,2.624427034755381
"Cc1cc(-c2nc(-c3ccnn3C(=O)Nc3cccc(Cl)c3)cs2)no1
",4.70362,0.527390269532,2.7209950279251984
"C[C@H](NC(=O)C1(c2ccc(F)cc2)CC1)c1cccc(-n2cccn2)c1
",3.9204,0.733474947733,2.7284348472853064
"COc1ccc(-c2ccc(OCCNC(=O)c3cc4ccccc4oc3=O)nn2)cc1
",3.0674,0.35970522077,2.239116011294705
"Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1
",2.50552,0.606048657998,3.826759487871509
"CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
",2.7402,0.887937426651,2.035379003743065
"Cc1cc(C)c2c(CC(=O)Nc3ccc(F)cc3)coc2c1
",4.36994,0.746750060501,2.0445903547053668
"O=C(Nc1ccccc1NC(=O)c1cccnc1)c1ccccc1
",3.5862,0.7531655351719999,1.630376540253755
"CC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1
",3.8136,0.6200904493330001,1.973310395963264
"CCOc1ccc2nc(N(C[C@H]3CCCO3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)sc2c1
",4.4355,0.525062651029,3.5378348817532634
"CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3ccccc32)C1
",1.6374,0.857074943658,2.6248862295949493
"COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C)cc1C(=O)[O-]
",2.78152,0.793465206083,2.4536363004935144
"COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1
",4.32192,0.5415350999849999,2.0871505380331428
"COc1ncccc1CNC(=O)C1=Cc2cc(F)ccc2OC1
",2.3215,0.941982084195,2.399124388358448
"CCn1c(NS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc21
",4.0102,0.582618486628,2.048141620792027
"COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
",3.9778,0.493802301334,3.0399386594691418
"Cc1ccc2c(c1)cc(CN(C(=O)c1cccs1)C1CCCC1)c1nnnn12
",4.2324199999999985,0.5011997518469999,2.636322929278048
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H]3CCSc4ccccc43)ccc21
",2.6766,0.680688536795,2.8752204413487887
"Cc1ccccc1NC(=O)[C@@H](C)[NH+]1CCCN(Cc2ccccc2)CC1
",2.11282,0.8681766766850001,3.548372765229346
"CCOc1ccc(NC(=O)NC[C@H]2CCCO2)cc1Cl
",3.0392,0.8683361560609999,2.3542577327075573
"CCN(C[C@H]1CCCO1)C(=O)c1ccc2ccc(Cl)cc2n1
",3.5293,0.8456277337450001,2.6501846698643554
"CC[C@H](C(=O)Nc1cccc(N2CCOC2=O)c1C)c1c(C)noc1C
",3.68876,0.857810500802,3.11869602192148
"COc1ccc(C(=O)N(C)Cc2cc(C)on2)cc1
",2.26382,0.84756726722,1.925058812900424
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CCCc3sccc32)C1
",1.7082,0.912839166423,3.5825277247638585
"CCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2Cl)cc1OCC
",5.09772,0.671680137792,1.973708818594222
"COC(=O)CC[NH+](C1CCCCCC1)C1CCOCC1
",1.3362,0.618317367374,4.104067937928834
"Cc1cc(OCCn2c(CNC(=O)[C@H]3CCCO3)nc3ccccc32)cc(C)c1Cl
",4.18074,0.589840409918,2.8413216474858127
"O[C@@H](CCC(F)(F)F)Cc1ccc(Br)cc1F
",3.8341,0.8111617176100001,2.7893973450676075
"OCC1(C[NH+]2CCCC[C@H]2Cc2ccccc2)COC1
",0.6754,0.84371648939,4.329003315188954
"FC(F)=C(Br)C(F)(F)F
",3.0517,0.5335478456539999,3.812898336895887
"CC[C@H](C)[NH2+]CCNCc1cccs1
",1.1996,0.662748818398,3.991268271996113
"C[C@@H](CNC(=O)Nc1cccnc1Cl)[NH+]1CCC[C@@H](C)C1
",1.5598,0.745938475111,4.416175968268278
"CNc1ncnc(Cc2nc3ccccc3s2)c1C
",3.02722,0.785803302576,2.4781806917762648
"COc1cc(Cl)ccc1C(=O)Nc1cnn(C(C)C)c1
",3.3783,0.92179693532,2.0726405506361925
"COC(=O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C
",3.3399400000000004,0.784379672131,1.8724550772391562
"COc1cc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)ccc1OC(C)C
",4.5639,0.503774735248,2.1500714413925905
"O=C(CCn1nnc(-c2ccc(Cl)cc2)n1)NCc1ccccc1Cl
",3.3534,0.702828031055,2.0823358515612576
"CCN1C(=O)CCc2cc(NC(=O)CC(c3ccccc3)c3ccccc3)ccc21
",5.1464,0.600219413881,2.1219811945419043
"C[C@@H]1C[C@@H]1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
",2.0284,0.909238598134,2.7334801830911086
"CCCN[C@@]1(C#N)CC[C@H](Sc2cccc(OC)c2)C1
",3.60178,0.847282239787,3.53511364605591
"COc1cccc(/C=N\N2CCOCC2)c1O
",1.0669,0.808198417341,2.411126550443381
"CC(C)OCCS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]
",-0.7506,0.690622193376,3.775728509449909
"COc1cc(C(=O)Nc2c(C)cnn2-c2ccccc2)cc2c1OCCO2
",3.21282,0.7567114504000001,2.350252589056957
"O=C(Cc1ccccc1F)N1CCC(c2nc(O)cc(-c3ccccn3)n2)CC1
",3.332,0.7233944838490001,2.5007044819607867
"COc1ccc([C@@H](NC(=O)Cc2c[nH]c3ncccc23)C2CCOCC2)cc1
",3.3981,0.6745869851540001,2.8463565818109138
"C[C@@H]([NH3+])c1ccccc1OC[C@@H]1COc2ccccc21
",2.5445,0.925982756405,3.4090982754011563
"CNC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
",0.80232,0.6601600939710001,2.7493857501400143
"CCC(CC)NC(=O)Nc1ccc(C(=O)N(C)C)cc1OC
",2.7071,0.844739155819,2.041967685739559
"Cc1ccc(Cn2nccc2NC(=O)[C@@H]2C[C@H]2c2ccccc2F)o1
",3.71412,0.7489835834909999,3.1240056657884825
"COc1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1
",3.3301,0.59349092713,1.9242093597088277
"N#Cc1ccccc1NC(=O)COc1ccc(OCc2ccccc2)cc1
",4.1547800000000015,0.661870357467,1.750773089394011
"Cc1cnc(C(=O)N2CCOC[C@H]2C(N)=O)cn1
",-0.8886799999999999,0.7692473918289999,2.9534991122958885
"C[C@H]1CC[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]2C1
",2.2008,0.754883165328,3.1978251877401345
"Cc1cc(Cl)ccc1NC(=O)[C@@H](C)[NH+](C)CC[NH+]1CCCC1
",0.16882,0.7027098585060001,4.945510416054587
"CCN(C(=O)/C=C/c1ccc(OC)c(F)c1)[C@H](C)C(C)C
",3.7405,0.7262068085240001,2.772254933109769
"COc1ccc([C@@H]2C[C@H](C)[NH+](CC(=O)Nc3nccs3)C2)cc1
",1.5511,0.881502415743,4.175199061665698
"COc1ccc(OC)c([C@@H](C)NC(=O)C(=O)Nc2ccccc2C(C)C)c1
",3.6431,0.741304427049,2.4820747708031203
"CCCCCc1nnc(NC(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)s1
",3.3730800000000003,0.580875536991,2.3411916757370825
"CCc1noc(CC)c1CC(=O)NCc1ncc(C)c(OC)c1C
",2.6787400000000003,0.840397787275,2.7749509858082004
"O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl
",4.1452,0.663229464228,2.592603698508816
"CCC[C@H]1C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC)cc1OC
",2.6132,0.809181056725,3.1915968536416823
"Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccco2)c1
",5.0716199999999985,0.395646506129,2.4821346925227328
"Cc1csc([C@H](NC(=O)c2cnn(C(C)C)c2C)C2CC2)n1
",3.4184400000000004,0.899955057903,3.1769402742599624
"CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2[nH]nc(C3CC3)c2Cl)C1
",3.0975,0.801369540934,3.3745335085978483
"COc1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1
",2.8777,0.556462838019,2.341340825496049
"O=C1CSCN1CC(=O)N(C1CCCC1)C1CC1
",1.4529,0.782485260821,2.6972118060824126
"Cc1c([C@H](C)[NH2+]C[C@@H]2CC[C@H](C(N)=O)O2)nnn1-c1ccc(F)cc1
",0.37212,0.805179926641,4.304107487905469
"COc1cc2c(cc1OC)C[NH+]([C@H]1CCCN(Cc3cnc(N(C)C)s3)C1)CC2
",1.8319,0.7821204472740001,4.257037261235013
"C#CCNC(=O)C[NH+](C)C[C@@H](C)C(=O)NC
",-2.3674,0.469630219528,4.757183399465667
"Cc1oc(-c2ccccc2)nc1CC(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1
",2.75132,0.7101756662469999,3.6012160150059005
"N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])c2ccc(Br)s2)cc1
",2.01918,0.598439356736,3.075046007700074
"CC(=O)Nc1ccc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)c2ccco2)c1
",3.61432,0.662084893826,2.594168101583291
"C[C@H]1CN(C(=O)CCc2nc(-c3ncccn3)no2)C[C@@H](C)O1
",1.095,0.843841463578,3.2099111606276316
"CCc1oc2ccccc2c1/C=C/C(=O)NC1CC[NH+](C2CC2)CC1
",2.3343,0.8225723888840001,3.6386570054074103
"C[C@@H](C1CC1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
",3.9676,0.864692858047,2.5725404918550647
"COC(=O)c1cc(N)cc(C(F)(F)C(F)(F)F)c1
",2.7095,0.507574838739,2.4430746233163294
"Cc1ccc([C@H](CNC(=O)NCCC(F)(F)F)[NH+]2CCCC2)cc1
",1.96642,0.7298758969939999,3.979850226229698
"Cc1cc(C[NH2+][C@@H](c2ccccc2F)C2CCCC2)ccc1S(C)(=O)=O
",3.53252,0.818845556129,3.5087650155990366
"COCCCNC(=O)c1cccc2c1N[C@H](c1ccccc1OC)[C@H]1CC=C[C@H]21
",4.288,0.522810162119,3.3498155688544484
"Fc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12
",3.0912,0.444567163338,2.4148323069104847
"CC(C)c1ocnc1CN1CCO[C@H](c2ccc(F)c(Cl)c2)C1
",4.164,0.8059727020280001,3.246438346851772
"Cc1cc(N)c(C)c(S(=O)(=O)N(C)c2ccccc2C)c1
",3.01916,0.8770144299320001,2.219081807245356
"CCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
",3.4588,0.551879575964,2.5751472394041546
"O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2ccncc2)C1
",4.6228,0.585740573244,2.5137300803526728
"COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1
",3.6112,0.7744871608600001,2.3274921757676346
"O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.9594,0.590416185092,2.3892450883423564
"CNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC
",3.58272,0.4945171273100001,2.7039363898077955
"CC(C)=C[C@@H](O)c1ccc(F)c(C)c1
",3.1337200000000003,0.707393801919,2.8738668166946564
"CC[C@@](C)([NH3+])C(=O)N[C@H](C)CC(C)C
",0.9478,0.693358739279,3.9862497955237584
"Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21
",3.38804,0.683311045362,4.117863915803989
"COCCNC(=O)C(=O)Nc1cc(F)ccc1OC(C)C
",1.314,0.6200220686,2.0202120414848004
"CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2
",0.0261,0.619228338732,4.734251867359953
"COc1cccc(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)c1F
",3.4682,0.914398442222,3.5999612911432908
"Cc1cccc(C(=O)N[C@@H](C(=O)NCC2(O)CCOCC2)C(C)C)c1
",1.40712,0.732813383767,2.7401569826812846
"CCS(=O)(=O)CCNC(=O)N(C)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.31,0.744540316319,4.166351874579692
"CCc1ccccc1N1C(=O)C2=CN=NC2=N[C@H]1SCc1cc(=O)n2c(C)cccc2n1
",3.87712,0.5778098431800001,3.9313604654892083
"O=C(Nc1nccn(-c2ccc(F)c(F)c2)c1=O)c1ccncc1
",2.158,0.801880912877,2.237580767790924
"CC[C@H](SCc1nnc(C)n1C1CC1)c1ccc(Br)cc1
",5.06842,0.686317673603,3.103901580530146
"Cc1cc(NC(=O)C[NH+]2CCC[C@H]([C@@H](C)O)C2)n(-c2ccccc2F)n1
",0.93402,0.753089768407,4.318577043315023
"CCN(C[C@H]1CCCO1)C(=O)c1cnc2ccc(C)cn12
",2.28382,0.8680942597490001,2.9666582298130666
"C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C[C@@H](O)c1ccccc1
",3.8763,0.803051713783,2.7251729734807904
"O[C@H]1COCC[NH+](Cc2cccc(-n3cccn3)c2)C1
",-0.3517,0.833236617496,4.351121756945911
"CC[C@](C)([C@@H](N)c1ccsc1)[NH+]1CCCCC1
",1.9854,0.8488620393699999,4.917690242221626
"Cc1noc(C)c1S(=O)(=O)N[C@H](C)c1ccc(Br)cc1
",3.09344,0.8993390444850001,2.5970316868236156
"Cc1ccc(OCC(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1
",3.54782,0.692576463778,2.1778885953193217
"Cc1cccc(N[C@@H](c2ccccc2F)c2cc(C)sc2NC(=O)c2ccco2)[nH+]1
",5.36494,0.424766352249,3.7176076939974423
"CCCn1cc(NCc2c(C)nc3sc(C)cn23)cn1
",3.23124,0.771867112191,2.799457495796295
"CCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1
",3.8157,0.7276273598019999,1.8360989348109928
"C[C@H](O)CNC(=O)NCc1ccc(N2CCc3ccccc3C2)[nH+]c1
",1.2434,0.77470659337,3.5797696917113857
"COC[C@@H](C)NC(=O)N1CCCC[C@@H](N2CC[NH+](C)CC2)C1
",-0.5843,0.7599992775650001,4.136726732208027
"CCC[NH+](Cc1ccc2c(c1)CCN2C)C1CCN(C(=O)c2ccccc2)CC1
",2.7786,0.813968076797,3.6243333770559687
"C[C@H](CNC(=O)N[C@H](C)Cc1ccc(Cl)cc1Cl)C[C@@H](C)O
",3.6306,0.687051326276,3.2409540101076133
"C[NH+](C)Cc1ccc(NC(=O)C2=CCCCO2)cc1F
",1.103,0.878003524565,3.416025685501328
"CCC[NH2+][C@@]1(CO)CC[C@H](Oc2ccc(CO)cc2)C1
",0.8147,0.703583859534,4.165580042817043
"C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2C(=O)C[C@@]2(C)C(=O)CC[C@H]12
",3.2664,0.6782726929170001,4.060644256204713
"CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccncc2)n2nc(-c3ccccc3)nc2N1
",3.6627,0.5195362469579999,3.1262071126451705
"C[NH+](C)[C@@H](CNC(=O)C[C@H]1C=CCC1)Cc1ccccc1
",1.2147,0.735198265134,3.902124588505549
"Cc1noc(C2CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C2)n1
",1.38022,0.7607821638400001,2.3484935569030707
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)Nc1c[nH]nc1-c1ccccn1
",0.755,0.77455668155,4.915552572202363
"Cc1nc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c(=O)[nH]c1C
",1.65962,0.90625358137,3.1169043823547318
"CCCn1ncc(C)c1NC(=O)CN1CC2(CCOCC2)Oc2ccc(C)cc2C1=O
",2.93244,0.787494616848,3.3376478584378395
"CCc1cnc(CN(C)C(=O)/C=C/c2ccc(C)cc2C)s1
",3.99414,0.754264186875,2.550511755673515
"Cn1nnnc1SCC(=O)N1CCN(CCNC(=O)c2cccs2)CC1
",-0.0621,0.6758166623530001,2.3402073356175066
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](N(C)C2CC[NH+](C)CC2)C1
",-2.7802,0.615842705147,5.86241263759069
"Nc1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccccc1C(F)(F)F
",4.6132,0.584954880996,2.3865192681780965
"CCC[C@@](C)([NH3+])CN(C)Cc1cccc(C)n1
",1.62252,0.822514292269,3.533828181188009
"COc1ccccc1/C=C1/Oc2c(ccc3c2CN(Cc2cccnc2)CO3)C1=O
",4.0585,0.59327830884,2.636843263507421
"C[C@H]1[C@@H](c2ccccc2)CCN1Cc1ncn(-c2ccccc2)n1
",3.6453,0.716850462667,3.1233580082497463
"COc1ccc(NC(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)cc1Cl
",4.98392,0.4331625288530001,2.1255076420336465
"CCOCCCNC(=O)Nc1c(O)oc2ccccc2c1=[NH+]C
",0.2976,0.588858642353,3.0961127907253125
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCSc1ccccc1F
",1.18,0.7789904637880001,4.430848538961872
"CCOc1ccccc1-n1c([O-])c(C(=O)c2ccccc2)c(=O)[nH]c1=O
",1.2291,0.704666733449,2.4608825979989604
"CC1(C)Cc2nnc3c4c(nnc(c24)C1)CC(C)(C)C3
",2.6694,0.733941408215,3.3636768532728087
"C=CCOc1ccccc1CN1CCNC(=O)[C@@H]1c1ccccc1
",2.9245,0.824292952386,2.6894767540302555
"CCc1nc(C)c([C@H](C)[NH2+][C@H](CC)c2c(C)noc2C)s1
",3.39446,0.872039797843,4.43067224032741
"CCN(C(=O)COc1ccc(C)cc1[N+](=O)[O-])c1ccccc1
",3.33512,0.594267331765,1.979935686435372
"C[C@@H](NC(=O)[C@]1(C)CC1(Cl)Cl)C(C)(C)C[NH+](C)C
",1.2457,0.7442729698459999,4.843163387072287
"COc1cccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)c1
",1.60772,0.613356461097,2.242862181771354
"O=C1CSc2ccc(C(=O)NOCc3ccccc3)cc2N1
",2.5924,0.849110003635,2.2676865783406037
"NC(=O)c1c(NC(=O)CSCC(F)(F)F)sc2c1CCCCC2
",3.3499,0.770591269444,2.541188124622185
"O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCN(Cc2c(F)cccc2Cl)CC1
",4.89229,0.344642210005,2.4112988634986814
"O=C1c2cnc3nc(SCc4ccccc4Cl)nn3c2C[C@@H]2c3ccccc3CCN12
",4.3657,0.417932116267,3.2222583383425505
"Cc1cc(F)ccc1C[NH+]1CCN([C@@H](C)C(=O)N2CCCCC2)CC1
",1.2356200000000002,0.897183898881,3.724736972318104
"CCc1cc(NC(=O)C(=O)NC[C@@](C)(O)[C@H](C)CC)n(C)n1
",0.8343,0.689004376122,3.616936341175254
"Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCCOC1CCCCC1
",3.95834,0.738781934467,2.152497797155968
"Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H]([NH+]6CCCCC6)C5)c34)cnn2C)cc1
",2.38672,0.509950939378,4.153516331174542
"COc1cc(N2C[C@@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc(OC)c1OC
",3.6943,0.669764092235,2.6841778315384275
"COC(=O)c1c(C)[nH]c(C)c1/C=N\O
",1.22624,0.32693758756700003,2.790505117916672
"COc1cc(C#N)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1OC
",2.47528,0.804977841242,2.092454977806403
"Cc1ccc2c(c1)CCCN2S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
",0.53392,0.807730251424,2.4564825081320296
"COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1C[NH3+]
",-2.1717,0.555955686429,4.642994695753883
"N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)CNCC2
",0.93348,0.760013234477,2.9371927184683617
"CC(=O)N1CCN(C(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)CC1
",0.7108,0.742144394888,2.4576448740790457
"COc1ccc(F)cc1NC(=O)C(=O)N1CCC[NH+](Cc2ccccc2)CC1
",1.0902,0.7839266448559999,3.52493965404356
"O=C(NCC1CC1)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1
",2.905,0.830729349166,2.097410963466082
"CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(CC)cc2)[C@H](C#N)C(=O)N3)CC1
",2.33558,0.671365866731,3.624464023397057
"COc1ccc(C[NH+](CCO)C2CC2)cc1Br
",0.9973,0.833393241892,4.072184382710814
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)nc1
",2.6882,0.800257191239,2.6263532661420435
"O=C(CCOC1CCOCC1)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.011,0.8259176225239999,3.4006229734807905
"CC[C@@H](NC(=O)CCn1cncn1)c1cccs1
",1.9972,0.872211852519,2.814180922946776
"CCCc1nc(C)c(C(=O)OCc2nnc(-c3ccccc3)n2C)s1
",3.55652,0.6165927995080001,2.330456003240565
"c1ccc(C2CC2)c(CN2CCC[C@@H]([C@@H]3CCC[NH2+]3)C2)c1
",2.5018,0.899773781901,3.9152107671655982
"CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1nc(C2CC2)no1
",3.74,0.620743303026,3.0758408941116056
"Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)NCCc2cccs2)CC1
",1.40664,0.7266851741470001,2.8457822132151573
"CC1(CNC(=O)CN2CCC([NH3+])CC2)COC1
",-1.1546,0.688610104162,3.277473783149885
"O=C(Cn1cnnn1)NC[C@H]1C[C@@]12CCc1ccccc12
",0.6934,0.911656039728,3.897815078779745
"Cc1cccc(C(=O)NCCC[NH+](C)C)c1[N+](=O)[O-]
",0.16762,0.448730362282,3.125215459361621
"C[NH+](C)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12
",2.4198,0.555262201658,3.1779907811387216
"O=C(OCc1nc2ccccc2o1)[C@@H]1CCCN1C(=O)NC1CCCCC1
",3.3777,0.8169743614830001,2.765585215814829
"CC1(NC(=O)c2csc(/C=C/C(=O)[O-])c2)CCCCC1
",1.9638,0.867255667997,3.229406729457372
"CCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccccc2Cl)cc1OC
",4.9921,0.547574167835,2.873624149050702
"CCC[C@@H](NC(=O)c1ccc2c(c1)CCN2C(=O)CC)c1ccccc1
",4.2569,0.811947800866,2.5054556373060968
"COc1c(Br)cccc1CNC(=O)Nc1ccc2c(c1)COC2
",3.8096,0.82602682857,2.2839180946521545
"CC(C)NC(=O)CNS(=O)(=O)c1cccs1
",0.551,0.829296029283,2.1235534842928754
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(C)ccc1C
",3.47254,0.676987173333,1.777481818725219
"Cc1ncc(C(=O)NC[C@H]2CC[NH+](Cc3cc(C)[nH]n3)C2)c(C)n1
",-0.04024,0.73940972058,4.450905672515884
"Cc1cccc(C(=O)N[C@H](C)C(=O)NCc2cccc(NC(C)C)c2)c1
",3.25002,0.703979566188,2.376694098844558
"Cc1cc(C)c(CCNC(=O)CN2CCOC[C@@H]2C#N)c(C)c1
",1.49494,0.902688575356,3.061117363123961
"Cc1cccc(NC(=O)C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)c1
",3.86344,0.621850357901,2.235169180495184
"Cc1c(N)cccc1NC(=O)[C@@H]1CCCO1
",1.69472,0.7513585539990001,2.479697700113846
"COc1ccc(Cc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1OC
",3.798,0.611275737891,2.1286076186427536
"CN1CCN(C(=O)CC[C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)CC1
",2.8021,0.720346016923,2.5385294190008256
"CCN(CC)C(=O)CN(C)C(=O)[C@H]1CCC[NH2+][C@H]1C
",-0.3249,0.7703719801119999,4.200759821100158
"C[C@H]1C[C@H]1C(=O)N1CCN(CCNS(C)(=O)=O)CC1
",-0.6642,0.76055652628,2.9122285993807018
"COc1cc(F)cc(CNC(=O)N[C@@H](C)c2ccc(-c3cncnc3)cc2)c1
",3.8517,0.6594475644650001,2.6442411925050973
"O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21
",4.0448,0.615203057856,2.5178091817713515
"CCOC(=O)[C@@H]1N=C(C)C(CCC(=O)NC2CCCCC2)=C1C
",2.9382,0.758211924029,3.2263214496624237
"COc1ccccc1N1C[C@H](C(=O)Nc2ccc(O)cc2)CC1=O
",2.3924,0.846086686638,2.299978861334715
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](C)CC(=O)Nc2ccc(C)cc2C)C1
",1.38774,0.734765922306,3.743180331340322
"CC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+][C@@H](C)c1ccncc1
",1.7431,0.907379747593,4.1805677124249785
"COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1ccc(Cl)cc1Cl
",4.7718,0.548134954732,2.11620267611349
"O=c1c2nnc3c(-c4ccc(F)cc4)cnn3c2ncn1Cc1cccnc1
",2.0836,0.482963527439,2.527684655356847
"[NH3+]CC1([C@H](O)c2ccco2)CCCCCC1
",1.8955,0.77495499279,3.7780104091439455
"CC[C@H](C)C(=O)NCc1ccccc1CN1CC[NH+](C)CC1
",0.6792,0.825205016164,3.6054663784783236
"O=C(c1ccc(Cl)cc1NCCOc1ccc(F)cc1)N1CCCCC1
",4.5961,0.716087265389,1.9256811817713508
"C/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O
",3.7813,0.403829342363,2.2784692208437765
"CC(C)N(C)C(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1
",0.623,0.8842033673440001,2.5220008151574564
"NC(=O)C[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c3ncccc23)C1
",2.1643,0.8985114987299999,2.7754559667578267
"CN(C)C(=O)c1ccc(CNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cc1
",0.2532,0.740736195837,3.676849646189272
"Cc1cc(N2CCC[C@@H](C(=O)c3ccc(F)cc3)C2)ncc1[N+](=O)[O-]
",3.53662,0.470743150227,2.7112696917113865
"C[NH+]1C[C@H](NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1CO
",-1.7661,0.490999196322,4.404040635804131
"O=C(Nc1nnc(C2CC2)s1)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",3.4693,0.853234522801,2.7577124635381387
"Cn1ncc2c(NCCO)nc(N3CCN(Cc4ccccc4)CC3)nc21
",1.0897,0.683724340564,2.29176861032877
"CC[C@H]1CCCC[C@@H]1NC(=O)CCn1cc([N+](=O)[O-])cn1
",2.2664,0.644706996607,3.1374675741639577
"COC(=O)c1cccc(N2CCC[C@H]2c2cccc(N(C)C)c2)n1
",3.2757,0.793873847853,2.7483926622396933
"CC[C@H](C)NC(=O)CCNC(=O)c1c(C)cc(C)cc1C
",2.64646,0.8429475330990001,2.396262625417462
"COc1ccc(-c2cc(C(F)F)nc(N3CC[NH+]4CCC[C@@H]4C3)n2)cc1OC
",1.9657,0.8493363479080001,4.259266974274503
"NC(=O)CSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1F
",2.5636,0.471286327223,2.091481755038968
"CC[C@@H]1CCCC[NH+]1CC(=O)N1CCc2[nH]c3ccccc3c2C1
",1.9,0.8940017781540001,4.19581146437109
"CCN1CC(=O)Nc2cc(C(=O)N3CCOC[C@@H]3C)ccc21
",1.3259,0.905030995955,2.9884795298430897
"CCn1ccnc1CN1CCC(OCCC[NH3+])CC1
",0.516,0.747258602072,3.0294716008671747
"Cn1nc2c(cc1=O)C[NH+](Cc1nc(-c3ccccc3)cs1)CC2
",1.045,0.786492992192,3.9518681826016837
"Cc1cc(Br)cnc1N1CCC2(CC1)OCCO2
",2.49582,0.7968940693850001,3.055519384485238
"COc1cc([C@@]2(C[NH2+]CC(C)C)CCC[C@H]2C)ccc1C
",3.28082,0.840165471908,4.09425978744454
"C[NH+]1CCC[C@](O)([C@@H]2CCOC3(CCSCC3)C2)CC1
",1.1085,0.7710478314470001,5.786733230961184
"Cc1ccc(CC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1
",1.63244,0.724394716989,2.4699937971559685
"COc1cccc(CCNC(=O)NC2CCC(O)CC2)c1O
",1.546,0.670181816593,2.1891821661197604
"CCCOc1ccc(/C=N\NC(=O)c2ccccc2C)cc1OC
",3.55632,0.610043279226,1.8875866501438647
"COC(=O)c1cccc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21
",5.4529,0.47566986649,3.288171831037986
"OCC1(C[NH2+][C@@H]2CCOC2)CCCCC1
",0.2815,0.722649909903,4.297044231681317
"CC(=O)C1=C(O)C(=O)N[C@H]1c1cccnc1
",0.6536,0.777343609138,2.9470956022117463
"CC(C)(C)[NH+](CCC(=O)Nc1ccccc1F)CC(=O)[O-]
",-0.4124,0.7772990943610001,3.842347515527353
"CCn1cc(C(=O)N2CCCCc3cc(Br)ccc32)cn1
",3.6486,0.8090386959270001,2.2776459281244783
"CN(CC(F)(F)F)C(=O)CNC(=O)N1CCO[C@H](C#N)C1
",-0.058920000000000014,0.8150287601389999,3.4496335045383417
"CO[C@@H]1CCC[C@H]1OC(=O)C=C1CCSCC1
",2.5505,0.57294737048,3.930534002033245
"COCC(=O)NCCc1nc2ccccc2n1Cc1ccccc1Cl
",3.0431,0.69874610462,1.9999204669458732
"Cc1ccnc2c1nc(N)n2[C@@H]1CC[NH+](C2CC2)C1
",0.31402,0.8337937046960001,4.753839911597896
"O=C(COc1ccccc1)Nc1nc(-c2ccccn2)cs1
",3.2226,0.7733748690610001,1.859304422275516
"C[S@@](=O)Cc1cccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1
",2.0386,0.786253080701,3.7469590219214797
"C[C@@H](C[NH+]1CCC(C)(C)C1)C(=O)NN
",-1.0728,0.324516941267,5.195293383287347
"CCc1ccc(N2C(=O)N(c3ccccc3OC)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",2.8698,0.752301848011,3.072090614121928
"O=C(CCn1c(CO)nc2ccccc21)NC[C@@H]1COc2ccccc2C1
",2.2862,0.7039867511579999,2.7649612625529
"COc1cccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)c1
",3.88774,0.5973292892750001,2.8607309498113938
"Cc1nnc(CCC[NH+](C)Cc2nc3ccccc3o2)o1
",1.16672,0.7459200356910001,3.881873299169939
"CN(C)c1cccc(C(=O)NCCC2=c3ccccc3=[NH+]C2)c1
",-0.5628,0.809414764492,3.1573460666801285
"Cc1ccccc1[C@@H](NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C1CC1
",3.47602,0.7896504901260001,3.5927533506247578
"Cc1ccc(C)c(N2N=C(C(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)CCC2=O)c1
",2.80344,0.7540085120710001,2.9054357163253286
"CC(C)CCN(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C1CC1
",2.4056,0.557096992148,3.4161802118477222
"CC(C)(CNC(=O)N1CCN(C(=O)c2ccccc2)CC1)N1CCOCC1
",1.2648,0.871993503892,2.227036850948912
"CC(C)Cc1ccc([C@H](CC(=O)[O-])NC=O)cc1
",0.8122,0.7376910652449999,3.230125090317866
"COc1cccc([N-]S(=O)(=O)c2c(C)nc3sc(C(C)C)nn23)c1
",3.62532,0.671079500429,3.5116670697242838
"CC(=O)c1ccc(Cl)c(Cl)c1OCc1cc(C)no1
",4.07142,0.769111105658,2.3845590026961148
"Cc1ncc(-c2ccncc2)c(C2CCC(CNC(=O)[C@H](C)Oc3ccccc3F)CC2)n1
",4.84362,0.535078992792,2.982435614293188
"CN(C(=O)Cn1cc(Br)c(=O)[nH]c1=O)[C@@H]1CCCc2ccccc21
",1.8351,0.872221572826,2.9570141757130517
"C[C@@H](Oc1ccccc1)c1nnc(SCc2ccccc2)n1C
",4.2474,0.609701474625,2.3675877348231573
"Cc1nc2cc(NC(=O)CCC(=O)c3ccc(F)cc3)ccc2o1
",3.87692,0.6989720541079999,2.0081133469764443
"O=C(NCc1ccccc1COC1CCCCC1)c1ccc2ncnn2c1
",3.5086,0.7101932741310001,2.4330409618380227
"COc1cccc(CNC(=O)[C@@H](C)[NH+]2CCC[C@H](c3ncc[nH]3)C2)c1
",0.8855,0.740478696555,4.278588147246129
"CNS(=O)(=O)c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1
",2.7684,0.608986549163,2.0365243883584494
"C[C@H](N[C@H](CO)c1cnn(C)c1)c1ccc(F)cc1OC(F)F
",2.5448,0.818020900049,3.34828348829996
"C[C@@H](C(N)=O)n1nc(-c2cccs2)cc(N)c1=O
",0.6003,0.8624239678560001,3.0348180259536592
"[O-]c1nc(-c2cc(Cl)ccc2F)nc2nccnc12
",1.9529,0.682239937332,2.8827438153193885
"CC(C)n1c([C@H](C)[NH2+][C@H](C)C2CCOCC2)nc2ccccc21
",3.0567,0.910436725089,3.88411405465668
"COc1ccccc1-n1c(SC)nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c1=O
",5.31473,0.235457386256,2.555562357418662
"CCC1(CC)CN(c2ccn(C)n2)[C@H](C)C[NH2+]1
",0.7508,0.856438392299,4.689422353250913
"Cc1nc(C)c(CNC[C@@H]2CCC[NH+](C(C)C)C2)s1
",1.55284,0.8659125731749999,4.509600869507911
"CCN1C(=O)[C@H]2[C@@H](C(=O)[O-])C[C@H](C(=O)[O-])[C@@H]2C1=O
",-3.2566,0.501391007269,4.698902207773047
"CC/C(=C\c1c(C)nc2sc(C)cn12)C[NH3+]
",2.04794,0.8746816197730001,3.8248561676560247
"COC(=O)c1cccc(CCNC(=O)NC2(c3nccs3)CCCC2)c1
",3.2409,0.7498456334579999,2.5360805663867385
"NC(=O)Cn1cc(C(=O)N[C@@H](C[NH+]2CCCC2)c2ccccc2)nn1
",-1.0868,0.624887712341,3.898779307096001
"CCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1
",5.01132,0.457238598445,2.8254663748808366
"C[NH2+]CCCc1c(C)nn(CCS(C)(=O)=O)c1C
",-0.32966,0.7170525177320001,3.433592349068838
"C[C@@H]1CC[C@@H](N2CCO[C@H](c3ccc(F)cc3)C2)C1
",3.3876,0.79482228217,3.144321658789808
"COC(=O)c1ccc(CN(C)C(=O)COc2ccc(F)cc2Cl)cc1
",3.3031,0.7240777086810001,1.8801669552401885
"CC[C@]1(C)C[C@]2(CC[NH2+]C[C@@H]2C)CCO1
",1.5551,0.7074915837540001,5.780885188704849
"CCN(Cc1ccccc1)[C@@H](c1ccccn1)c1nnnn1C1CCCCC1
",4.1848,0.594571613052,2.909966964052828
"Cc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1
",4.86516,0.471447199395,2.1413513018978034
"CN1C[C@H]2SC3=NC(c4ccccc4)=NC(=O)C3=C2CC1(C)C
",2.898,0.790818176725,3.8612970450766246
"CC(=O)N1CCN(C(=O)[C@H]2COC3(CCCCC3)N2C(=O)c2ccccc2C)CC1
",2.18712,0.747576559616,3.42901755014252
"Cc1c(C(=O)Nc2ccc(F)cc2F)sc2nc(-c3ccc(F)cc3)cn12
",5.04082,0.513342113166,2.298296204753001
"C[C@H](O)[C@@H](C)[NH2+]CCc1cc(F)cc(F)c1
",0.84,0.7846667222689999,4.087798298520101
"Cc1cc(C)c(S(=O)(=O)NOCCc2ccccc2)c(C)c1-n1ncnn1
",2.04016,0.49428195461,2.9966706986801266
"O=C(CCc1ccccc1Br)NCc1ccc(C(F)(F)F)cc1
",4.7169,0.7570282868279999,1.8689219845122944
"O=C([O-])[C@@H]1CC[NH+](c2nc[nH+]c3c2CCCCC3)C1
",-1.5492,0.695195434809,5.846833338171322
"C[C@@H](CC(=O)N1CCCC[C@H]1CNS(C)(=O)=O)NC(=O)c1ccccc1
",1.1253,0.7494935663339999,2.903726226767809
"CC[C@H]([NH3+])Cc1cc(Br)ccc1OCc1nccs1
",3.0476,0.867212986174,3.4760597067515686
"Cc1cccc([C@H]2CCCN2C(=O)NC2CC[NH+](C3CC3)CC2)c1
",2.0512200000000003,0.879405331735,3.8397954066819526
"CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1
",2.5859,0.805998972043,2.459069874079047
"CC(C)NC(=S)N/N=C1/C(=O)N(C)c2ccccc21
",1.2396,0.637648487374,2.358727937607357
"CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
",3.0726,0.855494691471,2.553582476110085
"CCc1nn(C)cc1NS(=O)(=O)c1ccc(C)c(F)c1
",2.23082,0.94330914327,2.3887696415452844
"O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1I
",2.5595,0.377578663705,2.0264717180171683
"CC1(C)CCSC[C@H]1Nc1ccc2c(c1)CCC(=O)N2
",3.5149,0.855403802382,3.3830779756225366
"CC[C@@H](C)CN(C)C(=O)c1cn(-c2ccc(Cl)cc2)nc1C
",3.95222,0.807936575509,2.7045418127215
"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
",4.1174,0.698537643233,4.9670535397759705
"CCN(CC#N)CC(=O)Nc1ccc(C)cc1Br
",2.5415,0.8488804126199999,2.2433699000892453
"COc1ccc([C@H](NC(=O)N2CCC(CC(N)=O)CC2)C2CC2)cc1
",2.4433,0.8300803583670001,2.667276504898199
"Cc1cc(F)cc(C(=O)Nc2ccc(C(=O)NCC(C)C)c(Cl)c2)c1
",4.4256199999999986,0.790956406943,1.9531919601585448
"c1csc(-c2cn(CCCC[NH+]3CCCCCC3)nn2)n1
",1.6407,0.832498389447,3.9011403237288733
"CCN(CC)C(=O)CCC(=O)N[C@@H]1CCC[C@@H]([NH+](C)C)C1
",0.2069,0.7232938568330001,3.972505438707977
"C=CCNC(=O)CCCOc1cc(C)c(Cl)c(C)c1
",3.41804,0.60175600897,2.169837109204991
"CCOC(=O)[C@@]1(C#N)C(N)=C(C#N)C2=C(CC[C@@H](C)C2)[C@@H]1c1ccccc1
",3.70986,0.804100082996,3.987519795984431
"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)c1
",3.6536,0.436269708648,2.0445788431042353
"CC(C)c1ccc(C(=O)O[C@@H](C#N)C2CC2)cc1
",3.26898,0.749795272848,2.747758999266061
"C[NH2+][C@H](C)c1cc(F)c(C)cc1OCCCO
",1.14952,0.744396056797,3.585146241388678
"COC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1
",2.5126,0.7749746176350001,1.8899915758213783
"COc1ccccc1NC1=NN=C(c2ccco2)CS1
",3.2072,0.927175972101,2.5099246611019983
"Cc1ccc(CC(=O)N2CC=C(c3cccs3)CC2)cc1O
",3.62052,0.915828543655,2.407288192351592
"Cc1nnc(-c2cccc(NC(=O)c3c[nH]c4nccc(Cl)c34)c2)o1
",3.82702,0.565014066534,2.4888204669458727
"O[C@H](COc1ccccc1)CSCc1ccc(Cl)cc1
",4.0131,0.80787300858,2.271209582491169
"NC(=O)c1cncc(C#CC2(NC(=O)C3CCCC3)CCCCC2)c1
",2.5413,0.8284997615999999,2.7356070054074118
"COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F
",2.907,0.8848413658759999,1.93294683934748
"CN(C(=O)c1ccc(NS(C)(=O)=O)cc1)[C@@H]1CCc2ccccc21
",2.8176,0.921185282192,2.5278330046453132
"COc1cccc2cc([C@@H](C)NC(=O)N(C)Cc3cccc(C#N)c3)oc12
",4.21568,0.706878321267,2.7973512999638586
"CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccccc1
",4.691,0.749804561789,2.5092708449795644
"CN(C)C(=O)Cn1cc(NC(=O)c2cnc(-c3ccccc3)s2)cn1
",2.3471,0.7625434056389999,2.332751344519004
"COc1cccc([C@H]2C[C@@H]2C(=O)NCCS(=O)(=O)N2CCc3ccccc32)c1
",2.3074,0.775110634913,3.0178121665821944
"O=C([O-])CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O
",0.7416,0.678506518642,3.0153645736371653
"COC(=O)[C@@H]1Cc2cccc(S(=O)(=O)N(C)C)c2C1
",0.8247,0.78297164314,2.8226289375207987
"CCCCc1cc(=O)oc2cc(OCC(=O)N3CCN=C(O)C3)ccc12
",2.3131,0.8013522155830001,2.705253397987569
"Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2cc(C)nn2-c2ccccc2C)c(C)c1
",2.5063,0.5339056424009999,3.5026357923362745
"OCc1ccc(Cl)c(NCc2nc3c(s2)CCC3)c1
",3.3896,0.8905511330850001,2.4228766358322087
"COc1ccc(OC)c(NC(=O)N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)c1
",4.6167,0.7383555615909999,3.0575381606806307
"COC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(C)o1
",3.56082,0.83059765509,2.7940848896445782
"CC[C@H](CSC)N(C)C(=O)[C@H]1CCc2cn[nH]c2C1
",2.1146,0.902579334667,3.9442624079694495
"Cc1ncccc1C[NH+]1CCC([C@H](O)C(F)(F)F)CC1
",1.10812,0.8859508857430001,4.444309215961146
"COC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)C[NH+]1CCC(=O)CC1
",-4.27738,0.464880272715,5.102528153249847
"Cc1cncc(NC(=O)C(=O)NCCOc2ccccc2)c1
",1.52372,0.653946376935,1.966769511032909
"FC(F)(F)C1=CC(c2ccccc2)=NCC[NH2+]1
",1.4989,0.779211177836,3.6448329279944014
"NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)o2)cc1
",2.9742,0.546309339308,2.9673522325906774
"COc1cc(C)c(C(=O)N2CCOC[C@H]2C2CC2)cc1OC
",2.26322,0.857770652128,2.7255482439951457
"Cc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)c(Br)c1
",1.92532,0.761104348733,3.0670447099630387
"Cc1ccsc1CNS(=O)(=O)N1CCC[C@H](CO)C1
",1.09522,0.8668066252200002,2.989347079755923
"COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(Cl)ccc2OC)c1
",3.1741,0.7930855668269999,1.8549608004062392
"CC(C)COc1ncc(CNC(=O)NNc2cncc(Cl)n2)cc1Cl
",3.0395,0.626602018421,2.8173391482645553
"CCOc1ccc(Oc2ccc(S(=O)(=O)N3C[C@H](CO)OC[C@@H]3C)cc2)cc1
",2.6479,0.7568624378669999,2.99283210572533
"O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl
",4.3931,0.6532326493339999,1.6604375975717698
"O=C([C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1)N1Cc2ccccc2C1
",1.8134,0.845140490387,4.141523955819274
"C[C@@H]1CC([NH2+][C@@H](C)C[C@@H]2CCC[NH2+]2)C[C@@H](C)C1
",0.8789,0.742628624686,5.994728895536582
"COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2C)cc1
",3.1054,0.909552944611,2.578952075966912
"COc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N
",2.09136,0.92624687647,2.3873361933764663
"CC[NH+](CC)C1(C(=O)Cc2ccc(Br)s2)CCCC1
",2.8597,0.8349990160709999,3.9325212221892496
"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
",2.9539,0.649680723507,2.800509376863385
"CC(C)(C)c1c(N)nnn1Cc1c(Cl)cccc1[N+](=O)[O-]
",2.7677,0.689820153048,2.7682499391134883
"COc1ccc2[nH]cc(CCn3cnc4c(nnc5c(-c6ccc(F)cc6)cnn54)c3=O)c2c1
",3.3729,0.419389863778,2.706017456059381
"CC[C@H](c1ccccc1)[C@H]1CCCN1S(=O)(=O)c1c(C)noc1C
",3.63834,0.805798619233,3.196061085496232
"O=C([O-])C1CCC([NH+]2CC3(CCCCCC3)C2)CC1
",0.5342,0.8071846904150001,4.515013552905415
"COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2nccs2)c1
",4.3158,0.5103573532060001,2.1394503213981224
"CC1(C)C(C[NH2+]C[C@]2(C)CCC[NH2+]C2)C1(C)C
",0.5955,0.734935058915,5.575446575836838
"O=C(NCc1ccc(F)cc1C(F)(F)F)Nc1cn[nH]c1
",2.8893,0.7568747479889999,2.4027030368777917
"CCOC(=O)c1cccc(NC(=O)N[C@@H](C)c2ccc(C)o2)c1
",3.64742,0.803362998333,2.4346935650470383
"CO[C@H](CNC(=O)N1CCCCCC1)c1cccc(Cl)c1
",3.6131,0.8991808838500001,2.5503851528899895
"COc1ccc(/C=C/C(=O)Nc2cccc(C)c2C(N)=O)cc1F
",2.89352,0.821406786393,2.118689447346661
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)NC[C@H]1CCCCO1
",1.5854,0.867363083621,3.6038921045951837
"CC(C)Cc1noc(Cn2cncc(Br)c2=O)n1
",1.6356,0.864909949253,2.6438631182996057
"O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1csc(-c2ccco2)n1
",3.5199,0.7223402938660001,2.641337249487597
"COC(=O)c1ccc(/C=C/C(=O)c2ccc([N-]S(C)(=O)=O)cc2)o1
",2.9271,0.447420473187,3.2126446921019065
"Cc1ccnc(N2CCC(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)n1
",0.30472,0.872145371535,2.8406949148991103
"COc1ccc(C(=O)CCCC(=O)[O-])cc1
",0.7981,0.677045157456,2.222701971851828
"Nc1ccc(Br)c(C(=O)OC[C@H]2COc3ccccc32)c1
",3.3643,0.669574917302,2.7812882298130686
"O=C(NCc1ccc([N+](=O)[O-])cc1)NC[C@@H](c1ccco1)[NH+]1CCCCC1
",1.7971,0.5122525316250001,3.7980266658934743
"C[C@H]1CCC[C@@H](CNC(=O)[C@@H]2CCO[C@@H]2C)[NH2+]1
",0.032,0.75300217267,5.00977697245966
"COCC(=O)Nc1cccc(NC(=O)C(F)(F)Br)c1
",2.1977,0.812157777819,2.179221794203251
"Oc1cccc2c1CC[C@H]2[NH2+][C@@H]1CCc2c(F)ccc(Br)c21
",3.532,0.8220475372920001,4.231946193392004
"O=C(c1ccccc1C(F)(F)F)N1CCO[C@H](c2ccccc2)C1
",3.9191,0.804688370967,2.477863250474988
"CCc1ccc2[nH]c3nc(N/N=C/c4c(OC)cc(OC)cc4OC)nnc3c2c1
",3.5403,0.348622896106,2.6971191132390846
"Cc1ccc(-c2nnc(SCC(=O)N(C)C3CCC(C)CC3)n2C)cc1
",3.91972,0.7217119572699999,2.269822745522669
"C[C@@H](O)CCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",-0.1802,0.657833995667,3.1237773516791094
"C[C@H](C#N)C[NH+](C1CCCCC1)C1CCCCC1
",2.69638,0.811443961157,4.33721257975151
"Cc1cccc2c(CC(=O)NCc3ccnc(OC(C)(C)C)c3)c[nH]c12
",3.90752,0.708083471784,2.458153198631205
"O=C(Oc1cc(Cl)cc(Cl)c1)c1cscn1
",3.6691,0.602518871698,2.4543115522714083
"CC(C)[NH+](CCC#N)[C@H]1CCO[C@]2(CCOC2)C1
",0.5314800000000001,0.8105621434,5.645467625175329
"Cc1ccc(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1
",3.27862,0.848873481726,2.961607507701645
"CCn1ncc2c(C(=O)Nc3cc(C(=O)OC)c(F)cc3F)cc(-c3ccccc3)nc21
",4.4353,0.447701188434,2.331923280857476
"Cc1ccc(C(=O)N2CCCC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1
",1.91132,0.8542947656829999,3.3324984339358283
"CCc1[nH]c([C@H]2N[C@](C(=O)OC)(c3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c(C)[nH+]1
",0.64342,0.592536374894,4.663505119832637
"O=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)NC1CCCCC1
",3.5660000000000003,0.7669079922769999,2.340736558070729
"CC[C@@H](C)C[C@@H](C)[NH+]1CC[C@H]([NH2+]C)[C@H](C)[C@@H]1C
",0.6861,0.7201932662999999,6.153405406475683
"O=C(Nc1ccccc1C(F)(F)F)N1CC[C@H](c2ccccc2)C1
",4.7268,0.808708250064,2.384090173551911
"Cc1cc(C)c(C(=O)N2CCCCC2)c(Cl)n1
",2.9779400000000003,0.7131418299400001,2.1140610171924368
"CCNC(=O)c1ccc(CNC(=O)NCc2ccsc2)cc1
",2.4972,0.765052180486,1.9480750055384048
"COc1cc(C(=O)Nc2cc(=O)oc3ccccc23)cc(OC)c1OC
",3.0711,0.699510541478,2.027257097472092
"COc1cc(C)ccc1NC(=O)[C@@H]1CCS(=O)(=O)C1
",1.3768200000000002,0.918951774594,2.4820082274616286
"O=C(NNC(=O)c1cccc2ccccc12)c1ccc2nccnc2c1
",2.8578,0.5446868206800001,1.9887539833907864
"Cc1ccc(-n2cnnn2)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1
",1.62652,0.766877924314,2.087943543868949
"O=C(Cn1nnc2ccccc21)N/N=C/c1ccc2c(c1)OCO2
",1.3103,0.583818932769,2.2480897920723577
"C[C@@H]1CCC[C@@H](CC(=O)OCc2nccn2C)C1
",2.6797,0.768485482204,3.1042801497214016
"CCC1(CNC(=O)N(Cc2cccc(OC)c2)C2CCC(O)CC2)CC1
",3.7005,0.757629144309,2.524091238673355
"Cc1nc(C)c(CC(=O)Nc2ccccc2)c(=O)[nH]1
",1.56794,0.883931664771,2.0872782613764773
"Cc1ccccc1N1C[C@@](O)(c2ccc(Br)cc2)[N+]2=C1SCC2
",3.53812,0.776436738528,3.2536603264106745
"Cc1c(NCc2cn3cccc(C)c3[nH+]2)cc(C#N)cc1[N+](=O)[O-]
",2.76222,0.5863312049530001,3.6087813688579855
"O=C(OCCN1CCN(C(=O)C2CCC2)CC1)[C@H]1CCCc2ccccc21
",2.594,0.745860070514,2.6869402753609317
"CCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2ccccc21
",3.5682,0.5647372551100001,2.187425087659149
"NC(=O)[C@H]1CCC[NH+]1Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1
",3.3258,0.397468289439,3.7205546119746633
"Cc1csc(CN[C@H]2CCC[C@H]([NH3+])C2)n1
",1.09422,0.821242095693,3.974463800651893
"C/C(=N\N=c1/[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(C)o1
",3.87772,0.428160495568,3.070872849238888
"COc1ccc([C@H](C)[NH2+][C@H](C)c2ccccc2)cc1OC
",3.0894,0.8744429757819999,3.3304618375277126
"COc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(N)c(C(N)=O)sc3n2)cc1
",4.9734,0.476261814153,2.1828149448574035
"Fc1cccc(/C=N/N2[C@@H](S)NN[C@@H]2[C@@H]2C=C(c3ccccc3)N=N2)c1
",2.9844,0.56848999492,4.404719436970393
"C[C@H]1C[C@H]([NH3+])CN(c2ccc(C#N)cc2Cl)C1
",1.66838,0.8312136107979999,3.7871595139073886
"CCc1nsc(NCc2cscc2C)n1
",3.08252,0.879803299138,3.0086909005570472
"NC(=O)NCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1
",2.0559,0.5841512996,2.1415046600472785
"CC(=O)N1CCN(C(=O)CC[NH2+][C@@H]2CCCOc3ccc(C)cc32)CC1
",0.8529200000000001,0.879373140256,3.517699296349755
"C[C@@H]1CN(Cc2cnn(C(C)(C)C)c2)C[C@@H](C(N)=O)O1
",0.7127,0.9001664423019999,3.6015631737212264
"Cc1ccc2c(c1C)=[NH+][C@@H](C[NH2+]C(C)(C)CN1CCOCC1)[NH+]=2
",-4.28226,0.496092441413,5.009844027325144
"COc1ccc(Cl)cc1C(=O)N1CCC(c2nnc(C3CC3)o2)CC1
",3.6288,0.80980099552,2.302065537368408
"COc1ccccc1N1CC[NH+](CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2C)CC1
",0.06432,0.535642874176,3.6416914414009938
"C=CCS(=O)(=O)N1C[C@@H](CC[NH3+])c2ccccc21
",0.738,0.8132334480210001,3.8686080353728114
"CCOC(=O)C1=C(C)C(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)=N[C@@H]1C
",1.1494799999999998,0.62236849518,3.853495417525876
"Cc1noc(C)c1Cn1cnc2c(nnn2Cc2ccccc2Cl)c1=O
",2.3428400000000003,0.547810629913,2.5237509031850753
"CCN(CC)C(=O)[C@H](C)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",4.2611,0.7308396889929999,2.335111406536866
"CC(C)COc1nc(Nc2cccc(C#N)c2)ccc1N
",3.31388,0.862926537879,2.3149062019184807
"CCN(CC)C(=O)C[NH+]1CCC(c2cccc(Cc3ccccc3)n2)CC1
",2.3031,0.817824562018,3.3427395713054766
"CSCc1noc(CCC(=O)Nc2ccc3c(C)n[nH]c3c2)n1
",2.68862,0.717586926394,2.5970929198269808
"CCn1ccnc(NCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1=O
",2.4845,0.860869317236,3.1229427028592847
"CCn1cc(S(=O)(=O)N[C@H](CCl)C(C)C)nc1C
",1.75312,0.818981440314,3.342733881526658
"CCC[NH+](CC(=O)Nc1c(C)n[nH]c1C)C[C@@H]1CCCCO1
",0.82904,0.70960778082,4.349390255781227
"O=[N+]([O-])c1ccc(OC/C=C2\Oc3c(cccc3[N+](=O)[O-])[C@H]2N2CCOCC2)cc1
",3.2316,0.515056821592,3.319331128702272
"CN1C(=O)[C@@]2(CCCN(Cc3ccccc3OCCO)C2)c2ccccc21
",2.5679,0.8817542061139999,3.2455658314873888
"COc1ccnc(N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)n1
",1.1117,0.823754892637,3.052203526026835
"COC(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1nc2ccccc2s1
",4.9299,0.4252731818810001,2.001878657784962
"Ic1cc(C[NH2+]Cc2ccco2)cs1
",2.2093,0.862696177438,4.133465576311274
"COc1ccc(-c2n[nH]cc2CN2CCO[C@@H]3CC[C@@H](OC)C[C@@H]32)cc1
",2.8536,0.885091332889,3.7951133640959007
"C[C@H](CNC(=O)c1c[nH]c2nccc(Cl)c12)N1CC[NH+](C)CC1
",0.1649,0.7643611272059999,4.124866039159464
"C[C@H](CC(=O)N(C)Cc1nccs1)NC(=O)c1ccccc1
",2.3101,0.8904506726360001,2.598933624135892
"Cc1ccc(C(=O)Nc2cccc(NC(=O)[C@H](C)[NH3+])c2)cc1
",1.81622,0.809422761797,2.5414965415991784
"O=C(NCCN1CCOCC1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl
",1.2794,0.834087558088,2.6687889224806174
"Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1C
",4.02074,0.424410469879,3.0026714618272496
"COc1cccc(-c2cc(NC(=O)C[C@@H](O)c3cccc(F)c3)n(C)n2)c1
",3.297,0.68693401891,2.6855782230407814
"O=C(c1cccnc1OCC(F)F)N1CCc2c([nH]c3ccccc23)C1
",3.4053,0.762922625741,2.522086720232892
"CC(C)N1C[C@H](C(=O)N(C)c2cccc(C#N)c2)CC1=O
",1.77798,0.856146862728,2.8859685536997066
"COCCCNC(=O)CC1CCN(C(=O)[C@@H]2N=C(C)C(C)=C2C)CC1
",1.9473,0.7182843802459999,3.2923696917113845
"CCOC(=O)c1cc(NC(=O)CCC(=O)[O-])ccc1Cl
",0.9853,0.8012806791570001,2.2633645133401554
"COc1ccccc1[C@H](C)NC(=O)[C@H](C)SCC(C)C
",3.6501,0.812123976116,2.8183990711571236
"Cc1cc(NC(=O)C[C@H](C)[NH2+]C[C@@](C)(O)c2ccc(F)cc2)no1
",1.3103200000000002,0.7187811361319999,3.8536692266088526
"O=C(c1ccc(F)c(F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
",3.341,0.7461663366519999,2.128385258694431
"CCOC(=O)[C@@H]1CC[C@H](NC(=O)c2cccc(-c3ccoc3)c2)C1
",3.4082,0.837414137443,2.9281043740700845
"COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
",2.8468400000000003,0.7537899272930001,2.442855171927764
"Oc1ccccc1[C@@H]1C=c2ccccc2=[NH+]1
",-0.3722,0.685541601109,3.8328253596883126
"COC[C@H](NC(=O)NCc1cc(=O)[nH]c2ccccc12)c1ccco1
",2.3080000000000003,0.641863200085,2.8545619994036926
"CCc1cccc(NC(=O)[C@H]2C=C[C@H]([NH3+])C2)c1
",1.3741,0.7666235123459999,3.7052460114523953
"COCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2)C1=O
",-0.8594,0.691494275264,4.284056832401841
"COc1ccccc1[C@H](C)N[C@H](C(=O)N1CCOCC1)C(C)C
",2.2292,0.875377711091,2.8429071833549044
"CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])cc1
",3.46409,0.315209023747,2.4853523556385824
"CC[C@H](NC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)C(=O)OC
",3.69,0.656217091457,2.5811425192708657
"C[C@@H](c1ccccc1)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
",2.6658,0.78876168728,2.438520822933105
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1
",1.568,0.7574006952410001,2.21005667597578
"CN(Cc1cccs1)C(=O)NCC#Cc1ccccc1
",2.9412,0.8557126707930001,2.320594044728308
"Cc1ccccc1-c1ccc2oc([C@H]3CCCN3C(=O)c3ccc4c(c3)OCO4)nc2c1
",5.50922,0.420116263501,2.819856302676998
"CS(=O)(=O)CC[NH+]1CCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CC1
",0.1867,0.703433814029,3.6196539511087686
"COc1cc(OC)c(NC(=O)N[C@H]2CCCC[C@H]2CO)cc1F
",2.5155,0.775544339596,2.9275439622010584
"O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccc(F)cc1
",3.338,0.459213578191,1.9227827665717496
"Cc1ccccc1C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1
",2.68802,0.881125207187,1.7745236672046012
"Fc1ccc(F)c(C[NH2+]Cc2cn3cc(Br)ccc3n2)c1
",2.6386,0.766313151992,3.325880543509093
"Cc1nccn1CC[NH+](C)CCC1CCN(c2cc[nH+]cc2)CC1
",0.8270200000000001,0.830203880786,4.670784226557728
"CCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CN3CC)cc1F
",2.9328,0.8118203651070001,2.300442358599156
"COCC[NH2+]C/C=C/c1ccc2ncccc2c1
",1.4578,0.787878544419,3.2380729005927837
"NC(=O)CCC(=O)N1CCO[C@H](CC(c2ccccc2)c2ccccc2)C1
",2.7015,0.815139152105,2.6748763700354883
"O=C(Nc1ccc2ccccc2n1)c1cccnc1Sc1ccccc1
",5.0333,0.533349568952,2.0300468720810425
"Cc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
",3.22472,0.62926594653,2.2009289330303936
"O=C1C[C@H](Sc2nnc(Cc3ccccc3)o2)C(=O)N1c1cccc(C(F)(F)F)c1
",4.1034,0.542923610277,2.9189667869154667
"CCc1cccc(C)c1NC(=O)[C@@H](C)[NH+](C)CC
",1.4190200000000002,0.821206372894,3.8010813940652937
"COc1cc(Br)cc(/C=N/c2ccc(F)cc2)c1O
",4.053,0.8339387557889999,2.250524415222632
"CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)c1
",2.1399,0.7566840144120001,4.078843391449862
"CN(C)C(=O)c1cc(NC(=O)C(=O)N2CCN(C3CC3)CC2)ccc1F
",0.7726,0.819981930188,2.2571096628114398
"COCCN1CCN(C(=O)NC[C@@H](C(C)C)[NH+]2CCCCCC2)CC1=O
",-0.0299,0.681807807905,4.070103266389341
"COc1ccc([C@@H]2[C@@H](CN[C@H](C)c3cnc(C)s3)CCC[NH+]2C)cc1
",2.77672,0.827097680864,4.50322118800918
"COc1ccc(-c2cc(N(C)Cc3ccn(C(C)C)n3)[nH][nH+]2)cc1
",2.9182,0.7509531218080001,3.429278505347483
"Cc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cc1F
",3.51322,0.921033183076,1.8967376427963192
"C[C@H](C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)N1C(=O)c2ccccc2C1=O
",2.704,0.554267053321,2.766455282570581
"CN(C)C(=O)c1ccc(F)c(NC(=O)N2CC[C@@H]3CCCC[C@@H]32)c1
",3.3239,0.8862621979180001,2.902997939686818
"CC(C)N1CCC[C@]2(CCN(C(=O)c3ccn(C(C)(C)C)c3)C2)C1=O
",3.1062,0.816148268875,3.8686542105945456
"O=C(COC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.6567,0.7473562534899999,1.7883619677395863
"CC1=C(CNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)[nH]c2=O)[C@@H](C)N(C)[NH2+]1
",0.2286,0.465962952686,4.49895344528638
"CCCn1nc(C(=O)Nc2nc(-c3cc(C)n(-c4ccc(F)cc4)c3C)cs2)ccc1=O
",4.5757400000000015,0.444885831027,2.4833355885497834
"CC(C)[NH+]1CCC(C(=O)NCc2ccc(OCc3cccnc3)cc2)CC1
",1.9801,0.7899565621,2.9888265535539986
"Oc1ccc(SCCOc2ccc(Cl)cc2)cc1
",4.2167,0.6306996941449999,1.7520914614948744
"O=C(CCNC(=O)c1ccccc1)NCc1ccc(C(F)(F)F)cc1
",3.1417,0.829503690124,1.7270316757370807
"CSc1ccc(/C=C/C(=O)NC[C@H](C)C[NH+]2CCCC2)cc1
",1.8527,0.597883175023,4.025800054479742
"Brc1ccc([C@H]2C[NH2+]CC[C@@H]2c2cncn2C2CC2)cc1
",2.815,0.904434761776,4.264480364041488
"COc1cccc(CNC(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)c1
",2.5649,0.730028937564,2.046062225574285
"C[C@H]1Cc2nc(SCC(=O)OCc3ccccc3)n(C)c(=O)c2S1
",2.6525,0.461254556345,2.913607820610736
"COc1ccc2cc(C#N)c(SCC(=O)Nc3cc(C)ccc3C)nc2c1
",4.46272,0.635665754269,2.1772061237813425
"O=C(c1ccno1)N1CCN(c2ccc(-c3noc(C4CC4)n3)c[nH+]2)CC1
",1.3785,0.693452933435,3.410446701857497
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)c1ccc[nH]c1=O
",0.6944,0.887378430952,4.0167612302573765
"Cc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)oc2c1C(=O)CC(C)(C)C2
",4.48542,0.7631687170020001,2.6343264599827645
"C=C(C)Cn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)n(C)c(=O)n2C
",1.5406,0.445904745236,3.0810025505618306
"CC(C)c1ccc(CN(C(=O)[C@H]2C[C@H]2C)C2CC2)cc1
",3.957,0.766377029985,2.764060609618664
"Clc1ccc2c(n1)CNCC2
",1.3807,0.598816751804,2.7170488939895368
"CC(C)OC(=O)c1ccc(N2C(=O)C(Cl)=C(Cl)C2=O)cc1
",2.8142,0.628034323309,2.1488892248277747
"COc1ccccc1CCN(C)C(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.55872,0.857434945529,2.3320332773628003
"Nc1ccc(Br)cc1S[C@@H]1CCCC[C@H]1O
",3.4269,0.805895490512,3.299334828037095
"CCn1cncc1[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1F
",1.8766,0.916625586937,4.279388726329538
"O[C@H](CCc1ccccc1)[C@@H]1C[NH+]2CCN1CC2
",-0.4372,0.783839375285,5.059475736594405
"CC(C)COc1ccc(NC(=O)c2ccc(Br)o2)cc1Cl
",4.9826,0.771000758176,2.027722930776997
"COC[C@@H](NC(=O)C[C@@H](C)c1c(C)n[nH]c1C)c1ccc(F)c(F)c1
",3.3022400000000003,0.790224622782,3.3527071363767185
"COC(=O)[C@H](CO)NC(=O)c1c(F)cc(Br)cc1F
",0.991,0.8146829981229999,2.676009245213105
"Cc1ncccc1CNc1cnn(C(C)(C)C)c1
",2.95362,0.893847719878,2.5368351182996065
"CC(=O)N1CCC(NC(=O)C[NH+]2CCC[C@H]2[C@@H](C#N)c2ccccc2)CC1
",0.46818,0.808338112253,4.332691943836578
"O=C(N[C@H]1CC=CCC1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1
",3.7167,0.802591158798,3.2581851928017747
"CC[C@@H](NC(=O)N(C)Cc1cnn(C)c1)c1c(C)nn(C)c1C
",2.06314,0.921432877455,3.13900686374431
"O=C(Nc1nncs1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1
",2.3729,0.6410751896329999,2.261512774638181
"Cc1cccc(O[C@@H](C)C(=O)OCc2ccc(C#N)cc2)c1
",3.3774,0.7780745435699999,2.341703351183039
"Cc1cccc(-c2nnc(COC(=O)c3csc(-c4ccccc4)n3)o2)c1
",4.525519999999998,0.454901834323,2.1797900319451298
"O=C(NCCN1CCN(c2cnc3ccccc3n2)CC1)c1ccco1
",1.7748,0.760693920783,2.172484234718405
"C[C@@H]1CCCC[NH+]1Cc1ccccc1C[NH2+]Cc1cn(C)nc1C(C)(C)C
",1.9385,0.8059744066169999,4.9697205736360965
"CCCCn1nc(C(=O)N2CCCc3c(F)ccc(C)c32)ccc1=O
",3.08392,0.846674061269,2.4916617856271923
"COC[C@H](C)NC1=[NH+]CCCC1
",-0.7261,0.613461219676,4.58427675902403
"Cc1ccccc1OCCN(C)C(=O)c1ccc(=O)[nH]c1
",1.83432,0.918009656852,2.0808193701062234
"C[C@H]1C[C@H](C)[C@H]([NH+](C)CCS(C)(=O)=O)[C@H](O)C1
",-0.6588,0.7392456165710001,5.175120760693434
"COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1
",-0.4254,0.734163060309,3.2530314979245905
"C[NH+](CC1CC([NH3+])C1)[C@@H]1CCOC2(CCC2)C1
",-0.3767,0.719347020818,5.9429381985747005
"CCOc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc12
",3.4286,0.62508339604,2.2935782285423865
"O=C(Nc1nccs1)c1csc(-c2cccs2)n1
",3.5804,0.782970706249,2.304925730781465
"Cc1ccc(Cc2c(C)nc(NS(=O)(=O)c3ccc(Cl)cc3)nc2[O-])cc1
",3.21204,0.6957800005600001,2.5132035002995607
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOC2=O)cc1
",2.5964,0.8439224832150001,2.6853517196328376
"CCCCOc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
",3.5335,0.787642456249,1.8056682586944317
"O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](/C=C/c1ccccc1)n1ncnc1N2
",4.3589,0.7148044435519999,3.5512486517536512
"CC(C)n1cncc1[C@@H]1C[NH+]=C(N)N1C1CC1
",-0.6216,0.763398202297,4.438126444903941
"O=C(Nc1ccccc1OCC1CC1)c1ccc(Br)s1
",4.5517,0.819581555775,1.9876720706950801
"CC(C)C[C@@H]1NC(=O)N(C[C@H](O)c2ccccc2Cl)C1=O
",2.3399,0.8210912948800001,3.083247139112835
"C[C@@H](CCc1ccco1)[NH2+]Cc1cncn1C1CC1
",1.8957,0.831285895865,3.943500266192128
"Cc1ccc(Cl)cc1NC(=O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.87362,0.7176403122149999,1.9478842729976176
"C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1F)c1ccc(C#N)cc1
",2.64508,0.656037064175,2.6435174133709154
"CCCSc1nc2sc(-c3ccccc3)cc2c(=O)n1C
",4.1641,0.514430214166,2.210556697355246
"Cc1ccccc1-c1ccc(N)cn1
",2.63922,0.7370233806029999,1.7804286626152148
"Cc1nnc(SCCC(=O)Nc2ccc(C(C)(C)C)cc2)s1
",4.26492,0.7956254866329999,2.1124852739585087
"O=C([O-])CSc1nnc(NC(=O)CN2CCOCC2)s1
",-1.3492,0.5356578794919999,2.6557538520716
"CC1(C)C[NH+](Cc2nc(C(F)(F)F)no2)CC[C@]1(C)O
",0.6542,0.855866206218,4.941665399168733
"CC(C)(C)[C@@H]([NH3+])CCN1CCOCC1
",0.3653,0.732170998796,3.4837338590406457
"O=C([O-])CC1CC[NH+](CC[NH+]2CCCCC2)CC1
",-2.5099,0.602264094544,5.663126668595465
"Cc1ccc(CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cn1
",3.21502,0.787616113968,2.3728841128889715
"C[C@@H](NC(=O)Cc1ccc2c(c1)CCCC2)C(=O)N1CCOCC1
",1.4714,0.918455725748,2.588775339792321
"CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(SC#N)cc1
",4.67272,0.585670655387,2.767640122900193
"CN(CC1CCN(C(=O)/C=C/c2ccco2)CC1)C(=O)OC(C)(C)C
",3.3983,0.7669788804000001,2.4873729753070783
"COc1ccc(Nc2cc(C)ccc2N)cc1
",3.32942,0.777690910858,1.6208367741482483
"CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1=O
",2.8434,0.8006632320899999,2.4048838122068315
"C#CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1ccc(OCCC)cc1
",2.3562,0.808957278719,4.005807151923734
"CC[C@@H]1CCCCN1C(=O)CNc1ccc(F)cc1C
",3.33712,0.899093068877,2.477105130047061
"CCN(C(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C)c1ccccc1
",4.6692,0.539024755778,2.6351873323525226
"Cc1ccc([C@H](CCC(F)(F)F)C(=O)[O-])cc1
",2.17102,0.8178140521680001,3.1141050373753005
"CCOc1ncccc1CNC(=O)C/C=C/c1ccc(F)cc1
",3.3391,0.8369051684540001,2.2230537589878203
"C[C@H]1C[C@@H](OC(=O)[C@@H]2CCCN(C(N)=O)C2)CC(C)(C)C1
",2.5351,0.7944762432089999,3.48689672583364
"COc1ccccc1NC(=S)NNC(=O)Cc1c(Cl)cccc1Cl
",3.5623,0.542514539367,2.013749910763842
"CCn1nccc1[C@H](N)C1([NH+](CC)CC)CCCC1
",1.1403,0.8205307057610001,4.487665512266808
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CS[C@H](C)[C@H](C)O
",2.34422,0.621590742056,3.045238693798634
"CCc1cc([O-])nc(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1
",1.59832,0.6952815689219999,3.280059818589676
"Cc1ncc(CNC(=O)[C@H](C)Cc2c(C)n[nH]c2C)s1
",2.28646,0.889552109608,3.1755332719052016
"C[NH+]1CCN([C@H]2Cc3ccccc3[S@](=O)c3ccc(Cl)cc32)CC1
",1.9342,0.8440361667470001,4.441262233601861
"Cc1ccc2nc(COC(=O)[C@@H](C)CC3CCCC3)cc(=O)n2c1
",3.26252,0.777496053779,2.927270716538338
"S=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
",4.2411,0.7168942052330001,2.1603310279251997
"O=C(CSc1ccc2ccccc2n1)NNC(=O)c1cccc([N+](=O)[O-])c1
",2.6963,0.396581984601,2.1500468409589004
"CC[C@H]1C(=O)NCCN1CC(=O)N1CCCCCC1
",0.5994,0.829774154314,2.6877238093156706
"Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2F)cc1
",4.94972,0.538639990094,1.8765596156685795
"C=CCOc1cccc([C@@H]2SCC(O)=Nc3n[nH]cc32)c1
",3.3987,0.832254744886,3.937575695134631
"C=CCOc1cccc(NC(=O)Nc2ccccc2OC)c1
",3.904,0.768788643069,1.7868596209230212
"O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc(Cl)c1
",3.648,0.8199581813169999,3.6520402473186326
"Cc1n[nH]c2cc(NC(=O)[C@@]3(C)CCCO3)ccc12
",2.37892,0.870264316089,3.1589956041874654
"C[C@@H](CO)CS[C@@H]1CC[C@H]([NH3+])C1
",0.511,0.692011203207,4.893346304645156
"Cc1ccc(OCC(=O)NN=Cc2ccncc2)cc1
",1.91912,0.669897377274,1.898856909449794
"COc1c(F)ccc(C#N)c1[N+](=O)[O-]
",1.61418,0.536054061301,2.548350855962408
"CC1=C(C)C(=O)N(C[C@H](CC(C)C)C(=O)[O-])C1=O
",0.1038,0.667678564348,3.5716649852055884
"Cc1nc(C)n(-c2ccccc2NC(=O)N[C@@H]2c3ccccc3C[C@@H]2C)n1
",3.93914,0.717019934235,3.2006576891521585
"CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NC(C)C)c3ccccc3C(=O)N1CC2
",3.8454,0.7437774564149999,3.2022153613309485
"Cc1ccc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1S(=O)(=O)N(C)C
",3.04172,0.8848674327580001,2.9511763179623967
"CCCNC(=O)[C@@H]1CCC[NH+]([C@@H]2CCN(c3sccc3C#N)C2=O)C1
",0.54618,0.819529604787,4.774186305425978
"Cc1ccsc1CN(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O
",0.35082,0.8137546657439999,2.591746330350883
"C[C@H]1Cc2ccc(F)cc2NC(=O)[C@H]1NC(=O)OC(C)(C)C
",2.8497,0.8319738667730001,3.2391543513357552
"C=CCCC[C@H](C)[NH+](C)Cc1nnc(C)n1C
",0.88302,0.572985087355,4.594455543224972
"O=C(CCn1nnc2ccccc2c1=O)N1CCOC[C@H]1C1CC1
",0.8190000000000001,0.843595919147,2.888191393304026
"CN(C(=O)c1ccccc1-c1cncnc1)[C@@H]1CCc2ccccc2C1
",3.7731,0.7055008016009999,2.7273111028931414
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NCc2csc(C(C)C)n2)cc1
",3.3823199999999995,0.830170559533,2.8096082189710057
"CC[C@H]1CCN(c2cc(C(F)(F)F)ccc2C)CCC[NH2+]1
",2.95602,0.881684002412,3.7003249406883993
"Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2
",3.14342,0.755052005707,3.5698973900227964
"N#CCc1ccc(NC(=O)NCc2ccnc(OCc3ccccc3)c2)cc1
",4.04838,0.631130652162,2.1007249930679173
"CN(CC(=O)Nc1ccccc1Br)c1ccc(F)c(F)c1
",3.8022,0.877419237041,1.991679959954716
"CCS(=O)(=O)NCCc1n[nH]c(Cc2ccc(C)cc2)n1
",1.18572,0.813852239067,2.45923475472161
"Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",3.55812,0.8093464170720001,1.7884413460667528
"Cc1cc2c(=O)n(CC(=O)Nc3ccccc3F)cnc2s1
",2.54422,0.8057309673690001,2.1085506524721165
"COc1ccc2c(CC(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc(=O)oc2c1
",1.4852,0.5964806690359999,3.4332756847482764
"C[C@H](C(=O)[O-])c1ccc2ncccc2c1
",1.0882,0.738345715758,2.911094431481517
"CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)cc1
",3.5242,0.808224467196,2.224354389904848
"N#CCCCNC(=O)[C@H]1CCCCC[C@H]1[NH3+]
",0.59718,0.551495008371,3.7734425203447874
"CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)o1
",4.0991,0.845650252702,3.0519891614358805
"COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(I)cc1
",3.852,0.438180489518,1.9081864088891545
"CC/C(=C/C(=O)Nc1ccc(CS(C)(=O)=O)cc1)c1ccccc1
",3.6633,0.792387646488,2.16311684532182
"CC(C)(C)n1cc(NC[C@H]2CC=CCC2)cn1
",3.4063,0.794551079181,3.310495614298377
"COC(=O)c1ccccc1N(C)C(=O)C[NH+](C)Cc1cccc(C#N)c1
",1.0225799999999998,0.7989671853270001,3.532524868075328
"CC[C@@H](C)CO[C@@H]1CCC[NH2+][C@@H]1C
",1.1634,0.709155236365,4.9268997380013895
"COc1ccc2[nH]cc(CCn3c(NC(=O)c4cccs4)nc4ccccc4c3=O)c2c1
",4.4429,0.387699136816,2.3798679458698833
"Cc1nc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)no1
",1.77272,0.863233974051,2.8524260191401454
"CC(C)[NH+](C)[C@@H](C)[C@@H](C)C[NH2+]C(C)(C)C
",0.29600000000000004,0.674835138749,5.780938013241387
"Cc1ccc(Cn2c(C)c(C[NH2+]Cc3ccco3)c(C(=O)[O-])c2C)cc1
",1.68176,0.7086479066050001,3.385010943625936
"COc1ccc2c(c1)[C@@]([NH3+])(Cc1nccs1)CCC2
",2.1679,0.936065494798,3.5823271193389807
"CC(=O)NCc1ccc(C(=O)Nc2cnc3ccccc3n2)cc1
",2.5182,0.772344480681,1.901175947802729
"COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
",3.0579,0.917780590912,1.7339512361766405
"CC(C)C(=O)NCCNC(=O)c1cc(C2CC2)nc2ccc(F)cc12
",2.7533,0.788171170809,2.229170299721794
"COc1ccc(-c2csc3ncnc(NCCc4cccnc4)c23)cc1
",4.4165,0.526665495744,2.215606912041084
"CCN(CCN1C(=O)NC2(CC[NH2+]CC2)C1=O)c1ccccc1
",0.1607,0.7798740445360001,3.725138648088997
"C[C@@H]1Sc2ccc(C(=O)N3CC[C@H](C)[C@@H](O)C3)cc2NC1=O
",1.9622,0.83437390272,3.4389958294163945
"CC(=O)c1cccc(NC(=O)CCNC(=O)c2ccco2)c1
",2.2408,0.802660348272,1.837130305077576
"CN1CCCc2cc(-c3cncn3CC[NH2+][C@H]3CCS(=O)(=O)C3)ccc21
",0.6829999999999999,0.849144885526,4.011928252690711
"CNC(=O)c1ccc(NCC[NH+]2CCCC[C@@H]2C)c([N+](=O)[O-])c1
",0.8236,0.543158351326,4.097883625662597
"CC[NH2+][C@H]1[C@@H](CN2CCc3sccc3C2)CCC1(C)C
",2.4943,0.903001991336,4.332474779659148
"Cc1nn(-c2ccccc2)c(C)c1Nc1ccc2nnc(C)n2n1
",2.97886,0.622051016211,2.4330990247258044
"Cc1ccc(C(N)=O)cc1NC(=O)N1CCCCCC1
",2.50182,0.8687123805060001,1.7865979382485817
"O=C([O-])c1cccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)c1
",0.1684,0.8468487482800001,2.9575917572623176
"CC(C)n1cnnc1C[NH2+][C@H](C)c1ccc2c(c1)C(C)(C)C(=O)N2
",1.9133,0.885399552932,4.067736574210075
"O=C([O-])CCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S
",3.3342,0.380144682335,2.6215928949049534
"COc1ccc(NS(=O)(=O)c2c(C(=O)N3CCC(C)CC3)c(C)n(C)c2C)cc1
",3.32344,0.79167500558,2.3157065963021406
"CSCC[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)NCCc1[nH+]c[nH]c12
",1.0726,0.588161627836,4.392828918006068
"Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1-c1cccs1
",3.185,0.59372425215,2.4440793356175057
"NC(=O)Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1cccc2ccccc12
",3.6098,0.723165836521,2.782333380613963
"O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCS[C@H]1c1ccccc1F
",4.8938,0.328238792698,2.919720317188529
"Cc1c(C(=O)N(Cc2ccncc2)Cc2cccnc2)oc2ccccc12
",4.3738199999999985,0.509453379093,2.2326595548273094
"CCCn1c([C@@](C)([NH3+])CC)nc2cc(Cl)ccc21
",2.9668,0.899842279425,3.3550823901608813
"COc1ccc([C@H](CNCc2ccccc2Cl)N2CCOCC2)cc1
",3.5117,0.800176004254,2.4391026737977928
"O=C(Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1)c1c(Cl)cccc1Cl
",5.2711,0.5466930306560001,2.786133095630076
"CC(C)(C)C[C@H](O)[C@]1(C#N)COc2ccccc2C1
",2.92858,0.8802235876610001,3.792454704497304
"CC1(C)CC(=O)C=C(/N=C2\C=CC3=NC([O-])=NC3=C2)C1
",1.325,0.6798938950660001,4.338456454732098
"C[C@H]1CN(C(=O)Nc2ccc(I)cc2Cl)C[C@H](C)O1
",3.5857,0.7214972321600001,2.992383994438132
"COc1cc(-c2nc(C(=O)NC(C)C)cs2)ccc1OCc1c(F)cccc1Cl
",5.3284,0.527150635599,2.222088853145156
"O=C(NCCc1ccc(F)cc1)Nc1ccc(F)cc1Cl
",3.9824,0.8500779939640001,1.7132720428572041
"O=C(c1ccccn1)N1CCC(CNS(=O)(=O)c2cccs2)CC1
",1.9738,0.883296147597,2.23387093108032
"CS(=O)(=O)[N-]c1cccc(NC(=O)C2(c3cc(-c4ccccc4)on3)CC2)c1
",3.9767,0.655157532744,3.2350928416441618
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccccc1F)C1CC1
",4.36194,0.613091186645,2.17687862548058
"CC(C)OC(=O)c1ccc(Cl)c(NC(=O)Cc2c[nH]c[nH+]2)c1
",2.2286,0.829791390298,3.199844164248547
"C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1C(F)(F)F
",3.08538,0.618899841722,2.50296896192915
"Cc1nc(C[C@@H](O)c2ccc(Cl)cn2)sc1C
",3.0844400000000003,0.919128006774,3.0101195709268533
"Cc1ccc(CNC(=O)C[NH+]2CCC(c3nnc(-c4ccco4)s3)CC2)cc1
",2.18522,0.670879251735,3.4071281825613493
"O=C1O[C@@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]13)[C@H]2Sc1ccccc1
",0.7047,0.779881034603,5.166139272310467
"COC(=O)C1(N(C)C(=O)c2cc(Cl)ccc2F)CCCCC1
",3.427,0.782592464875,2.512207203340605
"COCCN1C[C@@H](c2ncc(-c3ccc4c(c3)OCCO4)[nH]2)CC1=O
",1.8102,0.902158319368,3.022378543133936
"COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3C)oc12
",5.0911,0.390139874047,2.37960667563037
"CCc1noc([C@H](C)[S@@](=O)Cc2ccc(C(C)C)cc2)n1
",3.7653,0.790972228257,3.463319203890164
"COc1ccc(-c2noc(CN3CCN(CC(F)(F)F)CC3)n2)cc1
",2.4251,0.820184466507,2.1583366099577908
"COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccccc1OC
",3.42422,0.759876156425,1.8606487202328916
"COc1ccc(-c2cc(=O)oc3c(C)c(OCC(C)=O)ccc23)cc1
",3.74482,0.643854303672,2.1620639834293907
"CC[C@H](COC)Nc1nc(C(F)(F)F)ccc1C(N)=S
",2.5715,0.789285441084,3.0829959345256004
"COCCNC(=O)N1CCC(c2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1
",2.63422,0.720633877227,2.327974275431893
"Cc1ccc(/C=C/C(=O)N[C@H](C)c2nc(C)cs2)c(C)c1
",3.95896,0.838632719645,2.7696962934735443
"COc1ccc(S(=O)(=O)Nc2ccccc2-n2cccn2)cc1
",2.6817,0.777677635167,1.9134432694773305
"Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C(=O)N(C)C)CC2)cc1[N+](=O)[O-]
",0.61332,0.602748737724,3.840747065877524
"Nc1ccc2c(c1)CN(C=O)C2
",0.7408,0.497033432294,2.7588845478331763
"CCn1cc[nH+]c1-c1cccc(NC(=O)NCc2cc(F)cc(OC)c2)c1
",3.4585,0.683658079611,3.011513174625234
"Cc1ccccc1CNC(=O)C(=O)Nc1ccc(C(C)C)cc1
",3.37332,0.834309137429,1.7634943402815253
"C[NH+](CCN1CCOCC1)Cc1cccc(C(=O)Nc2ccccc2)c1
",1.2858,0.796620135656,3.1710876211117647
"COC(=O)c1ccc(/C=N/OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
",2.7646,0.4853055888840001,3.1960452901032714
"C[NH2+][C@]1(C(N)=O)CCC[C@@H]1CC[NH+]1CCCC(C)(C)CC1
",-0.3111,0.662839752979,5.790261963862398
"C[C@H](NC(=O)[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc(Cl)s1
",2.8162,0.861412531975,4.526259169355145
"CO[C@H]1CCCN(C(=O)N[C@@H](C)c2ccccc2Cl)C1
",3.2214,0.91594576903,2.770577093135147
"C/C(=N\c1ccc(C)cc1)[C@H](C)[N+](=O)[O-]
",2.7526200000000003,0.431129757333,3.2637038820309683
"[NH3+]C1(Cc2nc(CCC(F)(F)F)no2)CCCCC1
",2.0518,0.920443650238,3.5003017737131965
"Cc1ccc(C)c(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1
",3.41834,0.586633226147,3.125233299720695
"C[C@H](C#N)Oc1ccc(C[NH+](C)CCC2CC2)cc1
",1.79228,0.816190794154,4.151797966750291
"Cc1cc(C)cc(OCn2ccc(-c3nc4c5cnn(C)c5ncn4n3)n2)c1
",2.5278400000000003,0.479549201335,2.848093014748134
"C[C@@H]1CC[C@@H]([NH2+]Cc2cc(Cl)ccc2[N+](=O)[O-])[C@H](C)C1
",3.1363,0.676197852327,4.249573126041343
"Cc1nc(COc2ccc(C(=O)N[C@@H](C)C3CC3)cc2)no1
",2.48532,0.885799370556,2.5982614156991684
"CSCC[C@@H](C)NC(=O)c1cccc(-c2ccoc2)c1
",3.818,0.8516837531579999,2.6644747367561408
"COc1cccc(C(=O)OCC#CCSc2nc3ccccc3c(=O)n2C)c1
",2.8946,0.284505298656,2.3986554292780475
"CC(C)Sc1ccc(C(=O)Nc2nnc(-c3ccnn3C)o2)cc1
",3.2229,0.704868050351,2.4911058809130946
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)CC(C)C
",1.7724,0.674152345055,3.932465245869088
"COc1cccc([C@@H]2CN(C(=O)c3c4c(nn3C)CCCC4)C[C@]23CCCCC(=O)N3)c1
",2.9761,0.794753207561,4.2164927379104125
"O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(F)cc1
",3.6043,0.562029530733,3.476843176124629
"COc1ccc([C@H](NC(=O)NCCNC(C)=O)C2CC2)cc1
",1.5816,0.675212206083,2.5015129350418044
"O=C([O-])[C@H](C[NH+]1CCCC1)c1ccc(Br)cc1
",-0.0387,0.8727392838410001,4.5465158066060685
"CCN(Cc1cccc(Cl)c1)C(=O)N[C@@H](c1ncc(C)s1)C1CC1
",4.787719999999998,0.766341857182,3.030962970202145
"CSc1ccccc1C(=O)N1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1
",1.9865,0.871764463339,3.9381355973327863
"CC[C@H]([NH2+]C[C@H](C)[S@](C)=O)c1ccc(C)cc1
",1.77652,0.830645049443,4.502784429364891
"O=C(C1=C(Nc2cccc(F)c2)c2ccccc2S1(=O)=O)N1CCOCC1
",2.2525,0.8749506084209999,2.539751336463397
"CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)CCC(C)(C)C
",3.5632,0.7849653078200001,2.1122154350167097
"C[NH+](Cc1cc(-c2ccccc2)on1)[C@H]1CCC(=O)N(Cc2cccc(Cl)c2)CC1
",3.591,0.641117267213,3.798896035294328
"COc1cccc(CN2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)c1O
",4.2811,0.8390097849570001,2.651803521968201
"Cc1cccc2c1OCCC[C@H]2[NH2+]C1C(C)(C)C1(C)C
",3.20672,0.866946271337,3.901359891951822
"C[NH2+]Cc1sc(N2CCC[C@H]2C(C)C)nc1C(C)C
",2.5845,0.897940616771,4.093876274798904
"C[C@H](C(=O)NN)[NH+](C)CCc1cccs1
",-0.8163,0.366721230084,4.440754668490802
"Cc1ccccc1[C@@H](C#N)NC(=O)c1ccc(C=O)cc1
",2.8022,0.868607254541,2.5395206157322328
"COc1cc(/C=N\NC(=O)c2ccn[nH]2)cc(Br)c1O
",1.6503,0.5873824355170001,2.5114539822046247
"Cc1ccc(S[C@@H]2CCCCC[C@@H]2C#N)cc1
",4.5596,0.681749977269,3.0309409094115787
"C[C@@H](Nc1ncccn1)c1ccc(OCC(F)(F)F)cc1
",3.5908,0.8930616969930001,2.5882872389395324
"C[C@@H]1CN(c2cc(Cl)ccc2N)S(=O)(=O)C1
",1.7081,0.7883071834469999,3.3412805265896948
"COC(=O)[C@@H](NC(=O)c1cc2ccccc2oc1=O)C(C)C
",1.7204,0.691676933679,2.4501418127215
"Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3C#N)n2)cc1
",3.2901,0.761780331104,2.556688749356571
"CCCc1nn(C)c2c1nc(N)n2C[C@@H]1CC[NH+](C)C1
",-0.1609,0.842062533142,4.894151818409872
"CCC[C@H]1CC[C@@H](C)C[C@@H]1O
",2.5836,0.649604152868,3.3185295550590226
"CC(=O)Nc1cccc2c1C(=O)OC2
",1.3154,0.6884348991150001,2.2635941951595946
"O=C(N[C@@H](C(=O)N1CCCC1)C1CCN(C(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCO2
",2.8276,0.704923457924,2.835135336298176
"O=C(Cn1sc2ccccc2c1=O)NCCc1c[nH]c2ccccc12
",2.9032,0.575676947812,2.360970730381068
"O=C(/C=C/c1nnc2c3ccccc3cnn12)NCc1ccc2c(c1)OCO2
",2.3358,0.553010275743,2.608514680899919
"Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc3n2CCCCC3)cc1
",3.53784,0.651972551925,2.3728126728677914
"COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(C)o3)ccc2C)cc1
",4.35774,0.524282461268,2.1983949118590704
"O=C(c1ccc(Cl)cc1Cl)N(Cc1ccc(N2CCCCC2)o1)[C@@H]1CCS(=O)(=O)C1
",4.4062,0.618889715861,3.0640809950602637
"Cc1ccc([N+](=O)[O-])c(N[C@H](C)[C@H](C)N2CCOCC2)c1
",2.4243200000000003,0.666785586293,3.124413103094408
"CC(=O)c1ccc(Oc2ccc(C(=O)NC3(C#N)CC3)cc2)cc1
",3.46748,0.837045888899,2.047307201234565
"Cc1cccc(NC(=O)N2CCC[C@H](C(=O)Nc3cccc4cn[nH]c34)C2)c1
",3.75392,0.630226864997,2.67517044464185
"CCOC[C@@H]1CCN(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)C1
",2.1752,0.812312000493,3.690491467265612
"C[C@H](NS(C)(=O)=O)C(=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",0.5974,0.832910588722,3.083880368838776
"O=C1CN(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)C(=O)N1
",-0.8738,0.6169181036110001,2.4617285410969583
"CCOC(=O)N1CCC[C@@H](C(=O)Nc2cccc(CC(F)(F)F)c2)C1
",3.5984,0.8722646741969999,2.5948767151227567
"CS(=O)(=O)CCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1CC1
",2.424,0.843046725313,2.2779183809130963
"O=C1N[C@H](c2ccc(F)c(F)c2)N2CCCC[C@H]12
",1.9477,0.8328440842010001,3.1547453080924424
"O=C(NCCOc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
",3.1661,0.477577111917,1.8315762107847728
"Cc1cc(C)c2c(CC(=O)NNC(=O)c3cccc(Cl)c3)coc2c1
",3.70674,0.683028741887,2.2437681592535643
"N#Cc1c(-c2ccco2)nn(-c2cnccn2)c1N
",1.37618,0.745683429472,2.7795510414266147
"COCc1ccccc1NC(=O)CNC(C)=O
",0.9076,0.8100939155310001,1.7873006243937477
"COc1cc(-c2nc3sc4ccccc4n3c2NC(C)(C)C)cc(OC)c1O
",5.1492,0.47911279023,2.605090976615326
"C[C@H]([NH2+]C[C@H]1CN(C2CC2)CCO1)c1ccc(N2CCOCC2)c(F)c1
",1.1499,0.832753813058,3.884642303690885
"CCCC[C@@H](CC)Cn1nnc(N)c1C(C)(C)C
",3.3742,0.827872454461,3.3167579199881967
"COc1ccc(OC)c(COC(=O)c2ccc(OC)nc2)c1
",2.4644,0.7632382849699999,1.9131121909336544
"COc1cncc(N2CCN([C@H]3CC[NH+]([C@H](C)c4ccccc4)C3)CC2)n1
",1.0256,0.8659080796940001,4.220748851485892
"FC(F)Oc1ccccc1[C@H]1CC(c2ccccc2)=Nc2ncnn21
",3.9934,0.696060859178,2.9003313355470013
"CCC[C@@H](NC(=O)Cc1ccccc1OC)c1nnn[n-]1
",1.0375,0.829395663435,3.5976136144284503
"COc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)cc1
",2.5936,0.85307316603,4.741875494824563
"C[C@H](CCl)CS(=O)(=O)[N-]c1ccc(O)cc1[N+](=O)[O-]
",2.5103,0.492092074402,4.192689245213106
"C[C@H](Nc1nc2ccc(F)cc2s1)c1ccc(F)cc1
",4.7476,0.719521166294,2.408585667930229
"Cc1cc(=O)n(C)cc1NC(=O)C1(c2cccc(Cl)c2)CC1
",3.01742,0.935851263502,2.4271064341098327
"FC(F)(F)c1ccc(C[C@]2(C3CC3)CCC[NH2+]2)cc1
",2.7539,0.864780798165,3.870761883819783
"CCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2ccc(-n3nc(C)cc3C)nn2)C1
",3.5442400000000003,0.598006058841,2.8495820554206333
"COc1ccc([C@H](CNC(=O)Cc2ccc(Cl)c(Cl)c2)[NH+](C)C)cc1
",2.5465,0.7717043652869999,3.2271904274973386
"CCN(c1cccc(C)c1)c1ncnc(OC(C)C)c1[N+](=O)[O-]
",3.63842,0.581941712084,2.557849663083724
"C=C(C)CN(CC)C(=O)COc1cc(C(=O)N(C)C)ccc1C
",2.50022,0.725039226191,2.245192988610656
"CC(C)(C)c1ccc(CNC(=O)NC[C@@](C)(O)CN2CCOCC2)cc1
",1.8665,0.725981931924,2.7845710219214808
"CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21
",3.6835,0.636627854015,2.737170755442161
"O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(F)cc1Cl)N2c1ccccc1F
",3.8932,0.719390855493,3.363563083757553
"C#CCN(CCC(=O)N(C)CCC#N)[C@H]1CCc2ccccc21
",2.37128,0.727078728329,3.2109751515855
"COc1ccc(N2CCN(C(=O)[C@H]3N=NC4=C3CSc3ccccc34)CC2)cc1
",3.6952,0.758480932657,3.2602689879156976
"O=C(CCn1ncc(=O)c2ccccc21)NNC(=O)NCC(F)(F)F
",0.6793,0.712377552929,2.4878365204575794
"CC(=O)N1CC[C@@H](C(=O)O[C@H](C)Cn2cccn2)C1
",0.6832,0.764360016127,3.198090564718361
"COc1cc(OC)c(-n2c(N)nc3cccnc32)cc1Cl
",2.6733,0.8016756065970001,2.3381747807972277
"CCCCN(C)C(=O)C1CCN(C(=O)Nc2cc(OC)ccc2F)CC1
",3.3367,0.825638578108,2.1178910279251997
"O=C(NCCO)c1ccc(Oc2nnc(-c3ccccc3)s2)cc1
",2.7195,0.716593141878,2.1032226940999093
"Cl[C@H]1CCC[C@H]([C@H]2CCOC3(CCCC3)C2)C1
",4.5234,0.59945618461,4.316000409983247
"Cc1[nH]c2ccc(C(=O)Nc3ccc4c(c3)CCC4)cc2c1C
",4.52574,0.686325154391,2.031729283463344
"C[C@H]([NH3+])c1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1Cl
",0.5102,0.830461064957,5.2616294443375935
"O=C(NCCc1csc(N2CCCC2)n1)N1CCC[C@H]1c1ccccc1
",3.8325,0.84290384412,2.7017023905528497
"CO[C@@]1(C)C[C@H]([NH2+]Cc2cccc(OCC#N)c2)C1(C)C
",1.85598,0.874976577281,4.324010450574513
"O=C(Nc1ccccc1F)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",3.9659,0.8674894981100001,2.5293909772751384
"CN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)[O-])cc1Br
",-1.0816,0.7618190723280001,2.793677200981346
"O=Cc1c(Cl)nc(Cl)n1-c1ccc(Cl)cc1
",3.645,0.7636338525699999,2.5271253984252557
"Cn1c(CC2C[C@@H]3CC[C@H](C2)[NH2+]3)nc2cccnc21
",1.0152,0.8849589055930001,5.310208416073975
"COc1ccc(-c2nc(CNC(=O)[C@@H](C)n3nc(-n4cccn4)ccc3=O)cs2)cc1
",2.4385,0.477124128682,3.029484043320373
"O=Cc1ccc(C(=O)N2CCO[C@H](c3cccc(OC(F)F)c3)C2)[nH]1
",2.6423,0.838895571627,3.2114873515163684
"Cc1ccc2oc(C(=O)N(C)c3ccc(S(C)(=O)=O)cc3)cc2c1
",3.42132,0.715693424498,2.178443992801208
"O=C(NCC(C1CC1)C1CC1)c1c[nH]nc1-c1ccccc1
",3.2427,0.84550894786,2.662468412131812
"CCCc1c(C(=O)Nc2ccccc2Cl)cnn1Cc1ccccc1
",4.7896,0.661714882406,2.0002685438689483
"COC(=O)c1ccc(C[NH+]2CCC([C@@H](O)c3ccccc3)CC2)cc1F
",2.1408,0.80840713294,3.6900577163081736
"CC(C)c1ccc(C[NH+]2CC[C@H](CNC(=O)C3([NH3+])CCC3)C2)cc1
",0.4956,0.712362667467,4.6848822106397465
"Cc1ccc(-n2c(S[C@@H]3CCOC3=O)nc3ccccc3c2=O)cc1F
",3.2408200000000003,0.514894001047,2.7996003358507937
"Fc1ccc(C2=N[NH+]=C(NCc3ccccc3)SC2)cc1F
",1.6421,0.91057566055,3.0696536456482955
"CCNC(=O)COc1cccc(NC(=O)N2CCC[C@H](CC)C2)c1
",2.8554,0.8345977122220001,2.460960761787206
"CCc1ccc(O)c(NC(=O)CCCc2nc(C(C)(C)C)no2)c1
",3.5965,0.7698860837,2.340741894899109
"CC[C@@H]1CCC[C@](C[NH3+])([C@](C)(O)C=O)C1
",0.7648,0.690036059734,4.895040414488788
"CCOC(=O)/C(CC)=C(\C)NNC(=O)c1ccc(Br)cc1
",2.9306,0.463664662545,2.381446049581968
"CO[C@]1(C)C[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)C)C1(C)C
",1.857,0.837634779474,3.887666017713558
"COc1ccccc1C[NH+](C)CC1CCC(C[NH3+])CC1
",0.7582,0.8056489200470001,4.128316842019299
"Cc1noc(C)c1S(=O)(=O)NCC(C)(C)c1ccc2c(c1)OCCO2
",2.31874,0.87447021011,2.569089363266944
"CCCCCN(C)c1ncc(C(=O)[O-])cc1Cl
",1.7249,0.732290410575,2.7942244413723287
"CC[NH+]1CCC(O)(C[C@H]2CCCN(S(C)(=O)=O)C2)CC1
",-0.5222,0.7638579533409999,4.423076768408699
"C=CC[NH+](Cc1cccc([N+](=O)[O-])c1)Cc1occc1C
",2.26732,0.483568822267,4.109327134637056
"C[NH2+][C@H](C=C(C)C)c1nc[nH]n1
",0.0052,0.640576085707,5.340556520439085
"CCCCC[C@H](Br)[C@H](C)c1ccncc1
",4.5289,0.5224487306369999,3.120696614349823
"C=CCN(CC=C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",2.8086,0.329510983764,2.4489085226641656
"C[C@H]([NH2+][C@H]1CCc2n[nH]cc2C1)C(C)(C)C
",1.265,0.786423070185,5.120791191673459
"COC(=O)[C@@H]1CC(=O)N(C)C12CC[NH+](CCCc1ccccc1)CC2
",0.688,0.813167122027,4.466848493941686
"C[C@@H]1CCC[C@H](C(=O)NCc2cccc(OCC(N)=O)c2)C1
",1.9932,0.847404701726,2.702222761984702
"CCn1ncc2c1CCC[C@@H]2[NH2+][C@H](C)C(=O)NCCc1cccs1
",1.6527,0.8066010280660001,4.125419424237308
"CCc1ccc(C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)cc1
",2.3507,0.747531841283,2.1068479510021216
"CCNC(=O)/C(C#N)=C/c1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O
",3.14672,0.5276502282159999,2.5325196223759256
"NC(=O)CC[C@H](NC(=O)N[C@H]1CCOC1)C(=O)[O-]
",-2.5415,0.509180874709,3.573559769261527
"Cc1cccc(C)c1O[C@H](C)C(=O)Nc1ccc(CCC(=O)N(C)C)cc1
",3.73024,0.786920230276,2.4521857895141377
"CC(C)c1[nH+]ccn1CCC(=O)Nc1ccccc1C[NH+]1CCCC1
",1.6331,0.796248872794,4.232833928484335
"CCC[C@H](CNC(=O)N1CCN2C(=O)NC[C@H]2C1)C(=O)[O-]
",-1.4284,0.6866314420749999,3.8185733152959984
"CCc1cccc(C)c1NC(=O)N1CC[NH+](C)CC1
",0.91962,0.8290798880220001,3.32477434265369
"O=C(Cc1ccc(CO)cc1)N1CCC([C@H](O)CCc2ccccc2)CC1
",2.9537,0.783530727314,2.522179920331343
"CC(C)[C@H](NC(=O)c1cccs1)C(=O)OCN1C(=O)c2ccccc2C1=O
",2.2994,0.608432947772,2.697456109680457
"Cc1csc(C[NH2+]C[C@H]2CCC[C@H]2C(=O)[O-])n1
",-0.31888,0.810518245275,4.804861396067781
"O=[N+]([O-])c1cc(C[NH2+]C2CC2)ccc1OC1CCCC1
",2.142,0.641808422417,3.23133360915662
"CC(=O)N(/[NH+]=c1/oc(=O)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
",-0.0213,0.526643726381,3.1991171702425767
"C[C@@H]1CCC[C@@](CNC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cccnc2)([NH+](C)C)C1
",0.8106,0.815726712279,4.5851059678417405
"Clc1nc2sccn2c1[C@@H]1NCCc2[nH]c[nH+]c21
",1.4265,0.715625069912,4.69580616019139
"Cc1nc(CN2C(=O)C(=O)c3cc(Cl)ccc32)sc1C
",3.14284,0.7900513395300001,2.3458729981886397
"Cn1c(S[C@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCC3
",2.2445,0.846807226574,3.1541295571799046
"CC[NH+]1CCC[C@@H]1CNC(=O)C[C@H](O)c1ccc(Cl)cc1
",0.9469,0.743188570423,4.368986398515999
"CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)cc1C
",5.53404,0.601707744554,2.9263231670059646
"COCCn1c(SCC(=O)N2CCC[C@H](C(N)=O)C2)nc2cc(Cl)ccc21
",2.1521,0.708514580661,2.7487494781015087
"CCC[C@H]1C[C@H]1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
",3.03824,0.631157923009,3.454293540542799
"CCO[C@@H]1CCC[NH+](CC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)C1
",1.9432,0.8640382878589999,4.31321682827409
"C[C@@H]1CCc2c(sc(NC(=O)C3CC3)c2C(N)=O)C1
",2.3203,0.891512169918,2.6476774582308598
"O=C([O-])c1cncc(Nc2cc(Cl)ccc2Cl)n1
",1.8905,0.93597061434,2.6887357336842217
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCOC2(CCCC2)C1
",3.30526,0.604330526608,3.261418392391895
"CC(C)Oc1ccc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1
",1.91598,0.901854546452,2.883490013180962
"CCCN(Cc1ccccc1)Cc1n[nH]c(=O)[nH]1
",1.5102,0.81944902597,2.415655070962329
"Cc1oc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1S(N)(=O)=O
",2.7852200000000003,0.893852637325,2.1627016897455866
"O=C(Cc1ccc([N+](=O)[O-])cc1)NC[C@@](O)(c1cccs1)C(F)(F)F
",2.7651,0.597326849852,3.0533592844715667
"Nc1ccc([C@@H](O)[C@H](CO)NC(=O)COc2ccc(Cl)cc2)cc1
",1.5117,0.571926969757,2.759669581477862
"C[C@H]1C[C@H]([NH2+]Cc2cccc(OCC#N)c2)c2ccccc2S1
",3.2779800000000003,0.902193427354,4.021298249658004
"CCN(C(=O)NCCC(=O)Nc1ccc(C)cc1Cl)C1CCCCC1
",4.34122,0.75421465794,2.1371290383744452
"COC(=O)c1ccc(OC(=O)C=C(C)C)c([N+](=O)[O-])c1
",2.253,0.276205099834,2.2440211654930344
"O=C1COCC(=O)N1CCCS
",-0.3083,0.5064189328,2.768327575393851
"Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1F
",2.78332,0.572780086982,2.3391765537913933
"COCCCn1cnnc1[C@@H](C)NC(=O)c1cn2cc(C)ccc2n1
",1.7617200000000002,0.6662144237709999,3.1307486732931844
"Clc1ccc2c(c1)nc(SCc1ccon1)n2Cc1ccccc1
",5.0183,0.4519069960230001,2.2558611896888263
"CC[C@@H](CC(=O)N[C@@H](C)C(N)=O)c1ccc(C)cc1
",1.86872,0.8263822768970001,2.7707100473445028
"CN1C(N)=[NH+]C[C@H]1c1ccccc1Cl
",-0.2782,0.693160456321,3.8869943074990703
"COC(=O)c1ccc(NC(=O)C[NH+]2CCc3sccc3C2)cc1
",1.1144,0.836238024483,3.647979906830255
"Cc1ccc(OCC(=O)NCCc2cccs2)cc1
",2.79422,0.8746384910539999,1.7278425099580836
"Cc1cccc(NNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c1
",1.6305,0.7708102041730001,2.202985015440856
"O=c1c2ccc3c(=O)n(-c4nccs4)c(=O)c4ccc(c(=O)n1-c1nccs1)c2c34
",1.957,0.389754352103,2.7668248027568327
"Cc1c(S(=O)(=O)N2CCC([NH+]3CCCCC3)CC2)cc(C(=O)N2CCCCC2)n1C
",1.18152,0.7788686860420001,3.571198014638643
"COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)c1
",3.71822,0.389039476463,2.544627447404711
"CC#CCN1C(=O)N[C@@](CC)(c2ccc(OC)cc2)C1=O
",1.8756,0.68316714723,2.951061810714924
"COc1cc(C#N)ccc1OC(=O)c1cccc2ncccc12
",3.33428,0.537942585221,1.971798514232576
"Oc1cccc(-c2c(-c3ccccc3)ncn2Cc2ccc3nonc3c2)c1
",4.5072,0.483010562615,2.4145851164884284
"Cc1cccc(C)c1CNc1cccc(CS(=O)(=O)NC(C)(C)C)c1
",4.13344,0.782967784648,2.301037887760353
"O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1
",3.7258,0.820507605535,2.063222081970631
"O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N[C@H](CCCO)c1ccccc1
",3.9205,0.69764069642,3.2609164988944794
"CN(CCc1ccccn1)c1ncc(-c2ccncc2)c(-c2cccs2)n1
",4.341,0.482069638186,2.544374423376484
"O=C(NCCCO)N[C@@H]1CC[NH+](CC2CCCC2)C1
",-0.4846,0.511715156087,4.324269981527967
"COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(c3nc4c(F)cccc4s3)C2)c1
",4.3077,0.645070197471,2.6544938497158395
"CCC[C@@H](C)N1C[C@H](C(=O)Nc2cnn(CC(C)C)c2)CC1=O
",2.5147,0.838025717426,3.2015032685197404
"Cc1cccn2cc(COc3ccc(C(=O)N4CCC(C)CC4)cc3)nc12
",4.09382,0.675010858909,2.2048413464534065
"[NH3+]CCC#CCN1CCN(C(=O)OCc2ccccc2)CC1
",0.5762,0.843422156391,2.7064625398790643
"O=C(NC1CCCC1)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl
",3.9523,0.775514753535,1.9393454009494349
"CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1
",0.81,0.658199510595,4.1721635318615125
"Cc1cccc(CC(=O)N2CCC3(CCC(=O)N([C@H](C)C(=O)[O-])C3)CC2)c1
",0.90712,0.799672979295,3.706913642138277
"COc1ccc([C@@H](NC(=O)COc2ccc(Cl)cc2)C2CCOCC2)cc1
",4.0115,0.749222250165,2.5005479676686218
"COc1ccc(-c2cc3ccc(O)c(CN4CC[NH+](C)CC4)c3oc2=O)c(OC)c1
",1.5131,0.626155450327,3.2836459784395484
"COc1ccc(C(=O)CNC2=[NH+]CCCCC2)cc1
",0.5206,0.792485648802,3.1189404120559865
"Cc1cccc(CNC(=O)C(=O)NC[C@H]2CCCO2)c1
",0.90642,0.815279229856,2.3890965991043185
"CCCC[C@H](CC)C(=O)Nc1ccccn1
",3.2365,0.7866595827860001,2.3969992385753827
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@H](C)C1
",3.132,0.7763784475300001,2.4854794376156786
"COc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
",2.28032,0.618546587507,1.837677323133164
"C#CCNCC(=O)NCc1cc(C)no1
",-0.17798,0.5358541938870001,2.6596990528698505
"CN(CCCNC(=O)c1nccnc1N)c1ccccc1
",1.3151,0.7906566189859999,2.143534389662939
"Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccccc3C#N)CC2=O)c1
",3.16672,0.924181802664,2.512889911491605
"CCOCCOc1cccc(-c2cc(-c3ccccc3N)n[nH]2)c1
",3.7412,0.498181379892,2.243349727066942
"CC1=NC(C(=O)NCc2ccccc2Cl)=C(C)[C@H]1S(=O)(=O)N1CCCCC1
",2.889,0.8050319251170001,3.2802998019881486
"C[C@@H]([NH2+]C1CCCCCC1)[C@@H]1CCC[NH+](C)C1
",0.5858,0.686622277239,5.548708516457924
"Cc1ccc(C)c(CC(=O)OCc2nc(C)no2)c1
",2.28076,0.7904363481610001,2.1609084500557216
"CC[NH+](CC)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2[C@@H]1c1ccccn1
",3.2012,0.439873989794,3.736065735750677
"COc1ccc(CCNc2ncnc3ccsc23)cc1OC
",3.3631,0.741332626459,2.1553272033406032
"CCOC(=O)c1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1
",1.9143,0.654048664379,3.2452630187296587
"O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(N2CCOCC2)c2nonc12
",2.4168,0.534264384797,2.6797057971559703
"COC(=O)c1cc(CN2CCN(c3nc(C)ns3)CC2)c(C)s1
",2.32524,0.788375793935,2.606817406109929
"CCc1cc2c(=O)n(Cc3ccc(F)cc3)c(=S)[nH]c2s1
",3.87039,0.720049248432,2.3920410128702407
"CN(Cc1nc2ccccc2[nH]1)C(=O)c1nonc1N
",0.8003,0.740376517353,2.437208103083744
"Cc1nn(CCCl)c(C)c1C(=O)N1CC(C)(C)C1(C)C
",2.99934,0.796194000912,3.1883237835571165
"C[C@H](CNC(=O)c1ccc(-n2cc[nH]c2=S)cc1)C[NH+]1CCCC1
",1.57949,0.702727084108,4.08098135985921
"COc1ccc2c(c1)C=C(CNc1cccc(N3CCN(C)C3=O)c1)CO2
",3.4549,0.862936765007,2.6314963760392054
"C[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1CCCCCO
",1.3849,0.6875758874860001,4.950612294061081
"CCCc1cc(C(N)=O)c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])s1
",1.8505,0.7559743720350001,3.7799419746288967
"COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC
",5.17244,0.399299682874,2.7078447402654517
"CCOc1ccc(NC(=O)C(=O)N2CC[C@H](C)[C@@H](O)C2)cc1
",1.2531,0.8336402812549999,2.849177755272745
"C[C@@H](OCc1ccccc1)C(=O)Nc1cc(C#N)ccc1OC(F)F
",3.70348,0.8065327949109999,2.5671984829201784
"Cc1[nH+]ccn1[C@@H]1CCC[C@H](O)C1
",1.08662,0.700880404395,4.649783940535427
"O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCC(O)(C(F)(F)F)CC1
",1.0774,0.7559060366670001,3.3856487653359952
"Cc1nnc(C[NH+](C)[C@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)n1C
",0.32671999999999995,0.821190360669,3.928524672500158
"CNC(=O)c1nn(CCOc2ccccc2Cl)c(=O)c2ccccc12
",2.4885,0.7602762245620001,2.040361528701018
"CC[NH2+]C1CC(c2sccc2Br)C1
",2.3399,0.8606887427399998,4.2126089807780565
"COC(=O)N1CCN(c2cccc(C)c2C)CC1
",2.19184,0.7657570929590001,1.8168489644534525
"CO[C@@H]1CCSC1=C1CCCCC1
",3.3565,0.626710899832,3.6402978816569287
"COc1cc(Cn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc(OC)c1
",3.0824,0.604670166553,2.3149677431019136
"O=C(Nc1ccc(CN2CCCC2=O)cc1)c1c(O)cccc1O
",2.4725,0.804359224232,2.070954523447032
"Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@@H]3C(=O)N3CCN(C)CC3)oc12
",2.73666,0.7961068733580001,2.9275686037477016
"C[C@H](NC(=O)c1ccccc1Cn1cncn1)C(=O)N1CCCCC1
",1.4572,0.90163460559,2.6374966147883097
"Cc1ccccc1[C@H]1C[C@@H](C)[NH+](CC(=O)N(C)CC(F)(F)F)C1
",1.77642,0.901291339274,4.452242192728184
"Cc1cccc(C(=O)CCc2cccc(Br)c2)c1
",4.57302,0.722669827582,1.6873167834579768
"C[C@H](CNC(=O)c1ccccc1-n1cnnn1)CN1CC[NH+](C)CC1
",-1.1415,0.729295373664,3.813779307096
"COc1ccc(C[C@@H](C)[NH2+][C@@H]2CCCC2(C)C)cc1
",2.7683,0.8623548978810001,3.80162873598106
"COc1ccc(C)c2sc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nc12
",4.66642,0.422689921278,2.1192738084975016
"C[C@@H]1C[C@@H]1C(=O)N1CCN([C@H](C(=O)N2CCCC2)c2ccccc2)CC1
",2.1503,0.8341384358830001,3.0558855273522743
"CCOC(=O)c1ccc(N=C2NC(=O)C(Cc3ccccc3)C(=O)N2)cc1
",1.9557,0.628655585533,2.639725961838023
"CN(C)c1ncccc1C(=O)Oc1cccc(Br)c1
",3.1293,0.634843161695,2.0896007577480304
"COC(=O)c1cncc(N(C)C[C@@H]2CCCOC2)n1
",1.126,0.770082761379,3.046669963161824
"Cc1nn(C)c(Cl)c1CSc1ccc(N)cc1
",3.25642,0.6745789871789999,2.300592277421572
"COCCC(=O)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2=O)C1
",2.2033,0.8220325909039999,3.208506132078199
"O=C([O-])c1csc(-c2ccnc(N3CCOCC3)c2)n1
",0.4052,0.8318070020899999,2.723669906797273
"CC[C@@H](NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)c1ccc(F)cc1F
",2.3563,0.760799341523,4.512392589282966
"CCn1nc(C)c(Cl)c1C[C@@H](O)C[NH+](C)C
",-0.08728,0.786279593098,4.170639458355603
"Cc1cc(C)cc([C@H](C)NC(=O)Nc2cc(C(=O)N(C)C)ccc2F)c1
",4.02704,0.836694522377,2.541427944998404
"CN(C)c1ccc2c(c1)OCCN2C(=O)c1ccnc(OC(C)(C)C)c1
",3.3641,0.8288923702869999,2.575860258694432
"Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2cccc(Cl)c2)o1
",2.02972,0.754650965925,2.620047361271311
"O=C1NC(c2ccccc2)=C(c2ccccc2)C1=O
",2.2538,0.8315325091310001,1.9918911812867552
"CCC[C@H]1C[C@]1(O)c1cc(OC)cc(OC)c1
",2.7114,0.8499619652770001,3.255151985265817
"[NH3+][C@@H]1CCCO[C@H]1c1ccc(Cl)cc1
",1.802,0.762884262177,3.5545588614578243
"Cc1ccc(N2C[C@H](C(=O)NC3CCCCCC3)CC2=O)cc1
",3.18692,0.858434382633,2.37218480193515
"O=C([O-])c1ccccc1-c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1
",3.7115,0.449805903034,2.5605587120680284
"C[C@H]1CN(C(=O)c2ccc(SCc3cccnc3)cc2)[C@H](C)CO1
",3.6233,0.7755340052590001,2.9926776182172428
"Cc1ccccc1NC(=O)Nc1ccccc1
",3.63902,0.7849617925319999,1.3013573196741497
"CC1=C(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CCCO1
",1.6847,0.8070368473399999,2.6944908509832817
"Cc1cnn(-c2ccc(C(=O)N[C@@H]3CCC[NH+](Cc4ccccc4)C3)cc2)c1
",2.15802,0.720497010669,3.781554235062496
"O=C(Cc1ccccc1Cl)NCC[NH+]1CCC(c2cccs2)CC1
",2.5227,0.810792891489,3.3755734633306784
"Cc1ccc(C(=O)N2CSC[C@H]2C(=O)Nc2ncc(C)s2)o1
",2.50674,0.930045408294,3.087890447957232
"CC(=O)N[C@@H](C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1)C(C)C
",1.2265,0.6937152078650001,2.3983803460632243
"COc1ccc(OCCNC(=O)N2CCN(c3ccccc3)CC2)cc1
",2.6058,0.807283240537,1.7830001372369395
"CCc1sc(C(=O)N/N=C(/C)c2ccc(N3CCOCC3)c(F)c2)cc1C
",3.74862,0.607775709846,2.498974342404825
"CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21
",2.5925,0.605368295853,4.416357803356985
"CCOc1cc2c(cc1C[NH+]1CCCC1)O[C@H](C)C2
",1.5874,0.898183718082,4.2230490773809395
"CCN1C[C@H](C(=O)NC[C@@H]2CCN(c3ccccc3OC)C2)CC1=O
",1.5061,0.857015654785,2.896063764380033
"CCC1([C@@H](Cc2ccc(Cl)cc2)[NH2+]C)CCCC1
",3.4147,0.8241221683759999,3.5939438362777896
"CC[NH2+][C@@H]1CCC[C@@H]1CCS(=O)(=O)c1ccccc1
",1.6024,0.869016031893,3.882550168008152
"CCOc1cc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)ccn1
",3.88012,0.728411598019,2.383833901398745
"CCCn1c(CNc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
",3.18038,0.651557215687,2.318404586082781
"C[C@H]1CCC[C@@H](n2c(N)cc3ccccc3c2=O)C1
",3.3349,0.834827338642,3.0425963218543064
"CCc1cccc(C)c1NC(=O)[C@H]1CCCN(c2nccc(C)n2)C1
",3.51094,0.905554356465,2.6395124869443207
"Cc1ccc(O[C@H](C)CNC(=O)c2ccc[n+]([O-])c2)cc1
",1.82572,0.6779299737729999,2.7304614240764313
"COc1cccc(-c2noc([C@H]3CCCC[NH2+]3)n2)c1
",1.5336,0.917201121665,3.639121794663657
"Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1nccs1
",3.29704,0.637393836082,2.6574118249690404
"CC[NH+](CCC#N)CC[C@H]1CCCC1=O
",0.56418,0.7080483100820001,4.902119691272898
"CC[NH+]1CCN(c2ccc(NCC(C)(C)CCC#N)c(C)c2)CC1
",2.4617,0.807039584091,3.6906534698912807
"CC(C)=C[C@@H]1[C@@H](C(=O)NCCCS(C)(=O)=O)C1(C)C
",1.7757,0.602400351402,3.312702862932276
"CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)[C@H]2CCCO2)C1
",3.82,0.749075231549,3.1982131332142383
"NC(=O)N/N=C1\CCCC[C@@H](O)CCC1
",1.1159,0.577129907686,3.382600799104173
"C[NH+](Cc1cc(C(N)=O)cs1)[C@@H]1CCN(c2ccccc2F)C1=O
",0.8063,0.853146390627,4.122612635438827
"COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccc(F)cc2F)c1
",1.7208,0.707341571844,2.7240019444680867
"O=C(NCCSc1nc2ncccn2n1)OCC(F)(F)F
",1.5049,0.670257718674,2.768365393574282
"NC1=[NH+]CC2(CCCCCCC2)N1c1ccccc1Cl
",2.0384,0.835716558876,3.6407804047723347
"O=C(NC[C@H]1CCC[C@@H]1O)c1cnc(Oc2ccccc2)cn1
",2.1597,0.886401916358,2.9499324632056503
"Cc1nc(C)c(C[S@](=O)Cc2csc(-c3ccoc3)n2)s1
",3.92534,0.683525922588,3.597306691351528
"N#Cc1ccc(Oc2ccc(NC(=O)NCc3ccco3)cc2)cc1
",4.2652800000000015,0.700187703987,1.94753216346853
"C[C@@](O)(CNC(=O)NCCN1CCOCC1)c1ccsc1
",0.5870000000000001,0.732061774594,3.0409520759669144
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1cnn(-c2ccccc2)c1
",-0.5845,0.850853363027,4.622882069963195
"Cc1noc(C)c1C[C@H](C)Nc1nc2ccccn2c(=O)c1[N+](=O)[O-]
",2.25064,0.558947193561,3.1796579860257665
"Cc1cc(N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n2ncnc2n1
",3.02822,0.7910599428820001,3.4093829798531825
"COc1ccc(F)cc1NC(=O)[C@@H]1CCCN(CC(F)(F)F)C1
",3.0471,0.8509682487000001,2.5234582285085767
"Cc1ccc(S(=O)(=O)/N=c2/[nH]c(C)c(NC(=O)NCC(=O)c3ccccc3)s2)cc1
",2.9870400000000004,0.50111289853,2.7525113953755547
"O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",2.1604,0.6673502728499999,2.1948896030904272
"CCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4cc(C)ccc4C)cnc23)cc1
",4.25954,0.486621670509,2.3745402420639365
"N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)c1ccc(F)cc1
",5.21718,0.251278685429,2.3777309734698044
"Cc1nc(C(=O)Nc2cccc(Br)c2)co1
",2.99782,0.910673016636,2.07593001380987
"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",4.0611,0.638249714758,4.239000035266397
"C[NH+](C)[C@H](CNc1cc(C(N)=O)ccn1)c1ccc(Cl)cc1
",1.1316,0.7568001547759999,3.5248957849787512
"NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1
",2.8875,0.7691008551199999,2.0631727400068023
"CC1(C)CCC[C@H]1NC(=O)Nc1ccc(F)c(C(N)=O)c1
",2.6248,0.79751854396,2.8027580273839163
"Cn1ncc2c1CCC[C@H]2Nc1ccccc1C(F)(F)F
",3.9284,0.8789494272570001,2.8482405635809935
"O=C(CSc1ccccc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",4.7367,0.722263075643,3.612302442520327
"COC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC(C(=O)C(F)(F)F)=C1C
",2.7985,0.7443704619979999,3.1394868460973053
"O=S(=O)(c1ccc(Cl)cc1)N1CCC(OCc2ccccc2F)CC1
",3.849,0.762542105511,1.9869387768050293
"C=CCN(Cc1cccc(C#N)c1)C(=O)CCCC
",3.26308,0.6911663482179999,2.1856094660208893
"COc1ccc(/C=C/C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1F
",2.8647,0.740546457678,2.6183157437871496
"C[C@@H](c1cccc(-c2cnc3n[n-]nc3c2)c1)[NH+]1CCCC1
",1.3887,0.801031314089,4.860640392603157
"C/C(=N/[n+]1c(-c2ccc(C)cc2)csc1Nc1ccccc1C(F)(F)F)c1ccc(C)cc1
",7.354139999999999,0.240519110315,2.8598871992442727
"C[NH2+]C1CCC(NC(=O)Nc2cc(Cl)ccc2Cl)CC1
",2.6193,0.786078670156,2.94323392725957
"C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc2c(c1)OCO2
",3.523,0.608541114286,2.7918498605724515
"COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc1OC
",3.3225,0.568631593927,2.1611953198513163
"OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
",0.9546,0.7783664916740001,3.520858878318233
"COC(=O)[C@@H]1CCN(C(=O)c2cncc(F)c2)c2ccccc21
",2.5278,0.7980498206669999,2.8040217788044353
"CC[NH+](C[C@@H]1CCCO1)[C@@H]1CCc2cc(N)ccc21
",1.3399,0.811854886395,4.500622917531066
"C[C@@H](Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NC(=O)NC1CC1
",3.9693,0.648456984392,2.728920109680457
"C[NH+](CC(=O)N1CCC[C@H]1Cc1c(C(N)=O)sc2ccccc12)Cc1ccc(F)cc1
",2.3877,0.592767759537,3.9229189723750766
"CC(C)N(C(=O)[C@@H](C)[NH+]1CCC(C(=O)N2CCCCC2)CC1)C(C)C
",1.3277,0.8202642393690001,3.905431230172925
"CCN(C(=O)[C@@H]1CCCN(C(=O)Nc2cccc(C)c2)C1)C1CCCCC1
",4.42012,0.815158774667,2.6264032585316066
"C=CCOc1ccc(CN2CCOC3(CCC3)C2)cc1
",3.0063,0.7617289804809999,2.76279101485191
"CCCC[NH+]1CCC(NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)CC1
",2.4694,0.633657628925,3.58737314850732
"C[C@H]1C[C@@H](C)C[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)C1
",-1.1179,0.769409033901,5.222545703484714
"COc1ccc2nc(NC(=O)[C@H]3COc4ccccc43)sc2c1
",3.4196,0.784656707448,2.6302058748920434
"CCCCSc1nc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
",2.5864,0.39818655411,2.2958732141986222
"COC(=O)c1ccoc1COc1cccc2c1N(C(=O)[C@@H]1C[C@H]1C)CCC2
",3.5804,0.735160681856,3.351203569587513
"CCCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
",2.28352,0.847968004064,2.1785454386139875
"CC(C)COC(=O)/N=C1\N=[NH+][C@H](c2ccccc2Br)S1
",2.8759,0.8977576484630001,4.156069965211895
"Cn1cc(NC(=O)c2csc3ccccc23)c(-c2ccccc2)n1
",4.5541,0.571247505736,2.15376906772628
"C=CCN(CC=C)C(=O)N[C@@H]1CC[C@H](SCC)C1
",3.0442,0.7116495553859999,3.7098663940652936
"Cc1nc(C(=O)N[C@@H](CO)c2ccco2)nn1-c1ccccc1C(C)C
",2.75552,0.7060073747069999,3.0445376183387625
"COc1ccc(Oc2ccc(NC(=O)c3cnn(C(C)C)c3C)cn2)cc1
",4.2206199999999985,0.678357125956,2.2344964071821534
"CC[C@H](O)c1ccn(Cc2ccn(C(C)C)n2)c1
",2.7572,0.877636678286,3.3345424969112747
"C[C@H]1COc2ccccc2N1C(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12
",3.4327,0.566231741012,2.8862117703622285
"CCOc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
",4.3339,0.741423213167,1.6486259168489266
"O=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)NCC[NH+]1CCCCC1
",0.6952,0.6670404652399999,3.410955098361484
"CC[C@H](C)C[NH2+]C[C@H]1CCN(c2ccc(F)c(F)c2)C1
",2.4006,0.8498687668970001,3.892157587640641
"CCNC(=O)[C@H]1CCCN(C(=O)[C@H]2Cc3cc(C)c(C)cc3O2)C1
",1.98164,0.926747987906,3.0482647594342343
"Cc1c([C@H](C)[NH2+]Cc2ccc(OCC(N)=O)cc2)oc2ccccc12
",2.42992,0.693364348695,3.3573458563917766
"COc1ccccc1C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
",2.8497,0.740953798406,2.5282937934614136
"CC(C)NS(=O)(=O)[C@H]1CCN(Cc2ccc(F)cc2C(F)(F)F)C1
",2.7466,0.809119487429,3.019083951832455
"CCCn1nnnc1CS(=O)(=O)[C@@H](C)C(=O)Nc1ccc(C)cc1F
",1.47262,0.7998140927940001,2.9546138093584453
"CC(C)(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c2c1
",5.7621,0.380104878897,3.1606140500882445
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@H](CNC(=O)c2ccccc2)C1
",2.08,0.923353949039,3.1758215545243877
"Cc1cc(NC(=O)CC(C)C)c(C)cc1I
",3.89264,0.809328721864,2.106353969853826
"Cc1nc(COC(=O)CCCn2ccc3cc(Cl)ccc32)oc1C
",4.42314,0.5931085663579999,2.434255202180063
"Cc1nc2ccccc2c2c(NC(=O)CCN3C(=O)CCC3=O)c3ccccc3n12
",3.4267199999999995,0.521220583378,2.4668141042945404
"CC(C)C[C@@H](C[NH3+])c1nc(Cc2ccc(Br)cc2)no1
",2.7945,0.874562875781,3.379666668508598
"O=C(Nc1cc(-n2cccc2)ccc1F)C(=O)N[C@H]1CC=CCC1
",2.7798,0.668509862591,2.9902214936384737
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@H]1CCCC[C@H]1C(C)C
",2.0694,0.8175324166169999,4.556939372823726
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc(-c3csnn3)cc2)C1
",1.3922,0.800671681336,3.9600454263618983
"Nc1ncc(CN2CC(=O)N3CCCC[C@H]3C2=O)s1
",0.4486,0.870519987786,3.1425238093156715
"COCC[C@H](C)NC(=O)[C@H](C)Sc1ccccn1
",2.1034,0.772575700718,2.906235624834524
"COc1cc(C=O)cc(Oc2ccc3c(C)cc(=O)oc3c2)c1OC
",3.72342,0.505599669672,2.2640231043085115
"CC[C@@H](NC(=O)N1CCO[C@H](CC(=O)[O-])C1)c1cccs1
",0.7496,0.8844384401350001,3.5982300252721715
"CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)c3ccn(C)n3)cc2N1
",3.2915,0.8497844664730001,4.29248942614635
"CCc1onc(C)c1NC(=O)NC[C@@](C)(O)[C@@H](C)CC
",2.46402,0.7476269720309999,3.755321712666557
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1
",2.8261,0.861962322153,2.3114325070796506
"Cc1cc(SCC(=O)[O-])c2cc(C(F)(F)F)ccc2n1
",2.40402,0.8170617502349999,2.7605696415452834
"c1ccc(OC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc1
",4.2485,0.660922736386,2.236300466945874
"CCc1nn(C)cc1CNC(=O)[C@@H](c1ccccc1)[C@@H](C)CC
",3.4286,0.833484731922,3.1009454045087512
"COc1ccc([C@H]2CO2)cc1
",1.7665,0.6034975601420001,2.1146795858766385
"COC(=O)CSP(=O)(OC)OC
",1.2935,0.513105232552,3.27864131326888
"Cc1ncccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
",2.76282,0.8501855922220001,2.1393940080033964
"CC(C)NC(=O)NC(=O)[C@@H](C)N1CCO[C@H](c2ccc(F)c(F)c2)C1
",1.9608,0.871039452708,3.1088621137522843
"CCC[NH2+]C/C(C)=C/c1c(F)cccc1F
",2.3415,0.7429519795530001,3.6186491746490312
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)c2cccc(F)c2)C1
",1.4694,0.898783004974,3.2448135560293663
"CC[C@H](NC(=O)N1CCC(C)(C)C1)c1ccccc1OC(F)F
",4.1806,0.847188121279,2.9109131735635216
"O=C(Cn1nnc2ccccc2c1=O)N1CC[C@H](Nc2ccccc2)C1
",1.5045,0.779570195933,2.5384222364963804
"C[C@H]1OCC[C@@H]1C(=O)N1CCC[C@H](C[NH+]2CCCCCC2)C1
",1.1089,0.8583327142749999,4.714796085563936
"CC[C@@H](C)Oc1ccc(C(=O)N[C@H](CO)c2cc(F)c(F)c(F)c2)cc1
",3.7446,0.71195843881,2.9445089732466823
"Cn1cc(C[NH+]2CC(=O)N(C3CCCCC3)C[C@@H](O)C2)c2ccccc21
",1.099,0.8766923440700001,4.07741768830627
"COc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc(Cl)cc21
",2.7613,0.8399703081029999,2.6687281804316547
"N#Cc1ccc(NC(=O)CC[NH+]2CCC(c3nc[nH]n3)CC2)cc1Cl
",1.12088,0.754202392152,3.9813743130997192
"CCC(=O)N1CSC[C@@H]1C(=O)Nc1cc(-c2ccccc2C)nn1C
",2.64552,0.90915836168,2.973480241161935
"CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N=C2S1
",3.61137,0.698431359992,2.9148700497263533
"CCOC(=O)/C(=N/OCc1ccccc1)C(C)=O
",1.7113,0.335630586703,2.2283788106073
"Cc1nc(CCCSc2nc3ccccc3c(=O)n2C)cs1
",3.42332,0.399844132916,2.2568772033406024
"Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(Cl)cc3)cnc12
",5.27372,0.381772953228,2.3408277959076433
"CCC1(CC)[C@@H](NC(=O)Nc2ncnn2C)[C@@H](C)[C@@H]1OC
",1.7763,0.8735928014799998,4.367738021380198
"CCCCO[C@@H]1C[C@@H](NC(=O)c2cnc([C@@H]3CCCO3)s2)C1(C)C
",3.7082,0.7388403520260001,3.846210212797061
"CC[C@@H](NC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1)c1ccncc1
",3.4993,0.857435506338,3.2269285318615113
"CC1(C)Cc2c(cnn2Cc2ccccc2)[C@H](NC(=O)C2CCN(S(C)(=O)=O)CC2)C1
",2.7327,0.7646991015539999,3.0115309124527903
"c1ccc(N(Cc2nc(-c3ccoc3)no2)CC2CC2)cc1
",3.7462,0.672897252198,2.482726434109834
"O=C1CN(C(=O)CSc2nc3ccccc3s2)C2(CCCCC2)C(=O)N1
",2.5763,0.643199886597,3.0835860988445587
"O=C(NCc1ccc(Cl)cc1)c1ccc(-n2cncn2)cc1
",2.8507,0.7997261331129999,1.8097985975713728
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1cc(F)cc(F)c1
",3.3845,0.8357342338429999,2.690914065356832
"C[C@H]1CCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)C[C@@H]1O
",2.5803,0.85467833796,3.2053028765410096
"CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1
",5.55448,0.4410501458160001,3.2493560810771074
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",1.6172,0.8575148523299999,3.2538979558343035
"C[C@H](NC(=O)Cc1cc2ccccc2[nH]c1=O)c1ccc2ccccc2c1
",4.1012,0.5564710811670001,2.4645089144141843
"Cc1cc(F)ccc1CCNCc1ccncn1
",2.25642,0.822823841907,2.1577331774712043
"COc1cc(C)c(C)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C
",3.1690400000000003,0.915781769112,2.8192738597606084
"CCc1ccccc1N[C@H]1CCCS[C@H]1C
",3.945,0.8222998843709999,3.1910658648263928
"CC[C@H]1CCCCN1C(=O)[C@H](C)Nc1cccc(OCc2ccccn2)c1
",4.2521,0.7625488592659999,2.9002139713315183
"COC(=O)N1CCN(C(=O)Nc2ccccc2OCc2ccccc2)CC1
",3.1815,0.8855225419439999,1.873282766571748
"COc1ccc2c(c1OC)C(=O)O[C@@H]2Nn1cncn1
",0.708,0.8368229029240001,3.442133036351281
"C[S@](=O)c1ccc(NC(=O)N[C@@H]2CCc3ccccc32)cc1
",3.233,0.8991996921050001,2.8759088307546414
"CO[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(Cl)c1
",3.9474,0.8414995587540001,3.0301305301971664
"C[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)[NH2+]1
",-0.214,0.723776326038,4.431217158993069
"CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4c([nH]c5ccc(C)cc54)c3=O)CC2)cc1
",2.73762,0.487446420783,2.395296691879299
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",2.122,0.633168412235,3.1541076255082743
"CCCCCCNc1cc(OC)ccc1F
",3.8265,0.689934438204,1.7035546291944854
"CC(C)C(=O)N1CCC[C@H]1C(=O)N1Cc2nn3nccnc3c2C1
",0.6135,0.8215346721469999,3.4931935672170686
"O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1ccccc1
",3.1433,0.893307600754,2.2612884023819055
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",4.763,0.533590250041,3.20188117605574
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",3.7858,0.390820359378,1.961814467739586
"O=C(Cn1cncn1)N/N=C\c1cccc(Br)c1
",1.1909,0.689421503338,2.300495011790732
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",2.7103,0.8206436801260001,2.9990808180893413
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",2.9765200000000003,0.615089752817,2.7191125674930454
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",3.00652,0.833615142042,4.1387355743464385
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",1.68572,0.505091915992,2.6397041471444265
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",3.7412,0.709704693689,2.9339719742745025
"O=C(N[C@@H](CO)c1ccco1)c1ccc2cc(Br)ccc2c1
",3.6587,0.726647571948,2.6171539006335887
"Cc1ccccc1/N=C(/NO)c1ccccc1
",3.05212,0.463959867609,2.1124254515422844
"CC/[NH+]=C(/NCC(=O)OC(C)(C)C)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",-1.6268,0.34406280877499995,5.577176297125416
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",1.3647200000000002,0.6965469518790001,2.1928951859293573
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",2.91162,0.472880775963,2.3610428246762023
"C[C@]1(O)CCC[NH+](Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1
",3.2136,0.68391119925,4.11898006541878
"CC[C@H](C)[NH+](C)CCNC(=O)c1cnc2ccc(C)cn12
",0.68572,0.8362585812630001,4.183395596463106
"CCC(=O)Nc1ccc(C)c(NC(=O)N[C@@H](C)C(=O)NCc2ccccc2)c1
",3.1699200000000003,0.583353074007,2.33597215404356
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",3.97614,0.665208548969,2.8613259963201334
"Fc1cccc(N2CCCC2)c1C[NH+]1CCC[C@H](Cn2ccnn2)C1
",1.5125,0.902177748845,4.258698129405946
"N#CCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]2c2ccccc2F)cc1
",2.72618,0.911701236183,2.9568925161951416
"CCC(=O)Oc1ccc(C(=O)Nc2cccc(OC)c2)cc1
",3.2629,0.668397370271,1.6495573522239777
"COCCN1CCC[C@@]2(CCN(C(=O)CCc3nc(Cl)n[nH]3)C2)C1=O
",0.8782,0.815586927694,3.796636142912435
"Cc1nc(-n2nnc(C(=O)Nc3nc(C)c(C(=O)N(C)C)s3)c2C)sc1C
",2.36808,0.7147627932780001,2.7264256457157874
"Cn1cc(-c2nc(C(=O)O[C@@H](c3ccccc3)c3ccccn3)cs2)cn1
",3.885,0.478340154692,2.885072265474029
"COC[C@H](O)C[NH+](C)C/C=C/c1ccc(C#N)cc1
",0.09348,0.7510996302949999,4.183931493600799
"O=C(NCCOc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2
",3.3101,0.828146477842,2.0457730237702383
"Cc1ccc([C@@](O)(CC(=O)N(C)C[C@H]2CC[NH+](C)C2)C(F)(F)F)o1
",0.72102,0.837900848348,4.817710580444121
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1
",3.5303,0.412743439585,2.5244745103453017
"CC(C)[C@]1([C@H]2CCOC3(CCCCC3)C2)CCC[NH2+]1
",2.8679,0.810691458528,5.100564660838933
"CS[C@H]1CC[C@@H](NC(=O)c2cnn(-c3ccc(C)cc3)c2C(C)C)C1
",4.31802,0.830843504343,3.2038008855687017
"CC(C)CS(=O)(=O)CC(=O)Nc1c(F)cccc1N1CCCC1
",2.4352,0.862018559578,2.3448738389079
"CCc1ccc(-n2c([O-])c3[nH]cc(-c4ccccc4)c3nc2=S)cc1
",4.38609,0.536165755123,2.754533928484335
"COC[C@H](NC(=O)NCc1cccc(N(C)C)[nH+]1)c1ccc(F)c(F)c1
",2.0318,0.792790805018,3.767738329613788
"CC(C)c1noc([C@H](C)Nc2cccc(NS(C)(=O)=O)c2)n1
",2.7376,0.8433830762100001,2.8375410434907318
"COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(OC)c2c(c1)OCO2
",4.0992,0.515454303193,3.111663661820504
"CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)NCC(N)=O)CC1=O
",1.1545,0.834609640256,2.8935648069812783
"COc1ccccc1-n1cnnc1CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",2.7152,0.538666545069,2.4082196799337585
"C[C@H](C[C@@H](O)c1ccco1)NC(=O)c1cc(F)c(F)cc1F
",2.9389,0.8267978764139999,3.1255474021832126
"COCc1cccc(C(=O)N[C@](C)(C(N)=O)c2cccc(Cl)c2)c1
",2.6169,0.840617471009,2.65945265812616
"CCS(=O)(=O)CC(=O)Nc1ccccc1C#N
",0.93148,0.875961008009,2.1205639062552724
"Cc1c(NC(=O)[C@H](C)Oc2ccccc2)cccc1[N+](=O)[O-]
",3.30922,0.666205794515,2.2158781305020803
"Cc1nn(C[C@@H](C)C(=O)Nc2ccccc2F)c(C)c1Br
",3.67634,0.8859612704250001,2.5619466913515283
"C[C@H](NC(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F)[C@@H](C)CO
",2.3346,0.5239502276210001,3.1629681937584357
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCC(C(=O)N2CCCCCC2)CC1
",3.6369,0.7942723750499999,3.9491360220909146
"C[C@H](CS(C)(=O)=O)N(C)Cc1ncn(-c2ccccc2)n1
",1.1322,0.810358872511,3.0906573014311034
"CCC(CC)(CC)[NH2+]C[C@H]1C[C@H]2CC[C@@H]1C2
",2.9548,0.7074931946870001,5.482940969875814
"CCc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)sc1C
",1.87802,0.861728414485,3.0322054081090335
"O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ccc(Cl)cn2)CC1
",2.2369,0.739167581856,2.601316277890076
"CC(C)CNC(=O)N(C)CCOc1ccc(Cl)cc1
",3.0162,0.863013915854,1.906906635832209
"Cc1ccccc1-n1c(-c2cccs2)nc2ccccc2c1=O
",4.422619999999998,0.524595013811,1.9630318510450169
"CCC[C@@H]1NC(=O)N(CC(=O)N(C)[C@@H](C)c2ccccc2)C1=O
",1.9265,0.819863005655,2.9715714003878717
"Cc1ccccc1Nc1nc(N)nc(CSCc2ccc(C#N)cc2)n1
",3.8109,0.666288925041,2.3470879510021216
"CCNC(=O)c1ccccc1C(=O)c1cc(C)ccc1C
",3.2841400000000003,0.859286803775,1.7849353976204991
"COc1cccc2ccc(N3CCC[C@H](c4nc5ccccc5[nH]4)C3)nc12
",4.5037,0.560065281316,2.700382494295841
"CCOc1cn(-c2ccccc2)nc1C(=O)N(C[C@@H]1CCCCO1)C(C)C
",3.6907,0.724283270071,2.8484362255645728
"CS[C@@H]1CC[C@@H](NC(=O)c2cccc(C)c2C)C1
",3.31734,0.890009407283,2.956851624834524
"CCN(CC)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
",3.2162,0.606283608342,3.526068923907681
"CC1CCN(c2ccc(NC(=O)CCc3ccccc3O)cc2)CC1
",4.1998,0.824981432308,1.9047262361766428
"CC(C)[NH+]1CCC[C@@H](CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1
",1.2136,0.59581257875,4.034513083757553
"Cc1ccc(NC(=O)C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)cc1
",-1.02328,0.7765529232449999,4.504445573593792
"Nc1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccccc1Cl
",3.2519,0.311146292279,2.8122868719120304
"COc1ccc2c(ccn2CC(=O)N2CC[C@@H](C)[C@H](O)C2)c1
",1.8792,0.947586674021,2.996692489031848
"CC1(C)CCC[C@H](C[NH+]2CCC[C@H](C(F)(F)F)C2)[C@H]1O
",2.0308,0.803994006168,5.170958878318234
"O=C(c1ccccc1C(F)(F)F)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1
",3.855,0.749491581855,3.0405294767087776
"C[C@@H](CSc1ccccc1)C(=O)N(C)Cc1nccs1
",3.5299,0.7477041772190001,2.8458617812905533
"COC(=O)[C@H](C)NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
",3.05972,0.709997811436,2.6506801096804558
"Cc1ccc2c(c1)S[C@@H](C(=O)N1CCC(N3CCNC3=O)CC1)C2
",2.02802,0.896573902544,3.1235338682204152
"CSc1sc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)nc1C
",3.31552,0.8546721907529999,3.4811532252073634
"COc1ccc(Oc2cccc([C@@H]([NH3+])CO)c2)cc1
",1.7628,0.8669190057359999,2.835700732392594
"Cn1cnc(CNC(=O)Nc2ccc(Oc3ccc(C#N)cc3)c(Cl)c2)n1
",3.4541800000000005,0.6876902273100001,2.456476611188672
"CC(=O)NCC(=O)Nc1ccc(OCc2ccccc2)cc1
",2.3402,0.8608589486399999,1.5618244560878551
"Cc1nn([C@@H](C)CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)c(C)c1C
",1.31996,0.7648771341830001,3.4021175254271263
"CC[C@H](O)CCNC(=O)c1ccc(-n2ccnn2)cc1
",1.1581,0.8384537904289999,2.7307832387804325
"CC(=O)c1ccc(NC(=O)[C@H]2CNC(=O)C2)cc1C
",1.27222,0.8129224715629999,2.676466807343285
"C[NH+]1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1
",1.7805,0.8403278979500001,3.3281267391771983
"Cc1ccc(NC(=O)[C@H](C)[NH+](C)Cc2ccc(C#N)cc2)c(F)c1
",2.0477,0.8874885344660001,3.648893002832629
"N=C(NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(F)c(Cl)c1
",3.36127,0.638797055526,2.4435562911216984
"Cc1cc(C(=O)NNC(=O)N[C@H](C)C[NH+]2CCCCC2)c(C)o1
",0.29774,0.615052203941,4.127680103508577
"CN(Cc1nccs1)S(=O)(=O)c1ncn(C)c1Cl
",1.3507,0.864217157453,2.8574439974204857
"Cc1ccoc1C(=O)Nc1cc(F)ccc1Sc1nccn1C
",3.86412,0.7631493401549999,2.4897471102519404
"COC(=O)N1CCC[C@H]1C(=O)Nc1cccc([C@H](C)SC)c1
",3.2799,0.908413472896,2.96534471618069
"C[C@@H]1Sc2ccc(C(=O)N(C)C[C@H](O)C3CC3)cc2NC1=O
",1.9622,0.8945630747679999,3.395067402183212
"CC(C)CC[C@H](C)[NH2+]Cc1nc2c(s1)CCC2
",2.5199,0.827998478344,4.0618773450676064
"C[C@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)c1c[nH]c2ccccc12
",4.3397,0.476189448269,2.9039948691783053
"O=C(NCc1ccnc(OC2CCC2)c1)NC[C@@H]1C[NH+]2CCN1CC2
",-0.6052,0.669962737646,4.750967509099834
"C[C@@H](NC(=O)c1ccc(Br)cc1-n1cncn1)[C@@H]1CCOC1
",2.1846,0.904776278658,3.2905286109744214
"O=C(NCc1ccccc1)c1cccc2c1N[C@H](c1c[nH]c3ccccc13)[C@@H]1CC=C[C@@H]21
",5.9244,0.35508897073,3.359337600833843
"CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(O)c1)CC(=O)N2
",1.6715,0.584004478487,3.253984500999508
"CC(=O)NCc1ccc(C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1
",3.2056,0.799681455677,2.612611944998404
"CN(Cc1ccccc1F)C(=O)c1cc(=O)[nH]c2ccccc12
",2.9394,0.801105968451,1.988818826228272
"Cc1nn(-c2ccccc2)c2nc(-c3cccs3)n3c4ccccc4nc3c2c1=O
",4.618519999999998,0.400105429746,2.556348333437491
"COC(=O)[C@H]1CN(C(=O)c2sccc2Br)C[C@H]1C
",2.3917,0.781869945376,3.2560731130605842
"CC1(C)CCC[C@](O)([C@@]2(C#N)CCc3ccccc32)C1
",3.72548,0.819985128116,3.8046177524758047
"CN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
",0.7541,0.888289301292,2.3966167305112585
"CN(C)c1ccccc1CC(O)(c1ccccc1)c1ccccc1
",4.2312,0.7304701381730001,2.096236148471625
"CCNC(=O)CN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
",2.1833,0.5942138936770001,2.2324871817713525
"COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1Cl
",4.2675,0.728090263378,2.7645483895946037
"Cc1cc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccccc3)c(=O)c2[nH]1
",4.06144,0.374045448407,2.2173993052098258
"COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OCC(C)C)cc1
",2.8907,0.8982806791150001,2.327935391970115
"C=CCN(C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccccc1
",3.01522,0.8156154862970001,2.5195381926983824
"Cc1nc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)sc1CC(N)=O
",3.73832,0.574584287377,3.012535779865063
"COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc12
",4.3549,0.470962516578,2.3061338565748635
"Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2)c(Cl)c1
",4.86254,0.804832668627,1.6543181742937492
"CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1
",4.408919999999998,0.51831719402,2.1049668677677484
"COc1ccc(-c2csc(NC(=O)CN3CCCCCC3=O)n2)cc1OC
",3.1684,0.809111734568,2.1298907970028584
"Cc1cc(Br)c(O)c(C(=O)NC[C@@H]2CCC[C@@H]2O)c1
",2.35392,0.798478227503,3.012176006272453
"Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1
",5.27392,0.456867348642,2.1263435539998556
"CC[C@H](C)NC(=O)C(=O)Nc1ccc(C(=O)N(CC)CC)c(Cl)c1
",2.6752,0.768505592781,2.547609432601684
"Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)n2)cc1
",5.25764,0.397903788464,2.8646289690521307
"C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)CNC(=O)[C@@H](C)S(C)(=O)=O)C1
",-0.1249,0.7652435740350001,4.8430189930401175
"CCNC(=O)c1cc(S(=O)(=O)NCc2cccs2)cs1
",2.0378,0.8549127809299999,2.3662745866002286
"CCCCOC(=O)N[C@H]1C=CS(=O)(=O)C1
",0.8234,0.7413585070190001,3.1406129251829373
"O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1
",4.6566,0.6300839374639999,2.44776992773584
"COc1ccc(-c2cnc(Cn3cc(Br)cn3)o2)cc1
",3.3575,0.7203491482369999,2.2389542569298992
"C[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[C@@H](C)[C@H](O)C1
",1.0342,0.885504071601,2.9285150142602774
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNc1cccc(Cl)c1
",2.6495,0.7467848655310001,1.9729612337756863
"Cc1nc(S(=O)(=O)N2CCN(C3C[C@@H](C)O[C@H](C)C3)CC2)cn1C
",0.99082,0.8194223689550001,3.4731748210144437
"Cc1ccccc1[C@@H](C(=O)NCCC(=O)N1CCCC1)N(C)C
",1.72642,0.875861616523,2.5285272188931938
"O=S(=O)(N[C@@H](CC(F)(F)F)c1ccc(F)cc1)c1cccc(F)c1
",3.9368,0.7886697722050001,2.6412658157377784
"COc1ccc(C(=O)N2C[C@@H](C)Sc3ccccc32)cc1[N+](=O)[O-]
",3.7444,0.608145868966,2.7179344971826254
"CCN(c1ccccc1)c1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
",4.8346,0.357768030369,2.414281405037709
"Cc1ccc(CCNC(=O)c2csc3c2CC[C@H](C)C3)cc1
",4.15382,0.8674009984569999,2.545808845688533
"COCc1cc(NC(=O)N2CCOC3(CCCCCC3)C2)ncn1
",2.5801,0.916986872611,3.169501149634653
"O=C(NCc1cc(=O)n2nc(-c3ccccc3)sc2n1)c1ccccc1C(F)(F)F
",3.7668,0.5191332688710001,2.3506123132811747
"O=C1CC[C@@]2(CCCN(C(=O)NC3CCCC3)C2)CN1Cc1ccccn1
",2.9384,0.8815498638200001,3.4217679361986466
"C[C@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCC[C@@H]1CNC(=O)OC(C)(C)C
",1.3479,0.809758613795,4.680089341727873
"CC(C)c1nc2ccc(NC(=O)c3ccnn3C(F)F)cc2s1
",4.2636,0.742628564145,2.556677753743065
"COc1cccc(C[NH+]2C[C@@H](CO)CC[C@@H]2C)c1OC(F)F
",1.4723,0.8434911616490001,4.420202386793443
"CC[NH2+][C@H](C)c1cc(F)ccc1O[C@@H](C)c1ccccc1
",3.61,0.8411316609810001,3.5207291126254963
"NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)c1
",3.4554,0.65459839311,2.805089501847593
"CCc1nc(S(=O)(=O)N[C@H]2CC[C@@H](C)[NH2+][C@@H]2C)c[nH]1
",-0.2468,0.7372634808499999,5.067219878262644
"Cn1c(C[C@@H](O)c2ccccc2Cl)nc2ccccc21
",3.5028,0.7820249372660001,2.460056922990958
"COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1
",5.0551,0.526818991995,1.8987726138289176
"Cc1nn(C)cc1C[NH2+]Cc1cc(-c2ccc(F)cc2)n[nH]1
",1.52132,0.75735251758,3.2657475330109325
"[NH3+][C@]1(CO)CCC[C@@H](Oc2ccccc2CO)C1
",0.4733,0.743853399975,3.840243950626381
"C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccccc2)cn1
",2.7882,0.871870535556,2.9807933534878237
"Cc1cc(F)cc(NC(=O)[C@@H]2CCCC[C@@H]2C[NH3+])c1
",2.12092,0.8671526855480001,3.4325085618156024
"CO[C@@H](CNCc1ccc(NC(C)=O)cc1)c1ccccc1
",3.1223,0.814672184711,2.3014923621720498
"O=C(Cc1c[nH]c2ccccc12)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F
",3.3231,0.742809450283,3.07642523924182
"CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CNC(=O)c2ccccc2)C1
",1.5419999999999998,0.872848823656,2.3929797251562017
"NS(=O)(=O)c1ccc(N2CCN(C(=O)C[C@H]3C=CCC3)CC2)cc1
",1.3389,0.8407629170730001,2.7297227527374304
"COc1cc(C)c(C(=O)N[C@H](C)C(N)=O)cc1OC
",0.61582,0.832000420817,2.3290689375207982
"CN(C[C@H]1CCC[NH+]1C1CCCC1)C(=O)OC(C)(C)C
",1.8432,0.863119426557,4.6006227075207615
"O=C(COC(=O)c1cc(Cl)c[nH]1)c1ccc(N2CCCC2=O)cc1
",2.8346,0.661935051166,2.290446604894996
"Cc1ccc([C@H](C)NC(=O)[C@H]2CC[NH2+][C@@H]2C)s1
",1.20552,0.8455186672059999,4.453622641846213
"CC(C)c1nsc(N2C[C@@H](C)CC[C@H]2C)n1
",3.2863,0.779259180643,3.51127021265248
"CC(C)(C(=O)N[C@H]1CCCc2ccc(F)cc21)c1cccc(C#N)c1
",4.16878,0.878864859733,2.857168592810288
"Cc1ccc(N2C[C@H](C(=O)N3CCC4(CC3)OCCCO4)CC2=O)cc1
",2.10352,0.815668096576,3.3050811697639157
"O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccc2c(c1)COC2
",2.6751,0.651633868039,2.390291305346423
"Cc1ccc(Cl)cc1N1CC[C@@H](CNc2cc(-n3ccnc3)ncn2)C1
",3.56252,0.7277239071930001,2.9862779045125727
"CC(C)Oc1ncccc1C[NH2+][C@@H](C)c1ccc([S@](C)=O)cc1
",2.4308,0.846427504235,4.026171366047212
"O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(-c2ccc(F)cc2)o1
",1.4696,0.669337445013,2.4854048079388664
"CCO[C@@H]1C[C@H](NC(=O)C2CC2)C12CCC2
",1.8603,0.7948469869339999,3.808925381473936
"Fc1ccccc1-c1noc2c1C[NH+](Cc1c[nH]nc1-c1ccccc1)CC2
",3.012,0.5703883228459999,4.0167551012168685
"CCCc1ccc(O[C@H]2CC[C@](NC)(C(=O)OC)C2)cc1
",2.7016,0.8150387338480001,3.1553032977623925
"SCC1(CN2CCO[C@H]3CCCC[C@@H]32)CC1
",2.3398,0.7623748225370001,3.7240163664986334
"C[C@H]1CN(CCCOc2ccc(C[NH3+])cc2)CCO1
",0.9181,0.789788376075,3.0278566298284924
"CCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1
",3.50294,0.898735194261,1.7095693498751403
"C=CCSc1ccccc1NC(=O)CSc1nncs1
",3.547,0.60885876341,2.4891900659484665
"COc1ccccc1C[C@@H](C)NCc1cc(C(N)=O)cs1
",2.5764,0.8241501674510001,2.683593366710067
"Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nc2c(s1)CCCCC2
",1.66832,0.736428687886,2.535513346976444
"CC(C)[NH2+]Cc1cc([C@@H]2CCc3cccnc32)ccc1F
",2.7706,0.914143100721,3.705855922120759
"CN(CC(=O)OCC(=O)c1ccc(Cl)s1)c1ncccn1
",2.0538,0.600388471123,2.494664480927605
"O=C(NCC1(O)CCSCC1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
",1.7684,0.624004868227,2.753888939318569
"N#Cc1cccc([C@@H]2C[C@@H]2C(=O)OCCN2CCCCCC2=O)c1
",2.60758,0.777689121197,3.1079839727322938
"CSc1ccc(NC(=O)[C@H](C)[NH+](C)CC[NH+]2CCCC2)cc1
",-0.0711,0.633277149046,4.983488270669565
"Cc1cccc([C@@H](C)NC[C@@H](O)c2c(F)cccc2F)c1C
",3.96584,0.845731381197,2.964945863721674
"CC[NH+]1CCCC[C@H]1CNC(=O)N1CCO[C@H](C)C1
",-0.126,0.774090927429,4.672411495619643
"Cn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(F)cc1
",2.7393,0.619236784125,2.0247798523549707
"Cn1cc(N2CCC[NH+]3CCC[C@@H]3C2)cn1
",-0.3225,0.72790848963,4.950890179919256
"c1ccc(-c2cc(N3CCC[NH2+]CC3)nc(-c3cccnc3)n2)cc1
",1.9791,0.8009471353919999,2.9706506207920285
"CCC[C@H]1[C@H](C)CCC[NH+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
",1.6772,0.621947771887,4.449712947779584
"O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
",3.4093,0.5554060264440001,2.5238136340825097
"CN1C(=O)C2=N/C(=N\CCO)N[C@H]2N(C)C1=O
",-1.7712,0.6321667781220001,4.292275338378643
"C[C@@H](c1cccc(S(N)(=O)=O)c1)[NH+](C)CC(C)(C)S(C)(=O)=O
",-0.2671,0.763947518325,4.167084105479916
"O=C([O-])CNC(=O)c1ccc(N2CCCC2)cc1
",-0.2335,0.8239228930670001,2.1856887291593345
"Cc1oc(C(=O)N(Cc2ccccc2)CC(C)(C)C)cc1S(N)(=O)=O
",2.92392,0.8747517199600001,2.413886138587665
"Cc1cc(NCCS(=O)(=O)N2CCc3ccccc32)nc(C)n1
",1.89784,0.910474723082,2.4116420214945453
"O[C@H](CSc1ccccc1F)Cc1cc(F)cc(Br)c1
",4.423,0.7635699395379999,2.688308426750357
"CCC[C@H](COC)n1nnnc1N
",0.2429,0.727830252049,3.3903658978512614
"COc1ccccc1Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1
",3.799,0.595342794025,3.884412083844113
"CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
",4.1698,0.737436337181,1.8772341264175267
"CS[C@H]1CC[C@@H](NC(=O)CCCc2ccc(C)cc2)C1
",3.71802,0.840830174715,2.8917314598210915
"CC(C)Cc1noc(CN2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)n1
",3.0978,0.818650523054,3.3612446152718354
"COc1ccc(-c2cc(CN(C[C@H]3CCCO3)C(=O)c3cccs3)no2)cc1
",4.2331,0.571890474854,2.8330355686777065
"COc1ccc(CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)cc1
",5.12312,0.442810479477,2.3206912951475966
"Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NC[C@@H](O)c1ccccc1)O2
",1.93442,0.780567517934,2.9657723234266204
"Cn1c(C(=O)N2CCCO[C@H](Cn3cccn3)C2)cc(=O)n(C)c1=O
",-0.7882,0.7591488988940001,3.1365167246784194
"COc1ccccc1[C@H](NC(=O)Nc1cccc(C)c1C)c1ccccn1
",4.61814,0.6661495584179999,2.531519342447691
"C[C@]1(c2nc(CC[NH3+])cs2)CCCO1
",0.9531,0.824401298328,4.426802502765343
"O=C(Nc1ccc(-c2nccs2)cc1)OCC(F)(F)F
",3.9209,0.903341337175,2.1942188173694603
"CCOc1ccccc1/C=C1\Oc2c(ccc3c2CN(CCOC)CO3)C1=O
",3.4998,0.698078731844,2.663122074577192
"C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H](C)C1N(C)C(=O)C[C@@H]1NC(=O)NC1=O
",-0.2176,0.645206376129,4.596272411369046
"COc1ccc(F)c(NC(=O)[C@](C)(N)C(F)(F)F)c1
",2.0525,0.836646760593,2.8437033488237815
"CC[C@](C)(C#N)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
",1.90658,0.8473896042569999,3.3402085983353462
"CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)s1
",3.4318,0.618304561582,2.1487252961419525
"C#CCOc1ccc(CCN[C@@H](C)c2ccnc(Cl)c2)cc1
",3.6403,0.6092274801690001,2.752622032501719
"Cc1nc(CCC[NH+]2CCC[C@@H]2c2nc3ccccc3s2)cs1
",3.41382,0.753075237475,4.2652515555268495
"Cc1ccccc1-c1cnc(NC(=O)NNc2ccc(Cl)nn2)s1
",3.71052,0.599409025654,2.5782669177023934
"COC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)cc1
",2.91926,0.505288656443,2.0102467900040044
"COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccncc3)nc21
",1.2783,0.569013634146,2.4405085792206394
"COc1cccc2sc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)nc12
",4.3992,0.5341139598820001,2.202325493380611
"Cn1nccc1NC(=O)c1ccccc1
",1.6724,0.809548871187,1.7639313298951524
"Cc1cc(C)c(NNC(=O)c2coc(-c3ccccc3)n2)c(C)c1
",4.02376,0.6866437058589999,2.237800677293185
"CC(C)N(C[C@@H]1CCCCO1)C(=O)c1ccc(NC(=O)[C@H]2C[C@H]2C)cc1
",3.7008,0.81997682113,3.0960933236100696
"CCCc1cc2ccc(=O)oc2cc1OC
",2.7541,0.739433960882,2.0493207830406397
"C[C@@]([NH2+]C[C@@H]1CCCc2ccccc21)(C(=O)[O-])C(F)(F)F
",0.7408,0.906781085638,4.237919203890163
"CC(C)CCC[C@@H](C)NC(=O)N1CC[C@H]([N+]2=CCCC2)C1
",2.8622,0.745609440555,4.035104340787163
"OCCN1CC[NH+](CCSc2cc(Cl)ccc2Cl)CC1
",1.2783,0.775699179622,3.6894712609784825
"CCNC(=O)[C@@H](C)NCc1ccc(OC)c2ccccc12
",2.4626,0.856904335183,2.3845305244675643
"CCC[C@@]1(C)CCCN(C(=O)C(=O)Nc2c(C)ccn(C)c2=O)C1
",2.06102,0.8646626887459999,3.381498241773281
"Cc1nc2ncnn2c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",2.13184,0.542977308315,2.9889218385944307
"Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+]C[C@@H]1CN(C)CCO1
",1.70402,0.927344206948,4.435200175550083
"O=C(Nc1ccc2[nH]c(C(F)F)nc2c1)N1CCC(n2cc[nH+]c2)CC1
",2.9851,0.744497521558,3.4142701048482764
"Cc1cc(C(=O)N[C@@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)c2ccccc2n1
",2.22232,0.898831370869,4.153018257136239
"O=C(CCCCO)N(Cc1ccccc1)C1CC1
",2.3402,0.7521212500069999,1.8279828468063943
"CNC(=O)NC(=O)CC[NH+](C)CCC(C)C
",-0.6071,0.593924046078,4.133116381432525
"Cc1nc(Br)ccc1NC(=O)N1CC[C@H](C)[C@H](O)C1
",2.38712,0.7785575398479999,3.2910721601186066
"CNC(=O)C1CCN(C(=O)[C@H](NC(=O)c2ccco2)C(C)C)CC1
",1.0186,0.851934405741,2.6180253853988877
"COC(=O)[C@@]1(C)CCN(Cc2cc(C)c(Br)s2)C1
",3.20402,0.784385083518,3.282658528308448
"C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C=O)[C@H](OC)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12
",1.8949,0.32086842997,5.166605059433058
"C[C@H](C(=O)NCCCc1nc2ccccc2n1C)c1ccc2ccccc2c1
",4.579,0.48218655666,2.56385420532561
"CCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
",3.9347,0.651742492561,2.9803402013808387
"Cc1ccoc1[C@@H](C)[NH2+][C@@H]1CCC[C@H](C(N)=O)C1
",1.25652,0.855034510501,4.598236644753708
"COc1ccccc1CC[NH+]1CCC(CN(C)C(=O)c2csc(C)n2)CC1
",2.06972,0.7933909772669999,3.4287229648350253
"O=C(Cn1cnnn1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",0.8574,0.8636072329250001,2.155107228154499
"Nc1ncc(CSc2nc3ccccc3o2)s1
",3.1588,0.724971954049,2.5319511972251707
"CCS[C@@H]1CCCC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1
",0.3427,0.569143355089,4.911865727313317
"COC(=O)Cn1/c(=N\C(=O)COc2ccc(OC)cc2)sc2cc(C)ccc21
",2.69912,0.592022943152,2.2775331532313103
"O=C([C@H]1SCCc2ccccc21)N1CCSc2ncccc21
",3.5509,0.782323589114,3.3636986174552286
"C=CCOc1ccccc1C(=O)NNC(=O)c1cccc(Cl)c1
",2.9796,0.647446343953,1.9128268735655496
"CC1=C(C(=O)N2CC[NH+](C)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
",-0.1679,0.579756209338,4.206244013829344
"OC[C@@H](O)Cn1cnc2c(NO)ncnc21
",-1.0194,0.516982069603,3.2691284693446137
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
",2.91896,0.8370259275509999,1.7626062305634456
"COc1ccc(OC)c(CN2CCCn3cccc3[C@H]2c2ccccc2C)c1
",4.8090199999999985,0.6112622819870001,2.7193807010521076
"Cn1c(=O)c2c(SCc3cccc(Cl)c3)nc(-c3cccs3)nc2n(C)c1=O
",3.7014,0.3543082342,2.488304915646109
"CCOC(=O)c1cccc(NCc2ccccn2)n1
",2.2654,0.834041754878,2.0204117407273148
"C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCC(C(N)=O)CC1
",-0.0503,0.568293156607,5.185375961838021
"CCCNC(=O)N1CCC[C@@H](C(=O)OCC)C1
",1.3811,0.765728163052,2.392843302514416
"CCOc1ccc(CN2CCN(C(=O)c3ccncc3Cl)CC2)cc1
",3.0917,0.812400265237,1.927976236176644
"O=C(NCCOC(=O)[C@H]1C[C@@H]1c1ccccc1Cl)c1ccncc1
",2.8117,0.641787301492,2.8575732703911547
"CC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl
",2.834,0.658341785845,2.1939801652439748
"C[C@@H](CN1CCOCC1)N1CCN([C@H](C)C(F)(F)F)CC1
",1.2755,0.787454292333,3.3270754373119145
"O=C(NCCNC(=O)c1coc(-c2ccccc2)n1)c1cccnc1
",1.8964,0.674272537047,2.0743363784316475
"C[C@@H]1[C@@H]([NH2+]Cc2ccc(C(N)=O)o2)CC(=O)N1Cc1ccccc1
",0.6315,0.8293349637749999,3.932841645366565
"O=C([O-])c1ccc(C(F)(F)F)nc1NC[C@@H]1CCOC1
",0.9123,0.90496928471,3.4093646005765295
"O=C1N=C2S[C@@H](c3ccc(F)cc3)[C@@H]3C(=O)Oc4ccccc4[C@H]3[C@@H]2S1
",4.5665,0.508362510881,4.213471033928917
"Cc1cc(C)c(NNC(=O)c2ccc(F)cc2Cl)c(C)c1
",4.16126,0.803576507436,2.054963458488849
"N#C[C@@H](C(=O)NCc1ccccc1)C(=O)C1CCCC1
",2.20188,0.8361835588400001,2.600111983719703
"CCc1onc(C)c1NC(=O)[C@H](C)c1ccsc1
",3.34912,0.90381469353,3.2446837276805045
"Cc1c(COc2ccccc2)cccc1NC(=O)[C@@H]1CCC(=O)N1
",2.7911200000000003,0.883088969902,2.4930281826016856
"COc1cccc(C[NH3+])c1OCc1nccs1
",1.4726,0.883805167517,2.8557689366286247
"CCOc1ccccc1C(=O)N1C[C@H](C)c2ccccc21
",3.8492,0.827887212,2.4300828451976813
"CO[C@H]1CCC[C@H]1[NH+]1CCC(=O)[C@@H](C)[C@@H]1C
",0.4362,0.755966944168,5.353819437417993
"Cc1ccc([C@@H](C)[NH2+][C@@H](CO)c2ccc(Cl)cc2)cc1
",3.00642,0.863391262855,3.5696139063219587
"Cc1ccc(-n2cc(C(=O)NCc3ccc(F)c(Cl)c3)nn2)cc1
",3.29822,0.775961660486,2.0537262429040464
"CC(C)N(C)C(=O)C1CCN(C(=O)CSC[C@H]2CCC[C@H](C)C2)CC1
",3.6513,0.699364839198,3.2646472209724298
"COc1ccc(/N=C/Cc2nnnn2-c2ccc(Cl)cc2)cc1
",3.2693,0.66334137351,2.383289485947428
"C(=C/c1ccccc1)\C[NH+]1CCN(CCn2cc[nH+]c2)CC1
",0.2161,0.831231987518,4.41803944110284
"Cc1cccc(CNc2ccc3c(c2)OCO3)c1
",3.33582,0.877296341359,1.7638964129295047
"CC(C)c1csc(NC(=O)Cn2nnc(-c3ccccc3)n2)n1
",2.5587,0.776116726487,2.2526992135332744
"C=CCC[C@H](O)CN1CCCc2c1cccc2[N+](=O)[O-]
",2.6745,0.490613153085,3.1137290311459616
"CCC(C)(C)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
",3.732,0.660005342172,2.2365702541424892
"COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
",3.1994,0.6956989352449999,2.0723449956639506
"CCCn1c(CCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)nc2cc(S(=O)(=O)N3CCCC3)ccc21
",4.3446,0.5588473132840001,3.20767755500189
"CCN1C(=O)NC(=N)[C@]12CCS(=O)(=O)C2
",-0.43393,0.6653898014999999,4.664581568334941
"[NH3+][C@@H]1C=C([C@@H]2CCOC3(CCC3)C2)CCC1
",2.0565,0.680467989259,4.944018434073512
"Cn1nnnc1SCC(=O)Nc1ccc2c(c1)CCC2
",1.4296,0.870861277728,2.1217919227123936
"C[C@@H]1CC([NH+]2CCN(c3cccs3)CC2)C[C@@H](C)O1
",1.409,0.891796813215,4.836620471038455
"Cc1ccc(S(N)(=O)=O)cc1NC(=O)CN1CCc2cc(F)ccc2C1
",1.77832,0.855629354852,2.110596797155969
"COc1cccc(CN(C)C(=O)N[C@H](C)c2ccc(OC(C)C)cc2)c1
",4.385,0.766626445948,2.406109483459941
"CC(C)(C)[C@H]1CCC[NH+]([C@H](C[NH3+])CC(=O)NC2CC2)CC1
",-0.0033,0.675924789439,5.083965551744571
"COc1c(F)ccc(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)c1F
",2.6927,0.8677571389509999,3.2141427191625267
"C[C@H](NC(=O)CCOc1ccccc1F)c1ccc2ccccc2c1
",4.6252,0.6807912232879999,2.2765158455575385
"Cc1cc(C)n(-c2ccc(NC(=O)NC3CC3)cn2)n1
",2.16804,0.901221345081,2.1372765096771515
"O=C(Nc1cccc(-c2nc[nH]n2)c1)C1[C@H]2CCCC[C@@H]12
",2.8464,0.902475351556,3.649107826787016
"Cc1cc([N+](=O)[O-])ccc1N1CCC(CC(=O)[O-])CC1
",1.25962,0.617646449468,2.561545725461368
"CCc1ccc(N(CC(N)=O)S(=O)(=O)c2ccccc2)cc1
",1.9296,0.888583579543,1.8753142777416123
"COc1cccc(NC(=O)CSC(=O)c2ccc(Cl)cc2Cl)c1
",4.5141,0.804500452121,2.0333558787430643
"CCS[C@@H](C(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1)C(C)C
",3.44722,0.78845697958,2.7327101599388115
"CCCc1ccc(OC(=O)[C@H]2CCCN2C(=O)OC)cc1
",2.7753,0.628358421589,2.4544934970881656
"CO[C@](C)(C(=O)Nc1cccc(Oc2cnccn2)c1)c1ccccc1
",3.7692,0.711537489009,2.8172304065368654
"CCOc1ccc(/C=C2/C(=O)N(CCOC)C(=O)C(C#N)=C2C)cc1
",2.32398,0.587194562716,2.323492707748548
"CC1(C)CSC[C@@H]([NH+]2CCC[C@H](CCC(=O)[O-])C2)C1
",0.3431,0.828485831945,5.70470298086396
"Cc1ccsc1CN(C)C(=O)C(=O)Nc1ccccc1N1CCCC1
",3.25382,0.8409311719949999,2.3262553531863923
"CC(C)OCC[C@@H]1CCC[C@]1([NH3+])C(N)=O
",0.0676,0.6988373920119999,4.3054140868772945
"Cn1nccc1CN(C[C@@H](O)c1ccccc1)C1CC1
",2.1181,0.8780633633470001,2.7791500403998644
"O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1
",4.1181,0.346932299396,2.1898763856793675
"CN(C)C(=O)c1ccc(N[C@@H]2CC2(C)C)nn1
",1.3888,0.867348664672,3.0740773450676078
"CCCCOC(=O)CN1CC(=O)N2CCCC[C@@H]2C1=O
",0.5529999999999999,0.5560577351479999,2.791618042134973
"O=C(CCc1ccncc1)N[C@@H]1c2ccccc2C[C@@H]1O
",1.7887,0.904841249783,2.8066347146089523
"C[C@H](Sc1ccccn1)C(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1=O
",3.2162,0.747999420865,3.081056216372798
"CCOC(=O)[C@@H]1CCCN(C(=O)N[C@H](C)c2ccc(OC(F)F)cc2)C1
",3.3337,0.7659960342759999,2.8710608421524237
"CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1
",2.5469,0.504811058806,2.907579052267831
"N#Cc1ccc(N(C(=O)c2ccc(OCC(F)(F)F)nc2)C2CC2)cc1
",3.70358,0.7917201150159999,2.4939891048482767
"N#Cc1cc(Cl)nc(NNC(=O)C=C2CCCCC2)c1
",2.94028,0.504936756922,2.9867668075371867
"C[C@H](NCCc1cccc(F)c1)c1cc(F)ccc1O
",3.5637,0.8542967454699999,2.3944238113657423
"CC(C)[NH2+][C@@](C)(CCN1C[C@H]2CCC[NH+]2C[C@@H]1C)C(N)=O
",-1.6563,0.583043393766,5.986301683116048
"O=C(Cn1cnc2ccccc21)Nc1ccc(Oc2ccccc2)cc1
",4.4673,0.556445339402,1.796408310642482
"C[C@H]1CCN(C)C(=O)C1(C)C
",1.5108,0.523963500395,3.3161127478759287
"O=C(CCn1cnc2ccccc2c1=O)OCc1nc2ccccc2[nH]1
",2.4063,0.5595876310600001,2.1836258457389643
"COC[C@@H](C)CC(=O)N(C)CC[C@H]1CCCC[NH2+]1
",0.6234,0.740136480566,4.48085347098837
"Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O
",3.3958,0.730992624129,2.7786322631322204
"Cc1cc(C)cc(C(=O)NNC(=O)c2cccc(S(C)(=O)=O)c2)c1
",1.78174,0.834788530891,1.9297087803213788
"COCc1nc(CSc2nc3cc(Cl)ccc3[nH]2)cs1
",4.1115,0.6900254876440001,2.443736485046609
"CCOc1ccc(CNC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1F
",4.02634,0.61093519468,2.134655353040925
"CCCNc1ncc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)cn1
",1.2819999999999998,0.769614703839,2.8114308569429163
"Cc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)no1
",1.1187200000000002,0.6905348708600001,2.509108440943706
"Cc1cccc(C[NH+]2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1
",2.06362,0.8319026001450001,3.0841858515612577
"CCc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.1603,0.903393709793,3.800036419996358
"COc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)N2CCOCC2)cc1
",3.22174,0.629261359512,2.826837425318677
"CC(C)(C)OC(=O)n1cnc2cc(N)ccc21
",2.4017,0.709364258673,2.3796073845161416
"CCC(CC)N(C)C(=O)Nc1cc(C)cc(C)c1
",3.95574,0.8297604755050001,2.1786086952226835
"COc1ccccc1NC(=O)C(=O)NCc1nccc2ccccc12
",2.4983,0.7172102963860001,2.0036108515612567
"C#Cc1cccc(NC(=S)NNC(=O)CNC(=O)c2ccc(F)cc2F)c1
",1.6937,0.367079751363,2.3327641156841743
"C[NH2+][C@H](c1cccc(C)c1)c1cccc(C(F)(F)F)c1F
",3.43552,0.818691484587,3.445600942363674
"O=C(CN1CCOc2ccc(Cl)cc21)Nc1nc2c(s1)COCC2
",2.7067,0.901488797279,2.6508281886054017
"O=C(c1ccc(Br)c(Cl)c1)N1CCOC[C@@H]1C1CC1
",3.3535,0.807793052002,2.805224583384369
"COc1cccc([C@@H](C)CC(=O)N2CCCC(C)(C)CC2)c1
",4.2275,0.799548043134,2.5830236538312104
"CC[C@]1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
",3.0616,0.544652446483,3.5252713532755284
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC(C(=O)N3CCCC3)CC2)c(F)c1
",1.6417,0.826971405988,3.6039887412438594
"COc1ccc([C@@H]2CCCCCN2C(=O)C[NH+]2CCc3sccc3C2)cc1
",2.8416,0.87194347922,3.9170455569805327
"COc1ccccc1/C=C/C(=O)N(C)[C@@H](C)c1ccccc1
",3.928,0.755978523979,2.3564160062698867
"CCOC(=O)[C@@H](F)c1ccc(F)c(F)c1
",2.5385,0.7272416007699999,2.668592728184814
"CC(C)NC(=O)CSc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1C
",3.6118,0.752579738618,2.7577579856110432
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1c[nH]c2ccccc12
",1.9107,0.6752906006370001,3.868811931247405
"O=C(NCc1ccccc1F)C1CCC(Cn2cnnn2)CC1
",1.935,0.919711284807,2.3117544687258427
"Cc1ccc(C)c(OCCCOc2ccc(C[NH3+])cc2)c1
",2.89324,0.789056596242,2.310560543509093
"CC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH+](C)Cc2ccccc2)cc1
",1.4642,0.772749825933,4.065955744443439
"COCc1cc(NC(=O)NCc2ccc(C)c(F)c2)ncn1
",2.39222,0.88939751721,2.23482087579718
"Cc1cc(C(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)c2cnn(C(C)C)c2n1
",4.39092,0.599291882303,2.8090332122548336
"OCc1cn(-c2ccc(F)c(Cl)c2)nc1-c1ccc2c(c1)OCCO2
",3.5953,0.7557204468019999,2.3507993130997193
"Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c12
",4.26122,0.402497531663,2.4248808834547986
"C[C@H](SCCO)c1ccccc1
",2.4731,0.771032451152,2.504152777123576
"CN(C[C@H]1CCCC[NH+]1C)C(=O)c1cc(C[NH+](C)Cc2ccccc2)on1
",0.0287,0.7413931733210001,5.016141694086329
"CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)NC(=O)N[C@]1(O)C(F)(F)F
",2.1241,0.717770957611,3.488600965059504
"C[C@H]1C(=O)N[C@@H](C(C)(C)C)C(=O)N1CC1C(C)(C)C1(C)C
",2.4302,0.8500113435780001,3.811584588505548
"COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)c1
",2.3353200000000003,0.839477497356,3.5391517068793164
"CCCC[n+]1c(C)csc1Nc1ncccc1O
",2.98832,0.807960587154,3.0506823943177066
"O=C1CC2(CCCC2)C(=O)N1CCOc1ccccc1Cl
",3.0381,0.794287016875,2.6807628451976817
"Cc1cc(CN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)on1
",4.0049199999999985,0.8125899379610001,2.3099105772226363
"Cc1c(CNc2ccc3c(c2)[nH+]c(C(C)(C)C)n3C)cnn1C
",2.94392,0.8007342807179999,3.4870013114353724
"CC(C)=C[C@H]1[C@H](C(=O)Nc2ccccc2-n2cnnn2)C1(C)C
",2.8392,0.87505398949,3.265483144893365
"Cc1noc(-c2ccc(NC(=O)c3ccco3)cc2)n1
",2.89032,0.7838192389219999,1.980119508919289
"CC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCO2
",3.80088,0.637102640041,2.8459625411155027
"O=C1CCC(=O)N1CC(=O)N1C(=O)[C@H]2CCCN2C(=O)c2ccccc21
",0.3134,0.7283482284,2.9345877763998782
"COc1ccccc1/C=C(C#N)/C([O-])=N/c1nnc(C2CC2)s1
",2.42158,0.477840519554,3.0987989445714668
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)C1
",1.5987,0.765356604055,4.27149488364086
"CCCCCCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]
",-0.3315,0.6696605939,3.3961190883754746
"CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C(F)(F)F)CC1
",3.2895,0.860666005452,2.173052593642705
"COc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1Cl
",5.0495,0.451982107708,2.8486617363922164
"CCc1cc[n+]([C@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
",3.755,0.8291677954250001,2.8969681186184686
"CCCCCNC(=O)[C@H](C)Sc1ccc(N)c(F)c1
",3.1949,0.452323135531,2.527769765923166
"COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccncc2)cc1
",5.2219,0.318297561883,2.1613443231922482
"O=C(c1cn(-c2ccccc2)nn1)N1CCC[C@H]1c1ccc[nH]1
",2.5727,0.806587900452,2.899582889142062
"CCOC(=O)[C@@H]1CCCN(C(=O)NCc2ccc(OC)cc2)C1
",2.1799,0.8471395866789999,2.3034045006979262
"CC1(C)C[C@@H](NC(=O)c2ccc3ccn(Cc4ccccc4)c3c2)CCO1
",4.377,0.716840832658,2.7244544765443637
"CCS(=O)(=O)[N-]c1ccccc1C1=NN(C(C)=O)[C@@H](c2ccc(C)cc2)C1
",4.04752,0.751448409241,3.5721841096804567
"Cc1ccc(NC(=O)CSc2nncn2C(C)C)cc1C
",3.20664,0.84874810769,2.138501710617845
"CCOC[C@H]1CCN(C(=O)Nc2cccnc2C)C1
",2.28032,0.908098633092,2.696959706751569
"O=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2)[NH2+]1
",1.1487,0.7506208781460001,4.025015356431828
"CC[C@](C)([NH3+])C(=O)N1CC[C@H](COC)C1
",-0.1081,0.733266372949,3.906260625338833
"O=C(Cc1ccc[nH]1)N1CCN(C(=O)CC(F)(F)F)CC1
",1.1804,0.922745145758,2.5375788989467587
"COC[C@@H](C)NC(=O)C1CC[NH+](Cc2cccnc2)CC1
",0.0276,0.7994913416220001,3.930165922120759
"CCOC(=O)O/N=C(/C(=O)c1ccccc1)c1ccccc1
",3.4467,0.27276240826,2.17883104949445
"CCN1CC(=O)N(CC(=O)c2ccc(OC)cc2)CC1=O
",0.5686,0.7578337238670001,2.228112585949411
"COc1cccc(C(=O)N2CCC[C@H](C)CC2)c1F
",3.0965,0.811751144192,2.330126470176822
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCOCC3)CC2)cc1
",1.18622,0.6675388488790001,2.622397052269644
"CN(NC(=O)c1cnn(-c2ccccc2)c1)c1ccccc1
",2.6535,0.7493853056029999,2.111270472571372
"CN(C)c1ccc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1
",4.0869,0.594491313501,2.2072393679380617
"CC[C@H](C[NH3+])[C@]1(O)CCOC1
",-0.5941,0.60340936263,4.9335466889859925
"COc1ccc(C(=O)[C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c(OC)c1
",3.0744,0.6907988479739999,2.854888796070991
"CCc1nn(C)c(C[C@@H]([NH3+])C(C)(C)N2CCOCC2)c1Br
",1.0088,0.8647437758869999,3.8295742217159
"CCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)CC)CC1
",-0.4801,0.741273745205,4.847577559234773
"COCc1ccccc1C(=O)Nc1nc2ccc(OC)cc2s1
",3.7036,0.7539520099070001,1.9383537589878213
"C[C@H](Nc1ccc2c(c1)CCC(=O)N2)c1ccccc1F
",3.8835,0.8684577538339999,2.5535443836592204
"COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
",5.5239,0.376412719078,3.2424566748217494
"CC[C@H](Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(C)cc2s1
",4.21254,0.524686221391,2.921528635090373
"O=C(NCCc1ccco1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1
",4.7803,0.428617942068,2.2938159859215155
"CSc1ccc([C@@H](C)NC(=O)c2c(F)cccc2Cl)cc1
",4.692,0.7901706582860001,2.385603985781236
"CN(CC1CC[NH+](CCc2ccc(Cl)cc2)CC1)C(=O)[C@H]1COc2ccccc2O1
",2.4758,0.76615128287,3.7653017720925632
"CC(C)[NH+]1CCN(CCCOC(=O)NC(N)=O)CC1
",-1.2097,0.5783768039239999,3.74835989027008
"CC[NH+]1CCC[C@@H]1CNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
",-2.8149,0.402833810444,4.546600453885608
"Cc1cc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)ccc1Br
",3.55442,0.858728309737,1.8441718187252183
"CC[C@@H](CCO)C[NH2+]Cc1cc2ccccc2[nH]c1=O
",1.0001,0.715299439467,3.676648016108368
"O=C(Cc1noc2ccccc12)N1CCC[C@H]1c1cccs1
",3.7955,0.716504141568,2.7586770789936885
"Cc1n[nH]c(C)c1CCC(=O)Nc1ccc(Nc2ccccc2)cc1
",4.34144,0.601532547029,1.971833928484335
"Cc1nc(C)c(CCC(=O)N2CCN(C)C[C@H]2c2ccccc2)c(=O)[nH]1
",1.83464,0.915641342633,2.9449211799825985
"COc1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)ccc1N1CCCC1=O
",2.9892,0.526436515285,2.727488989139472
"Cc1cc(CN2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)CC2)on1
",2.28372,0.6904014614,2.7742619970773816
"O=C(/C=C/C1CCOCC1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",3.3558,0.7751479467560001,3.509381872268932
"C[C@@H](CNC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)N1CCOC[C@H]1C
",1.7717,0.6561975345750001,3.3354692457351427
"N#Cc1cccc(-c2ncnn2CCn2nc3ccccn3c2=O)c1
",1.32638,0.568379489483,2.68293363870562
"C/C(=N\N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc([N+](=O)[O-])cc1
",0.0464,0.470957836909,3.850673613123962
"Cn1cc[nH+]c1CC(=O)[C@@H]1CCc2ccccc2C1
",1.7559,0.829024460104,3.853638727730589
"C[C@@]1([C@@H](Br)c2cc(F)ccc2F)CCCO1
",3.9699,0.723220098354,3.670478953911221
"CCc1ccc([C@@H]2CCCCN2c2ccc3nnc(C)n3n2)o1
",3.31972,0.729109448898,3.1493229816658674
"CCSC[C@@H](C)N(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
",2.5761,0.562432872153,3.1705984396032765
"C[NH2+]C[C@H]1CCCO[C@H]1c1ccc(OC)c(Br)c1
",2.1186,0.927148170368,3.866383317142216
"Cc1ccc(F)cc1NC(=O)c1nn(C)cc1C(=O)[O-]
",0.48342,0.901112817753,2.540749128724771
"O=Cc1cccc(OC(=O)c2cc(Cl)ccc2Cl)c1
",4.0251,0.470163196345,1.8947331234954896
"CSc1ccc(NC(=O)C(=O)NCC(C)(C)[NH+]2C[C@@H](C)C[C@@H](C)C2)cn1
",1.1976,0.537285596267,4.528004862071608
"Cc1ccc(C(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)nc1
",2.97352,0.773148827261,2.633863634106701
"C[C@H]1CCCC[NH+]1CCCNc1ccc(S(=O)(=O)N2CCCC2)cn1
",1.1254,0.7182998470499999,4.060584511942329
"CC(C)Cc1cc(C(=O)N2CCC([C@@H]3CC(=O)c4ccccc4O3)CC2)no1
",3.7593,0.7814158540330001,3.0667202309666384
"FC(F)(F)c1ccc(Br)c(C2CC2)c1
",4.3453,0.678195754955,2.1183828725944243
"O=C(CCN1CCCC1=O)NCC1([NH+]2CCCCC2)CCOCC1
",-0.2669,0.725058057959,3.790147089704304
"N#Cc1ccc(-c2noc(Cc3csc(N4CCNC4=O)n3)n2)nc1
",1.58018,0.7622978584029999,2.8782763152072017
"C[C@H]([NH2+][C@@H]1CCOC2(CCSCC2)C1)c1cccc(F)c1
",2.8949,0.921200845852,4.888549891455171
"Cc1ccsc1[C@@](C)(O)[C@@]1(C#N)CCOc2ccccc21
",3.5081,0.902006715918,3.9095384998484435
"COCc1nnc(SCC(=O)Nc2cc(C)ccc2C)n1-c1ccccc1
",3.76134,0.61174838483,2.043399088711148
"NC(=O)c1c(F)cc(Br)cc1N1CCO[C@H](c2ccco2)C1
",2.858,0.8969199928370001,3.194597395848052
"CC(C)[NH2+]C/C=C/c1ccc(C(C)(C)C)cc1
",2.9691,0.813748824445,3.116683304248584
"C[C@@H]1C[C@@H]1C(=O)N1CCN(c2cc(C(N)=O)ccn2)CC1
",0.4851,0.895237023504,2.8917977184790224
"COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",0.2054,0.597904983313,3.37958021952902
"Cc1cc(CNC(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)c(C)o1
",4.01834,0.827959335341,3.3859015449093617
"O=C(N/N=C/c1ccccc1[N+](=O)[O-])[C@H]1COc2ccccc2O1
",1.8849,0.527805790071,2.727092396648509
"O=C1NC(=S)N=C([O-])/C1=C\c1ccc2ccccc2c1O
",1.1023,0.617614876336,3.011287948984973
"CCOCC(=O)NNC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-]
",0.931,0.467948802778,2.380276434109833
"C[C@@H](C(=O)Nc1cncc2ccccc12)c1cccs1
",4.0385,0.758972090742,2.681172712464642
"Cc1nn2cccnc2c1C(=O)NC[C@@H]1CCC[C@@H]1O
",0.92852,0.885240461558,3.2378828768251404
"N#Cc1cc(CN2CCOC[C@@H]2C(N)=O)ccc1F
",0.38348,0.8735912794499999,2.896165076853165
"CC[NH+](CC(C)C)[C@H]1CC[C@@](CO)([NH2+]C(C)C)C1
",-0.1974,0.600787334787,5.969442721676785
"COC(=O)C1=C(C)N=C(C(=O)N2CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C2)[C@@H]1C
",2.1451,0.68712517746,3.360006731448337
"CC/C(=C/C(=O)N1CCC[C@@H](c2nc(C)no2)C1)c1cccc(Cl)c1
",4.23102,0.7355397271840001,3.098469583369024
"CCc1nn(C)cc1C(=O)Oc1cccc(I)c1
",2.8063,0.479616779179,2.452248964453453
"CCc1nc(N2CCC(C[NH3+])CC2)[nH]c(=O)c1C
",0.09902,0.8210797280259999,3.3295689644534536
"Cc1ncn(C[C@@H](C)[NH2+]CCN2c3ccccc3C[C@@H]2C)c1C
",1.90304,0.8897713386939999,4.053309794301651
"O=C(CC[C@H]1Cc2ccccc2NC1=O)NC[C@@H](O)c1ccc(F)cc1
",2.5665,0.7426965304440001,2.9719223286389087
"CC(C)c1noc(CCCNC(=O)N(C)C2CCCCC2)n1
",3.0997,0.809405103875,2.4569533820006537
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(N)=O)C2)cc1F
",1.86332,0.872307403036,2.3814840411359715
"C[C@]1(C(=O)NC2CCCCC2)Cn2c(cc3ccccc32)C(=O)N1CCN1CCOCC1
",2.6369,0.776874477732,3.083749676838869
"CCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(C(C)C)n1
",2.2695,0.912748690571,2.666350516983893
"C[C@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1CCCO1
",-0.7466,0.6627586078050001,4.642967883182885
"Cc1nn(C)c(C)c1/C=C/C(=O)NC[C@H]1CCCO1
",1.34534,0.843303759851,2.8510840899155734
"CC(=O)c1cc(CN(C)[C@H]2CCC[NH+](Cc3ccccc3F)C2)cs1
",2.7691,0.795957141508,4.209944804466705
"CCOc1cc(NC(=O)C2CC=CC2)c([N+](=O)[O-])cc1OCC
",3.2969,0.464521598015,2.3507681383584487
"COc1cc(Cl)ccc1C(=O)NNC(=O)N[C@H](C)c1ccccc1C
",3.36222,0.716557907701,2.466841932514061
"C[C@H]1CCC[C@H](NC(=O)NNc2cccnn2)C1
",1.6814,0.717860781424,3.2657504769055308
"CCc1nn(C)cc1CNC(=O)c1cnn(-c2ccccn2)c1C
",1.80162,0.781622216357,2.5088818990126427
"COc1cc([C@@H]2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3[C@H]3C=CC[C@H]32)ccc1OC(C)=O
",5.7192,0.27096481572,3.4773778890914144
"O=C1C[C@@H]2Sc3ccccc3N=C2N1CN1C(=O)c2ccccc2C1=O
",2.6769,0.766338085709,3.1920956373060965
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",2.4826200000000003,0.784612527788,3.9157874460379065
"Cc1cc(C)c(NC(=O)CSc2n[nH]c(N)n2)c(C)c1
",2.04296,0.7525208128919999,2.2818055856012283
"C[C@@H]1CC(C)(C)C[C@@](CC(=O)Nc2cccc(C(F)(F)F)c2)(C(=O)[O-])C1
",3.6165,0.857654978318,3.541653567904933
"COc1ccc([C@H](C)CCNC(=O)N2CCC[C@@H](CCO)C2)cc1
",2.9928,0.7974454405050001,2.881142776588284
"CC(=O)Nc1cccc(NCC(=O)NCC(=O)Nc2cccc(Cl)c2C)c1
",2.77362,0.582279666522,1.9722675002995589
"COCCCOc1ccc(C(=O)N[C@H]2CCc3c(O)cccc32)cn1
",2.6198,0.753871271182,2.7626158455575407
"COc1ccnc(NNC(=O)c2cccc(C#N)c2)n1
",1.11378,0.816975230802,2.2742121516667417
"CC[C@H]1COCCN1C(=O)C1CC[NH+](C2CCOCC2)CC1
",0.0977,0.825350192623,4.277345899259962
"O=C([O-])c1ccc(O)c(Br)n1
",-0.0868,0.687288933909,3.4775260657402
"COc1cc(CN2CCN(C(=O)c3ccon3)CC2)cc(OC)c1
",1.6498,0.836739121179,2.2337103959632625
"O=C(C[C@@H](O)c1ccc(Cl)cc1)N1CCOC2(CCCCCC2)C1
",3.7153,0.877136445019,3.345896470912348
"C[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)Cc1csc([N-]S(C)(=O)=O)n1
",-0.8901,0.668549512152,4.663107481352461
"CC[C@@H](C)C[C@@H](C)NC(=O)C[C@H]1OC(=O)c2ccccc21
",3.2291,0.8052098271189999,3.2664805315016565
"CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1
",3.5627,0.7713732389329999,2.2110866022139235
"COc1ccc(F)c(N[C@@H](C[NH3+])c2cncn2C2CC2)c1
",1.7608,0.8583111988330001,3.4608624671012027
"CCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCC[C@H]([S@@](=O)CC)C2)C12CCC2
",2.7131,0.765228948801,4.80774759472875
"CCCC[C@H]1CCC[C@H]1[NH2+]CC1(SC)CCOCC1
",2.8209,0.7733837068880001,4.656932638870623
"Cc1nc(COc2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)cs1
",3.86782,0.564907872615,2.0567615262735863
"CCNC(=O)N1C[C@@H](C)C[C@@H]([NH3+])C1
",-0.3318,0.5991435335249999,4.016572915884401
"Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/C4CC4)CC3)n2)cc1
",2.65542,0.7715134993189999,2.3428436433098145
"COCCn1nc(C)c(NC(=O)N(C)C2CCC2)c1C
",2.1625400000000004,0.901860663146,2.3877363082119505
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)nc1
",2.7232,0.6539001669110001,3.0536963031773894
"Cc1c(Cl)cccc1NC(=O)C(=O)NCCCCn1cc[nH+]c1C
",2.10754,0.621058015754,3.0607320003160794
"COc1ccc([C@@H]2CS[C@H](NC(=O)CSc3ncn[nH]3)N2)cc1
",1.3829,0.684506684704,3.659725574571896
"CC(C)N1CC[C@@H]([NH2+][C@H]2CCC[C@@H]2C)C1=O
",0.7477,0.7685834175730001,4.785862309494743
"Cc1ccc(C(=O)N2CCC[C@@H]3CCC[C@H]32)c(F)c1
",3.53882,0.7390961737880001,2.7266014500594338
"Cc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(F)c(F)c2)CCC[NH+](C)C1
",2.42582,0.729231923386,3.7807754942958423
"C1CCc2[nH+]c(C3CC3)[nH]c2C1
",1.585,0.657135062116,4.223457165803443
"Cc1cc(C(=O)NCCOc2ccc(Cl)cc2)cc(S(N)(=O)=O)c1C
",2.41304,0.749325761213,1.9939627746381792
"COc1ccccc1[C@@H](NC(=O)Nc1cccc(Cl)c1)c1nccn1C
",3.9932,0.687985189784,2.555954805705264
"Clc1ccc(N2CCN(c3nc(-c4ccncc4)nc4c3CCC4)CC2)nc1
",3.4023,0.666884920057,2.409732289797047
"O=C(CN[C@H](c1ccccc1)c1ccc(F)cc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",3.725,0.576530078939,3.0532373258539307
"CCOC(=O)N[C@@H]1CCCN(c2nc(-c3ccccn3)nc(C)c2C)C1
",2.87034,0.901318393601,2.843530065580524
"O=C(COc1ccccc1Cl)NCc1cc(=O)n2nc(-c3ccccc3)sc2n1
",3.1666,0.504280666849,2.2447154709717747
"CCc1ccsc1CNC(=O)Nc1cc(S(C)(=O)=O)ccc1F
",3.1748,0.796584430109,2.403225487259549
"O=C([O-])c1cc(-c2ccccc2)ccc1F
",1.8562,0.7716156907680001,2.079059244579101
"Cc1cccc(NC(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)c1
",4.4462199999999985,0.684392409075,2.5432685418911323
"CO[C@H](CNS(=O)(=O)c1cccc2cnccc12)c1ccc(F)cc1
",3.0399,0.7253756582459999,2.7264546321230867
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)N[C@@H](C)CS(C)(=O)=O)n1
",0.55632,0.860970820778,3.374793807601685
"CCn1nc(C(=O)N2CCC[NH+](C)CC2)c2c1CC[C@@H]([NH+](C)CC(C)C)C2
",-0.7084,0.743866818758,5.305308103676738
"CCN1CC2(CC[NH+](Cc3cccnc3N)CC2)C[C@H](c2ccccc2)C1=O
",1.8649,0.857911976049,4.527176079663773
"C[C@H]1C[C@@H](N(C)Cc2coc3ccccc23)CC[NH+]1C
",1.9302,0.927633465114,4.412945419011532
"Cc1nnc(-c2cccc(C(=O)Nc3ccc(I)cc3C)c2)o1
",4.21034,0.620693755197,2.1016032049264957
"CC[C@@H]([NH3+])[C@H](c1ccccc1F)N(C)CC(C)(C)O
",1.59,0.8310905688979999,3.9229097577517433
"CC[NH2+][C@H](C)c1cccn1Cc1ncccn1
",0.9707,0.8452649857760001,3.962722870970276
"CC(C)[C@H](CCO)NC(=O)c1ccc(-n2ccnn2)cc1
",1.4041,0.8506383435100001,2.8402590772706944
"Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F
",1.526,0.510062886574,2.346359921521225
"COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(C)(=O)=O)cc1
",2.71674,0.853157334423,1.9739937701132924
"CN1C(=O)C[C@@H](NC(=O)NNc2ccccn2)[C@@H]1c1ccc(Cl)cc1
",2.3331,0.732087436482,3.3093461045750483
"O=C(c1ccccn1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
",2.0725,0.77652321065,2.5741060832654217
"O=[N+]([O-])c1ccc(SC[C@@H](O)CO)cc1
",1.0401,0.453644033031,2.5984448201172707
"O=[N+]([O-])c1ccc(C[C@@H]2CCC[C@H]2O)cc1F
",2.4374,0.65032744743,3.004775225855015
"CCC[C@@H]1CCC[NH+]([C@@H]2CC[C@@](CO)([NH2+]C)C2)CC1
",-0.0517,0.663232617531,5.931935616194902
"COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC
",3.5285,0.5359028167759999,2.1620435003899363
"CC(C)CCNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
",3.5780000000000003,0.7272956728800001,2.29263650161543
"COCc1ccc(C(=O)N(C)CCC2CCN(c3cc[nH+]cc3)CC2)o1
",2.6188,0.761008777017,3.309412258694429
"CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)N1CCn2c1nc1ccccc12
",1.48304,0.559109082784,2.7705543297204667
"C[NH+](Cc1ccoc1)C1(CO)CCSCC1
",0.5524,0.825440868896,4.796891680046954
"COc1ccc(CN(c2ccncc2)S(=O)(=O)c2ccc(C)s2)cc1
",3.85562,0.6364959867159999,2.2306895893727425
"CNC(=O)COc1ccccc1CN1CCO[C@@H](c2ccc(C)cc2C)C1
",3.0017400000000003,0.84277447625,2.685409452337799
"O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1cc(F)cc(F)c1
",4.0304,0.410446434445,2.493699459769955
"CCCCC(=O)N1CCC[C@@H](c2nnc(-c3ccc(OC)cc3)s2)C1
",4.1099,0.7493502338439999,2.638173537865232
"Cn1c(=O)c2c(nc(Cl)n2CC(=O)c2ccc(C3CCCCC3)cc2)n(C)c1=O
",3.0177,0.480038194972,2.448155519811824
"O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccncc1F
",1.9137,0.8787962540700001,2.003991215281525
"CCc1ccc(S(=O)(=O)N2CCC(OC)CC2)s1
",2.11,0.856001694236,2.2838686567611473
"CCC[C@@H]1CN(C(=O)c2cnn(-c3ccccc3)c2)CCO1
",2.5134,0.870098538382,2.6411588800291934
"CC1(C)C[C@H]2C[C@](C)(CN2c2cncc(/C(N)=[NH+]\NC(=S)N3CCCC3)n2)C1
",0.5528,0.300444737255,5.090341769027531
"O=C1[C@@H]2C[C@@H](C[NH+]2Cc2ccccn2)N1c1cccc(Cl)c1
",1.3076,0.937804450359,4.971673832483468
"CC[NH2+][C@@H]1CCC[C@H](N(C)CCC(F)(F)F)C1
",1.7651,0.797081842244,4.464545509780157
"CCC[C@@]1(C(=O)[O-])CCCN(C(=O)CCn2cncn2)C1
",-0.173,0.749205188253,3.44673000295518
"Nc1ccc2c(NCc3nn(-c4ccccc4)c4c3CCC4)nc[nH+]c2n1
",2.3126,0.5844320962389999,3.3539088464534057
"CCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2)C1
",2.9271,0.9234277267799998,2.2683026575195875
"CC(C)CCn1nnnc1[C@H](C(C)C)[NH+]1CCN(c2ccccc2)CC1
",1.8214,0.826890404584,3.876990148740608
"COc1cc(OC)c(/N=C/c2cccc(OC)c2O)cc1F
",3.3077,0.845867121463,2.387000028056871
"CC(=O)N1CCC(CCC(=O)NCC(C)(C)c2cccc(Cl)c2)CC1
",3.7725,0.809994837382,2.2579622729659405
"C[C@@]1(O)CC([O-])=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2C(=O)[O-])[C@@H]1C(=O)Nc1ccccc1
",1.7964,0.490586016873,3.8100389557955454
"CC(C)C[C@@H](C[NH+](C)C)NCc1cc(F)cc(Br)c1
",2.237,0.784818827144,3.7760262225886727
"Cn1c(=O)c2c(ncn2CC(=O)NC[C@@H](c2ccco2)N2CCc3ccccc3C2)n(C)c1=O
",0.9425,0.463871398234,3.1150273830093056
"Cc1ccc(-n2c([C@H]3CCCC[C@@H]3Cl)nc3ccccc3c2=O)cc1
",4.95912,0.585007710678,2.9482864350192517
"c1ccc(COc2ccnc(N3CCC[C@H](Cn4cncn4)C3)n2)cc1
",2.5637,0.6790308996269999,2.860921909495445
"O=C(NCC(F)(F)F)[C@@H]1CCC[NH+](Cc2cc[nH]n2)C1
",-0.1169,0.7468527652220001,4.918051268959322
"COc1cccc(NC(=O)CNc2cc(Cl)cc(Cl)c2)c1
",4.0526,0.8399464507690001,1.8004957716707608
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c(C)c1
",4.60502,0.345815265,2.1653194769690547
"Cc1ccn2ncc(C(=O)N3CCC[C@H](C(=O)N4CCc5ccccc54)C3)c2c1
",3.08422,0.669625161602,2.904277333099925
"O=C(c1ccc(Cl)cc1F)N1CCN(C(=O)C2CCC2)CC1
",2.5636,0.836816133117,1.9001352109068077
"Cc1cc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)ccc1Br
",5.038119999999998,0.514937325295,2.8657602749539084
"C[C@@]1(C(=O)N(CC(=O)NCCc2ccccc2)C2CCCC2)CC(=O)N=C2C=CC=CN21
",2.5895,0.713392830117,3.3732791945861984
"COc1ccc(-c2csc(NC(=O)c3ccnc(C)n3)n2)cc1OC
",3.17802,0.7446427379449999,2.1675959815720915
"c1ccc(C[C@@H](NCc2ccncc2)C2CC2)cc1
",3.1925,0.841137419669,2.3910715199383805
"C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2SCc2noc(C)n2)c1
",3.3623199999999995,0.456957764612,2.550972675272128
"[NH3+]CC#Cc1ccc(O[C@H]2CCO[C@@]3(CCOC3)C2)cc1
",0.9969,0.837700185189,4.529168428655677
"CCCCN(CCO)C(=O)C1C(C)(C)C1(C)C
",2.2896,0.7762253549629999,2.550992878799411
"CCCN(CC)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cn1
",2.8473,0.872055349544,2.7180473900227966
"CCO[C@H]1C[C@@H](NC(=O)N2CCN(C(=O)CC)CC2)C12CCCCC2
",2.3781,0.8463099641399999,3.801288828798848
"Cc1nc(Br)ccc1NC(=O)NC(C)(C)c1nccs1
",3.66582,0.8037856504950001,2.873826844342487
"CC1CCN(C(=O)CNc2cccc3c2CCCC3)CC1
",3.2358,0.910321718591,2.134774011352724
"CCNc1nccc(-c2[nH+]ccn2CC)n1
",1.2109,0.849014444026,3.7319635255155563
"CC[C@@H](NC(=O)N1CCc2ccc(O)cc2C1)c1cccc(Cl)c1
",4.2646,0.837928260432,2.645273431470464
"CC(C)/C(=C\c1ccc2ncccc2c1)C[NH2+]C1CC1
",3.0,0.877186702901,3.3615919087517616
"CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)NC(C)C)c12
",3.4691,0.681215258887,2.5193336541457128
"C[C@@H](Nc1ncnc2ccc(F)cc12)[C@@H]1CCOC1
",2.6058,0.91960077205,3.14289599551398
"CC(=O)c1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1C
",2.55982,0.6685590268339999,2.2543903666114247
"O=C(NCCCN1CCOCC1)Nc1cccc(OC(F)F)c1
",2.1318,0.755264888197,2.0582425701766307
"O=C(CN1C(=O)CCc2ccccc21)N1CCc2c([nH]c3ccccc23)C1
",3.032,0.756156240429,2.3109288829675254
"O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(-n2cncn2)nc1
",3.105,0.554225755479,2.2739567621909327
"O=C1/C(=C\c2ccc3c(c2)OCO3)Oc2c1ccc(O)c2CN1CCOCC1
",2.5693,0.8171919137639999,2.5698445052630383
"Cn1c(CCC(N)=O)nn(C[NH+]2CCc3ccccc3C2)c1=S
",-0.032310000000000005,0.777729796197,4.134566867561832
"N#C/C(=C\c1c2ccccc2c(Cl)c2ccccc12)C(N)=O
",4.03868,0.424956095012,2.3447414713306767
"CC(=O)N1CCN(CCC(=O)N2CCN(Cc3ccsc3)CC2)CC1
",0.9465,0.7918804687890001,2.1857012361766426
"CC(C)(C)CCC(=O)c1c(F)cccc1F
",3.9738,0.6877620868430001,2.126038585238442
"O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1
",2.9197,0.746276549287,2.082564930686852
"CCCn1ccc2ccc(NC(=O)C(=O)NC[C@H]3CC=CCC3)cc21
",3.4623,0.633208300901,2.9408696917113843
"COCc1cc(N)nc(-c2cncc(Br)c2)n1
",2.0297,0.941992511688,2.5245175433790177
"COc1ccc([C@H]2C[C@H](C)[NH+](CC(=O)NC3CC[NH+](C(C)C)CC3)C2)cc1
",0.0278,0.6755127671080001,5.0752090267536625
"Cc1noc(C)c1[C@@H](C)Nc1ccc(C#N)cc1F
",3.4753199999999995,0.896215841588,2.937847576574054
"O=C([C@@H](c1ccccc1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1
",4.5271,0.717943260005,2.5959195653017595
"COc1cc(OC)c(C(=O)Nc2ncccc2C)cc1OC
",2.66812,0.915651168167,1.8868088552952076
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CC[NH+](Cc2ccccn2)CC1
",0.6583,0.730379641947,3.7971671757676337
"O=C1C[C@H](c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1
",4.0496,0.683352521388,2.587988922480616
"CN(C)[C@@H]1CCC[NH+](CCCCS)C1
",0.3053,0.508509420523,5.219777470925281
"Cc1ncsc1-c1nnc(C2CC[NH+](Cc3ccc(F)cc3)CC2)o1
",2.60312,0.775810234742,3.706913617630805
"COc1ncccc1C(=O)N1CCC[C@@H](c2nn(C)c(=O)n2C(C)C)C1
",1.5861,0.8352020558959999,3.1062114065368656
"CC[NH+]1CCN(C(=O)c2ccc(Br)cc2N)C[C@H]1C
",0.7804,0.802074274718,4.2324668346748195
"O=c1[nH]nc(-c2cc([N-]S(=O)(=O)c3cccc(F)c3F)cc(C(F)(F)F)c2)[nH]1
",3.4561,0.617886982313,3.6230763705735938
"COc1cc(OC)c(NC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1F
",1.03,0.767705187239,3.8227867850032564
"CC(C)Oc1cccnc1C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1
",-0.1681,0.816418631535,3.4332897805239515
"CC(C)Oc1ncc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)cc1Cl
",3.2988,0.80819997942,2.8233970672769964
"COC[C@@H](C)NC(=O)Nc1ccc(OCc2ccccc2)cc1
",3.422,0.806156015722,2.141071515221864
"CN(C)c1ccc(CN2CCN(CC(F)F)CC2)cc1
",2.1353,0.8225088072910001,2.0407243118749534
"N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCSc1ccccn1
",3.86218,0.7179293570290001,3.301417652089852
"COCc1ccccc1C(=O)NC[C@H](O)c1cccc(C(F)(F)F)c1
",3.3152,0.822789805028,2.5057516315107176
"CCCn1cncc1[C@@H](Cl)[C@H]1CCS(=O)(=O)C1
",2.0077,0.7946882578450001,3.7885264533509235
"O=C(Nc1cccnc1)c1cc2c(s1)CCCCCC2
",4.0544,0.871395851511,2.068089198259756
"[NH3+]Cc1csc2ccccc12
",1.6432,0.668984891297,2.9161782209126152
"CC(C)N(Cc1ccc(F)cc1)c1ccc(C[NH3+])cc1
",2.9826,0.882863801783,2.530198212973856
"O=C(NCCCn1cc[nH+]c1)NCc1cc(=O)[nH]c2ccccc12
",1.0332,0.5985056578010001,3.1593578589350737
"C[C@H]1OCCN(Cc2ccc3c(c2)CCN3C)[C@@H]1C
",2.2881,0.812675268496,3.2603014500594334
"O[C@H](CCc1cccs1)[C@H]1CSCCO1
",2.1736,0.882852506371,3.7109621987654062
"CC[C@@H](CSC)N(C)C(=O)NCc1oc2ccccc2c1C
",4.02422,0.8426567579340001,3.2032405516874523
"Cc1cccc([C@H](O)C[NH2+][C@@H](c2ccccn2)C2CCCC2)c1
",2.91832,0.854148799376,3.746129707752148
"COc1ccc(-c2cc(-c3ccc(OC)cc3OC)c3c(N)ncnc3n2)cc1
",3.9668,0.5338335811370001,2.2541233089169608
"CC(C)c1nc(N2CC[C@H](C)C2)sc1C=O
",2.9252,0.752431283845,3.2911599378760834
"O=C(Nc1ccnn1-c1cccc(Cl)c1)c1[nH]nc(C2CC2)c1Cl
",4.0319,0.7092829882170001,2.7315748854379827
"COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1NC(=O)C1CC=CC1
",2.0217,0.640367405282,2.7242253853988867
"COc1ccccc1-c1cc(C(=O)N2CCO[C@H](C(F)(F)F)C2)[nH]n1
",2.4886,0.917734856522,2.9750784829201766
"CCCC1=NN2C(=N)/C(=C\c3c(C)n(CCOc4ccc(C)cc4)c4ccccc34)C(=O)N=C2S1
",5.75641,0.423569007573,2.847564678173944
"c1cc(C2CC[NH+](Cc3ccc(N4CCCCCC4)cc3)CC2)n[nH]1
",2.7526,0.8936957178210001,3.656170005407411
"C[C@H](CCCO)[NH2+][C@@H]1CCCS(=O)(=O)C1
",-0.7120000000000001,0.6914642085930001,4.727981310141836
"CN(C)C(=O)C[NH+](C)Cc1nc2cc(Cl)ccc2n1C
",0.3296,0.903405291005,3.7890675842595143
"CC#CC[C@H](N)[C@](C)(CC)[NH+]1CCCC1
",0.5745,0.664255406254,5.5223047622994335
"Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c1Cl
",3.87162,0.862113090371,2.592019022553244
"C[C@H]1CC[NH2+]C[C@@H]1NC(=O)N[C@@H]1CCOC1
",-0.9537,0.598340211541,4.6466392325716654
"CC1(C)C(C#N)=C(SCc2cc3c(cc2Br)OCO3)NC(=O)[C@@H]1C#N
",3.44196,0.788292001618,3.536338922480616
"N#CCCN(CCC(F)(F)F)Cc1cccc(Br)c1
",4.11718,0.7524088839730001,2.398120245299665
"O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1ccc(F)cc1
",2.7892,0.90430660275,2.148511999403695
"Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5s4)n3)sc2c1
",4.7994,0.413538937777,2.5086715947268186
"Cc1cccc(CNC(=O)N2CCN(C(=O)c3cccs3)CC2)c1
",2.72412,0.927013353875,1.9570602287391825
"COc1cccc(COc2ccc(C)nc2C[NH3+])n1
",1.1145200000000002,0.885289930968,2.8507591999347746
"COC(=O)c1ccc(Cl)cc1NC(=O)N1CCN(CCn2cnc3cccnc32)CC1
",2.721,0.607661099203,2.384177515184076
"CC(C)(C)NC(=O)NC1=CC(=O)CCC1
",1.721,0.6973645127060001,2.6966035034193023
"O=C(C[C@H](O)c1ccccc1)Nc1ccc(OC[C@@H]2CCCO2)cc1
",3.3066,0.796479957621,2.666838937653603
"O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC(OC[C@@H]2CCCO2)CC1
",2.7946,0.439812669024,2.8968827142291733
"CO[C@@H](CNC(=O)N1C[C@@H](C)CC[C@H]1C)c1ccc(F)cc1
",3.3432,0.909510415807,3.2522747701477943
"CONC(=O)Cc1csc(-c2cccc(F)c2)n1
",2.1693,0.865625828387,2.2330099961276613
"Cc1nn(-c2ccccc2)c(C)c1C[NH2+]C[C@@H]1C[C@@H]2C=C[C@H]1C2
",2.76474,0.842160650054,4.825150545342876
"O=C(CCOc1cccc(Cl)c1Cl)Nc1ccc2c(c1)COC2
",4.4312,0.828770267953,2.2031509617850222
"CCCc1ccc(C(=O)NC[C@@H](c2ccsc2)N2CC[NH+](C)CC2)cc1
",2.002,0.7840172508300001,3.5718199449984045
"Cc1cc(C(=O)NNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3-c3ccccc3)c2)c(C)o1
",4.43904,0.331375919382,2.2383028739781388
"Cc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)C(C)(C)C)C2)on1
",3.12522,0.91120948832,3.225393324662424
"c1ccc(Oc2ccccc2C[N+]23CCN(CC2)CC3)cc1
",3.1249,0.793063305524,3.2924541853999947
"Cc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1
",3.88572,0.667375795438,2.200830682064744
"CCc1ccsc1CNc1nc(OC)nc(OC)n1
",2.1248,0.87712234047,2.762215610191184
"Cc1noc([C@@H]2CCCN2C(=O)c2ccccc2Oc2ccccc2)n1
",4.14762,0.68045036316,2.5660872162534645
"COCCO[C@H](C)C(=O)N(C)[C@@H]1CCCc2nc(C)sc21
",2.33882,0.75751723447,3.665919469142153
"Cc1cnc(S[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)nc1
",-0.10988,0.790241612028,4.862969560667613
"CC(C)n1cc(Br)cc1C(=O)NCCC(=O)NC1CC1
",2.23,0.834915254401,2.3024363082119503
"COc1cccc(N2C(=O)c3ccccc3N[C@H]2c2cc3ccccc3[nH]c2=O)c1
",4.3078,0.5179756161169999,2.7769824086973376
"O=C1CN(C(=O)C[NH+](Cc2ccco2)Cc2ccco2)c2ccccc2N1
",1.443,0.6989414223839999,3.385888181896444
"COCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12
",1.99014,0.455642764696,2.5578467852868467
"[NH3+]C[C@@H]1CC[C@@H](c2n[nH]c(-c3cccs3)n2)O1
",0.9952,0.865795126659,4.282818472990857
"CC(=O)Nc1cccc([C@H](C)OC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)c1
",4.3311,0.774903928527,3.2387202466869933
"O=C(C[C@H]1C(=O)OCC[NH+]1Cc1ccccc1)Nc1ccccc1
",1.0257,0.8185273765019999,3.7211000357996618
"O[C@@H](C[C@@H]1CCC[NH+]1Cc1cc[nH]n1)c1cccs1
",1.1422,0.777916276797,5.308878437011587
"COc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)n2)cc1OC
",3.1211,0.79353729992,1.985787325421386
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)N[C@@H](C)CCCO
",2.7915400000000004,0.80630541808,2.726268688366904
"COC(=O)COc1nc2n(c(=O)c1Cc1ccc(Cl)cc1)CCS2
",2.145,0.598284856191,2.6261791840805153
"CCc1ccc(C[C@H](Cc2ccccc2)[NH2+]C)nc1
",1.991,0.844613530961,3.265011035422897
"O=C(NCc1cccnc1)[C@@H]1CCC[NH+](C2CCN(Cc3nccs3)CC2)C1
",1.1138,0.7726760497290001,4.137498142022418
"C[C@@H]1CCCN(C(=O)COc2ccc(C3SCCCS3)cc2)C1
",4.1926,0.781258209154,2.8312726946394617
"Cc1cc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2c(C)noc2n1
",4.96454,0.371793172307,2.4612918956005494
"C[C@H](NS(=O)(=O)/C=C/c1ccccc1)c1cccc(-n2cccn2)c1
",3.5236,0.72025628001,2.768406230172923
"c1coc(CCCNc2nc[nH+]c3c2CC[NH+](C[C@H]2CCOC2)CC3)c1
",0.5534,0.7236308465829999,5.1111654279512395
"Cc1ccccc1C(=O)NCCC(=O)N(C)Cc1cccs1
",2.83502,0.88448859831,1.941994821206608
"C[C@H](CCN1CCOCC1)NC(=O)Cc1ccc([N+](=O)[O-])cc1
",1.3643,0.611920498912,2.5043505362008847
"O=C([O-])CCCC[C@H](O)c1ccc(Cl)s1
",1.7452,0.785271263979,3.4061348764024504
"C[C@H](NC[C@H](c1cccs1)[NH+]1CCCC1)c1ccc(F)cn1
",2.3528,0.856320364012,4.477538363721674
"Cc1ccc(NC(=O)N[C@H]2C[C@@H]2C)cc1N1CCCS1(=O)=O
",2.06482,0.897510190246,3.1901281714139818
"COCc1cc(NC(=O)N2CC[C@H](CC(C)C)C2)ncn1
",2.5229,0.9038549164,2.9801028843111097
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccc(-c3nccs3)c2)o1
",3.52742,0.685090709453,2.8004632995120358
"CCOc1ccccc1N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",1.3411,0.8938937388249999,4.519486414034564
"Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)Nc2ccc(O)c(C(=O)[O-])c2)o1
",2.88422,0.274190438109,2.7254286203192852
"CCOc1cccc2sc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12
",2.9517,0.4721962885760001,2.403802165140858
"CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(C)o1)c1cccs1
",3.09422,0.8482196098029999,3.0602022193332754
"CC[C@H](C)N(C)C(=O)COc1ccc(C(C)=O)cc1OC
",2.5335,0.7237095043790001,2.446771416626253
"O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)ccc2O)cc1
",4.0241,0.5193832366960001,2.2288232838472815
"CC(C)Sc1ncnc2c1sc1[nH+]c(N3CCOCC3)c3c(c12)CCCC3
",3.8745,0.47658595628,3.6512278118867063
"Cn1ncnc1CCNCc1ccc(Cl)c(F)c1
",1.9399,0.8478812921719999,2.2973185934127294
"C[C@H](NC(=O)C[C@@H]1CCCCO1)c1cccc(N)c1
",2.4052,0.8191205881829999,2.7902296551876398
"Cc1ccc(C[NH+]2CCC(c3ccnn3C)CC2)c(C)c1
",1.99944,0.919551706453,3.7106605435090927
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCC[C@H]1CC(N)=O
",0.15452,0.519324828006,4.124948946888572
"CN(Cc1nc2c(s1)CCCC2)C(=O)NCCCCn1cnnc1
",2.2352,0.780626832174,2.8613846721218863
"CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Br)ccc1F
",1.4873,0.891397749131,2.6138521996441297
"Cc1nnc(SCSc2nnnn2-c2ccccc2)s1
",2.66412,0.526071945573,2.4901270079077342
"CC(C)C[C@H](C)N(C)C(=O)CN1C[C@H](C)OCC1(C)C
",2.3787,0.777338455774,3.669179544529905
"CC1CCC(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)CC1
",1.0413,0.728243422449,2.2904503694377483
"Cn1c(=O)c2c(nc(Nc3cccc(Cl)c3Cl)n2CC(=O)[O-])n(C)c1=O
",0.234,0.6910622875040001,2.8895716872658586
"Cc1cccnc1NC(=O)c1ccc(S(C)(=O)=O)cc1
",2.04582,0.942596579829,1.7858539772096194
"Cc1ccc(NC(=O)Cn2nc(N3CCC[C@@H](C)C3)c3ccccc3c2=O)cc1
",3.5799199999999995,0.721227497274,2.5767885670467017
"CC(C)n1c(=O)oc2cc(S(=O)(=O)NC[C@@H]3C[C@H]4CC[C@@H]3C4)ccc21
",2.8899,0.8772730860089999,4.209704170264565
"C[NH+](C)[C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-]
",-1.0684,0.7528896825270001,3.7871896507574285
"NC(=O)CCNc1ccc(N)cc1
",0.5561,0.6018721749629999,1.8385859038549803
"C[C@H](Nc1cncc(C(=O)[O-])n1)C(N)=O
",-1.8742,0.635637481243,3.5525311897232754
"CC/[NH+]=C(\NCc1ccc(C)c(F)c1)NC[C@@H]1CCCO1
",0.44882,0.557167142272,3.5149705375053752
"CC(=O)Nc1nc([C@H]2CCCN2c2cc(C)ncn2)cs1
",2.54142,0.941500770071,3.0760243836592203
"CC[C@@H](N[C@@H]1CCN(c2cnn(C)c2)C1=O)c1ccc(OC)c(OC)c1
",2.2835,0.823917407703,3.2329356314042688
"O=c1[nH]nc([S@@](=O)Cc2cccc(F)c2)n1C[C@@H]1CCCO1
",1.1973,0.906897272587,3.4844736659194755
"C[C@H]1SCCN(C(=O)c2cccc3cc[nH]c23)[C@@H]1C
",3.1339,0.85538845948,3.45464247570046
"CC1(C)C[C@@H](NC(=O)CNC(=O)CI)C(C)(C)N1O
",0.6745,0.50145571013,3.572293615699764
"O=C1NCCN1c1cnccn1
",0.0062,0.65368504221,2.5424470559133323
"C[C@H]([NH2+]Cc1ccccc1OCC(F)(F)F)c1ccc(F)cn1
",2.9864,0.8193662763590001,3.5929784208162694
"CCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c2ccccc21
",4.841,0.4069495951030001,2.821713948246908
"O=C(CNc1ccccc1Cl)Nc1ccc(N2CCCC2)cn1
",3.3858,0.864784039491,1.9957687052356012
"Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)OCCCC(N)=O)c12
",2.75962,0.5336912922339999,2.304045506323513
"C[C@@H](c1ccoc1)N1CC([NH3+])C1
",0.2667,0.7030206036900001,4.146048828131391
"Cc1cc(C)n(-c2cncc(N[C@@H](CO)c3ccc(Cl)c(F)c3)n2)n1
",3.21714,0.718206720667,3.0949288125905072
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2c[nH]nc2-c2ccccc2F)C1
",1.3696,0.844451061496,3.331055186216881
"COc1ccc([C@H](O)[C@H](C)NC(=O)[C@@H]2CCC[NH+]2C2CCOCC2)cc1
",0.4596,0.7009529415189999,4.553132655550538
"C[C@H]1CCCN(c2cc(C3CC3)nc(N)n2)C1
",2.1725,0.8514760974719999,2.8286465758368387
"[NH3+][C@@H]1CCC[C@@H](n2ccnc2-c2cccs2)C1
",2.3372,0.8718391543089999,3.950089857606243
"CC(C)c1cc(C(=O)NCc2cccnc2OC2CCCC2)nn1C
",3.1899,0.862337582729,2.5603236088743664
"Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12
",4.4245,0.35230979018200004,2.8673972953981206
"CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1
",1.5198,0.455921220713,2.862537427354267
"O=C([O-])CCCCc1nc(-c2ccccc2)no1
",1.1993,0.7230236983030001,2.374598562086589
"COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(C(C)C)[nH]n1
",2.2732,0.87941099263,2.9417358749093765
"CC(=O)N1CCC(CCC(=O)Nc2ccnn2Cc2ccsc2)CC1
",2.9701,0.852718589625,2.447868543868952
"CN(Cc1cc(=O)c(O)co1)Cc1nnc(C2CC2)n1C
",0.9833,0.896083016862,2.830764044835352
"CCOc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1
",3.2239,0.5955994517700001,2.6932963226469635
"[NH3+][C@H](c1ccccc1Cl)[C@H]1CCO[C@]2(CCSC2)C1
",2.9253,0.903296137828,4.832355359079796
"CO/N=C/c1ccc(C(=O)N(C)[C@H](C)c2ccc([S@](C)=O)cc2)cc1
",3.2375,0.57898029791,3.2104224718085486
"Cc1cc2c(c(=O)n1Cc1ccccc1)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2
",4.0766,0.687645218276,2.8249259661741686
"Cc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)n2)cc1
",3.76522,0.8204730228820001,3.391622213180195
"N#Cc1cc(C(F)(F)F)ccc1Oc1cc(F)ccc1N
",4.09068,0.645383484556,2.2397658876386477
"CCC(C)(C)c1ccc(O[C@H](F)C(=O)[O-])cc1
",1.7985,0.792372467252,3.208871191221453
"CC(C)(C)c1cnc(CN2CCN(c3ccc(C#N)cn3)CC2)o1
",2.56098,0.8618508407369999,2.5094642519538186
"C[C@@](N)(C(=O)OCc1ccc(Cl)cc1)C(F)(F)F
",2.6629,0.8634817613770001,2.763431426534842
"CCCNc1ncnc(Nc2cccc3ccc(C)nc23)c1[N+](=O)[O-]
",3.80692,0.5038709416830001,2.404614833143057
"Cc1ccc(O[C@@H](C)C(=O)NNC(=S)Nc2cc(C)ccc2F)cc1
",3.22764,0.567512971235,2.4576151766612178
"Cc1c(-c2nn3c(CC(C)C)nnc3s2)cnn1Cc1ccccc1
",3.60452,0.536554569728,2.5612339284843357
"CCCc1ccc(Nc2ccc(C(=O)[O-])cn2)cc1
",2.1412,0.891770152851,2.2936386871142598
"CCCSC1=NC(=O)[C@@H]2C(=N1)N=C(C)/C(=C(\[O-])OCC)[C@@H]2c1ccc(C(C)C)cc1
",4.0306,0.619629589919,4.315410227873663
"CC/[NH+]=C(/NCC1CC1)N[C@H]1C[C@@H]1c1ccccc1F
",0.7273,0.557143875354,3.970839961845384
"[NH3+]C1CCC(=C2CCOC3(CCCCC3)C2)CC1
",2.9808,0.652759319688,4.285620383703726
"C[C@@H]1CC(C(=O)Nc2ccc3c(c2)C[NH+](C)C3)C[C@@H](C)O1
",1.357,0.87245435849,4.381832813118344
"CCCCN(C)C(=O)N[C@@H](c1ccccn1)c1ccccc1OC
",3.6211,0.823128997281,2.6532044269455746
"Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCCN3CCOCC3)ccc12
",4.13282,0.580501767382,2.220980194235312
"CC1=CC(C)(C)N(C(=O)C[NH2+]CCc2ccccc2)c2cc(C)ccc21
",3.32962,0.811201096568,3.1480197950484867
"COc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)c(C)c1
",3.23932,0.7549618584510001,1.7970328039900174
"Cc1ccc(C(=O)NC2CC[NH+](CCC(=O)NC(N)=O)CC2)o1
",-1.04988,0.581124860432,3.6209710229738334
"CC(C)[C@@H](NC(=O)N[C@@H]1CC(=O)N(C2CC2)C1)c1nnc2ccccn12
",1.4889,0.857266157958,3.3719282552188097
"Cc1cc(C(=O)N2CCOC[C@H](Oc3cnccn3)C2)no1
",0.69302,0.83813918433,3.0956783511830386
"Cc1cc(C)n(C[C@H]2CN(Cc3cccc4c3OCCO4)CCO2)n1
",2.17214,0.854270222675,2.9806921363899934
"O=C([O-])c1cc(S[C@H]2CCO[C@@]3(CCOC3)C2)cs1
",1.5418,0.855042372338,5.005094171328444
"CCCN1C(=O)C2(CCCCC2)NC12CCN(C(=O)CC(C)(C)C)CC2
",3.286,0.822808179563,3.702328149844732
"CCCc1nnc(N[C@@H](CO)c2ccc(F)cc2)o1
",2.3067,0.839555668193,2.817700732392593
"CCCC(=O)N1CCCC[C@@H]1C(=O)NCc1n[nH]c(=S)n1C(C)C
",2.3189900000000003,0.770076062032,3.052977133650635
"Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)Cn1ccc2ccc(Cl)cc21
",2.3574200000000003,0.617033518927,2.5242133923275283
"CCOc1cccc(C(=O)Cc2[nH+]ccn2C)c1
",1.6633,0.7582414014509999,3.2277339780281133
"C[C@@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1cccnc1
",2.6497,0.574495111118,2.675649230714505
"Cc1ccc([C@@H](C)[NH2+]CCCc2nc[nH]n2)cc1F
",1.50942,0.78356915735,4.340726373418234
"CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)NCc1ccon1
",1.7085,0.911926081974,3.3607184214931767
"C/C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1
",3.6514,0.501529819302,3.6249576993851296
"CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)CCc1cccn1C
",2.5567,0.839594886767,3.2611607272452465
"Cc1cc([C@H](C)NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c(C)o1
",3.63564,0.849118568131,2.7517683040124417
"Cn1c(=O)c2c(ncn2CC(=O)NCc2ccc(Cl)nc2)n(C)c1=O
",-0.2015,0.668425264206,2.4070933766448714
"COc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccco2)c1
",3.3778,0.6256797731600001,3.988784345879491
"C#CC[NH+](Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F)C1CCCCC1
",1.8248,0.7215015570350001,4.0453762436248635
"N#C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2N)CCO1
",1.65218,0.8063793929899999,3.2251118735377617
"CC(C)CC(=O)N[C@@H](C(=O)NC[C@@H]1CCC[C@@H]1O)c1ccccc1
",2.1672,0.7182368086830001,3.1115229871605385
"C[C@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)c1cc(F)ccc1F
",3.449,0.831123171305,2.98138458720106
"Cc1cc(F)cc(Nc2ccc(C(N)=O)cc2N)c1
",2.55882,0.7392824731219999,2.0574036772523283
"C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1C1CC1
",3.3324800000000003,0.598494949591,2.8234571642388584
"Cc1cccc(O[C@@H](C)CNC(=O)c2cccc(F)c2Cl)c1
",3.98482,0.8725199895290001,2.4813452175134305
"Cc1ccc(C)n1NC(=O)CC1([NH3+])CCC1
",0.7297399999999999,0.791151659371,3.5309280817884034
"Cc1noc(C)c1C[NH2+][C@@H](C)C[C@@H](O)c1cccs1
",1.92854,0.855136207966,4.223351232352613
"CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1
",1.55382,0.8095711335770001,2.8078335622731867
"C=C(C)COc1ccc(C(=O)Nc2cccc(N(C)C(C)=O)c2)cc1
",3.8765,0.787098922905,2.0469830087518943
"CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2ccc(OC)cc2)cc1
",3.2618,0.595119332761,2.3939573234377693
"CCO[C@@H]1CCCN(C(=O)Nc2ccccc2CN2C[C@@H](C)O[C@H](C)C2)C1
",3.3286,0.842185528088,3.244235000779637
"Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2F)c1C
",3.1490400000000003,0.7005918520759999,2.0463816803803265
"O=C(c1cccs1)N1CC[NH+](C2CC[NH+](Cc3ccccc3)CC2)CC1
",0.3363,0.815426589477,4.19561949945367
"COc1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(C)cc23)cc1
",3.77322,0.8874476181919999,3.8232013917204863
"COc1ccc(S(=O)(=O)N(C)C[C@H](C)c2ccccc2)c([N+](=O)[O-])c1
",3.0276,0.550236856817,2.6414993297204354
"Cc1ccc(S(=O)(=O)[N-]/N=C(\c2ccccc2)c2ccc(N(C)C)cc2)cc1
",4.57602,0.435589987447,2.7301306215857406
"CCC(CC)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCNC(=O)C2)[C@@H]3C1=O
",-0.0846,0.743438542744,5.292720665788484
"NC(=O)[C@H](NCCc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1
",3.4912,0.826261909157,2.534661989266267
"COc1ccc(OC)c([C@H]2SCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
",3.7935,0.741955188238,2.6342830983047936
"Cc1ccc(NC(=O)COC(=O)c2ccccc2[S@@](C)=O)cc1C
",2.8363400000000003,0.840042258297,2.4845988119723152
"CNC(=O)c1ccc(CN(C)C(=O)[C@@H](O)c2ccccc2)cc1
",1.7382,0.8900516737299999,2.3520752958162685
"O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1c(F)cccc1Cl
",3.9119,0.752749180144,2.448101785627191
"Cc1nc(C)c(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)s1
",3.0162400000000003,0.933014340637,2.511307746787434
"COc1cc(Cl)cc(CN2CCN(c3ncccc3C#N)CC2)c1OC
",2.94608,0.796343034483,2.2886937306279016
"CN(C[C@@H]1CCC[NH+]1C)C1(C[NH3+])CCS(=O)(=O)CC1
",-2.2154,0.654298037075,5.621398491479553
"COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)c1
",2.58542,0.564209394184,3.140594572930244
"O=C(NN1Cc2ccccc2C1)c1c[nH]c(=S)n1-c1ccccc1
",3.19549,0.7116672002050001,2.5508629138801275
"CCOc1ncccc1C(=O)Nc1cc(Cl)c(Cl)cn1
",3.4344,0.919594901334,2.2111457404463835
"O=C(OC[C@@H]1CC=CCC1)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",3.7165,0.588023485737,2.8268772589277185
"Cc1nc(C(C)C)sc1C(=O)NCc1ccc2nonc2c1
",3.0411200000000003,0.790836572377,2.4937863844820427
"CC[C@@H](NC(=O)C(=O)Nc1cccc(N(C)CC)c1)c1ccc(C)cc1
",3.65712,0.758563481754,2.6061998680753278
"COc1ccc(Cl)cc1C(=O)N(Cc1cccc2[nH]ccc12)C1CC1
",4.6347,0.6932395151899999,2.17666033693504
"N#Cc1cc(Cl)nc(NNC(=O)c2cc(C3CC3)[nH]n2)c1
",1.96408,0.59428876611,2.8711836465077902
"O=C(Nc1ccncc1)c1cn(C2C[NH2+]C2)nn1
",-0.9565,0.764971885058,3.249329331317359
"C[C@H](c1ccc(F)c(F)c1)[NH+](C)CC(=O)Nc1ccccc1Cl
",2.8326,0.8566612007690001,3.589549422365893
"CC[C@@H](C(=O)N(C)CCCc1cnn(C)c1)n1cccn1
",1.6589,0.785143343882,3.1648035362015925
"Nc1ccccc1-c1noc(-c2ccc(F)c(F)c2F)n1
",3.4031,0.568645561688,2.256867349245727
"Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(F)cc1F
",3.05042,0.934361937524,3.426141107410372
"CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(OC)cc(OC)c2)nc1[O-]
",2.1846400000000004,0.68114766089,2.8085289599827643
"Cc1ccc(C(=O)N2CCC(Cc3nnc(-c4ccccc4)o3)CC2)cc1C
",4.44834,0.646801729878,2.103583613038729
"O=C([O-])c1ccc(Nc2cc(-c3cccnc3)ncn2)cc1
",1.6457,0.7921507623399999,2.474556770648295
"O=C([O-])C(O)(C(=O)[O-])C(=O)[O-]
",-6.0328,0.347275678402,4.790699152865278
"CC[C@@H](C)[NH+](C)C[C@@H]1CCCC(C)(C)[C@@H]1O
",1.4868,0.7558085077760001,5.06845969014326
"Cc1cc(N2CCSCC2)ccc1NC(=O)CCOC1CCOCC1
",3.07242,0.830608348815,2.4418588231102567
"C[C@@H](CNC(=O)N1C[C@H]2CCCC[C@@H]2C1)N1CCOCC1
",1.5387,0.8668252330220001,3.2960500144776965
"C[C@@]1(c2ccc(C(=O)Nc3nc(C4CC4)cs3)cc2)NC(=O)NC1=O
",2.3274,0.7330211368970001,2.9298806807223747
"[NH3+]CC#Cc1cnccc1C(=O)NCCC[NH+]1CCCC1
",-1.5264,0.481380360916,4.348181577557011
"NNC(=O)c1cc(Cl)cc(Cc2ccccc2)c1O
",2.2399,0.458234876683,2.0086843571674784
"CCOCCN(C)C(=O)c1cnn(-c2ccccn2)c1CC
",1.9382,0.7376004109309999,2.414267029643332
"CS[C@H]1CCC[C@H](NC(=O)Nc2ccnn2Cc2ccccn2)C1
",3.1221,0.861807995879,3.3222952006348265
"CCn1ccnc1CN1CCC[C@H](C(=O)c2ccc3cc(OC)ccc3c2)C1
",4.1597,0.5819187139140001,2.7395123249837323
"CC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(C(=O)[O-])cc1
",1.4492,0.8100028056749999,2.9136732331172777
"Cc1ccccc1NC(=O)CN[C@H](C)c1ccc(Br)cc1
",4.0468199999999985,0.8257473133769999,2.145419181573171
"Oc1cccc(CN(C[C@H](O)c2ccccc2F)C2CCC(O)CC2)c1
",3.3704,0.725775620265,2.8248901487406077
"CC(C)N1C(=O)C[C@@H](NC(=O)C2(c3ccccc3F)CC2)C1=O
",1.5094,0.8640725476200001,2.9580331664738377
"Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc1C
",3.41506,0.777423065679,2.2513125242697374
"CCc1cnc(CN(C)C(=O)c2cccnc2N2CCOCC2)s1
",2.2093,0.833012339866,2.5529003625184465
"C=CCn1c(SC2CCCC2)nnc1-c1cccnc1
",3.5608,0.769276140693,2.473056342979442
"OCC1(CSCc2ccc(F)cc2F)COC1
",2.2069,0.8823353450239999,2.6995824574543055
"C[NH+]1CCC(NC2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1
",0.0841,0.8237351014309999,3.7713202122048815
"COC(=O)[C@@H]1CCN(C(=O)NC(=O)COCC(=O)[O-])C1
",-2.516,0.5842995170499999,3.2255778406697706
"CC(=O)c1cnc(N[C@H](c2[nH+]ccn2C)C(C)C)nc1C
",1.94942,0.8581804308509999,4.14293454560254
"C[C@H](CCCO)NC(=O)N1CCCC[C@@H]1c1[nH]cc[nH+]1
",1.2264,0.767350532953,4.252116075205707
"CC[C@@H](C)[C@H](O)CNC(=O)C(=O)Nc1ccnn1C(C)(C)C
",1.0998,0.718906614526,3.4984753332176965
"O[C@H](CO[C@H]1CCCc2ccccc21)CSc1nnnn1C1CC1
",2.5552,0.775356600075,3.3383250907447164
"O=C1CCCN1CCCN1C[C@H](O)C[NH+](Cc2ccc3c(c2)CCO3)CC1=O
",-0.778,0.701469927069,4.251346375983904
"C[C@H](O)c1ccccc1NCc1cc(C#N)cs1
",3.2851800000000004,0.8693975560189999,2.82069044261263
"C[C@H](NC(=O)c1c[nH]c2cccc(F)c12)C(=O)N1CCc2ccccc21
",3.0146,0.753653206908,2.7482292339796928
"Cc1nc(C2CC[NH+](Cc3ccc(C)c(F)c3)CC2)n[nH]1
",1.52314,0.908317995525,3.785270543509092
"CC[C@H](C)n1ccc(C[C@@H]([NH3+])c2ncc(Cl)cc2Cl)n1
",3.0816,0.910563983672,3.981024945282998
"Cc1ccc(OC[C@H]2COc3ccccc32)c(C[NH3+])n1
",1.68692,0.92763112517,3.413787036072069
"CC(=O)Nc1cccc(C(=O)N(C)[C@@H](C)c2ccc(F)cc2)c1
",3.6173,0.912864217669,2.2689813054316548
"C=CCN(CC1CCCCC1)C(=O)c1cccc(OC)c1OC
",3.9123,0.691931302606,2.223824270015255
"Cc1nc(N(C)C)ncc1C(=O)N[C@H](C)c1ccccc1-n1cccn1
",2.52772,0.763936973376,2.9126539513208485
"Cc1nn2c(C)nnc2c2nn(-c3cccc(Cl)c3)c(C)c12
",3.04186,0.535683996105,2.5838020172363847
"COc1cccc(CN(C[C@H]2CC(c3ccc(F)cc3)=NO2)C(=O)c2cccc(F)c2)c1
",4.809,0.51080663969,2.7317477564591077
"Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1noc2c1C[C@@H](C)CC2
",3.91334,0.736300711265,2.8781479138762616
"Cn1cc(CN2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c(=O)n(C)c1=O
",-1.0269,0.80920550134,5.402966791730169
"C[C@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Cl)cn1
",3.9857,0.5239687363600001,3.118160698034842
"COc1ccccc1NC(=O)CSc1nc2c(C)cccc2cc1C
",4.5910400000000005,0.652277955742,2.046746360770358
"Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1
",1.73968,0.8497335631290001,3.0722995344601163
"CC(C)[C@@H](C)NC(=O)C[S@@](=O)Cc1nc(-c2ccco2)no1
",1.739,0.8386685801780001,3.495441311388761
"C[C@@H](Oc1cc(Cl)cc(Cl)c1)C(=O)N(C)CCc1ccccn1
",3.8568,0.7669220922519999,2.672336834277809
"Cc1cccc2ncnc(N[C@@H](C)c3noc(Cc4ccccc4)n3)c12
",4.08512,0.5652098311129999,2.9010420745530587
"O=C(c1cnn2c(C(F)(F)F)cc(C3CC3)nc12)N1CCCC1
",2.8615,0.84700620906,2.4863565998969115
"Cc1csc(CS[C@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)n1
",3.87322,0.8443978776559999,2.8452703230699115
"Cc1cccc(OC[C@@H](O)CNC(=O)Nc2cc(C(C)(C)C)on2)c1
",2.84192,0.7412077547120001,2.8041141733167367
"Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)cc2c1
",3.44612,0.6555219847420001,2.529205707039768
"CSc1ccc([C@@H]2OCCC[C@@H]2CCl)cc1
",4.115,0.572012589153,3.1719401123180324
"CC(=O)c1cccc(NC(=O)NCc2nc(-c3ccncc3)n[nH]2)c1
",2.391,0.619529118697,2.252507005407411
"C[C@@H](CNC(=O)N[C@@H](C)C1CCC1)c1nc(-c2ccccc2)no1
",3.3279,0.836776870847,3.025348432696882
"CCC(C)(C)NC(=O)[C@H](C)O/N=C(/N)CN1CCc2ccccc21
",2.0312,0.456954239174,3.1470218888953907
"CC[S@](=O)[C@@H](C)c1nc(-c2ccc(C)c(F)c2)no1
",3.01372,0.8554199051770001,3.4649372488760024
"Cc1ccn(Cc2coc(-c3ccc(F)cc3)n2)c(=O)c1
",2.99912,0.734842231883,2.252039774278323
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(NCc3ccccc3)nn2)CC1
",4.0699,0.623096792483,2.1703124112922563
"C[C@@H]1C[C@@H]1C(=O)NNC(=O)CN1CCCc2ccccc21
",1.2426,0.832139544085,2.877176309496422
"ClCc1ccc(-c2ncccn2)cc1
",2.8824,0.697883840563,1.867748503140545
"Cc1nn(C)c(=O)c(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1C
",1.61684,0.933076020663,2.7767127979863004
"Cc1n[nH]c(SCCC(=O)NCC2(c3cccc(F)c3)CC2)n1
",2.58242,0.7617943021420001,2.819726518535964
"N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1
",4.98588,0.533595186514,2.5280810588314377
"O=S(=O)(NCCc1ncc2ccccn12)c1ccc(Cl)c(Cl)c1
",3.1621,0.7400038120810001,2.394579299601053
"Cc1ccc(N)c(Cc2nc(-c3ccccc3)cs2)c1
",4.2915199999999984,0.696898811311,2.0068616839856013
"COc1cccc(F)c1[C@H](C)NC(=O)N(C)Cc1ccncc1
",3.1319,0.909287996885,2.6389632765855
"Cn1cnc(S(=O)(=O)NCc2ccc(Cn3ccnc3)cc2)c1
",1.1434,0.7436784803899998,2.4345999128339724
"Cc1cc(Br)cc(C)c1NC(=O)N1CC[NH+](CC(C)C)CC1
",2.45434,0.8435753116789999,3.5752825879559875
"C[C@@H](c1ccccc1F)N(C)C(=O)CCN1C(=O)CCc2ccccc21
",3.7146,0.7980223983429999,2.649958271658045
"COc1ccc([C@@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)c(OC)c1OC
",-1.5214,0.761959814246,4.109410547212815
"O=C(NCCC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21)c1cccc(F)c1
",2.9555,0.762243978336,3.915613168765496
"CCC[C@@H]1CC[C@H]([NH3+])[C@H](Cc2nc(C)cs2)C1
",2.82092,0.874561456118,4.232728492910043
"O=C(Cc1cnc(-c2ccccc2F)s1)Nc1ccc(Cn2cncn2)cc1
",3.7702,0.525215791936,2.321024054981612
"COc1ccc([C@H](C)N[C@@H](C)[C@H](O)c2ccc(F)c(F)c2)c(OC)c1
",3.7547,0.7743037752420001,3.1505397309565364
"CCc1nc(-c2cncn2C2CC2)c(N)n1N
",0.9399,0.782156015613,3.0309238649829466
"Cc1cccc(NC(=O)C(=O)NCc2ccc(Cn3ccccc3=O)cc2)c1
",2.45992,0.672118156663,2.002359467739586
"CC[NH+](Cc1nc(Cc2ccccc2)no1)C1CC1
",1.2276,0.857344314535,3.762427818639681
"CC1=NN(c2ccc(C(=O)N(CCc3cccc(F)c3)C3CC3)cc2)CC1
",4.259,0.73571288209,2.442732954845015
"Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(C(F)(F)F)c3)n2)cc1
",4.84872,0.445072881971,2.3706077271803814
"C[C@H]1CN(c2ccc(C[NH2+]Cc3ccc4c(c3)CCO4)cn2)C[C@@H](C)O1
",1.8937,0.896472686971,3.9172411053103184
"CCn1c(S)nnc1COc1ccc(Cl)c(C)c1
",3.12752,0.8649883866310001,2.3150252721457605
"CC(C)(C)NC(=O)C(=O)NCC[NH+]1CCC(c2ccsc2)CC1
",0.5413,0.715706600156,3.8346669364353727
"CCN(C(=O)C[C@H]1CCCO1)c1ccc(C)cc1C
",3.2254400000000003,0.8195779111020001,2.6726986037036724
"CCn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc(Br)ccc21
",2.7266,0.7245821754620001,3.0553777184672386
"CCCNC(=O)[C@@H](C)N[C@@H](C)c1cc(F)cc(F)c1
",2.5301,0.8323638028470001,2.8397507713264023
"Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccc(F)cc3)cc12
",4.37282,0.5232092417890001,3.00006420106695
"Cn1nccc1CNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C
",-0.7043,0.714457439411,2.476669167626381
"Cc1cc(C)cc(CCNC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)c1
",2.96516,0.8889942146200002,2.506394979000982
"OCC1([NH2+][C@@H]2CCOC3(CCSCC3)C2)CCCCC1
",1.6898,0.840332290131,5.106295340098473
"C[C@@H]1COC2(CCN(C(=O)N[C@@H](c3nccs3)C3CC3)CC2)O1
",2.5312,0.918978119725,4.122588357421117
"COc1ccc(C#CCO)c(CSC[C@@H](C)CO)c1
",1.9006,0.786290180734,3.0680062960113643
"CC(=O)N[C@@H](CC(=O)NCCc1nc(C)no1)c1c(F)cccc1F
",1.5824200000000002,0.7956169780679999,2.953403805423761
"Cc1cc(NC(=O)C(=O)N[C@@H](c2ccccc2C)C(C)C)n(C)n1
",2.48894,0.845902124646,2.84095930686204
"C[C@@]1(CO)CCCN(C(=O)C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",0.4673,0.6696620615919999,4.086025236553583
"CO[C@H]1CCCC[C@@H]1[NH2+][C@H](CO)C(C)C
",0.5243,0.7177390934160001,4.7106056771529525
"Cc1cc(OCC(=O)Nc2nonc2-c2ccc(Cl)cc2)ccc1Cl
",4.36932,0.68340718433,2.1463606619621243
"O=C([O-])[C@@H]1CC(=O)N(CCCCc2ccccn2)C1
",0.0027,0.69513733008,3.0427007323925945
"O=C(NCc1ccc(Cn2ccnc2)cc1)NCc1ccc2c(c1)OCO2
",2.6595,0.702319440452,2.1728336541457125
"O=C(Nc1ccc(-n2cccn2)cc1)c1ccc2ccccc2c1
",4.2778,0.5884230956090001,1.7863634648784252
"Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)NC[C@@H](C)C[C@H](C)O
",3.77582,0.580833832104,2.7097615452960153
"COc1ccccc1[C@@H](Nc1ncc([N+](=O)[O-])cc1C)c1ccccn1
",3.90332,0.517779482405,2.818842747493207
"Cc1ccc(C[NH2+]C[C@@]2(O)CCCN(CC3CCCCC3)C2=O)s1
",2.05372,0.8278561290019999,3.81349975450804
"CC(C)CNC(=O)NC(=O)Cn1nnc2ccccc2c1=O
",0.2733,0.8632105934700001,2.1068560179685982
"C#Cc1cccc(NC(=O)N(C)Cc2csc(Br)c2)c1
",4.1558,0.797578968345,2.4646737624244044
"CC1(COc2cccc(CN(C(=O)c3cccc(Cl)c3)C3CCCC3)c2)COC1
",5.3403,0.5938106548600001,2.4121029196676584
"O=C(CCSc1ccc2c(c1)OCCCO2)NCc1ccccc1
",3.6465,0.7921351955979999,2.0392761409347635
"N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12
",4.52348,0.485024421204,4.141674752426988
"CCn1nccc1[C@@H](C)[NH2+]Cc1cc(C(F)(F)F)n(CC)n1
",1.9628,0.890484755871,4.133723351183038
"O=C(CCc1ccc(F)c(F)c1)NC[C@H](O)c1ccccc1Cl
",3.4006,0.830239526281,2.4212606323547305
"CC(C)[C@H]1C[NH2+][C@@](C)(C2CC2)CN1Cc1ccc(O)cc1
",1.9645,0.894289538126,4.058722917418015
"Cn1cnnc1-c1ccc(NC(=O)c2ccncc2)cc1
",2.1294,0.799753113383,2.008463040356508
"CCc1cc(NC(=O)C2CC2)ccc1OC(C)C
",3.3847,0.848915244934,1.846479790199135
"CC(=O)Nc1cc(NC(=O)N[C@@H]2CC=CCC2)ccc1Cl
",3.5286,0.730249412721,2.661660120295465
"CC[C@@H]1CCCC[C@@H]1NC(=O)NCCCN1CCOCC1
",1.9767,0.741099419004,2.9039890651764177
"C[C@H]1C[NH+]2CCC[C@@H]2CN1CCCC[C@@H](C)O
",0.2889,0.693154128565,5.165373126305814
"CN(C(=O)c1cccc2c1OCCO2)c1cccc2ncccc12
",3.2826,0.714633113912,2.290341595198809
"C[C@@H]1CC[C@H](CCC(=O)N2CCc3c(sc(N)c3C#N)C2)O1
",2.43438,0.927563798796,3.5892319431261406
"O=C(NCc1nnc2n1CCC2)Nc1nnc(C2CC2)s1
",1.2749,0.896589037015,2.594961148805435
"CC(=O)Nc1cc(NC(=O)NCCCC[NH+]2CCCC2)ccc1C
",1.5338200000000002,0.5768242950119999,3.2529233017275754
"O=C(C1c2ccccc2Oc2ccccc21)N1CCc2ccc(O)cc2C1
",4.2147,0.681308684613,2.3457545889071554
"COc1ccccc1NC(=O)N1CCC([C@H](O)c2ccccc2)CC1
",3.6727,0.868375069815,2.379421614788308
"CCN[C@]1(C#N)CC[C@H](N2CCO[C@H](C)C2)C1
",1.1314799999999998,0.809469235975,3.9593534929100422
"CC(C)COC(=O)c1cc(=O)c2ccccc2o1
",2.6058,0.778761463751,2.0284818875303774
"C[NH2+][C@@H]1CCC[C@@H]1CC[NH+]1CCC(C(F)(F)F)CC1
",0.5956,0.766477980329,5.659900143818506
"O=C(Cc1csc(-c2ccoc2)n1)N1CCc2ccccc21
",3.5349,0.725783261517,2.3882637122163413
"CCOC(=O)C1=C(N)N2CCN=C2N2N=Cc3ccccc3[C@H]12
",0.7958,0.830041242529,3.694907878858228
"COc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccccc3)S2)cc1
",2.6455,0.610509697778,2.7581148315739483
"C[C@H]1CC[C@@H]([NH2+][C@@H](C)[C@@H]2CN(C)CCO2)C1
",0.4575,0.774468959649,4.958762327505896
"CCCN(C(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1
",1.2694,0.675709651024,3.2870745434407587
"COc1ccc([C@H](O)[C@H](C)Nc2ncnc3ccc(C)cc23)cc1
",3.48082,0.735702343353,2.8663396091674684
"CCC[C@H](NC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccs1
",3.7613,0.615161455358,2.9272119142833213
"C[C@H](NC(=O)CCOc1ccccc1Cl)c1ccc(S(N)(=O)=O)cc1
",2.6337,0.765921927608,2.3539034709756006
"CCOC(=O)c1cccc(NC(=O)CCc2ccc(C)cc2)c1C
",4.05144,0.7854670190719999,1.7012980163895597
"C[C@H]1CN(C(=O)NCCNC(=O)c2ccccc2)C[C@H](c2ccccc2)O1
",2.588,0.79623357197,2.779353024585957
"CCCCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(C)c(C)c1)CC(=O)N2
",3.34344,0.3846581902970001,3.140245526824625
"COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccccc3)C(=O)[C@@H]12
",0.0669,0.630770035531,3.339622917418016
"N#Cc1cn[nH]c1NC(=O)c1c(Cl)cccc1Cl
",2.84048,0.881233228411,2.5316483490688384
"CNc1c(C(=O)NC[C@@H]2CCCO2)cccc1C(F)(F)F
",2.6559,0.895482603106,2.7350045162852155
"CC(C)=CC(=O)NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",0.2871,0.698490793786,4.5138570634442905
"CC1=C[C@@H]2[C@@H](C(C)C)C(=O)C[C@@H](C)[C@H]2C[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
",0.635,0.522890856053,4.83864603180482
"O=C(C/C=C/c1ccc(F)cc1)NCCc1ccccn1
",2.9829,0.8769034224169999,2.0985788032821078
"CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
",4.5341,0.654896371298,2.820426351776833
"CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc3cc(C)c4cccc(C)c4n23)cc1
",4.82124,0.355094884652,2.7815128179432644
"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)CC1
",0.113,0.7407395113519999,5.641194006177108
"Cc1ccc([C@@H]2C[C@H](C)CC[NH+]2C2C[C@H](C)O[C@H](C)C2)o1
",2.8999200000000003,0.899635790621,5.224043774923879
"CC(C)(C)C(=O)CNC(=O)c1cc(Cl)cc(Cl)c1
",3.3384,0.909830050767,2.07571035234216
"CN1C(=O)C(Sc2nnc(NC[C@H]3CCCO3)s2)=C2CCCC[C@@]21c1ccccc1Cl
",5.0701,0.60197191621,3.835426979368085
"COc1ccc([C@H]2C[C@@H]2C(=O)N2CCCC[C@@H]2c2nccs2)cc1
",4.009,0.81306496034,3.2218870776968664
"COc1ccc(NC(=O)CN(C)c2nc(-c3cccs3)nc3ccccc23)cc1
",4.4418,0.49234911675,2.1870462402025432
"COc1cccc(-c2nnc(NC(=O)C3CC3)o2)c1
",2.0937,0.913000894033,1.981356635832212
"COc1ccc(NC(=O)c2ccc(Br)cc2Cl)cc1N1CCCC1=O
",4.4902,0.753748505937,2.028747280132686
"C[C@H]1OCC[C@H]1C(=O)NC1(c2cccc(Br)c2)CCC1
",3.3695,0.900167388498,3.440810060168113
"CCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1
",0.95988,0.862405000259,2.3671366567611454
"N#Cc1csc(C(=O)Nc2cccc3ccccc23)c1
",4.02528,0.74160468762,2.0671258749670347
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",2.4376,0.674431297559,3.3462456134621954
"C=CC[NH+](CC=C)CC(=O)Nc1cc(F)ccc1F
",1.1602,0.723192460293,3.63788888435292
"C[NH+](C)[C@@H](CNC(=O)NCc1cn2ccccc2n1)c1ccco1
",0.6123,0.632128840867,3.7568208247421535
"COc1ccc(-c2csc(NC(=O)[C@H](C)N3CCO[C@@H](C)C3)n2)cc1
",2.8664,0.880433261159,2.8475437210430883
"CCc1ccsc1C(=O)NCCCN1C[C@@H](C)O[C@H](C)C1
",2.5396,0.819644892495,3.075199777553788
"C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
",4.884,0.319518783202,2.830196123634181
"COc1cccc([C@@H](CO)NC(=O)N[C@@H](C)c2ccccc2Cl)c1
",3.4424,0.732785980762,2.7192615447384827
"CC(C)CCC(=O)NCC(=O)N1CCC[C@H](C(=O)N(C)C)C1
",0.8656,0.8032731915670001,2.654227471130888
"CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2Cl)C1C(=O)OC(C)C
",5.1091,0.650107696078,3.325430207045226
"CC1=CC[C@@H]2C(=O)N(c3cc(C)ccc3O)C(=O)[C@@H]2C1
",2.54632,0.629343601554,3.1378042459822986
"CC(C)C[NH+]1CC[C@H](S)C[C@H]1C
",1.008,0.604621458326,5.82249481863117
"CCn1c(CC2CC[NH+](Cc3cn[nH]c3C(=O)[O-])CC2)nn(C)c1=O
",-2.2741,0.64780851267,4.364603324088732
"CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O
",4.9648,0.393963355868,3.9839131839740265
"Cc1c([C@@H]2CCC[NH+]2C[C@H]2CC=CCC2)cnn1C
",1.80462,0.828518822123,4.997327253195403
"COC(C)(C)C[C@@H](C)NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",2.72362,0.828269463805,2.8262989977393453
"C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)[C@@H]1CCCn2ccnc21
",2.7175,0.85195652061,3.87652712034079
"CC(=O)N1CCOCCOCCOCC1
",-0.1017,0.585713319641,2.565092003676764
"CCC1(CC)CC[NH+](CC[NH2+]C)C1
",-0.7254,0.5903238817759999,6.016465897851263
"Cc1ccsc1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
",2.2892200000000003,0.902150284308,2.688102475982337
"C[C@@H](CCCO)NC(=O)N[C@H](C)c1nc(-c2cccc(F)c2)no1
",2.3969,0.720959421999,3.0591598225800443
"O=[N+]([O-])c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21
",3.7478,0.436978912712,4.279930382421243
"CC[NH2+][C@@H](CC)[C@@H]1CCC[C@@H]1C
",1.7845,0.666961357168,4.870340710239562
"CCC[C@H](Cc1ccc2nccnc2n1)[NH2+]C
",0.9292,0.844901078809,3.919763059353322
"OCC1(C[NH+]2CCC[C@@H]2CN2CCOCC2)COC1
",-1.6252,0.668714430633,4.721717533975518
"CC(C)C[NH2+]Cc1cncc(N(C)c2ccccc2F)n1
",2.103,0.889159255832,3.4452897742783235
"C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1
",1.408,0.680429986157,3.3560404171396185
"CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NCCOC)C12CCCCC2
",3.49,0.760553854909,3.8470303247173976
"CC[C@H](CC[NH3+])CCc1nc(-c2ncc[nH]2)no1
",1.0505,0.777860989175,3.893818792769261
"CCC(CC)C(=O)Nc1ccc(S(C)(=O)=O)cc1
",2.4648,0.892191260231,1.839129849068838
"Cc1noc(C)c1[C@@H](C)C[NH2+][C@H]1CCc2[nH]c3ccccc3c2C1
",2.9971400000000004,0.7669425454979999,4.182028119889484
"C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)N1CCC[C@H](O)C1
",0.9422,0.808308928987,3.1937786747377306
"CC1=C([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)[C@H](C)N=N1
",2.7959,0.923318621197,3.5657091143420203
"O=C(Nc1ccc(Oc2cccc(F)c2)cc1)N[C@H]1CCS(=O)(=O)C1
",2.9266,0.86590841731,2.510819312513119
"C[C@H](NC(=O)c1cc(F)ccc1O)[C@H](C)N1CCOCC1
",1.3703,0.8902377801770001,2.9972767635718616
"C[C@H]1CC[C@@H](C(C)(C)[C@@H]2CCO[C@]3(CCOC3)C2)[C@H](Br)C1
",4.798,0.630743205867,5.069537340513757
"C[C@H](CC(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1)n1cncn1
",1.1979,0.802199540193,3.746360435812965
"O=C1CCCN1[C@H]1CCC[NH+](Cc2ccc(-c3ccccc3)o2)C1
",2.1163,0.938541038134,4.0030256138835485
"COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)c1
",2.9902,0.382550661528,2.9092742106317626
"COc1cc([C@H]2CC(=O)N=C3C2=C([O-])OC3(C)C)cc(OC)c1O
",1.245,0.904343535803,3.725570904495177
"N#CC(C#N)=CNc1cccc(CS(=O)(=O)C2CCCCC2)c1
",3.27706,0.8225922519910001,2.792204625044839
"COc1ccc(C(=O)[C@H]2CCCN(c3cc(OC)nc(N)n3)C2)c(OC)c1
",2.1839,0.7727976473370001,2.8014851056318744
"Cc1nn(C)c2c1nc(CCl)n2CCc1ccccn1
",2.45472,0.692977586821,2.7514744998448784
"CC[NH2+]C[C@H](Cc1ccc(O)cc1)Cc1ccccc1Cl
",3.0303,0.8014388364309999,3.263219768274605
"Cc1nc(N)ncc1C(=O)N1CCC[C@](C)(C(=O)NC2CCCC2)C1
",1.66832,0.874695968635,3.0119765048982003
"O=C(CSc1nnnn1-c1ccccc1)Nc1ccc2c(c1)OCCO2
",2.1643,0.691523848598,2.0865427761769464
"O=c1c2ccccc2nc(SCCOc2cccc(Cl)c2)n1-c1cccnc1
",4.6052,0.252641936926,2.151967582186113
"COc1ccccc1C1(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)CC1
",3.6646,0.843052800696,2.3441506800083296
"CN(C[C@H]1CC[NH+](C)C1)c1ncncc1N
",-0.9704,0.7251536476620001,4.923353289575557
"C[C@@H](C1CC1)N(C)C(=O)N[C@@H](c1cc(F)ccc1F)C1CC1
",3.8558,0.852047997603,3.28175122226144
"Cc1cc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)no1
",4.79522,0.455465039427,2.4977550823304893
"NC(=O)c1cncc(N2CCC[C@H](c3[nH]cc(-c4ccccc4)[nH+]3)C2)n1
",1.7687,0.754632667227,3.7936981474275537
"Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c(Cl)c1
",3.93454,0.525406394644,2.0924314125405843
"C[C@](CO)(NC(=O)Nc1ccccc1-c1ccccc1)C1CC1
",3.6361,0.76880250238,2.6849363350174524
"CC[NH+]1CCC[C@](O)(C[NH+]2CCc3sccc3C2)C1
",-0.8812,0.691942639902,6.0045141063422545
"COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
",3.9853,0.7314763205529999,1.9952976007709518
"CCC(=O)OC[C@H](O)CN1CCOCC1
",-0.3673,0.6600903916749999,2.611104321591407
"CC[NH2+]C[C@H](C)S(=O)(=O)NCc1sccc1C
",0.44772,0.7757697442739999,4.14131012098734
"C/C=C(/C)C(=O)N1CSC[C@H]1C(=O)N1CCCC1
",1.4765,0.719270716008,3.1926886507574266
"O=c1c2ccccc2n2cnnc2n1Cc1ccco1
",1.6855,0.5579314050190001,2.4168620796156883
"CO[C@@H](C)c1noc(CCCCC[NH3+])n1
",0.7317,0.690451543775,3.8756405853276696
"CCOC[C@H]1CCN(C(=O)NCCc2nc(C(F)(F)F)cs2)C1
",2.7724,0.8524905376909999,3.0590382765855004
"C[C@@H]1CC(C(=O)N2CCCCc3ccccc32)C[C@@H](C)O1
",3.5595,0.771136810275,3.0252892038901633
"C=CCSc1nnc2c(n1)[nH]c1c(C)cccc12
",3.09262,0.570490371444,2.7226189762877726
"Cc1cccc(C[NH2+]Cc2ccc([N+](=O)[O-])c(F)c2)n1
",1.70092,0.6723050914380001,3.218945465721108
"Cc1c(C(=O)Sc2nc3ccccc3o2)oc2c1/C(=N/O)CC(C)(C)C2
",4.81242,0.378070079929,3.1285346527934816
"O=C(OC[C@@H]1CC(=O)N(C2CC2)C1)[C@H]1C[C@@]12CCCc1ccccc12
",2.8347,0.7871390842039999,4.077039295088566
"CC[C@H](C)CN(CC)C(=O)NC[C@@](C)(O)C(=O)[O-]
",-0.4351,0.6729313368459999,3.7917374977442235
"CCOC(=O)CNC(=O)c1ccc(C#N)c(C)n1
",0.5546,0.7996316151880001,2.2076439974204867
"C[C@@H]1CCCN(C(=O)c2nn(C)cc2[N+](=O)[O-])C1
",1.2004,0.591831369907,2.7958475392974584
"Cc1nnc2ccc(N[C@@H](C)[C@@H](OC3CCOCC3)c3ccccc3)nn12
",3.17002,0.711096210476,3.496229393397281
"CCOc1ccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)CC)cc1
",3.7061,0.7948316537540001,2.038928759040818
"Cc1noc(C)c1CSCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",3.54494,0.839626062474,3.882726044400149
"Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1I
",3.66412,0.728380570128,2.6717085621011543
"Cc1ccc([C@@H]2c3ccccc3CCN2C(=O)c2ccccc2F)cc1
",4.92202,0.617693811165,2.3399460988445564
"CC(=O)c1cccc(-n2nc(C)nc2C)c1
",2.0867400000000003,0.7235285240989999,2.0719582655581217
"NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2nnc3ccccn23)C1
",2.1204,0.559871222215,2.9189149468432944
"CC[C@H](Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)c(C)c1
",3.15974,0.465976906857,3.404826112098704
"N#C/C(=C/c1cc(F)c([O-])c(F)c1)C(=O)c1cccc(C#N)c1
",2.69996,0.493000643405,2.9756276850617454
"CC[C@H](C)NC(=O)N1CC[C@@H]([N+]2=CCCC2)C1
",1.4459,0.749590013676,4.166700819144704
"COC(=O)Nc1cccc(C(=O)NCc2ccc(C)cc2N(C)C)c1
",3.16932,0.863794036233,2.0249776575813243
"COc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
",2.4128,0.640003834292,1.824379333413395
"COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2CCCO2)cc1
",3.8112,0.6809420155789999,2.57871745318886
"COC(=O)c1cc(Br)cc(OCc2ncoc2C(C)C)c1
",3.9261,0.736235255894,2.6682460077000734
"Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@H](C)C(=O)[O-]
",1.88532,0.8696319779520001,3.0571269821821088
"CN(C)C(=O)c1ccc(F)c(NC(=O)NCC(C)(C)Cc2ccccc2)c1
",3.9179,0.7815533108380001,2.1687209722330323
"COCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
",3.58722,0.474042129274,2.5359996307144708
"O[C@@H]1CCC[C@@H](CNc2ncnc3ccc(F)cc23)C1
",2.7319,0.8994383879350001,2.9898606096186637
"COc1ccc(C(=O)CCC(=O)Nc2ccc(OC)cc2Cl)cc1
",3.9588,0.743443992747,1.725477120867172
"CS(=O)(=O)N1CCc2cc(C(=O)N[C@H](CC(N)=O)C3CC3)ccc21
",0.3925,0.7892922341769999,2.8892483009448795
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1cc(C(C)C)n(C)n1
",3.3402199999999995,0.898728794247,2.3460852586944303
"O=c1onc(-c2ccccn2)n1Cc1nnc(-c2ccccc2F)o1
",2.1357,0.563339868455,2.4942674637846505
"Cc1cc(F)ccc1Nc1nc(-c2ccccc2)cc2n[nH]c(=O)n12
",3.27572,0.592315502315,2.3910473900227966
"Cc1nnnn1-c1ccc(C(=O)NCc2ccc(F)cc2)cc1
",2.03982,0.8038245706029999,1.877359353393416
"CSc1ccccc1NC(=O)/C=C/C1=Cc2ccccc2OC1
",4.3792,0.641770008126,2.4624894859474256
"COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(C#N)cc2)ccc1C
",2.474,0.765793617131,2.062733362873475
"CCn1ncc2ccc(NC(=O)[C@@H]3[C@H](C=C(C)C)C3(C)C)cc21
",4.2331,0.824335649737,3.3055911806076512
"CCCC[NH+](C)CC1CCN(C(=O)N[C@@H](C)c2ccccc2)CC1
",2.484,0.78998799891,3.671670604642582
"CCN(CC)C(=O)CCC(=O)NCc1cccc(Cl)c1
",2.6048,0.8382800506270001,1.8541784527340948
"C[C@@H](SC1=NCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1
",3.6804,0.808825530698,2.8018082730994216
"C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
",2.8157,0.473802700302,2.7249237545499554
"O=C([C@H]1CCC[NH+]1Cc1ccccc1)N(CCC(F)(F)F)C1CCC1
",2.5674,0.831693313827,4.208258248206064
"COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OC)cc4OC)sc3nc2=O)cc1
",1.6755,0.456841151318,2.441236221084916
"Clc1cc(Br)ccc1C1CC1
",3.9799,0.661865119274,1.8616280286049225
"CCc1c(C)nc2n(c1=O)C[C@H](C(=O)NCCO)CS2
",-0.05548,0.7837262970000001,3.3251522928842228
"Cc1ccc(OCc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1
",4.44032,0.653655960382,1.9080027036555711
"C[C@H](NC(=O)COC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1
",1.8171,0.6777479215180001,2.3951634982918453
"CCC[NH+]1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1
",2.8219,0.596766633334,3.971533795945568
"Cc1nnc(-c2cccc(C(=O)Nc3nn(-c4ccccc4Cl)cc3C)c2)o1
",4.44484,0.529515749243,2.424795236970356
"Cc1nc([C@@H]2CCCN2Cc2[nH+]ccn2C)no1
",0.86772,0.820770824553,4.380199562000032
"CN(Cc1ccno1)C(=O)c1cccc(CC2CC[NH2+]CC2)c1
",1.4627,0.917744692593,3.3916470060392747
"Cc1nsc(Nc2ccccc2C(C)C)c1C(=O)[O-]
",2.68202,0.927486789062,2.8489616654180088
"O=C(NCC(=O)N1CCCC1)c1cc(Cl)c2ccccc2c1O
",2.551,0.90540724528,2.0450682936838938
"CC[NH+](CC)c1ccc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)c(C)c1
",-0.30618,0.797118798547,4.0209714499531435
"Cc1ccccc1C(=O)N[C@H](C(=O)N[C@H](C)c1cn(C)nc1C)C(C)C
",2.66874,0.8321351590039999,2.8667055124820937
"O=C(NCC1([NH+]2CCCCC2)CCOCC1)[C@H](O)c1ccccc1
",0.4542,0.748610830571,4.084969281502783
"CCCCC[C@H](C)n1cc(C#N)c([O-])nc1=O
",1.32988,0.727467147904,3.709559953763259
"N#Cc1cn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)nc1[O-]
",0.73938,0.6032473463019999,3.1355414364170784
"CC1(C)CN(S(=O)(=O)c2cccc3cccnc23)CCS1
",2.7509,0.848341575904,2.6120282358167835
"CCOC[C@@H]1CCC[NH+](CC(=O)N2CCCC2)C1
",-0.0598,0.7690405594059999,4.352796039035708
"CSc1ccc(C(=O)NC[C@H]([NH3+])[C@H](C)O)cc1
",0.1296,0.671738205473,3.4428378174724625
"C[C@@H](Nc1ccc2[nH]ccc2c1)c1ccc([N+](=O)[O-])cc1
",4.2492,0.5320480371840001,2.5396151528899904
"CCCn1nccc1NC(=O)c1cccc(CN2C[C@H](C)O[C@H](C)C2)c1
",3.1546,0.8517430621940001,3.010188233004815
"COCCCNC(=O)N1CCC2=c3cc(Cl)ccc3=[NH+][C@H]2[C@H]1c1ccc(F)cc1
",0.9053,0.722442850095,3.986086380790156
"CN(CCC#N)C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12
",2.20858,0.56946877279,2.4859352953929448
"COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccccc4)ccc(=O)n2C3)cc1
",3.3687,0.657743575796,3.700473669803985
"C[C@@H](NC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)c1ccccc1
",3.4237,0.679498012072,2.489703748212545
"O[C@H]1C[C@@H](c2cc(F)ccc2F)N(Cc2cnc(C3CC3)s2)C1
",3.6066,0.903129229624,3.43561156944958
"Fc1ccc(-n2cc(CNC[C@@H](c3ccco3)N3CCCC3)cn2)cc1
",3.5311,0.68860191147,2.8009541388045966
"Cc1ccc(-c2cs/c(=N\N=C/c3ccc(O)cc3O)[nH]2)cc1
",3.39762,0.499330321109,2.9374838289178893
"Cc1cccc(C[S@@](=O)C[C@H](C)C(=O)[O-])n1
",0.02472,0.74803902405,3.8887839872499756
"CCOC(=O)c1c(NC(=O)[C@H](C)n2cc([N+](=O)[O-])cn2)sc2c1CCCC2
",3.108,0.452733372371,2.9542265712189177
"COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C)cc2)c1
",4.35612,0.549833286509,1.9172138389203857
"O=C(NCCCOc1ccc2c(c1)OCO2)c1cccc2nscc12
",3.2239,0.67626348271,2.413253315178721
"O=C([C@@H](Nc1ccn(Cc2ccccn2)n1)c1ccccc1)N1CCCC1
",3.102,0.7235087100859999,2.754166148141996
"CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1ccc(C=O)cc1
",1.4848,0.76600925766,3.0096016861137462
"CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1
",2.9822,0.587609152902,2.3183430827197213
"Nc1cnc2ccc(C(=O)N3CCOCC3)cn2c1=O
",-0.2509,0.800369587142,2.40137328526998
"COc1cc(Nc2ncnc3ccc(C)cc23)ccc1NC(C)=O
",3.64882,0.746328788743,2.008485971410833
"O=C(NCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cccs1
",1.4625,0.909681496014,1.8976396977151035
"O=C1/C(=N\N(Cc2ccccc2)c2ccccc2)c2ccccc2N1CN1CCOCC1
",3.7338,0.5476361979300001,2.5059889488736697
"Cc1cc2nc(SCC(=O)N[C@@H]3CCc4ccccc43)n(CCC(C)C)c(=O)c2[nH]1
",3.97492,0.428769673578,3.0257906783181827
"Cn1c(C=C2C(=O)NC(=O)NC2=O)ccc1-c1cc(Cl)ccc1Cl
",2.7483,0.631937207967,2.725306230563445
"O=C(N[C@@H]1CCCc2occc21)N1CCc2cc(F)ccc2C1
",3.564,0.85334925635,2.9746878496337192
"CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1
",0.5772,0.8557909847669999,3.5576627924853157
"Cc1nn(CCC(=O)N[C@@H](C)[C@@H]2CCCO2)c(C)c1Br
",2.33624,0.8931211446449999,3.1824669033249564
"CSC[C@H](C)C(=O)N(CC1CC1)c1ccccc1
",3.4287,0.767296193574,2.8246661892189664
"C[NH+](Cc1ncc(-c2cccc(Br)c2)o1)C[C@H](O)C1CC1
",1.8897,0.840143020326,4.128087130878429
"CNC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cc(C)ccc2OC)c1
",3.66852,0.7796571895550001,2.023003075641526
"COc1ccccc1C[NH+](C)CC(=O)N[C@@H](C)c1cc2ccccc2o1
",2.3335,0.686293391083,3.6392657797823618
"NNC(=O)c1cc(Br)ccc1NCCOc1ccc(Cl)cc1
",3.1969,0.304721035571,1.9897283199659128
"O=C([O-])[C@H]1CC[C@@H](CNC(=O)N2CCO[C@@H]3CCC[C@H]32)O1
",-0.7532,0.773137861409,4.1799459341281935
"Cc1nsnc1COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
",4.33122,0.705241804138,2.102027452819449
"C#CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1
",3.6043,0.849743384793,1.7569514229218033
"C[C@H]1C[C@H](C)CN(C(=O)C2CCN(C(=O)c3ccccc3F)CC2)C1
",3.1824,0.813166718264,2.7552408855687016
"Nc1nc(CSc2nnnn2-c2ccc(O)cc2)nc2ccccc12
",2.1856,0.539213760144,2.3162021318563064
"C[C@H](NCC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1F
",0.5801,0.8652623185580001,2.551634052684401
"COc1cccc(N2C[C@@H](C(=O)NCC[NH3+])CC2=O)c1
",-0.5938,0.785673665649,2.986416119058049
"C[C@@H](C[NH3+])[C@H](O)c1cn2ccccc2n1
",0.2457,0.773782502094,4.170080130833339
"C[C@H]([NH+]1CC[NH2+]CC1)C12CC3CC(CC(C3)C1)C2
",0.0532,0.710397694532,6.219272610317023
"CC[C@H](C)NC(=O)N1CCN(Cc2cc(OC)cc(OC)c2)CC1
",2.3295,0.8679307279299999,2.4538883433364718
"COc1ccccc1C[C@H]1CCCN1C(=O)c1cnc([C@H]2CCCO2)s1
",3.8505,0.774586406726,3.276984020290076
"NC(=O)COc1ccc(NC(=O)c2ccco2)cc1
",1.396,0.8578877317300001,1.751551507627083
"CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccncc1
",4.0158,0.837968999851,2.8926559814318282
"CCC[C@H]1CN(C(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)CCO1
",3.3402199999999995,0.8091477895999999,2.9885422547981935
"CCn1nc(C)c([C@H](C)[NH2+]C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)c1C
",0.86214,0.78249391545,4.408660306872104
"COc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)n2)cc1F
",4.1085,0.817409015409,4.0022014858084685
"CNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
",2.8632,0.779023703892,1.8897591053861404
"CC(C)[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1ccsc1
",3.6335,0.6219252538009999,2.9920192744918666
"CC(C)(C)C(=O)N1CCC(C(=O)OCc2cccc(C#N)c2)CC1
",2.88618,0.7936329285539999,2.191849587206802
"Cn1c(=O)c2c(nc(N3CCCC3)n2CC(=O)c2ccccc2)n(C)c1=O
",0.9168,0.6501842500770001,2.2945049092064416
"O=C(CC1(O)CCCCC1)N1CCc2ccccc2CC1
",2.6991,0.904265440204,2.2565044022732796
"O=C(NCc1nc(-c2cccs2)n[nH]1)c1cc2cccc(Cl)c2o1
",3.8628,0.561267937803,2.539127309484524
"O=C(Cc1c(Cl)cccc1Cl)N1CCC[C@H]1c1cccs1
",4.9611,0.740484945958,2.58828438365922
"Cc1nc(C2CCN(C(=O)N[C@H](C)c3ncc(C)s3)CC2)no1
",2.79314,0.926417530511,3.185598346851772
"O=C1NC(=O)c2ccccc2/C1=C\c1cccc(NC(=O)C(F)(F)F)c1
",2.998,0.632053617271,2.293769874079046
"COc1ccc(/C=C/C(=O)N(C)[C@H](C)c2ccccc2)cc1OC
",3.9366,0.729767871032,2.378864921981709
"CCN(CC)c1ccc(NC(=O)NC[C@H]2CCOC2)c[nH+]1
",1.5049,0.843118063418,3.832056691351528
"Cc1ccccc1Nc1nc(CN2CCCC3(C2)OCCO3)cs1
",3.5340199999999995,0.896889086912,3.0252398835767647
"COc1ccc2c(c1)=C1N=CN=C(N3C[C@H](C)O[C@@H](C)C3)[C@H]1[NH+]=2
",-1.5646,0.722646090937,4.882120739987375
"CC[C@H](C)[C@H](C)[NH+](Cc1c(C)n(C)n(-c2ccccc2)c1=O)C1CC1
",2.46632,0.822861186072,4.2693720838977125
"CCSC[C@H](C)[NH+](C)Cc1nc(-c2ccco2)no1
",1.4859,0.841663196381,4.404565552623536
"O=C(Cc1nc(COc2ccccc2I)cs1)Nc1ccccc1
",4.5079,0.538270020468,2.0635870897043027
"C[C@@H]1Sc2ccc(-c3nc(Cc4ccc(F)cc4)no3)cc2NC1=O
",3.8992,0.746312817867,2.8880043070960006
"CCC(=O)N1CCCN(C(=O)Nc2ccc3nc(C)oc3c2)CC1
",2.61242,0.915147244116,2.2404497723158108
"CNC(=O)NC(=O)CSc1nnnn1-c1ccc(C)c(C)c1
",0.8268399999999999,0.8219471596439999,2.2192005324704884
"CCOc1cccc2cc(C(=O)Nc3ccc(SC)cc3)oc12
",4.8057,0.653549035957,2.0378551575892185
"Cc1nc2ccc(C(=O)Nc3cccc(Cl)c3-n3cncn3)cc2nc1C
",3.73304,0.569846366033,2.37411717062923
"CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N/c1ccc(C)c(C)c1
",4.59206,0.7870451336300001,2.8657650534518453
"CCCN(C)C(=O)Nc1ccc(CC(=O)N(CC)CC)cc1
",2.9712,0.833546509265,2.020705664879064
"CN(C)c1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C\c2ccccc2)cc1
",2.6591,0.339204627379,2.696886380884555
"Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1
",3.332,0.701612714614,3.2136165984880067
"CCc1ccc(N2C=C(C#N)S(=O)(=O)c3ccc(F)cc32)cc1
",3.67848,0.767642984839,2.723106359512295
"O=C(Cc1ccncc1)NNC(=O)NCCOc1ccc(F)cc1F
",1.3117,0.547138164499,2.169739210174475
"COC(=O)c1cccc(OCC(=O)N[C@H](C)c2cccs2)c1
",2.7909,0.8265476212559999,2.3492003735155453
"CO[C@@H](c1ccccc1)c1nc(-c2ccc(C)c(Cl)c2)no1
",4.43422,0.683547630354,2.588716537996225
"CNC(=O)Cc1ccc(NS(=O)(=O)c2cc(F)ccc2OC)cc1
",1.9236,0.8367756753360001,1.9199593774165908
"O[C@@H](CN[C@H]1CCc2cc(Cl)ccc21)c1ccncc1
",3.0455,0.898500963616,2.961182360281793
"O=C(Cl)c1cccc(OCC2CC2)c1
",2.8544,0.709524624162,1.9247468578814877
"O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc(F)c1
",1.9341,0.535445368696,2.483878276770021
"CCOC(=O)N1CCC[C@H](c2nc(-c3ccc(C#N)cn3)no2)C1
",2.33918,0.852422082448,2.9131425638725883
"CNC(=O)[C@@H](C)CN(C)C(=O)c1occc1C
",1.0421200000000002,0.8638631104790001,3.031277345067608
"COc1ccc(N2CCN(Cc3cnnn3C)CC2)cc1F
",1.285,0.861304166265,2.4059541264175266
"COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
",2.7388,0.476918518019,2.048365617447546
"COc1ccccc1C(=O)NC[C@@]1([NH+](C)C)CCC[C@@H](C)C1
",1.5184,0.8742359165019999,3.795891500543867
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(C)noc1C
",2.10246,0.925832694111,2.127648221901953
"Cc1cc([N-]S(=O)(=O)C(F)F)ncc1Br
",2.71012,0.857952730973,4.030681047798
"CCCC(=O)c1c(C)c2ccccc2n1C
",3.46952,0.702872753723,2.1858208529707106
"CCc1cccc(N[C@H]2CCO[C@]3(CCSC3)C2)c1
",3.7156,0.884045206391,3.926580070429342
"N#CC(C#N)=Cc1cc(Br)c2c(c1)OCO2
",2.60836,0.737725649516,2.8610038599637164
"O=C1C[NH+](Cc2cccc(F)c2F)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1
",2.3725,0.6167526268469999,3.8576095342906553
"CCSCC[C@H](C)N(C)C(=O)c1ccc(NC=O)cc1
",2.8586,0.587867586998,2.9606132719052027
"O=C(c1ccc(F)cc1)N(CCc1ccccc1)Cc1cccnc1
",4.1058,0.654092870994,1.7980107725306986
"O=C(NC[C@@H]1CCCO1)NC[C@@H]1Cc2ccccc2O1
",1.4683,0.883887174682,2.89947925368646
"COC(=O)[C@@H]1CN(C(=O)NC2CCCCC2)C[C@H]1C
",1.7696,0.7821697261139999,3.0157393310463725
"C[C@H](OC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1)[C@H]1CCCO1
",2.9701,0.774872329769,3.790769227904184
"C[C@H]1CC[C@@H](NS(=O)(=O)N2CCCC2)[C@H](C)[NH2+]1
",-0.5806,0.7439940693070001,4.464572887345397
"CC[C@@H](NC(=O)c1ccccc1O)c1ccccc1
",3.2733,0.865777547996,2.0721673990592606
"CCCC(=O)NCC(=O)N(CC)C1CCCC1
",1.6938,0.7739890218809999,2.096116991005859
"C[C@@H](C(=O)Nc1ccccn1)c1ccc2ccccc2c1
",3.977,0.7586106926289999,2.2994440431800283
"FC(F)(F)c1csc([C@@H]2CCCN(Cc3ccsc3)C2)n1
",4.603,0.7801901797849999,3.0334728451976822
"N#Cc1ccc(Oc2ncccc2C#N)cc1F
",2.75636,0.802977746299,2.3074887291593367
"CN1CCN(C(=O)c2cccc(OC[C@@H]3CCCO3)c2)[C@H](c2ccccc2)C1
",3.3733,0.7822738668320001,2.8764716834677486
"CC1(C(=O)N2CC[C@]3(CCCNC3=O)C2)CCCC1
",1.6954,0.7896011177069999,3.7452499571581073
"COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C
",1.96216,0.63185907731,2.7731700415368903
"O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCc1ccc2c(c1)OCO2
",3.2791,0.659266055284,2.236450279705398
"CCc1nc(C)ncc1C(=O)N[C@H]1CC[NH+](CC2CCCC2)C1
",0.92462,0.861736953318,4.3253468249632965
"O=C(NCc1cccc(NC(=O)c2ccco2)c1)Nc1ccccc1
",3.8536,0.640974261041,1.76852794850541
"COC(=O)c1ccc(C[NH2+][C@@H]2CSCc3ccccc32)cc1OC
",2.5333,0.8457129110789999,3.5671726642070363
"Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)[C@@H](C)c2ccc(F)cc2)cc1C
",3.94554,0.845156932178,2.934032904594453
"Cc1ccc([O-])c(C[NH+](C)Cc2ccc(Cl)c(F)c2)[nH+]1
",0.89012,0.90786987444,5.1054353698072985
"O=C(c1nc2sccn2c1CN1CC=C(c2ccc(F)cc2)CC1)N1CCCCC1
",4.4503,0.594522500484,2.6406997320388896
"Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C[C@@H](O)COc1ccccc1F
",3.05042,0.540483680812,2.8949615049521693
"CCOc1ccc(NC(=O)Nc2cc(F)c3nc(N4CCCCC4)ccc3c2)cc1
",5.4069,0.573943421203,2.1799838470617967
"COC(=O)C1=NN(c2cccc(C)c2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
",2.55562,0.585934015126,3.1765600511975802
"CC(=O)NCCn1c(C(C)C)n[nH]c1=S
",1.20019,0.770453223482,2.5725765803423783
"CO[C@]1(C)C[C@H](N(C)C(=O)c2cccs2)C1(C)C
",3.0237,0.8330606657080001,3.7210304325268324
"CC(C)[C@@H](C)NC(=O)Cn1ccc([C@@H]([NH3+])C2CC2)c1
",1.3418,0.808848500616,4.0253887803761765
"CN(C1CCCCC1)S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1
",2.2665,0.807539791684,2.7834071781685896
"O=C1CC[C@@H](COC(=O)c2cccn2Cc2ccccc2)N1
",1.9718,0.863229074578,2.7891266684907308
"CN(C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",3.6888,0.853094317748,4.148945827745217
"CC(=O)N1CC(c2nc(N3CC[C@H](O)C3)cc(C)[nH+]2)C1
",-0.27918000000000004,0.834886056863,4.01141550966744
"N#CCc1ccc(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)cc1
",0.48068,0.8416057978039999,3.6044501680081535
"CCc1[nH+]ccn1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
",2.9743,0.758879547714,3.3882973900227964
"Cc1cccc(N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1
",2.55812,0.7866957587639999,2.113935661132876
"CC[C@H](C)C[C@H](C)NC(=O)/C=C/c1csc(C)n1
",3.40562,0.7856870103650001,3.2864018414750262
"Cc1nc(C)n(-c2ccccc2NC(=O)NCCOCC(C)C)n1
",2.67824,0.7613132733490001,2.35609709790506
"CC#CCSc1nnc(-c2ccncc2)n1C1CC1
",2.7904,0.6288610319619999,2.6533546777902512
"C[NH+](CC(=O)N1CCCCCCC1)C[C@H](O)C1CC1
",0.0647,0.761880337683,3.9829088520913647
"C=CCn1c(SCC#N)nnc1-c1cc2c(s1)CC[C@H](CC)C2
",4.323180000000002,0.554155735408,3.3610309557813043
"COc1ccc(OCC(=O)Nc2cc(C)nc3ccc(F)cc23)cc1
",3.70842,0.7475830159010001,1.8771543781051372
"CC(C)[NH2+][C@H](C)[C@H](C)c1nccn1C
",0.8839,0.7737586494900001,4.440262614056577
"N#CCCNC(=O)CSc1nnc(NC2CC2)s1
",1.23438,0.5845113075289999,2.4663855617385213
"CC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
",4.0665,0.759806137884,3.1740919708328974
"COc1ccc(C[NH+]2CCN(c3ccccc3[C@@H](O)c3cccnc3)CC2)cc1OC
",2.0856,0.6156435276300001,3.6153483129832953
"CC(C)S[C@H](NC(=O)c1ccccc1)c1ccccc1
",4.2568,0.798066569158,2.5578933602379235
"O=C(O[C@@H]1CCOC1=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1
",3.2119,0.464958314216,2.9853799008603463
"CCOC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(OC(F)(F)F)c1
",4.75712,0.604677936665,2.419726479573905
"CCOCC(=O)N1CC[C@H](Nc2ccccc2)C1
",1.7359,0.8692075463169999,2.358743644840267
"Cc1cc(CS[C@H](C)c2ncc(C(C)(C)C)o2)on1
",4.2629199999999985,0.803031247033,3.5041313043847038
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]1CC(=O)Nc1sccc1C#N
",1.13028,0.73821103663,4.397344879835305
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1
",4.1045,0.474362906169,1.949021984512296
"COc1cc(C)cc(C(=O)N2[C@@H](C)CCC[C@H]2C)c1O
",3.11232,0.891668281566,2.9476734301314838
"COc1cccc(CC(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1
",4.2747,0.561533961631,2.4415964770384004
"CC[NH+](CC)[C@H](C)CNc1cc(-n2ccnc2)ncn1
",0.3874,0.783944580506,4.136991335946424
"Cc1ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c2cccnc12
",3.3949199999999995,0.8863694023729999,2.473113863075058
"CCN(CC)C(=O)Cc1nn(CC(=O)Nc2ccc(C)cc2C)c(=O)c2ccccc12
",3.06294,0.629216889791,2.253765957627442
"O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCOC[C@H]1C1CC1
",1.6824,0.604036710462,2.931730065580524
"COc1ccc([C@@H]2[C@@H](C(=O)NCCO)CCC(=O)N2C)cc1
",0.7132,0.8542555516179999,2.9035545522462645
"C#CCNCC(=O)NCCc1ccc(O)cc1
",0.2737,0.498850858243,2.199493504917479
"CCOCCNC(=O)c1cc(C)ccc1C
",2.0697400000000004,0.7763156627399999,1.7225474263972842
"COCCn1ccc(NC(=O)NNc2ccccc2F)n1
",1.8172,0.714594348644,2.326975158893706
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)Cc1ccc(OC)c(OC)c1
",3.5035,0.791727722496,2.692749073243208
"Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCC(=O)c3ccc(F)cc3)nnc12
",3.7578,0.314987331638,2.482987139712405
"OCC#Cc1ccc(-c2nccn2-c2cccc(-c3cscn3)c2)s1
",4.0681,0.537837571995,2.9388177642431703
"O=C(Nc1ccc(C(=O)NC2CC2)cc1)N[C@H]1CCSc2ccc(F)cc21
",4.0765,0.715334629369,2.6530058559342042
"C[NH2+]Cc1cncc(N2CCc3ccccc32)n1
",0.8640000000000001,0.880275953465,3.2072665145260224
"COc1ccc(C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)NC(C)(C)C
",3.6777,0.784974567246,1.9537952037493744
"Cc1ccc(Oc2ncnc(Nc3cccc4cccnc34)c2[N+](=O)[O-])cc1C
",5.08574,0.360718733885,2.3767735406129766
"CC(C)c1nc(CC(=O)Nc2cccc(NS(N)(=O)=O)c2)cs1
",2.0631,0.739653069946,2.3025024103364706
"COCc1nc(C[NH2+]Cc2cc(F)cc(OC)c2)cs1
",1.7008,0.852737513661,3.3130793581444733
"Cc1ccc(CC(=O)N2C[C@@H]3CCCC[C@H]3C2)cc1O
",2.8917200000000003,0.892508180251,2.874474779659149
"CC(C)CC(=O)Nc1ccc(NC(=O)c2ccco2)c(O)c1
",3.2221,0.7279899078740001,2.0290383634919285
"Cn1c(C(=O)NCC(=O)NCC[NH+]2CCCCC2)cc2sccc21
",0.1546,0.7131622618000001,3.625244844123797
"C[C@@H](NC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1)c1ccncc1
",1.8573,0.928847938941,3.3691098157185024
"O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N[C@@H]1CCOc2ccccc21
",4.2118,0.436891074321,2.7677435479577586
"C[C@@H]1C[C@H]([NH2+]C2CCCC2)C(=O)N1c1ccccc1
",1.6864,0.887981516182,4.050561729779714
"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1
",3.4130199999999995,0.718963404636,2.6407622307126903
"COc1ccccc1[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1C
",3.36162,0.61530497042,2.734455146117705
"Cc1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
",2.8347,0.8476284531209999,2.338746697355246
"CNc1snc(C)c1-c1nnc2cc(C)ncn12
",1.90634,0.7665452313879999,3.196246195222684
"COc1cccc(N/C(=N/C(=O)c2ccc(C)c(C)c2)NCc2ccccn2)c1
",4.1051400000000005,0.489131810343,2.3029952273599648
"CO[C@@H]1CCCN(C(=O)[C@H](C)Cc2c(C)n[nH]c2C)C1
",1.84254,0.920768037059,3.369188581646635
"Cc1nn(-c2ccc(F)cc2F)c2c1[C@H](C(=O)c1cccc(Cl)c1)CC(=O)N2
",4.42102,0.632269774435,3.1498934558187086
"O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O
",3.1611,0.406394306862,2.1357256974809946
"COc1cc2c(cc1OC)C[NH+]([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2
",2.5274,0.645505605117,3.9250772443634934
"Cc1ncc(-c2onc(C)c2C)c(-c2ccco2)n1
",3.31686,0.6899023376729999,2.714395097370671
"CC(C)c1ccc2cc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)[nH]c2c1
",3.8143,0.5485567193199999,2.1914701685980766
"COC(=O)[C@](NC(=O)c1ccccc1C)(Nc1ncc(C)s1)C(F)(F)F
",3.03344,0.602233166098,3.0592721208225795
"Cc1cccc(C(=O)NCCNC(=O)c2ccc(C(N)=O)cc2)c1
",1.2537200000000002,0.7049265971349999,1.701202953243751
"O=C([C@@H]1CCOC1)N1CCO[C@H]2CCCC[C@H]21
",1.1929,0.698240174017,3.3859902621408122
"Cc1ccc([C@@H](CC(=O)Nc2ccc(C)c(C)c2)N2Cc3ccccc3C2=O)cc1
",5.33776,0.609512798368,2.582409139856644
"Cc1ccc2nc([C@H]3CCCN3C(=O)NCCc3ncnn3C)[nH]c2c1
",2.08902,0.7543036269069999,3.0143313296137886
"COc1ccccc1[C@@H](CNC(=O)c1ccc(C)c(F)c1)[NH+]1CCCCC1
",2.68262,0.816545488821,3.5755211406494887
"CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NCCc1cccc(Cl)c1
",3.5924,0.7560534376829999,2.3059537142291724
"CCC(CC)(CCO)CNC(=O)Nc1ccc(Cl)cc1
",3.6503,0.700307502281,2.3013815296571707
"C[C@@H]1C[C@@H]1NC(=O)N[C@@H](CCCO)c1ccccc1
",2.2078,0.737847389059,3.0243801942166466
"CCCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+](C)C
",0.5172,0.8138349717199999,3.6005227124646417
"C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccc[nH]2)C[C@H](C)O1
",0.1835,0.831398797042,3.2861242436779623
"Cc1ncc([C@H](C)N[C@@H](C)C(C)(C)c2ccccc2)s1
",4.46842,0.8397880603,3.3290724977305497
"O=C1CN(C(=O)C[NH+]2CCCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1
",2.388,0.766250764063,3.815580701052108
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc[nH+]c(C(=O)NCc2ccccc2)c1
",0.6865,0.865566590944,5.056348586767966
"CC[C@H]1CCCC[C@@H]1OC(=O)C1CCN(C(C)=O)CC1
",2.7569,0.743195981792,2.959507862365916
"c1ccc2c(c1)nnn2C[NH2+]C1CCCCC1
",1.2849,0.874758543944,3.2472285727907817
"CCN(Cc1cn(-c2ccc(Br)cc2)nc1C)C[C@H](C)C#N
",3.9248,0.757085785684,2.928078887122508
"COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1
",3.7044,0.7480903360619999,1.919773075334524
"CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2cccc(C(N)=O)c2)c1
",3.0224,0.7890612610100001,1.8325980687558283
"[NH3+][C@H]1CCCCC[C@@H]1C(=O)N[C@@H](CCO)C(=O)[O-]
",-2.2057,0.5143080132760001,4.398437266417759
"C[C@@H](C#N)CN(C)Cc1c(F)cccc1Cl
",3.07058,0.799242948494,2.728691260042288
"C[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)NC1CCCCC1
",1.2816,0.580378746996,2.941725184992116
"O=C(Nc1ccc(F)cc1)c1c[nH]c(=O)n(-c2ccccc2)c1=O
",1.9172,0.776038607994,1.9393794103248572
"CC[NH2+][C@H](c1cc(C)c(F)cc1F)c1c(C)oc(C)c1C
",3.4641800000000003,0.899337492197,3.906348889153726
"O=C(NCC[NH+]1CCCC1)[C@H]1CCN(c2ccccc2)C1=O
",-0.1656,0.766330138652,3.8982187357984235
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)CCNC(=O)c1cccs1
",2.7351,0.910725479622,2.8359426061209203
"C[C@H](CS(C)(=O)=O)[NH+](C[C@@H]1CC(c2ccc(Cl)cc2)=NO1)C1CC1
",1.3134,0.794665433325,4.442006078695869
"CCOC[C@@H](O)C[C@]1(C(=O)[O-])CCc2ccccc21
",0.408,0.824075217316,3.7511999986806237
"C[NH2+][C@H]1CCCC[C@@H]1c1nc(CCC(F)(F)F)no1
",1.7839,0.919699272029,4.288519592294558
"CC[C@H](C)N(C)C(=O)NCc1ccc(OC)c(OC(F)F)c1
",3.2365,0.826716193973,2.6572759717827794
"COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCO4)nc12
",4.8892,0.40030171928,2.3026034297408486
"CC1(C)Cc2cc(C[NH2+][C@H](CCO)c3ccccc3)ccc2O1
",2.5872,0.858864455225,3.6483659208162695
"C[C@H](c1ccncc1)[NH+](C)C[C@H](O)COC(C)(C)C
",0.8333,0.815282049084,4.475724768621153
"Cc1cc(S(=O)(=O)N(C[C@@H](C)O)C2CCCCC2)sc1C
",3.06914,0.891188567235,3.122213088112661
"O=C(Nc1ccc2c(c1)C(=O)c1ccccc1-2)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1
",4.8519,0.325051427169,4.163970894191285
"COC(=O)c1cc(CNC(=O)[C@H](C)Oc2ccc(C#N)cc2)oc1C
",2.33,0.8095580649699999,2.6658492903735933
"Cc1cccc(-c2ncc(CN3CC[NH+](CCc4ccncc4)CC3)cn2)c1
",1.79022,0.7197459835430001,3.2591404454967683
"Cc1ccc(C(=O)Nc2ccccc2)cc1S(N)(=O)=O
",1.89472,0.90984701818,1.6060881030837455
"Fc1ccc(Cn2cc(-c3ccccc3Cl)cn2)cc1
",4.3909,0.6683679064060001,1.827033567274725
"COc1ncc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cn1
",2.82176,0.768000444335,2.5142491070899027
"Cc1nc(N)nc(COc2ccccc2)n1
",1.34122,0.846811838672,1.9935698800306056
"COC(=O)c1sccc1N(C)S(C)(=O)=O
",0.9305,0.7586316780660001,2.5043201010524374
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2cc(Cl)ccc2SC)CC1
",3.1261,0.7128645429549999,2.6330229449984053
"CCc1nn(C)c(Cn2ccc([C@H](C)O)c2)c1Cl
",2.539,0.923492108977,3.3883611970682597
"Clc1cnccc1-c1nc(-c2ccccc2)n[nH]1
",3.1871,0.754909336014,2.1295132489236988
"Cc1nc([S-])sc1CC(=O)NCc1cn2ccsc2n1
",1.92542,0.749801139046,3.3658769289946746
"CN1C(=O)[C@@H]2C(=N/C(=N/N=C/C3=c4ccccc4=[NH+]C3)N2Cc2ccc(Cl)cc2)N(C)C1=O
",-0.647,0.503803557598,4.425691088494238
"Cc1cc(C)c(CNC(=O)CCc2cnn(C)c2)c(=O)[nH]1
",0.97424,0.872595978339,2.415233806108562
"CC1CC[NH+](CCc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1
",2.5911,0.470361151348,3.2621227595464535
"COc1ccc2cc(NC(=O)[C@H]3CCCN3S(C)(=O)=O)cnc2c1
",1.6059,0.913666307287,2.6277588370218923
"CCc1cccc(CC)c1NC(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",2.1426,0.785704103954,4.388689970756607
"CC1(C)CCC[NH+](C[C@H]2[C@H](N)C(C)(C)OC2(C)C)C1
",1.2222,0.8007136239,5.474170162286312
"CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccc(Cl)cc1
",4.15222,0.735186453678,2.0344123350777408
"CC[C@H](CS)C[NH+](C)Cc1ccc(OC)cc1
",1.6659,0.7121214830920001,4.10052448935747
"Cc1cncc(NC(=O)NCCc2cccc(F)c2)c1
",2.89332,0.892285294353,1.9474574957962965
"COC(=O)c1c(C2CC2)csc1NC(=O)C(=O)N[C@H]1CCC[C@@H](C)C1
",3.0455,0.627977139681,3.2031502310058735
"Cc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccc(C(C)C)cc2)o1
",4.9245199999999985,0.7645493264569999,2.6774529346033926
"COC(=O)c1ccc(CN(C)C(=O)Nc2cc(C)cc3cccnc23)cc1
",3.99372,0.686521045932,2.1076492411902485
"FC(F)(F)c1ccc2nc(C(F)(F)F)cc(N3CCC[NH2+]CC3)c2c1
",3.0459,0.7804052072600001,3.3607301659425293
"COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)Cc3cc(C)ccc3C)nc12
",5.10124,0.378598903914,2.4311762817027827
"Cc1cc(Br)cc(C)c1NC(=O)CSc1nc([O-])cc(=O)[nH]1
",1.95364,0.624890451571,2.8534225879559862
"C[C@H]1SCCN(Cc2cncs2)[C@H]1c1ccccc1
",3.8217,0.8282056491490001,3.4766176588506443
"CCN(CCC(=O)OC)C(=O)c1csc2c1CCCC2
",2.6521,0.781759217152,2.424720190995833
"COc1ccccc1CNC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1
",4.2744,0.80962350268,2.358633236861888
"O=C(CCCCO)NCc1cccc2ccccc12
",2.6186,0.779116390105,1.6982771952727695
"COc1cccc([C@H](CNC(=O)Nc2ccc(OC)c(F)c2)[NH+](C)C)c1
",1.8502,0.709056248542,3.23270179115225
"C[S@](=O)c1cccc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)c1
",2.6964,0.616692456829,2.670975369742901
"Cc1ccc(C[C@@H](C)N(C)C(=O)c2cc(F)ccc2O)cc1
",3.54292,0.915862211359,2.439621043490732
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(Cl)cc(Cl)c1)CC2
",2.2767,0.816469978496,5.0014259976193625
"CCCNC(=O)N1CCC(C(=O)Nc2nncs2)CC1
",1.3082,0.886752034393,2.2636963621930573
"CC(C)c1ncc(C[NH+]2CCC(N3CCCNC3=O)CC2)s1
",1.2291,0.8859930561,4.024321159384559
"C[C@@H]1C[C@](CCO)([C@@H](C)[NH3+])CS1
",0.511,0.694705756357,5.305713087861938
"CC1CCC(Cn2c(N)nc3cc(Cl)c(Cl)cc32)CC1
",4.7516,0.8308275770129999,2.4066039822046257
"O=C([O-])C[C@@H]1NCCc2c(Br)cccc21
",0.7759,0.876919068453,3.574503222690308
"CCc1ccc(C(=O)NCC2(CO)CC2)cc1
",1.7513,0.819812352547,1.9898816391236984
"C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C2=O
",1.975,0.7892542688490001,3.4369148704576773
"C[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1
",0.522,0.8245285075650001,3.490699168142505
"C[C@@H](CNC(=O)c1ccc(Nc2cc[nH+]cc2)cc1)Cn1cc[nH+]c1
",1.926,0.695220077115,4.3695998286976865
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccco2)cc1
",3.2954,0.756534372765,3.5678771051791704
"C[C@@H](NC(=O)CO/N=C(/N)Cn1cccn1)c1ccc(F)cc1
",1.1884,0.460771524331,2.913585329100293
"O=C(N/N=C/c1coc2ccccc2c1=O)c1cccc(Cl)c1
",3.2103,0.584118702224,2.1366789338129952
"COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
",2.6619,0.705545728462,4.0726678962420895
"Cc1nnc(-c2cccc(C(=O)N3CCCN(CC(F)(F)F)CC3)c2)o1
",2.75522,0.8291834658089999,2.315958888831416
"Cn1cccc1C(=O)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
",1.2435,0.632782393344,3.616912457731391
"Cc1cc(C(=O)Nc2ccc(F)c(C#N)c2)c2c(=O)[nH]n(C)c2n1
",1.8331,0.7549110661,2.548979657136872
"C[C@H](Sc1ccccn1)C(=O)N[C@H](C(=O)[O-])c1ccc(F)cc1
",1.3087,0.8152353834620001,3.2392425198933648
"CCC[NH+](C)C[C@@H]1CCN(CCc2ccccc2Cl)C1
",2.1291,0.812701866495,3.85774360557008
"CC(C)c1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1
",1.6372,0.72744374073,2.2056290455333847
"O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1
",0.3321,0.52029000561,3.4092092715036584
"C[C@H]1[C@H]([NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H]2C[C@H]1C2(C)C
",-2.5582,0.627285552201,6.396137456063153
"CCCS(=O)(=O)NC[C@H](c1ccc(C)cc1)[NH+](C)C
",0.51002,0.78217964667,3.66173300991899
"COc1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1
",0.92792,0.638419332045,2.71107458455016
"C[C@H](Cn1cccn1)OC(=O)c1scnc1C1CC1
",2.4625,0.787271792375,3.4110750913669525
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc2ccccc2c1
",2.5826,0.750931026709,3.654540793582488
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NCc1cccc(C(N)=O)c1
",2.30782,0.629897665729,1.9224287310687915
"C[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(C(C)(C)C)cc1
",-0.4202,0.806778977876,4.680517321443221
"Cc1noc(C)c1CS(=O)(=O)c1ccc(F)cc1
",2.40444,0.802910586,2.099126885960517
"COCC(=O)N1CCC[C@H]1c1cc(Nc2ncccc2C)nc(C)n1
",2.5419400000000003,0.898452689033,3.0133644912780166
"Cc1ccccc1CSCCNC(=O)/C=C/c1ccc2c(c1)OCO2
",3.78652,0.588177227059,2.2590914890744287
"c1cc(C[NH+]2CCC(NC[C@@H]3C[NH+]4CCN3CC4)CC2)ccn1
",-2.1988,0.612349271266,5.949782641398009
"C[NH+](CCNC(=O)c1ccc(Br)nc1)C1CCCC1
",1.0312,0.8048360156800001,3.935864834956696
"Cc1[nH+]c(N(C)CCc2nccs2)ccc1I
",2.5491200000000003,0.783434429191,3.912805043379018
"CCN(C(=O)CC1([NH3+])CCC1)c1ccc(C)cc1
",1.90262,0.872954846869,2.9387180947517257
"Cc1ccc([C@@H](O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1
",0.4096,0.8694858313349999,2.8767160448857485
"Cn1cnnc1-c1cccc(NC(=O)C(=O)NC2CCC(C)(C)CC2)c1
",2.5056,0.827082951054,2.511730227082205
"Cc1cc(N2c3ccccc3C[C@@H]2C)c([C@@H](C)[NH3+])cc1F
",3.5197199999999995,0.878267260365,3.6016924134392347
"Cc1nn(C)c(NCCC[NH+]2CCC[C@@H](C)C2)c1[N+](=O)[O-]
",0.75352,0.469068178504,4.623053951900774
"CC(C)[C@H](C)NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2
",4.0039,0.766791341388,2.7680789008121445
"CCC[C@@H](NC(N)=O)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",-0.9948,0.5245905375559999,4.319336533327036
"Cc1nn(C)c(C)c1CC(=O)Nc1ccc(OC2CCCC2)c(F)c1
",3.67864,0.8748139999879999,2.2125351922205976
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CCCC(=O)NC1CC1
",2.0694,0.692556049932,4.289130328838546
"COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1Cl
",3.23882,0.518984333283,3.214062393263437
"C[NH+]1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2)CC1
",0.6746,0.844635830955,2.747622104848276
"Clc1ccc2c(N3CC[NH2+]CC3)ccnc2c1Cl
",1.925,0.872163947648,3.4757299230333354
"COCc1nc(C)cc(N[C@H](C)c2cccc(-n3cncn3)c2)n1
",2.68522,0.747803968221,2.972283700996334
"[NH3+][C@@H]1C[C@@H]1NC(=O)c1n[nH]c(C2CC2)n1
",-1.2053,0.612893184906,4.264753167552716
"CCOc1ccccc1N1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2C)C1=O
",1.7815,0.584156058786,2.7621582635266098
"CCc1c(C(=O)NC[C@]2(O)CCCc3ccccc32)[nH]c(C)c1C(C)=O
",3.04202,0.7137817915800001,3.11288256038302
"O=C(NCCc1nnc(-c2ccccc2)o1)N[C@H]1CCCC[C@@H]1O
",1.8818,0.7819292197,2.9086077281073535
"Cc1csc(CCCNC(=O)Nc2cnn(CC(=O)N(C)C)c2)n1
",1.49052,0.747379478413,2.5023910129452425
"Cc1sc2nc(SCC(=O)Nc3ccc(OC(F)F)cc3)n(C)c(=O)c2c1C
",3.94404,0.462105007588,2.307742010197128
"CCN(CC)c1cc(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc2[nH+]1
",3.96512,0.64962233251,2.9577403586840845
"CC(C)(CNC(=O)c1ccc(OC(F)(F)F)cc1)N1CCOCC1
",2.4258,0.8896539994220001,2.264109727066941
"Cc1ccc(N2C[C@@H](C(=O)NNC(=O)CC(C)(C)C)CCC2=O)cc1C
",2.63004,0.811882984609,2.7769648680753267
"Cc1ccc(Cn2ccc(NC(=O)c3ccn(COc4ccccc4Cl)n3)n2)cc1
",4.37852,0.459936308536,2.313734510191772
"CCCNc1ncnc(Nc2nc(C)c(C)s2)c1N
",2.6976400000000003,0.775526337385,2.4844199159483207
"CCC[C@@H](O)[C@]1(C#N)CC[C@H](CC)C1
",2.86748,0.743556304984,4.175558387449883
"CNC(=O)c1ccc(NCCCc2cccc(Br)c2)[nH+]n1
",2.0625,0.787516086248,3.2102813127398617
"CCc1cnc(CN(C)Cc2c(N)ncnc2OC)s1
",1.7183,0.880342360191,2.8707270591277005
"CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C
",3.295,0.551789600918,4.591117709155378
"COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[NH+](Cc4c(F)cccc4Cl)C[C@H]23)cc1
",2.907,0.822581420496,4.375615509138452
"Cc1ccc(-c2cncc(-c3cc(NCCCn4ccnc4)nc(C)n3)c2)cc1
",4.52114,0.453744204372,2.4653865504805026
"CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2cc(-n3cccn3)nc(N)n2)C1
",1.9856,0.847171342652,3.054406967980052
"CCc1ccc([C@H]2C[C@@H]2[C@@H](C)[NH3+])cc1
",1.9829,0.758619488969,3.7039080293060027
"C[C@@H](CNC(=O)Nc1ccccn1)CC1(C)OCCO1
",1.9923,0.868787038729,3.1196415383755736
"COCc1nc2cc(NC(=O)c3sccc3OC)ccc2o1
",3.2966,0.767617481134,2.3733739066373065
"CCC1(CC)[C@@H](NC(=O)Cc2c(C)noc2C)[C@H](C)[C@@H]1OC
",2.7898400000000003,0.872072299137,4.02851150684816
"Cc1ccc(CNC(=O)COC(=O)c2ccccc2Br)cc1
",3.2307200000000003,0.818312667053,1.6783774514795606
"CCc1cc(Cn2ccc([C@H]([NH3+])C3CC3)c2)n(CC)n1
",2.0082,0.864032247909,3.906527657519588
"C[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(C(=O)N(C)C)cc1
",3.0391,0.85117191001,2.7689904791062894
"O=C(NCCCc1n[nH]c(=O)[nH]1)c1cc(-c2ccccc2)[nH]n1
",0.8507,0.512271724861,2.6087813343974857
"COC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)C2CC2)C(C)(C)C)c1C
",2.63794,0.6607484104119999,2.6311005459255017
"CC(=O)N1CCC(C(=O)Nc2nc(-c3cc(C)oc3C)cs2)CC1
",3.21694,0.910688083444,2.32294899227934
"N#Cc1ccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)cc1
",2.46528,0.768165236453,2.3066294595084127
"Cc1ccc(C(=O)NCCC[NH+]2CCOCC2)c(C)c1
",0.33844,0.779527157799,3.3926388723145138
"CCc1ccc(S(=O)(=O)NCC#CCN2CCOCC2)s1
",0.9244,0.829143112419,2.7177874665860173
"N#Cc1ccc(/C=C/C=C/C(=O)c2occc2Br)cc1
",4.36608,0.4556960002130001,2.7586064836505475
"CCC(=O)N1CCC([NH2+]CCCN2CCCCCC2=O)CC1
",0.7435,0.7483872602330001,3.2962815989449985
"C[NH+](C)C1([C@H](N)Cc2ccc(Br)cc2)CCCCCC1
",2.5564,0.80947314264,3.741357877299808
"CC[NH+](C1CCCC1)[C@@H]1CCC[C@](N)(C(N)=O)C1
",-0.0408,0.6778883412610001,5.071398490907555
"CC(C)CSCCC[NH2+][C@H]1CCCc2c1cnn2C
",2.1402,0.780431247414,4.268723809315672
"O=S(=O)(Cc1ccccc1)Cc1cnc(Cl)s1
",2.9115,0.86115553997,2.3590329279944022
"Cc1n[nH]c(-c2ccc(C(=O)NC[C@@H](C)CN3CCOCC3)cc2)n1
",1.47822,0.838167841795,2.912917768634463
"C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1ccc2oc(=O)ccc2c1
",1.8938,0.830067154625,2.7986730487395204
"CCc1ocnc1C(=O)N[C@@H](CC(N)=O)C1CCCCC1
",1.7911,0.840948279488,3.185572766970824
"COc1cccc(N2C[C@@H]3C[C@@H](c4cccc5cccnc45)[NH+]4CCC[C@@]34C2=O)c1
",2.7687,0.731337762991,4.921892913857072
"Cc1ccc(C(C)C)cc1OCC(=O)Oc1cccc(C(=O)N(C)C)c1
",3.80462,0.566260623269,2.063208904414905
"CSc1ccccc1NC(=O)Cc1csc(NC(=O)c2ncccn2)n1
",3.0885,0.6252871549229999,2.373958720232892
"C[C@H](Cn1cccn1)Nc1ccc2nnc(-c3ccccc3)n2n1
",2.4884,0.611048605838,2.8867354415399302
"CCOC(=O)/C(=C(\F)SCC(C)=O)C(F)(F)F
",2.6151,0.437599265785,3.2955842920373364
"O=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccccc1
",3.1668,0.668713962728,2.2023097270669414
"COC(=O)[C@H](C)NC(=O)CCC(=O)c1ccc(Br)cc1
",2.0897,0.637368862457,2.329582968874899
"C[C@H]1[C@@H](C)N(C(=O)c2cn(C)nc2C(C)(C)C)CCS1(=O)=O
",1.3652,0.789136976531,3.9541098718188388
"Cc1ccsc1CNC(=O)CN1CCCCCC1=O
",2.07532,0.921646840251,2.22768227685785
"COc1ccc(CC(=O)N2CCN(c3ccc(Nc4ccccc4)nn3)CC2)cc1
",3.1201,0.673089689838,2.063077529241685
"O=S(=O)(c1c(Cl)cccc1Cl)N1CCNCC1
",1.5873,0.909145632677,2.1481696914968573
"COc1cccc(N2CC[NH+](Cc3ccnc(N4CCOCC4)n3)CC2)c1
",0.2269,0.8331199306329999,3.31465500029956
"CC(C)(C)c1[nH]n(-c2ccccc2)c2nc(=O)c(C[NH2+]Cc3cccs3)cc1-2
",3.2880000000000003,0.537017906152,3.4231167754318927
"CC(C)(C)c1ccc(CS(=O)(=O)CCS(C)(=O)=O)cc1
",1.9435,0.836587208899,2.1934723042671767
"COc1ccc(Cl)cc1CNC(=O)N[C@@H](C)c1cn(C)nc1C
",2.95092,0.873471146514,2.6411417449920918
"O=C(NNc1cccc(Cl)c1)c1cc(Cl)c[nH]1
",3.0784,0.741434859054,2.2704579279944035
"Cc1ccc(C(=O)CCC(=O)NC2CC[NH+](CC(C)C)CC2)s1
",1.83892,0.75109772147,3.576096503743064
"COc1ccc([C@H](O)[C@H](C)NC(=O)Nc2cnc3c(c2)c(C)nn3C)cc1
",2.5289200000000003,0.640453453245,3.056388006834478
"C[C@@H](CC(=O)N(C)C[C@H](O)C1CC1)c1cccc(C(F)(F)F)c1
",3.4283,0.850628215581,3.2018577271758377
"COc1ccc(Nc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC
",3.7154,0.564714975373,2.108053180772933
"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO
",3.497,0.641226257968,4.837755611653785
"O=C(Cc1cccc(OCc2cccnc2)c1)N1CCC[C@H]2CCC[C@@H]21
",3.9942,0.78982973962,2.8402579200745026
"COc1cc(OC)c(NC(=O)c2c(F)cccc2Cl)cc1F
",3.8877,0.896291180271,1.9323233571867569
"O=C(CS[C@@H]1NN=CN1C1CC1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1
",-0.1108,0.7605129267049999,4.63416240216067
"COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc1OC
",3.61242,0.68954753611,3.6333256448187257
"N#Cc1ccc(NC(=O)C(=O)N[C@H](Cn2cncn2)c2ccccc2)cc1
",1.64598,0.677498415374,2.7381852457751314
"O=C(/C=C/c1cccs1)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1
",4.1761,0.634847365464,2.403786906763978
"CC[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N[C@@H](C)Cc3ccccn3)c2N1
",3.3367,0.818154080367,3.990634257522893
"CCCNc1nnc(S(=O)(=O)CC)s1
",1.1536,0.839123436848,2.569463581643556
"COC(=O)[C@@H]1CC(/C=C/c2ccccc2)=N[C@H]1c1ccccc1
",4.075,0.768982238086,3.191917767453642
"CCC[NH+](C)C[C@H]1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])C1
",1.5484,0.474444853934,3.9491801915966622
"Cn1c(C[NH+](C)CCC(=O)NC2CCCCC2)nc2ccccc21
",1.4269999999999998,0.850887231699,3.4746061090230898
"O=C(c1cc(C2CC2)on1)N1C[C@H]2Cc3cnc(N4CCCC4)nc3[C@H]2C1
",2.3541,0.831915775823,3.6715637653544384
"CSC[C@@H](C)N(C)C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
",3.184,0.8369795807520001,3.313392303531929
"Cc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc4c(c2)OCO4)c3=O)cc1
",1.75712,0.711387947009,2.4828310619159097
"NC1=NC(=O)N[C@@H]1c1cncn1C1CC1
",0.3395,0.7460793186229999,3.849046079833165
"C[C@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1cc(F)ccc1N1CC[NH+](C)CC1
",0.4311,0.514637156594,3.6448255058956422
"O=C(N[C@@H](CO)c1ccco1)[C@@H]1C[C@H]1c1ccccc1
",2.2329,0.878456382037,3.1463566852407645
"COCCOc1ccc2nc(NC(=O)[C@H](Br)C(C)C)sc2c1
",3.6795,0.565913026524,2.726263250300315
"COc1cc(NC(=O)c2ccccc2F)ccc1NS(C)(=O)=O
",2.4581,0.876485873426,1.8015903224243812
"C[C@H]([NH2+]Cc1ccc(CSC(F)F)o1)c1cc2ccccc2o1
",4.3062,0.669232775654,3.8619596271099756
"CCSC1(CNC(=O)N(C)CC[C@H]2CCCC[NH+]2C)CCOCC1
",1.3874,0.730556214306,4.953502731339414
"CC(C)(C)c1[nH]nc2c1[C@@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2
",3.23338,0.7668072993889999,4.0668130642260865
"Cc1c(C(=O)N2CCC(C)(c3ccccc3)CC2)cnn1C(C)C
",3.96632,0.826757583755,2.488889979650178
"O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1
",-1.9726,0.404180743344,3.623436656762728
"Cc1ccc(S(=O)(=O)Nc2ccc(OCC[NH+](C)C)cc2)cc1C
",1.62754,0.8055327280779999,2.7049356011928154
"Cc1cc(C)n(CCN2CCN(C(=O)c3ccccc3Br)CC2)n1
",2.72044,0.801200059667,2.1030857451664886
"CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C)CC2)cc1
",2.95832,0.833771794667,1.7428278262619976
"N#CCc1ccc(S(=O)(=O)N2CCC[C@@H](CN3CCOCC3)C2)cc1
",1.48558,0.800047206165,2.7212485378652325
"COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc23)cc1
",5.4445,0.389193992554,2.4146887042609944
"CC[C@H](C#N)NC(=O)c1ccc(Br)s1
",2.54258,0.917956795222,2.995183251753197
"C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CSC[C@H]1C(=O)N1CCCC1
",3.2846,0.761317649017,3.1780252811730967
"C=CCN1/C(=N/C=C(\C#N)C(=O)Nc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21
",1.78898,0.460854562607,3.819839399547028
"CCOc1ccccc1NC(=O)c1ccc(C)cc1NC
",3.68772,0.8559531624860001,1.7575891223878417
"O=C(CNC(=O)NCc1ccccc1)Nc1ccc(Cl)cc1F
",2.917,0.779184763892,1.7385506605477978
"CS(=O)(=O)NCCC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",1.8174,0.906122133806,2.3991035394605102
"O=C(OCC(=O)N1CCCCCC1)[C@@H]1CCCN1C(=O)c1ccco1
",1.83,0.780964296933,2.616517768634461
"COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
",2.6017,0.5511973382750001,2.1977954807907256
"CC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1Cl
",3.9324,0.788890763942,1.9419743424515588
"O=C(Nc1cccnc1)NC1(c2ccccc2)CCCC1
",3.6726,0.877109222017,2.1554602457423435
"C[C@H](C(=O)NC(N)=O)N1CCc2cc(Br)sc2C1
",1.4521,0.8694271797700002,3.1083241484026383
"O=CN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
",-0.0267,0.594375393589,2.222929595459041
"Brc1ccc2cccc(Br)c2n1
",3.7598,0.652477234484,2.240403099869376
"Cc1ccc2ncnc(N[C@H]3CC[NH+]4CCCC[C@H]34)c2c1
",1.55982,0.886821868125,4.491201871452028
"CC(C)c1ccc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1
",4.0166,0.7725619031470001,1.9375097620465525
"CSc1nccc(N2CCC[C@H](c3nnc(Cn4cccn4)n3C)C2)n1
",1.9558,0.504491616631,3.2491325603830195
"CCC[NH2+][C@H](C)c1nc2ccccc2c(=O)n1C
",0.9679,0.8862145045759999,3.5499249584497345
"CC[C@@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)c1ccccc1
",4.6137,0.6734296424230001,2.5962827628121694
"COC(=O)C[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1ccccc1Cl
",1.5387,0.8339442125740001,2.950771400387872
"CCc1cccc2c(CCNC(=O)c3scnc3C3CC3)c[nH]c12
",4.0367,0.686283707392,2.663194008003396
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)COC[C@@H]1CCCO1
",1.378,0.778507327719,3.8572382418205042
"O=C(C[C@H](O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCCO2
",3.5635,0.865504332059,2.5148870454779395
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)[C@@H]1C
",3.1116,0.6800799018970001,3.1042988396434748
"OC1CCC([NH2+]C(Cc2ccccc2F)Cc2ccccc2F)CC1
",2.9855,0.82060853108,3.11877431309972
"COc1ccc2c(c1)[C@@H](Cc1ccccc1)C(=O)CC2
",3.5368,0.8291669782559999,2.5175827920402405
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
",1.8125,0.801452814946,1.8600558406704517
"Cc1ccc(OCC(=O)N[C@@H](C)CCCO)cc1C
",1.95944,0.796430974836,2.3284597067515658
"COC[C@H](Nc1ncnc2ncccc12)c1ccc(F)c(F)c1
",3.1026,0.7736580991590001,2.8885267599771094
"Cn1c(CCN2c3ccccc3Sc3ccccc32)n[nH]c1=S
",4.3230900000000005,0.6904896474529999,2.472024732790137
"CC(C)CN(c1cc(N)cc[nH+]1)C1CCCC1
",2.4879,0.868641703518,3.6054550433790182
"O=C([O-])c1ccc([C@@H]2CCCN(C(=O)Cc3csc4[n+]3CCCN4)C2)cc1
",1.1634,0.811820513601,3.864550334532528
"Cc1ccccc1NCC(=O)N[C@H](C)c1cccs1
",3.34582,0.8613797298170001,2.3267443221361823
"C[C@H]1C[C@]2(CCO1)C[NH+]=C(N)N2C1CCCC1
",-0.4224,0.676724223894,5.015356696186512
"Cc1cc(C)nc(Sc2ccc(NC(=O)[C@H]3CCO[C@H]3C)cc2)n1
",3.60814,0.8375612925779999,3.2120393829231264
"COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@@H](c1ccc(SC)cc1)N(C)C2=O
",2.0861,0.735502089689,3.424678884173355
"NC(=O)[C@]1([NH3+])CCC[C@@H](Sc2ccc(F)cc2)C1
",1.3264,0.8783050998690001,3.930612855603755
"[NH3+][C@H](CSc1ccccc1F)[C@H]1CCCc2cccnc21
",3.0434,0.872044015054,3.680735597332786
"O=C(c1c(F)cccc1F)N1CCN(Cc2ccc(OCC(F)F)cc2)CC1
",3.5667,0.683329559092,2.153508421001513
"C[C@@H]1CCc2nc3ccccc3c(C(=O)OC[C@@H]3CCCCO3)c2C1
",4.0855,0.7611298384849999,3.022434722690484
"CCCCC(=O)Nc1cc([O-])nc2nc(-c3ccccc3)nn12
",1.9936,0.781309924945,2.700639073673136
"C/C=C/C=C/C(=O)N[C@H](CC)c1c(C)nn(C)c1C
",2.73654,0.650797314518,3.3051293900094865
"COC(=O)c1sc2nc(CSc3ncccn3)[nH]c(=O)c2c1C
",2.1619200000000003,0.439603639855,2.523463559956083
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)N[C@@H]2CCN(c3ccccc3)C2)CC1
",1.7751,0.904666818159,3.0471268994936462
"CC(C)N1CCN(C(=O)C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CC1
",-0.557,0.702623280685,3.566990297502357
"C[C@@H](c1ccccc1)N(C)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
",1.8571,0.7701164939759999,2.7654662468945936
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+](Cc2cnc(-c3ccccn3)s2)C1
",2.5247,0.8233000661059999,4.2124788679733385
"CC[C@@H](c1ccncc1)N(C)Cc1noc(-c2ccoc2)n1
",3.3077,0.682970511824,3.2069040723368847
"Cc1nc(N)sc1SCC(=O)NC(=O)c1cccn1C
",1.4209200000000002,0.842239208852,2.6648254457410867
"CNC(=O)CNC(=O)Nc1ccccc1C(=O)NC(C)(C)C
",1.0824,0.6785152418629999,1.9980730312415176
"C[C@@]1(CNC(=O)N[C@H]2CCC[C@H](C(=O)[O-])C2)CCCO1
",0.1634,0.78863066933,4.044237047120264
"CSC[C@@H](CCO)NC(=O)N[C@@H](C)c1ccccc1
",2.1608,0.7204022540100001,2.9402751801029736
"C[NH+]1CCN(c2ccc(CNc3cnccc3C#N)cn2)CC1
",0.29508,0.869638218469,3.486685352767175
"CCc1cc(NC(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)n(C)n1
",3.6233,0.870170872079,3.2425896958888165
"Cc1cccc(C2=CCN(C(=O)c3c(C(C)C)nn(C)c3Cl)CC2)c1
",4.434819999999998,0.779250715395,2.617867958584668
"C=CCNC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",0.8274,0.746805578938,3.3417458442283166
"Fc1ccccc1NC1CC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)CC1
",2.4608,0.824167612668,3.2355929105163224
"Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3)nc2c1
",4.42134,0.559172963613,2.3717441579618037
"CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1
",2.5484,0.692348268993,2.093444408700712
"O=C(Cc1c[nH]c2ccccc12)NCCN1C(=O)CNC1=O
",0.3784,0.712028301271,2.281648631912031
"Cc1ccc([C@@H](CNCc2cccc(C#N)c2)N2CCOCC2)cc1
",3.0298,0.8717252479009999,2.5745218518799837
"C=CCN(Cc1cccs1)C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1
",3.3244,0.6900728954559999,2.7282028306532897
"COc1cc(C(=O)N(C)C)ccc1NC(=O)N(C)C1CCCCC1
",3.1934,0.906671516375,2.1104425941998084
"CN1CCC[NH+](C[C@H](O)COc2ccccc2C[NH3+])CC1
",-1.6114,0.6272348011469999,4.7120230500440075
"c1cc(N2CC[NH+]3CCC[C@@H]3C2)ccc1N1CCCCC1
",1.5442,0.8925249685879999,4.047092830263791
"CC(C)(C)C(=O)NCCC1=CCCCC1
",3.0392,0.703176455148,2.329163137565644
"CCS(=O)(=O)CCNC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
",2.3252,0.778758373804,4.243249628743063
"C[C@H]([NH2+][C@H](C)c1nc2ccccc2n1C)C(=O)N1CCCCC1
",1.5987,0.939773590886,3.624524232171473
"Cc1cccc(-c2nc(CN3CCOCC3)c(C)o2)c1
",2.79064,0.855657698407,2.043279455868893
"C[C@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1[C@H](O)C2
",3.8792,0.7104604534919999,4.1493499026944125
"CC(C)C[C@H](C)N(c1ccc2[nH]ccc2c1)S(=O)(=O)Cc1cccc(C#N)c1
",4.81058,0.5961213168330001,3.184544343392673
"CC(C)C(=O)Nc1ccc(NC(=O)N(C)Cc2ccncc2)cc1
",3.34,0.868462265576,1.9354323447477668
"Cc1[nH]ncc1CCCNC(=O)N(C)Cc1ccc2c(c1)OCO2
",2.22102,0.798215915714,2.415082971214097
"CCCC(=O)N1CCC(c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1
",3.0252,0.817244630103,2.440397288252408
"N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccccc1
",3.75748,0.612677755219,2.242856052742944
"C[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C
",0.4297,0.754405126724,3.1676123030835988
"Cc1cccc(N2C(=O)/C(=C/c3csc(-c4ccccn4)n3)c3ccccc3C2=O)c1
",5.24112,0.321686281611,2.449329857448552
"Cc1ccc(-c2n[nH]cc2CN2CCC[C@@H](C[NH+]3CCCC[C@@H]3C)C2)o1
",2.64742,0.8618282286229999,4.735097777051365
"CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CC[NH+](C)CC1
",1.3606,0.741821527725,3.0388800077920672
"CCCN1C(=O)/C(=N/NC(=O)[C@H]2C=C(C)N=N2)c2ccccc21
",2.0017,0.8665953222120001,3.4961462758458537
"CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1[NH2+][C@H](C)C1CCOCC1
",0.9992,0.8474238938850001,4.351161299427933
"CCc1cnc(NC(=O)CNC(=O)c2ccccn2)s1
",1.469,0.8817235162899999,2.1484574957962947
"CCOC(=O)CCSCC(C)C
",2.3288,0.475383169068,2.173984830638608
"CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(C)c(F)cc2F)C1
",1.56242,0.921778197318,2.6942686706093752
"O=C(c1ccco1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1
",2.5068,0.8600948598810001,2.8194652811730982
"CC[C@@H](C)NC(=O)Cn1ncc2c1-c1ccccc1OC2
",2.3572,0.938726606445,2.790971306736143
"Cn1c(=O)c([N+](=O)[O-])c(N2CCCC2)c2ccccc21
",2.0469,0.622878039605,2.2291754107760506
"CS[C@H]1CCCC[NH+](CN2CCCCC2=O)C1
",0.7568,0.820696692621,4.6734734054869325
"Cc1cc(CS[C@@H](C)c2nc(C(C)(C)C)no2)on1
",3.65792,0.8290765572769999,3.3400357422545275
"C[NH+](C)CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)nc1
",0.94208,0.736810388486,3.124839864939185
"C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCc1ccccc1
",3.7304,0.584681226532,2.4802926903938545
"CC[NH2+][C@@H]1CCC[C@@H]1CCS(=O)(=O)c1cccc(OC)c1
",1.611,0.839202017218,3.9006699209696936
"O=C(Nc1ccccc1F)[C@@H]1CC([O-])=Nc2nc3ccccc3n21
",2.1492,0.7869777960109999,3.1415158080197445
"CSc1nc(Cl)cc(NCC2CCN(C(=O)OC(C)(C)C)CC2)n1
",3.9109,0.474390751334,2.511114622171837
"CC(C)Oc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1
",3.0609,0.8919447850100001,1.86465163292228
"Cc1nc2cc(NC(=O)CC34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)ccc2o1
",5.19872,0.6902449051489999,4.8362181712610015
"CCN(CC)S(=O)(=O)N[C@H](C)c1ccc(Cl)s1
",2.6387,0.8741903005130001,2.9834527296829916
"COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)c1
",0.1077,0.7092315263369999,3.205715314355474
"CN(C)C(=O)Cc1ccccc1NC(=O)NCCc1ccc(F)cc1
",2.8206,0.841521623042,1.9246617856271941
"C[C@H]1CN(C(=O)c2cccc(OCC(F)(F)F)n2)C(C)(C)CO1
",2.6622,0.850634096293,3.3760887496003877
"Cc1ccccc1C(C)(C)CNC(=O)N1C[C@@H](C)O[C@H](C)C1
",3.0914200000000003,0.92055587216,3.059865863721674
"CC(C)(C)c1n[nH]c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
",4.1804,0.6394796716160001,2.879294627954918
"CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(s1)S(=O)(=O)CC2
",2.1912,0.720358751949,3.083630733925217
"CCNC(=O)CC[NH+]1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
",0.27172,0.7608757338140001,3.2840424125405843
"C[C@H]([NH+](CCC(=O)[O-])C(C)(C)C)C1(C)CC1
",-0.0016,0.738947694047,5.197423674190942
"COc1ccc(NS(=O)(=O)N2CCCCC2)cc1OCC(F)(F)F
",2.7789,0.833530702102,2.2324859508431647
"CN(Cc1ccccc1Br)C(=O)[C@H]1CCCCC[C@H]1[NH3+]
",2.5983,0.842800466696,3.4654537414867947
"Cc1ccc(NC(=O)COC(=O)C2C[C@@H]3CC[C@H](C2)C32SCCS2)cc1C
",4.39764,0.720702839899,4.70372294586628
"COC(=O)Nc1ccccc1C(=O)NCc1cc(C#N)ccc1F
",2.80568,0.897331349551,2.0149588659877224
"O=S(=O)(CCO)NCc1ccccn1
",-0.5067,0.7222301462999999,2.2265113549229074
"COc1ccc(OC)c(CN2CCN(C(=O)c3ccc4c5c(cccc35)CC4)CC2)c1
",3.9136,0.611429277622,2.215429857448552
"Cc1ccc(O)c([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
",4.5670199999999985,0.614423533577,2.4778975437525257
"CCC[NH2+]C[C@H](Cc1csc(C)n1)c1cccc(Cl)c1
",3.4046199999999995,0.76482412055,3.7557071254201078
"O=C(c1csc(-c2ccsc2)n1)N1CCSc2ccncc21
",4.0191,0.6785197226430001,2.8209389784885337
"CC(=O)c1cccc(OC[C@H](O)CN2CCO[C@H](c3ccc(Cl)cc3)C2)c1
",3.3558,0.721882220074,2.8900668799613514
"C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1nnc(-c2cccs2)o1
",5.4857,0.34347062335,3.0473823484127944
"CC[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(SC)nc2)C1
",0.1251,0.607456045695,4.118200692970288
"C[C@@]1(C(=O)N(CCO)CCO)CCCO1
",-0.6313,0.670257017309,3.409059454263613
"Cc1ccccc1[C@@H](C)NC(=O)C(=O)Nc1ccc(OC2CCCC2)cc1
",4.13232,0.7520933945899999,2.478619841948189
"COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCN(C(=O)c2ccco2)CC1
",0.1758,0.550833232782,3.275739190232281
"CC(=O)N1CCCc2cc(NC(=O)[C@@H](C)Cc3c(C)n[nH]c3C)ccc21
",3.1429400000000003,0.873243134392,2.9705037142291744
"Cc1nc2c(s1)[C@H]([NH2+]CCOc1ccccc1Cl)CCC2
",3.12472,0.847297438457,3.8051065904688035
"C#CCNC(=O)N(C)Cc1ccccc1Cl
",2.1146,0.8046215582709999,2.2315100138098694
"COc1cc([C@H]2[C@@H]3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc(OC)c1OC
",3.64372,0.585892208928,3.9129971319100565
"Cc1ccc(OCCCNC(=O)Cc2ccc(C)c(O)c2)cc1
",3.1368400000000003,0.761763627233,1.8284398913170288
"COCCN1CC2(CCC1=O)CCN(c1nc(C)cc(C3CCC3)n1)CC2
",2.9079200000000003,0.78866140433,3.222712149640497
"CCOC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)CC1
",2.7348,0.612128265735,2.1555682679189108
"CCOC(=O)c1ccc(NC(=O)[C@@H](C)OC)cc1
",1.8367,0.8162916300309999,2.0990299568798765
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",1.8673,0.675631033702,3.7613470499902864
"O=C(C[NH+]1CCC(O)CC1)Nc1ccc(Br)cc1
",0.4272,0.773816162102,3.474735787982864
"CCn1nc(NCc2ccc3c(c2)OCO3)cc1C
",2.55222,0.914543993253,2.2741588735944465
"O=C(O[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCC2
",2.3609,0.621434662584,3.0427103642865045
"Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)c1
",2.19756,0.671289200052,2.7380863809618283
"O=C(NCCCN1CCCCCC1=O)c1cccs1
",2.2706,0.842890509299,2.042862649818224
"Cn1nc([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)cc1C[NH+](C)C
",1.2863,0.835994023521,3.6701402526907114
"Cc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
",4.11652,0.626490395481,2.1941088416903813
"CN(CC[NH+](C)C)C(=O)Nc1ccc(F)c(F)c1
",0.573,0.82944326195,3.1390298490688378
"CCCC(=O)Nc1cccc[n+]1Cc1ccccc1
",2.761,0.814205756353,2.358456775692348
"CC(C)[C@H](C)N(C1CC1)S(=O)(=O)N1CCc2ccccc2C1
",2.7984,0.8309701045899999,3.040846428106116
"CC[C@H](CCO)CNC(=O)c1c(F)cccc1OC
",1.9727,0.799666281517,2.596856748171687
"O=C(Nc1ccccc1O)c1ccc(COCC(F)(F)F)cc1
",3.7234,0.800417547546,1.9021549172046035
"Cc1nc(-c2cccc(CNC(=O)C(=O)c3c(C)nn(C)c3C)c2)n[nH]1
",1.62956,0.540782306331,2.4957141048482754
"CCCNC(=O)Nc1ccc(OCC(F)(F)F)cc1
",3.1592,0.855426108025,1.842125274885463
"COCC[C@H](C)NC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.4187,0.752356061979,3.974667721676786
"CCn1cc(NC(=O)[C@@H]2OCC(=O)N(C)[C@H]2c2ccccc2F)cn1
",1.5791,0.920078729937,3.3886747317225483
"COc1ccc(-c2ccnc3nc(CCc4ccc(OC)c(OC)c4)nn23)cc1
",3.6023,0.468069159064,2.2731231632794664
"Cc1cc(S(=O)(=O)NC[C@@H]2CCO[C@@H]2c2ccccc2)c(F)cc1F
",3.32932,0.866002853074,3.150950116337933
"O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C/c3ccccc3F)SC2=S)c1
",0.9585,0.5636400043600001,3.1149128641249235
"CNC(=O)CN1CCC([NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)CC1
",0.799,0.7826863337759999,3.736682652722978
"CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1C[C@H](C)O[C@H](C)C1
",3.984,0.802465702163,3.351127740006309
"COc1ccc(O)c(C(=O)N(C)C[C@H]2CCC[NH+]2C)c1
",0.1499,0.846145562601,4.126094875352927
"CCCCCCC(=O)N/N=C/c1ccc(O)cc1
",2.8127,0.439676138425,1.8928805843629581
"Cc1noc(C)c1CSCC(=O)N(C)[C@H](C)CC(C)C
",3.41764,0.757842873463,3.0093004337999103
"C[C@@H]1C[NH+](C[C@]2(C)CC[NH2+]C2)C[C@H]1C
",-0.8695,0.603104226581,6.651739981968725
"CSc1ccc(NC(=O)Cn2cc(NC(C)=O)cn2)cc1
",2.2021,0.832762308707,2.048034493965416
"Cc1c(C(=O)NCCCn2cccn2)cnn1C
",0.74512,0.8061231771840001,2.259999136399156
"CCN(C)C(=O)c1cccc(C(=O)NCC[C@@H](O)c2ccccc2)c1
",2.632,0.811292908892,2.4048127686344625
"COc1ccc(C(C)(C)C)cc1C(=O)Cl
",3.3717,0.70928082764,1.977353237147112
"CCn1nc(C(=O)NCCc2cccc(F)c2)c(=O)c2cc(F)ccc21
",2.6671,0.760615715323,2.18466700263542
"CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(C)cc2)[nH]c1=O
",4.11564,0.489724003151,2.5827276073988252
"C[NH2+]C1CCC(N(C)C(=O)c2ccc(=O)[nH]c2)CC1
",-0.0487,0.827371575184,3.4043662149323537
"Cc1cc(C)c(C)c(OC(=O)[C@@H]2CC(=O)N(C(C)C)C2)c1
",2.77416,0.631058971768,2.7762282847581226
"COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H](C)c2cn(C)nc2C)c1
",2.20802,0.81584289347,2.742944047986299
"C[C@H]([NH2+][C@@H]1CCN(c2ccccn2)C1)c1ccc2c(c1)OCCCO2
",2.1462,0.929795170344,3.8154677759755935
"COCc1cc(NC(=O)N[C@H](C)c2cccc(-n3cccn3)c2)ncn1
",2.6914,0.708193230845,2.9201774834599434
"CC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
",2.6646,0.621363516699,1.7817798578931665
"COc1ccc(OC(=O)[C@H]2CCO[C@@H]2C)c(C(C)(C)C)c1
",3.3231,0.621659366937,3.2006285156310543
"C[C@H]1CCC[NH2+][C@H]1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",-0.6723,0.752868885828,4.709711132960144
"COc1ccccc1-c1nc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cs1
",3.2068,0.732563781768,2.934149995998577
"CC(C)CC[C@@H](C)NC(=O)N1CCc2ccccc21
",3.5834,0.8595918428270001,2.503279155227622
"COc1ccc(CCNC(=O)[C@@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1OC
",3.4111,0.7513017182089999,3.1044770887236566
"C/C=C/c1cc(C(=O)NCc2ccc(-n3cncn3)nc2)cc(OC)c1OC
",2.6426,0.676244004848,2.526412160047279
"CC(=O)N1C(=O)/C(=N\Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc21
",4.0681,0.768258916646,2.4188307895720036
"C[C@H]1C[C@@]1(O)[C@@H]1CCOc2ccccc21
",2.3236,0.7613978754649999,3.507816183719557
"CCOc1ccccc1N[C@H](C)[C@@H](C)O
",2.2665,0.7829128893039999,2.6635096403482166
"C/C(=N\NC(=O)COc1cccc(Cl)c1)c1ccc(N)cc1
",2.8414,0.501949094356,1.96765040433316
"O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)NCC(F)(F)F
",1.2013,0.479679048289,2.412069788212841
"CC1=C(C(=O)OCCC(C)C)[C@@H](c2ccco2)NC(=O)N1
",2.4968,0.8161250612530001,2.9182392642958237
"C[C@H](CNC(=O)CCc1ccc(C#N)cc1)N1CCc2ccccc21
",3.05828,0.873502751463,2.6183523840190777
"C[C@@H](C(=O)[O-])[NH+]1CCc2n[nH]c(C(c3ccccc3)c3ccccc3)c2C1
",0.6693,0.7140900353849999,4.3775879358285605
"O=C(CO/N=C/c1ccccc1F)N1CCc2ccccc21
",2.7655,0.639540801619,2.222147876417526
"COc1cccc(CN(C)C(=O)Nc2ccc(Cl)cc2C)c1
",4.32092,0.873849959404,1.7961165476028995
"Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)NC2CCCC2)c(C)c1
",4.30176,0.7526148308939999,1.9753960548866158
"O=C(Nn1cnc2ccccc21)c1cccc(F)c1
",2.5593,0.7629984368230001,1.9990509015664768
"C[NH2+]CC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1
",1.3292,0.8841836653899999,3.4333743315079825
"Cc1cccc(N2CCN(Cn3cnc(-c4cccc([N+](=O)[O-])c4)n3)CC2)c1
",2.94142,0.49702200002,2.3732092540643723
"C[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)c1ccc(Br)cc1
",1.9567,0.80235297898,2.577221734494642
"CN(Cc1ccccc1)C(=O)[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1
",2.7935,0.8686536627500001,3.7064902811730978
"C[C@@H](NC(=O)c1ccc(Cn2cccn2)cc1)c1ccc(S(N)(=O)=O)cc1
",2.0698,0.681182422729,2.4641235671703363
"Cc1cc(C)c(-c2ccn(C(=O)c3snnc3C)n2)[nH]1
",2.34346,0.785405843321,3.2185968393474815
"Cn1ccc(C(=O)NC[C@H](O)c2ccc(Cl)cc2)cc1=O
",1.5021,0.907722279996,2.5180448345876005
"Clc1ccc(SCCN2CC[NH+](CC3CC3)CC2)cc1
",2.0426,0.807978299438,3.5041012065320216
"CCC(=O)Nc1ccccc1-c1nc2ccccc2n([C@@H](C)C(=O)Nc2cccc(C#N)c2)c1=O
",4.48338,0.416391608723,2.8263094414009924
"c1cncc(CNCC2([NH+]3CCCCC3)CCCCC2)c1
",1.9429,0.8719293977860001,3.686689774278324
"CC(C)[C@H]([NH3+])c1nc(-c2ccoc2)cs1
",2.3421,0.8688969590719999,3.8688922336793197
"CC1CCN(S(=O)(=O)NC[C@H]2CCOC2)CC1
",0.5892,0.821710058805,2.9068484989137597
"COc1cc(OC)c(NC(=O)[C@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl
",3.1731,0.580377375464,3.392974024489848
"COC(=O)[C@H]1CCC[C@H]1NC(=O)CCCc1cc(F)ccc1F
",2.7454,0.814069551832,2.9355466064318283
"O=C(NCCCn1cc[nH+]c1)c1cc(C2CC2)[nH]n1
",0.7228,0.7637723085670001,3.589573698769273
"C[C@@H](NC(=O)NCc1ccc(Cl)s1)c1ccc2c(c1)CCO2
",3.8968,0.8601547123459999,2.716584669864357
"O=C(NCC1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1)c1c[nH]c(-c2n[nH]c3ncccc23)c1
",4.4061,0.314591212635,2.81119890665833
"Cc1noc(C)c1NC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1
",3.41974,0.909356793632,2.4749613460667543
"Brc1cc2c(cc1CN1CC[NH+](Cc3ccc4c(c3)OCCO4)CC1)OCCO2
",1.8922,0.757129900297,3.4161033830596867
"CN(C)c1ccc(N2CC(=O)N3CCC[C@@H]3C2=O)cc1
",1.0902,0.8206919525249999,2.7161293058712364
"O=C(CCC(F)(F)F)NCc1ccc(Cl)nc1
",2.6937,0.84791767346,2.160410728997748
"COCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1
",0.6939,0.879696040803,1.9058003498969107
"C[NH2+]Cc1cccc(OC)c1
",0.3884,0.68032470979,3.018943760614848
"CC(C)[C@](C)(O)CNC(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1
",2.5986,0.455060424284,3.2042302403794984
"C[NH+](C)CCN1C[C@@H](C(=O)Nc2nc(-c3cccs3)cs2)CC1=O
",0.8031,0.8088319224060001,3.6462953771718194
"C[C@H](c1ccncc1)N(C)C(=O)C1=NNC(=O)CC1
",0.867,0.889344533688,3.0720582553727587
"O=C(Nc1ccccc1S(=O)(=O)N1CCCCC1)c1cccc2ncccc12
",3.6617,0.711542354279,2.003764809619927
"C[NH+]1CCN(CCNc2ccc([N+](=O)[O-])c(N)n2)CC1
",-1.1858,0.488543683862,3.669160575611217
"CNc1nc(Nc2ccc(F)cc2)c2cnn(-c3ccccc3)c2n1
",3.7399,0.5778304443600001,2.14109570403755
"Cc1ccc(OC[C@H](C)Nc2ncnc3ccsc23)cc1
",3.87912,0.751280213263,2.683179982650392
"COC(=O)C[C@@H](C)NC(=O)Nc1cccc(CC(F)(F)F)c1
",2.8645,0.814247046656,2.64090700176974
"CCC(CC)OC(=O)c1scnc1C1CC1
",3.3659,0.725402440079,2.891389384439241
"Nc1ccc2oc(CSc3n[nH]c(=O)n3C3CC3)nc2c1
",1.922,0.56694402947,2.65272208197063
"CC(C)Oc1cccc(/C=C2\SC(=S)N=C2[O-])c1
",2.6052,0.7950093938889999,3.0378609644534524
"CCCC[C@@]1(C)[NH2+]CCN2C(=O)CS[C@H]21
",0.4138,0.777405577124,4.865391119844329
"C[C@]1(C2CC2)Nc2ccccc2C(=O)N1CCc1ccccc1
",3.9232,0.897125247675,2.8568799068302564
"Cc1csc(CCNC(=O)c2n[nH]c(C3CC3)n2)n1
",1.41952,0.874368071817,2.7231156101911833
"CCc1nc2ccccc2n1C1CC[NH+](CCCO)CC1
",1.2009,0.8786534930700001,3.5698711109744146
"CCCCS[C@@H](C)C(=O)/N=c1\[nH]c2ccccc2n1CC
",3.3384,0.8169329913240001,3.4001928451976813
"O=C(COc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1
",3.7498,0.8290314325720001,1.8666006969666051
"COc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(Cl)cccc3s2)cc1
",3.1397,0.648791930076,2.9230383100161585
"Cn1nc(-c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O
",3.8353,0.342421957669,2.2495594259649216
"C[C@@H](Cc1nnc(SCc2ccc3ccccc3n2)o1)c1ccccc1
",5.2563,0.422859046102,2.7216444484949083
"CN(C[C@H]1CCCN(S(C)(=O)=O)C1)c1cc[nH+]cc1N
",0.1907,0.8820856994320001,4.030447677499607
"COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C#N)cc2)[NH+]2CCCC2)cc1
",1.04158,0.648084458105,3.6385616903089817
"Cc1cc(F)ccc1S(=O)(=O)N1CCOC[C@H]1CCO
",0.90602,0.911041657113,2.8550879572198866
"O=C([O-])[C@H]1CCC(=O)N(C[C@@H]2COc3ccccc32)C1
",0.1511,0.8068810220110001,3.618822148080201
"CCC[C@H](C)NC(=O)[C@H]1CCC[NH+](Cc2ccc(N3CCCC3)nc2)C1
",1.7815,0.7858842953280001,4.188521169763916
"N#C[C@@H]1CN(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2=O)CCO1
",1.76938,0.874703453552,3.3954867329607468
"C[C@H]1C[NH+]=C(N2CCN(Cc3cc(O)ccc3Br)CC2)S1
",0.8442,0.821599609401,3.823508999043836
"O=C(NNC(=O)c1c(O)cc(F)cc1F)c1ccc(COc2ccccc2)o1
",2.9172,0.578728342838,2.3059317900375422
"Cc1csc(NC(=O)CCNC(=O)OCc2ccccc2)n1
",2.7065200000000003,0.8537390313619999,1.911991489054888
"Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c(C)c1
",3.00654,0.5381727036249999,1.9500241505861755
"CC/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1CC
",2.9001200000000003,0.782012197097,2.659055118299607
"O=C(N[C@@H]1CCCNC1=O)[C@H]1COc2ccc(F)cc2C1
",0.7716,0.8599718517239999,3.112882280813241
"Cc1cc(N2CC[C@@H]([N+]3=CCCC3)C2)c(Cl)cc1[N+](=O)[O-]
",3.01242,0.484588932545,3.869927134637056
"Cc1cccc(NC(=O)CNC(=O)CNC(=O)Cc2ccccc2)c1
",1.40862,0.7200759554430001,1.72840573238466
"Cc1cc(C(=O)NC[C@@H](C)Oc2ccccc2Br)on1
",2.94282,0.901396054062,2.698171338838268
"Cc1ccc(OCCC[NH+](C)CC(=O)N2CCOCC2)cc1C
",0.44584,0.757134912203,3.4615521930056183
"COCCN(Cc1ccco1)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
",3.6913,0.460634124613,2.4443162415937607
"CCC[NH2+][C@@H]1[C@@H](N2CCC[C@H]([NH+](C)C)C2)CCCC1(C)C
",0.516,0.7745892240800001,5.442976552721815
"CN1C(=O)CC[C@H](C(=O)Nc2cnn(CCc3ccccc3)c2)[C@H]1c1ccc(F)cc1
",3.8131,0.639177404346,3.0620835221511435
"O=C([O-])c1cc(Br)ccc1OCc1ccc(O)cc1
",2.0972,0.939607694905,2.265057651797376
"COc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1
",3.58474,0.5854365570269999,2.7075599972107787
"Cc1cccc(O[C@H](C)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c1
",3.2204200000000003,0.72959724015,2.816211102027683
"CSCC[C@H](C)N(C)C(=O)Nc1ccc2c(c1)C(=O)CCC2
",3.8109,0.8697374229260001,2.9320284457605914
"CCOc1ccc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1
",3.2464,0.7739168866600001,2.269155659976315
"CC(=O)c1nnc2ncnn2c1C
",0.03032,0.59054778081,2.7706205192395945
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N(C)CCC1CCCCC1
",3.2872,0.883818544586,3.265184035444493
"Cc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n(Cc3ccccc3F)c2=O)cc1
",1.79882,0.637837929423,2.7806977803482624
"O=C(Cn1nc2ccc(SC3CCCCC3)nn2c1=O)NCCc1ccc(Cl)cc1
",3.3281,0.591968949106,2.618163687910604
"COc1cc(F)ccc1NC[C@@H]1CSc2ccccc21
",4.1357,0.878930313289,2.8010326594142434
"Cc1cnc(C(C)(C)NS(=O)(=O)c2ccc(C#N)cc2)s1
",2.5368,0.936145018256,2.69278289168723
"C[NH+](C)[C@@H](CNC(=O)C1CC1)c1ccc2c(c1)OCO2
",0.1271,0.825231813287,3.5890427674096967
"Cn1cc(NC(=O)Nc2cc(Br)ccc2Cl)cn1
",3.48,0.8664668642829999,2.056894195222684
"COCCOc1ccc(CNC(=O)c2cccc3[nH]ccc23)cn1
",2.5181,0.653602652826,2.1707701666273813
"CC(C)N(Cc1cccs1)C(=O)NCc1ccccc1
",3.8683,0.861158241065,1.961976524136379
"O=C(CCOC1CCOCC1)N[C@@H]1CCOc2ccccc21
",2.2121,0.908476531731,2.78038358786943
"CCOc1ccc(O)c(C[NH+](CCO)[C@H]2CCc3ccccc32)c1
",1.8556,0.731830521638,3.978846848986474
"CSc1ccc(N[C@H]2CCO[C@]3(CCSC3)C2)cc1
",3.8751,0.8265576904749999,4.0325080924073635
"CCc1ccc2oc(-c3cccc(N)c3)nc2c1
",3.6394,0.67516635014,1.9952352484771223
"CC(C)(C)NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1)N2
",4.747,0.646057169191,3.3988970834338237
"C[NH+]1CCN(C2=NC(=O)[C@H](C#N)C3(CC[NH+](Cc4ccccc4)CC3)[N-]2)CC1
",-1.15592,0.715030621275,6.0646683873560825
"Cc1cc(C)cc([C@H](O)C(C)(C)[NH+]2CCCCCC2)c1
",2.5743400000000003,0.8692018504160001,4.053938306870237
"Cc1ccc(C(=O)NNc2ccc(F)c(F)c2F)cc1Br
",3.93172,0.622485125588,2.1852581953309542
"Cc1ccnc(Sc2cc3c(cc2Br)[C@@H](N)C(=O)N3)n1
",2.65062,0.810456912465,3.416133976200906
"COc1cc([C@@H]2OC(c3ccccc3I)=NN2C(C)=O)cc(OC)c1OC
",3.5561,0.595687755146,3.0446345712189187
"CC1=NC(=O)[C@@H](CC(=O)NCc2ccc(C)cc2)C(C)=N1
",2.03702,0.923534261266,3.0287697682746053
"O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1)[C@@H]1Cc2ccccc2CN1
",2.8191,0.351363791873,3.1679688096649965
"COCCc1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2)n1N
",1.6085200000000002,0.594628181926,2.6858108727393475
"CCc1nn(C)c(OC)c1CN1C[C@@H](C)S[C@H](C)C1
",2.3169,0.8494012446960001,3.6772174263907953
"C[C@@H]1C(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(=O)N1c1ccc(F)cc1
",2.025,0.750748414091,2.6071202806586946
"CCOc1cc(/C=C/C(=O)N[C@@H](C)c2c(C)noc2C)ccc1OC
",3.58934,0.757827975087,2.818293437530784
"C[C@H](NC(=O)C(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccncc1
",2.0243,0.827808943365,2.5825150967655564
"CCCC[C@H](NC(N)=O)C(=O)N1CCC[C@H]1c1c(C)n[nH]c1C
",1.91714,0.749617719224,3.3294900817065534
"O=C([C@H]1CCOC1)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.3562,0.859912065694,2.9427836865417394
"C[C@H]1[NH2+]CC[C@H]1C(=O)N1CCC(NS(C)(=O)=O)CC1
",-1.5016,0.7025730339990001,4.135139024023932
"Cc1ccc(/C=N/Nc2ncnc3sccc23)cc1
",3.44572,0.572126086554,2.2685558116563875
"C[C@@H](COc1cccc(F)c1)[NH2+]C[C@@H]1CNc2c(C(N)=O)cnn2C1
",0.1937,0.6820136954549999,4.3816839160593375
"Cc1ccc(-c2ncc(C[NH+]3CC[C@H](Cc4cnn(C)c4)C3)s2)cc1
",2.49952,0.76398532522,4.2248423096241
"Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)[NH2+][C@@H]2C)c1
",0.77612,0.874999557834,4.05665567707921
"CNC(=O)Nc1ccccc1
",1.4379,0.630807413755,1.3704966142128612
"CCOC(=O)N1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
",2.4697,0.730513040445,2.0422840749551816
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCCC[C@H]2C)c1
",2.5566,0.879181021891,2.744217402183212
"CCCCC(=O)Nc1ccc(Cl)nn1
",2.2587,0.836721825133,2.0475728933844457
"O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccc(-n2cnnn2)cc1
",2.2677,0.589245871694,2.377357117604125
"Cc1cccc(NC(=O)[C@H]2CCC(=O)N2Cc2cccs2)n1
",2.58122,0.940738633016,2.7959077467874334
"Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccc(F)cc1
",2.2228,0.5583707852359999,2.2046552369703547
"Cc1cccc(-c2nc(C)nn2CC(=O)Nc2ccccc2C)c1
",3.50906,0.7818512749009999,2.012981899012642
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCN(Cc2ccccc2)CC1
",1.24242,0.600187548561,3.038230856942917
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1cccc2c1OCO2
",3.1628,0.8461972281360001,2.5973940998969103
"COCc1nc(C)cc(NCCC[NH+]2C[C@@H](C)C[C@@H](C)C2)n1
",1.29422,0.7540812084209999,4.662684089596193
"COc1c(C)cc(-c2cc(Cl)ncn2)cc1C
",3.42244,0.748512247897,2.2363962054084787
"CCc1nnc(N2CCN(c3ccc(N)[nH+]c3)CC2)c(C#N)c1CC
",1.1959799999999998,0.910595972077,3.5020161332513986
"COC(=O)[C@]1(F)CCN(C(=O)c2cc(C)n(C)n2)C1
",0.45572,0.746696919487,3.2942452271135583
"C[C@@H](NCCc1cn2ccccc2n1)c1nc2c(s1)CCCC2
",3.5629,0.760499149479,3.1241186357483963
"Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)s1
",2.86742,0.635722906917,2.1578398407032413
"CS(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cc3cccnc23)c1
",3.544,0.7562694886489999,2.0095815984791123
"O=C(/C=C/c1ccc(F)cc1[N+](=O)[O-])NCC[C@H](O)c1ccccc1
",2.987,0.454085028905,2.6708587027003965
"CC(C)c1cc([C@H]2CCCN2C(=O)Cc2ccccc2F)on1
",3.8433,0.833551273338,2.8099756249582817
"CCn1cc(C[NH+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c2ccccc21
",3.2004,0.664664164028,3.99910193153946
"COc1ccc(Nc2ccc(C#N)cn2)cc1OC1CCCC1
",4.02688,0.8705245364920001,2.193214859081758
"[NH3+]CCOCc1nc(Cc2ccc(F)cc2F)no1
",0.6971,0.797516824236,3.0112438153193883
"CCn1cc[nH+]c1CCC[C@@H](O)C1CC1
",1.4157,0.763629893143,4.423651574338661
"Cc1cccc(CNC(=O)NC[C@@H](C)C[C@@H](C)O)c1
",2.20122,0.7395095712720001,2.7824390240239314
"CCc1nc([C@H]2CCCN(c3ncnc4ccsc34)C2)no1
",3.0207,0.731847912606,3.149130096745168
"O=C(Nc1ncccc1Cl)c1ccc(Cl)cc1
",3.6407,0.878370499803,1.646486774148249
"CC[C@@](C)(NC(=O)NCCc1cscn1)C(=O)[O-]
",-0.0966,0.777815165654,3.524341730820222
"Cc1cccc2c(=O)n(CCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)cnc12
",2.47132,0.703304087875,2.16790525935002
"Cc1[nH]c2ccccc2c1C(=O)N1CCN([C@@H]2CCSC2)CC1
",2.73962,0.915987382741,2.846145943778384
"Cc1cc(C)c2nc3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n3c2c1
",3.13974,0.550379313381,2.4963437636491697
"CC(C)CN(C)c1ccccc1[C@@H](C)[NH3+]
",2.0817,0.808334457219,3.2954634974155836
"CCC1(CC)CC[NH+]([C@@H]2CC[C@@](N)(C(=O)[O-])C2)CC1
",-0.5286,0.748934594847,5.465887544733992
"Cc1nn(CC(C)C)c2sc(C(=O)N[C@H](C)c3ccccc3)cc12
",4.55322,0.707142616454,2.6469719254260244
"C[C@H](CNC(=O)/C=C/C1CC1)Oc1ccc(Cl)cc1
",3.1897,0.8004480977339999,2.7203189230070097
"C[C@@H](C(=O)N1CCOC[C@H]1C1CC1)n1ccnc1-c1ccccc1
",2.7485,0.8636378801160001,3.265601364036641
"Nc1ccc(F)c(C(=O)O[C@@H]2CCO[C@]3(CCOC3)C2)c1
",1.9028,0.670376723619,3.932138428655677
"COc1cccc(-c2cnc(CN3C(=O)C[C@](C)(CC(C)C)C3=O)o2)c1
",3.6615,0.71891149698,3.1473210219214813
"C[C@@H]1Cc2ccccc2N1CC(=O)NCCc1ccc(OC(F)F)cc1
",3.3979,0.806555271401,2.5722333919838523
"C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O
",1.0685,0.7089173640109999,2.8067056509262507
"CCc1nn2c(=O)cc(COc3cccc(C)c3C)nc2s1
",2.90924,0.7363556947840001,2.360807476293456
"CC1CCC([NH2+][C@@H]2CCCC[C@H]2[C@@H]2CCCC[NH2+]2)CC1
",1.8032,0.795959161284,5.3465002944661375
"O=C(Nc1ccccc1)c1cccc(N2C[C@@H](C(=O)Nc3cccc(Cl)c3)CC2=O)c1
",4.5839,0.59032614744,2.362701502265921
"CC[C@H](CCO)NC(=O)NC1CC[NH+](CC(C)C)CC1
",0.1499,0.552137600866,4.296444880296808
"O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
",2.2852,0.61911859624,2.8924203317099444
"CN(Cc1ccncc1)[C@@]1(C[NH3+])CCCCC1(C)C
",2.0943,0.906479981288,3.813781042020073
"CC(C)COC(=O)N1CCC(N[C@@H]2CC[C@@H]([NH+](C)C)C2)CC1
",0.8986,0.8047867979960001,4.059815081880563
"C[C@@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1ccncc1
",2.093,0.88289163449,3.8141168346748193
"N#CCc1cccc2sccc12
",2.96738,0.643733885843,2.3189345284408045
"COc1ccc(-c2nc(CC(=O)Nc3nncs3)cs2)cc1OC
",2.86,0.720150479797,2.294087653488345
"Cc1cccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1
",4.44002,0.390681733676,2.0911708616050326
"CC(=O)NCC1CCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)CC1
",2.8879,0.7640589083079999,2.438573299116129
"COc1cccc(-c2nc(C(=O)NCc3ccncc3)nn2-c2ccccc2)c1
",3.2679,0.541736004171,2.1348967767248475
"Cc1cccc(C)c1NC(=S)N1CC[C@H](c2ccccc2)C1
",4.48974,0.787009908589,2.4284791753588633
"Cc1ccc(-c2nc(Cn3cnc(C#N)n3)cs2)cc1
",2.63,0.7374101888789999,2.4116539916779094
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1N1CC[NH+](C)[C@H](C)C1
",-0.927,0.7916207986830001,5.288877707270308
"CCOc1ccc([C@H]2CCCN2C(=O)CC[C@@H]2NC(=O)NC2=O)cc1
",1.737,0.774758037411,3.010854230252189
"O=C(CCCc1nc(-c2ccccc2)no1)N[C@H]1CCS(=O)(=O)C1
",1.3626,0.853855392876,2.6776435672170718
"O=C(CSc1ccccn1)Nc1ccc(C(F)(F)F)cc1Cl
",4.4846,0.793521800422,2.0356958666445117
"COc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(C)c2)[NH+](C)C)cc1
",0.94412,0.684849700159,3.1996440988445585
"CCNc1cc(COC)[nH+]c([C@H]2C[NH+]3CCN2CC3)n1
",-1.2709,0.744847038116,6.0562522747024765
"Cc1cnc(NC(=O)c2cnn(C(C)C)c2C)s1
",2.7896400000000003,0.921289723281,2.4787121292886187
"O=C(Nc1ccncc1)c1cccc(OCc2cscn2)c1
",3.3694,0.7694063515389999,2.0765207536364603
"Cn1ncc(-c2nc(C3CC3)no2)c1[N-]S(=O)(=O)c1ccc(F)c(Cl)c1
",3.5341,0.637469650757,3.392406412540584
"CC(=O)N1CCC[NH+](Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)CC1
",2.7719,0.860073171159,3.765007003429595
"C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)c1cccc2ncccc12
",3.7047,0.74734476309,3.021222543217013
"Cc1cc(F)ccc1O[C@H](CCN1CCOCC1)c1ccc(F)cc1
",4.11562,0.7550114545700001,2.561985076326769
"O=C(C[C@@H](c1ccccc1)c1ccco1)NCc1cc(=O)[nH]cn1
",2.2013,0.729842197403,2.948801369414872
"CCC(=O)Nc1cccc(NC(=O)[C@@H](C)[NH+]2CCCCCC2)c1
",1.821,0.780673407078,3.5821117196328376
"O=[S@](C[C@@H]1CCC[NH2+]1)c1ccc(F)cc1F
",0.7982,0.85430371641,4.718245597267863
"CC[NH2+][C@H](Cc1ccsc1)[C@H]1CSCCO1
",1.3745,0.872418067911,4.767195908233496
"CCC(=O)N1CCC([NH2+]C[C@H](c2ccc(C)cc2)[NH+](C)C)CC1
",0.14502,0.7897311805130001,4.300477940047038
"COc1cc(OC)cc(N2CC[C@H]([NH2+][C@H]3CCCc4sccc43)C2=O)c1
",2.5116,0.875026444043,4.006043534460116
"C[C@H](NCc1ccc(C(N)=O)o1)c1nc2ccccc2s1
",2.839,0.753649300625,2.7779005375053742
"CC(=O)N1CCC([NH2+][C@H](c2ccccc2)[C@@H]2CCCc3ccccc32)CC1
",3.4221,0.869640890357,3.7139680496777103
"NC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1
",3.4862,0.847136787538,2.8457068491079927
"COC(=O)[C@@H]1C2=C(C[C@@H](C)CC2)S[C@H]1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
",2.4031,0.416110231802,4.227520406699528
"CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1
",2.5441700000000003,0.7339769842880001,2.9304790731341916
"CCc1ccc(C[NH+](Cc2sccc2C)C[C@@H](C)O)cc1
",2.58482,0.805280749913,4.0672039496528765
"CC(C)[NH+]1CCCN(C(=O)Cn2nc3ccccn3c2=O)CC1
",-0.9784,0.830908174952,3.92871716341982
"CC[NH+]1CCc2c(cccc2NC(=O)C[C@H](O)c2ccc(Cl)cc2)C1
",2.3631,0.7679286519840001,3.9027591056584727
"Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@@H](C)CC3=O)cc1
",2.70062,0.8908194626379999,2.67708779581627
"C[NH+]1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1
",1.98798,0.7239083397920001,4.054110676061025
"CC[C@](C)([NH3+])C(=O)Nc1cc(Cl)cc(Br)c1OC
",2.4602,0.886262116553,3.457748284145316
"NC(=O)[C@@H]1COCCN1C(=O)[C@@H]1CCCO1
",-1.1219,0.682972054322,3.2078363664986336
"CCn1cc(NCc2ccccc2)cn1
",2.5151,0.822191975702,1.8072313705521699
"COC(=O)c1cc(S(=O)(=O)N2CC[NH+](CC(C)C)CC2)oc1C
",-0.08018,0.778087868722,3.8161070186314014
"Cn1cnnc1SCC(=O)NC[C@H]1COc2ccccc2O1
",0.8634,0.836364142481,2.7815567165676534
"CO[C@@H](C)C(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.115,0.856457286446,3.174355094490904
"CC[C@@H](C)NC(=O)c1c(OC)ccc([N+](=O)[O-])c1OC
",2.1403,0.6395714536689999,2.6028113191409847
"COc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)c1
",5.2842,0.712990334644,3.2471427201793213
"C[C@H]1CC(C(=O)NCc2cc(Br)ccc2F)C[C@@H](C)O1
",3.408,0.8943428294850001,3.2142332659014827
"COc1cc(/C(C)=N\NC(=O)c2ccncc2)cc(OC)c1OC
",2.2614,0.6505980766939999,2.1216445146673997
"[NH3+][C@H](CCC[C@@H]1CCCO1)c1ncc[nH]1
",1.042,0.772782035165,4.125427933031141
"Cc1nc(-c2ccsc2)sc1C(=O)NCC1(C(N)=O)CCOCC1
",2.19192,0.8516431634039999,2.7979651569311947
"CC(C)Cc1ccc(C(=O)C2CCN(C(=O)NC3CCOCC3)CC2)cc1
",3.6684,0.7809086443690001,2.214702984815045
"O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
",3.8516,0.632021124317,2.2004619905348943
"C[C@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1
",3.8199,0.815575532858,2.781087208275924
"COCCN(CCO)C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",2.7611,0.79580212931,2.2488393356175056
"Cc1ccc(CN2CC[C@H](c3nnc(C(C)(C)C)o3)C2)o1
",3.25802,0.853588089496,3.0328590772706936
"C[C@@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
",3.6753,0.8880167531119999,2.059205860597721
"Cc1nc(C)c(CC(=O)Nc2cccc(-c3sccc3C)c2)c(=O)[nH]1
",3.60486,0.7333451453540001,2.503227280132686
"Cc1ccc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)cc(=O)c2c1
",4.20222,0.608316861244,2.8624150840594136
"OC[C@]1(O)CCC[NH+](Cc2cccc(-c3ccccn3)c2)CC1
",1.0408,0.8012837758370001,4.149757491908291
"C[C@H](CCCO)NC(=O)N(C)Cc1ccc(C#N)cc1
",1.86068,0.837042056632,2.611242083094014
"CC(=O)N1CCN(C(=O)[C@H](C)[NH2+][C@@H](C)Cn2cccn2)CC1
",-1.0858,0.7905531602249999,3.880734375701498
"COc1ccc(-c2nc3cc(F)ccc3n2C)cc1
",3.388,0.6886457203290001,1.8007258666014394
"C[C@](CO)(CCCN1CC[NH+]2CCC[C@@H]2C1)[NH2+]C1CC1
",-1.3937,0.569480452078,5.906092787432583
"O=C(C1=C([O-])C(=O)N(Cc2ccccc2)C1)c1ccccc1
",1.5261,0.8104310361570001,2.393613467076868
"CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1cccc(Cl)c1
",3.8205,0.829342121391,2.7385336414255232
"COc1cccc(C[S@@](=O)Cc2ccc(F)cc2F)c1
",3.4223,0.827507163282,2.6080501849921145
"COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C)c2C)cc1OC
",3.84704,0.598914919546,2.0548179510021214
"C(=C/c1ccco1)\CN1CCC[C@H]1C[NH+]1CCCCC1
",1.826,0.890808978788,4.3012580970800265
"COc1cccc([C@@H](C)NC(=O)COC(=O)c2cncc(Br)c2)c1
",2.8869,0.758074096416,2.4625866211780334
"COC(=O)c1cnc(Nc2ccc(F)cc2)c2ccccc12
",3.9041,0.720052890446,1.8630442363076372
"Cc1nn(C)cc1-n1c([S-])nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1
",3.13952,0.675561484082,3.9038757114614135
"Cc1cc(C)cc(C[S@](=O)[C@H](C)c2nc(-c3ccccc3)no2)c1
",4.36334,0.662977544165,3.2727384779457487
"Cc1ccc(C(=O)N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc1N
",0.46882,0.746577578401,4.589488695471913
"Cc1occc1C(=O)NCC(=O)NCc1c(O)ccc2c1CCCC2
",2.21862,0.7789147849439999,2.439996631626263
"CCN(C(=O)CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1
",2.2877,0.631699715923,2.9809326078251988
"CC(C)NC(=O)CCNC(=O)c1csnn1
",0.1826,0.7908083771,2.3294652585651154
"Cc1cccc(N2N=C(C(=O)Nc3ccccc3F)CCC2=O)c1
",3.25562,0.926041793297,2.1279375551212407
"CC(C)n1nccc1NC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.3191,0.913447795167,2.9111094043211416
"C[C@@H](C(=O)N1CCCCCC1)S(=O)(=O)c1ccc(O)cc1
",1.957,0.930827202042,2.5177106170809704
"O=C(c1ccccc1)[C@@H]([C@H](c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]
",4.828,0.286908684269,3.0590779999155284
"CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2ccccc2nc1N
",2.9903,0.910958061781,2.8487303510520463
"Cn1cc[nH+]c1[C@H](O)c1ccc(NCc2cccc3[nH]ccc23)cc1
",3.0143,0.5198473532360001,3.5945547285923127
"COc1ccc([C@@H]2CCN(C(=O)c3cc(C)cc(OC)c3O)C2)cc1
",3.34752,0.909242047704,2.476921559843253
"O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccc2c(c1)OCO2
",3.4777,0.58324375719,2.007870532380954
"CCOc1cccc([C@@H](C)NC(=O)Nc2ccc(OC)cc2C)c1
",4.2850199999999985,0.797529318312,2.240419916241178
"Cc1ccc(C(=O)NCc2nnc([S-])n2-c2cccc(Cl)c2)cc1
",3.06492,0.720322726201,2.506399772315812
"CC(=O)Nc1cc(NC(=O)NC[C@@H](CCO)c2ccccc2)ccc1C
",3.24112,0.6046839578450001,2.5049150682860764
"Cc1ccc(S(=O)(=O)NC[C@H](c2cccs2)N(C)C)cc1
",2.6377200000000003,0.885521004318,2.502630245728186
"C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1
",3.89552,0.353464431174,3.3338755825460646
"CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(C)nn(-c2ccccc2)c1Cl
",5.24222,0.34666320028399994,3.3148487945874177
"C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)CCNC(=O)/C=C/c1ccco1
",3.378,0.751222243831,3.3633553914498617
"CC(C)OC(=O)CC[NH+]1CCOc2ccccc2C1
",0.8056,0.831271818495,3.953726373418234
"CCC1CCC([NH+]2CCC(OC[C@@H]3CCCO3)CC2)CC1
",2.1981,0.842804096753,4.275180438249792
"CCC[C@]1(C(F)(F)F)CCCN1C(=O)c1cc(S(C)(=O)=O)ccc1Cl
",4.0807,0.740259204878,3.2831745868162807
"CN(C)S(=O)(=O)c1cccc(CSCc2cccc(C#N)c2)c1
",3.24198,0.7926183816060001,2.1751015518199868
"Cc1cc(Br)c([C@@H](N)C(F)(F)C(F)F)s1
",3.71922,0.822425691989,3.8165341654317775
"CC[C@@H](C)C(=O)NCC(=O)NCCc1ccccn1
",0.9026,0.779228928378,2.4104759621942393
"O=C1c2ccccc2C(=O)N1O[C@H]1C=CCCCCC1
",3.1031,0.605315081319,3.0274888928359958
"C[C@@H]1CN(C(=O)c2c(O)cccc2O)C[C@@H]1C
",1.8258,0.785565332402,3.1609000248303234
"CC[NH2+]Cc1ccc(OC)c(C[NH+]2C[C@H](C)[C@@H](C)C2)c1
",0.4492,0.793748127379,5.161995774453827
"COc1cccc(/C=C(/C(=O)N2CCC[C@H]3C[C@@H](C)CC[C@@H]32)n2nnnc2C)c1
",3.41542,0.726874266373,3.7075637417658753
"CNC(=O)c1ccc(NC(=O)N[C@H](C)c2cccc(OC(C)C)c2)cc1Cl
",4.3695,0.6569121945440001,2.4930450410733886
"Cc1ccc2nc(C3CCN(C(=O)Nc4ccc(F)cc4)CC3)[nH]c2c1
",4.42192,0.686262331292,2.1079261048482767
"C[C@@H]1C[C@@H]1NC(=O)N(C)Cc1ccccc1F
",2.3755,0.8587715831470001,2.7767234362015607
"C#CCOc1ccc(/C=N/NC(=O)C2CCCCC2)cc1Br
",3.4915,0.483667307672,2.386224456087856
"CC[NH+](CC)C[C@@H](O)COC(C)(C)C
",0.0871,0.660103159143,4.563695195073034
"NC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
",2.9862,0.937800259914,2.8234771659059383
"Cc1cc(-c2nn3c(-c4cccc(Cl)c4Cl)nnc3s2)n(C)n1
",3.86852,0.523753764691,2.6902777611395146
"C[C@H]1CC(Nc2ccc(OC[C@@H]3CCCO3)cc2)C[C@H](C)O1
",3.6123,0.878865631533,3.201227575948552
"Cc1ccc(Oc2ccccc2)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
",2.27602,0.738829798417,2.0460230445572165
"CC(C)CN(C(=O)NC[C@H](C)N1CCOCC1)C1CC1
",1.5371,0.811505720764,2.881597048128977
"CC(C)C[C@H](CNC(=O)Nc1cccc(Cl)c1)C(=O)[O-]
",1.8737,0.8462199556829999,2.8777111740031027
"O=C(CN(Cc1cccnc1)C[C@H]1CCCO1)N1CCCCC1
",2.0751,0.80918648898,2.6492220294135542
"Cn1ncc2c1N=C(O)CS[C@@H]2c1cccc(Oc2ncccn2)c1
",3.4266,0.76037213301,3.6587269098357273
"Cc1cc(=O)c(C(=O)Nc2ccc(F)cc2OC(F)F)c[nH]1
",2.67612,0.907882104796,2.4818425879559864
"COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1
",2.57822,0.523599956703,2.0288863914657678
"Cc1cc(-n2nc(CC(C)(C)C)cc2N)nc(C)n1
",2.44994,0.8986254039299999,2.800485142619541
"Cc1cnc2nc([C@H]([NH3+])C(C)(C)C)[nH]c2c1
",1.59542,0.77120211593,3.815015410310624
"Nc1ccc(-n2cc(-c3cccc(Cl)c3)cn2)cc1
",3.7749,0.698397130561,1.946314677790252
"C[C@@H](OCC1CC1)C(=O)Oc1ccc2c(c1)OCO2
",2.1358,0.604304279189,2.716962270854133
"COCC(=O)Nc1ccn(C)n1
",0.005,0.712627848232,2.148783519449797
"CNC(=O)C[NH2+]Cc1ccc(OC)cc1
",-0.4954,0.7140095087980001,3.0663210308918285
"COc1ccc(-n2cc(CNC(=O)N[C@@H](C)C(C)C)nn2)cc1
",2.1196,0.858176390468,2.653694286200885
"O=C(NC[C@H]1CCCC[NH+]1Cc1ccc(-c2cccnc2)o1)c1ccccc1
",2.709,0.692248046803,3.863771357963104
"CC(C)Nc1cccc(CNC(=O)Cc2cnn(-c3ccccc3)c2)c1
",3.5515,0.670010475771,2.0967550279252
"Cc1ccn2/c(=N/C(=O)Cc3ccc4ccccc4c3)[nH]nc2c1
",2.79402,0.614102901335,2.7331930237702395
"CC1(C)CN(C(=O)Nc2cnc(C(C)(C)C)nc2)CCS1
",3.1334,0.854133055544,2.928036332982776
"CS(=O)(=O)CC[C@H](C(=O)NCc1ccccn1)N1Cc2ccccc2C1=O
",1.1571,0.7786684596789999,2.8674766036075834
"CS(=O)(=O)CCN(C1CC1)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",1.414,0.828412698531,2.9437345620557185
"C[C@H]1CN(c2ccccc2NC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@H](C)O1
",4.6407,0.742045750523,2.9059370861758005
"O=C(CSc1ccccc1F)NCc1ccccc1
",3.2342,0.8354263868459999,1.606696216251791
"CC(C)C[NH+](C)[C@H](C)C(=O)Nc1cc(N)ccc1F
",0.9056,0.705599848878,3.97605129621328
"COCc1cccc(NC(=O)NCCc2nc(C(C)C)no2)c1
",2.7036,0.815348721196,2.2168032049264976
"CC[C@H](C)COc1ccc(C[C@H]([NH3+])CC)nc1
",2.0695,0.792411913795,3.7760914288010055
"Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(C)c1Cc1ccccc1F
",4.65944,0.486015616192,2.3128921322857003
"O=C1CC[C@H]2[C@@H]1C=CC21SCCCS1
",2.7179,0.588393267649,5.091757926748665
"CC[NH+]1CCC(n2nccc2NC(=O)c2ccsc2)CC1
",1.4366,0.906988740806,3.70595837453053
"CC(C)NC(=O)[C@@H]1C[C@H](NCc2ccncc2)C[NH+]1Cc1cccc2ccccc12
",2.075,0.568594973117,4.059004312507944
"COc1ccc2c(c1)[C@H]([NH2+][C@H](C)CCCO)CCO2
",1.2432,0.82402261225,3.997547603905588
"CC[C@H]([NH3+])c1ccn(CC(=O)N(C)CC)c1
",0.6594,0.798668245643,3.9903560185396056
"CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)C(C)(C)C
",3.1484,0.7877488225210001,2.28139467509067
"CC1CC(=O)N(CC(=O)c2cc(F)ccc2F)C(=O)C1
",1.9326,0.631774309168,2.2972004107760533
"C#CCN(CC#C)Cc1ccc(O)c(Cl)c1
",2.114,0.8088503581209999,2.8024089648588215
"O=C(CCc1ccccc1)N[C@H](c1ccccc1)c1nnc(-c2ccccc2)o1
",4.575,0.484993153995,2.4150744325121405
"COc1ccc(Cl)cc1N1C[C@H](C(=O)N[C@H](C)c2sc(C)nc2C)CC1=O
",3.65224,0.798878984842,3.0945154746099446
"CC[C@@H](NC(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1cccs1
",1.1049,0.8515498411110001,4.068112970545564
"O=C(Nc1ccccc1NC(=O)c1cccc2[nH]ccc12)c1ccccc1
",4.6725,0.475416593665,1.843402105947076
"O=C(NCc1ccncc1)C1c2ccccc2Oc2ccccc21
",3.6356,0.78154721141,2.1178267368177544
"CN(CC(C)(C)O)C(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",1.5195,0.8358450797920001,3.5018683952644167
"COCCc1noc(CN2CCC[C@@H]2c2noc(C(C)C)n2)n1
",2.102,0.7686134749060001,3.2654882984386475
"Fc1ccc(-c2cc(-c3nnc4sc(COc5ccc(Cl)cc5)nn34)[nH]n2)cc1
",4.6144,0.423776080777,2.5033641070415875
"O=C(Nc1cc(-c2ccco2)no1)c1ccc(F)c(F)c1
",3.4651,0.784326100496,2.2730905435090936
"Cc1cc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)n(Cc2ccccc2)n1
",3.68142,0.675533425532,2.7737071967786022
"CC(C)(C)NC(=O)N1CCC(CNC(=O)Cn2c(=O)oc3ccccc32)CC1
",1.9308,0.841275906418,2.3856542902247937
"C[C@H]1c2ccccc2O[C@H]1C(=O)NNC(=O)Cc1ccncc1
",1.3362,0.847544184138,3.1241510207674916
"CC(=O)Nc1cccc(COC(=O)[C@@H](C)Cc2cccs2)c1
",3.6285,0.8063786002519999,2.5480981402649245
"O=c1cc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)nc2ccc(Br)cn12
",3.3768,0.504619411747,4.182895135625347
"CC(C)COCCNS(=O)(=O)N1CCC[C@@H](C)C1
",1.2253,0.7210803053829999,2.829685843850049
"Cn1nccc1NC(=O)C[C@H](O)c1ccc(Cl)cc1
",2.1357,0.904213762413,2.6505134077675336
"COc1ccccc1NCC(=O)Nc1cc(C(F)(F)F)ccc1C
",4.07302,0.83195144052,1.8534516851088991
"C[C@@H]1CCc2nc(C[NH+](C)CC(=O)Nc3ccccc3)sc2C1
",1.9213,0.8849958073190001,3.8873426291591
"C[NH2+]C[C@@H](O)[C@H]1CCOC2(CCOCC2)C1
",-0.4837,0.715057235056,5.1162525477858845
"CCN(CC)C(=O)c1ccccc1NC(=O)c1cccc(Cl)c1
",4.0743,0.864632614057,1.7335563595122956
"COCc1ccc(C[NH+]2CCC3(CCC3)C2)cc1
",1.7919,0.861060855986,4.411605295641284
"O=C(NCCNC(=O)c1cccnc1)Nc1ccc(F)c(F)c1
",1.9113,0.740436176308,1.9182204830330052
"Cc1cccc([C@H]([NH3+])[C@@H]2CCO[C@]3(CCOC3)C2)n1
",1.25872,0.8838084662369999,4.834744449988887
"O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1cccc([N+](=O)[O-])c1
",2.3231,0.662043185718,2.6421193590722734
"CC[C@H]1CCCCN1C(=O)CN1C(=O)CSC1=O
",1.4729,0.786738535353,2.8510098815266587
"CCc1cc(S(=O)(=O)N2CCN(C(C)=O)CC2)ccc1OC
",1.1104,0.842044238239,1.957329511032912
"C[C@](O)(CNC(=O)CN1C(=O)CCC1=O)c1ccccc1
",0.1593,0.7757583348549999,2.6621928451976817
"CN(CCS(C)(=O)=O)C(=O)c1cnn(-c2ccc(Cl)cc2)c1
",1.6423,0.8354653719930001,2.3171010494944486
"Cc1nccn1-c1cncc(N[C@@H](C)c2ccc(-n3cncn3)cc2)n1
",2.72452,0.594919456523,3.094649564431601
"CCN1CCN(C2=NC(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S2)CC1
",3.8734,0.6815634623000001,2.2295718898470174
"C[C@H]1CN(C(=O)CCc2nc(-c3ncccn3)no2)C(C)(C)CO1
",1.4851,0.8454680762350001,3.3363247889365266
"COCc1ccccc1NC(=O)N(C)Cc1cnc(C)s1
",3.26182,0.907036493999,2.2952869059602015
"C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@@H](C)O1
",0.4271,0.597703678309,3.184352929349375
"Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)n1
",3.0659,0.814553270151,3.1329567694281764
"CCCCCn1c(=O)c2ccccc2n2c(SC(C)C)nnc12
",3.7349,0.49563209318,2.326726755222353
"O=C(NC1CCC(O)CC1)c1cn(Cc2cccc(Cl)c2)nn1
",2.0131,0.9004870409739999,2.253636975771037
"O=C(Nc1ccc(-c2nccs2)cc1)c1ccccc1OCc1cscn1
",5.0979,0.475295069545,2.23249500029956
"N#CCCN1C(=O)C[C@@]2(CCSC2)C1=O
",0.78228,0.6610228555659999,4.002624974928349
"C[C@@H](CCN1CCOCC1)[NH2+]Cc1cccc(C#N)c1
",0.73248,0.846159232136,3.5535782827564217
"CC[C@@H](C)c1ccccc1OCC(=O)N/N=C(/C)c1ccc(N)cc1
",3.7015,0.445847807776,2.5584121092938052
"Fc1ccc(-c2n[nH]cc2CNCc2cccnc2-n2cccn2)cc1
",3.0863,0.554774394553,2.707796322630493
"C[NH2+]C[C@]1(Cc2cccc(O)c2)C[C@H]2CC[C@@H]1C2
",1.9343,0.841518163005,4.968156914602236
"O=c1c2c(-c3ccc(Cl)cc3)n3ncnc3nc2ccn1Cc1ccccn1
",3.2029,0.466874380005,2.5554360624863026
"CCn1cc(C[C@@H](CCl)c2cccc(C)c2)cn1
",3.77652,0.727879338321,2.842103112295888
"C[NH2+][C@]1(C(N)=O)CCC[C@H](Sc2nc(C)n[nH]2)C1
",-0.43488,0.7166427148100001,5.092346701757601
"Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c(F)cc1F
",4.1924,0.806664077072,3.4016013232884514
"Cc1cccc(O[C@@H](C)C(=O)NNC(=O)c2cccs2)c1C
",2.59344,0.849336806476,2.4949257975890915
"Cc1ccoc1[C@@H](C)[NH2+][C@@H](CO)c1cnn(C)c1
",0.67952,0.834216329339,4.52071100944991
"CCOc1cccc(C[NH+]2CCC[C@@H](Cn3ccnn3)C2)c1
",1.1719,0.881887772683,4.2470370471536265
"Cc1nc(Cc2nnc(SCc3nc(C(C)C)no3)o2)cs1
",3.22402,0.623382811991,2.785173906637306
"CN(Cc1ccc(Cl)s1)C(=O)C(=O)Nc1cccc2cnccc12
",3.5468,0.7100655392820001,2.408489138831648
"O=C(CCNC(=O)c1ccc2ccccc2c1)N[C@@H](CO)c1ccco1
",2.4025,0.609000975902,2.5768353296137896
"CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1
",2.8941,0.631168765549,2.5725029837533318
"COc1ccc2c(C)cc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nc2c1
",4.58792,0.319331097168,2.7231463344267794
"COc1ccc2oc(C(=O)NNc3ccccc3[N+](=O)[O-])c(C)c2c1
",3.4149199999999995,0.532821271295,2.215874093319501
"O=C(c1ccc(Cl)cc1)c1ccc2ccccn12
",3.8237,0.6182873284839999,2.1802518165244593
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)N[C@@H](C)c2cc3ccccc3o2)c1
",4.426,0.5936236626529999,2.946275727925915
"CCN1CCC([NH+]2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)CC1
",3.37972,0.783266416329,3.094480929289916
"CCc1cccc(C)c1NC(=O)[C@H](C)O/N=C(/N)Cc1ccccc1C
",3.72434,0.439469523828,2.7962883296137875
"COCCn1c(C(=O)N2CCN(CCc3ccccn3)CC2)cc2ccccc21
",2.6832,0.6178114260700001,2.2550520708424915
"CCn1cc[nH+]c1C[C@H]([NH3+])Cc1ccccc1F
",0.8569,0.829531125467,4.4403700806216815
"C[C@@H](O)CN1C[C@@H](C)OC1=O
",0.2079,0.641715314697,3.6365857340788312
"C[C@H](CNC(=O)NCc1ccnc(-n2ccnc2)c1)CN1CC[NH+](C)CC1
",-0.4671,0.637984199935,3.913521340449688
"Cc1n[nH]c(SCC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)n1
",2.59182,0.7774246943009999,3.566667021184986
"NC(=O)[C@@H](NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1)c1ccccc1
",0.7655,0.745658170093,3.321336224169205
"Cc1ccc2nc([C@H](C)Cl)n([C@@H](C)c3nc(C)cs3)c2c1
",5.01874,0.608331098173,3.314501697258864
"O=C1COc2ccc(S(=O)(=O)NC[C@@H]3COc4ccccc4C3)cc2N1
",1.5471,0.854711333864,2.9059824065368645
"C[C@H]1CC[C@]1(C#N)Sc1ccccc1Br
",4.23348,0.7774636881679999,3.923911998965208
"CC[C@H](O)[C@@H](C)c1ccc(C(C)C)cc1
",3.6844,0.774559493893,2.6949298561080663
"CC(=O)N(C)c1ccc(OCc2cnc(Cl)s2)cc1
",3.3582,0.8522860673780001,2.3356129493300326
"C=CCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",3.0079,0.3744195804300001,2.376265323728872
"Cc1cc(C[NH+](C)C)c(O)c(C(C)(C)C)n1
",1.03762,0.796662292867,3.824214516624129
"CN(C)C(=O)c1ccc(N)c(N[C@@H]2CCCC2(C)C)c1
",2.9612,0.825863493786,2.9285291227210517
"CCN(CC)C(=O)NCC(=O)N1CCc2ccccc2C1
",1.6227,0.923446978937,2.1230970754517258
"CSC[C@H](C)NC(=O)N[C@@H]1CCC[C@H]1C
",2.2257,0.779348274948,3.361031193100419
"COc1ccccc1CCNC(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O
",2.0248,0.777086877202,2.2843649215212256
"SC/C=C/C[NH+](C1CCCCC1)C1CCCCC1
",3.0227,0.551918756095,4.242700186514411
"O=c1c2sc(N3CCOCC3)nc2ncn1Cc1nc(-c2cccc(F)c2)no1
",1.927,0.5024534059179999,2.647145826498601
"CC[NH2+][C@@H]1[C@@H]([S@@](=O)Cc2ccccc2C)CCCC1(C)C
",2.77432,0.886246109254,4.40678769330537
"COc1nc2c(cc1C(=O)NCc1ccc3c(c1)n(C)c(=O)n3C)CCC2
",1.6993,0.768406517819,2.4841626015141345
"CC[C@@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(NC(C)=O)cc1
",3.9407,0.639662390711,2.723352059189589
"CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccnc(F)c3)cc2)cc1
",4.124,0.607448749437,1.8506160062011252
"COc1cccc([C@H]2OCCC[C@@H]2CCl)c1
",3.4017,0.739271142553,2.9818294099768945
"CCN1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)Nc1ccc(Br)cc1)C[C@H]1CSCN12
",4.0444,0.7063202661560001,4.091704254761228
"Cn1c(SCC(=O)C2CCOCC2)nnc1-c1ccccc1F
",2.709,0.782882708256,2.3678908219248833
"Cc1ccc2nc(-c3cc4cccc(C)c4[nH]c3=O)c(NCc3ccc4c(c3)OCO4)n2c1
",4.80044,0.40280862165,2.687775180013505
"CCOC[C@H]1CCCN(C(=O)NCc2ccc(SC)cc2)C1
",3.3666,0.801032467042,2.6103539006335867
"CC1CCN(C(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1
",3.8914,0.637848358792,3.092061629717735
"CC1(NC(=O)NC(C2CC2)C2CC2)Cc2ccccc2C1
",3.0317,0.866753575017,2.7477651328180883
"COc1cc2[nH]c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc3c2cc1OC
",4.1083,0.5124721832670001,2.374141937247474
"O=c1c(/C=N/c2ccccc2)c([O-])n2c3c(cccc13)CCC2
",2.7719,0.679577446203,2.8764254216535114
"C[NH+]1CCN(c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)cn2)CC1
",1.4576,0.514439157703,3.4347065006602087
"Cc1ncsc1CCC(=O)N1CCCN(c2cc[nH+]cc2)CC1
",1.93712,0.865118382869,3.2749487281977148
"CC[C@H](C)[C@@H](C)NC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",3.024,0.82371453197,3.2105228378894752
"COc1ccc(Cc2nnc(NC(=O)Cc3ccccc3[N+](=O)[O-])s2)cc1
",3.2269,0.487241210667,2.1387559318679905
"CCC[C@H](C)C[C@H]([NH3+])c1cc(F)cc(Br)c1
",3.6975,0.8320676268699999,3.8164072430639284
"Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)c(C)c1
",4.30596,0.5036869139600001,2.862747647747605
"CCOC(=O)c1ccccc1Nc1ncnc(N2CCCC[C@@H]2C)c1N
",3.3579,0.7793819720980001,2.7308130177634773
"Cc1c(NC(=O)C2CC2)cccc1N1C(=O)c2ccccc2C1=O
",3.14412,0.871533861401,1.9324543883757808
"N#Cc1c([O-])n(Cc2ccccc2)c2ccccc2c1=O
",1.99508,0.721596970722,2.3913828512013997
"CS(=O)(=O)CCC(=O)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",-1.0533,0.760677644645,5.009983054142409
"Fc1ccc(Br)cc1C[NH2+]Cc1ccc2ccccc2c1
",4.005,0.70995929506,2.8174120945809715
"Cc1sc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C(N)=O)c1C
",3.65604,0.520098055108,2.1054109933385656
"COc1cccc([C@H]2CCCCN2C(=O)c2cccc(-n3cccn3)c2)c1
",4.2483,0.669747374187,2.552980152523689
"CC[C@@H](CC[NH3+])N1CCCN([C@@H](C)C(N)=O)CC1
",-0.7215,0.688317721099,3.765266833625733
"CC(C)C[C@@H](C)N(C)C(=O)CO/N=C(\N)C(F)(F)F
",1.7305,0.461894495887,3.411185668290029
"Cc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1
",3.60022,0.671894642291,2.333427536282126
"c1ccc(C[NH2+][C@@H]2CCOc3ccccc32)cc1
",2.2738,0.876482383589,3.3532569584497347
"Cc1ccn(CCNC(=O)c2nc3ccc(F)cc3[nH]2)n1
",1.6369200000000002,0.772105013462,2.4150090050475552
"CCC[NH+]1CCC(CNC(=O)N[C@@H]2CCCSC2)CC1
",0.8861,0.71671571543,4.438538494958012
"COc1ccc2cc(CNc3ccccc3)c(=O)[nH]c2c1
",3.1488,0.7610194568909999,1.859505663307328
"c1nn2c(c1CN1CCOC3(CCCC3)C1)NCCC2
",1.8437,0.90082283245,3.656334250926181
"O=C(Cc1cccc(F)c1)N1CCC[NH+](C[C@H]2C[C@@H]2c2ccccc2)CC1
",2.2891,0.863312314794,4.022412337367099
"Nc1nc(=O)[nH]cc1Br
",0.1146,0.625639383689,3.2656876226101716
"CCOc1ccccc1C(=O)N1CCN(C(=O)c2cc[nH]n2)CC1
",1.4066,0.929823058854,2.34076524546159
"C=CCn1c(Oc2ccc(C=O)cc2OCC)nc2c1c(=O)n(C)c(=O)n2C
",1.6232,0.457499771165,2.7218804717355902
"c1ccc(N2CCOCC2)c(C[NH+]2CCCC[C@@H]2c2cn[nH]c2)c1
",1.5564,0.903933950133,4.2506641566787815
"N#Cc1c(Cl)nsc1NCCS(=O)(=O)NC[C@H]1CCCCO1
",1.56858,0.7674444234960001,3.4170135248803084
"Cc1noc(COc2cccnc2F)n1
",1.49112,0.723437176219,2.390556732399624
"Cc1nc(CN[C@H](C)c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)s1
",3.24764,0.655853192324,3.2198440458162683
"Cc1noc([C@H](C)[NH+](C)CC2CCCCC2)n1
",1.5340200000000002,0.873017942332,4.277314280683165
"C[C@@H](CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C)N1CCOCC1
",2.6476,0.898230471796,2.8810729449984045
"COc1ncnc(N[C@@H]2CCC[C@H]2OC)c1N
",1.0468,0.826566286285,3.29066043452932
"Cc1ccccc1[C@H](C#N)NC(=O)c1ccoc1C
",2.89112,0.907964315692,2.7371380812073016
"CCc1c(C)sc(NC(=O)c2sc3ncn(C)c(=O)c3c2C)c1C#N
",3.35972,0.7490697645669999,2.7036290642309417
"O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",0.3918,0.7280662925120001,3.4177601251776717
"COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1O[C@@H](C)C(=O)[O-]
",3.23504,0.494034113509,3.1022084357401014
"O=C(CN1CCN(c2[nH+]ccn2-c2ccccc2F)CC1)Nc1cccc(F)c1
",2.3303,0.7187748326440001,2.8813912951475995
"CNc1cc(C(=O)N2CCC([C@H](O)CC(C)C)CC2)ccn1
",2.3825,0.876880578332,2.8439669072990537
"CC(C)N1CCO[C@@H]([C@H]([NH3+])c2cccc(Cl)c2Cl)C1
",2.3856,0.931671933347,3.7587952370416833
"C=CCN(CC(=O)[O-])S(=O)(=O)Cc1cc(C)on1
",-0.94928,0.62261052057,3.3130298490688386
"Cc1ccc2nc(C3CC3)cc(C(=O)OC[C@@H]3CCCO3)c2c1
",3.75642,0.783187482626,2.697947039697389
"Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12
",3.07772,0.583002213642,2.5934834687385866
"COc1ccc(-n2cc(CNC(=O)[C@H]3C[C@H]3C)nn2)cc1
",1.5481,0.91346846787,2.849413597632015
"O=C(C[C@H](C[NH+]1CCN(c2ccccn2)CC1)C(=O)[O-])Nc1cccc2ncccc12
",-0.2704,0.565442358912,3.882736005290988
"COC(=O)CN(C(=O)c1cc(Cl)ccc1OC(C)C)C1CC1
",2.9048,0.7483010070389999,2.186911101645688
"N#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",2.70368,0.591158896026,2.4489309817650438
"CC[NH+](Cc1c(F)cccc1F)CC1CC[NH2+]CC1
",0.343,0.7874259763979999,5.024362270854133
"Oc1cccc(C2=[NH+]CCN2)c1
",-1.1774,0.514287391431,3.8835143086605846
"Cc1cccc2ncnc(NCc3ccc(-n4ccnc4)nc3)c12
",3.13102,0.61792939337,2.4596941257668323
"O=C(NCc1ccccc1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(F)c1
",4.3817,0.437780521693,2.7570519100894892
"COC(=O)[C@@H](CC(=O)[O-])C1CCCCC1
",0.4959,0.650433994875,3.3065607675844375
"CCCn1c(=O)n(CC(=O)NC[C@@H]2CCCO2)c2ccccc21
",1.5082,0.886504562233,2.5924330536834024
"N=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)S1
",4.16677,0.7421202913930001,2.4854698429039037
"CS(=O)(=O)c1ccc(Cl)nn1
",0.5335,0.664427194477,2.447940389347629
"CC[NH2+]C[C@H]1CCC[NH+]([C@@H]2CCOC3(CCCC3)C2)C1
",0.3564,0.783163762348,6.11975330019645
"C=C(C)COc1cccc(NC(=O)N[C@@H](C)c2ncc(C)s2)c1
",4.28912,0.744363884915,2.844425055431655
"O=C([O-])c1ccnc(-c2ccnc(COc3ccccc3)n2)c1
",1.4811,0.7161719623739999,2.568334032445705
"CC[C@H]1C(=O)NCCN1C(=O)CCNc1ccccc1[N+](=O)[O-]
",1.1338,0.611550994262,2.788910632354732
"CC(C)CC[NH+](C)CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1
",0.9235,0.8161118890569999,3.306925296106991
"O=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)NCc1ccc(F)cc1
",3.4156,0.567336157565,2.1362474979809107
"Cc1c(Br)cccc1C[NH+]1CCC[C@H](Cn2cncn2)C1
",1.84412,0.919554951093,4.453768636424842
"Cc1nc([C@H](NC(=O)CSc2ccc3c(c2)CCC3)c2ccccc2)n[nH]1
",3.59972,0.626987570349,2.8821330249677013
"C=CCn1c(C)nnc1S[C@H](C)C(=O)N[C@H](C)CC
",2.16782,0.616860290499,3.098388780376178
"COC[C@H]1CCN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)C1
",0.7659,0.8440963174580001,4.50953394463123
"O=C1N=C([O-])C[C@@H]1N(C(=O)[C@H]1CCOc2ccccc21)C1CC1
",0.6014,0.833429780036,3.979769675958455
"COc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C
",-0.9807,0.783928318815,3.724270293429896
"COc1ccc(CN(C)C(=O)N[C@@H](C)c2ccc(OC(C)C)cc2)cc1O
",4.0906,0.7392130408650001,2.5532065795349257
"CCc1nn(C)cc1NC(=O)C(=O)NCC1(c2ccccc2)CC1
",1.769,0.828349893284,2.57702798194639
"COCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)c(OC)c1)N2
",3.6035,0.502302937698,3.3905885795786634
"Cn1c(C[C@@](C)(O)c2cccc(Cl)c2)nc2ccccc21
",3.6769,0.779362914633,2.6618267435027683
"C=CCCC[C@@]1(C)CCCCC[NH2+]1
",2.2388,0.508308014638,4.57301350699887
"Cc1cc(C(=O)N(CC[NH+](C)C)Cc2cccc(F)c2)ccc1[N+](=O)[O-]
",1.82922,0.609152247679,2.916050074512416
"O=C(CS[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC(O)CC1
",4.1459,0.820270290775,2.6032562301729243
"CC(C)c1[nH+]ccn1CC1CCN(C(=O)c2cc(-c3ccc(F)c(F)c3)on2)CC1
",3.9112,0.613595905233,3.285405254457648
"C#CCN1CCN(C(=O)NC2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)CC1
",-0.7024,0.61666766365,4.399553742711558
"CCCCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)[C@H](C)CC
",3.0983,0.712858374915,2.9634686241344035
"[NH3+][C@@H]([C@H]1CCCOC1)[C@@H]1CCOC2(CCC2)C1
",1.3728,0.800713878696,4.8553487930287735
"CCOC(=O)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
",1.4052,0.798974938095,2.1370952687838187
"Cc1cccc([C@@H]([NH3+])[C@@H]2CCOC3(CCCCC3)C2)c1
",3.40752,0.8636242428309999,4.201283043933247
"O=C(C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)N1CCCS1(=O)=O
",2.5561,0.832016102677,3.1418894834599422
"Cc1nsc(-n2ccnc2C[NH3+])n1
",-0.22588000000000005,0.745204638547,3.8127432843123614
"COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(Br)cc1
",5.3927,0.367880730453,2.1308887017900684
"O=C(NCC1(c2ccccc2)CCC1)N[C@H](CCO)c1cccs1
",3.5927,0.700733185247,2.8605552729026873
"Cc1ccccc1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
",2.46742,0.503286081451,2.2850232808574753
"[NH3+][C@@H](Cc1cccc(O)c1)c1cccc2ccccc12
",3.0711,0.7411486900669999,2.861363693897003
"Cc1c(C(=O)NCCC(C)C)nnn1-c1cccc2c1CC[NH+](CCO)C2
",0.28492,0.667422676549,4.006428425469931
"CCCn1c(C)nn(C[NH+]2CCN([C@H](C)C(=O)N3CCCC3)CC2)c1=S
",0.30141,0.737274666217,4.133899894418846
"Cc1cc(C)cc(N(C)CC2(CO)COC2)c1
",1.7485400000000002,0.8691939939100001,2.681098354415808
"CCn1cc([C@@H](C)[NH2+]Cc2ccc(O)cc2)c(C)n1
",1.7416200000000002,0.8666482046439999,3.701650708202947
"O=C(CCS(=O)(=O)C1CCCC1)Nc1cc(Cl)c(Cl)cn1
",3.0744,0.873936038847,2.5220831429785875
"[NH3+]CC1([C@]2(O)CCCC[C@H]2c2ccccc2)CCOCC1
",2.114,0.899077567788,3.8959093678245895
"Cc1ccc(-n2nc(C)c3nc(CCC(=O)Nc4ccc(F)cc4)c(=O)n(C)c32)cc1
",3.44644,0.525931318059,2.4220649768119458
"CCn1ncnc1C[C@H](C[NH2+]C)c1cccc(Br)c1
",1.58,0.884839984475,3.7549622708541315
"CNC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C)CC1
",0.91812,0.809390451138,1.9705417682838584
"Cc1ccc(C[NH+](CC(=O)N2CCO[C@@H](C)C2)C2CC2)cc1
",0.78962,0.8868262771590001,4.033552786798596
"O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)NC1CC1
",2.7825,0.8514710068379999,2.6105648627168936
"N#Cc1cncc(-c2n[nH]c3ccc(N)cc23)c1
",2.07878,0.63417782169,2.5244964910806718
"O=C(NC1CCCC1)[C@H]1NC(C2=C[C@H]3N=CC=C3C=C2)=NO1
",1.1802,0.8315256833079999,4.63327444360333
"COc1ccc([C@H](NCc2cc[nH+]c(N3CCCCC3)c2)C2CC2)cc1
",3.7405,0.801125775768,3.5002817506664186
"CN(C)c1ccc(N(C)Cc2nc(COc3ccc(F)cc3)no2)cc1
",3.4901,0.631540706528,2.2650280341622064
"CN(C)c1c(Cl)cccc1N[C@@H]1CC[NH2+]C1
",1.1536,0.841581926548,4.048479238575384
"O=[S@](Cc1ccccn1)C[C@H]1CCC[NH2+]C1
",0.3037,0.840548073113,4.591667921326785
"CC(C)CNC(=O)Cc1ccc(NC(=O)c2cnc3c(c2)NC(=O)CO3)cc1
",1.9795,0.711508497075,2.3946505826373468
"CCCC1CCN(C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])CC1
",2.2159,0.7852526015360001,3.4916040141619984
"CC(C)CC[C@@H](C)NC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",0.7168,0.7340227597069999,4.077858007960209
"Cc1ccccc1-c1cnc(NC(=O)CSCC(F)(F)F)s1
",4.352519999999998,0.838194314053,2.4719336976659503
"CCn1cc(NC(=O)C[NH+]2CCc3ccccc3[C@@H]2c2cccc(OC)c2)c(C)n1
",2.38912,0.6623950905129999,3.968956414049495
"CC(C)[C@H](C[NH2+][C@H](C)c1nc2ccccc2n1C(F)F)N1CCOCC1
",2.4126,0.817670856129,3.9753038084327192
"O=S(=O)([N-]c1ccccc1OCC(F)(F)F)c1cccc(-n2cnnn2)c1
",2.9975,0.6261812795699999,3.2682957998947013
"C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1
",3.0779,0.574414519981,3.3894934959700844
"O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1
",2.7847,0.802678463336,1.931742104848276
"C[NH+]1CCC[C@H]1Cc1c[nH]c2ccc(/C=C\S(=O)(=O)c3ccccc3)cc12
",2.8321,0.709133501933,4.092133497958738
"Cn1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)n1
",1.5806,0.663049637299,1.9947111182996051
"CC(C)(COC[C@@H]1CCCO1)C(=O)NN
",0.1981,0.40071330218,3.2228320621435387
"C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H](CO)c1ccc(Cl)c(F)c1
",2.6766,0.740116290051,4.459682234684501
"COC(=O)[C@H](C)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1
",2.7986,0.8235618171,2.465527675622525
"CS(=O)(=O)[N-]c1ccc(O)c(C(=O)N2CCC[C@H]3CCC[C@H]32)c1
",2.7617,0.913119794192,3.914718481431827
"Cc1cccc([C@@](C)(O)C2(C)CC2)c1
",3.0026200000000003,0.751813018339,3.0846352158630563
"CCc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1
",3.3642199999999995,0.739976063431,2.0037484314736496
"CN(CCS(C)(=O)=O)C(=O)N[C@@H]1CCC(C)(C)c2ccccc21
",2.4851,0.916175210815,3.0408688984837635
"CC[N+]1(CC)c2cc(/N=C/c3ccccc3)c(/C=C/c3ccccc3)cc2C[C@H]1c1ccccc1
",8.2521,0.141146147222,3.6075726228797103
"CN(C)/C=[NH+]/C(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1
",0.7098,0.505164719599,3.2083486602199685
"COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccccn2)cc1
",4.37712,0.419020498389,2.0797560112947053
"COc1ccc(-c2nc(NC(=O)c3ccc(-n4cccn4)c(F)c3)sc2C)cc1
",4.7042199999999985,0.496508066107,2.232880306136609
"Cc1cc(CNC(=O)NCc2cccc(N(C)C)[nH+]2)no1
",0.8625200000000001,0.868503579365,3.4905080272118294
"NN1[C@H](SCC2[NH+]=c3ccccc3=[NH+]2)N=N[C@H]1c1ccco1
",-2.6232,0.567174188219,5.586019769047119
"C[C@H](NC(=O)c1cccs1)C(=O)OC[C@@H]1CC(=O)N(C2CC2)C1
",1.4205,0.80559269103,3.1941949237395213
"COc1cc(NC(=O)[C@@H](C)c2ccsc2)cc(OC)c1
",3.5075,0.895941745984,2.5967581520250818
"COCCn1cc(NC(=O)C(C)(C)Cc2cccc(Cl)c2)cn1
",3.3903,0.8268413440919999,2.3824065998969104
"Nc1nc(Cl)cc(Oc2ccc3nccnc3c2)n1
",2.4477,0.721495631865,2.399446426041999
"CC[C@@](C)([C@H](N)Cc1cccc(O)c1)[NH+]1CCCC1
",1.1094,0.7549353925679999,4.5314203179839625
"Cc1ncc(C(=O)N2CCC[C@@]3(CNC(=O)O3)C2)c(-c2ccccc2)n1
",2.16662,0.8982750085969999,3.5901937851485317
"COc1cccc(OS(=O)(=O)c2ccc(OC(C)C)c(C)c2)c1
",3.55852,0.736769973565,2.012260652094712
"O=c1[nH]c2ccccc2c(=O)n1Cc1cnn(-c2ccccc2)c1
",1.9238,0.630795658358,2.0626752215724355
"COc1ccc(C2=NN=C[C@@H]2CN2CCC[C@H]([NH+]3CCCC3)C2)cc1
",1.243,0.885969265251,4.679404158511975
"CC(C)CCN(C(=O)c1ccc(N)nn1)C1CCCC1
",2.4897,0.8955601021009999,2.4623322789079207
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2nc3ccccc3[nH]2)C1
",0.4702,0.660665320481,3.8509041676206386
"O=C1CCCN1CC[NH+]1CCC[C@H](c2ccccc2)CC1
",1.4614,0.899749708666,4.0388837200191965
"CSCc1ccc(C(=O)N(C)c2ccc(F)c(F)c2)cc1
",4.1044,0.815325948765,2.0556491907239463
"CC1=C(C(=O)N2CCOCC2)[C@H](c2ccco2)n2nc(C)nc2N1
",1.32722,0.904400482717,3.4648536006618844
"c1ccc(COCCSc2ccccc2)cc1
",3.9955,0.541205330531,1.625640337496666
"O=C(CCC1CCCC1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1
",3.5704,0.7734825563879999,2.8746553914498616
"CNS(=O)(=O)c1cc(C(=O)NCCCn2cc[nH+]c2)ccc1F
",0.1695,0.72099104757,3.184786888358449
"CC(C)(C)OC(=O)Oc1ccc(F)c(F)c1
",3.2787,0.539018842117,1.9743144094142675
"O=C1CC[C@@]2(C(=O)[O-])Sc3ccc(Cl)cc3N12
",1.0187,0.773574018362,3.562802058651896
"COc1ccc(NC(=O)c2ccccc2OC(C)C)cc1
",3.7347,0.884004992857,1.544034493965416
"C[C@H]1CN(S(=O)(=O)NCC2(C)Cc3ccccc3C2)CCO1
",1.3466,0.919286858282,3.23090558443366
"Cc1n[nH]c(C)c1[C@@H]1CCC[NH+]1Cc1cccc(OC(F)F)c1
",2.54794,0.886583338176,4.429982693709934
"C[C@H]1CN(C(=O)Nc2ccc(F)cc2OCC2CC2)C[C@H](C)O1
",3.2556,0.910485715424,2.9624817025856736
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(Cl)c(O)c(Cl)c1
",5.56812,0.551957931498,2.211005751226809
"Cc1c(Cl)ccc2sc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)nc12
",2.86822,0.870988260625,2.7676414693149716
"CC[C@@H](C)Oc1ccccc1/C=C/C(=O)NCc1nnc(C)n1C
",2.63042,0.7908278414640001,2.8583406969530056
"Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21
",5.11842,0.5085637022389999,3.0733463517768342
"CC[NH+]1CC[C@@H](N(C)Cc2nc3ccccc3s2)[C@H](C)C1
",2.0413,0.937254539954,4.4463066853478095
"CC[C@H]([NH2+]Cc1ccccc1)c1cc(C)ccc1OC
",3.2183200000000003,0.843463259797,3.2544447772419702
"CNC(=S)N1C[C@@H](C)C[C@@H](C)C1
",1.4686,0.582476047135,3.21075368332737
"Cc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)c2ccccc2)c1
",2.71902,0.784926887967,2.6063679924405854
"CON(C)C(=O)CN1Cc2ccccc2[C@@H](c2ccccc2)C1
",2.6539,0.8110650685609999,2.7191841026344505
"Brc1ccc2cc(OCCC3OCCCO3)ccc2c1
",4.1342,0.807360889722,2.263686069185441
"O=C(CN1C(=O)[C@H]2C[C@H]2C1=O)N1CCCCC1
",0.0038,0.652444679028,2.81550370376009
"COc1cccc(OCc2ccccc2)c1C=O
",3.0867,0.746417919328,1.7333751893055234
"O=C([O-])CCCc1nc2cc(Br)ccc2o1
",1.6629,0.862612142486,2.8035330907329463
"COc1ccc([C@H]2[C@@H]3C(=Nc4ncnn42)c2cc(C)ccc2O[C@@H]3c2cccc(F)c2)cc1OC
",5.21652,0.39401293224,3.627610075153559
"COc1ccc(OC)c(NC(=O)c2c(O)cc(Cl)cc2Cl)c1
",3.9685,0.8518267301379999,2.0137410494944508
"Cc1ccc(OCc2nc(/C=C3\SC(N4CCCCC4)=NC3=O)cs2)cc1
",4.48672,0.6785175212219999,2.5405769842333465
"NC(=S)N/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1
",2.3429,0.392967555191,2.334851241802141
"Nc1nc2c[nH+]ccc2n1C1CCCCC1
",1.9378,0.7977379194259999,3.6004453656920314
"C=C(C)C[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3
",1.0533,0.763030368883,5.371028325151127
"Cl[C@]1(Br)c2ccccc2[C@H](Br)[C@H]2C=CC=C[C@@H]21
",5.2811,0.5228554440259999,4.468943318613506
"CNC(=O)c1ccc(CN(C)C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1
",4.22542,0.459088391036,2.3358755885497833
"CC(C)(C)[C@]1(O)CC(C(F)(F)F)=NN1C(=O)CCCc1ccccc1
",3.8946,0.860534927274,3.1140594735713174
"O=C(c1cnn(-c2ccccc2)c1)N1CCC(OCc2ccccc2F)CC1
",3.8328,0.655743576335,2.1787210531054377
"CCN1CC(=O)N(Cc2nc(Cl)ccc2Cl)CC1=O
",1.5791,0.8037912522600001,2.6768060441162347
"CC1(C)CC[C@@H](C[NH+]2CCC[C@@H]2C2CCCC2)C1=O
",2.2292,0.831310497049,4.996842264850414
"Cc1nc(C[NH2+][C@H](C)c2ccc(SC(F)F)cc2)c(C)s1
",3.89924,0.787855614373,3.91614589559556
"O=C(/C=C/c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
",3.8307,0.707215474908,2.3805799309020887
"C[C@@H]1CC[C@H](C(=O)O[C@H](C)c2ccc(OC(F)(F)F)cc2)O1
",3.7569,0.769891709028,3.469331806717782
"C[C@@H]1CCCN(c2ccc(Br)nc2)C1
",3.0804,0.708029188638,2.6798194258422665
"CN(C(=O)[C@H]1CSC(=O)N1)[C@@H]1CCc2ccccc2C1
",1.8273,0.909913219637,3.3641403667036838
"CCOc1ccc(NC(=O)NC[C@H](OC)c2ccc(F)cc2)cc1F
",3.8727,0.771156668404,2.510187933469627
"CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)[C@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)n2)cc1
",4.8214,0.508539850562,3.0786397057791905
"COc1ccc(O[C@H](C)C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)cc1
",3.2461,0.8512977720489999,2.943529602196348
"CN1CCN(C(=O)c2cnn(-c3ccccc3)c2)[C@@H](c2ccccc2)C1
",3.0012,0.7244239269030001,2.5690477425692557
"CCc1ccc(C(=O)N(CCc2cccs2)Cc2ccco2)cc1
",4.7886,0.592735016211,2.1026708259680404
"C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CCC2=O
",3.7615,0.6516068668,3.907480641683597
"C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O
",1.9561,0.790006664796,2.7972047612469204
"COc1ccc([C@@H](CO)N(C)C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1
",3.5631,0.7319447343790001,2.69080741113576
"CNC(=O)c1ccc(Cl)c(NCC(=O)N2CCNC(=O)C2)c1
",0.0699,0.7508477814390001,2.2673715286873883
"O=c1cc(CSC(=S)N2CCCC2)c2cc3c(cc2o1)CCC3
",3.8956,0.5890555828540001,2.5979875341678635
"Cc1ccc(S(=O)(=O)/N=C(\[O-])c2cccn2C)c(Br)c1
",1.59182,0.624766936608,3.058120923596567
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(Oc2ccccc2)cc1
",4.6472,0.760661638271,2.6214941273269456
"CN1C[C@@H](C(=O)N2CCC(c3cc4ncccc4cn3)CC2)CC1=O
",1.8141,0.8433875660600001,3.0218600763267713
"CCN(CC)C(=O)C[NH+]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1
",1.3343,0.551854949326,3.850920387483253
"CC(=O)Nc1ccc(/C=N/c2ccccc2C(=O)[O-])cc1
",1.7591,0.873271284349,2.4097077664556394
"COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)c1
",5.2556400000000005,0.378244367003,2.28999886177529
"C[C@H]([NH2+]CC(=O)NC1(C#N)CCCCC1)[C@@H](C)n1cccn1
",0.73868,0.8261042314399999,4.325228717319688
"Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)c1
",3.92364,0.451335399681,2.463274370481635
"COc1ncccc1C(=O)Nc1nc(Cc2nc(-c3ccccn3)no2)cs1
",2.8348,0.52693274,2.4855940362198883
"Cc1sc(-n2cccc2)c(C(=O)OC[C@H]2CCCCO2)c1C
",3.88154,0.776951204102,2.9883429116225986
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCCCCC2)C1
",1.4547,0.7895382604060001,4.167853320684804
"CCOc1ccc(C(=O)c2ccc(F)cc2)cc1OCC
",3.8541,0.733219912081,1.6540457064817142
"CNC(=O)[C@@H](C)CN(C)C(=O)Nc1nnc(CC2CCCC2)s1
",2.1166,0.8340843876530001,3.1081704881239616
"O=C(N[C@@H](c1ccccc1)C1CC1)c1n[nH]c(=O)[nH]1
",0.9791,0.7740125656929999,3.0004622708541326
"N#Cc1cc2c(nc1NC(=O)Cc1c(F)cccc1F)CCC2
",2.90138,0.939404687546,2.4618843883584494
"CCc1nc(-c2ccc(F)cn2)nc(NC)c1I
",2.8864,0.8509399031820001,2.6156751182996056
"[NH3+][C@H](/C=C\c1ccccc1)C(=O)[O-]
",-0.9398,0.678986083962,3.719469744005107
"CNC(=O)C1CCN(C(=O)CN(C)C(C)=O)CC1
",-0.5507,0.765226831314,2.1356308106072994
"CC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1
",3.5937,0.428813028754,2.1666756810898384
"[NH3+]Cc1ccc(F)c(CS(=O)(=O)c2cccc(F)c2)c1
",1.6806,0.940817625108,2.6945392918949342
"COC1CC[NH+](CCNC(=O)Nc2cccc(Br)c2C)CC1
",1.57272,0.742891789455,3.587469511032912
"O=C(Cn1cccn1)NCc1ccc(C(=O)N2CCCC2)cc1
",1.4355,0.917383214059,1.9433558464525935
"Cc1sc2nc(CSc3nncn3Cc3ccco3)[nH]c(=O)c2c1C
",3.1265400000000003,0.533570978464,2.722789697715104
"CC(=O)N(CCC[N+](C)(C)C)C[C@H]1[C@@H](C)C=C(C)C[C@@H]1C
",3.1696,0.536565714505,4.062022629403753
"CCOc1ccccc1CCNC(=O)N1CCCC[C@H]1C
",3.2118,0.890669714886,2.3798974605822973
"N#Cc1cc(COc2ccc(CC[NH3+])nc2)ccn1
",0.71168,0.866892238511,2.9663306218461947
"Cc1ccccc1O[C@H](C)CNC(=O)N1CCC([C@H](C)O)CC1
",2.56472,0.874436892119,2.9821973275856752
"Cc1ccc(C[NH2+][C@H]2CCCS[C@H]2C)o1
",1.93552,0.858226299595,4.702945374891606
"Cc1nc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ncccn3)CC2)sc1C
",1.40874,0.828024219808,2.811399680530659
"C[C@](O)(CNc1ccc2ccc(F)cc2n1)c1ccccc1
",3.6935,0.750189577195,2.6144791753588628
"CCC[NH2+][C@@]1(CO)CCC[C@H]([NH+]2CCC(OCC)CC2)C1
",-0.2827,0.62649656935,5.6771438192747805
"Cc1nnnn1-c1cccc(NC(=O)C(=O)NCc2cccc(Cl)c2)c1
",1.87902,0.686892713124,2.150625123559294
"O=C(Cn1c(-c2ncccn2)noc1=O)Nc1ccnn1Cc1ccccc1Cl
",1.8302,0.516811916757,2.616402284158589
"Cc1nc(N[C@H]2CCN(CC(F)(F)F)C2=O)c2cc[nH]c2n1
",1.84142,0.912699478567,3.3625711948148176
"Cc1ccc([C@@H](C)N[C@@H]2CCN(C3CCCCC3)C2=O)cc1[N+](=O)[O-]
",3.48742,0.640097121093,3.1158303361181527
"NC(=[NH2+])[C@@H]1CN(c2cnccn2)CCO1
",-2.2019,0.450921228453,3.7101270662885715
"COCC[NH+]1C[C@@H]2CN(c3nc(CO)cs3)C[C@]2(C(=O)[O-])C1
",-2.6472,0.6248713268580001,5.280787563541604
"C/C(=N\N[C@@H]1N=CN=N1)c1ccc(Cl)c(Cl)c1
",3.0847,0.65725264741,3.8058936912214536
"O=C(NCc1cc2n(n1)CC[NH2+]C2)c1c[nH]nc1C1CCCCC1
",0.6609,0.783126619907,3.818600517966184
"O=C(CCn1ncc(=O)c2ccccc21)Oc1ccccc1-c1ccccc1
",4.0592,0.378221363594,2.1041358748690406
"O=C([O-])c1cccc(CS(=O)(=O)NCc2ccccc2)c1
",0.6697,0.864741107471,2.2772587442913608
"NC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](O)[C@@H]3NC(=S)N(c4ccc(Cl)cc4)[C@H]23)CC1
",0.2373,0.496576416927,4.0326132061146165
"CN(c1c([N+](=O)[O-])ccc(F)c1F)C1CCC([NH3+])CC1
",1.8623,0.684940108325,3.303990154365797
"Cc1nc2sccc2c(=O)n1NC(=O)CC(C1CC1)C1CC1
",2.66282,0.91835948545,2.885672663618031
"CC(C)C[C@H](C)OCCOc1cccc(N)c1
",3.0988,0.577811100004,2.5286711257550056
"Oc1c(Br)cccc1C[NH2+][C@@H]1CCCc2ccc(F)cc21
",3.4348,0.8553347623530001,3.683473614428452
"CC(C)(C)Oc1ccc(C(N)=[NH2+])cn1
",-0.2767,0.519558710443,3.1248785066900595
"C[C@H](CO)CSc1ccc(C[NH3+])cc1
",1.149,0.728425112538,3.4225517039487747
"CCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C(/C)[O-])cc2)c1
",1.7548,0.579814747394,2.3496902030022633
"Cc1cc(F)ccc1CCNC(=O)C1CCC([NH3+])CC1
",1.59352,0.871480616077,2.7082028833035245
"COc1ccc(CC(=O)NC[C@H](O)c2ccc3c(c2)CCO3)cc1OC
",2.031,0.79671253634,2.562902206952666
"CCCc1c(C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)[nH]c(C)c1C(C)=O
",3.58492,0.482537716718,2.541414527326588
"COc1ccc([C@H]2CCCN2C(=O)CNC(=O)C(C)(C)C)cc1OC
",2.5296,0.8863746171670001,2.583194804833557
"COC(=O)/C=C(\Nc1ccccc1F)C(=O)NCc1ccccc1
",2.6109,0.629918000698,2.055312441999068
"CCCN(CC#N)C(=O)c1c([O-])c(Cl)cc(Cl)c1Cl
",3.09618,0.624252853493,3.1688187896783635
"C[NH+](CC(=O)Nc1ccccc1Cc1ccccc1)Cc1cccs1
",2.9923,0.667199831072,3.2314042544089623
"Cc1cnc([C@@H](C)NC(=O)c2ccccc2NCc2cccnc2)s1
",3.94962,0.680785547253,2.6950177686344627
"CC(C)Sc1cccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)c1
",4.4591,0.359350290362,2.639141396734473
"CN(C(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2)C1CCOCC1
",4.1501,0.781056715808,3.1013079881239616
"Cc1noc(CCCC(=O)Nc2cccc(C(=O)N3CCCC3)c2)n1
",2.5754200000000003,0.8694272911579999,2.0671762361766426
"CC/[NH+]=C(/NCC(=O)N1CCCC1)NCc1ccccc1F
",-0.4162,0.530922554964,2.9284310494944488
"Cc1n[nH]c2ncc(NC(=O)N3CCC[C@H]([NH+]4CCCCCC4)C3)cc12
",1.7215200000000002,0.7717105662729999,4.168717580625933
"O=C(NNC(=O)c1ccc(Br)s1)c1ccc2ccccc2n1
",3.1336,0.666444307309,2.118626653890054
"[NH3+]C[C@@H](C[C@H]1Cc2ccccc2S1)c1ccccc1Br
",3.8817,0.862362408813,3.8613041109449218
"O=C(Nc1nncs1)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1
",2.0184,0.939763976885,2.8487002491744797
"C[NH+]1CCN(c2nc3ccccc3nc2Cc2ccccc2)CC1
",1.5553,0.802563163309,3.1099017097321635
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc4c(c3)OCO4)cc2)C1
",2.8534,0.748918232411,2.5602543845162256
"Cc1nc(Cl)c(Cl)n1CC(N)=O
",0.98362,0.798116479256,2.6738815117800456
"CCN(C(=O)CNC(=O)CC(C)(C)C)c1ccc2ccccc2c1
",3.7451,0.8832860740340001,2.1809174193746337
"Cc1cccc(CC(=O)NCc2ccnc(OC3CCC3)c2)c1
",3.1802200000000003,0.878417536252,2.068549563183625
"COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12
",4.89312,0.552708984242,2.340737214992332
"COc1ccccc1C[S@](=O)[C@H](C)C(=O)NC1CC1
",1.611,0.869162295385,3.004062692662984
"CCOC(=O)[C@H](C)c1n[nH]c(N)n1
",0.0535,0.665225853131,3.3048017220270856
"C[C@@H](CCCO)NC(=O)N1CC=C(c2cccs2)CC1
",2.7078,0.873022071218,2.9985192711690964
"CC(C)Oc1ccc([C@@H](C)NC(=O)N2CCCN(c3nccs3)CC2)cc1
",3.9132,0.815579312111,2.6992412205695686
"CO[C@H](C)C(=O)Nc1cc(C)nn1-c1ccc(Cl)cc1
",2.80752,0.936808812757,2.5012784467303764
"Cc1cccc(N2C(=O)/C(=C/N[C@@H]3CCS(=O)(=O)C3)c3ccccc3C2=O)c1C
",2.6080400000000004,0.619442285641,2.9798261120987046
"CCc1ccc([C@H](CC)[NH2+]C[C@H](C)[S@](C)=O)cc1
",2.0305,0.8102877855600001,4.4395405631210565
"CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
",1.0307,0.855862075731,2.3993294894636605
"Cc1cc(S(=O)(=O)NC[C@@H](C)Oc2ccccc2)ccc1F
",2.8799200000000003,0.8821827787729999,2.405867790022887
"CCC(=O)N1CSC[C@H]1C(=O)NC1CCN(c2ccc(C#N)cc2)CC1
",1.95478,0.8791248435629999,2.9250895250399847
"CCc1cc(CNC(=O)NC2CCC(C)(C)CC2)on1
",3.005,0.880645128047,2.5372671690178112
"CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Cl)ncn1
",3.2133,0.778581851486,2.498399113633175
"C[C@@H]1CCc2c(sc3nc(CC#N)[nH]c(=O)c23)C1
",2.17548,0.85565711598,3.1386524335628567
"CCCN(CC(C)(C)C[NH3+])C(=O)c1cc(=O)[nH]c([O-])n1
",-1.0362,0.728450957482,3.8833012816033388
"C[C@H](CCCl)Sc1ncnc2ccsc12
",3.8008,0.459561080743,3.2765653489361544
"O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(Cl)(Cl)Cl
",3.56,0.771269515378,2.0962057070397684
"CCOc1ccccc1N/C=C/C(=O)C(C)(C)C
",3.6261,0.786595015618,2.2762191936528264
"CC[C@@H]1CC[C@@](O)([C@@H](C)C#N)C1
",2.08728,0.686853226433,4.220252510938863
"Cc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc32)c1C
",3.51664,0.5994804321239999,3.1473531461849387
"Cc1cc(Cl)ccc1-c1cc[nH]c(=O)c1
",3.00372,0.777773231377,2.1146781737489717
"Cc1cc(C(=O)CCC(=O)Nc2cnn(CC(C)C)c2)c(C)s1
",3.81904,0.75932193702,2.4360870257210863
"C#CCOc1ccc(NC(=O)C2(C(=O)OCC)CC2)cc1
",1.9804,0.496074621334,2.359975715922886
"COC(=O)[C@@H](N[C@@H](C)c1ccc2c(c1)CCCC2)c1cccc(C#N)c1
",4.0019800000000005,0.80038270622,3.064104033420615
"COC(=O)[C@@H]1CCCCN1c1ccnc(Cl)n1
",1.6619,0.599213358154,2.806665806606069
"CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@](C)(O)C[C@@]4(C)CC[C@H]32)C1
",4.7152,0.677779116927,4.493554754962679
"Cc1cccc(-n2c(C)cc(/C=N\NC(N)=S)c2C)c1
",2.56966,0.5166676051079999,2.2844338373494804
"O=C(Cc1nc(CN2CCOC[C@@H]2C2CC2)cs1)Nc1ccccc1
",2.9351,0.8558562006010001,2.830197721216127
"OC1=Nc2c(Br)cc(Br)c3cccc1c23
",4.3145,0.7363361715440001,3.112656195726993
"Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1c(C(=O)[O-])cnn1C
",2.20434,0.682259534791,2.7792043057962665
"C=CCCCO[C@@H](C)C(=O)c1cccc(Cl)c1
",3.894,0.404352979854,2.619958523463678
"CC[C@@](C)([NH2+]CC(=O)N[C@]1(C)CCS(=O)(=O)C1)C(=O)[O-]
",-2.8382,0.573463835233,4.858484278257715
"C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCl)C1=O
",0.7236,0.643884201589,2.739389588408372
"COCC[C@@H](C)[NH2+]CCc1ccccc1C
",1.5259200000000002,0.7505974335619999,3.5710607770369216
"Cc1occc1-c1cc(NC(=O)NCc2ccncc2)n(CCO)n1
",2.16052,0.63920483012,2.5801993130997194
"C[C@@H](SCC(=O)N1CCO[C@H]2CCCC[C@@H]21)c1cccs1
",3.7123,0.821225142659,3.631292637428516
"Cc1ccc(NC(=O)C2CC2)cc1NC(=O)[C@H]1SCCc2ccccc21
",4.31262,0.812395667791,2.801130897181356
"Fc1nc(F)c(F)c(Sc2ccccc2)c1F
",3.7892,0.582771711288,2.511566418174436
"C[C@H](NC(=O)NC[C@@H]1CC=CCC1)c1cccc(N2CCOC2=O)c1
",3.3597,0.7903009214560001,3.257226819634637
"O=C([O-])c1ccccc1C(=O)N1CCCc2ccccc21
",1.6431,0.8470207170370001,2.277791312739861
"Cc1cncc(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c1
",1.07072,0.8077212181800001,4.27148634860985
"O=C(c1ccnc(OC2CCC2)c1)N1CCC[C@@H](C[NH+]2CCCCCC2)C1
",2.324,0.864060878466,3.8590352645003207
"Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1=O
",4.2934199999999985,0.84800052134,2.3472233605580577
"O=Cc1ccc(O[C@H]2CCCN(Cc3ccccc3)C2=O)c(F)c1
",3.2082,0.7803987412800001,2.6859532662137244
"COc1ccncc1NC(=O)C(=O)N1CCC(C[NH+](C)Cc2ccccc2)CC1
",0.9822,0.7231187174570001,3.5056569637102784
"CC(C)(C)OC(=O)N1CCC(c2n[nH]c3c(C#N)cc(Br)cc23)CC1
",4.31158,0.734875756911,2.854667289688349
"Cc1cccnc1CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1
",3.07382,0.640769471606,2.4513813688579877
"CC[C@H]1CCC[C@@H](NC(=O)CCNS(=O)(=O)c2cccnc2)C1
",1.835,0.798517945573,2.9380510960767983
"Cc1cccc(C2=NN3C(=N)/C(=C/c4cc(C)n(-c5ccc(C)c(Cl)c5)c4C)C(=O)N=C3S2)c1
",6.03185,0.454326984243,2.863237124811681
"CCC[C@@H]1CCC[C@@H](Nn2cccc2)CC1
",3.7806,0.741249525658,3.3782322421123823
"CCC1C[NH+]([C@H](CCOC)C(=O)[O-])C1
",-1.9339,0.577950339348,4.920979498607338
"CC[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc3c(c2)CCC3)C1
",0.4969,0.8060111567649999,3.8447760345068347
"CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3)N3CCOCC3)ccc21
",2.6375,0.759462829252,2.7143414393218848
"C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCC(N)=O)C1=O
",0.20068,0.788012596162,2.771273816857601
"Cc1cc(C)c(NC(=O)CNC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c(C)c1
",3.13846,0.6850896672069999,2.424183085217649
"C=CCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
",2.0616,0.8119315729600001,2.3902261001809872
"CCc1ccc(C2=C[C@H](C(=O)NC3CCCCCCC3)N=N2)cc1
",4.6534,0.8220737321439999,3.1083624683159714
"COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
",0.5479999999999999,0.8329663059970001,1.7120741170697595
"O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)CCc1ccc(Cl)cc1Cl
",0.6377,0.8939188756890001,3.3565726451857114
"O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
",3.0518,0.89709006581,2.25626898527727
"COC(=O)[C@H]1CN([C@@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1
",1.88158,0.799699120651,3.4655213803080214
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCC2CC2)CC1
",0.9062,0.836712889393,2.8482215684026304
"C[C@H](SCc1ccccc1)C(=O)NCc1ccc(N2CCCC2)[nH+]c1
",3.039,0.8200828754389999,3.4192282796987414
"CCc1nc(CSCc2ccc(F)cc2Cl)no1
",3.8579,0.8099212570309999,2.379838955403679
"CCCc1nnc2sc(-c3ccc(NC(=O)c4cccc(C)c4)cc3)nn12
",4.36602,0.536957635325,2.182902293198968
"CCO[C@H](C)c1nc(CN(C)C(=O)c2cc(C)n(C(C)C)c2C)cs1
",4.51204,0.695119147358,3.1775678547423847
"OCc1cnn(-c2ccncc2)c1C(F)(F)F
",1.7784,0.8805150196439999,2.514347432904387
"CC(C)Cc1nnc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)s1
",3.1782,0.8045289572300001,3.1268754845534663
"CC(C)CCc1ccc(S(=O)(=O)N2CCS(=O)(=O)[C@H](C)[C@@H]2C)cc1
",2.4713,0.794228886741,3.3908908393710897
"COc1ccc(CN=C=O)cc1
",1.531,0.505029246361,2.1458053623128155
"Cc1ccc(NC(=O)N2CCn3cccc3[C@@H]2C(C)C)c(Cl)c1
",4.6947199999999984,0.8131742893359999,2.9276361131239628
"CCOc1ccc(CNC(=O)c2ccc(-c3cccnc3)nc2)cc1
",3.4723,0.7337099398420001,1.869931109727748
"CC(C)(C)NC(=O)COc1ncnc2sc3c(c12)CCC3
",2.4735,0.945203251564,2.4624756934439027
"CC(C)C[NH+]1CCN([C@H]2CC[C@@](CO)([NH2+]C(C)C)C2)CC1
",-0.9017,0.623894935936,5.6275327317416215
"CO[C@@H]1CCCC[C@H]1NC(=O)N1CCc2cc(F)ccc2C1
",2.8510000000000004,0.906003376841,2.9902516878975
"Cn1cc(NC(=O)CNC(=O)CC2CCCCC2)c(-c2ccccc2)n1
",3.1122,0.8259982022560001,2.1869950279251995
"CC1(C)CC[C@H](C[NH+]2CCCC[C@@H]2CO)[C@@H]1O
",0.2132,0.678920769963,5.428959582934291
"COCc1cccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)c1
",3.727,0.8143267114830001,2.2316191482645547
"CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(CNC(=O)OC(C)(C)C)CC1
",-0.3499,0.58065898292,4.020340442217068
"O=C(NCc1ccnc(Oc2ccc(F)cc2)c1)N[C@H]1CCCC[C@H]1CO
",3.3633,0.711233148204,2.990224622219092
"CCc1ccccc1NC(=O)CNC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
",3.0188,0.7001482704430001,2.549251828932276
"CN1C(=O)[C@](O)([C@H]2SC(N)=NC2=O)c2cc(Br)ccc21
",0.5698,0.781831902261,3.725511891669945
"C[C@@H](Cl)C(=O)Nc1sc2c(c1C#N)CCC2
",2.67428,0.822017509563,2.867521126687272
"C[NH+]1CCC(C[NH2+][C@H]2CCOC3(CCCC3)C2)CC1
",-0.0337,0.76129871574,5.8373391512973
"COc1ccccc1OC1CCN(C(=O)c2cnc(C)nc2)CC1
",2.47722,0.8623206729790001,2.14073447623082
"O=C(CCc1ccc2c(c1)OCO2)Nc1cccc(OC2CCCC2)c1
",4.308,0.8059873564419999,2.05530980914398
"C[C@H]1CN(CC2CCN(Cn3c4c(sc3=O)CCCC4)CC2)C[C@H](C)O1
",2.5673,0.8040698363009999,3.494036765229346
"CC[C@H]1CCC/C1=N\NC(=O)CNc1ccccc1Cl
",3.4342,0.800276684637,2.854339514084076
"CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)ccc1F
",1.791,0.752919057052,2.880455324232156
"C[C@H](NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1
",3.9973,0.541387431581,2.512117453188859
"CCN(C(=O)[C@H](C)OC)[C@@H](C)c1ccc(C#N)cc1
",2.50268,0.816021431436,3.0599371966657696
"CC[C@H]([NH3+])Cc1ccccc1N1CCC(C)(C)C1
",2.4859,0.869625488329,3.4785064969112724
"CCOc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)Cn2ccc(C)n2)cc1
",0.49712,0.673556719537,4.010514671675775
"NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[NH+]12
",1.4234,0.633489412963,4.438169825568343
"Clc1ccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)cc1
",4.6695,0.530921332369,2.363334795598268
"O=C(c1n[nH]c([O-])n1)N1CCC[C@H]1C[C@H](O)c1ccccc1
",0.6066,0.876397899592,3.671168171413981
"CCCCn1nnnc1C[NH2+][C@H]1CCc2nc(C)nn2C1
",-0.54848,0.802298106108,4.2886460608345045
"CC(=O)NCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1
",1.7497,0.7922605686499999,2.049777333852976
"C[NH2+]C[C@H](C)C(=O)N1CCCCC[C@H]1c1cccn1C
",1.2981,0.896081485501,3.888963082146136
"Cc1c(F)cccc1NC(=O)N(C)C1CCCCCC1
",4.32062,0.7693757867059999,2.041483377809021
"CCn1ncc(-c2csc(N)n2)c1C
",1.91712,0.8247506958830001,2.4814971537394754
"O=C([C@@H]1COCCO1)[C@@H]1CCOC2(CCSCC2)C1
",1.6633,0.778728083479,4.617822103396375
"CC(C)c1nc(CN(C2CC2)[C@H](C)c2ccco2)no1
",3.5116,0.788681011713,3.2497650201569486
"CCc1nn(C)c(OC)c1CNC(=O)N[C@H]1CCN(C(C)C)C1=O
",0.7996,0.816616440231,3.285216348282159
"C[C@@H](NC(=O)NCC(C)(C)c1ccncc1)c1cnn(Cc2ccccc2)c1
",3.6644,0.6422132423,2.8299838848127905
"Cc1cccc2cc(/C=C3\SC(=S)N(C)C3=O)c(N3CCC(C)CC3)nc12
",4.610519999999998,0.522111213509,2.6198603747934857
"CC[NH2+][C@@H](Cc1nc(-c2ncc[nH]2)no1)C(C)C
",0.6101,0.8010692578090001,4.219409899626205
"C[C@@H](OC(=O)C1CCCC1)C(=O)Nc1ccccc1
",2.747,0.8433127945209999,2.1072443221361823
"c1ccc2sc(N3CCC[C@@H](c4ccn[nH]4)C3)nc2c1
",3.4034,0.768450603924,2.881581943233872
"CC(=O)N1CCC[C@@H]1c1nnc2n1CC[NH+](C1CCCC1)CC2
",0.3451,0.875049106841,4.5223781578095545
"CC(C)(C)[NH+](CC(N)=O)Cc1cnn2c1NCCC2
",-0.6326,0.707566388775,4.651617990775237
"CCCC[C@H](NC(=O)Cn1nc(C)c2ccccc2c1=O)c1cccnc1
",3.14762,0.6890423337360001,2.66167858320693
"Nc1nc(COC(=O)c2ccc(NC(=O)C3CC3)cc2)nc2ccccc12
",2.9175,0.670075834916,2.036589298501358
"CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C
",2.8267,0.923314501864,2.3912458613044976
"CCC(=O)Nc1cccc(C(=O)N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)c1
",4.3365800000000005,0.780649705141,2.5652740395374725
"Cc1nc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)sc1C
",3.08374,0.664135264087,2.1545032513182463
"CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)cc1
",1.2453,0.8015197685909999,2.6113142381239616
"O=C(OCC1CC1)c1cccc(NC(=O)c2cccs2)c1
",3.5672,0.838147876047,1.8930390050475552
"Cc1nc(C2(NC(=O)c3ccc4ccc(Cl)cc4n3)CCCC2)no1
",3.77892,0.748922123589,2.607282005407411
"O=C(CSc1nnc(-c2ccco2)o1)Nc1nn(Cc2ccccc2)cc1Cl
",3.9586,0.440205888217,2.4175621412855524
"CNC(=O)c1ccc(CSCc2cccc(NC(C)=O)c2)cc1
",3.438,0.8360349610009999,1.885818352855491
"C#CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
",1.3295,0.8059652214309999,2.4485188663107955
"CCCOc1ccc(NC(=O)N[C@H]2CCCC[C@H]2CO)c(C)c1
",3.45642,0.7355007321670001,2.815840681875615
"CC1=C2[C@H](c3c(F)cccc3F)C(C#N)=C(N)O[C@H]2N=N1
",2.83838,0.8558758193449999,4.034759522192552
"CC(=O)c1ccc(-n2c(C)cn(C[C@H](O)c3ccccc3F)c2=O)cc1
",3.02272,0.708760484154,2.7932287142291727
"C[C@H](NC(=O)Nc1ccc2c(c1)CCO2)c1nnc2ccccn12
",2.5469,0.774575236519,2.7764424683159703
"Cc1cccc(N(C)CCC(=O)OC(C)C)c1
",2.77292,0.730684753845,2.0187103945495863
"CN(Cc1ccc(N2CCCCC2)cc1)Cc1cc(=O)n2ccccc2[nH+]1
",2.7359,0.6964002094789999,3.058053323084371
"NC(=O)c1ccc(NC(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)cc1F
",3.611,0.767405381707,3.1837516425682244
"CCCOc1cccc(N[C@@H]2CC[NH2+]C2)c1
",1.223,0.793827507503,3.6325628392300473
"O=C(NCCOC(=O)Nc1ccccc1)Nc1ccccc1
",3.0568,0.733714234692,1.6427209533406018
"C[NH+](C)CC(C)(C)CNC(=O)NCC(=O)[O-]
",-2.7938,0.484140189973,4.2542625466428925
"CCOC(=O)Cn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
",3.1155,0.61135288813,2.603230273701678
"CN(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
",4.2775,0.448811175771,2.719224404779018
"COc1ccc(NC(=O)c2cccc(OC)c2)cc1
",2.9561,0.906985139765,1.3320694563450302
"COCCn1c(-c2ccc3ccccc3c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
",2.153,0.462458362672,2.5652065214259743
"Cc1cscc1C(=O)NC1(C(=O)[O-])CCCC1
",0.8490200000000001,0.8802906745379999,3.2375114263577416
"O=C(Cn1ncc(Br)c(Br)c1=O)C12CC3CC(CC(C3)C1)C2
",3.5538,0.719937047036,3.9533572589721127
"Cn1nncc1CN1CCC[C@H]([NH+]2CCCC2)CC1
",-0.1517,0.851216015712,4.607477289169151
"C[S@](=O)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2
",0.4529,0.8229093063259999,3.276487705811461
"O=C(c1cc2ccccc2o1)N(Cc1ccsc1)C1CC1
",4.2991,0.6894920087530001,2.248539459019812
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1Cc1sccc1C#CCO
",0.7334,0.802242976412,5.017024793796739
"COc1cccc([C@H](C)CC(=O)Nc2ccccc2C(=O)N(C)C)c1
",3.5293,0.85467198573,2.364757651577605
"Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)Cc2ccc(C(N)=O)cc2)c1C
",2.13124,0.612165992774,2.220089021236236
"CC(C)[C@H](O)[C@H]1CSCCS1
",1.8519,0.725635394868,4.232663612062916
"CCc1onc(C)c1NC(=O)c1ccc(F)c(F)c1F
",3.21502,0.8669423887250001,2.529805538981181
"CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
",4.4785,0.4648985895660001,2.3791623574186613
"O=C1/C(=C\c2csc(-c3ccco3)n2)CN(CC2CC2)C/C1=C\c1csc(-c2ccco2)n1
",5.8813,0.319810880881,3.237930974026193
"CCc1csc(NC(=O)CCCn2ccnn2)n1
",1.7159,0.8694616986910001,2.473918088713809
"COc1ccc(F)cc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)C
",3.6376,0.5543530473480001,2.53052696679956
"Cc1cc(C)n(Cc2cccc(C[NH2+]Cc3ccco3)c2)n1
",2.40484,0.759278629091,3.057735136032912
"COc1ccc(C)cc1NC(=O)[C@@H]1CCC(=O)N1
",1.22072,0.8549804648579999,2.4147258815266586
"O=C1c2n[nH]c(-c3ccc(F)cc3)c2[C@H](c2ccc(O)cc2)N1c1ccccc1
",4.6712,0.51453984891,2.6894196407922326
"CCNC(=O)CNc1ccc(C)cc1Br
",2.30552,0.883265540679,1.9059537567026048
"CC(=O)Nc1nc(C(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cs1
",2.5822,0.907085225041,2.9086249679059333
"NC(=O)c1cccc(CN(Cc2cccnc2)C[C@H]2CCCO2)c1
",2.3617,0.849070122385,2.5843804902939915
"C[C@@H]1Oc2c(cccc2C(=O)NC2(c3ccccc3)CCCC2)NC1=O
",3.6053,0.866147361868,2.9856679449984043
"Cc1cc(Br)ccc1C[NH+]1CCN(CCN2C(=O)CCC2=O)CC1
",0.60702,0.75748343674,3.5214877813655843
"CC(=O)c1ccc(OCC(=O)N[C@@H](C)c2cn(C)nc2C)cc1
",2.18732,0.8318929618800001,2.5020164702668186
"Cc1cc(F)ccc1CCNC(=O)C(=O)N1C[C@@H](C)Oc2ccccc21
",2.60692,0.857897297327,2.8363066383598365
"C[C@H]1Cc2ccccc2N1S(=O)(=O)CCNC(=O)c1ccc(F)c(F)c1
",2.4756,0.86600327175,2.6992979449984045
"Cc1cc(C[NH2+]Cc2ccccc2Br)cc(C)c1F
",3.46864,0.868032747625,3.1881467664563026
"Cc1nc(CN2CCN(C(=O)[C@H]3C[C@H]3C)CC2)nc2ccccc12
",2.23842,0.870806498301,2.893351826362041
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)[C@H]1CCCO1
",2.6908,0.807313451691,3.197945938835728
"Cc1cnc(C(=O)Nc2ccc(C)c(C)c2)cn1
",2.65416,0.875768120914,1.8724689644534536
"CCO[C@H]1C[C@@H]([O-])C12CC[NH+](Cc1cnc3ccc(Br)cn13)CC2
",0.7996,0.848626650159,5.530976006862353
"Cc1ccc(C[NH+]2CCC[C@](C)(CO)C2)o1
",0.76532,0.808729705914,4.8431655972678636
"COc1ccc([C@@H](NC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1
",3.3129,0.738916845547,2.299807149905366
"CCOCCN(C)C(=O)[C@H]1CC[C@@H](C)O1
",1.0488,0.652164290775,3.485194443350092
"Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cc1C(N)=O
",4.3921199999999985,0.6193531216170001,3.1144531281206564
"C[C@H]1CCN(C(=O)c2sccc2C2CC2)[C@H](C)C1
",3.8861,0.766717329197,3.1708660863729854
"COc1cc(C)ccc1NC(=O)c1cccnc1N1CCOCC1
",2.48752,0.933667449829,1.9760254461304871
"Cc1cc(N(C)Cc2ccncc2)c2ccccc2[nH+]1
",2.99372,0.7202733639569999,3.202224018203109
"CCOc1ccc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2N)cc1
",3.6734,0.591344636224,2.1961092140288674
"Cc1cc(C)cc(NC(=O)NCC(C)(C)[C@@H](O)c2ccccc2)c1
",4.1847400000000015,0.7412312467990001,2.6717757350492377
"CC[C@H](C)[C@H](O)Cc1nc2ccccc2n1CC
",3.0057,0.8711124812469999,2.8980165479114484
"O=C1Nc2ccccc2[C@]1(O)C(F)(F)F
",1.3886,0.6967206438600001,3.0295654204925064
"C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OC
",4.6692,0.330122779047,3.1758479029394535
"CO[C@H]1CN(C(=O)c2cn(C(C)C)cc(C(=O)[O-])c2=O)CC[C@H]1[NH3+]
",-1.7359,0.742565530426,4.338073772063397
"C[C@H]1CCC[C@H](CNC(=O)N2CCC[C@H](C(=O)NCC(F)(F)F)C2)C1
",2.9128,0.79991289549,3.3150165753397762
"COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1
",2.3011,0.720448647184,2.7085714499881064
"Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1[C@H](C)c1ccncc1
",4.43184,0.411118317842,3.1673637321708488
"Cc1cc(C)cc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)c1
",3.98026,0.78144070863,2.3480752568448
"Cc1cc(NC(=O)N(C)Cc2cn(C)nc2C(F)(F)F)c2ncccc2c1
",3.95942,0.7257389873540001,2.6702118246238844
"Cc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
",2.8018,0.7131532374840001,2.519686574483904
"CC(=O)Nc1ccccc1Oc1nc2ccc(N)cc2[nH]1
",2.8958,0.638552528766,2.282127466586015
"CC[C@H]1C[NH2+][C@H](C(C)C)CN1[C@@H]1CCCC1(C)C
",2.2473,0.819496279827,4.9944831062921695
"COC(=O)C[C@H](NC(=O)c1cccc2cc[nH]c12)C1CC1
",2.2394,0.830032801699,2.865820485354135
"COc1ccc(OCC(=O)N2CCOC[C@H]2C[NH+](C)C)cc1
",-0.5541,0.7969533833679999,3.3661423089994145
"Cc1nn(Cc2c(C(=O)Nc3cccc(C(F)(F)F)c3)noc2C)c(C)c1[N+](=O)[O-]
",4.02396,0.471842323442,2.542082579746737
"O=C1CC(c2cccs2)CC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1
",2.4793,0.616676813642,3.6829595175678267
"C=CCC[C@H](C)[NH+](C)Cc1ccoc1C
",1.95742,0.711352958202,4.692920146914818
"Cc1ccnc(NNC(=O)c2ccnc(C3CC3)n2)c1
",1.81432,0.8331971079610001,2.543184621302368
"COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4cccc(C(C)=O)c4)CC3)n2)cc1
",2.3488,0.553594091562,3.1353863243357374
"CSc1ccc([C@@H](C)NC2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)cc1
",2.4099,0.714866143056,4.4532556682367614
"CSc1ccc(C[NH2+]Cc2ccc(OC(C)C)cc2)cc1
",3.4593,0.775695858667,2.8991420819706306
"Cc1cc(NC(=O)c2ccccc2SCc2cccs2)ccn1
",4.99612,0.63712923586,2.1520876489784264
"CNC(=O)c1ccc(N2CCN(C(C)(C)C[NH3+])CC2)nn1
",-1.0213,0.779314798682,3.024003832633761
"COc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2cnn(C)c2C)c1
",0.61742,0.7270814850920001,4.052933911572627
"C[C@@H]1C[C@@](C[NH3+])(N(C)C2CCC(C)(C)CC2)CS1
",2.3931,0.854656663815,4.693626017299202
"Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl
",4.21542,0.459253743878,2.39881874180214
"CCc1c([O-])nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n(-c2ccc(F)cc2)c1=O
",3.1847,0.525180200144,4.0284940053734495
"O=C(NC[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.4196,0.879621850732,3.4497361863057634
"Cc1c(Cl)cccc1NC(=O)CNC(=O)c1nccnc1-c1nc2ccccc2s1
",4.08362,0.471710932113,2.333610884258764
"Cc1ccc2c(c1)nc(C[NH3+])n2C
",0.62362,0.692567634632,2.8650512884703634
"O=C(c1ccc(N2CCOC2=O)cc1)N1CCO[C@H](c2ccc(Br)cc2)C1
",3.6194,0.7261770721870001,2.7248450090887406
"COCCOCCNC(=O)N1CCC[C@H]1c1cccc(C)c1
",2.50452,0.7865773740440001,2.5676835709632595
"O=C(NCc1ccc(Br)cc1)c1ccc(F)c([N+](=O)[O-])c1
",3.4264,0.662313282857,1.793080755710685
"CN(C)C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
",3.089,0.812487651945,2.1820459575026643
"COc1ccc2sc(OC3CCN(C(=O)COc4ccccc4)CC3)nc2c1
",3.7537,0.614369424524,2.229448632842775
"O=C1C[C@@H](c2ccccc2Cl)[NH+]2CCCC[C@@H]2C1
",2.1814,0.827615698199,4.624090502741875
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2cc(-c3cccnc3)on2)CC1
",-0.479,0.63981657838,3.9829897911522494
"Cc1ccc(-c2ccc(=O)n(CC(=O)N[C@H](C)CCc3ccccc3)n2)cc1C
",3.66464,0.6526333908649999,2.5249220262116907
"O=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCCCCC1
",4.5760000000000005,0.549862635774,2.5841264795739054
"CN[C@]1(C#N)CC[C@H](SCCS(C)(=O)=O)C1
",0.79848,0.8062488039,4.141411894226718
"C[NH2+]C1CCC([NH+](C)Cc2ccc(Br)c(C)c2)CC1
",1.27662,0.8409752530969999,4.96855549775302
"CCOc1ccc([C@@H](C)NC(=O)N[C@@H](C)c2ncc(C)s2)cc1OC
",3.98022,0.7531651009620001,3.0241776557550386
"COC(=O)c1cccc(C(=O)NCCNc2ncc(Cl)cc2Cl)n1
",2.4119,0.600223614878,2.286054158754657
"Cn1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21
",3.6716,0.7676674968800001,2.094582454339669
"CCN(C(=O)C[NH+]1CCC2(CC1)OCCO2)[C@@H](C)c1ccc(F)cc1
",1.157,0.8766409458509999,4.4841425351117845
"COCCNC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
",2.07032,0.7266939228489999,1.8910473358516156
"CC(C)([NH2+]Cc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2
",1.5129,0.886520507079,2.94738166646496
"O[C@H](CN1CCOCC1)C[NH+]1CCC(Cc2ccccc2)CC1
",0.2171,0.8069512235870001,3.7289960113140084
"CCN(C)c1ccc([C@@H](C)[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)cc1
",2.4978,0.8285046630699999,4.344523944998404
"CCOC(=O)[C@@]1(C)CC[NH+](Cc2cccc3cn[nH]c23)C1
",0.9209,0.8349216824019999,4.459051511582472
"C[C@@H](C(=O)Nc1cccc(OCCn2cccn2)c1)[NH+]1CCCCCC1
",1.7480000000000002,0.799606533722,3.677709281030793
"CC(C)(C)c1csc(CNCC(F)(F)F)n1
",3.0925,0.882709533565,2.633734189634046
"Fc1ccc([C@@H](CC(F)(F)F)N[C@@H]2CCSc3ccccc32)cc1
",5.6459,0.695470909195,3.1787210571312703
"C[C@H]1CCOCCN1C(=O)N[C@H](C[NH+]1CCCC1)c1ccccc1
",1.2268,0.8814876112989999,4.1481628929425165
"CCCNC(=O)CCC(=O)N1CCC[C@@H]1C(=O)N(C)C
",0.3720000000000001,0.78248230582,2.554793225285154
"CCn1cnnc1CNC(=O)[C@@H](C)Oc1ccc(SC)cc1
",2.1036,0.794512077179,2.7780916886520224
"CC(=O)Nc1cc(C(=O)N[C@@H]2CCCC[C@@H]2C)ccc1Sc1ccc(F)cc1
",5.2438,0.694924158127,2.8729331768061477
"COc1cc(C[NH2+]CCCO)cc(Cl)c1OC
",0.8029999999999999,0.7250671385100002,3.2669212463250075
"C[C@@H]1CCC[NH+]1CC(=O)NC[C@H](O)c1ccc(Cl)cc1
",0.5568,0.758077910317,4.301582651515869
"Cc1ccc([C@@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)C2CC2)cc1
",3.04152,0.736426765132,2.6695026227530825
"O=C1/C(=C\C=C\c2ccco2)CCC/C1=C\C=C\c1ccco1
",5.205,0.701351407537,3.0340771032905764
"CC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)CC1
",4.1705,0.6250692328630001,2.194791689773528
"CC[C@@H](CSC)N(C)C(=O)c1cc2c(OC(F)F)cccc2[nH]1
",3.9829,0.7987477094390001,3.246521964772313
"O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCC[C@@H]1c1cccnc1
",4.5928,0.47175565275,2.997706774521756
"COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1cccnc1
",2.2156,0.862187191827,3.058439621106257
"CCc1ccc(CN[C@H](CC)C(=O)Nc2cc(C)on2)s1
",3.11382,0.813895758614,2.928869768274605
"CC[C@H](CO)NC(=O)N[C@H](C)c1ccc(-c2ccc(F)cc2)cc1
",3.6238,0.737848545195,2.6491276756225237
"Cc1cccc(C)c1N/C(SCc1ccccc1Cl)=C(/C#N)S(=O)(=O)c1ccccc1
",6.4687199999999985,0.404204939743,2.5645116611620797
"O=C(Nc1ccc2nc(C3CC3)oc2c1)c1ccccc1Cl
",4.6109,0.7339936494879999,1.9749255549889568
"CC(=O)Nc1ccc2c(CN(C)C[C@@H](C)c3ccccc3)cc(=O)oc2c1
",3.9869,0.648519293641,2.6831114214213483
"CNC(=O)[C@H]1CCC[NH+](Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1
",0.3888,0.755648695707,4.454960133650402
"C[NH2+]Cc1ccc(-c2ncccn2)cc1
",0.8368,0.809968932396,2.8964831188039177
"Cn1ncnc1C[C@H]([NH3+])c1ccc(F)cn1
",-0.1251,0.8108855230859999,3.796753084729231
"CC(C)S(=O)(=O)CC(=O)Nc1ccc2c3c(cccc13)CC2
",2.7001,0.938594741912,2.369120330705041
"COc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1Cl
",3.1467400000000003,0.793992926673,2.3384986399888845
"C[NH2+]CC[NH+](C)[C@H]1CCCCC1(C)C
",-0.3369,0.6419304121239999,5.719456574008433
"O=S(=O)(CCC1CC1)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
",2.943,0.867102059719,3.327124008749788
"C=CCNC(=O)CN1CCN(c2ncc(C#N)cc2Cl)CC1
",1.03088,0.83209537364,2.403929312521745
"CCCn1cc(NC(=O)c2ccc(C)cc2O)cn1
",2.5594200000000003,0.8844817651189999,2.0467638927262595
"CC1CC[NH+](C[C@H](O)C[NH+](C2CCCC2)C2CCCC2)CC1
",0.4322,0.666397338517,5.2956288319522695
"C[NH2+][C@@H](c1csc(C)c1)[C@@H]1CN(C(C)C)CCO1
",1.40002,0.904460713326,4.391875317142216
"Cc1cc(F)ccc1S(=O)(=O)NCc1cn2cc(Br)ccc2n1
",3.0228200000000003,0.727151840562,2.42221861912768
"C[C@@H]1CC2=C(C[C@]1(C)[C@]1(C)[NH2+]CCO1)C(C)(C)CCC2
",3.2391,0.7205392123459999,5.179453126041342
"CC(C)n1c[nH+]c(S(=O)(=O)/N=C(\[O-])c2ccccc2-n2cccn2)c1
",0.5646,0.49945653108,3.8945837636491696
"CN(CC(C)(C)C[NH3+])C(=O)c1ccc[nH]1
",0.3548,0.756528299556,3.5155204264962245
"O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(N2CCCC2=O)cc1
",1.8783,0.731332546841,2.8780366108948225
"CCC[C@]1(O)C[C@@H](c2ccc(OC)cc2)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]1C
",3.6206,0.7955560927349999,4.133283619663602
"CNC(=O)c1cccc(N2CCC(c3c[nH]c4ccccc34)CC2)n1
",3.3065,0.758861147861,2.25978569350014
"CC[C@@H]1C(=O)NC(=O)CN1C(=O)[C@@H]1CSc2ccccc21
",1.1395,0.8428004148549999,3.538179960083124
"COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cnn4cccnc24)O3)c1
",3.5698,0.444428319083,3.071954642633268
"COc1cc(C)c(C(=O)N[C@@H]2CCc3cc(F)ccc32)cc1OC
",3.56862,0.910053747232,2.4866313972974368
"CCOc1ccc(N[C@@H](C)C(=O)Nc2ccccc2Br)cc1
",4.2869,0.772216788749,2.1916914405130634
"COc1ccccc1[C@H]([NH3+])[C@H]1CCOC2(CCCCC2)C1
",3.1077,0.917594275849,4.120764771656937
"COC(=O)c1ccc(C)c(NC(=O)NCCCc2[nH]cc[nH+]2)c1
",1.67812,0.5628272027619999,3.100786400192768
"CCOCc1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2CO)cc1
",2.5734,0.7213000390979999,2.8223740976905685
"CCSCCC(=O)N[C@H]1CCCC[C@@H]1[S@@](=O)CC
",2.3256,0.7332946165209999,3.797784952446017
"O=C(CCCN1C(=O)CCC1=O)Nc1cccc2c1CCCC2
",2.4331,0.848765355971,2.1756097030437638
"COc1ccccc1CNC(=O)NCc1nc(-c2ccccc2)cs1
",3.8181,0.6862351631489999,1.9413658831734804
"COc1ccc(N(Cc2cccnc2)S(=O)(=O)c2cn(C(F)F)nc2C)cc1
",3.38572,0.587275275172,2.568492751763255
"CN(Cc1ccccn1)C(=O)C1CC=CC1
",2.0062,0.7276750033939999,2.373896635883449
"COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccnc3)C2)cc1
",2.2993,0.770590497674,2.5482004502267004
"Cc1cc(NC(=O)Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)ccc1Br
",4.51366,0.461212970667,2.365201505265661
"Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC[C@H](C(=O)NCCc2ccccc2)C1
",3.4572199999999995,0.580866677259,3.734674671675776
"CC[NH+](CC(C)(C)O)[C@@H](C)C(=O)N(C)C
",-0.8612,0.659183045537,4.738078140931349
"CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
",0.0755,0.6405897121280001,3.1542833852779832
"CCOc1ccc(C(=O)N(C)[C@H](C)c2ccco2)cc1
",3.5115,0.817761224671,2.404598261915192
"Cc1ccccc1C(=O)N(C)CCc1noc(-c2ccccc2Cl)n1
",4.01312,0.668672813602,2.146190997823448
"Cc1cscc1C[NH2+][C@H](C)C[C@@H]1CCCCC[NH2+]1
",1.40452,0.817904966884,5.465883021284228
"CC(=O)Nc1ccc(NC(=O)COc2ccc(C=O)cc2Cl)cc1
",3.1284,0.776483420131,1.8546700026122915
"Cc1nc2ccccc2n1-c1ncnc2c1CCCCC2
",3.3928199999999995,0.628150391242,2.3769026775041304
"O=C(NCCN1C(=O)CCC1=O)c1cc2ccccc2s1
",1.7801,0.8818495340289999,2.16534208197063
"CC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)no1
",2.0349,0.721570931074,2.5499187386205424
"c1nc(CC[C@H]2CCCC[NH2+]2)cc(N2CCCOCC2)n1
",0.7518,0.904345948256,3.9503444935493297
"CC[C@@H](C)C[C@@H](C)NC(=O)NC1(CC(=O)[O-])CCC1
",1.173,0.7367960935340001,3.77863006544405
"C[C@H](O)[C@H](C)n1cc(C=O)nn1
",0.0324,0.66635460005,3.9879945487119848
"O=C(OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1
",4.1913,0.21945217319,2.3859532935585577
"[NH3+]C[C@@H]1CCO[C@H]1C1CCOCC1
",0.06,0.680885664071,4.34235500958018
"CCc1nc2sc(C)nn2c1S(=O)(=O)[N-]c1cc(C)ccc1F
",3.5032400000000004,0.7027170548970001,3.627078234512295
"COc1ccc(C(=O)NCc2ccc[nH+]c2N2CCOCC2)o1
",0.8689,0.89858026979,3.380743676532961
"Cc1ccccc1[C@@H](NC(=O)c1cnc([C@H]2CCCO2)s1)C(C)C
",4.43012,0.835270719956,3.3019233195747093
"CN(CCC#N)C(=O)CNC(=O)c1cccs1
",0.84998,0.856014584048,2.268062653853649
"C[C@H]1CCCC[C@H]1OCC(=O)Nc1ccc2c(c1)CCCC(=O)N2
",3.4952,0.867888152847,3.015774608183799
"CN1C(=O)N(CO)[C@@H]2[C@@H]1N(CO)C(=O)N2CO
",-2.407,0.543972153835,4.2871329345293185
"O=C(/C=C/C(=O)Oc1ccccc1Cl)Oc1ccccc1Cl
",4.0606,0.462013435959,2.0698618187252187
"CC(C)C[C@H](CNC(=O)c1cc2c(F)cccc2[nH]1)[NH+](C)C
",1.596,0.752378795342,3.683965658875346
"CCCn1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1
",4.9646,0.476062231064,2.602560793941489
"CC[C@@H]1CCCN(C(=O)NCc2ccc(OC)cc2OC)C1
",3.0354,0.89932065566,2.436781763093709
"Cc1cc(NC(=O)Cn2cc(-c3ccnc(N)n3)cn2)n(C2CCCCC2)n1
",2.57112,0.700932219332,2.6534947241498426
"CS(=O)(=O)CCN1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1
",1.0987,0.8508816633480001,3.1171973900227963
"Cc1ccoc1C(=O)N1CCN(CC[NH3+])CC1
",-0.41228,0.807364964657,2.8844050433790187
"CC(C)[C@H]([NH3+])[C@@H](C)c1ccc(S(=O)(=O)N(C)C)cc1
",1.3069,0.896148378522,3.440556552100248
"Cc1ccc(S(=O)(=O)NCc2ccc([N+](=O)[O-])cc2)cc1F
",2.52082,0.6747979802230001,1.8953587418021411
"CO[C@H]1CCCC[C@H]1NC(=O)NCCC[NH+]1CCCCC1
",0.7021,0.643496339143,4.335168384218032
"CC1([C@@H](O)c2ccc3c(c2)CCO3)CCCC1
",3.2352,0.834523069049,3.081177816025222
"CCO/C([O-])=C(\C#N)C(=O)c1ccccc1
",1.00128,0.330116994603,2.6991795942294505
"O=C(COC(=O)c1ccc2ccccc2n1)NC1CC1
",1.6702,0.865075098641,1.8662097225169416
"Cc1nc(-c2ccccc2)ncc1C(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",1.34362,0.909681119675,4.7816694999348925
"CCOc1ccc(CNC(=O)N[C@H](C)c2ccc(C)cc2)cc1OC
",3.96272,0.772933100395,2.23314419720589
"N#Cc1ccc(N[C@H]2CCCCC[C@H]2C(=O)[O-])cc1Cl
",2.32238,0.868418578558,3.3844685766516296
"CC(=O)NNC(=O)CN1C[C@@H](C)C[C@H]([NH3+])C1
",-1.894,0.513500213809,3.893021554334055
"C[NH+]1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
",1.3617,0.585055964009,3.3521140535384024
"Cc1cc(CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)no1
",5.088419999999998,0.378005322911,2.202813360797748
"C[C@H]1C[C@H]([NH+]2CCN(C(=O)c3cccnc3)CC2)CC(C)(C)C1
",1.6371,0.90818546833,4.323354528029461
"CN(Cc1ccc(C#N)cc1)C(=O)NCC1(Sc2ccccc2)CC1
",4.02458,0.824236596152,2.566269654378159
"Cc1cc(-c2nnc(CN3CCCc4c(F)cccc43)o2)c(C)o1
",4.03834,0.700257810597,2.594099693622127
"Cc1ccc(Nc2ncnc(N3CC[NH+](C)CC3)c2[N+](=O)[O-])c(C)c1
",1.07994,0.6464039915959999,3.342990576835982
"CC(C)CCOc1ccc(NC(=O)NC[C@H]2CCC[C@H]2O)cc1
",3.394,0.7067119843780001,2.7578444688578636
"Cc1n[nH]c(C)c1[C@@H]1CCC[NH+]1CC(=O)N1CCC(C(N)=O)CC1
",-0.52976,0.7182401410379999,4.422437664141468
"Cc1c(Br)ccc(Nc2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)c1C
",4.55104,0.559900509386,2.4381134618224265
"C[C@@H](NC(=O)N1CCC(C(=O)c2ccccc2)CC1)[C@H]1CCCO1
",2.8584,0.8573506164,2.8843866483175784
"COCc1cccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1
",2.1303,0.888255332234,2.764711706469692
"O=C(COc1ccc(Cl)cc1Cl)N/N=C\c1ccc(N2CCCC2)cc1
",4.1227,0.571863182381,2.0201931817713525
"N#C[C@@]1(NC2CC2)CCC[C@H](Oc2ccc(CO)cc2)C1
",2.51468,0.871436690668,3.3755899731209333
"Cc1ccc(S(=O)(=O)/N=C(\N)N2CCCCC2)cc1
",1.48432,0.66435346287,2.1609084500557234
"CC(=O)[C@@H](NC(=O)C[NH+]1CC=C(c2cccc(C)c2)CC1)C(C)C
",1.3968200000000002,0.837470439816,4.157982513322139
"O=C(NCc1nnc2ccccn12)c1cnn(-c2ccc(Cl)cc2)c1
",2.4984,0.611177546904,2.2695140391271185
"CC(=O)NCc1cccc(C(F)(F)F)c1
",2.3415,0.809807104213,1.7074135034193
"Cc1cc(CSc2ncccc2C(=O)Nc2ccc3oc(C)nc3c2)no1
",4.3722400000000015,0.491977797768,2.4666898671634647
"CCOC(=O)C1=C(N)[C@H](C2[NH+]=c3ccccc3=[NH+]2)[C@H](Nc2ccccc2)S1
",-2.0387,0.475294174727,4.685373734645127
"O=C(CNC(=O)c1ccc(-c2ccccc2Cl)o1)Nc1ccccc1Br
",4.731,0.583819884146,1.9865107784449505
"CCOc1ccc(-c2nc(COc3cc(C(F)(F)F)c4c(C)nn(C)c4n3)c(C)o2)cc1
",5.23664,0.388673316278,2.6427736697943796
"Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
",3.435,0.841886333382,2.0638217180171683
"CCC[C@@H]1C[C@H]1NC(=O)CCc1c(C)noc1C
",2.52884,0.842366593911,3.1925657786806787
"CC(=O)Nc1ccc(/C=N/O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1
",2.7328,0.6008919812269999,2.6350108098641254
"C[NH+](C)C(C)(C)CNC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1
",0.7322,0.845668867193,3.4458309332232164
"CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)cn1
",2.8769,0.717454953572,2.127610542204604
"Fc1ccc(/C=C/C[NH+]2CCC[C@@H](c3cn[nH]c3)C2)cc1
",2.0245,0.889882677392,4.470839055006788
"O=C(O/N=C1\CCCC2=c3ccccc3=[NH+][C@@H]21)C1CCCCC1
",0.5831,0.653869310771,4.038683567875092
"N#Cc1ccccc1OCC(=O)NNC(=O)/C=C/c1cccc2ccccc12
",2.95108,0.527865763154,2.192122074577192
"CCCNC(=O)[C@H]1CCC[NH+](Cc2cc(C(N)=O)cs2)C1
",0.1681,0.718226441136,4.374879568948834
"O=C(C[NH+]1CCC(OCc2ccccc2F)CC1)NC(=O)NC1CC1
",0.3778,0.709835585917,3.3767786467941936
"O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12
",3.301,0.382244856774,2.466561082830742
"O=C(Cn1ncc2ccccc21)Nc1ccc(N2CCOCC2)nc1
",1.9066,0.7919958251360001,2.1650422964677034
"C[C@@H]1C(=O)NC(=O)CC12CCC(C)(C)CC2
",2.2556,0.641610269537,3.8991674973301618
"CCOc1ccc(N)c(SCc2ccncc2)c1
",3.3548,0.6488748683519999,2.102843828358779
"Cc1cscc1[C@@H]([NH3+])Cc1ccccc1Br
",3.34472,0.8830207469,3.627888469344613
"CCc1ccccc1C[NH+]1CC2(CCN(C(=O)C3CC3)CC2)C[C@H]1C(=O)[O-]
",0.1749,0.824423727015,4.735893280182986
"CCc1c(C(=O)Nc2cccc(-n3cnnn3)c2)nnn1-c1cccc(Cl)c1
",2.7111,0.5552195521109999,2.4400400232951416
"CN(CCC(N)=S)C(=O)C[C@@H]1CCCCO1
",1.0802,0.7451218702269999,2.9190854623516067
"CC[C@](C)([C@H](N)Cc1cc(F)cc(Br)c1)[NH+]1CCCC1
",2.3054,0.845108405849,4.636600050178101
"COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)cc1Br
",5.124,0.6202815028890001,3.282897967844536
"CCOC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C
",1.9739,0.938325770674,2.172318094652155
"CN1CCO[C@H](COc2cc3c(cc2CC[NH3+])OCO3)C1
",-0.0909,0.8472129262710001,3.5417777127891075
"O=C([C@@H]1N=C2SC=CN2[C@@H]1CN1CCc2c([nH]c3ccccc23)C1)N1CCCCCCC1
",3.9455,0.744903458943,3.8884591882021087
"Cc1noc2nc(-c3ccco3)cc(C(=O)N[C@@H]3CCCc4ccccc43)c12
",4.59862,0.542492914503,2.8894130546064107
"CCN(c1ccccc1C(N)=[NH2+])C1CC1
",0.1397,0.5553717503769999,2.910813043757013
"CN(C[C@@H](O)C1CC1)C(=O)c1ccc(F)cc1OC(F)F
",2.27,0.878634480878,2.945648339703176
"Cc1ccc(N2C[C@H](C(=O)NCC(=O)OC(C)C)CCC2=O)cc1C
",2.11424,0.83198897103,2.6221452573222455
"N#Cc1c2n(c(=O)n(CC(=O)NCc3cccs3)c1=O)CCCCC2
",0.98598,0.8937019139219999,2.540843435526588
"Cc1noc(CNc2c(C)ccc([N+](=O)[O-])c2C)n1
",2.51516,0.670704351099,2.516086813347004
"CC(=O)Nc1cccc(Oc2cnccn2)c1
",2.2273,0.8782893482340001,1.954446487649033
"COc1ccc2ccccc2c1/C=N/c1ccc(F)cc1
",4.7381,0.60652139488,1.975672624215271
"CC[C@@H](C)NC(=O)N1CCN(Cc2ccccc2OC)CC1
",2.3209,0.909084462043,2.297330894607356
"Cc1nn(C(F)F)c(C)c1CC(=O)O[C@@H](C)[C@@H]1CCCO1
",2.5482400000000003,0.78292648941,3.6330681917444134
"COCCN1CC[NH+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1
",0.8021,0.806410021334,4.490927324185309
"CO[C@]1(C)C[C@H]([NH2+]Cc2ccc(Cl)o2)C1(C)C
",2.2,0.901998093325,4.847999690382163
"CC(C)NC(=O)C[C@H](C)N[C@H]1C[NH+](C(C)C)C[C@H]1C
",0.1908,0.661404855535,4.851583411066697
"COc1ccc(C(=O)Nc2nnn(C)n2)cc1Cl
",1.1244,0.912879998276,2.1833012721457603
"CCc1nc(CNC(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)no1
",1.8686,0.804409733572,2.8728126491409967
"Cc1ccc2c(CC(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)c[nH]c2c1
",3.96152,0.799506097689,2.360015192607252
"C[C@@H]1CCCC[NH+]1CC(=O)N(C)Cc1ccsc1
",1.1638,0.880867269351,4.4569380682734385
"S=C1SCN(Cc2cccs2)CN1Cc1cccs1
",4.0605,0.752731564673,2.7614961962717697
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)N[C@@H]1CCc2ccccc21
",1.0403,0.774811940727,4.33469536441009
"CCc1nn(C)c2c1[nH]c(=S)n2C[C@@H]1COCCO1
",1.41019,0.873889379627,3.6684289375207992
"Cc1csc(CC(=O)c2ccccc2N)n1
",2.45912,0.652607096178,2.1393977061175637
"O=C1CC[C@H](C[C@@H]2COc3ccccc32)C(=O)N1
",1.6055,0.8122529623989999,3.372826512408489
"N#Cc1cccc(OCC[NH3+])c1
",0.17898,0.708025555353,2.8427107921770687
"CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]([NH2+]C[C@@H]2CCCCO2)C1
",1.5647,0.835457664794,4.249857845712868
"N#CC1([C@H](O)c2cc(Cl)c3c(c2)OCO3)CCOCC1
",2.42248,0.906984200261,3.6446561132743596
"Cc1nc(N2CCN(Cc3cnc4c(C)cccn34)CC2)c2cnn(C)c2n1
",1.95004,0.547522910499,2.6974195104746297
"COc1ccccc1N1CCC[C@@H](NC(=O)NC[C@@H]2CCC[C@@H]2O)C1
",2.1242,0.7656706866740001,3.109628531861514
"COC[C@@H](O)CN1CCC[C@@H](C[NH+]2CCCC[C@H]2C)C1
",0.163,0.7488444834029999,4.684220011921472
"O=C1C[C@H](c2noc(-c3cccc(F)c3)n2)CN1CCc1ccccc1
",3.4343,0.691843641016,2.6598967304235064
"O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1
",2.4449,0.8612319388899999,2.712015020156951
"C/C(=C/C(=O)NCCC(=O)Nc1cccc(C)n1)c1ccc(F)cc1F
",3.21652,0.7663135696960001,2.3304660279251994
"Cc1noc(-c2ccc(C(=O)N(C[C@@H]3CCCO3)c3ccncc3)cc2)n1
",3.26582,0.679669744331,2.8610886237992514
"CCc1cc(C(=O)N2C[C@@H](c3ccc(OC)cc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)on1
",1.5309,0.8795509988529999,5.184983287053392
"C[C@H](OCC1CC1)C(=O)N1CCCN(c2[nH]c3ccccc3[nH+]2)CC1
",1.8358,0.906980909505,3.7240446917113865
"CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1
",5.7441,0.34651036562700005,2.321540532982457
"CC(C)c1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)cc1
",3.713,0.6606064725990001,3.85637387475216
"CCOc1ccccc1NC(=O)c1cccc(OC)c1
",3.3462,0.8900257862340001,1.4677489937720054
"C[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1
",4.4627,0.7486044018770001,2.3232494372997863
"COC(=O)c1ccc(Cl)c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)c1
",3.3817800000000005,0.465745873878,2.4822697882128413
"Cc1csc(CCCNC(=O)C2CC[NH+](Cc3csc(C)n3)CC2)n1
",1.7603400000000002,0.726289034281,3.598307005407412
"Cc1ccc(NC(=O)c2ccccc2C)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1
",3.92004,0.483026954985,2.612164819319013
"O=C(Nc1nc2c(s1)CSc1ccccc1-2)c1cc2ccccc2o1
",5.4143,0.5001294234629999,2.4103867871121936
"C=CCNc1ccccc1C(=O)N(C)C[C@@H]1CCN(c2ccccc2)C1
",3.883,0.7456166708409999,2.6495830219214813
"C[C@@H](NC(=O)c1ccc(=O)n(CC(=O)NC2CCCCC2)c1)c1ccccn1
",2.1832,0.8033166025059999,2.7088577309666366
"Cc1cccc(NC(=O)[C@@H](C)N2CCN([C@@H](C#N)c3ccccc3)CC2)c1C
",3.51292,0.8476689013259999,2.8605224659979704
"CCC(CC)(C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C)C(N)=S
",0.3569,0.753338331031,5.708159059149687
"Cc1ccc(CC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1C
",2.53384,0.842459145834,1.88883280399002
"Cc1cc(F)ccc1NC(=O)CNC(=O)Cc1ccccc1
",2.43152,0.8906298144179999,1.6306752182289388
"COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C)n1)[C@@H](c1cccs1)N(C)C2=O
",4.017919999999998,0.628882776575,3.2856901623919565
"Cc1cccc(NC(=O)[C@@H](Sc2nnc(N)s2)C(C)C)c1
",3.18412,0.8143279390800001,2.8014756038183712
"Cc1nonc1C(=O)N/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1
",1.11612,0.5032226010090001,2.6440826301166904
"C[C@H](O)C[C@H]1CCCN1C(=O)c1cn(C)nc1-c1cccs1
",2.5241,0.940449431886,3.3018393872948746
"CC[NH2+][C@@H]1CCC[C@@H]1CCOC1CCC(C)CC1
",2.7238,0.7709089343709999,4.234754914775353
"O=C(NC1(c2ccccc2)CCCCC1)c1cnc([C@@H]2CCCO2)s1
",4.584,0.8334765267190001,3.105550149091844
"O=C([O-])c1ccc2ncccc2n1
",-0.0067,0.625622451188,2.5348742614433366
"CCc1ccc(-n2c([O-])nc3nc(N4CCC([NH+]5CCCCC5)CC4)ncc3c2=O)cc1
",0.8493,0.664998992403,3.8421855637358866
"N#Cc1c(CN2CCO[C@@H](Cn3cccn3)C2)cn2ccccc12
",1.90848,0.740838495751,3.1756929713340782
"C#CCNC(=O)C[NH+]1C[C@@H](C)C[C@@H]1c1cccc(F)c1
",0.5409,0.787926069893,4.6843991350323515
"CN(C(=O)c1scnc1C1CC1)c1ccc(F)c(F)c1
",3.5753,0.845452964448,2.670683627559269
"C[C@@H](O)[C@@H]1[C@H](O)C[C@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
",4.387,0.7202313913259999,4.336001551819988
"CCC[NH2+][C@@H]1CCC[C@@H](n2nc(C)c(CC)c2C)C1
",2.5194400000000003,0.8697804323,4.3535547156617564
"CC(C)CC1(CNC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)CCCC1
",2.3161,0.7648747122,3.1690267840002875
"Cc1ccccc1/C=N/OCc1coc(-c2ccc(F)cc2)n1
",4.33982,0.498292980027,2.336904870562812
"COC(=O)c1ccc(Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)o1
",2.0585,0.497093583127,2.462031256543316
"C[C@]1(c2noc(CC3(C(=O)[O-])CCCCC3)n2)CCCO1
",1.3381,0.8411559020909999,3.9398974605822987
"CCn1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)cc1=O
",2.2405,0.874882396232,2.7873517028313906
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)Nc1ccc(Cl)cc1
",1.6798,0.660521365864,3.95968237801536
"c1csc(-c2nnc(SCC3CCCCC3)n2C2CC2)c1
",5.0139,0.695371835744,2.384276871052517
"Cc1ccncc1NC(=O)NCCn1cc[nH+]c1
",0.82732,0.8515388397229999,3.425873118299608
"C[C@@H](CNC(=O)C[NH+]1CCNC(=O)C1)[NH+]1CCN(c2ccccc2)CC1
",-3.0891,0.450382723251,5.050458919075501
"CS[C@H]1CCC[C@H]1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1
",2.8495,0.890053987262,3.690280823111223
"CCc1ccsc1CNC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
",3.4629,0.8706473774690001,2.4728104335010563
"CCCNC(=O)[C@H]1CCCN1c1ncccn1
",0.9716,0.855256492385,2.5807156496201973
"CC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)cs1
",3.2794,0.6446958086410001,2.0574638359582256
"O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCN(C(=O)N2CCCC2)CC1
",4.3158,0.658420971708,2.2659156002542584
"C1C[NH2+]C[C@H](CN2CCCC2)OC1
",-0.5655,0.6499220736469999,4.086423294300967
"CC(C)C(=O)/C(C#N)=c1/s/c(=C/c2ccncc2)c(=O)n1Cc1ccccc1
",2.08128,0.672389591197,2.675126337262469
"COc1cc(F)c([C@H](C)NC(=O)[C@@H]2Cc3ccccc3S2)cc1OC
",3.7371,0.856062101929,3.0535048416126584
"COc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2ccco2)c(OC)c1
",3.08118,0.643261476878,2.780029330707311
"O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.9144,0.662715835893,2.1652383184524755
"CCOC(=O)N1CCC(=NNC(=O)c2ccccc2F)CC1
",2.1638,0.872833338703,2.2102171537128115
"CNS(=O)(=O)c1cc(C(=O)NCCn2cc[nH+]c2)cc(C)c1C
",0.25714000000000004,0.810365908537,3.31118372901779
"Cc1cc(C)c(C(=O)Nc2ccc(O[C@H]3CCOC3)cc2)c(C)c1
",4.03186,0.8897109168799999,2.520959404321143
"Cn1ccnc1C(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
",1.5638,0.723093429356,2.3296499348077897
"Cc1cnc(CCNc2nccc(C(F)(F)F)n2)s1
",2.91492,0.9314679313299998,2.660046621318422
"CN(CC(C)(C)O)S(=O)(=O)CCCC(=O)[O-]
",-1.4509999999999998,0.6323936263409999,3.362332321502178
"CC(C)c1cnc(CSCCOc2cccc(F)c2)o1
",4.2493,0.686433259125,2.4591919087517624
"Cc1ccc(C(C)C)cc1OCC(=O)N(C)Cc1ccncc1
",3.55082,0.7994384373160001,2.0442337633584486
"O=C([C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",1.7209,0.499160234831,3.0730124482541092
"Cc1nc2cc(NC(=O)CCC(=O)c3ccc(C)s3)ccc2o1
",4.10774,0.6885269183789999,2.2671478203111133
"O=C(N[C@@H]1CCCCC[C@@H]1C(=O)[O-])c1c(F)cccc1Cl
",1.9077,0.8720328875579999,3.2016937396991825
"C/C=C(\C)C(=O)OC1CCN(C(=O)OC)CC1
",1.7266,0.549635758408,2.4449040400345368
"COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1
",2.0852,0.486179198073,2.8700123650899823
"O=C(CCc1ccncc1)N1C[C@H]2CC[C@@H]1C[NH+](C1CCOCC1)C2
",0.6989,0.8899324209110001,5.117390549830944
"CC(=O)c1ccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
",3.9863,0.67342849325,2.076512974825034
"Cn1c(=O)c(-c2noc(CCC(=O)NCc3ccccc3F)n2)nn(-c2ccc(Cl)cc2)c1=O
",2.0227,0.42720477547,2.492867630884554
"Cc1nc(C(C)(C)NC(=O)c2cc(F)ccc2[N+](=O)[O-])sc1C
",3.47234,0.668701843538,2.6102025724694204
"CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(N)=O)C(=O)[O-]
",-1.676,0.547407001665,3.5755721870066433
"CCCN(C[C@@H]1CSc2ccccc21)C1CC[NH2+]CC1
",2.3137,0.899385093779,4.17408614140858
"O=C(NCCCc1ccccc1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",2.9474,0.655498436963,2.8744373079918666
"O=C(CN1CCN(C(=O)CO)CC1)Nc1cccc(Cl)c1
",0.415,0.862985867603,1.8406425774073971
"COc1ccccc1CNc1ccc(NC(=O)[C@@H]2CCCO2)cc1
",3.4248,0.8362130471320001,2.3223182924917936
"C[C@@H]([C@H](C)C(=O)[O-])[S@@](=O)C(C)(C)C
",0.3081,0.681352235227,4.611371946438114
"CN1CCO[C@H](CSc2ccc(Br)cc2N)C1
",2.454,0.6861495675679999,3.022146575836839
"O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1
",2.4152,0.377999142282,2.4300579251398537
"CN(C1CCC(C)(C)CC1)[C@@H](C[NH3+])c1cccc(Cl)c1Cl
",4.177,0.847670924948,3.595783128598491
"COc1ccc2ccccc2c1CN1CC[NH+](C[C@@H]2CCOC2)CC1
",1.5854,0.902407165517,3.742866157407851
"CCC1(CC)[C@@H](NC(=O)N(C)CC2CC[NH+](C)CC2)[C@H](C)[C@@H]1OC
",1.3922,0.7756676931059999,5.125179537544712
"C[C@H](NCc1ccccc1F)[C@@H]1CCC[NH+](C)C1
",1.2285,0.832485105069,4.274355504482217
"C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
",3.5352,0.8500722166850001,3.0354042730388398
"CC(C)n1c(SCC(=O)N2CCCCCCC2)nc2ccccc2c1=O
",3.8622,0.583837033437,2.100096017530188
"Cn1ncnc1/N=C(\[O-])N1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1
",-1.3055,0.5746556379860001,5.574683345179321
"C[NH+](CCOc1ccccc1)Cc1nc2cc([N+](=O)[O-])ccc2o1
",1.8297,0.531939666782,3.513391393304026
"CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NC[C@H](OC)c2ccccc2)C1
",2.775,0.82099753487,3.1271527626307436
"Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(C4CC4)n3C3CC3)o2)cc1
",4.70212,0.562076107929,2.9241708140212737
"CC(C)CC(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1
",4.3013,0.7177501751459999,3.01155070358317
"CC(C)c1nnc(NC(=O)CN2C[C@H](C)C[C@@H]([NH3+])C2)o1
",0.0838,0.836874914216,3.93323305717111
"COc1ccccc1CN(C(=O)C[C@H](O)c1cccc(F)c1)C1CC1
",3.449,0.819920738258,2.5868956257773217
"CCC[C@H](C)C[C@@H](C(=O)[O-])c1ccccc1F
",2.4855,0.761509935366,3.3661000248303217
"O=C(NC1CCCCC1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
",2.2933,0.860405734229,2.88265256038302
"Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3nnc(C)s3)[C@H]2c2cccs2)cc1
",3.94934,0.697410486266,3.174288857983328
"CCCc1noc(-c2cc(S(=O)(=O)NC)ccc2OC)n1
",1.6058,0.878222343835,2.2619449466921164
"O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)c(Cl)c1
",4.46419,0.61674419215,2.1597592019848437
"CCc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(C)(=O)=O
",3.6725,0.782874439048,2.1615651609950284
"CCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@H]1c1ccc(C)cc1
",4.699319999999998,0.6573240071249999,2.8789998829598105
"Cc1ccccc1C(=O)N[C@H]1CC(C)(C)Cc2occc21
",4.03152,0.8711935872550001,2.8493670303345784
"N#Cc1cc(NC(=O)N2CCc3ccc(O)cc3C2)ccc1F
",2.99318,0.841059630695,2.2530503055182134
"O=C(Cc1ccc(Cl)cc1)NNC(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",0.4226,0.608646572708,4.312010852183251
"COc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)N(C)C)C3)c(OC)c1
",1.9218,0.830106616981,3.7981883486873413
"COc1ccc(Cl)cc1NC(=O)CBr
",2.682,0.859855476126,1.7652097354897087
"O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
",5.1187,0.368897642011,2.0025461257614463
"Cc1ccccc1-c1nc(-c2cn(CC(=O)Nc3cccc(Cl)c3)c[nH+]2)no1
",3.61972,0.545308350269,3.0205579720130897
"CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2nc(C(C)C)n[nH]2)C1
",-1.0925,0.7894149062260001,4.048581122439177
"O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)Nc1ccc2c(c1)OCCO2
",3.2213,0.421175268754,2.1756499068640665
"CCN(C)S(=O)(=O)N1CCC(OCc2ccccc2)CC1
",1.8641,0.810700985076,2.1764024209536816
"CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3N=NC4=C3CCc3ccccc34)CC2)cc1
",3.7297,0.7166127556790001,3.1403595970262486
"CCOC[C@H]1CCN(C(=O)Nc2cccc(Cn3nc(C)nc3C)c2)C1
",2.83354,0.856802882143,2.8469130177634785
"Cc1c(N2CCCC[C@@H]2c2cn[nH]c2)cc(C#N)cc1[N+](=O)[O-]
",3.2296,0.681867758726,3.3715585835381634
"COC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)c1csnn1)C2
",2.83302,0.5359726133039999,2.8337510250234232
"Nc1cc2c(c(CN3CCOCC3)c1)OCOC2
",0.9675,0.803971225808,2.5001565000122348
"CCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
",4.3023,0.494856101018,2.7338870443571817
"O=C(NCC1CCCCC1)c1csc(C#CCO)c1
",2.402,0.833797484807,2.596804468000041
"CC(C)OC(=O)c1ccccc1N(C)C(=O)c1ccnc(N(C)C)c1
",2.9894,0.7745710859720001,2.3147191094798103
"O=C(CN1C(=O)C[C@@H](c2ccco2)S(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1
",4.4768,0.569728104841,3.0530391352644615
"CCS(=O)(=O)CCNC(=O)N[C@H](C)c1ncc(C)s1
",1.24642,0.837357482675,3.0878235076565463
"COc1ncccc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
",2.5764,0.835557984422,3.3019507120916387
"CC(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nncn3C)cc2)CC1
",1.8505,0.747655052981,2.2228443508944054
"CCCCNC(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4cccc(C)c4C)n3)c(=O)n12
",4.30118,0.397353387084,2.779846396568688
"O=C([C@@H]1NCc2ccccc21)N1CCC([NH+]2CCC(O)CC2)CC1
",-0.1385,0.729914167338,4.20717147930498
"CC(=O)N(C)S(=O)(=O)c1ccc(Br)c(C)c1
",1.92452,0.8435947147920001,2.3798783064927966
"CC(=O)c1ccc(Oc2ccc(C(=O)NC[C@H](O)C(C)(C)C)cc2)cc1
",3.8183,0.748776501507,2.441638519212922
"CC[NH2+][C@@H](C(C)C)[C@@H]1CCC[NH2+]C1
",-0.4323,0.619883547648,5.988226871928357
"O=S(=O)(c1cccc(Br)c1)N1CCCSCC1
",2.5767,0.8310974368880001,2.1731454279944025
"Cc1cnc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1
",4.06992,0.614821823532,2.6514310881103107
"O=C(COc1ccccc1C(F)(F)F)C1=NC=CC1
",3.0117,0.833411676563,2.759140670665301
"C[S@](=O)c1ccc(CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
",1.2699,0.904362614664,3.5844119994036934
"C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)C(=O)N2
",3.4143800000000004,0.7718798392239999,4.117368688208705
"O=c1c2ccccc2n2cnnc2n1CCCN1CCOCC1
",0.7665,0.723470427825,2.4324169222951006
"CC(C)[C@@H]([NH2+][C@H](C)C[C@@H]1CCCO1)c1nc(-c2nc[nH]n2)no1
",1.0728,0.800510378954,4.940671089637727
"CCc1cc(C(=O)N[C@@H](C)c2ccc(-c3cncnc3)cc2)sc1C
",4.56692,0.700314846181,2.731209128331104
"CC[C@H](NC(=O)C[C@@H](c1ccccc1)C(C)C)C(=O)N1CCOCC1
",2.5699,0.823557650715,2.946814292162109
"COc1ccnc(C(=O)Nc2c(F)cccc2Br)c1
",3.2441,0.927385223312,2.0209734718264047
"O=C(NCc1ccc2c(c1)OCCCO2)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.7682,0.824150390987,3.108263908680492
"C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Oc2nccnc2N2CCOCC2)cc1
",3.414,0.817712031823,2.9944253918570465
"CCc1cccc(OCCn2cnc(C(=O)OC)n2)c1
",1.7061,0.756641185536,2.2713068885088457
"CCn1ccnc(Nc2cccc(N(C)C(C)=O)c2)c1=O
",1.9895,0.937916501596,2.3874913657902592
"Cc1c(CNC(=O)[C@@H]2COc3ccccc3O2)sc2nc(-c3ccc(F)cc3)cn12
",3.96652,0.520984727803,3.0844195439758515
"Cc1nnsc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2
",2.89032,0.7616838111319999,2.430766720232892
"CN(C[C@H]1CCC[NH2+]C1)c1ncc(Cl)cn1
",0.5396,0.856910044847,4.2981080680068215
"CCCc1nc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)n[nH]1
",-0.0783,0.811407514004,3.2555328562435846
"CSc1ccc(-c2onc(N)c2Cl)cc1
",3.2991,0.804534221329,2.5110836682544657
"CC[NH2+][C@@H](c1ccc(OC)cc1)c1sccc1CC
",2.9918,0.8533366790870001,3.5979161170079785
"CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O
",2.6772,0.7532980826540001,2.911416741282105
"O=C(Nc1cccc2cccnc12)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
",4.2408,0.668013004716,2.666248415874744
"C[C@@H](NC(=O)Cn1c(C2CCCCC2)nc2ccccc21)C(N)=O
",2.074,0.884010417349,2.6139811237781547
"CSc1cccc(NC(=O)C[C@H]2Sc3cc(C(=O)[O-])ccc3N=C2O)c1
",2.8631,0.759389959771,3.476495890203883
"COc1ccc(/C(C)=N\NC(=O)[C@H]2C=C(C3CC3)N=N2)cc1
",2.6637,0.6674125369789999,3.4188135248803104
"C[C@H]([NH2+]C[C@@]1(C)CCCO1)c1ccc(C(C)(C)C)cc1
",3.1776,0.8848606285639999,4.037346064164117
"CCCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2
",4.4291,0.614050648858,2.235975947802727
"C[C@@H](CCc1ccco1)NC(=O)[C@@H]1CC[NH2+][C@H]1C
",0.6887,0.822866150529,4.310559124391719
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)[C@@H]1C[C@@H]1C
",3.08832,0.837851190995,2.8494199979719195
"COCCn1ccc2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc21
",2.5157,0.568664509092,2.3299734788779425
"O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(-c3noc(C4CC4)n3)cc2)CC1
",3.4702,0.538646646731,2.2702876745007323
"Cc1cc(NC(=O)c2ccc(/C=C3\SC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)no1
",5.4950199999999985,0.489281651638,2.4505833530904257
"COc1ccccc1N1CCN(CC(=O)Nc2cc(C)nc3ccccc23)C1=O
",3.43252,0.709254448331,2.1924278501588517
"CC(=O)c1c[nH]c(C(=O)NCC[C@H](C)c2cccc(C(F)(F)F)c2)c1
",4.1597,0.737332230652,2.8151117731593502
"CC(C)Oc1cccc([C@@H](O)CNC(=O)[C@@H]2CCO[C@@H]2C)c1
",2.0484,0.847736582499,3.3799340387480448
"CNC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CC=CCC2)c1
",2.9944,0.832916515926,2.5618782069701367
"COc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C)c1
",1.34382,0.8012185956129999,2.9370875089055986
"C[NH2+]Cc1cncc(N2CCC[C@H]3CCC[C@@H]32)n1
",0.9387,0.8771295679760001,4.122939485502158
"C=CC[NH+](CC(=O)[O-])[C@H]1CC(=O)N(c2ccccc2)C1=O
",-1.8607,0.521959303489,4.445438832537378
"COc1cc(C)c(NCc2cnn(-c3ccccc3)c2)cc1OC
",3.81002,0.726273700412,1.995735145127142
"CCc1n[n-]c(S(=O)(=O)CC(=O)Nc2cc(C)ccc2C)n1
",1.02544,0.8940385851,3.21963028026368
"NC(=O)c1cncc(Nc2ccc(CC(F)(F)F)cc2)n1
",2.4239,0.907568897108,2.3891266443048487
"Cn1cc(C2CC[NH+](Cc3cccc(-c4cccnc4)c3)CC2)cn1
",2.4446,0.795610304109,3.43162483285024
"CC1(C)CCSC[C@@]1(Nc1ccc(F)cc1)C(N)=O
",2.6248,0.892954097996,3.4725594108935804
"C[C@H]1CCC[NH+](CN2C(=O)N[C@](C)(C3CC3)C2=O)C1
",-0.0208,0.726025705197,4.864919582404656
"Cc1noc2nc(-c3ccco3)cc(C(=O)N(C)C3CCOCC3)c12
",3.04222,0.719931658555,2.6681935438689504
"COCCc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)n1N
",1.9535,0.585205548595,2.6494517381239606
"Cc1cc2cc(C#N)c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2cc1C
",4.52012,0.620417223106,2.312244822769173
"Cc1nnc(SC2=CC(=O)N(c3ccc(Cl)cc3)C2=O)s1
",3.0493200000000003,0.796192020214,2.6555708694543334
"CN1C[C@@H]2C[C@H](C1)C[NH+]1CCCC[C@@H]21
",0.0053,0.588220237054,6.171303379656664
"CCn1c([C@H](C)[NH2+][C@@H]2CCCC[C@@H]2n2cccn2)nc2ccccc21
",3.0610000000000004,0.76810388669,4.146877609838332
"CC(C)COc1ncc(CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1Cl
",3.6781,0.710623740562,2.250589104848276
"COCCn1c([O-])c(C(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)c(C)c(C#N)c1=O
",1.8325,0.345707791199,3.002455448689643
"CC(=O)c1ccc(NC(=O)Cn2cnc3c(sc4nc(C)cc(-c5ccccc5)c43)c2=O)cc1
",4.82292,0.356918917171,2.4043569845721056
"Cc1ccc(CNc2ncnc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2N)cc1
",4.38432,0.80557617634,4.039570853450366
"CC(C)COc1cncc(N2CCC[C@H](CCC(N)=O)C2)n1
",1.9933,0.837216826076,2.981060671282295
"O=C(CCCNC(=O)c1ccnc2[nH]ccc12)Nc1ccccc1
",2.7116,0.607001915939,2.043816760033973
"Cn1cccc1C(=O)N1CCN(c2ccccc2Cl)CC1
",2.6409,0.850189949295,1.9815528512014
"CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)c2ccccc21
",2.9778,0.8962854529150001,2.6372912536857456
"COCCC(=O)N1CCC[C@](CO)(Cc2ccc(F)cc2)C1
",2.0058,0.878727923769,2.748981266815793
"CC1(C)CCN(C(=O)NCCCCCC(=O)[O-])C1
",0.7382,0.7234883441050001,2.8309554573890896
"CNS(=O)(=O)c1cccc([C@H](C)N[C@H](C)c2cnc(C)s2)c1
",2.77142,0.843932110304,3.1972774021832127
"C[C@@H]1CCCN(c2nc(Cl)c(C=O)s2)C1
",2.8453,0.745087165239,3.1412306952177804
"Cc1cc(C)c2c(c1)/C(=N/NC(=O)Cn1ccc(C(F)(F)F)n1)CCC2
",3.37554,0.8328028086779999,2.7568506433098143
"C[C@@H]1SCCN(CC2=CCCOC2)[C@H]1c1ccccc1
",3.5117,0.772144752309,3.717254221091935
"COc1ccc2c(c1)C=C(C(=O)N[C@H](C)CN1CC[NH+](C)CC1)CO2
",-0.194,0.8012200536040001,3.9125649246474627
"CCC[NH2+][C@@H]1CCN(Cc2cscc2C)C[C@@H]1C
",2.24032,0.869238468882,4.560319968725926
"CC[C@@H](NC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccccc1
",3.9845,0.7558842679150001,2.320322526493088
"CCc1onc(C)c1NC(=O)N[C@H]1CCN(c2ncccc2F)C1
",2.47992,0.897210692269,3.120436779886753
"CCCN(C[C@H]1CCCCO1)C(=O)NCCn1cccc1
",2.4788,0.838566091983,2.9354046989177327
"CCS(=O)(=O)[N-]c1ccc([C@@H](C)[NH2+][C@H]2CCCn3nc(C)nc32)cc1
",2.10092,0.853383328944,5.073478687766505
"O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)C(=O)Nc1ccccc1
",0.7819,0.585526511376,2.3258602396347428
"C[C@@H](C(=O)OCCCNC(N)=O)N1CCc2ccccc2C1
",1.0348,0.615572860741,2.667659678726464
"O=C(CNC(=O)c1cnc2nccn2c1[O-])Nc1ccc2c(c1)CCC2
",0.6601,0.7308104644140001,2.7682768740790458
"CC[C@](C)(C(=O)Cc1cc(F)ccc1F)[NH+]1CCCC1
",1.9238,0.880434947651,4.187913691485622
"O=C(NCc1cccs1)N[C@H](c1nccs1)C1CC1
",3.1551,0.877131517118,2.9520879584998205
"Cc1nn(C)c(Cl)c1[C@@H](O)[C@H]1CCc2ccccc2N1
",2.84222,0.8880677115729999,3.4560531920362454
"C=CCn1cc(CN2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)OC)c(C)n1
",0.61962,0.659848640506,4.3168376367926005
"CCOc1cccc([C@@H](C)NC(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.8013,0.8034360336830001,3.229252695741112
"FC(F)(F)c1nc2c([nH]1)CCCC2
",2.3073,0.668721639679,2.788616673085748
"Cc1cc(OCCO[C@H]2CCCCO2)n2nc(C3CCOCC3)cc2n1
",2.85372,0.73186018435,3.409312780163241
"C[C@@H]1CCC[C@H]1NS(=O)(=O)CC1CCC1
",1.8945,0.807847517863,3.087657857984237
"CNc1c(C(=O)NC2CCOCC2)cccc1C(F)(F)F
",2.6559,0.8989694331720001,2.3338685541191726
"C[C@@H]1CN(CN2C(=O)C(=O)c3cc(Cl)ccc32)C[C@@H](C)O1
",1.936,0.788033706033,3.0704178776302165
"Fc1cccc(N2CCCC2)c1NCc1cnc(Cl)s1
",4.1479,0.883782879378,2.452428527486928
"CC(C)COc1ccc(NC(=O)c2ccsc2)cc1Cl
",4.6886,0.831349305142,1.9712388723145156
"NNc1cccc(CSCCCO)n1
",0.9828,0.378505495658,2.526161739538292
"Cc1c(C[NH+]2CCC(c3cc(C(=O)NCc4ccccn4)on3)CC2)cnn1C
",1.00402,0.659185992691,3.6502632731695774
"Cc1nc2n(n1)CCC[C@H]2NC(=O)N(Cc1ccoc1)C1CCCCC1
",3.55892,0.8857804260700001,3.3873864065368657
"COc1ccc(CNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1
",1.9961,0.850590981352,2.279791889513584
"C[C@@H](Cc1ccsc1)[NH2+]CC1=CN=N[C@@H]1c1cc2ccccc2o1
",4.0797,0.696418280161,4.547606545627862
"C[C@@H]1C[C@@H]1c1ccc(CN(C(=O)[C@@H]2CCCN(C(N)=O)C2)C2CC2)o1
",2.6847,0.887090780616,3.489688816142449
"CC[C@@H](C)NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1
",4.21684,0.6168714645310001,2.963640726776397
"Cc1ccc(N2C[C@@](O)(c3ccccc3)[N+]3=C2CCCC3)cc1
",3.25522,0.848123157485,2.995430214731309
"Cc1ccccc1CC(=O)Nc1ccc(CCC(=O)N(C)C)cc1
",3.19702,0.873750312452,1.7915501403849667
"Cc1noc([C@@H]2CCCN2C(=O)c2ccccc2I)n1
",2.95992,0.741629844673,2.760751659833065
"NC(=O)C1([NH+]2CCCCC2)CCN(C[C@]2(O)CCC[NH+]3CCCC[C@@H]32)CC1
",-1.6626,0.500240746002,5.837061689475557
"CCN(Cc1cnn(C)c1)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
",3.3301,0.500459934009,2.3199182182245224
"CCC(=O)[C@@H](C)Cc1cccc(C)n1
",2.54772,0.730309009472,2.7367302153159496
"Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccccc1Cl
",2.20452,0.778261689553,2.699967466586017
"O=C([C@@H]1CC12CCOCC2)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",3.1364,0.8400605812749999,3.713785706340853
"COc1ccc(CNC(=O)C2(c3cccs3)CCOCC2)cc1
",3.1213,0.903619850157,2.2948104962803786
"C[NH+](C)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)CC1
",1.4957,0.8610272761679999,3.450514065356833
"O=C([O-])c1ccnc(S[C@@H]2CCO[C@]3(CCOC3)C2)c1
",0.8753,0.836421101925,4.751505325100355
"COC(=O)c1ccc(C)c(OC(=O)c2cc(F)c(Cl)nc2Cl)c1
",3.84172,0.45898775187,2.313783693569368
"C=C1NN(C)[C@@H]2C(=O)C(=O)[C@@H]2N(C)N1
",-1.767,0.474679138187,4.819542447736411
"COC[C@H](C)NC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",2.4443,0.910779152603,2.957280259326069
"CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](C)n2cncn2)cc1Cl
",2.6132,0.866285162656,2.6894526581261613
"COC[C@](C)(CCO)[NH2+]Cc1cnc(C)cn1
",-0.36408,0.7071499503740001,4.267806968635528
"Cc1ccc(NC(=O)N2CCc3nc(-c4ccccc4)ncc3C2)cc1F
",4.18132,0.714780510447,2.165729512133879
"Cc1ccc([C@@H]2C[C@@H]2[NH2+]C[C@@H]2CNc3c(C(N)=O)cnn3C2)cc1C
",0.7600399999999999,0.763149989299,4.7264931309947755
"Cc1ccc(-n2cnnn2)cc1OCC(=O)[O-]
",-0.9005799999999999,0.711834233854,2.7503367741482485
"CS[C@H]1CC[C@H](NC(=O)C2=NN(c3ccccc3)[C@@H](C(C)=O)C2)C1
",2.6106,0.888407519665,3.5774461856477386
"Cc1nonc1CC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)CCC2
",3.71554,0.68308815451,3.460787890238373
"CC[NH2+]CCn1ccnc1C
",-0.22518,0.617451155262,3.9662797407637305
"COc1cc(-c2cccc(OCc3ccccc3)c2)ccc1O
",4.6468,0.7125891473289999,1.6364072815846278
"O=[S@@](CC[NH2+]CCn1cccn1)c1ccccc1
",0.2543,0.746665409092,3.9437196580143214
"CCc1nn(C)cc1C(=O)N(CC)Cc1c(F)cccc1F
",2.923,0.84418892138,2.5061933571867563
"CCC(=O)Nc1cccc(NC(=O)N2CCO[C@H](c3ccccc3F)C2)c1
",3.7796,0.833612637332,2.591766295494644
"Cc1ccc(CN2C(=O)N/C(=C\c3ccccc3I)C2=O)cc1
",3.69252,0.456862425078,2.22824864871348
"Nc1c(NCC[NH+]2CCCCC2)ncnc1Oc1ccc2ccccc2c1
",2.485,0.625792808193,3.355471731068791
"C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCCc2ccccn2)cc1
",3.2224,0.769286037401,2.8501696059986834
"CCCCN1C(=O)[C@H](C(=O)Nc2nc3ccc(Cl)cc3s2)[C@@H](O)c2ccccc21
",4.3847,0.564239657018,3.203526808919181
"CCCCn1c(N2CCCC2)c(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)c(C#N)c1=O
",1.3798,0.449090732448,3.072922527131809
"Cc1nc2cc(NC(=O)C(=O)N(C)CCc3nccs3)ccc2o1
",2.23232,0.73519208093,2.6597988673384343
"CN(C)C(=O)c1cccc(NC(=O)N(CCO)Cc2ccsc2)c1
",2.4763,0.842396362911,2.227391931429743
"C[C@H](CCC(C)(C)C)NC(=O)C(=O)Nc1ccc(CC#N)cc1
",3.02218,0.8105156376,2.766009345133888
"O=S1(=O)CC[C@@H]([NH+](C/C=C/c2ccco2)Cc2ccccc2F)C1
",1.7041,0.8696638740620001,4.3098762804246
"N#Cc1cc2c(nc1NC(=O)Cc1ccccc1OC(F)F)CCC2
",3.22458,0.8903356847920001,2.493343327184228
"COc1cc(C)ccc1NCc1nnc(C2CC2)o1
",2.87612,0.887278279853,2.2196745845501593
"CC(C)OC(=O)c1cnn(CC(=O)NC2CCCCC2)c1
",1.8972,0.846653170104,2.2123085487242165
"c1ccc2c(c1)C[C@@H](COc1cccc3c1NCCC3)S2
",4.1405,0.884433648167,3.1213928451976827
"CCc1noc(CCCC(=O)N2C[C@H](C)S[C@H](C)C2)n1
",2.3071,0.835712887317,3.4410424777505315
"CCO[C@H]1C[C@@H](NC(=O)NC2CC[NH+](CC(C)C)CC2)C12CCC2
",1.3366,0.692005576391,5.099448656989645
"O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc2c(c1)CCC2
",4.6692,0.7357101260529999,2.4979160279252
"NC(=O)C[C@H]1CCCC[NH+]1Cc1cnc2cnccn12
",-0.4579,0.8224400180079999,4.707564323146514
"Cc1cc(S(=O)(=O)NCC[NH2+][C@H]2CCO[C@H]2C)c(C)s1
",0.38404,0.761284862833,4.41348312710118
"CC1CCC(C#N)([C@](C)(O)[C@H]2CCC[NH2+]C2)CC1
",1.43088,0.787713193862,5.186735932526832
"O=[N+]([O-])c1ccc2nc(C(F)(F)C(F)F)[n-]c2c1
",2.4571,0.483382760613,3.881639464453453
"COc1ccccc1COc1cccc(NC(=O)C2CC2)c1C
",3.93112,0.849410372287,1.8037660451631832
"CCC(CC)[C@@H](C(=O)[O-])S(=O)(=O)c1cccc(OC)c1
",1.0236,0.760834969931,3.224514076760723
"C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
",4.1112,0.5004802114570001,3.0864324942407304
"CCSc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1
",3.99774,0.777906661697,2.1143059411622858
"Cc1cc(CSCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)on1
",3.15712,0.8939532753309999,3.3761527064609234
"O=C(CCCCCn1cnc2ccccc2c1=O)NC1=CC2=CC=N[C@@H]2C=C1
",2.9062,0.750946301292,3.4022813472893385
"c1ccc2c(c1)CCSC[C@@H]2[NH2+]C[C@@H]1C[NH+]2CCN1CC2
",-0.8369,0.7971064351289999,6.054944237897607
"CCC(=O)NC(=S)Nc1ccccc1I
",2.5142,0.644193400351,2.1003503795919105
"Cc1cc(NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)c2ncccc2c1
",4.287719999999998,0.7068826253370001,2.784907139266256
"Cc1ccnc(NC(=O)CN(C)c2ccc3nnc(C4CC4)n3n2)c1
",1.7800200000000002,0.768880608707,2.693543110499503
"CC[C@H]1CC[C@](C[NH3+])([C@H](O)c2cc(C)sc2C)C1
",2.8367400000000003,0.860403485753,4.529749668301589
"CCCC[C@@H](C(=O)OC)C(=O)c1ncccn1
",1.6387,0.429997730299,2.9843097509595875
"Cc1ccc(CC(=O)NCC(C)(C)[NH+]2CCC[C@@H](C)C2)cc1O
",1.45272,0.777120900461,4.17339337840985
"CCO[C@@H]1CCCN(C(=O)NCc2cccc(C(=O)N[C@H](C)CC)c2)C1
",2.9254,0.777484997844,2.8462334185486298
"CC(C)(C)C1CCN(C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1
",2.4619,0.73703995313,3.6089611690592216
"COc1cc(/C(C)=N\NC(=O)c2cc(C3CC3)n[nH]2)ccc1O
",2.1553,0.583358328798,2.5561671768199883
"Fc1ccc([C@@H]([NH2+][C@@H]2CCc3n[nH]cc3C2)C2CCCC2)cc1
",2.901,0.887927271663,4.3881422795087515
"CCO[C@H](CC)C(=O)N(C)C1CCN(c2cccc(F)c2)CC1
",3.068,0.79722415133,2.80460654581627
"CC(C)NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C)ccc1F
",2.8209,0.846059781549,2.826879511708368
"CC1=[NH+][C@H](c2cccc(Cl)c2)C(=[NH2+])N1C
",-1.0169,0.661367051727,4.469391161580687
"Cc1cc(NC(=O)C2=CCCCO2)n(-c2ccccc2F)n1
",2.95262,0.939122598422,2.5278266538900542
"[NH3+]Cc1ccc(OC[C@@H]2COc3ccccc32)cn1
",1.3785,0.909422315434,3.3805226188394797
"Cn1nc(C(C)(C)C)cc1/C([O-])=N/S(=O)(=O)c1cccc(C(F)(F)F)c1
",2.2322,0.597449212221,3.0041464577894534
"C[NH+](Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)C[C@H](O)C1CC1
",0.9992,0.7766874331710001,3.9646146811543073
"CCOc1ccc(Br)cc1C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",4.6579,0.676890447359,2.448223021921482
"C[C@H]1CCN(C(=O)Nc2cccc(Cl)c2-n2cccn2)C[C@H]1O
",2.7603,0.881890225719,3.1937789067276854
"O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)C(F)F)cc1
",4.273,0.417564493623,2.6953933002130133
"CCCN([C@@H](C)c1ccccc1Br)S(=O)(=O)N1CCC[C@H](C)C1
",4.1988,0.6862696998059999,3.2079823893988615
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@H]2C(=O)[O-])c1
",0.2107,0.729688800543,3.0132016090477802
"Cc1ccc(O)c(C[NH+]2CCC(OC3CCCCC3)CC2)c1
",2.59722,0.893970721338,3.547934414879065
"Cc1ccc(C)c2nc3c(cc12)C[NH+](Cc1ccco1)CCO3
",2.42214,0.790110531087,4.093025163066555
"Cc1cc(CN2CCOC[C@H]2C2CC2)c(C)n1CCN1CCOCC1
",2.04794,0.791436086885,3.120883153249848
"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1
",0.8471,0.623959232866,3.9146092174802436
"COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl
",1.9206,0.677102482492,2.8263068534258533
"COc1ccc([N+](=O)[O-])c(C(=O)N2CC(C)(C)C2(C)C)c1
",2.864,0.629235088837,2.732482221830772
"Cc1cc2occ(CC(=O)NNC(=O)C[C@H]3CCS(=O)(=O)C3)c2cc1C(C)C
",2.37932,0.742321417809,3.157273852345257
"CNC(=O)c1ccc(N2CCO[C@@H](c3ccccc3Cl)C2)nn1
",2.0675,0.935720517357,2.825900186550536
"Cc1c(C(=O)N(C)c2ccc(Cl)cn2)sc2ccccc12
",4.53472,0.664875721143,2.2851557455951426
"O=C(Nc1ccc(N2CCCC2=O)cc1)[C@H](O)c1ccccc1
",2.4855,0.910425913554,2.3348001865505363
"C[C@H](NC(=O)N(Cc1ccccc1)[C@H](C)C1CC1)c1ccc(-n2cncn2)cc1
",4.3386,0.626465542669,3.04101131128135
"CC(C)CCNC(=O)NCC(C)(C)C[C@H](C)O
",2.1288,0.644623381846,2.9416343380746
"Cc1cc[nH+]c(N[C@H]2CC[NH2+]C2)c1
",-0.44328,0.658903486692,5.861760229835067
"Clc1ccc(Oc2ccncc2)cc1
",3.5273,0.731115634546,1.577144750795327
"C[C@H](NC(=O)c1ccc(-n2cnc3cccnc32)cc1)c1ccc2c(c1)OCCO2
",3.6827,0.5499401629640001,2.7415381176435627
"Brc1cc(C[NH+]2CCC[C@@H](c3cn[nH]c3)C2)cc2c1OCCCO2
",2.296,0.843168610438,4.620140890156573
"CON(C)C(=O)C[NH+]1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1
",0.6578,0.8175119598,4.237171023318276
"Cc1cc(Cl)ccc1NC(=O)[C@H](C)[NH+](C)Cc1ncnn1C
",0.81882,0.8701161405419999,3.92459970987552
"CNC(=O)CS(=O)(=O)c1cccc(F)c1
",0.3454,0.83419395829,2.0578285034193016
"CC(C)[C@@H]([NH2+]Cc1cc(Cl)cs1)c1ccccc1
",3.8622,0.829058741162,3.8103212118434
"CC(C)c1nn(C)c2sc(C(=O)Nc3nc[nH]n3)cc12
",2.1286,0.7759424647390001,3.280951509677152
"Cc1ccc(NC(=O)/C=C/C2CC2)cc1NC(=O)c1ccncc1
",3.54702,0.8077634730519999,2.1641493198271213
"C/[NH+]=C(/NC[C@@H]1CCC[NH+](C)C1)N1CCN(C(=O)c2ccco2)CC1
",-2.3819,0.445944671889,4.667463358096175
"C=C(Cl)Cc1ccccn1
",2.3766,0.6363557730170001,2.377438597444744
"CC(C)(C(=O)N1CCc2ccc([N+](=O)[O-])cc21)c1ccccc1
",3.4617,0.630111213789,2.2346053979738336
"CCOC(=O)C1(C)CCN(C(=O)NCc2ncc(C(C)(C)C)o2)CC1
",2.8469,0.837231498584,2.76654761626714
"CNC(=O)NCC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",1.8071,0.880102221213,2.4012752359508784
"C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C1=O
",3.5533,0.484731972381,2.922451896358991
"Cc1noc(/C=C\c2ccc3c(c2)n(C)c(=O)n3C)c1[N+](=O)[O-]
",2.25202,0.546683246434,2.7466430696771305
"O=C(NCCN1CCN(C(=O)CN2C(=O)CCC2=O)CC1)c1ccsc1
",-0.2289,0.714126108953,2.336784790918962
"NC(=O)[C@H]1CCC[NH+]1CCOC(=O)Cc1ccccc1
",-0.6951,0.705338884629,4.103928220954696
"CCc1cc(C(=O)N[C@H]2C[NH+](CCS(C)(=O)=O)C[C@@H]2C2CC2)n[nH]1
",-0.9602,0.616091050851,4.745404680094469
"C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)N1CCC[C@@H]1c1cccs1
",4.6424,0.572283767724,3.0325338178609265
"Cc1ccccc1NC(=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1
",3.28512,0.7162287061210001,2.113663953162593
"C[NH2+]Cc1ccc(-c2ccc(C)c(C)c2)c(C)c1
",2.97206,0.840894963019,2.7428409644534533
"Cc1sc([C@@H]2C[NH+](C)CCN2C)nc1-c1ccccc1Br
",2.38222,0.8804215982320001,4.29699378016135
"Cc1ccc(NC(=O)[C@H](C)n2ncc(-c3ccccc3)nc2=O)cc1
",2.8134200000000003,0.790560388385,2.4997306884611152
"[NH3+]C[C@@H]1CN(C(=O)N2CCCCC2)CCO1
",-0.465,0.685190625906,3.3575478673379244
"Cn1nnnc1N[C@@H]1CCCCC1(C)C
",1.5908,0.8104497394769999,3.401126299613386
"O=C1CCN(C2CC2)c2cc(F)ccc2N1
",2.1367,0.788841495783,2.2690346291944863
"CCc1nn(C)cc1C[NH2+][C@H]1CCC[C@H](CC)C1
",2.0147,0.8563766168629999,4.432400511712351
"COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)N(C(=O)CC(C)C)c2ncnn21
",5.0536,0.550934964366,3.2395257247934706
"COc1cccc(/C=C/C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1
",3.4868,0.665512977068,2.700147514275862
"CS(=O)(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1
",2.9786,0.93305213513,2.254732856243585
"COC(=O)c1coc(S(=O)(=O)Nc2c(C)n[nH]c2C)c1
",1.20694,0.829932576961,2.8494029748786183
"Cc1cccc(CC(=O)N2CCC(n3cc(C(=O)NC4CCCC4)nn3)CC2)c1
",2.66512,0.8408139769990001,2.3583726138289176
"CCc1nc(CC(=O)Nc2nc(C[NH+]3CCCCCC3)cs2)cs1
",2.3021,0.8271242462639999,3.5842231336603483
"COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1O
",2.781,0.6609468552619999,2.800653968153547
"CNC(=O)NC(=O)CNc1ccc2nc(C)sc2c1
",1.47222,0.801545680814,2.227160989968638
"Cc1cccc(-n2ncc3c2N=C(O)C[C@]32C(=O)N(CC(N)=O)c3ccccc32)c1C
",2.59884,0.682422145104,3.963089686289922
"Cc1csc2nc(CS(=O)(=O)CCC(=O)Nc3ccc(F)cc3)cc(=O)n12
",2.14712,0.675132200056,2.4988035002995588
"CC(C)C[C@@H](NC(=O)c1cccnc1)C(=O)[O-]
",-0.024,0.799649602416,2.865874669482322
"CC[C@H](C)C[NH+]1CCN(CCC(C)C)CC1
",1.2791,0.72643563566,4.365898399414544
"CC(C)c1noc(CN[C@H]2CCC[NH+](Cc3noc(C4CC4)n3)C2)n1
",0.7905,0.7770528390449999,4.511924896557714
"CCC[NH2+][C@@H]([C@@H]1CSCCS1)[C@H]1CCCc2cccnc21
",2.6921,0.8994116434980001,4.842309067481804
"COc1cc(OC)c(F)c(N2Cc3cnc([S@@](C)=O)nc3N(C3CCCC3)C2=O)c1F
",3.3986,0.633988432085,3.728353643931417
"CCN(CC)C(=O)c1ccc(NC(=O)c2cc(C)n[nH]2)cc1
",2.45242,0.889594379992,2.200882751890413
"COC(=O)C1(NC(=O)c2cc3cc(C)ccc3o2)CCSCC1
",2.90982,0.867440439452,2.6525544475300453
"Cc1nc(N2CCN(Cc3c(C)nc4sc(C)cn34)CC2)c2cnn(C)c2n1
",2.31996,0.530194289045,2.8371302369703546
"Cc1cc(C(=O)[O-])ccc1NC(=O)N1C[C@@H](C)[C@H](C)C1
",1.47822,0.896892474976,3.3699272762853294
"CN([C@@H](C[NH3+])c1cncn1C1CC1)[C@@H]1CCC[NH+](C)C1
",-0.8901,0.7700412748559999,5.414499409757628
"COc1ccccc1NC(=O)[C@H]1CCCN(c2nc3ccc(F)cc3s2)C1
",4.2991,0.697583454832,2.5159899795029403
"O=C(CN1CCO[C@@H](CO)C1)Nc1ccc(Cl)cc1
",0.9716,0.8773971360609999,2.3541058605977234
"C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccc(Cl)s1
",3.08908,0.836238252322,2.6362700598841737
"Cc1ccsc1C[NH+](C)[C@@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1
",1.96422,0.908426939301,4.508144598095807
"COc1ccc(COc2ccc(CO)cc2)cc1[N+](=O)[O-]
",2.6747,0.6501372946840001,1.8115069841870584
"C/C=C(/C)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1
",3.1143,0.822354262895,2.1014422157475514
"N#C/C(=C\[NH+]=C(\N)[S-])c1nc2ccccc2s1
",0.10298,0.356781789271,3.757909851071325
"O=C1C[C@@H](c2ccccc2)[C@@H](c2cccc(Cl)c2)C(=O)N1
",3.2539,0.851253396594,2.818949203890164
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cncc(C(=O)NC)c1
",1.6504,0.7587368170190001,3.7794252901032723
"C[C@@H]1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1
",2.2025,0.903009504301,3.9633643074807785
"CCN1CCN(CC(=O)NCCc2ccc[nH]2)C(=O)C1=O
",-0.6359,0.71333529761,2.5900621341218706
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(C)c2)cc1
",1.6681,0.8524020872939999,2.0687034986200814
"O=C(NCc1noc(Cc2cccc(F)c2F)n1)c1ccccc1
",2.8686,0.775466098985,2.12570236920741
"Cn1cc(C(=O)NNC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccccc21
",2.7656,0.8476676834569999,3.9192971379823835
"Cn1cc([C@@H]2SCC(O)=Nc3c2cnn3C(C)(C)C)cn1
",2.7958,0.873923906366,4.125344569335613
"COCCCC(=O)NCc1ccc(C)cc1N(C)C
",2.10382,0.769951321963,2.030361073702032
"COCc1nc(CSCc2nsc(N(C)C)n2)cs1
",2.6404,0.779862582815,3.0333515076270814
"Cc1ccc([N+](=O)[O-])cc1-n1cccc1C=O
",2.50642,0.461366698892,2.3761657635099525
"CC(C)(C)OC(=O)N1CCC[C@@H](CCOCc2ccc(Cl)nn2)C1
",3.6838,0.732992910403,2.9684568852423268
"CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(F)cc3c2=O)cc1
",4.31922,0.3958712008120001,2.273203073778337
"C[C@H]([C@@H](C)S(C)(=O)=O)N(C)CCS(N)(=O)=O
",-0.9717,0.704054336648,3.7469282008181612
"CC(=O)N1CCC(C(=O)NCc2cc3n(n2)CC[NH+](C2CCCCC2)C3)CC1
",0.489,0.804649830757,3.971096940368346
"Cc1[nH+]cn(C[C@H](C)[NH2+]C[C@]2(O)CCc3ccccc32)c1C
",0.70494,0.8539131856029999,5.001354275632345
"CCC(CC)N1C(=O)CNC(=O)[C@@]1(C)c1ccccc1
",2.0488,0.917435996961,3.233659425751357
"CCOC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)C12CC3CC(CC(C3)C1)C2
",-0.2271,0.74700972119,5.001467973672341
"Cc1cscc1[C@@H]([NH3+])Cc1ccn(C2CCCCC2)n1
",3.28392,0.906831445524,3.7925175400508495
"CC(C)[C@@H](Cl)[C@H]1CCc2ccccc2C1
",4.0549,0.63838683299,3.1699757352289444
"COc1cc(CC(=O)NC[C@H](C)[NH+](C)C2CC2)ccc1C
",0.72792,0.7908902826459999,3.789743495388138
"O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)Nc1ccccc1)c1ccc2c(c1)OCO2
",4.1827,0.633743015242,2.7525206351260803
"CCOC[C@H]1CC[NH+](CC(=O)N(C)c2nc3ccccc3s2)C1
",1.2004,0.8740385390790001,4.256778992795463
"C[C@@H]([NH2+]CCCc1ccc(Cl)cc1)c1ccc(F)cn1
",3.1313,0.803992190752,3.441729797484885
"COC(=O)c1ccc(-c2ccc(/C=N/Nc3ccncc3)o2)cc1
",3.5742,0.430655776763,2.1853026940999083
"C[C@H](NC(=O)Nc1cnn(CC(F)F)c1)C(=O)OC1CCCC1
",2.144,0.785515756395,3.0640466900470384
"Cc1csc([C@@H](C)NC(=O)NC[C@H](CC(C)C)C(=O)[O-])n1
",1.22392,0.800863821155,3.6319678302637897
"CC1=C[C@H](C(=O)N/N=C/c2cc(I)cc(I)c2O)N=N1
",2.7897,0.381242281083,4.060448516660447
"COc1ccc(-c2noc(CCC(=O)N(C)Cc3ccccc3F)n2)cc1
",3.4755,0.623860801746,2.0620931946052536
"CN(Cc1cnn(C)c1)C(=O)CS[C@@H]1CCS(=O)(=O)C1
",0.2988,0.799032909747,3.2066518733038034
"O=C(Nc1cccc(OCC(F)(F)F)c1)C(=O)N1C[C@H]2CC=CC[C@@H]2C1
",2.9908,0.652501895051,3.3435076018995264
"C[C@H](c1ccc(Cl)c(Cl)c1)N1CC[S@@](=O)C(C)(C)C1
",3.8973,0.7966119940109999,3.732689232864864
"CC(C)(C)c1ccc(=O)n(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)n1
",2.8519,0.806779161065,2.213745263401566
"Cc1nn(C)c(C)c1C(=O)C(=O)O[C@H](c1ccccc1)c1ccccn1
",2.9474400000000003,0.398437702709,2.8467272916791213
"C[C@H]1C[C@@H]1NC(=O)Nc1ccc(OCC(F)(F)F)cc1
",3.1576,0.8813744549220001,2.7531836865417407
"Cc1cccc(Cc2cccc([C@@H]3CCC[NH+](CC(=O)N4CCCC4)C3)n2)c1
",2.36552,0.868071174412,3.9743619273701882
"Cc1ccc2nc3c(n2c1)[C@H](c1cccc2c(C)c(C)[nH]c12)CC(=O)NC3
",3.89266,0.524403715536,3.441040820969169
"ClCc1cc(Cl)nc(Cl)c1
",3.1272,0.49013819484,2.486218084624232
"Cc1ccccc1CNC(=O)N1CCC(CC(=O)[O-])CC1
",1.05662,0.912628323311,2.3966243244738905
"COc1ccc([C@@H]([NH3+])[C@@]2(C)CCCO2)c(OC)c1
",1.5559,0.8924739468619999,3.7818497786806775
"CC[C@@H](CSC)N(C)C(=O)N[C@H](C)CS(C)(=O)=O
",1.2025,0.775846992903,3.6570746214900427
"CCOC(=O)Nc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)cc1C#N
",3.77898,0.846172117199,3.0673475554205902
"O=C(NCC1(c2ccccc2)CCC1)c1ccc(Cn2cncn2)cc1
",3.1781,0.73490875817,2.173973619018316
"CCC/C=N/NC(=O)[C@@H]1COc2ccccc2O1
",1.7285,0.656747629829,2.8936205679171914
"CCN1CCO[C@@H](c2ncc([C@@H](C)O)s2)C1
",1.5896,0.881816020107,3.5837563664986343
"CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)[O-])cc1
",1.6214,0.7843375571410001,2.4848133163499906
"CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O
",2.3578,0.6919518104189999,2.9743517911522503
"CCN(CC)C(=O)NCc1ccc(COC(C)C)cc1
",3.1630000000000003,0.82040471709,1.9801306205662623
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)/C=C/c3ccc(F)cc3)C2)c1
",3.0758,0.591315317191,2.8613509108792585
"c1ccc(N2CC[NH+]([C@H]3CCCN(Cc4cc5ccccc5s4)C3)CC2)cc1
",3.2708,0.718591091262,3.6813683078897137
"C[C@H](c1ccco1)N(C(=O)NCc1cccc(-n2cccn2)c1)C1CC1
",3.9005,0.7090857828229999,2.9811947142291735
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2ccnc3ccccc23)C1
",1.6216,0.918786173535,3.7508657060821764
"O=C(Cc1cn2ccsc2n1)N1CCN(c2ccc(O)cc2)CC1
",1.9927,0.7948577374920001,2.3450259908032063
"CCC[NH2+][C@@H](C)c1cccn1Cc1cncn1C
",1.3043,0.830281188101,4.208604469761951
"Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cc(-c2cccs2)n[nH]1
",4.17884,0.628492847218,2.744649089042163
"CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(c2cc[nH+]cc2)CC1
",3.633,0.865997093831,3.1128317763659474
"CS(=O)(=O)N1CCC(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)CC1
",2.2533,0.7310566632009999,2.396125435453122
"O=C(Cc1c(F)cccc1F)NC1CC1
",1.7859,0.816724528916,1.852983775464331
"C[C@H](Sc1ccccc1C(=O)[O-])C(=O)Nc1ccc(N2CCCCC2)cc1
",3.1597,0.765156386712,2.7537788829072305
"Cc1ccc(C(=O)/C(Br)=C2/OC(=N)N=C2[O-])cc1
",1.50799,0.669859157128,3.6027739817218984
"Cc1cc(C(=O)N2CCC[C@@H]2C)sc1/C=C/C(=O)[O-]
",1.44412,0.7940766431209999,3.565783967106598
"COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H](c2ccccc2)CC3)nn1
",3.4665,0.7484727334639999,2.8757783093708738
"Cn1cccc(C(=O)N2CCC(CNC(=O)c3cccc4ccccc34)CC2)c1=O
",2.8207,0.723344438258,2.182191921825847
"COc1cc(CNn2cnnc2)cc(Br)c1OC
",1.8015,0.918358334595,2.6318118060824123
"Cc1cccc2ncnc(N3CCC[C@@H](C)C3)c12
",3.17452,0.756566366065,2.6321732306390846
"O=C(NCC(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1)c1ccccc1F
",2.2796,0.8570897405689999,2.8305251352977265
"Cc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(C)n1-c1ccc(N2CCC(C)CC2)nc1
",4.8269400000000005,0.518713229262,2.4303897550970195
"CC(C)(C#N)c1cc(Br)ccc1F
",3.3893800000000005,0.72540965058,2.4435021934477406
"CC[C@H](C)n1ncc(C(=O)Nc2cccc(-n3cnnn3)c2)c1C1CC1
",2.9595,0.730165439568,3.0556812090316683
"C[C@H]1CN(C[C@@H]2CCCN2Cc2cnc(-c3ccsc3)s2)C[C@@H](C)O1
",3.9452,0.7620925895999999,3.6584896224832213
"Cc1ccc(Nc2ccc([N+](=O)[O-])ccc2=O)cc1
",3.00702,0.669293428349,1.9191519914200192
"Cc1ccccc1CN(Cc1cccnc1)C1=[NH+]CCCS1
",1.96572,0.941145263005,3.2024132980151587
"Cc1ccc2nc(N3CCC[C@@H](C(=O)Nc4cccc(C#N)c4)C3)sc2c1
",4.3315,0.707744148801,2.639772819739628
"C[C@H](NC(=O)c1c(Cl)ccc(Cl)c1Cl)C(N)=O
",2.2504,0.8414540340760001,2.5549930793333413
"C[C@@]12CC/C(=N\OCC(=O)[O-])C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O
",2.8227,0.765113628248,4.667300478780838
"NC(=O)c1ccc(CNC(=O)NCC(=O)N2CCc3ccccc32)o1
",0.767,0.755870684014,2.325223717216728
"COC[C@H](O)C[NH+]1CCC(NC(=O)c2ccc3[nH]cnc3c2)CC1
",-0.6527,0.589464546797,4.049620824742154
"O=C1c2ccccc2C(=O)N1CCOc1cccc([N+](=O)[O-])c1
",2.2698,0.480719266341,1.9031281753406968
"CC(C)C[NH+]1CCC(NC(=O)c2ccnc(OC(C)(C)C)c2)CC1
",1.692,0.868454120904,3.6318160207732335
"Cc1cc(NC(=O)N[C@@H](c2ccccc2F)c2nccn2C)no1
",2.7667200000000003,0.766241503811,2.837030445045123
"C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1
",3.0944,0.7999009406659999,2.798307460582297
"CCc1noc(CCCC(=O)Nc2ccc3c(C)n[nH]c3c2)n1
",2.77812,0.724802097887,2.4788950177290783
"CC/[NH+]=C(/NCc1cc(Br)cs1)NCc1ccnn1C
",0.58,0.552475825312,3.627970046403584
"COc1ccc(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
",3.5798,0.746935504507,1.9052575531538969
"Cc1cc(Cn2c(C)cc3c2CCC[C@H]3[NH3+])cc(C)c1F
",3.22006,0.866006643646,3.607314595860811
"Cc1ccc(N2CCCC2=O)c(C(=O)Nc2cccc3cn[nH]c23)c1
",3.25042,0.759144260802,2.3052493130997185
"COC(=O)c1cccc(-c2nc3ccc(N)cc3o2)c1
",2.8636,0.56649161898,1.9923894796019628
"COc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1OC
",2.8044,0.563037787525,2.325324618650118
"O=C(c1ccc(O)cc1)N1CCN([C@H]2CCCC[C@H]2O)CC1
",1.4535,0.876677874055,2.7343571824029933
"C[NH2+]C1CCN(c2ccc(OC)c(OC)c2)CC1
",0.8658,0.8759727632359999,2.874010901105038
"C[NH2+][C@H]1CCN([C@@H](C)CCOC)[C@@H](C)[C@@H]1C
",0.7035,0.765013475196,4.927522327505897
"C[C@@H](CO)NC(=O)C1(C)CCCC1
",1.0637,0.69983141455,2.9176118319171955
"CC1CC[NH+](Cc2cc(=O)oc3ccc4ccccc4c23)CC1
",2.761,0.5801686910480001,3.37480429651
"COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccncc2)c1
",4.1952,0.549190353646,2.0149261187714806
"Cc1nc([C@H](NC(=O)[C@H]2CSC(=O)N2)c2ccc(Cl)cc2)no1
",2.06202,0.8776789697759999,3.502164705544253
"CCCCCNC(=O)c1ccc(-n2nc(C)cc2C)cc1
",3.4091400000000003,0.8101080517839999,1.8133234118272143
"COC(C)(C)C[C@H](C)NC(=O)N1CCC(n2cncn2)CC1
",1.8282,0.906524060898,3.2032677900228865
"Clc1ccc2c(c1)CC[C@H]2[NH2+]Cc1nncn1C1CC1
",2.0173,0.94057526644,3.9462623676370567
"O=C(NCc1cccnc1)c1csc(Br)c1
",2.8356,0.939657956986,2.0767310840439834
"Cc1ccc(-c2nc(CNC(=O)COc3c(C)cccc3C)co2)cc1
",3.96206,0.705555444937,2.1254213813555527
"CN(C)[C@H](C[NH2+][C@@H]1CCC[C@H]([NH3+])C1)c1ccccc1
",0.4058,0.811022856632,4.723055085363233
"Cc1ccc(OCC(=O)NNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1
",0.07752,0.7622019138789999,3.1223912806741883
"C[C@H](NC(=O)c1cn(C2C[NH2+]C2)nn1)C1CCCCC1
",0.0948,0.84166662897,3.7696140080112
"CC[C@H](NC(=O)NC[C@@](C)(O)c1ccccc1)c1cccc([N+](=O)[O-])c1
",3.2528,0.5139224858420001,2.9878473806139616
"CC(C)N[C@@]1(C#N)CCC[C@@H]1CC[NH+]1CCCC1
",1.11568,0.7773535739190001,5.396253000400134
"O=C(Nc1ccc2c(c1)OCCCO2)N1CCN(c2cccc[nH+]2)CC1
",2.0161,0.899311339642,3.0281873316215044
"Cc1ccc(-c2nc(C)c([C@H](C)NC(=O)[C@H](O)c3ccccc3)s2)cc1
",4.33774,0.6765633153049999,2.8869676651239717
"CC[C@](C)([C@@H](NC)c1ccc(OC)cc1)[NH+](C)C
",1.2689,0.8052946135250001,3.907180432526832
"O=S(=O)(Oc1ccc(F)cc1Br)c1cccc(-n2cnnn2)c1
",2.3316,0.627105764935,2.393041311435372
"O=C(Nc1nc2c(s1)CN(CC(=O)N1CCN(c3ccc(Cl)cc3)CC1)CC2)c1ccccn1
",3.1507,0.576064024745,2.442238435080359
"O=C(NCc1ccccc1Cl)C1CN(C(=O)c2cccs2)C1
",2.7899,0.928636094422,2.0054481710825383
"C=CCn1c(Sc2nc(CC)ns2)nnc1-c1ccccc1C
",4.00462,0.610720544913,2.7051097030437643
"CN1CCN(C(=O)COC[C@@H]2CCCO2)[C@@H](c2ccccc2)C1
",1.6973,0.835175617641,2.968732233584527
"CC(=O)Nc1ccc(S[C@@H]2CCN(c3sccc3C#N)C2=O)cc1
",3.4757800000000003,0.889253230567,3.22100465318992
"CSC[C@H](C)C(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1
",2.68832,0.7713831904520001,2.7912084439589044
"CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
",1.5722,0.7833694048180001,2.182322640148593
"Cc1ccc(CC[NH2+][C@H]2CCN(CC(F)(F)F)C2)cc1
",1.7375200000000002,0.8808808497949999,3.680808152025082
"CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(F)cccc2F)c1
",1.6684,0.744101632096,2.0221326313921555
"C[NH+](C)C[C@H](O)CNC(=O)[C@@H]1CCCN1S(C)(=O)=O
",-2.968,0.508531975497,4.120510988520973
"COc1cccc2cc(-c3csc(COc4ccccc4)n3)c(=O)oc12
",4.5041,0.465993550981,2.1914890036337
"Cc1ccccc1[C@H](CC(=O)NCc1cccnc1)n1cccc1
",3.48742,0.739085672376,2.731966644140148
"Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(=O)Nc4ccccc43)cc2)n1
",3.53724,0.744601671408,2.213608506201126
"C[C@@H]1CN(C(=O)c2cc(F)ccc2F)CC[NH2+]1
",0.3725,0.774372834815,3.6698092599612235
"Cc1nc2n(n1)[C@@H](c1ccccc1)C1=C(C[C@H](C)CC1=O)N2
",2.85452,0.8718498125480001,3.56582091866673
"Cc1cc(C(=O)N[C@H](C)c2nc[nH]n2)c(C)n1-c1cccc(Br)c1
",3.4657400000000003,0.7033380397869999,3.2319181940827413
"CCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1[N+](=O)[O-]
",4.6331,0.331888808246,2.2866706616443544
"CO[C@@H](C)C(=O)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1
",2.6283,0.816660111902,2.6115998108879843
"COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1
",4.032019999999998,0.382140365302,2.999409630932112
"Cc1nc(-c2cccc(C(=O)N[C@H]3CCCN(c4ccccc4)C3)c2)n[nH]1
",3.17892,0.737676145163,2.5905295196122964
"CCC(=O)Nc1ccc(C)c(NC(=O)N[C@H]2CCCC[C@@H]2C)c1
",4.04372,0.755507825413,2.655425933354905
"CC(C)(CNC(=O)/C=C/c1ccsc1)c1ccncc1
",3.2503,0.843465770169,2.5518615443792925
"O=C(COC(=O)c1ccc2c3c1[C@H]1C=CC[C@H]1CN3C[C@@H]1CC=C[C@@H]21)c1ccc([N+](=O)[O-])cc1
",4.7875,0.202037855174,4.0989301408129215
"CC[NH+](CC)[C@@H]1C[C@H](C(C)(C)CC)CC[C@H]1C#N
",2.65578,0.796292232345,4.956596567830632
"COc1ccc(C(=O)CSc2ncnc3ccccc23)cc1OC
",3.622,0.377951230956,1.9606983558294824
"C[C@H](NC(=O)NC[C@H](C)C[C@@H](C)O)c1ccc(Cl)s1
",3.1687,0.745017341153,3.4183265785759036
"CC[C@@H]1CCCCN1c1ncnc(NN)c1[N+](=O)[O-]
",1.4393,0.4864897788930001,3.05239671691122
"CCc1c(N)nnn1CCS(=O)(=O)c1ccc(Cl)cc1
",1.55,0.912144160139,2.5517728583285013
"COc1ccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
",4.3071,0.589754186865,2.6831450631993707
"Fc1cccc(Nc2nc(Br)cs2)c1
",3.7883,0.872958237018,2.2318721241536768
"CCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1
",3.7709,0.8628079003299999,2.4973687350191938
"CCn1cc(C[NH+](CC2CC2)[C@H](C)c2ccccc2)cn1
",2.4591,0.828356395102,4.031286126967087
"CN(C)C(=O)C1CCN(C(=O)Nc2cc(C(C)(C)C)on2)CC1
",2.3042,0.907417822129,2.462035802750508
"N#Cc1ccc(OC2CCC(NC(=O)NCCCO)CC2)nc1
",1.3248799999999998,0.693457361061,2.4547502624843247
"O=C(NCCC(=O)N1CCC(O)CC1)c1ccc(Br)cc1
",1.5523,0.869162634493,1.8953325382939687
"Cn1cc(SCC[C@H]2CCC[C@]2([NH2+]C2CC2)C(=O)[O-])cn1
",-0.0831,0.7366058042620001,4.898677222143098
"CCCN1C(=O)CCc2cc(NC(=O)N3CCC[C@@H](COC)C3)ccc21
",3.2661,0.863119521434,2.765293683044142
"CCN1CCN(C(=O)[C@H]2Cc3cc(S(=O)(=O)N(CC)CC)ccc3N2C(C)=O)CC1
",1.1588,0.6769301266750001,2.9202091862091435
"CC(C)NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21
",1.2368,0.513808012963,3.5977572624314496
"COc1cc(C)c(N)cc1S(=O)(=O)N[C@@H]1CC[C@H](C)[C@@H]1C
",2.29872,0.837297327186,3.2826558062269298
"CC(=O)CN1C(=O)N[C@](C)(CC(C)C)C1=O
",0.932,0.735859459895,2.966993384916845
"C[NH2+][C@H]([C@H]1CCc2cccnc21)C(C)(C)OC
",1.0982,0.8596468333730001,4.348688810143068
"O=C1CCCC[C@H]1[C@H]1CCC[NH+]1C[C@H]1Cc2ccccc21
",2.1329,0.905358123592,4.622841293929684
"O=C(NCCc1ccccn1)c1ccnc(Cl)c1
",2.1025,0.861329492181,1.934519863861736
"CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cnc(-c2cccc(C)c2)nc1
",0.38282,0.869261238767,3.618702957583759
"Cc1ccc(C[C@@H](C)N(C)C(=O)CC2CCC2)cc1
",3.57462,0.7719149410430001,2.4828363339705035
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)c1ccccc1CC[NH3+]
",-0.3898,0.7641228454410001,4.774087652390816
"Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(N2CC[NH+](C)CC2)o1
",2.58002,0.6245386037039999,3.28270413352873
"COc1ccc(OC)c(NC(=O)CSc2nnc(NC(C)=O)s2)c1
",2.2445,0.5719361044269999,2.0454782689727966
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(Cl)c(C#N)c1
",1.12198,0.851394173138,4.037452547911446
"CC(=O)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1
",4.0706,0.665858346604,2.8290148890862947
"CC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)CC1
",0.8649,0.827661188212,2.492102878524573
"O=C(CC[NH+]1CCCCC1)c1ccc2c(c1)OCCO2
",1.0994,0.848238375013,3.475353605039416
"COc1ccc2c(c1)=C(CCNC(=O)[C@@H]1NC(c3cccnc3)=NO1)C[NH+]=2
",-2.2313,0.570163323915,4.317451622825539
"COC[C@@H](C)NC(=O)c1c[nH]c2nccc(Cl)c12
",1.981,0.8948597366709999,2.9422228046035808
"CCc1[nH]c(C(=O)N(C)Cc2cccc(C#N)c2)c(C)c1C(=O)OC
",2.8160000000000003,0.843179230715,2.4344252180770933
"CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1
",4.3536,0.501298065245,3.226857308503876
"O[C@]1(C[NH2+]Cc2cccnc2-n2cncn2)C[NH2+]CCOC1
",-2.9496,0.571170102957,4.854984771301382
"[NH3+]C[C@H]1CCN(Cc2sc(N3CCCC3)nc2Cl)C1
",1.4605,0.924919836047,3.5710613850732464
"CCCN(CC1CC1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
",3.0057,0.797352553566,2.1100655984541468
"Cc1cc(NC(=O)C[C@@H]2CSc3ncc(C)c(=O)n32)c2ccccc2n1
",3.08394,0.712206846149,3.0302061570566163
"CNC(=O)[C@@H]1CN(C(=O)Nc2cc(C)ccc2C)CC12CCCC2
",3.07354,0.865274962523,3.4540396346921116
"CC[NH+](CC)C[C@H]1CCN(C(=O)Cn2nc([O-])c3ccccc3c2=O)C1
",-0.7567,0.7694708761939999,4.03102107460852
"C[C@@H](Cn1cccn1)[NH2+][C@@H]1CCCC1(C)C
",1.4137,0.829615968858,4.4941440588063255
"COCC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cccc(C#N)c2)[C@@H]1O
",-1.48742,0.600750566211,4.338344968066988
"O=C(NO)/C(CC(=O)c1ccc(O)cc1)=N/O
",0.3006,0.202204767888,2.658438822643232
"CC(C)c1ccccc1NC(=O)N[C@@H](C)c1nc2ccccc2[nH]1
",4.569,0.629310816114,2.5051523907464808
"N#C[C@H](C(=O)c1nc2ncc(Br)cn2n1)c1ccccn1
",1.77188,0.677522519146,3.4563482298130666
"Cc1ncccc1NC(=O)CCc1cccs1
",3.0228200000000003,0.8908472342779999,2.009280082625485
"C(=C\c1ccccc1)\C=C\c1ccnc(N2CCOCC2)n1
",3.0398,0.803061165984,2.417104476067877
"Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
",2.4403,0.7391607593709999,2.0814826301166924
"CCc1ccc(C(=O)CSc2nccn2C)cc1
",2.9575,0.606357434101,1.9366317155846744
"Cc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4NC(=S)N3C2=O)o1
",2.35242,0.776223746224,3.2066739878023345
"C[C@@H](NC(=O)COC(=O)c1c(F)cccc1Cl)c1ccco1
",3.1063,0.846701747764,2.5228882187744635
"CC1CCC(C[NH+]2CCS[C@@H]3COCC[C@@H]32)CC1
",1.6019,0.826131631284,5.0342633675403565
"CN(C)/C=C(\C#N)c1nc(-c2ccccc2)cs1
",3.23618,0.777941305327,2.440620855856169
"CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1
",5.14522,0.684941637584,2.3056386863429594
"O=C(NCc1coc(-c2ccccc2)n1)c1nc(-c2cccs2)n(-c2ccccc2)n1
",4.5808,0.409738672081,2.3998042052746382
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)C13CC4CC(CC(C4)C1)C3)C2=O
",3.2726,0.774388990248,4.955819833836416
"CCOC(=O)[C@@H]1CCCN(C(=O)COc2cccc3c2OC(C)(C)C3)C1
",2.5806,0.7526017251870001,2.799183772184916
"C#CCOc1ccc([C@H](C)[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1
",2.0296,0.779500289108,3.860196773326512
"CCOc1cccc(/C=C2/NC(=O)N(CC)C2=O)c1O
",1.7035,0.652938253863,2.3910366345522767
"CC[C@H](CCO)CNS(=O)(=O)[C@H](C)C#N
",0.22648,0.675507665276,3.5938039685341003
"C[NH+](C)[C@@H](CNC(=O)C(=O)NC1CC1)c1ccsc1
",-0.6715,0.654462825952,3.898696097284114
"COC(=O)N(C)Cc1ccc(NC(=O)C2(O)Cc3ccccc3C2)cc1
",2.3532,0.884240279905,2.4377348635416367
"COC(=O)C[C@@H](NC(=O)C(=O)Nc1ccccc1)c1ccccc1Cl
",2.6991,0.631086860142,2.4143883730300684
"CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccc(Cl)nn2)C1
",2.8847,0.8226532876710001,3.662479092695565
"Cc1ccc(N)c(Nc2ccccc2C)c1
",3.62924,0.726573965536,1.6723053984252552
"CC[NH+](Cc1ccccc1C#N)C(C)C
",1.37148,0.7947438680310001,3.901806921430592
"C[NH+]1CCC[C@]2(CC1)CNC(=[NH2+])N2c1ccccc1F
",-1.2122,0.63641117753,5.536859631955027
"O=S(=O)(Oc1ccc(F)c(F)c1)c1cccs1
",2.794,0.804584772524,2.182004388714533
"CCn1cnnc1CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1
",1.77502,0.892893089215,2.655147529197988
"CCOC(=O)C1CCN(/C=C(\C#N)S(=O)(=O)C(C)(C)C)CC1
",1.83978,0.581721924182,2.9255207046668623
"Cc1csc([C@H]2CCCN(Cc3cc(O)ccc3[N+](=O)[O-])C2)n1
",3.44492,0.67020268142,2.9091758616446715
"O=C(NCC1CCN(c2nsc3ccccc23)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
",4.1662,0.51732802221,2.503575087951312
"COc1ccc(C)cc1NC(=O)COC(=O)c1cccnc1Cl
",2.8475200000000003,0.666854284439,1.8759034748969103
"O=C(NCC[NH+]1CCC(c2ccsc2)CC1)c1ccc(F)cc1Cl
",2.7329,0.832469391902,3.4873572187057373
"O=C(NCCC1=c2ccccc2=[NH+]C1)c1cccnc1Nc1cccc(C(F)(F)F)c1
",1.5286,0.566586386947,3.157581663844403
"CCc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
",3.41298,0.33084921103,2.2607870603579983
"CC1(C)CCC[C@H]1NC(=O)NCCC(=O)NC1CCCC1
",2.3132,0.7292791135719999,2.849568855627929
"C[C@]12CO[C@]3(C(=O)Nc4cccc(Cl)c4)C[C@H]1CC[C@]23C
",3.8738,0.871360578954,4.791177243912879
"O=C(Nc1c(F)c(F)cc(F)c1F)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1
",1.4705,0.591339345229,2.9991939322653387
"C/C(NC(=O)c1cccs1)=C1\C(=O)C[C@H]2[C@@H]1C2(C)C
",2.9969,0.834683289885,3.521962100947009
"CCN(Cc1ccco1)Cc1nnc(C)o1
",1.99312,0.776432867726,2.415898642572412
"CC(C)c1ccc([C@@H](NC(=O)NCc2ncn(C)n2)c2cccs2)cc1
",3.5888,0.680089270596,3.0246433711938305
"Nc1n[nH]c2cc(F)ccc12
",1.2842,0.60238013921,2.212382966570184
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(Sc2ncn[nH]2)cc1
",0.8662,0.793999059277,4.060163340081839
"CCOc1ccc2cc(C(=O)N3CCC[C@@H](OC)C3)[nH]c2c1
",2.8176,0.93833947018,2.6619890654687524
"CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C(=O)c2ccccc2C(=O)/C1=N\C1CCCCC1
",4.9144,0.6747176633859999,3.2638093208521197
"C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC(OC[C@H]2CCCO2)CC1
",2.51218,0.7802292688760001,3.1148386113831927
"CC[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12
",3.9662,0.801489828001,3.0426618837909083
"C[C@@H](c1cccs1)N(C)Cn1nc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)oc1=S
",4.75919,0.435996288538,3.1347387675287486
"COc1ccc(NC(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
",2.5985,0.826272000343,2.6391926668640733
"O=[N+]([O-])c1cnc(SC2CCCC2)nc1NC1CC1
",2.9938,0.501873672862,2.6837233024988763
"CCCCn1c(S[C@H](C)C#N)nc2ccccc2c1=O
",3.20078,0.616300310549,2.6159152948822246
"Cc1ncc([C@@H](C)NCCc2c[nH]c3ccccc23)s1
",3.82612,0.7245932491629999,2.7961125002630496
"C[NH2+][C@]1(c2nc(C)cs2)CSCCC1(C)C
",2.00312,0.882473439823,4.645043154659299
"Cn1cnn(CN2CCc3cc(Br)sc3C2)c1=S
",2.79089,0.778415724528,3.1219846567611462
"Cc1nn(C)c2c1nc([C@H](C)Cl)n2C(C)(C)C(N)=O
",1.5984200000000002,0.876786017646,3.6869002091063567
"COCCCN(C)c1ncnc2sc(C)cc12
",2.47242,0.764611746751,2.558835812609788
"Cc1nc(CS(=O)(=O)[C@@H](C)C(=O)Nc2ccccc2C(C)C)no1
",2.44342,0.8571208433849999,2.8869008453235767
"CC(=O)N1CCc2cc(NC(=O)c3cn(C)nc3-c3ccccc3)ccc21
",3.2484,0.7670505533670001,2.159107979820039
"NC(=O)c1cnc2n1CCN(C(=O)Cc1n[nH]c3ccccc13)C2
",0.4432,0.7435302634450001,2.777545178571959
"COc1ccc(CNC(=O)CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1
",3.8003,0.555181484402,2.396483229020948
"O=C1c2cccc3c(N4CCCC4)ccc(c23)C(=O)N1CCc1ccccc1
",4.2787,0.617524124829,2.0644531356570344
"CNC(=O)CC1CC[NH+]([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",0.4268,0.807193484884,4.159154931805281
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)NC[C@@H](C)[NH+](C)C3CC3)cc2)n1
",-0.09958,0.558759697977,4.109224303690885
"COC[C@H](C)NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",1.3678,0.8335785076379999,2.7959579045087497
"Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)o1
",3.60422,0.532419613063,1.8915790279251985
"O=C(CSc1ccccc1)Nc1ccccc1O
",3.123,0.6462839302960001,1.6188754851635119
"C[C@@](O)(C#C[C@@](C)(O)c1ccccc1)c1ccccc1
",2.8052,0.815344086048,3.039454262954753
"CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCC2(CC1)NCCc1[nH+]c[nH]c12
",0.9369,0.657170781753,4.504040843579722
"COC(=O)c1c(C)nsc1NC(=O)N1C[C@@H](C)O[C@H](c2ccccc2)C1
",3.23202,0.820191920444,3.2401071804032164
"COc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1
",2.9549,0.6592190982899999,2.0538016861137467
"CC(C)(O)CCOc1ccc(N)cc1Cl
",2.462,0.77981801775,2.140171580342379
"C[C@@H](Oc1ccccc1)c1nc(-c2ccc(Br)cc2)no1
",4.6391,0.660595341961,2.393577460582298
"[NH3+]C[C@H]1CC[C@@H](C(=O)Nc2ccc(-n3cccn3)cc2)O1
",0.6003,0.8796404947759999,3.5157552694639342
"CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3nc4c(C)cccc4s3)cc2)cc1
",4.538119999999998,0.362172876187,2.149147745149982
"Cc1nonc1OCCNC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1
",1.44432,0.787792255547,2.88604084555754
"CC(=O)N[C@H](CSCC(=O)Nc1ccc2c(c1)N1CC[NH+]=C1S2)C(=O)[O-]
",-2.0248,0.519051086345,4.202546469761312
"CSc1ccccc1C(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1
",4.4369,0.607027409806,2.2306797566860617
"COc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)c(C)c1
",0.43042,0.882410072612,3.5048193577257014
"Cc1ccnc(SCCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
",0.21912,0.287162841515,3.57739296606427
"O[C@H](Cc1nccs1)c1ccc(C(F)(F)F)cc1
",3.438,0.90951970957,2.7087932661420435
"O=C(NCc1cccc(Cn2cncn2)c1)c1cc2c([nH]c1=O)CCCC2
",1.8235,0.728122767958,2.4578593600853442
"C[C@@H](CNC(=O)c1cccc(SCC#N)c1)c1cccs1
",3.89728,0.7954271997460001,2.884815922120758
"COc1cccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCC2)c1
",4.1278,0.6678991853840001,2.9306473968208064
"Cn1nc2c(cc1=O)CN(Cc1ccccc1N1CCOCC1)CC2
",1.1752,0.850127151144,2.4600295291165786
"CCc1nc([C@@H](C)NC(=O)c2ccc(-n3cccc3)nc2)cs1
",3.3822,0.766499764934,2.937372214522563
"O=C(CCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)Nc1ccc(C(=O)[O-])c(O)c1
",2.1349,0.494687955976,2.9748905162546735
"COc1ccccc1-n1cc(C(=O)N2CCNC[C@@H]2C(=O)NC2CC2)cn1
",0.5735,0.8200704519040001,2.8723810807094274
"[NH3+]CCn1cc(C(=O)N[C@@H]2CCCCC[C@H]2C(=O)[O-])nn1
",-2.0514,0.6416455971930001,4.093415422925365
"CC[C@@H]1C(=O)NCCN1C(=O)Cc1csc(Cc2ccc(F)cc2)n1
",2.1525,0.8907228325309999,2.8688574490244942
"O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1
",3.0322,0.442570771805,3.2474019559161738
"CCCc1cc(NC(=O)NCCc2nc(CC)c(C)s2)n(C)n1
",3.06412,0.80703329779,2.686853234512295
"Cc1nc2ccc(N[C@@H](C)C(=O)NCCc3ccc(F)cc3)cc2s1
",3.90312,0.68017044234,2.518060265925904
"COc1cccc(C[NH+]2CCC(c3ncc4c(n3)CCN(C(C)=O)C4)CC2)c1
",1.3523,0.878169426163,3.4930810489361668
"CCCn1ncc(N)c1C(C)C
",1.9987,0.7517128136210001,2.6053055037155293
"CC[C@@H](Cc1ccccc1)NC(=O)C1CC=CC1
",3.0901,0.7812954403650001,2.5688244140710363
"CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCc3ccccc3C2)cc1Cl
",2.9904,0.768111688566,2.6087857635110154
"COc1cccc(-c2nc(C[NH+](C)Cc3ccc(C)o3)cs2)c1
",2.93502,0.748928884762,3.5867001865505355
"CNC(=O)[C@H]1CCC[NH+]1Cc1cc2cc(C)ccc2nc1-c1ccc(F)cc1
",2.64262,0.730725439123,3.963919858889888
"COc1ccc([C@@H]2[C@@H](NC(=O)Cc3nonc3C)[C@H]3CCCC[C@H]32)cc1
",3.01772,0.8823989944949999,3.654686418544303
"C[C@H](O)[C@H]1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1
",2.8936,0.884649127062,3.0873479734807905
"CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H]1COc2ccccc21
",1.3305,0.861928755819,3.958586983245036
"CC(C)Oc1ccc(S(=O)(=O)N[C@@H](C)C2CCC2)cc1
",2.9407,0.870050154815,2.4515111740031035
"Cc1cccc(N/C([O-])=C(\C#N)C(=O)Cn2nc3n(c2=O)CCCCC3)c1
",0.8563,0.48396812,3.112794382890653
"COc1ccc(NC(=O)N2CCC[C@@H]2Cc2ccccc2)c(C)c1
",4.24262,0.876796170147,2.304285038788976
"Cc1nn(CC(C)C)c(Cl)c1C[NH+]1CCCCC1
",2.06972,0.8930659103659999,3.9519397336842217
"CCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)cc1
",3.2814,0.650349944694,2.7349512437388044
"O=C(NC[C@@H]1CCCCO1)c1cc(COc2cccc(C(F)(F)F)c2)on1
",3.5713,0.804229043759,2.7804282335565813
"Cc1ccc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)c(Br)c1
",4.19912,0.725081366426,2.8501950073547317
"C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cc3ccccc3)c1)CS2
",4.2713,0.710524151646,3.243731697644149
"C[C@@]1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1CCCc1ccccc1
",4.3325,0.589620127448,2.9333869047790166
"CCCN(c1[nH+]ncc2ccccc12)C1CCC([NH3+])CC1
",1.8184,0.938179504712,3.951738954606192
"CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O
",3.173,0.853159103736,2.4287812499368933
"CC[NH2+][C@H]1[C@@H](N(C)CCS(C)(=O)=O)CCC1(C)C
",0.1033,0.769322800207,4.598735853967094
"Cc1ccccc1C(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4F)c3n2)CC1
",3.44252,0.505017943485,2.5676463895276735
"Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
",1.5762200000000002,0.724053564658,2.313363143494209
"COc1nc(C)cc(=O)n1Cc1cccnc1
",1.0036200000000002,0.801621231855,2.339475235686709
"Cc1ccc(CNC(=O)c2n[nH]c3c2CCC3)c(N(C)C)c1
",2.20282,0.912073934283,2.4582397343579725
"Cc1onc(-c2ccccc2)c1C(=O)NC(=N)c1ccc(Cl)cc1
",4.05879,0.5371594834319999,2.3338807677909235
"C[C@H]1CCCN(C(=O)Nc2ccc(N3CCO[C@H](C)C3)cc2)[C@H]1CO
",2.5364,0.880343362966,3.3229085156101608
"COC(=O)c1cc(Cl)cc2[nH]ncc12
",2.0029,0.7366112066789999,2.2044853194199483
"CC(C)[C@@H]1CCC[NH+](CCCNC(=O)C(F)(F)F)CC1
",1.396,0.746394706204,4.558422148080201
"Cc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
",2.81002,0.488884119082,2.000302729743911
"CC(C)[C@H](C1CCCC1)[C@H](C)O
",2.8296,0.685508384024,3.3751681064042933
"CCOC(=O)C1CCC(N2CCC[NH+](CC(=O)N3CCCC3)CC2)CC1
",0.3213,0.728719214166,3.771073483459943
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)/C=C/c1ccc(OCC#N)cc1
",3.63928,0.759597733478,3.108092516195141
"Cc1cc(F)ccc1C(=O)OCc1nncn1C1CC1
",2.41752,0.8040545239390001,2.380894641545284
"COc1cc(F)cc(CNC(=O)c2sccc2Br)c1
",3.5883,0.8977999033640001,2.0991441539744446
"CS[C@@H](C)C(=O)NNC(=O)[C@H]1CCCO1
",0.0643,0.6940352401719999,3.2224754940067517
"NC(=O)[C@@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)c2ccccc21
",2.7873,0.756911573227,2.8426074468157303
"CN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3F)c2)CC1
",2.504,0.8107211730149999,2.8703951016021083
"COc1ccc2c(C)c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)oc2c1
",4.01532,0.520344629725,2.287327071289882
"COc1ccc(OC)c2c1CN(c1ncc(C(F)(F)F)cc1Cl)C[C@H]2O
",3.8246,0.8389853364190001,3.0357418778261405
"O=C(CCc1ccncc1)N1C[C@H](CO)[C@H](CN2CCOCC2)C1
",0.4133,0.834496367968,3.120637837997464
"O=C(NNc1cccnc1Cl)c1sccc1OC(F)F
",3.1548,0.647100051519,2.6299325536331946
"Cc1c(O)nc(SCC(N)=O)n(-c2ccc(F)cc2)c1=O
",0.96302,0.6567597325010001,2.4028905839949233
"O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",2.9651,0.364094030115,2.4404921600472798
"O=C1CCc2cc(NC(=O)N[C@@H](c3ccccc3)c3ccc(F)cc3)ccc2N1
",4.6215,0.582317899036,2.5580394210120136
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2nccn2C)CC1
",2.94322,0.3912975801120001,2.872588091322502
"CC[NH+]1CCC(N(C)CCc2ccc([N+](=O)[O-])cc2)CC1
",1.1363,0.63975125219,3.4180316256472927
"C[C@H](OCCC[C@@H]1CCC[NH2+]C1)c1ccc[nH]1
",1.8459,0.733262156803,4.709642780683167
"CC[C@H](NC(=O)N(C)C1CCOCC1)c1ccc(F)cc1F
",3.2363,0.912499849564,2.8875913713595835
"COc1ccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c(OC)c1
",1.9916,0.441814911316,3.1143100994537374
"COc1cc(Cl)cc(Oc2ccncn2)c1
",2.9309,0.814692886235,2.1312247295289346
"O=C1CCOC[C@]2(CN(Cc3ccccc3-n3cccn3)C[C@H]2c2cccnc2)N1
",2.142,0.725310423405,4.220167466717964
"CC/[NH+]=C(/NCC1(C)CCCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1
",-0.064,0.566723225293,3.8051696917113866
"CCc1nnc(CN(CC)C(=O)c2[nH]c(C)cc2C)o1
",2.23924,0.910569494509,2.7583599911956327
"COc1cc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)cc2c1OCCO2
",1.5762,0.846416155257,3.4770449491797937
"CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3COCCO3)C(=O)c3ccco3)cc2c1
",2.5776,0.639578454069,3.0401898357530404
"N#Cc1c(-c2cnc(NC[C@@H]3CCCO3)nc2)cc(-c2ccccc2)nc1N
",3.25038,0.6957480232809999,2.9197850996345562
"O=C(CNC(=O)c1ccnc(OC2CCCCC2)c1)Nc1ccccc1
",3.1616,0.8241462910940001,2.0258944692207455
"CCOCc1cccc(NC(=O)c2cccc(C(=O)OC)c2)c1
",3.262,0.817740483844,1.7308458084767937
"CC(C)(C)c1ncc(CN[C@@H]2CCCN(c3ccccc3F)C2=O)s1
",3.8649,0.870430450724,2.9764235378652324
"O=C(NCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1
",4.7681,0.57239828625,2.8269906971027563
"O[C@]1([C@@H]2CCc3ccc[nH+]c32)CCC[C@H](C2CC2)C1
",2.8618,0.862854944882,4.705037462985612
"O=C(Cn1ccc2ccc(Cl)cc21)NCCCCn1cnnc1
",2.4828,0.6757884395129999,2.5152557316420316
"O=C1C[C@H](C(=O)Nc2ccc(F)cc2F)[C@@H]2C(=O)N=C(SCc3ccccc3F)N=C2N1
",3.0228,0.7247733353300001,3.756283479700085
"Cc1ccc([C@@H](NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c2ccccc2)cc1
",3.62236,0.510396479455,2.583674520907465
"CSc1ccccc1C(=O)NNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
",3.1824,0.377638462943,2.1799638591771604
"CN(Cc1cnn(C)c1)C(=O)c1c[nH]c2nccc(Cl)c12
",2.222,0.80866595609,2.675725237120565
"Cc1ncccc1NC(=O)[C@@H]1CC(c2c(F)cccc2F)=NO1
",2.79992,0.940620000985,2.9208960983310632
"CNC(=O)[C@H](C)CN(C)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
",0.9181,0.810770763242,3.0276733079289513
"CC(C)CNC(=O)N1CCC[C@@H](C(=O)NC[C@H](C(C)C)N2CCOCC2)C1
",1.537,0.706982906092,3.134823699142169
"CC(C)(C)Oc1ccc(Cl)cc1Br
",4.2798,0.7046424754359999,1.983948347293893
"CC(C)/C(=C\c1ccc([C@@H]2C[C@@H]2C)o1)C[NH2+]C1CC1
",3.1682,0.824392028141,4.557689024023932
"CC(C)([C@@H](N)c1ccc(Br)c2ccccc12)S(C)(=O)=O
",3.4253,0.8978830390889999,2.9247735832919286
"CCCc1cc(C(=O)N2CCC(=O)N(CC3CC3)[C@H](C(C)C)C2)[nH]n1
",2.4713,0.859533814077,3.313793103082623
"CCOCC[C@H]1CCC[C@]1(C#N)NC
",1.69488,0.686014172719,4.004862678025872
"COc1ccccc1[C@H](CNc1ncccc1[N+](=O)[O-])[NH+](C)C
",1.2961,0.600775793738,3.5106587092778074
"Cc1cc(Br)cc2c1NC(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.34222,0.5638556201389999,2.8012147549024458
"COC(C)(C)c1noc(-c2cc(Br)ccc2C)n1
",3.68902,0.84335709974,2.601900512334144
"C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1cnc2ccc(C#N)cn12
",3.55648,0.7101534676189999,3.812409785148533
"C[C@H](CC1CC1)[NH2+]C[C@@](C)(O)C[NH+](C)C
",-1.3661,0.51069190757,5.6991471638003715
"CN1CCN(CCCCCS)C(=O)C1=O
",0.3871,0.430691477496,2.5826828373780266
"O=C(Cl)N1C[C@@H]2CC[C@H]1C2
",1.8295,0.392861448267,4.259031522602491
"CC[C@H](C)SCC(=O)Nc1ccc(N)cc1Br
",3.5015,0.79891626744,2.663735873495701
"C[NH+](C)[C@H](CNC(=O)c1cccs1)c1cccc2ccccc12
",2.5169,0.7414024946979999,3.292221864872213
"Cc1cc(C)c(NC(=O)C(=O)N(C)CCOCC2CC2)c(C)c1
",2.43536,0.64710304174,2.4080648350085743
"O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]
",0.9455,0.666507272164,4.288010371616943
"COC(=O)c1cccc(S(=O)(=O)/N=C(\[O-])C2=Cc3ccccc3OC2)c1
",1.3967,0.461086268331,2.8300684778725116
"COCCNc1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1[N+](=O)[O-]
",3.8921,0.377724791322,3.2255243517254204
"CC(C)CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",2.4501,0.928304569314,2.263599694184298
"Cc1cccc(NC(=O)Cn2nc3n(CCC(=O)NC4CCCC4)c(=O)c4ccccc4n3c2=O)c1
",2.20692,0.414567301993,2.4826126733169254
"Cc1ccc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCOCC2)cc1
",-1.64278,0.7229339698649999,4.0700486470229755
"O=C(OCc1nncn1C1CC1)c1nc(C2CC2)n2ccccc12
",2.4951,0.6737237325130001,2.780914409341189
"Cc1nnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1C
",0.04672,0.786641967413,2.4872978466734885
"CCc1cnc(CN(C)C(=O)c2ccc3c(c2)CCCC3)s1
",3.8565,0.831109654175,2.3928244560878564
"Cc1noc(-c2nn(C)c(C)c2[N+](=O)[O-])c1[N+](=O)[O-]
",1.50834,0.613612373494,3.0517550973706715
"COCCC(=O)Nc1ccc(COc2ccccc2)cc1
",3.2406,0.8357180207430001,1.5450753984901766
"C[NH+]1CCN(CC(=O)N2CCc3ccccc32)C[C@]12CCNC(=O)CC2
",-0.5551,0.7769062000110001,4.648668451533321
"Cc1nnc2ccc(N[C@H]3CCCOC3)nn12
",1.02362,0.850364637182,3.0335918066060685
"CC[NH+]1CCCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1
",1.685,0.7599959267759999,3.498895418583899
"CC(=O)N1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
",1.5296,0.775847505034,1.9120094767101181
"COCc1nn2c(-c3ccccn3)ccnc2c1-c1ccc(Br)cc1
",4.3672,0.493426865492,2.4615886439743253
"CO[C@H](C)c1nc(C[S@](=O)Cc2c(Cl)cccc2Cl)cs1
",4.6062,0.7184435141359999,3.5982189386381744
"CCC[C@@H]([NH2+]C)c1ccn(CC(=O)NC2CCCC2)c1
",1.5813,0.78854092055,3.7826002428290133
"CC(C)[C@@H](Sc1nc2c(cc1C#N)CCCC2)C(=O)NC(N)=O
",2.14368,0.824012591111,3.1833922944426423
"Cc1cccc(C2=CCN(C(=O)NCCCn3cccn3)CC2)c1
",3.08052,0.8489687726039999,2.4065958809130965
"N#Cc1ncn(CC(=O)NCc2ccco2)n1
",0.05918,0.824082234694,2.4866587325469918
"CCOC(=O)[C@H](CC)N1C[C@H](C)S[C@H](C)C1
",2.1539,0.7123421612180001,3.666336370317641
"Cc1ccc(CN(C(=O)CS(=O)(=O)c2ccc(O)cc2)C2CC2)o1
",2.25852,0.866012992684,2.3900572795144943
"CCC[NH2+][C@H]1CCC[C@@H](Oc2ccccc2Cl)C1
",3.0034,0.863781060153,3.963980062704348
"CC(C)[NH+]1CCC(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)CC1
",0.5749,0.667002447722,4.319153181771353
"O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C1\C(=O)Nc2ccc(Br)cc21
",3.703,0.604764229878,2.6244074853321084
"CC(C)c1ccc(C[NH+](C)C2CCC(=O)CC2)cc1
",2.3364,0.882440137696,3.8247534658226856
"O=C([O-])c1ccc(N2C(=O)/C(=C/C3=c4ccccc4=[NH+]C3)SC2=S)cc1O
",-1.431,0.516458047351,3.8139053140647423
"CC(C)[C@H](O)CCC[C@H]1CCCN(S(C)(=O)=O)C1
",1.8452,0.8111362690009999,3.0886304325268323
"Cc1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccccc4)n3)CC2)c1
",3.3479400000000004,0.665514487762,2.1737747483016983
"Cn1cc(C[NH2+]CCc2ccccn2)c(-c2cccs2)n1
",1.8497,0.710851476353,3.3079091291170317
"O=c1ccncn1C[C@H]1CSc2ccccc21
",2.1328,0.814432831176,3.1113268835291463
"CCc1ccccc1-n1cc([O-])c(C(=O)N[C@@H]2CCCn3c(C)nnc32)n1
",1.6731200000000002,0.764104625668,3.5010809808093284
"CC(=O)N1CCc2cccc(NC(=O)[C@H]3C[C@H]3c3ccccc3Br)c21
",4.1003,0.8134081070999999,3.1036995173594466
"COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@@H]3O[C@@H]3C[C@@H]2C1(C)C
",2.1748,0.428670401365,4.3692727555741975
"COCCOc1ccccc1NS(=O)(=O)c1cccc2ccccc12
",3.6658,0.637874477251,1.8725954669458729
"Cn1cc(/C=C/C(=O)OCCOc2cccc(Cl)c2)c(=O)n(C)c1=O
",1.3728,0.44393490314,2.371370299721793
"Cc1ccc(N2C(SCc3ccccc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1
",3.71754,0.760360062749,3.3100349461057323
"Cn1cc(CCN2CCCC[C@@H]2c2ccc(C(F)(F)F)cc2)cn1
",4.2086,0.800223312817,2.726603295723855
"CC[C@@H](CC(=O)OCc1nccn1C)c1ccc(C)cc1
",3.35562,0.7504863019689999,2.6928984514558323
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cccc2[nH]ccc12
",3.62082,0.664524805567,1.9588681375850945
"C[NH+]1CCC(NC(=O)c2nc(C3CCCC3)nc3c2OCCO3)CC1
",0.3123,0.842017576418,3.7754122477677914
"O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(Cl)nc1
",4.3858,0.539035598195,2.316539643309815
"C[NH2+][C@@H]1CCO[C@]2(CCCc3ccc(OC)cc32)C1
",1.599,0.8861321220999999,4.581734171328443
"O=C([O-])CCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S
",1.886,0.603468694114,2.8488487418021418
"CCCOC(=O)c1ccc2ccccc2c1
",3.4066,0.717068205773,1.5324417863851227
"COC(=O)[C@H]1CCCCC[C@H]1NS(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
",1.9206,0.626897883197,3.5999971416149146
"Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccccc2)c1
",4.89274,0.5064447723219999,3.0370099185451505
"O[C@H](CCCCl)[C@H]1CCOC2(CCOCC2)C1
",2.3421,0.791626146699,4.2410232581959315
"C[C@@H](CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1)C[NH+]1CCCCC1
",0.4,0.710108581847,4.769217554234025
"COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)/C=C/c2cccc(F)c2)C3)n1
",4.3393,0.535992756179,2.577374284201957
"O=C(Cc1ccccc1[N+](=O)[O-])Nc1cc2c(cc1F)CCC(=O)N2
",2.7998,0.654016842665,2.29915475266016
"Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)nn3)cc2)cc1
",4.47652,0.608256301962,2.859339774458183
"CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1
",4.4842,0.761766819395,2.564668761671353
"CCc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3ccc(C)nc32)c1
",4.14562,0.406789413848,2.2783834962691696
"O=C(Nc1ccccc1N1CCCC1)c1ccc(NC(=O)C2CC2)cc1
",3.8876,0.832783175998,1.7495544125405846
"C[C@H]1[C@@H](c2ccc(Br)cc2)OCCN1C1CCSCC1
",4.1065,0.7616872906859999,3.5160789120059306
"Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCC[NH+]2Cc2cnn(C)c2)n1
",2.77342,0.750251094778,4.264379651804892
"Cc1cccc(CNC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1
",1.86642,0.615558315872,4.129411383093256
"O=C(CCS(=O)(=O)c1cccc(F)c1)NC1CC1
",1.2681,0.8870069546480001,1.9594841858035323
"CC[C@@H]1CN(C(=O)NCCCCn2cnnc2)CC[C@@H]1c1ccccc1
",3.2836,0.7622324245190001,3.2747048704925046
"O=C(Cn1c(=O)cnc2ccccc21)O[C@H]1CCSC1
",1.4452,0.8087230917749999,2.9666923411118566
"C[C@@H](C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21)c1ccsc1
",3.2345,0.8412465043490001,2.9191618342778067
"Cc1cccc([C@@H](C)[S@](=O)Cc2cc(Cl)c3c(c2)OCCO3)c1
",4.42952,0.782745264628,3.3902558298046075
"C[NH+]1CCC(CN(CCc2ccccc2)C(=O)[C@@H]2CC=CCC2)CC1
",2.3387,0.790377986882,3.7979850763267695
"CCc1c(C(=O)NCC2(CC)CCC2)[nH]c(C)c1C(C)=O
",3.39822,0.7730914308519999,2.6537941698827194
"COc1ccc([C@@H]2CC(O)=Nc3n[nH]cc32)cc1OC(C)C
",3.3291,0.891015180756,3.5560244429944534
"CC[C@@H](C(=O)Nc1cc(C)on1)n1cnc2c1c(=O)n(C)c(=O)n2C
",0.31992,0.7436231315080001,3.153635981304147
"CCc1ccc([C@H](COC)NC(=O)C(=O)Nc2ccc3ncccc3c2)o1
",2.8326,0.649102290026,2.925300361428709
"COc1ccc(Cl)c(NC(=O)CCc2cc(F)ccc2F)c1
",4.1981,0.85914769282,1.822941768283856
"COC(=O)[C@]1(F)CCN(C(=O)c2cc(C)n[nH]2)C1
",0.44532,0.794553876134,3.552056644477993
"COCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O
",1.0935,0.662567994447,2.473943474555554
"COc1ccccc1N1C(=O)CN(CC(F)(F)F)C1=O
",2.0261,0.803461166159,2.3888209235965667
"CCc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2c3c(sc2n1)CCCC3
",4.234,0.605943434504,2.356921778096281
"NNC(=O)c1cnc2cc(C(F)(F)F)c(Cl)cc2c1N
",2.0927,0.428790023328,2.5868885094698117
"CCOc1ncccc1C(=O)N1CCCC[C@H]1c1nccs1
",3.3042,0.852779873158,2.808323062721501
"c1ccc([C@H](Cn2cncn2)NCc2ccc(-n3ccnc3)cc2)cc1
",2.9949,0.554078745049,2.7848053414481075
"COc1cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)nc2)ccc1OC(F)F
",0.9563,0.726170445095,3.081823458106592
"C[C@H](c1ccco1)[NH+](C)C[C@@H]1C=NN=C1c1ccc(F)cc1
",2.0993,0.90623647193,4.593894334190308
"C[C@@]1(CNC(=O)c2cc(Cl)ccc2N)CCCO1
",2.2211,0.828659979095,2.9304397276805036
"Cc1ccc(N(CC(=O)N[C@@H](C)C(=O)N2CCCCC2)S(=O)(=O)N(C)C)cc1
",1.12502,0.7389578677359999,2.7572195224646134
"CCc1ccsc1CNC[C@@H](O)c1ccc(F)cc1F
",3.4119,0.8388447784819999,2.9490463388382686
"COc1ccc2c(c1)C[C@@H](C(=O)N1CCC(C)(C)C1)CO2
",2.5048,0.8384254454180001,2.81739180217291
"COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(Cl)c(Cl)c1
",4.1298,0.349195484837,2.6842259564427597
"COc1cccc(C(=O)NCCC(=O)Nc2c[nH+]c3n2CCCC3)c1
",1.4057,0.839938084655,2.9734108515612583
"CCn1ncc(Br)c1C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12
",-0.7539,0.441478586254,3.95625154917329
"Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1I
",3.3402199999999995,0.210904624198,2.2825236915639824
"COc1cc(NC(C)=O)ccc1NC(=O)C[C@H](O)c1cccc(F)c1
",2.8549,0.7449398219769999,2.4328205278317867
"Cc1ccc([C@H](CNC(=O)N2CC[NH+](C3CCCC3)CC2)[NH+](C)C)cc1
",0.033319999999999995,0.700747457976,4.632881624832084
"COc1ccc([N+](=O)[O-])cc1C(N)=[NH2+]
",-0.9322,0.29557993349,2.7112153050268577
"O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1cc2ncccn2n1
",4.0635,0.528265900581,2.640500277082083
"Cn1cc(C(=O)N2CCc3[nH]ncc3C2)c(-c2ccc(F)cc2F)n1
",2.2869,0.7776994941300001,2.662157195006545
"N#Cc1ccc(C(=O)Cl)cn1
",1.33228,0.59835532717,2.493031105527999
"COc1ccc2c(COC(=O)COc3cccc(C)c3)cc(=O)oc2c1
",3.23222,0.4918435731800001,2.067574395908567
"O=C(COc1cccc(F)c1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",1.7529,0.94231668717,3.6015129665676544
"CCN(C(=O)[C@@H]([NH3+])C(C)C)[C@@H]1CC[NH+](Cc2ccccc2)C1
",-0.0412,0.78370060302,4.888651819328121
"O=C(Nc1ccccc1)C(=O)N[C@H](CO)c1ccc(Cl)c(F)c1
",2.2674,0.7509563230399999,2.466321209277808
"COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)no1)C(C)C
",2.269,0.85857014707,2.479697298219607
"O=C1O[C@H](CCN2CCOCC2)CN1Cc1ccccc1
",1.7297,0.8343964093970001,2.614376716165424
"CNC(=O)CN1CCC([NH2+]Cc2csc(Br)c2)CC1
",0.7844,0.840954959725,3.567466892242466
"Cc1ncn(C[C@H](C)[NH2+][C@@H](C)Cc2ccc(O)cc2)c1C
",1.7886400000000002,0.857329878814,3.925895331211119
"CCS(=O)(=O)NC[C@H](C)Oc1ccccc1
",1.3932,0.829873963589,2.467722874939019
"O=c1cc(-c2ccccc2)nc(-c2cncc(Br)c2)[nH]1
",3.2614,0.7725583095899999,2.337889800696477
"Cc1c(C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)oc2ccccc12
",3.0493200000000003,0.723682476462,2.5668549345949554
"Cc1ccc(-c2noc(C[NH+]3CCC4(CC3)OCCO4)n2)cc1F
",1.10592,0.922891312725,4.081887523261025
"NC(=O)[C@H]1CCC[NH+]1CCCOc1ccc2ccccc2c1
",1.1413,0.796080064477,3.945013123337058
"Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CC(=O)C(C)(C)C)n(C)c1=O
",1.9266,0.620927090754,2.910004802503497
"COc1ccc(OCc2ccc(Br)s2)c(CO)c1
",3.5905,0.8883859823360001,2.1033448377566213
"CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@H]1Cc2ccccc2C(=O)O1
",3.3253,0.7513365453890001,2.749235186603533
"OCc1nc2ccc(-c3ccc4c(c3)OCCO4)cc2[nH]1
",2.4934,0.7567122335590001,2.2396872928887444
"O=C(CCOCc1ccccc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
",4.1267,0.585231182232,2.159297072002793
"COC1CC[NH+]([C@H](C[NH3+])c2ccc(C)cc2C)CC1
",0.28014,0.8247755016509999,4.611844612411946
"O=C(CCn1c([S-])nnc1-c1cccs1)Nc1ccc(OC(F)(F)F)cc1
",3.8398,0.602644834889,2.7742158403805317
"CC[C@@H]1CCCCN1C(=O)C[NH+]1C[C@H](O)C[C@@H]1C(N)=O
",-1.7191,0.6089129453809999,4.808317060136414
"Cc1c(C(=O)N[C@@H](CO)c2ccco2)cnn1Cc1ccccc1
",2.29622,0.729815414682,2.7194689852772704
"COc1ccc(OC)c([C@@H]2CCC[NH+]2Cc2ccc(N3CCCC3=O)cc2)c1
",2.7506,0.832313221187,3.8538369742745022
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@@H]2C2CCCC2)cc1
",2.9381,0.624028137051,2.5706897035403578
"CC1(C)[C@@H](C(=O)[O-])C[C@@H]1CC(=O)[O-]
",-1.4614,0.567877398216,4.783653795005282
"Cc1cccc(OCCCC(=O)Nc2nc3c(C)cccc3s2)c1
",4.71084,0.631872181049,1.9725498608462055
"C/[NH+]=C(\NCc1cc(Br)ccc1F)NC[C@@H]1CCCO1
",0.5128,0.561717383424,3.5497127934363033
"NC(=O)[C@H]1CCN(C(=O)/C(=C/c2ccccc2)c2cccs2)C1
",2.6225,0.875233652511,2.730540046690395
"COC[C@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1
",1.6618,0.873423658544,2.39217234306512
"CC[C@H](CS)COc1ccc(F)cc1
",3.1605,0.730330521111,2.556275964303804
"C[C@@]1(NC(=O)c2csc(C#CCCO)c2)CCS(=O)(=O)C1
",0.789,0.817328111375,3.6249374075319
"CC[C@H](C)N(CCOC)c1nc(Cl)ncc1F
",2.5204,0.736770161979,3.1587358734957003
"CNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(Cl)c4)c(=O)c3s2)C1
",2.1075,0.605557451668,2.9911305507455332
"Cc1ccc(-n2nnnc2N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)cc1
",2.29632,0.8244553493919999,3.1846849772486783
"Cc1ccc([N+](=O)[O-])cc1OC(=O)c1ccc(C(N)=O)cc1
",2.22132,0.403437138802,1.8843302802636792
"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
",5.1183,0.5776770793370001,2.9843773258539312
"O=C(NCCn1cccc1)NC[C@@H](O)C[NH+]1CCc2ccccc2C1
",-0.2106,0.580445475927,4.1852138586230465
"Cn1nc(NC(=O)Cc2cccc3ccccc23)c2c1NC(=O)C[C@@H]2c1ccccc1
",4.2286,0.507510460858,2.9976436975986798
"C[C@H]([NH2+]C[C@]1(C)CCCO1)c1sccc1Br
",2.7041,0.905061162152,4.674230212652478
"COC(=O)C1(N(C)Cc2c(F)cccc2F)CCCC1
",2.8824,0.7894943637090001,2.651510480706124
"CN(CCOc1ccccc1)C(=O)Nc1ccccc1S(C)(=O)=O
",2.6328,0.8677645697490001,1.9568608177672877
"CCNc1ncc(CN2C(=O)CN(C)C2=O)s1
",0.9689,0.8247899947120001,2.7064024247210803
"CCc1cc(N2CC[C@H]([NH+](C)C)C2)n2nc(C)c(C)c2n1
",0.63174,0.916725355013,4.147782500370096
"CC(=O)N1CCC(C(=O)N(C)CCCc2ccccc2)CC1
",2.3361,0.838401877815,1.917132042050282
"CCc1nn(C)c2c1nc(CCCl)n2C(CC)CC
",3.4746,0.744051434701,3.1458684701517363
"CSCC(=O)NNC(=O)c1cc(Cl)ccc1F
",1.6031,0.8320224229009999,2.048639157091392
"O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)s1
",4.0202,0.600165984521,2.1960626682434117
"O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C\c2ccco2)=N1
",3.5367,0.578957611513,3.100301375351835
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)cc1
",1.9894,0.7842009347869999,4.3660663291550454
"CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S
",2.1372,0.5561793437020001,3.5461345384049974
"O=C(CSC(=S)N1CCCC1)Nc1cc(C2CCCC2)nn1-c1ccccc1
",4.5823,0.693802389214,2.4789512594844267
"C[C@H]1CC[C@@H]2[C@H](CCCN2C(=O)c2cnsn2)C1
",2.5789,0.781868828202,3.644027780848384
"COc1ccc(F)c(NCC(=O)N2CCC3(CC2)OCCO3)c1
",1.6117,0.919690875171,2.831371515221864
"CCCOCC(=O)N(C)c1cc(-c2ccc(OC)cc2)[nH]n1
",2.4747,0.797322196646,2.4646826623976743
"COc1cc(/C=C(\C#N)C(=O)Nc2cccc(O)c2)ccc1OC(C)C
",3.73368,0.592872576407,2.196564104848276
"C/C(=N\NC(=S)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1
",2.9593,0.504404844972,3.5431617530835977
"CC[NH+]1CCN(C(=O)N[C@H](C)C(C)(C)c2ccccc2)CC1
",1.2827,0.873747908529,4.006866781195649
"CSCC[C@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)[O-]
",0.33732,0.695155957577,3.2486470672769965
"COC(=O)C1(N(C)C(=O)c2cc(-c3ccccc3)on2)CCCCC1
",3.2895,0.7836960032729999,2.563081138668517
"CC[C@H](C)N(C)C(=O)c1sc2cccc(F)c2c1N
",3.4931,0.914209103837,2.9243927384257766
"CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)cc1
",4.71962,0.470063934467,2.9731305920296425
"C[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)C[C@@H](C)S1
",2.5021,0.763663894517,3.6684538552592008
"N#Cc1ccc(NC(=O)C(=O)NCC2([NH+]3CCSCC3)CCCC2)cc1
",0.55748,0.686323584085,3.679802412540584
"CCOc1ccc(C2=CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1
",3.0599,0.796191563036,2.101821219876338
"C[NH2+][C@H](C)c1ccc(Oc2ccc3ccccc3c2)cc1
",3.8863,0.74451751596,2.8872427821459787
"CC(C)(C)[C@H]1CN(CC(C)(C)S(C)(=O)=O)CC[NH2+]1
",0.1033,0.817444332965,4.589525854770804
"C[NH2+]C[C@H]1CCCN(C)[C@@H]1c1cccc(C2CC2)c1
",2.1401,0.881151209386,3.854098885956869
"O=C(Cc1ccccc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1
",4.3665,0.6842717735930001,1.7863666207920268
"O=C(NCC1CCN(C(=O)Nc2ccccc2)CC1)c1cc2scnc2[nH]1
",3.2983,0.634440253307,2.5072743552167958
"Cc1cccc(CN(Cc2cccc(C)n2)C(=O)N[C@H](C)[C@H]2CCCO2)n1
",3.3727400000000003,0.832498285761,3.3023406062350755
"COc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1
",3.73548,0.723474213866,2.1417856128659647
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC[C@H](c3nnc4ccccn34)C2)C1
",1.501,0.8761723929449999,4.4718367989814345
"CCc1ccc([C@H]2c3c(O)n[nH]c3C[C@@](C)(O)[C@@H]2C(=O)OC)cc1
",1.9059,0.751788118554,3.7048326521224415
"CCc1ccc(C[C@H](C)[C@@H](C)[NH2+]C(C)C)cc1
",2.7879,0.774568920703,3.591545509780156
"O=C(Nc1ccccc1)c1nnc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1
",3.2109,0.628512143915,2.191305242063935
"Cc1cc(C)n(C2CN(C(=O)C3CC[NH+](C(C)C)CC3)C2)n1
",0.58654,0.9047243185,3.732027972571373
"CCN[C@@H](c1ccccc1C)C(CC)(CC)[NH+](C)C
",2.34892,0.772613106433,3.920601788199532
"CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N2CCO[C@@H](C)[C@@H]2C)s1
",2.2508,0.779062970404,3.424591073028301
"CC(C)CCNC(=O)Cc1csc(N2CCNC2=O)n1
",1.3775,0.841438142264,2.5089592019848443
"O=C(Cc1ccc(Cl)cc1)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2)o1
",4.8383,0.47808590195,2.459164734522032
"CCN(CC)C(=O)C[C@H](C)[NH2+][C@H]1CC(=O)N(C2CC2)C1
",-0.0399,0.733257623038,4.212345225003278
"Cc1ccc(S(=O)(=O)c2nc(/C=C3/SC(=S)N(C)C3=O)oc2N2CCOCC2)cc1
",2.48342,0.498144377592,2.8325339228480804
"O=C(c1ncccc1C(F)(F)F)N1CC[C@]2(O)CCCC[C@@H]2C1
",2.8676,0.855797154034,3.291092039124136
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c3nccc(Cl)c13)CC2
",1.8865,0.876717447059,5.335546203494875
"CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)CCC2
",2.4186,0.8351824717380001,3.0394007423517007
"C[C@H](NC(=O)CCCOc1cccnc1)c1ccc2c(c1)OCCO2
",2.8892,0.7773796005429999,2.5678206927651264
"COc1ccccc1C1(CNC(=O)N(C)Cc2ncnn2C)CCCC1
",2.4771,0.861307316793,2.6480444582786298
"CC(C)[C@H](NC(=O)NCCNc1ccc2ccccc2n1)c1ccccn1
",3.7382,0.542802782079,2.7682491511005765
"Cc1ccc(C[NH2+]CC(C)(C)N2CCOCC2)s1
",1.23072,0.8814054016680001,3.5573430278018696
"CN(Cc1cncs1)C[C@@H]1CCOC1
",1.6114,0.764560531059,3.1883618930092457
"C[NH+]1CCC(Nc2ccccc2OC(F)F)CC1
",1.3769999999999998,0.860947192358,3.4778633897928195
"CCN(Cc1ccccc1)C(=O)C[C@H](C)c1ccccc1
",4.2289,0.7446133003730001,2.1511613067361424
"CC(=O)N(c1nnc(S[C@H](C)c2ccccc2Cl)s1)C1CC1
",4.5601,0.5578756812110001,3.0027391645500003
"Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@H](C(C)C)C1=O
",2.16332,0.8362003823659999,2.5894673668284103
"CNC(=O)CC1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
",2.2572,0.929337223646,1.9432355369901888
"CN1C(=O)NC2(CC[NH+](Cc3csc(-c4ncccn4)n3)CC2)C1=O
",-0.3008,0.760027911982,4.295629307096
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1c(F)cccc1F
",2.0904,0.87272742676,3.1586466329524416
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1C[C@@H]2C=C[C@H]1C2
",4.6455,0.679971301382,3.828594292034685
"C[C@@H](Nc1ccc(C(=O)[O-])c(F)c1F)C(N)=O
",-0.386,0.7804457817,3.3029434289836903
"O=C(N[C@H]1CCc2cc(Cl)ccc21)C1CCN(C(=O)C2CC2)CC1
",3.0921,0.902556264117,2.5757107617872066
"Cn1ncnc1NC(=O)NCCc1c[nH]c2cc(Cl)ccc12
",2.314,0.6905335018179999,2.5485343461977443
"Cc1ccc(-c2ccc3oc(C[NH+]4CCCN(C(=O)c5ccno5)CC4)cc3c2)cc1
",3.32722,0.544355545728,3.8082214828903114
"Cc1ccc(N2C(=O)C[C@@H](C(=O)N3CCC[C@H](O)C3)[C@@H]2c2cccs2)cc1
",3.13402,0.8725958512649999,3.3434831526277886
"COC(=O)[C@H]1CCN(C(=O)Nc2sccc2C(=O)[O-])C1
",0.1384,0.820896221657,3.1796745306464604
"Cc1ccc(OCC(=O)NNC(=O)N[C@H](C)Cc2cccs2)cc1C
",2.70534,0.6891581733650001,2.6526510103927023
"CN(CCS(C)(=O)=O)Cn1nc(C2CC2)n(C)c1=S
",0.76239,0.738499776224,2.9220941742937487
"O=C(c1nc2sccn2c1C[NH+]1CC[C@@H](c2ccccc2Cl)C1)N1CCCCC1
",3.2477,0.6802013895100001,4.121114622626279
"CC(=O)Nc1cc(NC(=O)NCC2CCCCCCC2)ccc1F
",4.2661,0.737679207719,1.967371039284135
"CC(C)([C@H](N)Cc1cccc(F)c1F)[NH+]1CCCCCC1
",2.0721,0.879351032977,4.083653322651262
"Cc1cccc(NCC(=O)N/N=C/c2ccc(O)c(O)c2)c1
",1.96842,0.387677148905,2.1088186425465576
"CCOc1ccc(C2=CCN(C(=O)c3ccc(COC)cc3)CC2)cc1
",4.1612,0.753870764285,2.0489008740790453
"CC(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
",3.7446,0.830362594395,1.605654676819988
"CC[C@H](CS)C[NH+](CCO)C1CCCC1
",0.7622,0.564292366502,5.083810900064108
"C[C@@](O)(CNC(=O)Nc1cccc(-n2ccnn2)c1)c1ccc(F)cc1
",2.4356,0.655282399429,2.885079753730212
"Cc1ccc2oc(C(=O)Nc3ccc(Cc4nnc(-c5ccccc5)o4)cc3)cc(=O)c2c1
",4.99452,0.398357156537,2.255868930013504
"Cc1cccc(C[NH+]2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)n1
",3.2958199999999995,0.780678656937,3.264990743613522
"CC(C)=C[C@@H]1[C@H](C(=O)NCCNC(=O)C2CC2)C1(C)C
",1.8672,0.579114198374,3.1395597387913767
"C[C@H](NC(=O)Cc1noc2ccccc12)c1nc2ccccc2[nH]1
",3.124,0.596963474044,2.6940004902939934
"C[C@@H](N(C)C(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2)C(C)(C)C
",1.7739,0.8372651669140001,5.698733673257723
"COc1ccc(C(=O)C2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1
",0.9766,0.7983161160860001,3.0455825040166737
"Cc1oc2ncnc(NC[C@H]3CCCN(c4ncccn4)C3)c2c1C
",2.95814,0.775667106176,3.098437552617603
"Cc1nc(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)cs1
",0.3752,0.900428270651,2.682437142699376
"COCCO[C@@H](C)C(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
",1.4888,0.772526724517,2.9639871474939365
"CCCCc1nc(-c2ccc(OC(=O)c3ccncc3F)cc2)no1
",3.8325,0.485083617694,2.220676236176644
"C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccco2)n1C
",2.8621,0.844908200442,3.0047111606276324
"O=C(CO/N=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCCC1=O
",3.4560000000000004,0.610746319954,2.205331027925199
"COc1cccc2c1OCCC[NH+](C[C@H]1C=NN=C1c1cc(OC)c(OC)c(OC)c1)C2
",1.9933,0.716589933514,4.39410488438236
"CC(C)=C[C@H]1[C@@H](C(=O)NCc2cccc(OCC(N)=O)c2)C1(C)C
",2.4053,0.75350160757,3.069519511708367
"CCOc1ccc(NCc2ccc(Br)c(C)c2)cc1
",4.76832,0.8190004069399999,1.7080284307040046
"Cc1c(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)oc2c(O)c(O)ccc12
",2.46502,0.469267280372,2.443637924409499
"CCc1ccc(O[C@H](C)C(=O)NNC(=O)Cc2ccc(Cl)cc2)cc1
",3.0598,0.768789538705,2.2975426587443533
"Cn1ccs/c1=N\C(=O)c1ccc(C[NH+]2CCCCC2)cc1
",1.3965,0.92282127863,3.649610616802141
"Cc1ccc(O)c(/N=C/c2c(C)[nH]c3ccccc23)c1
",4.24094,0.6411910975339999,2.4065740949865795
"Cc1nc(CC(C)C)sc1C(=O)N(C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1
",3.13062,0.802182260954,2.871445603861279
"C[C@H](NC(=O)CC[C@H]1Cc2ccccc2NC1=O)c1nc(-c2ccncc2)cs1
",3.9735,0.626175125934,3.24958995552867
"COc1ccc(S(=O)(=O)[N-]c2nncs2)cc1
",1.9408,0.852198566762,3.307076197225172
"C[C@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1
",2.9991,0.8982184659550001,2.4550288819023844
"CCc1ccc2nc(O)c(C(=O)[O-])cc2c1
",0.8663,0.820312074472,2.7495607131105704
"C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1
",2.8432,0.726541652772,3.424760611704748
"CN(CCO)S(=O)(=O)c1ccc(Br)cc1N
",0.6441,0.814326099146,2.283538585238441
"CC(C)[NH+](CC(=O)NCc1cccnc1)C[C@@H]1CCCCO1
",0.5602,0.788806356831,3.9101879516337616
"O=C1CCC(C(=O)Nc2cc(F)cc(F)c2)=NN1
",1.1693,0.840476028977,2.3852169644534538
"COC(=O)C1=C(C)N=C(C(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)[C@@H]1C
",2.6017,0.575655709454,3.375473838312553
"CCOc1ccc(I)c(OCC)c1F
",3.2277,0.78269389243,2.3051514358945666
"CN[C@]1(C#N)CCC[C@@H](Sc2cc(Cl)ccc2Cl)C1
",4.50988,0.852288513063,3.6768226401900583
"CC(C)C[C@H](CNC(=O)N[C@@H](C)c1nccs1)C(=O)[O-]
",0.9155,0.7939434386990001,3.6389016352596877
"C[C@H]1CC[NH+](CCC(=O)Nc2ccccc2F)[C@H](C)C1
",1.8576,0.872045753504,4.171040618548837
"COCCNC(=O)c1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21
",5.0425,0.448300384296,3.35223751723425
"Cc1cc(C(=O)N[C@H](C)c2cccnc2)sc1Br
",3.70502,0.908659563633,2.7468009584497337
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)NCc1ccccc1
",1.045,0.695028102088,3.318372712464643
"CCC(=O)Nc1cccc(NC(N)=O)c1
",1.5257,0.708311794622,1.6577631375656434
"Cc1ccc(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(Cl)c1
",3.95282,0.592058017614,3.3799158874605237
"CC(=O)N(C[C@@H]1[C@@H](C)CC(C)=C[C@H]1C)C1CCCCC1
",4.4060000000000015,0.670013392411,3.6990173218455387
"O=C(Cn1cnc([N+](=O)[O-])n1)c1ccccc1OC(F)F
",1.6706,0.46034789275,2.5273876522624086
"Cc1nc(CN(C)Cc2ncccc2C)cs1
",2.78694,0.826593786479,2.3066396587636326
"O=CN1CCN(C(=O)CSCc2ccccc2)CC1
",1.2204,0.7696419533069999,2.154754677790251
"CCCCCNC(=O)CN1CCC[C@H](NC(C)=O)C1
",0.8933,0.685186734038,2.3991116661129617
"CCc1noc(-c2ccc(CCN[C@H](C)c3scnc3C)cc2)n1
",3.95722,0.679861240548,2.9307572795916514
"CC(C)[C@@H](NC(=O)NC[C@@H](C)C[C@@H](C)O)c1ccccc1Cl
",3.7433,0.6937597364399999,3.306368873210612
"CCOc1c(OC)cc(C=C(C#N)C#N)cc1OC
",2.53306,0.75716024557,2.383848055950553
"CC(C)[C@H](CNC(=O)[C@H]1CSc2ccccc21)C(=O)[O-]
",1.0142,0.891582104976,3.731129560667614
"CCN(CC(C)(C)C[NH3+])[C@@H](C)C(=O)N(C)C
",0.0531,0.7204227564210001,3.9894696231907685
"C[C@H](OC(=O)CCC(=O)Nc1nccs1)c1ccccn1
",2.5612,0.827733667224,2.7579136144284515
"Cc1ccc(C)c(NC(=O)c2c[nH]c(=O)cc2C)c1
",2.55246,0.86529707827,2.0328853340570614
"c1ccc([C@H]2C[C@H]2C[NH+]2CC[C@H](CN3CCOCC3)C2)cc1
",1.0271,0.8867891760590001,4.416930076477189
"CC[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)c2ccco2)CC1
",1.2178,0.86721126514,4.121290302692464
"CCc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)s1
",3.0296,0.326020726647,2.4610381301380557
"CN(C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)C(C1CC1)C1CC1
",4.3164,0.566276702848,3.3330717119099487
"CCCNC(=O)c1c(/N=C/c2ccc(C(F)(F)F)cc2)cnn1C
",3.3293,0.834921117625,2.5353286081858237
"[NH3+]C1CCN(CC(=O)NCCCC(=O)NC2CC2)CC1
",-1.1323,0.543902390817,2.7143273338529745
"Cc1cccc(CN[C@H](C)c2nc(C)cs2)n1
",3.0057400000000003,0.8927315342730001,2.7549677296829915
"CC(=O)NCCCNC(=O)N[C@H](c1ccc(F)cc1)c1nccn1C
",1.474,0.669527238173,2.6837435378652312
"O=C(Nc1cc(F)c(I)c(F)c1)C1CCN(C(=O)N2CCCC2)CC1
",3.4357,0.528889072031,2.333317170242577
"C[C@@H]1CCCN(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)C1
",4.0352,0.8567652123109999,2.658525226027187
"O=C(NCCc1ccncc1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1
",3.7133,0.471375038017,2.4919354396664084
"O=S(=O)(NCc1nnc2n1CCCCC2)c1cc(Cl)sc1Cl
",2.8513,0.8772686011640001,2.663752389444822
"CCOc1cccc([C@H](C)NC(=O)c2ccc(-n3ccnn3)cc2)c1
",3.157,0.740166201735,2.5384196917113857
"Cc1c([C@@H](C)NC[C@@H](O)c2ccncc2)cnn1-c1ccccn1
",2.35492,0.72880700017,3.1349598924647344
"O=C(NC(=S)Nc1ccccc1C(=O)NCc1ccccc1)c1ccco1
",3.3364,0.581601952948,1.929105843494828
"CN(C(=O)c1cccc(NCC(=O)NCc2ccco2)c1)c1ccccc1
",3.2845,0.664029868004,2.0643543642048847
"Cc1[nH]c2c(C(=O)NCC(C)C)cccc2c1C
",3.1705400000000004,0.8432876554080001,2.0866709989903445
"CCOC(=O)N1CCN(c2nc(Nc3ccc(Cl)cc3)c3nccnc3n2)CC1
",3.0953,0.687831719052,2.388197888554192
"CN(C)c1cncc(N2CCC([NH+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
",0.4287,0.829266111655,4.335830136667665
"CC(C)(C)SCCCc1nc(-c2ccccc2)no1
",4.2009,0.7368162389640001,2.215941251216826
"CCN1CCC(CNC(=O)[C@H](c2ccc(F)cc2)N(C)C)([NH+](C)C)CC1
",0.5436,0.755675057815,3.7304755723006804
"C[C@H](CNC(=O)[C@H](C)N1CC[NH+](Cc2ccon2)CC1)c1ccccc1
",0.6835,0.7786904578049999,4.136804765229347
"CN(Cc1ccc(F)cc1)C(=O)CN1CCCCCC1=O
",2.1867,0.855856330403,1.9666871667163937
"C[C@@H]1CC(C(=O)N2CCCCC[C@@H]2/C=C/c2ccccc2)C[C@@H](C)O1
",4.6746,0.763660483467,3.4466208395538214
"CC[C@H]1CCCC[C@@H]1[C@H]([NH3+])C(CC)(CC)[NH+]1CCCC1
",2.0508,0.750754352481,5.406893915252134
"CC[C@@H]1CN(S(=O)(=O)C(C)C)CC[C@@H]1NCc1[nH+]ccn1C
",0.7675,0.851920138469,4.541383556029366
"O=C(CNc1ccccc1OC[C@@H]1CCCO1)N1CCCc2ccccc21
",3.6357,0.825987770437,2.6463963404496877
"CC(C)n1cnnc1SCC(=O)NCC[NH+]1CCCC[C@@H]1C
",0.5246,0.731640891688,4.415371645359391
"C[C@@H]1c2nc(N)sc2C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]12
",2.693,0.766961695431,4.316346938639821
"Cc1ccc(-c2sc(-c3nc(C(N)=O)c(N)o3)cc2C)cc1
",3.36804,0.75985089658,2.5877147821552318
"COc1ccc(-n2nc(C(=O)Oc3c(F)cccc3OC)cc2C)cc1
",3.55622,0.5043025080560001,2.158886602213924
"O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1c(F)cccc1F
",3.7769,0.546047905366,2.3251895712231487
"CNC(=O)C1CCN(C(=O)c2cc3c(s2)CC[C@H](C)C3)CC1
",2.4711,0.909237613326,2.760518239520508
"CC(C)([C@H](O)[C@H]1CCOC2(CCCC2)C1)[NH+]1CCCCC1
",1.9341,0.839189908696,5.244483813271059
"O=C(COC(c1ccccc1)c1ccccc1)NNC(=O)c1cccnc1
",2.6488,0.65931320145,2.0607481624222466
"O=C(NCCc1cccc(-c2ccsc2)c1)c1csc2c1CCCO2
",4.7741,0.6721615526970001,2.6975934399188457
"CN(CCc1ccccc1)C(=O)c1nc2sccn2c1CN1CCOCC1
",2.5427,0.654210194283,2.467791784622833
"CC[C@H]1CC(=O)N(Cc2ccc(C(N)=O)cc2N)C1
",1.1262,0.806222080882,2.8163395884083737
"O=C1C[NH+](C2Cc3ccccc3C2)C[C@H](OCC2CC2)CN1Cc1cccnc1
",1.2713,0.8148784574019999,4.139678242535782
"COC(=O)[C@H]1CCC[C@H](C(=O)OC)C1=O
",0.3178,0.499928900122,3.2598875484157563
"[O-]c1nc(SCCc2ccccc2)c2ncnc-2[nH]1
",1.7129,0.581648046233,3.0035689984695724
"Cn1cc[nH+]c1CNc1ccc(Br)c2ccccc12
",3.367,0.773822647281,3.2785387337343077
"Cc1c(Br)cccc1C[NH+](C)[C@H]1CCC[C@@H]1S(C)(=O)=O
",1.73792,0.894153961144,4.557068091076308
"CCN(c1ccc(C(=O)N2CSC[C@H]2C(=O)N(C)C)cc1)C(C)C
",2.5246,0.818047154847,2.9640388334892585
"c1cnc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)nc1
",2.7369,0.7793364965549999,2.651366471571308
"CC[C@H](C)Sc1ncnc(OC(C)C)c1N
",2.7366,0.630908613057,3.2190383083428253
"Fc1ccc(CNC(=S)Nc2cccc(Br)c2)cc1
",4.0748,0.794001322411,1.7291976614732345
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
",4.3698,0.789919547636,3.7194224208565903
"CCc1nn(C)cc1CNC(=O)N1CCCN(C(=O)OCC(C)C)CC1
",1.9924,0.869870943038,2.5491756433098143
"Cc1cc(C[NH+](CCc2ccccc2)Cc2cc(C)no2)on1
",2.10724,0.728673419173,3.4006552723997814
"O=C(c1cccc(Br)c1)N1CC(c2nc(-c3ccccn3)no2)C1
",3.1337,0.6836231542199999,2.2452167504783134
"Cc1cc(C)n(CCOC(=O)[C@@H](c2ccccc2)C(C)C)n1
",3.48294,0.750222692676,2.63478103088039
"O=C(CC1=c2ccccc2=[NH+]C1)OCC(=O)N1CCc2ccccc21
",-0.9263,0.770986840966,3.1563905407077275
"Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1cnc([C@@H]2CCCO2)s1
",3.73072,0.8090607156820001,3.515568588116908
"C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCN(C(=O)CC(F)(F)F)CC1
",0.1954,0.775977145414,3.1169747432513253
"C[C@H](NC(=O)[C@H]1COc2ccc(F)cc2C1)c1ccncc1
",2.6492,0.944447820804,2.8998143252601363
"CCCN(Cc1ccccc1O)C(=O)Cc1csc(-c2cnccn2)n1
",3.287,0.680399563277,2.461427643309815
"CCOc1ccccc1CNC(=O)Cc1nc(-c2ccccn2)n[nH]1
",2.1243,0.6913849431010001,2.2532173057235334
"C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)C1CCCCC1
",3.7274,0.484241419262,2.374277086406672
"CC[NH2+][C@@H](c1cc(C)sc1C)c1c(F)cc(Br)cc1F
",4.07834,0.814011828776,3.940770148362079
"Cc1cc(Br)cnc1S[C@@H](C)CC(=O)[O-]
",1.77312,0.798525414903,3.6769458051078914
"CC[C@@H]1CN(C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)C[C@H]1[NH+](C)C
",1.1144,0.871750787043,4.3357389458287345
"Cc1ccc(C[NH2+]C[C@H]2CC[NH+](C3CC3)C2)o1
",-0.28138,0.749349510253,5.650782981625081
"CS(=O)(=O)N1C[C@@H]2C[NH+](Cc3cccnc3N)C[C@]2(C(=O)[O-])C1
",-3.31,0.607599690727,5.115965695032331
"CC(C)n1cnn(C[NH+](CCC(F)(F)F)C2CCCC2)c1=S
",2.73239,0.804323549325,4.606119505029191
"COc1cc(C(=O)Nc2cn(C)nc2-c2ccccc2)ccc1Cl
",4.0014,0.752371391272,1.9699794103248591
"CCc1nn(C)cc1C(=O)NCC(=O)OC1CCCCC1
",1.5882,0.8441511135259999,2.495305158893707
"O=C(CSc1cccs1)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",1.6552,0.6684554681939999,3.4853622290518604
"Cc1ccc(/C=C/CC(=O)NCc2ccc(Cn3cncn3)cc2)cc1
",3.3545199999999995,0.700185231481,2.23073920606285
"CC(=O)c1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(N)n23)CCCC5)cc1
",3.9776,0.359049046538,2.6310938896254896
"Cn1c2c(cc(-c3ccccc3Cl)c1=O)CN(Cc1c[nH]nc1-c1ccccc1)CC2
",4.6541,0.489510293394,2.7703298574485498
"C[NH+](CC(=O)Nc1cccc2nsnc12)CC1CC1
",0.5545,0.855402276733,3.944649450341311
"COc1ccc(C[C@H]2CCCN2c2ncnc3c2cnn3C)cc1
",2.5834,0.7366689750650001,2.764600050733552
"O=C([O-])c1ccc(SC[C@H]2COc3ccccc32)o1
",1.9114,0.802353991886,3.5877145319263937
"COc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCC(=O)N3)cc1
",3.0034,0.912416293462,2.6112384065368652
"COC(=O)C[C@@H](NC(=O)c1cc[n+]([O-])cc1)c1ccc(C(C)C)cc1
",2.4776,0.496190778407,2.7969743739856323
"CSc1nnnn1-c1cccc(NC(=O)NCCC(C)C)c1
",2.5518,0.7975063079279999,2.2370384936631837
"CC(C)(C)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
",1.8286,0.856841047926,2.4923772684452423
"Cc1c(NC(=O)[C@@H](C)Cn2nc(-c3ccco3)ccc2=O)c(=O)n(-c2ccccc2)n1C
",2.57592,0.50215133659,3.019017121007603
"C[C@H]1CCn2c(nc3cc(C(=O)NCc4cccc(F)c4)ccc32)C1
",3.6877,0.7705132736849999,2.6546485378652327
"O=C(Cn1cnnn1)Nc1cccc(F)c1C(=O)[O-]
",-1.1856,0.783047451007,2.723751991420018
"Cc1nn(Cc2ccccc2Cl)c(C)c1CN1C[C@H](CO)OC[C@@H]1C
",2.78324,0.8817590278,3.2510380284258438
"C[NH+](Cc1ccc(C#N)cc1)Cc1nc(C2CC2)no1
",1.03358,0.892313164543,3.864098218537517
"O=C(c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21)N1CCCCC1
",5.0474,0.424062486395,3.427185214364706
"Cc1ccc(C(=O)NC[C@H]2CN(C)CCO2)c(F)c1
",1.19452,0.904376543281,2.590880896882192
"C=C(C)C[C@H]([NH2+]CCC)C(C)(C)[NH+]1CCCCC1
",1.142,0.644130021165,5.492408606801384
"Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])s1)C2
",0.8736200000000001,0.666275151371,4.268561358749242
"Cc1nn(-c2ccccc2)c(C)c1/C=N\n1c([S-])nnc1-c1ccc(Cl)cc1
",4.18904,0.360905377806,2.8434423523549714
"C[C@H]1CCC[NH+](CCCNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)C1
",2.5517,0.6644762554510001,3.955605491625058
"COC(=O)[C@H](N[C@@H](C)c1cc(C)sc1C)c1ccc(F)cc1
",4.06894,0.812679988754,3.0048504791062887
"O=C(NCc1nnc2n1CCC2)N[C@@H]1CCC[C@@H](C2CC2)C1
",1.9923,0.8979424872669999,3.232695575260136
"Cc1cc(CO)c(C)n1-c1ccccc1Cl
",3.23984,0.836066284416,2.062281692131549
"O=C(NCCNC(=O)C1CC1)Nc1ccccc1N1CCCC1=O
",1.4611,0.696702031682,2.066442306252462
"COc1nn(C)cc1C(=O)NCC[C@@H](O)c1cccs1
",1.3437,0.852292209095,2.945490844332774
"COc1ccc(CC(=O)N[C@H]2C[C@@H]2C)cc1OC
",1.7709,0.8711528236489999,2.5224049811924534
"CCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
",-0.4369,0.599012885292,4.388735650230422
"Cc1ccc(C)c(-c2nnc(NC(=O)COc3ccc(Cl)cc3Cl)o2)c1
",4.67774,0.652243643343,2.1689620500537554
"O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)CN1CCCC1=O
",0.982,0.8345587114309999,2.5243579038678265
"O=C(NC[C@@H](O)c1ccsc1)Nc1ccc(COc2ccccc2)cc1
",4.1822,0.562814531624,2.4362886332575115
"COc1ccc2nnc(CCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2n1
",3.4965,0.508597478077,2.1903156002542588
"CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2
",3.9101,0.615192828015,3.623945334805749
"C[C@@H](Cn1cncn1)NC(=O)N1CC=C(c2ccc(Cl)cc2)CC1
",2.8189,0.920201021746,2.942829520394328
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)NCc2nnc3n2CCC3)CC1
",-0.0338,0.761596159701,2.8416477370981963
"CC[NH2+][C@H](C)C[C@H](C)Sc1cc2ccccc2[nH]1
",3.0104,0.7634221260359999,4.3345000592236635
"CC(C)(C)c1ccc(=O)n(C[NH+]2CCC[C@@H]2c2ccccc2Cl)n1
",2.5717,0.925290976628,4.216297365634007
"COc1ccc2c(c1)[C@@H]([NH2+]Cc1cccc(NC(=O)N(C)C)c1)CCCO2
",2.766,0.845640940352,3.4639642974926463
"Cc1c(C(=O)N2C[C@@H]3C=C[C@H]2C3)sc2ncnc(NCC[NH+](C)C)c12
",0.95662,0.793124434205,5.162230788791439
"C[C@@H]1CCC[C@H](Nc2ncnc3nc(N)ccc23)[C@@H]1C
",2.8436,0.8716720605339999,3.4472976457321787
"Cc1cc(CS[C@H](C)C(=O)Nc2ccc(Cl)cc2)no1
",3.89682,0.879915129546,2.529366943233873
"O=Cc1n[nH]c2ccc(Oc3cccnc3)cc12
",2.5627,0.711512348971,2.4360906074142665
"c1cc(OCC2CC2)ccc1C[NH2+]C1CC1
",1.7012,0.7785605662559999,3.1000431241777626
"CC(C)[C@@H](C(=O)N[C@H](C)c1cccc(C#N)c1)c1ccccc1
",4.17528,0.865625574332,2.7556223275856744
"COCC[NH+](C)CC(=O)Nc1cc(C)c(Cl)cc1OC
",0.75662,0.794706929383,3.6424650201569495
"C[C@H]([NH2+][C@@H](C)c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(C)(C)C
",3.3644,0.833214767044,3.6107529299114
"CC[NH2+][C@@H](C)[C@@H](C)Cc1nc2ccccc2n1C
",1.7237,0.862914144711,3.867767932526832
"O=C(Cc1ccc(Br)cc1)N/N=C/C1=c2ccccc2=[NH+]C1
",-0.3417,0.5915524861020001,3.2212841744944485
"Cc1nc(N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc(-n2cccc2)n1
",1.18552,0.6784314531360001,2.4214867024214466
"CC1(C)C(=O)NCCN1C(=O)c1csc(C#CCO)c1
",0.4425,0.753648594777,3.1445594317550736
"Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
",4.6791,0.406125689694,2.6690803976248407
"CCc1ccc(C(=O)NCc2ccccc2Cn2cccn2)cc1[N+](=O)[O-]
",3.332,0.5048690637359999,2.2019123754244347
"COCCC1(C[NH2+][C@H]2CCC[C@@H]2c2ccc(F)cc2)CC1
",2.8419,0.8155758506730001,4.022913819274779
"Cc1cc(OC(C)C)ccc1NC(=O)N(C)C[C@H]1CCCO1
",3.42492,0.8878937206730001,2.5870004508047284
"CC1(C)CCSC[C@@]1(C(N)=O)N1CCC[NH2+]CC1
",-0.3573,0.747879358217,5.083137266142042
"Cc1cc(Cc2ccccc2C)cc([C@H]2CCCN(C(=O)Cc3ccncc3)C2)n1
",4.6329400000000005,0.600386623397,2.853658270766303
"O=C1[NH+]=c2ccccc2=C[C@@H]1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
",-0.153,0.7087081006129999,4.035543841401832
"CCCN(C(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1C
",3.94222,0.455924753421,2.5225792280779213
"O=S(=O)([O-])ON=C1c2ccccc2-c2ccccc21
",1.8962,0.408407179094,2.5950874050629777
"CC1=CC2=NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4F)c(Br)c3)C(=N)N2O1
",4.25777,0.394772778709,2.9011679887821473
"CC[C@@H](C)[C@@H](C)n1nnnc1N
",0.8624,0.739577869806,3.6656517602504466
"O=C(NCCNC(=O)c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
",3.1482,0.441925236559,2.324511661162079
"CCn1cc(NCc2cc(C(F)(F)F)nn2C)cn1
",2.2674,0.931136986704,2.645966399145818
"Cc1cc(=O)oc2cc(OCC[NH+]3CCc4nn(C)c(=O)cc4C3)ccc12
",0.21512,0.683082838277,4.018686175614523
"CC[NH+](CC)[C@H]1CCN(C(=O)C(=O)Nc2cc(C(=O)N(C)C)ccc2C)C1
",0.16092,0.738885325678,3.7049843541483183
"CCC(=O)Nc1nnc(-c2cc(OC)cc(OC)c2)o1
",2.1023,0.903840858845,2.1558624986881405
"Cc1ncc(C(=O)N[C@@H](C)c2ccco2)c(Br)c1Cl
",3.88992,0.8895703731039999,3.0461165114852964
"COc1ccc(CC2=N[C@@H](c3ccc(NC(=O)c4nc[nH]n4)cc3)OC2=O)cc1
",2.3047,0.623605267837,3.4901427177153086
"O=c1[nH]c([O-])nnc1Nn1cccc1
",-1.0848,0.6627145563710001,3.839389816461369
"CC(=O)c1ccccc1C(=O)N1CCC2(CC1)OC[C@H](C)O2
",2.2568,0.78817249119,3.2979223029956968
"O=S(=O)(NCCn1c(-c2ccncc2)nc2ccccc21)c1ccccc1
",3.0768,0.552600645653,2.073693439929551
"O=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCC[NH+]1CCCCCC1
",0.327,0.6872887613609999,3.4025531807729315
"CC(C)[C@H]1N=C(c2ccccc2)OC1=O
",2.0146,0.692969764411,2.995892233679319
"CCN1C[C@H](C(=O)N2C[C@@H](C)Sc3ccccc32)CC1=O
",2.3822,0.8425785599869999,3.228237326445573
"CCCCc1nc(CC(=O)c2ccccc2)cs1
",3.9111,0.71170376788,1.9344825857552284
"CC(C)c1s/c(=N/C(=O)CCC(=O)NC2CCCCCCC2)[nH]c1C(=O)[O-]
",1.9997,0.771635012712,3.250612731068792
"CCCn1nc(C)cc1NC(=O)Nc1ccc(OC)cc1
",3.25412,0.8726113415100001,1.959933059806353
"Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccoc3C)n2C)c(C)c1
",3.44076,0.624027780986,2.35403713046148
"CCS(=O)(=O)N1C[C@H]2CCC[C@](O)(c3cccnc3)[C@@H]2C1
",1.3508,0.924681208289,3.6921253815668456
"CN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1I
",1.79498,0.364286459097,2.5468419664559416
"Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(CC[NH+](C)C)C3=O
",3.09792,0.681067898082,3.5158839539790456
"Cc1cnc(C(=O)Nc2nc(-c3ccc(C)s3)cs2)cn1
",3.53074,0.7836819510359999,2.3850436204321688
"COC(=O)CC1(NC(=O)c2ccc(F)c(F)c2F)CC[NH+](C)CC1
",0.4441,0.628106934213,3.6307662951142787
"Cc1ccc(OCc2noc(C3CC3)n2)c(CC[NH3+])n1
",1.0138200000000002,0.86154930891,3.1274048642173486
"O=C(NC[C@H](O)c1ccco1)c1ccc(SC(F)F)cc1
",3.0577,0.795332430005,2.7254392598000283
"O=C1C[C@H](C(=O)Nc2nccs2)N2C(=N1)Nc1ccccc12
",1.6686,0.8877087233419999,3.057021620413808
"Cc1nn(C)cc1[C@H](C)NC(=O)NCCc1c[nH]c2cc(F)ccc12
",2.95182,0.659967794082,2.8586679334696274
"COC1CCN(C(=O)C(=O)Nc2ccc3nc(C)oc3c2)CC1
",1.71212,0.859137827942,2.4051385895418798
"CCCn1cc[nH+]c1C[C@@H](O)c1cnn(CC)c1
",1.2047,0.846332087696,4.234939311390912
"CC[C@H](Cc1ccc(C)cc1)NC(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1
",3.01782,0.8138916608769999,3.1202241227185916
"O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)N1CC[C@]2(O)CCCC[C@H]2C1
",3.4071,0.616064574067,3.187749260008289
"C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C(N)=O)CCCC5)no3)ccc2O1
",3.9565,0.637856037592,3.039231486484025
"O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N1CCSCC1
",2.7259,0.785045071768,2.548603984921764
"O=C(OC[C@@H]1CC(=O)N(C2CC2)C1)c1conc1-c1ccc(Cl)cc1
",3.1627,0.75490846706,3.0754557155467053
"CCC(CC)C(=O)N1CCC(NC(=O)N2CCOC[C@@H]2C2CC2)CC1
",2.234,0.828224394882,3.0644059554476506
"CC(C)CNC(=O)N1CCC[C@H](C(=O)NCC2CCC2)C1
",1.9803,0.8188187210760001,2.564080908858159
"CNC(=O)CC[NH2+]Cc1cnc2cnc(Br)cn12
",-0.3087,0.769961002733,4.014054340019064
"[NH3+][C@@H](CCS[C@@H]1CCO[C@@]2(CCOC2)C1)C(=O)[O-]
",-1.1918,0.7184940502949999,5.595605181736415
"N#Cc1cnn(C(=O)c2ccnc(OC3CCCCC3)c2)c1N
",2.13198,0.933576520177,2.6778327799668418
"Cn1c(COc2ccccc2)nnc1Sc1c(O)cc(N2CCOCC2)c2ccccc12
",4.2407,0.453905359016,2.5337517587625484
"COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(F)c1
",3.515,0.650494356574,2.959284396518433
"Cc1ccc2ncc(C(=O)NCc3ccccc3Cl)c(=O)n2c1
",2.58632,0.801877281957,2.091092909068509
"CCOc1ccc(C2=CCN(C(=O)[C@@H]([NH2+]C3CCOCC3)C(C)C)CC2)cc1
",2.468,0.781452817454,3.7016269617358666
"Cc1ccc2nc(CNC(=O)c3ccccc3[C@H]3CC[NH2+]C3)[nH]c2c1C
",2.1604400000000004,0.677449930111,3.6897947142291727
"O=C(N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O)c1ccc(Cl)cc1Cl
",3.7338,0.683060249595,2.805719696432794
"Cc1nc(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)cs1
",1.6490200000000002,0.926437717729,3.4710341744944486
"Cc1ccc([C@@H](CNC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)N2CCOCC2)o1
",2.9996400000000003,0.575421995162,2.8347474218137645
"N#Cc1c(N)nc2c(c1N)[C@H](C(C#N)C#N)c1ccccc1O2
",2.01864,0.822654635915,3.777368084277809
"COc1ccc(C)cc1C[C@]1(C(C)(C)C)CCC[NH2+]1
",2.6882200000000003,0.8864449396999999,3.8835132570474262
"CCc1ccc([C@H](CO)NC(=O)c2ccc(Br)nc2)cc1
",2.8699,0.8100842110330001,2.5354653354193246
"Cc1cc(C(=O)NCc2cc(-c3ccncc3)n(C)n2)ccc1[N+](=O)[O-]
",2.62872,0.560280668007,2.3470539362497504
"CCOC(=O)c1nc([S-])sc1N
",0.8078,0.578039305006,3.5350228114078366
"CCCc1cc(NCC[C@H]2CCCOC2)n2nccc2n1
",2.9104,0.880186703061,3.1495350288205106
"Cc1cc(OC(F)F)c(C(=O)NNC(=O)CCC(C)C)s1
",2.85512,0.786268536819,2.525146092959641
"COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
",3.2619,0.777185045606,3.5723475503589786
"O=C(CS[C@H]1Nc2ccccc2N1C1CCCCC1)C1=NC=CC1
",4.1955,0.837445378837,3.685243133847623
"CC(C)n1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C
",1.4759,0.653329940051,2.4681270447863835
"Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3ccc(F)c(F)c3)cc12
",3.71242,0.770711850514,2.7461813054316533
"Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)Cc2cccs2)c1
",3.10512,0.910015862728,2.5854957893877195
"C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(F)cc1
",2.0631,0.834670612896,2.5205356914814097
"O=C(c1cccc(F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1
",3.6472,0.747238492623,2.270283950003701
"O=C(CS[C@@H]1CCS(=O)(=O)C1)NCCc1ccc(F)cc1F
",1.5438,0.8541425815710001,2.88775707123348
"Cc1c(N)c2nsnc2c2nsnc12
",1.58662,0.5906299871440001,3.662010201076753
"COc1ccc(F)c(NC(=O)CSc2ccccc2Cl)c1
",4.2185,0.8031381904520001,1.7916530076551176
"C[C@H]1CC(C(=O)Oc2ccc(F)cc2Cl)C[C@@H](C)O1
",3.5881,0.6002902131769999,3.239144138617672
"COc1ccccc1-c1nc(CN2[C@@H](C)COC[C@@H]2C)cs1
",3.4279,0.847065740921,3.1451220175678287
"O=C([O-])COc1cc(-c2ccccc2)nc(Nc2ccccc2Br)n1
",2.7784,0.6821213256380001,2.5063685438689505
"N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1
",4.10407,0.779749651638,2.7825453018199884
"Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2ccccc2)C1=O
",4.88212,0.5054894780899999,2.2343766166990484
"COC([O-])=C([C@@H](SC(C)=O)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-]
",2.0747,0.455551151234,3.9037944907929014
"COC(=O)c1sccc1NC(=O)c1cccc(-n2cccc2)c1
",3.5777,0.727282745,2.159239772973832
"Cc1ccc(NC(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C(=O)C3=O)CC2)cc1F
",3.14052,0.70915262699,2.3620211942814926
"COc1ccc(-c2[nH]ncc2CNC(=O)c2cccc(N3CCOCC3)c2C)cc1
",3.16032,0.6482336585490001,2.2750830513058293
"NC(=O)NCc1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1
",3.2307,0.7981416578899999,1.8886271559090824
"Cc1sc2nc(CS[C@@H](C)C(=O)NCc3cccc(Cl)c3)[nH]c(=O)c2c1C
",4.19294,0.600612756645,2.855045648141996
"CCCN1CCO[C@@H](C(=O)[C@@H](C)CC)C1
",1.7124,0.701537461553,3.2497186459767318
"COc1ccc2c(c1OC)C(=O)O[C@H]2NNC(=O)c1ccccc1C
",2.1158200000000003,0.641850300487,2.8306176037992987
"Cn1cnn(-c2ccc(NC(=O)NCC(=O)NC(C)(C)C)cc2)c1=O
",0.6072,0.76712668036,2.457538114004697
"C[NH+](C)C1(CNC(=O)CS(=O)(=O)C2CCCC2)CCOCC1
",-0.8463,0.695452997395,3.763571024273768
"Nc1nc(Cl)nc2[nH]ccc12
",1.1935,0.588211151919,2.8132524454783714
"C[C@H]([NH2+][C@@H](CO)c1ccc(Cl)c(F)c1)c1cc(F)ccc1F
",3.1153,0.856871097913,3.8571250944909035
"CC[C@H]1CCC[C@H](NC(=O)NNc2ccccc2)C1
",3.2815,0.71617263583,2.7958937577517418
"CC[C@H](NCCc1nc(C)no1)c1ccc(Br)cc1
",3.42392,0.866305444545,2.689608424700287
"C[NH+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccc(F)cc1
",2.9107,0.825176122271,3.9924444557321497
"CC[C@H](C)C[C@H](CCl)c1ccccc1C
",4.75362,0.605401612478,3.0481017604232616
"C[C@@H]1CN(C(=O)NCc2cccs2)C[C@@H](C)S1
",2.7835,0.890644664206,3.283702742221627
"Cc1nc(CCNC(=O)Nc2ccc(COC(C)(C)C)cc2)cs1
",4.13082,0.7941414218880001,2.2093588659877224
"CC(C)CN(C(=O)CSc1nc2ccccc2c(=O)n1C)C1CC1
",2.6726,0.594195471915,2.2262971396543545
"C[C@H](C(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)c1ccsc1
",4.9764,0.7703412792100001,2.730224669086951
"CC[C@H](CSC)NC(=O)NC[C@H]1C[C@@H]1c1ccccc1
",3.2309,0.797176331497,3.3448409655702345
"CCc1ccc(CCOC(=O)c2cnc([C@H]3CCCO3)s2)cc1
",3.9565,0.7261662364210001,2.8697381366601267
"CCC(=O)[C@@H](C)CCC1CC1
",2.7918,0.591137178609,2.7976355027073048
"CC(C)Cc1nnc(NC(=O)Cn2cc(Br)ccc2=O)s1
",2.2995,0.8766042641060001,2.383772002395034
"COc1ccc(CNc2nc(C[NH+]3CCCCC3)nc3sc4c(c23)CCC4)cc1OC
",3.3781,0.579653700047,3.3691564508551446
"Cc1c(C[NH+](C)Cc2cccn2-c2ccc(Cl)cn2)cnn1C
",1.78252,0.7800218254989999,3.9286596486269207
"COc1cccc2c1OC[C@H](Cc1ccc(C(=O)N(C)C)cc1)C2
",3.1908,0.853685684888,2.6299062369003288
"COCCN1C(=O)C(=O)/C(=C(\C)Nc2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1
",4.1333199999999986,0.564261986329,2.6254703788956317
"CC(C)CN(C(=O)Cn1nc(-c2ccccc2F)ccc1=O)C1CC1
",2.6964,0.806708999773,2.3012044134341667
"N#Cc1ccc(Nc2ccc(OCC3CCOCC3)cc2)nc1
",3.5022800000000003,0.894606637127,2.219487510530396
"COc1cc(Cl)ccc1C(=O)NNC(=O)[C@H]1C[C@H]1c1ccc(F)cc1
",3.0524,0.811918471561,2.772004621832439
"O=c1c2oc3ccccc3c2ncn1[C@H]1C=CCCC1
",3.4239,0.6209262161720001,3.1743797528818516
"CCc1nn(C)c(OC)c1CNS(=O)(=O)N(C)CC
",0.2772,0.8007132260330001,2.925334174293747
"C[NH+](CCNC(=O)c1ccc(C[NH3+])o1)C1CCCC1
",-0.7914,0.660767794677,4.552864834956695
"O=C(Cn1nc(-c2ccccc2F)ccc1=O)c1ccc(Cl)s1
",3.6472,0.658367090008,2.2468301871750183
"CCN(Cc1ccccc1C)C(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1
",2.26382,0.7960139264730001,3.260529947662879
"CCOc1ccccc1OCC(=O)Oc1ccc2ccc(=O)oc2c1
",3.1761,0.384099595792,2.05802431309972
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)CN(C)Cc1ccc(C#N)cc1
",3.955880000000001,0.6439344473049999,2.7795753890326846
"O=C1NCC(=O)N2CCN(C(=O)c3csc4nc(-c5ccccc5)cn34)C[C@H]12
",0.8456,0.7078597557140001,3.1221242907956963
"O=C([O-])[C@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1
",0.77,0.8907108105930001,2.856513603152901
"C[C@@H](COc1ccc(F)c(F)c1)[NH2+][C@H]1CCN(CC(F)(F)F)C1=O
",1.4587,0.795314451596,4.070159748394757
"CCOC(=O)C(=O)NNC(=O)c1ccc2ccccc2c1
",1.1639,0.498960413429,1.910354441814176
"CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc4ccccc4c3)o2)cc1
",5.0193,0.417156745109,2.0165056455031247
"O=C(c1cccs1)N1CCc2[nH]c3ccccc3c2C1
",3.4279,0.714031566136,2.1524709453262485
"Cc1cc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)nc(C)n1
",4.27284,0.739573011518,2.4343260518016936
"CC[C@@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C)c1ccc(Br)cc1
",3.0417,0.868830429297,4.697734395666657
"O=C(CCCOc1ccccc1)Nc1ccc(I)cc1
",4.0889,0.582317923593,1.6335073073277755
"Cc1c(C(=O)N2CCC(O)CC2)cnn1-c1ccc(Br)cc1
",2.54012,0.889585944051,2.124587625176831
"CC(=O)N(C)c1ccc(OC(=O)c2cnc3ccc(C)cn23)cc1
",2.84462,0.545139452575,2.4297483034159657
"O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc[nH]1
",1.9329,0.826546330866,3.5370689164768976
"CC(C)Cn1cc(NC(=O)c2cccnc2[S-])cn1
",2.0922,0.871613477029,2.897521222189248
"O=C(N1CCN(c2cccc(O)c2)CC1)C1(O)CCCC1
",1.3459,0.872155625764,2.337625158893708
"C[C@@](O)(Cc1ccccc1)[C@@H]1CCOC2(CCC2)C1
",3.3294,0.886652331755,3.757122469696743
"O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(Cl)c2c(c1)OCCCO2
",3.9877,0.688258211945,2.425312944086542
"COc1ccccc1CCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1
",3.3404199999999995,0.411098161344,3.235468826016379
"CN(CC(=O)NCCN1CCOCC1)c1nnc(N2CCCC2=O)s1
",-0.4505,0.723682471253,2.640939697715103
"N#Cc1ccc(C(=O)COc2ccc(C#N)cc2Cl)cc1
",3.34506,0.7959673911310001,2.0080942071336043
"CC[NH2+][C@@H](c1cscc1Br)[C@@H]1CCCO1
",2.314,0.906195350771,4.815736788129531
"CS(=O)(=O)N1CCC[C@@H](Nc2cc(-c3ccccc3)nc3ncnn23)C1
",1.6272,0.7546483797750001,2.9291331757676358
"CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3nccnc3N)cc2Cl)c1
",2.6203,0.5452419720830001,2.204741502617708
"CNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)OCC2(C)C)cc1
",1.2342,0.917265396562,2.9815341204138064
"COc1cc(OC)c(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1OC
",4.2165,0.7081209323450001,2.0938332545453147
"CCC(CC)(C[NH3+])Nc1cc(C)c([N+](=O)[O-])cn1
",1.51082,0.598669629741,3.4348096567611446
"CC[C@H]1C[C@@H](C)CC[C@@H]1[NH2+]CCCc1cnn(C)c1
",2.1309,0.787769266664,4.506798675106824
"N#Cc1ccc(Nc2ccc(Cl)nn2)cc1
",2.74528,0.857290965937,2.100721050599168
"Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3cccc(F)c3)sc2c1
",2.84354,0.742536763852,3.0441102586944293
"CCc1noc([C@@H](C)Sc2nnc(-c3cccnc3)n2C)n1
",2.6758,0.6664050858780001,2.9830374171171026
"COc1ccc(N2C[C@H](C(=O)Nc3ccc4c5c(c(=O)[nH]c4c3)CCCC5)CC2=O)cc1
",3.4071,0.649047310779,2.7663014353888737
"O=C(COC(=O)c1cc(F)ccc1Cl)NCc1ccc(F)cc1F
",3.2305,0.8227647488519999,1.9275684683256813
"CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1
",3.6031,0.611747515516,3.743365470310106
"CC(C)(C(=O)[O-])n1cccc1
",-0.0269,0.614632906081,3.4093982142813153
"COc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)ccc1F
",2.7004,0.5111839476160001,1.9100079725713712
"O=C(c1ccc(Cl)cc1)[C@H]1CCc2cccnc21
",3.6477,0.748706392571,2.6280167217633448
"C#CCOc1ccc(C[NH2+]Cc2ccco2)cc1OC
",1.5638,0.7853207080769999,3.228908898839713
"C[NH+](C)[C@@H](CNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)C1CC1
",-0.8541,0.629860558766,3.983960933347012
"CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
",4.4981,0.384037145548,3.655946236544107
"CCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)C1CCCCC1)CC2
",3.0886,0.810141946911,3.1200495544625597
"COc1ccccc1-c1ccccc1C[C@@H]1C(=O)N(C)CCN1C(=O)CCn1nccc1C
",3.16912,0.551244209513,3.0396277497053665
"CCc1ccccc1NC(=O)[C@@H]1N=C(C)C(C(C)=O)=C1C
",2.9361,0.915465396688,3.0498948694891794
"CCOC(=O)[C@]1([NH3+])CCC[C@H]1CCn1cncn1
",0.0121,0.770562658176,4.133402321667103
"C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(C)cc1C
",3.14934,0.512673556341,3.252476715122757
"CCOC(=O)C(C)(C)NS(=O)(=O)c1cccc(F)c1
",1.4457,0.841058236031,2.165393558909134
"COc1ccc(NC(=O)[C@@]2(c3ccccc3)CC2(Cl)Cl)c(OC)c1
",4.1579,0.777530295588,2.744862448335951
"COc1ccc(N2C[C@H](NC(=O)Nc3ccccc3)CC2=O)cc1
",2.6222,0.904803078326,2.26766898527727
"COc1cc2c(cc1OC)C(=O)N(CC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)CN2
",-1.2609,0.541512969356,3.544419088217782
"COc1ccc2cc(C(=O)N(C)[C@H](C)c3cc(F)ccc3F)[nH]c2c1
",4.2879,0.735897441966,2.744055979336803
"C#CCN1CCN(C(=O)NC[C@H]2C[NH+]3CCN2CC3)CC1
",-2.4705,0.599217534507,5.022371833447607
"Cc1ccc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)c(Br)c1
",4.84892,0.664485396323,2.0466211930921765
"c1ccc([C@@H]2NN[C@@H](SCc3nc4ccccc4[nH]3)N2Cc2ccco2)cc1
",3.9815,0.445787564989,3.6398226885602174
"Cc1cccc([C@H](C)[S@@](=O)Cc2sccc2Br)c1
",4.82892,0.7431618392899999,3.517571009449909
"C[C@@H]1OCC[C@H]1c1nc2cc(C[NH3+])ccc2n1C1CC1
",2.0055,0.933594456518,4.01806263391016
"CC(C)[NH2+]Cc1cccn1C[C@H]1CSc2ccccc21
",2.8494,0.8905169502860001,3.977576160740505
"CCOC(=O)C(C)(C)NC(=O)c1cc(Br)cn1C
",1.8591,0.868067537008,2.4903113343388874
"Cc1ccc(CN(C)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1
",2.88502,0.857458424109,3.467410769503996
"Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccccc2F)C3)c1
",4.03172,0.475850838392,2.639434472833166
"Cc1ccc(-c2nc(C[NH+](C)CC(=O)NC(C)C)co2)cc1
",1.1893200000000002,0.852892195898,3.630396667702584
"COc1cc(NC(=O)c2[nH]nc(C3CC3)c2Cl)c(OC)cc1Cl
",3.8634,0.8256748639139999,2.5195639487980093
"O=C(NCCc1ncn[nH]1)N1CCOCC1
",-0.611,0.74862881335,2.3690362003892496
"Cc1cc(Br)c2c(c1)[C@H](N[C@@H]1CCN(C)C1=O)CCO2
",2.40142,0.899991998309,3.499265554673608
"O=C(c1cccc(NCc2ncc(-c3ccccc3)o2)c1)N1CCOCC1
",3.4261,0.7367424281380001,2.120773846453405
"Cc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
",4.5937199999999985,0.619001393816,2.0148976545527724
"C#C[C@H](C)OC(=O)[C@H](C)c1ccc(OC)c(OC)c1
",2.3722,0.6038247853750001,3.0626765631816064
"O=C(Cc1ccc(NC(=O)c2ccccc2)cc1)NCc1cccs1
",3.8593,0.6865368709659999,1.7214624058289054
"Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3ccccc3OC(F)F)CC2)c1
",5.00632,0.615635503215,2.4024423690530377
"COC(=O)CN(C(=O)c1cnc([C@@H]2CCCO2)s1)c1cccc(F)c1
",2.9535,0.7560834751919999,3.12827976755104
"O=C1C[C@@]2(CCS(=O)(=O)C2)[C@@H](c2ccccc2F)C(=O)N1
",0.7607,0.789588460539,4.156735537408991
"C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1
",3.0616,0.459062046613,3.1430940692495013
"C[NH2+][C@@H](c1cc(OC)c(OC)cc1Br)C1C(C)(C)C1(C)C
",3.3828,0.8598285955700001,3.70709797340281
"CS[C@@]1(NC#N)NCCC2=c3cc(F)ccc3=[NH+][C@H]21
",-1.86042,0.357916432499,5.395111706469692
"CC[S@@](=O)[C@H]1CCCC[C@@H]1Nc1ccc(F)cc1C#N
",3.18908,0.913949998188,3.671812596570813
"[NH3+][C@@H](c1ccoc1)[C@@H]1CCOC2(CCCCC2)C1
",2.6921,0.873216678971,4.651682033925146
"COc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1OC
",2.9726,0.482606466232,3.4490116942767215
"CCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
",1.1404,0.822324857456,1.692219507624568
"CS(=O)(=O)N1CCC[C@@H]1c1nc(C2CC2)nn1-c1ccc(Cl)cc1
",2.8946,0.8270924257979999,3.003210731396174
"COc1ccc(OC)c(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
",5.4164,0.467504765244,2.2202794894636604
"COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1
",2.76322,0.7488876810539999,1.9428979421591244
"O=C(c1cnc(Oc2ccccc2)cn1)N(CCO)CC1CC1
",2.1134,0.8503951271410001,2.29709291982698
"Cn1/c(=N/C(=O)c2ccccc2O)[nH]c2cc(Cl)ccc21
",2.6065,0.7230179430779999,2.713799813391752
"C[C@H](C#N)CNC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1
",3.63176,0.855667518185,2.5335532957238573
"COc1ccc(SCC(=O)N2CCS(=O)(=O)C[C@H]2c2ccc(C)o2)cc1
",2.68702,0.721649380942,3.06511527903423
"COc1ccccc1[C@H](CNC(=O)Nc1cccc(-c2nc(C)cs2)c1)[NH+]1CCCC1
",3.66862,0.5141421436399999,3.688648312983294
"CS[C@H](C)C(=O)Nc1nccn(C)c1=O
",0.4703,0.831766128453,2.9294196512617368
"Cc1ccnn1-c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1
",3.28632,0.731520326904,2.5201853640206298
"O=C(CCCNC(=O)c1ccccc1)Oc1ccc(F)cc1
",2.9413,0.50223971281,1.626642038505441
"COc1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1NC(=O)c1cccc(F)c1
",5.2189,0.544385446981,2.3258236194946544
"CCCn1nnc2cc(-c3noc(-c4ccc(OC)c(OC)c4)n3)ccc21
",3.5755,0.503252999732,2.270402884914944
"CC(C)CN1C(=O)C(=O)N(Cc2cccc(OCc3ccccc3)c2)C1=O
",3.2124,0.548925101487,2.0545692816760788
"C[C@@H]1OCC[C@@H]1NC(=O)Cc1ccc([N+](=O)[O-])cc1Br
",2.1934,0.673216510704,3.236796693534745
"CC[C@H](Cn1ccnc1)NC(=O)C1=NNC(=O)CC1
",0.0439,0.807959664477,3.2879673990592604
"CC(C)N1CCc2nc(N)c(C#N)c(-c3ccc(C#CCO)cc3)c2C1
",2.31278,0.8163591466240001,2.7655643682834725
"COc1cc(NCCNC(=O)[C@@H]2CCO[C@H]2C)cc(OC)c1
",1.6569,0.756061473239,3.1285123401484736
"O=C(C=C(C1CC1)C1CC1)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.9084,0.777153389723,3.443101147629008
"O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)N[C@H]1CCCC[C@H]1CO
",-0.0795,0.582725092534,4.584283341433131
"CN(CCc1cccs1)C(=O)N[C@@H]1CC(=O)N(CC(F)(F)F)C1
",2.0952,0.888707702853,3.1142076790580284
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCC4)cs3)CC2)c1
",3.72202,0.693820534833,2.3012993586258617
"O=[S@](Cc1ccn(-c2ccc(F)cc2)n1)c1ccccc1
",3.3192,0.727402152604,2.7348079776062573
"CC[C@H](OC(=O)[C@@]1(C)CCCO1)c1cccc([N+](=O)[O-])c1
",3.1582,0.466513196725,3.509775437311913
"CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(C#N)c1
",1.91418,0.660021844455,2.8389962934735458
"C=CCn1cc(C[NH2+][C@H](C)c2cccc(OC)c2)c(C)n1
",2.21072,0.7953206839779999,3.7141813719251915
"CC(=O)N1C(=O)/C(=C2/SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21
",3.3938,0.564231895573,2.4022046235331587
"CC[NH+](CC1CC1)[C@H]1Cc2ccc(OC)cc2[C@@H]1N
",0.9345,0.8399796217509999,4.501822284202133
"COCCSc1nnnn1CC[NH+](C)C
",-1.4439,0.48750704467,3.7582001517709487
"C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
",4.0057800000000015,0.8552077454510001,3.2248037013098747
"O=C(NNc1cccc(F)c1F)c1sc2ccccc2c1Cl
",4.5898,0.655450388883,2.208627079271123
"Cc1ccc(C(=O)NCc2cccnc2-n2ccnc2)s1
",2.5672200000000003,0.803269104228,2.3597376935721446
"CO[C@]1(C)C[C@H](NC(=O)N[C@@H]2CCCC[C@@H]2CO)C1(C)C
",2.0403,0.7471105465250001,4.09503123777192
"N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@H]1c1cccc2ccccc12
",4.5503800000000005,0.614615395761,2.737645008166833
"C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",3.4998,0.710732693143,3.2458924757350687
"c1ccc(CCNc2ncnc3c2cnn3-c2ccccn2)nc1
",2.2601,0.60919300813,2.3555885732207877
"Cc1cccnc1CCNC(=O)c1ccccc1N1CCC(=O)NC1=O
",1.80882,0.864431737314,2.379788325222496
"Cc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
",4.33124,0.7787483577399998,2.1176350279251985
"CC(C)CC(=O)Nc1ccc(NC(=O)C(=O)NCc2ccsc2)cc1
",2.9876,0.686045976835,2.0681395878249944
"C[C@H]1CN(C)c2ccccc2N(C(=O)CCn2ccccc2=O)C1
",2.3575,0.8709140492730001,2.9239272776243084
"CNC(=O)CCCn1ccc([C@@H](O)C2CC2)c1
",1.4577,0.793175777191,3.1522518131527137
"CC(C)Cc1ccc([C@@H](N)C(N)=O)cc1
",1.3702,0.7891912216120001,2.4084892666463524
"O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1)N1CCCCCC1
",4.2936,0.595832568753,2.6574112765233355
"CC[NH+](CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1
",4.8153,0.521684960084,4.15832268565542
"N#C[C@H]1OCCc2cc(F)ccc21
",1.96308,0.609820995882,3.1760600766454417
"O=C(NCc1ccnc(OCC(F)F)c1)N1CCC[C@H]2CCC[C@H]21
",3.1996,0.8828375197689999,3.27231373861858
"Cc1csc(C(C)(C)NC(=O)N[C@@H](C)c2cnn(C)c2)n1
",2.4805200000000003,0.910466849598,3.2396090395296664
"CC(C)CN(CC(C)C)C(=O)Nc1cc(Br)cn(C)c1=O
",3.2937,0.8631085390340001,2.481479144907693
"COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
",2.4835,0.454667174966,2.2137659826487432
"Cc1nc2cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)ccc2n1C1CCCC1
",1.61042,0.7972046930679999,2.6624482290444984
"Nc1ccc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)sc2c1
",4.9161,0.473924369169,2.1964855717904026
"C[C@H]1CN(C(=O)CCc2ccc([C@@H]3C[C@@H]3C)o2)C[C@H]1N1CCOCC1
",2.5147,0.820690278443,3.7755785011186056
"COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1
",4.98806,0.476992123631,3.6464863584741987
"CNC(=O)CCc1cc([C@H]2CCCN2S(C)(=O)=O)nc(C)n1
",0.56012,0.869844062933,3.1277402742599625
"CSc1ncc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)n1-c1ccc(F)cc1
",2.6701,0.7146728832800001,2.8584712993427037
"CCOC(=O)C(C#N)=C(C(F)(F)F)[C@]1(C)N(C)c2ccccc2C1(C)C
",4.11828,0.441381364332,3.6580217006545115
"Cc1noc(C)c1CCCNC(=O)Nc1ccc(OC(F)F)cc1
",3.64714,0.735211337238,2.177314319489444
"C[NH+](Cc1cc(Cl)ccc1OC[C@H]1CCCO1)C[C@@H]1CCOC1
",1.949,0.8277245848039999,4.168462103101872
"Cc1ccncc1NC(=O)N1CCO[C@@](C)(c2ccccc2)C1
",3.16952,0.913428840364,2.9099253613757115
"CC(C)C(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
",2.1169,0.860997836875,2.7017269803469848
"CC[NH2+]C[C@]1(C[NH+]2CCC(CC)(CC)C2)CCC[C@H](C)C1
",1.8612,0.7201953229629999,5.607010909598137
"CC1(C)CC(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C1
",1.8486,0.8549416474279999,2.234025414112752
"O=C(Nc1cccc(Cl)c1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
",4.7585,0.574570881096,2.25902294273406
"CCc1noc(CN(C)Cc2ccc(C(=O)OC)c(F)c2)n1
",2.1897,0.7643603619600001,2.2949912008185347
"CCOCCSc1ccccc1S(C)(=O)=O
",2.2187,0.5824202051190001,2.225339034788892
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2Cl)cc1
",3.7814,0.611152739487,3.06399341800302
"NC(=O)[C@@H]1COCCN1C(=O)[C@@H]1SCCc2sccc21
",0.7912,0.890556945975,3.8157776136672457
"O=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1ccccc1
",3.78719,0.7006104436120001,2.044240593950453
"Cc1cc(C)c(NC(=O)CO/N=C(\N)c2ccc(N(C)C)cc2)c(C)c1
",2.95346,0.470324947126,2.2675644840465417
"CNC(=O)COC(=O)[C@H](C)Sc1ccccc1Cl
",2.1098,0.668229216626,2.534779721401069
"Cc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)c(C[NH+](C)C)c1
",2.51222,0.676929542562,3.0175320003160806
"O=C(CCNC(=O)N[C@@H]1CCCC[C@@H]1CO)NC1CCCC1
",1.2856,0.602380311346,2.9289417977876084
"CCN(C(=O)[C@@H]1CCCO1)c1ccc(C[NH3+])cc1
",0.9604,0.876345547175,3.3041764154633086
"CCc1c(C[NH3+])cnn1CCC(C)C
",1.2335,0.765242466037,3.3550943508743245
"COc1cccc(CCCNC(=O)c2ccc(C(F)(F)F)nc2[O-])c1
",2.5452,0.8086991648,2.51258702212982
"C[C@@H](NC(=O)c1cccc(Cl)c1Cl)/C([O-])=N/c1ncn[nH]1
",1.3203,0.659555627791,3.4822766648263284
"Cc1[nH]nc(C(=O)NC[C@H](C)Sc2ccc(Br)cc2)c1[N+](=O)[O-]
",3.29942,0.433412331069,3.1042977889481382
"Cc1cccc([C@@H](C)[S@](=O)c2nnc(NCC(F)(F)F)s2)c1
",3.68952,0.869839171033,3.714013556029367
"CC1=CC(=O)[C@@H](C(=O)N(C)CC2=C(C)N=N[C@@H]2C)[C@H](Cc2ccccc2C)N1Cc1ccccn1
",4.4927199999999985,0.533231665331,4.322208901645313
"CC[C@@H](C)CN(CC)c1nc(-c2ccccc2)c(C[NH3+])s1
",3.4244,0.833996407648,3.3711300029551783
"CC(=O)c1ccc(N2CCO[C@H]3CCCC[C@@H]32)cc1O
",2.7426,0.838771233413,3.125097451723926
"COC[C@H](C)OC(=O)c1c(N)n(-c2cccc(C)c2C)c2nc3ccccc3nc12
",3.96444,0.488791416844,2.9469529278333737
"CC(C)(C)SCC(=O)Nc1c(C#N)c2c(n1C[C@H]1CCCO1)CCCC2
",3.88778,0.820142406758,3.275140568812948
"O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1cccc(-c2nccs2)c1
",3.7123,0.688241272608,2.280363936521565
"Cc1cccc([C@@H](C(=O)NCCc2nc(C)cc(C(F)(F)F)n2)N(C)C)c1
",3.07384,0.8268401123129999,2.953240623905959
"Cc1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)n1C1CCCCC1
",3.27694,0.823603399499,3.4406238771418867
"CC(C)[NH+](C)CCNC(=O)[C@H]1CCC[NH2+][C@H]1C
",-1.6124,0.566736559678,5.648153325685962
"CCCN(C)[C@@H](C[NH3+])c1ccc(OC)c2ccccc12
",2.4732,0.877396714077,3.1213023827943127
"CNC(=O)[C@@H](C)CN(C)C(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",0.7416,0.8574494805670001,3.229849646189272
"C#CC[C@H](C)OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
",3.1710000000000003,0.449954146302,2.9098486826169503
"CCOc1ccc(F)c(C(=O)NCc2cccc(OC(F)F)c2)c1F
",3.8949,0.739905353191,2.1549509017284816
"C[C@@H](O)C[C@@H](C)CNC(=O)Nc1cc(CS(C)(=O)=O)ccc1Cl
",2.4131,0.693728549488,3.095294549370037
"CC(C)[C@@H](NC(=O)Nc1ccc(CC#N)cc1)c1nc(C2CC2)no1
",3.53188,0.818000140457,2.938069691711385
"COC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",0.5385,0.7855040677480001,4.577321716621565
"Cc1nc(N2CCN(C(=O)C[C@H](O)c3ccccc3)CC2)sc1C
",2.5322400000000003,0.923579267841,2.6602476396152586
"CS(=O)(=O)c1nccn1Cc1nc2cc(C(F)(F)F)ccc2o1
",2.4949,0.7279564046410001,2.739926586160648
"O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(C(=O)NC2CC2)c1
",3.6143,0.538843414121,1.8088293734381795
"COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3cc(C(C)C)no3)on2)c1
",4.4389,0.621851378163,3.013194461735868
"COCC1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1
",4.3024,0.7065877179790001,2.8634030385534963
"CC1CCN(C(=O)Nc2ccccc2CN2CCc3ccccc32)CC1
",4.5131,0.8459296873190001,2.0855021615284386
"N#CC1=CN2[C@@H](C(=O)C3CC3)[C@@H](c3ccc(Br)cc3)C(C#N)(C#N)[C@H]2C=C1
",3.57544,0.7288062475499999,4.327463180599817
"CC(=O)N[C@@H](C(=O)O[C@H](C)c1nc(C)no1)C1CCCC1
",1.6771200000000002,0.8371852419920001,3.3500839253755736
"C[C@H](C(=O)OCc1cnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccsc1
",4.1582,0.35846352613300003,3.0801419560667487
"C[C@H]1CCC2=[NH+][C@H](c3cc(F)c(F)c(F)c3)C(=[NH2+])N2C1
",-0.4728,0.698420141208,4.792986064164117
"CCc1cc(C[C@H]([NH2+]C)[C@@H]2C[NH+](C)CCN2C)n(C)n1
",-2.0845,0.6904567360799999,5.582907391775608
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)COCC2
",2.6262,0.869599930593,2.7729410785292856
"O=C([O-])[C@@H](Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O
",-0.8602,0.817817809667,3.981142450050667
"Cn1cc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1=O
",2.7982,0.862743488052,3.2334292242010982
"CC[NH+]1CCC(CCNC(=O)N2Cc3ccccc3N(C)C[C@H]2C)CC1
",1.7414,0.866226031673,4.007288069738529
"Nc1ccccc1OCCS(=O)(=O)c1ccccc1Br
",2.884,0.830139742065,2.055569366820009
"CO[C@H](C)/C(N)=N/O[C@@H](C)C(=O)Nc1ccc(Br)c(C)c1
",2.40822,0.464670616846,3.2932043687253287
"CCC[NH+]1CCC([C@@H](C)[NH2+][C@@H](C)c2ccccc2C)CC1
",1.71282,0.802141376312,5.098528851869303
"C[C@@H]1C[C@@H]([NH2+]C[C@]2(O)CCc3ccccc32)CN1C
",0.4764,0.847572785597,4.527385854594003
"[NH3+][C@H]1CCCCC[C@H]1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",1.8632,0.508821681184,3.4250107158265037
"Cc1c([C@H](C)[NH2+]C2CCCCC2)cnn1C
",1.68562,0.836145902909,4.040202315498458
"CCOC[C@@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
",1.3317,0.827532971076,3.0569954675678663
"CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1OC)C(=O)Nc1ccc(C)cc1
",4.68082,0.5320450921509999,2.8732407057690215
"O=C(OCC1CC[NH2+]CC1)C1CCCC1
",0.6932,0.711845163075,3.542516335587133
"CN(CCC1CC[NH2+]CC1)C(=O)N[C@H]1CCOC1
",-0.2198,0.7547948009309999,4.206518201053284
"CCN1CCc2nc[nH]c2C12CC[NH+](Cc1cccc(-n3cccn3)c1)CC2
",1.5476,0.732091835424,4.4866001429221525
"Cc1c([C@@H](O)Cc2ccc(Cl)s2)cnn1C
",2.71952,0.912687778841,3.0162791686453123
"O=C(N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)c1cnc2ccc(Br)cn2c1=O
",3.5457,0.813253686865,3.364997762630745
"C[C@H]1C[C@H](NC(=O)NCC2(O)CCCCC2)C(=O)N1c1ccccc1
",2.1748,0.784667091535,3.243689983231602
"CCSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2
",3.96288,0.7454493469410001,2.750619357725702
"CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
",2.90462,0.7506367839120001,2.031223895880201
"CC(=O)N1CCN(Cc2cc(NCCc3c[nH]c4cc(F)ccc34)cc[nH+]2)CC1
",2.4398,0.6725139632089999,3.167243492949797
"C=C(C)CN(CC)c1ccc(C(=O)NC)n[nH+]1
",0.6577,0.776331643472,3.82651842130544
"C[C@H]1C[C@H]([NH+]2CCC3(C2)OCCO3)CC(C)(C)C1
",1.2329,0.769594062183,5.608169887618768
"Nc1ccc(CC(=O)OC[C@H]2CSc3ccccc32)cc1
",3.244,0.684222041188,2.8266669939997
"CC[C@H](CSC)N(C)C(=O)c1cccnc1Br
",3.0577,0.7736170777339999,3.2735957397164364
"CC(=O)N[C@@H](CC(=O)Nc1cccc(Cl)c1Cl)c1c(F)cccc1F
",4.4776,0.7606423857019999,2.6843450310779016
"CCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@H]1c1ccccc1
",2.2678,0.636687555453,2.772106978433936
"N#CCCN(C(=O)[C@@H]1C[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2
",2.90318,0.822628587334,3.2979955587516137
"N#CC1=C(SCc2ccccc2)NC(=O)C[C@H]1c1ccc(Cl)cc1Cl
",5.26548,0.7478332843459999,2.8059588574751992
"O=C(c1cc2c(F)cccc2[nH]1)N1CC[NH+]2CCCC[C@H]2C1
",1.2002,0.826387500186,4.322452786798596
"CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(S(N)(=O)=O)o1
",1.8006,0.852043259525,2.360865230025521
"CCC(=O)Nc1cccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)c1
",2.1449,0.757841043304,3.240150104848276
"COc1cccc(C[NH+](C)CC(=O)Nc2cc(C)nn2-c2ccccc2)c1
",1.84272,0.6761906396610001,3.309520341448688
"CCCCC[C@H](C)NC(=O)NCc1nc2ccccc2s1
",4.0643,0.729937549181,2.5088674605822985
"COc1ccc([C@H](NC(=O)CN2CCCC2=O)c2nccn2C)cc1
",1.2567,0.867367583954,2.674892335265016
"C[C@H](NC(=O)N1CCC[C@@H](CCO)C1)c1ccc(N2CCCC2=O)cc1
",2.6784,0.845425946432,2.976835842152424
"C=CCCC[NH+](C)CC(=O)N1CCCCCC1
",0.8699,0.54814731808,3.878738883529145
"Cc1cccc(CNC(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])c1
",-2.13248,0.588875082072,3.904330689281148
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)c1ccncc1
",3.77922,0.735505419065,2.52760826159221
"COc1ccc(NC(=O)CCOc2cccc(C=O)c2)cc1
",2.9153,0.7915395428569999,1.7568398407032395
"CCOc1cc(F)ccc1NC(=O)CC1(C(=O)[O-])CCCCC1
",2.2534,0.873056617451,2.5819404941276805
"CC(C)c1nc(C[NH+]2CCn3c(nn(C)c3=O)C2)cs1
",-0.2396,0.878600102969,4.619663921255851
"COC(=O)[C@]1(C)C[C@H](C(=O)N2CCCC2)[C@H](c2ccccc2C)[NH+]1C
",1.1248200000000002,0.8464822053550001,4.2473842856586215
"COc1ccc2c(c1)=C1CCN[C@H]([C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N(C)[C@H]3O)[C@H]1[NH+]=2
",-1.0232,0.578303978,4.675627902245809
"N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@H](O)c1ccccc1
",2.39008,0.715068238872,2.594390351052045
"CC(C)[C@@H](NC(=O)Nc1ccc([S@@](C)=O)cc1)c1ccccc1
",3.9428,0.842500867946,2.813388914124136
"COc1ccc(C(=O)N2CCC[C@@H](C(C)C)CC2)c(OC)c1OC
",3.6107,0.803641659507,2.5213834273569304
"O=C(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)N[C@H]1CCS(=O)(=O)C1
",0.8747,0.614718206815,2.7627153004688747
"CS(=O)(=O)N1CCCC[C@H]1C(=O)OC1CCN(CC(F)(F)F)CC1
",1.3704,0.705119008759,2.9795507861519805
"CCCCN(CCO)C(=O)Nc1cnc(-c2ccccc2)s1
",3.4364,0.804293816382,2.385140939604339
"Cc1nn(Cc2ccccc2)c(Cl)c1COC(=O)c1cccc(O)c1
",3.95582,0.678688059639,2.086909957736772
"CC(C)([C@H](O)c1c(F)cccc1F)[NH+]1CCCCCC1
",2.2357,0.876134844414,4.118438726450656
"Cc1n[nH]c(-c2ccc(NCc3cccc(C(N)=O)c3)cc2)n1
",2.49112,0.673677504066,2.2808719408060014
"CN(C)c1ccc(CN2CCc3nc(N4CCOCC4)ncc3C2)cc1
",1.9375,0.841844772123,2.345017343714673
"Cc1ccc(S(=O)(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
",3.35782,0.521368983831,2.2529974983651577
"Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)o1
",4.5125199999999985,0.847709903868,2.0225132312888743
"Cn1cnnc1[C@@H]1CCCN(C(=O)c2cc(Br)c[nH]2)C1
",1.9255,0.915190823816,3.1064828339221333
"Cc1cc(C(=O)NN2CCOCC2)c(C)o1
",0.87344,0.822148419338,2.4170069368867932
"COc1ccccc1-c1nnc(SC[C@H]2CCCCO2)n1-c1ccccc1
",4.6041,0.558173645546,2.574818648141996
"CCn1cc[nH+]c1C[C@]1([NH3+])CCC[C@H](C)[C@@H]1C
",1.3014,0.833015323406,5.534636062468143
"O=C(c1cc(Cl)ccn1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.6056,0.6283335241219999,2.04425791711219
"O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccc(O)cc2)CC1
",3.2383,0.6885421123819999,2.1299359441835435
"CN(C)c1ccc(NC(=O)N2Cc3ccccc3C2)c(C(F)(F)F)c1
",4.3191,0.8400563055429999,2.2269047478823296
"COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)CC1
",3.8686,0.47605943767,2.2840917336572275
"Cc1ccc(Cn2nccc2NC(=O)c2cnc([C@@H]3CCCO3)s2)o1
",3.39312,0.740924200445,3.25447991299695
"CCOc1cccc2cc(C(=O)/N=c3\sc4cc5c(cc4n3CC(=O)OC)OCCO5)oc12
",3.533,0.403407606321,2.776149061592452
"C[C@@H](C(=O)[O-])[C@@H](C)n1c(CC#N)nc2ccccc21
",1.04938,0.829426998799,3.6937928701777785
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N(C)Cc2ccccc2O)C1
",2.6134,0.864347873392,3.6021151455817817
"CC[C@H](CSC)NC(=O)NCc1ccccc1
",2.6274,0.8142915034999999,2.4946369604522243
"C[C@]1([C@H]([NH3+])c2ccc(Cl)cc2Cl)CCCO1
",2.8455,0.866481430271,3.9820079748902426
"CC(C)c1ocnc1C[S@](=O)Cc1nc(C(F)(F)F)cs1
",3.7222,0.8099595648260001,3.9317782702988975
"COCCn1c(SCC(=O)C(C)(C)C)nc2ccccc2c1=O
",2.7502,0.597131550698,2.171504608138669
"CCOc1ccc(C(=O)NNC(=O)N[C@H]2CCC[C@H](C)C2)cc1
",2.608,0.7442615485070001,2.7167086108696985
"COC(=O)[C@H](NC(=O)Cc1ccc(C)c(O)c1)C(C)(C)C
",1.94702,0.8366755056309999,2.6619511668760047
"CC[C@@H](CS)COc1ccc(Cl)cc1Cl
",4.3282,0.747058217669,2.6968301859709296
"CCCn1nnnc1CNc1ccccc1Cl
",2.3486,0.887266656621,2.1085541799567253
"CN(CCC#N)C(=O)CCN1CCN(c2cccc[nH+]2)CC1
",0.38488,0.778835605846,3.337391489054889
"Cc1nc2ccccn2c1C(=O)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21
",3.25392,0.547196976245,2.9505470869346815
"Cc1ccc(N2C[C@H](C(=O)Nc3ncnn3C)CCC2=O)cc1C
",1.81364,0.938686762203,2.934988458147036
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCOC[C@@H]1CCCO1
",-0.9459,0.636035595345,4.761549957158106
"CC[C@H](C)C1(O)CCC(C(C)(C)CC)CC1
",4.39,0.7214738582879999,3.4094603374764816
"CC(C)Cc1noc(C2(c3ccc(F)cc3)CCOCC2)n1
",3.5037,0.8474992183319999,2.6702662143296134
"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]CC(C)(C)C[NH+](C)C
",-1.7751,0.5032649311399999,6.670433469646378
"CC(C)(C)OC(=O)C1CCC(NC(=O)COc2ccccc2Cl)CC1
",3.7355,0.781967380958,2.07332481477196
"COc1cccc(C2=Nc3c(C#N)cnn3[C@@H]2NC2CCCCCC2)c1OC
",3.71738,0.778009667412,3.454749931821338
"CCC1=NN[C@H](N/N=C/[C@@H]2C=NN=C2c2ccc(F)cc2)N1N
",0.5918,0.428069304601,4.729595776012247
"CC[NH+](CC)[C@@H](C)CNC(=O)Nc1cnn(-c2ccccc2F)c1
",1.4461,0.7247723060019999,3.666119112567241
"CNC(=O)[C@H](C)Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",2.448,0.658867989289,2.6958003299718296
"COc1ccccc1N1C[C@@H](C)N(C(=O)Cc2sc(C)nc2C)CC1=O
",2.57494,0.824442829266,2.9681152526907115
"Cc1nn(C)cc1[C@H](C)NC(=O)C[NH+](C)Cc1ccccc1
",0.62062,0.836935151488,3.869208020089896
"COCC[n+]1c(N)c(C(=O)Nc2nccs2)cc2c(=O)n3ccccc3nc21
",1.0726,0.38965250718,2.9765540831242014
"NC(=O)c1ccc(N2CCN(C(=O)CCCn3ccnn3)CC2)cc1
",0.506,0.841187207165,2.2561070054074115
"N#C[C@@H](CCCCl)c1ccccc1
",3.3127800000000005,0.661579940339,2.697394795980159
"C[C@@H](CNC(=O)CSc1nnnn1C)[NH+]1CCc2sccc2C1
",-0.4904,0.71247249966,4.389259412375884
"C[C@H](C[C@H]1CCC[NH2+]1)Nc1ccc(Cl)cc1[N+](=O)[O-]
",2.1645,0.6449657917880001,4.1884092875050065
"Cc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(C)C3=O)cc1C
",-0.15896,0.687324611877,3.944198454253192
"CCC(CC)CN(CC)C(=O)c1cccnc1N1CCCCC1
",3.9702,0.736851169645,2.3159800096602225
"CCOc1c(OC)cccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccc(OC(C)C)cc1)C2
",4.8854,0.623653032755,3.2436605494516466
"C[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)C1CC1
",1.9255,0.926256365877,3.0374839471636563
"CS[C@@H](C)c1cccc(NC(=O)N(C)[C@H](C)c2ccccn2)c1
",4.7305,0.824082607994,3.1345093468164418
"COC(=O)c1ccc2c([O-])n(Cc3ccccc3)c(=S)nc2c1
",2.67429,0.5447622400559999,2.495839417944248
"CC1CCN(C(=O)c2ccccc2NCC(=O)N2[C@@H](C)CCC[C@H]2C)CC1
",3.7601,0.8509755568680001,2.9508529623000648
"CCOc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](C)CC1
",-0.4657,0.725861989998,3.4591413464534053
"CCn1nc(C)c(CNC(=O)NCCc2ccc(C)nc2)c1C
",2.26516,0.860514816353,2.2850291960507576
"CC(C)C[C@H]1CC[NH+](CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1
",1.23088,0.789962569879,4.261126358485406
"Cc1ccn2ncc(C(=O)N3CCN([C@H]4CCC[C@@H]4O)CC3)c2n1
",0.70892,0.893508885871,3.2382441734011893
"COc1cc(CO)c([N+](=O)[O-])cc1OCC#N
",0.99808,0.613965789171,2.349564240703433
"COC[C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O
",0.7275,0.616092744605,3.3312183534507853
"Cc1ccc(C(=O)NNC(=O)NCCCc2c[nH]c3ccccc23)o1
",2.64612,0.422803419527,2.252441620792027
"CC1(C)CC[C@@](C[NH3+])(CCc2ccc([N+](=O)[O-])cc2)[C@H]1O
",1.9366,0.645386875837,3.9459353982221472
"CNC(=O)c1cccc(CCNC(=O)c2cccc3cc[nH]c23)c1
",2.5,0.67453053595,2.0875491919498845
"CN(C)C(=O)Nc1cccc(CNC(=O)N[C@@H]2CCC[NH+](C)C2)c1
",0.2564,0.652555602672,3.851967859319424
"Cc1ccn(-c2ccnc(N)c2)n1
",1.15792,0.714203885643,2.44041355458263
"CCc1cc(NCCCn2cc[nH+]c2C)n2nc(C)c(C)c2n1
",2.33476,0.711416145948,3.6253809564057855
"C=Cc1ccc(OCC(F)(F)F)cc1
",3.2707,0.7182608557600001,2.030363581643554
"CCCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)ccc21
",3.53482,0.468158080731,4.413985485109178
"Cc1noc(C)c1C[C@H](C)Nc1ncc(C(F)(F)F)cc1Cl
",4.40174,0.862126664833,3.0180879665676548
"CCC(=O)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccccc1
",4.4795,0.662524474867,2.2625570054074124
"CCc1nsc(N2CCCN(c3cncc(OCC(C)C)n3)CC2)n1
",2.642,0.779644938033,2.7519050823304902
"C/[NH+]=C(/NC[C@H]1C[C@@H]1c1ccccc1)N[C@@H]1CC[C@H](SC)C1
",1.3198,0.572558041145,4.432326776652014
"CC(C)(CNS(=O)(=O)CCN1CC[NH2+]CC1)S(C)(=O)=O
",-2.392,0.574859602891,4.013873124854428
"CCn1c2ccccc2c2cc(NC(=O)C(=O)N[C@H](C)CSC)ccc21
",3.6206,0.658026062266,2.7651905161259065
"CC(C)(C)NC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
",4.9496,0.421727759411,3.4400608069496865
"CCCNC(=O)C(=O)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1
",1.4649,0.8168824230889999,2.6631135482418955
"COc1ccccc1[C@H](C)N(C)C(=O)C=C1CCSCC1
",3.668,0.773592473553,3.286757643111633
"CCC1(CO)CC[NH+](Cc2cn(-c3ccccc3)nc2C)CC1
",1.74812,0.889447401956,3.6223502624843236
"Cc1cccnc1C[C@@H](Cl)CCC1CCCC1
",4.51032,0.671306257712,2.8391159635919396
"C[C@@H]1OCC[C@H]1C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1
",1.0442,0.900166667489,3.369379290458045
"CC(C)S(=O)(=O)c1ccccc1C(=O)NNC(=O)c1cc(Br)c[nH]1
",2.0341,0.668870764716,2.4260401412681247
"COc1ccc([C@@H]2CC[NH2+]C[C@@H]2c2ccccc2)cc1C
",2.83812,0.913671681912,3.6291915872445153
"COc1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1
",3.2448,0.780107137805,1.9059144241842765
"[NH3+][C@H]1C[C@@H]1NC(=O)c1ccc(F)c(F)c1F
",0.2165,0.7199404851510001,3.602130652212919
"C=CCOc1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
",3.70112,0.48120889974,2.3245671729283544
"O=C(CC[C@H]1CCCO1)NNC(=O)c1ccccc1Br
",2.1693,0.8278369188410001,2.505258542424155
"Cc1cn2c3c(=O)n(CC[NH+]4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Cl)cc1
",1.16922,0.522992271754,3.594227479826173
"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(C(=O)NC)cc1
",2.0697,0.7414254209550001,2.786107468963511
"Cc1nsnc1Cn1nnc(C(=O)Nc2cccc(C(N)=O)c2)c1C
",1.14594,0.7134499289,2.5906103570557626
"CC[C@H](Oc1ccccc1F)C(=O)N(CC)Cc1ccccn1
",3.4268,0.769589540698,2.6289147965559145
"CCOc1ccccc1C(=O)NCC(=O)N[C@H](C)c1c(C)noc1C
",2.29734,0.804333714295,2.6543148422130582
"OC12CC[N+](c3ccccc3)(CC1)CC2
",1.9225,0.697015518808,4.290316744219953
"COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1
",1.4934,0.774671353045,3.4893190219214807
"Cc1cc(N2CCCC[C@@H]2CO)nc(-c2ccccn2)n1
",2.19822,0.938616708265,2.765289944819372
"COc1cccc2sc(NC(=O)CCc3ccco3)nc12
",3.4692,0.766519007357,2.089935171504049
"Cn1nnc2cc(C(=O)N3CCCCCC3)ccc21
",1.9845,0.7897748316859999,2.05094628618186
"CO[C@@H](C)CN(C)C(=O)c1oc2cc(C)ccc2c1C
",3.15654,0.848516153542,2.869831686823616
"CSCCCNC(=O)Cc1c2c(n(C(C)C)c1C)CC(C)(C)CC2=O
",3.94432,0.720253874288,2.88591185615368
"Cc1cc(F)cc(NCc2ccc(/C(N)=N/O)cc2)c1
",2.84072,0.344573551902,2.072933927259569
"CC[C@H]1CCCC[C@H]1NC(=O)Cn1c([S-])nnc1-c1ccc(C)cc1
",3.24432,0.821376709894,3.4611058012164357
"CCc1ccc(C[C@@H]([NH3+])CC(C)(C)C)nc1
",2.2332,0.8340221061409999,3.5303384872337027
"C[C@H](C[NH3+])Cc1nccs1
",0.5636,0.6973320940700001,4.241301009023443
"CCOC(=O)c1ccc(NC(=O)c2c([O-])c3sccc3[nH]c2=O)cc1
",2.0922,0.6975046636059999,2.566411236176643
"O=C(NCCS(=O)(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2
",1.4038,0.7653915105619999,2.112703501937673
"CC(=O)c1ccnc(N2CCC(C(N)=O)CC2)c1
",0.9859,0.819414161094,2.0644292721457607
"NN1C(SCC(=O)Nc2ccc(Cl)cc2)=NN[C@@H]1[C@@H]1N=NC2=C1CCC2
",2.6601,0.681120557095,4.01036168830627
"Cc1ccc2c(c1)=C(CCNC(=O)[C@H]1Cc3cc(Cl)cc(Cl)c3OC1=O)[C@@H](C)[NH+]=2
",0.8390200000000001,0.4344206593,4.349719992158706
"CCC1([C@H]([NH2+]C)c2ccc(Cl)cc2)CCCC1
",3.5447,0.8242685108750001,3.677063883529146
"COc1cc(OC)cc(C(=O)C[C@H](C)CC(=O)[O-])c1
",1.0527,0.698126404694,3.0078850461180835
"COC(=O)c1ccc(CNc2ccc(OC)c(-n3nnnc3C)c2)o1
",1.97102,0.6811529382089999,2.390446902482168
"O=C(OCc1ccccc1)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1
",4.6446,0.6953249254449999,2.0174096781217368
"CC(C)Sc1ccccc1C(=O)NCCCn1ccc2ccccc21
",4.9619,0.461105686365,2.141830082330488
"CCOC(=O)NNC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
",3.7459,0.605282039215,2.081389697715103
"CCc1ccccc1NC(=O)CN1C(=O)C(C)(C)c2cc(C)ccc21
",3.82032,0.8940654791600001,2.0848131090863418
"COc1ccc([C@@H](CNc2nn3cnnc3c3ccccc23)[NH+]2CCCC2)cc1
",2.1180000000000003,0.530761964481,3.9258282786659855
"COCCN(C)c1cncc(C[NH2+]C2CC2)n1
",-0.215,0.736115569091,3.75690023568671
"COc1cc(CNC(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)cc(OC)c1
",4.4115199999999986,0.366935005743,2.3789665243277884
"CCN[C@@]1(C(=O)OC)CC[C@@H]([NH+](CC)C2CCCCC2)C1
",1.2977,0.7345849827590001,4.775556411553809
"CCc1ccccc1N1C[C@H](C(=O)N[C@H](C#N)C(C)(C)C)CC1=O
",2.65638,0.920328433895,3.2485268489864736
"COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1OC
",4.7914,0.505583306818,2.170880962384184
"COc1ccccc1CN1CCN(C(=O)c2cc(C)n(C)n2)CC1
",1.6951200000000002,0.863901815767,2.050564025709475
"C#CCOc1ccc(NC(=O)N(CC)C2CCCC2)cc1
",3.495,0.822943736379,2.2023505435090933
"O=C(N[C@H]1CCSc2c(F)cccc21)c1ccc(NS(=O)(=O)c2cccs2)cc1
",4.6549,0.569187408049,2.8493526078252
"N#C[C@@H]1OC1(c1ccccc1)c1ccccc1
",2.85258,0.7256017294660001,2.875961652759914
"Nc1cccc([C@@H]2NC(=O)CS2)c1
",1.1304,0.667324548523,3.2027083094936737
"CC(C)[C@H](CO)n1cc(C#N)c([O-])nc1=O
",-0.62202,0.764666150397,3.967400996817142
"CC[NH+]1C[C@@H](C(=O)[O-])C[C@@H](C(=O)Nc2ccc(F)cc2)C1
",-0.945,0.7893547851289999,4.416133847151524
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(-n2cnnn2)c1
",1.0258,0.915209732195,3.235885278053675
"CCc1ccc([C@H](C)[NH2+]C[C@H]2CN(C3CC3)CCO2)s1
",1.7981,0.873031090726,4.1940885448413345
"CN(C)c1c(Cl)cccc1NC(=O)c1cncc(Br)c1
",3.8158,0.8832140211489999,2.167889501685144
"O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
",2.8999,0.707162613971,2.2403187386205428
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1-c1ccccc1
",4.63128,0.7025178116769999,2.224742406536865
"COc1ccc(N2C[C@H](C(=O)NCC3CCN(c4ncccn4)CC3)CC2=O)cc1
",1.8709,0.788808810289,2.716138907371077
"Cc1ccc2ncc(C(=O)Nc3cccc(CN4C(=O)CNC4=O)c3)n2c1
",1.94682,0.696609207093,2.4756957920078517
"COC(=O)C1(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CCSCC1
",1.7536,0.641265606314,4.633140840526206
"Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccnc1)N(CC(C)C)C3=O
",4.0060400000000005,0.681212605254,2.913677648141995
"COC[C@@H](C)Nc1cnn(-c2ccccc2C(=O)[O-])c(=O)c1Cl
",0.6962,0.848252473205,3.249302184552532
"Cc1ccc(N(CC(=O)[O-])C(=O)C[C@H]2C[NH2+]CCO2)cc1
",-1.56978,0.7528100125820001,4.174817095523627
"Cc1cc(Br)cc(Br)c1NC(=O)C(=S)N1CCOCC1
",3.11812,0.697846008923,2.619797753433396
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2C(C)C)cc1
",3.42212,0.522362502041,2.7645514000928215
"CC(C)[NH+](C)CCNC(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",-0.2621,0.7962452305259999,4.0159307559811035
"C[C@@H]1CN(C(=O)Cc2ccc(S(N)(=O)=O)s2)C[C@H]1C
",1.0524,0.918353367831,3.329437649154457
"O=C(Cn1cnc2ccsc2c1=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
",4.0267,0.456754144033,2.597455676094833
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@H](C)c1ccc(-c2ccncc2)cc1
",2.1962,0.8471706832729999,3.7282540583549046
"CCOc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@H]1c1nc2ccccc2s1
",4.1265,0.364242455108,2.887475615279288
"CC(C)(C)CC(=O)Nc1ccc(C[C@H]2NC(=O)NC2=O)cc1
",1.8118,0.74649396419,2.664277197336885
"Cc1ccsc1C(=O)NNC(=O)NCCC[NH+]1CCC[C@@H](C)C1
",0.7054199999999999,0.479223736177,4.337679971816444
"CC(C)Oc1cccc(CN[C@H]2C[NH+](C(C)C)C[C@H]2C)c1
",1.875,0.841983345061,4.218594589857093
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](O[C@@H]1CCC[C@H](C)C1)C2
",2.4982,0.920658458485,4.006596530140095
"CC(C)[C@@H]([NH3+])CC[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.6365,0.8253783341159999,4.290066569833119
"CN(CCc1cccs1)C(=O)N[C@H]1CCCN(c2ccccc2)C1
",3.6010000000000004,0.877577890227,2.6215653254588265
"O=C(c1cnc(-c2cccs2)s1)N1CCCC[C@@H]1CCO
",3.2487,0.924760417004,2.9132440431800286
"C[C@H](Cc1ccc(O)cc1)N(C)C(=O)C1CCC(F)(F)CC1
",3.6071,0.899251648979,2.9782318127215
"CC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc([C@H]3C[C@@H]3C)o2)cc1
",3.4263,0.735507349844,2.9537784466196104
"C[C@@H]([NH2+]CC1(O)CCOCC1)c1nc2ccccc2n1C(F)F
",1.5973,0.884850696723,3.895644027325144
"Cc1c(Cl)cccc1-n1ccnc1SCC(=O)Nc1ncccc1[O-]
",3.03352,0.687153325021,2.7652934896977683
"Cc1cocc1C(=O)N1N=C(CC(C)C)C[C@@]1(O)C(F)(F)F
",3.08692,0.919668528157,3.7552906190875484
"C/C(Cl)=C/Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C
",0.6423,0.849523662046,2.968410613439163
"Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
",4.57316,0.408815298872,2.505077699152965
"CCN(C)c1ccc(CNC(=O)[C@H](C)S(=O)(=O)C(C)C)cc1F
",2.1097,0.825863623033,2.9210828438931937
"CCc1ccc([C@H](C)C(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1
",3.4002,0.82136334826,2.603774373985635
"COc1ncccc1C(=O)N1CCC[C@H]1Cn1nc(C)cc1C
",2.20834,0.870340994806,2.813390299514495
"O=C(CNC(=O)Nc1ccc(-c2cc[nH]n2)cc1)Nc1ccc(F)cc1
",2.9760000000000004,0.561784738049,2.2365790279251994
"C[C@@H]([NH2+][C@H](C)c1ccccc1Cl)c1nnc(-c2ccccc2)o1
",3.7756,0.752136174807,3.5165845872010597
"Cc1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)c1Cl
",5.04512,0.448976820624,2.3308390928612996
"O=C(Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)COCO2
",3.5979,0.898809128398,2.057489774278324
"CN(Cc1ccccc1)C(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1
",4.3172,0.638124808773,3.0413783204283487
"COc1ccc(CN(C)C(=O)C[NH+](C)CCO)cc1F
",-0.7003,0.727102779449,3.6692573278492584
"Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnnn3C)c2c1C
",1.16154,0.7111892328720001,3.9554394929532286
"CO[C@@]1(C)C[C@H](NC(=O)c2ccc(S(N)(=O)=O)o2)C1(C)C
",0.8604,0.8687332475470001,3.818493189904149
"CC[NH+]1CCN(c2ccccc2C[NH+](C)C[C@H]2CCOC2)CC1
",-0.5374,0.764789456436,5.032133611311277
"Cc1ccc(C)c(OCC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1
",3.04604,0.8057660672210001,3.467408954926838
"CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1ccccc1
",2.9527,0.919189703706,2.462387900142737
"N/C(=N/O)[C@H]1CN(CCN2CCOCC2)CCO1
",-1.2342,0.299759830984,3.137898674426067
"[NH3+][C@]1(Cc2cc(F)cc(Br)c2)CCC[C@@H](C2CC2)C1
",3.7116,0.851886006187,3.946078082860595
"O=C([O-])CSC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
",0.0926,0.488923244286,2.8349674955607167
"NC(=O)C1CCN(c2[nH+]cccc2CNc2nc3ccccc3s2)CC1
",2.4242,0.724173837184,3.142156817398884
"CN[C@]1(C#N)CCC[C@@H](N2C[C@H]3CCCC[NH+]3C[C@@H]2C)C1
",0.55228,0.796070393648,5.496490736347983
"Cc1ccc(-n2nnc(C(=O)NCc3cccs3)c2N)cc1Cl
",2.80282,0.7546544097750001,2.3317859268199883
"CCN1C=C(C(=O)OCc2ccc(F)cc2)C(C)=NS1(=O)=O
",1.794,0.79625873435,2.795474126417526
"Cc1cccc(-n2[nH]c3cc(=O)n(Cc4ccccc4Cl)c(C)c3c2=O)c1
",3.79904,0.5703841544389999,2.425549646048548
"COc1ccc2oc(=O)cc(C[NH+](Cc3ccc(C)cc3)CC(C)C)c2c1
",3.35112,0.640189649204,3.5365427979395663
"CC(C)Oc1ccc(C(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)cn1
",3.77268,0.745364043865,3.1105927686344628
"CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)ccc1C
",2.50392,0.720500479086,1.895986369203639
"COc1ccc(Br)cc1S(=O)(=O)NCC1[NH+]=c2ccccc2=[NH+]1
",-2.8237,0.53256037692,3.6743388262282717
"COC(=O)C[C@@H](C)NC(=O)Nc1cc(F)c(F)c(F)c1
",2.177,0.66154558106,2.611328009997297
"FC(F)c1nnc2ccc(NCc3cn4ccsc4n3)nn12
",2.3832,0.6249952848229999,3.005173837955988
"CCN[C@@]1(C(N)=O)CC[C@@H]([NH+]2CCC(C(C)(C)C)CC2)C1
",0.7135,0.727976966461,4.886859284861822
"O=C(Nc1ccc(Br)cc1)c1ccc(Br)s1
",4.5254,0.800554903808,1.7982869368867949
"COCc1cc(CNc2nc3c(c(=O)[nH]2)Cc2ccccc2OC3)n[nH]1
",1.7347,0.650137499535,3.0535286797470613
"CCOC(=O)C1(C[C@H]2CCCCO2)CC[NH+](CC#Cc2ccccc2)CC1
",2.2255,0.639891811238,4.024800016204313
"C[C@@H](CNC(=O)N[C@@H](C(N)=O)c1ccccc1)N(C)c1ccccc1
",2.0371,0.7240339270939999,2.87588440205222
"Cc1csc(NC(=O)[C@@H](C)CCc2cccc(F)c2)n1
",3.79802,0.882878677638,2.5325119981789275
"CCCN(Cc1ccc(C#N)cc1)C(=O)c1cn[nH]c1C
",2.6422,0.912685648471,2.2681601784504224
"CC(C)[NH2+]Cc1cc(F)ccc1N1CCC(C(N)=O)CC1
",0.9992,0.862806528783,2.993642559424213
"O=C(CNS(=O)(=O)c1ccccc1Cl)NCc1ccco1
",1.5277,0.8492276109550001,2.015111156286146
"CN(CCc1ccccn1)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1
",3.2343,0.8929342034540001,3.0408121274579383
"CCCc1nc(C(=O)NCCN2CC[NH2+]CC2)n[nH]1
",-1.634,0.611763740937,3.699449223244797
"O=C1COc2ccc(C(=O)COC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2N1
",2.6219,0.505407809384,2.317507821175536
"N#Cc1c(-c2ccc(C(F)(F)F)cc2)nn(-c2ccc(C(F)(F)F)cn2)c1N
",4.4257800000000005,0.621377846669,2.555375763286145
"Cc1nnc(-c2ccc(NC(=O)C(=O)N3CCOC4(CCCC4)C3)cc2)o1
",2.15512,0.8165559238169999,3.0706686777277947
"Clc1ccccc1CN1CCO[C@@H](CSc2nnnn2C2CCCC2)C1
",3.4347,0.685998322861,2.9054206722711324
"CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1c(C)[nH]c3ccccc13)CC2
",3.39082,0.663585855546,2.62350699751752
"CC[C@H](C)N1CC(=O)N2[C@@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
",4.4471,0.547105122427,3.605382214047197
"Cc1noc(C)c1CN(C)S(=O)(=O)/C=C/c1cccc(Br)c1
",3.48644,0.7731496150139999,2.62206951103291
"COc1cccc(-c2c(C(=O)[O-])nnn2Cc2ccc(OC(F)(F)F)cc2)c1
",2.2641,0.640783781497,2.601693343479232
"CN(C)c1ccc(NC(=O)c2ccc(-c3nnn[n-]3)cc2)cn1
",1.2091,0.782509164084,3.1045145981486595
"CNC(=O)C(C)(C)CNC(=O)NC1(c2ccc(F)cc2F)CCCC1
",2.8055,0.756897564337,2.812584041606508
"CC(=O)c1ccc(N2CCN(C(=O)NCc3ccccc3OC(F)(F)F)CC2)c(F)c1
",3.9587,0.546695356567,2.263150751902934
"CCOc1ccccc1[C@@H](O)[C@@H](C)[C@@H](C)C(=O)[O-]
",1.1408,0.8332964665960001,3.5949802216767854
"[S-]c1nnc(Cn2nnc3ccccc32)n1Cc1ccccc1
",2.0252,0.540871184272,2.652566696050757
"CCOC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1
",2.4199,0.918450140499,1.7329319897234219
"CC[NH2+]C[C@@H](CC1CCOCC1)c1cccc(Cl)c1
",2.8236,0.847266299143,3.6197494969613584
"CCn1c(=O)c2ccccc2n2c(CO/N=C/c3ccc(C(C)C)cc3)nnc12
",3.7382,0.361224653853,2.5755859595193726
"O=C([C@@H]1CCC[NH+]2CCCC[C@H]12)N1CCC2(CC1)Nc1ccccc1NC2=O
",1.2592,0.6921038905820001,4.969968539784718
"CCn1nc(C)c(CN2CCN(C(=O)C(=O)N3CCCC3)CC2)c1C
",0.7864399999999999,0.771050046144,2.362008379033785
"O=C([O-])[C@@H](c1cccc(O)c1)[NH+]1CCN(C2CCCC2)CC1
",-0.6737,0.807427056106,4.181729724809412
"COC(=O)/C(C#N)=C/c1cccc(OC(=O)CCCl)c1
",2.30088,0.274083695738,2.4226209702166135
"CN(CCCOc1ccc(C#N)cc1)C1CC[NH+](C)CC1
",0.93608,0.8037431128560001,3.3278374665860153
"CN(C)c1cccc(C(=O)NCc2ccc(Cn3ccnc3)cc2)c1
",2.9274,0.7473070531780001,2.016762774638181
"Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](C)C[C@@H]3C)c2)n1
",0.90724,0.924160717039,3.880238812247094
"COc1ccc(CCNC(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1
",3.6056,0.5970330652520001,2.858627859378542
"CC[C@H]([NH2+][C@@H](CO)c1ccccc1F)c1cccs1
",2.6353,0.8355402126970001,4.0001219628799465
"CSc1cccc([C@@H](C(=O)[O-])[NH+](C)Cc2ccon2)c1
",-0.0976,0.7762537310009999,4.654744400827453
"Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)Nc3ccc(F)cc3)cc21
",3.2603,0.717360915763,2.244675704351076
"COC(=O)[C@@](C)(c1ccc(OC)cc1)N(C)C
",1.645,0.752582966103,2.705000421990684
"CN(C)c1ccc(/C=N\NC(=O)CSc2ccccn2)cc1
",2.39,0.505417314458,2.160354126417527
"CCS(=O)(=O)C[C@H](C)[NH2+][C@@H](C)c1ccc(F)cc1N(C)C
",1.3393,0.834640309878,4.168468574519533
"Cc1ccc(/C=C/C(=O)NC[C@@H](C)c2ccccc2)cc1
",3.92812,0.797828263783,2.2429243836592216
"COCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1
",-0.8270000000000001,0.7396890937530001,2.6519578074483707
"Cc1noc(C)c1CNc1ccccc1Cc1ccccc1
",4.49434,0.719615578489,1.9512760014175257
"C[C@H]1CC([NH+]2C[C@H]3OCCN(C)[C@@H]3C2)C[C@H](C)C1
",0.4088,0.744532197834,5.364377790776507
"[NH3+][C@@H]1CCCOc2cc(F)ccc21
",1.2813,0.651811080076,3.4998991618845263
"Cc1cc(F)ccc1CCNC(=O)N1CCN(c2ccccc2O)CC1
",2.9140200000000003,0.8770845089700001,2.074022212956386
"COCCOc1cc(N)ccc1OC
",1.3026,0.577208751221,1.7391196389465762
"Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H](COc2ccccc2)C1
",3.3464,0.7942166842980001,2.5873425395929988
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2scnc2C)C1
",0.8797200000000001,0.8747429347769999,4.3674635690724966
"Cc1nsc(N2CCCN(C(=O)[C@H]3CCO[C@@H]3C)CC2)n1
",1.3102200000000002,0.83344507387,3.515766126967087
"O=C(NCc1nc(-c2ccco2)n[nH]1)N[C@H](CO)c1ccc(Cl)cc1
",2.2509,0.538275819271,2.9366543070960014
"CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)N2CCC(C)(C)C2)C1
",-0.3225,0.7127640018279999,3.8939670609191634
"O=C([C@@H]1COCCO1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O
",0.5538,0.810731269612,3.7606605579198438
"C[C@]([NH3+])(C(=O)[O-])c1ccc(-c2nnn[n-]2)cc1
",-2.2972,0.673149169218,5.011254104478409
"Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(C[NH+]3CCCC3)cc1)CC(C)(C)O2
",3.20592,0.843789563444,3.7954398463512526
"Cc1occc1C(=O)N[C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C
",3.01122,0.8832240320829999,3.1186285432450145
"Cc1ccc(C)c(OC2CC[NH+](CCC(=O)N3CCC[C@@H]3C)CC2)c1
",2.1305400000000003,0.890317289103,3.852361457691885
"Cc1cccc(NC(=O)NC[C@](C)(O)CCc2ccccc2)c1
",3.50032,0.747075533881,2.396126867561831
"Cc1cccc([C@@H](CNC(=O)N(C)C2CCOCC2)N2CCOCC2)c1
",2.18872,0.876145286234,2.8812642526907126
"Cc1nc(-c2cccc(CNC(=O)c3ccc(-n4cncn4)nc3)c2)n[nH]1
",1.68582,0.564151051955,2.441771531458274
"C[C@H]1CCC[NH+](CCCNC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)C1
",0.7212,0.625801292602,4.870102616376832
"Cc1cc(C)cc(NC(=O)CSC2=NC(=O)/C(=C\c3ccccc3)S2)c1
",4.64564,0.7477928588670001,2.3246282420624134
"C[C@@H](Sc1nnnn1C1CC1)C(=O)O[C@H](C)c1cccnc1
",2.188,0.597671954604,3.2756924890318477
"Cn1c(=O)n(C)c2cc([C@@H](O)[C@]3(C)CCCO3)c(Br)cc21
",2.242,0.901245867647,3.88594268567154
"COc1cccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCOCC2)c1
",1.5521,0.681486873936,2.739286774521757
"Cc1c(O)ccc2c(CN(C)CCOc3cccc(Cl)c3)cc(=O)oc12
",3.97122,0.639286359558,2.3334391838788338
"O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCCC[C@H]1CCn1ccnc1
",4.8945,0.402081376157,2.9273208457039583
"CCc1nc([C@@H]2CCCN2CC[NH+]2CCCCC2)no1
",0.8377,0.8811448317739999,4.412655372177811
"O=C(C[C@@H]1C[NH2+]CCO1)NC[C@H]1CCCO1
",-1.3661,0.661024316716,4.261510801850515
"COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)Oc1ccccc1
",4.2188,0.669224988806,2.119082125256986
"Cc1ccc(-n2nnc(C(=O)N(C)CCc3cccs3)c2C2CC2)cc1
",3.82932,0.645410109927,2.461396433330604
"CCn1cnc(NC(=O)N(C)Cc2cccc3ncccc23)n1
",2.5101,0.8020349419239999,2.4081306820647423
"O=C(c1sccc1OC(F)F)N1CCC(OC[C@@H]2CCCO2)CC1
",3.1497,0.7702740439899999,3.076374670896
"CO[C@]1(C)C[C@@H](NC(=O)NCC[C@@H](C)O)C1(C)C
",1.2601,0.7031589591859999,3.967366576013938
"O=C(CSC1[NH+]=c2ccccc2=[NH+]1)c1cccc2ccccc12
",-0.8465,0.644638095636,3.5190019901684044
"C[C@@H](Cc1ccsc1)N(C)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
",2.2577,0.8488744585269999,3.3500816798763435
"C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1cc([O-])no1
",3.1553,0.7488364683040001,4.014517204250022
"C[C@H]1CCCN(S(=O)(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)C1
",1.8874,0.8866094088200002,3.1041263800741983
"CC[C@@H]1[NH2+]CC[C@H]1c1c[nH+]cn1C(C)C
",0.7124,0.77425711178,6.035371339624548
"Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2cccs2)n[nH]1
",4.22582,0.638002685232,2.3841726401067014
"O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cnc3ccccn23)CC1
",1.9799,0.704496755363,2.243031335617508
"Cc1ccccc1[C@@H]([NH2+]Cc1ccc([S@](C)=O)cc1)C(C)C
",3.19312,0.8593683431119999,3.9014877174417233
"CC(C)C[C@H](NC(=O)Nc1nccs1)C(=O)Nc1nccs1
",2.7745,0.749421790227,2.8240877184286965
"CCNC(=O)c1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)c(C)c1
",1.97932,0.800834971188,2.854837334453805
"CSCCCN1C[C@H]2CCC[NH+]2C[C@H]1C(C)C
",1.127,0.748047996271,5.1786284929100415
"C[C@H]1CCCN(C(=O)COC(=O)c2ccccc2Oc2ccccc2)C1
",3.8942,0.740255092808,2.3270488680753267
"N#C/C(=C\c1cccnc1)c1nc(-c2ccccc2)cs1
",4.26928,0.648929339834,2.261666945494204
"CC1CCN(C(=O)Nc2cncc3ccccc23)CC1
",3.4986,0.8415095319600001,2.055399615020086
"Cc1noc(C)c1COc1ccc(C(=O)Nc2cc(C)n(Cc3cccc(Cl)c3)n2)cc1
",5.3293599999999985,0.397238566636,2.307770533604728
"Fc1cc(Br)cc(-c2ncc(C[NH2+]C3CC3)s2)c1
",2.9375,0.910458553635,3.5903701771231376
"C=CCNc1nc(Cl)nc(NC(C)C)n1
",1.9432,0.757497029173,2.6606062895356235
"Cc1cccc(NC(=O)CCNC(=O)[C@@H]2SCCc3sccc32)n1
",2.92692,0.8513647449510001,3.190316476916065
"N#Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)cc1
",3.61078,0.901263292052,3.0616111023801387
"Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2C)c(C)c1
",4.15754,0.655052672638,1.992713773327992
"COc1ccc(-n2ccn(Cc3ccccc3F)c(=O)c2=O)cc1Cl
",2.8486,0.667359345716,2.1981173900227957
"CCOCc1ccc(CNC(=O)NCc2ccccc2)cc1
",3.2225,0.8115723654160001,1.6570127802636812
"CCCc1nc(C(=O)Nc2ccccc2I)n[nH]1
",2.6141,0.825328267174,2.4579529825530013
"CC1(C)CCC[C@H]1NC(=O)N1CCC[C@H](CO)C1
",1.979,0.795651449225,3.297035009449909
"Nc1ccc(Cl)cc1COc1ccc(C(F)(F)F)cc1
",4.52,0.808954730607,1.8866262849019275
"COC(=O)c1ccc(C[NH+]2C[C@H](O)[C@H](O)C2)o1
",-1.8135,0.577511825738,4.794453083744741
"O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
",4.029,0.659679743427,2.2496588267139472
"CCCC(=O)NCCCC[NH+]1CCCC1
",0.3616,0.601476792103,3.876371401451502
"Cc1ocnc1CNC(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1
",2.38002,0.870986613605,2.9374677686344626
"Cc1ccc(OC[C@H](O)C[NH+]2CCC(CN3CCOCC3)CC2)cc1
",0.36182,0.7629712046670001,3.7136961406049593
"CCOCc1ccccc1NC(=O)N1CCC[C@H]1c1cccc2c1OCCO2
",4.3633,0.799347187998,2.8187503904413087
"CC(C)n1ncnc1C[C@H](N)[C@@H]1C[NH+]2CCN1CC2
",-1.6885,0.723525116864,5.7495872899276845
"CC(C)[C@@H](C)[NH2+][C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O
",1.308,0.663452686272,3.951714345590569
"O=CCC[C@H]1CCO[C@@]2(CCOC2)C1
",1.5512,0.651325472301,4.328568058080748
"O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(Cl)cc1
",5.0216,0.502371627271,2.244376682810852
"C[NH+](CCNC(=O)C(C)(C)Oc1ccc2c(c1)CCCC2=O)C1CC1
",1.1563,0.78937950205,3.8549670161261016
"O=C(c1cc(Nc2ccccc2F)c2ccccc2n1)N1CCSCC1
",4.3065,0.7184148640000001,2.2545418376417974
"COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(OC)cc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1
",3.7549,0.557758662457,3.105609857478801
"COc1ccc2c(c1)c(C[C@H](C)NC(=O)c1cc(-n3cccn3)ccc1Cl)cn2C
",4.387,0.479763116568,2.861804976960716
"CC1(C)[C@@H](C(=O)N2c3ccccc3C[C@H]2C(=O)[O-])[C@H]1C(=O)[O-]
",-1.2837,0.730337033106,4.187932367343596
"O=C(CC[NH+]1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1ccccc1F
",2.0879,0.7322216156999999,3.587861900325601
"CS[C@H](C)C(=O)Nc1cc(Br)c(F)cc1Cl
",3.9316,0.8240245712109999,2.7167735242896693
"CN(CC(=O)NCc1ccc(-c2ccc(F)cc2)o1)S(=O)(=O)c1ccc(C#N)cc1
",2.89428,0.619406325363,2.2551410657052227
"CCCOc1ccccc1NC(=O)c1snnc1CC
",3.1416,0.875675257563,2.1168081030837453
"CC1=C(C(=O)NCCc2nc3sc(C)c(C)c3c(=O)[nH]2)[C@H](C)NC(=O)N1
",1.23544,0.6508238312619999,3.1966478366560427
"Cc1nc(C[S@@](=O)Cc2c(F)cccc2Cl)sc1C
",4.00134,0.8226538445980001,3.1836780499468347
"Clc1nccc(N2CC[C@H](N3CCOCC3)C2)n1
",1.0409,0.760323440434,2.8891756812363827
"CCc1nn(CC)c(C[C@@H]([NH2+]C)c2ccc(F)cn2)c1Br
",2.239,0.86517891713,3.9260817046141265
"CCC(CC)CNC(=O)c1cccc(OC)n1
",2.2562,0.8256866006710001,2.186591295424845
"C[C@H]1CC(Oc2cncc(C[NH2+]C3CC3)n2)C[C@H](C)C1
",1.9059,0.8988916652310001,4.401938747270485
"CCc1cccc(C)c1NC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1
",4.3587,0.793268210572,2.7325032153872795
"C[C@@H](NC(=O)c1ccsc1)c1cccnc1
",2.6341,0.880604403373,2.4677699409165204
"CC(C)[C@@H](CO)[NH2+]Cc1ccc(I)cc1
",1.3715,0.798757013519,4.0207284974155835
"C=C(C)CN(CC)C(=O)CSc1ccc(C)cc1N
",3.09392,0.487800629562,2.390777450311848
"CCCn1ncc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(C)nc21
",4.2446199999999985,0.6420243206580001,2.240756262611381
"C[NH+](C)CCN(Cc1cccs1)C(=O)NCc1cccnc1
",0.9994,0.811129993436,3.1060002802636806
"CO[C@H](CN[C@H](C)c1cccc(NC(C)=O)c1)c1ccc(F)cc1
",3.8224,0.786127144991,2.7891990877924435
"CCCn1cnc2c(Nc3ccc(C)cc3)nc(NCCO)nc21
",2.69252,0.6159070612340001,2.3366876534883456
"CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCc1ccccc1)C(=O)C2
",2.5014,0.905029662188,3.8380631747963134
"C[C@@H](NCCC(=O)NC1CC1)c1ccccc1[N+](=O)[O-]
",1.9141,0.592268174252,2.523356768408698
"CCc1nn(C)cc1C/[NH+]=C/c1ccccc1O
",0.3878,0.781091869005,3.4906452902453093
"CC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc(O)c1
",2.7310000000000003,0.576036426703,3.727493587174033
"O=C(/C=C/c1nc2ccccc2o1)N1CCc2ccc(Cl)cc2C1
",4.0793,0.636838606791,2.367884012781227
"CC(=O)N[C@@H](C(=O)Nc1ccccn1)C1CCCC1
",1.715,0.8732516033050001,2.5682238093156697
"CC(C)c1nc([C@H]2CCCN(C(=O)C[C@@H](C)c3ccccc3)C2)no1
",4.0928,0.7908748459899999,3.06719442526844
"CN(C(=O)CN1CCc2nc(NC(=O)c3ccco3)sc2C1)c1ccccc1
",3.0095,0.7096824646,2.436166519021638
"COCCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
",-0.6727,0.5237621644430001,4.623898092376704
"C[C@@H]1CCC[C@H](N(C)C(=O)Cn2cnc3c(cnn3C)c2=O)C1
",1.1671,0.86222147566,3.249815356431828
"CC(=O)N1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
",2.5774,0.73093142059,2.281302710136341
"COCCCn1ccc(NC(=O)N[C@@H](C)c2ccccc2C)n1
",3.11072,0.761362643669,2.6345895894553215
"COc1ccc2c(c1)[C@@H]([NH3+])[C@H](S(C)(=O)=O)CC2
",0.3376,0.847826232247,3.702233469646376
"COc1cccc(C2=NC(=O)[C@@H](C#N)C=C2)c1
",1.72048,0.7768582618100001,3.3445196527599155
"O=C(COc1ccc(Cl)cc1)N1CCN(C[C@@H]2CC=CCC2)CC1
",3.2193,0.7540755063429999,2.6104092815027826
"Cl[C@@H](Cc1nc2ccccc2o1)c1ccoc1
",3.9434,0.635869991127,3.030041652759915
"COc1ccc([C@@H]2[NH2+]CCc3c2[nH]c2ccc(OC)cc32)cc1
",2.394,0.780673706823,3.434973268692274
"CC(C)(CC(=O)N1CCc2ccccc2C1)CC1=Nc2ccccc2S(=O)(=O)N1
",3.3998,0.820813726604,2.9600532892510567
"CC[C@H](C)n1nccc1NC(=O)[C@H](C)NC(=O)c1ccco1
",2.2041,0.858345697484,3.0913946531289875
"C(=N/n1nnnc1Nc1cccc2ccccc12)\c1cccnc1
",2.8471,0.581451226804,2.503777034759249
"COc1ccc(N2C[C@H](NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1OC
",2.7632,0.609833499612,2.7674494711509703
"CCOC(=O)C1CCC([NH+]2CCN(c3nc(C)cs3)CC2)CC1
",1.27832,0.8500667396870001,3.7109551575892175
"Cc1ccc(C)c(Nc2nc(N)c(C(=O)C(C)C)s2)c1
",3.92444,0.808899929784,2.393115795391438
"CN(C)c1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",1.26768,0.7906705967350001,3.6141121039155735
"CSc1nsc(SCC(=O)Nc2ccccc2C(F)(F)F)n1
",4.0096,0.782807576183,2.4633876699232005
"COc1cccc(-c2noc([C@@H]3CCCN3C(=O)Nc3ccccc3C(F)(F)F)n2)c1
",5.132999999999999,0.593862528574,2.7620821241721054
"CC[C@H](SC1CCCC1)C(=O)NCc1ccccc1
",3.7572,0.8324904312129999,2.5828815249333883
"CCSc1ccccc1[C@H](C)[NH2+]Cc1ccc([S@@](C)=O)cc1
",3.3606,0.772972854853,3.995136409627381
"CC(C)Cc1ccc(C[NH+]2CCC(c3nc[nH]n3)CC2)cc1
",1.9657,0.891300608083,3.9704086937252185
"Nc1ccc2c(c1)CC[C@H]2NC(=O)c1cc(F)ccc1F
",2.9643,0.826715447868,2.5357727669708243
"Cc1[nH+]c(N)nc(NCC[C@H]2CCCCN2S(C)(=O)=O)c1C
",0.7108399999999999,0.842907751468,3.9201856588753468
"COCCN(Cc1ccco1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.5217,0.5922393791539999,2.2371317706949547
"CS(=O)(=O)CCCS(=O)(=O)Oc1cccc(Br)c1
",1.5924,0.729341100493,2.3850577336842225
"CCOc1ccc(C[NH+]2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)nc1
",0.8757,0.7541919166600001,4.083879060088916
"CCc1nc2n(n1)CCC[C@@H]2N[C@H](C(=O)NC1CC1)c1ccccc1
",2.2849,0.848472561769,3.365296050403868
"CCc1nc(COC)cc(OCC(=O)[O-])n1
",-0.6859,0.664839367757,3.0966051187049755
"CN(c1cccc(O)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2
",2.3786,0.932410124653,2.2379090037430647
"C=CCN(Cc1ccccn1)C(=O)c1ccccc1N1CCCC1
",3.5102,0.7466349304209999,2.1658903864076
"O=C1NC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)N1
",-0.0994,0.364396285978,2.4563458368598092
"CC(C)Oc1ncccc1CNC(=O)c1cnccn1
",1.5888,0.901944216187,2.2051562812213987
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1COc2ccc(F)cc2C1
",3.23212,0.6809362028460001,2.585604531625794
"Cc1nsc(N2CCCN(C(=O)CCc3ccccc3O)CC2)n1
",2.22362,0.921619334481,2.374602034759249
"O=C(C[NH+]1CCNCC1)N[C@@H]1CCS(=O)(=O)C1
",-3.2222,0.51525980508,4.5478686912214545
"COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1Cl
",3.4773400000000003,0.664479655515,2.1264244921174007
"Cc1ccc(-c2ncc(CN3CCN(c4ncccc4F)CC3)s2)o1
",3.56782,0.6961220026080001,2.507702026482228
"CCOc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1O
",3.1114,0.443580433019,2.027813467076866
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCCc1ccc(-n3cccn3)cc1)C2
",3.15154,0.7490222422220001,2.765508322698208
"C[C@@H]1CCC[C@@]([C@H](O)c2cc(Cl)ccc2Cl)([NH+](C)C)C1
",3.1202,0.868082814222,4.4142373218455395
"O=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccc([N+](=O)[O-])cc1
",3.1956,0.641116683889,1.7153797615101103
"CC[C@H]([NH2+][C@@H]1CCC[C@H](C)C1)c1ccccc1
",3.2798,0.8063853100849999,4.133187951308788
"COc1cccc2c1cc(C(=O)NC[C@@H](C)O)n2C
",1.2975,0.88251331384,2.572269174207189
"Cc1ccc(C(=O)NNC(=O)CCOc2ccc(C)c(C)c2)o1
",2.43496,0.8301282666519999,2.070348907589219
"Cc1nn(CN2C[C@H](C)O[C@@H](C)C2)c(=S)n1Cc1ccccc1
",2.83751,0.801040916447,3.1366454156034247
"Cc1ccc(OC(=O)N2CCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]3C2)cc1
",-0.11418,0.80158831565,3.2807684148046583
"Cc1ccc(C(=O)OCC(=O)Nc2c(C)cc(SC#N)cc2C)cc1O
",3.68614,0.4600721673800001,2.428240323699848
"CCC[NH2+]C[C@@H]1CC[C@H](C[NH+](C)C2CCC(C)(C)CC2)O1
",0.9909,0.6843759705820001,5.6235066071209525
"COCC(=O)N1CC[NH+]([C@@H]2CC[C@H](C)C2)CC1
",-0.4515,0.753824709568,4.660835434529321
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1
",-0.7145,0.483224869101,4.781699666582195
"[NH3+][C@@H](c1ccn(CCC(F)(F)F)c1)C1CC1
",2.1335,0.829148462304,4.068306644657674
"CCOCCC(=O)Nc1ccnn1C1CC[NH+](CC)CC1
",0.4879,0.7343983215979999,3.671859005047554
"C[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)c1nccs1
",4.3237,0.638972034247,2.820652801732489
"CC(C)C(=O)N(Cc1ccc2cc[nH]c2c1)C1CC1
",3.3149,0.878826427068,2.342057942073138
"CC[C@H]([NH3+])[C@H](SC[C@H](O)CO)C(F)(F)F
",0.0242,0.63827354074,4.8486643618572085
"CC(C)(c1nnnn1-c1cccc(C(F)(F)F)c1)N1CCOCC1
",2.2484,0.8590215887549999,2.6860096122563792
"O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1c(F)cccc1Cl
",5.1076,0.5221630151,2.2191531592535654
"CCN1C(=O)/C(=C\c2ccc[nH]2)S/C1=N\c1ccncc1Cl
",3.687,0.848007044239,2.9197189615823596
"Cc1ncn(C[C@@H](C)[NH2+]CCCS(C)(=O)=O)c1C
",-0.11346,0.727162137403,4.154807919988197
"CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(C)cc1F
",3.82102,0.807215006982,2.751132130911968
"CC(C)S(=O)(=O)Oc1ccc2c(c1)ncn2C
",1.6903,0.788227171984,2.5294348092653056
"CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)s1
",4.333,0.494414308278,2.4386619994036938
"CCc1ccc(OCCCC(=O)Nc2nccs2)c(Br)c1
",4.2657,0.7118910475329999,2.0867790050475548
"O=C(N[C@H](C(=O)N/N=C\c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
",2.5445,0.32451271027600004,2.7820404956974283
"CCOC(=O)Nc1ccc(NC(=O)N(C)CC2CC2)cc1
",3.1287,0.863630847088,1.9189184214931776
"CCCC1CCC(C[NH2+]C2CCN(C(=O)c3cnccn3)CC2)CC1
",2.2511,0.861975539422,3.265765672425325
"O=C(NOC1CCCC1)Nc1ccc(F)cc1F
",2.9605,0.808975413093,2.286363842281508
"C[C@@H]1CC(C)(C)N2C(=O)[C@H](Oc3ccccc3)[C@]2(c2ccccc2)O1
",3.7166,0.7788917459620001,3.773971354180041
"CC(C)(C)OC(=O)NC[C@H]1CCCCN1C(=O)NCc1ccccc1
",3.2754,0.863272970959,2.500030790612485
"NC(=O)c1cnn2c1NC[C@H](C[NH2+][C@@H]1CCOc3ccccc31)C2
",0.1109,0.7614977517720001,4.52328091492054
"CC(C)(CO)CCCNC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.4401,0.6201918309350001,3.4135267111793017
"Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
",1.98552,0.7481042152349999,4.074430547789596
"FC(F)(F)[C@@H]1CN(Cc2ccc(OCCc3ccccc3)cc2)CCO1
",4.0712,0.741856481821,2.5802599449984034
"Cc1ccc(-c2nc(C)c(C(=O)N3CCC(NC(=O)c4cnn(C)c4)CC3)s2)o1
",2.78804,0.705605269163,2.561679180433046
"CCOC(=O)[C@@H](C)[NH+](C)CC1CC[NH2+]CC1
",-1.5739,0.594087322757,5.681138744121013
"CNC(=O)c1cccc(NC(=O)NCC2([NH+]3CCCCC3)CCCCC2)c1C
",2.24782,0.6270429060480001,3.4608821600472783
"C[C@@H](c1ccccc1F)N(C)C(=O)CN(C)C(=O)c1ccccc1
",3.1173,0.835024553685,2.437028881902385
"O=C(NCc1ccco1)[C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1
",1.7881,0.7583539608319999,2.9266592337096924
"Cc1ccccc1-c1nnc(CS(=O)(=O)Cc2ccccc2)o1
",3.1600200000000003,0.70905034583,2.123879633113693
"Cc1ccnc2c1nc(CCCl)n2CCC1CCCCC1
",4.49142,0.7287414152320001,2.474063796976937
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Cl)cc2)C1
",2.7322,0.801845188379,2.8207118916699443
"OC[C@@H]1CCC2(CC[NH2+]CC2)O1
",-0.7463,0.571309987712,5.3566659450047975
"COc1ccccc1C(=O)NCC1CCN(c2nc3ccccc3o2)CC1
",3.4828,0.733155610008,2.1461841896861227
"C[C@@H]([NH2+]C1CCN(S(=O)(=O)N2CCOCC2)CC1)C1CCCC1
",0.1699,0.79138337956,3.7875365501868985
"C/[NH+]=C(/NCc1sc(C)nc1C)N[C@H](C)c1ccccc1
",1.26674,0.595638215625,3.480455948196377
"O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(F)cc2)N1CCN1CCOCC1
",2.8095,0.660142464127,2.7324789604214743
"CCOC(=O)[C@@H]1CCCN(c2ncnc(Nc3cc(C)cc(C)c3)c2N)C1
",3.1987400000000004,0.7701148200319999,2.8102701258747893
"COc1cccc(CNC(=O)N(CC2CCC2)[C@H](C)c2ccccc2)n1
",4.1631,0.781381384823,2.7544749720254313
"Cc1ccc(C)c(N2CCN(C(=O)c3nnc(Cc4ccc(Cl)cc4Cl)o3)CC2)c1
",4.5464400000000005,0.5640912122689999,2.4091815440504067
"NC(=O)c1cnc(NCCC[NH+]2CCN(c3ncccn3)CC2)c(Cl)c1
",-0.16899999999999998,0.598616842401,3.5673605663867374
"CSC[C@](C)(O)CNS(=O)(=O)Cc1ccc(Cl)cc1
",1.8734,0.8088233196950001,3.018576448833016
"Cc1cnc(C[NH+](C)CCCc2cc(-c3ccc(F)cc3)[nH]n2)o1
",2.15972,0.700623496013,4.028578684273925
"CCNC(=O)N1CCN(CC(=O)N(C)C2CCC(C)CC2)CC1
",1.3706,0.858795784687,2.263513571050757
"Cn1ccs/c1=N\C(=O)CCNC(=O)c1ccco1
",0.927,0.917480302543,2.5781694563450284
"CC[NH+]1CC[C@@H](N(C)CC(=O)Nc2ccc(OC)cc2)[C@H](C)C1
",0.8787,0.830441623496,4.100622116735627
"COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccccc2F)C3=O)o1
",3.9828,0.5561297811770001,2.359367950448389
"COc1ccc(OC)c2c1CN(c1cccc(F)c1[N+](=O)[O-])C[C@@H]2O
",2.8047,0.671174073992,3.011431230172924
"CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[NH+](Cc2ccccc2NC(C)=O)C1
",1.8507,0.7893419678479999,4.121600713695184
"Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1C
",4.61182,0.380029764305,2.973306782324409
"O=S(=O)(CCCF)NCCc1cccc(Cl)c1
",2.1615,0.8341350777840001,2.200699642397021
"C[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
",3.3947,0.811092705809,2.2944893724177184
"Cc1cc(C)cc(Nc2nnc(C)c(C)c2C#N)c1
",3.32556,0.874110346956,2.3505640322819144
"O=C(c1ccc(F)cc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1
",4.934,0.464084130805,2.9053747183241665
"CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1cccc(F)c1
",2.5065,0.785328281213,2.552728182601685
"COc1cc(CSc2ccc(C#N)cc2)ccc1SC
",4.58108,0.7233635000309999,2.155370856120184
"Cc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)s1
",0.87902,0.7894637098180001,3.412911257845113
"C/[NH+]=C(/NCC1([NH+](C)C)CCOCC1)N1CC[C@@H]([NH+]2CCCC2)C1
",-3.9109,0.309345719578,5.947107781263893
"Cc1nc2c(ccc3nc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)sc32)s1
",5.69772,0.364359168989,2.250966870934477
"O=C(NNc1ccccc1[N+](=O)[O-])[C@H]1CCCc2ccccc21
",3.158,0.661421488207,2.6680624243127724
"Cc1ccc(NC(=O)N(C)CC(C)(C)O)cc1OC(F)F
",2.83102,0.8728761603090001,2.453351312739862
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccc2C(F)(F)F)c1
",3.9661,0.661634028439,2.1528413464534073
"Cc1nc(-c2ccccc2)sc1[C@H](C)NC(=O)[C@H](C)c1cccs1
",5.16092,0.659406078536,3.0896516001176964
"CC[C@H]1CC[C@H](n2c(CCl)nc3cnccc32)[C@@H]1C
",4.1673,0.7579594402969999,3.645498675106825
"Cc1cc(NC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)no1
",0.6580199999999999,0.850739768715,4.245002685939443
"CCCCOc1ccc(C(=O)Nc2[nH]nc(C)c2N)cc1
",2.73152,0.708847335181,2.2906191093500308
"C[C@@H]1CCC[C@H](C(=O)NC2CCCCC2)[NH2+]1
",0.9397,0.732270325831,4.0479170353949545
"CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc4cccnc34)ccc2Br)CC1
",4.6702,0.553463292215,2.2324459784395483
"Cc1cc([C@H](Nc2cccc[nH+]2)c2ccc(F)cc2)c(NC(=O)c2ccco2)s1
",5.05652,0.449645274272,3.679419640792233
"COc1cccc(C(=O)NC[C@H](O)c2cccn2C)c1
",1.4971,0.8765360380889999,2.5831864487283784
"O=c1[nH]c(CSc2nnnn2C[C@H]2CCCO2)nc2scc(-c3ccc(Cl)cc3)c12
",3.7628,0.424260862601,3.1022917889722352
"CCC[NH2+][C@H](c1cncc2ccccc12)C(C)(C)OC
",2.6743,0.875042911575,3.841134250926181
"C[C@H](Nc1ccn(CC[NH+](C)C)n1)c1cccnc1
",0.5957,0.81428044022,3.819234065725928
"CC[NH+]1CCN(CCNC(=O)[C@H]2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1
",-0.98758,0.63793831283,3.9740191430135416
"Cc1ccc2[nH]c(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH+]c2c1
",2.07952,0.7439202607600001,3.1489528849149466
"Cc1ccc(-c2nnc(NC(=O)C(=O)NCc3ccccc3F)s2)c(C)c1
",3.21594,0.6663925297950001,2.2059897270202065
"Cc1cscc1-c1nc2ccc(N)cc2s1
",3.91542,0.638987297051,2.563372221167729
"CC[C@H](C)CN(CC)C(=O)c1ccc(/C=C/C(=O)[O-])cn1
",1.3529,0.7179974875599999,3.324362075966913
"COc1ccc([C@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2ccc(OC)cc2)cc1
",3.552,0.635482732635,3.183547827287419
"c1cn(CC2CC2)c([C@@H]2CCC[NH+](CC3CCC3)C2)n1
",1.8555,0.8753724738200002,4.530386073809644
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1cccc(Cl)c1C
",5.18734,0.656306667061,2.029793711093029
"CCC(=O)Cn1cnc(C2CCC2)cc1=O
",1.4899,0.7796013195389999,2.6023981256979827
"C[C@@H]1CCC[C@@H](NC(=S)Nc2ccc(F)c(Cl)c2)[C@@H]1C
",4.5902,0.746237888868,3.0399403987686164
"CC1(C)NCC[C@@H]1[NH2+]CCCOc1cccnc1
",0.5544,0.7392703333149999,4.064019976201213
"COC[C@H](C)[NH+](C)[C@@H]1CCC[C@](C#N)(NC(C)C)C1
",0.73898,0.759559295705,5.18518026174543
"O=C(CCSc1ccc(F)cc1)Nc1nnc(-c2ccc(Br)s2)o1
",4.8206,0.5455412071419999,2.446048188605402
"CCOCc1nnc(NC(=O)C[C@H](C)c2ccccc2)s1
",3.2069,0.839992411337,2.6014659221207594
"O=C(NCCc1nc2ccccc2[nH]1)c1c[nH]nc1-c1ccccc1Cl
",3.5789,0.492505712139,2.494196898370543
"O=C(N[C@H]1CC2(CCOCC2)Oc2ccccc21)C1CC[NH2+]CC1
",1.149,0.8652403749940001,4.310415110509126
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OC2CCCCC2)cc1
",2.3856,0.579598860102,2.1399789578361723
"CC[C@H](C(=O)N1CCCc2sccc2C1)N1CCCC1=O
",2.4239,0.860283066058,3.0033966913515284
"CC[C@H](C(=O)Nc1c(C)cc(N)cc1C)c1ccccc1
",4.01794,0.80245374631,2.4216612802109445
"CCc1noc(CC)c1CNC(=O)N(C)[C@@H](C)c1ccc(C)cc1
",4.01042,0.839926269094,3.0242484623219648
"COC[C@H](C)NC(=O)c1csc(-c2cccc(OC)c2OC)n1
",2.592,0.839279596393,2.6213115938931932
"CC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C
",5.30282,0.367632834706,2.9493114857439906
"O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
",4.1397,0.342570383942,2.1302745950347948
"C[C@@H](CO)CS[C@H](C)C[C@@H](C)[NH3+]
",0.757,0.663411816768,4.698500060566654
"CC(C)NS(=O)(=O)c1ccccc1S[C@H](C)CCO
",2.2363,0.760044307986,2.875152014443876
"Cc1ccc(CN2CCS(=O)(=O)[C@@H](C)[C@@H]2C)cc1F
",2.14152,0.838250822127,3.453341721552647
"CCc1ccc([C@H](C)[NH2+]Cc2c(CC)nn(C)c2OC)s1
",2.4396,0.8533681505040001,4.031603720529247
"CCCCOC(=O)Cn1cnc2ccccc2c1=O
",1.7398,0.611185800599,1.8909412512168249
"CCN(CC)c1ccc(/C=N\NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c(O)c1
",2.2183,0.382326874729,3.3859904111705887
"CCOC(=O)c1cn([C@@H](C)c2cnn(C)c2)cc(Oc2ccccc2)c1=O
",3.1601,0.6169970690309999,3.0611387493565703
"C[C@H]1CC(C(=O)N2CCOc3ccccc32)C[C@@H](C)O1
",2.6156,0.788179182922,3.3197551356107216
"O=C(NCCc1cccs1)C1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1
",4.4609,0.5066729296679999,2.2918564456412263
"C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(O)cc1
",4.5293199999999985,0.419051368829,2.1955236108749325
"COC[C@@H]1CCCN(C(=O)C(=O)Nc2nnc(C(C)(C)C)s2)C1
",1.6591,0.8530934580670001,3.047623063673413
"Cc1c(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)cnn1C
",3.10534,0.913867719564,3.060677459277808
"CO[C@@H](C)/C(N)=N/OCCOC1CCCCCC1
",2.0495,0.250572799477,3.145803564784577
"CCCC[C@@H](COC)[NH2+][C@H]1COc2ccc(C)cc21
",2.19712,0.821539509848,4.11397324493123
"CC(C)OCCCNC(=O)N[C@@H]1CCSc2c(F)cccc21
",3.4769,0.769822180266,2.9431624082549988
"CC1CCC(N(C)C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)CC1
",4.5092,0.8210054701109999,2.337613433978841
"Cc1c(Cl)ccc2s/c(=N/C(=O)[C@@H]3CCCCN3S(C)(=O)=O)n(C)c12
",2.44302,0.775155509553,3.1608054383177207
"CCc1cccc(CC)c1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21
",4.9452,0.377478778053,2.783516414244051
"Cc1csc([C@H](C)NC(=O)CCCNC(=O)C(C)(C)C)n1
",2.5712200000000003,0.791434745738,2.7899384495932864
"COc1cc(CN2C[C@@H](C)O[C@H](C)C2)cc(OC)c1OC
",2.3216,0.8346718398890001,2.7513523603888377
"Cc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)cs2)s1
",2.72502,0.86783269502,2.387324885437984
"Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccccc1F
",2.24742,0.8320540005429999,2.8864414668985816
"COc1ccc(Cl)c(NC(=O)NCc2cc[nH+]c(N(C)C)c2)c1
",2.5504,0.880307606682,3.0310837633584486
"Cc1cccc(S(=O)(=O)[C@@H](C(=O)N2CCCC2)c2ccccc2)c1
",3.13242,0.845470799105,2.5729476396152595
"O=C(c1ccccc1SC[C@@H]1CCCO1)N1C[C@H]2CCC[C@@H]2C1
",3.8298,0.760989607426,3.2429072270297463
"CCc1nn(C)cc1NC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1
",4.1453,0.711341902157,2.2995349528470115
"C[NH+](C)CC[C@H](NC(=O)c1ccccn1)c1ccc(F)cc1
",1.2264,0.8529851073289999,3.297621713465917
"C[C@H](CCNC(=O)C=C1CCSCC1)[S@](C)=O
",1.7131,0.7831837310340001,4.307235782319826
"Cc1ccc(NC(=O)Cc2cc(C)on2)c(Br)c1
",3.2351400000000003,0.931831447625,2.0547591182996072
"COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1
",2.10706,0.599706784749,2.3642278415334332
"Cc1cnccc1CCN[C@@H](C)c1c[nH]c2ccc([N+](=O)[O-])cc12
",3.67282,0.520559849631,2.927906010655983
"CN(c1nc2ccc([N+](=O)[O-])cc2o1)[C@@H]1CC[NH2+]C1
",0.5079,0.656290561747,4.160062270854134
"CC(C)CC1(C[NH+]2CC[C@@H](CO)C2)CCCC1
",1.49,0.754870463674,4.810102742221627
"Cc1ccc(C)c(NNC(=O)C2C[C@@H](C)O[C@H](C)C2)c1
",2.95014,0.8267826010189999,3.152111099129152
"CC(C)[C@H](C(=O)[C@H](C#N)c1ccc(F)cn1)c1cccc(Cl)c1
",4.4901800000000005,0.77588209514,3.4101384333549047
"CC(=O)Nc1ccc(F)c(NC(=O)N[C@H](C)C(=O)N2CCCC[C@H]2C)c1
",2.6951,0.763800229129,2.8589611942651008
"Cn1ccnc1SCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
",4.5812,0.610160807581,2.2323762429040457
"Cc1ccc(F)c(OCC(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c1Cl
",0.76372,0.8567848925239999,3.565442653182279
"CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2cccc(-c3ccoc3)c2)C1
",4.1036,0.7515094578329999,3.032299247593718
"COc1cc(C(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2)cc(OC)c1OC
",3.1096,0.835823673392,2.8280393995470265
"Cc1cc([C@H](O)CC2(CC(=O)[O-])CCCC2)ccc1F
",2.25802,0.900964029051,3.3906143907863213
"Cc1cc(=O)n2nc(-c3ccccc3)nc2n1CC(=O)Nc1ccc(F)cc1
",2.64422,0.590781488952,2.2273992754318925
"C=CCCS(=O)(=O)N1CCCc2c(NC(=O)OC(C)(C)C)cccc21
",3.6921,0.784274790147,2.657209833461712
"C[C@H](CO)CSc1cc(Cl)ccc1C(=O)[O-]
",1.4240000000000002,0.821260802403,3.3445553029760986
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1
",2.4671,0.826032171363,3.6081266087845916
"COc1ncccc1C(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C[NH+]2C
",1.7672,0.907241563976,4.328164971244959
"Cc1c(Br)c2ccccc2n1CC(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2
",4.47432,0.6016016069969999,2.8469951335956534
"O=C(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
",4.0592,0.7596640448649999,3.6818622325892782
"Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(OCC(=O)N(C)C)c1
",3.75942,0.826408664473,1.8993268214609245
"O=C(Nc1ccccn1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12
",3.5571,0.733287588324,2.9821887566384806
"CCOCCCNC(=O)C=C1CCSCC1
",1.9826,0.5755153486919999,2.9430006492613767
"Cc1cc(NC(=O)c2cccc3c2OCCO3)nc2nc(C(F)(F)F)nn12
",2.47502,0.735169607157,2.7095725205424745
"O=C(Nc1ccccn1)c1ccc(-n2ccnn2)cc1
",1.9146,0.789486119183,2.0709124055609287
"Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1Cl
",4.4648,0.526439219227,2.0900678199798794
"C[C@H]1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)[C@H](C)C1
",3.5325,0.794517665662,3.092739132655604
"CCCC[NH2+]CC(=O)Nc1ccc(C)cc1
",1.29702,0.706685739717,2.902631552271409
"CCCC[C@@H]([NH2+]Cc1ccccc1)c1cccs1
",3.743,0.758167500358,3.4508200934279643
"C[C@H]([NH2+]C(C)(C)C)C(=O)c1ccc(Cl)cc1
",2.2731,0.810092635887,3.3528592385753817
"CC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
",4.00972,0.570291084536,2.2610771587636336
"CN(C(=O)CCCCCl)C1CC1
",2.0163,0.481203197344,2.2144415614078383
"Cc1c(NC(=O)c2cnn(C)c2Cl)c(C(=O)N(C)C)nn1C
",1.06952,0.927120650039,2.7136100945872865
"COC(=O)Nc1ccc(NC(=O)c2cccc(NCC(C)(C)C)c2C)cc1
",4.88362,0.6710690539399999,2.0388103693224284
"O=C(CCN1CCN(C(=O)C2CC2)CC1)Nc1ccccc1
",1.5694,0.906113704568,1.724176104439504
"O=C(/C=C/c1cccs1)NC[C@H]1COC2(CCCCC2)O1
",2.9533,0.861924126181,3.577315519094709
"Cc1nccn1-c1cncc(N[C@H]2CCCN(CC(F)(F)F)C2=O)n1
",1.93592,0.913329224843,3.3506811202828146
"Cc1ccccc1-n1c(C)cc(C(=O)C[n+]2ccc(N(C)C)cc2)c1C
",3.63896,0.50668340717,2.504279489463661
"C[C@H](CNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)Nc1ccccc1
",2.5997,0.779937924662,3.743557885486428
"CO[C@@H]1CCCN(C(=O)Nc2cccc(COc3cccc(F)c3)c2)C1
",4.0474,0.84540065443,2.4834347142291726
"Cc1ccccc1C[C@H]1NCCc2ccccc21
",3.42452,0.826229104767,2.4498711819620715
"CC(=O)c1ccccc1NCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1
",4.580419999999998,0.5865899568940001,2.8121094829062088
"Cc1nn(C(C)C)cc1-c1cccc2c1O[C@H](C[NH3+])C2
",1.98482,0.9335341286700002,3.6507100751020056
"CCS(=O)(=O)CC(=O)NC[C@H](C)Oc1ccc(C)cc1
",1.31322,0.833042046013,2.6051342509261812
"CCC[C@@H]1CN(C(=O)Cc2c(C)nn(CC(C)C)c2C)CCO1
",2.72594,0.805237422116,2.927137349387697
"CC(C)(C)[NH2+]CC(=O)OC1CCOCC1
",0.0705,0.697871956841,3.5296955953517597
"O=C(c1cnc2sc(N3CCCCCC3)nn2c1=O)N1CCN(Cc2ccccc2)CC1
",2.4894,0.60502041115,2.3997504494335797
"O=C(Nc1cccc(N2CCCCCC2)c1)N1CCOC[C@@H]1C1CC1
",3.7097,0.884348821712,2.727184233334146
"Cc1ccccc1NC(=O)N(C1CC1)[C@@H](C)c1ccco1
",4.34552,0.869031758898,2.6619558178182814
"CN(C)C(=O)[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
",2.2312,0.576215368416,2.8750832018039136
"C[C@@H](CC(=O)N1CCOC[C@H]1C(N)=O)Cc1ccc(Cl)cc1
",1.6214,0.901927093345,3.005587086924701
"CCOc1ccccc1-c1nc(-c2cn(Cc3ccc(F)cc3)nn2)no1
",3.5812,0.506804230048,2.260353615197321
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCCc2ccc(Cl)cc2)C1
",1.2473,0.761776629815,3.679347365559004
"Cc1cc(S[C@@H](C)C(=O)Nc2ccccc2)ccc1N
",3.69652,0.646979258109,2.256479031145963
"C1=C[C@H](c2cccc(-c3cc(-n4cccn4)ncn3)c2)[NH+]=N1
",1.4305,0.800808948507,3.9037152392949266
"C[C@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21
",3.6061,0.534151606254,3.9825139757240247
"Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@H](c3ccccc3)c3[nH+]ccn3C)CC2)n1
",1.61744,0.610363367487,4.030313203144308
"O=C(Nc1ccc([N+](=O)[O-])cn1)Nc1cccc(Cl)c1Cl
",3.9406,0.6365334015290001,2.0867576787876083
"CC(C)(C)OC(=O)N1CCC[C@@H](c2cc(N)on2)C1
",2.3713,0.844931115755,3.0356413635563038
"CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc3[nH]c(=O)[nH]c3cc2Cl)cc1
",4.1022,0.672538686848,3.2186726408589172
"C[C@H](NC(=O)N(CC[NH+](C)C)Cc1cccc(Cl)c1)c1cnn(C)c1
",1.4908,0.789362882614,3.597133571310048
"CC[C@H](C)NC(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1
",2.9901,0.489342985048,2.7255362916883925
"CCCc1c(Cl)ncnc1S[C@H](C)CCO
",2.9455,0.6252580134960001,3.236351196617341
"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)N[C@H](C)c1cccc(OC(F)F)c1
",5.35122,0.608651842562,2.678931883323939
"CCOC(=O)c1cccc(NC(=O)N2C[C@H](O)C[C@H]2C2CCCCC2)c1
",3.4107,0.7904179947050001,2.938124615541198
"CC(C)c1nsc(NCc2ccc(-n3ccnc3)nc2)n1
",2.8543,0.778651138537,2.6844118423741623
"CC(C)c1ccc(CN2CCC[C@](O)(C[NH+](C)Cc3ccc(F)cc3)C2=O)cc1
",2.5175,0.750502683443,3.730697769936485
"C[C@@H](NC(=O)c1ccco1)c1ccc(-c2cncnc2)cc1
",3.2276,0.7890783079479999,2.5103019088753467
"C=CCN1C(=O)N=C(N)[C@]12CCC[C@H](C(F)(F)F)C2
",2.4565,0.786480648318,4.576189588852097
"Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1
",3.89274,0.5711531815049999,2.986043626042329
"COc1ccc(NC(=O)C[S@@](=O)Cc2ccc(Cl)cc2)cc1
",3.236,0.8661358807739999,2.390129157634652
"C[C@H]1CCN(C(=O)Nc2cccnc2Cl)C[C@H]1O
",1.9696,0.7704738558059999,3.006177163296063
"Cc1noc(C)c1CCCNC(=O)c1ccc(Cl)cc1Cl
",3.96084,0.816777191011,2.040201180113866
"Fc1cccc([C@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]23)c1
",4.9304,0.70492784506,3.464248180344156
"C=CCc1cc(C(=O)N2CCC[C@H](Cn3nnc(-c4cccs4)n3)C2)ccc1OC
",3.6911,0.527146697205,3.053138376867099
"COc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12
",4.999,0.630066836646,3.094696281712864
"O=C(CNC(=O)OCc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
",3.5036,0.38623263666,2.3375928656294374
"CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
",4.5429,0.4896737396100001,2.053747776016128
"CN1CCO[C@@H](C(=O)N(CC2CCCCC2)C2CC2)C1
",1.8883,0.7930790757359999,2.986358947282456
"COc1ccc2c(C)c(CCC(=O)N[C@@H]3C[C@@H]3C)c(=O)oc2c1
",2.5672200000000003,0.859203119993,2.9418834882999594
"Cc1ccc(C(=O)Nc2cccc(F)c2)c(C)c1
",3.69484,0.832142343523,1.510389272145762
"CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C=C(C)C)c1
",3.222,0.7272652784229999,2.3273857191494685
"CCc1cccc(N[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)c1
",3.8907,0.7698215997329999,2.2504834688931936
"CCC[NH+]1CCCN(Cc2sccc2OC)CC1
",1.2573,0.876661736928,4.397890686260386
"O=C(NCc1cnn(-c2ccccc2)c1)N1CCN(c2ccc(Cl)cn2)CC1
",2.9525,0.729021669208,2.206318801698309
"Cc1cc(C(=O)Nc2ccccc2C#N)c2ccccc2n1
",3.6672,0.760685892202,1.8376684121318103
"Cc1ccc(S(=O)(=O)CCC[NH+]2CC[C@H](NS(C)(=O)=O)C2)cc1
",-0.63478,0.70572586817,4.179584587201059
"COc1ccc(-c2cc(NC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)ccc2OC(F)F)cc1
",4.3561,0.681604941839,3.234020135866759
"Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CCC1
",4.01262,0.810327625498,2.7243585676299715
"C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2C)n1N)c1ccccc1
",2.86722,0.243675496149,2.2638925446626623
"COc1ccc(CN(C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1
",5.0319,0.443574637679,2.117262245517363
"Cc1cnc(N2CCC[C@@H](c3ccccc3)C2)nc1-c1ccnn1C
",3.56952,0.717141449611,2.8855861300675496
"CC[C@H](C)/C([O-])=N/S(=O)(=O)N1CCCc2ccccc21
",1.4889,0.62983295562,3.4709422229541538
"N#Cc1cccc(/C=C/C(=O)NCc2nccc3ccccc23)c1
",3.4360800000000005,0.734753469416,2.250953243550459
"CCc1ccc(N2C(=O)S[C@@H](CC(=O)Nc3ccc(O)cc3C)C2=O)cc1
",3.86022,0.740246940822,2.693529340449686
"Cc1cccc(NCC(=O)N/N=C/c2cccc(O)c2)c1
",2.26282,0.583107528062,2.0069859281244766
"Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1
",2.59304,0.8371809572660001,2.5637288890358008
"Cc1ccc([C@@H](NC(=O)[C@@H]2CCO[C@@H]2C)C2CC2)cc1
",2.98732,0.90632911917,3.3360136954719137
"COCCCNC(=O)c1nc(S(C)(=O)=O)ncc1Cl
",0.2998,0.6132963827269999,2.354120436737187
"CC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
",3.8373,0.774757511724,2.2575242449454755
"O=C1COc2ccc(C3=NN/C(=N\c4ccc(Cl)c(Cl)c4)SC3)cc2N1
",4.0525,0.759088736028,3.1266356433098146
"CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCC2)cc1
",1.6755,0.920735490783,1.7018335589091331
"CC[C@@H](C)n1nc(C)c(CC[NH2+]C(C)C)c1C
",1.98524,0.81207181169,4.005985037375298
"COc1ccc(CCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
",2.6047,0.429246812125,2.43180316251428
"COc1cccc([C@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(O)=Nc4ccccc4N32)c1
",5.33872,0.300673406279,3.2931341161556262
"O=C1OCC[C@H]1Oc1ccc(Cl)c2cccnc12
",2.5825,0.779723374163,2.7868108046035807
"CC(=O)N[C@@H](CC(=O)Nn1cnc2ccccc2c1=O)c1ccccc1
",1.7341,0.738455819286,2.6440724772229363
"CC(C)[C@@H]([NH2+]CC(C)(C)C[C@H](C)O)C1CC1
",1.7815,0.689540457401,4.64667509070126
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)c1cc(F)ccc1F
",2.7795,0.66944442096,2.537884291198969
"COCC[NH2+]Cc1cnoc1-c1cc(F)cc(F)c1
",1.3296,0.813814392726,3.5970515076270813
"CC(C)(C)c1ccc(CS(=O)(=O)Cc2cc(=O)n3cc(Br)ccc3n2)cc1
",3.8695,0.5871912599369999,2.4951852133972743
"Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1-c1cc2ccccc2oc1=O
",4.92892,0.284539921114,2.1347116797970145
"Cc1occc1C(=O)N1CCC[C@@H]1C(N)=O
",0.67792,0.813022397953,2.6545704273865716
"O=C1[C@@H]2CC[C@@H](C2)N1C[NH+]1CCC(n2cncn2)CC1
",-0.5337,0.8395414948219999,5.5094687876007775
"CC[C@@H](NC(=O)[C@H](C)C[NH2+]C)C(=O)[O-]
",-2.5396,0.52516109524,4.803798476842441
"CSC1=N/C(=N\c2ccccc2)C2(CCCCC2)N1C(C)C
",4.8625,0.745239716879,3.4672791753588634
"O=C(NCc1ccncc1)c1c[nH]c2cccc(F)c12
",2.632,0.765067149594,2.1064775991049647
"COc1cc(C(=O)Nc2cccc(N3C(=O)CNC3=O)c2)ccc1OCc1ccccc1Cl
",4.2361,0.488243871259,2.247587690242636
"Cc1nc2cccnc2n1-c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
",4.34472,0.463492695506,2.230483703602397
"Cc1ccc(-c2nc(N)c3c(C)c(C)sc3n2)cc1
",3.86576,0.705989783509,2.080015561811889
"CC(C)Cn1cc(NC(=O)C(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)cn1
",3.1587,0.804932533052,3.4489246222190917
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)c1ccc(NS(C)(=O)=O)cc1
",1.8578,0.8490935324940001,2.794144942547506
"COc1ccc(OC)c(NC(=O)[C@H](C)Nc2cccc(C)c2C)c1
",3.75974,0.82264631296,2.294673637147138
"C[NH+](CCn1cnnc1)Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
",1.8146,0.514526985958,4.011248998320268
"C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccccc1-c1ccccc1
",3.8429,0.869195972599,2.2542302805037817
"CCc1ccccc1O[C@@H](CC)[C@H]([NH3+])c1ccccc1
",3.3896,0.8411269814129999,3.230486115691537
"Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1cccs1
",3.5499,0.255757861589,2.4760039628936674
"C[C@H]1C[C@@H](N(C)CC(=O)Nc2ccc(Br)cn2)C(=O)O1
",1.4184,0.84694616001,3.334734315912369
"O=C(CS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
",0.3238,0.825072814346,2.5283213127398625
"O=C(NC[C@H]1CCC[C@H](O)C1)c1ccnc(OC2CCCCC2)c1
",3.074,0.8586716653859999,3.0695237720633965
"C#CCNC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)nc1
",1.9269,0.859415264262,3.115707312915365
"CSc1cccc(NC(=O)C2CCCC2)c1
",3.5372,0.792839042964,1.7420033248466602
"CC[C@@H](C)C(=O)N(NC(=O)c1ccccc1)[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O
",2.5468,0.567987047534,3.133926156470052
"O=C(Nc1ccccc1-n1cnnn1)[C@H]1CC(=O)N(CC(F)(F)F)C1
",1.0116,0.897017608626,2.921292109293804
"Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(C)n2C)n1
",4.29864,0.664587857139,3.447802734059949
"O=C(C1CCC1)N1CCCC[C@H]1[C@H]1CCCC[C@H]1O
",2.7187,0.82972367876,3.1371909827991318
"COc1cc(NCCC[C@H](C)[NH3+])c2ncccc2c1
",2.0659,0.785011626886,3.165136629828491
"Cc1ccc(N2C[C@H](C(=O)Nc3cccnc3Cl)CCC2=O)cc1C
",3.73354,0.826746245977,2.5768314499531435
"CCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1
",3.2464,0.625497005951,2.178573772207942
"C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCCN1C(=O)c1ccnnc1
",2.3845,0.917720153503,3.324979016818641
"COc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccn3)cc2)cc1
",2.821,0.634656243802,1.8555400446626609
"Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2F)c([N+](=O)[O-])c1
",3.46342,0.470483780672,2.1960378291554665
"COc1ccc(-c2cc(COC(=O)c3ccc4ccccc4n3)no2)cc1
",4.2554,0.475216515283,2.1142556599879736
"C[C@@H]1SCCC[C@@]1([NH3+])C(N)=O
",-0.6321,0.580337618328,4.995724195617293
"CC[NH+]1CCC[C@H](NS(=O)(=O)C[C@@H](C)CCl)C1
",-0.1521,0.687508374294,5.189749312308036
"CCCCS(=O)(=O)NCc1nc(C(F)(F)F)cs1
",2.3814,0.8779536637350001,2.602742349068837
"O=C(CCl)N1CCO[C@H]2CCCC[C@H]21
",1.3952,0.628303425904,3.194392707611671
"CC(=O)N1CCc2cc(S(=O)(=O)/N=C(\[O-])c3cc(F)cc(F)c3)ccc21
",1.3696,0.601460239257,2.8872578751624687
"Cc1nc(COc2ccccc2C(=O)N[C@H]2CCOc3ccccc32)no1
",3.21062,0.7357545368199999,2.7252140376259284
"CC(C)(CO)Nc1ncnc(N)c1[N+](=O)[O-]
",0.1498,0.5057760431480001,2.758385837985694
"Nc1c(N2CCCC2)c2ccccc2oc1=O
",1.9754,0.7649203787759999,2.2586577906317657
"COc1ccc(-c2noc(C[NH+]3CC[C@@H](C(N)=O)C3)n2)cc1
",-0.3647,0.814564788658,4.015974764820575
"O=C(OCc1ccc(Cl)cc1)C1=CN2CCS(=O)(=O)N=C2C=C1
",1.8808,0.781141320686,2.766959891317029
"Cc1ccc(Cl)cc1NC(=O)CCn1c(=S)oc2ccccc21
",4.95441,0.650624342565,2.14872486173123
"CCc1nc(C)ncc1C(=O)Nc1cnc2ccccc2n1
",2.54292,0.8008155780740001,2.318969511032911
"CCOC(=O)c1c([O-])n(C)c2ccccc2c1=O
",0.7888,0.7463330018529999,2.5177102454581632
"Clc1ncc(Br)c(N2CCc3ccccc32)n1
",3.5867,0.735172801276,2.4131865190462083
"CC(=O)NCCCc1nc(-c2ccc(F)c(F)c2)no1
",2.0835,0.855581129824,2.099464147039789
"N#Cc1ccc(C(=O)NNC(=O)N[C@H]2CCc3c(O)cccc32)cc1
",1.89538,0.630893021568,2.7531075031956767
"COc1ccccc1C(=O)NC[C@@H](c1ccc(C)cc1)N1CCOCC1
",2.80692,0.861108591805,2.3565411757676347
"CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
",2.9385,0.682368757441,3.454285169963628
"CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)CS2
",1.8076,0.895184883156,2.8601706534971303
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@H]1CCCOc2cc(C)c(C)cc21
",2.38534,0.8938610974339999,4.27761360646222
"[NH3+]CCCOC1CC[NH+](C2CCS(=O)(=O)CC2)CC1
",-1.7405,0.6270701235239999,4.755254071729644
"COc1ccc(C(=O)N/N=C(/C)c2ccc(OC)c(OC)c2)cc1OC
",2.875,0.603459268509,1.891121797155968
"Cc1nc(C)c([C@H](C)N2CCC(OCCC[NH3+])CC2)s1
",1.93394,0.821330856104,3.64172491026684
"CCCCC(=O)NC(=S)Nc1cccc(Cl)c1C
",3.65162,0.8074299724840001,1.9128961167297491
"CCc1sc(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)cc1C
",2.13652,0.844150820005,3.6799431718829942
"COC(=O)CN(C(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(C)C
",2.9625,0.8016867429729999,1.8269198740790438
"O=C(COC1CCCCC1)NC1(c2ccc(F)cc2F)CCOCC1
",3.4360000000000004,0.8637738315100001,2.6227108515612585
"CC(=O)Nc1cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)ccc1O
",5.3526,0.265010768926,2.378973238592049
"COC(=O)[C@@H](C)Oc1ccc(CN2CCO[C@H](c3cnn(C)c3)C2)cc1
",1.9339,0.738833120824,3.133944781861364
"COc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@H]2C=CC[C@@H]21
",2.8852,0.876458843256,3.643115200009338
"Cc1ccccc1[C@@H]1CN(Cc2ccc(O[C@@H](C)C#N)cc2)[C@H](C)CO1
",4.2479,0.776026912481,3.3748073568741037
"COc1ccc(C(=O)N/N=C/c2ccccc2OCC#N)cc1
",2.36148,0.6561352574679999,1.9946971156311784
"O=C(NCc1nnc([S-])n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
",3.1448,0.8105389618340001,4.051067269616889
"C[C@H]1C[C@@H]1NC(=O)NCC(C)(C)c1ccc2c(c1)OCO2
",2.4005,0.89518556869,3.1220520951368482
"C[C@H](c1ccncn1)[NH+](C)Cc1c[nH]nc1-c1cccc2ccccc12
",2.7958,0.581598491074,4.141280983852829
"CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccccc3C)C2=O)cc1
",4.22739,0.623362599024,2.2538219025300457
"CN(CCCOc1ccc(F)cc1)S(=O)(=O)c1cnn(C)c1
",1.6488,0.7315707421809999,2.160522348359517
"Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F
",2.8631,0.631539532623,2.71763125004623
"O=C(NCc1c(F)cccc1OC(F)F)c1csc([N+](=O)[O-])c1
",3.3268,0.630907435977,2.557972740006802
"CCN(CC)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)cc3OC)C2=O)cc1
",3.2164,0.535176998661,2.3676441329405016
"Cc1ccc(NC(=O)Cn2cnc3cc(Cl)ccc3c2=O)c(C)c1
",3.30544,0.78065213475,1.9127432517512128
"Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(O)cc3)n2)cc1F
",2.86362,0.7732698469779999,2.207850255195529
"C[C@@H](CNC(=O)c1nccnc1N)Oc1ccc(Cl)cc1
",1.9095,0.885657955064,2.5982799377661308
"COc1ccccc1N1CCN(C(=O)c2cc(C#N)c([O-])nc2C)[C@H](C)C1
",1.6948,0.8284241726430001,3.190272109680457
"O=C(Nc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1)c1ccco1
",4.4022,0.65961937213,2.133400158527408
"O=S(=O)(CCCOCC(F)(F)F)c1ccc(Cl)c(Cl)c1
",3.7361,0.712689613275,2.2682728345786654
"CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1
",1.53768,0.821296519041,1.9376633240887295
"O=C(NCc1nccc2ccccc12)c1cnn(-c2cccc(Cl)c2)c1
",4.0039,0.575390289063,2.2109082344029307
"[NH3+]Cc1ncn([C@@H]2CCOC3(CCC3)C2)n1
",0.2942,0.801795611244,4.7813924098291904
"Cc1cccc(C)c1OCc1nnc(SCc2cccc([N+](=O)[O-])c2)n1N
",3.38824,0.28160659134300003,2.3494030873440934
"CC(=O)N[C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C
",1.3482,0.6234662019899999,2.8823027930424185
"O=C(CSc1nncs1)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F
",2.2429,0.852433199224,3.4104882558401126
"Cc1sc2[nH]c(/C(Cl)=C/c3cc([N+](=O)[O-])ccc3Cl)nc(=O)c2c1C
",4.89994,0.482109429596,3.0116326841404435
"COc1ccc(Cl)cc1C(=O)[C@@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1
",5.6155800000000005,0.506769560978,2.7379591146506708
"CCC[C@H]1C[C@@H]1NC(=O)CCc1ccc(Cl)cc1
",3.5774,0.816456485218,2.7398032266444794
"CCC[C@H]([NH2+][C@H]1CCN(C(C)=O)C1)c1ccc(Cl)cc1Cl
",3.0188,0.8757106723970001,4.016229548717749
"C[C@@H]([NH3+])CCNC(=O)c1ccncc1Cl
",0.4853,0.8035143235150001,3.261982906421212
"COC(=O)c1ccc(C(=O)N(C)[C@H](C)c2ccc(Cl)cc2Cl)cc1
",4.6132,0.709700984888,2.3714937447318634
"CCc1ccc([C@@H](CNC(=O)N2CCC[C@@H](CCO)C2)[NH+](C)C)cc1
",1.2386,0.70260640324,3.7952848416126574
"Cc1sc2nc(NCCO)[nH]c(=O)c2c1C
",1.00564,0.757050963623,2.572647776047633
"Cc1ccc(C(N)=O)c(OCC(=O)Nc2ccc(C)c(F)c2)c1
",2.55894,0.8873679482819999,1.8472166960507581
"COC(=O)CNC(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2Cl)c1
",2.985,0.7398168423229999,2.737469156632047
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(Br)cc1
",2.8126,0.900601102561,2.8979009818832484
"CC(C)(C)OC(=O)N1CC[C@@](C)(c2nc(-c3cnccn3)no2)C1
",2.4251,0.8336655558059999,3.312630938055187
"CC(C)(C)C[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1
",2.1334,0.832036534093,2.940386351407213
"CCCCC(=O)N1CSC[C@@H]1C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1
",1.0417,0.715728670654,4.522265070323052
"CC[C@H](C)NC(=O)N[C@@H](CC(=O)OC)c1cccc(Br)c1
",3.151,0.758341148771,2.8205588800035226
"Cc1nc(C2CCN(C(=O)[C@@]34CC[C@@H](C[C@@H]3Br)C4)CC2)n[nH]1
",2.7728200000000003,0.813342117482,4.760213873692258
"COCC(=O)C1CCN(C(=O)c2ccc(Cn3c(C)cs/c3=N/C(=O)c3ccccc3F)o2)CC1
",3.44722,0.485969856549,2.8124902865655517
"O=C1Nc2ccccc2N(O)N1c1ccc(CCO)cc1
",2.3841,0.809439003172,2.450074389662939
"c1cc(CN(C2=[NH+]CCCS2)C2CC2)ccn1
",0.6195,0.866106336741,3.6514819664559415
"Cc1ccc(C[NH+](C)Cc2cnc(N)s2)o1
",0.84162,0.842817802696,4.3646115462676915
"C[C@@H]1CCOCCN1C(=O)NCc1ccc(F)cc1
",2.1461,0.893943948564,2.4502315016233642
"O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1
",4.6951,0.544526223649,2.4151237036023967
"CCCNC(=O)NC(=O)CSc1nncn1-c1cccc(Cl)c1
",2.2486,0.779178188805,2.2316782345122963
"Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CNC(=O)N2)cc1F
",0.61742,0.7864982301729999,3.092643790638755
"COCCNC(=O)Cn1cccc1[C@@H](C)[NH3+]
",-0.4464,0.669846346397,3.422928119694264
"C[C@@H](NC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1
",4.596,0.7839695489990001,2.365603420816269
"Cc1ccccc1[C@H](C(=O)NCC1CCC(C(=O)[O-])CC1)N(C)C
",1.27022,0.8618323342470001,3.0804764343499365
"O=C(NCC1(c2ccccc2)CC1)C(=O)Nc1ccc(OC(F)F)c(F)c1
",3.2136,0.7472972627009999,2.296664423376484
"Cc1csc(=O)n1CCC(=O)NNC(=O)[C@H]1CCCO1
",-0.06527999999999999,0.784877311695,2.9707304047723344
"O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1
",3.2260000000000004,0.687941071282,2.2377141048482763
"CC(C)CNC(=O)N1CC[C@@H](c2ccccc2)[C@H](C)C1
",3.4776,0.879247980951,2.8008334118164657
"Cc1n[nH]c(SCC(=O)Nc2ccccc2C[NH+](C)C2CCCCC2)n1
",2.19132,0.651591790435,3.8965547142291737
"Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O
",3.3545,0.479381346131,3.4624651262212307
"COCc1ccccc1CNC(=O)c1cc(F)c(F)c(F)c1F
",3.3194,0.5104220519,2.1629243883584484
"Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)OC3CCCC3)CCO2)n1
",1.3607200000000002,0.918010086086,3.7594033362491466
"COC(=O)N[C@@H](C(=O)[O-])C1COC1
",-1.8927,0.593648840699,3.678665445362574
"C=CCNC(=O)NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O
",-0.016,0.7719430516050001,2.690739772973833
"Cc1nc2cc(NC(=O)c3cccnc3OCC(F)(F)F)ccc2o1
",3.72462,0.7530231134440001,2.3629222251876314
"Cc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3ccc(Cl)cc3)c2C)cc1
",4.14476,0.371528282269,2.153092271948577
"Cc1ccc(C(C)C)c(OCC(=O)N[C@@H](CO)c2ccccc2F)c1
",3.48612,0.789697298416,2.5673409291695783
"Cc1cc2c(N3CCC(CS(N)(=O)=O)CC3)ncnc2s1
",1.50462,0.932018276922,2.654920804265286
"Nc1ccc(N2C(=O)N[C@@H]3CCCCC[C@@H]3C2=O)cc1
",2.2739,0.772200232438,2.9999160752057086
"CCOc1ccc2nc(Nc3nc(C)c(C(=O)OC)c(C)n3)nc(C)c2c1
",3.27396,0.674573957826,2.4689733464534065
"O=C(CCC[C@H]1CCCO1)c1cccc(C(F)(F)F)c1F
",4.3765,0.570755441344,2.803984622386011
"OC1(Cc2ccccc2Cl)[C@H]2CCCC[C@H]21
",3.4336,0.816974743054,3.3549465904311973
"C[C@@H](CCO)N(Cc1ccccc1)C(=O)Nc1cccc2cnccc12
",4.0398,0.680192534657,2.672840868075326
"CCCNC(=O)N(Cc1ccc(OC)cc1)Cc1ccco1
",3.41,0.835262480899,1.9621673132307131
"Cc1[nH]c2ccc(C(=O)NC[C@H](CCO)CC(C)C)cc2c1C
",3.55924,0.7134504291789999,2.8219988878492366
"CCC[C@@H]1CN(C(=O)CN(C)C(=O)COC)CCO1
",0.1187,0.707108502907,2.8291499434379577
"COc1ccccc1-c1noc([C@H]2CCCN2C(=O)Nc2cc(C)ccc2C)n1
",4.73104,0.6634077863050001,2.651065675480435
"CCCN(CC(=O)N(C)C)c1ccc2ncc([N+](=O)[O-])n2n1
",0.9421,0.590387835713,2.940094895648297
"Nc1ccc2c(c1)CC[C@@H]2[NH2+][C@H]1CC=CCC1
",1.9282,0.593813537386,4.458612011452397
"Cc1nc(-c2cccnc2)sc1[C@H](C)[NH2+]CC1(C2CC2)CCC1
",3.71822,0.853193668128,3.883320950402068
"C=C(C)[C@H](CSc1ccccc1C)[NH2+]C
",2.22502,0.598384533996,3.849657578091005
"CC(C)CCNC(=O)NCCC(=O)NC1CCCC1
",1.7806,0.663868289546,1.9789987258176964
"CN(C[C@@H]1CCC[NH+]1CCN1CCCC1=O)C(=O)OC(C)(C)C
",0.523,0.817376691446,4.4589208509373215
"CC(C)CC(=O)NCCc1cccc(Cl)c1
",3.0448,0.831403596478,1.6914281956280508
"CC(=O)c1c(F)cccc1N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",1.839,0.645561577669,3.3320084793205385
"Cc1cccc(O[C@@H](C)CNC(=O)N[C@H]2CCS(=O)(=O)C2)c1
",1.24862,0.862762889074,3.0098158385009937
"CCC[C@H](C#N)NC(=O)C[C@H](C)COC
",1.46748,0.701618119095,3.3346740868772944
"C[C@H](O)CNc1c(C#N)nnc2ccccc12
",1.29418,0.836316624074,2.9001013835291456
"CCc1nn(C)cc1CNC(=O)[C@H](C)NS(=O)(=O)c1cccs1
",1.0272,0.785470001511,3.0264186680690166
"O=S(=O)(Nc1nc2ccc(Br)cc2s1)c1ccc(Cl)s1
",4.5745,0.658476636274,2.3161267844024263
"CCn1cc(C[NH+]2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)c(C)n1
",1.63662,0.8145038436740001,4.113000410023002
"CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1
",4.178,0.437446151727,2.050475556979721
"CC(C)Oc1ccc(CNc2cnn(CC(=O)N3CCOCC3)c2)cc1
",2.1412,0.8242112933589999,2.2430608740790454
"O=C(C[C@@H]1COCC[NH2+]1)N1CCOc2ccc(CO)cc2C1
",-0.7478,0.805303041655,3.8640252261830383
"C[C@@H]1CCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C[C@H](C)C1
",2.8499,0.899393015131,3.1703753094650984
"CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
",4.1323,0.620090586819,2.172542165140859
"C[C@@H]1CO[C@H](CO)CN1C(=O)c1ccc(F)c(Br)c1
",1.81,0.90496176291,3.1630964204736363
"COc1ccc(N2CCN([C@@H]3CCCN(C(=O)C[NH3+])C3)CC2)cc1
",0.0501,0.869184673554,2.9355713264143937
"CCc1cccc(C)c1NC(=O)CSC[C@@H](O)CO
",1.5823200000000002,0.7168219826860001,2.6495573398876626
"COc1cccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2[O-])c1OC
",2.7962,0.576287985402,2.6920314053886187
"CS(=O)(=O)O[C@H]1CCCN(S(C)(=O)=O)C1
",-0.6134,0.656309172165,2.9349628169422104
"CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](Cc2ccco2)C2CCCC2)CC1
",1.29948,0.791346836636,4.333841305535777
"CCCC[C@H](CCC)NC(=O)c1cnc2c(C)cccn2c1=O
",3.0916200000000003,0.843129296944,2.7861911612008843
"C[C@@H]1CCC[C@@H](C)C1NC(=O)CN(C)C(=O)c1cccs1
",2.761,0.924416103857,3.167615490362312
"COc1ncccc1C(=O)NC[C@H](C)S(N)(=O)=O
",-0.503,0.780346589581,2.8749300353728118
"Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)[C@@H](C#N)c1ccc(F)cn1
",4.2963,0.754105709119,3.35060374271156
"CCOc1ccc(Cc2nc3sc(CC)cc3c(=O)[nH]2)cc1
",3.5365,0.7651193041300001,2.2383739066373067
"Cn1ccc(NC(=O)C(=O)N2CCC([C@H](O)c3ccccc3)CC2)n1
",1.3308,0.833152765546,2.845496452274766
"Cc1oncc1C(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c1
",4.7873199999999985,0.5474438049270001,3.2711929820815295
"O=C(CNC(=O)c1ccccc1I)Nc1cnn(C[C@H]2CCCO2)c1
",2.0352,0.658001050262,2.7506100763267707
"Cc1[nH+]ccn1CCC[NH+]1CCC2(CC1)[C@@H](C(=O)[O-])CC(=O)N2C
",-2.35358,0.692454636679,6.121563170857439
"CC[C@@H]1C=CCN1S(=O)(=O)c1sc2c(c1C(=O)[O-])CC[NH2+]C2
",-0.9298,0.7505831663500001,4.991770942608007
"O=c1cncc(-c2ccccc2C(F)(F)F)[nH]1
",2.4557,0.83127875481,2.3696403952611766
"C[C@H](NC(=O)NCc1cccs1)c1cccc(OC(F)F)c1
",3.9099,0.8174135120839999,2.5734500013071084
"Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cccc1[N+](=O)[O-]
",4.24032,0.621736434338,2.1933378506676746
"C[C@@H](CS(C)(=O)=O)N(C)S(=O)(=O)c1ccc(F)cc1Cl
",1.5327,0.820153224594,2.8948270111071746
"C[C@H](SCc1ccccc1)C(=O)N[C@@H](C)c1cccc(F)c1
",4.3248,0.82346062738,2.5804771044164627
"C[C@@H](CCNC(=O)N1CCNC(=O)C1)c1cccc(C(F)(F)F)c1
",2.3404,0.8824971336,2.8585813294548323
"Clc1cccc(N2CCCC2)c1C[NH2+]Cc1ccccn1
",2.5988,0.918201733098,2.9497962258912267
"Cc1ccc2nc(CSc3nnc4[nH]c5ccccc5n34)cc(=O)n2c1
",2.81922,0.4959880012740001,2.708808639261232
"C[C@H](CC(=O)N(C)C1CCCCC1)c1ccccc1
",3.9713,0.773125093582,2.3747315016233643
"Cc1c(C(=O)Nc2ccccc2Oc2ccccc2)cnn1C
",3.77312,0.7742271598129999,1.8303453673794292
"Cc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
",3.91802,0.659765483152,1.776624886300528
"COc1c(C)cccc1C(=O)NCc1ccc(C(=O)[O-])cc1
",1.29712,0.912352802533,2.1744774555474127
"COCc1ccc(CNC(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",2.1518,0.928085558422,2.747768747566825
"C[C@]1(C[NH2+]Cc2ccc(I)cc2)CCCO1
",1.9237,0.842921676065,4.117183987739262
"Nc1ccc2nc(-c3ccc4ccccc4c3)oc2c1
",4.2302,0.500049194529,1.9329436963040827
"COc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(C)C)CC2=O)cc1
",4.2214,0.654543475256,2.588989871918219
"C/C(=N\NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(N2CCOCC2)cc1
",4.3012,0.477578236179,2.433789892968768
"COc1ccc(CNC(=O)NC[C@@H](O)c2ccco2)cc1OC
",1.8296,0.728472521913,2.5268452107570987
"C[C@@H](Oc1ccc(F)cc1Br)C(=O)NCC(C)(C)O
",2.2426,0.870391933088,2.6414492452131064
"c1ccc2c3c(ccc2c1)[C@@H]([NH2+]Cc1ncc[nH]1)CCCO3
",2.5402,0.7783402315569999,3.760355099434787
"Cc1cccc(C2(NC(=O)NCc3nnc4n3CCC4)CCCC2)c1
",2.80142,0.89390596279,2.623967990655041
"COC[C@@H](O)C[NH+](C)Cc1cc(Br)ccc1O
",0.1767,0.7204085957140001,4.281153202087848
"CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(C)o2)C2=C([O-])CCCC2=N1
",4.5939999999999985,0.668144905596,3.6775405529602665
"O=C(NCc1ccc(OC2CCCCC2)cc1)N1CCC[C@@H](CCO)C1
",3.7021,0.790379761073,2.6321880259700627
"Cn1cccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Cl
",3.9668,0.7512073017199999,2.851035255344451
"CN(CC1CC[NH+](CCc2ccc(Cl)cc2)CC1)C(=O)c1n[nH]c2c1CCCC2
",2.5515,0.75985690523,3.5303720643783683
"C[C@@H](CCCO)[NH2+][C@H]1C[C@H]2CC=C[C@H]12
",0.6754,0.634327998591,5.25741251477278
"Cc1ccncc1[N-]S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
",2.34822,0.929293039594,3.3087172877667337
"CC(=O)c1ccc(Sc2nnc(C3CC3)s2)c([N+](=O)[O-])c1
",3.6775,0.461298388775,2.521087652262409
"Cc1ccc(N2C[C@H](Cc3ccccc3)[NH+](CCC(=O)[O-])CC2=O)cc1
",-0.02218,0.817793418441,4.090425862942446
"CC1CCN(C(=O)C2CCC2)CC1
",2.045,0.608781974216,1.7940589807780576
"CC[C@@H](C)C[C@@H](C)Nc1nc(Cl)ncc1F
",3.5057,0.7888593231559999,3.2860737904700112
"COc1ccccc1C[C@H](C)N(C)C(=O)Nc1cccc(F)c1C
",4.23762,0.855025501358,2.5459582525317543
"C[C@@H](NC(=O)NCc1cscn1)C1CC1
",1.7408,0.825986198911,2.908193332580419
"CC(=O)NC[C@@H]1CCCN(C(=O)Nc2ccccc2-n2nc(C)nc2C)C1
",2.2641400000000003,0.865283360549,2.839851704822157
"C[C@H]1CCN(c2cc(-n3cccn3)nc(N)n2)C[C@@H]1O
",0.4516,0.842952244121,3.4197411764202834
"C[NH2+][C@@H]1COC[C@@H]1c1nc(CCC(F)(F)F)no1
",0.2401,0.868168065427,4.576879317142216
"CCCCCC[C@@H]([NH3+])CN(C)C
",1.1289,0.582261788043,3.5804580938656576
"CC(C)C[C@@H](NC(=O)c1cccn(C)c1=O)c1nnc2n1CC[NH2+]CC2
",-0.3865,0.7878594768880001,3.927319072501039
"Cc1cc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)ccc1N1CCCC1
",2.78842,0.760472391521,2.7395875386589448
"O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)c1scnc1C1CC1
",0.3355,0.700193215377,3.783802161528437
"COc1ccc(N2CCN(C(=O)c3csc(C(C)C)n3)[C@H](C)C2)cc1
",3.626,0.814688518581,2.6952536477553415
"CCC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc1
",3.8244,0.79886206977,2.2104897188931933
"COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2CCCN2[C@@]32C(=O)Nc3c(Cl)cc(C)cc32)c1
",3.09682,0.669221694248,4.2506319426254455
"O=C(C[C@H]1C=CCC1)NNC(=O)c1cccnc1
",1.1989,0.628182515372,2.776455479159795
"CC[NH+](Cc1ccc(CC(C)C)cc1)C1CCC([NH3+])CC1
",1.843,0.806642057768,4.4509328712733005
"C[NH2+]C1(CCNCc2sccc2C)CCCCC1
",2.4323200000000003,0.761452359686,3.545187023625052
"CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2ccccc2n1-c1ccccc1
",4.9222,0.442641430804,2.727426379836322
"C[C@H]([NH2+][C@H](C)c1ccccn1)[C@@H]1CCC[NH+](C)C1
",0.0192,0.796911110739,5.5005820383304735
"O=c1[nH]c(-c2cnccn2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2
",2.8465,0.7253854682809999,2.695648795478593
"CC(C)n1nccc1C(=O)Nc1c[nH]cc(Br)c1=O
",2.1671,0.910497437686,2.9453016062464124
"CCN(CC(=O)NCc1cccs1)C(=O)C[N+]12CCN(CC1)CC2
",0.3588,0.7380244420100001,3.740412066377778
"Cc1c(NCC(C)C)c(CO)nn1C
",1.28872,0.7731057227120001,2.6698190472306003
"CCN([C@@H](C)CS(=O)(=O)CC)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",2.0501,0.778920790091,3.536140442217069
"COc1ccc(NC(=O)Cn2nc3ccc(C(=O)Nc4ccc(C)cc4)cn3c2=O)cc1
",2.70402,0.4860250823,2.148360220840569
"O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2ccc3c(c2)OCO3)CCCCC1
",3.6952,0.678245912269,2.327892600377448
"O=C([O-])c1cccnc1C(=O)Nc1ccc(Cl)cn1
",0.7458,0.907309066863,2.5237064181253874
"CN(C)c1nc(N2CCOCC2)n/c(=N/N=C/C2=c3ccccc3=[NH+]C2)[nH]1
",-2.8415,0.469455734681,4.078781268556619
"CCCN1C(=O)N[C@](C)(CC(C)C)C1=O
",1.753,0.7270975605259999,2.8496847104333347
"CCc1ccccc1OCC(=O)Nc1cc(Cl)ccc1N(C)C
",3.9859,0.838995092489,1.9166652537430642
"CNC(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2Cl)c1
",2.58878,0.870268551582,1.9223735617397324
"CCS(=O)(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1
",2.018,0.841054211328,2.761987623161124
"N#C[C@@H](C(=O)NC1CCCC1)C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
",3.5765800000000003,0.792278814233,3.5760683236100697
"CCCN(C(=O)c1cccc(F)c1F)C1CCC([NH3+])CC1
",2.3701,0.911690611122,2.9302295620767325
"CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)C1
",1.2952,0.614382051526,3.378942041294166
"O=C1CCC[C@H]1[C@@H]1CCC[NH+]1CC1CCC1
",1.203,0.770485553131,4.947016490096748
"COc1cccc(CC[C@@H]2CCC[NH+](C3CCN(Cc4cccnc4)CC3)C2)c1
",2.9823,0.77520278118,3.880497392277968
"COc1ccc(/C=N/NC(N)=S)c2ccccc12
",2.0155,0.505249041942,2.1018923490688373
"Cc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C
",2.81422,0.640325578125,2.88582704587898
"CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(Cl)cc1)NC(=S)N[C@H]2c1ccc(Cl)cc1
",3.2903,0.501905484785,4.0920345751743215
"C[C@@H]1CCC[C@@]2(CC1)CC(=O)NC(=O)[C@@H]2C
",2.2556,0.641610269537,4.17787517062389
"O=C1C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)[C@H](c2ccccc2)O1
",1.293,0.864920000134,3.204336441746654
"Cc1n[nH]c(-c2ccc(NC(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1
",2.42122,0.891298861106,3.2189320428223613
"C[C@H]1CO[C@H](CO)CN1Cc1cccc(Cl)c1F
",2.0607,0.919173870074,3.2133654709883706
"CCC(CC)[C@H]1C(=N)NC(=O)N1CC(C)C
",2.44967,0.7412655550020001,3.8190427550588986
"COc1ccc(C(=O)CCC(=O)N2C[C@@H](C)CCC[C@@H]2C)cc1F
",3.8343,0.744303740737,2.8652048909445167
"CCOC[C@@H]1CCC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)C1
",1.749,0.841036063839,4.09233417637676
"CC(=O)N1CCC(NC(=O)C[NH+]2CC[C@H](COCc3ccccc3)C2)CC1
",0.2351,0.736059579823,3.8734423736983836
"COc1ccc2nc(NC(=O)CNC(=O)N3CCN(c4cccc[nH+]4)CC3)sc2c1
",1.5893,0.649780452384,3.0394973749132577
"C[C@H](NC[C@@H](c1cccc(F)c1)N1CCOCC1)c1ccc(F)cn1
",3.0839,0.8607531921539999,3.100232588865405
"Cc1ccccc1C[NH+]1CCCC[C@@H]1[C@@H]1CCCC1=O
",2.30162,0.8970978357080001,4.377403900094875
"CC[C@H](C)[C@@H](C)NC(=O)C(=O)Nc1ccc(F)c(-n2nnnc2C)c1
",1.59912,0.806325907903,3.174297407869932
"CCO[C@H](C)c1nc(CN(C)c2nc(C3CC3)no2)cs1
",3.1374,0.772188149094,3.5287884123424007
"CC(=O)N(C)c1ccc(OC(=O)c2cnc3c(C)cccn3c2=O)cc1
",2.20482,0.535255168169,2.3539314125405824
"O=C(OC[C@H]1CC(=O)N(C2CC2)C1)C1CCN(CC(F)(F)F)CC1
",1.8148,0.716299625247,3.0363869238604257
"C[C@H]1CCc2c(sc(NC(=O)c3c(I)cnn3C)c2C(N)=O)C1
",2.5622,0.7121387716869999,3.1134340526844024
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
",1.2746,0.755809799206,4.843642993108012
"COc1ccnc(N2CCN(Cc3nc(C4CC4)no3)CC2)n1
",1.0678,0.8209947967319999,2.442203837267749
"CCN[C@]1(C(=O)OC)CCC[C@@H]1CC[NH+]1CCC(C)CC1
",1.0127,0.729369416644,4.9212675741639575
"C/C(=C\c1c(Cl)nc2sccn12)C[NH2+]C1CC1
",2.1783,0.909006280469,4.074156004917478
"CCOC(=O)CN(CC1CC1)c1ncnc2[nH]ncc12
",1.1324,0.805824661318,2.7650267265655266
"CC[C@H](Nc1cc(C)nc(COC)n1)c1ccccc1O
",3.2002200000000003,0.840926437394,2.865912010777864
"COc1ccc(F)cc1NC(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C
",4.43852,0.692203013115,2.1523439834293896
"OC[C@@H](O)CS[C@@H]1C[NH2+]C[C@H]1O
",-2.6207,0.416335906307,5.500923927022778
"O=C(c1ccc(Cl)c2cccnc12)N1CC[C@H](Nc2ccccc2)C1
",4.2148,0.737662955854,2.509037131121289
"COc1cc(C(=O)Oc2ccc(C(C)=O)cc2)cc(OC)c1OC
",3.1342,0.454105890348,1.8097691676263832
"CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(C(=O)c2ccco2)CC1
",3.4957,0.549141883322,3.9955602283662386
"Cc1csc(C[S@](=O)[C@@H](C)C(=O)Nc2ccccc2Cl)n1
",3.3808199999999995,0.8881364233589999,3.217738567285388
"CC(C)[C@@H](C(=O)N1CCc2c(sc(N)c2C#N)C1)N1C[C@H](C)O[C@H](C)C1
",2.22048,0.876882169976,3.8514330310856937
"CCn1c(NCCCO)nc2c1c(=O)n(C)c(=O)n2C
",-0.7521,0.734921683929,2.503213231288873
"O=C([O-])c1ccc(-c2ccc[nH]c2=O)cc1
",0.4054,0.803157426145,2.4823361676560243
"N[C@H](Cc1nc2ccccc2s1)[C@H]1C[NH+]2CCN1CC2
",-0.2512,0.846799541516,5.30019238603624
"COc1ncccc1-c1nn(CC(=O)Nc2cnn(C)n2)c2ccccc12
",1.8741,0.584739047739,2.6434626482285553
"CN(CCN(C)C(=O)c1cccc(-n2cncn2)c1)C(=O)OC(C)(C)C
",2.2062,0.8198342274670001,2.446411938001038
"O=C(NC1CCCCC1)C1CCN(c2ccccc2)CC1
",3.3519,0.90663349773,1.74716843432795
"CC(C)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
",3.6827,0.906751794241,2.1305314406287383
"CCOCCOc1cccc(C[NH2+]C)c1
",0.7951,0.6864773617219999,2.8957159452797665
"N#C[C@@H](C(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc(F)cn1
",4.04858,0.746036421874,2.9157407700142723
"CCn1cc(C(=O)N(C)[C@H]2CCc3ccccc32)cn1
",2.6625,0.855606297312,2.7660423480921725
"CCSc1nnc(N)n1CC(=O)Nc1oc(C)c(C)c1C#N
",1.69252,0.8098722009479999,2.8208541264175264
"O=C(CN1CCN(C(=O)NCc2ccc(-n3cccn3)cc2)CC1)N1CCCC1
",1.3219,0.836655788569,2.1920308943719053
"N#CCCCC[S@@](=O)Cc1coc(-c2ccc(F)c(F)c2)n1
",3.56238,0.712742233032,3.2821743189249735
"CC(C)C[C@@H]([NH2+][C@@H](C)CS(C)(=O)=O)c1ccc(Cl)cc1
",2.4237,0.839098177419,3.9160285341469656
"CC(C)C(=O)Nc1cc(C(=O)NC2CCCCCC2)nn1-c1ccccc1
",3.9194,0.759328374197,2.148505782017841
"C[C@@]1(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)CCS(=O)(=O)C1
",-0.0009,0.7486216555490001,3.7729744862411216
"CCN(CCC(=O)[O-])C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",-1.8385,0.593342839276,4.898593647357311
"Cc1ccc(N)c(N[C@@H](C)c2ccccn2)c1
",3.14532,0.78108656092,2.4501908066060683
"O=C1Cc2cc(NC(=O)Nc3ccc(F)cc3Cl)ccc2N1
",3.6177,0.770691154583,2.0778948212066077
"Cc1ccc(C[NH2+][C@H](C)c2nccs2)c(OCC(F)(F)F)c1
",3.21722,0.8690788509890001,3.757120753452901
"CCN(CC)C(=O)Cc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1
",1.9832,0.65438118512,2.242097786768434
"CN(Cc1cnccn1)C(=O)N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1
",3.6077,0.898001149771,3.0985284543376452
"Cc1n[nH]c2cc(NC(=O)c3coc(S(=O)(=O)N(C)C)c3)ccc12
",1.96692,0.753253283443,2.7395383983956134
"CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccccc1Cl
",3.1694,0.829848049491,3.7831977542742634
"CC(C)c1noc([C@@H](C)[NH+]2C[C@H]3CC=CC[C@H]3C2)n1
",1.7349,0.8502347732709999,5.157902282861568
"O=C1CCCCN1CN(Cc1ccccc1)C[C@@H](O)c1ccco1
",2.7852,0.843895830036,2.8909481826016847
"COc1ccc(CCNCc2csc(Br)c2)cc1OC
",3.8601,0.740162796608,2.065460734662693
"C[NH2+]C[C@H](C)c1cccc(Cl)c1
",1.6367,0.742123752071,3.6281271498097127
"Cn1cnc(CNC(=O)Nc2ccc3ccn(C)c3c2)n1
",1.6285,0.773692060163,2.6274666973552456
"O=C(CCc1cc(Cl)cs1)NC[C@H]1CCC[C@H]1O
",2.6113,0.8719578437369999,3.2757851270969667
"CCc1ccc(CCNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1
",2.2038,0.8955455612819999,2.787436804933188
"CCc1c(C)nc2n(c1=O)[C@H](CC(=O)N1CCN(c3ccc(F)cc3)CC1)CS2
",2.63892,0.71508902185,3.0074351594199467
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC1(c2ccc(F)cc2F)CC1
",1.8827,0.630227126168,2.5279638339923722
"CC(=O)N(/C=C1\Sc2ccccc2C1=O)N(C)c1ccccc1
",3.7163,0.6192846225509999,2.8270820214945442
"O=C(NCC[NH+]1CCCCC1)c1cccc2cccnc12
",1.0334,0.892999694657,3.331367193633161
"O=C1CN(C(=O)N2CCOCC2)CC(=O)N1
",-1.6030000000000002,0.535727994389,2.4356130907329483
"CCN(CC)C(=O)[C@H](C)S(=O)(=O)[C@@H](C)c1c(F)cccc1F
",2.6975,0.8006316451909999,3.4098831511710674
"O=C(N1CCN=C1SCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
",4.4735,0.7499322573039999,3.843029454981549
"CC[C@](C)([C@H](O)Cc1ccccc1Br)[NH+]1CCCC1
",2.1999,0.853958592868,4.501013641641437
"C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",3.1674,0.6772661871,3.1666402841892616
"Cc1c(Cl)cccc1NC(=O)c1cccc(-c2nnnn2C)c1
",3.09122,0.792033308756,2.0208801280034194
"O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)Nc1ccccc1)OCCO3
",4.2915,0.423751713219,2.5248342464875897
"COC(=O)Cc1ccc(Oc2c(N)cccc2Cl)cc1
",3.43,0.678002956559,1.9450325536331972
"CC(C)[NH2+]Cc1ccc([N+](=O)[O-])c(OC/C(Cl)=C/Cl)c1
",2.7644,0.6167837772079999,3.652626051801694
"Cc1sc2ncn(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c(=O)c2c1-c1ccccc1
",4.19732,0.479107133808,2.9692288953682144
"N/C(=N/OCc1nc(-c2cccc(Br)c2)no1)c1cccs1
",3.3977,0.408926556308,2.52161854949445
"CSc1ccc(-c2ccnc3nc(N4C[C@H](C)C[C@@H](C)C4)[nH]c(=O)c23)cc1
",4.1893,0.663371019153,3.4264542925487627
"CCO[C@H](CC[NH+]1CCCC1)n1nnc2ccccc21
",1.0352,0.8681605845479999,4.290271799817967
"CS(=O)(=O)N1CCC([NH2+][C@H](Cn2cc[nH+]c2)c2ccccc2)CC1
",0.0309,0.820794162755,4.5940756742404805
"Cn1c(N2CCN(C(=O)C3CCCCC3)CC2)nc2sc3c(c2c1=O)CCCC3
",3.1027,0.7481394944290001,2.486444591850896
"CC(C)[C@@](C)(O)CNC(=O)c1c(O)cc(Cl)cc1Cl
",2.8358,0.795319359873,3.141562375511379
"CCn1nc(C)c(C[NH+](C)Cc2ccoc2C)c1C
",1.63616,0.896366734628,4.070928937520799
"Cc1c(C)n(Cc2ccccn2)c2[nH+]c3c(c(N)c12)CCCCCC3
",3.75674,0.75239460671,3.3608800823304885
"Cc1ccccc1C(=O)NNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
",3.3737,0.6462754421570001,1.9378871643386493
"CSc1ccsc1C(=O)NC[C@H](O)c1c(Cl)cccc1Cl
",4.2402,0.751047311021,2.958395497717577
"Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)N4CCCC[C@@H]4C)c(C)c32)cc1
",3.92994,0.700562580912,3.1280598249196334
"COc1ccc(CCNC(=O)c2nnc3n(c2=O)CCN3c2ccc(F)cc2)cc1
",1.9102,0.673138118652,2.3356556069779053
"CC(=O)N[C@H](/C([O-])=N/S(=O)(=O)c1ccc(C)cc1)C1CCCC1
",1.13742,0.651338885682,3.16676592081627
"CCc1nn(C)c(OC)c1CNC(=O)CCc1ccccc1C
",2.54852,0.852455865286,2.3348082825892185
"C[C@H](N[C@H](Cc1ccccc1)C1CC1)c1ccco1
",3.9515,0.8162467057709999,2.903614317192302
"COC(=O)c1cc(NCC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Cl
",3.7774,0.716021618229,1.9357335542456136
"COc1ccc(-c2ccc(C[NH+](C)CC(C)(C)O)o2)c([N+](=O)[O-])c1
",1.649,0.597994225448,3.748506525796952
"CN1CCC[C@@]2(CCN(C(=O)CCc3nc4ccccc4s3)C2)C1=O
",2.6998,0.844862553777,3.407088147246129
"Cc1ccc(S/C(Cl)=C(\C#N)NC(=O)c2ccc(C)cc2)cc1
",4.75702,0.615169847614,2.4963323210507564
"O=C(CS(=O)(=O)C[C@@H]1CCCO1)N1CCC(c2ccccc2)=N1
",1.2168,0.81974204971,3.0669134732638224
"Cc1cc(C)cc(NC(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C(=O)C3=O)CC2)c1
",3.3098400000000003,0.711035146732,2.3908152389465047
"O=C(CCc1cccs1)NNC(=O)c1ccc(Cl)nc1
",2.1903,0.673607630509,2.1468858358772667
"Cc1ccc(O)c(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
",3.06302,0.647382119646,2.119499106860811
"C[C@@H](CS(C)(=O)=O)[NH+](C)C1CCC(c2ccc(O)cc2)CC1
",1.3662,0.8682895225120001,4.0738358637216745
"Cc1csc([C@H]2CCC[NH+](Cc3cccn3C)C2)n1
",1.75252,0.913216568992,4.595370121388107
"CCOc1ccc(F)c(C(=O)N[C@@H]2CCC[C@H](SCC)C2)c1F
",4.1576,0.81023871876,3.2347511737395203
"Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc23)c(C)c1
",3.79682,0.413439147344,3.08902180655023
"O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1ccccc1Cl
",2.8092,0.665906973749,2.427803054538584
"CCc1ccc([C@H](C)CC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",2.9719,0.916446634736,3.0942176667801715
"CC1=NC(=O)[C@H](CC(=O)[O-])CS1
",-0.5656,0.602720544657,4.523649440019504
"C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)c1cccnc1
",1.727,0.877795495459,3.000715265489108
"O=C(c1n[nH]c2c1CCC2)N1CCCC[C@@H]1CCn1cccn1
",2.1799,0.943497880151,3.0973914864271297
"O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](Sc1ncn[nH]1)c1ccccc1
",4.5836,0.608653052961,2.730343232768909
"O=C1[NH+]=c2ccccc2=[NH+][C@@H]1N1CCOCC1
",-4.7145,0.478278686654,4.7629791912214525
"N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",2.54988,0.944937098742,2.280642843893194
"COc1cccc(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
",4.01564,0.455952764415,2.3043306719281897
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NC2CC[NH+](C3CC3)CC2)n1
",0.33292,0.8462217019220001,3.946700090095904
"O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1cc(F)c(F)c(F)c1)CC3
",4.5502,0.374037314432,3.1805497834365672
"CC[C@H](C(=O)N[C@H](C)CCC[NH3+])c1ccccc1
",1.707,0.765090852897,3.339409778680678
"Cc1ccc(/C=C/CC(=O)N[C@H](CO)CC(C)(C)C)cc1
",3.31162,0.828914664785,2.907777460582297
"Cc1sc2nc(CN3CCCC[C@H]3c3[nH]cc[nH+]3)nc(N)c2c1C
",2.7597400000000003,0.7613775703569999,4.026353266213725
"COc1ccc(C[NH2+]C[C@H](C)N2CCc3ccccc3C2)cc1
",2.2054,0.8885516966339999,3.275542040219255
"Cn1nnnc1-c1cccc(C(=O)NCCc2ccccc2)c1
",1.8496,0.785685768905,1.9025944228016165
"O=C(Cn1cnnn1)N1CC[C@H](CSc2ccccc2)C1
",1.3139,0.7881869140000001,2.8682258476790707
"CCO[C@H]1C[C@H](NC(=O)Nc2cccnc2-n2cncn2)C12CCCCC2
",2.9117,0.836732612983,3.9838518411423465
"CCO/C=C1\SC(=O)NC1=S
",1.6481,0.410440237575,3.4367987978356918
"COc1ccc(C2=NO[C@H](COC(=O)c3ccc(Br)cc3)C2)cc1OC
",3.8163,0.644844910739,2.651352934603393
"O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
",4.1571,0.577890806532,2.157778898070852
"CSc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccccc2F)cc1
",2.0681,0.665343980271,3.875774019379209
"CCOC(=O)N1CCC(NC(=O)[C@@H]2CC[NH2+][C@@H]2C)CC1
",-0.3047,0.7729075535100001,3.9140790162120687
"O=[N+]([O-])c1cccnc1Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
",4.1835,0.45122611208,2.9595908633318686
"O=C([C@H]1Cc2[nH+]c[nH]c2CN1)N(Cc1ccsc1)C1CC1
",1.0958,0.899889798567,4.320869011654176
"Cl[C@@H](CC[C@H]1CCOC2(CCSCC2)C1)c1ccccc1
",5.4391,0.6611983744309999,4.0663696693504665
"Cc1cnc([C@@H](NC(=O)N[C@@H](C)C(=O)NC(C)(C)C)C2CC2)s1
",2.50502,0.770254463617,3.4475997196096344
"CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(F)cc2)cc1
",1.5132,0.7115915656399999,3.0633881972869124
"Cc1ccc(OCC(=O)NCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
",3.34272,0.572967540519,2.2442305003906906
"Cc1ccccc1-n1ccnc1S(=O)(=O)Cc1cccc(C(N)=O)c1
",2.25352,0.7609223299050001,2.303478708704114
"CC(C)c1nc(/N=C(\[O-])[C@H]2SCCc3sccc32)n(C)n1
",2.4209,0.6430712709049999,4.329492714819585
"O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1
",1.7463,0.621576645247,2.6270968680753266
"CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccccc1
",4.39372,0.776278419436,3.3403453548330493
"Cc1ccc(NC(=O)Cc2nc(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)cc1
",3.55662,0.559684830471,3.2179629766583484
"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)CN1CCC([NH3+])CC1
",1.2697,0.8301114216619999,3.922009974472479
"Cc1cc2c(=O)n(C[C@@H](O)c3ccc(F)c(F)c3)cnc2s1
",2.77822,0.8018397234450001,2.8808271847265434
"c1ccc([C@H](C[C@H]2CCOC2)[NH2+][C@@H]2CCSc3ccccc32)cc1
",3.9548,0.86102668298,4.1124177919825815
"CCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3cccc(NC(=O)c4ccco4)c3)ccc21
",5.9155,0.36329905975,2.363131884571505
"Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CC[C@@H](C)[C@H](O)C1
",2.40004,0.929560244657,3.0277656156212576
"CCCC[C@H](C[C@H](C)CC)[NH2+]C
",2.1746,0.607907384496,4.387062337173523
"CCOc1ccccc1-n1nnc(-c2nc(-c3ccccc3F)no2)c1N
",3.1043,0.571080040726,2.3996815831397957
"CC(=O)N1CCC(CCC(=O)NC2(C(N)=O)CCCCC2)CC1
",1.3295,0.808026428072,2.4539241479738347
"COc1cccc([C@H](O)c2ccc(Br)c3ccccc23)c1
",4.6926,0.7143167799160001,2.3765051528899903
"CC(C)c1nc(CN(C)C(=O)c2nc([O-])nc3ccccc23)no1
",1.482,0.7211289167,2.998963688031351
"COc1ccc(NC(=O)CC#N)cc1F
",1.68648,0.828192607737,1.9045218617682702
"C[C@H](Cc1ccccn1)NC(=O)[C@@H]1CC(=O)c2ccccc21
",2.499,0.94114216026,2.96735938020519
"C[C@H]1CCCCN1C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",1.3386,0.575691659638,3.321930857446897
"CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4)n3)c(C)n2)CC1
",1.31214,0.598595020938,3.6382824406093888
"c1nnc(CCNC2CC[NH+](C3CCCC3)CC2)n1C1CC1
",0.735,0.828524952728,3.9479945997903063
"COc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NCc2ccco2)cc1
",3.8701,0.593868859826,1.9888143822694992
"CC[C@](C)([NH3+])C(=O)N(C)[C@@H](C)c1cccs1
",1.6781,0.8632898078829999,3.922566915949183
"COC(=O)[C@@H](NC(=O)[C@H]1Oc2ccccc2[C@H]1C)c1ccc(F)c(F)c1
",2.8598,0.844536247646,3.3900452466869924
"COc1ccc(C[NH+]2CC[C@H](Oc3ccccc3Cl)C2)c(O)c1
",2.2904,0.882991273045,3.940933538250009
"CCc1onc(C)c1NC(=O)[C@@H]1COc2ccccc2O1
",2.32392,0.93916873793,2.9626613067361434
"C[C@H]1CN(C(=O)COc2ccc3c(c2)CCC(=O)N3)C[C@H](C)S1
",2.3025,0.922906726782,3.288090386017627
"COc1cc(C(=O)Cc2ccc(F)cc2F)ccc1Cl
",4.0522,0.766607947641,1.872133138048781
"COc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1
",4.9979,0.379790808,2.4309386654728597
"CN(Cc1csc2ccccc12)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1
",3.5014,0.6769517549330001,2.887688868075328
"C[C@H](C[C@@H]1CCCC[NH2+]1)NCc1ccc(C#N)cc1
",1.54238,0.849378724687,4.035099352157337
"CC(C)c1cccc(NC(=O)c2cc(F)cc(F)c2)c1
",4.3405,0.8494865516689999,1.7598584527340932
"COC1CC[NH+](CCNC(=O)NC2CCC(O)CC2)CC1
",-0.7172,0.565460120592,3.7427028512014
"COc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3
",4.8277,0.367470085602,2.9253471932405564
"COc1ccc([C@@H](C)N(C)C(=O)NCCNC(=O)c2ccccc2)cc1
",2.8276,0.745365010423,2.3399258164420296
"Cc1cc(NC(=O)CO[C@H]2CCC[C@@H](C)C2)n(Cc2ccccn2)n1
",3.16862,0.8629075780709999,3.1461268196346373
"CCC(CC)[C@@H]1C[NH+]=C(N)N1c1cccc(C)c1
",1.01512,0.844306872788,3.901124343065119
"CCc1cccc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)c1
",3.2184,0.8334527951780001,2.0673799911312347
"COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=[NH+]\c1cccc(C(F)(F)F)c1
",3.22122,0.397977105834,3.2398369827265334
"CCCC[C@@H]1CCC[C@@H]1NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
",3.92429,0.6987185124359999,3.080247900364484
"O=C(c1sc2cccc(F)c2c1Cl)N1CCCO[C@@H](Cn2cccn2)C1
",3.8216,0.658206966165,3.09982856038302
"COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1
",5.3803,0.521290172134,3.07979005629116
"COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)NC5CCCC5)CC4)cc(C)nc23)cc1OC
",4.3055400000000015,0.546469570009,2.5581066781739423
"C[C@H]([NH2+][C@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCO2
",1.93858,0.876952870546,3.6359671229932498
"CCOCC1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NC)c2)CC1
",1.6225,0.845707190816,2.2281411955984094
"COCCN(C)C(=O)c1ccc(F)c(C)c1
",1.85252,0.787447270312,1.8567026792839307
"O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C(=O)c1ccccc1)c1ccccc1
",2.2376,0.77384956843,3.2653749718694423
"C[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",-0.032,0.607690150293,3.870687802945183
"CN(CC1CC[NH2+]CC1)c1cc(Cl)ccc1C#N
",1.6212799999999998,0.909510653683,3.658246195222684
"CC(/C=C1\SC(=N)N(c2ccc(S(N)(=O)=O)cc2)C1=O)=C\c1ccccc1
",3.33597,0.7554082962809999,2.5415733464534083
"CC(C)N(Cc1cccnc1)C(=O)c1cccc(-c2ccoc2)c1
",4.3924,0.6703149148950001,2.2464970180368407
"CCCCN(C)C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
",1.9482,0.6205669587899999,2.4007067310687913
"CCCCNC(=O)[C@@H](C)Nc1ccc(F)cc1I
",3.147,0.593405163653,2.579194792044712
"CCn1ccc2ccc(NC(=O)C(=O)N3CC[C@@H]([NH+](CC)CC)C3)cc21
",1.1253,0.798480991041,3.8615820861996673
"C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCCc3ccccc3)ccc2S1
",3.0304,0.831786460923,2.730230146749306
"c1ccc(-c2ncc(CNC[C@H]3CN(C4CC4)CCO3)cn2)cc1
",2.0964,0.8853226482200001,2.7646455173795843
"COc1ccc(-c2nnc(NC(=O)[C@H]3COc4ccccc4O3)o2)cc1
",2.5237,0.768576911117,2.645604220302048
"O=C([O-])C1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1
",1.6521,0.636590510984,2.986399056910944
"CCc1noc(CN(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)n1
",3.0289,0.91525489474,3.6010693063446246
"O=C([O-])CN(CC(F)(F)F)S(=O)(=O)c1cccc(F)c1
",0.1286,0.742881285669,2.7909631326695443
"COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2cccc([N+](=O)[O-])c2[n-]1
",2.6515,0.465621369901,4.2589709700735
"C[C@@H]1CCC[C@@H]([NH2+]CC(=O)NCc2ccco2)C1
",1.0379,0.832443374002,4.052331837852276
"C[C@H]1CN(CC(=O)NCCc2ccc(OC(F)F)cc2)CCO1
",1.6674,0.833971692239,2.5576007137156798
"Cc1cccc(CN(C)S(=O)(=O)N2CCCC[C@@H]2CCl)n1
",2.15992,0.779499416117,3.0113092908210244
"N#CCSCCC[NH+]1CCC(Oc2ccc(C#N)cc2)CC1
",1.63126,0.7834685006700001,3.826653164879066
"CO[C@@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)Nc1nc(C)cs1
",4.0026199999999985,0.83433278412,3.02306047910629
"CC(C)(C)n1cc(C(=O)NCC2(C(N)=O)CCOCC2)cn1
",0.65,0.868177978128,2.8924618187252182
"C[C@H](CCO)N(Cc1ccccc1)C(=O)c1cnn(C2CCCCC2)c1
",3.8016,0.796701317538,2.902048252690712
"CC(=O)Nc1nc(C(=O)OC[C@H]2CCCO2)cs1
",1.4373,0.8460594180500001,2.70601713944521
"CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)c1cn(-c2ccccc2)nn1
",3.0692,0.594453103354,2.3516959510021227
"Cc1ccc(/C=C/C(=O)N=[N+]=[N-])cc1
",2.84512,0.301402471672,2.5237279229702434
"COc1ccc(CCNC(=O)Cn2cnc3sc(C)cc3c2=O)cc1
",2.1339200000000003,0.7361697062729999,2.1428289176501
"Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC(Cn2cc[nH+]c2C)CC1
",0.16704000000000002,0.8140004015710001,3.397997877240268
"Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NNC(=O)c1ccccc1
",4.03702,0.5435842494609999,2.0784237082459143
"O=C(Cc1noc2ccccc12)Nc1ccnn1Cc1cccc(Cl)c1Cl
",4.5606,0.508801382777,2.428027145269976
"Cc1cc(CN2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)on1
",1.88422,0.8041257170300001,2.7867638019881493
"N#CC1(C#N)C[C@@]1(C#N)C(N)=O
",-0.58106,0.5746899913579999,4.452774160863177
"CCn1nc(C)cc1C(=O)NCC1(O)CCC(C(C)(C)C)CC1
",2.90862,0.888258343211,2.668828110442817
"CCCN(C(=O)CN(C)S(C)(=O)=O)c1nc(-c2ccc(Cl)cc2Cl)cs1
",3.7513,0.643732780546,2.5424782806724515
"COC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1ccn2C
",2.4958,0.862337670253,2.5563464281061155
"COC(=O)c1cccc(NCc2ccccc2-n2ccc(C)n2)n1
",2.9744200000000003,0.724247044518,2.30668364011042
"C[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCC(c2ccnn2C)CC1
",1.5776,0.776233941956,4.239850460942156
"CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O
",3.6418,0.557594650256,2.6723842959152737
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccs4)cs3)cc2)C1
",4.7905,0.566353653323,3.0093635528477685
"C=CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1
",1.1507,0.706234580241,2.9344159748969094
"O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCOCC1
",2.0042,0.864970096061,2.211760751994813
"COC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
",1.1529,0.778059145353,2.764388197896192
"O=C([O-])c1ccn(CC(F)(F)F)c1
",0.4139,0.6955047999639999,3.4749103382441198
"CCc1[nH]nc2c1[C@H](c1ccc(OC)c(O)c1)C(C#N)=C(N)O2
",1.90448,0.8013979410100001,3.187762074662423
"CCN[C@@H](c1[nH+]ccn1CC)[C@](C)(CC)[NH+]1CCCC1
",0.8201,0.774251456126,5.74534412610218
"O[C@@H](Cc1cc(F)cc(Br)c1)Cc1c(F)cccc1Cl
",4.5268,0.8111352628280001,2.662880684492615
"Cc1cc(C)c(NC(=O)CNc2ccc(F)c(-n3nnnc3C)c2)c(C)c1
",3.08568,0.714044926539,2.3459271926072525
"C[C@H]1CCC[C@H](CC(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)C1
",3.7503,0.817748027857,2.8256570729216564
"O=[S@@](CCc1ccccc1)Cc1coc(-c2cccc(Cl)c2)n1
",4.4864,0.632121567672,2.8451911791400337
"COc1ccc2cc(C(=O)N[C@H]3C[C@H]3C)c(C)nc2c1
",2.69002,0.928586040711,2.7673491410871947
"OCc1cccc(F)c1Br
",2.0805,0.746673917906,2.183310392316539
"C[NH+]1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)ccc3Cl)C[C@H]2O)CC1
",0.7645,0.775037116374,4.0624065349010055
"C[NH+]1CCC[C@@H](C(=O)NCc2c(F)cccc2OC(F)F)C1
",0.968,0.862001426814,4.10476968465484
"O=C(Nc1cccc(Cl)c1)Nc1cnc2c(C(=O)NCc3ccc(F)cc3)cccn2c1=O
",4.061,0.397935649247,2.3143482467074485
"CC[C@@H](NC(=O)N1CCN(CCOC)C(=O)C1)c1cccs1
",1.6994,0.8726805601180001,2.8840772965924693
"C[C@@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S
",0.0506,0.318308129084,3.2614714614819205
"Cc1ccc(C[NH+]2CC[C@H](CNc3cccc[nH+]3)C2)o1
",0.91902,0.863321927817,5.4185405313918045
"N#CCc1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
",1.61148,0.896675298646,2.87346403163836
"COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1OC
",4.1085400000000005,0.361303748988,3.271549472798169
"CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
",2.2921,0.600368863056,2.950531130806871
"C=C1c2ccccc2C(=O)N1CCC(=O)NCCc1cccs1
",2.9236,0.879408873453,2.211930682064743
"Oc1ccc(CNc2ccc(Cl)c(Br)c2)cc1O
",4.1258,0.714462938613,2.06000404137653
"CC(C)NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
",1.8841,0.914625745287,2.5035187947050708
"Cn1cc(CN2CCc3nnc(CCc4ccccc4)n3CC2)cn1
",1.8551,0.718195566356,2.3487059139313207
"CCC[C@@H](Cc1ccccc1)NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
",2.968,0.8530948463150001,3.3622199413038496
"C[C@H](NC(=O)c1cccs1)C(=O)N1CCSC2(CCCCC2)C1
",3.1447,0.896678039903,3.7204221385887752
"Cn1cc(C(=O)N2CCCCCC2)cc(NC(=O)COc2ccc(Cl)cc2)c1=O
",3.0724,0.8005179847570001,2.1160120134536817
"CC[C@@H]1CCCC[C@@]1([NH3+])[C@@H]1CCOC2(CCC2)C1
",2.9166,0.798895809612,4.917453145537322
"Cc1nn(-c2ccccc2)nc1C(=O)NOCc1ccccc1
",2.43732,0.734889055862,2.169775593869357
"O=C([O-])COc1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1
",2.3512,0.656035481641,2.4575217848081543
"C[C@@H](Oc1cccc(C=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.8133,0.4986704774220001,2.4209728919701163
"O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1nnn[n-]1
",-1.9004,0.644465646472,5.106254665298549
"COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1F
",4.7094,0.5986529874009999,2.5698544668294474
"CCc1ccc(CN(C)C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1
",3.6417,0.682892969782,2.1015601276721885
"CCCC[NH+]1CCCC[C@@H]1CNC(=O)c1cnn(-c2ccncc2)c1C
",1.54302,0.798361731795,4.170757380613963
"CCc1ccc(O)c(C(=O)N[C@H]2CCN(C(=O)CCc3ccccc3)C2)c1
",2.9181,0.818721628311,2.459051809980158
"COC(=O)[C@H](C)C[NH+](C)Cc1ccc(O)c(Cl)c1
",0.8694,0.794474981973,4.126422740219139
"Cc1ccc(C(N)=O)cc1NCc1c(C)nn(-c2ccc(F)cc2)c1C
",3.64766,0.7166711842319999,2.103067951002122
"CC[NH+](CC1CC1)[C@H]1CC[C@](NC)(C(=O)OC)C1
",-0.0151,0.674966387255,5.016978867673647
"COc1ccccc1[C@H]1C[C@H]1C(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C
",4.51172,0.777045633521,3.3797328634507484
"C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)C(=O)N1CCCC1
",4.5681,0.406758939802,2.884041865273701
"Cc1cc(C(=O)OC2(C3CC3)CC2)ccc1-n1cnnn1
",2.07012,0.8073089287720001,2.6759974665860153
"CCN(CC)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
",1.1799,0.7853240157610001,2.35179447950706
"C[C@H]1SCCN(C(=O)Nc2ccccc2CCC(F)(F)F)[C@@H]1C
",4.5392,0.833164020473,3.3841560157724864
"CC[C@@H](C)NC(=O)c1cccc(CNC(=O)NCc2ccc(C)cc2C)c1
",3.83114,0.6742498637209999,2.394991494295841
"O=C(NCCc1ccc(OC(F)(F)F)cc1)c1cccnc1N1CCCCC1
",3.943,0.780339169226,2.122815813893432
"CCCCN(CC)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)s2)C1=O
",2.8171,0.7441147618539999,3.028093271359081
"Cn1c[nH+]cc1-c1cccc(CO)c1
",0.9985,0.762331152341,3.4731798164613688
"O=C(NCCC[NH+]1CCCC1)[C@@H]1C[C@H](O)C[NH2+]1
",-3.132,0.399279901717,5.9216080993644855
"COc1ccc([C@H](C)OC(=O)C2C[C@H](C)O[C@H](C)C2)cc1F
",3.6421,0.775584217017,3.4879802862673976
"Clc1ncnc(N2CCCCC2)n1
",1.5153,0.6928704904080001,2.2326599929238053
"Cn1nccc1CN1CCOC[C@@H]1C#N
",0.14448,0.708559269666,3.482254794374437
"Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(Cl)c3)nc12
",4.62722,0.5474742212,2.287035251191554
"COc1ccc(OC)c(NCc2c(CO)c[nH+]c(C)c2[O-])c1
",1.00432,0.842861724659,3.442219952394828
"[NH3+]Cc1ccc(OCCSc2ccccc2)cn1
",1.9946,0.6421889866030001,2.634101057341697
"CCOc1cc(F)ccc1NC(=O)NCc1nncn1C1CC1
",2.4725,0.85622093396,2.347568412027087
"N#Cc1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O
",3.4404800000000004,0.834593483392,2.289988559703426
"CCN(CC)c1ccc(/C=C2/C(=O)N=C([O-])N(c3ccc(Cl)cc3)C2=O)o1
",2.4523,0.581044667614,3.016666269530329
"C[NH+](C)CCNc1nc2cccc(Cl)c2s1
",1.5061,0.8768539347390001,3.462046936886794
"COc1ccc(-c2ocnc2C(=O)NCCCn2ccnc2)cc1
",2.3668,0.674595032218,2.3453681886054043
"C[NH+](C)CC1CC[NH+](CC[C@@H]2CCC[C@H]2O)CC1
",-1.0231,0.6067337974539999,5.7691082040200445
"COCCOc1ccc(CNC(=O)N2CCC(c3ccccc3)CC2)cc1
",3.801,0.733492758801,1.9308186590142624
"Cc1ccc(F)cc1NC(=O)NCc1[nH+]ccn1CCCc1ccccc1
",3.70422,0.638805475791,2.891102884914945
"COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccco2)c1
",2.7788,0.838311721787,2.8860857558223323
"COc1ccc([C@@H](C[NH3+])[NH+](C)CC(C)C)cc1
",0.1489,0.7464704712729999,4.50151775058283
"CCN(CC(=O)NC(C)C)C(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
",4.7698,0.582224555148,2.649008773532469
"O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc2oc(CCCc3ccccc3)nc2c1
",3.1676,0.634710966959,2.8065168935394844
"CN(C[C@@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1cccnc1
",-1.5091,0.792866332242,3.887670384150072
"Cc1nc(C)c(/C=C2\N=C(c3ccc(F)c(F)c3)OC2=O)s1
",3.3826400000000003,0.617206887198,2.7383563962788124
"Nc1c(NCc2cccnc2)ncnc1OC1CCCCC1
",2.7774,0.877436816424,2.3547240672459293
"O=C(CCNC(=O)c1ccccc1)N/N=C\c1ccc(Br)o1
",2.3123,0.610484926897,2.0711826978460977
"Cc1ccc(CNC(=O)CN2CC[NH+](CCCO)CC2)cc1F
",-0.66678,0.65071513521,3.3262763410211704
"Cc1nc([C@H]2C[NH+](C)CCN2C)nc(NN)c1C
",-1.11976,0.482970595855,4.779678450580208
"CC(C)CN(C)C(=O)/C=C/c1ccc(S(=O)(=O)NC(C)C)cc1
",2.5009,0.775995868311,2.2677508700734545
"Cc1cc(=O)c(O)c(CN2CC=C(c3ccc(F)cc3)CC2)n1C
",2.82772,0.935843123918,2.6255122528993184
"COc1ccc(NC(=O)C(=O)NCCC2CC[NH+](C)CC2)c(Cl)c1
",0.7181,0.6939638892300001,3.2068171897535085
"COc1ccc(N2CCC[NH+](Cc3cccc4[nH]ccc34)CC2)cc1
",2.4717,0.7666398253229999,3.5651582571999514
"CC[C@H](NC(=O)N[C@@H](CC)[C@@H]1CCCO1)c1cccc([N+](=O)[O-])c1
",3.3027,0.580040889443,3.4118729297552566
"Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)CC2CCCCC2)n1
",4.92744,0.738947091803,3.1707909574623647
"COc1ccnc(NC(=O)[C@H]2CC(=O)N(C)C2)c1
",0.507,0.863720495011,2.636004035372812
"COc1ccc(F)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1
",2.8345,0.8862655366399999,2.364784404429382
"COc1ccccc1N(C[C@@H]1C=c2cccc(C)c2=[NH+]C1=O)C(=O)c1cccs1
",1.04922,0.69979843356,3.8185950545351166
"COc1ccc(NC(=O)N(C)[C@@H](C)c2ccc(F)cc2)cc1Cl
",4.7126,0.839001280235,2.3464098768602253
"CC(C)CCO[C@H]1CCN(C(=O)Nc2ccc(SC(F)F)cc2)C1
",4.6702,0.688388687166,2.8095815695132806
"CCOC(=O)[C@@H](O)[C@@H]1CCCCC1(C)C
",2.1268,0.7347219520749999,3.3868290868772952
"O=C(CCl)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
",4.0352,0.653324796755,2.1294794011428007
"C[S@@](=O)c1ccc(CNS(=O)(=O)c2c[nH]c3nccc(Cl)c23)cc1
",2.4322,0.707228517988,3.192307861132109
"COCC[C@@H](C)NC(=O)c1sc(C)c(Br)c1OC
",2.9824200000000003,0.8601182327179999,3.0706540738343504
"Cc1nc(CNC(=O)C[C@H](C)C(C)C)sc1C
",3.0583400000000003,0.8669554691529999,2.8923758066060685
"Cc1cnc([C@H](NC(=O)NCc2ccccc2Cl)C2CC2)s1
",4.05542,0.8338386446580001,2.8998418127214998
"O=C(NCCCCn1cc[nH+]c1)c1ccc(N2CCOCC2)nc1
",0.7440000000000001,0.77314886529,3.0944973760376886
"C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(C)(C)C)cc1c32
",3.0675,0.8520221105050001,2.980615517262459
"CC[C@@H]1COCCN1C(=O)NC[C@H](C)Oc1ccc(OC)cc1
",2.2829,0.874409167963,2.97316707240816
"CCc1nn(C)cc1CNC(=O)[C@H](C)c1ccc2c(c1)OCCO2
",2.1736,0.915882353954,2.9696827074885626
"O=C(c1ccnc(OCC(F)F)c1)N1CCC[C@@H]1c1ccc(O)cc1
",3.4084,0.881344686514,2.84947283363988
"Cc1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)c(Cl)c1
",4.4028,0.843918779743,2.3529822919144383
"Cc1cscc1C(=O)Nc1ccccc1C#N
",3.1805,0.86617075405,2.2759761972251735
"C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc4c(c3)OCO4)C1=O)CS2
",2.0218,0.648422319949,3.553357359666272
"Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(C)(C)CO)c12)OC(C)(C)CC3
",2.47092,0.762097171815,2.907443374622177
"Cc1ccc2cc(COC(=O)CNC(=O)C3CCCCC3)c(Cl)nc2c1C
",4.24474,0.589125707368,2.333321508396727
"CCOC(=O)c1oc2cc3c(C)c(C(=O)OCC)oc3cc2c1C
",4.14924,0.6429083827250001,2.4110929438501567
"O=C(CCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
",3.9661,0.768224746205,1.8505806355443968
"Cc1nnc2n1CCC[C@@H]2NC(=O)N[C@H](C)c1cccc(C#N)c1
",2.3535,0.906470326746,3.2764097449140763
"CC(=O)Nc1ncc(C(C)(C)C)s1
",2.399,0.752759118639,2.4711089807780557
"O=C(CSCC1CCCCC1)NC1CCOCC1
",2.5951,0.8328311510809999,2.3122014927553405
"CN1Cc2ccccc2C[C@H]1C(=O)N1CCCOCC1
",1.2919999999999998,0.782315584525,2.7001944631277723
"CNC(=O)c1cc(NC(=O)N[C@H](CCO)c2ccccc2)ccc1F
",2.4305,0.6479750036190001,2.485055186216881
"C[C@H](C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)[NH+]1CCC(O)CC1
",0.5494,0.841475637609,4.118317380613963
"O=C([O-])C[C@@H](N[C@@H]1CC[NH2+]C1)c1cccs1
",-1.1455,0.719490805351,4.982860513655824
"Cc1n[nH]cc1CN[C@@H](C)Cc1c(F)cccc1F
",2.71712,0.8682148325040001,3.232532565967825
"Cc1ccc(C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@H]2c2ccccc2F)cc1
",5.32602,0.631127530656,2.556822213828953
"Cc1n[nH]c(-c2ccc(C(=O)N3CCSC4(CCCCC4)C3)cc2)n1
",3.67202,0.8675762114769999,3.433647247032777
"Cc1ncc([C@H](C)NCc2ccccc2[N+](=O)[O-])s1
",3.2105200000000003,0.662559762623,2.8057784295382167
"C=CCn1c(SCc2ccccc2)nnc1C(F)(F)F
",3.7752,0.603203328444,2.3086795316551734
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)Nc1ccc(-c2ncon2)cc1
",2.89384,0.745462912775,3.1127480921039474
"CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1
",1.4228,0.912954651685,1.699075410776052
"C[C@H](N[C@H](C)C[C@H]1CCC[NH2+]1)c1ccc(C(F)(F)F)cc1
",2.8604,0.853601911398,4.254785571289453
"O=C(Cn1ccnc1)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
",1.4963,0.869842735111,2.8093184836050296
"O=C(NCCc1ccc(F)cc1)c1ccc(NC(=O)c2cccs2)cc1
",4.112,0.661841363425,1.7620436433098128
"O=C(NC[C@H](O)c1ccc2ccccc2c1)C1[C@H]2CCCC[C@@H]12
",3.4256,0.890189699078,3.235216265774337
"COc1ncc(NC(=O)c2cccs2)cn1
",1.7990000000000002,0.8868281731540001,2.1730912847128803
"CCCCn1nc(C(=O)Nc2ccc(Cl)cc2)ccc1=O
",2.9491,0.914846529183,1.8589288877072647
"CNC(=O)CN1CCN(C(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)CC1
",1.6336,0.836889333609,2.679025210106035
"CC(C)(C)NC(=O)C[C@@H](C[NH3+])N1CCCSCC1
",0.3406,0.794678661451,3.7800152002079774
"CCS(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccccc2OC)CC1
",2.4204,0.78680797604,2.6152556373060967
"CCNC(=O)N1CC[C@@H](NC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1
",2.3061,0.785409929019,3.0684483797646465
"CN1C[C@H](NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)CC1=O
",-1.4181,0.6229051514549999,4.5138343753040635
"O=C1NC2(CCC2)C(=O)N1C[C@H](O)COCc1ccccc1
",1.0386,0.780299051719,3.0704813600676584
"[NH2+]=c1oc2c(Cl)cc(Cl)cc2cc1C(=O)Nc1ccc(Br)cc1
",3.4142,0.662925198158,2.7023371287430638
"CNC(=O)c1ccc(NCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1Cl
",4.3799199999999985,0.6204606377740001,2.2805217971559704
"C[C@H](CCc1ccco1)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
",3.0876,0.85277904671,2.575414272464622
"C[C@H]1CCC[C@H](CCNC(=O)NC(CO)CO)C1
",0.8552,0.578968109168,3.1118676248345247
"COCc1cc(C(=O)N(Cc2cccs2)C[C@H]2CCCO2)no1
",2.7039,0.7741727865119999,2.9638589173719527
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)C(=O)Nc1cccc(Cl)c1F
",2.2228,0.818280137934,3.1427554059970992
"COc1ccc(Cl)cc1CNC(=O)N(CCO)C1CC1
",2.0149,0.8486060727339999,2.11677453665018
"CC(C)(CNC(=O)Nc1c(F)cccc1F)[C@@H](O)c1ccccc1
",3.8461,0.753201681147,2.7224463644198664
"CC(=O)c1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)cc1C
",3.66682,0.8016296866670001,4.165084825966138
"O=C(Nc1ccc(CN2CCc3ccccc32)cc1)c1sccc1S(=O)(=O)N1CCCC1
",4.3476,0.560751819738,2.2702064074083417
"C[C@H]1CC(C)(C)NC(=S)N1CCCC(=O)N1c2ccccc2C[C@H]1C
",3.4917,0.81635992718,3.44945524772828
"CCSc1cncc(N[C@@H]2CCc3[nH]ncc3C2)n1
",2.2811,0.839589131293,3.5371597067515683
"C[C@@H]([NH3+])c1nc(C(=O)NCC2C(C)(C)C2(C)C)cs1
",1.858,0.8904344924400001,3.843449345684064
"CC(C)Oc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1
",3.9936,0.618220127707,2.538609747023905
"CCSC1=C(C#N)[C@H](c2ccc(CC)cc2)CC(=O)N1
",3.34078,0.90626652156,2.8870872729042034
"C[NH+]1[C@H]2CC[C@@H]1CN(CCOCCS)CC2
",-0.3158,0.5286019162969999,5.737348260845712
"CCOc1ccc(Nc2ncnc(N3CCN(CCO)CC3)c2N)cc1
",1.3154,0.6889892177,2.1959710279252
"N#Cc1cc(Cl)nc(NNC(=O)c2ccc(F)c(Br)c2)c1
",3.26518,0.6322553350550001,2.4996619228194383
"C[C@@H](CO)[C@@H](C)NC(=O)NCc1cc(Br)cs1
",2.3267,0.780392156261,3.3022933358671107
"CC(=O)NC(=O)NC(=O)/C(C#N)=C/Nc1ccc(O)cc1
",0.5838800000000001,0.372308865733,2.602420948367392
"COc1ccc(OC2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)cc1
",3.7512,0.7532142684630001,2.1659336076639573
"COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
",3.3758,0.565704891771,1.953399759733932
"c1ccc(OC2CCN(Cc3cncs3)CC2)cc1
",3.1865,0.843421724754,2.1915963119455704
"Cc1nc(C[C@@H](O)Cc2ccccc2Br)sc1C
",3.66854,0.904858387258,2.8070649584497356
"O=S(=O)(/C=C/c1ccc(Cl)cc1)NCc1ccccc1
",3.4303,0.9005742566230001,1.9161506132052024
"CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccncc4)nn3)CC2)cc1
",2.2521,0.582138492621,2.209206411986848
"COc1cc(NC(=O)NCC#CCOc2cccc(Br)c2)cc(OC)c1OC
",3.6788,0.614000624815,2.407070056834037
"Cc1cc(C)cc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1
",4.8600400000000015,0.662876905159,2.407874262180565
"CCOc1ccc(C2=CCN(C(=O)N[C@H](CC)[C@H]3CCCO3)CC2)cc1
",3.8416,0.814040107972,3.273989995998578
"CCOCCN(C)C(=O)C1(c2ccc(F)cc2)CCOCC1
",2.3688,0.7579349750480001,2.4488779477574774
"COc1cccc(C[C@H]2CN(Cc3nc(C(C)C)no3)CCO2)c1
",2.6451,0.808022968419,2.8017111257454967
"O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1
",3.7031,0.490475665837,2.774140431027853
"Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)cc1
",3.18452,0.824083851398,2.4492033296137894
"CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccco1
",3.3372,0.663467119879,2.284559894291021
"Cc1ccc(NC(=O)NC[C@H](O)c2ccc(C)o2)cc1
",2.7515400000000003,0.7978490500550001,2.45763644872838
"O=C([O-])Cn1cccc1C(=O)NCCC1CCCCC1
",0.9382,0.852957072457,2.6972680221120857
"COc1ccc(-c2cc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)ncn2)cc1
",3.1826,0.641987585606,2.084774828494158
"Cc1cc(N2CC[C@H](NC3CCN(C(=O)CC(C)(C)C)CC3)C2=O)n(C)n1
",1.85062,0.877648724849,3.2928887001170466
"CCOCCCNC(=O)C1=C(C)C(=O)OC12CCN(CC)CC2
",1.257,0.570525831949,3.084445968893194
"Cc1nc(C)n([C@@H]2CCCN(C(=O)CC[C@H]3CCCO3)C2)n1
",2.01764,0.857845417865,3.3123088307546418
"CC(=O)C(C)(C)CN1CCC[C@@H]1C[NH+](C)C
",0.2105,0.744164821776,4.257319678135823
"N#Cc1cccnc1N1CCN(C(=O)CCSc2ccccn2)CC1
",2.17928,0.769729269089,2.3610276323831747
"COCCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)c(OC)c1)N2
",3.9936,0.46004717059,3.4043461853103603
"C[C@H](O)C(=O)N1CCN(Cc2ccc(-c3nc4ccccc4s3)o2)CC1
",2.5813,0.7614855982909999,2.759416252690711
"CC(C)N1CCO[C@@H]([C@H](O)c2cccc(F)c2F)C1
",2.1074,0.917250755494,3.2742916867458245
"O[C@@H]1c2ccccc2CCC[C@@H]1CC(F)F
",3.3277,0.752944436823,3.2044394434217107
"CCC[C@@H](C)NC(=O)[C@H](C)[NH2+]CC1CC1
",0.6531,0.652354717916,4.18797100995422
"CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc2ccccc2o1
",4.932,0.346634847697,2.450217456059379
"COc1cc(O)cc(Br)c1OC
",2.1719,0.8528870467199999,1.9739165614078384
"COc1ccc(S(=O)(=O)CCCC(=O)/N=c2/sc3cc(C)cc(C)c3n2C)cc1
",3.54664,0.582668452495,2.5356385753673787
"COc1ccc([C@@H](CC(=O)Nc2nc(C)cs2)n2cccc2)cc1
",3.87982,0.7161369754620001,2.7637245036719182
"COC(=O)c1ccc(NC(=O)c2cnn3cccnc23)cc1
",1.7682,0.749856836541,2.004802478065878
"CN(C)C(=O)N1CCCn2nc(CNC(=O)CSc3ccncc3)cc2C1
",1.5739,0.793562397461,2.7466794083914667
"CCNC(=O)NC(=O)C[NH+]1C[C@@H](C)C[C@@H](C)C1
",-0.6071,0.644190203719,4.753947640067233
"CO[C@@H](CNC(=O)N[C@@H](C)c1ccncc1)c1ccc(F)cc1
",2.9686,0.852431146569,2.89325559311822
"Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(-n4cnnn4)cc3)cs2)n1
",2.45044,0.499288076922,2.4918907456970505
"O=S(=O)(Cc1ccc(F)cc1)Nc1ccccc1
",2.7676,0.918322320534,1.6198235707882969
"CC[NH+](CC)[C@@](C)(CC)[C@@H](O)c1cc(C)ccc1C
",2.43024,0.81014007076,4.233035911597895
"O=C(N[C@H]1CCCc2nc(-c3ccccc3)ncc21)C1CCOCC1
",3.0638,0.923787301562,2.7833071137488083
"COc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cn1
",3.1496,0.908910463135,2.254266378444097
"C[C@@H](CNC(=O)N(C)Cc1ccccc1O)C[NH+]1CCCCC1
",1.2385,0.747302480236,3.95710816933698
"Cc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1
",5.01424,0.465022921319,2.2823433561858284
"COC[C@H](C)OC(=O)[C@H](C)Oc1ccc(F)cc1Cl
",2.8245,0.750746465578,2.8467362916883925
"COc1ccccc1[C@H]1CCC[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1C
",2.27032,0.604555815005,3.8511225979275943
"CCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12
",3.8406,0.37458933032,2.6574005586710534
"CO[C@@H](C(=O)NC[C@H]1CCCN(c2ncccn2)C1)c1ccccc1
",2.1969,0.875632034058,2.929324079908609
"CCOC(=O)[C@@H]1Sc2nnc(C(F)(F)F)n2N[C@@H]1c1ccc(OCC)cc1
",3.0178,0.7622526873890001,3.504410776065248
"CN1C(=O)COc2c(C(=O)NC34CC[NH+](CC3)CC4)cc(Cl)cc21
",0.2462,0.822713268776,4.654731238126746
"CCC[NH+](C)C[C@H]1CCN(C(=O)NCCc2ncc(C)s2)C1
",0.95022,0.795619696975,4.285387526252692
"O=C1CCCN1c1ccc(C[NH2+]Cc2cccc(O)c2)cc1
",1.7826,0.890053770543,2.9312029244944497
"O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)c1cccs1
",4.0883,0.275136575324,2.3350000280702865
"C[C@@H](Sc1ccccc1)C(=O)N1CCOC[C@H]1C
",2.4145,0.786175201757,2.8581824121648403
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",3.73768,0.7588805890639999,2.784744924683132
"CCNC(=O)C(C)(C)CNC(=O)Nc1ccc(C(C)=O)c(C)c1
",2.48142,0.70334843273,2.3393195964290663
"CCOc1ccc(F)c(C(=O)NNc2cc(F)cc(OC)c2)c1F
",3.2681,0.7795178499600001,2.315225111682325
"O=S(=O)(NC1CC[NH+](CCCC2CCCC2)CC1)c1ccccc1
",1.9826,0.7933754600730001,3.270334782011997
"O=C(N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1)C1(c2cccs2)CCCC1
",3.7916,0.553198612617,3.5892156202969057
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",1.75,0.8656727851870001,3.1341731277533937
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",4.3601,0.543845447003,2.8494525965353734
"CC(=O)N1CCCN(C(=O)NCCc2ccc(F)cc2)CC1
",1.632,0.930511886895,1.8686682703381232
"CC(C)Oc1cccc(C(=O)N/N=C\c2coc3ccccc3c2=O)c1
",3.3441,0.554697917786,2.2480421713763423
"O=C(Cc1ccccc1F)N1CCN(CN2C(=O)[C@@H]3CC[C@H]2C3)CC1
",1.4808,0.8384492337999999,3.8021947107849385
"CCC(=O)N1CCO[C@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1
",3.0534,0.784443590609,3.2132788303282305
"c1csc(-c2n[nH]cc2CNCCC[NH+]2CCCCCC2)c1
",2.0768,0.6872537074930001,3.999503776767176
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",2.978,0.813391128713,1.7239080923639332
"CCS(=O)(=O)CCC[C@]1(C#N)CCCC(C)(C)C1=O
",2.49048,0.776617858389,3.6407178605977215
"C[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1
",0.3529,0.6264502172249999,3.970691819832704
"CC(=O)Nc1cc(NC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)ccc1F
",3.5678,0.598068409736,2.6678825223551144
"O=C(Cc1ccccc1Cl)N[C@H]1CCCCNC1=O
",1.6674,0.8920679480339999,2.489018681110542
"Cc1cc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)ccn1
",2.47072,0.8224997613160001,2.5891119994036935
"CO[C@@H]1CCCC[C@@H]1OC(=O)c1cnc(Oc2ccccc2)cn1
",3.3833,0.768413159169,3.062482013821638
"CN1C(=O)N=C([O-])/C(=C\NN2CCCC[C@@H]2c2cccnc2)C1=O
",0.3479,0.821571885291,3.778155558167296
"Cc1ncccc1NC(=O)C(=O)NC[C@@H]1CCCO1
",0.6237199999999999,0.798003043998,2.6274468862387472
"CN(Cc1csc2ccccc12)C(=O)Cn1ncc(=O)c2ccccc21
",3.2698,0.549842564061,2.3694596433098147
"Cc1occc1C(=O)Nc1ccc(I)cc1Cl
",4.098319999999998,0.7877953247399999,2.1272030793855645
"CC(C)Oc1ccc(C(=O)N[C@@H](CO)C(C)C)cc1
",2.2205,0.8310716918690001,2.3313755438556414
"Cc1c(C(=O)N(C)CC(C)C)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12
",4.35182,0.7207402879620001,4.469150399685341
"O=C(Nc1cccc(OC2CCCC2)c1)N[C@@H]1C=C[C@H](CO)C1
",3.0665,0.722547567817,3.2832672508061105
"CC[NH+](CC)C[C@@H]1CCN(c2ncnc3cc(F)c(F)cc23)C1
",1.659,0.916786143162,3.8412201219997013
"S=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2
",2.2969,0.8463223521080001,2.0384420013888285
"C[C@@H]([NH2+][C@H]1CCC[C@@H]1c1ccc(F)cc1)c1cccnc1
",3.1814,0.90500198927,3.900218993040117
"CC1(C)CSC[C@@H]([NH+]2CCC[C@@H]2C(=O)N2CCNCC2)C1
",-0.0028,0.775156093438,5.149571300732425
"CCc1nc(Cl)c(C)c(N2CCCO[C@H](C)C2)n1
",2.61602,0.7715690589569999,3.023577266142043
"Cc1nc(NC(=O)c2ccccn2)sc1-c1nccn1C
",2.49932,0.805271805667,2.3673528512014013
"COc1cc(NC(=O)c2ccc(N(C)C)cc2)c(Cl)cc1NC(=O)c1ccccc1
",4.9192,0.5647286197079999,1.888071285485445
"Cc1ccc(NC(=O)N2CCC[C@H]2C(N)=O)cc1OC(F)F
",2.07802,0.8960572475749999,2.626382581952269
"CNC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H](CC(N)=O)C2)cc1
",1.1734,0.80429444712,2.6432768622802154
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.2141,0.7493060253049999,3.4645560052909867
"C=CC/N=c1\scc(-c2ccco2)n1/N=C/c1cccs1
",3.84,0.504517119175,3.0434833226654203
"COC(=O)c1c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC2
",3.7325,0.578543647601,2.2319544631201413
"COc1ccccc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
",3.0675,0.8418470162289999,1.7487160207732335
"COC(=O)[C@]1(NC2CC2)CC[C@H](SC2CCCC2)C1
",2.8785,0.7813006278,3.7825911936491785
"O=S(=O)(c1ccccc1)N(CCn1cccn1)c1nccs1
",2.2351,0.694859345529,2.4503606168021417
"COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c(OC)c1
",4.7513,0.565709723604,2.7544254553059013
"COCc1nc(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)cs1
",0.8071,0.787497883748,3.658990386407601
"Cc1nc2c(sc3ccccc32)c(=O)n1CC(=O)Nc1ccc(F)cc1Cl
",4.35082,0.531413533606,2.2785836541457147
"Cc1ccc(-c2nc(CNC[C@@H](O)c3ccc(Cl)cc3)co2)cc1
",4.12662,0.68000668784,2.5583459083541933
"Cc1cccnc1CN(C)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21
",3.00382,0.855190759506,3.2218193663154477
"C[NH+]1CCN(C(C)(C)C(=O)N[C@@H]2CCc3ccccc32)CC1
",0.399,0.8663178234639999,3.9320346166917233
"CCc1ccsc1CNC(=O)N[C@H](CC)c1nccs1
",3.7175,0.8301410397750001,3.1839022671205117
"O=C(Nc1ccccc1COc1ccccc1)N1CCN(Cc2ccncc2)CC1
",4.0103,0.652825339105,1.9957554501971355
"CCOCCNC(=O)Nc1ccc(-n2nc(C)cc2C)nc1
",2.0421400000000003,0.803980537182,2.221298543290976
"CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(OC)cc12
",3.5580000000000003,0.589601119122,4.2064970741683645
"CCCNc1ncc(F)c(-c2ccccc2C)n1
",3.4130199999999995,0.878390261708,2.085969272145761
"CC1(C)CCC[C@H]1[NH2+][C@H](CC(F)(F)F)c1ccccc1
",3.8222,0.83943465037,4.111647043185096
"CNc1cc(N2CCC[C@H]2C[NH2+]Cc2c(C)nn(C)c2Cl)ncn1
",0.94602,0.8227143695029999,3.9962833862215934
"CCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C)C3=O)cc1
",2.1119,0.90491627813,2.1558137779826616
"C[C@@H]1CC[C@]2(C)[C@H]3[NH+]=c4ccccc4=C3CCN2C1
",-0.18600000000000005,0.7023793867199999,4.8369535469016975
"Cc1csc(CN(C)C(=O)CCOc2cc(Cl)cc(Cl)c2)n1
",4.18582,0.746416176059,2.341650469418786
"C/[NH+]=C(/NCc1ccc2c(c1)OCCCO2)N[C@@H]1CC[C@@H](SC)C1
",0.8776,0.564487440214,4.011117618217243
"CN(CCc1ccccc1)[C@@H]1CC[NH2+]C1
",0.4966,0.773786064429,3.648905770142856
"Cn1cc(S(=O)(=O)N2CCCc3cc(C(=O)[O-])ccc32)cc1C(N)=O
",-0.371,0.82311448987,2.8475007836879533
"C[C@@H](C(=O)[O-])[C@H](C)[S@@](=O)c1ccc(F)cc1
",0.7078,0.7957250695389999,3.948987584220016
"C[C@H](SCCO)[C@@H](C)C(=O)[O-]
",-0.5136,0.638393348977,4.387031414260717
"C[C@@]1(C2CCN(c3cc(C(=O)NC4CC4)ccn3)CC2)NC(=O)NC1=O
",0.7883,0.7027631020990001,3.0931262379383413
"CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1
",2.97828,0.601595273527,2.5147574882609707
"C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H]1C
",3.0016,0.837263968612,3.458958895581782
"CCc1ccc(C(=O)NCCOCC[NH3+])o1
",-0.1697,0.65513806196,2.931856167656024
"CC1(C)OC(=O)C(=CSCc2ccc(Cl)cc2)C(=O)O1
",3.2932,0.478427735526,2.8529644667201097
"COC(=O)[C@@H](NC(=O)/C=C/C1CCOCC1)c1ccc(F)cc1F
",2.2779,0.661523532864,3.1460059093525463
"COCCN(Cc1cccnc1)C(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",3.2084,0.821923940537,3.1837426731622984
"C[C@H]1CN(C2=NC(=O)/C(=C\c3ccc4noc(-c5ccccc5)c4c3)S2)C[C@@H](C)O1
",4.5743,0.541848642944,3.391083833702817
"COc1cc([C@H](C)[NH2+][C@@H]2CCOc3cc(C)c(C)cc32)ccc1F
",3.59934,0.906151888296,3.8634250349795867
"C[NH2+][C@H]1CC[C@H](c2ccccc2)C[C@@H]1Cc1nccs1
",2.8313,0.914065536444,4.143330542184523
"CCc1noc(CN(C)Cc2c(CC)nn(C)c2Cl)n1
",2.2133,0.820207648966,2.7644296415452843
"C[C@H](NC(=O)N(C)CCc1ccccn1)c1cccc2ccccc12
",4.1799,0.7313370401420001,2.503473537865231
"Fc1ccc(CN(Cc2ccnn2[C@H]2CCCCO2)C[C@@H]2CCCO2)cc1
",3.9025,0.7135738985250001,3.3186980837575533
"CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3ccccc3c2=O)cc1
",4.6881,0.394381699763,2.0440257433603914
"COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC[NH+](Cc4ccccc4)C3)CC2)c1
",1.0318,0.6386265823899999,3.7331903792910026
"Cc1cccc(N2CC[NH+](CCC(=O)NCC[C@H](C)O)CC2)c1
",-0.02288,0.6809702561579999,3.8180160983310616
"CC[C@@H](C)NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c2ccccc21
",2.124,0.838463711541,2.565705890806409
"COc1cccc([C@H](CO)NC(=O)NCC2CC2)c1
",1.4378,0.7351999662809999,2.462725599349536
"CCc1ccc(O)c(NC(=O)[C@@H](C[NH3+])c2ccccc2)c1
",1.9188,0.7383312887450001,2.907750863450616
"CCn1cc(C(=O)N/N=C/c2ccc(O)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21
",3.2302,0.480630531198,2.4966664658401587
"C[C@H]1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)C[C@@H]1O
",3.5325,0.768541555151,2.8450527652293456
"COc1cc(C[NH+]2CCN(c3ccccc3F)CC2)cc([N+](=O)[O-])c1[O-]
",0.7212,0.637619419145,3.735925590622776
"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNc1ccccc1
",2.9744,0.6787788852969999,2.5400122336018587
"OCCc1ccc(OC[C@H]2CO2)cc1
",0.999,0.720922655598,2.303425579688419
"Cc1cccc2[nH]cc(C(=O)Cc3c(F)cccc3F)c12
",4.17992,0.691238160253,2.236276475712483
"CCCCc1[nH]c(CN2C[C@@H]3c4ccccc4OC[C@]3(C(=O)[O-])C2)c[nH+]1
",0.8995,0.847223252519,4.685143842152424
"Cc1ccc(C)c(CC(=O)Nc2ccc(Oc3ncccn3)cc2C)c1
",4.37536,0.7124965831800001,2.117074395908567
"Cc1ccccc1Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21
",4.25822,0.513265181976,2.1648153109504484
"CC(C)(CNC(=O)c1ncoc1[C@H]1CCCO1)c1ccc(Br)cc1
",3.9962,0.8049877003210001,3.1821845174433143
"N#Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
",2.87418,0.689493855909,2.186754126417526
"Cc1ccnc(C2C[NH+](C3CCCCC3)C2)n1
",1.09982,0.8382985053249999,3.7826248235987983
"CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
",1.6884,0.7022786910619999,2.0994355772226374
"NC(=O)c1cccc(OCC(=O)N[C@@H](c2ccc3c(c2)CCCC3)c2cccs2)c1
",4.0104,0.584395264053,2.7089054856204164
"CC[C@@H](C)[NH+](C)Cc1cnc(Cl)s1
",1.6097,0.821866961561,4.960069619181107
"Cc1ncc2c(c1-c1noc(-c3ccc4[nH]c(C)c(C)c4c3)n1)CC[NH2+]C2
",2.82466,0.571758693669,3.4783981511871342
"CC[NH+](CC)[C@@H](CNC(=O)c1cnccn1)c1ccsc1
",0.9339,0.811895835995,3.977510537505373
"C[C@@H](CCCO)NC(=O)NC1CCC([NH+]2CCCCC2)CC1
",0.8266,0.596163520494,4.151024230303918
"CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC
",3.1725,0.615129993966,2.5317437674194085
"C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cnc3ccccc3c2=O)C1
",1.901,0.8560215608239999,2.7934778488333354
"Cc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](C)[C@@H](C)Oc1ccccc1
",2.57662,0.872138587373,3.6122931309947752
"O=C(OCCNc1ncccn1)[C@H]1CCOc2ccccc21
",1.998,0.675653590352,2.8156955405321504
"COCc1c(C(=O)Nc2ccc3c(c2)C(=O)OC3)nnn1-c1ccc(C)cc1
",2.64482,0.683610332958,2.450557736970355
"CC(C)C[C@H](C)OCCC(=O)/N=c1\[nH]nc2ccccn12
",1.931,0.8884116569689999,3.654823614428452
"Cc1ccc(CNS(=O)(=O)c2cc(N)c(F)cc2C)cn1
",1.89824,0.8499321851039999,2.255037952415975
"Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21
",3.88784,0.551668558845,4.155378713358783
"COc1ccc2nc(NC(=O)CNC(=O)c3ccccc3C)sc2c1
",2.98182,0.729915084025,1.8961899143998284
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1ccc(F)cc1C#N
",3.88072,0.684835725643,2.209729063650005
"Cc1ccc(-n2ccnc2)c(C(=O)NNc2ccc(F)cc2)c1
",3.07672,0.719356306552,2.160347465281525
"COc1ccccc1CCNC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
",2.3703,0.7810249590870001,2.38540780613661
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",2.97926,0.716584307158,2.3705621966558357
"c1ccc([C@@H]2CCC[NH+](Cc3cc[nH]n3)CC2)cc1
",1.7623,0.8681288621529999,4.527603069492633
"COC[C@H](C)CC(=O)N1CCC(SC)(C(N)=S)CC1
",1.6693,0.762796964745,3.384011742950663
"CCc1onc(C)c1NC(=O)N[C@H](c1nnc2n1CCC2)C(C)C
",2.60192,0.874358810184,3.3689620517176437
"COC[C@@H](C)[NH+]1CCN(CC(=O)Nc2ccc(Br)cc2)CC1
",0.623,0.78533865717,3.670592433068895
"N#C[C@H]1CN(c2ccccc2)CC1=O
",1.21548,0.669882013631,3.0352086566114966
"CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCNC(=O)CC3)nc2)C1
",1.8753,0.8407328781260001,2.9624580352509597
"CCn1cc(C2CC[NH+](Cc3ccc(F)cc3C)CC2)cn1
",2.31302,0.921161095809,3.6747519286153287
"COc1cc([C@@H](C)NC(=O)Nc2ccc(C)c(F)c2)cc(OC)c1OC
",4.0426199999999985,0.78413546186,2.4429451280969943
"CCCc1nc(C)c(C(=O)Nc2ccnn2Cc2ccc(C)o2)s1
",3.80254,0.715506254764,2.5513834827230504
"FC(F)(F)CCN(Cc1cnc(-c2cccnc2)s1)C1CCCCC1
",5.2922,0.668207221784,2.6352820054074115
"O=C(CSc1nc2ccccc2s1)N1CCC(C(=O)N2CCCC2)CC1
",3.2494,0.741352526236,2.139955805253134
"O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCC1
",1.2816,0.84199322536,3.31308873968852
"CN(Cc1cc2ccccc2o1)C(=O)NNC(=O)C(C)(C)C
",2.6515,0.834540326636,2.470719511032909
"CCN(CC)[C@H]1CC[NH+]([C@@H](C)C(=O)Nc2cccc(N3CCCC3=O)c2)C1
",1.1394,0.763268080502,4.215310038899411
"COc1ccc(OC(=O)Cc2cccs2)cc1
",2.9048,0.611048842832,1.78571273568671
"Cc1csc(NC(=O)c2cccc(CSc3nccn3C)c2)n1
",3.72962,0.6961324937440001,2.2008411715752327
"C[C@@H](NC(=O)NCCOCC(F)(F)F)c1nnc2ccccn12
",1.6684,0.795715166804,2.9532450073547314
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1OC
",4.4102,0.5183747593370001,2.024003138418258
"CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
",4.095,0.5948462876789999,1.8374910551811683
"Cc1nc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)sc1C
",2.8906400000000003,0.931734529004,2.601336353508577
"COc1ccccc1N1CCN(C(=O)Nc2nc(Cc3ccccc3)n[nH]2)CC1
",2.7582,0.6934630181999999,2.3272068219737125
"CNC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cccc(C(=O)Nc2cn(C)nn2)c1
",-1.9132,0.490031984761,4.365857032697093
"CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C2CC=CC2)cc1F
",2.4118,0.61079008455,2.7136827351896464
"O=C(c1ccccc1)N1CC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1
",1.1131,0.6836472682529999,4.122699110313762
"COc1cc2c(cc1OC)C[NH+](CC(=O)N[C@@H](C)c1ccc3c(c1)CCCC3)CC2
",2.401,0.7706797321789999,3.882970188646991
"Cc1ccc(OCC(=O)Nc2ccc(Br)c(C)n2)cc1
",3.47844,0.910282967054,1.9070273338529748
"COc1ccc(-c2n[nH]cc2[C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1
",2.6926,0.45347189175,3.7427392814004015
"Cc1ccsc1C[NH2+][C@H]1CCCC1(C)C
",2.69862,0.8091916540270001,4.281735090822177
"C/C=C/C(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1OC
",3.425,0.738132210836,2.1713698740790437
"COc1nccnc1N1CCC[C@H](c2nnc(C[NH+]3CCCCC3)n2C)C1
",0.5665,0.843045215507,4.1430917396707185
"CCCNC(=O)[C@@H]1CCCN(c2nnnn2-c2ccccc2)C1
",1.4049,0.912160210888,2.5916309035946856
"Cc1oc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1CN1CCOCC1
",3.27382,0.722822459692,2.9257019290921686
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1
",3.5893,0.918413570228,2.577204382354731
"COCC/[NH+]=C(\N)SCC(=O)N1CCCc2ccccc21
",-0.2593,0.461949843318,3.2157805435090925
"CNC(=O)[C@H]1CCCN1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",1.0976,0.8566978321719999,2.9048994596160416
"Cc1cc(F)cc(N[C@H](C(N)=O)[C@H](C)c2ccccc2)c1
",3.20362,0.8731741190360001,2.8805345885055487
"Cc1nc(C(=O)OCc2ccc(Cl)cc2Cl)ccc1C#N
",3.9255,0.776816467269,2.2225884480183757
"O=C(NCCCCl)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.438,0.669922221701,2.4497713388382696
"O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CC[C@]2(O)CCCC[C@H]2C1
",2.0639,0.90507456878,3.1071678174853643
"CN(C)C(=O)Sc1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
",4.0204,0.357541686951,2.3803814125405847
"CC(C)[NH+](CC(=O)N1CCC(C(N)=O)CC1)[C@@H]1CCCC[C@@H]1O
",-0.6929,0.652010400537,4.269704156570793
"CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCO2)ccc1C
",1.02062,0.881043552623,2.5553162089681383
"CC(=O)Nc1cc(Cl)ccc1NC(=O)[C@H]1Cc2cc(C)c(C)cc2O1
",3.85744,0.847224129433,2.681348955925433
"COC(=O)CCC[NH+]1CCCC1
",-0.3817,0.607490247434,4.3551017424033125
"C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
",4.6101,0.5339848958510001,3.709784373331777
"Cc1sc(Br)cc1S(=O)(=O)NCc1ccc[nH]1
",2.62562,0.8993994803049999,2.7564459599092963
"CN(C)c1c(Cl)cccc1NC(=O)N1CCCN(c2nccs2)CC1
",3.6067,0.8622796004090001,2.388356328267649
"CO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1
",3.0876,0.7615227062559999,3.619026719428616
"CCC(CC)NC(=O)CN1CCN(c2cccc(C)c2C)CC1
",2.73024,0.871758476371,2.02003111912768
"C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2nnn[n-]2)o1
",0.8174,0.821416657122,4.422479824515168
"CCCN(C)C(=O)C[C@@](C)(C(=O)[O-])c1ccccc1
",0.9527,0.7778612349770001,3.1129963583352787
"O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1
",2.4169,0.666012906451,3.2243367040742417
"CC(C)[C@H]([NH2+][C@H]1CCCS[C@H]1C)C(=O)[O-]
",-0.3916,0.7432090709579999,5.4631238760272485
"CC(C)(C)OCc1cccc(CNC(=O)C(=O)Nc2cccnc2)c1
",2.6516,0.8165385396789999,2.1655274999129066
"COc1cccc2cc(C(=O)NS(=O)(=O)N(C)Cc3ccccc3)oc12
",2.548,0.7148728055210001,2.2667348635416382
"C[C@@H]([NH3+])CCCCN1CC[NH+]2CCC[C@@H]2C1
",-0.85,0.617707187364,5.64431782788939
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cccc(C[NH+]3CCCC3)c1)C2
",0.5341199999999999,0.854882292699,4.764530071058067
"COc1ccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@@H]3c2ccc(OC)cc2)cc1
",1.9681,0.6562307622569999,3.1304496066895897
"Cc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccccn4)ccc32)c1
",4.93986,0.507950206765,2.115261399741801
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)C1
",3.47718,0.8364146747460001,2.7534038381798283
"CS(=O)(=O)c1cc(Cl)ncn1
",0.5335,0.6215453027610001,2.6578385325837037
"COc1ccc(CNC(=O)N2CCOC[C@@H]2CC(=O)N2CCCC2)cc1
",1.6181,0.8726033795200001,2.6441257911522498
"Cc1cc(NC(=O)[C@@H](C)O/N=C(/N)Cc2ccccc2)no1
",1.84152,0.484498118102,2.8212983884038816
"Cc1cc(C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c(C)o1
",2.6892400000000003,0.760080828723,2.3113801743951665
"CN1C(=O)/C(=C/c2ccc(C#N)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1
",3.62868,0.7120703188770001,2.4896242621805658
"CCC[C@H]1C[C@H]1N/C(NC1CC[NH+](C2CCCC2)CC1)=[NH+]\C
",-0.5895,0.421988322686,5.407709998337059
"C[C@]1([C@H](O)c2ccc3c(c2)CCCC(=O)N3)CCCO1
",2.5639,0.869919950001,3.59918247196684
"C=CCn1c(C)cc(C(=O)CN2CC[S@@](=O)C(C)(C)C2)c1C
",2.3165400000000003,0.617921336332,3.6438590226302345
"COc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
",3.8064,0.654975205224,2.0456886837315125
"CCCC[NH+]1CCC(NC(=O)[C@@H]2SCCc3sccc32)CC1
",2.0421,0.864731267585,4.5822144088753465
"CC[C@@H](C)N(C)S(=O)(=O)c1ccc(N)cc1Cl
",2.3412,0.8597386041060001,2.7180189534592163
"COc1ccc(Cl)cc1CN1CCN(C(=O)N[C@H]2C[C@H]2C)CC1
",2.5842,0.915851450855,2.7791521352779824
"O=C(NCc1ccccc1-n1ccnc1)c1cnc2ccc(F)cc2c1
",3.4896,0.601609346358,2.2363232141600164
"CCn1nc(-c2nn3c(-c4cccc(F)c4)nnc3s2)cc1C
",3.18372,0.5709435193169999,2.579319493253553
"Cc1c(C(=O)/C=C/c2ccc(C#N)cc2)cnn1-c1ccc(F)cc1
",4.0876,0.514419150503,2.1965890476609324
"Cc1ccccc1OCc1nc2cc(C(=O)[O-])ccc2n1C[C@H](C)O
",1.66802,0.744046977872,2.9816811202828153
"CCc1ccc([C@H](C)NC(=O)N(C)[C@@H](C)CCSC)cc1
",4.093,0.791735268108,2.9922001755500816
"C[C@@H]1C[C@H](NC(=O)N(C)CC2CC[NH+](C)CC2)CN1c1ccccc1
",1.2199,0.871790177508,4.132624761129762
"Nc1noc(-c2ccc3nccnc3c2)c1I
",2.4716,0.689438190805,2.7400942113539006
"C[C@@H]1CCCN(C(=O)N[C@@H]2C[C@@H]2[NH3+])C1
",-0.1893,0.6222696936850001,3.9065822740895593
"C[NH+]1CC[C@@H](CNc2ccc(C#N)c([N+](=O)[O-])c2)C1
",0.41298,0.6203140808959999,4.402742524079754
"Cc1cccc(CNC(=O)CN2C(=O)N[C@@](C)(c3cnn(C)c3)C2=O)c1
",0.81192,0.7885481718440001,2.8300114065368653
"Cc1cccc2nc(C[NH+]3CCC(OCc4ccccc4F)CC3)cn12
",2.54592,0.7619940885780001,3.4800995299494906
"CCc1cc2c(N3CCN(c4[nH+]ccn4C)CC3)ncnc2s1
",1.7329,0.739911921495,3.4681315066133287
"O=C(CCCc1cccs1)N1CCC[C@H](c2nc[nH]n2)C1
",2.5951,0.920833224262,3.313053639242346
"O=C(c1cc2c(s1)CCCC2)N(Cc1ccncc1)Cc1cccnc1
",4.2595,0.652742306277,2.341103415537587
"COCCCC(=O)N1CCN(CC[NH3+])CC1
",-1.2009,0.614812341751,2.6684869368867936
"Cc1ccc([C@H](C)OC(=O)Cn2ncc3ccccc3c2=O)cc1
",3.00932,0.6855100221320001,2.5276035219682
"O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
",2.0615,0.638295938584,3.2784107328777825
"Cc1cc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)no1
",2.34062,0.814256571824,2.1170920117798038
"Cc1cc(C)n(-c2ccccc2NC(=O)Cc2cc(F)ccc2F)n1
",3.94854,0.754395936706,2.083601785627192
"CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2cc(F)c(F)c(F)c2)c1
",3.7114,0.828323621964,2.0140106886054028
"Cn1ncc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1=O
",1.4659,0.916628133,2.2087476748046218
"CN[C@]1(C#N)CC[C@H](N2CC[NH+](CC(C)C)CC2)C1
",-0.12282,0.767838416737,5.0931274297401306
"CCc1cc[n+](CC(=O)Nc2ccc(Br)cc2C)cc1
",3.24612,0.8420573896889999,2.2774861250617673
"Cc1cc(C(=O)N2CCN(C[C@@H](O)c3cccc(F)c3)CC2)on1
",1.61352,0.928546012888,2.6756922097510056
"CC[NH+](C)CC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3
",1.7074,0.900534219903,4.664160326793198
"NC(=O)c1cccc(CNS(=O)(=O)c2ccccc2)c1
",1.264,0.878631143154,1.6683369492375917
"CC(C)c1[nH+]ccn1CC[C@H]1CCC[C@@]1(N)C#N
",1.83688,0.887536299523,5.1858747017576015
"CCC[C@@H](C#N)NC(=O)c1cccnc1SCc1ccc(F)cc1
",3.93508,0.747451693805,2.737366644140147
"C[C@H](Nc1ncc(Br)cn1)c1cccc(N2CCCC2=O)c1
",3.539,0.8838688314740001,2.7568418127215004
"COc1ncccc1CS(=O)(=O)[C@H](C)C(=O)[O-]
",-0.8566,0.7140838673440001,3.3611265758368374
"CC[C@@H](NC(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1)C(=O)N1CCOCC1
",-0.1261,0.564788856293,4.393158497477298
"CC[NH2+]CC/C=C/c1ccc(OC)c(OC)c1
",1.6904,0.737055058329,3.056985812609786
"O=C(On1ccccc1=O)c1cccc(Br)c1
",1.8798,0.854752786443,2.344448312609787
"Cc1nnsc1-c1nnc2sc(C(F)(F)F)nn12
",2.03152,0.689443352306,3.2182541952226837
"COc1ccccc1/C=C/C(=O)N(C[C@H]1CCCO1)[C@@H]1CCSC1
",3.2215,0.729407103541,3.276189486349112
"Cc1ccccc1/[NH+]=C/c1sc2ccccc2c1[O-]
",2.11452,0.712213659864,3.616367265202839
"CCc1nn(C)cc1NC(=O)/C=C/c1ccc(N2CCCC2=O)cc1
",2.7612,0.847842211066,2.5140072491777268
"CC(C)[C@H](C)NC(=O)N[C@@H](c1nc(-c2ccncc2)no1)C(C)C
",3.1724,0.835707172834,3.1818790168186433
"COCC(=O)N[C@H](C(=O)Nc1ccc(-n2ccnc2)c(F)c1)C(C)C
",1.7371,0.804142797199,2.6908024676311197
"Cc1ccc2cc(-c3noc(C)n3)c(N[C@@H](C)c3ccccc3)nc2c1
",5.07474,0.536882628825,2.7211824065368653
"Cc1csc(-c2ccc(OS(=O)(=O)c3cc(F)ccc3F)cc2)n1
",4.16442,0.624573792391,2.22362040444926
"C[C@H](N[C@H]1CCN(C)C1=O)c1cccc(OCC(=O)N(C)C)c1
",1.0349,0.8625042700130001,3.0576681036845748
"CC(C)(C)C(=O)N1CCCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1
",2.652,0.8338196599969999,2.168780010421017
"[NH3+]CCCN(C(=O)NC1CCCC1)C1CCCCCC1
",2.2954,0.748114439665,2.7982075725797664
"COc1cccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1
",3.756,0.651860341212,2.2087379521051003
"COc1ccc(C[NH+](C)CC(=O)NCc2cc(F)cc(F)c2)cc1
",1.3045,0.8101591252179999,3.3297485040712607
"CC(C)NC(=O)c1ccc(N(C)CC[C@H](C)O)c([N+](=O)[O-])c1
",1.9401,0.595937549515,2.7552258976021355
"Cc1ccc(NC(=O)NCc2ccnc(OCC3CC3)c2)s1
",3.5620199999999995,0.8353429590000001,2.4629123681757683
"C=C[C@@H](CC(=O)Nc1c(C)cccc1C(=O)OC)c1ccccc1
",4.080019999999998,0.619679880406,2.665259181453578
"C[C@@H]1CN([C@@H]2CCCc3ccccc32)CCO1
",2.7847,0.732225100805,2.88932493452932
"Cc1cccc(NC(=O)c2c(NC(=O)C[NH2+]CC(C)C)sc3c2CCC3)c1
",2.95542,0.677895906799,2.982030212850168
"Cc1cc(N2CCC[C@@](CCCc3ccccn3)(C(N)=O)C2)ncn1
",2.27482,0.8742178614120001,3.15489661478831
"Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C
",3.1650400000000003,0.786193816023,2.1186659518957054
"CC(C)OC(=O)CSc1nnc(N)s1
",1.164,0.628676381305,2.4407271443965914
"O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1
",3.286,0.685342071031,1.7967904042245753
"C[C@@](O)(CNC(=O)c1cccnc1Cl)c1ccc(F)cc1F
",2.6507,0.846056693505,2.7746795050291926
"Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)COC[C@@H]4CCCO4)CC3)noc2n1
",3.45162,0.7120753594410001,3.289773302752572
"CSc1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1
",4.12292,0.812073465541,2.142328438418021
"CC[C@@]1(c2ccc(Cl)cc2)C[NH+]=C(N)N1CC1CC1
",1.0662,0.8768453792090001,3.8851070217007706
"CCn1nc(C)c2[nH]c(=S)n(CC[C@@H]3CCC[C@@H](C)C3)c21
",4.44011,0.8115577052140001,3.695380742351703
"CC1CCN(S(=O)(=O)c2ccc(-c3noc(CCC(=O)Nc4cccc(F)c4)n3)cc2)CC1
",3.8676,0.5417533080820001,2.2506485740396904
"O=S(=O)(NCc1cc2n(n1)CCC[NH2+]C2)c1cc(Cl)c(Cl)s1
",1.197,0.8442134401899999,3.8816042504870047
"CNC(=O)CC1CCN(C(=O)N[C@H](CC(C)C)c2ccccc2C)CC1
",3.63992,0.793148173176,2.7508748680753285
"COc1ccc(N2CCN(C[C@@H](O)c3ccc(F)cc3F)CC2)cc1F
",2.9681,0.8741857001279999,2.5711034771374965
"COc1ccccc1NC(=O)COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
",2.66728,0.710402482913,2.721716822812196
"Cc1nc(C)c(C(=O)N[C@@H](C)c2cccc(-n3ccnc3)c2)o1
",2.96814,0.7960171437540001,2.9617891160825405
"C[C@@H](CN1CCCCCCC1=O)C(N)=S
",1.7013,0.7538434345899999,2.816410298541287
"Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1C
",4.10224,0.7224460585889999,2.5913177309666366
"COCCOc1ccccc1CN1CCN(c2cccc(F)c2C#N)CC1
",3.04478,0.6943877040719999,2.145773299116128
"CCC[NH2+][C@H](C1CCOCC1)[C@@H]1CN(CCC)CCO1
",0.8658,0.7657832571950001,4.290114721024499
"COc1cc(F)cc(CNC(=O)C[C@H]2CCOc3ccccc32)c1
",3.4069,0.896006841937,2.628040222735464
"O=C(CCCn1ccnn1)Nc1cc(Cl)ccc1C(=O)N1CCCCC1
",2.9765,0.832909645106,2.2626190279251994
"CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H]2C[C@@H]2c2sccc2C)C1
",1.70022,0.892615002482,3.822284606213368
"C[C@H](CC1CC1)NC(=O)NC[C@](C)(O)c1cnn(C)c1
",1.1154,0.739729122583,3.510311891669944
"CS[C@H]1CCC[C@H](NC(=O)N[C@@H](C)c2ccc(-n3cccn3)cc2)C1
",3.9067,0.823762351127,3.382774685707668
"C=CCN(C(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1
",4.0758,0.347293697755,2.336104895648296
"CC(C)(C[NH2+]Cc1cnn(-c2ccccc2)n1)S(C)(=O)=O
",0.1539,0.8448877244640001,3.4800722676470244
"N[C@@H](c1ccc([S-])cc1O)C(F)(F)F
",1.8601,0.717418143927,4.0283836566114966
"O=C(CSc1nnc(C2CC2)n1C1CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.8028,0.621712547312,3.0771758723655385
"CC(C)NC(=O)CSc1n[nH]c(N/N=C/c2ccc(Br)cc2)n1
",2.6299,0.378161156454,2.494084151672059
"Cc1cnc(Cl)nc1-c1cc(Cl)ccc1Cl
",4.41222,0.688440106121,2.2120058180056748
"CCS(=O)(=O)CCn1ccc([C@@H](C)[NH2+]C)c1
",0.177,0.7966848025450001,4.260365678646939
"CC1CCN([C@H](C[NH+]2CCC(C)CC2)CS(=O)(=O)c2ccc3ccccc3c2)CC1
",3.0288,0.759085380563,3.7943604668060287
"CCc1cccc(S(=O)(=O)NCc2csc(N(C)C)n2)c1
",2.25,0.886719032652,2.2893173604852195
"C[C@H]1CN(C(=O)[C@H]2CC[C@@H](NC(=O)c3[nH]nc4c3C[NH+](C)CC4)C2)C[C@@H](C)O1
",-0.4852,0.6753045613230001,4.872203336333103
"O=C(CSC1=[NH+]CCN1)Nc1cccc(Cl)c1N1CCCCC1
",1.0418,0.767175297817,3.1990842046615486
"COc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)Cn3cccn3)C2)c1
",2.8802,0.635428997627,2.9670449155175067
"CC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C)c(F)c2)cc1
",4.21942,0.797059714209,2.241825261475612
"CS[C@H]1CC[C@@H](NC(=O)[C@H](C)Oc2cccc(Br)c2)C1
",3.6167,0.8515378927130001,3.282886497669716
"CCOC(=O)[C@@H]1CCCN(C(=O)NCc2ccc(Cl)cc2)C1
",2.8247,0.860519214547,2.315623450438622
"COCC[NH2+]CC(=O)N[C@H]1CC[C@H](C)[C@@H](C)C1
",0.1371,0.6689887779129999,4.407674033008243
"O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",2.901,0.5879086485939999,2.3888648193190125
"CC(=O)Nc1cccc(C2=NN(C(C)=O)[C@@](C)(c3ccc4ccccc4c3)O2)c1
",4.2114,0.7026617650560001,3.0062869417839235
"O=C(Cc1cccnc1)N[C@@H]1CCC[C@@H]1Oc1ccccc1
",2.7404,0.917959683919,2.7505937335441613
"CC(C)[C@@H](O)CCNC(=O)c1c[nH]nc1-c1ccc(F)cc1
",2.3526,0.767095027942,3.035155053579003
"Cc1cc(C)c2c(c1)CCCN2C(=O)CCc1c(C)noc1C
",3.82028,0.8385558719859999,2.445261647973833
"C[NH+]1CCN(c2ccc(CNC(=O)c3cc[n+]([O-])cc3)cn2)CC1
",-1.0203,0.584733219355,3.454114409341188
"O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccs2)N1CCN1CCOCC1
",2.7319,0.675214621834,2.876588476745249
"CCOC(=O)c1cccc(N[C@@H]2CC[C@H](SCC)C2)n1
",3.3444,0.800386988301,3.265886115691534
"Cc1noc(C)c1CN(C)C(=O)C(=O)Nc1cccc(-c2ncon2)c1
",1.93854,0.715297431678,2.7338832302434284
"COc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nc3ccccc32)cc1
",3.8047,0.625616461928,2.1182779861295185
"CCC[NH+]1Cc2cccc(NC(=O)C(=O)N3CCN(c4nccs4)CC3)c2C1
",0.7389,0.755720350509,3.887296940368346
"CC(=O)N1CCCC[C@H]1c1ccc(Nc2cnccn2)nc1
",2.6887,0.938789835627,2.8472264281061155
"CC[C@H]([NH3+])c1ccc(O[C@H]2CCO[C@@]3(CCSC3)C2)cc1
",2.8131,0.924049720506,4.8239851156618725
"O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)o2)cc1
",3.7159,0.472042663685,2.5567213908165094
"CN(c1ccc(C(=O)[O-])cc1[N+](=O)[O-])C1CC1
",0.5569,0.572557303256,2.8103311972251706
"C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)NC1=S
",1.7762,0.34788821673500003,3.0064818703369887
"O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(Cc2cccs2)CC1
",3.4575,0.564367199384,2.2463672014530083
"O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)/N=C1/N=N[C@@H]([C@@H]2CCCO2)S1
",2.7583,0.7557330550779999,3.872037149352684
"OC[C@@H]1COCCN(c2ncnc3[nH]cnc23)C1
",-0.202,0.791223154632,3.2974621834134514
"Cc1ccc(CN2CC[NH+](C)CC2)c(C)c1
",0.63374,0.7806749826430001,3.376566936886793
"CC(C)(C)[NH2+]Cc1nc2cc(Br)ccc2o1
",2.4522,0.919700614128,3.385325748075603
"Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(C3CCCC3)nc2n(C)c1=O
",2.2324,0.451409289191,2.5076063577805527
"CC[C@@H](C(=O)Nc1ccc2c(c1)C(=[N+](CC)CC)Nc1ccccc1O2)c1ccccc1
",5.8356,0.477816374283,3.2268666527801777
"CC1(C)CCSC[C@@H]1Nc1ccccc1-n1ccnc1
",3.8159,0.90191196052,3.3563851793081434
"CC(C)[C@H]1CN(C2C(C)(C)C2(C)C)[C@H](C(C)C)C[NH2+]1
",2.3492,0.832745450519,4.8670562577517416
"Cc1nn(CCC(=O)NCc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCOCC1
",1.88074,0.713518235757,2.278174323230626
"CCN(CC)C(=O)CCC(=O)Oc1ccccc1C
",2.54902,0.583951879181,1.9294465766606117
"CC(=O)Nc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1
",3.0926,0.665995184523,1.9971920013144315
"C[C@H](NC(=O)Nc1cccn(C)c1=O)c1ccc(-c2cncnc2)cc1
",2.725,0.7541356750429999,2.7143679034183616
"Cc1cc(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)ccc1Br
",4.54982,0.536433340472,2.0698292007044192
"Cc1nnc(NC(=O)NC[C@H](C(C)C)N2CCOCC2)s1
",1.32482,0.866561070573,2.891691671794815
"CC(C)N1CCC[C@@H](C[NH3+])[C@@H]1c1ccccc1C1CC1
",2.9674,0.889432695669,3.6261309392889913
"CCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2c(F)ccc(Cl)c2F)CN1C
",1.4857,0.7905961856199999,3.2537330028326266
"CC[NH2+][C@@H](C=C(C)C)C1(N2CCOCC2)CCCC1
",1.5495,0.7729381492759999,4.355505860597722
"CCCn1c2ccc(Cl)cc2c2nnc(N/N=C/c3ccccc3)nc21
",4.4889,0.400027338268,2.4129673437146733
"CCO[C@H](C)c1nc(C)c(CC[NH3+])s1
",1.33342,0.8142910831419999,4.065075559445504
"CCCn1nnnc1COc1ccnc2cc(OC)ccc12
",2.2189,0.6963287759319999,2.2598353764175254
"CCOc1ccccc1CCC(=O)Nc1ccc2c(c1)OCO2
",3.3853,0.870621431669,1.8457693940989763
"CCNC(=O)[C@H]1C2=C(CCCC2)S[C@H]1NC(=O)C1=NN=C(c2c(C)cc(C)cc2O)C1
",3.32734,0.641564290694,4.207291753903894
"CCCNc1nc([C@H]2CSCCO2)nc(CCC)c1Br
",3.818,0.8100406085199999,3.571830202343186
"C[C@H](CNC(=O)c1cccc2[nH]ccc12)[NH+]1CCCC1
",0.9649,0.773911872216,3.94653929071398
"CCCCC(=O)Nc1nc(-c2ccc(C)cc2)cs1
",4.24722,0.849625747959,1.7520643281399035
"CCSC1(SCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)[NH2+]C(C)=C[C@]12C#N
",0.83986,0.646737068888,5.549354872907507
"C/C(=N/NC(=O)[C@H](O)c1ccccc1)c1cccc(Br)c1
",3.0229,0.6525971666629999,2.492978764363261
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)Cn1ccnc1
",1.7502,0.849769546621,2.9864536144284504
"Cc1cc(Br)ccc1C(=O)Nc1cnn(CCO)c1
",2.19862,0.908608758262,2.1108219478786534
"CCOC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc(C)c1C
",4.93824,0.395332506008,4.014965413306664
"Cc1cnccc1CN[C@@H]1[C@H]2CCC[C@@H]2[C@H]1c1ccccc1
",4.06192,0.8851359810680001,3.501246321770357
"COc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc32)cc1
",3.26572,0.625514971407,2.13110525177885
"Cc1cc(C#N)cc(C)c1OC(=O)[C@H]1CCCN(CC(F)(F)F)C1
",3.35482,0.6136661147420001,2.9826374133709166
"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nccs1
",2.9263,0.852715032079,2.6281681714139817
"COC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(C)=O)c(C)n1C
",2.64144,0.582193704667,3.0825894165703103
"N#CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1
",4.21828,0.494027769431,2.1460301284047336
"COCCn1cc(NC(=O)N2CCCCC[C@H]2c2ccccc2)cn1
",3.6787,0.8770543443019999,2.600844718054905
"CC1(C)CN(C(=O)C(=O)Nc2ccc3nccnc3c2)CC[S@]1=O
",0.9378,0.787378161842,3.4600449449438195
"CC[NH+](CC)[C@@](C)(CC)C(=O)Cc1cccc(F)c1
",2.0307,0.804859952888,3.8292198877470427
"CC(C)(C)[NH2+]CC(=O)N[C@](C)(C(=O)[O-])C1CC1
",-1.6169,0.6442524090999999,4.5772097243162655
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)Nc1nncs1
",1.3662,0.892851285735,2.9417125819522685
"CCC[C@H](NC(=O)N(C1CC1)[C@H](C)C1CC1)c1nnc2ccccn12
",3.543,0.8178418332140001,3.4687865998544165
"Cc1nn(Cc2cc(=O)n3c(C)cccc3n2)c(=O)c(C#N)c1C
",1.09644,0.7136032178849999,2.627277559234773
"C[C@@H]1C[C@H]([NH3+])CN(CC(=O)Nc2ccc(F)cc2Cl)C1
",1.3699,0.895109628698,3.419981308919362
"COc1cc(OC)c(CNC(=O)/C=C/c2ccc(C)c(Cl)c2)c(OC)c1
",4.003819999999998,0.716607343416,2.1896910279251984
"CC(C)[C@H]1CC[C@H]([NH3+])[C@H](Sc2ccncc2)C1
",2.6089,0.894243817181,4.235442915986964
"COc1ccc(NC(=O)CCc2csc(NC(=O)c3ccc(Cl)cc3)n2)cc1Cl
",5.2821,0.495138140846,2.015711825836423
"CS(=O)(=O)CC[NH+](C1CC1)[C@H]1CCC[C@H](C2CC2)C1
",1.0471,0.803261075177,4.785605085363235
"Cc1ccccc1[C@@H](NCCc1nnc(-c2ccccc2)o1)C1CC1
",4.32842,0.6699647999399999,2.655041978328878
"C[C@]1(C(=O)Nc2ccc(C(=O)[O-])c(O)c2)CCCO1
",0.2633,0.835187536083,3.3785999434379583
"C[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1c(F)cccc1F
",2.8761,0.794158656067,3.1679630425311487
"Cc1ccc2cccc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2n1
",2.06902,0.697078565193,3.238511818166936
"CC(C)(C)/C=C/N1N=NC(c2ccccc2)(c2ccccc2)C1=O
",4.6994,0.7726643826180001,3.0607651569311964
"CC(=O)[C@H](C)Cc1ccccc1[N+](=O)[O-]
",2.3624,0.5625498199310001,2.5035846512617383
"CN(C(=O)c1cc(-c2ccccc2)[nH]n1)C1(C#N)CCC1
",2.59498,0.93629433836,2.614844402700749
"CCOC(=O)C1CC[NH+](CCc2nc(-c3ccccc3)no2)CC1
",1.1371,0.8147621521770001,3.2777325842097973
"COc1ccc(-c2csc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1
",4.963,0.5646950207329999,2.4742159361466487
"CCCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21
",4.6191,0.634310400508,2.388035404206704
"CNC(=O)[C@H](C)CN(C)C(=O)c1ccn(-c2cccc(F)c2)n1
",1.4655,0.916551956391,2.8679571296074773
"CN1C(=O)C[C@H](NCc2csc(-c3ccccn3)n2)[C@@H]1c1ccc(Cl)cc1
",3.9201,0.683622375189,3.3072873441125834
"O=C1S/C(=C/c2ccccc2O)C(=O)N1CNc1cccc(Cl)c1
",4.1515,0.770441499927,2.2950239804606056
"COC[C@H](C)NC(=O)Nc1ccc2nc(C)oc2c1
",2.29262,0.8884890872319999,2.658841999930088
"C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3cccc(-c4ccccn4)c3)CC2)C1
",2.802,0.882767273174,3.634815681248064
"O=C(Cn1nc2ccccn2c1=O)OCc1ccccc1Cl
",1.8928,0.6935512268780001,2.1732090714724706
"COc1ccc(CCCNC(=O)Nc2ccccc2Cl)cc1
",4.1029,0.7580833782699999,1.6230925879559877
"CN(Cc1cnn(Cc2ccccc2)c1)c1nc2ccccn2c1[N+](=O)[O-]
",3.1237,0.383648562289,2.550382766571751
"C[C@@H](NC(=O)c1ccn(C)n1)[C@H]1CCCO1
",0.7174,0.835184808152,3.1450179049601714
"C[NH+]1CCN(NC(=O)c2csc(-c3cnccn3)n2)CC1
",-0.9248,0.8041661595720001,3.7329992320336816
"C[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1ccc(N(C)C)cc1
",4.467,0.546746499331,2.529095366423713
"COCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2[C@@H]1c1ccc(O)cc1
",3.28232,0.716791241038,2.7481900717184193
"Cc1cccc(Cn2c([C@H](C)NC(=O)C3CC3)nc3ccccc32)c1
",3.98022,0.7407848361480001,2.404615412188093
"Cc1c(C(=O)OCCCC(N)=O)sc2ccc(F)cc12
",2.77112,0.676960862137,2.1892780331536734
"COCCNC(=O)Cn1cc(NC(=O)N[C@H]2CCCC[C@H]2C)cn1
",1.3459,0.6614060514600001,2.9901853105249363
"CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1C
",2.45682,0.801853095307,1.9346055348191769
"CO[C@]1(C)C[C@H](N(C)C(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)C1(C)C
",1.9946,0.8332001946950001,4.226886727127786
"Cc1cc(C)c(NC(=O)CSc2ccc(Br)cc2)c(C)c1
",5.10516,0.734197712809,1.88650887242156
"CCO[C@H]1CCCN(C(=O)Nc2cccc(F)c2F)C1
",2.9976,0.917179308566,2.5825510091679402
"Oc1c(O)/c(=N\CCN2CCOCC2)c1=[N+]1CCN(c2ccc(F)cc2)CC1
",-0.3622,0.7245685136810001,3.1957272027823214
"COCC[C@@H](C)C(=O)Nc1ccc(Br)cc1
",3.0602,0.892502232686,2.2613994483655926
"CCN(C(=O)CNc1cc(Cl)ccc1C(=O)N1CCCCC1)C1CCCCC1
",4.5592,0.721095452457,2.2585479292780484
"CC(C)[C@H](C(=O)NCCCc1nnc2ccccn12)N1Cc2ccccc2C1=O
",2.4587,0.627335787545,2.9753042296973025
"O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2c(ccc3ccccc23)O1
",0.5647,0.7969442873899999,3.9008526438943374
"COc1ccc([C@H](NCC(=O)N2CCNC2=O)c2ccc(C)cc2)cc1
",2.23442,0.837591994823,2.6246466975971567
"CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](C)c1ccc(Br)cc1
",4.22,0.7048124319269999,2.5400433177753925
"C[NH2+][C@H](C)c1ccc(N2CCC(CO)CC2)cc1
",1.1495,0.850810824541,3.3030442887664773
"C[C@@H](C[NH2+][C@H]1CCC[C@H]([NH3+])C1)c1ccccc1
",0.9066,0.789379736129,4.783502237023073
"CNC(=O)COc1cccc(N[C@H](C)C[C@@H]2CCC[NH2+]2)c1
",0.7277,0.7057308140430001,3.9883861269670864
"COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)cc1
",4.36514,0.6054871780910001,1.8235555198118227
"O=C(NCCOc1cccnc1)[C@H]1COc2ccc(F)cc2C1
",1.967,0.861551620415,2.6383875052020334
"COc1ccc(OCc2ccc(/C=N/NC(=O)C(F)(F)F)o2)cc1
",2.8796,0.642036816482,2.30080961225638
"Cc1cc(N)c(C)c(S(=O)(=O)NCC(=O)NC2CC2)c1
",0.44254,0.7008743782790001,2.2681735602680693
"CN(C(=O)/C=C/c1ccc(C(N)=O)cc1)c1ccc2ccccc2c1
",3.6149,0.7237885874609999,2.075784280597011
"COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
",4.2908,0.7391249451459999,2.769530117090637
"O=C(CCn1cncn1)N1CCC[C@@H](c2nc3ccccc3s2)C1
",2.6841,0.728726973845,2.811073036339496
"CCOC(=O)[C@]1([NH3+])CCC[C@@H]1CCOC1CCC1
",1.2895,0.736681181398,4.023564855603755
"O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-n2cccn2)cc1
",3.5709,0.916321127196,3.4414853127022957
"CN(Cc1cnc2ccccc2n1)C(=O)[C@@H]1CCC(=O)N(C2CCCC2)C1
",2.7694,0.8297206197679999,2.8892308079053097
"C[C@@H]([C@H](C)C(=O)[O-])[S@@](=O)c1cccs1
",0.6302,0.7774302558789999,4.500120407364535
"C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\NC(N)=O
",3.3344,0.493452548534,4.254802588284294
"COCCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1F
",2.5833,0.334816606455,2.891891586998055
"CCCN(C)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.2545,0.878125172944,2.6934626095091883
"COc1ccc(-n2c(S[C@H]3CCCCC3=O)nc3ccccc3c2=O)cc1OC
",4.0067,0.571204584444,2.7259566856750603
"CCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@H]1c1ccc(O)c(OC)c1
",4.8853,0.433826284508,3.0118762705429774
"O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)s1
",4.6192,0.56744743757,2.8113753796720165
"N#Cc1ccc(NC(=O)N2CCO[C@@H](CO)C2)cc1
",0.78328,0.837106868659,2.593421245213106
"Cc1cc(=O)n(CC(=O)Nc2c(C)cccc2Cl)nc1C
",2.46066,0.946597161354,2.137037142699377
"COc1ccc(NC(=O)c2ccc3c(=O)n(C[C@H]4CCCO4)c([S-])nc3c2)c(OC)c1
",2.7508,0.462974350721,3.0907677885077707
"CCOC(=O)c1c(C)[nH]c(C(=O)CN2CC[NH+](CC)CC2)c1C
",0.21134,0.594823949487,3.5176320806661407
"CCc1c(C(=O)NC[C@H](O)c2ccco2)cnn1-c1ccccc1
",2.4911,0.728771028474,2.7233418949762673
"Cc1cc(F)ccc1-n1[nH]c(C(C)(C)C)c(Br)c1=O
",3.67312,0.8294575283869999,2.7115301742937468
"CC[NH+]1CCC(CCNC(=O)NC[C@H](O)C2CCOCC2)CC1
",-0.222,0.539268399895,4.138473613123963
"O=C(c1ccccc1OC(F)F)N1CCC(c2nnc3ccccn23)CC1
",3.3505,0.6916098253090001,2.3423194529622826
"C[C@H]1Cc2ccccc2N1C(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12
",6.8227,0.313293533031,2.9485302558806317
"COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O
",4.80742,0.457416744068,2.992827890238372
"CCc1nn(C)c(OC)c1CNC(=O)c1cc(C)nn1CC
",1.44592,0.8851386989,2.6660310494944484
"CC[C@@H](C)[NH2+]Cc1cc(Br)c(OC(F)F)c(OC)c1
",2.9210000000000003,0.821871064114,3.8393357248511157
"O=C(NCCSc1cn[nH]n1)[C@@H]1NCCc2[nH]c[nH+]c21
",-0.9578,0.43987053027,4.578152112725398
"Cc1cccc(NC(=O)N[C@H]2CCC3(C2)OCCO3)c1Cl
",3.06552,0.8719033423,3.454552839193963
"CCOC(=O)CN(C(=O)CN1C[C@H](C)O[C@@H](C)C1)c1ccccc1
",1.6919,0.747099963897,2.9420378937625937
"CCCOc1ccc(Cl)cc1C[NH2+]Cc1ccccn1
",2.7874,0.846667078728,2.9398871481765827
"C[C@H](Cc1cccs1)N(C)Cc1ccccc1C(=O)NN
",2.4146,0.489399447243,2.743922701781777
"CCC1CC[NH+]([C@H]2Cc3ccc(OC)cc3[C@H]2N)CC1
",1.3246,0.883061400904,4.453266682493156
"O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCC[C@H](O)C1
",1.8413,0.928120932199,2.720377065644751
"Cc1csc(Oc2cccc(N)c2C)n1
",3.13444,0.7802566478219999,2.4515979539687507
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1c2ccccc2C[C@H]1C
",4.0722,0.848818400754,2.762762765229347
"C=CCc1cccc2c1OCN1c3ccccc3C(=O)N(OC(=O)OCC)[C@@H]21
",3.8141,0.575210419886,3.5989352309666365
"C[NH+](Cc1ccc(Cl)c(N)c1)[C@H]1CCSC1
",1.4424,0.811407556223,4.581648674190942
"[S-]c1nnc(COc2ccccc2)n1Cc1ccccc1
",2.8112,0.674410452866,2.34925503482423
"Cc1cc(C(=O)CSc2ncccn2)c(C)n1C[C@@H]1COc2ccccc2O1
",3.70994,0.35002280002,2.9340695899409948
"Cc1nccn1Cc1ccccc1-n1ccnc1-c1cc2n(n1)CC[NH2+]C2
",1.36602,0.603937814929,3.5561492310687903
"COc1cc(CNc2nc(C)c(-c3ccn(-c4cccc(F)c4)n3)s2)cc2c1OCO2
",4.79272,0.446168518266,2.687991395910089
"Cc1ccc(C)c(Nc2nc(NCCCO)nc3c2cnn3C)c1
",2.51804,0.602500416158,2.3910450211845884
"NC(=O)C1(NC(=O)c2ccc(F)c(Br)c2)CCCC1
",2.1161,0.894972143542,2.312950422814458
"CSCC(=O)NNC(=O)CC(C)(C)c1ccccc1
",1.8647,0.814742529346,2.2566871092049907
"Cc1cc(F)c([C@@H](C)[NH+](CCC(=O)[O-])C(C)(C)C)cc1F
",1.15762,0.8976939658859999,4.605308947479907
"CCc1ncc(CN2CC[NH+](CC3(c4ccccc4)CC3)CC2)cn1
",1.4713,0.875223755898,3.4890168842272224
"CCCc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c2c(C)c(C)sc2n1
",4.53146,0.608403793142,2.2757290866244144
"CC[C@@H]([NH3+])[C@H](c1sccc1C)N(C)C1CCC(C)(C)CC1
",4.01872,0.8435449571060001,4.130550782837533
"C=C(Br)CN(C)CC1CC[NH2+]CC1
",0.8002,0.792437102026,4.540516673085749
"CS[C@H]1CCC[C@H]1NC(=O)N1CCN([C@@H]2CCC[NH+](C)C2)CC1
",0.2748,0.79275836833,4.7314506880684615
"C[C@@H](c1ccc(Br)cc1)[NH+](C)CC1CC[NH2+]CC1
",0.9982,0.8392426975030001,5.211319968725928
"N#CCCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl
",1.95158,0.764928165061,2.6734607384390863
"Cc1ccc(S(=O)(=O)Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)nc1
",2.92712,0.5031626287,2.51338442298983
"COc1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccncc1)CO2
",4.6016,0.44060434679,2.4700054787503265
"O=C([O-])c1cc(Br)ccc1N1CC2(CCCCC2)C1
",2.5831,0.8380703632100001,3.2245435964467783
"CNC(=O)c1ccc(/C=C/C(=O)N(C(C)C)C2CCC2)cc1
",2.8489,0.8439605739480001,2.2504456648790647
"COC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1
",3.1299,0.425435850984,2.7962507688159217
"Cc1c(CCC(=O)N2CCC(C(=O)[O-])CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
",2.64752,0.580579081628,2.9937531202488525
"C=C(C)C[C@H](c1ccccc1)N(C(C)=O)c1ccco1
",4.34,0.7247897197669999,3.0852677674096967
"C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1
",2.67342,0.514653732364,2.3063761642671707
"CN(/[NH+]=C(\N)c1cnccn1)C(=[NH2+])c1ncccn1
",-3.8948,0.291273618611,4.019436123011697
"Cc1cc(NCCNC(=O)Nc2nccs2)n2ncnc2n1
",1.1228200000000002,0.6161869340470001,2.6427659052636803
"CCCNC(=O)[C@H]1CCCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)C1
",2.5283,0.824827126853,2.796244093532973
"CC[C@](C)([NH3+])C(=O)NCc1ccc(F)cc1
",0.8525,0.79624988325,3.0596755176451502
"COCCN(C)C(=O)[C@H]1CCCN(C(=O)[C@H](C)c2cccs2)C1
",2.195,0.801218321676,3.186748289124135
"S=C1NN[C@@H](Cc2ccc(Cl)cc2)N1c1cccc2nonc12
",2.6441,0.704776372555,3.4551142560631116
"CS[C@H]1CC[C@@H](NC(=O)c2ccccc2SCc2cc(C)no2)C1
",4.2892199999999985,0.745141577341,3.3088093907924945
"CN(Cc1nc2c(s1)CCCC2)C(=O)CN1CCCCCC1=O
",2.3829,0.849247411913,2.532353758987819
"CCOc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cccs2)cc1
",1.6673,0.7261941497069999,3.8696700977394007
"C=CC[NH2+]CC(=O)N1CCOC[C@@H]1C(=O)[O-]
",-3.2869,0.4055032065300001,4.772707839973983
"O=C(Cc1cccc(F)c1F)Nc1ccccc1C(=O)N1CCOCC1
",2.6184,0.909148234482,2.000603917738088
"C[NH2+][C@H]1COc2cc(OCc3ccc(O)cc3)ccc21
",1.5979,0.8964077556100001,3.3266660811649085
"Cc1ccc(OCCN(C)C(=O)Cn2cnc3c(C)cccc3c2=O)cc1
",2.55074,0.672099671017,2.1320530873440937
"COc1ccc2c(c1)[C@@H](NC[C@H](O)c1ccccc1Cl)CCCO2
",3.8855,0.8332586592199999,2.9060247754078787
"O=C(c1ccc(Br)cc1)N(CC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1
",3.2741,0.5981936035509999,3.325373356628476
"Cc1c(C(=O)COc2ccccc2Cl)c([O-])n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N
",2.7941,0.5259125287950001,2.8037955885497823
"CCC1CCC(O)([C@@H]2CCO[C@@]3(CCOC3)C2)CC1
",2.9034,0.829686348179,4.37160745804173
"COc1cccc(N2C[C@H](C(=O)NCC#CCOc3ccc(F)cc3F)CC2=O)c1
",2.5249,0.736952707775,2.8969693208521203
"COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)[O-])c1
",1.85292,0.5401478096360001,2.54436926968344
"COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)c(Cl)cc3OC)c2=O)c1
",3.89072,0.402696975031,2.4022738859452843
"O=C(N/N=C/c1cccc2ccccc12)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1
",4.1055,0.4759623301,2.619683265154672
"O=S(=O)(NCc1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2
",5.1307,0.526035979075,3.266508306979577
"COc1ccc([C@H](CNc2cc(C)[nH+]c3ccccc23)[NH+](C)C)cc1OC
",2.27722,0.6748964222339999,4.188549073243212
"CSc1ccc(C[NH+](C)CC(=O)N[C@@](C)(C#N)C(C)C)cc1
",1.47768,0.755672064791,4.169336619914633
"CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1c(C)nc2sccn12
",4.8757199999999985,0.462379722773,3.2723914272649783
"CC1(C)[C@@H](C(=O)[O-])[C@H]1C(=O)Nc1ccc(C(F)(F)F)nc1
",1.061,0.917002197504,3.5684064766174366
"O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1Cl
",4.4219,0.744201758971,1.9208219025300477
"O=C(c1ncccc1OCC(F)(F)F)N1CCC2(C1)OCCO2
",1.6117,0.848930340468,3.282970891230472
"O=C(NC[C@H](O)c1ccsc1)Nc1ccc(Cl)c(F)c1
",3.3957,0.7937144046369999,2.635079855321784
"O=C1CC[C@@H](n2nnc3ccccc32)C1
",1.7254,0.710903681996,2.8496617141987985
"CC(=O)NCCNc1nc(N(C)C)cc(C)[nH+]1
",-0.18188,0.720662087163,3.674051197225172
"CC1(C)CC[NH+]1Cc1ccc(OC(F)F)c(F)c1
",1.9943,0.87835604485,4.079340788904996
"Cc1ccc(NC(=O)C(=O)N[C@H]2CC=CCC2)cc1OC(F)F
",2.75982,0.6572686976950001,2.909964959277808
"CC[C@@H](NC(=O)[C@@H]1CN(CC)CCO1)c1cc(F)ccc1F
",2.2528,0.908615994183,3.1096965446800606
"COc1ccc([C@H](C)N[C@@H](C)C#N)c(OC)c1
",2.26648,0.8504896986,3.0046160783420284
"COC(=O)N1CCC([NH2+][C@@H](C)c2ccc(F)cc2Cl)CC1
",2.3343,0.931434933825,3.6518538531552416
"COCCn1cc(NC(=O)NNC(=O)CC2CCCCC2)cn1
",1.6526,0.69926550251,2.3799034093374694
"CC(C)[NH2+]C[C@@H](O)CN(C)C[C@@H]1CCC[NH+]1C
",-2.072,0.512264997289,5.986505165150845
"CC[C@@]1(C2=CCCCC2)C(=O)NC(=O)N(CC(C)C)C1=O
",2.6176,0.637608950827,3.3467904160478854
"CN(Cc1cc(N)cc[nH+]1)CC1CCOCC1
",0.9413,0.8587164628749999,3.6658791407102584
"CCCCC[C@@H]1C[C@H](CC(=O)[O-])C(=O)O1
",0.6384,0.48813961064,3.777128777308814
"COC(=O)[C@H](NC(=O)CSc1ccccc1F)C(C)C
",2.2316,0.647936520509,2.4128957893877185
"Cn1cc(/C=C/C(=O)c2cccc(Br)c2)c(-c2ccncc2)n1
",4.1407,0.494031712373,2.333275437309497
"CC(C)N(C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1)C1CCC1
",3.1401,0.8463381642479999,2.8279225568841184
"COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc(OC)c1OC
",5.18104,0.360248734969,2.835834133162555
"CC[C@H](C[NH3+])[C@@H](O)[C@@H]1CCC[C@H](C)C1
",1.4417,0.715788043258,4.494055652424601
"CC(C)COC[C@@H](O)CNC1=NS(=O)(=O)c2ccccc21
",0.7586,0.8230037742849999,3.0117700335265942
"COC(=O)[C@@H]1C[C@@H](C(=O)[O-])[C@@H](c2cccc(F)c2F)[NH+]1C
",-1.168,0.752722724908,4.916016373688635
"CCC[NH2+][C@@H](Cc1ccc(C)cc1)[C@@H](C)OC
",1.91442,0.7733271572750001,3.9423572225816934
"COc1ccc(-c2nn(-c3ccccc3C)cc2C[NH+](C)Cc2cn(C)nc2C)cc1F
",3.25224,0.477998094249,3.6368278902383713
"CCOc1cccc2cc([C@@H](C)NC(=O)/C(C#N)=C\c3ccco3)oc12
",4.2088800000000015,0.510207083512,3.018822373272833
"O=C(CCl)Nc1nnc(C(F)(F)F)s1
",1.7342,0.813871686715,2.5418019994135523
"Cc1occc1C(=O)Nc1ccccc1N1CCCC1
",3.44052,0.90941500685,1.9048226919431617
"CCOC(=O)c1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)c(C#N)c1C
",2.9582,0.665943672168,2.9955991462867377
"CC[NH+]1CCC(CN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)CC1
",-0.4771,0.7940759292149999,4.580980742351702
"Cc1ccc(C)c([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)c1
",3.54874,0.855285286912,2.8615435431938927
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1c(C)nn(CC(C)C)c1C
",2.93654,0.617278986699,3.1418517684796186
"COC1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
",2.76982,0.874053807862,2.153445928124478
"O=C(Cc1ccc(-n2cnnn2)cc1)NCCc1cccc([N+](=O)[O-])c1
",1.4719,0.513402616434,2.1658547202328915
"COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@@H](c4cccnc4)[C@H]32)c1
",4.8174,0.403867338191,3.71840122027572
"CC(=O)NCCNC(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C
",2.0266,0.6942362687379999,3.02362727628533
"CNC(=O)c1ccc(C[S@@](=O)[C@H](C)C(=O)NCc2ccc(F)cc2)cc1
",2.1389,0.780247985777,2.90774545753704
"COc1cc(/C=C/C(=O)N(C)c2cccc(C)c2)cc(OC)c1
",3.68842,0.768867403832,2.1497284748969108
"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(C(C)C)[nH]n1
",2.2732,0.87941099263,2.9417358749093765
"CCCc1nc(C(=O)N[C@H]2CC[C@H](C)[C@H](C)C2)n[nH]1
",2.3117,0.8776542309919999,3.5943140113429153
"Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
",2.85974,0.458030125562,3.084398169955377
"COCCCOc1ccccc1NC(=O)N1CCN2C(=O)NC[C@@H]2C1
",1.3432,0.76862533277,2.8286216147883088
"COc1cccc([S@](=O)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1
",3.4499,0.814203897182,3.2135342615738867
"CC[C@H](C)NC(=O)[C@@H](C)Sc1ccc(N)cc1
",2.6641,0.623104263983,2.7099247739942016
"O=C(c1cncc(Br)c1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1
",3.0713,0.740602725135,2.9373469998414703
"O=C(c1ccc(-n2ccnn2)cc1)N1CC[C@@H](c2ccccc2)C1
",2.897,0.739826263647,2.5547085726341887
"CCc1cccc(C)c1NC(=O)C[NH+]1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1
",3.48812,0.588089950947,3.3486734479345714
"CC[C@H]([NH3+])[C@@H](c1ccc(Cl)s1)N1CCO[C@H](C#N)C1
",1.68748,0.927511645949,4.6317540693980686
"Cc1cc(-n2c(C)cn(CN3CCC(O)(C(F)(F)F)CC3)c2=O)no1
",1.59054,0.907655697275,3.2161525936427062
"CC[C@](C)(O)C[NH2+]CC(C)(C)C(=O)[O-]
",-1.5131,0.583226349736,4.971008271996112
"O=C(NC[C@H](O)Cc1ccccc1)C(=O)Nc1cccnc1
",0.7399,0.72224366462,2.401789065468753
"O=S(=O)([N-]c1nn(-c2ncccn2)cc1Br)c1ccc(Cl)cc1F
",3.6114,0.613069388618,3.424309267824692
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1Cl
",3.5083,0.829198576481,2.6732298970841075
"COc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc(CC#N)cc1
",3.23978,0.816373106967,2.16283427846834
"O=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.568,0.6003378322240001,3.30917874271156
"COC(=O)c1ccccc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
",2.4321,0.729884939649,2.2912926903938544
"CCCOC(=O)c1cnc2sccn2c1=O
",1.3228,0.765036721282,2.4103607830406397
"CCC(CC)N(C)C(=O)Nc1cccc(C(=O)NC2CC2)c1
",3.2311,0.8339901465549999,2.1014725879559872
"COC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1
",3.3329,0.2853903758,2.147625226372144
"CCCNC(=O)O[C@@H]1CCC[C@@H]([NH3+])C1
",0.6757,0.717232794013,3.8631810212211386
"O=C1CN(CCc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
",2.536,0.7580892474690001,3.2296959810904724
"O=C(CCN1C(=O)CSc2ccccc21)NCc1cc(Cl)c2c(c1)OCCCO2
",3.6465,0.7601231127060001,2.502547339103643
"COc1cccc(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2F)c1
",3.3425,0.864515141706,2.3014624483359505
"C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nnc(-c2ccccc2)s1
",4.2645,0.708623080129,2.3942348715648962
"C[C@@H]1CCN(C(=O)c2c[nH]c(=O)cc2[O-])C[C@@H]1O
",-0.7086,0.719276218118,3.80765301886906
"C[C@H]1CCCC[C@H]1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O
",1.3277,0.8425582893670001,2.974158602953267
"Cc1ccc(CNc2oc(COc3cccc(Cl)c3)nc2C#N)cc1
",4.6992,0.6642885619860001,2.2943358515612595
"C[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
",3.4760000000000004,0.7016979946899999,2.9490839148387185
"Cc1ccc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])cc1
",3.01244,0.6868436312010001,1.8568031346022116
"COc1cccc(N2C(=O)c3cccnc3N[C@H]2SCC(=O)N[C@@H]2C=C(C)N=N2)c1
",2.9912,0.7305404905189999,4.0745832476809785
"Cc1cccc(NC(=O)CSc2nnc(N/N=C/c3c[nH]c4ccccc34)n2N)c1
",2.9584200000000003,0.156103275914,2.543871910722276
"Cc1cc(N2CCC[C@@H]2C(C)C)c([C@@H](C)[NH3+])cc1F
",3.06182,0.883900815194,3.8318304093354527
"C[NH2+][C@@H](Cc1cccc(O)c1)Cc1ccccc1C
",2.04762,0.8476813255600001,3.249077655469517
"C[C@H]1CN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)C(C)(C)CO1
",2.8525,0.788049993579,3.1530510103927036
"Cc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1
",1.67642,0.840727516956,3.808571326414394
"COCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
",3.4429,0.901085727254,2.0297683106072992
"CON(C)C(=O)[C@H](CCSC)[NH2+][C@@H]1CCc2ccccc2C1
",1.2488,0.777410197553,4.166792985309763
"CC(C)OC[C@@H](O)CI
",1.2073,0.601755417303,3.3526280681114704
"Cc1cccc(C)c1OCCNC(=O)c1cc(Cl)ccc1-n1cnnn1
",2.74134,0.6700856904110001,2.2615702379044085
"CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cl)cc3)n2)cc1
",3.6011,0.68766525733,1.8880776101896688
"CS[C@H](C)C(=O)NNc1cc(C#N)cc(Cl)n1
",1.80128,0.6488867729209999,3.314884368478978
"CCCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)Nc2ncnc3c2cnn3C)c1C
",2.55952,0.467872905176,3.0477052168989616
"COc1ccc(-[n+]2noc([O-])c2S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1
",3.11462,0.480966131168,3.340345526824625
"C[C@@H]1[NH2+][C@H](C)CC[C@H]1NC(=O)CCCc1ccccc1
",1.6283,0.8499337901170001,3.7830741639508014
"CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)c1ccc(C#N)cn1
",3.355,0.834869859859,2.7563007765855008
"C[C@](O)(CNC(=O)c1c(F)cccc1F)c1cccs1
",2.6638,0.907798136275,2.874777187989117
"O=C(NCCn1cccc1)N1CCN(c2cc[nH+]cc2)CC1
",0.8340000000000001,0.923749481507,3.2579534163583537
"Cc1cc(N2CC[NH+]([C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)CC2)nc(C(C)C)[nH+]1
",1.39872,0.8393235706319999,4.855629835976405
"CC[C@H](NC(=O)[C@H]1CC=CCC1)c1ccc(C)cc1
",3.91862,0.786682722258,2.82951683467482
"CSCCCNC(=S)N1CCCCC1
",2.0999,0.591774690063,2.2321975087690618
"COCCCN(C)C(=O)C(=O)Nc1ccc2[nH]ncc2c1
",0.9963,0.6439176587100001,2.4148590050475534
"CNC(=O)c1ccc(CN(C)C(=O)c2cc(C#N)cn2C)cc1
",1.5285799999999998,0.938668862314,2.339838674072734
"O=C(COc1ccc(I)cc1)N[C@H]1CCS(=O)(=O)C1
",0.9733,0.783054863302,2.610983944777692
"CC[C@H]1CCC[NH+]1CC[C@H](N)c1ccc(C)c(F)c1
",1.98132,0.842151826032,4.655336943128113
"C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1
",2.479,0.780620358037,2.899062765229345
"CSc1ccc(C(=O)[C@H]2CCCN(C(=O)c3csc4nc(C)cn34)C2)cc1
",4.16122,0.469308002563,3.016330731059078
"C[C@@H](Sc1nnc(-c2ccco2)n1N)C(=O)N1CCc2ccccc21
",2.3218,0.571285004472,2.8631293070960013
"CCC[NH2+][C@@H](C1C[C@@H](C)C[C@H](C)C1)C1([NH+](C)C)CCCC1
",1.858,0.751371589076,5.409977348477783
"OC[C@H]1CCCCC[C@H]1[NH2+][C@@H]1CCN(C2CC2)C1
",0.7277,0.737597921548,4.4557878400199815
"COc1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1
",3.7382,0.7728722789910001,1.7400031648790666
"CC1(C)CCC[C@H]1Nc1ccc(C#N)cc1Cl
",4.20228,0.817750088267,2.987037737866297
"COc1cccc(OC[C@@H]2CCCN(C(=O)c3ccnc(OC)c3)C2)c1
",3.03,0.7873704341429999,2.5593504065368653
"CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)ccc2Cl)cc1
",3.7285,0.719127114941,2.11321961866461
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1
",1.483,0.615415980837,3.3158012879642116
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccs2)cc1
",2.61612,0.743419928448,3.4886720747665447
"CCc1oc2ccccc2c1/C=C/C(=O)N1CCNC(=O)[C@@H]1CC
",2.7454,0.874256682727,3.1001277301129964
"COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)nc1
",0.7733,0.861557947278,3.143687189736177
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCC1(C)CCCC1
",3.86864,0.840035029424,2.373891972904703
"C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCC)c(OCC)c2)C1=O
",3.26228,0.413420574839,2.5084400990521587
"O=C(c1cnc(-c2ccccn2)nc1)N1CCCC[C@H]1CCc1ccc(O)cc1
",3.8717,0.6945823193170001,2.7802016575989548
"CCC[NH2+]Cc1cnn([C@H]2CCOC3(CCCCC3)C2)c1
",2.4109,0.8471626907350001,4.695526437208853
"CCCc1cc(NC(=O)[C@@H](CC)Sc2ccccc2)n(C)n1
",3.882,0.7627341364169999,2.772220472771128
"COc1ccc(-c2noc(CCC(=O)N(C)[C@H](C)c3ccccc3F)n2)cc1
",4.0365,0.593725905894,2.6182023390484286
"CO[C@H]1CCCC[C@H]1NC(=O)NC[C@](C)(O)c1ccco1
",1.7439,0.778452946134,3.6815835301978743
"O=[N+]([O-])c1ccc(N2COc3ccc4ccccc4c3C2)cc1
",4.1045,0.508166896079,2.1880421839956465
"O[C@H]1CCCc2cc(O[C@@H]3CCOC4(CCC4)C3)ccc21
",3.5368,0.883183971264,3.8685128170541634
"CC[C@@](C)([C@H]([NH3+])c1ccc(F)c(C)c1)N1CCOCC1
",1.91802,0.921128770981,3.841682287940341
"O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cccnc1Cl
",4.7686,0.730236670545,2.087259005047553
"Cc1ccc(C[S@@](=O)[C@@H](C)C(=O)N(Cc2ccccc2)C(C)C)cc1
",4.06942,0.721359637951,3.002758257761726
"CCOC(=O)CCC(=O)N1CCC[C@H](COC)C1
",1.2147,0.679349206062,2.4947898815266587
"COC(=O)[C@H](c1cccc(C#N)c1)N1CCC(CC[NH+](C)C)CC1
",1.01898,0.802432663338,3.624921638399618
"Cc1c[nH]c(C[NH+](C)[C@@H](C(=O)[O-])c2ccc(NC(=O)N3CCCC3)cc2)n1
",-0.14828,0.67755816763,4.33686753719885
"Cn1c(CN2CCNC[C@@H]2C#N)cc(=O)n(C)c1=O
",-1.6186200000000002,0.7351742916480001,3.4189242037929883
"CC(=O)c1csc(NC(=O)c2ccccc2-c2cncnc2)n1
",3.055,0.73695065767,2.2391027100367715
"CCc1ccc(O)c(C(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)c1
",3.1103,0.888738216833,3.066119498443664
"CC(C)(C)C[NH+](CCC#N)Cc1nc(-c2cccc(Br)c2)no1
",2.84378,0.833601999243,3.9977642381239615
"CC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)n1C)C(N)=O
",1.9617,0.876933495536,3.1612089853812564
"O=C1c2ccccc2C(=O)N1Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
",4.1992,0.277763329793,2.166920902147851
"O=C(CSc1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1)Nc1cccc(Cl)c1Cl
",4.9799,0.370820527661,2.3408293009243644
"CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@@]21CO1
",-1.2961,0.435979832642,6.240904134393062
"Clc1ccc(SCCn2cccn2)cc1
",3.3288,0.74708768229,2.0768411607619583
"COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)c1
",3.5679,0.631203039061,2.3029817268401462
"CCc1noc(CC)c1CNC(=O)N1CCC[C@H]2CCC[C@H]21
",3.2735,0.912946094754,3.445904435150246
"CCOc1ccc(NC(=O)CN2CCN(CC)C(=O)C2=O)cc1
",0.7145,0.797091072577,2.031268138358449
"CC(C)C[NH+]1CCN([C@H](C)[C@@H](C)C(=O)[O-])CC1
",-1.3826,0.6832793321799999,5.429006780683165
"CC(C)CN(CC[NH+](C)C)C(=O)[C@@H]1CCO[C@@H]1C
",0.0405,0.7493006569399999,4.589677547911449
"CC[C@@](C)([NH2+]CCC(=O)NC(C)C)C(=O)[O-]
",-1.6169,0.584437383246,4.404835411183263
"CC(C)(C)[NH2+]CC(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1
",-1.2268,0.696674598548,4.466132355603755
"CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)COC)C2=O
",3.1322,0.786559840663,2.574926878911226
"Cc1nc(CN2CCN(C(=O)NCCCC3CCCC3)CC2)cs1
",3.24912,0.7884412661920001,2.258107749044964
"N#Cc1cccc(NNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)c1
",1.79888,0.7303522328859999,3.2272316365981397
"CC(=O)[C@H](C)n1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
",4.3602,0.6458662372789999,3.0696438529883228
"CC(C)=CC(=O)Nc1ccc(S(C)(=O)=O)cc1
",1.9948,0.842207586654,1.9314081203020947
"CN(Cc1ccc(C(N)=O)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
",1.9659,0.675913491074,1.8182914213254813
"O=C1CN(c2cc3c(cc2Cl)[C@H](O)C(=O)N3)CCCN1
",0.6518,0.723345242797,3.2756968882888176
"C[C@@H]1CN(C(=O)N[C@@H]2CCC[NH+](C)C2)CC[C@@H]1c1ccccc1
",1.4987,0.860535307336,4.311983555201328
"CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2cccc(C[NH+](C)C)c2)CC1
",0.3953,0.659126418423,3.2401145712189194
"N#CCSCCCSc1nnc([C@H]2CCCCO2)n1N
",1.97248,0.469880914986,3.49483478143016
"O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)N1CCN(c2ccccc2)CC1
",2.5074,0.684070629354,2.9357006206756022
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C2(c3ccc(Br)cc3)CCOCC2)C1
",1.6791,0.82021283484,4.050487120479687
"O=C(Nc1ccc(Cl)nn1)[C@H]1SCCc2sccc21
",3.1606,0.912392434468,3.432473972485834
"C[NH+](CC(=O)Nc1cc(-c2ccco2)ccc1F)[C@@H]1CCS(=O)(=O)C1
",0.726,0.830347257465,4.047221544909362
"COCCc1cc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@H]2C)n(C)n1
",-0.1077,0.838292696383,4.863416684043321
"CSc1nn(C)cc1C(=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1
",1.3008,0.7466196866760001,3.0075835614367605
"CCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(C)c(F)c3)[C@@H]4C2=O)CC1
",2.47552,0.701669678662,4.892146405531053
"Cc1cccc(C)c1OCC(=O)N(C)Cc1nnc2ccccn12
",2.38354,0.723256841699,2.300466740641601
"CC[C@H](O)CN1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1
",2.4057,0.8117323207160001,2.5999543070960005
"Cc1cc(OC(F)F)c([C@H]2NC(=O)[C@H]3CCCCN23)cc1C
",2.88774,0.925707687338,3.410192131060892
"COc1ccc(Nc2cc(Nc3cc(C)ccc3OC)ncn2)cc1
",4.28942,0.671028580613,2.0337089284843355
"CCN1/C(=N/Cc2ccncc2)SC[C@]1(O)c1ccc(C)cc1
",3.1600200000000003,0.923883910332,3.215291794942143
"O[C@@H]1c2ccccc2C[C@@H]1Cc1nccs1
",2.5915,0.859204561772,3.222840098086196
"COc1cccc(Cl)c1C[NH2+][C@H](C)c1ccc(C)c([N+](=O)[O-])c1
",3.38982,0.636754812916,3.4278340526844007
"C#CCN(C(=O)NC1CC1)[C@@H]1CCS(=O)(=O)C1
",-0.0193,0.742744930059,3.2504335323585765
"Cc1cccc(NC(=O)CCNc2c(O)c(=O)c2=[N+]2CCCC2)c1C
",1.25154,0.722986616479,2.806305741671148
"O=C(Cc1ccc(F)c(F)c1)N1CCCC[C@H]1CCCl
",3.5173,0.761446986544,2.6271405696075
"CCOCCN(C)C(=O)c1ccn(-c2cc(C)ccc2OC)n1
",2.29782,0.736598886084,2.2973739075892183
"COc1ccc(OC)c(C[NH+]2CCN(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)c1
",1.3821,0.7901508498350001,3.638008409560948
"O=C(Cn1cc(Cl)ccc1=O)c1c([O-])oc2cccc[n+]12
",0.7899,0.5378271846980001,3.4062483140436437
"CC(=O)c1ccc(OC[C@H](O)Cn2cnc3cc(F)c(F)cc32)cc1
",2.957,0.690610988881,2.6822877136894068
"CCOC(=O)C[NH+](C)Cc1ccsc1
",0.3259,0.73229223217,4.178707916966527
"CCCCCCNC(=O)CN1C(=O)C[C@@H](C)C1=O
",1.0779,0.553107550771,2.5659222645721838
"Cc1ccc(C(=O)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
",2.38382,0.6330399021399999,2.5815693496806773
"Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1
",3.99404,0.732890551322,2.040317871863321
"O=C([O-])CC1(NC(=O)c2cc(Cl)ccc2Cl)CCC1
",1.7859,0.928044396578,2.6852064095878667
"CC(C)[C@@H](NC(=O)c1ccc([O-])nn1)c1nc2ccccc2[nH]1
",1.5536,0.767108959447,3.2617777551357965
"COC[C@H](NC(=O)N1CCC([C@@H](C)O)CC1)c1ccc(F)c(F)c1
",2.4547,0.8636171679569999,3.1372734224130467
"CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1
",0.3154,0.6632231199409999,3.9626398631128965
"Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F
",2.52812,0.854799536229,1.8817402550429967
"COc1cccc(C(N)=O)c1OCc1ccc(F)cc1F
",2.6513,0.918207072879,1.9270972013340264
"O=C(NCc1ccc2c(c1)OCCO2)N[C@H]1CCC[C@@H]1CO
",1.418,0.793895884367,2.964506392567829
"CSC[C@H](C)N(C)C(=O)/C=C(/C)c1ccccc1OC(F)F
",3.9012,0.6872493537119999,3.2317223863851265
"O=C(c1ccsc1)N1CCN(Cc2nc3ccccc3s2)CC1
",3.3158,0.718924233513,2.162429139489671
"Nc1c2sc3nc4ccccc4n3c2nc[n+]1N
",0.6807,0.364465276213,3.2678139467019736
"COc1cccc(/C=C/C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1
",0.8902,0.802799628221,3.8293293733816895
"CCN(C[C@H](C)C#N)C(=O)Nc1ccc(C)c(OC(F)F)c1
",3.6099,0.850330114668,2.868662151704552
"O=C([O-])[C@H]1CS[C@@H](c2cc(F)ccc2Br)N1
",1.0417,0.899128811019,3.887007625239893
"CC(C)[C@@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)c1cccs1
",2.9157,0.725709610255,3.0556154232899244
"COc1cc2[nH]c(=S)n(/N=C/c3cccc([N+](=O)[O-])c3)c(=O)c2cc1OC
",2.86669,0.309922071463,2.5197831926072527
"CN(C)c1nc(N2CCC[C@@H](Cn3cc(CCO)nn3)C2)ncc1F
",0.7246,0.8368997852269999,3.2751699083961103
"COc1ccc(O[C@H](C)CNC(=O)N(C)Cc2ccccc2O)cc1
",3.0097,0.801345019437,2.528071230172923
"CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nccs3)CC2)c1
",1.8566,0.7916201774250001,2.1206299504886275
"O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1
",4.5356,0.45891615587,2.196888765451085
"CC(C)(C)CCC(=O)N[C@]1(C)CCS(=O)(=O)C1
",1.5061,0.8452725646610001,3.2047804919207543
"CC(C)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",2.8094,0.873966001052,1.779138481986056
"Cc1cccc(COc2ccc(Br)cc2)n1
",3.73152,0.8286230820530001,1.7177364352145528
"O=C(c1cnn2ccccc12)N1CCN(S(=O)(=O)C2CC2)CC1
",0.5843,0.838633863272,2.455523678299277
"CCC(=O)Nc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)OC)c1
",2.4967,0.810572788195,2.723287262304499
"[NH3+]CC1([C@H](O)C2CCCCCC2)Cc2ccccc2C1
",2.3448,0.81756772996,3.5575125002630505
"CC[NH2+]CC[C@@H](C)N1CC[NH+]2CCC[C@@H]2C1
",-1.2888,0.5928417720920001,6.234859299461298
"O=C(NC1CCCC1)c1cccc(NC(=O)c2ccc(Br)o2)c1
",3.9668,0.817998973544,1.9475488638829253
"C[C@H](NC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(C)C2=O)C12CC3CC(CC(C3)C1)C2
",3.511,0.638516173035,4.811172155938589
"O=C(NCCCn1ccnc1)c1sc2cc(F)ccc2c1Cl
",3.7104,0.701133036969,2.3143299505933523
"Cc1ccc(C)c(NC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(C)C)c1
",3.08974,0.897368202624,3.055339716710677
"CCn1ccnc1S[C@@H](C)C(=O)Nc1ccccc1N1CCCC1=O
",3.1491,0.794669824336,2.74384618141886
"COc1cc(/C=N/NC(=O)c2ccc(C)nc2)ccc1O
",1.86812,0.6674597172119999,2.0582994222574627
"CCC1(CC)NC(=O)N(CCCOc2ccc(C#N)cc2)C1=O
",2.43778,0.6184883594,2.3652330422046024
"COc1ccc(C(=O)N[C@H]2CCc3cc(F)ccc32)c(OC)c1OC
",3.2688,0.888603022905,2.5673962851179795
"Cc1ccc(C)c(OCCSCc2cc(=O)n3ccccc3n2)c1
",3.62354,0.626371013168,2.307536482919783
"COC(=O)COc1c(C)cc(/C=C/C(=O)c2cnn(C)c2)cc1C
",2.48484,0.4623234091920001,2.458425810983025
"COc1ccc(NC(=O)N[C@@H]2CC=CCC2)cc1N1CCCCC1=O
",3.4423,0.805558246027,2.812556230172925
"O=C(c1scc(Br)c1Br)[C@@H]1CCCO1
",3.6348,0.748837480565,3.4232191595700767
"CNC(=O)[C@H](C)CN(C)C(=O)CSc1ccc(C)cc1
",1.92762,0.820425184263,2.65895219964413
"C[C@@H](NC(=O)CN1CCCS1(=O)=O)c1ccc(F)cc1
",1.0384,0.915626188355,2.7533866984786286
"CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)cc1OC
",3.2265200000000003,0.864396407852,2.47063140538862
"Cc1nc2ccccc2c(=O)n1CCC(=O)N[C@H](C)[C@@H]1CCCO1
",1.77872,0.91391751692,2.9578260345068355
"Cc1ccc(SC2=C([N+](=O)[O-])N=C(C(C)C)[C@H]2CC(C)C)cc1
",5.30582,0.505857809834,3.5828140597740847
"COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)c(OC)cc1Cl
",5.4663,0.49141188251,3.6010204750099604
"CC(C)Oc1cccc([C@H](C)NC(=O)C(=O)Nc2nnc(C(C)C)s2)c1
",3.2646,0.742489563673,2.805312625388437
"CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1
",-0.6067,0.7811320222879999,4.746211878127629
"CCc1ncc2c(n1)CN(c1ccnc(-c3ccccc3)n1)CC2
",3.0587,0.7342673641940001,2.4541264117906696
"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NC1CCN(C(=O)c2ccoc2)CC1
",2.7332,0.7292569410619999,2.8476416582426864
"COc1cccc(Nc2nc(-c3ccc(OC)c(OC)c3)c(C)s2)c1
",4.8879199999999985,0.652065886323,1.991353944735689
"CCN(CC)C(=O)CN(C)c1cccc(C(=O)OC)n1
",1.1728,0.7406586015629999,2.324587590263232
"CCC(CC)[C@@H](O)CNc1ccc(-n2ccc(C)n2)nn1
",2.17972,0.8193528740899999,3.2351678126031587
"Cc1nn(-c2ccccc2)c2c1[C@H](NC(=O)c1ccccc1F)CC(C)(C)C2
",4.7633199999999984,0.6835204697399999,2.831639924248037
"O=C([O-])c1nnn(-c2cccc(OC(F)(F)F)c2)c1-c1ccncc1
",1.5914,0.716450970881,2.7520347526601583
"COCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
",2.2404,0.393744796416,1.918521797155968
"CC[NH+](CC)Cc1ccc(CNC(=O)N2CCOC[C@H]2C2CC2)cc1
",1.4317,0.792630743302,3.7449621077460553
"CCN(CC)C(=O)[C@@H]1CCC[NH+](C2CCN(CCc3ccccc3)CC2)C1
",1.8568,0.7963995400239999,3.929998586716134
"O=C1CCCN1CC/C([O-])=N/S(=O)(=O)Cc1ccccc1Cl
",0.9411,0.575937897912,3.0075937228866305
"Cc1cnc([C@H](NC(=O)c2cnc(Oc3ccccc3)cn2)C2CC2)s1
",3.91492,0.691699971414,3.0612882526907117
"CO[C@@H]1OC(=O)c2cccc3cccc1c23
",2.6552,0.681909067018,2.832646195097121
"Cc1cc(OCC(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)ccc1Cl
",2.3517200000000003,0.640524365274,2.4116901962465
"Cc1cccn2c(=O)cc(CSc3nncc4ccccc34)nc12
",3.23842,0.529829526939,2.50210071607793
"CCc1ccsc1C[NH2+]C[C@@H](O)CC
",1.1448,0.7413171381720001,4.367835727617414
"Cc1nnc(CCC[NH+](C)C[C@H](C)O)o1
",-0.79388,0.680974615115,4.718079621586488
"CC[C@H](NC(=O)c1cnn(C)c1C)c1ccccc1OCC(=O)NC
",1.73442,0.807142169499,2.7031415980658995
"O=C(NNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2)c1cccc(Cl)c1
",0.5132,0.802070477041,4.347981516281702
"CC(C)C1N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C
",0.6705,0.571430298553,4.8272756544079165
"O=C([O-])c1cc(-c2ccoc2)nc2c(F)cccc12
",1.9974,0.706534436224,2.797138687114261
"COC(=O)c1sc(NC(=O)[C@H]2CSc3ccccc32)nc1C1CC1
",3.6351,0.821391409506,3.1718813500224985
"OC[C@@H]1CCCN(c2[nH+]c3ccccc3n2Cc2cc(Cl)ccc2Cl)C1
",4.0192,0.704093229746,3.5949854834599426
"CCc1nc([C@@]2([NH3+])CCCc3ccc(OC)cc32)no1
",1.4624,0.928235469893,3.579625344043589
"CC(=O)N(C)C1CCN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1
",1.3824,0.8280971331389999,3.369421865933925
"Cn1ccc2ccc(NC(=O)CC3CN(C(=O)OC(C)(C)C)C3)cc21
",3.3738,0.911300114573,2.341672276900624
"Cc1ccc(O)c(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c1
",1.68502,0.882652527366,2.503386301162786
"COc1cccc(S(=O)(=O)NCC2CCN(C(=O)c3snnc3C)CC2)c1
",1.68582,0.7838361258390001,2.3831877027287085
"COc1ccc([C@@](C)(O)[C@@H]2CCCN2C(=O)Nc2cccnc2Cl)cc1
",3.6476,0.778654501451,3.1484911635433632
"CC[C@@H](CCO)NC(=O)NCCc1ccc(C)cc1C
",2.30614,0.717615459696,2.585531034142964
"CN1C(=O)/C(=C\c2ccc(C(=O)c3ccccn3)cc2)SC1=S
",3.1436,0.481372429497,2.2525774061099284
"C[C@@H](C(=O)OCC(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O
",1.2268,0.613047568947,2.4992039774256725
"O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1
",4.6873,0.651039727915,2.657585803662391
"CNC(=O)c1cc(NC(=O)[C@H](C)[NH+]2CCCCCC2)ccc1Cl
",1.4855,0.786131474917,3.6849363535085766
"CCOC(=O)N1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(=O)OC)C1
",5.1697,0.502688962427,2.4735503879525296
"O=C([O-])C[C@H](c1ccsc1)n1cccc1
",1.279,0.787725770212,3.618603989365493
"CCOc1ccc(C2=CCN(C(=O)c3cnsn3)CC2)cc1
",2.8663,0.863759644156,2.533554366802141
"CCn1nc2c(cc1=O)C[NH+](CCS(C)(=O)=O)CC2
",-1.7512,0.7560052783319999,4.530203197875828
"Cc1cc(C)n(CCCNC(=O)Nc2ccc(Cl)cc2)n1
",3.36514,0.816314827,1.9129406217359524
"N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1
",3.611380000000001,0.691310512993,1.8435199678320269
"CCc1ccc(-n2nc3ccc(NC(=S)NC(C)=O)cc3n2)cc1
",2.8158,0.7133658496999999,2.248952939736625
"Nc1nnc(CCCNC(=O)c2ccccc2[N+](=O)[O-])s1
",1.3911,0.476851585648,2.2386655239523776
"C[C@H]1C(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1
",2.6839,0.632148627972,2.6737283260828466
"CCOc1ccccc1OCC(=O)Nc1cc(-c2ccccc2)ns1
",4.2263,0.662197551809,2.116009508041764
"C=CCCCN(C)C(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",3.0436,0.583548008455,3.0887233914498617
"O=[N+]([O-])c1ccccc1COc1ccc(CBr)nc1
",3.4637,0.46970431037,2.2627925332681076
"CCn1cc(NC(=O)NCC2CCC(C)CC2)cn1
",2.8508,0.871786512582,2.2412284307040053
"CC(C)CCn1cccc1C[NH+]1CCC(c2nncn2C)CC1
",1.6252,0.8872687683930001,3.888764947799008
"C[C@@H](Oc1ccccc1)C(=O)NCc1cc(-c2ccco2)on1
",3.0183,0.748617919349,2.5927633949838924
"CC[C@@H](CCO)CNc1cc2c(cc1N)NC(=O)CC2
",1.974,0.601941561519,3.1342905696075
"CC(C)c1ccc(-n2nnnc2S[C@@H]2C[C@@H](C)OC2=O)cc1
",2.5818,0.805091191358,3.2444850448631124
"Cc1[nH]nc(C(N)=O)c1NC(=O)[C@H]1CCO[C@H]1C
",0.18052,0.730289542797,3.5823139293871153
"CCCc1cc(NS(=O)(=O)c2cncc(F)c2)n(C)n1
",1.7075,0.918473303993,2.583188522664164
"O=c1cccnn1CCCNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
",1.7698,0.61728122946,2.3625514624209867
"CSc1c[nH]nc1NC(=O)c1cccc(-c2ccoc2)c1
",3.6439,0.702477635519,2.7856045283766844
"Cc1cnc(Cl)nc1NCC(N)=O
",0.33562,0.7053616986069999,2.5346568928659696
"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCCC[C@H]1CNS(C)(=O)=O
",1.5233,0.8445390330670001,2.8964531426927684
"C[C@@H]1CCC[C@@H](C[NH3+])[NH+]1[C@@H]1CCO[C@]2(CCOC2)C1
",-0.6077,0.732894328297,6.340773466024027
"Cc1ccccc1/C=N/c1ccccc1C(=O)Nc1ccccc1
",4.99792,0.648351305674,1.9038301666273811
"CCc1ccc(N[C@@H]2CC(=O)N(c3ccccc3CC)C2=O)cc1
",3.5554,0.835950608799,2.497651033280418
"C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1Cc2ccccc2-c2ccccc2C1
",3.0505,0.701249051852,3.4536285022589484
"[NH3+]C1(CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)[O-])CCC1
",-1.2759,0.639054587381,3.6876147075458596
"C/C=C(/C)C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1
",2.8466,0.838288975803,3.241573244931229
"Cc1ccc2nc([C@H]3CCCN3C(=O)NC[C@H](CCO)CC(C)C)[nH]c2c1
",3.76252,0.671673355424,3.2957679420571493
"O=C(CCc1ccc(Cl)cc1)NC[C@H](O)c1ccco1
",2.7154,0.85656210031,2.4322917408047253
"COC(=O)c1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1
",4.2838,0.434091483824,2.262569390724265
"CC(C)[C@H](NC(=O)NNC(=O)c1cccc2ncccc12)c1ccccn1
",2.9711,0.615003001782,2.765961700090049
"Cc1ccc(NNC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1Cl
",2.79132,0.8190282804060001,2.661018879143672
"Cc1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
",2.96802,0.6250860136249999,2.0677851728282253
"NC(=O)C1CCN(C(=O)NCc2ccccc2OC2CCCC2)CC1
",2.4149,0.859391186295,2.1392646977151037
"Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1
",4.43622,0.730600678089,3.894847377774681
"O=C1CCc2cc(NC(=O)NC[C@@H](O)c3ccc(F)cc3)ccc2N1
",2.5655,0.6861413315289999,2.601593527030996
"O=C([O-])[C@@H]([NH2+]CC1CC1)c1cccc(C2CC2)c1
",0.3284,0.802784579057,4.064497881526658
"C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
",0.4585,0.720591041216,3.2798091075020146
"C[C@@H]1C[C@H]1c1ccc([C@H](O)C2(C#N)CCC(C)(C)CC2)o1
",4.5465800000000005,0.848100886349,4.242342879679795
"O=C(C[NH+]1CCc2ccccc2C1)NCc1ccccc1CN1CCOCC1
",0.7762,0.7914270771080001,3.500693933468954
"Cc1ccc(C(=O)/C=C2\NCCc3cc4c(cc32)OCCCO4)cc1
",3.5258199999999995,0.6580798634399999,2.5213110886529333
"Nc1cc([O-])nc2nnc(SCC(=O)Nc3nccs3)n12
",-0.0326,0.658086925175,3.1981543896629385
"CC(C)[NH2+]C[C@H](C)[C@H](C)N(C)Cc1cnn(C)c1
",0.8483,0.7943801767569999,4.3035265863729855
"Cc1cccc(C[C@H](O)c2cc(C)c(Br)s2)c1
",4.4035400000000005,0.8523751220419999,2.891478654396576
"COc1ccc([C@H]2CC[NH2+]C[C@@H]2NC(=O)C(F)(F)F)cc1F
",0.9321,0.826152270977,4.066416632952444
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c(C)c1
",3.52294,0.814110103175,2.1864628061366105
"O=C(c1cnoc1-c1ccccc1)N1CCOC[C@H](O)C1
",1.1749,0.908767628792,2.808560310519246
"C[C@H]1OCC[C@@H]1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",3.3024,0.890744936651,2.708147183434635
"CCn1ncc(C(=O)Nc2cccc3ccc(C)nc23)c1C(F)(F)F
",4.03072,0.7493415806470001,2.3950773231331635
"CN1CCn2c(nnc2[C@@H]2CCCCN2C(=O)c2ccccc2)C1
",2.0909,0.8518304660780001,2.760260270513772
"N#CC1(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CCCC1
",3.72768,0.908706696645,2.60589039015379
"O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CN1CCCC1
",2.5049,0.791872836634,2.3445285215387006
"C[C@H]1OCC[C@H]1C(=O)Nc1ccc2nc(Cc3ccccc3)oc2c1
",3.7821,0.763750818692,3.0962195488232567
"CCC(=O)N1CC[C@@]2(CCCN(CC3CCCCC3)C2=O)C1
",2.8178,0.798911510168,3.3661778506738265
"CC(C)C(=O)Nc1ccc(O[C@H](C)c2nc(-c3cccs3)no2)cc1
",4.5326,0.6702731616040001,2.6817198542249283
"CC(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
",4.7472,0.428669414035,2.3750638226201257
"CN(CC(=O)Nc1ccccc1)C(=O)CC1(O)CCCCC1
",2.1688,0.878505441517,2.1492985432909752
"C[C@@H]1[NH2+]CCC[C@H]1OCCCCCO
",0.2799,0.62211280101,4.408025399919363
"CCCn1ncnc1C[C@H](C)[C@@H](C)[NH2+]C1CC1
",0.981,0.7792698834180001,4.408848875609516
"COc1ccc(F)c(NC(=O)NCc2ccc3c(c2)CCC3)c1
",3.6447,0.881106898311,1.922250262484324
"CC[C@@H]1CCC[C@@H](n2nnc(N)c2C)C1
",2.31002,0.812249419099,3.5392032077564157
"Cc1ccc(N2CC[C@@H](C(=O)NCC[C@H](O)c3ccccc3)C2=O)cc1C
",2.89624,0.766253962359,2.928622597927596
"COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc2ccccc2c1
",4.853,0.501538057507,2.0145477156028337
"C[NH+](C)[C@@H](CNC(=O)N1CCCC1)C1CCCCC1
",0.8852,0.792288219137,3.6254391939310553
"CC(C)OCc1c(C(=O)NC2CC[NH+](C)CC2)oc2ccccc12
",1.7647,0.884281951947,3.3875852926778007
"COc1ccccc1Nc1cc(OC)c([N+](=O)[O-])nc1[N+](=O)[O-]
",2.6588,0.632313572855,2.542640871874932
"COc1ccc(Br)cc1C[NH+]1CCN(Cc2ccc(F)cc2)CC1
",2.4975,0.8386939933859999,3.1015130715485464
"COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCC2
",3.2019,0.673223517707,2.732161681683559
"CCc1ccccc1OC(=O)Cn1cnc2c(cnn2C)c1=O
",1.298,0.541825229163,2.308882258180935
"CC(C)(C)c1cc(CNC(=O)[C@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n[nH]1
",3.4581,0.740256457894,3.014135513808105
"CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)N[C@H]1CCC[NH+](c2c(NC3CC3)c(=[OH+])c2=O)C1
",-0.7973,0.378873523413,4.564229016306543
"COc1ccc(NC2=NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)cc1
",4.4036,0.82892372463,2.343227566386737
"COc1ccc(-c2noc([C@@H]3CCO[C@H]3C)n2)c(OC)c1
",2.6462,0.8590284503419999,3.1821061269670867
"OC[C@@H]1CCCN(c2cncc(OCc3cccc(Cl)c3)n2)C1
",2.9177,0.903474838597,2.7775537508966366
"CCn1c(=O)[nH]c2cc(C(=O)N3C[C@H](C)S[C@H](C)C3)ccc2c1=O
",1.6757,0.904045614723,3.2561762196158446
"Cc1ccccc1NN/C=C1/C(=O)NC(=O)c2ccccc21
",2.22262,0.4621212001100001,2.204343137406537
"N#Cc1cccc(C(=O)NC[C@@H](O)c2ccccc2Cl)c1
",2.67508,0.90782781387,2.3783584253802115
"O=C(N[C@H]1CCCNC1=O)c1ncn[nH]1
",-1.1869,0.600904918174,3.1156279607429536
"O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1ccc(F)cc1Cl
",4.1199,0.821446266997,2.021040247552307
"CCc1nnc2n1CCN(C(=O)c1ccccc1-c1ccccc1)C2
",3.1635,0.7297379213249999,2.1395271055127854
"O=C(COc1ccc(Cl)cc1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1
",4.3377,0.7353673497200001,2.559366887008391
"NC(=O)[C@H]1CCC[C@@H]1NC(=O)NCCNC(=O)Cc1cccc(F)c1
",0.4376,0.546365003755,2.9417663800741973
"O=C1c2ccccc2N[C@@H](c2ccc(F)cc2)N1c1ccc2c(c1)OCO2
",4.3255,0.706737378986,2.6822962187359582
"O=[N+]([O-])c1cccc(C[NH2+][C@H]2CCOC3(CCCC3)C2)c1
",2.15,0.6847629063089999,4.339521136798
"CCC(CC)C(=O)[C@](C)(CC)N1CCOCC1
",2.4926,0.714571720525,3.3113475791813194
"C[C@@H]1[NH2+]CC[C@@H]1c1nc2ccccc2n1C(C)(C)C
",2.2305,0.838178918599,4.1958208985354855
"CC(C)(C)C1=C/C(=N/NC(=O)c2ccccc2)C=CC1=O
",2.8838,0.664190649837,2.4928343366125425
"CCn1[nH+]c(C)c2c1NC1(CCC1)CCN2
",1.78072,0.764372613536,4.830550007806152
"CC(C)CN(CC(C)C)C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O
",3.2638,0.708400467404,3.8311960571687873
"COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CO)c1C
",1.84044,0.7389746325550001,2.136366146600208
"CCC(=O)N1CCC[C@H](C(=O)NC2CC2)C1
",0.9136,0.7860915514669999,2.415293154659299
"CC(C)c1ccc(CNc2ccc(C(=O)N[C@@H](C)CO)cc2)cc1
",3.5327,0.712207052721,2.2675253123376216
"COc1ccc(-n2nc(C(=O)[O-])c(=O)cc2C)cc1
",-0.08698,0.7923719951420001,2.42262261216357
"COc1ccc(OC)c(C[NH2+]Cc2cc(OC)c3c(c2)OCCO3)c1
",1.7472,0.8337426187010001,2.9927108515612577
"Cc1cc(C)cc(C[S@](=O)CCCC(=O)Nc2c(C)cc(C)cc2C)c1
",4.8963,0.7201155032690001,2.8450666882270066
"CCN(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
",3.93264,0.763444170746,2.1522462951142782
"CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(C)c1
",4.22262,0.738724288642,2.751811440520237
"O=c1cc([O-])nc(SCc2cccc([N+](=O)[O-])c2)[nH]1
",1.044,0.392146369621,2.8372382033213235
"CC(C)(C)[C@H](N1CCOCC1)n1nnc2ccccc21
",2.3082,0.8439128514550001,3.0201435626670716
"CC(C)(C)NC(=O)c1ccccc1NC(=O)CSCC(F)(F)F
",3.4489,0.838717954709,2.258269659480769
"CCCN/C([O-])=C(\C#N)C(=O)c1occc1C
",0.8658,0.357958780467,3.3883177524091184
"CC(C)c1ocnc1C[NH+]1CCC[C@@H]1C(=O)NC1CC1
",0.6239,0.845405279966,4.839405115113168
"Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccn3)nn2)n1
",1.92644,0.802022718014,2.2581497308131304
"O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCC(=O)N(Cc2ccccc2F)C1
",3.5052,0.844176663071,4.02581609167121
"COc1cccc2sc(N3CC(OC(=O)c4cc5ccccc5o4)C3)nc12
",4.0967,0.478273437662,2.4398993346190867
"COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccc3c(c2)OCCO3)cc1
",1.4741,0.7449045084,3.4376448583586896
"C[C@H](c1nc(-c2cccnc2)no1)[NH+](CCO)Cc1ccsc1
",1.3315,0.69056940919,4.249247273768223
"CC(C)(C)NS(=O)(=O)c1cccc(/N=C/c2ccccc2O)c1
",3.2196,0.830850480724,2.366478234512297
"CC[NH+](Cc1ncc(C)o1)[C@@H](C)CS(=O)(=O)CC
",0.21102,0.791666365193,4.757997740219139
"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)[C@@H]1COc2ccccc2O1
",3.5038,0.8303745843320001,2.611965076326769
"Cc1ccc(-c2nn(Cc3ccccc3)cc2[C@H]2NC(=O)c3ccccc3N2)cc1
",4.76092,0.501452874514,2.7685837470141923
"C[C@H]1CN(CC(=O)N(C)Cc2ccccc2F)CC[C@@H]1[NH3+]
",0.7364,0.905322888639,3.470461909460456
"CC(C)(C)SCC[C@@H]1CCC[C@@]1([NH3+])CO
",1.6813,0.7808774503679999,4.683573317646526
"CC/N=C1/S[C@H](CC(=O)NCCc2ccccc2F)C(=O)N1CC
",2.2143,0.821499967685,2.9276437968381948
"Cc1ccc(OCC(=O)Oc2ccc(C(=O)[O-])cc2)cc1C
",1.6513400000000005,0.624795784507,2.21466080989798
"Cc1cc2c(N3CCC([C@@H](O)C(F)(F)F)CC3)ncnc2s1
",3.13932,0.906013843871,3.2171321027593334
"CCNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2ccccc2C(C)=O)CC1
",0.6472,0.6738057019920001,3.640879390708042
"CC[NH+](CC)c1ccc(NC(=O)CC2(O)CCCCC2)cc1
",2.2666,0.756558289257,3.436477203340604
"Cc1cccc(NC(=O)CN(C)C(=O)[C@H]2COc3ccccc3C2)n1
",2.03822,0.929577095936,2.733518120747138
"C[C@H]([NH3+])C(=O)N(C)[C@H](C)Cc1cccs1
",0.7679,0.824682421427,3.844818317646526
"CC[C@](C)([NH2+]CC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1nccs1
",1.3739,0.780255939536,3.629094616168119
"[NH3+][C@H](C1CCC1)[C@@H]1CCCc2cccnc21
",1.9121,0.812275094859,3.853778908304654
"C[C@H](NC[C@](C)(O)c1ccc(F)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12
",3.7735,0.4487645200630001,3.196347380613962
"CSCCCNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1
",2.3222400000000003,0.7159366805509999,2.1036385516343667
"COc1ccc([C@@H](C)[NH2+][C@@H]2CCCN(c3cccnn3)C2)c2ccccc12
",2.9318,0.750499257849,3.781784408002929
"Cc1cccc2nc(C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)cn12
",1.78102,0.64266982322,2.33379017575094
"COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)cc1F
",3.6043,0.684394850813,2.43781846933053
"Cn1nc2n(c1=O)CCN(C[C@H](C#N)CCC#N)C2
",-0.15904,0.773950569708,3.7527822031231213
"CC(C)c1ccc(/C=C/C(=O)Nc2nc3c(s2)COCC3)cc1
",3.9911,0.833150814542,2.50762368905775
"CN(C(=O)NCC(C1CC1)C1CC1)C1CCN(c2ccc(F)cc2)CC1
",3.8721,0.809846785118,2.4770750110653466
"CCC[C@@H]1C[C@@H]1NC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O
",2.3675200000000003,0.631908967536,3.2560012267678085
"COc1ccc(N2C[C@H](C(=O)O[C@H](C#N)C(C)C)CC2=O)cc1
",2.13948,0.780369606987,3.1559472245636964
"COc1c2c(cc3c1[C@@H](c1c([O-])n(-c4ccccc4)c(=O)n(-c4ccccc4)c1=O)[NH+](C)CC3)OCO2
",0.9595,0.455799874804,4.241711134754033
"Oc1ccc(CSc2nc3ccccc3o2)c2cccnc12
",4.3739,0.545241501776,2.2650265524530298
"CC(C)c1nncn1CCNC(=O)C1(c2ccc(F)cc2F)CCCC1
",3.3079,0.842585523848,2.7470958751327856
"Cc1n[nH]c(C)c1[C@H]1CCCN1CC(=O)OCc1ccccc1
",2.9068400000000003,0.855143497303,2.796791794942145
"Cc1cccc2c(=O)n(CCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cnc12
",3.22992,0.639056031943,2.8728360052909867
"CCCCN(C)C(=O)CC[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1
",4.1083,0.762692056842,2.558596417074272
"C[C@@H](C(=O)Nc1nccs1)N1CCC(NS(C)(=O)=O)CC1
",0.4837,0.835111244111,2.728117248380705
"COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](CC(C)C)CC2
",0.5657,0.72132281435,4.0446091947007
"CN(CC[NH+](C)C)c1ccc2c(c1)OCO2
",-0.004,0.8001504519879999,3.3756346291944848
"CCC[C@@H](C#N)C(=O)c1ccc(I)cc1
",3.4137800000000005,0.618391585364,2.8309622685225246
"CC(C)(NC(=O)c1ccnc(F)c1)c1ccc(F)cc1Cl
",3.6783,0.85486835386,2.4056282358167853
"CN(C)c1ccc(N(C)S(=O)(=O)c2cccc(Cl)c2C#N)cc1
",3.10278,0.839594269516,2.3302985819068365
"C[NH+]1CCN(c2ccc(C#N)c(N)c2)c2ccccc21
",1.43838,0.7749004013330001,3.9794536841245622
"CNC(=O)c1ccc(CNS(=O)(=O)c2cc(Cl)ccc2C#N)cc1
",2.04978,0.852599211339,2.0924300067872217
"CCCn1cc[nH+]c1C[C@@](O)([C@@H]([NH3+])CC)C(F)(F)F
",0.5686,0.801341855168,5.342866065444048
"Cc1ccccc1N1CCN(C(=O)CSCC(F)(F)F)CC1
",2.93912,0.83925702303,2.2063985148160143
"CCOc1cccc(C(=O)Nc2ccc(-n3cc(Br)cn3)cc2)c1
",4.2858,0.6828798946250001,1.9205364829197844
"CO[C@@H](CNC(=O)C1CCN(C(=O)C(C)C)CC1)c1ccc(F)cc1
",2.524,0.856326624048,2.6242666816779394
"CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3ccccc3N12
",3.66488,0.830216387173,3.902778932161743
"C[C@@]1(c2ccccc2)CCCN(C(=O)N[C@H](c2nccs2)C2CC2)C1
",4.3575,0.848393247835,3.3827787427115603
"CC1(C)CCC[C@@H]1NC(=O)N1CCC(OC2CCOCC2)CC1
",2.9347,0.8604279237279999,3.2372421445924937
"N#Cc1ccc(CN2CCO[C@@H](Cn3cccn3)C2)cc1
",1.65578,0.8626106632189999,2.745580190110834
"CCc1csc(N2[C@H]3CC[C@@H]2CC(CC(=O)[O-])C3)n1
",1.5929,0.847116737007,4.798743489334049
"CC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1ccc(Br)cc1
",2.8025,0.7775666697660001,4.105946325809697
"O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H]3CCC[NH+](Cc4ccccc4)C3)cc2)c1)c1cccnc1
",2.4969,0.377781624461,3.769567380874852
"COCc1cccc(NC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c1
",3.6386,0.704900197998,2.7183830787114256
"Cc1cccc(NC(=O)C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c1Cl
",3.82422,0.761245410157,3.107406848986473
"O=[N+]([O-])c1cccc(C[NH2+][C@H]2CCC[C@@H](C(F)(F)F)C2)c1
",2.7793,0.6825231004979999,4.078284190627564
"CNS(=O)(=O)CC(=O)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1
",0.9282,0.889134258094,3.0017287357984235
"Cc1c(C[NH+]2CC[C@H](CNS(=O)(=O)C3CC3)C2)oc2ccccc12
",1.22782,0.834304750975,4.351928070705931
"CCCC(=O)N1CCC[C@H]1C(=O)Oc1cccc(-n2cccn2)c1
",2.5688,0.6238757232240001,2.7376194869495105
"Cc1ccc(C)c(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1
",2.40174,0.7137663440340001,2.411300203934399
"C[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1
",4.2666,0.51113612451,2.8740681015832905
"C[C@H](NC(=O)N1CCc2c(F)ccc(F)c2C1)C(=O)N1CCCC[C@@H]1C
",2.822,0.870374013688,3.2343377652293475
"O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(F)c1
",4.2812,0.582558536276,1.9900569263768555
"CCNC(=O)C1CC[NH+](C[C@H](O)c2cc(C)ccc2C)CC1
",0.76784,0.7650034475190001,3.9010118001111604
"Cc1ccc2ncc(CN(C)[C@H](CCO)c3ccccc3)n2c1
",3.19822,0.7486962987729999,2.963052634102983
"Fc1cc(Cl)ccc1CC[C@H](Cl)C1CC1
",4.4291,0.6605859092899999,2.7724335630816235
"CC1CCC(Oc2cc(CNC(=O)[C@H](C)n3ccnc3)ccn2)CC1
",3.113,0.864337337456,3.04106584555754
"COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1
",2.9362,0.8882833092970001,1.7102537074793496
"C[NH2+]CCN(C)C(=O)c1n[nH]c(C2CC2)n1
",-1.0527,0.703962898724,3.8635656082154637
"C1CSC[C@H](CC[NH2+]C[C@H]2CCOC2)N1
",-0.3186,0.659674524663,4.866857933031142
"CN(C[C@H]1CC[NH2+]C1)c1nc2ccccc2s1
",1.3158,0.898257701191,3.85726626814453
"O=C(CCCCO)N1CCO[C@H]2CCCC[C@@H]21
",1.319,0.763630434925,3.0263745043880323
"O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)N1CCC2(C1)OCCO2
",3.0735,0.908543174124,3.3428323924359824
"CNC(=O)[C@@H](C)CN(C)C(=O)Cn1c(=O)cnc2ccccc21
",0.237,0.876905721938,2.83705603070638
"COc1ccc(OCCCSc2nc(N)cc(N)n2)cc1
",2.2108,0.460926527388,2.1587674665860166
"CCOc1ccccc1N1C[C@@H](C(=O)NN)CC1=O
",0.4281,0.4783861231,2.505512827216009
"O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(c2cc[nH+]cc2)CC1
",2.0484,0.672440234088,3.1128715387610986
"CN(C)S(=O)(=O)c1ccc(CNC(=O)NC2CCCCCCC2)cc1
",2.849,0.833769134155,1.9596154120008167
"O[C@@H]1CCC[NH+](Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1
",1.8667,0.7004958250409999,3.957280755426448
"NC(=O)c1ccc(/C=C/C(=O)NC[C@@H]2C[C@H]2c2ccccc2)cc1
",2.7186,0.799496175668,2.80903146437109
"CC(C)(C)OC(=O)N1CC(C2CC[NH2+]CC2)C1
",0.8267,0.750597174657,3.5957632373589505
"CSCc1ccc(C(=O)NNC(=O)CSc2ccc(C)cc2)cc1
",3.41132,0.599830974885,1.9906549759357208
"COc1cccc(N2CC[C@H](CNC(=O)NC(C)C)C2)c1
",2.2291,0.8766989381370001,2.446397017296769
"Cc1noc2ncnc(N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c12
",2.59812,0.758942886735,2.7882852457751315
"Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C(F)(F)F
",3.52052,0.5708413689549999,2.475297485491065
"O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)c1
",3.3853,0.48077653393,2.099351318985491
"COc1cc(CNCCc2cnn(C)c2)cc2c1OCO2
",1.4897,0.824505852185,2.3671465208104787
"CC(C)CC(=O)C1=C([O-])C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(O)cc1
",2.7478,0.799034902137,3.0222585445761037
"CC[C@H](C)Cc1c(C)sc2nc(C[NH+]3CCCC3)[nH]c(=O)c12
",2.06032,0.8898262902399999,4.355713524880308
"C=CC[NH+]1CCC(NC(=O)N2CCCC[C@@H]2CN2CCOCC2)CC1
",0.116,0.710183523902,4.033494876116023
"Cc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C
",3.94684,0.8141951923909999,1.8427128944877555
"O=C(Cn1ccccc1=O)NCc1nc2ccc(F)cc2[nH]1
",1.1801,0.7684871438549999,2.222224456087856
"CC(C)Oc1ccc(CNC(=O)N[C@H](C)Cn2cc[nH+]c2)cc1
",1.9773,0.8239907689849999,3.5361680509937843
"N#Cc1ccc(OCC(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1
",4.17288,0.661712594231,2.6178011846561144
"CCC[C@H]1CN(Cc2nc(C)c(C)s2)[C@@](C)(CC)C[NH2+]1
",2.47634,0.904526310968,4.644442008220062
"CCCCO[C@@H]1C[C@@H](N(C)C(=O)c2cccc(N3CCOC3=O)c2)C1(C)C
",3.699,0.664077238734,3.506236622219092
"CCc1nn(C)cc1C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C
",2.9415,0.596683577275,2.45313599925629
"CCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(F)c(F)c1
",1.5848,0.845941033212,2.239279109000904
"O=C(NCc1ccccn1)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
",2.0631,0.551132455827,2.0244643720706765
"Cc1nc(C)c([C@@H](C)[NH+](C)Cc2n[nH]c([O-])n2)s1
",-0.27246,0.82604395848,5.206156943515842
"CCO[C@@H]1C(=O)C(=O)/C1=N\Cc1ccccc1Cl
",1.8379,0.786017667121,3.2863523430651203
"CNS(=O)(=O)[C@H](C)c1cnccn1
",0.0868,0.7720940557260001,3.345738864884228
"C[NH+](C[C@H](O)CN1CCOCC1)CC(C)(C)O
",-2.0349,0.537802150422,4.353791329178149
"O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1
",2.6126,0.648884188304,3.3656706801143565
"O=C(NNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1
",4.0402,0.655355328179,2.021083451716564
"CCC[NH2+][C@@]1(C(=O)[O-])CCC[C@H](N2CCO[C@H](CC)C2)C1
",-0.4981,0.746097928162,4.866750935673755
"CCOC(=O)CC[C@@H](C)Nc1cc(C)nc2ncnn12
",1.5764200000000002,0.814493420876,2.9944196904866214
"Cn1c(-c2ccc(NC(=O)CCCn3ccnn3)cc2)nc2ccccc21
",3.2507,0.563233314954,2.254121093288848
"O=C(CCCOc1ccc(Cl)cc1Cl)n1cnc2ccccc21
",4.8425,0.5921375022609999,2.1429579547920166
"O=C([C@@H](O)c1ccccc1)N1CCC(c2nccn2Cc2ccccc2)CC1
",3.3710000000000004,0.72956509492,2.644879846351252
"Cc1ccc(CSC2=NC(=O)[C@@H]3C(=N2)NC(=O)C[C@H]3c2ccc(F)c(Br)c2)cc1
",4.34442,0.6895247994149999,3.7775241822775314
"Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@H]1C(=O)c1cnn(-c2ccccc2)c1N
",2.25754,0.655022446111,3.078136649298143
"NC(=O)NC(=O)c1ccsc1NC(=O)c1cc2ccccc2oc1=O
",1.9153,0.6198922248300001,2.3176096977151026
"Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CCC#N)cc1
",3.7494,0.750830990612,2.504058099078666
"Cn1ccc2c(C(=O)OC[C@@H]3CCCCO3)cccc21
",2.9042,0.800569920545,2.6259337204222017
"CC1CC[NH+](C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)CC1
",1.7308,0.895528491153,4.028117505219365
"COc1ccc(F)c(CN2CCC[C@](O)(C[NH2+]C3(C(N)=O)CCCC3)C2=O)c1
",0.0493,0.6238526540020001,3.855660319724034
"COCC(=O)N1CCC[C@H]1c1cc(=O)cc(C)[nH]1
",0.99322,0.882270291464,3.1982935738343503
"Clc1ccc2c(c1)CN(Cc1nnsc1Cl)CC2
",3.4032,0.833892740271,2.45955802954221
"CCO[C@H]1CCCN(Cc2nnc3n(C)c(=O)c4sccc4n23)C1
",1.6436,0.723939231318,3.1866582829361327
"CCC1CC[NH+](CC(=O)C(C)C)CC1
",0.9164,0.723100005382,4.282673703101047
"COC[C@@H]1CN(Cc2sc(N(C)C)nc2-c2ccccc2)CCO1
",2.7233,0.799292752925,2.9417639685548616
"C[C@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc(C(C)(C)C)cc1
",4.5975,0.790168130389,2.4356449351086478
"CCOC(=O)c1nn2c(-c3ccc(OC)cc3)nnc2s1
",2.0381,0.689548804024,2.3670897742783232
"CCS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2
",0.4302,0.7767302777949999,2.4323961524063087
"C/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1
",1.9952,0.5672605794860001,2.88082758127122
"CC[C@H](C)SCc1noc(CC2C[C@@H]3CC[C@H](C2)[NH2+]3)n1
",2.1482,0.8767678734119999,5.710774514826625
"O=C(OCc1nc2ccccc2s1)c1cnccn1
",2.4433,0.6842620710709999,2.162425042425616
"CN(C)C(=O)c1ccc([C@@H]2CCC[NH2+]C2)nc1
",0.2242,0.815382787553,3.95505426814453
"Cc1nc2scc(CC(=O)N3CCCC3)n2c(=O)c1-c1cc(C)n(-c2ccc(F)cc2)n1
",3.5295400000000003,0.464859561813,2.708024802412842
"C[C@@H](Cn1ccnc1)NC(=O)c1cccc(NC(=O)c2ccco2)c1
",2.5469,0.721341298037,2.5965773840190782
"CC(C)(C)OC(=O)C1CCC(NC(=O)C[C@H](O)c2cccc(F)c2)CC1
",3.2659,0.7725438845899999,2.74718023102224
"C[NH+](CCN1CCN(c2ccccc2)CC1)Cc1ccoc1
",1.1165,0.876098119159,3.5006072565084825
"Cc1ccccc1[C@@H]([NH3+])[C@@H]1CN(C(C)C)CCO1
",1.38722,0.8884154279090001,3.6231340863729855
"CSc1ncc(Cl)c(C(=O)NC[C@@H](c2ccccc2)C(C)C)n1
",4.0215,0.609143911791,2.787722891970116
"Cn1nnc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)n1
",1.6296,0.824451727751,4.0291653733831465
"C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(C=O)CC3)c(Cl)c2)C1=O
",0.5667,0.70551159081,3.1574515202963465
"Cc1cccc([C@@H]2CCCN2C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c1
",4.74982,0.7526372135230001,2.4358590089607937
"CS[C@H]1CCC[C@@H]1NC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)C
",2.2692,0.8298328633140001,3.3328651226370027
"Cn1cc([C@@H]2CN(Cc3cccc(NC(=O)OC(C)(C)C)c3)CCO2)cn1
",3.3406,0.875042285775,2.8896541339719555
"O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1Cl
",1.993,0.917942530836,2.4199945806661423
"CCOc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1
",2.0057,0.660576969797,3.423977263950436
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)c1cnc2nc([O-])[nH]c(=O)c2c1
",0.9612,0.832254314183,4.507498903241706
"Cc1cscc1C[NH2+]C1CCC(C)CC1
",2.69862,0.8091916540270001,3.9855434944747583
"C[C@H](CCO)SC[C@@H]([NH3+])c1ccccc1
",1.4737,0.779147954239,3.726050460503669
"Cc1nc(N2C[C@@H](C)C[C@@H](C)C2)ncc1-c1cc(=O)n(Cc2ccccc2)[nH]1
",3.47242,0.7394942382170001,3.41026582042835
"C=CCSc1ncc(Cl)c(C(=O)Nc2ccccc2C(=O)OC)n1
",3.447,0.358468793276,2.3439455479624645
"O=C(Nc1ccc(O)c(C(=O)[O-])c1)c1cncc(Br)c1
",1.1655,0.829560768218,2.4766436275592683
"COc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1
",2.3148,0.88962588855,1.6498186293995332
"COc1ccc(F)cc1[C@@H](C(=O)[O-])[NH+]1CCN(Cc2noc(C)n2)CC1
",-1.2825799999999998,0.719949851624,4.201053740572694
"CC1CCC(CNC(=O)C[NH+]2CCNC(=O)C2)([NH+]2CCCCC2)CC1
",-1.865,0.497722665696,5.351925460942155
"CCC(=O)Nc1ccc(NC(=O)COc2cccc(CC)c2)cc1
",3.615,0.795638422085,1.6851640257094758
"Cc1cc(C(=O)N[C@@H]2CCOc3ccccc32)c2c(C)nn(C)c2n1
",2.83874,0.775683536473,2.7700934186886346
"COc1cc(OC)c(OC)cc1/C=N\Nc1ncnc2c1[nH]c1ccc(C)cc12
",3.89132,0.370037689061,2.5321223821329024
"CCC[NH+](CC)[C@H]1CCC[C@](NC)(C(N)=O)C1
",-0.3127,0.619255091738,5.143861352441816
"O=C(NCC[S@@](=O)Cc1ccccc1)[C@H]1CCCc2ccccc21
",3.1716,0.8645865520329999,3.0174780577776814
"Cc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
",3.5867400000000003,0.556367924985,2.254412352370565
"O=C(Nc1cccc(-c2noc(-c3c(F)cccc3F)n2)c1)c1ccco1
",4.5271,0.548093884203,2.2068721156841735
"COc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)Cc1cccc(F)c1
",1.0185,0.7853955463210001,2.398635407540315
"COc1ccc(OC)c2c1[C@H]1CC[C@@H]2C1
",3.0685,0.727966614003,3.5867204216769704
"CC(=O)O/N=C1\c2cccn2C[C@H]1CN(C(C)=O)c1ccc(C)cc1
",2.74662,0.632078311932,3.5505424389641327
"Cc1cc(O)c(C(C)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO
",0.17444,0.594012002317,2.9982348406342285
"O=C(COc1ccc(Cl)cc1Cl)NNC(=O)c1ccccc1
",2.8334,0.836216909494,1.6866717442835295
"Cc1ccc(C(=O)N2CCOc3ccccc32)c(F)c1
",3.17332,0.785560313355,1.9645392771728132
"CCN(CC)S(=O)(=O)c1ccc(Oc2ccc3c(C)cc(=O)oc3c2)c([N+](=O)[O-])c1
",3.83242,0.306108696135,2.3834822878976656
"C[C@H]([NH2+][C@H]1CCc2c(Cl)cccc21)c1ccc(F)cn1
",3.1860000000000004,0.911066151288,4.060667492209756
"Cc1c(NC(=O)C[C@H](O)c2ccccc2)cccc1OCC(F)(F)F
",3.99832,0.7962116537630001,2.5712599927147317
"CC(C)(C)C(=O)NCc1ccc(C(=O)[O-])o1
",0.3054,0.8188900457520001,2.781475947875805
"C[C@@H](CS(C)(=O)=O)N(C(=O)[C@H](C)CC1CCCC1)C1CC1
",2.6269,0.723180683029,3.509382390703349
"C=C(C)CN(CC)C(=O)NCc1c(F)cccc1OC(F)F
",3.5347,0.763603343581,2.553360123809965
"CCO[C@H](C)C(=O)OCc1cccc(Br)c1C
",3.22572,0.7711714263510001,2.6930325290140957
"O=C(Cc1csc(Cc2ccccc2)n1)NC1CCCCCCC1
",4.5055,0.8307948572589999,2.026229553719162
"CC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O
",2.1062,0.7030807519300001,2.9864905157804973
"Cc1csc(N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)n1
",3.78692,0.776084738438,2.8351973156800803
"CN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@H]1c1cccc(Br)c1
",2.4521,0.755615761272,3.3767303640023734
"Cn1cnnc1-c1ccccc1[N-]S(=O)(=O)c1ccccc1Cl
",3.5296,0.705944487296,3.15194261321052
"CCc1nc2n(n1)CCC[C@@H]2NCc1ccc(F)c(F)c1
",2.7434,0.937031400922,3.0605974605822968
"COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CC[NH+](Cc2ccccc2)CC1
",2.0562,0.468685412217,3.240826607664628
"O=C(Nc1ccccc1)N1CCC([NH2+][C@@H]2CCOC3(CCOCC3)C2)CC1
",1.9745,0.854672012215,4.204623449830586
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(O)c(Cl)c1
",2.1954,0.7801116287019999,3.6630522628692432
"O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)c1ccncc1Cl
",-0.8058,0.820000704398,4.515911228509285
"Cc1cc(-c2ccc(S(=O)(=O)NCc3cccs3)s2)n[nH]1
",2.9866200000000003,0.7426720660780001,2.5659528512014003
"CC(=O)NCc1ccc(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)cc1
",4.0271,0.429983660719,2.091739088217782
"C[C@@H](C#N)N(C)Cc1cc(F)cc(Br)c1
",2.93208,0.8371764635060001,2.9964592666463528
"CC(C)Oc1cccc(CNC(=O)NC[C@H]2CCS(=O)(=O)C2)c1
",1.7077,0.832009927289,2.697794286200885
"CC(=O)Nc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1
",3.2974,0.534487271307,2.2527476292228954
"CC(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(=O)c3cc(F)ccc3o2)cc1
",4.8769,0.542618241947,2.8365634178783985
"CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(C)c2)n2nnnc2N1
",3.14632,0.8421674848549999,3.2032316373060965
"CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C(C)C)cc1
",4.7278,0.57928847429,3.0417398164797986
"Cn1c(C(=O)Nc2cccnc2Cl)cc(Cl)c1Cl
",3.6326,0.8388170030869999,2.2922213914550227
"Cc1ccc(COc2ccc(Br)cc2CN[C@@H]2C[NH+]3CCC2CC3)cc1
",3.10322,0.747519048301,4.344615026432107
"CCN[C@H]1c2cc(OC)ccc2C[C@@H]1[NH+](CC)C(C)C
",1.5837,0.832888818363,4.3690075316357495
"C[C@@H](C(=O)Nc1ccc([N-]S(C)(=O)=O)c(Cl)c1)C(F)(F)F
",3.4417,0.8901488300920001,3.908951819556656
"COc1ccccc1CCNC(=O)c1cnc(-c2ccccc2)s1
",3.7912,0.721385540815,1.9424253314625464
"CCOC(=O)c1cnc2c(Cl)cccc2c1N1CC[NH+](Cc2ccccc2)CC1
",2.97,0.650409340933,3.238551185257489
"CN(Cc1csc2ccccc12)C(=O)Cn1ccc(=O)[nH]c1=O
",1.4099,0.79442692118,2.4187759859915854
"COc1ccc([C@@]2(C)C[NH+]=C(N)N2CC(C)C)cc1
",0.2773,0.838588815413,3.740450535153936
"O=C1O[C@H](C(=O)N[C@@H]2CCN(Cc3ccccc3)C2=O)Cc2ccccc21
",1.6854,0.8447188442579999,2.978480243520867
"COc1ccccc1/C=N/Nc1nc(Nc2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1
",4.6348400000000005,0.273200365841,2.518641006609984
"COc1ccc(C)cc1/C=C/C(=O)N[C@H]1CC(=O)N(C(C)C)C1=O
",1.6689200000000002,0.663495067921,2.8589550465070097
"O=C(CCCl)Nc1ccc(NC(=O)c2ccccc2)cc1
",3.5063,0.8116375076369999,1.5428951588937068
"O=C(N[C@H](c1ccc(F)c(F)c1)c1ncon1)c1cc(F)ccc1O
",2.7119,0.752564844242,3.047438482920178
"C[C@H](NC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2)c1)c1ccccc1
",4.9576,0.5092453844070001,2.2030725336824752
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)Cc2ccccc2Cl)C1
",2.3545,0.922786191677,2.944035914765495
"CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1C
",1.84752,0.595000578992,2.40206185734108
"Cc1cccc(-c2nnc(SCc3cc(-c4ccccc4)on3)n2CC(N)=O)c1
",3.68612,0.457949430098,2.346481405037709
"CC(C)[C@H](CO)[NH+](Cc1ccccc1)C1CCSCC1
",1.984,0.842920943212,4.365571945651052
"Cc1cc2c(c(=O)o1)[C@@H](c1ccc(Br)cc1)C(C#N)=C(N)O2
",2.9289,0.8382380581919999,3.0242415605146906
"C[NH2+][C@@H](CCc1ccc(Cl)c(OC)c1)C1CC1
",2.253,0.8299250871510001,3.4700298818924846
"O=C(c1ccc(F)nc1)N1CC[C@@H](CSc2ccccc2)C1
",3.4751,0.625498773133,2.6564285915676558
"O=C(Nc1cccc(C(=O)N2CCCCC2)c1)N1CCN(c2cc[nH+]cc2)CC1
",2.4809,0.868781176886,2.7969253740099127
"C[C@H](C(=O)Nc1ccccc1CS(C)(=O)=O)c1ccc2ccccc2c1
",4.1266,0.709417593082,2.4967913591185305
"CCC[C@H](C[NH2+]C(C)C)C[C@@H]1CSc2ccccc21
",3.6541,0.783748927551,4.314614270572255
"C[C@H](Cn1cccn1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
",0.0594,0.855701394949,3.0704083285585986
"COc1ccc(C(=O)N[C@H](C(=O)NCc2cccnc2)C(C)C)cc1
",2.161,0.8113699252590001,2.2507525488542424
"CN(C)C(=O)c1cc(NCc2nnnn2-c2ccccc2)ccc1Cl
",2.6296,0.7576867233429999,2.1463801635872617
"O=c1c2sc(-c3ccc(F)cc3)cc2ncn1C[C@H](O)COCc1ccc(Cl)cc1
",4.4952,0.435847320151,2.8255322020475315
"COC[C@@H]1CCCN(C(=O)C(=O)N2CC[C@H](C)c3ccccc32)C1
",2.4118,0.7827261237369999,3.2431952652760665
"CC(C)NC(=O)CN(C)C(=O)[C@@H](c1ccccc1)C(C)C
",2.4092,0.874551399572,2.5498486144284502
"Cc1ccc(S(=O)(=O)NCc2nc3ccccc3s2)cc1C
",3.39164,0.7808206169640001,2.001937501107353
"C=CCNC(=O)c1ncoc1-c1cccc(OC)c1
",2.266,0.837174738004,2.348695097370669
"O=[N+]([O-])c1ccn(CCCCF)n1
",1.541,0.402470162198,2.7218705192395944
"Cn1cc(C[NH+](C)Cc2ncc(-c3cccc(Br)c3)o2)cn1
",2.0525,0.759425534361,3.8351626918423793
"C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(Cc3cccc4ccccc34)CC1)C2=O
",3.4156,0.75482061107,3.5115238964412887
"Cc1cc(NC(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)no1
",3.92576,0.60949527375,2.3123038905645075
"CC(C)[NH+](C)CC1CCN(C(=O)c2ccncc2Cl)CC1
",1.5103,0.923983465312,3.6063023942692993
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2cc(F)ccc2Br)C1
",0.5978,0.583709861716,3.965997774014245
"Cn1cc(C#N)cc1-c1nc(-c2cccnc2Oc2ccccc2)no1
",3.80108,0.542668935596,2.6251068173988834
"COc1ccccc1/C=N/Nc1nc(SCC(N)=O)n[nH]1
",0.8367,0.402340251354,2.4830166973552465
"CC[NH2+][C@H]1CCC[C@@H]1CCN(C)c1cccc(C)c1
",2.5733200000000003,0.832187394393,4.01885529621328
"CCCC(=O)Nc1cccc(C(=O)Nc2cc(C)ccn2)c1
",3.38092,0.8711358665250001,1.8141054911817955
"CCCC1(CCC)CN(c2cncc(C(=O)[O-])c2)C1
",1.8517,0.789063949023,3.1709859257730386
"CCN(CC)C(=O)CCC(=O)Nc1cccc(NC(=O)NC)c1
",2.025,0.721184741744,1.98891339934746
"Brc1ccc(/C=N/N=C/c2ccc(Br)o2)o1
",3.8506,0.6064380413430001,2.9514046626393022
"CN(N)c1ccc(Cc2ccc(Cl)cc2Cl)nn1
",2.6841,0.691852697178,2.582682502914992
"c1ccc(COc2ccccc2C[NH+]2CCC[C@H]2C[NH+]2CCCCC2)nc1
",1.2767,0.781335483285,4.802613511107981
"COCCNC(=O)NCc1nc(C)c(C)o1
",0.7370399999999999,0.73957845887,2.335721202621059
"Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c([N+](=O)[O-])c1
",1.76032,0.344079479754,3.902352432573144
"Cc1nnc(C)n1-n1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O
",1.62594,0.479896563767,2.9166916423113958
"CC(C)NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1
",4.3158,0.649735006532,2.3971547332339758
"COc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)C(C)C
",4.7102,0.400345480527,2.191084741169483
"CCOC(=O)C1CCC([NH+]2CCC[C@H]2[C@@H](C#N)c2ccccc2)CC1
",2.46298,0.836735573548,4.470513147246129
"NC(=O)N1CCC(Nc2cccc(OCc3cccnc3)c2)CC1
",2.6156,0.8822300279180001,2.111162474319688
"CCOC(=O)[C@@H](C)NC(=O)CCc1ccc(Cl)cc1Cl
",2.9938,0.812111539114,2.369565020156952
"Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1C
",3.35632,0.906428621812,1.7572168942925366
"Cc1cnn(Cc2nc(-c3ccc(NC(=O)c4ccco4)cc3)oc2C)c1
",4.04854,0.557679887785,2.341525961838021
"C[C@H]1C[C@H]([NH3+])CN(C(=O)Cn2cncn2)C1
",-1.243,0.7196089091779999,3.9979809818832495
"CC(C)(C#N)Nc1ccccc1C(=O)[O-]
",0.76418,0.7996689542640001,2.983980426496224
"CN(C)C(=O)C1CC[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
",-0.1426,0.819737494493,3.2402372978704106
"Cc1cccn2c(CNc3ccc4[nH]nc(C(N)=O)c4c3)c[nH+]c12
",1.64912,0.536767326794,3.4470990247258038
"Cc1cccc(C)c1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21
",4.75264,0.402031147807,3.175538877016552
"C[C@@H](C(=O)Nc1ccc(NC(=O)CCc2ccccc2Br)cc1)n1cncn1
",3.8116,0.564745788472,2.5823211925050984
"O=C(NCC[C@H](O)c1cccc2ccccc12)c1ccccc1
",3.6933,0.734162067872,2.175363854226143
"O=C(Cc1cccc(F)c1)Nc1cccc(NC(=O)Nc2ccccc2)c1
",4.6509,0.590052022469,1.7089875002995605
"C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](c1ccccc1)c1ccccn1
",3.1057,0.7013381465240001,2.595845332278264
"Cc1ccccc1[C@H]1CC(=O)c2c(C)nc(N3CCN(CCO)CC3)nc2C1
",2.1204400000000003,0.879624352949,2.9224519617358684
"CSc1nc2ncnc(N3CCN(c4ccc(F)cn4)CC3)c2s1
",2.6689,0.661411261489,2.6772446721218865
"CCc1ncc(CN(C)C(=O)N[C@@H](C)c2oc3ccc(F)cc3c2C)s1
",4.801819999999998,0.666055826028,3.171344098844558
"CCCCOc1ccc(-c2nnc(Cn3c(=O)oc4cccnc43)o2)cc1
",3.2667,0.455464668557,2.3887670523930358
"Cc1noc(C)c1[C@@H](C)NC(=O)CC[C@@H]1CCC[NH2+]C1
",1.22224,0.861916653421,4.302705939288992
"CC[NH2+][C@H](c1cc(C)oc1C)C1(CC)CCCC1
",3.4912400000000003,0.8324880430399999,4.150792650757428
"Cc1cc(C(=O)Nc2cc(F)c(F)cc2F)ccc1F
",3.80372,0.6387687591269999,1.8325106671863107
"CC[C@H](C(=O)Nc1cc(OC)ccc1Cl)c1c(C)noc1C
",4.08574,0.866735388143,2.750628735798424
"CO[C@H]1CCC[C@@H](OC(=O)[C@@H]2CC[NH2+][C@@H]2C)C1
",0.459,0.74670451631,4.72192120322889
"Cc1ccc([C@@H](C)N[C@H]2CC(=O)N(C3CC3)C2=O)cc1F
",2.07462,0.8674692568919999,3.0480196087484632
"CCC[C@](C)(CO)NC(=O)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",2.7592,0.703882395772,3.3755723141401326
"COc1ccccc1-c1cccc(-c2ccn(CCN3CCOCC3)n2)c1
",3.5579,0.655227194756,2.1612946156841737
"Cc1cc(CN(C)C(=O)C2(c3cccc(Cl)c3)CCCC2)no1
",4.10682,0.814288228366,2.505508293683892
"Cc1ccc(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1
",4.4222199999999985,0.674024900851,1.9233345328799383
"CC[C@H](C)NC(=O)COc1ccc(I)cc1
",2.5847,0.839385365204,2.2537777700439143
"O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
",3.5419,0.540657970221,2.434521797155968
"CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1
",4.5909,0.69098372801,2.05434312158574
"COc1cc(NC(=O)CN2[C@@H](C)COC[C@H]2C)c(OC)cc1Cl
",2.4049,0.890258616397,3.0851208509373222
"Brc1ccc2[nH]nc(N3CC[NH2+]CC3)c2c1
",0.7088,0.82305362564,3.714773352598741
"CCS[C@H]1CCC[C@@H](NC(=O)N2CCCC[C@H](N3CC[NH+](C)CC3)C2)C1
",1.4451,0.7796682928409999,4.4685162466869945
"Cc1ccc(CNC(=O)[C@H](Sc2nnc(-c3ccco3)n2C)C(C)C)cc1
",3.81662,0.607808689004,2.804868304012441
"COc1ccc2c(c1)=C1CCN3C(=O)CN(Cc4ccco4)C(=O)[C@]3(C)[C@H]1[NH+]=2
",-1.4453,0.748666789887,4.3836504358129655
"COc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(OC)c1OC
",3.4579,0.786583279588,3.1751421731905265
"C[C@]1(C(=O)[O-])COC[C@H]1Nc1ccc2nnnn2n1
",-1.9138,0.72330328071,4.259993757751741
"CC1(C)C[C@]2(C[C@H](c3ccccc3)c3ccc(O)cc3O2)[NH+]=C([S-])N1
",1.7583,0.6884103059029999,4.80745177571109
"Cc1ccc(F)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1
",1.29842,0.932538207611,2.215059005047556
"Cc1cc(C)n([C@H]2CCN(C(=O)c3cccc4ccnn34)C2)n1
",2.23484,0.731074978275,3.179440745991096
"CC(C)[C@@H]1CCCCN1C(=O)c1ncccc1C(F)(F)F
",3.7511,0.8088582185500001,2.8156956792057795
"Cc1ccc(C(=O)N[C@@H](C)c2cccc(N3CCCC3)c2)cn1
",3.4812199999999995,0.919505527724,2.383970815921165
"C[C@@H](C(=O)[O-])c1cc2ccccc2o1
",1.2862,0.722923708627,3.0894380944813187
"OCCC[C@H]1NN[C@H](SCC2[NH+]=c3ccccc3=[NH+]2)N1c1ccccc1
",-2.8435,0.37962124623,4.981448729265312
"O=C(NCCCn1cc[nH+]c1)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
",0.0819,0.442625539417,3.4271118955173017
"Cc1cc(C[C@H](C)Nc2ccc([N+](=O)[O-])c3cccnc23)n[nH]1
",3.21762,0.548237451866,3.0576194119405304
"O=S(=O)(c1ccc(F)cc1Cl)N1CCC[NH2+]CC1
",0.4369,0.8781977601459999,3.2659680413765297
"CCCN1C(=O)[C@@H](CC(=O)NC2CC2)Sc2ncccc21
",1.9676,0.908112266416,2.9454100551064157
"C[C@H](NC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1)c1ccco1
",0.1325,0.737535273501,4.775629482713837
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2F)CC1
",0.2635,0.709583977475,3.8895998150470388
"Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NC(N)=O
",2.12112,0.8460745145399999,2.2885510474878714
"C[C@@H](c1ccc([S@@](C)=O)cc1)[NH+](C)Cc1cccc2c1OC(C)(C)C2
",2.9134,0.883279625909,4.388549016811346
"CC(C)(C)OC(=O)N1CCC[C@H](c2csc(Nc3cc(F)ccn3)n2)C1
",4.5353,0.81224052675,3.082345205272377
"ClC[C@H]1CCCO[C@H]1c1cccnc1
",2.7881,0.698032389868,3.2588199590188016
"NNC(=O)CCC(=O)N/N=C/c1ccc(Br)o1
",0.2623,0.321058060104,2.49750815303532
"Cc1cccc(-n2ncc3c(O)nc(SCC(=O)NCc4ccc(F)cc4)nc32)c1
",3.37712,0.357823613001,2.3602438001800508
"COc1ccc(CCCN(C)C(=O)c2cc3ccccc3oc2=O)cc1OC
",3.515,0.5725389149719999,2.115704915646111
"COc1cc(NC(=O)c2ccco2)c(C(=O)NCc2ccc(C)cc2)cc1OC
",3.78752,0.6172848953419999,1.982541844598149
"COc1cc(NC(=O)CCc2c[nH]c3ccccc23)ncn1
",2.5378,0.756629477572,2.146969751417528
"CC(C)[C@@H](NCC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21)c1ccc(F)cc1
",2.3919,0.8000385907969999,3.1019576843336747
"CCc1c(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)csc1C
",2.07082,0.6843882432889999,4.653864689358623
"CN(C)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
",2.4455,0.833815430975,1.973803454877592
"N#C[C@@H](C(=O)c1ccnc(C2CC2)n1)c1ccc(F)cn1
",2.37818,0.804715049318,3.3160340446761705
"CC(=O)[C@@H](C)Cn1cnc(C2CCC2)cc1=O
",1.7359,0.8030153601700001,3.1355224955692784
"O=C(CS[C@@H]1N=C2N=NC=C2C(=O)N1c1ccc(F)c(Cl)c1)NCc1ccccc1Cl
",4.5605,0.6316194344730001,3.6465366696266512
"Cc1cc(O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1[N+](=O)[O-]
",3.27972,0.576200425503,2.7523618220965176
"O=C(Cc1csc2nc(-c3ccc(Cl)cc3)cn12)Nc1ccccc1F
",5.0365,0.5128178289940001,2.189286104848275
"COc1ncccc1CNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1
",3.0255,0.8368942335449999,2.9243190278135
"CCOC[C@@H]1CCN(C(=O)NCCc2ccc(-n3cccn3)cc2)C1
",2.4828,0.840124232752,2.7211146864426823
"COc1ccc(C)cc1NC(=O)[C@H](C)Oc1cccnc1[N+](=O)[O-]
",2.71282,0.641515487103,2.5437806301541315
"O=C(NCc1ccnc(OCc2ccccc2)c1)[C@H]1CCCO1
",2.4558,0.889443522884,2.5043627533954553
"O=C(CSc1nnnn1-c1ccc(Cl)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.6237,0.480666099469,2.8256484339858883
"COc1ccccc1OCC(=O)N[C@@H](C)Cc1ccccc1C
",3.12982,0.842762342948,2.186447104248222
"COc1ccccc1CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21
",3.4797,0.5338117006040001,1.928125493380611
"CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)C[C@@H](O)c1ccc(Cl)cc1
",2.5797,0.8521622578129999,3.2225003401107344
"OCc1cccc(S[C@@H]2CCO[C@]3(CCOC3)C2)c1
",2.6091,0.920823345433,4.127905619879892
"Cc1c([C@@H](C)[NH2+]Cc2cc(C#N)n(C)c2C)oc2ccccc12
",3.08442,0.795095853197,3.9062952477393456
"COc1ncnc(O[C@H]2CCCC[C@@H]2C)c1N
",2.0249,0.874749627944,3.2970671652985497
"Cn1cc(C(=O)[O-])c(C(F)F)n1
",-0.2788,0.642174218509,3.4021981370902203
"COc1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1OC
",2.3111,0.702091039399,3.373769091341684
"COc1cc(C#N)ccc1O[C@H]1CCO[C@@]2(CCSC2)C1
",3.00038,0.8500813534980001,4.07473879435555
"CCOc1ccc(Br)cc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",4.6579,0.676890447359,2.448223021921482
"O=[N+]([O-])c1cnc(NCCc2c[nH+]c[nH]2)c(Br)c1
",1.5491,0.6520772134139999,3.8044127110597885
"COc1ccccc1[C@H]([NH2+][C@H](C)c1cnn(C(C)C)c1)c1ccccn1
",3.2816,0.69857631719,3.860430020946604
"CC1CCN(C(=O)C[NH2+]C2CC2)CC1
",-0.0293,0.6974830326360001,3.4689196389465766
"CCOc1cccc(N2C(=O)/C(=C\c3ccc(OCC(C)C)cc3)C(=O)NC2=S)c1
",3.9514,0.399980480878,2.3263317250458844
"CS[C@@H](C)c1cccc(NC(=O)NC[C@H](c2ccco2)[NH+](C)C)c1
",2.7109,0.71765421511,3.9926365160358417
"CCNC(=O)c1ccc(Nc2ccc(N)cc2)[nH+]n1
",0.9712,0.722440399466,3.2207027896783633
"COc1ccc(OC)c([C@H]2CCC[NH+]2Cn2nc(-c3ccncc3)n(C)c2=S)c1
",2.4077900000000003,0.630499924197,4.154515667166431
"O=C(c1ccc(OCC(F)F)nc1)N1CC[C@@H](Cc2ccccc2)C1
",3.4303,0.78810002195,2.69421584555754
"CC(C)S(=O)(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
",2.1675,0.85118918007,3.2956253498969104
"O=C([O-])c1ccc2c(=O)n(CCCN3CCOCC3)c(=O)[nH]c2c1
",-1.2244,0.7752870389830001,2.624505428424408
"C#CCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OCC
",4.69118,0.47718484242,2.6722482395602998
"O=[N+]([O-])c1cc2c(c(CN(CC3CC3)CC(F)(F)F)c1)OCOC2
",3.2356,0.575187450443,2.860245391402607
"C[C@H]1CN(C)c2ccccc2CN1C(=O)CS[C@@H]1CCS(=O)(=O)C1
",1.7738,0.819819357332,3.512137778952031
"COC(=O)Nc1ccc(OC(=O)c2ccc(-n3cccc3)nc2)cc1
",3.2698,0.573779387244,2.1632358515612573
"CCCN[C@@H](c1ccnn1C)C1([NH+]2CCCC2)CCCC1
",1.4523,0.840204638484,4.624183765752537
"C[C@]12CC[C@H]3O[C@H](Cc4ccccc4)OC[C@@]3(C)[C@@H]1CC[C@H]1OC(=O)C[C@H]12
",4.1187,0.70699629603,4.309015056252902
"N#CCSCC(=O)Nc1ccc(Oc2cccc(F)c2)cc1
",3.81328,0.797865551795,2.032591489054889
"CCCNc1cc(C[NH+]2CCC(O)CC2)ccc1[N+](=O)[O-]
",0.9563,0.546929693983,3.6632540506798867
"C[C@@]12CCC[C@H]1[C@@H]1CCC3=C[C@H](O)CC[C@]3(C)[C@@H]1CC2
",4.7002,0.606651413769,4.09495680626138
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",1.75152,0.895408710597,2.860863667478849
"CC(=O)Nc1nc(CN2CCN(Cc3[nH+]ccn3C)[C@H](C)C2)cs1
",0.9604,0.885755881983,3.906330218800779
"CCOc1ccccc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1
",2.6288,0.648907916264,1.93028424412768
"O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(-n2cnnn2)cc1
",2.9866,0.7452055904889999,2.049526449474969
"C[C@]1(C(=O)[C@@H]2CCOC3(CCCCC3)C2)CCCO1
",3.2541,0.7568453835850001,4.317841583915857
"O=C1N(Cc2ccccc2F)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
",4.3003,0.631555311275,2.3331193265516603
"O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2c(F)cccc2F)C1)Nc1c(F)cccc1F
",4.9926,0.446374576334,3.143452710469316
"CO[C@@]1(C)C[C@@H](NC(=O)c2scnc2C2CC2)C1(C)C
",2.9539,0.919874831236,4.086870866028918
"CC(C)N(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1F
",4.1919,0.775383008209,2.143996656869417
"O=C(NCCc1ccco1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1
",1.9324,0.792962417546,3.357580835236844
"NC(=O)[C@H](c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1
",4.5518,0.663475693999,2.8746201792520143
"Cc1cc(C)nc(NNS(=O)(=O)c2ccc(Cl)cc2F)n1
",2.1913400000000003,0.842011950853,2.3890565758977558
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",2.5403,0.843705202661,3.2729111846508085
"CCN(Cc1cccc(C)c1)C(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",1.59372,0.828878965978,4.112064350514668
"Cc1cccc(-c2noc(N3CCOCC3)c2CN(C(=O)c2ccc(F)cc2)C(C)C)c1
",4.67652,0.535792024246,2.4874829596402304
"CC(C)(C)NC(=O)CCSc1ccccc1
",3.0835,0.8054023537530001,1.8735082655581223
"O=C(Nc1ccc2nn[nH]c2c1)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1
",3.4593,0.50864243436,2.594094339053901
"CC1CCC(N(C)C(=O)CNc2cccc(C(=O)NCCO)c2)CC1
",1.8577,0.7076907482510001,2.227368379033786
"CC(=O)Nc1ccc([N+](=O)[O-])cc1C
",1.86162,0.580214488636,1.7017221657337185
"COc1ccc(NC(=O)c2nnc([C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)s2)cc1
",2.97214,0.568318704797,2.978558659469142
"Cc1cccc(OCCOc2cccc(C=O)c2)c1
",3.26532,0.577826370389,1.7765205519161285
"Cc1cc(-c2nn3c(CC(C)C)nnc3s2)no1
",2.3477200000000003,0.725867290448,2.81527334454395
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccnc1C
",0.74792,0.710555699507,2.919681339601725
"Cc1cscc1CNc1nc2c(cc1C#N)CCC2
",3.424,0.909342028536,2.8548539784895532
"CC1=N[C@@H](C(=O)N2CC[C@]3(CCC[NH+](CC4CCCCC4)C3)C2)N=C1
",1.3355,0.8334620617649999,5.590553283497416
"CCSc1ccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
",5.33252,0.505004342388,2.319361967739585
"Cc1[nH]ncc1C(=O)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.3766199999999995,0.761039187081,2.4960701166204657
"COc1ccc([C@@H](C)[NH2+]Cc2ccc(F)c(CO)c2)cc1
",2.1512,0.859061989163,3.3435292206866003
"CCC(=O)NCCNc1ccc([N+](=O)[O-])c[nH+]1
",0.34700000000000003,0.434310361443,3.536991950089329
"CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)[C@@H]1c1cccs1
",3.6923,0.750585057818,3.0526139959985787
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",2.3205,0.361380713783,2.141634467739585
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",1.78102,0.911781775858,2.624989626705968
"Cn1cnc(CCNc2ncccc2F)n1
",1.0038,0.848326782734,2.6887551643115426
"O=C(CO)N1CC[NH+](CCn2nc3ccccn3c2=O)CC1
",-2.7846,0.6711511458439999,3.7842859945493936
"CCOC(=O)CNC(=O)c1cnn(-c2ccncc2)c1C
",0.8686200000000001,0.837735679746,2.148649096312221
"Cc1ccccc1CNC(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",3.87452,0.811906565332,2.385301830805167
"Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1
",2.23684,0.854741025384,3.364883404085968
"C=CCc1cc(C(=O)Nc2ccccc2-n2ccnc2)cc(OC)c1OC
",3.8703,0.6265231097330001,2.329933554245613
"CCc1ccc(OCCS(=O)(=O)N2CCCc3ccccc32)cc1
",3.4104,0.789659163203,2.073827452819449
"Cc1nc(N2CCC(C(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12
",3.71332,0.532260249169,2.9394339169254704
"COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1)C(C)C
",2.2430000000000003,0.8491421017980001,2.91545624000368
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",3.26702,0.848312862447,2.3414603685073327
"COc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1
",3.25922,0.7624525383390001,2.1396332141986214
"CCOCCC(=O)NC[C@H]1CCC[C@H](C)C1
",2.3555,0.708026273503,2.8455625203447887
"COc1cccc2c1OC[C@H](CNC(=O)C1(C(N)=O)CC1)C2
",0.628,0.7949589067630001,3.057551774890478
"C[C@H]1CC(=O)Nc2cc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)ccc2S1
",4.9430000000000005,0.512664562793,2.8217823718437245
"O=C([O-])c1cc(NC(=O)c2cccnc2Cl)ccc1O
",1.0564,0.6587812117440001,2.3881692219648643
"Cc1ncsc1CCS(=O)(=O)c1nccn1-c1cccc(F)c1
",2.79272,0.7045829661699999,2.7573847433880343
"CSC[C@@H](CCO)[NH2+][C@H]1CCCc2ccc(Br)cc21
",2.5039,0.830282610503,4.327839911597896
"CC[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1N1CCOCC1
",1.6017,0.7691698382240001,3.3648055920712685
"COc1ccc(F)c(-c2cc(=O)[nH]c(N)n2)c1
",1.1668,0.8284030854150001,2.363026647307004
"CCO[C@H](C)c1nc(C[NH+](C)Cc2ccccc2O)cs1
",2.1611,0.826663728716,4.196850885767608
"COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(C)cc4)cc3c2=O)c(OC)c1
",2.52232,0.514799805796,2.32838534695904
"CC[C@@]1(C)NC(=O)N(CC(=O)Nc2nc3c(C)cccc3s2)C1=O
",2.26372,0.832659496718,2.7828512595247616
"Cc1ccc(OCCC[NH+]2CCC(C(=O)N3CCOCC3)CC2)cc1C
",1.22604,0.784550242721,3.2427199510021225
"CC[C@@H](O)CN1CCN([C@@H](C(=O)OC)c2ccccc2Cl)CC1
",1.9426,0.806643251452,2.9247574237395195
"N#CCOc1cccc(CC(=O)N[C@@H]2C[C@H]2c2ccccc2F)c1
",2.94288,0.880337223929,2.9429057118627284
"C[C@@H](NC(=O)NCc1ccnc(OC2CCC2)c1)[C@H]1COc2ccccc21
",3.3768,0.805145601478,3.3029790600889153
"O[C@@H]1CCC[C@H](OC[C@@H]2CCCO2)C1
",1.4855,0.7570810301530001,3.3365505173995227
"CSc1ccccc1[C@H]([NH3+])Cc1ncccc1C
",2.63762,0.8546433103829999,3.342177320440685
"Cc1ccc(-c2nnc(SCC(=O)N(C3CC3)[C@H](C)C3CC3)n2C)cc1
",3.67212,0.67907402831,2.8557614065368657
"CCS(=O)(=O)c1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1
",3.18532,0.459741984491,2.4519348581071494
"C[C@@H](NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N1CCOCC1
",1.6114,0.910739842576,2.604968042741545
"CCOC(=O)[C@H]1CCCN(C(=O)CSc2ccccc2C)C1
",2.88882,0.6128964850940001,2.450129902051524
"CN1CCO[C@@H](C[NH+]2CCC(C[NH2+]C(C)(C)C)CC2)C1
",-1.0262,0.728179388906,5.28627958059651
"CCc1ccccc1OC1CN(C(=O)Nc2nnc(C(F)(F)F)s2)C1
",3.4144,0.875037941479,2.529934848216776
"C[C@H](c1nc(N)nc(N(C)C)n1)[NH+]1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
",0.8801,0.720380556118,3.9308362324805337
"CCC[NH+](C)[C@H](C)C(=O)Nc1cc(C(=O)OC)ccc1C
",1.03332,0.780987239779,3.6826546434506033
"Cc1cc(NC(=O)NCc2ccc(OCC(C)C)cc2)no1
",3.33952,0.8420417882800001,2.0069801810080983
"O=C(c1ccc(F)cc1F)N1CCN(Cc2nc(-c3ccco3)cs2)CC1
",3.6393,0.665804343353,2.3005324707137618
"C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
",3.3286,0.462302197576,4.3258287882477795
"Cc1cc(Cl)ccc1Nc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-]
",3.24212,0.41752917442,2.4149238056169
"NNC(=O)c1ccc(CNc2cccc(C(F)(F)F)c2)o1
",2.514,0.459579904329,2.1951396416523288
"Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H]3CCC[C@H](C)C3)cc2)cc1
",4.10432,0.781563742146,2.6105418286968263
"CC[NH+]1CCN(c2ccc(NC(=O)c3cc4c(F)cccc4s3)c(C)c2)CC1
",3.3259199999999995,0.6946782817389999,3.2024886985088177
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)COc1ccc(Br)cc1Cl
",4.4030000000000005,0.55668923862,2.5534217562501045
"O=C(Nn1cnc2ccccc2c1=O)[C@@H]1SCCc2ccccc21
",2.4972,0.77941346338,3.10642202875553
"CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc[nH+]c1N1CCOCC1
",1.9772,0.56856866888,3.1761236796305847
"O=C(NCc1ccc(-n2cncn2)cc1)c1cccc2[nH]ccc12
",2.6786,0.604960335815,2.1275560975978203
"Nc1ccc2c(c1)CC[C@H]2NC(=O)c1cccc(F)c1F
",2.9643,0.826715447868,2.5876348269447487
"C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc2ncccc2c1)c1ccco1
",0.7683,0.601152663926,3.4720762194266785
"CC(C)c1n[nH]c(=S)n1CCNC(=O)Cn1ccccc1=O
",1.04219,0.7894117812639999,2.5555394984225703
"Cc1cccc([C@@H](NC(=O)Nc2ncnn2C)C(C)(C)C)c1
",3.03242,0.904869081886,3.0742087357984227
"CC[NH+]1CCN([C@H]2CCN(C(=O)Nc3nnc(Cc4cccc(OC)c4)s3)C2)CC1
",0.9641,0.7232066047769999,3.7795537614824832
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",2.2919400000000003,0.8891718339470001,4.5609268357217685
"C=CCNC(=O)c1ccccc1NC(=O)/C=C/c1cnn(C)c1
",1.9878,0.635942775401,2.3126462818495717
"CCC[NH2+][C@H](C)c1cc(F)ccc1OC(C)(C)CC
",3.4275,0.7886609191349999,3.8675357248511153
"N#Cc1ccc(Cl)cc1NCc1cccc2cccnc12
",4.3719800000000015,0.7467831106739999,2.0898352976074523
"CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)N(C)C)CC1
",1.8091,0.820107272657,2.206983268323599
"CC(=O)Oc1ccc(/C(C)=N\NC(=O)c2cc(C)oc2C)cc1
",2.97574,0.402994098799,2.2079287839628456
"C[C@H]1CN(C(=O)c2ncccc2OCC(F)(F)F)C[C@@H](C)O1
",2.2721,0.859520199656,3.19118047910629
"N#C/C(C(=O)N1CCCC1)=C(/[O-])c1ccc2[nH]c3c(c2c1)CCCC3
",2.26408,0.520473898942,2.9924108515612584
"C[C@H](CCO)Sc1ccc(C[NH2+]C(C)(C)C)cc1
",2.4115,0.777598894202,3.729050051071399
"COc1ccc2oc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C(C)C)c(C)c2c1
",5.50402,0.3828822344740001,2.4940888494909905
"CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCCOc1c(C)cccc1C
",5.19574,0.488827814754,2.76807871367544
"CCOC(=O)c1nc([C@@H]2CC[NH2+][C@H]2C)n[n-]1
",-0.9503,0.70234079827,5.658614828037097
"CC(C)CC[C@@H](O)[C@H]1CCO[C@]2(CCSC2)C1
",3.0858,0.8297614717790001,4.6159882945986315
"Cc1nc(-c2ccccc2)sc1CNC(=O)N[C@@H]1C=C[C@H](CO)C1
",2.85472,0.725593831825,3.4157739392874773
"CC(C)N(C)C(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
",2.8447,0.787617556016,2.8769665090777767
"O=C(C[NH+]1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)NCc1ccccc1Cl
",1.0894,0.674084650046,3.8901211108131837
"Cc1nc(NC(=O)[C@H](C)n2cncn2)sc1Cc1ccccc1Cl
",3.48692,0.73786583557,2.8874813500224983
"C[C@H](CNC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F)c1ccccc1
",2.48,0.835887425148,3.2216492178246816
"Cc1oc2ncnc(OCC(=O)NCc3ccc(N(C)C)cc3)c2c1C
",2.6008400000000003,0.730806921503,2.4316216917818902
"Cc1nccn1-c1ncc(NC(=O)Nc2ccccc2Cl)cn1
",3.26812,0.759608276111,2.2765565561906183
"Cc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1
",3.18142,0.379625762863,1.9276266538900548
"O=C(C1CCCC1)N1CCN(CCn2cc([N+](=O)[O-])cn2)CC1
",1.1257,0.60702967451,2.283657954792014
"Cc1ccc(/C=C/C(=O)N2C[C@@H](C)C[C@@H](C)C2)o1
",3.1057200000000003,0.7427802571500001,3.0844633171422164
"O=C(COc1ccc2cc(Br)ccc2c1)NNC(=O)[C@@H]1CCCO1
",2.3075,0.783420698774,2.618741226079946
"CC(=O)NC1(c2ccc(F)cc2)CC[NH+](Cc2c[nH]nc2C(C)(C)C)CC1
",2.0566,0.771700760067,3.943178884914945
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",4.04282,0.579138827406,2.656874956339939
"COc1ccc(Br)cc1CNC(=O)Cn1ncn2nc(-c3cccs3)cc2c1=O
",2.707,0.462223309875,2.5741279428372583
"Cc1cccc(NC(=O)c2oc3ccccc3c2COC(C)C)n1
",4.31352,0.7276989690700001,2.2863110845330037
"CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(NC(=O)CC)c2)cc1
",4.39412,0.695248430326,1.9141700584836805
"C[C@H]1CCC[C@@](CNC(=O)C[C@H](O)c2cccc(F)c2)([NH+](C)C)C1
",1.4588,0.7434359865379999,4.249846638136427
"C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(Cl)cc1
",2.8293,0.8893947314339999,2.211074783674645
"Cc1ccc(S(=O)(=O)/N=C(\N)N2CCN(c3ccccc3F)CC2)cc1C
",2.2681400000000003,0.643810720554,2.3061056541457123
"Cc1ccc(-c2noc(C[S@](=O)CC(=O)N[C@@H](C)C(C)C)n2)cc1F
",2.5935200000000003,0.8108245661839999,3.3361854169197045
"COc1ccc(NC(=O)C(=O)NCCCc2c(C)noc2C)c(C)c1
",2.29596,0.619869533658,2.161715450223465
"CCN(CC(C)(C)O)C(=O)CCc1cc(Br)cs1
",3.0626,0.8583910036910001,2.7245192721457605
"Cn1ncnc1CC[NH2+]CC1=Cc2cc(Cl)cc(Cl)c2OC1
",1.7038,0.850002619859,3.8154090714724713
"COc1ccc([C@H]2C[C@H]3C(=O)N=N[C@H](SC)N3N2)cc1OC
",1.9628,0.918179473164,4.177479126817038
"C[C@H](NC(=O)C1CCC1)C(=O)N1CCOC[C@@H]1C1CC1
",0.9286,0.845530519648,3.0944028473808998
"Cc1occc1CN(C)Cc1cnc(N2CCOCC2)nc1
",1.84662,0.845503176891,2.4876154244944484
"CCc1nc2cc(NC(=O)N3CCC[C@@H]3CN3CCOCC3)ccc2o1
",2.7187,0.905550515665,2.865524868075328
"CCC[C@H](Cn1c(C)cc(=O)cc1C)C(=O)[O-]
",0.63134,0.766836948847,3.5958834989137607
"CO/N=C\[C@H]1CCN(c2ncccn2)C1=O
",0.4617,0.559310062426,3.5769040546288937
"CC(C)OC(=O)N1CCC(Nc2ncccn2)CC1
",1.8979,0.90826467565,2.223938687114261
"O=C(CCn1ccc2cc(Br)ccc21)/N=C1\N=N[C@H]([C@H]2CCCO2)S1
",4.3806,0.7047694427779999,4.077657694239484
"COc1ccccc1[C@H](NC(=O)c1cnn(-c2ccccc2)c1)c1noc(C)n1
",3.09172,0.537734067412,2.9214234869460785
"COC(=O)CCC(=O)Nc1c(C(C)C)cccc1C(C)C
",3.8251,0.7853339300900001,1.9865776863662357
"COC[C@H](O)CC[NH2+][C@@H]1CCc2ccc(OC)cc2C1
",0.5133,0.7804600837360001,4.035734698687486
"O=C(c1ccc(OCC2CC2)cc1)N1CC(O)C1
",1.2921,0.8818985987379999,1.8808071182996076
"COC(=O)C(C)(C)NC(=O)c1cccc(OC)c1F
",1.5157,0.84957221866,2.188555405062978
"Oc1ccc2c(c1)Cc1cc3ccccc3nc1-2
",3.5116,0.492382127226,2.1071895914490995
"COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-]
",-0.6076,0.648362363103,3.5375898331049616
"O=C(CCC1CC[NH+](Cc2ccon2)CC1)NC[C@@H]1CCCO1
",0.5449,0.783977630467,4.1680392239836905
"CCC(C)(CC)[NH2+]CC(=O)Nc1cccc(F)c1
",1.9063,0.803771655623,3.16077649349584
"Cn1c(=O)c2c(ncn2CC(=O)N(Cc2c(F)cccc2Cl)C2CC2)n(C)c1=O
",1.4174,0.632393360793,2.572635126000291
"CC(C)C[C@@H](C)CC(=O)Nc1n[n-]c(C(F)(F)F)n1
",2.4634,0.8966719417810001,4.150073552905416
"CCn1c(C[C@H](N)c2cnccn2)nc2ccccc21
",2.0887,0.78875500512,2.816065285408939
"C[C@H]1C[NH+](CC(=O)Cc2ccc(F)cc2)C[C@@H]1C
",1.108,0.8601756483840001,4.217937163296063
"C[NH+](C)CCCNC(=O)C1CCN(c2ccccc2F)CC1
",0.6929,0.772320182346,2.806678195896435
"CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2C1
",2.945,0.583573209651,2.2692862428875142
"COc1cccc(NC(=O)CCc2c(C)noc2C)c1
",2.87134,0.903164137545,1.870426509677152
"C[C@H]1C[C@H]1C(=O)N1CCN([C@@H](C)C(=O)Nc2nc3ccccc3s2)CC1
",2.4235,0.895154133756,3.0449698778777208
"COC(=O)C(C)(C)C[NH+](C)[C@@H]1CCC[C@H](C)C1
",1.279,0.761599822734,4.673740415986966
"Cc1cc2c(cc1C)O[C@H](C(=O)N1CCC[C@H](CCC(N)=O)C1)C2
",2.11104,0.922408813273,3.14332790524365
"CCN(Cc1ccc(OC)cc1)C(=O)NCc1ccc(C#N)cc1
",3.2985800000000003,0.871445791559,1.9175004510488431
"Cc1c([C@@H]2[C@H]([NH3+])CCCCN2C)cnn1C
",0.49582,0.768543159849,4.061491191673459
"COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1OC
",2.7932,0.649381508123,1.8045698210507568
"CC1(C)C(NS(=O)(=O)c2c(N)cc(Cl)cc2Cl)C1(C)C
",3.2885,0.8173590599989999,2.7784945646222075
"CSc1ccc(C(=O)N2CCc3cc(F)ccc3C2)cc1
",3.7461,0.764691370338,1.9699936204321704
"CCc1noc([C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)n1
",1.8768,0.8624507322589999,2.9019108117462338
"CC(C)C[C@@H](C[NH2+]Cc1ccc(Cl)o1)N1CCOCC1
",1.7433,0.8403915359209999,3.9611500403998647
"COCC[C@@H](C)C(=O)N(c1ccc(C#N)cc1)C1CC1
",2.72628,0.795822335361,2.900291873303804
"CO[C@H](C)c1nc(Cn2cc(Br)c(C(C)C)n2)cs1
",3.9812,0.794939850977,3.4845070440296744
"Cn1c(CNc2c3c(nc4nncn24)CCC3)nc2ccccc21
",2.1118,0.628420905384,2.8236997595696494
"Cc1ccc([C@H](CNC(=O)c2cccc(Cl)c2)[NH+]2CCCCC2)cc1
",3.18832,0.833787916506,3.547158153249848
"COc1ccccc1NCC(=O)N(C)Cc1ccc(N(C)C)cc1
",2.8317,0.843388995719,1.9365648361369767
"CN(CC(=O)Nc1ccccc1Cl)C(=O)C[NH+]1CCC[C@H]2CCC[C@@H]21
",1.5843,0.840632170132,4.1803169663143835
"COc1ccc(NC(=O)CS[C@@H]2N=C3N=NC=C3C(=O)N2c2cccc(Cl)c2C)c(OC)c1
",4.41592,0.5980110161600001,3.612694984803831
"CC(=O)C1=NN(c2ccccc2Cl)[C@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12
",3.28004,0.735032187865,3.2204721391096687
"Cc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C[C@@H]1CCCO1
",3.23602,0.577680973164,3.035100180580627
"Cc1cc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)c2ncccc2c1
",3.62712,0.7510662754240001,2.3050555476368384
"[NH3+]C[C@H](Cc1cccc(F)c1)C[C@H]1COc2ccccc21
",2.7926,0.895770319463,3.5828818772823454
"CC1(C)CC(=O)C(/C=N/Cc2ccc(C(=O)O)cc2)=C([O-])C1
",1.9591,0.8653744416339999,3.04512028026368
"O=[N+]([O-])c1cc(Cl)ccc1NC(=S)NC[C@@H]1CCCO1
",2.7136,0.502885902595,2.6367216135635427
"O=C1CN(C(=O)COC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)CCN1
",1.5432,0.761798543055,2.6780561237813423
"COc1cccc(N2C[C@H](C(=O)Nc3cccc(-c4c[nH+]c5n4CCC5)c3)CC2=O)c1
",2.9156,0.6874949020450001,3.456454466829449
"CCOc1nn(C[NH+]2CCC[C@H](CNC(C)=O)C2)c(=S)s1
",0.46129,0.7592198143109999,4.816301993981427
"Fc1ccc(C[NH+]2CCC(Cn3cc[nH+]c3-c3ccccc3)CC2)cc1
",2.6034,0.728529475512,4.015637481471654
"COc1ccccc1CN1CCC[C@H](c2[nH+]ccn2CC2CC2)C1
",3.1004,0.806450844361,3.5343987320522343
"COc1cccc2sc(NC(=O)c3ccc([S@](C)=O)cc3)nc12
",3.2946,0.773387859491,2.632908879396151
"COCCN(CC(F)(F)F)C(=O)c1sc2ccccc2c1C
",3.86062,0.805940568541,2.3565002802636794
"C[C@H]1OCC[C@@H]1C(=O)N1CCCc2c(C(N)=O)cccc21
",1.4897,0.904511274717,3.3264229848549616
"Cc1nc(-c2cc3c(s2)CCN(C(=O)c2cccnc2C)C3)cs1
",4.08194,0.6698414513050001,2.5575839745585807
"CCC[C@@H]1CCC[C@](O)(C2(C#N)CCC2)CC1
",3.79178,0.7334427497730001,3.750048875609515
"O=C(N[C@@H]1CC=CCC1)N[C@@H](Cn1cncn1)c1ccccc1
",2.4273,0.83301880119,3.244767618875266
"Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c([N+](=O)[O-])c1
",3.76292,0.212001964193,2.3121799361371185
"CC1(C)C(CNC(=O)[C@@H]2CCCC[C@H]2C[NH3+])C1(C)C
",1.8331,0.807422434924,4.0384282192902035
"C=CCN(Cc1ccccn1)C(=O)[C@H](C)Oc1cc(C)ccc1C
",3.68054,0.709815536592,2.732906942647608
"CN(Cc1nnc(C2CC2)n1C)C(=O)Nc1cccc2cccnc12
",2.9046,0.788023071239,2.425659036826696
"NC(=O)COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1
",2.9609,0.800763069851,2.026875896810127
"CC(C)n1cc(C(=O)Nc2ccc3cc[nH]c3c2)c2ccccc2c1=O
",4.316,0.556605724489,2.277848824182996
"Cc1ccc2c(cnn2CCC(=O)NC2CCSCC2)c1
",2.74662,0.939507786742,2.452795196724729
"O=C(CCC(=O)c1ccc(Cl)s1)NCCc1ccccn1
",3.1183,0.786368958171,2.1184774665860164
"CCOc1ccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2cccc(CC)c2)cc1
",3.787,0.482327942882,2.3378535739567616
"C[C@@H](Cc1cccs1)[NH2+]C[C@@H]1CSc2ccccc21
",3.132,0.882894114515,4.110905021488007
"Cc1nc2c(C)cccn2c1C(=O)N(Cc1ccccn1)C[C@@H]1CCCO1
",3.16754,0.687816263767,2.9712035889703987
"COc1ccc2nc(OC3CCN(C(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)CC3)sc2c1
",3.7278,0.574342984239,2.8472588579803086
"Cc1ccc(CCNC(=O)c2c(C)nn(CCCl)c2C)c(C)c1
",3.3280800000000004,0.8092825780940001,2.279258454292515
"CC(C)C[C@@H](C[NH3+])C(=O)NCCc1nncn1C
",-0.622,0.70812483288,3.591984430977208
"COc1ccc2[nH]cc(CCNC(=O)N(C3CC3)[C@@H](C)c3ccco3)c2c1
",4.2472,0.629366070488,2.972433028761377
"COCCO[C@@H](C)C(=O)N(CC#N)C1CCCC1
",1.33268,0.513357000495,3.006751419988197
"COc1ccc([C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)c3ccccc3C(=O)N2C)cc1
",4.0612,0.654932395119,2.8430007905568946
"C[C@@H]1C[C@H]([C@@H](C)[NH3+])CC(C)(C)C1
",2.0792,0.626500598553,4.423238522105115
"COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1oc2ccccc2c1C
",3.45352,0.383985683071,2.1286501482129587
"C[C@@H](Cn1cccn1)OC(=O)C1CCCC1
",2.005,0.735538411268,2.830731813826219
"CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1
",3.8161,0.902229147212,2.464664607941053
"O=C(NCc1noc(Cc2ccccc2)n1)c1cnc(-c2cccnc2)nc1
",2.4424,0.55364606562,2.324461668851725
"Cc1cc(S(=O)(=O)NCC2CCN(C(=O)NC(C)(C)C)CC2)ccc1F
",2.63252,0.833549874376,2.2987464125405843
"Cc1c(NC(=O)c2ccon2)cccc1C(=O)N1CCc2sccc2C1
",3.4953199999999995,0.751568379692,2.4545488740790447
"C[C@@H](CO)[NH2+][C@@H](c1cccs1)C1CC1
",1.1434,0.764023807007,4.4460401928187725
"COC(=O)N[C@@H](C(=O)NNc1cccnc1Cl)C(C)C
",1.5587,0.571917428026,2.7677316868236153
"CC(C)c1nc(COc2ccc(F)cc2Br)cs1
",4.7471,0.771539046052,2.169228041376531
"CC(C)C[C@@H]1COCCN1C(=O)NC1CC[NH+](CC(C)C)CC1
",1.1462,0.806086704333,4.262558949662424
"CCN(Cc1cccc(NC(=O)c2c(C)nsc2NC)c1)C(C)=O
",3.11392,0.831813628282,2.4313586781158922
"O=C(c1ccccc1O)N1CCC[C@@H](C(=O)N2CCOCC2)C1
",1.1032,0.898103389861,2.451926060676408
"CC(C)c1cccc(C(C)C)c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
",5.7473,0.534404742319,2.0701088710790536
"O=C([O-])c1ccc(S(=O)(=O)NCc2ccn[nH]2)c(F)c1
",-0.6092,0.795915972079,2.870158872314514
"CC[C@@H](C)N1C(=O)c2ccccc2N[C@@]1(C)c1ccccc1OCC(C)C
",5.2605,0.730726904287,3.2719560068344773
"O[C@H](C[C@H]1COCCN1Cc1ccc(Cl)c(F)c1)c1ccccc1
",3.8036,0.8636009879700001,2.995902367381122
"COc1ccc(CNC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)cc1
",4.54162,0.441811057882,2.79581136593456
"CNC(=O)Nc1cccc(NC(=O)C[C@@H](C)CCc2ccccc2)c1
",4.0354,0.6867187595819999,2.352302302762308
"Cc1nc(C(=O)NCCOc2ccccc2)nn1-c1ccc(F)cc1
",2.52362,0.699205038794,2.028583928484334
"CN1CCO[C@@H](C(=O)NC[C@@](C)(O)c2ccc(F)cc2)C1
",0.48,0.8656226456559999,3.2168719890360533
"CC[C@H](CCO)CNC(=O)Cc1ccc(F)cc1F
",2.0321,0.8007568875900001,2.6275153280533434
"CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)NC1CCCC1
",2.6912,0.897829483192,3.2315141226713378
"COc1cccc(C[C@H](C(=O)Nc2ccccc2C)c2nnn[n-]2)c1OC
",2.11942,0.685994091364,3.437870591198938
"CCOc1ccc(N(CCC#N)C(=O)c2cc(C#N)cs2)cc1
",3.57896,0.7930853961740001,2.5348280569975032
"CS[C@H]1CC[C@H](NC(=O)C2(O)Cc3ccccc3C2)C1
",1.9166,0.8996219745749999,3.56856303876846
"CCC(C)(C)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
",3.2477,0.874905763903,2.034143281524715
"C[C@@H](CNC(=O)[C@H](C)Sc1ccccn1)Sc1ccccc1
",3.8592,0.756990573472,2.959420918666728
"COCCOC(=O)C1=C(C)N[C@H]2CC=CC(=O)[C@@H]2[C@@H]1c1ccc(Cl)cc1
",3.0042,0.626135028532,3.7646493299325146
"COc1cccc(C[NH2+]Cc2c(C)nn(-c3ccccc3)c2Cl)c1
",3.10632,0.7381825450280001,2.838141165194031
"CCOC(=O)[C@H](C)c1nc2ccccc2n1C(C)C
",3.2838,0.7788539109929999,2.701911777757486
"CN(C(=O)C1(c2ccccc2F)CC1)C1CCS(=O)CC1
",2.2268,0.86066282468,2.9819783684427796
"Cc1cccc(NC(=O)c2c[nH]nc2-c2ccccc2F)c1
",3.77652,0.74932949205,2.240718961582361
"Cc1[nH+]ccn1[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1
",1.7248,0.865732404075,3.5246087846083745
"C[C@@H](O)C[C@@H]1CCCCN1C(=O)CC1CCCCC1
",3.1088,0.839088180169,3.000319398777384
"CC[C@@H]1CCCN(C(=O)NCc2ccc([N+](=O)[O-])cc2)C1
",2.9264,0.678201567451,2.428922701781776
"COc1ccccc1[C@@H]1C[C@H]1C(=O)NCCc1nnc(-c2ccccc2)o1
",3.2076,0.686881690871,2.8506884002132487
"CC(=O)Nc1cccc(NC(=O)[C@@H](C)Nc2cccc(C)c2)c1
",3.39252,0.776803369745,2.2100808246624237
"Cc1csc(COc2ccccc2C)n1
",3.33894,0.775036339764,1.8496680025248475
"O=C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCCC1
",3.0465,0.800842535684,1.9739397506293788
"Cc1nc(-c2ccccc2F)sc1CNC(=O)[C@@H](C)n1nc(-c2ccco2)ccc1=O
",3.95172,0.475497554743,3.053686844451825
"CCOc1ncccc1CNC(=O)c1csc(-c2ccsc2)n1
",3.5953,0.722791944207,2.3500401174055217
"CC(C)N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",5.52,0.615866409119,2.7905321540435613
"Cc1cccc(-c2cccc(C(=O)[O-])c2)c1
",2.02552,0.7657608390449999,2.095213090732948
"O=S1(=O)C[C@H](O)[C@@H](NC[C@@H](c2cccs2)[NH+]2CCCC2)C1
",-0.7846,0.69206123027,4.999665916117041
"CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H]1CCCN1C(=O)c1ccccc1Cl
",4.7986,0.462865364947,2.7389850328477587
"C[C@H](Cc1cccs1)N(C)CC[NH2+]C1CCCCCC1
",2.8971,0.7605400784190001,3.8692944631277726
"Cc1ccc(OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c(S(=O)(=O)N(C)C)c1
",1.24932,0.689192586539,2.9037682203048885
"CCCNC(=O)[C@H](C)[S@@](=O)Cc1coc(-c2ccccc2)n1
",2.505,0.849531656243,3.248828717319688
"O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H]1c1nc(C2CC2)no1
",2.4505,0.852914540275,3.2361245014049214
"COc1ccc(C)cc1C[NH2+]C[C@H](O)C[NH+]1CCCC1
",-0.89338,0.6359296536860001,4.871187287363428
"Cc1c(C(=O)Cn2cnc(C#N)n2)sc2ccccc12
",2.5558,0.6906406412989999,2.6108315848651227
"Cc1c(Cl)ccc(OCCC[NH+]2CCC(C)CC2)c1C
",3.04054,0.815459273039,3.581546564622206
"O=C(NC1CC1)N[C@@H](CCO)C1CCCCC1
",1.7793,0.6906691189740001,2.782648498913762
"CCc1ccc(C[NH+](C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1
",0.7806,0.812134398885,3.726059398444728
"O=C(NCCOCC(F)(F)F)N1CCC[C@@H](O)C1
",0.7316,0.753013220994,2.8158764246977728
"O=C(NC(C1CC1)C1CC1)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",1.173,0.7559878215989999,3.5890733152959977
"CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3F)C(=S)N=C2[O-])cc1
",3.1458,0.567669949246,2.8422294381537867
"CCCc1c(/C([O-])=N/S(=O)(=O)c2ccc(F)cc2)[nH]c(C)c1C(C)=O
",2.11312,0.482868272526,2.888154106440707
"CCCc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)c4nc5ccccc5[nH]4)cc3)nc2s1
",4.62298,0.333662918607,2.7753573161992406
"CC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
",3.0555,0.793009309848,1.9456933766448703
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)CCc3ccccc3)C2=O)cc1
",2.89952,0.7043674101090001,2.80079520583392
"COc1ccc(C2=CC[NH+](Cc3nc(C4CC4)no3)CC2)cc1
",1.8278,0.921212902254,3.906980386947152
"Cc1cc(CNC(=O)CN2CCN(c3nccs3)CC2)ccc1F
",2.02902,0.902561924323,2.1423518675351687
"C[C@@H]1CCC[NH+](C[C@@H](O)COc2ccc3c(c2)OCO3)C1
",0.4698,0.845880808445,4.373548627340243
"CSCC[C@H]1NC(=S)N(CCCn2cnc3ccccc32)C1=O
",2.2648,0.779712538619,3.078869417319765
"Cc1ccc(N2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1
",1.97462,0.865669832925,1.9863919762919016
"O=c1ccnc([C@@H]2CSCCS2)[nH]1
",1.291,0.773676718126,3.8306569909686696
"CCC[C@@H](CCO)CNC(=O)[C@@H]1CCCC[NH+]1C
",-0.0315,0.6173673349800001,4.728351721676786
"Cc1c(Cl)cccc1NC(=O)C[C@@](C)(C(=O)[O-])c1ccccc1
",2.68482,0.912148000641,2.816937349387697
"COc1ccccc1-c1nc2c3c(C)c(C)n(Cc4cccnc4)c3ncn2n1
",3.81474,0.456666028066,2.5103786577849623
"N#Cc1ccc(N2CCC(Nc3ncnc4nc(N)ccc34)CC2)cc1
",2.55958,0.749949485359,2.4730651169940248
"Cc1ccccc1-n1nc2c(c1NC(=O)c1ccccc1F)C[S@@](=O)C2
",3.33442,0.756133754125,2.950500959551418
"C[C@H]1CN(C(=O)C(=O)Nc2ccc(Cl)cc2Cl)C[C@H](C)O1
",2.5677,0.803105436689,2.9172511876958307
"CC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1
",4.3385,0.689621151945,1.9207013127398616
"C[C@H]([NH2+]Cc1ccon1)c1ccc(F)cc1
",1.6383,0.8596375370799999,3.831047198441605
"O=C(COc1ccccc1F)N1CCCSC[C@@H]1C[NH+]1CCCCC1
",1.6074,0.866080656482,3.922790134282513
"C[NH+](C)[C@@H](CNC(=O)CCc1ccc(Cl)s1)c1ccc(Cl)cc1
",2.9895,0.762115959343,3.5040666419701165
"CC(C)NC(=O)N1CCC[C@@H](C(=O)NCc2ccccc2)C1
",2.1328,0.898212435912,2.2736115397686483
"C[C@H](CO[C@@H]1CCOC1)Nc1cc(-n2cccn2)nc(N)n1
",0.8504,0.8284460254549999,3.5882172098755207
"CCCN1C(=O)[C@H]2CCCCN2C(=O)[C@H]1C(C)C
",1.6443,0.7724102411210001,3.1922903815064245
"Cc1ccc(Sc2c(C(=O)NCc3cccnc3)[nH]c3ccccc23)cc1
",4.95252,0.498104561286,2.213574647329745
"O=C(NCCc1cccs1)C(=O)Nc1c(F)cccc1F
",2.3237,0.8527504811750001,2.0895307130006167
"C[C@H]1C[C@H](N2CCOC[C@@H]2C(=O)[O-])CS1
",-0.6689,0.65689069378,4.6341051947085665
"Cc1c([C@@H](C)[NH2+]CCN2CCCS2(=O)=O)oc2ccccc12
",1.40112,0.913782194646,3.9590189839373795
"CCC([NH3+])(CC)C(=O)N[C@H](C)c1sc(C)nc1C
",1.73784,0.861838085926,3.879920460904727
"CCOC(=O)c1c(NC(=O)c2cccc(NC(C)=O)c2)sc(C)c1C
",3.75234,0.772253634586,1.975309154728679
"C[NH+](Cc1ccccc1)CC1CCN(Cc2cnc(C3CC3)s2)CC1
",2.9474,0.8156134438220001,3.641441978328878
"CCCN(CC(=O)NC)C(=O)[C@@H](C)CSC
",0.9701,0.738515269147,2.990488908905053
"CC1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CC1
",0.561,0.673300906735,3.263380280957628
"CC(C)(C)OC(=O)N1CC[C@@H](N2CCO[C@H](c3ccccc3F)C2)C1
",3.2084,0.808943691383,3.0975435229313417
"COc1ccccc1-c1cc(Cn2cnc3ccccc32)on1
",3.7482,0.559294358623,2.137960134964784
"CC(C)(C)NC(=O)NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O
",0.3441,0.5814836890089999,2.4318811212977103
"COCC[C@H](C)NC(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1
",2.7091,0.8080899075579999,3.1877977491320784
"COc1ccc(NC(=O)NC[C@H](O)C2CCCCC2)c(OC)c1
",2.7665,0.7479487364390001,2.5008378734789907
"COC(=O)CCn1c(=O)oc2ccccc21
",1.1576,0.738625595809,1.9715823215021773
"CC[C@@H](C(=O)NCCn1nc(-c2ccccn2)n(C)c1=O)c1ccccc1
",1.9538,0.697705198067,2.8142218399501875
"O=C(NCCCn1ccnc1)Nc1c[nH]c2ccccc12
",2.5762,0.6280190863139999,2.2389480869334104
"COc1ccc2[nH]c3c(c2c1)CN(Cc1c[nH]nc1-c1cc2ccccc2o1)CC3
",4.8711,0.4334128694080001,2.825700134726091
"Cn1c(=O)[nH]cc(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)c1=O
",0.4941,0.881896723234,2.30483834088621
"CC1CC(NC(=O)c2oc3ccccc3c2CS(C)(=O)=O)C1
",2.5057,0.937309292857,2.406616434109834
"C[C@H](Cc1ccsc1)N(C)C(=O)c1cnc([C@@H]2CCCO2)s1
",3.7593,0.810283247545,3.6202780615238708
"COc1cccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1OC
",4.4174,0.6684201473260001,2.24625472023289
"Cc1cccc(OCC(=O)NCCn2c(-c3ccc(F)cc3)nc3cccnc32)c1
",3.74102,0.494818131913,2.170221512844291
"O=C1N(Cc2ccc(F)cc2)C[C@H]2C[NH2+]CCN12
",0.0089,0.8114409449719999,3.8076477868521024
"Cn1c(CC2CC[NH2+]CC2)nc2c(F)cccc21
",1.2283,0.862163083677,3.5694923490688377
"O=C1C[C@@H](c2ccc(O)cc2)c2cnn(-c3cccc(Cl)c3)c2N1
",3.7054,0.7267789289669999,2.974023500327437
"CCc1cccc(S(=O)(=O)Oc2cccc(NC(C)=O)c2)c1
",2.9751,0.851556663768,1.9294323105284972
"CC(C)n1cnnc1[S@@](=O)Cc1ccc(Cl)cc1Cl
",3.4736,0.848114126938,3.28624343456222
"COc1ccc(C(=O)N2CCC[NH+](CC(=O)N(C)C)CC2)cn1
",-1.0908,0.80524569479,3.8605726515855
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@H](CO)c1ccco1
",2.5501,0.8582959908660001,2.8570336758588724
"CNC(=O)CN1CCN(CC(=O)Nc2cc(C)on2)CC1
",-0.7148800000000001,0.778285229868,2.107324194095794
"Cc1cc(Cl)ccc1NC(=O)C(=O)NCc1ccccc1C[NH+](C)C
",1.54782,0.7148939702179999,2.775136186009417
"CC(C)(C)OC(=O)N1C[C@@H](c2cccc(Cl)c2)CC[C@H]1C(=O)[O-]
",2.573,0.828734116242,3.3131905425360473
"C#CCN1CCN(C(=O)CNc2cccc(C(=O)NCCO)c2C)CC1
",-0.09358,0.611480968471,2.357235601160184
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccccc1Br
",2.8126,0.900601102561,2.9882055972678643
"COc1ccc(C=O)c(OCC(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)c1
",2.6701,0.758306738791,2.988705441399912
"C=CCN(CC(=O)[O-])C(=O)C1C[NH2+]C1
",-3.0559,0.49499117974,4.456597841409393
"CCOC(=O)c1cccc(N2CCSC3(CCCCC3)C2)n1
",3.5144,0.7790687677320001,3.2700035915676544
"COC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
",1.54682,0.8486580501350001,2.712429366468992
"CC[C@@H]1C[C@@]1([NH3+])c1ccc(Cl)cn1
",1.6021,0.775822341772,4.273430718082205
"O=C1Cc2cc(NC(=O)c3ccccc3C(=O)c3ccccc3)ccc2N1
",3.6645,0.681827615067,1.9792963760392048
"COC(=O)CN1CCN(c2cccc(C)c2C)CC1
",1.59844,0.781499840073,1.832417593742225
"O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(OC(F)F)c(Cl)c1
",4.0062,0.549382103204,2.1481131297670193
"CCCn1c(CNc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
",3.9621,0.6222230835620001,2.181577038761098
"Cc1ccc(CCC(=O)N2CCN(Cc3cc(C)on3)CC2)cc1
",2.5684400000000003,0.8448978861740001,2.014282971214099
"CCc1nc(C(=O)NCc2cccc(C(F)(F)F)c2)n[nH]1
",2.3159,0.91099790924,2.374826909556837
"O=C(N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc(-n2ccnn2)cc1
",1.9417,0.7706711818549999,2.804487020923061
"CC(C)(C)c1ccc(CCC(=O)NCc2ccncc2)cc1
",3.6281,0.891522514154,1.8233511487500331
"O=C(NCCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
",2.9,0.929392261917,1.7263442325614466
"CCCCCC[C@@H](C)n1ccc(N)n1
",2.9967,0.70174226219,2.8396321773215565
"O=C(c1cccc(-n2ccnn2)c1)N1CCC(OCc2ccc(F)cc2)CC1
",3.2278,0.671273865801,2.308989721022888
"O=C(NCC#CCOc1ccc(F)cc1F)c1cc2ccccc2o1
",3.5232,0.721823894307,2.3856377746381803
"CN(CC(C)(C)C[NH3+])C(=O)c1ccccc1O
",0.7323,0.82423232584,2.907909658763634
"C[C@H](NS(=O)(=O)Cc1ccc2ccccc2c1)c1ccc(NC(=O)C2CC2)cc1
",4.3689,0.5838241617459999,2.4950092682379563
"CC[C@H](C[NH3+])Nc1nc2ccc(Br)cn2n1
",0.9242,0.890519888957,3.881057700113845
"CN(Cc1ccn(C)c1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",1.4226,0.839397201091,3.663986456859641
"C[C@H]1CC[NH+](CCC(=O)Nc2ccccc2Cl)C[C@@H]1O
",0.9542,0.786430023102,4.263834574592792
"CCN(C[C@H]1CCOC1)C(=O)c1cc(-c2cccs2)nc2onc(C)c12
",3.75832,0.663009879581,3.1130267142291723
"COc1ccc(Br)c(C[NH+]2CCC[C@@H]2CN2CCOCC2)c1
",1.3372,0.856786485975,4.17363908487552
"CC[C@@H](C)n1ncc2c(C(=O)N3CCC(c4noc(C)n4)CC3)cc(C)nc21
",3.42194,0.672619258893,3.151195133595653
"O=C(CN1C(=O)c2ccccc2C1=O)Oc1cccc(Cl)c1Cl
",3.195,0.477368359304,2.0224152537430657
"C[C@H](C[NH3+])[C@@H](C)[NH+](C)C1CCC(C)(C)CC1
",0.7364,0.723372858427,5.54075461718705
"CC1CCC(NC(=O)C#Cc2ccccc2)CC1
",2.733,0.748759763555,2.2617843609031567
"CCOc1cc(/C=N\N=C2/NC(=O)CS2)ccc1O
",1.3438,0.650420174801,3.031000225575798
"O=C(CCNC(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
",3.4076,0.559525372492,1.9102076658495903
"C[C@H](c1ccccc1)S(=O)(=O)c1nc2ccccc2[nH]1
",3.0978,0.7943051574969999,2.70893546550108
"CC[NH+]1CCCN(C(=O)Cc2csc(NC(=O)C(C)C)n2)CC1
",0.4172,0.834384852071,3.8793709688931934
"Cc1ccccc1-n1nc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2)[n+]1[O-]
",3.03032,0.306194114033,2.8236745895690363
"CC1CCN(C(=O)C2CC[NH+](Cc3cccc4c3OCCCO4)CC2)CC1
",1.9013,0.885500684964,3.4275633522956657
"O=C(C[C@H]1C[NH2+]CCO1)N[C@H](c1ccccc1)C1CC1
",0.6062,0.8423622357070001,3.909822943836169
"Cc1nc(C)c(C(=O)N2CCC[C@H]2[C@H]2CCC[NH+]2C)s1
",1.04164,0.897053849322,4.525190618548836
"CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)Cc1ccc2c(c1)CCO2
",0.0172,0.8097632955640001,2.7255731586669665
"CC[C@@](C)([NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1)C(=O)[O-]
",-1.1758,0.721874565672,5.107370504000844
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C1
",3.2279,0.7844607871879999,3.320449049158242
"CCCNC(=O)C[NH+](C)Cc1nc2cc(N)ccc2o1
",-0.0491,0.6655448362740001,3.8415100751020037
"CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CC)c1
",2.4772,0.807962896524,1.8948465812575248
"O=C1NC(=S)/C(=C/c2cccc([N+](=O)[O-])c2)S1
",2.7195,0.383601490089,2.572904879712896
"COCC[C@H](C)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
",4.2034,0.746249943076,2.2696703510520457
"Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2c(F)cccc2F)c(C)c1
",3.14926,0.8520719291509999,2.2196174493298813
"O=C(Cc1cn2ccccc2n1)c1ccc(Cl)cc1
",3.4131,0.6698437784719999,2.034857055412628
"CN(C)C(=O)Cn1cc(NC(=O)NC[C@H](O)c2ccccc2F)cn1
",0.9655,0.733823887277,2.7944078188016874
"FC(F)(F)c1ccnc(N2CCC[C@@H](N3CCOCC3)C2)c1
",2.4014,0.838077180796,2.8052879665676542
"Cn1cc(SCC(=O)N2CCCCCC2)c2ccccc21
",3.673,0.786419708533,2.081924831024855
"COc1ccc(CCCN(C)C(=O)Nc2ccc(C)c(Cl)c2)cc1OC
",4.76212,0.7238856885160001,1.9753506433098127
"Cc1cc(NC(=O)Cn2c(C)c(C)sc2=O)no1
",1.46176,0.922073002313,2.4931516897281782
"COc1cccc(CO[C@H](C)C(=O)N2CC[C@H](C(N)=O)c3ccccc32)c1
",2.6061,0.847265204709,3.0453074157413607
"FC(F)(F)[C@@H](Cc1ccccc1)N[C@H]1CCO[C@]2(CCSC2)C1
",3.8043,0.869405752399,4.345453880836805
"C[C@@H](C(=O)N1CCCc2ccccc21)[NH+]1CCN(c2cnccn2)CC1
",0.5494,0.893656708731,3.803523451071279
"CN(CC[C@@H]1CCCC[NH+]1C)/C([O-])=N/c1ncnn1C
",-1.4480000000000002,0.57255130852,5.451966378849432
"O=C(NCCOc1cccnc1)c1ccc(CN2CCCC2=O)cc1
",2.0128,0.787425482867,2.009141857883701
"CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1
",3.6974,0.606285459932,2.9469591291396298
"CCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1
",3.14752,0.561439411067,2.93486993637587
"Cc1cnc(N[C@@H]2COC3(CC[NH2+]CC3)C2)nc1
",0.08182,0.800238599482,4.899731001792897
"[NH3+]C[C@H](CO)Cc1c[nH+]cn1C1CC1
",-0.97,0.657659973232,5.340378922883686
"N#Cc1ccc(N(C(=O)c2ccc(N3CCCCCC3)nc2)C2CC2)cc1
",4.14288,0.790380509734,2.3015957843232275
"CCc1ccc(NC(=O)c2ccccc2Br)cc1
",4.2638,0.8648175406,1.4739584124172538
"CCc1ccccc1C[NH+]1CCCN2CCC[C@@H]2C1
",1.5019999999999998,0.8726310653020001,4.1170616148946015
"Cc1ncsc1C(=O)NNC(=O)[C@@H](C)Sc1ccccn1
",1.78832,0.666846193679,2.9197594684049832
"CCC[NH+](Cc1cccc(F)c1)C1CCC([NH3+])CC1
",1.1737,0.811938624019,4.743741758033619
"O=C(c1ccc2cnsc2c1)N1CCN(C(=O)C2CCCCC2)CC1
",3.161,0.81790438448,2.3891808462925543
"O=C(C[C@H]1Oc2ccccc2NC1=O)NCCc1ccccc1F
",2.2742,0.8864614768600001,2.623886376581618
"CNC(=O)c1ccsc1NC(=O)Cc1ccc2ccccc2c1
",3.4421,0.7559569067919999,2.0183467659808265
"C[NH+](C)[C@H](CNC(=O)C[C@H](O)c1ccc(Cl)cc1)c1cccc(F)c1
",1.9046,0.705966456326,3.6785027393670777
"CN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(-c4cccs4)n3)c2)CC1
",2.9889,0.602847920615,2.3221443368526793
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1
",4.215319999999998,0.473146221622,2.631612478929709
"Cc1noc(CNC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)n1
",3.24522,0.8878291936210001,2.6894363465239426
"COc1ccc2cc(C(=O)N3CC(OCc4ccccc4Cl)C3)[nH]c2c1
",3.8711,0.717473479313,2.245856724390896
"Cc1cc(Br)ccc1CN(C)CCc1nccs1
",3.88852,0.8020214604770001,2.3487258332317342
"O=C(Nc1cccc(OCc2ccc(F)cc2)c1)[C@@H]1COCCO1
",2.7586,0.910191992389,2.467449721063224
"CCS(=O)(=O)c1ccccc1C(=O)N(C[C@@H]1CCCO1)c1nc2c(C)ccc(C)c2s1
",4.53254,0.5185206085849999,3.018477862054912
"N#C/C(=C\c1ccc(OCc2ccccc2F)cc1)C(=O)NCc1ccc2c(c1)OCO2
",4.3567800000000005,0.42640080172,2.286089285820255
"CCc1nnc(CS(=O)(=O)[C@@H](C)C(C)C)n1C
",1.3368,0.808895258256,3.379660561850825
"CCc1n[nH]c(-c2ccccc2NC(=O)C[C@@H](O)c2cccc(F)c2)n1
",3.2354,0.623729999657,2.8557034543539133
"O=C(Nc1nnc(Cc2ccc(F)cc2)o1)Nc1ccccc1Cl
",4.0969,0.717133395836,2.0732435063311563
"CC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
",2.5687,0.540976931914,3.227852120970283
"O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
",3.905,0.553174320476,2.9424898736529244
"C=CCC[C@H](C)OC(=O)c1ccc(C)c(S(C)(=O)=O)c1
",2.9100200000000003,0.592914319665,2.7467642944675443
"CCCN1C(=O)/C(=C\c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S
",3.9178,0.451189937121,2.4677302044734315
"Cc1ccc(C(=O)NNC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)s1
",3.83332,0.53229489757,2.901383481293095
"Cn1cc(CCNC(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)cn1
",2.8851,0.7512483882850001,2.3363201343067597
"Cc1cccc(N2CCN(Cc3nc(-c4ccc(N5CCSCC5)nc4)no3)CC2)c1
",3.31542,0.59301829078,2.471617583201059
"Cc1ccc(OS(=O)(=O)Cc2cccc(C#N)c2)cc1
",2.7755,0.806156272072,2.0707383228639653
"CCCn1cc(C(=O)N[C@H](C)c2cnn(-c3cccc(OC)c3)c2)c(C)n1
",3.28682,0.683505463434,2.8637108141338974
"Cc1ccc(C)c(OCC(=O)Nc2ccnc3ccccc23)c1
",3.86914,0.770248071083,1.8026509617850233
"C[C@@H](Cc1ccccc1F)NC(=O)N(C)C1CCC1
",2.9506,0.882336619367,2.5441401801243497
"O=C(CSC(=S)N1CCCCC1)NCc1ccco1
",2.3998,0.865186345793,2.299998314153889
"CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccc(Cl)c1
",4.4883,0.602460901254,1.9792827119168839
"COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O
",3.74162,0.636030965117,4.231751078842937
"C[C@H]1CN(c2nc(CCl)cc3ccccc23)C[C@@H]1C
",4.0658,0.7395548931839999,3.1956706808286643
"CCc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
",2.5368,0.809010177341,1.8588810487152188
"Cc1ccc(Br)cc1NCC(=O)N1CCNC(=O)C1
",1.12782,0.8865956227449999,2.260274197515809
"CSc1cccc(NC(=O)N2CCC(O)CC2)c1
",2.3971,0.808468227239,2.0144308106072994
"O=C([O-])[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)CCO1
",0.3767,0.8236827045389999,3.2105093065180266
"N#Cc1nccn1-c1ccc(C[NH3+])cc1F
",0.62498,0.81564955112,3.4040500138098704
"O=C(/N=C1\N=N[C@@H](C2CCCCC2)S1)Nc1ccccc1F
",4.819,0.8114822805799999,3.5279747454138075
"CCCCNC(=O)CCc1c(C)n[nH]c1C
",1.87544,0.727923375829,2.1431872865371435
"COc1ccc([C@@H](O)CNC(=O)C[C@H]2CCCO2)cc1
",1.4139,0.834596641275,2.7035112169061115
"Cn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc2c(c1)OCCO2
",3.9713,0.443686319488,3.094858626024326
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+](C)C)cc2)C1
",1.5618,0.69915226799,3.9246303135945184
"CC(C)Cn1cnnc1[C@H]1CCC[NH+]1Cc1c[nH]nc1-c1ccccc1F
",2.3833,0.7016185113689999,4.616048882574122
"Cc1ccc(NCc2cc(=O)n3cc(C)ccc3n2)c(C)c1
",3.23186,0.793523035895,2.1553886177326618
"COc1ccc(S(=O)(=O)CC(=O)N2CCC(Oc3nc4c(F)cccc4s3)CC2)cc1
",3.2877,0.547090343733,2.5054241581478522
"CN(C)c1ccc(CC(=O)N2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cc1
",1.2294,0.872951395274,3.433181259478028
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](O)CO[C@@H]2CCC[C@@H]2C)C1
",1.1133,0.7949185853399999,5.128578541298097
"COc1ccccc1CNC(=O)c1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nc1N
",2.4874,0.716991322278,2.9170062848872025
"NC(=O)CONC(=O)COc1ccc2c(c1)CCC2
",0.0872,0.731502050941,2.3232822768578494
"CCC[NH2+]C1CCN([C@@H](C)[C@@H](C)O)CC1
",0.1935,0.704609987912,4.659017332655908
"C[C@H]1c2ccccc2O[C@H]1C(=O)NCc1ccc(C(N)=O)o1
",1.5594,0.903689866043,3.2218733823320944
"CCCNC(=O)c1cccc(NC(=O)Cc2cc(F)ccc2F)c1
",3.2858,0.83822268124,1.8239770060566087
"CCCNC(=O)CS(=O)(=O)Cc1coc(-c2cccc(Cl)c2)n1
",2.436,0.82235143631,2.399937128743065
"C[C@@H](C(=O)Nc1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.3368,0.914272239813,2.6510528690533657
"O=C(CS(=O)(=O)Cc1ccc(F)cc1)NCc1ccc(Cl)cc1
",2.7103,0.8621462386769999,1.8928260710507576
"Cc1ccc(NC(=O)COCc2cc(-c3ccco3)on2)cc1C
",3.70674,0.726110796067,2.272389325729149
"Cc1cc(C(=O)N2CCN(C(=O)NCc3cccc(OC(C)C)c3)CC2)on1
",2.43782,0.852527990949,2.2647701542050194
"COC(=O)[C@]1([NH3+])CCC[C@@H](SCc2cc(C)cc(C)c2)C1
",2.63294,0.8671856655700001,3.926253421396796
"O=C(Nc1nnc(CCCOc2ccccc2)s1)C1CCCCC1
",4.0685,0.740126716824,2.0213521972727917
"Cc1ccc(C(=O)N[C@@H](C(=O)Nc2cc(C)ccc2C)C(C)C)cc1
",4.00496,0.834745151875,2.149038469991929
"NC(=O)c1ccc(NC(=O)N2CCCC[C@@H]2c2[nH]cc[nH+]2)cc1F
",1.8259,0.802958038091,3.678387911108471
"Cc1cccc(SCC(=O)[C@@H]2CCO[C@]3(CCOC3)C2)c1
",3.24192,0.7873425874709999,3.955448504317719
"COc1cc(-c2nnc([S-])n2-c2cn(C)nc2C)ccc1O
",1.59622,0.746073966803,3.062070393756745
"CCOc1cccc(C[NH+]2CCC(c3noc(C)n3)CC2)c1O
",1.44482,0.8815548353399999,3.6612118009458623
"Cc1ccc(S(=O)(=O)NNc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])cc1
",3.94412,0.307572636782,2.4321759435793684
"CNC(=O)c1ccc(NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)nn1
",-0.5336,0.589139473301,4.3566958395538204
"Cc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(C(C)C)c(=O)c2[nH]1
",3.05042,0.466636176677,2.467525032273727
"COc1cccc(C(=O)N2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1
",0.7065,0.728020453098,3.361363352284007
"COc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)c(OC)c1
",2.9387,0.7693052718800001,2.9408357129193234
"O=Cc1cccc(OCC(=O)NCc2nnc3ccccn23)c1
",1.237,0.700528530816,2.2198676719405395
"CC(C)C[C@@H](C[C@H](O)c1ccccc1)C(=O)[O-]
",1.5223,0.820594624903,3.256953202087848
"Cc1cccc(C[NH+](C)[C@@H](C)[C@@H](C)S(C)(=O)=O)c1
",0.8313200000000001,0.874307292464,4.307207165211974
"CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1
",4.4697,0.571481713877,2.7966606327132872
"Cc1cccc(C)c1NC(=O)CNC(=O)N[C@@H](C)c1ccccc1Cl
",3.95574,0.7300034054369999,2.375122200072589
"Cc1nc(C)n(Cc2cccc(NCC#Cc3ccc(Cl)cc3)c2)n1
",4.06024,0.694975223389,2.440558928484334
"O=S1(=O)CCC[C@@H]([NH2+][C@@H]2CC3(CCCC3)Oc3ccccc32)C1
",1.9636,0.902987485029,4.713444948591142
"CO[C@]1(C)C[C@H](N(C)C(=O)Nc2cc(C(=O)N(C)C)ccc2F)C1(C)C
",3.1948,0.878106376074,3.5422700050483504
"O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(SC(F)F)cc1
",4.1174,0.803931838266,2.1705076051416654
"COc1ccc(C2=NO[C@@H](C(=O)N3CCc4ccccc4C3)C2)cc1
",2.7731,0.8609335833849999,2.6448299656839875
"COc1ccccc1NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O
",2.7705,0.79009061249,3.437146404157162
"C[NH2+]Cc1cc(C)nc(-c2cscc2C)n1
",1.51514,0.882894465217,3.7400777061175634
"CC(C)[C@H]([NH3+])c1nc2c(s1)CCC2(C)C
",2.3059,0.825418848994,4.462628497415582
"C[C@H](C[C@H]1CCCC[NH2+]1)[NH2+][C@@H]1CCS(=O)(=O)C1
",-1.3686,0.6940260195579999,5.859755415986966
"CSc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cc1
",3.5014,0.7066685321680001,2.109696878412741
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1
",3.6468,0.666600652152,2.793303866569733
"CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC
",2.7414,0.687709219003,3.5171916196291493
"CS(=O)(=O)N1CCC2=NN=C(c3cccc4c3OC(F)(F)O4)[C@@H]2C1
",1.4483,0.8104180709729999,3.879738400741754
"C[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1[nH]nc(C2CC2)c1Cl
",3.287,0.8964652673260001,2.9644173623506056
"C[C@H]1CCN(C(=O)NC2CCN(c3cccc(F)c3)CC2)C[C@H]1O
",2.2068,0.873633687593,2.9893301069050264
"O=c1c2cnc(N3CCCCC3)nc2ccn1-c1cccc2ccccc12
",3.9242,0.527831274701,2.2889353849149447
"Cc1ccc(NC(=O)[C@H](C)N2CCO[C@H](c3ccccc3)C2)c(Cl)c1
",4.04892,0.8634278816600001,2.7426015758643216
"COc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)c1
",1.65872,0.642123388064,2.0953344987532745
"Cc1cnn(C[C@H]2CCCN2C(=O)c2ccc(C(N)=O)s2)c1
",1.65672,0.938276131906,3.0222418127214996
"CCOc1cc2c(cc1NC(=O)C=C1CCSCC1)O[C@@H](C)C2
",3.8006,0.825667118648,3.374230955781304
"CC[C@H]1CCCC[C@@H]1OC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",2.6892,0.629092288336,4.076876641835928
"CCc1nc(SCC(=O)Nc2cccc(O)c2)c2oc3ccccc3c2n1
",4.3748,0.378539572934,2.4056851334356537
"O=C(N[C@H]1CC[NH+](CC2CCCC2)C1)c1ccco1
",0.8568,0.859294340326,4.242750076433062
"C[NH+](Cc1cccc(NC(=O)OC(C)(C)C)c1)C[C@@H]1CCOC1
",2.0848,0.876650606535,3.866655019893367
"COc1cccc([C@H](CO)NC(=O)[C@H](C)c2cccc(C)c2)c1
",2.95692,0.8536775749050001,2.7235403564318283
"CCCC(=O)NCc1ccc(Cn2ccnc2)cc1
",2.3477,0.864008367991,1.9126282442238176
"C[C@H](C(=O)c1ccc2c(c1)CCC2)c1ccncc1
",3.5567,0.761962666688,2.602434811646672
"CCC[C@@H](C)N1CC2(CCN(C(=O)CCNC(C)=O)CC2)OC1=O
",1.5146,0.803132474427,3.556502582192371
"O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccccc1)C(=S)N2c1ccccc1
",2.4593,0.788142519637,3.047414073066742
"C[C@@H](N1C[C@@H](C(=O)Cl)CC1=O)C12CC3CC(CC(C3)C1)C2
",3.2052,0.739471749211,4.814765546269371
"O=C(NCC(c1ccccc1)c1ccccc1)C1(c2ccc(F)cc2)CC1
",4.8056,0.643030333829,2.0395253701220444
"CS(=O)(=O)N1CCC[C@H]1c1cc2nc3c(c([O-])n2n1)C[NH+](C1CCOCC1)CC3
",-0.9806,0.717443883759,4.945239485516755
"CC(C)(O)CC[NH+](Cc1ccco1)Cc1cccs1
",2.0872,0.8181927316150001,4.140657142649005
"Cc1nc(CC(C)C)sc1C(=O)N[C@H](C)C(=O)NC(C)(C)C
",2.68302,0.870508934381,2.8192086143409334
"NC(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2Br)c([N+](=O)[O-])c1
",3.3261,0.408691421395,2.1807331366291307
"Cn1cc(C[NH+](C)[C@H]2[C@@H]3CCO[C@@H]3C2(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1
",1.8235,0.647082674657,4.5617041216878915
"Cc1ccc(OCCN2CC[NH2+]CC2)c([N+](=O)[O-])c1
",0.16102,0.624167239312,3.1944386871142614
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(/N=C/c2ccccc2Cl)cc1
",4.9113,0.529847477844,2.0937972905093485
"CCOc1ccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1
",4.13152,0.749482946962,3.349103426589325
"CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1ccccc1Cl)C(F)(F)F
",4.4515,0.65540284994,3.2706965702902653
"CCCc1sc(N/N=C/c2cccnc2)nc1-c1ccc(Br)cc1
",5.3661,0.431899597645,2.4470622545394694
"COc1cccc(C[NH2+][C@H]2CCSc3c(F)cccc32)c1OC
",3.1434,0.899844973476,3.6558050816554313
"COc1cccc2c1OC[C@H](NC(=O)C[C@@H](C)NC(=O)C1CCCC1)C2
",2.1999,0.817738154293,3.0850341789507603
"CC(C)c1ccc(CN(C(=O)Nc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
",4.0312,0.81317393449,2.5547357129193227
"C[C@@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)C(=O)N(C)Cc1ccccc1
",5.1173,0.25369377736,2.9778533941116048
"CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ncn(C)n1
",2.8536,0.902178222212,2.561795236127489
"CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccc(F)c(C)c2)C1
",3.56962,0.7972969672139999,3.5387655747016358
"O=C(CN1C(=O)c2ccccc2C1=O)NCc1cn2ccsc2n1
",1.3082,0.734140560218,2.334052870879651
"CC[C@@H]1CCCCN1C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
",2.4622,0.8048810643909999,2.8355449237395214
"O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cnn(C2CCCCC2)c1
",4.6479,0.615202889798,2.42732420916032
"COC[C@](C)(NC(=O)N[C@H]1CCCc2c1cnn2C)c1ccccc1
",2.6585,0.8744030677500001,3.408769289840486
"COc1ccc2cc(C(=O)N[C@@H]3CC[NH+](CC4CCCC4)C3)[nH]c2c1
",1.7537,0.781155383487,4.0341902548295785
"C=CCOc1ccc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc1
",4.5225800000000005,0.299247523783,2.3252589284843346
"CC(C)Oc1ccccc1-c1cccc(CN2CCOCC2)c1
",3.973,0.804781958836,1.8755489578188411
"O=C(c1cc(-c2cccnc2)[nH]n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",4.2973,0.463582394627,2.4354734001153244
"COc1ccccc1-c1ccc(C(=O)[O-])c(O)c1
",1.4313,0.893965451318,2.2204837336842225
"C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
",3.2872,0.6711122094580001,2.8997054663219366
"COc1cc(Cc2noc(CC#N)n2)cc(OC)c1OC
",1.7522799999999998,0.8056303457189999,2.4314673492457293
"Cc1ccc(CNC(=O)[C@H]2Cc3cc(Cl)ccc3O2)s1
",3.32982,0.927223098558,2.687736275217679
"Cc1cc2occ(CC(=O)NNC(=O)c3ccc(Cl)cc3Cl)c2c(C)c1Cl
",5.01354,0.555187636791,2.476999974312033
"CN(C)c1cccc(-c2nnc(S)n2C)c1
",1.8368,0.81044038125,2.3899477760476326
"Cc1ccc(S(=O)(=O)Nc2ccnn2Cc2ccsc2)s1
",3.16362,0.765493391454,2.6048236204321693
"C[NH+]1C[C@@H](Oc2cccc3cccnc23)C[C@H]1C(=O)[O-]
",-0.9809,0.818742803583,4.5305648522099125
"COc1ccc(/C=C(/C)C[NH+]2CCCC[C@H]2CN2CCOCC2)cc1
",1.8681,0.8579206050120001,4.051101529855922
"CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21
",4.022,0.682239468652,2.3291572292135343
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H](Oc2ccc(CC)cc2)C1
",0.6424,0.85157590781,4.16555153765809
"Cc1ccoc1C(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
",3.45482,0.758571602922,2.6192575200336297
"C[C@H]1CC[C@@H]([NH2+]C[C@@H]2CCCN(c3ncccn3)C2)c2ccccc21
",2.895,0.92536409862,4.109099165957147
"CSCc1nc(CNC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cs1
",2.5049,0.779548276352,3.4480436492430275
"C[C@H](c1ccco1)N(C(=O)NCc1nc(C(C)(C)C)cs1)C1CC1
",4.4688,0.830372704995,3.2365141965876987
"O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
",5.0465,0.581007386834,1.8012466096113011
"CN(CCCc1ccccc1)C(=O)C1CCN(C(=O)C2CC2)CC1
",2.7262,0.8015255003589999,1.9747115370216919
"COc1cccc(/N=C(\O)[C@H](C)Sc2nncn2-c2ccccc2)c1
",4.0447,0.395809379298,2.9555466147883074
"[NH3+][C@@H]1CC[C@@H](OCC(=O)Nc2ccc(Cl)cc2)C1
",1.4581,0.8777414176870001,3.36954802302457
"CN(Cc1ccccn1)c1[nH+]c2ccccc2n1C
",2.0238,0.719073752271,3.2826749575105314
"CC(C)COc1ccccc1NC(=O)[C@@H](C)NS(C)(=O)=O
",1.5976,0.807425188236,2.447466196846033
"Cc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cn2nc(C)cc2C)C3)n1
",2.83278,0.695969551139,3.25995677398722
"COc1ccc2c(-c3ccccc3)c(C(=O)NCCNC(C)=O)oc2c1
",2.9743,0.661958299239,2.1030654561996283
"O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccc(I)c1
",4.0433,0.6174521311110001,2.0515812989732947
"O=C(Nc1nc2c(s1)CN(C(=O)NC1CCCCC1)CC2)[C@@H]1CCCO1
",2.661,0.843776483205,2.9741297263749225
"O=S1(=O)C=C[C@H](NC(=S)N(CCO)[C@@H]2CCS(=O)(=O)C2)C1
",-1.347,0.631656464068,3.900605033849677
"CCN1CCO[C@@H](C(=O)N[C@@H](C#N)c2cccc(Cl)c2)C1
",1.74158,0.926981714853,3.2020469744247126
"O=C(CCN1CCSC1=O)NCc1ccc(OC(F)F)cc1
",2.4631,0.833773628399,2.271678444035393
"COc1ccccc1OC[C@@H](O)CNn1c(C)ccc1C
",2.09694,0.823052578399,2.8758718543241475
"CCCCn1c(=O)[nH]c(=O)c2c(-c3ccc(OC)c(OC)c3)ccnc21
",2.5691,0.732689493962,2.2295835463656624
"Cc1ocnc1CNC(=O)NNC(=O)c1c[nH]c2ccccc12
",1.6085200000000002,0.555021405882,2.62565375898782
"N[C@H]1CC[NH+](Cc2ccco2)C1
",-0.6045,0.64304950948,5.098781100909788
"CCOC(=O)C1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4[C@@H]23)CC1
",3.3423,0.584534113288,3.287430882966545
"Cc1nn(CCNS(C)(=O)=O)c(C)c1[N+](=O)[O-]
",-0.04266,0.60884804138,2.4386470014209767
"COC(=O)c1ccccc1S(=O)(=O)N1CCC(Cn2cc[nH+]c2C)CC1
",1.49812,0.745555396784,3.07183370442678
"C[C@@H](CNC(=O)[C@@H]1SCCc2sccc21)Oc1ccc(F)cc1
",3.8013,0.863288392961,3.426467104683576
"CCOc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(C)o1
",1.77502,0.705176541018,2.6349361045305013
"COC1CCN(C(=O)NCCCOc2ccc(F)cc2)CC1
",2.415,0.8211206664120001,1.97116071982412
"[NH3+]CC[C@H]1CCCN(c2cc[nH+]cc2Cl)C1
",1.0025,0.85535657095,4.703695024528559
"CC(C)Cn1nc(C(=O)O[C@@H]2CCOC2=O)c2ccccc2c1=O
",1.5248,0.797531592211,2.8823710069415243
"CCNC(=O)c1cc(NCc2cc(F)cc3c2OCOC3)cc[nH+]1
",1.8681,0.882188671998,3.528036817367944
"O[C@@H](C[NH2+][C@H]1CCCC[C@@H]1C1=CCCCC1)c1ccncc1
",2.7376,0.817456997714,4.381172575948551
"COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1
",2.00362,0.501800625144,3.6798845629676022
"CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)CC1
",1.2372,0.709865715193,3.53207838340673
"CCOc1ccc(C2=C[C@@H](C(=O)[O-])N=N2)cc1
",1.0105,0.786549895344,3.547169652759914
"O=C(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
",2.5482,0.832245209006,1.9644836782992776
"CCC[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N1CCc2sccc2C1
",3.3598,0.725137650284,3.006120739693332
"CCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2n1
",4.0099,0.578617329299,2.222404508763251
"COC(=O)[C@@](C)(N)c1ccc(F)cc1
",1.1726,0.7329858480399999,2.4898867751146145
"COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1
",3.4612199999999995,0.8304836358390001,1.991281565846972
"O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(F)cc1
",1.7673,0.6574278654460001,2.0045190050475554
"O=C(NNc1cccc(F)c1F)C1CC=CC1
",2.3741,0.627098385619,2.504481004917478
"CC[NH+](C)[C@H](C[NH3+])c1cccc(OC)c1
",-0.4872,0.703094891778,4.598762923650279
"CC1(C)CCC[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H]1[NH3+]
",2.8761,0.678447453128,3.8025677222487833
"CCC(=O)N1CCCN(C(=O)N[C@H](C)c2nc(C(C)(C)C)no2)CC1
",2.082,0.903886433065,2.9481040808516568
"Cn1ncnc1CCNC(=O)CC[C@H]1Cc2ccccc2NC1=O
",1.065,0.841495490976,2.9847191525013503
"COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)N2CCCC[C@@H]2CCO)c1
",2.462,0.787498687019,2.8008539211460253
"COCCC[NH2+]Cc1c([O-])on[n+]1-c1ccccc1
",-0.8752,0.545288773245,4.130039433035007
"C[C@@H](c1cnccn1)N(C)C1CC[NH2+]CC1
",0.1952,0.812506414391,4.4532241215185255
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)N2CCC[C@@H]2c2ccc(C)c(C)c2)c1
",4.64584,0.7400568860179999,2.864349051987768
"Cc1ccccc1N1C(=O)S/C(=C/c2cccs2)C1=O
",4.29742,0.744219930504,2.2250291557153226
"C[NH+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cc(-c2cccnc2)on1
",1.0183,0.926844058467,4.315159605169395
"CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)N[C@@H](C)CC)n(C)c(=O)n3C)CC1
",2.5765,0.683791677712,2.954905236060217
"CCOc1cccc([C@@H]2OCC[C@@H]2CO)c1
",2.1552,0.8509341939630001,2.9717006474350907
"C[C@@H]1COCCN1C(=O)c1cnc([C@@H]2CCCO2)s1
",1.8555,0.835946866894,3.5095371143950995
"C=CCSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)CC(=O)N1
",3.5978800000000004,0.843090604762,3.057778206970137
"COc1ccc2nc(C(=O)N3CC[C@H](Cc4ccccc4)C3)ccc2c1
",3.9482,0.693835497862,2.4293928842696584
"O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cc(F)ccc2O)CC1
",2.7829,0.8879155575959999,1.893076730682136
"Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
",4.49632,0.476660331646,1.8145243424048232
"Cc1n[nH]c(C)c1CCOC(=O)c1cccc2c1O[C@@H](C)C(=O)N2
",2.14544,0.841374393558,3.164177436333028
"CCOC(=O)C1(C)CC[NH+]([C@@H](C)C(=O)Nc2nc(C)c(C)s2)CC1
",1.33504,0.791475495765,4.148758360116477
"Nc1ccc(SC/C=C/Cl)cn1
",2.5084,0.7615963547840001,2.9901804754349866
"C=C(C)C[NH+](C)[C@H](C(=O)[O-])c1cc(C)c(OC)c(C)c1
",0.19384,0.7745086408319999,4.572603804884935
"CO[C@@H](C)C(=O)N[C@@H](CO)c1ccccc1F
",1.0102,0.8198530410770001,2.8777943392115937
"CC(C)COc1ccccc1NCc1nc(C(F)(F)F)cc(=O)[nH]1
",3.4356,0.8270536017229999,2.534573363430578
"Cc1cc(C(=O)N2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)no1
",2.6377200000000003,0.75693848272,2.510585521890929
"Nc1ccc(Cl)cc1SCC(=O)NC(=O)c1ccco1
",2.5639,0.667932855798,2.2283718393474814
"C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)NCc3ccc(Cl)cc3)c1)c1cc(Cl)ccc1O2
",5.693,0.4912826357190001,3.8870208538853017
"CCOC(=O)c1ccc(Oc2cncc(C)n2)cc1
",2.75402,0.784684487644,2.0238284307040058
"COc1ccc(-n2nc(C(=O)N[C@@H]3CCO[C@H]3C)cc2C)cc1
",2.09652,0.941987098457,3.055457959982124
"C[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)oc(=O)n2C)c1ccsc1
",2.0514,0.700584746373,2.9760655158872087
"C[C@@H](Sc1nnc(-c2cccnc2)n1C)C(=O)N1CCc2ccccc21
",2.947,0.6591861275800001,2.7208390219214813
"O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-]
",4.1001,0.224212413268,2.624831084497336
"CCCCOc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
",4.6794,0.42736917551,1.8186762023826688
"Cc1ccc(Cc2c(C)nc3nc(C[NH+]4CCc5ccccc5C4)nn3c2[O-])cc1
",1.54674,0.570513674972,4.09977710365755
"CC[C@@H]1COCCN1CCOc1ccc2c(C)cc(=O)oc2c1
",2.59102,0.791428488387,2.8083575292078784
"CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3cccc(F)c3)c(C)c2s1
",5.50234,0.43789968081,2.612925346453407
"COc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1OC
",3.53432,0.608100885374,1.7671930274117038
"COc1ccc(CNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cn1
",3.2283,0.777501530071,2.94587570433942
"CCC[C@@H](C)[NH2+]Cc1ccc2c(c1)OCCO2
",1.7098,0.851032890457,3.6226669840001033
"N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1
",4.98588,0.533595186514,2.467562476290384
"Cc1cccc([C@@H](O)CN[C@@H](C)c2ccc(Br)s2)c1
",4.20322,0.821027821974,2.937756747592092
"Cc1cccc([C@@H](Cn2cnc3cn(C)nc3c2=O)[NH+](C)C)c1
",0.32422,0.772240601175,3.9100358727393454
"Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)Oc4ccc(Cl)cc4)CC3)[nH+]c2)no1
",3.01872,0.5968639080899999,3.225011920385615
"O=C(N[C@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ccc([O-])nn1
",3.0099,0.763694532282,3.2517214267797803
"Cc1cc(F)ccc1NC(=O)CNC(=O)[C@H]([NH3+])CC(C)C
",0.8454200000000001,0.7379958694959999,3.0120703177251564
"COc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)c1
",5.11272,0.284797842361,2.3441605217842145
"Cc1ccc(C)c(CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
",4.00254,0.553604267651,2.101065410189788
"COc1cccc(C[NH2+]CC(=O)Nc2ccc(C)cc2F)c1
",1.84482,0.8611189821690001,2.7490938286507767
"CS(=O)(=O)Nc1ccc(N)cc1Oc1ccccc1
",2.4326,0.841401291507,1.8866710044824284
"O=C(C[C@@H]1C[NH2+]CCO1)Nc1ccc(C(F)(F)F)cc1
",0.9962,0.884222702527,3.540222712464642
"CCCCc1ccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
",3.4307,0.724116347444,3.323576727294681
"CN(C(=O)C[NH+](C)Cc1ccc(F)cc1F)C1CC1
",0.6003,0.847307060943,3.7822298424981744
"CCn1cc(C(=O)N(C)c2ccc3ccccc3c2)cn1
",3.3328,0.723833018354,2.128935928124479
"C[C@H]1CCC[NH+](CCNS(=O)(=O)c2ccc(F)c(Cl)c2)C1
",1.0722,0.85685736459,4.192462439964434
"Cc1ccccc1NC(=S)N(Cc1ccncc1)Cc1ccco1
",4.3822199999999984,0.670064975253,2.130515441352655
"O=C1N=C(C(F)(F)F)N=C2CCCC[C@@H]12
",2.1186,0.6159247768330001,3.8500932253705535
"CCN(C(=O)N[C@@H](C)[C@@H]1CCCO1)[C@@H](C)Cc1ccc(OC)cc1
",3.2252,0.8198465967749999,3.245872011270756
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Cl)cc1F
",5.34822,0.658199255767,2.03550077184306
"C[C@@H](Cc1cccnc1)[NH2+]Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12
",3.4836,0.6235458484049999,3.565259082214064
"Cc1ccsc1[C@@H](C)[NH2+]CCNS(=O)(=O)c1ccc(Cl)s1
",2.37432,0.7402511047750001,3.884199476497416
"COc1ccc2[nH]cc(C3=CCN(C(=O)[C@@H](C)NC(N)=O)CC3)c2c1
",1.849,0.7954472598289999,2.9474000213817138
"COc1ccc(N2CCOCC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
",2.8099,0.757999659919,2.0488970040728205
"C[C@H]1CC[C@@](C[C@@H]2CCCc3ccccc32)(C(=O)[O-])C1
",3.0529,0.837624991289,3.823655540469021
"CCNC(=O)C1CCN(C(=O)[C@](C)(N)C(F)(F)F)CC1
",0.6408,0.8167379807590001,2.9289256710445244
"COc1cc(CNC(=O)C[NH+]2CCC[C@H]3CCC[C@@H]32)cc(OC)c1OC
",1.176,0.773175304984,4.1679206624874094
"Cc1ccc2nc(Cl)c([C@@H]3CC(c4cccs4)=NN3C(=O)CCCC(=O)[O-])cc2c1
",3.85602,0.527210153526,3.40748190003764
"Cc1ccc(C)c(CC(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)c1
",1.84554,0.901002930088,2.523915595189097
"C[C@H](Oc1ccnc2c(F)cc(F)cc12)C(=O)[O-]
",1.0302,0.8293865665989999,3.2016500510713994
"Cn1c(-c2cccnc2)nn(C[NH+]2CC=C(c3ccccc3)CC2)c1=S
",2.34279,0.723434408823,3.8880669733384847
"Cc1ccc2c(c1)N(CC(=O)N1[C@H]3CC[C@@H]1CC(=O)NC3)C(=O)CO2
",0.59992,0.868896222292,4.035534147404657
"O=C(Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1)Nc1cccc2ccccc12
",4.3325,0.481702901049,3.960750135827873
"O=C(Nc1nncc(-c2ccccc2)n1)N1CCCSCC1
",2.5094,0.920571028674,2.4228492743465218
"CCN(Cc1ccccc1NCC(=O)NC(=O)NC1CCCC1)C(C)=O
",2.2353,0.697159256767,2.259830753952597
"CCc1cccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1O
",2.2519,0.877623295337,2.9651303324977505
"C[NH2+][C@H](Cc1ccc(OC)nc1)c1ccc(F)c(C)c1
",2.01472,0.910856702238,3.471835075102005
"Cc1ccc(NC(=O)C2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)nc1
",3.88946,0.837104051365,2.0397702938218263
"CCS(=O)(=O)C[C@H](C)N(C)C(=O)/C=C(/C)c1cccc(Cl)c1
",3.0249,0.737785830542,3.1065004334111554
"O=C(Cn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O)c1ccc(F)cc1
",3.3587,0.472501717391,2.3358250446626627
"C[C@@H](Cc1ccccc1F)NC(=O)NNC(=O)C(=O)NC1CC1
",0.3657,0.48637202478,2.702132953783304
"CCc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccc(OC)cc2)n1
",4.1476,0.605570670266,1.9325661985088176
"Cc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1
",0.67202,0.570991156428,2.4662632121195163
"CC[NH+]1CCN([C@H](C(=O)NC(=O)NC)c2ccccc2)CC1
",-0.5963,0.725157565025,3.804145286666909
"COC1(C[NH2+][C@@H](C)CC(=O)N(C)c2ccccc2)CCOCC1
",1.187,0.8307008931100001,3.818889471112128
"c1cc2n(n1)C[C@@H](C[NH2+]Cc1ccc3c(c1)OCCO3)CN2
",0.4596,0.878857806661,4.2380327218124085
"CN(C[C@@H]1CCCO1)C(=O)c1cccc(COc2cccc(F)c2)c1
",3.6557,0.7821078351590001,2.473110076326769
"CCCc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
",3.9971,0.653815985354,2.258759689648672
"N=C1C=CC2=NC(C(=O)[O-])=C[C@@H]2C1
",-0.32933,0.613130647597,5.162604359389723
"NC(=O)[C@@H]1CNCCN1C(=O)Cc1c(F)cccc1F
",-0.207,0.832571941837,2.793648796380726
"Cc1cc(NC(=O)[C@@H](C)Nc2ccc(COC(C)(C)C)cc2)on1
",3.73722,0.818874947086,2.8108141965877
"COc1ccc(CCNC(=O)CNc2ccc(Cl)cc2C)cc1
",3.42782,0.799576323503,1.7622084120270871
"COCc1ccc(C[NH+](C)CCN2CCCC2=O)o1
",0.0631,0.7808752189650001,3.991244322136184
"CC[C@](C)(C[NH3+])NC(=O)[C@@]1(C)CCCO1
",0.0823,0.716292302377,4.5560606253388345
"CCOC(=O)[C@H](C)n1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O
",4.21092,0.614299272498,2.7881931030826252
"Cc1noc(C2CCN(C(=O)c3ccccc3SCC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
",4.57492,0.565760796928,3.82156393304644
"CCC[C@@H](CBr)c1ccccc1F
",4.1043,0.673853232695,2.6888043593897226
"O=C(Nc1nncs1)N[C@H](c1ccccc1F)C1CCCC1
",3.7302,0.876018176882,2.896321860798423
"COC(=O)c1cc(CSCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)oc1C
",3.54872,0.773407168895,3.387969715059505
"CCO[C@H](C)C(=O)Oc1cccc(Cl)c1Cl
",3.3238,0.6059759640569999,2.6015900078061542
"CC[C@H]([NH2+]CC1CCC1)c1ccc(O)cc1
",2.2068,0.78620659374,3.7671100078061532
"COC(=O)c1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)c[nH]1
",1.6583,0.8345780870399999,3.104215994234047
"Cc1n[nH]c(C)c1NC(=O)CS(=O)(=O)c1ccc2ccccc2c1
",2.59214,0.7594833855679999,2.252170347043979
"CC(C)[C@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1
",4.5084,0.7665955663840001,3.3232371125258657
"Cc1nc(-n2cccc2)sc1C(=O)N1CCc2nc(NC(=O)NC3CCCC3)sc2C1
",3.96132,0.600181298261,2.770871395910092
"CC(=O)C1=C(Nc2ccc(C(C)=O)cc2)CCC1=O
",2.5071,0.6637735427579999,2.335692730506766
"Cc1cc([C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)c(C)s1
",1.64264,0.815200087594,3.2537338682172434
"CCS(=O)(=O)N1CC[NH+](Cc2cccc(OC)c2OC)CC1
",-0.246,0.8086207377079999,3.4630277708059243
"COc1ccc(CCC(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)cc1
",3.92618,0.768105049245,2.987053380613963
"Cc1nn(C)c(NC(=O)[C@@H](C)CCOc2ccccc2)c1C
",3.0806400000000003,0.880941772205,2.652572203642056
"Cc1[nH+]cn(Cc2cc(NN)ccn2)c1C
",0.64794,0.5973226992,3.7728100138098695
"CCC1(CC)[C@@H]([NH2+]Cc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
",1.9493,0.811497621972,4.298778881845518
"CN(Cc1nnc(C2CC2)n1C)C(=O)CCc1ccc(F)c(F)c1
",2.5619,0.81399922384,2.3906719648291794
"CC(C)[C@H](C#N)OC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
",3.59608,0.7796270024199999,3.0884220287555313
"CCS(=O)(=O)c1cc(N)ccc1F
",1.2015,0.743552986627,2.104067804307469
"[NH3+][C@@H]1CC[C@@H](Oc2ccc3c(c2)CCC(=O)N3)C1
",1.1131,0.832634944844,3.777285979864111
"CN(C(=O)C#Cc1ccccc1)c1nccs1
",2.1576,0.720341176109,2.647904258449662
"C[S@@](=O)Cc1cccc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)c1
",2.669,0.6815289392489999,2.8452444721944445
"COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[NH+](C/C=C/c1ccco1)CC2
",0.772,0.637511397124,4.348973091424232
"Cc1cnc(NC(=O)N[C@H](C)c2ccccc2)s1
",3.33422,0.8737878962369999,2.379093157544757
"COC(=O)c1cccc(C(=O)N2CCC[C@@H]2C2CCCC2)c1
",3.268,0.791670683285,2.401600054479742
"Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2c(F)cccc2Cl)nc([O-])c1C
",4.05494,0.470484394773,2.949947204928657
"NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)CC1
",2.1794,0.5491781742580001,2.7556271125545173
"C[C@@H]1C[NH+](Cc2ccc(-c3cccnc3)o2)C[C@H]1C
",2.0123,0.916069801167,4.330812918590904
"O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)C1CC1
",2.4130000000000003,0.52128505745,2.250180906506312
"CCOC[C@H]1CCCN(C(=O)CSc2cccc(C(F)(F)F)c2)C1
",4.0726,0.6890815911429999,2.7346614776648317
"CNC(=O)[C@H](C)C[NH+](C)CC(=O)N(C)Cc1cc(Cl)cc(Cl)c1
",0.8486,0.7686141914419999,4.0539114472262785
"CCSc1ccc(Cl)cc1C(=O)N(C)C[C@H](O)COC
",2.5313,0.78388548088,2.8275855329774617
"CCC[C@@H](C)NC(=O)[C@H](C)Sc1nc2ccc(C)cc2[nH]1
",3.65672,0.7795040878039999,2.933448381608997
"O=C(Nc1ncccc1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
",3.8211,0.522439252167,1.858261489463661
"COc1ccccc1N1CCN(C(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)CC1
",3.4593,0.580110889246,2.6512804684750435
"C[C@@H](c1ccco1)N(C)C(=O)Cn1c(=O)[nH]c2ccccc21
",2.1422,0.804894946842,2.8087073214063647
"O=C(NCCc1c[nH]c2cc(F)ccc12)c1ccc2c(c1)COCO2
",3.1460000000000004,0.75638595409,2.302919307831015
"C[C@@H](NC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1)C1CC1
",0.8719,0.741476108102,4.145345109424797
"O=C(CSC(=S)N1CCCC1)N1CCc2ccc([N+](=O)[O-])cc21
",2.5978,0.472415185742,2.513903323269691
"O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
",-2.4303,0.526994966902,4.627552525425436
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(O)cc3)CC2)c(C)c1
",1.69894,0.7272299246100001,2.0994123089198418
"CC(=C/c1ccccc1)/C=N/N1C(=S)[NH+]=N[C@H]1c1cc[nH+]cc1
",1.7219,0.693286804778,4.918125737119369
"Cc1cccc(NC(=O)Cn2ncccc2=O)c1
",1.19042,0.8911324728710001,1.815176511964765
"C=CCn1c([S-])nc2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O
",2.7578,0.389806687124,2.589700444070948
"Cn1ccc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(C(F)(F)F)cc2)c1
",2.992,0.905625313005,3.238606289545915
"C#CCN(Cc1ccc(F)cc1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.0361,0.792900244877,4.096338914124136
"Cc1nn(C)c(C)c1CN[C@@H](C)C[C@H]1CCCC[NH2+]1
",1.02104,0.846494010208,4.349677792584834
"Cc1ccc(OC(F)F)c(CN2CCN(C(=O)C(=O)N3CCCC3)CC2)c1
",1.86302,0.7523432443320001,2.2972941804615044
"Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C
",4.51384,0.666557945986,2.0217850083354865
"C[C@H]1CCCC[C@@H]1Nc1ncnc2c1oc1ccccc12
",4.3666,0.725645121517,3.0378894272152253
"CC(C)=CC(=O)N1[C@H](C(=O)[O-])COC12CCCCC2
",0.5903,0.6988642040749999,4.310407748085129
"Cc1cccc(-c2nc(CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cs2)c1
",3.81462,0.866202530558,3.1846343036908857
"CC(C)[C@@H](O)CCc1nccs1
",2.0926,0.782079529542,2.9739677092502745
"CCOc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
",4.3097,0.525134386648,2.2567664520898636
"CCC(=O)N1CCC[C@H](C(=O)N(C)CCc2cccs2)C1
",2.3976,0.838142418893,2.728152167231581
"OCC1(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
",2.7813,0.754694502519,2.7175365439999446
"CCc1nnc(NC(=O)[C@@H]2NN(c3cccc(Cl)c3)C=CC2=O)s1
",2.1686,0.81204796722,3.4527648341853947
"Cc1cc(/C=C2/C(=N)[N+]3=C[C@H](C)SC3=NC2=O)c(C)n1-c1ccccc1F
",3.70871,0.618949127052,3.7167601096804574
"C[NH+]1CCN([C@@]2(C#N)CSCC(C)(C)C2)CC1
",0.24218,0.745047291609,5.404835446540601
"CCCC1=C[C@@H](C(=O)NC[C@H]2CCCC[C@H]2O)N=N1
",2.1721,0.801718064514,4.1777807263888755
"Cc1cnn(-c2ccc(C(=O)OCC(=O)N3CCCCCC3)cc2)c1
",2.74012,0.798141385913,2.06741854386895
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)Nc1cnc(-c3ccccc3)s1)C2
",2.5298,0.78929329714,5.206208574848048
"C[C@@H](Nc1ncnc2nc(N)ccc12)[C@H]1CCCO1
",1.5864,0.877885490052,3.395042009499994
"COc1ccc(-c2ccc(C(=O)N3CCC(=O)N(CCOc4ccc(F)cc4)CC3)o2)cc1
",3.8478,0.5274591827080001,2.243324284264517
"CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)N[C@@H]2CCCC2(C)C)c1
",2.7762,0.864551595403,2.8950137595247614
"C=CCOc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1
",2.2551,0.636484995085,1.7993656470997088
"C=CCCCN(C)c1ccc2cc(C#N)ccc2n1
",3.5088800000000004,0.589074049897,2.4915104819860563
"Cc1ccc([C@H](C)CNC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1
",3.43942,0.646208021618,2.5469884855389435
"O=C(OC1CCC1)c1cnn(-c2ccccc2)c1
",2.5816,0.775009969444,1.9968515206664712
"N#CN(Cc1ccc(Cl)cc1)c1nccc(-c2ccccc2)n1
",4.284680000000002,0.509658215738,2.340746661607588
"O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cn2ncsc2=S)CC1
",2.79129,0.6199933534969999,2.4829519510021214
"Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)s1
",3.00204,0.6215494048260001,2.311770904427208
"CCc1cc(C#N)c(NC(=O)Cc2cc(C)on2)s1
",2.6598,0.926440028568,2.6178890015796696
"O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1cccc(Cl)c1
",4.1544,0.333765018808,2.2522300434719664
"Cc1ccc(-c2noc(C[S@@](=O)Cc3cccc4ccccc34)n2)cc1
",4.64712,0.495606692389,2.7226070543101457
"C[C@H]1CCCC[C@@H]1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",3.6903,0.858303785104,3.4804108521832515
"COc1cccc(OC)c1OCc1ncc(-c2ccccc2Cl)o1
",4.5912,0.624728109501,2.055699024725806
"O=C(c1cccc2ccccc12)N1CCC[C@H]1c1nc2ccccc2s1
",5.4268,0.464000984155,2.4568844085348664
"Cc1ccc([C@@H](NC(=O)c2cc(C)no2)C(F)(F)F)cc1
",3.32484,0.9283354274,2.760279484873795
"COc1ccc([C@H](C)COC(=O)c2cn(C)nc2C(F)(F)F)cc1
",3.408,0.765932326262,2.8310539814182523
"CN(C)/C=C/C(=O)/C=C\c1ncc(C(F)(F)F)cc1Cl
",3.4114,0.783145449284,3.0082766081635715
"O[C@@H](CC[C@@H]1COc2ccccc21)c1ccccc1
",3.6764,0.877089799147,2.7789322192902053
"Fc1ccc2ccc(NCCc3ccc(-n4cccn4)cc3)nc2c1
",4.2142,0.571397636804,2.1607387621641685
"CC(C)[NH2+][C@]1(CO)CCC[C@@H]([NH+]2CCCCCC2)C1
",0.0908,0.683817546406,5.650514270572256
"COc1ccc(-c2nnc3n2N[C@@H]([C@H]2C=c4ccccc4=[NH+]2)S3)cc1
",-0.5079,0.692719838917,4.293118919426737
"O=C(Cc1ccncc1)NNC(=O)C[C@@H]1OCCc2ccccc21
",1.4756,0.842725493283,2.763221369414872
"COc1cccc(S(=O)(=O)[C@H](C)C(=O)Nc2ccc(F)cc2F)c1
",2.7743,0.8899535541600001,2.4821777684005024
"O=C(Cc1cccs1)NCCOc1ccc2nnc(-c3ccccc3)n2n1
",2.5905,0.498014936465,2.351355577222637
"O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1cc[nH]n1
",3.2894,0.7432570765979999,2.6475211937252183
"Cc1[nH]ccc(=O)c1OCc1ccccc1
",2.26232,0.8547096652989999,2.0613016526058576
"CCNC(=O)Cn1ccc([C@H](C)[NH3+])c1
",-0.0729,0.716307842555,3.7713002558017794
"CCN1C(=O)/C(=C\c2nc(C#N)c(N3CC[NH+](C)CC3)o2)SC1=S
",0.10208,0.618215490282,3.9857088085824413
"O=C(Nc1ccccc1)N1CC(c2nc(-c3ccccc3)no2)C1
",3.3679,0.787631790565,1.9434855512427658
"O[C@H](C[C@@H]1CCO[C@]2(CCSC2)C1)C1CC1
",2.4497,0.823764981213,4.682500163022796
"CC(C)[C@@H](NC(=O)NCCc1cccs1)c1ccccc1
",3.9871,0.8030143397220001,2.4241774605822983
"Cc1ccc(O)c(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)c1
",3.47142,0.507949634762,2.584621930277049
"COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1cccc(OC(F)F)c1
",3.51332,0.713249539363,2.168313072025132
"CCCS(=O)(=O)NC1CCN(C(=O)C2C[C@H](C)O[C@H](C)C2)CC1
",1.5104,0.826465704627,3.489345914812551
"CCc1ccc(N/C(=N/c2cccc(OC)c2)[n+]2sc(C)cc2N)cc1
",4.14512,0.397768614095,3.102624915659087
"CC(C)c1ocnc1COc1cccc(C(F)(F)F)c1
",4.3958,0.799463534502,2.5711675436431847
"O[C@@H]1CCCC[C@@H]1Oc1ccc(NCc2cccc3[nH]ccc23)cc1
",4.4623,0.6165899197029999,2.9219923082001262
"CC(C)[C@H](C)NC(=O)C1CC[NH+](Cc2cccc(Cl)c2Cl)CC1
",2.949,0.826087686184,3.8996406460909943
"COCCN(CC(C)C)[C@@H]1CCC[C@H]([NH3+])C1
",1.1439,0.7513270154880001,3.963992240624508
"CC(C)c1n[nH]c(C(=O)N(CCC(N)=O)c2ccccc2)c1Br
",2.8178,0.8031840001989999,2.7027595531936144
"C[C@H](CNC(=O)Cc1noc2ccccc12)Oc1ccccc1Cl
",3.6074,0.722810740634,2.6331753397923197
"Oc1ccc(Br)cc1C(=S)N1CCN(C(=S)Nc2ccccc2)CC1
",3.8448,0.6755126119949999,2.2687431104995017
"O=C(NC1CC1)c1ccc(-c2cccc([C@@H]3C=CN=[NH+]3)c2)o1
",1.94,0.909713337651,3.7015514281061153
"O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N1CCOCC1
",2.8666,0.620662611658,2.386638686342959
"CC(C)c1ccc(SCCc2cccc[n+]2CC(=O)c2ccccc2)cc1
",5.3152,0.291121310291,2.479520636394234
"C[C@@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)n1cccn1
",1.4287,0.8701009137289999,2.462652634102984
"C[C@@H](NC(=O)[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1)c1ccccc1
",3.0758,0.7511322869239999,3.6412927247435176
"Cc1c(F)cccc1NC(=O)C(=O)NCCCSc1ccccc1
",3.37122,0.469749243114,2.0285588220895665
"NC(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1
",2.0108,0.923798118441,1.9962407290784387
"NNC(=O)Cc1nc2ccccc2o1
",0.3602,0.416794971751,2.2093859703075225
"Cc1ccc(Br)cc1NC(=O)c1cn2cccnc2n1
",3.05252,0.7760857785349999,2.2706558763630973
"CCCC(=O)N1CSC[C@H]1C(=O)N1CCO[C@H](c2ccc(F)cc2)C1
",2.4272,0.821193866535,3.2361584556043006
"COC(=O)c1ccccc1C[NH+](C)C1CCC1
",1.0404,0.799991363652,3.609168998095431
"Cc1c(C(=O)N(C)c2ccccc2Cl)oc2c1/C(=N/O)CC(C)(C)C2
",4.66872,0.597110626762,2.8474193357241537
"Cc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2C)cc1
",4.24322,0.547120753393,2.8158067745217568
"CC(=O)OC1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2cccnc2)CC1
",2.0447,0.694778391348,3.311750133780862
"CCCOc1ccc(NC(=O)CNc2cccc(C)c2)cc1
",3.83442,0.7908835316859999,1.6645299505933515
"CC[NH+](C[C@H]1CCOC1)C[C@H](O)c1ccccc1Cl
",1.3147,0.8353239510670001,4.35568329049144
"Cc1cc([N-]S(=O)(=O)/C=C/c2ccccc2)no1
",2.98892,0.840800644411,3.3179050187520955
"COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1
",2.813,0.665237471906,3.195912803009372
"O=C(N1C[C@@H]2CCCC[C@@]21c1ccccc1)C1(Br)CCC1
",4.2319,0.703279475791,3.7556392038901634
"CCCC[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.1897,0.8356053115530001,3.41924586660144
"CCc1nnc(NC(=O)NCc2cccc(C[NH+](C)C)c2)s1
",1.0667,0.755417157092,3.052617153712811
"CC[C@H](C)[S@@](=O)[C@@H]1Cc2ccc(OC)cc2[C@@H]1[NH3+]
",1.4501,0.907402373386,4.486210314256231
"Cc1nn(C)c(C)c1[C@H](C)N1C(=O)CC[C@@H](C(=O)[O-])[C@@H]1c1ccco1
",1.42074,0.845011341628,4.1870057943049535
"Cc1nnnn1-c1cc(N)ccc1C(=O)O[C@@H](C)C(=O)NCC(C)C
",0.8704200000000001,0.596085737407,2.8901864337928327
"CC(C)Oc1cc(C(=O)NCCC[NH+](C)C)cc2occc12
",1.4844,0.769498374794,3.2477541264175267
"COc1ccc2oc([C@H](C)NC(=O)C(=O)Nc3ccn(C)n3)c(C)c2c1
",2.29922,0.7002605473479999,2.9853998680753278
"O=C([O-])COc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
",0.9758,0.634969683826,2.16200611912768
"[NH3+][C@H]1C=C[C@@H](C(=O)Nc2cnoc2)C1
",-0.2003,0.660408913527,4.730893476842442
"CNS(=O)(=O)c1ccc(N(C)Cc2ccc(C)o2)c([N+](=O)[O-])c1
",2.04072,0.6405202147779999,2.4230633461748265
"CCOc1ccc(NC(=O)c2cccc(C#N)c2)cn1
",2.60428,0.920858065415,1.9288283459987257
"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccncc3)[C@H]2c2cccc(Cl)c2)nc1C
",2.8717200000000003,0.414400090002,3.299216239417283
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(Cl)c(C(=O)[O-])c1
",1.067,0.911358554956,3.5002263021304394
"O=C(COc1ccc(F)cc1F)Nc1ccc([N+](=O)[O-])cc1
",2.8905,0.674443417878,1.7561057027100857
"Cc1ccc(O)c(S(=O)(=O)Nc2ccccc2N2CCOC2=O)c1
",2.45802,0.884242024076,2.29944979595328
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N1C[C@@H](C)O[C@H](c2ccccc2)C1
",1.62082,0.823077717057,3.3242150837575544
"Cc1cc(-c2nnc(NC(=O)CN3C(=O)CCC3=O)o2)c(C)o1
",1.03394,0.847735745101,2.584471744127679
"O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1cccc2ccccc12
",4.4999,0.400267575751,2.7189400154999412
"NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
",4.4313,0.693765429551,2.036836888358449
"Cc1ncsc1C(=O)N1CCC[C@@H]1c1cncc(-n2ccnc2)n1
",2.40452,0.731770338267,3.3708044463379485
"CCCC[NH+](C)C1CCN(C(=S)Nc2ccc(C)cc2C)CC1
",2.77944,0.803291288353,3.6772863535085776
"CCCCc1ccc2c(N)c(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)sc2n1
",2.5425,0.559298462487,2.719477961838022
"O=S(=O)(NC[C@H](c1c[nH]c2ccccc12)[C@@H]1CC=CS1)c1ccc2c(c1)OCCCO2
",4.4105,0.5497793332249999,3.7065923048118714
"CCOc1cccc2cc(C(N)=O)/c(=[NH+]/c3cccc(C(F)(F)F)c3)oc12
",2.2622,0.733667675,3.177918577222637
"COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
",3.4834,0.464277289115,3.557053021503658
"C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2Cl)c1
",3.36502,0.756850911154,2.014734202591418
"Cc1ccc([C@H]2OCCC[C@H]2NC(=O)Cn2cnnn2)cc1
",1.01802,0.924123675509,3.199793652183212
"C[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2
",3.4372,0.787858212218,2.4569417079921667
"O=C1c2cccc3cc(Br)cc(c23)C(=O)N1c1ccccc1O
",4.1085,0.6332636783919999,2.1784770510803426
"COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C)ccc2Cl)c1
",3.0510200000000003,0.823183424734,1.9777964403536556
"CCC[NH+]1CC[C@H](CNC(=O)Nc2cc(-c3ccccc3)nn2C(C)C)C1
",2.5673,0.699838223843,4.113032913927383
"O=C(NC[C@@]1(O)CCSC1)[C@H]1CCCO1
",0.1496,0.744506563922,3.756531779184988
"COc1cccc(Cc2nnc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)s2)c1
",2.196,0.6884560503380001,3.4274114350192515
"Cc1nn(-c2ccccc2)c(C)c1CNc1cccc(C[S@](C)=O)c1C
",4.28816,0.6779309227689999,2.872325605693872
"COc1cccc(NC2CCN(C(=O)c3cc(C)cc(C)c3)CC2)c1
",4.02874,0.882129739309,1.9467771300011272
"O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N1C[C@@H]2CCC[C@H]2C1
",3.0071,0.845303763914,3.269353442393067
"Cc1cccc(C)c1C[NH2+]C[C@H](C)[S@@](C)=O
",1.13384,0.832933707129,4.426404380809903
"COC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CCCOC1
",2.7772,0.86357875264,2.8732762871794293
"CCS(=O)(=O)CCNC(=O)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O
",1.8972,0.753320475449,2.874558596802869
"CCCOC[C@H]1CCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1
",1.3496,0.773732493644,3.9864835672170695
"O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@@H]1CCCN(C(=O)c2ccoc2)C1
",2.1458,0.852856529101,2.9574943660669586
"COCC[NH2+][C@@H](C)[C@H](C)c1cc(C)cc(F)c1
",1.83592,0.759400314903,4.128713068308585
"CN1CCN(C(=O)[C@@H]2CN(c3nnnn3-c3ccccc3)CCO2)CC1
",-0.3585,0.769170999985,2.9183187952008325
"CSCCCCNC(=O)N(C)[C@@H](C)c1ccccn1
",2.9272,0.7747286248980001,2.817255062339376
"CN(C(=O)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)c1ccc(F)cc1
",2.0731,0.893522716069,4.135229762270886
"CCOC(=O)C1(C)CCN(C(=O)c2ccc(-n3cccc3)nc2)CC1
",2.6777,0.798950575108,2.5058692210087106
"CC[C@H](C)[C@@H](C)NC(=O)C(=O)Nc1ccc([S@](C)=O)c(F)c1
",2.0524,0.816169072997,3.466510931386217
"CO[C@@H](c1ccccc1)c1nc2ccccc2[nH]c1=O
",2.6589,0.789606353768,2.597250696549523
"CN(C1=NS(=O)(=O)c2ccccc21)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.3148,0.896487471531,4.2215229190754995
"Cc1cccc(COc2ccc(F)cc2C#CCCl)n1
",3.69842,0.617237202022,2.412323892557429
"COC[C@H](Nc1cc(C)[nH+]c(C)n1)c1ccc(C)o1
",2.21356,0.899551818978,4.1110684150244285
"CCC[C@H](C#N)NC(=O)CCCc1ccc(C)s1
",3.1877,0.8099285941169999,2.9217637276805046
"C[C@H](Cc1cccs1)N(C)C(=O)c1cc(C2CC2)on1
",3.3167,0.833260956258,3.0828891959811253
"COc1ccc(-n2nc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3)c2=O)cc1
",2.3811,0.474515486463,2.045781936086378
"CCO[C@@H]1C[C@@H]([NH3+])C12CCCC2
",0.9661,0.6678784535360001,4.79225098501596
"C/C=C(/C)C(=O)[C@H](C#N)c1ccc(F)cn1
",2.36318,0.732207668151,3.4803377716701935
"CC[C@H]1CCC[C@@H](NC(=O)N[C@@H](CCO)c2cccs2)C1
",3.4396,0.7377464419449999,3.3368397622708867
"O[C@@H](COc1ccc(F)cc1)CN1CC[NH2+]CC1
",-0.5556,0.771903070579,3.5524818105207405
"Cn1cc(Br)cc(NC(=O)NCCC2=CCCCC2)c1=O
",3.1598,0.804824495766,2.5166329294282583
"COc1ccc(-c2cc(=O)n(CCNC(=O)c3cc4ccccc4[nH]3)cn2)cc1
",2.8302,0.52792380791,2.2568275588838635
"CCCNc1cccc(COc2cccc([N+](=O)[O-])c2)n1
",3.3907,0.611296484227,2.0734959281244763
"C[NH+](CCCCCS)Cc1ccco1
",1.3944,0.52373320913,4.4166809643038025
"Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(-c3ccccc3)cc2)n1
",4.06072,0.49894145593,2.486679503083817
"Cc1ccccc1-c1nnc(SCc2ccc(F)c(F)c2)n1C
",4.36102,0.637538371407,2.0388992996010518
"C[C@@H](NC[C@@H](c1ccccc1)C(C)(C)CO)c1ccnc(Cl)c1
",4.1879,0.7178972547139999,3.2948672795087512
"O=C(C[C@@]1(C(F)(F)F)NCC[NH2+]1)c1ccc(Cl)cc1
",1.338,0.8353930336750001,3.93889787243204
"Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)[C@@H]1CCCO1
",1.59002,0.846475810667,2.6900253613757097
"COC[C@@H](C)[NH+]1CCN(Cc2c(Cl)nc3ccccn23)CC1
",0.7231,0.8955403913359999,4.179769285248973
"CSc1ccc([C@@H]2CC(=O)NC(=O)[C@H]2C(C)C)cc1
",2.8108,0.677951632775,3.3131594382251155
"CC[C@H]1CCCCN1C(=O)c1cnc(SC)n1-c1ccc(F)cc1
",4.138,0.750499481647,2.78587908757906
"COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3OC)c(=O)c3ccc(C)nc32)cc1Cl
",4.24522,0.372337416896,2.3559522103560457
"CC(C)C[C@@H](C)NC(=O)c1n[nH]c(C(C)C)n1
",2.0925,0.8282147953460001,3.1704619604522217
"CCc1ccc(C(=O)OCC(=O)C2=c3ccccc3=[NH+]C2)cc1
",-0.4604,0.7899941300810001,3.0442586540927152
"CC[C@@H](C#N)NC(=O)C1(C)CCCC1
",1.98508,0.7504777152140001,3.1952674622795127
"C[C@H]1CCc2nc(CN3CCC(OCC[NH+]4CCCC4)CC3)sc2C1
",1.9276,0.841359176075,4.186307945349641
"CCc1nc(CC(=O)Nc2cn(C)nc2-c2ccccc2)cs1
",3.2872,0.769154004002,2.278776136610197
"CC(C)N(C[C@H](C)O)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1
",4.1504,0.7768301951600001,2.7359589893702485
"CC[C@@H](Nc1nc2ccc(N)cc2o1)c1ccccc1
",3.9732,0.677524038036,2.6498493702895747
"C[NH+](C)C(C)(C)CNC(=O)NC1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C
",1.1392,0.7045030724529999,4.899030947201842
"CC(C)c1csc([C@H](C#N)C(=O)[C@H]2Cc3ccccc3C(=O)O2)n1
",3.22448,0.7860116757369999,3.5474950694227534
"C/[NH+]=C(/NCCc1nc(C)no1)N[C@H]1CC[NH+](C2CCCC2)C1
",-2.23408,0.386420755369,5.2425992829530665
"COc1ccccc1CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@H]2CCc2ccccc2)C1=O
",0.573,0.5721774433219999,4.1854441304228995
"C[NH+](CCCOc1cccc(Cl)c1)C1CCS(=O)CC1
",1.5347,0.814616554276,4.090388097080027
"COc1ccc(-c2nnc3s/c(=C\c4ccc(F)cc4)c(=O)n23)cc1OC
",2.522,0.541038187169,2.2895675202795798
"Cc1ccc([N+](=O)[O-])c(N[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)c1
",1.47972,0.675344153178,4.5911925255437485
"C[C@@H](O)C1CC[NH+](Cc2cccc(Cl)c2Cl)CC1
",2.1691,0.8784233988950001,4.24978434306512
"Cc1ccn2/c(=N/C(=O)c3cnn(C(C)C)c3C)[nH]nc2c1
",1.79774,0.7885603992829999,3.270983886821057
"CN(CC(=O)N(C)[C@H]1CCCC[C@H]1S(C)(=O)=O)C(=O)c1cccs1
",1.6343,0.7940522051860001,3.41104448212257
"O=c1cc(C[C@H]2NN=C(SCc3ccc(Br)cc3)N2c2ccccc2)[nH]c(=O)[nH]1
",3.0085,0.525560620525,3.3747696407922327
"C=CCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C
",1.94462,0.472299678726,2.6834769978231603
"COc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C(C)=O)cc1OC
",3.6499,0.588789564773,2.3786779588638467
"Cc1nc2ccc(NC(=O)c3ccnc(OC4CCC4)c3)cc2o1
",3.71482,0.7693350423090001,2.3277458474682793
"C[NH+]1CCC[C@@H](Cc2cccc(Br)n2)CC1
",1.7014,0.8247258527600001,4.56140767084646
"C[C@H](C(=O)[O-])[C@H](C)c1ccoc1
",0.7691,0.678780884413,4.162542625635063
"CC(=O)N1N=C(c2ccccc2OCc2ccc(Br)cc2)O[C@@H]1c1ccccc1[N+](=O)[O-]
",5.1754,0.333366497376,2.9584002317430205
"c1cc(N2CCCCCC2)ccc1CNC[C@H]1CC[NH+](C2CC2)C1
",2.2238,0.8369736353370001,3.877017813233495
"C(=C/c1ccccc1)\CNc1ccc(N2CCOCC2)cc1
",3.6485,0.886698930285,2.012093986557387
"Cc1ccccc1NC(=O)c1cccn(OCc2ccccc2)c1=O
",3.03782,0.7713246571340001,2.020933928484334
"[NH3+]CCOCCN1CCS(=O)CC1
",-1.6908,0.580728696797,3.7594692718383462
"C[C@H](CC#N)Sc1ccccc1NC(=O)c1cc(C#N)cs1
",4.26636,0.798271995147,3.13049863654284
"O=C(C[NH+]1CCC(OC[C@@H]2CCCO2)CC1)Nc1ccccc1Cl
",1.5214,0.8227338733149999,3.8116699408434425
"CN(C)C(=O)CSc1ccc2c(c1)CCC2
",2.3556,0.750294761004,2.1161853984252548
"O=C(CSCc1ccc(C(=O)[O-])cc1)Nc1ccc(Cl)cc1
",2.5754,0.879095958625,2.1594598336135546
"COc1ccc(OC[C@H]2CCCN(C(=O)c3cn(Cc4ccccc4Cl)nn3)C2)cc1
",3.9196,0.538006868077,2.6862160052909854
"Cc1cccc(C[NH+]2CCN(Cc3cnc(-c4cccs4)nc3)CC2)c1
",2.4142200000000003,0.753945006297,3.3427215973557693
"CC/[NH+]=C(\NCc1ccc(C)c(F)c1)NCc1cn2ccsc2n1
",1.1792200000000002,0.486293495731,3.316997352485002
"COc1c(Br)cccc1CNC(=O)CCCn1cc[nH+]c1C
",2.47832,0.816897396913,3.167515664879064
"Cn1cnc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn(-c3ccccc3)c2c1=O
",1.8059,0.450232540451,2.573380126137744
"CC(C)=CC[C@@]1(CO)CCC[NH+](Cc2ccccn2)C1
",1.5953,0.8081105647769999,4.611149273586273
"CC(C)=Cc1c(C(=O)[O-])nnn1-c1ccc(C(C)C)cc1
",2.1774,0.865119046653,2.9329772236710365
"COc1ccc(-c2nc3cc(Cl)ccc3n2C)cc1
",3.9023,0.6840268167820001,1.77694381531939
"CS(=O)(=O)N1CCC[C@@H](COC(=O)Cn2ccc(N)n2)C1
",-0.3199,0.772459911083,3.0085949672135985
"Cc1nc2sccn2c1C[NH+]1CCC[C@H]1C[C@H](O)c1ccc(F)cc1
",2.51432,0.733155858292,4.538847762630745
"Cc1ccc([C@H](NC(=O)N2CCC[C@H]2C[NH+]2CCC[C@@H]2CO)C2CC2)cc1
",1.65972,0.717254489932,4.521558355454128
"COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
",3.03512,0.474582567115,3.272734451957076
"CC(=O)c1cccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c1
",4.2135,0.797940988141,1.709961692621814
"Cc1nc([C@H]2CCCCN2C(=O)c2cnn(C)c2)ncc1C(=O)N1CCOCC1
",1.35832,0.7834078166830001,3.094221004488777
"O=S1(=O)CC[C@@H](N(CC2=CCCOC2)Cc2ccccc2F)C1
",2.1615,0.774101865052,3.3074358508861987
"COc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1
",2.41462,0.821738600603,3.400137291584256
"C[NH2+][C@H](CCO)c1cccnc1Cl
",0.3517,0.706801789502,4.067331282466645
"CC(C)[NH2+]C[C@@H](O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
",-0.1646,0.585466836467,3.819546691351529
"O=C1C([O-])=C(O)C(=O)c2ccccc21
",0.1955,0.647571187713,2.704172083667846
"Nc1ccc2c(c1)CC[C@@H]2NC(=O)Cn1cnnn1
",0.059,0.779282060581,2.9265204060522687
"Cc1ccc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1Br
",3.91862,0.749419380491,2.400456884707344
"C[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCNc1ccccc1[N+](=O)[O-]
",3.5764,0.644625268143,3.2902789910776047
"CN(Cc1ccc(F)c(F)c1)C(=O)CCC(=O)Nc1nccs1
",2.7986,0.8746762687899999,2.1783553979738333
"CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)cc1C
",5.06924,0.7988703237549999,2.1790360812719527
"CC[C@H]1CC[C@H](C)N1C(=O)c1ccc(Cn2ccccc2=O)o1
",2.8927,0.86462677966,3.2730811552483954
"CCNc1ccc(C)cc1C(=O)N(CC)C[C@H](C)CC
",3.93502,0.790337291064,2.6255291227210535
"CCN[C@@]1(C#N)CC[C@@H]([NH+](C)CC2CCCCC2)C1
",1.50578,0.79756600606,4.799283290491439
"Cc1ccc(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1
",2.34642,0.833402055296,2.69183315997725
"CCNc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)s1
",3.62596,0.768303157518,2.22625526134817
"CC(C)[C@@H](NC(=O)N1CCC(OCc2ccccc2)CC1)c1ccccn1
",4.1695,0.8011666493490001,2.705941458792882
"COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1
",3.3289,0.449576286893,3.0795063342288143
"CC[C@H](CO)N1CCN(/C(=C/C#N)c2ccccc2)CC1
",1.93958,0.8448844440800001,3.0447643836592206
"O=[N+]([O-])c1cc(CNc2cccc(Cl)c2F)cs1
",4.0609,0.655973840411,2.3978612721457626
"C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc2cccnc12
",2.8682,0.831423120001,2.803499272515745
"CC(C)(C)/C(=C/n1ccnc1)c1ccc(C(F)(F)F)cc1
",4.9461,0.7336922340850001,2.7991796528208326
"O=C(NCc1ccnc(Oc2ccc(F)cc2)c1)N1CCOC[C@H]1C1CC1
",3.3334,0.8597315609880001,2.883594713230753
"CCNC(=O)N1CCN(C(=O)c2ccccc2N(C)C(=O)CC)CC1
",1.5467,0.907186100584,2.2075863532334985
"CC(C)Cn1cc[nH+]c1CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N
",1.03628,0.772547332352,3.9351531483501385
"O=C1NCC[NH+](Cc2ccc(F)c(F)c2)[C@@H]1CC(=O)N1CCCO1
",-0.5979,0.801759530582,4.589418115954801
"CC(C)(C)c1nc(C[S@@](=O)Cc2ncn(-c3ccccc3)n2)no1
",2.3967,0.705794598169,3.4785451509274763
"Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1C
",2.50504,0.495699510958,1.9016183787430645
"C=CCNC(=O)NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12
",3.851,0.541506471193,2.8080737880021367
"O=C(Nc1ccccc1)Nc1ccccc1F
",3.4697,0.7967382962299999,1.3544530810556277
"CN[C@@](C#N)(CS[C@H](C)CCO)c1ccccc1
",2.12898,0.794856096758,3.5773476248345237
"CCOC[C@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)C1
",1.5832,0.8668953274150001,2.789348438298788
"CCOc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1
",2.1938,0.781933846964,2.560807204448089
"CCS(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
",1.4607,0.8536826503389999,2.6722297843889944
"CCn1c([C@@H](C)Oc2cccc(Cl)c2)n[nH]c1=S
",3.75399,0.843746227771,2.8257683430651195
"Cc1ccc(-c2nnc(SCc3cccc(C(=O)N(C)C)c3)o2)c(C)c1
",4.34754,0.601338136813,2.1999470869346838
"CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3)s2)CC1
",3.62552,0.520469892678,2.4504147462691708
"CCCNC(=O)c1cc2c(s1)-c1ccccc1CC2
",3.6535,0.88264822452,2.107196915552491
"Cc1ccc([C@@H]2CCCCCN2S(C)(=O)=O)cc1
",2.8717200000000003,0.819633946569,2.362431727680505
"CN[C@H]1c2cc(OC)ccc2C[C@@H]1[NH+](C)CCN(C)C
",-0.0433,0.7874830333480001,4.430519699467917
"CCCc1nnsc1C(=O)N1CCOC[C@@H]1CO
",0.3239,0.873025850412,3.2267356914814087
"CN(CC1CCC1)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1
",1.8145,0.8525143603309999,3.4203538447140005
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1c1cc(-n2cccn2)nc(N)n1
",2.766,0.79036327835,3.345969127326944
"CCc1ccc(C2=CCN(C(=O)/C=C/c3nnc(C(C)C)o3)CC2)cc1
",4.0845,0.733255994839,2.7488051651393377
"Cc1ccc2cc(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)[nH]c2c1
",2.85312,0.9000700615389999,2.5903287566544972
"CSc1ncc(C(=O)Nc2cc(C(C)C)n[nH]2)n1-c1ccccc1
",3.693,0.6748859726299999,2.7123429849854936
"CC(C)C[C@](C)(NCc1csc(-c2ccoc2)n1)C(N)=O
",2.7828,0.818959857809,3.2699936409536505
"NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1
",1.5076,0.6893793716609999,3.0786459226469978
"C=CCOc1ccccc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1
",1.6528,0.763665033035,2.6755879989047853
"CCOc1ccc([C@H](C)NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1
",4.083,0.601985633977,2.773884906601488
"C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1
",0.1196,0.578419884203,3.175007560383019
"Cc1sc2nc(C[NH+]3CCC[C@H](CO)C3)[nH]c(=O)c2c1C
",0.38864,0.7848287794519999,4.486864445089642
"O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",4.6574,0.561932174319,2.4232900641514146
"COC(=O)CCCNc1ccc2c(c1)CCC2
",2.5404,0.626003388171,1.9385064562518581
"O=C(NCC[C@H](O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl
",5.0001,0.632832376244,2.3782219127298045
"CCOC[C@H]1CC[NH+](Cc2cnc3ccc(C)cn23)C1
",1.08402,0.896264783017,4.563783951793728
"O=C(c1c(F)cccc1Cl)N1CCN(c2ccnc(N3CCOCC3)n2)CC1
",2.0681,0.782121475184,2.3199733566284757
"CC[C@@H](C(=O)NNC(=O)N[C@@H](c1ccccn1)C(C)C)c1ccccc1
",3.3029,0.6839731920119999,3.0617459580639093
"CC[C@@H](C)n1ncc(C(=O)NNC(=O)c2ccnc(N(C)C)c2)c1C1CC1
",2.2673,0.7628009715999999,3.155735061863409
"Cc1ncsc1[C@H](C)N[C@H](c1cccc(F)c1)c1ccccn1
",4.42582,0.721008405501,3.2213510207674916
"C[C@@H](NC(=O)C=C(C1CC1)C1CC1)C1(N2CCOCC2)CCCC1
",2.8825,0.7545812949099999,3.761878182601686
"O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cc2c(cc1Cl)OCCCO2
",4.2661,0.8605921445170001,3.95238200343702
"C[C@@H](NC(=O)c1cnn2c3c(cnc12)CCCCCC3)c1ccc2c(c1)OCCO2
",3.6505,0.699389439157,3.0136528029582497
"C[C@H]1CC(C(=O)N(c2ccccn2)C2CCCC2)C[C@@H](C)O1
",3.5608,0.836438252334,3.518676751772727
"CC(C)[C@@H]([NH2+]Cc1cccnc1)c1ccc2c(c1)CCO2
",2.4772,0.914562891512,3.62696333700096
"CCCc1n[nH]c2c1[C@H](c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2
",2.60618,0.800465322094,3.371438878911227
"CCC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
",4.4486,0.432086950089,2.2265675202795805
"CCCC(=O)N1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccccc2)C1=O
",2.4794,0.863715823497,2.881796949891422
"CC/C(C=O)=C\C1CCCCCC1
",3.4921,0.36069960504,2.771999001568078
"CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl
",1.0037,0.608068546862,3.4053023961646
"COCCn1cc(NC(=O)c2ccc(-n3nc(C)nc3C)cc2)cn1
",1.97934,0.7452441690100001,2.3051077908895365
"Cc1cccc([C@H](O)C[NH2+][C@@H](C)CC(=O)Nc2cccc(Cl)c2)c1
",2.66252,0.717815826241,3.500366481592674
"CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1
",2.1953,0.5857612728939999,3.0526025275180846
"CC(C)CC(=O)Nc1ccc(NC(=O)NCC(C)(C)[NH+]2CCC[C@H](C)C2)cc1
",2.8861,0.57424278968,3.8873118993494282
"COC[C@H](C)NC(=O)Nc1ccc(CCSC)cc1
",2.7485,0.803951352617,2.4562806066064304
"CCn1cc(-c2c(-c3ccccc3)ncn2Cc2ccc3nonc3c2)c(C)n1
",4.32642,0.432135244799,2.6573952382633066
"C[NH2+][C@H](c1ccccc1F)c1cc(C)c(F)cc1F
",2.69492,0.875524093634,3.4250058605977216
"CCN1C(=O)Cc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21
",3.0498,0.910594753207,2.1383270325892187
"N#C[C@H]1C(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c2[C@H]1c1ccccc1F
",0.8344799999999999,0.694349991217,3.68237598982256
"COc1cc(C[NH2+]C[C@H]2CCC[C@H](O)C2)cc(Br)c1O
",1.7778,0.767720520476,4.058867752475805
"O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]CCc1ccc(-c2ccccc2)cc1
",3.2254,0.721408997369,3.3867903026407618
"CC(C)C(=O)N1CCN(C(=O)[C@H]2CC[C@H](C[NH3+])O2)CC1
",-0.8973,0.764897759574,3.70688368654174
"C[C@H]1CC(C(=O)Oc2ccc(N3CCCC3)cc2)C[C@@H](C)O1
",3.3958,0.621010207856,3.1240701583661337
"Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCOCC2)cc1
",1.96942,0.79443662261,2.6310458078897145
"O=C(CSc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1
",2.1957,0.793812931977,2.1899324695418585
"Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCc2ccccc2C1
",1.15464,0.90521297111,2.3205310818315805
"CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1
",3.5924,0.8918371051639999,2.717234483459944
"Cc1ccc([C@H](C)NC(=O)[C@@H]2CSCN2)cc1F
",1.97382,0.885172729876,3.1510965479114468
"CC1(C)CCC[C@H]1[NH2+]Cc1cc2c(cc1Br)OCO2
",2.8199,0.920318454905,4.008772527264389
"CO[C@@H](CNC(=O)[C@@H](C)Oc1cccc(Cl)c1Cl)c1ccccc1
",4.2646,0.762031741891,2.8196027617304456
"O=C(C1CC1)N1CCC([NH+]2CCC[C@@H](C(=O)N3CC=CC3)C2)CC1
",0.0807,0.764491575625,4.491196681762394
"N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC[C@@H]3CCCO3)CC2)cc1
",1.68118,0.7292822189329999,2.6936286102790685
"CC(=O)N(Cc1ccc(NC(=O)N(C)CC[C@H](C)O)cc1)C1CC1
",2.4321,0.8046551278820001,2.7422127979863
"CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)NCCOC
",1.395,0.780463182767,3.3091229897570495
"CCC(=O)Nc1nc2cc(NC(=O)Nc3ccc4c(c3)OCCO4)ccc2s1
",4.06,0.5926001995260001,2.2213938694489865
"Cc1cc(NC(=O)[C@@H](C)OC[C@@H]2CCCO2)c(C(N)=O)cc1F
",1.7556200000000002,0.8401796490979999,3.0296131586296298
"CCCCOCC(=O)N[C@H](C)c1nc2cc(Cl)ccc2[nH]1
",3.2102,0.760043043161,2.662413444936925
"O=C(c1ccncc1Cl)N1CCO[C@H](c2ccccc2)C1
",2.9487,0.84841858462,2.531680360960607
"CC(C)CS(=O)(=O)Cc1csc(-c2ccccc2F)n1
",3.52,0.828735224888,2.3305339772096194
"O=C(CCS(=O)(=O)c1ccccc1)NC[C@@]1(O)CCc2ccccc2C1
",1.8866,0.814984381398,2.791307612358072
"COc1ccc2[nH]c(=O)c(CNc3ccc([NH+]4C[C@@H](C)C[C@@H](C)C4)cc3)cc2c1
",3.3411,0.612698475745,4.214446410903965
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N(C)Cc1ccccc1Cl
",4.52894,0.623200137272,2.217811028842089
"Cc1c(C(=O)O[C@@H](C)C(=O)NC2CC2)oc2ccccc12
",2.5651200000000003,0.875559349025,2.472586479149937
"O=C([O-])c1ccc(N2C(=O)C[C@H](c3c[nH]c4ccccc34)C2=O)cc1O
",1.2841,0.6996443289740001,3.1982432031648957
"CN(C)C(=O)C[NH+]1CCCN(Cc2csc([N+](=O)[O-])c2)CC1
",-0.1649,0.621665351638,4.248091749669799
"NC(=O)C1CCN(C(=O)C(=O)Nc2ccc(F)c(F)c2)CC1
",0.6272,0.798979362491,2.073304895648296
"CNC(=O)NC(=O)CCSc1csc(C(=O)[O-])c1
",0.0494,0.766316732834,3.1385237462430915
"O=C([O-])C1CCC(CNC(=O)[C@H]2CCSC2)CC1
",0.412,0.8204713128919999,3.3904216643320875
"COc1cccc(CN(C)C(=O)C(=O)Nc2ccccc2N(C)C)c1
",2.3583,0.849052837799,2.1261208013940345
"Cc1c(CCC(=O)N2CCC[C@H]2C(=O)[O-])c(=O)oc2cc3oc4c(c3cc12)CCCC4
",2.3999200000000003,0.598452425314,3.463468487808469
"O=C(COc1ccccc1[N+](=O)[O-])NC(=O)NCc1ccccc1
",1.9996,0.625040239239,1.8208074646235024
"O=C(COc1ccc(Cl)cc1Cl)Nc1cn[nH]c1
",2.734,0.903113442659,2.07748782418196
"COc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH]c2c1
",3.867,0.487813132425,2.2414033811919225
"Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c1
",2.41006,0.796390857384,3.6714990732432096
"NN1CCO[C@H]2CCCC[C@@H]21
",0.5035,0.5295278842800001,3.581385535139839
"CCCC(=O)NC[C@@H]1CCC[NH+](Cc2cnc(-c3ccsc3)s2)C1
",2.5828,0.7912521624879999,4.361429266568892
"CC(C)(NCc1nc2c(s1)CCC2)c1ccc(Cl)cc1
",4.3101,0.872511316833,2.481316605108038
"O=C(Nc1ccn(-c2ccc(Cl)cc2Cl)n1)c1ccno1
",3.4194,0.7850682450300001,2.45592438966294
"Cc1nc(CC(=O)N2CCC[C@H]2CCc2ccccc2)cs1
",3.61782,0.822714514164,2.532760803106114
"Cc1ccccc1CNC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
",2.69426,0.857480676723,2.0614933176246057
"COc1ccc(NC(=O)NC[C@@H](O)c2ccc(Cl)cc2)c(C)c1
",3.51212,0.7653676513869999,2.271334911200885
"CCN(CC(C)(C)O)c1ccc([C@@H](C)[NH2+]C)cc1Br
",2.3005,0.8416191628599999,3.953577245213107
"CN(c1ccc(C(N)=O)c(Cl)c1)S(=O)(=O)c1ccccc1
",2.264,0.938308952969,1.9391415961406704
"COc1ccccc1N1CCC([NH2+][C@H]2CCCN(C3Cc4ccccc4C3)C2)CC1
",2.8592,0.8226159627390001,3.5386630154985173
"CCn1nccc1C(=O)C(C)(C)[NH+](CC)CC
",0.789,0.7564876424529999,3.8466511972251727
"Cc1cc(C)n2nc(CC(=O)N(C)CCOCC3CC3)nc2n1
",1.16864,0.725790062049,2.688819821050757
"CNS(=O)(=O)c1cccc([C@@H](C)N[C@H]2CCN(C)C2=O)c1
",0.476,0.845738313143,3.0981038192747783
"C[C@@H]1OCC[C@@H]1C(=O)N1CCC2(CC1)NC(=O)NC2=O
",-0.388,0.664595259403,4.080781262955604
"C[NH2+][C@@H]([C@H](C)c1ccncc1)[C@@H]1Cc2ccccc21
",2.0868,0.891752081963,4.012246414034562
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc2nc(C)oc2c1
",3.33752,0.8702756205750001,3.645620167548192
"CCNC(=O)NCC1CCN(C(=O)c2cccnc2)CC1
",1.2529,0.8865318525589999,2.045877466586017
"O=C(CS(=O)(=O)c1nc2ccccc2[nH]1)Nc1ccc(Br)cc1
",2.7378,0.70833909816,2.1942339741572656
"O=C(c1ccccc1Cn1cncn1)N1CCO[C@@H](c2ccc(F)cc2)C1
",2.6792,0.709418904321,2.744516277158548
"Cc1ccoc1[C@H](C)NC[C@@](C)(O)c1ccc(F)cc1
",3.28542,0.866241611666,3.292936553674608
"O=C(CC[NH+]1CCC[C@H]1c1ccsc1)N1CCN(c2ncccn2)CC1
",0.9968,0.862800457306,4.181604973021555
"Cc1[nH]c(C)c(S(=O)(=O)NCCC(=O)Nc2ccccc2)c1C(=O)N1CCCCC1
",2.56474,0.622882279976,2.2855993074634657
"CCOc1ccc(N2C(=O)N=C([O-])/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1
",0.9115,0.6151775885490001,3.4830915687972475
"COc1cccc(-c2cc(=O)[nH]c(NCc3ccc(F)cc3F)n2)c1
",3.3358,0.7320083705920001,2.3474029154832508
"C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc(F)cc1
",1.6130000000000002,0.895207305256,2.623431969583933
"C[C@@H](Cc1ccc(O)cc1)[NH+](C)Cc1cnn(-c2ccc(F)cc2)c1
",2.3629,0.7239820861669999,3.689442529277107
"CC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)c1nc(-c2ccccc2)c[nH]1
",4.4596,0.537860914272,3.3110113335485987
"Cc1ccc(NC(=O)N(C)C)c(C(=O)Nc2ccc3c(c2)nc(C)n3C)c1
",3.53594,0.727593688116,2.2183238828359433
"Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)[O-])c(N)c12
",2.26582,0.7837673099410001,2.7286247875409235
"O=C(NCCc1nc2cc(F)ccc2[nH]1)c1ccccc1Cl
",3.3279,0.7611847798810001,1.972507972571373
"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCOCC1
",2.7398,0.907167341256,2.6643556645620645
"C[C@@H]1CSc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2NC1=O
",3.8211,0.8194943411560001,2.8363666441401456
"CC(C)(C)CC[NH2+]C[C@]1(C)CCCO1
",1.5551,0.690989787579,4.562167057421213
"C[NH+]1CCN(c2cc(NC(=O)c3ccccc3)c(Cl)cc2N)CC1
",1.5092,0.7459707743260001,3.0597959261619634
"Cc1ccc(Cc2nc(C(=O)N3CCC[C@@H]3[C@H]3CCCCC3=O)cs2)cc1
",4.4062199999999985,0.753509801212,3.1074252139350684
"CCOc1cc(NC(=O)C(=O)N[C@H]2CCC[C@@H]2SC)ccc1C
",2.73252,0.807412511458,3.132553577585674
"CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(Br)cc1O
",1.7513,0.867611769333,2.9398624560543865
"O=C(Cc1ccccc1O)NCCNC(=O)c1ccc(Cl)cc1
",2.1343,0.7116773359049999,1.784245098417621
"O=C(NC[C@H]1CCCO1)Nc1ccccc1Oc1ccccc1
",3.7794,0.8567070826350001,2.276795106336632
"CC(C)(C)OC(=O)c1ccc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1
",3.4255,0.754951153171,2.9026984679862853
"CCC[NH+]1CCC[C@@H]([C@@H](C)Nc2cc(C)ccc2OC)C1
",2.5089200000000003,0.840900084172,4.367759019115736
"C[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)C(=O)CCC2)Cc1cccs1
",3.2006,0.781988661805,2.852922996973456
"CC[NH2+]Cc1ccc(Br)cc1N1CCC(O)CC1
",1.4935,0.8925664203210001,3.2389330730507386
"COc1ccc(NC(=O)C2=Cc3sc4c(c3CS2)CC[C@@H](C)C4)cc1OC
",5.1165,0.742188668786,3.1585469148752616
"C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@H]12
",4.05218,0.590546271147,3.21845238339702
"O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1
",2.5786,0.446805066968,2.8456895624791745
"NC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2F)c(F)c1
",2.8059,0.904337859571,2.7291264141241367
"COCCS(=O)(=O)N[C@@H](C)Cc1cc(C)cc(C)c1
",1.80024,0.8367508735979999,2.682424412633921
"COCCn1nc(C)c(NC(=O)NCC(F)(F)F)c1C
",1.83014,0.876170540954,2.3934864775394797
"CC(C)Cn1cc(C(F)F)c(C(=O)N[C@H]2CCCc3ccc(F)cc32)n1
",4.4232,0.815856656445,3.200330637306096
"C[NH+](C)CCCOc1ccc(NC(=O)c2cc(C#N)cs2)cc1
",1.78548,0.766197758868,3.076990187175017
"CCN(CC)S(=O)(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C
",1.8248,0.841710961556,2.8803285581789067
"C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H](C)[NH+](C)C1CC1
",0.3784,0.599369346621,3.8594228378894737
"COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1C[NH+]1CCOCC1
",1.4645,0.441281663506,3.3457022931989684
"COCC[NH+](C)CCn1c(CCl)nc2cccnc21
",0.3312,0.762121314391,4.049628937520799
"Cc1nnc(NC(=O)[C@@H](C)n2ncc(Br)c2C)s1
",2.3136400000000004,0.938688921883,2.9540525628453413
"O=C(C[NH+]1CCCCCCC1)NCc1cccc(C(=O)NC2CC2)c1
",1.044,0.732037163681,3.1101358515612567
"CCOC(=O)CN(C(=O)c1cc(C(C)C)no1)c1ccc(F)cn1
",2.542,0.752860102731,2.6791796571368724
"COc1ccc([C@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccco2)cc1OC
",3.7876,0.681719613725,2.995835096200077
"N#Cc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1
",4.3735800000000005,0.643293176889,2.2242257356497728
"CCNC(=O)NC(=O)[C@@H](C)Sc1ccc(Cl)nn1
",1.4563,0.827739443142,2.869260412138903
"Cc1nn(C[C@@H](C)C(=O)N2CCC[C@@H](c3nc4ccccc4cc3C(N)=O)C2)c(C)c1C
",3.49776,0.6513472444889999,3.3718964442636112
"Fc1cccc(C[NH+]2CCCC[C@H]2c2cn[nH]c2)c1Cl
",2.5123,0.8946477076,4.601130370891872
"COc1ccc(F)c(NC(=O)NCc2ncc(C(C)(C)C)o2)c1
",3.4415,0.8852030110789999,2.3245617509958105
"O=C(CN1CCCOC1=O)NCc1cccnc1
",0.5401,0.8615951922220001,2.1601988579445788
"CSc1nnc(-c2ccc3ccccc3n2)s1
",3.4752,0.646030341145,2.2231847356867096
"CC(C)c1ccc(-c2[nH+]ccn2CCn2ccnn2)cc1
",2.3843,0.7215404298970001,3.4637573657032914
"CC(C)[NH2+]Cc1ccccc1F
",1.2975,0.7081986569300001,3.183049253715529
"Cc1cc(C)n(-c2ccc(C(=O)N3CCN(CC(N)=O)CC3)cn2)n1
",0.12724000000000002,0.8739314512080001,2.2309011262865326
"Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(Br)c1
",4.37282,0.616591815694,2.097314640095334
"COCC(=O)N1CCN(Cn2nc(C)c([N+](=O)[O-])c2C)CC1
",0.15624000000000002,0.582296124948,2.3799856648790634
"Cc1ccc(C(=O)NCC[NH2+][C@@H](c2ccccn2)C2CCCC2)cc1F
",2.75382,0.745613226364,3.4174316373060964
"O=C(COc1ccc(Cl)cc1Cl)N1CCCSC[C@@H]1C[NH+]1CCCCC1
",2.7751,0.7941485164409999,3.9336384065368666
"COC(=O)[C@@]1(F)CCN(C(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1
",2.24726,0.480013861396,3.411371039744541
"Cc1c(C)c2c(OCC(=O)NCc3ccc4c(c3)OCO4)cc3c(c2oc1=O)CCC(C)(C)O3
",3.93734,0.55111192751,2.82693349626917
"C[C@H]1CCC[C@@H](N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C)C1
",3.1739,0.911547650298,3.1715954045087518
"COc1cccc(N2C(=N)C3=C(C)N=NC3=N[C@@H]2SCC(=O)N2CCC(C)CC2)c1
",3.90607,0.746917676671,3.74315339325031
"C=CCN(CC1CCCCC1)C(=O)N[C@@H]1CCCn2nc(CC)nc21
",3.4533,0.7861872031589999,3.3667062301729236
"O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ncccn2)CC1
",1.8753,0.652569712228,2.3726460607102187
"CCc1ccc([C@H]2C[NH+]=C(N)N2C[C@@H]2CCCO2)cc1
",0.18,0.844291045018,3.8499550393268858
"O=C(CSc1ccc(F)cc1)Nc1nc2c(s1)CCCC2
",3.8918,0.839991733956,2.1315689672165323
"CC(=O)N1CCN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC1
",1.1892,0.908698363838,1.9638947701289435
"C[C@@H](C(=O)[O-])[C@@H](C)C(=O)c1cccc(Cl)c1
",1.5448,0.75628424589,3.3204372456195124
"COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)[C@H]2C[C@H]2C)cc1
",1.5724,0.816081922763,2.7654019892471164
"CC[C@H]([NH2+][C@@H]1CCC[C@H]([NH3+])C1)C(C)C
",0.5375,0.678236381559,5.720625189069318
"CCC1CCC([NH+](C)C[C@@H]2CCC(C)(C)[C@@H]2[NH3+])CC1
",1.5166,0.782164027287,5.319936150451992
"COc1ccc(NC(=O)c2nnc(C3CCN(C(=O)C4CCC4)CC3)s2)cc1
",3.3051,0.8178266486560001,2.251358313893432
"COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1
",3.7944,0.505389305146,3.019921783811274
"O=C([C@@H]1C[C@H]1C1CC1)N1CCc2cc(F)ccc2C1
",2.7565,0.795062902998,3.1258886295466137
"CO[C@@H](C)[C@@H]([NH3+])CCC[C@@H]1CCCO1
",0.9811,0.707653839894,4.230530514513103
"O=C(NCc1ccccc1)N[C@@H]1CCCOc2ccccc21
",3.3997,0.893622797953,2.292176723964104
"CC[C@@](C)(NC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)[O-]
",2.3422,0.937260296498,3.2512032847581214
"Cc1cc(CN2CC[NH+]([C@H](C(=O)N3CCCCC3)c3ccccc3)CC2)no1
",1.4373200000000002,0.857594875942,3.7115993585463753
"CCOC(=O)c1nn(-c2ccccc2)cc1CN1CCOC[C@@H]1C1CC1
",2.6598,0.7430739701669999,3.0018956373060965
"Cc1ccc(NC(=O)CCNC(=O)Nc2ccc3c(c2)COC3)nc1
",2.57052,0.778092303314,2.2868550823304883
"O=C(Cc1ccccc1Cl)N(Cc1cccs1)C[C@H]1CCCO1
",4.1518,0.753342042906,2.6241404328713767
"Cc1ccc(C)c(N2CCN(C(=O)[C@H](c3ccccc3)N3Cc4ccccc4C3=O)CC2)c1
",4.34934,0.5816844180080001,2.720291484738532
"CC(=O)c1cccc(NC(=O)CCCc2nnc3ccccn23)c1
",2.8933,0.702252755479,2.0880548775686147
"O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1
",3.2398,0.658906558549,2.387107493909188
"Cc1c(Cl)cccc1NC(=O)Cc1ccc(N2CCCC2=O)cc1
",3.95642,0.882650133468,1.8940332564787048
"Cc1nn(C)c(C)c1CNC(=O)c1ccc(Br)o1
",2.3224400000000003,0.947306567687,2.2804493349401103
"O=C(C1CCCCC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
",4.0836,0.855427128496,2.2434241505861774
"CCC(=O)Nc1ccc(OC(=O)COc2ccc(Br)cc2Br)cc1
",4.5445,0.488857826304,1.9529322299372056
"O=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1cccc(Br)c1
",3.9679,0.4907539141390001,2.310849089042165
"Cc1ccnc(N2CCCC[C@H]2C(=O)[O-])n1
",-0.10618,0.716923289042,3.2023869308830744
"CCN(Cc1cnc2c(C)cccn12)C[C@@H](C)C(=O)OC
",2.27372,0.766961816759,3.0200872749059045
"Cc1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1C
",2.41984,0.889115211878,1.7214698893431244
"COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccc(Cl)cc2Cl)CC1
",2.8009,0.4526966167530001,2.25638499656813
"Cc1c(C(=O)N[C@H](C)c2ccc3c(c2)NC(=O)CO3)cnn1C
",1.55042,0.908227173505,2.8258322669701155
"O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1c1ccc(F)cc1
",5.5383,0.487557930811,2.1022383306661414
"CC[C@H](Cc1ccccc1)N(C)Cc1cnnn1C
",2.2682,0.798444079349,3.029139193931055
"Cc1cccc2nc(CS(=O)(=O)c3ccc(C(C)C)cc3)cc(=O)n12
",3.10022,0.711177211684,2.345756921795372
"O=C(NC[C@@H]1CCCO1)c1cccc(CNc2nc3ccccc3o2)c1
",3.3487,0.698927250502,2.6330020908525498
"CC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(=O)[C@@H](C)c1ccc(C)cc1)C2
",3.15682,0.793599638623,3.3499262460673997
"COc1ccc(NC(=O)[C@H](C)Oc2ccc(/C(C)=N\O)cc2)cc1
",3.2994,0.475853405034,2.3031801917865296
"COc1ccccc1[C@H](O)CNC(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.5105,0.630109104898,2.4935274833009853
"O=C(CCCn1sc2ccccc2c1=O)NCc1ccc(F)cc1
",3.2987,0.732931116886,2.1940120682040654
"CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC[C@@H](C)CC3)cc(C3CC3)nc21
",2.8804,0.850974069224,2.966629530902124
"Cc1cccc(C(=O)N2C[C@@H](C)OCC2(C)C)c1F
",2.77362,0.7766029859710001,3.1496099329959115
"C[C@@H]1[C@H](c2ccccc2)CC[NH+]1Cc1cnc(N2CC[NH+](C)CC2)nc1
",-0.2278,0.824399706187,5.098479153569583
"O=C(CC(F)(F)F)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
",3.4411,0.743425128111,2.3189738538574702
"CCN(Cc1cccc(C)c1)C(=O)NCC#Cc1ccccc1
",3.5782199999999995,0.839322355342,2.187647465281525
"CNS(=O)(=O)c1cc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)ccc1C
",2.78572,0.673752881989,2.0526394173535767
"Cc1[nH]c([C@@H]2CC(=O)N(C(C)C)C2)[nH+]c1-c1ccc(F)c(F)c1
",2.80672,0.922768866864,3.953245041695389
"COc1ccc(CCCC(=O)N2CCC[C@H](CS(N)(=O)=O)C2)cc1F
",1.6841,0.794917489825,2.7695369157916545
"COc1nc(-c2ccc(Cl)cc2)oc(=O)c1-c1ccccc1
",4.0308,0.705883531203,2.072013467076866
"O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(O)c(Cl)c1
",3.6194,0.861067440668,2.245512764500756
"CCN1C[C@H](C(=O)N2[C@@H](C)COC[C@@H]2C)CC1=O
",0.4906,0.7350376660100001,3.609791426543348
"Cc1noc(C)c1[C@H](C)NC(=O)C(=O)Nc1cnc2ccccc2c1
",2.65554,0.7130301631229999,2.857498922480616
"COc1cccc(C[C@@]2(CCC(=O)N3CCCC[C@@H]3CO)CCC(=O)N2)c1
",2.0401,0.7691350728380001,3.2376664803609514
"CCn1nc(C)c(CO)c1C
",1.01214,0.699722560186,2.2529483469073104
"O=C(N[C@H]1CC=CCC1)N1C[C@H]2CC=CC[C@H]2C1
",2.7027,0.7056602488060001,3.8227301309656103
"Cc1ccc(C(=O)[O-])c(Cl)c1
",1.0119200000000002,0.638562064926,2.462698479533304
"O=C(Nc1ccc(O)cc1)c1ccc(-n2ccnn2)cc1
",2.2252,0.7227472191519999,1.969051438843268
"O=C(Cc1cccs1)N1C[C@H](O)[C@@H]([NH+]2CCCCCCC2)C1
",0.7113,0.875461813718,4.3448922098755185
"C=CCOc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
",4.9861,0.45006758986,3.507360554379302
"C[C@@H](CCC(=O)N1CC[C@@H](C(N)=O)c2ccccc21)c1ccccc1
",3.5761,0.884707469848,2.984856613784149
"COc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(C)cc2)ccc1O
",2.62682,0.6288712140470001,2.43946767743521
"Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1
",3.06354,0.565111375821,3.624800402777008
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1Nc1ccc(Br)c([N+](=O)[O-])c1
",3.5827,0.657520913282,3.6746682309364473
"C[C@@H]([C@H](C)C[NH3+])N(C)Cc1ccc(Br)cc1
",2.1474,0.886228446779,3.5594258477150915
"CC[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)C1
",0.6706,0.768950568012,3.4437584148125504
"CC[NH2+][C@@H]1CCC[C@@H](N2CC[C@H]([NH+]3CCCC3)C2)C1
",-0.3661,0.7399121030500001,5.8246402501983985
"COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O
",0.9955,0.5144722826899999,3.5185333418795715
"COc1sc(CN2CCOC[C@@H]2C2CC2)cc1Br
",3.13,0.8343512147930001,3.5229239267755283
"O=C(CSc1cccc2cccnc12)NC(c1ccccc1)c1ccccc1
",5.2327,0.445772379395,2.0157741804365266
"N/C(=N/O)c1c(F)cccc1NC(=O)N1CCOCC1
",0.7843,0.328180306771,2.300102333852976
"O=C(Cc1ccccc1-c1cccnc1)N1CCC2(C=Cc3ccccc3O2)CC1
",4.7581,0.612832375702,3.0326623240551287
"Cc1cc(F)cc(NC(=O)c2c(O)cccc2O)c1
",2.79762,0.773281140445,2.0554572275481853
"C[C@H](NC(=O)c1ccc(-n2ccnc2)nc1)c1ccc2c(c1)CCCC2
",3.6371,0.7640429625540001,2.7357918721239103
"CCc1ccc([C@H](O)C2(C[NH3+])CCCC2)o1
",1.6777,0.823689668058,4.044959238575381
"O=S1(=O)C[C@H]([C@@H](CCl)c2ccc(F)cc2)c2ccccc21
",3.7192,0.78357862779,3.3640680956763447
"Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1
",2.75222,0.6931808025480001,3.392007678106116
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)CCc1ccccn1
",2.2523,0.67050550456,2.8536253142711256
"Cc1nn(C)c2c1nc([C@H](C)Cl)n2CCc1ccccc1
",3.62072,0.672355018201,2.9724405635809936
"CC(C)[C@@H](Sc1nnnn1C(C)C)C(=O)N[C@@H]1CCCC[C@H]1C
",3.0656,0.796937732715,3.583627233493869
"COc1ccc(CNC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccc(C)nc32)cc1
",2.86272,0.435361384422,2.3327541693460923
"Cn1c(C[NH+]2CCCCC2)nnc1C1CCN(c2nccs2)CC1
",1.2244,0.914531448365,3.7353441799380143
"COc1ccc(C(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1
",3.1717,0.26240479228700003,2.3730563225414105
"CCN(Cc1ccccc1)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",2.5552,0.865690112307,3.56820086950791
"CCN(C1CC1)S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F
",0.5013,0.809480467463,2.9108734876991296
"O=C(NCCc1c[nH]c2cc(F)ccc12)c1cc2ccccc2oc1=O
",3.3859,0.543321731916,2.161612258694431
"O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)N1CCc2ccccc21
",4.1886,0.627919988725,2.1128920400709483
"Cc1nc2sc([C@H](c3cccc(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
",3.99462,0.500752407331,2.9682171461725773
"CC[C@H]1CCCC[C@H]1[NH+]1CCC(OCCC[NH3+])CC1
",0.6511,0.6962276058619999,5.203566205304191
"CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21
",3.03722,0.8090733001739999,2.328864839176898
"O=S(=O)(c1ccccc1)N(Cc1cccc(F)c1F)c1nccs1
",3.8168,0.6685527086190001,2.3041950211845883
"COc1cc(/C=C(\C#N)C(=O)c2c[nH]c3cc(Cl)ccc23)cc(Cl)c1OC
",5.28178,0.345872929546,2.4693388849149454
"O=c1cc(CN2CCN(CC(F)(F)F)CC2)[nH+]c2sccn12
",0.855,0.8496090750920001,3.5787598336135567
"CCCc1cc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)n(C)n1
",2.4323,0.894015358259,2.3167522112578998
"Nc1cc([S-])c([NH3+])cc1S
",0.3367,0.306907577592,5.232446289752437
"C[C@]([NH2+]Cc1nc(-c2ccsc2)no1)(C(=O)[O-])C(F)(F)F
",-0.0676,0.8567401073440001,4.285477055723998
"CCCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1cccc(OC)c1)S2
",3.7761,0.604734892342,3.24873584159869
"CN(C)C(=O)c1cccc(CN2CCc3c([nH+]cn3C)C2)c1
",1.0993,0.8627847047849999,3.2285124390726123
"COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CC[C@H](C[NH3+])O1
",0.7639,0.908961007244,3.66266228081324
"COc1ccc(Cc2noc([C@H]3C[C@@H]3c3ccccc3C)n2)cc1OC
",4.25712,0.637864353941,3.00739245753704
"C[C@@H](CCCO)Nc1ccc(Cl)cc1C(=O)[O-]
",1.2764,0.8135113477770001,3.077871325000717
"COc1cc2c(cc1NC(=O)c1cc(OC)c(OC)c(OC)c1)CCCC2
",3.8521,0.808930554188,2.044842358599155
"C[C@H](NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccc(N(C)C)cc1
",2.6565,0.9001269071349999,3.311811649078285
"O=C(O[C@H]1[C@H](Oc2ccc(O)cc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1
",-0.0721,0.42861225875,3.567929045984049
"CCOc1ccccc1[C@@H]1C[C@@H]1[C@@H](C)O
",2.5696,0.8182191017720001,3.1046986013019757
"CCS(=O)(=O)[N-]c1ccc(NC(=O)c2cccc[n+]2[O-])cc1OC
",1.9358,0.635170942884,3.422546090703305
"CCCOc1ccc(N2C(=O)C[C@H](N3CCC[C@H](C(N)=O)C3)C2=O)cc1
",1.3046,0.7818528712809999,2.9355354206561124
"O=C([O-])[C@@H](NC(=O)[C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1)C1CC1
",-1.0843,0.722207805598,5.017529207988563
"CC(C)C(=O)N1CCC(C(=O)O[C@H](C)c2ccccn2)CC1
",2.5804,0.800288815014,2.7076617370594573
"COCC[C@@H](C)NC(=O)N[C@@](C)(CO)C1CCCCC1
",2.0419,0.6736651806530001,3.43076368654174
"O=C(CSc1nnc(-c2ccccc2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1
",3.3557,0.276960387198,2.2569330624297383
"Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
",3.3438,0.602444687765,2.231227317198103
"O=[S@](Cc1ncn(-c2ccccc2)n1)c1ccc2ccccc2c1
",3.7283,0.555328997373,2.8974632855269284
"CCN(CC)C(=O)c1cccc(NCC(=O)Nc2c(C)cc(C)cc2C)c1
",4.14446,0.743199019708,2.0590519493640103
"CNC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1N1CCCC1=O
",1.5557,0.890300721993,2.612368454094897
"CC(C)Oc1ccc([C@@H](C)Nc2cncc(C(N)=O)n2)cc1
",2.5358,0.853778259236,2.7144236538312114
"O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1c2ccccc2cc2ccccc12
",4.0122,0.29164586301,2.0765467117832834
"CCn1ncnc1C[C@H](N)[C@@](C)(CC)[NH+]1CCCC1
",0.0152,0.784380451892,4.942301014645791
"C[C@H](NC(=O)c1cn2cccnc2n1)c1nc2ccccc2[nH]1
",2.0966,0.608951193126,2.9045415809770048
"C[NH2+][C@@H](c1ccccc1)c1ccc(F)cc1
",2.1083,0.812125592977,3.0627632519533083
"O=C(c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1
",2.7829,0.682873369533,2.2445175154389343
"Cc1c(C(=O)NCCCn2cc[nH+]c2)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2
",3.14752,0.417262183807,3.3641729464093144
"CCCc1nc(N2C[C@H]3CCCC[NH+]3C[C@@H]2C)sc1C[NH3+]
",0.4834,0.867270845362,5.4975343776555015
"Cc1ccc(NC(=O)N2CCCC[C@@H]2CO)cc1Br
",3.13622,0.8649911067020001,2.5092878635004805
"O=C(c1ccoc1)N1CCN(C(=O)c2cc(-c3ccncc3)[nH]n2)CC1
",1.6629,0.78065103131,2.467938396346252
"COc1ccc([C@H](CNC(=O)c2n[nH]c(C3CC3)c2Cl)[NH+](C)C)cc1
",1.5647,0.70521009462,3.7603596582665695
"NC(=O)C1([NH2+]Cc2cc(-c3ccccc3)no2)CCCC1
",1.2031,0.8763145549529999,3.3088393329164063
"COc1cccc2c1OC[C@H](NC(=O)[C@H]1CN(C)CCO1)C2
",0.4455,0.896688218608,3.3207571824029927
"CC(C)=CC(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
",3.9499,0.402083576613,2.2342387078850763
"C[C@@H]1CCc2c(sc3nc(S[C@H](C)C(=O)NCC(F)(F)F)n(C[C@@H]4CCCO4)c(=O)c23)C1
",3.9209,0.47552458194,3.6573908747273087
"COc1ccc(NC(=O)[C@H]2CCCN(c3nccc(C)n3)C2)cc1OC
",2.65732,0.8842338167329999,2.51065917160963
"CO[C@H]1CCC[C@@H](C(=O)NCCc2nc(C)ncc2-c2onc(C)c2C)C1
",2.92076,0.8311166683319999,3.5476622740409542
"CN(C)C(=O)c1ccc(CN[C@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)[nH]1
",4.1612,0.7877607653859999,3.4546144683729394
"CCC(C)(C)NC(=O)C[NH2+][C@@H](C)c1cc(C)sc1C
",2.29414,0.827960051986,3.986982475982337
"C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(F)c3)CC2)C1=O
",2.9546,0.617972194299,3.021304621576028
"CC(=O)Nc1ccccc1[C@H]([NH3+])CO
",-0.0797,0.649717517629,3.21232009385846
"N#CCC(=O)NNC(=O)c1ccccc1C(=O)[O-]
",-1.27522,0.679136005434,2.6459934479699374
"Cc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C(C)C)cc1
",3.62912,0.7548690680310001,2.0275528613120706
"CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CC[C@H](C)[C@@H](O)C3)cc(C3CC3)nc21
",0.825,0.842674807157,3.3878930213874914
"CC1(C)CCN(c2ncccc2C[NH3+])C1
",1.0598,0.79667704185,3.151705646276445
"N#Cc1ccccc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1
",3.03318,0.597521345833,2.3433166207920277
"COC(=O)c1cncc(N2C[C@@H]3C[NH2+]C[C@H]3C2)n1
",-1.1074,0.7085811237899999,4.3870306544203235
"O=S(=O)(Cc1cc(-c2ccccc2)on1)Cc1coc(-c2ccccc2)n1
",4.1116,0.481344698261,2.390437354243085
"CCn1c([C@@H](C)[NH2+]C[C@@H](C)CN2CC[NH+](C)CC2)nc2ccccc21
",0.147,0.769474276946,4.791508618117843
"CCc1ccccc1OCC(=O)N1CC[C@](F)(C(=O)OC)C1
",1.7414,0.7834589585770001,2.9065152049030907
"CC(C)(C)C1CCC([NH2+]CCC(=O)N2CCCC2)CC1
",2.1672,0.845011181574,3.35189326791891
"Cc1c(C[NH+]2CCC3=C(C2)[C@H](c2ccccc2)[NH+]=N3)cnn1C
",0.058920000000000014,0.850342338268,5.103957951150542
"O=C(NC1(c2ccc(Br)cc2)CC1)c1csc(-c2ccccn2)n1
",4.3867,0.6770523865289999,2.4048769511472092
"Cc1ccc2nc(/C(C#N)=C/c3c[nH]nc3-c3ccc(F)cc3)[nH]c2c1
",4.4647,0.5154001215699999,2.819577797155969
"CNC(=O)CCOc1c(F)cc(C[C@H](C)[NH3+])cc1F
",0.6526,0.813505018658,3.3707112904619763
"O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCc1ccccc1
",4.7345,0.318205423544,2.2051869469785874
"CCOCC[S@](=O)Cc1cc(=O)n2c(C)csc2n1
",1.34962,0.763873946243,3.4298245833843684
"O=C(CCCCO)N1CCO[C@@H]2CCC[C@@H]21
",0.9289,0.737613405624,3.0782738915822456
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NCc1cc[nH+]c(N(C)C)c1
",2.71084,0.6969329603829999,3.1618478275041313
"O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1
",0.1486,0.769787398841,3.689877722311893
"CC(C)N1C[C@@H](C(=O)NCc2ccc(NC(N)=O)cc2)CC1=O
",1.0503,0.7657347483720001,2.533319766970114
"C=CCO[C@H](C)C(=O)N(C[C@H]1CCCO1)c1ccncc1
",2.1847,0.72453968094,3.3877884346593934
"CCc1noc(C)c1C(=O)Nc1cccnc1N1CCCCC1
",3.18302,0.924535652734,2.2726418708759315
"CS(=O)(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1
",3.4956,0.783541731555,1.6301075836247207
"CC(C)Oc1cccnc1C(=O)Oc1ccc(OC(F)(F)F)cc1
",3.9866,0.586689838371,2.216976160633376
"CN(Cc1cnn(C)c1)C(=O)Nc1cccc2cnccc12
",2.6322,0.804986520328,2.2715805000439
"O=S(=O)(Oc1cccc(I)c1)c1ccc2c(c1)OCCCO2
",3.2202,0.542434462197,2.3063695110329103
"CC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)C#N)o2)cc1
",3.21808,0.625607333555,2.647690192677789
"Cc1cccc(=O)n1CCC(=O)N1CC[C@](C)(O)[C@H](C)C1
",1.16622,0.92069127938,3.3007507828375324
"Cc1ccc(Oc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
",4.54022,0.8095348144519999,3.6591160946576617
"C#CCOc1ccc(F)cc1NC(=O)N[C@H]1CCCC[C@H]1[S@](=O)CC
",3.039,0.752146711065,3.686201114279097
"Cc1cccc(OCCn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1
",2.02022,0.7922463660340001,2.1134672708461992
"COc1cc(OC)c(OC)cc1CN1C[C@H](C)OC[C@H]1C
",2.3216,0.8346718398890001,2.9304141641023644
"N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1
",4.05767,0.792032257457,2.432105507239568
"C[C@H](CCO)Sc1ccc(C(N)=[NH2+])cn1
",-0.591,0.370549945845,3.7093994167401614
"COCCNC(=O)NC(=O)C[NH+]1CCCCC[C@H]1c1ccccc1
",0.6588,0.68144657395,3.9455919994881463
"C[NH2+][C@@H](C[C@H]1Cc2ccccc21)[C@@H]1CN(C)CCO1
",0.6088,0.87628115929,4.339352987461137
"Cc1ccc([C@@H](C)NC(=O)NNC(=O)c2cccc(N(C)C)c2)cc1F
",2.90532,0.729853120825,2.579784131347268
"CCCN1CCO[C@H]([C@H]([NH3+])c2cnccc2C)C1
",0.78382,0.873242343531,3.8209380682734393
"CCCN[C@H](C)c1cc[nH+]c(N2CCCC2)c1
",2.1615,0.848587404999,3.8205115679875448
"CN(C)C(=O)c1cccc(C[NH+]2CCN(C[C@@H](O)C(C)(C)C)CC2)c1
",0.4959,0.831007802114,3.964666298046227
"CCc1c[nH+]c(C)nc1N1CCC[C@H]([NH+]2CCN(c3ccccc3OC)CC2)C1
",1.1490200000000002,0.83276550635,4.50059216826476
"Cc1cccc(OCCn2cnc3sc4c(c3c2=O)CCC4)c1
",3.3341199999999995,0.7250321921770001,2.206451368840653
"C[NH+]1CCC(NCc2ccc3ccccc3c2)CC1
",1.6065,0.8590690580589999,3.1027321852827594
"Fc1cccc2c1SCC[C@@H]2NC1COC1
",2.351,0.856540835675,3.1848833188429406
"Cc1ccc(/C=C/c2nn(C[NH+](C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)c(=S)[nH]2)o1
",1.85785,0.507012113509,4.713798777885047
"C[C@H]1CN(C(=O)c2cc(Cl)c(Cl)n2C)C(C)(C)CO1
",2.9714,0.791440361814,3.492774475982338
"Nc1cn[nH]c1NC(=O)[C@H]1COc2ccccc21
",1.1066,0.746877704048,3.2191702720592033
"COc1cc(C)ccc1NC(=O)C[C@@H](O)c1ccccc1
",3.06582,0.876825062006,2.198811358887383
"Cc1cc(NC[C@H](C(C)C)N2CC[NH+](C)CC2)ncc1[N+](=O)[O-]
",0.56502,0.602707738155,4.1885878988382474
"CCC[C@H](C)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1
",1.5685,0.826166918987,4.323087571918866
"Cn1cc(C[NH+]2CCC[C@@H]2Cc2cccc(F)c2)c(-c2ccncc2)n1
",2.4112,0.766279478055,4.138457097213153
"O=C(Cc1ccc2ccccc2c1)N[C@@H]1CCc2ccccc2C1
",4.056,0.747449596683,2.3397226571412286
"CC(C)n1cc(C#N)c(NC(=O)C(=O)NC[C@](C)(O)c2ccccc2)n1
",1.29808,0.706263780767,3.3063113252800957
"CC(=O)N[C@@H](CC(=O)N(C)Cc1nccs1)c1ccc(C)cc1
",2.67742,0.881455410401,2.739622651585499
"O=C(Nc1cn[nH]c1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F
",2.4006,0.71700869542,2.5441443998568385
"C[C@]1(C(=O)N2CCC(OCCC[NH3+])CC2)CCCO1
",0.1951,0.744429242269,3.8029289375207993
"Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(F)(F)F)c1
",4.33974,0.870769077286,1.8804298828639432
"C[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)CO
",1.1229,0.812748765672,2.8975943392115937
"COc1ccc(NC(=O)N[C@H](C)Cc2ccco2)c(OC)c1
",3.0495,0.8502024623379999,2.433393921902642
"Cc1nc(C[NH+]2CCC[C@@H](CNC(=O)Nc3cccc(F)c3)C2)cs1
",2.20722,0.764977633378,4.030753742711559
"CONC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.0565,0.798554775467,3.073900981883249
"Cc1cc(C(=O)N2CCCC2)ccc1N[C@H]1CCN(CC(F)(F)F)C1=O
",2.80612,0.8823704204039999,2.834065252690713
"CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3F)CC2=O)cc1
",3.5763,0.709605637205,2.537547479620072
"O=S(=O)(c1ccc(Sc2nnc(-c3cccs3)n2-c2ccccc2)nc1)N1CCCC1
",4.3265,0.400784960214,2.450838445783294
"Cc1nn(-c2ccncn2)c(C)c1[C@@H](C)C(=O)[O-]
",0.13254000000000002,0.787310171971,3.4979662206161404
"COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC
",5.0593,0.519444520358,3.7143056058885033
"Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(CCC#N)CC1CC1
",1.96558,0.72969974865,2.5718448740790443
"O=C(C=C1CCCCC1)Nc1cc(Cl)ccc1C(=O)N1CCCC1
",4.405,0.7890558279350001,2.2923237738896827
"CC(C)[C@@H]([NH2+][C@@H]1c2ccccc2C[C@@H]1O)c1cccnc1
",2.0004,0.906073264223,4.0986989930401165
"CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1csc(N(C)C)n1
",3.5823,0.792153805223,2.9157176930911963
"CCCC(=O)N[C@@H]1CCCN(C(=O)c2c(C)cc(C)cc2C)C1
",3.13276,0.915164821822,2.5409087779591264
"CCOCCOCc1cccc(NC(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",3.7495,0.750278229974,2.8702755820181487
"COC(=O)CNC(=O)[C@H]1COc2ccccc2O1
",0.1156,0.79254274803,2.483723926775527
"O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OC[C@H]2CCCO2)cc1
",4.8035,0.79041845632,2.280066309691985
"CC[NH+](CC)C(C)(C)[C@@H](NC)c1ccccc1C(F)(F)F
",2.6692,0.822611243722,3.9116219361067732
"CCOC[C@H]1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)C1
",4.4619,0.640376513279,2.666134787103667
"CC[NH2+][C@@H](c1cscc1Br)C1([NH+]2CCCC2)CCCC1
",2.1265,0.806916683606,5.533585444560132
"C[C@@H]1SCCC[C@]1(O)c1cccnc1N
",1.7669,0.7685601324529999,3.8102647462179555
"Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(C)(=O)=O
",3.4433199999999995,0.910144627063,1.9461921968217
"COc1cccc(C(=O)N[C@H](c2ccccn2)C(C)C)n1
",2.6123,0.914140683795,2.7041208764884264
"Cc1ccc(O)c([C@@H](C)Nc2nccs2)c1
",3.33022,0.840336979719,2.703079238575384
"C[C@@H](NCc1ncc(-c2ccccc2)s1)c1ccncc1
",4.0559,0.742994289286,2.6301077335351497
"CN(Cc1ccc(N(C)C)[nH+]c1)Cc1nc(-c2ccccn2)no1
",1.6437,0.691749879908,3.3209645765652693
"CCN(C(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCS(=O)(=O)C1
",3.5688,0.6740031572409999,4.166901224151428
"CCOc1ccc(N2/C(=N/C(=O)c3cccc(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",3.0091,0.690528318676,3.2107452723047825
"CCc1c(C)nc(Nc2ccc(C(C)=O)cc2)nc1OCC(=O)[O-]
",1.42232,0.774316857995,2.7060307060879207
"c1ccc(COc2cncc(N3CCC(n4cc[nH+]c4)CC3)n2)cc1
",2.5127,0.717305791073,3.2051786207920268
"CN1C(=O)c2cnc3c(c(-c4ccncc4)nn3-c3ccc(Cl)cc3F)c2C1=O
",3.5008,0.464251361894,2.6506069477876424
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CC=C(c2c[nH]c3ccccc23)CC1
",3.4171,0.721450301455,2.4574947866889296
"Cc1noc(C)c1C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12
",4.98804,0.480498488897,2.7810879232743293
"C[C@H]([NH3+])[C@H](C)c1cnn(C)c1
",0.154,0.664160503827,4.2486716757233935
"Cn1cc(I)c(C(=O)Nc2cccc(Br)c2)n1
",3.0395,0.771584233528,2.2239464509076576
"O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2N1
",3.0736,0.820870862836,3.188291794942144
"CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccc(Cl)c2)cc1
",2.6108,0.638908951876,2.00830299412768
"C[C@H](CC(N)=O)[NH2+][C@H](c1ccc(Cl)cc1)[C@@H]1CN(C)CCO1
",0.539,0.816874855147,4.246816762581592
"CCC(CC)NC(=O)C(=O)Nc1ccc(Br)nc1C
",2.39582,0.658750488204,2.502860708230399
"Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",5.14302,0.303113946574,2.4019017902818582
"Cc1cc(Br)cnc1Sc1nc(CC(=O)[O-])cs1
",2.05262,0.85325564582,3.173096349068837
"CCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(N)=S)CCC3)cc1
",2.89062,0.387770289432,2.5580068018631046
"CC(C)(C)c1csc(CNC(=O)c2ccc(Cl)nc2)n1
",3.419,0.865872574006,2.3380461450417886
"CCn1nc(C)c([N+](=O)[O-])c1NCc1c(C)noc1C
",2.33656,0.666557202363,2.6662593851350285
"CSc1ccc(Cl)c(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1
",4.1596,0.600842618483,3.136089295479085
"O=C(NC[C@H]1CCCO1)c1cccc2c1N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21
",5.1844,0.6035637831849999,3.607598954674266
"CC(C)(C)[NH2+]CCCCc1ccc(O)cc1
",2.0768,0.738481552314,3.013509314509172
"C[NH+](C)Cc1cccc(NC(=O)NC2(CO)CCCC2)c1
",0.7577,0.658035503737,3.2084994222574625
"CCN(Cc1cccc(Nc2nccn(CC)c2=O)c1)C(C)=O
",2.3752,0.889276945725,2.330085446050756
"O=C(CC1CC[NH+](Cc2cc(=O)c([O-])co2)CC1)N1CCCC1
",-0.4792,0.844511695694,4.125859353393413
"O=Cc1ccc(OCCC(=O)Nc2cccnc2-n2cccn2)cc1
",2.4874,0.6693367740649999,2.241307716682437
"COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1OC
",2.383,0.66237648271,2.015992126024038
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C)c2)C[C@@H](C)O1
",2.4991,0.80711857428,3.1092683236100704
"CC(=O)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
",3.7137,0.528811463519,1.96565740610993
"COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1OC
",2.23622,0.813371289922,2.3884408718749324
"Cc1ccc2sc(C(=O)CCl)c(C)c2c1
",3.93964,0.5528549516269999,2.336150379591908
"O=C(Cc1cccc2ccccc12)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
",3.7373,0.624311276475,2.6139880109762643
"C[C@H](c1ccc(F)cc1)N(C)C(=O)NC1CC[NH+](C2CC2)CC1
",1.7378,0.8776759531559999,3.934058949662424
"Cc1ocnc1CNC(=O)Nc1ccc([S@@](C)=O)c(F)c1
",2.18122,0.909003603764,3.327739264295825
"CN[C@](C)(CC[NH+]1CCC(C)(C)C1)C(=O)[O-]
",-1.5807,0.632823970671,5.574574608256874
"COCCCN(C(=O)N[C@H](C)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1
",1.6562,0.755853877868,3.4155034499285697
"COc1cccc([C@H](C#N)NC(=O)OC(C)(C)C)c1
",2.78458,0.903307717881,2.580899525756095
"C=CCOc1c(Cl)cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC
",4.6816,0.374273466285,2.583837036905841
"CC[C@H]1C(=O)NCCN1CC(=O)N1CC[C@H](C)Sc2ccccc21
",2.1143,0.913453046947,3.333339835411814
"Cc1cccc(C)c1NC(=O)NCc1nc(-c2ccccc2)n[nH]1
",3.41024,0.6745282685439999,2.0950361484716247
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)c(C)c1
",2.02038,0.818354906163,2.3870804717355902
"Cc1cccc(N2C[C@](O)(c3ccccc3)[N+]3=C2SCCC3)c1
",3.16572,0.847151326559,3.165760639530391
"Cn1c(=O)c2sccc2n2c(C[NH+](C)CCCc3ccccc3)nnc12
",1.2902,0.564368067235,3.755126406536865
"O=C1[NH+]=c2ccc(Br)cc2=C1/C=C1\Nc2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1
",1.3623,0.430939025591,3.360621421178694
"O=C1N=C(SCC(=O)N2CCCCC2)N=C2[C@H]1SC(=S)N2c1ccc(Cl)cc1
",3.5871,0.636634133948,3.5348881155820213
"C=CCNC(=O)NC(=O)CN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
",0.4177,0.635463556796,3.4535382695303296
"Cc1csc([C@H](NC(=O)N(CCO)Cc2ccccc2)C2CC2)n1
",3.10672,0.7999330442329999,2.8624157391627705
"COc1c(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(C)nn1C
",-0.94158,0.809037872239,4.2117591337166695
"Cc1ccc(N[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1C
",3.07186,0.7252123043440001,2.6084885031014777
"CCN(CC)C(=O)C1(NC(=O)[C@@H](C)c2ccsc2)CCCCC1
",3.5391,0.8433197843100001,3.200489718893192
"C[C@@H]1CN(c2ccc(CNC(=O)NCCc3cccc(F)c3)c[nH+]2)C[C@@H](C)O1
",2.2953,0.800635773883,3.7968850511975787
"COc1nc(N2CCCCCC2)nc(N2CCC[C@@H](NC(C)=O)C2)n1
",1.3655,0.8889753209810001,2.8499677686344618
"O=C(Nc1ccc(OC(F)F)cc1)c1cccc(CN2CCCC2=O)c1
",3.6627,0.832336602218,1.9839585954927657
"Cc1cc(N)cc(S(=O)(=O)Nc2ccc(Br)cc2C)c1
",3.4489400000000003,0.811157447355,2.092059385135027
"CC[NH2+]Cc1cccn1Cc1ccc(C(=O)OC)cn1
",0.8013,0.805578027087,3.164104459359049
"COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1
",4.9025,0.451270858221,1.9190403436600607
"O=C(Nc1ccc(-c2nccs2)cc1)N[C@@H]1CCCC[C@@H]1CO
",3.4827,0.785053627806,2.9509843575799337
"CCOC(=O)N[C@@H]1c2ccccc2Oc2ccc(OC)cc21
",3.6364,0.91530868131,2.6311648896445767
"[NH3+]Cc1cccc(OCC[NH+]2CCCCCCC2)c1
",0.6563,0.8202220727770001,3.9807613061618787
"Cc1cc2occ(CC(=O)N3CC[C@H](C)[C@@H](O)C3)c2cc1C
",2.82144,0.921516323012,3.15761785615547
"CC[NH+]1CCN(C(=O)NCCc2ccc(C)cc2C)CC1
",0.77594,0.85850303089,3.3308501393369934
"CC[C@H](NC(=O)c1ccc(-n2cccc2)nc1)c1cccs1
",3.8149,0.7545582527760001,2.762836283875348
"COc1cccc(-c2noc(CN(C)[C@@H](C)Cc3ccsc3)n2)c1
",3.8697,0.630743240226,2.82131246353814
"COc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1cccnc1
",4.2179,0.655642746765,3.0494695704353205
"COc1cccc(-c2noc(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)c1
",2.4364,0.716665314412,3.984657499612493
"Cc1ccncc1NC(=O)N1CCC[C@@H]1C[C@@H](O)c1cccs1
",3.57152,0.877974355789,3.255276195592667
"CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCCCC3)C2)c1
",3.0938,0.7982741398800001,2.9971926019500827
"C[C@@H](C(=O)Nc1ccc(-c2csnn2)cc1)c1ccsc1
",4.0088,0.7631212076289999,2.8878647241384137
"C[C@@H](CNC(=O)N(C)Cc1ccccc1Br)C[NH+]1CCCC1
",1.9053,0.7946551427740001,4.0144638970887465
"C[C@H](O/N=C(/N)c1cccs1)C(=O)N1CCN(c2ccccc2)CC1
",2.1223,0.506789936506,2.7551312301729247
"CNC(=O)c1[nH]nc(C(C)C)c1Br
",1.6552,0.840067160289,2.8773021934477403
"C[NH2+][C@@H](C)Cc1nc([C@H]2C[NH+](C)CCN2C)no1
",-2.305,0.672870859653,5.7420064909075546
"N#Cc1ccccc1OCC(=O)NNC(=S)Nc1ccc(F)cc1F
",2.23308,0.5727061243029999,2.163266620792028
"O=C(Nc1ccc2ncccc2c1)NC1CCC(O)CC1
",2.6598,0.790853903193,2.036334667090429
"CC[C@@H](C)C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1
",2.8637,0.822486522646,3.861668591585522
"O=C(C[NH+]1CCC[C@H]1c1noc(C2CC2)n1)NCc1ccco1
",0.5762,0.829240023273,4.395458525203355
"COc1ccc(OC)c(C(=O)Nc2ccc(Br)cc2)c1
",3.7186,0.8995742914399999,1.5531493118749538
"Cc1nc(N2CCCC2)cc([C@@H]2CCCN(C(=O)CC(C)C)C2)[nH+]1
",2.55642,0.850108475098,3.6498403997962545
"CS(=O)(=O)NCCNC(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",-2.0980000000000003,0.431320183882,4.487769001227054
"CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2F)s1
",5.09662,0.53508054265,3.503723041179345
"Cc1cc(C(=O)N2CCN([C@H](C)c3cccnc3)CC2)c(C)o1
",2.8104400000000003,0.868442243718,2.696792903064789
"Cc1cc(Br)cc(N)c1OCCOCC(F)(F)F
",3.29742,0.654750062587,2.455479849068837
"Cn1cc(C(=O)NNC(=O)N[C@@H]2CC=CCC2)c2ccccc21
",2.231,0.588898825801,2.9208743124246617
"O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
",2.9807,0.711181939198,2.2500963609450544
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1ccc2cc[nH]c2c1
",1.116,0.5641634510469999,4.159019436970395
"COc1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2C)c1
",4.40414,0.5060328707940001,3.2927416905376825
"CC(=O)N[C@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C1CCCC1
",1.5041,0.8115055732529999,3.1463543036908863
"Cc1nc(CNc2nc(-c3ccccn3)nc3c2CC[NH+](C)CC3)n[nH]1
",0.19052,0.636581939352,4.101215758763585
"Cc1cc(NC(=O)Nc2ccccc2C)no1
",2.9354400000000003,0.827027890533,1.813128120302096
"O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c(Cl)c1
",3.5144,0.890915790639,1.6670784327540744
"COc1ccccc1C[NH+]1CCC(NC(=O)CCc2ccc3ccccc3c2)CC1
",3.1447,0.6278346267539999,2.979721235535393
"CCOc1ccc2ccccc2c1-c1nc2c(cnn2CC)[nH]1
",3.9982,0.597957509353,2.4462233550633865
"COCCNC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21
",5.1961,0.500179071187,3.4311561865013798
"C=CCS(=O)(=O)N[C@H](CC(N)=O)C(=O)[O-]
",-2.9143,0.476942674498,3.832945501464167
"CC(C)(C)c1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)n(C(C)(C)C)n1
",3.3178,0.842932680994,3.046669063521403
"CN(C)[C@H](C(=O)N1CCC(c2[nH]cc[nH+]2)CC1)c1ccccc1F
",1.9768,0.93626225266,3.8019220740043993
"CCc1cc(CNC(=O)c2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2)on1
",2.7762,0.8559478137950001,2.978798628015209
"COc1ccc(Cc2[nH+]ccn2C)cc1C[NH3+]
",0.1805,0.8248521326980001,4.125179081840555
"COc1cc(C(=O)N2C[C@H](C)CC[C@@H]2C)ccc1OCC(N)=O
",1.8199,0.903126237589,2.8017999718164432
"Cc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
",3.38122,0.539804346542,2.0386399510021214
"CC[NH+]1CCC(CCNC(=O)N[C@H]2CCCC2(C)C)CC1
",1.5692,0.71481154642,4.3300160524988565
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)C(=O)NCCc1cccs1
",2.58992,0.774788242155,2.1710390487511084
"CS(=O)(=O)c1cccc(C(=O)N(CC#N)C2CC2)c1
",1.21828,0.785032408607,2.2345982647914866
"Cc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)on1
",2.90972,0.8003390604809999,2.3736116443860045
"CC(C)CCC(=O)NNC(=O)Cn1cnc2ccccc2c1=O
",0.9801,0.815741224601,2.092085205666141
"Cc1cc(C)n2c(SCC(=O)NNC(=O)c3ccc(F)cc3)nnc2n1
",1.43354,0.534661467761,2.3088176875669277
"Cc1nc(CN2CCC[NH2+]CC2)sc1C
",0.52904,0.813487836164,3.7641885749756523
"CC[C@H](C#N)NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",2.5520400000000003,0.672872097864,3.175134250926181
"Cc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc(C)cc23)c(F)c1
",4.56654,0.5223040322020001,2.7863840953456567
"COC(=O)C(C(=O)OC)=C(F)SCC(C)=O
",0.8357,0.316398649184,3.219056542890545
"CC(C)(C)c1ccc(NC(=O)NCC2CCN(C(=O)c3ccno3)CC2)cc1
",3.646,0.8201169698469999,2.3509598328807737
"Cc1cccc(CC(=O)N[C@H]2CCCCC[C@@H]2C(=O)[O-])c1
",1.3525200000000002,0.8596198247619999,3.0712242886359267
"CCc1ccc(C(=O)NC2=NCCS2)cc1S(=O)(=O)N1CCOCC1
",1.1025,0.852299772571,2.5118230671625583
"C[NH2+][C@@H](C)c1cccc(NC(=O)N[C@@H]2CCOC2)c1
",0.8512,0.766392338466,3.673439911597895
"O=C(CS(=O)(=O)C1CCCC1)N[C@@H]1CCN(c2ccccc2)C1=O
",1.2655,0.87671968499,2.8770987708369797
"COc1cccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)n1
",2.53214,0.869250580786,2.19968248682893
"C[C@H](CC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)NC(=O)C1CCCCC1
",0.6433,0.683694593682,4.053988703274089
"CC(=O)N1CCO[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1
",2.8634,0.747289912438,2.929095304946731
"CC(C)CCC(=O)N1CCN(CC(=O)N2CCNC2=O)CC1
",0.1186,0.8033530004620001,2.300186913302772
"CCOc1ccccc1OCCOc1ccccc1C#N
",3.4147800000000004,0.7157742530429999,1.7834698499403654
"CC(C)[C@@H]([NH3+])C(=O)NCC(=O)OC(C)(C)C
",-0.2892,0.674886514408,3.424615777036921
"Cc1nccn1-c1cncc(N[C@H](C)c2ccc(OCC(C)C)cc2)n1
",4.17862,0.664613569725,2.9304558452063034
"CC(=O)Nc1ccc(CCNC(=O)Nc2c(C)noc2C)cc1
",2.61404,0.787362408443,2.0405364075892187
"CCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
",4.6826,0.752470602403,1.804022474462924
"O=C(C[NH+]1CCSC2(CCCCC2)C1)NC[C@H]1CCCO1
",0.6162,0.8142276145399999,5.022853044040292
"Cc1ccc(Cl)cc1NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1
",3.53642,0.689659061575,1.975903584215644
"Cc1nnc(-c2cccc(C(=O)Nc3ccc4c(c3)COC4)c2)o1
",3.32752,0.785969610641,2.2665875292647435
"COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc([C@@H]4C=C(C)N=N4)o3)CC2)cc1
",3.4160000000000004,0.669087670519,3.3524115588774266
"C[C@@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)NC1CCCC1
",3.868,0.709370233624,2.429157872888318
"CCn1nc(C)c2[nH]c(=S)n(-c3cc(Br)ccc3F)c21
",4.11451,0.676206290343,2.8970355156711585
"Cc1ccc(C#N)cc1Nc1cc(C)c(N)c(C(=O)[O-])c1
",1.86442,0.840806412096,2.672788559703425
"N#C/C(=C\c1cccc2ccccc12)C(=O)c1cccc(C#N)c1
",4.50136,0.388544097098,2.192787987936507
"COC(=O)CNc1nc2cccc(Cl)c2s1
",2.5346,0.85633648237,2.236157706117563
"CCOc1ccc(F)c(C(=O)Nc2cnn(-c3ccccc3)c2)c1F
",3.8015,0.743220985821,2.151481788722688
"Cc1cc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)ccc1Br
",1.12022,0.734639239045,2.970570316420666
"CCOc1ccc(OCC(=O)N2C[C@H](O)[C@H](O)C2)cc1
",0.0281,0.818154634581,2.7210968733549272
"C[C@H](NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccc(-n2cncn2)cc1
",4.0105,0.468212902131,2.8921115281950502
"Cc1nc(SCC(=O)N(C)CC(=O)Nc2cccc(Cl)c2)oc1C
",3.13404,0.783049608608,2.294338398395613
"O=C([O-])/C=C\C(=O)Nc1cc(C(F)(F)F)ccc1Cl
",1.6034,0.868033475024,2.594934481986055
"Cc1cc(O)cc([N+](=O)[O-])c1
",1.60882,0.4962983637210001,2.171642776615533
"CC(C)c1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)on1
",5.0968,0.405171328954,3.4015039178063113
"CCOc1cc(/C=N/NC(=O)c2ccccc2OC)ccc1OC
",2.8664,0.621907667311,1.8493223967501984
"CCc1nc2ccccc2n1C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1
",3.2878,0.763166684721,2.5298260592090056
"O=C(Nc1ccc2c(c1)CCC2)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
",1.1494,0.8853548318340001,3.107055747045255
"O=[N+]([O-])c1ccc([C@@H](c2nnnn2-c2cccc(Cl)c2)N2CCOCC2)cc1
",2.6455,0.477415517989,2.8195584788298844
"CCOC(=O)NNC(=O)c1ccc(C[NH+](C)C)cc1
",-0.278,0.679198130653,2.941073203879545
"CC(C)OCCOC(=O)C1(c2ccc(Cl)cc2)CC1
",3.3398,0.582015849254,2.199153677252328
"Cc1ocnc1CNC(=O)NCC(C)(C)c1cccc(Cl)c1
",3.41342,0.8684679525550001,2.6863175564301347
"Cc1nc([C@@H](C)[NH2+]C2CCN(S(C)(=O)=O)CC2)n[nH]1
",-0.8384799999999999,0.790593397624,4.20244343456222
"C[C@@H](C1CC1)[NH+](C)CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2
",2.0558,0.831367231117,4.0244834148125515
"CCC[C@H]1C(=O)NC(=O)C[C@H]1c1cccc(OC)c1OC
",2.2502,0.847024331297,3.196374906807936
"Cn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)cc3)cc21
",4.3006,0.433463573322,2.3565393575621325
"Cc1ccc(C)n1-c1c(C(=O)Nc2cccc(Cl)c2F)cnn1C
",3.87244,0.7570622840819999,2.4321286081858218
"N#Cc1c(Cl)nsc1NC[C@@H]1CN2CCCC[C@H]2CO1
",2.33338,0.929061617298,3.784438858955532
"O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)c2nnc3ccnn3c2[O-])cc1
",1.5193,0.5236834007760001,2.522346841324953
"CCCc1ccc([C@@H](N)C(CC)(CC)[NH+]2CCCC2)cc1
",2.8764,0.788048459983,4.143743040764827
"CC[C@@H]1c2ccsc2CCN1C(=O)CCn1c(=S)[nH]c2ccccc2c1=O
",4.04669,0.649142998464,2.9744524093807563
"CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
",0.4043,0.654479480876,3.11076339969436
"Cc1ccccc1OCCCN1C(=O)C2(OCCO2)c2c(Cl)ccc(Cl)c21
",4.31712,0.6632986588650001,3.0422230387513864
"CCC[C@@H](C)[C@@](C#N)(CC)C(=O)[O-]
",1.09248,0.647427438965,4.2278062425577305
"Cc1cccc(C[NH+]2CCC(NCc3cn(C)nc3-c3ccccc3)CC2)c1
",2.7326200000000003,0.691236245391,3.23791636267392
"Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCc1cccs1
",3.83024,0.386743979256,3.1378213295128816
"CCCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C)cc1
",3.82272,0.793844984854,1.6503421036455848
"CCn1nc(C)c(N)c1N1CCC(C)(C)C1
",2.02992,0.836560807819,2.827163502181964
"COC(=O)[C@H](C)[C@H](C)[NH2+][C@H](C)c1ccccc1
",1.5086,0.795000566056,3.9219683758531865
"CC(C)(C)c1cc(C[C@@H]2C[C@H]([NH2+]C3CCOCC3)C2(C)C)no1
",2.6717,0.923752798682,4.604689635277981
"O=C([O-])CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)[O-])cc2)cc1
",-1.5992,0.575899201684,2.747209859883254
"CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cccc(C)n4)CC3)cc21
",2.85872,0.643562024225,2.605441188576864
"Cc1ccc(C)c(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])c1
",4.15554,0.394253277529,2.276847827504131
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)C1(C(N)=S)CCOCC1
",-0.4051,0.703140110651,4.860360317948518
"CCc1cc([N+](=O)[O-])cc2nc(N)oc12
",1.8806,0.602460285474,2.735743625370521
"Cc1nonc1CC(=O)N1CCC[C@@H](CNC(=O)[C@@H]2C=c3ccccc3=[NH+]2)C1
",-2.16158,0.650977534766,4.192869452906982
"O=C(C[S@](=O)Cc1cccc2ccccc12)NCCc1ccccc1
",3.4474,0.693644588245,2.5035935062530084
"O=C(CCSc1ccc(F)cc1)NCc1ccc[nH+]c1N1CCOCC1
",2.275,0.755035672338,3.075267141285523
"C[C@@H](CNC(=O)NCc1cccc(C[NH+](C)C)c1)c1ccsc1
",1.9955,0.717079910653,3.543446867561832
"Cc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1
",2.77942,0.60727445179,2.8284885927035757
"CC[C@@H](C)C(=O)N1CCCc2cc(Br)cc(F)c21
",3.9135,0.783306913703,2.908905624069829
"CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c([N+](=O)[O-])c1
",2.381,0.5992077769699999,2.7071299558343025
"Cc1ccc(CCC(=O)N(C)c2ccccc2S(C)(=O)=O)o1
",2.58712,0.846522290134,2.3763625879559864
"CN(C(=O)NCc1nnc2n1CCC2)[C@@H]1CCCc2ccccc21
",2.4433,0.942317533402,2.9760921386456416
"COC(=O)c1nc(C(F)(F)F)cs1
",1.9485,0.66997958252,2.576645179873079
"CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C#N)cc1
",2.59636,0.779944218906,2.1837337633584486
"C[C@@H](SCc1ccc(C(N)=O)cc1)C(=O)NCc1ccc(Cl)cc1
",3.377,0.777342972956,2.338361822096518
"O=[S@](Cc1cn2ccccc2n1)Cc1ccc(Cl)s1
",3.4981,0.722350757034,3.3552703361221976
"COCCn1c(S[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)nc2cc(Cl)ccc2c1=O
",3.8718,0.508459968226,3.221211234300114
"CC(C)COc1cccc(CNc2ncccc2C#N)c1
",3.6001800000000004,0.8564759711769999,2.088186697355246
"Cn1nccc1CNC1=[NH+]CCC1
",-1.2174,0.630362041514,4.168217482802349
"C[C@@H]1C[C@@H]1C(=O)Cc1nccs1
",1.9107,0.7169181915739999,3.388446515495202
"O=C([C@H]1CC(Cc2ccccc2)=NO1)N1CCC[C@H](c2nc3ccccc3o2)C1
",3.9214,0.6555469707370001,3.2403832598987186
"COc1ccc([C@@H]2[C@@H](C(=O)N3CCC4(CC3)OCCO4)c3ccccc3C(=O)N2C)cc1
",2.9712,0.732918335839,3.722042069014092
"O=C(Nc1cc(-c2ccco2)ccc1F)c1cn2cccnc2n1
",3.3807,0.615245216002,2.428836760033974
"CNC(=O)Cc1ccc(NC(=O)/C=C(/C)c2ccc(F)cc2F)cc1
",3.2953,0.803817476022,2.1576900321632646
"Cc1cccc2[nH]cc(CC(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)c12
",1.20062,0.7902110484379999,3.9910182954834617
"O=C(C[NH+]1CCC[C@@H]1C(=O)N1CCOCC1)Nc1ccccc1Cl
",0.1846,0.833131215308,3.945361230257377
"CN(C)c1cccc(C(=O)NNC(=O)NCc2cccnc2)c1
",1.2918,0.7510007151899999,2.0517101871750167
"Cc1ccc(-n2[nH]c(C(=O)N3CCCCC[C@H]3CC(C)C)cc2=O)cc1
",3.90492,0.874136273277,2.95595447819124
"C[C@@H](CO)NC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1
",-1.9846,0.540030407,4.9397219616048735
"Cn1nc(N2CCC(CC(=O)[O-])CC2)c(=O)n(C)c1=O
",-2.1646,0.663479526307,2.9472542569299005
"COC(=O)c1ccc(C)c(OC(=O)c2cc(C3CC3)[nH]n2)c1
",2.60132,0.691140490246,2.3357737985486735
"Cc1cc(O)cc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
",3.16954,0.507324310552,1.9058233775171909
"C[C@H](CN1CCCC1=O)NC(=O)N[C@@H]1C[C@@H]1c1ccccc1Cl
",2.506,0.867076739199,3.299512778717877
"COc1cc(C=O)ccc1OS(=O)(=O)c1cc(C)ccc1C
",2.89224,0.620571213975,2.0986272033406035
"Cc1ccccc1O[C@H](C)CNC(=O)c1ccc(-n2ccnc2)cc1
",3.37802,0.7366836234559999,2.5252946917113857
"COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4cccc[nH+]4)CC3)N2)c1
",0.5231,0.7130180522840001,3.808313308298573
"Cc1cccc(CC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)c1
",4.41608,0.4089971701210001,2.5502511955158003
"CNC(=O)[C@@H]1CCC[NH+](Cc2c(C)nn(CCO)c2C)C1
",-0.96686,0.687284957976,4.474668540760191
"CC[NH+]1CC[C@@H](C(=O)N2CCc3onc(-c4cccc(OC)c4)c3C2)C1
",1.1596,0.9044044797600002,4.136747534460115
"Cc1cc(C)c(O)c(NC(=O)c2csc(CC[NH3+])n2)c1
",1.50224,0.753158334796,2.910410900286543
"Cc1csc(C(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c1
",3.08662,0.819241613538,2.7529552690894405
"CC(C)(C)SCC(=O)Nc1cccc(Cl)c1C(N)=O
",2.9091,0.890198634285,2.227723405062978
"CCN(Cc1cccs1)C(=O)NCCc1ccc(F)cc1C
",3.96982,0.828309343794,2.1777635556979242
"Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(N4CCCC4=O)cc3)c2C)no1
",3.55706,0.43548618808,2.4462368601010698
"Cc1cccc(O[C@@H](C)C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
",4.16852,0.350331955228,2.501461266553477
"O=C(Nc1cc(Cl)c(Cl)cn1)c1ccc(OC(F)F)cc1
",4.2421,0.873704517888,2.083821339265061
"C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CC(=O)NC1CC1
",3.3848,0.608920913943,2.734511450705849
"CCOc1ccccc1[C@H](CC(C)C)NC(=O)c1cccc[n+]1[O-]
",3.2359,0.616773849985,2.9252362193410644
"COc1cccc(C(=O)Nc2nnc(-c3ccccc3C)s2)c1OC
",3.78302,0.7312510322460001,2.032381463695602
"C[C@H](OC(=O)[C@H]1CCO[C@@H]1C)c1ccc(OC(F)(F)F)cc1
",3.6144,0.7752933544949999,3.4517494990254747
"CC[C@@]1(C)NC(=O)N(NC(=O)CN2CC(n3nc(C)cc3C)C2)C1=O
",0.10834,0.755511502393,3.2614693472796983
"Cc1cc(C)c(NC(=O)CS[C@H]2N=NC(=O)[C@@H]3C=C(c4ccc(C(C)C)cc4)NN32)c(C)c1
",4.91286,0.608246231805,3.8629611104614665
"C[C@@H](OC(=O)c1cccn1C)C(=O)N[C@@H]1CCCc2ccccc21
",2.7642,0.8740715412860001,2.930266079755704
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCO3)cc1
",3.4683,0.8787790896340001,2.6510511966660566
"Cc1ccncc1NC(=O)NC1CC[NH+](CCN(C)C)CC1
",0.12042,0.743227075371,3.586797302596185
"CO/N=C\C(/C=N/OC)=C([O-])c1ccc(Cl)cc1
",1.6758,0.466811454827,3.4817437336842216
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@@H](C)N(C)c1ccccc1
",2.8903,0.774666264845,3.780271901521021
"CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
",0.742,0.784991145907,1.804943215573868
"Cc1ccc(OCCc2cccs2)c(CCl)n1
",3.81182,0.745203690113,2.363272547303664
"CC(C)N1CCN(C(=O)CC2([NH3+])CCC2)CC1
",0.0937,0.78063503055,3.0040960132786845
"CCCOC[C@H](C)[C@H](C)[NH2+]CC
",1.0209,0.580938287569,4.49542147178891
"C=CCNC(=O)c1ccc(N2CC[C@H](CN3CCOCC3)C2)nc1
",1.1559,0.803351918554,2.8033257650192667
"CCCCS[C@@H](C)C(=O)N(C)c1ccc(Br)cn1
",3.7287,0.7236773480709999,3.0067922802707714
"CC[C@@](C)([NH3+])c1ncc(-c2cc(F)cc(F)c2)[nH]1
",2.222,0.866539262235,3.6605228925156688
"CNc1nc2ccccc2nc1N1CCC[C@@H](O)C1
",1.6326,0.8643698927689999,2.710215790667652
"O=C(Nc1ccncc1)[C@@H]1CSc2nccc(=O)n2C1
",0.9989,0.8460044634270001,3.17713000689435
"Cc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)c(C)n1
",2.23944,0.932155596749,2.22576215059621
"Cc1cc(C)c(NC(=O)c2cccc(OCCC(C)C)c2)c(C)c1
",5.28906,0.755925804787,1.868250286507502
"CCCS[C@H](C)C(=O)Nc1cc(F)ccc1F
",3.435,0.859065177598,2.469212462124462
"CC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
",5.61304,0.40456343947,2.3116215440504093
"Cc1cccc2[nH]c([C@@H]3CCC[NH+](Cc4cc(C#N)n(C)c4C)C3)nc12
",2.35242,0.7639155966600001,4.483791351507931
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)C(=O)NCc1cccs1
",3.56372,0.565353157322,1.940297544662663
"O=C([O-])Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
",-1.9005,0.741722854332,2.589192718468361
"C[C@H]1CC(C)(C)C[C@](CO)([NH2+]Cc2nnc(C(C)(C)C)o2)C1
",2.0078,0.8962402504260001,4.6421546120919475
"COc1ccc(N2C(SCC(=O)N3CCCCCC3)=NN[C@@H]2Cc2cc(=O)[nH]c(=O)[nH]2)cc1
",1.457,0.587430478991,3.4344017681393417
"O=S(=O)(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCOCC1
",2.7084,0.8466881314069999,2.14764257017663
"Cc1ccoc1[C@H](C)NC[C@H](O)c1ccccc1Cl
",3.62562,0.855832557135,3.1631303324977527
"Cc1ccc(NC(=O)[C@@H](C)O[C@@H]2CCC[C@H](C)C2)cc1S(C)(=O)=O
",3.32082,0.8654492695810001,3.1896789458287365
"CC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccccc1F
",3.8722,0.523980157782,2.353730524327789
"C[C@H](CN(C)S(=O)(=O)Cc1ccccc1)c1ccccc1
",3.2519,0.807941538081,2.4208801985223243
"CC[NH+](CCS(C)(=O)=O)Cc1ccc(-c2ccc(Cl)cc2)o1
",2.0494,0.8413659512039999,3.7061419388249046
"C[C@@H](C(=O)NCc1nc2ccccc2[nH]1)c1ccc2ccccc2c1
",4.136,0.568509862068,2.497749670636569
"O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
",4.7208,0.513826326181,2.6193994617358665
"CC1CCC(OCC[C@@H]2CCC[C@]2(C#N)NC(C)C)CC1
",4.03228,0.774580318855,3.886509295154832
"N#Cc1cc(F)cc(I)c1
",2.30198,0.646091126198,2.545315520521667
"NC1=[NH+]C[C@H](c2cn(CCO)nn2)N1
",-3.69,0.401026878359,4.73047981045765
"Cc1cc2ncn(CC3CCN(C(=O)c4cnn(-c5ccccc5)c4C)CC3)c2cc1C
",4.69966,0.453347792393,2.433800203934398
"O=C(C[S@@](=O)Cc1cc(Cl)ccc1Cl)NC1CCCC1
",3.3009,0.882398203373,2.7912125476294776
"CCOc1ccc(F)c(C(=O)Nc2cc(F)c(OC)cc2F)c1F
",3.9026,0.81019841327,2.171102626475225
"Cc1nc(C[NH2+]CCCC(C)C)sc1C
",2.2595400000000003,0.743863154255,3.734929366458701
"CC(C)CCC[C@H](C)[NH2+][C@H]1CC(C)(C)OC1(C)C
",3.1107,0.7661995343060001,4.561236344965456
"CNC(=O)c1cccc(CCC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
",3.045,0.7415937057790001,2.2053312872818083
"CCCCNc1nc(NCC)c2ccccc2[nH+]1
",2.6927,0.7659758019699999,3.3779521123824465
"CCCc1ccc(S(=O)(=O)Nc2cnn(CCO)c2)cc1
",1.6287,0.820886992927,2.1045103740175666
"C[C@H]1CCC[C@@]([NH3+])(CN2CC[NH+]3CCC[C@@H]3C2)C1
",-0.4599,0.712772291648,5.965535727853621
"Cc1cc(NC(=O)[C@H](C)c2cccnc2)c2ncccc2c1
",3.68042,0.7787251682449999,2.644006647886334
"CC[NH+]1CCN(c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)c(C)c2)CC1
",3.17572,0.603752964809,3.209730699958339
"CCN1C(=O)[C@](C)(C(=O)Nc2ccccn2)Oc2ccccc21
",2.2243,0.884678354543,2.764935151585499
"CCCNC(=O)COCC(=O)N1CCN(c2ccccc2F)CC1
",1.0171,0.818120187422,2.003383256478706
"CCn1c(C[NH3+])nnc1SC[C@H]1COc2ccccc21
",1.3082,0.8529507607960001,3.5591071952232625
"CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CSc1nnnn1C
",2.487,0.752053463531,3.1730428356085483
"C[C@@H]1CSC(SCC(=O)N2CCO[C@H]3CCCC[C@@H]32)=N1
",2.3809,0.785097727676,3.9929296295378482
"Cc1ccc(S(=O)(=O)NCCC(=O)OC(C)C)c2cccnc12
",2.16322,0.8198999201080001,2.2083397729738348
"COc1ncnc2ccc(-c3ccccc3CN3CCOCC3)cc12
",3.1376,0.7230950502519999,2.173963710189115
"O=C1CCCN1c1ccc(S(=O)(=O)NCCC2=c3ccccc3=[NH+]C2)cc1
",-0.9535,0.707158997016,3.188947855329145
"O=[S@@](CCOC1CCCCCC1)Cc1sccc1Br
",4.4987,0.663909713808,3.2875299165417786
"Cn1ccnc1[C@@](O)(CCNC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(F)(F)F
",2.7453,0.738023628108,3.0595611629717285
"CC(C)n1cc(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)cn1
",1.6128,0.855764970117,3.8731505689002685
"CNC(=O)[C@H](C)C[NH+](C)C[C@@H]1CCC[C@H](C)C1
",0.7095,0.742808972387,4.719376219951298
"Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)c(C)c1
",2.8609400000000003,0.585188025546,4.451703919126029
"C[NH+](C)[C@H](CNC(=O)c1ccnnc1)C1CCCCC1
",0.2998,0.8326195640549999,3.8235022671205128
"COc1ccccc1[C@H](CNCc1ccco1)[NH+]1CCCC1
",1.7978,0.82472390167,3.8509660730765294
"Cc1cccc(CN(C[C@@H]2CCCO2)C(=O)CCc2c(C)nn(C)c2C)c1
",3.48576,0.733969576888,2.7680102068464496
"COc1ccc(CN(Cc2ccccc2C#N)C2CCCC2)cc1O
",4.2172800000000015,0.8238490287379999,2.222378159253566
"COc1ccccc1N1CCN(C[C@@H](O)COc2cc(C)ccc2C)CC1
",2.87394,0.805715348417,2.4328394223677705
"COc1ccc(C)cc1NC(=O)N[C@H](CCCO)c1ccccc1
",3.63892,0.7075399011040001,2.3670084993437666
"CC(=O)NC1CC[NH+](Cc2c(C)nc3sccn23)CC1
",0.38762,0.878709848018,3.936209722516943
"Cc1cc(NC(=O)C2CCN(C(=O)c3ccc4ccccc4c3)CC2)no1
",3.62712,0.7510662754240001,2.035199334619086
"C[NH+](Cc1cnccn1)Cc1cc(Cl)ccc1OC[C@@H]1CCCO1
",1.9027,0.835046651457,3.9369497061293313
"O=C(Nc1cccc(O)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
",5.2113,0.6573885923430001,1.9608346842164384
"CCCC(C)(C)NC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",3.0555,0.831687548677,2.7087836361034068
"CC1=N[C@H]([N+](=O)[O-])[C@H](Sc2nc3ncc(Cl)cc3[nH]2)N1Cc1ccccc1
",3.5665,0.50434299937,3.9513637830582535
"CN(C(=O)C[NH+](CC(=O)[O-])C(C)(C)C)c1ccccc1
",-0.9173,0.794615394689,4.010411319140985
"Cc1ccc([C@@H]2/C(=C([O-])/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
",2.49752,0.371614019246,3.075155290406548
"[NH3+]CC[C@H](C(F)(F)F)S(=O)(=O)c1cccc(F)c1
",1.1623,0.8549636107790001,3.6122271712156935
"CCC(C)(C)C(=O)N(C)Cc1nccn1Cc1ccccc1
",3.326,0.805576341265,2.288640128939594
"COC(=O)Nc1ccc(C[NH2+]Cc2ccccc2-n2cccn2)cc1
",2.3142,0.7259646219310001,2.904536589179802
"C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc2c(c1)CC(=O)N2
",0.6443,0.703702853229,3.052690679548732
"COc1ccc([C@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)c(OC)c1
",4.513,0.6453956361050001,2.5805113990339934
"COc1ccc(F)cc1NC(=O)N(C)C[C@H]1CCC[C@@H]1O
",2.459,0.8964362027680001,2.8873168166222585
"COc1cc(OC)c(C(=O)Nc2cccc(C)c2Cl)cc1OC
",3.92652,0.869017895443,1.8731661466002067
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCCCN1C[C@H](C)O[C@@H](C)C1
",2.83244,0.456369904082,3.1559865463777768
"CC(C)c1cc(NC(=O)C(=O)NC[C@H](C)N(C)c2ccccc2)no1
",2.3776,0.786225249548,2.9806867485675728
"CC[C@@H](C)CN(CC)c1ncnc2ccc(N)cc12
",3.0844,0.8270686374519999,2.9221723337472145
"C[C@@H]1Cc2ccccc2N1CCNC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",3.4953,0.800317194309,2.5529344759570685
"CC(=O)c1c(C)cc(C)c(COC(=O)c2cc(S(C)(=O)=O)ccc2C)c1C
",3.88338,0.555039666192,2.312648605391651
"Cc1ccc([C@@H]2C3=C([O-])CCCC3=NC3=NC(SCC(=O)NCc4ccccc4)=NC(=O)[C@H]32)cc1
",3.2920199999999995,0.689272014298,4.042269311136888
"CC[NH+](C[C@H](O)c1ccc(C)cc1)C1C[C@H](C)O[C@H](C)C1
",1.88922,0.874256636646,4.615690179318807
"COCC(=O)N1CCC[C@@H](c2nccnc2-c2ccc(F)cc2)C1
",2.6351,0.862307538263,2.7302970789227547
"Cn1cc(C(=O)NCCn2c(C3CC3)n[nH]c2=S)c(-c2ccccc2)n1
",2.64859,0.6533312965820001,2.508059842894013
"Cc1ccc(CC(=O)[O-])cc1Br
",1.04992,0.7687958774060001,2.6174079075616845
"COc1ccc(NC(=O)CSc2nnc(C[NH+]3CCOCC3)n2C)cc1
",-0.0304,0.678060473267,3.2195248740790463
"CC/[NH+]=C(/NC[C@@H]1CCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1
",0.1548,0.549115796334,3.7022614350192518
"N#C/C(=C\[C@H]1C=NN=C1c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1
",3.972480000000001,0.6332846162210001,3.2717448264952864
"CN1C(=O)c2ccccc2N[C@]1(C)c1ccc(OCc2ccccc2)cc1
",4.636,0.706160285545,2.6591024055384445
"COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
",1.247,0.78994348198,2.4008961131160667
"Cc1cc(N2CCC([NH2+][C@H]3C[C@H]4CC[C@@H]3C4)CC2)nc(C)[nH+]1
",1.23334,0.923725666574,5.946479842098852
"COC(=O)C[C@H](NC(=O)c1cc(F)ccc1O)c1ccccc1
",2.5655,0.82933678093,2.3335820265855
"CNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
",3.4542,0.8802901592899999,2.2024271178869856
"O=C(c1cc(-c2ccc(O)cc2)nc2ccccc12)N1CCC1
",3.4533,0.77186549671,1.8151439687780309
"O=C(c1c(F)cccc1F)N1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
",3.3836,0.489476582462,2.242910324898336
"C[NH+](Cc1noc(Cc2ccc(Br)cc2)n1)C1CCC1
",1.9901,0.912248845511,3.76706582987355
"O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccc(F)cc1
",2.7438,0.6051300955960001,2.409915279034232
"Cc1cc(NC(=O)C(=O)N2CC[C@H]3CCCC[C@@H]32)n(C)n1
",1.45812,0.804178510045,3.2521512769018965
"CC1(C)CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)CC1
",2.9883,0.81676686684,2.228557203340604
"CCN(CC)[C@H]1CC[NH+](CC)[C@@H](C)C1
",0.7839,0.714657364701,5.08471142388713
"CC[C@H](C(=O)Nc1ccc(OC)cc1)N1CCn2c(nn(C)c2=O)C1
",0.8233,0.881664984674,3.00512463676633
"Cc1cc(N2CCC[NH+](C)CC2)[nH+]cc1N
",-0.8838799999999999,0.679030774245,5.582983853959998
"CCN(Cc1nc(C(C)(C)C)cs1)c1cccc(N)c1
",4.0493,0.8319812964300001,2.514340410776052
"O=C(COc1ccccc1F)Nc1ccc(N2CCCC2)cc1
",3.4434,0.8996252159839999,1.6881030335938116
"CN(c1cc[nH+]cc1N)[C@H]1CCOC2(CCOCC2)C1
",1.2473,0.894549069794,4.95391954996225
"CC[C@@H]1C(/C([O-])=N/c2nc(-c3ccc(OC)cc3)n[nH]2)=CNN1c1ccccc1
",2.5579,0.495257580252,3.6662905199131126
"COc1ccc(-c2cc3[nH]c4c(c(=O)n3n2)CCCC4)cc1
",2.577,0.788350610804,2.6043687898790644
"O=[N+]([O-])c1ccc(Br)cc1CN1CCC(OC[C@H]2CCCO2)CC1
",3.5173,0.528745919432,2.856433533772254
"CCCCC(=O)N1CSC[C@@H]1C(=O)Nc1cc(C)ccc1OC
",3.03382,0.8577274553700001,2.638420247739345
"C[C@@H](NC(=O)COc1ccccc1C=O)c1c(F)cccc1Cl
",3.5478,0.801817184534,2.5648755362008853
"CC(C)CCN1C(=O)C2=C3CCCC[C@H]3SC2=N[C@@H]1SCC(=O)[C@@H]1C=CC=N1
",3.8543,0.6110696641669999,4.956817148039841
"O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",3.3107,0.70947141654,2.071099853358561
"CCc1noc([C@H](C)[NH2+]C[C@@H]2CCO[C@@H]2c2cnn(CC)c2)n1
",1.2506,0.8398018540960001,4.68826619453283
"CSc1ncccc1C(=O)N1C[C@@H](C[NH+]2CCCC2)C[C@@H](CO)C1
",0.5528,0.776678369162,4.412442166712227
"CC[C@@H]([NH2+][C@@H]1COc2cc(OC)ccc2C1)C(C)C
",1.9967,0.8870883510709999,4.1258272846022495
"CN(NC(=O)c1ccc(Cl)cc1)c1ccccc1
",3.1212,0.849075225256,1.7820624848154445
"Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
",2.73794,0.6650053914,1.9905194327745512
"Cc1ccn2c(CC(=O)[O-])nnc2c1
",-0.66988,0.656581882061,3.0360640176448013
"O=C(NC(CO)CO)[C@H]1CC[C@H]2CCCC[C@H]2[NH2+]1
",-1.2596,0.5350995536100001,4.572710255613437
"CCCc1cncnc1N1CCC[C@]2(CCC(=O)N(CC[NH+](C)C)C2)C1
",0.7826,0.828133042915,4.449195922362669
"O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cccc2ccccc12
",3.2952,0.604956786848,2.080626857884713
"CCCn1c(N)c(N(CCOC)C(=O)c2sccc2C)c(=O)[nH]c1=O
",1.19192,0.774115607129,2.606046258801077
"C=CCn1c(S[C@@H](C(=O)N2CCOCC2)C(C)C)nnc1C1CC1
",2.317,0.558620068897,3.1452330046453127
"C=C(C)CC(=O)Cc1ccc(OC)nc1
",2.168,0.693671965722,2.5065965334380618
"C[C@@H](Nc1nccc(C(F)(F)F)n1)c1ccc(OCc2cccnc2)cc1
",4.6425,0.650819936191,2.7008883734167206
"CCN1C(=O)C[C@@H](n2nc(-c3cccc(F)c3)n(-c3ccc(Cl)cc3)c2=S)C1=O
",4.18269,0.441839874617,3.0483115821841738
"CC(=O)c1ccc(C(=O)NCc2ccc(F)c(Cl)c2)cc1
",3.6117,0.85480105668,1.6360009148618782
"Cn1cnc2ccc(NCN3C(=O)NC(C)(C)C3=O)cc21
",1.2731,0.842969006182,2.6610794294507367
"N#CCOc1ccc(N[C@@H]2CC[C@H]([NH3+])C2)cc1
",1.16388,0.828204824809,3.621479370950042
"COC(=O)CCN(C)S(=O)(=O)c1ccccc1Br
",1.6327,0.7735601118209999,2.0605961952226832
"Cc1cc(C)n(-c2ccc(N[C@@H]3c4ccccc4C[C@@H]3O)nn2)n1
",2.34934,0.775062846874,3.2302715981503534
"CC(C)(C)C(=O)NNC(=O)Cc1csc(-c2ccccn2)n1
",1.9411,0.852034367167,2.3791258792548517
"Cc1ccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)Nc2cccc(C(F)(F)F)c2)cc1C
",4.89344,0.386997722576,3.1338678401451063
"COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N[C@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1
",2.1428,0.7530765454070001,3.6893244293802008
"CC[C@H]1CCC[C@@H](NC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)C1
",3.9385,0.8535906202529999,3.366323780990528
"c1ccc2oc(-c3ccc4[nH]ccc4c3)cc2c1
",4.5811,0.489267917479,2.0462077336842217
"O=C(Cc1ccc(F)cc1)NCCNC(=O)c1[nH]nc2c1COCC2
",0.7102,0.683057904948,2.6432454669458725
"O=C(NCCCF)c1cnn2cc(Br)cnc12
",1.5812,0.8801573527869999,2.6098300433790165
"CCNC(=O)C[NH+]1CCCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
",0.7156,0.7348277919339999,3.820726372646933
"CC/N=c1/scc(-c2ccccc2)n1/N=C/c1ccccn1
",3.4144,0.667221055116,2.53975128618084
"COC(=O)NCCOC(=O)c1ccc(C(F)(F)F)nc1
",1.6132,0.67947889456,2.218931180006821
"CC[C@H](C)C(=O)NCC(=O)N1CCN(c2ccccc2Cl)CC1
",2.1509,0.898495031836,2.4104779400470377
"Cc1c(CC(=O)N[C@@H](C)CO)c2c(n1Cc1ccc(F)cc1)CCCC2=O
",2.54242,0.817136494814,2.92100503275738
"CC(C)c1c(CCl)cnn1-c1ccc(Cl)c(Cl)c1
",5.0413,0.69643475323,2.366035520183436
"COC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(-c3ncn[nH]3)cc1)C2
",1.5009,0.7111179123800001,2.619244305033288
"C=C1C=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12
",3.5844,0.5592812310409999,4.883284528033427
"O=C(NC1CCCCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)N2CCCCC2)c1=O
",3.4961,0.7384391787569999,2.9426216371366363
"C[NH2+][C@H](Cc1cc(C)nn1C)c1ncc(Cl)cc1Cl
",1.90732,0.943008336426,3.929948464148018
"CC[NH2+][C@@H]1CCC[C@@H](N(C)CCC(F)(F)F)C1
",1.7651,0.797081842244,4.464545509780157
"Cc1ccc(CN(C)C(=O)[C@H]2C=C(Cn3ccc4ccccc43)N=N2)o1
",3.91962,0.677985671148,3.5551344065368653
"O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(C(F)(F)F)ccc1Cl
",3.1353,0.7127687817589999,2.335283335617506
"COc1ccc(-c2n[nH]c(/N=C(\[O-])[C@@H](C)OCC(F)(F)F)n2)cc1
",1.838,0.641996987744,3.5866897210632223
"CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2cc(Cl)ccc2C)CC1
",2.22352,0.786470636154,3.822838922480616
"Cc1ccc(-n2cc(S(=O)(=O)N3C[C@H](C)OCC3(C)C)cn2)cc1
",2.36872,0.853913774323,3.15533377700728
"O=C(c1cc(-c2csc(-c3cccc(Cl)c3)n2)c[nH]1)N1CCCC1
",4.6946,0.70576944761,2.2945429138801288
"COc1ccc(C)cc1NC(=O)CSc1nnc([C@H]2CCCN2C(=O)c2cccc(C)c2)n1C
",4.14864,0.492597972046,2.7726678171885286
"Cc1ccccc1C1(C(=O)NC(C)C)CCOCC1
",2.56782,0.905844091678,2.3225818898235038
"CS(=O)(=O)[C@H]1CC[C@@H](OC(=O)c2ccco2)C1
",1.4021,0.77413871555,3.3126930654622164
"C[C@H](NC(=O)Cn1ccc2ccccc21)c1ccc(-c2cncnc2)cc1
",3.9757,0.5679730949440001,2.6097634047145366
"Cc1ccc2nc(CC(=O)c3ccoc3C)[nH]c(=O)c2c1
",2.5583400000000003,0.747408769027,2.449042577407397
"CCOC(=O)c1ccc(NC(=O)[C@H](C)N2CCC([NH+]3CCCC3)CC2)cc1
",1.3334,0.7459756948549999,3.5884358259641735
"CSc1ccc2nc(N(Cc3ccco3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
",5.2746,0.195269296595,2.6718048193190143
"Cc1cc(N2CCC[C@H](C(=O)c3ccc(F)cc3)C2)ncc1[N+](=O)[O-]
",3.53662,0.470743150227,2.7112696917113865
"Cc1cc(=O)n(CC[C@@H](C)CCBr)cc1[N+](=O)[O-]
",2.87612,0.456647237023,3.200352150757426
"COc1ccc(Cl)cc1N1C[C@H](C(=O)N[C@H](C)c2ccccc2)CC1=O
",3.5789,0.8508317353,2.6500410054822456
"CC[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC[C@@H]1c1ccccc1
",2.7988,0.595288000411,3.0890758367939912
"CC(C)C[NH2+]C[C@@]1(c2ccc(Cl)cc2)CCC[C@@H]1C
",3.6172,0.826731471944,4.085924236706749
"O=C(Cc1cc([O-])nc(SCc2ccccc2)n1)Nc1cccnc1
",2.4187,0.541680479202,2.577735113942712
"COc1ccc(C)cc1[C@H](C)NC(=O)N[C@H](C)c1c(C)noc1C
",3.72986,0.850068123572,3.0698731211758234
"O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc2c3c(cccc13)CC2
",2.7017,0.937318002154,2.8165980886484374
"C[C@@H](O)c1cccn1Cc1cc(Br)ccc1F
",3.4913,0.901122108622,2.8674423205176893
"CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@@H]2c1ccccc1
",4.2497,0.748322932184,3.1689135973963696
"COc1cc(N)ccc1SCC(=O)N[C@H](C)c1ccco1
",2.8399,0.629169417926,2.6873224410255823
"C[C@@H](Cc1cc(C(=O)NCc2cccc(F)c2)on1)c1ccccc1
",4.0899,0.7089024117399999,2.564656230172924
"Cc1nc2n(n1)C[C@H]([NH2+][C@@H](C)C(=O)Nc1cc(C)on1)CC2
",-0.21166,0.840281995644,4.443917054788672
"Cc1noc(C)c1-c1n[nH]c2c1CN(S(=O)(=O)c1ccsc1)CC2
",2.49004,0.769958801866,2.98649275874115
"CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=O)sc(C)c1C
",3.90894,0.497454849545,2.294956795411913
"CC[C@H]([NH2+]Cc1cnn(C)c1C)c1cccs1
",2.0047200000000003,0.8695645393870001,4.053047537375298
"COC(=O)C[C@H]1SC(=O)N=C1Nc1ccc(Cl)cc1
",2.9489,0.860958741437,3.0868370652421344
"C[C@H]([NH2+][C@H](C)c1ccc2c(c1)OCCO2)c1ccccc1F
",2.9825,0.932694596273,3.608726413172223
"O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
",1.0735,0.460120864319,3.9432984231797277
"O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCCCn1cnnc1
",2.3125,0.6046436310409999,2.743579792551774
"Cc1cccc(C[C@]2(C[NH3+])CCC(C)(C)[C@@H]2O)c1
",1.94672,0.8484003112209999,3.9909534898266745
"O=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(-c2nnc3n2CCCCC3)c1
",4.4285,0.473561324137,2.3672854670922927
"COc1ccc(S(=O)(=O)N2CCN(Cc3cn4ccsc4n3)CC2)cc1
",1.9109,0.667572876219,2.28099748946366
"C[C@@H](Oc1cccc(Br)c1)C(=O)N1CC[C@@H](C)[C@H](O)C1
",2.4457,0.91773189124,3.1458508882791048
"COc1cc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O
",2.9042,0.488529835354,3.0948282407037304
"CC(=O)N(c1ccc(C)c(C)c1)c1nc(C[NH+]2C[C@@H](C)CC[C@@H]2C)cs1
",3.64784,0.866061853075,4.414812554379301
"Cc1ccc[n+](CC(=O)c2ccccc2)c1C
",2.47384,0.581091273114,2.179846389532864
"Cc1cc(C(=O)N2CCN(c3ncnc4nc(N)ccc34)CC2)c(C)o1
",1.7792400000000002,0.755291876315,2.5172787618129315
"O=C(c1ccc2[nH]ccc2c1)N(CC(F)(F)F)C1CCOCC1
",3.3514,0.922470719577,2.560611725636555
"Cc1cc(Br)c2c(c1)[C@H]([NH2+][C@@H]1CCO[C@@H]1C)CCO2
",2.32192,0.906015236972,4.705637136645285
"CN(C)C(=O)C1CCN(C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)CC1
",3.5668,0.8535074120139999,2.719807372838352
"N#CCCCC[NH+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1
",0.77088,0.8145861208509999,5.100274712129784
"COc1cccc(C[C@@H](C)NC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)c1
",3.3671,0.808602702544,3.1017622776887186
"CC[C@H](O)[C@@H](C)[C@@H]1CCCCC[C@@H]1O
",2.3346,0.6872693473199999,3.6296001868375565
"O=C(Nc1ccc(-c2ncc[nH]2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",3.6048,0.60517929742,2.3679900302371277
"C=C1C=C([O-])N2C(=NC(NC[C@@H]3CCCO3)=N[C@H]2c2ccc(Cl)cc2)N1
",1.4534,0.847060680908,4.1090496883062695
"CC(C)(C)OC(=O)N1CCC(C(=O)NCC2(c3ccc(F)cc3)CCCC2)CC1
",4.4008,0.774644451071,2.3315332975896013
"COc1cc([N+](=O)[O-])cc([C@H]2N[C@H](C(=O)[O-])CS2)c1O
",-0.2375,0.595712655839,3.892129840387893
"CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(C)c3)ncc2S1(=O)=O
",3.71142,0.466813702922,2.551018286131857
"Cc1cccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3sc(C)c(C)c3c2=O)c1
",2.76786,0.445708040121,2.985177436417999
"Fc1cc(Cl)cnc1N1CCC[C@H]1CCl
",3.0817,0.7394282640659999,3.035548277635364
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCS[C@H](C)[C@H]1C
",4.19182,0.8344685474279999,3.5578156205134555
"COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(N)=O)o2)cc1
",2.12548,0.530094379868,2.227723861600376
"[NH3+][C@H](Cc1ccc(O)c(F)c1)C(=O)[O-]
",-1.5658,0.6532332231719999,3.869539997567837
"[NH3+][C@@]1(C[C@H]2CSc3ccccc32)CCc2ccccc2C1
",3.4356,0.8842496793600001,3.87067305004401
"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
",3.2989,0.8299594072319999,2.1519549318052817
"CCC[NH+]1CCN(Cc2cccc(NC)[nH+]2)CC1
",-0.3471,0.776143948172,5.0727905739209085
"CC[C@@H](C)S(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccc(F)c(F)c2)C1
",3.3506,0.7412499392090001,3.4731486894121257
"O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
",3.9739,0.315604928694,1.8938667929191852
"Cc1cnn(C[C@H]2CCCN2C(=O)c2ccc(OCC3CC3)nc2)c1
",2.68012,0.807752632613,2.953125460942156
"CC[NH+](CC)Cc1cnc2c(C(=O)Nc3c(C)cc(=O)[nH]c3C)cnn2c1
",0.71144,0.606560192013,3.654684115684175
"Cc1cc(C)nc(NNC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)n1
",1.52198,0.636699619725,2.301017571803856
"C[C@H](Cc1cccs1)N(C)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1
",1.8091,0.8241387094120001,3.17985894064475
"CC(C)=CC[NH+](C)CCS(C)(=O)=O
",-0.4881,0.640851666937,4.700580583165946
"ClCCCSc1nnc(C2CC2)n1C1CC1
",3.2114,0.438687692626,2.521354629194485
"O=C1CSC(=S)N1/N=C/c1ccc(C(F)(F)F)cc1
",2.8996,0.616826925942,2.627827937607357
"Cc1cc(NC[C@H]2CN3CCCC[C@@H]3CO2)c(C#N)c(C)n1
",2.23532,0.929626720195,3.5130406988865097
"CC(=O)c1cccc(OC(=O)Cn2nc(-c3ccccc3)ccc2=O)c1
",2.7185,0.400468297116,2.034869406303578
"C[C@H]1CN(C(=O)c2cc3ccc(Br)cc3[nH]2)C(C)(C)CO1
",3.5699,0.833042494129,3.289383030874076
"CCC[NH2+][C@H]1CCC[C@H]1CCN1CC[NH+](C)[C@H](CC)C1
",0.1275,0.69975169358,5.830574667791918
"CC[C@@H](CN[C@H]1CC[NH+](C2CC2)C1)Oc1cccc(C)c1
",1.56162,0.8037896355069999,4.499459762270887
"Cc1cc(=O)c(C(=O)Nc2cnc(C(C)(C)C)nc2)c[nH]1
",2.02312,0.888074351644,2.686386940270225
"CCC[NH+]1CCCN(S(=O)(=O)c2cncc(F)c2)CC1
",-0.09,0.8714905820799999,4.153713646530577
"CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
",2.1411,0.8946332256380001,2.396904382354732
"CCc1nncn1CCNC(=O)N1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C
",2.4367,0.861622926549,3.3203271103436918
"CC1CC[NH+](C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
",1.2936,0.910529357457,3.3842427315537162
"Cc1cc2oc(=O)cc(CNC(=O)c3cc4cc(Cl)ccc4o3)c2cc1C
",4.73944,0.497106117821,2.317551467910896
"CCNC(=O)c1cccc(-c2ccc(Cl)c(C(=O)[O-])c2)c1
",2.1202,0.943870970937,2.2305762464268644
"O=C([O-])[C@H]1C=C[C@H](Nc2ccc([N+](=O)[O-])cc2C(F)F)C1
",1.6389,0.5104376840079999,4.080767786886115
"COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2cc(C3CC3)on2)C1
",3.7726,0.549860888874,3.1649227641501056
"CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)cc1
",4.2068,0.602759611209,2.44962278457956
"Cc1ccc(Nc2ncnc(NC3CCCC3)c2[N+](=O)[O-])cc1C
",4.09974,0.610373644441,2.260876921637077
"Cn1cc(C[C@@H]2CC[NH+](Cc3cc(C(C)(C)C)cc(O)c3O)C2)cn1
",1.7763,0.7464391489769999,4.465457923313567
"Cc1c(CO)[nH]c2ccc(Br)cc12
",2.73112,0.785423144454,2.3920628269319035
"Clc1ccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)cc1
",4.5895,0.6758015592450001,2.466776723964104
"CNC(=O)c1ccc(N2CCC([C@@H](C)O)CC2)nn1
",0.4334,0.845167119473,2.858553175546925
"COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1
",4.3859,0.389860170238,2.356002478065877
"CC[C@@H](C)c1nc2cc(C(=O)[O-])ccc2n1Cc1ccccc1
",2.9616,0.720957529427,2.8518293527689327
"C[C@@H](C[NH2+][C@H](C)c1ccc(N2CCOCC2)cc1)Oc1ccccc1
",2.6151,0.838748886661,3.4573708659992306
"Cn1ncc(NCCCCn2cnnc2)c(Br)c1=O
",1.0266,0.81308286837,2.9040489435245185
"CN(C)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1
",2.9158,0.679559540098,2.0250644539447897
"COC(=O)c1ccc([C@H]2Nc3c(C(=O)[O-])cccc3[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)cc1
",3.1332,0.821807103274,4.607139474805702
"CCOC(=O)[C@H](C)N(C)CC1=Cc2ccccc2OC1
",2.3458,0.774045578984,3.01770100916794
"Cc1cc(C)c(NC(=O)CNC(=O)c2cc(C)nc3onc(C)c23)c(C)c1
",3.1334,0.7293943745999999,2.337419516931577
"CSc1nc2ccccc2c(NCCc2ccc(C)o2)c1C#N
",4.3844,0.675870643178,2.5183250876591496
"Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cccc(O)c1)CC(=O)N2
",3.97012,0.5355211428850001,3.131527849325428
"CCc1cccc(NC(=O)NC(C)(C)CO)c1
",2.1414,0.752416020959,2.001571264114805
"CCc1[nH+]ccn1[C@H]1CCC[C@]([NH3+])(C(=O)OC)C1
",0.1334,0.798209094921,5.316615624834523
"CCC(CC)[C@@H](C)[NH2+]CC(C)(C)C(=O)[O-]
",0.1506,0.674068707833,4.697105825350807
"Cn1ccnc1[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccccc1
",2.1049,0.562561289778,2.748067880539286
"COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)N1CCc3ccccc3[C@@H]1CC2=O
",2.6009,0.439902614908,3.680303149844732
"COc1ccc(Cl)cc1Cn1cccc1[C@H](C)O
",3.2517,0.905953276721,2.709471727680505
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1oc2c(c1C)C(=O)CCC2
",2.95872,0.664629809904,3.2708993471071643
"CCS[C@@H]1CCCC[C@@H]1NC(=O)NCCc1ncc(C)s1
",3.35752,0.826359301924,3.5147876654286248
"Cc1cc(C)n(C[C@H]2CN(Cc3cc(=O)n(C)c(=O)n3C)CCO2)n1
",-0.20166,0.790859934241,3.1228245412097126
"NC(=O)C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)[O-]
",-1.4506,0.706959334104,2.6997963815266584
"Cc1ccccc1[C@@H]1CC(=O)c2c(C)nc(NCCN3CCOCC3)nc2C1
",2.75024,0.855741792949,2.9656371113085185
"Cc1cc(O[C@@H]2CC[NH2+]C2)ccc1Cl
",1.36292,0.79596148662,3.9313317335345737
"CCCNC(=O)CS[C@@H](C)c1cccs1
",3.0685,0.8218216387,2.833750475437561
"CCOc1nc(N(C)C2CC2)ccc1N
",1.6611,0.8222039143529999,2.437342124432435
"C[C@@H](Cc1ccc(F)cc1)[NH2+][C@H]1CCOC2(CCCC2)C1
",2.8119,0.901150407584,4.443337028907882
"Cc1cnn(-c2ccc(C(=O)NCc3ccccc3)o2)c1
",2.70372,0.795912355988,2.26941310340821
"CC(C)c1ccc(OCCN2CC[NH2+]CC2)cc1
",1.0678,0.856885705126,3.0184500413765303
"CC[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)C(=O)N1CCOCC1
",2.7523,0.862858858392,2.592533228508577
"COc1ncnc2c1nc([S-])n2C[C@H]1CC[NH+](C(C)C)C1
",0.0539,0.831739013018,5.13027409306878
"O=C([C@H]1NCCc2[nH]c[nH+]c21)N1CCN(c2cccc[nH+]2)CC1
",-0.8215,0.79540862423,4.882883567875092
"O=C(NC[C@]1(O)CCc2ccccc2C1)c1ccc(F)c(F)c1
",2.6146,0.91138928078,2.6960516012896427
"[NH3+]Cc1c(F)cccc1Sc1nccs1
",2.1753,0.897254251047,3.2054962672833436
"COc1ccc(NC(=O)c2ccc3c([O-])nc4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1OC
",3.75979,0.378215532346,2.9776026963510027
"C=CCc1cccc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O
",3.3363,0.402401422077,2.3773841614560816
"CN(C)c1cccc(C(=O)N(CCS(C)(=O)=O)C2CC2)c1
",1.4018,0.805181808872,2.2775546094431576
"C[C@]12CCC(=O)N1[C@@H](C(=O)NCCCCC1CCCC1)CS2
",2.9171,0.7577836598469999,3.26039894064475
"O[C@H](C[NH2+]C1CC[NH+](C2CCCCC2)CC1)c1cccc(OC(F)F)c1
",1.2648,0.6848969055130001,4.661349791152251
"C[C@H](CO)NC(=O)N1CCOCC1
",-0.591,0.63381725085,2.5448043593897225
"O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",3.1227,0.829765139122,2.560892768634464
"CCC([NH3+])(CC)C(=O)Nc1ccc(S(C)(=O)=O)cc1
",0.8293,0.852512789825,2.812836943524518
"N#Cc1csc(CN2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)c1
",4.18848,0.663639716804,2.983457661597594
"C[C@@H](C[NH2+]C1CCN(C(=O)C2CC2)CC1)c1ccccc1
",1.7545,0.8865840123469999,3.44511438365922
"C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cc(Cl)c2c(c1)OCO2
",1.5028,0.939580995946,3.850935922120758
"CC[C@@H](C(=O)N[C@@H](C)c1ccccc1N)c1ccccc1
",3.6398,0.801050448116,2.6321533629514398
"COc1ccc([C@@H](C)[NH2+][C@@H]2CCCNC2=O)c(OCc2ccccc2)c1
",2.1772,0.802640433591,3.5783856883062697
"C[C@@H](NC(=O)c1ccco1)C(=O)OCc1nc2ccccc2s1
",2.7510000000000003,0.723629083712,2.637472913823263
"CCc1nc2ccccc2n1C[C@@H](O)COc1ccc(F)cc1
",3.1777,0.7490478019679999,2.4018533334036825
"CC(C)[C@H](C)NC(=O)c1cc(Br)c(Br)s1
",4.0474,0.8394727229440001,2.8877474323268233
"CSc1nnc(C2CC[NH2+]CC2)n1C1CC1
",0.7757,0.805984130206,3.857048475348332
"COC(=O)[C@@H]1C[C@@H]1C(=O)N1C[C@H](n2cccn2)Cc2ccccc21
",1.8226,0.8132017567290001,3.6139238956615114
"CCN[C@H]1[C@H]([NH+](C)CC2CCCCC2)CCC1(C)C
",2.2481,0.782724544429,4.743829541096182
"CC(=O)Nc1ccc(NC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)cc1
",3.73076,0.634544947412,2.163754336061832
"CC[C@@H]1CCC[C@@](O)([C@@H]2CCOC3(CCCC3)C2)CC1
",4.4472,0.724691895643,4.266950737592485
"COc1ccc(C)cc1NC(=O)C[NH+]1CCN(c2cccc(O)c2)CC1
",1.05282,0.759561627718,3.1441296973638693
"C[NH+]1CCN(C[C@@H](CS(=O)(=O)c2ccc3ccccc3c2)N2CC[NH+](C)CC2)CC1
",-1.3573,0.6262065097389999,4.592679787020698
"CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
",2.6011,0.8438938398970001,2.701685525259027
"CC(C)[C@H]([NH2+]CC[C@H]1CCCO1)c1ccc2c(c1)CCO2
",2.4511,0.8728263031899999,4.040292974381968
"CC[C@H](NC(=O)NC[C@@H](C)Sc1ccccc1)c1nccs1
",4.0742,0.722166644348,3.179423116468927
"CC(C)OC1CCC([NH2+][C@@H]2CCc3ccccc3C2)CC1
",2.8435,0.899123892959,3.871590827543205
"Cc1csc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
",2.91102,0.872604690738,2.126229853746876
"C[NH2+]C[C@@H](C)C(=O)Nc1cc(-n2cnnn2)ccc1F
",-0.4308,0.806365139077,3.5779435915855213
"Cc1noc(C)c1C(=O)N1CCC[C@H]1c1ccccc1Cl
",3.92214,0.816214960976,2.5984911502824275
"CC[NH2+][C@@H]1CCC[C@H]1CC[NH+]1CCCC1(C)C
",0.5858,0.7150085559630001,6.019805415986966
"C[C@@H](c1nc(N)nc(N(C)C)n1)[NH+]1CCCN(c2ccccc2C#N)CC1
",0.24768,0.818161066188,4.289714095903304
"C=CCNC(=O)c1ccc(NC(=O)c2c(C)[nH]c3ccccc23)cc1
",3.64442,0.607239932041,2.016737260011963
"O=C([O-])c1cc(-c2cccc(F)c2)nc2c(F)cccc12
",2.5435,0.725022545521,2.4053567886199136
"CCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC=CCC2)c(=O)[nH]c1=O
",0.8645,0.7199131454500001,3.1820539726478416
"CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)c2ncccc2[N+](=O)[O-])C1
",2.4969,0.608824080838,3.639584837152155
"Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CC[C@@H](C)[C@H](O)C2)c1
",3.37734,0.846035356524,2.86569545753704
"Cc1ccc(CNC(=O)NC[C@H](C)CN2CC[NH+](C)CC2)cc1
",0.26062,0.721332613488,3.5893884060233687
"CC[C@@H]1CN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C[C@@H]1[NH+](C)C
",0.6623,0.8832320923970001,3.979157338496965
"Cc1ccccc1CNC(=O)c1nn2ccccc2c1Cl
",3.22612,0.7943579823370001,2.137026697355246
"CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCC[C@H]1Cc1ccccc1
",0.0134,0.761286595996,4.000661328624482
"C[C@@H](c1ccc2c(c1)OCCO2)c1nc(Cc2ccc(F)cc2)no1
",3.7225,0.703803090904,2.8149726421855683
"COc1ccc(OC(=O)[C@H]2CCOc3ccccc32)cc1F
",3.306,0.633084020272,2.6033187357984233
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)NCc1ccncc1
",-0.2485,0.8413040162369999,3.5315346866341804
"CC[C@H]([NH3+])Cc1c(C)nn(Cc2cccnc2OC)c1C
",1.51484,0.884675342166,3.4641907231817672
"CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O
",4.3862,0.6580755364190001,3.2142334828645875
"COC(=O)c1ccc(C[NH2+][C@@H](C)c2ccc(F)cc2)nc1
",1.8319,0.860208270051,3.343667682225062
"O=C(C[NH+]1CCC[C@@H]1c1cccs1)N1CCN(c2cccc(Cl)c2)CC1
",2.4701,0.867515636356,3.952483210573476
"N#Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
",2.90098,0.930326977141,2.37783555944352
"COc1ccc(OC)c(NC(=O)c2cccn(Cc3cc(C)ccc3C)c2=O)c1
",3.78294,0.672345786021,2.07190765656396
"Cc1cc(C)n(-c2ccc(N[C@@H](C)c3cccc(-n4cncn4)c3)nn2)n1
",3.03294,0.582111114966,3.0191947132307533
"C[C@H]1C[NH+](Cc2nnc(-c3ccc(Br)s3)o2)CC[C@@H]1N
",1.3126,0.878068336226,4.891932463545944
"CC[C@H]1CC[C@@](C[NH3+])([C@H](O)c2ccccc2OC(F)F)C1
",2.7598,0.843789199005,4.1825802662496665
"CCc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NC(c1ccccc1)c1ccccc1
",3.7484,0.616227266823,2.9107141462867383
"C[C@H](c1nc(N)nc(N(C)C)n1)N(C)CCc1ccccc1
",1.7553,0.8827446323039999,2.847675860640793
"CC(C)C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1
",0.7626,0.8110537675939999,4.2833177188762415
"O=C(c1cc(C2CC2)n[nH]1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
",0.8761,0.8508466085430001,2.6269733983212
"CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(Br)cc2)on1
",4.3763,0.655101298732,1.9543565561906175
"C[C@H]1CC[C@H]([NH+]2CCC(C(=O)N3CCCC3)CC2)C1
",1.0923,0.8047113562199999,4.374773198311182
"C[C@H]([NH3+])c1ccc(N2c3ccccc3CC[C@@H]2C)cc1O
",3.1679,0.876564649804,3.4994365441769966
"Cc1c[nH+]c(CNCc2ccccc2)[nH]1
",1.4270200000000002,0.781344802888,3.277651999922797
"CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OCC)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)c1[O-]
",2.90782,0.415216629267,3.1357994562180687
"Cc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)[O-]
",3.44622,0.7000295403389999,2.3974104539609518
"FC(F)(F)COc1ccccc1OCc1noc(C2CC2)n1
",3.4671,0.7992619814990001,2.2910429601644235
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)c2cnc(Oc3ccccc3)cn2)CC1
",2.2093,0.8315621556530001,2.956409737104208
"COc1ccc(C[NH2+]Cc2c(C)nn(Cc3ccccc3Cl)c2Cl)cn1
",3.21382,0.661704665813,3.0925097389439102
"CC(=O)c1ccc(CNC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)nc1C
",2.38062,0.674823209914,2.968999868075328
"O=C(NC[C@@H](O)COCC1CC1)c1cc2c(nc3sccn32)s1
",2.1278,0.6862252836399999,3.2413519348022835
"Cc1ccccc1C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1
",4.19792,0.438106216689,3.17738931798155
"C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1cccc(Cl)c1
",1.8451,0.8554691966600001,2.6091911646690487
"C/[NH+]=C(/NCc1ncnn1C)N[C@@H](C)c1ccccc1Br
",0.0844,0.553428367782,3.7081148790959872
"Cc1n[nH]c(C)c1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CCOC(C)(C)C1
",3.17504,0.855863873354,3.1272748680753266
"COc1ccc(S(=O)(=O)N[C@@H](C)c2ccon2)cc1C(=O)N(C)C
",1.4245,0.851370262431,2.9281261707673654
"Cc1ccc(OC2CCN(C(=O)N[C@@H](C)CCCO)CC2)cc1C
",3.01724,0.831468485876,2.6593776659541533
"CC(C)(C)c1n[nH]c(C(=O)N[C@@H]2CCCOC2)n1
",1.011,0.834463897139,3.2570178815266586
"CS(=O)(=O)[N-]CC[NH2+]Cc1ccc(N2CCOCC2)cc1
",-0.0801,0.7360859352079999,3.7320759281244777
"CCCC[C@@H]1CCC[C@@H]1NC(=O)NC1CC[NH+](CC(=O)N(C)C)CC1
",0.78,0.64367564642,4.320234072381889
"Cc1cc2nc(C[C@H](NS(=O)(=O)c3ccccc3)c3ccc(F)cc3)cc(O)n2n1
",3.14472,0.487057185716,2.9546393661009884
"CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NCCc1ccc[nH]1
",2.0412,0.5242931650370001,2.9134531425036005
"COc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1C
",4.21572,0.570972803538,2.0715441329405007
"CCn1ncc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)c1C
",2.5228200000000003,0.724214294058,3.289924795965243
"Cc1c(N2CCC(C(=O)N3CCN(C4CCCCC4)CC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1
",2.53792,0.653665609849,2.5573536740637497
"O=S1(=O)C[C@@H](c2ccccc2)[C@@H](OS(=O)(=O)[O-])C1
",0.044,0.591702573027,3.678567304583346
"Cc1cccc(CCCOC(=O)c2csc(-c3ccc(C)o3)n2)n1
",4.20454,0.476283681725,2.422515747133831
"O=C(NCc1ccc([N+]2=CCCC2)cc1)C1=Cc2cc(F)ccc2OC1
",3.4265,0.840109142234,3.0543193680061718
"C[NH+](CCN1CCOCC1)Cc1cccc(NC(=O)c2ccccc2Cl)c1
",1.9392,0.765980625661,3.2440988552425867
"O=C(Nc1cccc(OC2CCCC2)c1)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.2724,0.705420894672,4.260985073491733
"Cc1ccc([C@@H]2C[NH2+]CC[C@H]2[C@H]2CC=CCC2)cc1
",3.01822,0.774987229517,4.338762502945652
"C[C@H]1CCC[C@@](O)(c2ccc(Cl)s2)CC1
",4.1893,0.705974881999,3.3379130978663065
"Cc1cc(/C=C(/C#N)C(=O)N2CCN(CC#N)CC2)c(C)n1CCC(C)C
",2.7258,0.437863629971,2.7435328225448816
"CCCC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2C)c1
",4.23692,0.665776703813,1.9383515126459585
"CCOC(=O)N1CCC([NH2+]Cc2c[nH]nc2-c2ccc(C)c(C)c2)CC1
",2.37784,0.863182844645,3.44449393852811
"COc1cc(OC)cc([C@@H](N)c2[nH+]ccn2C)c1
",0.9045,0.8873918058140001,3.888388650757428
"CC[C@@H](C)C[C@H](C)Nc1c(F)c(F)nc(F)c1F
",3.8746,0.623835793353,3.5469849538034275
"COCC[C@@H](C)NC(=O)c1cnn(C(C)C)c1C
",1.92722,0.847371447035,2.8150511892189662
"CCOc1ccc(NC(=O)N(C)CCCC(=O)[O-])cn1
",0.4741,0.799361989379,2.6933334177690598
"COc1cc(C)cc(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)c1O
",3.17402,0.6844931486660001,2.7595585874132507
"Cc1ccsc1/C=C/c1ccc2cccc(O)c2n1
",4.48072,0.709968321659,2.50846600646158
"Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2NCc2ccc(F)cc2)cc1
",5.26632,0.457426471462,2.210797109661266
"CCc1cc(CNc2cc(-n3cccn3)nc(N)n2)on1
",1.4069999999999998,0.7367567196539999,2.7504693455267475
"CC(C)CN1C(=O)NC(=N)C12CCCCC2
",2.34777,0.7422010575200001,3.5605085392746836
"Cc1ccc(CCC(=O)N2CCn3cccc3[C@H]2c2ccccc2)o1
",3.95392,0.6995906626199999,2.7731895020380453
"Cc1cc(C#CCCO)ccc1NC(=O)[C@@H]1CCO[C@H]1C
",2.09242,0.840449959887,3.3458592299657823
"CCN1CC[NH+](C[C@H](C)CNC(=O)NC[C@H]2CCC[C@H](C)C2)CC1
",0.9684,0.656603009383,4.497146411892085
"Nc1cnn(CC(=O)O[C@H]2CCOC3(CCOCC3)C2)c1
",0.7367,0.8413655137270001,3.912759976646676
"COC(=O)CCCNC(=O)N1C[C@@H](C)CC[C@H]1C
",1.7696,0.620291410899,2.923152233939705
"C[C@@H]1C[C@@H]1COC(=O)CN(C)c1ccccc1[N+](=O)[O-]
",2.2302,0.454177922784,3.1040862506443037
"NC(=O)c1ccc(C(F)(F)F)nc1N[C@@H]1CC[NH2+]C1
",-0.0531,0.7441781685950001,4.059857339887664
"CCC[C@H](C(=O)Nc1ccc2c(C)n[nH]c2c1)[NH+](C)C
",1.12302,0.7755170792910001,3.8135363488282783
"COc1ccc2c(=O)cc(C(=O)N(C)Cc3cccc(F)c3)oc2c1
",3.2129,0.7199040443510001,2.112469038374444
"C[C@H]([NH2+]C[C@]1(C)CCCO1)[C@H](C)C(=O)[O-]
",-1.1066,0.665720930484,5.3574742606426335
"CON/C=C/C(=O)Nc1ccc(F)cc1
",1.4289,0.589478889548,2.3689331188039158
"O=[N+]([O-])c1ccc2oc([S@@](=O)[C@H]3CCC[NH2+]C3)nc2c1
",0.5694,0.671182285492,4.664918504355505
"Cc1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N(C)C
",2.74242,0.688344908996,2.088546006201124
"CC(=O)Nc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
",1.6345,0.8413577684360001,1.92406861918068
"Cc1ccc(OCCNC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc1
",2.49304,0.816249284287,2.362891507669856
"CCCN1CCO[C@H]([C@@H](NC)c2[nH+]ccn2CCC)C1
",1.0835,0.8241071915520001,4.4661387472704845
"NC(=O)C1(NCC(=O)NC(=O)Nc2ccccc2)CCCCC1
",1.1125,0.659514132636,2.268589950488627
"COC(=O)[C@]1(NC(C)C)CC[C@@H](OC[C@@H]2CCOC2)C1
",1.5018,0.7568115425669999,3.877991717449936
"CCC[NH2+][C@@H]1[C@H](n2cc[nH+]c2C(C)C)CCC1(C)C
",2.1287,0.84969447355,5.640604704497304
"C[C@H]1C(=O)N(C[C@H](O)COc2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C
",2.0861,0.833593532471,3.3551305323671974
"CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1
",3.4383,0.83354815273,2.111565346453405
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)N1CCC(c2[nH]c(-c3ccc(F)c(F)c3)c[nH+]2)CC1
",2.676,0.514852706416,4.627699547957762
"NC(=O)CN1CC2(CCC1=O)CC[NH+](Cc1ncccn1)CC2
",-1.2506,0.7653623361920001,4.3444834033337525
"O=C(OCc1ccccc1)N1CC[C@H](Cn2c(CO)nc3cccnc32)C1
",2.5823,0.7488087500470001,2.7655606783270006
"CCc1c(C)c2ccc3c(c2oc1=O)C[NH+](Cc1ccc2c(c1)OCO2)CO3
",2.3275200000000003,0.707871724992,3.9418952309666366
"COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)c(OC)c2)C3)cc1Cl
",5.1487,0.608434070885,3.249597565310964
"CCN(C(=O)CSC[C@@H](C)CO)c1nc2ccccc2s1
",3.0108,0.841450097616,2.864912271534058
"C[S@](=O)c1ccc(NC(=O)c2ccnc(OC(C)(C)C)c2)cc1
",3.2486,0.917986018706,2.8280494372997858
"CC[NH+](CC(=O)NC1CCCCC1)C1CCCCC1
",1.6728,0.786849706654,3.796597608849471
"CC[C@@H](CSC)N(C)C(=O)c1cscc1C
",3.27012,0.793244172365,3.5568265015449714
"CO[C@H]1C[C@@H]([O-])C12CC[NH+](CC(=O)N1CCCc3cc(C)ccc31)CC2
",0.08692000000000001,0.855627179866,5.155352634485504
"COc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c(OC)c1
",3.39132,0.8760331512809999,1.9697386570084452
"COc1ccccc1Cn1ncc2[nH]c([C@@H]3CC=CCC3)nc21
",3.64,0.729050786382,3.188098047513103
"NC(=O)C[C@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1
",1.6213,0.925327983459,2.5834130043488748
"CCc1noc(C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)n1
",-1.8248,0.709654799797,5.3375846713061135
"CCCCN1CCc2[nH]c[nH+]c2C12CCN(c1noc(-c3ccccc3)n1)CC2
",3.0327,0.713125096741,3.9478790836749305
"COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](CC4=c5ccccc5=[NH+]C4)CC3)C2=O)c1OC
",-1.6261,0.442904897464,4.544007902939455
"CCC1(C(=O)Nc2cc(N)c(F)cc2F)CCCC1
",3.4559,0.807179243079,2.450626458317417
"CCCCCNC(=O)NNC(=O)c1ccc(C)nc1C
",1.83264,0.57119480668,2.105881389797032
"CCOc1cccc(NC(=O)c2cc(S(N)(=O)=O)oc2C)c1
",1.88642,0.8773910404369999,2.2164695110329102
"Cc1cc(CSc2nnc(NC3CC3)s2)no1
",2.70112,0.837379480562,2.512262814179646
"C[C@@H](NC(=O)c1ccoc1)C(=O)NNC(=O)c1ccccc1
",0.8591,0.7404266871070001,2.465159678726464
"Cc1ccc([C@@H](C)NC(=O)NCC(F)(F)F)cc1
",2.91752,0.854180631829,2.364304073834351
"Cc1ccc(C[NH+](Cc2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)C(C)C)s1
",1.78022,0.834552870341,4.7288619366914935
"C[C@@H](Cc1cccc(F)c1)NC(=O)N1C[C@H]2CCCC[C@H]2C1
",3.5883,0.886579777029,3.077219608915584
"Cc1[nH]nc(C(=O)NCC(C)(C)c2cccc(Cl)c2)c1[N+](=O)[O-]
",2.98732,0.640428634426,2.5701965967951743
"C[C@H]1CN(C(=O)C(=O)Nc2cccc(OCC(F)(F)F)c2)CCO1
",1.8135,0.8538670774789999,2.7855009098744112
"O=c1[nH]c(N2CCCC2)nc2nccc(/C=C/c3cccc(Cl)c3)c12
",3.7421,0.757060186611,2.637558085491712
"CC[NH2+][C@@H](C)c1ccccc1SCC(C)C
",3.079,0.7444202675339999,3.738258539274684
"C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OC2CCCCC2)C1=O
",2.3295,0.679812149697,2.6201406260406004
"O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
",2.9674,0.612315087337,1.6590500138098694
"CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O
",3.4564,0.5101279209480001,3.0124266964177298
"C[C@@H]1CN(C(=O)NC(=O)CCCCC(=O)[O-])CCO1
",-0.7464,0.693387004254,3.2529567481716866
"N/C(=N\O)c1cc2cccc3c2n(c1=O)CCC3
",1.0422,0.344362946619,2.5509231182996075
"C=CCn1c(O)nc(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccc(OC)cc32)c1=O
",0.5393,0.510768374003,4.112366077291793
"N#Cc1ccc([C@@H](SCCCc2ccccc2)C(N)=O)cc1
",3.45068,0.7795724107719999,2.63088357096326
"O=C(COc1ccc(C(=O)N2CCCCCC2)cc1)C1CC1
",3.0607,0.8296401821330001,1.8922200604834598
"Cc1cc(N(C)C[C@@H]2CCC[NH+]2C)c([C@H](C)O)cc1F
",1.30072,0.880448885251,4.797011680819899
"O=C([O-])c1c(S(=O)(=O)N2CCCCC2)sc2c1CC[NH2+]C2
",-1.0943,0.801448824947,3.9005325382939686
"Cc1ccc2ncc(C(=O)Nc3ccn(CC(F)F)n3)n2c1
",2.35662,0.8052420180230001,2.735102513514301
"CN(C)C(=O)C[C@@H]([NH2+]C[C@@H]1CCCO1)C(N)=O
",-1.939,0.604912242661,4.343352533191527
"CC(C)[NH2+]Cc1ncnn1[C@@H]1CCOC2(CCCCC2)C1
",1.8043,0.927254852498,4.588134503758908
"CNC(=O)[C@@]1(C)CN(Cc2cnc(C)nc2)CCO1
",0.12192,0.86196742971,3.3662655122668084
"O[C@@H]1CCCC[C@H]1Cc1ccccc1
",2.7802,0.755460932906,2.4533925668987244
"C#CCOc1ccccc1C[NH+](C)[C@@H](C)c1ccc([S@@](C)=O)cc1
",2.2119,0.7844986487160001,4.287156511844809
"CC(=O)Nc1ccc(C(c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
",5.0141,0.657450853729,2.239827249861145
"CCSc1nnc(/C=C/c2ccccc2)o1
",3.352,0.7435216054970001,2.4447422560357293
"CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1ccc(F)c(F)c1
",3.9955,0.587139551377,2.5030998523549712
"CCCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1
",3.9057,0.6955599670170001,2.685233997773155
"O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCOC1=O
",3.2765,0.605740331718,2.332386343912193
"CC1(C)C(CNC(=O)C[C@@H]([NH3+])c2ccccc2)C1(C)C
",2.1581,0.8526709840719999,3.4918702451206656
"CC(C)Oc1cccnc1C(=O)NC[C@](C)(O)c1ccc(F)cc1F
",2.7845,0.8353396910950001,2.9222850763267716
"C/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)C1=C([O-])c2ccccc2C1=O
",3.4272,0.543829067232,2.4608814182774825
"CCN(CC)C(=S)NC(=O)CN1C(=O)c2ccccc2C1=O
",1.0255,0.672038099607,2.2010564341098338
"N#CCOc1cccc(NC(=O)COc2ccccc2)c1
",2.60648,0.8811228116390001,1.742696331655374
"CCC[C@H](CC)N1CC(=O)N2CCC[C@@H]2C1=O
",1.3983,0.750303867595,3.325493392794459
"Cc1nn(-c2ccc(C(=O)N(C)[C@H](C)c3ccncc3)cc2)c(C)c1Cl
",4.3707400000000005,0.657612566281,2.6961229449984043
"CCc1ccc(O[C@@H](C)C(=O)N2CCN(CN3CCCCC3=O)CC2)cc1
",2.1305,0.769437144033,2.6634030587314057
"O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2)N1CCOCC1
",2.929,0.7994836204469999,3.4966658440998786
"C1=C[C@@H]([NH+]2CCN(c3ncccn3)CC2)CCC1
",0.2902,0.7782950226049999,4.389826189218964
"C[C@@H]1C[C@@H]([NH3+])CN(C(=O)c2ccc(Br)c(F)c2)C1
",1.6807,0.848711556304,3.601486613845513
"Cc1ccccc1CC1CN(C(=O)c2ccc3c(c2)NC(=O)CO3)C1
",2.64062,0.93411690007,2.2909086576284303
"Cc1nc2nc(SCC(=O)N3CCCC3)nn2c(C)c1Cc1ccccc1Cl
",3.69984,0.577824949767,2.461589660047279
"CCc1nc(CNC(=O)N[C@@H]2CCCC[C@H]2CO)cs1
",2.0558,0.782052343955,3.1634707310761527
"Cc1sc2ncn([C@@H](C)[C@@H](C)C(=O)NN)c(=O)c2c1C
",1.26184,0.512356382472,3.627513875220985
"CCC[C@H](C)NC(=O)c1ccc(Br)o1
",2.9605,0.89518010937,2.5329949926438857
"Cc1ccc2cc(C(=O)NC[C@](C)(O)c3ccc(F)cc3)c(C)nc2c1
",3.62824,0.734186474921,2.6744537142291733
"CC[C@@H](C)N(C)C(=O)c1cccc(/C(N)=N/O)c1
",1.6516,0.371473758528,2.6641858046035822
"O=C([O-])[C@H](Cc1ccccn1)c1ccc(F)cc1
",1.2969,0.8233624049580001,2.8195148770017706
"CCCCN1CC(=O)N2[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3[NH+]=c4ccccc4=C3C[C@@H]2C1=O
",-0.07,0.620904881197,4.343528596236437
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cccc(OC)c2OC)cc1
",4.0749,0.5748265109130001,3.6491551713662354
"COc1cc(OC)c2c(C)c(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc2c1
",1.82402,0.585037425092,3.194632200105893
"CC(C)n1nccc1NC(=O)N[C@H](C)CO
",0.9663,0.725622464045,2.8457395605789615
"C[C@H](C(=O)NC1CCCC1)N1CCN(c2nccs2)CC1
",1.7124,0.927051440811,2.6192152916037355
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N1CCCCC[C@@H]1CC(C)C
",4.70982,0.752395395978,2.6152967250650736
"Cc1c(C(=O)Nc2nnn[n-]2)nnn1-c1ccc(F)c(Cl)c1
",0.76272,0.770014090987,3.421344697137128
"CCC[NH2+][C@H](C)c1ccccc1O[C@@H]1CCC[C@H](C)C1
",3.6785,0.8195307941259999,4.033541370428536
"Cc1cc(C)n(CCc2c(-c3ccccc3)[nH+]cn2CCc2cc(=O)[nH]cn2)n1
",2.35124,0.527180929264,3.5193693171256206
"Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1ccccc1SC2
",3.6653,0.760761769071,2.2644099295380755
"CCc1cnc(NC(=O)CNC(=O)c2ccc(F)cc2F)s1
",2.3522,0.8871806977169999,2.13972814911614
"CCCNC(=O)[C@H](C)[NH2+][C@H](C)[C@@H](C)C(=O)[O-]
",-1.761,0.576451538454,4.7727152175622845
"C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Br)cc1
",3.9982,0.504396091234,2.202428159253566
"CC[C@H](C(N)=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",-0.1212,0.791651872007,2.964306206542684
"O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1
",3.3102,0.73683012237,2.6541602068464485
"O=C(N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12)C1CC1
",1.2642,0.900064750114,3.439408267036629
"C[C@@H]1OCC[C@@H]1C(=O)NCCN(C)C(=O)OC(C)(C)C
",1.3945,0.8568002886149999,3.3530491437260643
"COc1nn(C)c2nc(C)c(CCC(=O)NC[C@@H]3C[C@H]3C)c(C)c12
",2.29854,0.883702267651,3.3268513460278952
"CCCCn1nccc1NC(=O)c1ccccc1C(F)(F)F
",3.9543,0.8773471436750001,2.1753286535297587
"Cc1c(F)cccc1NC(=O)N(C)C[C@@H](C)c1ccccc1
",4.40152,0.853385493997,2.4645822919144376
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCl
",1.2546,0.747062550582,2.545529970282701
"COc1cc(OC)cc(N2C[C@H](C(=O)NCc3ccoc3C)CC2=O)c1
",2.27452,0.858435979894,2.8089310851459266
"Cc1cc(F)c([C@](C)(NC2CCCC2)C(N)=O)cc1F
",2.50592,0.8900986799770001,2.9795239945159264
"CC(=O)N1CC[C@@H](C(=O)N(Cc2ccccc2)C[C@@H](O)c2cccs2)C1
",2.6787,0.8445997251809999,3.007235634252216
"O=C(c1ccoc1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
",3.9137,0.5130322757810001,2.3770036521696127
"Cc1nc2cc(C(=O)N[C@@H](CO)c3ccco3)ccc2n1-c1ccccc1
",3.39032,0.559727434638,2.722952701396432
"CCc1cccc(S(=O)(=O)NCCCS(C)(=O)=O)c1
",0.962,0.7720231963699999,2.031146681081079
"O=C(NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Cl)c1
",3.877,0.609472817537,3.82400301226428
"Cc1ccncc1NC(=O)c1ccc(Br)nc1
",2.79982,0.8604533676880001,2.09700600491748
"CCN(CC)C(=O)C1=CC(c2ccccc2OC)=NS(=O)(=O)N1C
",1.4268,0.8119637472050001,2.784583099848007
"CC[C@@H]1CN(CC(=O)NCc2ccco2)CCO1
",1.0066,0.861292717931,2.6089995620000312
"CCc1cc2c(=O)n(CC(=O)N3CCCC[C@H]3CC)cnc2s1
",2.8115,0.858743989454,2.8803779918221863
"CN(Cc1nccs1)C(=O)NC[C@H]1CC[NH+](C2CC2)C1
",0.3517,0.842010606359,4.627400285732024
"CC[NH2+][C@@H](CSC(C)C)[C@@H]1CCOC2(CCSCC2)C1
",2.7723,0.810636669533,5.36490497608458
"COc1ccc(CNC(=O)c2cccc3c2NC(=O)C3)cc1
",2.1198,0.911336807357,2.02330137916478
"COC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OC2CCCC2)c1
",2.9738,0.639300881527,2.845154879434263
"CO[C@@H]1CCC[C@H](C(=O)NCCn2ncc(-c3cc(C)no3)c2C2CC2)C1
",3.04532,0.798534610834,3.530124222618693
"Cc1cc(C[NH+]2CC[C@](C)(C(=O)[O-])C2)c2ccccc2n1
",0.08802,0.89227580006,4.489004731921455
"C[C@@H](Nc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccsc1
",3.7057,0.550166345205,2.994452874407962
"C[C@@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(C(=O)[O-])c(Cl)c1
",-0.3862,0.8211635935770001,4.315258846509139
"Cc1ccc(C[NH+]2CCC[C@H](c3nc(C)no3)C2)cc1
",1.64894,0.931421668518,4.205605437204869
"C[C@H](c1ccncc1)N(C)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
",4.4602,0.702346724613,2.9618967375881127
"C[NH2+]C[C@H](C)C(=O)N1CCC[C@@H](C)C1
",0.0742,0.7049406770350001,4.024089772388998
"O=C(CSc1ccnc(C(=O)[O-])c1)NC[C@@H]1CCCO1
",-0.1676,0.75642264785,3.1741808096306343
"COc1ccc(C[NH+]2CC[C@@H]3CC[C@H](C2)N3C)cc1C#N
",0.81828,0.908527037774,5.190119191882727
"COCC[C@H](C)C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
",2.2264,0.8076827017749999,3.72067227993337
"CN(C(=O)CCS(=O)(=O)c1ncccc1Cl)c1ccccc1
",2.5618,0.8381283293790001,2.31959422730025
"C[C@H](CNC(=O)OC(C)(C)C)[NH+](C)Cc1ccc(C#N)o1
",1.07918,0.862748703524,4.421908214879175
"C[NH+]1CCN(C(=O)Nc2cccc3ccccc23)[C@@H](c2ccccc2)C1
",2.9433,0.728711582675,3.5168085142172014
"CNc1ccc(-c2cc(NCc3ccccn3)nc3[nH]ccc23)n[nH+]1
",2.4878,0.521516895461,3.4823017559271623
"CC(C)[C@H]([NH2+][C@H](C)C1CC1)c1ccccc1
",2.7456,0.7782677569679999,3.857656925939194
"CCc1cnc(CCNC(=O)N2CCc3cc(C)ccc32)s1
",3.32872,0.923392160081,2.4684442363076364
"CCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
",2.9093400000000003,0.846960932615,2.1661070603524664
"CC1(C)CC[C@@H](Oc2ccc(F)cc2F)[C@@H]1[NH3+]
",2.1427,0.850253259155,3.7555652422216266
"Cc1cc(C)n(CC(=O)N2CCCCC[C@H]2c2cccn2C)n1
",2.98234,0.865186514217,2.845038346851773
"CC1=N[C@H](C(=O)N2CCC3=NN=C(C45CC6CC(CC(C6)C4)C5)[C@@H]3C2)N=C1
",2.7333,0.7379126740719999,5.754139759673637
"CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2OCC2CC2)cc1
",3.4079,0.699243899416,1.944001215035387
"Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCCC1
",1.7174200000000002,0.8692313007060001,1.9270959281244764
"O=C([O-])c1ccc(C(F)(F)F)nc1SC1CCOCC1
",1.735,0.857412506711,3.1426058653215083
"[NH3+][C@H]1CCCCC[C@H]1C[NH2+]C[C@@H]1CCOC1
",-0.2229,0.663575163275,5.10072384795628
"C[C@H]1CCC[NH+]1CC(=O)NC1CC[NH+](Cc2ccccn2)CC1
",-1.1877,0.674291512116,5.285414897189577
"Cn1cc(CNC(=O)Cn2ccc(C(=O)[O-])n2)cn1
",-1.7035,0.7331760426330001,2.818302934816245
"CC(C)(C)Oc1cc(CNC(=O)N[C@H]2CCCC[C@@H]2CO)ccn1
",2.6092,0.769970525784,3.2145467341759097
"CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)[C@H](C)S(C)(=O)=O)nc12
",4.386,0.572406420075,2.8824834427548485
"C[C@H]1CCCC[C@H]1NC(=O)N(C)C[C@@H](C)O
",1.5873,0.777278264606,3.2145460304249753
"S=C(Nc1cccc(Cl)c1)N(Cc1ccc(Cl)cc1)Cc1ccco1
",5.9856,0.536089738689,2.0465416207920266
"CC(C)(C)[C@H](C#N)NC(=O)c1cnc(-c2ccoc2)s1
",3.07118,0.930142181893,3.5225329921849227
"Cc1ccc([C@H](C)[NH2+]CCCNC(=O)c2occc2C)cc1
",2.34094,0.772101304603,3.5085701005626917
"CCN(CCNS(C)(=O)=O)c1cccc(C)c1
",1.3705200000000002,0.845063157249,2.105697351071326
"Cc1ccc(C(=O)[O-])cc1NC(=O)C[C@@H]1SC(=O)N(c2ccccc2)C1=O
",1.95572,0.850518272143,2.9553582635266107
"Cc1cccc(C2(C(=O)Nc3ncccn3)CCC2)c1
",2.8454200000000003,0.923297634538,2.2259716658367825
"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)/C([O-])=N/S(=O)(=O)C1CCCC1
",1.8623,0.592602163005,3.543669294551025
"CSC(C)(C)CNC(=O)C1CCN(C(=O)N2CCCC2)CC1
",2.172,0.863639810966,2.5345500911085725
"CC[NH2+][C@H](CC[NH+](C)C1CCC(C)(C)CC1)C(=O)[O-]
",-1.4382,0.6305362613009999,5.800248508882962
"COCCOc1ccc(NC(=O)c2cc(F)c(Cl)nc2Cl)cc1
",3.805,0.610379509221,2.1131356864353723
"Cc1cc(C(=O)NCc2nc(C3CCCCC3)no2)c(=O)[nH]c1C
",2.35244,0.896766239541,2.5437599533112856
"COC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2cc3ccccc3o2)c1
",4.4938,0.61593340599,2.5166205021709622
"Cc1cc(C)n2nc(C(=O)N3CCC(CC(N)=O)CC3)nc2n1
",0.46874,0.903770121332,2.5168570806661403
"Cc1ncccc1NC(=O)N[C@H](C)c1cc2ccccc2o1
",4.01892,0.7391876622560001,2.5960176368973245
"CCn1cc(-c2cc(C(=O)N3CCC[C@@H]3Cc3cccnc3)c3ccccc3n2)cn1
",4.3605,0.468845919681,2.8754973915969892
"O=C(N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21)c1ccco1
",2.2037,0.8583966804880001,2.3479833356175064
"COC(=O)c1cc(-c2ccc(C(=O)[O-])nc2)cs1
",0.9602,0.780807813085,2.7923409644534534
"CSc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1
",2.2278,0.7573178167039999,4.021528667168291
"COc1ccc([C@H]([NH3+])c2ccc(F)cn2)c(C)c1
",1.86902,0.905525815585,3.2120095738343513
"CNC(=O)CC1CC[NH+](Cc2cccc3c2OC(C)(C)C3)CC1
",1.3311,0.889517215886,3.7602382345122964
"CCn1ccc2ccc(NC(=O)C(=O)NCc3ncn(C)n3)cc21
",1.0446,0.710274793096,2.673412894487756
"COCC[NH+]1CC[C@@H](C(=O)N2CCC(Oc3ccccc3F)CC2)C1
",0.7467,0.8363598295100001,4.006307588865407
"Cn1cc(S(=O)(=O)N2CCC[NH+](C[C@@H]3CCCO3)CC2)cn1
",-1.1216,0.799878662737,4.37288025932607
"CC(=O)C[C@@H]1CCCCC[NH+]1Cc1csc(C(C)C)n1
",2.5731,0.903695186772,4.580286708519761
"Cc1cccc(OCc2ccc(C(N)=S)cc2)c1
",3.2082200000000003,0.841302981816,1.6571891816480218
"CC(C)N(C(=O)CSCc1ccc(C(N)=O)cc1)c1ccccc1
",3.4603,0.819960699809,2.075476891246046
"O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)NC[C@@H]1CCCO1
",2.9031,0.49809433697,3.317331273535455
"CCOc1ccccc1NC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
",5.2119,0.532041286985,2.1595713959100884
"COC(=O)c1sc(NC(=O)c2cccc(N(C)C)c2)nc1C1CC1
",3.1254,0.8320519784199999,2.310504831962046
"COc1ccc(-c2nc(CO/N=C/c3ccc(Br)cc3)no2)cc1
",4.0584,0.453409312152,2.265733023770238
"CSCCSCc1noc(-c2ccc(Cl)cc2)n1
",3.9862,0.728007092137,2.353019863861736
"C[C@H](CNC(=O)Cc1c[nH]c2cc(F)ccc12)Oc1ccccc1F
",3.5723,0.700664082145,2.640239897561873
"C[C@H](NC(=O)NCc1ccncc1)c1cccc(OC(F)F)c1
",3.2434,0.844621839631,2.5154146782127182
"Cc1cccn2cc(C(=O)N3CCO[C@H](C(=O)Nc4ccccc4)C3)nc12
",2.12242,0.775360630272,2.7899627605680304
"Cc1c(NC(=O)C[NH+]2CCC[C@@H](CNC(=O)c3ccc(F)cc3)C2)cnn1C
",0.5310199999999999,0.688794053069,3.954081180700989
"Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)cn1
",4.2807,0.466133851528,2.440121442027129
"C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccc(N)cc1
",2.4885,0.848393622456,2.314538999043835
"COc1ccc(Cl)cc1CSCCC(=O)Nc1cccc(F)c1
",4.7497,0.6976100598489999,1.93854663687916
"CCn1cc(S(=O)(=O)Nc2nc(C)cc(C)n2)cn1
",1.11064,0.918154313532,2.3928134405659383
"COc1cc2c(cc1OC)CN(C(=O)CCSCc1ccccn1)CC2
",3.307,0.68592090865,2.2926836433098146
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@H]3CCCC[C@]32c2ccccc2)c1
",4.1318,0.701476556233,3.340487513526228
"C[NH+]1CCC(CNC(=O)CC2CN(C(=O)OC(C)(C)C)C2)CC1
",0.2843,0.798587406146,3.4760253809142805
"C#CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(OCC)c1
",3.2936,0.8367896762389999,2.874382259425362
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C[C@H]2OC(=O)c3ccccc32)n1
",2.82786,0.697328616094,3.004532816166249
"COc1cc(CO)ccc1O[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.9221,0.904014120389,3.1046608484524985
"CC[NH2+][C@@H]1CC[C@H](C)C[C@@H]1[S@@](=O)c1cccc(F)c1
",2.0738,0.906020162957,4.712979544593548
"Cc1csc(-c2cccc(NCC(=O)NCC(F)(F)F)c2)n1
",3.20892,0.8721493431180001,2.2750504694187867
"Cc1cc(C(=O)N2CCCCCCC2)nc(C2CC[NH+](C)CC2)n1
",1.58342,0.903166977988,3.3704595598428604
"COC(C)(C)[C@H]([NH3+])c1ccc(F)cc1F
",1.6728,0.826198657107,3.5562397400191337
"Cc1c([O-])nn(Cc2ccc(C(=O)NN)cn2)c(=O)c1C
",-1.01946,0.444280195879,3.0508954422945185
"Fc1ccccc1[C@@H]1C[NH2+]CC[C@@H]1c1cccc(Br)c1
",3.4227,0.8483497826809999,3.79084867327914
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1
",1.4284,0.653451912627,3.6316138527247857
"CN(C[C@H](O)CN1CCOCC1)C(=O)/C=C/c1ccc(Cl)cc1
",1.5047,0.8064563472490001,2.7323945598695243
"Cc1ccc([C@H](C)[NH2+]CCCN2C(=O)COc3ccccc32)s1
",2.49662,0.8259252588179999,3.6279827040330535
"O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2cccc[nH+]2)CC1
",2.0247,0.631150811593,3.03062941032486
"O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)NN1C(=O)NC2(CCCCC2)C1=O
",2.8521,0.610494349629,3.4715789223407727
"CCCCN(C(=O)c1ncn(-c2ccccc2)n1)[C@@H](C)CC
",3.3081,0.7741458683670001,2.8317321353021474
"C[C@H]1CC[C@@H](C)N(C(=O)[C@@H]2CC[NH2+][C@@H]2C)C1
",0.6052,0.710183095114,4.756893656177224
"C[C@@H]1CCOCCN1C(=O)NCc1ccc(Br)c(F)c1
",2.9086,0.888062449093,2.7086202399371704
"Cc1ccc(N2CCC(C(=O)NC3(C(N)=O)CCCC3)CC2)[nH+]c1
",0.93982,0.8729322161149999,3.4042230754832303
"NC(=O)N/N=C/c1coc2ccccc2c1=O
",0.7952,0.599872683904,2.3212300433790176
"COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3cccc(F)c3)c3ccccc3S2)cc1
",5.0431,0.583679510529,2.6563597563713675
"Oc1ccc(O)c(-[n+]2cccc(O)c2)c1
",1.0801,0.487193156288,3.0113386133094115
"O=[N+]([O-])c1cc(C[NH+]2CCC(Nc3ccccc3)CC2)ccc1O
",1.9598,0.582137602969,3.3215665832542323
"CC(C)[C@H](CO)NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1
",-0.0013,0.789009801348,3.1619591029971867
"COc1ccc(C(=O)[C@@H]2CC(=O)Nc3c2c(C)nn3-c2cccc(C)c2C)cc1OC
",4.12346,0.605280418384,3.1150607995664785
"CC[C@H](C)CN(C)C(=O)C1([NH3+])CCCCC1
",1.4357,0.7837909095610001,3.8234036035127716
"CSc1nc2ncnc(Oc3cccnc3)c2s1
",2.9955,0.678253204785,2.785536180708897
"CC(C)COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",4.1483,0.7073868811570001,1.9308045087632488
"O=C(c1cccc(Oc2cnccn2)c1)N1CCC(n2cc[nH+]c2)CC1
",2.3618,0.724494490114,3.174471047905218
"Cc1nc(-c2cccc(NC(=O)c3ccc(SC(F)F)cc3)c2)n[nH]1
",4.3471199999999985,0.636067780456,2.251601182005462
"C[C@H](CNC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccccc1
",4.0581,0.747349761287,2.4399562301729247
"CCC([NH3+])(CC)C(=O)Nc1ccc(C(=O)OC)cc1C
",1.52082,0.809172638665,2.7712409042448485
"C[C@@H]1CCC[C@H]1NC(=O)c1n[nH]c(C2CC2)n1
",1.6005,0.841479138255,3.346526780683165
"C=CCOc1cc(C(=O)NC2CCCC2)cc2occc12
",3.67,0.829709540767,2.3429997364473043
"COc1cc(OC)c(CNC(=O)N2CCc3cc(C)ccc32)c(OC)c1
",3.29312,0.877666008814,2.240358888831416
"CCC1CCC(C[NH3+])([C@@H](O)C2CCCCCC2)CC1
",3.1462,0.745745168478,3.754828937520799
"CC[NH+]1CCC(O)(C2(C#N)CCCC2)CC1
",0.50008,0.730445970067,4.806865398425255
"CC[C@H]1C[S@@](=O)[C@@H]2Cc3ccc(OC)cc3[C@@H]2N1
",1.7915,0.8921061188989999,4.2319349795069465
"Cc1ccc2c(COC(=O)c3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
",2.51296,0.406087293319,2.533793775603204
"O=C(NCCn1nc(-c2cccs2)ccc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
",2.9634,0.496861806505,2.2972395245910584
"C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C[C@H](C)O1
",3.3902,0.824309315002,2.7004070837575544
"Cc1cc(C)cc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1
",2.40408,0.896505982731,2.3293848625502687
"Cn1ccnc1COC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1
",2.9204,0.8063059807999999,3.013745225003277
"CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1C)N2
",4.5712199999999985,0.772781639407,3.2647016087845904
"Cc1csc(C(=O)NN)c1Cl
",1.31342,0.403223006398,2.825434288551872
"Cc1nc(Br)ccc1NC(=O)C[C@@H]1CCS(=O)(=O)C1
",1.91582,0.852936737867,3.018440180124349
"Cc1ncc(CNC(=O)c2ccc([C@]3(C)NC(=O)NC3=O)cc2)s1
",1.43612,0.738132182369,2.8987508002825098
"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1cnn(C)c1
",3.5978,0.629352627465,2.4276908455575392
"COc1ccc2c(ccc[n+]2[C@H](C)C(=O)N[C@H](C)c2ccccc2C)c1
",3.88272,0.687323764848,3.21528083688372
"Fc1cccc(N2CCCC2)c1NCc1nnc(C2CCC2)o1
",3.6885,0.886486168928,2.47858822303124
"COc1ccc2c(c1)CCC/C2=C\CC1(C)C(=O)CCC1=O
",3.7433,0.7752665688510001,2.8322667815043747
"CN(C(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1
",2.4716,0.867302640487,1.7741207144204465
"CC(C)Oc1ccc(CNC(=O)c2ccc3[nH]cnc3c2)cc1
",3.2801,0.746981012476,2.044134178568239
"CC(C)Oc1ccc(C(=O)/C=C/c2cccnc2)cc1
",3.7649,0.5932514210100001,1.9512712609784817
"CC(=O)Nc1ccc(C(=O)N[C@H](C)c2noc(Cc3ccccc3)n2)cc1
",3.1098,0.691405085981,2.5220554063837533
"C[C@H]1CC(C(=O)N(C)c2cc(F)ccc2F)C[C@H](C)O1
",3.1312,0.823158193648,3.3060657378237903
"CC(=O)Nc1ccc(C(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc1
",5.057919999999998,0.33716064083700004,2.859610581558784
"COc1ccc(-c2n[nH]cc2-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1
",2.7875,0.6718952119239999,3.0726423792765507
"Clc1ccc(OC2CC[NH2+]CC2)cc1Cl
",2.0980000000000003,0.853837558735,3.4236472511831653
"C=CCn1c(SCCCC(C)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3
",4.2301,0.301422560759,3.0848013400630343
"Cc1c(C[NH2+]Cc2cc(C(F)(F)F)n[nH]2)cnn1C
",0.73402,0.877947890407,3.8514791210393096
"CC(C)(O)CNC(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F
",1.9554,0.882372435148,3.0781924002856784
"N#Cc1ccc(-c2noc(CCOc3ccccc3Cl)n2)nc1
",3.2781800000000003,0.7029173953,2.285010725901504
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)N2C(=O)c1c[nH]c(=O)[nH]1
",-0.7738,0.790411096764,4.874959059149687
"O=C(Nc1ccc(F)cc1)c1cccn(OCc2cccc([N+](=O)[O-])c2)c1=O
",2.7767,0.517674058006,2.272955159073568
"Cc1cccc(NC(=O)COc2ccc(C=O)cc2)c1C
",3.13344,0.846193632085,1.7462282358167849
"Cn1nnnc1Sc1ccc(Cl)cc1NC(=O)[C@H]1CCCS1
",2.8488,0.902128021595,3.1402286259083128
"COC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1
",2.4734,0.819185464551,2.363937534781672
"Cc1nnc(NCc2ccc(N3CCOCC3)c(F)c2)c(C#N)c1C
",2.55292,0.919357171126,2.451652752969709
"Cc1nc(C)c(CNC(=O)N2CCC[C@@H](C(C)C)CC2)s1
",3.72764,0.898118081599,2.8247180441366737
"Cc1ccccc1CNC(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1
",3.83932,0.606751144128,2.3775577776966514
"C[C@H](Oc1cccc(F)c1)C(=O)N1CCOCC1
",1.4518,0.826348254801,2.3380732480424946
"COC(=O)[C@@H]1CN(Cc2ncoc2C(C)C)CCO1
",1.1718,0.773326978523,3.4133502727893035
"C[C@@](NC(=O)NCCc1nccs1)(C(=O)[O-])C(F)(F)F
",0.0557,0.8258878552560001,3.678947458473351
"COc1ccc(Br)cc1C[NH2+]C1CCN(CC[NH+](C)C)CC1
",0.13,0.7324166644769999,4.056465540809585
"CCOC[C@H]1CC[NH+]([C@@H](C)C(=O)NC(=O)NC2CCCCC2)C1
",0.4747,0.678201391268,4.351948281676455
"CC[C@H]1Cc2ccc(CC(C)C)cc2C[NH2+]1
",2.2832,0.802904228324,3.9399500078061522
"C[C@H](CCO)CNc1ccc(OC(F)F)cn1
",2.1134,0.7763640172509999,2.901344775509505
"O=C([C@H]1CCS(=O)(=O)C1)N1CCN(c2ncnc3ccsc23)CC1
",0.7746,0.793770396423,3.0408923966485077
"O=C(O[C@@H]1CCC[C@H](C(F)(F)F)C1)c1cccc(Oc2cnccn2)c1
",4.5468,0.710650850372,3.1970907278073084
"Cc1ccc(Sc2nc(Br)cn3ccnc23)cc1C
",4.2598400000000005,0.6729582101039999,2.7579694563450303
"C[C@H]1CC[C@@H](COC(=O)CN2CCOCC2)[C@H](C)C1
",1.9341,0.735348300293,3.274678162286312
"CC[NH+](CC1CCN(c2cccc[nH+]2)CC1)C[C@H](O)c1ccc(F)c(F)c1
",1.6337,0.776885387149,4.78280733950181
"O=C(CCl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
",3.93,0.831814410271,2.2840224002730185
"O=C(NCC1CCN(C(=O)c2cnccn2)CC1)c1ccc(Oc2ccccc2)cc1
",3.5511,0.6484932415510001,2.1176391220301234
"CC(C)C1=NN2C(=N)/C(=C/c3cccn3-c3ccc(Cl)c(Cl)c3)C(=O)N=C2S1
",5.05927,0.661441047449,3.0022323967336693
"N#Cc1csc(C(=O)NCCNC(=O)c2ccc(Cl)cc2)c1
",2.43298,0.824247640221,2.154122364630925
"CSCC[C@@H](NC(=O)c1cncc(C)c1)c1nnc2ccccn12
",2.65692,0.743373143925,2.977974670896
"CC(=O)c1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+](C)C)cc1
",-1.5192,0.655095524816,3.6428560216083294
"CC(C)CN(CC[NH+](C)C)[C@@]1(C[NH3+])CS[C@@H](C)C1
",-0.405,0.687611028,5.712101586372986
"C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)CC1
",-1.0254,0.5072822830120001,5.45254522059431
"COC(=O)Cn1c(C)cc(=O)c2cc(C)cc(C)c21
",2.09976,0.7790760450740001,2.2659720204475957
"CC(C)c1cc(C(=O)N2CCC[C@H]2c2cccc(Cl)c2)on1
",4.4287,0.8046283987649999,2.7527241948554964
"CCC[NH+]1CCC(NC2Cc3ccccc3C2)CC1
",1.2007,0.840691309899,3.697488778689353
"CC[NH+]1CC[C@@H](N(C)CCS(=O)(=O)C(C)C)[C@H](C)C1
",0.0546,0.772911241476,5.074193546901695
"N#Cc1cccc(OCCSCC(=O)Nc2cc(Cl)ccc2F)c1
",4.1014800000000005,0.722922389662,2.1128024872479365
"CC[C@H]1C[NH2+]C2(CCCC2)CN1c1ccn(C)n1
",0.8949,0.858125540577,4.95639286960578
"CC[NH+](Cc1cnn(C)c1)Cc1cnc(C2CCCC2)s1
",2.1392,0.8904724930850001,4.1555005375053735
"C[C@H]1OCC[C@@H]1C(=O)Nc1cccc(S(C)(=O)=O)c1
",1.4536,0.920225338297,2.998367130532808
"CCc1nc([C@@H]2CCCN2C(=O)Cn2cc(C)c3ccccc32)no1
",3.25882,0.720343415632,2.9352966147883097
"CCc1nc(C(=O)Nc2cccc(C)n2)n[nH]1
",1.32282,0.843377658757,2.5131492741482475
"Cc1ccc(Nc2nn[nH]c2C(=O)NCc2cc(F)cc(F)c2)cc1C
",3.37334,0.641197500814,2.5840318076933766
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@](C)(N)C(F)(F)F
",1.7483400000000002,0.889461355899,3.746686065444049
"CC(C)CCn1c(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)nc2ccccc21
",1.225,0.870837467926,2.9826845772129253
"N#Cc1ccc(N(C(=O)c2noc3c2CCCC3)C2CC2)cc1
",3.23428,0.8587929952910001,2.644549563183624
"CC(C)(C)NC(=O)CNCc1ccc(OC(F)F)c(Br)c1
",3.0548,0.8054996866869999,2.275183455597004
"Cn1cc(CCNC(=O)c2c[nH]c3nccc(Cl)c23)cn1
",1.9223,0.777533251565,2.5708774665860155
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC[C@@H]([NH+]2CCCC2)CC1
",1.668,0.909428259778,4.558814129593191
"Cc1cc([C@](C)(O)CNC(=O)Cc2ccc(C)c(O)c2)c(C)o1
",2.47686,0.7903298899600001,3.0771815535706115
"CCN(C[C@H]1CCC(C)(C)[C@@H]1[NH2+]C)c1cccc(F)c1
",2.65,0.875012909787,4.056176833394886
"Cc1ccc(CNn2c(-c3ccncc3)n[nH]c2=S)s1
",3.11631,0.7177043718970001,2.7212850261606683
"C[C@@H]1SCCC[C@]1(O)Cc1[nH+]ccn1C
",1.0283,0.830722730686,5.388963647316856
"Cc1c(C(=O)N2CCC[C@H](C)C2)oc2ccc(Br)cc12
",4.37582,0.741718770142,2.596085624552554
"O=C(CC[C@H]1CCCN(C(=O)c2ccncc2)C1)NCc1ccc(F)c(F)c1
",3.3086,0.8127234931389999,2.6012160001974074
"CN(C)c1ccc(C(=O)/C=C/c2cnc(-c3ccccn3)s2)cc1
",4.1672,0.498369183428,2.409024777234165
"COc1ccccc1C(=O)N[C@@H](c1cc(F)ccc1F)C1CC1
",3.8545,0.8804510172229999,2.486620968893193
"O=C1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2ccccc2N1
",3.2332,0.902182185221,2.134219715585885
"O=C(NC[C@@H](CCO)c1ccccc1)C1=NO[C@@H](c2ccccc2)C1
",2.7864,0.8104665346690001,3.0899736057252585
"CN(C)C(=O)c1cccc(C(=O)N[C@@H](CO)CC(C)(C)C)c1
",1.9153,0.878109180746,2.644900698663145
"C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(C)c2C)CC1
",0.59144,0.572971888412,3.47108424412768
"CCc1ncc(CNCCc2ccc3c(c2)CCO3)s1
",2.9727,0.821744044805,2.426155430332768
"CN(C(=O)NCCCOCc1ccco1)C1CCC1
",2.3802,0.7713195888240001,2.3201874050629794
"Cc1ccc(CNC(=O)[C@@H](C)Nc2ccc(N3CCOCC3)cc2C)cc1
",3.25684,0.8094766087980001,2.468123738052085
"C[C@@H]1C[C@@H]1C[NH+](C)C[C@@H]1[C@H](O)C(C)(C)OC1(C)C
",0.7216,0.790498170169,5.540774013479637
"CC1(C)CCC[C@@H]1NS(=O)(=O)c1cc(N)cc(F)c1F
",2.404,0.842525920382,3.190159940331116
"CC[C@@H](C)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1
",3.94322,0.652318525525,3.4232094829062074
"COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCOCC1)cn2CCC(=O)[O-]
",-1.0869,0.649894163001,3.5605439407834414
"Cc1cccc2[nH]c(C(=O)N[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C(C)C)cc12
",3.74872,0.459961963048,3.2249504973227077
"ClCC/C=C/c1cccnc1
",2.7237,0.628211819159,2.462028701681845
"Cn1nccc1C1CCN(c2nccc(OCc3ccccc3)n2)CC1
",3.1731,0.697940951458,2.438921996956168
"Cc1nn(C)cc1[C@@H](C)NS(=O)(=O)/C=C/c1cccc(Br)c1
",3.14232,0.849928771561,3.0341518127215004
"O=C(CSc1ccc(Cl)cc1)NCc1cn(-c2ccccc2)nn1
",3.3292,0.6740868429440001,2.0639569798141952
"O=C(N(Cc1ccccc1)Cc1nccs1)[C@@]12CNC[C@@H]1C[NH2+]C2
",0.4547,0.846157021897,4.23905183273512
"CC(C)(C)c1cc(=O)n2c(n1)SC[C@@H](C(=O)NCc1ccco1)C2
",2.1721,0.864050196643,3.351739089605129
"Cc1cc(C[NH+]2CCN(c3cc(C)[nH+]c(C)n3)CC2)on1
",-0.28594,0.872991968625,4.715688235816785
"CN(Cc1cc(N)cc[nH+]1)C[C@H]1CCCCO1
",1.0838,0.862262601373,4.035547988709679
"C[C@H]1[C@@H](C)SCCN1C(=O)c1ccc(-c2cnco2)cc1
",3.3076,0.838632853362,3.346000742351702
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1cccs1
",2.5758,0.781246753898,2.3012027100367707
"CC(C)[C@H](C#N)N1CCN(C(=O)c2cnc(-c3cccs3)s2)CC1
",3.17758,0.828027503674,3.13360691563336
"Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl
",5.0805,0.7194239389429999,1.8535239072795484
"O=C(Nc1cnc2ccccc2n1)[C@@H]1CCOC1
",1.6048,0.877447756092,2.5915878728183848
"Cc1[nH]c2ccccc2c1C(=O)NCCCOC[C@@H]1CCCO1
",2.79182,0.767409606298,2.6533971492892903
"CC(C)[C@@H](NC(=O)N1CCOCC[C@H]1C)c1ccc2c(c1)OCCO2
",2.9753,0.903274822185,3.185159755712643
"COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)c1
",4.2785,0.580273742516,2.000791750789519
"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C1
",0.02372,0.6425779525249999,2.3256337441093877
"CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)CCc2cn3ccccc3n2)C1
",4.4216,0.486936113236,3.1604427397367
"CC(C)(C)c1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1N
",0.9818,0.428163226604,2.3016243130997194
"O=C(NCCOCCO)Nc1c[nH]c2ccccc12
",1.2983,0.599163680581,2.153410342125916
"NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
",1.8862,0.58000463117,1.790988124622185
"Cc1ccccc1C(=O)N[C@@H](C(=O)NN1Cc2ccccc2C1)C(C)C
",2.79642,0.8653107655060001,2.695936986094296
"CSC[C@H](C)N(C)C(=O)Nc1ccc2c(c1)CCC(=O)N2
",2.7865,0.8934991025360001,3.0397917841897235
"CN(Cc1cccnc1)Cc1cccc(F)c1Cl
",3.5061,0.8211403964749999,2.021427190697798
"Cc1csc(C[S@@](=O)c2ccccc2F)n1
",2.89842,0.8368428411159999,3.0951007770369205
"C=C(Br)CN1CCC[C@H]1CN1CCOCC1
",1.6916,0.789408213856,3.0150271315519714
"C[C@H]1[C@H](C)S(=O)(=O)CCN1CC(C)(C)S(C)(=O)=O
",0.317,0.767142466753,4.2722448556037556
"O=C1CN(C(=O)c2ccccc2Br)c2ccccc2N1
",3.048,0.863190324643,2.026120653691033
"CCC[NH+](Cc1ccc(C(=O)NN)cn1)C1CC1
",-0.3576,0.379504957879,4.190046496911273
"NC1=[NH+]C[C@H](c2cc(Br)cs2)N1c1ccc(Cl)cc1
",2.1206,0.867773852166,3.889087911879773
"Cn1c(CN2CCN(c3cc(Cl)ncn3)CC2)nnc1-c1ccccc1
",2.2477,0.6586977896890001,2.314701554240989
"CC1(C)CC(O)CC(C)(C)[NH+]1C[C@H](O)COc1ccccc1F
",1.1622,0.7706948383200001,3.942034655307584
"CCC[NH2+][C@@]1(C(N)=O)CCC[C@@H](Sc2cccc(C)c2)C1
",2.22722,0.848621566875,4.334566140004897
"CC(C)C(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1
",2.2216,0.83590650413,3.3867510519836688
"CS(=O)(=O)N1CC(C(=O)N2CCn3c2nc2ccccc23)C1
",0.2743,0.81496036177,2.541557152899241
"COc1ccc2ccccc2c1[C@H]1[NH2+]CC[C@]2(O)CCCC[C@@H]12
",2.7779,0.8902751010109999,4.031903894146649
"CN1c2ncccc2C(=O)N[C@H]1c1ccccc1NC(=O)c1cnn2cccnc12
",2.255,0.548815004582,3.2265208702357984
"C[C@H]1S[C@H](c2ccccc2)NC1=O
",1.9367,0.742373509357,3.188255042406529
"COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(Cl)cccc3s2)cc(OC)c1OC
",4.8013,0.479868877379,2.865111669626652
"c1cc(C[NH2+][C@@H]2CCCC[C@@H]2OC2CCCC2)n[nH]1
",1.7435,0.8573816938809999,4.613497806334738
"CC(=O)Nc1ccc(Cl)c(NC(=O)N[C@@H](C)c2ccc(C)o2)c1
",4.08252,0.757474840376,2.5260318548822043
"CC(C)Cc1ccc(C(=O)/C(=C(\[S-])NC2CC2)[n+]2ccccc2)cc1
",3.4805,0.350508702527,2.9741844229898287
"CCN(CCC(=O)[O-])C(=O)N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",-1.6803,0.710831592608,5.392769489677706
"CN(c1nc(Cl)ncc1F)C1CCOCC1
",1.8843,0.750811604003,2.7441484753483323
"Clc1ncc(Br)c(Sc2ncnc3ccccc23)n1
",3.9869,0.496900353727,2.5829306218461947
"NC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",1.2073,0.510331054092,2.279813329613788
"C[C@H](NC(=O)[C@H]1CCC[NH+](C)C1)c1nnnn1-c1ccccc1
",-0.2358,0.844071258653,4.162068292434928
"Cc1cc(C)cc(NC(=O)Cc2c(C)nc3nc(N)nn3c2C)c1
",2.12138,0.7716791740260001,2.4018139228711366
"COc1ccc2c(C)c(CCC(=O)Nc3ccc4c(c3)OCCCO4)c(=O)oc2c1C
",4.15104,0.596655079807,2.40531174556044
"CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1)C(=O)[O-]
",2.6646,0.707868540469,3.5130446324864018
"NC(=O)c1ccc(CSc2nnc(Nc3cccc(Br)c3)s2)c([N+](=O)[O-])c1
",4.3436,0.288881364582,2.4042356784372116
"CC1(C)CN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC[S@]1=O
",3.3761,0.755364177186,3.534199322930476
"Cc1cncc(NC(=O)NNc2cccc([N+](=O)[O-])c2)c1
",2.44682,0.590539489135,2.2811990311231742
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CC[NH+](C)CC3)C2)cc1
",-1.38428,0.753155657947,3.2410274999129056
"N#Cc1ccccc1NC(=O)CCSC1COC1
",2.01888,0.885828099171,2.4155918965801497
"Cc1nc(C)n(-c2ccccc2NC(=O)N(C)C[C@H](O)C2CC2)n1
",2.1187400000000003,0.8833563205600001,3.0541897210632243
"CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)cc1
",2.5636,0.785166093936,2.5136555859962217
"Cn1nc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1=O
",-2.8944,0.6415870848049999,3.6472313143128283
"Fc1ccc2nc([C@H]3Cc4ccccc4N3)sc2c1
",4.1447,0.690759265802,2.764361355103216
"COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1
",1.0421200000000002,0.671045213942,2.896791034603094
"COc1cc(C[NH+]2CCC([C@H](O)c3nccn3C)CC2)cc(OC)c1
",0.9658,0.829986274232,4.0260799842357615
"Cc1ccc(NCCCCN2CCOCC2)c([N+](=O)[O-])c1
",2.42752,0.474856165181,2.049904389662938
"C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc21
",4.9295,0.537281918117,2.5304888531451564
"C[C@H]1CN(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)C[C@@H](C)O1
",2.7375,0.897545528135,3.1486493467652137
"Cc1cc(F)ccc1CCNc1ccc(Cl)c(C(=O)[O-])n1
",2.20062,0.922130757657,2.593042294172223
"CC[C@H](C)NC(=O)c1cccc(CNC(=O)N(C)CC2CCCC2)c1
",3.5465,0.7749536408319999,2.5108149664366604
"COCc1ccc(CNS(=O)(=O)c2ccc(F)cc2Br)cc1
",3.2131,0.814480332871,1.9678156648790652
"COc1nc2ccc3nc(NC(=O)c4ncccn4)sc3c2s1
",2.9569,0.609151095445,2.7707482689554634
"O=C(NCC(F)(F)F)[C@@H]1CCC[NH+](Cc2cc(F)c([O-])c(F)c2)C1
",0.5118,0.791851313853,4.789143653720202
"CC[NH+](CC)[C@H]1CCN(C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2C)C1
",0.36732,0.465946796017,3.779331456417268
"COc1ccc([N+](=O)[O-])c(C(=O)NC[C@@](C)(O)c2ccsc2)c1
",2.3024,0.623401710395,2.9481395471898946
"O=C([O-])C1CC2(CCCC2)C1
",0.7067,0.565861148174,3.671763407216589
"C[C@@H](NC(=O)/C=C/c1cn(C)c2ccccc12)C(=O)NCc1ccco1
",2.6056,0.668505918141,2.7528508556013147
"Cc1ccc2cc(C(=O)N(C)Cc3ccc(Cl)nc3)[nH]c2c1
",3.79692,0.7250757905320001,2.2479300569386176
"O=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc(Cl)ccc1[N+](=O)[O-]
",4.5046,0.46312254446,2.1478367559576963
"Cn1cc(-c2cccc(C[NH+]3CC[C@@H](NC(=O)OC(C)(C)C)C3)c2)cn1
",1.769,0.8831519251950001,4.104399277347365
"COc1ccc(NC(=O)C(=O)N2CCC[C@H]2c2ccc(OC)cc2)cc1
",3.006,0.848309090613,2.36935730050776
"COC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(C(=O)OC)ccc21
",2.27518,0.6126524762969999,2.394304237760542
"CC(C)COC1CCN(C(=O)NCC(C)(C)c2ccncc2)CC1
",3.2058,0.8564749995290001,2.5147905537029924
"COc1cc2c(cc1OC)C([C@H](CCC(C)C)C(N)=O)=NC(C)(C)C2
",3.3653,0.806791945399,3.2432957537090896
"Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NC(C)C)cc1
",4.29434,0.741998342327,2.168280906506311
"COc1ccc(CC[NH+]2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
",0.8749,0.6776989694329999,3.1909745240247656
"CC(C)N(Cc1ccccc1)C(=O)c1cc(F)ccc1Br
",4.6389999999999985,0.751933929472,1.8808701456311088
"CCOc1ccc(OCC)c(NC(=O)C[NH+]2CCCSCC2)c1
",1.4443,0.797362836036,3.8008708159211646
"CC(C)c1ccc(Cn2c(CNC(=O)[C@@H]3CCCO3)nc3ccccc32)cc1
",4.0032,0.681304258308,2.6077653164367227
"Cc1cc(C(=O)NCc2ccon2)sc1Br
",2.73702,0.943246514305,2.7358623215021765
"CCCCN1C[C@@H](C(=O)Cl)CC1=O
",1.4004,0.654975640806,2.79312699675236
"O=C(NCCCS(=O)(=O)c1ccccc1)[C@H]1Cc2ccccc2O1
",1.9703,0.81707229666,2.5162355404612167
"O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCCc1nc2ccccc2s1
",2.0485,0.49153999527,2.3442366044917233
"CCN(C[C@@H](C)C(N)=S)C(=O)N1CCC[C@H](C)C1
",2.0824,0.799897794054,3.2312083171422166
"CCS(=O)(=O)NCCCNC(=O)c1cnc2ccc(C)cn12
",0.70192,0.7462285602069999,2.500034580389784
"CC[C@H]1CCC[NH+](CC(=O)NC2(C#N)CCCCC2)C1
",1.03398,0.8180427647830001,4.5398221480802
"CC[C@@H](NC(=O)c1cccc(-c2ccoc2)c1)c1noc(C)n1
",3.51912,0.761446802573,2.9986603264106755
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc(Br)cc1
",3.6869,0.487862781465,1.9523638038368836
"COCc1ccc(CN2C[C@@H](CO)OC[C@H]2C)o1
",1.0076,0.8625764200280001,3.4067561678209497
"Cc1ccc(S(=O)(=O)CCCOc2cc(C)n(C)n2)cc1
",2.2797400000000003,0.769637253346,2.281436989132436
"CCS(=O)(=O)NCCNC(=O)Nc1cnc2ccccc2c1
",1.2956,0.705741843693,2.164310453960951
"O=C(NC1CCCCC1)N1CCN(C(=O)c2cc3ncsc3[nH]2)CC1
",2.4245,0.861830655185,2.696406136071268
"CC[NH+](CC(=O)Nc1ccc(Br)cc1)C[C@H]1CCOC1
",1.3289,0.8283010622139999,3.9593500833028723
"C[C@H](CNC(=O)N1CCN(C(=O)c2ccccc2)CC1)C[NH+]1CCCC1
",0.4688,0.819545523876,3.594355944998405
"CCOC(=O)C1(C)CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2F)CC1
",3.0564,0.8411462069560001,3.220428138315956
"CN(C)C(=O)CCN1C(=O)c2ccccc2C1=O
",0.7609,0.752168760718,1.8584213914550234
"Cc1cccc(NC(=O)N(Cc2ccccn2)C2CC2)c1C
",3.89494,0.8991304259370001,2.045693580511818
"C[C@H]([NH2+]CCN1CCCS1(=O)=O)c1ccc(-n2ccnc2)cc1
",0.5322,0.8535524343529999,3.928408578158926
"Cc1cc(C)c(S(=O)(=O)NCCc2ccccc2)c(C)c1
",3.13286,0.909836852775,1.805601975869836
"Cc1nc2cc(Nc3ncccc3C#N)ccc2n1C
",2.892,0.76537312103,2.3129109370918406
"Cc1oc2nc(SCC(=O)NC3CC3)nc(NC(=O)c3ccccc3)c2c1C
",3.46264,0.478642744719,2.4468435719265376
"CC[NH2+][C@H](c1ccc(Cl)cn1)[C@@H]1CCC[C@@H](CC)C1
",3.5758,0.856810349138,4.2509781622863105
"O=C(Cc1ccc(OC(F)F)cc1)Oc1ccc2c(c1)OCCO2
",3.2073,0.610499339408,2.1257605631873435
"O=C(/C=C/c1cccc2ccccc12)OCc1nncn1C1CC1
",3.5228,0.5208335325460001,2.425893463330677
"O=S(=O)(C[C@H]1CSc2ccccc21)c1ccccc1F
",3.4889,0.850909167851,2.9104285829099865
"CCOc1cccc(/C(N)=N/C(=O)Cc2c(C)[nH]c3ccnn3c2=O)c1
",1.20432,0.534723576014,2.974227803478413
"Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)N(CC(C)C)C2)c(C)c1
",2.30294,0.780875770491,2.5667967140702164
"CCCc1nc(C[NH+](C)Cc2ccc(C)s2)cs1
",2.68042,0.8579185837459999,4.0709031122958885
"C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1Cc1ccccc1
",5.0448,0.373797072522,3.0789167303204334
"CCCN(C(=O)[C@H](O)c1ccccc1)[C@H]1CCS(=O)(=O)C1
",1.1457,0.8961075343880001,3.044821591158067
"CC(=O)c1ccccc1NC(=O)CSc1nc(C)cs1
",3.38492,0.666063945771,1.99725727890792
"COc1ccc(C[C@H](C)CNC(=O)c2ccc(-n3cnnc3)cc2)cc1
",2.8845,0.7056575864319999,2.6062574834599417
"Cc1noc(C)c1CN1CC[NH+](C2CCSCC2)CC1
",0.88754,0.911756733768,4.0128542569299
"CCCC[S@@](=O)Cc1noc(-c2ccsc2)n1
",2.8469,0.803771371221,3.3590475177520656
"COc1cccc(CC(=O)N2CC[C@@]3(CCCN(CCO)C3=O)C2)c1
",1.0711,0.877480063698,3.261909382349053
"C[NH2+][C@@H](Cc1cccc(F)c1F)c1cncc(Br)c1
",2.5993,0.916054982126,3.657899474530959
"CCC[NH2+]Cc1ccc(O[C@H](C)CC)cc1
",2.3373,0.7048504229279999,3.6225961616523055
"CC[NH+]1CCC(CCNC(=O)N[C@@H](C)CN2CC[NH+](C)CC2)CC1
",-1.7907,0.469437261665,5.002414155452364
"CCN(CCC[NH3+])[C@@H]1CCO[C@]2(CCSC2)C1
",0.995,0.811778473495,5.14700818755229
"COCC[NH2+]C[C@H]1CCCO[C@@H]1c1cc(Br)ccc1F
",2.2657,0.803286768406,4.131469921359553
"CCc1ccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2F)cc1[N+](=O)[O-]
",3.2504,0.644452536489,2.059415643309816
"O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCc1ccc(F)cc1
",4.5084,0.37632349286,2.2899730861435827
"CN(Cc1ccccc1)c1ccccc1NC(=O)c1cccc[n+]1[O-]
",3.2087,0.567321014662,2.3024666207920284
"O=C(Nc1cccc(F)c1)c1cccc([N-]S(=O)(=O)CC2CCC2)c1
",4.2131,0.8036623014509999,2.8990017856271915
"Cc1cc(C)c(S(=O)(=O)NNC(=O)Nc2ccccc2)c(C)c1
",2.62686,0.7493278523620001,2.046746366380427
"C[C@@H]([NH3+])Cc1ccc(OCc2ncon2)cn1
",0.2165,0.8199760427539999,3.754349558568392
"COc1ccc(C(=O)C[C@H](C#N)c2ccc(OC)cc2OC)cc1
",3.5925800000000003,0.7095251684980001,2.5817648071711456
"CCC[NH2+][C@@H](C(C)C)[C@@H](C)c1ccccc1Br
",3.5506,0.807355778429,4.144100359278482
"CS(=O)(=O)Cc1noc(CN2CCO[C@H](c3ccc(F)cc3)C2)n1
",1.3268,0.8084655769750001,2.904615965407114
"CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCC(C)CC2)cc1
",0.9437,0.778763454562,3.791546169839142
"CC1CCN([C@@H](CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c2cccs2)CC1
",2.9031,0.706890830793,2.737936651084979
"CC[C@H](CCO)CNc1cc(C(=O)[O-])cc[nH+]1
",-0.3153,0.7056969177019999,4.781175217408033
"Fc1ccc(NCC[NH2+]C2CCCCC2)cc1
",2.1337,0.7574446373229999,3.123051812609788
"FC(F)(F)c1ccc(N/C([S-])=[NH+]\Cc2ccccc2)cc1
",2.301,0.517636019273,3.009689774278323
"CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCCC1
",3.3436,0.87930589245,1.813971737143044
"Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(Br)cc3)C2)no1
",2.45622,0.907559170116,2.104379599305293
"CN1CCN(C(=O)c2ccncc2)[C@@H](c2ccccc2)C1
",2.2105,0.848923064772,2.4268808653742258
"COc1ccc([C@@H](C)NC(=O)Nc2cccc(Cl)c2Cl)cc1OC
",4.8933,0.7547150356910001,2.3265134972869994
"CC(C)(C)OC(=O)Nc1ccc(NC(=O)Cc2cc(F)ccc2F)cn1
",3.888,0.835494959256,2.150437723483161
"CC(=O)Nc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1
",3.29,0.850326399851,2.331549841731809
"CC(=O)CSc1nc(N[C@@H](C)c2ccccc2)cc(C)c1C#N
",4.1159,0.7788052079109999,2.8305637573547315
"O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1cccnc1
",1.8099,0.906170089613,2.6340601844158407
"C[C@H](NC(=O)C1[C@H]2CCC[C@@H]12)c1ccc(S(N)(=O)=O)cc1
",1.5573,0.892330333009,3.2702829898311134
"CC(C)[C@H](NC(=O)C[C@@H](O)c1ccccc1)c1ccccn1
",3.0186,0.852164163054,2.8631508016869347
"O=C1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1
",3.477,0.872339159261,1.8259082358167849
"CC1CCC(N2C[C@@H](C(=O)N[C@H](CO)c3ccco3)CC2=O)CC1
",1.8564,0.866462735323,3.260735084280592
"O=C(NCCc1ccccc1)NC[C@H](O)c1cccc(F)c1
",2.401,0.767349373554,2.249160494040181
"CC[C@@]1(C(=O)N[C@@H](C)CN2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C
",0.5011,0.740321023483,4.488053810838691
"CC[NH+](Cc1cc(C)nc2ccccc12)C[C@@H](C)C(N)=S
",1.87022,0.805875412282,4.098936445269474
"CC[NH+](Cc1ccncc1)Cc1cc(Br)ccc1O
",2.1547,0.888215422853,3.8182981682900308
"COc1cc(OC)c(N/C([O-])=C2/Oc3ccccc3NC2=O)cc1Cl
",2.3296,0.641973468252,2.821704642770049
"CC(=O)N1CCCc2cc(NC(=O)NC3(CO)CCCC3)ccc21
",2.4123,0.795484839114,2.449268098107666
"C[C@H](Sc1ccccn1)C(=O)N(C)CCc1ccccc1
",3.2633,0.7551259341259999,2.4606528451976803
"COc1ccc(-c2nc(C(=O)Oc3ccc(C)cc3OC)cs2)cc1
",4.35492,0.481674759551,1.9584781050823832
"CC(C)(C)/C=C/C(=O)N1CCC[NH+](Cc2noc(C(C)(C)C)n2)CC1
",1.5866,0.849421434974,4.452594578589214
"CSC[C@H](C)N(C)c1ccc(I)c(C)[nH+]1
",2.60142,0.783955823599,4.74614234356943
"CC(C)(C)c1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(N)=S)CC2)cc1
",4.2554,0.683481514721,2.2562145369058406
"O=C(NCC1(O)CCCC1)c1ccc(F)c(F)c1
",1.9997,0.871965830983,2.0875301952226835
"CCOc1ccc(/C=N/NC(=O)c2ccccc2)cc1OC
",2.8578,0.653834908392,1.721079401142802
"Cc1cccc2[nH]cc(CC[NH2+][C@H](C)c3ccc(S(N)(=O)=O)cc3)c12
",1.99082,0.631871498003,3.5195844169861115
"Cc1ccc(-c2nnc(NC(=O)C(=O)N3CCC(C)CC3)s2)c(C)c1
",3.01894,0.82850407991,2.348211675737081
"C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl
",5.3484,0.377702780872,2.8281275508847408
"c1ccc2oc(-c3nn4c(-c5ccncc5)nnc4s3)cc2c1
",3.661,0.48318360187,2.469741779662796
"CC(C)Nc1ncccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.8423,0.920878325124,2.9667706252102484
"COC(=O)c1ccc(C(=O)Nc2ncnc3sccc23)cc1
",2.7302,0.748165762201,2.0266244560878555
"Cc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)cc1
",3.3985199999999995,0.472251208837,1.8710465037430648
"COc1ccc2c(c1)[C@@H]([NH2+]Cc1cnn(C)c1C)CCO2
",1.3243200000000002,0.933358266461,3.755886691351528
"OCC(CO)(CCc1cccs1)c1cccc(Br)c1
",3.3658,0.8297396774019999,2.670666892242465
"CC[C@H]([NH3+])[C@@H](C)c1ncc(Br)cc1C
",2.27652,0.889011913638,4.164114173308136
"Clc1ccccc1-c1nc(Cn2nccc2-c2ccncc2)no1
",3.6968,0.551916229137,2.4212993262002023
"CN(Cc1ccc(F)c(F)c1)CN1C(=O)N[C@](C)(C2CC2)C1=O
",2.0746,0.847887779982,2.9047656726773123
"C[NH+](C)CCCn1ccc2nc3ccn(Cc4ccc5c(c4)OCCO5)c(=O)c3cc2c1=O
",1.0655,0.453525508351,3.1977425838596583
"CCCc1nnc(NC(=O)C(=O)NCc2csc3ccccc23)s1
",2.9602,0.67878684427,2.391660897635504
"CC(C)C[NH+](C)CC(=O)NC1CCCC1
",0.2159,0.68931232309,3.921063206608829
"CN(CCc1cccs1)C(=O)c1c(F)cc(Br)cc1F
",4.1035,0.773726988881,2.3785474037830454
"COCCC[NH+]1CCC[C@H]1c1c(C)n[nH]c1C
",0.78284,0.756857856036,4.895008511452397
"C[C@@H](CC(=O)[O-])c1cn(C)c(=O)n(C)c1=O
",-1.6725,0.6526580668399999,3.6328211522714415
"CCN(C[C@@H]1CCCO1)c1c(F)c(F)nc(F)c1F
",2.6433,0.622972869477,3.392707044029676
"COc1ccc2nc(S[C@@H](C(=O)NC[C@H]3CCCO3)C(C)C)[nH]c2c1
",2.9834,0.732391580922,3.2197692898404866
"Cc1nc2ccc(NC(=O)C(=O)N[C@H](C)Cc3ccccc3F)cc2o1
",2.96122,0.6981974666959999,2.7185062168635237
"O=C([O-])CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
",-0.0031,0.776496955448,2.803771539245041
"CCCOc1cccc(CCNC(=O)[C@H]2CCO[C@H]2C)c1
",2.5591,0.8378866234119999,2.9546645885055494
"Cc1ccc(-n2[nH]c(C(=O)N[C@H](C)CCc3cccn3C)cc2=O)cc1
",2.56362,0.7140744163989999,3.0737302421533053
"CC(=O)O[C@@H]1C[C@@H]2CC(=O)C[C@H]1[NH+]2C
",-1.0634,0.574435807239,6.021924353291503
"COc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1
",4.157,0.583550517456,2.087257600384101
"CC(C)[NH+](C)CC(=O)N1CCN(C)c2ccccc2C1
",0.3881,0.883682583893,3.5928211040730345
"CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@]23C(=O)N(CC)c2ccccc23)s1
",3.78582,0.436687444735,3.728184830415581
"CNC(=O)c1ccc(/C=C/C(=O)N(C)CCc2cccs2)cc1
",2.822,0.8235416398440001,2.210940956405788
"C[C@@H](NC(=O)C(=O)Nc1ccc(OC(F)F)c(F)c1)c1cnn(C)c1
",1.9765,0.806820224947,2.8325966147883097
"Cc1cc(C)n2nc(C(=O)Nc3cc(C)nn3Cc3ccccn3)nc2n1
",1.94166,0.598449965414,2.6187391486512084
"C[C@@H](c1ccccc1)[C@@H](C)NS(=O)(=O)Cc1ccon1
",2.2862,0.8885164698000001,3.3126614337944864
"CN(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)COCO2
",2.69698,0.8705009143440001,2.2270439687780303
"Cc1ccc(F)cc1S(=O)(=O)N1CCC([NH+](C)C)CC1
",0.43172,0.898343890486,3.147318359494001
"O=C([O-])c1cccc2c1ccn2Cc1ccncc1
",1.4481,0.714663472819,2.459594118349692
"CCC[NH2+][C@H](C)C(C)(C)CN1CC[NH+](C2CC2)CC1
",-0.2626,0.676068714762,5.48657568308293
"O=C(c1cccc(-n2cnnc2)c1)N1CCC([NH+]2CCc3ccccc3C2)CC1
",1.5131,0.747219043749,3.8132026972706385
"C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21
",3.269,0.676071747117,4.01776429783631
"O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21
",2.0781,0.821488554121,2.0443575302695898
"Cn1ncnc1C[C@@H](C[NH2+]C1CC1)c1ccc(Br)cc1
",1.6297,0.879104513556,3.897107935136707
"Cc1cccc([C@@H]2CCCN2C(=O)NCc2nnc3n2CCC3)c1C
",2.88784,0.927610319093,2.9131754609421563
"CC[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1cc(C)on1
",3.63362,0.704803923152,2.841753900633588
"CC[C@]1(c2ccccc2)NC(=O)N(C[C@H](O)c2ccc(F)cc2F)C1=O
",2.8555,0.799941839191,3.0669454575370403
"CCCc1cc([C@H]2CCCCC[NH+]2Cc2cc(OC)c(O)c(OC)c2)no1
",3.0501,0.769521362357,4.250340006834477
"C[C@H]1C[NH+](Cc2cccc(C(=O)N3CCCCC3)c2)C[C@H](C)S1
",2.2214,0.919768714813,4.038756615173087
"O=C(NNC(=O)c1ccc(-c2cccc(Cl)c2)o1)c1ccncc1
",3.0698,0.708430258555,2.0654234394415223
"COC(=O)C1=C[C@@H]2C(C(C)=O)=C(C)O[C@H]2O1
",0.909,0.662040673326,3.9525245954789554
"CC(C)[C@@H](NC(=O)C1C[C@@H](C)O[C@H](C)C1)c1nnc2n1CCC2
",2.2412,0.925774126101,3.701612741735629
"Cc1ccccc1O[C@H](C)CNC(=O)NC[C@H](O)c1ccsc1
",2.85662,0.7236532210879999,3.0331656522898163
"C=CC[NH+](CC(=O)[O-])CC(=O)NC(=O)NC
",-3.7372,0.407722120334,4.8970284693446136
"O=C(NCc1ccc(Cl)cc1)c1cc(Br)c[nH]1
",3.3606,0.8795020541390001,1.9440838895328658
"O=S(=O)(N[C@H]1CCCC[C@@H]1n1cc(-c2ccccc2)nn1)c1ccccc1
",3.4073,0.7188481423849999,2.9271349435433383
"Cc1nc(=O)[nH]cc1Br
",0.8408200000000001,0.667053551805,3.1008030072255566
"CC(C)[C@@H](CO)Nc1nc2c(cc1C#N)CCCC2
",2.26088,0.8717941664700002,3.0853296632102047
"Cn1cccc1[C@@H](CNC(=O)C(=O)NC1CC1)[NH+]1CCCC1
",-0.8603,0.649314359772,4.249131639024228
"CC[C@@H](C)c1ccc(O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]2NC(C)=O)cc1
",2.3209,0.799636657856,3.940238597070016
"Cc1ccccc1SCC(=O)Nc1nnc(-c2ccsc2)s1
",4.30582,0.670126558895,2.263286097571372
"Cc1ccc2nc(SCC(=O)NCc3ccccc3[N+](=O)[O-])[nH]c2c1
",3.18802,0.395329466096,2.1824971733380725
"CC[C@H]1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C[C@H]1N1CCOCC1
",-0.0097,0.7491713960240001,3.707513866271132
"CCOC(OCC)C(=O)c1cc(C)cnc1N
",1.5540200000000002,0.606448504303,2.7709418326766766
"O=C(Cn1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2)NCc1ccc(F)cc1
",4.0839,0.44488761236,2.5778247696912224
"Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C)CC3)nnc12
",4.00084,0.414533812261,2.5037533203572035
"Cc1cccc(C(C)C)c1NC(=O)NCc1cn(-c2ccccc2)nn1
",4.02082,0.704467067675,2.1889003834345537
"S=C=Nc1ccc(N2CCOCC2)nc1
",1.6525,0.566654741217,2.615774377545176
"C[C@@H](NC(=O)CCOc1ccc(C=O)cc1)c1ccccc1
",3.1454,0.7878585794699999,2.2202462083258965
"c1csc(CC[C@H]2CCCC[NH2+]2)n1
",1.1916,0.7843008888699999,4.51225643039564
"CCCCN(CC(N)=O)c1ncnc(OC)c1N
",0.1592,0.734763144641,2.622655614374961
"CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1
",1.9479,0.8199045059129999,3.255694060888532
"C[C@H](O)[C@@H](C)N1CC[NH2+]CC1(C)C
",-0.5867,0.631813484031,5.2147130710233816
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3=c4ccccc4=[NH+]C3)CC2)cc1
",-1.21728,0.743466295983,2.9885275446626633
"Cc1ccccc1[C@H](C#N)NC(=O)[C@H]1CC(=O)N(C(C)C)C1
",1.9328,0.928321610484,3.1283697098755194
"CC(C)Oc1ccc(F)cc1NC(=O)[C@H](C)Oc1cccc(C=O)c1
",3.8314,0.7505787143260001,2.5137703606077064
"Cc1cc(C(=O)N2CCN(CCNC(=O)CC3CCCC3)CC2)no1
",1.4373200000000002,0.850034008099,2.2444743130997193
"O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1
",1.7273,0.8634191580410001,2.539063104308511
"CCC(=O)c1ccc(OCC(=O)NCc2csc(N)n2)cc1
",2.0132,0.7651638467149999,2.1045821661197586
"Cc1ccccc1-c1ccnc(N)n1
",2.03422,0.742689138786,1.8469248164613676
"CC[C@](C)([C@@H](NC)c1c(C)cc[nH+]c1N)[NH+]1CCCC1
",0.49922,0.749309375193,5.7801765536746075
"CN(C)c1ccc(F)cc1CO
",1.384,0.730339602524,2.01366800371553
"NC1=NC(=O)[C@@H](CC(=O)N[C@H](c2ccccc2)C2CCCC2)S1
",2.3809,0.867878188203,3.1322657060821784
"O=C(COc1ccc(Cl)c2ccccc12)Nc1nc2c(s1)CCC2
",4.4559,0.716520067993,2.137027089704304
"CCO[C@H]1C[C@@H](N(C)C(=O)c2cccc(OCC(F)F)n2)C12CCC2
",3.1452,0.744528277977,4.27343925510249
"O=C1CCc2cc(NS(=O)(=O)CCN3C(=O)CCCC3=O)ccc2N1
",0.8521,0.763190557198,2.5203490383744445
"C[C@H](NC[C@@H]1CCC[NH2+]1)c1cnccn1
",-0.147,0.744833109737,4.626765695268904
"Cc1nc2cc(C(=O)NCC(=O)NCc3ccco3)ccc2n1-c1ccccc1
",2.97312,0.526247059655,2.1472072292135334
"COc1ccc(NC(=O)CC[C@@H]2CCC[NH+](Cc3ncon3)C2)cc1Cl
",1.9454,0.772334870463,4.171870611383193
"CC(=O)C1=CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C
",4.5153,0.7384915130159999,4.171772303039601
"CCC(=O)N[C@H]1CCCN(C(=O)N[C@H](C)C2CCCCC2)C1
",2.6554,0.835363284517,2.975376111860632
"COc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCOCC1)CN2c1ccccc1
",1.8351,0.637912913974,2.9529853283116547
"CN(Cc1cc(Br)cs1)C[C@H]1Cc2[nH+]c[nH]c2CN1
",1.7991,0.896370728224,4.581385021436882
"CCc1nc(C)c([C@@H](C)N(C)C(=O)NCc2ccc(O)c(F)c2)s1
",3.76122,0.8365636855699999,3.055250904495176
"CCS(=O)(=O)CCN(C)C(=O)c1ccc(Cl)c2cccnc12
",2.3949,0.838113014521,2.3969748956482952
"CCCc1cc([C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)no1
",3.1615,0.7888028026970001,2.7771173228731776
"CCSc1ccc(NC(=O)NCc2cn(C)nc2CC)cn1
",2.8112,0.797976902787,2.58743998249693
"CN(C)c1ccc(F)cc1Cl
",2.5451,0.62992559921,1.85679556176142
"CCNc1cccc(CSc2nc(N)cc(N)n2)n1
",1.7601,0.568640997328,2.5565130460886203
"CS[C@@H](C)C[NH2+][C@@H](C)c1ccc(-n2cncn2)cc1Cl
",2.2966,0.8917271641060001,4.225365279948333
"O=C(NC1CC1)c1nnn(-c2ccccc2)c1-c1cccnc1
",2.2215,0.8040523873309999,2.122167557129977
"Cc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1
",3.71912,0.776223557544,1.955728584162644
"C[C@H]1C[C@H]1NC(=O)N(C)CCc1ccccc1
",2.2789,0.849971804211,2.6721847184900405
"Cc1c(C(=O)N2CCCCC2)c(C(F)(F)F)nn1[C@H]1CCC[NH+](C(C)C)C1
",2.46462,0.8653858979000001,4.247015058809529
"Cn1c(S[C@H]2CCC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)n[nH]c1=O
",-1.6424,0.718865686369,4.985854217152762
"CCOC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
",2.8982,0.758179400305,2.3027420112712846
"CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
",2.3933,0.669074217935,2.6910083301516536
"COc1ccc([C@H](CNC(=O)c2ccccc2S(C)(=O)=O)[NH+](C)C)cc1
",0.7143,0.758191176619,3.257272538714547
"C=CCNS(=O)(=O)c1cc(Br)sc1C
",2.28332,0.86812579698,2.6844735170850687
"C[C@H]1CC(C(=O)N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)C[C@@H](C)O1
",2.7517,0.8628211733460001,3.374873099260844
"O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccccc3)N2C(=O)CN1Cc1ccccc1Cl
",0.9577,0.647260828856,4.160114014159913
"OC[C@@H](Cc1ccccc1)NCc1cnc(-c2cccs2)s1
",3.5648,0.679203049917,2.752111871893097
"C[C@H]1CN(Cc2nc3ccsc3c(=O)[nH]2)CC[C@@H]1[NH3+]
",0.4369,0.8547522328280001,4.030334783392767
"COCCC(=O)N1CCCC[C@H]1c1cc(Nc2ccccn2)nc(C)n1
",3.01372,0.848718145875,2.9664513296137898
"COCCCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Cl)c2Cl)c1=O
",2.27976,0.7307328333509999,2.83488735657798
"OCCCc1nc(C[C@H]2CCCO2)no1
",0.716,0.791765637434,2.976967658254745
"C[C@@H]1CC(=O)[C@@H]([C@@H]2CCCC[NH2+]2)[C@@H](C)C1
",1.3536,0.7038487994329999,5.036933344587856
"COc1ccc(NC(=O)c2cnc(SC)nc2C)cc1OC
",2.77642,0.670691879343,2.023177581650817
"O=C(c1cc(-c2ccncc2)on1)N1CCc2c([nH]c3ccccc23)C1
",3.4164,0.592233338707,2.421625093859264
"CCCOc1cc(C)ccc1NC(=O)C(=O)NCc1ccc(C)s1
",3.40864,0.771967799645,2.154583894690361
"Cc1ccccc1NC(=O)C(=O)NCC[C@H](O)C(C)C
",1.45672,0.7205729977449999,2.4402906611825905
"CCN(c1ccccc1)c1ncnc2c1cnn2-c1ccc(C)cc1
",4.28192,0.537501599722,2.2650984437635766
"CC(Nc1c(C)cccc1C)=C1C(=O)N(C)C(=O)N(C)C1=O
",2.03974,0.6733183778759999,2.4402321105024067
"COCC(=O)NCCNC(=O)c1ccccc1Cl
",0.8324,0.7647225509729999,1.7134791182996059
"C[C@@H](CC[NH+](C)C)N1CC(=O)N2CCCC[C@H]2C1=O
",-0.8672,0.754894313297,4.286173935266533
"COc1ccccc1CNc1nc2nc(C)c(Cl)c([O-])n2n1
",1.78042,0.794373365271,2.835781917980801
"CN(C)C(=O)c1cccc(NC(=O)N2CCC([NH+]3CCCC3)CC2)c1
",1.0634,0.872405695326,3.348957628375992
"S=C(Cc1ccncc1)N1CCOCC1
",1.2837,0.712084947927,2.332755846076644
"Cc1ccc(C(C)(C)CN(C)C(=O)C(=O)Nc2ccc(N(C)C)nc2)cc1
",2.83072,0.818779514182,2.552275171532438
"COC(=O)c1ncn2c1C(=O)N(c1ccc(C)c(F)c1)[C@@](C)(C(=O)NCc1ccccc1OC)C2
",2.86132,0.540529211888,3.191767966381168
"CCO[C@@H]1C[C@H](NC(=O)N2CCCN(C(C)=O)CC2)C12CCC2
",1.5979,0.8655274465459999,3.778464100428108
"CCNC(=O)[C@@H]1CNCCN1C(=O)NC1CCCC1
",0.0485,0.695722415077,2.768541758033619
"Cc1cc(C(=O)c2ccccc2Cl)c(F)cc1F
",4.15762,0.717342068775,1.8596816740295916
"C[C@H](CS(C)(=O)=O)NC(=O)N[C@H](CO)c1ccc(Cl)cc1
",1.1057,0.735250694337,2.957170577516536
"CC(C)C[C@@H](OC(=O)c1cnns1)c1ccccn1
",2.8773,0.780036813082,3.2553853477772097
"C[NH+](Cc1csc(Br)c1)C[C@H]1CCC(C)(C)[C@H]1O
",2.3224,0.869689179907,5.017312305664227
"COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3F)[C@H]2c2ccccc2OC)cc1
",4.9659,0.554057313425,2.8902524717366376
"CCO[C@@H](C)c1nc(CN(C)C(=O)c2cccc3ccc(C)nc23)cs1
",4.36942,0.620013575377,3.009334246368267
"CC1(C)CO[C@@H](c2ccccc2Cl)CN1Cn1ncc2ccc([N+](=O)[O-])cc21
",4.4075,0.4583515387,3.356821034277249
"C[C@@H](NC(=O)c1cc2ccccn2c1)c1ccccc1
",3.4303,0.75622565471,2.529972712464641
"O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)NNc1ccc(F)cc1
",1.1891,0.6791291199799999,3.2622254497716225
"Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@]2(C)Sc3ccccc3NC2=O)cc1
",5.4138199999999985,0.306571913255,3.001272430556432
"O=C(NC1CC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1
",3.3737,0.85308869406,2.044915685459447
"Cn1c(-n2ncc(N(CCO)Cc3ccccc3)c(Cl)c2=O)nc2ccccc21
",2.7715,0.5265650461429999,2.573705885376647
"CC(C)c1cc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)on1
",1.7889,0.855218452934,5.366967923805528
"C[C@H]1C[C@H]1NC(=O)CSc1nnnn1C1CC1
",0.6247,0.793324638313,3.137710086738812
"CCCS(=O)(=O)N1CCN(C)C(=O)C1(C)C
",0.2788,0.7375847491240001,2.9195372183126853
"Cc1cc(C(=O)NC[C@@H](O)Cc2ccccc2)c(C)o1
",2.2298400000000003,0.880030958912,2.423072987189917
"O=C(Nc1cccc(C(=O)Nc2ccccn2)c1)NC1CCCC1
",3.398,0.789804384836,1.861959397396612
"CN(Cc1cccc(NC(=O)c2ccccc2-n2cccn2)c1)C(=O)OC(C)(C)C
",4.4915,0.647724299595,2.245676230540388
"COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl
",3.7771,0.615582712572,2.01422328945735
"Cc1ccc(F)c(NC(=O)C(=O)NCCCn2cc[nH+]c2)c1
",0.8947200000000001,0.6453539639060001,3.135533282745069
"O=C(c1c[nH+]cc([O-])c1)N1CCN2C(=O)NC[C@@H]2C1
",-1.5761,0.7020222686409999,4.489203296495158
"O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCC[NH+]2CCCC2)c1
",1.0572,0.5988945293379999,3.1899637036023982
"CCC(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2Br)C1
",3.7987,0.787824727471,2.496007964561077
"COC(=O)[C@@H](C)OC(=O)c1cc2ccc(OC)cc2nc1C
",2.27012,0.808245554421,2.521442581952268
"Nc1cc(CCCNC(=O)Cc2ccccc2Cl)nn1-c1ccccc1
",3.3994,0.615112814211,2.1716848740790464
"COc1ccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)n(C)c(=O)n3C)cc1
",2.43128,0.570089077117,2.277071192607252
"Cc1occc1CN(C)Cc1ccc([N+](=O)[O-])c(N)c1
",2.71042,0.512454132884,2.4277113198669618
"Cc1[nH+]ccn1C[C@H](C)CNC(=O)NC(C)(C)c1ccc(F)cc1Cl
",3.27372,0.794808790165,3.959508605738536
"C[S@@](=O)c1ccc(CNc2ccc(N3CCCCC3)c[nH+]2)cc1
",2.8405,0.910363062012,3.6710770574408387
"C[C@H]1CSC(SCC(=O)N2CCC[C@@H](C)C2)=N1
",2.4694,0.7734035740690001,3.61349793452932
"CC(C)c1ccccc1NC(=O)NCCNC(=O)c1ccc(Cl)cc1
",4.0149,0.657407029558,1.8218422251876325
"Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCC[C@@H](CCC(N)=O)C1
",3.84254,0.7222939035889999,2.866263953979045
"COC(=O)[C@H](NC(=O)/C=C/c1cnn(C)c1C)c1ccccc1Cl
",2.42562,0.665588166908,2.927877133650636
"Oc1cc(Br)c(O)cc1Br
",2.6228,0.7075890220029999,2.5361048696340927
"O=C(C[C@H]1COCCN1Cc1ccc(-c2ccccn2)cc1)N1CC=CC1
",2.7379,0.762655203112,3.0155382635266115
"CC(C)[NH2+]CC/C=C/Cc1ccc[nH+]c1N
",0.5435,0.5450141427449999,4.921825398425256
"Cc1cc(=O)c2ccccc2n1CC(=O)N(C)CCCn1cccn1
",2.05512,0.694221314597,2.377792297931787
"CC[C@@H]1COCCN1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.9769,0.855889708186,3.2214572544172464
"O=C(NCc1ccco1)c1cc2ccccc2o/c1=[NH+]\c1ccc(Cl)cc1F
",3.0613,0.549286025631,3.0570656643207816
"CC(C)c1ccc(C[C@@H](O)c2cc(Cl)cs2)cc1
",4.801,0.815277110393,2.7624554199881963
"COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)c(C)c1
",1.35432,0.920372660057,4.238479728489579
"O=C(NCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)o1
",1.7565,0.8236037147390001,2.0306650403992097
"Cc1ccc(C(=O)[C@H](C)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)c2)cc1
",4.18072,0.53323454893,4.1299841981753485
"CCCOc1ccnc2c1c(=O)n(CCOCC)c(=O)n2C
",0.9205,0.721706136306,2.3722096119156344
"COc1ccc2cc(C(=O)NCc3cccc(OCC(F)F)n3)c(C)nc2c1
",3.52072,0.656082595397,2.4580659672527307
"COc1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)co2)cc1
",3.63252,0.6889753165260001,2.0598409487863982
"Fc1ccc(CC[NH+](Cc2cnn3c2NCCC3)C2CCCC2)cc1
",2.408,0.844809872501,4.165607945349638
"C[NH2+]C[C@H](C)C(=O)N1CCN(c2cccc(OC)c2)CC1
",0.1731,0.863186689221,3.15032843841802
"O=C(C[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-])Nc1cccc(Cl)c1
",-0.4705,0.7353678026999999,4.0033771044164626
"CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)SC1=Nc1cccc(Cl)c1
",4.9736,0.72482405975,2.860096239235114
"Cc1nn(C)c(Cl)c1C[NH+]1CCC[C@@H](C(=O)c2ccc(C(F)(F)F)cc2)C1
",3.07852,0.791365421033,4.1286472833417545
"Cc1cc(C)c(C[S@](=O)Cc2coc(-c3cccc(F)c3)n2)c(C)c1
",4.85486,0.626628777613,3.0866171642388576
"Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1
",2.37512,0.672691015265,4.508397215079098
"N#CCCN(CCC#N)C(=O)CN1CCSC[C@H]1c1ccccc1
",2.43246,0.760801687518,3.1213064434712496
"CN(C)c1ccc(C(=O)NCC[NH+]2CCC(c3cccs3)CC2)cc1
",2.0064,0.8329799263079999,3.3435858515612584
"CC(=O)Nc1nc(C(=O)NCC2CCCCC2)cs1
",2.4116,0.890101955728,2.081561764037337
"O=C(NCCc1ccc(F)cc1)C1CCN(c2nc3ccccc3s2)CC1
",4.0107,0.6983104788169999,1.992276302636464
"CCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21
",3.62612,0.820260565719,2.199914842466823
"C[C@@H]1CC[NH2+][C@H]2[C@H](CCC2(C)C)S1
",1.6324,0.6340150168800001,5.491942045693698
"CCOCc1ccc(NC(=O)c2cccnc2NC(C)C)cc1
",3.6907,0.7955456712610001,1.9845968143939532
"CNS(=O)(=O)Oc1ccccc1Br
",1.2921,0.906717964728,2.359182607151684
"CCOCCN(C)C(=O)[C@H]1CCCn2ccnc21
",1.2554,0.7487629349670001,3.3194723430651187
"O=C([O-])CN(CC(=O)[O-])C(=O)c1c(F)cc(Br)cc1F
",-1.3307,0.6922059745460001,3.4118406474624434
"Cc1cccc(NC(=O)c2ccc([C@H]3CCC[NH+]3CC3CCOCC3)s2)c1
",3.45522,0.810148205738,4.078596871488811
"CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1
",2.5078400000000003,0.699249257391,2.323946597917102
"O=C(NCCCn1cc[nH+]c1)c1csc(C#CCO)c1
",0.5276,0.635096916856,3.820142055338387
"Cc1cccc(NC(=O)NCC2(c3c(F)cccc3Cl)CCOCC2)c1
",4.65742,0.7789389720550001,2.356581048715221
"O=C(NCc1ccc([C@H](O)c2cccs2)s1)C1(c2cccs2)CC1
",4.3008,0.646916571342,3.229998751163558
"CC(C)C[NH+](CC(C)C)Cn1c(=O)oc2cc(Cl)ccc21
",2.4023,0.8898556993960001,3.5998079929018045
"CC(C)[C@H](C)N1C(=O)[C@@H]2CCCCN2C(=O)[C@@H]1C(C)C
",2.2788,0.797057060565,3.6242862333114316
"Cc1nc(N2CCN(Cc3cc(C(N)=O)cs3)CC2)sc1C
",2.24254,0.932227972744,2.496354622695442
"CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1
",0.1381,0.755078713609,3.619562914253104
"C[C@@H](Sc1ccccn1)C(=O)N[C@H](C)c1ncc(-c2ccccc2)o1
",4.0946,0.650699446375,3.03550374271156
"COCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccccc1F
",3.8862,0.6076468409610001,2.7829749841743845
"CC1=C(C#N)C(=O)N([C@@H](C)c2ccccc2)C(=O)/C1=C\Nc1cccc(Br)c1
",4.7149800000000015,0.531860048105,2.9361993729784714
"C/C=C/c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c(OC)c1
",3.7042,0.7725462867790001,1.9225687939947476
"C=CCNC(=O)[C@H](C)Oc1c(F)cc(C[C@@H](C)[NH3+])cc1F
",1.2072,0.752260783365,3.732837061033021
"C/[NH+]=C(/NCCc1ccc(I)s1)N[C@@H]1C[C@H]1C
",0.5492,0.422949093227,4.534816469717536
"COCCn1cc(NC(=O)N2CCC(Nc3cccc(OC)c3)CC2)cn1
",2.6465,0.77712275162,2.2667052517788497
"Cc1nc2ccc(C(=O)NCc3cc4n(n3)CC[NH+](CC(C)C)C4)cc2o1
",1.31722,0.7200182634550001,4.053738523266871
"O=C1Nc2cc(C(=O)NCc3ccccn3)ccc2O/C1=C/c1cccc(Cl)c1
",4.037,0.618676873612,2.369620965477269
"C[C@H]1C[C@H](C)CCN1C(=O)c1cc(F)cc(Br)c1
",3.8488,0.746527311638,2.936215656231699
"CC(=O)c1cccc(OCC(=O)NCc2cc(C#N)ccc2F)c1
",2.59518,0.8254270771109999,2.0123404962977105
"CCOc1cc(Cl)c([C@H](Cl)[C@@H]2CCO[C@@H]2C)cc1OCC
",4.8423,0.666768320313,3.647218727788127
"Cc1c(Cl)cccc1-n1ccnc1S[C@@H](C)C(=O)NC(C)(C)C
",4.229419999999998,0.8047579934110001,2.7723205113869884
"Cn1cnn(-c2ccc(NC(=O)c3ccncc3)cc2)c1=O
",1.2183,0.7968394102349999,2.228767313230712
"O=C1c2cccnc2CN1Cc1nnc(-c2ccccc2)o1
",2.2876,0.741611076443,2.2963380317429696
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O
",-0.232,0.6459298487290001,4.559745241690429
"CCC(=O)Nc1cccc(C(=O)N[C@@H]2CCCn3c(C)nnc32)c1
",2.19992,0.903374314874,2.7482725264930874
"COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CSc2ccncc2)CC3)cc1Cl
",4.1031,0.652001961144,3.372128117331828
"Cc1cccc(NC2CCN(C(=O)[C@H]3COc4ccc(F)cc4C3)CC2)[nH+]1
",2.60242,0.901122778039,3.6319757783195112
"O=C(Nc1ccc(OCc2c(F)cccc2Cl)cc1)C1CC1
",4.4066,0.8485006208750001,1.7385255904373782
"COc1ccccc1C(=O)NNc1ncnc(N2CCCCC2)c1N
",1.8146,0.716626862729,2.200614697715105
"CC[NH+](C)[C@@H]1c2ccccc2C2(CCN(c3ccc(Cl)nn3)CC2)[C@H]1O
",1.6184,0.865488733953,4.721821446504482
"Cc1ccc([C@@H](C)NC(=O)Nc2cccnn2)o1
",2.26072,0.871934402305,2.836238858902224
"C[C@@H](NC(=O)c1ccccc1)C(=O)NNC(=O)Cc1c[nH]c2ccccc12
",1.6763,0.5221742863359999,2.4385163454446914
"C[C@H](OC(=O)[C@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1)c1nccs1
",4.4496,0.710012904929,3.477309439514155
"C[C@@H]1Oc2ccc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)cc2NC1=O
",2.764,0.592715871645,3.073879071457191
"CCOc1cccc2c(=O)ccn(CC(N)=O)c12
",0.8855,0.883304820658,2.262900041376531
"Cc1ccc(C)c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)c1
",3.95556,0.700055295006,1.8652419236048607
"CCC(CC)NC(=O)c1ccccc1[N-]S(C)(=O)=O
",2.5698,0.869253412372,3.111241703705512
"CC(=O)N[C@H](CC(=O)N1CCN(Cc2ccccc2C)CC1)c1ccc(C)cc1
",3.2151400000000003,0.807388686936,2.4705522325906792
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
",2.9284,0.902634936595,2.5218252433742787
"Cc1ccc(=O)n(CC(=O)NCCCc2cccc(F)c2)n1
",1.43982,0.829713674577,2.0075407269138044
"CCOC(=O)[C@@H](C)N(C)c1nc2ccccc2nc1C
",2.32602,0.8012356309020001,2.801729915261845
"N#Cc1ccc(N(C(=O)c2cc3c(s2)CCOC3)C2CC2)cc1
",3.5016800000000003,0.848496797968,2.710157255491316
"COc1cc(C)ccc1NCC(=O)NCCc1ccccc1C
",3.08284,0.815788397039,1.839985453447209
"CNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2F)nc(Nc2ccccc2)n1
",3.1502,0.318230632141,2.4891711985088167
"Brc1cncc(-c2cccs2)n1
",2.9676,0.759112428154,2.5241740888803648
"O=C1OCc2cccc(CBr)c21
",2.2519,0.54408532232,2.6138379414983355
"CC(C)c1nn(C)cc1C[NH2+][C@@H]1CCSc2c(F)cccc21
",2.9831,0.930245498715,4.095595658875347
"CN(Cc1nc(-c2ccccc2)c[nH]1)S(=O)(=O)N1CCC(C(C)(C)C)CC1
",3.5114,0.829915022713,2.804458269530329
"O=S(=O)(Cc1ccc(Br)cc1F)Oc1ccc(F)c(F)c1
",3.7752,0.7352179855,2.2854339038329776
"CC[C@H](C#N)OC(=O)c1ccc(C2SCCS2)cc1
",3.62418,0.77304084386,3.167226373418236
"O=S(=O)([O-])CCc1cccc[n+]1CC[n+]1ccccc1
",0.0495,0.573733326903,3.494920653691032
"C=C1c2ccccc2C(=O)N1CC(=O)N[C@@H](C)C(=O)N[C@H](C)CC
",1.5325,0.838473460524,2.9039493341935754
"CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12
",3.6715,0.641186435213,4.2201026425944415
"COC(=O)C1=C[C@H](S(=O)(=O)N(Cc2ccccn2)C2CC[NH+](C)CC2)C=N1
",-0.5996,0.678972462536,4.601982474052927
"CCOc1cc(F)ccc1NCC(=O)N[C@H](C)c1ccccc1
",3.5137,0.802837661514,2.274789826141712
"CCN(CC)c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1
",3.3080000000000003,0.463769828736,2.8422761549198707
"OCC[C@H](Nc1ncccc1Cl)c1cccs1
",3.3321,0.858406939965,2.83900010801894
"CN(C)C(=O)c1ccc(F)c(NC(=O)c2ccnc(Cl)c2)c1
",2.8282,0.878169628809,1.982211049494449
"C[C@@H](CON)NC(=O)OC(C)(C)C
",0.7899,0.6557296612960001,2.9423372265225893
"Cc1cccc(C(=O)N[C@@H](C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
",1.88782,0.8014543190860001,2.952576498894482
"C[NH+](C)CCCn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O
",1.2942,0.570038990683,3.2945645232765832
"Cc1ccc(CNC(=O)Cn2c(=O)cnc3ccccc32)cc1C
",2.32974,0.802983665734,1.974845926161965
"CCC[NH2+][C@H](C)c1ccnc(Oc2ccc(F)cc2F)c1
",3.1865,0.875108867509,3.623876287179429
"CNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
",2.2106,0.687285137387,2.5612121530240834
"N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc(Cl)c1Cl
",4.60168,0.647097707598,3.1581932672437265
"Nc1cc[n+](C[C@@H](O)CO)cc1
",-1.0905,0.529791765311,3.4610292477118123
"C[C@@H](NC(=O)Nc1ccccc1CC(N)=O)c1cccc(C(F)(F)F)c1
",3.6159,0.736820922014,2.5228023328640603
"O=C(C[C@H]1CCc2ccccc21)N1CCc2c([nH]c3ccccc23)C1
",4.1727,0.722573078969,2.758958465100159
"Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)cc1Cl
",4.07192,0.7631745612109999,2.1754586541457144
"O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccc(Br)cn1
",4.8375,0.570068640005,2.170142502986673
"Cc1cn(CC(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)nn1
",0.8472200000000001,0.8513480848270001,3.5764723894007364
"Cc1ccc(/C=N/c2ccc(F)c(F)c2)o1
",3.61682,0.6927105291210001,2.348471552271409
"Cn1cc(CNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cn1
",2.3465,0.913810754554,2.2628313198669616
"O=C(c1cccc2ccccc12)[C@@H]1CCC[NH+](C2CCC2)C1
",2.8699,0.8571533440100001,3.90169845987552
"COC(=O)Nc1ccc(OCc2ccccc2Cl)cc1
",4.0973,0.8878687879870001,1.6121522326384008
"Cc1nc(C2CC[NH+](Cc3cnc(N4CCOCC4)nc3)CC2)no1
",-0.03288,0.857518228318,3.7165618390872446
"C[C@H]1C[C@H]1/C([O-])=C(/C#N)C(=O)Nc1ccccc1
",1.41908,0.498775091619,3.3814034113337383
"NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3
",1.8571,0.668028926883,2.4663943896629377
"O=C1C[C@@H](N2[C@@H](C(=O)[O-])CC[C@@H]3CCCC[C@H]32)C(=O)N1
",-0.8254,0.697894980625,4.1906121750215295
"CCc1nc([C@H]2CCC[NH+]2Cc2nc([O-])c3sccc3n2)no1
",0.6303,0.767592470104,5.090735907522528
"CCOc1ccccc1/C=C/C(=O)NC[C@](C)(O)c1ccc(F)cc1
",3.2615,0.746386454877,2.650914307096002
"CC(C)c1nn(C)c(Cl)c1[C@@H](O)Cc1c[nH+]ccc1N
",1.8693,0.909431434188,4.4112778406697695
"O=C(c1ccc2ccc(Cl)cc2n1)N1CCc2sccc2C1
",4.1482,0.646194271665,2.2557485975713725
"Cc1cccnc1C[NH+](C)Cc1ccc(F)cc1Cl
",2.39742,0.909935329791,3.6472692858517126
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4nsnc34)cc2)C1
",3.752,0.550702316746,4.013907308503877
"CCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccccc1
",4.06392,0.691977434243,3.1001543036908856
"CC(C)(C)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)cc1
",4.0312,0.7572294282780001,2.419705103508578
"C[C@@H](c1ccncc1)[C@@H](O)C[C@H](C)C(C)(C)C
",3.6183,0.842209664775,3.4535834929100435
"O=C(CSC(c1ccccc1)c1ccccc1)N1CCC(c2ccccc2)=N1
",5.1458,0.564299739721,2.2993367383605303
"COC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
",0.5719,0.5819865438699999,2.490867629331841
"Cc1nnnn1-c1ccc(F)c(NC(=O)c2cccc3c2OCO3)c1
",2.09082,0.7875594163869999,2.3661127746381823
"COc1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])o3)CC2)cc1
",1.1015,0.668744501492,3.406960751994812
"CN[C@@H](C)c1cc[nH+]c(N2CCC(C)CC2)c1
",2.0174,0.871032436169,3.9801013835291457
"CN1C[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O
",-0.0801,0.780823991653,3.344600285732024
"O=C1C[C@@H](C(=O)NC[C@H]2CCCN(c3ncccn3)C2)c2ccc(F)cc2N1
",2.0743,0.847772422247,3.2482215896591184
"CCC(CC)[C@H](CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCOCC1
",3.4560000000000004,0.7379540764040001,4.244238104848277
"COC(=O)N(C)CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
",3.0981,0.8955564578740001,3.6068015193122767
"CC[NH2+][C@H](CCOC)c1cc(Br)ccc1F
",2.2491,0.856394004647,3.8169204273865716
"COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CC(OC)OC)C3)cc1
",0.7643,0.754425467674,3.153147933469626
"NNC(=O)c1cccc2c1-c1ccccc1C2=O
",1.5015,0.386845023066,1.965282394317708
"O=C(c1cc2ccccc2cc1O)N1CCCC[C@H]1c1ncc[nH]1
",3.6359,0.737222394078,2.7970336771071778
"Cc1ccc(C(=O)[C@H]2CCO[C@H]2C)o1
",2.19572,0.6793411596019999,3.552824808203386
"CN1CCO[C@H](CNCc2ccc(OCC(N)=O)cc2)C1
",-0.0291,0.7598295940270001,2.6342789990438344
"CN(Cc1ncnn1C)c1ncc(C(=O)N2CCOCC2)cc1Cl
",0.9723,0.829327514179,2.628056559646128
"COc1cc(C)c(-c2nc(CN3CCO[C@H](CCO)C3)c(C)o2)cc1C
",2.85866,0.847992945808,3.0078282400458223
"Cc1cc([C@@H](Br)C(F)(F)F)ccc1F
",4.13242,0.511456103551,2.8980875027653425
"Cc1ccc2c(CC(=O)Nc3cccc(-c4nnnn4C4CC4)c3)coc2c1C
",4.21924,0.53198210118,2.4786512051171474
"Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N(C)[C@@H](C)CC#N)C2)c1
",2.91622,0.838388898961,3.1087012540237766
"CCOCC(=O)N(CC)c1ccc(S(=O)(=O)C(F)(F)F)cc1
",2.3695,0.798729280936,2.337749086629728
"C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N[C@H]1CCCc2ccccc21
",2.4014,0.6709514790950001,3.0164553401440535
"Cc1ccc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c(O)c1
",3.14392,0.5465343749989999,2.8817521096804573
"C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2=COCCC2)CC1
",1.3075,0.884433044655,3.6556922205262796
"COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1
",3.6466,0.5567429443899999,3.1759715771204835
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)c2csc(-c3ccoc3)n2)C1
",4.72972,0.654176830295,3.3267883580961755
"Cc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)n(C)n1
",1.7557200000000002,0.8779219643619999,2.4091981312001227
"Cc1ccc(N2CCCN(Cc3cc(F)ccc3Cl)C2=O)c(NC(=O)C(C)C)c1
",5.21432,0.6981464662610001,2.327572421521225
"CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2C[C@@H]2CCCO2)cc1
",2.3122,0.690952609737,3.3737324216260483
"CN(Cc1ccccc1O)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
",2.7583,0.55874992788,2.3222882881991715
"Cc1nc(CC(=O)N2CCOC[C@@](O)(C[NH+]3CCCC3)C2)cs1
",-0.73738,0.7918783741419999,4.293701585151935
"C[C@@H](Nc1ccc(F)c(Cl)c1)C(=O)Nc1sccc1C#N
",3.85138,0.869356997201,2.6963689725186377
"COc1cccc(/N=C/C2=C([O-])C[C@@H](c3cccc(OC)c3)CC2=O)c1
",3.1672,0.765752895902,3.2626718535223125
"COc1cc(OC)c(N[C@H]2CC[C@H]([NH3+])C2)cc1Cl
",1.9321,0.884923943612,3.586164855603755
"CC(C)Cn1cc(C(=O)Nc2nn(C)cc2C(N)=O)c2ccccc21
",2.382,0.7473405283939999,2.451716119119787
"COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=[NH+]/c3cc(F)ccc3C)oc12
",2.11072,0.6771904017620001,3.5546432932818783
"Cc1cnn(Cc2ccc(NC(=O)C(=O)N[C@@H](C)c3ccncc3)cc2)c1
",2.45072,0.6813576789939999,2.6673716901000373
"CSc1nsc(SCC(=O)Nc2ccc(F)cc2)n1
",3.1299,0.847783274705,2.2761925332681088
"C[C@@H](N1CC(CO)C1)C(F)(F)F
",0.8613,0.696673405132,3.3607923246348888
"Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1C[C@@H](C)O[C@H](C)C1
",2.51172,0.938658570167,3.1918167790564045
"C[NH+](C)[C@H](CNC(=O)/C(C#N)=C\c1ccco1)c1ccccc1
",1.18858,0.629455602954,3.6427813054316553
"Cc1ccc(CN(C)C(=O)C[NH+](CC(F)(F)F)C2CCCC2)o1
",1.93622,0.8688809651039999,4.106168118618466
"COc1cc(C)ccc1NC(=O)C(=O)N1CCN(C(C)C)CC1
",1.49472,0.8660470072229999,2.0598672455013047
"O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCOC[C@@H]1C1CC1
",2.4486,0.6093812914,2.8353720614225204
"CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCc1cccc([N+](=O)[O-])c1
",3.5519,0.586028572771,2.0152419701540296
"CSc1nc([O-])nc(C)c1C(=O)N1CCCC[C@@H]1C(=O)[O-]
",-0.67488,0.5608011707680001,3.873935355319139
"CCN1C(=O)/C(=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c2cc(OC)ccc21
",3.31132,0.7208434919210001,2.814088184748277
"O=C(NCCCN1CC[NH2+]CC1)[C@@H]1CCCO1
",-1.4493,0.613955270894,3.8667453450676064
"Cc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)c(C)n1-c1ccccc1
",3.70644,0.644956107739,1.9186425982167048
"Cc1c(NC(=O)/C=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
",3.89882,0.639608974011,2.2540533040052844
"CCCN1C(=O)N/C(=C/c2cn(C)c3ccccc23)C1=O
",2.481,0.6941292076019999,2.360018848593839
"CN(Cc1cccn1C)C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",3.9993,0.7787586758589999,2.9590425423901188
"O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc2ccccc2c(=O)[nH]1
",4.5617,0.621109427625,2.2067696308254714
"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)Nc1ccccc1
",2.8486,0.6395826505919999,3.8665317164106137
"CCc1c(C(=O)N2C[C@H](O)[C@H](O)C2)cnc2ncnn12
",-1.1357,0.7574546047949999,3.5323207744538268
"C[C@H](O)C[C@H](C)CNc1nc2sccn2c1[N+](=O)[O-]
",2.1229,0.628187521049,3.7050322192902048
"Cc1cccc(COc2cccc(CC(=O)NC[C@]3(O)CCSC3)c2)c1
",3.10072,0.775322065997,2.8902254834599432
"C[NH+](C)CC(=O)NNC(=O)CCc1c[nH]c2ccccc12
",-0.6076,0.577580155052,2.9757596569380365
"CCc1ccc([C@H](CO)NC(=O)[C@@H]2CCCO2)cc1
",1.5776,0.855266809085,2.804637347495333
"C/C=C/C=C/C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl
",3.5226,0.649040894432,2.4717618390556506
"O=C(CCl)Nc1nnc(CCc2ccccc2)s1
",2.5006,0.8559405395630001,2.037950633092507
"CN1C(=O)C[C@H](NC(=O)C2([NH+](C)C)CCC2)[C@@H]1c1ccc(Cl)cc1
",0.7952,0.857256814129,4.186367322359256
"O=C(Nc1cc(F)c(F)c(F)c1)c1nc[nH]n1
",1.4743,0.790976360228,2.8852475965705064
"Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c1C
",2.41176,0.7600957259610001,3.2922011294955995
"C[C@@H](NC(=O)CN[C@@H](C1CCCC1)C(F)(F)F)C(=O)N(C)C
",1.29,0.7830964286200001,3.418974537461727
"COc1ccccc1NC(=O)C(=O)c1cccn1C
",1.8551,0.676646311117,2.017770569068784
"O=C(CCc1ccc2c(c1)OCO2)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
",3.3792,0.6633652774459999,2.55156811101466
"COC(=O)N1CCN([C@H](C)c2nc(Cc3ccc(F)cc3)no2)CC1
",2.2445,0.845827856609,2.745839247507704
"COc1cccc(NC(=O)NC[C@H]2COC3(CCCC3)O2)c1
",2.5024,0.895495752262,3.1751621913331665
"CCCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2
",3.4541800000000005,0.5768271100419999,3.1422088930034366
"CCc1cc(=O)[nH]c(-c2ccc(NCCc3nc(C(C)(C)C)cs3)nc2)n1
",3.8029,0.655701737617,2.8560994436193976
"C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1Cc1noc(-c2ccoc2)n1
",3.1593,0.817295050089,3.5241896883062704
"Cc1ccccc1NC(=O)CC(C)(C)c1ccccc1
",4.3014199999999985,0.8425026828509999,1.7436130481386911
"COC(=O)C1(NC(=O)c2cc(-c3ccccc3F)on2)CCSCC1
",2.6493,0.837267548724,2.6698661874225795
"CCc1onc(C)c1NC(=O)NCc1ccc(-c2cccc(OC)c2)cc1
",4.54272,0.6426314231620001,2.2357563314683913
"CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cccc(OC)n1
",3.8886,0.810468980378,3.0363652436353035
"C[C@H]1CN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC(C)(C)O1
",3.2712,0.787919184912,4.375724349742589
"O=C(COc1cccc(Br)c1)N(c1ccccc1)S(=O)(=O)c1ccccc1
",4.25,0.545230269089,2.0212290587411186
"CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br
",4.2747,0.660502888302,1.914194302208914
"CC1=Nc2ncnn2C(=O)[C@H]1CCC(=O)Nc1ccc(C(F)(F)F)cc1
",3.0782,0.890792095578,3.1879075603830187
"Cc1csc(NC(=O)CNC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)n1
",-1.26138,0.665142438004,3.8341824065368657
"CCC[C@H]1C[C@H]1NC(=O)c1cc2ccc(OC)cc2[nH]1
",3.0949,0.867476535508,3.0405023100235207
"CN(C)S(=O)(=O)c1cc(C(=O)NCc2csc(=O)[nH]2)co1
",0.2097,0.8332773941249999,3.12945171759816
"C=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C
",2.5678,0.501679986536,4.516595457852361
"Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccccc1-c1ncc[nH]1
",3.81384,0.7241994732089999,3.0483064631446712
"CC(C)CC1(C[NH2+]C[C@H]2CN(C)CCO2)CCCC1
",1.4869,0.7990862830140001,4.156949450341313
"Cc1occc1C(=O)NCC(=O)N(C)C[C@H]1CCCO1
",0.95522,0.8842587377069999,2.7823831520250804
"CCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1CC)C1CCCCC1
",4.54672,0.626543859782,2.2794993884114483
"CC[C@H](C)[C@](C)(O)CNC(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",1.6119,0.846979176506,3.7399332395190177
"CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2c(C)ccn(C)c2=O)C1
",-0.59458,0.7266904702689999,4.049830325195549
"CCS[C@H]1CC[C@@H](NC(=O)c2cccc(SCC#N)c2)C1
",3.706280000000001,0.789285569305,3.3687522808132404
"CC[C@@H](CCO)NC(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
",2.506,0.7206773064830001,3.3651243763510124
"CCC(CC)c1nnc(NC(=O)C(=O)NC[C@@H]2CCC[C@H](O)C2)s1
",2.0475,0.681456435788,3.358077618217244
"C[C@H]1CC(C(=O)N2CCc3ccc(F)cc3C2)C[C@H](C)O1
",2.914,0.789182877287,3.1353272873321467
"Cc1cc2ncn(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2cc1C
",0.74064,0.530121453723,2.7292694129814734
"C[NH+](CCOc1ccc(CC(N)=S)cc1)C1CCCCC1
",1.7414,0.759663377139,3.7194689990438348
"Clc1cc(NC[C@@H]2CCCN(c3ncccn3)C2)ccn1
",2.8535,0.873847026349,2.8084260958180285
"Cc1ccc([C@@H]2C[C@H]2C(=O)N(C)CCCS(C)(=O)=O)s1
",2.0531200000000003,0.8108548563060001,3.3991759942340463
"Cc1cc2[nH]c(CN3CCC[C@@H](Nc4ccc5c(c4)OCO5)C3)cc(=O)n2n1
",2.13622,0.7230494634800001,3.2918599589216084
"Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCOC2)cc1F
",2.34782,0.896067762468,2.765625163296063
"CS(=O)(=O)Nc1ccccc1C(=O)OCc1ccc(C#N)cc1
",2.28678,0.850049177529,1.915490494127681
"COc1cccc(/C=C/C([O-])=N/S(=O)(=O)Cc2ccccc2)c1
",1.9972,0.602355611739,2.6443979978259047
"CSc1cccc([N-]S(=O)(=O)c2cccc3nsnc23)c1
",3.8073,0.656668948087,3.452309774278324
"CN(Cc1cccn1C)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1
",1.4816,0.75207341243,3.3971316499734963
"O=C(NCC1([O-])CCC1)C(=O)Nc1ccc(F)cc1OCC(F)F
",0.8073,0.7587952209890001,2.9589381294338057
"C[NH+]1[C@H]2CC[C@@H]1CN([C@H](C(=O)[O-])c1ccccc1)CC2
",-0.7709999999999999,0.823110772707,5.5500955953794655
"CCN1C(=O)CS/C1=N\[C@@H](C)Cc1ccccc1
",2.5689,0.8332925213050001,3.0232976824316364
"O=C(CN1CCN(c2ccccc2O)CC1)N1CCCCC1
",1.5267,0.928386288746,1.888899078340604
"Cc1cc(=O)n2c(n1)NC(NCc1ccc(Cl)cc1)=[NH+][C@H]2[C@@H]1CC=CCC1
",1.71192,0.709873899257,4.234415154763472
"O=C(COc1ccc(F)cc1)N1CCN(C(=O)C2[C@H]3CCCC[C@@H]23)CC1
",2.3115,0.829215066771,3.0597808620716096
"CN1CCN(C(=O)NCc2cn3ccsc3n2)Cc2ccccc21
",2.5574,0.77772922971,2.5415246721218856
"CCC(CC)NC(=O)CCC(=O)c1cc(Cl)sc1Cl
",4.3226,0.7282856330130001,2.4326145543842443
"C#CCOc1cc([C@H]2CC(O)=Nc3nc(N4CCOCC4)sc32)ccc1OC
",3.1239,0.7685985013709999,3.573184119855525
"Cc1cc(S(=O)(=O)N(C)CCc2ccccn2)c(F)cc1F
",2.53142,0.8468772306769999,2.2610933571867555
"CC(C)NC(=O)N(C)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
",2.8828,0.922157950989,2.789751731139328
"CC[C@@H](NC(=O)C(=O)Nc1ccccc1COC)c1ccc(C)cc1
",3.34742,0.777902471842,2.4720556257773207
"C[C@H]([NH2+][C@H](C)c1ccc(OCc2nccn2C)cc1)c1cccc(F)c1F
",3.6629,0.6693962225600001,3.6887527598709138
"Cc1ccccc1N1C[C@H](c2nnc(NC(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)s2)CC1=O
",3.48672,0.7102488097640001,3.2943044831071253
"N#Cc1cccc(COC(=O)c2sccc2-n2cccc2)c1
",3.76748,0.669064896246,2.3516353764175264
"Cc1ccccc1OCC(=O)NCC1CC[NH+](Cc2ccco2)CC1
",1.57812,0.8097233907870001,3.2291435438689517
"Cc1cc(C)c(OC[C@H](O)C[NH+](C)C2CCCCC2)c(C)c1
",2.19896,0.847172295827,3.9990962924732503
"O=C1N=C(c2cccs2)N=C2[C@@H]1SC(=S)N2c1ccccc1
",3.3403,0.770299630275,3.5538129665676546
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)COC1CCCCC1
",2.2654,0.861439721275,3.704226390671451
"Cc1nc(CNC(=O)[C@H]2CCO[C@H]2C)sc1C(=O)[O-]
",-0.14378,0.8561719366859999,3.92321032579908
"CS(=O)(=O)N1CCC[C@@H](C(=O)OCC2CCCCC2)C1
",1.7815,0.7480771309759999,2.634098261915192
"C=Cc1ccc(C(=O)NCc2cccnc2Oc2ccccc2F)cc1
",4.586,0.677670215757,2.0726387202328915
"O=C1CCCCN1c1ccc(C(=O)N2CCc3c2cccc3[N+](=O)[O-])cc1
",3.3146,0.60600927645,2.3166358519479133
"O=C(NC[C@@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
",3.6568,0.564612740493,2.806168150783506
"COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21
",3.5122,0.476906192922,1.987178817628397
"CC(C)(C)OC(=O)N1CC[C@H](COc2nc3cc([N+](=O)[O-])ccc3o2)C1
",3.3718,0.593412536667,3.0365152526907124
"COc1ncccc1C(=O)OC[C@H](C#N)Cc1ccccc1
",2.62948,0.763695553976,2.759171483051171
"OC[C@H]1CCCN(c2ncc(Br)c3ccccc23)C1
",3.2060000000000004,0.90876692728,2.654876489968352
"O=C(/C=C/c1ccc(Br)s1)N1CCOC[C@H]1C1CC1
",3.1612,0.778977234893,3.2177750913669527
"CC(=O)Nc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(C)ccc3n2)cc1
",5.78442,0.380012835872,2.2025869825028845
"C[C@@H]1c2cc(F)ccc2CCN1C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.7077,0.876904219354,3.531063323610072
"CN(Cc1nnc2n1CCCCC2)C(=O)c1ccc(C#N)cc1
",2.14838,0.8734060940180001,2.3263397729738347
"CCn1cc(C[NH2+]CC(C)C)cn1
",0.6224,0.7247212621570001,3.841820519239596
"CC1(C)[C@@H](NC(=O)CN2C(=O)c3ccccc3C2=O)[C@H]2CCO[C@@H]21
",1.2123,0.8567445372849999,3.4754205761387227
"CC(C)[C@@H]1OCC[C@@H]1CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1
",2.6888,0.872499282141,4.231184024401701
"Cc1cncc(NC(=O)C(=O)N2CCO[C@H](c3ccc(F)c(F)c3)C2)c1
",2.20682,0.835187894339,2.9486748153882885
"C#CCCNC(=O)CCc1ccccc1
",1.7587,0.574763970501,1.8383334765856687
"CCN(c1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N
",2.82078,0.6055033834660001,2.3758659400846938
"COc1ccc([C@H]2CCCN2C(=O)C[C@@H]2CCCO2)c(OC)c1
",2.9364,0.829523383437,2.8683831885996605
"O=[N+]([O-])c1cc(Cl)c(OCC2(CS)CC2)c(Cl)c1
",3.9904,0.490345051527,2.8154538875303765
"Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2c(C)nn(C)c2Cl)cc1C
",2.94076,0.8523166141490001,2.8837298315715247
"COc1cc2c(cc1OC)C[NH+](Cc1ccc(C#N)cc1)CC2
",1.71668,0.942538647818,3.670991794942143
"CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C(\C)NC1CCCC1
",4.1346,0.793878893602,2.4824927587411505
"Fc1ccc(OC2CCN(c3ncccn3)CC2)cc1
",2.6635,0.858168684565,1.9977249218581896
"Cc1nc(C(=O)N2CC[C@H](C)Sc3ccc(Cl)cc32)cs1
",4.6360199999999985,0.725661981482,2.9926981906996364
"CCN(CC)c1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2CCO)cc1
",0.6118,0.806116997411,3.216924987335413
"C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S
",4.7881,0.564365838491,2.5751938498103524
"CC/[NH+]=C(/NCc1cc(C)oc1C)N1CCN(C2CC2)C(=O)C1
",-0.25086,0.613520626355,3.455414292204603
"CN(C)C(=O)c1ccc(CSCCC(=O)Nc2cccc(F)c2)cc1
",3.7895,0.74148292198,1.9566088185942243
"O=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1ccc(N2CCCC2=O)cc1
",4.3464,0.483817209637,2.038936899543204
"Cn1cnnc1[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)C1
",0.9648,0.814346744345,3.2855453322782644
"O=C(CCCc1nc2ccccc2c(=O)[nH]1)Oc1cc(Cl)ccc1Cl
",4.1582,0.514744024814,2.245052536284984
"C[C@H](CNC(=O)Nc1cccc2cnccc12)Nc1ccccc1
",3.8569,0.647364397906,2.5081732375467407
"CC(C)[C@H]([NH2+][C@@H](C)Cc1ccc(Cl)cc1)c1nnc2n1CCC2
",2.7694,0.878198495494,3.8949736996270956
"COc1ccc(Oc2ncnc(NNC(=O)c3cccnc3)c2N)cc1
",2.0116,0.5784096231679999,2.244905181771351
"C[C@H](NC(=O)/C=C/c1cn(C)c2ccccc12)c1nnc2ccccn12
",3.1116,0.570699319605,2.9033571757676344
"CCCNC(=O)c1cnc(Oc2ccccc2)cn1
",2.4087,0.893111702305,1.9406604120559867
"CO[C@@]1(C)C[C@H](N(C)C(=O)CCCn2cncn2)C1(C)C
",1.7203,0.807527598693,3.844525681622956
"NC(=O)C[NH+](Cc1nc2ccc(N)cc2o1)C1CCCC1
",0.2228,0.7025420719059999,4.153552845197682
"Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1C
",2.83434,0.36123920476,2.075398909759249
"COc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccccc2)cc1Br
",2.6862,0.763170848045,2.2931696292147734
"COC(=O)[C@H]1CCCCN1C(=O)c1cccc(Br)c1
",2.6168,0.78273840896,2.3154521595817563
"CCc1nn(C)cc1C[NH2+]CCCn1ccc2ccccc21
",2.0909,0.669253081835,3.338491866802141
"O=C([O-])c1cnc2ccc(Cl)cc2c1C(F)(F)F
",2.2705,0.803081234358,2.7429086952226847
"C[C@@H](NCCc1nnc(-c2ccccc2)o1)c1occc1Br
",3.9854,0.6934299970219999,2.9459516684907303
"CC[C@](C)([NH2+]CC(=O)NCC(F)(F)F)C(=O)[O-]
",-1.8531,0.62076278078,4.514399706427176
"COc1cc(OC)cc(N2CC[C@H](N(C)Cc3cnc4c(C)cccn34)C2)c1
",3.37062,0.64334777596,3.049422923274329
"CC(=O)Nc1ccc(CC(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
",2.24722,0.702233100462,2.24557879584612
"CCn1c(S[C@H]2CC[C@@]([NH2+]C3CC3)(C(N)=O)C2)n[nH]c1=O
",-0.8142,0.667171233173,4.759319203890163
"C[C@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)N1CCCc2ccccc21
",2.8368,0.836141011581,2.4549892521509467
"CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)c2cccn2C)cc1
",2.7132,0.845138290133,3.0202913954847515
"CC(C)(C#N)c1ccccc1CO/N=C(/N)Cc1cccnc1
",2.91428,0.500642907075,2.6945189445714672
"CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccc(C)cc3)ncc2C1
",2.98592,0.797336039038,2.945136296425755
"CCC[C@H]1C[C@H]1NC(=O)[C@@H](C)Oc1cccc(C#N)c1
",2.63038,0.8627355065019999,3.2410216625048798
"C#Cc1cccc(NC(=O)NCCC(=O)N2CCCC2)c1
",1.8019,0.834547829463,2.0837905435090924
"COc1cccc(/C=C2/SC(Nc3ccccc3O)=NC2=O)c1
",3.4832,0.65256641123,2.2032201925542534
"C[NH+](C)[C@H](CNC(=O)c1cccc(Cl)c1)c1cccc2ccccc12
",3.1088,0.716436480897,3.1105800925781244
"Cc1cccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1C
",2.73714,0.7926044198250001,2.237575571199729
"CN(Cc1c(F)cccc1Cl)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
",3.8082,0.773644073976,2.0839489097592487
"O=C([C@H]1Cc2[nH+]c[nH]c2CN1)N1CCC[NH+]2CCC[C@@H]2C1
",-1.8773,0.6022574177350001,6.010044551352773
"COc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1OC
",4.5469,0.680381451229,1.6375556433098133
"CCc1nn(C)c(NCc2ccccc2-n2ccc(C)n2)c1[N+](=O)[O-]
",2.9969200000000003,0.544409966908,2.652207939473344
"CC[C@H]([NH3+])c1ccc(O[C@H]2CCO[C@]3(CCSC3)C2)cc1
",2.8131,0.924049720506,4.8239851156618725
"CSc1cccc(-c2nnc(NC(=O)c3cc(Cl)sc3Cl)o2)c1
",5.0791,0.6081529876940001,2.5383279386543065
"CCCC(=O)c1ccn(C[C@H](C)C(N)=O)c1
",1.5923,0.749307141987,3.132255124085222
"COc1ccccc1N1CC[C@H](CNC(=O)N(C)[C@@H](C)c2cccc(O)c2)C1
",3.6297,0.7787917575859999,2.978847490340716
"Cc1cnc(C(C)(C)NC(=O)N[C@@H](C)c2cc(C)sc2C)s1
",4.42536,0.8299713776700001,3.3444535467501835
"CN(c1ccccc1)c1ccccc1NC(=O)COc1ccc2ccc(=O)oc2c1
",4.5784,0.458724755763,2.209224695868164
"O=C([C@H]1C[C@H]1c1ccc(Cl)cc1)N1CCc2c1cccc2[N+](=O)[O-]
",3.941,0.605307335357,3.0652172109774245
"COc1ccc(N2CCCN(C(=O)[C@@H](C)n3ccnc3)CC2)cc1
",2.1916,0.8658082102879999,2.6110455739060328
"Cc1ccccc1CNC(=O)c1cc2c(F)cccc2n1C
",3.55582,0.7687569955410001,2.0113126872115714
"CC(C)Cc1noc(C[NH+](Cc2cccc(Cl)c2)C(C)C)n1
",2.915,0.844765324677,3.8133179791779934
"CCCOc1cccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)c1
",4.6379199999999985,0.590862045728,2.1265683790337864
"Cc1cc(C)c(NC(=O)CN(C)C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(C)c1
",4.53066,0.631685122761,3.083410840604428
"CC(C)[C@H]1C(=O)NC(=O)C[C@@H]1c1ccc(Cl)c(F)c1
",2.8814,0.841813908199,3.3292123097879416
"O=S(=O)(N1CCCC1)N1C[C@H](CN2CCOCC2)c2ccccc21
",1.263,0.8291772611049999,2.9437336771071787
"Cc1nc(-c2ccccc2)ncc1C(=O)Nc1ccccc1Br
",4.4668199999999985,0.7102365864519999,1.8696621505962128
"CCCCC[C@@H]([NH2+]C)c1cc(F)cc(Br)c1
",3.4028,0.757523322327,3.6850074903236334
"O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.5551,0.565003200215,3.9522914104880016
"CC[C@@H](CCO)NC(=O)N[C@@H](C)c1nc(-c2cccc(F)c2)no1
",2.3969,0.720959421999,3.1347143575972662
"CC[NH+](Cc1ccccn1)C[C@H]1CCCCC1=O
",1.2457,0.859475128885,4.179303731343401
"CCC[C@@H]1C[C@@H]1NC(=O)N(C)[C@@H](C)CSC
",2.5679,0.776882714697,3.92906552953052
"COc1cccc(CN2CCOc3c(cc(-c4cccnc4)cc3OC)C2)c1
",4.1604,0.6430338776300001,2.209391972430017
"Cn1cc[nH+]c1N1CCN(Cc2nnc(-c3ccccc3)n2C)CC1
",0.9569,0.721263660716,3.1335747345960314
"C[C@H](CNC(=O)C(=O)Nc1cc(C(C)(C)C)on1)Oc1ccc(F)cc1
",2.6334,0.7941404529189999,2.862614250523864
"CN(CCCc1ccccc1)C(=O)c1cccc(-n2nc([O-])ccc2=O)c1
",2.0109,0.675328563121,2.509577510289569
"Cc1ccsc1C(=O)/C(C#N)=C\c1ccccc1OCC(=O)N(C)C
",3.3134,0.445211662414,2.508726152564604
"COc1ccc(N2/C(=N/C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
",3.029,0.66167700947,3.2161876252459587
"CC(C)(C)[C@H](O)CCNC(=O)C(=O)Nc1cc(Cl)ccc1C#N
",2.06348,0.734890717178,2.8663298552424994
"Cc1cc(C)c(CNc2ccc(C(=O)NCCCO)cc2)c(C)c1
",3.33616,0.671489201487,1.9699113344148171
"O=C([O-])c1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N1CCSCC1
",1.5654,0.739553702369,2.7881962152068844
"CCCS[C@@H]1CCc2ccc(OC)cc2[C@H]1[NH2+]C
",2.3875,0.885732468699,4.026439425739501
"CCN(CC)C(=O)CN1CCC[NH+](CC(=O)N2CCCCC2)CC1
",-0.5421,0.7355526483820001,3.7946141554523636
"CCCCCn1nc(-c2cccc([N+](=O)[O-])c2)ccc1=O
",3.0087,0.45965412704,2.0368050285156105
"CCCCOc1ccc(NC(=O)[C@]2(C)CC[C@](C)(C(=O)[O-])C2(C)C)cc1
",3.3865,0.741360154196,3.476428809185391
"Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4)S3)CC2)cc1Cl
",4.440919999999998,0.671413008148,2.2329809914238186
"CCCCn1cc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c(C)n1
",2.70142,0.836258138861,2.437346797155968
"O=C(/N=C1/N=[NH+][C@H](c2cccnc2)S1)c1ccc(Cl)c(Cl)c1
",2.863,0.8969301706939999,3.854393461073149
"CN(Cc1ccncc1)C(=O)c1cccn1CC(=O)[O-]
",-0.0948,0.784807204277,2.7662504107760544
"Cc1cccc(COC(=O)c2ccc(Br)c(N)c2)n1
",3.09172,0.688165587227,2.0819435734229206
"N#Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",1.37468,0.694906253706,2.1353648924666966
"Cc1cccc(C)c1NC(=O)COc1cccc(C[NH3+])c1
",2.06284,0.8867574866169999,2.3151596569380377
"C[NH+](C)Cc1cccc(NC(=O)N2CCSC3(CCCCC3)C2)c1
",2.6147,0.8783402787450001,3.935225507016401
"CN(C(=O)CSc1nncc2ccccc12)c1ccccc1
",3.3849,0.679606072801,2.2037346552636805
"Cc1cc([N+](=O)[O-])ccc1NC[C@H](O)COc1ccc(F)cc1
",2.89412,0.600184420935,2.4348601515854997
"Cc1ccc(C(=O)NN)cc1N
",0.18072,0.246247179876,1.9135083883309143
"Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C
",3.92314,0.464417908042,2.5964701269133634
"CCOc1ccccc1CCNC(=O)N1CCC[C@@H](NC(=O)CC)C1
",2.3280000000000003,0.796199369356,2.533448998320269
"CC(C)C[NH2+]Cc1cn(Cc2cccc(O)c2)nn1
",0.7514,0.819706270439,3.3019591999347746
"COc1ccccc1-n1cnnc1[S@@](=O)Cc1csc(C)n1
",2.34862,0.716904111441,3.2280088456885334
"Cc1ccccc1C(=O)NCC(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",2.74512,0.868258638709,3.476002605379476
"CC[NH2+][C@@H]1CCOC[C@@H]1SC[C@@H](C)CO
",0.0888,0.703041251251,5.055575524378898
"CCC[C@H]1CN(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)CCO1
",2.05924,0.868173014569,2.8708133511830383
"C=CCCCN(C)c1c(C)c(C)nc2ncnn12
",2.14354,0.599994002907,3.0296806567611463
"N#CC1=C(N)N2CCc3cc4c(cc3C2=C[C@@]12C(=O)Nc1ccccc12)OCCCO4
",2.64448,0.687618630757,4.058582153133424
"CCOC(=O)C(=O)NNC(=O)CC(C)(C)c1ccccc1
",1.0648,0.5002862626519999,2.26378289168723
"[NH3+]C[C@@]1(O)CCC[C@@H]1CCN1CC[NH+](CC2CC2)CC1
",-1.2399,0.6026019883820001,5.367139556987083
"CCOc1ccc(Oc2cncc(C[NH3+])n2)cc1
",1.4095,0.874402716265,2.6851118756960566
"Cc1ccc2nc(/C(C#N)=C/c3cc(Cl)c(O)c(Cl)c3)[nH]c2c1
",4.9479,0.618879839656,2.556545782589218
"CCSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1
",4.3929,0.817178236947,2.2267234997375347
"COc1ccc2c(c1)=C(CCN1C(=O)[C@H]3N=[NH+][C@@H](c4ccccc4)[C@H]3[C@H]1c1ccccc1OC)C[NH+]=2
",-0.1856,0.5063413152530001,4.959258873708778
"COc1ccc(O)c(-c2nc([C@H]3CSCCO3)no2)c1
",2.2553,0.931859007173,3.3123806700243232
"O=C(NC[C@@H]1CCCO1)NC[C@H]1CCS(=O)(=O)C1
",-0.1007,0.773811387614,3.1461281135223067
"CCN1C[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O
",1.4519,0.889160714524,2.3196580971870717
"COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1
",1.5209,0.6823286724459999,2.432622625608735
"CCC[C@@](C)(CO)NC(=O)NC[C@@H](C)c1ccsc1
",2.7019,0.717461340942,3.4700736394085463
"Cc1ccc(C(=O)NCC[NH+]2CCCC2)cc1NC(=O)C1=CSCCO1
",0.94682,0.7013983501459999,3.6605414894636614
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccccc1C(N)=[NH2+]
",-1.2031,0.493987624257,5.131271734801004
"CC1(C)CCCN1C(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
",2.7719,0.8816692334909999,2.7536174193746334
"C[NH+](Cc1ccc(/C(N)=N/O)cc1F)[C@@H]1CCSC1
",0.4404,0.332168928648,4.5230708259665455
"Cc1ccc([C@@H]2CSCCN2C(=O)CNC(=O)CC2CCCC2)o1
",2.90102,0.87950199036,3.1051646374511828
"Cc1cc([N+](=O)[O-])cnc1N1CCC(c2c[nH]c3ncccc23)CC1
",3.55852,0.56899979318,2.559407005407412
"Cc1ccc(OCCCC(=O)N2CCC[C@H](c3ccn[nH]3)C2)cc1
",3.28332,0.814369845366,2.708048402381904
"CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1
",3.1179,0.532064561241,2.583601791152251
"COCc1ccc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1
",3.3774,0.807778641602,1.8995967971559689
"O=[N+]([O-])c1ccc2[nH]c(N[C@@H]3CCCC[C@H]3Cl)nc2c1
",3.4330000000000003,0.5051372818550001,3.327460204760362
"Cc1csc(NC(=O)NCc2cccc(OCc3ccccn3)c2)n1
",3.74722,0.686303739571,2.0854891708447134
"COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c(OC)c1
",2.85,0.5565639742840001,2.934522377187044
"CCc1ccccc1NC(=O)Nc1ccc2oc(COC)nc2c1
",4.1806,0.7086734985009999,2.127460228739181
"CNC(=O)[C@H]1SC(=S)n2c1nc(=O)c1cc(Cl)ccc12
",1.7168,0.815097724879,3.4991329921849235
"C[C@H]1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]1O
",0.5539,0.6331214432769999,2.9078856861021567
"C[C@H](O/N=C(\N)C(F)(F)F)C(=O)N1CCCCCC1
",1.6286,0.489609299862,3.102066041593197
"Cc1nccn1-c1cncc(NCc2ccc(N3CC[NH+](C)CC3)nc2)n1
",0.31252,0.693587411921,3.549583021234321
"Cc1nn(C)c2c1[nH]c(=S)n2-c1ccccc1F
",2.86911,0.6795658345569999,2.7107954259919147
"Cc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1
",2.47994,0.7103148457189999,1.931921615178828
"Cc1cccc(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)c1
",3.21982,0.857339426401,2.7919117196328376
"CCc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)cc1
",4.07782,0.4839266769899999,3.215507193240556
"COC(=O)CN1CCNC[C@@H]1C#N
",-1.04322,0.582141987214,3.3081005132358774
"COc1cccc([C@H](C/N=C/c2cccc(OC)c2O)[NH+]2CCCC2)c1
",2.2483,0.750990594827,3.960887637306096
"CC(C)[C@@H](O)CCNC(=O)C1(O)Cc2ccccc2C1
",1.0395,0.763299663281,3.0797858593177887
"C[NH+]1CCCc2c(c3cc(F)ccc3n2-c2ccncc2)C1
",2.1255,0.732750288025,3.8180949377215008
"COc1cc(C)c(C(=O)Nc2cc(Cl)ccc2O)cc1OC
",3.62352,0.822161610042,1.836584126417524
"O=C([O-])[C@@H](CCC(F)(F)F)c1ccc(Cl)cc1
",2.516,0.838011233823,3.1358127296829927
"Cc1ccsc1[C@H](O)c1ccncn1
",1.92822,0.8210081639740001,3.1640228873807272
"O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)N1CCC[C@H](CO)C1
",-0.199,0.6794054368060001,3.687212115038889
"O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(C(F)(F)F)c2)c[nH]1
",1.9302,0.855798903882,3.9032086254328497
"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
",2.9993,0.756993335958,2.1624940362198863
"COC[C@H]1CN(C(=O)NCC2CC[NH+](CCC(C)C)CC2)CCO1
",0.3842,0.718916221927,4.151775693913902
"Cc1ccc(NC(=O)Cn2nc3n(C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n3c2=O)cc1
",2.35752,0.447396255147,2.493301453354705
"CC(=O)N1CCc2nc([C@H]3CCCN3C(=O)[C@H]3CC(=O)N(C4CC4)C3)ncc2C1
",1.0556,0.771446793888,3.5132196794632713
"C[C@H](C(=O)N(C)[C@@H](C)Cc1cccs1)/C(N)=N/O
",1.52,0.371487058329,3.5017737017576014
"COc1ccc(CNC(=O)N[C@H](C)c2ccc(C)c(F)c2)cc1NC(C)=O
",3.66152,0.703582553132,2.4712130244413704
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NC[C@@H]1COc2ccccc2O1
",2.9024,0.900457063926,3.3789800494279363
"COC(=O)Cn1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)n1
",1.6494,0.8374046368770001,2.31927028026368
"COC(=O)CCSc1ccc([N+](=O)[O-])c(-c2ccccc2)n1
",3.312,0.345360416928,2.308864300114795
"NC(=O)[C@@H]1CCCN(C(=O)CN2CCc3c(F)ccc(F)c3C2)C1
",1.0468,0.90864828539,2.8727592962641424
"COc1ccc(C2=C[C@@H]([C@@H]3NN[C@H](SCC(=O)Nc4nccs4)N3N)N=N2)cc1
",1.5921,0.489929410589,4.430882052370931
"NC(=O)NC1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
",2.4682,0.8733858373479999,3.025164946724937
"CC[NH2+]Cc1cccc(C[NH+]2CC[C@H]3CC[C@@H](C2)N3C)c1
",0.0213,0.8069725915000001,5.9482216887301425
"Cc1cc2oc(=O)cc(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2cc1Cl
",2.79902,0.697798009051,3.2968680197800806
"N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@@H]1c1ccccc1
",3.39718,0.836045770464,2.6091264065368645
"CCC[C@@H]1C[C@H]1NC(=O)CS(=O)(=O)c1ccc(Cl)cc1
",2.4185,0.876601516114,2.9991488613669137
"CC[NH+]1CCN(CCCC[NH2+][C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
",0.7652,0.675638480093,6.164716172826759
"C[C@@H]1C[C@H]([NH+]2CCNC(=O)C2)CC(C)(C)C1
",0.2159,0.6735821235449999,5.257103568236
"O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
",4.5818,0.327762108117,2.299960229099373
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])C[C@@H](c2ccccc2)C(C)C)s1
",3.03734,0.575285638156,3.5171053423649994
"Cc1cc(C)n(-c2ccccc2NC(=O)CCNC(=O)c2ccsc2)n1
",3.30924,0.688457709249,2.2027072441414153
"CCN(CC)C(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2F)cc1Cl
",4.66362,0.679602066322,3.091017401551573
"CC(=O)c1ccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
",2.0321,0.3745750848210001,2.00634488075694
"CC(C)NC(=O)C[NH+](C)C1CCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)CC1
",0.925,0.6287266753399999,3.979527078892105
"CCc1cnc(CCNC(=O)C(=O)Nc2ccc3[nH]ncc3c2)s1
",1.8792,0.619779466723,2.5573853123512222
"Cc1ccc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)n1C
",0.69392,0.8624107721600001,4.21318534777721
"Cc1ccc(/C=N/C(=O)c2ccccc2)cc1
",3.25432,0.706756833861,1.8582468016207765
"CC(C)[C@@H](CNC(=O)CSc1nccs1)c1ccccc1
",3.7912,0.765464044478,2.7177343836592205
"COCC[C@@H](C)[NH2+][C@H]1CCOC2(CCCC2)C1
",1.4666,0.7999481690729999,4.9464395847265425
"Cc1nnc(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)s1
",3.64042,0.652316419371,2.3550089284843345
"C/C(=N\NC(=O)c1ccccc1-n1cccc1)c1cc(O)cc(O)c1
",3.0425,0.5000684788399999,2.4352050823304894
"Nc1cccc(Cl)c1N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
",3.9376,0.6302180325010001,2.161189697715105
"O=C(c1ccccc1I)N1CCOC[C@H]1C1CC1
",2.5422,0.760426999654,2.8007302616171557
"C[C@H](NC(=O)NCc1ccc(F)cc1)[C@H](O)c1ccc(Cl)cc1
",3.4004,0.7677379148000001,2.6256999718164438
"CC[C@H](NC(=O)NCc1ccc(N(C)C)cc1C)c1ccncc1
",3.4065199999999995,0.8379864532960001,2.6801778955752784
"COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(C)=O)cc1
",2.7191,0.4678883339,2.0768064125405843
"[NH3+]CC[C@@H](C(=O)[O-])c1ccc(F)cc1
",-0.7088,0.72312938994,3.805919284141861
"C[NH2+][C@]1(C(N)=O)CC[C@@H](Sc2ncnc3nc[nH]c23)C1
",-0.5852,0.6792226516750001,4.721656156177367
"Cc1cccc(C[NH+]2CCC[C@](Cc3ccccc3-c3cncnc3)(C(=O)N(C)C)C2)c1
",2.94802,0.649475171711,4.135606222175001
"CC1CC[NH+](C[C@@H](O)Cn2ccnc2-c2ccncc2)CC1
",0.6208,0.86690955066,4.1382980627215
"O=C(c1c[nH]c2ccccc12)[C@@H](NCc1cccs1)c1ccccc1
",4.9432,0.464927670843,2.6195557623974555
"O=C(CCc1csc2nc(-c3ccccc3)cn12)Nc1ccc(Cl)cc1
",5.2875,0.492362910895,2.114325845738964
"C#CCCOc1ccc(C[NH2+]C(C)(C)c2ncc(C)s2)cc1
",2.85232,0.6255605728729999,3.4804342753009014
"C[C@H]1CN(C)c2ccccc2CN1C(=O)c1cc[nH]n1
",1.8904,0.8659997288979999,3.3028382995091765
"C[C@H](Cc1ccco1)NCc1cc(C(=O)[O-])cs1
",1.4254,0.86557352607,3.3755981349203217
"COc1cccc([C@H]2[NH2+]CCC(=O)[C@H]2C)c1
",0.9086,0.8168032360780001,4.08875021265248
"ClCC/C=C/Cc1csc2ccccc12
",4.6289,0.512741974029,2.6339411607619585
"COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)/C=C/c1ccccc1Cl
",4.9678,0.387322074409,2.5130709235373754
"Cc1nccn1-c1cncc(N2CCN(c3cc[nH+]cc3Cl)CC2)n1
",1.76482,0.720510610768,3.4190767367035115
"Cc1cnccc1CCN[C@H](C)c1ccc(C)c([N+](=O)[O-])c1
",3.49994,0.639788531323,2.716116970350757
"ClC[C@@H]1CCCO[C@H]1Cc1ccccc1
",3.2631,0.7047854361239999,2.9746426183458268
"Cc1cccc(N2CCN(C(=O)CCC3CCCC3)CC2)c1C
",3.92244,0.8125629578820001,1.9694782345122963
"C[NH+](C)Cc1cccc(CNC(=O)C2(C#N)CCCC2)c1
",1.03128,0.8609921009899999,3.283691078059288
"[NH3+]CC1(c2cc(Cl)ccc2Cl)OCCCO1
",1.825,0.890297427515,3.3000223215021784
"[NH3+][C@@H]1CC[C@@H](NC(=O)C2CCS(=O)(=O)CC2)C1
",-0.9096,0.7067671346150001,3.9469853731545252
"O=C1CCc2cc(C(=O)N(CCC(F)(F)F)C3CCCCC3)ccc2N1
",4.2986,0.825988015274,2.498834336671248
"CCn1c(CSc2ncnc3nc[nH]c23)nc2c(F)cccc21
",3.1539,0.453726972226,2.7095193366936954
"O=C(NCc1ccccc1CO)c1c[nH]c2nccc(Cl)c12
",2.6386,0.6899775159980001,2.3603321483955484
"COc1cc(/C=C2\SC(=N)N(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1O
",2.10387,0.669815638367,2.4330889556010167
"CCC[NH2+][C@H](CC)[C@@H]1CCCS(=O)(=O)C1
",0.5632,0.770200200291,4.710146788565852
"Cc1ccc(NC(=O)N[C@H](C)c2nc(Cc3ccccc3)no2)c(F)c1
",3.99062,0.700450266497,2.597860003210462
"C/C(=N/Nc1nc(SCc2ccccn2)n[nH]1)c1cccnc1
",2.7231,0.409193105356,2.6136915829285847
"Cc1ccc(-c2cc(C(=O)NC[C@H](C)N3CC[NH+](C)CC3)no2)cc1C
",0.90704,0.8475229531,3.740614119919375
"O=C(Nc1nc2c(F)cccc2s1)c1ccccc1[N+](=O)[O-]
",3.5959,0.5758151476560001,2.0242789403133066
"CCOCC[C@H]1CCC[C@]1(O)C[NH3+]
",0.1861,0.6202170185760001,4.350292256543743
"COc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1OC
",3.1921,0.882145747908,1.8221344790686496
"COCCc1nc(C)c([C@@H](C)OC(=O)c2cccc(F)c2F)s1
",3.83662,0.725817971989,3.040431854882203
"C1C[NH2+][C@@H](Cc2nc([C@@H]3C[NH+]4CCN3CC4)no2)C1
",-2.4069,0.676481590287,6.5746527420194525
"COc1cccc(C(=O)N[C@H](C)c2cc(C)sc2C)n1
",3.2595400000000003,0.92460548268,2.7167447404366705
"COc1ccc(Cc2noc([C@H]3CC[NH2+][C@H]3C)n2)cc1
",1.1082,0.918601996494,3.8763462860112363
"COC(=O)/C=C/C[C@@](C#N)(c1ccccc1)c1ccccc1C#N
",3.48726,0.611085255001,3.0946747889365254
"COCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(NC3CCN(C(C)=O)CC3)cc12
",1.3676,0.6896481215029999,2.663563004007885
"CCCn1ncc(C(=O)NCc2cc(F)c(F)cc2F)c1C
",2.94882,0.85508538682,2.265401818725218
"CCc1noc(C)c1C(=O)OCc1nc2ccccc2s1
",3.51212,0.6741966403090001,2.302843620432169
"CN(CC1CCCC1)C(=O)C(=O)Nc1ccc2ccn(C)c2c1
",2.7654,0.8809639248000001,2.424725571790402
"CCOc1cccc(CC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.4747,0.830374147555,2.910140825496049
"Cc1cc(NC(=O)NNc2ccccc2F)ccc1-n1cnnn1
",2.25842,0.640145587811,2.3137251116823254
"CC(=O)CC(=O)N[C@H](CO)C(C)C
",0.0986,0.615844833242,2.781860303445667
"Cc1cccc(C[C@@H]([NH2+]C[C@H]2CCCS2(=O)=O)C2CC2)c1
",1.45672,0.8734208139380001,4.28665375408573
"N#Cc1ncn(CC(=O)NN=C(c2ccccc2)c2ccccc2)n1
",1.71858,0.573315152388,2.378158928484334
"Cc1cccc(O[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)c1
",0.38682,0.864806641425,4.278362287940341
"CCCCNC(=O)C(=O)Nc1cc(C(=O)OC)ccc1Cl
",1.9814,0.497091872903,1.8508079929018049
"CCOCC[NH2+][C@@H](C)c1cnc(C)s1
",1.11242,0.7314750172560001,4.367764721700253
"NC(=O)c1ccc(Nc2ccc(C(=O)[O-])c(Cl)c2)nn1
",0.336,0.8563278567370001,2.7019004107760534
"C[C@H](NC(=O)c1ccccc1-n1cnnn1)C(=O)N1CCCC[C@H]1C
",1.1816,0.911686260744,3.0254258445533795
"O=C(Cl)c1cccc(-c2nc3ccccc3s2)c1
",4.3423,0.622949104409,1.9398453076487208
"CCOC(=O)c1cccc(NC(=O)N[C@@H](C)CSC)c1
",2.7363,0.7880702312090001,2.4880918733038038
"O=C(Nc1ccccc1N1CCCC1=O)[C@@H]1CC=CCC1
",3.1082,0.8559386336239999,2.6648939801283245
"COc1ccccc1-c1cnc(CNc2cc(CO)ccc2Cl)o1
",4.1080000000000005,0.6775248334,2.2203498608462056
"C[C@H](C(=O)N1CCC[C@H](n2cccn2)C1)n1c(=O)oc2ccccc21
",2.2157,0.734665812649,3.2936325888654063
"O=c1ccc([N+](=O)[O-])cn1C[C@H](O)CO[C@H]1CCCc2ccccc21
",2.2116,0.642052990368,3.2333482714222854
"Cn1cc[nH+]c1CN(C(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1
",1.9993,0.769054036507,3.2377465372807084
"Nc1cccnc1SCc1cn2ccccc2n1
",2.6038,0.72973638419,2.4233939455855293
"CCOC(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1Cl
",1.5936,0.846681401669,2.583978503607069
"CCc1ccc(NC(=O)C(=O)N[C@H](C)[C@H]2CCCO2)cc1[N+](=O)[O-]
",1.7794,0.487456761501,3.1224685273081523
"CN[C@](C)(C#N)CCCN1C[C@H]2CCC[NH+]2C[C@@H]1C
",0.01968,0.757329585864,5.370959225290209
"Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1
",3.96216,0.527516534009,2.5575953255056554
"O=C(Nc1cnn(-c2ccccc2F)c1)N1CCSCC1
",2.5921,0.925175178815,2.352773759145915
"CC(=O)N1CCCN(C(=O)NCc2ccccc2C)CC1
",1.75882,0.908397272805,1.8694355369901885
"CCC[C@H](NC(N)=O)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",1.586,0.8272503593989999,2.7387360273385983
"O=C(Nc1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.7614,0.703294322377,2.4320460801812156
"CC/[NH+]=C(\N[C@H]1CCN(c2ccc(F)cc2F)C1)N[C@@H]1C[C@@H]1C
",0.5876,0.57170145672,4.111270674427935
"CC(=O)N(C)c1ccc(NC(=O)NCCn2cccc2)cc1
",2.2925,0.8910168331380001,2.2398769552016446
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O[C@@H](C)Cn1cccn1
",2.3508,0.784050232221,3.295831478356197
"CN(C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccn1)C1CCCCC1
",1.5632,0.8884126321100001,2.8981004609421546
"C[C@@H](NC(=O)Cn1ccnc1)c1ccc(-n2cccn2)cc1
",1.9462,0.7865688989290001,2.6829418127215003
"Cc1n[nH]c(C)c1CCNC(=O)[C@@H]1COc2ccccc2C1
",1.93654,0.911584527499,2.799219834699521
"CC[C@@H]1CCCC[C@H]1NC(=O)CNC(=O)c1ccoc1C
",2.40282,0.8753322095,2.979809164776734
"CC(C)(C)c1ccc(=O)n(C[NH+](CCC(F)(F)F)C2CCC2)n1
",1.8881,0.899911331039,4.19169278084149
"C[C@H](CNC(=O)[C@H](C)N1CCO[C@H](c2ccccc2F)C1)c1ccccc1
",3.5074,0.826917928654,3.1216911446357782
"CO[C@H](C[NH2+][C@H](C)CC(F)(F)F)c1ccccc1Cl
",2.9318,0.850352605917,4.080170680828666
"CCOC(=O)N1CCN([C@H](C)C(=O)Nc2nc(-c3ccc(C)cc3)cs2)CC1
",3.21962,0.8183798999940001,2.520588707110745
"N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
",0.8421799999999999,0.818148432137,3.6121824065368666
"CC[C@@H]([NH3+])c1ccn(Cc2ncc(C)c(OC)c2C)c1
",2.2498400000000003,0.910951464204,3.808201803373733
"Cc1ccc(NCC(=O)NNC(=O)c2cc(C3CC3)[nH]n2)cc1
",1.46862,0.634399893574,2.2886583528554905
"O=C(Cn1ccccc1=O)NCCCc1nnc2n1CCCCC2
",0.9152,0.810964956326,2.393246210583426
"O=C(Nc1cccnc1)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1
",1.4613,0.86590916153,3.0707618547096693
"Cc1cc2cc3c(cc2nc1SCC(=O)N1[C@@H](C)CCC[C@H]1C)OCO3
",4.1535199999999985,0.7283893070980001,3.3103223286389114
"COC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2OC)cn1C
",1.6297,0.799089114176,2.1450462951142786
"c1ccc2c(c1)OC[C@@H]2CN1CC[NH2+]C2(CCCCC2)C1
",1.7445,0.904408994774,4.460212399633526
"OC[C@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
",-0.3038,0.6779147333419999,3.681182447351168
"CCc1nn(C)cc1CNC(=O)N[C@@H](CO)c1ccco1
",1.1083,0.7530446916590001,3.1798723758365353
"O=C1c2ccccc2C(=O)N1Cc1coc(-c2ccccc2)n1
",3.1378,0.687956043519,1.993125536464076
"CCCNC(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1cccc(Cl)c1
",2.5071,0.8850913813050001,3.1805292019276497
"C[C@@H]([NH2+]Cc1ccc(C(N)=O)o1)c1nc2ccccc2n1C
",1.0898,0.748353191249,3.630847271778572
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CC[C@H](C)[C@@H](O)C1)C2=O
",1.6005200000000002,0.849216963031,3.0060893614406563
"Cc1ccc(C)c(NC(=O)OC2CCCCC2)c1
",4.18464,0.8174071676360001,1.848306828706848
"Cc1csc(Sc2ccc(NC(=O)N3CCCC3)cc2)n1
",4.23042,0.8836513512049999,2.1441054111005187
"Cc1ocnc1CNC(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",1.16222,0.7890346336499999,4.633110189956512
"Cc1cc(Br)cnc1Nn1c(C)ccc1C
",3.44606,0.8935001948019999,2.779647776047632
"CCc1cc(CN/C(N[C@@H]2CCCN(C(=O)OC)C2)=[NH+]\C)on1
",-0.7866,0.519397042099,3.7584137314671566
"CCCN1C(=O)N=C(N)[C@H]1c1ccc(O)c(OC)c1
",1.6447,0.871290676489,3.1122638487634022
"NS(=O)(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",1.3444,0.842618623094,3.4973113960677815
"O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)N1CCN(Cc2ccncc2)CC1
",1.2888,0.82933088133,3.9843012930882207
"CC(C)(C#N)/[N+]([O-])=C/C=[N+](/[O-])C(C)(C)C#N
",0.7529600000000001,0.309304032768,4.486321552271409
"C[C@H](OC(=O)[C@@H](C)OCC1CC1)c1cccc(C#N)c1
",2.97758,0.740166377369,3.1221001900382443
"CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)on1
",4.3578,0.589757349079,2.6541933707449044
"COc1ccc2oc(C(=O)N[C@H](C)CCc3ccccc3)c(C)c2c1
",4.50092,0.6888727354719999,2.4128606992953507
"Cn1ccc2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)ccc21
",2.4446,0.677866420693,2.606076510901918
"CCc1cc(CNC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)on1
",2.4822,0.922123248196,3.243309119056533
"Cc1cc(C)c(/C=C/C(=O)NNC(=O)[C@@H]2CCCO2)cc1C
",1.95146,0.6659799624930001,2.8789318505525205
"CCCCCCC(=O)N[C@@H](C)C(=O)[O-]
",0.2114,0.612037799597,2.88195371898156
"CC(C)(CNC(=O)C(=O)Nc1nnc(-c2ccsc2)s1)c1ccccc1
",3.2991,0.647734781936,2.471034479068651
"O=C1N=C(S)N(C2CC2)C(=O)C1/C=N/CCc1ccccc1
",1.7331,0.514813340516,3.5051710931185225
"Cc1cc(Br)c(O)c(C(=O)N2CCC[C@@H]3CCC[C@@H]32)c1
",3.86782,0.817399346638,3.005669950278003
"CC(C)NC(=O)CN1CCN(Cc2ncc(Cl)n2C)CC1
",0.7157,0.885008558726,2.3229205435090936
"CC1CC[NH+]([C@H]2CC[C@@H](O)C2)CC1
",0.2146,0.613127358131,5.21896190311339
"CC(C)(C)C(=O)Nc1ccc(C=O)nc1Cl
",2.5321,0.637360800159,2.5662605632604194
"C[NH+](C)Cc1cccc(CNC(=O)c2cccc(Cl)c2)c1
",1.9145,0.8743427165950001,2.636596945073629
"CCc1[nH]c(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)c(C)c1C(=O)OC
",2.99966,0.7402570813220001,2.3994752369703547
"O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1CCn1ccnc1
",-1.151,0.7858227857269999,5.225639019458306
"C[C@@H](C(=O)OC[C@@H](C#N)Cc1cccs1)c1cccs1
",3.83878,0.738010169339,3.605430245246193
"CCN(Cc1ccccn1)C(=O)Nc1ccc(NC(=O)C(C)C)cc1
",3.7301,0.817214985182,1.996598488923896
"CC1=C(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)[C@@H](C)ON1
",4.2667,0.57953495409,3.465344089659117
"CCN(C(=O)/C=C/C1CC1)c1cccc(F)c1
",3.1448,0.721522136955,2.4322809844592146
"CC[C@@H](C)[C@H]1CN(CCSc2ccccc2)[C@H](C)C[NH2+]1
",2.4609,0.812560903404,4.264062827918415
"C[C@H]1CCC[C@@H](C(=O)c2ncc[nH]2)C1
",2.4187,0.731300762055,3.4248792460732087
"C[C@H]([NH2+]Cc1ccc(C2CC2)cc1)c1ccccc1Br
",4.1511,0.814862905112,3.3156350606427814
"CCS[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(N2CCCC2)nc1
",2.8008,0.768333472457,3.2424226113831933
"O=c1cccnn1CCC1OCCCO1
",0.3964,0.7398599657780001,2.5717215803423787
"C[C@@H](SC1=NC=NC2=NC=N[C@@H]21)C(=O)NCCc1ccc(Cl)cc1
",2.3698,0.873980070386,3.7856889894547017
"Nc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2F)cc1[N+](=O)[O-]
",3.3636,0.5081594271190001,3.3471554301984914
"C[C@H](CCOc1ccccc1)C(=O)NNc1ccc(F)cc1F
",3.5131,0.750113646893,2.5386762166742582
"CCn1cc(C(=O)OCC(=O)N(C)[C@@H]2CCCc3ccccc32)cn1
",2.5958,0.7822204303679999,2.8231339387319707
"COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@H](C)c4cccnc4)co3)cc2c1
",4.6436,0.416505525104,2.9181640778925413
"Cc1ccc(NC(=O)C(=O)NCC[C@H](O)C(C)C)cc1Cl
",2.11012,0.7315159503409999,2.5516387243185608
"CC(C)[C@H](CCO)NC(=O)Nc1cnc(-c2ccccc2)s1
",3.3386,0.7502431449150001,2.9473385869150484
"Cc1nsc(N)c1-c1nc2cnccc2n1C1CC1
",2.78032,0.773139312581,2.94578227685785
"COc1ccc([C@H](NC(=O)Nc2cccc(F)c2C)C2CCOCC2)cc1
",4.4321199999999985,0.781049639876,2.6486488129771595
"CC1CCC(Oc2cc(CNC(=O)CCS(C)(=O)=O)ccn2)CC1
",2.09,0.8136185637279999,2.435553355080719
"O=C(C1CCCC1)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
",3.7503,0.782411420974,2.2289528438079635
"CCC(CC)([NH2+]Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-]
",0.6203,0.599936716686,3.7699718186135
"C[C@H]1CCc2c(sc3nc4ccc(Cl)nn4c(=O)c23)C1
",3.0824,0.633231875024,3.1294747367561406
"CCN(C(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1)[C@@H](C)CS(=O)(=O)CC
",1.9428,0.7160706492610001,3.4165945119423284
"COc1ccc(C[NH2+]CCNc2ccc(C)cc2)cc1
",2.17912,0.759913456302,2.6864189784153094
"Cc1cccc(NC(=O)CSCC(=O)N[C@@H](C)c2ccc(Br)cc2)c1
",4.30662,0.6718654196439999,2.3583233180850134
"COc1ccc2nc(N(Cc3ccco3)C(=O)c3cccc(F)c3)sc2c1
",4.884,0.472081177978,2.1901946008912763
"Cc1cc(C)cc(C(=O)NCC(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(F)c3)CC2)c1
",2.34374,0.723401980228,2.5645657640499517
"O=C1CCC(=O)N1CCN1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
",-0.9627,0.427704219867,3.763463573220787
"NC(=O)CN(C1CCCC1)S(=O)(=O)c1cnc(Cl)c(Cl)c1
",1.807,0.823800282114,2.5016913937115213
"CC(C)(C)CC(=O)NCC(=O)N1CC=C(c2ccccc2Cl)CC1
",3.5081,0.8842314873620001,2.38340063615785
"C/C=C/CC[NH2+][C@H]1CC[NH+](Cc2ccccc2)[C@H](C)C1
",1.152,0.580879822663,5.335844218397263
"CS(=O)(=O)N1CCCN(c2ncccn2)CC1
",-0.0517,0.7639750483069999,2.0942483126097877
"CC[C@@](C)(CCO)NC(=O)N[C@@H](C)c1ccc(Cl)s1
",3.3128,0.741467596094,3.4853589161227827
"COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O
",3.5850800000000005,0.6750968388899999,4.379340678174475
"CC(C)Cc1nc(OCC(=O)N2CCCCC2)c(C#N)c2c1CCCC2
",3.4218800000000003,0.794952037501,2.575614104848276
"CC[NH2+]CC/C=C/[C@H]1CCc2cccnc21
",1.641,0.594476086284,4.402246963616299
"Nc1ccc(-c2cc(O)ccc2Cl)c(C(=O)[O-])n1
",1.0533,0.855165389054,2.7656016112352417
"O=C(NCc1nnc2n1CCCCC2)Nc1cccc(Br)c1
",3.0887,0.8684833030689999,2.2041110975713725
"CNC(=O)Cc1ccc(NC(=O)/C=C/C2CC2)cc1
",1.8798,0.797210362649,2.138396693887362
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@H]1CCCN1C(=O)c1ccco1
",3.48632,0.7475719618250001,2.8086923463668465
"CCCCS[C@@H](C)C(=O)NCc1nc2ccccc2n1C
",3.1113,0.789313909884,2.6367487774010723
"O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1CC[C@@H]1CCCO1
",-0.4786,0.7776869711859999,5.276957108391381
"Cc1cccc(N/C([O-])=C(\C#N)C(=O)CCCc2ccc(C)s2)c1
",3.46432,0.46573441513,2.9221340669062066
"CCc1cc2oc(=O)cc(CN[C@@](C)(C(=O)OC)C3CC3)c2cc1Cl
",3.4401,0.615425794322,3.1789724066435125
"COc1ccccc1[C@@H]1CCC[NH+]1Cc1csc(-c2ccc(C(N)=O)cc2)n1
",2.8376,0.670725027623,3.8723138973514266
"Cc1ccc2oc(-c3nnc(SCC(=O)[O-])n3N)cc2c1
",0.55552,0.56411881883,2.8698905565469026
"COc1ccc(O)c(C(=O)OCC(=O)Nc2c(F)cccc2F)c1
",2.4745,0.818339539806,1.938343293500509
"CC[C@H](C)C[NH+](CC)C[C@@H]1C(=O)C(C)(C)OC1(C)C
",1.71,0.8026346501530001,5.161056969193688
"COC(=O)c1ccc(C)c(NC(=O)CCn2c(=O)cc(C(F)(F)F)c3cn(C)nc32)c1
",2.8776200000000003,0.616102621279,2.602066340965034
"CCn1nc(C)c(CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1C
",0.38464,0.7526351010619999,4.0877304791062885
"Cc1ccc(C)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(C)c(C)c4)c32)c1
",4.52856,0.663268076721,3.057378071203323
"C[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1csc(-c2ncccn2)n1
",2.4502,0.833887796157,2.900201609175109
"Cc1cccc(C2(C(=O)NC[C@H]3CCCN(c4ncccn4)C3)CCCC2)c1
",3.62962,0.840772986946,2.9042841615482513
"C[C@H](N[C@H](C)c1ccc(F)cc1Br)C(=O)N1CCOCC1
",2.4861,0.897460329188,2.9402950659591305
"C[C@H](C(=O)NN)[C@H](C)n1c(CC#N)nc2ccccc21
",1.28938,0.502876317315,3.495820469758522
"O=C([C@@H](F)C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
",2.3747,0.7837993503990001,2.71276531483331
"CC(C)N1CCCC[C@@](C)(C2CC[NH2+]CC2)C1=O
",1.3869999999999998,0.801494806514,4.355292035372813
"CNC(=O)c1cccc(NC(=O)c2n[nH]c(C3CC3)n2)c1
",1.294,0.7967683210709999,2.3260840376420795
"O=C([O-])c1ccc(Cc2nc3ccccc3s2)cc1
",2.2506,0.7334413568479999,2.2944548176503923
"Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(O)cc3)c([O-])c2n1
",3.33802,0.576042490114,3.9712935297988
"N#Cc1ccc(Sc2ccccc2Cl)nc1
",3.75788,0.7859769422239999,2.182792622505524
"O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCc1cccnc1
",2.2131,0.7376848178859999,2.2483705840622883
"Cc1cc(NC(=O)Nc2ccc(F)cc2F)c2c(c1)=C(c1ccccc1)[C@H](C(=O)N1CCOCC1)[NH+]=2
",1.05742,0.517427900642,3.5438839294491284
"COc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2ccc(F)c(C#N)c2)cc1
",3.00818,0.836780158081,2.67936020684645
"C[NH+](Cc1ccccc1)Cc1cc(C(=O)NCc2cnn3cccnc23)no1
",0.8622,0.506449387265,3.750081534906599
"Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)s1
",3.99752,0.722546972149,2.6861037142291733
"Cc1cccc(C2(CNC(=O)CCn3ccccc3=O)CCCCC2)c1
",3.56512,0.843118878787,2.3580928740790448
"C[C@H]1CC[C@@](C[NH3+])([C@H](O)c2csc3ccccc23)C1
",2.983,0.8804083511759999,4.221862777670927
"Cc1ccc(CNC(=O)NCc2cccc(Cn3ccnc3C)c2)c(C)c1
",3.85606,0.6772997881749999,2.147894393406453
"Cc1noc(C)c1C[NH+]1CCC(C[NH+](C)Cc2ccccc2)CC1
",0.80124,0.835621961404,4.743523834775598
"Cc1nc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)co1
",1.02282,0.925442015653,3.5754708587676047
"Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccccc1I
",4.04852,0.567819349745,1.833782625787009
"C[C@H](CNC(=O)C[C@H]1OC(=O)c2ccccc21)N1CCc2ccccc21
",2.8556,0.83648096673,3.125365380613963
"c1ccc(Oc2ncccc2-c2noc(COC[C@H]3CCCO3)n2)cc1
",3.6195,0.625144571838,2.796615400619705
"COC(=O)c1ccc(C[N+]2(C)CCc3[nH]c4ccccc4c3C2)o1
",3.2504,0.584346873103,3.3902208247421535
"CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)c1ncccc1C(F)(F)F
",3.6715,0.885545011415,3.42907217443026
"CCOc1ccc([C@H](C)NC(=O)N(C)Cc2ccc(F)cc2)cc1
",4.127,0.832250640653,2.268277551143589
"O=C([O-])[C@@H]1CC(=O)N(CCO)C1
",-2.4229,0.5431022011559999,3.470415786173352
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1cscn1
",0.7438,0.904527174135,4.620952971712913
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1
",2.69372,0.728324624904,3.310167521864773
"C[C@@H](CNC(=O)N(C)C[C@H]1CC[NH+](C)C1)c1nc(-c2ccccc2)no1
",1.0161,0.8196052240620001,4.253772429639176
"C[C@H](C(=O)NCC1CCN(c2cc[nH+]cc2)CC1)c1ccc2ccccc2c1
",3.7902,0.716280549093,3.4047922290904644
"C=CCn1nnnc1S[C@H](C)c1cccc(C)c1
",3.02082,0.605401316078,2.882216234467835
"Cc1cccc2[nH]c(C3CCN(C(=O)CCc4csc(N)n4)CC3)nc12
",3.2488200000000003,0.7269240111990001,2.544617181771354
"COc1cc([C@H]([NH3+])c2cc(C)sc2C)ccc1C
",3.01326,0.897073481799,3.2940434576648063
"COC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1[nH+]cccc1C)C(F)(F)F
",2.22172,0.470392445491,3.7026968936635978
"C[C@H](NC(=O)C1CCCC1)c1ccc(NC(=O)NC2CC2)cc1
",3.3379,0.7654117626479999,2.2982089977393456
"CN(Cc1ccc(Cl)cc1)c1[nH]c2ccc(N)cc2[nH+]1
",2.854,0.722509759185,3.2399109370918424
"Cc1cccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
",4.70622,0.801120479131,2.033961049494448
"O=C(COc1ccc(Br)cc1Cl)NNC(=O)c1ccc(Br)o1
",3.298,0.685938677942,2.17969132692194
"COC(C)(C)C[C@@H](C)NC(=O)N1CCN(C(=O)C2CCCCC2)CC1
",2.6241,0.823761686273,2.819174373985634
"C[C@H](Cc1ccc(F)cc1)[NH+]1CC[C@]2(CCc3ccccc3C(=O)N2)C1
",2.1603,0.8740961433050001,4.634440240683276
"C#CCCN1CCN(C(=O)c2c(C)oc(C)c2C)CC1
",1.98596,0.7951094555439999,2.472598033153675
"CN(C(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21)C1CCCCC1
",3.5006,0.812143960521,2.4227275663867385
"c1ccc(C[NH+]2CCC[C@@H](NCc3nnc(-c4ccccc4)s3)C2)cc1
",2.5422,0.704161500867,3.8625405758802347
"C[C@H]1CCCC[NH+]1CCNC(=O)c1cccnc1OCC(F)F
",0.9126,0.7940892875,4.312311687792775
"C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2ccccc2)CC1
",1.8413,0.850161454843,2.422597858668313
"CN(C)C(=O)COc1ccc(NC(=O)Cc2c(F)cccc2F)cc1
",2.613,0.8704418304170001,1.9538224736348369
"CCN[C@](CN1CC[NH+]2CCC[C@@H]2C1)(C(=O)OC)C1CC1
",-0.7194,0.663506075412,5.029731900471669
"O=C(Nc1ccccc1-n1ccnc1)c1cnns1
",1.9761,0.7944078720190001,2.4684621303377043
"Cc1cc([C@@H]2CN(Cc3c(C)nn(CCO)c3C)CCO2)ccc1F
",2.51326,0.901718870422,2.96397584555754
"O=C(NCCC(=O)N1CCCC1)N[C@H]1CCO[C@@H]1c1ccccc1
",1.8283,0.870489348863,2.9839664094260354
"CC(=O)c1ccc(NC(=O)NCc2ccoc2C)cc1C
",3.4207400000000003,0.828585910564,2.2002006496098883
"CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
",2.7834,0.7406453248739999,3.0968361606806316
"C[C@@H](CCc1cccn1C)NC(=O)c1ccc(Nc2cc[nH+]cc2)cc1
",3.3339,0.674695838891,3.5140371757676343
"Cc1cccn2cc(CC(=O)N3C[C@H](C)Sc4ccccc43)nc12
",3.71262,0.6951598698710001,3.0445806909628885
"COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1OC
",4.114,0.8178553617659999,1.7892257033983032
"COc1ccc([C@@H](NC(=O)N2CCOCC2)C2CC2)cc1
",2.1881,0.927317474658,2.4823266913515294
"Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1=NCCS1
",2.083,0.923984816295,3.0113028512014006
"C[C@H]1CN(CCCNC(=O)[C@@H]2CCC(=O)N2)C[C@H](C)O1
",-0.1195,0.7117676411020001,3.316431277889496
"Cc1cc(=O)c(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)c[nH]1
",2.73582,0.8891967705,3.518940993647784
"COCc1cc(NC(=O)NCCCC2CCCCC2)ncn1
",3.105,0.7492918713510001,2.3509365783406033
"CN1C[C@@H](C(=O)NCc2[nH+]ccn2CCc2ccccc2)CC1=O
",0.6394,0.8612885735060001,3.602484369892654
"CC(=O)N1CC[C@@H]([NH2+][C@@H]2CCOc3cc4c(cc32)OCO4)C1
",0.4231,0.8784489299959999,4.211367690644751
"CC(C)N(C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-])C(C)C
",1.1881,0.7661262025390001,3.639100174752691
"CCOc1ccccc1N1C[C@H](C(=O)NC)CC1=O
",1.1842,0.897184540346,2.398790330844456
"C[C@@H]1C[C@@H](Sc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)C(=O)O1
",3.317,0.74693941145,3.298101819634636
"CCC(CC)NC(=O)C(=O)Nc1ccc(Sc2nccn2C)cc1
",2.8146,0.783595617406,2.3800075456662526
"O=C(Cc1ccon1)N1CCCN(Cc2ccccc2)c2ccccc21
",3.6606,0.703307151694,2.342254264688437
"NS(=O)(=O)c1ccc(CCNC(=O)CCC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2)cc1
",2.0961,0.645854669045,3.6131092220742036
"C[C@@H](C(=O)Nc1ccccc1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
",2.4331,0.8201180960690001,3.4602658249296367
"CC[C@@H](C)[C@H]([NH3+])CN(C)C[C@@H]1CCC[NH+]1CC
",-0.358,0.65225883771,5.885541437342602
"COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc2c1OCCO2
",2.4381,0.8615306851279999,2.8372729888013364
"COC(=O)C1CCN(C(=O)CCc2c(C)c3ccc(O)cc3oc2=O)CC1
",2.15122,0.653763442769,2.3390410387610974
"O=C(C1=NC=C(c2csc(Nc3ccc4c(c3)OCCO4)n2)C1)N1CCCC1
",3.4659,0.837980299102,2.8449769607887063
"O=C1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)ccc2N1
",2.3746,0.8154701853409999,2.7860790211708903
"C[C@H]1CCCN(C(=O)C2(C#N)CCC2)CC1
",2.32888,0.6812869508789999,2.8386865113026563
"CCCN[C@@H](c1cccs1)[C@@](C)(CC)[NH+](C)C
",2.102,0.765752891027,4.276343168643032
"CCOc1cccc(CC(=O)NCCc2ccc[nH]2)c1
",2.3148,0.8135893209199999,2.105267254277379
"Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
",2.92752,0.465262608427,2.302858967125633
"C[C@H]1[C@@H](c2ccc(Br)cc2)OCCN1C1C[C@@H](C)O[C@H](C)C1
",4.1669,0.751898681117,3.867258747805861
"COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nc(-c3cccnc3)no2)c1
",4.0681,0.499782621575,2.159359443878774
"Cn1c(CCNC(=O)[C@H](O)c2ccccc2)nc2c(F)cccc21
",2.1047,0.757094244534,2.6506021645021374
"CC(C)Oc1ccccc1C[NH2+][C@@H](C)c1ccccc1N(C)C
",3.3644,0.832875004357,3.3796762573547316
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1
",0.66742,0.773285385635,3.7958040663418497
"O=C(Nc1nc2ccc(-n3cnnc3)cc2s1)c1cccc(F)c1
",3.2684,0.611350292472,2.312123573220788
"CC(C)Cc1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1
",1.9119,0.694615658896,3.3996261759127204
"CC(=O)c1cc2c(cc1NC(=O)COc1ccc3oc4c(c3c1)CCCC4)OCO2
",4.2604,0.610334482739,2.502140876239517
"Cc1ccc(CNC(=O)NC[C@H](c2ccco2)[NH+](C)C)cn1
",0.66802,0.747418459143,3.623676304036637
"COC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1
",1.0008,0.638832490988,3.890108138140308
"COc1cc(OC)c(/C=C2/C(=O)N(c3ccc(C)cc3)C(=S)N=C2[O-])c(OC)c1
",2.49472,0.554738481949,2.83862530613661
"CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)Cn2c(=O)cnc3ccccc32)cc1
",2.1695,0.509664598951,2.549832949705543
"Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1-n1cccn1
",3.67132,0.725091570896,2.9382041023341263
"COc1ccc(C[NH+]2CCC[C@H]3CCCC[C@H]32)c(OC)c1OC
",2.4499,0.903936416087,4.277444516211152
"[NH3+][C@H]1CCc2c(OC[C@H]3COc4ccccc43)cccc21
",2.4708,0.939057372683,3.6510953825502126
"COc1cccc(CCC(=O)N2C[C@H](C(N)=O)CC[C@@H]2C)c1
",1.7402,0.907126851127,2.7821714501025063
"COc1ccc(CO/N=C(/C)c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-]
",3.5026,0.453461854151,2.187171797155969
"Cn1c(=O)c2c(=O)cc(NNC(=O)CC#N)[nH]c2n(C)c1=O
",-1.71772,0.611169023309,3.164358037760421
"CNC(=O)CSc1nnc(-c2ccoc2C)o1
",1.47612,0.8391892815440001,2.4666348510713263
"COc1ccc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)c(OC)c1
",2.8227,0.70584957609,2.9615554062344067
"Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1
",4.6558199999999985,0.6002625037899999,2.4953469793073757
"Cc1cc(C)cc(C(=O)NCc2cccc(NC(=O)c3cccnc3)c2)c1
",3.88074,0.7025892729979999,1.8776300577421168
"CCc1nc(CNS(=O)(=O)c2ccc(C)c(N(C)C)c2)cs1
",2.55842,0.876649320747,2.4077610494944484
"N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2
",0.93038,0.7575524627519999,3.6923580222348544
"O=C(c1cc(-c2cccnc2)[nH]n1)N1CCC2(CC1)OCCO2
",1.4508,0.916409070185,3.08169035520541
"CCc1nc(CSCC(=O)N[C@@H](C)c2ccc(Cl)cc2)no1
",3.3960000000000004,0.8203774178159999,2.6762621601160426
"O=C(CNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1)Nc1ccc2c(c1)OCCO2
",4.0361,0.427000466996,2.4561441093504968
"CNc1ccc(/C=C2\CSc3ccc(F)cc3C2=O)cc1[N+](=O)[O-]
",4.1476,0.494606484336,2.6050612770095345
"CC[C@H](C)NC(=O)Cn1cccc(C(F)(F)F)c1=O
",1.7818,0.91760796716,2.6501446298284925
"CS(=O)(=O)N1CCC(CNC(=O)Nc2ccc(Cl)cc2)CC1
",2.1331,0.880274761829,1.9686850217517016
"Cc1ccc(-c2nc3nc4c(c(N5CCN(c6cccc[nH+]6)CC5)n3n2)CCC4)cc1
",2.72912,0.515199336809,3.306460894237849
"N#Cc1cccnc1NCc1cc(Br)ccc1F
",3.4669800000000004,0.923937129903,2.1713077336842237
"CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)Nc2ccccc2C)C1
",3.06562,0.472227672825,2.4733406362159016
"Cc1cccn(CC(=O)NCc2cccc(C(=O)NC3CC3)c2)c1=O
",1.36532,0.842962809333,2.037027280132685
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)NCC(=O)NC3CC3)c2C)n1
",0.8332799999999999,0.8109751290100001,2.4195328480768783
"CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(N2CCCCCC2)c1
",3.6525,0.871026514998,2.4619525188029776
"C[C@@H](Sc1cccc(N)c1)C(=O)N1CCCC1
",2.3718,0.661978785747,2.4544831142983767
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@H](C(=O)[O-])C3)C2)cc1
",0.0844,0.700424617209,3.1400310571147387
"CCN(C1CC[NH+](Cc2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O
",1.6733,0.792862488145,3.739397045591109
"CCc1cc2c(n1Cc1ccccc1)CCC[C@@H]2[NH2+]CC1(OC)CCOCC1
",3.2352,0.784773685147,3.9734183078897134
"Cc1c([C@H](C)[NH2+]C[C@@]2(O)CCOC2)cnn1-c1ccc(Cl)cc1Cl
",2.26332,0.849487829005,4.1174709592046135
"Cc1cc(C(=O)Nc2ccccc2C(N)=O)c(C)n1C(C)C
",3.03704,0.899778604052,2.0003775944748927
"C[C@H](CC1CC1)[NH2+][C@H](C)[C@@H](C)O
",0.5077,0.6351112769789999,4.796803286373105
"Cc1cccc(C(C)(C)CNC(=O)CCc2nncn2-c2ccccc2)c1
",3.60232,0.680894165756,2.3560991886112483
"COc1ccc(S(=O)(=O)NCC[NH+]2CCC(c3ccsc3)CC2)cc1C
",1.80592,0.7569531628049999,3.4764673273014988
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)NCC1(c2ccc(F)cc2)CCOCC1
",3.9499,0.804068318298,3.3512973806139623
"O=C(Nc1ccccc1C(=O)[O-])c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
",1.758,0.638128173358,3.1956024186752803
"COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(C(=O)OC)cc2)C1=O
",3.65882,0.437952298043,2.392713383059688
"CC[NH2+][C@@H]1[C@@H](S(=O)(=O)c2ccccc2)CCC1(C)C
",1.6008,0.919772526123,4.055454408639316
"CCOC(=O)C1(c2nc([C@H]3CCCOC3)no2)CC1
",1.5583,0.776850747141,3.2884648349566965
"O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1nc2ccccc2s1
",3.4614,0.401633630926,2.506445861653784
"CC[C@@H]1CCCCN1C(=O)[C@@H](C)[NH+](C)CC1CC[NH+](CCO)CC1
",-1.0321,0.5829018174580001,5.432361563509563
"C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C
",3.4407,0.571055563955,4.8735993470702645
"Cc1[nH]c(=O)c(C(=O)OCC(=O)N2CCCCCC2)cc1-c1ccccc1
",2.90972,0.834677290169,2.1466392485513084
"Cn1c(=O)n(CCC(=O)NCCOc2cccc3c2OC(C)(C)C3)c2ccccc21
",2.6388,0.6069942426899999,2.4687705033264247
"CC[NH+](CC)[C@@H]1CCN(c2nc3ccccn3c2[N+](=O)[O-])C1
",0.7459,0.6645902069990001,4.179762408254998
"Cc1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1C
",3.78684,0.7756474077750001,2.2406927006431805
"COc1ccccc1-c1nnc(C[NH+]2C[C@H](C)CC[C@H]2C)o1
",1.9485,0.942997164957,4.24677345506943
"COc1ccc(NC(=O)CS/C(C(C)=O)=C(\C)[O-])cc1
",1.5477,0.641772440869,2.570826051801694
"CCCN(CCC[NH3+])C(=O)Cc1c(F)cccc1F
",1.3779,0.808448867587,2.830671428731618
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(Cc1ccccc1)[C@H](C)c1ccccn1
",4.39014,0.636840667266,3.295722855481904
"COc1ccccc1Oc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N
",5.2755,0.574319913982,2.299584467739587
"CC[C@@H](C#N)OC(=O)C1CCC(C)CC1
",2.65808,0.668791064503,3.055182155952168
"CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccccc1)S(C)(=O)=O
",3.5988,0.632555900233,2.8189064217069024
"Cc1cc(F)c([C@@H]2C[S@@](=O)CC(C)(C)N2)cc1F
",2.44482,0.8509968706700001,4.124025624834523
"CC(C)(C)[C@H](C#N)NC(=O)c1ccc(-n2cc(Br)cn2)nn1
",2.09288,0.904582577198,3.4388333511830385
"CCOC(=O)NCCC(=O)N(CC)c1ccccc1
",2.1757,0.859069659331,1.9122498143518034
"COc1cc(/C=C/C(=O)N(C)CCOc2ccc(Cl)cc2)cc2c1OCCO2
",3.6704,0.642242472261,2.3658071600472788
"C/[NH+]=C(\NCc1cn2c(C)cccc2[nH+]1)NC[C@@H](C)C#N
",-1.0329,0.521797485616,5.094635869969522
"Cc1noc(CN2CCN(C(=O)[C@@H]3SCCc4sccc43)CC2)n1
",2.11432,0.834512846407,3.3044398309533327
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2cc(NC(C)=O)ccc2F)C1
",3.3328,0.6808953586130001,2.8652193918569218
"O[C@@H](C[NH+]1CCC(Oc2ccccc2)CC1)c1cccc(Cl)c1
",2.4997,0.880831719466,3.6297369885545017
"C[C@@H](Cc1ccccc1F)NC(=O)N1CCOCC[C@H]1C
",2.5771,0.928488659969,2.933727287332145
"C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)nnn2CC
",3.9945,0.602317669519,2.5261305415465785
"Cc1ccc(CNC(=O)NC[C@](C)(O)c2ccsc2)c(C)c1
",3.0718400000000003,0.783744725731,2.9199527837177186
"CC[NH2+][C@H](Cc1cccc(Br)c1)C(OC)OC
",1.5624,0.783094508192,3.858935937538965
"COc1ccc(-c2noc(C[NH+]3CCC[C@@H](Cc4[nH+]ccn4C)C3)n2)cc1
",0.9354,0.7122331537700001,4.850938838382676
"CC(C)c1cc2n[nH]c(=O)n2c(-c2ccccc2F)n1
",2.3471,0.779301121827,2.569798212973854
"O=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
",3.2575,0.535943239864,1.8923816963126985
"Nc1nc2c(c(-c3ccccc3)n1)CN(Cc1ccc([C@@H]3C=CN=N3)o1)C2
",3.8552,0.740071711424,3.6483023019881498
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H]1C(=O)N(C)C
",2.1865,0.855346375203,2.8042681714139803
"CC(C)c1cn(CC(=O)N[C@H](C)c2nc3ccccc3s2)nn1
",2.8886,0.7747267535160001,2.887190299514496
"Cc1c(Cl)cccc1NC(=O)CNC(=O)C[C@@H](C)NC(=O)c1ccccc1
",2.91172,0.6764043032670001,2.344480725065072
"CCOC(=O)CSC1=C(C#N)[C@H](c2ccc(O)cc2)CC(=O)N1
",2.02718,0.804318878928,2.9377243342778083
"Cc1nnc(N2CC[C@@H](Cc3ccccc3)C2)c(C#N)c1C
",3.03412,0.862571524919,2.7618022522819405
"C[C@@H]1[NH+]=c2ccccc2=C1SCCNC(=O)[C@H]1Cc2ccccc2OC1=O
",-0.4756,0.330270584253,4.164142373698382
"Cc1nc(CCC(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)oc1-c1ccccc1
",5.263719999999998,0.62699102482,3.3326071113140605
"O=C(Nc1ccc(I)cn1)C1CCOCC1
",2.0513,0.84757215761,2.280308676017228
"O=C(Nc1ccnn1Cc1ccco1)c1cccnc1SC(F)F
",3.4864,0.6738817094399999,2.5494869845920256
"CNC(=O)c1cccc(-c2cccnc2C(=O)[O-])c1
",0.4717,0.881750198004,2.375853007385185
"O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(F)c(F)c1
",4.6569,0.411230638783,2.31787261382892
"CC[C@H]1CCCCN1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",3.2643,0.885480135969,2.9927606951403214
"O=C(CSc1nnc(Cc2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Cl
",4.197,0.248010437178,2.2397138969480683
"CC[C@@H]1CCCCN1C(=O)NCCc1cccc(C(=O)OC)c1
",2.9898,0.840541847124,2.446364974070708
"CC(C)NC(=O)NCc1ccc(C(=O)NCc2cccs2)cc1
",2.8857,0.7555020098440001,1.8950398913170297
"CC[C@H](C)CN(CC)C(=O)c1cccc2cc[nH]c12
",3.6761,0.848589813835,2.8159618838197837
"O=C([C@H]1CC[C@H]2CCCC[C@H]2[NH2+]1)N1CCC[C@@H]1CO
",0.2543,0.7717228297290001,4.541329369108656
"O=[N+]([O-])c1ccc2oc(N[C@@H]3CCCC[C@@H]3O)nc2c1
",2.4514,0.659390753315,3.186098261440525
"Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)C(C)C
",4.47662,0.570209712562,2.194319094453265
"COc1ccc(-c2cc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)cc1
",4.6962,0.386982458305,2.1581700347307087
"Cn1cnc(S(=O)(=O)NC(C)(C)C#N)c1Cl
",0.65398,0.8821423173,3.0705514772245035
"NC(=O)c1ccc(NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1Cl
",3.3851,0.767337972609,4.294069168522197
"Cc1ccc2nc([C@H]3CCCN3C(=O)c3cn(Cc4ccc(F)cc4)nn3)[nH]c2c1
",3.62752,0.5487825483950001,2.8509527004745263
"COc1cccc(C(=O)Nc2ccnn2CCc2ccccc2)n1
",2.7817,0.752982413973,2.1706059908032067
"N#Cc1cc(NC(=O)C2(O)Cc3ccccc3C2)ccc1F
",2.16578,0.894626787411,2.4957806772860116
"CCc1ccc(CN(C(=O)COc2ccc(F)cc2)c2ccccn2)cc1
",4.3953,0.5976156303279999,2.0073064352108023
"Cc1ccc2ncc(C(=O)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)cc3)n2c1
",3.50862,0.755089269134,3.0859072396017098
"Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.70952,0.916571904039,3.6585434893340496
"CC[C@H](CSC)N(C)C(=O)c1ccc2c(c1)NC(=O)CO2
",2.2311,0.90831593189,3.1329382032878668
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
",3.7295,0.567087404833,2.810471389906372
"Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1
",2.61702,0.483636329177,2.5807171204181394
"Cc1nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n1-c1ccccc1
",1.88732,0.8184498153249999,2.758170316420665
"Cc1cc(C)c(C(=O)NCCc2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
",2.8628400000000003,0.860849576725,2.235594448846326
"C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1Cl
",1.9249,0.685925736867,2.9354522429692187
"CC[C@H](CCO)CNC(=O)c1cccc([N+](=O)[O-])c1C
",2.04162,0.592952697073,2.6366445073364364
"COc1ccccc1CNS(=O)(=O)c1ccc(Cl)s1
",2.8886,0.914816836803,1.968867521173284
"Cc1nc2ncnn2c(O)c1CCC(=O)[O-]
",-1.17918,0.737073746209,3.2900830907329475
"Cc1cccc(-c2cnc(CNCCc3ccccc3F)s2)c1
",4.5899199999999984,0.640632130991,2.1695524021357158
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CC[C@@H](C)[C@H](O)C1
",0.12732000000000002,0.558121407417,4.34513334517932
"C[C@@H]1Oc2ccccc2N(CC(=O)[O-])C1=O
",-0.4496,0.702467626657,3.0768340637502085
"CC(C)[NH+](Cc1cnc2ccsc2c1)C1CCC1
",2.6421,0.892226110343,4.094637048947473
"Cn1nccc1C(=O)Nc1nc2c(ccc3ccccc32)s1
",3.4353,0.604071110077,2.234711097571372
"O=C(Nc1cccnc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
",2.9985,0.676670230733,2.2732884918478597
"Cn1nnnc1-c1cccc(NC(=O)c2ccccc2Cl)c1
",2.7828,0.801874974711,1.920015664879065
"Cc1ccc(O[C@@H](C)C(=O)N/N=C\c2ccccc2O)cc1
",2.61822,0.656200480814,2.415856204781054
"CCOc1ccc(NC(=O)CNC(=O)c2cnc3ccc(C)cn23)cc1
",2.40992,0.713533590616,2.140096433330605
"c1ccc(Oc2cccc(CN3CCC([NH+]4CCCC4)CC3)c2)cc1
",3.122,0.89091210954,3.0938684669458745
"Cc1ccc(C(=O)NC2CC[NH+](C3CC3)CC2)c(O)c1C
",0.94854,0.787190820485,3.5798600660555118
"CCCCN(C)S(=O)(=O)N1CC[NH+](CC(C)C)CC1
",-0.1804,0.7303702715479999,3.8977955498593584
"O=C(NC1CC1)c1cccc(NC(=O)N2CC=C(c3ccccc3Cl)CC2)c1
",4.5534,0.762007554555,2.191080813893432
"O=C([O-])c1ccc(CN2C(=O)CSC2=S)cc1
",0.4104,0.7575837231810001,2.7851281203020943
"Cc1ccccc1CNCCc1ccc(S(N)(=O)=O)cc1
",1.97472,0.805851244698,1.7656151980071382
"Cn1ccnc1COC(=O)[C@@]1(C)CCCO1
",1.0324,0.7294881663770001,3.3191438539599982
"CC1(C)CCC([NH+]2CCCC[C@@H]2CC(N)=O)CC1
",1.268,0.7906838926090001,4.828242394065294
"COC(=O)[C@H](CNC(=O)C1[C@H]2CCCC[C@@H]12)Cc1ccccc1C
",2.87912,0.810212166565,3.4074659321656817
"CCSC1=NC(=O)C[C@@H](c2ccccc2)[C@H]1C#N
",2.99188,0.81070615275,3.3757923669159715
"CCCN[C@@H](C[NH+](C)C)c1ccc(C(F)(F)F)cc1
",1.8906,0.815347887513,3.51991853028098
"Cc1ccc(C(=O)OCCOc2ccccc2F)cc1
",3.36992,0.607317546555,1.5931149856748394
"Cc1ccccc1NC(=O)C(=O)N1CCC(C(=O)N(C)C)CC1
",1.26032,0.844760330875,2.0427287839628447
"COC(=O)c1cc(NC(=O)Nc2cc(-c3ncco3)ccc2C)ccc1C
",4.3890400000000005,0.640542190645,2.214246407182152
"Cc1ccc(C(N)=O)c(NC2CCC(n3cnnc3)CC2)n1
",1.67622,0.901944605947,2.7132947857581846
"Cc1ccc(OCC(=O)NNC(=O)Cc2ccsc2)cc1
",1.82542,0.8337931249320001,1.96183362043217
"CC[C@H](c1ccncc1)N(C)C(=O)C[C@@](O)(c1ccc(C)o1)C(F)(F)F
",3.73272,0.817305870198,3.6378492487458303
"C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NCC(N)=O
",-2.0502,0.519663734405,4.440425399919362
"O=[N+]([O-])c1cccc(-c2ncn(C[NH+]3CCCCCCC3)n2)c1
",1.6598,0.692852262905,3.5251218625260723
"C[NH+](C)C(C)(C)C(=O)c1c(F)cccc1F
",1.0706,0.7781193884379999,3.357376242702929
"Cc1cc(=O)[nH]c(CCNC(=O)CN2CCN(c3ncccn3)CC2)n1
",-0.65078,0.7376017354250001,2.505936566386737
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C1
",1.4732,0.7559705853919999,4.149257545296015
"Cc1[nH]ncc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.14502,0.887953258821,2.1017214917728233
"Cc1csc([C@@H](C)N(C)C(=O)[C@@H]2C=C(Cn3nc(C)cc3C)N=N2)n1
",3.20276,0.8110891273209999,4.14149805709283
"C=CCn1c(C2CC2)nn(CN(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1=S
",2.08649,0.54702671437,3.56293307770658
"Cc1nc(-c2ccco2)ccc1C(=O)N1CCN(CCO)CC1
",1.40012,0.933082172114,2.219407605141665
"CCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
",3.29944,0.787474288998,2.2140246422560725
"NNC(=O)Cc1nnc(N)s1
",-1.3473,0.307656007854,2.7251434132203065
"C[C@@H]1C[C@@]2(CCO1)C(=N)NC(=O)N2CC1CC1
",1.33657,0.769133563931,4.631963730489595
"Cc1nn(C)c(Cl)c1C[S@](=O)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
",3.45032,0.829997839353,3.377349733601858
"CC(=O)N1CCN(Cc2nc(CCc3ccccc3)no2)CC1
",1.5189,0.8450817575599999,2.052909922227565
"Cc1cc(C)nc(N2CCC([NH+]3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)n1
",0.79074,0.783283514221,3.353306792919187
"CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(Br)C(=O)C[C@]12C
",4.42,0.579084259018,4.618482232757468
"CCOC(=O)c1csc(CNC(=O)/C=C/c2ccnc(Cl)c2)n1
",2.6978,0.489184756894,2.52538284989691
"C[C@@H](CC(=O)[O-])N1C(=O)CCCC1=O
",-0.946,0.574907592298,3.5280526794805187
"CCCCSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@@H]2C(=O)Nc1ccc(Cl)cc1
",2.8588,0.728538134069,3.747535148534882
"Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)c1
",5.30462,0.5074806156189999,2.08138639081651
"C#CCNC(=O)COc1ccc(C[NH2+]C2CC2)nc1
",-0.5644,0.671972645416,3.4942540717296433
"C[C@@H](NC(=O)NC1CCCCC1)c1noc(Cc2ccccc2)n1
",3.3533,0.8653152316320001,2.678989281502784
"CCSc1ccc(Cc2nnc(NC(=O)Cc3ccc(C)cc3)o2)cc1
",4.26202,0.606321738495,2.227209797155968
"CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN1C(N)=O
",2.0222,0.8125477384440001,2.6051736371471392
"COc1ccc(F)cc1[C@H](C)N[C@@H](C(N)=O)c1ccccc1
",2.7115,0.858056741504,2.6933290793584974
"Cc1nc2ncccn2c1CC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1
",3.74942,0.498867270557,2.36024251479121
"O=C(Nc1ccc(Cl)cc1)c1ccc(Cn2cccn2)o1
",3.4301,0.786258322943,2.0084766595242254
"CCCc1cc(N2CC[NH2+]CC2)c2c(Cl)ccc(Cl)c2n1
",2.8775,0.933845885357,3.5308566973552464
"C=CCNC(=O)C(=O)N/N=C(\C)CCc1ccccc1
",1.4135,0.359648686153,2.238902333852975
"Cc1cc(C)c(C(=O)Nc2ccccc2O)c(C)c1
",3.56976,0.786264388432,1.782573499737536
"NC(=O)CN1CCN(C(=O)COc2ccccc2-c2ccccc2)CC1
",1.3619,0.8600363769850001,1.8725673356175052
"CCC(=O)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(C(C)C)cc2)CC1
",2.9943,0.843638299583,2.8112372048992182
"CC[NH2+][C@@H]1CCCC[C@H]1CN1CC[NH+]2CCC[C@@H]2C1
",-0.5086,0.7325007284180001,5.919351916561202
"Cc1nonc1CN(C)C(=O)C[C@H]1C(=O)NCC[NH+]1Cc1ccccc1C(F)(F)F
",0.32882,0.7105455356029999,4.408466390987659
"COc1cccc(-n2cc(C(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)c1
",4.905,0.5030305366910001,1.9985449956639485
"Cn1nc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1NC(=O)c1cccs1
",3.2310000000000003,0.505985219182,2.4376896467959512
"Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)NC[C@@H]2CCC[C@H](O)C2)cc1
",2.09494,0.721204773512,3.0572898044053267
"Cc1ccc(Br)cc1C(=O)N1C[C@@H](C)C[C@H]([NH3+])C1
",1.85002,0.8507086306980001,3.5436972888847595
"COC(=O)c1occc1Cn1cnc2c(cnn2-c2ccccc2)c1=O
",2.0101,0.525518308054,2.4038497971559694
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)[C@@H]1CC(=O)Nc2ccccc21
",2.8763,0.8243904636499999,3.14315808747467
"Cc1n[nH]c2c1[C@@H](Cl)CC2
",1.94422,0.575090163153,3.9130185914410265
"O=C(NCC1(c2c(F)cccc2F)CCCC1)N[C@@H]1C=C[C@H](CO)C1
",3.0128,0.707491317786,3.705788791465622
"C[C@@H](O)CC(C)(C)CNC(=O)N[C@H](c1ccc(F)cc1)C1CC1
",3.3731,0.7067175888799999,3.1869247857122254
"CCN(C(=O)NCc1cc(Br)cs1)[C@@H](C)c1cccc(OC)c1
",4.8119,0.726751229696,2.7943192862008845
"COc1ccc(C(=O)NCCNc2ccccc2S(C)(=O)=O)cc1
",1.9406,0.751476281275,1.828498705252933
"O=C(CCCC1CCCC1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
",2.5416,0.701044500214,3.2403812971470094
"NC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc2c1CCC2
",2.2964,0.719656752022,2.319151951002123
"COCC1CC[NH+](Cc2ccc(C#N)o2)CC1
",0.59258,0.8465077770430001,4.294825137570541
"N#Cc1nccn1C[C@H](O)[C@H]([NH3+])Cc1ccccc1
",-0.03112,0.810948130838,3.884809142367127
"CC[C@H](NS(=O)(=O)c1ccccc1OC)c1cccs1
",3.1863,0.878131566154,2.4940246355415656
"O=C([O-])Cc1ccc2c(c1)CCCC2
",0.8578,0.702652950532,2.4881575087690617
"[O-][n+]1ccc(Sc2cccc3ccccc23)c2ccccc21
",4.7776,0.3761745948920001,2.467297558370189
"C=CCSc1nc(COc2ccc(Cl)cc2)n[nH]1
",3.3152,0.640250801536,2.5890355443351107
"CC(C)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
",1.8888,0.835914288416,2.465721157025301
"Cc1cc(F)ccc1NC(=O)C(=O)N(C)Cc1csc2ccccc12
",3.94592,0.698107701586,2.2788483790337857
"CCN(C(=O)Nc1ccc(OC)c(OC)c1)[C@@H](C)c1cc2ccccc2o1
",5.065,0.633262102428,2.63253834449827
"CC(C)Oc1cccc([C@H](C)NC(=O)CC[C@@H](C)O)c1
",2.812,0.801344900412,2.733345225003278
"COc1ccc(C(=O)c2cn(Cc3ccccc3F)c3ccc(C)cc3c2=O)cc1
",4.73692,0.434057494013,2.0704638969915834
"Cc1ccc(Cn2c(=O)c(N3CCN(C(=O)Nc4ccccc4C)CC3)nc3cccnc32)cc1
",3.81074,0.477412567398,2.2917117779454568
"Brc1csc(NC[C@@H]2CCCO2)n1
",2.4965,0.908313955448,3.0963152905638127
"CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Br)cc1F
",3.8613,0.812154206257,1.9713139228711365
"CCN(C)c1cccc(NC(=O)N[C@H](COC)c2ccc(F)c(F)c2)c1
",3.9301,0.757342469112,2.752819098844556
"Cc1oc(-c2ccccc2)nc1CC(=O)NC[C@@H](C)Sc1ccccc1
",4.48952,0.5988516424170001,2.6547282526907114
"C[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N[C@@H]1CCCC[C@H]1C
",3.6816,0.666810126715,3.3639993236100696
"O=C(c1ccoc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
",2.7331,0.805517055696,2.2568243080083885
"CC(=O)c1ccc(N2CCN(CC(=O)N3CCN([C@@H](C)c4ccccc4)CC3)CC2)cc1
",2.9166,0.648945355649,2.5326536093019167
"O=C(Nc1cn[nH]c1)C(=O)Nc1cnc(-c2ccccc2)s1
",2.1104,0.647263859375,2.5582437898790644
"CC[C@@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc(Cl)cc1
",2.376,0.873997203811,4.50124977067792
"Cc1ccc(CNC(=O)CSc2nccn3nc(-c4ccccc4)cc23)cc1
",4.11322,0.485988912111,2.197357638471292
"Cc1nc2cc(NC(=O)CCSc3ncnc4sc(C)c(C)c34)ccc2o1
",4.87866,0.36465498195,2.5486092785213383
"CCc1nn(C)c(OC)c1CNC(=O)Cc1coc(-c2ccccc2)n1
",2.505,0.703999372243,2.5517313605655314
"C[C@H]([NH2+][C@H]1CCO[C@H]1C)c1ccc(S(=O)(=O)NCc2ccco2)cc1
",1.5599,0.786886312486,4.0661232501713735
"CCNC(=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
",3.1566,0.596133881034,2.1150538339658933
"C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1C(=O)C1C(C)(C)C1(C)C
",0.7087,0.7446970019310001,5.011201600563856
"COC(=O)/C(Br)=C/c1cccc(/C=C(\Br)C(=O)OC)c1
",3.5042,0.556928289102,2.995367077442721
"O=C(COc1ccc(Cl)cc1)NCC1CCN(C(=O)Oc2ccccc2)CC1
",3.746,0.775505261243,1.9705887412438619
"N#CCc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1
",2.88458,0.91319691231,1.9411891223878417
"COc1ccc(N2CCN(c3ncnc(N4CCN(c5cccc(Cl)c5)CC4)c3N)CC2)cc1
",3.374,0.585248241813,2.3167880854300087
"Cc1ccc(F)cc1NC(=O)c1cc(C)c(Br)s1
",4.51884,0.8250581523289999,2.107643683448744
"C[C@@H](Cc1cccs1)NC(=O)Nc1ccc(N2CCCC2)[nH+]c1
",2.9151,0.877307345901,3.6346430735143165
"C/C=C/c1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)c(OC)c1
",3.2163,0.7949290566830001,2.956366682580235
"CC(C)c1nn(C)c(Cl)c1[C@H](O)c1cccc(Cl)c1
",3.932,0.900734760562,2.97784703706831
"CC(C)(C)OC(=O)N1CCC[C@@H](C[S@@](=O)c2cc(Cl)ncn2)C1
",2.8847,0.769559540914,3.7010966751131456
"CC[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O
",2.8398,0.625788117663,3.9925985142325735
"O=C(CSc1n[nH]c(N/N=C/c2ccccc2)n1)Nc1ccc(Cl)cc1Cl
",4.2883,0.288306978112,2.3396389795895
"Nc1c[n+](CCN2CCOCC2)no1
",-1.1235,0.6573057231270001,3.2346205481686847
"COCCN(C)C(=O)c1cnn(-c2ccc(Cl)cc2)c1
",2.2441,0.851298242772,2.1047083778090183
"CCc1ccccc1NC(=O)C(=O)NCCCc1n[nH]c(N)c1C#N
",1.11348,0.46707771056,2.6032123350777407
"N#CCc1ccccc1C(=O)NNC(=O)c1ccc2c(c1)OCO2
",1.55618,0.842547565487,2.1799371518161053
"O=C(CN1CCCCCCC1=O)NCCc1ccc2ccccc2c1
",3.2912,0.8937237885539999,1.9625125638900247
"Cc1ccc(NC(=O)[C@@H]2CCCN(c3nc4sccn4c3[N+](=O)[O-])C2)nc1
",2.86252,0.541782811483,3.150672589200937
"CNC(=O)CCCN(C)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",-0.7804,0.6267306116100001,4.192445225003278
"Cc1nc(C)n(CCCNC(=O)c2ccc3nc(-c4ccccc4)cn3c2)n1
",3.0297400000000003,0.5206216850500001,2.428549425004542
"O=C([O-])CCC(=O)N1CCC(c2nnc3ccccn23)CC1
",-0.0346,0.813669688964,2.7252464341098346
"C[C@@H](Sc1ccccc1S(C)(=O)=O)C(=O)Nc1cccc(F)c1
",3.3485,0.821966815802,2.4889769098272585
"COC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)cc1
",3.0816,0.624490145308,2.388962679559617
"COc1ccc(C2(C(=O)NCC3CC[NH+](Cc4ccsc4)CC3)CCOCC2)cc1
",2.4162,0.7108788772310001,3.5076624942766523
"Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](C)CC4=c5ccccc5=[NH+]C4)c(C)c3cc2c1C
",1.77488,0.4507908805,4.0203142847998645
"CCC(=O)Nc1cccc(NC(=O)NCCS(=O)(=O)CC)c1
",1.5913,0.7133601074,2.0425687418021425
"O=C(Nc1ccc(F)cc1)[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1
",3.7268,0.704852204572,2.451580701052107
"COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F
",4.1009,0.313162077976,2.12978702212982
"O=S(=O)(NCCC(F)(F)F)c1ccc(Br)cc1
",2.6798,0.917732056964,2.032543504917479
"C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Br)c1
",3.0825,0.8039079011839999,2.6855938513769044
"C[C@]1(C(=O)OCC(=O)Nc2cccc3nsnc23)CC1(Cl)Cl
",2.7569,0.666202339018,3.0795279665676536
"Cc1ccc([C@H](C)NC(=O)N2CCCN(c3nccs3)CC2)cc1F
",3.57352,0.8858000037479999,2.7091761922530977
"O=C(NCCC[NH+]1CCCC1)c1n[nH]c(=O)c2ccccc12
",-0.2783,0.687751839882,3.441396914879064
"N#Cc1ccc(NC(=O)C(=O)NCc2ccc(COc3ccccc3)cc2)cc1
",3.39218,0.62394126775,1.8828676687739743
"COCCC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccccn3)nc2C)CC1
",0.71642,0.7089982055580001,2.4941325690054104
"C[C@H]1CC(=O)N(CC2(CS)CCC2)C1
",1.9549,0.714542860813,3.618748433939432
"CCN(Cc1ccccn1)C(=O)/C=C/c1cccc(Cl)c1
",3.7969,0.763191397838,2.119389005047553
"C[C@H]([NH2+]CCC[S@@](C)=O)c1nccs1
",0.5361,0.743230202922,4.915708831872026
"Cc1ccc2c(cnn2CCC(=O)NC2CC[NH+](C)CC2)c1
",0.52812,0.882443975126,3.367631049494449
"C[C@H](OC(=O)C/C=C/c1ccccc1F)c1ccccn1
",3.9284,0.7550925908570001,2.8571351528899904
"C[C@H](CNC(=O)NCCc1nnc2n1CCC2)N(C)c1ccccc1
",1.5909,0.8083569957969999,2.9329350763267694
"CCNC(=O)CNS(=O)(=O)c1cc(N)c(F)cc1C
",0.13072,0.68818608157,2.2766446358322088
"CCN1CC(=O)Nc2cc(C(=O)NC[C@H](C)CN3CCOCC3)ccc21
",1.1631,0.8065063479719999,2.9434319366823964
"CC(=O)Nc1ccc(F)c(NC(=O)[C@@H]2C[C@@H]2C)c1
",2.3786,0.865402812553,2.5525015863729847
"C[C@H]1CC[C@H](CO)C[NH+]1Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
",2.0305,0.651890887865,4.297326049901132
"Cc1ccc(/C=C/C(=O)N2CCC[C@H]2c2nc(-c3cccc(C)c3)no2)cc1
",4.73034,0.5929990150760001,2.6992627523341586
"CC1(C)CON(Cc2ccc(N3C(=O)c4cccnc4C3=O)cc2Cl)C1=O
",2.8356,0.753565052174,2.823776423376483
"Cc1cccc(NC(=O)CN(C)S(C)(=O)=O)c1C
",1.13334,0.903120968323,1.9032579791834048
"C[C@H](S[C@@H](C)[C@@H](C)O)C(=O)NC(=O)Nc1ccccc1
",2.2257,0.78032251417,3.1687321936404107
"C[NH2+]C/C(=C\c1c(C)nc2scc(C)n12)C(C)C
",2.2452400000000003,0.904775557009,4.032284499775273
"CC[C@H]1c2cccn2CCN1C(=O)c1sc2ncn(C)c(=O)c2c1C
",2.71202,0.705958067794,3.207687933469627
"CCC[NH2+][C@@H](COC)[C@@H]1COc2ccccc2O1
",0.8148,0.827919603986,4.137232725426239
"CCc1cccc(OC(=O)[C@@H](C)Sc2ccc(NC(C)=O)cc2)c1
",4.2936,0.462888675811,2.4514415006269434
"C[C@@H](Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(N(C)C)cc1
",3.0668,0.642449093967,2.353114895888398
"Cc1cccc(Nc2cncc([C@@H]3CCCN3CCc3ccccc3)n2)n1
",4.30322,0.681560241187,2.905296917372766
"C[C@H](NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)[O-]
",1.0635,0.905742899924,3.1687298681487306
"CCOC(=O)c1nc(-c2cccc(C)c2)no1
",2.22172,0.760960697474,2.0490954279944016
"C[C@@H]1COCCN1C(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",-0.5161,0.7525249138169999,4.7940730340811815
"Cc1ccc(C(C)(C)CN(C)C(=O)Nc2ccccn2)cc1
",3.83152,0.902770904396,2.252601541297727
"COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1C
",1.6836400000000002,0.465462547365,2.387921726254952
"N#Cc1c(NC(=O)c2cccc(-n3cnnn3)c2)sc2c1CCCCC2
",3.11668,0.71103722833,2.4262778700304626
"CC(C)c1ccc(CCCC(=O)[O-])cc1
",1.8826,0.7406313554289999,2.270772893663203
"CCOC(=O)N[C@@H]1CCC[NH+](Cc2cccc(OC(C)C)c2)C1
",1.7672,0.8456361627760001,4.033501273591591
"C/C=C/C[S@](=O)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",2.2521,0.781378072056,4.052373579562353
"CO[C@H]1CCCN(C(=O)NCc2cccnc2OCC(F)(F)F)C1
",2.3431,0.889023863416,2.8954607888014543
"O=C(Cn1ncccc1=O)NC(c1ccccc1)c1ccccc1
",2.1491,0.786289735507,1.9299736831108982
"CO[C@@]1(C)C[C@@H](NC(=O)CCCn2cc[nH+]c2)C1(C)C
",1.4022,0.865094160596,4.798300469758524
"Cc1ccnn1CC(=O)N(C)Cc1csc(-c2cccs2)n1
",3.03512,0.713437071406,2.5313826978460963
"CC[C@H](C)C(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",3.1028,0.638237875739,2.7801796983445364
"CC[NH+]1CCN(c2cc(CNc3ccc(Cl)cn3)cc[nH+]2)CC1
",0.8859999999999999,0.866983761797,4.403478464133421
"CCCn1c(C)nn(C[NH+]2CCC[C@H](COc3ccccc3)C2)c1=S
",2.46391,0.7694233617039999,4.195957588865406
"O=C(NCCC(=O)N1CCC1)c1n[nH]c2ccccc12
",0.9151,0.881261313204,2.0094445403307084
"CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC(C)C)cc1
",3.5578,0.623954209683,2.920650752545601
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",3.131,0.902271743008,3.4594689164768986
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",3.1869,0.767368025624,2.2347349528470133
"Cc1ccc(C)c([C@H]([NH3+])CN(C)C[C@@H]2CCC[NH+]2C)c1
",0.19534,0.811930896832,5.102906552614769
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]1CCn1c(=O)oc2cccnc21
",0.5615,0.825771411291,4.40241782318509
"Cc1cccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c1C
",3.5440400000000003,0.8208394901739999,1.94873291880058
"CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
",3.62408,0.673315984147,2.117866124544319
"C[C@@H](CCCl)Sc1nccn(C(C)(C)C)c1=O
",3.1078,0.617084493829,3.4638958066060686
"CC[NH+]1CCN([C@@H](C)CNC(=O)/C=C/c2cccc(C)c2)CC1
",0.73332,0.772470642589,3.854633849810352
"COc1ccc(CCC(=O)N2CCC[NH+](Cc3ccn(C(C)C)n3)CC2)cc1
",1.7226,0.7958095435250001,3.7055108078897145
"Cc1nn(C[NH+](C)Cc2cccc(Cl)c2Cl)c(=O)c(C#N)c1C
",1.71102,0.918506082552,3.8355688984837615
"CCc1noc(CC)c1CNC(=O)Cc1nc(-c2cccs2)oc1C
",3.68322,0.676747983421,2.7981556782134795
"N#CCOc1cccc(CC(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)c1
",3.24618,0.805298080008,3.0028636754735314
"Nc1ncccc1C[NH+]1CC2(CC[NH2+]CC2)C[C@H]1C(=O)[O-]
",-3.0855,0.570083769236,6.185316120963368
"Cc1ccc(S(=O)(=O)N/N=C/C2=Cc3ccccc3O[C@H]2C)cc1
",3.1236200000000003,0.6765487112019999,2.9183277301129973
"COCCCNC(=O)C1CC[NH+](C2CCCCCCC2)CC1
",1.5469,0.737756030553,3.4231524437252183
"COc1ccc(NC(=O)c2ccccc2NC(=O)/C(C)=C/c2ccccc2)cc1
",4.9895,0.562090170562,1.9019922616509763
"CC(C)N(CC1CC1)c1nc(Cl)ncc1F
",2.8939,0.75562041701,2.7365710155987792
"C/C(=N\N1CC[NH+](Cc2ccc(C)cc2)CC1)c1cccc(Br)c1
",2.88222,0.7940414071140001,3.4190655799097502
"CC(C)(C)c1ccccc1OCC(=O)NC1CC[NH+]([C@@H]2CCOC2)CC1
",1.3153,0.840948284408,3.8719325603830193
"O=C(NCC(=O)N1CCc2ccccc2C1)NC1(c2ccccc2F)CC1
",2.6989,0.8690146509309999,2.3886466411587013
"O=C(CN1CC=C(c2ccc(O)cc2)CC1)NCCc1cccs1
",2.9017,0.841599747094,2.2855429138801284
"C/C=C/C[S@@](=O)[C@@H](C)C(=O)Nc1ccccc1CC
",2.9008,0.8071274266930001,3.3194887281659438
"CCc1ccc([C@H](C)CC(=O)Nc2ccc(C(N)=O)c(Cl)c2)cc1
",4.1336,0.794793479218,2.3713981126716157
"O=C(N/N=C\c1ccccc1C(=O)[O-])C(=O)N1CCCCC1
",-0.4873,0.480408256288,2.5961987914299343
"CCCCc1ccc([C@@H]([NH2+]CC)[C@@H]2CCO[C@@H]2C)cc1
",3.0786,0.803639227185,4.168140560711935
"COc1ccc(-n2ccnc2S[C@@H](C(=O)NC2CC2)c2ccccc2)cc1
",3.9929,0.608621828757,2.5729385002130005
"Cc1n[nH]c(C(=O)NCCC(N)=O)n1
",-1.28168,0.588342922318,2.7747218812386976
"CCOc1ccc(NC(=O)NCCCN2CCOCC2)cc1F
",2.0682,0.756830673182,1.958774738008799
"CC[C@H](C)[C@H](NC(N)=O)C(=O)NC1CCC(C)CC1
",1.7643,0.715525842092,2.8725933052630537
"C[C@H]1Cc2ccccc2N1C(=O)[C@H](C)[NH+]1CCCN(CC(F)F)CC1
",1.2084,0.8929776975700001,4.432415839553821
"Cc1cc(C(=O)N2CCC(=O)Nc3ccccc32)no1
",1.97202,0.864656110847,2.276697171909655
"CC[NH+]1CCN(CCNC(=O)/C=C/c2ccc(OC)c(F)c2)CC1
",0.1841,0.716436437322,3.3188330302343623
"C[C@@H](Cc1ccsc1)[NH2+]C[C@H]1CN(C)CCO1
",0.5731,0.849419411426,4.36580621553403
"COc1cccc(CNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1
",3.8241,0.636313727067,2.563549851444833
"CC(=O)NCc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)s1
",3.2274,0.810191160412,3.416875966892549
"C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1
",5.5882,0.452262495029,3.1997542489308533
"Cc1cccc2[nH]cc(CCNC(=O)c3nccnc3C(N)=O)c12
",1.33772,0.664298715433,2.475858822089565
"O[C@H]1c2ccccc2CCC[C@@H]1CC1(O)CCCCC1
",3.7578,0.7825921067380001,3.2069110074966467
"CC1CC[NH+](CCCNC(=O)Cc2noc3ccccc23)CC1
",1.1914,0.7969251849779999,3.496371460689104
"CC1=C(C(=O)N2CCOCC2)[C@@H](c2csc(C(C)C)n2)NC(=S)N1C
",2.2603,0.813829403053,3.400333571310048
"Cc1cc(C)n(CC(=O)NCc2ccccc2CN2CCCC2=O)n1
",1.93874,0.8787668540200001,2.2133974983651576
"CC[C@H](NC(=O)N[C@@H](c1ncc(C)s1)C1CC1)c1nc(C)cs1
",4.1180400000000015,0.792196354335,3.640962712201059
"O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1
",3.0752,0.336273132004,2.4390362257748563
"Cc1cc(C)cc([C@H](C)NC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",2.9169400000000003,0.874544431056,3.3731369013089663
"CC1CCN(C(=O)[C@@H]2c3ccccc3CC[NH+]2CC(=O)N(C)Cc2ccccc2)CC1
",2.0858,0.808548812827,3.7935027097051615
"O=C(CSc1nc([O-])cc(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1
",3.0557,0.500626454747,2.5492461181024217
"C[NH+](C)C[C@H]1COc2ccccc2CN1C(=O)C[C@@H]1CCS(=O)(=O)C1
",-0.2545,0.8237700073340001,4.054730116337933
"C/C(=N/NC(=O)CSCc1cc(C)cc(C)c1)c1cccs1
",4.13854,0.613479533514,2.3649635556979227
"CNc1cc(C)ccc1C(=O)N(CC#N)CC#N
",1.52608,0.8193893628910001,2.5608904652383835
"O=C(Nc1ccc(Cc2nnn[n-]2)cc1)c1ncccc1C(F)(F)F
",2.0857,0.779725552748,3.198116458278484
"COc1cc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(F)cc3)cs2)c([N+](=O)[O-])cc1OC
",4.62102,0.287314295214,2.4745508090222064
"O=S(=O)(Cc1cc(F)cc(F)c1)N1CCCSC[C@@H]1CN1CCOCC1
",1.9343,0.7523815227259999,3.1967473212977806
"Cc1ccc(OC(=O)C2(c3ccccc3)CCOCC2)c(C)c1
",3.95724,0.6139389418060001,2.1947761366101983
"COc1ccc(OC)c([C@H](C)[NH2+]Cc2ccc(N(C)C)cc2)c1
",2.5944,0.851094571663,3.239243805431654
"C=CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\c1cccc(O)c1
",0.6497,0.820835425457,3.5518774605822987
"CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1
",4.016,0.494978421324,2.0933032976754387
"O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc([N+](=O)[O-])c1
",3.4056,0.435470382443,2.9603528795196823
"Cc1ccccc1NC(=S)NNC(=O)c1ccoc1C
",2.5278400000000003,0.58450421125,2.068161949237592
"CC(=O)N1CCc2[nH]c3cc([C@@H]4CCCC[NH+]4Cc4ccccc4F)nn3c(=O)c2C1
",1.3764,0.67430592404,4.575748172107928
"CCn1/c(=N/C(=O)[C@@H]2CC(=O)N(C)C2)[nH]c2ccc(Br)cc21
",1.6574,0.8867935174889999,3.5722133133520164
"C[C@H](NC(=O)NC[C@@H]1CCOC1)C(C)(C)c1ccccc1
",2.6884,0.872013629303,3.1076725285316247
"COCC[NH+]1CCC[C@@H](NC(=O)N(C)[C@@H]2CCN(c3ccccc3)C2=O)C1
",0.127,0.762279613587,4.4074359997806365
"CC1(C)CC[C@@H]2/C(=N/NC(N)=O)[C@@H]3C=C[C@@H](CC3)[C@@H]21
",2.6591,0.550707202312,5.1822551280515405
"CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCSCC3)C2=O)cc1
",1.544,0.613069245186,2.752921169027024
"CCOc1ccccc1Nc1ncnc(Oc2ccccc2OC)c1N
",4.002,0.640283475397,2.101357489463659
"C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)C[C@@H](C)O1
",0.5721,0.882204809288,3.42479026767443
"O=C(Nc1ccnn1Cc1ccccn1)N(Cc1ccco1)C1CCCC1
",3.8961,0.695194220402,2.5311271156841766
"COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc(C(N)=O)c1C
",4.40952,0.423241428794,2.186709434703628
"NC(=O)c1ccc(CNC(=O)c2ccc(-n3ccnc3)cc2)o1
",1.4942,0.752066302918,2.218429982764045
"Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2C=C(C3CC3)N=N2)CC1
",3.42532,0.8257374764740001,3.347481123778155
"CCc1nn(C)c(OC)c1CNC(=O)NCC(C)(C)[NH+]1C[C@@H](C)C[C@@H](C)C1
",1.1297,0.672527537124,4.708143694825315
"CNC(=O)[C@@H]1CCCN1C(=O)N[C@@H](c1ccccc1C)C(C)(C)C
",3.00222,0.8849394990449999,3.0749876773888416
"CN(C(=O)[C@H]1CCCCC[C@@H]1[NH3+])[C@H]1CCc2ccccc21
",2.3231,0.8349648999860001,3.783516685347811
"C[C@@H]1CN(C(=O)c2ccc(Br)cc2)[C@H](C)CO1
",2.6985,0.7940451642569999,2.8031575499139336
"COc1cc(C[NH+](Cc2ccccc2)CC2CCOCC2)cc2c1OCCO2
",2.4781,0.7957557165510001,3.6745098741547753
"CC[C@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(F)cc1
",3.1329,0.8118969375380001,3.2451685032849733
"CC(C)CCNC(=O)CN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21
",2.7106,0.862673099327,2.8218477370981963
"CC[C@@H](CCO)NC(=O)N[C@H](C)Cc1ccc2ccccc2c1
",3.2310000000000003,0.7230544607070001,2.8473183150117087
"CC[C@@H](Cc1ccccc1)NC(=O)Cc1ccc[nH]1
",2.6947,0.8161776220020001,2.6423293571012185
"CCS(=O)(=O)c1ccc(Cl)cc1NC(=O)c1ccc(Cn2cncn2)cc1
",3.0257,0.673598760961,2.2202312249959157
"O=C(COc1ccc2c(c1)OCO2)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
",4.0954,0.6275901154029999,3.1046322046196426
"c1ccc2c(C[NH+]3CCCN[C@H](C4CC4)C3)ccnc2c1
",1.3916,0.900200664398,4.183788186520437
"Cc1c(C(=O)N2C[C@@H](C)CC[C@@H]2C)nnn1-c1ccc(OC(C)C)cc1
",3.62352,0.817710003123,3.0834646883062704
"CCCCC[C@H](C)NC(=O)c1ccncc1Cl
",3.4336,0.77414739935,2.4031277542329086
"Cc1ccc(NC(=O)NC[C@H]2CCC[NH+](CC3=CCCOC3)C2)cc1
",1.75812,0.718431133207,4.216399949244753
"CCC[C@H](C)NC(=S)Nc1ccc(C)c(Cl)c1
",4.1234199999999985,0.774386387411,2.3790559403853333
"CC[C@H]([NH2+][C@H](C)C(=O)N1CCc2ccccc21)c1c(C)nn(C)c1C
",2.02924,0.908974944152,3.9057361841831297
"COc1ccc([C@@H]2C[C@@H](C)[NH+](CC(=O)NCc3cccs3)C2)cc1
",1.8338,0.8445122426,4.067096470912348
"COC(=O)[C@@]1(NC(C)C)CC[C@@H](Oc2cccc(F)c2)C1
",2.6668,0.845188425952,3.306490026171332
"O=C(NC[C@H]1CCCO1)c1nc(-c2cc[nH+]c(N3CCOCC3)c2)no1
",0.2961,0.8365361853990001,3.7993661268165857
"CC(=O)c1cnc(N(C)Cc2cc(C3CC3)on2)nc1C
",2.48942,0.785487847023,2.785427440060817
"CCC(=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
",3.0809,0.407131043948,2.087316571228632
"CCN(Cc1ccccc1)C(=O)CNC(=O)N[C@@H]1CCC[C@@]1(C)CO
",1.8854,0.7087638909489999,3.2415613251291417
"CCC1(CC)CC[NH+](CCCC[NH2+]C)C1
",0.0548,0.574693944422,5.839776849063934
"C[NH2+]C[C@@H](C)c1c(C)nn(-c2ccc(C)nn2)c1C
",0.88426,0.901250676296,3.9292694700651776
"CNC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
",1.2485,0.841632383799,2.4549109380387097
"CCCC[C@@H](COC)NC(=O)N1CCc2cc(F)ccc2C1
",3.0986,0.8661563549060001,2.7206033511830388
"CC(C)CNC(=O)N[C@H](C)c1ccc(OC(F)F)cc1
",3.3042,0.827928234819,2.4262291227210517
"CC[C@H](O)c1ccn(CCOc2ccc(OC)cc2)c1
",3.0191,0.835292241219,2.7039848582136297
"CCN1CCO[C@H](C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)C1
",1.35602,0.919936249156,2.661423063673414
"COc1cccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)c1
",3.9537,0.420723200321,2.3551531203950447
"CC[C@@H]([NH3+])CCc1cc(F)ccc1[N+](=O)[O-]
",1.6869999999999998,0.618734741476,3.4509452850870095
"COc1cccc(/C=N/c2ccccc2-c2nnc(=S)[nH]c2[O-])c1OC
",3.04259,0.543795851153,3.1121188865530574
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C(=O)NCc1cccc(F)c1
",2.52722,0.704934905284,1.946301221713281
"C[C@H]1CN(C(=O)C[C@@H]2CCCCO2)[C@@H](C)C[NH2+]1
",0.1282,0.7663330634090001,4.465992915986966
"O=C(Cc1ccncc1)NNC(=O)c1ccc(=O)n(Cc2ccccc2)n1
",0.6903,0.6603933996970001,2.131419452962282
"Cc1cn(C)nc1C(=O)N(Cc1cccnc1)c1nc2c(C(C)C)cccc2s1
",4.70362,0.461201209475,2.655976553791396
"Cc1cccc(C)c1C[NH2+]CCNC(=O)CC1CCCC1
",2.06334,0.744944653929,3.0542605435090917
"CCC(=O)NNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
",1.125,0.7440932278919999,2.4852600532775515
"COc1cc(/C=N\NC(=O)CCc2ccc(O)cc2)ccc1O
",2.1893,0.564558171495,2.0118566960507582
"Cc1cc(N)c2ncccc2c1
",2.12542,0.598558495914,2.0539279867472033
"CCC[NH2+][C@H](c1ncccn1)[C@H]1CCc2cccnc21
",1.6161,0.904821012676,4.255942356685155
"CCCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
",3.7873,0.425075498507,2.432405938318377
"C[N+](C)=C1C=CC(=C2C=CN(Cc3cccc(Cl)c3)C=C2)C=C1
",4.3187,0.704166480743,3.2434880247220863
"CC(=O)N(c1nc(/C=C/C(=O)N2CCN(C)CC2)cs1)c1ccccc1F
",2.754,0.751990131826,2.570586285724662
"CC(C)[C@@H](C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1
",1.5014,0.933893545668,2.936725447443488
"Cn1cc(C[C@@H]2CC[NH+](Cc3cccc(Cl)c3F)C2)cn1
",1.8601,0.920915824209,4.3753238192747785
"OCC(CO)C[C@@H]1Cc2cc(F)ccc2O1
",1.1201,0.8189800330399999,3.0286515462676906
"CN(C)c1c(Cl)cccc1NC(=O)CCCCO
",2.5071,0.7802312813269999,2.023340386745448
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2ccc3oc(C4CC4)nc3c2)C1
",1.8923,0.8070323369310001,3.9386529575837583
"CCn1nc(C(C)C)cc1C(=O)N(C)Cc1nc2ccc(F)cc2[nH]1
",3.314,0.759009552274,2.5743549151064085
"O=c1c2ccccc2nnn1CN1CCc2c(F)ccc(F)c2C1
",2.0855,0.7257746247600001,2.4453297939565743
"O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc2c(c1)CCO2
",3.285,0.7271514166449999,2.415423793001008
"O=S(=O)(c1cccs1)N1CC(c2nc3ccccc3[nH]2)C1
",2.4125,0.8061158310459999,2.2959874665860163
"CC[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cc(C)on1
",3.5759199999999995,0.808151657669,2.7185816826616134
"O=C(NCc1coc(-c2cccs2)n1)C1(c2cccc(Cl)c2)CCC1
",4.7946,0.669012424002,2.5070262361766424
"Cc1ccc(-n2ncc(C(=O)[C@H]3CCN(C(=O)CN4CCCC4=O)C3)c2N)cc1
",1.41652,0.779697238931,2.897766866737019
"C1C[NH2+][C@](C2CC2)([C@H]2CCOC2)C1
",0.5289,0.6751512429090001,5.014206831442529
"Cc1cc(NC(=O)NCCCn2cc[nH+]c2)ccc1C(=O)N(C)C
",1.52422,0.795112252423,3.1105140898683192
"CCn1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)n1
",4.1488,0.6318671834399999,2.0467522112579
"Cc1cccc(-n2ccnc2SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1
",2.11022,0.36072079845,2.6172647339039656
"C[C@]1(CNC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CCCC[C@H]1O
",4.0596,0.6540792796,3.6111086540542745
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C(C)(C)c2ccc(F)cc2)C1
",1.6435,0.8920772306620001,3.01893614414133
"CCOc1cc(-c2ccccc2)sc1C(=O)NCc1cccc(C(N)=O)c1
",3.8427,0.632740186043,2.069658229570289
"CC(C)Cc1nc(C[C@@H]2C(=O)N(C)C(=O)N2C)n(-c2ccc(F)cc2F)n1
",2.1789,0.7514716995790001,3.3115942593116494
"CC[C@H]1CCCCN1C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC
",2.9361200000000003,0.649775114266,3.016537823579517
"CSCC(=O)NNC(=O)c1ccn(C2CCCC2)n1
",1.1222,0.8220211539669999,2.503513046088619
"N#C[C@@]1(NC2CC2)CC[C@H](Sc2nc3ccccc3[nH]2)C1
",3.22188,0.895309627083,3.721357034911601
"COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c(OC)c1
",4.0968,0.48190091189,2.5955221543839877
"Cc1nc(C)c(C(=O)N2C[C@H](C)CCC[C@@H]2C)o1
",2.94214,0.762482158154,3.2907393610982596
"O=C(CSC1=NCCS1)NC1CCCCCC1
",2.6614,0.8001079418170001,2.460053658763634
"Cc1c(C(=O)Nc2ccccc2F)sc2c1[C@@H](c1cccc(Cl)c1)CC(O)=N2
",6.22492,0.532821098485,3.1692687460591404
"[NH3+]CCNc1cc(Br)ccc1F
",1.242,0.820650282863,2.9663989040651804
"Cc1ccc(C(C)C)c(OCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
",4.00392,0.670442176983,2.3044345757246134
"CNC(=S)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O
",2.9721,0.3908042599180001,2.8909312594780285
"Cc1cc(F)c([C@@H](C)Nc2cccc([N+](=O)[O-])c2)cc1F
",4.35452,0.644487505576,2.6153272581531475
"CCC[NH2+]Cc1cc(F)c(OC[C@H]2CNC(=O)O2)c(F)c1
",0.9254,0.747324258783,4.150358686136405
"CC(C)=C[C@]1(O)CCc2ccccc21
",2.7866,0.6677494721180001,3.269551703948776
"CCn1cc(NC(=O)c2ccc(OCc3nnnn3C(C)C)cc2)cn1
",2.3017,0.699082935256,2.344649032083204
"CC[C@H](Cn1c(=O)oc2ccccc21)NC(=O)CCn1c(=O)oc2ccccc21
",2.4875,0.517763110758,2.9419650267315944
"CN(C(=O)c1ccncc1)c1ccc(CNc2cccc[nH+]2)cc1
",2.7844,0.7817757963249999,3.0321848919021064
"O=C(NCc1csc(=O)[nH]1)[C@@H]1CCCc2sccc21
",2.2342,0.913917946751,3.4350292172410786
"Cc1ccc([C@@H](C)[NH2+]CCCNS(C)(=O)=O)c(C)c1
",0.8671399999999999,0.741522633319,3.65913481987374
"CCCN1C(=O)CCc2cc(NC(=O)N(CC)CC(C)(C)O)ccc21
",3.0005,0.8221141257950001,2.5329853990725706
"CC[C@@H](Cl)[C@H](c1ccccc1)C(C)C
",4.4436,0.6170477883659999,2.9763476671258413
"CC(C)CCn1c(SCC(=O)N2CCCC2=O)nc2sc3c(c2c1=O)CCCC3
",3.624,0.5006337431800001,2.6158716757426124
"CCc1nc2ccccc2n1C1CCN(C(=O)c2cccnc2C)CC1
",3.77942,0.702091647125,2.231791951002121
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NCCCNc1ccccc1
",3.85472,0.618580089504,2.006417801072919
"CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ncc(C)o1
",0.79772,0.831346606256,3.8209184836050287
"COC(=O)[C@]1(F)CCN(C(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)C1
",3.44144,0.756591527478,3.3462647469592177
"Clc1cc2c(c(CSc3nncn3CCc3ccccn3)c1)OCOC2
",3.728,0.582380340021,2.742213905048075
"COc1ccccc1COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O
",2.2391,0.644488414135,3.421165361965356
"CCCOC[C@H]([NH3+])c1ncc[nH]1
",0.1193,0.632604419871,4.093414315585115
"CCOC(=O)C1=C(C)[C@H](S(=O)(=O)N2CCC3(CC2)OCCO3)C(C)=N1
",0.8353,0.689568054232,4.20003262885148
"C[NH+]1CCN([C@H](C(=O)Nc2cccc(C[S@](C)=O)c2)c2ccccc2)CC1
",1.0752,0.791572207492,3.9155867600812315
"CCOCCOc1ccc(S(N)(=O)=O)cc1
",0.7493,0.7626502611830001,1.7425488249986818
"Cc1cc(C)c(C(=O)NCCNc2ccccc2)c(=O)[nH]1
",1.83364,0.7387344465060001,2.071809982883277
"Cc1ccc(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F
",2.65032,0.7171141982260001,3.5478573090384136
"C[NH+](C)CCN1C[C@@H](C(=O)N2CCOc3ccccc3C2)CC1=O
",-0.5994,0.8346293035950001,3.57065465318992
"N=C1S/C(=C\c2ccccc2OCC(=O)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
",6.06657,0.401888090455,2.3051272974439474
"CC[NH+](CC)CCN[C@H](C)C(=O)N1CCc2ccccc21
",0.4785,0.781934634615,3.7467996248586988
"COc1ccc(OCCN(C)C(=O)C(=O)Nc2ccccc2F)cc1
",2.3102,0.816541955889,1.9688270603524691
"O=[N+]([O-])c1cc(Cl)c(Cl)cc1NC[C@@H]1C[C@H]2CC[C@@H]1C2
",4.7497,0.615698683462,4.01648763057826
"COc1ccccc1C1(CNC(=O)Nc2ccc(C)cc2)CCOCC1
",3.87352,0.829119715861,2.164248566386737
"CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)Cc1ccccc1)C2
",3.5475,0.8272470054279999,3.765218255405525
"Cc1cc(N2C(=O)NC(=O)/C(=C/c3ccccc3Cl)C2=O)ccc1Br
",4.0773199999999985,0.567302255991,2.26116294186226
"C[C@H]1C[NH+]=C(N2CCN(C(=O)CCCn3ccnn3)CC2)S1
",-1.2256,0.7930807842829999,3.992193014644577
"Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
",3.28452,0.544845183756,2.543551825027091
"CN(C)C(=O)Cc1nc(-c2ccc(CCNS(C)(=O)=O)s2)cs1
",1.594,0.8064320698999999,2.638392520226581
"C[C@@H]1CN(C(=O)CCCSc2ccccc2)[C@H](C)CO1
",3.1947,0.6074808529219999,2.9721290306712937
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",2.21602,0.527182656289,2.7777778315384283
"C[C@H]1CN(C(=O)C[NH+]2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C[C@H](C)O1
",-0.0223,0.8119205644390001,4.7794808198971515
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC(n2cncn2)CC1
",2.55372,0.873489550373,3.1354357927119665
"CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(C(=O)c4cccs4)CC3)C2=O)cc1
",1.4249,0.528921834394,3.5198724210921335
"CCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cn2)c1O
",1.6018,0.671869046909,3.602807057458172
"COc1ccc(OCCNc2c(Cl)cccc2C(=O)[O-])cc1
",2.2030000000000003,0.7942195704330001,2.2804439527202565
"COCC(=O)N1CCN(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)CC1
",-1.0346,0.729879148672,3.6139707773203984
"CCCC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1cccc(Cl)c1Cl
",4.6471800000000005,0.8239650914059999,4.057262471816443
"O=C1C[C@@H](NC(=O)N2CCC[C@@H]2C[NH+]2CCCCC2)CN1C1CC1
",-0.0075,0.7813396253730001,4.379034808852694
"O=C([O-])CS(=O)(=O)Nc1ccc2ccccc2c1
",0.3314,0.88149624959,2.3755495798380686
"Cc1nccn1-c1ccc([C@H](C)NC(=O)NCCc2ccc(F)cc2)cc1
",3.92272,0.671336178819,2.5415317300600773
"COc1ccc(C[NH+]2CCC(C)(C)C2)cc1C(N)=[NH2+]
",-1.0256,0.5050700842010001,4.697219765923165
"Cc1cnc2c(C(=O)N[C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)cnn2c1
",1.70772,0.7673493501890001,2.8956066551350013
"CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
",4.165,0.8003322305239999,2.071787078803249
"CC(=O)N1CCC(N(C(=O)CCC(=O)NC[C@@H]2CCCO2)C2CC2)CC1
",1.0637,0.741655295338,2.8879907268740634
"CCc1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1
",3.9752,0.7823929980859999,1.9847950177290787
"C#CCC[NH2+][C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1
",1.409,0.603765283324,4.363960029941092
"O=C(Nc1cc(C(F)(F)F)ccc1F)[C@H]1C[C@H]1c1ccc(Cl)cc1
",5.2401,0.720383969372,2.7403881077277337
"CC(=O)Nc1cccc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)c1
",2.5074,0.728335307103,1.904495192607252
"Cc1ccc(-c2nc(NCC[S@](C)=O)ncc2-c2ccncc2)cn1
",2.69942,0.730508952686,3.153700460942153
"O=C1N[C@@H](c2cnc(-c3ccccc3)s2)Nc2ccccc21
",3.6642,0.739011288178,2.894612226922682
"Cc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]1
",1.75502,0.7705945575759999,2.7373910785292868
"Cc1ccccc1[C@]1(CC(=O)N(C)[C@H](C)c2nccs2)CC(=O)N(Cc2cccnc2)C1=O
",3.65312,0.487375095719,3.482283378235765
"CC(=O)N(C)c1cccc(NC(=O)C(=O)N[C@@H]2c3ccccc3C[C@@H]2C)c1
",2.6575,0.818011789223,3.1126883145267845
"COCc1nc2n(n1)C[C@H]([NH2+][C@@H]1CCO[C@H]1C)CC2
",-0.5199,0.8288753856919999,5.03197033011848
"C[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1
",4.5836,0.594879662074,2.405269327963465
"C=COCCC[NH2+]Cc1ccc(Br)c(C)c1
",2.37112,0.604252302675,3.7384500138098686
"COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1
",4.45182,0.418668030992,2.8843535877596924
"O=c1[nH]cnc2[nH]c(Br)nc12
",0.4087,0.6380327433199999,3.3151621228977266
"CCC[NH2+][C@@H](CC(C)C)[C@H](C)c1ccccn1
",2.5732,0.771347375985,4.164343474627518
"NS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2O1
",0.2696,0.88814224923,3.2555259835511814
"O=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(-n2cnnc2)c1
",3.0243,0.568394505966,2.3125915387610974
"COc1ccc(C[NH+]2C[C@@H]3C[C@H](C2)c2c(-c4ccc(SC)cc4)ccc(=O)n2C3)cc1
",3.448,0.61311625184,4.85607465966834
"C[NH+](C)CCNC(=O)C1(c2cc(-c3ccccc3F)on2)CC1
",0.773,0.8408810259209999,3.4890626095122954
"CC(C)Oc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1
",2.1272,0.825272008343,3.1520331397511807
"Cc1ccc(C)c(NC(=O)C(=O)N(C)CCc2ccccn2)c1
",2.3380400000000003,0.882651479436,2.142180157589218
"CC[C@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2cccs2)C1
",2.0635,0.902510894989,3.0158306097257084
"C[C@@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCC#N)C1=O
",1.27548,0.51436284017,2.8639045860883705
"CC[NH+]1CCN(C(=O)CCC2CCN(C(=O)c3cccc(C(=O)OC)c3)CC2)CC1
",0.8526,0.709336633917,3.109301725045883
"COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C
",-0.6404,0.697085793259,3.821274272321961
"CC(C)Cn1cc(C(=O)NCc2nnc3n2CCC3)c2ccccc21
",2.765,0.774069960253,2.404672390022796
"COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cn2)c1C
",2.37386,0.849363883857,2.170488964561724
"CCOc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O
",4.9931199999999984,0.563139548663,2.5302324716344256
"COc1cccc(NC(=O)[C@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1
",1.6704,0.534819030383,2.792390859402392
"CCN[C@]1(C#N)CC[C@H](Sc2cccc(Br)c2)C1
",3.96558,0.8785278437880001,3.741556167820949
"c1cncc(CNc2cccc(C3[NH+]=c4ccccc4=[NH+]3)c2)c1
",-1.1935,0.598241842128,3.4806936191276794
"CC(C)C[C@@H](C)OCCC(=O)N1CCNC(=O)[C@@H]1C(C)C
",1.8107,0.7850501411509999,3.414840357736317
"Cc1cccc(OCc2cccc(N)n2)c1[N+](=O)[O-]
",2.45942,0.671865236038,2.2275188999831532
"COCCOC[C@H]1CC[NH+]([C@H]2C[C@@H](C)CC(C)(C)C2)C1
",1.769,0.756854571524,5.01277206513142
"CCc1cc(NC(=O)NCCc2cc(C)cc(C)c2)n(C)n1
",2.96354,0.883067745493,2.273604567779442
"CCc1ccccc1-n1cc([O-])c(C(=O)N(C)Cc2cccc(OC)c2)n1
",2.7891,0.670215831112,2.59180733835624
"C[NH+]1CC[C@H](CNC(=O)C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)C1
",-0.7357,0.628550148875,4.017640106734577
"CO[C@@]1(C)C[C@@H](N(C)C(=O)c2cc(F)ccc2[N+](=O)[O-])C1(C)C
",3.0095,0.623570427407,3.6136322795087503
"Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)C[NH+]3Cc3ccc(F)cc3)n2)cc1
",1.38182,0.61741918073,4.252721984531659
"NNC(=O)c1ccc(Cn2cccn2)nc1
",-0.0701,0.44075464446,2.3016167027730803
"S=C1N=N[C@@H](COc2ccccc2)N1/N=C/c1cccnc1
",2.8733,0.624154546412,3.4660898600587786
"O=C(CSC1=NC=NC2=NC=N[C@@H]21)NCCc1ccc(Cl)cc1Cl
",2.6347,0.8470934466210001,3.5575104568491764
"COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)[O-])c(C)n3n2)c1
",1.71284,0.674751661506,2.7613929510021222
"CC[NH2+][C@H]1[C@H](Oc2ccccc2OC)CCC1(C)C
",2.2145,0.887141329452,3.884107400712555
"O=C(NCc1nccs1)c1ccc(Br)nc1
",2.2306,0.886356188252,2.3151528231744187
"CC(C)CNC(=O)CNC(=O)CC1(O)CCCCC1
",0.9601,0.68221666808,2.359295097370671
"COCCCC(=O)N1CCC(OCc2ccccc2C)CC1
",2.92922,0.720655074823,2.038340939604339
"CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc([N+](=O)[O-])c1[O-]
",0.868,0.462421296482,3.373209875408285
"Cn1ncc(N2CCC(O)CC2)c(Cl)c1=O
",0.3948,0.792512342727,2.4383684054182613
"Cc1ccccc1CCC(=O)NC1CC[NH+](Cc2ccccn2)CC1
",1.68632,0.848694169519,3.1713519737951894
"O=C([O-])C[C@@H]1C(=O)NCC[NH+]1Cc1ccc(F)c(F)c1
",-2.0119,0.712375720155,4.771360889338943
"C[C@](N)(c1nc(CSC2CCCCC2)no1)C(F)(F)F
",3.3717,0.905751293604,3.5289425026744325
"C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)[C@@H](C)n1c(=O)oc2ccccc21
",4.0285,0.681744825892,3.0102010671262747
"C[NH+](C)C(C)(C)[C@H](N)Cc1ccc(F)cc1
",0.6186,0.787239397868,3.603029568245712
"CC(C)C[NH+](C1CC1)[C@@H](C)c1ccc(C(=O)[O-])o1
",0.4074,0.813473620015,5.052058317142216
"C=CCN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(F)c2)cc1
",3.19292,0.79091325561,2.06012091943456
"CC[NH+](CC)Cc1ccc(CNc2ncccc2C#N)cc1
",1.99008,0.825449905213,3.1731585220219216
"O=C(NCc1cc(Br)ccc1F)N1CCOC[C@@H]1C1CC1
",2.9086,0.8963690414059999,2.878073158105113
"CNC(=O)c1ccc(C[NH+](CC(=O)N2CCNC2=O)Cc2ccco2)cc1
",-0.2239,0.647758129017,3.7611045572329047
"COc1ccc(F)cc1NC(=O)NCCCN1CCCC1=O
",1.9683,0.7936074642450001,2.0044454415540027
"COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)C)[C@H](C(=O)c3ccccc3)C2)cc1
",2.3394,0.681676907851,2.9418267246299195
"CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)cc2)NC(=O)N1
",3.57004,0.782828201497,2.4403815598432548
"Cc1ccc(OCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2O)cc1Cl
",3.37724,0.48229784937,2.3292476615078432
"CCc1cccc(S(=O)(=O)N2CCOC[C@@H]2C2CC2)c1
",2.0485,0.857786413826,2.737014745431676
"Cc1noc(CCCNC(=O)C(C)(C)Cc2cccc(Cl)c2)n1
",3.34912,0.7731223890360001,2.4250895325892188
"NC(=O)[C@H]1CN(C(=O)[C@@H]2COc3ccc(F)cc3C2)CCO1
",0.0895,0.861973843195,3.1945517942427664
"CC[C@H](C)n1nccc1NC(=O)[C@H](C)Cc1c(C)n[nH]c1C
",3.01134,0.851868318166,3.5101289406447505
"CCC(=O)N1CCC[C@@H](C(=O)N[C@@H](c2ccccc2OC)C(C)(C)C)C1
",3.5472,0.8527976504970001,2.9828160155002035
"CC(C)(C)NC(=O)Cn1cc(C(N)=O)c(-c2ccccc2)n1
",1.5637,0.905763273759,2.1647102802636797
"Cc1cc(SCC(=O)C2CCOCC2)nc2ccccc12
",3.63102,0.787457695191,2.354705411100518
"O=C(C[C@H](O)c1cccc(F)c1)NC[C@H]1CCCO[C@@H]1c1ccccc1
",3.5333,0.811999299084,3.208097169763916
"O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(Cl)cc1F
",3.808,0.398152066553,3.1063855491012493
"COc1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCOCC1
",0.6529,0.636302426169,2.7267946742624645
"COc1cn(-c2ccccc2)nc1C(=O)N(C)[C@H]1CCC[C@H](C)C1
",3.5316,0.842746388318,3.0012194734208637
"Cc1nc2ccc(Br)cc2c(N)c1Br
",3.65042,0.784325483698,2.403160342777157
"CCOc1ccc(F)c(C(=O)OCCc2cccs2)c1F
",3.8245,0.7370674821850001,2.2212264105234336
"Nc1cncnc1Oc1ccccc1Cl
",2.5045,0.845536602585,2.1792966250650974
"O=C(NCCCOCC1CCOCC1)[C@H]1CCCc2ccccc21
",3.056,0.7722513085320001,2.766412364616853
"COc1ncccc1CNC(=O)N1CCCCC[C@@H]1c1ccncc1
",3.3121,0.910677375769,2.6985644230074857
"Cc1c(N)nc(-c2ncc[nH]2)[nH]c1=O
",0.05062,0.608886890289,3.052498337171428
"CC[C@@H]([NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1)c1c(C)nn(C)c1C
",1.46004,0.8329357964890001,3.9405247336018574
"O=C(CNC(=O)c1cncn1-c1ccc(F)cc1)Nc1ccccc1Br
",3.1424,0.660948623686,2.15270578883996
"Nc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Cl
",4.3899,0.557371986344,2.046404214738386
"CC(C)CCS(=O)(=O)CC(=O)Nc1cc(F)cc(F)c1
",2.3642,0.8780167680679999,2.251727986973441
"CC(=O)NCc1ccc(C(=O)N2CCN(C)c3ccc(F)cc32)cc1
",2.5584,0.931543024397,2.154231016396423
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C)C2=O
",0.6282,0.6185293386990001,4.513495865048532
"CN1CCC[C@@]2(CCN(C(=O)CCc3ccc(F)cc3)C2)C1=O
",2.2292,0.859537594854,3.178452660374681
"O=C(NNc1ccc(F)cc1)c1cc(-c2ccccc2)on1
",3.2376,0.713987382966,1.9625497994944483
"Cc1ccc(N2CC(=O)N3CCC[C@H]3C2=O)c(F)c1
",1.47172,0.776313255922,2.7294861218459094
"C=CCn1c(SCc2csc(NC(C)=O)n2)nnc1-c1ccncc1
",3.2333,0.4981765521280001,2.4904127746381803
"CC(C)c1ccc(CN2CC[NH+](Cc3nnc(-c4ccco4)o3)CC2)cc1
",2.3537,0.725420875845,3.330328298741625
"CS[C@@H]1CC[C@H](NC(=O)Cc2ccccc2Cl)C1
",3.2828,0.903160086464,2.9711127289069217
"C[C@H](C1CCN(C(=O)CCc2ccccc2F)CC1)N1CCOCC1
",2.7176,0.8163039910600001,2.7084004609421544
"CCN(Cc1cccs1)C(=O)NCCC(=O)N1CCCCC1
",2.6822,0.871279551153,2.172198082461481
"Cc1nc([C@@H](NC(=O)c2c(O)cc(Cl)cc2Cl)c2ccccc2F)no1
",4.04892,0.669601216373,3.1407883296137884
"COCCCn1ccc(NC(=O)c2cnc([C@@H]3CCCO3)s2)n1
",2.4799,0.785336530234,3.1809500769586343
"CS(=O)(=O)c1ccccc1-n1cc(NC(=O)/C=C/C2CC2)cn1
",2.1805,0.854262211807,2.574500349896912
"Cc1ccc(-c2nc3sc4cc(S(C)(=O)=O)ccc4n3c2C)cc1C
",4.54476,0.497393572479,2.4345729753070766
"CCO[C@H](C)c1noc(C[S@@](=O)[C@@H](C)c2ccc(F)c(F)c2)n1
",3.4552,0.7531155045610001,3.928745914812551
"Cc1nc(NC(=O)c2c(C)nn(CC(C)C)c2Cl)sc1C
",3.82656,0.899714452966,2.408549114937665
"COc1cccc(C[C@H](C(=O)[O-])c2cccc(C)c2)n1
",1.47482,0.8333167416789999,3.0129809542228845
"COC(=O)N1CC[C@@H]([NH2+]Cc2ccc(Br)c(C)c2)C1
",1.66162,0.924922581225,3.810729663210204
"COc1cccc(CN2C[C@@H]3C[C@@H](c4cccc5cnccc45)[NH+]4CCC[C@@]34C2=O)c1
",2.7643,0.710236744678,4.913369299544917
"Cc1ccc(C)c(S(=O)(=O)CC(=O)N2CCC[C@@H]3CCCC[C@H]32)c1
",3.25834,0.827769167388,2.9973522450829146
"CCc1cc(Br)c(Cl)c(Br)c1
",4.4274,0.644082257284,2.4034751373582393
"CC(C)CC[C@H](C)NS(=O)(=O)CCO
",0.7228,0.6796804973780001,2.890637502765342
"O=C(Nc1ccc(C(=O)NC2CC2)cc1)N[C@H]1CCCC[C@@H]1CO
",2.2514,0.668402864197,2.7386047675385115
"N#Cc1ccc(NC(=O)NCCc2nc3ccccc3s2)cc1
",3.5321800000000003,0.753059710202,2.0110614721701605
"Nc1cccnc1SCc1cccc(Cl)n1
",3.0045,0.666052179596,2.3813374385590347
"CCOc1c(Cl)cc(C[NH+]2CCC[C@H](Cc3noc(C)n3)C2)cc1OC
",2.47632,0.798484703072,4.251207775624359
"COc1ccc(CN(C)C[C@H](O)c2cccc(F)c2)cc1F
",3.1388,0.8777435745469999,2.4512627458866945
"Cc1ccc(N2C[C@H](C(=O)Nc3nnc(CC(C)(C)C)s3)CC2=O)cc1
",3.4267199999999995,0.873767711557,2.8067075603830194
"COc1ccc(C[NH+](C)Cc2nc(-c3cnccn3)no2)c2cccnc12
",1.2983,0.558233118773,3.714812674432161
"C[C@H](CC#N)N(C)C(=O)Nc1ccc(Oc2ccccc2C#N)c(F)c1
",4.25556,0.8354027981309999,2.8634421757676343
"CNC(=O)[C@@H](C)[NH2+][C@H]1CC(C)(C)OC1(C)C
",0.0304,0.737430017303,4.77955088807462
"CC(=O)c1cc2c(cc1NC(=O)CN1CCC([NH+]3CCCCC3)CC1)OCO2
",1.0896,0.7489620427979999,3.4325425873977053
"Cc1ccc(-c2ncco2)cc1NC(=O)CCS(C)(=O)=O
",2.02322,0.916908925167,2.3062096681775284
"C[C@H](NC(=O)c1ccc(-n2cccc2)nc1)C(=O)N1CCOCC1
",0.8494,0.916805128815,2.7418756742404806
"O=C(CN1C(=O)c2ccccc2C1=O)N1CC(=O)N(Cc2ccccc2)C[C@@H](OCc2cccnc2)C1
",2.134,0.464699141713,2.9354601880767976
"CC(C)(CNC(=O)c1ccc(NC=O)cc1)c1cccs1
",3.024,0.7970993956199999,2.4577797351648947
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)Cc1ccc(C[NH3+])cc1
",-0.7509999999999999,0.789837962287,4.99093591611704
"Cc1cc(NC(=O)c2cccc(F)c2)sc1/C([O-])=N/S(C)(=O)=O
",1.51442,0.670097265186,2.8679938672666374
"C[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)C[C@@H](c2ccccc2)O1
",4.7813,0.5903274156,3.0663498588898865
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
",3.3158,0.686398549214,3.0823315086874574
"O=C(CCN1CCCCO1)NC[C@@H]1N=NC2=C1CCC2
",1.7925,0.839410727492,3.78604650646725
"CO[C@H](c1ccccc1)c1nc2nc(N(C)C)ccc2[nH]1
",2.7597,0.7947470297820001,2.997140537505373
"CC1(C)CCC[C@H]1NS(=O)(=O)c1ccc(CC(=O)[O-])cc1
",0.836,0.886594805332,3.2199596468171148
"CC[NH2+][C@H]1[C@@H](S(=O)(=O)CC(=O)OCC)CCC1(C)C
",0.1048,0.723558199207,4.5204543731363565
"Cn1ncc(Cl)c1C(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1
",3.1438,0.8382495108750001,2.685180897533812
"Nc1nc(Cl)cc(NCCc2cc(F)cc3c2OCOC3)n1
",2.3724,0.840809962447,2.7626640165274168
"Cc1cc([O-])c(C2(c3c([O-])cc(C)n(C)c3=O)CC(C)(C)[NH2+]C(C)(C)C2)c(=O)n1C
",0.04854,0.769980139131,4.502933796051799
"CCn1nc(C)c(C[NH2+]Cc2c(C)nn(C)c2Oc2cccnc2)c1C
",2.01266,0.707006671695,3.368353830875674
"Cc1ccc(C(=O)N2C[C@H]3CCCC[NH+]3C[C@@H]2C)cc1Br
",2.0392200000000003,0.826031113328,4.498830466312608
"Cc1cccc(CN(C(=O)Cc2ccc(C)nc2)C2CC2)c1
",3.43214,0.8286175089569999,2.054468022199164
"Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C
",4.39424,0.473556242207,3.1649750724332844
"COc1ccc(/C=C(\C#N)C(=O)NCCC2=c3ccccc3=[NH+]C2)cc1C
",-0.0184,0.577998328564,3.333429058741117
"CC1(C)C(=O)NCCN1C(=O)C=C1CCSCC1
",1.1768,0.735533927184,3.5050606567611453
"O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccco1
",1.0271,0.711005382033,2.1084839284843344
"O=C(CCc1ccccc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
",3.7168,0.683479873455,1.9910604611235807
"CCOc1ccc([C@@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
",4.40954,0.597868305094,3.6092521499348718
"CCOC(=O)CC[C@H](C)NC(=O)N1CCO[C@@H](c2ccccc2)C1
",2.5013,0.810840928435,2.9000448127873795
"C[C@H]1CCCN1C(=O)n1ccnc1
",1.3355,0.608997790614,3.008529099514464
"O=C(Nc1ccccc1C(=O)N1CCCCC1)C1[C@H]2CCCC[C@@H]12
",3.6874,0.895529456868,2.9471121326419234
"COc1ccnc(N[C@H](C)c2ccccc2OC)n1
",2.6669,0.8907674221590001,2.4950879118797733
"CN(C)C(=O)CCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
",2.9919,0.788548668905,2.480358529270589
"CC(C)C[C@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1ccc(Cl)cc1
",2.0235,0.808915233668,4.258488389315511
"CCNc1nnc(SCC(=O)N(C)CC2CCCCC2)s1
",3.1007,0.769669310969,2.402699774278325
"C[C@H](C[NH2+][C@H](Cc1ccc(F)cc1)c1ccccc1Cl)[S@](C)=O
",3.0933,0.803955692433,4.045153126351013
"Cc1nc(C)n(Cc2cccc(NC(=O)NNc3ccccc3F)c2)n1
",3.2309400000000004,0.604752494595,2.3065515268856984
"CCCNC(=S)NNC(=O)c1ccc(C)c(OC)c1
",1.52252,0.582301909352,1.9410134405659372
"CC(C)=CC[NH+]1CCC(NC(=O)C[C@H]2OCCc3ccccc32)CC1
",1.8202,0.806644313345,4.0610869994036936
"O=C(NCc1ccccc1)[C@@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1
",3.8155,0.697536552241,2.4965998476442035
"CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(C)c1
",5.04614,0.66671960361,2.8835467102565784
"CCOc1cc(CN(C)C(=O)C2CC2)ccc1OC(F)F
",3.0551,0.767512358008,2.0970096123350044
"CCCNC(=O)C(CC)CC
",1.9488,0.652652692915,1.946041185103596
"Cc1cncc(NC(=O)C(=O)N[C@H](CCCO)c2ccccc2)c1
",1.95852,0.7112973922110001,2.6793451509274764
"Cc1nc2c(sc3nc(-c4ccccc4)ccc32)c(=O)n1CC(=O)NCc1ccccc1
",4.298019999999998,0.423916403162,2.3067885414033795
"CN(C)c1ccc(CNC(=O)CSC2CCCC2)cc1
",3.0446,0.8645186022299999,2.0872477791971065
"COCCN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
",2.2292,0.784464145977,2.4761458368598093
"O=C(NNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccc[nH]c1=O
",2.2579,0.476682382134,2.31930156175668
"CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
",1.7811,0.574859033759,3.5924258162901537
"CCCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1)N2
",5.0075,0.745664924146,3.2769571875869765
"COC(=O)COc1cccc(CNC2Cc3ccccc3C2)c1
",2.4954,0.831897773935,2.01750923336419
"COCCc1noc(CN(C)C(=O)c2c(C)cc(C)cc2C)n1
",2.45596,0.817972793395,2.4440518608859207
"CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",4.21392,0.611681683203,2.9053565954112983
"COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC[C@H]2CCCO2)c1
",3.75008,0.444021721448,2.862969031677577
"N#CCNC(=O)C[NH+]1CCC[C@H]1c1cccc(Br)c1
",0.8086800000000001,0.818927535222,4.523519398777383
"CCOC(=O)[C@@H](C)[C@H](C(C)C)[NH+]1CCOCC1
",0.1253,0.717082100108,4.7175297907166085
"CC[NH2+][C@@H](CSC1CCCCC1)[C@H]1CCOC2(CCC2)C1
",3.3535,0.798452997405,4.859014456398425
"C[C@H](C(=O)Nc1cccc(N)c1)[NH+](C)CCS(C)(=O)=O
",-0.8449,0.625119060373,3.961757416585281
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)C[C@](O)(c1nccn1C)C(F)(F)F
",3.0579,0.788213335362,3.51897445970555
"Cc1ccc(-n2c(SCC(=O)C3=NC=CC3)nc3ccccc3c2=O)nc1
",3.10872,0.498599595528,2.7708951926072523
"O=C1CN2Cc3ccccc3C[C@@H]2C(=O)N1
",0.0697,0.641384218337,2.7826374994449488
"COc1ccccc1NC(=O)NCCc1ccc(N(C)C)cc1
",3.1254,0.8499629597689999,1.7413028498969112
"C=CC[C@H]([NH2+][C@H]1CCN(C(=O)NCC)C1)c1ccccc1F
",1.8101,0.779235494473,4.079676111860632
"CCC1=C(C)N(C(C)(C)C(=O)[O-])N(C(=O)C(C)C)c2ccccc21
",2.5757,0.849530366294,3.4231361006933154
"COC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccc3ccccc3c2)c(OC)c1)C(F)(F)F
",4.4153,0.4810433690250001,2.788407121007604
"CC(C)Cn1cc[nH+]c1CNC(=O)c1cc(C2CC2)nc2ccc(F)cc12
",3.4529,0.7098755920250001,3.271061386939236
"COc1ncnc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)c1N
",-0.6768,0.7730518823010001,5.068465341773491
"CC/N=C1/S[C@H](CC(=O)NC(N)=O)C(=O)N1CC
",-0.0888,0.768572275656,3.2412040738343513
"C[C@H]1C[C@@H]([NH2+]C[C@H](O)C2CCOCC2)c2ccsc2S1
",2.0244,0.8980529642180001,4.9348190194582715
"CC[C@H](C)[C@@H](C(=O)NCc1ccccn1)c1ccccc1
",3.5277,0.859932456002,2.6628892038901637
"CSC[C@@H](C)C(=O)NC(C)(C)C(=O)N(C)C
",0.9685,0.7974812857420001,3.324186161652305
"CNC(=O)c1ccc(Cl)c(NC(=O)c2ccccn2)c1
",2.3469,0.911878442132,1.7734168942925344
"CCC[NH2+][C@H]1CCC[C@H]1CCN1CC[NH+](C)C(C)(C)C1
",0.1275,0.7300583802509999,5.663099684482902
"C[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)c1ccc(Cl)cc1
",4.0834,0.548933445724,3.215602355012616
"CC(C)CN1CCO[C@H](CNC(=O)C(=O)Nc2ccccc2C(C)C)C1
",2.2215,0.7644725594840001,2.734886406536866
"CS(=O)(=O)N1CCC[C@@H](CN2CCCC[C@@H]2C#N)C1
",1.03608,0.7875573634399999,3.301651958042018
"C[C@H]1CCCC[NH+]1CCNC(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1
",1.3829,0.612657540304,4.0659895001264434
"Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCN3CCOCC3)CC2=O)cc1C
",3.50584,0.621963423488,2.8030821591371406
"O=C([O-])c1cc(-c2ccccn2)nc2ccc(F)cc12
",1.7994,0.714756380503,2.4290874553104658
"C=CCO[C@@H](C)C(=O)Nc1cccc(F)c1I
",2.9599,0.649568427231,2.944767646070952
"O=C(NCc1cc(-c2cccnc2)no1)[C@H]1COc2ccccc2C1
",2.6041,0.7906535835340001,2.776694639736334
"C[C@H](C(=O)NCc1cccs1)[S@@](=O)Cc1cccc2ccccc12
",3.8549,0.7050198951350001,3.057523772063397
"CC[NH2+]Cc1ccc(C[NH+]2CCC[C@H](C)C2)nc1
",-0.0203,0.777523838486,5.429819115958785
"Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-]
",5.20142,0.360824561067,3.148509474274503
"CCC(CC)c1cc(C)nn2cc(C)nc12
",3.24974,0.7768976159909999,2.8017198040196605
"CCCn1nccc1C(=O)N[C@@H]1CC(=O)N(CCc2ccccc2)C1
",1.8665,0.841952746616,2.7370812301729237
"Cc1ccccc1-c1cc2c(N3CCCCC3)nccn2n1
",3.69502,0.7019953745199999,2.25051152286723
"O=C(NC[C@@H]1CC[NH+](Cc2nc3ccccc3[nH]2)C1)c1ccncn1
",0.1877,0.635694635712,4.138489189697006
"CS(=O)(=O)CC(=O)N[C@@H]1CC[NH2+]C1
",-2.5171,0.566112906923,4.5283784253237895
"Cc1cc(CC(=O)NC[C@H]2CCCO2)no1
",0.8207200000000001,0.835190916263,2.6775692720202
"CCn1c(SCC(N)=O)nc2scc(-c3ccc(Cl)cc3)c2c1=O
",3.3757,0.533670851234,2.262554962428595
"O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cccc(Br)c1
",2.99,0.8105146793060001,2.3474431336603465
"COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)Nc3nc(-c4ccc(Cl)cc4)nn32)c1
",3.1377,0.616984335611,3.0551331217570965
"CCN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21
",-0.638,0.6212469130120001,4.0538388499503375
"C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1
",3.8199,0.815575532858,2.781087208275924
"CC1(NC(=O)Cc2ccc(Cl)cc2)Cc2ccccc2C1
",3.5562,0.900256147786,2.20635208197063
"Cc1ccc(N2CCOC2=O)cc1NC(=O)c1cc(F)cc(F)c1
",3.48212,0.91539032796,2.1630445146674013
"Cc1cccc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1Cl
",4.14682,0.6306763077699999,2.225348073794841
"C[C@H]1CCC[C@H](C)C1NC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
",3.3785,0.8596014269169999,3.2787072040160603
"CC(=O)C1=C(C)C(/C([O-])=N/c2nnc(C)s2)=N[C@@H]1C
",0.98542,0.616796361913,4.267244322136183
"COc1cccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c1
",4.2201,0.641871315357,2.03631277463818
"CC[C@@H](C(=O)Cc1ccccc1)C(=O)OC
",1.9974,0.565653497783,2.3820655322816755
"C[C@H](NC(=O)CC1CCCCC1)C(=O)NCC1([NH+](C)C)CCOCC1
",0.2714,0.629208513667,3.78190573566743
"CC[C@@H]1CN(C(=O)C(C)C)CC[C@@H]1[NH2+]Cc1cccc2[nH]ccc12
",2.5144,0.869285657933,3.9990303331493697
"CCCCN(C)C(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)CC1
",2.95432,0.6093491601609999,2.9303273469725633
"CC[C@H]([NH3+])[C@H](SCc1cc(C)cc(C)c1)c1cccs1
",4.35994,0.807888095815,3.7672578623659154
"C[C@@H](C(=O)Nc1ccccc1SC(F)F)[NH+](C)Cc1cnn(C)c1
",1.7767,0.7500762167980001,4.051627268566893
"Cc1cc(NC(=O)NCc2cc(Cl)ccn2)ccc1N(C)C
",3.4311199999999995,0.888911844543,2.1863488300745253
"CCCCC[C@@H](C)[NH+]1C[C@@H]2CCCN2C[C@@H]1CC
",2.0967,0.715335005234,4.7867910881042315
"O=C(COc1cccc(Cl)c1Cl)N1CCC[C@H]1c1cccs1
",4.7974,0.75316352784,2.605070384150073
"C[C@H]1CCC[C@@H]([NH+]2CC[C@H](Oc3ccncc3)C2)C1
",1.6963,0.903338099128,4.7903662022754885
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccc(F)cc1)NCCn1cc[nH+]c1
",-1.4689,0.595979191871,4.974629995998578
"CC[C@H](C)[C@@](C)(O)C1(C#N)CCC(C)(C)CC1
",3.89368,0.782367212049,4.307866291172675
"CCCC(=O)N1CSC[C@H]1C(=O)Nc1c(C)cc(C)nc1Cl
",2.99194,0.8463664011450001,3.0608218127215
"Cc1cccc(Nc2nc(C(=O)Nc3nc(-c4cccnc4)cs3)cs2)n1
",4.36092,0.500368080621,2.4038348225975152
"COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2
",2.2256,0.82916513345,2.0504408698640813
"CC(=O)Nc1cccc(C[NH2+][C@H](c2ccc(C)cc2)C2CC2)c1
",3.16812,0.8336888320170001,3.2800994119405296
"COc1c(F)c(F)cc2c(=O)c(C(=O)N3[C@@H](C)CCC[C@H]3C)cn(C3CC3)c12
",4.0263,0.7667334347310001,3.375248715165191
"C=CCN1C[C@@H](C)C(=O)Nc2ccccc21
",2.2672,0.770639565967,2.935485392421537
"Cc1ccc([N+](=O)[O-])cc1OC(=O)[C@H](c1ccccc1)N1CCCCC1=O
",3.56242,0.339902950987,2.7820349032027245
"c1ccc(Cn2cccn2)c(CN2CC[C@@]3(CCC[NH+](CC4CCC4)C3)C2)c1
",2.6023,0.832448280863,4.576399359373658
"C[C@H](C1CCCC1)[NH+](CC(=O)[O-])CC(F)(F)F
",-0.2378,0.7596054931049999,4.885459088375472
"CN(C)C(=O)[C@H](Sc1nc2ncccn2n1)c1ccccc1
",2.0459,0.6930256885439999,2.9353121423918296
"COc1cc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])cc1OC
",1.0072,0.841627920761,2.2999570643450493
"Cc1[nH+]ccn1C[C@@H](C)CNC(=O)C[C@@H](O)c1ccc(Cl)cc1
",2.1400200000000003,0.815956961161,3.9653867506625966
"COc1cc(C)c([C@@H](C)NC(=O)N(C)Cc2ccccc2O)cc1OC
",3.62042,0.806073044316,2.5969338604913617
"CSCCC[NH+](C)CC(C)(C)C[NH3+]
",-0.4777,0.563198173836,5.545770422738139
"CCC1(CC)[C@@H](NC(=O)c2ccc3c(c2)NC(=O)CS3)[C@H](C)[C@@H]1OC
",3.3003,0.828656237209,3.974348347915025
"C[C@@H]1COC2(CCN(C(=O)c3ccco3)CC2)O1
",1.6472,0.767570768458,3.4543967157596267
"CCOCCN(C)C(=O)N[C@@H]1C[C@@H](OCC)C12CCCC2
",2.4021,0.734543336046,3.987662952775624
"CC[C@H](C)[C@@H](C)NC(=O)c1cccc(-c2n[nH]c(C)n2)c1
",2.94452,0.879268014136,2.9519162861182795
"CCOC(=O)c1c[nH+]c2ccccc2c1NCc1ccnn1C
",2.1762,0.7355473862559999,3.2912551575892186
"CC[C@@H](C)NC(=O)c1cccc(CNC(=O)N(C)[C@@H](C)c2ccccc2)c1
",4.1175,0.7439766807510001,2.6932310837575533
"COc1ccc(/C=N/Nc2cccc(C(=O)[O-])c2)cc1O
",1.2103,0.6435596306069999,2.50770802721183
"O/N=C1\CCCC[C@H]1c1ccccc1Cl
",3.8278,0.5520319937479999,2.782241556449572
"O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccc[nH]2)CC1
",2.1241,0.925961575535,2.2052595598428617
"Cc1cc(C)n(-c2ccc(C(=O)N3C[C@H](C)C[C@@H](C)C3)cc2F)n1
",3.74634,0.81712793154,2.9328727231123484
"COC(=O)C1=C(C)N=C(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)[C@H]1C
",3.1226,0.672263999676,3.09319514661478
"C[NH2+][C@@H](c1ccc2c(c1)OCO2)[C@H](C)c1ccncc1
",1.8483,0.928985094112,3.7682388589555327
"CC[C@H]1CCCC[C@@H]1C1(C(=O)[O-])CC1
",1.7329,0.693031302886,3.8003796509315086
"COC[C@@H]([NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1)c1ccco1
",0.9391,0.802749032437,3.879299823368586
"COc1ccc(-c2nc(C)c(C(=O)Nc3nc(-c4ccccn4)cs3)s2)cc1
",4.89792,0.48638189374,2.2059340403891583
"CCN1CCO[C@@H](CN2CCN(CCCl)CC2)C1
",0.5635,0.6960392921330001,2.7843158341893797
"CN(C)C(=O)c1ccc(CNC(=O)C2CCN(C(N)=O)CC2)cc1
",0.7953,0.867200303558,1.9677999368571517
"Cc1nc(SCC(=O)N2CCOC(C)(C)C2)c(C#N)c(C)c1C
",2.6080400000000004,0.7932927364300001,2.753850194810063
"CCN1CCO[C@@H](C(=O)N[C@@H](C)c2ccc(OC3CCCC3)c(OC)c2)C1
",2.9145,0.786096758602,3.0757491976436686
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)NCc3ccc(C)s3)C2)c1
",2.97642,0.806136528389,2.9968256996761604
"CCN(CC)c1ccc([C@H]2[NH2+]CCc3[nH]cnc32)c(O)c1
",1.1704,0.800369907711,4.0943189990438364
"CCC1(CNC(=O)[C@H]2COc3ccccc3O2)CCC1
",2.5229,0.916821256791,2.845201052545613
"CC[C@H](C)[C@H]1Nc2ccc(C(=O)N3CCOCC3)cc2NC1=O
",1.9377,0.898747527313,3.1162851789170354
"Cc1cc(NC(=O)[C@@H](C)[NH+]2CCc3nn(C(C)C)c(=O)cc3C2)on1
",0.08882000000000001,0.8402612248319999,4.60806126779517
"Cc1ccc(C(=O)NC2=c3ccccc3=[NH+][C@@H]2C(=O)NCCc2ccc(Cl)cc2)cc1
",0.62792,0.54414914779,3.3307639050316964
"Cc1ccc([C@H](C)N(C)C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc1
",3.59522,0.8731221359469999,2.672992797939566
"C[NH2+]C[C@@H](C)C(=O)N[C@@H](C)CN1CCOCC1
",-1.3474,0.642035211705,3.8974514942674534
"Cc1nc(C)n(-c2ccc(C(=O)N(C)[C@@H]3CCc4ccccc4C3)cc2)n1
",3.51364,0.701691669621,2.7722554063837546
"Cc1cc(Cl)ccc1OCCCNS(=O)(=O)N1CCOCC1
",1.58392,0.7664559495350001,2.1695362604125616
"COCc1c(C(=O)N2CCC[C@@H]2c2cccs2)oc2ccccc12
",4.618,0.664589181616,2.7921914793049822
"COc1ccc(Oc2ccc(C#N)c(N)c2)cc1
",2.94138,0.8296700149519999,1.9071231182996071
"CC(=O)c1cccc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1
",4.0892,0.830103101544,1.7838430696771308
"CC(=O)c1ccc(NCCc2ncc(C)s2)c([N+](=O)[O-])c1
",3.21692,0.495223601002,2.387123726532966
"COc1ccc(-c2noc(-c3nnn(CC(=O)Nc4ccc(C)cc4C)c3N)n2)cc1
",2.84144,0.483713832724,2.365057200105893
"COc1cc(Cl)c(CN2CCC[C@H](c3nnc4n3CCC4)C2)cc1Cl
",3.9193,0.7785057279909999,2.946658153249848
"Brc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1cccs1)N2
",4.755,0.775202344869,3.551999316132465
"Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1
",2.6149400000000003,0.577424687244,4.009642703534469
"Cc1ccc(NC(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)s1
",4.025519999999998,0.614637039431,2.1292196433098147
"CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(C(=O)c2ccoc2)CC1
",3.4985,0.666558420832,2.7079531936199004
"COCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2[C@@H]1c1ccc(Cl)cc1
",4.62022,0.591927065463,2.6980958078897146
"COC(=O)c1ccc(Cn2ccc3ccc(OC)cc3c2=O)c(F)c1
",2.9841,0.677885763242,2.055729477934884
"C[C@@H](NC(=O)NNC(=O)C(C)(C)C)c1noc(-c2ccc(Cl)cc2)n1
",2.8275,0.7194736930910001,2.95723846999193
"CCCN(C(=O)c1ccc(CC)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1
",2.1965,0.577720610965,2.8604610820099694
"CCC1CCC(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2ncon2)CC1
",4.0804,0.808186987488,3.0569850763267707
"C/C(Cn1nnc2ccccc21)=N/OC(=O)c1ccccc1
",2.6642,0.419610810937,2.223759655263681
"CCCC(=O)Nc1ccc(O)c([C@@H](C)[NH2+]CC(=O)NC)c1
",0.5012,0.5626663895880001,3.5310560030924187
"C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC1CC1
",4.1175,0.5315626734409999,2.680125841464561
"Nc1c(O)cc(S(=O)(=O)[O-])c2[nH]ncc12
",-0.2452,0.361957956936,3.544815426496225
"CCC1(CC)[C@@H](NS(C)(=O)=O)[C@@H](C)[C@@H]1OC
",1.3753,0.809079015192,4.229280695986299
"O=C(Cc1ccc(-n2cccn2)cc1)N1CC[C@H]2CCCC[C@@H]21
",3.2059,0.859835647576,2.9043986143503817
"COc1cc(C(=O)Nc2cc(C)ccc2F)cc(OC)c1C
",3.71204,0.910010000364,1.827932587955987
"Cc1nc(S[C@H](C)C(=O)Nc2ccccc2F)c2c3c(sc2n1)CCCC3
",5.13692,0.46695373752,2.7859181436464904
"C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC3(CCCCC3)CC2)C1=O
",3.1656,0.7801114555419999,3.3201532397201685
"O=C([O-])C[C@H]1C(=O)NCC[NH+]1Cc1cccc(C2CC2)c1
",-1.4127,0.739294580227,4.680729373381689
"CC(=O)c1ccc(OCCSCC(C)C)cc1
",3.6572,0.53245226774,1.9390014427243545
"Cc1oc(-c2ccccc2)nc1C(=O)NC12CC3CC(CC(C3)C1)C2
",4.34862,0.8684259478569999,3.5056628122541227
"CC(C)Cc1csc2nc(Cc3nccn3Cc3ccccc3)[nH]c(=O)c12
",4.0187,0.5314302803000001,2.5893472636131687
"C=CC[NH2+]Cc1nc(-c2nc[nH]n2)no1
",-0.8959,0.512707187963,4.638741510412308
"O=C1CCCC[C@@H]1[C@@H]1CCCN1C(=O)c1cc(=O)[nH]c2ccccc12
",2.892,0.907744476009,3.0388441273269446
"Cc1ncc2c(n1)C[NH+](Cc1cc(Cl)c3c(c1)OCCO3)CC2
",1.35082,0.911526114081,4.170053176843823
"OC[C@@H](Cc1ccccc1)[NH2+]C[C@@H](O)C(F)(F)F
",0.0766,0.6997307055390001,4.0229126735001435
"O=C(C[C@@H]1CCOc2ccccc21)Nc1c(O)cccc1F
",3.4262,0.8364008806700001,2.70399126327095
"Cc1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)[nH]n1
",2.32392,0.913401661866,2.7505336204321686
"COc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1OC
",2.8758,0.8044425462800001,2.259447939473345
"CCc1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O
",2.8407,0.478662036143,1.9546040709583432
"COCCNC(=O)CNc1nc2cc(C(F)(F)F)ccc2s1
",2.4896,0.7966878441940001,2.281390191991296
"CN(CCS(C)(=O)=O)C(=O)CCc1ccc(-c2ccccc2F)o1
",2.5213,0.765893165943,2.357344692101908
"Cc1nc(C)c(C[NH+]2CC[C@H](C3CC[NH+](CC(C)C)CC3)C2)nc1C
",0.75756,0.839305665774,5.518296270184088
"C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1(C(N)=O)CCCC1
",2.0167,0.753103408459,2.745664648295108
"NC(=O)c1cccnc1N1CCN(CN2CCCCC2=O)CC1
",0.2725,0.882359298103,2.317276835910896
"CCN[C@@]1(C(=O)OC)CC[C@@H]([NH+]2CCC(OC)CC2)C1
",-0.2461,0.707539841106,4.87626802720108
"CCCc1c(/C([O-])=N/S(=O)(=O)c2ccccc2C)[nH]c(C)c1C(C)=O
",2.28244,0.485113537611,2.9459132338804306
"Cc1cc(F)c2c(c1)CCCN2C(=O)[C@H]1CCO[C@@H]1C
",2.83832,0.784152268603,3.431629565662617
"CCc1cc(NC(=O)Cc2cccc(OC)c2)nn1-c1ccccc1
",3.6245,0.72903844783,2.087041620792027
"COc1ccc(-n2c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3cccnc32)cc1
",3.2135,0.476100870601,2.2744126713703845
"C[C@H](C(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1nncn1C
",0.8942,0.912199277022,3.001726036971826
"CC[C@H](C(=O)N(C)C1CCC(OC)CC1)c1cccc(C(F)(F)F)c1
",4.615,0.735751463335,2.8945255740643265
"C[C@H](NC(=O)c1ccccc1)C(=O)NCC(F)(F)F
",1.4834,0.882022396692,2.2496968108239663
"Cc1nnc2n1CCC[C@@H]2NC(=O)N[C@H]1C[C@@H]1c1ccccc1F
",2.41582,0.908314024687,3.551684430778568
"CC(C)CC[C@H](O)[C@@H]1CCOC2(CCCC2)C1
",3.5229,0.795571877855,3.970331774679447
"CC[C@@](C)(C(=O)Cc1cc(C)nn1C)[NH+](C)C
",0.15332,0.813666747843,4.285274547864811
"CCn1cc(CN2CCN([C@H](C)c3nc(-c4ccccc4)no3)CC2)cn1
",2.8318,0.663825406775,2.77952426157919
"COc1ccccc1NC1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1
",4.0409,0.8346155828630001,2.792403912159921
"CC(C)CN1CCN(C(=O)C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1
",2.4439,0.8363269882690001,2.4219715083967266
"c1ccc([NH+]2CC[NH2+]CC23CCCC3)cc1
",0.0928,0.684705066479,5.613103655648587
"CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)C2CC2)C1
",3.039,0.8251384980840001,3.012860423274329
"COc1ccc(NC(=S)NC(=O)c2ccccc2OC(C)C)cc1Cl
",4.2626,0.730062913519,1.9558733097552368
"CCc1ccc(C2=C[C@H](C(=O)N/N=C/c3ccc(C)cc3)N=N2)cc1
",3.88302,0.633794692114,3.153183153249848
"Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C)c2c1
",4.47654,0.655561224722,2.0867645462867035
"CC(C)[C@H](NC(=O)[C@H](C)OCC1CC1)c1ccccn1
",2.71,0.8289174149169999,3.1037276026256557
"C[C@H]1CN(Cc2cccc(CNC(=O)[C@@H]3CCO[C@@H]3C)c2)CCO1
",1.9485,0.9003978657539999,3.340321888972549
"Cc1ccc(O[C@@H](C)CNC(=O)c2ccc(=O)n(C)n2)cc1
",1.2860200000000002,0.913168083288,2.5420753562271745
"CC1=C[C@@H]([C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)CC2=C1C(=O)N(c1ccc(C)cc1)C2=O
",4.01914,0.65182751682,3.5106111104614652
"Cc1c([N+](=O)[O-])ccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21
",6.0365199999999986,0.392589348514,3.5727140813120624
"COC(=O)c1cc(C(C)(C)C)cc2c(=O)osc12
",2.9386,0.737836653026,3.052947156761145
"CC[C@H](NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1
",3.7753,0.8941835916740001,3.0967488747264507
"COC(OC)[C@H](C)NC(=O)C[NH2+]C(C)(C)C
",-0.5281,0.630670447616,4.179345730132607
"Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C(C)(C)CCl)cc2)n1
",3.38262,0.757205353207,3.2633618696608053
"Cc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)n1
",4.52404,0.5941788495979999,2.184410521784216
"C[NH+](C)C(C)(C)CNC(=O)N1CCO[C@H](c2ccc(Br)cc2)C1
",1.4551,0.832841615185,3.6357395471898966
"Cc1ccc([C@@H](CNC(=O)c2cccc3ccccc23)N2CCOCC2)cc1
",3.95152,0.710079527273,2.4130834110792048
"O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1F)c1cc(F)cc(F)c1
",3.5421,0.485554504299,2.6311058220840766
"CC(C)[C@@H](NC(=O)N1CCC[C@H]1C[NH+]1CCC[C@@H]1CO)c1ccccc1
",1.5973,0.7280750426129999,4.469080888398771
"C[C@H]1Oc2ccccc2C=C1/C=c1/sc2nc3ccccc3n2c1=O
",3.2731,0.522367375601,3.0665724314374128
"CC1(C)C[NH2+]CCN1C(=O)N1CCOCC1
",-0.9038,0.612079669765,3.7734069368867935
"Cc1nc(Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cs1
",5.47262,0.612457959628,2.30544373061411
"CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4[nH]ncc4c3)ccc2Cl)cc1
",4.6681,0.346940769358,2.2027421312378643
"C[C@H](c1ccccn1)[C@H](N)C(F)(F)F
",2.0747,0.8039447831409999,3.3521495163434807
"Cc1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1
",2.57792,0.5961130890590001,2.6067942694281747
"CCC[C@H](C)CS(=O)(=O)N1CCn2c(nn(C)c2=O)C1
",0.1634,0.7962114266949999,3.4981419432338736
"CC[NH+](C)C[C@H]1CCN(c2ncnc3cccc(F)c23)C1
",1.1298,0.927688133374,4.018339973120933
"C[C@@H](O)C1CC[NH+](Cn2nc(-c3ccccc3F)n(C)c2=S)CC1
",1.39039,0.827370142202,4.175221523589055
"Oc1ccc(OCC2CC2)cc1
",2.181,0.743833083475,1.6318564935345348
"CCn1cc(CNC(=O)c2cc(-c3ccccc3)nc3c2cnn3CC)cn1
",3.2646,0.552596651661,2.316041732696851
"Cc1nc2c(-c3cccs3)nc(=O)n(Cc3ccc(Cl)cc3Cl)c2s1
",5.2450199999999985,0.448633415076,2.6600763716045943
"Cc1ccc([C@H](C)N[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1F
",3.94372,0.804914452808,2.811063274484136
"CC(C)Oc1ccccc1CN1C(=O)CNC(=O)c2ccccc21
",2.7504,0.935580921434,2.163693211229837
"C[C@@H](O)CON1C(=O)c2ccccc2C1=O
",0.595,0.772917073426,2.7528655322816764
"CC(C)[C@@H](C)NC(=O)C[NH+]1CCC(CN2CCOCC2)CC1
",-0.2258,0.736242949357,4.040912284185522
"CC[C@@H]1CC[C@H]([C@H]([NH2+]C)[C@@H]2CCOC3(CCCC3)C2)C1
",3.1139,0.830191266731,5.087733567274727
"COc1cccc(CC(=O)N2CCC[C@@H]2c2ccc3c(NC4CC[NH+](C)CC4)n[nH]c3n2)c1
",1.9617,0.538563742989,3.922626808625171
"CC/C(=N\c1cccc2ccccc12)C1=C([O-])CCCC1=O
",3.6897,0.787797787199,2.982314565977965
"CCN(CC)C(=O)COc1ccccc1
",1.9338,0.742317413997,1.5839583935291923
"C[C@H]1CCN(C(=O)c2n[nH]c([O-])n2)[C@H]2CCCC[C@H]12
",0.9191,0.828256962425,4.18293970074785
"CCN(CCC#N)C(=O)c1c(O)cc(F)cc1F
",2.04618,0.897966894382,2.5372442721457613
"Cc1cc(F)ccc1CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O
",-0.6020800000000001,0.809391007251,4.25357955656831
"CC[C@H](NS(=O)(=O)c1cnn(CC)c1)c1ccccc1
",2.3326,0.889854441838,2.580414745431675
"CCN(CC)S(=O)(=O)N1CCC(Nc2cccc(C)[nH+]2)CC1
",1.2720200000000002,0.865464322729,3.3977669889648148
"CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@H](c4cccnc4)[C@@H]32)cc1
",5.1989,0.404996397039,3.6430839834303335
"O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc2c(c1)OCO2
",0.2941,0.8648701496469999,2.3326618187252173
"CC(C)COC(=O)/C(C#N)=C/C=C\c1ccccc1
",3.3489800000000005,0.344171041462,2.360023979808989
"CC1=CC(C)=N[C@@H]1C1=CCN(C(=O)c2cc(-c3ccccc3)oc2C)N1
",3.88872,0.886432806688,3.824142747493207
"Cc1cc(C)n(-c2cncc(N(C)Cc3nc(-c4cccnc4)no3)n2)n1
",2.3605400000000003,0.533904378353,2.7602904588794424
"CCn1ccnc(NCc2cccc(-c3ccccn3)c2)c1=O
",2.9373,0.780001567347,2.1568490726294023
"OCc1cn([C@H]2CCOC3(CCCC3)C2)nn1
",1.4347,0.853683972146,3.8958167236792733
"Cc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)NC4CC4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCC2)cc1
",1.98302,0.653934156209,4.933130760044807
"C[C@H](CNC(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1)C[C@@H](C)O
",1.0951,0.741564650642,3.5549387032740896
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(F)c(C#N)c2)C1
",3.24608,0.831584976302,2.9621281498447343
"CCOc1ccc(N[C@H]2CCC[C@@H]([NH3+])C2)cc1
",2.0503,0.842702169965,3.3305377696941547
"C[C@@H](Cc1ccsc1)N(C)C(=O)c1ccc(-n2cncn2)nc1
",2.427,0.721765765272,3.040255431305781
"C[C@@H]1CCC[C@@H](CCOc2cccc(C(=O)NCC(N)=O)c2)C1
",2.4969,0.8092785424600001,2.7966413919347857
"Cc1ccsc1-c1cccc(NC(=O)COc2ccc(C(N)=O)cc2)c1
",3.83992,0.673516395973,2.006063792997965
"O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCCCC3)ccc21
",3.7669,0.76188555184,2.5182438750622804
"Cc1cnn(Cc2ccc(NC(=O)C(C)(C)N3CC[NH+](C)CC3)cc2)c1
",0.78722,0.846468269342,3.3671683724984347
"CC[C@H]1CCCCN1c1ncnc(Nc2ccc(C)c(C)c2)c1N
",4.18814,0.847430864511,2.7612084993437658
"O=C([O-])c1cncc(Sc2ccc(Cl)cn2)n1
",1.0397,0.837211767016,3.1032233126097863
"Cc1cc([O-])cc(=O)n1CCC(=O)Nc1ccc2[nH]c([C@@H]3CCCO3)nc2c1
",1.98692,0.7055219336130001,3.398051769428175
"FC(F)(F)CC[NH+](Cc1cnn2c1NCCC2)C1CCCC1
",1.9786,0.875387073706,4.652138516018203
"CC[C@](C)([NH3+])CO[C@H]1CCOC2(CCCCC2)C1
",2.2955,0.8400722283159999,4.663770550957503
"Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCCC(N)=O
",0.39382,0.7570722559649999,1.9371355341432521
"O=C(c1n[nH]c2ccccc12)N1CCC(c2nnc3ccccn23)CC1
",2.6254,0.603125309423,2.3961823366165085
"O=C1O/C(=C\N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2[C@H]2OC(=O)c3ccccc32)c2ccccc21
",1.0747,0.601220465766,4.638775695800195
"C#C[C@@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O
",3.5416,0.7845382483650001,3.1762574687288767
"CC(C)CC(C)(C)C(=O)NCCCc1nnc2ccccn12
",2.8504,0.794277851112,2.543854252520932
"O=C(c1ccncc1)N1CCO[C@@H](c2ccccc2)C1
",2.2953,0.840400067969,2.3885471583577327
"COc1ccc(-c2ccnc3c(-c4ccc(Br)cc4)cnn23)cc1OC
",4.843,0.462033066577,2.1592990279252007
"Cc1ccc(C(=O)[C@@H](C)[C@H](C)C(=O)[O-])cc1
",1.19982,0.723570326501,3.1892812016634684
"Cc1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c(C)o1
",2.74814,0.862064268238,2.858932201237645
"CCOC(OCC)[C@H]([NH3+])C[C@H]1Cc2ccccc21
",1.726,0.7548436200049999,3.858705489087917
"CC(=O)[C@H](C)SCCc1ccc([N+](=O)[O-])cc1
",2.8480000000000003,0.5732883814299999,2.6273746694823235
"Cc1ccc(NC(=O)[C@@H](C)[S@@](=O)Cc2ccon2)c(F)c1
",2.3980200000000003,0.920481071496,3.431809654818545
"COCCCC(=O)N[C@H]1CCC[C@@H]1C[NH3+]
",-0.0602,0.627852552629,3.622946064899273
"CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(C)c1
",3.92922,0.841962717032,1.993007904841965
"CC[NH2+]Cc1ccc(S(=O)(=O)N[C@@H]2CCCC2(C)C)o1
",1.2199,0.839271309483,4.189899985191913
"Cc1n[nH]cc1CNC(=O)CSc1ccc(Br)cc1
",2.88912,0.816574690769,2.592751507627081
"CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1
",4.6277,0.7688488151890001,1.8931514130784477
"CCCCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
",2.2128,0.8195858386149999,1.8939855951082285
"Cc1cccc([C@H]2CCCN2c2cc(C)c([N+](=O)[O-])cn2)c1
",3.94814,0.6138818508780001,2.786220720910085
"Cc1ccc(N(C)C(=O)[C@H]2CCO[C@@H]2C)c(C)c1
",2.69124,0.800398286637,3.2642253893557167
"Cc1ccc([C@H](C)N(C)C(=O)N[C@@H]2CCc3c(O)cccc32)cc1
",4.09052,0.859890007651,2.997067055645488
"Cc1nn(C)cc1CN1CCN(C(=O)Cn2ccc(C(=O)[O-])n2)CC1
",-1.36708,0.7010819260979999,2.8098523350777405
"N#Cc1nccn1CC(=O)c1cc(Cl)sc1Cl
",3.00598,0.806257883831,2.9734652725115875
"CN(C)c1nnc(S(=O)(=O)CCC(=O)Nc2ccccc2)s1
",1.4066,0.8634656218600001,2.3388040633658225
"COc1cc(C[NH+]2CC[C@@H](c3ccccc3OC)C2)ccc1F
",2.4153,0.915447903582,3.84592374804022
"COCc1nc(C)cc(N[C@@H]2CCCN(c3ccccc3F)C2=O)n1
",2.67802,0.899512496496,2.9011540904112785
"CC[NH2+][C@@H]1CCC[C@H]1SC[C@@H](C)CO
",0.8524,0.70431948815,5.046867792619612
"O=C(NN1CCOC1=O)c1ccccc1
",0.7836,0.790372186339,2.1534944783745797
"COCCNC(=O)[C@H]1COc2ccc(NC(=O)c3ccc(OC)cc3)cc2C1
",2.2612,0.7170254636679999,2.4861596540435595
"COc1cc(C)ccc1NC(=O)C(=O)N[C@H](C)c1c(C)noc1C
",2.42436,0.839294910556,2.7809074725425127
"CC1=C(C#N)C(=O)N(CCCOC(C)C)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
",5.00738,0.330178514704,2.599836082851056
"Cn1cc([C@@H](CNC(=O)c2ccnc(OC3CCC3)c2)[NH+](C)C)cn1
",0.362,0.777708612251,3.772638702700396
"Cc1onc(-c2c(Cl)cccc2Cl)c1[C@H](O)c1ccc(F)cc1
",5.17762,0.679769014718,2.8028433246624225
"CN(Cc1cc(Cl)cn1C)C(=O)Nc1c[nH]nc1-c1ccccn1
",3.1275,0.752712439723,3.0802821252569874
"Cc1ccc(S(=O)(=O)CCCN2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)cc1
",1.95902,0.778533895519,2.826344210938984
"O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC[C@H]1CCCO1
",1.8772,0.897643821725,2.676118368368717
"C[NH+]1CCN([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc2)CC1
",1.6887,0.553626177579,3.5133953428679336
"Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)no1
",4.4123199999999985,0.320058680865,2.4329672014530086
"O=c1c2ccccc2nnn1Cc1csc([N+](=O)[O-])c1
",1.8095,0.544937455031,2.3776040545007486
"C[C@H]([NH2+]CC1(c2cccc(F)c2)CCOCC1)C(=O)Nc1c(F)cccc1F
",2.7427,0.7889540957060001,3.5523374899734543
"C=CCOc1ccc(OC(=O)C[C@@H]2CCCO2)cc1
",2.7259,0.446806090005,2.5871058605977217
"C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CC(C)(C)C)cc21
",3.9989,0.810415814367,2.5463049675199265
"CC(=O)N/C(=C/c1c[nH]c(-c2ccccc2)n1)C(=O)[O-]
",0.3036,0.798877596968,3.186441619567262
"C[C@@H](c1nc(C2CCCC2)no1)[NH+]1CCSCC1
",1.4199,0.90951696905,4.469256958449735
"COC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2)cc1
",3.18762,0.8484704518009999,2.0860019785085773
"O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1cccc(Cl)c1
",3.1797,0.788879220524,2.1589509111495566
"Cc1cccc(C(C)C)c1NC(=O)N1CCCC[C@@H]1CN1CCCC1=O
",4.12722,0.84729318803,2.819304320130122
"Cc1ccc(-n2c(-c3ccn[nH]3)n[nH]c2=O)cc1C
",1.56754,0.7356804712989999,2.549636123011698
"CCc1noc(CS(=O)(=O)CC(=O)N2C[C@H](C)C[C@@H](C)C2)n1
",1.0513,0.812306850758,3.3918458637216737
"CS[C@@H](C)C(=O)NCc1coc(-c2ccc(C)cc2)n1
",3.01772,0.909494050752,2.6902147454316765
"COCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)C[C@@H](C)C2)SC1=S
",3.2854,0.349571809697,3.614577909408308
"COC(=O)[C@]1(N)CCC[C@@H](Oc2ccccc2CO)C1
",1.3708,0.822240307666,3.2491471480801994
"CC(C)N1CC[C@](C[NH3+])(N2CC[NH+]3CCC[C@@H]3C2)C1
",-1.5559,0.688903704316,5.7920781622863124
"Cc1cscc1-c1nc(C2CCCC2)n[nH]1
",3.49922,0.84279261318,2.8841867732206734
"CC(C)Cn1cc(NCc2cc([N+](=O)[O-])ccc2O)cn1
",2.765,0.626418543717,2.405625052792912
"Cc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
",2.86222,0.6250738082280001,2.10905637451268
"O=C(NCCCOc1ccccc1)[C@@H]1CCCc2ccccc21
",3.6918,0.8037175047669999,2.3150288167438724
"C[C@@H](NC(=O)NC1CC[NH+](Cc2ccccn2)CC1)c1ccncc1
",1.0843,0.772969600652,3.789571166948477
"CC1=C(C(=O)Nc2cc(C(=O)NCCc3c(C)noc3C)ccc2C)SCCO1
",3.50576,0.733006002472,2.659239280495584
"CSc1cc(C(=O)Nc2c(C)cnn2-c2ccccc2)ccn1
",3.54992,0.727916827594,2.3533083044423653
"COc1ccc(C)cc1NC(=O)[C@@H](C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2
",3.09632,0.715426418812,2.959604338594429
"CC(C)c1cc(C(=O)NCc2ccc(Cn3ccnc3)cc2)on1
",2.9728,0.748970222388,2.332547854157242
"O=c1ccc([N+](=O)[O-])cn1CCCOc1ccc(F)cc1
",2.3647,0.465524521831,2.0050058107841906
"CCOc1cc(CNc2cccc(C(=O)NC)n2)ccc1OC
",2.4606,0.820501876382,2.0152926723821185
"CC(C)(C)C(=O)CSCc1cccnc1Cl
",3.5834,0.753493432063,2.4519295129154166
"CC[C@H](C)[NH2+]C1CCN(c2ccc(N3C(=O)CC[C@@H]3C)cc2)CC1
",2.5326,0.8996209636750001,3.9325932290769714
"CCc1ccc([C@@H](CO)NC(=O)c2cnc([C@H]3CCCO3)s2)cc1
",3.0204,0.834207687086,3.2313431700567077
"C[C@H](CCCO)[NH2+]Cc1nc2c(s1)CCC2
",0.8562,0.787916295778,4.1954418472710335
"CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12
",3.5738,0.4847705457680001,2.4687802770820806
"Cc1[nH+]ccn1CCNS(=O)(=O)C(C)C
",-0.06158,0.795733325688,3.91893504188084
"Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)c(N)c1
",0.8461200000000001,0.575489107288,2.166251312739861
"Fc1cc(Cl)cnc1NC[C@H]1CCCC[NH2+]1
",1.4019,0.85304606923,4.229373954294447
"CC(C)CC[C@H]1CCCN(C(=O)[C@@H]2CCO[C@@H]2C)C1
",3.0862,0.7735193306229999,3.5081543596738296
"C[C@H]1CCC[NH+](CCCNC(=O)c2sc3ncccc3c2-n2cccc2)C1
",2.5217,0.641936665082,4.297657046756581
"Cc1nc(C)c(C(=O)NC[C@](C)(O)C(C)C)o1
",1.42824,0.842964635468,3.378968254158516
"CCC(=O)c1ccc(OC(=O)c2cnc([C@@H]3CCCO3)s2)cc1
",3.8065,0.458982174304,2.9300694173197663
"Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C(=O)Nc1ccc(F)cc1
",3.4955199999999995,0.800983812006,2.9309288890357994
"CN(C)C(=O)c1cccc(NC(=O)NCCc2nc3ccccc3s2)c1
",3.3623,0.711366700044,2.053990196324369
"CCOC(=O)c1cnn(-c2ccc(NC(=O)N3CCC[C@@H](C(F)(F)F)C3)cc2)c1C
",4.16362,0.7189845721320001,2.8119619043989754
"COc1cc(Br)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC
",4.77902,0.6681828479199999,3.1985468689434366
"O=C(NCC[C@@H](O)c1ccccc1)c1ccc(CN2C(=O)CCC2=O)cc1
",2.1891,0.737882130321,2.462448613176962
"Cc1ccc(-n2c(C)ccc2C)c(C(=O)NCCCN(C)S(C)(=O)=O)c1
",2.41386,0.7535193000399999,2.3916481707823407
"Cc1cccc(C(=O)NC2=c3ccccc3=[NH+][C@H]2C(=O)N2CCN(c3cccc(C)c3)CC2)c1
",0.27284,0.610474425764,3.433271761458545
"CCOC(=O)N1CCN(C(=O)[C@]2(C)Oc3ccccc3N=C2O)CC1
",1.7264,0.886294662922,3.1392285928102863
"Cc1csc([C@H](C)N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)n1
",1.73422,0.840655979951,3.700049489677708
"O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
",1.1207,0.494183524635,3.1062026046998787
"COc1cc(C[NH+]2CC[C@@H](C)C2)c(Br)cc1O
",1.588,0.8967530925210001,4.582276371517863
"C[C@H](Sc1nncn1C)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
",1.9432,0.6295748454919999,3.3754338526016694
"CCc1[nH+]ccn1CCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1
",-1.1973,0.7130094080930001,4.822594127326943
"CC(C)[C@H](CCc1ccccc1)OC(=O)[C@@H]1COCCO1
",2.6024,0.753959018645,3.1299799731209332
"C[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1cc2ccccc2o1
",3.5045,0.606549867603,2.6974889751676567
"Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1
",3.67084,0.445069935881,2.324176282787919
"O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1csc(=O)[nH]1
",0.9333,0.8860281168449999,2.777164895648296
"CC(C)Cc1cc(C(=O)N[C@@H]2CN(C)S(=O)(=O)c3ccsc32)on1
",2.0398,0.894394577695,3.747949161622664
"CC(=O)N(C)[C@@H]1CCCN(CC[NH3+])C1
",-0.8290000000000001,0.676671448247,3.616336288190444
"CCn1cc(NS(=O)(=O)c2cn(C)nc2C)c(C(=O)NC)n1
",0.10532,0.8313167285780001,2.656563252884281
"O=C(c1csc2nc(-c3ccc(F)cc3)cn12)N1CCCCC1
",3.828,0.6942096517049999,2.228222895821137
"c1ccc(-n2nnnc2COc2cccc3ccccc23)cc1
",3.3945,0.568145736383,1.891050809763133
"CCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C
",3.7448,0.579513053762,2.829940741678195
"O=C([O-])CCCN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S
",2.1804,0.576344689481,2.6610078114136027
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1/[NH+]=C/c1cccc(OC)c1O
",1.74,0.7932492900779999,4.519781806717782
"CC(C)Cc1ccc(C[NH2+][C@@H]2CCC[C@@H](S(C)(=O)=O)C2)cc1
",2.3043,0.874186345876,3.9862988145413465
"CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C)n[nH]1
",3.38792,0.8911724222830001,2.3395479725713706
"Cn1ccc2cc(C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc21
",2.9455,0.871667172232,3.177947524263997
"CC(=O)c1cc(N)ccc1[N+](=O)[O-]
",1.3796,0.325544175609,2.050629795257695
"CCc1ccc(CCCC=O)nc1
",2.1656,0.511011985627,2.2905570057260825
"O=C(c1ccc(F)cc1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1
",4.9279,0.617508089927,2.63614480361621
"CNC(=O)CC1CCN(C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)CC1
",2.1874,0.8658645016240001,3.973623807267343
"CN1N=CC2=N[C@H](c3cc4c(cc3Cl)OCO4)N[C@H]21
",1.3688,0.851934397071,4.350429142367128
"Cc1cc(Br)ccc1C(=O)N1CCC[C@@H]1[C@H]1CCCC1=O
",3.73132,0.7917853039980001,2.983883219535535
"O=C(Cc1cccc(F)c1F)N[C@H]1CC[NH2+]C2(CCC2)C1
",1.272,0.8766345380670001,4.247867754448198
"Cc1ccc2c(c1)[C@H](c1ccccc1)CC(=O)O2
",3.43602,0.54996994288,2.488346307562161
"Cc1nc(C(=O)Nc2cccn(Cc3ccccc3)c2=O)ccc1C#N
",2.724,0.784251694537,2.2262101547443263
"O=C([C@H]1C=C(c2ccccc2)N=N1)N1CCCCCC1
",3.2645,0.7989583610619999,3.0659221257632083
"COc1ccc(S(=O)(=O)N(C)[C@H](C)CC#N)cc1
",1.61788,0.820274416312,2.5498367661420414
"Cn1cc(C[C@@H]2CC[NH+](Cc3cccc4c3OC(C)(C)C4)C2)cn1
",1.7811,0.935338125486,4.459581297147008
"Cc1[nH+]cnc(N2CCCC[C@@H]2C(=O)[O-])c1C
",-0.37866,0.7261622031910001,4.526014169944856
"COc1ccc([C@@H]2CC([C@@H]3C(=O)[NH+]=c4ccc([N+](=O)[O-])cc4=C3c3ccccc3)=NN2)cc1OC
",0.7582,0.411820523852,4.152216107785783
"CC[C@@H]1C[NH+](CCC2CCCCCC2)CCN1C
",1.9558,0.756883471934,4.3545134946570085
"C[C@@H](c1ncc(C(C)(C)C)o1)[S@@](=O)Cc1nc2ccccc2s1
",4.5917,0.661144107634,3.780800212201058
"Cc1ccc(F)cc1NC(=O)C(=O)NCc1cccc(CO)c1
",1.88132,0.758464400072,1.8987020325892183
"CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3c(-c4ccc(C)cc4)c(C)nn32)cc1
",4.08764,0.623926042769,2.9347693208521197
"CC(C)C[C@H](Cn1nnnc1CC1CC1)C(=O)[O-]
",0.0378,0.7018756050820001,3.638694007115354
"C[C@]12CCC(=O)N1[C@H](C(=O)NCc1ccc(Br)cc1F)CS2
",2.6584,0.864657642577,3.2723230263950667
"Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3C2=O)no1
",3.54094,0.452243398981,2.3768435055765758
"CN(C(=O)NC1CC[NH+](C2CC2)CC1)[C@H](c1ccccc1)c1ccc(F)cc1
",2.7662,0.815197486127,3.747049269428176
"COc1ccc(CNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1
",2.32642,0.905890881798,1.9789512361766413
"CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](C)c2cccs2)c1=O
",3.2656,0.8126334548370001,2.967935915348473
"Cc1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1S(C)(=O)=O
",3.24402,0.871462320492,2.0471829103847874
"CC(=O)N(C)c1cccc(NC(=O)NC[C@@H](c2ccc(C)cc2)[NH+](C)C)c1
",1.98502,0.732864490051,3.3939712364995835
"O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C\c1ccco1
",3.7255,0.729293119796,2.3877791603073066
"CC(=O)NCc1ccc(C(=O)OCCc2cccnc2)s1
",2.1787,0.833210629436,2.2085697742783243
"CC[C@@H](C)[C@@H](N[C@@H](C)c1cc(F)cc(F)c1)C(=O)OC
",3.2031,0.8034488586480001,3.1808879749660037
"CCCc1cc(NC(=O)NCCc2c(F)cccc2F)n(C)n1
",3.015,0.8495368602850001,2.372311888358448
"CC(=O)N[C@@H]1N=C(C(=O)Nc2ccc3[nH]c(C)cc3c2)CS1
",2.02232,0.813455584915,3.3655482643344032
"CCOc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1OCC
",3.8953,0.747037906665,1.7856520921645327
"Cc1ccccc1-c1nc(C(=O)O[C@H](C)c2nccs2)cs1
",4.49302,0.632465135177,2.8599846698643567
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)NN[C@]1(C)CCS(=O)(=O)C1)C2
",1.5822,0.685218944033,5.035869605611723
"Cc1cc(C)c(NC(=O)CSc2nncs2)c(Cl)c1
",3.53914,0.8565629451700001,2.337995532784314
"CCc1nnc(NC(=O)c2ccc(Oc3ccc(C)cc3)cc2)s1
",4.45352,0.7133180079979999,1.8710695932876769
"Cc1cc(NC(=O)C(=O)NCc2cccnc2Oc2cccc(F)c2)no1
",2.56432,0.667327642189,2.3378870007990606
"C[C@@H](c1ccncc1)[C@@H](O)c1cc(Cl)ccc1Cl
",4.2255,0.877080227941,2.97392947098837
"CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N3C[C@H](C)O[C@@H](C)C3)c2c1C
",2.35882,0.7310499555050001,4.328874322078538
"CCn1c([C@H](C)NC(=O)C/C=C/c2ccc(F)cc2)nc2ccccc21
",4.476,0.680937240306,2.7044866144370734
"CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1ccccc1Cl
",2.2106,0.822791620232,2.946047944998403
"Cc1ccccc1SCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",3.54522,0.673104074458,2.5634369994036934
"CCCn1c(C2CCC(C[NH3+])CC2)nc2c(F)cccc21
",3.1011,0.912051731062,2.8848828512014
"Clc1cccc(-c2noc(Cn3nnc(-c4cccc(Cl)c4)n3)n2)c1
",3.7452,0.52628927599,2.279674839970109
"CC(=O)N1CCC(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@@H]32)CC1
",2.6721,0.7441417825100001,3.2161875635416024
"N#CCOc1c(-c2ccc(Cl)cc2)oc2ccc(Cl)cc2c1=O
",4.66918,0.660738452911,2.2337615481217625
"CC[C@@H](NC(=O)C[C@H]1SC(N)=NC1=O)c1nc(C)cs1
",1.36562,0.864652569154,3.5253152949333484
"O=C(NCCC[NH+]1CCOCC1)c1ccccc1O
",-0.5728,0.650390741579,3.440629363104936
"CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl
",5.221,0.6460427513699999,2.8452510103927047
"COc1ccc(Cl)cc1COC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1
",3.9721,0.686485467092,2.253677457028777
"O[C@H](COC1CCOCC1)Cn1nccc1-c1ccncc1
",1.5016,0.884040490917,3.059502877810257
"CC(C)(C)c1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1
",3.9826,0.815106249662,2.271181565846973
"Cc1ccc(-n2cc(C=O)c(-c3ccco3)n2)c(C)c1
",3.56164,0.664454388781,2.319231584865122
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
",1.68642,0.644998589956,2.271644224024873
"CC(C)c1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1
",3.503,0.810981966717,1.7879917044040674
"CCCC[NH2+]C[C@H](C)Oc1ccc(Cl)cc1Cl
",3.1242,0.751242196815,3.624184710043058
"CCCc1cc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)n(C)n1
",1.3573,0.868155632964,3.4324859858024563
"Cc1cc(C(=O)[O-])ccc1-c1ccc(C(=O)N2CCCCC2)cc1
",2.65162,0.8694752268200001,2.179088912587304
"CCOC(=O)C(=O)Nc1cc(-c2ccco2)nn1-c1nc(C)c(CC)c(=O)[nH]1
",1.58802,0.507760326016,2.8634513316449124
"O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",3.5526,0.509343149452,2.9007392550026387
"CC1(C)CC[C@@H]([S@@](=O)c2ccc(F)cc2)[C@@H]1[NH3+]
",1.7324,0.8668816114550001,4.313191452776263
"Cc1ccc([C@@H](O)C[NH+]2CCC(OC[C@H]3CCCO3)CC2)cc1
",1.27132,0.839169903459,4.1818413036189686
"CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1cc(Cl)ccc1O
",4.07252,0.628822014834,2.3041409555399603
"COCCn1ccc(Nc2ncnc3ccc(Br)cc23)n1
",2.9788,0.760403226622,2.3873051588937084
"Cc1cc(O[C@@H]2CCO[C@]3(CCSC3)C2)ccc1N
",3.01072,0.836312096557,4.1454091363634085
"Cc1ccc(S(=O)(=O)N2CC23CCCCC3)cc1
",2.70222,0.767518133111,2.7597537910289205
"CCCC1=NN(c2nc3ccccc3s2)C(=O)/C1=C\NC[C@@H]1CCCO1
",3.4515,0.774302062956,3.2046663660510344
"Cc1cscc1-c1noc([C@@]2([NH3+])CCC[C@@H](C)C2)n1
",2.75382,0.913186740881,4.3697783731363575
"[NH3+][C@@]1(C(=O)[O-])CCC[C@@H](Oc2ccccc2[N+](=O)[O-])C1
",-0.3532,0.618051117213,4.021256833394887
"N#CCCN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
",1.26628,0.6214721373250001,2.068442316651206
"Cc1cccc(O[C@H](C)C[NH2+]Cc2ccc([S@](C)=O)cc2)c1
",2.26332,0.8526255023,3.8775066329524432
"COc1ccc(CN2CCOC[C@H]2C[C@H](O)c2cccs2)cc1OC
",3.0898,0.809106655595,3.1551845119423287
"CC[NH+]1CCC[C@@H]1CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1
",1.03062,0.8375130602799999,4.004801743568492
"C#CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cccc(F)c21
",2.7733,0.654279033642,2.5474776098030163
"C[C@@H]([C@@H](C)N(C)C(=O)NCC1(C)Cc2ccccc2C1)S(C)(=O)=O
",2.2545,0.885756960368,3.706336512448013
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1c1ccccc1C(N)=[NH2+]
",-1.2031,0.493987624257,5.131271734801004
"C[C@H](C1CC1)N(C(=O)CSc1n[nH]c(=O)n1C)C1CC1
",0.99,0.806067145902,3.1849368150287454
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cs1
",5.30204,0.321481217502,2.682976999852265
"C#CCN(Cc1csc(COC)n1)[C@H]1CCS(=O)(=O)C1
",0.9118,0.741622511739,3.4331622729042035
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccc(N2CCSCC2)cc1
",2.281,0.925798412392,3.1951746617985965
"CC(C)N(C)c1ccc(NCc2cc(Cl)cs2)cc1F
",4.9973,0.800814602529,2.5861339772096184
"Clc1ccc(-c2nccc(-c3cc(-c4ccccc4)no3)n2)cc1
",5.119,0.501308571664,2.072974949168783
"CC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccc(O)cc12
",3.4765,0.678457492238,2.589357400106211
"Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(Br)c3)c12
",4.806019999999998,0.512446467726,2.3108666207920265
"CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CC[C@H](C)C3)cc1
",3.8835,0.8096293414010001,2.5609161220268533
"CS[C@H]1CC[C@@H](NC(=O)COc2ccc(Br)cc2F)C1
",3.3673,0.8563944110539999,3.0856685766516296
"CCN(C(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1C
",4.25622,0.857102539431,1.879383852941068
"Cc1ccc(Cc2nc3nc4c(c(N5CCN(c6cccc[nH+]6)CC5)n3n2)CCCC4)cc1
",3.0430200000000003,0.482611065465,3.3509584708298323
"Cc1nc2n(n1)CCC[C@H]2NC(=O)Nc1cncc2ccccc12
",2.79132,0.754916852036,3.0900499408434428
"C=Cc1ccc(CN2C=N[C@@H]3C(=O)NC(N(C)Cc4ccccc4)=NC(=O)[C@@H]32)cc1
",2.0551,0.8357982653489999,3.84444890063268
"C[C@H]1CC(=O)c2c(OCc3ccc(C(N)=O)cc3)ccc(F)c21
",3.1935,0.928196335413,2.63280606504704
"Cc1ncccc1NC(=O)NC[C@](C)(O)c1ccccc1
",2.41922,0.8073582463179999,2.6102815023032893
"Cc1nc(NC2CC[NH+](CC(=O)NC3CC3)CC2)c(C)c(C)[nH+]1
",-0.44124,0.7151161726749999,4.539847224896912
"C[C@H](Nc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
",3.907,0.647337195647,2.1583610129924966
"COC(=O)[C@@H]1C[C@H](O)CN1c1[nH+]cc(C(F)(F)F)cc1Cl
",1.2855,0.841758183494,4.302480192901154
"Cc1cc(C)c2c(C(=O)N3CCc4nnc(CNC(=O)c5cccc(F)c5)n4CC3)cc(C)nc2c1
",3.51916,0.465595348053,2.6275127655718986
"Cc1ncc(C[NH2+]C[C@@H]2CCC[C@H](O)C2)n1-c1ccccc1
",1.79522,0.8906998378190001,3.95597970987552
"O=C(COc1ccccc1)N[C@H](Cc1ccccc1)C(=O)N1CCCC1
",2.4153,0.8325748489929999,2.1864147466178387
"C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc(Cl)s3)cc2)C[C@@H](C)O1
",3.4716,0.695144320056,3.0498371740747023
"CCC(CC)C(=O)Nc1cccc(SC(F)F)c1
",4.376,0.7464354033399999,2.1870810460861065
"COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2C)n(C)c1=O
",1.22834,0.62498802748,2.5622318445981485
"C[C@@H](C(=O)N(C)[C@H](C)c1ccncc1)c1ccsc1
",3.4662,0.83656999365,3.2483259783613203
"CCc1ncc(C(=O)Nc2cccc(C(C)=O)c2)c(C)n1
",2.80232,0.870162305326,2.019859270299545
"C[C@H]1C[C@@H](N[C@@H]2CCN(CC(F)(F)F)C2)CC[NH+]1Cc1ccccc1
",1.8486,0.845110651144,4.500964849981012
"CCCc1ccc([C@H](NC(=O)CNC(=O)NC)c2cccs2)cc1
",2.8352,0.717026581625,2.5987544269455767
"C[NH2+][C@]1(CO)CCC[C@H]([NH+]2CCCC(C)(C)C2)C1
",-0.4418,0.653472278639,6.05835787552294
"CN(Cc1nc(-c2ccncc2)no1)C(=O)[C@@H]1CCc2ccccc2C1
",2.8951,0.7189051872810001,2.8075604956056917
"NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
",2.5328,0.8276877789049999,2.1250688951574443
"CCc1nc([C@H]2CCCN2C(=O)c2ccc(=O)n(CCOC)n2)no1
",0.8124,0.773808905414,3.0706622160884174
"CC(=O)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2csc(Nc3ccccc3Cl)n2)CC1
",2.8354,0.7509567441380001,2.8115522290672104
"CCc1ccc(C(=O)/C=C/c2cnc(N3CC[NH+](C)CC3)nc2)o1
",0.8628,0.662031169754,3.6417779544916895
"CN(Cc1cccc(Cl)c1)C(=O)NCc1ccc(N(C)C)c(F)c1
",3.8867,0.859625937208,2.1196439928012065
"COCc1nc(C(=O)Nc2cc(C(=O)N(C)C)ccc2C)cs1
",2.55202,0.9108415189,2.1399969158309755
"COC(=O)[C@@H]1C[C@H]2C(=O)CCC[C@H]2N1
",0.2591,0.627198420032,3.7358855440989034
"c1ccc2c(c1)SC[C@@H]2C[NH2+]C12CC3CC(CC(C3)C1)C2
",3.4081,0.886618414136,5.164509554498103
"CC(C)[C@@H](NC(=O)Cc1csc(-c2cccc(F)c2)n1)c1ccccn1
",4.4002,0.67072376635,2.76195937950984
"Nc1ccnc(-c2ncccc2CO)c1
",1.2181,0.77505869657,2.4152769470686746
"O=C(Nc1ccccc1-n1cccn1)N1C[C@@H]2CCCC[C@H]2C1
",3.5262,0.900924963068,2.9586348134454017
"C#CCN(CC#C)C(=O)c1cccc(OCc2csc(C)n2)c1
",2.73912,0.763497986327,2.6491653351040116
"CC[C@@H]1CCC[C@@H](Oc2ccc(F)cc2[C@@H](C)O)C1
",4.2266,0.8481380779440001,3.1364687283240467
"CCOC[C@H]1CCCN(C(=O)N[C@@H](C)Cc2cccs2)C1
",3.1372,0.865031464659,3.0550676654286253
"COCC(=O)Nc1cc(C)ccc1N1CCCN(Cc2ccc(F)cc2)C1=O
",3.55132,0.8074990593699999,2.1753415271358847
"CCc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)o1
",2.5056,0.940726545989,2.0644208918549527
"Clc1ccccc1C1(C[NH2+]C2Cc3ccccc3C2)CCOCC1
",3.119,0.895474654312,3.1930176360593574
"CC(=O)Nc1cc(NC(=O)N(C)CC(C)(C)O)c(F)cc1F
",2.1578,0.798842005986,2.490335502935745
"CCC[NH2+][C@H](C)C(C)(C)CN(C)c1ccccc1F
",2.65,0.80199439761,3.842498620778717
"O=C(Nc1cccc(Cn2cccn2)c1)c1ccc(C(F)(F)F)nc1[O-]
",2.6711,0.7714413680419999,2.6584672133835774
"Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C\c3ccccc3)cc2)cc1
",3.55972,0.4838539291790001,1.8539875446626637
"O=C(Cc1cc(Cl)c2c(c1)OCCCO2)OCc1cn2cc(Cl)ccc2n1
",4.0883,0.587391306367,2.6288762576960103
"COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(F)cc3)c2=O)cc1
",4.5631,0.399898214289,2.23957544085391
"NC(=O)Cn1cc(C[NH+]2CCC[C@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21
",1.0802,0.509339336137,3.973764705779191
"CCS[C@@H]1CCCCN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)C1
",2.2408,0.859275482458,3.352201330717912
"O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(nn(-c3ccccc3)c1O)N2
",3.8711,0.656260277957,3.2905271036575483
"COc1cccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
",2.6976,0.7372735480529999,2.218972894652044
"C[C@@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1nc2ccccc2[nH]1
",2.7391,0.678437842022,3.3050375038436077
"CCCCN(C(=O)c1cc(F)cc(F)c1)[C@@H]1CCS(=O)(=O)C1
",2.3942,0.832703519573,2.7883248896445783
"CC[C@](C)(C(=O)NC1CCCCC1)N(C)C(=O)[C@@H]1CCC(=O)N1
",1.341,0.810069492287,3.48868348829996
"Cn1ncnc1CCNC(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1
",2.1322,0.884790148853,3.122478287113565
"COc1cc2c(cc1OC)CN(C(=O)COc1ccc(-c3ccc(C#N)cc3)cc1)CC2
",4.206180000000002,0.5649736985580001,2.1668523778474427
"O=C([O-])c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)c(F)c1
",-1.8538,0.684250102886,4.0499155037212935
"O=C(CC1CCC1)NCc1ccccc1NS(=O)(=O)c1ccccc1
",3.2938,0.783624832588,1.914498040076968
"O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CC[C@@H]2CCCC[C@@H]2C1
",4.038,0.642759402086,2.86496711131406
"Cc1ccc(NC(=O)C(C)C)cc1NCC(=O)N1C[C@@H](C)O[C@H](C)C1
",2.63722,0.856060931447,2.930776140901605
"COc1cc(CNS(=O)(=O)c2ccc(Br)s2)cc(OC)c1OC
",3.0149,0.734926342385,2.182328783962845
"CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1
",2.9342,0.501884894381,2.870707888029637
"COc1cc(C[NH+]2CCC(n3cccn3)CC2)ccc1OCc1ccncc1
",2.2857,0.685648135367,3.356377146145517
"CCn1ncnc1[C@H](C)NC(=O)c1cn(CC)c2nc(C)ccc2c1=O
",1.82722,0.759260285329,3.070467175767634
"CCOCC(=O)N1CCO[C@H](c2cccc(OC(F)F)c2)C1
",2.2244,0.809635785185,2.8050403238877517
"CC(C)c1c(N)nnn1-c1cc(F)cc(F)c1F
",2.3902,0.8395646293610001,2.8684096567611466
"O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1O
",3.5922,0.8289279489129999,1.7532324798486163
"Clc1ccc(-c2nnc3n2N=C(c2ccco2)CS3)cc1
",3.5496,0.707960166488,2.5925319579011514
"O=C(N[C@@H]1C=C[C@H](CO)C1)c1c[nH]nc1-c1ccccc1Cl
",2.3969,0.757955782993,3.7324692703150806
"Cn1c(CO)cnc1SCc1nc2cc(Cl)ccc2n1C
",2.7448,0.746462109338,2.5456652631961845
"C[C@H](O)C[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)COC2
",2.484,0.89792297769,3.235397665428625
"O=C(NCCCc1nnc2ccccn12)Nc1ccc2c(c1)COC2
",2.5138,0.700203519501,2.4590859555113624
"Cc1ccc(O[C@@H](C)C(=O)NC(N)=O)c(C=O)n1
",0.16472,0.759407248312,2.9695886892189662
"COC(=O)N(C)CC(=O)N1C[C@@H](C)C[C@H](C)C1
",1.1891,0.739544716904,3.0389113960677814
"O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",0.6748,0.7745114617739999,2.0436292585413174
"C[NH+](C[C@H]1CCN(Cc2ccccc2)C1)[C@H]1C=CCCC1
",2.1319,0.8175388273049999,4.087979538945825
"Cc1ccc(N)cc1NS(C)(=O)=O
",0.94872,0.708211070678,1.8954510622260197
"CCOCCNC(=O)N(C)Cc1cccs1
",1.926,0.778941085088,2.1666746291944854
"Cc1occc1C(=O)NC1CC[NH+](C[C@H](O)c2ccc(F)c(F)c2)CC1
",1.37692,0.758013778055,3.9047555319320177
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)N[C@@H]1CCC[NH+](C)C1
",-1.8584,0.554168883497,5.941776010921197
"CCC1(CC)[C@@H](NC(=O)N[C@@H]2CCN(C(C)=O)C2)[C@H](C)[C@@H]1OC
",1.7461,0.814897290153,4.137233724386982
"CC(C)(Oc1ccc(Cl)cc1)/C([O-])=N/S(=O)(=O)Cc1ccccc1
",2.7862,0.577815716823,2.655305531262746
"CN(C(=O)C1CC1)c1ccccc1C(=O)OC[C@@H]1CCCCO1
",2.7853,0.7789811286660001,2.6864785835381633
"O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(c2ncccc2F)CC1
",2.673,0.866978559874,2.8098431127227386
"C[C@@H](Cc1ccco1)C(=O)[O-]
",0.2081,0.638731897623,3.4083910995242803
"COc1ccccc1C(=O)Oc1c(Cl)cc(Cl)cc1C=O
",4.0337,0.466229991795,2.07736139231546
"CCC(C)(C)N(C)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O
",2.2303,0.7473478794930001,3.2297505362008847
"Cc1cc(NCC2(O)CCCCC2)ncc1Br
",3.25962,0.885468405767,2.5700281203020943
"c1cn2cc(-c3c[nH]nc3-c3ccsc3)ccc2n1
",3.4529,0.590862357632,3.0517655427148
"CC(=O)C[C@]1(O)C(=O)N(CCCOc2ccccc2C)c2ccc(C)cc21
",3.2858400000000003,0.749860555942,2.722702263526612
"Cc1cnc([C@H](NC(=O)NCCCn2cc[nH+]c2)C2CC2)s1
",1.90772,0.769523758688,4.1814989555786415
"COc1ccc(NC(=O)c2nc3ccccc3nc2Cl)cc1
",3.5441,0.783926998458,1.8901057747691752
"CCC[C@@H]1CCC[NH+](Cc2ccc([N+](=O)[O-])c(N)c2)CC1
",2.1621,0.497673875815,4.350550233877127
"CC(C)(CC1CCOCC1)C(=O)N[C@@H](CO)c1ccco1
",2.2721,0.8459658493340001,3.236629872577081
"Cc1ccc(C)c(-n2ncc([C@H](C)[NH2+]CC[C@@H](C)[S@](C)=O)c2C)c1
",2.57906,0.834000059349,4.4467137387281435
"O=C(CCc1cc(Cl)cs1)N1CC[C@@H](CSc2ccccc2)C1
",4.9749,0.644680639741,2.9298221779919285
"CS(=O)(=O)[N-]c1ccc(OCC/[NH+]=C/c2ccccc2O)cc1
",0.9355,0.5906882054899999,3.8933423765241297
"O=C(/C=C/c1ccco1)Nc1nnc(-c2ccsc2)o1
",3.043,0.7373394241399999,2.5912086245961308
"O=C1CC2(CCCCC2)[C@@H](c2ccc(F)cc2)C(=O)N1
",2.9063,0.79426330109,3.3968320586876457
"Cc1nn(-c2ccccc2)c(C[NH+]2CCC[C@H](C(=O)N(C)C)C2)c1C#N
",0.9355,0.903564427348,4.1767312056929935
"CCCCC(=O)Nc1ccc(NC(=O)c2cnccn2)cn1
",2.2526,0.854271756743,2.0858288516922503
"Cc1ccn2cc(-c3ccc(NC(=O)[C@@H]4CCO[C@H]4C)cc3)nc2c1
",3.67322,0.7728500874619999,3.2202037427115595
"O=C(Nc1ncccc1OC(F)F)c1ccc(-c2ccccc2)[nH]c1=O
",3.2906,0.721299032245,2.277628034162205
"Cn1c(O)c(/N=N\C([S-])=[NH+]\c2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21
",1.4428,0.258378472636,3.7096786654728593
"O=C(c1cccc2[nH]ncc12)N1CCN([C@@H]2CCC[C@@H]2O)CC1
",1.2341,0.8849290546490001,3.069244977556972
"CNC(=O)c1ccc(Cl)c(NC(=O)C(=O)N[C@@H](C)c2ccccc2Cl)c1
",3.1689,0.6866962629469999,2.460163112929065
"O=S1(=O)CCC[C@@H]([NH2+][C@H]2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)C1
",-0.5884,0.762139293765,5.754384342509215
"C[C@@H](CNc1ncnc2sccc12)CC1(C)OCCO1
",2.8924,0.910882863341,3.440923110342625
"CCOC(OCC)[C@H]([NH3+])Cc1ccc(I)cc1
",1.8433,0.606667733503,3.549830863889212
"CC[NH+](CC)CCNC(=O)N[C@@H]1C[C@@H](C)N(c2ccccc2)C1
",0.8777,0.709396796398,3.9989923978519455
"Clc1cnc(N2CCN(Cc3cscn3)CC2)c(Cl)c1
",3.1671,0.8535639045010001,2.361607307327777
"COc1cccc([C@@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccccc4C)[C@H]32)c1OC
",5.07742,0.414579074246,3.6392138076883067
"Cc1cc(C(=O)Nc2ccc3ncccc3c2)sc1Br
",4.61952,0.702481197945,2.162111746808442
"COc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2cccc4ccccc24)C(=O)N3)cc1
",3.6289,0.507191840929,2.990836005290987
"C[NH2+]C1CC(c2ccc(CC(C)C)cc2)C1
",2.3243,0.79962826016,2.976656517306374
"O=C(N[C@H](Cn1cccn1)c1ccccc1)c1cccc(-n2cnnc2)c1
",2.6351,0.572814624576,2.8282153789112257
"COc1ccc(OCCNS(=O)(=O)c2cc(C)ccc2C)cc1
",2.66934,0.787155255795,1.7955503498969099
"COc1ccc([C@@H](O)CN[C@H](C)c2cncc(F)c2)cc1OC
",2.6221,0.818392285793,2.9145285775856737
"CCc1nc2ncc3c(n2n1)C[C@@H](c1ccccc1C)CC3=O
",2.90782,0.724019835974,3.0696952914456404
"NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3ccccc3c2Br)cc1
",2.9874,0.557369281206,2.031933932199177
"CC(C)c1nsc(NC2CCC(C(=O)OC(C)(C)C)CC2)n1
",3.9739,0.8190770582279999,2.6330287418021427
"C[C@@H](C(=O)[O-])N1C(=O)/C(=C2/SC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21
",2.6010000000000004,0.534034969657,3.2906226078252
"O=C(NC[C@H]1Cc2ccccc2O1)c1ccc([O-])nn1
",0.2837,0.885820106159,3.1966005639235284
"CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@](O)(C(C)=O)[C@@]4(C)CC[C@H]32)C1
",4.2809,0.700814044469,4.211680663057543
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)CCc1ccco1
",3.9552,0.781560886284,2.552700276749181
"O=C(NCCCN1CCCC1=O)c1cc2cc(Br)ccc2[nH]1
",2.6727,0.7984177067749999,2.264850829714229
"COc1ccc(S(=O)(=O)N(C2CC2)[C@@H](C)C2CC2)cc1OC
",2.6554,0.770377839436,2.7964650200226737
"C=CCn1nns/c1=N/CC(=O)Nc1cccc(C(F)(F)F)c1
",2.0838,0.848708537674,3.0303135710507574
"C[C@@H](SCc1noc(C(C)(C)C)n1)C(=O)Nc1cccc(Cl)c1
",4.2809,0.8327886809020001,2.8210340526844018
"C[C@H](C(=O)Nc1ccc2ccccc2c1)[NH+](C)CCS(C)(=O)=O
",0.7261,0.8316319190420001,3.64439337840985
"CCCn1nnnc1NC/C=C/c1ccc(Cl)cc1
",2.8618,0.875452647648,2.451102649818223
"COC(=O)c1cc(NCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)ccc1F
",3.51844,0.757775310028,2.4572417694837756
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1
",1.7258,0.78110251625,4.004225070904504
"Cc1nc2cc(NC(=O)C(=O)NC[C@@H]3CCC[C@H](C)C3)ccc2n1C
",2.7627200000000003,0.837573424928,3.0490147317225484
"COC(=O)c1cc(C(=O)NN2Cc3ccccc3C2)n(-c2ccccc2)n1
",2.3195,0.7220680212649999,2.422691050595418
"C=CCn1nnnc1S[C@H](C)C(=O)Nc1ccc(C)cc1Cl
",2.94022,0.641878757717,2.7674907408425597
"C[C@@H]1C[C@@H]1NC(=O)NCCc1ccccc1F
",2.0758,0.8288426974619999,2.650281281501496
"C[C@@H]1CCN(C(=O)c2c[nH]nc2-c2ccccc2F)C[C@H]1O
",2.0587,0.8959950424619999,3.3838599828283744
"Cc1ccc(-n2nnnc2CNC(=O)C2CC2)cc1C
",1.30534,0.919804898786,2.0978570041826465
"CCOC(=O)N1CCN(c2cncc(C#N)n2)CC1
",0.62678,0.790357712157,2.4182002255757986
"N#CCCCS(=O)(=O)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1
",2.71228,0.7518771411130001,3.055788322461825
"CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)[C@@H]2C(=O)C[C@H](c3cccs3)CC2=N1
",4.751,0.615839667516,3.9261195129402995
"Cc1cc(Br)ccc1C(=O)Nc1ccc2c(c1)COC2
",4.040019999999998,0.8686952221140001,2.0831813824359724
"COc1ccc(N(C[C@@H]2C=c3cc(OC)ccc3=[NH+]C2=O)C(=O)[C@@H]2CCCO2)cc1
",-0.4469,0.7263585312180001,4.098392192224806
"CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2c[nH]c3ccccc23)C1
",4.2087,0.807161692504,3.871365591100263
"NC(=O)c1ccc(N2CC[NH+](C[C@@H]3C[C@@H]3c3ccccc3)CC2)cc1
",1.2941,0.8744071344700001,3.8568456815945953
"COc1ccc(CC(=O)N[C@@H]2CC[C@@H](C)[NH2+][C@H]2C)cc1
",0.8567,0.8707434709630001,3.806058475691693
"COc1ccc(-c2noc(CN(C(=O)c3ccccc3OC)C(C)C)n2)cc1
",3.8046,0.600488831069,2.104508810485447
"Cc1c(NC(=O)N[C@@H](CCCO)c2ccccc2)cccc1[N+](=O)[O-]
",3.53852,0.5156441018069999,2.5418046367663294
"CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(C)c(F)c2)C1
",3.59602,0.8617156372299999,3.0541073780153587
"O=C(Nc1ccccc1C(F)(F)F)C(=O)N1CCc2cc(F)ccc2C1
",3.3679,0.6096704364100001,2.2419641048482752
"O=C(C#Cc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)C1
",2.833,0.633799675375,2.642622296656468
"NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1
",1.6517,0.799181330103,1.7924753586188586
"Cn1cc(N2CC[C@@H](Nc3ccc(CO)cc3)C2=O)cn1
",1.1298,0.895068280518,2.8542574605822963
"Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1
",4.2629199999999985,0.360932416696,2.422524112710001
"CCOC(=O)NC(=S)NN
",-0.5193,0.286334493977,2.629571733539418
"NC(=O)[C@H]1CCCN(C(=O)c2cscn2)C1
",0.4806,0.831848056708,2.7845407770369204
"CCCNC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2Br)CC1
",1.5988,0.660503194647,3.2276194555737288
"CCN(CC(C)(C)O)C(=O)[C@]1(CC)CCC[NH2+]C1
",0.3594,0.763642760037,4.47638484306512
"CCS(=O)(=O)N[C@H](C)COc1cccc(C)c1
",1.70162,0.8503278435860001,2.496263632693026
"Cc1c([C@H]2CC[NH2+][C@@H]2CC(C)C)cnn1C
",1.19392,0.8290129527169999,4.672698184680453
"C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)C1
",3.1252,0.885426720447,3.0035414525081987
"C[NH2+][C@H](C)C(C)(C)C[NH+](C)[C@H]1CCC[C@H](C)C1
",0.6877,0.7202372784909999,5.744403510921197
"C[C@H]1CCC[NH+](CCN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)C1
",0.2994,0.719997850612,4.326920167373522
"C=CC[C@H]([NH3+])[C@@]1(C)CCCO1
",0.7421,0.611389846115,4.959295919755221
"Nn1c(SCc2nc(-c3cccc(F)c3)no2)nnc1-c1cccnc1
",2.5353,0.421481464266,2.3970989226620425
"COc1ccccc1NC(=O)CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12
",3.971,0.336056544084,2.2602741541830813
"N#Cc1c(N)nc2cc(-c3ccccc3)nn2c1-c1ccccc1
",3.51718,0.599899601047,2.2931662105834256
"COc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Cc1ccccc1
",3.9418,0.662847953855,1.8027923547892453
"CCOCCCNC(=O)C1CCN(C(=O)c2cc(F)ccc2C)CC1
",2.5291200000000003,0.767762224059,2.007258049363456
"C=CCOc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@H](C)CCC)cc1
",4.5265,0.6544053494659999,3.989604176874964
"Cc1cc(CNc2ccc(C(=O)[O-])c(F)c2F)sc1C
",2.6187400000000003,0.940433844716,2.8932952825709237
"CNC(=O)[C@@H]1CCCCN1C(=O)c1ccc(Br)nc1
",1.5848,0.847195867527,2.635363625474355
"O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1cccc(NC(=O)C(F)(F)F)c1
",3.2606,0.6167539976899999,2.551220268613159
"O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1
",0.8861,0.567456785721,3.904493202003911
"Cc1ccc(S(=O)(=O)[C@@]2(Cc3ccccc3)C=CCCC2)cc1
",4.49032,0.742031037465,3.017644242494592
"c1cc([C@@H]2C[C@H]2C[NH2+]C2CC2)ccc1C1CC1
",2.3933,0.797038642626,4.0020451480301045
"C[C@@H]1CCCC[NH+]1CCNC(=O)C1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1
",1.6297,0.531655230338,3.9092836819322856
"COc1cccc(NC(=O)[C@@H](OC(=O)c2cn3ccccc3n2)c2ccccc2)c1
",3.8797,0.4799586053710001,2.650692753524924
"Cc1cc(Cl)ccc1NC(=O)COc1cccc(Br)c1
",4.42842,0.8440398694679999,1.6770204657211083
"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1cccnc1N1CCCCC1
",2.4219,0.8712049333059999,2.6923812301729253
"O=C(NCc1ccccc1Cn1ccnc1)c1cc2c(s1)CCCCC2
",4.1918,0.66210516674,2.342707411541584
"CC[NH+](CC)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)[O-])N2C(C)=O)cc1
",1.3366,0.6796489830419999,4.36997434147091
"CCn1nc(C)c(CN(C)C(=O)c2ccc3c(c2)OCO3)c1C
",2.52074,0.868477596805,2.2651924172046023
"CC(C)CN(CC(C)C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
",3.2489,0.720620366222,4.260333633414486
"CCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
",1.9769,0.8486944670300001,2.734539622312587
"N#Cc1ccc(C(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)[n-]1
",0.69298,0.890013664064,3.435815916566675
"CC[NH+]1CC[C@H]2CC[C@@H](C1)N2Cc1occc1C
",1.2295200000000002,0.879999442163,5.644219340637737
"COc1cc(F)ccc1NCC(C)(C)C(=O)[O-]
",1.0223,0.845992990971,2.6281158126097868
"Cc1cccc(NC(=O)C(=O)NCC2CC[NH+](Cc3cccs3)CC2)c1
",1.60632,0.704601742095,3.277054720232893
"COc1ccc(C)cc1C[NH+]1C[C@@H](c2cc[nH]n2)[C@H](c2ccccc2)C1
",2.69282,0.741202991704,4.415929355998736
"CC(=O)c1csc(NC(=O)COc2ccc(F)cc2Cl)n1
",3.1557,0.844142917075,2.0576879175143965
"COCCCOC1CN(C(=O)N[C@H](C)c2ccc(Cl)cc2)C1
",2.8479,0.778198312535,2.591460728232219
"Nc1cc(S(=O)(=O)[N-]c2ccc(F)cc2Br)ccc1F
",3.7036,0.822825861966,3.2950645133401544
"CCCC1=C(C(=O)OCC)[C@@H](c2ccc(F)cc2)NC(=O)N1
",2.7969,0.816905497081,2.6638534142347416
"C[NH+](CCS(C)(=O)=O)Cc1ccccc1C#CCO
",-0.9103,0.720996802141,4.027795505568136
"COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)nc12
",3.96062,0.522814341025,2.88297865946914
"O=C(N[C@@H]1CCOc2ccccc21)c1ccc(N2CCOCC2)nc1
",2.1718,0.93147839508,2.613830190671885
"O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccc(Cl)c1
",5.4653,0.34927459969,2.0523614391253027
"C[C@@H]1CC[C@@H](c2nc(=O)c(-c3ccccc3F)c([O-])[nH]2)C1
",2.5532,0.920688770059,3.5435752664716507
"Cc1cc(C)n(-c2ccc(CN(C)[C@H](CCO)c3ccccc3)cc2)n1
",4.04464,0.6742687312710001,2.6419263233767833
"CCCNc1ccnc(C(=O)Nc2ccc(Br)c(C)n2)c1
",3.62172,0.843020736448,2.3097174144347767
"Cc1cccc(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)c1C(=O)[O-]
",-0.5163800000000001,0.744281762475,4.32135381692334
"CC(=O)Nc1ccc(C)c(NC(=O)N2[C@@H](C)C[C@@H]3CCCC[C@@H]32)c1
",4.1383199999999984,0.823624797211,3.1839445715463017
"CCOc1cc2c(cc1CNC(=O)c1ccc3c(c1)nnn3CC)O[C@@H](C)C2
",3.1033,0.701922567856,2.8748748463512523
"CONC(=O)[C@H](c1ccccc1)C(C)C
",2.1038,0.7708449361949999,2.575987034000949
"Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH]c([O-])n3)ccc2C)c(C)c1
",1.82186,0.570349042607,2.6873124942766515
"c1ccc2c(CSCc3nc(C4CC4)no3)cccc2c1
",4.5336,0.662551405475,2.2395153325909782
"Cc1cnn(C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)c1
",1.78502,0.93791685243,2.1475953457960384
"CN[C@@H]1C(=O)Nc2cc(N3C[C@@H]4CC[C@H](C3)O4)c(Br)cc21
",2.0293,0.859516371078,4.646909191882728
"O=C1Nc2cc(Br)ccc2N[C@H]2CCCCC[C@H]12
",3.762,0.7433985698209999,3.1729439680297897
"c1ccc2c(c1)CCC[C@@H]2[NH+]1CCCN2CCCC[C@@H]2C1
",2.2071,0.833452968867,4.288133278754404
"COC(=O)[C@@]1(NC2CC2)CC[C@@H](Sc2cccs2)C1
",3.0565,0.837995972281,3.877839911597897
"CCc1c(C)nn([C@H]2CCC(C)(C)[C@@H]2O)c1C
",2.7843400000000003,0.8519955695029999,3.604077549913935
"O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1
",1.4081,0.661060497577,3.2365483109328723
"CC[C@@H](C(=O)N1CCc2c(N(C)C)nc(N(C)C)[nH+]c2C1)n1cccn1
",0.7602,0.8023186619320001,4.217840252690712
"CCCN1C(=O)c2c(NC(C)=O)c3cc(OC)ccc3n2C[C@]1(C)C(=O)NC1CCCC1
",3.2916,0.708584693346,3.1869068185011216
"Cc1cc(C)c(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)c1
",1.67976,0.814156201197,3.2219427713822077
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(F)cc1
",2.0167,0.835245016056,2.5040476774996083
"CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCC(=O)Nc1cccc(Cl)c1)C2=O
",3.4799,0.815362681317,3.7288673352193267
"C[C@@H](C[C@H]([NH3+])C(=O)[O-])C1CCOCC1
",-1.2004,0.654108432003,4.517894630688594
"COc1ccccc1[C@H](O)c1c[nH+]cn1C1CC1
",1.7274,0.898238718151,3.7560361439700967
"CC(=O)c1cccc(NC(=O)Cn2cc[nH+]c2)c1
",1.1435,0.830057191612,3.0838018513312813
"C[C@@H](C(=O)[O-])[C@H](C)[S@](C)=O
",-0.8606,0.569538730237,4.961675508514231
"CCS[C@H]1CCCCN(C(=O)N[C@@H]2CCCn3nc(CC)nc32)C1
",2.9926,0.8964305941249999,3.7163277854413215
"CC(C)(C)[C@@H]1CCCC[C@]1(O)[C@]1(C#N)CCOC1
",2.88408,0.7731287489219999,4.311390170656377
"C[C@]12CC[C@H]3c4ccc(O)cc4/C(=N\OCC(=O)[O-])C[C@@H]3[C@@H]1C[C@@H](O)[C@@H]2O
",0.5081,0.6760029244499999,4.674240171088532
"CC(C)CN(C)[C@H]1CCC[NH2+]C1
",0.3,0.662327895528,4.561508967991532
"Cc1noc(C)c1CN1CCN(C(=O)CC2CCCCC2)CC1
",2.90604,0.8488649562780001,2.2027523603864214
"CCS(=O)(=O)N1CCc2cc(-c3csc(-c4ccccc4O)n3)ccc21
",3.8949,0.714130097005,2.4325795934137653
"C=CCn1c(CCCc2ccc(OC)c(C)c2)n[nH]c1=S
",3.61901,0.6112568061429999,2.4116650024399906
"CC(C)C[C@@](C)(NC(=O)c1c(O)cc(F)cc1F)C(N)=O
",1.6903,0.7785032713009999,3.096774896479733
"CC[C@@H]1CCC[C@H](N2CC(=O)NC2=O)C1
",1.507,0.7089305807899999,3.1547680429212512
"C[C@@H]1C[C@H]([NH3+])CN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1
",1.7268,0.895134379753,3.454498960975184
"NS(=O)(=O)c1ccc(-n2ccnc2-c2ccc(O)c(C(=O)[O-])c2)cc1
",0.2558,0.702090246741,2.6522144468789826
"CC[C@@H]1CC[C@@H](N(CC)Cc2nc3ccccc3c(=O)[nH]2)C1
",3.3237,0.904510947751,3.140095643941456
"Cc1cc(C)n(-c2nc(-c3ccccn3)cc3n[nH]c(=O)n23)n1
",1.28214,0.608801225059,2.751288724022784
"COc1ccc(-c2nnc(SCC(=O)c3ccccc3Cl)n2C)cc1
",4.1191,0.462021176667,1.9501060574117448
"COc1ccc(CC(=O)NCc2nc(-c3cccnc3)n[nH]2)cc1OC
",1.7428,0.6758547078020001,2.2208941048482758
"Cc1ccsc1C(=O)NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
",0.48272,0.627810178538,3.4036250753839745
"C[C@H](Cc1ccsc1)NC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1
",2.9147,0.847621448005,2.6935049568333054
"Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)n1
",3.0177400000000003,0.5434624744100001,2.1370128574470275
"C=CCC[C@H](C)OC(=O)c1csc(NC(C)=O)n1
",2.613,0.633904406993,2.9474940071153544
"Cc1cc2nc(N(CC[NH+](C)C)C(=O)COc3ccccc3)sc2cc1C
",2.46964,0.680285259892,2.9602316298542157
"COc1cccc(C[NH2+]C[C@H]2CCCO2)c1OC(C)C
",1.7248,0.833361869561,3.581473927039541
"C[C@@H](Cn1cc[nH+]c1)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1
",1.4902,0.714886140678,3.793031174919016
"CCOc1ccc(CNC(=O)c2cc3c(n(-c4ccc(F)cc4)c2=O)CCCC3=O)cc1OC
",3.8329,0.556455019518,2.3674416693460927
"CC(C)(C)OC(=O)NC[C@@H]1CCC[NH+](C2CCSCC2)C1
",1.7016,0.839588257271,4.5714714855068515
"CC[C@@H](CCO)NC(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",1.6378,0.7153632462139999,2.9429516001176967
"CC(C)c1ccccc1NC(=O)N(C)[C@@H](C)c1ccccc1F
",5.174,0.797207368662,2.4740494372997865
"CC(C)Oc1ccc([C@H](C)NC(=O)NC(CO)CO)cc1
",1.1872,0.615596999458,2.571898918072176
"CCc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1N
",0.86906,0.643998991482,2.6783077670539304
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",0.1467,0.783256309733,2.548007057458172
"N#Cc1cc(F)ccc1CSc1nnc(Cc2ccccc2F)o1
",4.1025800000000014,0.628161893108,2.3991338073345005
"Cc1cccc([C@H]2CCC[NH+]2CC(C)(C)C)n1
",2.15592,0.83110549247,4.65302137970117
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",4.1467,0.417982778638,2.9314894173535753
"Cc1nc(-c2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2)cc(=O)[nH]1
",3.35342,0.6262533684699999,3.017906774521755
"CCC[C@@H](CS)CN1CCN(C)C(=O)C1=O
",0.6331,0.5796143249360001,3.3355875033338807
"Cc1cc(C)n(-c2cc(N3CCCCC3)nc(-c3ccccc3)n2)n1
",3.93644,0.703698164805,2.1823193078310155
"Cc1cnc(NC(=O)NCC2CCC2)s1
",2.37312,0.82998803017,2.2183265253973232
"O=C(CC[NH+]1CCCC[C@@H]1Cn1cncn1)N1CCc2ccccc21
",0.6949,0.886813376068,4.224803119010933
"O=C(COCc1ccccc1)NNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
",1.7868,0.82073668574,3.7454389767142375
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",4.066,0.855035820878,3.2135528386197008
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",1.6676400000000002,0.673733153874,2.429128598814005
"O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(C(=O)N2CCCC2)C1
",3.8129,0.8694328361139999,2.5669963161069407
"CN(C(=O)COc1ccc(C#N)cc1Cl)C(c1ccccc1)c1ccccc1
",4.8384800000000014,0.57841287164,2.1494558138934323
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",2.13762,0.762444338106,2.805707354435701
"COc1ccccc1NCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
",1.3113,0.6874512725599999,3.241517974834567
"Nc1c(Cl)cc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
",3.5566,0.808366824635,2.020482994617307
"N#CCCN(Cn1ncc2cc([N+](=O)[O-])ccc21)C1CC1
",2.28008,0.600948839134,2.6955064626746736
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",2.2781,0.863845294091,3.0521846536945976
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",2.2492,0.815457069082,2.8646886660275865
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",2.6715,0.542760903919,2.698615974896912
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",4.2949,0.714926664966,3.0746740929427303
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",2.37102,0.921292699416,1.7194270141854968
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",4.49958,0.619702934095,2.5725916574604035
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",3.2355,0.8909434876700001,2.954162281338768
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc(C)sc1C
",2.42436,0.943812762781,4.487292477750532
"Cc1cc(Br)c(O)c(C(=O)N[C@](C)(CC(C)C)C(N)=O)c1
",2.48302,0.7552638679539999,3.021190281095117
"CCN1CCN(C(=O)CC(C)(C)C)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O
",4.0342,0.7246803374709999,2.9996705102509558
"C[NH+]1CCC[C@H](NC(=O)NC[C@@](C)(O)c2ccco2)C1
",-0.5366,0.623127342898,4.838860398768617
"CC(=O)Nc1ccc(Cl)cc1NCc1noc(-c2ccoc2)n1
",3.5535,0.724013420853,2.521805507239568
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",3.61342,0.7866004667800001,2.9767288775863463
"COc1ccc(N[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)cc1F
",2.9599,0.658817285337,2.6718615598432542
"C[NH2+][C@@H](c1ccc2c(c1)C(=O)NCC2)[C@@]1(C)CCCO1
",0.7759,0.8703348865809999,4.356819718930404
"CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1nc2ccccn2c1[N+](=O)[O-]
",-1.1301,0.533463936646,4.240897823579518
"[NH3+]C1(CC(=O)N2CCC[NH2+]CC2)CCC1
",-1.6632,0.600704828,4.618972679243476
"Cc1n[nH]c2ncc(NC(=O)N[C@@H]3CCC[C@@H]4OCC[C@@H]43)cc12
",2.3454200000000003,0.793794402365,3.781741092768924
"C[C@@H]1CCN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C[C@@H]1O
",2.521,0.8810174556679999,2.8237205357776496
"C[C@@H]1CCC[NH+](CCCNS(=O)(=O)c2ccc(F)cc2Br)C1
",1.5714,0.726755476865,4.264572458929743
"Cc1cnc(CC[NH+](C)Cc2cccc(O)c2)s1
",1.41452,0.8647116042990001,4.053744741255165
"CC(C)CS[C@H]1CCC[C@]([NH2+]C2CC2)(C(N)=O)C1
",1.2681,0.7729612558560001,4.776496660941276
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)C1(c3ccc(F)cc3)CC1)CC2
",1.1353,0.881619979698,5.066148010523171
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",3.665,0.458461859025,2.3306300009079517
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",2.694,0.8349497068520001,2.2495632912857118
"CCCCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1
",4.668,0.685745807638,1.816451045748261
"CC(C)[NH+]1CCCN(C(=O)NCc2cnn(-c3ccccc3)c2)CC1
",1.0809,0.8852949516140001,3.6420196917113854
"Cc1ccc2[nH]cc(CCC(=O)Nc3cnn(C[C@H]4CCCO4)c3)c2c1
",3.4231199999999995,0.699252473628,2.8146967304235058
"O=C(CCC1=NC(=O)C2=C3CCC[C@@H]3SC2=N1)NCc1ccccc1OC(F)(F)F
",3.9147,0.7074788918639999,3.720619999585152
"O=C(/C=C/c1ccc2c(c1)OCO2)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
",2.6479,0.342933685286,2.4002176826988286
"NS(=O)(=O)N1CCN(c2nccs2)CC1
",-0.5314,0.793341295009,2.3859144374852352
"Cc1cc(C)c(NC(=O)CNc2ccc(NC(=O)CC(C)C)cc2)c(C)c1
",4.64706,0.637598479702,1.9901766894887487
"Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",1.16392,0.63237209103,2.414947557246876
"CCCC(=O)c1ccc2ccccc2c1O
",3.5282,0.775009288748,1.8195700138098692
"Cc1ccc(N2C(=O)[C@H]3SC(N)=C(C#N)[C@@H](c4ccco4)[C@H]3C2=O)cc1
",2.6705,0.8181596499220001,3.609701384727037
"CC(C)N(C)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
",1.3491,0.846808962429,2.2224833571867566
"CCN(CC)C(=S)SCC(=O)N(C)c1ccccc1
",3.0093,0.771178822931,2.3366939139387193
"CC/[NH+]=C(/NC[C@](C)(O)c1cnn(C)c1)N[C@H]1C[C@@H]1C
",-1.3283,0.420783862617,4.819406552614769
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",4.00592,0.728489846542,2.7130039449984054
"Cc1ccc(F)cc1NC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1
",4.0651199999999985,0.798783314814,2.56016850644159
"Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
",2.38994,0.7730686628650001,2.3522774133709152
"C/C(NC1CC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
",1.291,0.655901165375,2.2352075942611584
"COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4cc(C)on4)[C@H]3c3ccc(C(C)C)cc3)oc12
",4.44642,0.365867912432,3.386185736534431
"[NH3+]Cc1c(F)cccc1Oc1ccc(F)cc1F
",2.6381,0.894717080811,2.56051204137653
"O=C(CCSc1nc2ccccc2[nH]1)N1CCOCC1
",1.9039,0.879532411946,2.144198455104606
"CCCCN1C(=O)N[C@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O
",2.6803,0.771129204003,2.8702121716195386
"C#Cc1cccc(N(C(=O)[C@H]2Cc3ccccc3O2)C(C)C)c1
",3.4130000000000003,0.796875634859,2.9501604770292875
"CC(C)CC[C@@H](C)[NH2+]CCC(=O)N(C)C
",0.8528,0.682067623896,4.030843290314992
"Cc1ccccc1S(=O)(=O)Cc1nnnn1-c1ccc(OC(F)F)cc1
",2.54602,0.6519526721019999,2.3760075716554425
"O[C@H]1CCC[NH+](Cc2csc3c2CCCC3)C1
",1.1665,0.821383683567,4.76499416529855
"CCOC(=O)C1CCC(Nc2ccc(Cn3cccn3)cc2)CC1
",3.4652,0.807756352331,2.141252144649359
"Cc1ccccc1NC(=O)C[C@@H](C)[NH2+][C@H]1CC(=O)N(CC(F)(F)F)C1
",1.43872,0.8164041107209999,3.8897179961052237
"C=CCN1C(=O)[C@@](Nc2ncccc2C)(C(F)(F)F)N=C1c1ccccc1
",3.53552,0.795764731027,3.259261032757381
"CNc1nc(-c2cnn(C)c2C)nc(COC)c1Br
",2.13612,0.935860073614,2.7770575234061745
"COc1cc(OC)c(NC(=O)[C@H](C)NC(=O)c2cccs2)cc1F
",2.6614,0.834792469923,2.493837972811475
"Cc1ccc2c(CC(=O)N[C@@H](C)Cn3cc[nH+]c3)coc2c1C
",2.41264,0.7863231202140001,3.8455379918221855
"CC[C@H](NC(=O)N1CCNC(=O)CC1)c1cccc([N+](=O)[O-])c1
",1.5774,0.654610414585,2.781243324662423
"Cc1cc(C)n(-c2ccccc2NC(=O)[C@H]2CCC(=O)N2)n1
",1.7062400000000002,0.912520827279,2.695593177485769
"Cc1cccc(-n2c(C)cc(=O)cc2C)c1C
",3.07118,0.7247624657359999,2.170217417960957
"C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1
",1.4557,0.5938855682190001,2.46101357383435
"Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](C(=O)[O-])O2)c(C)c1
",0.6391600000000001,0.898446258363,3.4366058435662765
"O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Br)c(F)c1
",4.4666,0.7841489854189999,1.8538577367183533
"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C)o2)n2ncnc2N1
",3.76052,0.712282234427,3.1888961778466367
"O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",1.16,0.583954475683,2.475220495876705
"Cc1cccnc1CNC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1
",3.48832,0.794718462295,2.9246433192381307
"Cc1cccc(NC(=O)CN(C)C(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1C
",3.82124,0.809852578764,2.3901308269052297
"COc1ccccc1[C@H]1CCCN1CCc1nc2ccccc2c(=O)[nH]1
",3.3113,0.754134750377,2.6873685927716835
"CCC(=O)Nc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1
",1.3059,0.809301708828,3.201972567970288
"CCN(C(=O)OCc1ccccc1)C1CCN(C(=O)CCl)CC1
",2.8749,0.7695968081029999,2.1732112522637745
"CCc1ccc(-c2nc(CC(=O)N3CCCN(C(C)=O)CC3)cs2)cc1
",2.9958,0.821651643906,2.1248263709605433
"C[C@@H]1C[C@@H](CC(=O)NCCCCC(N)=O)CC(C)(C)C1
",2.6107,0.7024333501369999,3.1480708660289185
"COc1ccc(C[NH+]2CCC[C@@H]2C(N)=O)cc1[N+](=O)[O-]
",-0.364,0.58843542085,4.328087602625655
"C[C@H]1OCC[C@@H]1C(=O)N1CC=C(c2ccccc2Cl)CC1
",3.3807,0.8218249050800001,3.3190238192747783
"CC(=O)Nc1ccc([S@@](=O)Cc2nnc(Cc3ccccc3)o2)cc1
",2.9266,0.7282519831470001,2.8332119994036944
"Cn1cc([C@@H]2CCCN2C(=O)c2ccc3[nH]cnc3c2)cn1
",2.2737,0.789956491751,2.9544540723368846
"COCCC[NH+](C)[C@H]1CCCN(Cc2noc(C)n2)C1
",-0.10638,0.729846023635,4.3401120266227124
"COc1cccc(N2C(=O)N=C(O)/C(=C/c3ccc[nH]3)C2=O)c1
",2.53,0.8501010086319999,2.7728562226779765
"CC[NH2+][C@@H](c1cnn(C)c1)[C@](C)(CC)N1CCOCC1
",0.5454,0.844163109358,4.417327367860421
"C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](c1ccccc1)c1nccn1C
",2.4442,0.7069191107100001,2.6863414054358774
"CCC[NH2+][C@@H](CO)CSc1ccncc1
",0.508,0.680676511609,4.217060518882488
"O=C(c1ccccc1)c1cc(Cl)ccc1N1C[C@H](C(=O)[O-])CC1=O
",1.6738,0.798342552538,2.8253641183077693
"Cn1cc(C#N)cc1C(=O)Nc1ccccc1OCc1cccc(Cl)c1
",4.381480000000002,0.69817490573,2.203534271168442
"CCOC(=O)c1sc(Cc2ccc(OC)c(OC)c2)nc1C
",3.23622,0.752478831717,2.0304048199862543
"O=C([O-])c1cc(S(=O)(=O)C/C(Cl)=C/Cl)ccc1Cl
",1.7962,0.850379454242,3.2581424309018976
"C[C@@H]1CC=C2[C@H](C1)[C@@H](c1ccccc1Cl)[C@H](C#N)C(=N)C2(C#N)C#N
",4.60281,0.717555835914,4.366653850876012
"Cc1cc(C)cc(C(=O)NCC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)c1
",2.14764,0.932889506327,3.162156632952442
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1
",2.5736,0.895516000326,3.4122736810866723
"CC(C)C[NH+]1CCN(CCc2nc(-c3ccccc3)no2)CC1
",1.1356,0.879292409584,3.3325735272792296
"COc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(Cl)cc5)nn4ccn23)c(OC)c1
",4.4454,0.319540548469,2.5140306999583384
"COc1ccc(C(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2)c(OC)c1
",3.1010000000000004,0.897173459411,2.7398557470452527
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Oc3ccccc3CC)cnc21
",2.2764,0.5619644415649999,2.327197034247643
"O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2
",3.0012,0.757702015172,4.060109983991142
"CN(CC1CCCCC1)C(=O)C[NH+](C)[C@@H]1CCSC1
",1.0453,0.827598579217,4.36082965518764
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)c(C)c1
",3.81628,0.671082079914,2.3482791926072526
"Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3c(F)cccc3F)C2)n1
",5.24892,0.5803572824459999,2.815844915517508
"COc1ccc([C@H](NC(=O)NCC(=O)NC2CC2)C2CC2)cc1
",1.7241,0.721834783047,2.5134219304316545
"CC[C@@H](C(=O)N1CCN2C(=O)NC[C@@H]2C1)/C(N)=N/O
",-1.005,0.277138553338,3.704646124615648
"Cc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
",3.35212,0.497736723088,1.8423390976963123
"Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1
",4.384519999999998,0.5598873518190001,2.7919146865190143
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2cc[nH+]cc2)CC1
",2.9236,0.811258511561,3.3871443395987098
"CCN(CC)C(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)CC1
",4.0869,0.502081831735,2.569074792296384
"C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1
",2.0293,0.873328445338,3.207227967867592
"Cc1nc(C(=O)N(C)C2CCC(=O)CC2)cs1
",2.0352200000000003,0.8127999383840001,2.5523124083544677
"COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)c1O
",2.56812,0.388620706186,2.7892966003249478
"COc1cc(F)cc(CNC(=O)NNC(=O)c2cn(C)c3ccccc23)c1
",2.4702,0.616637616948,2.2318273788420715
"CC[C@@H](Oc1ccccc1F)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.3526,0.856511597793,3.349307378015359
"C=CCOc1c(CN2CCN(C(=O)CC)CC2)c(C)nn1C
",1.34752,0.752658461072,2.590942524904285
"CC(C)COC1CCN(C(=O)Nc2cccc(SC(F)F)c2)CC1
",4.6702,0.7182032348720001,2.3755581771243466
"Cc1ccc(N2CC[C@@H](Sc3nnc(C4CC4)s3)C2=O)cc1
",3.62152,0.836201245441,3.0367758786555665
"CCOc1cc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)ccc1C
",3.93298,0.693355721761,2.2760096541457138
"COc1cc([C@H]2C(C(N)=O)=C(C)Nc3nnnn32)ccc1OCc1c(F)cccc1Cl
",2.8274,0.595762040844,3.237864599455444
"CC(C)CC[NH+]1CCN(C(=O)C2C[C@H](C)O[C@H](C)C2)CC1
",0.9632,0.850799459445,4.7707075872045746
"CCc1c(OC(C)=O)cc(C(F)(F)F)cc1C(F)(F)F
",4.2119,0.445934126004,2.4582406822692673
"O=C(c1nc2sccn2c1C[NH2+]C(c1ccccc1)c1ccccc1)N1CCCC1
",3.4848,0.510650286253,3.0322567466534887
"CC(C)OC(=O)c1ccc(Br)c(Cl)c1
",3.6677,0.750359597169,1.877051895463449
"CC1(C)[C@@H](Nc2ccc(C(N)=O)nn2)[C@@]2(C)CC[C@@H]1C2
",2.2022,0.887614385777,4.481744653555283
"COc1ccc(-c2nc(C(=O)OCC(=O)NC(C)C)cs2)cc1
",2.5001,0.820446154206,1.9820190998969096
"Cc1ccc2sc(NC(=O)[C@H]3CCCCN3S(C)(=O)=O)nc2c1C
",2.66574,0.900951196396,2.761255455328957
"O=C(c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.9275,0.507832862251,2.980250366317477
"O=C(OCc1ccc(F)cc1)c1cn(-c2ccccc2)nn1
",2.7634,0.6909227693880001,1.9090949918021425
"Cc1nc(Nc2cnccn2)cc([C@H]2CCC[NH+]2C2CCOCC2)n1
",1.2174200000000002,0.881157645068,4.5779829526907685
"C=CCO[C@H](C)C(=O)N1CCC[C@H]1c1ccccc1OC
",2.9498,0.7487786516439999,2.934532241699811
"COc1ccc(NC(=O)[C@H](C)[NH+]2CCC(CO)CC2)c([N+](=O)[O-])c1
",0.2176,0.5206078820160001,3.834737273510776
"CCOC[C@H]1CCCN(C(=O)Nc2ccc(OCC)cc2)C1
",3.3657,0.859772036416,2.394527527007215
"C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN(CCC(=O)NC)C2=O
",2.1901,0.6920702183290001,3.281889298779501
"CN(C)c1ncc2c(n1)CN(C[C@H]1CCCO1)C2=O
",0.6774,0.815577390851,3.166100732392594
"Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCO2)c(Br)c1
",1.99122,0.830922471565,2.5238507344426626
"NC(=O)c1ccc(N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)nc1
",2.6326,0.765586671407,2.6441494617358683
"C[C@@H](C(=O)N[C@H](C)c1ccccc1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1
",1.8915,0.566493079141,3.722799792033628
"O=C(Nc1ccc(F)cc1OCC(F)F)C(=O)N1CCC[C@@H](CO)C1
",1.639,0.789435614322,2.923887417463895
"CCC1(c2[nH+]n(C)c(N)c2-c2ccccc2)CCCC1
",3.3102,0.897304515948,3.2700251071323283
"COc1ccc(COC(=O)c2ccnc(F)c2)cn1
",1.9813,0.625789190233,2.1475361230116974
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(CNS(C)(=O)=O)cc1
",1.0993,0.863687814928,3.0278624399644345
"CC/C(C)=N/N=C1/NC(=O)[C@H](CC(=O)[O-])S1
",-0.5001,0.551831204825,4.589137771670195
"CCc1nc(CSc2nc(N)c(C#N)cc2C#N)cs1
",2.71836,0.867355808644,2.787380630556271
"C[C@@H](C(=O)Nc1cccc(-c2ccccc2)c1)[C@H]1Sc2ccccc2NC1=O
",5.0412,0.6311619077239999,2.9438660341035625
"C[C@](O)(c1cccc(Br)c1)[C@@H]1CCO[C@]2(CCSC2)C1
",3.9589,0.839105780463,4.559005574951134
"CC[C@H](CCO)NC(=O)N[C@@H](C)c1cccc(Cl)c1
",2.8612,0.746496622773,2.8130257104144625
"Cc1ccc2[nH]cc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
",2.90552,0.516907314814,2.163169697715104
"COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
",2.65952,0.925672101927,1.7714512349518756
"Cc1ccccc1-n1nc(-c2cccnc2)c2c3c(cnc21)C(=O)N(C)C3=O
",3.0167200000000003,0.502050137311,2.539370429278048
"COc1ccc(CNC(=O)N2CCC[C@H]2c2ccc(F)cc2)c(OC)c1
",3.8896,0.8533899056450001,2.434490356640815
"CC[NH+]1CCC[C@H]1CNC(=O)NCC1([NH+](C)C)CCOCC1
",-1.9535,0.489081041054,5.508378096972294
"CCn1nc(C)c(Br)c1C[C@H](CO)c1cccc(Cl)c1
",3.94592,0.849808544655,2.8922308942828234
"O=C([O-])c1ccc([C@H]2CCCN(C(=O)Cc3csc4[n+]3CCCN4)C2)cc1
",1.1634,0.811820513601,3.864550334532528
"CC[C@@H]([NH2+][C@H](C)[C@@H](C)O)c1cccs1
",1.5319,0.773302428904,4.617655148583487
"Cc1noc(C)c1CN(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
",2.04224,0.7824343122130001,2.7581786533432595
"O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)Nc1ccccn1
",3.9363,0.5827257311540001,2.420670576835983
"Cc1ccccc1COc1ccc([C@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)cc1
",4.76874,0.6405156077440001,3.5338981281206583
"COC(=O)[C@@]1(NC(=O)[C@H]2CCO[C@H]2C)CCC[NH+](Cc2ccccc2)C1
",0.3183,0.758428831191,4.681875690893574
"CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1
",4.2394,0.722910744594,2.56388874935657
"COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(Cl)cc1
",3.5920400000000003,0.782945656401,2.089924884636364
"CCCc1nc(CSc2nc3ncc(Br)cc3[n-]2)no1
",2.9773,0.646152334194,3.790449217142101
"CCNC(=O)[C@H]1CCCN(C(=O)N[C@@H](C)CSC)C1
",1.2956,0.810052458791,3.0852304441422738
"Cc1c(NCc2cnn(C)c2)cccc1C(N)=O
",1.43952,0.863018515954,2.0820194259919145
"CCCCC1CCC(NC(=O)[C@H](C)NC(=O)c2ccoc2)CC1
",3.2631,0.796442394991,2.7272437906387537
"CCCOc1cc(/C=C(\C#N)c2ccccn2)ccc1OC
",3.94318,0.731378865148,2.1811585220219225
"C[NH+](CCNS(C)(=O)=O)C[C@@H]1C[C@@H]1c1ccccc1
",-0.146,0.7545538628569999,4.2555462319524935
"C[C@@H]1CCC[C@@H](C[NH2+][C@@H]2CCCC[C@@H]2CO)C1
",1.9272,0.778381391972,4.560971674186504
"CC[C@H](CSC)N(C)C(=O)c1cc(-c2ccc(C)cc2)no1
",3.86362,0.7851288443340001,3.0161858228097724
"COc1ccc([C@@H]2C[C@@H](C)N(C(=O)[C@@H](C)S(=O)(=O)C(C)C)C2)cc1
",2.6113,0.813787310235,3.396454811213351
"COc1cccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)c1
",2.8776,0.543836794898,3.057352928367909
"C=C(C)CN(CC)C(=O)[C@H](C)[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.4752,0.710691897946,5.022398500959741
"CCCn1cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cn1
",2.6678,0.883792759615,2.095929125060252
"O=C(Nc1cnn(CC(F)F)c1)C1(c2cccc(C(F)(F)F)c2)CC1
",3.8373,0.799114777985,2.6384177520137464
"CC1=NC(=O)[C@@](NC(=O)c2ccco2)(C(F)(F)F)[C@H]1C#N
",1.45138,0.90263323948,4.068040083011043
"COC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(OC)cc1
",3.015,0.8771143383390001,2.0572501427829426
"Cc1nc(C)c(C(=O)Nc2ccc(-c3nc4ccccc4n3C)cc2)s1
",4.56594,0.555246052625,2.0788926911268617
"CC[C@H]1CN(C(=O)CCCc2nc(C)no2)CC[C@@H]1c1ccccc1
",3.74302,0.7796628833,3.0762133580961764
"COC(=O)[C@]1(F)CCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1
",1.63042,0.48478204813,3.022023559787991
"CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)c1C
",3.22614,0.66821459577,2.8379957687241153
"Cc1cc(C)n(-c2ccc(CNC(=O)CCn3cnc4sccc4c3=O)cn2)n1
",2.3620400000000004,0.5289412430780001,2.521060472957741
"O[C@H]1C[NH+](Cc2ccc3c(c2)Cc2ccccc2-3)C[C@@H]1N1CCOCC1
",0.718,0.7427589963660001,4.252335131801878
"C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](C)c4ccc5c(c4)OCO5)c23)C1
",4.5501,0.5655683315119999,3.407994027745884
"Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
",3.56332,0.847237188251,1.7079914890548888
"CC(C)Sc1nc2sccc2c(=O)n1-c1ccccc1
",3.9477,0.524142109413,2.1780712609784825
"CC(C)[C@H]1CN(c2cc(C#N)c3ccccc3n2)CCS1
",3.68428,0.824245737722,3.2392659221207585
"CCn1ccnc(NCCc2csc(C(C)(C)C)n2)c1=O
",2.6718,0.918735030667,2.6625117901934434
"O=C(NCC[C@H](O)c1cccc2ccccc12)C1(c2cccs2)CC1
",4.1728,0.6727628657529999,2.821767768634464
"Cc1ccc(S(=O)(=O)/N=C(/N=C(\[S-])N2CCOCC2)c2ccccc2)cc1
",2.3656200000000003,0.448141928866,2.8448684193804787
"Cc1cscc1C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
",3.67702,0.440777316782,2.5944394217650637
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1
",2.38282,0.8225049846670001,3.4683213404496884
"C[C@H]1CCC[C@@H]([NH2+][C@@H](C)CCc2ccc(O)cc2)C1
",2.8554,0.834733295104,4.053416623824773
"Cc1cc(C)[nH+]c(/N=c2/ssnc2Cl)c1
",2.5213400000000004,0.723710693433,4.536647404518202
"CCc1noc(C)c1C(=O)N1CCC[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C1
",2.61052,0.8436372344740001,3.3006319398273964
"C=CCNC(=O)NC[C@H](C)CC1(C)OCCO1
",1.2608,0.697421145133,3.4550613057877384
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)N(C)[C@@H](C)c1cccnc1
",3.6237,0.8425381367039999,4.157413283366518
"Cc1ccc(C(=O)N2CCN(C[C@H](O)c3ccc(F)c(F)c3)CC2)cc1
",2.76462,0.90676519044,2.3998018965263266
"COc1cccc([C@H]([NH3+])[C@@H]2CCOC3(CCSCC3)C2)c1
",2.6706,0.929925983097,4.521724418567404
"CC(C)[C@H]1C[S@](=O)[C@@H](C)CC[NH2+]1
",0.1153,0.642312411609,5.820686164785017
"O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(N2CCNC2=O)CC1
",1.1009,0.636091899668,2.5934157680499386
"COC1CCN(c2nc(C(C)C)c(C=O)s2)CC1
",2.6942,0.784002367984,2.8423449644534533
"Cc1cc([C@@H]([NH3+])[C@H]2C[NH+](C)CCN2C)ccc1F
",-0.7541800000000001,0.746658819526,5.167076826857318
"COC(=O)C1CCN(C(=O)COc2ccccc2-c2ccccc2)CC1
",3.144,0.7645751135369999,1.8549273356175071
"CC(C)CSCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
",2.3339,0.7494045069580001,3.0843692377706273
"CCOC[C@H]1CCCN(C(=O)NC[C@H]2CCC[NH+](C)C2)C1
",0.3692,0.787275938238,4.3703489930401185
"C[C@](O)(CNC(=O)c1n[nH]c2ccccc12)c1ccsc1
",2.2619,0.692940610106,3.0133082298130667
"CC[C@](C)([NH3+])C(=O)N(C)Cc1nnc2n1CCC2
",-0.4067,0.820751170235,3.789942044791964
"COc1ccc(-c2cc(C(=O)NC[C@@H](C)n3cc[nH+]c3)n[nH]2)cc1
",1.6919,0.728401427033,3.7217338682204133
"O=C(Nc1ccccn1)[C@H](Cc1ccccc1)n1cnnn1
",1.4906,0.7777248336750001,2.649435185502565
"Cc1nnsc1Sc1ccccc1C(=O)[O-]
",1.36122,0.8326255718790001,3.2175730907329463
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
",2.74084,0.7340182552339999,2.2528483730650297
"COc1cc(C)c(CN[C@H](c2ccc(F)cc2)c2cccs2)cc1OC
",5.09202,0.602182990872,2.567578090528549
"Cc1ccc(F)cc1NC(=O)[C@H](C)Oc1ccc(NC(=O)C(C)C)cc1
",4.13462,0.784442977508,2.270921292777386
"COC(=O)c1c(C)cc(C)cc1C
",2.39846,0.617300453661,1.7018044558911782
"COc1cccc(-c2ccc(C#N)c(SCC(=O)[O-])n2)c1
",1.47088,0.784790185716,2.5827307130006183
"CCC[NH+](Cc1ccccc1)Cc1cc(Cl)ccc1N
",2.9173,0.78041842972,3.615372712464642
"CCOC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc4c(OC)n(C)nc4c3)nc21
",2.8836,0.656655585052,3.230572154043561
"Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(=O)[O-])C2)cc1F
",-0.8825799999999999,0.7934144308509999,4.386552095136848
"CN(C)c1ncc(CNc2cccc(C[NH+]3CCC(O)CC3)c2)s1
",1.3608,0.7466002824439999,3.662368589943196
"CCOc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc1C
",2.61942,0.745840223135,2.183893626962126
"C[C@@H]1CN(C(=O)[C@H]2OCCc3ccccc32)CC[C@H]1[NH3+]
",0.7793,0.8367749745899999,4.029800479740277
"CN/N=C/c1c(C)nn(Cc2ccccc2)c1C
",2.10154,0.661408506552,2.2534778694308297
"C[C@@H]1CN(c2cc(CNc3ccc([N+](=O)[O-])cc3)cc[nH+]2)CCO1
",2.2461,0.673466035352,3.629903767885965
"CN(C)c1ccc(/C=N/[N-]S(C)(=O)=O)cc1[N+](=O)[O-]
",1.328,0.465592707618,3.3795378666014404
"COc1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1OC
",2.5854,0.719573670376,1.9631151776398
"CCCn1c(C[C@@H]([NH3+])c2ccn(C)n2)nc2ccccc21
",1.7055,0.7810189970550001,3.3737882298130675
"O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1
",1.4008,0.824589647148,4.321947909061974
"C[C@H]1CCN(C(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)C[C@@H]1O
",2.4581,0.89077199162,3.5659657059213377
"CN1CCC[C@@]2(CCN(C(=O)c3cnc(Nc4ccccc4)nc3)C2)C1=O
",2.3047,0.904428559032,3.3418924587063237
"FC(F)(F)c1cc(-c2ccc(Cl)nn2)cc(C(F)(F)F)c1
",4.8346,0.670497779124,2.317434005047554
"Cc1c([C@@H]2CCCN2C(=O)c2ccc(Br)cc2O)cnn1C
",3.17392,0.877917708088,2.876870816504603
"O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCCc2cc(F)cc(F)c21
",2.4083,0.6113660825230001,2.6991900795584964
"O=C1c2n[nH]c(-c3ccccc3)c2[C@@H](c2cccc(F)c2)N1c1ccccc1
",4.9656,0.531077848035,2.6130168069516277
"CSc1ccc(OC(=O)[C@@H](C)NC(=O)/C=C/c2ccccc2)cc1
",3.532,0.36908029974,2.5247915310179754
"O=C1NC2(CCN(C(=O)Nc3ccccc3F)CC2)N=C1c1cccc(F)c1
",2.9079,0.828617046681,2.9340290771204813
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",5.13132,0.6953454654600001,3.62559520583392
"COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1cc(C)ccc1OC
",3.3807400000000003,0.640530210137,2.2554951926072526
"Cc1cnn(CCC(=O)N[C@H](C)C(c2ccccc2)c2ccccc2)c1
",3.91842,0.680593007676,2.6323011757676347
"Cc1nc(C(F)(F)F)ccc1C(=O)OCc1ccc(-n2ccnc2)nc1
",3.3465199999999995,0.653618580236,2.508723904637529
"C[C@H](CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12
",3.2743,0.736322793727,2.745880200920487
"N#Cc1ccc(Nc2ccc(CC[NH+]3CCSCC3)cc2)nc1
",1.87108,0.886776118284,3.5014458815711187
"Cc1nnc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)s1
",4.47842,0.423722479697,2.197477009433312
"CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c3c(cccc13)CC2
",3.98748,0.620438060471,2.6509362160803254
"O=S(=O)(C[C@H]1CCCO1)c1ccccc1Cl
",2.2927,0.839051804353,2.5736484693446133
"COc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1S(=O)(=O)N(C)C
",2.2314,0.843433522453,2.7671877652293477
"C[C@@H](c1ccccn1)N(C)C(=O)[C@H](C)Cc1cccc(C(F)(F)F)c1
",4.4986,0.7607947171439999,3.0461695798156327
"Cc1c(Cl)cc(C(C)C)c2oc(=O)cc(CCl)c12
",4.61702,0.568805969703,2.727859656761145
"Cc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)CC#N)c2C)c(C)c1
",3.83726,0.6197972852470001,2.7671539874219717
"Cc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)s1
",3.2799,0.6791897368529999,2.1660736901282807
"CCOCCn1/c(=N/C(=O)c2ccno2)sc2cc(C)ccc21
",2.7768200000000003,0.670227770608,2.6593187939528544
"CCCOc1ccc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1
",4.08652,0.506438483203,1.9869602285926768
"CN(Cc1cccc(Cl)c1)C(=O)Nc1ccccc1
",4.0039,0.8693750128409999,1.6026515076270815
"CC(C)(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1
",4.0323,0.703749629633,1.9619201343067605
"CCn1ncc(-c2cc(C(F)(F)F)nc(-n3ccc(C(=O)[O-])n3)n2)c1C
",1.23642,0.697528727888,3.1556782435264994
"Cc1ccccc1CSc1nc([O-])c2c(n1)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2
",3.35372,0.501071073026,3.4039298888034386
"Cc1nc(CC(C)C)sc1C(=O)OCC(N)=O
",1.2921200000000002,0.813898759812,2.321525043379017
"COc1ccc(CNC(=O)N[C@H]2CCC[C@@H](C)C2)cc1F
",3.2122,0.8819519892450001,2.6915604033686518
"CCC1(C(=O)[O-])CCN(C(=O)C[C@H]2CSCC[NH2+]2)CC1
",-1.176,0.747480161488,4.623696613563544
"CC1=CC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C(=N)N2O1
",3.59477,0.587792922996,2.6464599764662817
"CC(C)C[C@@H](NC(=O)C(=O)Nc1cccnc1Cl)c1ccccc1
",3.5771,0.626647349044,2.5514851286407194
"O=C(NCCCc1nccs1)c1ccc2c(c1)CCC2
",2.9944,0.849786658133,2.1272028879598874
"C#Cc1cccc(NC(=O)CNC(=O)CNC(=O)c2cccc(C)c2)c1
",1.46102,0.697091319939,2.035325801370933
"Cc1nn(C)cc1[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.09792,0.927306132818,2.958320130671426
"CC[C@@H](C)N1CC(CC)(CC)[NH2+]CC1(CC)CC
",2.7815,0.7688861783600001,4.737785804603582
"CCc1cccc([N-]S(=O)(=O)c2ccc(C3=NN=C(C(F)(F)F)C3)s2)c1
",4.8157,0.6903760757520001,3.8264660279251985
"O=C([O-])[C@H](c1cnn(Cc2ccccc2)c1)N1CCOCC1
",0.0546,0.802040693264,3.049728591567653
"CSc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1C[NH3+]
",1.5489,0.819080034541,3.4619181587711765
"C[C@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc(F)c(F)c2)nnc1-c1cccnc1
",5.3445,0.378397484285,3.133983426571855
"COc1ccc(Nc2nnc(S[C@H]3CC(=O)N(c4cccc(Cl)c4C)C3=O)s2)cc1
",4.67632,0.510810828493,2.9039428955127526
"CC[C@H](Br)C1CCCC1
",3.3501,0.575929109488,3.0112430781449153
"CC[C@H]1CC[C@H](C#N)[C@H](Sc2nc3ccccc3[nH]2)C1
",4.373480000000002,0.871972157429,3.5490529717129142
"COc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(Cl)cc1C
",3.89522,0.5371594086429999,2.371606801863108
"CCCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
",3.9624,0.684234689563,2.498540608465865
"COc1cccc(OC2CN(C(=O)c3cc(C)nc4ccc(C)cc34)C2)c1
",3.76364,0.6881626607699999,2.156138107587008
"Cn1c(S[C@H](C(N)=O)c2ccc(F)cc2)nnc1N1CCOCC1
",1.1095,0.822964512571,2.8670928884840383
"O=C(NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
",0.7375,0.8784627447,2.3199734989137633
"C[C@H]1CCC[NH+](Cc2csc(NC(=O)CSc3ccncc3)n2)C1
",2.0837,0.7750402218369999,4.20001080503043
"O=C([O-])[C@@H]1C[NH+](C2CCN(C(=O)c3ccccc3)CC2)C[C@H]1C1CC1
",-0.418,0.838917093784,4.44815033576184
"O=C([O-])[C@H]1CCC[C@@H]1C[NH2+][C@H]1CCOC2(CCCCC2)C1
",0.5979,0.841192893688,5.356739718436146
"O=C(Cn1cnnn1)N(CCc1ccccc1)Cc1ccncc1
",1.3396,0.663105942288,2.246028470295544
"O=C1N=C(Nc2ccc(O)cc2)S/C1=C\c1ccc[nH]1
",2.8027,0.581750960588,2.587452400165974
"CC(C)(C)c1cc(CCC(=O)N2CCOC[C@@H]2C#N)cc(C(C)(C)C)c1O
",3.67078,0.854726520755,3.24460403275738
"Clc1c[nH+]ccc1N1CC[C@@H]2CCCC[C@@H]21
",2.923,0.727948258124,4.270652209379157
"C[C@H]1CC=CC[C@@H]1COC(=O)c1sccc1S(=O)(=O)N1CCCC1
",3.2917,0.579949499811,3.3348832743258408
"C[S@@](=O)CCNC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
",2.9614,0.8443132303120001,4.04503788714888
"COC(=O)COc1cc(C)nc(-c2ccncc2)n1
",1.3988200000000002,0.7806340243600001,2.223625866601441
"CC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)c1
",2.78842,0.8531913956749999,1.8996267541754044
"Cc1cccc(CCNC(=O)c2ccc(Br)cc2F)c1
",3.86912,0.873333692919,1.7348108503364923
"N#Cc1ccc(NCC(=O)NCC2(c3ccccc3)CCC2)cc1
",3.20828,0.8460818379539999,2.1450207638562397
"Cc1nc2ccccc2c(C)c1CC(=O)N(C)[C@@H](C)Cc1ccsc1
",4.54524,0.645363412092,2.8711472741289685
"O=C(c1ccc(OCC2CC2)nc1)N1CCCSc2ccccc21
",4.013,0.813159148864,2.3813167600339757
"Cc1cccn2cc(C[NH2+][C@@H](C)c3nc4ccc(Cl)cc4n3C)nc12
",3.00742,0.605729573692,3.7103603742682636
"CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCC(C)CC4)c(=O)c3c2)cc1
",4.0361,0.451984213209,2.353943111653786
"O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.0834,0.61090338842,2.585673411455605
"Cc1ccc(C)c(OC(=O)Cc2c(C)noc2C)c1
",3.05638,0.620351453173,2.148753677252328
"COc1ccccc1[C@H](NC(=O)[C@H](C)NC(=O)c1ccoc1)C(C)(C)C
",3.3101,0.815457785424,3.097462169346356
"Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)ccc1F
",1.30382,0.654600177729,2.8278099575456292
"[NH3+]C[C@@]1(Nc2ccc(Cl)c(Br)c2)CCCOCC1
",2.6956,0.8887761338500001,3.670980035372813
"Cc1nn(CC(=O)NCCc2nc3c(s2)CCCC3)c(=O)c2ccccc12
",2.39912,0.7353305494490001,2.4083496304770744
"CC(C)(C)NC(=O)NC(=O)CN(Cc1cccnc1)C[C@@H]1CCCO1
",1.6869,0.823838650893,2.8417459554476494
"CCN(Cc1cccs1)C(=O)CSc1nnc(C)n1-c1cc(C)ccc1C
",4.39486,0.5284131812039999,2.382661184510086
"COc1c([C@@H](O)c2ccc(OC(C)C)cc2)c(C)nn1C
",2.60602,0.916740834115,2.8776147075458614
"COc1ccccc1[C@H]1CCN(C(=O)C(=O)Nc2cncc(C)c2)C1
",2.35322,0.872396076803,2.706075433856564
"Cc1cc(N2CCOCC2)n2nc(CN3CC[NH+](C(C)C)CC3)nc2n1
",-0.62178,0.8171838455920001,3.6754934894636615
"O=C(NCCC1=CCOCC1)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",2.7931,0.632647198598,4.9846282911988515
"CC[C@@H](C)C(=O)Nc1ccc(CC[NH+]2CCC(C(N)=O)CC2)cc1
",0.9939,0.706301630007,3.72284494494382
"CS(=O)(=O)Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc1
",2.3480000000000003,0.821301233948,2.358710000783504
"O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
",4.6178,0.326610316971,2.2511442032096087
"O=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1ccc2cccc3c2c1CC3
",2.9095,0.4460146877100001,2.7684116201507774
"CC[C@H](CSC)N(C)S(=O)(=O)c1cc(C(C)=O)ccc1Cl
",3.3047,0.696167702006,2.9814725654774015
"CCC[C@@H](NC(=O)c1cc2cc(Br)ccc2o1)C(=O)OC
",3.2668,0.823334051459,2.6099976197334906
"CC[NH+]1CCC[C@@H]1CNC(=O)N1CCN([C@@H](C)c2cccnc2)CC1
",0.537,0.8341873850820001,4.329155454938436
"CCc1noc(-c2ccc(C[NH3+])cc2)n1
",1.0409,0.823039012782,2.7717155874980133
"CNC(=O)Cn1cc(NC(=O)[C@H]2CC[C@@H](C[NH3+])O2)cn1
",-1.6429,0.637099958706,3.8626306645637167
"O=C(CCc1ccccc1)N[C@H]1CCC[C@@H](OC(=O)Nc2ccccc2)C1
",4.2953,0.768101438047,2.654283336922111
"CCOCCN(C)C(=O)N[C@H]1CCCC[C@@H]1SCC
",2.7286,0.728802809393,3.4054171249505814
"CCCCCCS(=O)(=O)CCO
",0.9738,0.6232972386729999,2.2325756960232215
"COCC[NH+]1CCC[C@@H](c2cnc(Nc3nc(C)cc(C)n3)cn2)C1
",1.03574,0.827181567332,4.427051819634636
"C[C@H]1CCC[C@H](C)[NH+]1CCS(N)(=O)=O
",-0.8793,0.681089766309,5.013055545449508
"N#C/C(=C\c1ccc2c(c1)CCO2)C(=O)c1cccs1
",3.4728800000000004,0.48078075177,2.4872993497680973
"Cc1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)c(O)c1
",2.99912,0.826562302438,2.18901945557373
"C[C@H]1CCCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)C1
",3.6159,0.704319403154,2.883379307096
"COc1ccc(C(=O)N2CCN(CCn3nc(C)cc3C)CC2)cc1
",1.96654,0.838098670829,1.9770417020487976
"CCOC(=O)[C@H]1CCC[NH+](CC(=O)NN2C(=O)N[C@@](C)(CC)C2=O)C1
",-1.4039,0.4240603116740001,4.598649911952012
"Cc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c(C)n1
",2.9649400000000004,0.3718135571940001,2.184094632577919
"O=C(NNC(=O)c1cccnc1)c1ccc(C(F)(F)F)cc1
",2.1752,0.837984498433,1.869310494639468
"CCCc1cc(NC(=O)NNc2cnccn2)n(C)n1
",1.3112,0.722882559695,2.7541902893185632
"O=C(CNS(=O)(=O)c1ccccc1)N[C@@H](CO)C(=O)[O-]
",-2.8081,0.521273871684,2.831221430413361
"COCC[NH2+]Cc1ncoc1-c1cccc(I)c1
",1.656,0.635847184869,3.732288502914992
"Cc1[nH+]ccn1[C@@H]1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1
",2.2025200000000003,0.7263446196719999,3.5461817506664204
"CCn1c(C)cc(C(=O)Nc2ccc(N3C(=O)CCCC3=O)cc2)c1C
",3.42064,0.838781087284,2.1510621817713518
"Cc1cccc(C(=O)N2CCCc3cc(F)ccc32)c1[N+](=O)[O-]
",3.63532,0.6114364519259999,2.182913811435373
"COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1OC
",3.1513,0.430522352811,3.026453160218358
"C[C@@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
",3.9286,0.508137594959,2.503902212648562
"C[C@@]1(C(=O)[O-])CCCN1C(=O)NC[C@@]1(C)CCCO1
",-0.1305,0.797771250407,4.179643757751744
"CCN1CC[NH+](C[C@@H](C)CNC(=O)N2CCOc3ccccc3C2)CC1
",0.4471,0.817341228988,3.8913817911522495
"CC[C@@H](c1ccc(Br)cc1)[C@@H]([NH3+])C(C)C
",3.2092,0.8573727186210001,3.5868783176465264
"CCOC(=O)C1C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]
",2.9844,0.302334854231,3.813136346968754
"COc1ccc([C@H](O)[C@H](C)NC(=O)Cn2cc(C)c3ccccc32)cc1
",3.19662,0.705413122942,2.83225639009763
"COc1cccc(NC2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
",3.9942,0.847219820261,1.92863200540741
"CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1ccccc1
",4.3403,0.504082730763,2.038783928484333
"CC[C@H](C)NC(=O)CC[NH2+][C@@H](C)c1cc(F)c(F)c(F)c1
",2.0331,0.747530422363,3.9417260720220315
"CCCc1cc(NC(=O)c2ccnc(SCC)c2)n(C)n1
",3.1319,0.821878388484,2.512929669975845
"Cc1ccc(CN(CC[NH+](C)C)C(=O)[C@@H]2CCC(=O)O2)o1
",-0.23328,0.76098240261,4.02166313697487
"Cc1ccccc1/C(=C1/OC(=O)c2ccccc21)[N+](=O)[O-]
",3.26792,0.473023767435,2.6656151980071368
"CCOCC[NH+]1CCN(C[C@@H](O)c2ccc(F)cc2)CC1
",0.0961,0.719786033902,3.917628229813066
"O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(OCC(F)(F)F)cc1
",3.9946,0.683796421735,2.089231656143715
"CCC(CC)[C@H](NC(=O)c1nc(C)c(C)[nH]c1=O)c1cccs1
",3.35554,0.835031783116,3.1653637230140714
"C/[NH+]=C(/NCC(=O)N(C)CC(F)(F)F)N1C[C@@H]2CC=CC[C@H]2C1
",-0.4389,0.434267058365,4.424327444343916
"O=[N+]([O-])c1c(C(F)(F)F)nn(-c2ccc(Cl)c(F)c2)c1Cl
",4.2452,0.446238205844,2.561983200851751
"CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC
",4.40262,0.756162388926,3.1193086701975488
"Cn1cc(C(=O)N/N=C\c2cccc(O)c2)ccc1=O
",0.8548,0.6510840772300001,2.206635850336493
"COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC(C)(C)OC[C@@H]3S[C@H]2n2c([S-])nnc21
",2.9161,0.690071998866,4.7515364114258745
"N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2c(s1)CCCC2
",5.93878,0.388220473896,2.512814395745968
"C[C@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1ccccc1Br
",2.7198,0.667892338712,2.5788212853566765
"O=C([O-])[C@H](C[C@@H]1Cc2ccccc2S1)c1cccc(Br)c1
",3.3897,0.820791457792,3.636984588505548
"CC(=O)NC1CCN(C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)CC1
",-0.6379,0.6764441630689999,3.977424508929952
"C[C@@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CSC(=O)N1
",1.6979,0.89046196966,3.10774049214942
"CN(CCC(F)(F)F)C(=O)c1[nH]nc(C2CC2)c1Br
",3.074,0.90486774091,3.047022481986056
"C#CCN(CC#C)C(=O)c1cc(C)nc2ccc(Br)cc12
",3.01432,0.795841894921,2.7180921615462275
"COC[C@H](O)CNS(=O)(=O)c1cc(N)c(F)cc1C
",0.00192,0.659107415322,2.8401110913669534
"C1CC2=C(C1)[C@H](c1n[nH]c(C3CC3)n1)N=N2
",2.627,0.820925946334,3.9745157033871674
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)NC[C@H](C)[NH+]1CCC(C)CC1
",1.58664,0.713187231951,3.8113467042750515
"COc1cccc(CNc2ccccc2-n2ccc(C)n2)c1OC
",3.81002,0.726273700412,2.128439492953227
"Cc1csc(=O)n1CCC(=O)NNC(=O)[C@@H]1CCCO1
",-0.06527999999999999,0.784877311695,2.9707304047723344
"CC(C)c1cc(C(=O)N[C@H]2CCc3cc(Cl)ccc32)nn1C
",3.6142,0.915644570354,2.927363880817339
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccccc1F
",4.413,0.7307697801209999,2.4226016091751106
"O=C1SCC[C@@H]1NC(=O)N1CCOCC1
",0.0603,0.7108823778200001,2.9622061360560132
"CCC1=C(C(=O)OCC2=NC(=O)C3=C(C)[C@@H](C)SC3=N2)[C@H](C)ON1
",1.906,0.784697176964,4.725997897937524
"Cc1oncc1C(=O)Nc1ccc(NC(=O)/C=C/c2ccsc2)cc1
",3.94872,0.657178151175,2.366937774638181
"CCCOc1nc(NC[C@@H]2CN(C)CCO2)ccc1N
",1.1951,0.825435765221,3.0286018622622137
"Cc1ccccc1Cc1noc(C[NH+]2CCCN(CC(=O)N(C)C)CC2)n1
",0.14762,0.802127146635,3.8664432185715674
"C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)C1CCCC1
",1.5645,0.88087809715,4.765642472989244
"[NH3+][C@@H]1CCC/C(=C/c2ccsc2)C1
",2.316,0.7113689556820001,4.171571161009156
"CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2oc(-c3ccco3)nc2C#N)CC1
",-0.64472,0.6775282299009999,4.227762838425397
"CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1
",2.6193,0.736952549299,2.297744437868131
"Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)[C@H]2CCCC[NH2+]2)n1
",2.07294,0.8422148289939999,4.311067817485365
"Cc1c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)nnn1-c1nc2c(s1)CCCC2
",4.1802199999999985,0.544281222392,2.6279227182955687
"CCC1CCC([NH+](C)C[C@H](C[NH3+])CC(C)C)CC1
",1.3741,0.6970493591060001,5.0009117315849165
"c1ccc(-c2nc(CSc3nnnn3-c3ccccc3)no2)cc1
",3.0046,0.5126149261,2.1129693424515565
"COc1ccc(NC(=O)N(CC[NH+]2CCCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
",2.86634,0.5151297028040001,3.2901029111919
"C=CCNC(=O)c1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)cc1
",4.404,0.72629977259,2.437254205325612
"Oc1c[nH]c2cc(Cl)cc(Cl)c12
",3.1803,0.665781142612,2.5907905124567883
"COCCn1nc(C)c(NC(=O)c2cc3ccccc3c(OC)n2)c1C
",2.9554400000000003,0.7293108683589999,2.35023475816756
"CN(C)C(=O)c1ccc(CN2CCO[C@H](c3cccc(Br)c3)C2)[nH]1
",3.0525,0.860384014077,3.0860779563573413
"COC(=O)[C@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)C[C@@H]1c1ccc(F)cc1
",1.8302,0.630580531643,3.1016257691126765
"CC[NH+](CC)C(C)(C)[C@H](O)c1ccc2ccccc2c1
",2.5765,0.856910530661,3.579543901275832
"O=S(=O)([N-]c1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1Cl
",5.1782,0.6146513558519999,3.1322746842164366
"COc1ccc(S(=O)(=O)NCc2ccccn2)cc1OC
",1.5773,0.884254143749,1.8425106347737612
"CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(F)c1)OCCO3
",4.7975,0.7393911920530001,3.0914286925050987
"CCc1ccc([C@H](NC(=O)CCn2cnc3sccc3c2=O)C(C)C)cc1
",3.924,0.649886042989,2.7701946198019147
"CN(Cc1cccs1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
",4.4686,0.476823691695,2.4743052517788517
"O=C(Cc1cccc(Cl)c1)N[C@H]1CC[NH2+]C1
",0.3344,0.802874748714,3.61404485730448
"C[NH+](C)[C@H]1CCCN(Cc2ncc(-c3ccc(Cl)cc3)o2)C1
",2.1039,0.940252114494,3.5487934610731484
"C[C@H](c1cc2ccccc2o1)N(C)c1nc[nH+]c2nc(N)ccc12
",2.9697,0.621215362073,3.9545800220665672
"Cc1cn2c(=O)c(C(=O)NCCCc3cccc(F)c3)cnc2s1
",2.56612,0.721470999153,2.368777147881421
"COc1ccc([C@@H](O)C[NH2+]C2CC[NH+]([C@@H]3CCCC[C@H]3C)CC2)cc1OC
",0.9266,0.671333633402,4.924208627153262
"C[C@H](NS(C)(=O)=O)c1ccccc1
",1.2968,0.8061995719920001,2.1456531505985144
"CC[NH2+][C@@H]1[C@H](CN2CCC([NH+](C)C)CC2)CCCC1(C)C
",0.3735,0.7696044523450001,5.131625569937909
"O=C(Nc1ncnc2c1CCC2)C1=COCCO1
",0.792,0.849763572244,2.807752726427328
"CC[NH+]1CCC[C@H]1CNC(=O)N(C)Cc1nnc(C)n1C
",-0.66788,0.789913745026,4.617147851105019
"COc1cc(C(=O)NCC(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC(F)F
",4.0423,0.537703267109,2.361254302353931
"O=c1oc(=O)n(CCCOc2cccc3ccccc23)c2ccc(Cl)cc12
",4.2304,0.465776674382,2.1582046600628733
"C[C@@H](OC(=O)Cn1nc2ccccn2c1=O)c1ccccc1N(C)C
",1.8664,0.667618923996,2.9773354059970987
"O=C(NCC1(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2
",3.4502,0.875674384603,2.208345466945873
"COc1ccc(C(=O)N2CCc3sccc3[C@@H]2C)cc1S(=O)(=O)NC(C)C
",3.2029,0.811963748782,2.8283408830692314
"O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccs2)on1
",4.3493,0.860846223424,3.708080328953648
"COc1ccc(C2=Nc3ccc(F)cc3C(c3cccnc3)=NN2)cc1OC
",3.6718,0.734013228072,2.6254827583378777
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
",4.2775,0.297206658177,2.2122549411797583
"Cc1ccc(CC(=O)N2CCC[C@H](c3[nH+]ccn3CCC[NH+](C)C)C2)cc1
",1.09392,0.7894885449169999,4.25468937241772
"C[C@@H]1CN(C)c2ccccc2CN1S(=O)(=O)c1cn(C)cn1
",1.4493,0.848701441167,3.159863502507124
"C[C@H]([NH2+]Cc1ccc(Cl)nc1)[C@@H](C)N1CCOCC1
",0.9076,0.82977914082,4.048257860315845
"C#Cc1cccc(N[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[NH2+]2)c1
",2.7545,0.8161182896179999,4.348870109665427
"C[C@@H]1CCN(C(=O)Nc2nnc(C(F)(F)F)s2)C[C@@H]1O
",1.7915,0.8346724340970001,3.3891939429519957
"c1cnn(CCCCCSc2ccc3c(c2)OCCCO3)c1
",4.007,0.550554673046,2.389074406137807
"O=C(Nc1cccnc1Cl)C(=O)N1CCC(c2ccccc2)CC1
",3.0797,0.664814166922,2.102123773889684
"CC(C)(C)c1csc(CN2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)n1
",3.5269,0.7014134728720001,2.5604836425592232
"O=C(NCc1ccc(COCC2CC2)cc1)c1nc2cccnc2nc1[O-]
",1.955,0.692483492374,2.7030259618380215
"O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)[C@H]1CCCCC[NH2+]1
",1.8018,0.652451138043,3.724304855321785
"Cn1cnnc1S[C@@H]1CC[C@@]([NH3+])(CO)C1
",-0.5673,0.757361791948,4.707482328635537
"Cc1nc(CNC(=O)N(C)[C@H](C)Cc2ccsc2)sc1C
",3.59404,0.890832100572,3.1364379380358773
"COc1c(C(=O)NC[C@@H]2CCC[C@H]2O)sc(C)c1Br
",2.71842,0.8755186912430001,3.418171864260617
"CCO[C@H]1CCCN(C(=O)Nc2ccc(-n3nccn3)cc2)C1
",2.3001,0.940988913309,2.8206772870619647
"O=C([O-])C1(Cc2nc(-c3ncc[nH]3)no2)CCCCC1
",0.7026,0.894955244499,3.247995105736265
"N#C[C@@H](c1ccccc1)N1CCN(CC(=O)Nc2cccnc2)CC1
",1.90258,0.908953992839,2.5749391332287725
"CO[C@@H]1CCC[NH+](CC2CCN(C(=O)OC(C)(C)C)CC2)C1
",1.3272,0.864152660879,4.230994400922178
"CCCC[C@@H](O)[C@@H]1CSCCO1
",1.6695,0.7369751863089999,3.766698140340944
"O=C(/C=C/c1ccccc1F)NC[C@H]1CCCO1
",2.1341,0.833183295617,2.5200939406982563
"Cc1ccc(NC(=O)C[NH2+]CCNc2[nH+]cccc2C)c(C)c1
",1.03996,0.677474136443,3.9545743291868507
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCOC
",-1.4951,0.623545647112,4.983599084129889
"O=C(NC[C@H](O)c1ccc(Cl)s1)c1nc(C2CC2)n2ccccc12
",3.39,0.71724566206,3.065962345497612
"CCc1nc2n(n1)CCC[C@@H]2Nc1nccc(Oc2ccc(F)cc2)n1
",3.5089,0.7382422597830001,3.1724995644316016
"Cc1cc(Br)ccc1NC(=O)C[NH+](C)Cc1csc(-c2cccs2)n1
",3.59592,0.603847320669,3.6130238628923173
"Cc1cc(CNC(=O)NCC2(c3ccccc3)CC2)no1
",2.51402,0.885484645668,2.2858797742783232
"CCc1ccc(C[NH2+]C2CCN(C(=O)C3CC3)CC2)cc1
",1.7134,0.8862270444589999,3.0121243896629384
"C[C@H]([NH2+][C@H](C)c1nc2ccccc2n1C)c1ccc2c(c1)CC(=O)N2
",2.4535,0.7688002450679999,3.823313385181765
"C=CCS(=O)(=O)/N=C(\[O-])c1cn(-c2ccccc2)nn1
",-0.11,0.447928961771,3.2562039822046254
"CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccnc1
",2.5397,0.781628488909,2.4798774592778066
"Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1
",-0.38398,0.7552537000139999,4.197303383059687
"Cc1cc2occ(CC(=O)NNC(=O)c3ccccc3Br)c2cc1Cl
",4.160819999999998,0.599662007336,2.265724203209608
"CCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1
",1.2727,0.617398975647,2.609350560224062
"CCN(C(=O)[C@H](C)[NH+]1CCN(Cc2cc(C)no2)CC1)[C@@H]1CCS(=O)(=O)C1
",-0.89238,0.6998276022959999,4.433079699142168
"COc1ccc2c(CC(=O)N[C@H]3C[C@@](C)(OC)C3(C)C)cc(=O)oc2c1
",2.6639,0.827501067237,3.510783512791644
"COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC(C)C
",4.1364,0.462381813939,3.128270722046828
"CO/N=C(/C(=O)Nc1nc(C(C)C)cs1)c1ccco1
",2.8487,0.6740917806460001,2.695130630556271
"[NH3+]C[C@H]1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1
",0.3588,0.774554201047,3.692360934346469
"c1ccc(CN2CC[C@@H](c3nc(-c4ccncc4)no3)C2)cc1
",3.1211,0.731339287922,2.4848053856992127
"NC(=O)C1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1
",-1.6697,0.721298981279,3.9849119333648653
"CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
",2.5302,0.8903709538660001,2.478556428106115
"CC(C)C[C@@H]1C(=O)NC(=O)C[C@H]1c1cnn(C)c1
",1.2125,0.828876742283,3.5868690314279306
"CC[NH2+][C@@H](COCC)[C@H]1CCOC2(CCCC2)C1
",1.7142,0.791209632643,4.937954731256841
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Sc2nccs2)C1
",-0.1403,0.854247426775,5.027565242221627
"COCCN1CCN(CC(=O)NC(C)C)CC1=O
",-0.6984,0.713503289435,2.1964596960076133
"CCn1c(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)cc2ccccc21
",3.5113800000000004,0.6881290399109999,2.8242131796845857
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC[NH+]2CCCCC2)C1=O
",0.0287,0.606537759749,3.8285011606295085
"CCN(C)C(=O)N[C@@H]1CCC[C@@H]1C(N)=S
",1.1025,0.721930210222,3.3962721638003717
"COc1ccc(NCc2ccccc2C#N)c(OC)c1
",3.18758,0.891214943343,1.8611813824359709
"NNC1=Nc2cc(Cl)ccc2Sc2ccccc21
",3.3462,0.561999559015,2.6217311064652873
"COCCn1c(SCC(=O)OC)nc2cc(Cl)ccc21
",2.6012,0.604085037584,2.1056059052815463
"COc1c[nH]c(C(=O)NCCC2=CCCCC2)cc1=O
",2.0038,0.8121333936849999,2.516879358144473
"Cc1c(C(=O)N[C@@H](C)Cc2cccc(F)c2)cnn1C(C)C
",3.27252,0.90583537078,2.6695133511830385
"Cc1c(C(=O)N2CC[C@H](C)[C@H](O)C2)nnn1-c1ccc(F)c(Cl)c1
",2.21112,0.901648577422,3.1809475482871736
"C[N+](C)(CCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1
",1.8961,0.355088923875,2.6413122157547235
"Cc1cccc([C@@H]2CCCN2C(=O)NCCCOC2CCOCC2)c1
",3.42722,0.7865313845499999,2.7671180584131765
"O=S(=O)(c1ccc(N[C@H]2CCCC[C@H]2n2cccn2)cc1)C(F)F
",3.4752,0.872394548414,3.2745486589412245
"CC(C)(C)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
",2.4646,0.8764716753630001,2.352873196792542
"Cc1nccn1-c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
",2.87802,0.506318845759,3.2961292581546644
"Clc1ccnc(COc2ccccc2)c1
",3.314,0.776301295464,1.7205922097130075
"C[C@@H](NC(=O)CCCc1nc2ccccc2o1)c1ccccc1
",4.0279,0.7209070806460001,2.353371661344397
"O=C(NCc1ccc(C(=O)[O-])o1)Nc1ccc(F)c(Cl)c1
",1.7573,0.905839536945,2.4618595355515325
"C=CCn1c(C)c(C)n2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12
",1.10224,0.673032019631,3.3951543070960013
"CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
",1.1498,0.634479682984,2.2298090754732343
"CN(C)C(=O)CN(C)C(=O)c1ccn(-c2ccccc2)n1
",1.0325,0.8549464888249999,2.141695875074077
"CCc1onc(C)c1NC(=O)NC[C@H]1CCOc2ccccc21
",3.23322,0.893622874751,3.1098722145225626
"O=C(Nc1ccnc2ccccc12)c1cccc([N+](=O)[O-])c1
",3.3953,0.580403249467,1.7813805000438985
"CCOCCN(C)C(=O)N[C@@H](C)c1ccccc1C
",2.73392,0.79861828449,2.4926191742071904
"COc1ccccc1NC(=O)Nc1nnc(CC(=O)N2CCOCC2)s1
",1.592,0.827018246126,2.2154424125405843
"CCC[C@@H](NC(=O)[C@H](C)Sc1nccn1C)c1ccccc1
",3.5583,0.775268014552,2.8526701565256456
"COc1ncccc1CNC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",2.9163,0.534574541524,2.228277630132748
"Cc1nc(Nc2cccc3ccccc23)c2cc(C)sc2n1
",5.2049400000000015,0.531835224493,2.171057732186757
"Cc1cc2cccc(C(=O)N3CCC(Cn4cc([C@@H](C)O)nn4)CC3)c2o1
",2.9384200000000003,0.758391577533,3.116136325464673
"Cc1noc(C)c1[C@H](C)NC(=O)CCCc1ccc2c(c1)CC(=O)N2
",2.98614,0.837311262738,3.001532548854243
"COc1ccc2sc(Nc3ccccc3F)nc2c1
",4.1876,0.746804746292,1.874823209258784
"CC1CCC(N(C)C(=O)Nc2ccc(C(N)=O)cc2)CC1
",2.8279,0.891286395992,2.0274245222889338
"O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(F)cc1)Cc1ccc(Cl)cc1
",5.4281,0.391250137503,2.0432216177113585
"C=C(C)C[C@@H](Cc1ccc(F)cc1Cl)[NH2+]C
",2.5496,0.763229790733,3.8172758754269034
"Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=[NH+]\c2ccc(F)c(F)c2)nc1
",2.68532,0.484327687768,3.2018950282133036
"CCc1ccc([C@H](C)C(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1
",3.0813,0.864465831473,2.7524972173476754
"CCc1nnc(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)o1
",3.0334,0.753399743053,2.225678955666142
"Fc1cccnc1N1CCN(c2ncccc2C(F)(F)F)CC1
",2.9611,0.786907676013,2.2456308972341894
"C[NH+](C)CCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1
",0.4345,0.660900120909,4.021140180580627
"O=C(N[C@@H]1CCCC[C@@H]1O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.7986,0.798823591894,3.3345828572051186
"O=C(c1cc(F)cc(F)c1)N1CCC[C@H](c2cc3ccccc3cn2)C1
",4.5328,0.648939858508,2.709032868075328
"CC[C@H](C)NC(=O)c1cccc(NC(=O)CCc2ccc(N)cc2)c1
",3.3684,0.663353941096,2.2475224389641326
"C[C@@H](NC(=O)Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
",4.7787,0.814140134059,2.298128558178908
"O=C(CCc1ccco1)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",1.0272,0.826672423937,3.2989346986874883
"Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)C[C@H]1C=CCC1
",1.61194,0.8493199790979999,3.332324194855495
"O=C(c1ccccc1)c1cc(Br)c(Br)[nH]1
",3.7707,0.8114542060950001,2.2843594924302892
"CSc1ccc(C(=O)c2ccccc2CN2CCOCC2)cc1
",3.4717,0.607618541458,1.9753879934101144
"c1c[nH+]c(N2CCOCC2)c(CNCc2ccsc2)c1
",1.6886,0.917872962768,3.3745281030837453
"Cc1ccsc1CNC(=O)Nc1ccc(COC(C)(C)C)cc1
",4.69332,0.7971011695039999,2.198538330666141
"CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(n[nH]c2C)C[C@]1(C)O
",2.36232,0.890141894261,3.64786567739025
"COC(=O)c1cncc(N2CCN(C)C(=O)C2)n1
",-0.4584,0.686668949911,2.5017821952226833
"C[C@@H](NC(=O)N[C@@H]1CCN(C)C1=O)[C@H](C)c1ccccc1
",1.7085,0.8931227239049999,3.2471484360109395
"CN(CCC#N)Cc1ccccc1OCC(F)(F)F
",2.97318,0.7906162819689999,2.266464623997889
"CCC1(CC)CCN([C@H](C[NH3+])c2ccc(OC)cc2)C1
",2.4903,0.8667048788860001,3.4616878223547527
"Cc1ccsc1[C@@H]([NH3+])[C@@H]1CSCCS1
",2.18812,0.8686990207430001,4.690615015303979
"CN(CCOCC1CC1)c1nccnc1C[NH3+]
",0.0813,0.700670563258,3.3058502356867097
"CCC1C[NH+](c2ccc(N)c(C)c2)C1
",1.13342,0.683219588194,4.0039214763803965
"CCOC(=O)c1sccc1NC(=O)Cn1c(-c2ccc(F)cc2)nc(C)cc1=O
",3.2347200000000003,0.614644921795,2.3287743232306277
"O=C([O-])CCCCCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S
",1.5204,0.465016434612,2.8606340933195007
"CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC1
",-1.4193,0.699115672418,3.581151225461189
"COc1ccc2c(c1)CCC/C(=C\N(C)C)C2=O
",2.6597,0.5901453979819999,2.341283118299605
"CCC[NH2+][C@@H]1[C@H](Sc2nc(C)cs2)CCCC1(C)C
",3.46432,0.882527841753,4.5973332352553715
"Cc1cccc(-c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cn2)c1
",5.27114,0.6821764945569999,1.7984153831755378
"CCCCNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C
",2.9741,0.848141812131,2.3754941128304328
"COc1ccccc1Nc1cc[nH+]c2ccc(Br)cc12
",4.1686,0.751846353748,3.0472043895558936
"O=C(c1ccccc1I)N(Cc1ccccc1)c1ccccn1
",4.5332,0.562297125692,1.9944088889325011
"CC[C@@H]1CCC[C@@H](NC(=O)/C=C/C2CC2)C1
",3.0376,0.7182150754279999,3.2200455972678643
"C[C@H]1N=C2C(F)=CC=C[C@H]2[C@@H]1CC(=O)NCCCc1csc(N)n1
",2.6629,0.7727802721439999,4.305690755783487
"O=C(OCc1cc2ccccc2nc1Cl)c1ccc(CO)cc1
",3.7375,0.568737795785,1.9390355771696388
"C[NH+](CCn1c(=O)oc2cccnc21)CC1(O)CCCC1
",-0.1907,0.827177638187,4.094312075966913
"Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)CCC4=O)nc3N2)cc1
",3.52532,0.659024638222,3.609449079523555
"CCc1ccsc1CNc1nc(Cl)ncc1F
",3.5051,0.845498910135,2.774821389532864
"Cc1ccc([C@H]2CSCCN2Cc2noc(-c3ccoc3)n2)o1
",3.52112,0.7074990192030001,3.4871708981918346
"O=C(NC1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
",3.3307,0.81170267937,2.614409899260359
"C[NH+](CC(=O)NCc1ccco1)C1CCC([NH3+])CC1
",-1.0364,0.67030950466,4.676749450341312
"CCC1CCC(NC(=O)c2cccc(N3CCCC3=O)c2)CC1
",3.512,0.903190552145,2.047012500246561
"Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c([N+](=O)[O-])cc1C
",3.80774,0.241194964324,2.2829848002992392
"Cc1ccccc1-n1ncc([C@@H](C)NC(=O)Nc2ccccc2)c1C
",4.37184,0.712596026879,2.410114870476283
"COc1cccc(/C=C2\N=C(c3cccc(Cl)c3Cl)OC2=O)c1OC
",4.3551,0.561623504872,2.366265082330488
"CC(=O)c1ccc(OS(=O)(=O)c2cccs2)cc1
",2.7184,0.6357006724800001,2.035648656761147
"N#CCN(Cc1ccccc1-n1cccn1)C1CCCC1
",3.14048,0.779655869771,2.4586128512014
"CCOc1cccc(C(=O)N2C[C@@H](C)c3ccccc32)c1
",3.8492,0.827887212,2.4206951528899907
"CC(C)NC(=O)c1ccc(OCC2CCN(C(=O)C3CCCC3)CC2)cc1
",3.6324,0.8078918018699999,2.026091396403457
"Cc1cc2ncc([C@@H](C)NC[C@@](C)(O)c3ccc(C)o3)c(C)n2n1
",2.80586,0.748260245646,3.7216188769585012
"CCOc1cccc(NC(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
",4.4375,0.780576424709,1.9832798079918668
"Cn1cc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)cn1
",0.6268,0.7963470873270001,4.009704149103142
"CCOC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)COC(C)(C)C3
",2.8818,0.544371548397,2.643996541798684
"CCOc1cc(/C=N/N2C(=S)N=N[C@H]2[C@H]2C=C(c3ccccc3)N=N2)ccc1O
",4.3791,0.5447828838050001,4.137779515968232
"CC[C@H](NC(=O)N(C)C(C)C)c1ccccc1OCC(=O)N(C)C
",2.6545,0.8300819827,2.794345730678609
"Cc1cc(C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)c(C)s1
",3.40174,0.559469510899,2.4520020457113456
"CC[C@@H](C)CN(C)C(=O)c1ccc(F)cc1Br
",3.7063,0.8069187261849999,2.5908404219906838
"CCn1c(C(=O)Nc2cccc(F)c2)cc2sccc21
",4.1141,0.7435219087639999,2.1105020302092505
"O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1
",3.1439,0.470840111445,2.283641295147598
"Cn1cc(CCC(=O)Nc2c(F)cccc2Oc2ccccc2)cn1
",3.9228,0.7155955812710001,2.1232435438689503
"Cc1ccccc1[C@@H]([NH2+]C[C@@H]1[NH+]=c2ccc(C)c(C)c2=[NH+]1)c1ccncc1
",-1.90004,0.520223445369,4.879745332278263
"C[NH+](C)C1(CNCc2cc(Cl)cs2)CCCCC1
",2.3385,0.850778997543,3.8815955164896527
"O=S(=O)(c1ccc2nsnc2c1)N1CCCCC1
",1.8659,0.8491688854739999,2.191552408240435
"COc1c(C)cc(C[NH+]2CCC(C(=O)NC(C)C)CC2)cc1C
",1.63154,0.8736038356649999,3.4708518608859222
"CC[C@H](C)[NH+](C)CCNC(=O)N1CCN(c2ccccc2O)CC1
",0.537,0.7249714156559999,3.7739623484124216
"O=S(=O)(NCCSCc1c(F)cccc1Cl)c1c(F)cccc1F
",3.969,0.696512185892,2.3394894473466614
"COc1cc([C@H]2Nc3ccc(C(=O)N(C)c4ccccc4)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O
",5.7236,0.288643895751,3.476576050781889
"N#Cc1ccc(N2CCC[C@@H]2CC(=O)[O-])cc1[N+](=O)[O-]
",0.57528,0.5972942249750001,3.4177100551219852
"COCC[C@H](C)C(=O)Nc1ccc(C)c(I)c1
",3.21072,0.818441741091,2.585164970485668
"CC(C)n1cnnc1[S@](=O)[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C
",2.05,0.902321577306,4.073215670882783
"FC(F)(F)CO[C@H]1CCC[C@@H]([NH2+]Cc2ccccc2Cl)C1
",3.2935,0.868916117815,4.051571876641143
"CCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1
",2.833,0.6819191686,2.2234087131144644
"NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2
",2.286,0.338646965925,3.79998181402144
"Cc1c(N2C(=N)S/C(=C\c3cccnc3)C2=O)c(=O)n(-c2ccccc2)n1C
",2.93509,0.6897545319830001,2.687694789063832
"O=C(CCc1ncc(-c2ccc(F)cc2)o1)NC[C@@H]1CCC[C@@H]1O
",2.6905,0.84905063824,2.9754461800901524
"CC(C)(C)N1C(=O)c2ccc(C(F)(F)F)cc2[C@H]1O
",2.9506,0.781806724876,3.1252041337531384
"CC[C@H](SC)C(=O)Nc1cc(C)cc2cccnc12
",3.62332,0.901666488246,2.7842881537762416
"C[C@@H]([NH2+]Cc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1
",3.3444,0.755721382877,3.3575767162271752
"C[C@H](Cc1ccsc1)[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.5271,0.8334594623630001,5.483781172972731
"C[C@@H](C[NH3+])C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",-1.9485,0.636573970378,4.8931376682737815
"COc1ccccc1CNC(=O)CSc1nnc(-c2cccs2)n1N
",2.1375,0.486989165983,2.195133928484335
"Cc1ccc2nc(NC(=O)CCCN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)sc2c1
",4.13472,0.718943318506,3.9444570499756746
"CCNC(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C
",-0.8238,0.660461394237,3.8796168760108394
"O=C(C=C1CCSCC1)N[C@H](c1ccccc1F)C1CCCC1
",4.6266,0.7782189680239999,3.332356735971264
"C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1
",1.7404,0.817352926495,2.4868958438939006
"COCC[NH+]1CCC(CNC(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1
",-0.1744,0.723776620662,3.9625504609421545
"Cc1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n[nH]1
",3.45392,0.76892411469,2.3383390571987928
"Cc1noc(CNC(=O)N2CCc3cc(Br)sc3C2)n1
",2.46992,0.895834544172,2.7698413014643126
"CC1(C)CC(NC(=O)CS[C@@H]2NN=C(C3=c4ccccc4=[NH+]C3)O2)CC(C)(C)[NH2+]1
",-2.0996,0.468991090436,5.244980375179796
"CN(C(=O)c1cccc(C[NH+](C)C)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",0.3688,0.8618234934919999,4.079950344024881
"CCOC(=O)c1cc2c(cc1Br)OCCO2
",2.397,0.7837255967829999,2.072382321502179
"O=C(Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",3.2837,0.782673627164,2.0349135576291992
"COc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1cncc(C)c1
",3.14082,0.924240211721,2.7913007423517016
"CCCC[NH2+]Cc1cccc(Oc2ccccc2)c1
",3.3424,0.7414371548350001,2.718659657810232
"CC(=O)Nc1nc2cc(NC(=O)CCC(=O)N3CCCCCC3)ccc2s1
",3.3760000000000003,0.8055526733059999,2.133539348451409
"CC(C)(CCl)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1
",3.0834,0.8240777071,2.6533551694423
"COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2ccccc2C)c1
",3.2549,0.6597641866399999,2.067521263358449
"Cc1cc(Cl)ccc1Oc1cc(C)c(N)c(C(=O)[O-])c1
",2.69484,0.8780927682490001,2.527938872314514
"Cc1cc(NC(=O)NNc2nc(-c3ccncc3)no2)nn1C
",1.32212,0.627430102949,2.7479299827640435
"COC(=O)[C@@H](C)[C@@H](C)[NH2+]Cc1ccccc1
",0.9476,0.764717129074,3.7601579748902423
"Cc1ccc(N(C)C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
",2.74052,0.581056996095,2.407162059040063
"C[C@H](OC(=O)c1cc2cccc(Br)c2o1)[C@@H]1CCOC1
",3.7771,0.775080396765,3.360285305974937
"Cc1cc(O[C@@H](C)c2ccccc2)ccc1NC(=O)NCCO
",3.2488200000000003,0.7539452876880001,2.363124027325144
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1nccn1C
",3.42252,0.608402410242,2.6899537397734523
"O=C(N/N=C/c1cccc(O)c1)[C@H]1C=C(C23CC4CC(CC(C4)C2)C3)N=N1
",3.777,0.610408577378,4.804870070893524
"O=[N+]([O-])c1ccc(C[NH+]2C[C@H]3CC=CC[C@@H]3C2)o1
",1.1687,0.502912442781,4.887739530159967
"COc1ccc(CO)c([C@H]2CCC[NH2+]2)c1
",0.5858,0.777704137279,3.9839685689719335
"COC[C@@H]1CN(C(=O)C(=O)Nc2ccccc2-c2ccccc2)CCO1
",2.1659,0.857548724668,2.611122098844559
"COc1cccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)c(C)c2)c1
",3.45134,0.542855386051,2.332622087036833
"Cc1ccc(Oc2ccc(F)c(F)c2)c(N)c1
",3.64772,0.784943744691,1.8202250106457945
"CC(=O)c1cc2cc(C)ccc2nc1Cl
",3.39922,0.532822033723,2.045779647884593
"C[C@H](CC(=O)N[C@@H]1CCc2cc(N)ccc21)CC(C)(C)C
",3.8347,0.801316161201,3.1019273010561563
"C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCOc3ccccc32)C1
",2.3899,0.837854406651,2.9170376654286247
"O=C1N(c2ccccc2)Cc2nc(=O)n(Cc3ccccc3)n21
",2.0814,0.7473067058859999,2.3741944228016187
"CC(C)(C)OCc1cccc(CNC(=O)c2ccc(O)cc2O)c1
",3.3429,0.7714135700650001,2.1162663704235847
"Cc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2CO)c(F)c1
",2.80672,0.791876621245,2.7927779173109712
"C[C@@H]1CC(NC(=O)NCCOCC(=O)[O-])C[C@@H](C)C1
",-0.1232,0.6793683418719999,3.591573639408546
"CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)CC1
",3.2617,0.581899442153,2.7995909671614503
"O=C(CCc1nc(-c2cc(Br)cs2)no1)Nc1nc[nH]n1
",2.25,0.7155984358319999,3.1300514388432665
"N#Cc1ccc(-c2ccc(CO)cc2)o1
",2.31058,0.808123184926,2.2205195230972983
"CCO[C@@H](C)c1noc(CNC(=O)N2CCc3ccc(O)cc3C2)n1
",2.1406,0.863213209257,3.100179875893402
"O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1Br
",3.5187,0.6746118946140001,1.8585287152815264
"CC(C)c1cc(C(=O)Nc2ccc(C[C@H]3NC(=O)NC3=O)cc2)on1
",1.8008,0.7222065841040001,2.8878576037992967
"Cc1ccc(C)c(N2N=C(C(=O)N3CCC[C@@H](C(N)=O)C3)CCC2=O)c1
",1.51014,0.897444931585,2.8977710219214803
"CCn1cc(NC(=O)NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)ccc1=O
",0.208,0.599928542882,4.2407067290513645
"NC(=O)CCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1
",2.6277,0.7834510390170001,2.1853555476368385
"C#CCn1/c(=N/C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)sc2ccccc21
",3.0682,0.572774027685,3.1869969081032368
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(F)c1
",1.8781,0.925597506622,2.4416100509349
"COc1ccc(NC(=O)NCc2nc3ccccc3s2)c(OC)c1
",3.6352,0.722490350432,1.9584187571672764
"COc1ccc([C@@H](C)NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1F
",2.1702,0.812082832676,2.4823731623120353
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@H]1CC12CCOCC2
",3.40522,0.9241900958,3.542016638119096
"CCC[C@](C)(CO)NC(=O)NCc1ccc2c(c1)OCCO2
",1.8081,0.7538051179180001,2.8652666266172826
"COc1ccc(COCC[NH2+][C@H]2CCOc3ccc(F)cc32)cc1
",2.4381,0.792069986692,3.4083473034808063
"Cn1ncc2c1CCC[C@H]2Nc1cccc(S(N)(=O)=O)c1
",1.557,0.908365956651,2.8434178777922057
"Cc1nn(C)c2ncc(NC(=O)N(C)[C@H](C)CS(C)(=O)=O)cc12
",1.17352,0.912983845165,3.1113750002614147
"Nc1ccc(-c2ccc(NC(=S)N[C@H]3CS(=O)(=O)C[C@H]3Cl)cc2)cc1
",2.6266,0.419306667179,3.1043320943599118
"O=C(COc1ccccc1)NCC(=O)N/N=C\c1ccc(Br)cc1
",2.0944,0.563782107164,1.8971003625184488
"Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1C
",4.97284,0.338244412288,2.3295563501549754
"Cc1nnc([C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)o1
",4.54726,0.358258993195,2.814770401365857
"NC1=[NH+]C[C@H](c2ccc(O)cc2)N1C[C@@H]1CCCO1
",-0.6768,0.704288107383,3.979430261248245
"O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1)NC1CCCC1
",2.9847,0.757036288915,2.1459001876122468
"O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/n2cnnc2)c1
",2.0588,0.491762010951,2.6366844148790647
"CO[C@@H]1CCCN(C(=O)N[C@H](CCCO)c2ccccc2)C1
",2.3206,0.848840991877,2.8963703692161804
"C[C@H]1CCN(C(=O)NCCc2ccsc2)C[C@@H]1O
",1.7029,0.883429086048,3.1264801497214023
"COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O
",3.82982,0.5273476019810001,2.2850452736991684
"CCOC(=O)C[C@H](C)CNC(=O)c1cccc2ccc(C)nc12
",2.86232,0.8262797538169999,2.6146611131239617
"CCOc1ccc(NC(=O)[C@@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1
",2.6711,0.797572746198,2.8558114702828767
"Cc1cc(C)c2c(c1)N(C(=O)[C@H](C)n1cncn1)CCC2
",2.43534,0.8506182867030001,3.0087620759669136
"CC(C)[C@@](C)(O)C[NH2+][C@H](c1ccccn1)C1CCCC1
",2.2833,0.8394835724840001,4.114066928299982
"CNC(=O)CCn1c(CCCl)nc2cc(Cl)c(Cl)cc21
",3.2605,0.8391990892929999,2.3912002709159133
"CCc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1
",3.80174,0.568817300749,3.007342427835608
"Cc1cccc(OC[C@@H](C)NC(=O)C(=O)Nc2nn(C(C)C)cc2C#N)c1
",2.1663,0.7610983229870001,3.2038878685162167
"CCOc1ccc(C2=CCN(C(=O)c3cnn(C(C)(C)C)c3)CC2)cc1
",3.9663,0.806754497774,2.5049759594320484
"CN(Cc1nccn1C(F)F)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1
",1.4326,0.7850061338609999,4.395809275559734
"CCNC(=O)CNC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",1.7444,0.767415869367,3.227324010277981
"CC[C@@H](C(=O)N1CCOCC1)n1c(=O)[nH]c2ccccc2c1=O
",0.4997,0.911249001449,2.743827222591418
"CN(C)C(=O)c1cc(NCc2nc(C(F)(F)F)cc(=O)[nH]2)ccc1F
",2.2417,0.824043590737,2.6383074933523023
"O=C(NC[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)c1
",2.4421,0.795028649121,2.581055970297664
"Cc1ccnc(NC(=O)c2c([O-])n(C)c3ccccc3c2=O)c1
",1.56782,0.7852275478090001,2.5995207825892184
"C[C@H]1C[NH+](/C=C\C(=O)[O-])C[C@@H]1C
",-1.5793,0.537508693953,6.019774837173524
"CCOCCNC(=O)NCC1([NH+]2CCCCC2)CCCCC1
",1.0938,0.624739907759,3.7760930687252183
"Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(C(N)=O)cc1)C2
",2.74942,0.910209967176,2.575162904532915
"COc1ccc(NC(=O)[C@H]2CC23CC[NH+](Cc2cccc(OC)c2OC)CC3)cc1Cl
",3.1895,0.6766828097480001,4.1427441111753796
"CCc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
",3.655,0.619811776961,2.2616476256301645
"CSc1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2s1
",4.4724,0.658173058493,2.141039982496931
"CCOCCCNC(=O)N[C@H]1CCC[C@H]1CO
",0.8732,0.591025510815,2.9860162037600886
"C[C@@H](O)C[C@@H]1CCCCN1S(=O)(=O)N1CCCC1
",0.9524,0.84363408639,3.169323624834524
"O=C(NCc1ccc2c(c1)OCCO2)NNc1ccccn1
",1.6791,0.7542355346430001,2.2151463157666385
"C[C@H](O)C1CC[NH+](Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
",1.533,0.64912713955,4.3169976075695375
"CC(C)(C)C(=N)NC(=O)c1ccc([N+](=O)[O-])o1
",1.94097,0.35739637341200003,2.92269280561678
"C[NH+]1[C@H]2CC[C@@H]1CC(OC1c3ccccc3CCc3ccccc31)C2
",3.0993,0.8797249238779999,5.13859090048243
"CCOC(=O)CNC(=O)NCCc1c[nH]c2ccccc12
",1.5727,0.712255847155,1.9901443896629392
"COCc1ccccc1NC(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",2.9453,0.905921375602,2.142884680992696
"O=C(Cc1ccon1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.5428,0.931894547492,3.1660694220874053
"C[C@H]1OC2=NC=NC(=O)C2=C1C(=O)N(C)C[C@@H]1CC=CS1
",1.1463,0.7938310629809999,4.659936674555093
"C[C@@H]1C[C@@H]1C(=O)N1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
",-0.7661,0.7338428328740001,3.2097397989342697
"CC(C)Cn1cc(NCc2ccn(-c3ccccc3)n2)cn1
",3.3369,0.744607536358,2.3350913860329108
"Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1
",2.59104,0.553262950928,2.3088623242920523
"Cc1cnc(C(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)cn1
",2.75552,0.92561790364,2.5850754722145783
"CC1=C(C(N)=O)[C@H](c2ccccc2F)N2NC(CCCO)=NC2=N1
",0.9869,0.7589109524809999,3.14548512864072
"COc1ccccc1Oc1c(C)oc2c3c(ccc2c1=O)OCN(Cc1ccc(C)cc1)C3
",5.5628400000000005,0.391802835167,2.5183963490418453
"COc1cc(-n2cccc2)c(Cl)cc1C(=O)N[C@H](C(N)=O)c1ccccc1
",3.0957,0.6767810182199999,2.704729640044828
"O=C(C=C1CCSCC1)NCC1(c2ccc(Cl)cc2)CCOCC1
",3.9578,0.7924867607699999,2.9772433534405667
"CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
",2.4149,0.601295717555,2.9498842342713107
"COc1ccc([C@H](CO)[NH+](C)Cc2cccc(O)c2)cc1
",1.1491,0.756717103182,3.753565096980125
"O=C1c2ccccc2N[C@@H]1/C=N/c1ccc(Cl)cc1
",3.7193,0.821348861319,3.0395377487096114
"O=C(COc1ccccc1N[C@@H]1CCC[C@@H](C2CC2)C1)N1CCOCC1
",3.3049,0.832815828736,2.944661753083597
"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(F)cc1OCC1CC1
",2.9645,0.799869532197,2.6963138675355616
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC2CCOCC2)cc1
",4.0487,0.326417063651,2.1980368740790457
"Cc1c(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cnn1-c1ccc(Br)cc1
",3.56702,0.60800885297,2.0980847310687896
"Cc1ccc2c(c1)-c1c(c(C(=O)NCc3ccc(F)cc3)nn1C)CS2
",4.07032,0.731055792123,2.39454944788362
"O=C1C(=O)N(CCOCC(F)(F)F)c2cc(F)c(Cl)cc21
",2.5873,0.484255281751,2.516262301750851
"Cc1nn(C)c(N(CC(C)C)C2CCCC2)c1C(N)=[NH2+]
",0.59792,0.62320950757,3.2489414364170788
"OCCN(Cc1ccno1)Cc1ccccc1Br
",2.4316,0.8899077062430001,2.4624071419682463
"O=C(CCNC(=O)c1ccco1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
",2.5985,0.7624827476989999,2.337905071615033
"CSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
",4.12,0.688634767621,2.198446032556733
"O=C1/C(=C/NC2CCCCCC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21
",4.5737,0.540399910114,2.905669926155145
"COCCn1cc(CC(=O)Nc2nccs2)c2ccccc21
",2.9254,0.7540415269640001,2.2138791264175257
"CC[NH+]1CCC([C@H](C)[NH2+]C2CCCCCCC2)CC1
",1.366,0.776646238044,5.076473133324996
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)Nc1c(F)cccc1F
",1.2652,0.830495549234,3.9379347017576003
"Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)[O-])c2cc1C
",1.34304,0.847578529359,3.3711211649482213
"CCS(=O)(=O)CCN(C)C(=O)c1cc(Cl)ccc1OC
",1.8553,0.8077717161839999,2.1849477257252534
"C[C@H]1CN(C[C@H](O)COC(C)(C)C)C[C@H](C)O1
",1.2716,0.819143010457,3.38049733906389
"N#Cc1ccccc1N1CCCC[C@H]1C(=O)[O-]
",0.66708,0.7604048118800001,3.0238629219906836
"Cc1cccc(C)c1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O
",2.50596,0.6339942664930001,2.4121960112947054
"c1ccc2c(c1)ccc1cc3sc(=[N+]4CCCC4)nc-3oc12
",3.7133,0.355618056157,3.0907051753685746
"C[C@H](Cc1ccsc1)NS(=O)(=O)c1cccc(C#N)c1
",2.52928,0.921022783411,2.715419690486621
"C#CCOc1ccccc1[C@@H]1NC(=O)[C@@H]2CCCCN21
",1.6815,0.856618847634,3.3314595486107064
"CN(C(=O)C1(c2ccccc2)CCC1)C1CCN(c2cccc(F)c2)CC1
",4.3748,0.768001215127,2.311847240559299
"CCCn1cc(N[C@@H]2CS[C@H](C)C2)ccc1=O
",2.5642,0.892053086701,3.620262357606244
"CN(CCOCC1CC1)C(=O)[C@@H]1CCC[NH2+]C1
",-0.1552,0.678146004577,4.048997537375299
"Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H]1[C@H]1CCCC1=O
",2.01074,0.840798269287,3.2038136335983864
"C=CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@@H]1C
",-0.6141,0.642304415261,5.41617190604601
"O=C(COC(=O)c1cc(Br)ccc1O)c1ccccc1
",3.1944,0.678269472755,1.7424880481386893
"CCc1ccccc1CNC(=O)NCc1ccc(COC)cc1
",3.3948,0.80682263826,1.8204663464004085
"O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2Cl)oc1NCc1ccccc1
",5.2111,0.387974198815,2.436859795398119
"NC(=O)CN1CC2(CCC1=O)CC[NH+](Cc1ccc3[nH]ccc3c1)CC2
",0.4407,0.759300642173,4.217826098844556
"O=C(Nc1cc(-c2ccco2)ccc1F)C1=CCCCO1
",3.7185,0.909244870146,2.484820669612498
"Cc1ccncc1NC(=O)NCc1ccccc1N1CCOCC1
",2.54832,0.904311854031,2.1016086281658417
"CCn1nc(C(C)C)cc1C(=O)Nc1cnn(-c2ccccc2F)c1
",3.6035,0.751522507195,2.4449053021107083
"CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(C)C
",2.7969,0.412406309211,2.616663000882524
"O=C1/C(=C/c2cccc(O)c2)Oc2ccc(Br)cc21
",3.7709,0.790403173306,2.244759199934773
"CCC[C@H]1C[NH2+]C(C)(C)CN1Cc1nc(C)c(C)s1
",2.08624,0.920874777522,4.2101813043847045
"C[NH2+][C@H](C)c1ccc(C)cc1O[C@H](C)[C@@H](C)O
",1.39732,0.822779542712,4.174558877525428
"O=C(Nc1nccs1)[C@@H]1CCC[NH+]1Cc1ccc(F)c(C(F)(F)F)c1
",2.487,0.807395344648,4.288690555898372
"CC(C)n1cc(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)cn1
",3.1563,0.896366076687,2.8138472648424813
"O=C1[C@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccccc1
",0.2125,0.449211322491,4.214754172640231
"COc1ccc(N2C(=O)S[C@H](CC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)c(OC)c1
",1.3701,0.609947393747,3.1563048740692667
"COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
",2.5565,0.626690006112,3.3445342489308536
"CCOC(=O)N1CCC(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1
",4.4219,0.631393910752,3.3299273489579324
"Cc1ccc(CN(C)c2cc(C)c(F)cc2[C@@H](C)[NH3+])cc1
",3.38184,0.9000886422229999,3.148885152889989
"N#Cc1ccc(S(=O)(=O)[N-]Cc2ccnc(OC3CCC3)c2)cn1
",2.54218,0.7959984734810001,3.419519003085041
"Nc1cc(F)ccc1O[C@H]1CCO[C@]2(CCSC2)C1
",2.8414,0.84171344259,4.157785080419352
"CO[C@@H](CNC(=O)N1CCC[C@@H](CN2CCOCC2)C1)c1ccc(F)cc1
",2.267,0.825627370345,3.083897403284181
"O=C(CCc1cccc(F)c1)NNC(=O)c1cccnc1
",1.6145,0.8466172774770001,1.8650213127398607
"O=C([O-])CCCC(=O)N1CCC(C2[NH+]=c3ccccc3=[NH+]2)CC1
",-4.4145,0.548712761813,4.114914598148659
"CCC(C)(C)[NH+](C)Cc1ccc(Br)cc1N
",2.2346,0.8190421897840001,4.07269110670725
"O=c1c(/C=C2\SC(=S)N=C2[O-])coc2ccc(Cl)cc12
",2.5778,0.753146714466,3.2855652459408877
"Cc1nc(C)c(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)C2CC2)CC3)s1
",2.31904,0.854405634368,2.7691181258087507
"Cc1ccn2nc(NCc3ccc(C)s3)nc2c1
",3.01974,0.7764371068829999,2.5885908697788977
"C[C@H]1CCc2c(F)cccc2[C@H]1NC(=O)Cn1ccc(=O)n(C)c1=O
",1.1259,0.917880549206,3.4270445453871448
"COc1ccc([C@@H](C)Nc2nc(Cl)ncc2Cl)cc1
",3.9651,0.837818992054,2.557059706751568
"Cc1ccc(/[N+]([O-])=C/c2ccc(Br)cc2)cc1
",4.01842,0.342226542139,2.1442531203020945
"OC[C@@H](Cc1ccncc1Cl)c1ccc(Br)cc1
",3.8161,0.8978872503799998,2.6783465512099163
"Cc1ccccc1[C@H](NC[C@H](O)c1ccco1)C(C)C
",3.60832,0.82341916984,3.0411433019263567
"CCCCc1nnc(SCc2cc(=O)oc3cc(CC)ccc23)n1N
",3.2956,0.389233432455,2.4864183000986357
"CCn1ncnc1-c1c(-c2ccccc2)ncn1[C@@H](C)Cc1cc(C)n[nH]1
",3.66372,0.553162082782,3.457590571218919
"COc1cc(OC)c(C(=O)Nc2cc(C)ccc2C)cc1OC
",3.58154,0.8934285743350001,1.7229903224243834
"CCc1nc(CNc2cccc(Cl)c2C)no1
",3.20592,0.8929995681209999,2.2287060049174805
"O=C(NN=C1CCC(c2ccccc2)CC1)c1ccc2c(c1)OCO2
",3.8589,0.8383889265790001,2.283782421207828
"COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
",2.6926,0.802043296052,1.7272498691276803
"Cn1nc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c2c1NC(=O)C[C@H]2c1cccs1
",3.0451,0.488366220171,3.2868640524781085
"CCN(CC)c1ccc(C(=O)NOCc2ccccc2)cc1
",3.3944,0.780899545757,1.9240442363076369
"N#CCCN(Cc1cccnc1)C(=O)COc1ccc(F)cc1
",2.54198,0.786226946476,2.081309003743064
"CCOc1cc(C)ccc1NC(=O)NC1CCCC1
",3.45782,0.854036783459,1.8009079178834924
"CCOc1ccccc1Nc1ccc(C(=O)[O-])cc1N
",1.7746,0.815089404561,2.3429240371496807
"C[C@H]1CCCC[C@@H]1N(C)C(=O)COc1cccc2c1NC(=O)CO2
",2.4334,0.919249306352,3.285957482470637
"N#Cc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1Cl
",4.256480000000002,0.864502973277,1.8838067044823459
"O=C1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CCN1
",0.965,0.835544155448,2.352328785267334
"CON(C)C(=O)C[NH+]1CCCC[C@@H]1c1ccc(C)o1
",0.71772,0.8318085301970001,4.68102409156887
"O=C([O-])C1(O)CCC(F)(F)CC1
",-0.3233,0.6208157376510001,3.7268055812589536
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)o1
",2.4356,0.93424942133,2.0583715556548423
"CSc1nc(C)c(CCC(=O)N2CC[C@H](C)[C@@H](O)C2)c(C)n1
",1.97724,0.6813993792440001,3.279701248337058
"O=C(COc1ccccc1-c1noc(-c2ccc(F)cc2)n1)Nc1ccccc1
",4.5602,0.500056236779,1.9180073649601381
"Cc1ccc(Cl)cc1NC(=O)CN1CC[NH+](CCC(C)C)CC1
",1.83352,0.835658176684,3.232748667204602
"Cc1cccc(C[S@](=O)[C@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)c1
",3.43222,0.853969881521,3.0895248234414048
"COc1cccc(CO[C@H](C)C(=O)Nc2cccc(C)c2Cl)c1
",4.2008199999999984,0.8273480287039999,2.3928695265855
"CCc1ncc(CN(C)C(=O)C[C@@H](C)C(C)C)s1
",3.3461,0.777786215854,3.0928829199881966
"CCCNC(=O)c1ccc(NC(=O)NCC[NH+]2CCCC[C@H]2C)cc1Cl
",2.0586,0.585920921189,3.867554177241992
"C[NH+]1CCN(c2nc(C(=O)NC3CCCC3)cs2)CC1
",0.1502,0.856141886612,3.457282108388785
"CC1(C)CN(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)CCS1
",3.6037,0.878549291613,3.002939888287304
"O=c1oc(-c2ccccc2)nn1C[C@@H](O)COc1ccc(Cl)cc1Cl
",3.25,0.6979951956780001,2.6296037112130115
"O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@]1(C(=O)Nc3ccc(Cl)cc31)[NH+]1CCC[C@H]21
",2.6609,0.618249378115,5.1602050575463245
"Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2)o1
",4.6463199999999985,0.570398280678,2.204625369021075
"CCc1c(C)nc(Nc2ccc(Cl)cc2Cl)nc1OCC(=O)[O-]
",2.52652,0.855555089219,2.8228760367100967
"Cc1cc(C)n2nc(SCC(=O)c3ccc4[nH]c(=O)[nH]c4c3)nc2n1
",1.88574,0.43047149005,2.6098323846056783
"Cc1cccc2c1ccn2C[C@H](C)C[NH3+]
",1.82772,0.7945634386920001,3.3752273985144843
"CCC(=O)Nc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1
",5.0925,0.751473483032,2.099129148463461
"Cc1cccc(C2=CCN(C(=O)Nc3ccc4c(c3)CCO4)CC2)c1
",4.2511199999999985,0.855768404695,2.2915635649437665
"CCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccnn1CC)CC2
",1.2583,0.8446848160799999,3.3379377860615973
"N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(F)ccc1F
",2.88858,0.8415958450959999,2.897174725710151
"COC(=O)c1ccc(-c2noc(C[NH+]3CCCN(c4ccccc4)CC3)n2)cc1
",1.8184,0.6715325727429999,3.462720933617056
"CCC[C@@]1(C)C[NH+]=C(N)N1c1ccccc1
",0.4607,0.789944899789,3.851177700113846
"C[C@@H](N[C@@H](CO)c1cnn(C)c1)c1ccc(F)cc1Cl
",2.5968,0.889338141593,3.1609046655627187
"CCC[NH2+][C@@H](CC)CN1CC(=O)N2CCC[C@@H]2C1=O
",-0.4284,0.737547934542,4.399706820161032
"CCCCN(CC(F)(F)F)C(=O)[C@@](C)([NH3+])CC
",1.588,0.776320807979,3.7438612448887154
"C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccccc1
",4.2662,0.550650454657,2.0588108515612564
"O=C(c1cccc2c1OCC2)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
",4.0314,0.72686102317,2.424505969129761
"N/C(COc1ccc(Cl)cc1Cl)=N\OCc1noc(-c2ccoc2)n1
",3.5042,0.369241431096,2.7895146977151044
"C[C@H]1CCCC[C@H]1CNC(=O)N[C@@H](Cn1cncn1)c1ccccc1
",3.1449,0.8361353366040001,3.291232720481114
"CC(=O)c1cccc(NC(=O)CSc2nccn2C)c1
",2.3535,0.678302158465,1.9369300811057235
"Cc1n(Cc2ccccc2)c2cc([N+](=O)[O-])ccc2[n+]1Cc1ccccc1
",4.24202,0.292050662804,2.367492825743348
"COc1cccc(Cl)c1CN(C)[C@H](C)CC#N
",3.08258,0.798242409747,2.840295405268277
"CC(C)NC(=O)N[C@H](c1ccc(F)cc1)[C@H]1CCCO1
",2.7534,0.885872647657,2.9403655546736083
"C[C@@H]1CN(C(=O)NCCCN2CCOCC2)c2ccccc21
",2.042,0.869946249943,2.7236235434907314
"O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCN(Cc2cccs2)CC1
",3.9971,0.480977347241,2.3408645803099417
"CC[C@H](O)[C@@H](C)[C@@H]1CCO[C@]2(CCSC2)C1
",2.6957,0.8238733622519999,4.965705398425254
"FC(F)(F)c1cccc(NC2CC[NH2+]CC2)c1
",1.8431,0.822947251772,3.3150723510713247
"COC(=O)N1CCC[C@H]1C(=O)N1C[C@H](c2ccc(OC)cc2)C[C@@H]1C
",2.6304,0.841394827875,3.2082457296637115
"CC1=C(C(=O)N2CCN(C)CC2)[C@@H](c2c[nH]c3ccccc23)n2ncnc2N1
",1.8223,0.7168577604880001,3.325908906180312
"COCC[C@@H](C)C(=O)N[C@@H]1CCC[NH+](Cc2c(F)cccc2F)C1
",1.3009,0.794021131489,4.373649508400492
"C[C@@H](CN1CCOCC1)N1CCN(C(=O)c2ccc(O)cc2)CC1
",0.8707,0.8998109243919999,2.5573285170498448
"Cc1onc(-c2ccncn2)c1C(=O)N1CCc2sc(C(=O)NC(C)C)cc2C1
",2.83822,0.7034255899799999,2.756094377431168
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)N[C@H]1CCCC1(C)C
",3.93122,0.843923988579,2.715601559843254
"COCC[C@H](C)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
",3.80328,0.582951978826,2.499679056910944
"O=C1CN(Cc2nnc(-c3ccco3)o2)CCN1
",0.2614,0.858465868215,2.5036284884012048
"Cc1ccc(OS(=O)(=O)c2cccc3cc(C)cnc23)cc1
",3.61934,0.6752565937389999,2.0898762107847717
"Cc1cc(C)cc(CSCC2(CBr)CCOCC2)c1
",4.72834,0.6834850565889999,2.704484840960415
"Cc1ccc(OCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1C
",3.01104,0.786438889764,2.5080486925050973
"COC[C@H](C)CC(=O)N[C@@H]1CCCCC[C@@H]1[NH3+]
",0.7184,0.710770112526,3.9588259151686347
"CNC(=O)CCC[NH+](C)Cc1cccc(O)c1
",-0.0669,0.6682390987219999,3.839610241957951
"COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCC(=O)c4ccccc4)nc3nc2C1
",4.0206,0.316147914154,3.0694687835386194
"COC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2cc(C)ccc2C)C1
",1.7685400000000002,0.921701115688,3.9125041061221593
"O=C(CSc1nncn1-c1ccccc1)c1cccs1
",3.3038,0.526331457978,2.1444800717930037
"C[C@H](Cn1cccn1)OC(=O)c1ncoc1-c1ccc2c(c1)OCCO2
",2.5548,0.648569914646,3.2307080664558936
"CCn1nc(C)c(NC(=O)N[C@H](Cc2ccccc2)c2cccs2)c1C
",4.68684,0.633783594074,2.7061799616304203
"Cc1ccc([C@H](SC2COC2)[C@@H](C)[NH3+])cc1
",1.79852,0.874295255165,3.8649009818832485
"CCN(CC)C(=O)N1CCC(C(=O)Nc2cc(C)ccn2)CC1
",2.50232,0.926282805197,2.1956717441276794
"O=C(Nc1ccc2nccnc2c1)[C@@H]1C[C@@H](Sc2ccccn2)C[NH+]1Cc1cc(F)ccc1F
",3.2598,0.437958593905,4.287957863632363
"CCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
",3.3126,0.472330353659,2.5404220054074127
"CCC1(CC)CC[NH+]([C@@H]2CCC[C@@](C#N)(NC)C2)C1
",1.50578,0.815567902018,5.33757351787412
"CC[NH2+][C@H](COC)C(C)(C)c1ccccc1
",1.5625,0.783526767243,3.666941406407551
"CCN[C@@]1(C#N)CC[C@@H](Oc2cccc(F)c2F)C1
",2.76798,0.905857513608,3.5256435400449213
"[O-]c1ncnc2c(Br)[nH]nc12
",0.189,0.695418834015,3.9948742817066587
"Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3C)Oc3ccccc32)cc1
",3.89844,0.6692458318,2.538679728091937
"C[C@H](NC(=O)Nc1cccc2ccccc12)c1cn[nH]c1
",3.4456,0.672950989838,2.629227649737404
"NC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)C1
",3.6925,0.7061586876100001,2.558858026840221
"CN1CCO[C@H](C(=O)N(C)Cc2csc3ccccc23)C1
",2.1903,0.873883183538,2.9695543836592204
"COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc([N+](=O)[O-])c1C
",2.89862,0.383858171654,2.593139609664864
"CCc1onc(C)c1NC(=O)C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",2.87052,0.7787427369519999,3.5336420791586605
"CC(C)c1ccccc1-n1c(SCC(C)(C)O)nc2ccccc2c1=O
",4.3721,0.513870918058,2.2968794894636595
"O=C1Nc2ccccc2C[C@H]1CCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
",4.5935,0.642873502324,3.173925665147233
"CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Br)cc3C)ccc21
",3.85742,0.7866324413570001,2.1828820054074107
"CC(C)Oc1ccc(NC(=O)NCc2ncc[nH]2)cc1C#N
",2.39028,0.7886213085160001,2.3967896102884936
"C[C@@H]1CN(C(=O)c2csc3ccccc23)C[C@@H](C)O1
",3.1507,0.78885965266,2.8955424757004598
"C/C=C\c1ccc(OC[C@H](O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1
",4.2816,0.6283869026519999,2.7946185948502245
"Cc1[nH]c[nH+]c1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1
",2.50562,0.630673615052,3.0093189628081216
"CNC(=O)NC(=O)[C@H](C)Nc1cccc(NC(=O)c2ccccc2)c1C
",2.50332,0.662023876206,2.4334633296137884
"CC1(C)C(C(=O)Nc2cc(Cl)ccc2/C(N)=N/O)C1(C)C
",3.0552,0.34287973544600003,2.5084256717142206
"C[C@H](C(=O)[O-])[C@@H](C)[NH2+]C[C@@H]1CCCC[C@@H]1CO
",-0.877,0.666491412882,4.982585584499793
"COCCC(=O)Nc1cc(F)ccc1NC(C)C
",2.6210000000000004,0.8175828453919999,2.026960166965228
"Cc1[nH]ccc(=O)c1O[C@@H](C)C(N)=O
",-0.06408,0.730803681041,3.1839233655512063
"CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)c(C)n1
",1.24852,0.814060467952,2.716459814764153
"Cc1nc(S[C@H]2CCOC2=O)c2ccccc2n1
",2.34582,0.613169627329,2.888497490994114
"C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(Cl)nc2n1
",2.1284,0.7599520387340001,3.5781268196346367
"Cc1ccc(NCc2[nH+]ccn2C)cc1N1CCOC1=O
",1.71632,0.938331258115,3.485879774278323
"COc1ccc2c(CC(=O)N(C[C@@H]3CCCCO3)C(C)C)coc2c1
",3.79,0.775117236743,2.8551283049291527
"C[C@H]1CC[C@](C[NH3+])([C@]2(O)CCC[C@H](C3CC3)C2)C1
",2.366,0.796323523508,4.6949022012264034
"CC(C)[C@H]([NH2+][C@H]1CC(=O)N(C(C)(C)C)C1)c1cccnc1
",1.7415,0.925043063155,4.272126491339556
"CC(C)(C)C1CCN(S(=O)(=O)N(Cc2ccncc2)C2CC2)CC1
",3.0489,0.809798733181,2.540055181612395
"Cc1ccc(Cn2ccc([C@H](C)O)c2)cc1C
",3.20654,0.845702160712,2.7775248082427293
"COc1ccc(N)cc1C[N+]1=CCCC1
",1.6545,0.606695208553,3.1426572690722536
"O=C(COc1ccc2c(c1)CCC2)N[C@@H](CO)C(=O)[O-]
",-1.2189,0.7166430210410001,2.906508976200905
"C[C@@H](OC(=O)c1nc(C2CC2)n2ccccc12)C(=O)Nc1ccccc1
",3.3957,0.702544327394,2.634520502170961
"COc1ccc(C#N)cc1CN1CCOC[C@H]1C1CC1
",2.17768,0.8451545758490001,2.852760566715656
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccnn1C1CCCC1
",3.093,0.5823033317390001,2.5055139236495294
"C[C@@H](O)CCNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",-0.1802,0.657833995667,3.1237773516791094
"Cc1nc2ccccc2n1CCC(=O)N1CC[C@H](O)C[C@@H]1C(=O)[O-]
",-0.16338,0.866493479383,3.3657632668969217
"O=C(CNC(=O)N1CCC[C@H]([NH+]2CCCC2)C1)N1CCCC1
",-0.5385,0.765418311205,4.007103591567654
"COc1cccc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2C)c1
",3.77412,0.483792934516,1.945361312016296
"CCC(C)(C)N(C)C(=O)COc1ccc(C)cc1
",3.02082,0.793799025709,2.0581760029149923
"CC(C)Oc1cccc(CNc2ccccc2)c1
",4.0859,0.819381451386,1.5680734141575972
"COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1c1c[nH]c2ccccc12
",4.60538,0.416274395397,3.2350303164681904
"CC[C@@H](CCO)Nc1cc(Br)cc(F)c1C(N)=O
",2.26,0.7543653227699999,2.9899627276805045
"Cc1ccc(C[NH+](CCc2ccccc2)Cc2cc(=O)c(O)co2)s1
",2.54312,0.6827736738050001,3.86669084555754
"Cc1ccc(CS(=O)(=O)NC[C@@H]2CCCO2)cc1
",1.59342,0.890778150052,2.459395419988196
"C[C@H](CNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)N1CCOCC1
",2.1301,0.8824273512799999,3.1054866518690227
"CCC(CC)c1nnc(NC(=O)[C@@H]2CCCN(C(=O)N(C)C)C2)s1
",2.7738,0.877596377791,2.988961749035252
"Clc1ccc(C[NH2+]CCCN2CCN(c3ncccn3)CC2)cc1
",1.4057,0.77806120244,2.897474407456974
"CCc1nn(C)cc1C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1
",3.60468,0.606961120499,3.099116122026855
"Cc1ccncc1NC(=O)N1CCN(C(=O)CCC(C)C)CC1
",2.50232,0.926282805197,2.147748907589218
"COC(=O)C[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
",2.6748,0.863838900427,2.303023304603581
"CCCC[C@H]1C(=O)N(C)CC[NH+]1Cc1cc2c(cc1OC)OCCO2
",0.8821,0.841231117271,4.233307751378948
"C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)c2nccnc2N)C1
",1.0496,0.759409626435,4.095747276663857
"Cc1ccc(C(=O)Nc2cc(C)ns2)cc1
",3.0122400000000003,0.85521804998,2.0600284753483304
"CCOCCCc1nc2cc3c(cc2[nH]1)OCCCO3
",2.6933,0.8493496640449999,2.4191384811802252
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@H]1CCCC[C@@H]1C
",3.93122,0.843923988579,2.7592735151926
"Cc1ccc(C)c2sc(NC(=O)c3cccnc3)nc12
",3.5604400000000003,0.763200831005,2.0585789532861742
"O=C([O-])[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
",1.0185,0.8645874586360001,2.6623331286614764
"CC(C)[C@@H](CC(=O)NCc1ccco1)[C@@H]1CCOC(C)(C)C1
",3.7633,0.844635771918,3.4378753593080558
"CC[NH+]1CCN(CC(=O)N[C@@H]2CCC[C@@H]2Cc2ccccc2)CC1
",0.7344,0.820762404324,3.9115993764590016
"O=[N+]([O-])c1ccc2nc(N[C@@H]3C=CS(=O)(=O)C3)oc2c1
",1.4586,0.67939978233,3.384092492684422
"CCCCc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1
",3.61602,0.716888530153,2.2224359769898285
"N#Cc1ccccc1OCn1nnc2ccccc2c1=O
",1.69968,0.733800769494,2.125056735186268
"CC[C@@H](C)N[C@@H](C(=O)OC)c1c[nH+]cn1C(C)C
",1.4853,0.7900448064069999,4.51427947098837
"CC1=C(C(=O)N2CC[C@]3(CCC[NH+](Cc4ccc(F)c(F)c4)C3)C2)OCCO1
",1.6405,0.85646656076,4.895118699040016
"C[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C(=O)c1ccc(F)cc1
",3.6641,0.55966184361,2.402084064954627
"Cc1ccccc1CC[C@H]1CCCN(C(=O)CCc2cnn(C)c2)C1
",3.53252,0.788471452409,2.6777985378652325
"CCCCN/C([O-])=C(\C#N)C(=O)/C=C(/C)c1ccc(F)cc1F
",2.42238,0.362335448199,3.1439633461748264
"CC[C@@H](C)CC[NH+]1CCCCC1
",1.4914,0.658197842971,4.882759111965205
"C[C@](O)(CNC(=O)Nc1ccccc1N1CCCC1=O)c1ccc(F)cc1
",2.9817,0.7482190130069999,2.7057808546197286
"CCn1cc(CN(C)C(=O)CCn2cc(C(=O)[O-])cn2)c(C)n1
",-0.17987999999999998,0.7282922838570001,2.9803265861606465
"Cn1ccnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
",1.0898,0.79325353162,2.235615996750056
"O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCOC[C@H]1C1CC1
",2.1879,0.796011716582,3.0826331320450624
"O=C(N[C@@H]1CCCC[C@@H]1OC1CCCC1)c1ccc(-c2ccco2)[nH]c1=O
",3.6351,0.819654689412,3.3017540282560933
"CC(=O)[C@H](C)S[C@H](C(=O)Nc1ccccc1F)C(C)C
",3.4995,0.854211586657,3.08192055156351
"S=c1sc(SCc2cn3cc(Cl)cc(Cl)c3n2)nn1-c1ccccc1
",5.91009,0.296990120575,2.6704935438689503
"Cc1nnc2n1CCN([C@H](C)c1nnc(-c3cccs3)o1)C2
",2.27482,0.7393391530399999,3.23622979349073
"CC[C@H](CO)[NH2+]Cc1ccc(-c2ccccc2)cc1
",2.1879,0.8189586882790001,3.2486625039543657
"COc1cccc(/C(C)=C/C(=O)NCCCn2cc(C)cn2)c1
",2.80992,0.6274220902800001,2.3262964593643662
"COc1ccc(CCN2C[C@H](C(=O)N3CCC(OC)CC3)CCC2=O)cc1
",2.1137,0.768261511232,2.6606248369531844
"CN(CC(=O)NC1(C#N)CCCCC1)Cc1nccn1C(F)F
",2.05268,0.872538976716,2.8928385710507563
"Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC(=O)c1ccc(Cl)s1
",4.0529199999999985,0.7355623756659999,2.8314105355428616
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)CO[C@@H]2CCC[C@H](C)C2)C1
",1.1219,0.8010227378329999,3.616989272039346
"Cc1c([C@@H]2C[C@@H]2C[NH2+]C(C)C)cnn1C
",0.80382,0.7929149113320001,4.5728638617365815
"CC[C@H](c1ccncc1)N(C)CC(=O)NC(=O)NCc1ccco1
",2.0835,0.8148806466249999,2.866622526493087
"CC[C@@H](NC(=O)NCc1ccc(NC(=O)NC(C)C)cc1)c1cccs1
",4.2285,0.561448195178,2.573434562490501
"CC(C)(NC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1
",2.3276,0.875791137377,3.0757521505863217
"O=C(N[C@@H]1CCCC[C@H]1O)c1csc(C#CCCO)c1
",1.5153,0.74709244443,3.4702043343150186
"NC(=O)c1ccc(NC(=O)C(=O)NCCC2CCCCC2)cc1Cl
",2.464,0.709531825766,2.098988487112866
"O[C@H](COc1ccc2ccccc2c1)CN1CC[NH2+]CC1
",0.4585,0.857233597573,3.401657857604631
"Cc1ccc(Nc2nn[nH]c2C(=O)N[C@H](C)c2ccc(F)cc2)cc1C
",3.79524,0.631839068042,2.904076922869848
"CCSc1ccccc1[N+](=O)[O-]
",2.7068,0.408938073799,1.9687499530162285
"CC(C)[C@@H](C(=O)N1CCC(C(=O)c2ccccc2)CC1)c1ccccc1
",4.5477,0.710219615293,2.460330273480734
"C[NH+](C[C@@H](O)COc1ccc(C#N)cc1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",0.16848,0.735047882046,4.3970491686017645
"CCOc1ccc(-n2cc(C)cn2)cc1C(N)=O
",1.67832,0.8976647229420001,2.135363118299608
"O=C(N/N=C/c1ccccn1)c1ccc(COc2ccc3ccccc3c2)cc1
",4.5777,0.375477530401,2.0386235977287392
"[NH3+]Cc1cnn(-c2ccc(F)cc2F)c1C(F)(F)F
",1.9112,0.842998410064,3.0255937399046084
"Cc1cc(NC(=O)Cc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1
",1.73232,0.930881616647,2.6981881693369782
"CC(C)[C@@H](CO)NC(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1
",2.4386,0.7724067010500001,3.219285798975588
"COCCn1cnnc1C1CCN(C(=O)CO)CC1
",-0.3772,0.816215594094,2.5598515076270822
"C[C@]([NH3+])(c1ccccc1Br)[C@H]1CCO[C@]2(CCOC2)C1
",2.4919,0.8974908174230001,4.757877639728461
"CC(C)[C@@H](CNC(=O)N(C)Cc1ccc(C#N)cc1)N1CC[NH+](C)CC1
",0.5545800000000001,0.79597650451,3.8274517911522494
"O=C(C[NH+]1CCC[C@@H](c2ccc(C(=O)N3CCCC3)cn2)C1)Nc1nccs1
",1.1751,0.799704165223,4.100291008045612
"COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC
",2.5039,0.735781571036,1.9515471896330767
"C[C@]1(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)Oc2ccc(Cl)cc2NC1=O
",3.7259,0.61409761679,2.9379941598858195
"CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN(C)c3ccccc3)on2)CC1
",1.1338,0.686694725246,4.018678410232631
"COc1cc(C(=O)N(C)Cc2ccc(N(C)C)cc2)cc(OC)c1C
",3.35042,0.792242213376,2.0352894714707617
"[NH3+]CC(=O)N1CCC[C@H](COc2ccc(F)cc2)C1
",0.685,0.8875102013689999,2.943254578546441
"O[C@H](C[NH2+]C1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1CCCC1
",1.0018,0.7215178434880001,4.616866494869082
"Cc1occc1-c1nn(C[NH+]2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(=S)n1C
",-0.13539,0.727191845228,4.3875091947007
"Cc1nc(NC2CCCC2)sc1C(=O)NC1CC1
",2.69822,0.875891187131,2.1891692721457616
"N#Cc1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)c1
",2.37328,0.485580827803,2.2920072033406047
"Cc1nsc(N2CCCN(C(=O)[C@H]3CC3(Cl)Cl)CC2)n1
",2.07902,0.7800733916079999,3.24676543973737
"Cc1cc(F)c(N)cc1S(=O)(=O)Nc1ccc(F)cc1F
",2.79532,0.8500522858699999,2.1361458182343664
"C[C@@H]1CN(CCC(=O)NNC(=O)Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1
",2.5428,0.7364174779870001,2.8172557969162
"c1nc(CNc2ccc(-c3nc(C4CC4)n[nH]3)cc2)cs1
",3.4177,0.741613256929,2.5791927519458184
"CCN(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
",3.3371,0.7267081331090001,2.3644305612766026
"C[C@@H](CNC(=O)[C@@H](C)SCc1ccccc1)N1CC[NH+](C)CC1
",0.6433,0.7813639916740001,3.965697723295734
"Cc1c(C(=O)NCc2ccccc2OC2CCCCC2)nc2cc(Cl)ccn12
",4.93762,0.634844389995,2.4573460062011243
"C[S@@](=O)c1ccc(CNC(=O)c2nc(C3CC3)n3ccccc23)cc1
",2.8791,0.761047810403,2.943049431689719
"COCC[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCC2
",2.71958,0.896117129198,2.873133436795112
"O=C(C[NH2+]Cc1cccc(Br)c1)NC1CC1
",0.7911,0.838344427354,3.1775853984252564
"CCC(CC)(NC(=O)N(C)CCS(C)(=O)=O)C(=O)[O-]
",-1.0189,0.679329981381,3.3252345204475944
"Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1
",3.20912,0.4998050337960001,2.2211258109830254
"Cc1cc(=O)c2ccccc2n1CC(=O)NN
",0.29982,0.4534239452130001,2.0842475965705063
"Cc1ccc(Oc2ccc(NC(=O)N[C@H]3CCCNC3=O)cn2)cc1
",2.58242,0.795537178881,2.647429307096001
"CC(C)C[C@@H](C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1Cc2ccccc2C1=O
",3.3141,0.503095341788,2.8389432748537584
"O=C(NCC1CC1)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
",2.1247,0.651417927738,2.197734885099706
"COc1ccc(CCC(=O)N(C)Cc2nccs2)cc1OC
",2.7515,0.782753762255,2.128060329891472
"Cc1cc(NC(=O)N(Cc2ccccc2)C[C@H](O)c2ccco2)n(C)n1
",3.08922,0.703650395625,2.9105342235846816
"COc1cccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cccc3nccnc23)c1
",1.1589,0.531096904224,3.9455987858743535
"CCn1c([C@H]2CCCN(C(=O)c3cnc4sccn4c3=O)C2)n[nH]c1=O
",0.6805,0.7386116829800001,3.220156676807136
"CCc1ccc(CC(=O)Nc2nccs2)cc1
",2.8867,0.8937298984209999,1.804783693300525
"Cc1nc2c(-c3ccccc3)c(C)nn2c(Cl)c1CCCl
",4.44784,0.504397351076,2.53966917453908
"Cc1ccc(OC[C@@H]2CCC[NH+](Cc3coc(C)n3)C2)cc1
",2.16534,0.922843538615,4.185174661798598
"CN(C)C[C@H]1CCC[NH+]1CC1(CS)CCCC1
",1.0855,0.709516837984,5.0862642806831655
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-c4ccn[nH]4)o3)CC2)cc1C
",3.32594,0.636332714451,2.5197960236884143
"CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O
",3.4805,0.728431678072,2.8238914028197506
"CC(C)(CNC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1)C(N)=O
",3.7184,0.665089014264,2.2201929658866053
"Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])cc1Cl
",3.3808199999999995,0.483836400277,2.8804377534333963
"CCCCN(C(=O)c1ccc2cc(OC)ccc2n1)C1CC(C)(C)[NH2+]C(C)(C)C1
",3.7687,0.7819587426379999,3.198244536905841
"COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cc3ccccc3o2)cc1
",4.47088,0.504732871435,2.344084701741007
"Cc1cc(C(=O)NCc2cc(-c3ccccn3)n(C)n2)ccc1[N+](=O)[O-]
",2.62872,0.560280668007,2.3644337044267796
"C[C@H]1CN(C(=O)COc2ccc(N)cc2)C[C@@H]1C
",1.7619999999999998,0.835392961548,2.8343491632960625
"CC[C@@H](C)N(C)c1ccc(F)cc1CO
",2.5527,0.825329174092,2.7428738820309686
"C[C@@H]1CC[C@H](C(=O)N2CCc3c([nH]c4ccccc34)C2)O1
",2.6201,0.871969151763,3.3251731761474157
"O[C@@H](c1cccc(Cl)c1F)[C@@H]1CCOC2(CCSCC2)C1
",4.2049,0.845798956701,4.255614582501829
"CC[NH+](CC(=O)OC)[C@@H]1CCOC2(CCCCC2)C1
",0.9461,0.784508986947,4.9795917004659715
"CC(C)[C@@](C)(O)CNc1snc(Cl)c1C#N
",2.48708,0.870878427755,3.8619493484654916
"COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1C[NH+]2Cc1c(C)nc2sccn12
",2.95242,0.509185024176,4.965638008635577
"CCOc1ccc(C(=O)Nc2ccccc2OC(C)C)cc1Br
",4.8873,0.745267255265,1.8001779941276794
"COc1cc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)ccc1OC(F)F
",4.5562,0.546203365419,2.185386123046303
"CC(C)C[NH+]1CCCC[C@H]1CN[C@@H](C)CC(=O)N1CCOCC1
",0.3068,0.72406223499,4.54702993848119
"CCOC[C@H]1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)C1
",3.1592,0.772338945214,2.6770824683159717
"CC[C@](C)(C[NH3+])CN1C[C@@H]2CCC[NH+]2C[C@@H]1C
",-0.604,0.70540036549,6.1184685845709526
"C[C@@H]1CC[C@H]([NH+]2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)C1
",0.1409,0.778413345135,5.580852531170026
"Cc1ccc([N+](=O)[O-])c(N2CCCCC[C@H]2C(=O)[O-])c1
",1.40212,0.621844728654,3.025858866310797
"CC[C@H](C)[C@H](NC(=O)CN1CCOc2ccc(Cl)cc21)C(N)=O
",1.555,0.8308327348450001,3.01769227950875
"Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)NC(C)C
",4.51512,0.677009320511,2.418026277960255
"CC(C)(C)c1nc(Cn2cc(N)nn2)no1
",0.5891,0.813513461839,3.021895678145535
"CCN(C)C(=O)CNc1ccc(OC)cc1
",1.5854,0.8294990004989999,1.7935970767469325
"O=C(CC1(Cn2cnnn2)CCCCC1)Nc1nc(-c2ccccn2)cs1
",3.1709,0.691892700328,2.782516154145714
"C[C@H](Cc1cccs1)N(C)C(=O)C1CCC([NH3+])CC1
",1.9382,0.905755808173,3.618767108783498
"C[NH2+][C@H](c1ccccc1C)[C@@H](C)c1ccncc1
",2.42802,0.874915441138,3.6567606927078256
"CCC1CCC(C[NH3+])([C@@]2(O)CC[NH+](C)C2)CC1
",-0.5356,0.636542937131,5.5265546039237545
"Cc1sc(C(=O)NCCS(N)(=O)=O)cc1-c1ccc(F)cc1
",1.88092,0.874756918879,2.2577425879559883
"C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc2c(c1)OCO2
",2.3098,0.919133326942,2.418975369742901
"CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
",2.6373,0.528274976154,2.7614397670039263
"CC[C@@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
",2.3166,0.63197643217,2.8442818127215013
"CC(C)[C@H](C)NC(=O)[C@H](c1ccccc1)C(C)C
",3.5869,0.825213086068,2.698396778680678
"CCN(CCOc1ccc(F)cc1)C(=O)c1cccc(C#N)c1
",3.23848,0.8095388446690001,1.9392559859915863
"COCCNC(=O)N1CCC[C@@H]1c1nc(C2CC2)no1
",1.4399,0.833798299868,2.896118461452497
"CC[C@H](C)NC(=O)CNC(=O)c1cc2occc2n1C
",1.4158,0.876354581137,2.8182294956814253
"[NH3+][C@@H]([C@@H]1CCO[C@]2(CCSC2)C1)[C@@H]1COCCO1
",0.3146,0.80566041028,5.499578270694382
"COc1ccc(CCC(=O)O[C@H](C)[C@H]2CCOC2)cc1Br
",3.3585,0.7189406337809999,3.0857580565629146
"Cc1cccc(O[C@@H](C)C(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)c1
",1.7619200000000002,0.85689940652,2.768726150738317
"COCC[C@H]([NH3+])[C@H](C)c1ccccn1
",0.8321,0.7683455895,3.770571553765517
"Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C2CC2)c1
",1.11414,0.579322810028,2.2082010494944484
"CCC[C@@H]1SCCN1C(=O)CCC(=O)c1ccc(OC)c(F)c1
",3.4988,0.6974510023880001,2.906473132354732
"CC1(C)C(C[NH+]2[C@H]3CCC[C@@H]2CC([NH3+])C3)C1(C)C
",0.8789,0.742493210123,6.6180860154536285
"Cc1ccc([C@@H](C)NC(=O)N2CCC[C@@H](CNC(=O)C(C)(C)C)C2)cc1F
",3.77902,0.8137948277949999,3.0148571828091884
"Cc1ccccc1NNC(=O)[C@H]1CCO[C@@H]1C
",1.86312,0.7899303924169999,3.1584873576062424
"Cc1ccccc1NC(=O)COC(=O)[C@@H](C)O[C@H]1CCC[C@H](C)C1
",3.46052,0.792436453345,3.0351872810755776
"COCCNC(=O)c1sc2cc(Br)ccc2c1Cl
",3.6934,0.8321738900660001,2.134183425991916
"C[NH+]1CC[C@H](NC(=O)c2cc(C3CC3)[nH]n2)[C@@H]1c1ccc(Cl)cc1
",1.6986,0.795774228795,4.307698448091179
"CC(=O)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1
",3.8149,0.783179172155,2.120177649115352
"COc1ccc(NC(=O)c2cnc[nH]2)cc1NC(=O)c1ccccc1
",2.9229,0.661468151519,1.953622390022796
"CN(CCNC(=O)NCc1cccc(C(N)=O)c1)c1ccccc1
",1.7211,0.7294372526780001,1.9585889125873024
"CN(C)c1cccc([C@@H]2CCC[NH+]2CC(=O)NC[C@@H]2CCCO2)c1
",0.7676,0.822260397738,4.391008176597967
"COC(=O)[C@@H](C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1
",1.4368,0.826444989624,3.6475106323547317
"CCc1c(C(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)cnn1-c1ccc(C)cc1
",4.4622199999999985,0.658522900403,2.9354831699586517
"CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1
",3.2045,0.483396306416,2.351549241190249
"Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@H](C)CO
",0.83562,0.5723768727530001,2.953233462407677
"COc1ccc(OCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1
",3.7251,0.789775614164,1.7912749334793163
"C[NH2+]CC1CCN(Cc2nc(C)cs2)CC1
",0.85672,0.8596597146189999,3.267482254612545
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2C)C1
",1.6387200000000002,0.896308176143,3.4617259628894743
"CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCc3cccc(F)c32)c1
",2.669,0.84019316379,2.252700734504401
"C[C@H]1C[C@@](C[NH3+])(Nc2ccc(F)cc2)CS1
",1.7437,0.852379884402,4.171177904960172
"CC(=O)NNC(=O)c1ccsc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
",2.9042,0.450759182129,2.549185038761099
"C[S@@](=O)c1ccc(CNC(=O)NC[C@@H](O)c2ccc(F)cc2)cc1
",2.0959,0.7495305538220001,2.9052897881368764
"O=C(NCCO)c1ccccc1O
",0.1143,0.636163410561,1.6451012884703662
"O=C([O-])[C@@H]1C=C[C@H](Nc2ncccn2)C1
",-0.4169,0.702062156788,4.136373639650103
"O=C(N[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1cccc2ccoc12
",3.8133,0.520904663297,2.742436131529489
"O=c1cc(CSc2ccccn2)nc2n1CCS2
",2.0363,0.637463647583,2.720521957196558
"O=C([O-])C[C@@H](c1ccccc1)[NH+]1CCCCC1
",-0.0635,0.815159534112,4.425548930624908
"C[C@H]1CCN(C(=O)Nc2ccc(-c3ncon3)cc2)[C@H](C)C1
",3.3889,0.904378234606,3.1706714681172787
"Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)c1
",4.42504,0.367258165005,2.8229220128946686
"COCCCCS(=O)(=O)Cc1cccc(Br)c1C
",3.09892,0.7103466778409999,2.336952945615149
"CC[C@@H]1CCC[NH+]([C@@H](C)[C@@H](C)C(=O)OC)C1
",0.8889,0.735548903079,5.000079393695521
"O=C(c1cc(F)c(Cl)cc1Cl)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
",3.1555,0.604247729249,2.435500818957122
"COC[C@@H](NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)C(N)=O
",2.4403200000000003,0.703032656691,2.4868895590731697
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N(C)[C@@H](C)c2ccco2)C1
",3.0618,0.8937166012860001,4.0168142333039665
"CCC(=O)N1CCCC[C@@H]1C(=O)Oc1ccc(Cl)c(C)c1
",3.34492,0.623488508648,2.5529132696008645
"COCC(=O)Nc1ccccc1N1CCCCC1
",2.2618,0.890234814153,1.7074908697788975
"O=S(=O)(c1ccccc1)N1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",0.7879999999999999,0.84154517065,5.0678550229548165
"CNS(=O)(=O)CCNC(=O)c1c[nH]nc1C1CCCCC1
",0.7364,0.7322223570540001,2.8775364496368643
"FC(F)n1ccnc1CN(Cc1ccc2ccccc2n1)C1CC1
",3.991,0.661886794066,2.5820354795753038
"Cc1cc(Br)ccc1SCC(=O)NCc1ccc(Cn2cccn2)cc1
",4.410819999999998,0.541062860547,2.1521396433098143
"NC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1
",1.6129,0.871611857812,1.837791468923648
"CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC(N)=O)c3ccccc23)C1=O
",1.726,0.601313210724,2.401101346453405
"C#Cc1cccc(NC(=S)NNC(=O)Cn2ccc3ccc(Cl)cc32)c1
",3.2938,0.363041352437,2.4649926911268634
"CN(CCc1cccs1)c1ccc(N)cc1Br
",3.7717,0.8451692513429999,2.3722761972251725
"CC[C@@H](Nc1ccc2nnc(C)n2n1)c1nc(C(F)(F)F)cs1
",3.47122,0.76910656138,3.3553308246624223
"O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1)[C@@H]1CCCO1
",-0.457,0.7929979203890001,3.5238255809548527
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cnc(-c2ccccc2)s1
",3.3934,0.7154461278190001,2.9823909574623637
"COC(=O)c1c[n+](-c2ccc([N+](=O)[O-])cc2)cc2c(O)n(-c3ccccc3C)nc12
",3.0110200000000003,0.23922136186,3.0415135931777506
"CC[C@H](C)NC(=O)CN1CCN(c2ccccc2)C1=O
",1.8433,0.8971508430230001,2.438620239937169
"C[C@H]1CC[C@H]([NH+](C)[C@@H]2CCCc3c2cnn3C)C1
",1.5008,0.8498516953090001,4.965183848285227
"Cc1ccc(-c2n[nH]cc2C[NH2+]Cc2cccc(C[NH+](C)C)c2)o1
",0.8862200000000001,0.612896779728,4.318654208672292
"O=S1(=O)CC[C@@](O)([C@@H]2CCOC3(CCCC3)C2)C1
",1.2754,0.791065204712,4.480727112043474
"CC(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1
",1.36148,0.816064980155,2.0041229638438214
"CCOc1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)n1
",3.45094,0.8986676635799999,3.1300704328887115
"CC[C@H]1CCCC[C@H]1C(=O)[C@@H]1CN(C(C)C)CCO1
",2.8811,0.778004235318,3.671363938773976
"NC(=O)COc1cccc(C(=O)Nc2ccccc2N2CCc3ccccc32)c1
",3.4972,0.662797336502,2.0347138226201267
"CCc1ccc(C(=O)N2CSC[C@H]2C(=O)[O-])o1
",0.107,0.7853535736730001,3.5054377378662966
"Cn1cc(CNC(=O)C(=O)Nc2cccc(Oc3ccncc3)c2)cn1
",1.8623,0.6883300097570001,2.2230965663867384
"CC(C)C[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O
",1.6722,0.306075522681,2.796517058842205
"CC[NH2+][C@H]1CC[C@H](N(C)C2CCOCC2)C1
",0.6016,0.776238025282,4.519884259475223
"Cn1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)n1
",4.5207,0.605540117953,2.9391333027525715
"C[NH+](Cc1ccccc1NC(=O)NC[C@H](O)c1ccco1)C1CCCCC1
",2.4821,0.602385542465,3.9112192967753057
"COc1ccc2c(-c3ccccc3)c(C(=O)N(C)OC)oc2c1
",3.7418,0.668865942142,2.2596282936838925
"COCCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2ccccc21
",4.68374,0.5557609344169999,2.157466245238832
"CC(C)C[NH+]1CCC(OCc2ccccc2F)CC1
",2.0456,0.864911567361,3.5460156101911835
"CCC([NH3+])(CC)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
",1.6122,0.641054690681,3.1942083989417336
"COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)cc1O
",4.9898,0.699588379376,3.3836647959314323
"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CCOC1CCCC1
",0.4035,0.650202828679,5.209893912207528
"CCNS(=O)(=O)[C@@H]1CC[NH+](CC(=O)Nc2ccccc2C(C)(C)C)C1
",0.5191,0.698479146347,4.212050349046401
"C[C@@H]1[NH2+]CC[C@H]1C(=O)N1CCC[C@@H]1c1ccncc1
",0.7169,0.866179956966,4.2163638965520445
"COc1cccc(CN(C)C(=O)C[NH+]2C[C@@H](C)CC[C@@H]2C)c1
",1.3569,0.900738050212,4.148511340135183
"Clc1ccc2nnc([C@H]3CSc4ccccc43)n2n1
",3.0153,0.682879916726,3.3386330583999198
"Cc1ccc(NC(=O)CSCC(=O)NCc2cccs2)cc1
",3.04462,0.808818286965,1.9121277527911535
"Cc1cnn(CCCNC(=O)c2cc(S(=O)(=O)N(C)C)oc2C)c1
",1.16334,0.7621748513879999,2.675539312865757
"O=C1CCCC[C@H]1[C@@H]1CCCN1C(=O)c1c(O)cc(F)cc1F
",3.0343,0.8998473620530001,3.2259134333549047
"CCCCCCO[C@@H]1CCCC(C)(C)[C@H]1[NH2+]C
",2.7238,0.6792195043070001,4.041834472990858
"COC(=O)c1ccc(NC(=O)C2C[C@H](C)O[C@H](C)C2)cc1Cl
",3.2687,0.8518470967790001,3.0980310374870115
"CONC(=O)c1ccccc1SCc1c(C)noc1C
",2.87494,0.6725949637090001,2.338179256929898
"COc1cccc(C(=O)N2CCC[NH+](Cc3csc(C)n3)CC2)c1
",1.39112,0.919729187245,3.6792923966485085
"CCCCN(C)C(=O)C(=O)Nc1ccccc1C(F)(F)F
",2.9024,0.8622288426260001,2.1594073566959047
"Cc1cscc1CNC(=O)[C@@H]1CC[NH2+][C@@H]1C
",0.64452,0.813416994605,4.60094098188325
"CCC(=O)N1C[C@H](C)Oc2cc(C)c(Br)cc21
",3.28142,0.782569321561,3.0143204888803155
"C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)n1c(=O)oc2ccccc21
",3.813,0.7571536632350001,2.572379725156201
"C[C@H]1CCCCN1C(=O)C[NH+](CCC(F)(F)F)C1CCC1
",1.7772,0.828602549423,4.329403414416478
"C[C@@H](NC(=O)NCc1ccc(Cn2cncn2)cc1)c1cccc(Cl)c1
",3.5402,0.6812290266869999,2.5192408680753253
"Cc1cccc(NC(=O)Nc2cc(C)on2)c1
",2.9354400000000003,0.827027890533,1.8508040818405576
"COc1ccc(C2=NO[C@H](CN(Cc3ccccc3Cl)C(=O)C3CCC3)C2)cc1
",4.6705,0.634122192119,2.7675435253414165
"O=C(Cc1noc2ccccc12)Nc1cc2c(cc1Br)OCCO2
",3.5427,0.7244626704580001,2.3376242325614456
"CC[C@@H](C#N)Oc1cccc(CNC(=O)N(C)C[C@H](C)O)c1
",1.88978,0.810260785906,3.2273212483370584
"O=C(C[C@H](O)c1ccc(Cl)cc1)NCCCN1CCCC1=O
",1.8922,0.7571840789759999,2.5793815149547505
"C[C@@H](CNC(=O)c1cccnc1)[NH+]1CCc2sccc2C1
",0.9026,0.894826875157,4.173111637685876
"Cc1ccccc1[C@H]([C@H](C)[NH3+])N(C)[C@@H](C)Cc1cccs1
",3.29102,0.857046386567,3.788554536806695
"O=C(N1CCO[C@@]2(C[NH2+]CCOC2)C1)C1(c2ccc(Cl)cc2)CCCCC1
",1.7331,0.838518664894,4.332361120229807
"CN(C(=O)c1ccc2c(c1)CCO2)C1CCC(=O)CC1
",2.2052,0.831988342279,2.3715676172537865
"O=C(Nc1ccc(N2CCOC2=O)cc1)N1C[C@H]2CCCC[C@@H]2C1
",3.2971,0.8897358279009999,2.9877958599754866
"CCNC(=O)N1CC[C@@H]([NH2+][C@H]2[C@@H]3CCCC[C@@H]3C2(C)C)C1
",1.5684,0.822787882879,4.644879011051271
"COC(=O)[C@H](C)[C@H](C)S[C@@H]1CCC[C@@H](C)C1
",3.4959,0.692209938064,3.8810686602429265
"C[C@@H](C1CC1)[NH+]1CCC(OCCC[NH3+])CC1
",-0.5192,0.613890757312,5.2547469308830745
"Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1
",2.91812,0.849930991337,2.2193425446626627
"C[C@@H](NC(=O)C[C@H]1C=CCC1)c1cccnc1
",2.6151,0.8053800016120001,3.0382426362561645
"COc1ccc([N+](=O)[O-])c(N2CCOCC2)c1C#N
",1.31168,0.60988518069,2.4504106271239365
"Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(N)=O)cc2)c1
",3.63022,0.681983197919,2.6469735531449388
"C[C@H]1CCCCN1C(=O)C[NH+](C)Cc1ccccc1N1CCOCC1
",0.9389,0.874905060714,3.7433287427115602
"CC(=O)NC(=S)Nc1cccc(C(=O)N2CCCCC2)c1
",2.1456,0.82487723716,1.8982918603278665
"Cc1cc(=O)[nH]c(S[C@H]2CC[C@@]([NH2+]C3CC3)(C(N)=O)C2)n1
",-0.32718,0.670834229331,4.868715755614302
"O=C(CC[C@H]1CCCO1)NC1(c2ccc(Cl)cc2)CCOCC1
",3.4211,0.8768663200910001,2.9226366441228144
"CC(=O)N1N=C(c2ccc(C(C)C)cc2)O[C@H]1COc1ccc(Cl)cc1
",4.4088,0.747378785043,2.8789888301406603
"Cc1cc(NCC2(N3CCCCC3)CC[NH+](C)CC2)ncc1[N+](=O)[O-]
",1.24332,0.625878348497,3.7362638038906186
"Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)c(C)c1
",1.6589599999999998,0.7384664733930001,3.0374268747642894
"CC(C)C[C@@](C)(NC(=O)c1ccnc(OC2CCCCC2)c1)C(N)=O
",2.813,0.7875858030840001,3.023072032848509
"COCCN(Cc1ccoc1)C(=O)c1cc(C)ccc1C
",3.1852400000000003,0.807239691527,2.2267695656733686
"CC[C@@](C)(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)[O-]
",0.6759999999999999,0.881607426793,3.1385642593418344
"C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)Nc1cccc(C#N)c1
",4.12648,0.629356474459,2.5948512999638584
"CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C3CCCCC3)[C@@H]2SC1
",-0.4663,0.525215317175,3.642201226767808
"Cn1nc(C(F)(F)F)c2cc(C(=O)N3C[C@@H]4CC[C@H](C3)[NH+](C)C4)sc21
",1.4027,0.829940709603,5.380410553446598
"CC(C)c1ccc([C@@H]2CCCN2C(=O)CN2CCCCC2=O)cc1
",3.486,0.829977623503,2.572605558167295
"CC(C)COCCNC(=O)Nc1ccccc1N1CCCCC1
",3.471,0.7402547159239999,2.0122838289178895
"Cc1nccn1-c1cc(CNC(=O)N2CCC[C@H](C)C2)ccn1
",2.51722,0.945464961445,2.8066414452917936
"CN1c2ccccc2C(=O)N[C@H]1c1ccc(-n2ccnc2)cc1
",2.7507,0.787541830498,2.850320455833492
"CC[NH2+]CCCSc1cc2ccccc2[nH]1
",2.2334,0.585377037376,3.5800974115185453
"CC(=O)Nc1ccc(NC(=O)[C@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@H]2C)cc1
",2.3601,0.7748218077760001,3.952354907895834
"CN(C)C(=O)CN1CC[NH+](C[C@@H]2CCOC2)CC1
",-1.6884,0.6920463247159999,4.330551076096794
"O=C(c1ccccc1O)N1CCC[C@@H]1COc1ccccc1
",3.0758,0.931875399134,2.2926446973368844
"Cc1csc(C(=O)N2CCN(C[C@H](O)c3cccs3)CC2)c1
",2.60942,0.930579340434,2.8592462083258963
"C[C@]1(c2noc(Cc3ccc(N)cc3)n2)CCCO1
",2.2682,0.857515364218,3.2086672591991205
"CCC[NH2+][C@@H](Cc1ccc(F)cc1Br)[C@@H](C)OC
",2.5076,0.8199226842139999,4.219838890140647
"C[NH2+][C@H](Cc1ccccc1)[C@H]1CCOC2(CCCCC2)C1
",2.9204,0.8976417946680001,4.288531207812003
"O=C(CCn1nnc2ccccc2c1=O)OCc1nc2ccccc2[nH]1
",1.8013,0.5551084466589999,2.2420147121357257
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NC2CCN(c3ccccc3)CC2)C1
",1.0202,0.782239281287,3.6538414978159057
"CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C(C)C)N3C[C@@H](C)O[C@H](C)C3)n2)cc1
",3.8408,0.7046391416969999,3.3454023247159266
"Cc1ccc(-c2cc(CNC(=O)NCCN3CCOCC3)on2)cc1
",1.78142,0.8410331406980001,2.1904392235317527
"O=c1oc2cccnc2n1CCSCCC1CCCC1
",3.303,0.7530811160100002,2.6066482595374616
"OCCc1cnn(-c2cccc(C[NH+]3CCCC3)c2)c1
",0.5858,0.852087247484,3.6662709453262483
"COc1ccc([C@@H](C)NC(=O)CCC2CCCC2)cc1OC
",3.8514,0.8056825593970001,2.30083039832944
"O=C(CCOc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.4029,0.67563693281,2.0544118009458625
"COc1ccc(C(=O)C[C@H](C)CC(=O)[O-])c(OC)c1
",1.0527,0.698126404694,2.9462968108239664
"COc1ccc(C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cn1
",2.35272,0.941193142634,1.9462804323144915
"CCC[C@@H](C)C(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1
",3.429,0.779866047106,2.4480421227393467
"CO[C@H](CNS(=O)(=O)c1cnn(C)c1)c1ccccc1
",1.0861,0.8769248048810001,2.7410696904866203
"N#C[C@@H]1CNCCN1Cc1nnc(-c2ccccc2Br)o1
",1.79648,0.917883226555,3.1824745602039872
"C=C(C)C[C@@]1(C(=O)[O-])COc2ccccc2C1
",1.324,0.7453771369050001,3.612138556196904
"CS(=O)(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",1.5543,0.8337791006849999,2.6756263734182344
"CCOc1ccnc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1
",0.5608,0.904910076295,2.709389703340604
"CC(=O)Nc1ccc(NC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
",4.4733,0.444925429017,2.2341987770682583
"CCN(C(=O)N(C)Cc1cccc(C)n1)C(C)(C)C(=O)[O-]
",0.79222,0.816930339255,3.0249557882643368
"Cc1nc(C(=O)N2CCC[C@@H](CCc3c(F)cccc3F)C2)cs1
",4.21472,0.79438399545,2.776893340972725
"COc1cc2c(c(C=O)cn2C)c(OC)c1OC
",2.0166,0.781567997051,2.517537874971506
"C[C@H]1CCC[C@@H](C)C1NC(=O)Nc1ccn(CC[NH+](C)C)n1
",0.9738,0.7698835061,4.413317897512234
"CN(C(=O)c1cccn1CC(=O)[O-])C1CCC(C)(C)CC1
",1.2788,0.8487346005140001,3.131164268205449
"COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)c1cc(OC)ccc13)c(C)n2C
",5.02522,0.193906167117,2.4682445539614783
"COCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1ccc(OC)cc1
",2.5542,0.642634194762,2.342480472809747
"Cc1ccc(NC(=O)NC(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)c(C)c1
",1.7583400000000002,0.596307248504,3.2682696565410634
"CO/N=C(/C(=O)Nc1ccc(CN(C(C)=O)C2CC2)cc1)c1ccco1
",2.7797,0.607719387007,2.486454357746064
"O=C(Cc1n[nH]c2ccccc12)Nc1scnc1-c1ccc(F)cc1
",4.0067,0.562297298022,2.431963564943766
"C[C@@H]1CCC[C@@H](C)[NH+]1[C@@H]1CCC[C@H]([NH3+])C1
",0.3853,0.643849725348,5.955919058873569
"CCN(C(=O)[C@H](C)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1)C1CCCCC1
",1.70372,0.718462602983,3.6702639814856033
"Cc1cc(NC(=O)C2CCOCC2)ccc1C(=O)N(C)C
",2.06192,0.930871750168,2.024765105843308
"CC[NH+](Cc1ccc(N2CCOCC2)cc1)C[C@@H](O)c1ccc(C)cc1
",1.97002,0.801723002608,3.6547924575370403
"O=C([O-])C[C@H]([NH2+]Cc1ccccc1C1CC1)c1cccs1
",1.5702,0.8513970754019999,3.959584383659221
"CC[C@H](Nc1ccc2nnc(C)n2n1)c1ccccc1OCC(=O)N(C)C
",2.46292,0.689151395924,3.0030887493565714
"CCN(C(=O)CSc1nnnn1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1
",1.0984200000000002,0.684418528004,2.9232699681807013
"CC(C)C1CCC([NH+]2CCCN(c3cccnn3)CC2)CC1
",1.7864,0.930703518723,4.218108158875348
"C=CC/[NH+]=C(\NCC)N[C@H]1CC[C@@H](SC)C1
",0.0922,0.373246557119,4.874233289575557
"CC(C)(C)[NH2+]CCc1nc([C@@H]2CSCCS2)no1
",1.4951,0.918454003012,4.628246098721228
"COCc1nc(C)cc(N[C@H](Cc2ccc(C)cc2)c2ccccn2)n1
",4.03074,0.673245917362,2.8180316373060967
"CCOC(=O)N/N=C/c1ccccc1OCc1ccccc1Cl
",3.999,0.619539262092,1.998322290456352
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)OCC(C)C)C1
",1.89134,0.7625457444149999,2.819359469203365
"CC[C@H]1C[C@@]1(O)c1ccc(Cl)cc1Cl
",3.6109,0.8027755288959999,3.3481569788667316
"COC(=O)C1CCN(C(=O)[C@H]2CCC(=O)N2)CC1
",-0.3234,0.70936011508,2.680289573834351
"Cn1cc(C#N)cc1C(=O)N[C@@H](CC(N)=O)C1CCCCC1
",1.45088,0.868991723048,3.1484529098211222
"Cn1nccc1C(=O)Nc1cc(C(F)(F)F)ccc1F
",2.8303,0.8573803022640001,2.15239271846836
"O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
",2.9578,0.499108347495,2.574831240303832
"CCC[C@H](NC(=O)c1ccc(C#N)cn1)C(=O)OC
",1.02478,0.809965959269,2.6171387008344102
"C[C@H](C(=O)[O-])[C@H](C)N1CCN(S(C)(=O)=O)CC1
",-1.6619,0.643010979178,3.638477130333517
"C[C@H](NC(=O)NCCc1ccccc1)c1ccc(S(C)(=O)=O)cc1
",2.693,0.840654986245,2.226129445517873
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SC[C@H]1CCCO1
",4.69024,0.537552433933,2.7338094644002537
"C[C@@H]1CO[C@H](CO)CN1C(=O)c1cc(CCc2ccccc2)ccc1O
",2.3992,0.864348256435,3.0411044492210313
"CCC(C)(CC)[NH2+]CC(=O)Nc1ccc(C)c(F)c1
",2.21472,0.817557336891,3.1801195317598108
"CCN(CC(=O)N1CCN(C(C)=O)CC1)c1ccc(F)c(F)c1
",1.4818,0.8504882686499999,2.186730981765041
"Cc1nc([S-])sc1CC(=O)NCCCN1C[C@H](C)O[C@@H](C)C1
",1.51532,0.633352727255,3.7932516518679535
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(SC)nc2)C1
",2.9605,0.7945874091949999,2.990108846690262
"COc1ccc(CC(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(N(C)C)cc2)C3=O)cc1
",4.5255,0.311738921398,2.346475859048514
"O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@@H]1CCCc2ccccc21
",4.0983,0.706755253405,2.8452742414035246
"C[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)s1)C(=O)N(C)C
",3.3841,0.865702715395,2.577507966567653
"Clc1ccc(OCc2nnc3sc(-c4c[nH]c5ccccc45)nn23)cc1
",4.5665,0.473133044037,2.3798079110420822
"COc1ccc([C@@H](C)OC(=O)CCc2nc(C)no2)cc1F
",2.7627200000000003,0.759627704666,2.7380801481565573
"Cc1nc[nH]c1-c1nccn1C1CCN(C(=O)c2ccncc2)CC1
",2.45392,0.796222478783,2.7788059253231125
"Cc1cc(/C=N\NC(=O)CC(C)C)c(C)n1-c1cccc(Cl)c1
",4.24374,0.619973992952,2.2418628498969118
"COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)NC1CC1
",2.766,0.75460455934,2.4175236273519745
"COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1OC
",2.49244,0.840204680231,2.1595911377381025
"O[C@@]1(Cc2cc(F)cc(Br)c2)CC[NH2+]C1
",0.8289,0.8369615473459999,4.273295530382616
"CC(=O)Nc1cc(-c2ccc(C)cc2)nn([C@H](C)C(=O)N2CCc3ccccc32)c1=O
",3.32742,0.694345822262,2.811590859402393
"C[C@@H]1CCC[C@H](S[C@@H]2CCC[C@]([NH2+]C3CC3)(C(N)=O)C2)C1
",2.1908,0.819917642051,4.989739767244234
"O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])c1ccc(Cl)o1
",1.3616,0.8589788868770001,3.4699219145006537
"Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1CCCCCC1
",5.0669,0.807288544303,1.9780842586944305
"Cc1cccc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
",3.39424,0.409708783891,2.0525167406416043
"COc1cc(C[NH+]2CC[C@H](C)[C@@H]2C)ccc1OCc1c(C)noc1C
",2.69224,0.870705506452,4.210640015377997
"C[C@@]12CC3CC([NH2+]CC/C(N)=N/O)(C1)C[C@](C)(C3)C2
",1.4353,0.314745857989,6.370905210974625
"Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc12
",4.50882,0.603676230238,2.8174193200354636
"CCC(CC)([NH2+][C@H]1CCCC[C@@H]1O)C(=O)[O-]
",-0.838,0.67562084942,4.937085955049618
"NCc1ccc(C(F)(F)F)nc1Oc1cc(Cl)ccc1Cl
",4.6582,0.846992905876,2.3863286406750848
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)NCc2ccccn2)cc1
",2.4338,0.7911329225429999,1.9861822251876295
"Cc1nc2ncnn2c(NCCCc2c[nH]c3ccccc23)c1C
",3.26714,0.5445361014819999,2.522612803990018
"Cc1cc2nnc(SCC(=O)N3CCCC3)n2c2ccccc12
",2.90542,0.688735841249,2.190398096739621
"C[C@H](Oc1ccc(Cl)cc1Br)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
",3.2392,0.536766833498,2.5474055831349163
"Brc1csc(-c2ccoc2)n1
",3.1656,0.7408470931550001,2.8568387978356924
"O=C(Cc1c[nH]c2ccccc12)N[C@H]1CCC[NH+](Cc2ccccn2)C1
",1.4691,0.659665107091,3.896843534460116
"C[C@@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N(C)C1CCOCC1
",2.6529,0.604368568543,2.8151153713657213
"CCOCC(=O)NC[C@@](C)(O)c1cccs1
",1.1083,0.796843082328,3.0348204273865718
"Cc1cc(N[C@@H](C)Cc2ccc(F)cc2)[nH+]cc1N
",2.5735200000000003,0.885328934542,3.653855352615139
"CC(C)c1cc(C(=O)N2CCC([C@H](O)c3ccc(F)cc3)CC2)n[nH]1
",3.258,0.878952650438,2.904615405997101
"C[C@@H](NC(=O)CCOC[C@@H]1CCCO1)C1CCCCC1
",2.6571,0.728030585187,2.998438063199565
"CC[C@@H]1c2ccccc2CCN1C(=O)c1cc([N-]S(C)(=O)=O)ccc1O
",3.5066,0.86797172456,3.56650179115225
"O=C(Cc1cccc(F)c1F)Nc1cc2c(cc1Cl)OCCO2
",3.5706,0.906981910633,2.1436230865833004
"Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccncc1
",1.7775,0.456442610624,2.370766198524411
"CCc1nc(NCCS(=O)(=O)c2ccc(F)cc2)c2cnn(C)c2n1
",1.9506,0.677249194464,2.4598017856271905
"COc1cccc(C[NH+](C)CC(=O)Nc2cccc(Cl)c2C)c1
",2.31042,0.852924968181,3.2750534208162687
"Cc1ccc(NC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2cnc3c(C)cccn23)cc1
",4.84054,0.486267150625,2.8738375437525256
"C[C@@H](CCc1ccccc1F)C(=O)O[C@H](C)c1nccs1
",4.1553,0.7233166333509999,3.166912945741533
"CCC(=O)N1CCN(c2cc(C)cc(C)c2)C(=O)[C@@H]1C
",2.27714,0.831458447667,2.721800917592848
"Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)no1
",4.70292,0.4590781350630001,2.189891173834063
"CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cscn2)NC(=S)N1C
",3.22522,0.812461027251,3.1565207199151173
"O=C(NN=Cc1ccccc1)c1cc2ccccc2cc1O
",3.3093,0.563889408685,1.8768204725713729
"CC(C)OC(=O)[C@@H](C)CNC(=O)c1cc(Br)cn1C(C)C
",3.149,0.783244605225,2.999130187855025
"COc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21
",4.65542,0.633715800473,3.4939850365897467
"CC(C)Nc1cc(-n2ccnc2)ncn1
",1.4826,0.828605129059,2.5559538701455993
"CCn1c(CCNC(=O)c2cccc(N(C)C)c2)n[nH]c1=S
",1.9990900000000005,0.803484785371,2.296466610654601
"CNC(=O)CC1CCN(C(=O)/C=C/c2ccccc2OC)CC1
",2.0831,0.849860777772,2.1590647433880346
"O=C(Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2)c1cccc(Cl)c1Cl
",3.8434,0.65397236058,3.62366453571596
"Cc1n[nH]c(SCC(=O)NCc2csc(C3CC3)n2)n1
",1.85552,0.800950641754,2.8803263217072277
"Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)c1
",4.17742,0.629885902918,2.1577579684750425
"O=C(NCc1nc(-c2cccs2)n[nH]1)[C@H]1CCCCN1C(=O)c1ccccc1
",2.8443,0.6900020398919999,2.7629098651129786
"C[NH+](C)C(C)(C)COCc1ccc(C(=O)NN)cc1
",-0.2702,0.390032162817,3.0811086720313035
"COCc1ccc(C[NH+]2CCC(Oc3ccccc3)CC2)cc1
",2.4593,0.8848511596359999,3.1066370580417075
"O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(Cc2cccc(F)c2)c1
",1.7373,0.80401028493,4.275958364099893
"CCOC(=O)[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccccc2)C1
",2.7323,0.8657966085590001,2.5862411242675805
"C/[NH+]=C(/NCC1(c2cccc(F)c2)CCOCC1)N[C@@H]1C[C@@H]1C
",0.5279,0.571237467173,4.0308619836507615
"O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(c2nc3ccccc3[nH]2)C1
",2.5651,0.679379502445,2.286339805673217
"Br[C@H](Cc1ccncc1)[C@@H]1COCCO1
",1.803,0.7917462212,3.405132128835337
"CC[C@@H](OC)C(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1
",0.5379,0.843251296698,3.0169567862008844
"BrCc1cn(Cc2nccs2)nn1
",1.6778,0.793879899826,2.8838336771343323
"CC(C)C(=O)N(C)Cc1ccc(C(=O)O[C@H](C)[C@@H]2CCOC2)cc1
",2.8828,0.745343729348,3.1036419538815787
"O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)s1
",3.3358,0.620015701482,2.1986558319678924
"Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)CCl)[nH]c(=O)c1C
",2.47824,0.69570858725,2.815142562887836
"C[C@H](CC(=O)c1cccs1)NC(=O)Cc1c[nH]c2ccccc12
",3.5496,0.664348908803,2.691582004732352
"O=C([O-])CCC(=O)c1ccc(Br)s1
",1.2234,0.7756892789190001,2.918634475283552
"CCOC(=O)[C@@H](F)[C@H](O)c1cccnc1
",1.0162,0.768902811567,3.161991441473919
"O=C(NCc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccccc1
",5.0469,0.676250270446,1.9092621505962128
"COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)c1C
",3.75021,0.60815963414,3.038903176790262
"CC(C)Cn1c(CN2CCC[C@H]2c2ccccn2)cnc1S(C)(=O)=O
",2.6747,0.78702872295,3.1106857356674302
"Cc1c(NCc2nncn2-c2ccccc2)cc(C#N)cc1[N+](=O)[O-]
",2.9677,0.5617045199449999,2.537294139751941
"FC(F)(F)[C@H](Cc1ccccc1)NCC1CCN(c2cc[nH+]cc2)CC1
",3.4803,0.83171348309,3.6410599449984034
"CC[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1
",-0.2852,0.710621976821,3.4902241127099995
"C/[NH+]=C(/NCC(C)(C)N1C[C@H](C)O[C@H](C)C1)N[C@H]1C[C@@H]1C
",-0.4718,0.503803691892,4.701816373688635
"[NH3+][C@@H]1C=C[C@@H](C(=O)Nc2nc(C3CC3)cs2)C1
",1.1456,0.799986233328,4.265060434529318
"Cc1ccc(CC(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)cc1
",1.0538,0.785567654876,2.125197609803015
"COc1ccccc1CC(=O)N1CCCC[C@@H]2C[NH+](Cc3ccccc3-n3cccn3)C[C@@H]21
",2.5194,0.633570125741,4.088940129346275
"C[C@H](NC(=O)N1CCC[C@H]1CO)c1cccc(C#N)c1
",1.78558,0.8874076419589999,2.9094911041241573
"O=C1c2cccc3cccc(c23)N1C[NH+]1CCCCC1
",1.8263,0.88790177835,3.418072770619599
"N#CCN(C(=O)c1ccncc1Cl)c1ccccc1
",2.90538,0.7999590420899999,2.238687405062977
"C[C@H]1CN(C[C@@H](C)C[NH+]2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1
",0.4238,0.828191751701,5.090135848370188
"C/C=C\c1ccc(OCc2nc3ccc(F)cc3[nH]2)c(OC)c1
",4.3227,0.731125061408,2.2336691436032052
"CCOc1cccc(C[NH+]2CC(=O)N[C@H]3CCCC[C@@H]32)c1OC(F)F
",1.5126,0.821227272317,4.4887702707564205
"Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CCC[C@H](O)C4)cc3)cc2c1
",3.71814,0.629915687758,2.804422154043559
"Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCOCC3)cs2)cc1
",4.20742,0.7086001683750001,2.034189837203161
"CC(C)c1ocnc1C[S@](=O)Cc1cc(=O)n2cc(Cl)ccc2n1
",2.9082,0.688461544921,3.648028182601685
"CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)/C1=C\Nc1ccccc1F
",1.66258,0.619022573431,2.55487862548058
"C=CCNC(=O)c1ccc(COc2ccc(F)cc2)o1
",2.9135,0.817571314924,2.029062354095892
"C[C@@H]1CCCC[NH+]1CCCN1Cc2cccc(N)c2C1
",1.4318,0.82293143847,4.3838507952950545
"CCC[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(N2CCCCC2)c1
",2.9202,0.809563455708,2.965242166712226
"O=C(NCc1nc2ccccc2s1)NC[C@H](CCO)c1ccccc1
",3.2617,0.598903045735,2.6625947707419435
"Cc1cccc(CN(C(=O)[C@@H](C)Cc2c(C)n[nH]c2C)C2CC2)c1
",3.70476,0.855508357727,2.9639673434408462
"CCCCN1C(=O)c2ccccc2[C@@H]1NC(C)=O
",2.0772,0.887653101703,2.6961489584497347
"C[C@@H]1CN(C(=O)C(C)(C)/C(N)=N/O)C[C@@H]1C
",0.8734,0.322770289089,3.746337379631841
"CNC(=O)c1ccc(NC(=O)N(C)C(C)C)c(Cl)c1
",2.5717,0.893470545658,2.0609520204475937
"CC[C@H](C)n1c([O-])c(C(=O)COc2ccc(Cl)c(C)c2)c(C)c(C#N)c1=O
",3.29652,0.6961836781,3.3896232635266106
"CCn1c(SC[C@H](O)CO)nc2ccccc21
",1.5015,0.799448546172,2.5837715758368365
"Cc1c(NC(=O)C2(C#N)CCCC2)c(=O)n(-c2ccccc2)n1C
",2.5069,0.940594943197,2.5116472701209016
"CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)[C@H]1Cc2ccccc2O1
",2.7327,0.914751871441,3.4470564260000778
"CC(C)C(=O)NC[C@@H]1CCC[NH+](Cc2cc(C(F)(F)F)ccc2F)C1
",2.4116,0.776366715192,4.152165733661785
"C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1
",3.0549,0.560659089569,2.497427674979857
"C[C@H](c1ccccc1)n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
",4.0775,0.466324538669,2.9281117990139744
"Cc1cc(F)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
",2.5733200000000003,0.823178455334,3.3580138370422885
"COc1ccc(C[NH+]2CCC(c3ccnn3C)CC2)cc1OC(F)F
",1.9926,0.8689857789700002,3.656595764887368
"Cc1c(NCC(C)(C)C)cccc1C(=O)NCCc1nnc2ccccn12
",3.46822,0.686418379424,2.379649646048549
"COC(=O)c1cc2n(n1)CCN(C(=O)c1cc(-c3ccccc3O)n[nH]1)C2
",1.4214,0.6840691160439999,2.690998089710149
"Cc1ccc(NC(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc1C
",1.85834,0.80291495964,2.8176864607985195
"CCc1nnc(NC(=O)c2ccc(C)s2)s1
",2.7227200000000003,0.910238156482,2.2308469368867936
"O=C(N/N=C/C1=Cc2ccccc2OC1)c1cccc([N+](=O)[O-])c1
",2.7864,0.5284106139410001,2.456647519709083
"O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.1401,0.786290307969,1.735062444967852
"COCCOc1cccc(N[C@H](C)c2ccc(C#N)cc2)c1
",3.756580000000001,0.767347185531,2.3863055489852383
"COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3CC(=O)Oc4ccccc43)c2c1
",3.3182,0.500273710855,2.873801213872621
"O=C1CN(C[C@@H]2Cc3ccccc32)C(=O)N1
",0.8781,0.757369287914,2.9304933522877583
"CCn1nnnc1-c1cccc(NCc2cn(C)nc2C(C)(C)C)c1
",3.0031,0.765306432184,2.655222444967851
"O=c1c2ccccc2nnn1C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1
",3.2368,0.486123316276,2.7814154175641073
"CC(C)CN(C(=O)c1n[nH]c(C(C)C)c1N)C1CCCC1
",3.1561,0.862864189716,2.636351312739862
"CC1=NN(c2ccccc2)C(=O)/C1=C\NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
",4.2725,0.486747904699,2.5843588683469068
"COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H]4CCCC[C@H]4C)c(=O)c3c2)c1
",3.646,0.496040982199,3.027224321163805
"C[C@H]1OCC[C@@H]1C(=O)N1CCc2c(N)cccc2C1
",1.5785,0.7869500840129999,3.3399142705722547
"O[C@H](Cc1cc(Cl)ccc1Cl)[C@@H]1C[NH+]2CCN1CC2
",0.4795,0.867355657979,5.310338571978966
"Cc1ccc(C)c(N(C)CC(=O)N2CC(=O)Nc3ccccc32)c1
",2.72494,0.940147721716,2.331384813174864
"CC(C)[C@H]1CN(C(=O)CN2CCOC2=O)CCC(=O)N1CC1CC1
",0.9341,0.7594483866539999,3.2120316791051824
"Cc1cc(S(=O)(=O)NCc2cccc(Cn3cncn3)c2)c(C)s1
",2.4832400000000003,0.7301076572990001,2.392802261003593
"Cn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2c3ccccc3ccc21
",2.4919,0.6592880756449999,3.0245867250650718
"O=C([O-])[C@H](c1ccc(O)cc1)[NH+]1CCN(Cc2cccc(Cl)c2)CC1
",0.2373,0.8206384883650001,3.8738073948533143
"CCS[C@H]1CC[C@H](NC(=O)NCCc2ccn(C(C)C)n2)C1
",2.9799,0.802417747798,3.4917081217861896
"CN([C@@H]1CCCC[C@@H]1O)S(=O)(=O)c1ccc(N2CCCC2=O)cc1
",1.7374,0.902045652748,3.0300064356684486
"C[C@H]1COCCN1C(=O)CCNC(=O)c1ccccc1
",1.0538,0.906262246812,2.359298218537516
"CC[C@@H](C#N)[C@@H](O)c1cc(C)ccc1C
",2.88662,0.81391749413,3.2796598561080645
"O=C(NCc1csc(=O)[nH]1)c1ccc(F)c(COCC2CC2)c1
",2.4321,0.815541682166,2.6468711339205804
"COCCCn1ccc(NC(=O)N[C@@H]2CCCOc3ccccc32)n1
",2.955,0.782570985458,2.805257573692419
"COc1ccc(N2CSC3=C(C#N)[C@@H](c4c(F)cccc4Cl)CC(=O)N3C2)c(OC)c1
",4.7157800000000005,0.6298096884409999,3.241189267890457
"O=c1nc(Nc2ccc(N3CCCCC3)cc2)cn[nH]1
",1.8988,0.897007665572,2.246772640241504
"CN1CCN(C(=O)c2cn(Cc3ccccc3)nn2)[C@@H](c2ccccc2)C1
",2.4553,0.715958562952,2.6170265011118112
"C[C@@H]1OCC[C@@H]1[C@H](O)C1=CCCCCC1
",2.6628,0.7072885974959999,4.106909206975371
"COC(=O)c1ccccc1NC(=O)c1ccc2nnsc2c1
",2.7302,0.748165762201,2.1235848956482943
"Cc1ccc2c(c1)CCN2C(=O)Cc1ccc(O)cc1
",2.83242,0.9023118481,1.9169910990351615
"COCc1nc2ccccc2n1CC(=O)[O-]
",-0.0674,0.743391987262,2.52572078304064
"Cc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCCO3)c(F)c1
",4.41472,0.7843829466300001,2.5948284132715163
"CNC(=O)c1c(C)cccc1NC(=O)CCc1ccc(C)o1
",2.82734,0.8855458423200001,2.1372449208689748
"Cn1cc(C#N)cc1C(=O)NNC(=O)CCc1ccccc1
",1.2905799999999998,0.842987753194,2.248756359668146
"Cc1ccc(CNS(=O)(=O)c2ccc(C3CCCCC3)cc2)o1
",4.11422,0.8615150873459999,2.0667264862605474
"CCN(Cc1cccc(F)c1)C(=O)c1ccc(=O)[nH]c1
",2.1763,0.931622500112,2.070503432754075
"Cc1cccn2cc(C[NH2+][C@H](C)c3ccsc3)[nH+]c12
",1.94792,0.7582772199719999,4.922166559898422
"CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
",3.2763,0.785011448291,3.5227224704893976
"O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)[O-])c1
",3.1546,0.752355750202,2.202150599627217
"Cc1cccn2c(=O)cc(CSc3nc(-c4ccccc4)cs3)nc12
",4.41872,0.480898066427,2.31367947642954
"C[C@H]1CC(C(=O)OCCOc2cncc(Cl)n2)C[C@H](C)O1
",2.2556,0.614397398178,3.4740276784664346
"C[C@H](C#N)CNC(=O)C1[C@H]2CCC[C@@H]12
",1.30838,0.740838347657,3.742321893471004
"CC[C@@H]([NH2+][C@@H](C)c1nc2ccccc2n1CC)c1cnn(C)c1
",2.5654,0.758695086412,3.9464217469643716
"CCOc1cccc(-c2ccc(Cn3cc[nH+]c3)cn2)c1
",2.8112,0.716147277094,3.035680344997925
"Cc1nn(C[C@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(C)c1Br
",4.58674,0.497737026445,2.6007425682447423
"COc1ccccc1O[C@@H](C)CNc1ncccc1C(=O)N1CCCCC1
",3.5957,0.787710854824,2.5682361333490955
"Cc1csc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)n1
",1.81414,0.7685188678749999,2.2618217441276816
"COC(=O)[C@H]1CCCN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)C1
",-0.3534,0.7253538107649999,4.18059644662102
"COc1ccc2c(c1)C[C@H]([NH2+][C@H]1CC(=O)N(C3CC3)C1)CC2
",0.8792,0.911010789336,4.051943995589807
"Cc1cccc(C(=O)N(C)C[C@@H]2CCC[NH+](CCc3ccccc3F)C2)c1
",2.74372,0.8277414547669999,3.847202943897414
"C[C@@H](Sc1cccc(F)c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
",4.6372,0.363726554775,2.73097094278268
"C[C@H](OCc1ccccc1)C(=O)O[C@H](C#N)C1CC1
",2.43708,0.7359534034659999,3.1852528288693036
"Oc1c(Br)cc(Cl)cc1/C=N/c1cccc[nH+]1
",3.3728,0.8328272092100001,3.7542175433790184
"Cn1cc(/C([O-])=N/S(=O)(=O)c2ccc3c(c2)CCC3)c(C(C)(C)C)n1
",1.7021,0.620506662204,3.09602499183275
"Cc1ncccc1NC(=O)C(=O)N1C[C@H](C)O[C@@H](c2ccc(F)cc2)C1
",2.45622,0.8379535477150001,3.1393242510038477
"C[C@H](S[C@@H]1CCN(c2sccc2C#N)C1=O)[C@@H](C)O
",2.22758,0.927486017453,4.363111002522997
"NC(=O)c1c(F)cc(Br)cc1N[C@H]1CCc2cc(F)ccc21
",3.9256,0.835071389941,2.8570163398337325
"Cc1cc(CNC(=O)C(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c(C)o1
",1.98664,0.8160812493,2.6266377027287096
"Cc1noc(C)c1CSc1ncccc1C(=O)NCCc1ccc2c(c1)OCCO2
",3.72244,0.561046106106,2.4461849080697546
"NC(=O)c1cc(OC2CCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)ccn1
",1.947,0.888685743104,3.3017709190755005
"COC(=O)c1ccc([C@H](C)n2cc([N+](=O)[O-])cn2)o1
",1.7802,0.477594969132,3.1440434345622186
"Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1
",4.29902,0.567755741067,4.084801116656698
"CCc1ccc(C[C@]2(O)CSCC(C)(C)C2)cc1
",3.6857,0.873722073011,3.2684603430651187
"O=C(CBr)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
",4.0858,0.3488379439,2.3831078192641613
"COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCc2ccccc21
",2.92994,0.501504604842,3.1714308668270004
"O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1
",4.4522,0.318581113699,2.4468257322015177
"O=C(NC(=S)Nc1ccc(I)cn1)c1cccc2ccccc12
",3.9662,0.458345649964,2.1441705422046042
"COc1ccccc1/N=C/c1nc(-c2ccccc2)n2ccccc12
",4.7605,0.484529631441,2.3814109035363096
"CC(=O)C[C@@H]1CCC[NH+]1Cc1cccnc1
",0.608,0.819827598261,4.594993624023717
"Cc1nc(C)c(CNC[C@@H](c2ccccc2Cl)N2CCOCC2)s1
",3.5764400000000003,0.827826741605,2.858285707685297
"Cc1noc2nc3c(c(C(=O)N[C@H]4CC[C@H]4[NH2+]C4CCCC4)c12)CCC3
",1.78672,0.8818694174420001,4.367796773326514
"O=C(c1ccc(-n2cccc2)nc1)N1CCCN(c2ncccn2)CC1
",2.0148,0.727922027232,2.3324684505026205
"CCN(CC)C(=O)c1ccc(Oc2snc(Cl)c2C#N)cc1
",3.94248,0.801410380003,2.589074429065698
"CC(=O)N1CCc2c(O)nc([C@@H]3CCCCN3C(=O)Cc3ccc(F)cc3)nc2C1
",2.5222,0.835996359175,3.109035384200536
"O=C(N[C@H](c1ccccc1)c1ccncc1)c1ccc(OCC2CC2)cc1
",4.3898,0.652448736871,2.3929238720952557
"CCCNC(=O)CNC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
",2.3505,0.727941061399,1.8772477846819535
"CNC(=O)[C@@H]1CCCN(C(=O)CN[C@@H](c2ccccc2)C(F)(F)F)C1
",1.8642,0.851199774473,3.0344258162901543
"Cc1cc(S(=O)(=O)NCCN=[N+]=[N-])sc1Br
",2.40762,0.3894218815030001,3.1507803179243608
"C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCc1ccc(C(F)(F)F)cc1)CS2
",2.8181,0.8784405672210001,3.1747997293336336
"O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1
",1.325,0.733138786802,2.4898427309666378
"CCC1(CC)[C@@H](OC)NC(Br)=C(C#N)C1(C#N)C#N
",2.53214,0.8043898494249999,4.582278475982338
"Cc1cccc([C@H](O)C[NH2+][C@H](C)C2(C)CC2)c1
",1.78042,0.8061546833600001,4.0448806268370125
"O=C(OCc1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.9356,0.752316809877,1.7176743130997212
"C[C@@H](O)c1cccc(-c2ccnc3c2ccn3C)n1
",2.6886,0.7603338110100001,2.962521245213108
"COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)N2CCCCC2)cc1
",3.0066,0.6460981421109999,2.885925621220093
"CCC[C@H](O)[C@@](C)(CC)C[NH3+]
",0.8056,0.623895326914,4.569266579095883
"CCCn1ncnc1C[C@]1(C#N)CCCC(C)(C)C1=O
",2.51978,0.8441700813549999,3.65305439078632
"O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1c(F)cc(F)cc1Br
",4.6461,0.301011073482,2.439097646333897
"CCOC(=O)[C@@]1(C)CC[NH+](Cc2cccc(-c3cnn(C)c3)c2)C1
",1.4451,0.8538253424169999,4.186586667990999
"CCC/C(C#N)=C(\Cl)c1ccc(C)c(F)c1
",4.4077,0.684260301817,2.7028089404646103
"Cc1[nH+]cn([C@H]2CCCC(C)(C)[C@@H]2[NH3+])c1C
",1.28074,0.7540413244670001,5.293051250219564
"CC(=O)N1CCC(CCC(=O)N2CCN(c3nc(C)ns3)CC2)CC1
",1.5338200000000002,0.816943996386,2.4848152665125016
"Cc1cc(NC(=O)C[NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)on1
",-0.10508,0.7138037544210001,4.440441953881579
"Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c12
",3.33872,0.504265068741,2.3326498569140157
"O=C(C[NH+](Cc1ccco1)C1CCCC1)NCc1cccnc1
",1.3185,0.819253497149,3.769952119911292
"Cc1nnc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)n1N
",1.33332,0.653844306502,3.33221760156582
"Cn1[nH]c(-c2ccc(Oc3ccccc3)cc2)cc1=O
",3.1727,0.779816875221,2.0882961667442235
"Cc1cccc(CNC(=O)[C@@H]2CCCN2c2nn3c(=O)cc(C)nc3s2)c1
",2.05304,0.7493448558660001,2.9261994623278103
"CN1C(=O)/C(=C(\Sc2nnc3c(n2)[nH]c2ccccc23)C(=O)[O-])c2ccccc21
",1.7358,0.413004688786,3.150706812160707
"CC(C)(C)CCCNC(=O)N[C@@H]1CCC[C@H]1C(N)=O
",1.7659,0.669355703405,3.1235344817336426
"C=C(C)COc1cc(C[NH+]2CCC[C@H](C(=O)NC)C2)ccc1OC
",1.1909999999999998,0.7463163801129999,4.137227560811963
"O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)C1CCN(C(=O)C2CCCC2)CC1
",3.1337,0.768700233978,4.0372284303880015
"COCCCCCNC(=O)N1CCN(c2cccc(F)c2C#N)CC1
",2.34568,0.768997071716,2.213592514616513
"O=C(c1cccs1)N1CC[C@@H]2[C@@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
",4.9765,0.644067715777,3.2308340526899237
"Cc1ncn(C[C@@H](C)[NH2+]CC(C)(C)c2ccccc2Cl)c1C
",3.08304,0.861121189315,3.7673610434907316
"O=C([O-])[C@@H]1CCC(=O)N1C(=O)/C=C/c1ccccc1
",-0.0327,0.734031031929,3.1349354687254434
"Cc1cc(CNC(=O)C2(Cc3nc4ccccc4s3)CCCCC2)no1
",4.40212,0.692711980774,2.607953983390786
"CC[NH2+]CC1(C[C@H]2CSc3ccccc32)CCCC1
",3.4097,0.8541054534829999,4.117498992465853
"O=C(CN1CCCc2ccccc21)NNS(=O)(=O)c1ccc(C(F)(F)F)cc1
",2.4677,0.7381160893359999,2.2668329884496448
"C[C@@H]([NH2+]Cc1ccnc(OCC(F)(F)F)c1)c1ccc(F)cn1
",2.3814,0.8280861137659999,3.845090920816269
"C[C@H](Sc1nnnn1C)C(=O)Nc1ccc(F)cc1Cl
",2.1219,0.878285889624,2.5834188663107973
"Cc1nc(NC(=O)CCn2cncn2)sc1Cc1cccc(Cl)c1
",3.3160199999999995,0.717603806111,2.4030629043244662
"Cc1ccc(OC2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cn1
",3.11612,0.79509281037,2.898002870413809
"CCO[C@H]1CCC[NH+](CC(=O)Nc2ccnn2Cc2cccs2)C1
",1.0152,0.7954176376209999,4.319378497338122
"CCc1ccc([C@H](CO)NC(=O)CC(C)(C)C)cc1
",2.8348,0.8519488739100001,2.4798470370683106
"CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)[C@](C)(N)C(F)(F)F
",2.9872,0.8140500704029999,3.750938226822916
"Cc1nc(COc2ccc(CN3CCNC(=O)C[C@H]3c3ccccc3)cc2)no1
",3.02022,0.687086722344,2.8463748702686384
"C[C@H]1SCCC[C@@H]1Nc1cc(S(C)(=O)=O)ccc1Cl
",3.4395,0.907340118353,3.3293194973967117
"C[C@@H](C(=O)NN)[C@@H](C)N(C)C1CC[NH2+]CC1
",-1.3415,0.335207549583,5.027314577589868
"CC1CCN(C(=S)SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)CC1
",5.2805,0.3740355949400001,3.0693197909932928
"COc1ccc([C@@H](NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2nccn2C)cc1
",2.6603,0.615812063055,2.8509217363922184
"C=CCn1c([C@H](C)NC(=O)c2ccccc2)n[nH]c1=S
",2.61769,0.654464274712,2.7334617234536545
"Cc1cc(C)n([C@@H](C)C(=O)Nc2cccc(CN3C[C@@H](C)O[C@H](C)C3)c2)n1
",3.30884,0.861779619049,3.1903911805998164
"O=C(NCC1(c2ccncc2)CC1)c1cnn(C2CCCCC2)c1
",3.2449,0.903543421923,2.59791214464936
"COc1ccc(Cn2cnc(C3CCC3)cc2=O)cc1C#N
",2.43938,0.868269382327,2.4491057393207534
"CC[NH2+][C@]1(C(=O)[O-])CCc2ccc(OC)cc21
",-0.8301,0.775220330659,4.142460978455496
"C#CC[C@H](C)OC(=O)CN1C(=O)c2ccc(C)cc2C1=O
",1.5460200000000002,0.482538357293,2.9012381893272363
"O=C(Cc1ccc([N+](=O)[O-])cc1)NCCc1csc2nc(-c3cccs3)nn12
",3.3289,0.36308636238,2.543322074577194
"CS[C@H]1CC[C@@H](NC(=O)NCC2CCN(C(=O)c3ccccc3)CC2)C1
",3.1221,0.8202960658439999,3.033364149844732
"CC(=O)Nc1cccc([C@@H](C)NC(=O)N[C@H](C)c2ccccc2Cl)c1
",4.4198,0.707438233705,2.6354218029122265
"CC[C@@H]1CCC[C@H](NC(=O)NCCc2cccc(O)c2)C1
",3.2027,0.767873116952,2.797559203890163
"COc1cc(C)sc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1
",3.31992,0.757908959938,2.4301807677909224
"COc1cc(C)c(CN2CCO[C@H](C#N)C2)cc1OC
",1.7366,0.844482480852,2.939603756420686
"CCCCOCCN1CCN(c2cccc[nH+]2)CC1
",1.4394,0.705173982033,3.1690404270410006
"O=C(CSC1=NCCS1)Nc1cccc(Cl)c1N1CCCCC1
",4.1048,0.834505922466,2.488743446911835
"COc1ccc(C2(CNC(=O)c3cccc(OC)c3OC)CCCC2)cc1
",3.9542,0.7752775039190001,2.1433323554444126
"CCN1CC[C@]2(CCC1=O)CN(C(=O)c1ccc(C)c(Cl)c1)CCN2C
",2.80722,0.7904738783499999,3.463060631302377
"COC[C@](C)(NC(=O)Nc1cn[nH]c1)c1ccccc1
",2.093,0.7840316895730001,3.055784048497032
"[NH3+][C@@H]1C=C[C@H](c2nc([C@H]3CSCCS3)no2)C1
",1.2447,0.8288653534810001,5.2913788775254265
"CC(C)c1cccc2c1OCC[C@H]2[NH2+]Cc1nncn1C(C)C
",2.5696,0.920318686528,4.062935388271891
"Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc3ncccc23)cc1
",3.63822,0.5101075237179999,2.5613123249837315
"COc1ccc(C(=O)NCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1
",4.64004,0.491099007785,1.9871414745986549
"CCC[C@H]1C[C@]1(O)Cc1c(F)cccc1Cl
",3.5727,0.8350268890889999,3.4295779049601727
"COc1ccc(Cl)cc1NC(=O)CC[S@](=O)Cc1ccc(C)cc1
",3.93452,0.780950288349,2.5507246234742453
"CC[C@@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1ccccc1C(F)(F)F
",1.6075,0.6939891098919999,4.100224303690887
"C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(C)C[C@@H]1c1ccccc1
",2.7119,0.87038696665,2.739830716125187
"C[C@H](SC[C@@H](O)CO)C(=O)c1ccc(Cl)s1
",2.0591,0.78692355875,3.4463671715075765
"COc1ccc(Cc2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc1
",3.3738,0.5533683638229999,2.660934104848277
"CNC(=O)Cc1nc(COc2cc([N+](=O)[O-])ccc2OC)cs1
",1.9274,0.614979353766,2.265151311435373
"CCC[NH+]1CC[C@@H](OCCCc2ccccc2)C1
",1.703,0.7309985185150001,4.082417279406368
"CC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccccc1)CC2=O
",3.024,0.673809149504,2.739347023639615
"CS(=O)(=O)c1ccc(CNC(=O)NC2CC[NH+](C3CC3)CC2)cc1
",0.099,0.7220181909639999,3.3088571438292838
"Cc1nc(-c2c[nH]c(C(=O)NCC3(c4cccc(F)c4)CCOCC3)c2)cs1
",4.06392,0.654835092683,2.7163784848336032
"COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(C)CC4)ncn3n2)cc1
",0.3406,0.661662936594,2.4018071600472783
"C[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C[NH3+])c1ccccc1
",0.5108,0.8326340589769999,3.8622450972423965
"CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S
",1.3245,0.344781277436,3.2869016528261943
"O=C1CCC2(CCN(C(=O)[C@@H](O)c3ccccc3)CC2)CN1CCc1c[nH]c[nH+]1
",1.3361,0.806431954996,4.347826557865438
"COc1ccc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cn1
",2.1605,0.912961057897,2.2008508641906883
"[NH3+][C@@H]1C=C[C@@H](C(=O)N2CCN(CCO)CC2)C1
",-1.6905,0.61357655504,3.9863113960677814
"CC(=O)c1cccn1Cc1nccs1
",2.1955,0.723585458609,2.6293294318459846
"COC(=O)C/[NH+]=C1\NC[C@H](c2ccccc2)S1
",-0.3263,0.748381054381,4.009353326229301
"COc1ccc(N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1
",4.3682,0.593636268339,1.997494472833168
"CCC(CC)[S@@](=O)[C@@H](C)CC(=O)OC
",1.8753,0.645917676999,3.8204677076116704
"C[C@@H](CC#N)[NH2+]CCC(=O)NC1CC1
",-0.47932,0.625692236722,4.1819480290811315
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)N(C)[C@@H](C)c1cccc(O)c1
",3.1744,0.842754790228,3.84354931349024
"CC[C@H](NC(=O)N(C)[C@H](C)Cc1ccsc1)c1cccs1
",4.5333,0.795664587651,3.3118258531730844
"Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N[C@H](C)[C@H]1CCCO1
",1.01872,0.772802856812,4.008662680956412
"CC(C)CCNC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1
",3.8583,0.783861335897,2.023401129781874
"CCCN(C(=O)c1cc2c(F)cccc2s1)[C@H]1CCS(=O)(=O)C1
",3.0797,0.836582342543,2.939751497739346
"C[C@@H]([NH2+]C[C@H]1C[C@@]12CCc1ccccc12)c1ccc(S(C)(=O)=O)c(F)c1
",2.7577,0.8701180546639999,4.656331958280747
"COCC(=O)N1CCC(C(=O)N2CC(Oc3ccccc3OC)C2)CC1
",1.1698,0.7694175981739999,2.156075643309816
"CCCN(CCC)C(=O)c1cccc(C)c1O
",2.96282,0.843860156312,1.9568000266566088
"O=C([O-])[C@H]1Cc2[nH]cnc2[C@@H](c2ccc(Cl)cc2)[NH2+]1
",-0.6095,0.8001437649429999,4.557298885956871
"CO[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl
",1.6841,0.619994397087,3.689924632327197
"CC(=O)N[C@H]1CCCN(C(=O)Nc2cccc(N3CCCCCC3)c2)C1
",3.1994,0.859023376554,2.515720252690711
"COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
",4.14,0.560012786122,1.7696610062011242
"COc1ccc(O)c(CNC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)c1
",3.5364,0.5447456629999999,2.361180806639636
"Cc1cc(C)cc(C(=O)NC2CC[NH+](CC(=O)N3CCCC3)CC2)c1
",0.70294,0.859704272793,3.2415017237172696
"C=CCOc1cccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC[NH3+])C2)c1
",0.9464,0.78051890747,3.6062127652293463
"CCC[NH+](C1CC1)[C@H]1CC[C@](N)(C(=O)OC)C1
",-0.1333,0.679890515491,5.2003506501006775
"Cc1ccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
",2.64132,0.6749784443469999,2.518922496982956
"COc1ccc2c(C)c(C(=O)N3CCCO[C@@H](Cn4cccn4)C3)oc2c1
",2.8776200000000003,0.70173109691,2.9570237073135917
"O=C(NCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1O2)c1ccc(Br)cc1
",1.8626,0.786232721525,3.9081831044614894
"O=C(CCS(=O)(=O)C[C@@H]1CCCO1)Nc1cccc(F)c1
",1.7481,0.8743582450730001,2.6494144879616983
"COc1cccc([C@@H](C)CC(=O)N(C)CC(=O)N(C)C)c1
",1.7354,0.8083004949699999,2.5572241638790008
"COc1ccc(C(=O)NC[C@@H](c2cccc(OC)c2)[NH+](C)C)cc1
",1.3194,0.814503709513,3.072648159639572
"CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cl)cc3)c2)o1
",2.7528,0.752868672074,2.1897225254507493
"C[C@H]([NH2+]Cc1ccnc(O[C@H]2CCOC2)c1)C1CCOCC1
",1.1278,0.8667949907520001,4.193678230585578
"Cn1cc(NC(=O)c2nccc3ccccc23)c(-c2ccccc2)n1
",3.8876,0.600330922881,2.1188527114137337
"CCOC(=O)[C@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(OC)cc2)C1
",4.48342,0.507275580686,2.8124097465497275
"COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)cc(Cl)c1OC
",4.31752,0.7955958332170001,1.895824628743064
"COc1ccc(C(=O)NC2(C)Cc3ccccc3C2)c(C)c1
",3.29092,0.927163224922,2.270137501107353
"C=CCOc1cccc(/C=C(\C#N)c2cccc(C#N)c2)c1
",4.18726,0.451786139302,2.3582750055384056
"CC(C)c1ccc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
",2.8573,0.6811519124680001,2.601989718893192
"Cc1ccccc1OCCNC(=O)c1coc(Br)c1
",3.15932,0.8477574946340001,2.1360848409604145
"CN(C)c1ccc(NC(=O)c2scc3c2OCCO3)cc1
",2.8376,0.940478528211,2.3471605435090925
"CN(C1CCCCC1)S(=O)(=O)N1CCC[C@H](c2ncc[nH]2)C1
",2.0984,0.924743253154,3.1226308237105105
"C[C@@H](CS)Cn1ncc2ccccc21
",2.6022,0.762112387567,2.9162217335345737
"CC(=O)N[C@H](C(=O)Oc1cccc(C(F)(F)F)c1)C(C)C
",2.7715,0.683204758122,2.517910887155724
"CCOc1ccc(OCC)c(NC(=O)CN2C[C@H](C)OCC2(C)C)c1
",2.9218,0.812113192932,2.9383295579321214
"CC(C)(C)c1ccc(NNC(=O)NC[C@H]2CCCN(c3ncccn3)C2)nn1
",2.1068,0.680325455869,3.2097752309666374
"C/C(Cn1nnc2ccccc21)=N\NC(=O)c1ccc(Br)cc1
",2.9997,0.55953673565,2.1934020107360723
"CCCc1cc(NC(=O)c2cc(C)n(-c3ccc(C#N)cc3)c2C)n(C)n1
",3.90412,0.7238900472740001,2.439719192607253
"CC[NH2+][C@@H](C)C(C)(C)CN(C)CCO
",-0.0915,0.625469479556,4.319860579688419
"O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1F)N2
",5.0304,0.591580772286,4.360778550935066
"Cc1cc(C[NH+]2CC[C@@H](Oc3cccnc3)C2)c(C)n1C1CC1
",2.07104,0.920345039479,4.369855915872387
"O=C(Nc1ccc(O)cc1)C(=O)Nc1nc2ccccc2s1
",2.5791,0.499534999936,1.8873035769669748
"CCc1c(C)nn([C@@H]2CCCC(C)(C)[C@@H]2[NH3+])c1C
",2.42404,0.860562993081,4.012815047911447
"CCOc1ccc(C(=O)NNC(=O)N[C@H](CC)c2c(C)nn(C)c2C)cc1
",2.53094,0.6768488793790001,2.801883502611849
"O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)[C@@H]1C[NH2+]CCO1)CC2
",0.8538,0.814678936364,3.4656416188142116
"C#CC[C@@H](C(=O)[O-])c1cccc(Br)c1
",1.3059,0.769228813113,3.4792848711863953
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)Nc2ccc(C#N)cc2)C1
",1.10378,0.877633837334,2.873674851813556
"COC(=O)c1ccccc1NC(=O)Cn1cnc(C#N)n1
",0.57508,0.838140134308,2.2141226295586356
"C[C@H](C#N)CSc1ccccc1NC(=O)[C@@H]1Cc2ccccc2O1
",3.88058,0.813270648354,3.0805886550065398
"CC(C)C[NH+]1CCC[C@@H]1CN[C@@H]1CCO[C@H]1C
",0.4567,0.746243774778,5.4335212032288895
"CC[C@H]1CCC[NH+]([C@H](C[NH3+])CC(=O)N(CC)CC)C1
",-0.4397,0.6727031791339999,5.213318103114712
"Cc1c(F)cc(N)cc1S(=O)(=O)N(C)[C@H](C)c1cccs1
",3.15952,0.864729984005,2.965881032010868
"Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2cccc(Br)c2)n1
",5.21432,0.604101009917,2.1716756433098148
"C[C@@](C(=O)[O-])([NH+]1CC2(CCCCCC2)C1)C(F)(F)F
",0.2964,0.808224979367,4.873089239209388
"COc1cc(C)c(C)cc1S(=O)(=O)N(Cc1c(C)nn(C)c1C)C1CC1
",3.01568,0.767889556534,2.509702399162656
"CC(=O)Nc1ccc(NC(=O)N(C)CCCc2ccccc2)c(Cl)c1
",4.3949,0.768625876514,1.9137668405722472
"C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
",2.2524,0.753182744157,2.052801312919721
"O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccccc1C(=O)NC1CC1
",2.4244,0.578131343019,2.1386697407983353
"CC(C)[C@@H](NC(=O)CCOc1ccccc1Cl)c1ccc2c(c1)OCCO2
",4.3936,0.729946110709,2.6139471146754616
"CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1
",3.6165,0.574723938188,2.344373069530341
"COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4C[C@H](C)O[C@@H](C)C4)c3n2)cc1
",3.5919,0.634038687002,3.2637919238884923
"CC(C)(C)n1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cn1
",4.1379,0.6850333973739999,3.1810881036546714
"NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
",2.8762,0.513621015271,2.260854340019064
"Cc1ccccc1NC1CCCCC1
",3.73962,0.7254470057969999,1.5771785219022691
"CCOc1ccc(C2=CCN(C(=O)c3cnccn3)CC2)cc1
",2.8048,0.8656710961249999,2.2427613573595977
"CN(Cc1csc(Br)c1)C1=NS(=O)(=O)c2ccccc21
",3.0915,0.8052292549600001,2.7428800811057226
"CC(C)C[NH2+]C[C@@H]1CCC[NH+]1Cc1ccc(O)cc1
",0.1589,0.690315048364,5.194934783392768
"N#C[C@@H](C(=O)C1(c2ccc(Br)cc2)CCC1)c1ccccn1
",4.14228,0.796442111911,3.0399559566420966
"O=C(COc1ccc(F)cc1F)Nc1cccnc1-n1cccn1
",2.563,0.7788565367270001,2.1525920013144333
"COc1ccccc1N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1
",2.094,0.775828300835,2.7830784065368643
"O=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccc(Br)s1
",5.7758,0.486354500921,2.7395526078251984
"CCN1C(=S)N(c2ccc3c(c2)OCCO3)[C@H]2CS(=O)(=O)C[C@H]21
",1.0502,0.7459384616,3.5263443505146683
"O=C([C@H]1CN(Cc2cc(=O)n3ccsc3n2)c2ccccc2O1)N1CCOCC1
",1.3824,0.653973851695,3.0919290784134343
"O=C(NCCN1CCOCC1)N1CCC[C@H]1Cc1ccccc1
",1.7353,0.906387704714,2.492915242083237
"C[C@H](NS(C)(=O)=O)C(=O)N(C)Cc1ccc(F)cc1
",0.7218,0.882944426226,2.5025501682900297
"O=C(Cn1c(CNC(=O)C2CC2)nc2ccccc21)Nc1ccc(Br)cc1
",3.4637,0.619226043944,1.9840476401597
"Cc1cc(OCc2n[nH]c(S[C@H](C)C(N)=O)n2)ccc1Cl
",2.31142,0.795554900027,3.0575626064708916
"CC1(C)Oc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2NC1=O
",1.0669,0.8090319782950001,3.718556251072764
"COc1cccc(-c2csc(-c3cccc(N)c3)n2)c1
",4.0679,0.709519335397,1.900315530139448
"COc1ccc([C@H](O)[C@H](C)NC(=O)c2ccnn2C(C)C)cc1
",2.3245,0.8582318904899999,3.0092131586296293
"CC[NH+](CC)[C@](C)(CC)C(=O)Cc1c(Cl)c(C)nn1C
",1.58692,0.8378546225,4.316893422523814
"CCc1ccc2oc(-c3cccc(NC(=S)NC(C)=O)c3)nc2c1
",3.8901,0.6855903127799999,2.1938106320443183
"O=S1(=O)C[C@H](O)[C@@H](N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)C1
",-0.4362,0.7764637324429999,4.379005749400522
"CC(C)(C)OC(=O)n1ncc2c(F)cccc21
",2.9586,0.6992427594699999,2.2997421671248373
"CCNC(=O)c1cccc(CNC(=O)N[C@H]2CCCn3c(C)nnc32)c1
",1.67052,0.764638237319,2.8533365104869706
"CCc1cnc(CCNC(=O)N2CCOC[C@@H]2C2CC2)s1
",2.0684,0.909686720474,3.227148229813067
"Cc1cnc(C(=O)N2CC[C@@H](c3nc(C)cc(C)n3)C2)cn1
",1.82156,0.851017397817,2.9140586861706317
"Cc1nn(C)c2nc(-c3cccnc3)nc(NCCc3ccncc3)c12
",2.78332,0.595315036245,2.41978110889686
"O=C(Nc1nccs1)N1CCC[C@H]1c1ccc2c(c1)OCO2
",3.2408,0.908642223658,2.7517454813605533
"Cc1ccsc1CNC(=O)CCc1c(C)nc2nc(N)nn2c1C
",1.94226,0.741123562251,2.6432869945755524
"O=c1oc2cc(Cl)ccc2n1Cc1nc2ccccc2s1
",3.9059,0.5445531788319999,2.2252347931938345
"COC(=O)[C@H]1CCN(C(=O)Cc2cn3ccccc3n2)c2ccccc21
",2.5703,0.6804038670370001,2.9491953296137883
"CSCC[C@H](C)NC(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C
",1.345,0.860377016665,4.090305239209388
"O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1ccc2c(c1)OCO2
",3.4924,0.549492849986,2.3069572292135323
"COc1ccc(C)cc1NC(=O)CCC(=O)c1ccccc1
",3.60522,0.8077893706460001,1.61202534229842
"CC(C)c1nccn1Cc1cccc(NC(=O)c2cn(C)nc2C(C)(C)C)c1
",4.3381,0.687177144967,2.5041541980093154
"CC[C@](C)(C(=O)[O-])[C@H]1CCC[C@H](OC)C1
",1.3578,0.7158011988449999,4.148618491411866
"O=C(c1n[nH]c2ccccc12)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",3.0548,0.768998489534,2.769579307096002
"CCOc1ccc2nc(NC(=O)[C@H](Br)CC)sc2c1
",3.807,0.814610342756,2.630431259726894
"Cc1nnnn1-c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)c1
",3.78072,0.612724082876,3.285818797101385
"Cc1c([C@@H]2C(=O)C(=O)/C2=N\[C@H](C)c2ccccc2)c(=O)n(-c2ccccc2)n1C
",2.9220200000000003,0.6406799925259999,3.4781593083980216
"Cn1c(C(=O)N2CC=C(c3ccccc3)CC2)cc(=O)n(C)c1=O
",1.0135,0.839360851082,2.3954470404997785
"CC(C)(C)n1ncc2c(NCC3(c4ccncc4)CC3)ncnc21
",3.12,0.7886401224690001,2.8264332564787065
"Cc1ccc([C@@H](C)N(C)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
",3.24022,0.559036026593,3.695849706215533
"COc1cccc(C[C@H](N[C@@H](C)c2scnc2C)c2ccccc2)c1
",5.09472,0.616908575075,2.9499806657884817
"CC(C)N1C[C@@H](C(=O)Nc2ccccc2C(C)(C)C)CC1=O
",3.1795,0.918542649443,2.5710895311048123
"COC(=O)C1CCN(S(=O)(=O)/N=C(\[O-])c2ccoc2C)CC1
",-0.17528,0.444219563475,3.142227972571373
"CCc1ccc(CCNC(=O)CCN2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1
",1.4602,0.7449502656020001,4.059128044806228
"Cc1nc([C@H]2CCCN2C(=O)COc2ccccc2F)ncc1C(=O)NCc1ccccc1
",3.59662,0.582211490425,2.7876799867628232
"COc1cccc(C[NH+](Cc2ccc([N+](=O)[O-])c(O)c2)C2CCC(O)CC2)c1
",2.1976,0.501323814253,3.836740995328857
"CC(C)NC(=O)COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O
",0.4483,0.7377933443529999,3.3449465831242007
"CNC(=O)[C@H]1CC(=O)N/C(=N/N=C(/C)c2cccs2)S1
",1.1958,0.657733079604,3.858320789387719
"CC(C)Oc1ccc(C#N)cc1NC(=O)[C@H](C)Sc1ccccn1
",3.85978,0.7818273931540001,2.6810520631986994
"CC[NH2+][C@@H]([C@@H]1CCOC2(CCC2)C1)[C@]1(C)CCCO1
",1.8567,0.849920673662,5.394329951154388
"Cc1cccc(C)c1NC(=O)CNC(=O)Cc1c(C)nn(C)c1C
",1.95118,0.885613912282,2.090224046593569
"CC(=O)c1ccc(N2CCN(CC(=O)NC(=O)NC(C)C)CC2)c(F)c1
",1.3845,0.7800285625390001,2.1159003453683205
"Fc1cccc(F)c1NCc1cccs1
",3.6384,0.818537970931,1.9718168397341491
"Cc1cc(-n2c(C)cc(C(=O)C[NH+]3CCC[C@@H]3C(N)=O)c2C)no1
",0.10586,0.780374345988,4.4604832126228375
"CCOC[C@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
",2.9184,0.779573096727,2.6676944276036
"CCOC(=O)CC[NH+]1[C@H](C)CCC[C@H]1C
",0.7854,0.712840057948,4.55483684485103
"Cc1ccccc1-c1noc(N)c1C(N)=O
",1.33112,0.8015224748700001,2.1840239998238573
"CCCNC(=O)CN[C@@H]1CCC[C@@H]([NH3+])C1
",-0.3447,0.606713205478,3.744640570393779
"Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)C2C[C@H](C)O[C@H](C)C2)o1
",4.09122,0.7935034085780001,3.96629583119734
"Cc1ccc(C2=C[C@H](C(=O)N3CCC[C@@H]3c3ccc(C(N)=O)s3)N=N2)o1
",3.28742,0.8779639288590001,4.013160582277163
"C=CCNC(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
",2.2430000000000003,0.78998205942,2.251039915205009
"CC(C)(C)c1nc(CNC(=O)N2CCN(c3ncccc3F)CC2)no1
",1.933,0.902947096442,2.5657738519504893
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3)CC2)C1
",0.5688,0.7468969785330001,4.1081665605456825
"Cc1cccc(CN(C)c2ccc(C=O)s2)n1
",2.90042,0.771243699859,2.688476197225171
"CC1CCC(CNC(=O)NCc2ccc(C(=O)[O-])o2)CC1
",1.2686,0.8643011264470001,2.685886905960201
"CCOc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1OCC
",2.9046,0.7992546106820001,2.381730085104854
"O=S(=O)(NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccc(F)cc1
",1.3573,0.916404138885,2.9906758637216733
"CC[C@@H]1CC[C@](C[C@@H]2CCCc3ccccc32)(C(=O)[O-])C1
",3.443,0.8319997033059999,3.8523897622708883
"COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccccc2[N+](=O)[O-])c1
",2.3022,0.442862138718,2.1295305372338813
"CCS[C@@H]1CCC[C@@H]1NC(=O)Nc1c[nH]nc1-c1ccccn1
",3.2674,0.772092359106,3.730444288693596
"C[C@@H]1SCCC[C@H]1[NH+]1CCC[C@H](CCC(=O)[O-])C1
",0.0955,0.809610712472,5.728630907108755
"CC(C)C/[NH+]=C(\N)SCC(=O)N1[C@H](C)CCC[C@H]1C
",0.5604,0.597655761029,4.29899421024043
"CC1(C)CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
",3.9286,0.8156884448739999,2.6135174437430866
"C[NH+]1CCC[C@@H](c2cnc(-c3ccccc3Cl)cn2)C1
",2.1891,0.920899705046,4.130392174605399
"O=C1/C(=N\Cc2cccc(Br)c2)[C@H](Cl)C(=O)c2ccccc21
",4.0767,0.714128011179,3.0615112916296883
"Cc1cc(C)c(C[NH2+]Cc2ccnc(OCC(F)F)c2)cc1C
",2.91436,0.844179544006,3.399837128743065
"O=C(c1snnc1-c1ccccc1)N1CCC2(CC1)OCCO2
",2.1842,0.846453962974,3.000568183259709
"NC(=O)NC1CC[NH+](Cc2cc3ccccc3nc2N2CCCCC2)CC1
",1.4407,0.77216128189,3.358707656093133
"CCOc1ccc(F)c(C(=O)NC(C)(C)c2ccc3c(c2)OCO3)c1F
",3.7573,0.853196049875,2.4456487202328923
"C[C@@H](CNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1
",1.0718,0.841335230134,3.241520246788883
"COCc1cccc(N[C@H](C)C(=O)Nc2ccc(C)c(C)c2)c1
",3.88894,0.822840257111,2.298395488123962
"O=C(CCC(=O)N1CCOCC1)NC1CC[NH+](Cc2ccccn2)CC1
",-0.6159,0.738296399754,3.309846493512243
"O=C(Cc1ccccc1Cl)N1CC[C@@H](c2ccccc2)C1
",3.8986,0.813919111189,2.2126400078710753
"CCN1CC(=O)Nc2cc(C(=O)N3CCOc4ccccc43)ccc21
",2.5042,0.913466988876,2.4395185438689517
"C[C@H](CNc1cc(Br)cc(F)c1C(N)=O)C[C@@H](C)O
",2.506,0.747786954201,3.3346836039055887
"Cc1nn(CCC(=O)N2CCCC2)cc1Br
",1.96652,0.856338198262,2.2150530907329475
"CC(C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2)C1
",1.7726,0.891016806832,2.7067326888387107
"COC(=O)c1ccc(/C=C(/C#N)C(=O)c2c[nH]c3cc(C)ccc23)cc1
",4.0528,0.32262832767,2.283532334563766
"COc1cc(OC)cc([C@@H]2CCN(C(=O)NCc3ccsc3)C2)c1
",3.4644,0.882422256129,2.7047318615314517
"Nc1ccc2c(N[C@@H]3CCCCC[C@H]3CO)ncnc2n1
",1.9601,0.750775611791,3.2738538823264816
"COc1ccccc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)OCCO2
",2.9057,0.447470126303,2.1317710279251987
"CC[C@@H](C)C(=O)[C@@](C)(CC)[NH+](C)C
",0.9148,0.68724638713,4.7442787950052825
"CC(C)Cn1ccnc(N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)c1=O
",3.4948,0.8789362102060001,3.3037436815656585
"Cc1nc2ccccn2c1C(=O)NCC(C)C
",2.02852,0.882392618097,2.142425010645793
"Cc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cn1
",1.21434,0.891115781275,3.087514941485418
"CCC[C@@H](CS)C[NH+]1CCN(c2ccc(OC)cc2)CC1
",1.7462,0.7526236345049999,3.9408436144284513
"COCCN1C(=O)c2ccccc2[C@H](C(=O)NC2[NH+]=c3ccccc3=[NH+]2)C12CCCC2
",-2.3008,0.539148608666,4.677959076210347
"CC(C)(C(=O)OCCNc1cccnn1)c1ccc(Br)cc1
",3.172,0.621194767019,2.4397350197177747
"CCNC(=O)NC(C)(C)c1ncc(C)s1
",2.00572,0.833765630569,2.8332927341885323
"CN1C(=O)c2cccc3cc(S(=O)(=O)NCCCO)cc(c23)C1=O
",0.7263,0.6227069931629999,2.3559453914026047
"CC[C@@H](C)C[NH2+]Cc1ccc([C@@]2(C)NC(=O)NC2=O)cc1
",0.8507,0.69019127662,4.09972901821377
"CCOC(=O)c1ccccc1NC(=O)C1CCCCC1
",3.3821,0.840282235598,1.64514494518901
"Cc1ccc2c(c1)CCN2C(=O)Cc1cc(C)on1
",2.4232400000000003,0.828621002502,2.2299591999347754
"COC[C@H](C)Cc1nc(C(C)C)n[nH]1
",1.7531,0.787891562307,3.2701642234131163
"Cc1cccc([C@H]([NH2+]Cc2ccc([S@](C)=O)cc2)C(C)(C)C)c1
",3.58322,0.8709586907539999,3.939670301486773
"O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccccn1
",2.3896,0.942163701766,1.9194060494944483
"Cc1cc(N[C@H](C)C(=O)N(C)Cc2ccccc2)ccc1Br
",4.21652,0.830642361665,2.3963933890140603
"COC(=O)CCNC(=O)c1ccsc1-n1c(C)ccc1C
",2.44854,0.862874828715,2.494677307434822
"CCNc1nnc(SCc2cc(-c3ccccc3OC)no2)s1
",3.9258,0.626830290334,2.4110644572447857
"N#C[C@@H](OC(=O)c1cnc2ccccn2c1=O)C1CC1
",1.1534799999999998,0.7901776635369999,3.1627815036734344
"Cc1ccc(CN(CC[NH+](C)C)C(=O)Nc2ccc3c(c2)C(=O)NC3=O)o1
",0.65022,0.661670711035,3.221412115684175
"COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1
",-0.0822,0.454619766561,4.244249935885033
"Cc1nc(Nc2ncnc(Sc3cccc4cccnc34)c2N)sc1C
",4.57514,0.478934214041,2.6515556433098144
"COc1cc2c(cc1OC)[C@H](c1c([O-])n(-c3ccccc3Cl)c(=O)[nH]c1=O)[NH2+]CC2
",0.4789,0.638760677667,3.878301279481725
"COc1cc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)ccc1O
",3.4377,0.57071738571,2.0928904962977106
"O=C(COc1ccccc1F)NCc1cc(Cl)c2c(c1)OCCCO2
",3.3356,0.866471880948,2.155772390022797
"Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)c(C)c1
",3.24244,0.858616313348,1.8795899637533309
"Clc1ccc2ncnc(O/N=C/c3ccc4c(c3)OCO4)c2c1
",3.4248,0.533259720622,2.5606608136978157
"[NH3+]C[C@H]1CC[C@@H](C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)O1
",1.0132,0.827378356452,4.322093004192359
"CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)c2ccoc2)C1
",3.9088,0.763153654059,2.9679543070960017
"C[C@@H](c1ccccc1)N(C)C(=O)CNc1c(F)cc(F)cc1F
",3.7354,0.883352961649,2.608680206530556
"O=C(Cc1noc2ccccc12)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",4.3283,0.6826454560959999,3.829180099322545
"CCOCc1ccccc1Cn1c(=O)[nH]c2ccccc2c1=O
",2.2746,0.787631221591,2.0359712415053033
"O=C(COc1ccc(Cl)cc1)NC1CCC(n2cc(C(=O)NC3CC3)nn2)CC1
",2.5026,0.719945490367,2.335171687044859
"O=C1O[C@@H]2C[C@H]1N(S(=O)(=O)c1cccs1)C2
",0.4365,0.738057798315,4.173665796110474
"O=C1Nc2ccccc2/C1=N\Nc1ccc(Cl)c(Cl)c1
",3.7617,0.805646383305,2.278868831828685
"N#CCn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O
",0.93508,0.5959729291570001,2.5301972721457595
"CCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(C)C
",3.3135,0.7338975016859999,2.287518678652852
"COc1ccc(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1OC
",3.5285,0.620133257357,2.3379894347036276
"CN(C(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NC1CCCCC1
",4.5536,0.668754798654,2.2033542273373605
"CN(C(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)C1CCOCC1
",3.4463,0.833001767539,3.1129547795087515
"Cc1ccc(-c2nnc([C@H]3CCCN3S(=O)(=O)c3cnn(C)c3C)o2)cn1
",2.00774,0.676021615243,3.168860004417299
"N#CCC[C@H](C#N)CN1CCc2c(cccc2N2CCOC2=O)C1
",2.44486,0.830532653115,3.3966502561802785
"COc1cccc(NC(=O)CSCc2nc(-c3ccc(C)cc3)no2)c1
",3.92552,0.657177764302,2.0142282586944287
"O=C(NCCc1nc2ccccc2n1Cc1ccc2ccccc2c1)[C@H]1CCCO1
",4.0755,0.511961346135,2.6247981926808865
"CCCOc1ccc(C[NH+]2CC[C@H](C(=O)[O-])[C@@H]2C)cc1
",0.0186,0.8199558627850001,4.5454084756916915
"C=CC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1
",4.7252,0.458499479736,2.7770619024465795
"O=[N+]([O-])c1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1[O-]
",2.8099,0.228662954047,3.1413082847592486
"CCCNC(=O)C[C@@H](C[NH3+])N1CC[NH+](C(C)(C)C)CC1
",-1.4878,0.589945958233,4.737323994515924
"CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH+]1CCCC1)CC2
",1.359,0.875080605329,4.182562947770395
"Cc1cc(C)nc(/N=C2\N=C(O)C[C@@H](C(=O)[O-])N2c2cccc(Cl)c2)n1
",1.71964,0.8836619168619999,3.8419133296137886
"CCCC(=O)N(CCOC)Cc1ccc(C#N)cc1
",2.33338,0.756673517065,2.014053007385185
"O=C(NCc1ccccc1OCC(F)(F)F)Nc1c(F)cccc1F
",4.2276,0.753043024699,2.1080726408589183
"C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccnc(C(=O)N(C)C)c2)[C@@H]1C
",1.6628,0.821226974593,3.2854664277891152
"CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccco4)o3)CC2)cc1
",4.1954,0.6094803329290001,2.4281330265868903
"[NH3+]C[C@H](Cc1ccccc1)Cc1ccc(O)cc1
",2.0355,0.8317570998029999,2.7694578460237
"CCc1nn(C)cc1CNc1cccc(-c2nc(C)cs2)c1
",4.02652,0.745564650388,2.4775453352087347
"Cc1noc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
",3.43642,0.787045766841,1.7715519286153292
"CCc1nn(C)cc1C[NH2+][C@H](CC)COC
",0.4709,0.749446509304,4.357156441372586
"Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3[N+](=O)[O-])CC2)cc1
",3.17404,0.6271004768339999,1.8565307966162017
"CC(C)(C)[C@](O)(Cn1cncn1)[C@H]1O[C@@H]1c1ccc(Cl)cc1
",2.8488,0.873142647415,3.886394568382346
"COC[C@@H](NC(=O)Nc1cccc(C)c1)c1ccc(F)c(F)c1
",3.78242,0.854266390986,2.4640668823547305
"C[NH+](C)[C@@H](CNC(=O)c1cc(=O)c2ccccc2o1)c1ccc(F)cc1
",1.5477,0.7366763052449999,3.350273972395664
"CO[C@H]1CCC[C@@H](OC(=O)CCn2c(=O)oc3ccccc32)C1
",2.4854,0.791142177121,3.083598573215045
"CC(C)(C)OC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1
",2.6801,0.768535326584,2.3194057070397687
"COc1cccc(N2C(=O)c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3C2=O)c1
",3.9868,0.63441045098,2.395420904562526
"N#Cc1cccc(OCCOc2ccc(F)cc2)c1
",3.15518,0.76184718162,1.7126067057622816
"C[C@@H]1CCC[C@@H](Oc2c(F)cc(CC[NH3+])cc2F)C1
",2.7067,0.892930050774,3.742934106082657
"NC1=NC(=O)N(CC2CC2)[C@H]1c1ccc2ncccc2c1
",2.4787,0.937643675718,3.1558797682746045
"CCN(CC)[C@H](C(=O)Oc1ccc2nccnc2c1)c1ccccc1
",3.6183,0.495565403419,2.7679081532498486
"Cc1ccccc1C1(C(=O)NCCCc2c(C)noc2C)CCCCC1
",4.55076,0.740282381173,2.4431793855135577
"CCc1nn(C)c(CC(=O)[C@H]2CSCCO2)c1Cl
",1.8795,0.8538504642460001,3.6351978815266586
"O=C(NCC1CCN(c2nc3ccccc3o2)CC1)C1(c2ccc(F)cc2)CCOCC1
",4.0479,0.6286676322879999,2.6173751630178668
"CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C#N)cc1
",3.86238,0.773023169807,2.5076936477553424
"Cc1csc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)n1
",2.43722,0.916082095928,2.160009703043764
"Cc1cccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)c1C
",4.8006400000000005,0.6138687491529999,1.9964498379618971
"COc1cc(C[NH+]2C[C@H]3CC=CC[C@@H]3C2)ccc1F
",1.8152,0.826041741433,4.42836536614335
"CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(Br)c2)NC(=S)N1
",4.189019999999998,0.6314801062709999,2.6450910103927043
"CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)c(C)o2)cc1
",2.17022,0.5954069064,3.922488270934125
"C[NH2+][C@@H](C1CCCC1)[C@H]1CSCCS1
",1.587,0.802623130917,4.8307873136154225
"CNC(=O)[C@H](C)CN(C)C(=O)c1cccc(Cl)c1Cl
",2.4475,0.928228496597,2.6994203221361843
"COc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CCC(C)CC3)s2)c1
",2.8373,0.660206270557,3.2320908467264533
"CCc1nn(C)c2c1NC(=O)[C@@H]1CCCC[C@H]1N2
",1.9053,0.802620520126,3.8834276610336183
"O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccccc1F
",4.8191,0.6328760523100001,1.9288040414482115
"N#CCSc1nc(-c2ccco2)c2c(c1C#N)CCC2
",3.31766,0.792382489448,2.8627616839856014
"C[C@H]([NH2+]C[C@@](C)(O)C[NH+](C)C)c1ccc(Br)s1
",0.0305,0.698504518309,5.478089857606243
"CCNC(=O)NC(=O)[C@@H](Sc1nnnn1C1CCCC1)c1ccccc1
",2.4673,0.752805628495,2.8292248680753267
"Cc1cccc(NC2CCN(C(=O)[C@H]3COc4ccc(F)cc4C3)CC2)c1
",3.78832,0.869331623087,2.6930006303905163
"C[NH+]1CCC[C@@H](CNC(=O)CNc2ccc(Br)cc2)C1
",0.9019,0.756647402376,3.911376803950647
"O=c1ccc([N+](=O)[O-])cn1CCN(CC(F)(F)F)C1CCC1
",2.1733,0.597062228252,2.6412550390642
"CC(C)[C@H](NC(=O)CCNS(C)(=O)=O)c1ccccc1
",1.4392,0.8076934893440001,2.3981573278492583
"CCc1noc(CC)c1CNC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
",1.0226,0.8009550356720001,3.1973673434408454
"COc1ccc(-c2nc(Cn3cnc(C(C)=O)n3)c(C)o2)c(F)c1
",2.64012,0.666566178891,2.6140509440589046
"Cc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c2ccccc2n1
",3.80972,0.30654867774,2.0825776949199835
"C#CCCN1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1
",1.662,0.7847576042000001,2.3272473900227957
"CC(C)Cn1cc(NC(=O)CCN2CCCC2=O)cn1
",1.4901,0.865303861645,2.3206218393474813
"COC[C@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(N)=O
",0.2245,0.432950078471,2.7686430476268318
"O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(c2ccccc2)CC1
",3.9684,0.855194012239,2.293749319827123
"c1cnc(NCCc2cccc3cccnc23)nc1
",2.6794,0.7699471788950001,2.0617242471682413
"CN(Cc1ccc(Cl)s1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1
",3.6385,0.798429737542,3.1550841264175267
"Cc1cc(C)c(C(=O)Nc2ccc(C[C@@H]3NC(=O)NC3=O)cc2)[nH]1
",1.63434,0.647578944302,2.8741645775500206
"CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(OCc2cn3ccccc3n2)c1
",4.3043,0.420092927095,2.4117435754564926
"CSC[n+]1cccc2ccccc21
",2.4478,0.657582609947,2.752280640697085
"CCC[C@@H](C(=O)Nc1c[nH]cc(Br)c1=O)[NH+](C)C
",0.3891,0.7514883974959999,4.4239223430651196
"CCOc1ccccc1NS(=O)(=O)c1cc(C)cc(N)c1
",2.77672,0.827391799077,1.9792017106178448
"Cc1ccc(C(=O)NC2(c3cccc(F)c3)CCOCC2)c(C)c1
",3.87824,0.898918786631,2.310195699917621
"Cc1ccn(CC/N=c2\c(O)c(O)c2=[N+]2CCN(C)CC2)n1
",-1.20318,0.736336127808,3.7032032579311736
"COc1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)cc1
",4.2768,0.87769037048,2.3827796331136937
"Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1[C@H]1CCS(=O)(=O)C1
",2.77354,0.409184149239,3.0119486722621835
"C[C@@H](C(=O)c1ccc(Br)s1)c1ccncc1
",3.892,0.777933794887,2.8742146231907686
"C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)N1C(=O)c2ccccc2C1=O
",2.6733,0.743995506445,2.4656685513171737
"O=C1c2ccccc2S(=O)(=O)N1CCn1nnc2ccccc2c1=O
",0.6362,0.6946864368610001,2.3952774550282125
"Cc1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n(N)c1=O
",2.16366,0.395586864605,2.5868602586944314
"COc1ccc(NC(=O)[C@H](C)Nc2ccc3c(c2)CCN3C(C)=O)cc1Cl
",3.6967,0.79755517638,2.567331801988148
"CC[C@]1(C)NC(=O)CCN(C[C@]2(C)CCCO2)C1=O
",1.0727,0.8439429192,3.867548787337541
"CN(C(=O)c1csnn1)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.8576,0.923989152589,4.294907594490906
"Cc1cc(N2C(=O)c3oc4c(ccc5ccccc54)c(=O)c3[C@@H]2c2cccnc2)no1
",4.38742,0.384848657249,3.0249836975986804
"CCN(Cc1ccco1)C(=O)Nc1ccncc1
",2.7286,0.896075129118,2.0891547751043404
"COc1ccc(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1OC
",4.3267,0.710967162441,2.286674336447838
"CNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1Cl
",-0.1801,0.574340202689,3.797775462168573
"CC(C)c1cc(C(=O)NCC(C)(C)c2ccccc2F)on1
",3.6447,0.89300240221,2.4466710494944497
"NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1
",3.4227,0.671302217339,2.3135561035099665
"Cc1c([C@H](C)NC(=O)NCC(=O)NC2CC2)oc2ccccc12
",2.38002,0.7923641099500001,2.697270728508577
"CC(C)C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1
",2.3207,0.8558037824699999,2.3725078283584704
"C[C@@H]([NH2+][C@@H](CO)CC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
",1.5116,0.843951890491,3.961904098995058
"Cc1ccccc1-c1noc(=O)n1CC(=O)Nc1c(C)nn(C)c1C
",1.80076,0.7861299684190001,2.389974313099721
"CC(=O)N[C@@H](C)C(=O)NCc1ccc2ccccc2c1
",1.9806,0.896946561794,2.1689119981789275
"CC(=O)CCc1ccc(OCCC(=O)N2c3ccccc3C[C@@H]2C)cc1
",3.9549,0.732616004343,2.5369406684911286
"CS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",1.2194,0.8321962134630001,3.3694303444737184
"O=C(NC1CCN(C(=O)C2CCCCC2)CC1)c1cnc2ccccc2n1
",2.9309,0.8981437332690001,2.1532983084787247
"CC1(CNC(=O)c2ncccc2C(F)(F)F)Cc2ccccc2C1
",3.6353,0.906887768605,2.624997671957871
"c1cc2c(cc1NCc1nc3c(s1)CCC3)OCCCO2
",3.4052,0.924504997048,2.4394524116409606
"CCc1ccccc1NC(=O)C(=O)NCCCS(C)(=O)=O
",0.7384,0.608536816211,2.0248638633471483
"O=C(CN1CC[NH+](Cn2nc3sc4ccccc4n3c2=S)CC1)NCc1ccccc1
",1.55439,0.439234230298,3.4013829935432263
"O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(O)nc1
",3.7831,0.6649453708649999,1.9157482689554648
"COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1ccccc1Br
",1.5509,0.802852302512,2.4067485641826245
"Cc1cc([N+](=O)[O-])c(C)cc1Oc1cccc([C@@H](C)[NH3+])c1
",3.30684,0.6795231189190001,3.077868958558005
"CN(C)c1ccc(C(=O)c2ccccc2I)cc1
",3.5882,0.606900509143,1.8409052721457613
"COCc1ccccc1NC(=O)NCCc1cccs1
",3.2587,0.843640586731,1.9649866176726043
"Cc1ccc(-c2nc(C(=O)O[C@H](C)[C@@H]3CCOC3)cs2)cc1
",3.70032,0.7844069909520001,3.113913226359037
"COC(=O)[C@@H](C)CN(C)S(=O)(=O)c1cnn(-c2ccccc2)c1
",1.3019,0.750705928011,2.7424230636734124
"COc1cc2c(c(C[NH+]3CCCN(c4cccnn4)CC3)c1)O[C@@H](C)C2
",1.1038,0.901964112806,4.341651226767809
"COc1cc(Cl)c(C[NH+](C)CCCS(C)(=O)=O)cc1Cl
",1.4514,0.8249561053829999,3.886540491855063
"C[C@H](NC(=O)c1ccco1)C(=O)N(C)[C@@H](C)C1CC1
",1.6548,0.886638133292,3.0662412690639598
"CC(C)[C@@H](C)N(C(=O)N[C@H](C)c1cccc(N2CCOC2=O)c1)C1CC1
",3.9227,0.809183168849,3.336130858403778
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
",1.0493,0.8746503181149999,3.850708458245794
"Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N(C)Cc1cccs1
",4.93494,0.5271946829749999,2.4250923585991546
"COCc1ccccc1[C@@H](O)Cc1[nH+]ccn1C
",1.2617,0.874546571496,3.949320306866024
"O=C(N[C@H]1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ncccc23)C1)c1ccccc1
",2.4252,0.526785616024,2.739054693240556
"O=C(NO[C@@H]1CCCCO1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1
",4.4737,0.423055825463,2.9566072408218407
"C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1c1nc2ccc(F)cn2n1
",-0.1137,0.803946299074,4.920330050398199
"Cc1c(F)cccc1NC(=O)NCc1[nH+]ccn1CCc1ccccc1
",3.3141199999999995,0.689236126213,2.9469421048482776
"COc1cc2cc3c(=O)[nH]c([O-])nc3n(-c3ccc(Cl)cc3)c-2cc1=O
",1.9144,0.547931261823,2.8907582565869485
"O=C(N[C@@H](c1ccc(Cl)cc1)c1ccsc1)c1ccc(F)cc1
",5.06,0.674580791795,2.3567862005365487
"C[C@H](CC(=O)N1CCOC[C@H]1C1CC1)C(C)(C)C
",2.6961,0.7703080970300001,3.3709650479114472
"O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(CC1=CC2=CC=N[C@H]2C=C1)C1CC1
",2.9513,0.6998033617139999,3.4928379265555813
"CCOc1ccc(NC(=O)CSc2cc(N3CCC[C@H](C)C3)ncn2)cc1
",3.8424,0.557849211818,2.665610097846137
"C[C@@H](NC(=O)c1ccccc1F)[C@H](c1cccs1)N1CCOCC1
",3.079,0.891902730054,2.9323425011603863
"CCC1(CC)CC[NH+](C[C@@H](C)CBr)C1
",2.1124,0.727446029431,5.310211634737177
"CN(C)[C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccncc1
",0.2277,0.753445645425,3.77918024021914
"C[NH+](C)CCN1C[C@H](C(=O)Nc2ccccc2OC2CCCC2)CC1=O
",0.9395,0.771940097348,3.4239683192187784
"Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(OCc2cccs2)c1
",4.4229400000000005,0.679387931639,2.7631605909529893
"CC[C@H]1C(=N)c2ccc(OCC(F)(F)F)cc2S1(=O)=O
",2.56147,0.930953939199,3.6576400564414215
"O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
",3.682,0.812686818093,2.722123620674081
"NC(=O)[C@@H](NCc1ccc(OC2CCCC2)nc1)c1ccccc1
",2.7192,0.816443696663,2.641727303480806
"CCS(=O)(=O)CCC[C@@H]([NH2+]C)[C@@H]1CN(C)CCO1
",-0.9063,0.687340388865,4.46929854477173
"COC(=O)c1c(N)n(-c2ccccc2F)c2nc3ccccc3nc12
",3.0816,0.5619177691080001,2.2073129913229046
"Cc1ccc(CNC(=O)c2cccc(Nc3nc4ccccc4n4cnnc34)c2)cc1
",4.259519999999998,0.435539814539,2.237633542993775
"CN(C(=O)c1cccc(SCC#N)c1)c1cccc(C#N)c1
",3.45056,0.7940908311120001,2.4204375011073544
"CCCNC(=O)c1ccc(NC(=O)N(C)C[C@@H](O)C2CC2)cc1Cl
",2.7144,0.701226304667,2.7464582417732837
"Cc1oc(S(N)(=O)=O)cc1C(=O)NC[C@@H](C)Cc1cccs1
",1.90552,0.841764235094,3.100077966567653
"Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)C[S@@](=O)C3)cc1
",3.84872,0.7208342940770001,2.8624600032104617
"[NH3+][C@@H]1CCC[C@H]1CCOC1CCCCC1
",2.1364,0.7640944930670001,3.839681079884288
"COc1cc(-c2noc(CN3CCCCCCC3=O)n2)ccn1
",2.4329,0.8612943846950001,2.356200622571995
"CC[NH2+][C@@H](c1cccc(OC)c1)[C@H](C)c1ccccn1
",2.5183,0.8752588519,3.6653233626551
"Cc1c(C(=O)NC2CCCC2)sc2ncnc(NCc3ccco3)c12
",3.87722,0.701679520544,2.407698654511732
"N#Cc1ccc(OCc2nnnn2C2CC2)c(Cl)c1
",2.11208,0.857315303092,2.3833438153193893
"C[C@H](Cn1cccn1)[NH2+]CC1(O)CCCCC1
",0.5302,0.801534617855,4.02459257269712
"O=C1CCc2c(OCc3noc(-c4cccs4)n3)cccc21
",3.506,0.720658636179,2.4353427654707804
"Cc1nccn1-c1ccc([C@H](C)[NH2+]Cc2cscn2)cc1
",2.46182,0.786024227159,3.7849593016920067
"COc1cc(OC)cc(C(=O)N2CCN(Cc3ncoc3C(C)C)CC2)c1
",2.7732,0.771127717492,2.52106806710118
"CC(C)[C@H](C)N(C)C(=O)c1nc(C(C)(C)C)n[nH]1
",2.2187,0.899260324016,3.3917131457407033
"Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c(Br)c1
",3.51452,0.85563405643,2.120155810199432
"CCn1c(SCC(=O)[O-])nc2ccc(C)cc2c1=O
",0.56682,0.614555440997,2.512771724589607
"O=C(NCc1nnc2ccccn12)N1CCSC2(CCCCC2)C1
",2.6906,0.905023887398,3.397943242189984
"O=C([C@@H]1CCS(=O)(=O)C1)N1CCO[C@@H](c2ccc(F)cc2)C1
",1.1603,0.8279325916779999,3.086819784317207
"CCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1cccc(C)c1
",3.5136199999999995,0.723956197653,2.1276417592138994
"CCSCc1ccc(C(=O)N([C@H]2CCS(=O)(=O)C2)N(C)C)cc1
",2.0456,0.7336940210959999,3.0777351515855003
"Cc1c(C(=O)N2CCC[C@@H](n3cccn3)C2)oc2ccccc12
",3.41502,0.713859109402,2.8164469770734453
"COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(Br)cc1
",2.9165,0.631231274836,2.7998822132151577
"O=C(CCCCO)N1CCC[NH+]2CCC[C@H]2C1
",-0.5714,0.674091520801,4.589201191986148
"O=C(NCc1cccnc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
",3.9788,0.6874299563799999,1.9293589284843355
"C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@H]23)C1
",2.0586,0.680522948008,4.417755607196533
"C/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1C
",2.41782,0.482690416244,2.082742750840282
"CCNC(=O)c1ccc(NC(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)c(C)c1
",2.24622,0.627046332884,3.929664474274503
"Fc1cc(Br)ccc1[C@H]1CC[NH2+]C[C@H]1c1ccccc1
",3.4227,0.8483497826809999,3.7716240048441265
"CCOc1ccc2c(c1)CN(C(=O)Nc1cccc(-n3nnnc3C)c1)CC2
",2.95962,0.74723821979,2.3195203651754834
"Cc1cccc([C@@H](C)NC(=O)[C@H](C)Cc2c(C)n[nH]c2C)c1C
",3.69938,0.8594883250799998,3.2119572919156987
"CC(=O)Nc1ccc(CCNC(=O)[C@H]2CCO[C@@H]2C)cc1
",1.7287,0.8742250644509999,2.8818628805524837
"COc1ccc2c(c1)CCO2
",1.6301,0.61057008044,1.7333056247587688
"Cc1cc(Br)c(O)c(C(=O)NC2(C(N)=O)CC2)c1
",1.21082,0.792460510245,2.4989254096253024
"C=CCN(C(=O)OCCO)C(C)C
",1.0117,0.662565496395,2.6341718767056577
"Cc1cc([C@@H](O)c2cc(Cl)ccc2F)c(F)cc1F
",4.1474199999999986,0.845393833491,2.639137534805867
"COc1ccc(CN(C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)[C@H]2CCS(=O)(=O)C2)cc1OC
",3.4579,0.6003829375899999,3.584340003636738
"COc1cc2nc(C[NH+]3CCCC[C@@H]3CNC(=O)Nc3ccccc3)[nH]c(=O)c2cc1OC
",1.6994,0.439772604837,3.942077114686074
"CCCc1cc(OCC(=O)[O-])nc(Nc2ccc(C#N)cc2)n1
",1.17308,0.826801870899,2.77748935877265
"CCN(CC)C(=O)Cn1nc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n2c1=O
",2.1086,0.5899773557729999,3.440455130521173
"CCCS(=O)(=O)c1ncc(Br)c(C(=O)NNC(=O)c2ccc(Cl)cc2)n1
",2.151,0.521994904644,2.4492806270584597
"Cn1cc(C(=O)N2CC[C@@H](CN3CCOCC3)C2)c(-c2ccccc2)n1
",1.8814,0.8465691157449999,2.6849036130145976
"C[NH+]1CC[C@H]2CN(C(=O)c3csc(-c4ccncc4)n3)C[C@@]2(C(=O)[O-])C1
",-1.0682,0.779605391426,4.710573884940632
"COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C
",4.24712,0.757204962244,2.8149194913216657
"O=C(c1cn(CC[NH+]2CCCCC2)nn1)N1CCC[NH+](Cc2cccs2)CC1
",-0.6606,0.7011046323569999,4.921886519196479
"Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCO[C@@H]3C)CC2)cc1
",1.33112,0.864293111972,4.308585979421256
"CC[NH+](CC)c1ccc(NC(=O)c2ccc(OC)cc2)cc1C(=O)[O-]
",0.8672,0.794165820758,3.170536186009418
"O=S(=O)(Cc1cccnc1)NC[C@@H]1CCC[NH2+]C1
",-0.5256,0.7856348317470001,3.9141513371479606
"Cc1ccc(C[C@@]2(c3ccc(Cl)cc3)NC(N)=NC2=O)cc1
",2.53092,0.91322681275,2.9968117879076037
"Cc1ccc(C(=O)NNC(=O)Nc2ccc3oc(=O)ccc3c2)o1
",2.16092,0.49452408783,2.2685004510488422
"CCCC[C@H](CC)C(=O)N1[C@H](C(=O)[O-])COC12CCCCC2
",1.8405,0.755411290826,4.326531267554022
"C[C@@H]1[C@@H](NCc2cccc(N(C)C)[nH+]2)CC(=O)N1Cc1ccccc1
",1.8459,0.8795040599639999,4.13262866145479
"CC(C)C1CCC([NH+]2CCN(CC(=O)N3CCNC3=O)CC2)CC1
",-0.0465,0.778943543591,3.823704523447032
"CC(C)[C@H](C)NC(=O)N[C@@H]1CCS(=O)(=O)C1
",0.5172,0.7794047752709999,3.093310871993139
"CCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c(C)n1C
",3.34914,0.855013119736,2.1789291982207875
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",3.2868,0.659938324181,2.9325141446213903
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",1.7058,0.887555195298,3.6945016613617305
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",2.55182,0.8675249139740001,3.047803367158364
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",1.2123,0.672085452687,3.2355159268373197
"COC[C@@H](C)N1CCN(S(=O)(=O)c2ccc(OC(C)C)c(C)c2)CC1
",2.12342,0.738603729701,2.6571515921638738
"C/N=C1\C(=O)C(=O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
",0.5389,0.760363402401,2.9176567304649565
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",2.68482,0.912148000641,2.816937349387697
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",2.42038,0.734102635609,2.3549050187520955
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",3.2565,0.85700051281,3.113361554454527
"C[C@H](OC(=O)c1ccc(Cl)cc1N1CCCC1=O)[C@H]1CCCO1
",3.1911,0.780047829565,3.2251755931182178
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",4.3627,0.410449890234,2.4615053264444846
"CC(C)(NC(=O)[C@@H]1CCC(=O)O1)c1ccc([N+](=O)[O-])cc1
",1.6517,0.5209132714329999,2.9604851528899907
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",2.56264,0.8414805440850001,3.2111672918666923
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",2.1454,0.912601186375,3.269340553741848
"C=C(CC)C[C@H](O)[C@](C)(CC)N1CCOCC1
",2.2045,0.725756777715,3.872282299077813
"C[C@H]1CC[C@@H](NC(=O)NNC(=O)Cc2ccncc2)[C@H](C)C1
",1.7792,0.749752652321,3.235954064782298
"O=S1(=O)[N-]c2ncnn2-c2ccccc21
",0.9748,0.673197577782,3.807662278016797
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",2.6022,0.88082895112,3.6975120266227113
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",1.1198,0.750334303749,3.1467074999129063
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",4.5712199999999985,0.457865469048,2.391844132719397
"C[C@H]1CCC[C@H](S[C@@H](C)[C@@H](C)C(=O)[O-])C1
",2.0728,0.7439179738439999,4.4055165863460966
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",3.98372,0.628456919466,2.2612093937906845
"CC(=O)CCc1ccc(OCc2ncoc2C(C)C)cc1
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",2.7704,0.8798773023370001,2.315039240276228
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",-0.7848,0.6072096418199999,5.976188463340896
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",4.9592,0.787547145575,1.9008383735373329
"CC[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n3C)cc2C1
",2.8424,0.6507671381360001,3.766988416335149
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",2.68074,0.658453727476,4.207477257527122
"C[C@@H](NCCc1coc(-c2ccc(F)cc2)n1)c1ccccn1
",3.769,0.730427120306,2.6895914087611605
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",2.29248,0.8640232584659999,2.9464121530240828
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",2.4654,0.89429953543,3.5339755918761666
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",0.0029,0.628395805521,2.2395474581499304
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",2.4237,0.8479088338840001,2.232846575836838
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",2.2607,0.854904263267,1.955687609512294
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",4.1466,0.668878475843,2.493155643309814
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",2.6673,0.862472246482,2.4147870221298198
"CCC[C@H](NC(=O)C1C[C@H](C)O[C@H](C)C1)C(=O)N1CCc2sccc2C1
",3.1213,0.84517507631,3.6977028147508353
"O=[N+]([O-])c1cn(CCOc2ccc(OC(F)(F)F)cc2)cn1
",2.7689,0.600949000449,2.4189732941350552
"CC(=O)N[C@H]1CCCN(C(=O)Nc2cc(Cl)ccc2C)C1
",2.7808200000000003,0.876953216155,2.40587189029052
"N#Cc1cc2c(nc1NC(=O)c1cncc(-c3ccccc3)c1)CCC2
",3.75628,0.764254354758,2.341184145334108
"C[C@@H](OC(=O)c1cccc(OCc2cccnc2)c1)[C@H]1CCOC1
",3.2424,0.750263334603,2.9844846511842764
"CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1
",4.0395,0.529762653244,2.9760963192290486
"O=C(NC1CCCCC1)N1CC[C@@]2(CCCN(C3CCOCC3)C2=O)C1
",2.5222,0.8187607442039999,3.4904141738125003
"CCCNC(=O)NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
",3.0591,0.8493096341230001,2.671967768634463
"Cc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)s1
",3.20332,0.811844043652,2.0435813647529617
"O=C1CS[C@@H](c2ccc([N+](=O)[O-])o2)N1Cc1ccco1
",2.555,0.634268456751,3.206226153760189
"Cc1cnc2c(c1)nc(CCl)n2[C@H]1CCCS(=O)(=O)C1
",2.22822,0.7995472548270001,3.2308551300470603
"O=[N+]([O-])c1c(Nc2ccncc2)ncnc1N1CCN(c2ccccc2)CC1
",2.85,0.531191844071,2.263922178809006
"CCc1ccc(N2C[C@@H](C(=O)NNC(=O)Cc3ccncc3)CC2=O)cc1
",1.3869999999999998,0.790798321285,2.6106438179721643
"C[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCN1CCS(=O)(=O)CC1
",-1.6757,0.6727699687,4.479783546681598
"CCS[C@@H]1CCC[C@](CO)([NH2+]C(C)C)C1
",1.385,0.759338714603,4.9283250249635975
"Cc1cccc(-c2noc([C@H]3CC[C@@H](C[NH3+])O3)n2)c1
",1.50702,0.915849659399,3.713626904604889
"COc1ccc(CC[NH2+]C2CCC([NH3+])CC2)cc1
",0.3542,0.795929022874,3.88351779285582
"CC(C)(CNC(=O)c1cn(-c2ccccc2)nn1)N1CCOCC1
",1.1079,0.901131532208,2.3990575531538987
"COC(=O)c1ccc(Nc2ncnc(NN3CC[NH+](C)CC3)c2N)cc1
",-0.2538,0.5601543790300001,3.3561928990270697
"C[C@H](NC(=O)N(C)C)c1cccc(C#CCCO)c1
",1.7527,0.8196450775380001,2.8270517185858868
"Cc1noc(C)c1CSCC(=O)Nc1ccccc1C(C)C
",4.28674,0.827716038185,2.163920330705041
"CN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2
",1.42,0.823922502586,3.0222878635004804
"C[C@@H](CN[C@@H](C)c1cccnc1)c1nc(-c2ccccc2)no1
",3.5859,0.735052462254,2.9488309706683378
"CC(C)CCC(=O)Nc1cc(-c2ccncc2)n[nH]1
",2.8464,0.8596683648919999,2.4628438153193883
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)c(F)c2)NC(=S)N1
",2.7092,0.657596850772,2.8783051764763883
"CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(C)=O)c2)c1
",3.48042,0.7200406452979999,1.9804138438190524
"O=S(=O)(c1cccc(F)c1)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
",2.9573,0.665250816089,2.970014273526333
"C/[NH+]=C(/NCc1noc(C)n1)N[C@H](C)c1ccc(C)o1
",-0.21376,0.546869177282,3.938136448728379
"Cc1ccc2[nH]c(=O)[nH]c(=O)c2n1
",-0.08018,0.608240172298,2.3427935961626734
"Cc1cn(CC(C)(C)C(=O)NN)nc1[N+](=O)[O-]
",0.11582,0.344705419979,3.1566613370853123
"O=C(c1ccc([N+](=O)[O-])o1)N1CC(C(=O)N(Cc2ccccc2)c2ccccc2)C1
",3.4932,0.451598941641,2.3336613630549334
"CCC[NH+](CC(=O)N1CCN(C(C)=O)CC1)C[C@H]1CCCCO1
",-0.4589,0.746431250381,4.055013936313483
"CCCc1cc(C(=O)N2CCC[C@@H]2c2cc(C)on2)no1
",2.90082,0.857794440279,3.056522075966912
"Cc1nc(C(=O)N2CCC[C@@H]2[C@@H]2CCC[NH+]2C)cs1
",0.73322,0.8820425744470001,4.560503803311951
"COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)c(OC)c1
",3.45232,0.34221188655,3.1169019518039143
"Clc1ccc2nc(NC3CCCCC3)sc2c1
",4.6943,0.814858032823,1.999034889532865
"O=C(Nc1cccnc1)N1CCN(Cc2cccc(O)c2)CC1
",2.1369,0.914211370442,1.9494316214238907
"O=C(COc1ccccc1-c1ccccc1)N[C@H]1CCSc2c(F)cccc21
",5.2248,0.621614646239,2.6262956062011598
"COc1cccc(C2=N/C(=C/C(C)=C/c3ccccc3)C(=O)O2)c1
",3.986,0.610178125949,2.334646850812762
"CCN[C@]1(C(=O)OC)CC[C@@H](OC)C1
",0.7066,0.692185945827,3.4764743877736137
"COC(=O)[C@@H](C)CN(C)C(=O)/C=C(/C)c1ccc(F)cc1F
",2.6356,0.61813733126,2.9478999029071744
"CC(C)CC(=O)NNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",1.1723,0.769280566646,2.6056174292679457
"CCC[C@H](NC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1)c1ccccc1
",3.6455,0.7438868147,2.760721468464068
"COCCCNC(=O)/C(C#N)=C(/[O-])c1ccc(-c2nc(C)no2)cc1
",0.7927,0.347137510381,2.878986181231588
"Fc1ccnc(Br)c1
",1.9832,0.553309885717,2.517440498147087
"c1cc(CN2CC[C@H]3[C@H](CCC[NH+]3C3CC3)C2)cc(-c2ccncc2)c1
",2.7802,0.911594617598,4.150519147785895
"Cc1cc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(Cl)cc1)C3
",3.60382,0.6721595127860001,2.9456198346995217
"C[C@H]([NH2+][C@@H]1CCN(c2ccccc2)C1)c1ccc(S(N)(=O)=O)cc1
",1.2373,0.864823860273,3.5855088399367
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",4.56622,0.477560978042,2.834634756720092
"CC[C@@H](OC(=O)c1ccc(F)nc1)c1cccc([N+](=O)[O-])c1
",3.437,0.357942732629,2.7631326071729507
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(C)OCc1ccccc1
",3.29382,0.605191327923,2.740132902413727
"CCc1ccccc1NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2
",2.4427,0.615190226656,4.136854427283108
"CCN1CC[C@@H]([NH3+])[C@@H]1c1ccc(Br)c(C)c1
",2.13472,0.8891648079410001,3.842196436428704
"O=C(CCNC(=O)c1ccc(C2CCCCC2)cc1)NC1CCCCC1
",4.3031,0.76515365491,1.94516957043532
"Cc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2cccc(Br)c2)cc1
",3.6746,0.762187934461,3.365293854243477
"CN(Cc1ccccc1N1CCOCC1)C(=O)c1scnc1C1CC1
",3.1293,0.813800972226,2.567610851561257
"Cc1cc(C)c2c(NC[C@H]3CCCN(C(=O)C4CC4)C3)ncnc2n1
",2.70214,0.923047710649,2.9866102117547233
"CS(=O)(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1
",2.1535,0.784231671498,3.05609251826602
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",2.42862,0.363379656159,2.8714116583310036
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",2.0325,0.886618718638,3.6176044697619516
"CC[C@H](C)NC(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1
",1.432,0.726509127725,2.3413387357984234
"CCN1C(=O)[C@](C)(C(=O)NCc2ccccc2)Oc2cccnc21
",1.902,0.877023038833,2.806013024230644
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",-0.0467,0.6862578998459999,3.7753937218164415
"CC1(C)CN(Cc2ccc(Cl)nc2)CCO1
",2.3458,0.7432185647570001,2.364677706117563
"CC[C@@H]1CCC[C@@H](Oc2ccc(C)nc2C[NH3+])C1
",2.47952,0.890146735226,3.74486024021914
"O=C([C@H]1SCCc2ccccc21)N1CCO[C@@H](c2cccc(F)c2)C1
",3.7562,0.7957210856839999,3.3298345119423285
"O=C(Nc1ccccc1)c1cccc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1
",3.6687,0.605464098693,3.086421978527458
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",2.885,0.6362365281669999,3.450028782466312
"N#CCc1ccc(Cl)c(OC(F)(F)F)c1
",3.3046800000000003,0.774147548407,2.2836731188039163
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",3.6698,0.835768350994,2.132943457074996
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",2.4286,0.838078262412,3.5728624243127727
"Cc1nn2ncc(C(=O)NC3CCCCC3)c2[nH]1
",1.42832,0.8511910781300001,2.8791923490688376
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",3.5883199999999995,0.8593945366060001,4.039114757593857
"C[C@@H](Cc1ccc(Cl)cc1)[NH+](C)CCCC#N
",2.08948,0.774130610842,4.022744456624245
"O=C([O-])[C@@H]1CS[C@H](c2ccncc2)[NH2+]1
",-1.4911,0.6834068255779999,5.044263092227055
"CCn1c(C)nnc1S[C@@H](C)c1cn(-c2ccccc2)nn1
",3.04042,0.669789220879,2.971659395139083
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",4.33104,0.665476209763,2.2112309564563635
"CCCOc1ccccc1OCCS
",2.784,0.726530454953,1.9263844318459853
"O=C(c1ccc(-n2ccnn2)cc1)N1CCCN(CC(F)(F)F)CC1
",1.9775,0.8513013680979999,2.375963045494087
"Cc1ccsc1CN1C(=O)C(C)(C)NC(=O)[C@@H]1C(C)C
",2.31812,0.931144712614,3.2538417980959924
"C[C@H]1C[C@H]([NH3+])C[NH+](C2CCCCCCC2)C1
",0.6345,0.669532164731,5.372960302805778
"[O-]c1[nH+]nn(-c2ccccc2)c1CN1CCCc2cc(F)cc(F)c21
",1.991,0.7352061858050001,3.3088608515612568
"Cc1ccc(C)c(N2N=C(C(=O)Nc3cccc(-c4cnco4)c3)CCC2=O)c1
",4.0799400000000015,0.7023597061319999,2.5482373033562578
"Cc1ccc(O[C@H](C)[C@@H](C)O)c(C[NH2+]CC(C)C)n1
",1.25752,0.790820727473,4.328929051869389
"Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c1Cl
",2.46802,0.6465111127350001,2.420289929449357
"C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cccc(C#N)c1
",0.29608,0.898041197929,2.7840560307063797
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N[C@@H]2CCCN(c3cccc(F)c3)C2)C1
",1.1593,0.773647534227,3.9875882555884914
"CC[C@H]1CCCCN1C(=S)Nc1cccc(C)c1
",3.95632,0.7844589903120001,2.4414497186307305
"CNC(=O)[C@H](C)[NH2+][C@H](C)[C@H](C)C(=O)OC
",-1.1181,0.603409879541,4.498761122990811
"CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(Cl)s2)C1
",3.8634,0.8424628042290001,3.2347986620652986
"Cc1ccccc1CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",3.4511,0.8325277080140001,2.3463099855066614
"Cc1nc(CCNC(=O)N[C@@H]2CCN(c3ccccc3)C2)sc1C
",2.8805400000000003,0.869899581512,2.6748321959796115
"COc1cc(/C=C/C(=O)c2ccc(SC)cc2)ccc1[N+](=O)[O-]
",4.2214,0.2504014129,2.13386597489691
"COC(=O)c1cccc(N(C)CCC2CC2)n1
",2.1045,0.734614644243,2.3208724738209145
"CC[C@@H](Br)CCCc1[nH+]ccn1CC
",2.8183,0.695863643698,4.683410875546408
"COc1ccc(C)cc1CC(=O)[C@H]1CN2CCC[C@@H]2CO1
",1.97842,0.8539298715870001,3.2204138192747798
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(OCc3ccccc3C)CC2)c1C
",3.93806,0.723120082344,2.325013639469944
"Cc1cnc2c(S(=O)(=O)N3CCN(Cc4c(C)noc4C)CC3)cccc2c1
",2.65456,0.66743372373,2.4065214687132954
"CC(C)N(C[C@@H]1CCCCO1)C(=O)[C@@H](C)c1ccc2c(c1)OCCO2
",3.3674,0.8036947297210001,3.1839701565793814
"Cc1cccc(CN2CCN(C(=O)c3cn4c5c(cccc5c3=O)CC4)[C@@H](C)C2=O)c1
",2.73912,0.6574941900010001,3.028680375920357
"CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2
",4.1795,0.560402084464,3.0969377476647058
"CCc1ccc([C@H](C)CC(=O)Nc2ccc(C#N)cn2)cc1
",3.64798,0.89057207427,2.536599132820756
"CCc1cc(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)n(C)n1
",-0.5931,0.7650079578919999,4.075310325799078
"CC(C)(C)c1ccc(C[S@](=O)Cc2nc(-c3cccs3)no2)cc1
",4.5445,0.640491970627,2.9820057844116388
"Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2Cl)n1C
",2.64712,0.490251917864,2.4915909888532215
"Cc1cc(S[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)nc(C(C)C)n1
",4.26642,0.6030189006059999,2.9528720238116466
"Cc1ccnc(NNC(=O)[C@@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1
",2.91662,0.7214618171430001,3.172688692544336
"COc1cccc(CNC(=O)COC(=O)c2ccc(Cl)cc2Cl)c1
",3.4752,0.776058999192,1.7720601289039113
"CNC(=O)c1cc(C)ccc1NC(=O)CCSc1ccccn1
",2.87052,0.793433584065,2.0869667552223543
"CCC(=O)Nc1c(-c2cc(OC)ccc2OC)n[nH]c1C
",2.75082,0.882268626558,2.1752727981510027
"Cc1cc(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)sc1C
",0.94984,0.864280131747,2.315016696050757
"Cc1noc(COC(=O)CCc2ccccc2Br)n1
",2.81652,0.7858414045819999,2.179789969165544
"CNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2O)cs1
",1.92252,0.7524936755699999,2.3144695313633434
"CCc1ccc([C@H](C)CC(=O)N2CCC[C@H](NC(=O)C(C)C)C2)cc1
",3.5058,0.8389868763070001,2.847576986858716
"CC[C@H]1CCCC[C@H]1[NH+]1C[C@@H]2CCCCN2C[C@@H]1CC
",2.4868,0.833062565265,4.918430258787359
"CCN1C(=O)/C(=C2/SC(=S)N(Cc3ccc(C)cc3)C2=O)c2cc(Br)ccc21
",4.89562,0.449857023395,2.4387684914082257
"CC[C@H](C)N(CC)[C@@H](C[NH3+])c1sccc1C
",2.45992,0.81425428,4.084961446999529
"Cc1ccc(S(=O)(=O)NCC[NH2+][C@@H](C)c2cccs2)s1
",1.72092,0.7648829824529999,3.7968166685085993
"Cc1cc(C)n(-c2cccc(NC(=O)NCC(C)(C)N3CCOCC3)c2)n1
",2.7214400000000003,0.843660222792,2.4282405367368067
"COC(C)(C)c1noc(C[C@@H](C)S(=O)(=O)c2ccc(F)cc2)n1
",2.4951,0.74944211985,3.211096193769123
"CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCCc3cc(C(F)(F)F)ccc32)C1
",2.6562,0.777340979944,2.8190963740341566
"COC(=O)c1c(-c2ccccc2)csc1NC(=O)Cc1ccc(F)cc1
",4.522,0.643381390774,1.92222346035763
"CC[C@H]1Sc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2NC1=O
",3.5128,0.744953623797,2.816519098844557
"COC[C@H](C)NC(=O)N1CC[C@](F)(C(=O)OC)C1
",0.3179,0.757802024348,3.514988124834524
"Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)c2C)cc1
",5.56508,0.460875240124,2.294637613828918
"CCN(C(=O)Cn1nc(C)c2ccccc2c1=O)c1ccccc1
",2.75802,0.738210910395,2.014855202180064
"Cc1ccc(-c2cnc(CCC(=O)OCc3cc(F)cc4c3OCOC4)o2)cc1
",4.33162,0.552708276047,2.572355031411336
"CNc1ccc(C(F)(F)F)cc1C(=O)N(C)CCO
",1.8114,0.887675964585,2.2403012512168243
"CCOC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)c1
",3.92602,0.524051718852,2.6052692594962203
"C[C@@H]1CCN(C(=O)[C@@H]2CSC(=O)N2)c2ccccc21
",2.3518,0.857134284901,3.4087552962132808
"CC[C@@H](c1ccc(F)cc1F)[NH+](C)CC(=O)Nc1cc(C)on1
",1.86572,0.8581769513490001,4.041608763025233
"CCc1cccc(C)c1NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
",4.12772,0.515883673337,2.204206382438832
"COCCn1nc(C)c(NC(=O)COc2ccc(F)cc2F)c1C
",2.44204,0.841187626311,2.1474181186753327
"COc1cc(C)c(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1OC
",2.99756,0.8255543587630001,1.9078784602112242
"CC(=O)Nc1c(C)cc(NC(=O)NCc2ccnn2C)cc1C
",2.31704,0.8099354789740001,2.2996013114353726
"O=[N+]([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c(S(=O)(=O)N2CCCC2)c1
",3.3593,0.502768015542,2.2116767476703174
"CC(=O)O[C@@H]1CCCC/C1=C\C(C)C
",3.0745,0.494879514616,3.284593373210688
"Nc1ccc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)c2c1CCCC2
",4.5555,0.614843144591,3.233677976610627
"COCc1nc(C)cc(N2C[C@@H](c3ccccc3C)C[C@@H]2C)n1
",3.62224,0.8419292673000001,3.258627900810525
"O=C(CNC(=O)c1cccc(Cl)c1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
",3.3986,0.530207281848,2.1133373417838897
"c1ccc(CC[NH+]2CC[C@H](NCc3cn(-c4ccccc4)nn3)C2)cc1
",1.2568,0.683658068829,3.8604157238092287
"CC1(C)CCCC[C@]1(O)Cc1ccncc1Cl
",3.6088,0.8514205347600001,3.2764724350839742
"CSc1nsc(SCCC(=O)Nc2nccs2)n1
",2.8374,0.820336999248,2.788034065045169
"CCOc1ccccc1CCC(=O)NNC(=O)c1cc(C)oc1C
",2.68894,0.794714898751,2.1056057086972513
"CCCCn1ncc2c1NC(=O)C[C@H]2c1c[nH]nc1C1CCCCC1
",3.9281,0.8359649755670001,3.6650828634711328
"Fc1cc(F)cc(Oc2ncc(Cl)cc2F)c1
",3.9446,0.787077821203,2.2606593805312283
"C[NH+](C)CCSCc1cc(C#CC[NH3+])cs1
",-0.2808,0.570164746609,4.78028078304064
"O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21)Nc1ccccc1
",3.4515,0.563838299478,2.114133147078212
"CC(C)[NH+](CCNC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1)C(C)C
",-1.3181,0.538449073723,5.042295028065989
"Cc1cccc2nc(CSc3nc4ccsc4c(=O)n3C)cn12
",3.24342,0.416815601424,2.620522290456352
"Cc1cc(=O)c(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c[nH]1
",1.1568200000000002,0.781499798554,3.5572000280702856
"O=C([O-])[C@@H]1CCCCC[C@H]1NS(=O)(=O)c1cccnc1Cl
",0.7121,0.658020255939,3.435538567285389
"O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCSC[C@H]1C[NH+]1CCCCC1
",1.4876,0.742551371151,3.788208403392298
"CC(=O)c1cccc(OCC(=O)N2CCOCC2)c1
",1.1268,0.7738823690009999,1.813772020447594
"COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(F)cc3Cl)C2)c(C)c1
",5.06722,0.6649494113359999,2.538380949811394
"O=C(CNC(=O)c1cnc2c(c1)NC(=O)CO2)NCc1ccc(F)cc1
",0.5978,0.7387054198199999,2.35457896971314
"C[NH+](C[C@@H](O)c1ccc(C(N)=S)cc1)[C@@H]1CCSC1
",0.3744,0.702894247957,4.555093401763815
"C#Cc1cccc(NC(=S)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2)c1
",3.1384,0.35599005263800004,2.3959437440558027
"N#Cc1csc(C(=O)N(Cc2ccc(F)cc2)CC(F)(F)F)c1
",3.96358,0.7623414396189999,2.5144452674793283
"O=C(NC[C@@H]1CCCO1)N(Cc1ccoc1)C1CCCCC1
",3.3029,0.891965127509,2.9262645346149916
"CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21
",2.7049,0.5782984374,2.3004751521214217
"N#Cc1cccc(CS(=O)(=O)Oc2ccc(Cl)cc2)c1
",3.12048,0.80327928926,2.0881820041826487
"COc1ccc(NC(=O)CSc2ccc(C(C)=O)cc2F)cc1C
",4.07612,0.608551518694,1.9514635732207868
"C[C@@H]1CC[C@@H]([NH+]2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)C1
",1.793,0.788806185626,4.400253253300365
"Cc1ccc(NC(=O)NNc2ccc(F)cc2)cc1Cl
",3.93612,0.72558183473,1.8509998613255048
"C[C@H]1C[C@@H]([NH3+])CN(Cc2csc(-c3ccccn3)n2)C1
",1.6574,0.942427281469,3.6821778509979737
"Cc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1[N+](=O)[O-]
",4.39932,0.549742364803,2.068897054457228
"C=C(Br)COc1ccc(C(=O)OC)cc1OC
",2.7692,0.780036091822,1.9966047089308567
"CCc1nc(CCNCc2ccn(-c3ccccc3)n2)cs1
",3.2235,0.670653239521,2.3181105761216685
"O=C(CSCc1ccccn1)Nc1ccccc1-c1ncc[nH]1
",3.3436,0.7158784983900001,2.293580723200078
"COc1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1S(=O)(=O)N(C)C
",3.9226,0.558409558067,2.7352571723997414
"O=C([C@H]1COc2ccccc2O1)N(C[C@@H]1CCCO1)c1nc2c(Cl)cccc2s1
",4.3017,0.591665519558,3.2579551656127017
"C[C@H](c1ccccc1Cl)[NH+]1CCCN(C(=O)c2ccsc2)CC1
",2.8935,0.897717448199,4.023955915872388
"CCN(Cc1cccc(C)c1)C(=O)NC[C@H](C(C)C)N1CCOCC1
",2.88332,0.8182736343539999,2.753170131271826
"CC(C)C[C@H](CNC(=O)N[C@H]1CCCC[C@@H]1CO)N1CCOCC1
",1.5836,0.663182033145,3.4290337422088277
"Cc1cccc(C(=O)N[C@@H](C)C(=O)NCCOc2ccc(Cl)cc2)c1
",2.96192,0.738717754948,2.2104701312718262
"CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N[C@H]1CCC[C@H]1C
",2.511,0.804999950391,2.8357778666094475
"COCC[NH+]1CCC[C@@H](NC(=O)NCC(C)(C)c2ccncc2)C1
",0.3521,0.688736662011,4.324423093330365
"CCN(CCO)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
",2.0251,0.87147947339,2.438926582993208
"Cn1cc(SCC(=O)Nc2ccc(Br)cc2)c2ccccc21
",4.6716,0.642861070621,1.9671607198241183
"C[C@@H](CNC(=O)N[C@H](C)CO)Oc1ccccc1Cl
",1.7873,0.751892122136,2.815238432307956
"C=C(C)n1c(=O)n(CCOc2ccc(OC)cc2)c2cc(C)c(C)cc21
",3.99804,0.649814849062,2.3582487202328903
"CCCC(=O)N1CCC(c2ccccc2)CC1
",3.1927,0.770474122639,1.7011946823115132
"C[C@H](NC(=O)C(=O)N1CCOCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1
",1.9749,0.721544028792,3.1614946716757766
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2cccc(Cl)c2OC)C1
",0.8127,0.781665431461,3.839079930853434
"O=C(Nc1nc(-c2ccccc2F)n[n-]1)c1ccncc1Cl
",2.5406,0.801226450618,3.143721159384558
"CC(=O)c1ccccc1OC(=O)c1ccco1
",2.7014,0.459757508598,1.8785396587636318
"CC(C)(C)S(=O)(=O)CCNC(=O)c1cc(Cl)c2ccccc2c1O
",3.1419,0.8549525777600001,2.3634421789900184
"COc1ccc([C@H]([NH2+][C@H]2CCC[C@@H]([NH+](C)C)C2)C2CC2)cc1
",1.1654,0.8219385912430001,4.93625505733813
"Cc1ccc(C(=O)Nc2cnn(C)c2)cn1
",1.37582,0.833283478648,2.0138192445791
"Cc1cccc(C)c1NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2
",5.01732,0.532350276945,2.6528605217842163
"Cc1noc2nc(C3CC3)cc(C(=O)N[C@@H](C)c3cccc(Cl)c3)c12
",4.55302,0.7120955105679999,2.775699801601496
"[NH3+]C1CCC(=Cc2cc(Br)ccc2F)CC1
",3.1561,0.809231502841,3.347813090732947
"CCc1ccc(CC)c(NC(=O)CC2CN(C(=O)OC(C)(C)C)C2)c1
",4.0069,0.8452120485060001,2.2416751167736564
"CCc1nn(C)cc1C[NH2+]Cc1cc(C)cc(C)c1
",1.86294,0.8782297607200001,3.427382180099263
"Cc1c(C(=O)N(C)C[C@H](O)C2CC2)oc2ccccc12
",2.58412,0.928875990359,2.8440966285485576
"Cc1c(C)c(CO)c(C)c(C)c1CO
",1.90488,0.7591959372470001,2.443522422734805
"Cc1ccc([C@@H]2C[C@@H](C)CC[NH+]2Cc2noc(-c3ccoc3)n2)o1
",2.7871200000000003,0.7925226764579999,4.767189055718845
"CC(C)n1cnnc1[S@@](=O)[C@H](C)C(=O)NCC1CCCCC1
",2.0516,0.8717545018880001,3.676047364352191
"CCc1nn(C)cc1CNC(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1
",2.0701,0.903325705545,3.205389471931165
"Cc1cc(C)c(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCC(C)CC2)c(=O)[nH]1
",1.77764,0.758596939328,3.8805359153484735
"Cc1cccc(CN2C(=O)CC[C@H]2CC[NH2+]Cc2ccccc2F)c1
",2.77882,0.768160938135,3.412300460942154
"CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1
",2.13328,0.799988825053,3.4104731886054034
"Cn1c(SCC(=O)NC2CCCC2)nnc1-c1nonc1N
",0.5982,0.7806488140189999,2.512945335208736
"C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc(N2CCCC2)c(F)c1)c1ccccc1
",1.3664,0.6500255959260001,3.27362409000156
"C#CCN1CCN(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)CC1
",0.11,0.7665529771680001,3.181299986750336
"NC(=O)c1ccc(Oc2cccc(C(=O)[O-])c2)nc1
",0.3363,0.8687412210269999,2.4376146909846046
"CC[C@@H](NC(=O)Nc1cnn(C)c1)c1ccc(Br)cc1
",3.4554,0.878529870723,2.577952108069038
"C[C@@H]1CN(C)CCN1C(=O)/C=C/c1cnn(-c2ccccc2)c1
",2.048,0.818636567449,2.8346232634736115
"O=C(CCCn1ccnn1)NCC(=O)Nc1ccc(F)cc1
",0.9523,0.808556737906,2.1124398407032405
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)C1=O
",3.0826,0.713832569226,2.5945284453391237
"N#CC1([C@H](O)c2ccccc2OC(F)(F)F)CCCCC1
",4.0926800000000005,0.879965458573,3.326493110449672
"CC(C)N(CC1CC1)C(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",0.511,0.750898922614,4.125789685353554
"CC(C)COC(=O)N1CCC[NH+](Cc2cnc3ccsc3c2)CC1
",2.1795,0.924105717514,4.041208784608374
"Cc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
",4.88742,0.329104585525,1.947231592419888
"O=C1N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)N1Cc1nc(-c2ccc(F)cc2)no1
",-0.7491,0.5677385015399999,3.7710519047185582
"C/N=C1/S[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N1C
",3.3671,0.8604614726500001,2.6755462817967395
"C[NH+](C)[C@H](CNCc1c[nH]nc1C(C)(C)C)c1ccc(Cl)cc1
",2.336,0.7593179328219999,4.085706580156929
"Cc1noc(CN2CCN(CN3C(=O)C[C@](C)(CC(C)C)C3=O)CC2)n1
",1.26442,0.712022475899,3.30853256038302
"C[C@@H](C[NH2+][C@@H](C)c1ccccc1)C(N)=O
",0.4324,0.737844517277,3.865825212580861
"CC(C)NC(=O)[C@H](C)n1c2ccccc2c2cn[nH]c(=O)c21
",1.9634,0.7797302691410001,2.9595028467694195
"Cn1nc2n(c1=O)CCN(Cc1ccc(Cl)c3cccnc13)C2
",1.7992,0.7242297446729999,2.666411800945861
"CCCC[C@@H]([NH3+])C(=O)N(C)C[C@@H]1CCC[NH+]1CC
",-0.6873,0.650564856332,5.523507910059831
"CCCc1ccccc1NC(=O)C(=O)N[C@H](CO)c1ccc(Cl)cc1
",3.0808,0.684146690826,2.512971010392704
"COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cc(C)sc1C
",3.09824,0.881752991604,2.109677750791373
"COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)cc1
",5.3944800000000015,0.33607087396,3.1023028392981638
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC[C@H]([NH+]2CCCC2)CC1
",2.71512,0.8703142110750001,3.9548541544711098
"Cc1ccc(NC(=O)C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1C
",3.52664,0.775035595246,2.687795822682613
"O=C(Cn1c([O-])c2[nH]cc(-c3ccccc3)c2nc1=O)N1CCc2ccccc2C1
",2.0501,0.573137311084,2.7990676666904455
"CC[C@H](CSC)N(C)C(=O)NCc1ccc(OC)c(Cl)c1
",3.6316,0.808120758923,2.8716535739426217
"CCOC(=O)CCNc1ccc(Cl)cc1C(F)(F)F
",3.7239,0.8174933440119999,2.0366742828910334
"C[C@H](Nc1nccc(-c2cc(C(=O)[O-])ccn2)n1)c1cn2ccsc2n1
",1.7844,0.578266542245,3.6491091757676335
"COc1c(Cl)cc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1Cl
",3.2712,0.877061304365,2.351581460318746
"CCc1ccc(CNC(=O)C(=O)Nc2ccc(C(=O)OC)cc2)s1
",2.352,0.6434697586029999,2.040999968169123
"CCOC(=O)C[C@@H](C)[C@H]1CCCN(C(=O)c2cccc(-c3ccoc3)c2)C1
",4.3881,0.678690211707,3.1452604863549567
"CSCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
",3.9976,0.509585241868,2.529900909475911
"CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
",3.4553,0.608459856259,2.5512407250650733
"CC[C@H]1CCC[NH+](CCNS(=O)(=O)c2ccccc2)C1
",0.6698,0.825219224842,4.034284496258339
"COCCN1CCN(C(=O)N[C@@H](C)c2cc(C)cc(C)c2)CC1=O
",1.86464,0.900395809773,2.771700909874413
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)Nc1ccccc1C#N
",2.0144,0.697527813314,2.2997026041667628
"C[C@H]1CN(C(=O)Cn2cc(SCC(=O)NC(C)(C)C)c3ccccc32)C[C@H](C)O1
",3.2839,0.74573666805,3.2122603126715266
"CCC[C@@H]1CN(C(=O)[C@H](C)OCCOC)CCO1
",1.0654,0.6502436991130001,3.1211085479114486
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)[C@@H]1C[C@]12CCc1ccccc12
",4.05424,0.653789334827,3.7479507696748753
"COc1ccccc1[C@@H](C)NC(=O)Cc1csc(-c2ccccc2)n1
",4.2386,0.6928140268170001,2.362017768634461
"Nc1c(NC[C@H]2CN3CCCC[C@@H]3CO2)ncnc1-n1cccn1
",0.9097,0.8736997578839999,3.5506737178922148
"COc1cc(OC)cc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc3c(c(=O)[nH]2)CCCC3)c1
",3.3639,0.442517894958,2.8044961630666574
"C=CCSCC(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc([O-])c12
",-0.0294,0.490724782396,2.9962378556547713
"COc1cc(C(=O)N[C@H](C(=O)NN)C(F)(F)F)cc(OC)c1OC
",0.363,0.396313636171,2.835254556228058
"CC(=O)Nc1cccc2c1CCN(C[C@@H](O)c1ccccc1)C2
",2.7367,0.908127526247,2.5165477389980873
"NC(=O)COc1cccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1
",1.4709,0.626087547552,2.4557404722745333
"C#CCNC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O
",-0.1011,0.603549998004,2.7464994944806023
"O=C([O-])C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",1.5799,0.629419883938,2.5687223141619846
"C#Cc1cccc(NC(=O)C(=O)N[C@H](C)CCSCC)c1
",2.2543,0.482424162791,2.9408872749059043
"CCOc1ccccc1C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1
",3.8797,0.615791310957,2.2603521505863213
"O[C@@H](c1cccc(F)c1F)[C@@H]1C[NH+]2CCN1CC2
",-0.4191,0.779464549259,5.3940751901929715
"CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)N1CC[NH+](C)CC1)c(O)c1ccccc12
",3.0914200000000003,0.440271915412,3.8648522838816297
"COC(=O)C[NH+](C)C[P@](C)(=O)OC(C)C
",-0.0355,0.5364141179159999,4.896281576755838
"CC(=O)c1cccc(C(=O)[O-])c1C
",0.56112,0.6320018688310001,2.588516220597061
"Cc1n[nH]c(NCc2ccc3c(c2)OCO3)nc1=O
",0.81412,0.862350992518,2.406643908559481
"CCn1cc(S(=O)(=O)[N-]c2c(C)ccc([N+](=O)[O-])c2C)cn1
",2.82214,0.616288052821,3.4118803324149187
"COC(C)(C)CNC(=O)c1ccc2[nH]c(=S)oc2c1
",2.64519,0.841931013427,2.7448306003292515
"C[C@@H]([NH2+][C@@H]1CCCc2sccc21)[C@H](OC1CCOCC1)c1ccccc1
",4.0143,0.8016757760109999,4.147330935997683
"Cc1ccc2c(CC(=O)NCc3ccccc3)c(Br)oc2c1
",4.36262,0.7212171386,2.0978662143296147
"COCc1nn2c(C(F)(F)F)cc(-c3cccnc3)nc2c1-c1ccc(OC)c(OC)c1
",4.6407,0.412468908599,2.5779217423959366
"CC[C@H](NC(=O)NCc1ccnc(OC2CCC2)c1)c1ccncc1
",3.3584,0.794937753807,2.821556230172924
"COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1
",3.62624,0.62169077674,2.452191863657088
"C[C@H]1C[C@H]1NC(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1
",2.1428,0.727126306127,2.7703945127593705
"CCCc1nc(N(C)Cc2ccco2)c2c(n1)c(C)nn2CC
",3.33652,0.6855306322720001,2.7542406013762
"Cc1cc(=O)oc(C)c1C(=O)N(C)CCCc1c(C)n[nH]c1C
",2.30138,0.918953963181,2.688558879673584
"COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)s1
",3.99862,0.377772569914,2.460195588549782
"Cc1cc(C)c(C[NH+]2CCN(CC(=O)Nc3nncs3)CC2)c(C)c1
",0.80256,0.841560871948,3.529078538451832
"C[NH2+]CC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(-c2ccccc2)ccc1OC
",0.8715,0.867241553664,4.3488533525302335
"CC[C@@H](C)C[C@]1(C[NH3+])CCC(C)(C)[C@@H]1O
",1.8318,0.741725738699,4.875510858275769
"Cc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)n(C)n1
",2.54242,0.694225482873,2.1667234876991297
"COc1ccccc1N1CCN(C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3Cn2cc(CO)nn2)CC1
",-0.5789,0.649657238394,5.15348909364425
"COc1cccc([C@H]2C[C@@H]2C(=O)N2[C@@H](C)CCC[C@H]2C)c1
",3.5882,0.828913538691,3.28807092760929
"NC(=O)[C@H]1CCCN(C(=O)C[S@](=O)Cc2ccc(F)c(F)c2)C1
",0.9374,0.875812257492,3.1857977740142456
"CCOc1ccc(CC(=O)Nc2cccc(Cl)c2-n2cncn2)cc1
",3.5006,0.717012980675,2.110105082330488
"C#Cc1cccc(N(C(=O)C[C@H]2c3ccccc3CCN2C(C)=O)C(C)C)c1
",3.9453,0.734800233557,3.0865632783039154
"CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1
",5.3765,0.468291316835,2.6865445918508954
"NC(=O)N1CCC([NH+]2CCC[C@H](Oc3ccc(Cl)c(Cl)c3)C2)CC1
",1.9626,0.855893934604,4.250052957583758
"C[C@@H](C[C@H]1CCC[NH2+]1)[NH2+]Cc1cccc([N+](=O)[O-])c1
",0.1626,0.582322951023,5.035370680828666
"Cn1cc([C@H]2CN(C(=O)c3sccc3C#N)CCO2)cn1
",1.5669799999999998,0.8515903127,3.2555305375053734
"COc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1OCc1ccccc1
",3.0257400000000003,0.501328856712,2.212249361653786
"COc1ccc(CCO)cc1C[NH+]1CCCC1
",0.4087,0.792936712515,3.6541268644151232
"Cc1cc2c(cc1C)O[C@H](C(=O)[O-])C2
",0.35684,0.657861485928,3.2658281910244518
"Cc1nc(CN2C[C@H]3C[NH2+]C[C@@H]3C2)no1
",-0.99698,0.712992130912,4.641735275688483
"CNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)c2cccc(N(C)C)c2)C1
",3.9566,0.687935879287,2.87476705435428
"CC(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccccn4)[nH]n3)C2)c1
",3.1652,0.611403781823,2.8103787710645403
"O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1
",2.0889,0.622822614741,3.136216974946437
"O=C(CN1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1)N1CCCC1
",1.0499,0.896023390262,2.3685813113260075
"CCCCS[C@@H]1CCC[C@@](CO)([NH2+]C(C)C)C1
",2.1652,0.6906909839319999,4.617478008179075
"CC(C)NC(=O)[C@@H](C)N1CCN(C(=O)c2ccccc2)CC1
",1.3575,0.923454058586,2.207788344877869
"Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)c(Cl)c1
",4.94304,0.526943754079,2.1090424453545045
"Cc1cc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c2ccccc2n1
",4.00132,0.441443396533,2.198637448993752
"O=C1CC[C@]2(C(=O)NC[C@H]3CCCO3)SCCN12
",0.3471,0.821705068679,3.6632708911067127
"Cc1ccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1
",4.51032,0.620464101576,2.1736289398999933
"COCc1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C#N)cc1
",4.68548,0.695437073654,2.098185851561258
"Fc1ccc([C@H](Br)Cc2ccc3ccccc3n2)c(F)c1
",5.1917,0.571272498634,2.6238136144284514
"O=C(c1sccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
",3.803,0.64544589539,2.410363588618708
"Cn1cc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cn1
",-0.2886,0.7913487505050001,4.2875758786555656
"O[C@@H](Cc1nccs1)c1cnccn1
",1.2092,0.831419850115,3.126824181939828
"CO[C@@]1(C)C[C@H](NC(=O)C(=O)Nc2nnc(C(C)(C)C)s2)C1(C)C
",2.0939,0.814262807498,3.877493002832628
"Cc1[nH]cnc1C[NH+]1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnn(C)c1)C2
",-0.22888000000000006,0.8445751134020001,5.401335265072683
"O=c1[nH]c(NCc2ccc(C(F)(F)F)cc2)nc2c1CCCC2
",3.2796,0.895860812792,2.45216864871348
"CC(C)(C)n1nnnc1[C@H](c1ccncc1)N1CC[NH+](C2CCCCC2)CC1
",1.4457,0.87308203994,4.1274200172914215
"CCC([NH3+])(CC)c1nc([C@H]2COc3ccccc3C2)no1
",2.0455,0.938166373375,3.7553051528899895
"Cc1cc(C)nc(SCC(=O)Nc2cc(N)ccc2C)n1
",2.71486,0.512996584444,2.0571770421828326
"CC[C@@H](O)[C@@H]1CCCC[NH+]1Cc1coc2ccccc12
",2.1411,0.8994172087360001,4.537785332455619
"COc1ccc(-c2ccc(C(=O)NCc3n[nH]c(=S)n3C)c(F)c2)c(F)c1
",3.3614900000000003,0.643198991894,2.3706453464534056
"CC(=O)c1cc(F)ccc1OCCc1ccncc1
",3.0448,0.765838313883,1.8991976614732344
"Cc1ccsc1CNC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
",2.75672,0.829286732693,2.6792860246934715
"Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C2CCCC2)C2CC2)no1
",2.97682,0.8091553269580001,2.9839790436809057
"CCOCC(=O)N1CC[C@H](n2c(-c3ccco3)nc3cccnc32)C1
",2.5012,0.7125301616040001,2.984525434598636
"CC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)ccn1
",3.15872,0.531995743384,2.6930527520620764
"O=C([O-])c1ccc2c(c1)S(=O)(=O)N(CC1CCCC1)C2=O
",0.3848,0.8221333043119999,2.9485064851536538
"Fc1ccc(CNc2nc3ccc(Br)cn3n2)c(F)c1
",3.3821,0.780050206434,2.417918224541236
"C[C@H](NC(=O)NCCNS(C)(=O)=O)c1nc2ccccc2[nH]1
",0.4723,0.589657221744,2.719240299480642
"COc1ccc(OC)c(CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
",3.5376,0.564478177602,2.0103684307467784
"CCOc1ccc(S(=O)(=O)N2CCCSC[C@H]2C[NH+]2CCCCC2)cc1C
",1.95872,0.778930118131,3.9468749868033335
"COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc(F)cc5)no4)ccc3c2=O)cc1
",3.5437,0.456788472477,2.259496692228714
"O[C@]1(C(F)(F)F)c2cccc3c2N(CCC3)[C@@H]1CCc1ccccc1
",4.2041,0.863702576763,3.4778537968827408
"COc1ccc(C)cc1NC(=O)NNC(=O)C1CCC(C(C)(C)C)CC1
",4.00882,0.686545948359,2.231580085346652
"CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1
",3.3241,0.786670186902,2.459627258622513
"C[C@H]1CC[C@H](NC(=O)c2ccc(C[NH3+])o2)[C@H](C)C1
",1.5759999999999998,0.863581232572,3.864645260138325
"COc1ccc2cc(/C=C/C(=O)N[C@H](C)c3cccs3)ccc2c1
",4.8005,0.649342966444,2.56296329965854
"Cc1ccc(N2CCC(NC(=O)[C@H]3COc4ccc(F)cc4C3)CC2)[nH+]c1
",2.28452,0.903625726505,3.6462071392662563
"C[C@H]1c2ccsc2CC[NH+]1Cc1cnc(N)s1
",1.489,0.8731339732250001,4.841240752425708
"Cc1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1
",2.8235200000000003,0.785396057984,2.7412390278546948
"CC1(C)C(NS(=O)(=O)c2cc(C[NH3+])n(C3CC3)c2)C1(C)C
",1.2778,0.868670008871,3.5391513127398615
"CCC[C@H]1CCC[NH+](Cc2cnc(-c3ccccn3)s2)C1
",2.8001,0.91455468282,4.332955928455921
"Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)c1ccc2c(c1)OCO2
",2.0691200000000003,0.805183736475,2.909052573969284
"CCc1ccc(S(=O)(=O)NC)s1
",1.2186,0.8158512412710001,2.2833954075616845
"C[C@H]1CC[NH2+][C@H]([C@H](O)c2c[nH+]cn2C2CC2)C1
",0.0324,0.7871415301899999,5.917433300602349
"C[C@@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccc(-n2ccnc2)cc1
",2.8652,0.721343706136,2.7689971133197044
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1N(C)Cc1cscn1
",2.48122,0.917931067208,3.9680115935835234
"C[C@H](O)[C@@H](C)SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1
",3.3799,0.695186163829,2.7185109954588125
"C[C@@H]1C[C@H](NC(=O)c2cc3ccccc3c(=O)[nH]2)CN1c1ccccc1
",2.9253,0.758849790326,2.9634392267678087
"CCOc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)cc1OC
",3.74474,0.588171977818,2.9366336983628307
"Cc1cccnc1NC(=O)CN1CCCCCC1=O
",1.73112,0.90788747305,2.0440130460886192
"COc1ccc(OC)c2nc(Cl)c(CCN3C(=O)c4ccccc4C3=O)cc12
",3.7441,0.471038725787,2.280100826064805
"CCOC(=O)C1=C(C)C(c2nc(NC[C@H]3CCCO3)sc2C)=N[C@@H]1C
",3.11322,0.776230470383,3.7092883580961744
"C[C@H]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]1O
",2.5198,0.911402105448,2.7237286109744208
"O=C(NC1CC1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2
",1.771,0.7859356839749999,4.866194239231769
"O=C([O-])c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)[O-])cc3)cc2)cc1
",1.9148,0.621770507725,2.9126099932962752
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",3.85356,0.863167136117,3.706485980398892
"Cc1noc(C)c1CN(C)C(=O)Nc1ccc(N2CCOCC2)c(F)c1
",2.9310400000000003,0.8974533956090001,2.3387690047429017
"Cc1ccc2c(c1)C1=Nc3ncnn3[C@H](c3cccnc3)[C@H]1[C@@H](c1ccc(F)cc1)O2
",4.59432,0.462429924852,3.628950758374336
"C#CCOc1ccc2ccccc2c1CN(C)[C@H](C)CC#N
",3.58578,0.744549942684,2.99569069609619
"C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCC(=O)c2ccc(F)cc2)C1=O
",2.7739,0.353784108957,2.6532918343632392
"O=C(NCCCc1cccc(Br)c1)C1CCOCC1
",2.9245,0.837756805634,1.9601759365315117
"CCCN[C@]1(C#N)CCC[C@@H]1CCO[C@@H]1CCOC1
",2.24408,0.769410044633,4.148250889559038
"O=C(N/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12)c1ccncc1
",5.4564,0.296499861508,2.222304576404033
"CCCOc1ccc(NC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1Cl
",3.297,0.8567559371019999,2.9307845663867376
"CCc1nnc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)s1
",2.0976,0.642093782402,2.2661162415937603
"COCc1nc(C)c(C(=O)Nc2ncccc2[O-])s1
",1.31882,0.921132937146,2.911006853539032
"COCCC1(C(=O)N[C@H](C)c2ccc(Cl)s2)CCCC1
",4.1756,0.821665019837,3.038324360816291
"Fc1cccc(OCC2(CS)CCCCCC2)c1
",4.4749,0.598534235215,2.4425538875303765
"Cc1cc(N2c3ccccc3C[C@@H]2C)c([C@H](C)O)cc1F
",4.27012,0.85409296007,3.1053913524312784
"C[NH+](C)Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1
",1.4427,0.840075070272,2.536613431628444
"Cc1ccnc(NNC(=O)[C@@H]2CCOC2)c1
",0.8696200000000001,0.7548453781159999,2.897729138240935
"CCc1cccc2c(CC(=O)N3CC[C@@H](C)[C@@H](O)C3)c[nH]c12
",2.5021,0.913734821563,3.1428475758804826
"CC1(C)CCC[C@H]1NC(=O)c1ccccc1C#CCO
",2.3389,0.812082266699,3.0139576025745334
"N#Cc1cccc(C(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
",3.02058,0.7906325055410001,1.9439646977151064
"Cc1cc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc(=O)[nH]1
",2.82792,0.65669928063,2.37231339934746
"CCn1cc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)c2cc(OC)ccc21
",4.1322199999999984,0.56933078623,2.8212176411428
"CCOCCN(C)S(=O)(=O)C1CCOCC1
",0.4635,0.657044400203,2.6683593145091717
"COCc1ccccc1NC(=O)NCc1cc[nH+]c(N2CCCCC2)c1
",2.9591,0.829119784273,2.9860851574798537
"Cc1cc(CS[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)no1
",4.03592,0.867243530672,2.687715126364792
"Cc1cccc2sc(NC(=O)[C@H]3CCCO3)nc12
",2.72222,0.9006029105869999,2.596913467325475
"CSCC(=O)OCCc1scnc1C
",1.90022,0.730012126682,2.6436356152779372
"CN(Cc1ncnn1C)C(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",2.5214,0.941598601525,3.5684428356085487
"CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N[C@@H]1CCCC[C@@H]1C
",2.9276,0.822996881241,3.6028111177744364
"O=CN1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1
",1.0793,0.761761007981,2.030892595204655
"COC1CC[NH+](CCNC(=O)N[C@H]2CCCC[C@@H]2OC2CCCC2)CC1
",1.2497,0.641189305644,4.361343736889267
"NC(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2CC=CCC2)cc1Cl
",1.8499,0.581558290403,2.784287315047038
"O=C(OCc1cc(-c2ccccc2)on1)c1cccc(F)c1
",3.8377,0.66505405621,1.8947252802636816
"C[C@@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)c(F)c1
",0.6576,0.774499376838,2.474147487374715
"C[C@H]1CN(C(=O)c2ccccc2C#CCO)C[C@@H]1C
",1.7584,0.784567762898,3.1642092875050087
"Cc1c(C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)oc2ccccc12
",1.16562,0.868280002989,3.697502254737621
"CC[C@@H]1CC[C@@](Cc2ccc(O)cc2)(C(=O)[O-])C1
",1.8811,0.888898838108,3.4866830094499086
"C[NH+](C)CCn1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
",2.3175,0.7650923644740001,3.2135298079918666
"Cc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)oc2c1
",4.96372,0.385416778403,1.996076775431893
"OC[C@@H]([NH2+]Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
",3.4438,0.846745258759,3.4284817783987083
"CC[C@]1(C(=O)[O-])CCN(Cc2[nH+]c(C)ccc2[O-])C1
",-0.7652800000000001,0.7469626256990001,4.981830120952752
"C[C@@H]1Cc2cc([C@@H]([NH3+])CC(F)(F)F)ccc2O1
",2.2454,0.8553134291429999,3.889313068308584
"Cc1cc(C)cc(C[S@@](=O)Cc2cc(C)ccc2C)c1
",4.36918,0.780999007948,2.7435483768003066
"CCN(C(=O)[C@H]1C[C@@H]1c1cccc(F)c1)[C@H](C)Cc1ccc(OC)cc1
",4.4175,0.704333152725,3.104918033831357
"COc1ccc2c(c1)[C@H](O)[C@H](N1CC[NH+](C)[C@@H](C)C1)C2
",-0.1279,0.8156095467030001,4.586997889307244
"Cc1ccc(C)c(NC(=O)N2CCN(c3cc(C)[nH+]c(C)n3)CC2)c1
",2.48348,0.91262828875,2.901381346066753
"CC[C@H]1SC[C@H](C(=O)[O-])N1C(=O)Cc1ccc(F)c(F)c1
",0.9373,0.8419045163519999,3.624881956926601
"O=C(NCc1ccnc(OC2CCC2)c1)N1CCC[C@@H]1c1ccc(F)cc1
",4.1987,0.825463475554,2.7278290327573806
"Cc1ccc([C@](C)(O)[C@@H]2CCO[C@]3(CCOC3)C2)cc1F
",2.92732,0.903190379907,4.345482429018146
"CCCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C2)c1
",1.8922,0.8986843872,2.4033348003767308
"CCc1n[nH]c(SCCCOc2ccc(C#N)cc2)n1
",2.79998,0.62215484319,2.5167868829245936
"COc1cccc(OCCNC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
",1.3654,0.5926173794699999,2.7916061124226945
"CC1CC[NH+](C[C@H]2CCCN(C(=O)CCc3cccc([N+](=O)[O-])c3)C2)CC1
",2.0808,0.6149133305160001,3.75053832346667
"O=C(NCc1ccc(N2CCSCC2)cc1)Nc1cc(F)ccc1F
",3.8397,0.840289282704,2.1174320054074123
"CCCC1CCC(NC(=O)C(=O)Nc2ccc(-c3nc(C)n[nH]3)cc2)CC1
",3.19372,0.694353275878,2.5191924953045555
"Cc1cc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+]2CCCCCC2)no1
",0.5764199999999999,0.6802514193320001,4.118362299490648
"COc1ccc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)cc1
",0.0225,0.876365604111,3.142464943725217
"C[C@@H]([NH2+]C1CCCC1)C(=O)OC(C)(C)C
",1.2226,0.7265181672959999,4.0112577281848125
"C[C@H]1CN(c2snc(Cl)c2C#N)C[C@H](C)O1
",2.28178,0.776018005765,3.7899807021629695
"COc1ccc(OC)c(N2C(=O)NC(=O)[C@@H](/C=N/C3CC[NH+](Cc4ccccc4)CC3)C2=O)c1
",1.2211,0.478770320314,3.9780552973629932
"COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)[O-])S2)cc1OC
",2.6463,0.633883587432,3.5309050181616235
"O=C(CCc1ccccc1)NCCC1CCCCC1
",3.7058,0.8056726137350001,1.68110553693111
"COc1ccccc1-c1nnc2ccc(Oc3cccc(Cl)c3)nn12
",4.2456,0.527110327391,2.192603396345241
"CC(=O)c1sc([N-]S(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1
",3.1403,0.641722519644,3.2532390037603967
"CCC[NH+]1CCC(O)([C@@]2(C[NH3+])CCC[C@@H](CC)C2)CC1
",0.6347,0.694021393001,5.545667752475805
"CCOC(=O)N1CCC(NC(=O)c2nn(C)c(=O)c3ccccc23)CC1
",1.2842,0.902400520533,2.15715867808326
"O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
",2.7495,0.6638763547550001,2.0048627746381804
"C[C@@H](CCC1CCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cn1
",2.8733,0.7960551763339999,2.8046446917113848
"C[NH+](C)C[C@@H]1CSCCCN1C(=O)c1ccccn1
",0.1738,0.879679409571,3.825069963161825
"C[C@H]1C[C@@H]([NH3+])CN(c2[nH+]c3ccccc3n2C)C1
",0.4491,0.7964451353059999,4.976804131621853
"N#Cc1ccccc1C[NH+]1CC[C@@H](CNC(=O)c2ccnc(N)c2)C1
",0.37028,0.751192152526,4.09314220425002
"COc1ccc(C(=O)C2=CN(c3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1OC
",5.3723,0.43416905847,2.6227493411955205
"COC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C#N)c2)c1
",2.73898,0.803619442616,3.0232852739585088
"Cc1nc(C)c(CNC(=O)NCc2cc(=O)[nH]c3ccccc23)s1
",2.6008400000000003,0.6791000622869999,2.364745473673276
"CS(=O)(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1
",2.1599,0.7832511478829999,1.7907561191276802
"CCSCC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)oc(=O)n2C
",1.7179,0.615213815014,3.0256687420422437
"Cc1c(NCC(=O)N2C[C@@H](C)O[C@H](C)C2)cccc1OCC(F)(F)F
",2.98382,0.8683774418889999,3.1625831544762644
"C[NH+](Cc1ncccc1C(=O)[O-])C[C@@H]1CCN(c2ccccc2)C1
",-0.0137,0.834828573026,4.086110394136975
"C[C@H](OC(=O)c1ccc(N(C)C)cc1)C(=O)NC1CCCC1
",2.3567,0.849226587108,2.322779517639532
"Cc1csc([C@H](C)NCc2ccccc2Br)n1
",4.06482,0.886816846186,2.625933114298377
"O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)O[C@@H]1C[C@H]2CC[C@@H]1C2
",3.4383,0.7755013267409999,4.403688542695597
"CCN(C(=O)Nc1cc(-c2ncco2)ccc1C)[C@H]1CCS(=O)(=O)C1
",2.69092,0.89758664235,3.043830570832265
"Cc1ccc(C)c(/C=C2\CCC[C@@H]([NH3+])C2)c1
",2.87134,0.741636113141,3.646390007806152
"Cc1ccc(C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)o1
",1.36296,0.707147402806,3.7309646612206793
"O=c1scc(-c2cccc(F)c2)n1Cc1ncn(-c2ccccc2)n1
",3.3449,0.555493024994,2.529019413205093
"C[C@H](NC(=O)C[NH+]1CCC(C(=O)N2CCCC2)CC1)C(=O)N(C)C
",-1.5034,0.677876504523,3.923375735049236
"CCOC(=O)[C@@]1(CC)C[C@H](CSc2nc3ccccc3[nH]2)OC1=O
",2.93,0.486644934397,3.5146368942353416
"C[C@@H]([NH2+][C@H](C)c1ccccc1N(C)C)c1ccc(NC(=O)NC2CC2)cc1
",3.4221,0.687766423135,3.55866369914217
"Cc1c(CCl)cnn1C(C)C
",2.51122,0.626458230873,2.7601377368277333
"Nc1cccc(NC(=O)Nc2cc(Cl)ccc2F)c1
",3.7053,0.7132960730760001,1.7608016285753152
"Cc1nc(CNC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)sc1C
",3.22654,0.8812816313420001,3.149253183828103
"CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)c(C)c2)CC1
",2.52992,0.716177004314,3.4567975437525256
"COc1ccc([C@H](C)NC(=O)c2cnc(N3CCCC3)nc2C)cc1
",2.88482,0.8991693929250001,2.491068066575957
"C[NH+](C)C[C@H](O)CNC(=O)C(=O)Nc1ccc(Br)cc1
",-0.9908,0.543477852631,3.4561778406697705
"COc1ccccc1CN1C[C@H]2CCC[NH+]2C[C@@H]1C(C)C
",1.5827,0.914390425574,4.430570531501656
"CCOC(=O)c1c(NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)sc(C)c1C
",3.68434,0.70644339561,2.8023328001328918
"Cc1ccn2/c(=N/C(=O)c3n[nH]c4c3CCC4)[nH]nc2c1
",0.92372,0.7054199568449999,3.3692880088306563
"CCCn1c[nH+]cc1[C@@H]1OCCC[C@@H]1CCl
",2.4187,0.746954775773,4.771962520344788
"CCC(C)(C)[NH+](C)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1
",0.38208,0.788708005443,4.315336341175255
"COc1cccc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)n1
",3.16,0.6973822506899999,2.2364541020522393
"O=C(Cc1ccccc1Cl)N1CCC[C@@H](COc2cccc(C(=O)N3CCCC3)c2)C1
",4.4361,0.6382575609660001,2.5752513899063723
"CC[C@H](C)N1C(N)=[NH+]C[C@@H]1c1ccc(C)cc1C
",0.8539399999999999,0.843355542094,4.072674054975812
"OC(c1ncc[nH]1)(c1ncc[nH]1)[C@@H]1C[NH+]2CCC1CC2
",-0.7066,0.6232127712309999,5.789112181189912
"Cc1c(Cl)ccc2sc(NC(=O)c3ccn(C)n3)nc12
",3.24392,0.777751940623,2.328939421765064
"COc1ccc(/C=C\C(=O)NC[C@H]2COc3ccccc3O2)cc1OC
",2.6732,0.8040740960780001,2.5933565603830178
"COc1ccc(C)cc1NC(=O)C(=O)NC1CC[NH+](CCN(C)C)CC1
",-0.33278,0.626795915511,3.329792951002121
"COc1ccc(N[C@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)cc1
",4.11602,0.459905652059,2.5521213404496894
"CCn1c(SC[C@@H](O)c2ccccc2)nnc1-c1ccccc1OC
",3.7993,0.633536548924,2.517521614788309
"COc1ccc(S(=O)(=O)N2CCN(N)CC2)cc1
",-0.1248,0.799664799332,2.013469887530377
"C[C@H]1CN(CC(=O)NNC(=O)c2ccccc2)CC[C@@H]1[NH3+]
",-0.6001,0.676867343812,3.2873956054547
"O=C(Cc1cccc(C(F)(F)F)c1)N1CC[C@@](O)(C(F)(F)F)C1
",2.7736,0.835821719272,2.9683215324177836
"C[C@H]1CCC[C@@H](CCN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)C1
",2.0538,0.84291965509,3.7580246818717935
"CCc1cc(C(=O)N(C)c2ccccc2S(C)(=O)=O)sc1C
",3.29902,0.8450830543119999,2.4600135788295208
"CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@@H](C)CCC[C@H]1C
",4.9258,0.507448856591,3.3948561676862563
"Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(Br)cc1
",4.39532,0.5767220530330001,1.7791754107760536
"Cc1cc(S(=O)(=O)NC[C@@]2(C)CCCO2)ccc1Br
",2.60492,0.907535331409,3.0301162156273085
"CC[NH2+][C@H](C)c1ccc(OC[C@@H]2CN(CC)CCO2)cc1
",1.4304,0.8348363034649999,3.706219973120934
"Cn1c(NNC(=O)c2cccc(F)c2)nc2ccccc2c1=O
",1.8295,0.7284331883480001,2.051362968240104
"CC[NH2+][C@H](C)C(C)(C)C[NH+]1CC[C@H](COC)C1
",-0.4644,0.647551041094,5.924278743746164
"CC[C@H]1CCCC[NH+]1C[C@H](N)c1ccccc1C
",1.84222,0.8410283869130001,4.536620662853258
"O=C(Nc1ccc(Oc2cccnc2)nc1)N[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2
",2.7974,0.762368984112,4.3062090870225385
"Cc1cc(CO)ccc1SC[C@H](O)CO
",0.93262,0.665941335857,2.761035814488753
"C[C@@]1(c2cccnc2)NC(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
",2.6104,0.5107235153540001,2.795661999403693
"C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)s1
",1.2125,0.771986907065,3.3724624560543863
"CN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1[NH2+]CCO
",0.7202,0.8066487018549999,4.297571585806041
"COc1ncnc2c1nc(N)n2[C@@H](C)c1ccc(Br)cc1
",2.7889,0.7826527608689999,3.019458816514501
"CC(C)c1nc([C@@H](C)NC(=O)CCc2ccccc2F)cs1
",4.2156,0.831349210922,2.671157827853909
"CC(C)[C@@H](NC(=O)N1CCCSCC1)c1ccccn1
",2.9272,0.923510111068,2.9502156274444005
"CC(C)Cc1ccc([C@@H](C)C(=O)N/N=C/c2ccc(O)cc2O)cc1
",3.5501,0.542209636885,2.7904907619454993
"CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
",4.7198,0.621364104239,3.0304621591371386
"Cc1cccc2c1=[NH+]C(=O)[C@@H](CN(C[C@@H]1CCCO1)C(=O)c1ccccc1F)C=2
",0.09262,0.8020400126980001,4.03560222879757
"C1=N\c2ccccc2/N=C\c2cc3ccccc3cc2/1
",4.6544,0.417751709469,2.660648103083746
"CC(=O)N1CCC[C@@H]1[C@H]1CCC[NH+]1Cc1nc2ccccc2s1
",1.8545,0.938747797675,4.3853342041351695
"Cc1ccc(C(=O)C(=O)N(C)[C@@H]2CCc3ccccc3C2)cc1
",3.19362,0.63537331742,2.595560477029286
"C/C(=N/NC(=S)Nc1c(C)cccc1C)c1ccc2c(c1)OCCO2
",3.78524,0.483485187866,2.287334009741105
"COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",2.3828,0.759370812136,2.899734285697985
"CCc1onc(C)c1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
",2.72312,0.633698004318,2.4511208513272957
"Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1Sc1ccccc1
",4.1413400000000005,0.470467707082,2.4342342449397822
"Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3c(C)noc3C)CC2)c1
",5.06756,0.390989251899,2.6395628061252
"O=C(CCCn1c(=O)oc2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
",1.7885,0.445139016812,2.5834064074083454
"Cc1ccccc1OCC(=O)NCc1ccc(Cn2ccnc2)cc1
",2.93502,0.715663081209,1.9354404880206888
"CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2Cc2cccnc2)cc1
",4.103,0.47590859839,3.0562493272355926
"C[C@H]1C[C@@H](C)C[C@@H]([NH3+])[C@H]1Sc1cccc(F)c1
",2.9629,0.8547881280230001,4.29482406738601
"Cc1ccc2nc(S[C@H](C)c3nc(C(C)(C)C)no3)n(C)c(=O)c2c1
",3.77572,0.508365514754,2.990015166824508
"CCN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2Oc2ccccc21
",4.7017,0.684018670529,2.2081679736723405
"CCNC(=O)CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1
",1.4672,0.615072995764,1.981302807140889
"CC(C)Oc1ccc2c(c1)[C@H](Br)[C@H](C)[C@H]2C
",4.663,0.685223660511,3.630803275505474
"CSc1ccc(NC(=O)c2ccccc2Br)cc1
",4.4233,0.811166756411,1.661231715584675
"Cn1ncc2cc(NC(=O)c3cccc(C[NH+]4CC=CCC4)c3)ccc21
",2.1704,0.713229422315,3.757714544188688
"CC(C)(C)OC(=O)NC1CCN(C(=O)c2cccc3c2OCCO3)CC1
",2.5871,0.8727771548450001,2.285660469442586
"Cc1ccc([C@@H]2COCCN2Cc2ccn(C)c2)o1
",2.50002,0.84820948705,3.2442644619963237
"CC(C)(C)Oc1cc(CNC(=O)c2ccc(-c3ccccc3)[nH]c2=O)ccn1
",3.5442,0.695373286927,2.3390679146723983
"COC(=O)C[C@@H]1CN(C[C@H]2CC=CCC2)CCO1
",1.6066,0.568327870283,3.3125105360771268
"Cc1n[nH]c2ncc(NC(=O)N(Cc3ccc([C@@H]4C[C@@H]4C)o3)C3CC3)cc12
",4.17922,0.6821947744600001,3.554889601976177
"C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[NH+](C)C1
",-1.2169,0.638962140892,4.869235206221503
"CC(=O)N[C@@H](CC(=O)N(C)CCS(C)(=O)=O)c1ccc(Cl)cc1
",1.4103,0.8047383359289999,2.7281702083320307
"COc1cccc(/C=C/C(=O)N[C@@H]2C[C@H]2C)c1
",2.233,0.8089508004029999,2.731472770863199
"C[C@@H](NC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1)c1nncn1C
",1.9531,0.883344116905,3.48321018328693
"Cc1ccc(C(N)=O)c(OCc2nc(C)no2)c1
",1.36434,0.8898646784450001,2.1371880413765307
"CCCOCc1cccc(C(N)=[NH2+])c1
",0.0776,0.405748996632,2.6822379821418423
"COc1ccc2c(c1)C(=O)/C(=C\c1cnc(-c3ccsc3)s1)CO2
",4.5389,0.61895108321,2.778570825968041
"O=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1cccc2cnccc12
",3.9738,0.368363198524,2.0650270279251988
"Cc1cnc2n(c1=O)C[C@H](C(=O)N(CCO)C(C)C)CS2
",0.50292,0.8362993211509999,3.5196025617968734
"Cc1[nH]c(=O)c(C(=O)OCC(=O)N2CCCC2)cc1-c1ccccc1
",2.12952,0.868126345973,2.1142278342264795
"Fc1ccc(COc2ccc(Cl)cc2C[NH2+]C[C@H]2CCCO2)cc1
",3.3005,0.81672795254,3.2584112595247623
"Nc1ccc(SCC(=O)NNC(=O)c2cccs2)cc1F
",2.0227,0.458320589971,2.2571161106538127
"CCc1nc(CN2CCN(Cc3c[nH]nc3C(C)(C)C)CC2)cs1
",3.0439,0.892801993013,2.851604749691376
"Cc1ccccc1[C@@H](O)CNC(=O)c1cc(C(C)C)no1
",2.56982,0.884338356479,2.7377236144284516
"Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1
",2.43962,0.880247715153,2.1421241625745107
"O=C(C[NH+]1CCC(O)CC1)Nc1cc(-c2ccc3c(c2)CCCC3)nn1-c1ccccc1
",2.3962,0.581217006137,3.2665034772568213
"COc1cc(OC)c2c(c1)OCCC2=O
",1.669,0.747244348968,2.187406745177544
"CSc1nc(C)c(CCC(=O)N[C@@H](C)c2ccccc2C)c(C)n1
",3.93376,0.61609252299,2.6702547560282586
"CC[C@@H](C)C(=O)Nc1cccc(C[NH2+][C@H]2CCOc3c(F)cccc32)c1
",3.3975,0.815997916003,3.7879772142937966
"Cc1ccccc1[C@H]1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1
",3.91362,0.674398800655,2.9598498185477315
"CCc1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1
",1.7225,0.838742399255,2.5611665282319738
"Cc1[nH]c2cc(-c3ccoc3C)nn2c(=O)c1C
",2.20786,0.714293083932,3.1195781952226835
"COC(=O)Cc1ccc([C@@H](N)C(F)(F)F)cc1
",1.9642,0.835142096876,2.5441450373753014
"CC/[NH+]=C(/NCc1nnc2n1CCCCC2)N[C@@H]1C[C@@H]1C
",-0.4514,0.538973905532,4.195178434659395
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)NN3CCOCC3)C2)cc1
",1.21062,0.915312184253,2.604088383270581
"CCC1(CNC(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)CC1
",3.7698,0.834136421003,2.6479826855633366
"CCC[C@@H]1CCC(=O)[C@H]([C@@H]2CCC[NH2+]2)C1
",1.4977,0.759502499522,4.799564663147105
"CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(OC)nn1
",1.2637,0.836747959594,2.125345473673276
"C[NH+](C)[C@@H]1CC[C@H](NCc2ccc(Cl)s2)C1
",1.5567,0.8468171576800001,4.33855021265248
"C[NH+](C)CCC1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
",-0.8057,0.773510028235,3.841472852324783
"CN(C)c1ccc(NC(=O)C(=O)N2CCC[C@@H](Nc3ccccc3)C2)cn1
",2.1892,0.8127473672,2.737573488301836
"CC[NH+](CC(C)C)[C@@H]1CC[C@](NC)(C(=O)[O-])C1
",-1.1922,0.648976471527,5.566937339063889
"O=C(Nc1ccccc1N1CCCCC1)c1ccc(-n2cncn2)cc1
",3.5099,0.766534959318,1.984183735217908
"COc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)cc1OC(F)F
",1.6246,0.851363160742,5.017239572891102
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)C1
",1.829,0.732060511344,3.661006005154999
"[NH3+]CC1CCN(S(=O)(=O)C(F)F)CC1
",-0.5073,0.736340578412,3.4379138497254034
"Cc1ccncc1C(=O)NCc1cccnc1Oc1ccc(F)cc1F
",3.78552,0.7336869396760001,2.2134829198170887
"CCCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc1ccc(Cl)cc1
",3.52904,0.75371792456,2.1592813365110906
"COc1cccc(C[C@@H](O)c2cccc(C3CC3)c2)c1
",3.8487,0.8639986524709999,2.3174123885780027
"CCOC(=O)c1cccc(NCc2ccc(C)cc2C)n1
",3.4872400000000003,0.8349984862909999,2.000971651722912
"C[C@@H](C1CC1)n1c(N)nc2c[nH+]ccc21
",1.4036,0.810114424541,4.541284541371627
"Cc1ccsc1/C=N\NC(=O)COc1ccc(C(C)C)cc1
",3.70902,0.633972519576,2.1724595854745985
"CCOP(=O)(OCC)[C@@H](c1ccccc1)n1ncc(C#N)c1N
",3.14998,0.769463139876,3.3362144785085768
"COC(=O)N/N=C/c1ccccc1OCc1ccccc1Cl
",3.6089,0.659303480234,1.9795475330109331
"C[C@H](C(=O)[O-])N1C(=O)C[C@]2(CSc3[nH]c(=O)sc3[C@@H]2c2ccccc2O)C1=O
",0.2633,0.698976617352,4.860149724453706
"CC12C[C@@H](CO)C(C)(c3ccccc31)c1ccccc12
",3.6242,0.8122339212630001,3.9444061906594783
"CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
",2.9311,0.525101426659,4.1404280899325325
"COc1ccc2c(c1)oc(=O)n2C[NH+]1CCC[C@H](C)C1
",0.8754,0.919621894932,4.258633484112589
"C[NH+](C)C[C@@H](O)Cn1cc(NC(=O)Nc2ccc(C#N)c(Cl)c2)cn1
",0.55758,0.612670867701,3.6579623338518537
"CC(C)(C)[NH+](CC(N)=O)Cc1nc(-c2cccc(Br)c2)c[nH]1
",1.5079,0.7575899949089999,4.158501043490732
"O=C(NCCNC(=O)c1ccccc1Cl)c1cnn(-c2ccc(Br)cc2)c1
",3.448,0.556371089271,2.0584824053944644
"C=CCn1/c(=N\C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(C)c(C)cc21
",3.57914,0.58470570267,2.5230389132940316
"N#Cc1ccc(-c2cn3cccnc3n2)cc1
",2.26798,0.633017630938,2.2590878126097884
"COc1ccc([C@H](CNC(=O)c2cc3cc(Br)ccc3[nH]2)[NH+]2CCCC2)cc1
",3.0888,0.541924606169,3.758332837804243
"Cc1ccc2ncc(C[NH+]3CCC(CN4C[C@H](C)O[C@@H](C)C4)CC3)n2c1
",1.54682,0.909859666561,4.443720457537039
"O=C(Nc1ccnn1Cc1ccsc1)c1ccc(Cl)c([N+](=O)[O-])c1
",3.8068,0.534808816269,2.332860632044317
"CCC(CC)[C@H](NC(=O)[C@@](C)([NH3+])CC)c1ccccc1
",2.6907,0.787359396356,3.603678558336612
"Nc1cncnc1NCc1ccccc1C(F)(F)F
",2.6897,0.894090852444,2.2946649086914253
"CCN(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
",3.412,0.6717473072169999,2.284348026615349
"O=C(c1cccc(Br)c1)N1CCN(C(=O)N2CCCCC2)CC1
",2.8128,0.74732953801,1.945899912833973
"O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1c3ccccc3C2([N+](=O)[O-])c2ccccc21
",3.3798,0.341927278059,4.092949036135448
"O=C(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1Br)OCCO2
",3.3595,0.465203830324,2.1587072281544994
"Oc1ccc(Cl)cc1CN(CC(F)F)C1CC1
",3.2751,0.86460492499,2.4482030366900553
"CC(C)Oc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NC2CCCC2)cc1
",4.902,0.545636052443,2.9942303964906696
"Cc1cccc(CNC(=O)CCn2cnc3c(-c4ccc(F)cc4)noc3c2=O)c1
",3.20552,0.523095064514,2.351370991593289
"COc1cc[nH+]c(N2CC[NH+](C[C@H]3C[C@H]3c3ccccc3)CC2)c1
",1.0179,0.902183190218,4.938087585714535
"CN([C@@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc(Br)cc1Cl
",4.8995,0.49069415121,2.9822165587449057
"CCC1CCC(N(C)c2cc(C)c(F)cc2[C@H](C)[NH3+])CC1
",3.84202,0.86982818003,3.4904187561288555
"CC(C)Cc1cc(C(=O)N[C@@H](Cc2ccco2)C(=O)[O-])on1
",0.5571,0.815689561705,3.3680801481565563
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N(C)CC(C)C
",3.33134,0.665798006974,2.3721782214269407
"Cc1csc([C@@H](C#N)C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n1
",2.9985,0.7791944321850001,2.9839607175454894
"COCCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(Br)cc1)C3=O
",4.2537,0.503238559369,2.68273424586169
"COc1ccc(CNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1
",2.7402,0.719589364411,1.87529002274219
"CC(C)N(C(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1ccc(F)cc1Cl
",3.7577,0.827964275026,3.3348461256625974
"CC(C)(CNC(=O)C(=O)Nc1cccc(F)c1F)c1ccccc1Cl
",3.6507,0.7898937462729999,2.2472863040499447
"COc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1C
",5.06242,0.404219050809,2.4437694378681307
"CC(C)CN1CCO[C@@H](CNC(=O)NCc2ncn(C)n2)C1
",-0.0289,0.793376827252,3.229085485178076
"C[C@@H]1CCC[NH+](C/C=C/CS)CC1
",1.1773,0.504196511963,5.634114501865988
"Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(Cl)cc1
",4.50252,0.6406840833340001,1.9961208351186601
"Cc1cccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1
",4.44894,0.475160954577,2.4423709456176117
"Cc1ccc(C[NH2+][C@H](C)c2ccc([N-]S(C)(=O)=O)cc2)o1
",2.37742,0.890159239277,4.608639794799805
"COC1CCN(C(=O)[C@@H](NC(=O)CC(C)C)c2ccccc2)CC1
",2.5274,0.869353622351,2.59348237318722
"Cc1nnc(NC(=O)c2cc3cc(Br)ccc3o2)s1
",3.60752,0.755448077604,2.2466950973706705
"C[NH+](C)[C@H]1CCN(C(=O)c2ccncc2/C=C/C(=O)[O-])C1
",-1.7963,0.704772427771,4.352653057399274
"CC1=[N+](c2cccc3ccccc23)C(=S)NC(C)(C)C1
",4.0015,0.606077474763,2.9866564547320973
"COc1cccc(C(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)c1F
",2.3508400000000003,0.883097862388,2.1421070828361706
"C[C@H]1CCCN(S(=O)(=O)c2ccc(NC[C@@H](C)O)c([N+](=O)[O-])c2)C1
",1.8081,0.597032134814,2.982810635968724
"CC(C)n1c2c(c3ccccc31)[C@@H](c1ccccc1)N(CC(=O)[O-])C2=O
",2.5173,0.7272949777680001,3.13866111675815
"CNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(C(=O)N(C)C)cc1
",2.6537,0.877234993219,1.84011164341646
"O=C(CCn1c(=O)c2sccc2n(Cc2c(F)cccc2Cl)c1=O)N1CCCCC1
",3.4681,0.5858112225909999,2.4586611820594566
"O=C(CNC(=O)Cc1cccc2ccccc12)NCCN1CCOCC1
",0.9469,0.7871302718850001,1.9918511493826896
"CC[C@@H](C)[C@@](C)(O)C[NH2+][C@@H](c1ccccc1)C1CC1
",2.4982,0.7772215305399999,4.245045913765603
"O=c1ccc(-c2cccnc2)c2n1C[C@H]1C[C@@H]2C[NH+](Cc2cc3ccccc3o2)C1
",2.8587,0.573151017314,5.009141064862905
"O=C(Cn1nnc(-c2ccc(C[NH+]3CCCCC3)cc2)n1)Nc1ccccc1Cl
",2.201,0.6534285611389999,3.167735147765569
"O=C(CN1C(=O)CCC1=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1
",0.9466,0.6802315179549999,2.926821947737139
"C[C@@H]1CCC[NH+](CCNC(=O)C(C)(C)c2ccccc2)C1
",1.3952,0.8527260228560001,4.188486870122237
"CCc1cccc(S(=O)(=O)Nc2ccc(C)c(C(=O)NC(C)C)c2)c1
",3.49642,0.809258167158,1.9412781592535653
"CC[C@H](C)C[NH2+][C@@H](C)c1cc(F)c(C)cc1F
",2.94372,0.8097800575669999,4.1597544729908575
"CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(C)C[C@@H]2c2ccccc2)CC1
",-0.522,0.6908197817280001,3.844255206583554
"CC[NH+](C(C)C)[C@@H](CN)c1cccnc1
",0.3946,0.7511655025570001,4.415632342036772
"Cc1ccccc1OCCCSc1nncn1C
",2.68472,0.590732281838,2.0962855443351103
"CC1(C)CC2=NC3=NC(SCc4ccccc4F)=NC(=O)[C@@H]3[C@H](c3cccs3)C2=C([O-])C1
",4.7041,0.628508604564,4.426676886293492
"Cc1ccc(CNC(=O)NCC(=O)Nc2cccc(C#N)c2)cc1
",2.3046,0.7894243556280001,1.856516288152916
"CC(=O)C(C)(C)CN1CC[C@@H]([NH+](C)C)C1
",-0.1796,0.723347090996,4.425717846528008
"CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O
",1.82302,0.543968295851,3.3731748793758065
"CC[C@H](C)/C([O-])=N/S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1
",1.2275,0.355348500097,3.5318244876125715
"C=CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)c(C)cc1OC
",0.0007400000000010001,0.727945495989,4.326070887448012
"C=CCOc1ccc(NC(=O)COc2ccccc2F)cc1
",3.408,0.7812357733159999,1.76412115938456
"COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccccc2C)C4=O)cc1
",4.97192,0.5414719285140001,2.548565242063937
"C[C@@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
",1.9471,0.336303296869,2.922473121020344
"CCS(=O)(=O)NCCNC(=O)Nc1ccc(N(C)C)cc1
",0.8134,0.6602474514500001,2.086773175088041
"C[C@H](NC(=O)c1ccc2c([O-])[nH]c(=S)nc2c1)C(=O)NC(C)(C)C
",1.39899,0.7347356908499999,3.3346594326016845
"O=C(Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)N1CCCC1
",4.5445,0.599720193417,2.0554253701220446
"O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ccccc1N1CCCC1=O
",3.9084,0.766860230081,2.8281648463512514
"C#CCOc1ccccc1CNC1CC[NH+](CC(C)C)CC1
",1.4915,0.753627613814,3.6035409396043394
"CCCC(=O)N[C@H]1CCCN(c2cncc(Cl)n2)C1
",2.0151,0.922354934208,2.8164904759823375
"CC[C@H](Sc1ncnc2ccsc12)C(=O)NCc1ccccc1
",3.8784,0.5273983538710001,2.7476584581297026
"Cc1noc(C)c1CC(=O)N1CCc2ccccc21
",2.4232400000000003,0.828621002502,2.12385663583221
"C=CCc1cc(C=O)cc(C(C)C)c1OCCC
",4.1398,0.513164778639,2.560514641062559
"O=C([O-])C1=NN(c2ccccc2-c2ccccc2)[C@@H](c2ccccc2)C1
",3.4109,0.715866890152,2.8576671757676344
"C=CCN(C(=O)c1cc(SC)ccc1[N+](=O)[O-])c1ccccc1
",4.1495,0.332425476224,2.3174270325892192
"Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1ccccc1
",3.4934,0.5609358054169999,2.5633497093657307
"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(C)(=O)=O)c1
",3.1076,0.8033085475399999,2.0564723466065167
"CCc1ccc(C(=O)Nc2ccc(CC(=O)N3CC[NH+](CC)CC3)cc2)o1
",1.3838,0.8160350722759999,3.1391189688310286
"COC(=O)[C@H](CC(C)C)NC(=O)c1cc2cccc(OC)c2o1
",2.7589,0.8238401584,2.5773878988382464
"Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2ccc(C)cc2)cc1
",4.73414,0.530353071088,3.4838663742315368
"C=C(CC)C/C=C/CC[NH2+]CC
",1.8723,0.444149345673,4.562617085883362
"CCn1nc(C)c(CN(C)S(=O)(=O)c2cnn(C)c2C)c1C
",1.38246,0.8412435359899999,2.6244122166032025
"Cc1cc(Cl)ccc1OCC(=O)Nc1c(C(C)C)cccc1C(C)C
",5.912719999999998,0.686660680275,1.991496937534107
"O=C(C[C@@H](O)c1ccccc1)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.7912,0.8727663771709999,3.3125536711034616
"O=C(Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21)N1CCCCCC1
",4.6712,0.548624928012,2.2182015819331813
"C[C@@H]([NH3+])c1cccc(O[C@H](C)C(F)(F)F)c1
",2.3191,0.856907792508,3.657706476388744
"CCOC(=O)c1nnn(OC)c1/N=C/c1ccccc1
",1.2638,0.612665892561,2.683436443164716
"C[C@@H]1C[C@@H]([NH+]2CCCN(Cc3noc(C4CC4)n3)CC2)C(=O)O1
",-0.2584,0.7969385398379999,4.753391369358005
"Cc1ccc(-n2nnnc2S[C@H](C(=O)NC2CC2)c2ccccc2)cc1
",3.08272,0.6714923968209999,2.5553977911522505
"CCc1ccc([C@H](C)NC(=O)[C@H](C)[NH+]2CCC(O)(C(F)(F)F)CC2)cc1
",1.7868,0.742445916681,4.210599358635942
"C[NH+](Cc1nc2ccccc2o1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
",3.6241,0.426506236565,3.512232813334748
"CC[C@@H](C)NC(=O)[C@H](C)Nc1ccc([N+](=O)[O-])c2cnccc12
",2.8581,0.625958041024,3.043219752036223
"COc1ccc(C[NH+]2CCC(Cn3nc(C)cc3C)CC2)cc1O
",1.70924,0.884358307123,3.532953618469657
"CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/Nc1cc(C)ccc1C
",4.05082,0.599744029589,2.365842699299004
"COc1ccc(/C(C)=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
",2.9432,0.280870102139,2.874988364477918
"CSCc1cc(F)ccc1CNC(=O)[C@@H]1CCCOC1
",2.7315,0.903400059986,2.7804544938411606
"Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccc(N(C)C)[nH+]n1)C2
",-0.36948,0.870813005391,4.9973822593716255
"COc1cccc(CN2CCN(C(=O)c3cccc(Cn4cccn4)c3)CC2)c1
",2.898,0.644135919207,2.0350448310234888
"O=C(c1cc(F)ccc1O)N1CCN(Cc2ccco2)CC1
",2.0823,0.94707647139,2.0026837967471955
"Cc1ccnc(-n2c(S[C@@H](C)C(=O)NC(C)C)nc3ccccc3c2=O)c1
",3.09432,0.535223240943,2.703533648141996
"Cc1ccc2c(c1)c1c(n2CCc2ccc(C)[n+](C)c2)CC[N+](C)(C)C1
",3.45784,0.49495728982,3.2324851269768327
"COc1ccc(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1
",2.6323,0.516547721185,2.3353607519948127
"Cc1ccc(Oc2ccc(NC(=O)N(C)Cc3ncnn3C)cc2)cc1
",3.57972,0.743747371866,2.1539294894636605
"CC(C)[NH2+][C@]1(C(N)=O)CCC[C@H](Sc2n[nH]c(=O)n2C)C1
",-0.6609999999999999,0.698621142509,4.650274669477208
"COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccnc3)nn1-c1cccc(Cl)c1)C2
",4.7614,0.402214497561,2.4355956888842307
"O=C(NCc1ccco1)[C@H]1CCCN1C(=O)C1CCC1
",1.6869,0.917214115711,2.455191335946424
"Cn1cnnc1CC[NH2+][C@H]1CCCCC1(C)C
",0.8898,0.858089124181,4.265438883529146
"CC[C@H](CC1CCCCC1)C(=O)N1CC[S@](=O)C(C)(C)C1
",3.3525,0.783022681705,3.8397603179485182
"CC[C@H](C)C(=O)N(C)[C@H](C)CNC(=O)OC(C)(C)C
",2.4041,0.8359800916410001,3.145734142367127
"CCC[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN12
",4.3563,0.804226175785,3.073126041236467
"CC[C@@H](C[NH+]1CCCC1)n1cncc1-c1c(-c2ccccc2)nn(C)c1C
",2.88882,0.724696342673,4.150583470627202
"Cn1cc(C(=O)N2CCO[C@@H](C(N)=O)C2)c(C(C)(C)C)n1
",0.0439,0.8570490437620001,3.1455917462965832
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C1C[C@@H](C)O[C@H](C)C1
",3.37312,0.8968552890729999,2.8998422042500214
"C[C@@H]([NH2+][C@H](C)c1ccc(Cl)s1)c1ccc(F)cc1
",3.9262,0.8467415855660001,3.808055009449909
"Cc1cnc2c(c1)[nH]c(=S)n2C[C@H]1CN2CCC[C@@H]2CO1
",2.26551,0.866478661504,3.6207408936757886
"CC(=O)Nc1cccc(NC(=O)[C@H](C)[NH+]2C[C@H](C)C[C@@H](C)C2)c1
",1.5328,0.795706905613,4.108062398329034
"Cc1ccc([C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)c(C)c1
",3.1203,0.826574576917,3.4826589902725424
"Cc1nc(C(=O)N2CCC(C)(c3[nH]ncc3C(N)=O)CC2)co1
",0.99892,0.8874983811210001,3.0825892922046023
"COc1cc(C)c(C(=O)NCCOc2ccc(F)cc2F)cc1OC
",3.09922,0.769294503971,1.9297743130997187
"Cc1noc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)n1
",2.87792,0.7067787111939999,2.55114979115225
"CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@@H]32)cc1
",4.4879,0.673572312169,3.6156883249907317
"CC(C)c1n[nH]c2c1CN(C(=O)c1cccc3ccnn13)CC2
",2.3793,0.7905978279000001,2.960403409337472
"Cc1ccc2nc(NC(=O)CSC(=S)N3CCC(C)CC3)sc2c1
",4.29322,0.772897727815,2.3890515822705614
"COc1cccc([C@@H](C)CC(=O)[C@@H](C#N)c2nc3ccccc3n2C)c1
",3.95198,0.653772703327,3.1556209844074283
"C[C@@H](NC(=O)NC1CC[NH+](CC(=O)N(C)C)CC1)c1ccc2ccccc2c1
",1.3355,0.7375227948399999,3.6659320371983792
"Fc1ccc(C[NH+]2CCC(NC3CCSCC3)CC2)cc1
",1.8582,0.888988018705,3.6973098735339067
"CC1(C)CCC[C@]1(C#N)NC[C@@H]1CCCO1
",2.22748,0.798149790582,4.04311021265248
"CC[NH+]1CCN(C(=O)c2c(OC)cccc2OC)CC1
",0.0644,0.871032275708,3.297900685501327
"O=C(NCC1N=CC=N1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1
",1.7186,0.8448771126000001,3.3525562301729237
"COc1cccc([C@@H]2CN(C(=O)COc3c(C)cccc3C)C[C@]23CCCCC(=O)N3)c1
",3.74584,0.752862143822,3.8949926368409127
"CC1=C(C(=O)Nc2ccccc2C(C)C)[C@H](c2ccsc2)NC(=S)N1
",4.303,0.67251383497,2.9342778235795173
"CC(C)Cn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
",2.7083,0.624295809302,2.5481094281104486
"CC(=O)N[C@H](CC(=O)[C@H](C#N)C(=O)NC1CCCCC1)c1ccccc1
",2.41168,0.733855387826,3.107421195155585
"Cc1ncccc1C(=O)Nc1ccccc1O[C@H]1CCOC1
",2.81002,0.936491230011,2.563170418490732
"O=C(NCc1ccncc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",2.9649,0.663535065072,1.9492691745390796
"O=C(Nc1ccnc(Cl)c1)N1CCN(c2ccccc2O)CC1
",2.7947,0.824605699296,2.089417395351456
"O=C(c1cccc2ncccc12)N1CCC[C@H]1Cc1ccccc1
",4.0821,0.7021163651710001,2.3281679442484884
"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc2ccccc2o1
",4.123,0.6818403384,2.0653443434564025
"CCOc1cc2c(cc1C[NH+]1CCC(c3nc4ccccc4o3)CC1)O[C@@H](C)C2
",3.5124,0.704259111914,3.9278604811283673
"CC(=O)N(C)c1cccc([N-]S(=O)(=O)c2cnc3onc(C)c3c2)c1
",2.90802,0.7026326438420001,3.517960266276976
"CN1CCN(C)C1=NSc1ccccc1[N+](=O)[O-]
",1.8351,0.477524715582,3.0974077336842223
"Cc1cc(C[S@@](=O)Cc2cc(=O)n3ccccc3n2)c2ccccc2n1
",3.00002,0.553287476539,3.056918406536865
"CC[NH+](CC)[C@@H]1CCN(c2nc(C(F)F)nc3ccccc23)C1
",2.0708,0.91922567634,3.979066039159465
"CCc1ccccc1OCc1cnc(NN)s1
",2.5701,0.629894446344,2.3217312600195203
"BrCC1(C[C@@H]2C[C@H]3CC[C@@H]2C3)CCCC1
",4.768,0.620001355681,4.534236872072658
"C[C@@H](C#N)[C@H](O)[C@H]1CC=CCC1
",1.86328,0.6387026425460001,4.191547703246555
"Cc1ccc(C)c(OCC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1
",3.18854,0.732130532245,1.8795290152414543
"NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(-c2cccc(Cl)c2)no1
",2.8022,0.760072994426,2.7286980988445593
"CC[C@H](C)[C@@H](O)c1ccc(Br)o1
",3.1216,0.858105269167,3.3892132987119856
"CC[C@@H]([NH3+])C(=O)NCCOCC(=O)[O-]
",-3.1104,0.443493347719,4.275187398815239
"COc1ccc(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3)[nH]n2)cc1
",3.5026,0.531047570219,2.1255839284843354
"CCCC(=O)OCC(=O)N1CCc2ccccc21
",1.919,0.768100131902,1.903417235946666
"Cc1cc(=O)[nH]c(N/N=C/c2c(Cl)nc3ccccn3c2=O)n1
",1.18562,0.431416374313,2.9245291220862586
"CC1(C)Cc2c(sc(NC(=O)C(=O)N(CCO)Cc3ccccc3)c2C(N)=O)CO1
",1.6579,0.605652051407,2.711967823284993
"COC(=O)c1ccc(Oc2ncnc(NCc3ccc(C)cc3)c2N)cc1
",3.5582199999999995,0.629677108065,2.0836410467531064
"N#CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
",1.4923799999999998,0.832244396224,2.1572679209003685
"CN1C(=O)c2ccc(NC(=O)C[C@@](C)(C(=O)[O-])c3ccccc3)cc2C1=O
",0.9488,0.805765790087,2.9894577229860713
"CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)N4CCCCC4)CC3)c2c1
",1.0684,0.7761226258380001,3.2951901962465007
"C[C@@H]1CCCC[C@@H]1NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
",1.1789,0.837732461886,3.705119784317208
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)Cc1ccc(Cl)cc1Cl
",2.6483,0.92322925703,2.9101410662383405
"O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1nc2ccccc2c(=O)o1
",1.8924,0.403254692929,2.306864052161236
"CCOCCNC(=O)CNc1c(F)cc(Br)cc1F
",2.2919,0.752275682844,2.270565215713866
"CCC1(CC)[C@@H](NC(=O)Cc2cc(C)[nH]n2)[C@H](C)[C@@H]1OC
",2.21652,0.847117960594,4.211611705590724
"O=C(NCCCNc1ncccn1)Nc1cccc2cccnc12
",2.6485,0.60469241772,2.16259856780367
"Cc1cc(C)cc(OCCCN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1
",3.30214,0.6272607183410001,3.268974455732149
"C[NH+](C)Cc1cccc(CNC(=O)[C@H]2CC(=O)Nc3ccccc32)c1
",1.0733,0.773980845782,3.392634047074332
"O=C(NCCC[NH+]1CCCCC1)N1CCCCCCC1
",1.421,0.759696266483,3.412264426421425
"Cc1ccc(C(=O)C(=O)N2CCN(C)CC2)cc1
",0.95172,0.5844903583950001,1.8448486567611442
"Cc1cccnc1NC(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",2.24322,0.800500427639,2.6376029837533324
"O=C(NCC1CCC1)C(=O)Nc1cc(Br)ccc1F
",2.443,0.836880331644,2.013655156542269
"CC[NH2+][C@@H](CC)c1ccn(Cc2cccc(C#N)c2)c1
",2.44248,0.858780357272,3.8614455869585695
"O=C(Nc1ccc(N2CCOCC2)cn1)C1CCC(c2ccccc2)CC1
",3.8307,0.866749093867,2.136645000299561
"CC[NH2+][C@]1(CO)CCC[C@H]([NH+](C)[C@@H]2CCC[C@H](C)C2)C1
",0.3368,0.6845253250409999,5.938002966252308
"COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccc(NC(=O)C2CC2)cc1
",3.84312,0.803732407139,2.236765252690711
"Cc1cc(CS(=O)(=O)CC(=O)N(C(C)C)C(C)C)on1
",1.54322,0.803422320924,2.7748430143263487
"COc1ccc(NC(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2)cc1
",6.0632,0.4130366729300001,1.816212388688204
"O=C([O-])c1ccc2c(c1)OCCOCCOCCO2
",-0.1455,0.72656281247,3.054740825632688
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC(n3cccn3)CC2)cc1
",1.7018,0.750297702965,3.786333356758764
"CNC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)cc1
",1.9912,0.714891318406,2.541380417372764
"C[C@@H]1C[C@H](c2cccc(F)c2)N(C(=O)C[C@H](O)c2cccc(F)c2)C1
",3.998,0.877826827172,3.2651138615318427
"CC(C)(C)C(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cccnc3)C2)C1
",2.8589,0.8234314503769999,3.4553797955977767
"CCC[NH2+][C@H](CC)[C@H]1CN2CCC[C@@H]2CO1
",0.6016,0.759104251215,4.852290737588387
"CCOC(=O)C(=O)[C@@H](C#N)c1ccccc1OC
",1.43458,0.586739647928,2.7374874137087613
"C[C@H]1Cc2cc(C(=O)N3CCC[C@H](c4cnccn4)C3)ccc2O1
",2.8198,0.846932718881,3.1179477281073527
"COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCc1cccc(C)c1
",4.68639,0.655573534649,2.8609753216395326
"CCCCN1C[C@@H](C(=O)[O-])CC1=O
",-0.6151,0.609600682274,3.2145168868622487
"Cc1ccc(C(=O)C2CCN(C(=O)NCCCc3cn[nH]c3C)CC2)cc1
",3.26364,0.5967307139169999,2.2830975902096498
"O=C(CCc1ccsc1)N1CCC(OCc2ccc(F)cc2)CC1
",4.0276,0.7611945786550001,2.1442389578361727
"Cc1nc(C[C@H](CO)Cc2ccccc2Cl)sc1C
",3.80704,0.882004002615,2.8278983134279105
"COC(=O)c1ccccc1N(C)c1[nH+]cnc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1N
",0.6662,0.506809990885,4.07566943217242
"O=C(NC1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1)c1ccccc1F
",2.5801,0.714037517625,2.2646232277292477
"Cc1cccc([C@@H](C[NH2+][C@H](C)c2cccnc2)N2CCOCC2)c1
",2.08792,0.887417829982,3.6701580577776816
"O=C([O-])CN1CC2(CCC1=O)CC[NH+](Cc1ccc(Cl)c(F)c1)CC2
",0.0165,0.837524433684,4.5015398016014965
"CN(C(=O)Nc1cccc(-c2nnc3n2CCC3)c1)C1CCCCC1
",3.6877,0.902025519054,2.3609252087793835
"C[C@@H](CCCO)[NH2+]Cc1cccs1
",0.9725,0.7154164130030001,4.126871719057084
"C[C@H]1CN(C(=O)C2CCN(c3ncccc3F)CC2)C[C@H](C)O1
",2.0729,0.840130169652,3.0169976049525378
"CN(Cc1ccsc1)C(=O)Cn1cnc([N+](=O)[O-])n1
",0.9064,0.608377316783,2.695858522624663
"CCc1ccccc1NC(=O)C(=O)N[C@H]1CCC[C@@H](C)C1
",2.8824,0.83360102294,2.7175935194051584
"CN(C)C(=O)N1CCCn2nc(CNC(=O)c3cccc(C#N)c3)cc2C1
",1.57208,0.900158082325,2.613975759408872
"CC[NH2+][C@H]1[C@H](Sc2nnnn2C2CC2)CCC1(C)C
",1.2406,0.8930013597769999,4.624968068346806
"O=[N+]([O-])c1ccc(-c2nc(CS(=O)(=O)C3CCCC3)co2)cc1
",3.1072,0.605822072287,2.5244306605477984
"COC(=O)N1CCC([NH2+][C@@H](c2ccc(F)cc2)C2CCCC2)CC1
",2.8512,0.912873071349,3.571679687618407
"O=c1c2ccccc2oc2cc3c(c(O)c12)CCCC3
",3.5306,0.618407391892,2.3093237529511192
"CC[C@@H](CSc1ccccc1)[NH2+][C@H]1CCCc2c1cnn2C
",2.9318,0.824202451747,4.124474421413982
"CCCn1nnc(NCc2ccc(F)cc2)n1
",1.8343,0.8644450757019999,2.235904886393147
"C[C@H](OC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1)c1ccc(Cl)cc1
",1.1895,0.84126369675,3.445604182272
"COc1cc(OC)c(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)cc1F
",4.1934,0.816454476177,2.904386414119412
"C[C@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(N3CCNC3=O)c2)[C@@H]1C
",4.8037,0.636447544939,3.5955506565537263
"COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1
",3.8443,0.558501023125,3.5704988150909323
"COc1ccc(S(=O)(=O)N2CCN(CCC(C)(C)O)CC2)cc1
",1.1625,0.850664141397,2.0247133993474598
"C[C@H]([NH2+][C@H](C)Cc1cccs1)C(=O)NC(C)(C)C
",1.5457,0.844518945157,4.018630432526832
"CCn1c(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)cc2ccccc21
",4.3538,0.639180958843,2.5493717121407538
"Cc1coc2cc3oc(=O)c(CCC(=O)NCCCn4cc[nH+]c4)c(C)c3cc12
",2.91074,0.382086772913,3.42600171484838
"CC[C@H](C)CN(C)c1ccc(N)c[nH+]1
",1.5652,0.797431668455,4.399445599931335
"Cc1cccc(C(=O)N[C@H](C)C(=O)Nc2nc(-c3ccccn3)cs2)c1
",3.27052,0.713719736405,2.487790564541024
"CCn1cc(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(F)cc2)cn1
",2.2002,0.9370987992,3.0907145872183905
"Cc1noc(-c2ccccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)n1
",4.32852,0.7211269188160001,2.7010769444586384
"CNS(=O)(=O)CCC[NH+]1CCc2ccccc2[C@@H]1Cc1ccccc1
",1.3507,0.792653962471,3.992490281173098
"COC[C@H](C)[NH+](CC(=O)N1CCCC[C@@H]1C)CC(=O)N1CCCC[C@H]1C
",0.7082,0.732552383153,4.406851418544301
"O=C(Cn1nnc(-c2ccc(Br)cc2)n1)NCc1ccccc1F
",2.5581,0.725561500581,2.068385312351221
"CCCc1nn(C)c2c1nc(N)n2-c1ccc(F)c(Cl)c1
",3.0862,0.798640172943,2.8001712066390656
"NC(=O)NCC12CC3CC(CC(C3)C1)C2
",1.8711,0.719407733955,3.678655092607277
"O=S(=O)(NCCNc1ccc(-n2cccn2)nn1)c1ccccc1
",1.0527,0.629826598521,2.3010229138801286
"CC(C)c1ccc([C@H]2CCCC[NH+]2C2CCN(C(N)=O)CC2)cc1
",2.463,0.8781922920849999,4.197704315049823
"Cc1ccc(Cl)cc1NC(=O)NCC(C)(C)c1ccncc1
",4.14272,0.8557904062039999,2.1332681238954585
"Cc1nccn1-c1cc(NCCNC(=O)Nc2ccc3ccccc3c2)ncn1
",3.35752,0.432657549468,2.3989999441456598
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]
",1.4644,0.732868411665,3.4960958696555737
"Cc1cc2c(cc1C)O[C@@H](C(=O)OC[C@@H]1CCCCO1)C2
",2.71924,0.79911075682,3.1345445885055483
"CCCC[C@H](CC)[C@H]1OC[C@@H](CN2CCOCC2)O1
",2.2765,0.7119997123109999,3.716832428020577
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1cccc([N+](=O)[O-])c1
",0.00444,0.36771750068,4.402630168726608
"Cn1cc(C(=O)Nc2nc(-c3cccc(C#N)c3)cs2)c(-c2cccs2)n1
",4.39608,0.535126094524,2.4443372044415717
"C[C@H]1C[C@H](C)CCN1C(=O)c1ccc(CS(C)(=O)=O)cc1
",2.4918,0.860866780931,2.822108677574376
"CC(C)(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCCC1
",3.0556,0.7904066056929999,2.1809974193279
"CC[C@@H](CCO)C[NH2+][C@H](C)c1cnc2ccsc2c1
",2.3293,0.8180677192899999,4.29311170646969
"O=C(Nc1cc(F)c(F)cc1F)[C@@H]1CCCS1
",2.938,0.821748924269,2.853578490730456
"CC[C@@H](NC(=O)N1CCN(C(=O)CCC2CCCC2)CC1)c1ccncc1
",3.3569,0.8169894493340001,2.724674594887558
"C[C@@H](C(=O)NCc1ccc(Oc2ccc(F)cc2)nc1)c1ccsc1
",4.4944,0.6768435893770001,2.6979369994036944
"O=C(Nc1ccnn1Cc1ccsc1)c1nccn2ccnc12
",2.2879,0.6257817612650001,2.7585752933358254
"CC1(C)CO[C@H](c2ccccc2)CN1C(=O)Cn1ccccc1=O
",2.227,0.871217160945,2.972364381696707
"CCC(CC)NC(=O)[C@H](C)[NH2+][C@H]1CCCC1(C)C
",1.8218,0.752140009131,4.3198333171422165
"Cc1cc(C)n(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)c(=O)c1C#N
",3.14492,0.6676930738100001,2.75337185235497
"C[C@H](NC(=O)Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCO1
",2.8941,0.901198951256,2.963409517567829
"CN(Cc1csc(-c2ccccc2)n1)C(=O)c1nn(C)c2c1CCCC2
",3.6946,0.687913734933,2.4145981048482774
"Cc1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1C(=O)N(C)C
",4.3174199999999985,0.8526707914210001,2.1725111016456875
"CCN(C)S(=O)(=O)N(C)[C@@H](C)c1ccccc1Cl
",2.5293,0.834643726794,2.8423898553400786
"C[C@@H]1CC[C@]2(C[NH+]=C(N)N2C[C@@H]2CCCO2)C1
",-0.5649,0.705371352465,5.2005447113961205
"C[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+](C)Cc1ccccc1
",1.5878,0.8063271906849999,3.3909886108696985
"O=C(Cc1c[nH]c2ccccc12)N1CCC[C@H](n2cccn2)C1
",2.7706,0.8040316888410001,2.779860490952016
"Cn1cc(C[C@@H]2CCN(c3ncc(S(N)(=O)=O)s3)C2)cn1
",0.593,0.903648423328,3.257497669187252
"C[NH+](CC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F
",0.9245,0.644344440919,3.5027254084814303
"O=C(COc1cccc(Cl)c1)N/N=C/c1cccn1-c1ccccc1
",3.6598,0.528337389344,2.141981478537021
"COc1ccc(CCC(=O)N2CCC[C@@H](c3nc4ccccc4cc3C(N)=O)C2)cc1
",3.6811,0.644857522942,2.6862783389124214
"Cc1ccc(C(C)C)c(OCC(=O)N2CCN(C)c3nc4ccccc4nc32)c1
",3.92342,0.6530827694160001,2.464276553791393
"CC(C)(C)[C@H](NCc1ccc(F)cc1Br)C(N)=O
",2.5778,0.894533589056,2.7927175149145484
"CC(C)C[NH+]1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1
",0.9778,0.828640800314,3.815278136949543
"CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC)c(OC)c1
",3.3072,0.665355872634,2.927298781262495
"C#C[C@@H](NC)C(CC)(CC)[NH+](C)C
",-0.0891,0.5870161809059999,5.3240770866624505
"Cc1noc(N)c1C(=O)OCC(=O)N(C)Cc1ccc(Cl)s1
",2.09552,0.837939275491,2.5246872033406014
"CC(=O)N1CCN(C(=O)c2ccc(=O)n(CCC(=O)[O-])n2)CC1
",-2.3124,0.651796784961,2.6284738389078988
"CCC(CC)([C@@H](O)Cc1ccc(OC)c(F)c1)[NH+](C)C
",1.4409999999999998,0.802386691742,3.807168068052452
"CCCC(=O)Nc1ccccc1N1CCCC1=O
",2.552,0.8854400952920001,1.837262484815444
"O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1
",2.2871,0.697502238557,1.846628913245329
"Cc1ccc(C(=O)N(CC2CC2)c2ccccc2)c(=O)[nH]1
",2.74012,0.93226088919,2.2430165017881016
"CN(C(=O)COc1ccc(-c2ccccc2)cc1)c1ccccc1
",4.3954,0.668315883838,1.6628873094845233
"CC(C)C[C@H](NC(N)=O)C(=O)N(C)Cc1ccc(Cl)s1
",2.4429,0.844969602139,2.821050216093088
"Cc1cc(Cl)ccc1NC(=O)c1cnns1
",2.75222,0.890592245381,2.2043177061175623
"COC(=O)c1ccc(C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)cc1
",2.4066,0.867833588327,3.1877546120919464
"CC(=O)N[C@@H](C)C(=O)Nc1ncc(Cc2ccc(F)cc2)s1
",2.3361,0.888794244727,2.5332410561010708
"COc1nc(C)c(C(=O)N2CCC[C@@H](COc3ccc(C)cc3)C2)s1
",3.69974,0.793118385414,2.7569785757850593
"Cn1c(C2CC2)nc2cc(NC(=O)CNC(=O)c3ccsc3)ccc21
",2.8807,0.7338135236390001,2.318716024909035
"CC(C)NC(=O)C[C@@H]1C(N)=NC(=O)N1C(C)C
",0.4709,0.7638189872519999,3.4467011212913836
"C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(F)c(F)c1
",4.0174,0.650543152241,2.3940458215606863
"C[C@@H](NS(=O)(=O)/C=C\c1ccccc1)c1nnc2n1CCCCC2
",2.6558,0.899478014205,2.9390990856117187
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(C)CC(=O)N1CCCC1
",-0.8791,0.70935356791,3.6887102970075727
"CCC[NH+]1CCC(CC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)CC1
",-1.753,0.7109002361200001,4.975829965683988
"Cc1ccncc1NC(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2
",3.15742,0.799473715796,2.7473989970813233
"CCOc1cc2c(cc1CNC(=O)c1ccccc1C)O[C@@H](C)C2
",3.64712,0.888609232506,2.5252557844116392
"CC(C)n1c(CC(=O)Nc2ccccc2F)n[nH]c1=S
",2.84189,0.8462850657340001,2.3560536974893385
"O=S(=O)(CC1CCC1)N1CCOC2(CCCCCC2)C1
",2.5415,0.8031221416140001,3.1765055059869085
"CC(=O)c1cccc(NC(=O)[C@H](C)N2CCN(c3ccccc3F)CC2)c1
",3.1775,0.8109695740880001,2.3178189112998915
"CNC(=O)CC[NH+]1CCc2ccccc2C1
",-0.2363,0.7471696512549999,4.087246195097122
"CCn1nnc2cc(C(=O)NCc3cc4ccccc4o3)ccc21
",3.1274,0.618528121823,2.1877633534405683
"C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1
",2.6126,0.923163764893,2.4894686117289453
"Cn1cc(C(=O)C[C@@H]2CCCN2S(=O)(=O)c2ccc(C#N)cc2F)cn1
",1.85698,0.74714266979,3.0740114065368664
"CC(C)[C@H]1CCCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
",2.5027,0.941744562467,2.7979720746624235
"CN(CCOc1ccccc1F)C(=O)CCC1CCCCC1
",4.0234,0.733830916332,2.016259620923021
"CC(=O)c1ccc(N2CC(=O)NC(=O)C2)cc1O
",0.0576,0.586258915426,2.3722126002462325
"COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N)nc3N2)cc1
",3.1543,0.7557081139219999,3.406469127326945
"Cc1ccc(N2CCCN(Cc3cnc(-c4cccnc4)s3)CC2)nn1
",3.01582,0.699829149936,2.4616009180350886
"Cc1ccc2c(c1)S(=O)(=O)C(C#N)=C1CCCCCN12
",2.8979,0.730111070527,2.8958405206661624
"Cc1ccc(C)c(S(=O)(=O)CC[NH+](C)Cc2ccccc2N2CCCC2)c1
",2.39224,0.793555572518,3.4428243768869353
"Cc1ccc(NC(=O)NC[C@@H](O)CO)cc1Cl
",1.12312,0.66181371162,2.3670669771746304
"Cc1c(C(=O)N2CCCC2)sc2nc3n(c(=O)c12)CCCC3
",2.33872,0.811947705466,2.3743365439999438
"CC1(C)CCSC[C@]1([NH2+]C1CC1)c1nc2c(s1)CCC2
",2.716,0.925719450044,4.586238299509176
"Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1S(=O)(=O)Nc1ccc(Cl)cc1
",4.97972,0.567056871192,1.947448767675072
"CC[NH+](CC)CCNC(=O)N[C@H](C)c1c(F)cccc1Cl
",1.764,0.7103176513789999,3.845404990946669
"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(C)(C)O)n2n1
",3.87614,0.7151324362260001,2.5633693402815267
"CC[C@@H]([NH3+])Cc1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1C
",0.42532,0.84573626268,5.201072069963193
"CN1CCO[C@@H]2C[NH+](Cc3ccc(OC(F)F)c(F)c3)C[C@@H]21
",0.5248,0.894508638504,4.621400218628453
"CN(C)c1cccc(C(C)(C)C(=O)[O-])c1
",0.7801,0.745816152843,2.6509615211707795
"CC[C@H](Cl)Cc1ccc2nccnc2n1
",2.5847,0.74638038021,3.137298801530074
"CN1CCCc2cc(/C=C3\CC[C@H](C4CCCC4)C3=O)ccc21
",4.6217,0.709999543572,3.0336848645590946
"Cn1c(CNc2ccc(C(N)=O)c(F)c2)nnc1-c1ccccc1
",2.3322,0.7546332918709999,2.1438117632660383
"CCC(=O)N(NC(=O)c1ccc(C)cc1)[C@H]1CC(=O)N(c2ccccc2F)C1=O
",2.3496200000000003,0.634481444172,2.8359374155175083
"COc1ccc(CNC(=O)c2sc(C)cc2OC)cc1C
",3.3121400000000003,0.905346398306,2.0777672278592245
"CCCS(=O)(=O)[C@H](C)C(=O)N1CCCN(c2nc(CC)ns2)CC1
",1.3525,0.755534394766,3.167054756028259
"COc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)cc(C)c2)[C@H]2CCS(=O)(=O)C2)cc1
",3.29524,0.661033487768,3.0459998478921992
"Cn1nccc1I
",1.0247,0.589865590042,3.20939200757671
"O=C(NCC[NH+]1CCCC1)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1
",3.16,0.6172866151049999,3.5532697760944516
"C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1cccc2cccnc12
",4.4635,0.640744235726,2.1095894894636587
"C[C@H]1C[NH+]2CCC[C@@H]2CN1CC[C@@H](C)CCCl
",1.3929,0.74146100854,5.3889510109211995
"CCCC(=O)N1CCC[C@H](C(=O)NNc2ccccc2[N+](=O)[O-])C1
",2.0766,0.6146210586,2.662657344484579
"Cc1ccccc1[C@@H](NC(=O)c1cc(C#N)cn1C)C1CC1
",3.0863,0.929856595764,2.9742819136042247
"CSc1ccc(C(=O)NCc2ccc(C#CCO)s2)cc1
",2.7438,0.6697352206589999,2.377587466586016
"Cc1ccccc1-n1cccc1/C=C1\C(=N)N2N=C(CC(C)C)SC2=NC1=O
",4.45099,0.748831668605,2.93793685332868
"Cc1cc2c(o1)CC(C)(C)C[C@@H]2[NH3+]
",1.84342,0.654298991186,4.146806117631481
"CCOc1c(Cl)cc(CNC(=O)N(C)C[C@H](C)O)cc1OC
",2.2695,0.8058901452580001,2.676768540231277
"CCc1cc(C)c(C(=O)NC2CC[NH+](C[C@@H](O)COC)CC2)o1
",-0.06518,0.675899336498,4.268238036200884
"NC(=O)c1nccnc1N1CCCCC1
",0.5658,0.7820247523980001,2.175030077659017
"CC1(C)CCC[C@@H]1[NH2+][C@@H]1CCCCc2ccccc21
",3.5962,0.761150216401,4.010206485024471
"Cc1ccnn1CC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C
",3.71624,0.563513375647,2.8112777309666366
"CNC(=O)CN(C)C(=O)c1ccc(C#N)c(C)n1
",0.0797,0.8401596163860001,2.4095913875303765
"CCC[C@@H](C[NH3+])[C@@]1(O)CCCCC1(C)C
",1.9759,0.74230960947,4.448420625338834
"CCC[C@H](O)[C@H]1CCOC2(CCCC2)C1
",2.8868,0.772937588051,3.9851861917859215
"Cc1ccc2ncc(C(=O)Nc3ccnn3C3CCCC3)c(=O)n2c1
",2.56682,0.794511450505,2.490376236176644
"Cc1ccccc1CNC(=O)Cn1ncn2nc(-c3cccs3)cc2c1=O
",2.24432,0.577985527651,2.464524186690093
"CC(C)CSCC(=O)N1CCC(C(=O)N(C)C(C)C)CC1
",2.481,0.75542698271,2.3939933457068943
"CCOCCOCc1cccc(NC(=O)N2CCC(C)CC2)c1
",3.5035,0.764647690437,2.0440083044423645
"CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N1CCNC1=O
",1.81422,0.8629538335439999,2.3793378295832355
"CC[C@@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccc(C)cc1
",1.81092,0.768489964034,3.978628111888021
"COc1cc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@]3(O)c2ccc(F)cc2)ccc1O
",3.18308,0.79263789067,3.5366960605347755
"COc1ccccc1[C@H]1C[C@H]1C(=O)N1C[C@H](C)Oc2ccc(C)cc21
",3.92122,0.823476227835,3.2307535860326952
"ClC1(Cl)C[C@H]1CSCC[NH+]1CCCC1
",1.5921,0.582312347738,5.4068262601617905
"COCCOCC(=O)N[C@H]1CCOc2c(Cl)cccc21
",1.9428,0.820412266876,2.778615627444399
"CC(C)(C)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1
",4.1473,0.63889523915,2.0253565706017
"[O-]c1cc(C(F)(F)F)nc2c(-c3ccccc3)c(C(F)(F)F)nn12
",3.5075,0.61949519611,2.9492138690787755
"O=C([O-])CCc1cc2ccccc2s1
",1.5838,0.7697526355159999,2.670878277999829
"COCCN(C)C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",-0.5161,0.739482681855,4.886434237513892
"O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)[C@@H]1COc2ccccc2O1
",3.695,0.507555058425,2.8117529698161494
"CC(C)C[C@@H](NC(=O)[C@H](C)Oc1ccccc1Cl)C(=O)[O-]
",1.3881,0.8336708174959999,3.069336786307745
"Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)o1
",3.76352,0.654527528057,1.9926874050629808
"C[C@H]1CC[NH+](Cc2cnoc2-c2ccc(Cl)s2)C[C@@H]1O
",1.8421,0.914993651124,5.053752706460923
"Cn1cc(C[NH+]2CCC[C@@H](c3ccnc(N)n3)C2)cn1
",-0.2452,0.836287215644,4.627010742244657
"N/C(=N\OC(=O)C1CCCCC1)c1ccncc1
",1.8254,0.3849377993900001,2.3169373194830403
"C[NH+]1CCN(c2nc(Nc3cccc(O)c3)nc3ccccc23)CC1
",1.4137,0.681963256436,3.141852079169265
"CCCNC(=O)[C@@H](C)NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
",2.8308,0.8095563925049999,2.69760283065329
"CCC[NH2+][C@H](c1ccc(F)cn1)[C@@H]1CCOC2(CCC2)C1
",2.5845,0.903758162165,4.883059967117213
"Cc1ccc2c(c1)c(C(=O)N1CC[C@@](O)(C[NH+](C)C)C1)nn2C
",-0.39678,0.840041572705,3.810337349387698
"O=C([O-])Cc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1
",1.3682,0.655130946363,5.553868154179749
"CN(C)c1ccc(CNC(=O)C(=O)Nc2ccc3ccn(C)c3c2)cc1F
",2.6383,0.693675237437,2.363818269530329
"CCC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(Cl)c(F)c1
",3.0255,0.8574362955410001,3.2492115092310323
"COC(=O)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
",3.69692,0.519180525287,2.627176374381996
"CCOC(=O)CNc1c(-c2ccc(C)cc2)nc2ccc(Br)cn12
",4.0472199999999985,0.646129196696,2.3036676456189777
"O=C(C[NH+]1CC(c2nc(-c3cccnc3)no2)C1)N1CCCC1
",-0.2639,0.869831496029,3.267579267807358
"Cc1noc(C)c1N(C)C(=O)[C@@H]1CC(=O)N(C2CCC(C)CC2)C1
",2.6814400000000003,0.84927435068,3.167696714070216
"O=C1CC[C@H](C(=O)Nc2ccc(F)c(Br)c2)O1
",2.2323,0.854549942393,2.7039280815651523
"CCN(CC[NH+]1CCCCCC1)C(=O)c1c[nH]c2c(C)cccc2c1=O
",1.75752,0.864027586551,3.5270151443493165
"O=C([O-])c1cccc(N2CCCCC2)[nH+]1
",-0.1455,0.697536074227,3.8438297198772617
"CCOc1ccc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(C)c1
",4.047619999999998,0.8171827074089999,2.4879084439589025
"Cc1noc(C)c1CCC(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1
",2.3889400000000003,0.827772174189,2.7164710219214796
"COc1cccc(CO[C@H](C)C(=O)Nc2cccc(Cl)c2C(N)=O)c1
",2.9913,0.7836723637559999,2.4863208622799458
"C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1C[C@H](C)c2ccccc21
",2.5037,0.925491056545,2.8795214758521457
"CC(C)Oc1ccc(Br)cc1C(=O)NNC(=O)COc1ccc(Cl)cc1
",3.7297,0.650705833274,2.000933335617507
"Cc1csc(Sc2ccc(NC(=O)N(C)[C@@H](C)c3cccnc3)c(C)c2)n1
",5.53104,0.596959138257,2.9730990732432097
"CN(C)Nc1ncnc(Nc2ccc(F)c(F)c2)c1N
",1.9691,0.74712943565,2.450597753433396
"O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1ccc(N2CCCS2(=O)=O)cc1
",1.1328,0.669535878954,2.682810884258764
"C[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C1
",2.7701,0.822435943123,3.1793271086717425
"COC(=O)CCC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
",2.46878,0.8656831063670001,2.093131257794808
"CSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)C[NH+]2CC2CCCCC2)c1
",1.8123,0.727232818941,4.450257213705884
"CCc1ccccc1OCC(=O)Nc1ccc(F)c(F)c1F
",3.6838,0.832236936354,1.895615917085875
"CCc1ccc(C[NH2+][C@@H](C)c2ccccc2)cc1
",3.0736,0.816992807614,3.1004235264970728
"CN(C)C(=O)c1ccc(CNC(=O)Nc2ccccc2)cc1
",2.7101,0.906985214969,1.602022612769883
"[NH2+]=C(NO)c1cccc2[nH]cnc12
",-0.9526,0.269841326349,3.4223341367032125
"O=C(C[C@@H]1Sc2ccccc2NC1=O)NC[C@H](c1ccco1)[NH+]1CCCCC1
",2.0088,0.6969170326999999,4.267181064330789
"CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)c12
",2.1152,0.903621286692,5.321368415879673
"O=[N+]([O-])c1ccc(NC[C@@H](CO)Cc2ccco2)c(Cl)c1
",3.1043,0.59800756538,2.8727529495001587
"Cc1cc(=O)n2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)sc2n1
",4.5007199999999985,0.378696825956,2.8298979837871414
"COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccs5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O
",2.1442,0.556628925701,5.092288512212178
"Cc1cc(=O)n(CC(=O)N2CCC(c3[nH+]ccn3C)CC2)c2ccccc12
",1.86872,0.715917075308,3.173259628171687
"CCOC(=O)c1cn[nH]c1S(=O)(=O)N(C)c1ccccc1
",1.4115,0.851822527668,2.2935619228194373
"NC(=O)CNC(=O)[C@@H](c1ccccc1)N1CCc2ccccc21
",1.3919,0.8854813636229999,2.5617113753617247
"Cc1c([O-])nc(SCC(=O)Nc2nccs2)n(-c2ccc(F)cc2)c1=O
",1.94092,0.530045801883,2.7195249583783077
"CCCCCNC(=O)c1cn(-c2cccc(OC)c2)nn1
",2.1959,0.7952999661110001,2.0272613127398618
"C[C@H]1CCC[C@H](C)C1NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1
",1.1867,0.897436286718,3.2789865481414244
"FC(F)(F)c1c[nH+]c(N2CCN(c3nc(CCl)cs3)CC2)c(Cl)c1
",3.6948,0.719518744847,3.47101007149863
"CCOC(OCC)[C@H](O)c1ccc(C)nc1
",1.82252,0.7553963070990001,3.0752134343795787
"O=C(Nc1ccc(F)cc1)C(=O)N[C@@H](c1ccccc1)c1ccccn1
",3.065,0.7029409537960001,2.4163510219214803
"CC(=O)NCc1ccc(-c2nc(Cc3ncc(Cl)n3C)sc2C)s1
",3.79382,0.709897385838,2.9461726432552315
"COc1ccccc1NC(=O)Nc1ccc(NC(=O)Nc2ccccc2OC)cc1
",4.9918,0.443741028737,1.7289816512257568
"C=C(C(=O)OC)[C@@H](O)c1csc(-c2ccc(Cl)cc2)n1
",3.2261,0.6848036164679999,2.900621663513593
"O=C(NC[C@@H](O)c1ccc(F)cc1F)Nc1ccc(F)cc1
",2.959,0.8051526913160001,2.3579328593797597
"Cc1cc(OCC[NH2+][C@@H](C)[C@H]2CCCO2)ccc1C(C)C
",2.62812,0.781629666283,3.873813076119628
"Cc1cccc(C(=O)NCC(=O)Nc2ccccc2Cl)c1
",3.0169200000000003,0.902074699533,1.5606287573291713
"Cc1nn(-c2ccccc2)c2sc(C(=O)NN(C)c3ccccc3)cc12
",4.17662,0.532632533608,2.329495951002123
"C[C@H](NC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)c1nncn1C
",1.1828,0.902081795345,2.7011776604883937
"CC(C)(C)OC(=O)Nc1cccc(CC(=O)N[C@@H]2C=C[C@H](CO)C2)c1
",2.6293,0.713040522885,3.248108090537647
"C[NH+](C)CCNC(=O)c1nc(-c2ccc3cc[nH]c3c2)no1
",0.0922,0.639873990897,3.3333848956482948
"C[C@@H](CC(=O)[C@@H](C#N)c1nc([O-])c2ccc(Cl)cc2n1)C1CC1
",2.96928,0.8330661482420001,3.990490081706553
"CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
",0.7228,0.8251681802959999,4.880602275051434
"Cc1ccccc1[C@H]([NH2+]Cc1ccc(-n2cncn2)cc1)C(C)C
",3.03642,0.749943325976,3.4473632996585417
"C[C@@H](NC(=O)c1ccc(F)c(COCC2CC2)c1)c1cnn(C)c1
",2.9768,0.840106667357,2.762529445517874
"C[C@@H]([NH2+][C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)c1nc2ccccc2n1C
",2.8911,0.8395269618410001,4.0597025652152015
"C[C@@H](CO)CNC(=O)C[C@@H]1C[NH2+]CCO1
",-1.9167,0.533758363693,4.515528482481691
"C[C@H](NCc1cnc(N(C)C)s1)c1cccc(Cl)c1
",3.7133,0.885581960351,2.738175236504833
"O=C(NCc1ccc(Cl)cc1)c1nn(-c2ccc(F)cc2)nc1CO
",2.4821,0.731576522384,2.224012232926372
"CCOC(=O)Nc1ccc(Br)c(N)c1
",2.5997,0.799904677769,1.9563340269876832
"CCN(C(=S)NC(=O)COc1cccc2ccccc12)c1ccccc1
",4.1462,0.664305357409,2.0811753356175053
"COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br
",3.29752,0.538045454032,2.2383986689230166
"C[C@H]1CCCN(C(=O)Cn2cnc3sccc3c2=O)C1
",1.7165,0.8528657642190001,2.7247832387804323
"Cc1cc(NC(=O)[C@H](C)Oc2cccc(C#N)c2)c(C(N)=O)cc1F
",2.5107,0.870205623682,2.622898650987404
"CC1(C)CC[NH+](Cc2ccc(F)cc2/C=C/C(=O)[O-])C1
",0.4036,0.8274689828380001,4.658008236940167
"COC(=O)c1ncn(Cc2sccc2Br)n1
",1.937,0.817758370853,2.766625398425255
"COCCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1
",2.8113,0.802795553117,3.0764986506205516
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)C[C@@H](C)CO)cc1Cl
",2.01862,0.837976452215,3.0764878752188345
"Cn1ccc(NCc2cc(=O)n(C)c(=O)n2C)n1
",-0.5704,0.822706627267,2.5974810460861057
"C[C@@H]1CCC[NH+]([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)C1
",1.8774,0.445220911108,4.372332921631689
"Cc1nc(-c2cccc(C[NH2+]Cc3ccc(OC(F)(F)F)cc3)c2)n[nH]1
",2.94232,0.701164782824,3.10733260796678
"COC(=O)c1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)s1
",3.4888,0.675136037835,2.351728662524305
"C=CCn1c(SC[C@H]2CCC[NH+](C)C2)nnc1-c1ccco1
",1.7409,0.655702752017,4.316827786798596
"COC(=O)c1cc(NC(=O)c2cc(C)nc3ccccc23)cc(C(=O)OC)c1
",3.36872,0.686324521757,2.0001809174437284
"C[C@@H](NC(=O)c1sccc1C1CC1)c1ccc(-c2ccncc2)cc1
",5.1785,0.663933763222,2.6098043070960006
"COc1ccccc1OCC(=O)NCC1CCN(C(=O)c2cccnc2)CC1
",2.1376,0.7951821983149999,2.0127357497908687
"O=C(Nc1cnn(C[C@@H]2CCCO2)c1)N1CCCC[C@H]1c1[nH]cc[nH+]1
",1.9634,0.892450895906,4.145292516100334
"CN(C)c1ccc(NCc2cccc(C3CC3)c2)cc1Cl
",4.8955,0.808580036978,2.045868392270501
"CCC(=O)N1CC[C@@H](C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)C1
",1.4819,0.8448251631389999,3.556498714229173
"Cc1cc(OCC(=O)N/N=C/C=C/c2ccccc2)cc(C)c1Cl
",4.15104,0.60853011788,2.2801515822705607
"Cn1ncc(N2CC[C@H](CNC(=O)c3cccc(-n4cnnc4)c3)C2)cc1=O
",0.6173,0.7107625373600001,3.0924524959239026
"Cc1ccc(-c2n[nH]c(/N=C(\[O-])[C@H]3CCS(=O)(=O)C3)n2)cc1
",0.60512,0.670030147866,3.6283862295949487
"C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)C1CCN(c2cnccn2)CC1
",1.767,0.551753726755,3.1730183036908866
"CCOC1(OCC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=CC(=O)[C@H]12
",3.3677,0.526526736643,5.417779624730628
"C[C@H](C(N)=O)N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1
",-2.2722,0.5581122730179999,4.44478606544405
"CN(C)C[C@H]1CCC[NH+]1C[C@@H]1Cc2[nH+]c[nH]c2CN1
",-1.548,0.654296793376,6.299500120328269
"O=C(Cc1nc2cccc(Cl)c2s1)C(F)(F)F
",3.6236,0.8185832144059999,2.5391812975596193
"c1ccc(-c2nnc(CSc3nnc4sc5ccccc5n34)o2)cc1
",4.2863,0.424535974225,2.353822928484334
"Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1F
",2.75372,0.916103304693,1.817880355830999
"Cc1ccc(Cn2cc(NC(=O)CNC(=O)c3cc4ccccn4n3)cn2)cc1
",2.25602,0.531004862566,2.3969110753673792
"CCc1nn(C)cc1/C=C(/C#N)C(=O)Nc1ccccc1
",2.52818,0.689625356576,2.425255354460853
"Cc1cc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c(C(N)=O)cc1F
",1.82012,0.875988916841,2.1402779330092208
"CC[C@H]1CCCCN1C(=O)CN1CCN(c2ccccc2O)CC1
",2.3053,0.921080160922,2.5165465772505162
"CN(C[C@@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)Nc1nccs1
",3.0655,0.804232353747,2.812211163283292
"COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1
",4.99216,0.376101772155,2.418337377618828
"COc1c(Br)cccc1CNC(=O)c1ccccc1C
",3.69612,0.900346004841,1.776581729457373
"Cc1cc(F)ccc1NC(=O)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1
",3.91102,0.429377862369,2.395251340232532
"N[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F
",2.0199,0.8105548036,2.7480445532606983
"C[C@@H](c1ccccc1F)N(C)C(=O)c1cccs1
",3.7204,0.8027432392199999,2.477484958449736
"Cc1nc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2
",-3.4398800000000005,0.5417165583219999,6.285913988766303
"CCNC(=O)N1CC[NH+](Cc2cc(C)on2)CC1
",-0.5869800000000001,0.788275277334,3.880417235946666
"CCC(CC)[C@@H](C#N)S(C)(=O)=O
",1.35938,0.677838512965,3.6331461707887343
"COc1cc(C[NH+]2CCC[C@@H]2CCCO)c([N+](=O)[O-])cc1O
",0.6288,0.5160418635180001,4.471894779232393
"O=C(NC[C@@H]1CCC[C@@H](O)C1)c1cc([N+](=O)[O-])ccc1Cl
",2.5291,0.658674654532,2.8459836601235846
"Cc1ccsc1/C=N/n1c([S-])nnc1-c1ccccc1Br
",3.86552,0.497029236077,3.2332705435090934
"C[C@H](CNS(=O)(=O)c1ccc(C(=O)[O-])o1)c1ccccc1
",0.7251,0.862099575658,3.067624940688398
"C[C@@H](NC(=O)C(=O)NCC[C@H](O)c1cccc2ccccc12)c1ccccc1
",3.2569,0.568577245448,2.7593563973514263
"Cc1ccc(C)c(NC(=O)C(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1
",3.23054,0.8311964805230001,2.912469245735142
"CC[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1
",0.92548,0.909775361103,2.534928661356737
"O=C(N[C@@H](Cc1ccccc1)C1CC1)[C@H]1COc2ccccc2C1
",3.3752,0.899051553981,2.8449530028326286
"CC[C@@H]1CCCCN1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O
",2.7334,0.808942921011,3.1485575195520106
"CCC[C@@H](NCc1nc(C)sc1C)c1cccc([N+](=O)[O-])c1
",4.29914,0.5849123881189999,2.9570173486609708
"COc1ccc(COC(=O)N/N=C/c2cccc(OC)c2O)cc1
",2.6697,0.625244505321,2.0668678718633213
"CCc1nn(C)cc1CNC(=O)C(=O)Nc1cc(C)c(Cl)cc1OC
",2.20782,0.798637575579,2.46499874748886
"O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)NCc1cccs1
",1.8688,0.7878756833439999,2.1577360210096193
"CCC[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc(Cl)c(Cl)c1
",3.165,0.8099308508759999,4.519228841019342
"Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2ccncc2)c(C)c1
",4.63248,0.424021130967,3.6192137832026017
"C[NH+](C)CCCN1c2ccccc2CCc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc21
",-1.6058,0.402322853796,4.639212864209275
"CSC[C@@H](C)C(=O)NC1(c2ccc(F)cc2F)CCCC1
",3.8494,0.8661171291299998,3.1414679115106785
"O=C(NC[C@H](O)c1ccco1)C(=O)Nc1cccc(Cn2cccn2)c1
",1.3127,0.584924185496,2.8030094834599435
"C=CCN(C(=O)CC1=c2cc(C)cc(C)c2=[NH+][C@@H]1C)[C@H]1CCS(=O)(=O)C1
",-0.8517600000000001,0.7141561463609999,4.440977878988827
"CC[C@@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC[C@@H]1c1ccccc1
",4.173780000000002,0.744501972558,2.9823731429291516
"Cn1c(C(=O)NCCCN2CCOCC2)cc(Cl)c1Cl
",1.784,0.847599022292,2.2919850261606687
"C[C@H](C1CC1)N(C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
",4.0509,0.431288294604,3.0160686503448053
"Cc1cc(Cl)c(NC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1Cl
",3.53642,0.812763786947,2.9989144557725087
"C[C@H]1CCCN(C(=O)N2CCC[C@H](C[NH3+])C2)C1
",0.7922,0.735550800464,3.5845046652985504
"COC[C@@H](N[C@@H](C)c1ccc(-n2ccnc2)cc1)c1ccccc1
",3.9106,0.6931457663160001,2.9316378379974624
"Cc1ccc(NC(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1C
",4.02274,0.8414491604090001,2.3707737246241845
"Cc1cc(C[NH+]2C[C@@H](C(=O)[O-])[C@@H](C)C2)ccc1Br
",0.15822,0.8862553110200001,5.029689071755279
"CCC(C)(C)N(C)C(=O)c1cnn2cc(Br)cnc12
",2.7524,0.86712034298,2.833520436737187
"CCCCC(=O)N(C[C@@H]1CCCO1)c1nc2c(F)cc(F)cc2s1
",4.2767,0.7458710208310001,2.9213840649546245
"O=C(NC[C@H](O)Cc1ccccc1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1
",1.5382,0.581338674374,2.912139741020185
"O=C(CSc1nc2ccccc2[nH]1)Nc1ccnn1C1CCCC1
",3.6053,0.677715917377,2.3262913088654247
"O=C(c1ccncc1)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
",1.5561,0.7773884264300001,2.097446178220899
"Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Cl)cc3)CC1)O2
",2.92384,0.733025941051,4.7060442321461515
"Cc1nsc(N(C)C(=O)[C@@H]2CC(=O)N(C)C2)c1C(=O)[O-]
",-0.74388,0.7647051852969999,3.89580174004084
"COc1c(Br)cc(C[NH2+]CCO)cc1Br
",1.2759,0.8028295553470001,3.660548503419301
"O=C(/C=C/c1cnc(-c2ccccn2)s1)c1ccc(F)c(Cl)c1
",4.8937,0.477880547123,2.4379943184283803
"CCN(CC)C(=O)[C@H](C)n1c(C)nc2ccccc21
",2.77412,0.841552339833,2.6403816002426925
"C=CCNC(=O)[C@H]1Cc2cc(Cl)ccc2O1
",1.9457,0.821070665532,2.731919238575381
"Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)N2CCOCC2)c(C(=O)c2ccccc2)c1
",3.60572,0.563983073699,3.070180804114801
"Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1
",4.54351,0.6777258315629999,3.2152707020851548
"COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c(OC)c1
",3.8641,0.541660240969,2.1326288598938237
"COc1cc2c(cc1OC)CN([C@@H](C)[C@@H](C)C[NH3+])CC2
",1.3284,0.894202136814,3.574202287940341
"CS(=O)(=O)Cc1noc(C2(c3ccccc3)CCCC2)n1
",2.4743,0.866647186672,2.6009097742783234
"CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",5.0733,0.636411376133,3.982059430423409
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)c1ccc(C(F)(F)F)cc1
",3.1418,0.893321894067,2.5907123940628534
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)c1ccc(Cl)nn1
",0.0216,0.812080734331,4.904660213568363
"COc1cc([N+](=O)[O-])ccc1NC(=O)CCS(=O)(=O)c1ccccc1
",2.4059,0.595787018536,1.956168293032828
"CC(C)c1csc(NC(=O)COc2ccc3c(c2)CCC(=O)N3)n1
",3.1687,0.859749854192,2.351019455573729
"C[C@H](NC(=O)c1cccs1)C(=O)NCc1ccccc1C[NH+]1CCCC1
",1.3615,0.694718525951,3.679273483459943
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1C
",3.57948,0.7519281976250001,2.3169085568084107
"CC(=O)N1CCC(NC(=O)NCc2ccnc(OCC(F)F)c2)CC1
",1.5356,0.817402454312,2.474870357055762
"CC[C@@H](C)C[C@H](C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
",3.298,0.854442924008,2.818984658435617
"CCOc1ncccc1CNC(=O)NC1CC[NH+](C)CC1
",-0.0434,0.734432329836,3.3583266973552464
"CC(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
",0.0673,0.739002910635,3.391602548415756
"Cc1n[nH]c(C)c1CCOC(=O)c1cnn(-c2ccncc2)c1C
",2.31516,0.7286679068790001,2.540261763266038
"O=C(CC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NCc1cccnc1
",3.805,0.32762614049100003,2.381536283893793
"CCc1noc(CC)c1CC(=O)NCC(C)(C)c1ccccc1
",3.4359,0.8337981006309999,2.5371654941276813
"COc1cccc([C@@H](CNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)[NH+]2CCCC2)c1
",2.1358,0.598346079742,3.736779268091288
"O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccccc1Cl
",4.5661,0.436994347683,3.8994246691502004
"CC[C@@H](CNC(=O)Cc1ccc[nH]1)Oc1ccccc1F
",2.6701,0.8202047830850001,2.8823397682746053
"COC(=O)c1cnc(NC(=O)Cc2cccc(C(F)(F)F)c2)s1
",3.1297,0.854023690569,2.1847925202265817
"CNc1nc(CNC(=O)Nc2cc(C#N)ccc2Cl)cs1
",3.03158,0.798119106274,2.3432298003539422
"Cc1cc(NC(=O)CNc2ccc(C(=O)N(C)C)c(C)c2)n(C(C)(C)C)n1
",3.00734,0.837838789806,2.4429451926072527
"CC[C@@H](O)C[NH+]1CCC(NC(=O)[C@H](c2ccccc2)C(C)C)CC1
",1.3606,0.7133201327940001,4.141687262304498
"CCCc1nc(C(=O)N2CCNC(=O)[C@H]2C)n[nH]1
",-0.2823,0.799241358909,3.289332035372812
"CCOC(=O)/C(C#N)=C/NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1
",2.49948,0.476155550515,3.3943300729216555
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1C1CCCC1
",-1.0278,0.646588746339,5.606163650607778
"C/C(=N/Nc1nc(SCC(=O)Nc2c(Cl)cccc2Cl)n[nH]1)c1ccc(F)cc1
",4.8175,0.259151875521,2.4855354656112816
"CC(=O)c1c(F)cccc1NCCCN(C)c1ccccc1
",3.9667,0.598754383617,2.0675660370875018
"Cc1ccc(CN(C(=O)NCc2nc(C)c(C)o2)C2CC2)cc1C
",3.782480000000001,0.881717216349,2.418550985808201
"COc1ccc(NC(=O)CCNC(=O)c2ccccc2C)c(OC)c1
",2.77082,0.8064403656470001,1.7147244229898302
"O=C(CCc1cccs1)Oc1ccc(N2CCCC2)cc1
",3.8865,0.5995191290559999,1.9571877891666605
"O=C(Nc1ccccc1-c1ncc[nH]1)c1cccc2cn[nH]c12
",3.2053,0.5347550107060001,2.3666069675439694
"Cc1ccc2[nH]c(C[NH+]3C[C@H]4CC[C@@H]3CN(C(=O)c3cnccn3)C4)c(C)c2c1
",1.89424,0.722280655516,5.130270822642114
"Cc1cc(C)cc(OCC(=O)Nc2ccc3ccccc3c2)c1
",4.47414,0.738319269296,1.7190369757710364
"CC(=O)Nc1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)ccc1F
",4.0913,0.7798338606990001,2.966781050169905
"[NH3+][C@@H]1C=C[C@H](C(=O)N2CCC(C(=O)NCCCO)CC2)C1
",-1.0898,0.467313586045,3.8027776132773865
"COC(=O)c1ccc(C(=O)N2CCCc3c(C)cc(C)cc32)cc1
",3.68304,0.770431496689,2.057071839581292
"Cc1cnc(C(C)(C)NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
",3.67822,0.6612759407450001,2.647706408034214
"Cc1cc(NC(=O)CN2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)no1
",3.94632,0.5834651405960001,2.3689395002995592
"CCn1nccc1[C@]1(C(C)C)CCC[NH2+]1
",1.1115,0.8034992811239999,4.631749376536464
"Cc1ccc(CNC(=O)[C@H](C)OCC2CC2)c(N(C)C)c1
",2.49232,0.8377682460889999,2.7138802945903944
"C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
",3.3831,0.8603545126209999,2.8452878839043567
"Cc1ccc2c(c1)N(c1cccc(Cl)c1F)C=C(C#N)S2(=O)=O
",4.0779,0.7498889779800001,2.9174760367100965
"COC(=O)CCC(=O)N1CCc2[nH]nc(-c3cccc(OC)c3)c2C1
",1.9232,0.8436019458249999,2.3478768049740424
"Cc1csc(CCn2c(=S)[nH]c3cccnc32)n1
",3.10151,0.738272312516,2.6310692721457603
"CC(C)CC(=O)Nc1ccc(NC(=O)C(=O)N2CCC[C@@H](C)C2)cc1
",2.8682,0.8174837802439999,2.492798454253192
"O=C1NC(=S)NC(=O)C1=CNCCc1ccc(F)cc1
",0.3726,0.331830356335,2.4400696415452843
"Cc1noc(C)c1C[NH+](C)[C@H](C)C(=O)NC1CCC(C)CC1
",1.38954,0.8731793031730001,4.031402017567828
"CNc1ccc(Nc2ncnc3sccc23)c[nH+]1
",2.2907,0.7576104785719999,3.5870639020441644
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(C(=O)N2CCCC2)CC1
",2.6921,0.79614547514,2.7403695856546424
"CC[C@H](C)[C@H](NC(=O)C[C@H]1SC(N)=NC1=O)c1nc2ccccc2[nH]1
",2.1131,0.733780185859,3.56627759779558
"CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
",3.28524,0.770770411024,2.0044820155383203
"C[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C[NH2+]1
",0.6254,0.686101221612,4.252649856108064
"COc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3ccn(C)n3)sc2c1
",2.8642,0.68358438053,2.936314714229173
"CC[C@@]1(c2ccccc2)NC(=O)N(CCCOc2ccc(F)cc2)C1=O
",3.4519,0.597604413649,2.5246681113185705
"Cc1csc([C@H](NC(=O)Nc2cccnc2Cl)C2CC2)n1
",3.77272,0.816910055794,2.9413735492394038
"CC1(C)CC[C@H](CNS(N)(=O)=O)c2ccccc21
",1.6347,0.8817661780700001,3.0271828611184946
"COc1cc(C)c(SCc2nnc(-c3ccccc3F)o2)cc1OC
",4.49362,0.577366863035,2.2411756132080622
"CCCCN(C(=O)/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
",2.82402,0.746208363795,2.759284190047037
"CNC(=O)Cn1cc(NC(=O)Cc2c[nH]c3cc(F)ccc23)cn1
",1.4307,0.667876358361,2.3489058809130943
"O=C(C=C1CCCCC1)N(Cc1cccs1)C1CC1
",4.1296,0.7277402390530001,2.6651641882797623
"CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)CC1
",2.699,0.7841991006260001,2.064921346066752
"COc1cccc(-c2nc(-c3ccccc3OC)cs2)c1
",4.4943,0.679553702325,1.7911714892846293
"CC(C)Oc1ccc(NC(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
",3.199,0.8140599712209999,1.8224706341699533
"C[C@H]([NH2+]C1CCCC1)c1ccc(-n2ccnn2)cc1
",1.8343,0.914243329071,3.8491407507076127
"CCOC(=O)C[S@@](=O)Cc1cc(C)cc(C)c1
",2.11524,0.758826728169,2.8492291845324904
"Fc1ccc([C@H]2C[NH2+]CC[C@@H]2c2cc(Br)cs2)cc1
",3.4842,0.8422879916600001,4.245107743765727
"CO[C@@H](C)c1nc(C)c(C(=O)N(c2ccc(C#N)cc2)C2CC2)s1
",3.8398,0.8025498377689999,3.194845665119168
"COc1cc(Cl)ccc1C(=O)NCCCc1nc(C)no1
",2.40262,0.82931957793,2.0786650024399917
"CC(=O)Nc1ccc(CCNC(=O)c2cnn(C(C)C)c2C)cc1
",2.70332,0.851969875446,2.105797838955052
"Cc1cccc(NC(=O)[C@@H](C)Sc2nnnn2-c2ccc(Cl)cc2)c1
",3.74342,0.6695247935549999,2.4274732670093275
"C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1C1CCCCC1
",4.18192,0.43989704812,2.7775200446782566
"CC(C)CC(C)(C)C(=O)NC1CCN(c2ccccc2)CC1
",3.8439,0.867701987675,2.1699354631136174
"Cc1ccc(C)c(-c2nn(Cc3noc(C(C)C)n3)c(=O)c3ccccc23)c1
",4.2350400000000015,0.5127533262889999,2.4313341269411435
"CCOC(=O)CSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
",3.7881,0.574042068217,2.4823416207920275
"CC(C)S(=O)(=O)CC(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",-1.0086,0.7109437199699999,4.464165968533377
"O=C(N[C@@H]1CCOc2ccccc21)N1CCc2cc(F)ccc2C1
",3.4172,0.854596064571,2.671009940843444
"Cc1noc(C)c1C[C@H](C)C(=O)NCc1ccc([S@](C)=O)cc1
",2.5238400000000003,0.879587477215,3.2282659058823784
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1cc(-n2cnnn2)ccc1F
",2.28894,0.751743161144,3.0791679334696282
"O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCC(n2cc(C3CCCCC3)nn2)CC1
",1.8594,0.847927179148,3.179027257609452
"CC[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(OC)cc1
",3.2262,0.7744327111210001,2.5760428189711657
"C[C@@H](NC(=O)[C@H]1CCCO1)c1nc2ccccc2n1Cc1ccc(F)cc1
",3.5799,0.7314656236879999,2.8561707760652446
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl
",2.92162,0.857067967843,1.922473957324568
"O=C(Nc1ccc([N+](=O)[O-])cc1Cl)N1CCOC[C@@H]1C1CC1
",2.8909,0.678172789623,2.8560947761515134
"Cc1ccc(-c2nnco2)cc1NC(=O)N1CCC[C@H](O)C1
",2.03362,0.8895982594670001,2.8270418127215
"CC(=O)N1CC[C@H](C(=O)NNC(=S)NCCc2cccs2)C1
",0.6543,0.564534167949,2.7942805223989198
"COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
",3.695,0.47583597754,2.1607754638652032
"Fc1ccc2ncc(I)n2c1
",2.0780000000000003,0.667082680811,2.8803080286049223
"CCCCOC(=O)c1scnc1C1CC1
",2.9774,0.565328923725,2.554408942979741
"N#Cc1cccc(-c2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1
",4.328880000000002,0.48348081134,2.34848645930823
"CC(C)[NH+]1CCN(C(=O)c2csc3nc(-c4ccc(Cl)cc4)cn23)CC1
",2.4653,0.746818882615,3.4185005913347624
"O=C(Nc1ccccc1OC(F)F)N1C[C@H]2CCCC[C@H]2C1
",3.9419,0.887288479934,2.8870604791062884
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CC[NH+](C)Cc1ccco1
",2.12564,0.6864411262350001,3.482924868075328
"CS(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
",0.4205,0.721427130051,2.3143544894636623
"CN1O[C@H]2CCOC(=O)[C@H]2[C@@H]1c1ccccc1
",1.5364,0.696035244384,3.4752271977766047
"CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NC2(C)CCCCCC2)C1
",1.7339,0.7951290965369999,2.9799593274096754
"CN(C(=O)c1cccc(C[NH+](C)C)c1)C1CCC1
",0.9556,0.8541265177240001,3.0703045939667977
"CCc1cccc(C)c1NC(=O)C[NH+](C)C[C@@H](O)C1CC1
",0.78152,0.70676939573,3.959514345590568
"CCCC(=O)N[C@H](CC)c1c(C)nn(C)c1C
",2.4043400000000004,0.8546884591509999,2.8063050373753
"COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3cccc(Oc4ccccc4)c3)C2=O)c1
",3.5995,0.566955248043,2.670617814160604
"CS[C@@H]1CCC[C@H](NC(=O)NCCc2cccc(C(=O)N(C)C)c2)C1
",2.9043,0.810057232924,3.082364182272
"COc1cc(C)c(-n2cnc3ccccc32)cc1C
",3.65094,0.6773389903839999,2.01738227685785
"CCOc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)c(C)c2)cc1
",4.32206,0.5773782493940001,2.0313502905243954
"Cc1cnc(SCC[C@@H]2CCC[C@]2(C#N)NC2CC2)nc1
",3.0817,0.638250743556,3.97814228081324
"CCc1nn(C)cc1CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1
",1.8089,0.760314564084,2.6625891470104115
"CCc1nc(C(=O)N2CC[C@H](C)C[C@@H]2C)nn1-c1ccccc1Cl
",3.7437,0.8255818377869999,3.177503106162135
"C[C@]12CCC(=O)N1[C@@H](C(=O)NC[C@](C)(O)c1ccsc1)CS2
",1.5258,0.880216970716,3.984200621345776
"Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(C)C)cc1C
",1.6961400000000002,0.876077360035,1.9879770470055969
"COc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)cc1
",4.17842,0.421250749644,2.733317630884555
"CCc1nn(C)cc1C[NH2+][C@@H](C)c1cc(C)sc1C
",2.48544,0.894811611799,4.121624499650976
"C[C@@H](NC(=O)CN1CCOc2ccc(Cl)cc21)c1cccc(C#N)c1
",3.2878800000000004,0.897959268207,2.690316170584625
"O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2cc(Br)ccc2o1
",2.1122,0.895772969237,2.8014191410360705
"C[C@@H]1OCC[C@@H]1[C@H]([NH3+])c1ccc2c(c1)OCCCO2
",1.5559,0.889668093782,4.0976847357128845
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C1
",1.6399,0.8230805129950001,3.8743337515965113
"O=C(NCCc1cccs1)c1n[nH]c2c(Cl)cccc12
",3.2503,0.764580485543,2.3432659280174324
"COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)C(F)(F)F)CC2
",3.414,0.732194996948,3.1045008875858526
"CC[C@@H](C)NC(=O)N1CCC(Nc2ccccc2OC)CC1
",3.0796,0.868108553352,2.416311787907606
"C[C@H]1CN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)C[C@H](c2ccccc2)O1
",4.541,0.590322449435,3.201832800453788
"COc1ccc2oc([C@@H](C)NC(=O)[C@@H](C)c3ccsc3)c(C)c2c1
",4.79222,0.692456433709,3.2338445527752224
"C[C@@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1
",4.247,0.7017566034110001,2.445029648141995
"CCc1nnc(-c2ccc(NC(=O)C(=O)N[C@@H]3CCC[C@@H](CC)C3)cc2)o1
",3.3225,0.7729425099959999,3.023533013827484
"CC[NH+](CC)[C@H](CNC(=O)N1CCC[C@@H](O)C1)c1ccccc1
",0.8187,0.7384146184929999,3.915983640455497
"CCOc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
",4.3636,0.621214868362,2.102359353393414
"Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1
",1.8898,0.8425534992489999,2.1071365439999425
"Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1Br
",4.66322,0.81686881311,1.5220754259919147
"O=C(CN1CCN(C(=O)c2ccccn2)CC1)Nc1cccc(F)c1
",1.6172,0.924882625087,1.8694146977151025
"C[C@H](CO)CSc1nc(Cl)ncc1F
",1.9896,0.496056686421,3.3414864906195945
"COC[C@@H](C)Oc1ncnc(OC)c1N
",0.4811,0.78162613634,3.0971630189915684
"Cc1cc(N[C@@H](C)c2ccc(Cl)cc2Cl)ccc1N
",5.0571199999999985,0.7452496647329999,2.4201292333787863
"CN(CCN(C)C1CC[NH+](C)CC1)C(=O)c1cccc2ccccc12
",1.5207,0.902303111133,3.1956748548115304
"CC(=O)c1cccc(OC(=O)[C@H]2Cc3ccccc3S2)c1
",3.5116,0.482659194366,2.679018229813068
"Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)C(C)(C)C)nc12
",5.2324199999999985,0.607655123926,2.4920726408589164
"C[C@H](OC(=O)C(C)(C)F)c1nc2cc(Cl)ccc2n1C
",3.579,0.793611649645,3.0273422335096347
"COc1ccc([C@@H](O)C[NH2+][C@H]2CC[C@H](C)c3ccccc32)cc1OC
",2.9392,0.8408740992910001,3.9182697290446127
"CCOC(=O)[C@H](F)[C@@H](C)N[C@@H]1CCOC1
",0.6546,0.702256528788,3.745552393850888
"CC[C@@H]1CCC[C@](CCCCCO)(C(=O)[O-])C1
",1.8756,0.696599864707,3.673161477900842
"CN(C)C(=O)CCNC(=O)c1ccccc1-c1nc(C(C)(C)C)no1
",2.2422,0.900642595979,2.3066577972626163
"C[C@@H]1Oc2ccc(NC(=O)c3n[nH]c4ccccc34)cc2NC1=O
",2.5346,0.67416273969,2.7262455739060325
"CCOc1nnc(CS[C@@H](C)[C@H](C)O)s1
",1.9393,0.838272633956,3.8656293401605977
"Cc1cc(C)cc(C(=O)NC[C@@](O)(c2cccs2)C(F)(F)F)c1
",3.54484,0.870873807176,3.0507086007170137
"C[C@H](O)[C@@H]1CCc2cccnc21
",1.4922,0.6866949079019999,3.2672632987119865
"C[C@H]1C[C@@H]1C(=O)N1CCOc2ccc(F)cc21
",2.2071,0.748611790508,2.978573589193804
"CC[NH2+][C@@H]1c2cc(Br)cc(F)c2C[C@@H]1C
",2.4048,0.852019348891,4.537849978059284
"O=C(CC1CCCCC1)Nc1ncn(Cc2cccnc2)n1
",2.6303,0.91783978956,2.2839915228672307
"CC(C)[C@@H](CO)NC(=O)/C=C/c1ccc(Br)cc1
",2.5954,0.819018268959,2.6077489521702986
"CCc1ccc(N(CC(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
",1.10962,0.77749659424,3.0135384257947297
"CCc1cccc(CC)c1NC(=O)c1cnn2cc(Br)cnc12
",3.8689,0.731187206892,2.3835066368791584
"CCCNc1ncc(CN2C[C@@H]3CCC[NH+]3C[C@@H]2C)s1
",1.2164,0.8669447281489999,4.9082344040736565
"Cc1cc(C)cc(N/C(=N\C(=O)c2cccc(Br)c2)[N-]Cc2c(C)nn(C)c2C)c1
",5.59848,0.391241890027,3.2162047092905546
"Cc1cccc([C@H]2CCCN2CN2C(=O)C(=O)N(CC(C)C)C2=O)c1
",2.53622,0.607769409032,2.8687295579321224
"CC1=C(C2[NH+]=c3ccccc3=[NH+]2)[C@@H](NC(=O)C2CCCCC2)N(C[C@@H]2CCCO2)[C@@H]1C
",-1.3511,0.5413925355879999,4.871242153133424
"Cc1cccc(/C=N/NC(=O)COc2ccc(C)cc2C)c1
",3.14096,0.671262028961,1.8893146723232324
"CCc1ccsc1[C@H]1CCCCC[NH2+]1
",2.489,0.771385675367,4.341361517774724
"COc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1OCc1c(C)noc1C
",4.62004,0.633247007654,2.143998007712144
"Cc1ccc([C@H](CNc2cnn(-c3ccccc3)c(=O)c2Cl)N2CCOCC2)cc1
",3.67972,0.6359108281,2.7628720638697497
"CC1(C)CN(CCNS(=O)(=O)c2ccccc2)CCS1
",1.7923,0.906534738418,2.479884751435394
"Cc1ccc(N2C[C@H](C(=O)N3CCN(c4nccn4-c4cccc(Cl)c4)CC3)CC2=O)cc1C
",3.84424,0.554393884642,2.9222118397896377
"Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)o2)o1
",2.76992,0.752541914972,2.4441613114353733
"CCc1nnc2n1CCN(C(=O)[C@@H]1CC(=O)N(C(C)C)C1)C2
",0.4396,0.829313989538,3.1022362641716903
"C[NH+](C)[C@H](CNC(=O)CCc1c[nH]c2ccccc12)C1CCCCC1
",2.3101,0.7115701327339999,3.4113331532498474
"C[C@@H]1COC2(CCN(C(=O)[C@@H]3CCO[C@@H]3C)CC2)O1
",1.1654,0.7256275039110001,4.3639043101287465
"CCc1cccc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1
",3.50742,0.8155068759540001,2.4969407930968157
"C[C@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1
",2.7038,0.937580310497,2.5823474510528364
"CCN(C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc(C)cc1C
",4.0925400000000005,0.784263140926,2.108298825606969
"O=S(=O)(c1cc(F)c(F)cc1F)N1CCN(c2nccc(-c3ccco3)n2)CC1
",2.6648,0.597204339618,2.488029461858936
"C[C@@H](NC(=O)C(=O)Nc1ccc(-n2cnc3ccccc32)nc1)c1ccncc1
",2.6314,0.523433923692,2.7975910693636603
"COc1ccc2c(c1)[C@H]([NH3+])[C@@H](N(C)c1ccccc1)CC2
",2.4294,0.939441247258,3.3992553577363167
"Cc1cc(Oc2ncnc(N3CCCC3)c2N)ccc1Cl
",3.41312,0.9220171175700002,2.233725928124477
"CCc1nc(-c2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c(C)s2)no1
",3.80882,0.65736720445,3.0709572179172664
"CC(C)(C)OC(=O)[C@H]1[NH2+]C[C@@H]2CCC[C@@H]12
",0.69,0.661294059176,4.640966277528187
"COc1ccccc1CC(=O)NNC(=O)c1ccc(C)[nH]c1=O
",0.69562,0.735560706552,2.117631359512295
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)NCC(C)C)C1
",1.4834,0.653078709707,3.077524427383902
"O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
",4.006,0.58039121658,2.1729518930509606
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N(C)CCN1CCOCC1
",2.23832,0.820145624794,2.289167162503837
"C[C@@H]([NH+](C)[C@@H]1COC[C@@H]1C(=O)[O-])C1(C)CC1
",-1.5454,0.670534602974,5.645316833000402
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)COc1cccc(N)c1)CC2
",-0.0744,0.7891725617550001,4.939806114959651
"C/C(=N/OCc1ccc(F)cc1Cl)c1cnn(C)c1
",3.1534,0.629011654463,2.4822593934519475
"CCOc1cc(CO)cc(Br)c1OCC(C)(C)C(=O)[O-]
",1.495,0.817288886304,2.7962972177426706
"Cn1cc([C@@H](O)C[NH2+][C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cn1
",1.2317,0.8806300220700001,5.568140335902102
"COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(CNC(=O)NC(C)C)cc1
",4.4526,0.644467920316,1.9748984171395316
"COc1ccc(O)c(C[NH2+][C@@H]2CCCOc3c(C)cc(Cl)cc32)c1
",3.33992,0.874231071586,3.675472074004399
"C[NH+](C)CCNC(=O)C1CCN(C(=O)c2ccc(-n3cccc3)nc2)CC1
",-0.0148,0.772936867017,3.033992495304555
"CNc1ccc(/C=C/C(=O)c2ccc(SC)c(OC)c2)cc1[N+](=O)[O-]
",4.2631,0.251111661777,2.384283343200055
"Cc1ccc(Cc2nc(C(=O)O[C@H](C)C(N)=O)cs2)cc1
",2.07292,0.861013763842,2.578815126364791
"O=C(COc1ccccc1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1
",4.9752,0.573035044254,1.8288501413354776
"O=C(CCc1ccsc1)NN1Cc2ccccc2C1
",2.7277,0.923296517295,2.419454163304737
"Cc1n[nH]c(C(=O)NCCC2CCCCC2)n1
",1.81332,0.843031151412,2.6129102239127686
"Cc1nn(Cc2ccccc2)c(Cl)c1C[NH2+]C[C@@H](O)C1CCOCC1
",1.74412,0.792204246223,3.610329307096002
"C[C@H](C(=O)N(C)Cc1nccn1C(F)F)n1cccn1
",1.6943,0.84553128535,3.298139705471636
"CCCc1cc(NC(=O)NCc2ccc(OC)c(O)c2)n(C)n1
",2.4085,0.7630648010600001,2.288014772973833
"CC1CCC([C@@H]([NH3+])[C@@]2(C)CCCO2)CC1
",1.9923,0.7503816753229999,4.247133976987186
"CC(C)c1ccc(CCNC(=O)C[NH+](C)[C@@H]2CCSC2)cc1
",1.4889,0.8054610505490001,3.9531825634735354
"C[NH+](Cc1ccccc1F)CC1(CS)CCC1
",1.9405,0.744580180586,4.098609914625708
"CS(=O)(=O)[C@H]1CCC[C@H](n2cnc(C[NH3+])n2)C1
",-0.4517,0.8258091673819999,4.424447893612789
"CC[C@@H]1CCC[NH+](C[C@@H]2CSc3ccccc32)CC1
",2.9709,0.880463306196,4.683615799648949
"CCNC(=O)NC(=O)[C@H](c1ccccc1)N(C)Cc1nnc(C2CC2)n1C
",1.7113,0.780164845126,2.9298185712189184
"C[C@H](NC(=O)CCSc1ccccc1)c1ccc2c(c1)NC(=O)CO2
",3.3771,0.763849213606,2.67221584555754
"C[C@@H]([NH3+])c1ccccc1Nc1ccc2nccnc2n1
",2.0713,0.7636890110819999,3.2764833225442165
"CC[C@@H]1CN(CC(=O)N2CCC(C(N)=O)CC2)c2ccccc2O1
",1.3879,0.914027288968,2.7341372323754403
"COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c(OC2CCCC2)c(OC)c1
",3.4709,0.730411059568,2.9439951866035337
"CN(C)C(=O)Sc1ccc(NC(=O)C[C@@H](O)c2ccccc2)cc1
",3.5225,0.795577117338,2.5985517187670126
"O=C(CCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",2.705,0.645704318992,2.3437086985088165
"Cc1ccc(NC(=O)c2ccc3c(c2)nc(C)n3C)cc1C(N)=O
",2.54134,0.7747930453380001,2.0371943424515564
"CC(=O)Nc1ccc(C[NH2+]Cc2cccc(Cn3nc(C)cc3C)c2)cc1
",2.7702400000000003,0.6740552794079999,2.837071416383477
"O=C(Nc1cnc2ccccc2n1)c1cc2c([nH]c1=O)CCCC2
",2.4492,0.758672141849,2.3783339028911183
"CC(=O)Nc1cccc(NC(=O)N[C@H](C)C(C)(C)c2ccccc2)c1
",4.1328,0.7369834672050001,2.532274039537473
"Cc1ccc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])sc2c1
",1.87552,0.88230662677,3.448997203672045
"C#CCN(CC#C)C(=O)C[C@@H](C)c1ccc(CC)cc1
",2.8376,0.720703407009,3.0612294956814257
"CCCC(=O)N[C@@H]1CCCN(c2cccc(C(=O)OC)n2)C1
",1.7533,0.845517864216,2.6169246911334114
"C[C@@H]1[C@@H](O)c2cccc3c2[C@@H]1CCC3(C)C
",3.5247,0.686875616412,3.753389232571665
"CCC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Sc2ccc(OC)cc2)C1
",0.8019,0.8221666867630001,4.4684326328341015
"C[C@H](CCS)CCOc1cc(F)c([N+](=O)[O-])cc1F
",3.5979,0.4623428828890001,3.086713100416726
"CC1(C(=O)N(CC[NH+]2CCCCC2)C[C@H]2CCC[NH+](C3CCCC3)C2)CC1
",0.9214,0.688990511615,5.511280835236843
"CC(C)C[NH+](C)CN1C(=O)N[C@]2(CCCN(Cc3ccccc3)C2)C1=O
",0.7012,0.748342306605,4.324943654905292
"Cn1cc(C(=O)N2CCC(C[NH+]3CCCC3)CC2)c(C(C)(C)C)n1
",1.2485,0.915223685969,3.7459492219004655
"CC(C)Nc1ccc(C(=O)N(Cc2ccco2)C[C@H]2CCCO2)cn1
",3.3163,0.820345724447,2.8555158455575387
"Cc1cc(NC(=O)c2cnn(C(C)C)c2C)ccc1N(C)C
",3.39914,0.922503042098,2.2949251824801067
"C[C@H](Sc1nccn1C)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2
",2.0202,0.812321921026,2.766255498861982
"CS(=O)(=O)c1cccc(NC2CCCCCC2)c1[N+](=O)[O-]
",3.133,0.516887237771,2.3191534347557763
"O=C(Cc1cccc(O)c1)N1CCC[C@H](c2nc3ccccc3o2)C1
",3.4821,0.777507490809,2.624231440921079
"CCC[NH2+][C@H](c1cc(OC)cc(OC)c1)[C@H]1CCOC1
",1.7548,0.8336031338519999,4.003096642007327
"Cc1c(C(=O)OCc2nncn2C2CC2)sc2ccccc12
",3.49312,0.676396489505,2.483483796747196
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)c2cn(Cc3cccnc3)nn2)CC1
",0.6618,0.8198407571690001,3.0685965490131317
"COc1ccc(C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1O
",-0.0949,0.79914775091,2.7984950913669513
"CCc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC)cc1
",4.0762,0.56858058206,2.7382118948796084
"Cc1cc(C)c(O)c(C(=O)N(CCO)Cc2ccsc2)c1
",2.7052400000000003,0.8885788158910001,2.3513696151271297
"C[C@@H](C#N)CNC(=O)N1CCCCC1
",1.34158,0.7304846867129999,2.651920934718005
"COc1ccccc1C1([NH3+])CCCC1
",1.7064,0.766546047817,2.9006205856921383
"CCCn1ncc(C(=O)N[C@H](C)c2ccc3c(c2)CCCO3)c1C
",3.41752,0.896679599842,2.7615566893890144
"O=C1COC(=O)c2ccccc2N1
",0.7955,0.605734971092,2.090495051464126
"CC(C)OCCCNC(=O)c1ccc2c(c1)N(C)C(=O)[C@@H]1CCCCN21
",2.5668,0.791483382779,2.796862170498932
"CNS(=O)(=O)c1ccc(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
",0.2754,0.619185954933,3.969211769467412
"O=C(Nc1ccc(F)c(Br)c1)c1scnc1C1CC1
",4.1744,0.8747328886839999,2.4952460407668973
"Cc1ccc(NC(=O)N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)s1
",3.07802,0.6458433670170001,3.0291336124659387
"CNc1ncnc(NC[C@H]2CCCO2)c1[N+](=O)[O-]
",1.0174,0.604387683235,2.9593691756443055
"CC[C@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N1[C@@H](C)CC
",1.5465,0.817679456215,3.829659315117002
"CC(C)c1cc(Br)cc(C(N)=O)c1Cl
",3.3248,0.8685497327959999,2.3313036626152144
"CCCN(CC#N)C(=O)[C@H](C)c1ccc(Br)s1
",3.3762800000000004,0.766891355839,3.3097462413886785
"Cc1ccccc1C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1C
",2.99644,0.866397322729,1.933570566227781
"Cc1cc(C#N)ccc1OC(=O)[C@H]1CCO[C@H]1C
",2.1971,0.593411669561,3.2897103940652936
"COc1cc(C[NH2+][C@@H]2CCC[C@H](C)C2)ccc1OCc1ccncc1
",3.3113,0.825540014335,3.6564425203722535
"CC(C)(C)c1noc2ncc(C(=O)[O-])cc12
",0.8838,0.721890017642,3.2513838957418932
"CCCOc1ccc(/C=C/C(=O)Nc2cn[nH]c2)cc1OC
",2.859,0.765264623167,2.2623673132307136
"Cc1ccc(-c2ccc(CN3CCO[C@H](C(N)=O)C3)s2)cc1
",2.40962,0.942380821511,2.7155275270072146
"NC(=O)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1)C(=O)[O-]
",-2.6173,0.468931428653,4.286843022789592
"Cc1ccc2c(c1Br)/C(=N/NC(=O)C1[C@H]3CCCC[C@@H]13)C(=O)N2
",2.96612,0.772039496376,3.85933195031551
"Cc1ccccc1C(=O)N[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)C(C)C
",2.38522,0.92133493504,2.987787111509208
"OC1(C(F)(F)F)CC[NH+](CCCOc2ccccc2)CC1
",1.4276,0.815351474807,3.6005450545912305
"CCC[NH2+][C@H]1CC[C@@H](N(C)C[C@@H]2CCCO2)C1
",0.9917,0.761964060642,4.620504748797012
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)OCCn2cccn2)cc1
",2.3346,0.831785338271,2.7907173682661472
"C[C@@H](Oc1ccccc1)C(=O)N/N=C/c1ccc(N(C)C)cc1
",2.6702,0.656403629963,2.3860532580943747
"COc1ccc(CSc2nnc(Nc3ccc(Cl)cc3)c(=O)n2C)cc1OC
",3.8818,0.564111762759,2.160787291498105
"O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)c1c[nH]c2ccccc12
",4.5449,0.509755262393,2.3340845417196783
"CC(C)(C#N)NC(=O)c1cc(Cl)sc1Cl
",3.08688,0.879925038506,2.785830160224036
"CN(C)c1cc(CNC(=O)C2CCC2)c2ccccc2[nH+]1
",2.1362,0.938113233028,3.1834472710188706
"C=CCNC(=O)COc1c(F)cc(CO)cc1F
",1.1381,0.760828028099,2.3492590680641285
"CCCCC(=O)N1CCC[NH2+]CC1
",-0.0277,0.677878283039,3.568339957909034
"C[NH+](CCC(C)(C)O)[C@H]1CCN(c2ccccc2Cl)C1=O
",1.121,0.86691283221,4.146022037898261
"COC(=O)c1cccc([N+](=O)[O-])c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
",2.43152,0.391100365508,2.3377156837700848
"CC(C)=CC[C@@]1(C(=O)[O-])CCC[C@H](C)C1
",2.2891,0.67019256366,3.966290625338834
"CC/[NH+]=C(/NCC(=O)N1CCCC1)N[C@H]1C[C@@H]1c1c(F)cccc1F
",0.0788,0.53435130003,3.950893016817736
"C#CC[C@@H](C)OC(=O)c1ccnc(C2CC2)n1
",1.9226,0.588908250409,3.324792566016871
"Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CCCC2)cc1
",4.2221199999999985,0.64486837244,2.210522165634225
"COC(=O)[C@@H]1CCN(C(=O)Cc2ccc(C)c(OC)c2)c2ccccc21
",3.23962,0.779482697836,2.6671692305621555
"C=C(C)COc1cccc(C[NH2+]Cc2ccc(C)cc2)c1
",3.21352,0.7634937200990001,2.8974713127398615
"CC(=O)NCCCSc1nnnn1Cc1ccco1
",0.9327,0.60893089551,2.391687544923119
"Cc1ccc(-c2n[nH]cc2CN2CCNC(=O)[C@@H]2C(C)C)cc1
",2.34152,0.911779080264,3.2577112462600555
"COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
",2.373,0.818557407134,1.7832658219778832
"Cc1nc(C)c(C(=O)N(Cc2ccco2)C2CC[NH+](C)CC2)o1
",1.20394,0.931275874738,3.765167465281525
"CC(C)CCN(C(=O)Nc1ccccc1CN1C[C@@H](C)O[C@H](C)C1)C1CC1
",4.3382,0.7409251990719999,3.092938160680632
"Brc1ccc(-c2cn3ccccc3n2)s1
",3.8253,0.640968094382,2.3959635383843363
"O=C(NO[C@@H]1CCCCO1)[C@H]1C[C@@H]1c1ccc(F)cc1
",2.5036,0.860395397245,3.336006022110792
"Cc1noc(C)c1C[NH+](Cc1c(C)noc1C)C1CCOCC1
",1.66038,0.914998269128,3.764125808476792
"CCC[NH2+][C@]1(C(=O)[O-])CCC[C@H](n2ccc(C)n2)C1
",-0.23128,0.825580897214,4.9046238012931065
"COC(=O)c1oc2ccccc2c1N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
",5.4238,0.385646873289,2.501774284201957
"Cc1ccc(C[NH+]2CCNC(=O)[C@H]2CC(=O)N(C)CC2(CO)CCC2)cc1
",-0.11058,0.642839451725,4.382988006834476
"Cn1cc(C(N)=O)cc1C(=O)N1CCOC[C@@H]1C1CC1
",0.375,0.886183145507,3.1230840411359715
"Cc1c([C@H](C)NC(=O)c2ccccc2S(C)(=O)=O)oc2ccccc12
",3.63572,0.753199524595,2.62109811980503
"C[C@@H]([NH3+])c1ccccc1N(C)CC(C)(C)O
",1.1966,0.815387975308,3.5382592385753835
"Cc1ccc(C(=O)NCCNC(=O)/C(C#N)=C/c2cc(C#N)n(C)c2C)cc1F
",2.1059,0.446508387338,2.6657969565747788
"O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)Nc1cc2ccccc2oc1=O)c1ccc(Cl)cc1
",5.2138,0.376370261742,2.9166576385846845
"Cc1cc(C)c2nc(C)cc(C[NH+]3CCC[C@@H]3c3ccccn3)c2c1
",3.47506,0.778453651418,4.205201819634636
"CCc1cccc(Oc2ccc(NC(=O)c3cn4cccnc4n3)cn2)c1
",3.7313,0.570292356384,2.403801521721176
"COc1ccc([C@H]2Nc3c(C(=O)N[C@H](C)c4ccccc4)cccc3[C@@H]3C=CC[C@@H]23)cc1OC
",6.0213,0.443409210102,3.467973625899262
"O=C(OCCOc1ccccc1F)c1cc(C2CC2)[nH]n1
",2.662,0.653452632683,2.2558751588937085
"O=C([O-])C1CCN(C2=NC(Cl)=NC3=NC=N[C@@H]32)CC1
",-0.7358,0.618999050818,4.398877655469517
"O=C(Nc1nnc(Cc2ccc(Cl)s2)o1)c1cc2ccccc2oc1=O
",3.734,0.520170725464,2.4974202586944294
"COC(=O)C[C@H]1CCCCN1C(=O)c1oc(C)nc1C
",1.84924,0.79519949698,2.970600125052055
"Cc1ccccc1Nc1ncnc(N2CCN(c3ccccc3)CC2)c1N
",3.43742,0.7272127352750001,2.053346604486512
"C[C@H]1C[C@H]([NH3+])CN(CC(=O)NC(=O)c2cccn2C)C1
",-0.7662,0.797055834232,3.8103144557725095
"O=[N+]([O-])c1ccc2c(c1)nc(CSc1nncs1)n2-c1ccc(F)cc1
",4.2166,0.2779710540800001,2.5329125663867385
"C[C@@H](NC(=O)C[C@H]1CCCCO1)C(=O)[O-]
",-0.7998,0.694915487915,3.454570803575232
"CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc3ncnn3c1[O-])C2
",-1.1093,0.695164674774,4.596709164741894
"CCCn1ccn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1=S
",2.81039,0.515011424376,2.8130834687385864
"Cc1cc(N2CCN(C(=O)NCc3ncn(C)n3)CC2)nc(C)[nH+]1
",-0.32716,0.8609848774869999,3.494337102632553
"CC(C)n1ccc(CCNC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)n1
",1.6615,0.817284101948,3.4182286671682918
"COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccn(C)n3)nc12
",2.1989,0.580048323256,2.4630215037430645
"COc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.6077,0.501537770527,4.2601068763431185
"[NH3+][C@H]1CCCC[C@H](C[C@H]2Cc3ccccc3S2)C1
",3.2843,0.800011266056,4.2334384038248265
"CN(C(=O)c1ccnc(OC2CCC2)c1)[C@H]1CCC[C@H]1S(C)(=O)=O
",2.0506,0.814215869123,3.4548307650703904
"C[NH+](C)Cc1cccc(CNC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)c1
",0.3581,0.7888184315960001,3.5515296464625177
"CC(=O)Nc1ccc(C)c(NC(=O)N2CCN(c3ccccc3F)CC2)c1
",3.44662,0.851480283212,1.9212071359270908
"C#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(S(N)(=O)=O)ccc21
",1.3821,0.636525225429,2.7393033830596885
"Cc1cc(C(=O)Nc2cccc(Cn3cccn3)c2)c(C)n1-c1cccnc1
",3.98624,0.556747837932,2.2539596814147984
"COc1cccc([C@@H](CNS(=O)(=O)c2ccc(Br)cc2Br)[NH+](C)C)c1
",2.3843,0.623750716058,3.4825065695394404
"COc1ccc(-c2nc(CNC(=O)c3ccccc3)n[nH]2)cc1
",2.4103,0.758434453356,1.9806970634445589
"O=C(Cc1ccccc1F)N1CCOCC1
",1.227,0.76333487448,1.7559367696627142
"CC(C)CCn1c(=O)c2ccccc2n(CC(=O)N(C)c2cccc(Cl)c2)c1=O
",3.5257,0.606231057397,2.281611844598148
"C[C@@H](CO)CSC[C@@H]([NH3+])c1ccc2c(c1)OCCCO2
",1.4925,0.843047343511,3.845782471966841
"CCN1CCO[C@@H](COc2ccc(F)cc2[C@H](C)O)C1
",1.9785,0.901774777104,2.9845323129153662
"COc1cc2nc(N3CCC[C@@H](CO)C3)nc(N)c2cc1OC
",1.4379,0.889531383029,2.7326523113488133
"Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)NCC[NH+](C)C)cc1
",0.00272,0.787533510258,3.1763854430990666
"C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H](C(N)=O)C1
",2.0852,0.927495561561,2.753158284471532
"CCCCNC(=O)c1ccc(-c2noc(-c3ccc(OC)cc3)n2)s1
",4.0036,0.6238338147829999,2.129870466945873
"COc1ccc(C2=C[C@@H](C(=O)NCc3ccccc3OC)N=N2)cc1
",3.1955,0.8666185163210001,2.950736999403693
"COC(=O)[C@@H](CNC(=O)C(C)(C)C#N)Cc1ccc2ccccc2c1
",2.83748,0.815768359559,2.8764412636177386
"C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C1
",2.249,0.868206228868,4.0893088151253965
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O
",2.2047,0.8159546193089999,3.259725808707608
"Cc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1
",3.65374,0.778638491894,3.1277497298733348
"C[C@H]1CCCN(C(=O)/C=C/c2ccc(C(N)=O)cc2)[C@H]1C
",2.4457,0.867134088373,2.9219703975241154
"O=C(CCc1cccs1)Oc1cccc(N2CCCC2=O)c1
",3.4131,0.614577133824,2.1529928283406026
"COc1ccc(C2=NN(C(=O)CSc3ncnc4ccccc34)[C@H](c3ccco3)C2)cc1
",4.7014,0.302687675711,2.9004747969486813
"CC(C)[C@H](CNC(=O)c1ccnc(OC2CCC2)c1)c1cccnc1
",3.5775,0.816768587989,2.8817480232390125
"CCc1ccc([C@H](COC)NC(=O)N2[C@@H](C)CCC[C@@H]2C)o1
",3.502,0.885041374173,3.600403395620683
"C[C@@H](O)CCC(=O)N[C@H](C)Cn1cc[nH+]c1
",-0.0321,0.735845633826,4.487943289575557
"CCc1nncn1CCNC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1
",3.2103,0.785205453249,2.967128868075328
"CC[NH+](CC)c1ccc(CN[C@H]2CC[C@@H]([NH+](C)C)C2)cc1
",0.398,0.678831034511,5.080625070904505
"C[C@@H](C(=O)NC[C@@H](C)N(C)c1ccccc1)n1cncn1
",1.4802,0.8824630158050001,3.098914249522497
"CC[C@@H](C)CNC(=O)c1ccc(Br)cc1N
",2.8072,0.8303512746259999,2.473574265409013
"CC(C)(CSCCC(=O)[O-])C(=O)[O-]
",-1.3643,0.527415929777,4.02464534441442
"Cc1ccc(C2=Nc3ccc(F)cc3C(c3ccncc3)=NN2)cc1
",3.96302,0.7463534539040001,2.5780291076202677
"COC[C@H](O)CN(C)C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1
",2.2584,0.8621767395659999,2.8499703164206647
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3)CC2)cc1C
",3.35144,0.816637332847,1.8951081363786384
"CC(C)CCNC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12
",3.9067,0.711887967229,2.3352613107773483
"O=C(Nc1ccccc1)c1cc2n(n1)CCN(C(=O)[C@H]1C=NN=C1C1CC1)C2
",1.9442,0.8889282914669999,3.49597215404356
"Clc1cccc2c1SCC[C@@H]2[NH2+]C[C@H]1CN2CCCC[C@@H]2CO1
",2.6936,0.901532121705,4.53828007770848
"Cc1cccc(Nc2ncnc(NC3CCCCC3)c2N)c1C
",4.16384,0.759355011849,2.2161915212255803
"Cc1cc(C)cc(OCCNS(=O)(=O)c2c(C)cc(C)cc2C)c1
",3.5860000000000003,0.7925480539699999,2.1124716205580647
"CCOC(=O)N1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3cccc(F)c3)CC1)C2=O
",0.9159,0.702420724867,3.9841263549413366
"Cc1c(C(=O)O[C@@H](C#N)C(C)C)sc2nc(C(F)(F)F)ccc12
",4.3285,0.746597101713,3.3499896282563704
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CC[C@@H]([N+]3=CCCC3)C2)cc1
",1.96402,0.7803754777709999,3.8435709190755007
"CCOC(=O)Cc1csc(NC(=O)c2cc(Cl)nc(NC)c2)n1
",2.5911,0.609864724876,2.3782484268199884
"CCC(C)(C)C1CCC(NC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)CC1
",3.6921,0.721581277712,2.5149056907519953
"CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(N)=O)nnc12
",1.95,0.542084959166,2.553552509968446
"O[C@@H](COc1ccc(Cl)cc1Cl)CSc1nnnn1C1CC1
",2.8468,0.759398068915,2.8303341204138075
"C[C@@H]1C[C@@]2(CC[NH2+]C[C@@H]2c2cccc(F)c2)CCO1
",2.0617,0.828961940729,4.985941932506369
"Cc1nc(CN2CCS[C@@H](C)[C@@H]2C)sc1C
",3.08574,0.798845654589,3.705314618246886
"CC[C@@H]1CCCCCN1C(=O)N[C@H](C)C(C)(C)C[NH+](C)C
",1.9098,0.8039490571860001,4.144409039054999
"Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@@H]1C[NH+](C)CCN1C)C2
",-0.4481600000000001,0.824105823363,4.4326918282740895
"C/C=C/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.805,0.610307268711,2.3071951859293574
"COc1ccc(CC(=O)N2CCC(OCc3ccc(F)cc3)CC2)cc1
",3.5846,0.77351481671,1.8986571817713536
"O=C([O-])[C@@H]1CCC[C@@H](C(=O)N2CCN3C(=O)NC[C@@H]3C2)C1
",-1.2213,0.728427946412,3.9243183411496365
"CCC[C@@H](CNc1cc(C)c([N+](=O)[O-])cn1)C(=O)[O-]
",0.8763200000000001,0.588175702204,3.4625112904619755
"C[C@@]12CC3CC(N4CC[C@H]([NH3+])C4=O)(C1)C[C@](C)(C3)C2
",1.5782,0.7738135954180001,6.190369810001379
"COc1cc2c(cc1OC)[C@]13CCCC[C@H]1CC(=O)N3CC2
",2.8777,0.8363171174690001,3.8864075060696037
"NC(=O)[C@]1([NH3+])CCC[C@@H]1CCSc1ccccc1F
",1.574,0.81259787974,3.930029606808346
"CC[NH2+]C1CCC(N(C)C(=O)N2CCC(C)CC2)CC1
",1.6646,0.8470843273019999,3.4148858503364927
"C[C@@H](C(=O)Nc1ccccc1C#N)n1nc(-n2cccn2)ccc1=O
",1.5003799999999998,0.785622528419,2.9102398975618744
"Cc1ccc(S(=O)(=O)N/[NH+]=C(/[S-])Nc2ccccc2)cc1
",0.28392,0.335139881965,2.9382037247346453
"Cn1nc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2=O)ccc1=O
",0.7057,0.915643323525,2.626581123778156
"O=C(CCc1nc[nH]n1)NN1Cc2ccccc2C1
",0.7843,0.862685826491,3.101045921546495
"COC(=O)c1ccc(COc2cc(N)ccc2C)nc1
",2.33782,0.6834798788490001,2.016174586600229
"O=C(c1ccn(C(=O)c2ccc([N+](=O)[O-])cc2)n1)N1CCCCC1
",2.1059,0.637064424256,2.248853165980968
"COc1cccc(/C(C)=C/C(=O)N2C[C@H](C)OC[C@@H]2C)c1
",2.7343,0.799093219892,3.155402227762844
"C/C=C/C[S@@](=O)CCC(=O)N[C@@H](C)c1ccccc1
",2.5787,0.7779143191519999,3.2292888230637886
"Cn1ncc2c1CCC[C@H]2[NH+](C)CCN1CCCc2ccccc21
",1.765,0.933660487599,4.100005969865595
"CCC1(CNC(=O)NC[C@@H]2CCC[NH+](C)[C@@H]2c2cccs2)CC1
",2.2033,0.734761148159,4.613685323096574
"CC(C)CNS(=O)(=O)N(C)CCC#N
",0.32228,0.7150007209229999,2.6422728933844457
"CCCn1ccc2cc(NC(=O)c3sccc3S(=O)(=O)N3CCCCC3)ccc21
",4.5397,0.595471333306,2.361577803819649
"CC[C@H](CCNC(=O)Nc1cccc(C#N)c1)NC(=O)Nc1cccc(C#N)c1
",3.54186,0.562253670214,2.77418150088336
"Cc1cc(F)cc2c(N3CC[C@@](O)(C(F)(F)F)C3)c(C#N)cnc12
",3.0575,0.8020484615610001,3.4740075908857087
"COc1ccc(Cl)cc1N(C)C(=O)Cc1cccs1
",3.6156,0.8400747759280001,2.1377435734229198
"COc1ccc(-n2nc(SCC(=O)Nc3ccc(C)cc3Cl)ccc2=O)cc1
",3.93372,0.596424405679,2.15413062158574
"C[C@@H]1CC([NH+]2CCC(N(C)c3cccnn3)CC2)C[C@@H](C)C1
",1.7848,0.930690892332,4.744792347238158
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1
",0.9916,0.711383795839,3.799489457383928
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(Oc3cnccn3)CC2)cc1
",1.6169,0.589518728535,2.329090889481085
"C[C@@H](NC(=O)/C(C#N)=C/c1ccc(N(C)C)c(Br)c1)c1ccccc1
",4.29948,0.578820784111,2.733274039537473
"CC(C)c1ccc(C[C@H](C)[NH2+]C2CCN(c3nccs3)CC2)cc1
",3.4299,0.85270145799,3.59132517256824
"CSCC[C@H](C)N(C)C(=O)NC1CCC([NH+]2CCCCC2)CC1
",2.1494,0.778670293636,4.385540121999702
"CS(=O)(=O)N1CCC[C@H](C[NH+](CCC(F)(F)F)C2CCC2)C1
",1.0478,0.793941766216,4.4101306225221935
"Cn1cnnc1COc1cccc(C(=O)NCc2ccccc2)c1
",2.3241,0.757060967238,1.9857815951988087
"COc1ccc([C@@H](C)NC(=O)N[C@@H](C)Cn2cccn2)c(OC)c1
",2.3492,0.816599707972,2.962515735324017
"NC(=O)N1CCCN(C(=O)c2ccc(-c3ccc(Br)cc3)s2)CC1
",3.4042,0.811345383906,2.170296604894995
"C[NH+](C)Cc1ccccc1[C@H]1N[C@@H](C(=O)[O-])C(C)(C)S1
",-0.4368,0.820764353404,4.835975994234048
"CC(C)(C)c1ccc(OCCCCN2C(=O)C(=O)c3ccccc32)cc1
",4.3726,0.5490606460490001,1.9994415021085492
"Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(Cc2ccc(F)cc2Cl)n1
",4.14174,0.498857596193,2.751805177798758
"C[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](Cc2cnn(C)c2)C1
",1.2361,0.844760128337,3.684465257068212
"CC[C@H](C)NC(=O)Cc1csc(Nc2ncccn2)n1
",2.1339,0.855144341412,2.7455889067966273
"COC(=O)[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1F)c1ccc(C)cc1
",3.26812,0.8353531079690001,3.0173626527406343
"C=CCNC(=O)c1ccc(NC(=O)NC[C@H]2CCCO2)cc1
",1.9029,0.706567800984,2.475589065468752
"Cc1csc2nc(CN(C)CC(C)(C)C[NH3+])cc(=O)n12
",0.76432,0.900440361372,3.38626707744272
"O=C(CCSc1ccc(F)cc1)NNC(=O)NCc1ccncc1
",2.2335,0.553562381254,2.1637391585050683
"O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1c1nc2c(ccc3ccccc32)s1
",2.5994,0.6687110114720001,3.3779197586854703
"COc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
",3.1366,0.612325433759,3.0224633571867567
"CC[C@@H](C)[C@@H]([NH2+]C)c1ccncn1
",0.757,0.755381100046,4.4198307180822045
"Cc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccccc1F)S2
",3.26252,0.709986052345,3.210869677164148
"CC[C@@H](Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1cc(C)ccc1C
",3.15974,0.465976906857,3.41026884714144
"CCC([NH3+])(CC)C(=O)N[C@H](C)c1ccco1
",1.2575,0.8008799633470001,3.728019703691662
"CCn1c(=O)oc2cc(-c3noc(COc4ccccc4)n3)ccc21
",3.2434,0.546896097995,2.2287759990849665
"CC(C)CCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@H]1c1cccc(F)c1
",3.9662,0.788566882664,3.1240103967185666
"CCCN1C(N)=[NH+]C[C@@H]1c1ccc(Cl)cc1
",0.502,0.822000228452,3.6913930847292296
"O=C(Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)C1CC1
",3.4676,0.589312591955,1.9479682804538532
"C=CC(=O)N[C@H](C)c1nc2ccccc2n1CC(=O)N1CCC(C)CC1
",2.658,0.836489676346,2.7895844044293843
"C[C@@H]1[NH2+]C2(CCCCC2)CO[C@@H]1C
",1.0599,0.606404744856,5.332373497941272
"Cc1ccsc1CNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1
",1.56722,0.874429613052,4.457208931517082
"COC(=O)c1ccc(OCc2nc3ccccc3n2C(F)F)cc1
",3.797,0.6468493680749999,2.06049864109409
"COc1ccc(CN(C)C(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1F
",2.5969,0.5135989659800001,2.0905925673036267
"Cc1cc([C@@H]2CCC[NH2+]2)c(Cl)cc1N
",1.62892,0.6875955870229999,4.343722118149959
"Cc1ccc(C(=O)N/N=C/[C@@H](C)c2ccccc2)c(C)c1
",3.82274,0.650244221761,2.498148777401072
"COc1cc2c(cc1OC)CCN(C(=O)c1cnn(C)c1C)CC2
",1.98672,0.8685527943979999,2.1564913573769307
"O=C1N=C([O-])/C(=C/c2coc3ccccc3c2=O)C(=O)N1c1ccccc1
",2.102,0.654642577488,2.8681875002995585
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CC[NH+](C2CC2)CC1
",0.98802,0.892482924525,4.226860742351701
"C[NH+](C)[C@@H]1CC[C@@H](N[C@@H](CC2CCCCC2)c2ncccn2)C1
",2.1433,0.8476410834810001,4.375131448681667
"CC(=O)Nc1cccc(N[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)c1C
",3.67372,0.6918736271439999,2.7507416113831926
"Cc1nc(C/C([O-])=N/S(=O)(=O)c2ccc3c(c2)CCC3)cs1
",1.63042,0.633304304231,2.942328071826955
"Cn1nccc1C1CC[NH+]([C@H]2CCCN(Cc3ccccc3)C2=O)CC1
",1.3736,0.911922381614,3.951925070504477
"C[C@@H](SC1=NC=NC2=NC=N[C@@H]21)C(=O)NCc1ccc2c(c1)OCO2
",1.4026,0.88997225455,3.911464016684162
"COC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC#N
",3.54388,0.732296314307,3.319105045316931
"COc1cnc(N2CCN(c3cccnc3)CC2)nc1
",1.2068,0.8462178854979999,2.154296760189352
"CCn1cc[nH+]c1C[C@]1([NH3+])CC[C@@H](C)C[C@@H]1C
",1.3014,0.833015323406,5.556253738409223
"O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccno1
",2.8557,0.7931884325190001,2.506298370258902
"Cc1ccc(CC(=O)N2CC[C@H]([NH3+])[C@H](C)C2)cc1C
",1.32484,0.867018538322,3.430960917515056
"COCCNC(=O)/C(C#N)=C/C(C)=C/c1ccccc1
",2.30248,0.373848713501,2.3890613997870425
"Cc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)c(C)c1
",3.61422,0.881559187211,2.3544009552183467
"COc1cccc(-n2c(N)c(C#N)c3ccccc3c2=O)c1
",2.45318,0.785646580597,2.1070521413058643
"CCCNC(=O)c1cccc(C(=O)N[C@H](C)c2nc(C)cs2)c1
",3.08232,0.843906716287,2.4810630362008848
"CCCOCC(=O)Nc1nc2c(s1)C(=O)CCC2
",2.0272,0.833587695331,2.420723118299607
"O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)NCC1CCCCC1
",3.8363,0.681215533302,2.253547100799693
"CC(C)[C@@H]1SC(N/N=C/c2ccc3c(c2)OCO3)=NC1=O
",1.9928,0.686343888906,3.2122359221207595
"CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2
",4.7815,0.7400705241969999,3.4371730327573804
"Cc1cccc([C@H]2CCCCCN2C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1
",3.89272,0.764784860825,3.4632636978304445
"COc1cc(NC(=O)c2cnc(C)cn2)ccc1NC(=O)C1CCCCC1
",3.56472,0.821161807989,2.09782885894092
"Cc1cccc(C(=O)NCc2cccc(OCC(=O)N(C)C)c2)c1C
",2.70044,0.8755788489990001,1.8930278248054044
"CCC([NH3+])(CC)C(=O)N(C)[C@@H](C)c1ccccc1Cl
",2.6601,0.883927684276,3.479653860597722
"CCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1
",2.6501,0.8469613014470001,2.5781207250650735
"OC1=Nc2nc(N3CCCCC3)sc2[C@@H](c2ccc(F)cc2)C1
",4.3961,0.8495473512970001,3.29164491048332
"C[NH2+][C@H](c1cc(F)cc(F)c1)[C@H]1CCO[C@]2(CCOC2)C1
",1.7848,0.929731595021,4.975266679344091
"CO[C@@H](C(=O)NCc1cnn(Cc2ccccc2)c1)c1ccccc1
",2.9353,0.7156584504629999,2.438802989920026
"Cn1nc2n(c1=O)CCN(Cc1ccc(C(F)(F)F)cc1)C2
",1.6164,0.853490243914,2.4958466863166446
"C=CCn1c(C)nnc1SCC(=O)NC(C)C
",1.38922,0.621908809315,2.2992936721415593
"CCc1c2c(nc3cc(C(=O)N4CCCCC4)[n-]c13)CCCC2=O
",2.8995,0.8448146823999999,3.431617419374634
"Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1F
",3.21862,0.922465402172,1.7479612320836644
"CSCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21
",2.68972,0.847061762366,2.9010999128339736
"CC[NH+](CC)C[C@@H](C)NC1=[NH+]CCCC1
",-1.4478,0.542731642787,5.771729596316682
"CCc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)sc1C
",4.71652,0.665631634748,2.0663610953315725
"C[C@H]1CCC[C@H](CC[NH+]2CCNC(=O)C2)C1
",0.2175,0.725044661531,4.9323516071536035
"CCN(CC#N)CCC(=O)Nc1cccc([N+](=O)[O-])c1C
",2.0773,0.4725879538710001,2.3315100171933025
"CN(CCc1cnn(C)c1)[C@H](C(N)=O)c1cccc(F)c1
",1.2601,0.8810364384110001,2.8508132696008652
"C[C@@H]1C[C@@H]1[C@H](NC(=O)NCC1([O-])CCC1)c1ccc(Cl)cc1
",2.6193,0.8725995180439999,3.817341037487012
"COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(C(C)=O)c(C)c1)CO2
",3.39602,0.850148915729,2.553605515887209
"COC(=O)c1ccc(C)c(NC(=O)COc2ncnc3ccc(Br)cc23)c1
",3.50482,0.609469692104,2.1417508606234463
"C[NH+](C)Cc1ccc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)cc1
",2.602,0.750767673635,2.8713316262091464
"CC[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1nc(C)c(C)s1
",2.87754,0.757031207864,3.0333746808795263
"Cn1nc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c1NC(=O)C[C@H]2c1ccccc1
",3.7081,0.473820084498,3.106213367393813
"CNS(=O)(=O)c1ccc(C(=O)Nc2cc(F)ccc2NC(C)C)o1
",2.3994,0.738912983984,2.401988306948599
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc2sccc2c1
",3.716,0.499095084997,2.6822999340717644
"O=C1CNC(=O)N1CCSCc1nc(-c2ccco2)no1
",1.1146,0.637978119823,2.7777417288810966
"COc1cccc([C@@H](CO)NC(=O)c2ccnc(N(C)C)c2)c1
",1.6196,0.8544550800249999,2.5920745746624227
"CCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1
",5.2192,0.411158197287,3.0122217363922195
"C[C@H]1CCC[C@]([C@H](O)c2ccoc2)([NH+](C)C)C1
",1.4064,0.843971733059,4.893765358703823
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@@H](C)CSC)C2)c1
",2.2224,0.745684796249,3.365199250662598
"Cc1ccc(O[C@@H](C)C(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
",1.94042,0.8283232025820001,3.0779076641241367
"Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)c1
",5.491619999999998,0.263267885157,2.462686841410872
"Cc1ccc2[nH]c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nc2c1
",4.51302,0.539853394128,2.6725964496624237
"CCC1(CC)[C@@H](N/C(N)=[NH+]/C2CC2)[C@@H](C)[C@@H]1OC
",-0.0266,0.490950358765,5.210113875522938
"CNC(=O)[C@H]1CCCN1C(=O)CC[NH+]1CCN(c2ccccc2)CC1
",-0.4814,0.787472873579,3.677898537865232
"CCOc1ccc(C)cc1[C@@H](O)c1cscc1C
",3.84534,0.878083086957,2.8996763430651207
"O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)CC2CCC2)C1
",3.4372,0.782435129217,2.4267857333170326
"C[C@@H](NC(=O)NC[C@H]1CC[NH+](C2CC2)C1)c1nc(C(C)(C)C)no1
",0.7945,0.754441873128,4.706847337437127
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1Br
",3.9164,0.508420444686,3.117180596703792
"Cc1nc(-c2ccc(CNC(=O)NNC(=O)c3csc(N4CCOCC4)n3)o2)cs1
",2.14882,0.513188329744,2.7368777462660425
"CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(C)o2)sc2c1CC[C@H](CC)C2
",4.8868,0.396436434067,3.1207765394491322
"Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccc2c(c1)OCO2
",4.07412,0.375762797766,2.437888693371676
"CCNC(=O)NC1(C(=O)NC[C@@H](C)N2CCOCC2)CCCC1
",0.4552,0.675771362056,3.013443790638755
"O=C1c2ccc3c4c(ccc(c24)C(=O)N1Cc1ccccc1)CC3
",3.7346,0.65662027069,2.112355221572436
"CCNC(=O)c1ccc([NH+]2C[C@@H](C)[C@H](C(=O)[O-])C2)[nH+]n1
",-2.8224,0.650135251831,5.680542916251134
"C[C@@H](CCO)CNc1ncnc2ccc(F)cc12
",2.1993,0.855016068074,2.6921356914814094
"COc1ccc([C@@H](C)NC(=O)NCC[NH+]2CCCCC2)cc1F
",1.2633,0.746531425752,3.7984887610529543
"CCc1ccccc1NC(=O)N(C)CC1CCCCC1
",4.293,0.8364053042540001,1.933805673933948
"CC(C)Cc1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1
",4.5572,0.507482073309,2.328104547853112
"CCc1nc(C[NH+](C2CC2)[C@H](C)c2ccco2)no1
",1.5335,0.865571487449,4.488245039803023
"Cc1nc(-c2cccnc2)sc1[C@@H](C)NC[C@H](C)c1c(C)noc1C
",4.57266,0.669716416941,3.4803896767774933
"O=[N+]([O-])c1cccc(-c2ccc(C[NH+]3CCCC[C@@H]3c3ncon3)s2)c1
",3.0164,0.54435956709,4.438794749035014
"Cn1cc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2c1=O
",2.8008,0.5281452973480001,2.2471408200685072
"O=C(c1ccco1)N1CCN([C@H](c2ccccn2)c2nnnn2C2CCCC2)CC1
",2.3236,0.641533804183,3.0150699299323973
"Cc1cccc(NC(=O)c2ccc(=O)n(Cc3ccccc3C)c2)c1
",3.76574,0.767294603182,1.8833656457107697
"C[C@@H](Cc1cccs1)[NH+](C)CC[C@@H]1C[NH2+]CCO1
",-0.4539,0.7480070896809999,5.6131718636886205
"O=S(=O)(c1ccc(F)cc1F)N1CCCCCC1
",2.5295,0.830096281455,1.831578502914992
"COc1ccc(NCC(=O)NN=C2CCCCCCC2)cc1
",3.3236,0.805481228879,2.1119606168021416
"COC(=O)c1ccc2c(=O)n(N)c(SCc3ccncc3)nc2c1
",1.5842,0.335399258783,2.2622493198271223
"C[C@@H](CNc1nccc2occc12)c1nc(-c2ccccc2)no1
",4.0934,0.574199364597,2.937067185851955
"CC1=N[C@H](C(=O)N2CCC(CC(=O)NCCC(C)C)CC2)C(C)=C1C
",2.9569,0.795237931016,3.319535302571113
"CSc1ccc(C(=O)NCc2cn[nH]c2N)cc1
",1.6438,0.737568676641,2.287205471240785
"COc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc[nH]c3=O)cn2)cc1
",1.0372,0.687247574035,2.3045825052945634
"CCONCc1cccnc1OC
",1.1313,0.554369539943,2.4220505608196365
"O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1nnc(COc2ccc(F)cc2)s1
",4.1346,0.5991444958609999,2.152274472833166
"Cc1[nH]ncc1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1
",0.88292,0.8812816966850001,2.8894883917563874
"Cc1cc(-c2cnc(NCCc3ccc(F)cc3)nc2[C@H]2CCCO2)on1
",4.08522,0.68028292848,3.0492911554448217
"Cc1cccc2nc(-c3ccc(N)c(Cl)c3)oc12
",4.0388199999999985,0.646152896409,2.1541385029149933
"COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(OC)c1
",3.6114,0.44584280718,2.422517562855793
"CCO[C@H](C)c1noc(COc2cccc([C@H](C)O)c2)n1
",2.7994,0.839851223125,3.131370572860177
"Oc1cccc(C[NH+]2CCC[C@H]2c2cccc3c2OCCO3)c1
",2.0834,0.915721501733,4.178309926567575
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Cc2cn(C)c3ccccc23)C1
",1.494,0.863780066831,3.6509012595247614
"CC(C)[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1
",0.3104,0.755906155138,4.225275585142222
"CC(C)CCN(C1CCCC1)S(=O)(=O)c1cc(N)cs1
",3.3097,0.8600434171439999,2.638394396790039
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)N[C@@H]1CCCC[C@H]1C
",4.1893400000000005,0.853366214409,2.789342776588285
"CNC(=O)Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(OC)c2)cc1
",3.3527,0.8354067688150001,2.4536338279621748
"CCOC(=O)C1(C)CCN(C(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)CC1
",3.0286,0.815302795799,3.2357011404377154
"CCOC(=O)CN(C(=O)Cn1nc2ccccn2c1=O)c1ccccc1
",1.0923,0.6269458630870001,2.3346629613971324
"Cc1ccc2cc3c([nH+]c2c1)N(c1ccccc1)CC3
",3.65652,0.635873379668,3.0774104498894825
"Cc1ccc2nc([C@@H]3CCCN3C(=O)Cc3ccc(O)c(F)c3)[nH]c2c1
",3.62222,0.7360826340819999,2.750558755809214
"CC(C)c1ccc(OCC(=O)NNC(=O)Cc2ccccc2)cc1
",2.5789,0.799966540889,1.7485814465239535
"CCN(C1CCN(C(=O)NCc2ccc3ccccc3c2)CC1)S(C)(=O)=O
",2.7953,0.8495652608480001,2.2564953950364033
"N#CCc1c(Br)cccc1Br
",3.27768,0.7581333772300001,2.4876264901433824
"CN(C)[C@@H]1CC[C@@H](NCc2cc(Br)ccc2[N+](=O)[O-])C1
",2.9296,0.654449350044,3.1208691410871943
"Cc1cc(-c2cc(=O)n(Cc3ccc(F)cc3)nc2-c2cccs2)on1
",4.12262,0.523591527717,2.472661489463661
"O=C1/C(=C/NNc2nc3ccccc3s2)c2ccccc2C(=O)N1c1ccccc1
",4.4409,0.281791239616,2.28012543133959
"CCOc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c1
",2.3545,0.918396592631,2.104281995269986
"C[C@@H]1CC(C)(C)N(C(=O)c2cccs2)c2ccc(O)cc21
",4.3863,0.812494235324,3.0047466913515284
"N#Cc1ccc(O[C@@H]2CC[C@@H]([NH3+])C2)cc1Cl
",1.75348,0.8584368977760001,3.842445597267865
"COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1
",2.5632,0.630906983869,3.228656779114454
"O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccc(Cl)cc1F
",2.4302,0.629758971242,2.091627583624721
"CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21
",3.7711,0.679538056646,2.2127355711997296
"CCN(Cc1ccccn1)S(=O)(=O)c1ccccc1N
",1.8746,0.858699994675,2.086263322863964
"COc1cccc(CNC(=O)CSc2ccc([N+](=O)[O-])cc2)c1
",3.0119,0.473628609256,1.8475092404294564
"CCNc1ncc(COc2ccc(C)cc2Br)s1
",4.2248199999999985,0.856822694558,2.278588276670648
"Cc1ccc(NC(=O)CSCC(F)(F)F)nc1
",2.62402,0.905728883604,2.3624471838472445
"CC(C)COC1CC[NH+](Cc2nnnn2C2CC2)CC1
",0.2279,0.8300518653450001,3.9779886698853653
"CC1(C)C[C@@H](NC(=O)[C@H]2N=NC3=C2CCC3)C2=CNN(c3cccc(F)c3)[C@@H]2C1
",3.98,0.785070452754,4.56429868152491
"C[C@H]1CC(NC(=O)CSc2nc([O-])c3cnn(-c4cccc(Cl)c4)c3n2)=NO1
",1.8731,0.511430014673,3.7271298463512523
"CC(=O)C1=C(C)C(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)=N[C@H]1C
",1.70302,0.7883280101719999,3.213988440347108
"CCN(CC)C(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C)cc2)CC1
",0.94612,0.8053145538940001,2.0769833356175056
"COc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2=O)c1
",2.2346,0.660356396071,2.595115582546065
"C[NH+](C)[C@@H](CNC(=O)CN1C(=O)CCC1=O)c1ccco1
",-1.2696,0.676557895775,3.777073216550467
"COc1ccccc1Nc1ncccc1C(=O)N[C@H]1CCCCNC1=O
",2.2323,0.767648223305,2.6388236373060945
"COc1ccccc1[C@H](CNC(=O)Cn1ncc(=O)c2ccccc21)[NH+]1CCCCC1
",1.3314,0.610209824369,3.7322421591371397
"COc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12
",2.8123400000000003,0.437458078241,2.5175894347036287
"O=C(c1ccnc(OC2CCC2)c1)N1CC[NH+]2CCCC[C@H]2C1
",0.9061,0.915047498613,4.316167595237799
"C[C@H]1CN(C(=O)c2nnsc2-c2ccc(Cl)cc2)C[C@@H](C)O1
",3.1079,0.833789016813,3.223865441885445
"CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC
",3.70032,0.560667043925,2.7818821060867425
"CCn1nccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1
",2.9443,0.666983273033,2.6154845603830204
"CSc1ccccc1[C@@H](Cl)c1ccc2c(c1)C[C@@H](C)O2
",5.0601,0.55526185334,3.1603419861368813
"CCc1noc([C@H](C)Sc2nncn2C2CC2)n1
",2.4117,0.773262405626,3.2557773204406852
"Cc1cc(CNC(=O)NC(C)C)c(C)n1-c1ccc(F)cc1
",3.44084,0.874000999891,2.089098741802143
"CCn1c(SCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)nnc1C1CC1
",4.4179,0.563516362372,3.1929018289322753
"C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cn[nH]c1
",1.6631,0.7857333893619999,2.5057036144284504
"Cc1cc(=O)n2nc([C@@H]3CCCN(C(=O)C[C@H](C)n4nc(C)c(C)c4C)C3)cc2[nH]1
",2.81008,0.71168967734,3.8966925262981316
"O=C1c2ccccc2C(=O)N1CCC(=O)N1CCC[C@@H]2CCCC[C@@H]21
",2.8539,0.789340809466,2.8235152811730995
"CCCNC(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1
",2.7407,0.648143548762,2.322014574386065
"Cc1nn(C)c(C)c1C(=O)N[C@H]1CCc2ccccc21
",2.45424,0.9095607757,2.552430679497609
"CNc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12
",3.2493,0.5514356996149999,1.96723347926754
"Cc1cc(Cl)ccc1NC(=O)c1ccccc1I
",4.505319999999998,0.7397977601279999,1.6821674259919153
"NC(=O)c1ccccc1NC(=O)Cc1ccccc1F
",2.1058,0.897842071902,1.640652059127703
"Cc1c(CO[C@H]2CC[C@H]([NH3+])C2)cccc1[N+](=O)[O-]
",1.58282,0.657206155804,3.766945778680678
"Cc1c(C(=O)O[C@H]2CC[C@H](S(C)(=O)=O)C2)sc2cccc(F)c12
",3.4713199999999995,0.773091668214,3.3604637080801787
"COc1cc(OC)cc(C(=O)NC[C@H](O)c2ccc(C)o2)c1
",2.06862,0.857392041195,2.587002720666016
"COc1ccc(C(=O)/N=C(\Nc2ccc(F)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1
",2.9758,0.56259750084,3.304974149343828
"Cc1ccc(/C=N/NC(=O)c2ccccc2Cl)s1
",3.47382,0.662989172917,2.0576769644534547
"Fc1ccc(OCCCSc2nc3ccccc3[nH]2)cc1
",4.2632,0.523643210624,1.9294798487200089
"Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)C(C)C)cc2)cc1
",3.11862,0.5850703302870001,1.9315934515289928
"O=C(Cc1ccncc1)NNC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl
",2.882,0.813503276403,3.011190740389189
"O=C([O-])c1cc(-c2ccccc2)c2c(n1)CCCC2=O
",1.6311,0.83505057414,2.698876119278076
"C[C@H](Cc1ccc(Br)cc1F)[NH2+][C@H]1CC[C@H]([NH+](C)C)C1
",1.1482,0.8092328725939999,5.244477181985402
"Cc1ccc2nc(C)oc(=O)c2c1
",1.80484,0.6170994087699999,2.0677474423165183
"CN1C(=O)[C@H]2[C@@H](N=C(Br)N2CCSC2[NH+]=c3ccccc3=[NH+]2)N(C)C1=O
",-3.5976,0.480216932939,5.308273039201951
"Cc1ccc([C@@H]2C(N)=NC(=O)N2C)s1
",1.52022,0.769173886717,3.711211591834169
"COc1ccc(/C=C(/C)CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)cc1
",2.8987,0.826215708072,2.8747517858406653
"COc1ccccc1NC(=O)[C@@H](C)N[C@@H](C)c1ccc(C(F)(F)F)cc1
",4.3918,0.763239754872,2.639673220267268
"COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2F)cc1
",3.45422,0.6570628539769999,1.9320111942453655
"C[NH2+][C@H]1[C@H](N(C)Cc2[nH+]ccn2C)CCC1(C)C
",0.0214,0.828991381688,5.665617540062153
"Cc1csc(N2CCN(C[C@@H](O)COCc3ccco3)CC2)n1
",1.74422,0.8366784074770001,2.8747971492892894
"CCC(=O)N1CCC(Nc2cc(Cl)ccc2C)CC1
",3.46132,0.89978965183,1.9516617156580445
"CCCN1C(=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)N=C1C
",2.4847,0.851731301595,3.1467887595247612
"CCO[C@H]1C[C@@H](N(C)C(=O)c2cnc([C@@H]3CCCO3)s2)C1(C)C
",3.2702,0.812942496098,4.155128366735627
"CNC(=O)NCC(=O)Nc1cc(C(=O)NCC(F)(F)F)cc(F)c1C
",1.29372,0.599502981031,2.3554869005123056
"CCCC[C@@H]1[C@@H](C)C1(Br)Br
",3.9286,0.658550072064,3.798360334748892
"C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@H]12
",3.5156,0.18763738273,3.284960943807677
"Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4c(C)nn([C@@H]5CCS(=O)(=O)C5)c4C)CC3)CC2=O)cc1
",1.86966,0.64151341768,3.4226229272520317
"CC(C)(C)C(=O)NCC1CCN(c2ncccc2C#N)CC1
",2.33198,0.931072327628,2.369819447981208
"C[C@@H](CO)C[NH+](Cc1ccccc1)Cc1cccc2cnccc12
",2.4483,0.7010640969140001,3.82659981601944
"C[C@@H](Cc1nc2ccccc2s1)[NH2+]CCc1n[nH]c(-c2ccco2)n1
",2.4115,0.53379367996,3.844846822688517
"CC(C)[C@@H](C[NH+](C)C)n1c(CCCl)nc2cccnc21
",1.5542,0.8285120311049999,4.027293271905202
"C[C@H]([NH3+])c1cccc(Oc2ccccc2CO)c1
",2.2741,0.868194070234,2.8815293566397813
"C[C@H](Nc1nccc(OCc2ccccc2)n1)[C@H]1CN(C)CCO1
",2.1866,0.879725079337,3.2715628929425176
"CCS(=O)(=O)N(C)Cc1cn(C)nc1C
",0.51002,0.773590895404,2.561241994543561
"O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1
",4.3083,0.5334712739249999,1.967142976546402
"O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1
",4.6408,0.364617968454,2.1626580508401108
"COC(=O)C[C@H](NC(=O)Nc1cc(F)ccc1OC)c1ccc(Cl)s1
",3.9751,0.7106245046590001,2.68771015993881
"CCC[C@@H]1CO[C@](Cn2cnnc2)(c2ccc(Cl)cc2Cl)O1
",3.6534,0.8101185244750001,3.6651835560293664
"COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Br
",2.9272,0.652856714872,1.9592712605886218
"O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccc2[nH]ccc2c1
",3.6976,0.662075965206,2.772362526274083
"O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2cccs2)c1
",4.5717,0.653797689958,1.7246185702124706
"C[C@H](C[NH3+])CS/C=C/C(=O)[O-]
",-1.1388,0.56568628627,5.509256722866455
"O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](C[NH+]2CCCC2)CN(Cc2ccccc2)C1
",1.0986,0.7474557281640001,4.1660598403475335
"CCc1n[n-]c([S@@](=O)[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)n1
",1.1872,0.893304309,4.699716942085756
"c1ccc(SCCOCCc2cccs2)cc1
",4.0995,0.529209461039,2.0409679393066185
"O=C(Nc1cc(Br)c[nH]c1=O)[C@H]1CC(c2cc(F)ccc2F)=NO1
",2.5473,0.8323673554819999,3.1152075167004227
"Cc1ccn(-c2ccc(N(C)Cc3ccccn3)nn2)n1
",2.00212,0.735011156129,2.5371727503186765
"CC[C@@](O)(C(=O)[O-])[C@@H](c1ccccc1)C(C)C
",1.3172,0.846253531529,3.5844929345293206
"CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1
",3.5111,0.6740972157359999,2.7582890294688434
"CN(C)C(=O)[C@H]1CC[C@@H](CNc2ccc(F)cc2C#N)O1
",1.74508,0.924421421228,3.350637771529421
"Cc1n[nH]c(C)c1CCOC(=O)c1ccc(Cl)c(F)c1
",3.21854,0.86790711875,2.262846424762067
"O=C(c1ccc2nccn2c1)N(Cc1cnn(-c2ccccc2)c1)C1CC1
",3.3248,0.540593854545,2.4806476755673312
"CCN1C(=O)/C(=C/c2ccccc2I)SC1=S
",3.5123,0.438151549848,2.3536849124461217
"COc1ccc(C)cc1NC(=O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1
",1.55852,0.695544360165,2.987512576305466
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)Nc1ccccc1F
",4.574,0.8399615699359999,2.3465585844743373
"CN[C@@H](CC[NH+]1C[C@@H](C)C[C@H](C)C1)c1ccc(C)c(F)c1
",2.34552,0.8526613444779999,4.523584775533487
"CCC(CC)Oc1ccc(C[NH2+]C(C)C)cc1Br
",3.4883,0.800607571947,3.31390365205157
"C[C@H]1CCC[NH+](C(C)(C)Cn2c(=O)[nH]c3ccccc3c2=O)C1
",0.7832,0.8936679875660001,4.165879058354904
"COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc(C)cc1
",2.96412,0.763171091559,1.8004652829993866
"Cc1cc(CC(=O)N(Cc2ccc3c(c2)OCO3)C2CCC(C)CC2)no1
",3.86172,0.7739914481010001,2.4867969677551827
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)N1CCC[C@@H]1C1CCCCC1
",2.994,0.8431121206100001,3.4712349247929053
"Cc1cc(N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)n2ncnc2n1
",3.16732,0.7769011522210001,3.5622963473142324
"C[C@H](Sc1ncn[nH]1)C(=O)Nc1ccc2ccccc2c1
",3.0772,0.717407185994,2.5308110040879708
"CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCc3ccccc32)cc1
",3.6061,0.5442893548309999,2.9287306311602705
"Cc1cc(C)cc(S(=O)(=O)N2CCC[NH2+]CC2)c1
",0.26124,0.857265634688,3.2761615798380683
"Nc1nnc(CC(F)(F)F)s1
",1.2251,0.7203550272750001,2.9464067023449747
"O=C1OCC[C@H]1[NH+]1CCCC2(CCCCCC2)C1
",1.3212,0.72159530669,5.071374631893216
"CC1(C)CN(c2ncnc3sccc23)C[C@@]1(C)O
",2.2885,0.8588854585019999,3.4618080353728122
"CC(C)(C)S(=O)(=O)CCNC(=O)N[C@@](C)(CO)C1CCCCC1
",1.8302,0.686857543545,3.378426450450569
"CC(C)(C)OC(=O)N1CCC[C@@H](COCc2cnccn2)C1
",2.6403,0.852411583655,2.835964145227704
"O=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc(Cl)cc(Cl)c1
",4.5004,0.577076340916,1.935828698508816
"Cc1nc2sccn2c1CNC1CC[NH+](Cc2ccccn2)CC1
",1.43632,0.7450161164110001,3.714647105181784
"CC[C@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCn2nc(C)cc2C)C3=O)C1
",3.80364,0.557062641827,3.3909132359077208
"CNC(=O)[C@H](CC(C)C)[NH2+]Cc1ccc(F)cc1
",1.0498,0.7925075124809999,3.608797617790394
"CCC1(CC)CCN(C(=O)c2cccc(N)c2C)C1
",3.22952,0.834827457238,2.4097510145304337
"Oc1ccc(C[C@@H](O)COc2ccccc2)cc1
",2.3746,0.8491576758280001,2.1085143548994387
"CCN(C(=O)C[NH+](C1CC1)[C@@H](C)C1CC1)c1ccccc1C
",2.19372,0.82273101073,4.108296632952444
"N#Cc1ccccc1NC(=O)C[NH+]1CCCC[C@H]1C(=O)[O-]
",-1.31592,0.758284000536,4.420064966602029
"CC(=O)Nc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)no2)cc1
",4.8162,0.400763105167,2.057704430477086
"Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(n3c(C)ccc3C)CC2)cc1F
",2.79946,0.861231646397,3.878328714229173
"COc1ncc(CN2CC[C@@H](c3ccnc(-c4ccc(CO)cc4)c3)C2)cn1
",3.029,0.70518745516,2.8770849120172937
"CC[C@H](C)NC(=O)c1c(C)nc(-c2ccco2)nc1SC
",3.29522,0.6661677648250001,2.906071359786541
"CC(=O)NCCc1c[nH]c2ccc(C(=O)[O-])cc12
",0.21,0.827111852873,2.5675292721457623
"CCC(=O)Nc1ccccc1S(C)(=O)=O
",1.4386,0.8580439148000001,1.7397408111116093
"CC[C@H](CSC)N(C)C(=O)N[C@H]1CCc2c(OC)cccc21
",3.4655,0.8529795155959999,3.3970405547683327
"Cn1cnc(CNC(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)OC(C)(C)C)n1
",1.9995,0.891643539201,3.7069144774562233
"C[C@@H]1CCC[C@@H](NC(=O)C[NH+]2CCC[C@@H]2C(=O)[O-])[C@@H]1C
",-1.2755,0.712353586275,5.212707037181378
"CCc1ccc([C@H](O)[C@@](C)(CC)[NH+](C)C)cc1
",1.5956,0.804291338061,3.945551396067781
"CC/[NH+]=C(/NCC(C)C)N1CCC(OCC)CC1
",0.1894,0.558429990266,3.3825111182996084
"CN1CC[C@H](NC(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)C1=O
",0.9752,0.864327851277,3.1684783070806186
"Cn1cc(S[C@@H]2CCC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)cn1
",-0.3307,0.8357851749230001,4.999849895332948
"CCC[C@@H]1CC[C@@H]([NH3+])[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1
",0.3187,0.785334690866,5.705641399370912
"CCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1
",2.1725,0.7954416970039999,3.7615436445482815
"COc1ccc([C@@H](C)[NH2+][C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)cc1
",1.9539,0.885577779294,3.97298701602441
"O=C([O-])c1cc(S(=O)(=O)NCCNc2ccccn2)ccc1F
",-0.0254,0.7062789198630001,2.5228455422046028
"CC(C)[C@H](c1ccccc1Cl)N(C)Cc1cnc2cnccn12
",4.2118,0.6751361314100001,3.1487441456683403
"Cc1sc(NC(=O)c2ccccc2)c(CN2CCc3ccccc3C2)c1C
",5.17554,0.654732553265,2.158412352370565
"CCC(=O)N1CCc2cc(CNC(=O)c3ccccc3F)ccc21
",3.0548,0.927788616396,1.9813128944877576
"CCOC(=O)C1=C(C(C)=O)[C@@H](c2cccc(Br)c2)C(C#N)=C(N)O1
",2.66298,0.7891377676260001,3.1884743364478387
"Cc1cccc(N(C)C(=O)c2ncn(-c3ccccc3)n2)c1C
",3.16074,0.736175445706,2.3364297138022376
"Cc1ccccc1CS/C(Nc1ccccc1)=C(\C#N)S(=O)(=O)c1ccccc1
",5.5069,0.496304409584,2.4037885545147386
"CNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1
",1.28718,0.753716447518,2.438171508396726
"Cc1nn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2c(C)n(-c3ccccc3)nc12
",3.2012400000000003,0.44508507558,2.4535536538821763
"C[C@H]1CCCN(S(=O)(=O)NC2C(C)(C)C([NH3+])C2(C)C)C1
",0.5978,0.8157791496150001,3.937239872227956
"CC[C@](C)([C@H](O)Cc1cc(C)cc(C)c1)[NH+]1CCCCC1
",2.44434,0.854974900764,4.377332466489634
"Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(Cl)cn3)ccc2o1
",3.62372,0.743632303796,2.7261360983310627
"Cc1cnn([C@@H](C)[C@@H](C)[NH2+]Cc2nc3c(F)cccc3[nH]2)c1
",1.92002,0.7606090539270001,4.21234683146361
"C[C@H]1C[C@H](Nc2ccc(NC(=O)C[NH+](C)C)cc2)C(=O)O1
",-0.1145,0.682641651227,3.937253951900773
"Cc1ccc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c(C)c1
",4.05638,0.548901208603,2.938473622138165
"Cc1ccc(NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n[nH+]1
",2.26312,0.931776537575,3.668469051056936
"CNC(=O)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1
",2.79042,0.659568094032,2.039072615184676
"Cc1nc(C[NH+]2CCC[C@@H]2c2c(C)n[nH]c2C)sc1C
",2.01988,0.913092391017,4.83553313709119
"CC(C)(O)CNC(=O)NCCCCC1CCCC1
",2.417,0.612622539295,2.2180828106072994
"Cc1c(CCC(=O)NCCN2CCOCC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
",3.1074200000000003,0.5879714373330001,2.7086083925200057
"C=CCC[C@H](C)OC(=O)c1sc(-c2c(C)c(C)nn(C)c2=O)nc1C
",3.34056,0.571918134273,3.2275917353393986
"CC(C)CCc1nc(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cs1
",3.57058,0.755146733366,3.0093951866035353
"COCC[NH+]1CCC[C@@H](NC(=O)c2cccc(-c3nnc(C)o3)c2)C1
",0.46852,0.811724453156,4.062790281173099
"C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cc1ccccc1F
",2.1222,0.826443578214,2.331463544254957
"C=CCNC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
",3.9129,0.5023213285320001,2.1102898671634662
"NC(=O)Cc1ccc(NC(=O)C(=O)NCc2ccc(F)cc2)cc1
",1.1084,0.72555256475,1.8244481886054016
"CC(C)C[C@H](NC(=O)Cc1ccsc1)c1nc2ccccc2[nH]1
",4.0705,0.690351262506,2.760986899837249
"CN(Cc1ccc2c(c1)OCO2)c1cc(=O)n2ccccc2n1
",2.0596,0.744389701178,2.4130256512746366
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](c1ccccc1)C1CC1
",3.33282,0.629889879106,2.5688610497345508
"CCC(=O)N1CCC([NH2+][C@@H](c2ccccc2)[C@@H]2CCCc3ccccc32)CC1
",3.8122,0.81918879369,3.7278818147998307
"CC[C@@H](C)n1ncc(C(=O)N2CCO[C@H](C)C2)c1C1CC1
",2.5924,0.854153931846,3.3673605832005085
"CC(=O)Nc1ccc(CC(=O)Nc2c(C)cccc2Cl)cc1
",3.78802,0.8742179458409999,1.7102953622308943
"Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)no1
",2.24522,0.939494853534,2.6107543836592204
"C[NH+]1CCN(c2ncc(C[NH+]3CCC(COc4ccccn4)CC3)cn2)CC1
",-0.9198,0.707714711942,4.360837201752561
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CCC3=c4ccccc4=[NH+]C3)[C@H]2c2cccc(F)c2)cc1
",0.1697,0.512160730794,3.8836045183240713
"COC(=O)[C@@H](C)n1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O
",2.06562,0.7966614022930001,2.9434756307784387
"CCn1c(=O)cc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
",2.3996,0.5986016124719999,2.182552515076866
"Cc1c(NC(=O)C2(c3ccccc3)CC2)cccc1[N+](=O)[O-]
",3.57352,0.675193878604,2.0301778338576284
"C=CCOc1cccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c([O-])n2)c1
",2.6945,0.54882219531,2.858937549756245
"COc1ccc(OC)c([C@H]2CCCN2C(=O)NC[C@@H](C)Cn2cccn2)c1
",3.0831,0.801045564649,3.1025082386027094
"N#CCOc1cccc(CC(=O)Nc2nc3c(s2)CCCC3)c1
",3.10548,0.903752839966,2.3097953412861187
"CC1=C(C(=O)N2CCC(C(=O)Nc3ccncc3)CC2)C(=O)OC1(C)C
",1.9106,0.6633110473899999,2.574973720232892
"Cc1nc2ccc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)cc2s1
",2.24662,0.582431613518,2.2895188865530582
"CC[C@@H]1C(=O)NCCN1Cc1cc(OC)c(O)c([N+](=O)[O-])c1
",1.0194,0.629918091769,2.9201218127214985
"CCc1nn(C)cc1C(=O)NCCCCn1ccccc1=O
",1.3544,0.7936402929299999,2.4547826623976743
"O=C([O-])c1c(F)ccc(F)c1Br
",1.0908,0.693485736688,3.0088646383309143
"N#C[C@@H]1C=Cc2ccccc2N1C(=O)Oc1ccccc1
",3.61098,0.7787776556839999,2.970256149106888
"CC(C)Sc1ccc(CC(=O)Nc2ccccc2C#N)cc1
",4.23998,0.806566934473,1.9970556152512733
"COc1ccc(NC(=O)NC[C@H](O)c2ccc(Cl)cc2)c(C)c1
",3.51212,0.7653676513869999,2.271334911200885
"Cc1nn(C)c2c(N(C)Cc3cccs3)nc(C3CC3)nc12
",3.24702,0.729708741349,2.799487128898916
"COc1cccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1
",2.7772,0.316643333656,3.137829428699911
"CCOCCNc1ccc([N+](=O)[O-])c(N)n1
",1.0204,0.4320498729990001,2.3739837900336465
"O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
",3.1894,0.855718092874,2.495941458792883
"CCc1nnc2sc(Cn3nc(C(F)F)cc3C(F)F)nn12
",2.8682,0.668178659602,3.2081904441981064
"Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)n(-c2ccccc2)n1
",3.60844,0.477848695402,2.400387071660244
"CCNC(=O)[C@@H]1CCCN(C(=O)N[C@@H]2CC[NH+](CC3CC3)C2)C1
",-0.3887,0.669051836902,4.3843355006113685
"COc1ccc(OC)c2sc(N3CCN(C(=O)c4nn(C)cc4C)CC3)nc12
",2.31782,0.669063991554,2.529293036386129
"CSc1ccc(NC(=O)C(=O)N2CCC[C@@H](C)CC2)cc1
",2.9956,0.667888324394,2.476952427987774
"Cc1cccc(C[NH+]2CC[C@H](CO)C2)c1C
",0.7005399999999999,0.783378086975,4.44222098188325
"CSCc1cc(F)cc(C#CCCO)c1
",2.4226,0.795653032931,2.628667184737983
"O=C(N/N=C\c1cccnc1)c1ccc(COc2ccc(Cl)cc2)cc1
",4.0779,0.508955221687,1.9130556028239845
"COC(=O)c1cccc(NC(=O)C[C@H]2C[NH2+]CCO2)c1C
",0.07242,0.791055442481,3.5105701594088945
"N#C/C=C(/Sc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
",4.12788,0.32423798962,2.67605375898782
"N#Cc1ccc(Oc2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3CO)cc2)cc1
",4.02318,0.718939516469,2.8369654506214594
"C[C@H]1C[C@@H](N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)C(=O)O1
",2.0895,0.8586238953569999,3.384643192919059
"C[C@H](c1ccc(Cl)cc1)N1CCN(c2cnn(C)c(=O)c2Cl)CC1
",2.9703,0.828485339527,2.7291250827164952
"COCc1ccccc1NC(=O)N[C@@H](C)c1ccc(-n2ccnc2C)cc1
",4.20982,0.661046256287,2.6302028589312063
"CCN1CC(=O)N(CC[C@H](C)O)CC1=O
",-0.552,0.710401509986,3.1448761897232758
"COc1cccc(N2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)SC2=S)c1
",5.1198,0.5119634165370001,2.2214198740790447
"C[C@H](C(=O)NCc1cccnc1)n1cc(Br)cn1
",1.918,0.944024801273,2.673063293291364
"CCN1CC(=O)N(Cc2ccc(Cl)nc2)CC1=O
",0.9257,0.777127133387,2.497099425991916
"CC[C@@H](C(=O)Nc1cc(C2CC2)nn1-c1nc(C(C)C)cc(=O)[nH]1)c1ccccc1
",4.0887,0.596085359269,3.2258161146465607
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cc[nH]n1
",1.2544,0.892594749252,3.557798805905134
"CC[C@H]1c2ccsc2CCN1C(=O)CCOC1CCOCC1
",3.1696,0.823416581876,3.0668978223368835
"NC(=O)NC[C@H]1CCCCN1C(=O)CCCC1CCCC1
",2.3963,0.789480491344,2.7214705375053736
"O=C(Nc1ccc2ncccc2c1)C(=O)N1CCc2ccccc2C1
",2.7582,0.693720990015,2.093254397398981
"CCCNC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1
",1.1596,0.7946449946140001,2.6924900078061533
"Cc1c(C(=O)NCc2csc(=O)[nH]2)cnn1Cc1ccccc1
",1.91962,0.755231536798,2.509352360386421
"CCOC(=O)CCCNc1nc2cc(C)ccn2n1
",1.79292,0.639202721271,2.42760791788349
"CCN(CC)C(=O)N[C@H](C)c1nc(C)cs1
",2.56392,0.8783239381899999,2.8249799899170647
"Cc1ccc(C(N)=O)cc1NC(=O)[C@H](Oc1cccc(Cl)c1)C(C)C
",3.78942,0.797072641955,2.5203067957837835
"c1coc(C[NH2+][C@H]2CCCOc3c2ccc2ccccc32)c1
",3.4101,0.7875339693119999,3.5824781763578644
"CSc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3cnccn3)C2)cc1
",3.03042,0.6156656791749999,2.5977225454347224
"CCOc1ccc2cc3c(nc2c1)OC(=O)N(CCN1CCOCC1)C3
",2.2801,0.819605975641,2.6609300967511107
"CCOC[C@@H](O)c1cc(Br)ccc1OC
",2.5276,0.895601390748,2.538541630623838
"CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1F
",3.4137,0.500673459837,2.1862756648790658
"Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)c1
",3.63162,0.6925180803409999,3.389755889594605
"CSCC[C@H]1c2[nH+]c[nH]c2CCN1Cc1ccc(F)c(F)c1
",2.9595,0.908469010983,3.974109944589632
"CCn1cc(C(=O)NCC(=O)OCC2CC2)cn1
",0.586,0.765003373585,2.2595105029149916
"COc1ccc(C)cc1NC(=S)NNC(=O)c1ccncc1
",2.03002,0.597021045174,1.9855454415540024
"C[C@@H](SCCc1cnn(C)c1)c1ccc(OC(F)F)cc1
",4.0584,0.7430515944830001,2.950692714819585
"C[C@@H]1CN(CCCCNC(=O)c2cc(C#N)cn2C)C[C@@H](C)O1
",1.51598,0.815068450054,3.294596846816444
"COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4c(OC)cccc4OC)s3)CC2=O)cc1
",3.3367,0.573346418028,2.7886996400270454
"Cc1cc(-c2nnc(CN3CCc4c(cccc4[N+](=O)[O-])C3)o2)c(C)o1
",3.4129400000000003,0.512159150472,2.6783282420624133
"COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1
",4.75232,0.4782938386399999,2.137577544662662
"O=C(NNc1cccc([N+](=O)[O-])c1)Nc1ccccc1Br
",3.5059,0.567026682345,2.0736005956603307
"CC(C)C(=O)Nc1ccc(OCc2cc(-c3cccs3)on2)cc1
",4.5766,0.6807504939210001,2.1410635732207868
"CC(C)N1C(N)=[NH+]C[C@]1(C)c1ccc(N(C)C)cc1
",0.0871,0.832307796909,3.932810837973287
"S=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)c1ccccc1
",4.957,0.6186534510689999,2.119568810987383
"CCn1c(=O)c2ccccc2n2c(Cn3nc(-c4cccs4)c4ccccc4c3=O)nnc12
",3.5508,0.396896846646,2.5978573915519654
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)Nc1ccc(F)cc1Cl
",4.8431,0.822694053304,2.3976856588753463
"Cc1ncsc1CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1
",1.48312,0.919705475443,4.84788427144766
"CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1
",3.8145,0.8015838867309999,2.826296009934504
"CCn1ncc(C(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)c1C
",4.37022,0.737505104466,3.3429115821841737
"C[C@H]1C[C@@H]1C(=O)Oc1ccc(NC(=O)C2CC2)cc1
",2.5965,0.6658333992459999,2.57220381692334
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)CCCn1cc[nH+]c1
",1.9495,0.870556296065,3.8796155711659193
"Cc1noc(C)c1C(=O)N1CCC[C@H](c2cc3ccccc3c(=O)[nH]2)C1
",3.15274,0.758469381272,2.9050762194266766
"O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc3ccccc3c1)N2
",5.5751,0.524299154972,3.560732841517064
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
",2.95552,0.8309338381520001,1.6666513114353734
"O=C(OCc1nnnn1-c1ccccc1)c1ccc(C(F)(F)F)cc1
",3.0381,0.670422752643,2.057965645710772
"C=CC(=O)N[C@@H](C)c1nc2ccccc2n1C
",1.9365,0.8221667366940001,2.6625487034964124
"CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)CC1
",1.3498,0.7907031499799999,2.867837223209815
"C[NH2+][C@]1(C(=O)[O-])CC[C@H](Oc2cc(C(C)C)ccc2C)C1
",0.7316199999999999,0.884446402048,4.259303009558179
"Cc1ccc2c(c1C)N(CC(=O)C(C)C)C(=O)C2=O
",2.05784,0.784164204042,2.500246174293748
"O=C(Nc1ccc(OC(F)F)c(F)c1)c1ccccn1
",3.0744,0.925930929327,1.9294333778090191
"CC1(C)CN(c2nc3ccccc3s2)CC[S@]1=O
",2.6436,0.802141714684,3.39692935663978
"CSc1ncccc1C(=O)O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
",4.95714,0.443368641674,2.5762439774312043
"CS(=O)(=O)CCCOc1ccccc1Br
",2.2626,0.783813308219,1.8958122932879675
"CN(Cc1ccccc1F)C[C@@H]1C(=O)C(C)(C)OC1(C)C
",3.0302,0.844950432517,3.222608504538341
"CC[C@@H]1CN(Cc2nc3ccccc3n2CC)C[C@H](C)O1
",3.0555,0.855536038682,3.028076896197855
"CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(O)c(Cl)c1
",4.1892,0.5718042280919999,2.4804844834599433
"O=C(Nc1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1
",4.6653,0.711905032096,2.369550083712197
"C=CCS(=O)(=O)N1[C@H](C)C[NH2+]C[C@H]1C
",-0.8418,0.658884715759,5.256119162913126
"CN(C)C(=O)c1ccc(C[NH+](C)C2(CO)CCSCC2)[nH]1
",-0.0107,0.737356846764,4.600155444667178
"Cn1cc(NC(=O)c2ccc(=O)[nH]c2)cc(Br)c1=O
",1.0884,0.87871246765,2.4445101861280687
"C[C@H](CO)NC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1
",0.1105,0.6867788048960001,2.8379351860460016
"O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCCCCC2)cc1
",3.7735,0.607303780479,2.0250591970131744
"Cc1noc(C)c1S(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC1
",3.95154,0.766810311926,2.371571286621476
"C[NH+]1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1c1nc(Cc2ccccc2)no1
",1.6204,0.73774509044,4.0871992399723
"COC(=O)Nc1ccc(I)cc1
",2.4695,0.800123931015,1.7520198830861595
"C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc2c(c1)CCCC2
",4.4238,0.385485857817,3.09937695560129
"COc1cc(C=O)ccc1OCC(=O)Nc1cc(C)nn1C(C)(C)C
",2.78512,0.809294005356,2.3329817791630685
"COc1ccc(-n2nnnc2S[C@@H](C(=O)N2CCCCC2)c2ccccc2)cc1
",3.5168,0.566927085261,2.6048572232098137
"C[C@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)N(C)C)cc1
",3.6636,0.7622445135100001,2.460263769174228
"COc1ccc(C[C@@H]([NH3+])C2C[C@@H](C)C[C@H](C)C2)cn1
",2.3155,0.907321378769,3.9786127051019857
"CCn1cc(-c2cn(CCCc3csc(N)n3)nn2)c(C)n1
",2.14142,0.7550276327840001,2.8077233571867577
"COC(=O)c1ccc(C(=O)N[C@@H](C(=O)OC)C(C)C)cc1
",1.4006,0.838556339237,2.1547609770658145
"COC(=O)C(SC1=c2ccccc2=[NH+]C1)(C(F)(F)F)C(F)(F)F
",0.2782,0.638163555345,4.079190970956178
"CCN(C[C@@H](C)C#N)C(=O)CSc1ccc(C(F)(F)F)cn1
",3.20068,0.740046002192,3.041868149096989
"Cc1cc(C[C@H](C)[NH2+]C2CCN(Cc3ccccn3)CC2)n[nH]1
",1.27212,0.853810331332,3.7937849793696565
"COC(=O)[C@@H](C)Sc1ccccc1C(=O)N[C@H](C)c1ccccc1
",3.8312,0.6196877427090001,2.617116194566268
"CCOc1ccccc1OC(=O)Cn1nnc2ccccc21
",2.4356,0.534199347964,1.9554839341098338
"Cc1ccc(CC(=O)NC[C@H](C)C[NH+]2CCCCC2)cc1O
",1.0642200000000002,0.7460490493719999,3.925026676245073
"CS(=O)(=O)N1CCC[C@H](Cn2cc[nH+]c2C(N)=S)C1
",-0.392,0.796401915675,4.192325091366952
"C[NH+](C)CCN1CC[NH+]([C@@H]2CC[C@@H](O)C2)CC1
",-2.7552,0.525034034763,5.912400819144706
"O=C(NCC1CCCCC1)c1ccc(N2CCCC2=O)cc1
",3.1235,0.916301142282,1.9059969148790648
"COc1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c(OC)c1
",3.5128,0.824365625725,2.471253346453405
"Fc1c(F)c(F)c(/C=N/OCc2cc(-c3ccccc3)no2)c(F)c1F
",4.5878,0.208027381235,2.7085997739736705
"CSc1nc2n(n1)CC(C(=O)Nc1cccc(Cl)c1)=C(C)N2
",2.9916,0.835037723553,2.9813340271619437
"Cc1nc(CNc2ncc(Br)cn2)n[nH]1
",1.27772,0.887023762064,2.7428898272117888
"CO[C@H]1CCCC[C@@H]1NC(=O)N(C)Cc1nnc(C2CC2)n1C
",1.7915,0.903671187079,3.350044202585674
"OC[C@@H](C[C@@H]1Cc2cc(F)ccc2O1)c1ccc(F)cc1
",3.4345,0.915022566979,3.013369973120932
"CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",1.73802,0.91665448384,2.4970143079130427
"C[C@@H]1CC[C@@H]([NH+](CCCCO)C2CC2)C1
",0.9948,0.639705743982,5.032650249653623
"Cc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)c3ccccc3F)n2)cc1
",5.0834199999999985,0.579442584684,2.6770439489153546
"COc1cc2c(cc1OC)CN(C(=O)CCC(=O)c1ccc3c(c1)CCC3)CC2
",3.7403,0.681607317288,2.247300324672292
"CCCC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2c(C)noc2C)c1
",3.91274,0.715356886247,2.68984728368463
"COCC(=O)N1CCC[C@@H](c2ccc(-c3cncnc3)cn2)C1
",1.891,0.867515644498,2.8975131079574865
"CC[C@@H](O)C[NH+]1CCC[C@@H]1C1CCCC1
",0.9948,0.723796823433,4.985058044184674
"O=[N+]([O-])c1ccc(CN2CCS[C@@H]3CCCC[C@@H]32)cc1O
",3.1604,0.676458744314,3.4277599731209323
"COc1cc(C(=O)N(C)C)ccc1NC(=O)NNc1ccc(F)cc1
",2.6847,0.724097947402,2.0358579251398528
"O=C(NCC1(c2ccc(F)cc2)CCOCC1)Nc1ccccc1N1CCCC1
",4.2958,0.758585071614,2.311148541430729
"O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
",3.1777,0.5928477396540001,3.093338745079639
"CC(C)(C)c1cc(Cl)ncn1
",2.4275,0.559243819507,2.434605110833038
"CCCCCC(C)(C)CNc1cc[nH+]cc1
",3.5191,0.684382582578,3.6642346291944863
"C[C@H]1Cc2ccccc2N1C(=O)N[C@@H]1CCN(c2ccccc2)C1
",3.4261,0.90077721187,2.7898215742611985
"COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(C)cc1C
",3.24934,0.755876103443,2.061608423376482
"NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3cccnc3)cc2)C1
",1.7133,0.875410667421,2.4158793070960005
"Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1[N+](=O)[O-]
",2.68172,0.691644975598,2.51632213383402
"O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCC(c2ccccc2)CC1
",4.69379,0.639040515392,2.2723218198261868
"Cc1ccccc1C/C(N)=N/OCC(=O)NC1CCCC1
",1.88512,0.479739751274,2.253532851201401
"O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCC1
",1.472,0.802583530875,2.36925587597324
"Cn1cccc1C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1
",0.7051,0.90429682256,3.3776794011428013
"O=C(Cn1ncn2nc(-c3ccccc3)cc2c1=O)NCC[NH+]1CCCCCC1
",0.1331,0.637791958207,3.4330991296660223
"C[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc2c(c1)OCO2
",3.6277,0.903834566135,2.4870279326505886
"CC(C)CC(C)(C)CNC(=O)[C@H]1CCO[C@H]1C
",2.5999,0.801002763923,3.5934313960677797
"CCOc1ccccc1N/C([O-])=C(\C#N)C(=O)c1cc(C)n(-c2cccnc2)c1C
",3.27812,0.277293661857,2.8593954613096213
"Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc2C)cc1
",3.79654,0.8050575161810001,2.439951443984388
"CC1=C(NC(=O)COc2ccc(Cl)cc2)[C@@H](C)N=N1
",2.9208,0.912905031454,3.0791041189431496
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCC(C)(C)OC
",1.7904,0.791572099693,3.9213116808198976
"O=C(C[NH+]1CCc2sccc2C1)Nc1cc2c(cc1Cl)NC(=O)CO2
",1.3121,0.762287640279,4.068373537865233
"CCOc1cc(CNCc2ncnn2C)cc(Cl)c1OC
",2.1656,0.851778142403,2.350378170627737
"CC[NH+]1CCC[C@H]1CN(C)[C@]1(C[NH3+])CCO[C@@](C)(CC)C1
",-0.0548,0.743513685799,5.845436040228991
"NC(=O)c1cccc(CNC(=O)N2CCC(CCc3ccccc3)CC2)c1
",3.3399,0.8085686598299999,1.9641454884652416
"CCOc1cc(C[NH+]2CCN(c3cccc(C)c3C)CC2)ccc1O
",2.31284,0.8776392569670001,3.239707574204811
"CC(C)Oc1ccccc1[C@H](O)c1nnc(-c2ccccc2)o1
",3.6055,0.7597510550769999,2.5956910956414454
"Cc1nc(CCC[C@H]([NH3+])c2ccccc2)sc1C
",3.06584,0.8721817024709999,3.2853537910289203
"CC(C)(NC(=O)C[C@H](O)c1cccc(F)c1)C(=O)NCC1CCCC1
",2.4504,0.706432397343,2.8608733706411535
"CCOc1ccc(S(=O)(=O)NCC2CCN(C(=O)OC)CC2)cc1
",1.842,0.846227832058,2.0253352150118324
"CCC[NH2+][C@H]1CC[C@@H](N(C)CCc2ccncc2)C1
",1.4504,0.814709074146,4.134942708800693
"O=S(=O)(C(N=C(Cl)Cl)=C(Cl)Cl)c1ccccc1
",3.8981,0.762049677746,3.006605043379018
"COCC[C@H](C)C(=O)N[C@@H](C)CS(C)(=O)=O
",0.2083,0.7191822362970001,3.125361019406702
"CC(C)C[C@H]1COCCN1C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",2.1736,0.8772146416150001,3.8265540988445568
"CC1(C)C(=O)NCC[NH+]1C[C@@]1(O)CCCN(CCCc2ccccc2)C1=O
",-0.234,0.6654555607020001,4.139319359061198
"C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc32)C[C@@H]1N1CCOCC1
",1.3417,0.834787599814,3.5372717471891306
"CCc1nn(C)cc1C(=O)NNC(=O)Cc1cccnc1
",0.3812,0.8131850574889999,2.4272008564165244
"c1sc(NC[C@@H]2CCCO2)nc1C12CC3CC(CC(C3)C1)C2
",4.2018,0.8673920732189999,4.2973869935503926
"CCC[NH2+][C@@H](c1ccn(C)n1)[C@H]1CCCc2cccnc21
",1.9497,0.917651171548,4.316128787748928
"COc1cc2cc(N)c(C3CCN(C(=O)[C@@H](C)CN4CCOCC4)CC3)nc2cc1OC
",2.5085,0.734147283051,3.097581465893485
"Cc1nc(C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)ccc1C#N
",2.8692,0.921687432067,2.205185466711912
"C[NH+](C)[C@@H](CNC(=O)NNC(=O)c1ccccc1O)c1ccccc1
",0.222,0.5152407586300001,3.3229769444586386
"NC(=O)c1cnc(N[C@@H]2CC(=O)N(CC(F)(F)F)C2)c(Cl)c1
",1.409,0.878874436482,3.128235293816675
"COCCn1ccc2ccc(NC(=O)c3cn(CC(=O)N(C)C)nn3)cc21
",1.2197,0.682952099336,2.508318674388628
"COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)Nc4ccccc4)CC3)C2=O)cc1OC
",1.2693,0.671134705905,3.526559656933217
"COc1ccc(NC(=O)N(C)CCC(C)C)cc1OC
",3.2136,0.856885647174,1.8810645133401565
"Cc1nc2ccc(OC(F)(F)F)cc2cc1C(=O)N(C)CC(N)=O
",1.99912,0.926311344814,2.3795296789900178
"CO[C@]1(C)C[C@@H](N(C)C(=O)NCC(=O)N(C)C)C1(C)C
",0.9196,0.847753805435,3.8388945462702457
"COc1cccc(Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)c1
",4.6745,0.53027396972,2.028582104848276
"Cc1csc(=O)n1CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
",2.26022,0.7135783295899999,2.423285349889017
"Cc1nn(C[C@H]2COc3ccccc32)cc1C[NH2+]C1CC1
",1.59352,0.914008558993,3.9874854050967987
"O=[S@](C[C@H]1CCC[NH2+]C1)c1cnccn1
",-0.4424,0.788761401735,5.088280030933238
"O=C(CN1CC[NH+](Cc2cccnc2)CC1)NC[C@H]1CCS(=O)(=O)C1
",-1.6669999999999998,0.666672485497,3.9687139224806174
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccs3)ccc2O1
",0.9867,0.679925479182,4.366895220591788
"C=CCO/C([O-])=C1\C(C)=NC2=NC(SCC(C)C)=NC(=O)[C@H]2[C@H]1c1ccc(F)cc1
",3.4584,0.5019272144879999,4.4679047598477135
"O=C(c1cc(-c2ccccc2)on1)N1C[C@H](O)[C@H](O)C1
",0.5192,0.8499266644619999,2.938252107594371
"N#Cc1cccc(S(=O)(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)c1
",3.15898,0.712322244032,2.8140678805392856
"CC(C)NC(=O)CN1CCN(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CC1
",0.4748,0.7440634093940001,2.8054432862768444
"C[C@H](C[NH3+])C[NH+]1CCCN(C(=O)C2CCCC2)CC1
",-0.8282,0.719985609075,4.815752732110716
"COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(Br)c(F)c1
",3.4637,0.7267014624729999,2.1109030873440933
"CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1
",3.039,0.698687260521,2.9242597486266564
"C[NH+](C)[C@@H]1CC[C@@H](NC2CCN(C(=O)OC(C)(C)C)CC2)C1
",1.0411,0.829708769719,4.006986632952444
"Cc1ccc(-c2noc(CC[C@@H]3CCC[NH+]4CCCC[C@@H]34)n2)nn1
",1.61502,0.931421366156,4.702770256771314
"CCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
",3.8626,0.401828783028,3.026553881793852
"Cc1noc([C@@H]2CCCN(C(=O)[C@H]3SCCc4ccccc43)C2)n1
",3.11462,0.827560756187,3.4626081676677942
"C[NH+](CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
",-0.1609,0.6242350460880001,4.134289280947333
"CC[NH+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCc1c(C)noc1C
",1.28224,0.899356066863,4.481720826055153
"Brc1ccc2ncc(CNc3ccc4c(c3)COC4)n2c1
",3.7391,0.764088050335,2.6847160770078524
"Cc1c(C(=O)N(C)c2ccccc2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
",4.02262,0.5673109691839999,2.647415588549784
"C=CC[NH2+]CC(=O)Nc1ccnn1C
",-0.892,0.495399782703,3.946885319419948
"CCCCCc1c([O-])[nH+]c2n(c1=O)CCCS2
",0.9645,0.602465467997,3.884328120302096
"COC(=O)c1ccsc1NC(=O)C(=O)NCC(C)(C)c1ccccc1C
",2.87562,0.6177003190779999,2.414614538217723
"N#C[C@H]1COCCN1Cc1cn(Cc2ccccc2)nc1-c1cccnc1
",2.71778,0.697325259299,3.0473169173727666
"O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1c[nH]ccc1=O
",2.4699,0.792929979436,3.1328764533606472
"O=S(=O)(NC[C@@H]1CC[NH+](C2CC2)C1)c1c(Cl)cccc1Cl
",1.3389,0.851432388333,4.321031140229686
"COC(=O)c1nn(-c2ccc([O-])nn2)nc1C
",-0.77408,0.656155568024,3.3253431775852373
"CC(C)[NH2+]Cc1cn([C@@H](C)[C@H](C)O)nn1
",-0.3083,0.7297200724680001,4.768779086877295
"CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
",0.6301,0.689374411314,2.357049152290456
"O=C(C[C@H]1[NH+]=C(N2CCN(c3ccccc3)CC2)NC1=O)Nc1ccccc1
",-0.2276,0.7100370811519999,3.243420371679582
"O=C([O-])COc1ccccc1C[NH+]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1
",-0.1239,0.850392590567,5.686194662329798
"Cc1ccc(NC(=O)C(=O)NC[C@@H](C)[NH+]2CCC[C@H](C)C2)c(Cl)c1
",1.40642,0.724834745636,4.23689419058398
"C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(F)cc1)c1cccc2ccccc12
",3.5247,0.622416578144,2.3787059417748164
"Cc1nc(N)sc1SCc1cc(Cl)c2c(c1)OCCO2
",3.75062,0.844200691471,2.6734477791971045
"O=Cc1sc(NCc2ccccc2)nc1Cl
",3.2211,0.836783402124,2.3037267362178966
"N#Cc1ccc(N2CCn3nc(C(=O)N4CCCC4)cc3C2)nc1
",1.40598,0.84382325638,2.5928879688251847
"C[NH+](Cc1cc(Cl)ccc1OC[C@@H]1CCCO1)C(C)(C)CO
",1.6834,0.8066393731020001,3.969967162586743
"N#C[C@H]1CN(C(=O)c2cc(NN)ccc2[N+](=O)[O-])CCO1
",0.24498000000000006,0.473682004779,3.2290639327308384
"C[n+]1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
",5.3862,0.352449038856,2.6087834607088656
"Cc1ccccc1Cc1noc(C[NH+]2CCCSCC2)n1
",1.49062,0.938352652791,4.110096319143091
"COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1
",3.267,0.7290085646080001,3.3719448588898877
"COc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1F
",4.3101,0.602632113271,2.320400005588869
"CCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1
",4.09564,0.725637343372,1.9986480687558288
"Cc1cc(C)nc(Nc2ccc([C@H]3CCCN(S(=O)(=O)N(C)C)C3)nc2)n1
",2.2178400000000003,0.843938340468,3.058513955834304
"FC(F)(F)c1ccc(N2CCCN(c3ncnc4c3cnn4-c3ccccc3)CC2)nc1
",3.946,0.465498828913,2.426322536440603
"CC(C)N(C(=O)C[S@@](=O)c1nncn1C(C)C)c1ccccc1
",2.4082,0.8135353352410001,3.3452252614756093
"COC(=O)Cc1ccccc1NC(=O)c1cnc(C2CC2)s1
",2.9883,0.852395395818,2.2693022653753427
"Cc1nc2ccccn2c1C(=O)NNC(=O)[C@H](C)Oc1ccccc1C#N
",1.7429,0.691750910652,2.8513932027978672
"O=C(NCc1ccc2ccccc2c1)[C@@H]1C[C@H]2CC[C@@H]1O2
",3.0235,0.928640602325,3.815436263843025
"Cc1ccc2cccc(OCC(=O)Nc3ccc(F)cc3)c2n1
",3.69982,0.776974270178,1.796136975771036
"C[C@@H]1Cc2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2N1S(C)(=O)=O
",2.3981,0.785261037193,2.842846118540603
"COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccn2)cc1
",2.6093,0.738778303497,3.0711515179644806
"Cc1cc(COc2ccc(C=O)cc2)oc1C(=O)Nc1nccs1
",3.68832,0.672048297343,2.410313071548547
"CC[NH2+][C@H](Cc1cnn(C)c1)[C@@]1(C)CCCO1
",0.4836,0.827380434474,4.6561335114523965
"Cc1cccc(C(C)C)c1NC(=O)C[NH+]1CCC(CN2CCc3ccccc32)CC1
",3.41452,0.75571506383,3.3098774316648454
"CN(Cc1ccc(Br)o1)C(=O)Nc1ccccc1F
",3.8451,0.901429119213,2.0868498143518033
"O=S(=O)(c1ccc(F)cc1)N1CCCn2ncnc21
",1.0162,0.835811065052,2.5094386871142618
"CCOc1ccc(S(=O)(=O)/N=c2/nc3nc[nH]c3c([O-])[nH]2)cc1
",0.0479,0.710704438898,3.241439891317029
"CCCCC[C@@]1(Br)C(=O)c2ccccc2N=C1O
",4.1849,0.6432998881549999,3.3747184969112736
"O=C(COc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(I)cc1
",2.7811,0.684870493776,1.9018048740790439
"C[NH2+]C1CC(c2cc3cc(Br)ccc3o2)C1
",2.6345,0.897680723451,3.5752192445791007
"CC(=O)Nc1cc2nc(N)sc2cc1NC(C)=O
",1.7953,0.77542790502,2.3482531026010207
"CCC[C@H](C)NC(=O)[C@@H](C)Sc1nc(C)cc(C(F)(F)F)c1C#N
",4.0659,0.749270113446,3.2574798160194423
"Cn1ncc(C(=O)[O-])c1C(=O)Nc1ccccn1
",-0.5691,0.8121497289,2.6637600413765306
"Cc1nc(C[NH+](C)C[C@@H]2[C@H](O)C(C)(C)OC2(C)C)cs1
",1.03072,0.8849334941470001,5.050265043180809
"O=C(NC[C@H](O)c1ccco1)c1ccnc(Cl)c1
",1.7914,0.8334707599869999,2.6916062797167037
"Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@H](C#N)c2cccc(Cl)c2)no1
",3.0777,0.7400633480750001,3.2451608421524245
"CC[C@H]1C(=O)N[C@](C)(CC)C(=O)N1CC(C)(C)S(C)(=O)=O
",0.7153,0.8232072823919999,3.8574956915534435
"COc1cc(NC(=O)N(C)Cc2ccncc2)c(OC)cc1Cl
",3.4161,0.890542451879,2.067841455666142
"C[C@H](Cc1nnc(SCC(=O)c2ccc(F)cc2)o1)c1ccccc1
",4.5299,0.439607167941,2.5820523840190788
"Cc1cccc([C@H](C)C(=O)N(C)CCC2CCN(c3cc[nH+]cc3)CC2)c1
",3.67772,0.7608265691670001,3.6299670946954437
"CC(C)(C)OC(=O)NNC(=O)c1ccc(SC(F)F)cc1
",3.1708,0.653947166553,2.1980949940585437
"CC(C)(CCC#N)CN1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",1.31538,0.848884208325,5.35845240058544
"C[NH2+]C[C@@H]1CCN(c2ccccc2)C1
",0.7061,0.758499341321,3.3155540130842924
"CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC)CC2=O)cc1
",4.1391,0.691973851558,2.5489831532498464
"CO[C@]1(C)C[C@@H]([NH2+]CCNS(=O)(=O)c2cccnc2)C1(C)C
",0.1269,0.715105877958,4.314401248337058
"COc1cc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2cc1OC
",5.1566,0.463751176668,1.9310061303124328
"CCc1nc(CCNC(=O)Nc2ccc(NC(=O)OC)cc2)cs1
",3.248,0.735002522535,2.1268420800081174
"O=C(CCCN1C(=O)c2ccccc2N[C@@H]1O)NC1=CC2=CC=N[C@@H]2C=C1
",1.5597,0.745831056407,4.053184977248678
"COc1cc(S(=O)(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1NC(C)=O
",2.68444,0.470585578732,2.2742641899483846
"C[C@@H](CCc1ccco1)NC(=O)c1ccc(C#N)cc1
",2.90238,0.898739674151,2.4270083399950093
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc2c(c1)NC(=O)CO2
",3.2081,0.880573272141,3.3380150652317218
"CCc1nn(C)c2c1[nH]c(=S)n2[C@H](C)Cn1cccn1
",2.45249,0.750590158128,3.704057327849257
"O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
",0.6277,0.611313112018,3.8261036975986786
"CCOc1ccc(NC(=O)[C@@H](Sc2nc(C)cc(N)n2)C(C)C)cc1
",3.52132,0.5664877928859999,2.7531041398719207
"FC(F)(F)c1nc(Cl)c(Cl)c(Cl)c1Cl
",4.714,0.600804538461,2.82285860767016
"Nc1ccc2oc(NC[C@@H]3CCCCO3)nc2c1
",2.391,0.8149418120020001,2.8739919366790527
"N#Cc1ccnc(CBr)c1
",1.84818,0.64801351979,2.673009476565623
"Cc1cc(=O)n(CC(=O)N2CCCC[C@H]([NH+](C)C)C2)nc1C
",-0.61426,0.844126471753,3.790943351183039
"Cc1c(C)c(C)c(S(=O)(=O)NCC2CCN(C(=O)c3cccnc3)CC2)c(C)c1C
",3.4544,0.772649855001,2.430565965195978
"Cc1ccc(CN(C(=O)c2ccc(C)c([N-]S(C)(=O)=O)c2)C(C)C)o1
",3.91204,0.75306968098,3.1402016380136115
"O=[N+]([O-])c1ccccc1Oc1cccc(I)c1
",3.9917,0.464954834092,1.906021389532864
"c1ccc(CC[C@@H]2CCCN2c2ccc3nnnn3n2)cc1
",2.1209,0.7402399354629999,2.8816676868473734
"COCc1cc(C)nc(N)c1C#N
",0.9903,0.7411178471100001,2.525257332426408
"Cc1ccc(NC(=O)COCc2ccccc2Cl)cc1S(C)(=O)=O
",3.20722,0.837606948366,1.9852188179760333
"CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
",2.4495,0.910341063772,1.6237995886019316
"O=C1O[C@@H]([C@@H]2OC(=O)C([O-])=C2C(=O)c2ccccc2)/C(=C(/[O-])c2ccccc2)C1=O
",-0.3248,0.230432074148,3.9830320337786014
"CC(=O)Nc1ccc(NC(=O)CSc2cc(N3CCN(c4ccccc4F)CC3)ncn2)cc1
",3.6315,0.383995426926,2.300294122250333
"CN1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)CC1=O
",2.0786,0.929465020103,2.4611248290033494
"CO[C@@]1(C)C[C@H](NC(=O)Nc2cccc(C(=O)N3CCCC3)c2C)C1(C)C
",3.5561199999999995,0.827426906919,3.3282160983105684
"O=C(Cc1csc(-c2ccccc2)n1)NC[C@@H]1CCOC1
",2.5053,0.921899368422,2.5561491727411063
"Cc1cc(C)cc(NC(=O)c2c(O)cc(F)cc2F)c1
",3.53954,0.860953622687,2.068651692827334
"COc1cc(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)cc(Cl)c1OC
",3.7959,0.617237855343,2.1670050823304887
"Cc1cnc(SCC[C@@H]2CCC[C@]2(O)C[NH3+])nc1
",1.04032,0.626460820995,4.265608656508732
"CCc1c2c(O)n(-c3ccc(F)cc3)nc2cc([O-])[n+]1CCCN1CCOCC1
",1.516,0.641128562985,3.2862306305110307
"c1csc(Cn2cccc2CN2CCC[C@@H](CN3CCOCC3)C2)c1
",3.1421,0.779694519501,2.9044059994036933
"C[C@H](CNC(=O)c1cnn(Cc2ccccc2)c1)c1ccc(F)cc1
",3.604,0.728048834625,2.3996696917113844
"Cc1ccc(C)c(OCC(=O)NCc2ccccn2)c1
",2.39364,0.907643971911,1.7942024350675505
"CCCC1CCC([NH+]2CCC[C@H]2CN2CCOCC2)CC1
",1.7248,0.8381304836460001,4.412403819274778
"CC[C@H](C)N(C)C(=O)N[C@@H](C)c1nnc2ccccn12
",2.2302,0.932715454444,3.1898129173109715
"CCc1ncc(C[NH+](CC(N)=O)CC(C)C)s1
",0.2317,0.7515187455910001,4.508266308278309
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(F)cc1F
",2.2968,0.814381392071,3.101035342543136
"Cc1ccc(NCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C
",2.1676,0.8116030586830001,2.130048774404072
"CCn1cc(C(=O)Nc2ccccc2SCC(N)=O)cn1
",1.7327,0.801389154878,2.1730230206929253
"CC[C@H](NC(=O)N1CC[C@@H](C)[C@H](O)C1)c1ccc(F)cc1F
",2.8282,0.895387321639,3.3126025759485502
"C[C@@H](OC[C@@H]1CCCCO1)C(=O)N1CCC[C@@H]([NH+]2CCCC2)C1
",0.6303,0.8210689727,4.609319508383161
"C[C@H]1CCC[C@]([C@@H]([NH3+])[C@@H]2CCC[C@@H](C)C2)([NH+](C)C)C1
",1.5166,0.7852096174940001,5.293475231037965
"CC[NH+]1CCN([C@@H]2CC[C@@](CO)([NH2+]C)C2)CC1
",-2.3164,0.550245154811,5.895773896067781
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1F
",3.3064,0.657110324261,3.4989932202023386
"CC(C)[C@H](CNC(=O)Cc1ccc(Cl)cc1Cl)N1CC[NH+](C)CC1
",1.507,0.8009378162180001,3.766163147636649
"Cc1ccc([C@@H](C)[NH2+][C@]2(C)CCS(=O)(=O)C2)cc1F
",1.33572,0.921362706576,4.240957106168032
"C[C@@H](NC1=[NH+]CCCS1)C12CC3CC(CC(C3)C1)C2
",1.7544,0.8113734297949999,5.427066251216825
"Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1C[C@H](C)c2ccccc21
",3.05472,0.704591385695,3.308693653188124
"CC(C)CC[NH2+][C@@H](C)C1(C)CC1
",1.7845,0.652239628995,4.505827262600149
"Cc1cc2cc(CN(C(=O)c3ccco3)C3CCCC3)c(=O)[nH]c2cc1C
",4.32294,0.7183324107790001,2.4163587290707884
"CCOc1ccc(N[C@@H]2CCS(=O)(=O)C2)cn1
",1.0793,0.884349484133,2.8081686912214536
"O=C(Nc1cccnc1N1CCCC1)c1cccc(NC(=O)[C@H]2CCCO2)c1
",3.0516,0.823401228324,2.583203673743373
"COc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc(OC)c1OC(C)=O
",3.627,0.4207947402790001,2.3776164204023083
"O[C@@H](COc1cccc2ccccc12)C[NH+]1CCN(c2ccccc2Cl)CC1
",2.638,0.668831688658,3.487850578058569
"CCC[C@H](C)OC(=O)c1cccc([N+](=O)[O-])c1
",2.9402,0.444124263319,2.3934228300174407
"CC[C@@H](C)NC(=O)NCc1ccc(C[NH+](C)C)cc1
",0.9288,0.71350801999,3.3333176949172483
"COc1ccc(CCC/C([O-])=N/S(=O)(=O)c2ccc(F)cc2F)cc1
",2.4438,0.555268439234,2.61077431309972
"Cc1cc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2ccc(Br)cc2)no1
",3.32322,0.723969895038,2.7626065042800056
"Cc1ccc(/C=C/C(=O)N2CCC[C@H](C[NH+]3CCCC[C@@H]3C)C2)o1
",2.29712,0.8613417773469999,4.4430436281029815
"COc1cccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2)c2ccccc2)c1
",3.1386,0.6805231857590001,2.9575307385206706
"N#Cc1ccc(CNC[C@@H](O)c2c(F)cccc2F)cc1
",2.65968,0.8856945182529999,2.574215791742663
"NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",1.6775,0.89235349373,2.15156034306512
"Clc1ccccc1OCCC[NH+]1CCCC1
",1.7876,0.780784196786,3.542877771584012
"O=C1NC(=O)[C@](Cc2ccccc2F)(C2CC[NH+](Cc3cccn3-c3ccccn3)CC2)N1
",1.6272,0.5060323058990001,4.0822167124713244
"O=C(/C=C/c1ccccc1Cl)Nc1nonc1NC(=O)/C=C/c1ccccc1Cl
",4.6802,0.530350984785,2.5731436981662683
"CCOc1ccc(N2C(=O)S/C(=C\c3cn(C)c4ccccc34)C2=O)cc1
",4.8179,0.584277928476,2.2322336541457144
"CN(C)C1CC[NH+]([C@@H]2CCC(C)(C)[C@@H]2O)CC1
",0.1448,0.73868477616,5.043073937873801
"Cc1ccc(CSCC(=O)N(C)C2CCS(=O)CC2)cc1
",2.5977200000000003,0.832684268606,2.6925823427268227
"C[NH+]1CCC(NC(=O)[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
",1.1396,0.79348739663,3.843395346780788
"C[C@H]1CC[C@H](C)N(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)C1
",2.3879,0.918336458682,2.8196131586296307
"C#CCNC(=O)COc1c(C=O)cc(Cl)c2ccccc12
",2.4339,0.6813807843340001,2.4918224991805413
"O=C(NCCc1cccs1)N(Cc1cccc(F)c1)C[C@@H]1CCCO1
",3.8205,0.7883611043600001,2.6977412407103323
"C[C@H]1CN(Cc2cc3ccccc3nc2Cl)CCO1
",3.1089,0.7782634070569999,2.571182783674645
"Cc1cc(C)c2sc(N3CCN(C(=O)[C@@H]4Oc5ccccc5O[C@@H]4C)CC3)nc2c1
",3.79024,0.608866203517,3.278400421205129
"N#C/C(=C/c1ccc(N2CCCC2)cc1)C(=O)NCc1ccccc1
",3.51018,0.658318104955,1.9833235227941357
"CCc1cc(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)no1
",2.7195,0.772656921549,3.158387223209816
"COc1ccc(N(C)C(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)c(OC)c1
",3.6203,0.742831547881,4.4553488403649295
"CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CN(C(C)=O)c2ccccc2O1
",2.7391,0.669131122714,3.0973579681557077
"COC(=O)C1CCN(C(=O)c2cc3ccccc3cc2OC)CC1
",2.8736,0.8072865805889999,1.9162400438090224
"CC[C@H](C[NH3+])[C@@](C)(O)c1ccccc1C
",1.47062,0.7808033191629999,3.874172163800372
"Cc1ccc(S(=O)(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1
",1.52662,0.92094821408,2.9694956439414533
"CCNC(=O)c1ccc(C)c(NC(=O)N[C@H](C)Cc2ccc(C)cc2C)c1
",4.11426,0.6916504990029999,2.4803477437760915
"COC(=O)C[C@H]1CCCC[NH+]1Cc1c(C)nn(C)c1Oc1cccnc1
",1.41632,0.798265611171,4.300196964813547
"C[C@H]1C[C@@H]1NC(=O)NCc1ccc(OCc2ccccn2)cc1
",2.8682,0.855453566072,2.6876468249632968
"CN(CC(=O)N[C@@H](C#N)C(C)(C)C)C(=O)c1ccccc1
",1.81308,0.923926217959,2.803579383659221
"C[C@H](COc1cccc(F)c1)OC(=O)c1cccc(CC#N)c1
",3.51608,0.7481309841789999,2.6041791752541403
"CC(C)CC(=O)N1CCC[C@H]1C[C@H](C)O
",1.7944,0.778710118684,3.0761871638003715
"CC[C@@H]1CCC[NH+](CC2(CS)CCC2)CC1
",2.1815,0.6988714910089999,5.026224058806326
"C[C@@H](C1CC1)n1nccc1NC(=O)C[NH+]1CCC(CC(N)=O)CC1
",-0.0371,0.6723462117560001,4.316072040236587
"CCCC(=O)N1N=C(c2cccc(NS(=O)(=O)CC)c2)C[C@H]1c1ccco1
",3.519,0.766106090466,2.9715450246602138
"CCOc1c(Br)cc(CNn2nnnc2N)cc1OC
",1.1688,0.8221181561550001,2.6670822789079214
"O=C(CN1CCN(C(=O)CCCc2cc(F)ccc2F)CC1)NC1CC1
",1.7103,0.806733132722,2.103242134353017
"Cc1cc(NC(=O)C(=O)N2CC[C@H](C)[C@H](O)C2)no1
",0.15082,0.724397528751,3.2866227518345816
"C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)Cc2ccon2)cc1Cl
",3.5238,0.882596654175,2.7863811760017434
"COc1cc(CN(C)CCc2ccncc2)ccc1O
",2.4703,0.876563550546,1.9764858358772663
"CC[C@H]1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1C[C@@H](C)O
",1.2015,0.84591515674,4.426506504357163
"COC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccccc2OC)ccn1
",2.8541,0.794812549519,2.5378739170634983
"Cc1cccc(NCc2cc(F)ccc2[N+](=O)[O-])c1C
",3.96284,0.6544419921819999,1.9848131380487783
"CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccco3)n1C1CCCCC1)OCO2
",4.7054,0.37504434454,2.6005545069365805
"COc1ccc(C[NH2+][C@H](C)c2cccc3ccccc23)cc1O
",3.3786,0.744140811713,3.186116270466618
"O=C([O-])CCN(C(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2)c1ccccc1
",-0.6522,0.673981526412,4.944024145460916
"COc1cccc([C@H](C)CC(=O)Nc2ccc(Cl)cc2NC(C)=O)c1
",4.4393,0.7653668162970001,2.4223716984003474
"Cc1cc(CN2C(=O)N[C@@](C)(c3ccccc3C)C2=O)on1
",2.25864,0.883992364701,2.7841492528223832
"COc1ccc([C@H]2CC(=O)NC(NC(=O)c3cccc(Br)c3)=N2)cc1
",2.8047,0.823649378273,2.7600949354817
"O=C(CN1CSCC1=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1
",2.3692,0.832824819132,2.880939219390981
"OC[C@H]1CCC[NH+]1C[C@H]1CC(c2ccc(Cl)cc2)=NO1
",0.8726,0.879283023028,4.62663705659355
"C[C@H](NC(=O)NCc1cccnc1)c1ccc(OC(F)F)cc1
",3.2434,0.844621839631,2.4440345598695234
"Cn1cc(N2CCC[C@H](SCc3nccn3C(F)F)C2=O)cn1
",2.4405,0.8379321455509999,3.610711482946448
"O=C(Nc1cccn(Cc2ccccc2)c1=O)c1cc2c(F)cccc2[nH]1
",3.7693,0.563849363451,2.1658732991161287
"O=C(CSc1ccnc(C(=O)[O-])c1)NCC(F)(F)F
",0.2157,0.80452491007,2.8587693055154664
"O=C(N[C@H](CO)c1ccco1)C1(c2ccccc2F)CC1
",2.3001,0.888974716188,2.9157745922641745
"Fc1cccc([C@@H](Cl)Cc2nc3ccccc3s2)c1
",4.958,0.595378056886,2.6068655808774435
"COc1ccc(CBr)c(O[C@@H]2CCOC3(CCC3)C2)c1
",4.0706,0.744425751305,3.5494944068657817
"CCOc1ccc([C@@H](c2nnnn2C(C)(C)CC)N2CC[NH+](C)CC2)cc1
",1.1366,0.798707766168,3.8391158748626433
"O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)CCC(=O)N2
",4.732,0.651771094827,2.0643349367827373
"O=C(/C=C/c1ccco1)N1CCC(c2nc3ccccc3[nH]2)CC1
",3.5753,0.7317557556919999,2.359237354369217
"Cc1cc(C(=O)NC[C@H](C(C)C)[NH+]2CCC(C)CC2)ccc1F
",2.20332,0.8588586730750001,3.866332953783301
"COCCn1cc(C[NH+](C)Cc2[nH]nc3c2CCCC3)c2ccccc21
",2.1045,0.6861084549609999,3.932259888318242
"CC[NH+](CCc1nccs1)[C@H]1CC[C@H](C)C1
",1.779,0.8348354018340001,4.9082021088258445
"COC[C@@H](O)COc1ccc(C(=O)[O-])nc1
",-1.1688,0.6922195799840001,3.1987588889250334
"O=C(COc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",4.1348,0.698517433372,2.161992751763254
"CC(C)[C@H](C)NC(=O)N[C@H](C)c1ccc(F)c(Cl)c1
",3.8838,0.8381109174770001,2.752657757751741
"CC(C)Oc1cncc(C(=O)OCCC(F)(F)F)c1
",2.978,0.7685738366220001,2.3572317489543817
"Cc1ccccc1OCCC(=O)N1CCO[C@@H](c2ncncc2-c2cc[nH+]c(N)c2)C1
",2.21732,0.657394302799,3.790308312983295
"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1cccc(NC(C)=O)c1
",2.8631,0.80567255407,4.313075585142221
"CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)Cc2cccc(C)c2)C1
",4.197019999999998,0.599128734114,2.9364488936454136
"CCOCCC(=O)Nc1c(C)cccc1OC(F)F
",2.96152,0.769473775192,2.1427385884949306
"Cc1nc(Nc2nncs2)cc([C@H]2CCCN2C(=O)C[NH+](C)C)n1
",0.18812,0.822073487369,4.06791687038449
"CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1
",3.69332,0.611985481348,2.34911184552781
"Cc1nnc2ccc(C(=O)N3CCC(Nc4cccnn4)CC3)cn12
",1.54442,0.787135215484,2.582685588126063
"O=C(COC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc2ncccc12
",3.0786,0.465837207045,2.425996692228715
"COc1ccc(-c2noc(CNC(=O)Nc3ccccc3)n2)cc1OC
",3.0755,0.697287270228,1.932255335617505
"Cc1cc(=O)c(C(=O)N2CCO[C@H](C)C2)nn1-c1ccccc1F
",1.54092,0.8450982379909999,2.7673859323146583
"CCC[C@@](C)(CO)NC(=O)Nc1ccc([S@](C)=O)cc1
",2.0966,0.755356190556,3.3042067634648173
"C[C@H]1OCC[C@H]1NC(=O)N[C@@H]1CCC[C@@H]1OCc1ccccc1
",2.6009,0.874730948578,3.4883818226055663
"COc1cccc(NC(=O)N(Cc2ccco2)[C@H](C)c2ccco2)c1
",4.6765,0.676116377243,2.6897254609421544
"CCc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2F)cc1
",2.4296,0.885976665081,3.044413966522221
"OCC[NH+](C1CC1)[C@@H]1CCOC2(CCSCC2)C1
",0.4708,0.7966916451880001,5.68426774900832
"COc1ccc(NC(C)=O)cc1NC(=O)N[C@H](c1cccs1)C(C)C
",4.2339,0.691170475513,2.5570365813434925
"CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N
",3.54432,0.859094812027,2.232509933429517
"CCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1
",3.1836,0.8162816564190001,3.104376566386736
"C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1cccc(-n2cc[nH]c2=S)c1
",3.81257,0.653798474252,2.8683614585119184
"O[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1
",0.9431,0.759249045017,4.0004963907848765
"O=C(NNc1ccc(-n2cccn2)nn1)N[C@H](c1ccccc1)c1ccco1
",2.6710000000000003,0.445308146592,3.0648386971390185
"O=C1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1
",2.8429,0.777372981675,2.3144239060985954
"CNC(=O)c1ccc(CNC(=O)Nc2cc(F)c(OC)c(F)c2)cc1
",2.6547,0.7735606148649999,2.0101301659425275
"CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
",3.8945,0.708318745046,1.932266873565549
"COC(=O)c1ccccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
",2.1232,0.765657100572,1.9363580458387928
"Nn1c(COc2ccccc2)nnc1SCc1ccc(Br)cc1
",3.6257,0.5003844636300001,2.027494996854431
"C=C(C)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
",3.2072,0.363539233514,2.3667788431042336
"C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)C1
",3.8066,0.6609741579,2.621879172711802
"CCCCNC(=O)N1C[C@H](C(=O)NCC)CC[C@H]1c1ccc(F)c(C)c1
",3.53302,0.741948025618,3.0398858421524237
"CCOC(=O)CN1C[C@@H](C)C(=O)Nc2ccccc21
",1.6443,0.8484520705699999,2.730839387448229
"C[C@H](O)[C@@H]1CCCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1
",1.5747,0.847913824633,3.3070641206539104
"CCCNC(=O)[C@H](C)n1c([C@@H](C)Cl)nc2cnccc21
",2.8183,0.856993744113,3.2078632669613203
"COc1ccccc1NC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1
",4.9424,0.604675471083,1.6476921956042538
"Cc1[nH]c2ccc(C(=O)N3CCN(c4ncccc4F)CC3)cc2c1C
",3.28124,0.757010008629,2.2384995518337227
"C[C@H]1C[NH2+][C@H]2[C@@H](CCC2(C)C)S(=O)(=O)C1
",0.1715,0.663712379829,5.455224645258019
"CCO[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2F)C1
",2.1544,0.8590868931910001,2.61247564952758
"CCC[NH2+][C@H](c1cc(C)c(Br)s1)C1CC1
",3.24352,0.843020512679,4.62833487640245
"C[C@@H](Cc1ccco1)NC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.3805,0.882030869518,3.920485293873512
"O=C(/C=C\c1ccccc1Cl)Nc1ccc(Cn2ccccc2=O)cc1
",4.2019,0.6623170338100001,2.027985797155969
"Cc1cccnc1NC(=O)CCn1c(=O)oc2ccccc21
",2.32672,0.80248932667,2.11413874180214
"CCN(C[C@@H]1CC[NH+](Cc2ccccc2)C1)C(=O)c1cc(C(C)(C)C)[nH]n1
",2.2743,0.822374552094,4.2276250270773925
"CC(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1
",1.9441,0.483197680644,2.2626320939308466
"Cc1nc2c(-c3ccccc3)nc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc2s1
",3.78962,0.463543836306,3.31313158965912
"CCS(=O)(=O)CC(=O)Nc1ccccc1C(C)C
",2.1832,0.893568771646,2.025060618299607
"Cc1cc(C)c(O)c(NS(=O)(=O)C2CCOCC2)c1
",1.92974,0.8369255163160001,2.4975702452996664
"Cc1cccn2c(=O)cc(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc12
",3.97332,0.5282929798129999,2.071050776924237
"CC[C@@](C)([NH3+])c1nc(C)c(-c2ccco2)[nH]1
",1.84522,0.8337915012360001,4.077860637176781
"CCS(=O)(=O)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
",2.129,0.816648385684,3.4176165753397747
"Cc1oc(-c2ccco2)nc1CC(=O)N1CCc2c(F)ccc(F)c2C1
",3.64862,0.698158990783,2.6508791776133482
"CC[NH2+][C@H](CC)CN1CC(=O)N2CCCC[C@@H]2C1=O
",-0.4284,0.7634112802930001,4.248154135110232
"COc1ccc(Cn2c(S[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)nc3ccccc32)cc1
",0.9852,0.462098070627,3.559538840961697
"CC(=O)c1ccc(-c2cc(Br)ccc2F)cc1
",4.4578,0.714862194054,1.6564868764395762
"CC(C)OC1CCC([NH2+][C@H]2C[C@@H](C)N(C)C2)CC1
",1.3786,0.830890421954,4.675621778680679
"CN(C)c1ccc(C[NH2+][C@@H](C(N)=O)c2ccccc2)cc1
",1.0426,0.8438050263920001,3.3264796770099387
"Cc1cc(S[C@@H]2CCCNC(=O)C2)ccc1N
",2.33802,0.793036901784,3.0600590758368367
"C/C(=N/NC(=O)COc1ccccc1)c1ccc(-c2ccccc2)cc1
",4.2728,0.514221419454,1.752524023876617
"COc1ccc(OCC[NH+](C)Cc2ccccc2)cc1
",1.7889,0.8361595891820001,3.116672447212653
"CC[C@@H]1CCCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C1
",3.7037,0.83121912618,2.6994137164708008
"OC1(C(F)(F)F)CCN(Cc2nnnn2-c2ccccc2)CC1
",1.5515,0.934977104543,2.558487938654308
"Cc1ccsc1[C@@H](C)[NH2+][C@H]1CCCN(c2ccn(C)n2)C1=O
",1.61002,0.938821564797,4.370411843870558
"O=C([O-])c1cccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1
",3.0917,0.493197295567,2.4444845693432833
"C[C@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCN(C)c2ccccc2C1
",0.5341,0.754401346793,4.1236122927734575
"Cc1nn(C)c(C)c1C(=O)NNC(=O)CN1CCCc2ccccc21
",1.25074,0.833485253065,2.307041126286533
"COc1ccc([C@H]2C[C@H](C)N(C(=O)NCc3cc(C#N)ccc3F)C2)cc1
",3.79358,0.867011837061,3.0656230027858946
"C[C@@H](NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1)[C@H]1CN(C)CCO1
",1.5839,0.8013564079909999,3.5038429107594924
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NC3CCC(C)(C)CC3)C2)CC1
",1.3496,0.796985783902,3.9002789008121437
"C[NH+]1CCC(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
",0.6409999999999999,0.572311507677,3.1971784313839304
"COc1ccc([C@@H]2C[C@@H](C)N(C(=O)/C=C/c3cccnc3)C2)cc1
",3.508,0.790727343321,3.014701029588481
"COC(=O)c1ncn2c1C(=O)N(Cc1ccc3c(c1)OCO3)[C@](C)(C(=O)NC1CCCCC1)C2
",2.262,0.6715693269249999,3.2808172323352367
"Cc1cc(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)nn1C(C)(C)C
",3.3332,0.860769181072,2.7290655328283453
"CCN(C(=O)CSc1nnc2ccccn12)c1cccc2ccccc12
",4.0277,0.485052898374,2.2687195704353207
"CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1
",2.5869,0.457660542255,2.185201343164868
"Cc1ccc([C@H](C)NC(=O)c2cccc(N3CCCNC3=O)c2)cc1
",3.40572,0.880030952755,2.4646063114296943
"C[C@]12CCC[C@@H]1[C@@H]1CC(=O)[C@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2
",4.1673,0.644168464263,4.160882106084244
"O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2ccccn2)CC1
",1.8663,0.847489842952,2.037636197655175
"COc1ccc2[nH]c3c(c2c1)CCN[C@@]31C(=O)N(CC(C)C)c2ccccc21
",3.5684,0.717960531354,3.51843022496292
"Cc1nc(N2CCN(C(=O)C3CCCC3)CC2)cc(N2CC[NH+](C)CC2)n1
",-0.04148,0.829596711151,3.2611342458616903
"Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)s1
",0.90532,0.631850192696,2.6517891862848093
"C[C@H]1C[NH+](C)CCN1CC1CCN(C(=O)c2cnccn2)CC1
",-0.4524,0.851507519359,4.1136978739143455
"C[C@H](c1ccccc1)N1C(=O)N[C@](NC(=O)c2ccncc2)(C(F)(F)F)C1=O
",2.383,0.782424393051,3.284137473775002
"O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)N1CCC[C@H](N2CCCC2=O)C1
",3.3477,0.8553232932829999,3.596467838827664
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1
",4.52232,0.522000149989,2.6268161885768624
"O=C(NC1(c2cccc(F)c2)CC1)[C@H]1COc2ccc(F)cc2C1
",3.3214,0.921227856678,2.8764756939139016
"Cc1cc(N(C)C)ccc1NC(=O)N[C@@H]1CCC[C@@H](C)C1
",3.76122,0.863419469164,2.776356604420668
"C[C@H]1CN(CCC(=O)NNC(=O)c2ccncc2Cl)C[C@H](C)O1
",0.9953,0.810065910161,3.0702047795087517
"CN(C[C@H]1CCCN1C(=O)COc1ccccc1F)C(=O)OC(C)(C)C
",3.0624,0.7941810665160001,2.7123971324306915
"Nc1nc(CCC(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)cs1
",2.2414,0.843427502151,2.832501761197003
"C[C@@H]([NH2+]C[C@H](O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1N(C)C
",2.5352,0.810438870393,3.9422039138067966
"C[C@@]12CC3CC(n4cccc4)(C1)C[C@](C)(C3)C2
",4.1936,0.653302271702,5.523859498086611
"CC(C)(C)c1cc([N-]S(=O)(=O)c2cccc3ccccc23)no1
",4.5194,0.676833415097,3.1481400133584487
"CCSc1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cccc2s1
",4.69572,0.475612259832,2.45760082318912
"O=C(Cn1ccc(=O)[nH]c1=O)N1CC[NH+](Cc2ccccc2)C[C@@H](O)C1
",-2.1752,0.613647260625,4.081405280821864
"CC[C@]12OCCN1C[C@H](c1ccccc1)O2
",2.1539,0.763069049598,3.687001472881613
"COc1ccccc1-c1nn2c(-c3cc(-c4ccc(Cl)cc4)n[nH]3)nnc2s1
",4.5719,0.449939109055,2.4645056684900557
"Cc1cc(C)cc(NC(=O)CN2CC[NH+](CCC(C)(C)C)CC2)c1
",1.87864,0.8692107770399999,3.3536845522417664
"O=C(NCc1ccc(Cn2ccnc2)cc1)NNC(=O)[C@H]1CCCO1
",0.9408,0.714373157116,2.7967962459790368
"CN(CC(=O)N1CCCC1)c1ncnc2c1oc1ccccc12
",2.4346,0.7431593868909999,2.40746859042504
"CCN(CC)C(=O)N1CCC(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)CC1
",2.0316,0.674472351949,2.356897942159124
"CS(=O)(=O)[N-]c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)[nH+]c1
",2.2059,0.7868719140880001,3.8532121156841748
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCC(=O)OCc2ccccc2Cl)C1
",0.748,0.671192560523,3.763672796173614
"CCn1c(N)c(C(=O)CN2C[C@H](C)S[C@@H](C)C2)c(=O)[nH]c1=O
",0.1472,0.783595269529,3.5318221479459257
"[NH3+]C[C@@H]1C[C@@H]1c1cccs1
",1.0935,0.6689970788930001,4.3735295655181226
"O=C1/C(=C/c2cccc(Br)c2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21
",4.833,0.396582120832,2.325435236970355
"COC[C@H]1CN(Cc2cc(-c3ccccc3)[nH]n2)CCO1
",1.9239,0.917999378825,2.877033788125722
"CCCC(=CC(=O)Nc1c(C)nn(C)c1OC)CCC
",3.20222,0.768054900967,2.8757645133401546
"Fc1ccc(NC2CCOCC2)cc1
",2.4166,0.782128697844,1.8191113549229083
"O=C(CNC(=O)c1ccccc1Cl)Nc1cccc(C(=O)NC2CC2)c1
",2.6007,0.726978171336,1.7662286464710366
"Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC[NH+]3CCCC[C@H]3C)n12
",0.92122,0.617988455258,4.375520301086725
"CCS[C@H]1CCCCN(C(=O)NC[C@@H](C)C[NH+]2CCN(CC)CC2)C1
",1.1601,0.7144112950139999,4.492753471855655
"O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",3.7806,0.444410549185,2.2222446081511555
"CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCN(c3cccc[nH+]3)CC1)C2=O
",1.2953,0.7204174260349999,3.814182497997409
"C[C@@H](O)[C@@H]1CCC[NH+](Cc2coc(-c3ccc(F)c(F)c3)n2)C1
",1.7955,0.908365788416,4.514734317179416
"CCOC(=O)CSCC(=O)N1C[C@H](C)O[C@H](C)C1
",0.9185,0.708795960292,3.016896346969532
"CS(=O)(=O)[C@@H]1CC[C@H](OC(=O)C2(c3cccc(Cl)c3)CCCC2)C1
",3.6607,0.7383677422130001,3.3973304310760266
"CCN(C(=O)/C=C/c1ccc2ccccc2n1)[C@@H](C)C(C)C
",4.141,0.747058031469,2.8455626197832906
"C[C@H](C(=O)NCCn1cccc1)S(C)(=O)=O
",0.0374,0.816986431092,2.945805392421537
"CCn1nc(C)c2nc(N)n([C@H]3CCC[C@@H]3OC)c21
",1.88332,0.923276420113,3.715759069798187
"C[NH2+][C@]1(CO)CC[C@@H](n2nc(C)cc2C)C1
",0.14924,0.7875424526070001,4.619689443421711
"Cc1ncccc1NCc1ccc(Br)cc1F
",3.90372,0.897864713833,2.0524877356867113
"CC(C)(C)OC(=O)CCSc1nnc(N2CCCC2)s1
",2.9622,0.609028375891,2.3751929931936355
"CCOc1ccc(CC(=O)NCC2CCN(C(=O)c3cnccn3)CC2)cc1
",2.0864,0.7959529681640001,2.161691305346423
"CCC[C@@H](C[NH3+])[C@H](O)CCC1CCCCC1
",2.366,0.690809398057,3.757307135729404
"CCN(C(=O)c1c(F)ccc(C)c1F)c1ccc(C#N)c(Cl)c1
",4.465,0.795128298625,2.4753638424527415
"C/C=C(/C)C(=O)NC[C@H](c1cccs1)[NH+](C)C
",1.0161,0.765285029074,4.2013994186462025
"CNC(=O)c1cc(C)ccc1NC(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",2.20782,0.7246508266859999,2.6284355104901738
"C[C@H](c1nc(-c2ccccc2)no1)N1CCO[C@H](c2ccccc2F)C1
",4.0102,0.684065702941,3.0231020364844072
"N#Cc1csc(CNc2cccc3[nH]ncc23)c1
",3.10818,0.744802795941,2.5537646277335693
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C1
",1.9428,0.60285591747,3.411919867080533
"Cc1ccc2c(c1)N(C)C(=O)[C@@](C)(C(=O)NCCn1cc[nH+]c1)O2
",0.54092,0.848168704033,3.9564233605580568
"CCOC(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21
",4.08072,0.763516288397,2.9020200064478217
"Cc1cccc(C)c1NC(=O)CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12
",5.47884,0.237789124009,2.2156194347036298
"N#Cc1ccc(C(F)(F)F)nc1N1CC[C@H](Cc2ccccc2)C1
",4.04108,0.8211445464139999,2.7678831599772504
"CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(OCc2ccccc2)CC1
",0.4847,0.7232090795270001,3.704111214275892
"COc1ccc(N2C(=O)[C@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1
",3.7205,0.285407603038,3.4401423830613487
"N#CC1([C@H](O)c2ccccc2F)CCCC1
",2.94308,0.823024336182,3.2766577001138444
"C/C(CCc1ccc2c(c1)OCO2)=N/NC(=S)NC(C)C
",2.5963,0.496051459448,2.4575685226485966
"Cc1cccnc1C[C@@H](Cl)[C@H]1CCCO1
",2.71892,0.734903911048,3.3391217612959
"C[C@H]([NH3+])[C@H](SC1COC1)c1ccccn1
",0.8851,0.8401690790549999,4.173571339624547
"Cc1csc(SCc2ccc(Br)cc2)n1
",4.50632,0.739952763875,2.009188574975651
"CC[NH+](CC)CCN1C(N)=[NH+]CC12CCCC2
",-2.0652,0.549309508944,5.488873498913762
"CCOc1ccc(NC(=O)NC[C@@](C)(O)COC)cc1
",1.6042,0.715714591187,2.5094476774996077
"C[C@@]12NC(=S)N[C@@H](c3cc(Br)ccc3O1)[C@H]2C(=O)Nc1ccccc1
",3.3314,0.641750106008,4.25447987371604
"C[C@H](Cc1ccsc1)N(C)C(=O)Nc1ccc(Br)cc1
",4.6055,0.81785904153,2.6603738113657425
"CCc1ccc([C@@H](C)C(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1
",2.8509,0.794147470332,2.997157852988323
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)NC2CC[NH+](C3CC3)CC2)C1
",0.5751,0.6972593058580001,4.940135027238586
"Cc1ccc(NC(=O)C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)c(C)c1
",3.35664,0.800134270586,2.9318090351745583
"CC(C)n1c(=O)oc2cc(NC(=O)NCc3ccc(F)cc3)ccc21
",3.6362,0.739463574796,2.1591740933195003
"CCCC[NH+]1CCC(NC(=O)c2n[nH]c(CC)n2)CC1
",-0.0557,0.703868252746,4.021392718468362
"CCOC(=O)CCn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O
",-0.05198,0.6427667071350001,2.6968794312089517
"C=CC[NH+](CC=C)Cc1cccc(C(=O)NC)c1
",0.8031,0.695785990925,3.663635118299607
"O=C(COC(=O)C1(O)CCCC1)N1CCO[C@@H]2CCCC[C@@H]21
",1.0047,0.798235931276,3.38679014943596
"COc1ccc(-c2csc(NC(=O)[C@@H](C)OC)n2)cc1F
",2.9312,0.913970766773,2.518956770927124
"Cc1ccccc1[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCCC2
",4.39962,0.7833644273289999,2.5658004609421567
"CCn1cc(-c2cc(C(=O)N3CCC(=O)[C@@H]4CCCC[C@H]43)c3ccccc3n2)cn1
",4.092,0.6369517631189999,3.2384403323765563
"CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3cncc(Br)c3)c(C)c2s1
",5.52074,0.388560074354,2.8422841156841745
"CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
",2.4311,0.26368985824200003,2.954844006834477
"CCc1noc(CC)c1CNC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1
",3.08554,0.8385606026360001,3.042616725065072
"CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
",2.321,0.84371159171,1.9825670457011064
"CC(C)(C)c1nc2cc(NC(=O)C[C@H]3C=CCC3)ccc2o1
",4.4201,0.8167567578589999,2.991740075748796
"CC[C@@H](C)[C@H](C)NC(=O)c1ccc(C)cc1NC
",3.20112,0.827286096142,2.7785112017576026
"COc1ccc(/C=N/n2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1
",3.07702,0.578997394442,2.397495466945873
"CCN(C(=O)CCCc1ccc(OC)c(F)c1)[C@H]1CCS(=O)(=O)C1
",2.1926,0.752632093742,2.7360701406436423
"COc1ccc(C)cc1NCC(C)(C)S(C)(=O)=O
",2.2387200000000003,0.894217555907,2.377809861343797
"CSCC[C@@H](C)NC(=O)N1CCC[C@H]1C[NH+]1CCCC1
",0.9807,0.778161169367,4.563873160225951
"C[C@@H](C(N)=O)S(=O)(=O)Cc1noc(-c2ccccc2Cl)n1
",1.1786,0.8908466829739999,2.9187232095701514
"CCCCSc1nc2n(n1)[C@@H](c1sccc1C)C(C(C)=O)=C(C)N2
",4.41812,0.582738538987,3.598202694656794
"CCNS(=O)(=O)c1ccc(CC(=O)[O-])cc1
",-0.7228,0.770558028792,2.3909613554914446
"CCNC(=O)c1ccc(C[NH2+]C2CCN(C(=O)OCC)CC2)cc1
",1.1206,0.829142188472,2.956621718017168
"CC(/C=C/c1ccccc1)=N\NC(=O)c1cccnc1
",2.9007,0.676666928233,2.1132526654179635
"O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N[C@@H]1CCc2cc(F)ccc21
",3.6914,0.661230058793,2.908563943999983
"Cc1ocnc1CNC(=O)NCC(C1CC1)C1CC1
",2.21842,0.828831854728,2.9527360262531097
"CN(CC(F)(F)F)C(=O)CN1CCC[NH+](Cc2ccc(C#N)cc2)CC1
",0.6695800000000001,0.8450167464820001,3.969765252690712
"COC(=O)C1=C(C)N=C(C(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)[C@H]1C
",2.7325,0.7221974237459999,3.2553837218495665
"C#Cc1cc(F)c(NC(=O)c2ccc(OC)nc2)c(F)c1
",2.602,0.880781844857,2.3629192172491447
"CNc1ccc([N+](=O)[O-])c(-c2cc(F)cc(F)c2)n1
",2.9767,0.677142248668,2.4168125529919724
"CC(C)n1ncc2c(C(=O)[C@@H](C#N)c3ccccn3)cc(-c3ccco3)nc21
",4.15728,0.469784500839,3.2329485001974065
"O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCCc1ccccc1
",3.4897,0.786157345016,2.0358513756647016
"CC(=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)s1
",3.8125,0.857692240624,2.984179411940529
"CCCc1nnc(NC(=O)c2cc(-c3csc(C)n3)c[nH]2)s1
",3.50292,0.731379428389,2.5941343461977464
"Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2
",2.9066400000000003,0.834739192735,2.49168689301211
"[NH3+][C@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1
",0.8263,0.7740919531910001,3.4125716493855647
"CC(C)C[NH+]1CC[C@H](C(=O)Nc2ccn(-c3ncccc3Cl)n2)C1
",1.42,0.867469802552,4.30179888518557
"CCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1F
",3.2069,0.593339417276,3.2828982631399564
"CC(C)(C)C(=O)Nc1ccc2oc(-c3ccccc3)cc(=O)c2c1
",4.4446,0.725898610761,2.0480987052529347
"Cc1ccc(S(=O)(=O)c2ccc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)nn2)cc1
",3.2897199999999995,0.586732589782,2.3112461190478744
"C[NH+]1[C@H]2CC[C@@H]1CN(c1ccc(C(=O)Nc3ccccc3)nn1)CC2
",0.9847,0.888458090086,4.737794499934892
"CC[NH+]1CCN(c2ccc(NC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c(C)c2)CC1
",1.70366,0.674347554876,3.2654554984443016
"C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCc3c(Cl)ccc(F)c32)C1=O
",3.2255,0.7701976744050001,2.9226073086799005
"CC1(C)NC(=O)N(CCC(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)C1=O
",0.8905,0.7254260192470001,3.223238092668537
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C1CC1
",3.425,0.830304484993,3.092806263526612
"CC[C@@H](CNC(=O)NCc1nncn1CC)c1ccccc1
",2.291,0.8253989682420001,2.7776462083258964
"O=C1C[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)CN1c1ccc2c(c1)OCCO2
",1.3128,0.785786955967,2.912208403392297
"Cc1cc(Cl)cc(C)c1OCCOCCS
",3.2820400000000003,0.614540161585,2.3424680557679114
"CCC1(C(=O)NCCO)CCCC1
",1.0653,0.69714762697,2.3878320577011345
"O=C(NCCc1ccc[nH]1)c1ccc(C(=O)NC2CC2)cc1
",1.8794,0.7661730701530001,2.040184895648295
"O=C(CC1CCN(C(=O)NCc2ccc(F)cc2)CC1)N1CCOCC1
",1.9962,0.89461437869,2.100572874079045
"Cc1nc(C)n(-c2ccc(C(=O)N[C@@H](C)C3CCCCC3)cc2)n1
",3.5827400000000003,0.910890543213,2.655309856809829
"C[C@H](CC1CC1)N[C@H](Cc1ccccc1)C(F)(F)F
",3.9382,0.798132107466,3.057820384970677
"COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3Br)n2)c1
",2.787,0.6134100653,2.5823489388609997
"COc1cc2[nH]c(O)c(C(=O)NCCC[NH+](C)C)c(=O)c2cc1OC
",-0.4847,0.524562323646,3.2517229556336567
"Cc1ccc(Cl)cc1N1CCN(CC(=O)NC2CCCCC2)CC1
",3.21932,0.892199371865,1.9389779544916887
"Cc1cccc(OCC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c1C
",3.91954,0.878775433308,2.9071560157724865
"C=CCNC(=S)NNC(=O)c1cc(F)cc(F)c1
",1.2597,0.445129152828,2.3219821449872047
"Cc1sc2ncnc(N[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2c1C
",3.47594,0.715358046969,2.8167995042499636
"Cc1csc(CSc2nnnn2CC[NH+](C)C)n1
",-0.12518,0.7730773838249999,3.666035335494177
"O=C(NC[C@@H](O)c1ccccc1Cl)C1CCCCC1
",3.0699,0.880420415044,2.3268263734182355
"C[C@H](Oc1ccc(F)cc1F)c1ccnc2ncnn12
",2.5425,0.736012595323,2.966073117322942
"Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
",1.98454,0.8212999836049999,2.149031948002131
"CC(C)(C)n1nc(C(=O)Oc2cccc(S(C)(=O)=O)c2)cc1C1CC1
",3.1382,0.608349054949,2.5479706391617185
"CCc1nc(CSc2nnc3n2CCCCC3)cs1
",3.3157,0.7970299783529999,2.5272365808871537
"C[C@@H]1CCN(C(=O)c2cccc(C3OCCO3)c2)C[C@@H]1O
",1.5749,0.906539814426,3.1549284346593947
"CC[C@H]1CN(C(=O)c2ccncc2Cl)CCN1C
",1.9012,0.826269650299,2.7067744969112724
"O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)N1CCOCC1
",0.9767,0.7782465909540001,2.357189423323483
"O=C(NCCc1ccco1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
",3.0529,0.661273545082,1.8642319510021237
"COc1ccc(F)c(NC(=O)N(C)Cc2ccc(F)c(F)c2)c1
",3.7764,0.902188154569,1.9600826301166911
"O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)Nc1cccc(F)c1
",2.4776,0.895693239977,2.230405251778848
"COCCNC(=O)c1ccc(N2CCC[NH+](Cc3ccc(Cl)cc3)CC2)nc1
",1.4064,0.693300428966,3.555707196778603
"Cc1cscc1Cn1c(N)[nH+]c2cc(Br)cnc21
",2.61332,0.785334881998,3.9700045662634085
"COCCNC(=O)c1ccc(I)cc1
",1.6674,0.684241508489,1.7065882779998294
"CC[C@H](NC(=O)[C@H]1C[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1
",3.9658,0.623103803116,2.9774903032948004
"CC(C)Oc1ccc(CNC(=O)c2ccc([O-])nn2)cc1F
",1.4065,0.911464252068,2.6460729158248397
"CC[C@]1(C)NC(=O)N(NC(=O)CNc2ccccc2N2CCCCCC2)C1=O
",2.2306,0.6526932070520001,2.8901635853970173
"C#CCOc1ccc(/C=N/NC2=NC(=O)CS2)cc1OC
",1.2601,0.509429389303,2.737721312739861
"CCn1cc(S(=O)(=O)N[C@H](C)COc2ccc(F)cc2F)cn1
",1.927,0.836998381695,2.7848208658712146
"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1ccccc1C
",2.84152,0.835130832383,1.9001758515612581
"CC(C)CC[NH+](C)CC[C@@H]1CCC[C@]1([NH3+])CO
",-0.2896,0.586021278733,5.664865031371582
"O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1CCc1ccccc1
",2.5163,0.509398684418,2.714712891756818
"CN(CC1CC1)C(=O)CSc1nncc2c1[nH]c1ccc(F)cc12
",3.2107,0.711156099835,2.764962441999069
"CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1
",1.2061,0.730406709715,1.7504229282585708
"COc1cccc(C(=O)N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c1
",3.5456,0.554943588438,2.339000292533962
"NC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2Br)CC1
",1.3181,0.767150913113,3.769165344105069
"C[C@@H](CCNC(=O)NCC(C)(C)c1ccncc1)[S@@](C)=O
",1.8155,0.8122007479979999,3.5688341836472484
"[NH3+][C@@H](CC[C@H]1CCOC2(CCCCC2)C1)c1ccccc1
",3.8793,0.867575101653,4.145770661906297
"COC(=O)c1ccc2nc(C)cc(NC(=O)c3ccc(F)cc3)c2c1
",3.72122,0.718212995907,1.880820906506312
"[NH3+][C@H](C[C@H]1CCCO1)c1cscc1Br
",2.3627,0.905130747582,4.433118092227054
"CCOCc1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1
",4.3554,0.7898552917630001,2.165386867666553
"CCO[C@H]1C[C@H](NC(=O)N2CCN(C(=O)c3ccco3)CC2)C12CCCC2
",2.4848,0.876503388767,3.818773846984605
"C[C@H](NC(=O)[C@H]1CC[C@@H](C[NH3+])O1)c1ccccc1
",0.6533,0.837543871732,3.62542428276276
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3F)c2)C[C@H](C)O1
",3.015,0.831884497288,2.813407803445332
"O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
",3.6782,0.57819846713,2.9668398522263684
"Cc1cncc(C(=O)OCCc2c(C)n[nH]c2C)c1
",2.12946,0.857163746304,2.4347409609410637
"O=C([O-])[C@@H](F)[C@H](O)c1cccc(Cl)c1
",0.4614,0.8169993540389999,3.50630585729982
"COc1cc(OC)c(NC(=O)C(=O)N[C@@H](C)C(C)C)cc1Cl
",2.4564,0.8135630699070001,2.5576508312891395
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",2.38334,0.765866286937,3.260115171282989
"Cc1cccc(C)c1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2Cl)n1
",5.4568400000000015,0.478178461561,2.1159687213358684
"C[C@H](CS(C)(=O)=O)NC(=O)CSc1ccc(F)c(F)c1
",1.6062,0.81506251603,2.693652538299185
"NS(=O)(=O)c1ccc(CNC(=O)CCc2cccc(F)c2)cc1
",1.7221,0.848119987581,1.7854404941276822
"COC(=O)c1ccsc1NC(=O)C(=O)NC1CCCCCC1
",2.3122,0.508275154823,2.1950332827450687
"Cc1cc(C)n(-c2ccc(C(=O)NCc3cscn3)cc2)n1
",2.87564,0.799358404597,2.1810925879559893
"CCc1nnsc1C(=O)NCC[NH+]1C[C@@H](C)C[C@H](C)C1
",0.3911,0.844550048236,4.6302836865417385
"CCCCc1ccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)cc1
",4.1858900000000006,0.631789919615,2.3532162712690066
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)Cc1ccccc1F
",0.3108,0.641949258885,3.09704686090198
"O=C(NCCC(=O)N1CC[C@H]2CCCC[C@H]2C1)Nc1ccccc1
",3.2369,0.876573698671,2.680243112722738
"N#CCOc1ccc(NC(=O)C[C@H]2C=CCC2)cc1
",2.88378,0.8172893091410001,2.6945822242340856
"COc1cccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1
",2.6388,0.842424861654,1.804505216760816
"CCC[NH2+][C@@H](c1cscc1C)c1c(F)cccc1F
",3.39752,0.8482169494410001,4.061572333747214
"CN(C(=O)CO/N=C(/N)C1CCCC1)C1CC1
",1.0862,0.449236370028,2.6639742741482486
"O=C(N[C@H](c1nnn[n-]1)C1CC1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",0.4849,0.714017468075,3.993004453079312
"O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H](c1ccccc1)C1CC1
",2.6901,0.563238147706,2.5761089565895543
"CC[C@@H](C)C(=O)NC[C@@H](C)Oc1ccc(Cl)cc1
",3.2696,0.8464645505320001,2.6389217786806767
"CCC([NH3+])(CC)C(=O)N[C@@H](C)c1cc(C)ccc1OC
",1.98152,0.840383862967,3.321465890984236
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1
",4.6475,0.422683331276,2.2194002039343985
"CCOc1ncccc1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl
",3.5826,0.7684735083059999,2.043930392968204
"Cc1ccc(NC2CCN(C(=O)[C@@H](C(C)C)n3cncn3)CC2)n[nH+]1
",1.09582,0.888510274957,3.9263525736182094
"Clc1ccc(COCc2ccc3c(c2)C[NH2+]CCO3)cc1
",2.5126,0.940521992486,2.9679078884222427
"CCN(CC)S(=O)(=O)c1ccc(=O)n(CCC(=O)N2CCC[C@H]2C)c1
",1.2798,0.733499907791,2.832203628362969
"CN1CCO[C@@H](CNC=O)C1
",-0.937,0.565623715748,3.3253560126756447
"COc1ccccc1-n1ccn2c(S[C@@H](C)C(=O)c3ccc(C)c(C)c3)nnc2c1=O
",3.86914,0.327759066032,2.921397225450137
"C[C@@H](c1c(F)cccc1F)N1CCN(C(=O)C[NH+](C)C)CC1
",0.3145,0.8868724217499999,3.557217966567654
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)OC[C@@H]1CCCCO1
",3.98352,0.7653267703550001,2.5987498369001845
"CCN(Cc1ccccc1)C(=O)[C@@H](C)Sc1nncn1C(C)C
",3.3883,0.7150971664329999,2.758022891970116
"CCc1noc(C[NH+](C)CC2=Cc3cc(Br)ccc3OC2)n1
",1.8852,0.884927403964,4.131397856677544
"O=C(C(=O)N1CCN(Cc2ccc(F)cc2)CC1)N1CCCC1
",1.0923,0.7768707582,1.950718793952856
"CC(=O)N[C@@H](C(=O)NC[C@@](C)(O)c1ccc(F)cc1)C(C)C
",1.3101,0.749469437343,2.8978912483370585
"C=CCOc1ccccc1C(=O)NN
",0.8549,0.32662282029,1.9574912365797117
"Cc1ccc(NC(=O)CNc2ccccc2C(=O)N(C)C)c(C)c1
",3.0558400000000003,0.8777188076569999,1.8478376990949137
"C[C@H]1CCC[NH+]1CC(=O)NCc1cc(N(C)C)[nH+]c2ccccc12
",0.4033,0.8529843764920001,5.0729726408416775
"CCOC(=O)CC[C@@H](C)NC(=O)c1cc2ccccc2n1C
",2.6399,0.831662993145,2.5321083953192307
"COCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2C=c3ccccc3=[NH+]2)cc1
",-0.5019,0.7659405629989999,3.7777942392317683
"Cc1ccc(F)cc1N1C(=O)CS[C@@H]1c1ccccc1[N+](=O)[O-]
",3.82092,0.613440636628,2.7873399592778068
"C[C@H](c1ccc2ccccc2c1)N(C(=O)COc1ccc(C(N)=O)cc1)C1CC1
",4.0697,0.638629243988,2.591903639720133
"COc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1F
",2.8328,0.8764314735169999,2.2783658356642267
"CCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N=C2S1
",6.45287,0.397650022032,2.8663294173535765
"COCCCN(C)C(=O)c1c[nH]c2nccc(Cl)c12
",2.3248,0.857041262331,2.5653755037567367
"Cc1ccc2cc(C(=O)N3CCC[C@@H](c4cc(C(F)(F)F)n5ncnc5n4)C3)[nH]c2c1
",3.95262,0.506478160141,3.255466215081197
"COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1
",2.8855,0.708764922033,3.4098328126715285
"Cc1cc(-n2c(C)cc(/C=C/C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2C)no1
",5.29836,0.323713597423,2.8481743616537845
"C[C@H]1CN(C(=O)c2cc(Cl)cn2C)CC[C@H]1[NH3+]
",0.7709999999999999,0.8061838696100001,3.9466873158002223
"C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1
",4.1226,0.709607170009,3.782144067181596
"Cc1ccc(N2CC[C@@H](C[NH2+]C(C)(C)C)C2)c(C)[nH+]1
",1.30574,0.8862052319670001,4.742858819177604
"Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
",2.05532,0.8493120080959999,2.344589793183374
"CC(C)[NH2+]C[C@H](C)[C@H](C)N1CCc2ccccc21
",2.0455,0.8478429983419999,4.016987932526833
"N#CCN(C[C@H]1CCOC1)C1CCCC1
",1.79108,0.665539957306,3.1339263995134865
"C[C@H]1CN(C[C@@H]2CCC[NH+]2CCc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1
",1.2938,0.62880935385,4.545750332104522
"O=C1CN(c2ccc(C(=O)NCCCn3cc(Cl)cn3)cc2)C(=O)N1
",1.4128,0.606535408429,2.3990802719296216
"COCCN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccc(C)cc1
",0.12012,0.72373288936,2.9573755027257693
"C[C@@H](NC(=O)NCc1ncn(C)n1)c1ccc(F)cc1Cl
",2.168,0.911671034082,2.980859688699008
"CC[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccccc1
",-1.3276,0.791995257544,4.767202956232668
"CCCc1cc(NC(=O)C(=O)N[C@@H]2C[C@@H](C)[NH+](C3CC3)C2)n(C)n1
",-0.3646,0.666688334337,4.648882302472092
"CCc1ncc(C[NH2+]Cc2c(C)nn(-c3ccccc3)c2C)s1
",2.77164,0.752265683219,3.2012404722745336
"CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc4c(c3)OCO4)c2n1
",2.5272,0.448366663915,2.6011179335694194
"C[C@H](Nc1ncccn1)C(=O)NCc1ccco1
",1.1864,0.8380726842339999,2.636212579751509
"CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=O)c21
",3.4171,0.4849805027220001,2.2476134938121892
"C/[NH+]=C(/NCc1nncn1C)NCC1(c2ccccc2)CCC1
",-0.3174,0.541347661783,3.2722565561906167
"CC(C)(C)[C@@H]1C[NH2+][C@H](C2CC2)CN1Cc1nccs1
",1.7154,0.921362980888,4.568436573426633
"CC[C@H](C)NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N
",3.13048,0.754581208405,2.7599088221461687
"COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C([O-])C(=O)N2Cc2cccnc2)cc1
",2.0213400000000004,0.556510247725,3.2807028427016403
"O=C1NC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)N=C1c1ccc(F)cc1
",2.7181,0.794459086354,3.0033406420132334
"O=C1C(=O)N(CC2CCC2)c2ccc(C(F)(F)F)cc21
",3.0348,0.773600803601,2.2450619492375914
"CCOC(=O)c1c(C)[nH]c(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)c1C
",1.58354,0.760200016531,3.504340918035089
"S=C(NCc1cccs1)NC1CCC(c2ccccc2)CC1
",4.4386,0.7757072733499999,2.1086566116246264
"Cc1ncsc1[C@H]1Nc2cc(Cl)ccc2C(=O)N1C
",3.30122,0.862011315035,3.288013843181175
"O=C1[C@H]2C[C@@H](Br)[C@H](Br)C[C@@H]2C(=O)N1c1ccc(Cl)cc1
",3.7664,0.49638112127,3.498450766430121
"Cc1ccc(NC(=O)C(=O)NCCC[NH+]2CCc3ccccc3C2)cc1F
",1.22012,0.5540848526,3.5780296321579783
"C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1cc(C#N)ccc1OC(F)F
",3.43736,0.83657030103,2.7304517911522503
"CC(=O)Nc1cc(-c2nc(-c3ccncc3)no2)ccc1C
",3.06542,0.7930552988869999,2.053395884659285
"COC(=O)Cc1csc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)n1
",3.22642,0.779571622747,2.5827218888953904
"Cc1nn(-c2ccccc2)c(C)c1/C=C1\Cc2c(O)cccc2C1=O
",4.01714,0.6964215825650001,2.4799320595785925
"CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)CC(=O)N2
",3.22014,0.689151095487,3.605447191569676
"CC(C)[NH+]1CCCN(Cn2nc(-c3cccs3)oc2=O)CC1
",0.5213,0.909007589905,4.143173680853368
"COC(=O)C(C)(C)CN(C)C[C@H](C)C#N
",1.27708,0.651504913723,3.263518780816393
"COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
",3.7358,0.662903176338,2.7566157186544316
"COc1ccccc1CNC(=O)COc1cc(Cl)cc(Cl)c1
",3.6972,0.848177564632,1.8187975507351428
"Cc1cccc(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c1
",2.19072,0.642483475615,2.519784579640884
"CCC[NH2+][C@H](C(OC)OC)[C@H]1CCOC2(CCOCC2)C1
",0.9231,0.7213677837129999,5.13128458250183
"CCn1c(C)nnc1CS[C@H]1CCc2ccc(F)cc21
",3.66622,0.8377772895819999,3.2053686638816465
"Oc1cccc2c(Cl)ccnc12
",2.5938,0.672754208491,1.967426176792454
"CC(C)c1nn(C)c2sc(C(=O)NCCC[NH+]3CCCC[C@H]3C)cc12
",2.3354,0.775121013359,4.431503742711558
"COc1ccc(OC)c(NC(=O)C[C@H](C)[NH2+][C@@H]2C=CCCC2)c1
",2.093,0.759656473504,3.792262930396325
"CCc1ncc(C[NH+](C)Cc2cnc(C3CCCC3)s2)s1
",3.0345,0.8760280274950001,4.182657157934126
"Cc1cc(NC(=O)N(C)C[C@@H](O)C2CC2)ccc1Br
",2.99212,0.8840921530410001,2.8065538243986285
"C[S@@](=O)c1ccc(CN(C[C@H](O)c2ccccc2)C2CC2)cc1
",3.122,0.837229637299,2.9990295576152586
"CCC[NH+]1CCCN(C(=O)N[C@@H](C)c2c(C)noc2C)CC1
",1.06264,0.885960349935,4.54449629247325
"COc1ccc(NC(=O)c2ccc(NC(=O)Cc3ccccc3Cl)cc2)cc1
",4.7821,0.6038669961559999,1.658144083124201
"Cc1csc2nc(C[S@@](=O)CCOC(C)C)cc(=O)n12
",1.73812,0.820851566573,3.4703002649121943
"C/C=C(/C)C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1
",3.5442,0.808759063876,3.0309622628315687
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCC[C@@H]1C(=O)OCCF
",4.6164,0.5586504247590001,3.1038411509281563
"CCOC(=O)N1CCC(NC(=O)c2cc(-c3cccc(F)c3)no2)CC1
",2.8314,0.8989009033509999,2.245755684889856
"COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2sccc2C(N)=O)c1
",1.2227,0.670520586781,4.059847901571319
"[NH3+][C@@H](c1cccc(Br)c1)[C@H]1CCOC2(CCSCC2)C1
",3.4245,0.8625190085850001,4.681353070458446
"COc1cccc(-c2cc(CC(=O)Nc3ccc(F)cc3F)no2)c1
",3.8096,0.74096833295,2.055555244844029
"COc1ccc(C)cc1CN(C)C(=O)c1ccc([O-])nn1
",1.13942,0.8525865329719999,2.662709933429518
"Cc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C3=C2C(=O)OC3)cc1
",3.43618,0.728023296661,3.024170459673812
"COc1ccccc1[C@H](CC(C)C)[NH2+]Cc1ccnn1C
",2.2795,0.850835688356,3.6358449964362745
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Oc1ccc(-n2cnnn2)cc1
",2.82314,0.398129918537,2.3125185062011244
"COc1ccc2c(c1)[C@H]([NH3+])[C@@H](SCC1CCCC1)CC2
",3.2164,0.910710287897,3.719846551263224
"COc1ccc2c(c1)CN(CC(C)(C)C[NH+](C)C)C[C@]1(CCC[NH+](C)CC1)O2
",0.4977,0.781816801744,5.413852471229365
"Cc1cc(N)cc(Cl)c1[NH+]1CCC(C)CC1
",2.17692,0.725768917096,4.098981692131549
"C=CCOc1ccccc1CN1C(=O)[C@](O)(CC(C)=O)c2cc(C)cc(C)c21
",3.58174,0.7285328113189999,3.0891993268707316
"O=C1O[C@H](C(=O)Nc2ccccc2)Cc2ccccc21
",2.4068,0.850197075492,2.271567672676845
"Cc1ccc([N+](=O)[O-])c(O[C@@H]2CCC[C@]([NH3+])(C(=O)[O-])C2)c1
",-0.04478,0.6347702190119999,4.078775884052106
"C[C@H]1OCC[C@@H]1C(=O)NCc1nc(-c2ccco2)n[nH]1
",1.1059,0.883475937468,3.57512320908816
"Fc1ccc(-n2nncc2CN2CC[NH2+]CC2)cc1
",-0.2146,0.859810813435,3.4423066358322103
"Clc1ccc2nc3ccccc3cc2c1
",4.0414,0.495228178659,1.6455743775451737
"Cc1cc(C)cc(CS(=O)(=O)CC(=O)Nc2ccccc2Cl)c1
",3.51034,0.875697063017,2.0477155971496583
"O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)c1cccc(Br)c1
",2.9844,0.906981381143,2.2945890654687524
"COC(=O)c1c(NC(=O)CSc2nccn2C)sc2c1CCCC2
",2.8778,0.646358315823,2.342935745166489
"C[C@@H]1C[C@H]1c1ccc(/C=N/O)o1
",2.2111,0.41571906252,3.4687122497609373
"COc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=O)N=C2[O-])cc(OC)c1OC
",2.1605,0.716965719592,2.795504921521225
"C[C@H]1CCc2c(sc(NC(=O)Cc3ccon3)c2C#N)C1
",2.91378,0.936947080627,3.1193466913515286
"CC(C)(C)NC(=O)C[C@H](C#N)Nc1cccc(Br)c1
",3.05798,0.8841189912899999,2.9039302949868624
"O=C1c2ccccc2N[C@H](c2ccc(-n3cnc4ccccc43)cc2)N1C[C@@H]1CCCO1
",4.771,0.490062448115,3.1854302003478576
"CC(C)(C)[C@@H](C#N)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
",2.50367,0.832878563735,3.0848901944360048
"CS(=O)(=O)CCc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1
",3.003,0.882743173946,2.1568855484731437
"Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1
",2.38282,0.8225049846670001,3.4683213404496884
"Cc1c(NC(=O)[C@@H](C)Oc2ccc(F)cc2Cl)cccc1[N+](=O)[O-]
",4.1017199999999985,0.624040267687,2.4224262891105592
"CC[C@@H](Sc1nc2ccc(Cl)cc2c(=O)n1CC(C)C)C(N)=O
",3.0619,0.631614313834,2.7990033897989
"NC(=O)c1cc([N+](=O)[O-])cnc1N1CCC[C@H](c2ccncn2)C1
",1.2627,0.668225857436,3.1114999020586986
"CCOC(=O)[C@@H]1CCC[NH+](Cc2ccc(OC)c(C)c2C)C1
",1.6700400000000002,0.848268871829,4.1042317275299975
"C[NH+](CC(C)(C)CN1CCOCC1)[C@H]1CCCN(C2Cc3ccccc3C2)C1
",1.4913,0.8077941501100001,4.067054068291598
"CC(C)NC(=O)CN1CCN(C(=O)Nc2ccnn2C(C)C)CC1
",1.1381,0.855391747229,2.3297174193746346
"CN(C)c1cc[nH+]c(NC[C@H](Cc2cnn(C)c2)C(N)=O)n1
",-0.5487,0.7432648256919999,4.2116559363028365
"Cc1ncc([C@@H](C)[NH2+]C[C@H]2CCCCN2C(=O)OC(C)(C)C)s1
",2.86552,0.909777557644,4.076582389398862
"Cc1cnn(C[C@@H]2CCC[NH+]2Cc2coc(-c3cccs3)n2)c1
",2.15552,0.7828891605399999,4.557993863219158
"COC(=O)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1
",1.3687200000000002,0.6130762264949999,2.2027177949518557
"COc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc(OC)c1OC
",3.5908,0.78465883661,1.9096097620465533
"O=C1N(Cc2ccccc2Cl)c2ccccc2[C@@]1(O)Cc1ccncc1
",3.7121,0.745830014992,2.659166406536865
"Cc1noc(C)c1CC(=O)Nc1ccc(Cl)c(F)c1
",3.26514,0.924374463588,2.0165681742937487
"CC(C)c1csc([C@H](C#N)C(=O)CCc2ccc(-c3ccccc3)o2)n1
",5.33558,0.548498804966,3.032893059343518
"Cc1ccc(NC(=O)C2=CN(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)N=C23)c(C)c1
",3.0476400000000003,0.866215522189,3.2123423514149434
"Cc1ccc(C)c(CSc2nnc(C3CCOCC3)n2N)c1
",2.79504,0.689132655873,2.4628508297142293
"Cc1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4ccccc4c3=O)cn2)n1
",1.93564,0.61711662939,2.258688741022912
"COc1ccccc1C(=O)CCCC#N
",2.57178,0.544281082538,1.8923880638588635
"CCCCc1nnc(NC(=O)C(=O)N[C@@H](C)[C@@H]2CCCO2)s1
",1.5029,0.780322392508,3.2541058885355696
"CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)N[C@@H](c2ccccc2)C2CCCC2)C1
",3.5729,0.8022357672329999,3.325934176000924
"C[C@H](C(=O)NCCCn1ncccc1=O)n1nc(-c2ccccc2)ccc1=O
",1.2345,0.630231602476,2.743135615582021
"CCCCCC[NH+]1CCC[C@H]1CN1C[C@H](C)O[C@H](C)C1
",1.7232,0.722232185615,4.821377096941713
"CC[C@H]1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O
",3.77818,0.564805855172,2.844373058106626
"Cc1cc(C)c(C(N)=S)c(N(C)CCS(C)(=O)=O)[nH+]1
",0.23254,0.807333911787,3.8279170753926497
"CC1(C)CCC[C@@H]1n1c(=S)[nH]c2ccc(F)cc21
",4.58919,0.7141083929809999,3.2198243430651194
"Cc1ccc(CCN(C[C@H]2CCCO2)CN2C(=O)[C@H]3CC[C@@H]2C3)cc1
",2.98692,0.755913650885,4.167991127964397
"CCC(CC)[C@@]1([NH3+])CCCC[C@H]1C
",2.6134,0.696041930988,4.347048959840449
"C[NH2+]C[C@H](O)CN1CCN(c2ccccc2OC)CC1
",-0.6287,0.759442316533,3.1576553035577604
"O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)C3CC3)ccc21
",4.2472,0.38535921941,2.8371510062011254
"O=c1oc2ccccc2n1CCNc1cccc(C#Cc2cccs2)c1
",4.1679,0.5342086294899999,2.520945173779346
"COc1ccc(O)c(/C=N/c2ccc(CC#N)cc2)c1
",3.21748,0.850683438849,2.309876928994676
"Cc1[nH+]ccn1C[C@@H](C)CNC(=O)N[C@@H](C)c1ccc(Cl)s1
",3.02202,0.8241667017800001,4.210127566117638
"Cc1ccc([C@@H]2CSCCN2C(=O)c2cc([N+](=O)[O-])ccc2C)o1
",3.73494,0.60702843838,3.0373487336923857
"CCN(CC)C(=O)c1sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c2c1C
",4.10582,0.7484671356,4.393148428897587
"Cc1ccc(C)c(Sc2ccc(NC(=O)c3ccc([O-])nn3)cc2)c1
",3.5705400000000003,0.7591809877689999,2.61280053195129
"Cc1nn(C)c(C)c1-c1ccnc(N(C)Cc2ccoc2)n1
",2.7233400000000003,0.7371551904279999,2.751769262893953
"COCCNC(=O)c1cccnc1SC
",1.1797,0.612325683216,1.9915232286940263
"Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)c1
",2.95642,0.852853893277,2.5671483383986877
"Cc1cc([C@H]([NH2+]C2CC2)c2nc(C)c(C)s2)ccc1Br
",3.64606,0.870857378668,3.957949215961145
"CCOC(=O)c1csc(-c2ccccc2Cl)n1
",3.6402,0.776367642727,1.879004081840556
"C[C@@H]([NH2+][C@@H]1CCc2cc(Cl)ccc21)c1ccc(C#N)cc1
",3.5235800000000004,0.903546851002,3.8109153577363175
"Cn1cc(NC(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)cn1
",1.9247,0.90065372815,2.371619681818073
"Cc1ccccc1N[C@H](C(=O)[O-])c1ccccc1
",1.89812,0.893040097766,2.5774569584497358
"O=C(Cc1cn2ccsc2n1)NC[C@H]1C[C@@]12CCc1ccccc12
",2.9586,0.7879726029170001,3.967254361942668
"CC[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
",3.4469199999999995,0.605892528416,4.27871886431547
"O[C@@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1cc(Br)c2c(c1)OCO2
",1.8995,0.881433657526,4.0419924502601345
"Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4ccccc43)CC2)c1
",3.0019400000000003,0.722999403108,2.0978110279252
"CCc1c(C)nc(SCC(=O)Nc2oncc2-c2ccc(C)cc2)[nH]c1=O
",3.33494,0.490188872195,2.7429435731740544
"COc1ccccc1[C@H]1CC(O)=Nc2c1c(=O)[nH]n2C1CCCCCCC1
",4.5939999999999985,0.793366078779,3.3466420505088603
"CCCOCCO[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1
",-1.2873,0.583372662719,4.455615667197934
"CN(c1ccccc1)c1cc2c(cc1Cl)[C@@H](O)C(=O)N2
",3.0934,0.881608106893,2.995898261915192
"C[NH2+][C@H](c1ccc(Br)cc1C)[C@H](C)c1ccncc1
",3.19052,0.907488687321,3.8024595052118295
"CONC(=O)C1(c2ccccc2Cl)CCOCC1
",2.0658,0.858598018014,2.5389013988425937
"CCOC(=O)c1c(CN2CCc3ccccc3[C@H]2CO)nc2ccccc2c1C
",3.81162,0.65083192739,2.846997093460047
"C[NH+](C)[C@H](CNC(=O)c1ccc(I)cc1)Cc1ccccc1
",1.7768,0.706414622758,3.2213696042847766
"CCc1ccc(Oc2cc(NN)ncn2)cc1
",2.1169,0.623751397076,2.1131149334889088
"O=C(CSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccc([N+](=O)[O-])cc1
",2.9609,0.347577676444,2.295920429278046
"CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccsc2)cc1
",2.2507,0.94377645338,1.9039792918949343
"COc1cc(CNC(=O)N[C@H]2c3cccc(F)c3CC[C@@H]2C)ccn1
",3.3521,0.8780432993889999,3.2676925834482877
"CN(C)CC[NH2+][C@@H](C(=O)[O-])c1cccc(C2CC2)c1
",-0.52,0.747858940307,4.0542576357456515
"C[C@@H]([NH2+]Cc1ccncc1)[C@@H](C)n1cccn1
",0.9912,0.845781487026,4.219607785392741
"Cc1ccc(C(=O)NNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)o1
",2.34152,0.702670303045,2.4007660279251994
"CN(C(=O)Cn1ncc(=O)c2ccccc21)c1c(Cl)cccc1Cl
",3.3663,0.704333489819,2.38114623682584
"CCOCCN(CC)C(=O)Nc1c[nH]nc1-c1ccccn1
",2.362,0.769813384367,2.7802618187252186
"C=CCOc1c(Br)cc(CN2CCC3(C2)OCCO3)cc1OCC
",3.3614,0.646731524975,3.2057900555113834
"C[S@](=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
",4.3091,0.589795081554,2.42687755346744
"COc1ccc(S(=O)(=O)[N-]c2nnc(C(C)(C)C)s2)cc1
",3.2383,0.847332742207,3.2421861305536264
"Cc1ccc2nc(CCCl)n([C@@H]3CCC(=O)N(C)C3)c2c1
",2.91932,0.8107586792039999,3.032197278052963
"C/C(=N/NC(=O)[C@@H]1C=C(c2cccs2)N=N1)c1ccc(C)cc1
",3.77222,0.6549070851550001,3.3902862005365493
"Cc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)[O-])c(O)c3)o2)c([N+](=O)[O-])c1
",2.48462,0.509244276725,2.592372180027299
"O=C(Nc1nc2c(s1)CCC2)c1ccc(-c2cnco2)cc1
",3.5391,0.784172648707,2.315637440026993
"CC(C)C1C[NH+](C(C)(C)C[NH3+])C1
",-0.8224,0.5834015453329999,5.106607715253992
"COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
",4.13134,0.546552337189,2.3314681598358185
"O=C(c1cccc(-c2ncc[nH]2)c1)N1CC(Oc2ccccc2Cl)C1
",3.6335,0.758496344261,2.285182005407412
"CCCn1c(C)nnc1S[C@H](C)C(=O)N[C@@H](C)c1ccccc1C
",3.66294,0.75650863525,2.91036013569976
"COc1cccc(N2C[C@@H](NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2=O)c1
",1.8839,0.7686710763019999,2.6620815380466905
"CC(C)N1C(=O)N[C@]2(CC[NH+](CCc3ccccn3)C2)C1=O
",-0.3883,0.772306777036,4.843341961936319
"C[C@H](O)CCC(=O)N[C@H]1CCOc2ccccc21
",1.7874,0.861052206464,2.8624177062824887
"CC[C@H]1CN(C(=O)CN2CCO[C@H](C[NH+](C)C)C2)CCO1
",-1.5309,0.708918020707,4.057352059170476
"CS[C@@H]1CCC[C@@H]1NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.4807,0.882221571535,3.196051806135971
"COc1cc(CNc2cccc(C)c2)cc([N+](=O)[O-])c1O
",3.22952,0.641266793096,2.005528501068774
"CCNC(=O)NNC(=O)c1sc2cccc(F)c2c1C
",2.31272,0.745208286627,2.294735375811019
"Cn1cc(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2c(F)cccc2Cl)cn1
",4.8008,0.477301100946,3.0242520640636736
"CC(C)Oc1ccc(NC(=O)N[C@@H](CCO)c2cccs2)c(F)c1
",3.9196,0.683619095537,2.75134092657413
"Cc1cccc(-n2cccc2/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c1
",3.58022,0.64027765885,2.528014852354969
"CN(Cc1nc2c(s1)CCCC2)C(=O)CCCc1ccccn1
",3.3982,0.7996278689090001,2.4359896007579884
"C[C@H]1C[C@]([NH2+]C2CCCCCC2)(C(=O)[O-])CS1
",0.2867,0.7566598156380001,5.0417690883754736
"C/C(=C\c1ccccc1)C[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.0091,0.90897419268,4.115895475076603
"CC(C)c1ocnc1CS(=O)(=O)Cc1nc(C(F)(F)F)cs1
",3.3883,0.806710604418,3.2815645566652454
"CC(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
",2.9417,0.8831835308310001,2.191974709845356
"Cn1nc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)Cc1ccccc1
",2.5823,0.7099022172130001,2.1507323309874486
"Cc1cc(C)n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nnc2n1
",2.97074,0.6420842822380001,2.7191148888653487
"CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(-n3cccn3)nc2)C1=O
",0.9263,0.797331742772,2.8892976037992995
"Cc1ccc(-c2nnco2)cc1NC(=O)c1csc2c1CC[C@@H](C)C2
",4.483619999999998,0.7207077731029999,2.998036999403695
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(C#N)cc3)CC2)c(C)c1
",1.86502,0.659938851362,2.17571712041814
"CO[C@@H](CNC(=O)[C@H](C)c1cccc(C)c1)c1ccc(F)cc1
",3.74152,0.856192169589,2.8092545391241366
"Cc1ccc(F)cc1NC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
",3.86222,0.86343319624,2.4010265257969525
"CC(C)[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)[O-]
",-0.1215,0.83590501666,2.8732638324268223
"COc1ccc(C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCCCC2)cc1
",3.2786,0.784913182214,3.4616538848283867
"C[NH2+][C@@H](c1ccc(C)c(C)c1)c1ncc[nH]1
",1.30914,0.807030321348,3.794119238575384
"CC(C)(C)CCS(=O)(=O)NCCc1cscn1
",2.0412,0.868784195243,2.728054876154937
"Cc1c(CSC(C)C)cccc1NC(=O)C1CC[NH+](C)CC1
",2.49982,0.8725211377050001,3.433249460591549
"Nc1ccc2c(N3CCO[C@H](c4ccc(Cl)cc4)C3)ncnc2n1
",2.8383,0.7665337883329999,2.9082637869972885
"CC[C@H]1Cc2c(ncn(NC(=O)C3=NN=C(c4ccccc4)C3)c2=O)S1
",1.9892,0.841582378129,3.896569483459942
"CNC(=O)CN1CCN(C(=O)c2ccc(OCc3c(C)noc3C)cc2)CC1
",1.37424,0.815567017447,2.144757301235204
"CCCC(=O)N1CCC(Oc2nc3ccccc3s2)CC1
",3.4662,0.849615925772,2.197905663307328
"C[C@@H](NC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc(Cl)s1
",3.0816,0.890127056127,4.565013763755461
"CCN1CCc2nc(NC(=O)c3cccs3)sc2C1
",2.8349,0.939633345495,2.3407261463217197
"CC(C)c1ccc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)cc1
",3.4671,0.825056310825,1.7257765518199868
"CCCC(=O)N1CCC[C@@H](C(=O)N2CCC(O)(C(F)(F)F)CC2)C1
",1.9409,0.851056125162,3.0398646323058265
"Cc1cc2oc(=O)cc(CSc3nnc(-c4ccncc4)n3C)c2cc1C(C)C
",4.70762,0.337383385829,2.5433583549170984
"CCc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1
",3.1766,0.892764027322,1.9234746591936391
"C[C@@H](NC(=O)NC1CC=CC1)c1ccccc1N1CCOCC1
",2.602,0.837550110672,2.883261902446579
"NC(=O)[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1
",1.4947,0.588158253177,2.607122075966913
"O=C(OCCCc1ccncc1)c1csc(-c2ccc3c(c2)OCCO3)n1
",3.7659,0.463375443817,2.333282884914944
"O=C(Nc1ccccc1)NC1CC[NH+](C[C@H](O)c2ccc(F)c(F)c2)CC1
",1.8672,0.647908972652,3.582534127662475
"CCn1c(S[C@@H]2CC[C@](C#N)(NC)C2)n[nH]c1=O
",0.71768,0.8535289548999999,4.103379624834524
"COc1cc([C@H](C)[C@@H](C)Br)ccc1Cl
",4.2355,0.720997867965,2.940189017382981
"COc1ccc([C@]2(CC(=O)N(C)[C@H](C)c3nc(C)cs3)CC(=O)N(C)C2=O)cc1
",2.69632,0.675006386666,3.4447408944631537
"C[C@@H](Sc1nncs1)C(=O)Nc1ccc2c(c1)OCCO2
",2.4286,0.8711898187520001,2.7764485829026015
"CC(=O)N(C)Cc1cccc(NC(=O)NNc2ccc(F)cc2)c1
",2.9526,0.7311835802709999,2.063928785620329
"O=C([C@@H]1C[C@@H]1c1ccccc1Cl)N1CCC(OCc2ccccc2F)CC1
",4.7904,0.7052799272110001,2.9275636754735306
"COc1ccc2[nH]c(=O)c(CNc3cc(Cl)ccc3OC)cc2c1
",3.8108,0.715784808484,2.0288031659809675
"CCn1cc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)cn1
",2.5753,0.8651859183920001,3.5053598902700784
"CSC[C@@H](C)N(C)S(=O)(=O)c1cccc(Cl)c1C#N
",2.58368,0.8347990987880001,3.191858783674645
"Cc1ccc(-c2nc(C(=O)Nc3cccc([N+](=O)[O-])c3)cs2)cc1
",4.27902,0.5444980681889999,1.9349588220895664
"Cc1cc(C)cc(OCn2ccc(C(=O)N[C@H]3CCCC[C@H]3C[NH+](C)C)n2)c1
",1.96954,0.770270194078,3.8647927678480176
"Cc1c(C)n2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1Cc1ccco1
",2.06354,0.553992123626,2.736606003418064
"CCn1cc[nH+]c1N[C@H]1CCCCC1(C)C
",2.7028,0.833551432273,4.438134623190768
"CC(C)(C)CN(CCC#N)CN1CCCCC1=O
",2.21818,0.754449029538,2.767135991141052
"COc1cc(-c2cc(NCC[NH+](C)C)nc3[nH]ccc23)ccc1O
",1.5005,0.558843996155,3.275297057383684
"COCCc1ccc(S(=O)(=O)NC2(c3ccc(Br)cc3)CCC2)cc1
",3.9957,0.705644815918,2.278662444967852
"C[C@H](C(=O)N(CCC#N)c1ccccc1)[NH+]1CCc2nn(C)c(=O)cc2C1
",0.05668,0.833386374505,4.296240006834477
"CC[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)s1
",3.803,0.804607184787,4.029711708519761
"COc1ccc(/C=C(/C#N)C(=O)N2CCC[C@H](C)CC2)cc1
",3.25078,0.625295581129,2.5504430534162914
"CC(C)CCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1
",3.3121,0.7951241235709999,2.7274044229898298
"O=C(NCCc1nnc2n1CCCCC2)[C@@H]1C[C@H]2CC[C@@H]1O2
",1.2307,0.919058348062,4.331070407927255
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
",2.10132,0.774007512499,3.113808084781386
"CC(=O)C[C@@H]1CCC[NH+]1Cc1ccc(Cl)c(Cl)c1
",2.5198,0.901245945729,4.422184547911447
"CC[C@@H](NC(=O)N(C)[C@@H](c1ccccc1Cl)C(C)C)c1ccncc1
",5.2248,0.739170714633,3.145634511942329
"Cc1ccc(C2=NN=C(C(=O)N/N=C/c3ccccc3Cl)C2)s1
",3.4090199999999995,0.656489710815,2.8278621505962107
"COc1cc(OC)cc(-c2cnc(Cl)c(C(=O)[O-])c2)c1
",1.7827,0.809172236561,2.526084466720109
"CCc1cc([C@H]2CCCN2C(=O)c2ccc(F)cc2)on1
",3.3534,0.85347018642,2.629889768274605
"CC(C)Oc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
",2.7629,0.45040953646,2.175447335851615
"CCc1noc(CSCC(=O)Nc2ccc(C)cc2Cl)n1
",3.46572,0.861406593374,2.240139317954984
"O=S(=O)(CC1CCC1)N1CCC[C@@H](Oc2ccc(Cl)cn2)C1
",2.7081,0.819849681787,2.9486316390242298
"Cc1nnc(Sc2ccc(NC(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)c(C)c2)s1
",2.49324,0.730339267439,4.020546590308378
"CCNC(=O)[C@@H](C)Oc1ccc(OC)cc1/C=C/C(=O)[O-]
",0.3617,0.74953523421,2.9941726022827013
"C[C@H]1C[C@@H]([NH2+]CCCS(C)(=O)=O)CC(C)(C)C1
",1.1993,0.76623901477,4.58346216529855
"COC(=O)[C@@]1(C)O[C@]1(C)c1ccc(C)c(C)c1
",2.48054,0.582117226128,3.348068319144703
"COc1c(Cl)cccc1N[C@@H](C)C(=O)Nc1ccccc1C
",4.09612,0.839777114477,2.33021785307459
"COC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(N3CCN(c4cccc[nH+]4)CC3)nc2c1
",2.4521,0.435237898065,3.043345142658495
"C[C@H](Nc1ncccn1)c1ccc(NC(=O)NC2CC2)cc1
",2.9336,0.785445993696,2.4695033511830395
"Cc1cc(F)ccc1S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.25492,0.684891974532,2.9457460219214813
"CNC(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(OC)cc2)cc1
",4.1401,0.439454176145,2.1099032104570234
"CN[C@]1(C(N)=O)CCC[C@@H]([NH+](C)[C@@H](C)C2CC2)C1
",-0.3143,0.6522295228689999,5.103420047380248
"O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1ccc(Br)cn1
",4.1046,0.625683741313,2.2386991813625805
"O=C(c1ccc2[nH]cnc2c1)N1CCN(Cc2cnc3ccccn23)CC1
",2.1686,0.609896055138,2.521858846453407
"C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1=O
",3.1067,0.7635069188339999,2.796005218215757
"Cn1c(=O)c2cc(NC(=O)c3c(O)cc(Cl)cc3Cl)cnc2n(C)c1=O
",1.8969,0.693815435403,2.502935643309815
"COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)cc1
",3.5585,0.7733833256039999,1.7929833044953636
"CC(=O)N(C)CC(=O)Nc1cc(F)ccc1Cl
",1.8959,0.90574689936,1.858328120302096
"Cc1cc(C[NH+]2CCC(OC(C)(C)C)CC2)c(C)o1
",2.25884,0.91022486767,4.070200422814459
"CCCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2ccccc2c1=O
",3.6881,0.5761815467270001,2.937130573448524
"COc1ccc(CCNC(=O)[C@H](C)[NH+]2CCCCCC2)cc1OC
",1.2099,0.7970519857289999,3.5502417572623184
"CC[C@H](C)S(=O)(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.2692,0.910434087413,3.682723860307078
"Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1C
",4.67694,0.442627374909,2.0819196560803643
"CC[NH+](CC)CC[C@@H](O)c1cccnc1
",0.4298,0.727895939646,4.0953691567562425
"O=C(Oc1ccc2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccc(F)cc1
",3.306,0.632644769623,2.868994460909441
"Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)c1c[nH]c(=O)[nH]1
",2.06292,0.7789314615620001,3.0574830801335398
"Cc1ccc(C[NH+]2CCCC2)cc1NCc1nc2c(s1)CCC2
",2.73102,0.879243686753,3.6708861530643313
"CSC[C@@H](C)NC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)cn2)C1
",2.50162,0.8545581972849999,3.1234287089175883
"Cc1cccc(C(=O)O[C@H]2CCOC2=O)c1O
",1.17292,0.789945296827,2.7330491944947752
"O=C(CCSC[C@@H](O)CO)Nc1ccccc1Cl
",1.755,0.674090177314,2.5245729584497347
"Cc1ccc([C@@H](C)NC(=O)c2cccc(-n3cccn3)n2)o1
",2.65972,0.799999325097,2.832837417117105
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)COc1ccccc1F
",0.1914,0.8091312961120001,3.3761469033249565
"COc1ccc(-n2c(C)nc3nc([NH+]4CCCC4)nc([O-])c3c2=S)cc1
",1.24581,0.708353402063,4.069526163060335
"CSCCCCNC(=O)N(C)C1CCC1
",2.3235,0.7112299604699999,2.3163132313742723
"C[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCC[C@@H]1C[C@H](O)c1ccccc1
",1.1702,0.642502384388,4.4582243600394245
"COc1ccccc1C[C@@H](C)N(C)C(=O)/C=C/c1ccc2ccccc2n1
",4.3462,0.588283867246,2.753372489300837
"CCc1nn(C)cc1CNC[C@H](C)c1ccc(C)cc1
",3.1842200000000003,0.861496343443,2.7747875476294777
"CCCC(=O)NCC(=O)N1CCC[C@H]1c1ccc[nH]1
",1.5945,0.85453215943,2.8640315016233635
"C[C@@H]1CCCC[C@H]1NC(=O)Cc1coc2cc3c(cc12)CCC3
",4.1589,0.888782794966,3.0695921646981894
"C[NH+](CC(=O)N1CC[C@H](Nc2ccccc2)C1)[C@@H]1CCS(=O)(=O)C1
",-0.5988,0.7735365064380001,4.168898900579866
"CC[C@]1(C)C[C@H]([NH2+]CCc2ccccc2C)CCO1
",2.44862,0.8660436609409999,4.14467324493123
"C[C@@H](COc1ccc(F)c(F)c1)[NH2+][C@H](CO)c1cnn(C)c1
",0.7626,0.8066355908759999,4.019797427403892
"CC(C)C(=O)NCCNC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
",1.0466,0.636154493861,2.820447239497589
"CCCCN(C)C(=O)Cn1c(-c2ccc(OC)cc2)nc(C)cc1=O
",2.48582,0.7739444623299999,2.177158928484335
"CC(=O)C(C)(C)C[NH+](C)Cc1cccc(C)n1
",1.0199200000000002,0.838150739719,4.053455806606069
"C#CCOc1cccc(NC(=O)C(=O)N[C@H]2CC[C@@H](SC)C2)c1
",2.0374,0.642550937357,3.3016681374969163
"Cc1sc2nc([C@H](C)Sc3nnnn3Cc3cccs3)[nH]c(=O)c2c1C
",3.55104,0.499566126001,3.208149816100276
"OC1(c2ccc(Br)cc2)CC[NH+](C2Cc3ccccc3C2)CC1
",2.4828,0.8301565288989999,3.5017445950174624
"O=[N+]([O-])c1cccc2c[nH+]c([O-])cc12
",0.6357,0.497239490666,3.8218581004850383
"CCOC(=O)CCc1c[nH]c2ccc(C)cc12
",2.97202,0.813823659695,1.9050290818405564
"C[NH+](Cc1csc([N+](=O)[O-])c1)C1(C(N)=O)CCCC1
",0.4691,0.62053732326,4.456206156455711
"CC(=O)Nc1ccc(C)c(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
",4.09932,0.7366056173989999,3.925259123182818
"CN1C(=O)/C(=C\c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)SC1=S
",3.5532,0.165053960541,2.555326565571212
"CC(C)c1nc2cc(NC(=O)CN3CCS(=O)(=O)CC3)ccc2o1
",1.6201,0.907510450887,2.48121053074088
"C#CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(OC)c(OC)cc21
",1.6687,0.782283724,2.9854941397519417
"O=c1[nH]nc2c(N3CCC([NH2+]C4CCOCC4)CC3)nccn12
",-0.8712,0.803773138826,3.7955565150552815
"COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1cc(F)ccc1C
",3.84272,0.63153004959,2.5868624335670964
"COC(=O)NCC(=O)NNC(=O)[C@H](C)Oc1cccc(C)c1C
",0.57414,0.7003534169,2.568844580865898
"Cc1nc(CS(=O)(=O)CC(=O)NCc2ccc(F)cc2)sc1C
",2.13024,0.863409509856,2.345818893852956
"NC(=O)c1c(F)cc(Br)cc1N[C@@H]1C[C@@H]1c1ccccc1F
",3.7942,0.8379265158399999,3.141488221855343
"O=C(NCCc1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2)o1
",3.9397,0.68377103822,2.076420466945873
"CCn1nc(C)cc1C(=O)Nc1cn(C)nc1-c1ccccc1
",2.86422,0.7996231575689999,2.2665939741572654
"Cc1nc(Cc2nn(CN3CCO[C@H]4CCCC[C@@H]43)c(=S)o2)cs1
",3.16221,0.764075235814,3.719345530305157
"N#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc([O-])c2c3c(sc2n1)CCCC3
",3.4526800000000004,0.320554766228,3.194044932037797
"CCOc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
",2.8189,0.49969400655,2.2891915954001565
"C[C@H](NC(=O)N[C@H](CO)Cc1ccccc1)c1ccc(Cl)s1
",3.3653,0.741544994251,2.864459486550457
"O=C1C[C@H](c2ccco2)CC2=C3N=c4ccccc4=C3C=C12
",2.4043,0.808226302772,3.651860510946353
"O=C(NCc1cccnc1)[C@@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1
",5.0108,0.630388016099,2.685864535715961
"CCOC[C@H]1CCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1
",2.2998,0.823325514772,2.659890375466098
"CCOc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4ccc(F)cc4)C(=S)N32)cc1
",3.9721,0.7147132624079999,3.1243984201150017
"O=C1NC(=N\c2ccc(F)cc2)/C(=C/c2cccs2)S1
",4.4147,0.854115417993,2.8860852914126567
"COc1ccc(NC(=O)[C@H]2CCc3sc(C(=O)N(C)C)cc3C2)cc1
",3.2021,0.899339946947,2.64288551588721
"CCN1C[C@@H](CN(C)c2nc3nonc3nc2N(C)C)CC1=O
",0.3834,0.7982038020219999,3.685014238123961
"Cc1ccc(NS(=O)(=O)c2ccc(F)cc2F)c(F)c1
",3.21312,0.931494821676,1.894336308211949
"CC(C)[C@H](C)[NH+](Cc1nnc(-c2ccc(Cl)cc2Cl)o1)C1CC1
",3.6352,0.8381031241179999,4.1322153564318285
"C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccccc1
",3.5703,0.9005377107520001,2.557633500570184
"C[NH+](CC(=O)NCc1ccccc1Cn1cccn1)C1CCCCCC1
",1.7851,0.7495272377269999,3.573223653500428
"COCCC/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",0.6404,0.480987755449,3.6984836386967435
"CC(C)C[C@@H](O)CN[C@@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",1.4014,0.717651016127,4.520862061898731
"COc1ccccc1-n1ccn(CC(=O)Nc2ccccc2F)c(=O)c1=O
",1.7856,0.700369829443,2.1397650306639324
"CCN1C(=O)c2ccc(C(=O)[n+]3ccccc3NC(C)C)cc2S1(=O)=O
",1.6473,0.8293677873119999,3.1603781351841373
"C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccccc1
",2.4973,0.828750240408,2.3904432703067027
"COC[C@H](C)NC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
",1.0895,0.7136750830249999,3.7431512355015832
"O=C([C@H]1C[C@H]1c1ccco1)N1CCC[C@@H]1c1ccc(F)cc1
",3.8859,0.8332943596979999,3.1632415182562426
"CCCn1c(C)nnc1S[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1
",3.4936199999999995,0.7593315995100001,2.8671559398955644
"C[C@@H](COc1ccc(F)cc1F)NC(=O)N[C@H](C)[C@@H](C)CO
",2.0482,0.724184856111,3.266536539442683
"CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1
",1.6395,0.820403754849,2.0527964055780568
"O=C(CSc1nc(=O)ccn1C1CC1)NCc1cccnc1
",1.3817,0.650288113351,2.3713453352087352
"C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ccn(Cc3ccccc3)n1)CS2
",2.3239,0.914178257772,3.2082018196346374
"COC(=O)[C@H](C)CSCc1ncccc1C
",2.4323200000000003,0.739674311626,2.8216368609530065
"Cn1ncnc1/N=C(\[O-])N(Cc1ccccc1O)C1CCCCC1
",1.7034,0.68680865951,3.129915747133831
"CCN(C(=O)/C=C/C1CC1)c1ccccc1C(=O)OC
",2.7923,0.608163062724,2.431150200985844
"COC(=O)c1ccc(CNc2ccccc2[NH+]2CCCCCC2)o1
",2.7687,0.8236851425730001,3.4008011556383693
"COc1ccc([C@@H]2CC(=O)N3CN(Cc4cccnc4)CSC3=C2C#N)cc1
",3.30528,0.781250979054,3.078052495923901
"Cc1cccc(NC(=O)NC(=O)CN2C[C@@H](C)OCC2(C)C)c1C
",2.4508400000000004,0.8908813963879999,3.0335806086371875
"CC(C)(CO)NC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
",2.0972,0.726500592842,2.127815435522232
"C[C@@H](OC(=O)[C@H]1Cc2ccccc2O1)c1ccccc1N(C)C
",3.3605,0.796363127936,3.0781486108696967
"C[C@H](CNC(=O)[C@H](O)c1ccccc1)Oc1ccc(F)cc1
",2.4428,0.861269300625,2.6438545237713007
"O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
",-0.2218,0.627253018786,2.801426554207
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCCCS(C)(=O)=O
",1.0733,0.7869522151620001,2.7519113993849023
"C[C@@H]1CN(C(=O)c2cc(S(C)(=O)=O)c(Cl)cc2Cl)C[C@@H](C)O1
",2.6463,0.804554695168,3.0249249353397114
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccc(N2CCCCC2)c(F)c1
",2.7452,0.841699934849,3.987707356874103
"CC[NH2+][C@H](CSCC)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.2948,0.778509899457,4.839581379447587
"CCN(Cc1cccc(C)n1)[C@H](C[NH3+])c1cc(Cl)cs1
",2.9100200000000003,0.883749653314,3.763524086091016
"O=C(NCc1cccnc1)c1nn(-c2ccccc2)c2c1CCC2
",2.6860000000000004,0.801007948619,2.0898438549109297
"CCC[C@@H](C)C(=O)Nc1ccc2oc(COC)nc2c1
",3.3489,0.862034623547,2.6887856245525548
"CCn1c(=O)c(C)nc2cc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)ccc21
",2.86522,0.422565393904,2.6160313176081
"Cc1cccc(N(C)C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)c1
",5.6562199999999985,0.5103815141579999,3.29366682021689
"C[C@H](c1ccc(-c2nc3c([nH]2)CC[NH2+]C3)cc1)N1CCOCC1
",1.0894,0.903528395753,3.796039902716721
"Cc1ccccc1OCc1ccc(N)c2cccnc12
",3.70442,0.7131467484,1.9375354240386533
"NNC(=O)COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
",3.4902,0.276907594197,2.643744152290457
"C[C@@H]1[NH2+]CC[C@H]1C(=O)N1CCC(c2ccccc2)CC1
",1.3644,0.877213658268,3.6782102117406783
"COC(=O)CC(=O)c1nc(C)sc1C
",1.50574,0.437736032338,2.57881987883143
"COCC[C@@H](C)C(=O)N[C@@H]1CCCc2ccccc21
",2.8528,0.878323630186,2.8063193987773833
"CCc1nn(C)cc1NC(=O)NCc1ccncc1
",1.6992,0.88442530129,2.384836123011697
"O=C(N[C@@H]1C=CCCC1)N(CCCO)Cc1ccncc1
",2.0843,0.7914047990979999,3.117601924642827
"Nc1cccnc1-n1cnc2ccccc21
",2.0027,0.6713520217990001,2.150375971256679
"CC[C@@H](C)NC(=O)[C@@H](C)Oc1c(N)cc(Cl)cc1Br
",3.3667,0.7858564500749999,3.023723911597896
"Cc1nc2n(n1)CCC[C@H]2NC(=O)N[C@@H](C)[C@@H]1CCCO1
",1.2881200000000002,0.8896925384729999,3.79207591611704
"CCOC(=O)c1[nH]ncc1CN1C[C@H](C)S[C@H](C)C1
",1.9122,0.860605588729,3.4758261234992016
"CC(C)NC(=O)C[C@H](C[NH3+])N1CCOC(C)(C)C1
",-0.3776,0.7322362263050001,3.77877234306512
"C[C@H]([NH2+][C@@H]1COc2ccccc21)c1ccc(F)cn1
",1.9788,0.919924974288,3.9944218696398543
"C[NH+]1CCC[C@@H](NC(=O)c2csc(C#CCO)c2)C1
",-0.5012,0.6646224018119999,4.680468116726102
"CC[C@H]1CCC[NH+](CC2(CS)CCOCC2)CC1
",1.808,0.750066161318,4.8973466307516835
"CC[C@H](C(=O)Nc1cc(C)nn1-c1nc([O-])c2cnn(-c3ccc(C)cc3)c2n1)c1ccccc1
",3.82394,0.394317881416,3.305833595247148
"COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1Cl
",4.0794,0.56920377857,1.83344916167132
"COC[C@H](N[C@@H](C)c1sc(C(C)C)nc1C)c1ccccc1
",4.61322,0.773238478424,3.21064862538624
"Cc1ccccc1OC[C@H](O)Cn1nnc2ccccc2c1=O
",1.53982,0.780386787024,2.4707841026344517
"Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1
",2.48952,0.800863556753,2.3773856511715383
"C[C@]1(CO)CCC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
",2.5006,0.6442188829659999,4.333500468895975
"C=CCc1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)c(OC)c1
",4.44,0.655296070215,2.6716309557813034
"C[NH+]1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1
",1.1123,0.850249666723,3.2083398513354933
"C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c([S@](N)=O)c1
",2.4173,0.893162483599,3.4817795391241346
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cccnc1-n1cccn1
",2.3621,0.508424315196,2.488222930571
"Cc1ccc(F)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
",3.35682,0.372711308679,2.1774559582443067
"CCS[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cccc(Cl)c2OC)C1
",3.0775,0.785884760273,3.2487401160472125
"CSc1ccccc1C(=O)N[C@H]1CCCC[C@H]1[NH3+]
",1.6914,0.823760799381,3.448020421214614
"COCC[NH2+]Cc1ccc(C[NH3+])o1
",-1.2687,0.5743099294039999,4.703021038990113
"CCOC(=O)c1cnc(-c2ccccc2)nc1N
",1.9025,0.8379180301420001,1.8599891816480236
"CCS(=O)(=O)N1CCC(NC(C)=O)CC1
",-0.0634,0.765796215382,2.1191842726500703
"Cc1ccc(NC(=O)c2sc(-n3nc(C)c(Cl)c3C)nc2C)cc1C
",4.7766,0.6857868059379999,2.2881650370816207
"Cc1cc(N2CCC[C@H](CCNS(C)(=O)=O)C2)ncn1
",0.94072,0.8883000917030001,2.8903584267503573
"Fc1cccc(F)c1CC[C@H]1CCC[NH+](CCc2ccccn2)C1
",2.83,0.8555356783589999,4.058661354480979
"CC1=C(CCN2C=[NH+][C@@H](c3ccccc3)[C@@H]2c2cccc(C#N)c2)[C@H](C)N=N1
",3.28358,0.8627715877,4.625702575390268
"C[C@H](CC(=O)c1cccc(F)c1)C(=O)N1CCc2c(F)ccc(F)c2C1
",3.8977,0.7494601400130001,2.8945844834599423
"CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)C)c2)CC1
",2.052,0.814298106761,2.0246951275793563
"O=C(Nc1ccc(N2CCOCC2)c(F)c1)N[C@@H]1CCCNC1=O
",1.0624,0.781263513219,2.7027552729026887
"CCN(CC1CCN(C(=O)NCc2ccccn2)CC1)C(=O)OC(C)(C)C
",3.2602,0.841820036786,2.361453346453405
"Cc1c(C(=O)NCC2CCN(C(=O)c3ccccn3)CC2)cccc1[N+](=O)[O-]
",2.58042,0.63041837338,2.186215139599371
"O=C(NC[C@]1(c2ccccc2)CCCOCC1)c1ccc(F)cc1Cl
",4.3474,0.842032343569,2.621454307096
"O=C1CCC(=O)N1CCN1CCN(Cc2cc(Cl)ccc2F)CC1
",1.7457,0.7621206001270001,2.170854523447032
"CN(C(=O)CS(=O)(=O)Cc1cccc(OC(F)F)c1)c1ccccc1
",2.8658,0.747189208283,2.2917047478823296
"O=C(CSc1ncn[nH]1)Nc1ccccc1O
",1.2411,0.5673713402189999,2.140140365200054
"CCOC(=O)[C@@H]1S/C(=N\c2ccc(Cl)cc2Cl)N=C1C
",4.1203,0.75330471359,3.3603190061709363
"CC(C)(C)Oc1ccc(C(=O)Nc2ccc(OCC(N)=O)cc2)cc1
",2.9803,0.8358031849950001,1.821350901728481
"C[C@H]1CC(=O)N(CCCS(C)(=O)=O)C[C@H]1[NH3+]
",-1.1,0.722426554525,4.0434438390261045
"Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5C)c(=O)n4ccn3n2)cc1
",3.06624,0.485800473701,2.4296209032566765
"CCc1cccc(C)c1NC(=O)C[NH+](CC)Cc1ccc(Br)s1
",3.42492,0.7237888485639999,3.740574093893192
"C[C@@H]([NH2+]C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccccn1
",1.537,0.897183617759,3.8181419542541466
"[N-]=[N+]=NC[C@@H](Nc1ccccc1Br)C(=O)[O-]
",1.2898,0.506108431986,3.5868067910229358
"Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1C(F)(F)F
",3.326,0.531855939936,2.39521126298464
"OCc1cccc(Oc2ccc3nnnn3n2)c1
",0.8039,0.743909974225,2.4594148454403904
"CC(C)[C@@H](N[C@H](C)c1cc2ccccc2o1)c1nc(-c2nc[nH]n2)no1
",3.6488,0.530952783253,3.8523770729216538
"N#C[C@@H]1COCCN1C(=O)c1ccc(SCc2ccccc2)cc1
",3.3434800000000005,0.787642675294,2.746453677107178
"C[C@H](OC(=O)[C@@H](C)NC(=O)c1cccc(Cl)c1Cl)[C@@H]1CCOC1
",3.0799,0.81009058596,3.377058002724638
"COc1cc(Br)c(CC(=O)NCC2CC2)cc1OC
",2.535,0.871472839495,1.9931655115718545
"CC(C)(C)NC(=O)CSc1cc(F)ccc1N
",2.4147,0.644841878533,2.1944358126097883
"CC1CCC(NC(=O)N[C@H]2CCOC2)(C(=O)[O-])CC1
",-0.2267,0.76517191215,3.5364478054453268
"CC(C)=CC(=O)OCC(=O)N1CC[C@H](C)Sc2ccccc21
",3.4133,0.6197346003649999,2.935371951435245
"CC(C)CNC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
",1.7114,0.75637415932,3.8723427700615285
"CCS(=O)(=O)N1CCC(NC(=O)C2(c3cccc(C)c3)CCCCC2)CC1
",3.12722,0.826074718978,2.4355006581942966
"COC(=O)c1sccc1NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",1.3677,0.83407256731,5.103368422651958
"CCC(=O)NCCc1csc([C@@H]2CCCN(C(=O)CC)C2)n1
",2.3278,0.874891933572,2.85786340081083
"O=S(=O)(/N=C(\[O-])CCOCC(F)(F)F)C1CCCC1
",0.9866,0.422116894949,3.5028299389996294
"O=c1oc(-c2ccco2)nn1Cc1nnc(-c2cccc(Cl)c2)o1
",2.8480000000000003,0.556649273327,2.5170169798141937
"CCN1C(=O)/C(=C\c2cn(CC(C)C)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
",4.2253,0.462871466735,2.6441602166354823
"CCc1nc(C)c([C@@H](C)N[C@@H]2COc3ccccc32)s1
",3.79822,0.900772984582,3.270054536744168
"C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc2ncccc2c1
",2.8682,0.831423120001,2.7601608109772826
"C[C@@H]1CCCCN1C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
",3.9898,0.59201208955,2.5277662247558053
"C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cn(C)nc1-c1cccs1
",3.2832,0.639761347108,2.8712446171729638
"CC(C)Oc1ccc(C(=O)N2C[C@@H](C(N)=O)CC[C@H]2C)cn1
",1.5948,0.923220395379,3.062413556029367
"CC[C@@H]1C(=O)NCCN1C(=O)Nc1nc(C(C)C)nn1C
",0.6808,0.872398384208,3.341502156938573
"Cn1c(=O)c2ccccc2n2c(CN3CCc4sccc4[C@@H]3c3cccs3)nnc12
",3.8519,0.419956656947,3.1716138169442623
"O=C(N[C@H](CO)c1ccco1)c1conc1-c1ccc(Cl)cc1
",3.0514,0.740693318957,3.0103141725645215
"C[C@H]1CCCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)C1
",1.6281,0.799165179646,2.914631440347911
"O=C(NCCCC(=O)N1CCc2ccccc21)NCc1cccs1
",2.9168,0.7855831979119999,2.145698738055952
"Cc1ccsc1[C@H](C)[NH2+]C1CCC(OC(C)C)CC1
",3.41712,0.861708835881,4.140061738681903
"C[C@H](C[C@H]1CCCO1)[NH2+]CCc1cc2ccccc2o1
",2.4963,0.8777810390880001,3.9227170633344377
"CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
",-0.2103,0.7496705302079999,1.980513813605402
"CN(C)C1(C[NH2+]Cc2cn(C)nc2-c2ccncc2)CCOCC1
",0.6563,0.860348206697,3.5343578876020585
"CCOc1cc2c(cc1NC(=O)c1cccc(OC)c1F)O[C@@H](C)C2
",3.8087,0.8678666114210001,2.679275186216879
"CCCC(=O)NC1CCN(C(=O)CCC)CC1
",1.6938,0.8011302350049999,1.9209572528716519
"Cc1ccc(Cl)cc1OCc1ccc(C[NH2+]C2CC2)cn1
",2.84822,0.884580184359,3.0575951588937067
"CC[C@H](C)[C@@H](C)NC(=O)C(=O)Nc1cccc(N(C)CC)c1
",2.632,0.791692287551,2.989878992795989
"CCc1nn(C)c(OC)c1CN1CCC[NH+](CC2CCCCC2)CC1
",1.662,0.855301920973,4.106998537865231
"CC[NH+]1CCC[C@@H]1CN(C)C[C@H]([NH3+])C(=O)[O-]
",-3.6542,0.497101119727,6.262596477652164
"COc1ccc([C@H](NC(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)C(C)C)cc1
",2.245,0.847954537141,4.088796133212715
"CCC(=O)N(C[C@H]1CC[NH+](Cc2ccccc2)C1)CC(F)(F)F
",1.8923,0.852250935164,4.255775212201058
"O=C(NCC1(O)CCCC1)Nc1ccc(Cl)cc1
",2.7666,0.7849066796870001,1.999550267620874
"COc1cc(NC(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc(OC)c1OC
",4.32639,0.396405233181,2.2011943952740487
"CCOc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3ccc(OC)cc3c2=O)cc1
",4.9965199999999985,0.373483136669,2.114762756766181
"C[C@@H](Cn1cccn1)OC(=O)c1cc(F)ccc1NC(=O)[C@@H]1C[C@H]1C
",2.8622,0.811122231667,3.3371363077812464
"CC[C@@H](C)n1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12
",2.78554,0.544307737045,3.0795357904071965
"CN(CC(=O)c1ccco1)C1CC[NH2+]CC1
",0.1199,0.7571406060950001,3.7448916191610415
"O=C1COc2cc(C(=O)Nc3cccc(S(=O)(=O)NCc4ccco4)c3)ccc2N1
",2.3413,0.554858294109,2.32862304883837
"COc1cc(C(OC)OC)cc(OC)c1OC
",2.0038,0.71754099749,2.18571909020176
"COc1cc(CCC(=O)N2CC[S@](=O)C(C)(C)C2)cc(OC)c1
",2.0059,0.82750498152,3.2510098768602256
"Cc1c([C@H](C)NC(=O)Cc2ccc[nH]2)oc2ccc(F)cc12
",3.62832,0.75274531608,3.0317152618530137
"CC(=O)N(C)c1cccc(NC(=O)COc2ccc3ccccc3c2Br)c1
",4.6025,0.618983362283,2.104572115684176
"O=S(=O)(c1cccn2c(SCc3c(F)cccc3Cl)nnc12)N1CCCC1
",3.5986,0.568329186882,2.468769118681177
"Cc1cc2ncc([C@@H](C)[NH2+]CC(C)(C)[C@H](O)C(C)C)c(C)n2n1
",2.01364,0.860022170016,4.3794118255364936
"COc1ccccc1/C=C/C[NH+]1CCC[C@H](N2CCCC2=O)C1
",1.3781,0.9000928418649999,4.145421785823331
"COc1ccccc1-n1nnnc1SCc1noc(C(C)(C)C)n1
",2.6437,0.6488661732050001,2.4930504510488407
"CC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Cl)cc2)n1
",2.6261,0.639165136516,2.5634939783993818
"COc1ccc(OCC[NH+]2CCC[C@@H]2CC(C)=O)cc1
",1.1004,0.822410416404,4.087711216906111
"CCc1ccc([C@H](CC)[NH2+]Cc2cccc(C)c2)cc1
",3.77212,0.79667906622,3.304458542424157
"COCCNC(=O)NC(=O)CNc1cccc(F)c1C
",1.01822,0.690482912042,2.0940618093774503
"CC[C@H](C)[C@H](C(=O)[O-])[NH+]1CC2(CC2)C1
",-1.1703,0.650259507074,5.747747701607952
"CC[C@H]1CC[C@H]([NH+]2CCN([C@@H](C)C(N)=O)CC2)C1
",-0.3606,0.745881469594,4.899888952446017
"COc1ccc(C2=C3C([O-])=NC(=S)N=C3S[C@H]2C)cc1OC
",2.0485,0.795823211819,3.8510748518135554
"C[C@H]1C[C@@H]([NH2+]CCCc2ccc(Cl)cc2)CN1C
",1.9286,0.8132263378110001,3.9793434981376916
"Cc1ccccc1OCC(=O)NC(=S)NNC(=O)c1ccccc1C
",2.0179400000000003,0.579119887635,1.9529158515612581
"COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)c(O)c(OC)c1
",3.0860000000000003,0.495850031725,3.2065961644421814
"COc1cccc(C(=O)NCC(=O)Nc2ccon2)c1
",1.0517,0.8619287212890001,1.9924866455938661
"O=C1N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCCO3)Nc2ccc(Cl)cc21
",2.8735,0.624604083411,3.0825406559584074
"Cc1ncc2c(n1)CCN(S(=O)(=O)c1cccc3cccnc13)C2
",2.08022,0.716827435495,2.4061572187057383
"CNS(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
",3.0002,0.7585626289,1.7065705867954488
"COc1ccc(Br)c(CC(=O)c2c(F)cccc2F)c1
",4.1613,0.7505883314219999,2.0332041869998285
"Cc1oc(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
",3.88466,0.717195760917,2.406736222677976
"Cc1cnc(C(=O)NCC[C@@H]2CCCO2)cn1
",1.08392,0.859206722747,2.6950424942041837
"Cc1c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(=O)n(-c2ccccc2)n1C
",2.23632,0.477962229259,2.5899648193190132
"C[C@@H]1CCC[C@@H](NC(=S)NNC(=O)c2cccc(-n3cccn3)n2)[C@@H]1C
",2.2009,0.567516802677,3.4970071489738963
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C3CC3)C3CC3)CC2)c(C)c1
",3.00894,0.8033563137299999,2.349916606328666
"CNC(=O)NC(=O)[C@H](C)[S@](=O)c1cccc(F)c1
",0.7774,0.86750713097,3.299634278680678
"Cc1nc(Cl)sc1C(=O)NCc1ccccc1OC(F)(F)F
",3.93352,0.877856225934,2.3023202802636806
"CSCc1cc(NC(=O)N2CCC[C@@H](CO)C2)ccc1Cl
",3.4392,0.8712459908779999,2.719246039461046
"CC1(C)CCC[C@H]1NC(=O)c1ccc2[nH]cnc2c1
",2.8714,0.8620813689110001,3.0200904759823377
"O=C(OCc1nc2ccccc2s1)[C@@H]1CCN(c2cc(F)cc(F)c2)C1=O
",3.6708,0.491842610444,2.935467394395742
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1
",4.2806,0.809433991723,3.347131785148531
"CC1=NN[C@@H](C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)C1
",3.09632,0.652155346599,3.2895186803392416
"COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2
",2.6813,0.7672065663840001,2.2372425753131817
"Cc1cnn(Cc2ccc(NC(=O)N[C@](C)(CO)C3CCCCC3)cc2)c1
",3.69262,0.7054281669149999,3.0298963654247126
"COc1cc(I)c(CC#N)cc1OC
",2.37448,0.805708133382,2.3380141889310035
"C[C@H](N[C@H](C)C(=O)N[C@H](C)c1ccccc1)c1ccc(F)c(F)c1
",3.8813,0.815390788074,2.8375263584161488
"O=C(OCCc1c[nH]nc1C(F)(F)F)[C@H]1C[C@H]1c1cccc(F)c1
",3.457,0.654474314388,3.586039041868218
"C[C@H]1CCN(C(=O)Cc2cccs2)[C@H](C)C1
",2.9376,0.7671890490950001,2.9529748280370964
"Cc1cccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)c1
",3.62022,0.6306716100399999,2.083884642770048
"CCOC(=O)c1cccc(N2CCc3sc(Br)cc3C2)n1
",3.645,0.756727810943,2.5436466973552463
"c1cnc(Nc2nccnc2[C@H]2CCC[NH+]2C2CCCC2)cn1
",1.6726,0.906246884833,4.5722213764987165
"CC(C)c1cc(C(=O)OCCNS(C)(=O)=O)nn1C
",0.2495,0.613061360322,2.6557384819860563
"COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-n2cccc2)c1
",4.41424,0.418349953519,2.4439462273707644
"Cc1c([C@@H](C)[NH2+][C@H]2CCCc3[nH]c(=O)ccc32)oc2ccc(F)cc12
",3.27062,0.755131818921,4.1304639810647545
"CCc1cccc(C(=O)Nc2ccccc2NC(=O)N2CCCC2)c1O
",3.8346,0.756676167131,2.0334005913347633
"COc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1NC(=O)C(C)C
",4.313,0.681402543273,2.3626747306412414
"C[C@]1([C@H]([NH3+])c2ccc(F)cc2F)CCCO1
",1.8169,0.828883138731,4.014908324540592
"CCCOc1ccc([C@@H](C)NC(=O)c2cc(C)n(C)n2)cc1OC
",3.0169200000000003,0.83774357731,2.564134476307977
"CC(C)[C@H](Sc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21
",3.7886,0.835770531652,2.8186741102034962
"CCOc1ccccc1[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1nc2ncccn2n1
",0.0435,0.499052467845,4.173590697055955
"CCC[NH+]1CCC(CNC(=O)[C@@H]2CSCN2C(=O)C2CCCC2)CC1
",0.8992,0.7435317395450001,4.108508153249847
"COc1ccc([C@@H]2OCC[C@H]2C[NH2+]C(C)C)cc1F
",1.8837,0.8902752645819999,3.982590129304716
"Cc1cc(F)ccc1CCNC(=O)NCc1ccc2c(c1)OCCCO2
",3.33732,0.846069640289,2.154827643309813
"CCc1ccccc1-n1cc([O-])c(C(=O)N(C)C2CCCCC2)n1
",2.9130000000000003,0.8603104172920001,2.760969455573729
"COc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(C)o2)c2cccnc12
",2.96072,0.696809613349,2.72658250769598
"Cc1csc(COc2cc(Cl)ccc2[N+](=O)[O-])n1
",3.5921199999999995,0.619663117065,2.193929579838068
"Cc1csc(=O)n1CC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",0.58772,0.896552337922,3.3597791604249707
"C#C[C@H](OC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CC1
",1.7441,0.363399601656,3.246746690047038
"CCC1(CNC(=O)C(=O)Nc2cccc3cnccc23)CC1
",2.4797,0.8509594243340001,2.380000032124721
"Cc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1C
",4.51234,0.654356228934,1.92653249294804
"Cc1ccc2[nH]cc(CCC(=O)N3CCC(OCc4ccc(F)cc4)CC3)c2c1
",4.75582,0.6264609747550001,2.213635800642105
"CCCCSc1cc2c(cc1NC(=O)CC)n(C)c(=O)n2C
",3.1177,0.648262811214,2.484741049494449
"O=C(CNc1ccc(Cl)cc1)Nc1c(F)cccc1F
",3.6688,0.879309830351,1.7521902459408878
"COc1ccc(-c2cccc(C(=O)NCC(=O)[O-])c2)cc1
",0.8419,0.896172033187,2.050939839467372
"O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl
",3.5259,0.606599766703,2.358752843807963
"Cc1c(C(=O)NNc2ccc(F)cc2)nnn1-c1ccc(F)cc1
",2.61082,0.7198061655560001,2.103099998560154
"COc1nc2ccccc2cc1C[NH+](CCO)Cc1ccsc1
",1.8823,0.700103004729,3.864082109105592
"CCCC1(CCC)SC[C@@H]2C(=O)N(Cc3ccc(C(=O)[O-])cc3)CC(=O)N21
",1.6328,0.7141169635500001,3.8641994942958418
"CNC(=O)c1c(C)cccc1NC(=O)[C@H](C)[NH+](C)C
",-0.17388,0.729482829518,3.5110873990592597
"Cc1nc(Cc2ccccc2)sc1C(=O)NCC[C@H](O)c1ccccc1
",3.89582,0.644786218426,2.5208876373060956
"CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O
",4.04284,0.580039515995,2.838432950064377
"O=C(CNC(=O)c1cccc(Br)c1)Nc1ccccn1
",2.2126,0.903081091011,1.7781676172537857
"COc1ccc([C@@H](NC(=O)C(=O)Nc2nnc(C(C)(C)C)s2)C(C)C)cc1
",3.2962,0.7510933935519999,2.846473500618286
"NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O
",1.1617,0.818991500329,2.5378761464025903
"CNC(=O)COC(=O)[C@H](C)Oc1cccc(C(C)(C)C)c1
",2.0406,0.8477734569900001,2.49889971332955
"CCc1ncc(C[NH+](C2CC2)[C@@H](C)c2ccco2)s1
",2.607,0.8770395371780001,4.54282965518764
"CC(C)OCCSc1nnnn1Cc1cccs1
",2.3,0.5775753500399999,2.523710988122092
"N#Cc1nccn1CCn1cccn1
",0.6514800000000001,0.721266080736,2.896784525654615
"O=C(c1ccc(Br)s1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
",3.1865,0.715972061037,2.088004862550269
"Cc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1[N+](=O)[O-]
",4.3238400000000015,0.334174857418,2.4081201865843447
"CCS(=O)(=O)N1CCCc2cc(C(=O)NC3CC3)ccc21
",1.6811,0.927533327777,2.1664852649945043
"CC[C@H](C)[C@@H](NC(=O)[C@@H](C)OC)C(N)=O
",0.0375,0.6757046551729999,3.1203582889827146
"CCOc1ccccc1OC[C@H]1N=NC(=S)N1N
",1.7166,0.653677132869,3.4411691756443052
"O=C(NCc1cc[nH+]c(N2CCCC2)c1)N1CCC[C@@H]1CCc1ccccc1
",3.4077,0.819372562565,3.439712469150141
"CC[NH2+]C[C@@H]1CCCO[C@@H]1c1ccc(C(C)C)cc1
",2.861,0.860805991788,3.8177399115978967
"N#Cc1ccc(-c2noc(-c3cccc(NC(=O)C4CC4)c3)n2)nc1
",3.01878,0.779147692636,2.2484800823304902
"Cc1ccc(C(=O)[O-])cc1-n1c(C)cc(C[NH+]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1C
",-2.71474,0.624416317134,5.15210396889981
"N#Cc1c(CN2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)cn2ccccc12
",0.81498,0.8614616716,4.671239042925792
"COCC[NH2+][C@H]1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1
",1.7125,0.659429857407,3.6254059558343035
"O=C(CCNC(=O)c1ccnc2cccnc12)Nc1cccnc1
",1.7834,0.7518332129090001,2.0985624743196887
"COC(=O)/C(C)=C/CSc1cccc(F)c1
",3.0371,0.454343331652,2.4129103634602203
"Cc1sc(NC(=O)/C=C/c2cccs2)c(C(=O)OC(C)C)c1C
",4.64354,0.603649386361,2.439823289457351
"CC(C)[C@H]([NH3+])C(=O)N1CC[C@]2(CC[C@H](CCl)C2)C1
",1.5105,0.786308068968,4.905516475484683
"C[C@@H](NC(=O)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1)c1ccccc1
",3.5063,0.6033704167849999,2.658298589068691
"CCc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(CC)cc3)n(C)n2)cc1
",4.0495,0.656558961539,1.9894157238252728
"CSc1ccc(C(=O)[C@H]2CCC[NH+](CCC(N)=O)C2)cc1
",0.7615,0.612420927119,4.188045670643748
"O=C(Nc1ccc(F)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1
",3.8788,0.692503017944,1.6393240840582557
"COc1ccc([C@H]2[C@H](C(=O)NC3[NH+]=c4ccccc4=[NH+]3)c3ccccc3C(=O)N2C)cc1OC
",-1.8717,0.443477573489,4.184787683018204
"Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1nc(-c3ccccc3)[nH]c1C)C2
",1.97534,0.743413563367,2.7215806329148045
"C[NH2+][C@H]1CC[C@@H](O[C@H]2CC[C@@H](C)[C@@H](C)C2)C1
",1.942,0.786208518253,4.886610206648761
"NC(=O)c1ccc(N2CCCN(CCC[NH3+])CC2)nc1
",-0.6754,0.779293182616,2.6672242974157285
"Clc1cccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)c1
",4.0778,0.7466273424519999,3.34685598206487
"C[C@H](Sc1nnc(CN2CCCC2=O)o1)c1ccc(OC(F)F)cc1
",3.6467,0.675923301265,3.0002457480494136
"N#CCCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
",1.17068,0.7719421779729999,2.18397290086342
"COc1ccc(NC(=O)[C@H]2CCC[NH+]2Cc2cc(OC)cc(OC)c2)cc1
",1.8984,0.7852648447849999,3.7452592875537576
"COc1cccc(CNc2ccc(OC)cc2OC)c1
",3.3245,0.860309177018,1.6175279411404249
"Cc1n[nH]cc1CN(C)[C@@H](c1ccc(Cl)cc1)C(F)(F)F
",4.10692,0.8854204597750001,3.4833159221207595
"Cc1cc(S[C@@H](C)c2ccc(C(=O)[O-])o2)n(C)n1
",1.53832,0.791377297877,3.757214258292749
"O=C(C[C@H]1C=CCC1)Nc1ccc2c(c1)Cc1ccccc1-2
",4.5526,0.673009943861,2.6856034695262347
"Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc3ccccc3n2)CC1)N(C)C(=O)Cn1cccn1
",4.36182,0.3658698816800001,3.1041309285512773
"COc1c(C(N)=O)cc([N+](=O)[O-])c(C)c1C
",1.31914,0.625066979059,2.3042445353858554
"COc1c([C@H]2CC(=O)Nc3c2ncn3-c2cccc(Cl)c2)cc2c(c1OC)OCO2
",3.7457,0.662628812096,3.3001815759294644
"Cc1ccncc1NC(=O)N(C)[C@@H](C)[C@H]1Cc2ccccc2O1
",3.24592,0.931281588199,3.2802811552483964
"N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCc4ccccc43)CC2)nc1
",2.97338,0.918488650857,2.6830726413546793
"CCOc1cc(CNc2cnn(-c3ncccn3)c2)cc(Cl)c1OC
",3.3351,0.6843488994850001,2.4585627746381817
"CCO[C@@H]1CCC[NH+]([C@@H]2CCC[C@H](O)C2)C1
",0.3737,0.748007834438,5.184822996402216
"O=C(C[C@@H](O)c1ccc(Cl)cc1)N1CCc2[nH]ncc2C1
",2.0715,0.915846287436,2.936118229813067
"CCS(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C)ccc3n2CC(=O)OC)cc1
",2.71892,0.575176690704,2.390844152290457
"CC(C)C[C@]1(C2CCN(C(=O)C3CCC3)CC2)NC(=O)N(Cc2cccs2)C1=O
",3.6235,0.7003787476700001,3.168557736030328
"O=C1/C(=C/c2ccco2)SC(=S)N1c1cccc(Br)c1
",4.4479,0.555937970906,2.338691503893461
"Fc1ccccc1[C@@H]1CN(CCOc2ccccc2)CCO1
",3.278,0.8315338593899999,2.395865244674164
"CN([C@H]1CCSC1)S(=O)(=O)c1cccc(C(=O)[O-])c1
",0.1761,0.812433091438,3.2933821919586688
"CCCNC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C
",3.74104,0.7959083674580001,2.201214532589219
"CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1
",1.3426,0.6786568264939999,2.551437141181001
"CCc1c(-c2cscc2C)[nH+]n([C@@H]2CCS(=O)(=O)C2)c1N
",1.84332,0.940718134473,4.359251465887338
"COCCN(C(=O)NC[C@@H](C)c1cccs1)[C@H]1CCS(=O)(=O)C1
",1.6967,0.8093060349179999,3.3964158372010584
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N[C@H]1CCCC[C@@H]1CO
",1.5804,0.637528615106,4.074742414998179
"CC(C)Oc1cccc(CC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c1
",2.8337,0.798207683829,3.055047335617507
"CCOC(=O)c1ccccc1OC(F)(F)F
",2.7619,0.749938051943,1.7926529476202455
"Cc1nn(C)c2nc(C3CC3)c(Cl)c(C(=O)[O-])c12
",1.1710200000000002,0.826552044461,3.1659404259919146
"CCn1nc(C(C)C)cc1C(=O)NC[C@@H](C)N(C)c1ccccc1
",3.2811,0.8340631427399999,2.8774204902939933
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](SCc2cc(C)cc(C)c2)C1
",1.16114,0.8686993435089999,4.556704615030746
"CC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
",2.8424,0.796898262656,1.9029521590278
"CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)cc1
",0.7253,0.453283916539,4.157395195653876
"O=C(CBr)c1cc(-c2ccc(Cl)c(Cl)c2)no1
",4.226,0.598003375013,2.4042469419060217
"C[C@H]1C[C@H](NC(=O)Nc2cnn(C(C)(C)C)c2)C[NH+]1Cc1ccccc1
",2.0055,0.7886053575499999,4.3315146618608615
"O=C(NN=C(c1ccccc1)c1ccccc1)c1cccc(-n2cnnn2)c1
",2.8447,0.430453860321,2.181497628073229
"COC(=O)c1ccccc1NC(=O)CN(C)C(=O)C1CCCCC1
",2.4504,0.840132464747,1.9329338372850824
"C[C@]1(c2cccs2)NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O
",2.7442,0.803325854128,2.7922004609421567
"COc1ccc(/C=C(/C#N)C(=O)OCC(=O)N2CCCC2)cc1
",1.76778,0.473395893383,2.098729595459041
"O=C(Nc1ccccc1C(F)(F)F)c1cccc(Oc2cnccn2)c1
",4.54,0.710182905298,2.101265456199627
"O=C([O-])c1cccc(-c2cnc(O)c(C(=O)[O-])c2)c1
",-0.8188,0.8039384355410001,3.1945483518085407
"CC(C)NC(=O)CNC(=O)c1cc2sccc2n1Cc1ccccc1
",3.0055,0.706421223738,2.155481572037964
"COc1cccc(C(=O)N[C@H](Cc2ccc(C)cc2)c2ccccn2)c1F
",4.251519999999998,0.6825380711419999,2.5406901716185177
"CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(c2)CCCC3=O)c1C
",3.61484,0.822761780425,2.380444547213433
"COc1ccc(CNC(=O)COc2nsnc2N2CCOCC2)cc1
",1.0785,0.797138583804,2.310821099190342
"Cc1cc(=O)oc2cc(O[C@H](C)C(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc12
",1.83252,0.594044416626,2.6263758770559686
"Cc1ccc(CNc2nccn(-c3cccc(C)c3)c2=O)cc1
",3.46144,0.7854599974940001,1.992899213533276
"Cc1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)OCO4)n2)cc1
",4.02842,0.7424029972759999,2.007878633436917
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)NCc1ncoc1C
",2.73192,0.838653424253,2.495439003760396
"COc1ccc(Br)c2c1C(=O)C2
",2.1965,0.7366940860160001,2.4355751278414046
"O=C1CN(C(=O)c2cc(Cl)c3ccccc3c2O)[C@H]2CCCC[C@H]2N1
",3.082,0.812631791187,3.219244696124345
"CC(C)(C)[NH2+]C[C@@H]1CCC[NH+]1C[C@@H]1CSc2ccccc21
",1.2851,0.8689748223379999,5.4250474545785785
"COC1CCN(C(=O)NCCC2=CCCCC2)CC1
",2.6973,0.791397541849,2.3785588735944465
"O=C(c1ccnc(N2CCC([C@@H](O)Cc3ccccc3)CC2)c1)N1CCOCC1
",2.374,0.842637046514,2.7253594856532537
"COc1ccc(OC)c(CN2CCc3[nH]c[nH+]c3[C@H]2c2cccc(O)c2)c1
",2.6993,0.725058966511,3.5806296244733566
"CC(C)[C@H](CNC(=O)C[C@@H]1C=CCC1)Nc1ccccc1
",3.5956,0.733209876618,3.0840545885055484
"Cc1cccc(N/C([O-])=C(\C#N)C(=O)c2ccn(-c3ccccc3F)n2)c1
",2.7101,0.324830281518,2.8685883100161598
"[NH3+][C@H]1CCc2ccc(F)cc2C1
",0.9249,0.602264800873,3.510825175313621
"CC(=O)Oc1c(Cl)cc(-c2ccccc2)cc1C(=O)[O-]
",2.2958,0.643258346365,2.3933703408459834
"Cc1nnc(CN(C)Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)o1
",3.35554,0.656984993622,2.7470837514179216
"Cc1ccc(C)n1CCN1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
",-0.34326,0.6783044853069999,3.9004387623825223
"CSCC[C@](C)(O)CNS(=O)(=O)c1cccc(C)c1
",1.77742,0.811434976841,2.8623158153488535
"O=C(NC1CC1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O
",2.4286,0.910773025191,2.4856048794342627
"O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)cc1
",1.9262,0.7841476024699999,2.2251157953914387
"CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H]1CCCN1C(=O)c1ccc(C)cc1
",4.96792,0.45958089526,2.7059649019148604
"Cc1nc(C2CCN(C(=O)N[C@@H](c3ccccc3)C(C)(C)C)CC2)no1
",4.05442,0.867397742421,2.906024868075328
"CC1=CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1
",4.809,0.5520853316309999,3.1317249076460265
"CC(C)(C)NC(=O)NC(=O)CN1CCSC(C)(C)C1
",1.4381,0.814776843323,2.8115880204475943
"Cc1cc(C)c(NNC(=O)Cc2nc3nc(C)cc(C)n3n2)c(C)c1
",2.3522,0.714200823177,2.607776319788684
"O=C(C[NH2+]Cc1ccccc1Cl)Nc1ccccc1
",2.0421,0.865886846599,2.624008384083957
"O=C(N[C@H](c1nccs1)C1CC1)N1CCC2(CCCC2)CC1
",3.96,0.88482030099,3.59886098941009
"COc1ccc(C(N)=O)c(OCc2nc3ccccc3nc2C)c1
",2.62472,0.777169063725,2.076258822089565
"O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S
",2.7972,0.464847623944,3.0665120146834006
"COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2cccc(NC(C)=O)c2C)c1C
",3.36826,0.523702698459,2.8058444173727644
"O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(Nc2ccccc2)cc1
",4.5196,0.484880036545,1.7783396433098149
"Cc1ccccc1-n1ncc(C(=O)Nc2cccnc2)c1C(F)(F)F
",3.84682,0.758920677811,2.1849398076052147
"O=C(Nc1ccccc1)[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)C1
",4.0513,0.571538394591,2.6220214237611845
"CCc1c(C(=O)N2CCN(c3cnccn3)CC2)cnn1-c1ccc(F)cc1
",2.3262,0.6959055955779999,2.3393340403891583
"COc1ccc(OC(=O)[C@@H]2CCCO2)c([N+](=O)[O-])c1
",1.6878,0.359646197511,2.6552759621942386
"CC[C@@H]([NH2+]C1C(C)(C)C1(C)C)c1ccc(O)cc1
",2.8413,0.838409488465,3.841787564014384
"CCc1ccc(C2=CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1
",3.3562,0.8782283151450001,2.252308928484336
"O=C(c1ccc(SCCc2ccccc2)nc1)N1CCCC1
",3.6524,0.7692117095819999,1.9496878542281768
"Cc1cccc([C@H](NC(=O)c2n[nH]c(=O)[nH]2)C(C)(C)C)c1
",1.92362,0.8103211320379999,3.1719790800154968
"C[C@H]1C[C@@H](C)CN(C(=O)Cn2nc3n(c2=O)-c2ccccc2C2=[NH+]CCN23)C1
",-0.8007,0.7731493904000001,4.176420243505271
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)O[C@H](C)c1ccccn1
",4.57062,0.6230640717379999,2.6658370061310968
"Cc1ccc(NC(=O)C(=O)N2CCC[C@H](N3CCCC3=O)C2)c(Cl)n1
",1.59532,0.643527623036,2.9765778235795164
"CN(Cc1nnnn1-c1ccccc1)c1ccccc1
",2.2987,0.7271212221819999,1.97195934167566
"COc1cccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c1
",2.0753,0.656698716197,4.5379526608881
"C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1
",3.06188,0.780630728755,2.9735199921587085
"CC[NH2+][C@@H]1[C@H](CN(C)C2CC[NH+](C)CC2)CCC1(C)C
",-0.0166,0.749497942516,5.616031658569711
"N#Cc1c(CN2CCCN(CC(F)(F)F)CC2)cn2ccccc12
",2.88098,0.857607865643,2.5581721705058555
"COc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1F
",3.5147,0.662448370427,2.7484401852557307
"O=[N+]([O-])c1ccc(CNCc2ccncc2)cc1F
",2.4187,0.6626209962640001,2.0398668922424665
"O=C(c1cnc2nc(C(F)(F)F)nn2c1)c1cc(F)ccc1O
",2.2188,0.5783671950779999,2.6935551575892203
"CSC[C@@H](C)NC(=O)N1CCn2c(nnc2-c2ccccc2)C1
",2.2218,0.935458333746,2.9263372494875988
"Cc1c(C(=O)NNC(=O)Cn2ccc(C(F)(F)F)n2)oc2ccc(Br)cc12
",3.1802200000000003,0.597940540712,2.58835485996692
"COc1ccccc1NC(=O)Nc1ccc(CN2CCN(c3cccc[nH+]3)CC2)cc1
",3.4755,0.629019724317,2.7145209478965637
"Cc1occc1-c1nnc(SCCCOc2ccccc2)n1C
",3.94472,0.468718575857,2.2017147442711935
"CC1(C)CC[C@@H](C[NH+]2CCCC2)C1=O
",0.6704,0.700863514226,5.116355254244633
"C[C@@H]1CN(C(=O)CS[C@H]2CCS(=O)(=O)C2)c2ccccc21
",2.057,0.857306138064,3.406857404672431
"CC(C)c1nc2cc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)ccc2o1
",5.0182,0.6554960311370001,2.4448404473525085
"O=C(NCC1CCC([C@@H](NC(=O)C2CCC2)c2nccs2)CC1)C1CCCC1
",4.2133,0.687708111485,2.9744302737016803
"C[C@H]1CN(Cc2ccc(CNC(=O)NCc3ncn(C)n3)cc2)C[C@H](C)O1
",1.4237,0.809511159207,3.2437785682730382
"CC(C)[C@@H]1C[C@](C[NH3+])([NH+]2C[C@H](C)[C@@H](C)C2)CCO1
",-0.0272,0.7530711824259999,5.8624699688873125
"COc1ccc(-c2nc(CC(=O)Nc3ccc(O)cc3)cs2)cc1OC
",3.7141,0.628452070697,1.9723203418545108
"Cc1nn(C(=O)[C@@H]2C[C@@H]2c2ccccc2)c2c1[C@@H]1[C@H](C2)C1(C)C
",3.93112,0.813963930808,3.8179671162556583
"CC(C)[C@@H](C#N)N1CCN(C(=O)c2cccc(-n3nc([O-])ccc3=O)c2)CC1
",0.6120800000000001,0.783904572129,3.3462230416175256
"N#CCCN(CC1CC1)C(=O)Nc1cccc(Oc2ccncc2)c1
",4.03148,0.797900709552,2.3229012361766426
"C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1nnc2n1CCCCC2
",0.1535,0.854150708951,4.341364377655502
"CCCOc1ccc(-c2nn3c(-c4cnccn4)nnc3s2)cc1
",3.0986,0.549300064063,2.4090230531774512
"CCc1cccc(NC(=O)NCCCO)c1
",1.7529,0.669586761481,1.7165577061175623
"CCCCN(C[C@@H]1C=c2ccc(C)cc2=[NH+]C1=O)C(=O)c1ccc(Cl)cc1
",1.22802,0.825050643424,3.676718708870741
"Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c1
",3.93802,0.72389781433,2.013218471959478
"C[C@]1(CO)CCC[C@H]1NC(=O)NCCc1nccn1Cc1ccccc1
",2.3242,0.71324741148,3.3132336883062714
"CO/N=C(/C(=O)Nc1cc(C(N)=O)c(F)cc1F)c1ccco1
",1.6459,0.6494942529819999,2.576900212534273
"O=C(Nc1ccc(F)cc1Br)[C@H]1C[C@H]2CC[C@@H]1O2
",3.0942,0.899494650279,4.0534247530985805
"Cc1ccc(CN(C)C(=O)c2ccc(-n3c(C)ccc3C)cc2)o1
",4.26776,0.6900600072220001,2.1918424480772742
"COc1cccc(N2C(=O)/C(=C/c3ccccc3C(=O)[O-])SC2=S)c1
",2.4645,0.607904773082,2.5455371702425764
"O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccccc1
",2.6189,0.35677717252400004,2.4068303042688455
"COc1cccc(C[C@H](C)[NH2+]CCC(=O)N2CCC(C)CC2)c1
",1.8382,0.838991771021,3.3116622521772165
"CCN(CC)c1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)[C@@H](C)CS3(=O)=O)c2)cc1
",3.751,0.704134132588,2.908083670261677
"Cc1ccc(CNC(=O)c2nc3nccc(C)n3n2)c(OCC2CC2)c1
",2.45994,0.737267588346,2.4701326079667787
"CC(C)Cn1cnnc1[C@H]1CCC[NH+]1Cc1cccs1
",1.9156,0.918661016861,4.641881034021846
"COC[C@@H](C)NC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
",3.9689,0.598348742006,2.8739693774638493
"Cc1nc(C2(NC(=O)N[C@@H](C)Cc3c(C)nn(C)c3C)CCCC2)no1
",2.42806,0.853169329587,3.339415252690712
"CCOC(=O)/C=C(/N)Oc1ccccc1
",1.4286,0.4653385907230001,2.2685814704522684
"O=C(Nc1ccc(Cl)cc1)N1CCCC[C@@H]1C1OCCO1
",3.0993,0.901454560968,2.647488683785322
"CC(C)(C)C(=O)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12
",4.5053,0.458537223528,2.5871306266793197
"CN(Cc1cccc(C[NH3+])c1)C(=O)Nc1ccccc1
",2.0924,0.8814171785959999,2.316338467456216
"Cc1c(Br)cccc1[C@H]([NH3+])[C@@H](C)c1ccncc1
",3.23922,0.914201183928,3.6228433171422165
"C[C@H]1CC(=O)Nc2ccc([N+](=O)[O-])cc2N1C
",1.7617,0.598498257562,2.8981843684789776
"COCc1nc(C)cc(NCc2cccc(CN3CCO[C@H](C)C3)c2)n1
",2.76422,0.8185469253759999,2.848201483459942
"CC(=O)N1CCCN(C(=O)N[C@@H](c2ccc(C(C)C)cc2)C(C)C)CC1
",3.7709,0.863206546187,2.594796482376518
"CC(C)[NH2+]C[C@@H](c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
",1.9392,0.8765493851360001,4.108147742485795
"C[NH+]1CCN(c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)s2)CC1
",-0.2975,0.602656471428,3.1895712774054488
"COc1cc([C@@H](C)Nc2nc(C)nc3[nH]ccc23)ccc1OCCO
",2.8191200000000003,0.6073065633910001,2.9081415226973015
"CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(OC)c1O
",3.778,0.8827022091210001,2.16839985385392
"CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3ccc(Cl)cc3C)c(=O)c12
",2.47014,0.648472134934,2.440264088119207
"CC[C@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)c2ccccc2O1
",1.2909,0.770461835843,3.904678429917496
"CN(C(=O)NCc1ccncc1)[C@@H]1CCC[C@H]1S(C)(=O)=O
",1.1887,0.916759330485,3.294489230415364
"Cc1cnn(-c2ccccc2)c1NC(=O)Cc1ccc(-n2cccc2)cc1
",4.15262,0.561340283933,2.2507436833570083
"C[NH2+]CC(=O)N[C@H](c1ccncc1)c1ccc(Cl)cc1
",1.1338,0.8784460779000001,3.244694169954521
"COc1cc(F)ccc1N1CCN(C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)CC1
",0.7315,0.841384398985,3.725302965440095
"C[C@@H](c1cccc(Cl)c1)N1CCN(C(=O)CO)CC1
",1.5375,0.92306488977,2.482146789480161
"Cc1ccc(NC(=O)c2ccccc2)c(NC(=O)C2CC[NH+](CC(N)=O)CC2)c1
",0.96602,0.593968743336,3.0227122010709446
"CCn1ccnc1SCC(=O)NCc1ccccc1[N+](=O)[O-]
",2.2197,0.481039530918,2.2156774514795607
"Cc1cc(C)nc(Nc2nc(CC(=O)N3CCC4(CC3)OCCO4)cs2)n1
",2.20154,0.859755765373,3.1628130564260184
"COC(=O)CN(C)C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
",-1.5255,0.6779671783589999,4.46642680460358
"COc1cccc([C@@H](C)Cc2nc(-c3ccccc3OC)no2)c1
",4.1,0.657400981361,2.489903767885965
"C(=N/c1cccc(/N=C/c2ccccc2)c1)\c1ccccc1
",5.1878,0.566802481491,2.0833668428660967
"C[C@H](CC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1)Cc1ccc(Cl)cc1
",4.0623,0.857267463318,3.2933292173219466
"Cc1cccc(-n2nc(C)c(C(=O)N3CCC(C(N)=O)CC3)c2-n2cccc2)c1
",2.61734,0.73946644812,2.466675990939612
"COC(=O)c1ccc(-n2cnnc2)c(Cl)c1
",1.7073,0.75231613934,2.263225398425254
"COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)c1
",4.6274,0.491162417139,3.3084817936204143
"CNC(=O)c1cc(C2CCN(c3cnccn3)CC2)ncn1
",1.0102,0.922947740906,2.5837596552636803
"CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)CC)cc1
",2.8004,0.8204511747490001,2.5668529193970557
"C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)C1=O
",4.71628,0.27419932921,2.614613363488628
"O=C(c1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2F)CC1
",2.0234,0.862690144367,2.304394714229172
"Cc1cc(NC(=O)N[C@H](C(N)=O)C(C)(C)C)c[nH]c1=O
",0.70482,0.6639460535289999,3.04639431009778
"COc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)c(C)n1
",3.91092,0.767036248155,2.2164600526941136
"C[C@H]1CC(C(=O)NCc2ccccc2CN2CCCC2=O)C[C@@H](C)O1
",2.6288,0.89033545683,3.2727522859243523
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)c1ccc(-n2ccnn2)cc1
",1.2504,0.916796151451,3.2372261959340136
"Cc1cc(CNC(=O)N2CCN([C@H](C)C(=O)N3CCCC3)CC2)no1
",0.8211200000000001,0.8842552313590001,2.747073700378776
"Cc1c[nH]c(CN(C)C(=O)[C@@]23CNC[C@@H]2C[NH2+]C3)[nH+]1
",-2.12158,0.6200933409699999,5.8571835013414875
"CCCS(=O)(=O)N1CC(=O)N(c2c(C)cc(C)cc2C)[C@](C)(C(=O)NC2CCCCCC2)C1
",3.59796,0.618578055953,3.2649471932405554
"O=C([C@@H]1Cc2ccccc2N2CCN(c3ccccc3F)C[C@H]12)N1CCOCC1
",2.552,0.7816363555149999,3.0623008669701712
"CO[C@@H](CNC(=O)Nc1ccc(N(C)C(C)=O)cc1)c1ccc(F)cc1
",3.3176,0.8163793148440001,2.6269729449984034
"C[C@@](N)(C(=O)OCCc1cccs1)C(F)(F)F
",2.1135,0.853343046301,3.1720004219906848
"CNC(=O)C1CCN(c2nc3c(-c4cccc(C)c4)csc3c(=O)[nH]2)CC1
",2.92242,0.723731321369,2.6318264613385214
"O=S(=O)(CCCF)/N=C(\[O-])c1csc(Cc2ccccc2)n1
",1.5302,0.570054215453,3.1234737293951933
"O=C(c1ccccc1Br)N1CCC[C@H](c2nnc3ccccn23)C1
",3.5116,0.663071380459,2.6762358749093758
"CCC[NH+]1CCC(NC(=O)CCc2ccc([C@H]3C[C@@H]3C)o2)CC1
",1.9091,0.8112127775769999,4.384207309094549
"Cc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)c2cc1C
",3.86574,0.5026896936999999,2.995071496007169
"CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2-c1ccccc1F
",2.33802,0.753508358556,2.4891755902815262
"O=C(COc1ccc2c(c1)C(=O)N1CCC[C@H]1N2)N1CCC(C2[NH+]=c3ccccc3=[NH+]2)CC1
",-2.2681,0.523200609579,4.210821832415812
"O=C(OCc1nc([O-])c2ccc(C(F)(F)F)cc2n1)c1ccc2c(c1)OCCO2
",2.8504,0.614279576496,2.779256291127231
"C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCOc2ccccc2C1
",0.132,0.803860297576,2.9551026578911466
"CC(=O)N1CCCN(C(=O)CCc2cnn(-c3ccccc3)c2)CC1
",1.8857,0.859219528538,2.100391620792028
"CSc1ncccc1C(=O)N(C)Cc1nc(C)no1
",1.76712,0.799435697475,2.461973471826404
"CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2)c1
",4.46559,0.494297980285,2.858320998524425
"COc1cccc(CNC(=O)c2cccc(OCc3cccs3)c2)c1O
",3.9713,0.6383119769100001,2.0349974894636613
"C[C@H](CNC(=O)c1ccc2c(c1)COCO2)Oc1ccc(Cl)cc1
",3.4038,0.882204590335,2.6116616274177393
"O=C([O-])c1cccn1CC(=O)N1CCS(=O)CC1
",-1.5575,0.704144525775,3.2839126567611463
"CC(=O)Nc1cccc2c1CCN(C(=O)NCCCC(C)(C)CO)C2
",2.5114,0.6907847641410001,2.4837167880161073
"CCN1CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1
",2.20732,0.859390736005,2.2532425701766314
"COc1cc(C[NH+]2CC[C@H](C)[C@H]2C)cc(Cl)c1OC
",2.1704,0.918722652438,4.4142512392093884
"CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCCCC2)C1=O
",1.9953,0.851514949368,2.655697164238859
"CC[C@@H](Nc1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cn1)C(=O)NC
",0.9549,0.7645492530529999,2.9140663848127915
"O=C(NCc1nccn1Cc1ccccc1)[C@H]1COc2ccccc2C1
",2.7989,0.767253566191,2.604327964978424
"Cc1ccc(F)cc1S(=O)(=O)N1CCc2nc3ccc(Cl)cc3cc2C1
",4.08272,0.6374164618079999,2.3175180036891607
"COc1ccc(Cn2c(N)nc3ccc(C)cc32)cc1
",2.98382,0.7854249780429999,1.866855876363097
"C[C@H]1CN(C2CC[NH+](C[C@@H]3C[C@@H]3c3ccccc3)CC2)CCO1
",1.5581,0.916338235221,4.448214919337438
"CCc1noc(CC)c1CC(=O)NC1CCN(c2ccc(OC)cc2)CC1
",3.1357,0.798976976201,2.4426250627371218
"CC(=O)NNC(=O)CN[C@@](C)(C(=O)[O-])C(F)(F)F
",-2.1858,0.533491401594,3.7350661892189656
"CCCN(CC1CC1)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",3.9021,0.6180465036339999,2.226320543509092
"Cc1cccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c1[N+](=O)[O-]
",4.11562,0.470334898634,2.284780651700622
"CCn1cc[nH+]c(N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1=O
",0.6763,0.648727115845,3.9197039744568882
"[NH3+][C@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1
",3.5410000000000004,0.676763959228,3.0685027750068548
"Cc1ccnc2c1nc([C@H](C)Cl)n2C[C@H]1CCOC1
",3.07602,0.801087670863,3.4308322192902043
"CCc1ccc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)o1
",3.0683,0.933881412816,3.1916917987395204
"COc1ccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2cnn(C)c2)cc1C
",2.94902,0.560385575305,4.059070724759438
"CN1/C(=C(/C#N)C(=O)c2cc[n+](CC(=O)c3ccccc3)cc2)Nc2ccccc21
",3.33678,0.304655638976,2.7880432635074204
"CCc1ccc([C@@H](O)c2cc[nH]c2)o1
",2.2518,0.783061497253,3.3542136566114973
"O=C(NC[C@@H](O)c1ccco1)c1cn(-c2ccccc2)nn1
",1.3237,0.749064574811,2.7167934954138087
"CNc1ccc(C[NH+]2C[C@H]3CC=CC[C@@H]3C2)cc1[N+](=O)[O-]
",1.6174,0.507018114479,4.521126126967086
"Cc1ccc([N+](=O)[O-])cc1NC(=O)CNC(=O)Cc1cccc2ccccc12
",3.35382,0.49842539696,1.957834224312128
"CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccc(Cl)cc2)NC(=O)N1
",4.22344,0.727240969462,2.5373364065368658
"CC(C)=CC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
",2.9404,0.874621824461,2.156929157943379
"N#CC1(C2(O)Cc3ccccc3C2)Cc2ccccc2C1
",2.82508,0.863534487694,2.9619432421219565
"COC(=O)[C@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
",3.8357,0.387922037106,2.5790133296137885
"Cc1cc(C)cc(N/C(=N/C(=O)c2cccc(Cl)c2)NCCc2c(C)nn(C)c2C)c1
",4.7477800000000006,0.426374507913,2.592914615945869
"CCc1ccc(N2C[C@@H](C(=O)NCc3nc4ccccc4s3)CC2=O)cc1
",3.528,0.7205236473119999,2.566734358201165
"CN(CCc1ccccc1Cl)c1ncc([N+](=O)[O-])s1
",3.3836,0.614616628633,2.491800177196506
"CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C)C(=O)[O-]
",0.2352,0.7547346324429999,3.722430869318564
"C[C@H]1CN(C(=O)CN(C)C[C@@H]2CC[NH+](Cc3ccccc3)C2)C[C@H](C)O1
",0.659,0.824409856656,4.432063008980892
"CC[C@@H](CS)C[NH+](C)CC1CCCC1
",1.6473,0.627664449922,4.6955869383809015
"CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(C)=O
",2.4671,0.833801712169,2.7456404047723346
"O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",3.0318,0.73103985207,1.9573241951008329
"CCn1c(C2CCN(C(=O)[C@H]3CCO[C@H]3C)CC2)n[nH]c1=S
",2.09159,0.8685257032170001,3.569523506401575
"Cn1ccc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)n1
",4.2788,0.533831110717,2.23102122811021
"Cc1ccc(NC(=O)c2cccc(OCc3nsc(N(C)C)n3)c2)cc1
",3.74382,0.697012655695,2.2285583875925585
"NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",1.5468,0.793867230862,2.0383209158781312
"COc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(OC)cc2)cc1
",1.1035,0.576913223971,1.746800027385433
"CCOc1ccc(C2=CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc1
",4.4321,0.721742214875,2.270625063752385
"Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)cc1C
",3.21084,0.646731741295,2.0953160431892783
"Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
",4.1636,0.581932116106,2.0434879519190137
"COc1ccc(F)cc1NC(=O)N[C@H]1CCC[C@H](C(=O)NC(C)C)C1
",3.0392,0.754213367286,2.8008070871931654
"CN(C)C(=O)N1CCC(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)CC1
",3.3956,0.8063492659520001,3.0267027957419144
"CC[C@@H]1COCCN1C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O
",1.1245,0.7931523679979999,3.944681396771056
"NC(=S)N/N=C/c1ccc(Br)c([N+](=O)[O-])c1
",1.5244,0.385678300362,2.4504160960996746
"COc1nc2ccccc2cc1C[NH2+]Cc1ncn(C)n1
",0.6355,0.759744442199,3.4090242005078317
"CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(Cc2cnc(Cl)nc2Cl)C1
",3.6147,0.581502912823,3.093781555382749
"CO[C@H](c1ccc(Cl)cc1)[C@@H](C)N[C@@H]1CC[NH+]2CCC[C@@H]2C1
",2.2153,0.870961859479,4.993959154421253
"CN(C)c1ccc(C(=O)N2CCC(OCc3ccccc3F)CC2)cn1
",3.1081,0.8143490977269999,2.2336047493389195
"CCCc1cc(C(=O)NC[C@H](c2ccc(F)cc2)[NH+]2CCCC2)no1
",1.916,0.810008292297,3.9379485378652324
"COC[C@@H]1CCN(C(=O)c2cccc(OC3CCN(C4CC[NH+](C)CC4)CC3)c2)C1
",1.3154,0.768376926081,3.688037050607152
"COc1cc(C(=O)Nc2cccc(F)c2C)sc1S(N)(=O)=O
",2.10392,0.890725055415,2.4378808539273056
"CC1(C)[C@@H](CCc2ccccc2)CC[C@]1(C)C(=O)[O-]
",2.8116,0.8284307872069999,3.4592443494677187
"C[C@@]1(c2ccccc2)CCCN(C(=O)NCCCOC[C@H]2CCOC2)C1
",3.1929,0.748727189209,3.2583208623953395
"CC(=O)NCCNC(=O)[C@H](C)NC(=O)c1ccccc1Cl
",0.7106,0.687944404818,2.2733904160478837
"O=C(NCc1ccccc1)C1CCN(C(=O)C2CCOCC2)CC1
",1.968,0.923107502363,1.9293466501438647
"CN(Cc1nccn1Cc1ccccc1)C(=O)c1cccc(F)c1Cl
",3.9961,0.667610692964,2.1953760465775094
"COCc1ccccc1N[C@@H]1CC[C@H]([NH3+])C1
",1.4079,0.815726655924,3.591635095595623
"CN(CC1CC1)C(=O)CSCc1cccc(Br)c1
",3.5507,0.776935251611,2.164625579838068
"Cc1cc(CN(C)C(=O)[C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2)no1
",3.11792,0.815677942683,2.7871248680753262
"CNC(=O)c1oc2c(c1C)[C@@H]1N=C(C)S[C@@H]1CC2
",2.46872,0.8468450744730001,4.126699317142217
"CC/C(C=O)=C\c1ccc2c(c1)CCCN2C
",3.0613,0.579349206555,2.6663742741482483
"CCC([NH3+])(CC)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
",2.7708,0.857308523664,3.0802903237288732
"Cc1ccc2c(c1)NC1(CCC(C)CC1)C(=O)N2
",3.30792,0.721916771019,2.932757410938424
"COc1cc([C@H]2[C@@H]3[C@H]([NH+]=C(O)N2C)N(C)C(=O)N[C@@H]3C)cc(OC)c1OC
",-0.3207,0.687012425065,4.539822469422352
"Cc1nn(C)c2nc(-c3ccccn3)nc(N[C@@H](C)Cc3cnccn3)c12
",2.56682,0.583024008502,3.129284062343179
"N#Cc1ccc(Oc2cccc(NC(=O)N3C[C@@H]4CCCC[C@H]4C3)c2)nc1
",4.3994800000000005,0.8402686264120001,3.061723064283358
"CCOc1ccccc1NCc1cc(=O)oc2cc(C)ccc12
",4.11222,0.6933315773790001,1.9988027100367705
"CCc1ccc(CC)c(NCc2nsc(N(C)C)n2)c1
",3.341,0.8693415139949999,2.665381180006822
"CC[C@@H](C)N[C@@H]1CCCC[C@@H]1[NH3+]
",0.9276,0.660938035457,4.242509941008793
"Cn1cnc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)c1
",0.4373,0.805840646323,2.2803504873846574
"Clc1cccc([C@@H]2C[NH2+]CC[C@]23CCCOC3)c1
",2.1875,0.831063391188,4.802835009251705
"C[C@H]1CC[C@@H](C(N)=O)CN1c1ncc(N)cc1Br
",1.5165,0.874871213644,3.362671543201871
"C#CCOc1ccccc1C[NH+]1CCCC[C@@H]1c1ncon1
",1.3917,0.856671188268,4.620489118159544
"O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC=CC[C@H]1C(=O)[O-]
",2.3733,0.84504360866,3.4279164138144664
"COc1ccc(OC)c(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c1
",3.9527,0.71382073607,2.331706107157439
"Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)C2CCCCC2)c1C
",4.44834,0.7079742112559999,3.285285519947143
"CC[C@](C)(CCO)NC(=O)Nc1cc(COC)ncn1
",1.2956,0.708072543575,3.30109522994716
"Cc1cccc(CC(=O)N2CCC(Cn3ccc4cccnc43)CC2)c1
",3.82602,0.697046061948,2.299416129139773
"C[C@H](OC(=O)[C@@H](C)NC(=O)c1ccco1)[C@H]1CCCO1
",1.5086,0.835595995608,3.4405175416257583
"CC(C)[C@@H](CO)NC(=O)Nc1ccccc1S[C@@H](C)CC#N
",3.21928,0.662799256161,3.2685874021832126
"CC[NH+]1CCN(CCCN2CC3(CC[NH+](Cc4ccc(C)o4)CC3)OC2=O)CC1
",-0.43178,0.669789284533,5.0511597506823405
"Cc1nnsc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1
",2.52382,0.7065879818,2.655808716988245
"CC(C)N(CC(F)(F)F)c1nc(C(F)(F)F)ccc1CN
",3.3362,0.8508346303030001,2.7972513127398617
"C[NH2+][C@]1(CO)CCC[C@@H]([NH+]2C[C@@H](C)CC[C@H]2C)C1
",-0.4434,0.653398266064,6.224995311138499
"C#CCNC(=O)N(CCc1ccc(C)cc1)C[C@H]1CCCO1
",2.36132,0.820217795202,2.8170462083258965
"Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCOC[C@@H]1CC(C)C
",2.79032,0.629254268961,2.7867556588753466
"O=C(Cn1cc(C(F)(F)F)ccc1=O)OCCN1C(=O)c2ccccc2C1=O
",1.7065,0.573888569043,2.3183945576496754
"O=C(COc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
",1.9381,0.494892589662,2.244650526344872
"O=C(NCC1(c2cccc(C(F)(F)F)c2)CCCC1)Nc1nncs1
",4.1904,0.8146614363789999,2.6252932730130456
"Cc1cccc(C)c1O[C@@H](C)C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
",3.12644,0.644051728873,2.5129699398602536
"CCN(CC)C(=O)c1ccccc1NC(=O)N[C@H](C(N)=O)C(C)(C)C
",2.1901,0.735867631684,2.641518642760337
"C[NH2+][C@H]1c2ccc(OC)cc2CC[C@H]1SC1COC1
",1.3763,0.914390440197,4.282783501341487
"Cc1ccccc1[C@@H]1Nc2ccc(C(=O)N(C)C)cc2[C@H]2C=CC[C@H]21
",4.52332,0.7840608607520001,3.313300064905933
"Cc1noc(C)c1C[C@H](C)NC(=O)N(C)CC(F)F
",2.12894,0.898533225428,3.2120824759823368
"CCOc1ccccc1NC(=O)NCc1nnnn1-c1ccc(OC)cc1
",2.3913,0.66396751436,2.0523472636131683
"Cc1ccc(OCCn2cc(C(=O)C(F)(F)F)c3ccccc32)cc1
",4.77372,0.5950406095449999,2.116587280132688
"Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)N(C)C)CC1
",3.17642,0.7202077325049999,2.22161230044636
"C[C@H](CN1CC[NH+](C)CC1)NC(=O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1
",-0.9019,0.629654910012,5.131989046733682
"Cc1cccc2c(CC(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)c[nH]c12
",2.53812,0.626685132482,3.962017348239367
"CCC(=O)N[C@H]1CCCN(C(=O)c2nc([O-])c3ccccc3n2)C1
",0.8342,0.914626740255,3.1396279563573413
"C=CCN1C(=O)N[C@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O
",1.4128,0.655015669898,2.928679320319992
"COc1ccccc1[C@H](NS(=O)(=O)c1cnoc1)c1ccccn1
",2.1461,0.738072228878,3.0988997545080395
"C[C@H]1C[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)c2cccc(Br)c21
",2.138,0.902378296795,4.908123310856528
"Cc1cccc(C)c1Oc1ncccc1CNC(=O)[C@@H]([NH3+])[C@@H](C)O
",1.09824,0.7480328966869999,3.478073422413047
"C=CCONC(=O)Nc1ccc(Cl)cc1
",2.5791,0.469943524934,2.1601990528698494
"CCC[NH2+][C@@H](c1sc(C)cc1Br)[C@@H]1CCO[C@@H]1C
",3.25852,0.864981488971,5.004981260138324
"CCN1C(=O)N[C@@H](c2cccc(F)c2)[C@@H]2C(=O)CC(C)(C)C[C@@]21O
",2.6058,0.870862615528,3.935973857071339
"CC[C@H]1CN(C[C@H](O)c2ccc(F)cc2F)CC[NH+]1C[C@@H](C)O
",0.3581,0.722009211192,4.736729009746783
"Cc1cccc(C(=O)Nc2ccc(-n3nc(C)c(Cl)c3C)cc2)c1
",4.70326,0.7179235534630001,1.8524132861943805
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@H](C)C(=O)NC2CCCC2)CC1
",4.80472,0.690032164119,2.864059047249029
"Cc1cccc(OCC(=O)NC[C@H]2C[NH+]3CCN2CC3)c1
",-0.92728,0.7727826527930001,4.54775745765946
"Cc1c(C(=O)Nc2ccncc2)oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2
",5.2240199999999986,0.357549467059,2.6419408457270386
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NC[C@@H]1CCCO1
",0.1761,0.769667388488,5.370945848545063
"Cn1c(C(=O)NCC(=O)Nc2cccc(Cl)c2)cc2occc21
",2.7932,0.766728018414,2.2125513706069686
"COC(=O)c1ccccc1N(C)Cc1cccc(O)c1
",2.8152,0.862988988487,1.921091070116713
"CC(=O)c1cc2c(cc1NC(=O)/C=C/c1cccc(F)c1)OCO2
",3.4089,0.676387374929,2.229378957836172
"CC(C)Oc1ccc(C2=CCCCC2)cc1OC(C)C
",5.2184,0.7054949961779999,2.2563633228639635
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H](C)NC(=O)C2CCCCC2)c(F)c1
",1.66662,0.635467906347,3.1830753478199827
"COc1cccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccccc2F)c1OC
",1.8848,0.809221211899,3.5104084249858065
"Cc1nc(C2CCN(C(=O)NC[C@H](C(C)C)N3CC[NH+](C)CC3)CC2)no1
",0.12192,0.779997132782,4.048451502393006
"COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccs1
",2.81362,0.291061744561,2.637381106693166
"CCN(CC)C(=O)c1ccc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc1
",1.4519,0.863581128098,4.2390925333044835
"CC(C)C[NH+](C[C@H]1CCC[C@@H]1C[NH3+])C1CCCC1
",1.1281,0.72135171646,5.378173604029727
"CC(=O)Nc1cccc(C(=O)N[C@H](C)c2cccc(Cl)c2)c1
",3.7894,0.874154137578,2.114372203642056
"CCc1nsc(N(CC[NH+](C)C)Cc2ccccc2)n1
",1.2516,0.843269087365,3.3215643783873894
"C[C@H]1Sc2ccc(C(=O)NCc3ccc4c(n3)CCCC4=O)cc2NC1=O
",2.9633,0.8452163139219999,3.0687824793108267
"COc1ccc(N)c(SCCOc2ccc(Cl)cc2Cl)c1
",4.7553,0.445759884528,2.0836730858819728
"C[C@H](NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(F)c(F)c1
",1.2481,0.761696866009,3.5464988591836963
"C#Cc1cccc(NC(=O)CN(C)C(=O)Nc2ccccc2C(=O)OC)c1
",2.5569,0.628359283187,2.171308731068791
"CCOC(=O)[C@](C)(O)[C@H](C)c1cc(F)cc(F)c1
",2.3824,0.8438220590909999,3.2741685871913173
"Cc1nn(-c2ccccc2)c(O)c1/C=C1/SC(=S)N(C)C1=O
",2.71732,0.67398750618,2.4784345803897825
"Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1Cc1cccs1
",4.17274,0.625393186858,2.091142587397705
"C=CCN1CCN(C(=O)CC(C)(C)C)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O
",4.2003,0.633540910957,3.1435786578108798
"CCN(C(=O)Cc1csc(-c2cnccn2)n1)[C@H](C)C(C)C
",3.0356,0.812051611823,3.065012808938397
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)C1
",3.3342,0.811327332947,2.8290542010392574
"CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCc2n[nH]cc2C1
",1.8914,0.7901077122229999,4.609562927729188
"CN(C)C(=O)N1CCN(C(=O)N[C@@H]2CCc3c(Br)cccc32)CC1
",2.4452,0.794185878722,2.8640548186522
"CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1
",2.9394,0.7499116443420001,2.7901706972869125
"C[C@H](CO)[C@H](C)[NH2+]Cc1ccn(-c2ccccc2)n1
",0.9526,0.824228373815,3.872337347495332
"CC[C@](C)([NH3+])C[NH2+]C[C@@H]1CCCCO1
",-0.4705,0.646184604863,5.071794038972618
"CC[NH+]1CCC(NC(=O)CSc2cc(C)ccc2C)CC1
",1.57894,0.8172333075429999,3.4077526165208267
"CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)Cc1ccc[nH]1
",0.8776,0.8302180035250001,3.0748692467622183
"CCCCS(=O)(=O)[N-]c1ccc(NC(=O)c2cnc(C)cn2)cc1
",3.17242,0.8164797313850001,3.1514925054825564
"O=C1C[C@@H](C(=O)N2CCN(C3CCOCC3)CC2)c2cc(F)ccc2N1
",1.5747,0.876614999756,2.9746962526907126
"O=S(=O)(CCOc1ccccc1)Cc1ccon1
",1.6684,0.8024285229729999,2.3204201597197263
"CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc([N+](=O)[O-])ccc1C
",3.68592,0.632694827349,2.1874912386733545
"O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCCCC1
",2.6571,0.8068694277799999,1.9781285663867385
"O=C([O-])C[NH+]1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
",-1.8055,0.7112280967360001,3.8891391669908746
"COC[C@H](NC(=O)NC[C@H](O)c1ccc(C)cc1)c1ccc(F)c(F)c1
",2.99352,0.700132085167,2.9218550729216552
"COc1ccc(CC(=O)NC[C@@](C)(O)C2CC2)cc1OC
",1.5235,0.807255919296,2.5565369747523388
"CCc1ccc2oc(=O)cc(CN3CCC([NH+]4CCCCC4)CC3)c2c1
",2.3886,0.856463931544,3.4507219995851184
"COc1ccc([C@@H](NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)C2CC2)cc1
",2.9001,0.808785891457,3.0137925298300585
"C[C@@H](CNc1cnn(C)c(=O)c1Cl)N(C)c1ccccc1
",2.3705,0.921860206915,2.899936081271953
"CC(C)n1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cn1
",3.3601,0.7816861520819999,2.8451331532498467
"CC[C@H](C)[C@@H]1NC(=O)c2ccccc2N(CCOC)C1=O
",1.8241,0.905833074835,3.0026075328026303
"CC(C)N(C)C(=O)COc1ccc(F)cc1
",2.0713,0.788132229696,1.7721026792839307
"O=C([O-])CC[NH+]1CCc2ccccc2C1
",-1.2324,0.70807293589,4.6233549732653145
"C[C@@H](C(=O)Nc1cccc(NS(=O)(=O)c2ccccc2-c2ccno2)c1)n1cccn1
",3.5386,0.445689776596,3.00839899578364
"C[C@H]1CCN(C(=O)C2CCOCC2)c2ccccc2S1
",3.3305,0.780218430161,2.836058654109205
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(N(C)C)cc2)NC(=S)N1
",3.80094,0.667973448693,2.744131594603001
"CCOC(=O)C1CCN(C(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1
",3.3457,0.635453636657,3.0376659529813086
"Cc1nn(-c2ccccc2)c(Cl)c1C[NH2+]Cc1cnn(-c2ccccc2)c1
",3.28342,0.549951505176,2.9450827291213706
"CCOCCCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1
",3.1364,0.716445957975,2.544768229813068
"C[C@@H]1SCCC[C@@H]1Nc1cc(C(F)(F)F)ccc1F
",4.5405,0.768114614607,3.3498357695860617
"COc1ccc2[nH]c(C(=O)N3CCCC[C@H]3c3cccc(F)c3)cc2c1
",4.683,0.710640972964,2.5913756373060965
"O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)C1CC=CC1
",3.4706,0.844228598578,2.5252185494944506
"Oc1ccc(N2CCN(c3ncnc4cc(F)c(F)cc34)CC2)cc1
",2.9402,0.7689530693109999,2.177589697715105
"CC[C@H](NC(=O)Nc1ccn(C)n1)c1ccc(C)cc1
",3.00132,0.889176484298,2.5455001849921146
"CC(=O)Oc1c(C)cc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1C
",3.67034,0.328513901365,2.554687143743447
"CC(C)CC1(C[NH2+][C@H]2[C@H]3CCO[C@@H]3C2(C)C)CCCC1
",2.9698,0.814975224024,4.754717816351034
"CCOc1ccc(F)c(C(=O)N[C@H]2CCC[C@H](SCC)C2)c1F
",4.1576,0.81023871876,3.2347511737395203
"Cc1cnn(-c2ccc(C(=O)OCc3nc(-c4ccccc4)no3)cc2)c1
",3.58772,0.493355599627,2.14767396573286
"COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
",3.6429,0.636328597473,2.352712160047277
"Cn1ncnc1CCNC(=O)Nc1ccc(Br)cc1F
",2.0809,0.897535962811,2.2810787074793506
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2ncn(-c3ccccc3)n2)C1
",1.367,0.795976586064,4.296436246686993
"CC[C@@H](C(=O)NCc1cnc(SC)n1C)n1cccn1
",1.606,0.8290001395309999,3.2858021080690385
"O=C(Nc1ccccc1Cc1ccccc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-]
",1.5354,0.83931964168,4.3199201558484495
"CCCC(=O)Nc1ccc(CNC(=O)Nc2cc(OC)ccc2Cl)cc1
",4.4089,0.641584169332,1.810416844574304
"O=C1N(CC2CCCCC2)CCC[C@@]1(O)C[NH+]1CCC2=C(CN=N2)C1
",0.9287,0.806012978344,4.844641677379631
"Cc1csc([C@@H](C)N[C@H]2CCCc3cccnc32)n1
",3.57472,0.905910186174,3.2796003311783166
"CC1=C[C@@H](C)[C@@H]2CO[C@H](c3ccc[n+](C)c3)[C@H]1[C@H]2C
",3.0469,0.550881523197,5.159354269893972
"O=C(NNC(=S)NCCc1ccccc1)Nc1ccccc1
",2.4299,0.516823878616,1.7898082129559896
"CC(C)=CC(=O)Nc1ccc2ccccc2n1
",3.1395,0.788380601523,2.034037735686709
"Cc1nn(C)c(Cl)c1C[NH+]1CC[C@H](O)C[C@@H]1C(=O)[O-]
",-1.95998,0.718334540545,5.231336533327036
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(C)[C@@H](C)[C@@H](C)c1ccc(Cl)cc1
",4.50914,0.786508267252,3.6164993986812606
"CCC[NH+]1CCC[C@](O)(C2(C[NH3+])CCOCC2)CC1
",-0.765,0.6582281179280001,5.653278373136357
"Cn1cccc1C(=O)NNC(=O)Cc1ccc(C(F)(F)F)cc1
",2.0476,0.8524890364669999,2.1645815312155925
"C[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc2c(c1)OCCCO2
",1.9313,0.913201630673,3.9703917862083684
"CC1CCN(C(=O)CN(C2CC2)S(=O)(=O)c2cccnc2)CC1
",1.4932,0.824065837521,2.329423426819988
"CC[C@@H](NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1)c1nc(C)cs1
",3.43624,0.829562341428,2.8243822654419213
"COc1ccc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)cc1OC
",3.3741,0.8215379475010001,2.178992495304554
"CO[C@H]1[C@H](NC(=O)C2CCN(C(C)=O)CC2)c2ccccc2C12CC[NH2+]CC2
",0.726,0.817907700441,4.4600050451938635
"CNC(=O)[C@@H](C)Sc1ccccc1Br
",2.6757,0.8550640544149999,2.5163176647086622
"COC(=O)C1=C(N)OC(C)=C(C(N)=O)[C@@H]1c1ccccc1
",0.903,0.816225007094,2.7909450719183297
"Cc1nnc(NC(=O)CN2CCCCC2=O)s1
",0.79752,0.8793762773229999,2.1878252356867094
"CC(C)[C@H]1OCC[C@H]1CNC(=O)Nc1cccnc1-n1cncn1
",1.8449,0.8780968752130001,3.53437527708012
"CC[C@@H](C)N(C)S(=O)(=O)c1cc([N+](=O)[O-])c(NC)cc1C
",2.36392,0.642866144305,2.9614774605822984
"O[C@@H]1C[NH+](C2Cc3ccccc3C2)Cc2ccccc21
",1.2859,0.807670844491,4.136776254990241
"CC1CC(NC(=O)c2ccc3nc(Cl)ccc3c2)C1
",3.4165,0.8355412738,2.078816432639176
"COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)c(C(=O)[O-])c1OC
",2.911,0.473517897509,2.8804267445969303
"CC(C)Sc1ccccc1C(=O)N[C@@H](C)c1ccccc1Cl
",5.3315,0.723562090513,2.396627184726544
"Cc1ccccc1NC(=O)C[S@@](=O)Cc1ccccc1F
",3.02152,0.912720191008,2.4719279169056345
"NS(=O)(=O)c1ccc(-c2ccc(/C=N\NC(=O)Cn3cnc4ccccc43)o2)cc1
",2.094,0.363404395353,2.392584229518155
"Cn1cccc1-c1cc(C(=O)N2CCN(c3ccccc3F)CC2)[nH]n1
",2.5167,0.786058358496,2.3542233356175064
"C[C@@H](Cc1cccs1)N(C)S(=O)(=O)c1cc(Cl)ccc1N
",3.2354,0.8334179982150001,2.8404438573434305
"CC[NH+]1CCN(C(=O)c2sc3ncccc3c2-n2c(C)ccc2C)CC1
",2.0644400000000003,0.771396844526,3.6440881173222888
"CC(C)CNC(=O)C(=O)Nc1ccc(Cl)cc1C(=O)N1[C@H](C)CCC[C@H]1C
",3.4538,0.7523516490700001,3.010506076381368
"CCCOc1ccc(NC(=O)N2CCN([C@H](C)C(F)(F)F)CC2)c(C)c1
",3.88412,0.824182589019,2.779010783568284
"Cc1cc(C)n(Cc2ccc(C(=O)NCc3ncn[nH]3)cc2)n1
",1.59634,0.755509631913,2.2159712415053026
"O=C(Nc1ccccc1Cl)[C@@H]1CC=CC[C@H]1C(=O)N1CCCCC1
",3.8734,0.8171784965760001,2.874882969387812
"O=C(/C=C/c1ccco1)Nc1cccc(C2[NH+]=c3ccccc3=[NH+]2)c1
",-0.9557,0.566139281678,3.58686641289182
"CC[N+](C)(CC)CCOC(=O)c1nn(C)c(=O)c2ccccc12
",1.5767,0.604535642449,2.5715705422046025
"CCOC(=O)[C@@H](c1cccc(Cl)c1)c1n[nH]c(CC)n1
",2.7155,0.856697704033,3.021268866310796
"Cc1cc(NC(=O)Nc2ccc3c(c2)OCO3)ccc1N1CCCC1=O
",3.49452,0.86530209922,2.123727335617506
"O=C(N/N=C\c1ccc(Cl)c(Cl)c1)c1ccc(Cn2cccn2)o1
",3.5951,0.5422958697300001,2.3749893257291497
"C[C@@H]1C[NH+](C)CCN1CC1CCN(C(=O)c2ccc(F)c(F)c2)CC1
",1.0358,0.892456807845,3.8800134130412296
"COc1ccc2ccccc2c1/C=N\NC(=O)c1cccc(F)c1
",3.7514,0.570218235875,1.9280394929532303
"CC(=O)Nc1ccc(F)c(C(=O)NC[C@@]2([NH+](C)C)CCC[C@@H](C)C2)c1
",1.6073,0.7620655639630001,3.869710303797532
"N#CCc1ccc(C(=O)CCl)o1
",1.76718,0.534087216645,2.9139303725966488
"CS(=O)(=O)[C@H]1CCC[C@@]1(O)[C@]1(C[NH3+])CCc2ccccc21
",0.4407,0.867660235394,4.352231459883618
"CCCC1CCC(C#N)([C@H](O)c2ccc(Br)s2)CC1
",5.0442800000000005,0.7984628916300001,3.6661157299736304
"Cc1ccsc1CNC(=O)CSc1nnc(N2CCOCC2)n1C
",1.43012,0.786991859717,2.5149578876020584
"CC(C)Oc1ccc([C@@H](C)NC(=O)N(Cc2cccs2)C2CC2)cc1
",4.9705,0.727017474797,2.6627666147883087
"C[C@H]([NH2+][C@@H]1COc2ccccc21)c1occc1Br
",2.8002,0.940778513729,4.2405037313433995
"Cc1cccc(CC(=O)N2CCC3(CC2)OCCCO3)c1
",2.29312,0.8397565361750001,2.7202763256516547
"Cc1ccnc(NNC(=O)Cn2c(=O)n(C)c3ccccc32)c1
",1.18672,0.7179725239110001,2.302815512618805
"CCC(CC)C(=O)N1CCCCC[C@@H]1CC(C)=O
",3.1729,0.7436082368960001,2.761548638198557
"Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc([N+](=O)[O-])cc2)c1C
",3.47154,0.5431163345059999,2.6309622684927145
"Fc1ccc(COc2cccc(CNc3nnn[n-]3)c2)cc1
",2.1590000000000003,0.753992216574,2.902969984405692
"Cc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)c(C)c1
",4.4477400000000005,0.829925066198,1.7870073609072854
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)c1cc2cc(Cl)ccc2o1
",3.6295,0.895468305296,3.6086188290502883
"CN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3O)CC2)(c2ccccc2Cl)C1=O
",2.411,0.73688451382,2.9247680477313054
"CSC[C@@H](C)N(C)C(=O)NCc1oc2ccc(F)cc2c1C
",3.77322,0.883331199891,3.2374456588753464
"CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C
",1.8893,0.628560010648,2.5033329644534525
"Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3ccccn3)[C@H]4C2=O)cc1C
",2.63904,0.699631150189,4.862295545801652
"CCOC(=O)/C=C/c1ccc(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
",2.8963,0.47753486677,2.853192533406377
"COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nc(C)cs1
",4.48842,0.772285354569,2.132665047699108
"CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1C1CC1
",3.16638,0.8044586672540001,2.705092706137851
"CC(C)[NH+]1CC[C@@H](C[NH2+][C@@H]2CCCC2(C)C)C1
",0.4417,0.726602551988,5.989541136117898
"CN1C(=O)COc2ccc(NC(=O)C3=Cc4ccccc4OC3)cc21
",2.4563,0.914204546384,2.4489550823304893
"COC(C[C@@](C)(O)C[C@@H]1CCCN(S(C)(=O)=O)C1)OC
",0.8081,0.715713309695,3.669896168399504
"CC[NH+](C)C[C@@H]1CCN(Cc2cc(C)c(C(=O)OC)o2)C1
",0.73112,0.799621888722,4.143793209195203
"CN(C)S(=O)(=O)c1ccc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc1
",1.6443,0.5726540078760001,3.048274045270153
"Cc1ccc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c(C)c1
",3.70266,0.40067908926,2.0933751922205985
"O=C1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)NC4CC4)c3)ccc2N1
",2.2643,0.735781762029,2.1598838565748637
"NS(=O)(=O)c1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)o1
",1.8732,0.8801224492849999,3.762591021581102
"Cc1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1
",2.36892,0.690702372874,2.1372624848154445
"CC(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)cc2)cc1
",4.3036,0.636432509906,1.7590347547216076
"COc1ccc(-c2cnn3c(N)c(C#N)cnc23)cc1OC
",1.86738,0.7966891829870001,2.369077203340602
"COC(=O)c1cccc2c1N[C@H](c1cc(Cl)cc(Cl)c1O)[C@H]1CC=C[C@@H]21
",5.3121,0.520343878855,3.583526463757593
"CC(C)CNC(=O)[C@@H](NC(=O)c1cc2ncsc2[nH]1)C(C)C
",2.151,0.7640128366769999,3.221326428106116
"CC(C)(CNC(=O)N[C@H]1CCN(CC(F)(F)F)C1)NS(C)(=O)=O
",0.25,0.6486618409170001,3.1298943823547316
"N#Cc1ccnc(SC[C@H](O)c2ccccc2)c1
",2.77898,0.849500080891,2.6990474909941153
"C=CCN1C(=O)/C(=C\c2cccn2-c2ccc(C(=O)[O-])cc2)C([O-])=NC1=S
",0.2961,0.432273923228,3.5013241156841755
"Cc1n[nH]cc1CN1CCN(C(=O)CCC(C)C)CC1
",1.79852,0.899593141212,2.633582004182646
"Cc1cccc2c1NC1(CC[NH+]([C@H]3CCC[C@@H](C)C3)CC1)NC2=O
",2.10402,0.742208756223,5.038789384788776
"Cc1ccc2ccc3cc(C(=O)N4CCC(Cc5ccccc5)CC4)[nH]c3c2n1
",5.11942,0.512696157831,2.3422111658651157
"O=C1CC[C@H](Oc2ccc(-c3ccccc3)cc2Cl)C1
",4.5074,0.793560407086,2.4640650201569514
"O=C(C1=C([O-])C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1)c1cccs1
",4.1,0.477629309673,3.4458815327022685
"Cc1ccc(-n2nc(C)c(NC(=O)COc3cc(Cl)ccc3Cl)c2C)cc1
",5.12186,0.616892076383,2.0630853464534056
"N#Cc1cc(NC(=O)C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)ccc1F
",2.87318,0.6258745952839999,3.1810677698608814
"CC[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)C[C@H]1[NH+](C)C
",0.2834,0.886842376478,4.287479514308377
"CCCC(=O)Nc1cccc(NC(=O)c2ccccc2S(C)(=O)=O)c1C
",3.38942,0.794617703011,1.9445688177410183
"CC[C@@H](C)C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1C
",4.04212,0.8297514831649999,2.3193226515855
"O=C(c1cccc(F)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
",3.9683,0.788170295502,2.2029794894636603
"CC[C@H]1c2cccn2CCN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
",0.64002,0.918655263332,3.108648613123962
"COc1ccc(F)cc1[C@H](C)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",1.1981,0.823254596914,3.954373126041343
"CCC(CC)(C(=O)Cc1ccc(F)c(Br)c1)[NH+](C)C
",2.4031,0.849588441659,3.527334481986056
"COCCNC(=O)[C@@H]1CCC[NH+](C2CCN(C(=O)c3occc3C)CC2)C1
",0.25012,0.712906074716,4.236412933907404
"Cc1c(C(=O)N2CC[C@@H](OCCC(C)C)C2)cnn1C(C)C
",3.04962,0.802011533019,2.968294889644577
"Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NC2CC[NH+](C)CC2)c1
",-0.23486,0.682143367871,3.202788748045963
"NC(=O)[C@H]1COCCN1C(=O)c1ccc(SC(F)(F)F)cc1
",1.6248,0.860236694453,2.885365658875348
"O=Cc1[nH]nc2cc(C(=O)[O-])ccc12
",-0.2611,0.6816419812360001,3.2692829525560425
"Cc1cc(Cl)ccc1NC(=O)[C@H](C)Nc1ccn(Cc2ccccn2)n1
",3.72732,0.674340069174,2.6902456580961167
"Cc1c(C)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2[nH]c1=O
",3.23434,0.547094528617,2.1352217971559675
"Cc1cc(C)n(C[C@@H]2CCCCN2C(=O)CN2CSCC2=O)n1
",1.41394,0.842853149135,3.175950772887276
"CCn1ccnc(Nc2cc(OC)c(OC)cc2C)c1=O
",2.33242,0.915962349893,2.1983290315727526
"CC1(C)CCN(c2ccc(C(N)=[NH2+])c(Cl)c2)C1
",1.0407,0.61893294428,3.011864909599754
"COCc1ccccc1CNC(=O)CN1C[C@@H](C)OCC1(C)C
",1.9485,0.8752046320929999,3.020286353508577
"C=CCOc1cccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)c1
",3.96582,0.7600502201170001,2.333476216674258
"Cc1cc(NC(=O)NC[C@H](C)CC2(C)OCCO2)ccc1OC(C)C
",3.69292,0.7650662200280001,3.0706767151227563
"CN1C(=O)C[C@@H](NCc2cnc3cnccn23)[C@H]1c1ccc(Cl)cc1
",2.4443,0.780226976143,3.5512095119423286
"CC(C)Cn1cc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cn1
",1.2847,0.652743405881,4.321539572891103
"COc1cccc(NCc2ccsc2)c1
",3.3688,0.834640708273,1.816190461461261
"O=C(Nc1cccc(-n2cccn2)c1)N1CC[C@@H](Oc2cccnc2)C1
",2.9525,0.7786043234990001,2.758144348594808
"CC(=O)c1cccc(O[C@H](C)C(=O)N(Cc2ccco2)c2ccc(F)cc2F)c1
",4.7611,0.513909227292,2.7776192744918666
"CC(C)c1c(C[NH3+])cnn1-c1ccc(Cl)cc1Cl
",3.0444,0.914743572148,2.9582242172007067
"O=C(Nc1ccc(N2CCC(n3cccc3)CC2)cc1)c1ccc(Cl)cc1
",5.2353,0.6483383663600001,2.0753059034154315
"CCOC(=O)N[C@H](C(=O)N[C@H](C)c1ccc(C#N)cc1)C(C)C
",2.50618,0.841994508619,2.725262750972771
"CCc1nn(C)cc1C(=O)O[C@@H](CC)c1cccc(OC)c1
",3.2992,0.754964487439,2.8623232755209957
"CCS(=O)(=O)c1ccccc1C(=O)N(CC[NH+](C)C)c1nc2ccccc2s1
",1.8812,0.640014472373,3.0339560653727213
"O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCCC4)cc3[C@H]3C=CC[C@@H]32)c1
",4.2058,0.432249360001,3.454670514469574
"Cc1ccc([C@@H](C)[NH2+]CCN2C(=O)CCC2=O)o1
",0.36142,0.785499793511,3.916609881526658
"Cc1n[nH]c(-c2ccccc2[N-]S(=O)(=O)c2cnn(C(C)C)c2)n1
",2.95162,0.757484777455,3.7264964090416832
"Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccnc3)[C@H]2C1=O
",3.44112,0.63299656157,3.2338573270962065
"COc1cc([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC
",3.22,0.61482886982,3.7483598341452087
"CCCn1cncc1[C@@H](O)COC
",0.9729,0.7521242483589999,3.1921582055435698
"CC(C)n1c([C@@H](C)NC(=O)Cc2ccccc2F)nc2cccnc21
",3.5712,0.753460749517,2.7298868345685285
"Cc1ccc(CNc2nccs2)cc1[N+](=O)[O-]
",2.97182,0.661253613312,2.1751646587636326
"O=C([O-])CN1C(=O)/C(=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c2ccccc21
",1.0849,0.6346099537659999,2.8614687049725878
"COc1cc(OC)c(CNC(=O)/C=C/c2cc(Br)ccc2F)c(OC)c1
",3.9436,0.661370802944,2.29183525869443
"CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1
",4.4727,0.322258261419,2.5424252420639366
"Cc1ccccc1/C=C1\Oc2c(ccc(OC(=O)C(C)C)c2C)C1=O
",4.48104,0.450492942033,2.476346219454234
"Cc1c(NC(=O)[C@@H](C)O/N=C/c2cccs2)cccc1[N+](=O)[O-]
",3.34242,0.488980764019,2.9168361131239617
"CCc1nn(C)cc1CNC(=O)NCC1(C(C)C)CC1
",2.2179,0.8402130013269999,2.968949128724772
"COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc([N+](=O)[O-])cc3)n2)cn1
",3.3855,0.463029310318,2.81777215404356
"CCC1([C@H]([NH3+])c2ccc3c(c2)CCC(=O)N3)CCCC1
",2.8247,0.8679581877979999,3.6301589472824562
"CC[C@H](C)NC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)cc1
",4.1378,0.715993729846,2.309046496374842
"O=C(Nc1ccc(Cl)cn1)c1sccc1OC(F)F
",3.6502,0.91293384006,2.366466360070236
"CC(C)(C)C(=O)NCCC(=O)N(Cc1ccccc1)c1ccccc1
",3.7722,0.8455808403749999,1.954013653759059
"CCc1nccn1-c1cccc([C@@H]2CCCN(C(=O)CCc3ccc(OC)cc3)C2)n1
",4.1771,0.555032869143,2.9160713899063713
"CCC(=O)Nc1ccc(NC(=O)N[C@H]2CCC[C@@H](CC)C2)cc1
",4.1254,0.7349842131540001,2.650349320928869
"C[C@@H](C(=O)NCc1cccs1)N(C)CC#N
",1.20818,0.7925966262209999,2.9211844134005585
"O=C1c2ccccc2C[C@H]1C[C@@H]1CCCCO1
",3.0008,0.772247241182,3.021766165298549
"Cc1ccsc1CN(C)C(=O)c1cccnc1Cl
",3.37712,0.792169275186,2.271285272145761
"C#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)CC1
",1.3137,0.7532361431450001,2.9494633296137884
"CCOc1ccccc1NC(=O)C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1
",4.208,0.7326762096680001,2.3848104943869703
"O=C(CCc1cccnc1)N1CCN(CC(=O)N2CCCCC2)CC1
",1.1709,0.814659835769,2.0196706250069902
"COc1ccc([C@@H]2C[C@H](C)[NH+](C[C@H](O)Cn3cccn3)C2)cc1
",0.7135,0.839642385712,4.439210827928601
"Cc1cc(CN(C)C(=O)[C@H](C[NH3+])CC(C)C)no1
",0.84562,0.8302480540989999,3.602859843065118
"CCc1nn(C)c(OC)c1CNC(=O)C(=O)Nc1cc(C(C)C)on1
",1.3574,0.7700512506730001,2.8881046298418003
"COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccc2C)c1
",4.36514,0.6054871780910001,1.8375862890425945
"COc1cccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)c1
",1.6308,0.861212075642,1.9184121990093352
"COC(=O)c1ccc(C)c(OCC(=O)Nc2ccc(F)c(F)c2)c1
",3.0773200000000003,0.842780578512,1.8131761606333756
"Cc1ccccc1NC(=O)CSC1=NC2(CC[NH+](C)CC2)N=C1c1ccc(Br)cc1
",3.33542,0.684203474819,3.7900053684160473
"NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc2c(cc1Cl)OCCCO2
",3.2711,0.773829409807,2.2041569334979414
"CC[NH+](CC)CCc1noc(-c2c(C)nsc2NC)n1
",1.01042,0.8091554811689999,4.1435421690178105
"O=C(CCCCCc1cccs1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",2.7008,0.696047013622,2.698241978328877
"COc1ccccc1[C@H](C(=O)[O-])[NH+](C)C
",-1.3693,0.703581867598,3.9781654204925054
"CC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCCC3)n2)cc1C
",3.08092,0.848260564685,2.080866370390952
"Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)C(=O)c3ccccc3)cc2)n1
",3.69164,0.480621508079,2.6567397076517274
"CC(C)[C@H](NC(=O)CN1CC[NH+](C)CC1)c1ccc2c(c1)OCCCO2
",0.4915,0.816901018383,3.7196454501959084
"Cc1cccc(NC2CC[NH+](C(C)C)CC2)[nH+]1
",0.67672,0.806830031322,4.989539658763633
"Cn1cnnc1Sc1ccc(C(=O)Nc2cccc3cccnc23)cc1[N+](=O)[O-]
",3.675,0.386146215028,2.4113705749039878
"CCSC[C@H](C)N(C)C(=O)NCc1cccc(N(C)C)c1
",3.0356,0.831359642338,2.97850458608837
"CCOC(=O)c1cccc(N2CCN([C@H](C)C(N)=O)CC2)n1
",0.2541,0.803630464981,2.614372708055674
"Cc1cc(C)cc(NC(=S)NC(=O)c2cccc3ccccc23)c1
",4.58344,0.6441678350150001,1.8928135732207867
"COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccc(OC)c1
",-1.0786,0.6817466190379999,3.4568360946865533
"C[C@H](NC(=O)[C@@H]1CCCO1)c1cccc(N)c1
",1.625,0.787832732147,2.7947604345293207
"C/C=C/C=C/C(=O)O[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.5973,0.285430592142,2.771257197336885
"Cc1cc(C)c(C(=O)N(C)C[C@@H]2C=NN=C2c2ccccc2)c(=O)[nH]1
",2.1686400000000003,0.931644342978,3.446903977425672
"CSCCCNC(=O)N[C@H]1CCC[C@H]1C
",2.2273,0.7129539510349999,2.9260658451190533
"Cc1cccc(N2C[C@H](C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)CC2=O)c1C
",4.45354,0.659753995077,2.9458314936228795
"CC(=O)c1cccc(NC(=O)c2coc(NC(=O)c3cc(C)oc3C)n2)c1
",3.59164,0.6495149812659999,2.3939807310687904
"C[C@H]1Cc2cc([C@@H](Cl)C3(C)CCCC3)ccc2O1
",4.8702,0.6626259790510001,3.5525317334318083
"c1ccc(CCCc2nnc(SC[C@H]3CCOCO3)o2)cc1
",3.1,0.7215365640770001,2.95942223230192
"CC(=O)Nc1ccc(C)cc1OCc1nc(-c2cccs2)oc1C
",4.55734,0.7057216161229999,2.2453346139447685
"Cc1[nH+]ccn1Cc1nnc([C@@H]2CCC[NH+](Cc3ccccc3F)C2)n1C
",0.88902,0.73633294955,4.973027580798974
"Cc1cc(=O)[nH]c2c1c(O)nn2C1CCCCC1
",2.24382,0.813390148876,2.920629000652548
"CCn1c(C[NH+]2CCC(C)CC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21
",3.2624,0.6853088657709999,3.128956673143098
"CCc1noc(CCCC(=O)NCc2nccc3ccccc23)n1
",2.8193,0.717741326242,2.3236218149790293
"CC(C)[C@@H](Sc1nnc(C(C)(C)C)o1)C(=O)N1CCC[C@@H](C(N)=O)C1
",2.2077,0.8017275147509999,3.51458146946242
"CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
",3.4703,0.784284036665,4.634066492272568
"Cc1cc(Cl)ccc1OCc1nnc(S[C@H](C)C(=O)N(C)C)n1C1CCCCC1
",4.892919999999998,0.552922108538,2.8581628642354566
"CO[C@@H](C(=O)N/N=C(/C)c1ccc(Cl)cc1)c1ccccc1
",3.5679,0.660536340209,2.4229579417537583
"CC[C@@](C)([C@H](O)c1ccc(F)c(F)c1)[NH+]1CCCCC1
",2.2357,0.8727365828,4.435873616611671
"O=C(N[C@@H](C(=O)NNC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1)c1cccs1
",2.2066,0.53248120343,3.0753777485988523
"Cc1cccc(C2=CCN(C(=O)CCS(=O)(=O)N(C)C)CC2)c1
",1.89222,0.830083561866,2.4604101026441647
"Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCc4cn[nH]c4C3)cc2F)n1
",3.09494,0.750192746509,3.0586356788861386
"Cc1ccc(NC(=O)C[NH+](C)CC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1
",2.03508,0.602921780506,3.5716856847482763
"O=C(CCNC(=O)c1cccs1)Nc1cccc(Cn2cccn2)c1
",2.7515,0.681231249602,2.082327316260942
"CC[N+](CC)=C1Nc2ccccc2Oc2ccc(NC(=O)c3ccccc3F)cc21
",5.0947,0.571642294004,2.703290311807958
"Cc1nnc(CN(C(=O)C[C@@H](C)Cc2ccc(Cl)cc2)C(C)(C)C)o1
",4.42742,0.7286978672069999,2.9959669767792594
"CC[C@H](NC(=O)Cc1ccc(C)cc1)c1ccc(Cl)cc1
",4.4584199999999985,0.830259661907,2.118660902564045
"Cc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1C(N)=O
",2.43682,0.810068243734,2.1357729080215577
"COc1cc2cc(N)c(C3CCN(C(=O)C[C@H](C)n4cncn4)CC3)nc2cc1OC
",2.783,0.6441363119560001,3.242911844451826
"O=C(NC1=CN=NC1)N1CCC(Cc2cccc(F)c2)CC1
",3.097,0.904679005127,2.8631036456482963
"O=C(NNc1cccnc1Cl)c1ccccc1[N+](=O)[O-]
",2.4001,0.512310559599,2.154411125061767
"CCc1cccc2ccn(CCOc3ccc(N)cc3)c12
",3.8649,0.697679701343,2.103463544770125
"C[C@@H]1OCC[C@H]1C(=O)N1CC(=O)N(C)c2ccccc21
",1.421,0.7859929360519999,3.3751570381900913
"COc1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc2c1Br
",4.0328,0.457835338926,2.2634394686736385
"CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1nc(-c2cccs2)no1
",3.1180000000000003,0.653890409677,2.370911473269329
"COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCC[C@H]1c1cccs1
",5.5867,0.405162586578,2.710808803262246
"C=CCNC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
",1.3961,0.8038069512710001,2.9276862635266103
"Cc1ccc([C@H]2CSCCN2C(=O)c2cc[n+]([O-])cc2)o1
",2.15172,0.6320713161420001,3.396562845197682
"COc1cccc(C(=O)N2CCN(C(=O)c3c(C)cccc3C)CC2)c1
",2.91024,0.8461693487559999,1.8687167392002253
"Cc1csc(=O)n1CCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
",2.37222,0.928881746574,2.9363234753686185
"CCc1ccc(CC)c(NC(=O)c2ccc(-n3nc(C)nc3C)cc2)c1
",4.26124,0.718822133799,2.170921375659656
"Cc1cc([C@H](O)C2(C[NH3+])CCC(C(C)C)CC2)ccc1F
",3.24202,0.865627241737,3.704242237910232
"O=C(NC[C@@H]1Cc2ccccc2O1)C(=O)Nc1cccc2ccccc12
",2.8982,0.71088130956,2.4805179854842336
"CCN(CC(C)(C)O)C(=O)CN1CCCCCC1=O
",1.0084,0.822135448266,2.497493287415919
"COc1ccccc1C(=O)N[C@H](C(=O)NC1CCC(O)CC1)C(C)C
",1.8693,0.736979675376,2.4707389224806167
"CCC[NH2+][C@H](C)c1cccn1C[C@H]1CN(C(C)C)CCO1
",1.6317,0.836308763016,4.315179177814544
"Cc1ccccc1CCNCc1cccc(/C(N)=N/O)c1
",2.42182,0.250588919923,1.9951936204321683
"Cc1ccnc(N(C=O)C(C)(C)C)c1
",2.15132,0.674905007685,3.0262078206193728
"CN(C)S(=O)(=O)c1cccc(CS(=O)(=O)Cc2noc(C(C)(C)C)n2)c1
",1.7324,0.7301757059180001,2.655711094814832
"O=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1
",2.0206,0.546011137236,1.9135102030299007
"CC[C@H](NC(=O)N1CCN(c2cnccn2)CC1)c1cccc([N+](=O)[O-])c1
",2.3677,0.640380406401,2.785821040749388
"CCCc1nnc2sc(-c3cc(Cl)cc(Cl)c3N)nn12
",3.6943,0.723976765679,2.667317169017812
"Cc1cc(C)n2cc(C[NH2+]C(c3ccccc3)c3ccccc3)nc2n1
",3.1991400000000003,0.595795949281,3.067553376103338
"COCCn1c(C(=O)NCCN2CCN(C(C)=O)CC2)cc2ccccc21
",1.1816,0.802508301574,2.206607480319541
"CCOC(=O)c1c(C)nsc1N[C@@H](C)c1cccs1
",3.86282,0.8239468018709999,3.0150957009460537
"COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(Cl)cc3)cs2)c1
",5.227119999999998,0.415512915787,2.309902305000998
"Nc1ccc(-c2ccc[nH]2)cc1
",2.2639,0.615288285413,2.101672550418826
"CC(C)(CS)Cn1nc([O-])ccc1=O
",0.2729,0.750734438753,3.886506781118333
"Cc1cc(COC(=O)c2ccc3c(c2)CCC(=O)N3)no1
",2.22472,0.8771544008069999,2.2983828512014006
"CC(C)(C)OC(=O)Nc1cc(Br)cs1
",3.8576,0.819761552043,2.5365367187482715
"COC1CCN(C(=O)N[C@H](C)C(C)C)CC1
",1.8513,0.8059501453740001,2.639457628557494
"Cc1ccc(NC(=O)C(=O)N(C)CCc2ccc(F)cc2)cc1C(F)(F)F
",3.79252,0.626664056278,2.2263955087294853
"Cn1c(=O)n(C)c2cc(CNC(=O)c3cn(CC[NH+]4CCCCC4)nn3)ccc21
",-0.5327,0.607435934642,3.529749444227436
"COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1
",4.1074,0.589315956918,3.72834565288339
"O=C(NCCN1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",2.2618,0.7695138826719999,2.558953230978503
"COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccccc1OC
",3.6658,0.561230480143,2.1867425873977058
"COc1ccc(C)cc1NC(=O)[C@H](C)Oc1cc(C)ccc1C
",4.02646,0.873895543389,2.2257769098272586
"COc1ccc(CN2CCN(CC#N)CC2)cc1
",1.33638,0.758695458423,1.8314325857552287
"C[C@@H]([NH2+]CCC1CCC1)c1c(F)cccc1N1CCOCC1
",2.4769,0.8739253450560001,3.543817636897325
"CC[C@@H](C)C(=O)CSc1nnc(-c2ccccc2OC)o1
",3.4525,0.714423423871,2.7421250485875124
"N#C[C@@H]1COCCN1CC(=O)N(CCc1ccccc1)Cc1ccccc1
",2.48228,0.757685551567,2.7761941739453064
"Cc1ccc(-c2cc(-c3nnc(SCc4csc(C)n4)n3N)c3ccccc3n2)cc1
",5.23974,0.284057622744,2.429603703602398
"O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](c1ccccc1)C1CC1
",4.1994,0.7686695537270001,2.4402137164707987
"N#Cc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCOc2ccccc21
",1.28328,0.7298324507389999,2.9867198784703373
"CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2cccc(C#N)c2)CC1
",1.6233799999999998,0.7486265663189999,3.919862797986299
"CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(OC)c3)ccc21
",2.7968,0.744569454144,2.222781160837465
"C[C@H]1C[NH+](CCCCOc2ccccc2C#N)C[C@H](C)O1
",1.40938,0.8139400035500001,4.211625357736317
"C[C@@H]1NN=C(SCC2=NC(=O)[C@@H]3SC(c4ccc(Cl)cc4)=CC3=N2)N1C1CCCCC1
",4.7641,0.651905545718,4.41479005629116
"CCS[C@H]1CC[C@@H](NC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C1
",1.7476,0.6940346781119999,4.532574027221568
"O=C(c1cccc(OC2CCCC2)c1)N1CCC[C@@H](c2ccn[nH]2)C1
",3.7509,0.895889213042,2.8358832052248992
"C[C@@H]([C@H](C)C[NH2+]C1CC1)N1CC[NH+](C(C)(C)C)CC1
",-0.2642,0.730006920239,5.6901390066205195
"CC(C)N(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C[C@H]1CCCO1
",3.45,0.814506320809,2.7777880316722925
"Cc1cc(Br)ccc1NC(=O)NCc1cn2c(C)cccc2[nH+]1
",3.45444,0.709504223743,3.2487975244531238
"COc1ccccc1CN1C(=O)CN(C2CCCCCC2)C(=O)[C@H]1c1ccc(C)cc1
",4.63852,0.633090602347,2.7760045273307448
"Cc1cc(C)n(C[C@@H](C)CNC(=O)c2ccccc2Cn2cncn2)n1
",2.20584,0.709089125137,2.8760666560171164
"Cn1c([O-])c([N+](=O)[O-])c2nncn2c1=O
",-1.5902,0.437968190562,3.584737349573148
"Cc1cccc(-c2nc(C)c(CCNC(=O)Cc3ccc(F)cc3)s2)c1
",4.46744,0.6673273565119999,2.0997012150353864
"CN(Cc1ccccc1)C(=O)Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O
",2.8819,0.571831720815,2.233995688884232
"O=C([O-])CN1C(=O)N/C(=C/c2cc3c(cc2Cl)OCO3)C1=O
",-0.2887,0.625772242785,2.988324870427615
"COc1cc(OC)c(NC(=O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1Cl
",2.1415,0.865523477386,3.9832241476406183
"C=CCN(Cc1ccccc1)C(=O)N[C@@H]1CCc2c(O)cccc21
",3.7773,0.7987312120379999,2.7540602896250963
"Cn1nnnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
",2.4086,0.6812077601629999,2.7070355404612165
"C[C@@H](c1ccccc1)N(C)C(=O)NCc1ncc(-c2ccccc2)o1
",4.2442,0.7277728020980001,2.560294691711386
"CSCCCN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O
",2.9692,0.6448694860809999,2.8167819432338734
"COc1ccccc1[C@H](CNC(=O)N1CCC1)[NH+](C)C
",0.2961,0.8324082399680001,3.4485743907863213
"C[C@@H](Oc1ccc(F)cc1Br)C(=O)Nc1cccc(OCc2cccnc2)c1
",4.9682,0.5346996999920001,2.472439846351252
"COc1cccc([C@@H](Nc2nc(-c3ccsc3)nc3ccccc23)c2nccn2C)c1
",5.3019,0.384374165428,2.938856478663768
"O=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl
",3.589,0.286523050347,4.448563243213036
"Cc1nc(C)n(-c2ccc(C(=O)N[C@H]3C[C@H]3c3cccc(Cl)c3)cc2)n1
",3.82344,0.73945222145,2.96606203757862
"COc1ccc([C@@H](C)Nc2ccc(-n3nc(C)cc3C)nn2)c(OC)c1
",3.46944,0.7154826854269999,2.8060556373060965
"COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1
",2.4156,0.363811973672,2.023708740331484
"O=C(/N=C1\NCCS1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
",1.8679,0.5723365741449999,3.016625654145714
"Cc1ccc([C@@H](C)NC(=O)N[C@@H]2CC(=O)N(c3ccccc3)C2)o1
",2.75372,0.901645226702,2.924416079755705
"O=C1[C@H]2CC3=c4ccccc4=[NH+][C@H]3CN2C(=O)CN1/N=C/c1ccccc1Cl
",-0.9497,0.7016186794689999,4.376566888804417
"Cc1nc(C)c(C(=O)N(C2CC2)[C@H](C)c2cccc(C(F)(F)F)c2)s1
",5.14454,0.7190758175740001,2.9057533886115015
"CN(C)S(=O)(=O)c1csc(C(=O)Nc2ccc3c(c2)OCCO3)c1
",2.0219,0.896815588894,2.293836937170271
"COc1cccc(CCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1
",1.3359,0.657669293755,2.1048908942244946
"O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(c2nccn2-c2ccccc2F)CC1
",3.3665,0.57875947503,2.8624258976939974
"COC(=O)CCCCNC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1
",-0.2759,0.525788249141,3.687120287594376
"C[C@@H]1C[NH+](Cc2nnc(C3CC3)o2)CC[C@]1(C)O
",0.1227,0.8231983047210001,5.0758458755229405
"NC(=O)[C@H]1CCCN1S(=O)(=O)Cc1cc(Cl)ccc1F
",1.2586,0.91713731529,2.7288419432338724
"Cn1c(=O)n(C)c2cc(NC(=O)C(=O)NCCc3ccc(O)cc3)ccc21
",0.88,0.60375187717,2.19359550029956
"Cc1c(C[NH2+][C@@H](CO)C(C)C)cnn1C
",-0.19118,0.733751828824,4.320085805107892
"Cc1sc2ncnc(SCC(=O)c3ccc(S(C)(=O)=O)cc3)c2c1C
",3.68664,0.36412365017,2.306997724470957
"CCC1(CC)CCN(C(=O)N2CC[C@](C)(C(=O)[O-])C2)C1
",1.0804,0.787722031604,3.7328086099005393
"C[C@H]1CCC[C@H](O[C@@H](C)C(=O)NCc2ccc(C(N)=O)o2)C1
",1.9785,0.8442558560719999,3.3893743918375794
"O=C(NCc1ccccn1)c1cnc(-c2cccnc2)nc1[O-]
",0.9372,0.780283477697,2.597780875155234
"COc1cc(CN(C)c2ccc(C#N)nn2)ccc1O
",1.69888,0.917355280204,2.4700317294573733
"Cc1ccccc1NC(=O)c1ccc(SCc2cccnc2)cc1
",4.93462,0.643717861241,1.7825319248691398
"COc1ccc(CNC(=O)NCCCn2cnc3ccccc32)cc1F
",3.0735,0.631805925048,2.0809113356175057
"COc1cccc(-c2noc([C@H](C)NC(=O)NC[C@@H]3CCC[NH+](C)C3)n2)c1
",1.0301,0.711916876013,4.1241616741063085
"COC(=O)c1ccc(/C=C2\SC(=O)N(CNc3ccccc3)C2=O)cc1
",3.5791,0.626394776527,2.122790612124783
"C[C@@H](Cc1cccs1)N(C)C(=O)Cc1ccc(Br)s1
",4.2042,0.7532992716,2.9630837996398114
"Cc1noc(C)c1CCCNC(=O)NC[C@H]1C[C@H]1c1ccccc1
",3.32694,0.752796430011,3.0180501934680795
"O=[N+]([O-])c1cc(COc2ccc(Cl)c(Cl)c2)cs1
",4.5421,0.588121517177,2.2115529644534533
"Cc1cc(NC(=O)[C@H](C)[NH3+])ncc1Br
",0.72142,0.835337167407,3.5504759643038035
"CC[NH2+][C@@H](C1CCC1)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.3418,0.8314052941750001,4.625087501896566
"Cc1cc(NC(=O)/C=C/c2cccs2)n(-c2nc3ccccc3[nH]2)n1
",3.77042,0.5344459496230001,2.510640066524376
"O=C(Nc1nc2c(s1)CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)CC2)NC1CCCC1
",3.2428,0.549906289162,2.4453316356004446
"Cc1ccc2c(c1)[C@@H](NC(=O)C(=O)Nc1ccc3c(c1)COC3)CO2
",2.21362,0.825623180096,2.9453216147883072
"CCCN1C(=O)/C(=C\c2c(NC3CCC(C)CC3)nc3ccccn3c2=O)SC1=S
",4.2963,0.527573328265,2.708686883416924
"CC(=O)Oc1cc2c(cc1Cl)[C@@]1(C[C@H](c3ccccc3)O2)CC(C)(C)NC(=S)N1
",4.6308,0.393028576914,4.200291439146441
"CC1(C)C[NH+]=C(N2CCN([C@@H]3CCN(CC(F)(F)F)C3=O)CC2)S1
",-0.2708,0.7567123173379999,4.215219091692593
"CC(=O)N1CCC(CCC(=O)NCc2ccc(C#N)cc2F)CC1
",2.35228,0.900804732017,2.215804560591625
"O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc2c(c1)OCO2
",3.5213,0.893482616268,2.7142809609999663
"C[C@@H](Cc1ccsc1)N(C)C(=O)c1ccnc(OC2CCC2)c1
",3.7776,0.7852491085009999,2.9994740864967437
"Cc1cc(C(=O)NNC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(C)o1
",1.91684,0.598441150228,2.4221773788420697
"COc1ccc([C@@H]([NH3+])c2cccnc2)cc1Cl
",2.0749,0.9094310960299998,3.0654648450676074
"Cc1cccn2cc(COc3cccc4cccnc34)nc12
",3.76992,0.5590472674629999,2.2179538897311364
"C[C@@](O)(Cc1cccc(Br)c1)c1ccccc1
",3.8993,0.87912645513,2.3226677296829923
"CC(C)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1
",3.9751,0.401501307231,2.4136884707589648
"CN(C)[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1CO
",0.0139,0.809338309511,4.533875866473165
"C[C@@H](CCS)CC[NH+]1CCC[C@H]1C
",1.3997,0.627846984634,5.66281896877062
"O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1
",3.4289,0.92350326439,1.706142828340603
"CC(C)N(CCO)C(=O)c1nnn[n-]1
",-1.3283,0.6804718406270001,4.06282957354639
"CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CC[C@@H](C)C2
",3.5633,0.5446386357940001,3.111540186011592
"C[C@@H]([NH2+]C1CCC(C)(c2ccccc2)CC1)[C@H]1CN(C)CCO1
",2.1694,0.925012714638,4.247285985802458
"CCSCCC(=O)N[C@H]1CCC[C@H]1Cc1ccccc1
",3.6572,0.756167250175,2.8773367369396183
"CCc1ocnc1C(=O)N[C@H](C)Cc1c(Cl)cccc1Cl
",3.9048,0.8759847048999999,2.951245630343569
"C[C@H](C(=O)Nc1cccc(F)c1)[NH+]1CCCN(c2nccs2)CC1
",1.4044,0.886590751258,4.034145176745672
"CCCN(Cc1ccccc1O)C(=O)NCc1cc(F)ccc1F
",3.7922,0.818835033868,2.1270135158155057
"COC(=O)c1ccc(C(=O)N[C@H](C)CCC2CCCC2)nc1
",2.9569,0.8126844553479999,2.5592710931185234
"COc1ccc(/C=N/NC(=O)CNc2ccc3c(c2)OCO3)c(OC)c1
",1.9947,0.584814592818,2.2016202586944296
"CCN(CC)C(=O)COC(=O)c1ccc(C=O)cc1
",1.5243,0.581853025459,1.9329906595008488
"N#CC1=C(NC(=O)c2cccc([N+](=O)[O-])c2)CCC1
",2.28618,0.664405491091,2.524871585033951
"CCOCc1cccc(NC(=O)[C@H](C)[NH+]2CCCCCC2)c1
",2.009,0.8483740924429999,3.675408845688533
"OCC#Cc1csc(CN2CCC[C@H](c3nc4ccccc4o3)C2)c1
",3.6127,0.713111087702,3.0881170929587882
"Cc1ccc(F)c(-c2ccc(C(=O)[O-])cc2C)c1
",2.47304,0.811896288838,2.312111815316877
"CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)c1ccc(C)nc1
",1.81982,0.927807299604,3.087104880282737
"N#Cc1ccccc1S(=O)(=O)N1CCN(CCc2ccccn2)CC1
",1.5022799999999998,0.8191644851950001,2.1398781592535663
"CSC[C@H](C)C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
",2.3684,0.852435067339,2.8782535739426223
"CC[C@](C)([NH3+])c1nccs1
",1.0102,0.6931448596299999,4.269500642723076
"C=CCOc1c(I)cc(/C=C(/C#N)C(=O)N(C)C)cc1OCC
",3.24988,0.286109239839,2.7493390285569603
"COc1ccccc1O[C@@H](C)CNC(=O)C(C)(C)c1cccs1
",3.618,0.82017726748,2.8524861131239607
"CCOc1cccc(C[NH2+]C)c1O[C@H]1CCCCNC1=O
",0.826,0.829275633603,3.6690205375053733
"C[C@@H](CO)NC(=O)Nc1ccc(F)cc1Cl
",1.9814,0.767851488971,2.356960669702396
"Cc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1
",2.02142,0.584918703616,1.8573360383064177
"O=C(C[C@H]1COCC[NH2+]1)Nc1cncc(C(=O)[O-])c1
",-2.2641,0.676873109084,4.394236629828491
"c1cnc(SCCC[NH2+]Cc2cccs2)nc1
",1.7839,0.475203478461,3.4552683917953075
"C[C@H]1C(=O)N(CCOc2cccc(C(N)=S)c2)C(=O)[C@@H]1C
",1.3406,0.663553670512,3.0801232524731588
"CC(C)C[C@H](C[NH+](C)C)NC(=O)N1CCC(CO)CC1
",-0.0405,0.660598148633,3.740862456054385
"CC(C)[NH2+][C@]1(CO)CC[C@H](Sc2ccccn2)C1
",1.4291,0.857018550141,4.542265670083394
"Cc1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ccc1[N+](=O)[O-]
",1.81012,0.550840393548,2.399581160837464
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2cc[nH]c2C)C1
",2.37452,0.870584398495,3.2683968937806767
"Nc1ccc(=O)n(CCC[NH+]2CCCC[C@H]2CCO)c1
",-0.3596,0.6904233952399998,4.5744861156915375
"CNC(=O)NC(=O)CNc1ccc(C)cc1F
",1.0016200000000002,0.7470436279379999,2.006035143713465
"CSc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
",-0.6886,0.6996877678740001,3.715190539202589
"Nn1c(SCc2ccc(Br)cc2F)nnc1-c1ccc(OC(F)F)cc1
",4.4542,0.429342122805,2.355137814015821
"CC(C)(C)OC1CC[NH+](Cc2cc3ccccc3s2)CC1
",3.2637,0.903566978056,3.718783620432169
"CCC[C@H]1CC[C@H](C[NH3+])[C@H](N2CCOCC2)C1
",1.1455,0.811968744345,4.009004905782883
"O=C(c1ccc([O-])nn1)N1CCC[NH+](Cc2cccs2)CC1
",-0.4573,0.86329509261,4.488237966567653
"Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2NC(=O)[C@@H]3COCCN32)c1
",2.81602,0.739868892447,3.3793861093748254
"Cl/C=C(/Cl)COc1ccc2nccnc2c1
",3.3276,0.827999925377,2.61435315762258
"CCC(=O)N(c1nn(C[NH+]2CCC[C@H]2C(=O)N(C)C)c(=S)s1)C1CC1
",0.6724899999999999,0.7457435264650001,4.780479760811106
"CC[C@@H](Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1cccc(Cl)c1
",5.3064,0.446756268456,2.60802056038302
"CCCc1nnc([S-])n1/N=C/c1c(OCC)ccc2ccccc12
",3.5705,0.496402699576,2.9093164160301512
"COC(=O)[C@H](C)[C@@H](C)[S@@](=O)c1ccc(S(C)(=O)=O)cc1
",1.3953,0.7749450742640001,3.5186296295378465
"O=C(c1ccc2c(c1)COCO2)N1CC[C@@H](CSc2ccccc2)C1
",3.8075,0.758156220159,2.7785489016905953
"CCCCCCNc1nc2ccc(F)cc2s1
",4.4276,0.736298985311,1.9616408361576667
"C#Cc1cccc(N(Cc2ccco2)C(=O)CSC)c1
",3.1571,0.7802565273700001,2.5437238925574306
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1
",4.6433,0.6660181803949999,2.579623633333501
"COc1ccc2nc(NCC[C@H](C)[S@](C)=O)c(C)cc2c1
",3.12082,0.879022120823,3.363158991688572
"CCCn1nnnc1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1
",0.5912,0.715023216895,3.356871335617507
"O=S(=O)(c1ccccc1)n1ccc2ccc(Br)nc21
",3.0358,0.668110924732,2.316479712755285
"COc1ccccc1[C@H](C)NC(=O)C[C@H]1C[NH2+]CCO1
",0.2247,0.830420814456,3.8127970468656267
"O=C(Nc1cccc(F)c1)C(=O)N[C@H](c1ccccc1F)C1CCCC1
",3.951,0.785530581716,2.624981624832083
"CCn1cc(NC(=O)C2CC[NH+]([C@H](C)C(=O)Nc3ccccc3C)CC2)cn1
",1.47202,0.712593112686,3.6382081813074354
"Cc1cc(N2N=C(C(=O)[O-])C[C@H]2c2ccccc2)c([N+](=O)[O-])cc1C
",2.26894,0.630108818209,3.214132902413727
"O=C1N[C@@H]2c3c(I)sc(I)c3C(=O)[C@@H]2O1
",2.3031,0.6230595406589999,4.7437287773088155
"CC(C)C[C@@H](C)n1c(-c2cccnc2)n[nH]c1=S
",3.60979,0.834416509804,3.0011935738343505
"O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCO[C@H](c2cccc(F)c2)C1
",4.3297,0.768413373778,2.660292595510418
"CC(C)[C@@H]1C(=O)NC(C)(C)C(=O)N1[C@H]1CCCC1(C)C
",2.3267,0.844797668529,3.790786053405645
"CC(C)C[C@H](CO)NC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.6337,0.596404383657,4.652838024805443
"CC[C@@H]1CC(=O)N(C[C@H]([NH2+]C)C2CC2)C1
",0.2167,0.710753373219,4.4667111412863
"Cc1ocnc1CNC(=O)Nc1cccc(Cl)c1C
",3.26654,0.8910221563240001,2.4336489435245188
"N#CCCn1cc(C(=O)[O-])c(-c2cccc([N+](=O)[O-])c2)n1
",0.73548,0.598735166536,2.8459160342252723
"Cc1c(C[NH2+]CC2(CC(C)C)CCCC2)cnn1C
",2.39842,0.841242205515,3.6697055472981033
"CCc1ccc(NCc2nc([C@H](C)OC)no2)cc1CC
",3.5139,0.825493504398,3.0288835883528322
"O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)NCCc1ccccc1
",2.5305,0.781451422501,1.9379049805600983
"COC(=O)c1cccc(CNC(=O)Nc2ccnn2Cc2ccccn2)c1
",2.4347,0.65383426484,2.19436974882027
"CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
",3.0662,0.51378702632,3.3876118512407363
"Fc1ccc(C[NH2+]Cc2ccc(-n3ccnc3)cc2)cc1
",2.275,0.766691400007,2.9249803449979246
"CC(C)Nc1ccc(F)cc1NC(=O)c1ccn(-c2ccccc2)n1
",4.084,0.709321792194,2.129142677130055
"CC(C)CNC(=O)N1CCC[C@H](C(=O)N2C[C@@H](C)OCC2(C)C)C1
",2.0899,0.8598778270640001,3.4509959614125094
"C[S@](=O)c1ccc(C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)cc1
",0.7407,0.884110748117,4.421822287487013
"Cc1nc2ccccn2c1C(=O)NNC(=O)[C@H](C)n1cccn1
",0.8614200000000001,0.712475824156,3.012875033242306
"Cn1nnnc1SCC(=O)N1CCSc2ccccc21
",1.4411,0.80777451545,2.4450900659484667
"COC(=O)Cn1nc(-c2ccncc2)nc1-c1ccncc1
",1.5751,0.6855975307209999,2.3416445110329107
"CC1(C)CC[C@H](CNC(=O)[C@H]2CCCc3[nH]ncc32)c2ccccc21
",3.801,0.867627324349,3.642276819634637
"O=C(/C=C/c1cnc2ccccc2n1)Oc1cc(F)ccc1[N+](=O)[O-]
",3.2959,0.233777441795,2.40583368471402
"CCC(=O)Oc1cc(C)c2c(c1)O/C(=C\c1ccncc1)C2=O
",3.32162,0.485307080222,2.5921916072933597
"CC(=O)Nc1cccc([C@H](C)[NH2+]C[C@H]2CCCO[C@@H]2C(C)C)c1
",2.7206,0.8428106421780001,4.116028126351013
"NC(=O)c1cccnc1N1CCO[C@@H](Cc2ccccc2)C1
",1.6284,0.939005340256,2.5604833992599616
"CN1C(=O)N(C)[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@H]21
",-0.969,0.650059525988,4.703965189408986
"CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3[C@H](C=C(C)C)C3(C)C)n2)cc1
",4.9454,0.687562227667,3.1047466596411297
"CCC[NH2+][C@@H]1[C@@H](CN2CC[C@H]([NH+](C)C)C2)CCC1(C)C
",-0.0166,0.7241059619050001,5.631635783384001
"Cc1nc2ccccc2c(C)c1CC(=O)NCCn1cccc1
",3.0120400000000003,0.7790461430779999,2.257486626120686
"Cc1csc(CN(CCCO)c2ccccc2)n1
",2.84052,0.8632151266979999,2.239539982204932
"CCNc1nc(OCC)nc(-c2cscc2Br)n1
",3.1931,0.899314970987,2.9277991363991536
"Cc1cc(S(N)(=O)=O)cc(NC(=O)CSCc2ccccc2)c1C
",2.82274,0.819151689153,2.0432614753186886
"Cc1cc(C)cc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1
",2.59256,0.836343681052,2.3772858395360448
"CN(C)C(=O)COc1cccc(NC(=O)NCc2cccc(C(F)(F)F)c2)c1
",3.4941,0.769112287229,2.0515845676396847
"COc1ncnc(N)c1C[NH+]1Cc2ccccc2N(C)C[C@H]1C
",0.4908,0.8804469127310001,4.269062693709934
"COc1ccc(C[NH2+][C@@H]2CCc3cc4c(cc32)OCCO4)cc1Cl
",2.8707,0.918360253351,3.572574556228058
"C[C@H](NC(=O)CC1CCCCC1)c1ccc(-n2cncn2)cc1
",3.4149,0.901379204632,2.5799753352823998
"COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1OC
",4.4251,0.56548137856,2.7807779646800608
"O=C(NCCCSc1ccc(F)cc1)NCc1ccc(Cl)nc1
",3.8557,0.436949946736,2.1207180946521564
"O[C@H]1CCCC[C@H]1C[NH+](Cc1ccccc1)Cc1ccccc1
",2.8228,0.8367614043080001,3.65729341073047
"Cc1ccc(CCC(=O)NCc2ccccn2)o1
",2.23202,0.879298769076,2.0001772603114407
"COCCN1C[C@@H](C(=O)N[C@H](C)c2ccccc2C)CC1=O
",1.6671200000000002,0.8766296926880001,2.782856948210954
"CCN(C(=O)N1CCOCC1)C1C[C@@H]2CC[C@H](C1)[NH2+]2
",0.0173,0.78906979786,5.332861577912139
"CCc1nn(C)cc1CNC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C
",4.58344,0.458580311638,2.8823008413483735
"COc1ccc(CN2CC[NH+](Cc3cccc(C)c3)CC2)c(OC)c1OC
",1.92152,0.811456434794,3.16708819960026
"C[C@H]1CN(Cc2ccc(C[NH2+]C(C)(C)C)cn2)[C@H](C)CO1
",1.5527,0.923847830887,4.094739628293348
"CCOC(=O)c1csc(=NN=C2CC(=O)c3ccccc32)n1C(=O)CCl
",2.4967,0.454113031713,3.1953110490000154
"COc1ccc(OCCN(C)C(=O)c2cc(C#N)cn2C)cc1
",2.05638,0.822123145494,2.3136820806661422
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc(F)cc(F)c1F
",1.7498,0.81967951926,4.8662634207466375
"Cc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1
",5.17892,0.481121197447,2.73109434503686
"Nc1nnc(SCC(=O)NCCc2cc(N3CCCC3)ncn2)s1
",0.9615,0.7084761223720001,2.530208408385622
"CCCc1nc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n[nH]1
",2.798,0.924966322282,4.4116788722287925
"CC(C)(C)NC(=O)NCCOc1cccc(CC(N)=O)c1
",1.1909,0.696190385492,2.06608410626213
"Cc1nc(-c2cccc(NC(=O)C(=O)N[C@@H]3C[C@H]3C3CCCCC3)c2)n[nH]1
",2.80362,0.7189797000300001,3.2751553914498617
"CC(C)c1ccc2c(c1)[C@H]([NH2+]CCn1cc([N+](=O)[O-])cn1)CCCO2
",2.392,0.643438817726,3.8398921185802912
"Cc1ccc(S(=O)(=O)/C=C/C(=O)[O-])cc1
",0.03232,0.699325316449,2.7020519649577626
"CCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCOCC1
",2.9682,0.922996926642,2.025781112546152
"Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C1
",1.4259,0.8302088005230001,3.812019098844557
"CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1
",1.5106,0.5159371020669999,3.1788513818522306
"NC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(SC(F)(F)F)cc2)CCO1
",2.0244,0.661910006554,3.0634603504338527
"CC(C)c1ccc(C[NH+](CC(=O)[O-])CC(F)(F)F)cc1
",0.5071,0.845653003593,4.172575905498023
"CN1CCO[C@H](CNc2nnc(SCC(=O)[O-])s2)C1
",-0.8774,0.710323995659,3.5607084247002856
"C[C@H](C(=O)N1CCC[C@H]1c1ccc(Cl)cc1)n1cnc2ccccc21
",4.6144,0.658504995502,2.885061435019253
"O=C(C=C1CCSCC1)OCc1coc(-c2ccccc2)n1
",3.8382,0.613765318276,2.7927929429855745
"O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1cccnc1
",4.2396,0.708438225201,1.6470743130997183
"CCCc1nc(CO/N=C/c2ccc(-n3cncn3)cc2)no1
",2.1535,0.491870515469,2.634597239037184
"C[C@H]1CN(c2ccc(NC(=O)C(=O)NC3CCCCCCC3)cn2)C[C@H](C)O1
",2.8628,0.7723358375399999,3.0496531281206574
"Cc1ccc(C(C)(C)C(=O)N(C)CCCS(C)(=O)=O)cc1
",2.16572,0.8114881998710001,2.3211482358167843
"[NH3+]C[C@H]1CC[C@H](c2nc(-c3cccc(Br)c3)no2)O1
",1.9611,0.941078207378,3.797464107402092
"CCCOCC(=O)N(C)[C@H]1CCC[C@H]1S(C)(=O)=O
",0.8371,0.685544610429,3.43754774021914
"Cc1[nH]c2ccccc2c1C1CCN(c2[nH+]ccn(CC(C)C)c2=O)CC1
",3.49212,0.752207237667,3.331979708091767
"C[C@@H](CNC(=O)N[C@H](C)c1ccncc1)C[NH+]1CCCC1
",0.7566,0.736649302799,4.2985884346593926
"COc1ccc(CC(=O)N(C)c2cccc3ncccc23)cc1F
",3.588,0.7181468946520001,2.09183574516649
"COc1cn(CC(=O)Nc2cc(C)ccc2C)c(C[NH+]2CCCCC2)cc1=O
",1.68124,0.803009481427,3.364391381079411
"CC(=O)NCC(=O)NCCOc1c(C)cccc1C
",0.93454,0.7623554471189999,1.9157175825777732
"CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)cc1
",4.3624,0.67133079332,2.5947632731954973
"COc1ccc(C(C)=O)c(OC(=O)c2ccccc2)c1
",3.117,0.480062929651,1.6638567294573736
"COc1ccc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C[C@H]2CCCO2)C4)cc1
",4.8183,0.531135993154,3.223909746432045
"Clc1cnn(CC[NH+]2CCC(c3[nH+]ccn3CC3CC3)CC2)c1
",1.0246,0.852928172773,4.777647006039276
"CC[NH+](Cc1ccc(N2CCOCC2)c(F)c1)Cc1cnn(C)c1
",1.0008,0.868648661965,3.7518181491568683
"Cc1nonc1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1
",2.62962,0.545911027417,3.040704602147437
"C[NH2+][C@H](c1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1
",0.7111,0.909812599665,4.5231628699951365
"NC(=O)C[NH+]1CCC(NC(=O)CCC(=O)c2ccc(F)cc2F)CC1
",-0.4235,0.602513865356,3.4104358515612567
"COc1ccc(/C=C(\C(=O)N2CC[NH+](C)CC2)n2ccccc2=O)cc1
",0.2119,0.818903359747,3.4193912358254077
"Nc1ccc(F)c(NC(=O)COc2ccccc2Cl)c1
",3.0788,0.841503583466,1.7490649712156134
"COc1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1
",2.4173,0.798974762116,3.0319438788090727
"CCOc1ccc(-c2nc(C)c(C(=O)Nc3nncs3)s2)cc1
",3.62102,0.743720044298,2.2506621505962108
"Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1
",1.85802,0.801141245775,2.583620155845832
"CC(C)Cc1nc2oc3c(N(C[C@H](C)O)C[C@@H](C)O)ncnc3c2c2c1CCC2
",3.0262,0.624545250067,3.8950652913040056
"CCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCCC1=CCCCC1
",3.139,0.833815155257,3.020608784608373
"Cc1cnc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)s1
",2.77352,0.84990041689,2.446237795816268
"CC(C)CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
",1.8703,0.881392794654,2.752180576797125
"CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2nc(N3CCCC3)sc2c1=O
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"Cc1cc(S(C)(=O)=O)ccc1[N-]S(=O)(=O)c1ccc(C#N)cc1C
",2.9727200000000003,0.821776716641,3.22097342899002
"Cc1cc(OCC(=O)N(C)Cc2cc(Br)cs2)ccc1[N+](=O)[O-]
",3.76462,0.531652108481,2.351069443303505
"CN1C(=O)Cc2cc(NC(=O)/C=C/c3ccco3)ccc21
",2.4504,0.8791330050820001,2.345616697355247
"Cc1cc(=O)c(OCC(=O)Nc2nc(-c3cccs3)cs2)co1
",3.15072,0.755324287387,2.494839073673134
"CCc1ccc([C@@H](C)NC(=O)CN2CCOC[C@@H]2C2CC2)cc1
",2.537,0.8752274682760001,2.9545067173785733
"CO[C@H](c1ccccc1)c1nnc(CCC(=O)NC2C3CC4CC(C3)CC2C4)o1
",3.6789,0.7527613393420001,4.208732975819869
"CCC[NH+](Cc1ccc(SC)cc1)CC1CC[NH2+]CC1
",1.1768,0.733032784394,5.014910908751113
"Cc1ccc2c(c1)[C@@H]([NH2+][C@H]1CCO[C@]3(CCSC3)C1)CCCO2
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"CC[C@@H](C(=O)N1CCN(C2CCCCC2)CC1)n1sc2ccccc2c1=O
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"C[C@H](Cc1cccs1)N(C)Cc1ccccc1C#N
",3.68278,0.805730332853,2.7057520144438763
"C[C@H]([NH2+]Cc1ccnn1C)c1ccc(-c2cncnc2)cc1
",1.7017,0.785115781445,3.6416754665676536
"COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2
",4.5062,0.445693215093,3.124112048514528
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",2.9399,0.885456522691,4.231496858879788
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",4.42974,0.700807733863,2.2643422157475506
"COc1cccc([C@@H]2CCCN2C(=O)N[C@@H](CC(C)C)C[NH+](C)C)c1
",2.1009,0.795854642877,3.712475983514235
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"CSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21
",3.6204,0.5715696145220001,2.5235111845100864
"CC[C@@H](C)[C@H]([NH3+])C(=O)N(CCC(C)C)C1CCCC1
",2.4603,0.75763408435,3.687428599380701
"O=C1CN(S(=O)(=O)CC2CCC2)[C@@H]2CCCC[C@@H]2N1
",0.8593,0.8495841747849999,3.4553703905529036
"O=C(CCc1ccccc1)NC[C@H]1CCCN(c2ncccn2)C1
",2.442,0.886291850485,2.4532045639667985
"O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)N1CCOCC1
",3.3456,0.777529619886,2.9440488782940086
"N#Cc1ccc(-c2ccccc2C(F)(F)F)cc1O
",3.94968,0.8172661008900001,2.1354853340570616
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)NCc3nc(C)c(C)o3)C2)c1
",2.2113400000000003,0.8062353426209999,3.1595338910569755
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",2.2887,0.763510959666,3.688636727530855
"CCN[C@H]1c2cc(OC)ccc2C[C@@H]1[NH+]1CCC[C@H](C)C1
",1.5853,0.88789372114,4.725915934128195
"O=C1NCCCC[C@H]1N[C@H]1CC(=O)N(c2ccccc2)C1=O
",0.5768,0.815747981261,3.02088025932607
"N#Cc1ccc(F)c(CN(CCc2ccccc2)[C@H]2CCOC2)c1
",3.5309800000000005,0.796401949575,2.78187411666762
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",0.945,0.787670621793,2.393076818812736
"CCn1cc(C(=O)N(C)c2ccc(Br)cn2)cn1
",2.3371,0.8752533831479999,2.4909268106072986
"Cc1cccc(NC(=O)[C@@]23CC[C@@](C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)n1
",4.029719999999998,0.654404457589,4.358424101287617
"C[C@H]1COC[C@H](C)N1Cc1ccc(N(C)C)cc1
",2.3618,0.817165229938,3.00255224021914
"CCCCCNC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
",3.363,0.791932871708,2.042306412540583
"COc1ccc(Br)cc1CNc1ccc(N2CCOCC2)c(C(=O)[O-])c1
",2.2699,0.7748917634360001,2.4764438345780064
"CN1C[C@H](c2ccccc2F)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12
",3.964,0.6155252926929999,4.370127246956861
"CC[C@H](Cc1ccccc1)NC(=O)CCc1c(C)noc1Cl
",3.70652,0.822190092535,2.703456452920012
"C#CCCCCNC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1
",0.1843,0.5744963584139999,3.975993193543542
"CC[C@](C[NH3+])(Cc1nc(C)c(C)s1)c1ccccc1
",2.8923400000000004,0.888043944157,3.5100016515991737
"C[S@](=O)CCNC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
",2.7487,0.8938372404639999,3.0642641554523635
"CC[C@H](CSC)N(C)Cn1nc(SC)sc1=S
",3.42689,0.5547677523160001,3.893256274833494
"CC[C@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)c1nc(C)cs1
",2.83112,0.793678579077,2.7753111131239616
"CC[C@@H](C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1)n1cccn1
",2.6606,0.777410034618,3.6812051292940087
"Cc1cc(C)cc(OCCC#N)c1
",2.59592,0.65958460572,2.0211320577011342
"O[C@H](C[NH2+]C[C@H]1COc2ccccc21)C1CC1
",0.4969,0.7947065442710001,4.174966655094469
"CC(C)S(=O)(=O)c1ccccc1C(=O)NC[C@H]1Cc2ccccc2O1
",2.6022,0.8881461998360001,2.6359604609421545
"CCC(CC)N1C[C@@H](CC(C)C)[NH2+]C[C@H]1[C@@H](C)CC
",2.8834,0.7472133396330001,4.811789926992193
"COC(=O)C1(N(C)C(=O)Cc2coc(-c3cccs3)n2)CCCCC1
",3.2799,0.7505109144390001,2.881780596956707
"C[C@H]1CC[C@@H](C)CN1C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
",2.4328,0.497891226106,3.1123318194006746
"COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)c1nc3ccccc3s1)C2
",2.4228,0.647575869966,2.411705885376648
"CCC[C@@H](COC)NC(=O)c1csc(I)c1
",2.8976,0.79251922451,3.1675735742397166
"CN(C(=O)[C@@H]1CCCN(C(N)=O)C1)c1ccccc1
",1.4401,0.8838894894079999,2.4947755267805953
"Cc1cccc2c1[C@H](C)C[C@H]2[NH2+]C1CCC(NS(C)(=O)=O)CC1
",1.96712,0.887004159867,4.244070885277981
"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1
",3.4113800000000003,0.65553792819,2.365025605281909
"Cc1nccn1-c1cncc([C@@H]2CCC[NH+]2C)n1
",0.32032,0.846431645722,4.729842784597837
"CCC[NH+](CC)Cc1nc2c(N)cccc2o1
",1.2248,0.774103977067,4.328531191221453
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1Cc1cc(F)c(F)c(F)c1
",-0.3529,0.7926434207590001,5.0274967143225116
"N#Cc1csc(C(=O)Oc2ccc(Br)cc2)c1
",3.6014800000000005,0.613100231704,2.298770427994402
"CC(C)NC(=O)NC(=O)CSc1ccc(N)nc1
",0.9901,0.71754513383,2.3128973726167192
"O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1cccc(Cl)c1
",4.3388,0.3727084233599999,2.1868178010729182
"Cc1ccc([C@H](C)[NH2+]Cc2ccccc2)cc1[N+](=O)[O-]
",2.72782,0.667805166936,3.316585075102004
"CCN(CC)C(=O)COc1ccc(NC(=O)Nc2cc(C)nn2C)cc1Cl
",3.27312,0.7424891826100001,2.289455691567751
"C#CCOc1ccccc1C=C1C(=O)NC(=S)NC1=O
",0.6129,0.376602488755,2.6189446415452835
"Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
",3.83482,0.6046173389,1.85446742037948
"O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",0.7419,0.774897386831,3.256504440677187
"O=C(c1ccc(Cl)cc1)N1CCC([NH2+][C@@H]2CCCCC[C@@H]2CO)CC1
",2.4492,0.8047579366609999,3.72065374271156
"CN(CC(C)(C)O)C(=O)/C=C/c1ccnc(Cl)c1
",1.9775,0.674641931508,2.7962683106072994
"COC(=O)c1cncc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",0.7111,0.8199252736049999,2.98911165856971
"COc1cccc(CNc2nc(C(C)C)no2)c1O
",2.5193,0.8611191523080001,2.466754313626115
"CCOC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1cnccn1
",1.3027,0.639241756625,4.155907168323116
"CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3C(=O)N(C)C)cc2)CC1
",1.8,0.767898000422,2.625464661536068
"C[C@]1(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1(Cl)Cl
",4.0659,0.61003426321,3.1446498680753265
"Cc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)N[C@@H]4C[C@@H](C)CC(C)(C)C4)c3)n2)o1
",5.3738199999999985,0.528580090694,3.548164287718992
"COc1ccccc1C[NH+](C)CC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12
",0.79494,0.604524847233,3.8799324173727663
"CCC[C@@H](NC(=O)c1ccn2cncc2c1)C(=O)OC
",1.4058,0.845995903044,3.0039512838932136
"N#Cc1c(NC(=O)c2cc(F)ccc2Br)sc2c1CCC2
",4.26238,0.8294865215620001,2.254687166716394
"CC[C@H](O)[C@@H]1CCCC[NH+]1CC(=O)N(CC)CC
",0.0631,0.726282066049,4.815912933607712
"C[C@@H]([NH3+])[C@H]1CCCCN1c1ccc(C(=O)N(C)C)nn1
",0.1677,0.8765409416809999,3.7509723578704097
"CCOC(=O)[C@@H](CC)Sc1ccc2nnc(-c3ccccc3F)n2n1
",3.3642,0.486440966205,2.9520357805521233
"O=C(NC[C@](O)(c1cccs1)C(F)(F)F)c1cc(Cl)ccc1Cl
",4.2348,0.7956807137649999,3.0194229927765672
"CC(C)N1CCO[C@@H](c2noc([C@]3(C)COC[C@@H]3[NH3+])n2)C1
",-0.2503,0.855549861014,4.638287050406479
"COC(=O)c1oc(CSc2nnc(-c3ccoc3C)n2-c2ccccc2)cc1C
",4.81604,0.318886049665,2.565511631437815
"CC[C@H](C)Sc1ccc(NC(=O)N(C)CC[NH+](C)C)c(C)c1
",2.49382,0.755437014842,3.711674668001813
"CN(Cc1ncnn1C)C(=O)N[C@@H](CN1CCCC1=O)c1ccccc1
",1.3202,0.8555661237090001,2.9865926435431027
"Cc1cnc(C(C)(C)NC(=O)N[C@H](C)c2ccc(F)c(F)c2)s1
",4.02522,0.851955825447,3.0862195188311574
"CC(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
",3.8964,0.509222107055,2.1379654209548136
"COCCOc1ccccc1C(=O)N1CCN(C[C@@H](C)O)CC1
",0.8504,0.76611919959,2.4235422521772154
"Cc1nn(C)c(C[C@H](CO)c2cccc(F)c2)c1Cl
",2.83962,0.929733660602,2.861717694917248
"CC[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc(OC)c(OC)c1
",2.1773,0.825399692356,3.894039226767808
"CC(C)NC(=O)NNS(=O)(=O)c1cccc(Br)c1
",1.35,0.7334899550339999,2.179416387530376
"CC[C@](C)([C@@H]([NH3+])C1C[C@@H](C)C[C@@H](C)C1)[NH+]1CCCC1
",1.5166,0.782164027287,5.758530260623763
"O=C(CC[C@]1(Cc2ccco2)CCC(=O)N1)NC1C2CC3CC(C2)CC1C3
",3.192,0.79586931324,4.497855270504039
"COc1cc(CCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)on1
",3.1067,0.7000522536329999,2.4762442667915963
"CCn1c(SCC(=O)N[C@@H]2C[C@H]2C)nc2ccccc21
",2.6729,0.857462152746,2.773687532695586
"O=C(Nc1ccon1)c1cc2occc2n1Cc1ccc(F)cc1
",3.662,0.604623216074,2.458427968825184
"COC[C@@H](O)C[NH+]1CCC(NC(=O)C(C)(C)c2ccc(F)cc2)CC1
",0.2741,0.6752628749959999,3.984093437530784
"CC[NH+](Cc1cccc(OC)c1O)C[C@H](O)c1ccc(C)cc1
",1.84762,0.735411517966,3.7742579045087497
"O=C(Nc1ccc(F)cc1Cl)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
",4.7472,0.637029244709,2.510558045838792
"Cc1ccc([N+](=O)[O-])c(C)c1[N-]S(=O)(=O)/C=C/c1ccccc1
",4.2175400000000005,0.58145519311,3.110504608138669
"C[C@H](O)c1cn(CC2CC[NH+](Cc3ccco3)CC2)nn1
",0.4195,0.855474497882,4.374081369787847
"Cc1noc(C)c1C(=O)N1CCC2(CCC(=O)N(CCCn3cc[nH+]c3)C2)CC1
",1.84214,0.7715550259899999,3.992586157408146
"CCOc1ccccc1CCC(=O)NCC(C)C
",2.7901,0.801725835844,1.7181286567611451
"C[C@H](O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1
",0.8624,0.554438611289,4.36163602470266
"CCOC(=O)/C(C#N)=C(\C)N(C)/N=C/c1ccccc1
",2.31298,0.271278958301,2.77803411706976
"CCc1nc2c(N3CC[C@H](n4nc(C)cc4C)C3)ncnc2o1
",2.4449400000000003,0.7391620888220001,3.3813868998372483
"Cc1cc(Br)ccc1NC(=O)N[C@@H]1CCOC1
",2.66792,0.878407564796,2.503518691221453
"COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=S)NCc1ccccc1
",4.2036,0.420539049415,2.1932620704128283
"C[C@@H]1CCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C[C@@H]1O
",0.6421,0.8590143147310001,3.2250329045087502
"O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cs1
",2.1873,0.677948443014,2.8725035229927163
"COc1ccc([C@@H]2CN(C(=O)Nc3ccc(C)cc3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",2.68062,0.8402601202140001,4.814779613850903
"CC1(C)CCCC[C@@H]1NC(=O)c1ccc2cc[nH]c2c1
",3.8665,0.827226086348,2.8672674493067483
"CCC[NH+]1CCC(Nc2cc(-c3ccccc3)nc3ncnn23)CC1
",1.6605,0.7495348205060001,3.5423248328502384
"O=C(Nc1nc(-c2cccnc2)cs1)N1CCC[C@H]1C1CCCCC1
",4.7817,0.822766431215,2.758273641815336
"Cn1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(-c2cccs2)n1
",1.5288,0.805794120907,2.323744305033287
"Cc1ccc(F)c(NC(=O)N(C)Cc2ccc(F)c(F)c2)c1
",4.076219999999998,0.876618851952,1.9462318187252183
"O=C([O-])c1nnn(-c2cccc(C(F)(F)F)c2)c1[C@@H]1COc2ccccc2O1
",2.1621,0.6833159734919999,3.3176066233717005
"CCOCCN(C)C(=O)Nc1ccc2nn(C(C)C)cc2c1
",3.1174,0.823344299943,2.5282557657617897
"O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCC(O)(C(F)(F)F)CC1
",3.6151,0.814329133506,2.478858594036176
"CC(C)(C)[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1
",2.2192,0.686339615195,3.3863847390845963
"CC1(C)CCC[C@@H]1NC(=O)N1CCC(NC(=O)CC2CCCC2)CC1
",3.4356,0.7996152562309999,2.9855688249724914
"Cc1ccc(N2CCCC[C@H]2C)c(N)c1
",2.95602,0.7058509024590001,2.465854871041957
"C#CC(CC)(CC)[NH2+]/C=C(/[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1
",2.0538,0.431186885966,3.892494880161729
"CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl
",5.0418,0.5902550821589999,3.1629308442229505
"Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OCc3ccccc3)OC[C@@H](O)[C@H]2O)cc1
",1.36382,0.72117550302,3.389969247193965
"COC(=O)c1c(C)[nH]c(C(=O)NC2=NCCS2)c1C
",1.25074,0.8085560619419999,2.6246379967789544
"[N-]=[N+]=NCCNC(=O)CSc1ccccc1
",2.2052,0.270819088242,2.281190615816559
"CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccncc3)n1C)C2=O
",1.5011,0.550724194418,3.1614015380466896
"NC1=[NH+]C[C@H]([C@@H]2CCOC2)N1
",-2.61,0.410770553262,5.224681688985992
"COC(=O)N1CCC[C@H](NC(=O)N2CCCC(C)(C)CC2)C1
",2.4389,0.808631712148,2.7910428215487397
"CCCCn1ncc(C)c1NC(=O)[C@@H]1CC(C(C)C)=NO1
",2.73102,0.8717988068729999,3.354018309388664
"CCCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1OC
",4.0704,0.7757998336049999,2.6259920102379297
"O=C(Nc1cc(Cl)ccc1N1CCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",4.5914,0.636269414269,2.315498364469516
"Cc1ccsc1/C=C/C(=O)NC[C@H](CC(C)C)C(=O)[O-]
",1.59812,0.7834238465410001,3.4417675842595155
"COc1cc(NC(=O)CNC(=O)c2ccccc2Cl)c(OC)cc1Cl
",3.3791,0.7865292100460001,1.8402639452067435
"Cc1cc(NCCc2c[nH]c3ccccc23)cc(=O)n1C[C@@H]1CCCO1
",3.47162,0.699277790998,2.90304247941136
"COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
",0.5583,0.711634531535,2.3649160207732347
"CCC[NH2+][C@H]1CCOC[C@@H]1SC[C@@H](C)CO
",0.4789,0.702833832781,5.074477694110126
"COc1ccc(NC(=O)[C@H](C)N2CCN(c3[nH+]ccn3C)CC2)c(OC)c1
",1.0056,0.8283726220090001,3.399717291866692
"CC(=O)N/N=C\c1cc(Br)ccc1OCc1ccccc1
",3.4981,0.6499575557739999,1.9452551588937064
"CCSc1nnc(N/N=C/c2cc(Br)ccc2O)[nH]1
",2.8308,0.43887785023,3.0862258666014397
"Cc1oc2ncn3nc([C@@H](NC(=O)c4cscn4)C(C)C)nc3c2c1C
",3.07094,0.585638030645,3.6007907268740618
"Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)s1
",3.34412,0.873159054594,3.1742006951403194
"CCc1sc(C(=O)NNC(=O)CCl)cc1C
",1.6187200000000002,0.6465097534650001,2.4649481175665784
"CCNC(=O)c1cc(C)nc([C@H]2CCC[NH+](C)C2)n1
",-0.07318,0.8264589095649999,4.367750942076851
"FC(F)(F)CO[C@H]1CCC[C@@H]([NH2+]Cc2ccc(Cl)s2)C1
",3.355,0.864424633929,4.3841163788494315
"c1csc(CN[C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)c1
",1.7322,0.8445955191310001,4.522775891100087
"O=C([O-])c1cccn(CC[NH+]2CCCC2)c1=O
",-2.1095,0.690592020131,4.409333889532864
"O=C(C1CCC1)N1CCC2(CC1)Nc1cccnc1-n1cccc12
",2.9156,0.870570679978,3.2400947760082786
"CC[NH2+][C@H](c1ccc(Cl)cc1F)[C@H](C)CC
",3.1496,0.8084099251540001,3.998104201919027
"CO[C@H]1CCCN(C(=O)N[C@@H](C)CCCC(C)C)C1
",3.0216,0.797076802487,2.9580402074558836
"Cc1ccc2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2n1
",2.73442,0.7098152999349999,2.1401747202328916
"CCc1cc2c(=O)[nH]c(-c3cc(F)ccc3Br)nc2s1
",4.1156,0.724993111922,2.5224542569298998
"CS[C@H](CO)[C@@H](C)[NH2+]Cc1ccn(-c2ccccc2)n1
",1.0481,0.812768945792,4.10795332216927
"O=C1CCC[C@H](c2cnc3ccccc3c2)C1
",3.4615,0.727550635791,2.604867806606069
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2cnc3cc(C)ccn23)C1
",1.74242,0.8457771998199999,4.486810357430311
"CC(C)(O)CCS(=O)(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
",1.7587,0.810091401146,2.5496650575916155
"CC(C)[C@H]1CN(C(=O)c2ccn(C)c(=O)c2)c2ccccc2N1
",2.4822,0.92601161365,3.0380570265855003
"CS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1
",2.8179,0.555701892961,2.3481224098961033
"O=C(NCc1cn2ccsc2n1)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
",2.3566,0.518257595341,2.7344379431798083
"CCc1[nH+]ccn1CC1CC[NH+](C/C=C/c2ccccc2)CC1
",1.8729,0.8473692413770001,4.459636379308675
"O=C(CC1=c2ccccc2=[NH+]C1)NCCCOC1CCCCC1
",-0.2032,0.707257987744,3.2661671485394437
"Cc1cccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)NC(C)(C)C)CC2)c1
",0.23042,0.596229244062,3.464857106260334
"C[C@@H]1CCCN(C(=O)CS[C@H]2CC(=O)N(c3ccccc3)C2=O)C1
",2.3102,0.786439249664,2.9572029575837604
"Cc1cccc2nc(C(=O)N3CCC[C@@H](C(=O)[O-])C3)cn12
",0.24482,0.811487102314,3.178637956019064
"Cc1nc(Cc2nnc(SCc3nnnn3-c3c(C)cccc3C)o2)cs1
",3.31016,0.447727435657,2.77988099142382
"COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@@H]2CO)ccc1O
",1.3821,0.746532921393,3.6704870837575547
"CCCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21
",3.2939,0.8156758349269999,2.470972752737431
"Cc1ccc(C(=O)Nc2ccc(-c3cnco3)cc2)c(O)c1
",3.60792,0.7538524520409999,2.0433848956482947
"COc1cc2c(cc1OC)n(CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)n1c(C)cc(=O)nc21
",2.91572,0.6721037847589999,3.7621636915949614
"Cc1nc(NC[C@H]2CCC[NH2+]C2)c(C)c(C)[nH+]1
",0.20626,0.807493064341,5.226007152759914
"CN(C)C(=O)c1ccc(F)c(NC(=O)N[C@H]2CC(=O)N(C)C2)c1
",0.8797,0.879920040115,2.6930200151090737
"CCn1cc([N+](=O)[O-])c(=O)n(CC(=O)C(C)C)c1=O
",0.1632,0.573494521392,2.7399569498039513
"C=C1C[C@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@](C)(O)[C@]3(C)CC[C@H]12
",4.4354,0.642489292947,4.346192004202367
"C=CCN(Cc1cccs1)C(=O)c1cccnc1
",2.9715,0.7649173285680001,2.205891165636885
"Cc1ccc(S(=O)(=O)N[C@@H](CCn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)cc1
",1.85202,0.449271912817,2.8612762233408886
"O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)N1CCO[C@H](c2ccccc2)C1
",2.575,0.907281155516,2.894968049677709
"Cc1nn(C)c(C)c1CC(=O)NCc1cccs1
",1.95734,0.921375969893,2.1424938875303763
"C=CCN1C(=O)c2ccc(OC)cc2N[C@H]1Cl
",2.2713,0.510829647292,3.2067025496502577
"O=C(C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Cl)c(Cl)c1
",1.7958,0.841804765825,4.9244665162156736
"COc1ccc(CCn2cc(C)c(I)n2)cc1
",3.04742,0.7898544524359999,2.315928120302095
"O=C(Cc1ccsc1)NNC(=O)C1=Cc2cc(F)ccc2OC1
",2.0531,0.849457402572,2.581780332414393
"O=S1(=O)CC[C@H](Sc2nc(-c3ccc(Cl)cc3)cs2)C1
",3.7427,0.825157967431,2.9326334412095822
"C[C@H]1C[C@@H](OC[C@@H]2CSc3ccccc32)CC(C)(C)C1
",5.1073,0.734595906285,3.783980236825297
"CCc1oc2ccccc2c1CN(C)C(=O)c1cc(C2CC2)on1
",4.1328,0.6806809831139999,2.59417827910314
"CCc1nn(C)cc1CNC(=O)NCC(=O)NC1CCCCC1
",1.2306,0.744993803929,2.4235326723821182
"CCC[NH+]1CCC(NC(=O)c2ccc(Cl)c3cccnc23)CC1
",2.0753,0.904041964097,3.412436276470337
"O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)[C@H]1COc2ccccc2O1
",2.569,0.725431632464,2.904595541635576
"Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@@H]1COc2ccc(F)cc2C1
",1.92802,0.918744325935,3.455787317213898
"Cc1ccc(-n2[nH]c(C(=O)N(C)C[C@H]3CC[NH+](C)C3)cc2=O)cc1
",0.08062000000000001,0.857204142413,4.26689575828613
"CC(=O)Oc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@@H]32)cc1
",4.3466,0.280329711828,3.4415982092649564
"CC(C)[C@@H]([NH2+]Cc1cc2ccccc2[nH]c1=O)c1ccccn1
",2.3838,0.760386568294,3.4909729138232617
"O=C(c1ccccc1Cl)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
",4.0014,0.619661463178,2.1059528438079624
"CCCCn1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cn1
",4.521,0.519525113382,3.8891580240174095
"CC(C)C[C@@H](NC(=O)c1ccnn1C)C(=O)Nc1nccs1
",1.6598,0.8536421793089999,2.8491535403381447
"CO[C@@H](CNC(=O)N1C[C@H]2CCCC[C@H]2C1)c1ccccc1
",3.2057,0.913718323553,3.160002816333166
"Cc1cc(C(=O)N2CCCCCCC2)sc1Br
",4.22532,0.728909746358,2.1763473510713265
"Cc1ccc(C[NH+](C)CC(=O)NCCC#N)c(C)c1
",0.34802,0.7414282326999999,3.7938860381125146
"O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
",3.3374,0.622873568458,2.188789682605565
"CC(C)Cn1cc(NCC(C)(C)CCC#N)cn1
",3.2809800000000005,0.7916909152030001,2.8758509047988223
"Cc1cc(O[C@H](C)C(=O)NCC2(c3ccncc3)CC2)ccc1Cl
",3.65872,0.8464592130769999,2.7773861619357842
"Cc1occc1-c1nnc(S[C@H](C)C(=O)NCC2CCCCC2)o1
",3.81512,0.774092395713,2.9131726642070355
"CO/C(=N/C(=O)c1cccs1)NCCCN1CCOCC1
",1.2026,0.50901312677,2.7135931790702528
"CC(C)Oc1cccc([C@H](C)[C@@H](C)[NH3+])c1
",2.2077,0.8111871559489999,3.418062548415758
"C=CCn1c(SCC#N)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
",4.4699800000000005,0.428611724301,3.2580674942958416
"CC(C)[C@H](OC(=O)[C@@H](C)S(C)(=O)=O)c1ccc(F)c(F)c1
",2.6382,0.7799771587279999,3.26525510132606
"COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1
",3.2725,0.455391857207,1.988383335617508
"C[C@H]1CN(C(=O)[C@@H]2CCO[C@@H]2C)c2cc(Cl)ccc2O1
",2.8789,0.7932561137080001,3.623810948219164
"CCCNc1nc(CCC(F)(F)F)[nH+]c(C)c1C(C)C
",3.64432,0.845527774769,3.6836162308050806
"CCOc1ccccc1NC(=O)CSc1ncnc2c1[nH]c1ccc(Br)cc12
",5.0031,0.30155095848700003,2.343792160047279
"COc1cc(/C=N/NC(=O)[C@@H]2C=C(C)N=N2)ccc1OC(C)=O
",1.8088,0.389843157221,3.3933363535085777
"O=C(c1cccc(-n2ccnc2)c1)N1CCC(OC2CCCC2)CC1
",3.4361,0.839345420869,2.355045207070612
"CC(C)(C)[C@@H]1CCc2sc(C(=O)N[N-]S(=O)(=O)c3cccc4nsnc34)cc2C1
",4.3112,0.573122808802,3.905446624919216
"CC(=O)Nc1nc2ccc(CC(=O)NC(C)(C)C)cc2s1
",2.7119,0.91135698127,2.1460832965455285
"COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
",2.5218,0.822254279108,1.7822782585354735
"Cc1ocnc1CNC(=O)NCCc1ccccn1
",1.41992,0.8604538751890001,2.5339429295385028
"CCC(CC)[NH+](CC(C)C)C[C@H]1COCCN1
",0.7043,0.700377799568,4.9258848821561605
"Cc1ccc(C(=O)N2CCC[C@H]2C2CC[NH2+]CC2)c(F)c1
",1.71212,0.8916716431589999,3.6318136144284505
"COC[C@H](C)NC(=O)CNC(=O)c1ccc(Cl)cc1
",1.2209,0.8352697755840001,2.1772676949172483
"CC[C@H](NC(=O)c1ccn(-c2cccc(Cl)c2)n1)C(=O)OC
",2.2071,0.859285035306,2.6016024684592054
"CCCCN(CCCO)C(=O)Nc1ccccn1
",2.0980000000000003,0.782762497623,2.1252407653584307
"O=C(COc1ccc(Br)cc1)N1CCC[C@@H](O)C1
",1.8112,0.932064848801,2.3172334290379712
"Cc1cc(C(=O)N[C@@H]2CCCc3c2cnn3C)c(N)c([N+](=O)[O-])c1
",2.02632,0.509982474478,3.0743379728114735
"Cc1ccccc1-c1onc(C)c1C(=O)NCCC1(C)OCCO1
",2.84134,0.905894618902,2.7026669668859444
"CC[C@H](C(=O)NNC(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
",3.7549,0.795287429092,2.7442106001841022
"COCCN(Cc1ccccc1Cl)c1ncnc2oc(C)nc12
",3.2326200000000003,0.6793557666110001,2.6631978149318747
"Cn1c(CCCNC(=O)c2cc3ccoc3cn2)nc2ccccc21
",3.0771,0.562465126691,2.4106025533526183
"O=C(Nc1nnc(-c2ccccc2Cl)s1)[C@H]1C[C@H]2CC[C@@H]1O2
",3.3645,0.915957045156,4.123047390175777
"O=C([O-])[C@@H]1CCCCCN1c1nc(Br)cs1
",1.4045,0.837338079102,3.5631407770369217
"Cc1c(O)ccc2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)oc12
",3.68922,0.664058531573,2.608734104848276
"CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1
",2.2084,0.795329077633,2.7215449429108207
"C[NH+](C)[C@@H]1CC[C@H]([NH2+][C@@H]2CCc3cc4c(cc32)OCCO4)C1
",0.0741,0.8524557851019999,5.216831662487013
"CC(=N/NC(=O)c1ccc(C)cc1)/C(C)=N/O
",1.95082,0.478110283823,2.2899294580947385
"CCc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2N=CSC2=NC1=O
",3.59709,0.8257502282350001,3.2493829198170907
"O=C(Nc1ccccc1S(=O)(=O)C(F)F)c1ccccn1
",2.3302,0.941003096097,2.079817890989199
"CSc1ccc([C@H](c2c([O-])cc(C)n(Cc3ccco3)c2=O)[NH+]2CCC(C)CC2)cc1
",2.99772,0.595069064809,4.266904152144134
"O=C(NCCCNC(=O)C1CCC1)C(=O)Nc1cccnc1Cl
",1.0961,0.415923033834,2.1152450614353717
"OCc1ccc(OCc2ccccc2OC(F)F)cc1
",3.3593,0.864830042758,1.8284437306141117
"CC[NH+]1CCCC[C@@H]1CNC(=O)Cn1ncc2ccccc21
",0.6098,0.8659061583130001,4.111400623337058
"CCc1nc(COC(=O)C2CCN(C(C)=O)CC2)cs1
",2.0072,0.801509610018,2.250659201984844
"C[C@@H](Oc1cccc(/C=C2\SC(N3CCCCC3)=NC2=O)c1)C(=O)[O-]
",1.66,0.766966774352,3.157797427356022
"Cc1cc(N2CC[C@H](CC(=O)[O-])C2)ncc1[N+](=O)[O-]
",0.26452,0.58477479291,3.3747869256864784
"O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
",2.3126,0.555794691507,2.3157943952740503
"C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(Cl)ccc1Cl
",4.989,0.613091704456,2.440971364603252
"C/C(=N\NC(=O)[C@@H](C)Oc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
",4.0557,0.383635180307,2.5598889992236966
"CC(C)[C@](C)(CNC(=O)OC(C)(C)C)NC(=O)c1cncc(Br)c1
",3.5133,0.7747447824420001,3.113845765019267
"COc1ccc(CCNC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1
",3.5262,0.621737122441,2.3905421651408587
"[NH3+][C@H]1CCc2cc(Cl)ccc2[C@H]1O
",0.9301,0.649930328841,3.8111884103898976
"CC(C)Oc1ccccc1[C@H]1CC(=O)NC2=NC(SCc3ccccc3Cl)=NC(=O)[C@@H]21
",4.575,0.683837854937,3.756167224123329
"Cc1cc(C)n(-c2ccc(NCc3noc(-c4ccccc4)n3)cc2F)n1
",4.2903400000000005,0.5492441018850001,2.2941366127255947
"Cc1cnc(C(=O)N2CC[C@H](c3cc4nccnc4[nH]3)C2)cn1
",1.68602,0.7843100217710001,3.203074990850713
"CCOC(=O)[C@H](C)N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S
",3.6019,0.428135729741,2.764957197336884
"CC[C@](C)([C@H](N)c1ccc(OC(C)C)cc1)[NH+]1CCCC1
",2.321,0.845362163609,4.321553951900774
"C[C@@H](SCc1nc(C2CC2)no1)C(=O)Nc1cc(F)ccc1F
",3.4856,0.853166053125,2.8303971708162714
"CCC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CCOC
",-0.7149,0.654435014504,4.988673709155974
"Cc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",1.22404,0.8890593829510001,4.757991961220803
"CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH+]1CCC(Cc3ccccc3)CC1)C2
",2.1604,0.734904178152,3.885815488244521
"Cc1cc2c(N3CC[C@H]4[C@H](CCC[NH+]4C4CC4)C3)ncnc2s1
",2.03572,0.919621007561,4.702008142137465
"Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(c3cnccn3)C2)cc1
",3.55912,0.7824714464839999,2.860213231355747
"CC(C)[C@H](CO)NS(=O)(=O)CC#N
",-0.55372,0.65664224931,3.39898757617294
"C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1
",2.93158,0.74708190591,3.0736428165335106
"O=C1N[C@@H](c2cccc(F)c2)[C@H]2C1=NN=C2c1cccs1
",2.5332,0.908472448816,3.649459178669483
"Cc1ccsc1CNC(=O)C(=O)Nc1ccccc1-n1cccn1
",2.49712,0.715812137419,2.327511064859582
"O=C(C[NH+]1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)N1CCCCC1
",1.2982,0.8384790510500001,3.1896412465533066
"CCSCCN1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
",3.6055,0.7517099050380001,2.8903597067515694
"CN1C[C@H](C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)CC1=O
",1.6612,0.903843302291,2.878056615173086
"Cc1ccc(-n2nnc(C(=O)NCc3ccccn3)c2CSc2ncccn2)cc1Cl
",3.63642,0.329211041908,2.565776011294705
"CC[NH+]1CCC[C@@H]1CNC(=O)Cc1c[nH]c2ccccc12
",0.8938,0.7626089348489999,4.0716306793
"c1ccc2c(c1)SC[C@@H]2CNc1ccc2c(c1)OCO2
",3.7167,0.904585685794,2.8819050201569496
"COC(=O)c1sc(NC(=O)Cc2ccc(C)cc2)nc1C1CC1
",3.29672,0.839456742747,2.176821503743064
"Cc1cc([C@@H](C)NC(=O)NNC(=O)c2sccc2C)c(C)o1
",2.97156,0.752594698947,2.9377641204138083
"COc1ccccc1N1C(N)=[NH+]C[C@@]1(C)c1ccccn1
",0.2209,0.866488412287,3.6576159221207596
"CC1(C)CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CCC2
",3.2075,0.8442332197110001,3.744845720737581
"O=C(CN1C(=O)/C(=C\c2cccc(Cl)c2)Oc2ccccc21)NCCc1ccccc1
",4.4654,0.559351442907,2.219908318987013
"N#CCN(C(=O)c1cccc(F)c1Cl)C1CCCC1
",3.3874800000000005,0.781167428944,2.402994081405504
"O=S(=O)(c1ccc(S(=O)(=O)N2CC[NH+](C3CCCC3)CC2)cc1)N1CCOCC1
",-0.4607,0.6896926524160001,3.2798430494174258
"CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1
",3.7081,0.8024899236030001,3.644028543245016
"Cc1cc(NC(=O)N2CCN(Cc3ccc4nccnc4c3)CC2)ccc1Br
",4.05042,0.643504634355,2.197711818166935
"CC(=O)c1ccc(OCC(=O)N2CCCc3cc(Cl)cc(C)c32)cc1
",4.209219999999998,0.739366285035,2.1698514559568634
"Cc1ccc([C@H](CNS(=O)(=O)CC2CCC2)N2CCOCC2)cc1
",2.08782,0.8197006993520001,2.7408424359953507
"CN(CCOCC1CC1)C(=O)c1ccc(CCl)cc1
",2.924,0.563079596998,2.1218596837277097
"C[C@@H](Cc1cccs1)N(C)c1ccc(N)cc1C#N
",3.26938,0.853860990377,3.042012101526605
"O=C(Cc1ccccc1F)N1CCN(Cc2cccc(-n3cccn3)c2)CC1
",2.8983,0.6799436707240001,2.1242820287151947
"C[C@H](CO)NC(=O)Nc1ccccc1N1CCCCCC1
",2.5693,0.79681531882,2.3668059221207582
"COc1cccc(C(=O)/C(C#N)=C/c2ncc(-c3ccccc3)s2)c1
",4.60858,0.367421589022,2.454322390022796
"C[C@H]1C[C@H]1C[NH+](C)C[C@@H](C)CS
",0.723,0.5963178488759999,5.663505984285005
"Cc1noc(C)c1C[C@@H](C)C(=O)N1CCCC2(CCCCCC2)C1
",4.43304,0.786850312462,3.5247391720730787
"CC(C)OC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1
",-0.8167,0.792173601864,3.3471984641480184
"COc1ccc(CO/N=C(/N)Cc2nc(C)cs2)c(Cl)c1
",3.14502,0.49612724247,2.55413957871118
"CC[C@H](C(=O)NCCn1nc(-n2nc(C)cc2C)ccc1=O)c1ccccc1
",2.35584,0.683820782254,2.834516068357095
"O=C(COc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
",3.8694,0.511777972776,2.2531089348387496
"CC(C)Cc1ncc(CN2CC(=O)N[C@H]3CCCC[C@@H]32)s1
",2.5846,0.927416462349,3.5626676654286253
"CCOC(=O)c1ccccc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
",3.1749,0.5730425076569999,2.481462881626408
"CCC[C@@H]1[C@H](C)CCCN1C(=O)Nc1cc(Br)cn(C)c1=O
",3.5803,0.862612015755,3.38876970987552
"COc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(C(C)C)C3)CC2)cc1
",1.5963,0.808386224603,2.5172893570110495
"O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccccc1Sc1ccccc1
",4.9617,0.441406230351,2.128493337810818
"C[C@H]1CCC[C@@]([NH3+])(c2nc(-c3cc(F)cc(Br)c3)no2)C1
",3.2855,0.8837790329620001,3.9888605337467467
"CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2I)C1=O
",2.8578,0.429086905002,3.0491652526907123
"CC[C@@](C)([NH3+])C(=O)N(C)Cc1ccc(OC(F)F)cc1
",1.6569999999999998,0.8719504727420001,3.2478853394602885
"C[NH+]1CCN(C2CC[NH+](Cc3ccccc3Br)CC2)CC1
",-0.1733,0.7930044175669999,4.627397214379206
"COc1ccccc1CN1C[C@@H](C[NH+](C)C)[C@@H](CO)C1
",-0.12,0.786050610329,3.794124345882399
"CCN(CC(=O)NC(C)(C)C)c1snc(Cl)c1C#N
",2.40918,0.927034073338,3.109294174293748
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)N1CCC[C@H](C(=O)NC)C1
",2.48372,0.869832522429,2.8389770441644298
"Cc1cc(I)cnc1NC(=O)c1ccoc1
",2.83992,0.85668434253,2.508711552271409
"CCCc1noc(CS(=O)(=O)c2ccc(C)c(C)c2)n1
",2.6128400000000003,0.844665705036,2.2791269842026267
"CN(C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1
",0.5438,0.571737203825,2.5679280577829133
"CC/[NH+]=C(/NCc1[nH+]ccn1C)N1CC[C@@H](O)C1
",-2.5481,0.433187234585,5.245502207318513
"CCn1nc(C)c(CCNc2ncnc3c2CCN(C(=O)C2CC2)C3)c1C
",2.25914,0.848206561513,2.68025875536029
"Cc1ccc(-c2ccc(-c3ccn[nH]3)cc2)c(N)[nH+]1
",2.44842,0.73387001355,3.182959992475566
"Cc1ccc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2C)c(Br)c1
",3.3245400000000003,0.662217980893,2.0279448740790453
"CC(=O)N1CCC(NC(=O)CN2CCN(CC3CC3)c3ccccc32)CC1
",1.8501,0.865162268041,2.379621466333525
"CCN(Cc1cccc(F)c1)C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
",2.4925,0.479813310051,2.273448964781005
"CN(CCC#N)C(=S)NC1CCCCC1
",2.03908,0.7496042054080001,2.429688063858862
"CC(C)N(CC1CC[NH2+]CC1)S(=O)(=O)[C@H](C)C(=O)[O-]
",-1.8616,0.659424608887,4.832040937520799
"C[C@@H]([NH3+])c1ccc(S(=O)(=O)N(C)CC(C)(C)O)cc1
",0.3809,0.838832288391,3.373298953219386
"C[C@@H](NC[C@@H]1CC[NH2+]C1)c1ccccn1
",0.3155,0.761681585823,4.296258002961212
"CC(C)(C)OC(=O)N1CCN(CC(=O)NCC#N)CC1
",0.17887999999999998,0.765190461932,2.151174769750412
"CC(=O)c1ccc(N2CCN(CC3=NC(=O)C4=C(c5ccc(C)cc5)[C@H](C)SC4=N3)CC2)cc1
",4.24592,0.584537352282,3.4147495083066897
"C=C(C)COc1ccccc1C(=O)N1CC[NH2+][C@H](CC)C1
",1.4393,0.842294172836,3.690525570099898
"Cc1ccc(Cl)cc1NC(=O)Cn1cccc1-c1nnc(C2CC2)o1
",4.01602,0.722326291164,2.3709940314095785
"Cc1nc2c(cc(OCC(=O)N3CCCCCC3)c3ccsc32)s1
",4.60082,0.655064519711,2.464876320473534
"C[C@@H](NC(=O)c1cscn1)C(=O)N1Cc2ccccc2OC[C@H]1C[NH+](C)C
",0.1957,0.785128715519,4.06208697039723
"Cc1c(NC(=O)Nc2ccccc2C(F)(F)F)sc2nc3n(c(=O)c12)CC[C@H](C)CC3
",5.4016199999999985,0.5314124996490001,3.138035754843761
"CC1(C)CC(NC(=O)N[C@@H](CO)c2ccco2)CC(C)(C)[NH2+]1
",0.8952,0.67575224994,4.0426918127215
"CC[C@H](C)Nc1nc2sc3c(c2c(=O)n1C)CCCC3
",3.0842,0.933482934232,2.9763455146624462
"COCCN(C)c1ccc(NCc2ccsc2)[nH+]c1
",2.2569,0.8459390093320001,3.5382246078601813
"CN(C)c1ccc(NC(=O)NNC(=O)c2ccc3ccccc3n2)cc1
",2.7673,0.631172424047,2.046110986345157
"O=c1[nH]c2ccccc2nc1CN1CCOCC1
",0.7553,0.8623774006720001,2.0644833505202183
"O=C(NCCc1nnc2n1CCCCC2)[C@H]1C[C@@H]1c1ccc(F)cc1
",2.6060000000000003,0.905964691396,3.0462102759043947
"CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)cc1
",2.7348,0.526619967811,1.9630116100457824
"O[C@H]1CCCC[C@@H]1[NH+]1CCC(N[C@H](c2cccs2)C2CC2)CC1
",2.1396,0.7738326606389999,4.708567499198315
"CC(C)Sc1ccc([C@@H](C)[NH2+][C@@H](CO)c2cc(F)c(F)c(F)c2)cc1
",3.9624,0.552060337662,3.9946962766482113
"O=C1NC[C@]2(CCCN(C(=O)CCc3cccnc3)CC2)O1
",1.5053,0.927259101462,3.436335268256244
"CC1(C)CC(N(Cc2ccccn2)Cc2ccc(Br)o2)CC(C)(C)[NH2+]1
",3.7223,0.798646684832,3.4602081592535656
"COc1ccc(-n2cc(CN3CCNC(=O)C3)c(-c3cccc(F)c3)n2)cc1
",2.6188,0.737070469137,2.2983494250045435
"CCOC(=O)[C@H]1CSCCN1CN1C(=O)c2cccc3cccc1c23
",2.738,0.784619500508,2.9712793070960015
"CCOC(=O)C1CCC([NH+]2CCN(CCc3ccccc3)CC2)CC1
",1.5515,0.801936368185,3.2449186755865465
"COC(=O)C1(N(C)C(=O)[C@H]2C[C@H]2C)CCCCC1
",1.9767,0.72634003125,3.5154900479114484
"COC(=O)C[C@H]1CCCCN1C(=O)c1nc2nccc(C)n2n1
",0.99052,0.795445480879,3.0121529030647904
"CCc1ccc(-c2ccc(C(=O)NCc3nnc4n3CCC4)o2)cc1
",2.9767,0.769604973961,2.2913226798015103
"Cc1nc(COC(=O)c2cc(C(C)C)nn2C)sc1C
",2.97384,0.805233163206,2.6587722056478484
"O=C(CCNC(=O)c1ccn2ccsc12)Nc1cccnc1
",2.1544,0.7601109986069999,2.5423077321867567
"COc1ccc(-c2ccnc3nc(CCc4ccc(OC)c(OC)c4)nn23)c(F)c1
",3.7414,0.450594963325,2.4263817250458843
"O=C(CCc1ccco1)Oc1cccc(NC(=O)c2ccccc2)c1
",4.0701,0.524397708676,1.8605878009817007
"CCCNC(=O)C[NH2+][C@@H]1CCCS[C@@H]1C
",0.3601,0.73351870248,4.610710900064109
"O=C(Nc1cccc(Cl)c1)Nc1cccc(C(=O)NCc2ccco2)c1
",4.507,0.591437558154,1.8593359510021208
"CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c1
",3.25852,0.463653168616,2.4017169651305625
"O=C(CSCc1ccc(Cl)cc1)N1CCOC[C@H]1C1CC1
",3.2106,0.819620532937,2.7714989990438355
"COc1ccc([C@H](C)OC(=O)[C@@H]2CCN(C(C)=O)C2)cc1F
",2.3069,0.802209766335,2.8800389406447517
"O=C(NC1=CN=NC1)Nc1ccc(OCC(F)(F)F)cc1
",3.0564,0.885974058289,2.832114024604269
"COC(=O)CCC[NH2+][C@H]1CCS(=O)(=O)C1
",-1.3099,0.501535009193,4.262988910173557
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@@H](C)COc1ccc(F)cc1
",3.25824,0.8355251237260001,3.0577062895459135
"CC[C@@H](C)[NH2+][C@@H](C)C(=O)OC(C)(C)C
",1.0785,0.7024238922939999,4.289836608710572
"O=C(NCc1cccc2cccnc12)Nc1ccc(F)c(F)c1
",3.8347,0.747674660477,1.935670542204603
"COCCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1
",4.14572,0.341533497729,2.4239519426861134
"C[C@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
",5.0448,0.54363243986,2.4722006206756024
"Cc1nn2c(=O)/c(=C/c3ccccc3F)sc2nc1=O
",0.50642,0.667582996263,2.4107924437430857
"O=C(OCc1nc(-c2ccccc2)no1)c1cc(-c2ccccc2)[nH]n1
",3.4837,0.543771744295,2.1747122067463778
"O=C(NC(=O)c1c(Cl)cccc1Cl)O/N=C1/CCCc2occc21
",4.1934,0.612344971295,2.8115934374741807
"Cc1cccc2[nH]cc(CCNC(=O)N[C@@H]3CC(=O)N(C(C)(C)C)C3)c12
",2.71742,0.7838883384630001,3.0885229449984037
"C[C@@H]1CN(C[C@@H]2CCC[NH+]2CCCSc2ccccc2Cl)C[C@@H](C)O1
",2.9787,0.570188706201,4.643519319103438
"CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C(F)F)s1
",4.1756,0.7020427681170001,2.813536516426975
"NC(=O)C[C@@H]1CCCN(c2nc(-c3cccs3)nc3ccccc23)C1
",3.4501,0.763930762699,2.7559368149990564
"O=C([O-])CSCC(=O)N1CCN(c2ccc(F)cc2)CC1
",-0.0426,0.7858564495899999,2.388222759936733
"COc1ccc(C[C@H](O)[C@H]2CCc3cccnc32)cc1
",2.7236,0.92314918961,2.9405110074966467
"C[C@]1(c2nccc(NN)n2)CCCO1
",0.7878,0.546359976355,3.692921733534575
"Cc1ccc2[nH+]c(CN3CCC[C@@H](c4[nH+]ccn4CC4CCC4)C3)cn2c1
",2.85712,0.68028546349,4.708417932465268
"COC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C
",3.21124,0.50967064209,2.206698690131139
"Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2C[C@H](O)COc1ccc(Cl)cc1
",2.2612,0.512652070636,2.9634539773189577
"CC(C)[NH+](CCNC(=O)N1CCN(C(=O)c2ccncc2)CC1)C1CC1
",0.0047,0.772099626347,3.5960394096980868
"COc1ccccc1NC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C2=O)CC1
",3.93772,0.7670268726489999,2.218174576549673
"COC(=O)c1cccc2c1N[C@H](c1ccc(OC)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
",4.2165,0.354931589824,3.4731387108441263
"Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccccc3)CC2)cc1C
",0.35974,0.5485448779819999,3.66326928755484
"C[C@H](CC#N)Sc1ccccc1NC(=O)CCc1c(F)cccc1F
",4.93038,0.681969757615,2.791644636766332
"CN(Cc1ccnn1C)C(=O)c1c(C(=O)[O-])cnn1C
",-1.2107,0.735889474929,3.101331180006822
"C[C@H](CCCO)NC(=O)N(Cc1ccccc1)C1CC1
",2.5216,0.802567859406,2.4936834267503567
"CC(C)[C@H](C(=O)N(C)C[C@H]1CCC[NH+]1C)/C(N)=N/O
",-0.8595,0.275794815195,5.103899085363234
"CCC1CCC(C#N)([C@H](O)C[C@H](C)c2ccccc2)CC1
",4.65128,0.8174313336839999,3.5423502338771264
"O=C(c1ccc2ccccc2n1)N1CCCn2cncc2C1
",2.4774,0.691545754165,2.43199625659504
"C[C@@H]([NH2+]CC/N=C(\O)c1ncccc1O)c1ccc(F)cc1
",1.5555,0.4340646081600001,3.8053668747562392
"O=C([O-])c1cnccc1C(=O)Nc1ccc(Cl)c(Cl)c1
",2.0042,0.944581925878,2.354460131055772
"CCOc1cccc(CNC(=O)c2ccc[nH]c2=O)c1
",1.7036,0.876851445886,1.8906882650270658
"Cc1csc([C@@H](C)NC(=O)N(C)Cc2nc3ccccc3s2)n1
",3.96382,0.750860454885,2.8676224888636064
"COc1nn(C)cc1C(=O)NC[C@](O)(c1ccccc1)C1CC1
",1.4563,0.854385218484,3.000220247739346
"O=C(Cc1csc2ccccc12)[C@H]1CSCCO1
",3.1449,0.850771911197,3.2592285114250608
"COC(=O)N1CCC[C@@H](C(=O)O[C@@H](C)c2ccccc2N(C)C)C1
",2.8352,0.7870595219769999,3.0860783175179436
"CN(C)C(=O)C1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1
",1.4115,0.864506993807,2.120411071262144
"CCCC[C@@H](C(=O)OC)N1CCN(c2cc(Cl)ncn2)CC1
",1.9838,0.591435132634,2.869806825128448
"CCNc1ccnc(N2CCC([C@@H](O)c3ccccn3)CC2)n1
",2.2534,0.8837577638899999,2.9619659208162705
"O=C(NCc1nc2ccccc2[nH]1)[C@H]1NC(c2cccs2)=NO1
",1.5483,0.684124237113,3.385715242083238
"CCNC(=O)[C@H]1CCC[NH+](Cc2ccc(-c3ccccc3C#N)cc2)C1
",2.15628,0.8728701594059999,3.8571290729216545
"CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccccc1Cl
",4.5927,0.6312157401190001,2.393963318085012
"CN(Cc1cnn(C)c1)C(=O)c1cnc(Cc2ccccc2)s1
",2.7396,0.7205214318500001,2.379506905840966
"CC(=O)Nc1ccc(C(F)(F)F)cc1NCc1ncc(C(C)C)o1
",4.3873,0.8104943440090001,2.537305703398303
"COCC[NH2+]CC/C=C(/C)c1cccc(Cl)c1
",2.3432,0.743812927901,3.4468819664559405
"Cc1cc(Br)ccc1SCC(=O)N(C)CC(C)(C)O
",3.07892,0.8232477064489999,2.4974049435245167
"Cc1cc(C[NH+]2CC[C@](O)(C(F)(F)F)C2)c(C)n1CC(C)C
",1.84294,0.877144642174,4.684145359742893
"Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(OC(F)F)cc2)s1
",3.56722,0.791402989553,2.6105321027593313
"CC(=O)N1CCC(CCC(=O)N[C@@H](c2ccccc2)C(C)C)CC1
",3.5386,0.846751882412,2.476242648732569
"CCCCN1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C
",5.0325,0.6855188021680001,3.1677442700152545
"[NH3+]C[C@H](Sc1cc2ccccc2[nH]1)c1ccccn1
",2.6382,0.713625173475,3.6025432232350845
"O=C(CCn1cncn1)NCc1ccc2c(c1)CCC2
",1.4733,0.903627085679,2.174993239980747
"COc1cc(C[NH2+][C@H](CO)c2ccc(Cl)cc2)cc2c1OCO2
",1.8743,0.850426842896,3.574263822914172
"COC[C@@H](C)CC(=O)NCC(=O)C(C)C
",1.0003,0.698732828746,2.8567355980072997
"NC(=O)NC(=O)CNc1ccccc1-c1cc(F)c(F)c(F)c1
",2.3777,0.7558594452680001,2.2045727400068014
"CCCn1cc[nH+]c1[C@H](O)c1c(F)cc(Br)cc1F
",2.8346,0.912450582976,4.14355467716577
"CCOc1cc(C)ccc1NC(=O)COc1ccc(N2CCCC2=O)cc1
",3.5380199999999995,0.792610142294,1.9644328549449133
"CC[C@H](CSC)NC(=O)Nn1cnc2ccccc21
",2.431,0.8827122250499999,3.1325007323925935
"Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2[C@@H](C#N)c2ccccc2)c(C)c1
",2.59662,0.870215085977,4.173358084524832
"COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(C)o2)ccc1C
",2.50374,0.7826287184299999,2.1535792270681267
"CS(=O)(=O)/N=C(\[O-])CCn1ncc(=O)c2ccccc21
",-0.495,0.580434735018,3.0003026485382907
"CC[NH2+][C@H](c1cscc1Br)C1CCOCC1
",2.5616,0.906871942539,4.449070275364681
"CC(C)n1cc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@H]2C)cn1
",0.7473,0.8591779463150001,4.8551178196372495
"Cc1cnn(C[C@@H](C)N[C@H](C(=O)NC(C)C)c2ccccc2)c1
",2.43552,0.824889278432,3.0641427602779823
"CC(C)S(=O)(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1
",0.5184,0.787198073346,2.563357885376924
"CC(C)(C)[C@H]1OCC[C@H]1CNC(=O)c1c[nH]c2nccc(Cl)c12
",3.3973,0.885089967155,3.6727006929702886
"O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccco2)SC1=S
",-0.8706,0.508450018882,3.909267966567653
"CC(C)[C@H](C(=O)N1C[C@H](C)O[C@H](C)C1)N1C(=O)c2ccccc2C1=O
",1.943,0.790656378049,3.2663017219067623
"CCCCNC(=O)C(=O)Nc1cccc(Cl)c1
",2.1948,0.641170566442,1.6874315572906369
"COc1ccc2c(=O)c(Oc3ccc(C(=O)Nc4nccs4)cc3)c(C(F)(F)F)oc2c1
",5.3215,0.41692650134,2.437550973165168
"CCNS(=O)(=O)c1ccc(C)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1
",1.27052,0.643413038694,3.1345367789321075
"C[S@@](=O)c1ccc(C(=O)NCc2[nH+]ccn2CCc2ccccc2)cc1
",2.2123,0.69677385172,3.511498714229173
"COc1cc(NC(=O)N2CC[C@@H](C)[C@@H](O)C2)ccc1Br
",2.6923,0.864259398531,2.917851798429851
"CN(C)C(=O)C1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1
",1.3383,0.8374659643510001,4.576392477750532
"Cc1coc(-c2cccc(NC(=O)C(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)c2)n1
",0.77032,0.717198959842,3.961948908538092
"Cc1cnc2n(c1=O)C[C@H](C(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])CS2
",2.47392,0.497244882541,3.2424874174638942
"Cc1cccc(OCC[NH2+]Cc2nc3ccccc3n2C)c1
",2.02412,0.71078414591,2.8609769629559865
"Cc1cc(=O)c(C(=O)Nc2c(F)cccc2F)nn1-c1ccccc1
",3.0714200000000003,0.786726186547,2.067662884528289
"CS(=O)(=O)[N-]c1cccc(CNC(=O)c2ccc3c(c2)CCC3)c1
",3.0701,0.895338124508,2.8394384600986147
"Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)c(C)c1
",3.50374,0.491395386405,2.3813994352426637
"CCCC(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1
",4.7596,0.646098198604,1.7617962586944316
"C[C@@H]1CCCN(C(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)C1
",3.3609,0.906209463082,2.6900156063829237
"c1ccc(CSc2nnc(SCc3ccccc3)c3[nH]cnc23)cc1
",4.9375,0.470353148565,2.454416159253565
"COc1cccc(NC(=O)COc2csc(C(=O)[O-])c2)c1
",1.1377,0.8753857296950001,2.4427601784504223
"C[C@H]1C(=O)CCN(Cc2cccc(Cl)c2)[C@@H]1C
",3.1394,0.794120717265,2.9467274353476505
"CCCNC(=O)C[C@H](C[NH3+])[NH+]1CC[C@H](C)C[C@@H]1C
",-0.7835,0.600420715295,5.360066515198144
"C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
",3.3592,0.4819706320530001,2.528149536905841
"CC[NH2+][C@@H]1CCC[C@@H]1CC[NH+]1CCCCC1
",0.1973,0.684893340432,5.8710024548783375
"C[C@H]1C[C@@H]1C(=O)Nc1cccc(Cl)c1-n1cncn1
",2.5152,0.935679768138,3.017536718564515
"O=C(NCCC(=O)N1CCCC1)Nc1ccn(Cc2ccccc2)n1
",2.0654,0.847762288626,2.060820256197715
"Cc1nn(C)cc1C[NH+]1CCCN(C(=O)Cc2cccc(F)c2)CC1
",0.72752,0.902898095739,3.8122544154383635
"O=C(NC1CC1)C(=O)N[C@@H](COc1ccccc1F)c1ccccc1
",2.3406,0.792944657388,2.500618012404777
"COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[NH+](Cc2cnn(C)c2C)C3)cc1
",1.01932,0.607666638045,3.899806351776834
"C[C@H]1[NH2+]CCN(C[C@@H]2CSc3ccccc32)C1=O
",0.67,0.86653800375,4.439579470988369
"C[C@H]([NH2+]Cc1cccc(OCC(F)F)n1)c1ccncc1
",1.9451,0.853695063677,3.8705582298130667
"COc1ccc(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)c(F)c1
",4.3969,0.769849615372,2.5473862075484903
"C[C@H](Cc1cccs1)n1c(CCCl)nc2cccnc21
",4.0778,0.640419655035,3.0469666116688856
"CC(C)(C)n1cc(Nc2cncc(C(N)=O)n2)cn1
",1.2706,0.875481871286,2.8029019021044004
"COC(=O)N/N=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1
",1.0,0.676359008309,2.6806230206929254
"Cc1ccc(N2CCCC2=O)c(C(=O)NCC2(O)CCCCC2)c1
",2.54682,0.889528229937,2.3439680981076663
"CN(Cc1cccs1)C(=O)CSc1ccc2ccccc2n1
",4.047,0.638525111767,2.172513741802142
"Cc1ccc(NC(=O)CCOc2ccc(F)cc2Cl)nc1
",3.59012,0.895225606951,1.9395111562861465
"CCN(CC(C)(C)O)C(=O)Nc1ccc(C(=O)[O-])c(O)c1
",0.3804,0.742528551603,2.8777711728797217
"Cc1ncccc1NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C
",2.9222200000000003,0.878125916813,2.390822588196089
"CN1CCO[C@H](C[NH+](C)Cc2cccc(/C(N)=N/O)c2)C1
",-0.8736,0.299027649638,4.244608382508154
"CCC(=O)NC(=S)Nc1ccccc1OC
",1.9182,0.794571391099,1.7759495242993797
"CSc1nc(C2CC2)nc(C)c1C(=O)NC[C@@]1([NH+](C)C)CCC[C@@H](C)C1
",2.20752,0.591096019613,4.336150793398362
"O=C(Cc1ccccc1Br)N[C@@H]1CCc2c(O)cccc21
",3.5009,0.8736409223170001,2.5903566913515292
"CN(CCC#N)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
",2.87676,0.893720920086,2.5149549094502603
"CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1
",2.6964,0.8817769674,1.94928567843721
"Cc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)n1
",4.53912,0.6048256501579999,2.3065040709583453
"CC[C@H](C)NS(=O)(=O)Cc1cccc(NC(=O)C2CCCC2)c1
",3.0332,0.793323785406,2.501795488123962
"CCCCSCC(=O)Nc1ccc(OC)nc1
",2.562,0.7581479926540001,2.0430233126097868
"Cc1cnn(CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
",3.12902,0.7232995418529999,2.387663459569687
"CN1CCO[C@H](C(=O)NC[C@H](O)c2cc(Cl)cc(Cl)c2)C1
",1.4736,0.8847760910019999,3.229612837842418
"CCOc1ccc([C@@H](O)c2sccc2CC)cc1OCC
",4.1896,0.8005833216380001,2.7931375648847747
"CCOc1cc(/C=C(/C#N)c2ccc(F)cn2)cc(Cl)c1O
",4.04258,0.832504837137,2.5341301667706158
"Cc1cc(OCC(=O)Nc2c(C)cccc2C)c2c3c(c(=O)oc2c1)CCCC3
",4.61456,0.630225729943,2.362012576305464
"COc1ccc(C[NH2+][C@H]2CCN(C(=O)C(C)C)C[C@H]2C)cc1F
",1.7907,0.904299296593,3.9000571146735856
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(C)c(C)c2)C1
",3.3548400000000003,0.788145003622,2.6996885014614307
"O=C(Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
",4.5322,0.6267411293140001,1.7482960023238512
"CCc1ccc2c(c1)[C@@H](NC(C)=O)C(=O)N2
",1.3783,0.795851755465,2.7562200777362214
"O=Cc1cccc(Br)c1OCc1ccc(O)cc1
",3.5462,0.857958846195,2.0169556974851286
"COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2nc3ccc(F)cc3s2)cc1
",3.93062,0.402344593141,3.235942627483732
"C[C@@H](C[NH+]1CCCCC1)NC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1
",1.0848,0.733834809602,4.1187604575370385
"CC[C@@H](NC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccncc1
",2.4144,0.7952867878190001,2.722599861928209
"Cc1cccn2c(=O)c(C(=O)NC[C@H](C)CCO)cnc12
",0.75122,0.8648944265809999,2.7973360812719523
"O=C(NC[C@@H](O)c1ccccc1F)N[C@@H]1CC[NH+](C2CCCC2)C1
",0.7581,0.652120222675,4.37162958128024
"C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1
",4.7354,0.483983818947,3.286846021506105
"CCO[C@@H]1C[C@H]([O-])C12CC[NH+](Cc1ccc(OC(C)C)c(OC)c1)CC2
",1.1852,0.800356351036,5.075640388308875
"Cc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)c(F)c1
",4.70512,0.619589939455,2.10661469649034
"Cc1cncc(NC(=O)N2CCC(c3nc(-c4ccccn4)no3)CC2)c1
",3.2465200000000003,0.753828717239,2.450640080630622
"Cc1ccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1S(N)(=O)=O
",3.12142,0.475470910239,2.2933954868191813
"CCC[C@H](C)NC(=O)c1cccs1
",2.6665,0.786565230897,2.324527436312799
"CC(C)CN1C(=O)C2(CCCC2)NC12CC[NH+](Cc1ccccn1)CC2
",1.3572,0.864722741463,4.640282303690885
"C[C@H](C(=O)NCc1cccc(OCC(F)F)n1)c1ccc2c(c1)OCCO2
",2.9166,0.7954508515250001,3.010840820969168
"C[C@H](C[NH2+]C1CC1)OCC(C)(C)[NH+](C)C
",-0.9596,0.592139314679,5.654411337652269
"O=C(COc1ccc(F)cc1F)Nc1cccc(CC[NH+]2CCCC2)c1
",2.2035,0.796370596628,3.0941267202328917
"Cc1cc(Cl)ccc1NC(=O)[C@@H](C)[NH2+][C@H](C)C(C)C
",2.58332,0.855050053216,3.646116834674819
"O=C(N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.404,0.743872380357,6.0237988169684655
"O=C(CC[NH+](CC1CC1)C1CCCCC1)N1CCCCC1
",2.0166,0.799974092914,3.8386982676440873
"Cc1cccc([C@H](C)CNC(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1
",1.49292,0.8477356148190001,3.920118228612699
"O=C(CCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)Nc1ccc(O)cc1
",3.7179,0.36854063315,2.2461111473890507
"C[C@@H](C(=O)N[C@H](C)CN1CCOCC1)n1cncn1
",-0.324,0.819217365616,3.13017324493123
"CCN(CC)c1ccc2cc(-c3nnc(-c4cccnc4)o3)c(=O)oc2c1
",3.7512,0.485246761533,2.4994306955658327
"CC(=O)O[C@H](C(=O)NC1CCCC1)c1ccncc1
",1.7446,0.8455569858840001,2.579110988802851
"Fc1ccc([C@H]2C[NH2+]CC[C@H]2c2cccnc2)cc1
",2.0552,0.880412618683,3.831722054455039
"CCC[C@@H](NC(=O)CSc1nc2ccccc2n(C)c1=O)c1cccs1
",3.7447,0.609212518019,2.8435487765992367
"C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1
",4.8498,0.820153601247,2.2226518127215003
"O=C(/C=C/c1ccccc1Br)Nc1ccnn1C1CCCC1
",4.4126,0.786099341775,2.358437299494449
"Cc1nc(N(C)C[C@@]2(C)CC[NH+](C)C2)c2c(C)nn(C)c2n1
",0.34104,0.908472988706,4.739570479106289
"CC[NH2+]C[C@H]1CCO[C@H]1c1cnn(C)c1C
",0.38942,0.821328653797,4.656039443421712
"CCn1c([C@@H](C)N[C@@H](C)C(=O)N2CCOCC2)nc2ccccc21
",1.9541,0.915374508697,2.965889382923125
"CCC(CC)(CNC(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)C
",1.4196,0.530953874215,3.2671246609677214
"COc1ccc([C@@H]2N=C(c3ccccc3)[C@@H]3[C@@H](c4ccccc4)N23)cc1OC
",4.6308,0.5869811841439999,3.3001939866889973
"CCCn1c(C)cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c1C
",1.56664,0.458923089531,2.53644152959744
"C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(-n2ccnc2)nc1
",2.6733,0.783401365703,2.492589571792159
"CC[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)C1
",3.2291,0.815296650456,3.0239027676303016
"Cn1cc[nH+]c1-c1ccccc1C(=O)NCC[C@H]1CCC[NH+](C)C1
",0.5508,0.843579014226,4.818774608183799
"CCn1cc(NC(=O)C(=O)N[C@@H](c2ncccc2C)C(C)C)ccc1=O
",2.02362,0.805684193274,2.9936749222465067
"N#Cc1c(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)sc2c1CCCCC2
",3.60888,0.633896994947,2.90028702192148
"O=C(N[C@H]1C=CS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
",1.6297,0.849139229099,4.484952232638403
"C[C@H]1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)C[C@H](C)[NH2+]1
",1.7755,0.8330757079889999,5.336858440663113
"CCc1ccc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
",3.43624,0.637613857003,2.0707755258835103
"CC(C)c1nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2[nH]1
",5.1479,0.535213381712,2.265795884659285
"COc1ncnc(N2CCCC[C@H]2CC(=O)[O-])c1[N+](=O)[O-]
",-0.1077,0.5613927236490001,3.4953970892295114
"N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCC2
",4.81507,0.733656625185,2.5534332042983205
"Cc1nc(C)c(C(=O)NCC2(c3cccs3)CCCCC2)s1
",4.45334,0.858353983227,2.5667629176263187
"CC(C)Oc1ccc(Cl)cc1C(=O)N1CC[C@H](C)[C@H](O)C1
",2.9701,0.924309058206,2.8977548314205284
"Cn1nc(CNC(=O)c2cnc3ccccc3n2)cc1-c1ccncc1
",2.3553,0.614680917324,2.370867748572973
"CC(C)(C)OC(=O)N1CCC[C@@]2(CO2)C1
",1.7863,0.580117264138,3.37969310679648
"O=C1NCC(=O)N2CCN(C(=O)c3cnnn3-c3ccccc3)C[C@@H]12
",-0.9499,0.7972615470350001,3.0936658455575383
"C[C@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)C(=O)OC1CCCC1
",3.20748,0.813906272342,2.7103272188931937
"C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
",1.9457,0.890570330447,2.5974583794941903
"O=C(Nc1cccnc1-n1cncn1)NC1(CO)CCCC1
",1.0889,0.7941854493699999,2.6404747994944504
"COc1ccccc1NC(=O)C1(c2ccccc2)CCC1
",3.7556,0.899346445466,1.7986359281244797
"COc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(F)cc2)cc(OC)c1OC
",4.288880000000002,0.397178233942,2.923787777350759
"CC(=O)Nc1nc(C(=O)N2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)cs1
",1.587,0.774841613281,3.666277880954683
"CCCC(=O)Nc1cccc(NC(=O)c2cccc(F)c2Cl)c1C
",4.77842,0.780626755135,1.952795741052956
"CC(C)CC(=O)N1C[C@@H](O)[C@H](C)C1
",0.8717,0.703950122269,3.1030768719283586
"COc1ccc(C(NC(=O)/C=C/C2CC2)c2ccc(OC)cc2)cc1
",3.8756,0.75502336965,2.136153511366242
"[NH2+]=C(Nc1ccc(Cl)c(Br)c1)NC1CC1
",1.3815,0.575080854695,2.9718441882223026
"Cc1ccc(CNC(=O)c2sc(-n3cccc3)nc2C)cc1
",3.48064,0.783985130342,2.1230464341098347
"CC[C@@]1(C(C)C)NC(=O)N(Cc2ccccc2Cl)C1=O
",3.1966,0.8541970583930001,3.0582727124646416
"O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2Cl)CN1c1ccc(F)cc1
",5.3976,0.429886181755,2.6014641063100683
"CCc1nc([C@H]2C[NH+](C)C[C@@H]2C(=O)N2CCNC(=O)C2)c(C)[nH]1
",-1.53298,0.669289882222,4.769423799427934
"C[C@@H](C(=O)N1CCCC1)N(c1ccccc1)S(C)(=O)=O
",1.4635,0.853468217836,2.497361243933176
"C[C@H](C1CC1)[NH+](C)CC(=O)NCCc1c(F)cccc1F
",0.9367,0.782790074913,3.923220418465063
"COc1ccc(CNC(=S)N(C)c2ccc(O)cc2)cc1
",2.9117,0.843117299648,1.9977612214751943
"CC1CCN(c2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)CC1
",4.1059,0.7949605607019999,2.595471797155969
"CS(=O)(=O)Cc1ccc(NC(=O)NNc2ccc(F)cc2)cc1F
",2.658,0.71714597218,2.1865817550389703
"O=C1N=C(c2ccccc2O)N=C2c3ccccc3O[C@@H]12
",1.9293,0.871044591593,3.2002498439366476
"CCCNC(=O)c1cnn2c1N[C@H](c1cccc(OC)c1)C[C@H]2C(F)(F)F
",3.6918,0.804874045574,3.583418776065246
"CCC(O)(CC)C(=O)NN(C(=O)c1csc(C)c1)c1ccccc1
",3.28562,0.802508093395,2.8224097270669417
"CC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
",3.1399,0.719667188459,2.044759350764336
"CC(C)[C@@H](N[C@H](C(N)=O)c1ccccc1)c1ccccc1
",3.1999,0.8417865995280001,2.6242399340075035
"C[C@@H]1C[C@@]2(C[C@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1
",2.8137,0.430380885042,4.566353621458789
"O=C(NCC(=O)N(Cc1ccco1)C1CCCC1)NCc1ccco1
",2.6432,0.804606998312,2.373026367894239
"O=C(c1cnn2cccnc12)N1CCN(CCOc2ccccc2)CC1
",1.5661,0.704502688578,2.151312206746377
"CCc1ccc(-c2nc(CS(=O)(=O)c3nc(C)cs3)cs2)cc1
",4.11132,0.657598713154,2.503256696050757
"O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ncccn1
",-0.0286,0.8338853778479999,3.3777851270969665
"O=C1C[C@@H](O)[N+]2=CCNC2=N1
",-1.7224,0.432714124734,5.173268171484578
"Cc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccncc2)s1
",3.71456,0.491676021588,3.0654522325906783
"CC(=O)N1CCN(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2C)CC1
",1.3788200000000002,0.8973231566509999,2.8073692471765206
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1cccnc1C(F)(F)F
",2.5609,0.904091620763,3.237099136033308
"CCCNc1ncc(C[NH+](C)CC(=O)N(C)C)s1
",0.0679,0.7578887811489999,4.1426996586067215
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)Nc2ccc(C(=O)OC)cc2F)C1
",2.8136,0.7756984290379999,3.4475162408916145
"Nc1ccc(Br)cc1N1CCN2C(=O)NC[C@@H]2C1
",1.2451,0.7764613255699999,3.0534171394452088
"C[C@@H]1CCCN(C(=O)Nc2ccn(-c3ncccc3Cl)n2)[C@@H]1CO
",2.5454,0.889913284837,3.417398206452537
"C=CCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1[C@H]1COc2ccccc2O1
",3.4425,0.419916473124,3.4868146036675096
"CCC/C=C/[C@@H](C(=O)[O-])[NH+]1CCCN(c2ncccn2)CC1
",-0.9536,0.7198390456679999,4.706717621963434
"CCc1ccccc1NC(=S)NCCc1c[nH]c2cc(F)ccc12
",4.3985,0.57687435686,2.130624777234166
"CC[C@@H]1CCCCCN1C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.4162,0.81520148214,4.218273310856528
"C[C@H]([NH3+])c1cccc(Oc2ccc(Cl)c3ccccc23)c1
",4.5884,0.7209459899089999,2.7883013067361433
"O=C([O-])c1ccc2nc(-c3ccc[nH]3)[nH]c2c1
",0.9215,0.6911697736769999,2.9641221548389862
"COC(=O)[C@@H](Cc1ccccc1)[NH2+][C@H](C)C(C)C
",1.3786,0.783383909782,3.695934337550379
"Cc1nn(CCCNS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1Br
",3.93784,0.668132448287,2.2851556538671343
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCc1cc(C#N)ccc1F
",3.2777800000000004,0.8907336602670001,2.976431259478028
"CC(=O)Nc1c(C)cc(NC(=O)c2ccccn2)cc1C
",2.9091400000000003,0.901772814926,1.9275340713605509
"O=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(C(=O)c2ccccc2)CC1
",3.047,0.627545260731,2.4245620565125776
"O=C([O-])c1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1
",3.1954,0.785437441737,2.4657336191276813
"C[C@@H]1CCC[C@@H]([NH+]2CCC(n3cncn3)CC2)C1
",1.0766,0.862337088768,4.837562997838878
"C[C@H](c1nc(-c2cccs2)no1)N(C)CCc1cccs1
",4.0951,0.660268699685,3.003698015437278
"O=C(NCc1cccnc1)C1CCCC1
",1.888,0.8216115451189999,1.6887460558668543
"[NH3+]CCOCCN1CCSCC1
",-0.7063,0.609655870908,3.391584198770476
"COC1CCN(C(=O)Cc2sc(C)nc2-c2ccc(F)cc2)CC1
",3.43752,0.8322444423109999,2.31163122027961
"COc1ccc2ccc(Oc3ncccc3[N+](=O)[O-])cc2c1
",3.9439,0.519833026673,2.0495805000438985
"CCCCN(C)c1ncnc(Oc2cccc3cccnc23)c1N
",3.6356,0.726646226838,2.449411399307744
"CC(=O)N1CCc2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)ccc21
",3.6859,0.828449445249,3.5590501108519943
"CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(Cl)cc1Cl)n2C
",3.1092,0.6842924240780001,2.4041448740790443
"CCCOc1ccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)cc1OC
",2.5374,0.778020811895,3.199989467739586
"C[C@H](N)C(=O)Oc1ccc([N+](=O)[O-])cc1
",0.8474,0.350445071844,2.384383112800199
"CCN(CCC(F)(F)F)Cc1csc(C)n1
",3.22582,0.7870769285160001,2.50297352007105
"C[C@H](O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
",2.4662,0.44997713048,2.7670274038923846
"Cc1ccc(NC(=O)N(C)C)c(C(=O)N2CCS[C@H](C(C)C)C2)c1
",3.3021199999999995,0.8949450655299999,3.11126179206914
"CCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)C(C)(C)C
",4.6425,0.817643741304,2.4380058809130944
"O=C1c2cc(F)ccc2CN1C[NH+]1CCC(c2nnc3ccccn23)CC1
",1.2442,0.768007278132,3.5689974321398723
"CCC(=O)/N=c1\sc2cc(OC)c(OC)cc2n1CCOC
",2.2037,0.8194548839720001,2.424884012924462
"Cc1cc(I)ccc1NC(=O)COC(=O)CCc1ccccc1
",3.71412,0.55354356081,1.822394447530048
"O=C1c2ccccc2C[C@@H]1[C@H]1CCCO1
",2.2206,0.6994755790970001,3.0453933176465258
"O=C(NC[C@H]1CC=CCC1)N1CCC(OC[C@@H]2CCCO2)CC1
",2.7123,0.7882090183630001,3.3370318722689323
"CC(=O)Nc1ccc(CNC[C@@H](O)c2ccccc2)cc1
",2.4682,0.7628805656919999,2.1201413067361443
"CC(=NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
",2.7488,0.528760376676,1.7867387964426005
"COc1ccc(N2CC[C@H](C(=O)[O-])C2=O)cc1
",-0.202,0.7012500018369999,2.876053449813924
"CCC[C@H]([NH3+])c1ccn(CCO)c1
",0.5635,0.7016826764409999,4.1351774363128
"CC(=O)N1CC[C@H](CN(C)C(=O)CCCn2ccc3cc(Cl)ccc32)C1
",3.4017,0.7608339030419999,2.8453900946295936
"COc1ccc(NC(=O)C2CCCCC2)cc1-n1nnnc1C
",2.49812,0.936054409593,2.1141684443025053
"CC(C)n1nccc1NC(=O)N1CCN(Cc2ccccc2)C[C@H]1C
",3.2022,0.915085703962,2.7230535486994683
"C[C@H](CNC(=O)NCC(C)(C)C(N)=O)Sc1ccccc1
",1.9779,0.6769530058040001,2.873298108355576
"CCCC[NH+]1Cc2cccc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)c2C1
",2.69598,0.705277029797,3.9601749718694434
"CCOC(=O)Cc1nc(CNc2ccc(C)cc2)n[nH]1
",1.83082,0.7908373337960001,2.307525511990628
"Cc1ccccc1C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C
",1.7699599999999998,0.702608822834,3.52411297980745
"CCOC(=O)[C@H](F)[C@H](C)[NH2+][C@@H]1CCC[C@H](C2CC2)C1
",1.8083,0.754615584394,4.627280192131787
"CC(=O)Nc1cc(NS(=O)(=O)c2cc(C)c(F)cc2F)ccc1C
",3.34084,0.867905949982,2.074349630913096
"CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(C)c(C)c1
",4.08814,0.7520641714899999,2.174881565846972
"O=C(Nc1ccc(F)cc1)NC1CC[NH+](Cc2cc(-c3ccccc3)[nH]n2)CC1
",2.5848,0.535738967688,3.2347081794397785
"CC(C)(C)CCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
",3.6378,0.660373940745,2.2742007066340424
"Cc1cccc(S(=O)(=O)Nc2cc(-c3cn4cccc(C)c4n3)ccc2C)c1
",4.72736,0.522860025356,2.2479462009430904
"CCCCOC(=O)C[NH+](C)C1CCC([NH3+])CC1
",-0.6025,0.504227833139,4.9251192435946125
"COc1ccc(C[C@H](Cl)c2ccccc2)cc1
",4.2178,0.705116510511,2.0407099981288326
"CN(CCCNC(N)=S)c1ccccc1
",1.3461,0.590202937845,2.072078173748972
"CC[C@H](NC(=O)c1c(F)cccc1Cl)c1ccc(OC)cc1
",4.3688,0.8502681176829999,2.2833384079295715
"Cc1ccc(N2CCC[C@@H]([NH+](C)CCc3ccncc3)C2)nn1
",0.90622,0.904690323365,4.052011912114951
"COc1ccc(C)cc1NC(=O)NCc1cccc(NC(=O)c2ccco2)c1
",4.17062,0.575893623565,1.9515146600472784
"O=C(NC[C@H]1CC[NH+](CC(F)(F)F)C1)c1cc2sc3ccccc3c2s1
",3.3129,0.68122937333,4.308665571882154
"CCC[C@H](Cc1ccccc1)NC(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C
",4.28444,0.7796800689480001,3.203229813046395
"COC(=O)c1ccc(Oc2ncnc(Nc3ccccc3C)c2N)cc1
",3.68972,0.65833739675,2.068502462436633
"C[C@H](c1ccc(-n2cncn2)cc1)N(C)c1snc(Cl)c1C#N
",3.44628,0.709288446495,3.4394643823547315
"CC[C@H](c1ccccc1)c1nnc(NC(=O)C(=O)N2CCC(C)(C)C2)s1
",3.277,0.821914704829,3.088862381247088
"Cc1cc(=O)[nH]c(N(C)Cc2ccccc2)n1
",1.71472,0.878152283416,2.3177021587636317
"CCc1cc(-c2nnc(CCC(=O)Nc3nccc(C)n3)o2)nn1C
",1.70222,0.731704023663,2.7080523196002595
"Cc1nc(C)c(CNC(=O)[C@H](C)n2nnc(-c3ccccc3)n2)s1
",2.29084,0.770095093574,2.8847324812442188
"CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(C#N)cc1
",3.3430800000000005,0.7669380580740001,2.258490570832265
"Cc1cscc1CNC(=O)c1cc(C#CCO)ccc1C
",2.6387400000000003,0.853181567105,2.607268913782887
"COc1ccc(CC(=O)Oc2ccc(F)cc2)cc1OC
",2.991,0.620667032242,1.6787669581114404
"O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
",2.41,0.861440888934,2.305543255029193
"N#CC1(NC(=O)CSc2nc3ccccc3o2)CCCCC1
",3.26258,0.861652348363,2.445694030263681
"O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(N2CCCC2=O)cc1
",4.2095,0.467342219306,2.0910191769328317
"COc1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1
",1.7445,0.918178521599,1.9703858503364915
"O=C(NCc1ccnc(-n2cccn2)c1)N1CCc2cc(F)ccc2C1
",2.6743,0.7859263850660001,2.397929691892811
"O[C@H](Cc1c(F)cccc1F)c1ccc(Br)cc1F
",4.1425,0.861742029684,2.5789392925503845
"CC[C@H](CSC)[NH+](C)Cc1nnc(C2CCC2)o1
",1.4934,0.823051952269,4.647253778680678
"CCN(C(=O)C[NH+](C)CC(=O)Nc1ccc(C)cn1)C1CC1
",-0.14587999999999998,0.759761885703,3.749935658875346
"Cc1cnc(NCCc2ccccc2)nc1-c1cnn(C)c1
",2.84012,0.780109348281,2.2172238379559883
"C[C@H]1C(=O)CC[NH+](C[C@@H]2CCOC2)[C@@H]1C
",-0.0948,0.714313128213,5.250576201730711
"C=CC[C@@]1(C(=O)[O-])CCCN(c2nccc(N3CCC(O)CC3)n2)C1
",0.3503,0.787129926522,3.5936587491328376
"O=C1N(Cc2ccc(F)cc2)CCC[C@]12CC[NH+](C1CCCC1)C2
",2.1657,0.904991730142,4.541067282543196
"CCC[NH+](CC#N)Cc1ccc([C@H]2C[C@@H]2C)o1
",1.72148,0.766023975031,4.979346373433773
"CSc1ccccc1NC(=O)CCSc1ccc(C)cn1
",4.2328199999999985,0.776808453327,2.147256697355246
"COc1cccc(Cn2c(=O)[nH]c3cc([C@H]4N[C@H](c5ccc6c(c5)OCO6)NO4)ccc3c2=O)c1
",2.2972,0.404357531625,3.6702570670618018
"Cc1ccc(-n2c(N)[nH+]c3cnccc32)c(Br)c1
",2.4927200000000003,0.749895396962,3.4583484576661223
"Cc1nc(N2CCN(c3ncccn3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
",3.24112,0.669406058541,2.9595102401575755
"Cn1c(SCc2nc(-c3cc(Br)cs3)no2)nnc1[C@@H]1CCS(=O)(=O)C1
",2.8835,0.514101862288,3.395130897181355
"C[NH2+]Cc1sc(N2CC[C@H]([NH+]3CCCC3)C2)nc1C(C)C
",0.2171,0.8363561971250001,5.28410515288999
"C[C@@H]1CC[C@H]2[C@H](CCCN2S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
",2.84,0.871353560111,3.4580320969988434
"C#CCNS(=O)(=O)c1cccc(C(=O)NCCc2cccc(O)c2)c1
",1.2762,0.657340022571,2.182138928484335
"C[NH+](Cc1cc(C(C)(C)C)n[nH]1)Cc1ncc[nH]1
",0.6452,0.7570859780020001,4.472347419988196
"CCCCNC(=O)[C@H]1CC[C@H](C)[NH+](Cc2ccc([S@](C)=O)cc2)C1
",1.5237,0.739005848555,4.498987597594196
"CC1(C)[C@@H](CBr)CC[C@]1(C)C(=O)[O-]
",1.5737,0.7020691658689999,4.458974074725562
"CC[C@]([NH3+])(c1ccccc1)[C@H]1CCO[C@]2(CCOC2)C1
",2.1195,0.922433559927,4.715733230961185
"Cc1noc2ncc(C(=O)Nc3ccccc3C(=O)C(C)C)cc12
",3.62222,0.722095994218,2.3457600140933472
"O=C(C=C1CCSCC1)Nc1nc(-c2cccc(F)c2)cs1
",4.3411,0.8135416227310001,2.7333435494944496
"Cc1cc(C)c2c3c(sc2n1)C(=O)N[C@H](c1cc(Cl)ccc1O)N3
",4.12624,0.587245895272,3.250133119455876
"CSc1ccccc1OC[C@@H]1CSc2ccccc21
",4.6768,0.722694977711,2.8948044869713487
"CCOc1cccc(NC(=O)c2ccc[n+]([O-])c2)c1
",1.971,0.67685311688,2.094269456345032
"COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC[NH2+]CC1
",-0.35916,0.796510866557,3.4946695313633445
"CC[C@@H](C)c1ccc([C@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)C)cc1
",2.4607,0.629187025463,3.233167199148303
"CSc1ccc(O[C@H](C)C(=O)N2[C@H](C)COC[C@H]2C)cc1
",2.8116,0.796592870026,3.366507056700595
"CCn1c(=O)c2cc(C(=O)N(CCC#N)c3ccccc3)sc2c2ccccc21
",4.7965800000000005,0.461342420696,2.459233225506395
"C=CCCS(=O)(=O)Nc1cn(C)nc1CC
",1.3003,0.7746018751710001,3.0386232517347374
"NC(=O)c1cnc(NCc2ccc(N3CCCCC3)[nH+]c2)c(Cl)c1
",2.2504,0.871070336886,3.22920872372246
"COc1ccc(OC)c(NC(=O)COc2cccc3ccc(C)nc23)c1
",3.57792,0.716228498231,1.9275561006902715
"COc1ccc(C(=O)NC[C@@H](C)[NH+]2CCCC2)cc1O
",0.1978,0.7393210684020001,3.8488732619151915
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)Nc2cccc(Cn3ccnc3)c2)cc1
",3.575,0.623656737705,2.6021267745217567
"COc1ccc(CNC(=O)Cc2cccc3cccnc23)c(OC)c1OC
",3.1195,0.6866570757889999,2.117057030769089
"CCOCCC(=O)Nc1ccc(-c2nc(C)cc(=O)[nH]2)cc1
",2.11042,0.8035158469149999,2.2401784440353922
"Cc1ccc(S[C@H]2CCC[C@]([NH3+])(CO)C2)cc1
",2.00272,0.86859867725,3.9610104345293187
"Cc1noc(CCNC(=O)c2ccc(Cl)cc2Cl)n1
",2.65732,0.938739085467,2.0443865342356933
"C/C(=N\NC(=O)COc1cc(C)ccc1C(C)C)c1cccs1
",4.09912,0.616211415229,2.2378808787430646
"Cl/C=C(/Cl)COC[C@@H]1CC[NH2+]C1
",0.9053,0.745278596011,5.3343554920557015
"C[C@@](O)(CNS(=O)(=O)c1cccs1)c1ccccc1
",1.9341,0.8911446017550001,2.6430521595817567
"Cn1/c(=N/C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCO3
",2.964,0.5631146953639999,3.313583800490128
"Cc1cc(NC(=O)NCc2ccc(F)cc2)ccc1F
",3.59492,0.861227568915,1.6467666195672628
"CCc1c(C)sc(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1C(N)=O
",3.75764,0.439992153964,2.504185794155976
"O=C(c1cn[nH]c1)N1CC[C@@]2(CCCN(Cc3ccccc3F)C2=O)C1
",2.2037,0.919281410662,3.467179015917762
"COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2Cc2ccccc2)cc1OC
",4.0308,0.366765815746,3.026076210631764
"CC1(C)C(=O)N(CC(=O)Nc2cccc(C#N)c2)C(=O)c2ccccc21
",2.45698,0.863247062789,2.203212181771354
"COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O
",-1.5903,0.658955897381,3.3840551588937093
"O=C(NOCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
",2.4744,0.766047098118,2.109130557242617
"CC(C)(C)C1CCC(=NNC(=O)c2ccc(F)cc2)CC1
",4.1478,0.7853720928929999,2.2570247875409226
"COc1ccc(C[NH+]2CCN(c3cc(Cl)ncn3)CC2)c(Cl)c1
",1.6971,0.855953954331,3.5033719408060016
"COC(=O)[C@@H](Nc1ccc2nccnc2n1)C(C)C
",1.6343,0.8490887590189999,2.8922332916572286
"C[C@@H]1Oc2c(ccc(Cl)c2Cl)[C@H]1[NH2+]CC1CCC(C(N)=O)CC1
",2.6705,0.865536080807,4.226497087201058
"O=C(C[NH2+][C@@H]1CCO[C@@]2(CCOC2)C1)NC1CC1
",-0.8335,0.721134446807,5.027214494570449
"O=C(N[C@H]1CCCOc2c1ccc1ccccc21)C1CC1
",3.5797,0.890930130756,2.571389314302348
"CCc1ccc(C2=NN3C(=c4ccccc4=[NH+]C34CC[NH+](C)CC4)NC2=O)cc1
",-2.1306,0.583467524331,4.7600295309021226
"Cc1cccc(C2(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCCC2)c1
",2.39022,0.8121962216940001,2.423446797155968
"COC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
",3.9433,0.6658445306,2.241021289896933
"N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NC[C@@H]1CCCO1
",5.036580000000002,0.56441869253,2.8040822005853805
"COC(=O)[C@@H]1CN(Cc2c(F)cccc2F)C[C@@H](C)O1
",1.7271,0.798957235142,3.1560862040242563
"CC[C@@H]1CCCCN1C(=O)/C(C#N)=C1/C(=O)N(Cc2ccccc2Cl)c2ccccc21
",4.9550800000000015,0.48409478345,2.999024431864415
"N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CCO1
",0.8856799999999999,0.8396301394,3.71326305004401
"C[C@H]1C[C@H]1NC(=O)CCc1ccc(F)c(F)c1
",2.422,0.858585416635,2.6697829679741343
"C[C@@H](NC(=O)CSc1nncs1)c1cccc2ccccc12
",3.6608,0.70647150925,2.6110067165676547
"Cc1[nH]nc2c1C1(CC[NH+](CCc3ccccc3)CC1)C(C#N)=C(N)O2
",0.9636,0.780024236639,4.330687021921482
"O=C(CC[C@@H]1CCCC[NH2+]1)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",-0.3025,0.70685602537,4.643065146886271
"C[C@H]1C[NH+]2CCC[C@@H]2CN1CC(=O)c1ccc(Br)cc1
",1.3832,0.851682188032,4.517092787432585
"CC(C)N(C)C(=O)C1CCN(C(=O)CN2CC[NH+](C3CCCC3)CC2)CC1
",0.2349,0.762413979606,3.5305383100161603
"CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccco2)c2nc3c(SC)cccc3s2)c1
",5.2518,0.329392765287,2.578007899406593
"O=C(CCc1cc(Cl)cs1)NNc1ccc(F)cc1
",3.6165,0.806765319552,2.3288925332681067
"COc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
",0.3892,0.59608215932,2.5813389672151885
"C[C@H](NC(=O)CC[C@@H]1CCCO1)c1cc2c(cc1Br)OCCO2
",3.3567,0.830219220865,3.1225440277604983
"CC(C)c1nc(C#N)c(N/N=C/[C@H]2CC=CCC2)o1
",3.4236800000000005,0.49936412908,3.759659706751569
"O=C([O-])c1cc(F)cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)c1
",2.0006,0.628231368978,3.701640403490858
"COC(=O)c1cc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c(F)cc1F
",1.534,0.470573577129,2.753133837289747
"CN(Cc1ccc(C#N)cc1)C(=O)NCCN1CCOCC1
",1.03188,0.894111548779,2.118351928615329
"CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1C
",3.98882,0.6386186415699999,2.679931647714445
"CCc1cccc(C)c1NC(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1
",4.67742,0.784542149404,2.908980332796915
"CC[NH+]1CCN(c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2Cl)CC1
",2.6991400000000003,0.777051200663,3.0912698620920693
"Cc1nc(Br)ccc1NC(=O)N[C@H](C)[C@@H]1CCCO1
",2.84152,0.832952386446,3.2734371539781564
"CC(C)(C)OC(=O)N1CCC[C@@H](CNc2nc3ncccc3[nH]2)C1
",3.0169,0.8934212711220001,2.9549691328279306
"Cc1nn(C)c(C)c1CNC1=[NH+][C@H](c2ccccc2)CS1
",1.05124,0.902699139548,3.8328159221207594
"COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1=O
",0.33622,0.735334142493,3.4836123907299505
"Cc1cc(C)c(C[S@](=O)c2n[nH]c(=O)n2C[C@@H]2CCCO2)c(C)c1
",1.98346,0.9001193979109999,3.6243887548418123
"CCOC(=O)c1[nH]c(C)c(C(=O)NCc2nc3ccccc3n2C)c1C
",2.62494,0.687289359568,2.2604102586944297
"C[C@H](Nc1ccc2ncc([N+](=O)[O-])n2n1)[C@H]1CCCO1
",1.6169,0.67950085413,3.640431864679391
"Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c([N+](=O)[O-])c1
",3.92606,0.643544024588,2.3997398985780163
"COCc1ccc(C(=O)NCCO[C@@H]2CCCC[C@H]2C)cc1
",3.1581,0.776251087317,2.7009439955898067
"Nc1nc2c(ccc3[nH]c(=O)c(=O)[nH]c32)s1
",0.4083,0.500254577184,2.7893546291944844
"O=c1oc(-c2ccccc2)nc2c1oc1ccc(Cl)cc12
",4.2546,0.50536846525,2.2524572395998863
"COc1ccc([N-]S(=O)(=O)c2c(Cl)cc(N)cc2Cl)cn1
",3.3733,0.83910309038,3.479725401808687
"O=C1/C(=C/c2csc([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)cc1F
",4.3403,0.326650883451,2.723309027766243
"COc1ncnc2c1nc([C@@H](C)Cl)n2CC[C@@H]1CCCO1
",2.7038,0.7910012305490001,3.479249203890164
"O=C(CCCn1ccnn1)Nc1ccc2c(c1)CCC2
",2.1857,0.908376540617,2.2362143612323777
"CCN(CC)C(=O)COc1ccc(N)cc1Cl
",2.1694,0.8244824167820001,1.96941808685728
"CCCCCO[C@H]1CCCC[C@@H]1[NH3+]
",1.7463,0.657370239012,3.7385386182901055
"CC[NH+](Cc1cc(Cl)cc(Cl)c1O)C1CCC([NH3+])CC1
",1.6569,0.783111784316,4.8449564886884176
"Cc1nnc(NC(=O)C[C@H](NC(=O)C(F)(F)F)c2ccccc2)s1
",2.59492,0.858228576773,2.716893217566719
"CCOC(=O)C1(C)CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1
",2.3187,0.785473047052,2.4316390285569622
"C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1ccc(Cl)cc1
",2.0617,0.8408036071160001,2.8890680272010805
"CC(C)c1cc(CNC(=O)C(=O)Nc2ccc(OC(C)(C)C)cc2)on1
",3.2302,0.787067392456,2.365394386538417
"CC[C@](C)([NH3+])C(=O)NCC(=O)NC(C)(C)C
",-0.5721,0.62860264124,3.567217315498461
"CCOC(=O)CN1C(=O)C(=O)c2ccccc21
",0.779,0.580762400858,1.858328447634337
"O=C(NC[C@H](c1cccc(F)c1)N1CCOCC1)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
",4.4257,0.6963253805390001,3.2938106370392752
"C[C@H]1CCC[C@@H](NC(=O)N2CCC(C(=O)Nc3nncs3)CC2)C1
",2.4769,0.8749497525159999,3.125209390792495
"C[C@H]1CN(c2ccc(NC(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)cn2)C[C@H](C)O1
",3.0414,0.4906223258070001,3.2317866297177336
"Cc1c(NC(=O)CCCO)cccc1C(=O)[O-]
",0.06952,0.7773714111660001,2.343637484850591
"Cc1cc(=O)oc2cc(OCc3nccn3CC(F)(F)F)c(Cl)cc12
",4.09262,0.622941000797,2.6290492294876806
"[NH3+]Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
",2.6252,0.727147935233,2.5595672011398443
"O=C(CCSc1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1
",5.3131,0.5302927356889999,2.218382242266454
"Cc1cc(C(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
",3.72584,0.539199144925,2.2615767754318927
"Cc1ccccc1OCCNC(=O)Cn1cnnn1
",0.17672000000000002,0.768941895479,2.1017188735944483
"CSCC[C@@H](C)NC(=O)N1CCC[C@@H](NC(C)=O)C1
",1.4381,0.812284933891,3.044453521065352
"O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",3.3828,0.643687418014,2.887500410023001
"C[C@H]1CC[C@H]([NH+]2CCOCC2)C1
",0.0901,0.604572299809,5.305476485525173
"COc1ccccc1[C@H](O)CNC(=O)NCc1csc(C)n1
",1.99292,0.7635866428210001,2.6253261799671592
"C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)c1c[nH]c2ncccc12
",-0.2881,0.867630281342,3.8205165513702704
"Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccc(C#N)cc1Cl
",3.196,0.467310271563,2.369108011187233
"Cc1ccc(-c2nnc(C[NH2+]CCn3cc(C)cn3)o2)cc1
",1.31354,0.704292558228,3.1932522033406032
"CCCN(CCO)C(=O)N[C@H]1CCSc2ccc(F)cc21
",2.7765,0.873710310262,2.979506795654004
"OC[C@H]1CCC[C@@H]1Nc1cc(-n2ccnc2)ncn1
",1.2352,0.873796486379,3.4084624390704232
"CN(Cc1ccccc1)C1(C(=O)NCCc2cnccn2)Cc2ccccc2C1
",2.8049,0.6740851957170001,2.576214423783668
"Cc1cc(OCCn2nnc3ccccc3c2=O)ccc1C(C)C
",3.30232,0.7101060013060001,2.081721944261512
"CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2noc(C3CC3)n2)c1
",3.5918,0.742337619535,2.198650695284867
"CCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(C)c2)[C@](C)(C(=O)NCc2ccc(F)cc2)C1
",2.51594,0.7152978943699999,3.0113592430235183
"CO[C@H]1CCC[C@H]1N1C(=O)[C@@H]2CCCCN2C(=O)[C@@H]1C
",1.1657,0.772175318663,3.7001888233731774
"CCN(C(=O)CCCCO)c1cccc2ccccc12
",3.3553,0.803066463011,1.964228345998725
"Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31
",4.25132,0.513794449734,4.602090162399788
"C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
",3.2758,0.556370765375,3.304874236106629
"CCC(CC)CNC(=O)N1CCOC[C@@H]1C1CC1
",2.2430000000000003,0.819200402277,3.0868708046035813
"COc1ccc(NC(=O)Nc2cc(C)[nH+]n2-c2nc([O-])c3c(n2)CCCC3)cc1
",1.99482,0.705165015396,3.4854517611875835
"Cc1csc([C@@H](C)N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)n1
",1.73422,0.840655979951,3.700049489677708
"CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)CN2CCOCC2)o1
",-0.3618,0.76493557423,2.8563126828349947
"CN(CC(=O)N[C@@H](C#N)C(C)(C)C)S(=O)(=O)c1ccc(Cl)s1
",2.07648,0.870309184935,3.2914086143409333
"COc1cc(NC(=O)NCCc2cccnc2)ccc1N1CCCC1=O
",2.5812,0.8330738910009999,2.1213974894636594
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NCCCNC(=O)C1CCC1
",2.55626,0.448536604608,2.3719302258436907
"Cc1cc(C(F)(F)F)n(CCC[NH3+])n1
",0.8423200000000001,0.798103812048,3.418611562823114
"C[C@H]1C[NH+]2CCC[C@@H]2CN1c1cncc(C(N)=O)n1
",-1.1687,0.7419975935259999,5.061260213568363
"CSc1nc(N)cc(Nc2cccc(C(=O)[O-])c2)n1
",0.8878,0.639937804708,2.790945024801731
"CC[NH2+][C@H](C)c1csc(NC(=O)c2ccc(C)cc2F)n1
",2.48722,0.890479065062,3.4611278584602796
"CC(=O)Nc1ccc(/C=N\Nc2nncc3ccccc23)cc1
",3.0342,0.566998642353,2.187752861377968
"COc1ccccc1CNC(=O)[C@H]1C=C(c2ccc(C)c(C)c2)N=C1C
",4.06004,0.853274088539,2.9868503686021963
"CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccccc3Cl)nn2)CC1
",2.2714,0.884129551667,2.2719904042245744
"CC[C@H](C)[NH+](CC)[C@@H](C)[C@H]([NH3+])c1ccc(C)cc1
",1.36982,0.7725095661920001,4.897374855072557
"C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)[C@H]1CCCO1
",-0.06492,0.861175292656,3.5214529173109703
"O=C(Cc1cccnc1)NNC(=O)N1CC=C(c2ccccc2Cl)CC1
",2.8076,0.8104723920460001,2.4281101048482756
"CC(C)c1ccc(-c2nn(CN(C)CC#N)c(=S)o2)cc1
",3.40887,0.6129291936,2.6689598008035222
"CCc1nc(C)c(C(C)=O)c(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1
",3.33702,0.475515359846,3.169274821014445
"C1C[NH+](C[C@H]2C[C@H]3CC[C@@H]2C3)CCC1C[NH2+]C1CC1
",0.4433,0.734290432914,6.471722701788262
"C[C@@H](NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccccc1
",4.8216,0.584255300377,2.0315379084970253
"Cc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1
",0.47702,0.8157654532879999,3.4748978248762565
"CC(C)n1nc(C(=O)N2CCC[C@@H]2c2nc3ccccc3n2C)c2ccccc2c1=O
",3.8414,0.493589514731,2.8930494318644118
"Cc1ccc(C(=O)Nc2ccc(SCc3ccccn3)nn2)cc1
",3.72462,0.6987824456720001,2.1072697270669405
"Cc1c(C(=O)Nc2ccc3c(c2)CCC3)nc2cc(Cl)ccn12
",4.03712,0.7447503871819999,2.3694453673794293
"C[C@H](OCc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(O)c2)CC1
",2.2819,0.880732328423,2.4199714902998384
"Cc1ccccc1[C@@H]1CN(Cc2cnc3cnccn23)CCO1
",2.61122,0.743601333792,3.053358680997265
"CCc1nn(C)cc1NC(=O)C(=O)NCCCC1CCCCC1
",2.3977,0.624247198749,2.5187303055182118
"CC[C@@H](C)N(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)[C@H]1CCS(=O)(=O)C1
",3.0586,0.506846111935,3.6064001656467344
"O=C(Nc1cc2c(cc1Br)OCCO2)c1cc([N+](=O)[O-])ccc1Cl
",4.0342,0.58389065611,2.1881411851610846
"Cc1noc([C@H](C)OC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)n1
",3.74722,0.7538836817010001,3.062083062004225
"C[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CCOC1C[C@@H](C)C[C@H](C)C1
",0.6998,0.7983506156919999,4.9857713187435815
"C[C@](NC(=O)CSc1cccs1)(C(=O)[O-])C1CC1
",0.875,0.7993579157969999,3.510342986707192
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1Cc1ccc(C(=O)N(C)C)cc1
",2.0677,0.881273471739,3.7280882585827277
"CC[C@@H](C(=O)[O-])N(C)C(=O)c1cn(C2C[NH2+]C2)nn1
",-3.0033,0.636342736506,4.541210837973287
"C/C(=N\N1C(=N)S[C@H](C(=O)Nc2ccc(Br)cc2)CC1=O)c1ccccc1O
",3.78627,0.584753441143,3.3127703788956313
"CCCC1CCC(NC(=O)C(=O)Nc2ccc(OC)cc2)CC1
",3.1088,0.809305463646,1.92800012800342
"CC[C@H](C)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1
",3.49,0.437022132981,3.1692378475529006
"Cn1ccc(NC(=O)CCCc2cn(C)c3ccccc23)n1
",2.8732,0.7807580837420001,2.2279453352087355
"Cc1ccc(CC(=O)Nc2nc(C)c(Cc3ccc(F)cc3)s2)cn1
",4.06604,0.723016551902,2.2053881809220397
"O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@]1(O)CCOC1
",1.6845,0.771814816557,3.418051829884859
"COc1cc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)ccc1C
",3.1654,0.8212013807520001,2.5992984659557603
"CN(CC(F)(F)F)C(=O)C[NH+](C)Cc1cccnc1
",0.117,0.851108462521,3.9927701139913867
"CCCC[NH+](C1CC1)[C@@H]1CCCC(C)(C)[C@@H]1O
",1.7734,0.757533080444,4.990099813980277
"Cc1csc([C@H](C)NC(=O)NC[C@H](C)Cn2cc[nH+]c2C)n1
",2.0720400000000003,0.8580312050290001,4.273922017567828
"O=C1c2ccccc2N[C@@H](c2ccc3ccccc3c2)N1C[C@H]1CCCO1
",4.5853,0.7118769626899999,2.984448468372939
"O[C@@H]1CCC[NH+](Cc2cn(CC3CC[NH+](C4CCSCC4)CC3)nn2)C1
",-0.9918,0.643830968917,5.648132045948628
"CCOCc1ccccc1NC(=O)NNc1ccccc1
",3.3717,0.699352394039,1.944155600255625
"COc1cc([C@H](C)NC(=O)N[C@@H]2CC=CCC2)cc(OC)c1OC
",3.1813,0.7727777628579999,3.0793152760817666
"CCn1nnc2cc(-c3noc(-c4ccnn4C)n3)ccc21
",1.9017,0.576888142872,2.5694699918021406
"O=C(N/N=C/c1ccc(OCc2cnc(Cl)s2)cc1)c1ccncc1
",3.5344,0.5176889175339999,2.36160613607127
"CC(C)CCC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])s1
",1.402,0.5871173222339999,2.633479510921191
"CC(C)Oc1ccc(CNC(=O)N(C)[C@H](C)Cc2cccs2)cn1
",3.7029,0.807563814525,2.919648159639572
"CCC[C@@H]1NC(=O)N(CCOc2ccccc2C)C1=O
",2.09432,0.81272308135,2.566932053123983
"CCC[NH2+][C@@H](COC)C1(c2ccccc2)CCCC1
",2.4868,0.801682725721,3.793516210248072
"Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N(C)[C@H]3CCC[C@@H](C)C3)c(C)c12
",2.8481400000000003,0.906847186335,3.6020511184254467
"CCCn1nc(CNC(=O)c2ccc(N(C)C)cc2)c2ccccc21
",3.4423,0.734288799215,2.0884310844973357
"CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1COc2ccccc2O1
",4.98714,0.545753074906,2.8313459353609165
"O=C(COc1ccccc1Cl)Nc1ccc(C(=O)NCc2ccco2)cc1
",3.8805,0.626409076268,1.8320283287019272
"Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)o1
",6.0825,0.527791392917,2.536892199009337
"Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1
",2.51034,0.767175381101,2.8942015452960157
"O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC([O-])=N/C(=N\c2ccc(Cl)cc2Cl)N1
",4.0471,0.720569496572,3.5916425712189195
"O=C1c2ccccc2N[C@H](/C=C/C2=c3ccccc3=[NH+]C2)N1C1CCCCC1
",1.334,0.8635469255089999,3.9453873533021326
"C#CCCCC[NH2+][C@H]1CCc2cc3c(cc21)OCCO3
",1.812,0.659759772994,4.081248853272986
"COC(=O)C1(NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)C)cc2)CCSCC1
",3.4685,0.798448917517,3.3424206657884827
"Brc1csc(CN2CCN(Cc3ccon3)CC2)c1
",2.8164,0.849790831225,2.525332734733309
"COc1ccc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1
",4.23404,0.681784145401,2.740563543877098
"c1ccc(-c2ncc[nH]2)c(CN2CCC[C@H]2c2nccs2)c1
",3.8703,0.769791737407,3.020626428106116
"CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)C(C)(C)[NH+]2CCCC2)C1
",1.2656,0.836163034774,4.911069583369023
"C[C@@H](CC(=O)[O-])NC(=O)CCn1cccn1
",-1.0821,0.700054875715,3.2389756721418177
"CC(C)Cn1ncc2cc(C(=O)N3CCOC[C@@H]3CCO)cnc21
",1.3107,0.902862200313,3.1574080468550783
"CO[C@]1(C)C[C@@H](NC(=O)c2ccc(-n3ccnc3)nc2)C1(C)C
",2.2007,0.941828361145,3.640372087201058
"CN(c1cc(C(N)=O)ccn1)C1CCOCC1
",0.7957,0.854597454915,2.4352761972251735
"C[C@@H]1CCC[C@H](N(C)C(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1
",4.3219,0.8596511836409999,2.8898369081580717
"CS(=O)(=O)Cc1ccc(C[NH2+]Cc2ccc(-c3ccccc3)cc2)cc1
",3.1618,0.6884570847879999,2.646377181771353
"COC(=O)C[C@@H]1CSCCN1C/C=C/c1ccccc1[N+](=O)[O-]
",2.5885,0.450423429662,3.130373494780767
"C[C@@H](CNC(=O)/C=C/c1c(Cl)nc2sccn12)[NH+](C)C1CC1
",1.2442,0.78731726625,4.495154047832647
"CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C(\C)NCc1ccccc1
",4.3922,0.751179208363,2.287733855368028
"CC(C)N(C(=O)Cc1ccon1)c1ccc(Cl)c(Cl)c1
",3.9655,0.828333153858,2.534510480706123
"C[C@H](C1CC1)N(C)C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
",2.4823,0.8038863477339999,2.8152274891140734
"CC[C@@H](C)NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1
",2.8452,0.8917757218179999,2.2169852370391183
"C[NH+](CCN1CCOCC1)CC1=Cc2ccccc2OC1
",0.3093,0.8643782234880001,3.83924768390736
"CC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)Cc2cnc(Cl)s2)C1
",2.7207,0.817567365379,3.3278897918610046
"CN(Cc1nc(N)c2c3c(sc2n1)CCCCC3)[C@@H]1CCSC1
",3.4797,0.8418702235050001,3.257841695787566
"COc1ccc([C@@H]2[C@@H](C(N)=O)C(C)=Nc3nc(-c4ccccc4OC)nn32)cc1
",2.7592,0.716040005132,3.22250954813119
"Cc1cc(C(=O)NCc2ccc(OCc3ccccc3)cc2)c(C)o1
",4.4054400000000005,0.694993738168,1.798191620792025
"CC(C)N(Cc1ccc([N+](=O)[O-])c(O)c1)CC(F)F
",2.7759,0.635782297466,2.5884240204475937
"Cc1nc([C@H]2CCCN(C(=O)c3ccccn3)C2)nc2c1CCC(=O)N2Cc1ccccc1
",3.67922,0.60035065802,2.9890989240097863
"CCOc1ccc([C@@H](C)Nc2ccc([N+](=O)[O-])cc2C#N)cc1OC
",4.046880000000002,0.580655643594,2.608909491042489
"CCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
",3.7335,0.481148555209,2.3344677018734044
"Cc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2)s1
",2.92552,0.629794320434,2.055527752791153
"CNC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)cc1Cl
",4.0068,0.822997039541,2.991218446619609
"C[C@@H]1CCC[C@@H](C[NH2+]CCc2nnc(-c3ccccc3)o2)C1
",2.6688,0.8312467132100001,3.761333141828183
"CCOc1ccc(-n2cccc2/C=C(/C#N)C2[NH+]=c3ccccc3=[NH+]2)cc1
",-0.77672,0.616449368022,3.807629759306376
"CC(C)C(=O)NCCc1csc(-c2ccccc2)n1
",3.1248,0.897907219919,1.922600225575799
"C[C@H]1CCCCN1C(=O)C1CCN(C(=O)N(C)Cc2ccccc2)CC1
",3.3514,0.817033624391,2.547976427326885
"Cc1ccsc1C(=O)NC[C@@H](CCO)c1ccccc1
",2.9525200000000003,0.850689139903,2.5917799999140354
"O=C(CCC(F)(F)F)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1
",2.6576,0.7418945709379999,4.0972834273569285
"C[C@H](c1nc(-c2ccc(Oc3ccccc3)nc2)no1)[NH+]1CCSCC1
",2.6166,0.743560133045,3.8424600329104917
"Cc1nn(C)c2ncc(C(=O)N[C@@H](C)[C@H]3CCCO3)cc12
",1.57402,0.93900076311,3.147908512886252
"Cc1cc2nc(-c3ccccc3)cc(NC[C@@H]3CC(=O)N(C4CC4)C3)n2n1
",3.12752,0.7483513085250001,2.9924077309822312
"CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](C)C2)c1=O
",2.6871,0.8726752735109999,2.9175725603830203
"CCCC(CCC)CC(=O)Nc1nonc1C
",2.92302,0.7870020668350001,2.628551688223535
"CC[C@H]1CN(C(=O)CCC(N)=O)CCC(=O)N1Cc1ccccc1
",1.2916,0.862122517297,2.6572594110747048
"CN(C)C(=O)N1CCN(C(=O)c2ncccc2[O-])[C@H]2CS(=O)(=O)C[C@H]21
",-1.2398,0.647171315145,3.904297181625586
"Cc1cc2oc(C(=O)Nc3cc(C[NH+](C)C)n[nH]3)c(C)c2cc1C
",1.97796,0.6894073720880001,3.5150006361578505
"Cc1cccc2sc(NC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc12
",5.02522,0.379836553847,2.1988500377620976
"Cc1c(/C=C/C(=O)[O-])cccc1C(=O)N1C[C@@H](C)[C@@H](C)C1
",1.48612,0.79860696644,3.5776617140116214
"N#C/C(C(=O)N1CCCC1)=C(\[O-])c1cccc(OCc2cscn2)c1
",1.93948,0.467631489218,2.9556204669458737
"COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(ccn4C)c3)CC2)cc1OC
",2.7339,0.631488589956,2.2549663577805514
"CCOCCCC(=O)NC1(C)Cc2ccccc2C1
",2.4768,0.798287922019,2.4373181742937486
"O=C1CCCN1c1cccc(N[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)c1
",2.939,0.6297549549360001,2.8247500386589444
"Cn1ccnc(N[C@H](COc2ccccc2F)c2ccccc2)c1=O
",3.1516,0.7391583664579999,2.643031230172923
"CC(C)c1nn(C)c2sc(C(=O)N(C)[C@@H](C)Cc3ccsc3)cc12
",4.5229,0.640504001818,3.3269568539303567
"COc1cccc(OCC2CCN(C(=O)c3cnc4c(c3)NC(=O)CO4)CC2)c1
",2.3523,0.833873204347,2.498065470971776
"COc1ccc2[nH]cc([C@@H](C)[NH2+]Cc3cc(C)oc3C)c2c1
",3.2109400000000003,0.748289256797,3.6597232022996646
"OCCSc1ccc(F)cc1
",1.9101,0.7069157834280001,1.8375943809622424
"Cc1cnc(NC(=O)c2cn(CC(=O)N(C)C)nn2)s1
",0.38352,0.899121742844,2.5293471240627667
"COC(=O)c1c(SCC(=O)NCc2ccccc2Cl)[nH]c2ccccc2c1=O
",3.3766,0.465605033836,2.29233626910278
"CNS(=O)(=O)c1ccc2[nH]c(O)cc2c1
",0.7816,0.719038511778,2.445521486533748
"COC[C@@H](C)NS(=O)(=O)c1c(Br)cc2[nH]c(=O)oc2c1Cl
",1.8502,0.8040566121259999,3.4656604276152634
"COC[C@@H]1CCCN(C(=O)N[C@@H](c2ccccn2)c2ccccc2OC)C1
",3.2476,0.835325086748,3.0292281725149506
"CC1(C)CCCC[C@@H]1Nc1ccc(S(N)(=O)=O)cc1Br
",3.4772,0.846912174125,2.9670086099005384
"C/[NH+]=C(/NCc1csc(C(C)C)n1)NC1CCCCC1
",1.3448,0.586725905099,3.2432825970108707
"CCc1noc(C[S@@](=O)CC(=O)Nc2cc(F)cc(F)c2)n1
",1.7976,0.879464422932,3.0975603499220057
"O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2cccnc2)nc2ccccc12
",5.5679,0.482395887179,2.0458354497881377
"CCN[C@]1(C(=O)OC)CC[C@H](SCCO)C1
",0.7857,0.6906819838339999,3.8534558769881446
"CCc1cnc(CN(C)C(=O)Cc2ccccc2Cl)s1
",3.56,0.8255475954129999,2.3198949162705578
"Nc1ccc2[nH]cc(C(=O)[O-])c2c1
",0.1136,0.619470096214,2.7802820577011342
"CC[C@H](C)NS(=O)(=O)c1cc(C)ccc1C
",2.38024,0.879906974128,2.306066930883077
"Cc1occc1-c1nnc(SCc2coc(-c3ccccc3)n2)n1C
",4.33082,0.477184905852,2.4385357461871795
"C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NNC(=O)c1cc3ccc(OCCC)cc3oc1=O)C2
",3.7253,0.420749816222,4.235875979641822
"CCN(CC)C(=O)C[C@@H](C)[NH2+][C@@H]1CCCC[C@@H]1C(=O)NC
",0.5016,0.733202987456,4.2944457136878915
"CCCO[C@@H]1N=C(c2ccccc2)c2cc(C)ccc2NC1=O
",3.53722,0.916942394782,2.8553736131239607
"Cc1cccc(C)c1NC(=O)c1ccc2c(c1)ncn2-c1ccccc1
",4.89464,0.5514293254070001,1.9455088740790438
"O=C(CCC1CCCCC1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1
",2.3223,0.7738012005329999,2.350695959861921
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
",3.8449,0.670622693352,2.429270816199104
"COc1ccc([C@@H]2CC(=O)c3cnn(-c4ccc(C)cc4)c3C2)c(OC)c1
",4.11062,0.6743557313940001,2.7355990627274096
"O=S1(=O)C[C@@H]2N=C(SCc3ccccc3Cl)N(c3cccc(Cl)c3)[C@H]2C1
",4.2684,0.704504261214,3.268808191424773
"O=C1c2ccccc2C(=O)N1CCSCc1ccc([N+](=O)[O-])cc1
",3.1242,0.34404687503700004,2.0746400438090227
"CNC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2cccs2)S1
",1.1958,0.657733079604,3.858320789387719
"O=C(NCCCc1nc2ccccc2o1)c1cnc(-c2cccs2)nc1[O-]
",2.7825,0.5136302025899999,2.781592953074634
"C=CCOCC1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
",3.3964,0.5909991741539999,2.301964452341668
"Cc1ccc(-c2ncco2)cc1NC(=O)Cc1ccccc1C(F)(F)F
",4.85002,0.69205072808,2.2769829141211946
"CCCC[C@H](CC)C(=O)N[C@H](C)c1c(C)noc1C
",3.68504,0.7961950932999999,3.1865127622766285
"CCc1c(C)sc(NC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1C#N
",3.24094,0.616476805617,2.6566298814120035
"C1=CC[C@H](C[NH+]2CCC[C@@H](Cn3ccnn3)C2)CC1
",0.9293,0.8306020821960001,5.033325530707364
"CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCCCCC2)s1
",3.6838,0.528416951553,2.1306468609019777
"Cc1nn(C)cc1CN1CCOC2(CCC2)C1
",1.4834200000000002,0.785264341928,3.1139754219906837
"Cc1cc(NC(=O)c2ccc(CN3CC(=O)N4CCCC[C@H]4C3=O)cc2)ccc1Br
",3.73312,0.7194940659990001,2.688511402300083
"CC(C)(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)c1cccc(C#N)c1
",2.48858,0.820795056047,2.7898141048482774
"O=C(c1ccnc(OC2CCC2)c1)N1CC(O)C1
",0.8296,0.873967304903,2.306274502914992
"Cc1ccnc2c1nc(CCl)n2C1CCS(=O)(=O)CC1
",2.22822,0.7995472548270001,2.729530905281546
"COC(=O)[C@@H]1C[C@H](O)CN1C/C=C/c1ccc(F)cc1
",1.4471,0.856083866838,3.0677674777505297
"CC(C)(C)OC(=O)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F
",3.4215,0.7750849904379999,3.0148875232610264
"C=CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
",4.9793,0.653132093434,2.316224009211515
"CN1C(=O)C(=Cc2cn(CCOc3ccc(F)cc3)c3ccccc23)C(=O)N(C)C1=O
",3.2932,0.460185819515,2.4218628547960304
"CCN(C)C(=O)c1cccc(C(=O)N2CCN(CCOC(C)C)CC2)c1
",1.9613,0.7491153477060001,2.143604489463661
"C[C@@H](Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F)C(=O)N1CCCC1
",4.4203,0.418075766303,2.7241666640971083
"COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O
",3.03762,0.579389896895,2.362022857256376
"O=C(CCN1CCN(c2cccc[nH+]2)CC1)NCc1ccc2c(c1)OCO2
",1.0579,0.83585120329,2.979507115684175
"Cc1cccc(C)c1NC(=O)C[NH+]1CCS[C@@H](C(C)C)C1
",1.89824,0.89610100111,4.384993209195203
"Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1
",2.61382,0.615764605374,2.3852913875303763
"CSCc1csc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1
",4.1610000000000005,0.86967418185,3.753111797936517
"CN(CCc1ccccn1)C(=O)c1ccc2ccccc2c1
",3.5495,0.718439548733,1.8636038860329087
"O=[N+]([O-])c1cccnc1N1CCSCC1
",1.543,0.5693966032209999,2.4044479667466714
"COC(=O)c1sccc1NC(=O)N1CCOc2ccc(CN(C(C)=O)c3ccc(C)cc3)cc2C1
",4.82272,0.492406241188,2.597638538313804
"CN1CCC(=NNC(N)=O)CC1
",-0.2637,0.5501742930219999,2.61283946350574
"CCc1ccccc1NC(=O)[C@@H](C)N1CCc2cc(F)ccc2C1
",3.7734,0.8998344787829999,2.4401793138234047
"C[C@@H](CS(C)(=O)=O)NC(=O)c1cccc(Br)n1
",1.007,0.8516467910690001,2.8289758066060684
"CCSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1
",3.4760000000000004,0.7811146470229999,2.6508977098525293
"O=C(Nc1ccccc1)[C@@H](NCC1(CO)COC1)c1ccccc1
",1.9649,0.7313790755640001,2.6785345371167337
"Cc1c(C)n2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1Cc1ccccc1
",2.47054,0.546698512449,2.5002934587485783
"O=C(NCc1cn(-c2ccccc2)nn1)c1cccnc1
",1.5923,0.793851162467,1.9956622308540075
"CC(C)[C@H](CO)[NH2+][C@@H]1CCO[C@@H](C(C)C)C1
",0.7703,0.74483779642,4.9133145456306995
"COC(=O)[C@H](Cc1ccc(F)cc1)NC(C)=O
",1.0459,0.8097133519740001,2.1213940674756344
"Cc1cc(N)c(C)c(S(=O)(=O)NC[C@@H]2COCCO2)c1
",0.57934,0.8089262709559999,2.9796378872898166
"CCOc1ccccc1C[NH+](CC)Cc1ccccc1
",2.6903,0.8129784434990001,3.289255205833342
"CC(C)Cn1nc(C(=O)OC[C@@H]2CCC(=O)N2)c2ccccc2c1=O
",1.4879,0.83890855977,2.909449691711385
"CC1(CNC(=O)C[C@@H]([NH3+])c2ccccc2)COC1
",0.5124,0.814311917447,3.4461978815266594
"O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCN(Cc2cccs2)CC1
",2.7965,0.7905010072409999,2.5552320557441157
"Cn1ncc(NCCc2ccc(S(N)(=O)=O)cc2)c(Cl)c1=O
",0.7357,0.8469802634999999,2.266036434109834
"O[C@H](c1ccc(Br)o1)c1cscc1Br
",3.9478,0.8690821597149999,3.6285860234754015
"O=C(NC1CCCCC1)c1cc(Cl)ccc1[N+](=O)[O-]
",3.3107,0.670624371887,1.8820704239309036
"O=C([O-])CNS(=O)(=O)c1ccc2[nH]c(=O)cnc2c1
",-2.0487,0.704166030001,2.8235220204475944
"CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1OC
",2.40512,0.796108375775,3.404497388196509
"C[C@H]1C[C@H](C)CN(C(=O)CCNS(=O)(=O)c2cccc(Br)c2)C1
",2.622,0.8196324926430001,2.8895010707175413
"C[C@@H]1CCC[NH+](CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1
",0.4461,0.807943333386,4.050381765076235
"COc1cc(OC)cc(-c2ccc(C(=O)[O-])o2)c1
",1.3273,0.8235400835009999,2.4843194259919152
"CC(C)c1nn2ccccc2c1C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
",3.7654,0.660725502349,2.3873841231828177
"CCCn1c(C)nnc1S[C@H](C(=O)Nc1cc(C)ccc1C)C(C)C
",4.36876,0.713540140885,2.7840882437475845
"CNC(=O)NC(=O)[C@H](C)Sc1ccc(N)cc1
",1.205,0.564893745218,2.5313576126261346
"CCn1ccnc1S(=O)(=O)[C@H](C)C(=O)NCc1ccccc1
",1.3816,0.880660049489,2.8019563146130526
"NC(=O)CCCNC(=O)c1ccc(Br)cc1F
",1.5835,0.817986171192,1.8851160801683164
"O=C(CN1CCCOC1=O)NCc1ccco1
",0.7381,0.853544488092,2.2649337717934603
"CN(c1ccccc1)[C@H](C[NH3+])c1ccccc1
",2.106,0.8551503678479999,2.839881740672004
"CCCCOc1cccc(C(=O)NNC(=O)c2cccs2)c1
",3.0018,0.628755880233,1.8896266538900532
"O=C(Cc1ccncc1)NNC(=O)CN1CC[NH+](Cc2ccccc2)CC1
",-0.8278,0.609262046646,3.1464110640775544
"O=C(NCc1nnc2ccccn12)Nc1cccc(Cn2cncn2)c1
",1.6908,0.575929677378,2.3560644544986267
"C#CCOc1c(Cl)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC
",2.8571,0.624725333717,2.7015127746381804
"O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1csc(Cc2ccccc2)n1
",3.1851,0.626117765796,3.101294761074387
"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1cc(C(=O)NN)co1)CC2
",-0.8655,0.400258070067,5.459744079392603
"CCc1csc([C@@H]2CCC[NH+](Cc3ccn(C)c3)C2)n1
",2.0065,0.918711014837,4.690996683889218
"CC(C)CCO[C@H]1CCCC[C@@H]1NC(=O)c1cc(F)ccc1[N+](=O)[O-]
",3.8376,0.578323463417,3.0447241440493524
"C[C@@H]1CN(Cc2cccc(SC(=O)N(C)C)c2)[C@H](c2ccccc2)CO1
",4.4223,0.713967820982,3.2367412475578288
"CC(=O)N1CCc2nnc(C3CC[NH+](Cc4ccc(F)cc4)CC3)n2CC1
",0.7843,0.880867535369,3.4853904588794418
"Cc1cccc(OCCn2c([C@@H](C)NC(=O)[C@H]3CCCO3)nc3ccccc32)c1C
",4.0883400000000005,0.616839674542,3.029380564317829
"Cc1ccc(C)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1
",3.84586,0.64673802727,3.0256887065432228
"CSc1ccc(NC(=O)N2CCC[C@H]2C2CCCCC2)cc1
",4.9851,0.763289161665,2.5458951781061163
"COc1ccc(NC(=O)NCCc2ccccc2)cc1OC(F)F
",3.6608,0.789423415168,1.837392306252461
"COc1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc(OC)c1OCc1ccccc1
",5.0776,0.640793040384,2.8004228257452564
"CCCCC[C@H](C)CC(=O)N1CCC[C@@H]1c1ccc[nH]1
",4.2847,0.710745655418,3.1917946177158285
"Cc1ccc(NS(=O)(=O)Cc2cccc(N)c2)c(Br)c1
",3.28162,0.813092401635,2.102288942244586
"C#CC[C@@H](C)OC(=O)CCc1nc(C(C)C)no1
",2.0806,0.573406357708,3.2409222645721836
"CC(=O)NCC1CCN(C(=O)Cc2cccs2)CC1
",1.6653,0.919263612996,2.0989181742937486
"CC(=O)Nc1ccc(/C=C/C(=O)Nc2c(C)n[nH]c2C)cc1
",2.6368400000000003,0.7557391476049999,2.191769258826101
"CCC[NH+](C)[C@H](C)C(=O)Nc1ccc(C)c(F)c1
",1.38582,0.8252488390889999,3.8550583171422166
"Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.44406,0.8314819517859999,3.9138973776612436
"c1ccc([NH+]2CCCCCC2)c(NC2CCSCC2)c1
",3.0845,0.8794063016529999,3.7291027184683614
"CC[C@H](C)NC(=O)CCNC(=O)N1CCN(c2cccc(OC)c2)CC1
",1.8316,0.781361862447,2.449777028243925
"O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCc1ccc(F)cc1
",0.3941,0.41476566504,4.279940967445352
"C[C@@H](C/C([O-])=N/S(=O)(=O)c1ccc(F)cc1)NC(=O)c1ccccc1
",1.4818,0.626776391026,2.8846987887013533
"CCc1ccsc1CNC(=O)NNC(=O)COc1ccc(F)cc1
",2.359,0.69980542151,2.3494108582886604
"COc1cccc(C[NH+]2CCC[C@@H](Cc3noc(C)n3)C2)c1OC(C)C
",2.21142,0.8225296691399999,4.258628565645148
"C[C@@H]1CCCC[C@@H]1OCc1cc(N)cc[nH+]1
",2.1782,0.8527926503100001,4.359852821348133
"[NH3+]C1CCN(c2cc(-c3ccc4c(c3)OCO4)[nH]n2)CC1
",1.0161,0.87613626513,3.0974319579011524
"COc1ccc(OC)c([C@H]2Nc3ccccc3C(=O)N2C)c1
",2.9001,0.938549161625,2.586798140264923
"Cc1nn(C)c2ncc([N-]S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc12
",1.63592,0.855355889939,4.227345026761498
"CCn1c[nH+]c(S(=O)(=O)[N-]c2ccc(Br)cc2C)c1
",2.7871200000000003,0.850731677394,4.509568174293749
"COC(=O)c1c(NC(=O)C(C)C)sc(C(N)=O)c1C
",1.53652,0.826751408937,2.1718266515307967
"COc1ccc(CN2C(=O)Cn3cccc3[C@H]2C(=O)N[C@@H]2CCCC[C@H]2C)cc1
",3.2751,0.8309576429979999,3.4714351041384424
"C[C@H]1CC[C@H](C)[NH+]1CCN1CC[NH+]([C@@H]2C[C@H](C)CC(C)(C)C2)CC1
",0.8574,0.787473433709,5.961255106204987
"CCN[C@]1(C#N)CC[C@H]([NH+](CC(C)C)C2CC2)C1
",1.11408,0.750986533345,5.262389228741151
"COC(=O)[C@H]1CN(S(=O)(=O)N2CCOCC2)C[C@@H]1C
",-0.6957,0.6715024744779999,3.2822212725446427
"COc1ccccc1NC1CC[NH+]([C@H]2CCN(c3ccccc3)C2=O)CC1
",1.9599,0.85513415304,3.619503813672667
"Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(C(C)C)s3)CC2=O)cc1C
",3.26994,0.894931428961,2.7321302268284415
"C[C@@H](NC(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CC[NH+](Cc2ccccc2)C1
",2.0956,0.6960993005149999,3.9833294463512874
"CC1CCC(NC(=O)[C@H]2c3cccn3CC(=O)N2CCC2=CCCCC2)CC1
",3.9568,0.7559296028489999,3.399534547205953
"O=C(CC(F)(F)F)N1CCN(Cc2cc(Br)ccc2O)CC1
",2.7513,0.87135576329,2.2353579725713715
"Cc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1C1CCCCC1
",4.28224,0.465178577891,2.2945796055627192
"CCCN1C(=O)[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](O)c2ccccc21
",3.3412,0.666748395436,3.1207168300113004
"CC(C)(C)n1c(=O)c2ccc(Cl)cc2n1CC(=O)Nc1ccc(F)cc1
",3.9892,0.7257747380830001,2.4107005620530426
"CCN(C)C(=O)[C@H]1CSCN1C(=O)c1cnn(C(C)C)c1C
",1.7658200000000002,0.852996994873,3.314771147793208
"FC(F)COc1cc(C[NH2+]Cc2ccc3ccccc3c2)ccn1
",3.1423,0.713327553133,3.1406259908032053
"COc1cc(C[C@@H](C)[NH2+]Cc2ccc3c(c2)=C(C)[C@H](C)[NH+]=3)ccc1O
",-0.6317,0.6835439038259999,4.749591435019253
"CC/[NH+]=C(/NCC(=O)NCc1ccco1)N1C[C@@H](C)C[C@H](C)C1
",-0.0802,0.539882790645,3.888574646372656
"C[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F
",2.7736,0.32438892476,2.895552109680457
"C=CCNC(=O)CN(C)c1nn2c(=O)cc(CCC)nc2s1
",0.8419,0.7767061612039999,2.809148830074525
"CCc1nc2cc(CCCn3cc[nH+]c3)ccc2o1
",2.6386,0.701734797365,3.452387130337705
"O=C([O-])C[C@]1(C(=O)NC2CCCCC2)CC(c2ccc([N+](=O)[O-])cc2)=NO1
",1.0469,0.592041751877,3.427737534781672
"Cc1ccc(NC(=O)N2CCC[C@@H]2Cc2cccc(F)c2)cc1C(=O)NC(C)C
",4.51132,0.74564219122,2.604703035175626
"CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(C)c3C)n2)ccc1C
",4.38376,0.578724845089,2.699974253874736
"C[C@H]([NH2+][C@H]1C[C@H]1C)c1nc2cc(Cl)ccc2n1C
",2.2595,0.908719009257,4.190954063905987
"Cn1c(-c2ccc(Cl)cc2)nnc1S(=O)(=O)C[C@@H]1CCCO1
",2.0882,0.8544328390520001,2.9052060807115763
"CCN(CC)C(=O)[C@@H](C)N[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1
",2.81072,0.616561270625,3.00153448441133
"CCc1nn(C)cc1NC(=O)c1ccccc1OC(C)C
",3.022,0.90935381065,2.2581897742783235
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",3.02822,0.921217472269,3.9104015152861935
"O=C(COc1ccccc1Br)N/N=C/c1ccc([N+](=O)[O-])o1
",2.4794,0.478529397255,2.319865292670628
"C[C@@H]1Cc2cc(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2O1
",4.3993,0.694375066082,2.9926481972869112
"C[C@@H]1CCC[NH+](CC[C@@H]2CCC[C@]2([NH2+]C2CC2)C(N)=O)C1
",-0.5587,0.628973873803,6.007692570373306
"Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
",1.95012,0.598893716937,2.6331171583285813
"CSc1ccc2nc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccccc3)sc2c1
",5.0253,0.341466769919,2.335138794354343
"Cc1cc(=O)nc2c3ccccc3n([C@H](C)C(=O)NCc3ccc(F)cc3)n12
",2.97412,0.587818510902,3.0500551141214567
"Cc1ccc(-n2c(=O)c3ccccc3n3c(CCl)nnc23)cc1C
",3.38904,0.5160423520449999,2.3260861976551777
"CCOc1cccc([C@](O)(CC)C(C)C)c1
",3.3389,0.81243006035,2.655641528378604
"CC(C)[C@H]1CN(C(=O)c2nn(C)c3c2CCCC3)CCC[NH+]1CC1CC1
",1.4643,0.8933244547210001,4.361095589254637
"C[NH+]1CCCC[C@H]1C(=O)N1CCN(c2cccc(Cl)n2)CC1
",0.4508,0.8203839297050001,4.034981358227169
"CCN(CC)S(=O)(=O)N[C@@H](c1ccccc1)c1ccccn1
",2.3472,0.8527691858769999,2.686588710984527
"O=C(/C=C/c1ccc2ccccc2n1)NCCCn1cnc2ccccc21
",3.8042,0.409287186197,2.274820961838021
"CO[C@H]1CCC[C@@H]1OC(=O)CCCNC(C)=O
",1.0134,0.56620679416,3.003797157115245
"C[C@H]1Oc2ccccc2C=C1/C=c1/sc2nc([C@H]3COc4ccccc4O3)nn2c1=O
",3.0274,0.480455195671,3.678586556713816
"Cc1csc(N(C(=O)c2cnc(Cc3ccccc3)s2)C2CC2)n1
",4.30802,0.656729018759,2.5943786233880117
"CC(C)(F)C(=O)Nc1ccccc1OCC1CC1
",3.162,0.860311713364,2.1411768074675823
"CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)c3ccc4nsnc4c3)ccc12
",4.0826,0.529591656602,2.4798229254007746
"COc1ccc(C(=O)Nc2cccc(F)c2F)cn1
",2.6207,0.923813718545,1.8735511205927315
"[S-]c1n[nH]c(-c2ccc3ccccc3n2)[nH+]1
",1.3448,0.646478544769,3.6604286717476775
"COCCn1ccc2ccc(NC(=O)N3C[C@H]4CCC[NH+]4C[C@H]3C)cc21
",1.571,0.880671731518,4.4596344005331465
"COc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O
",2.9541,0.6824947786300001,2.3311829938103816
"COC(=O)c1ccc(C[NH+]2CCC(c3c[nH]c4ncccc34)CC2)cc1F
",2.4511,0.695449586208,3.455711760654589
"Cc1ccc(C)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
",4.61564,0.44927987707,2.21847327790892
"CN1C=C(C(=O)Nc2ccc(F)c(F)c2)C2=NC(=O)N(Cc3ccccc3)C(=O)[C@@H]21
",2.7046,0.83664930821,3.2370331476135945
"O=C(Nc1ccc(Br)cc1F)C(=O)N1CCOCC1
",1.3855,0.799806377669,2.0815072889526736
"O=C(CCc1nnc(-c2ccsc2)o1)N(CC1CCC1)c1ccccc1
",4.564,0.586894079239,2.4558412303543484
"CC(C)CNC(=O)CN1CCc2ccc(Cl)cc2C1
",2.4703,0.918276241036,2.0028297853242267
"COc1cccc([C@@H]2CC[NH2+]C[C@@H]2CC(C)C)c1
",2.4082,0.869898685172,3.954561597685202
"C[C@H](Nc1ccc(Cl)cn1)c1cc(F)ccc1N1CCC(O)CC1
",4.0083,0.8442016024310001,2.76525646314467
"CCNS(=O)(=O)[C@H]1CCN(C(=O)N[C@@H](Cc2ccccc2)C2CC2)C1
",1.7309,0.778292494896,3.2974147317225486
"CCC[C@@H](C)NC(=O)c1ccccc1C(=O)c1ccccc1
",3.836,0.797334236815,2.1351857333170337
"CC(C)(C)OC(=O)NNC(=O)c1ccccc1SCc1cccs1
",4.2099,0.604855975681,2.2591388889498347
"N#Cc1cccc(COc2ccc(NC(=O)Cc3ccc[nH]3)cc2Cl)c1
",4.2999800000000015,0.655020437292,2.2865784125405835
"O=Cc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1
",2.6112,0.559881467947,2.0336173475713717
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1c[nH]nc1-c1ccccn1)CC2
",1.5336,0.788675613266,5.388984445529601
"Cc1ccc(F)c(NC(=O)C(=O)NCc2ccc(Cl)cc2)c1
",3.04242,0.8443672914679999,1.7627155387756606
"CN(C)C(=O)c1ccc(NC(=O)COc2ccccc2CO)cc1
",1.8982,0.853949917242,1.7997214377443242
"CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
",0.2278,0.6448570303760001,3.5256131380487803
"Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccccc1CO
",3.10502,0.8373885309739999,1.9064146977151035
"Cc1ccc2nc(N3CCC(C(=O)NCC(C)(C)CO)CC3)nc(C)c2c1
",2.59774,0.8435227805650001,2.4340810387610983
"O=C(CCC(=O)c1cccs1)N[C@H]1CCCN(Cc2ccccc2)C1=O
",3.0184,0.7538786935449999,2.5879528680753285
"Cc1cccn2c(=O)c(C(=O)N3CC[C@@H](C)[C@@H](O)C3)cnc12
",0.8458200000000001,0.86031728606,3.1614970490936787
"CC[C@@](C)(NC(=O)NCC[S@@](=O)C(C)(C)C)c1ccccc1
",3.1582,0.832511642564,3.494728536472653
"C=CC[NH+](CC=C)CC(=O)Nc1ccc2c(c1)OCCO2
",0.6532,0.738000686216,3.5300420819706293
"Cc1ccc([C@@H](O)CN2CCN(C3=[NH+]CC(C)(C)S3)CC2)cc1
",0.60802,0.865599547691,3.67305112791686
"Cc1nc(C[C@@](C)(O)C[NH2+]C(C)(C)C)sc1C
",1.41534,0.865670239221,4.224508813599076
"COc1ccc(F)cc1NC(=O)C(=O)NCc1cccc([N+]2=CCCC2)c1
",2.5978,0.626157817955,2.8396770107890688
"CC1(C)CCCC[C@H]1n1cc(C#N)c([O-])nc1=O
",1.32988,0.756393257045,3.8744600981671606
"CCOc1cccc(CNC(=O)c2ccc3cnn(Cc4ccc(Cl)cc4)c3c2)c1
",5.0667,0.436394215888,2.059192865629436
"Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c3ccco3)c(=O)[nH]c2c1
",4.27212,0.5455997679169999,2.176065664320781
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NC[C@@H](C2CC2)[NH+](C)C)n1
",0.04632,0.797603578417,4.1547353025711145
"COc1ccc(F)cc1NC(=O)c1cc2c([nH]c1=O)CCCC2
",2.6537,0.910938621608,2.1816659268199885
"CC(C)(Cc1ccccc1)C(=O)NNc1cc(C#N)cc(Cl)n1
",3.31868,0.640040276252,2.6391900133584496
"C[C@@H](CC(=O)[C@H](C#N)c1ccc(F)cn1)Cc1ccc(Cl)cc1
",4.31928,0.759323715853,3.2575735295087505
"O=C1CCC(c2cc(Cl)ccc2O)=NN1c1ccccc1
",3.5767,0.898839352727,2.2634582358167847
"O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1C1CCSCC1
",-0.1521,0.7821832167530001,5.509906733770782
"CC[NH2+]C[C@H]1CCCO[C@H]1c1cnn(-c2ccccc2)c1
",1.9233,0.917783969916,3.935636077339295
"CC/C(=C/C(C)C)C[NH2+]CC(C)C
",2.1982,0.611276387397,4.321610790732809
"COc1cccc(C[NH2+]Cc2ccc(-n3ccnc3C)c(F)c2)c1OC
",2.60062,0.7060356909759999,3.065206620440792
"COc1ccc(C(=O)N2CCc3ccc(CNC(=O)Nc4ccc(F)cc4)cc32)cc1
",4.3589,0.618485625537,2.0314817502748252
"C=CCNc1ncc(C(=O)Nc2cc(-c3ncco3)ccc2C)s1
",3.95672,0.6413058593800001,2.6482602287391828
"CCOc1ccc(CC)cc1[C@@H]([NH3+])CC(=O)[O-]
",0.0707,0.781110092281,3.668084702927138
"COc1ccc(C=C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
",4.356,0.367712755681,1.8993425873977063
"O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1
",4.169,0.571050244223,2.3962113227952098
"NC(=O)C1CC[NH+](Cn2nc3n(c2=S)CCCCC3)CC1
",-0.12181,0.788632291045,3.9841428512014
"CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccccc2Br)C1
",2.7879,0.8133300880509999,3.1084702250032783
"CC[C@@](C)([NH3+])C(=O)Nc1ccccc1Cc1ccccc1
",2.6265,0.867707656858,2.8532369129942925
"COc1ccc([C@@H](O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
",2.9467,0.799036365319,2.673883522112302
"O=C(c1cccnc1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccsc1)CN2C(=O)C1CC1
",3.0098,0.812582608024,3.5833924587063244
"O=C(NC[C@H](O)c1ccco1)Nc1ccc(C(=O)NC2CC2)cc1
",2.0269,0.653903953684,2.5102958296605085
"COc1ccc(/C(N)=N/OC(=O)c2cccc(F)c2)cc1
",2.3116,0.405928813427,1.920598248854596
"C[C@@H]([C@H]1[C@H]([C@@H](C)[S@@](C)(=O)=S)C(C)(C)N(O)C1(C)C)[S@@](C)(=O)=S
",2.01,0.800268898265,5.423235592562086
"Cn1nc(-c2ccccc2)cc1C(=O)NCC#CCN1CCc2ccccc2C1
",2.8786,0.698495249727,2.5050924328334414
"Cc1n[nH]cc1C(=O)NNC(=O)C[NH+]1CCC[C@H]1C
",-1.45368,0.5337862508,4.959796805647242
"[NH3+][C@@H]1C=C[C@@H](C(=O)NCCC(F)(F)F)C1
",0.2416,0.67763994954,4.410163702261911
"CC1=C(C(N)=O)[C@H](c2cccs2)N2NC(c3ccccc3Cl)=NC2=N1
",2.8385,0.863630877379,3.0743343721014176
"Cc1ccc([C@H](C)[C@@H](O)C(=O)NC(C)C)cc1
",1.98402,0.842536032711,2.760443703760089
"O[C@H]1CCC[C@H]1CNc1nc(Cl)ncc1F
",1.842,0.803567532949,3.301347135729402
"CC(=O)NCCNC(=O)NCc1cc[nH+]c(N2CCCC2)c1
",0.0362,0.6665327249580001,3.1911145659779656
"C[C@H](Sc1nc2ccccc2[nH]1)C(=O)N1CCC[C@H]1c1cccs1
",4.4687,0.670631837144,3.0538855303051555
"CCc1nc(Cl)c(C)c(NC[C@@H]2CCCC[C@@H]2O)n1
",2.96382,0.826332476047,3.2649230756037024
"COCCOCCNC(=O)[C@H]1CCO[C@H]1C
",0.1906,0.651501544484,3.2474702126524795
"CCc1cnc(CCNC(=O)C[C@@H]2CCC[C@H](C)C2)s1
",3.5806,0.8496071027069999,3.1971363181206867
"CC(C)CC[NH+]1CCN(CN2C(=O)C(=O)N([C@H](C)c3ccccc3)C2=O)CC1
",0.7425,0.563153478487,3.9426283670613103
"OC1(CC2CC2)[C@H]2CCCC[C@H]21
",2.3376,0.6680297348550001,3.854112861617596
"Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)s1
",2.60784,0.687308003281,3.044946140596489
"NC(=O)C1CCN([C@H](c2ccccc2F)c2nnnn2C2CCCCC2)CC1
",2.6041,0.85065210936,2.8652969403683475
"CN(Cc1cccs1)C(=O)c1cc(-c2cccs2)nc2ccccc12
",5.2970000000000015,0.475178475339,2.17044196325778
"Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCCCC2)c1
",4.08862,0.7429896927130001,2.109871392297668
"Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@H](C)C(=O)OC(C)C)C2
",2.31084,0.8472729012639999,3.1986046864566404
"NC(=O)c1ccc(N(CC(=O)[O-])C2CCCC2)nn1
",-0.9256,0.7703339785240001,3.06023181725456
"O=S1(=O)N=C(NCC/C([O-])=N/c2ncn[nH]2)c2ccccc21
",-0.6762,0.5906965515529999,3.372037642901041
"CCCCn1nc(C(=O)N(C)C[C@@H](C)c2ccccc2)ccc1=O
",2.9191,0.778722496849,2.663264921981707
"CS[C@@H]1CCC[C@H](NC(=O)CCOc2cccc(C(N)=O)c2)C1
",2.3448,0.801501152429,3.0316532262543125
"O=C(c1cccnc1SC(F)F)N1CCC(NS(=O)(=O)c2ccccc2)CC1
",2.9794,0.71023280902,2.323065967252731
"CCn1c[nH+]c(S(=O)(=O)[N-]c2cc(C[NH3+])ccc2C)c1
",0.76652,0.8961099105529999,5.006995515671158
"NS(=O)(=O)c1ccc(CCNC(=O)Cc2coc3ccc(Br)cc23)cc1
",2.7441,0.615959434932,2.1915483514236183
"COc1cccc([C@@H](C)N2CC[NH+](CCC(=O)[O-])CC2)c1
",-0.9033,0.773733773264,4.2398705505431815
"CCOC(=O)[C@@]1(CC)OC12CCC(C)CC2
",2.6774,0.546106347523,3.9391290927115232
"C#CCCN(C)CCS(C)(=O)=O
",-0.0139,0.587238974835,2.853582256196919
"O[C@]1(c2cccs2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2
",4.4172,0.746548876422,3.386570606121066
"O=C(c1cnc2ncnn2c1[O-])N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1
",1.6078,0.575050532742,3.4115341462867383
"Cc1ccc(C(C)C)c(OCC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)c1
",2.96922,0.830762631251,3.0807727472364475
"COc1ccc(C2=NN(C(=O)COc3cccc4c3CCNC4=O)[C@H](c3ccc(C)cc3)C2)cc1
",4.04622,0.5693710678689999,2.935624140563217
"O=C1NC[C@@H](COC(=O)c2ccc3c4c(cccc24)CC3)O1
",2.2036,0.884692429303,3.0102583992599614
"COc1ccc(N[C@H](C)C(=O)Nc2cc(Cl)ccc2F)cn1
",3.3218,0.869828943974,2.462691497462989
"NC1=[NH+]c2nc3cc4c(cc3n2[C@H](c2cc(Br)ccc2OC(F)F)N1)OCCCO4
",1.7384,0.531758064149,4.006035958755939
"CS(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c1
",3.9861,0.8240449473029999,1.9240216917818904
"CSc1ncc2c([O-])c(C(=O)Nc3ccc(Cl)cn3)sc2n1
",2.7875,0.572520085059,2.9738459378319178
"CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
",-0.6638,0.777844916833,3.1073301201081724
"CCS(=O)(=O)Nc1ccccc1C/C=C1\Nc2ccccc2N1C
",3.394,0.856209673398,2.7350119895103795
"CCOc1ccc(-c2nc(-c3ccc4c(c3)=[NH+]C(=O)[NH+]=4)cs2)cc1
",-0.5902,0.6965380406530001,3.437145331462545
"O=C(NNC(=O)c1cccc2cn[nH]c12)c1cc(-c2ccccc2)on1
",2.2927,0.493082333572,2.3163011493826886
"C[C@@H]1CCN(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc21
",3.4416,0.909005363176,2.6960076790580274
"CCc1ccsc1C(=O)N[C@H](/C(N)=N/O)C1CC1
",1.5653,0.33028919038800003,3.1350670055454968
"CC[NH2+][C@H](Cc1c(F)cccc1F)C1=CCCCC1
",2.9596,0.781639962587,3.8462109888028513
"Cc1ccc(OCCCCn2c(CO)nc3cc(C)c(C)cc32)c(C)c1
",4.62148,0.6032297065760001,2.2032853377249886
"C[C@@H]([NH2+][C@@H]1CC=CCC1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1
",1.1453,0.767362879667,4.3178503992823325
"O=[N+]([O-])c1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
",3.3501,0.409468222962,2.3845792205736096
"CCC1(CNC(=O)N[C@@H](C)Cc2c(C)noc2C)CCC1
",3.1019400000000004,0.8359021797,3.118122399853552
"O=C(c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CC[NH+](C2CCCCC2)CC1
",1.7626,0.663684646368,4.024287642099415
"O=C(c1cc(COc2cccc(F)c2)[nH]n1)N1CCCCCC1
",3.144,0.929397476617,2.176748268955466
"CCCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
",3.3295,0.605218960186,2.985924265200852
"CN(CCCOc1ccccc1)C(=O)Cn1c(=O)[nH]c2ccccc21
",2.2571,0.6730052252009999,2.079466620792026
"COC(=O)c1cccc(CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1
",2.4404,0.685989073734,2.4022809005025945
"CCC[NH+](C)CC(=O)N1CCC[C@H](NC(C)=O)C1
",-0.9618,0.69855580944,4.1538859859020265
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nnc(-c2ccccc2Cl)s1
",4.0257,0.406876924541,2.722927371993864
"C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(NC2CCCCC2)s1
",4.0697,0.7136914184729999,3.0370802555798817
"CCc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc(OC(F)F)cc1
",3.9616,0.620765880686,2.3229968937750893
"[NH3+][C@@H]1C=C[C@@H](c2nc(C3CCC3)no2)C1
",0.9911,0.744117350135,4.483535357002519
"CC[C@H](NC(=O)c1scnc1C1CC1)c1ccc2c(c1)OCCO2
",3.6728,0.874543731866,3.074965975243826
"CNC(=O)CC1CCN(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)CC1
",0.4914,0.71106474208,3.70642175321018
"CC(=O)N1CCN(CC(=O)N2CCSc3ccccc32)CC1
",1.2894,0.833278429937,2.210576104439504
"Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NC1CCCC1)O2
",1.58082,0.915961259402,2.7865264977393465
"COc1cc(C)sc1C(=O)N(C)C[C@@H]1CCCO1
",2.31612,0.842939594364,2.9056911122958886
"O=C(CCc1ccsc1)N1CCC(OCc2cccnc2)CC1
",3.2835,0.802280649936,2.272033664376549
"COc1cccc(C(=O)NNC(=O)C(C)(C)C)c1OC
",1.5109,0.8307071360609999,2.0500783498181434
"C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3
",4.5063,0.35030337857199995,3.185779092732698
"Cc1ccc(C(=O)NCCc2ccc(O)cc2)cc1F
",2.81222,0.8937242556999999,1.6668781580288012
"CC1CCN(c2nnc(-n3cccc3CN3CC[NH+](C)CC3)s2)CC1
",0.8954,0.891829663432,3.60990139423776
"CC1(C)CCN(C(=O)[C@@H]2C[C@H](O)C[NH2+]2)C1
",-1.0585,0.613440627528,4.758513767927953
"O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(C(=O)N2CCCC2)C1
",2.0253,0.824521291785,2.6287967323047643
"CS(=O)(=O)Nc1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1
",1.9838,0.5733282828440001,1.95109939671176
"C/[NH+]=C(/NCc1csc(C(C)C)n1)N1CCN(c2cccc[nH+]2)CC1
",0.0588,0.6144775784300001,4.0703993130997205
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)c(C)o1
",1.8588,0.8626734073219999,2.885115756566183
"O=S(=O)([N-]c1cnc(N2CCN(c3cccc[nH+]3)CC2)nc1)c1ccccc1Cl
",2.6648,0.614804591694,3.8599682182245214
"Cc1ccccc1CCNC(=O)c1ccc(Cn2cccn2)cc1
",3.21232,0.746634729191,1.8646158809130944
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(NC(C)=O)cc1
",1.836,0.74316205392,2.5398999867503367
"C[C@@H](OC(=O)c1cnn(C)c1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
",1.9063,0.8676094470479999,3.4003249016520147
"CCCc1ccc(OCc2cnc(N)s2)cc1
",3.2568,0.86875909169,2.0970279633162243
"O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1C[C@@H]2CC=CC[C@H]2C1
",4.2895,0.735161623757,3.3056633580961763
"CS[C@H](C)CC(=O)Nc1cc(C(C)(C)C)sc1C#N
",3.99738,0.881251667755,3.581461860597722
"C[C@H]1CCCN(C(=O)Nc2cccc(OC(F)(F)F)c2)C1
",3.849,0.872800294996,2.4538177788846856
"COc1ccccc1NC(=O)CCNC(=O)c1csc2ncccc2c1=O
",2.4237,0.681299250429,2.1776006871127467
"COc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)n2)cc1
",3.24412,0.490002728705,3.346898149356361
"C[C@H]1CCC[C@@H](C(=O)[C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)C1
",4.75638,0.759126438714,3.7329456666735936
"C/[NH+]=C(/NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)NC1CCC(C)CC1
",-0.452,0.479352913196,4.076741572005552
"Cn1cc(CCN2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)cn1
",2.7274,0.830495386884,2.1786776003701083
"CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(C)c1C)S2
",4.90724,0.508574967188,3.393208095084701
"CC(C)Cc1noc([C@@H]2CC=CC[C@H]2C(=O)[O-])n1
",1.0678,0.755600428102,3.973452855603755
"CC(C)[C@@H](NC(=O)CCn1cccn1)c1cccs1
",2.8482,0.875882434312,2.7524750913669536
"c1[nH]c2c([nH+]1)C[C@@H](c1nc([C@H]3COCCO3)no1)NC2
",-0.3133,0.808827365268,4.989471378849432
"CC(C)n1ncc2cc(CN3CCO[C@H](C)[C@H]3C)c(Cl)nc21
",3.2748,0.799789052475,3.6256087767103238
"C[C@@H](C[C@@H]1CC[NH2+]C1)c1ccccc1
",1.7635,0.7532948517460001,4.0828721166173
"CN(Cc1cccn1C)C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",4.2909,0.722455049763,2.335222411542162
"C[C@@H]1CCN(S(=O)(=O)c2ccc(CCNC(=O)C(C)(C)C)s2)C1
",2.4834,0.878441647898,2.8490505362008847
"COc1ccc(NC(=O)[C@H](CC(C)C)N2CCCCC2=O)cn1
",2.4559,0.8736223059880001,2.772321209277808
"CCCS(=O)(=O)N1CCC[C@@H](C(=O)N(CC)c2ccccc2C)C1
",2.79972,0.785943270158,2.7404211895946915
"O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccs2)N1CCN1CCOCC1
",2.8710000000000004,0.652012700776,2.9697284320010238
"Cc1cccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1C
",5.06736,0.533340461527,2.076453634165693
"COc1cccc(N(Cc2nc(C)no2)Cc2nc(C)no2)c1
",2.28484,0.6853143655699999,2.555615297449359
"CCOc1ccc(OCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
",3.6648,0.359134838982,2.2216383138934326
"CC(=O)Nc1ccc(/C=C/C(=O)N(C)[C@H](C)c2cc(F)ccc2F)cc1
",4.1560000000000015,0.784742840483,2.6473611627665505
"COc1cc(CNC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)ccn1
",3.1439,0.847712914216,2.1623688177410165
"CNC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
",1.8849,0.457810718629,2.662122992776567
"COC(=O)c1ccc(NC(=O)[C@H](C)n2cnc3ccccc3c2=O)cc1
",2.3828,0.729402836317,2.3671344571164235
"CS(=O)(=O)NC[C@H](c1cccc(F)c1)N1CCOCC1
",0.7482,0.886507949364,2.6212114487283795
"C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C=O
",1.9458,0.664142559069,3.7443675678030224
"Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCC2)c1
",4.08372,0.698078988094,1.9294942288004575
"OC[C@H](N[C@H]1CC[NH+](C2CC2)C1)c1cc(F)c(F)c(F)c1
",0.5465,0.708310506752,4.7557943246051035
"Cc1cc(Br)ccc1NC(=O)CCCn1c2ccccc2c(=O)c2ccccc21
",5.64452,0.391673243024,2.0381750234674705
"Cc1nn2ncc(C(=O)NCCc3ccc(OCc4ccccc4)cc3)c2[nH]1
",2.91732,0.515678624999,2.49069009625741
"CCn1ncc2c(C(=O)Nc3cccc(F)c3)cc(-c3ccccc3)nc21
",4.5096,0.557001160251,2.0206502221930496
"C[NH+](C)[C@@H](CNC(=O)C[C@H]1C=CCC1)c1ccsc1
",1.4062,0.7664461389630001,4.3928552962132805
"CC[NH+]1CC[C@@H](N(C)Cc2ccc(OC)c(OC(F)F)c2)[C@H](C)C1
",2.0416,0.8244447337880001,4.349322861912651
"CS(=O)(=O)CCNc1ncc([N+](=O)[O-])cc1Br
",1.2088,0.652839772601,2.563380427994401
"C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
",4.5131,0.560364381408,2.632063076508226
"Cc1ccc(NC(=S)NNC(=O)COc2ccccc2F)c(C)c1
",2.83914,0.5822590803850001,1.9534778097305467
"C=CCn1c(C)nc2sc(CC)cc2c1=O
",2.5148200000000003,0.763747666759,2.5396058180056738
"COCc1cc(SCC(=O)[O-])nc(-c2ccncc2)n1
",0.527,0.577176813031,2.8927732852699797
"C[NH+]1CCN(Cn2cc(Br)cn2)[C@H](c2ccccc2)C1
",1.1747,0.922047839123,4.218272280706195
"CC(C)c1csc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)n1
",3.8189,0.8704165913169999,2.2556398175646795
"Nc1ccc(Cl)c(SCc2ccc(Cl)c(Cl)c2)c1
",5.5213,0.578826196991,2.035731733684223
"C[NH+](Cc1ccc(Cl)cc1Br)C1CCS(=O)CC1
",2.0283,0.888184614094,4.416766189218966
"O=C(Cc1cc(F)ccc1F)N[C@H](CO)c1ccccc1F
",2.4962,0.8903882312870001,2.5312912452561798
"CCC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)C1
",3.3728,0.621198970021,3.421092710469316
"Cn1c(CCNC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)nc2cc(F)ccc21
",3.1833,0.522820655104,2.468669936375869
"O=C(CN1CC[NH+](C[C@H]2CCCO2)CC1)N1CCCCCC1
",-0.2315,0.8054142332430001,3.8090761322481272
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)/C=C/c1cccc(F)c1
",3.5274,0.76305754918,2.7626485378652323
"C=CCNC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
",1.90924,0.6887305754549999,2.3392507750274127
"CCSc1cncc(N(C)C[C@H](C)O)n1
",1.4056,0.778704381971,3.4071041071716803
"CC(C)n1nc(-c2ccccc2)cc1NC(=O)C(=O)N(C)CC(F)F
",2.793,0.8382379635089999,2.699613679615556
"Cc1ccc(NC(=S)N(Cc2ccncc2)Cc2ccco2)c(C)c1
",4.69064,0.645507183438,2.1980916207920256
"CC[C@@H](C)C[C@@H](C)NC(=O)c1ccc(-n2cnnn2)cc1Cl
",2.8702,0.88075819305,3.067202471540085
"O=C(c1cccs1)N1CCc2nc([C@@H]3CCCN(C(=O)C4CCC4)C3)[nH]c(=O)c2C1
",2.536,0.815824712977,3.1732316653749013
"C[S@@](=O)c1ccc(CNC(=O)[C@@H]2SCCc3sccc32)cc1
",3.1323,0.908170179517,3.611959380205191
"O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(-n2ccnc2)nc1
",1.1797,0.697006906162,2.242536612725596
"CC[C@@H](NC(=O)Nc1ccc2c(c1)COC2)[C@H]1CN(Cc2ccccc2)CCO1
",3.5179,0.767630155176,3.2588738986443784
"C[C@H]1CC[C@H](C)N(C(=O)[C@@H](C)c2ccc3c(c2)OCCO3)C1
",3.2083,0.8291560841429999,3.2804024518790724
"CSC[C@](C)(O)CNC(=O)C(=O)Nc1ccon1
",-0.1567,0.664668248239,3.4771178689677886
"CNC(=O)[C@@H]1CNCCN1C(=O)C[C@@H]1CCCCO1
",-0.508,0.752653431273,3.1986860654440488
"COC[C@H](C)N1CCN(C(=O)c2cnn(-c3ccccc3C)c2)CC1
",1.97342,0.8381204102840001,2.697954957150172
"CN(C)S(=O)(=O)N1CCN(C(=O)NCCSc2ccccc2)CC1
",0.9123,0.6040812330950001,2.228431426263267
"Cc1ccccc1-c1nnc([S@@](=O)[C@H](C)c2ncc(C(C)(C)C)o2)n1C
",3.94482,0.66969649565,3.859291205099336
"N#CSCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O
",0.36308,0.421109287023,4.83490063284073
"COc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4[nH]3)n2)cc1OC
",4.4344,0.406710951235,2.1798907456970493
"Cc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](c4nn(C)c(=O)n4-c4ccccc4)C3)CC2=O)cc1
",2.63852,0.598813636252,3.2044528693782346
"CCCc1nc(CSc2ccnc3ccccc23)no1
",3.8626,0.644850134726,2.2967244003458043
"COCCOc1cc(C)ccc1NC(=O)c1nc(-c2ccccc2)cs1
",4.39602,0.601485217182,2.0609784125405817
"Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cccc4c3OCO4)cc2)n1
",2.72632,0.754540932428,2.3642313356175078
"C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O
",4.2643,0.56992434072,2.6547182273170247
"C[NH+](C)C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)CCCC2
",1.547,0.8534051433869999,3.7681009213846637
"COCC[NH+]1CCCC[C@@H]1c1cc(CO)[nH]n1
",-0.3417,0.6832586303039999,4.9989371417506705
"C[C@@H](NC(=O)C[NH+]1CC=C(c2ccc(Cl)cc2)CC1)C(=O)N(C)C
",0.6049,0.832323354376,4.120727967867593
"COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc2c1OCCO2
",3.62892,0.6446916858899999,2.3928107796517875
"Cc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
",3.75024,0.7456811642129999,2.0459371304614784
"O=c1c(Cl)c[nH]c2ccc(C(F)(F)F)cc12
",3.2003,0.75050090447,2.28141573831792
"COc1ccc(F)cc1NC(=O)N(CC[NH+](C)C)Cc1cccc(F)c1
",2.152,0.7936551739100001,2.8243198740790447
"NC(=O)c1cnc(N2CCC(OC[C@@H]3CCCO3)CC2)c(Cl)c1
",1.9983,0.891911342694,2.9183337529841022
"COc1ccc(Oc2ncnc(N(C)C3CC[NH+](C)CC3)c2[N+](=O)[O-])cc1
",1.2990000000000002,0.6082200620220001,3.414959362647739
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1
",4.6924,0.407081451579,2.067291610476392
"COc1ccc2nc(/N=C/c3ccc([N+](=O)[O-])cc3)sc2c1
",3.9637,0.400412974868,2.290187093450493
"COc1ccccc1[C@@H](NC(=O)[C@@H]1CCCO1)C(C)(C)C
",3.0776,0.915897580736,2.9915138988503767
"Cc1nc2cccnc2n1CCN1CCN(C(=O)Nc2cccc(F)c2)CC1
",2.72852,0.749810056435,2.2532913053464227
"CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncccn2)C1
",2.2880000000000003,0.900275478679,2.640581228948159
"OCc1cc2c(cn1)OCS2
",1.0159,0.69059352113,3.2058527401433836
"Cc1ccc(Cl)cc1NC(=O)[C@H]1CCC(=O)O1
",2.29252,0.8245342753,2.522393220681355
"Cc1ccc(Cn2cc(-n3c([S-])nnc3[C@@H](C)Cn3nc(C(F)(F)F)cc3C)cn2)cc1
",4.05374,0.391473055968,3.7202419956834887
"O=C(NC[C@@H]1Cc2ccccc2O1)c1cc(C2CC2)on1
",2.2855,0.93693317709,2.821108103709662
"C[C@@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc(-n2cnnn2)cc1
",0.0537,0.83932647725,4.4710966625048805
"Cc1ccc(NC(=O)[C@]2(C)Sc3ccccc3NC2=O)cc1Cl
",4.09002,0.7750534707160001,2.759889959277807
"O=C(CCn1cc(Cl)cn1)N1CCc2c(ncnc2N2CCOCC2)C1
",1.1381,0.806203278593,2.6951683558604227
"O=C(Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1cc2cccn2cn1
",3.978,0.547635876359,2.1972297668848846
"CCn1c(SCC(=O)NOC)nc2ccccc21
",1.8259,0.666154746903,2.151586466715896
"C[NH+]1CCN(C(=O)c2cnn3c2CCCC3)C[C@H]1C(=O)[O-]
",-2.6916,0.676708674522,4.7510044711652615
"CC(=O)Nc1ccc(NC(=O)[C@H](C)n2cnc3ccccc3c2=O)cc1
",2.5546,0.7546177372589999,2.375571127295558
"Cc1ccccc1CN(C)C(=O)c1ccccc1CSc1ncn[nH]1
",3.67762,0.6689185037250001,2.2801416207920284
"Cc1sc(=O)n([C@H](C)[C@@H](C)O)c1C
",1.46844,0.794767868767,3.763498550250036
"N[C@H](c1[nH]cc[nH+]1)c1ccc(F)c(F)c1F
",1.2942,0.756114002655,4.3591326651488105
"C[C@@H]1COC[C@@H](C)N1CCC(=O)Nc1cc(F)cc(F)c1
",2.4026,0.928105086715,3.133881007603692
"O=C(COc1cccc([N+](=O)[O-])c1)N1CCOc2ccc(F)cc21
",2.5383,0.633519531443,2.192690722542053
"CCC[C@H]1CN(C(=O)Nc2ccc3ccn(C)c3c2)CCO1
",3.2111,0.931585382026,2.8204418127215
"C[C@H]([NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2)[C@@H](C)C(=O)[O-]
",0.9292,0.825798020794,5.830885719457649
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](C2CCN(C(N)=O)CC2)C1
",0.1292,0.6892367217350001,4.532321395581782
"CCNC(=O)c1cccc(NC(=O)N2CCC[C@H](C)[C@H]2CO)c1
",2.061,0.79789055078,2.9301249718164435
"Cc1ccccc1[C@H]1C[C@H]1C(=O)Nc1cnn(CC(C)C)c1
",3.58972,0.893676380362,2.9729843004462406
"O=C(/C=C/c1cccc(C(F)(F)F)c1)NC1CCC(O)CC1
",3.1383,0.831032415806,2.25305551355498
"CCC1(CNC(=O)NCCc2ccccc2[N+](=O)[O-])CC1
",2.6267,0.596075774373,2.3457571482836297
"CO[C@H](C)c1noc(C[C@](C)(C(=O)[O-])c2ccccc2)n1
",1.0273,0.799694307006,3.7560555434127103
"COc1cccc(NC(=O)CS(=O)(=O)Cc2cccc(F)c2)c1
",2.3878,0.8787776590530001,1.922753234512296
"CC(C)Cc1ccc([C@H](C)[NH2+]Cc2ccc([O-])c[nH+]2)cc1
",1.5974,0.8684765933230001,4.751999885614891
"CN(C)c1ccc(C[NH2+]Cc2ccncc2)cc1
",1.4112,0.868615600077,3.042265425991915
"Cc1cc(C)cc(NC(=O)CNc2ccc(C(=O)NC(C)(C)C)cc2)c1
",3.88234,0.7390133884899999,1.97196665089378
"CCn1cnc(S(=O)(=O)NC2CC(Cl)C2)c1
",0.9511,0.835045239629,2.974013233845648
"COC(=O)N1CCC[C@H](Nc2cc(Br)cc(F)c2C(N)=O)C1
",2.3298,0.8517995064239999,2.8739010434907315
"CCC1(C)CCN(c2cc(C)ccc2N)CC1
",3.59372,0.7697732464229999,2.329754634213717
"Cc1nn(C)cc1CN(Cc1ccccc1)C[C@@H](O)c1ccsc1
",3.5258199999999995,0.6981456351690001,2.8665271792572025
"CC[NH+](CC)[C@@H](C(=O)[O-])c1cccc(C2CC2)c1
",0.2797,0.803073577406,4.202681762217397
"O=C(Nc1ccc2[nH]c(C(F)(F)F)nc2c1)c1cccnc1
",3.229,0.751425445478,2.2031690147549963
"Cc1nc2cc(NC(=O)C(=O)NCc3ccco3)ccc2o1
",1.98412,0.724495870653,2.2339783022417024
"O=C(NCCc1ccc(F)cc1)Nc1ccc(-c2ccccc2)nn1
",3.6469,0.7275773814390001,1.9028470212135231
"COc1ccc(C[NH2+]Cc2ncn(C)n2)cc1F
",0.2264,0.847427555192,3.485902303819969
"COC1CC[NH+]([C@@H]2CC[C@](N)(C(N)=O)C2)CC1
",-1.5846,0.591697746238,5.248167369881202
"CC(C)COC[C@H](C)NC(=O)NNc1cccc(F)c1F
",2.652,0.67605842294,2.9032786751571966
"CCCN(CCO)C(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",2.0677,0.849469717296,3.0519073773693166
"CCc1cc(C)cc(OCCOc2ccc(C=O)cc2)c1
",3.82772,0.554598179536,1.9393636204321696
"O=C(N[C@H]1CCCN(c2ncccn2)C1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.0457,0.739677904968,4.609015317024436
"COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OCC(N)=O)CO[C@H]23)cc1
",-0.1466,0.676315821841,3.573576767640815
"N#Cc1ncn(-c2ncnc3sccc23)n1
",1.14368,0.631527578205,2.905668933613472
"COC(=O)[C@H](NC(=O)[C@H](C)c1ccsc1)c1ccc(F)cc1F
",3.1603,0.839652531808,3.214096675113145
"O=C(CN1CCc2ccc(Cl)cc2C1)Nc1ccccc1[N+](=O)[O-]
",3.245,0.670517874876,2.0210818990126427
"C[C@H](NC(=O)CCn1cnc(C2CCC2)cc1=O)c1ccccc1
",2.7783,0.882814251132,2.6803062369003268
"COCCN/C(CC12CC3CC(CC(C3)C1)C2)=[NH+]\N
",0.1817,0.224240167283,4.545921257220543
"CN(C[C@@H]1CCOC1)C(=O)Nc1ccc(-c2csnn2)cc1
",2.7053,0.9366956591,2.915561524259962
"C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)c2C#N)C1
",4.97438,0.44188292112,3.440237782702267
"O=c1ccc2ccc3c(c2o1)OCO3
",1.5217,0.596339976791,2.4037871522962657
"N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
",0.64158,0.807719849682,2.7491931397511813
"NC(=O)COc1cccc(CNC(=O)Cc2cc3ccccc3[nH]c2=O)c1
",1.2511,0.591353698076,2.096312974825034
"COc1ccccc1-c1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)n1
",4.1958199999999986,0.452568872513,2.3102024215212253
"C[C@@H](C1CC1)[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",1.4999,0.6230869230489999,3.8973417313626912
"COc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCCCC2)cc1OC
",4.212280000000002,0.4330767850940001,2.32001497244038
"Cc1ccc2c(c1)=C1CCC[C@@H](C#N)[C@@H]1[NH+]=2
",-0.4482,0.643805866274,4.6692993096424456
"CC(=O)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)C)cc1
",2.4919,0.8303416990729999,3.0467498680753278
"O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NCc1cccs1
",4.3893,0.473942811797,2.1642092540643727
"CC(C)(C)c1ccc(OCCCC(=O)n2ncc(C#N)c2N)cc1
",3.13388,0.8404816464429999,2.4442020347592504
"COc1cccc(N2CCN(C(=O)Cn3nc(-n4cccc4)c4c(C)cc(C)nc43)CC2)c1
",3.19624,0.465929093682,2.6014484947908323
"CCC(=O)N1CCC[C@@H]1[C@H]1CCCC1=O
",1.7566,0.699753466436,3.0616922187454265
"Cc1ccc(C)c(OC[C@H](O)Cn2cnc3ncccc3c2=O)c1
",1.84824,0.779586714818,2.74033949481888
"CN(c1[nH+]cccc1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)C1CCCCC1
",0.5762,0.7392790928569999,3.3890326079667785
"CC(=O)c1cccn1Cc1cccc(F)c1F
",3.0172,0.741339899371,2.251526810973127
"Cc1nc(-c2ccc3c(c2)CCN3C(=O)C[NH+]2CC[C@H](C)[C@H](O)C2)cs1
",1.29322,0.86351070955,4.401707356874104
"CC[C@H](NC(=O)CC1=C(C)N=N[C@H]1C)c1ccc(Br)cc1
",4.5348,0.796559542235,3.5483083285585995
"CCOc1c(Cl)cccc1NC(=O)NCCc1nnc2n1CCC2
",2.6406,0.836775285109,2.393914409341189
"CC1(C)CCCN(c2cncc(C(=O)[O-])n2)CC1
",0.8566,0.788087493807,2.9497938875303764
"[NH3+]C1CCN(S(=O)(=O)c2ncccn2)CC1
",-1.1284,0.7008102259639999,3.3765177061175637
"Cc1cccc2c(N3CCCC3)ncnc12
",2.53842,0.727317739861,1.9709062494890848
"C[NH+](C)Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1
",0.2399,0.8184427951629999,3.307800732392593
"NC(=O)CSc1nc(Cl)cc2ccccc12
",2.4656,0.674016027317,2.210726936886793
"NC(=O)CCCCNC(=O)[C@H]1C[C@@]12CCCc1ccccc12
",2.0524,0.792873931664,3.5740954181575173
"CCCn1c(C[C@](C)(O)C[NH2+]C)nc2ccccc21
",0.933,0.825654038889,3.5337909113959802
"CCCN(Cc1ccccc1O)C(=O)Nc1ccc(C#N)c(Cl)c1
",4.3613800000000005,0.8106267801279999,2.170186650143865
"C1=C[C@H]([C@@H]2Nn3c(nnc3-c3ccccc3)S2)N=N1
",2.2685,0.910480113524,4.2152872800189485
"COc1cc2c(cc1OC)[C@@H](CCO)[NH2+]CC2
",0.2468,0.809300472005,3.827883114298377
"Cc1ccc(C)c(NC(=O)COC(=O)c2ccccc2O)c1
",2.8045400000000003,0.8457842314949999,1.7029183130505636
"Cc1nc([C@H](NC(=O)c2ccoc2C)c2ccc(Cl)cc2)no1
",3.45224,0.774646505785,2.9196882876801737
"CCc1cnc(CN(C)C(=O)c2ccc(SC(F)F)cc2)s1
",4.2924,0.7040943871299999,2.537210368536062
"Cc1cccc(C(C)(C)NC(=O)NCCc2cccc(C(N)=O)c2)c1
",2.87092,0.750098321751,2.1434786609258065
"CCOC(=O)C1(C)CC[NH+](C[C@H](O)c2cc(C)cc(C)c2)CC1
",1.58494,0.8174100909450001,4.105238448288797
"C[C@H]1CCC[C@@H](C)C1NC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1
",2.1486,0.868726656004,3.451212238257068
"CN(C)C(=O)Sc1cccc(CNC(C)(C)C(=O)N(C)C)c1
",2.4167,0.845723137348,2.7184920574520093
"CC[C@H](NC(=O)c1ccccc1F)C(=O)N1CCOCC1
",1.1929,0.918485863024,2.381141736983862
"C[NH2+][C@H](C)C[C@H](C)c1cscc1Br
",2.5859,0.857364314904,4.991357970829457
"C[C@H]([NH2+]C1CCN([C@H](C)c2ccncc2)CC1)C1CCCCC1
",3.1392,0.892813471826,3.917873680197614
"Cc1cnc(C(C)(C)NC(=O)c2ccc3[nH]c(=S)oc3c2)s1
",3.92041,0.688934620434,3.0355901919912966
"COc1ccc2c(c1)C=C(C(=O)Nc1cccc(-n3cnnc3)c1)CO2
",2.6904,0.7808738617569999,2.5354857647673055
"COc1cc(OC)cc(N2CC[C@@H](C(=O)NCCc3ccccc3)C2=O)c1
",2.4156,0.762463259612,2.5673593024876507
"Cc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccc(Cn2ccnc2)cc1
",1.81722,0.68041814168,2.124058755360288
"Cc1c(C(=O)COc2ccc(F)cc2)c([O-])n(C(C)C)c(=O)c1C#N
",2.0837,0.777987185572,2.8136307998965044
"COCCSc1ccccc1C(=O)N1C[C@H](C)O[C@@H](C)C1
",2.6745,0.616583755354,2.919174744959264
"Cc1cc2c(cc1C)O[C@H](C(=O)N1CCc3c(sc(N)c3C#N)C1)C2
",2.70722,0.850868241897,3.2272030983047935
"CCc1c(Cl)nc(C)nc1N1CC[C@H](Cc2cnn(C)c2)C1
",2.8033200000000003,0.807860845767,3.143172333813312
"COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1I
",1.5749,0.410820261999,2.21788868634296
"Cc1ccc(C(=O)N/N=C\c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cn1
",3.28132,0.21729277122,2.216376295181629
"CCc1ccc([C@H](CO)NC(=O)c2ccc(F)cc2F)cc1
",2.9906,0.882901785584,2.337408773629445
"CN(CCc1cccs1)C(=O)c1cccn1CC(=O)[O-]
",0.6142,0.7977495814830001,2.918711399787042
"CCc1ccc([C@H](Cc2ccc(F)c(F)c2)[NH2+]C)cc1
",3.0042,0.855279064957,3.199419415761346
"CC[C@H](CCO)C[NH2+]C[C@@H]1Cc2cc(F)ccc2O1
",1.1012,0.787933500455,4.14899888595687
"O=C1N=C(CCl)N=C2SCC(c3ccco3)=C12
",2.356,0.773072994243,3.7600668958122987
"Cc1ccc(NC(=O)[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1Cl
",3.98232,0.810698075089,3.8565502529352016
"CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O
",2.3365,0.389005288228,2.4492756433098144
"C[C@@H]1CC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)C[C@@H](C)O1
",1.5537,0.887216824891,4.187207384103531
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccccc1C
",3.59112,0.661366310283,3.189296005290987
"CC(C)NC(=O)CC[NH2+]Cc1cnn(C(C)(C)C)c1
",0.6162,0.755852984926,3.6329810702213496
"CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1
",4.7603,0.5897475186869999,2.7823622925046716
"CO[C@H]1CCCC[C@@H]1[NH2+]C1COC1
",-0.0938,0.6885947598409999,4.661586851138338
"CCc1ccc([C@H](COC)NC(=O)Nc2ncnn2C)o1
",1.4797,0.849219149381,3.3801605114297546
"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1cccn1-c1ccccc1
",4.48588,0.6945722678740001,2.8651937179830136
"CC(C)NC(=O)CCN1CCN(C(=O)c2cccc(F)c2)CC1
",1.4982,0.902695112715,1.8738222248969123
"CCN(CC)c1ccc(Cc2ccc(OC)cc2OC)cc1
",4.1408,0.7372680973829999,1.8715000321247215
"CC/[NH+]=C(/NC[C@@H](C1CC1)[NH+](C)C)N1CCC(C)CC1
",-1.3125,0.45657099483,4.833715929247859
"Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O
",2.1929,0.773174464981,2.221369167626383
"C[C@@H](CNC(=O)N(C1CC1)[C@@H]1CCCc2ccccc21)N1CCOC[C@@H]1C
",3.3472,0.8472864513609999,3.6482136221582575
"Cc1cc(C(=O)N2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)c(C)s1
",1.88814,0.843276925889,3.8141532105467486
"Cc1cc(C)n2c(CN3CCS[C@@H]4CCCC[C@@H]43)cnc2n1
",3.20614,0.8388988070919999,3.8459027867985975
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(OC)c(C)c1
",3.24702,0.643947723089,2.7778307755077147
"Cc1cccc(C2=CCN(C(=O)N[C@@H](C)CO[C@@H]3CCOC3)CC2)c1
",2.98772,0.884285959042,3.3190133580961745
"C=CCS(=O)(=O)/N=C(\[O-])c1cnn(CC(C)C)c1C
",0.47022,0.440302327744,3.6196107896783634
"Cc1cc(NC2=C(C#N)[C@@H](NS(=O)(=O)c3ccc(F)cc3)N=N2)ccc1F
",3.1907,0.8067792530069999,3.3279213404496892
"CS(=O)(=O)c1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1
",2.934,0.667587801879,2.6879668737612707
"CCN1CCO[C@@H](c2noc(C(C)=O)n2)C1
",0.6654,0.71659054551,3.2842700078061515
"CC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1C
",1.80772,0.85469229891,2.515405126771604
"CC[C@@](C)([C@@H]([NH3+])C1CCCC1)N1CCOCC1
",1.288,0.814671664373,4.00451043452932
"COC(=O)c1sc(C(=O)OC)c2c1OCCO2
",1.0925,0.749229663903,2.642860362527953
"C[C@H]1C[C@@](O)(c2ccccc2F)CS1
",2.5387,0.770282938731,3.5671253999193624
"C[C@@H]1CCCC[C@H]1NC(=O)C1CN(S(C)(=O)=O)C1
",0.5727,0.833752807692,2.9480890863729865
"Cc1ccccc1CN(Cc1cccnc1)C(=S)Nc1cccc(Cl)c1Cl
",6.096019999999998,0.506331734252,2.1824810067930667
"COC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(S(N)(=O)=O)ccc21
",0.9966,0.801311837173,2.624578508903914
"O=[N+]([O-])c1ccc(-c2nc(=S)c3c(n2-c2ccccc2)CCCC3)cc1
",5.05579,0.355705513684,2.3764510279252
"O=C(C=C1CCSCC1)N[C@H]1CCN(c2cccc(Cl)c2)C1
",3.4883,0.8384923270929999,3.2035745050291933
"COC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
",3.9723,0.277693123994,2.364636612725596
"COc1cccc([C@@H](CNS(=O)(=O)c2cccc(Cl)c2)[NH+]2CCCC2)c1
",2.0469,0.757377048979,3.676797217347677
"CC(C)c1cccc2c1OCCC[C@@H]2[NH2+][C@H]1CCO[C@]2(CCSC2)C1
",3.6418,0.868088694172,5.226668773486877
"CCCC(=O)N[C@H]1CCCN(C(=O)[C@H](C)c2cccs2)C1
",2.7589,0.904045307036,3.070862880552484
"Cc1cccc(OC[C@H](C)NC(=O)C(=O)Nc2cccnc2Cl)c1
",2.56562,0.641759561217,2.5837941986751645
"Cc1cccc(OCC(=O)NCc2ccc(N3CCOCC3)cc2)c1
",2.5268200000000003,0.876531940439,1.8358126692641024
"CC1(C)CC[C@H](CNC(=O)CCc2nc(-c3ccoc3)no2)c2ccccc21
",4.2336,0.665124116798,3.1671943762657837
"Cc1cccc(OC[C@@H](C)NC(=O)c2ccncc2Cl)c1
",3.24072,0.907658418571,2.4358880212081133
"COCCCN1C[C@@]2(CCCN(c3cccc(C(C)C)[nH+]3)C2)CCC1=O
",2.8696,0.7274500274519999,4.393319207185954
"Cc1cccc(C)c1NC(=O)CS[C@H](C)c1cc(F)ccc1F
",5.01454,0.79707805814,2.6051527340030827
"CCn1c(COC(=O)C2C3CC4CC(C3)CC2C4)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.1926,0.572930706965,3.8146177389290887
"[NH3+]C[C@H]1CCCC[C@H]1N1C(=O)CCCC1=O
",0.3262,0.703793514295,3.7698640588063266
"CCOC[C@@H]1CCCN(C(=O)NCCC2CC[NH+](CC)CC2)C1
",1.1494,0.746508590845,3.99078550123585
"O=C(COc1ccccc1F)NCC#CCOc1ccc2cccnc2c1
",2.9513,0.677084122132,2.3391995743015084
"COc1ccccc1CCNC(=O)C1=CN(C)[C@H]2C(=O)N(c3ccccc3)C(=O)N=C12
",2.1596,0.778997994428,3.2359777535427363
"C[NH+]1CCN(C(C)(C)C(=O)NCc2cc[nH+]c(N3CCCCCC3)c2)CC1
",0.1062,0.788468550491,4.239372115684175
"C=CCn1c(=O)c(=O)n(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21
",2.0967,0.410409862668,2.3519037295225065
"CCOc1cc(CNn2cnnc2)cc(Cl)c1OC
",2.0825,0.882617931933,2.5932284307040057
"Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CC[NH+](C)CC1
",1.41382,0.631139788582,3.477783147613594
"COc1ccc(NC(=O)C(=O)NC2CCC(c3ccccc3)CC2)cc1
",3.4763,0.809962876892,1.8720559510021229
"O=c1c2cnc3nc(-c4ccccc4)nn3c2ccn1CCS
",2.036,0.588821236122,2.606001770677624
"CCOC(=O)c1ccc(C)cc1OCC
",2.57042,0.71164002609,1.5980490662710842
"CCC[NH+]1CCC[C@]2(CC1)C[NH+]=C(N)N2c1ccccc1
",-0.8805,0.708877492283,5.618634885150001
"Cc1cccc(NC(=O)COc2ccc(Br)cc2)c1
",3.77502,0.90335645543,1.509384840960415
"COc1ccc(N[C@H]2CCC[NH+](CC(=O)Nc3ccc(C)cn3)C2)cc1
",1.49652,0.741695514948,3.853929688306271
"COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c(OC)c1
",2.6710000000000003,0.539581917728,2.3835378535566214
"C[C@H]([NH3+])[C@H](Sc1cc2ccccc2[nH]1)c1ccc(Cl)s1
",4.3466,0.659929321354,3.968384091400038
"CN[C@]1(C(N)=O)CC[C@@H]([NH+](C)CCCOC)C1
",-1.4664,0.50729620982,5.046679412642483
"C[C@@H](C[C@@H](O)c1ccccc1)NC(=O)c1nc(C2CC2)n2ccccc12
",3.4537,0.7009170963789999,3.1229034097199904
"Cn1ccc2c(/C([O-])=N/S(=O)(=O)c3ccc(C#N)cc3)cccc21
",1.54578,0.539118119648,2.8011352150118327
"Cc1ccccc1OCCNC(=O)N1CCN(c2ncccc2C#N)CC1
",2.1723,0.8241692460860001,2.1942064352108015
"Cc1nnc(NC(=O)C[NH+]2CCCC[C@@H]2Cn2cccn2)s1
",0.11912,0.84164496777,4.466033075260135
"CCCC(=O)Nc1cccc(CNC(=O)c2cccc(F)c2Cl)c1
",4.1477,0.791855219832,1.901614663921132
"CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(F)c1
",2.7969,0.6450508915850001,2.632801711838777
"CC[NH2+]C[C@@H]1CCCC[NH+]1Cc1ccccc1
",0.2073,0.7446956037639999,5.039225549913935
"C[C@@H]([NH2+]C[C@H]1CCCS1(=O)=O)c1cccc(OC(F)(F)F)c1
",1.7868,0.896748009553,4.288885094490906
"CCCN(CC1CC1)c1nc(C(C)C)c(C[NH3+])s1
",2.6348,0.8231851667290001,3.4344047509526687
"CCOC(=O)C(C)(C)N(C)Cc1cccc(Br)c1O
",2.9282,0.8361877128409999,2.591622481986056
"CCc1nncn1CCNC(=O)N1CCC(Oc2ccc(C)c(C)c2)CC1
",2.71034,0.843466892642,2.533583504295564
"C[NH+](C)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
",1.2853,0.803081738638,3.9796796244219017
"C[NH+](Cc1ccccc1F)Cn1nnc2ccccc2c1=O
",0.603,0.781925312535,3.406846208325895
"COC(=O)[C@H](C)[C@@H](NC(=O)[C@@H](C)n1cncn1)c1ccccc1
",1.5057,0.824196904635,3.3063548090433197
"COc1ccc(-c2n[nH]cc2C(=O)Nc2ccc3c(c2)OCCO3)cc1
",3.1088,0.7446601335519999,2.3762823234717576
"CC[C@@H](NC(=O)N1CCC(OCc2ccccc2F)CC1)c1c(C)noc1C
",4.2724400000000005,0.768360036462,3.021279651609285
"C[C@@H](CCC1CCCC1)NC(=O)N[C@H](C)c1ccc(NC(N)=O)cc1
",3.8963,0.582536129961,2.8612648416126585
"Cc1cc(CC(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)on1
",1.30502,0.6804236518889999,3.27840003867454
"Cc1ccccc1-c1cnn(Cc2ccc(Br)cc2)c1
",4.66932,0.6531982376950001,1.8610688457893156
"N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
",1.65458,0.7462282769349999,2.0233417321505516
"Cc1ccccc1COC1CCN(C(=O)CNC(=O)C(C)(C)C)CC1
",2.66492,0.888209896619,2.2320860187853384
"CCCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCN(Cc3ccccn3)CC1)C2
",-0.6904,0.745756114941,4.3538866839580885
"C#CCOc1cc(F)ccc1NC(=O)Nc1cc(CCC)nn1C
",3.1677,0.788208063753,2.560778383783358
"c1ccc(-c2nnn3c2nc(N2CCN(c4ncccn4)CC2)c2ccccc23)cc1
",3.0611,0.448801257818,2.428086333875351
"O=C(NCCc1ccc[nH]1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1
",2.1547,0.8497995528300001,2.6222626316481623
"Cc1occc1C(=O)N/N=C/c1ccc2c(c1)Cc1ccccc1-2
",3.92312,0.444469466486,2.3113996171768303
"COCc1ccccc1C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
",4.2438,0.7367776493529999,2.30422038015192
"O=C(C[C@H]1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21)N1CCc2ccccc21
",3.3475,0.442244542138,3.1077422326701347
"C[C@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccncc1
",4.2799,0.700857842448,2.21048560319716
"CC[C@H]1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC[NH+]1C
",0.6972,0.7834823152439999,4.5962162861182785
"CN1C(=O)c2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)cc2C1=O
",1.5682,0.847155701099,1.9861254443214376
"CCc1ccccc1-n1c2c(cc(C#N)c1=O)C(=O)CC(C)(C)C2
",3.42668,0.833862218962,2.5887118249690406
"Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(O)c1
",2.4880400000000003,0.8877324268619999,2.668457339887663
"Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)CCCC5)C3)s2)cc1
",4.54592,0.535055476021,2.9139562198572886
"C/C(=N/NC(=O)Cn1nccc1C)c1ccc2ccccc2c1
",2.88512,0.590230006736,2.198875437309498
"COc1cc(NN)ccc1C
",1.28922,0.501228501205,1.8122064901433848
"C[C@H](O)C[C@H]1CCC[NH+]1CC1(CN2CCOCC2)CCCCC1
",1.0873,0.777706172508,4.6516474073498655
"CC[C@H](C)C[C@H](C)NC(=O)c1nccn1C
",1.9746,0.8337481434690001,3.1874505346560578
"Cc1cc(NC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c2ncccc2c1
",3.47822,0.868894474158,3.637483515964481
"COCc1cc(C(=O)Nc2n[nH]c(-c3ccoc3)n2)no1
",1.4514,0.736345807878,2.8078128512014007
"Cc1ccc([C@@H](C)[NH2+]C2CCN([C@H](C)c3ccncc3)CC2)cc1C
",3.5484400000000003,0.8827207554459999,3.8142470796563046
"CC(C)n1c([C@H]2CCCN(C(=O)Nc3ccncc3)C2)nc2ccccc21
",4.4237,0.716803202409,2.756751517964481
"CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Cl)c2)n1
",4.7132,0.449639325274,2.6817536707472414
"Cc1nc(-c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cs1
",4.47722,0.521920118148,2.0247199510021225
"O=C([O-])CC[C@H](O)c1cncn1C1CC1
",-0.2185,0.751060350994,3.7048605799671774
"CC[C@H](CCCl)C[NH2+]Cc1ccc(Cl)s1
",3.12,0.721402108198,4.319330695217781
"O=C(NCCCC(=O)N1CCCc2cccc(OC(F)F)c21)c1ccccc1
",3.7774,0.712867170104,2.265496967739587
"C[C@H](CCCO)NC(=O)c1cn(-c2ccccc2)nn1
",1.1581,0.8384537904289999,2.5729613764322536
"C[C@H](NC(=O)[C@@H](C)OC[C@@H]1CCCCO1)c1ccc(F)c(F)c1
",3.1162,0.861866305785,3.133362260966397
"Cc1c(Cl)cnn1CN1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",3.36952,0.8221258087659999,3.1070362193410648
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1cc(=O)[nH]c3cc(F)ccc13)C2
",0.9952,0.771577434105,5.127967627371833
"O=C(CCc1csc(NC(=O)c2ccco2)n1)NCc1ccccc1
",3.2374,0.6705705494049999,2.040115514364208
"CC[C@H](C#N)NC(=O)c1cc(COc2cccc(C(C)=O)c2)on1
",2.48818,0.782475012086,2.8694072870792984
"Cc1csc(N2CCCN(C(=O)C(=O)Nc3ccc(Cl)c(F)c3)CC2)n1
",2.92142,0.7856326084649999,2.344821481033735
"CCS[C@H](C(=O)N(C)Cc1nc(C(F)(F)F)cs1)C(C)C
",3.898,0.761534091715,3.4495355025403387
"C[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",0.688,0.657933806214,4.029566069012864
"CC(C)(C)C(=O)N1CCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)CC1
",3.3617,0.8454295539929999,2.9944938529883234
"CC(C)[C@@H](C)[NH2+]Cc1csc(-c2ccc(F)cc2)n1
",3.0571,0.8849273042560001,3.5060620289576634
"CN(C)c1ccc(CCCNC(=O)N(C)C2CCC2)cc1
",2.8791,0.811008587555,2.0791399069043184
"CCC(=O)N(C)Cc1ccc(OC)c(F)c1
",2.2027,0.7880766135330001,1.8436808545969896
"COc1ccc(C(=O)N[C@@H](C(=O)Nc2ncc(C)s2)C(C)C)cc1
",2.85322,0.83574948471,2.422054056727559
"O=C(Nc1cccc(Oc2ccccc2)c1)c1cnc2nc([O-])[nH]c(=O)c2c1
",2.4363,0.566706795897,2.5705118181669366
"CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1nccs1
",2.7167,0.874467630385,3.1592278181824813
"Cc1cccc(C(=O)N(C)[C@H](C)c2ccccc2Cl)n1
",3.87662,0.8309112445929999,2.487331593583523
"C/C(=N\NC(=O)c1ccccc1O)c1cccc(O)c1
",2.2518,0.592017270991,1.9792053558309988
"CCc1ccc(-c2n[nH]c(SCc3cc(=O)n4ccsc4n3)n2)cc1
",3.3958,0.534987151566,2.6426735754811737
"Cc1ccc(NC(=O)N(C)Cc2ccccc2Br)c(C)c1
",4.72984,0.8175176311660001,1.8648348671165191
"CC[C@@H](NC(=O)NC[C@H](C)c1ccsc1)c1nc2ccccc2[nH]1
",4.1784,0.604228599749,3.1772348088526936
"Cc1cc2oc(=O)cc(CN3CCCC4(C3)OCCO4)c2cc1C
",2.74874,0.788906354162,3.119159286280613
"NC(=O)C1([NH2+]CCOc2ccc(Cl)cc2)CCCCC1
",1.4704,0.788564439551,3.1931716658367817
"Cc1cn2c(CC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)csc2n1
",-1.13778,0.763891406156,3.792045225003277
"Cc1nc(-c2ccccc2)sc1CC(=O)NCCC1=CCCCC1
",4.66772,0.742237749754,2.33297192486914
"COC(=O)[C@@]1([NH2+]C2CC2)CCC[C@H](OC[C@@H]2CCOC2)C1
",0.6197,0.743874891964,4.661492069963193
"Cc1ccccc1OCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
",2.93052,0.707860377701,2.024800533951854
"O=C(NCc1ccccc1F)[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2cccc(F)c2)C1
",4.5271,0.613573230557,2.8269821419074432
"CC(=O)Nc1cccc(OCC#CCNS(=O)(=O)c2ccc(Cl)cc2)c1
",2.6591,0.7372561780429999,2.2554075716554434
"Cc1ccc(F)c([C@]2(O)C[C@@H]2C)c1
",2.36152,0.7036072932549999,3.051996781430621
"COc1cc2c(cc1CN1CCC[C@@H](c3nnsc3S(C)(=O)=O)C1)OCO2
",2.0585,0.7417642623909999,3.254026035754383
"COC(=O)c1ccc(Cl)c(-c2ccc(C(=O)[O-])c(F)c2)c1
",2.2962,0.817465475135,2.331731069824881
"Cc1nc(CN2CCN(c3nccs3)CC2)cs1
",2.23022,0.865041492751,2.281810491303961
"C[NH2+]C[C@]1(c2cccc(OC)c2)CCC[C@H]1C
",1.9462,0.851113509781,3.9279152422216272
"CN(C)c1cccc(CNC(=O)NC2CC[NH+](C[C@H]3CCOC3)CC2)c1
",0.6356,0.7095940534899999,3.86489502192148
"O=C([O-])C[NH+]1CCN(Cc2cc(F)ccc2Cl)[C@H]2CS(=O)(=O)C[C@H]21
",-1.9049,0.70446693074,4.833153631143421
"CN(C(=O)c1cccn(Cc2ccccc2)c1=O)C1CCCCCCC1
",4.0815,0.801001724517,2.0994614894636623
"CC(C)[NH+](CCNC(=O)c1cc2ccccc2s1)C1CC1
",2.0868,0.84513603873,3.7211983210777335
"COCCN1CC[C@@]2(CCC1=O)C[NH+](CCCn1cc(C)cn1)CCN2C
",-0.19038,0.7380007241009999,4.950831489342248
"C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CC[C@@H](C)C3
",4.6387,0.327345613247,2.879995565196012
"CC[C@@H](C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
",1.6838,0.80834382391,2.7330425712189186
"Cc1cc(OCc2cccc(C#N)c2)ccc1NS(=O)(=O)CC1CCC1
",3.9875,0.771199640556,2.2504267497376333
"COc1ccccc1NC(=O)COC(=O)c1ccc2ccccc2c1O
",3.3495,0.6759430894570001,1.81902470775888
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(N2CCOCC2)cc1
",4.34652,0.6815007678489999,2.0490331856883035
"COc1cc(OC)c(C[NH+]2CC[C@H](C)[C@@H](n3ccnc3)C2)c(OC)c1
",1.5749,0.8705171223620001,4.455500498275383
"CCc1nn(C)c(C[C@@H]([NH3+])[C@@](C)(CC)N(C)C)c1Cl
",1.5192,0.8705342176459999,4.306268953984081
"Cc1cc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)n(-c2ccc([N+](=O)[O-])cc2)n1
",3.23102,0.65755957291,3.182387765229347
"Cc1nc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1
",2.80362,0.640211435115,2.170859921521224
"CC[NH2+][C@H](c1ccc(Cl)cc1)c1cc(C)c(F)cc1F
",3.59932,0.8653799226279999,3.464834810366741
"CC[NH2+][C@H](Cc1[nH+]ccn1C)[C@@H]1Cc2ccccc21
",0.6735,0.831909532996,5.115640610898595
"Cn1ncc2c(N3CCN(C(=O)[C@@H]4CC=CCC4)CC3)ncnc21
",1.3682,0.788267533154,3.001578951832453
"Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C4OCCO4)CC3)cc2)cc1
",3.0209200000000003,0.7797258535449999,2.243928057782913
"CCNC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1
",3.3062,0.7841057658830001,1.7642150392460216
"O=C(c1cnn(-c2ccccc2)c1)N(Cc1ccc(Cl)cc1)C1CC1
",4.3305,0.657208003901,2.041778159253564
"COc1ccccc1C(=O)NC(=S)Nc1cccc(C(N)=O)c1
",1.9209,0.749676369912,1.8106166960507581
"Cc1cccc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)c1
",4.56492,0.650512533016,1.9741210983043995
"O=C(CCSc1ccccc1)N[C@H]1CCC[C@@H](O)C1
",2.5885,0.812472967145,2.75793515635314
"CC(=O)c1cccc(NC(=O)NCCc2nc3ccc(F)cc3n2C)c1
",3.2792,0.678924179201,2.112378699158077
"COc1ccccc1[C@@H](NC(=O)NCC[NH+]1CCCCC1)c1ccccn1
",1.5476,0.7000926858650001,3.766870707538296
"O=S(=O)(CC1CCC1)N1CCN(CCO)CC1
",-0.2738,0.7660451350640001,2.253644977912568
"COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCN(c3ccc(O)cc3)CC2)C1=O
",2.81672,0.748315595634,2.8157804003608455
"CC[C@H](C)CN(C)c1nc(C(F)(F)F)ccc1C(N)=O
",2.6816,0.90253194156,3.0027656118729267
"COc1ccc(C)cc1[C@@H](C)[NH2+][C@@H](C)c1cccc(F)c1
",3.52832,0.873817381537,3.5085818033596587
"COCc1ccc(C(=O)N2CCC(c3ncc4c(n3)CC[NH+](C)C4)CC2)cc1
",1.2136,0.875549348008,3.6367054873768927
"CSC[C@H](C(=O)N1CCC[C@H](NC(=O)C(C)C)C1)c1ccccc1
",2.8964,0.8528354698880001,3.0668971360128796
"Cc1ccc(CCC(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1Cl
",2.60022,0.7312797183830001,3.080560418706966
"CCC1(CNC(=O)N2CCC[C@H]2c2ccccc2)CC1
",3.7233,0.864515326554,2.67558566793023
"CC[C@@H](C)NC(=O)Cn1c(-c2ccccc2)cc(C(C)=O)c1C
",3.58082,0.8084850836149999,2.526097788948137
"C#Cc1cccc(NC(=O)CBr)c1
",2.0013,0.622378538425,2.1966435961626707
"C[C@@H](Cn1cccn1)[NH2+]CCS(=O)(=O)c1ccccc1
",0.3089,0.8173295097390001,3.5793144128695005
"C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@](C)(CCC)C1=O
",1.5216,0.5771058424509999,3.0795838941487306
"CCn1nc([C@@H](C)C(=O)NCCn2c(=O)oc3cccnc32)c2ccccc2c1=O
",1.6392,0.5244227537830001,3.1155349317118475
"NC(=O)NC[C@H]1CCCCN1C(=O)CN[C@@H](c1ccccc1)C(F)(F)F
",1.929,0.717236807843,3.1657993036908856
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CCC(=O)[O-])[C@H]2c2cccc(O)c2)cc1
",-0.0786,0.668812991815,3.3970043385944297
"O=C(Nc1ccccc1C(F)(F)F)SCc1ccccc1
",5.1707,0.814450403453,2.0509116777985312
"Cc1nc(-c2ccco2)ccc1C(=O)N(C[C@H]1CCCCO1)C(C)C
",4.0697199999999984,0.791460978237,2.9153766256225437
"COC(=O)c1ccccc1NCc1nc(C)no1
",1.77672,0.835640886172,2.038107733684223
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(Cl)cc1
",3.3735,0.783879667888,1.8325922955043552
"Cc1nc(CCCOc2ccc(O[C@@H]3CCCCNC3=O)cc2)cs1
",3.51062,0.7502947822600001,2.8601774893931555
"COc1ccc(C[C@@]2(C)C[NH+]=C(N)N2C)cc1
",-0.6629,0.7611677904590001,3.7250819277189984
"Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2F)cc1
",3.76002,0.364295404321,2.1802921501153243
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC[C@H](C)[C@@H](O)C1
",1.02532,0.881718235335,3.3571118824864192
"Cc1csc([C@H](C)NC(=O)CN2CCCCCC2=O)n1
",2.03132,0.928664327368,2.751778206970138
"CC[NH2+][C@H](CC)c1ccn(Cc2c(F)cccc2Cl)c1
",3.3633,0.8278866862530001,3.8855309542228835
"Cc1n[nH]c(C)c1NC(=O)C[NH+](CCO)Cc1ccccc1
",0.04244,0.599166312158,3.846762408254999
"C[C@H]1CC[C@@]1(C(=O)[O-])c1cc(F)cc(F)c1
",1.3824,0.770610324706,3.844972180452121
"CCOC(=O)Cn1nc(C)c2c1N=C(O)C[C@@H]2c1cccc2nccnc12
",2.8214200000000003,0.708568988129,3.5158586031869508
"O=C([O-])COC[C@@H]1COc2ccccc2O1
",-0.4071,0.719872407467,3.169110743592105
"COC[C@@H]1CCN(C(=O)Nc2ccc3c(c2)Nc2ccccc2CC3)C1
",4.029,0.846213912447,2.7611430866988087
"Cc1ccc(C)c(CS(=O)(=O)Cc2ncoc2C(C)C)c1
",3.52984,0.827812794238,2.8105553613228587
"Cc1ccc(CC(=O)NNC(=O)c2ccc(C#N)cc2)s1
",1.9319,0.854567691661,2.110227192792013
"Cc1cc(C)n([C@H]2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)n1
",2.84104,0.8576994890809999,2.8807831532498462
"C[C@H](C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1)c1ccsc1
",4.3687,0.8611489797990001,2.8387010687452623
"O=C([O-])c1cc(F)ccc1N1CCCc2ccccc21
",2.2735,0.8421494638510001,2.4165554715047985
"CC(C)c1ocnc1C(=O)NCc1cc(N(C)C)[nH+]c2ccccc12
",2.7613,0.7713487163680001,3.5877055218909284
"Oc1ccccc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@H]21
",4.2187,0.7248970527249999,3.221746969824681
"COC(CNC(=O)c1nc(C)n[nH]1)OC
",-0.53818,0.668465562805,3.0459751450703343
"CC[NH2+][C@H](C)C(C)(C)CN1CC[C@H]([NH+]2CCCC2)C1
",-0.2626,0.705349676701,5.718419737432437
"COCCOCCNC(=O)N1CCN(C)C[C@@H]1c1ccccc1
",1.3477,0.778808594901,2.6324316550820037
"Cc1csc([C@H](Cc2cccs2)NC(=O)CN[C@@H]2C=CS(=O)(=O)C2)n1
",1.81332,0.749118849587,3.711089333177432
"Cc1ccc(-c2cc3c(SCC(=O)N(C)c4ccccc4)nccn3n2)cc1C
",4.7682400000000005,0.431498503848,2.4541651995564417
"O=C(Nc1ccnn1Cc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.7633,0.569440208979,2.296421252116984
"CNC(=O)c1ccc(CN(C)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1
",1.5986,0.721474528771,2.6757445006842597
"O=S(=O)(/N=C(\[O-])C1[C@H]2CCCC[C@@H]12)c1cc(F)ccc1F
",1.8485,0.635492623971,3.90962244131598
"COCc1nc(Cn2c(-c3cnccn3)noc2=O)cs1
",0.9445,0.702026814316,2.7990943140008966
"Cc1cc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])n(C)n1
",0.15712,0.818248455792,3.429225504723558
"N#Cc1ccc(C(=O)N2CC(OCc3cccc4ccccc34)C2)cc1
",3.75268,0.7042901068449999,2.0652430279252005
"C[C@H](Nc1[nH+]cccc1C(=O)[O-])c1ccc(Cl)cc1
",1.6907,0.931466190112,3.948054772063615
"CNC(=O)c1ccc(OC)c(NC(=O)N(CCC(C)C)C2CC2)c1
",3.0972,0.79523945208,2.1436616797296626
"O=C(NCCc1ccc(OC2CCCC2)cc1)c1ccn2nccc2c1
",3.6282,0.720150025466,2.373426092860264
"Cc1cc(NC(=O)CCCNC(=O)c2ccco2)no1
",1.72472,0.789510409179,2.12239271846836
"CC[C@H](C)N1C[C@@](C)(C2CC2)[NH2+]C[C@@]1(C)c1ccccc1
",2.748,0.897651676572,4.469353210546749
"CC[C@H]([NH3+])Cc1ncc(-c2ccc(C)cc2)cn1
",2.0150200000000003,0.895801815813,3.21858275030494
"COc1cc(CN2CCS(=O)(=O)[C@@H](C)[C@H]2C)ccc1OCC(F)(F)F
",2.6437,0.782225162409,3.490813616419942
"C[C@H](Sc1nnc(-c2cccnc2)o1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
",5.0114,0.368395593421,3.218261386105743
"Cc1cccc(NC(=O)c2ccccc2NC(=O)c2cnc(Cl)c(Cl)c2)c1
",5.20142,0.56937470943,1.9206733302590744
"C[C@H]1CC(Nc2ccc(OCc3ccccn3)c(Cl)c2)C[C@H](C)O1
",4.6819,0.8152646371250001,3.0106736048393166
"O=S(=O)(CCCF)/N=C([O-])/C=C/c1ccc(N2CCOCC2)cc1
",0.9846,0.545646452478,3.081029410324861
"C[C@H](CC(=O)Oc1cccc(C(=O)N(C)C)c1)Cc1cccc(F)c1
",3.7018,0.576888150689,2.5521623338518538
"CCN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H](C)[NH3+]
",1.6843,0.899921470182,3.069644322136184
"O=C(CNc1ccc(C(F)(F)F)cc1)Nc1ccc(Br)cc1
",4.5185,0.7915255092649999,1.7765140255348015
"C[NH+](C)C1(CNS(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCOCC1
",0.1883,0.715271447271,3.835798360821247
"CCCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C)cc1
",2.24822,0.681851776416,2.1018359268199878
"Nc1c(NNC(=O)c2ccccc2Cl)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
",4.8849,0.389628077875,2.3950643941839744
"NC(=O)C1(NCc2csc3[n+]2CCCN3)CCCCC1
",1.129,0.738674727361,3.6444391375665037
"CC(C)n1c(C[C@@H](O)C(F)(F)F)nc2cccnc21
",2.4779,0.933521653798,3.152552919421252
"Cc1c(C(=O)O[C@H](C)C(=O)NC2CC2)sc2nc3n(c(=O)c12)CCC3
",1.53652,0.842211087258,2.93499042749734
"O=c1[nH]c2ccsc2c(=O)n1Cc1ccc(Cl)c(Cl)c1
",3.1064,0.7762261243459999,2.2408284327540753
"Cc1cc(C)cc(C(=O)/N=C(/NCCc2c(C)nn(C)c2C)Nc2ccc(F)cc2)c1
",4.23348,0.458512052287,2.5502781222070485
"O=C(C[NH+]1CCCC1)N1CCNCC1
",-1.9031,0.5772960416740001,4.15132373766212
"CC(=O)c1cccc(O[C@@H](C)C(=O)N(C)Cc2ncnn2C)c1
",1.4436,0.761389784532,2.8051791076294563
"C[C@H]1COC[C@@H](C)N1C(=O)[C@@H]1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1
",2.0509,0.881603781166,3.537489346433982
"COc1cccc(CC(=O)N2CCN(Cc3ccc(F)cc3F)CC2)c1
",2.8603,0.81592204568,1.9146698221039917
"C#CCOCC1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
",2.1583,0.362733328208,2.680740360979758
"Cc1cc(OCc2cc(C(=O)N[C@@H](C)Cc3cnccn3)no2)cc(C)c1Cl
",3.67484,0.632630615907,3.031043819087378
"Cc1cc(C)c(C#N)c(Nc2cccnc2C)n1
",3.01714,0.863770704187,2.365594195222684
"CC(C)(C)OC(=O)N1CCC[C@H](n2cnc3ccc(Br)cc32)CC1
",4.7609,0.669823637571,2.7267567704317663
"COC(=O)c1ccc(Oc2coc3c(C[NH+]4CCC(C)CC4)c(=O)ccc-3c2O)cc1
",2.8439,0.608070263307,3.611956850455544
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CNc1ccccc1C(F)(F)F
",2.8819,0.6766616688770001,4.289010138572282
"O=c1oc2ccccc2n1CCn1cc(I)cn1
",2.0958,0.679289859212,2.4566370236250488
"CC(C)n1c(N2CCCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cc(=O)n(C(C)C)c1=O
",3.3168,0.7035248284190001,2.6036866706353643
"COC[C@H]1CCCN(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)C1
",2.5133,0.8901438836299999,3.0579760070669217
"O=S(=O)(/C=C/c1ccccc1)Nc1ccc(-c2cn3ccsc3n2)cc1
",4.4754,0.530411968071,2.411037991487952
"CC[NH2+][C@]1(CO)CC[C@@H](N2CC[C@H]([NH+]3CCCC3)C2)C1
",-1.3937,0.614979692737,5.991743687893284
"CCc1cccc(C)c1NC(=O)NCc1ccccc1-n1ccnc1
",4.06482,0.711743603929,2.181332005407411
"C[NH2+][C@@H](C)c1cccc([C@H]2CCc3cccnc32)c1
",2.4139,0.8941933372290001,3.87510578572377
"O=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)Cc3cccs3)C2)s1
",4.454,0.6005061688350001,2.829178432001024
"CCCN(CC(F)F)C(=O)N[C@H](C)Cc1c(C)noc1C
",2.9091400000000003,0.835198393996,3.1713381748680116
"COCc1cccc(C(=O)NCC(=O)Nc2ccccc2Br)c1
",2.964,0.8057989908759999,1.7990796546306385
"CC(C)C(=O)/C(C#N)=c1/s/c(=C\c2cnn(C(C)(C)C)c2)c(=O)n1C
",1.12648,0.834186427731,3.3641246627500685
"COc1ncccc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1
",1.6103,0.7801684953270001,3.653557203340603
"Cc1cccc(C)c1NC(=O)NC1(c2ccc(Cl)cc2)CC1
",4.76764,0.8045312008409999,2.1134545047277413
"C[C@]12CCC(=O)N1[C@H](C(=O)NCCc1ccc(F)cc1)CS2
",1.9384,0.926804656557,3.0571823153345763
"C[C@@H](C(=O)N1CCO[C@H](c2ccc(Br)cc2)C1)n1c([S-])nnc1-c1cccs1
",3.836,0.517112966582,3.7455227435052727
"CCOc1ccc(Cl)cc1CCNc1nccn(CC)c1=O
",2.9699,0.843239824883,2.233932042050281
"O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccc(O)c2)CC1
",2.1295,0.922007345577,1.7524420800081195
"CCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@@H](C)[C@H]1C)OCO3
",4.6363,0.61958070369,3.978632478868283
"Cc1nn(-c2ccc(F)cc2F)c(C)c1CN1CC[C@H](CN2CCOCC2)C1
",2.92144,0.779359028442,2.861762538658944
"Fc1cccnc1C[NH2+]Cc1ccc(OC(F)F)c(Br)c1
",2.8482,0.852347938653,3.2737547025703697
"C[C@@H](C(=O)N(CCC(N)=O)c1ccccc1)c1cccs1
",2.7602,0.886542431207,2.7696014501520487
"C/[NH+]=C(/NCc1n[nH]c(-c2ccco2)n1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",-1.7803,0.401882294466,5.612228660149431
"CCn1ccnc(NCC2(NC(=O)OC(C)(C)C)CCCCC2)c1=O
",2.9027,0.8456406079659999,2.7410927077485496
"Cc1ccc(NCc2cccnc2)cc1C
",3.31054,0.8290254231,1.6724083415690671
"C[NH2+]CC[C@H]1CCCC[NH+]1[C@@H]1CCOC2(CCOCC2)C1
",-0.2647,0.7760309535459999,6.124106927483049
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(Cl)ccc1N(C)C
",3.6073,0.809647322543,3.577030554220343
"C[C@H](Sc1cccc(Cl)c1)C(=O)N1CCCCCC1
",4.2232,0.747419491895,2.352331501623365
"Cc1ccsc1C[NH+]1CCC[C@H](N2CCNC2=O)C1
",0.62902,0.852435432506,4.6289457857237695
"CNC(=O)Cc1ccc(NC(=O)c2cc3cc(C)c(C)cc3o2)cc1
",3.59044,0.745644437409,2.067439368044776
"CC[C@@H]1CCC[C@H](NC(=O)Nc2ccc(Oc3ncccn3)cc2C)C1
",4.6676199999999985,0.781811310485,3.011463226767809
"O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)N1CCC(OCc2ccc(F)cc2)CC1
",2.3795,0.8379639176070001,3.1874613645184047
"C[C@H](C1CC1)[NH+](Cc1ccc(C(=O)N(C)C)[nH]1)C1CC1
",1.0623,0.8121542352760001,4.632142660900714
"CN1C(=O)NC(=O)/C(=C2\C[C@H](c3cccs3)NN2)C1=O
",0.2494,0.522024604992,3.4576056794976093
"COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl
",4.0387,0.6834528388109999,3.2673288017165465
"CCc1ccccc1NC(=O)c1ccccc1S(C)(=O)=O
",2.9048,0.936403296664,1.7422033021297807
"O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC(=O)N(c2ccccc2)C1
",3.6324,0.852079090947,2.442072497158572
"COc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2ccccc2C(F)(F)F)cc1
",4.9828199999999985,0.606321461122,3.1933567739872206
"CC(C)[NH2+][C@H](CCSc1cc2ccccc2[nH]1)C(N)=O
",1.4758,0.682754004123,3.975832602574532
"O=C(Cn1cc(-c2nnc(C[NH+]3CCCCC3)o2)c2ccccc21)NC1CCCCC1
",2.709,0.6374358483560001,3.3617657437361768
"Cc1cncc(C(=O)Nc2ccccc2OC(C)C)c1
",3.42952,0.906496876979,1.881174586600228
"CC(C)[C@@H](Cl)[C@@H](C)c1ccc(S(C)(=O)=O)cc1
",3.457,0.77140599722,3.0471141932705783
"COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCc2ccccc2)c1
",4.77128,0.320799082944,2.236413641551966
"Cc1nc([C@@H]2C[NH+](C)CCN2C)sc1CC[NH3+]
",-1.26288,0.748323420749,5.470032836329646
"CCOc1ccc(C[NH+]2CCC[C@@H]2c2c(C)noc2C)cc1OCC
",3.00884,0.8291555506460001,4.1342024426032165
"CC(C)c1cc(N)n(-c2cccc(Cl)c2)n1
",3.2313,0.855045742587,2.2412274963273533
"CC[C@@H](CNC(=O)C(=O)Nc1ccccc1F)Oc1cccc(F)c1
",2.8771,0.782913980473,2.5545490323707263
"Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CC[C@@H](C)[C@@H](O)C3)c12
",3.0411200000000003,0.758909371982,3.0827495635661446
"C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(C#N)c1
",4.135680000000002,0.616315568999,2.7487502309666367
"NC(=O)c1ccc(Cl)c(NC(=O)C=CC(=O)[O-])c1
",-0.3165,0.753995786098,2.5253423490688376
"CCc1ccc([C@H](C)NC(=O)C(=O)Nc2ccccc2C(=O)N(C)C)cc1
",2.7667,0.793333271626,2.4325541886825364
"COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3c(oc4ccccc43)c2=O)cc1
",4.8799,0.247021509828,2.2831518388746286
"CC[C@H](C)n1c(CCn2cc(Cl)cn2)n[nH]c1=S
",3.00429,0.850391581301,3.3493191122958894
"COCC[C@@]1(C(=O)[O-])CCC[NH+](Cc2cccc3c2OC(C)(C)C3)C1
",0.3516,0.824805656701,4.743936270184086
"Cc1nc(C)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)s1
",2.3266400000000003,0.8546689788249999,2.149498867338433
"CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccncc1
",2.96248,0.669133372782,2.185763643309814
"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cc(F)ccc1F
",4.73214,0.684373285141,2.062925643309814
"CCCc1ccc(OC(=O)[C@@H]2CCO[C@H]2C)cc1
",2.9695,0.600864049601,2.9773977967802256
"C[C@H]([NH2+]CC1CC[NH2+]CC1)c1nncn1C
",-1.5871,0.6879927483130001,5.509435827204147
"COc1ccc(Nc2cc3nnc(C)n3cn2)cc1
",2.18492,0.779160600821,2.294374258209832
"Clc1cccc(C[NH+]2CCC(c3nnc(-c4ccco4)o3)CC2)c1
",2.9455,0.7829963563689999,3.517050788822087
"O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1cccc2nsnc12
",1.9481,0.423463227051,2.4399421456542054
"COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(C)cc2Cl)C(C)C)c1
",4.05872,0.702450816339,2.4203899678087417
"CCc1ccc(-c2c(C(=O)NCCCOC)sc3c2cnc2ccc(F)cc23)cc1
",5.5843,0.385410963568,2.432177789446598
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@@H](C)Oc1cccc(Cl)c1
",3.8664,0.727364855394,2.4697629204912683
"C[S@](=O)c1ccc(C/[NH+]=C(/N)Nc2cccc3c2CCCC3)cc1
",1.3102,0.586127020004,3.662967981932788
"CN(Cc1ccc(F)cc1)[C@H]1CC[C@H]([NH3+])C1
",1.4205,0.833726853024,3.516860981883249
"CCOC(=O)[C@]1(C(F)(F)F)N=C(c2ccncc2)OC(N2CCOCC2)=N1
",1.3683,0.7376262902349999,3.5333490732432096
"C[C@H]1CCCC[NH+]1Cc1ccccc1CNC(=O)Nc1nccs1
",2.4221,0.779398017629,4.0124626731622985
"CCc1cccc(CC)c1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31
",3.1915,0.609068966065,4.723280486968066
"CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)cc(C)c2[nH]c1=O
",2.81562,0.860586063965,3.2637936592841195
"Cc1cc(N(C)C2CCC(C)(C)CC2)cc(C(=O)[O-])c1N
",2.34572,0.8680837135320001,3.1371955435090917
"CC(C)c1ccc2c(c1)[C@@H]([NH2+][C@H]1CCOC1)CCO2
",1.9859,0.908579130991,4.237540191318175
"CC1(C)O[C@@H]([C@H](O)[C@H]2COC(C)(C)O2)[C@@H](CO)O1
",0.0112,0.7672022115009999,4.173497931995633
"Cc1ccccc1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccccc1
",3.00912,0.724265564507,3.0250100978461374
"N#C[C@@H](C(=O)C1C2CC3CC(C2)CC1C3)c1ccc(F)cn1
",3.4692800000000004,0.839646739548,4.524376104439504
"COC[C@@H](NC(=O)N[C@@H]1CCC(=O)N(C)C1)c1ccc(F)c(F)c1
",1.5723,0.8618033941069999,3.178241254580878
"CC(C)(O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
",2.106,0.8351120250499999,2.518256559646128
"Cc1occc1C(=O)NCC(=O)N1CCCN(c2ccccc2C#N)CC1
",1.9284,0.8981962561229999,2.295260627172686
"O=C(c1cc2ccccc2[nH]1)N1CCC[C@H]1Cc1ccccc1
",4.0152,0.751578073919,2.4138353778298445
"C[C@@H]1CO[C@H](CO)CN1Cc1ccc(-c2ccc(F)cc2)s1
",3.1358,0.926342767353,3.1745637758095864
"O=C(CCc1cc2n(n1)CC[NH2+]C2)NCCc1nc(-c2cccnc2)n[nH]1
",-0.5683,0.538133903482,3.4920900002995605
"CC(C)COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1
",4.6339,0.504377990762,3.2054573258539296
"Cc1nn(C)c(C)c1CCC(=O)NCc1ccco1
",1.87894,0.899237943629,2.129968827414213
"Cc1ccccc1[C@@](C)([NH3+])[C@H]1CCOC2(CCOCC2)C1
",2.42792,0.908947435705,4.388122274809522
"CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
",3.81682,0.835338841314,2.439806412540584
"[NH3+][C@@H](Cc1ccc(OC(F)F)cc1)C(=O)[O-]
",-0.8091,0.753050535144,3.560742065051233
"Cc1ccc([N-]S(C)(=O)=O)c(C(=O)Nc2cccc3cn[nH]c23)c1
",3.08842,0.749525571291,3.1086934239670563
"Cc1ccc(C(=O)N[C@H](C)c2cnn(-c3ccccc3C)c2C)cn1
",3.68356,0.769893727761,2.5884701312718263
"Cc1noc(COCC(=O)Oc2cccc([N+](=O)[O-])c2C)n1
",1.71684,0.345052210071,2.4931523609698587
"Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)o1
",1.63602,0.7464310520199999,2.4538638969915847
"NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
",1.1781,0.578223202235,2.1412326663763928
"CS(=O)(=O)N1CCc2cc(C(=O)NCCCC3CCCC3)ccc21
",2.7089,0.798641716726,2.195700224804499
"CN(Cc1ccc(C(=O)N(C)C)[nH]1)CC1(c2ccc(Br)cc2)CC1
",3.6426,0.7967243114300001,2.8042922445494582
"CCC(CC)(CNC(=O)N1CCC[C@@](C)(c2ccccc2)C1)S(C)(=O)=O
",3.3531,0.8074795905840001,3.445246753232425
"COc1c(Br)cccc1C[NH2+]Cc1ccco1
",2.3143,0.920944091509,3.278833928779332
"Cc1cc(COC(=O)[C@H]2CCO[C@@H]2C)nc(N2CCCCC2)n1
",2.24352,0.795048141243,3.330095776012248
"CCOC(=O)c1sc(NC(=O)Cc2ccc(C)cc2C)c(C(=O)NC)c1C
",3.39086,0.728502878046,2.25345051399819
"COc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
",4.5688,0.451499296117,1.9994098574485517
"CC(C)[C@H](Br)[C@@H]1CCCC1(C)C
",4.2322,0.60073278768,3.8650151597541695
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(F)cc2F)C1
",2.3411,0.6571206685409999,2.9669202526907115
"Cc1nnc(NCCCc2ccc(N(C)C)cc2)s1
",2.95722,0.8158430570440001,2.105269456345031
"CCC(=O)N1CC[C@@H](NC(=O)NCc2ccc3ccccc3c2)C1
",2.6499,0.904418254571,2.444259620728774
"COCc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(F)cc3)CC2)o1
",1.9987,0.844679748283,3.2612531592535663
"C[C@H](CNS(=O)(=O)c1ccc(C(=O)[O-])cc1F)[NH+](C)C
",-1.9995,0.67542667913,4.107840463943932
"CNC(=O)c1cccnc1NC[C@H](C)Cn1cccn1
",1.3859,0.842779453141,2.84703506064278
"CC(C)n1cc(NC(=O)[C@@H](C)[NH+]2CCCCCC2)cn1
",1.2499,0.881613312454,4.1579119981789265
"O=C(c1ncccc1C(F)(F)F)N1CCO[C@H](c2ccco2)C1
",2.9071,0.8442448071359999,3.03314367229556
"Cc1cccc([C@H]2CCCN2C(=O)N[C@@H](C)c2nnc3ccccn23)c1
",3.64542,0.7643604120630001,3.055351842152425
"Cc1ccnc(C(=O)c2ccccc2C(F)(F)F)c1
",3.63982,0.755512026126,2.0851092985541038
"C[C@H]1CCCN(S(=O)(=O)N2CCCC2)C1
",1.0589,0.7237034408409999,2.5579482776353637
"OCC[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)CCN1Cc1ccoc1
",-0.1952,0.79596254738,4.109426466476926
"CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(F)c2F)cc1
",3.7074,0.876700758068,2.927649663083725
"COC(=O)N1CCN(Cc2[nH]cc(-c3cccc(Br)c3)[nH+]2)CC1
",2.1423,0.8909432322669999,3.2519257869598484
"CN(CC[NH+](C)C)C(=O)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",-1.1261,0.701855416432,5.488802255174555
"COc1cccc2c1OCC(C(=O)N[C@@H](c1ccccn1)C(C)C)=C2
",3.3795,0.890216894048,3.0052186624589474
"Cn1cnnc1S/C=C(\[O-])N1CCN(c2ccccc2)CC1
",0.8886,0.626012616993,2.9139860975713727
"CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
",3.3265,0.7322009180269999,2.591259483459943
"C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc(C(N)=O)cc1
",4.9318,0.456862837949,2.6775028521994884
"CCOC(=O)N/N=C1\C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21
",3.5852,0.750177312817,2.2862920816659784
"COC[C@@H]1CCCN(C(=O)Cc2cccc(OC)c2)C1
",2.1227,0.830435004713,2.3552148177278003
"Cc1ccc(C(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2C)cc1
",4.28376,0.373571388278,2.6776948048335587
"C[C@@]1(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)CCCS1
",3.04518,0.897317883995,3.459636209357537
"O=C(/C=C/c1cccnc1)Nc1ccc(-n2cnnn2)cc1
",1.7092,0.7456055827470001,2.203564540618709
"Cc1ccoc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1
",4.87792,0.733995984513,2.7672979069705
"Cc1cc(Cl)ccc1OCCCNC(=O)NC[C@@H]1CCC[C@H](O)C1
",3.26762,0.647110852729,2.88660589876023
"C[C@H](C#N)CN1C(=O)Cc2ccccc2C1=O
",1.3711799999999998,0.7258176332590001,2.814302549650259
"Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nn2c(C)nnc2s1
",4.74964,0.362967062633,2.5034538828641644
"CC(=O)N[C@@H](C)C(=O)NC[C@@H](C)c1cccc(C)c1
",1.73932,0.855338082681,2.6639127622766288
"C[C@@H](SC1CCOCC1)c1ccc(C(=O)[O-])o1
",1.6163,0.8247684226549999,3.8787013835291457
"CC(C)[NH2+]Cc1cnc(N2CC[C@H]3CC[C@@H](C2)[NH+]3C)s1
",-0.1293,0.8376867117290001,6.314136791943209
"Cc1cc(NC(=O)CNc2cccc(-c3nnnn3C)c2)no1
",1.22412,0.7370136078239999,2.3607852275192873
"CCN(C)C(=O)OCC1([NH3+])CCCCC1
",1.0195,0.7744723477969999,3.5037999105487567
"O=c1[nH]c(CNc2ccc(Br)cc2)nn1Cc1cccc(Cl)c1
",3.6477,0.677028381305,2.436181731015793
"C[C@@H](Cc1ccc(F)cc1)[NH2+]C[C@@H](O)c1ccsc1
",2.1152,0.838545669765,3.860016834674819
"O=C([O-])/C=N\OCc1ccccc1
",-0.0611,0.493297937349,2.6584605400296155
"Cc1ccc(-c2n[nH]cc2C[NH+]2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)cc1
",2.2892200000000003,0.834265033255,4.415693384530915
"Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccc(F)cc2)cc1
",4.70292,0.514861626566,2.636556352315868
"CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1
",2.2592,0.8652466013369999,2.8736855635442424
"CC(C)[C@H](CNc1cc(C(F)(F)F)nc2ccccc12)[NH+](C)C
",2.8346,0.878555182187,3.6616478066723483
"Cc1noc(C)c1[C@H]1CCCN1C(=O)Nc1ccc2c(c1)OCO2
",3.3891400000000003,0.8957346978499999,2.849323834775598
"O=C([C@@H]1CCCN(c2nc3ccccc3cc2CO)C1)N1CCCC1
",2.5659,0.931657543249,2.6379125789611213
"CCOC(=O)/C(C#N)=C/NCC(=O)Nc1ccc(Br)cc1
",1.94778,0.466543317299,2.367877572686812
"Cc1cc(C)cc(OC(=O)Nc2ccccc2C)c1
",4.22276,0.8371376508120001,1.7449621510716862
"Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
",4.4862199999999985,0.595666598546,2.2483808076747955
"Cc1ccc(N)cc1N1C[C@@H](C(N)=O)CC1=O
",0.41542,0.740633105266,2.5978673116227906
"CCC[C@@H](C#N)C(=O)c1ccc(F)cc1F
",3.08738,0.7266863711020001,2.8070926911693004
"Cn1ccnc1-c1sc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)nc1-c1ccccc1
",2.9739,0.683300860131,3.037752346351253
"CCCNC(=O)c1cccc(NC(=O)C(=O)N[C@H]2C[C@H]2C)c1
",1.2895,0.724495749357,2.687775863721674
"CCc1nnc(C[NH+]2C[C@H]3CC[C@@H]2CN(C(=O)c2cccnc2)C3)o1
",0.3465,0.886971326332,5.176402719112974
"C=C(Cl)CN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1
",1.5391,0.756729154554,3.076368960416344
"CSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1cccc(Cl)c1
",1.6885,0.840160332806,3.782336171604156
"CC1(C)CCC[C@@H]1Nc1[nH+]c2c(cc1C(=O)[O-])CCC2
",1.3435,0.914224692269,4.658608701475631
"C/C(=C\C(=O)Nc1ccc(Cl)cn1)NNC(=O)c1cccc2ccccc12
",3.6651,0.453118500309,2.28451816963023
"CC(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1
",3.1501,0.744792956575,2.280129557932121
"COc1ccc(C(=O)NC2CCC(NC(=O)[C@@H]3CCCN3C(=O)C3CC3)CC2)cc1
",2.2534,0.750545790348,2.5347213570512146
"Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)cc2)n1
",2.04724,0.925285530461,2.6094308013554914
"C=CCN(CC=C)S(=O)(=O)c1cccc2cnccc12
",2.5975,0.765630030271,2.4988070041826465
"CC[C@@H](C)NC(=O)c1cncc(C(=O)N[C@H](C)CC)c1
",2.1382,0.839557204191,2.7211016352596875
"Cn1c[nH+]c(S(=O)(=O)[N-]c2ccc(-c3nnc4n3CCCC4)cc2)c1Cl
",2.4815,0.679948837917,4.085829073663245
"Cc1cccc(Nc2nc(C)c(CCO)c(OCC(=O)[O-])n2)c1
",0.50054,0.780986402009,2.7959652537430646
"CCN(Cc1cccc(C)n1)S(=O)(=O)[C@H](C)C(N)=S
",1.21632,0.8091196828849999,3.0751910913669525
"OC[C@@]1([NH2+]C2CC2)CCC[C@H](n2cc(Cl)cn2)C1
",1.1085,0.872452604293,4.792229470988372
"Cn1c(COc2ccc(C3CCCCC3)cc2)nn(C[NH+]2CCC3(CC2)OCCO3)c1=S
",2.95709,0.667123121437,4.048045500713004
"Cc1cc(=O)c(C(=O)Nc2nnc(C3CC3)s2)nn1-c1ccccc1Cl
",3.17552,0.7314627895270001,2.4083032513182463
"COc1cccc(CNC(=O)COc2ccc(Cl)cc2)c1
",3.0438,0.881992838108,1.5415590050475532
"CC[NH+](CC)C(C)(C)[C@H](Cc1ccc(C)cc1)NC
",1.82882,0.772338801985,3.731170113991388
"O=C(C[S@](=O)Cc1ccc(F)cc1)Nc1ccc2c(c1)OCCCO2
",2.8744,0.8803398278579999,2.732083153249848
"C[C@@H](CCCCl)[NH2+]CCC(C)(C)C
",2.3935,0.643552427865,4.486678115045832
"COc1ccc(/N=N/c2c(C)c(C#N)c(=O)n(C3CCCC3)c2[O-])cc1
",3.6411,0.7637917639820001,2.9714756433098137
"CC(C)c1nsc(N2CCC(c3nc4ccccc4s3)CC2)n1
",4.6552,0.662380930493,2.5174545835364057
"C[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)CCO1
",0.5299,0.759262116473,2.495670550543183
"N#C[C@@H](C(=O)Nc1ccccc1I)c1ccccn1
",2.93208,0.845642501051,2.780528937520799
"C[C@@H](C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(C)(C)C1
",0.2145,0.7232210200749999,4.251883176597967
"CC[C@@H]1CCCC[C@H]1OC(=O)CNC(=O)C(C)(C)C
",2.6607,0.7952546864899999,3.0996620835435973
"CCOCCN(C)C(=O)C(=O)Nc1cccnc1-c1ccccc1
",2.182,0.653974765127,2.256607012134813
"CS(=O)(=O)/N=C(\[O-])[C@H]1C[C@H]1c1ccccc1Cl
",1.1619,0.620111266515,3.65821775058283
"O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN(C(=O)C2CC2)CC1
",0.8383,0.745969717697,2.598742288875856
"C[C@@H](C(=O)O[C@H](C)c1nccs1)c1cccs1
",3.6125,0.774079551879,3.4336479345293194
"Cc1cc(C)c(S(=O)(=O)N2CCC(n3cnc4cccnc43)CC2)c(C)c1
",3.38236,0.680669499061,2.4143470144696
"Cc1ccc([C@@H](C/[NH+]=C(/N)N[C@H]2CCOc3ccccc32)[NH+]2CCCC2)o1
",-0.18348,0.448996295901,4.857660357370016
"COc1cc(N)c(NC(=O)C[C@H]2CCCCO2)cc1OC
",2.1837,0.815839959918,2.527486195914761
"COC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
",3.08,0.35876865263400004,2.3113089483576417
"Cc1nsc(N)c1-c1nc2cccc(Cl)c2n1C1CC1
",4.03872,0.748990798251,2.858703158028801
"CCCCc1noc([C@H](C)N2CCN(C(=O)COC)CC2)n1
",1.2638,0.763729340375,2.8333289094956946
"C[C@H](O)[C@H](C)[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2
",1.924,0.792541441413,5.549027112295889
"O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccc(F)cc1OCC(F)F
",2.0258,0.810751846418,2.9758288819023857
"CC(C)C(=O)Nc1c(-c2cccs2)nc2ccccn12
",3.6573,0.7767336493629999,2.3199238925574304
"Cc1c(C=O)c(N2CCOCC2)n(C)c(=O)c1C#N
",0.2145,0.729152656344,2.6627415470748126
"Cc1ccc(C(=O)N2CCC[C@H]2c2ccc(C)cc2)cc1
",4.28074,0.7702676867129999,2.0944497682746057
"Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2F)cc1
",4.769,0.628365248344,3.3606210453021497
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NC(=O)Nc1ccccc1)CC2
",3.9996,0.578471424039,2.602533590001689
"O=S(=O)(Oc1cccnc1Cl)c1c[nH]c2nccc(Cl)c12
",3.0324,0.576642063647,2.8012347547216088
"COC(=O)N1CC[C@H](NC(=O)Cc2ccc[nH]2)C1
",0.5141,0.838232508217,2.9256822978162496
"COC(=O)CCN1CCN(C(=O)c2cc(C(C)=O)c[nH]2)[C@H](C)C1
",0.9267,0.653743188442,2.898627459277808
"Cc1cccc(CN(C(=O)[C@@H]2CC(=O)N(CC3CC3)C2)C2CC2)c1
",2.74452,0.802134592128,2.7276474707761977
"COc1ccccc1N1CCN(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O
",3.5928,0.663483256221,2.2669650672387607
"C[C@H](CNC(=O)C1CCN(c2cnccn2)CC1)c1c(Cl)cccc1Cl
",3.9197,0.8088558632539999,2.805492435642895
"O=C(N[C@@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1
",4.853,0.4513391075550001,2.799844137159118
"CCN[C@@]1(C(N)=O)CC[C@H]([NH+](C)[C@@H]2CCC[C@H](C)C2)C1
",0.4659,0.700415335834,5.1608217224960615
"COc1ccc([C@@H](NC(=O)C(=O)Nc2cc(F)ccc2C)C2CC2)cc1
",3.34872,0.792581221961,2.5114864065368643
"Cc1nc(C)c(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)s1
",2.72416,0.937010329963,2.1078032358167853
"Cc1nc(N)sc1C(=O)N1CCC(c2[nH+]ccn2Cc2ccccn2)CC1
",2.11242,0.7498449260340001,3.3402987429031112
"O=C([O-])[C@H](CCc1ccccn1)c1ccccc1Br
",2.3104,0.850984251681,3.0300648349566965
"O=C(N[C@H]1CCC[C@H]1Oc1ccccc1)N1CCC2(CCOCC2)C1
",3.1986,0.902383030556,3.6953976660217713
"CN(Cc1cccc2ccccc12)C(=O)NCCc1ccccn1
",3.6189,0.760489573696,1.9760259908032047
"O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1c1cccc(F)c1
",5.3997,0.232980129863,2.4210005688007765
"COC[C@@H]1CCCN(C(=O)NC(c2ccccc2)c2ccccc2)C1
",3.844,0.871386423267,2.4448421890770344
"CCC(CC)[C@@H](C[NH3+])Nc1cc(OC)ccc1F
",2.2929,0.786470308876,3.3472918093131567
"O=c1ccc([N+](=O)[O-])cn1CCN1CCc2ccc(Cl)cc21
",2.4726,0.6405668494160001,2.372275218228939
"COc1ccc(OC)c(/C=N\NC(=O)C(=O)NCc2ccncc2)c1
",0.8653,0.46775369587,2.1460057323846584
"Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N(C)C3CCCCC3)cc12
",4.07232,0.733397994936,3.1543317070596157
"COc1ccc(C(=O)CNC(=O)c2cn(Cc3ccccn3)c(=O)c3ccccc23)cc1
",3.0661,0.45258782821,2.2014692674795477
"C[NH+]1CCCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1
",0.9164,0.716013334398,3.7916497328018215
"Cn1c(C(=O)N2CCCCC2)cc2c1CCN(Cc1cccc(F)c1)C2
",3.3486,0.829023709843,2.3557242586944303
"O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1
",2.2757,0.586625252958,3.0435495174506526
"CNC(=O)CC1CC[NH+](Cn2nc3n(c2=S)CCCCC3)CC1
",0.52899,0.803200886984,3.933355856889918
"CC1CCN(C(=O)c2cc(Cl)c(Br)c(Cl)c2)CC1
",4.628,0.646123315461,2.1758515327423087
"Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)nc([O-])c1C
",3.24824,0.48711989509,3.826080131311105
"Cn1nnnc1SC[C@H](C#N)CCC#N
",0.7457600000000001,0.693936850926,3.5356746512617367
"C[C@@H]1CC(C(=O)NCC(C)(C)c2ccncc2)C[C@@H](C)O1
",2.679,0.923484308559,3.301054217152763
"C[C@H]1CC[C@H]([NH+](CCO)C2CCCCC2)C1
",1.3849,0.751603404755,4.9281345502974165
"S=C(N/N=C\c1c[nH]c2ccccc12)Nc1ccc(Cl)cc1Cl
",4.7952,0.34046669214599995,2.2764453673794267
"COc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
",2.31598,0.930715524443,2.0193089284843357
"CC(C)COC[C@@H](O)CNC(=O)C1CCCC1
",1.3263,0.716777525042,2.5682622877844654
"C[C@H]1CCC[C@@H]([NH2+]Cc2cc(Br)c3c(c2)OCCCO3)C1
",3.2525,0.888820114083,4.192266997080578
"COCCn1c([O-])c(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
",2.7054,0.630531931114,3.3257672309666364
"CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)SC1=Nc1ccc(Br)cc1
",5.0827,0.655631145363,2.8550241744577853
"Cc1cccc(OC[C@H](O)CN2CCN(c3nccs3)CC2)c1
",2.01342,0.8806584239149999,2.604985208990783
"Cc1cc(NCCc2noc([C@H]3CCCO3)n2)nc(-c2ccccc2O)n1
",3.04672,0.676817322664,3.1578432489209645
"CCOC(=O)c1noc(CCCOC)n1
",0.8253,0.523567300819,2.3321847671555656
"C[C@@H](Cc1cccs1)NC(=O)C[C@@H]1SC(N)=NC1=O
",1.1421,0.864244494991,3.3150357025993475
"Cc1ncc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cn1
",3.36692,0.449348500259,3.2912262268476558
"Cc1cccn2cc(CCNC(=O)c3cnn(-c4ccncc4)c3C)[nH+]c12
",1.92344,0.593328979091,3.3260460801812166
"Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)c1ccccc1
",4.86062,0.814509233007,2.26476764625869
"O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCC([C@H](O)c2ccccc2)CC1
",4.6325,0.6566974404029999,2.768725639499408
"C/C=C(\C)C(=O)Nc1ccc(C)c(OCC)c1
",3.29842,0.796191417586,2.060492668797078
"Cc1cc(NC(=O)C[NH+]2CCCN(C(=O)C(C)(C)C)CC2)on1
",0.08482,0.848222118976,4.1998692175195655
"O=C(Cc1cccs1)NC[C@@H]1Cc2ccccc2O1
",2.4105,0.928882710106,2.5394577836746457
"Cc1ccc(F)c(NC(=O)N2CCC(c3nc(C)no3)CC2)c1
",3.2370400000000004,0.907910559599,2.2397729090685097
"c1ccc([C@@H]2NC[NH+](C[C@H]3N=NC4=C3CCC4)[C@@H]2CCn2cccn2)cc1
",2.1011,0.829088281959,4.944398959294731
"Cc1cc(C(=O)N2CCC(C(N)=O)CC2)c(C)n1CC(F)(F)F
",2.00474,0.925057350717,2.3351248927720683
"Cc1ncc(C[NH2+]Cc2cc(Cl)c3c(c2)OCCCO3)s1
",2.52982,0.937874854853,3.4818345409870237
"C[C@@H](C(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1)n1cccc1
",3.4024,0.901861419869,3.535617913132416
"O=C(CSCC(F)(F)F)N1CCO[C@H](c2ccc(Cl)cc2)C1
",3.5354,0.80952507411,2.9016713209182203
"CCOCCN(C)C(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H]1CN(C)CCO1
",2.3896,0.75003631042,3.3432237427115585
"CN(C)C(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)C1
",0.9034,0.8160569435070001,3.206237659564428
"Cc1nc(CCCSc2nnc(-c3ccccc3Cl)o2)cs1
",4.87982,0.447391596867,2.378669991802141
"C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1cccc(C#N)c1
",2.63328,0.925943664014,2.9056468629715813
"CCc1nc([C@@H](NC(C)C)c2cnn(C)c2C)sc1C
",3.14324,0.907843817771,3.3689804047723344
"CSCc1cc(F)ccc1CNC(=O)[C@@H](C)c1c(C)noc1C
",3.71344,0.848934064432,3.0243351515855004
"Cc1nc(N2CCN(C(=O)C(C)(C)C)CC2)cc(-n2cnc(C)c2C)n1
",2.28226,0.8273382815729999,2.652544115682513
"Cn1cccc(NC(=O)C(=O)NC[C@@H]2CCCc3ccccc32)c1=O
",1.5601,0.8406289653810001,2.7760394641924258
"C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1
",3.2316,0.433458071859,3.0652180104768125
"CC(C)N(C)C(=O)[C@@H]1CCC[NH+](C2CCN(CCc3ccccc3)CC2)C1
",1.8552,0.8308832217319999,4.013590556285026
"CC(C)Oc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
",2.6403,0.746943066255,2.154789264345656
"CCC[C@@H](C)N1C[C@@H](C(=O)Nc2ccc(C(=O)NC)c(Cl)c2)CC1=O
",2.6752,0.809780656556,2.9409489915803384
"CCc1nn(C)cc1C[NH2+][C@@H](c1ccccn1)C1CCCC1
",2.3724,0.890574959543,3.855940370413807
"CC[C@@H]1CCC[C@H](NC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1
",3.19008,0.856227829062,3.12670568830627
"CC[C@H](C)[C@@H](C)NC(=O)N1CCN(CCOC)C(=O)C1
",0.9212,0.80099503588,3.1236041993622528
"CC(C)COC(=O)c1ccccc1SCC(=O)N1CCCC1
",3.2139,0.586984205763,2.002513679767402
"O=C(N[C@@H]1C[C@@H]1c1cccc(Cl)c1)c1cccc(-n2ccnc2)c1
",3.8116,0.7624093730249999,2.916153881953507
"O=C(CCN1CCCC1=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.2852,0.8377890660519999,2.7780252101060348
"CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1
",2.7781,0.650161750289,1.7508678322858913
"COc1ccc2c(c1)OC1(CCN(C(=O)C[C@H]3C[C@@H](C(C)=O)C3(C)C)CC1)CNC2=O
",2.82,0.791882786812,4.126113842774027
"CC(C)CNC(=O)c1cn(C2CC[NH+](Cc3cccnc3)CC2)nn1
",0.4789,0.8161317328759999,3.5747377746381814
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCOC2(CCCC2)C1
",3.82692,0.873357631573,3.1053018308051685
"C[C@H](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1
",2.8544,0.7614258706649999,2.4396006611290084
"COc1ccc(Cl)cc1Nc1ncnc2sc(C)c(C)c12
",4.7137400000000005,0.725269182807,2.151641273626433
"C[C@H]1C[C@@H](C)CC([NH3+])(Cc2nc3ccccc3s2)C1
",3.2756,0.8824627146100001,3.999901239209388
"C[C@H](CC(=O)Nc1nnn[n-]1)c1ccc(F)cc1
",1.1002,0.8871831661890001,3.7681501711194185
"CCOC(=O)COc1ccc(Br)cc1F
",2.5301,0.791937831762,1.7667424996669556
"COCCN(CC(F)F)C(=O)N[C@@H]1CC[C@@H](SC)C1
",2.1936,0.785177955348,3.639880740000263
"COC(=O)c1cc(F)cc(-c2ccc(O)c(C=O)c2)c1
",2.7974,0.6858563324570001,2.133689501685144
"Cc1ccsc1CNC(=O)C[NH+]1CCC(NC(=O)OC(C)(C)C)CC1
",1.24472,0.7410235622210001,3.5844539117619263
"COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(O)c1
",3.0803,0.694528482436,2.71123882296717
"CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)c1
",5.7846,0.358335473736,2.4470661290101603
"Fc1ccccc1NCc1cnn(-c2ccccc2)c1
",3.6235,0.761900775051,1.8384190548438504
"Cc1cc(F)c([C@@H](C)N[C@@H]2CCC(=O)N(C)C2=O)cc1F
",2.0712200000000003,0.87258383948,3.2247450280659877
"CCc1ccc([C@H](NCC(=O)N2CCN(C(=O)C3CC3)CC2)C(C)C)cc1
",2.6165,0.799176056091,2.594049340449688
"Cc1ccccc1[C@H](C)NC(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
",3.93312,0.775935893091,2.431534784185424
"COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2ccccc21
",3.16722,0.503249532618,1.97644424450921
"O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc(Br)o1
",4.1618,0.658307667115,2.3757154747112903
"C[NH2+][C@@H]1CCOC[C@H]1Cc1cccc(F)c1
",0.9665,0.824779684747,3.9489019852277303
"C[C@H](NC(=O)CCc1cnn(C)c1)c1cccc(N2CCCC2)c1
",2.8303,0.8818035233399999,2.580933199324093
"O=C(Cc1cs/c(=N\S(=O)(=O)c2ccccc2)[nH]1)Nc1ccc(CCO)cc1
",2.0818,0.548685166881,2.6696575446626625
"C[NH+]1[C@H]2CC[C@@H]1CN(S(=O)(=O)c1cc(Cl)sc1Cl)CC2
",1.495,0.8811309330529999,5.4449888493594765
"CCc1ccccc1NC(=O)[C@H](C)Sc1nccn1C
",3.1018,0.849523273144,2.455050184992116
"CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2)C1
",2.3038,0.795409495721,2.363516983128717
"COc1cc(C(=O)NNC(=O)c2ccccc2Br)ccc1OC(F)F
",3.1339,0.726532405362,2.000275316444201
"CCO[C@@H]1C[C@@H]1C(=O)NCc1ccc(OC)c(F)c1
",1.8755,0.8611346625480001,2.8844490552843998
"CC(C)CN(C)C(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O
",3.0808,0.828075410805,2.87843786915875
"O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",3.9927,0.469006184213,2.8218418556500677
"O=C(/C=C/c1ccc(Br)s1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",4.5625,0.69002881862,3.033075460942156
"COc1ccc(Cl)c(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",3.8418,0.87236379114,1.8360117995569247
"O=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
",4.2033,0.7683633961130001,1.871621381355553
"CCC1CCC(C#N)(NC(=O)[C@H]2CCO[C@H]2C)CC1
",2.39018,0.8513817681620001,3.7500165443990583
"CC(=O)N(C)CC(=O)Nc1cccc2ccccc12
",2.2566,0.917356704916,1.7416678114490465
"O=C([O-])CN(C(=O)Cc1ccn[nH]1)c1ccc(O)cc1
",-0.5591,0.7902354664929999,2.9820822789079227
"Clc1ccc([C@@H]2CCCC[C@H]2Cl)s1
",4.6665,0.592944721233,3.3635361234876116
"CCc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1
",3.41692,0.901470922443,3.594494586543036
"C[C@H](c1ccncc1)[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",0.1085,0.8701606178710001,6.130087442133667
"COc1cc([C@H]2NC(=O)c3oc4ccc(C)cc4c(=O)c32)ccc1OCCC(C)C
",4.3677199999999985,0.628890426312,2.9393985322289784
"N#Cc1ccc(F)c(CNC(=O)[C@H]2Cc3ccccc3S2)c1
",3.03058,0.937124798422,2.7980484061280944
"COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1F
",2.3538,0.7977860015880001,1.8967997739736724
"COc1ccc(NC(=O)[C@H](C)[NH+]2CCC(OCc3ccccc3F)CC2)cc1
",2.4254,0.767277547026,3.480277154043561
"c1nnc(C[NH2+][C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)n1C1CC1
",1.5011,0.912230753044,5.638098846786106
"COCC[NH+](Cc1ccc(F)cc1Cl)C1C[C@H](C)O[C@H](C)C1
",2.4664,0.865077362288,4.636770097112291
"CCc1cc(C(=O)N2CCC(C)CC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1
",4.17202,0.642449535397,2.3215412817463665
"O=C1Cc2cccc(Cl)c2N1
",1.8346,0.632044889075,2.2820067879101327
"CC[C@H](NC(=O)NNC(=O)CSC)c1ccncc1
",1.2261,0.717761700327,2.8512382263451808
"COc1cccc2c1OC[C@H](NS(=O)(=O)c1cc(F)ccc1C)C2
",2.42472,0.91878901667,2.7401152090081133
"COc1cccc(C(=O)NNC(=O)c2cn[nH]n2)c1F
",0.0272,0.7059315934029999,2.4370506855013283
"Cc1cccnc1C[C@H](O)C[C@H](C)C(C)(C)C
",3.36572,0.851189808529,3.2380037037600884
"COCc1ccc(C[NH+](C)Cc2ccc([S@@](C)=O)cc2)o1
",1.3783,0.849222251369,4.245460272990554
"COc1ccc(Cl)cc1S(=O)(=O)NC[C@H](O)c1ccc(C)o1
",2.26192,0.839723777774,2.716410274259962
"COC(=O)CN(Cc1ccc(F)c2cccnc12)C1CC1
",2.5113,0.791820944291,2.3289447938350367
"COc1ccc(NC(=O)c2ccc(F)cc2F)cn1
",2.6207,0.923813718545,1.8292225284301773
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",-0.7046,0.6866944656470001,4.292779786042115
"C[C@H]1CN(c2ccc(NC(=O)NCc3nnc4n3CCC4)cc2)CCO1
",1.7711,0.8785922086939999,2.8387562445935477
"Cc1nc(C(=O)N2CCN(c3cc(Cl)ncn3)CC2)ccc1C#N
",1.6675,0.7778824187469999,2.4805522610035933
"COc1cccc(/C(C)=C/C(=O)N2CCC([C@H](O)c3ccccc3)CC2)c1
",4.0707,0.7828005036579999,2.691147514275862
"CCS(=O)(=O)CCC[C@@H]([NH3+])c1ncc[nH]1
",-0.0924,0.739683933856,4.039430936439974
"CC(C)c1nsc(N2CCN(C[C@H]3CCCC[NH+]3C)CC2)n1
",0.8507,0.904879311887,4.380148391194201
"Cc1noc(C)c1COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1
",5.66824,0.547032060701,2.5341194913216665
"CC(C)C[C@@H](C(=O)NC1C2CC3CC(C2)CC1C3)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",3.2932,0.560967342252,4.871343602196681
"CSc1ccc(C(=O)N(C)CC/C(N)=N/O)cc1
",1.617,0.281642332235,2.2921253161018047
"CC[NH2+][C@H](CCC(C)C)[C@H]1C[NH+]2CCN1CC2
",-1.0428,0.641104246924,6.525162941064236
"COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+](C)C)cc1
",0.6105,0.675649191807,3.8798188643154687
"O=C1CN(c2ccc(NC(=O)N3CCC[C@H]3C3CCCC3)cc2Cl)CCN1
",3.4627,0.812296772503,2.878038500213
"Cc1ccc(-c2n[nH]cc2CN2CCN(CC(=O)N(C)C)CC2)cc1C
",1.8993400000000005,0.8954855813220001,2.58185815121287
"CCc1nc(CN2CC[NH+](Cc3ccc(F)cc3C)CC2)no1
",0.98022,0.905185670452,3.5711152974493583
"CC(=O)Nc1ccc(Cl)cc1NC(=O)CSCC(=O)c1ccccc1
",3.853,0.696638935556,1.9663288185942245
"CC[NH+](CC(=O)N(C)Cc1ccco1)C1CCC([NH3+])CC1
",-0.3041,0.782930466911,4.711618399304593
"Cc1ncc(CO/N=C(/N)Cc2cccnc2)s1
",1.87802,0.510209298262,2.707350928950495
"CCOc1ccccc1[C@@H]1[C@H](C(C)=O)N2c3cc(C)ccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
",5.4161199999999985,0.455300967864,4.122347317696492
"COc1ccc(F)cc1NC(=O)C(C)C
",2.4288,0.833316431514,1.5833831188039174
"Cc1cc2cc(CNC(=O)c3cccc(Cl)c3)ccc2n1C
",4.070119999999998,0.7482544551870001,1.9540007765415977
"O=C(N[C@H]1CCN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2C1)c1ccncc1
",2.4646,0.8234064187710001,3.0083723744668456
"CCN(Cc1ccccn1)S(=O)(=O)c1cc(C)cc(F)c1
",2.73992,0.8487476474979999,2.191740172156308
"Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)CCOc1ccccc1-c1ccccc1
",5.25862,0.503798968103,2.1643602761673506
"CC[NH+](C)C[C@@H]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)C1
",0.58158,0.873957675544,4.7593724236882915
"COc1ccc(OC)c(-c2cc(C(=O)[O-])ccn2)c1
",1.1293,0.832211065945,2.386867230897522
"CC(C)=NOC(=O)Nc1ccc(Cl)cc1C
",3.59272,0.475744270118,2.2194010692660413
"C[C@@H]([C@H](C)S(C)(=O)=O)[NH+](C)Cc1cc2ccccc2nc1N1CCCCC1
",2.0614,0.824039167713,4.060263795984431
"CC(C)c1nc(CO/N=C(/N)c2cccc(C(F)(F)F)c2)no1
",3.0489,0.5118190937179999,2.6179749378089987
"CC(=O)Nc1cccc(NC(=O)CSCc2ccc(-n3cccn3)cc2)c1
",3.7026,0.636996745161,2.083747855329147
"CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NC)o2)cc1
",3.7539,0.640747913746,2.253353409379361
"CCC[C@@](C)(CO)NC(=O)Nc1ccc2c(c1)OCCO2
",2.1304,0.779848775011,2.8324301333332755
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
",4.5361,0.3700644284170001,3.0996497731428425
"CNC(=O)[C@@H](C)CN(C)C(=O)Nc1cccc(Cl)c1C
",2.49422,0.895806285887,2.662326268342726
"CCCCCNS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl
",2.2430000000000003,0.8007799986499999,2.4461392918949314
"Cc1ccc(CNC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)cc1F
",3.13382,0.79002083928,2.2933806373060968
"CC(=O)n1c(CC#N)nc2c1c(=O)n(C)c(=O)n2C
",-0.8401200000000001,0.696873520647,2.846674174293748
"CC(C)=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
",1.3514,0.827270166252,2.46569157912875
"Cc1cc(Cl)ccc1NC(=O)C[C@@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
",3.17032,0.759147125151,2.8908001260715324
"O=c1c(NCc2ccccc2Cl)c(-c2ccccc2)c1=O
",3.2151,0.740713147819,1.9357520819706304
"Cc1cc(NC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1
",0.76112,0.540161890277,3.0288815755827634
"CC[NH+](C)Cc1cccc(CNC(=O)c2nc3nccc(C)n3n2)c1
",0.39732,0.6962455189740001,3.6485753255142033
"COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1
",3.537,0.556104463174,2.0885952215724366
"CC(C)c1cccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)CC2=O)c1
",4.22348,0.8112421574349999,2.8636701092529084
"C[C@H]1CCC[NH+](CCCNC(=O)CN2C(=O)NC(=O)C2(C)C)C1
",-0.8621,0.45973377118,4.532512059728531
"CCc1noc(-c2ccc(NC)c([N+](=O)[O-])c2)n1
",2.2489,0.659802767418,2.3160997336842217
"CCN1CCO[C@@H](C[NH+](CCCCl)C(C)C)C1
",0.6293,0.691430017911,4.541925144021954
"COC[C@@H](NC(=O)CC(C)C)c1ccc(F)c(F)c1
",2.8146,0.85799459546,2.5718560868420663
"C[C@H]1OCC[C@H]1C(=O)Nc1cnn(-c2ccccc2Br)c1
",2.9983,0.916431078903,3.2982892038901634
"CCN1NC(C)=C(NC(=O)C[NH+]2CC[C@H]3[NH+]=c4ccc(OC)cc4=C3C2)[C@H]1C
",-3.2068,0.444484997438,5.7557963544663275
"CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1
",-1.2097,0.6852083215729999,2.2274681383584483
"O=C(NCCCN1CCCCCC1=O)NNc1ccc(F)cc1
",2.2445,0.5567105256539999,2.166066346400408
"Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",4.06834,0.4683458470090001,2.6948022462691696
"O=C(/C=C/c1nc2ccccc2s1)Nc1ccccc1S(=O)(=O)C(F)F
",3.9445,0.642589179583,2.44170662328874
"O=C(c1ccc2ncsc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.2775,0.627665887922,2.209101586213645
"C[C@@H](NC(=O)N1CCN(c2cc[nH+]cc2)CC1)c1ccc(C#N)cc1
",1.96518,0.936186416565,3.4345831532498483
"Cc1ccc(CCCC(=O)Nc2cc(-n3cnnn3)ccc2F)s1
",3.13272,0.734906390642,2.3839833056622592
"CCN(c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1)C(C)C
",4.0773,0.701084899054,2.1537595446626625
"C[C@H]([NH2+]C1CCN(C(=O)c2ccoc2)CC1)c1ccc(F)cn1
",1.7429,0.940945994364,3.8223973893477385
"Cc1c(Cl)cccc1NCC(C)(C)S(C)(=O)=O
",2.88352,0.9117715194,2.4851134349874098
"O=C1NC[C@@H](C(=O)Nc2ccc(Oc3cccc(F)c3)nc2)N1
",1.6329,0.806028489418,2.8970966900470394
"[NH3+]Cc1ccc(O[C@@H]2CCOC3(CCSCC3)C2)c(Cl)c1
",2.9055,0.919879356503,4.374399825322588
"COc1ccccc1NC(=O)c1n[nH]c([O-])n1
",0.1392,0.804814089132,2.6721319664559413
"CCOCC[NH2+]Cc1c[nH]nc1-c1ccc(F)cc1
",1.3157,0.749282287228,3.544870761706336
"O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1
",4.256,0.513914336466,2.4793782952202204
"CCn1ccc(C(=O)N[C@@H](C)c2ccc(OC)cc2)n1
",2.4026,0.910010451144,2.356092217959148
"COC[C@@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3o2)CCO1
",1.5832,0.616962576507,2.9416308237105118
"C[NH+](CC(C)(C)C[NH3+])[C@H]1CCCC[C@@H]1C(C)(C)C
",1.3741,0.769730997498,5.289939407437833
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C/c1ccc2c(c1)OCCO2
",0.7031,0.568094384652,3.2333389823441236
"C/C(=N/NC(=O)c1cc(C)n[nH]1)c1ccco1
",1.46512,0.6266004281650001,2.7156521587636338
"Cc1ccc(F)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O
",2.5733200000000003,0.823178455334,3.3539543052697147
"CCC[C@@H](C#N)NC(=O)C[C@](O)(c1ccc(C)o1)C(F)(F)F
",2.5365,0.842232819735,3.6902374021832127
"Cc1cc([C@H](O)[C@H](C[NH3+])C(C)C)sc1Br
",2.36652,0.880084263365,4.621220536581438
"CN1CCCc2cc(NC(=O)NCCCNc3ccccc3)ccc21
",3.6927,0.684756930196,2.041031636598138
"N#CC(=C/c1csc(C2CC2)n1)/C([O-])=N/c1c(Cl)cccc1Cl
",4.3247800000000005,0.442039673248,3.3514859268199886
"COc1cccc(CN(C)C(=O)Nc2ccc(N(C)C)c(C)c2)c1
",3.73352,0.8837807247399999,2.0067369997942137
"Cc1n[nH]c2ncc(NC(=O)N3CC(=O)N[C@H]4CCCC[C@H]43)cc12
",1.54122,0.74542621201,3.6144702603577112
"C[C@@H](CC(=O)N1CCCCCC1)[NH2+]CCc1nc2c(s1)CCCC2
",2.309,0.857128800026,3.66547235842586
"CN(C)c1ccc(C[NH+]2CCC[C@H]2c2nc(-c3ccccc3)no2)cn1
",2.1176,0.766697288267,4.089680376565379
"NC(=O)[C@@H](c1ccc(F)cc1)N1CCc2ccccc21
",2.4148,0.930732674983,2.5446763561893397
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](Sc2nccc(=O)[nH]2)C1
",-1.5135,0.6772708341249999,5.007145426837374
"O[C@H](Cc1ccccc1)C1CC[NH+](Cc2cnc(N3CCOCC3)nc2)CC1
",0.7117,0.782783767894,3.791026092875813
"O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cc2ccccc2o1
",4.8266,0.479167396905,2.176777549756244
"CS(=O)(=O)c1cccc2c1CCCN2Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
",2.6671,0.4650451636,2.7507703624217896
"C[C@@H](Cc1cccs1)N(C)C(=O)NCc1ccc(-n2cccn2)cc1
",3.7064,0.713098796726,2.8102639224806167
"CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCCO3
",3.09192,0.680538177516,2.4944737722079435
"COCc1ccc(C(=O)NCc2nccc3ccccc23)cc1
",3.3112,0.7726594584119999,1.893701885488184
"COc1ccc(C)c2c1N(C(=O)Cc1ccc(-n3cnnn3)cc1)CCC2
",2.50122,0.7112180263339999,2.4439022931989687
"CCc1nc(Nc2ccccc2F)c2c3c(sc2n1)CCC3
",4.6251,0.732217186383,2.2991930687252182
"CCOC[C@H]1CCCN(C(=O)c2cc(C)cc(Br)c2O)C1
",3.35182,0.8834088882629999,2.7535965587255333
"[NH3+][C@@H]1C=C[C@H](C(=O)N(Cc2cccs2)C[C@H]2CCCO2)C1
",1.4423,0.845501819356,4.207008904767735
"C[C@@H](NC(=O)COCC(F)(F)F)c1ccc(Cl)s1
",3.1576,0.894417529594,2.8570627276805047
"N#Cc1ccc(OCCC[NH+]2CCN(c3cccc(F)c3C#N)CC2)cc1
",1.7430599999999998,0.798362677741,3.3471277369859505
"C[C@H]1CCCCN1C(=O)c1cc(Cl)c2cccc(Br)c2n1
",4.6653,0.701344386722,2.7433500811820366
"Cc1cccc(C)c1OC1CCN(C(=O)C(=O)Nc2ccc3c(c2)COC3)CC1
",3.34214,0.796139011325,2.5225635313451367
"CC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1
",3.09492,0.918687686417,1.970341185161086
"CN/C(NCc1ccccc1OC)=[NH+]\C[C@@H]1CCCO1
",-0.3802,0.526262900774,3.5448313331542973
"COC[C@H]1CCN(C(=O)c2cn(C3CCCCC3)nn2)C1
",1.8918,0.855305042358,2.8661489612128133
"COc1ccc([C@@H]([NH2+]CCc2c(C)noc2C)C(C)C)cc1
",2.80324,0.850047958668,3.5634448392032145
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(C)Cc1csc2ccccc12
",4.0784400000000005,0.731887626202,3.102126001200996
"C[C@H]1CCCCCN1c1ccc(S(N)(=O)=O)c(N)c1
",1.6851,0.814677045714,2.7417514227279014
"CC(C)(C)S(=O)(=O)N1CCC[C@@H]1[C@@H]1CCCC1=O
",1.9483,0.7767943933570001,3.4383063940652923
"C/C(=C/C(=O)N[C@@]1(C#N)CCSC1)c1ccc(F)cc1F
",2.88358,0.866713608522,3.4856403253037818
"O=C(Nc1ccccc1N1CCCC1=O)c1cccc(S(=O)(=O)NC2CC2)c1
",2.5064,0.7791872938240001,2.0951933284990787
"COc1cccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2ccoc2C)c1
",3.94892,0.551530992847,2.326211624817928
"COc1ccc(C(=O)N2CCC(C(=O)NCCC3=c4cc(F)ccc4=[NH+][C@@H]3C)CC2)cc1
",0.146,0.6919776969529999,3.4436561911682126
"C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1
",4.9943,0.550210815352,2.786414671675775
"COc1cccc([C@H](C)[NH2+]CC(C)(C)c2cccs2)c1
",3.3589,0.8507574647470001,3.6496073278492567
"Cc1cccc(CN2CCO[C@H](CO)C2)c1
",1.18812,0.842139913566,2.3911916800469566
"CC(C)c1ccc(NC(=O)CNC(=O)c2ccoc2)cc1
",2.7715,0.8823451738600001,1.937816762544294
"C[C@H](O)c1cnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
",3.0498,0.6866763336409999,3.25510405064297
"COCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(OC)cc1
",3.6466,0.637436899165,2.6757707908497927
"CCn1c(C[C@@H](CC(C)C)[NH2+]C)nc2ccccc21
",2.2066,0.851153471295,3.4780666733698564
"Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.64094,0.671122904912,2.8725978586683105
"Cc1ccccc1[C@@H]1SCC(=O)N1CCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
",4.75172,0.702041230002,2.8816964734443893
"C[C@H]1CCC[C@@](C#N)(NC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C1
",-0.43192,0.7484822600309999,4.527695365362002
"O=C1NCC2(CCN(C(=O)c3cn(CC[C@H]4CCCC[NH2+]4)nn3)CC2)O1
",-0.5013,0.779717277269,4.6622670078205966
"COCC[NH+](C)CCNC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",1.2222,0.810259443799,3.8977192862008847
"CCC[NH2+][C@@H](Cc1nc(C)c(C)s1)c1cccc(F)c1
",3.15624,0.858720206054,3.823183701475632
"C[C@H]1CN(C(=O)Cc2cn3cc(Cl)cc(Cl)c3n2)C[C@@H](C)O1
",2.8194,0.83759832847,3.3232337451844733
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@@H]3SCCc4ccccc43)C2)c1
",3.2539,0.726698704274,3.5164609058984335
"CCOC(=O)[C@@]1([NH2+]C2CC2)CCC[C@@H](OCC)C1
",0.9932,0.731406734689,4.437913778680678
"CC[C@H](C)n1ncc(C(=O)Nc2cc(C)c(Cl)cc2OC)c1C1CC1
",4.9542199999999985,0.7575572944140001,2.9113893749693056
"COc1cccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1
",4.02722,0.449805284048,2.838571078489084
"O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1cc([N+](=O)[O-])ccc1Cl
",4.5043,0.454314140558,2.3924780818548683
"C[C@H]1CC[C@@H]([NH2+][C@@H](C)C(=O)OC(C)(C)C)C1
",1.4686,0.750702430615,4.4945787930112235
"CCN(CC)c1ncnc(Nc2cc(C)ccn2)c1N
",2.35202,0.8702250886949999,2.465054531655173
"C[C@@H]1C[S@@](=O)CCN1CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
",2.5611,0.8722903488570001,3.4814741606806314
"Cc1cc(C(=O)COC(=O)C2(O)CCCCC2)c(C)n1-c1ccccc1
",3.5152400000000004,0.643076497107,2.346885126976831
"CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1cc(C(C)C)no1
",3.8419,0.831420017134,2.2463128039900173
"O=C1CCc2c(O[C@@]34CCC[NH+](CC3)C4)cccc21
",1.0155,0.870219145903,5.437339121429516
"Cc1nc2ccc(NC(=O)C(=O)NC3CC[NH+](CC4CCCCC4)CC3)cc2o1
",1.81852,0.6892333155779999,3.433495141301445
"NC(=O)COc1ccc(Oc2nnc(-c3ccccc3)s2)cc1
",2.8615,0.746331851488,2.108319336693695
"COc1ccc(NC(=O)C(=O)NCC2CCC2)cc1OC1CCCC1
",2.8714,0.770742331224,2.11709067279636
"C[C@H](C(=O)NCc1cccnc1)n1cccn1
",1.1555,0.8676980284739999,2.575143279133542
"Nc1nnc(SCc2ccc(F)c(F)c2)s1
",2.6908,0.8572923927320001,2.224856167656025
"CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)s2)sc(C)c1C
",4.43774,0.7701011806460001,2.257839511032909
"Cc1cnn(C2C[NH+](CC(=O)N(Cc3cccs3)C3CC3)C2)c1
",0.88382,0.8670869925679999,3.608859299601052
"Cc1ccc(NC(=O)c2ccc(-c3cc(N4CCOCC4)ncn3)cc2)cc1Cl
",4.1943199999999985,0.6728962133949999,2.1168363500926546
"[NH3+][C@@H]1CC[C@H](Nc2c(Cl)cc(Cl)cc2Cl)C1
",3.2217,0.844481652709,3.8114768560091234
"COc1ccc(C[NH2+][C@@H]2CCCC2(C)C)cc1[N+](=O)[O-]
",2.2455,0.665151534645,3.791392572604503
"Cc1nc(C2CC[NH+](CCOc3ccccc3Br)CC2)no1
",1.98182,0.882997400598,3.6468262418021418
"C=CCNC(=O)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1
",3.8141,0.787684775348,2.3152311191276813
"CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)c1ccc(Cl)cn1
",2.8643,0.911803707194,2.706678008728357
"Cn1c(SCC[NH+](C)C)nnc1-c1ccccc1F
",0.8578,0.838567187262,3.1412762294461425
"Cc1ccc(-n2[nH]c(C(=O)N[C@@H]3C[C@@H]3C)cc2=O)cc1
",1.61222,0.898078467594,3.1542207494788035
"CCCN(CCC)C(=O)CN1CCOC[C@@H]1C(N)=O
",-0.1789,0.7193858477889999,2.921684854680562
"Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(C)n2C)c(C)c1
",1.89578,0.771995547159,2.2171709194345617
"CC(C)c1c(C(=O)N[C@H](C)c2cc3ccccc3o2)cnn1-c1ccccn1
",4.6279,0.528302684664,2.8306519617358674
"CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)c1ccc(F)c(F)c1
",3.321,0.908409344573,2.846431832527184
"CN(Cc1[nH+]ccn1C)S(=O)(=O)c1ccc2c(c1)OCCO2
",0.4311,0.834650677854,3.3482593373356413
"COc1cccc(C(=O)Nc2ccnn2Cc2ccc(C)cc2)c1F
",3.63982,0.7518013846289999,2.077689589372742
"[NH3+][C@H]1CC[C@@H]([NH2+][C@@H]2C[C@H]2c2ccccc2)C1
",0.2689,0.7487755112160001,5.191005797227664
"CCCCC1CCC(C(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)CC1
",2.3089,0.804007946893,4.451688874025475
"N/C(=N\O)[C@@H](NC(=O)c1ccncc1Cl)C1CCCCC1
",2.1601,0.344316865595,2.922606143763524
"C[NH2+][C@](C)(C(N)=O)C1(C)CC1
",-0.7763,0.5800418360390001,4.764862381575564
"Cc1cc(F)ccc1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1
",-0.51058,0.715018223489,4.000671116242309
"CC[C@H](C)NC(=O)C[C@H](c1cccc(F)c1)c1cn(C)c2ccccc12
",4.7541,0.6519923092459999,2.9247771487909913
"CC(=O)Nc1cccc(NC(=O)N2CC[C@H](OCCC(C)C)C2)c1
",3.3139,0.8239562347339999,2.562497987423729
"O=C(/C=C/c1cccs1)Nc1ccc(I)cc1
",4.0046,0.631264968428,2.1025155614323925
"C[C@H]1Cc2ccccc2N1CC(=O)NCc1ccco1
",2.347,0.928204499069,2.5225339856741904
"CC[C@H](C)[C@H](NC(=O)/C=C/C1CC1)C(N)=O
",0.9688,0.6692766449650001,3.2723449379272047
"CC(C)N(C(=O)CCc1ncc(-c2ccc(F)cc2F)o1)C1CCC1
",4.3419,0.7473032712630001,2.4878806676147693
"CCn1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)c1=O
",1.8146,0.799300826981,2.3797834138581155
"Cc1ccc(C(=O)N2CCC[C@@H](OCc3ccc(F)c(F)c3)C2)cc1
",4.09462,0.8038437238130001,2.411056798970323
"CCc1cccc(C)c1NC(=O)Cn1nc2cc(C)nc(N3CCc4ccccc4C3)n2c1=O
",3.27164,0.490013824728,2.6704415206545797
"CC[C@H](C(=O)[C@H](C#N)c1ccccn1)c1cccc(C(F)(F)F)c1
",4.47048,0.7763290596510001,3.3059930028326283
"CCC[C@H](C)[NH2+]C[C@H]1CCCN(c2ncccn2)C1
",1.445,0.853189943015,3.9539130584510427
"C[C@@H](CCO)Nc1ncc(Cl)cc1F
",2.0569,0.8170023357680001,2.917185680902996
"Cc1cnn(CCC(=O)N2CCC[NH+](Cc3cscn3)CC2)c1
",0.35552,0.877956748299,4.194794393835787
"Cc1ccc(Cn2c(=O)c3c(nc4n(C(C)C)c(C)c(C)n34)n(C)c2=O)cc1
",2.70386,0.547199530616,2.5570263705735954
"CCC(=O)Nc1cccc(NC(=O)N[C@H]2CCC[C@H](CC)C2)c1
",4.1254,0.7349842131540001,2.7042108593904075
"C[C@H](NS(C)(=O)=O)C(=O)N1CCN([C@@H](C)c2ccc(Cl)cc2)CC1
",1.4829,0.8566915515469999,2.898687795732036
"Cc1ccc(C(=O)NNC(=O)c2ccc(-c3cscn3)cc2)c(O)c1
",2.89892,0.626330971165,2.196089806057465
"NC(=O)CC[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2Cc2ccccc2)C1
",2.72,0.735729054602,2.632361690308981
"CN(CCCNC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)c1ccccc1
",2.8942,0.777144187719,2.74912362067408
"CCc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1
",2.9708,0.481675824732,2.5443836130387307
"O=C(N[C@H]1CCOc2ccccc21)N(CCC(F)(F)F)C1CCCC1
",4.4168,0.8306678474570001,2.9681987274643653
"CCN(C(=O)c1cccc(-n2nc([O-])ccc2=O)c1)c1ccc(F)cc1
",2.1119,0.7232500910709999,2.5936444525827334
"COC(=O)[C@]1(NC[C@H]2CCCO2)CSCC(C)(C)C1
",1.8299,0.804860748843,3.892347168491945
"O=C(c1cc(F)ccc1O)N1CCC[C@H](C(=O)N2CCOCC2)C1
",1.2423,0.892659226339,2.558855105678606
"Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)o1
",4.51952,0.420665711035,2.1395155915395883
"O=C1N=C(SCCN2C(=O)c3ccccc3C2=O)N=C2SCC=C12
",1.9837,0.7771960610549999,3.2060154126856717
"Cc1ncc([C@H](C)NC[C@H](CC(C)C)[NH+]2CCCC2)s1
",2.19552,0.809985482111,4.819550719508774
"C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)n1cccn1
",1.3293,0.850259010988,3.869517193590696
"O=Cc1cnc(Nc2ccc(Br)cc2)nc1
",2.7952,0.871561810243,2.1331782412346207
"Cc1nn(-c2ccccc2)c(Cl)c1CS[C@@H](C)[C@@H](C)O
",3.83662,0.8830906543320001,3.217044525702578
"CCN(C[C@H](C)C#N)C(=O)Nc1cccc(Cn2nc(C)cc2C)c1
",3.56172,0.8531221468179999,2.825146280340148
"COc1ccc2c(c1)OCC(C(=O)Nc1ccccc1F)=C2
",3.2488,0.930871555091,2.13914973081313
"Cc1cc(C)n(CCNC(=O)CNC(=O)c2c[nH]c3ccccc23)n1
",1.52744,0.641804180309,2.1883203586035123
"Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)cc12
",4.78132,0.31922941725000004,2.457366614198314
"C1=CC[C@H]([C@@H]2OC[C@H](COCCN3CCOCC3)O2)CC1
",1.433,0.5534252226240001,3.755748663369787
"CCOCCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@@H](C)C3
",3.8904,0.382283951812,3.3431808352368435
"Cc1ccc(C[S@](=O)Cc2nc(C)cs2)cc1
",3.2088400000000004,0.836540544548,2.9145302296829914
"C[C@H]1Oc2ccc(NC(=O)CCCNC(=O)c3cccs3)cc2NC1=O
",2.6162,0.676268791369,2.7242454501959092
"CC(=O)N1C[C@@H](C(=O)Nc2nc(C)c(C)s2)Oc2ccccc21
",2.51254,0.916457619205,2.7900897188931917
"Cc1noc(C)c1CS(=O)(=O)CCCNc1ncccn1
",1.49844,0.7811392693070001,2.5737635682809312
"CC[C@@H]1CC[C@H]([NH+](CCc2nccs2)C(C)C)C1
",2.5576,0.8365160556199999,4.7490993958849295
"CC[C@H](C)CN(CC)C(=O)[C@@H]([NH3+])CC(N)=O
",-0.6331,0.635045969036,3.9743869105886898
"CCCC(=O)Nc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
",1.7086,0.488680310203,2.3755552817938654
"CC(C)(C)c1nnsc1C1(O)[C@H]2CCCC[C@H]21
",2.8432,0.829723873389,4.132654065741466
"O=C1Cc2cccc(C(=O)NCC3CCCCC3)c2N1
",2.4913,0.886924243313,2.254483434648732
"CCCC(=CC(=O)Nc1ccc(C(N)=O)c(Cl)c1)CCC
",3.904,0.724931820707,2.382779652820833
"CCn1nc(C)c2nc([C@@H](C)Cl)n(CC3CCOCC3)c21
",3.28752,0.8001482036149999,3.4071957135158035
"C1=[N+]([C@@H]2CCN(c3ncnc4scc(-c5ccccc5)c34)C2)CCC1
",3.8141,0.653305231729,3.6084884609421564
"C[C@@H](Oc1ccc(OC(=O)c2cc(C#N)cn2C)cc1)C(N)=O
",1.36858,0.669429634859,2.8962780087283573
"CCc1ccc(NC(=O)C(=O)NCCNc2ncc(Cl)cc2Cl)cc1
",3.1176,0.5235978857620001,2.1246417856271917
"Cc1cc(C)n([C@@H](C)C(=O)N[C@H]2C[C@@H]2C)n1
",1.58554,0.8496362502770001,3.2780095622419942
"CS[C@H]1CC[C@H](NC(=O)c2c(Cl)ccc(Cl)c2Cl)C1
",4.6607,0.776077919383,3.2265544086393163
"CSCC[C@@H](NC(=O)C1CCCC1)C(=O)Nc1ccc2oc(=O)[nH]c2c1
",2.4877,0.6869471063760001,2.822264992815452
"O=C(c1cccnc1Cl)N1CCC(O)(Cn2ccc3nc(-c4ccncc4)ccc32)CC1
",3.814,0.465931068126,2.7129602535621906
"CCSc1ccccc1NC(=O)CSc1nc2ccc(N)cc2s1
",4.7213,0.460480606798,2.2526836401104187
"CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1
",3.40814,0.8044996841230001,2.1091192172491446
"CCc1cccc(C)c1N(C(=O)Cn1c(=O)[nH]c2ccccc21)[C@H](C)COC
",3.26852,0.6716630942030001,2.98999168067078
"CCc1cccc(NC(=O)C(=O)N2CC[C@H](O)C2)c1
",0.7807,0.7866067631839999,2.4864260347631792
"Cc1nc(CNC(=O)[C@H]2C[C@H]2C2CC2)c(C)s1
",2.42224,0.891397942441,3.504509432074328
"Cn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)Cc1ccccc1
",3.2127,0.614866310216,2.150747193900953
"COc1ccccc1CCNC(=O)C1CCN(Cc2nc3ccc(C)cc3[nH]2)CC1
",3.45082,0.6171541213480001,2.168521778096281
"Cc1ccoc1C[NH+]1C[C@@H](C)[C@@H]1c1ccccc1
",2.36392,0.8751128483859999,4.472118313392762
"CN(Cc1cccs1)C(=O)CCc1cnn(-c2ccccc2)c1
",3.525,0.6791644706100001,2.162699589276933
"O=C([O-])[C@H]1CCCCN1C(=O)c1cc([N+](=O)[O-])c[nH]c1=O
",-0.9723,0.590131863148,3.270483533456791
"CC[C@H](C)NC(=O)CCNC(=O)C1=NN(c2ccccc2)C(=O)CC1
",1.5904,0.793810744154,2.6770934279751213
"CCCCOc1ccc(CN2CCO[C@H](c3nc(C)cs3)C2)cc1
",4.20392,0.675878162679,2.6987714793049817
"CC[C@@H](CO)NC(=O)NC[C@@H](C)c1ccsc1
",1.9217,0.7322669091399999,3.1864279263460134
"Cc1ccc(Cn2ccn(-c3ccc4c(c3)OCO4)c(=O)c2=O)cc1
",2.08462,0.690129612966,2.238672390022796
"Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N[C@H](C)c2ccccn2)o1
",2.42446,0.7212449958730001,3.254023872313393
"Cc1ccc(N2C[C@@H](C(=O)N3C[C@H](C)OC[C@@H]3C)CC2=O)cc1
",1.98372,0.8426174817800001,3.1839959148125505
"C[NH2+][C@@H](Cc1ccsc1)C(C)(C)[NH+]1CCCC1
",0.3097,0.772118685529,5.280953306606069
"CCc1ccc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCOC)cc1
",2.4087,0.6416612002100001,2.708476434349937
"CSCCC[NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1
",-0.0255,0.686647618618,4.07449403901196
"O=C([O-])c1cc2cnc(Cl)cc2[nH]1
",0.5798,0.690021468463,3.1322012884703643
"Cc1nc(N)sc1-c1nc([C@]2(C)CCCO2)no1
",2.10932,0.898871237482,3.6573429313004127
"CCC[C@@H](CC[NH3+])CCc1nc2cc(C)cc(C)c2o1
",3.4255400000000003,0.824081622606,3.6262419432338735
"CN(C[C@@H]1CCC[NH+]1C)C1(C[NH3+])CCC(C(F)(F)F)CC1
",0.3285,0.7887722170810001,5.3376390419468445
"Cc1cc([C@H](C)NC(=O)N(Cc2cccnc2)C[C@@H]2CCCO2)c(C)s1
",4.21174,0.792277480233,3.19349072780731
"Cc1cc(C(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)ccc1F
",2.36132,0.8952347076780001,2.892138882827698
"O=C(Cc1ccc(F)cc1F)Oc1cccc(Oc2ncccn2)c1
",3.6952,0.508176514746,2.231255082330488
"CCO[C@H](C)c1nc(C[NH+](C)CC(N)=O)cs1
",-0.2594,0.731978747509,4.6658986870376795
"O=C(NCc1cc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.384,0.707972389996,2.1424263480814663
"COC(=O)[C@H](Cl)Cc1ccc(Cl)cc1F
",2.802,0.605635826754,2.670946574338659
"CCn1c(=O)c2ccccc2n2c(CNc3ccccc3NC(=O)C[C@@H]3C=CCC3)nnc12
",3.971,0.407959412632,3.1119820970867087
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccnn3Cc3cccc4ccccc34)c12
",4.80442,0.410280856346,2.5361646081511555
"CCOCCN(CC)c1ccc(C(=O)NC)n[nH+]1
",0.1181,0.7192838186920001,3.584202502914992
"CCN(CC)C(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12
",4.775,0.659606949634,2.1307574116912686
"COc1ccc(OC)c(-n2c(SC)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1
",4.7064900000000005,0.241812740083,2.509570362421787
"OCC1([NH2+]C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCCC1
",1.7015,0.876488826718,3.953546439144718
"O=C(NCC1CC1)C1CCN(S(=O)(=O)[C@H]2C=C[C@H]([C@@H]3C=CN=N3)O2)CC1
",1.1836,0.708096647964,4.4640281468948935
"CN(CCCOc1ccc(F)cc1)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
",2.519,0.759214498993,3.1394606920638783
"Cc1cccc(-n2c(C)cc(/C=N\c3ccc(O)c(C(=O)[O-])c3)c2C)c1
",3.22226,0.724807574364,2.755102566386737
"C[C@@H](CCO)S[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1C#N
",3.96658,0.861007130772,3.752604627306087
"N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1
",4.93208,0.729643140453,2.8603122087960795
"C[C@H]1CN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CCO1
",3.1684,0.7996941264499999,2.878040610798422
"Cc1ccc(NC(=O)NCc2ccccc2)cc1N1CCCCC1=O
",3.83362,0.862634550524,1.8899685438689515
"CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(OCC)ccc2ccccc12
",4.7289,0.653186223003,3.122640439935866
"COc1cc(C)c([C@H](C)[NH2+][C@@H]2CC(=O)N(C3CC3)C2)cc1OC
",1.39992,0.871250075213,3.906839532256003
"C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCC1
",2.9315,0.6891367194760001,2.8206702360602183
"C=CCC[C@H](C)[NH+]1CC[C@H](NS(C)(=O)=O)C1
",-0.4525,0.6485896505390001,5.162709536686154
"O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(O)c(Cl)c1
",2.8216,0.802045423609,2.195000027385434
"Cn1c(=O)oc2cc(NC(=O)N3CCCCCCC3)ccc21
",2.9295,0.87263823426,2.1239409396043385
"Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)cc1
",4.33144,0.455544849319,2.3934947241498428
"C[C@@H]1CC[NH+](CC(=O)N[C@@H]2CCCCNC2=O)[C@H]2CCCC[C@@H]21
",0.2548,0.714447930197,4.847581364414124
"CCCc1c(C(=O)Nc2ccc(N(C)C)cc2C)[nH]c(C)c1C(C)=O
",4.10494,0.7481205841699999,2.3371784462799727
"COCCN(Cc1cccnc1)C(=O)Cc1c(Cl)cccc1Cl
",3.6061,0.744500583423,2.1248711339205784
"O=C(Nc1ccccc1)N(Cc1nnc2n1CCCCC2)c1ccccc1
",4.2432,0.725304490772,2.2191542310687904
"[NH3+][C@H]1CCC[C@H](Nc2cccc(-c3cnco3)c2)C1
",2.3066,0.888877032981,3.740186614894599
"CCOc1ccc(NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
",3.6813,0.802606971049,1.8238873565779803
"N#CCOc1cccc(CC(=O)NNC(=O)Cn2ccc3ccccc32)c1
",1.93378,0.6588825858780001,2.274890458879442
"CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CC[NH+](CC(=O)Nc2ccccc2)CC1
",0.0225,0.555516259176,3.545123257503703
"C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C(=O)N1CCCC1
",3.7084,0.592472154938,3.2146003154968827
"CCCn1c(C)cc(/C=C(/C#N)C(=O)N(C)[C@H](C)c2ccco2)c1C
",4.23452,0.560677919005,3.26236697677926
"CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccccc2C)c1
",3.52924,0.418722716737,2.638068055985768
"O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nccs2)cc1
",2.227,0.686311961984,2.8109075948531004
"CCC[C@@H](C)NC(=O)[C@@H](C)[S@@](=O)Cc1nc2ccccc2s1
",3.2383,0.829599732877,3.4790793098703663
"CC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3sccc3C)CC2)[C@H]1OCc1ccccc1
",3.94942,0.5639168809489999,4.5669120074677805
"CC[C@H]1CN(C(=O)C(C)C)CC[C@H]1[NH2+][C@@H](C)c1ccncc1
",1.9891,0.908938749666,4.244462916427744
"CCCC1(CCC)CN(c2ccc(Cl)cc2N)C1
",4.3288,0.77059281169,2.5530688011881466
"NC(=O)CCn1ccc(NCc2c(Cl)cccc2N2CCCC2)n1
",2.6242,0.8043245036319999,2.4074996936221247
"Cc1ccc(-c2csc(NC(=O)c3ccc(-n4cccn4)c(F)c3)n2)s1
",4.75712,0.527580352655,2.383054720232892
"Cc1nc(C(C)(C)NC(=O)Nc2cccc(F)c2C)sc1C
",4.26426,0.8509697180329999,2.5472420012545527
"COC(=O)c1cccc2c1N[C@@H](c1cccnc1)[C@@H]1CC=C[C@H]21
",3.6947,0.660076946744,3.413499531345272
"Cc1ccc(C(=O)N2CCc3cc(CNC(=O)CCc4ccccc4)ccc32)cc1
",4.44692,0.638265857591,1.9476708497143167
"CC[C@H]1CN(Cc2ccc(CC(C)C)cc2)[C@@H](CC)C[NH2+]1
",2.8213,0.847738884749,3.880492085246095
"NC(=O)C1(C[NH2+]Cc2ccsc2)CCOCC1
",0.0936,0.804019377545,3.7771146195171657
"CC(C)(C)c1nc(CN2C[C@@H](O)Cc3ccc4ccccc4c32)no1
",3.4439,0.7596287002650001,3.186751490194592
"CCNS(=O)(=O)c1cc(N)c(Cl)cc1C
",1.52882,0.8046920842309999,2.2018455448394203
"COc1cc(C)ccc1OCc1cc(C(=O)NCc2n[nH]c3c2CCC3)no1
",2.7124200000000003,0.648321887464,2.550940877995997
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)c1cccnc1Cl
",2.2085,0.828011534288,3.24193288434008
"COc1cc(OC)c([C@@H]2CC(=O)c3c(C)cc4oc(=O)cc(C)c4c3O2)cc1OC
",4.14214,0.574789715627,3.115456251016215
"O=C(Cn1nc2ccccn2c1=O)NCCn1cccc1
",0.1139,0.742295869137,2.4657992320336817
"C[C@H](NC(=O)C(=O)Nc1cccc(OC(F)(F)F)c1)c1cc2ccccc2o1
",4.1473,0.628873133952,2.705334284221076
"COc1cc(-c2nc(C)c(C(=O)NCc3cccnc3)s2)cc(OC)c1OC
",3.46932,0.6408655839,2.208374243786324
"Nc1c(NCCN2CCOCC2)ncnc1Nc1ccc(Br)cn1
",1.704,0.686296479024,2.469548408385624
"C[C@H](NC(=O)N(C)C)[C@@H]1CCCC[NH2+]1
",-0.238,0.6563521251300001,4.717559812874829
"CC(C)c1cnc(CN2C[C@@H](c3ccc(F)cc3)C[C@H]2C)o1
",4.3151,0.807331166103,3.3073756155827168
"CCn1c(SCc2nnc(C)o2)nnc1-c1ccoc1C
",2.85014,0.665216486479,2.604475158893708
"CS(=O)(=O)CCC1(c2cccc(Br)c2)C[NH2+]C1
",0.6986,0.903636554375,3.462478956422496
"CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1OCc1cccc(Cl)c1
",3.175,0.7283448694720001,2.3691826587443523
"COC(C)(C)C[C@H](C)NC(=O)N(C1CC1)[C@H](C)c1ccccc1F
",4.2643,0.775119969323,3.36861583937109
"CCC[C@H](C)NC(=O)c1cccc(C)c1
",2.91342,0.7973169381790001,2.017152887659486
"Cc1c(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cnn1C(C)C
",3.58252,0.8490125576909999,2.725038814138255
"CC[NH2+]C[C@@H](c1cccc(OC)c1)[C@@H](C)CC
",2.4082,0.772868198494,3.806611887066144
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(SCc3cccnc3)cc2)C1
",1.4942,0.5132125324719999,3.741846589659119
"NS(=O)(=O)C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2F)C1
",1.2388,0.6717861877860001,2.864349120501325
"COc1ccc(OC(=O)c2ccn(C)c(=O)c2)c2ccccc12
",2.7663,0.548132139253,2.0716635599560824
"CCOC[C@@H]1CCN(C(=O)N[C@@H](C)c2nc(-c3cccc(F)c3)no2)C1
",3.0047,0.8454165798090001,3.143165571882154
"CC[C@@H](C)NC(=O)CCNC(=O)N(C)[C@H](C)CC
",1.7311,0.734995649304,2.903789863787061
"CC(C)[NH+](C)CCC(=O)N(C)CCC(N)=S
",-0.5658,0.616119962947,4.24154197778739
"C[C@@H](Nc1ncnc2sccc12)c1ccc(OCC(=O)NC2CC2)cc1
",3.5218,0.6518479976630001,2.7086636373060973
"CC(C)OCc1cccc(NC(=O)C[C@@H](O)c2ccccc2)c1
",3.6738,0.797461822537,2.3795413054316534
"Cc1ccc2c(c1)CCCN2C(=O)Cc1ccc(C)nc1
",3.22034,0.832909342088,2.1042666973552464
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)CCCN1CCOC1=O
",2.1758,0.7566611031470001,3.354836359475984
"CC(C)[C@H]1C(=O)NCCN1C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",0.5593,0.853127217754,3.1786787142291733
"CC(C)(C)C(=O)[C@@H](Oc1ccc(N)cc1)n1cncn1
",2.0531,0.866585915135,3.029773551625482
"CN1C[C@H](NC2=[NH+]CCCCC2)CCC1=O
",-0.7501,0.643279396307,4.252421780381404
"O[C@H](c1ccc(Cl)cn1)[C@@H]1CCO[C@]2(CCOC2)C1
",2.3541,0.906033103613,4.3642999744644095
"CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)NC(=O)c3ccc(F)cc32)cc1
",2.5628,0.867159992337,2.7664940988445568
"CC(C)C[C@H](C(=O)NNc1cccnn1)N1CCCCC1=O
",1.3469,0.783114960941,3.159412532324477
"CC[C@H]1CN(C(=O)CCC(=O)N2CCOc3ccccc32)CCO1
",1.8296,0.8496710137989999,2.780895741130113
"COc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1F
",3.2138,0.570408551176,2.4601000521551715
"C[C@H]1CC[C@H](C)N(C(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)C1
",2.0712,0.725798531241,3.421133708225456
"[O-][N+]1=C(CN2CCOCC2)C(CN2CCOCC2)=[N+]([O-])[C@H]2CCCC[C@@H]21
",-0.1218,0.525848310346,4.189707906929753
"Cc1noc(-c2ccc(C(=O)NC[C@H]3CCOC3)cc2)n1
",1.81132,0.934082614744,2.6032876749580858
"O=C(NCCn1cccc1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1
",0.5246,0.777071376356,3.4459012368521296
"CC(C)CCN1C[C@@H](C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O
",2.6687,0.891935998938,2.9564252260271875
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)/C=C/c1cccc(F)c1)C2
",1.5533,0.823907297203,5.178344221373744
"CC(C)CCC[C@H](C)[NH2+]C[C@H]1CN2CCCC[C@@H]2CO1
",2.0179,0.778150132797,4.365300074881977
"CC1(C)CC(=O)C2=C(C1)O[C@@H](N)[C@@H](C#N)[C@@H]2C1=c2ccccc2=[NH+]C1
",-0.7347199999999999,0.738818204315,5.073601553839535
"CCCCN1C[C@@H](C(=O)Nc2nc(C)cs2)CC1=O
",2.03862,0.902285891751,2.6430417096543253
"C[C@H]1OCC[C@H]1C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
",3.2343,0.910831751648,3.343006565223037
"CCNC(=O)COc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
",2.9351,0.64075119775,1.9047435438689495
"CCOc1ccc(CC(=O)N(CC)c2ccccc2)cc1
",3.6809,0.786989621917,1.7176520819706305
"CCCCNC(=O)[C@@H]1CCCN(C(=O)c2cnc(C)cn2)C1
",1.55352,0.845297536414,2.5943174951036334
"COc1cc(OC)c(N2C[C@@H](C(=O)N(C)Cc3nc4ccccc4s3)CC2=O)cc1Cl
",3.9784,0.537830943619,2.8965187108612795
"COCCn1ccc2c(OCC(=O)Nc3c(C)cc(C)cc3C)cccc2c1=O
",3.59066,0.648350765412,2.221634152290456
"CCOCCOC(=O)Nc1c(C)cccc1C
",2.88844,0.794475484367,1.8874966964068418
"CCn1c(SCC(=O)N[C@H](C)C(=O)N2CCCCC2)nnc1C1CC1
",1.7847,0.75062954719,2.7477602411619344
"C[C@H](N[C@@H](CO)c1cnn(C)c1)c1ccnc(Cl)c1
",1.8527,0.8261705926999999,3.3644873716849784
"CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1
",2.43024,0.407692902096,2.719053922929188
"Cc1c(Cl)cccc1NC(=O)CN1C(=O)S/C(=C\c2cccs2)C1=O
",4.38492,0.750382399473,2.256870576835981
"Cc1ccc([C@@H]2CN(Cc3csc(C)n3)CCO2)c(C)c1
",3.64186,0.842587966524,2.7761859221207583
"C[NH2+][C@@H](Cc1cc(C)ccc1[N+](=O)[O-])C(C)C
",1.66352,0.630331937716,3.663061960452223
"[NH3+][C@H]1C=C[C@@H](C(=O)N2CCC(CC(=O)[O-])CC2)C1
",-1.4484,0.659772981353,4.541164547911449
"COc1cccc(N2CCN(C[C@@H](O)c3ccc4c(c3)C[C@H](C)O4)CC2)c1
",2.8742,0.872472607445,2.9151589417457178
"Cc1c([C@H](C)NC(=O)Nc2ccccc2SCCC(N)=O)oc2ccccc12
",4.5914199999999985,0.485499394314,2.8348140235664427
"C[NH2+][C@H]1[C@@H](Sc2ccc(F)cc2)CCC1(C)C
",2.6682,0.873679459803,4.170918924709352
"CCC1(CNC(=O)NCc2nc3ccccc3s2)CCC1
",3.6758,0.8610781836470001,2.3956682358167853
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1csnn1
",2.39482,0.7059422108679999,2.3953480393343387
"C[C@@H](NC(=O)c1cnc([C@H]2CCCO2)s1)c1ccncc1
",2.8806,0.935588408682,3.2606523690856246
"Fc1cccc(OC(F)F)c1CNC1=[NH+]CCCN1
",-0.0534,0.7426170127860001,3.6601899691655433
"Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3cc4ccccc4o3)CC2=O)cs1
",3.66272,0.410712913869,3.1538491983074097
"O=S1(=O)CC[C@@H]([C@H](O)c2ccc(C3CC3)cc2)C1
",2.0321,0.914829115044,3.0521325479114485
"Nc1ccc2c(c1)CC[C@H]2[NH+]1CCNC(=O)CC1
",-0.3391,0.615146866557,4.642670595248727
"C[C@H](NC(=O)[C@H](C)[NH+]1CCC(O)CC1)c1ccc2c(c1)OCCO2
",0.0631,0.747832803477,4.121161554868827
"Cc1cc(C[NH+]2CCC(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c(C)o1
",2.2959400000000003,0.6461668366960001,3.2662934185568755
"CC(C)CC[NH2+]C[C@@H](C)Sc1cccc(F)c1
",2.9158,0.5809792577080001,3.8164429751821736
"CC(=O)N1CCC(C(=O)Nc2ccc(F)c(-n3cccc3)c2)CC1
",2.8134,0.935131342698,2.14993868634296
"C[C@H]([NH2+][C@@H]1CCN(Cc2ccccc2)C1)C(=O)N1CCCCC1
",1.2253,0.8980027812070001,3.5195652990265467
"CCCc1nccn1Cc1cccc(Cl)c1
",3.5373,0.772856891596,1.941559512137628
"O=C(NCCc1c(F)cccc1F)Nc1nccs1
",2.7855,0.900763764236,2.1501874050629777
"Cc1cc(C)c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c(C)c1
",4.2508599999999985,0.484738573403,1.9780584542925137
"CO[C@H]1CCCN(C(=O)C2C[C@H](C)O[C@@H](C)C2)C1
",1.8274,0.760490743156,3.440493260138325
"C[C@@H](NC(=O)c1nn(CCO)c2c1CN(Cc1nccs1)CC2)c1ccccc1
",2.3812,0.6241011640699999,3.020995464968056
"N#CCCCCN1CCc2ccc([N+](=O)[O-])cc2C1
",2.64678,0.461146086458,2.2966386871142617
"Cc1cc(C)cc(NC(=O)C(=O)N2CCc3ccccc3C2)c1
",2.82684,0.8180285127670001,2.0602990629146625
"Fc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)CC2)cc1
",3.214,0.74765198686,3.5931790714571914
"Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(N)=O)c(C)c1C
",2.62106,0.608149105853,2.3438834321091857
"CCO[C@H]1C[C@@H](N(C)C(=O)N[C@@H](C)Cn2cc[nH+]c2)C12CCCC2
",2.0699,0.868776851485,5.325310116295605
"CNC(=O)C(=O)Nc1ccc(Oc2ccc(C)nn2)cc1
",1.2618200000000002,0.8382221915889999,2.1440540506798875
"CC(C)[C@H]([NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1)c1nc(C2CC2)no1
",2.8053,0.80535428315,3.8968171297116
"CCN(C(=O)C1(C)CCCC1)[C@@H]1COC[C@H]1C(=O)[O-]
",0.1801,0.74756109661,4.050437840591979
"Cc1c(Br)ccc2c(Br)c(Cl)cnc12
",4.72162,0.64858778002,2.7354315978378856
"C[C@@H]1CCC(=C2C[NH2+]C2)C[C@H]1C
",1.3161,0.528495521364,4.9887430189917055
"O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](Cl)c1ccccc1
",2.6261,0.78828269464,2.487814888865348
"C[C@]1(C(=O)NC[C@@H]2CCCO2)Cn2c(cc3ccccc32)C(=O)N1CCc1ccccc1
",3.3937,0.637932624401,3.241491420146734
"CC[C@H]1CN(c2c(F)c(F)nc(F)c2F)CCO1
",2.2532,0.6062377545000001,3.3183137873351347
"C[C@@H]1CCCCC[C@H]1Nc1ccc([N+](=O)[O-])c(N)n1
",2.9527,0.492330565108,3.078851667766255
"Cc1nn(CCCNC(=O)Nc2ccccc2C(F)(F)F)c(C)c1Br
",4.4930400000000015,0.671471916875,2.2547937701132934
"Cc1cccc([C@H](O)CN[C@@H](c2cccs2)C2CC2)c1
",3.83082,0.8196601490819999,2.978539556987084
"CCOc1cc(Cl)c(Cl)c(/C=N\NC(=O)c2ccc(C)nc2)c1O
",3.56502,0.609291858434,2.526446090703306
"CC1(C)CCC[C@H]1NC(=O)c1cccnc1N
",1.9723,0.8246916669140001,2.9027529588155616
"C[C@H](C#N)NC(=O)C=C1CCSCC1
",1.4680799999999998,0.709074034949,3.9792984495109045
"COc1cccc(N2C[C@H](C(=O)N3CCC(c4nnc(-c5ccco5)o4)CC3)CC2=O)c1
",3.0973,0.5979656671069999,2.9696409919753446
"CCN(CC)C(=O)c1ccc(NC(=O)CN(C)CC#N)cc1
",1.56248,0.782630250942,2.1311933571867563
"Cc1cnn([C@@H](C)[C@H](C)[NH2+]CCCS(N)(=O)=O)c1
",-0.61698,0.676836445984,4.555056394065293
"COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O
",3.289,0.465190933872,2.199559368044774
"CCN(CC(C)(C)O)C(=O)Nc1ccc(C)c(C(=O)OC)c1
",2.40632,0.818932630696,2.2829947099719017
"CC(C)OCC[NH+]1CCN([C@H](C)c2ncc(-c3ccccc3)o2)CC1
",2.0281,0.8386182831450001,3.99094084555754
"C[C@@]([NH2+]Cc1ccccc1Br)(C(=O)[O-])C(F)(F)F
",0.5834,0.896929691012,4.123029462541388
"Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.75602,0.628464879761,4.244603522452679
"CC(C)c1cc(O)n(-c2nc3ccccc3o2)n1
",2.8425,0.7459116941130001,2.681850720109562
"O=C(Cc1csc(-c2cccnc2)n1)Nc1ccc2c(c1)OCCO2
",3.1575,0.769029434973,2.1871082008336082
"CC(C)NC(=O)c1ccccc1NC(=O)C[NH+](C)C1CCC(CO)CC1
",0.8291,0.5890510594,3.550667175767634
"COc1ccc(/C=N/NC(=O)c2ccc3ccccc3n2)c(OC)c1OC
",3.0245,0.530473180328,2.19459729050935
"CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)s1
",4.7492,0.438033354291,2.9430786421190867
"O=C(c1ccc(-n2cccc2)cc1)N1CCC(Oc2nc3ccccc3s2)CC1
",4.7706,0.471339486994,2.3364253866375044
"O=C(Nc1ccc2nc[nH]c(=O)c2c1)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
",3.4732,0.649650884274,2.7489021387820483
"CCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCC(C)CC4)c(F)cc3c2=O)cc1
",4.3091,0.579224573835,2.4882151526184977
"C#CCN(CC#C)C(=O)c1cccc(-c2csc(C)n2)c1
",2.82712,0.806917792904,2.640717935947164
"Cc1ccc(OCC(=O)NCc2sc3nc(-c4cccs4)cn3c2C)cc1C
",4.7447599999999985,0.476310786876,2.6300263908165094
"CCOC(=O)C1C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1
",3.7981,0.390092260575,3.8052347516875
"O=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1
",5.0321,0.545099721863,2.1543423399660337
"CCO[C@@H]1C[C@H](NC(=O)N2CC[NH+](CC)CC2)C12CCC2
",0.2641,0.800538152777,5.153647568160238
"O=C(NCC1=COCCO1)[C@@H]1CC[NH+](C2CCCCC2)C1
",0.2283,0.799597081773,4.783663868902571
"C[C@H]1CCCN(C(=O)CSc2ccc(Cl)cc2)C1
",3.6906,0.7670313625309999,2.316589990123944
"CNC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1N
",1.1535,0.736234614443,2.194788944883456
"CC[C@H](c1ccccc1)[S@@](=O)Cc1nc(-c2cccs2)no1
",4.1981,0.6519077599140001,3.416100863721674
"Cn1c(=O)n(C)c2cc(NC(=O)Nc3ccccc3)ccc21
",2.521,0.761602896445,1.8707496599162847
"CO[C@@H](CNC(=O)NC[C@H]1CCN(c2ccccc2)C1)c1ccccc1
",3.1998,0.791682968066,2.81779819033056
"CN(c1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1F)C1CCCCC1
",4.9644,0.6389672117849999,2.76736849224506
"Cc1ccn(CC(=O)N[C@@H](C)c2nc3ccccc3o2)n1
",2.21012,0.799092168348,2.7946382298130668
"Cc1nc(NC(=O)[C@](C)(N)C(F)(F)F)ccc1Br
",2.37072,0.877348592781,3.294567326342712
"Cc1cccc(C2(CNC(=O)NCCC(N)=O)CCCCC2)c1
",2.3715200000000003,0.752858369,2.310077287766733
"Cc1n[nH]c2ncc(CN[C@H]3CCCCNC3=O)cc12
",1.02462,0.790425790669,3.177922579838648
"Cc1ncn(C[C@H](C)[NH2+][C@H](CO)c2ccccc2)c1C
",1.18544,0.84130956069,4.001312257970311
"NNC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-]
",-1.4382,0.295052439376,2.7556759478758046
"C[C@@H](Nc1ncnc2cccc(F)c12)c1cnn(C)c1
",2.6755,0.792187786919,2.8706488258249667
"CN(C)c1cccc(Oc2cncc(C[NH2+]C3CC3)n2)c1
",1.5607,0.8829182304850001,3.3367566973552467
"CNC(=O)[C@H]1Cc2ccccc2CN1CCC#N
",1.0729799999999998,0.8753049215909999,2.8404334290379705
"CC(=O)c1cn(CC/C([O-])=N/c2nc(CC(C)C)n[nH]2)c2ccccc12
",2.6411,0.399891360178,3.261400827714452
"Cc1cccc([C@@H](CNC(=O)c2cccc3[nH]ccc23)N2CCOCC2)c1
",3.2796199999999995,0.719062700429,2.652008195366921
"CCOC(=O)N1CCC([NH+]2CCC(n3nccc3NC(=O)CC(C)C)CC2)CC1
",1.7084,0.7596058435590001,3.613514077243552
"COc1ccc2nc(C)cc(SCC(=O)Nc3cc(Cl)ccc3C)c2c1
",5.24444,0.586488536344,2.069004199684945
"CC(C)[C@H](CNC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1)c1ccccc1
",3.1576,0.85002827755,3.9709883580961765
"CCC[C@@](C)(Nc1cc(C)cc(C)c1)C(=O)[O-]
",2.0240400000000003,0.851819544394,3.2174250373753
"CSC[C@H](C)CNC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C
",0.55,0.7901895214200001,5.0718019812024435
"CCOC(=O)[C@@H](F)c1ccc(C)s1
",2.63022,0.701885015848,3.0408900736754374
"COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1
",-0.8818,0.7097609741500001,3.6327476242228323
"O=C(Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2)c1ccc2ccccc2c1
",4.0401,0.556117170174,2.847670277870952
"CC(=O)Nc1ccc(C(=O)NCC#CC[NH+](C)C)cc1
",-0.4773,0.6749830818829999,3.0644053058809484
"O=C(CC[NH+]1CCN(C(=O)c2ccccc2O)CC1)Nc1ccccc1
",0.7617,0.7546872174570001,2.9871993356175057
"CC[C@@H]([NH3+])Cc1ccc(OCc2ccc(O)cc2)cc1
",2.5342,0.847271286699,2.8080034816954123
"CCc1nn(-c2ccc(Cl)nn2)c(CC)c1CC(=O)[O-]
",0.7329,0.825238767284,3.212337613573256
"O=[N+]([O-])c1ccccc1-c1nnc(-c2ccccn2)o1
",2.7068,0.532529524564,2.1333295884948864
"O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCN(c2ccccc2)C1=O
",3.2545,0.799725699288,2.5744318667654777
"C[C@H]1CC([NH+](C)[C@@H]2CCN(CC(F)(F)F)C2=O)C[C@@H](C)O1
",0.6203,0.844563855085,5.11533546162271
"CC(C)Oc1cccc([C@@H](C)NC(=O)N[C@H](C)Cn2cc[nH+]c2)c1
",2.5383,0.8169819067820001,3.902991969537564
"CCS(=O)(=O)c1ccccc1C(=O)Nc1cc(-n2nnnc2C)ccc1F
",2.15572,0.719015395854,2.317544423376484
"Cc1cc(F)c([C@]2(C)CC[NH2+]C2)cc1F
",1.49802,0.7332189886660001,4.354491724432468
"COc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1N1CCCCC1=O
",2.8066,0.924161592067,2.750145977214739
"Cc1cc(C)c(NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2ccccc2Cl)c(C)c1
",3.48066,0.740970464056,2.565346690665434
"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]CCc1nnc3n1CCC3)C2
",1.545,0.92237003031,5.2882307303442655
"CCOc1ccc(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1OC
",1.5246,0.806620791347,4.013163946036919
"O=C(NCCC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1)c1ccccc1F
",1.5,0.857457998944,3.4865147142291733
"COc1ccc(-c2cc(C(=O)Nc3ccccc3OC)sc2C)cc1
",4.99302,0.673180582525,1.8877535113662416
"Cc1ccc(C(=O)N[C@@H]2CCCc3occc32)c(C)n1
",3.09884,0.900459107916,2.9023856679302287
"C=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(OC)c21
",3.5467,0.381630390844,2.4549856538472223
"O=C(Cn1c(=O)oc2ccccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.2708,0.636473201509,2.296725965715293
"CCC[C@H]1[C@H](C)CCCN1C(=O)Cc1csc(CC)n1
",3.6752,0.807298184093,3.2920430272010783
"NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCCC2
",3.506,0.680755516789,2.2244072801326857
"COc1ccc(C[C@H](C)[NH2+][C@H](C)C(=O)N2CCc3ccccc32)cc1
",2.1674,0.8795297042299999,3.424138520609717
"Cc1cc(C)nc(NNC(=O)c2sc3cc(C(F)(F)F)ccc3c2Cl)n1
",4.73724,0.595643642632,2.541609121099631
"N#C/C(=C\c1cc(Br)cc(Cl)c1O)C(=O)N1CCN(Cc2ccccc2)CC1
",4.0594800000000015,0.531601151947,2.3890910889664614
"CCCn1ccnc1C[C@@H](C[C@H]1CCCO1)[NH2+]C
",0.9665,0.7968851352490001,4.156691897023873
"Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
",3.54192,0.566424816743,2.085299358625861
"C[C@H](NC(=O)N[C@H](CN1CC[NH+](C)CC1)c1ccccc1)c1ccncc1
",1.0134,0.723281425058,3.8324932612723472
"Cc1cc(F)ccc1C[NH+]1CCCC[C@@H]1CNC(N)=O
",0.73982,0.7610784344850001,4.356461159069212
"Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(N)=O
",1.38602,0.773612886935,2.2386936431508584
"COc1cc(Cl)ccc1[C@H]([NH3+])c1ccc(Br)o1
",3.0354,0.935180699877,3.400457377800832
"CCn1ccc([C@@H](C)NC(=O)c2cnn(CCC(=O)[O-])c2)n1
",-0.2695,0.783909316714,3.417081913604224
"Cc1ccsc1CNC(=O)c1cccc(N2CCCNC2=O)c1
",2.90622,0.8982686350519999,2.2998852275192903
"Cn1cnnc1CCNC(=O)/C=C/c1ccccc1OC(F)F
",1.7886,0.794857172039,2.4727184711986863
"Cc1c(N)cccc1NC(=O)CN1C(=O)[C@H](C)[C@@H](C)C1=O
",1.15672,0.652900596359,3.0070315665275253
"CCc1onc(C)c1NC(=O)NC[C@@H](C)[NH+]1CCc2ccccc2C1
",1.69662,0.7798684046909999,4.3114995173594455
"Cc1nn([C@@H]2CS[C@@H](C)C2)c(N)c1Br
",2.60272,0.854681134294,4.159217302753371
"COc1ccc(Nc2nc(=O)[nH]nc2C)c(OC)c1
",1.23412,0.8714314334729999,2.2590254311877977
"CCS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
",2.8019,0.884246207949,1.6782791884522652
"Cc1ccc(CN(C)C(=O)c2cccc(S(N)(=O)=O)c2)c(C)c1
",2.22304,0.934445522219,1.9536876637926923
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)Nc1nnc(C2CC2)s1
",2.1515,0.872555250441,3.2844697270669414
"CC(C)CCNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1Cl
",3.4596,0.80949658276,2.0805734898127515
"Cn1nnnc1SCC(=O)NCc1ccc(S(N)(=O)=O)cc1
",-0.7340000000000001,0.690472122623,2.1159627014490514
"CC[NH+](CC)C[C@@H]1CCN(Cc2ccccn2)C1
",0.8282,0.817500827885,3.739996011704173
"COc1cc(C(=O)N(C2CCCC2)C2CC2)cc(OC)c1OC(F)F
",3.8524,0.7217032573029999,2.3808619385177803
"CC(C)C(=O)Nc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1
",4.0322,0.771693256011,2.1450272741289678
"Cc1nn2cc(C(=O)NCc3cccs3)nc2s1
",2.09072,0.801101138392,2.6070701597197257
"C[NH2+][C@@H](CSC(C)(C)C)[C@@H]1CCOC2(CCSCC2)C1
",2.7723,0.858001519621,5.320612856362196
"Cc1cc(C(=O)NCCCn2ccc3ccccc32)ccc1[N+](=O)[O-]
",3.67802,0.411823021574,2.0607719295677587
"O[C@@H]1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
",3.8836,0.8253077480200001,3.325068952446017
"C[C@@]1(C(=O)NCC2(c3ccncc3)CC2)CCCS1
",2.5151,0.917267824452,3.5674879118797733
"CCOC(=O)c1ccc(-n2nnc(/C=C\C=C\N3CC[NH+](C)CC3)n2)cc1
",0.1962,0.593408494268,3.828022411542163
"Cc1ccc(N(CC(=O)Nc2ccccn2)S(=O)(=O)c2ccccc2)cc1
",3.22402,0.69993969545,1.9471413464534064
"C[C@H]1c2ccccc2O[C@@H]1C(=O)OCc1cc(Cl)c2c(c1)OCO2
",3.6766,0.7719680206880001,3.2422655780834635
"Cc1nnc(COC(=O)c2cncc(OC(C)C)c2)n1C
",1.66272,0.785651541045,2.42495237374782
"O=C1C[NH+](C[C@H](O)c2cccc(F)c2)CCN1
",-1.1262,0.658428123785,4.441454665298551
"C[C@H]1C[C@H](C)CN(C(=O)C(=O)Nc2ccccc2N2CCCC2)C1
",2.7298,0.8447442200149999,2.8789497901629453
"CCO[C@@H]1CCCN(C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])C1
",1.2047,0.792405157193,3.8301884186965687
"C[N+]1=CCN(c2ccc3ccccc3n2)[C@@H]1N=[N+]=[N-]
",2.3618,0.356927015001,3.8283078186396815
"CC1CCN(C(=O)[C@@H]2CCCN(C(=S)N[C@@H](C)c3ccccc3)C2)CC1
",3.5926,0.801051593259,2.8983094388260198
"CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1cccs1
",2.0139,0.466936471599,2.6908586549220868
"O=S(=O)(c1ccccc1Br)N1CCN(C[C@H](O)CO)CC1
",0.1086,0.779488741279,2.561106373049141
"COc1cccc(CC(=O)Nc2cccc(-c3ccn[nH]3)c2)c1
",3.2665,0.7474189673970001,1.9693618166018485
"COCCN(CC(C)C)C(=O)N[C@@H](C)c1cc(C)sc1C
",3.73994,0.8090663941089999,2.8942716913515287
"Cc1oc(C(=O)OCc2ccnc(Cl)c2)cc1S(=O)(=O)N(C)C
",2.24372,0.6025659388310001,2.49013679530634
"CCCC[C@H](NC(N)=O)C(=O)N1CCN(c2ccc(OC)c(F)c2)CC1
",1.71,0.775014686002,2.562009483459944
"C[C@@H]1CN(C(=O)c2cccc3c2oc(=O)n3C)C(C)(C)CO1
",1.771,0.81110927904,3.43383258195227
"O=C(NOCc1ccccc1)C(=O)Nc1cc(F)ccc1Cl
",2.6656,0.6689255138319999,2.046506483737625
"COc1cc2c(cc1OC)C[NH+](Cc1ncc(C(C)(C)C)o1)CC2
",2.1305,0.935841271137,4.017536563772752
"O=C(NCCCNc1ccc([N+](=O)[O-])c2cccnc12)c1cccc(O)c1
",3.0806,0.331890684493,2.241632854944914
"Cc1nc(C)n(-c2ccccc2NC(=O)NC[C@H]2CCCO[C@H]2C(C)C)n1
",3.45684,0.825324806836,3.405524217360794
"CCOC(=O)c1cccc(N[C@H]2CCCN(c3ccccc3)C2)n1
",3.3392,0.838920226127,2.4995767540302563
"COc1cc(C(=O)N2CCC(C(C)C)CC2)cc(NC(C)=O)c1OC
",3.1704,0.87473999194,2.1818347203395376
"Cc1ccc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2[NH3+])o1
",-0.27988,0.872135223046,4.1025722542880425
"COc1ccccc1OCC(=O)Nc1nc2c(cc(OC)c3ncccc32)s1
",3.8792,0.516233072407,2.2006793395344584
"O=C(N[C@@H](O)C(Br)(Br)Br)c1ccccc1
",2.5733,0.589470862468,2.861268882030968
"Cc1cc(S(=O)(=O)NC2CC[NH+](C3CC3)CC2)sc1C
",0.8529399999999999,0.879066376518,3.9882433478389903
"COc1ccc2c(c1)C[C@@H]([NH2+]C[C@@H]1CCCN(c3ncccn3)C1)CC2
",1.8225,0.897015703167,3.845880697297281
"CC(=O)c1cnc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2c1
",3.26244,0.552153915907,2.395115868182005
"C[C@H](c1ccc(Br)cc1)N1CC[NH+](Cc2ccon2)CC1
",1.8988,0.919294903822,4.1364768300652734
"COc1cccc(C(=O)NC[C@@H](C)Cn2cc[nH+]c2C)c1F
",1.82442,0.890931888295,3.6938120523179703
"CCn1cc(NC(=O)[C@H](C)n2cccn2)cn1
",1.2992,0.875051194001,2.7964081142983765
"COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)c1
",3.8472,0.8272611756430001,3.125400730119932
"Cc1cccc(CS(=O)(=O)Nc2cccc(Cl)c2)c1
",3.59032,0.913418594541,1.8006315269788011
"C[C@H](O)C[C@@H](C)CNC(=O)N[C@@H](c1ccccc1F)C1CCCC1
",3.7632,0.6888879898070001,3.3571909550135803
"Cc1ccc([C@](C)(O)CNC(=O)NC[C@@H](C)C[NH+]2CCCCC2)o1
",0.79962,0.60342373533,4.685183932798184
"CCCCC(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)[O-])C2)cc1
",1.4174,0.862260870382,2.654866299708459
"CNC(=O)[C@@H](CC(C)C)NC(=O)c1c[nH]c2nccc(Cl)c12
",2.1068,0.790696401047,2.960584889644577
"Cc1ccc(CNC(=O)C(=O)NCCc2ccc3c(c2)CCCN3C)cc1
",2.35252,0.800643142359,2.1180622255742847
"Cn1cccc1C(=O)[C@@H](C#N)c1nnc2n1CCCCC2
",1.83308,0.810645441331,3.317967460582299
"CN(C)c1ccc(C2=NNC(c3cccnc3)=Nc3ccc(Br)cc32)cc1
",4.3439999999999985,0.657225707528,2.7205661985244127
"CCn1c(SCc2nc(-c3cc(Br)cs3)no2)nnc1C1CC1
",4.3417,0.537774435551,2.706330682064742
"CC(C)(C)OC(=O)NC1CCN(C(=O)C[NH3+])CC1
",-0.256,0.739837497833,2.722436579838069
"O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1
",3.9458,0.653968338433,2.130364941112367
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O
",2.7606,0.787003502549,2.5753071866035353
"Cc1cc(C)cc([C@H](O)C[NH2+]C2(C(N)=O)CCCCC2)c1
",1.08844,0.768979987062,3.8844978849854797
"O=C(c1ccc2c(c1)COCO2)N1CCC[C@@H]1C1CCCC1
",3.3479,0.8250224855230001,2.7608115168635123
"CC[C@@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c(C)nn2CC
",2.52742,0.592482704013,2.988098659469141
"Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3O)[C@@H](C)C2)c(O)c1
",2.70134,0.850191120105,2.658298887227236
"Cc1nnc2n1CCC[C@H]2NC(=O)c1cccc(CN2CCOCC2)c1
",1.68362,0.91078087369,2.822621831638081
"O=C(CCCc1ccccc1)NNC(=O)NCc1ccccn1
",1.9349,0.716920585158,1.9360525169462781
"C[C@@H]1CCCC[C@H]1[NH+](C)CC(C)(C)[C@@H](C)O
",1.4868,0.7558085077760001,4.964451997835568
"C[NH+]1CCN(c2nc(N)nc3nc(Br)sc23)CC1
",-0.2343,0.780913724947,4.317157507439879
"C[C@H](C1CC1)N(C)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
",3.3579,0.84474659161,2.411672032848511
"CC(=O)OCCCC[C@H]1CCCO1
",1.8988,0.488629258036,2.494511220096584
"CCOC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1cccc(F)c1)CC2
",2.5976,0.8715661214239999,2.3891765109019167
"NC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",1.8719,0.7792295216390001,3.2134104390414047
"Cc1nc(-c2ccccn2)sc1C(=O)N(C)Cc1nccs1
",3.24222,0.724928067662,2.490151928615328
"C[C@@H](c1ccc(Br)cc1)[NH+]1CCC(OCCC[NH3+])CC1
",1.206,0.758418807905,4.603652874407963
"CC1=NC(c2ccc(F)cc2)=C[C@H]1C(=O)N1CCN(Cc2ccccc2)CC1
",3.6017,0.7956615161499999,2.858734547205953
"Cc1ccc(F)cc1C(=O)NC[C@H](C)C[NH+]1CCCC1
",1.17872,0.843928462007,3.9143630970800256
"Cc1noc(/C=C/c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
",4.36842,0.596751910751,2.5568477600925643
"C[C@H]1CN(CCCC[NH2+]Cc2cc(F)ccc2Br)C[C@H](C)O1
",2.541,0.7423180802600001,3.967269908386687
"O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1
",3.7805,0.504641757387,2.9890113693918146
"CC(C)NC(=O)Nc1ccc(C[NH2+][C@H](C)c2nccs2)cc1
",2.4976,0.7645291331470001,3.477302358627206
"COC(=O)c1sccc1CN1CCN(c2ncccc2F)CC1
",2.391,0.8033924858050001,2.3087215911556527
"O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1cc2ccoc2cn1
",4.6731,0.52078493194,2.3498549767941346
"O=C1CS[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1
",1.0711,0.788938122709,3.30315674759209
"CC[C@H](C)Oc1ccc(NC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)cc1
",4.6084,0.79704875348,2.8433621846566552
"COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1
",3.5217,0.497644306773,1.917033423882117
"CCc1ccc([C@@H]([NH2+]C)c2ccc(OC)cc2Cl)o1
",2.7866,0.909135774381,3.575538371483064
"COc1ccc(C(=O)NC[C@@](C)(O)CCc2ccccc2)cc1
",2.8088,0.820847477291,2.273226275845856
"Cc1sc2ncn(CC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C
",1.21364,0.683167991421,2.4054850027970627
"CN(C)C(=O)C1=CCN(Cc2cccc(F)c2)CC1
",2.046,0.8359050098630001,2.3159122236406287
"COC(=O)c1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)cc1
",4.3603,0.389155260404,2.2549017860138463
"Cc1cc(F)cc2c1N(C(=O)Cc1ccc(-n3cnnn3)cc1)CCC2
",2.63172,0.7252763947759999,2.466500874079045
"COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S[C@@H](C)[C@@H](C)O)c1C
",2.4918400000000003,0.622249078952,3.655198480219605
"COC[C@H](C)O[C@H]1CCC[C@]([NH2+]C(C)C)(C(N)=O)C1
",0.1764,0.7118510109389999,4.753652370431109
"CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccc(Br)c(C)c1
",2.5498,0.635732264014,2.6569577904726565
"Cc1ccccc1SCC(=O)N1CCC[C@H]1C(N)=O
",1.56342,0.857959206725,2.4699464992043967
"COc1cccc(OC)c1CC(=O)N1CC[C@@H](C)[C@H](O)C1
",1.4756,0.922206946414,2.945991087179287
"CC(C)[C@@H](C(=O)Nc1ccc(CNS(C)(=O)=O)cc1)c1ccccc1
",3.1141,0.7862354259540001,2.4255803940525222
"CCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@]12C(=O)N(CCC)c1ccccc12
",4.1882,0.580142549968,3.5159755765423464
"CCN(CC)C(=O)[C@H]1CCC(=O)N1Cc1ccc(C)o1
",1.94742,0.831559931888,2.941039845331776
"C[C@@H]1CC(/C([O-])=N/S(=O)(=O)N2CCCCC2)C[C@@H](C)O1
",0.6795,0.5769257360710001,4.022387183045234
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1
",2.3756,0.667008207493,2.9657964143985915
"CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(-n2cncn2)cc1
",4.562,0.43909602061,2.2702776301327483
"CC[C@@](C)([NH2+]CC(=O)Nc1ccc(Br)cc1F)C(=O)[O-]
",0.0087,0.781926525049,3.935495789387719
"CC(C)CNC(=O)N1CCC[C@H](CC(=O)NC2(C(N)=O)CCCCC2)C1
",1.7585,0.6718326990610001,3.0163171757676337
"Cc1cccc(C(N)=O)c1NCC(=O)N[C@H](c1ccc(F)cc1)C(C)C
",3.15842,0.7016553203,2.5909488117373005
"COc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(C)c2)cc1N1CCCC1=O
",4.49942,0.795653274378,2.6521433399846064
"CC[C@H](CO)Nc1cc(C)c([N+](=O)[O-])cn1
",1.48102,0.590705436282,2.9748179147828964
"C[C@]1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O
",4.0264,0.611471064586,2.995393500197405
"CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCC(CC(=O)[O-])CC1
",-0.9784,0.719916390001,4.137202547911446
"CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)c1ccc3c(c1)nc(C)n3-c1ccccc1)CC2
",3.2817199999999995,0.5011672490219999,3.826319812387993
"CS(=O)(=O)[C@H]1CCC[C@@H]([C@H](O)Cc2ccc(Cl)cc2)C1
",2.8468,0.922306180654,3.285012286880505
"Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
",2.8657,0.613610888442,2.6697779155976282
"CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccn3)[nH]n2)cc1
",2.6824,0.684716853032,2.0947672521505543
"C[C@@H](OC[C@H]1CCCO1)C(=O)Nc1cncc2ccccc12
",2.7574,0.917033599608,2.952750142567828
"COCCNC(=O)NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1
",1.5903,0.528100776826,2.6892405301119364
"CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
",4.598,0.354692205613,3.3146669688116037
"Cc1nc(N2CCN(c3ccccc3O)CC2)nc2cc3c(cc12)CCC3
",3.4591199999999995,0.742211058354,2.3444926609616825
"Cc1c([N+](=O)[O-])cc(C(=O)N[C@H](C)C#N)cc1[N+](=O)[O-]
",1.4533,0.659111378896,2.9390866177900867
"O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(Br)cc1F
",2.2451,0.56052057558,2.924729545296016
"O=C(C[S@](=O)Cc1ccc(F)cc1)NCC(F)(F)F
",1.7529,0.8480521830140001,2.8365049556203465
"CC[C@@](C)([NH3+])c1nc2ccc(C)cc2o1
",2.00332,0.819026214259,3.5566391915994484
"CC[C@@H]1CCCCN1C(=O)NCCNC(=O)c1ccc(Cl)cc1
",3.0439,0.801966857076,2.398188879396152
"CN(C)c1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2Cl)cc1
",4.2533,0.795197286154,2.4229551056786067
"CCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4ccccc4)CC3)C2=O)cc1
",2.1752,0.7131326386319999,2.5021375687738274
"CCCC/C(N)=N/OCC(=O)Nc1ccc(F)c(Cl)c1
",2.8966,0.457901213495,2.2602509002865414
"O=C(Cc1c(F)cccc1Cl)Nc1cccnc1-n1cccn1
",3.241,0.785850098519,2.2023915212255822
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2o1
",3.2424,0.92588227673,3.4670569715529482
"CCCNC(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1
",2.2025,0.908553657021,2.492533234961014
"CC[NH+](Cc1ccc(Oc2ncccn2)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O
",-0.1684,0.7631252955140001,4.3871824051009485
"CCC[C@@H]1CN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CCO1
",3.281,0.667507782644,2.7443495050291933
"CN(Cc1cnn(-c2ccccc2)n1)C(=O)NCc1ccncc1
",2.0039,0.783343092516,2.368552584209798
"CC(=O)c1ccc(Oc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1
",3.9309,0.7553672060969999,2.652453650371603
"CC[C@H]1c2ccccc2CCN1C(=O)c1cc(C)n(C)n1
",2.87812,0.843063468467,2.752882806084253
"C[C@@H](C(=O)NC(C)(C)c1ccc(F)cc1Cl)S(C)(=O)=O
",2.2635,0.92687978975,3.005927463595864
"C=CCCOC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.3598,0.4340996774930001,2.155381464515635
"CC[C@H]1CC(=O)N(Cc2cccnc2C#N)C1
",1.71178,0.7986547743960001,2.977550421990685
"Cc1cc(C)cc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)N4CCCCC4)cc32)c1
",4.27374,0.6889254925030001,2.8519760567856096
"CC(C)CN1CCN(C(=O)c2cnc[nH]c2=O)[C@H](C)C1=O
",0.0988,0.8786964799889999,3.0878673391248075
"COc1ccc([C@@H]2CCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
",1.5862,0.603476425329,2.8668895331424444
"COc1ccc2oc(C)c(C(=O)NCC(C)(C)NC(=O)OC(C)(C)C)c2c1
",3.78292,0.803918462854,2.47300096183802
"CCn1c(SCC(=O)N2CCN(Cc3ccccc3C)CC2)nnc1-c1cccs1
",3.77142,0.507110092977,2.2694522820750613
"O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccccc1
",4.2489,0.580002173895,1.9032639180893227
"CC(=O)N[C@@H](C(=O)[O-])C(c1ccccc1)c1ccccc1
",1.0731,0.903593237007,2.6813286991742142
"CC(C)(C(=O)OC1CCN(CC(F)(F)F)CC1)c1cccc(F)c1
",3.6732,0.598133080386,2.5083374193746337
"C[C@H](C[NH+](C)Cc1ccccc1)OC(=O)c1ccco1
",1.5398,0.8202405151909999,3.816652107594372
"CC[C@H](C)Nc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N
",3.6834,0.6807537220540001,2.813965245538748
"CO[C@@H](CNC(=O)C[C@@H](O)c1ccc(Cl)cc1)C(C)(C)C
",2.9408,0.840934313573,3.1376725005934603
"O=C(OCCn1nc2ccccn2c1=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
",1.982,0.66934850694,3.1113037427115597
"C[S@](=O)c1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
",3.3702,0.901688727701,4.0534062065402665
"CO[C@@H]1CCCN(C(=O)c2ccc3nc(C4CCCCC4)oc3c2)C1
",4.1265,0.8095099194959999,2.7904061511423666
"COc1cccc(CCNCc2c(F)cccc2F)c1
",3.3057,0.803632005688,1.8149570909379944
"Cc1cc(Cl)ccc1OCC(=O)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1
",3.29552,0.721220980764,2.387651791152249
"Cc1ccc(S(=O)(=O)N2CC(=O)C2)cc1
",0.56842,0.753194805192,1.9215754264962241
"Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccccc2C(N)=O)c(C)c1
",3.11676,0.8740233439890001,2.372686644140145
"O=C(CCC(=O)N1CCOCC1)NCc1ccc(NC(=O)c2ccco2)cc1
",1.7871,0.762167854922,2.055730621585738
"COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",0.5454,0.478849711353,5.1700141400041435
"O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CC=CCC1
",0.6129,0.7884682694149999,2.5615648670094746
"CC1=CC[C@@H]2C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@H]2C1
",1.5492,0.617693415,3.5191335560293653
"O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3)C2)cc1)N1CCCCC1
",5.1309,0.479039021467,2.7878495479577605
"C#CCNC(=O)c1ccc(C(N)=O)nc1
",-0.4565,0.676991591943,2.323830679779526
"CCN(Cc1ccccc1C)C(=O)NCc1nnc2ccccn12
",2.76942,0.7806522440360001,2.2599699277358383
"CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
",-1.0166,0.707597965188,3.90415647863279
"Cc1cc(CCCC(=O)Nc2ncn(CC(=O)N(C)C)n2)c(C)s1
",2.00604,0.833230207567,2.6359544823116963
"O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1
",2.8774,0.514974900657,2.0852246721218872
"CCCCNc1ccccc1C(=O)N1CC[C@H](C)[C@@H](O)C1
",2.7415,0.8156362755580001,2.7955802208393155
"C#CC[C@H](C)OC(=O)[C@@H](C(C)C)S(=O)(=O)C1CCCCC1
",2.7135,0.555880982491,3.873642555538515
"C[C@H]1C[NH+](C)CC[C@@H]1NCCOc1ccc(Cl)cn1
",0.6265,0.793513493322,4.477521752029901
"C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(CC(=O)N[C@@H]2CCCC[C@H]2C)CC1(C)C
",2.7724,0.689523610615,3.675075357423229
"Cc1nnnn1-c1cc(NC(=O)N[C@@H]2C[C@@H]2C)ccc1F
",1.63972,0.90724056411,3.0669372410254425
"C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1cncs1
",1.6036,0.8991245186679999,4.731007321952584
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O
",1.0647,0.7722143883600001,3.5856242513207164
"COc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2F)c(OC)c1OC
",3.1374,0.862100128042,2.851643742711558
"CC1(C)CCCC[C@H]1NC(=O)Nc1ccccc1C(=O)[O-]
",2.1404,0.8973503623100001,3.112818309388663
"Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1
",4.13742,0.487889488451,2.3803548019689598
"Cc1cc(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)on1
",2.10752,0.941375455861,3.192940232216083
"CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2nccn(CC(C)C)c2=O)C1
",2.4205,0.821659330316,3.13956026445069
"Cc1ccc(C(=O)C(=O)Br)o1
",1.69222,0.433274236245,2.6615626705147366
"Cc1ccc2[nH]c(=O)c(CNc3ccc(O)cc3O)cc2c1
",2.85982,0.438791094117,2.223614424184277
"CC[C@]1(c2ccc(OC(C)C)cc2)NC(=O)N(CC(=O)[O-])C1=O
",0.3808,0.781159238821,3.138595945630165
"COC[C@@H](C)CC(=O)Nc1ccc(O)cc1C
",2.31172,0.773682113429,2.4732850373753
"COc1ncccc1CN1CCN[C@H](C)C1=O
",0.4105,0.841934409519,2.919569652759914
"COc1ccc(-c2nc(NC(=O)[C@H]3CCO[C@@H]3C)sc2C)cc1
",3.49062,0.910153928385,3.083461273591592
"C[C@H](NC(=O)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1)c1ccccc1
",3.984,0.495740519249,2.556306158263453
"CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1
",2.1461,0.87475519795,2.0458610743083447
"COc1ccc(C[NH+]2CC[C@H](c3ccc(F)cc3)C2)cc1O
",2.1123,0.910452025496,3.913715424161234
"O=C(NCC1CC1)[C@H]1CSCN1C(=O)C[C@H]1CCCc2ccccc21
",2.9243,0.8726850315620001,3.2263441273269446
"CC1(C)Cc2cc([C@@H]3NC(=O)[C@@H]4CCCCN43)ccc2O1
",2.383,0.8620679051369999,3.4725338192747786
"CCCO[C@H]1CCC[NH+](Cc2cnc(-c3ccccn3)s2)CC1
",2.5691,0.8816475065799999,4.319791148287031
"Cc1nc(N2CCOCC2)ncc1C(=O)Nc1ccc(O)cc1
",1.57952,0.8439604630769999,2.0952034093374703
"CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4c(F)cc(F)cc4s3)oc12
",5.9614,0.306132643011,2.6243718956005484
"SCC1(CSc2ccccc2Cl)CCCC1
",4.9223,0.573794599714,2.678481920164385
"O=c1[nH]ncc(NC[C@@H](O)c2ccco2)c1Cl
",1.1618,0.772234573996,3.1303917681445306
"CCc1cc(N2CCC[C@@]3(CCC(=O)N(CCCOC)C3)C2)nc(C)[nH+]1
",2.01202,0.73110596106,4.426776379743126
"Cc1ccccc1-n1ccnc1SCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
",4.1633,0.340380891948,2.702881272557196
"COc1ccc([C@@H]([NH2+][C@H](C)c2ccccc2C)C2CCOCC2)cc1
",3.79592,0.8417703684990001,3.5896672042500217
"O[C@@H]1CCc2cc3ccc4cccc5ccc(c2[C@H]1O)c3c45
",3.9245,0.465251425022,3.190109998337058
"C[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1
",2.3505,0.779205953908,2.8786963654247124
"COc1cc(C(=O)[O-])ccc1OCC(=O)N[C@H]1CCCC[C@H]1C
",1.1324,0.859697775301,3.0550800198933663
"Cn1cc(Br)cc1C(=O)NNC(=O)NCCC1CCCCC1
",2.702,0.709068804789,2.425272488700404
"CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3cccc(SC)c3)nc12
",2.0978,0.628742836012,2.6273755569797217
"C[NH+]1CCC[C@@H](CCNC(=O)c2cccc(Cn3cccn3)c2)C1
",0.976,0.8427588860420001,3.841114541294167
"CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
",1.4108,0.723416695414,2.59110778403832
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N[C@@H]1CC(=O)N(C2CC2)C1
",-0.1633,0.679329426866,4.0949184065368645
"C[NH+]1CCCN(Cn2nc(-c3ccccc3F)ccc2=O)CC1
",0.2273,0.902682221206,3.723468718019067
"Cc1cccc([C@H]2C[C@@H]2C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)c1
",3.17056,0.85131546531,3.4549306174519803
"CC[C@@H](C)NC(=O)CCNC(=O)N1CCc2ccc(O)cc2C1
",1.7647,0.779071004375,2.6476279400470397
"CN(C)C1=C(Cl)C(=O)N(c2cccc(Cl)c2)C1
",2.6986,0.821615752261,2.641046849399085
"Cc1nc(Sc2ccc(S(C)(=O)=O)cc2)c2cc[nH]c2n1
",2.82102,0.746281208457,2.5514078968337337
"COc1ccc(CC(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3Cl)s2)cc1
",3.3552,0.5582426324399999,2.2449333479732765
"Cc1noc(C)c1C[NH2+][C@H]1C[C@@H]2CCCc3cccc1c32
",2.91974,0.932698871009,4.140693478795587
"CSCCCNC(=O)NCC(=O)Nc1cccc(F)c1
",1.8165,0.677254394193,1.974309751435392
"CC[C@@H](C)c1nc2ccccc2n1C[C@@H](O)COC(C)(C)C
",3.7258,0.8592207716670001,3.0779420175678283
"O=C1/C(=C\c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nccs1
",3.8858,0.379756340648,2.485877441127963
"Cc1cc(C)c(NC(=O)[C@H]2CCC[NH+]2C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)c1
",2.68136,0.748587788615,6.04719017276986
"CC[C@@H]1CCC[C@H](NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)C1
",3.29014,0.859323315053,3.503753475798738
"C[C@H](C(=O)N(Cc1ccc(F)cc1)C1CC1)c1ccsc1
",4.1819,0.779327506635,2.7527161828769517
"C=CC[NH+](Cc1ccc(OC)cc1)Cn1nc(C)c2ccccc2c1=O
",1.94212,0.6665202867059999,3.5427271549776136
"COc1ccc(NC(=O)[C@@H]2CCO[C@@H]2C)cc1Cl
",2.7121,0.91350806297,2.9053079325268327
"Cc1cccc(CN(C)c2ncc(C[NH2+]C(C)C)s2)n1
",1.95472,0.889616707189,3.4418833778090203
"CC[NH2+]C[C@@H](CC)c1ccccc1Br
",2.526,0.833059903396,3.8442984495109047
"CC(C)Oc1ccccc1NC(=O)N1CCSC(C)(C)C1
",3.8331,0.893560103159,2.490881551466652
"CCOC[C@@H](O)CN1CCN(c2ccc(CC)cc2)CC1
",1.7684,0.836805841505,2.386172075966913
"COC(=O)C[C@@H](NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C1CC1
",2.3871,0.8214856361589999,3.1870049088615406
"Cc1cc(OCCCc2ccncc2)ncc1N
",2.37882,0.819425017161,2.2406157218499025
"CCOC(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1
",3.6341,0.822605129573,1.9583495382615967
"CCOC1CCN(C(=O)c2ccc(C)cc2F)CC1
",2.77522,0.8358425057009999,1.9693038056435288
"O=C1N[C@@](c2ccccn2)(C2CC[NH+](Cc3c(F)cccc3F)CC2)C(=O)N1C[C@H]1CCCO1
",1.781,0.634823575391,4.3413412912656275
"COCCNC(=O)C(=O)Nc1ccccc1F
",0.5268,0.607275307873,1.7492148633462836
"Cc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)c(C)n1-c1ccc(C#N)cc1
",3.21522,0.832378859427,3.1421769868587166
"C[C@@H](Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2)c1ccc(Cl)s1
",3.8137,0.623718312518,3.101156545816268
"C[C@H](NC(=O)c1c(C(=O)[O-])cnn1C)C12CC3CC(CC(C3)C1)C2
",1.1183,0.90761137585,4.605034870580145
"CCC[C@@H](NC(=O)c1cnc(N2CCOCC2)nc1)c1cccs1
",2.6459,0.867790702989,2.8192191716126747
"CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
",4.4343,0.852835632095,1.9611831302006275
"COc1ccc(CN2CC[NH+](CC(C)C)[C@H](CCO)C2)c(C)c1C
",1.41954,0.7994811678110001,4.265149646189272
"Cc1ccsc1[C@@H](C)[NH2+]CCCc1nc(-c2ccncc2)cs1
",3.83222,0.641287939446,3.732746173399507
"C[C@@H](C1CC1)N(C(=O)c1cc[nH]n1)C1CC1
",1.8128,0.845053997864,3.557342805008949
"CCC[C@@H](C)N1C[C@@H](C(=O)NNC(=O)c2oc3ccccc3c2C)CC1=O
",2.53932,0.788929232356,3.1444846222190934
"O=C(NCCC[NH+]1CCCCCC1)c1cnc([C@H]2CCCO2)s1
",1.5734,0.781413838572,4.236200988689573
"c1nc2c(c(N[C@H]3C[C@H]4CC[C@@H]3C4)n1)CCCCC2
",3.346,0.8103671745700001,4.129410021047951
"C[C@@H](NC(=O)Nc1ccc(F)c(C(N)=O)c1)c1nnc2ccccn12
",1.85,0.675420395916,2.7205030983047926
"C[C@H](SCCn1cc[nH+]c1)c1ccc(Cl)cc1
",3.45,0.794801948507,4.067659762650024
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc(C(F)(F)F)nc1C
",2.64332,0.89115975431,2.6651173670606845
"Clc1ccc(OCC[NH2+][C@@H]2CCc3cc4c(cc32)OCCO4)nc1
",2.1359,0.844928683154,3.7552208153210778
"C[C@H]([NH2+]CC1CCCC1)[C@H](C)C(=O)[O-]
",-0.4855,0.6750603005320001,4.762213659028673
"COC(=O)C1=C(CS(=O)(=O)c2cc(C)ccc2C)NC(=O)N[C@@H]1c1ccc(C)cc1
",2.86676,0.7079405279340001,2.8934489610684317
"O=C(NC1CCCCC1)c1occc1CN1C(=O)Cc2ccccc21
",3.4314,0.909591331351,2.3620556618879185
"COc1c(C)cc(C(=O)[C@H]2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1C
",3.08906,0.767525017402,2.8498753945037425
"CC[C@@H]1C[NH2+]CC[C@@]12CCC[NH+](C)CC2
",-0.3353,0.614905739012,6.851303512241778
"COc1ccc(NC(=O)CN(C)C(=O)c2cccs2)cc1
",2.4674,0.922282282828,1.8109484444217399
"Cc1ccc(NC(=O)C[C@@H]([NH2+]Cc2ccccn2)C(=O)[O-])c(C)c1
",-0.09086,0.764944776427,3.5905459782388838
"CCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(C)=O)c2ccccc21
",5.0962,0.711162922433,3.028293043271724
"C[C@H](O)CN1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)CC1
",0.944,0.8579077251199999,2.840390406536864
"C[C@H](NC(=O)c1ccc(N2CCOC2=O)cc1)C12CC3CC(CC(C3)C1)C2
",3.9779,0.8441000310160001,4.034335429293644
"NS(=O)(=O)c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1
",3.0022,0.836582256738,1.8091990860192144
"O=C(c1ccc2nccn2c1)N1CCC([C@@H](O)CCc2ccccc2)CC1
",3.1802,0.7464550340680001,2.8202932976064563
"C=CCCC(=O)NCC(C)(C)NS(C)(=O)=O
",0.3966,0.654140603239,2.5716036348230045
"NC(=O)C[NH+]1CCC[C@@H](C(=O)NCC2=CN=N[C@H]2c2cccs2)C1
",0.0353,0.6946212430329999,5.135877072919038
"CC[C@H]([NH3+])[C@@H](c1cccc(F)c1)N1CCC(C)(C)C1
",2.6192,0.888399562988,3.8489603257990783
"O=C(CCc1ccccc1)Nc1nnc(-c2ccsc2)o1
",3.3694,0.7690047143209999,2.1076508164619465
"O=C(Nc1nc(-c2ccc[nH]2)cs1)c1cnn(-c2ccccc2)c1
",3.5762,0.5837587164,2.383748947001937
"CCC(=O)N1CSC[C@H]1C(=O)Oc1cccc(Br)c1
",2.6660000000000004,0.622421774844,2.908485541294384
"C[C@H]1CC(C(=O)N(Cc2ccccc2)Cc2ccco2)C[C@@H](C)O1
",4.012,0.8034227990189999,3.20300416322004
"O=C(N[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)c1ccc[nH]1
",1.6847,0.909519152116,2.6859890654687533
"CC(=O)NCCNC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C
",2.0015,0.796501182318,2.43509978623854
"CCN(CC)C(=O)N[C@@H](C)c1cccc(/C=C/C(=O)[O-])c1
",1.5621,0.815154831467,3.0663450719183283
"CCOc1ccc2sc(NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)nc2c1
",4.0639,0.564426695004,2.8042843389619883
"Cc1cc(=O)c(C(=O)NCCc2ccccc2F)nn1-c1ccccc1F
",2.79162,0.747627836686,2.1384478241862013
"CCOC(=O)[C@H](CC)Cc1nccs1
",2.2749,0.705685125489,2.9550167927061715
"CNC(=O)[C@@H]1CCC[NH+]1Cc1cnc(-c2ccsc2)s1
",1.1649,0.901590169789,4.668195888133251
"C=CCNC(=O)NC(=O)CSc1nnc(C)n1Cc1ccccc1
",1.73872,0.593794171481,2.222673754216263
"C[C@H]1C[C@H](NCCS(=O)(=O)NC[C@@H]2CCCCO2)C[NH+]1C
",-1.26,0.577929775511,4.6836951779352365
"Cc1ccc(CNC(=O)N(C)[C@@H](C)c2ccco2)c(OC(C)(C)C)c1
",4.66792,0.819487115194,2.901422180399169
"C[C@H](C(=O)Nc1sccc1C#N)N1CC[NH+](CC(=O)NC2CC2)CC1
",-0.57412,0.658034765981,3.988343977425672
"COc1cccc2cc(C(=O)N(Cc3ccccc3F)C[C@@H]3CCCO3)c(=O)oc12
",3.7621,0.560961833154,2.7942044739616616
"O=C(N[C@H]1CCC[C@@H](OCC(F)(F)F)C1)c1cc(Cl)ccn1
",3.3549,0.8997833282909999,3.1694165951214224
"CC1(C)C[C@@H](Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)(C)O1
",3.5015,0.899851712819,3.2819617962466334
"CC[C@@H](C)CN(C)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",2.8829,0.914952918743,3.223700917592848
"CC[C@@H](C)[S@](=O)CCC1OCCCO1
",1.6867,0.712702101198,3.8451632697418487
"N#CCCN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(Cl)c1
",2.68018,0.6217260757190001,2.4231467226469303
"NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(F)cc2)cc1
",0.7705,0.6895405364749999,1.861954246210086
"COCCCCNC(=O)Nc1cc(C)nn1C
",1.27662,0.744363169676,2.145583112118789
"Cc1ccc(Nc2ncnc(Oc3cccc4cccnc34)c2N)cc1Cl
",5.10472,0.493476583953,2.311327145269974
"CC[C@H](O)CN1CCN(C(=O)C[C@H](C)OC)CC1
",0.3265,0.762671369426,3.039372328131228
"CS[C@H]1CC[C@@H](Nc2cnn(C)c(=O)c2Br)C1
",2.2388,0.930663868172,3.6729994484409394
"CCCN(CC(C)(C)C[NH3+])[C@H](C)c1cnccn1
",1.5177,0.8066772507969999,3.9019630808987142
"C[NH+](C)CCN(C(=O)C1CCCC1)c1nc2ccc(OC(F)(F)F)cc2s1
",2.8626,0.802357898873,3.2078244233764828
"O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
",3.2725,0.46604638925,3.36085503489375
"CSCCCCNC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",4.2043,0.777687370563,2.4423846895325614
"Cc1cccc(CNC(=O)C(=O)Nc2ccc(C)cc2OC[C@@H]2CCCO2)c1
",3.11614,0.743144938533,2.5741225386589437
"CCC[C@H]1CN(C(=O)c2scnc2CC)CCO1
",2.3466,0.842392645672,3.1627284516624043
"CC[C@@H]1CCCN(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)C1
",2.3197,0.8057153949429999,2.824662712201059
"Cc1ccc(NC(=O)C(=O)NCCOc2cccc3ccccc23)cc1C
",3.5903400000000003,0.524964797433,1.9065900977021568
"O=C(Sc1ccc(Cl)cc1)c1ccccn1
",3.6675,0.740565718367,2.1085651977563598
"Cc1n[nH]c(C)c1CCOC(=O)[C@]1(C)CCCO1
",1.68134,0.83474423035,3.4150108046035808
"CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1COc2ccccc21
",1.3919,0.900222419874,3.3293939028896236
"Cn1cc[nH+]c1[C@@H](NCC(C)(C)S(C)(=O)=O)c1cccs1
",1.4029,0.880775801496,4.421266529408208
"O=C(NNc1cccc([N+](=O)[O-])c1)Nc1ccc(OC(F)F)cc1
",3.3448,0.5429632611649999,2.1525937683987437
"O=Cc1ccc2ncnc(Cl)c2c1
",2.0957,0.515525435508,2.277118752087828
"CCCN(C)c1ccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)cc1
",2.8109,0.771937446707,2.4218084268120954
"COc1ccc(Oc2ncnc(Nc3ccc4c(c3)OCO4)c2N)cc1
",3.332,0.7078875891840001,2.2022452789373457
"CC(C)(CCO)CNC(=O)N[C@H]1CC(=O)N(c2ccccc2)C1
",1.4997,0.750205766664,2.8114474112008843
"CCO[P@](C)(=O)C[NH+]1CCC[C@@H]1C(=O)[O-]
",-1.3145,0.634140140641,5.833338876027249
"CC(C)N(C)C(=O)N[C@@H]1CCC[C@H](C)C1
",2.6149,0.7472426911660001,3.0213148561080647
"COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1
",2.3066,0.728493351252,2.8738085884518245
"CN1C[C@H](NC(=O)CCOc2ccc(Cl)cc2)CC1=O
",1.4558,0.903657751355,2.4881499102668414
"NS(=O)(=O)CCNC(=O)N1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",-1.6325,0.665561344502,4.7245051028139
"CCCOC1(CNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CCCCC1
",1.4807,0.6702116665569999,4.318092989567924
"COCCn1c(C)cc(C[NH+](C)Cc2ccoc2C)c1C
",1.86766,0.849720697024,4.010357036179114
"COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\[C@H]1C=NN=C1c1ccc(C)cc1
",4.1504,0.588448284629,3.3169283371010096
"Cc1ccc(Cn2ccc3ccc(N)cc32)cc1
",3.58022,0.660654525199,1.881206846110258
"CS(=O)(=O)c1ccc(C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
",2.1269,0.542320165494,2.191556921795371
"C[NH+](C)[C@@H]1CC[C@@H](NCc2ccc(Cl)nc2)C1
",0.8902,0.7939330946529999,4.156965242221627
"CCC(=O)N1CCC(CC(=O)OC)CC1
",1.1981,0.669779177809,2.004947002481215
"O=C(NC1CCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12
",1.985,0.839572493337,2.223981706093765
"Cc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1
",2.99982,0.680618234156,2.659062009534601
"CC[C@H]1CCCCN1C(=O)CCCl
",2.4064,0.6456976383340001,2.6050274363128008
"COC(=O)c1ccc(NCc2c[nH]c[nH+]2)c(F)c1F
",1.5057,0.8336565965180001,3.5996361713909906
"Cc1nn2cccnc2c1C(=O)O[C@@H](c1ccccc1)c1cccnc1
",3.37912,0.520637944168,2.828393491557108
"COc1ccc(/C=C/C(=O)Oc2cccc(C)c2C)cc1OC
",3.93944,0.460286226493,1.9424342441276805
"CCO[C@H]1C[C@H](NC(=O)c2ccc(F)c(S(=O)(=O)NC)c2)C12CCC2
",1.8113,0.8054381653630001,3.7724805692870285
"CC(C)Oc1ccccc1C[NH2+]C(C)(C)C
",2.3357,0.832053108354,3.0361728045075447
"C=CCN(CC=C)C(=O)C[NH+](C)[C@H]1CCOC(C)(C)C1
",0.6593,0.708217540161,4.732573430131484
"CC(C)c1cnc(CNc2ccc(OC3CCC3)c(F)c2)o1
",4.4805,0.817293898818,2.4961178981296843
"Cc1ncc(C(=O)N2CCC(c3[nH]ncc3-c3cccc(F)c3)CC2)c(=O)[nH]1
",2.62732,0.726806385583,2.5875654292780474
"C[C@H]1OCC[C@@H]1C(=O)N1CC2(CCCC2)c2ccccc21
",3.27,0.7791323879690001,3.8801481260075037
"CCCNC(=O)[C@H](C)S(=O)(=O)Cc1nc(-c2ccc(C)cc2)no1
",1.87452,0.822078187754,2.7252953154688186
"Fc1cc(-c2cc[nH]n2)ccc1N1CCCC1
",2.8160000000000003,0.855756932527,2.4714241203020944
"C[C@H](S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)c1ccc2c(c1)CCC2
",0.7091,0.673302485802,4.547873133214238
"Cc1cccc(NC(=O)N2CCC(C(=O)NCc3csc(C4CC4)n3)CC2)c1
",3.88922,0.7762083755500001,2.2593146600472793
"COc1ccc(C[C@@]2(C3CC3)CCCCC[NH2+]2)cc1F
",2.6630000000000003,0.896590455386,3.7773897165132246
"CNc1nc([C@H]2CCCCN2C(=O)COc2ccc(F)cc2)[nH+]c2c1CC[NH+](C)C2
",0.7799,0.76967004345,4.577449795087062
"NNc1nnc(SCc2ccc(F)cc2)n1N
",0.7089,0.429691797272,2.3519627356867097
"CCC[C@H](CS)CSc1ncc(C)cn1
",3.22322,0.463736977592,3.3246757501628363
"CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl
",4.19418,0.735622803923,2.216993269530329
"CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1nc(C[NH+]2CCCCCC2)cs1
",-1.5,0.446669546449,4.649592928367911
"O=C(Cc1ccc(F)cc1F)NCCOc1ccccc1
",2.7025,0.827328572443,1.7290520819706323
"CCS(=O)(=O)CC[C@H](CBr)c1ccc(Cl)cc1
",3.6433,0.722012361292,2.927053599248209
"C[C@@H](CCC1CCCC1)NC(=O)N1CCNC(=O)CC1
",1.8768,0.831456331066,2.8056593521407582
"Cc1cc([C@@H](C)NC(=O)C(=O)Nc2ccc(Oc3ncccn3)cc2)c(C)o1
",3.29464,0.6466585397869999,2.835031355601496
"CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@]1=O
",1.7051,0.395657689605,4.031088477820802
"Cc1cc(OCC(=O)/N=c2/sccn2C)ccc1Cl
",2.55472,0.871749065063,2.4399998869207438
"CC[C@](O)(COC)Cc1[nH+]c2ccccc2n1C
",1.3224,0.878261390532,4.297905266142043
"Cc1noc(C)c1CCCNC(=O)N[C@H](C)c1cccc(Cl)c1
",3.93784,0.759079148485,2.5924034208162703
"C[NH2+][C@@H]1[C@H](C[NH+]2CCC[C@@H]2C(C)C)CCCC1(C)C
",1.0778,0.771472261291,5.91519883118504
"CC[C@H](C)[C@H](NC(=O)CN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S)C(=O)[O-]
",1.47702,0.5513046542360001,3.33649764645513
"CCCC[C@@H](CC)CO[C@@H]1CC[C@H]([NH3+])C1
",2.3824,0.694257213723,4.209196403499777
"NC(=O)CCCCNC(=O)Cc1ccc(Br)cc1
",1.7634,0.758601359255,1.7818043490688389
"CCCCC1CCC(NC(=O)Cc2ccc[nH]2)CC1
",3.4224,0.793736862016,2.3803714610070354
"COC(=O)[C@@]1(N2CCC[NH2+]CC2)CS[C@H](C)C1
",-0.3073,0.7156672210889999,5.138444088375472
"COCCc1ccc(OC(=O)c2nc(SC)n3ccccc23)cc1
",3.4643,0.381593290806,2.3371231049933634
"CCCS(=O)(=O)N1CCN(c2c(C)n[nH]c2C)CC1
",0.88834,0.905816791516,2.5758276417493686
"Cc1cccc(N2C[C@H](C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)CC2=O)c1
",3.27182,0.795177399375,3.0781849494236653
"Cc1nccn1-c1cncc(N[C@@H](C)c2ccccc2-n2cccn2)n1
",3.32952,0.5896098467499999,3.1420070543101444
"Cc1cc(C)c2ccc(NN)nc2c1O
",1.8428400000000005,0.491511399712,2.443515482781402
"Cc1nc(C(=O)NNC(=O)c2ccncc2)nn1-c1ccc(F)cc1
",1.18462,0.705999443527,2.2524046489610416
"O=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)Nc1ccc2c(c1)OCO2
",1.1557,0.806147613564,3.4071458922408606
"COC(=O)[C@@H](C)CN(C)c1cnn(Cc2ccccc2)c(=O)c1Cl
",2.1903,0.7501660825669999,2.839131679105183
"C[NH2+]Cc1nc(C)ccc1OCc1ccc2c(c1)CCC2
",2.15092,0.916121327825,2.935229244644024
"CCC1(CNC(=O)c2ccc(C)c(NC(=O)c3ccccc3F)c2)CCC1
",4.69652,0.742196697042,2.1027388849149453
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
",4.47912,0.503793432171,2.416094637959404
"Cn1c(=O)c2[nH]c(CN3CCC[C@@H]([NH+]4CCCC4)C3)nc2n(C)c1=O
",-1.3966,0.757293421029,4.264231880227095
"COc1cc(/C=C/c2nccc(-c3cnn(C)c3)n2)cc(Cl)c1O
",3.4151,0.770170220291,2.688824885437983
"CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1O
",4.8829,0.741144140099,2.3589605780304286
"CN(C[C@@H]1CCC[NH+]1C)c1ncc(C=O)s1
",0.0689,0.7776267089219999,5.135977904960171
"O=c1[nH]nc(C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)[nH]1
",-0.8390000000000001,0.530387132065,3.848737476762583
"Cc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2cccc(C)c2)cc1
",2.52044,0.788102855791,1.855808423376484
"O=C1CNC(=O)N1CCCS(=O)(=O)C1CCCCC1
",0.6758,0.7672841900280001,2.629472746136999
"COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(c2nc(C)cc(C)n2)C1
",4.39074,0.7425886462540001,2.660035250440833
"Cc1ccccc1[C@@H](NC(=O)N[C@@H](C)CS(C)(=O)=O)C(C)(C)C
",2.81452,0.859593214065,3.178858433354904
"Nc1ccc(NC(=O)COCc2ccco2)c(Br)c1
",2.7796,0.8239759542120001,2.1611694563450303
"CC(C)[C@@H](CNC(=O)Nc1ccccc1F)N1CC[NH+](C)CC1
",0.8021,0.762946348898,3.683212074662423
"COc1ccc(-c2ccc3ccc(N)cc3n2)cc1
",3.4926,0.692297760868,1.7469225099580843
"C/[NH+]=C(/NCc1ccnc(OC2CCCCC2)c1)N[C@@H]1C[C@H]1C
",0.9471,0.5670733164840001,3.9056740976905697
"CCS(=O)(=O)NCCNC(=O)c1cc2cc(Cl)ccc2[nH]1
",1.4904,0.7079847595990001,2.2963048936417203
"COc1ccccc1[C@@H]1CCCN1C(=O)c1csc([N+](=O)[O-])c1
",3.6422,0.616127962775,2.7379245006979267
"CCCc1nnc(NC(=O)c2cc3occc3n2Cc2cccc(F)c2)s1
",4.478,0.508889254661,2.4953230032581395
"O=C(NCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)Nc1ccc2ncccc2c1
",3.868,0.462587713839,4.097967884859831
"Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CC[NH2+]CC1)Cc1ccc(F)cc1
",0.98532,0.736276026645,3.0184654843730074
"COC(=O)Cn1cc(C[NH+]2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)c2ccccc21
",-1.7525,0.563351120671,5.2166444557321485
"COc1cccc(F)c1[C@H](C)NC[C@H](O)c1cccc(C(F)(F)F)c1
",4.2373,0.7296664797660001,2.9419976341142746
"O=C1C=C(c2ccccc2)O[C@]1(c1ccccc1)[NH+]1CCOCC1
",1.3949,0.938181252996,3.9340136647251938
"C[C@H](NC(=O)c1cncc(Br)c1)c1ccc(-c2ccccc2)cc1
",5.0021,0.662217070543,2.269511125745497
"C[C@H]1CCC[C@H]([NH+]2CCC(NCc3cccc(NC(=O)N(C)C)c3)CC2)C1
",2.4957,0.741885532966,4.131498648193118
"COc1ccc(C(=O)[C@@H](C)Cl)cc1C
",2.81362,0.5653309604600001,2.362786567214407
"CCC(=O)Nc1ccc(NC(=O)NCC2(CC)CC2)cc1
",3.3468,0.737382173768,2.0796412331642653
"CN(CC(N)=O)C(=O)Cn1cccc1C(=O)[O-]
",-2.2047,0.665409632459,2.9437681203020936
"CCCc1sc(C(=O)N2CCCS2(=O)=O)cc1CC
",2.4387,0.8578399440760001,3.118974979027476
"CSc1cccc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1
",4.5224400000000005,0.657362987183,2.009363695548256
"CCc1nn(C)c(OC)c1CNC(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1
",3.5642,0.710821224269,3.2057376092320786
"C[C@@H](Sc1ccccn1)C(=O)NCCCc1nc2ccccc2[nH]1
",3.1875,0.5042968415169999,2.654639830953334
"Fc1ccccc1-c1cc(NCC[C@@H]2CCCC[NH2+]2)n2nccc2n1
",2.4533,0.749677359135,3.8193006688423634
"O[C@H]1[C@@H]2CC[C@@](O)(N2)[C@H](O)[C@@H]1O
",-2.4767,0.297109833736,5.523578010781647
"C/C(=C\c1ccc(Cl)cc1)C(=O)N1C[C@@H](CO)OC[C@H]1C
",2.3515,0.8729053498739999,3.3285794160917552
"COC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)cc3)c2N)CC1
",2.8452,0.8026628701690001,2.196692406274151
"Cc1nc(C)c(CC(=O)NC[C@H](C)N(C)c2ccccc2)c(=O)[nH]1
",1.57034,0.851278044244,2.9757596511331528
"COc1ncnc2c1nc([S-])n2[C@H](C)C[NH+]1CCCCC1
",0.3705,0.845597221178,4.981469768274605
"COCCOc1c(Cl)cc(NC(=O)c2cc(C)nn2C)cc1Cl
",3.31282,0.790751684704,2.2485947180287784
"Cc1csc([C@@H](C)[NH2+][C@H]2CCCCC2(C)C)n1
",3.04472,0.871283329137,4.38135100326909
"C[C@](O)(CO)CCCSc1nc2ccccc2s1
",2.9119,0.626668658343,2.847861483336612
"O=C(CCc1cc(Cl)no1)N1CCC[C@@](O)(CO)C1
",0.6064,0.863250936573,3.2749671087834984
"Cc1noc(C)c1C(=O)N1CCC(Oc2ncnc3c2c(C)c(C)n3C2CCCC2)CC1
",4.4516800000000005,0.5734033151079999,2.83810561390904
"CCn1cc(C(=O)N2CCC[C@H](COCc3ccccc3)C2)c(=O)c2ccc(C)nc21
",3.79382,0.591339950524,2.815690093450017
"N#Cc1csc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)c1
",3.67848,0.836714641847,2.2196223900227974
"Cc1ccc([C@@H]2C[C@H](C)CCN2Cc2nnc(-c3cccs3)o2)o1
",4.67272,0.658150956982,3.4173352006348257
"CC[C@H]1Oc2ccc(N)cc2N(CC(=O)N2CCCCC2)C1=O
",1.7853,0.868578462607,2.7854977551357964
"CCSC1(CNC(=O)c2ccc(Nc3cc[nH+]cc3)cc2)CCOCC1
",3.2764,0.7697232949439999,3.5920602586944304
"COC(=O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
",3.5386,0.716028445818,1.766348720232891
"C[C@@H](C(N)=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
",0.284,0.808920087684,2.750492024221062
"O=C(NCCc1ccccc1)[C@H]1CCC[NH+]1Cc1ccc(F)cc1
",1.7319,0.8387664995749999,3.7007976182172437
"CC[C@H](NC(=O)N1CCC(C(=O)Nc2cc(C)on2)CC1)c1ccncc1
",2.88942,0.834850892042,2.808677983806332
"C[C@@H](OC(=O)CCC(=O)Nc1nccs1)c1ccc(Cl)s1
",3.8811,0.781083755077,2.934823614428451
"Cc1ccc([N-]S(C)(=O)=O)c(C(=O)NCCc2nc3ccccc3[nH]2)c1
",2.80862,0.690196827876,2.9449043050590245
"CCOC(=O)N1CCC(NC(=O)C[NH+](C)[C@H](C)c2ccncc2)CC1
",0.3944,0.796203188416,3.8180617646895807
"CNC(=O)c1cccc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)c1
",1.8743,0.753030060012,2.6310390919289777
"CN(C)S(=O)(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
",-1.4294,0.6878414652399999,3.647837334453805
"CC(C)CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
",2.487,0.374795286144,2.124203306411257
"CCC[NH2+]Cc1cc(C)cc(F)c1
",1.60752,0.687176114149,3.5834935961626733
"Cc1cccc(C2=CCN(C(=O)Nc3nncs3)CC2)c1
",3.16772,0.913357104505,2.4872562307726493
"O=[N+]([O-])c1ccc2nc(O[C@@H]3CC[NH2+]C3)cnc2c1
",0.2525,0.646227672376,3.966384182276044
"Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=Nc3nnnn3[C@H](c3cccnc3)[C@@H]21
",4.3343,0.451053207437,3.726560056768248
"O=C(CSc1nnc([O-])[nH]c1=O)N/N=C\c1c[nH]c2ccccc12
",-0.0378,0.347386055367,3.1016475197090827
"COCc1nn2c(ncc3c(=O)n(CCc4ccccc4)ccc32)c1-c1ccc(Cl)cc1
",4.7537,0.362060763152,2.49216472006343
"CCn1cnnc1CNC(=O)c1ccc([S@](C)=O)cc1
",0.9654,0.90329458892,2.8962826025745336
"CC[C@H]1CCCC[C@H]1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
",3.0386,0.854318698673,2.909038704190096
"CCNC(=O)CN1CCN(C(=O)N[C@H]2CCC[C@H](C)C2)CC1
",1.0284,0.826239347282,2.8256478240194416
"Cc1nnnn1-c1cc([N-]S(=O)(=O)c2ccccc2C#N)ccc1F
",2.3756,0.7081001301109999,3.336237609803016
"C[C@H]1OCC[C@H]1c1nnnn1CC(=O)[O-]
",-1.6846,0.628340096345,4.373648262701472
"O=C(Cc1cccs1)NCC1(N2CCOCC2)CCCCC1
",2.4419,0.904925767434,2.496536374938236
"CS(=O)(=O)NC[C@@H]1CC[NH+](Cc2c[nH]nc2-c2ccccc2)C1
",0.0307,0.716475796308,4.473737734054205
"CC1(C)CCC([NH2+][C@@H]2CCOC3(CCCCC3)C2)CC1
",3.4005,0.807605411011,4.706202308582941
"C[C@H](NC(=O)/C=C/SCc1ccco1)c1ccc(Cl)cc1
",4.5573,0.7582428612469999,2.9232459221207585
"COc1ccccc1NC(=O)C1CCC(CNC(=O)c2cnc3snnc3c2)CC1
",3.2698,0.617403115607,2.498341937247474
"COc1ccnc(NC(=O)Cc2ccc(OC)c(F)c2)c1
",2.4191,0.918404402685,1.911039709089275
"COCCN(CC(C)C)C(=O)C1=Cc2cc(F)ccc2OC1
",2.7325,0.806878471591,2.5535896875776767
"C[C@@H](NC(=O)c1ccc(-n2cncn2)nc1)c1ccc2c(c1)OCCO2
",1.9245,0.776724144863,2.7746357992494173
"O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2cn3cccnc3n2)c1
",4.6937,0.529595091862,2.181324833593216
"CC(C)CNC(=O)NCC[NH+]1CCc2sccc2C1
",0.6443,0.74250405089,4.1990007323925935
"Cc1cccc(-c2noc(C[NH+]3CCC[C@H](C(=O)N4CCOCC4)C3)n2)c1
",0.69872,0.8715308986429999,3.973288984439153
"CC(C)(C)OC(=O)NCCCNc1cccc2[nH+]ccn12
",2.0801,0.8322601938249999,3.496790426168806
"C[C@H](COc1ccc(F)cc1F)NC(=O)C(=O)Nc1ccc(CC#N)cc1
",2.55308,0.7600878594079999,2.6785219558343023
"Cc1ccc(NC(=O)[C@@H]2CCO[C@@H]2C)cc1F
",2.49762,0.856866473451,2.9593244893574706
"C[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
",2.7548,0.680977963718,2.670008021512709
"OCC[NH2+]C1CCCCCC1
",0.2649,0.581723329437,3.9413171632203072
"Cc1c(C)c2cc(Cl)c(OCC3N=NN=N3)cc2oc1=O
",3.60114,0.790883285649,3.3174780402496395
"CC(C)(C)[C@@H]([NH3+])c1ccc(Br)o1
",2.3712,0.794829397729,3.987342399076576
"Cc1ccc(C(=O)NNC(=O)c2ccncc2Cl)s1
",2.17972,0.8369288978849999,2.1956622962095675
"N#C[C@@H](NC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)c(Cl)c1
",2.86928,0.617316653792,2.9974435672170685
"CCOc1cc(/C=N\n2cnnc2)cc(Br)c1OCC
",2.7202,0.755842338474,2.6337384674562148
"O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1
",5.0611,0.725346224234,1.8239141226713385
"CSCC[C@@H](C)N(C)C(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1
",3.8238,0.776752522012,3.4664823826264968
"Cc1ccc(O)c(C(=O)N(C)C[C@@H]2CC[NH+](C)C2)c1
",0.30722,0.8431929602279999,4.1372345861541096
"COC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
",-2.8577,0.36546579155,3.698904052802608
"COc1cccc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2ccccc2)c1
",4.5842,0.505033163494,2.3191570034295954
"O=C(NCC[NH+]1CCc2sccc2C1)N1CCO[C@H](c2cccc(F)c2)C1
",1.6113,0.840634614761,4.221001934779949
"[NH3+]C1(CCOCc2ccccc2)CC1
",1.3678,0.7103365447579999,2.770913277999832
"Cn1cc(C[NH+]2CCC[C@H](CCc3ccc(F)cc3)C2)cn1
",1.9869,0.901088931206,4.082306392567828
"Cc1ccc(-c2nnc3sc(CCCc4ccccc4)nn3c2=O)cc1
",3.69672,0.5280774616749999,2.255658639261233
"CC(C)c1nc2cc(NC(=O)c3cc(OCC(F)(F)F)ccc3[N+](=O)[O-])ccc2o1
",5.0528,0.421081026249,2.498523563695038
"Cc1cnc(C(C)(C)NC(=O)CCc2c(C)noc2C)s1
",3.04046,0.911231985596,2.8299642682054493
"O=C([O-])C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1
",2.1085,0.6101788366550001,4.375403289773244
"COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc[nH]c3=S)c2)cc1
",3.51149,0.342152339036,2.273912784769088
"CC(=O)c1cccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c1
",3.6584,0.843504648565,1.817085472362992
"Cc1noc(C)c1COc1ccc(C(=O)OCc2nc3ccccc3s2)cc1
",4.83714,0.416825649876,2.1944536985088163
"Cc1cc(-c2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)c(C)o1
",2.53114,0.7271012404530001,2.3950967971559685
"NC(=O)c1ccc(OCC(=O)NC[C@@H](O)c2cccc(F)c2)cc1
",1.1532,0.716715489127,2.335214405334176
"CS(=O)(=O)c1ccc(CC(=O)NCCc2cc3nc(-c4ccncc4)ccn3n2)cc1
",2.0962,0.478431291005,2.54471977966117
"COc1cc(F)c([C@H](C)[NH2+]Cc2ccc(-n3ccnc3)nc2)cc1OC
",2.2482,0.705964126014,3.5837211258715858
"NS(=O)(=O)c1ccc(C(=O)CBr)cc1
",0.9116,0.669042036845,1.9278336002451508
"Cc1cccc(N2CCN(C(=O)C[NH2+]C3(c4noc(C)n4)CCCC3)CC2)c1
",1.36794,0.8513579288609999,3.2687733566284747
"Cc1cccc([C@@]2(O)CS[C@@H](C)C2)c1C
",3.01644,0.77948771454,3.660236844851029
"COCC[NH+]1[C@H](C)CN(Cc2cc(Br)c(O)c(OC)c2)C[C@H]1C
",1.2872,0.7801093860930001,4.228345026761498
"N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1
",2.95328,0.7817880536920001,2.765650191769197
"C[C@@H](CNC(=O)Nc1nnc(-c2ccccc2)s1)N1CCOCC1
",2.0473,0.869287813197,2.6693602705137742
"O=C1OC(c2ccc(Cl)cc2)=N/C1=C\Nc1ccccc1Br
",4.3594,0.611664765631,2.2810508297142302
"O=C([O-])c1cc(Cl)cc(Cl)c1O
",1.0625,0.756743687547,2.7746100477601945
"CCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2ccccc21
",2.67374,0.6118956544699999,2.7232454807168867
"COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1
",1.3716,0.7688670160809999,2.596603161015264
"COc1cc(CCNC(=O)N[C@@H]2CCC[C@@H]2CO)ccc1O
",1.4035,0.6459580726240001,2.9103617198010783
"C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N(C)CC#N
",2.90638,0.796702570051,2.9082582553727576
"Cc1nc(C)c(C#N)c(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1
",4.29062,0.446182130274,2.282185044662663
"Cc1cc([C@](C)(O)CNC(=O)N[C@H]2CCCn3c(C)nnc32)c(C)o1
",1.83816,0.7877613536720001,3.7999957159557054
"CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccc(C)c2)cc1
",3.91952,0.797481260984,2.362500354547386
"CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@@H]1O
",0.4649,0.401864046535,3.7826938923512983
"c1[nH]nc2c1C[C@@H]([NH2+][C@@H]1CCc3cc4c(cc31)OCCO4)CC2
",1.2891,0.888199685458,4.635253483522128
"Cc1ccc(OCCCC(=O)N2CCOC[C@@H]2C)cc1C
",2.70974,0.779388394614,2.5300653354193248
"O=C([O-])CN(CC(=O)NCc1ccccc1)c1ccccc1
",0.5593,0.8259424530699999,2.190316763780164
"Cn1nccc1CN1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1
",3.0124,0.8597093978560001,2.921043080579583
"CCC[NH+]1CCCn2nc(CNC(=O)c3ccc4scnc4c3)cc2C1
",1.6214,0.7235757231569999,4.110496325565205
"C[NH2+]CCCc1n[nH]c(NC(=O)c2oc3c(OC)cccc3c2C)c1C#N
",1.7227,0.55273301804,3.5149522776274957
"CCCN[C@@]1(C#N)CC[C@H](SC2CCCCC2)C1
",3.86678,0.794043278215,3.8329288792723935
"Cc1cc(CNC2=[NH+][C@@H](C(C)C)CS2)on1
",0.28062,0.815519165786,4.482746930883075
"CNC(=O)COc1ccc(CNC(=O)N2CCCCCC2)cc1
",1.897,0.8759398357439999,1.873157255491316
"C[C@H]1CCCCN1C(=O)Cc1ccc(-c2nn3cnnc3s2)cc1Cl
",3.4497,0.68804328457,3.0735850763267702
"O=C1N=C2NC3=C(C(=O)CCC3)[C@@H](c3ccc(OC(F)F)cc3)[C@H]2C(=O)N1
",2.2464,0.846647529294,3.7761238125024934
"O=C(CS(=O)(=O)c1cccc(F)c1)c1ccc(Cl)cc1
",3.1357,0.804059020418,1.861000830356472
"Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(C)cccc3[N+](=O)[O-])n2)cc1
",3.63504,0.513159460222,2.679188569363662
"COc1ccc2c(c1)[C@](O)(Cc1ccccc1C)CC2
",3.38012,0.906466892898,2.6863055059869096
"C[C@H]1CC(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)C[C@H](C)O1
",3.1325,0.887523884937,2.862386154002735
"CC(C)=CC(=O)OCCc1c(C)n[nH]c1C
",2.07844,0.629183515627,2.624703752629191
"Cc1cc(NC(C)C)n2ncc(-c3ccc(F)cc3)c2n1
",3.66412,0.7763230620010001,2.2769184574595496
"CN(C)C(=O)N(C)Cc1cccc(C#CC[NH3+])c1
",0.3934,0.7706770198810001,3.08506063792284
"CC1(C)C(CNC(=O)[C@@H]2CC[C@@H]([NH3+])C2)C1(C)C
",1.1954,0.77296922052,4.243025382081767
"C[C@H]1CO[C@@H](CO)CN1Cc1ccc2c(c1)CCN2C
",1.2605,0.912027824896,3.2667290306712937
"Cc1ccc(NC(=O)C(=O)NC[C@@H](C)Oc2ccccc2Cl)cc1C
",3.4790400000000004,0.7844266867759999,2.445203805423761
"Cc1ccc(C)c(NC(=O)C(C)C)c1
",2.89794,0.7584755814859999,1.5285816251931763
"N#CCOc1cccc(N2C(=O)CCCC2=O)c1
",1.63248,0.764023070006,2.182800041376531
"C[C@H](CNS(=O)(=O)c1cc(C(=O)N2CCCC2)cs1)c1ccccc1
",3.0661,0.830091131496,2.6613816093711904
"CC(C)=C[C@H]1[C@@H](C(=O)NC2(C(N)=O)CCCC2)C1(C)C
",2.1391,0.7760852484299999,3.5894918142630754
"CN(CC(=O)N1CCCc2cc(S(=O)(=O)N(C)C)ccc21)c1ccccc1
",2.3525,0.790963537457,2.256396115684174
"C[NH2+][C@H]1CCCCC[C@@H]1C[C@@H]1CSc2ccccc21
",3.4081,0.8202481235500001,4.370393546901696
"Cn1c(C2CC2)nn(C[NH+]2CCC[C@@H]2c2ccccc2Cl)c1=S
",2.8593900000000003,0.8528966168950001,4.429920918562005
"CN(CCc1ccc(Br)cc1)C(=O)c1scnc1C1CC1
",4.0977,0.7695073338639999,2.4997406217359512
"O=C(C[C@@H]1SC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccc([N+](=O)[O-])cc1O
",3.551,0.418293371081,2.8304488773202827
"CCOC(=O)c1cc(=O)[nH]c2nn(CC(F)F)cc12
",1.1664,0.8572091361149999,2.9584661032878308
"COc1ccc(NC(=O)C(=O)N[C@H](c2ccccn2)C(C)C)cc1Cl
",3.1956,0.789413711867,2.6393389224806167
"C[C@@H](NC1CC[NH+](C(C)(C)C)CC1)c1nc(-c2ccccc2)cs1
",3.3065,0.8753924271269999,3.8174073681220464
"COc1ccccc1C[C@@]1(C[NH3+])CCC(C)(C)[C@H]1O
",1.6469,0.875772336126,3.906648195621564
"N#C/C(=C\c1cc(Br)cc2c1OCOC2)c1nc2ccccc2s1
",4.98948,0.5462178627409999,2.8079306061878206
"CC(C)C(=O)Nc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)cc1
",3.8661,0.67397158786,1.9814600277720869
"O=C(CCc1ccccc1)N1CCOc2ncccc21
",2.4398,0.8581003803589999,2.1217090157304206
"Cc1cc(NC(=O)C[NH+](C)[C@H](C)C(=O)Nc2ccccc2C#N)no1
",0.3351,0.7163450588950001,3.864570966791828
"C/[NH+]=C(/NCc1ccnc(-n2ccnc2)c1)NCc1ccccc1Cl
",0.8665,0.476277019667,3.0324712572514585
"O[C@H]1C=C(Cc2cc(F)cc(Br)c2)CCC1
",3.6019,0.8023524636920001,3.0754084693446138
"O=c1[nH]c(SCc2ccccn2)nc2c1cnn2Cc1ccccc1
",2.8552,0.439535549657,2.3659649575903643
"CC(C)(C)CC(=O)CCn1nnc2ccccc21
",2.8267,0.826126059318,2.2961668106073
"C=CCOc1c(CN2CCN(c3ccnc(N(C)C)n3)CC2)c(C)nn1C
",1.4715200000000002,0.68990481502,2.836457945643689
"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1C[C@@H](C)O[C@H](C)C1
",2.494,0.85659670831,3.0433475554205884
"CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
",4.1594,0.7847721348810001,1.9629627589541911
"O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(COc2ccccc2)cc1
",2.1825,0.904270462379,2.2992382160465006
"C[C@@H](CCc1cccc(F)c1)C(=O)N(CC#N)C1CCCC1
",3.68918,0.731564809571,2.855201366071377
"O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1C[C@H]2CCCC[C@H]2C1
",3.3741,0.869888474898,3.280441045790728
"Cc1cnc([C@H](C)NC(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)s1
",2.29502,0.704279081098,3.177021134015908
"CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccc(S(=O)(=O)NC)c2)cc1
",2.1966,0.770010904205,2.4612672030236045
"CN(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
",3.2085,0.839135547604,1.8734845522417665
"CC(=O)Nc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)ccc1F
",3.2408,0.741710500855,2.59484848024546
"Cc1ncc([C@H](C)[NH2+]C[C@@H](C)C[C@@H](C)O)s1
",1.48292,0.80275836686,4.847307032213882
"Cc1ccc(C(=O)Nc2ccncc2)cc1F
",2.78142,0.856347122104,1.6608521587636336
"Cc1cccc(NC(=O)c2ccc(F)cc2Cl)c1C(=O)N1CCCC1
",4.27582,0.851619690456,1.9585611262865328
"O[C@@H](C[C@H]1COCCN1C/C=C/c1ccco1)c1ccco1
",2.7103,0.8847672910519999,3.6411400057335093
"O=c1ccc([N+](=O)[O-])cn1C[C@H]1CCCO1
",0.9355,0.573547343188,2.7724946231907683
"O=C(COC(=O)c1ccc(F)cc1Cl)Nc1c(F)cccc1F
",3.5528,0.843070726589,1.903825487259548
"CC(C)C[NH2+]C[C@@H](c1ccccc1)c1ccc(F)cc1
",3.177,0.819594310344,3.2042172468775982
"O=C1CCCN1c1cccc(NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1
",3.7741,0.809019104119,2.206086577222637
"ClC[C@@H]1CCO[C@@H]1c1cc(Br)c(Br)o1
",4.121,0.724590747202,4.177325399919363
"CN(C)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
",2.2135,0.870666331777,1.857614126417527
"CC(C)OCc1cccc(NC(=O)c2ccc(N3CCC(O)CC3)cc2)c1
",3.825,0.788332745889,2.028146741058801
"O=C(NNc1ccnc2ccccc12)c1cccc(OC2CCCC2)c1
",4.3131,0.647123359502,2.1309313875655587
"Cc1ccc(CSc2cc(Cl)ccc2N)o1
",4.11592,0.6357681596589999,2.251185398425255
"CC(C)=C[C@@H](O)C1CCCCCC1
",3.2839,0.504312107616,2.945192820928185
"Cc1cccc(NC(=O)/C(=C\c2ccc(C)o2)NC(=O)c2cccc(C)c2)c1
",4.61446,0.612220432859,2.145153406395867
"COc1ccnc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1
",2.6199,0.882648832481,2.736872998655196
"CN(Cc1nc2ccccc2s1)C(=O)c1ccccc1N1CCCC1=O
",3.6953,0.688826712047,2.2304424125405853
"O=C(O[C@H]1CCc2ccc(Cl)cc21)[C@H]1CC(=O)N(Cc2ccco2)C1
",3.5122,0.765774600491,3.2238518196346373
"CN(C(=O)CN1C(=O)CSc2ccccc21)c1ccc(F)c(F)c1
",3.0665,0.8458334198440001,2.3361111047936927
"C#CCN(CC#C)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC
",0.4183,0.670808399807,2.8251309817650423
"CC(=O)N1CC[C@H]([NH2+]CC2=Cc3ccccc3OC2)[C@@H](C)C1
",1.2827,0.924594867083,4.177726413172223
"CCNC(=O)c1ccc(NC(=O)N2CCC[C@H]2c2ccccc2OC)cc1
",3.8139,0.818120463265,2.3683271346554804
"COc1ccccc1C(=O)[C@@H]1CCC[NH+](Cc2ccnc3ccccc23)C1
",2.9212,0.704676743848,3.780724037993192
"C[NH2+]C1CCN(c2nc3ccccc3nc2OC)CC1
",0.8004,0.913180407989,3.1269892701924995
"O=C([O-])C[C@@H]1COCCN1C(=O)c1csc(Cc2ccccc2)n1
",0.7149,0.8109636239139999,3.164004771230447
"Fc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1
",2.6728,0.745824178435,2.1033283432633234
"COc1ccccc1OC[C@H]1CN(C(=O)c2cccc(C#N)c2)CCO1
",2.48688,0.825858302826,2.5355774834599405
"COc1ccc(Br)c(C(=O)N2CCN(C)c3nc4ccccc4nc32)c1
",3.4975,0.629503487483,2.394598096532267
"CC(C)(C)OC(=O)NC1(c2ccccn2)CC1
",2.5954,0.85302836106,2.3883695918740013
"COc1cccc([C@@H](C)CC(=O)N[C@@H](C)C(=O)N2CCCCC2)c1
",2.7060000000000004,0.867249854842,2.7412521302723523
"CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C3)c1
",4.62862,0.659740583569,3.4772314485851323
"CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
",2.789,0.833186425504,1.7456007992349711
"CC(C)C[C@H](C[NH2+]C1CC1)c1cccc(Br)c1
",3.3046,0.8149412873549999,3.801630536556968
"COc1ccc(-c2csc(NC(=O)Cc3ccc(C)cc3)n2)c(OC)c1
",4.31692,0.6747567759890001,1.9284673273014992
"C#CCOCC1CCN(C(=O)Cc2noc3ccccc23)CC1
",2.2587,0.6289384652359999,2.5468786937545467
"O=S(=O)(CC1CCCCC1)/N=C(\[O-])[C@@H]1C[C@H]2CC[C@@H]1O2
",1.2228,0.584427065656,5.028999949837948
"Cc1cncc(C(=O)N2CC[C@H]([NH3+])[C@@H](C)C2)c1
",0.48252,0.783803919511,3.708925798686439
"O=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)C1CCCC1
",3.65,0.787878510223,2.5940779701786454
"C[C@H]([NH2+][C@H]1CSCC(C)(C)C1)c1nnc2ccccn12
",1.8854,0.944999976096,4.576786520549836
"COc1cccc(OCC(=O)Oc2c(C)cc(C)cc2[N+](=O)[O-])c1
",3.20464,0.344202142752,2.1353111256683395
"Cc1nc(S(=O)(=O)N2CCN([C@@H]3CCCC[C@H]3O)CC2)cn1C
",0.33831999999999995,0.876255071151,3.2657362698933654
"CC(C)c1cc(C(=O)NC[C@](C)(O)c2cccs2)c2ccccc2n1
",4.0572,0.699697662892,2.918890790612485
"COc1ccc(O)c(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1
",4.2005,0.5205756911680001,2.1943590979326952
"CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)Cn2ccc(C)n2)CCO3)CC1
",1.88682,0.7094769354699999,2.5165249530982785
"CC[C@H]1c2cccn2-c2sc3c(c2CN1C(=O)NCCCOC)CCCC3
",4.4304,0.738487406687,3.3043917546508705
"CN(Cc1ccccc1Br)C(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1
",1.2851,0.839803152628,3.7853162861182796
"O=C(Cc1csc(-c2ccccc2Cl)n1)NCC1(N2CCOCC2)CCCCC1
",4.1573,0.7140297818440001,2.56436700296919
"CC[C@]1(c2ccc(NC(=O)[C@@H](C)OCC(F)(F)F)cc2)CCC(=O)NC1=O
",2.6769,0.733587564579,3.335689638025205
"C[C@H]1C=NN(Cc2ccccc2Cl)[C@@H]1NC(=O)c1ncn[nH]1
",1.6517,0.904692394589,3.8422956439414535
"N#CCCCN1CCN(C(=O)c2cc(Cl)ccc2F)CC1
",2.54068,0.801635277789,2.0570391875768888
"Cc1oc(-c2ccccc2)nc1Cn1nc2nc(Nc3ccc(F)cc3)ccn2c1=O
",3.78542,0.454855893634,2.5640452420639352
"CCc1cccc(CC)c1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
",3.877,0.600274910194,2.8302436005136204
"CCc1ccc(CN2CC[NH+](Cc3ccc([S@](C)=O)cc3)CC2)s1
",1.9486,0.8532567536139999,4.106757279591651
"CC[C@@H]1CCc2c(sc(=O)n2CN2CC[NH+](C)C[C@@H]2c2ccccc2)C1
",1.9538,0.8940530738629999,4.511671938994684
"Cc1ccc(CCC(=O)N[C@H](C(N)=O)c2ccccc2)cc1
",2.27042,0.8597596110169999,2.1824212171880006
"CCc1nnc([C@@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1
",2.52598,0.857050379539,2.925077730112997
"C=C1CC[C@@H]2[C@@](C)(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O
",0.816,0.208146107415,5.153926049931483
"Cn1cnc(CNC(=O)[C@H](Sc2ccccc2F)c2ccccc2)n1
",3.104,0.680929256032,2.9350331532498477
"CC[C@H](C)CN(CC)c1[nH+]c(C(=O)[O-])cc2ccccc12
",1.8898,0.8195964260430001,4.0473286542162485
"COC[C@](C)(C#N)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
",1.79218,0.8603055527590001,3.0757046774429853
"NC(=O)NC(=O)COC(=O)c1ccc(OCc2ccccc2)cc1
",1.6173,0.7902250176189999,1.7132737542162635
"Cc1ccc(C)c(CN[C@@H]2C[C@@H](C(=O)NC(C)C)[NH+](Cc3ccccc3Cl)C2)c1
",2.79704,0.647900369457,4.12581978130866
"CC[NH+](CC)c1ccc(NC(=O)c2cc3c(cc2O)OCO3)cc1
",1.9294,0.7882855144930001,3.2061884600986166
"CC1=Nc2ncnn2C(=O)[C@H]1CCC(=O)Nc1ccccc1
",2.0594,0.9391948406,3.0488066478863347
"CCOC(=O)[C@H]1C(=O)N(CCOC(C)=O)C[C@@H]1O
",-1.0681,0.524942409179,3.380971778680678
"CCCN1C(=O)NC(=N)[C@]1(C)CCc1ccc(O)cc1
",2.49597,0.770989976815,3.3506770481289787
"CC[C@H]([NH2+]C)[C@@H]1CCO[C@]2(CCOC2)C1
",0.5439,0.758705066055,5.452053065014587
"CC(C)(C)SC[C@H]([NH3+])[C@@H]1CCc2cccnc21
",2.2536,0.896915485007,4.127023671026864
"COc1cccc([C@H](CNC(=O)C(=O)NC2CCCCCC2)N2CCOCC2)c1
",2.0237,0.56393938624,2.6884537067262984
"COc1ccc(CCN(C)C(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1OC
",4.56514,0.548089966353,2.187790807529664
"CN(C(=O)c1cc(Cc2ccccc2)ccc1O)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",3.8685,0.8660779706999999,3.586443237279978
"CC(C)(C)NC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1ccccc1
",2.6273,0.838720597687,1.981625805823356
"O=C(C[C@H]1C=CCC1)N[C@H]1CCCc2ccccc21
",3.5365,0.8031041146960001,2.998455570938555
"Cc1ccc(N[C@@H](C(N)=O)c2ccccc2)cc1NC(=O)C[NH+]1CCCCC1
",1.6408200000000002,0.592876331071,3.5995981155820207
"Cn1ncnc1NC(=O)N[C@H](c1ccc(Cl)cc1)C1CC1
",2.7413,0.907309295557,2.9523260916122855
"COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1Br
",3.1901,0.4742108015,2.9008231960289868
"Nc1c(S(=O)(=O)[O-])cc(O)c2c1C(=O)c1ccccc1C2=O
",0.6539,0.388376999259,2.7120229660524675
"CC(C)Oc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@H](O)C2)c(F)c1
",1.7807,0.829629236294,3.1070127661462363
"Cn1ncnc1NC(=O)NCc1ccc([N+](=O)[O-])cc1
",1.045,0.647974255766,2.3509844767101193
"Cc1cc(C(=O)NCc2cc[nH+]c(N3CCO[C@@H](C)C3)c2)ccc1F
",2.10332,0.927856023581,3.5549012193386886
"CCCC1(C(=O)[O-])CC[NH+]([C@H](C)[C@H](C)O)CC1
",-1.0292,0.682027177001,5.34517293452932
"COc1cccc(CNC(=O)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)no2)c1
",2.6355,0.621538247889,2.2462513616052124
"Cc1occc1C(=O)Nc1cc(Cl)ccc1N(C)C
",3.55972,0.911155422555,2.096564328139902
"CN(C)c1ccc(NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1
",1.4276,0.894322468587,3.3720411715752334
"CN(Cc1ccccc1O)C(=O)C1C(C)(C)C1(C)C
",3.0328,0.8981550062129999,2.3335836374020684
"CC1CCN(S(=O)(=O)c2cccn(CC#N)c2=O)CC1
",0.7924800000000001,0.838664482437,2.5128072639229053
"Cc1cc(NC(=O)CN2CCN(Cc3cc(-c4ccc(Cl)cc4)no3)CC2)no1
",3.04772,0.65393926462,2.3076445918508948
"C[NH+](CC1CCC1)[C@H]1CC[C@](N)(C(N)=O)C1
",-0.9635,0.606016376458,5.1475077477773885
"C[C@H]1CC([NH+]2CCC[C@@H]2CNC(=O)OC(C)(C)C)C[C@H](C)O1
",1.5144,0.83830706162,4.927968747805861
"O=C(Cc1ccccc1O)NCC1(O)CCOCC1
",0.5924,0.758390191473,2.337782276857851
"[O-]c1nc2sc3c(c2c2nc(Cc4ccccc4)nn12)CCC3
",2.4921,0.5681926292289999,2.8233691847385405
"COc1cccc2cc(C[NH+](C)Cc3nccs3)oc12
",2.1128,0.784856835467,3.885045656761724
"COCCC[C@H]1CCCCN1C(=O)c1ccc(=O)n(C)c1
",1.8066,0.783166615526,2.718452819122062
"O=C([O-])C1CCC([NH+]2CCCC2)CC1
",-1.0262,0.646676241815,4.925070201076753
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@@H]1CCO[C@H]1C
",2.59452,0.929800334745,2.9276664806921837
"Cc1ccc(NC(=O)[C@@H](C)N2CCN(C(=O)C(C)(C)C)CC2)c(F)c1
",2.65142,0.909422954917,2.4914681991740717
"CCc1noc(-c2cccn2C[C@H]2CCCO2)n1
",2.2795,0.8329448644609999,3.079155361933044
"COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)c1
",2.4839,0.77458822464,2.682336321668773
"Oc1cccc(C[C@H]2CCC[C@H](O)C2)c1
",2.4858,0.779366427396,2.7827092389345403
"C[C@@H](NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)c1ccccc1
",4.2538,0.5802847250450001,2.5626752309666365
"CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@@H]1c1cccs1
",5.0437,0.545073993988,3.0483524936291038
"CCc1ccc([C@@H](CO)NC(=O)[C@H](C)NC(=O)c2ccco2)cc1
",1.8101,0.726894495133,2.803359363337794
"Cc1ccsc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",1.31562,0.8254209275319999,2.9401653049338283
"Cc1cc(NC(=O)[C@@H](C)SCC(=O)Oc2ccc(C)c(C)c2)no1
",3.26566,0.626752109085,2.7556079028814047
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1CCCCC(N)=[NH2+]
",-1.5855,0.333773085585,5.5163799388713555
"Cc1cccc(-c2nnc([S-])n2CCC(=O)NCc2ccc(N(C)C)cc2)c1
",2.93182,0.618924784559,2.627309784195281
"O=C(c1ncccc1C(F)(F)F)N1CCc2c(F)ccc(F)c2C1
",3.5771,0.724286699932,2.5158076291648435
"Cc1cc(C)cc(NC(=O)[C@H](C)S(=O)(=O)c2ccccc2F)c1
",3.24344,0.917869826798,2.5399775833472877
"CCOC(=O)CN(C(=O)c1cc(C2CC2)[nH]n1)c1ccc(F)cc1
",2.6361,0.823049485142,2.4235567993975953
"COc1ccccc1N1C(N)=[NH+]C[C@@]12CCO[C@@H](C)C2
",-0.1518,0.813488937474,4.625498498351786
"CC[C@@H](C)N(C)c1c(CO)c(C)[nH+]n1-c1ccccc1
",2.32682,0.910188722548,3.832785020156949
"CCN(C(=O)Nc1ncnn1C)[C@@H](C)c1cccc(OC)c1
",2.4387,0.920306670955,3.011941182204476
"C[C@H](c1ccncc1)[C@H]([NH3+])c1cc2c(s1)CCC2
",2.7185,0.9000050312160001,3.8211330212842287
"CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](N2CCO[C@@H](CC)C2)C1
",-1.2783,0.7133036356290001,4.932296594797196
"C[NH+]1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
",-1.2564,0.531647698959,5.169926936886792
"C[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(C2CC2)c1
",3.2061,0.824752689005,3.909846926609673
"CC[NH+]1CCC[C@@H]1CNCc1cnn(-c2ccc(F)cc2)c1
",1.1682,0.8504454740790001,4.141031392567829
"O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",4.6359,0.678212608986,3.644412012940301
"[NH3+][C@@H]1CC[C@@H](Nc2cc(C(F)(F)F)ccc2F)C1
",2.4194,0.7902976616040001,3.650298544771729
"Cc1cccc(C)c1C(=O)Nc1ccc(CC(=O)N(C)C)cc1
",3.18644,0.928852679646,1.8497353773694376
"C[C@@H]1CCC[C@@H]([NH+](C)C[C@H](O)CN2CCOCC2)C1
",-0.2271,0.7497007737520001,4.569125359784644
"O=C(COc1ccc(I)cc1)OCC(=O)N1CCN(c2ccccc2F)CC1
",2.7011,0.451215384373,2.0725715831242013
"Cc1ccc(-c2nc(CCNC(=O)N3CCCC[C@H]3C)co2)cc1
",3.77652,0.901900917108,2.68014390166523
"O=C1[C@H](n2cnc3cc(F)c(F)cc3c2=O)CCN1CC(F)(F)F
",2.0104,0.7851909725949999,3.176458005086891
"CCN(C(=O)C1=NO[C@H](c2ccccc2)C1)[C@@H](C)C(C)C
",3.397,0.816517585626,3.3119855168875105
"CN1CCO[C@H]([C@H](N)c2c(F)cccc2F)C1
",1.2952,0.858771030683,3.3974462569515764
"Cc1ccc(C(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1
",3.79352,0.655537182738,2.2220086319284658
"COc1cc(C(C)=O)ccc1OCC(=O)Oc1ccccc1C
",3.19062,0.458525225575,1.8139527537430664
"COc1ccc(-n2ccn(Cc3cccc(OC)c3)c(=O)c2=O)cc1
",2.0647,0.671240439029,2.0433062740964694
"Cn1cc(-c2cccc(C[NH+]3CCC(c4ccnn4CCO)CC3)c2)cn1
",1.2384,0.698262021444,3.665336867388167
"C[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cc[nH]c2)C1
",3.2284,0.927295643179,3.1720982924917944
"CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1
",4.43262,0.71282635412,2.8005494122840062
"COC[C@@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2N)C1
",2.3961,0.872655983495,2.766119160987156
"CCC[NH2+]C[C@@H](c1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
",1.9408,0.792203231838,4.281115829398884
"O=C1CCc2cc(S(=O)(=O)NC[C@@H](C3=c4ccccc4=[NH+]C3)c3ccccc3)ccc2N1
",0.1981,0.518096624662,3.6795213889976783
"Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)cc1
",4.66496,0.631249504208,1.848705769514732
"C[C@@H]1CC[C@H](C[NH3+])[C@H]([NH+](C)CC(=O)N(C)C)C1
",-1.364,0.665236586819,5.4892035109211985
"O=C1NCCN1[C@H]1CCC[NH+](Cc2cc(C(F)(F)F)ccc2Cl)C1
",1.9313,0.851693008934,4.3071694666672995
"CC[C@H](C)[C@@](C)(O)CNC(=O)Nc1cccn(Cc2ccccc2)c1=O
",2.8152,0.7077252449779999,3.152381995998578
"O=S(=O)(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccccc1F
",4.0282,0.727284395793,2.094590783324117
"CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)Cn1nc(C)ccc1=O
",2.74982,0.6603712271209999,3.078926180116163
"C[C@H](NC(=O)Nc1cccc(C#N)c1)c1noc(Cc2ccccc2)n1
",3.4147800000000004,0.7208869645649999,2.703154714229173
"Cc1cc(NC(=O)N2CCC[C@H]2C(N)=O)n(Cc2ccccn2)n1
",1.11642,0.888076138827,2.865486327398065
"Cc1cccc(NC(=O)C(=O)NCc2ccc(N3CCCC3=O)cc2)c1C
",2.68514,0.8144982060189999,2.0337599699351863
"COc1ccc(N2CCN(CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1
",2.73328,0.7275548296150001,2.735658233407697
"O=C1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CN1c1ccc(Cl)cc1
",4.6663,0.585346658012,2.9543421533308685
"Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.88564,0.7500243912219999,1.9617084487257284
"C[C@@H]1C[C@@H]1c1ccc(CN(Cc2nnc(-c3ccco3)o2)C2CC2)o1
",4.2106,0.616599934668,3.4226729734807915
"CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1
",4.15754,0.7266357345819999,3.327359218909701
"COc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
",3.2555,0.8382798959379999,1.7477585062167194
"O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCC1
",3.3769,0.661568808692,1.7988960413765298
"C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCC1)C[C@@H](C)O
",3.2849,0.8325506959919999,3.082890054092593
"C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)C(=O)NC1CCCC1
",0.5646,0.7687499175839999,4.136246907197148
"O=C(c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1)N(CC(F)F)C1CC1
",4.6554,0.586746046831,2.6169271764129203
"Cc1cc(C)nc(SCC(=O)NC[C@@H](C)Cn2nc(C)cc2C)n1
",2.45138,0.614864768024,2.8935218888953913
"C[C@H](NC(=O)/C=C/SCc1ccco1)C1CCCCC1
",4.1115,0.772212553794,3.201831067902308
"CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccccc4Cl)CC3)C2=O)cc1
",2.9664,0.487666546323,2.63224266623161
"CC(C)c1ccc(C[NH+](CC(=O)Nc2nncs2)C2CC2)cc1
",1.8475,0.819296024187,3.8830014237748505
"Cc1nc(CC(=O)Cc2cccc(C(F)(F)F)c2)sc1C
",4.13304,0.8167191914049999,2.325862243913951
"CCNC(=O)C1CCN(C(=O)/C=C(/C)c2cccc(C(F)(F)F)c2)CC1
",3.4834,0.809236480653,2.313118330200389
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(=O)NCc3ccccc3Cl)cc2)no1
",2.69212,0.494655007375,2.200839417353576
"CCC(=O)c1ccn(C[C@H]2OCCc3ccccc32)c1
",3.3948,0.780842252851,3.101303216443422
"C[C@]1(CN[C@@H]2CCC[NH+](Cc3ccccc3)C2)CCCO1
",1.3926,0.8656034649779999,4.606777057556245
"N#C/C(=C\[C@H]1C=NN=C1c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1
",4.0305800000000005,0.391295510282,4.117294075831648
"CCOc1ccc(NCc2cccc3[nH]ccc23)cc1
",4.1787,0.6981897728800001,1.8418008019103416
"C[C@H](CNC(=O)Nc1ccccc1N1CC[NH+](C)CC1)N(C)c1ccccc1
",1.6677,0.718275081715,3.5479190771204827
"CC(C)Cc1noc(C[NH+](C)[C@H](C)c2ccc(-n3cncn3)cc2)n1
",1.6247,0.7129369414010001,4.0604882497538135
"CC(=O)Nc1ccc(Cl)c(NC(=O)C(c2ccccc2)c2ccccc2)c1
",5.069,0.624472297884,1.8382188689309285
"O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",3.1943,0.560204161589,2.216369381575401
"COc1cccc2c1OC[C@@H](N[C@H](C)c1cnc3cc(C)nn3c1C)C2
",3.00904,0.773814942475,3.4513585032750846
"Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)(C)c1ccccc1
",2.62072,0.462684013986,2.4991353773694382
"CC[C@H](C)[NH+](CC)CC(=O)OC
",-0.1373,0.606790080383,4.856859824766576
"COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(c1cccc(Cl)c1C)C2=O
",3.10942,0.721752645731,3.1642275258634385
"CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1
",2.83164,0.610807523364,2.293408499982487
"Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(CC4CC4)C3)C2)n1
",1.31694,0.834238402262,3.4241011053489228
"C[C@H](CO)[C@@H](C)NC(=O)NCc1cccc(CN2CCOCC2)c1
",1.3349,0.710644038297,2.929954541294167
"C[C@@H](CO)[C@@H](C)NC(=O)NCCNC(=O)C1CC1
",-0.1713,0.492623395432,3.002867932526833
"O=C(NC[C@H]1CCCO1)c1cc(-c2nc3ccccc3s2)nc2ccccc12
",4.4203,0.537086358856,2.62868651919648
"CCOc1ccc(-c2nonc2N)cc1
",1.7175,0.8316535966840001,2.0662701492153666
"O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)N1CCN(c2ccccc2)CC1
",3.568,0.539539555233,2.492773011761148
"CN(c1ccccc1C[NH+]1CCC[C@@H]1CCCO)C1CC[NH+](C)CC1
",0.1197,0.672022614665,5.263344127326944
"COC(=O)c1cc(C)ccc1NCC(=O)NCc1ccccc1
",2.50992,0.803310799329,1.7609303055182135
"CCN1CCN(C(=O)Nc2cc(OC)cc(OC)c2)c2cccnc21
",2.9772,0.91602191012,2.3680551365016687
"C[C@H]1CCC[C@@H](NC(=O)c2nn(C)cc2[N+](=O)[O-])[C@@H]1C
",1.8828,0.6800446116159999,3.3688091167173333
"Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",3.20552,0.5982262023520001,3.0927214106909537
"C[C@]1(CO)CCC[C@@H]1NC(=O)N[C@@H](c1ccccc1)C1CCC1
",3.3781,0.7645833964659999,3.4898995242800077
"Cc1nn(C)c(C)c1CCC(=O)N1CCC(C(=O)c2ccccc2)CC1
",3.09104,0.7667464102089999,2.10982948946366
"Oc1ccccc1C1=NO[C@@](O)(C(F)F)C1
",1.4703,0.814735453642,3.4654326651488105
"O=c1[nH]cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]1
",2.3092,0.7762467097329999,1.916545953340604
"COc1c(C[NH+](C[C@@H]2CCCO2)C2CCCC2)c(C)nn1C
",1.2436200000000002,0.869780195922,4.441161578007388
"Cc1nc(NC(=O)C[NH+]2CCC[C@H]2Cn2cccn2)sc1C
",0.64244,0.8652739844570001,4.490895643941455
"CCn1c2ccccc2c2cc([C@H](C)NC=O)ccc21
",3.6214,0.700464737099,2.639806720561808
"COc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3ccc(C)cc3)n2)cc1
",4.10032,0.680479065409,2.5583592012317915
"CC(C)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F
",2.5329,0.811058774667,2.94938158844057
"CN(Cc1cccnc1)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",4.5781,0.8104435628300001,3.1087428408425737
"O=S(=O)(N[C@H]1CCC[C@H]1n1ccnc1)c1ccc2c(c1)CCCC2
",2.834,0.920184279565,3.2149578379974626
"C[C@@H]1C[C@H](Nc2ccc(C#N)c(C(F)(F)F)c2)CS1
",3.88298,0.866701592989,3.601417722248783
"CC1(C)CC[C@H](C[NH+]2CCCC[C@@H]2CCO)C1=O
",0.8115,0.792061100732,5.185474183215248
"C[C@H](CNC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)[NH+](C)C
",-0.3309,0.791641243996,3.657242643810461
"C=C(C)C[C@H]([NH2+]C)[C@H]1C[NH+]2CCN1CC2
",-1.9029,0.553967459211,6.98166010989573
"C[C@@](O)(CNC(=O)c1csnn1)c1ccc(F)cc1F
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",3.05492,0.471952125748,2.188862774638181
"CC(C)[C@@H](CNC(=O)NC[C@@]1(C)CCCO1)C(=O)[O-]
",-0.1232,0.726239582862,3.9796856129553615
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",2.0694,0.834634513159,4.727163128120657
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",3.7396,0.7449438748489999,1.8956914925098796
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",2.0823,0.793792063836,2.1820938595122943
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",3.5613,0.5527146694789999,2.4386998523549703
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",2.2949,0.66547646877,2.8308997005963366
"COC(=O)CCC[NH+]1CCCN(CC(F)F)CC1
",-0.2047,0.697436954052,4.377324035372812
"O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1c1ccccc1
",4.0666,0.7556725057610001,1.8908720819706328
"O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(O)c2ccccc2c1O
",3.8891,0.468210514964,2.219464291329277
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",3.8647,0.8435164148559999,2.4075638469373484
"CCCC[NH+]1CCC(NC(=O)[C@@H](OC)c2ccccc2)CC1
",1.3377,0.806969857953,3.8032176368973234
"CCOc1cc(NC(=O)[C@H]2Cc3ccccc3S2)ccc1OC
",3.7494,0.8810562581299999,2.5038973893477383
"Cc1csc(Cn2c(C)c(C)sc2=O)n1
",2.33986,0.8081990696179999,2.651471205107857
"N#Cc1cc2c(nc1SCC(=O)Nc1nonc1-n1cccc1)CCCC2
",2.73658,0.6742578947169999,2.9327000611564245
"O=C(NCc1ccccc1CO)N[C@@H]1CCc2ccc(F)cc21
",2.8047,0.807292461405,2.5819813054316523
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",3.3045,0.787520713152,2.0684017844024254
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",0.5229,0.811043452751,3.34294616084755
"CCN(Cc1cc(=O)c(O)co1)c1ccc(C)cc1C
",2.98874,0.920676995654,2.48981257860822
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",-0.5576800000000001,0.685063574541,2.644418345706894
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",2.8016,0.8500301831620001,2.8056924420562237
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",3.2797,0.79922864369,3.4272402526907126
"O=C1N[C@@H](C(=O)N2CCC[C@@H]2C2CCCC2)CS1
",1.9926,0.837327974853,3.3442208911067137
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",2.7204,0.859620420351,2.0371332825892186
"COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21
",2.88122,0.478306682389,3.8554669359259126
"C[C@]1(N2CC[NH+]3CCCC[C@@H]3C2)CCS(=O)(=O)C1
",-0.6834,0.7180312315780001,5.369610708102123
"COC(=O)[C@H]1C=C(c2ccc(Br)cc2)N=N1
",2.7974,0.777645492941,3.39320231549846
"Cc1noc(CCNC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)n1
",2.99972,0.866247365774,2.7215023084758108
"Cc1ccc(N[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1OCC(F)F
",3.42836,0.7715577258130001,2.883123329613788
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCCc2ccccn2)C1=O
",0.4608,0.7614885303569999,2.7439063054316546
"COCc1ccccc1CNC(=O)N1CCC[C@H]1C1CCCC1
",3.6972,0.874841121188,2.6088290666256846
"CC(C)c1ccc(CCNC(=O)C[NH+]2CCC[C@@H]2C(N)=O)cc1
",0.0013,0.680848010527,4.006594202585673
"Cc1cccc(Cn2nc(C)c(NC(=O)[C@]3(C)Sc4ccccc4NC3=O)c2C)c1
",4.29826,0.591870270336,2.9970232575037037
"CCC(CC)S(=O)(=O)/N=C(\[O-])[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1
",1.6207200000000002,0.547000533551,3.508779646462518
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",1.78842,0.823904196528,3.7051904032718808
"COC(=O)c1ccccc1CCC(=O)N1C[C@H](C)OCC1(C)C
",2.4317,0.799830698826,2.9511922944426416
"CSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2C)c1
",3.81626,0.585818146565,2.23259483605114
"COc1cc(C)sc1C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1
",0.26132,0.807234184751,4.055932102759331
"Cc1ccc(NNC(=O)c2cccc(C(F)(F)F)c2F)cc1Cl
",4.5632199999999985,0.603653551812,2.2268856786810307
"CC(C)[C@@H]1CCC[NH+]([C@@H]2CC[C@@](C#N)(NC3CC3)C2)CC1
",1.89428,0.835097125881,5.263508737257269
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",0.44702,0.908540192785,3.376059005047555
"CCc1ccc(/C(C)=N\NC(=O)c2ccc(C)cc2)cc1
",3.71142,0.654025520927,1.7125515734960572
"N/C(=N/OCc1c(F)cccc1Cl)c1cccc(OCc2cccnc2)c1
",4.2902,0.358588135816,2.3033159026664234
"NC(=O)N1CCC[C@H]1C(=O)NCCOCCc1ccccc1
",0.905,0.7452959184899999,2.4728242303039174
"C[C@H](NC(=O)NCc1csc(C(C)(C)C)n1)[C@@H](C)CO
",2.2567,0.7822027455399999,3.4094630769626386
"O=[N+]([O-])c1ccc([O-])c(/C=N/N=C2\C[C@H](c3ccccc3)[NH+]=N2)c1
",1.0786,0.5218784464239999,4.372711794641819
"O=C(CO)Nc1cccc(NC(=O)c2ccc(-n3cnc4ccccc43)nc2)c1
",2.6036,0.486323926501,2.1859237127300157
"C[C@@H](c1ccco1)N(C(=O)NCc1cnn(-c2ccccc2)c1)C1CC1
",3.9005,0.7090857828229999,2.9219276373060983
"C[C@@H](OC(=O)c1ccccc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",2.4041,0.595631620874,2.422018014046362
"CC(=O)[C@@H]1C[C@H](O)[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]21C
",2.6651,0.762440091762,4.600055118024757
"CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(C)cc1)[NH+](C)C
",1.49792,0.695289651092,3.2613767911522498
"COCCn1c(C(=O)N2CCO[C@@H](c3ccccc3)C2)cc2ccccc21
",3.5014,0.680261327587,2.671915108706747
"CC/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CC
",2.355,0.908939714835,2.744246560973432
"NN[C@H](Br)Cc1ccccc1
",1.4134,0.34961580065,2.865315317886564
"Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCCN(c2cccc(C(=O)[O-])[nH+]2)C1
",-1.4446,0.7351874204629999,5.12336276056803
"CC1CCC(N(C(=O)CCc2ccsc2)C2CC2)CC1
",4.2504,0.761804805142,2.422965997820586
"Cc1ccn(CCNC(=O)c2cccc(-n3nc(C)c(Cl)c3C)c2)n1
",3.07746,0.753559434284,2.3212096977151053
"CC(C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1
",2.6239,0.7649129364730001,2.866561169591616
"CC1(C)C(C(=O)NCc2ccc(F)cc2)C1(C)C
",3.1241,0.8642822535169999,2.011526064289788
"O=C(NC[C@@H]1CC[C@H](C(=O)[O-])O1)[C@@H]1CCC[NH2+]C1
",-2.6265,0.606096672586,4.985822472808008
"CSc1cccc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)c1
",4.7025,0.551728017866,2.324500518051039
"CC(C)[C@H](Sc1ccc(O)cc1)C(=O)NCc1ccccc1F
",3.9644,0.759597040254,2.578925055431656
"CC(=O)Oc1ccc2oc(N)c([C@@H]3N[C@@H](C(=O)[O-])C(C)(C)S3)c(=O)c2c1
",0.5326,0.591299926856,4.070883754240335
"CC[C@H](NC(=O)CC[C@H](C)O)C(C)C
",1.6982,0.692350651251,2.966744630688593
"C=CCCCOc1ccc(C#N)cn1
",2.29828,0.526655472867,2.370873662615214
"C[NH2+]C[C@H](C)[C@H](C)[NH+]1CCC2(CCCCC2)CC1
",0.8334,0.7534475460500001,5.8456510939439275
"CCC[C@]1(C)NC(=O)N(CC(=O)N(C)Cc2cc(Cl)cc(Cl)c2)C1=O
",3.0624,0.755449626199,2.912866591826196
"C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)N1CCOCC1
",3.4745,0.699413277032,4.043348668678909
"Cc1nc2cc(C(=O)N(C)Cc3cccnc3)ccc2n1C
",2.54892,0.744253002954,2.1385253422984203
"C[NH2+][C@@H](C)c1ccc(O[C@@H](C)C(=O)NC(C)(C)C)cc1
",1.6228,0.867794226847,3.5415632221005198
"C[C@@H](OC[C@@H]1CCCCO1)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
",2.6466,0.638591436485,2.9448040583549044
"C/C=C/C[NH+]1CCCC[C@@H]1[C@@H]1CCCCC1=O
",1.7592,0.7464173487010001,4.965155298247563
"C[C@H](C(=O)NC1(C)Cc2ccccc2C1)n1cnc2ccccc21
",3.2710000000000004,0.791794503766,2.99614323276891
"C[C@H]1OCC[C@@H]1Nc1ccc(OC(F)F)cn1
",2.2723,0.883720305684,3.429860434529319
"O=C([O-])Cn1cnc2c([S-])ncnc21
",-1.518,0.466171776266,4.005269934804565
"O=C(OCc1csc(Br)c1)c1cccc2c1OCCO2
",3.6388,0.768360719041,2.400562744993561
"CCCCC[NH+](C)CC(=O)Nc1ccc(C)cc1N
",1.22062,0.518305268789,3.6267789375208
"COc1cccc([C@@H](O)CN[C@H](C)c2cnc3cc(C)nn3c2C)c1
",2.73894,0.718126239664,3.1587435229313403
"CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C[C@]23C=C[C@H]1O3
",2.1895,0.630179293397,4.711679498443662
"CN(C)C(C)(C)[C@H]([NH3+])[C@H]1CCOC2(CCC2)C1
",1.2864,0.8178157957080001,4.880734466987142
"C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",2.0168,0.8864934750360001,2.557460440666201
"CC(C)C[C@H]1COCCN1C(=O)NCCC[NH+]1CCC(C)CC1
",1.1478,0.728544935615,4.23939290306479
"Cc1nn([C@H](C)C(=O)NCCC[NH+]2CCCCC2)c(=O)c2c(C)n(-c3ccccc3)nc12
",1.33514,0.552414184999,3.9521158699509673
"Cc1noc(-c2cc[nH+]c(N3CCC(C[NH3+])CC3)c2)n1
",0.31742,0.893988891452,4.09754497311027
"CCOC(=O)C1CCN(C(=O)[C@H](C)n2cc(Br)cn2)CC1
",2.0083,0.7766580862960001,2.769966054746755
"O=C(CSCc1cccnc1)Oc1cccc(Cl)c1Cl
",4.2272,0.583898077174,2.1912348237315182
"O=C(NCc1cccs1)NNC(=O)[C@@H]1CCCO1
",0.7575,0.7205684216949999,2.7759628756094994
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1cccc(C)c1C
",1.41164,0.846507915511,2.9373801482842867
"CCCC[C@@H](CC)C[C@H]([NH3+])[C@@H]1CSCCO1
",2.3354,0.74927979894,4.5532561556485875
"Nc1ccc2c(c1)CC[C@@H]2NC(=O)CCn1ccnc1
",1.6591,0.836704998044,2.8036443305017773
"COc1ccc(CN(C)C(=O)COc2ccc(Cl)cc2C=O)cc1F
",3.3376,0.6931606265420001,2.123915450223464
"Cc1cccc(NC(=O)N[C@@H](C)[C@@H]2CCCO2)c1
",2.6840200000000003,0.8600989415889999,2.718431280943122
"C[C@H]1CCCN(C(=O)Nc2ccc(F)c(/C(N)=N/O)c2)C1
",2.184,0.33882030418000003,2.6696530573992727
"Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1
",5.1513800000000005,0.5021638086810001,2.6138595009328633
"Cc1nnc2n1CCC[C@@H]2NC(=O)N1CC[NH+](CC(C)C)CC1
",-0.01248,0.846492262001,4.3339536131239615
"CCOC(=O)c1ccccc1OC(=O)c1cccc(C)c1
",3.3909199999999995,0.625071072543,1.6624425774073988
"CC(=O)c1c[nH]c(C(=O)Nc2cccc(COC[C@@H]3CCCCO3)c2)c1
",3.5553,0.725755637884,2.7559214834599413
"COc1cc(CNC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)ccn1
",1.8782,0.873640396981,2.8367127979863
"C[C@H]1CCC[C@@H](CCNc2nc3ccc(Br)cn3n2)C1
",4.1201,0.877885947624,3.3318964186372297
"O=C(CSC[C@H](O)CO)Cc1ccccc1
",0.8846,0.754134182516,2.6142546231907677
"O=C(NNc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1O
",2.8198,0.575927515011,2.090961657567448
"CCOc1ccc(S(=O)(=O)N2CCC[C@@H](CNC(C)=O)C2)c2ccccc12
",2.7753,0.818135078255,2.5955800449031283
"C=CCN1COc2ccc3c(C)cc(=O)oc3c2C1
",2.43932,0.61175260353,2.707356635832209
"N#C[C@@H]1CCC[C@H]1[NH+]1CCCCC1
",0.74748,0.642506221943,5.289340839539694
"COc1ccccc1NC(=O)Cn1cc([N+](=O)[O-])cn1
",1.4386,0.664270163104,1.9657473887980303
"C[C@@H](NC(=O)c1ccncc1C#CC[NH3+])c1cccs1
",1.2275,0.8431648671199999,3.4748318217763816
"Nc1nc(-c2ccccc2C2CC2)ns1
",2.6647,0.837747798433,2.4388315087860266
"Cn1cc(-c2nc(C(=O)NC[C@H](O)c3ccc(F)cc3)cs2)cn1
",2.1461,0.7443866652050001,2.75035759436639
"O=C(NCCc1ccc(O)cc1)c1ccccn1
",1.7597,0.8647231032070001,1.7006103964061159
"C[C@@H](C(=O)Nc1cccc2ncccc12)N1CC[C@H](C[NH+]2CCCCC2)C1
",1.9525,0.854084678742,3.912670873436229
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",2.9377,0.781433724968,2.752571120952707
"CC(C)CCOc1ccnc(C(N)=[NH2+])c1
",-0.0291,0.542403913945,2.8645500043573886
"C[C@H]1Cc2ccc(OC(F)(F)F)cc2[C@@H]1[NH3+]
",2.0604,0.7937033383580001,3.8103567958367375
"CCOC(=O)N1[C@H](C(=O)N(C)[C@@H](C)CSC)CC[C@@H]1c1ccc(C)o1
",3.45992,0.752863770511,3.941666201544772
"O=C(CNc1nc(Cl)nc2[nH]cnc12)Nc1ccc2c(c1)OCCCO2
",2.2182,0.6012782072,2.690673821447465
"N/C(=N\OC(=O)c1ccc(F)cc1)c1cnn2cccnc12
",1.3457,0.344456263287,2.4797277527911525
"O=C1/C(=C/c2ccccc2Cl)SC(=S)N1c1cccc(F)c1
",4.8849,0.544123493641,2.1179816698418445
"Cn1nc2c(cc1=O)CN(C(=O)/C=C/c1ccnc3ccccc13)CC2
",1.9266,0.668985049523,2.6134067202328914
"COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)cc1
",5.14842,0.298739712951,2.2445044029030967
"C[C@@H](NS(=O)(=O)c1cccc(OC(F)(F)F)c1)c1cccnc1
",3.0197,0.8938397244769999,2.6063571296074777
"COCCCNC(=O)c1ccc(OC)cc1OC
",1.4701,0.7549911381899999,1.6654218875303766
"CC[C@H]1CCC[NH+](C(C)(C)CNC(=O)c2cn(C)nc2C(C)(C)C)C1
",1.9309,0.8583485535050001,4.455756211138653
"Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3c(F)cccc3F)CC2)cc1
",2.00952,0.775759341927,2.049454665110968
"COc1cc(CNC(=O)[C@H]2CC=CCC2)ccn1
",2.0627,0.8309843055760001,2.744843644840268
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1oc(C)nc1C)CC3
",2.7578400000000003,0.7118724244779999,2.6183019868293087
"Cc1ccc([C@@H](O)c2nccn2Cn2nnc3ccccc32)cc1
",2.52372,0.626463328989,2.8431492815027837
"C[C@H]1OCC[C@@H]1CN1CC[NH2+]CC1
",-0.7096,0.6428650237910001,5.042401973142934
"C[C@H](Nc1ccc(N(C)C)cc1)[C@@H](C)C(=O)[O-]
",0.939,0.837070007006,3.373499088375473
"CC1CCC(NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)CC1
",3.4969,0.799413385497,2.7743739681535486
"O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
",3.4056,0.492536440489,2.1545390182877124
"N#Cc1ccc(NC(=O)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1
",3.65418,0.774584087798,2.2915138908165105
"CC[C@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccc(C)cc1
",4.18412,0.85927342073,3.1458685032849747
"Cc1ccc(C(=O)CCC(=O)N[C@@H](C)C(N)=O)s1
",1.00942,0.765036276603,2.644126189218966
"CN(C)C(=O)c1ccc(N[C@H]2CCc3c(O)cccc32)nc1
",2.5884,0.911326520839,2.7877303983294404
"Cc1ccccc1-n1ncc(C(=O)N(C)c2c(C)noc2C)c1C
",3.3705800000000004,0.7265769814640001,2.4725258109830257
"Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C3=O)CC2)c(C)c1
",3.70276,0.6910261605079999,2.360223597501601
"CCn1nccc1[C@@H]([NH3+])C(OC)OC
",-0.1951,0.691628734684,4.026328191024453
"COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1
",2.55436,0.618788718173,2.188002993575754
"COC(=O)[C@]1(F)CCN(C(=O)c2c(C)cc(C)cc2C)C1
",2.33906,0.787214203768,3.0337939440987807
"CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@@]2(O)CCc3ccccc32)cc1
",2.2809,0.745337081213,2.8084242250494764
"CC(C)OCCS(=O)(=O)N1CCc2ccccc2C1
",1.7995,0.8334274431409999,2.2580483629729944
"Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
",1.85152,0.707615492784,2.1547185576250687
"COc1ccc([C@H](NC(=O)NCc2ccncc2)c2ccccc2)cc1
",3.679,0.6954465044239999,2.3135770947959724
"CC(C)C[C@H](C[NH3+])c1nc2ccc(F)cc2n1C1CC1
",2.8819,0.8893391830940001,3.481122922254852
"Cc1cc(Cl)ccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
",4.35992,0.74693701022,2.0865072637311783
"CCN(CC)[C@@H]1CC[NH+](CCN2C(=O)NC(C)(C)C2=O)C1
",-0.6842,0.6664665741570001,4.6359596897201225
"O=C(COc1ccccc1F)N1CCn2cccc2[C@@H]1c1ccccc1
",3.6378,0.701177965523,2.5815402526907114
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N1CCC(CO)CC1
",2.863,0.8736073384180001,3.3264186700412965
"COc1cccc(C(=O)NCc2cc(-c3ccc(OC)c(OC)c3)on2)c1
",3.2974,0.6770511382690001,1.9968184693305275
"O=C(C1CC1)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
",3.9548,0.302953012873,2.634296524327789
"O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCOCC1
",1.5733,0.8109731577320001,2.254386866828588
"CN(CC[NH+](C)C)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
",-1.3172,0.732402965345,3.1241837290177905
"Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)cc(C)c3)no2)cc1
",4.53376,0.662548983679,2.1744592191933907
"CCN(C(=O)c1ccc(Br)cc1F)c1cccc(C)c1
",4.56332,0.768993614095,1.974579571615214
"COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCCC1)N(Cc1ccccc1Cl)C2=O
",3.5768,0.5169748510600001,3.089646845846016
"CC(=O)Nc1cc(S(=O)(=O)NC[C@@H](C)C[NH+]2CCCC2)ccc1F
",0.3772,0.673703737052,3.8958176930911965
"O=C(C[NH+]1CCC(O)CC1)Nc1ccc(N2CCOCC2)cc1
",-0.4987,0.7274680800810001,3.2467604388750964
"COc1ccc(NC(=O)c2ccc(Br)cc2)cc1
",3.71,0.912217856344,1.3350000413765295
"CCc1cc(C#N)c(NC(=O)[C@H]2CCCN(CC(F)(F)F)C2)s1
",3.3949800000000003,0.891934915705,3.0891373493876984
"CC(C)n1cc([C@@H](C)N[C@@H](Cc2ccccc2)C(F)(F)F)cn1
",4.2882,0.8233067659990001,3.2840549168713884
"COc1ccc(C/C(N)=N/OC(C)=O)cc1OC
",1.0816,0.371639837882,2.165144782349841
"N#Cc1cccc(CNCCc2cnn(-c3ccccc3)c2)c1
",3.07628,0.703387563186,2.0716085512543767
"Cc1cc(C)c([C@@H](C)[NH2+]C2CCC(NS(C)(=O)=O)CC2)c(C)c1
",2.09666,0.866304867253,3.780528203694681
"O=C(NCCc1nnc2n1CCC2)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",2.1871,0.881314727914,3.355237120479688
"C=CCSC1=NC(=O)[C@@H]2C(=N1)N=C1CCCC([O-])=C1[C@H]2c1cccs1
",2.9147,0.761132421833,4.785190281173099
"CCO[C@@H]1C[C@H](NC(=O)C(=O)Nc2cccc([C@@H](C)OC)c2)C12CCC2
",2.7964,0.7602720470909999,4.057906009914044
"CC(C)c1cnc(CSc2nc3ccccc3s2)o1
",4.7,0.6238923833510001,2.435272719748294
"CC(C)[C@H](NC(=O)c1cc2ccncc2cn1)C(=O)N1CCOCC1
",1.243,0.914399741311,2.841346506445946
"CC[C@@](C)([C@H](O)c1ccccc1)[NH+](C)C
",1.0332,0.769337827346,3.993494856108065
"O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C[C@@H]1CCCO1
",4.981,0.385820347751,3.0005556001610447
"C[C@@H](NC(=O)C(=O)Nc1ccc(Cl)nc1)c1ccc(F)cc1Cl
",3.3434,0.642525523152,2.613027459277808
"CS(=O)(=O)N(CC(=O)N/N=C/c1c(F)cccc1Cl)c1ccccc1
",2.3954,0.61436944417,2.2291642796549027
"CC[C@@H](C)C(=O)N(C)CC(C)(C)C[NH3+]
",0.759,0.712889227233,3.9757467335345735
"COC(=O)c1ccc(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1
",2.8507,0.848283403829,2.4627154059971
"COc1cc([C@H](C)NC2CC[NH+](C)CC2)ccc1O
",0.7285,0.7647851854100001,3.8877822031231215
"CCc1nn(C)c(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)C1CC1
",1.0083,0.854037246936,2.953041469314972
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NNC(=O)NCc2ccc(Cl)cc2)C1
",0.419,0.51833916464,3.8094023024881967
"O=C(Nc1ccc(N2CCOCC2)cc1C(=O)[O-])c1ccccc1
",1.139,0.923094288503,2.2030481886054023
"CN(C)c1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1
",1.7945,0.504829204391,2.3157940767897336
"Cc1cc(C)n(CCC(=O)NC2(c3ccc(F)cc3)CCCC2)n1
",3.61484,0.887396598076,2.3988782791031404
"CC[NH2+][C@@H]1[C@@H](N2CCOCC2(C)C)CCCC1(C)C
",1.6278,0.8507864148190001,4.531924526982509
"COc1ccc2nc(NCc3ncccc3C)c(C)cc2c1
",3.86734,0.767572392574,2.184400280263679
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
",3.91546,0.604515215137,2.8613078183792235
"Cc1ccsc1/C=C1\Oc2c3c(cc(C)c2C1=O)OCN(Cc1ccc2c(c1)OCO2)C3
",5.06194,0.50198883829,3.0598912709319155
"O=C(c1ccn(-c2cccc(F)c2)n1)N1CCO[C@H](c2ccc(Br)cc2)C1
",3.9876,0.609604891816,2.7725840623431783
"COc1ccc([C@@H](NC[C@H](O)c2cnn(C)c2)C(C)C)cc1
",2.449,0.8243443832520001,2.992410542157991
"CCN(CC(C)C)c1c(C#N)c(=O)n(C)c(=O)n1C
",0.43798,0.8074366879699999,2.7557443909342503
"COc1ccc(CN2C(=S)N(C)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1
",2.7906,0.7499736587710001,2.6040816214991818
"Cc1ncccc1Oc1ncncc1Br
",2.73482,0.8337831857510001,2.425146356728783
"CCn1nc(C)c(Nc2cc(C)nc3ncnn23)c1C
",2.00956,0.7924698256199999,2.7073795316551728
"O=C(Oc1ccc(-c2ccccc2)cc1)[C@H]1C[C@H]2CC[C@@H]1O2
",3.8265,0.617555211211,3.730096206743824
"C[C@H]1CCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C[C@H]1O
",1.1846,0.872391435926,3.3104030576696952
"COc1cc(OC)c(NC(=O)NCc2ccc(C)cc2N(C)C)cc1F
",3.53902,0.8066890912420001,2.198103595639175
"C[C@H](OC(=O)c1cccnc1Cl)c1ccccc1N(C)C
",3.719,0.619558400942,2.6996992112454263
"CC1CCC(N(C(=O)C[NH+](C)[C@H](C)c2cccnc2)C2CC2)CC1
",2.227,0.8706584281569999,3.9889331865295268
"CSc1ccccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O
",3.34704,0.725860465195,2.4841174172046028
"COC(=O)c1ccc(-c2nc(COc3ccc(C#N)cc3OC)cs2)cc1
",4.05598,0.57814257678,2.104572115684176
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)C2)nc1
",3.3827199999999995,0.706208198133,3.0602170492981555
"O=C(CCN1C(=O)c2ccccc2C1=O)NCCc1cccs1
",2.0931,0.8292876166300001,1.984159353393414
"Cn1cnc(CNC(=O)c2[nH]c3ccccc3c2Br)n1
",1.9889,0.7731537633329999,2.6676493986303047
"CC1=C(Br)[C@@H](C)NN1Cc1nnn[n-]1
",0.1639,0.835690755694,5.5170096921144545
"Cc1nnc(NC(=O)NC[C@@H](C)[NH+]2CCc3sccc3C2)s1
",1.05922,0.7911237740929999,4.415695643941453
"O=C(C[n+]1cccc2ccccc21)c1cccc(Br)c1
",3.7727,0.514098378308,2.2667874134285744
"O=C(c1cccnc1)N1CCCC[C@@H]1Cc1ccccc1
",3.319,0.8484061327920001,2.2805437136840343
"O=C(NCCC(F)(F)F)N1CCC[C@H]2CCC[C@H]21
",2.9129,0.809860869215,3.0993008556037545
"CN(C)Cc1nc(C[NH2+]C(C)(C)C)cc(=O)[nH]1
",-0.3066,0.784163275119,3.8812081203020954
"CN(CC#N)Cc1ccc(SC(=O)N(C)C)cc1
",2.41568,0.618092474664,2.515234892239953
"CN(C(=O)c1cccc(-n2cccc2)c1)c1ccc(S(C)(=O)=O)cc1
",3.1574,0.712976857343,2.15908508233049
"O=C1CCN(c2cccc(Cl)n2)CC1
",1.9043,0.6683100004370001,2.2858617395382907
"Cc1cccc2nc(CN3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)cc(=O)n12
",2.78302,0.650513707619,3.0189975437525254
"Cc1cscc1-c1noc(-c2cc(Cl)cc(Cl)c2N)n1
",4.66252,0.664705305493,2.7426748613255043
"O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1nc2ccc(F)cc2s1
",5.3151,0.47446818956,2.2432981511871346
"Cc1n[nH]cc1C[NH2+]Cc1cc(F)ccc1F
",1.2599200000000002,0.836898289371,3.8078944664559407
"CCn1cc[nH+]c1CNC[C@@H]1C=NN=C1c1ccc(F)cc1
",1.6557,0.873592098651,4.427513928106113
"CC(C)CCNC(=O)[C@@H](C)Oc1ccc(-c2cnc3ccccc3n2)cc1
",4.2264,0.655014850547,2.483926335454681
"CCOC(=O)c1cnn(C2CCN(C(=O)C[C@H]3C=CCC3)CC2)c1N
",2.1618,0.653792064153,3.1597807426322966
"COc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@H]2c2ccc(OC(C)C)cc2)cc1F
",2.6319,0.696991699595,3.104726512401636
"COc1ccc(C(=O)Nc2cccc(Cl)c2OC)nn1
",2.3995,0.937094727011,2.133906454732097
"COCCOc1cccc(NC(=O)N[C@H]2C[C@@H]2C)c1
",2.2417,0.776496713119,2.6392441205964445
"CNc1nc2ncnc(N(C)C)c2[nH]1
",0.4606,0.738049414575,2.9859480413134403
"NC(=O)c1cccc(OCC(=O)N2CCCC[C@@H]2Cn2cccn2)c1
",1.4421,0.8686685929440001,2.702835076326771
"Cc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n(N)c1=O
",2.18362,0.497007360431,2.0672288589409167
"CCNC(=O)[C@H](C)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1
",2.22342,0.8177598599429999,2.5589847842090325
"CCc1c(C)nc2n(c1=O)CN(CCC(C)C)CN2c1ccc(OC)cc1
",3.53752,0.7601610613349999,2.5877124233764817
"Nc1ccc([S@](=O)Cc2ccc([N+](=O)[O-])c(F)c2)cc1
",2.6239,0.53158975742,2.8950756495275805
"Fc1ccc(F)c(C2=NN/C(=N\c3cccc(Cl)c3)SC2)c1
",4.3464,0.847238393458,2.9878464341098336
"C[C@H]1c2ccc(F)cc2C[C@@H](C)N1C(=O)c1cnc(-c2cnn(C)c2)s1
",3.8307,0.667377145667,3.615081890624501
"Cc1cc(C)cc(NC(=O)CCCC[C@H]2[C@H]3NC(=O)N[C@@H]3CS2(=O)=O)c1
",1.6493400000000005,0.520570401458,3.7491414005331483
"C[C@H]1C[C@@H](NCCN(C)S(=O)(=O)c2cccs2)[C@H](C)C[NH+]1C
",0.2698,0.7959335404699999,4.685476440113551
"CCS[C@@H]1CCC[C@@H]1NC(=O)c1ccc(OCC(F)F)nc1
",3.1295,0.823342850494,3.4559716453593907
"COc1cccc(CNC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)c1
",2.3954,0.787024019154,2.41848667637958
"C[C@H]1CCCC[C@@H]1NC(=O)CSc1ncc(C#N)c(N)n1
",1.71748,0.653017995471,3.169520246914937
"CCc1ccc(C2=N[C@@H](c3cccc(F)c3)[NH2+][C@H](c3ccccc3O)C2)cc1
",4.29,0.67332745694,3.704936119573648
"CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O
",3.528,0.7017602050499999,2.1380392876032666
"CCOCC(=O)N1CCC[C@H]1CC(C)=O
",0.993,0.693670480821,2.7366429439446645
"CCc1nn(C)c(C(=O)N2CC[C@@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1C
",2.06592,0.73633778537,3.3536886303392706
"Cc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)C)CSC2
",3.91212,0.883343275041,2.5603266358752808
"C/[NH+]=C(/NCC(=O)Nc1cccc(F)c1)NCc1cccs1
",0.2715,0.483333521149,2.8431980824614818
"Cc1ccc(C(=O)C2=NN(c3ccccc3)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cc1
",3.52032,0.246475657641,3.208697060496396
"CN(C)c1c(Cl)cccc1NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.7808,0.8548188514980001,3.2439922584212013
"C[C@H]1COc2ccccc2N1C(=O)c1cccc(CS(C)(=O)=O)c1
",2.6589,0.854645834119,2.6874915580322245
"Cc1nc2c(s1)[C@H]([NH2+][C@@H](C)c1nc3ccccc3n1C(C)C)CCC2
",4.08412,0.737783608943,4.122097783881657
"OC[C@@H](O)[C@@H](O)[C@H](O)c1nnc2ccccc2n1
",-1.2277,0.566337249454,3.5251680293690932
"CCCCC(=O)N1CSC[C@H]1C(=O)NCCc1c(C)[nH]c2ccccc12
",3.2267200000000003,0.7709023724580001,2.9003385894890488
"COc1cc(OC)c([C@H]2N=C3C=NN(CC4CC4)[C@H]3N2)cc1Cl
",2.4375,0.897999361167,4.190382457023544
"CC[C@@H](NS(=O)(=O)c1cc(F)c(F)c(F)c1)C(=O)OC
",1.3338,0.664931607866,2.72506502015695
"CCOC(=O)[C@@H]1C(=O)N=C(N2CC[NH+](C)CC2)N[C@H]1c1cccc(C)c1
",-0.46848,0.585744153573,4.417487370076554
"O=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCOC[C@@H]1C1CC1
",3.1501,0.8200626356309999,2.8692214267797786
"Cc1c(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)nnn1-c1ccc(Cl)cc1
",2.28282,0.572315794807,2.3628606966093924
"CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)COC)n1
",2.1396,0.851217782249,3.0544813054316533
"O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1c(Cl)cccc1C(F)(F)F
",5.1636,0.422205150735,2.443909365965672
"N#C[C@H]1CN(C(=O)Cc2ccc(Cl)nc2)CCN1Cc1ccccc1
",2.51408,0.790379785298,2.8195562301729247
"Cc1nc(NC(=O)NCc2cc3ccccc3s2)nn1C
",2.65992,0.778025237976,2.4992397742783226
"O=C(NCC(=O)N1CCc2nnc(-c3ccccn3)n2CC1)c1ccco1
",0.7478,0.742561067763,2.458427227660806
"Cc1cc(=O)oc2cc(OCC(=O)NCc3ccc(F)cc3)ccc12
",2.93572,0.718146780124,1.9444388851473897
"COc1ccc(NC(=S)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
",1.386,0.649732337461,3.070267742485795
"CC(C)c1noc(CCC(=O)NC[C@@H](C)N2CCc3ccccc32)n1
",2.693,0.833902456116,2.8957950438240623
"CC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
",4.0769,0.236468477658,3.885801229705317
"COCc1cccc(C(=O)OC[C@H]2CCCOC2)c1
",2.4164,0.766159643718,2.507618867590729
"O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1
",3.3578,0.916716122292,1.7580674423194154
"O=C(Nc1nc2c(s1)C[NH+](Cc1ccc(OCc3ccccc3)cc1)CC2)c1cnccn1
",2.9056,0.441424345952,3.577452436568656
"O[C@H]([C@@H]1CCOC2(CCC2)C1)C12CC3CC(CC(C3)C1)C2
",3.913,0.807438244062,5.326305584722446
"Cn1ccc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)n1
",2.8453,0.428629492408,2.7024130653472347
"Cc1ccc2c(c1)C(=O)C[C@H](c1ccc(O)cc1)O2
",3.40712,0.830864427069,2.515803296495159
"COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1
",1.00892,0.400919117424,3.8235595165605862
"O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(O)c(O)c1
",2.6788,0.376129591468,2.2558953833338347
"C[C@]12C[NH2+]c3cc(I)ccc3N[C@@H]1COC2
",1.3167,0.562081934564,5.08273944342171
"Cc1csc(Nc2cccc([N-]S(=O)(=O)c3ccccc3Br)c2)n1
",5.3517199999999985,0.580410958663,3.13053755512124
"Cn1cc([C@H](O)CN2CC[NH2+]CC2)cn1
",-1.6675,0.666797015103,4.338581449115047
"Cc1nnc(C)n1/N=C/c1cccc(Cl)c1
",2.43054,0.749313046827,2.3428038599637158
"COCCNC(=O)C1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1
",1.051,0.6855811352339999,2.3787259169963377
"CN(CC1CC1)C(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
",3.9788,0.684465892286,4.981200862343929
"Cc1ccc([C@@H](C)NC(=O)N[C@H](CCCO)c2ccccc2)cc1F
",4.00812,0.6854079298190001,2.785949676777493
"CCOC(=O)c1ccc(CNC(=O)c2ccc(NC(C)=O)cc2)o1
",2.3447,0.793218986186,1.8935570290187207
"Cn1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2-n2cccn2)cc1C(N)=O
",2.3572,0.733942149737,3.3869575906916936
"CC(C)NC(=O)C[NH2+][C@H]1CSCCC1(C)C
",0.6061,0.776251744579,4.454807539112054
"Cc1ccc(N2C(=O)N[C@@H]3CCCCC[C@H]3C2=O)cc1Cl
",3.65352,0.837789415544,3.01003602266461
"c1csc(Cc2nnc(SCc3cn4ccccc4n3)n2C2CC2)c1
",4.2053,0.460198645502,2.6077169326423384
"COCCCN(C)C(=O)c1[nH]c2ccc(Br)cc2c1Cl
",3.6923,0.804744213551,2.421347124062766
"Cc1cc(Cn2nc(-c3ccco3)oc2=O)c2ccccc2n1
",3.00122,0.575391218193,2.381258027853283
"CCS(=O)(=O)N1CCN2C(=O)NC[C@H]2C1
",-0.9545,0.701099197132,3.1789127375656774
"Cc1noc(C)c1CNc1cc(C(F)(F)F)ccn1
",3.31734,0.913426534807,2.392363440565939
"CCn1nc(C)c(C(=O)/C=C/c2cc(Cl)c(O)c(OC)c2)c1C
",3.78354,0.647231179378,2.4381042891028666
"COc1ccc([C@H](O)c2ccc(SC)cc2)c(Br)c1
",4.2613,0.809959096008,2.5377743656775493
"COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@H]2c2ccsc2)cc1
",2.7872,0.812498673003,2.944950805271496
"Cc1n[nH]c2ncc(NC(=O)N[C@H](C)c3nc(C4CCCC4)no3)cc12
",3.18962,0.6508438403310001,3.238376868075328
"Cc1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1C
",3.43332,0.6337594786199999,1.8746368740790444
"C#Cc1cc(F)c(NC(=O)N2CCC[C@@H](n3cccn3)C2)c(F)c1
",3.0116,0.8516136710369999,3.2014775038686536
"CC(=O)N1CCc2cc(C(=O)[C@H](C)Nc3cccc4c3CCCC4)ccc21
",4.1577,0.798985979968,2.837882579210927
"Cc1ccc(NC2=[NH+]CC(=O)N2Cc2ccc3c(c2)OCO3)cc1
",0.6146199999999999,0.8846170703299999,2.9745829138801287
"CC(C)(C)OC(=O)CCn1cnc([N+](=O)[O-])c1
",1.5231,0.457086816101,2.5974358126097865
"CC[NH+]1CCN(C(=O)CC2CCN(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)CC1
",1.1238,0.779151406826,4.05759794889242
"CC(C)C[C@H](C)N(C)c1nc(C(C)C)c(C=O)s1
",3.9498,0.707434677551,3.5165001663057094
"Cc1oc(C)c(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1C
",2.15576,0.845173277481,2.327425038761099
"CC[C@H](c1ccccc1)[NH+]1CCN(Cc2ccon2)CC1
",1.5264,0.913323113192,4.070197063559965
"CC(C)[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)N1CCCC1
",3.3499,0.826252859302,3.0936078206107336
"CCCCCC(C)(C)CNC(=O)N1CC[C@@H](C)[C@@H](O)C1
",3.0052,0.7289895669230001,3.2449426609007137
"CO[C@@H](C)C(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1
",4.4059,0.605133403902,2.7567666180610875
"O=S(=O)([N-]c1nncn1-c1ccccc1)c1ccc2c(c1)CCO2
",2.5963,0.7256692709739999,3.128605551242765
"CC[C@@H](CO)[NH2+]Cc1cn(C(C)C)c2ccccc12
",2.0565,0.824605535377,3.857670737230524
"CCNC(=O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
",4.1419,0.7056066843790001,2.1442077824035977
"C[C@@H]1CC[C@@H](CO)CN1C(=O)Nc1cnn(C(C)(C)C)c1
",2.2628,0.880572267226,3.3926187990318635
"CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1)C1CC1
",3.5103,0.743715543092,2.687202982918232
"Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc(-n3ccnn3)cc2)cc1F
",3.10042,0.773545134805,3.82792037839824
"C#CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1O
",2.9306,0.476810072441,2.322065926819988
"CCn1cc(NC(=O)CNC(=O)c2cc(C)nn2CC)cn1
",0.79632,0.838459318749,2.336577329444008
"ClCCc1nc2cccnc2n1CC[C@@H]1CCCO1
",2.7817,0.785654500185,2.900768223235085
"O=C(CSc1nnc(NC2CCCCC2)s1)N1CCN(Cc2ccccc2)CC1
",3.7192,0.655385287449,2.2114348678539617
"CN(Cc1ccsc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
",4.2513,0.627269080931,1.8824796267324932
"COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(C(=O)[O-])cc1
",1.9329,0.643821933607,3.0112339558343035
"Cc1cc(CN(C)C(=O)C(=O)Nc2cccc(-c3nc(C)c(C)o3)c2)no1
",2.85196,0.705510322922,2.5606718079918664
"Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC[C@H](C(C)C)[NH+](C)C
",0.95714,0.5811584138520001,3.554978274668734
"Cc1noc(C)c1C(=O)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1
",4.86434,0.452467508147,3.0617104624713236
"CC[C@H](CO)NC(=O)C(=O)Nc1ccc(-c2csnn2)cc1
",1.0307,0.723734206595,2.850955956642096
"C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)C[C@@H](C)O1
",3.1189,0.755567679904,3.036632583229151
"CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1cnc2nc3c(cc2c1=O)CCCC3
",4.22192,0.67017580776,3.055606266361785
"O=C(NCCNC(=O)c1ccco1)NC[C@@H](O)c1ccc(Cl)cc1
",1.6956,0.5743523978,2.5412765988912778
"CCn1c([C@H](C)N[C@H](CO)c2cc(F)c(F)c(F)c2)nc2ccccc21
",3.8577,0.633323139849,3.17674545753704
"CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(C)c1
",3.42342,0.800017930776,2.3878592025875487
"COC[C@@H](C)[C@@](O)(C(=O)[O-])C(C)C
",-0.5941,0.653118016882,4.163748506543744
"COc1ccc(C(=O)CCC(=O)N2C[C@H](C)OC[C@H]2C)cc1F
",2.4330000000000003,0.780971080986,2.9916724992889705
"CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1F
",4.0226,0.813193822114,2.0134583833956707
"Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
",2.80222,0.7917687779420001,2.347700543509092
"O=C(CCN1CCSC1=O)OCc1cc(=O)n2c(n1)sc1ccccc12
",2.5113,0.623110394104,2.6974934894636604
"C[C@H]1CCC[C@@](C(=O)c2cccnc2)([NH+](C)C)C1
",1.3577,0.827300797634,4.229698086372986
"COc1cccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)c1
",4.5772,0.731159922258,2.2512141112667905
"Cc1c(N[C@@H]2CC[C@@H]([NH3+])C2)cccc1C(=O)[O-]
",-0.06658,0.791306741404,4.12485836824454
"O=C1Cc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2N1
",1.7107,0.8993162307170001,2.2364698429039045
"COc1ccc(C(=O)NC[C@H]2CCCO2)cc1
",1.604,0.869568327718,2.0702192602952376
"N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)NCc1ccccc1
",3.26898,0.660789823095,2.051171744283531
"CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)c1ccc(C#N)cc1
",3.07768,0.903081318801,2.604739591376937
"CC(=O)Oc1cc2oc(=O)cc(C)c2cc1O
",1.73232,0.465172429489,2.2808421671248382
"Nn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccc(Cl)c1
",3.6965,0.495153603844,2.046276371604595
"Cc1ccc(NC(=O)C[C@@H]2SC(N3CCC(C)CC3)=NC2=O)cc1
",3.05352,0.903957264737,2.685264381696708
"CCC(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(-n3ccnc3C)cc2)CC1
",2.50552,0.8990446861270001,2.7120808546197264
"[NH3+]C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccncc1Cl
",1.1125,0.8386384669,4.71452701554202
"C[NH+]1CC[C@@H](Cn2c(=S)[nH]c3cccnc32)C1
",0.62849,0.7802885609899999,4.632531176287562
"C[C@H](OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C(N)=O
",2.2823,0.829041785935,2.7606994858608993
"O=C(CCc1cccnc1)Nc1ccc2c(c1)COC2
",2.6831,0.923295386631,2.1015804629272914
"C[C@@]1(CN[C@@H]2CCS(=O)(=O)c3ccc(F)cc32)CCCO1
",2.2029,0.8718549401350001,3.7713656184925117
"Cc1csc(CNC(=O)[C@H](C)Oc2ccc(C(C)C)c(C)c2)n1
",3.96704,0.8406413096780001,2.6752076790580257
"Cc1ccc(C[NH+]2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1
",2.24002,0.74728697005,3.659179119087473
"O=C(Nc1nc2ccc(Br)cc2s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",4.1275,0.477567009486,2.2663622729659405
"CCOc1ccc2c(c1)[C@@H]1/C(=[S+]/C)SS[C@H]1C(C)(C)N2
",3.9789,0.4863070906270001,4.507401543684597
"CCn1c(C)cn2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12
",2.83282,0.522071144978,2.676713903625963
"CCSC[C@@H](C)N(C)C(=O)NC[C@H](C)N1CCOC[C@@H]1C
",1.8786,0.783502369005,3.9514619080198736
"CCCCN(Cc1ccco1)c1ncnc2oc(C)nc12
",3.3259199999999995,0.679580876355,2.7929906570021568
"Cc1nc2cc(C(=O)N/N=C\c3ccccc3O)ccc2[nH]1
",2.34082,0.5118676716830001,2.244947533010933
"Cn1c2ccc(CC(N)=O)cc2c2cc(CC(N)=O)ccc21
",1.3871,0.769111821028,2.227024744324209
"COCc1cccc(C[NH2+]Cc2cc[nH]c2)c1
",1.4247,0.7834902433409999,3.44080996645594
"Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(C(F)(F)F)nc2n1
",2.96632,0.757848848661,2.6189961982568164
"CN(CCC#N)C(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1
",2.83198,0.8412824992739999,3.2915830551551224
"Cc1ccccc1C(=O)NCC(=O)N[C@H]1CCc2c(Br)cccc21
",3.29102,0.831611811788,2.544035648665032
"CCC[C@H]1CN(C(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)CCO1
",3.0958,0.8444853309829999,3.28636746428602
"COc1ccccc1CNC(=O)Nc1ccc(S(C)(=O)=O)nc1
",1.8154,0.874405581188,2.041882080666141
"C#CCN1CCCC[C@@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C
",3.92252,0.7671297776170001,3.3275393995470286
"COCC1(C)CCN(c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CC1
",3.2683,0.504447351974,3.0630576078251988
"O=C(COc1ccccc1Cl)NN1Cc2ccccc2C1
",2.7658,0.938718967237,2.1331260920589035
"Brc1ccc([C@H]2C[C@H](c3ccc(I)cc3)Nc3ncnn32)cc1
",4.7915,0.512376903595,3.558408927040324
"CC(C)CN1CCO[C@@H](COC(=O)Cc2c(F)cccc2F)C1
",2.4073,0.752487551781,2.8071983727393466
"COc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2)c1F
",2.843,0.936637788264,2.3680540327043818
"FC(F)(F)c1ccc(Oc2ccc(Cl)c3cccnc23)nc1
",5.0943,0.631635564919,2.1959757145068557
"O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccc(F)cc1
",3.6045,0.5265103820979999,2.0999691571042938
"Cc1nonc1CNc1cccc([C@H]2CCC[NH2+]C2)[nH+]1
",0.24502,0.857801688075,5.112960978435959
"C[C@@H]1CN(c2ccc(NC(=O)c3ccc(OC(F)F)cc3)cc2)CCO1
",3.7654,0.853914792753,2.4567807932312515
"COc1ccccc1CCN(C)S(=O)(=O)c1cccc(Cl)c1C#N
",3.08348,0.779659614215,2.2521160207732347
"CC(=O)N[C@H]1CC[NH+](Cc2cc3ccc(F)cc3nc2-c2ccc(C)cc2)C1
",2.64262,0.730725439123,3.915105243505273
"CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC1(C)CCCC1
",2.6563,0.928824894798,2.9072267492186366
"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)CCc1ccc(C#N)cc1
",3.4478800000000005,0.7812584190270001,3.0619636089322952
"CCc1cccc(OCC(=O)N(C)Cc2cccs2)c1
",3.3479,0.800783176584,1.9426842164440696
"O=C(N[C@H](Cc1ccc(F)cc1)c1ccccc1)c1ccc([O-])nn1
",2.4031,0.776168535221,2.8649466147883107
"Cc1ccc(NC(=O)C(F)(F)F)c(C(=O)NCc2cccs2)c1
",3.4873199999999995,0.8737742969939999,2.1332101026441634
"c1cc(N2CCSCC2)ccc1C[NH2+][C@@H]1CCOC1
",1.0921,0.906335928757,3.834690475982336
"Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(N)[n+]3Cc3cccnc3)c(=O)n2c1
",1.7941200000000002,0.312218417389,2.90590369838848
"COc1cc(CN(C)C[C@H](O)CN2CCOCC2)cc(Br)c1O
",1.2882,0.7413664302420001,2.8286858727393462
"CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C)cc2)SC1=S
",2.5049200000000003,0.58313820221,3.1145725142228624
"CC(C)(C)n1cnnc1SCC(=O)NCc1ccc(Cl)s1
",3.1565,0.834539753219,2.7311743896629377
"OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
",-1.6561,0.370086789413,5.019147339178122
"CC[C@H](NC(=O)c1cc(-c2cccc(Cl)c2)on1)C(=O)OC
",2.6764,0.852364801385,2.5971648896445765
"Cc1cc([C@H](O)c2cc(F)ccc2Br)c(F)cc1F
",4.25652,0.83663230055,2.7167302949868635
"O=C(Nc1cccc(Br)c1)N[C@H]1CCOC1
",2.3595,0.8768034736120001,2.4530599074717028
"CC(C)c1cccc(C(C)C)c1NC(=O)N(C)Cc1ccc(N(C)C)cc1
",5.6633,0.698535255881,2.184390450773744
"COc1cc(CNC(=O)Nc2cccc(C)c2Cl)ccn1
",3.37372,0.892495960633,2.078113503091883
"C[C@@H](C#N)Oc1ccc([C@H]2NC(=O)c3cccnc3N2)cc1
",2.22658,0.908399942861,3.3865395999854098
"Cc1ccc([C@@H](C[NH2+]C(C)(C)C)Cc2nccs2)cc1
",3.13972,0.887922727755,3.676523261915192
"Cc1ccc(OCCn2cccn2)c(C[NH2+]C(C)C)n1
",1.13732,0.834646034,3.272191908751761
"Cc1nc(C(=O)Nc2ccccc2S(=O)(=O)C(F)F)ccc1C#N
",2.5103,0.910952112607,2.4250304371261127
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1
",2.1094,0.830305787537,3.795919452354029
"Cc1ccc(OCc2ccc(C(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)o2)cc1
",4.48502,0.557048763967,3.1003346889618597
"CC(C)NS(=O)(=O)[C@@H]1CCN(C(=O)C[C@H](O)c2cccc(F)c2)C1
",1.1779,0.809345730392,3.2860605767971247
"CC1(C)[C@]2(C(=O)N3CCCc4ccccc43)CC[C@@]1(C)C(=O)[C@H]2Br
",4.1247,0.6510120316210001,4.394308235580436
"C[C@@H]1CCOCCN1C(=O)NCCc1ccsc1
",2.111,0.915565875747,2.8254389111124567
"Cc1ccc(-n2c(S[C@H](C)C(=O)N3CCCC3)nc3sc4c(c3c2=O)CCC4)cc1
",4.34732,0.42927012119,2.8119613612604124
"CC[C@H]1C[NH+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2cc(OC)ccc2O1
",2.24912,0.706224098008,4.016562104883969
"CCS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)Oc2ccccc21
",3.5492,0.8092795826639999,2.8076844834599424
"CNC(=O)NC(=O)[C@H](c1ccccc1)N1CC[S@@](=O)C(C)(C)C1
",1.0262,0.875295589655,3.665835136651608
"CCc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1
",3.5302,0.91777147833,2.58179515288999
"NC(=O)CONC(=O)C[C@H]1CCCc2ccccc21
",1.0297,0.7882849190019999,2.8838007323925954
"C[C@@H](C(=O)NC1=C[C@H]2N=CC=C2C=C1)N1Cc2ccccc2C1=O
",1.9802,0.930768506029,3.905498354003196
"C[C@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccc(F)c(F)c1
",3.7636,0.499449900052,2.57842328749679
"COc1ccccc1[C@H]1CN2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@]2(C)[C@H]2[NH+]=c3ccccc3=C12
",-0.6658,0.685860774093,4.61334725227289
"FC(F)(F)CN1CCCN(c2ncnc3[nH]cnc23)CC1
",1.4273,0.918190280187,2.7202036204321693
"CSCC(=O)NNC(=O)[C@@H]1OCC[C@H]1C
",-0.0782,0.688260630342,3.5457426609861127
"Cc1cc(C)c(C[NH2+][C@H](C)c2cn3ncsc3n2)c(C)c1CO
",2.03296,0.7552431485340001,4.361898613123961
"COCCn1nc(C)c(CNC(=O)c2cn(C)nc2C(C)(C)C)c1C
",2.10734,0.871850687622,2.608612659827619
"CC1=NN(c2ccc(Br)c(C)c2C)C(=O)/C1=C\NNC(=O)c1ccccc1[N+](=O)[O-]
",3.51514,0.383558137521,2.718153957691285
"O=C(CC1CCOCC1)OCc1ccc(Cl)c([N+](=O)[O-])c1
",3.1081,0.467839309107,2.2369288877072684
"OCCOc1ccccc1C[NH+]1CCC[C@@H]([NH+]2CCCC2)C1
",-0.7163,0.6780370393690001,5.231424029402146
"COc1ccc(-n2c([S-])nc3cc(C(=O)NCc4ccc(Cl)cc4)ccc3c2=O)cc1
",3.8835,0.356738993279,2.435556151154845
"CCc1ccsc1CNC(=O)N[C@@H](CCO)C(=O)[O-]
",-0.3894,0.658260011885,3.534017694917249
"CC(C)[C@H]([NH2+]C[C@@H](C)C[NH+]1CCCCC1)c1cccnc1
",1.047,0.784009898364,5.21057228081324
"COc1ccccc1COC1CCN(C(=O)NC2CCC(C)CC2)CC1
",3.9645,0.834675941479,2.207286104848276
"COc1ccc(-c2nc3ccccc3[nH]2)c(OC)c1
",3.2471,0.76754568143,1.7928439085594814
"O=C(COc1ccccc1)NC[C@H]1OCCc2ccccc21
",2.4956,0.921138671876,2.4298202742599635
"CS[C@@H]1CCC[C@@H]1Nc1ccc(C(=O)N2CCc3ccccc32)cn1
",3.9805,0.871493530385,3.2580260820160913
"COC(=O)[C@H](C)S(=O)(=O)Cc1nnc(-c2ccccc2F)o1
",1.352,0.772136632782,2.8824671973368865
"CN(C)c1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(CCO)C3)C2)cc1
",1.5897,0.894629095018,3.347326253009439
"O=C(N[C@H]1C[C@H]1c1cccc(Cl)c1)c1cccnc1Oc1cccnc1
",4.2082,0.706095767073,2.9684844251483757
"CC1=NN(c2ccc(C(=O)N3CCC(OCc4ccccc4)CC3)cc2)CC1
",4.0939999999999985,0.7587325045669999,2.319404730403752
"CC[NH2+][C@H]1CCC[C@@H]1CCS(=O)(=O)c1ccc(C)cc1
",1.91082,0.876843959041,3.8753172030252565
"CCOc1ccc(-c2ccc(C=O)n2C)cc1
",2.9033,0.748436510969,2.242661774148248
"COC1CC[NH+](CC/[NH+]=C(/N)N2CCOCC2)CC1
",-3.5924,0.369329038739,4.679628523944096
"CC(C)N(CCCCl)c1nc[nH+]c2c1CCCCC2
",3.0083,0.607378253297,3.8251181742937486
"COC[C@@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1
",2.6016,0.713988297354,3.5698793070960004
"COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N[C@H]3CCSC3=O)n2)cc1
",1.6282,0.864028989259,3.1540523858826663
"O=[N+]([O-])c1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
",3.7998,0.620401406745,2.3160876394927
"Cn1c(Cn2ccnc2)nnc1C1CC[NH+](Cc2cccc(F)c2)CC1
",1.1615,0.756738656629,3.631144671649897
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1c(C(=O)c2ccco2)oc2ccccc12
",3.4915,0.386621911526,2.351892640508188
"[NH3+][C@@H](CC(=O)[O-])Cc1ccc(F)cc1
",-0.8813,0.713278439264,3.682903494668176
"CC1CCC(NC(=O)C[NH2+]C2(C(N)=O)CCCC2)CC1
",0.0428,0.683191705244,3.486977333852976
"O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(Cl)c(C(F)(F)F)c1
",4.5346,0.590360175063,2.294430212850166
"OC[C@H]1CCCCC[C@H]1[NH2+]Cc1nc2c(s1)CCC2
",1.6364,0.831368066584,4.280733043466029
"CC(C)CCNC(=O)C(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1
",3.1921,0.740755194711,2.124327807991868
"C[NH+](C)CCC1CC[NH+](CC[NH+]2CCCCC2)CC1
",-2.1153,0.518985021728,6.039328384083957
"Cc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2)cc1C
",1.91924,0.929653052057,2.034140690496333
"COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1C
",1.23592,0.641059500788,3.700908384307553
"COCCN(C(=O)c1csc(-c2ccc(Cl)cc2)n1)C1CCCC1
",4.4947,0.72467576456,2.2195511986388468
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCCCC1CCCC1
",2.1738,0.8110074580419999,3.6050298139697383
"C[NH+](C1CCC(C)(C)CC1)[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",1.1687,0.7992063441130001,4.924464874293092
"CCSCc1cccc(NC(=O)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c1
",1.06,0.6816035637710001,3.90255385243079
"N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](CCc2ccccc2)CC1
",1.41408,0.668116784001,3.2821493130997204
"COCC[NH2+]C[C@H]1CCO[C@H]1c1cccc(C2CC2)c1
",1.8514,0.776535952095,4.133605437204869
"Clc1ccc(-c2cn3c(n2)SCC3)cc1Cl
",3.9626,0.753934282783,2.5181013181576968
"CC(C)Oc1ccc(F)cc1NC(=O)CN1CCCOC1=O
",2.3937,0.906879946727,2.209692083542368
"CCOc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12
",5.4878,0.306718132132,2.1660783151863825
"CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S
",2.959,0.525271269462,3.2388758109261584
"CCC(CC)NC(=O)Nc1ccccc1CN1C[C@H](C)O[C@H](C)C1
",3.6059,0.814934790032,2.9502091911219512
"C[C@H](O)c1cccc(-n2cnnn2)c1
",0.7156,0.770344325666,2.6609367335345735
"CCc1nn(C)cc1C(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1
",0.6559,0.907244772862,4.281309944589632
"CC(=O)Nc1ccc(F)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
",4.0445,0.799551387903,2.3226516039564498
"C[C@H]1C[C@H](Nc2ccccc2SCC(F)(F)F)CS1
",4.6469,0.777407758922,3.6574902744425977
"COc1ccc(C)cc1C[NH+]1[C@H]2CC[C@@H]1CC(O)(c1ccccc1F)C2
",2.74022,0.878749224055,5.127178717179012
"CC[C@@](C)([C@H]([NH3+])c1ccc(F)cc1)N1CCOCC1
",1.6096,0.907928557724,3.716832799841727
"NC(=O)C1CC[NH+]([C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
",-1.177,0.693921172455,3.9687545978050576
"CN1CCO[C@H](COC(=O)c2cc(F)ccc2N)C1
",0.8953,0.6613052787879999,2.7689006356340062
"Cc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@H](C)C3)CC1)O2
",2.51552,0.7855995418539999,4.166647399119094
"Cc1occc1C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C
",2.84042,0.804014859253,2.6231208622799467
"COC(=O)[C@]1([NH3+])CCC[C@@H](Oc2ccccc2C)C1
",1.47012,0.8491934003939999,3.6486966605093616
"CC[C@H]1CCCCN1C(=O)COc1ccc(C=O)cc1Cl
",3.3224,0.7698046490710001,2.5742768086918146
"Cc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(Br)o1
",4.130719999999998,0.7475673468359999,2.105466005181647
"C[C@H](O)CNc1nc2ccccc2n1C
",1.366,0.803805536575,2.5681317941188797
"Cc1cccc(C[NH+](C)CC2([NH3+])CC2)n1
",-0.82078,0.696619356015,4.821978403606955
"Cc1n[nH]c(-c2ccc(C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)cc2)n1
",2.51932,0.862184948312,2.9331434942958414
"COC(=O)CCNC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",1.81296,0.510568588842,2.3566422218307714
"C[C@H](NCc1ccc(N2CCC(O)CC2)c(F)c1)c1nccs1
",3.0941,0.870489400793,2.8144855012358487
"O=C(c1c(F)c(F)cc(F)c1F)N1CCO[C@H](COCc2cccc(C(F)(F)F)c2)C1
",4.3196,0.481488343884,3.0561417971461915
"Cc1ccc(OCCNC(=O)Cc2ccc[nH]2)cc1
",2.06082,0.782707339676,2.072848384083958
"CCN(CC(F)(F)F)S(=O)(=O)c1ccc(C[NH2+]C)cc1F
",1.0918,0.805138938141,3.2948701938587415
"COc1cccc(C[NH+]2CCN(C[C@@H](C)O)[C@@H](C)C2)c1
",0.165,0.8271206816590001,4.435064519647737
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
",3.4236,0.420381333108,2.6539402013808377
"COc1cccc(-c2cc(NCc3nc(C)cs3)n(C)[nH+]2)c1
",2.89182,0.7810898983600001,3.2821563242197245
"COc1ccccc1NC(=O)[C@H](C)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
",1.8224,0.890325935423,2.8494466756742227
"Cc1cc(C)cc(CS(=O)(=O)CCC[NH3+])c1
",0.85024,0.844855859717,2.9681624288367043
"Cc1ccc(CNC(=O)NCCc2nc(C(F)(F)F)cs2)cc1F
",3.65132,0.777861132759,2.354206230563445
"CCOc1ccccc1[C@H]1CC(=O)NC(=O)[C@@H]1CC
",2.2416,0.84766009183,3.066878663412121
"CC(=O)Nc1c(C)cc(NC(=O)c2cc(=O)[nH]c3cc(F)ccc23)cc1C
",3.49474,0.6468873562399999,2.224880223792283
"O=C1CCc2ccc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc2N1
",2.7949,0.867810919867,2.419144979453124
"O=C1c2ccccc2SC[C@@H]1Br
",2.7385,0.64816039085,3.1285573020104533
"Cc1ocnc1CNC(=O)NCc1ccc(Cn2ccccc2=O)cc1
",2.1924200000000003,0.713750172964,2.487257181771355
"C[NH+](Cc1ccccc1)CC1CCN(C(=O)Cc2ccc[nH]2)CC1
",1.5107,0.8379291183930001,3.6542332375467392
"CCOCCC(=O)N1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-]
",0.7127,0.7085272175990001,3.72050655261477
"COc1ncccc1CNC(=O)Cn1ccc(=O)n(C)c1=O
",-0.733,0.8204722011839999,2.351671906997602
"Cc1cc(C)c(CNC(=O)c2ccccc2[N+](=O)[O-])c(=O)[nH]1
",1.82994,0.667961736994,2.1698818187252176
"C[C@H](Cc1ccccc1F)C(=O)NCc1ccc([S@@](C)=O)cc1
",3.0581,0.872733764922,2.903949250662597
"COc1ccccc1[C@@H](C)NC(=O)CN1CCn2c(nn(C)c2=O)C1
",0.2834,0.8618392008750001,2.9425479334696263
"C[C@H](CNC(=O)c1cccc(F)c1Cl)c1cccs1
",4.0741,0.87174688763,2.670080896882192
"CC(C)[C@@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)CCC2
",1.2469,0.738841899651,2.6626822351181065
"CC1(C)C(CNS(=O)(=O)c2cnn(CC[NH3+])c2)C1(C)C
",0.0855,0.8006814378749999,3.500429404858893
"C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N(C)CCC(F)(F)F
",4.8848,0.667379319494,2.8967617962466328
"N#CCCSc1nnc(-c2ccccc2F)n1Cc1ccccc1
",4.13828,0.481434761333,2.11627170508892
"CCc1nn(C)cc1C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1
",1.1876,0.865727518558,2.850966490836127
"ON(/C(=N\c1ccccc1)c1ccccc1Cl)c1ccccc1
",5.3141,0.388664823392,2.25391681086132
"C[C@H](O)[C@H](C)Oc1ccc(Br)cc1C(=O)[O-]
",0.9607,0.908622038671,3.525525157707425
"COc1ccc(C(=O)N2CCN(Cc3ncoc3C(C)C)CC2)cc1
",2.7646,0.830702084949,2.3516074658624504
"NC(=O)c1oc2ccccc2c1NC(=O)CCc1ccc(F)cc1
",3.2421,0.742494647776,1.9880038447140012
"CCOC(=O)[C@]1(CC)CC[C@@H](CC)C1=O
",2.335,0.530994561161,3.6246990868772944
"COc1ncccc1[N-]S(=O)(=O)c1cnn(-c2ccccc2)c1
",2.67,0.715000574521,3.126609703043764
"C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)O[C@H](c2cccc(O)c2)O1
",2.6122,0.9004749167209999,3.3341979734807907
"COc1ccc(F)cc1NC(=O)C(=O)N1CCC[C@@H](Cc2noc(C)n2)C1
",1.94552,0.8239984719329999,2.923092595510417
"CCNC(=O)c1ccc(N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)nc1
",3.4268,0.85317411012,3.075571932598514
"CCc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
",3.6061,0.468379472825,1.910032507079652
"N#CCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)C1CCCC1
",2.06288,0.635220157029,2.9726528017324885
"CC(C)[C@H](C)N(C(=O)N[C@@H](C)c1nc(C(C)(C)C)no1)C1CC1
",3.6466,0.874319980837,3.56424304873952
"Nc1cc(C(=O)[O-])c[nH+]c1N
",-1.9714,0.517822353069,4.823114394652666
"C[NH+](C)[C@H](CNC(=O)c1ccc([N+](=O)[O-])o1)C1CCCCC1
",1.011,0.614464881273,3.760371194814816
"Cc1cccc(OCC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)c1
",3.94916,0.648188526521,2.2185100446626613
"O=C(Nc1ccc(F)c(F)c1F)Nc1cccc2ccccc12
",4.9011,0.620697224755,1.8690261635063783
"COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3)cc2c1
",5.4244,0.401056033101,2.1188318092855685
"Cc1cc(F)cc(S(=O)(=O)N[C@H](C)c2ccc(C#N)cc2)c1
",3.0453,0.9309787217,2.5825133511830387
"COc1ccc(C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)s1
",-0.000699999999998,0.759294289985,5.138269629376106
"COc1cccc2c1OC[C@@H](C(=O)NCc1nnc3n1CCCC3)C2
",1.4905,0.919606787081,2.948709417738783
"COc1ccccc1N1CCN([C@@H]2CCC[NH+](C3CCCCCC3)C2)CC1
",2.5873,0.818577470968,3.884495199142169
"COc1cccc(/N=C(\Nc2cc(F)ccc2C)n2sc(C)cc2=N)c1
",4.44151,0.505972141519,2.9139078877776767
"CC[C@](NC(=O)c1cccc(CS(C)(=O)=O)c1)(C(=O)[O-])c1ccccc1
",1.0164,0.7900370780399999,3.0450909569160647
"Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(Br)cc1F
",4.2703,0.471501227401,2.63721780107292
"CNc1cc[nH+]c(CSc2n[nH]c(=O)n2C)c1
",0.2565,0.783448270608,3.938013697225172
"Cc1csc(CNC(=O)c2sc3cccc(F)c3c2N)n1
",3.31752,0.763557554511,2.457706984187059
"COC(=O)c1occc1CSc1nc2ccc(Br)cc2c(=O)n1CC(C)C
",4.4869,0.298932643882,2.5066773464534062
"C[C@H](C(=O)Nc1ccn(CCc2ccncc2)n1)[NH+]1CCCCCC1
",1.3067,0.8412308143330001,3.873040713839941
"O=C(Nc1ccccc1N1CCCC1=O)c1cn(Cc2ccccc2)nc1-c1cccnc1
",4.3725,0.46516919124,2.2915506409571997
"CC[C@@H](C)NC(=O)c1cccc(CNC(=O)N2CCCC[C@@H]2C)c1
",3.2989,0.854380271274,2.698959363337794
"CCCc1nc(N(C)Cc2cnc(NC)nc2)c2cnn(C)c2n1
",1.7839,0.744153859727,2.820729862813547
"CC(C)Oc1ccc(CNC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1
",4.6546,0.7763421734460001,2.558127576634373
"O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1cccc(F)c1
",4.9845,0.514954794286,2.0678606403474653
"COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1
",5.3927,0.367880730453,2.1391336034000865
"COc1cc2ncn(Cc3cnn(-c4ccccc4OC)c3)c(=O)c2cc1OC
",2.6563,0.500041985404,2.2879629752747004
"COc1ccc(C(=O)N[C@H](C)c2nncn2C)cc1OC1CC[NH+](C(C)C)CC1
",1.1492,0.7352676294320001,3.799371411244003
"CSc1ccccc1N[C@H]1CC[NH2+]C1
",1.1561,0.740567821434,4.01652737143326
"Cc1ncccc1NC(=O)C(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1
",2.85612,0.8366880863699999,2.9258729734807893
"C[C@@H](Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)N1CCCC1
",3.6806,0.778528033996,2.5281059897026057
"COc1c2c(cc3c1[C@@H](c1c([O-])n(Cc4ccccc4)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
",-0.444,0.594516321504,4.323302414611327
"O=C(NC1CCCCCC1)c1ccc(C[S@@](=O)c2ccc(Br)cc2)o1
",4.8025,0.670910503084,2.8581023840190785
"CCC(CC)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N(C)Cc2nccs2)[C@@H]3C1=O
",2.3197,0.672601526076,5.299129682947838
"CNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)o1
",2.4591,0.747353974198,2.196479401142801
"Cc1ccc(C)c2nc3sc(C(=O)N4CCC(C)CC4)c(N)c3cc12
",4.52064,0.6689035580089999,2.4437521152975212
"C[C@H]1CN(c2nc(Cl)ncc2Cl)C[C@H](C)S1
",3.1136,0.728519562132,3.693856925939194
"COC(=O)c1ccc(CNC(=O)COc2ccc(C)c(C)c2)cc1
",2.78524,0.823767630226,1.6944452035307762
"C[C@H](O)[C@H](C)[NH2+]C(C)(C)CC(C)(C)C
",1.5339,0.719273404423,4.515125399919364
"O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)nc1[O-])N1CCCCC1
",1.2098,0.790140883827,2.892723235450484
"Cn1cc(C(N)=O)cc1C(=O)N[C@H]1CCc2ccccc21
",1.5413,0.90439529792,2.685487238939533
"O=C(N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O)c1ccc2ccccc2n1
",2.9712,0.8909751726649999,3.1343413806139626
"Cc1cc(Br)ccc1NC(=O)CN1CC[NH+](CCCO)CC1
",0.27892,0.6894340740420001,3.3481409750527615
"COc1ccc(N(C)c2ccc(S(N)(=O)=O)c(N)c2)cc1
",1.6927,0.844236370721,2.206258195330955
"Cc1nn(C)cc1[C@H](C)NC(=O)N1CC[C@@](O)(C(F)(F)F)C1
",1.49822,0.8757932643940001,3.605126526851648
"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1
",1.8045,0.8040137662119999,2.918792666864073
"CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1
",4.6006,0.752105784259,2.4254236381519867
"CC(C)([NH3+])c1cc(Cl)ccc1Cl
",2.4704,0.728347747931,2.8259435465195004
"CCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CCC(C)(C)C
",2.031,0.906231983407,3.5038276630114464
"CC[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)n1nnc2ccccc21
",3.005,0.77416798099,4.621651599375756
"C[C@@](O)(CN/C=C1/C=c2ccccc2=[NH+]C1=O)c1ccsc1
",-0.8498,0.67504138545,4.390435219314907
"COc1ccccc1OCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
",3.6859,0.616027728027,2.065241732696851
"OC[C@H](Nc1nccc(Oc2ccc(F)cc2)n1)c1ccccc1
",3.5535,0.707933576725,2.557024446337948
"CC[C@@](C)([NH2+]C[C@@H]1CN(C(C)C)CCO1)C(=O)[O-]
",-1.4224,0.671413180072,4.673325624834526
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1cccc(OCC(F)F)n1
",2.2137,0.770262017856,3.4295628988912457
"NC(=O)c1ccc(N2CCN(Cc3ccc(N4CCOCC4)c(F)c3)CC2)cc1
",2.0834,0.839273502119,2.0810868995432017
"CC(C)O[S@@](=O)c1cccc2ccccc12
",3.2874,0.800362064332,2.9292392385753825
"CCc1nnc(/N=C(\[O-])[C@H](C)[NH+]2CCc3ccccc3C2)s1
",0.5205,0.673660581581,4.721084654930465
"COc1ccc(N2CCN(c3ncnc(Nc4cc(C)cc(C)c4)c3[N+](=O)[O-])CC2)cc1
",4.08044,0.440915572473,2.329379662936935
"Cc1nc2cc(-c3ccc(Br)cc3)nn2c(C)c1Cl
",4.4290400000000005,0.629620009688,2.252792049475172
"CN1C(=O)[C@H](C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)[C@@H](O)c2ccccc21
",3.8373,0.566529285167,3.1719505088412014
"CCC[NH2+][C@H]1[C@@H](CN2CC[NH+](CC)[C@H](C)C2)CCC1(C)C
",0.3735,0.743531290268,5.893747180812546
"CCOC(=O)[C@H]1CCCN([C@@H](C)CS(=O)(=O)c2ccc(C)cc2)C1
",2.4323200000000003,0.7350353596979999,2.9093741217137463
"CSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1
",2.9621,0.654138714455,2.9805447429148444
"CCNC(=S)NNC(=S)Nc1ccc(C)cc1C
",1.98884,0.494128233839,2.1193196646104404
"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(C3CCCCCC3)C2)C1
",4.3145,0.681307782059,3.234353006804392
"Cc1cccc(CC(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1
",3.03982,0.799241157938,2.0879173953514574
"Cc1cc(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)no1
",2.5996200000000003,0.773578739556,2.4979670874467743
"C[C@@H](C(=O)Oc1cccc(F)c1F)S(C)(=O)=O
",1.3033,0.616543490131,2.834339233179495
"Cn1c(COC(=O)c2cccc3c2OCCO3)nnc1-c1ccccc1
",2.6103,0.670810410523,2.2936317161843096
"CN(Cc1ccccc1)C[C@H](O)C[NH+]1CCCN(c2nccs2)CC1
",0.731,0.776280464822,4.102717335967618
"CNc1cc(-c2ccc3cccc(OC)c3n2)c2cc[nH]c2n1
",3.8284,0.584855919573,2.463446317175901
"O=C(COc1ccccc1C(F)(F)F)N1CCNC1=O
",1.636,0.92728173388,2.2200920191676623
"COC[C@H]1CN(C(=O)NCCC(C)C)CCO1
",1.0893,0.797765495133,2.763775872072518
"CCc1ccccc1O[C@H]1CCC[C@@]([NH2+]C)(C(=O)[O-])C1
",0.2523,0.859123149651,4.193219950278002
"Cc1ccc(N2C[C@@H](C(=O)N3CCCC[C@H]3CC(N)=O)CCC2=O)cc1C
",2.30294,0.882794547481,3.041437852988323
"Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC[C@H]3CN3C[C@H](C)O[C@H](C)C3)c12
",3.91202,0.599421947887,3.471252165171109
"O=C([O-])c1cc(Sc2ccc([N+](=O)[O-])cc2)cs1
",2.171,0.634809062231,2.969236656761145
"CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCc2ccccc21
",2.7204,0.8709278857960001,2.691190724407704
"FC(F)(F)CCc1noc(COC2CC[NH2+]CC2)n1
",0.8069,0.880501114719,3.86838227685785
"CN1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1
",2.8328,0.371622699274,2.809578917058351
"CC(C)n1c[nH+]cc1[C@@H](O)c1cccs1
",2.0263,0.853403065045,4.3251131128001985
"CN(C(=O)c1ccc2c(c1)OCO2)C1CC[NH2+]CC1
",0.2131,0.8503904603829999,3.295463768699342
"CCc1ncc(C[NH2+]C[C@@H]2CN(C)CCO2)s1
",0.0995,0.834113247975,4.283501520891783
"O=Nc1c(OC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[nH]c2ccccc12
",2.2235,0.487050482949,4.1521367506625975
"CN(C[C@@H](O)C1CC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
",2.0279,0.7000156237209999,3.0130044255041994
"COc1ccccc1[C@H]1CN(c2nc(CO)cs2)[C@@H]2C3CC[NH+](CC3)[C@H]12
",1.2935,0.8590529033700002,5.344077409092357
"CC(C)(C)c1csc(C[C@H](C(=O)[O-])c2ccccc2Cl)n1
",3.1702,0.856075115169,3.345160456533714
"COCCNC(=O)CCc1cccc([C@H]2CCC[NH+]2C)n1
",0.1264,0.720835629416,4.14859305004401
"COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C)n1)[C@H](c1cccs1)N(C)C2=O
",4.017919999999998,0.628882776575,3.2856901623919565
"CSc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1
",3.5981,0.623236790886,2.1851463046523225
"CCC(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1
",4.3364,0.495702867113,2.239992819284525
"O=C(NCCCc1nc2c(s1)CCCC2)N(CCO)C1CC1
",2.1208,0.7584036674060001,2.6143848956482945
"COc1cc(/N=C/Cc2nnnn2-c2ccc(Cl)cc2)c(Cl)cc1C(=O)[O-]
",2.2862,0.58407670418,3.0373237351173747
"CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)C1CCC1
",3.1175,0.7724004726,4.191109845598806
"CCC1CCC(O)(CNC(=O)CN2CCC([NH3+])CC2)CC1
",0.1402,0.692899561532,3.1234582227789756
"COc1ccc2c(c1)[C@@]1(O)C(=O)c3ccccc3[C@]1(O)O2
",1.3168,0.8348765692669999,3.3548263746854694
"Cc1cc(Cl)ccc1NC(=O)c1c(C)sc2ncnc(N3CCC[C@@H](C)C3)c12
",5.45014,0.59996452898,2.890212660372674
"CC1CC[NH+]([C@H](C)CNS(=O)(=O)c2c[nH]c(C(C)C)n2)CC1
",0.5147,0.7257897971349999,4.7344895050291935
"CN(CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)c1ccco1
",4.7808,0.468257260394,2.2085355711997288
"CS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)CNC(=O)c2cccs2)C1
",0.9499,0.843864360915,3.1175956619562264
"COCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
",1.3107,0.873228939104,2.160931425991913
"C[C@H](CO)[C@@H](C)NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",1.3862,0.7649077791969999,3.551306401450038
"CCOC(=O)c1cccc(NC(=O)c2cc(-c3cccnc3)n(-c3ccccc3)n2)c1
",4.3633,0.455556470319,2.118608318987011
"NC(=O)[C@H]1COCCN1Cc1c(F)cccc1Br
",1.2743,0.924060086901,2.928631419988198
"C[C@@H](C#N)CNS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl
",1.21248,0.890009870202,3.2466957893877204
"CCSC1=C(C#N)[C@@H](CC(C)C)C2=C([O-])CCCC2=N1
",3.38988,0.781070095764,4.2286591460310765
"O=C(CSCC(F)(F)F)N1CCC[C@H](c2nc3ccccc3o2)C1
",3.8293,0.8074417800120001,2.9736553319229517
"Cc1ccccc1C(=O)N1CCC(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1
",2.62462,0.625027411681,2.592374305704308
"Cc1sc2ncnc(N3CCC(OC[C@@H]4CCCO4)CC3)c2c1C
",3.47254,0.8289311634000001,3.009301149634652
"O=c1c(O)c(/C=C\c2ccccc2)oc2ccccc12
",3.669,0.747220737472,2.21764550361425
"C[C@@H](NC(=O)Nc1cnn(C(C)(C)C)c1)c1ccccc1-n1cccn1
",3.7065,0.730397048734,3.0130689144399216
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc(OC(F)F)c2)C1
",2.9214,0.828862405476,2.881843000662599
"COC(=O)c1ccc(CO/N=C(/N)c2ccc(C#N)cn2)cc1F
",1.7160799999999998,0.390089673377,2.521230048536518
"COC(=O)Cn1cnc2c(sc3ncccc32)c1=O
",1.1792,0.664620239115,2.38883099480657
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)[C@@H]1CC(=O)N(C)C1
",2.2077,0.857837174478,2.9811329690723505
"Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1cccnc1
",2.3718,0.8055079248270001,2.126722321768323
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)Nc1ccccn1
",0.2703,0.745827508951,4.26104592558391
"Cc1ncccc1C(=O)N[C@@]1(C(=O)[O-])CCC[C@@H](C)C1
",0.81862,0.899202784536,3.5044352949333484
"COc1ccc(C[NH+]2CC[C@@H](NC(=O)c3cccnc3)[C@H](O)C2)cc1Cl
",0.6917,0.7300551161769999,4.123472637539384
"CCC[C@H]([NH2+]Cc1nc(C(C)(C)C)cs1)C(=O)[O-]
",0.4226,0.8317343540309999,4.476725227680504
"C[C@H]([NH3+])Cc1ccc(O[C@H]2CCOC3(CCC3)C2)cc1
",2.34,0.918254427747,4.136678255436806
"C[NH2+][C@@H](Cc1ccc(Cl)cc1)C(OC)OC
",1.0632,0.7702896667199999,3.623344902911048
"COC(=O)c1cccc(N[C@H]2CC[NH+](Cc3ccc(C(F)(F)F)cc3)C2)n1
",2.1563,0.783646094209,4.034053974445813
"CCn1c(SCc2cc(=O)n3cccc(C)c3n2)nnc1N1CCOCC1
",1.74322,0.622939676408,2.5944561393528147
"CCN(CC)C(=O)c1ccc(OCc2ccccc2)nc1
",3.1426,0.80698326948,1.8499543896629367
"Cc1cnc(NC(=O)CSCc2nc3sc(C(C)C)cc3c(=O)[nH]2)s1
",3.74482,0.645558995215,2.822029038374444
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccccc2Oc2cccc(F)c2)C1
",1.7383,0.690992489508,3.6354005575266934
"CCCOc1ncnc(N[C@H](C)c2ccccc2F)c1N
",3.1598,0.8426473014229999,2.7388629886135885
"O=C([C@@H]1CCCN(C(=O)[C@@H]2CS[C@@H]3c4ccccc4C(=O)N23)C1)N1CCN(c2cccc[nH+]2)CC1
",1.6579,0.65680544111,4.212619752139358
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)CC2=O)cc1
",2.84502,0.762959701186,2.6481132122548345
"O=C(c1cnc(Oc2ccccc2)cn1)N1CCCc2cccc(Cl)c21
",4.5153,0.654650681607,2.34737118986852
"OC1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2)CC1
",0.9354,0.8514035610430001,3.4548808381150096
"CC(C)NC(=O)Cc1ccc(NC(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc1
",4.4338,0.713622847911,3.56996522771256
"Cc1ccccc1[C@H](CC(=O)N1c2ccccc2C[C@@H]1C)NC(N)=O
",3.07232,0.888706053725,2.925768138315956
"C=CCN(CC(=O)[O-])c1nc2ccccc2s1
",1.0386,0.750880657352,2.8870531203020957
"O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cccc(C(F)(F)F)c1
",3.8705,0.667134070377,2.546230263526612
"CCC1CCC([C@@H]2CCc3ccccc3[C@H]2O)CC1
",4.4988,0.791737200132,2.974370680828665
"O=C(Nc1ccccc1)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1
",2.5668,0.512523680354,3.7278675183026153
"COC(=O)[C@@H]1C[NH+](Cc2ccc(F)cc2C)C[C@@H]1C
",0.95792,0.8381404091779999,4.464526091280393
"O=C1[C@@H]2CCCCN2C(=O)CCN1CCc1ccco1
",1.4355,0.847600496788,2.8615713862046945
"N#Cc1ccc(N(C(=O)COc2cc(F)ccc2F)C2CC2)cc1
",3.41088,0.827969104703,2.2575207488809483
"CS(=O)(=O)c1ccc(CCNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)cc1
",3.4967,0.791310005186,3.142429281966812
"COCCNC(=O)N1CCC(C[NH+](C)Cc2ccccc2)CC1
",0.7693,0.7412756442199999,3.420282004732353
"C[C@]1(CNc2ncc(N)cn2)CCCO1
",1.0398,0.7867129271529999,3.4635238462527926
"C[C@]1(NC(=O)c2cccc(NC(=O)c3cccs3)c2)CCS(=O)(=O)C1
",2.3074,0.855190494268,2.8064006807223763
"CCc1ccc(NC(=O)NCc2ccc(OC)c(F)c2)cc1
",3.7184,0.859166810277,1.6826541264175263
"[NH3+][C@@H](c1ccccc1)[P@](=O)(O)CCc1ccccc1
",2.4402,0.8235068172579999,3.2735655526235368
"N#CCCNC(=O)[C@H]1C[C@H](O)C[NH2+]1
",-2.2871200000000003,0.457249870766,4.8760961026975895
"CCS(=O)(=O)c1ccccc1C(=O)NC(C)C
",1.6184,0.896534865803,1.8797496587636324
"Cc1cc(C)n(-c2ccc(CN3CCN(C(=O)N4CCCCC4)CC3)cc2)n1
",3.21264,0.807570974252,2.1508143822694983
"CC(C)n1nccc1NC(=O)CN1CCO[C@H](Cn2cncn2)C1
",0.395,0.840520099684,3.1212883832705813
"CC(C)[C@@H](C)CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
",2.2434,0.839124868208,2.518400913430842
"CCOC(=O)C1CCN(c2nc(=O)c3c([nH]2)NC([O-])=C(C#N)[C@@H]3c2sccc2C)CC1
",1.5722,0.6906369328249999,3.7341680477313055
"CC1CC[NH+](CCCn2c([O-])c3sc4ccc([N+](=O)[O-])cc4c3nc2=S)CC1
",2.66719,0.3894315001300001,4.2341033577103735
"O=C(CSc1nnc2ccc(-c3cccnc3)nn12)NC1CCCCC1
",2.7273,0.693729118266,2.355650868085041
"CN(CC(=O)N1CCc2cc([N+](=O)[O-])ccc21)Cc1ncnn1C
",0.7444,0.602479750396,2.5835398074343345
"COc1nn(C)cc1C(=O)Nc1ccccc1N1CCNC(=O)C1
",0.6172,0.874172689201,2.3953637994651316
"CC(C)[C@H]([NH3+])C(=O)N(CC(=O)c1cccs1)C(C)C
",1.4343,0.8109645247149999,3.5440689375207985
"CCc1ccc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1
",3.77502,0.697213395352,2.89950922179926
"Cc1ccc(S(=O)(=O)CC(=O)NCCN2CCN(c3nc4ccccc4s3)CC2)cc1
",2.31682,0.586017868136,2.25654242443213
"NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc(F)cc3)C(=O)N12
",1.7092,0.7180885983499999,3.120412718577698
"O=C(COC(=O)C1CCC1)Nc1ccccc1C(=O)c1ccccc1
",3.1994,0.639192922307,1.7844846056240975
"COc1c(CN[C@H](c2ccc(F)cc2)c2cccs2)c(C)nn1C
",3.81692,0.715428701817,2.8497790875790603
"Cc1ccc([C@@H]2CCCN2C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)s1
",3.30552,0.882330371398,3.3779635344601164
"CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1C
",4.33782,0.581519768373,1.9470636082003985
"Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)n[nH]2)cc1
",3.77652,0.74932949205,1.8663541264175263
"CCc1nn(C)c(OC)c1CNC(=O)N1CC[C@H](CC)C1
",1.9326,0.907720795862,3.0631870096539155
"CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1
",4.0792,0.580437565476,2.0110062815183407
"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCCC1
",0.37882,0.814477195816,4.444709075836838
"COc1ccccc1[C@H](C)NC(=O)[C@@H](C)N1CCN(C(=O)C[NH+](C)C)CC1
",-0.4504,0.701514011366,3.5294474912419616
"CC[C@@H](C)[C@H](C[NH2+]C)c1cccc(C(F)(F)F)c1
",3.0283,0.828573285746,3.822577547911448
"Cc1cccc(OCCn2cnc3ccc(Cl)cc3c2=O)c1
",3.43732,0.725270805978,1.9391673132307137
"C[NH+](C)[C@@H](CNC(=O)Cn1cnnn1)c1ccsc1
",-1.2634,0.730992909319,4.095787911879774
"Cc1nn(C)c(C)c1NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21
",0.6855399999999999,0.8447856687819999,2.3591469375341076
"C[C@@H](NC(=O)/C=C/c1cccs1)c1cccs1
",3.7002,0.8140176436609999,2.7420657281131344
"CCOCC(=O)Oc1ccc(Cl)c2ccccc12
",3.4351,0.613813389804,1.9335991363991545
"[NH2+]=C1NC(=S)N[C@@H](c2cccc(Br)c2)N1
",-0.3699,0.5515531063870001,3.915685640272727
"O=C(Cc1cccc(F)c1)NCCNC(=O)NC[C@@H]1CCC[C@@H]1O
",0.9446,0.5665974206809999,2.8855979802081926
"COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1
",4.42622,0.826343830784,1.9754686886206676
"CNC(=O)CN1CCC([NH2+][C@H](CC(C)C)c2ccccn2)CC1
",0.9426,0.797823407295,3.7121590569109446
"COc1ccc2nc(N3CCC[C@@H](Cn4cncn4)C3)c(C)cc2c1
",3.05992,0.7236840214920001,2.901814581068603
"CCOc1ccc(C[NH+](C)Cn2nc3n(C)c(=O)c4ccccc4n3c2=S)cc1
",1.7882900000000002,0.496155328515,3.652959737281109
"Cc1c(Cl)ncnc1N[C@@H]1CCCC1(C)C
",3.4290199999999995,0.787357900526,3.2542788189949627
"CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=N)N21
",3.41393,0.552175800145,3.1019603551861072
"CCC[NH2+][C@H](c1ccc2[nH]c(=O)[nH]c2c1)[C@]1(C)CCCO1
",1.4398,0.7871664981569999,4.480125357736316
"CCSc1ccc(Cl)cc1C(=O)NN1CCOCC1
",2.4290000000000003,0.8672236405850001,2.399589969165543
"CC1CCN([C@H]2[C@H]3OCCC[C@@H]3[C@H]2[NH3+])CC1
",0.5062,0.720197021696,4.36561831412797
"CC(=O)NC1(c2ccccc2)CC[NH+](C[C@H](O)c2ccc(C(C)(C)C)cc2)CC1
",2.7278,0.725567058815,3.7733748300474232
"O=S(=O)(/N=C(\[O-])CSc1ccc(F)cc1)c1cccs1
",2.127,0.480089812829,2.861252333852976
"C[C@@H](Cc1ccccc1)N1C[C@H]2CCCC[NH+]2C[C@H]1C
",1.7591,0.888190815908,4.6048145812360035
"Cc1ccc(C(=O)Nc2cccc(Cl)c2C(N)=O)cc1F
",3.13872,0.901748603904,1.852564268205448
"COc1cc(OC)c([N+](=O)[O-])nc1[N+](=O)[O-]
",0.9152,0.5639799636789999,2.660153969853827
"O=C(Cc1ccccc1O)Nc1cccc(Cl)c1
",3.2268,0.8773491965029999,1.6245964214670288
"C#CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)OC
",2.4979,0.580647604621,2.4833090277662406
"CCCCCC(=O)N1CCO[C@H](C(N)=S)C1
",1.0802,0.588368579287,2.9331739238900685
"COc1cccc(CN2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c1OC
",3.97558,0.772631553489,3.1091575888654046
"COc1ccc(C(=O)NNc2ncnc(Cl)c2[N+](=O)[O-])cc1
",1.8037,0.492230897798,2.193197001575156
"C[C@@H]1CCC[C@@H]1[NH2+]CCCn1nc2ccccn2c1=O
",0.6381,0.829015956343,4.202750264791076
"Cc1cc(F)ccc1-n1c(N)nc2c(C)ccnc21
",2.75864,0.723959482887,2.3823920494751696
"CNS(=O)(=O)Cc1ccc(CNC(=O)N2CC[C@H](C)C[C@H]2C)cc1
",2.0658,0.8542011009170001,3.0249517440913696
"CCc1noc(-c2ccc(C)c(NC(=O)N[C@@H]3C[C@H]3c3ccccc3)c2)n1
",4.2850199999999985,0.680537705292,2.9863956281362505
"CCO[C@H]1C[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1
",1.02688,0.8418511221680001,3.2372165230623327
"O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2ccccc2c1
",4.4671,0.683317810769,1.7210836204321698
"C[C@@H](C(=O)OC1([C@H]2CCOC2)CC1)c1ccc(Cl)c(Cl)c1
",4.2092,0.745652700359,3.4503396282933467
"CC1(C)C(=O)[C@@]2(C(=O)N3CCCCC3)CC[C@@H]1C2
",2.3943,0.669402045749,4.033358592907903
"C[C@@H](NC(=O)NCc1ccnn1C)c1ccc(Cl)s1
",2.6954,0.90757714661,2.912480026054906
"CC[C@H](C)c1ccccc1OCC(=O)NN1CCOCC1
",1.9423,0.875348769154,2.6674843836592217
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1
",1.7277,0.6215111434749999,3.810708153249848
"COc1ccc(C[NH+](CN2N=C(c3ccc(F)c(C)c3)N[N-]2)C2CC2)cc1
",2.11822,0.7891429417110001,4.373057803986152
"NC(=O)c1cnc(N2CCC[C@H](c3nnc4ccccn34)C2)c(Cl)c1
",2.2606,0.778737906329,2.962829307096001
"C[C@H]([NH2+]Cc1ccc(O)cc1)c1ccc(F)cn1
",1.7509,0.870925808898,3.6095601258705496
"CC1=C(C(=O)OCCOc2ccccc2)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1
",1.2585,0.535113416505,3.3582601485685646
"O=C(OCCc1cccs1)c1ccc([N+](=O)[O-])cc1
",3.0558,0.472678880667,1.920548943524516
"C[C@@H](C(=O)Nc1cc(F)ccc1F)[S@](=O)Cc1ccccc1
",3.2407,0.903405866909,2.8504942748187734
"CC[NH2+][C@@H](C)c1ccccc1Sc1nc2ccccc2[nH]1
",3.3584,0.744157097731,3.435296249989612
"S=C(NCc1ccccc1)N[C@H]1CCCc2ccccc21
",3.7283,0.8199923684899999,2.3240407360165403
"Cc1c(/C=C(/C#N)C(=O)NC[C@H](C)[NH+](C)C2CC2)cc(C#N)n1C
",0.29398,0.59561743398,4.530448772063396
"CCc1nn(C)cc1C(=O)Nc1nc(-c2ccccc2C)cs1
",3.66672,0.7742325505840001,2.3370559859915865
"Cc1noc(C)c1NCc1ccc(C(N)=O)cc1
",2.00244,0.867205592404,2.0786465029149923
"O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccco2)cc1)c1ccco1
",2.4004,0.525461594761,2.336826250597264
"Clc1cccc(-c2nnc(C[NH+]3CCSC4(CCCCC4)C3)o2)c1
",3.2246,0.89356229111,4.555728003250188
"Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COCCc1ccccc1)C2
",1.30092,0.826507880922,3.6346389403340655
"CC(C)(CNC(=O)N[C@H]1C[C@H]1C1CCCCC1)c1ccncc1
",3.6272,0.849055592953,3.300418852935324
"Cc1cc(NCc2cc(-c3ccccc3)on2)ccc1[N+](=O)[O-]
",4.1703199999999985,0.542785003997,2.106047465281525
"C[C@H](CCCO)Nc1ccccc1F
",2.3986,0.759540847763,2.327310283830432
"CCOc1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1
",3.6732,0.494052853369,1.8553973900227982
"Cc1ccc(C2(CN3CCN(S(=O)(=O)N(C)C)CC3)CCCC2)cc1
",2.23082,0.805724298429,2.43975453287994
"COC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
",3.4925,0.7030970557680001,2.621508586619294
"Cc1nc(C)c(COC(=O)c2ccc(OC(C)C)nc2)s1
",3.29914,0.779410584697,2.4146417636682447
"O=C(Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)c1ccc(Cl)cc1
",3.4958,0.7289571086669999,2.6169160150059003
"Cc1nc(CS(=O)(=O)[C@@H](C)C(=O)N2CCCCC2)sc1C
",2.07574,0.85113346375,3.0218916306227825
"COCC1CCN(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)CC1
",1.4613,0.918634123536,2.456114724800696
"O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC1CCCCC1
",2.6442,0.896595236845,1.8906189578361712
"Cc1cc2c(=O)n(CC(=O)c3ccc(F)cc3F)cnc2s1
",2.92752,0.6911617572769999,2.3267601793809565
"Cc1cc([C@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCC4)C2=O)c(C)o1
",3.03504,0.658827593431,2.969629032757382
"CC(C)[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1Cl)N1CCOCC1
",2.4049,0.76068134613,2.7074118321796132
"Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-n1cccc1
",3.2227200000000003,0.694046263032,2.5038015822705617
"Cc1cc(N2CCCC2)c(F)cc1C[NH+]1CC[C@H](CO)C1
",1.13142,0.882157860139,4.261704588505548
"O=C(N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(-c2ccccc2)cc1
",4.09,0.816553645044,2.9047805640180933
"O=C(CN[C@@H](c1ccccc1)C(F)(F)F)N1CCc2cc(F)ccc2C1
",3.6036,0.817752682466,2.7585747100142104
"O=C(Nc1ccc(N2CCCCC2)cc1)c1csc(-c2ncccn2)n1
",3.8427,0.7365410354590001,2.1689201987543707
"Cc1ccc2c(c1)=C(CCN1C[C@H](C(=O)Nc3ccc(C(N)=O)cc3)CC1=O)C[NH+]=2
",-1.16428,0.594491064555,3.599498732616825
"O=C1O[C@@H]2C[C@H]1N(C(=O)C1(c3cccs3)CCCC1)C2
",2.0862,0.7871594683130001,4.406869614827321
"CCCN1CC(=O)N(Cc2cccc(C(N)=S)c2)CC1=O
",0.9016,0.833401723567,2.383354230511745
"CCCOc1ccc(Cl)cc1C(=O)N(CC)Cc1ccccn1
",4.1861,0.7333035568459999,2.0359703055182123
"CC(=O)Nc1ccc2c(C[NH+](CC(N)=O)C(C)C)cc(=O)oc2c1
",0.03,0.6670653132209999,3.720460608637188
"N#CCCN(CC(F)(F)F)C(=O)/C=C/c1cccnc1
",2.39938,0.779852131803,2.6220131380487803
"O=C[C@H]1CCC[NH+](C[C@@H]2COc3ccccc32)C1
",0.6564,0.80851383088,4.788616923418441
"Cc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2C(F)(F)F)c(F)c1
",3.96882,0.614292963693,2.5825431098335674
"O=C(NCC1CC1)c1ccnc(OC2CCC2)c1
",2.1527,0.86872579029,2.1465937065349032
"COc1cc(C(=O)Nc2ccc(O)cc2)cc(OC)c1OC
",2.6703,0.827171176539,1.6957614404150048
"C[C@@H](N[C@@H](CCC#N)c1ccccc1)c1ccc(F)c(Cl)c1
",5.17478,0.766737852316,2.897169908386686
"N#C[C@H](C(=O)CCCc1cc(Cl)sc1Cl)c1ccc(F)cn1
",4.7881800000000005,0.714178669889,3.3866203751426864
"CCc1noc([C@@H](C)[NH+]2CCN(c3cccc(F)c3C#N)CC2)n1
",1.10888,0.921139263349,4.1204019382577926
"Cc1cc(C)c(NC(=O)c2sc3[nH+]c(C)cc(C)c3c2N)c(C)c1
",4.092,0.709893599985,3.2454384844633912
"CNC(=O)[C@@H](CC(C)C)NC(=O)c1cnc(C)cn1
",0.67552,0.8331751573649999,2.6700687565253247
"CCCCN(C)C(=O)C1CC[NH+](Cc2cc(F)c([O-])c(F)c2)CC1
",1.0918,0.853941666619,4.054398538255752
"O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCC(Cc2ccccc2)CC1
",5.3154,0.387060907663,2.450193930013505
"Cc1ccc(C)c(N2C(=O)C[C@@H](SCC(=O)[O-])C2=O)c1
",0.41844,0.76763423684,3.208723994515924
"O=C([O-])c1ccc(CNc2ccccc2)nc1
",1.0572,0.859181275425,2.275459674462221
"C/C(=C\C(=O)NCc1cc(C#N)ccc1F)CCc1ccccc1
",3.89268,0.793466557613,2.240635066433459
"CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12
",3.6096,0.405701492873,2.506539668879901
"CC(C)CNC(=O)NC(=O)CS[C@H](C)CCO
",0.9723,0.647881321318,2.8404096527599147
"CC(C)n1c(CNC(=O)[C@@H]2Cc3cc(F)ccc3O2)n[nH]c1=S
",2.28059,0.842066930533,3.1502130362008844
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnnn1C[C@H]1CCCO1
",2.38544,0.594027189569,2.8609405199131115
"O=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1
",1.5484,0.774771540096,3.443808491696186
"CC[C@@H](C)n1ncc(C(=O)NNC(=O)Cc2ccc(F)cc2)c1C1CC1
",2.8743,0.773792223961,2.87805756038302
"CCc1nncn1CCNC(=O)N1C[C@H](C)C[C@H]1c1cccc(F)c1
",2.7723,0.901024306102,3.4025209691470963
"CCOC(=O)CC[C@@H](C)NC(=O)c1cc2cc(C)c(C)cc2o1
",3.5112400000000004,0.808957326734,2.6548977889481367
"CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1
",2.6843,0.790511221578,3.141772622219092
"CC[C@@H](C(=O)Nc1cc(C)on1)[S@](=O)Cc1ccccc1F
",2.78812,0.881272708213,3.350892004957487
"C[C@@H](C(=O)Nc1cccc(Oc2ccncc2)c1)S(C)(=O)=O
",2.2455,0.915096291685,2.548676112847604
"CS(=O)(=O)CC(=O)N(Cc1ccsc1)Cc1ccco1
",1.9145,0.821716260748,2.483563872314516
"Cn1c(=O)c(=O)[nH]c2cc(Cl)ccc21
",0.8802,0.6667677583439999,2.141194755732624
"C[C@@H](CC(=O)[O-])CC(=O)Nc1ccc(C(=O)[O-])cc1
",-0.8452,0.752824037542,3.312068756525324
"COc1ccc(NC(=O)[C@H](C)[S@](=O)[C@H](C)C(C)C)c(OC)c1
",2.824,0.83055534192,3.357037987089134
"Cn1c(=O)c(C(=O)N[C@H](CC[NH+]2CCCCC2)c2ccccc2)nc2ccccc21
",1.8635,0.662136609078,3.6635548224904415
"CCCNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1
",2.8157,0.73279041483,1.997689051819986
"Cc1ccc2sc(NCC(=O)c3ccccc3Cl)nc2c1C
",4.86134,0.664213302562,2.2150141760453166
"O=C(CS(=O)(=O)Cc1ccccc1)Nc1c(Cl)cccc1Cl
",3.5469,0.868113517456,1.9550476951438824
"C[NH+](C)Cc1nc(C(C)(C)NC(=O)c2cccc(SCC#N)c2)no1
",0.99488,0.725310757946,3.5511649485512238
"Cc1ccc(C(=O)[C@@H]2C[NH+]3CCC2CC3)cc1
",1.1024200000000002,0.7649093854819999,4.747374278604094
"O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
",2.7222,0.367898725326,1.8288993233499404
"Cn1cc(C(N)=O)c(CC2CC[NH+](Cc3ccc(-c4cccc(F)c4)cc3)CC2)n1
",2.3627,0.659462968921,3.4447003296970458
"COC(=O)c1cccc(N2CCN(Cc3c(C)noc3C)CC2)n1
",1.7952400000000002,0.797124193363,2.2718072383791594
"COc1ccc(C(=O)N2CCNC(=O)[C@@H]2C)cc1O
",0.3613,0.826159560642,2.6193993517219845
"CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C)C3)c(C)n1
",5.21082,0.659776913003,3.2509628024498523
"O=C([C@H]1C=C(c2ccc(F)cc2)N=N1)N1CCSCC1
",2.5764,0.838414986186,3.4568318636582767
"Cn1ncc(C(=O)N2CC=C(c3ccccc3Cl)CC2)c1-n1cccc1
",3.7937,0.6859749702339999,2.6054830279251995
"COc1ccccc1N1C(=O)/C(=C/NNC(=O)c2ccccc2Cl)C([O-])=NC1=S
",1.5574,0.428078362967,2.779251246307549
"Cc1cc(F)cc(N[C@H](C(=O)[O-])c2cc(C)cc(C)c2)c1
",2.65406,0.936338088521,3.064639808760435
"Cc1nc2c(s1)[C@@H]([NH2+]C[C@H]1CCC[C@@H]1NS(C)(=O)=O)CCC2
",1.11022,0.8510352385850001,4.660450838975847
"CNC(=O)Nc1cccc(NC(=O)C[C@H]2CCCO2)c1
",1.9455,0.791070613347,2.4152099594282053
"COc1cc([C@@H]2CCN(Cc3cc4ccccc4[nH]c3=O)c3ccccc3S2)cc(OC)c1OC
",5.7976,0.363902703491,3.0318850697330597
"CC(=O)Nc1cc(NC(=O)NCCCc2ccccc2)ccc1Cl
",4.0527,0.665791349382,1.752262894487755
"CCCN(CC(=O)N(C)C)C(=O)c1ccnc(OC2CCCCC2)c1
",2.7335,0.756894951161,2.3953914559568616
"CC(C)CCC[C@H]1CN(C2CCSCC2)CCO1
",3.4091,0.7448478568100001,3.144329147798847
"CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)c1
",-0.6509,0.7322238596089999,2.355091649494668
"CC(C)(C)OC(=O)N1C[C@@H](Oc2cccnc2)C[C@H]1C(=O)[O-]
",0.5883,0.826601167546,3.4466512483370586
"C=CCn1c([C@@H](C)NC(=O)c2ccccn2)nc2ccccc21
",3.1083,0.727409903274,2.6030610257113747
"CC(=O)c1c(F)cccc1N(C)CC[C@H]1CCCC[NH+]1C
",1.9218,0.8440385356800001,4.312902493014832
"COc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccccn2)cc1C
",1.27892,0.745176323847,3.925186658825373
"Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1
",2.03262,0.806967425088,2.318214434300007
"Cc1cc(N[C@H](CC(C)C)c2ncnn2C)n2nccc2n1
",2.36552,0.783312306055,3.3810403238877536
"CS[C@H]1CCC[C@@H]1NC(=O)N1CCN(Cc2cn3ccccc3[nH+]2)CC1
",1.8647,0.8945851101160001,4.286222886686837
"Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3F)c2)c1
",4.20712,0.6334987143540001,1.9782803061366088
"CO[C@H](CNc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ccccc1
",3.597,0.46754004912,2.564648372739345
"CCN(CC)C(=O)[C@@H](C)N1CCN(Cc2cn3ccccc3[nH+]2)CC1
",1.1279,0.799249059203,3.7892932020039103
"Cc1cc(C)c2[nH]c(C)c(CC(=O)NCc3nc(-c4ncccn4)no3)c2c1
",2.79206,0.550794271478,2.6446306215857387
"Cc1ccc2cc(C)c(N3CCN(C4CCSCC4)CC3)[nH+]c2c1
",3.2883400000000003,0.8211040418559999,3.4333237930010068
"Cc1cc(C(=O)N/N=C/c2c(C)nc3sccn23)c(C)o1
",2.67796,0.5945597930709999,2.7872923818402526
"O=C1NC2(CCCCC2)C(=O)N1Cc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
",3.196,0.6950316614159999,3.1713785503506635
"COCCOc1ccc(NC(=O)NCC2CC2)cc1Cl
",2.8967,0.7547897832330001,1.9097668942925343
"C[C@H](Cl)c1nc2cc(Br)cnc2n1CCC(N)=O
",2.369,0.874736547365,3.0695633948704573
"CCC(CC)N(C)C(=O)CCn1nc([O-])c2ccccc2c1=O
",1.5072,0.8167445185340001,2.8555287839628445
"Cc1ccc(O)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cc([N+](=O)[O-])ccc1O)N2
",4.14092,0.31822163438900003,3.6693206747186564
"C[C@@H]1CCCC[C@H]1N(C)C(=O)CNC(=O)c1ccc(Br)o1
",2.809,0.895636271593,3.1282589916885715
"C=CCNC(=O)NCC(=O)Nc1cccc2cccnc12
",1.6585,0.7361860795,2.1123782358167844
"CCOC[C@@H]1CC[NH+]([C@@H](C)C(=O)N(C)CCC#N)C1
",-0.31172,0.713136420432,4.870255677079211
"C[NH+]1CCN(C[C@@H]2CO2)CC1
",-1.7845,0.507539548,4.960104399772419
"CC[C@H]1CN(C(=O)COC)CC[C@@H]1c1ccccc1
",2.6751,0.830337824359,2.78396042441841
"Cc1ccc(Cl)cc1N1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
",3.38202,0.7545578008670001,2.0823070279252
"CCC[NH+]1CCC[C@]2(CC1)NC(=O)NC2=N
",-0.50593,0.522278923208,5.969545591264144
"CCOc1ccc(C(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1
",2.3706,0.79864541499,2.6045900966404445
"O=C(Nc1cccc(OC2CCCC2)c1)C1CC1
",3.3565,0.866365114025,1.7843290354593702
"C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)Nc1nccs1
",2.4753,0.873263333411,2.5454708199643217
"CN(CC(C)(C)C)C(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.6775,0.6827068935449999,4.610924678593271
"CC(=O)N[C@@H](C(=O)Nc1cc(C)ccc1F)C(C)C
",2.23332,0.879860233335,2.235449552905415
"Cc1cc([C@@H](C)Nc2cnn(C)c(=O)c2Cl)c(C)o1
",2.81664,0.933493472847,3.0785167203262285
"Cc1cccc(NC(=O)[C@@H](Sc2nc3sccc3c(=O)n2C)C(C)C)c1
",4.05882,0.510248128298,2.86225179115225
"C[C@H](OC(=O)CCSc1nc2ccccc2s1)c1nccs1
",4.5394,0.461266863804,2.9422846011830384
"O=C(c1ccc(F)cc1)c1ccc(OCn2nnc3ccccc3c2=O)cc1
",3.1981,0.493537390643,2.0292861771412944
"CC(C)[C@@H]1O[C@](C)(Cc2ccccc2)OCC1(C)C
",4.0429,0.7884180137350001,3.4801227518345828
"C[C@H]([NH2+]CCC1CC1)c1nc2ccc(Cl)cc2n1C
",2.6512,0.893239076188,3.716194394705124
"C[C@@H](CNC(=O)NCc1ccc(Cl)nc1)N(C)c1ccccc1
",3.0591,0.789971948467,2.653433139751181
"Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1
",2.5122400000000003,0.7664841758550001,2.2184431579189727
"COC(=O)[C@H]1CCCC[C@H]1NS(=O)(=O)c1cnc(Cl)c(C)c1
",2.05352,0.668868680407,3.1981566329524416
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CC=C(c2ccccc2Cl)CC1
",4.17444,0.8572538888060001,3.119129911491605
"C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S
",1.0922,0.614294682551,3.1742162586145906
"COCCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C
",1.7088,0.7086804342659999,3.1044273555096233
"CC(C)(C)[C@H]([NH3+])C(=O)NC1C(C)(C)C1(C)C
",1.1938,0.740357632723,4.0850997244053415
"CO[C@H](C)C(=O)Nc1ccc(Oc2cccc(F)c2)cc1
",3.5914,0.8918748890170001,2.206720094219847
"O=C1N=C([O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1
",1.2883,0.6565447892140001,2.792243820338266
"Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccn2)c2ccccc2)cc1Cl
",4.58022,0.628621673945,2.4269736881020343
"Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1C[C@H](CO)OC[C@@H]1C
",2.2629200000000003,0.8745071367730001,3.5611898778326267
"Cc1ccc(CN(C)[C@@H](C[NH3+])CC(=O)NC(C)(C)C)cc1
",1.34212,0.840224784963,3.210268119922958
"COc1ccccc1-c1nn(C)cc1C(=O)O[C@@H](C)[C@@H]1CCCO1
",2.82,0.7837176457580001,3.2080178897104554
"c1coc(-c2cnc(NCCN3CCOCC3)nc2-c2ccco2)c1
",2.7407,0.7352894162029999,2.544960774638181
"Nc1cc(F)ccc1C(=O)OCC(=O)NCc1ccc(F)cc1
",2.0202,0.655405264236,1.8363380902815256
"CCCNC(=O)c1cccc(NC(=O)c2c[nH]c3cccc(F)c23)c1
",3.6991,0.64457722262,2.0357279425688417
"CCOC(=O)[C@H](NC)c1ccc(OC)c2ccccc12
",2.672,0.8474687480159999,2.517728756420686
"COc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccc3nccnc3c2)C1
",2.7491,0.688948455461,2.9456793824077305
"C[C@@H](C(=O)NCCN1CCN(C(=O)C2CCCC2)CC1)[NH+](C)C
",-1.03,0.6901654124879999,3.3233873150470385
"C[NH+](CCc1ccccc1)[C@@H]1CC[C@](N)(C(N)=O)C1
",-0.5209,0.694516396983,4.485985419180361
"COc1ccccc1NC(=O)NCN1C(=O)c2ccccc2C1=O
",2.0704,0.8461814412980001,1.9716511297818735
"COc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)(C)C)cc1OC
",3.7789,0.902487336535,3.335308602182105
"O=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)CCC3
",2.5836,0.541583175275,2.605690931151253
"CN1C(=O)C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N(C)C1=O
",1.113,0.276236383611,2.696967654087091
"Cc1nc(CN(C)C(=O)c2ccccc2NCc2cccnc2)cs1
",3.73082,0.71330058299,2.189941620792027
"CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2C[NH+](Cc3ccccc3F)CC[C@H]21
",2.7742,0.855220569672,4.371471012204842
"CCOc1ccccc1NC(=O)N1CCn2c(C)ccc2[C@@H]1C(C)C
",4.44002,0.85497835641,2.8815694719311646
"c1ccc([C@H]([NH2+]Cc2ccon2)C2CCC2)cc1
",2.2794,0.8767752967910001,3.790528946838704
"O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(C(=O)NC2CC2)c1
",1.7719999999999998,0.654544132736,2.6621577431380117
"C[C@H](CNC(=O)[C@@H]1C[C@@H]1c1ccccc1F)Oc1ccccc1F
",3.652,0.8540628216830001,3.0518869096296406
"COC(=O)C[C@@H](NC(=O)Nc1cccn(C)c1=O)C1CC1
",0.8485,0.79993390029,2.8749985132138764
"Nc1cc(C[NH+]2CCC[C@H]2CO)ccc1[N+](=O)[O-]
",-0.2834,0.403505713329,4.681678086372985
"CC(C)(C)[C@H](O)CNC(=O)NC[C@H](c1ccc(Cl)cc1)n1cccn1
",2.8321,0.7319084433840001,3.2837167861898213
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1C
",3.19632,0.883851013549,3.3056487192461153
"COc1ccc2c(c1)OC(=O)[C@H](CC(=O)Nc1nnc(CC(C)C)s1)[C@@H]2C
",3.4127,0.589205550247,3.4447781606806314
"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.5945,0.804772055845,3.2728325169559347
"C[NH2+][C@H](COC(C)C)c1ccc(Br)cc1
",2.1084,0.876679344156,3.6836320621435377
"Cc1csc2nc(CSCc3cccc(Br)c3)cc(=O)n12
",4.26032,0.6498889270329999,2.512405158893708
"CC[C@H](CCO)CNC(=O)Cc1cccc(F)c1
",1.893,0.784174228157,2.4886698815266595
"COC(=O)[C@@H]1O[C@]23C[C@H](OC(C)=O)[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1O3
",3.2177,0.674715014164,5.760992415252036
"CC[C@H](O)c1c[nH]nc1-c1ccc(F)cc1
",2.6592,0.831854143343,3.039245392421537
"COCCOc1ccccc1NC1CCCCC1
",3.4564,0.766459947117,1.8130607090107824
"Cn1ccnc1S[C@H]1CC[C@@](C#N)(NC2CC2)C1
",2.07908,0.906214198454,4.0145670275494565
"Cc1ccc(-c2cc(C(=O)NCc3ncoc3C)c3c(C)noc3n2)cc1
",3.73306,0.577311473725,2.635660227572286
"CC(C)[NH+]1CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
",1.0493,0.8746503181149999,4.064148093187123
"COc1ccc(CNC(=O)CCCc2ccc(C)s2)cc1O
",3.40982,0.805453172498,2.0793397343579727
"C[C@@H](O)c1ccc(N2CCSC[C@@H]2S(C)(=O)=O)cc1O
",1.3694,0.8860056847519999,3.5797221480802
"COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)CCC(=O)[O-])c1
",2.21142,0.788013993785,3.0082519072513065
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)[NH+](C)C)c2)C1
",2.1079,0.664852363326,3.824878898220668
"Cc1cccc(OC(=O)Cc2ccon2)c1C
",2.43954,0.60088053675,2.345068504917478
"C[C@@H](COc1ccc(F)cc1F)NC(=O)c1cccc2cc[nH]c12
",3.6434,0.730546658361,2.6657331599772505
"Cc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@@H](c1ccc(O)cc1)CC(=O)N2
",3.2124200000000003,0.540559129119,3.225207872888319
"C/C(=N/NC(=O)CSc1nnc(N)s1)c1ccc2c(c1)OCO2
",1.4815,0.481239608505,2.4967628498969106
"NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)CN[C@H]2C=CS(=O)(=O)C2)CC1
",1.0791,0.718159277957,3.370771761259157
"N#CCCSc1nnc(SCC(N)=O)s1
",1.1212799999999998,0.616237929823,2.6943408111116085
"Cc1ccc(/C=N/NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1
",2.08682,0.6782853028200001,2.6917445705615495
"CC(C)c1noc(-c2ccc(NC(=O)N[C@H]3CCO[C@@]4(CCOC4)C3)cc2)n1
",3.3196,0.821436385012,3.8778836349374526
"O=C1Nc2ccccc2/C1=N/[C@H]1CCS(=O)(=O)C1
",0.6149,0.822333230412,3.36479270505607
"C[C@@H](CCc1ccco1)NC(=O)c1ccc2c(c1)NC(=O)CO2
",2.3616,0.888311803389,2.7234260606764096
"Cn1cc(CN2CC[NH+](C)CC2(C)C)c(-c2ccncc2)n1
",0.591,0.918656456942,4.072387718428697
"COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)CC2)c(OC)c1
",1.87832,0.686345494708,2.9540851453391017
"C#CC[C@H](Nc1nccc(OCc2ccccc2)n1)C(N)=O
",1.3447,0.760844014863,2.929120933600622
"CSCC(=O)N[C@H](Cn1cncn1)c1ccccc1
",1.4986,0.87672050972,2.7170482382201
"COc1cccc([C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2I)[NH+]2CCCC2)c1
",2.3578,0.35070392918300003,3.825555406234408
"Cc1cccc(-n2c(C)cc(/C=N/NC(=O)CSc3ccccc3)c2C)c1
",4.64496,0.369113896096,2.1757377500498087
"COc1ccc2c(C[C@@H]3[C@@H](O)c4ccccc4S(=O)(=O)N3Cc3cccnc3)c[nH]c2c1
",3.4207,0.476865513351,3.4549804696666384
"N#C[C@@H](NC(=O)CCOc1cccc(Br)c1)c1ccc(F)cc1F
",3.87728,0.781760196399,2.7245827176189064
"CCOC(=O)/C=C(\N)C(=O)NCc1ccccc1
",0.7085,0.603946348509,2.2211400413765294
"O=C(Cc1c(Cl)cccc1Cl)NCCc1ccc(F)cc1
",4.0339,0.851041875085,1.7436796047867968
"CCOC(=O)CC[C@H](C)NC(=O)N(C)[C@H]1CC[NH+](C)C[C@@H]1C
",0.2827,0.7088344399590001,4.640914940765442
"O=C(CNC(=O)c1cnc2sccn2c1=O)Nc1ccc2c(c1)CCC2
",1.6132,0.7381557349060001,2.3784633356175067
"C[NH+](C)C(C)(C)COc1nc2c(cc1C(=O)[O-])CCC2
",-0.7643,0.803281399914,3.953126051801695
"CCC[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
",3.7425,0.7143137578659999,2.5446171757676344
"CC[C@@H](C#N)OC(=O)c1ccc(CCNC(N)=O)cc1
",1.35638,0.7726260698299999,2.7013503348422656
"COCC[C@@H](C)C(=O)N(C)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.3649,0.832315611409,4.3367345538658055
"C[C@H]1CN(C(=O)c2cc3ccccc3cc2OC(F)F)[C@H](C)CO1
",3.6906,0.834974924955,3.09667256655249
"CCOc1ccc2[nH]c(-c3ccc(Br)s3)nc2n1
",3.8476,0.7709390686859999,2.622242349068838
"Cc1cc2nc(SC[C@H](O)CO)[nH]c2cc1C
",1.62504,0.7295423928749999,2.905009587293467
"Cc1cccc(NC(=O)[C@H](C)[NH2+][C@@H](C)C(C)C)c1
",1.92992,0.827476689591,3.608942932526832
"Cc1ncc([N+](=O)[O-])n1CC(=O)N[C@@H]1CCCC[C@H]1C
",1.79462,0.6769815253210001,3.1809211690592223
"O=C(Nc1cccc(OC(F)F)c1)N[C@@H]1CC[NH+](Cc2ccccc2)C[C@H]1CO
",1.8754,0.570913066046,4.0859307482533636
"CC(C)OC[C@H](N)c1ccncn1
",0.9014,0.760679564656,3.125119744005108
"C[NH+]1CCC(CCNC(=O)NCc2cccc([N+]3=CCCC3)c2)CC1
",1.3092,0.6773212906720001,4.01419770614503
"Cc1cc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)ccc1[N+](=O)[O-]
",2.13072,0.494213771978,2.2404037445378453
"Cc1ccc(S(=O)(=O)Oc2c(C)cccc2C=O)cc1[N+](=O)[O-]
",2.79184,0.357854256232,2.3539487059763147
"CCOC[C@@H]1CCN(C(=O)NCCC(=O)Nc2cccc(C)n2)C1
",1.78662,0.8018359063030001,2.73097908757906
"NC(=O)c1ccccc1NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
",4.4218,0.5474809657199999,1.8455085062011245
"C#CCCOc1ccc(CN2CCO[C@@H](C)[C@H]2C)cc1
",2.6979,0.6053093128939999,3.2468294355295946
"CCC(=O)N1CC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)C1
",1.6958,0.894462928767,2.954047538675079
"COc1ccc(NC(=O)N2CCNC(=O)C2)cc1Cc1ccccc1
",2.2497,0.8995198827840001,2.071020466945873
"COc1cc(OC)c([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2Cl)cc1OC
",4.6751,0.627778883365,3.2862578611085014
"CN(C)S(=O)(=O)Oc1ccc(Cl)c2cccnc12
",2.0734,0.870349037194,2.36335671327606
"O=C(NC[C@@H]1Cc2cc(F)cc(F)c2O1)c1ccc(F)c(F)c1
",2.9765,0.87263904733,2.71926231504704
"[NH3+][C@H](Cc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
",3.2706,0.71482737744,2.5670430320696567
"Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)c1C
",3.15604,0.768233337791,3.2763342315807997
"COCCN/C(C)=C1/C(=O)N(c2ccccc2)N=C1C
",1.9191,0.662364049805,2.2837589272595693
"Cc1cccc(O[C@@H](C)C(=O)NCc2cccs2)c1
",3.14022,0.897770730906,2.3056032964951587
"Cc1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)c(=O)[nH]1
",1.70282,0.944768112582,2.2764662143296133
"CC[C@H](NC(=O)N1CCC[C@H](CNC(C)=O)C1)c1cccc([N+](=O)[O-])c1
",2.6036,0.59759954495,3.0030146883062714
"Cc1nc(N2CCC[C@H](C(=O)NCc3ccsc3)C2)nc2cc(S(C)(=O)=O)ccc12
",2.93602,0.6446648361199999,2.9468203615760995
"C[C@H](O)[C@H]1NC(=O)[C@H]2CN(C(=O)Nc3ccccc3)CCN2C1=O
",-0.3895,0.711731273415,3.1621069136817788
"CCc1ccc(CC(=O)Nc2ccccc2CC(=O)OC)cc1
",3.1457,0.822483981954,1.7564611930921767
"COc1c(NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)c(C)nn1C
",2.91682,0.7511410913680001,2.4616166338261483
"COc1ccc(Cl)cc1S(=O)(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1
",1.8311,0.728023633388,2.37653176465326
"CCC[NH2+][C@@H](c1cccc(OC)c1)[C@H](C)OC
",1.7446,0.791039258431,3.989929072008861
"COc1ccc(OC)c(CN(C)C(=O)[C@H]2CCO[C@@H]2C)c1
",2.0872,0.837304511987,3.0760852516355204
"CC(=O)Oc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
",2.634,0.475801626303,3.060063757794815
"O=c1[nH]c(C2CC2)nc2sc(-c3ccccc3)cc12
",3.529,0.754506332166,2.278410901566476
"CC[NH+](CC)CCNC(=O)N(C)Cc1ccccc1C
",1.06112,0.779127857043,3.236543207978849
"COc1c(C)c[nH+]c(C[C@@H](CO)c2ccc(F)cc2)c1C
",2.5838400000000004,0.917243868456,3.725207434057098
"O=[N+]([O-])c1ccc(-c2ccc(CN3CCCN(c4ncccn4)CC3)s2)cc1
",3.8256,0.46782059688,2.310504355169229
"Cc1ccc(C(=O)N(C)[C@@H](C)c2cccnc2)c(C)n1
",2.9266400000000004,0.852740494672,2.644888236940167
"COc1ccc(OC)c(CNC(=O)Cc2noc3ccccc23)c1
",2.7039,0.7503572299529999,2.046913740444868
"COc1cccc(-c2nc(N3C[C@@H](C)O[C@H](C)C3)c3ccccc3n2)c1O
",3.6246,0.744816215886,3.0808992475937185
"CCCNC(=O)[C@H](C)NC(=O)[C@@](C)([NH3+])CC
",-0.5721,0.593901455769,3.664216178881373
"CC(=O)C1=C[C@@H](C(=O)N2CCC[C@H](CCc3ccccc3C)C2)N=N1
",3.47352,0.806401904044,3.6710778488870752
"CCS(=O)(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1
",2.3183,0.881761204165,2.831967319417668
"COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC
",3.0551,0.7989466680030001,2.434518833373952
"O=C(Nc1ccc(CN2CCCC2=O)cc1)c1occc1Br
",3.4168,0.887195400244,2.2190706099340094
"COc1ccccc1N[C@H](C)C(=O)NC(C)(C)C
",2.4103,0.862608893271,2.29827234306512
"O=C(c1ccc(O)cc1)C1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1
",3.2886,0.8118635761499999,2.147197288252407
"Cc1ccc(CC(=O)N[C@H](C)Cn2cncn2)cc1O
",1.03952,0.8651293819760001,2.7551087014756335
"Cc1cc(Cl)cc2c1N(C(=O)[C@@H]1C[C@H]1C)CCC2
",3.58362,0.739648416045,3.098622563610034
"CC(C)c1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)cnn1-c1cccc(Cl)c1
",4.8096,0.482352250096,2.1333056541457136
"COC(=O)[C@@]1(F)CCN(C(=O)[C@H](C)NC(=O)c2ccccc2)C1
",0.9185,0.849025885282,3.0877054663219368
"CCO[C@@H]1CCC[NH+](CCCS)C1
",0.3901,0.63175678798,5.3062413209928065
"C[C@H](O)C[C@@H](C)CNc1ncc(C(=O)N2CCCCC2)cc1Cl
",3.18,0.8229791732080001,3.0909393948933666
"C#Cc1cccc(NC(=O)CN(C)[C@H](C)c2nc(N)nc(N(C)C)n2)c1
",1.1326,0.7606289452420001,3.1368402526907118
"CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(F)cc1
",4.1415,0.5406167455659999,1.9180973900227976
"CN1CC(=O)N(Cc2nc(Cl)c3cnn(C)c3n2)CC1=O
",-0.1827,0.741819845594,2.861643355180181
"CN(C(=O)Nc1cccc(OC[C@H]2CCCO2)c1)C1CCCCC1
",4.0408,0.853042677781,2.606484885898388
"O=C(c1ccncc1)N1CCN(C(=O)C2CC=CC2)CC1
",1.3322,0.778927061601,2.23551045523671
"CC(C)(CNC(=O)N[C@@H](c1ccc(Cl)cc1)c1ccsc1)C(N)=O
",3.3016,0.720550151364,2.8853778329513347
"Cc1oc(-c2ccco2)nc1CC(=O)N1CCOc2ccc(F)cc21
",3.35022,0.716419252588,2.5389973900227965
"CCc1nn(C)cc1C(=O)N1CCc2cc(F)ccc2[C@@H]1C
",2.8811,0.848475767221,3.0106632503003152
"CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cn(C)nc2C(C)(C)C)cc1
",2.1167,0.836561378023,2.818527209212452
"CCOC(=O)C1CCN(C(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1
",1.5914,0.699430024561,3.762275046060439
"CC[C@H](C)C[NH+]1CCN(CC(=O)NC2CC2)CC1
",-0.4884,0.6974839763840001,4.1209015738343515
"O=S(=O)(c1cccc2nonc12)n1cccn1
",0.6563,0.6749678154850001,2.7208113228138693
"COc1ncncc1NC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",3.4395,0.786319969647,2.9306359124471713
"COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(N)=O
",3.518,0.686186120845,2.029883335617507
"Cc1cc(NC(=O)[C@H](C)n2cncn2)ccc1N1CCCC1
",2.38642,0.94174393625,2.5952571973368848
"O=C(NCc1cccnc1)[C@@H]1CCCN(C2CC[NH+](Cc3ccco3)CC2)C1
",1.2503,0.7975014467679999,3.7626481503364246
"O=C(Nn1ccc2c(cnc3nc(SCc4ccccc4)nn32)c1=O)c1ccc2c(c1)OCCO2
",2.8866,0.374552252178,2.7805500598020227
"CC(C)(CNC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccncc1
",4.5581,0.6746869271670001,2.4662092540643723
"Cc1nn(C(C)C)c(C)c1NC(=O)CCn1ncc2cccc(C)c21
",3.76776,0.746684299967,2.512926152564603
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1Cl
",0.2687,0.6714040560619999,3.888606838594431
"Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(C)(=O)=O
",4.07192,0.7631745612109999,2.1818221156841755
"Cc1c(C(=O)Nc2nc(-c3ccccc3)cs2)cnn1C
",3.10432,0.7977213467890001,1.9796005435090915
"COC(=O)c1c[nH]cc1Cc1cccc(Cl)c1
",3.0455,0.8402453069750001,2.350439658763632
"CCc1nc2sc([C@@H](c3cccc(OC)c3)N3C[C@H](C)O[C@H](C)C3)c(O)n2n1
",3.266,0.694578425249,3.6165147575821983
"CCC(C)(C)NC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1
",2.6339,0.870796457858,2.1811265960531543
"CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1
",3.3726,0.825760649293,2.904917744046092
"O=C1N[C@@]23c4ccccc4C[C@]2(C1=O)c1ccccc1N3c1ccccc1
",3.1841,0.674576501967,3.5124749630175343
"COC(=O)CCn1c(=O)cc(C(F)(F)F)c2cn(C)nc21
",1.3169,0.811089536589,2.7089785105420603
"Cc1ccccc1NC(=O)N1CCC[C@H]1c1cc(C(C)C)no1
",4.47542,0.8693877014910001,2.7305796486269216
"C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1nnc2ccccn12
",2.8106,0.583667988433,2.646112845197681
"Cc1cnc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc2c1
",0.50102,0.896195385655,3.238001312739861
"C[C@H](CNc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Cc1cccs1
",3.4610000000000003,0.536827359868,3.0594602931765422
"CCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(OC)c(OC)c2)C1=O
",2.7689,0.592686088671,2.1804632121195158
"N#C[C@H]1COCCN1C(=O)CCC(=O)c1cccs1
",1.4619799999999998,0.789585218819,3.1103135529054136
"CC[C@@H](O)Cn1c(C2CC2)nc2ccccc21
",2.6846,0.872890207079,2.553382152759916
"Cn1ncc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)c(Cl)c1=O
",2.2888,0.927216336076,2.591625693913901
"C[NH2+]C/C(C)=C/C1CCCCC1
",1.7062,0.622680284797,3.846805362312815
"CCc1ccsc1CNCc1ccc(-n2ccnc2)cc1
",3.786,0.727534965243,2.440880841275842
"Cc1cnc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)s1
",4.24362,0.686704080574,2.482814478198163
"CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2cc(C)c(C)cc12
",3.66844,0.5128328040910001,2.50145178831297
"C[C@@H]1CCC[C@H](C[NH+]2CCN(C(=O)c3ccco3)CC2)C1
",1.4466,0.924334009188,4.252191335037705
"CCC[C@@H](C[NH3+])[C@@H](O)c1ccc(OC)c(Cl)c1
",2.0402,0.824352657289,3.5442458442283167
"CCCCN(C)C(=O)NCc1ccc(OC)c(F)c1
",2.7758,0.856593050706,1.9166761624594284
"CC(C)CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
",4.0141,0.5829600844430001,2.8823685064415905
"C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCSC(C)(C)C1
",0.0648,0.8045416243469999,3.4984651515855014
"O=C(CCc1nc(-c2ccco2)no1)Oc1c(Cl)cc(Cl)cc1Cl
",4.828,0.440639736139,2.422376016659701
"O=C(NCc1cccc(CN2CCOCC2)c1)c1ccccc1O
",2.1544,0.886807784815,1.8416490677262816
"C1CC[NH+](CCN2CCC[C@@H]([NH+]3CCCCCC3)C2)CC1
",-0.0215,0.764478304707,5.3219335045383405
"Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1
",1.90104,0.820592837621,2.5153659208162704
"C[NH2+][C@@H](Cc1ccsc1)C(C)(C)[NH+]1CCCCCC1
",1.0899,0.8174106206199999,4.965969963161824
"COCCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2
",1.98978,0.8096101378659999,2.6526548775686134
"Cc1ccccc1-n1c(S[C@@H]2CCOC2=O)nnc1-c1ccc(Cl)cc1
",4.303719999999998,0.600516848167,2.7501873296137895
"C=CCOCCCC(=O)Nc1cnc2ccccc2n1
",2.5511,0.619408055644,2.227609959847671
"Cc1cccc(-n2ccnc2SC[C@@H](O)c2c(F)cccc2F)c1
",4.2846199999999985,0.6720082414249999,2.8441836124659385
"Cc1oc(-c2cccs2)nc1CN1CC[NH+](CC(C)C)[C@H](CCO)C1
",1.81902,0.792321198038,4.391830611617301
"CC(=O)C[C@H]1CCCC[NH+]1[C@@H](C)C(=O)N1CCCCCC1
",1.194,0.856866839189,4.3870309878249945
"CC(C)c1ccc(C(=O)[C@H](Br)CC(=O)[O-])cc1
",1.8962,0.6197653030470001,3.0791542681445296
"CN1CCO[C@H](CNC(=O)c2ccc(/C=C/C(=O)[O-])s2)C1
",-0.4284,0.774916180947,3.4874658569317103
"Cc1cc(OCC(=O)NNC(=S)NC(=O)c2sc3ccccc3c2Cl)ccc1Cl
",4.23102,0.378864118829,2.3385521010084047
"Cc1noc(C)c1CN1C(=O)C(=O)N(CCc2cccs2)C1=O
",1.88644,0.619965431777,2.5263957825892174
"C[C@H]1CC(Nc2cccc(N(CC(N)=O)Cc3ccccc3)c2)C[C@@H](C)O1
",3.5464,0.766703605432,3.2782048309494662
"Cc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(OC(F)F)cc2)cc1
",2.20752,0.8344031206970001,2.7561964475642284
"COc1ccc(OCCN2CCN(C(=O)c3ccc(Cl)cc3N3CCCC3=O)CC2)cc1
",3.3122,0.626684975856,2.186742678850786
"CCCNC(=O)CN(C)C(=O)CN1CC[C@H]([NH3+])[C@H](C)C1
",-1.0767,0.6854680154180001,3.638222148080201
"O=C(CCl)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",-0.2927,0.585732711844,2.13025299412768
"NC(=O)COc1ccc(NC(=O)c2nccn3ccnc23)cc1
",0.8457,0.736530206723,2.2847656470997078
"COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
",3.014,0.820047838082,2.9421418571301103
"C[NH+](C)[C@H]1CCN(Cc2ccc([N+](=O)[O-])c(NN)c2)C1
",-0.4008,0.40230682629,3.829693551625482
"CCCCCCNC(=O)c1c([O-])n2c3c(cccc3c1=O)CCC2
",2.3314,0.828617521717,2.6940742067049506
"O=C(NCc1ccco1)[C@H]1CCCN(C(=O)c2ccc3cnsc3c2)C1
",3.0579,0.757959231815,2.94459369398626
"CN(Cc1ccccc1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12
",1.6714,0.8896297375579999,4.502242952687028
"CN(c1ccc(C(=O)[O-])cc1)S(C)(=O)=O
",-0.5541,0.723107795143,2.5623248347802488
"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)c1ccc(C)o1
",3.60992,0.786786867635,2.9215470101223837
"COc1ccc(/C=N/N=C2\NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)S2)c(OC)c1
",2.9116,0.309764873913,3.017726230540388
"O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
",4.5062,0.543371490685,2.552870077855939
"CCn1cnc2sc(C(=O)NC[C@H](c3cccc(Cl)c3)[NH+](C)C)c(C)c2c1=O
",2.05532,0.645105711558,3.637444082115488
"CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1
",3.8864,0.510503333926,1.9692689243913557
"CN(Cc1ccsc1)C(=O)CCc1ccsc1
",3.4008,0.794954904817,2.303239580270697
"C=CCN1C(=O)N[C@](CC)(c2ccc(Cl)cc2)C1=O
",2.6831,0.6771034641429999,2.782962369473461
"C[C@H]1CN(c2ccc([N-]S(=O)(=O)/C=C/c3ccccc3)cc2F)C[C@@H](C)O1
",4.4452,0.725525783504,3.8909831242433834
"C=CCc1ccccc1OC(C)=O
",2.3404,0.401613492087,1.9437243653934413
"CCS(=O)(=O)c1cccc(NC(=O)N2CCC[C@H]3CCC[C@H]32)c1
",3.2766,0.905499864097,2.9018785516981005
"O=C1Nc2ccccc2O[C@H]1CC(=O)N(CCc1cccs1)Cc1cccs1
",4.1707,0.608926905126,3.028512866989152
"Cc1cc(C)c(NC(=O)Cn2c(-c3cccnc3)noc2=O)c(C)c1
",2.46226,0.788569097604,2.3273178295832366
"CCOC(=O)[C@](C)(O)[C@@H]1CCCC(C)(C)C1
",2.5169,0.7538790084710001,3.5325471357294043
"Cc1nc2cc(F)ccc2cc1C(=O)N1CCOC(C)(C)C1
",2.93332,0.8058978300030001,2.3775210873254706
"Cc1ccc(C2=NN(C(=O)CN3CCN(c4cccc[nH+]4)CC3)[C@H](c3ccco3)C2)cc1
",2.9020200000000003,0.619179632499,3.5931639949846907
"Cc1ccccc1CNC(=O)c1nc(N2CCCCCC2)c2oc3ccccc3c2n1
",4.99482,0.487801980793,2.40246667908845
"O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1
",3.0048,0.7490689067380001,3.489104191643817
"N#Cc1cc(F)c(N2CCN(C(=O)c3ccc(F)c([N+](=O)[O-])c3)CC2)cc1Cl
",3.3604800000000004,0.564633631828,2.354070881325999
"CCCn1c(=O)/c(=C/c2ccc(C)s2)s/c1=C(\C#N)C(=O)C(C)C
",2.4179,0.822566861962,3.0073251116823254
"COc1c(C)cnc(CNC(=O)CCS(=O)(=O)C2CCCC2)c1C
",2.07074,0.813603955729,2.5732775592347727
"Cc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)c([N+](=O)[O-])c1
",2.58082,0.363199911012,2.034206929864144
"CC1(C)C[C@H]2C[C@](C)(C[NH+]2c2ncnc([O-])c2[N+](=O)[O-])C1
",0.5734,0.646972017586,6.172941540060863
"CS(=O)(=O)N1CCC(NC(=O)c2cc(C#N)cs2)CC1
",0.77358,0.907117363873,2.5128576135732565
"CC(C)[NH+](CCC#N)[C@H]1CCOC2(CCSCC2)C1
",1.63818,0.8593343272380001,5.563745546619818
"COc1cc(CN(C)S(=O)(=O)CC2CCC2)ccc1O
",1.9625,0.876549247835,2.2582952825709235
"CNC(=O)c1ccccc1COc1ccccc1
",2.6252,0.890380717044,1.5419174969978329
"CC1(C)CCCN1C(=O)NCC1(c2ccccc2)CC1
",3.3022,0.8836534067820001,2.4806017844024275
"CC[C@@H](C)NC(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O
",2.76592,0.892626940027,2.7433799787181083
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(F)cc1Cl
",3.3438,0.895879930543,2.59901427246462
"CC[C@](C)([C@H]([NH3+])Cc1c(Cl)c(C)nn1C)N(C)C
",1.26522,0.888505937432,4.295276962627167
"O=S(=O)(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)c1ccccc1F
",1.5999,0.782833802669,2.2177115893683865
"N#Cc1ccc(NC(=O)COC(=O)COc2ccccc2C#N)cc1
",1.99066,0.812124061247,2.0089327096327647
"NC(=O)[C@H]1CCC[NH+]1CC(=O)N[C@H](c1ccccc1)C1CC1
",-0.2135,0.702271093417,4.355598729794703
"Cn1cc(C[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cn1
",2.3268,0.85978952073,2.6428817630937083
"Cc1nc(C(C)C)sc1C(=O)NCc1ccc(OC(F)(F)F)cc1
",4.4035199999999985,0.8248985636380001,2.2321939874219705
"CSC[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.7988,0.845705556284,2.5639214496624234
"O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC[NH+]1CCCCC1
",2.7224,0.5800758008420001,6.1056043544416605
"Cc1cc2c(cc1C)O[C@H](C(=O)N(C(C)C)C1CCC1)C2
",3.39644,0.835615767643,2.9806665294082086
"COC(=O)c1[nH]c(C)cc1NC(=O)c1ccc(-n2nc(C)nc2C)cc1
",2.55956,0.7005106121889999,2.4699467971559703
"Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCN(C)c1ccccc1
",1.79732,0.7303631539550001,2.1723707360348943
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCCC1[NH+]=c2ccccc2=[NH+]1
",-1.13638,0.549413283916,3.574818861246305
"c1ccc2oc(-c3nnc(-c4ccncc4)o3)cc2c1
",3.5448,0.539941742463,2.163806564622206
"Cc1cccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1
",2.39242,0.8838494041930001,2.6981584168742803
"Cc1oc(C)c(S(=O)(=O)N2C[C@@H](C)[C@@H](C)C2)c1CO
",1.66524,0.925203585597,3.54614206544405
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)c2cccc(N3CCCNC3=O)c2)CC1
",1.5467,0.885469851108,3.0061228003567453
"CCOc1cccc(-c2nn3c(C[NH+]4CCCCCC4)nnc3s2)c1
",2.2104,0.761849332632,3.478439801665208
"O=C1NC(=O)[C@](Cc2ccccc2)(C2CC[NH+](Cc3cc(C[NH+]4CCCC4)cs3)CC2)N1
",0.5426,0.470751070557,4.954187890238373
"O=C(Cn1c(=O)[nH]c2ccccc21)NCCCc1nc2ccccc2s1
",2.6883,0.5128382448100001,2.2234390036337017
"CC(C)(C)CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
",3.3288,0.867659248829,2.681990376448136
"Cc1cc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)[nH]n1
",2.78882,0.6711694110699999,2.504778987065881
"O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)o1
",4.2568,0.614299642097,2.0017319544882586
"CC[NH+](CC)C[C@H]1CCN(C(=O)Cc2nc(-c3cccs3)oc2C)C1
",2.02722,0.8238721060940001,3.842006094744972
"CCOC(=O)[C@]1([NH2+]C(C)C)CCC[C@H](n2cncn2)C1
",0.6669,0.819383485639,4.433589181047234
"Cc1cccc(Nc2ncnc(N(CCC#N)CCC#N)c2N)c1
",2.74458,0.8010127629420001,2.6321330302343617
"COc1cc2c(cc1OC)[C@H](c1cccc(F)c1)[NH2+]CC2
",2.0518,0.942234370563,3.4720705375053753
"Cc1nn(C)c(Cl)c1[C@H](O)C[C@H]1CCCc2ccccc21
",3.92552,0.901607386681,3.354917900109198
"C[NH2+][C@H](Cc1csc(C)n1)[C@H]1CCO[C@]2(CCSC2)C1
",1.85812,0.92800199301,5.362382037327231
"CCCCn1c(SCC(=O)N(C)C2CCCCC2)nc2cc(C)[nH]c2c1=O
",3.71632,0.561454664948,2.5950575407853904
"CCC[C@H]1CCC[C@]2(CC1)C[NH+]=C(N)N2C1CC1
",0.9789,0.79522068433,4.7893443066136125
"COc1ccc(N)cc1-c1n[nH]c(C(C)C)n1
",2.1859,0.7975334917710001,2.3746898224297546
"O=C(Nc1ccccc1F)N1CC[C@H](C[NH+]2CCCCC2)C1
",1.7483,0.883507203004,3.7393319569522703
"C[C@H](NC(=O)CCc1ccc2c(c1)n(C)c(=O)n2C)c1ccc(N2CCCCC2)cc1
",3.6773,0.6438805784430001,2.6866190122839946
"Cc1nc(CC(=O)NCc2c(O)ccc3c2CCCC3)cs1
",2.89482,0.904060872561,2.416191489054889
"C=CCC[C@@H](C)[NH+]1CCC(n2cccn2)CC1
",1.4576,0.7732933214640001,4.672374990279538
"CC(C)N(C(=O)C[NH+]1CCC[C@@H](C(=O)NCC(F)(F)F)C1)C(C)C
",0.6052,0.749596238595,4.408286409426034
"O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)[C@@H]1CC12CCOCC2
",2.4381,0.909463748322,3.4940026455817828
"Cc1nc2ccc(N(C)CCCN3C(=O)CNC3=O)cc2s1
",1.98282,0.860817778159,2.5842174018517685
"CNC(=O)[C@H](C)CN(C)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C
",1.60822,0.902102492444,3.1073843874633957
"CCC[C@H]1C(=O)NCC[NH+]1Cc1cc(Cl)ccc1O
",0.7290000000000001,0.7760999683740001,4.4480194471566765
"O=C(NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1)C1CCCCC1
",3.6679,0.702482240746,2.348230695565832
"CCN1CCO[C@H](COc2ccc(N)c(C)c2)C1
",1.67672,0.8326501608600001,2.6294723430651192
"Cc1noc(C)c1CNc1oc(-c2ccco2)nc1C#N
",3.02322,0.7766179313600001,2.765254389662939
"C[C@H](Cc1ccc(Cl)cc1)N(C)S(=O)(=O)c1ccc(C#N)cc1
",3.4633800000000003,0.812925909655,2.4900384482887983
"O=C(c1ccncc1Cl)N1CCN(C(=O)C2CC2)CC1
",1.4294,0.8372490204530001,2.0091179931936343
"Cc1ccc2ncnc(N[C@H]3CC(=O)N(C(C)C)C3=O)c2c1
",1.88602,0.881238539879,2.8570004508047284
"Cc1oncc1C(=O)NCc1cc2n(n1)CCC[NH+](C1CCCCC1)C2
",1.23082,0.8721407160060001,4.270508673743343
"CCOc1ccc2c(c1)C(=O)N[C@@H](c1cnc(-c3ccsc3)s1)N2
",4.1244,0.7090171759980001,3.296173677107179
"O=C(Cc1ccsc1)N1CCC[C@@H](CNS(=O)(=O)Cc2ccccc2)C1
",2.6488,0.7849203899259999,2.7286962526907117
"COc1ccc(-n2c(=S)[nH]c3cc(C)cnc32)c(C)c1
",3.70853,0.709465384049,2.370952608578252
"CC[C@H](C)[NH+](C)CCNC(=O)Nc1ccc(F)c(-n2nnnc2C)c1
",0.54452,0.693419563466,4.000921468464068
"COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1CC(=O)Nc1ccc(F)cc1)n2C
",3.73892,0.398325510444,2.45208551768874
"Cc1cc(NC(=O)C(=O)N2CCC[C@@H]2COc2ccccc2)c2ncccc2c1
",3.5517199999999995,0.6764031036839999,2.764287772660364
"O=C(Nc1ncccc1Br)c1ccc([N+](=O)[O-])c(O)c1
",2.7102,0.65811171808,2.1838402709159137
"COc1ccc(CNC(=O)Cc2ccc3c(c2)OCC3)cc1
",2.489,0.921199753284,1.877441386032912
"Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)no1
",3.50392,0.5989287003830001,2.893457398606188
"CO[C@@H]1C=C[C@@](CNC(=O)[C@@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)(OC)O1
",0.8965,0.676862147995,4.087672217017227
"CC1=C[C@H](NC(=O)CS[C@@H]2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)N=N1
",2.58492,0.5497265864459999,4.039387100320133
"C[C@@H](c1ccco1)N(C)C(=O)[C@@H](C)Sc1ccccc1
",3.9798,0.753455074645,2.936918851376904
"Cc1n[nH]c(C(=O)N[C@H]2CCCC[C@@H]2O)n1
",0.14642,0.683695533399,3.49739021265248
"CCc1noc(CC)c1CNC(=O)N[C@H]1C[C@@H]1c1ccccc1F
",3.2938,0.838656386557,3.4020982064525374
"COc1ccc(CNC(=O)c2cc3c(=O)c4ccccc4oc3o2)cc1OC
",3.4864,0.558174378993,2.2905602369703537
"CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(OCc2c(C)noc2C)cc1
",5.45124,0.3870694334800001,2.4158190882177824
"C[C@H](c1ccccc1Cl)N(C)C(=O)Nn1cnc2ccccc21
",4.0462,0.759646443336,2.799066985905027
"CN(CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)c1ccccc1
",1.5616,0.936910605472,2.610939042330191
"C[NH+](C)C1CCN(C[C@@H]2CCCC(C)(C)[C@H]2[NH3+])CC1
",0.0321,0.766017754956,4.957289024023932
"C[C@@H](NC(=O)Nc1ncnn1C)c1cccc(-n2cccn2)c1
",1.8835,0.7744484559039999,3.0294785082288573
"Cc1cccc2c(=O)n(Cc3ncoc3C(C)C)cnc12
",2.86462,0.7356410955120001,2.7002798655429903
"CC[C@@H](CO)NC(=O)Cc1ccc(NC(=O)c2ccc(F)cc2O)cc1
",2.2132,0.610047055189,2.4856979449984045
"O=C(/C=C/c1cccc(Cl)c1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",4.3919,0.761069537464,2.7775307142291736
"C[C@H](CS)COC1CCOCC1
",1.7479,0.685933388777,3.2735713291597754
"Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Br)ccc1Br
",4.2290199999999984,0.535808406617,2.126086590563551
"Cc1cc(C)cc(OC(=O)[C@H](C)S(=O)(=O)c2ccc(F)cc2)c1
",3.21034,0.4811733322899999,2.6089604617591977
"CCOc1ccc(N2C(=O)N(Cc3ccc(F)cc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",3.4856,0.6552886511980001,3.2129387955775113
"Cc1cc(C)cc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1
",0.99934,0.7909817828740001,3.0972219555682123
"CC1(C)CC2=C3C(=O)N(CCCO)C(=O)N=C3S[C@H]2CO1
",1.3404,0.860123319984,4.1828108823329595
"CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)N[C@H]2CCCC[C@@H]2C)cc1
",3.0934,0.784805721375,2.8635343253593586
"O=C([O-])c1cc2ncoc2cn1
",-0.4137,0.591713050431,3.5513732356159817
"CC(=O)c1cnc(NC[C@@H]2OCCc3ccccc32)nc1C
",2.71352,0.874955430834,2.9256901643698523
"Cc1cc(C)cc(CSC[C@@H](C)CCl)c1
",4.4115400000000005,0.660086032837,2.8198819683349083
"[NH3+]CCn1nc([C@@H]2CCN(C(=O)CCc3cccc(Cl)c3)C2)c2cccnc21
",2.2753,0.69273517199,3.3193653164367234
"O=C(Nc1n[nH]c(-c2cccs2)n1)c1cccs1
",2.847,0.7668466936849999,2.377900186514412
"COc1cccc(CNC(=O)NCC[NH+]2CCC(C)CC2)c1O
",0.5148,0.628920438285,3.4415551575892183
"COCCN1C[C@@H](C(=O)NCc2cnn(C(C)C)c2)CCC1=O
",0.9652,0.822988333281,2.9260351515855003
"O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
",2.3188,0.694381932066,2.9780893877869667
"COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)cc1OC
",2.92632,0.665495892754,2.975503076508229
"CCn1/c(=N/C(=O)c2ccc(C)nc2)[nH]c2cc(Br)ccc21
",3.19632,0.752538589374,2.832447674804623
"O=C(NCCc1cccc(F)c1)[C@@H]1CCCCN1C(=O)c1ccccc1
",3.1793,0.883586599866,2.2702611757676348
"Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH2+][C@H]1CCS(=O)(=O)C1
",1.45214,0.876809736104,3.712509927722236
"Cn1ncc2c(C(=O)Nc3ccc(Br)cc3F)cc(-c3ccccc3)nc21
",4.7892,0.491113393752,2.1020852025972623
"Cc1nccn1-c1ccc(NC(=O)[C@@H]2CC(=O)N(CC(C)C)C2)cn1
",2.01872,0.906562559496,2.895241559843255
"C[C@@H](C1CC1)N(C(=O)c1ccc(N(C)C)c(F)c1)C1CC1
",3.2948,0.8161730427539999,2.8790681199229566
"Cc1noc(C)c1CO[C@H]1CN(Cc2cccnc2)CC(=O)N(CC(C)C)C1
",2.5720400000000003,0.726650068924,3.1197853964973086
"CC[C@@H]1CC[C@H]([NH+](C)CCC(F)(F)F)C1
",2.0322,0.7485681957889999,4.935813876027249
"O=C(C/C=C/c1ccc(F)cc1)Nc1c(F)cccc1N1CCCC1
",4.607,0.8226301084219999,2.2353108515612594
"Cc1n[nH]cc1C[NH2+][C@@H]1CCCC1(C)C
",1.36022,0.782174998809,4.865752673239758
"C[C@H]([NH2+]Cc1cccc(OCC#N)c1)[C@@H](C)c1ccccc1
",2.84458,0.847528057092,3.623383556029367
"CC(C)Oc1ccc2c(C(=O)NCC(=O)N3CCCC3)cc(=O)oc2c1
",1.9324,0.8300503890719999,2.225556781349857
"Cc1nc([C@@H]2C[NH+]3CCN2CC3)sc1C[NH2+]C(C)(C)C
",-0.43138,0.824254075995,6.059070273944613
"CC(C)C[C@](C)([NH2+]Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(N)=O
",-1.6862,0.615538782932,4.0804237869972875
"Cc1cc(C)c(-c2nnc(-c3ccccc3)o2)c(C)c1
",4.32886,0.662408258614,1.971090694176862
"C/C(=C(/F)C(=O)[O-])c1cccc(-n2cnnn2)c1
",0.1127,0.7378587698829999,3.0327572721457603
"CC[C@H]([NH2+]CCCc1c(C)nn(C)c1C)c1ccc(Cl)cc1
",3.33764,0.765815198349,3.62486047602541
"N#Cc1ccc(NC(=O)NCCCCn2cc[nH+]c2)cc1Cl
",2.42918,0.801557322846,3.2084134670768663
"COC(=O)c1ccc(NC[C@@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)nn1
",-0.1066,0.654295227823,4.3252554549384366
"CC(C)CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccco1
",3.1352,0.757285448745,3.4028006951403205
"COc1ccc2c(c1)[C@H](NC[C@@H]1C[NH+]3CCN1CC3)CCCO2
",0.0812,0.847150191711,5.006545012288012
"Cc1oc(C)c(S(=O)(=O)[N-]n2c(C)ccc2C)c1C(=O)[O-]
",1.2039799999999998,0.8534319091249999,4.003763060991609
"Cc1ccc([C@@](O)(CC(=O)Nc2ccc(F)nc2)C(F)(F)F)o1
",2.90082,0.661236674233,3.162516293024707
"CCc1nc(C(=O)N2C[C@H](C(N)=O)CC[C@H]2C)n[nH]1
",0.0931,0.82947689545,3.4889949411836936
"Cc1cc(C)nc(SCC(=O)NC[C@H](C)Sc2ccccc2)n1
",3.48254,0.6001950893720001,2.7245065125322463
"Cc1noc(C)c1CCC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12
",4.63754,0.664299777174,3.62788038908539
"[NH3+]CC1CCC(C[NH2+]Cc2ccc(Br)s2)CC1
",1.6223,0.835632422021,4.207636754525014
"C[NH+]1CCCN(CC[C@@H]2CCC[C@@]2(CO)[NH2+]C2CC2)CC1
",-1.1461,0.610902786933,5.689601300732424
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1
",0.2268,0.5799097943689999,3.1967688320200978
"C[C@H](CC1CCCC1)C(=O)NCC1([O-])CCC1
",1.602,0.7976519212109999,3.5036053319743186
"C[C@@H](CC(=O)OCc1cnn(C)c1)c1ccccc1C(F)(F)F
",3.6759,0.766123691069,2.840950536200884
"Cc1ccc2oc(C(=O)N3CCOC[C@@H]3CC(C)C)cc2c1
",3.62832,0.846675781368,2.8634978921259666
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)O[C@@H](C)[C@H]3CCOC3)c2C)n1
",2.40668,0.764027877755,3.491293534460116
"C#CCN1C[C@@H](CC)N(CC#C)C[C@@H]1CC
",1.4276,0.66542378561,4.163770212652478
"CCc1noc(CC)c1CC(=O)Nc1ncc(C)s1
",2.74552,0.908601716794,2.750576955135548
"Cc1nccn1-c1ccc([C@H](C)NC(=O)c2cc3c(cc2O)OCO3)cc1
",3.10602,0.7325561041769999,2.7906276341559817
"Cc1c(C#N)c(=O)oc2cc(O)ccc12
",1.6787,0.663113452449,2.3791207360647046
"Cc1cc(S(=O)(=O)N2CCC[C@H]2CO)sc1C
",1.51034,0.918153186823,2.953963298244865
"Cc1cccn2cc(C[NH2+]Cc3cccc4ccccc34)nc12
",3.05952,0.610264564454,2.98356918473854
"CC(C)(C)C[C@H](CO)NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N
",1.36158,0.71666220359,3.6541682715930417
"CCC[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(OC)cc3)c2C(N)=O)C1
",3.5614,0.714007203243,2.7945102635266106
"C=CCNC(=O)c1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(C)n3)CC2)cc1
",1.7824400000000002,0.7606810285979999,2.9474397808082795
"O=C(NNc1ccc(-n2cccn2)nn1)Nc1cccc(Cl)c1
",2.4643,0.638429012399,2.4136476949026497
"CN[C@]1(C#N)CC[C@@H](Oc2ccc(C)cc2)C1
",2.4081,0.8670673740520001,3.3029258191447037
"COc1ccc(NC(C)(C)C2=N[C@@H](C(=O)[O-])CS2)cc1
",1.1495,0.892461754464,3.6811746705066
"O=C(NCCc1ccc[nH]1)c1cc(=O)[nH]c2c(Br)cccc12
",2.5912,0.667160157908,2.5249365439999436
"O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)N1CCN(c2cccc[nH+]2)CC1
",2.9453,0.452253272183,2.9229696168266917
"CN(Cc1nc2ccccc2s1)[C@H](C(N)=O)c1ccccc1
",2.9547,0.7804614566779999,2.5399517028313903
"CCN(CCC(=O)OC)C(=O)/C=C/c1ccco1
",1.7044,0.574605695409,2.378122195222684
"C[NH+](C)C[C@H]1COc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C
",1.6943,0.727463843765,3.7305818375220383
"O=C(NCc1ccncc1)c1cn(Cc2ccccc2)c2ncccc12
",3.4096,0.592357891774,2.063527591361762
"Cc1cncc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)c1
",2.18182,0.92389962945,2.4958958296605083
"COc1ccc(Br)cc1CN(C)C(=O)c1ccc(-c2cccs2)[nH]c1=O
",4.1467,0.632621921223,2.367912313488951
"COc1ccc(C(C)=O)cc1CC(=O)OCC#Cc1ccccc1
",3.0352,0.476880973029,2.1746255641710146
"CC1(C)CC[C@@](C#N)(Cc2ccncc2Cl)C1=O
",3.17658,0.8107197879970001,3.5723115895329367
"N#CCc1ccc(S(=O)(=O)NC2(c3cccc(F)c3)CC2)cc1
",2.85938,0.909428855862,2.386175349896911
"Cn1cc[nH+]c1CN1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1
",3.3437,0.6822414164139999,3.2282400806306213
"CCOc1ncccc1NCc1ccc(Br)c(C)c1
",4.16332,0.8627738405959999,2.0514797127552864
"Cc1cscc1C[NH2+][C@H]1C[C@@H](C)CC[C@@H]1C
",2.94462,0.8259734451880001,4.830102309494742
"C/[NH+]=C(/NCCc1nc(C(C)C)no1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",-1.2853,0.512630124248,3.700161700090048
"CCOCCCn1c([O-])c2cc(Br)ccc2nc1=S
",3.02849,0.612309473474,2.9141052570223405
"Cc1cc(C)c(NC(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)c(C)c1
",1.81256,0.7949200874969999,2.236972786166957
"Cc1cccc(OCCCCC(=O)N2CCC(C(N)=O)CC2)c1
",2.26802,0.7854833556949999,1.9205977611395149
"Cc1[nH]c(=O)ccc1C(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1
",2.44572,0.7589096450239999,2.9196513296137887
"O=C1C(=Cc2ccccc2)SC(=S)N1C(=O)c1ccc(F)cc1
",3.8673,0.456152541605,2.139341429778568
"COc1ccc(C[NH+]2C[C@H]3[C@@H](C2)OCCN3C)cc1OCCCC#N
",0.47548,0.742761559683,4.434286224169205
"CCS(=O)(=O)CCN(C)C(=O)c1cc2cccc(OC)c2o1
",1.9481,0.815658458406,2.4306741264175247
"Cc1[nH+]ccn1[C@@H]1CCCN(C(=O)[C@H](C)n2c(C)ccc2C)C1
",2.45366,0.8574451085789999,4.218105019893367
"Cc1ccc2ncc(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)n2c1
",1.85402,0.7387305030820001,4.124496351353113
"CCC(CC)[NH+](C)CCS(=O)(=O)c1cccc(Br)c1
",1.9261,0.82179121595,3.944248847023061
"Cc1cc(NC(=O)C(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)no1
",0.5370199999999999,0.6178323965879999,3.1288237698933656
"C[C@@H](C(=O)N1CCc2ccccc21)N(C)Cc1ccc(C(F)(F)F)cc1
",4.115,0.786143298548,2.5932440988445578
"CCc1ccc([C@@H](C)[NH2+][C@H](C)c2nc(-c3ccncc3)cs2)s1
",4.2146,0.698562945721,3.964935636152108
"Cn1cc(C=C2C(=O)c3ccccc3C2=O)c(-c2ccccc2Cl)n1
",4.2031,0.4944367613090001,2.2904425687876935
"Cc1ccc(-c2nc3n(c2CNC(=O)c2c(F)cccc2Cl)CCS3)cc1
",4.686719999999998,0.659069716196,2.5003293584414177
"CSCc1cccc(NC(=O)CCn2ncc3cc(C)ccc32)c1
",4.23652,0.701292781574,2.180400696966606
"O=C(c1nc(Cl)ccc1Cl)N1CCC[C@H]1c1nnc2ccccn12
",3.4084,0.6425486985559999,2.929458951832455
"COC(=O)[C@H](S[C@@H](C)CCO)C1CC1
",1.4421,0.692249913741,3.7075316369256
"COc1ccc(CCC(=O)N(C)Cc2ccc(Br)cc2)cc1OC
",4.0575,0.687496756613,1.8301602437144735
"Cc1nn(CC(=O)Nc2ccc(C(N)=O)cc2F)c(C)c1Cl
",2.03004,0.905595175168,2.08470067139797
"NC(=O)C[NH+](Cc1ccccc1)[C@H]1CCC[C@H](C2CC2)C1
",1.5256,0.8264634282969999,4.269311300732426
"CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(O)c1
",2.9872,0.904984937983,2.688795162597432
"CC(=O)C1=C(C)C(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)=N[C@@H]1C
",1.3327,0.812892743854,4.855554072381889
"CCC(=O)NCc1[nH+]c2c(n1C)CN(C(=O)c1cc(F)cc(F)c1)CC2
",1.3421,0.90060891123,3.3977025663867386
"COc1ccc(Cl)cc1C(=O)N1C[C@H]2CC[C@@H]1C[NH+](Cc1ccncc1)C2
",2.0631,0.878450474966,4.844882835063727
"CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)CCCC2
",2.1006,0.867151273898,2.1796606520947126
"CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ncccc2[N+](=O)[O-])C1
",2.1068,0.6184728464370001,3.693229500352423
"Cn1nc(-c2ccncc2)c(-c2ccccc2F)c1N
",2.8704,0.771185127039,2.194861544379292
"COCCn1nc(C(=O)NC2CCCCCCC2)ccc1=O
",1.7324,0.905795281887,2.1126134670768657
"Cn1nc(-c2cccs2)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",4.6960000000000015,0.430107916031,2.291725408517049
"CCS(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21
",2.9822,0.8606058615119999,2.053472554857961
"COc1ccc(-n2c(=O)[nH]c3cc([C@@H]4N[C@@H](c5cccc(OC)c5OC)NO4)ccc3c2=O)cc1
",2.5266,0.388321010109,3.622100877016552
"CC(C)(C)c1ccc(NC(=O)COc2nncc3ccccc23)cc1
",3.9448,0.757415041389,2.106431084497336
"C[C@@H](Nc1ccc(C#N)cn1)C(=O)NC1CCCC1
",1.81248,0.8690513336200001,2.6763263734182345
"CCS(=O)(=O)NCCNC(=O)c1scnc1C1CC1
",0.6896,0.73820877804,2.7737610737020315
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cc(Cl)ccc1N1CCCCC1
",4.6856,0.6797855045919999,2.32456062667932
"Cn1cnnc1[C@@H]1CCCN(c2ncnc3ccc(F)cc23)C1
",2.2814,0.727748485476,2.9506844053168417
"CCCc1c(C(=O)[O-])nnn1-c1cccc(C(F)(F)F)c1
",1.6021,0.866891556434,2.7248452398653686
"Cc1csc(CSc2ccc(N)cc2F)n1
",3.46512,0.658576421503,2.393274629194485
"COCC[NH2+]CC(=O)NC1CCCCCCC1
",0.4253,0.678728521264,3.1164439758750935
"C[C@@H](Oc1ccccc1)C(=O)NNC(=O)OC(C)(C)C
",2.0098,0.8344998613600001,2.342270148362079
"Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3cccc4c3OCCCO4)C2)nc1
",1.98492,0.853336271787,4.0672763738992685
"COCCCNC(=O)c1ccc2[nH]cnc2c1
",1.3292,0.773977358838,2.0964006477746224
"COCc1nc(OC)c2c(C)c(C(=O)N(C)C[C@@H]3CCN(C(C)=O)C3)sc2n1
",2.09512,0.733374957809,3.1761010251724313
"COC(=O)c1cc(CSc2csc(C(=O)[O-])c2)oc1C
",2.09192,0.6237613924459999,3.145339851335493
"CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
",2.0476,0.7833028679440001,2.3168048079918684
"Cc1cc(NC(=O)[C@@H](C)n2cncn2)ccc1N1CC[NH+](C)CC1
",0.12092,0.858284432687,3.764229992556437
"Cc1cc(C)n2c(C[NH+]3CCC[C@H](CNC(=O)c4ccccc4)C3)cnc2n1
",1.57104,0.714861957302,4.111944666582194
"O=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1O)C[C@@H]1CCCO1
",4.6241,0.743305687929,2.6653265844233065
"O=C1CCCN1CC[C@H]1CCCCN1C(=O)c1ccc(-c2nc[nH]n2)cc1
",2.4789,0.8793617208840001,3.1909706101673123
"CC(C)c1ccc(CCC(=O)Nc2ccccc2C(N)=O)cc1
",3.4802,0.8382263541570001,1.7011001095122964
"C[C@@H](Nc1ccccc1Cl)c1ccoc1
",4.1061,0.81233695215,2.5778626655730084
"O=C1OCCN1c1cccc2c1CCN(Cc1cccc(F)c1F)C2
",3.4797,0.835830757286,2.448107005407412
"NC(=O)C[NH+]1CCC[C@@H](C(=O)NCCOc2cccc3cccnc23)C1
",-0.49,0.605377876972,3.9436730729216545
"COCCN(CCC#N)Cc1cc2cc(F)ccc2o1
",2.93398,0.7728532441670001,2.4710874553104656
"O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@H]1COc2ccccc2O1
",2.7436,0.805539467995,3.331473914933272
"C[NH2+][C@@H]1CC[C@H](SC[C@@H](C)CO)[C@H]1C
",0.7083,0.7252984290979999,5.297824883193832
"COC1CCN(C(=O)N[C@@H](Cc2ccc(Cl)cc2)c2ccccc2)CC1
",4.4442,0.805957330267,2.4621910219214804
"CCNC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(OCC#N)cc2)C1
",1.97688,0.806481247623,2.7197753255142025
"O=C(OC1CCN(CC(F)(F)F)CC1)[C@H]1C[C@@H]1c1ccccc1F
",3.4991,0.604029566056,3.149748800766037
"C[C@H](NC(=O)C1CCC1)C(=O)NC(C)(C)C
",1.2059,0.768802448255,2.3385704956110303
"C[C@@H]1C[C@H]1NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
",2.2128,0.897714529041,2.883596603813148
"COC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)n3ccccc3n2)c1C
",1.7830400000000002,0.72097972376,2.41204872023289
"N#CCc1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)c1
",2.86408,0.6733251489309999,2.0158773741257647
"CS[C@H]1CC[C@@H](NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1
",3.054,0.903453755013,3.3282604791062886
"COc1cccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c1
",1.1674,0.7688660458200001,2.124663346976444
"C[C@]1(CN[C@@H](C[NH3+])c2ccc(Cl)c(Cl)c2)CCCO1
",2.4351,0.877404825851,3.9908298970841067
"Cc1cccc(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1O
",2.16112,0.907719016545,3.042060897635504
"CC(C)Oc1ncccc1CNC(=O)N1CCOC[C@@H]1C1CC1
",2.1892,0.906170314499,2.999367577621003
"COCCN(Cc1ccoc1)S(=O)(=O)c1ccc(Cl)cc1
",2.7703,0.7788906582260001,2.21873175602539
"COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)N1CCc2cc(C)ccc21
",3.35172,0.8343173767700001,2.5411644173727663
"COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21
",4.2432,0.443226805372,3.2106128704360892
"COCC[NH+]1CCC[C@H]1CNC(=O)Cn1ccc(=O)n(C)c1=O
",-2.6431,0.604185996968,4.499088914124135
"C[C@H]1CN(C(=O)N(C)C)C(C)(C)CO1
",1.1673,0.595083958358,3.4618644258422666
"Cc1c(Cl)cc(NC(=O)C(=O)NC[C@H](C)C#N)cc1Cl
",2.5162,0.8399309407979999,2.845095499111956
"C[C@H](C(=O)Nc1ccc2c(c1)OCO2)n1nc(-n2cccn2)ccc1=O
",1.3574,0.7682854747750001,2.920061175767636
"Cc1ccc2nc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)cn2c1
",2.70522,0.548668723475,3.035501087285132
"C1CC[NH2+][C@@](C2CC2)([C@H]2CCOC3(CCCC3)C2)CC1
",3.012,0.816562056399,5.00416667923424
"O=C(CCc1ccccc1)N1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21
",3.1873,0.830237410919,2.6173260741774977
"O=C(NCc1ccc(F)cc1)c1cnc2c(ccn2C2CCCCC2)c1
",4.6106,0.7129892824330001,2.219441837641797
"Cc1cc([C@@](C)(O)CNC(=O)CCCc2cc(F)ccc2F)c(C)o1
",3.52124,0.783739329477,3.0673296464625164
"CC[C@@H](C)NS(=O)(=O)[C@H]1CON(C)[C@@H]1c1ccccc1Cl
",2.3446,0.899791014531,3.618624661056312
"CN(C)C(=O)[C@H]1CCCN(C(=O)c2cnc([C@@H]3CCCO3)s2)C1
",1.935,0.8503440641680001,3.382344350514668
"Fc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nnnn21
",3.6119,0.7601516259469999,3.3997588696350416
"COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2cccnc2-n2cccn2)cc1
",2.4325,0.602916700545,2.735198576314541
"CC1(NC(=O)Cc2ccc[nH]2)CCCCC1
",2.3962,0.807142245571,2.688171217823248
"Cc1noc(Cl)c1CC(=O)NC1CC[NH+](CCOC(C)C)CC1
",0.76742,0.7790230704440001,3.882109484512295
"C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCc3ccccn3)ccc2S1
",2.3829,0.871160958213,2.9155564631446715
"CN(CCS(C)(=O)=O)C(=O)Nc1ccc(F)c(C#N)c1
",1.20568,0.915322914917,2.3917779144045017
"C[NH+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccccc1Br
",3.7328,0.655878502002,3.484940147316633
"COC(=O)[C@@H](O)C1CCN(C(=O)c2nc(C3CC3)n3ccccc23)CC1
",1.5978,0.847874283989,3.099903266389342
"CC[C@](C)(NC(=O)c1c(Cl)cccc1Cl)C(=O)[O-]
",1.6418,0.923488575239,3.1008680877459707
"Cc1cccn2nc(N[C@H]3CC[C@@H](C)C[C@@H]3C)nc12
",3.27432,0.8835336098100001,3.5427320084401583
"Nc1c(NCCCN2CCOCC2)ncnc1Sc1cccc2cccnc12
",2.8924,0.461700054407,2.556199574319754
"CCC[C@@H](C)[C@H]([NH2+]CC)C(C)C
",2.0305,0.634203670447,4.575251388042012
"CC[C@@H](C)CN(CC)C(=O)[C@@H]1CC[C@H](C[NH3+])O1
",0.6705,0.758541509611,4.319684094916733
"O=C(NCC1([NH+]2CCSCC2)CCCC1)N1CCC1
",0.3462,0.802063816841,4.113562509958083
"COc1cccc(N2C[C@H](Cc3ccccc3)N(C(=O)CC[NH+](C)C)CC2=O)c1
",1.0163,0.770931455977,3.3800875046357057
"CC[C@@H](C#N)Oc1cccc(CNC(=O)Nc2cncc3ccccc23)c1
",4.2374800000000015,0.6606023632169999,2.836569269443771
"CCOC(=O)c1c(N)sc2c1CCSC2
",2.2963,0.811133191131,2.7521781737489714
"CN1CC[C@@H](NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)C1=O
",1.0171,0.869199839413,2.9705103376897184
"Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)c(C)o1
",4.02084,0.884870039922,1.9823329944184012
"CCn1c(C)nc2cc(-c3nnc4n3CCCCC4)ccc21
",3.34952,0.714630259393,2.363376482186757
"CC(C)c1ccccc1N1C[C@H]2CCC[NH+]2C[C@H]1C
",2.0658,0.857926970995,4.614442264850415
"Oc1cc(F)cc(-c2cc(F)cc(Cl)c2)c1
",3.9908,0.771077909297,2.081011762061617
"O=C1c2ccccc2[C@@H]2OC[C@@H](Cc3ccccc3)N12
",2.7825,0.830331050788,2.985499071157125
"CC(=O)Nc1ccc(OCCO)c(OCCO)c1
",0.3872,0.66990822398,1.8973366567611445
"Fc1ccc2c(c1)[C@H]([NH2+][C@@H](C[C@H]1CCOC1)c1ccccc1)CCO2
",3.3806,0.886454932138,4.07366423872222
"CN(C(=O)c1cc(C#N)cs1)C1CCC1
",2.24428,0.7686733809540001,2.625322237002789
"CN(C)C(=O)Cc1ccccc1NC(=O)CNC(=O)NCc1ccc(F)cc1
",1.8943,0.6830057318420001,2.028581509159704
"CCc1ccc(C[C@]2(O)CCCC(C)(C)C2)[nH+]c1
",2.9369,0.868653421666,4.263702496911273
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
",1.1585,0.652743474353,3.901775414556475
"CC(=O)c1ccc(NC(=S)N(Cc2ccncc2)C2CCCCC2)cc1
",4.8159,0.579895976125,2.1647414894636596
"Cc1ccc(CNC(=O)[C@H](C)Oc2ccccc2)s1
",3.14022,0.897770730906,2.2899648349566992
"Cc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1C
",2.2031400000000003,0.913246021158,1.6740727702297402
"CCC(C)(C)[NH2+]CCOc1cccnc1C
",1.52082,0.749688932238,3.4511516222014786
"CCOC(=O)[C@@H]1CCC[C@@]12CC[NH2+]C2
",0.3031,0.663692350458,5.132618855454107
"CC(=O)N1CC[C@@H](CN(C)C(=O)c2ccoc2CN2c3ccccc3C[C@@H]2C)C1
",3.1712,0.769230598766,3.363076715110552
"CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccncc1
",2.9455,0.796618795758,1.874226115026808
"CCC[C@@H]1Nc2[nH+]ccc(C)c2NC1=O
",1.34182,0.775317863187,4.450219706206793
"Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCC(=O)NC1
",2.69232,0.832938736606,2.8091278715597063
"CC[NH+](CC(=O)Nc1c(C)cccc1C)Cc1cccc(-c2ccncc2)c1
",3.4089400000000003,0.6523405475999999,3.383089269428175
"CN(c1ccccc1C(N)=O)S(=O)(=O)/C=C/c1ccc(Cl)cc1
",2.8758,0.892830963079,2.317498014732076
"C[C@H]1CC(N2CC[NH+](C3CCCCC3)CC2)C[C@@H](C)O1
",1.4756,0.8336383004729999,4.833025916009996
"CCCc1n[nH]cc1C(=O)N1CCC[C@@H]1c1nc2ccccc2n1C
",3.2262,0.7823062265270001,3.1945273840190778
"NC(=O)CONC(=O)Cc1cccc(OC(F)(F)F)c1
",0.6608,0.767125456456,2.3780029748786173
"C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4=[NH+]CCC4)cc3)cc2C1=O
",0.2721,0.437771989981,3.0737878962420915
"CCCOc1ccccc1NC(=O)NC[C@H]1CCS(=O)(=O)C1
",2.0316,0.841563203848,2.600519232076339
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
",2.7066,0.7295919359440001,2.72324680948679
"C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1
",2.4253,0.5065577065820001,3.3999241625745107
"CC(C)[C@]1(C)CC[NH2+]C[C@@H]1c1ccccc1F
",2.5387,0.81100047535,4.329908122745359
"O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=[NH+]\c1cccc(F)c1
",2.2378,0.51286852005,3.1013272027823215
"CCC[NH+]1CCCC[C@@H]1C(=O)NCc1cnn(C)c1
",-0.1163,0.804235554515,4.477129655187642
"OCCOc1ccccc1C[NH+]1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1
",2.3832,0.624691527636,4.024218293105167
"CC(C)C[C@H](C)[NH2+][C@@H](CO)c1ccc(Cl)cc1
",2.3714,0.8062992364139999,3.927907717138015
"COc1ccc(C2=C/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1
",3.6018,0.472668898283,2.327405949069384
"CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
",-1.8362,0.548849189704,3.654957486771812
"COc1ccc(C(=O)NCC(=O)N2C[C@@H]3CCCC[C@H]3C2)cc1[N+](=O)[O-]
",1.9818,0.6415367670800001,2.9207978021102736
"CN(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1
",1.3623,0.271071820387,2.433679275431894
"O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1C[C@H]1CCCO1
",3.7091,0.501516575836,3.14225571699194
"N/[NH+]=C(/[S-])N[C@H]1CCS(=O)(=O)C1
",-3.3797,0.141013348479,4.843075882327196
"Cc1ccc([C@@H]2C(=O)NC(=O)C[C@@H]2c2sccc2C)cc1
",3.27884,0.8504794981139999,3.1939950839423155
"CN1CCc2cc(CNC(=O)C[C@H]3C(=O)NCC[NH+]3Cc3cccnc3)ccc21
",-0.3363,0.649173884737,4.111086109374823
"COC(=O)C[C@@H](C)NC(=O)Nc1ccccc1-c1cc(F)c(F)c(F)c1
",3.844,0.604391246437,2.6495024412064208
"CCS[C@@H]1CC[C@@H](NC(=O)Nc2cccn(Cc3ccccc3)c2=O)C1
",3.6923,0.7914845850560001,3.1211653806139616
"C[C@@H]1CC(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)C[C@@H](C)O1
",3.6713,0.8367474507610001,3.301294262110842
"CCN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F
",3.512,0.826234431331,3.0079933445975087
"C[C@@H]1C[NH+](Cc2ccccn2)CC[C@@H]1NC(=O)c1cc(C#N)cn1C
",0.51508,0.870191710101,4.5643215166935835
"COc1cccc(C2[C@@H](C#N)C(=O)NC(=O)[C@@H]2C#N)c1
",0.7147600000000001,0.810196746663,3.412348301926356
"COC(=O)[C@H](C)[C@H](C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
",1.5661,0.468471641201,3.228544337429314
"Cn1c(S[C@@H]2CCN(c3sccc3C#N)C2=O)nnc1C1CC1
",2.52328,0.849748598168,3.580780358686092
"CC/[NH+]=C(/NCCCn1nc2ccccn2c1=O)N1C[C@@H](C)C[C@@H](C)C1
",-0.0899,0.458413028705,4.024338544855127
"C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N[C@H]1C[C@H]1C)C2=O
",1.6478,0.782381176707,4.107754905382408
"Cc1cc(Cn2cccc2C[C@H](C)[NH3+])c2ccccc2n1
",2.56592,0.782403398459,3.1786197682746065
"C[C@@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1cc2ccccc2o1
",3.7609,0.5549447041619999,2.5264408522849418
"C[C@@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)Oc1ccc(F)cc1
",2.5134,0.478992215284,2.5041344763079785
"CCc1nn(C)cc1NCc1ccccc1OC
",2.6032,0.87726238715,2.2248326205620508
"Cc1cccc(-c2noc(N(/N=C/c3c(Cl)cccc3Cl)C(=O)[O-])n2)c1
",3.53562,0.490018292339,3.0222208487892672
"CC1(C)CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)C1
",3.1165,0.846510921856,2.5913385160182045
"CCOc1cccc2n[nH]/c(=N\C(=O)Nc3ccccc3)n12
",2.1939,0.7792722872939999,2.8783971552636785
"CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(C)c(F)c2)c(=O)[nH]c1=O
",2.80642,0.6130540152939999,2.4837748668438437
"COC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1
",4.6333199999999986,0.423109580152,2.1928277000011605
"CC(C)[NH2+]C[C@@H](C)[C@H](C)[NH+](C)Cc1ccco1
",0.2907,0.722277176873,5.436159680201013
"Cc1ccc(C(=O)N[C@@H](C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C(C)C)cc1
",2.4418,0.817035975909,3.0161177435052724
"O=C(CCc1ccco1)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
",2.7543,0.922712318515,3.2751741002280115
"Cc1ccc([C@@H]2CCCN2C(=O)C2C[C@H](C)O[C@H](C)C2)s1
",3.92362,0.8007206433390001,3.670168450425457
"COc1cc2c(cc1OC)C(c1cc(-c3cc(Cl)ccc3Cl)oc1C)=[NH+]CC2
",4.05312,0.671439461743,3.2003915758213775
"CCc1ccccc1OCC(C)(C)C(=O)NN
",1.6439,0.467803956627,2.3031946754860417
"CC[C@H](C)N1C(N)=[NH+]C[C@]12CCO[C@H](C)C2
",-0.5665,0.690284853576,5.501558037756756
"Cc1ccc(-c2nnc(COc3ccc4oc5ccccc5c4c3)o2)o1
",5.11642,0.431911953042,2.3261064125405837
"Cc1cc(C)c(CCNC(=O)CSCC(N)=O)c(C)c1
",1.48906,0.8078354296,2.2013927184683606
"COc1ccccc1[C@H]1CCCN1S(=O)(=O)Cc1ccccc1
",3.3621,0.827849515627,2.396163822914172
"Cc1cnc(C(=O)NCc2nnc(C)o2)cn1
",0.40644,0.842309638045,2.4285954279944018
"Cc1c(C(=O)NC2CCCC2)nnn1-c1cccc2c1CCN(C(=O)NC(C)C)C2
",2.72422,0.8067035386679999,2.5767200055888715
"CC1=C(C(N)=O)[C@H](c2ccc(Cl)cc2)n2nc(-c3cccc(Cl)c3)nc2N1
",4.0261,0.670428106436,3.101168708870741
"COc1ccc(-c2cccc(/C=C\C(=O)[O-])c2)c(Cl)c1OC
",2.7873,0.790844381882,2.5440017935045383
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC[C@@H]1CN(C2CC2)CCO1
",2.9019,0.916045981277,3.6987885721552094
"Cc1ccc(NC(=O)c2ccc(N(C)C3CCOCC3)nc2)cc1
",3.25752,0.922019229315,2.1510388240569083
"COc1ccccc1Cc1cccc([C@H]2CCC[NH+](CC(=O)Nc3nccs3)C2)n1
",2.5385,0.6118067226039999,4.065638427384997
"CC[NH+]1CCN(Cc2ccccc2CNC(=O)N[C@H](C)C2CC2)CC1
",1.0047,0.7003597249510001,3.7208990524914505
"C[C@H]([NH2+][C@@H]1CCOC1)c1cccc(OCC[NH+](C)C)c1
",-0.3768,0.7411193390559999,4.899411621764411
"CCCN[C@@H](Cc1[nH+]ccn1C)[C@@H]1C[NH+](C)CCN1C
",-1.4214,0.710625112088,5.866113970197188
"Fc1cc(Br)ccc1NC(=S)NCc1cccs1
",4.1363,0.786756070675,2.077971082100511
"CC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccc(F)cc3F)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1
",2.2998,0.843564487578,3.89994661205737
"Cc1cc(C)cc(NC(=O)C(=O)N[C@H](C)c2ccccc2Cl)c1
",3.77274,0.8165424394859999,2.38767361312396
"Cc1csc(CNC[C@H](C)c2nc3ccccc3o2)n1
",3.48602,0.7629347188410001,2.958959980369153
"COc1ccc([C@@H](C)NC(=O)CNC(C)=O)c(OC)c1
",1.0171,0.8266780809890001,2.32642143041336
"CC(C)OC(=O)[C@H](C)CNC(=O)N(C)Cc1ccc(F)cc1Cl
",3.2082,0.793877011936,2.7930814315350574
"CSCC[C@@H]1N=NC2=C1CN(C(=O)c1csc(C(C)C)n1)CC2
",3.954,0.7799745391830001,3.817432429692009
"Nc1nccnc1-c1nc2ccc(F)cc2s1
",2.4746,0.715440348523,2.362489815749504
"O=C(COc1ccccc1Cl)Nc1ccccc1O
",3.0631,0.834688800166,1.6029591999347732
"COCc1cc(C(=O)N(C)C2CCCCC2)no1
",2.2257,0.82630387758,2.3512832992950816
"COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1
",2.9103,0.5953113742399999,2.750504026734472
"O=C(NC1CCCCCCC1)C1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1
",4.2853,0.573624412905,2.3659061464338382
"C[C@@H]([NH2+][C@H]1CCO[C@]2(CCSC2)C1)C1CC[NH+](C)CC1
",-0.0823,0.786747445471,6.5609815068232535
"C[C@H](CNC(=O)N1CCCN(CC(F)F)CC1)c1ccsc1
",2.834,0.8942039001719999,2.9943730782301845
"O=C(CN1CCN(c2ccnc(-c3ccccc3)n2)CC1)NC1CC1
",1.5442,0.905130446536,2.030083691392658
"Cc1cccc(C(=O)Nc2cc(NC(=O)Cn3nc(C)cc3C)ccc2C)c1
",4.00778,0.681338077707,1.965824704425977
"CSc1ccc(C[NH2+][C@H](C)[C@H](C)CO)cc1
",1.4888,0.746461670322,4.068738394470662
"O=C1C=CC(=NS(=O)(=O)c2ccc(Br)cc2)C=C1
",2.2739,0.784958174518,2.482026502914991
"CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2(C)CCCC2)c1
",3.7984,0.820977110062,2.6664271764129204
"CCOc1c(Cl)cc(C[NH2+]Cc2ccc3c(c2)OCCO3)cc1OC
",2.7821,0.815558538267,2.991501236176642
"COc1ccc(Br)cc1CNc1cnccc1-n1cc(C)cn1
",3.95892,0.710490898704,2.389098514232576
"Cc1ccc(N2CCCC2=O)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1
",2.34982,0.769698372416,2.2900803997078434
"Cc1ccc(N2C[C@H](C(=O)NCCCN3CCCC3=O)CC2=O)cc1
",1.47662,0.803389948466,2.5553649246474635
"CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc2c(C)n[nH]c2c1
",3.06762,0.813818654911,3.3580294719311654
"C[C@H]1C[C@H](OC[C@H](O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)CC(C)(C)C1
",2.6372,0.774447846837,4.497654978170665
"CCC(=O)Nc1ccccc1-c1nc2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
",5.0695,0.375683941868,2.3185551292652806
"O=C(NCCC(=O)N1CCCCC1)c1ccc([N+](=O)[O-])c(O)c1
",1.4328,0.635454822413,2.0713505902815257
"COc1ccc(S(=O)(=O)N=C2NCN(CCC3=CCCCC3)CN2)cc1
",2.0402,0.740832929509,3.049809797155969
"Cc1c(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)oc2c1C(=O)CCC2
",3.50422,0.897465673379,3.2506360500526315
"CC[C@@H]1c2ccsc2CCN1Cc1c[nH]nc1-c1cccs1
",4.7091,0.718273038468,3.433564179585405
"O=C([O-])c1cccc(S(=O)(=O)Nc2cccc(I)c2)c1
",1.4555,0.7930189466609999,2.4045605506361927
"C[C@H](c1ccncc1)[C@H]([NH3+])[C@@H]1COCCO1
",0.211,0.8164338107269999,4.168338898123505
"COc1ccc(C(=O)N[C@H]2CC[NH+](C)[C@@H](C)C2)c(O)c1
",0.1962,0.758888131215,4.120680538628757
"CCc1nncn1CCNC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1
",2.1465,0.849080128962,2.6899191686312283
"Cc1ccc(SCCC(=O)N[C@H]2C[C@H]2C)cc1
",3.00182,0.8043396715469999,2.7107565679172083
"C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](NCC#N)CC[C@H]12
",3.87178,0.7313836036589999,4.405157274073427
"Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)N1C[C@H](C)O[C@@H](C)C1
",4.27304,0.6340962862990001,3.082779904603985
"CCC(=O)Nc1ccc(NC(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)cc1
",3.5513,0.681067241821,2.837208877565182
"Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
",3.84672,0.44111023438,2.5600586541457133
"Cn1nc(C2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)n(-c2ccccc2)c1=O
",2.499,0.487715279149,2.376266792919184
"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)N[C@@H]3CC=CCC3)ccc21
",2.6141,0.665111150098,3.0329363222639305
"Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)n(C(C)(C)C)n1
",3.25802,0.686278866737,2.5257907118029657
"CC(C)n1cc2cc(NC(=O)C(=O)N[C@H]3CCCC[C@@H]3O)ccc2n1
",1.9754,0.7458629124639999,3.259551435019252
"O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(-c3cccc(Cl)c3Cl)o1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",4.6404,0.389388286989,4.871892193377088
"Oc1ccccc1-c1nc2cnccn2c1NC1CCCC1
",3.4564,0.759726774473,2.454182055411609
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccc(CO[C@@H]3CCC[C@H](C)C3)c2)o1
",4.499219999999998,0.6716597702889999,3.3041980802454973
"O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1cccc(F)c1
",2.1069,0.919957479608,3.079196658206976
"Cc1ccc(C)[n+](/N=C\c2ccc(N(C)C)cc2)c1
",2.53914,0.6073058486890001,2.845028624221179
"Cc1cc(NC(=O)CSCc2csc(-c3ccco3)n2)no1
",3.57142,0.723376624198,2.508925520648294
"C[C@H]1C[C@@H](C)C[NH+]([C@]2(C[NH3+])CCCC2(C)C)C1
",0.738,0.725665165518,5.879244447376046
"CSc1ccccc1NC(=O)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",2.6316,0.8406153387649999,4.124549383960672
"[O-]/C(=N\c1ccc(Br)cn1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
",3.5658,0.368867065775,3.7408649380997185
"COc1ccccc1/C=C/C[NH2+][C@H](c1ccc(Cl)cc1)c1noc(C)n1
",3.40622,0.6779537618610001,3.5944611757676346
"C[C@H]1C[NH+](CC[C@H](N)c2cccc(Br)c2)C[C@@H]1C
",2.0097,0.8796612691060001,4.652494183215246
"C[C@@H](C(=O)NCc1cccc(OCC(F)F)n1)N1CC[NH+](C)CC1
",-0.4395,0.7317381478020001,3.977973762395025
"O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1
",3.7203,0.786254363951,1.9590841156841776
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)Oc3cccnc3Br)c2C)n1
",3.20158,0.472822457514,2.632714104848276
"O=S(=O)(N/N=C\c1cccc(OCc2ccc(F)cc2Cl)c1)c1ccc(F)cc1
",4.5096,0.418320582481,2.183984808950869
"CCOC(=O)c1cnc(SCC(=O)NC(C)(C)C)nc1N
",1.2423,0.483938970186,2.3451139501025
"CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1
",2.6927,0.6413776675330001,3.569304539124136
"CCCn1c(CC(C)(C)C)nc2ccccc21
",4.0349,0.749854843396,2.02340995336265
"C[C@@H](NC(=O)NC[C@H](O)c1ccc(F)cc1)c1ccc(Cl)s1
",3.6344,0.756370845678,2.8929951575426074
"CC1=C(C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](c2cccnc2)n2nc(C)nc2N1
",4.70142,0.448271648749,3.0535037317020928
"Cc1ccccc1[C@@H](C)NC(=O)Nc1ccc[nH+]c1N1CCOCC1
",2.52842,0.896446225698,3.472948537865232
"CN(C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
",0.6801,0.845058788671,2.0592396416523275
"CC(C)[S@@](=O)c1ccc(C(=O)N2CCCC[C@@H]2CNC(N)=O)cc1
",1.8656,0.8534137682969999,3.232530765070389
"O=C(CC(c1ccccc1)c1ccccc1)N1CCC(Cn2cc[nH+]c2)CC1
",3.763,0.62837353357,2.9375309922993638
"CCCc1cc([O-])nc(-n2nc(C)cc2NC(=O)c2ccccc2SCC)n1
",3.36112,0.60372084195,2.9201243898427998
"CC(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(C(N)=O)cc1F
",1.9543,0.797651945122,1.9976737202328927
"O=C([O-])c1cccc2c(C(F)(F)F)cc(Br)nc12
",2.3796,0.7589734449619999,3.0315115798380683
"O=C(Cn1nnc(-c2ccccc2)n1)N1CC[C@@H]2CCCC[C@H]2C1
",2.3788,0.869496386506,2.91855584140251
"CC1=C[C@@H](C(=O)N/N=C/[C@@H]2[C@H](C)NN(c3ccccc3)[C@H]2Cl)N=N1
",2.421,0.380009400109,4.8034595973240535
"COC(=O)[C@@H](N[C@H](C)c1ncc(C)s1)c1cccc(C#N)c1
",2.8881,0.851827468082,3.3392839343395813
"CC[C@H]1CCCCN1c1cc(SCC(=O)N(C)c2ccccc2)ncn1
",4.0006,0.548063193159,2.9177516373060968
"Cc1sc(NC(=O)CN2CCc3c(F)ccc(F)c3C2)c(C#N)c1C
",3.51162,0.889412458807,2.582508092363934
"C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)NC(C)(C)C
",2.5343,0.8726325990070001,2.7706165849685487
"Cc1ccsc1/C=C/C(=O)N[C@@H](c1ccccc1)c1nccn1C
",3.70902,0.701373216637,2.8551994200598774
"Cc1ccccc1[C@@]1([NH3+])CC[C@H]1C
",1.86212,0.6805977477940001,3.8058884103898976
"CCSCCC(=O)Nc1cnn(CC(=O)N(C)C)c1
",1.053,0.7704513246629999,2.4307652157138677
"Cn1cc(/C=C(/C#N)c2ccc(C(F)(F)F)cn2)c(C(C)(C)C)n1
",4.1955800000000005,0.743192484461,2.9153953039900182
"Cn1c(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)cc(=O)n(C)c1=O
",-0.6983,0.7452790074240001,2.9690768622802146
"Cc1cc(C)c(NNC(=O)NC[C@H](C)Cn2nc(C)cc2C)c(C)c1
",3.3876,0.6904106104659999,2.9916461622996224
"Cn1cc(C#N)cc1C(=O)Nc1cc(F)c(F)cc1F
",2.56638,0.8569373092120001,2.43582348769913
"N#C/C(=C\c1c(F)cccc1Cl)S(=O)(=O)Cc1ccco1
",3.5515800000000004,0.7866157474959999,2.7296417636682437
"CN(C)C(=O)Cc1nc(-c2ccc(Cl)s2)cs1
",3.1557,0.8562460820990001,2.4597788567996397
"CC(=O)NC1CC[NH+](Cc2ccc(Oc3cnccn3)cc2)CC1
",0.9523,0.870526619795,3.4258409358581488
"C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCc1ccc(F)cc1
",4.5921699999999985,0.473838005672,3.005663377904323
"CC(C)[C@H](NC(=O)CCNC(=O)c1ccoc1)C(=O)[O-]
",-0.7098,0.7157738607430001,3.095111174003104
"O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1cc2ccccc2o1
",4.1527,0.432194249039,3.007071000606265
"Cc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1
",3.70422,0.499775475958,2.4969841522904552
"C[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccs1
",2.9627,0.918714267608,2.571672329758876
"O=C(Cn1ccnc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
",3.9521,0.746201945186,2.2232750055384063
"COCC[NH+]1CCC[C@H](O)C1
",-1.3276,0.566718125948,5.38368187509021
"Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccccc3)c(C)c12
",3.66124,0.63200050878,2.4689390882177817
"COc1cccc(C=O)c1OC(=O)c1ccccc1
",2.7269,0.476861071704,1.8002463794219532
"Cc1cc(CN(CCC#N)CCC(F)(F)F)ccc1Br
",4.4256,0.727371542807,2.4921183594940017
"COc1ccc2cc(NC(=O)CCc3ncc(-c4ccccc4)o3)cnc2c1
",4.4697,0.51611598145,2.1566685202724187
"CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1[NH3+]
",1.3118,0.7579454089059999,3.686040874548723
"C[N+](C)(C)CCCNC(=O)/C(=N\O)c1ccccn1
",0.4724,0.26339357042800005,2.769324979027477
"COc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)c3cccs3)c(=O)[nH]c2c1
",5.0942,0.437301600551,2.2953697393571524
"NC(=O)C1CCN(Cc2nc3c(F)cccc3[nH]2)CC1
",1.3993,0.898793813604,2.223953042355001
"Cc1cccc(C[NH+](C)CC2(CBr)CCC2)n1
",1.96992,0.8271946487630001,4.171028245231273
"C/[NH+]=C(/NCc1scnc1C)N1CCN(c2ccc(OC)cc2)CC1
",0.43832,0.6250248338669999,2.9650916207920273
"Cc1c(C(=O)N(C)CCCS(C)(=O)=O)cnn1Cc1ccccc1
",1.74652,0.7690429279180001,2.2541174193746336
"CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(Cl)cn1
",2.7652,0.897851092737,2.8248992337244085
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1ccccc1OC)CC3
",3.0905,0.69968066776,2.241937736970355
"CC[NH2+]C[C@@H](O)CN1C(=O)CCCC1=O
",-1.5303,0.578867400738,4.011495476777683
"COc1ccc(Cl)cc1C(=O)N1CCc2ccccc21
",3.5515,0.825064259329,1.7906242974157287
"C=C1CC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(N(CCC#N)CCC#N)cc2)C1
",5.43966,0.591024332846,3.6985970522696436
"C/C=C/C=C/C(=O)NCc1ccc(S(=O)(=O)NC)s1
",1.4047,0.62228690517,2.7545282334653454
"CC(C)NC(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",0.7018,0.643040194548,3.69244888170074
"CC(C)(C)c1cc(NC(=O)C(=O)NCc2ccnc(OC3CCC3)c2)no1
",2.5533,0.7798836142800001,2.6264705772226367
"CN(Cc1ccccc1)C1C[C@@H]2CC[C@H](C1)[NH2+]2
",1.3752,0.8417149676629999,4.965622153291116
"OC[C@H](Cc1ccc(Cl)cc1)N1CN[C@H](c2ccccc2)[C@H]1c1[nH]cc[nH+]1
",2.7309,0.609789994392,4.3919942263641785
"CNC(=O)NCC(=O)Nc1ccc(OC2CCCC2)cc1
",1.8755,0.779542475317,1.9516774665860144
"Clc1ccc(Br)cc1C1CC1
",3.9799,0.661865119274,1.860257259374153
"Cc1nn(C)cc1[C@H](C)NS(=O)(=O)/C=C/c1ccc(Cl)cc1
",3.03322,0.900131873071,2.9139002742599605
"CCC(=O)c1ccc(OCC(=O)N2CCC[C@@H](C(=O)c3ccccn3)C2)cc1
",3.1746,0.679874159808,2.615188500197407
"Cc1nc(C[NH+]2CCC(C(=O)N(C)c3ccc4ccccc4c3)CC2)cs1
",3.06262,0.746516134706,3.3949395713054766
"CC(C)COC[C@@H](C)NC(=O)[C@@H](C)c1ccsc1
",3.0289,0.816936536686,3.2535073359805207
"O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1Cl
",4.6324,0.360909094422,2.1250321472517713
"C[C@H]1Oc2ccccc2N(CCC(=O)NC2(c3ccc(F)cc3)CCC2)C1=O
",3.5253,0.840836713056,2.8651178210347967
"CC1CCC(N(C[C@H]2CCCO2)C(=O)Nc2cn[nH]c2)CC1
",3.0013,0.888742646873,3.0975648896445787
"CC(=O)[C@H]1C[C@@H](CC(=O)NC(=O)Nc2ccc(Br)cc2)C1(C)C
",3.7386,0.810494833935,3.1358816095335644
"COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1[C@H](C)CCC[C@H]1C
",1.214,0.675600349542,4.123568338494553
"C[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OCc3cscn3)c2)C1
",4.3728,0.7743625520559999,3.083630795474768
"C[NH+](Cc1cc(O)c2ccccc2n1)CC1CC[NH+](CCc2ccc(F)cc2)CC1
",1.6318,0.560119089579,4.48875057845861
"O=C(c1ncn(-c2ccccc2)n1)N1C[C@H](n2cccn2)Cc2ccccc21
",2.908,0.5513597552699999,3.1315671494096406
"CC(=O)c1cccc(OCC(=O)NCc2ccc(Br)cc2F)c1
",3.486,0.7638528017730001,1.8949505902815265
"Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1C
",3.83184,0.539879803162,2.070159363636339
"COc1ccc2ccccc2c1[C@@H]1Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2[C@@H]2C=CC[C@H]21
",5.5837,0.4815259795970001,3.641827713811351
"CC(C)c1nnc(C2CC[NH+](CC(=O)NCc3ccco3)CC2)o1
",0.8647,0.831748280569,3.706604041448213
"CCCc1nnc(NC(=O)C(=O)N2CC[C@H](C)[C@@H](O)C2)s1
",0.6584,0.8138124195199999,3.3379160208662904
"O=C(C=C1CCSCC1)NCCNc1ccccc1[N+](=O)[O-]
",2.5763,0.3631392557680001,2.7812750055384043
"CCSc1cncc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)n1
",3.4243,0.758089489138,2.7596551816123966
"CCOc1ccccc1NC(=O)CNC(=O)c1cccc(F)c1
",2.5929,0.8583290411460001,1.666326991908747
"CCC[NH2+]Cc1cccnc1N1CC[NH+]2CCC[C@@H]2C1
",-0.5777,0.735559148213,5.426519670896368
"CCC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OC
",2.8816,0.8250707543269999,2.429244542250036
"Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@@H](C(N)=O)C3)CC2=O)cc1
",1.06742,0.8993227303620001,2.8225707756785923
"C=CC[C@H](C)[C@@H](C)[NH2+][C@@H](C)CS(C)(=O)=O
",0.5836,0.6677514411500001,4.867243714083928
"CCOC(=O)[C@H](C)Nc1ncnc2c1CCCC2
",1.7189,0.8294569899429999,2.8347999448750745
"CC[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)C1CCC1
",0.8447,0.8023945759059999,4.546527450183573
"CCCc1ccccc1NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",2.4721,0.857760110052,4.8222774264350585
"CC[NH+]1CCC[C@H]1CNC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",0.7523,0.7084141378319999,4.358675438216029
"COc1ccc(Cl)cc1-c1cnc(OC)c(C(=O)[O-])c1
",1.7827,0.864998957597,2.510896494692137
"O=C(CSc1ccc2c(c1)OCCO2)N1N=C(c2ccco2)C[C@H]1c1cccs1
",4.5823,0.534223626528,3.109306096197293
"O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",0.7884,0.792002054079,3.5095392630735507
"CCOC(=O)C1(C)CC[NH+]([C@H](C)c2ccc(F)c(F)c2)CC1
",2.2739,0.866536150969,4.041957966567654
"COC(=O)c1ccc(S(=O)(=O)N(C)CC(C)C)c(N)c1
",1.3319,0.661521815416,2.1769820675807883
"O=c1oc2ccccc2n1Cc1nc(-c2ccco2)no1
",2.2858,0.573977746853,2.3494046626157914
"Cc1ccccc1[C@H](CC(=O)N1C[C@@H]([NH+](C)C)[C@H](C)C1)NC(N)=O
",0.08592000000000001,0.733028441567,4.146831608550629
"CCn1c(=O)ccn(-c2cc(OC(C)C)c(Cl)cc2F)c1=O
",2.5988,0.8651425141760001,2.536838611424045
"C[C@@H](CCO)Sc1ccc(Br)cc1N
",2.8943,0.650941888547,2.9106269764495547
"O[C@@H](Cc1c(F)cccc1F)c1ccccc1I
",3.8455,0.799042123525,2.6179431122958885
"Cc1cc(C)cc(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)c1
",3.00444,0.852171931011,2.4825776747281343
"CCOCCS(=O)(=O)Cc1nnc(-c2ccccc2)n1C
",1.4334,0.730829073784,2.3392848199106577
"O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",0.7895,0.789288252289,4.31667932361007
"C[C@H](NC(=O)C(C)(C)F)c1ccc(N2C(=O)NC[C@H]2C)cc1
",2.53,0.896244525945,3.413087858506551
"O=C1c2ccccc2S(=O)(=O)N1C[C@H](c1ccco1)[NH+]1CCCC1
",0.8441,0.903841298159,4.172691058855866
"Cc1noc(C)c1C[C@@H](C)C(=O)N[C@@H](C)Cc1c(Cl)cccc1Cl
",4.52424,0.778689997333,3.145324008749787
"O=C(NC[C@H]1CCCO1)[C@@H]1CCCc2ccccc21
",2.4017,0.905167520896,2.8200305709385542
"CC[C@H]1CCCCN1S(=O)(=O)c1cc(C(=O)OC)n(C)c1
",1.7649,0.8001304718260001,2.788831711594444
"CNC(=O)CC1CCN(C(=O)[C@H](C)Cc2ccccc2)CC1
",2.2399,0.908811952277,2.483090447957233
"CCc1nn(C)c(C[C@@H](C(=O)[O-])c2cccc(C)c2)c1Br
",2.12962,0.833257635642,3.315772602282702
"CCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1
",3.2027,0.743734518213,4.0244450061541865
"Cc1nc(C)n(Cc2cccc(NCc3noc(CC(C)C)n3)c2)n1
",3.1368400000000003,0.701860621902,2.559802915483252
"CCCC(=O)Nc1cccc(NC(=O)N(C)Cc2ccccn2)c1C
",3.79252,0.8145732637950001,2.0689664010118065
"COC(=O)c1cc(C[NH+]2CCCC3(C2)OCCO3)oc1C
",0.29642,0.831775161261,4.745579762270887
"CCC[NH+]1CCN(c2ccccc2C[NH2+]Cc2ncn(C)n2)CC1
",-0.8064,0.730837053961,4.4770982984955126
"CC(C)S(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1
",1.4596,0.900998905662,2.4465189519971577
"O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1
",4.3439,0.289913253983,2.334057954792016
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)c1
",1.7924,0.772628059941,3.2288428356085466
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)N1CCC[C@H]1c1ccc[nH]1
",2.982,0.843545614744,3.8315146096804567
"CCN(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)nc1
",3.63462,0.822700391673,1.9920537899236948
"CCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2ccccc2C)C1=O
",3.60952,0.5917848773040001,3.216705008561515
"O=C([C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1)N1CC[C@H]([NH+]2CCCC2)C1
",1.7395,0.852413427897,4.449705742004582
"C[C@H](C#N)OC(=O)c1ccc2c(c1)OCO2
",1.4841799999999998,0.7114186224,2.6290300078061524
"Cc1cc(CCCC(=O)Nc2ccc(-c3ncon3)cc2)c(C)s1
",4.37634,0.6918383141419999,2.4619511986388467
"CC(C)[C@@H](CO)[NH2+][C@H]1CCC[C@@H]1S(C)(=O)=O
",-0.4676,0.719834960984,4.909838133670566
"C[C@H]1CCCN1C(=O)CCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O
",1.72628,0.8397897416590001,3.098880072921656
"COCCn1ccc2ccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)cc21
",1.6609,0.908175105314,2.83123692673343
"O=C(CCCn1ccnn1)NCC1(c2ccc(Cl)cc2)CCCCC1
",3.73,0.7945845748549999,2.5042898030891827
"CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1c(C)nn(C)c1C)C1CCCC1
",2.39534,0.910503408283,3.258225816290155
"CC(=O)NCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12
",3.1578,0.6636366893469999,1.848755643309813
"O=C(c1ccc(F)cc1Br)N(C1CCCC1)C1CC1
",4.1354,0.78631094645,2.2200942265433845
"O=C(c1cnn2ccccc12)N1CCC(n2cc(-c3ccccn3)nn2)CC1
",2.4651,0.55065738765,2.609151937619105
"CCOC(=O)c1c[nH+]c2ccccc2c1N1CCC(C(=O)OC)CC1
",2.22,0.7984303443709999,3.0583210086576815
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+](C)Cc1ccccc1
",1.4652,0.8957276294259999,3.7020269279769984
"CC(C)CCOc1ccc(C(=O)N([C@H]2CCS(=O)(=O)C2)N(C)C)cc1
",2.2174,0.6924058631669999,2.9244108681819725
"Cn1ncc2c1CC/C(=C\c1cccnc1)C2=O
",2.0276,0.718722180537,2.6371642425599635
"C[C@@H](Cc1cccs1)N(C)c1ncc(C(=O)[O-])s1
",1.6355,0.842818391912,3.64484034306512
"Cc1c(NC(=O)C(=O)N[C@H](c2ccc(C(C)C)cc2)C(C)C)cccc1C(N)=O
",3.66932,0.6329693889810001,2.630989885931708
"CC(C)CCCNC(=O)C(=O)Nc1ccc(N(C)C)nc1
",1.6385,0.6224794561429999,2.201494632577917
"CCCOc1ccc([C@@H]2[C@@H](C(N)=O)C(C)=Nc3nnnn32)cc1OCC
",1.6575,0.8107421277240001,3.3937122383589564
"Cn1c(CC(=O)NNC(=O)c2cc(Cl)c[nH]2)nc2ccccc21
",1.5585,0.641730183952,2.4064997729738327
"Cc1cc(Cl)ccc1NC(=O)CSc1ccc(Cl)cc1
",5.03262,0.765428937652,1.6838248613255034
"COc1cc(C(=O)c2ccc(Br)cc2)ccc1Cl
",4.3421,0.7517827461959999,1.6419886567611464
"C#CCCOC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C
",2.6609,0.497364854404,2.5668632905418107
"COC(=O)[C@@H](C)N(C(=O)c1cccc(SCC#N)c1)C1CC1
",2.46838,0.594655940518,3.0352179665676537
"Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3c(Cl)ccc(Cl)c3Cl)c2C)no1
",5.39046,0.291679694573,2.5136897308974806
"CC(C)CN(C)C(=O)NC[C@@H](C(=O)N1CCOCC1)c1ccccc1
",1.9264,0.8602297190360001,2.740829252150947
"Cn1c(CNC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)nc2ccccc21
",2.8307,0.495715568043,2.3471901976035507
"COc1ccccc1/C=N/Nc1nnc(SCc2ccc(C)cc2)n1N
",3.0472200000000003,0.284989357763,2.3104602586944303
"C[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)C[C@@H]1CCCO1
",1.022,0.905292837811,4.159879774881229
"O=C(CCC(=O)c1cccs1)Nc1cc([N+](=O)[O-])ccc1O
",2.9635,0.364340079262,2.1311321844250912
"COc1ccc(C(=O)N2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1F
",3.9451,0.810739205239,2.7102681015832903
"COc1ccc2c(c1)c(C[C@H](C)NC(=O)Cn1cnc3sccc3c1=O)cn2C
",2.7057,0.527764588368,2.9648362851235106
"O=C([O-])c1ccc(S(=O)(=O)Nc2ccccc2I)cc1
",1.4555,0.7930189466609999,2.346212858328501
"COC(=O)c1c(C)nn2c(-c3ccccc3)ccnc12
",2.49132,0.668606790896,2.0957036496424504
"Cn1nc(CC(C)(C)C)cc1NC(=O)C(=O)NCC[NH+]1CCCCC1
",0.1322,0.677996132463,3.857941537179987
"C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(Oc2ccccc2)cc1
",2.2167,0.713876620267,2.574851608766052
"Cc1cccc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)n1
",3.82862,0.8830012827420001,2.7153629958654517
"O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
",4.8323,0.376714470175,2.213490200900166
"CC[C@@H]([NH2+]C)[C@H](C)c1cc(C)ccc1[N+](=O)[O-]
",1.97852,0.631837910007,4.023982165298549
"COc1ccc(OC)c(/C=C/C(=O)N(C2CC2)[C@@H](C)C(C)C)c1
",3.7525,0.6979864342290001,2.8360597173423248
"Cc1ccc(O[C@H](C)C(=O)NC2CCCC2)c(C=O)n1
",2.02862,0.8394995215790001,2.825741393783323
"CC(=O)N1CC[C@@H]([NH2+]Cc2cccc3c2OCCO3)[C@@H](C)C1
",0.7781,0.912486472319,4.059684654930464
"CCn1c(=O)n(CC(=O)c2ccc(F)cc2F)c2c(C(N)=O)nc(-c3ccc(C)o3)nc21
",2.44132,0.458087250219,2.7916273018364954
"Cc1ncccc1O[C@@H](C[NH3+])c1ccccc1
",1.75202,0.8744862436669999,3.0697872351774973
"N#Cc1cnc(SCc2ccc(OCc3ccccn3)cc2)nc1N
",3.19678,0.5308095278180001,2.3115209938162646
"COc1ccc(C(F)(F)F)cc1
",2.714,0.635762099625,1.41702425371553
"COc1ccc(-c2nc(C(=O)OC[C@@H]3CC=CC[C@H]3C)cs2)cc1
",4.5778,0.562941467417,3.1197351433008533
"CN(C)c1nc(Oc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1
",3.2619,0.622384673392,2.4355896489043545
"Cc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1
",1.97072,0.625625284764,3.145406871391644
"O=S(=O)(Cc1ccccc1)Nc1ccccc1
",2.6285,0.899467212977,1.5133193290933031
"CC[NH+](C/C=C/c1ccc(C#N)cc1)C[C@H](C)C#N
",1.63596,0.8458116787759999,4.362938750494848
"N#CCOc1cccc(CC(=O)NC2CCC3(CC2)OCCO3)c1
",1.93338,0.8972932496320001,2.9642279628214663
"COc1ccc(CNC(=O)NC[C@@H]2CN(CC(C)C)CCO2)cc1
",1.8512,0.803474628369,2.537943340972726
"C[C@H](C(=O)NN)[C@H](C)n1cc(C(F)(F)F)cn1
",1.0889,0.485205279747,3.737039717746103
"O=C(NC1CC1)c1ccccc1NC(=O)[C@H]1CCCN1C(=O)c1cccs1
",2.8836,0.826713426864,2.494303758032105
"CC[C@@H](C)c1ccc([C@H](NC(=O)C(=O)Nc2cccnc2)c2cccs2)cc1
",4.5009,0.579405079851,2.999893512736042
"C/C(=C\C(=O)N(CC#N)C1CCCC1)C(C)(C)C
",3.27358,0.558561421168,2.937807733684224
"Cc1cccc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c1O
",4.2229199999999985,0.7561226901279999,2.6101561777122004
"Cc1ccc(CC(=O)N(C)C2CCN(c3cccc(F)c3)CC2)cn1
",3.19902,0.844045260116,2.2187779967400227
"C[C@H]1COCCN1C(=O)C[C@@H]1C[NH2+]CCO1
",-1.414,0.669166956862,4.500042119006994
"CCNC(=O)C[C@H](C[NH3+])N(CC)C1CCCC1
",0.3876,0.693036126055,3.5783657247730094
"CSCc1cc(F)ccc1CNC(=O)N1CCC(CO)CC1
",2.6026,0.871958054751,2.3562494117773287
"Cc1cc(C(=O)N2CCCC[C@@H]2C[NH+](C)C)c2c(C)nn(C)c2n1
",0.72434,0.91788993422,3.644633777007279
"CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C1CCCC1
",4.0399,0.661981655232,2.7698667986394714
"CCC[C@@H](CC)[NH2+][C@H]1CCc2cc(N)ccc21
",2.3982,0.7537542433259999,4.289371972990858
"Cc1cc(S(=O)(=O)NNC(=O)C(C)(C)C)sc1C
",1.7205400000000002,0.838795222553,2.720813419302951
"C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)N[C@H]1CC[C@@H](C)C[C@H]1C
",2.0281,0.808581940375,4.28739480228205
"CCn1c(C)cc(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1C
",1.76014,0.685043208811,2.3461487202328914
"C[C@@H]([NH2+]Cc1ccnc(O[C@@H]2CCOC2)c1)C1CCCCC1
",2.2815,0.878619744362,4.052620005733509
"Cc1ccc(C)c(C[NH+](CCC(N)=O)Cc2ccccc2)c1
",1.76394,0.8096077811460001,3.498399877237629
"CC(=O)NCC(=O)N[C@H](C)[C@H](C)c1ccccc1
",1.4309,0.8363603814470001,2.687205295164194
"O=C([O-])C[C@@H]1CN(c2snc3ccccc23)CCO1
",0.6415,0.838530866944,3.491111175283037
"Cc1cc(F)ccc1NC(=O)CCCN(C)C(=O)OC(C)(C)C
",3.71972,0.8724084461210001,2.0401859268199867
"CN(Cc1ccccc1O)C(=O)NCc1cccc(OCC(F)F)n1
",2.7727,0.799733397568,2.5012571702425763
"CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2
",3.663,0.632870707517,1.9754509754548495
"CC(C)C(=O)Nc1ccc2c([C@H](C(=O)[O-])[NH+]3CCN(CC(=O)N(C)C)CC3)c[nH]c2c1
",-1.1579,0.541697329317,4.107384150087368
"COc1ccc(CS(=O)(=O)c2ccccc2C#N)c(Cl)c1
",3.19418,0.854119908571,2.1250709413870776
"Cc1cccc(CC(=O)Nc2cccc(Cl)c2)c1
",3.82962,0.86406313501,1.4948471002000598
"O=S(=O)(C[C@@H]1CCOC1)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.2127,0.81257456699,3.6511951240254743
"CC(C)(C[NH2+]C[C@@H]([O-])C(F)(F)F)S(C)(=O)=O
",-1.3358,0.705114037077,4.998281132066508
"C[C@@H](Nc1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(N(C)C)cc1
",3.3567,0.612056034175,2.5055014317406066
"CCCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](C#N)C(C)(C)C
",1.74248,0.864093572629,3.686953062448852
"O=C1CC([O-])=Nc2nncn21
",-1.2877,0.487388515898,4.207274281706659
"CC[NH2+][C@@H]1CCC[C@@H]1CCN1CC(=O)N(CC)CC1=O
",-0.1808,0.758402731894,4.427674895332949
"CC(C)=CC[C@@H](O)[C@@]1(C)[C@H]2CC[C@H](C2)[C@@]1(C)O
",2.8908,0.736234469498,5.290462358137441
"CCc1cccc(C)c1[N-]S(=O)(=O)c1c[nH]c2ncccc12
",3.82782,0.770052687598,3.2366772033406037
"CCOC(=O)[C@@H](C)c1nncn1CCOC
",0.5911,0.6779257380779999,3.076012735078879
"Cc1cc(C(=O)NC[C@H]2CCC[NH+](C)C2)sc1C#CCN
",0.02122,0.7093019074879999,4.712448799718065
"CCN(CCC#N)C(=O)COc1ccc(Cl)cc1C=O
",2.29348,0.7247484568699999,2.3328676835033253
"O=S(=O)(c1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21
",3.0299,0.8250143063779999,2.6210193521573366
"O=C(Nc1cccc(F)c1F)N(Cc1ccncc1)C1CC1
",3.5563,0.915927148712,2.150522364630925
"Cc1cnc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cn1
",0.91792,0.873303645987,4.097044680862193
"Cc1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1
",4.46382,0.77908605012,2.4138684173727647
"ClCc1nc(Cl)c(I)c(C2CC2)n1
",3.3508,0.463655791349,2.9905672225362987
"O=C(Nc1ccccc1OCC1CC1)c1ccc(Oc2nccs2)cc1
",4.9765,0.613811402978,2.1440896109211494
"CSc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
",3.8713,0.7198773929090001,3.107889741020188
"c1ccc(-c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1
",2.7811,0.56188355503,2.2592980054074108
"Cc1nc(N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)c2c3c(sc2n1)CCC3
",4.50102,0.581500562324,2.5298984380047407
"COC(=O)CCC(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",0.7865,0.801591261752,3.112848631912032
"CCC[C@H](CC(=O)OC)NC(=O)c1cc2c(F)cccc2[nH]1
",2.7686,0.801566014556,2.76836917716034
"COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)CC2=O
",3.4275,0.8109469076189999,2.6505978235795187
"O=C([O-])c1ccc(NC(=O)c2cc(F)cc(Br)c2)cc1
",2.204,0.936287308477,2.242658732454375
"COc1ccc2cc(CNC(=O)Nc3ccc4c(c3)CCN4C(C)=O)ccc2c1
",4.0791,0.6801834517190001,2.107190593439668
"CN1CCO[C@@H](CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)C1
",-2.3867,0.642143273162,3.462359688699008
"CC(C)N1C(=O)C[C@@H](Sc2csc(C(=O)[O-])c2)C1=O
",0.7396,0.7792141713490001,3.8709782587877672
"C[C@@H]1CC(Oc2ccc(CBr)nc2)C[C@@H](C)C1
",4.18,0.7504131342810001,3.3660238960677815
"COC[C@@H](C)NC(=O)N1CCC[C@H]1C[NH+]1CCCCC1
",0.2641,0.779017773018,4.426669921359553
"CCOc1cccc2s/c(=N\C(=O)CN3C(=O)CCC3=O)n(CC)c12
",1.6977,0.765336127004,2.598591675737083
"COc1cccc([C@@H](NC(=O)N[C@@H](C)c2ccncc2)c2nccn2C)c1
",2.9735,0.6967616162729999,3.0065112356057053
"CC(C)Cn1ncc(C(=O)N[C@@H]2CCCn3nc(C(C)C)nc32)c1C1CC1
",3.3963,0.828557853725,3.4404831866035352
"COc1cccc(C[C@@H](C)[C@H](C)[NH2+]C2CC2)c1
",1.9881,0.8042583800570001,3.764045274954851
"CC(C)n1cc(S(=O)(=O)N2CCC[C@@H](c3ncc[nH]3)C2)cn1
",1.7554,0.935852132729,3.244396651431177
"Cc1cccn2c(=O)c3cc(C(=O)Nc4ccccc4F)sc3nc12
",3.60902,0.583541329817,2.2430321679209553
"CCCC(=O)N1CCN(CC(N)=O)CC1
",-0.584,0.706984109536,1.8786430625187367
"Cc1ccc(C)c([C@@H](C)NC(=O)c2cc3ccccc3oc2=O)c1
",3.90084,0.719804595162,2.4267333490770007
"Cc1ncsc1CCCNC(=O)[C@H]1CC(=O)Nc2ccc(F)cc21
",2.76542,0.812609171333,3.0412408522849423
"CC[C@@]1(CC(=O)[O-])OC[C@H](Cc2ccccc2)c2c1[nH]c1ccccc21
",3.2697,0.756719012533,3.709471842152425
"O=C(NCCCCn1cnnc1)N1CC[C@@H]2CCCC[C@@H]21
",2.0324,0.848387520007,3.332365854014233
"CC(C)(C)[C@H]1CCC[NH+](C[C@H](O)COCc2ccccc2F)CC1
",2.4343,0.835160913627,4.347627005530228
"O=C([O-])c1cccc(Oc2ncc([N+](=O)[O-])cc2Br)c1
",1.9081,0.626487310141,2.7387110401466828
"CC[C@H](NC(=O)NCCc1cccc(O)c1)c1ccncc1
",2.7802,0.7630253254620001,2.5427648896445767
"Cc1ccn2c(C[NH+]3CCC(c4nc(C(F)(F)F)c[nH]4)CC3)cnc2c1
",2.34712,0.750410954111,4.202421173455344
"CSc1cccc(NC(=O)[C@@H]2C[C@@H]2C)c1
",3.003,0.7866334594580001,2.6102154564833
"CCC(CC)N(CC(C)C)C(=O)c1ccc(N)nc1
",2.9506,0.8500823771420001,2.4426163643389973
"CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)NC3CC3)cc2)cc1
",3.1663,0.858481563703,1.8047515181117184
"CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
",3.105,0.541466279242,2.3580457660645764
"O=C(NCc1cscn1)N(Cc1c(F)cccc1F)C1CCCC1
",4.0757,0.8496488581839999,2.5145224360970406
"Cc1ccc(-n2nc(C(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)c3c2CCC3)cc1
",1.46482,0.8831834374429999,3.837282619699202
"COc1ccc(CCSc2nc3nc(C)cc(C)n3n2)cc1
",3.08454,0.669143431841,2.241885994549396
"CCc1nc2cc(NC(=O)c3cccnc3N(C)C)ccc2o1
",3.1035,0.7913103990870001,2.2868008380625917
"CCSCc1ccc(C(=O)NNC(=O)Cc2ccncc2)cc1
",2.3384,0.799066577698,2.070339073673134
"O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)c2cnccn2)CC1
",2.3265,0.819963767539,2.1427782134247457
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@H]1C(=O)N1CCc2n[nH]cc2C1
",-1.3435,0.6697838344479999,6.2478818136309195
"COC(=O)c1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc([N+](=O)[O-])c1
",4.4106,0.357606447696,2.114472041704083
"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)NC2CCC(C)CC2)cc1
",2.908,0.773323505954,2.5286132081949013
"Cc1cc(C)[n+](CC[n+]2c(C)cc(C)cc2C)c(C)c1
",2.81232,0.752850993244,3.0520882085841645
"O=C(CNc1ccccc1[N+](=O)[O-])N(Cc1ccncc1)C1CC1
",2.5929,0.622250202489,2.2078176456189773
"COc1cc(CNC(=O)CNC(=O)C(C)(C)C)ccn1
",0.8687,0.850763087538,2.1616029748786167
"COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sccc2n1C
",2.7539,0.7215149137319999,2.607157820610734
"CCC[NH+]1CCC(N(C)C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1
",0.8288,0.660528158158,4.456824186690093
"CCc1nnc(CNc2ccn(-c3ncccc3Cl)n2)o1
",2.4782,0.7789203083,2.6683412244674773
"C[NH+](C)CCOc1ccc(CN2CCO[C@@H](c3cccc(O)c3)C2)cc1
",1.489,0.795907070459,3.3501430219214807
"CCC(=O)Nc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)ccc1C
",4.91394,0.353464547635,2.617409323985269
"O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
",2.3038,0.663808273,1.937144126417525
"Cc1n[nH]c(-c2ccc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)cc2)n1
",3.06602,0.767266359275,3.0224290467886714
"COC(=O)Cn1/c(=N\C(=O)c2ccnn2C(C)C)sc2ccccc21
",2.3943,0.671283412395,2.572038708704115
"Cc1cccc([C@H]2CCC[NH+]2CCC(=O)Nc2cc(N)ccc2F)c1
",2.46492,0.730790471907,3.985171023318277
"Cc1cc(C)c2c(C)c(C(=O)N3CC[NH+](CC(=O)N4CCCC4)CC3)sc2n1
",1.18466,0.85089211939,3.4706597355097903
"CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1
",4.2579,0.6997304051890001,2.0501658403805294
"Cc1ccc(C)c(S(=O)(=O)N[C@H](CC[NH+](C)C)c2ccc(Cl)cc2)c1
",2.51104,0.772788284321,3.3367534021186254
"O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
",3.929,0.305995552125,3.042477819171084
"CN[C@H](C)c1cc[nH+]c(N2CCC[C@H](C(C)(C)C)CC2)c1
",3.4337,0.904680443937,4.145106206542684
"CC[NH+]1CCN(CC(=O)N[C@@H](C)c2csc(C(C)C)n2)CC1
",0.6641,0.822464974986,4.109709656353278
"O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc(Br)cc1
",3.6796,0.463022645629,2.335781852782519
"C[C@@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1ccc2c(c1)CCN2C
",-0.7779,0.822661923761,4.88357111305433
"O=C(NC1CCN(C(=O)CC[C@@H]2NC(c3ncn[nH]3)=NO2)CC1)c1ccccc1
",0.6134,0.66830168342,3.4110275399518963
"Cc1nnc(SCC(=O)NC[C@H](C)O)s1
",0.43562,0.7538922465700001,2.7511037319371585
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)c1ccc(Br)s1)C2=O
",2.7372,0.42715677894,3.719850451533321
"CCc1cc(NC(=O)C(=O)NCc2cc(F)cc(OC)c2)n(C)n1
",1.3851,0.81786885935,2.376135601192816
"O=C(CCSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Cl)cc1
",5.1036,0.392236027471,2.082680850920008
"CCNC(=O)c1cccc(OC(=O)c2cccc(F)c2OCC)c1
",3.1933,0.642429243261,2.0008771208671714
"Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
",3.96782,0.606539132557,2.197972587461553
"Cn1ncnc1CCNc1nc2ccccc2cc1CO
",1.5102,0.749163395933,2.489203771756255
"NC(=O)[C@@H]1CN(C(=O)NCc2[nH+]ccn2CCCc2ccccc2)CCO1
",0.3307,0.748495063448,3.682049151100576
"Cc1cc(C(=O)Nc2ccccc2Oc2ccccc2Cl)no1
",4.681019999999998,0.721333322763,1.9214404722745344
"C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CC[S@@](=O)C(C)(C)C1
",0.31108,0.8611576851170001,4.7046071913331655
"O=C(Nc1ccc(F)cc1F)c1[nH]c2ccc(Cl)cc2c1Cl
",5.0052,0.648355930559,2.104318313050566
"Cc1noc(C)c1S(=O)(=O)N1CC[NH+]([C@H]2CC[C@@H](C)C2)CC1
",0.36924,0.8896848345730001,4.50096262286417
"c1ccc2[nH]c([C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)nc2c1
",3.2182,0.585863503328,2.923041644140145
"O=C(NCCc1cccc(F)c1)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1
",2.4138,0.728004212677,2.7808118729940663
"COc1cccc(-c2cnc(C[NH+]3CCC[C@H](Cc4[nH+]ccn4C)C3)o2)c1
",1.5404,0.7247410832510001,4.941554028256093
"Cc1cc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)ccc1Cl
",3.29472,0.644522876762,2.663883667876066
"C=CC[NH+](Cc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1
",1.06144,0.836062225311,4.512571238989292
"COCCN(CC(=O)[O-])C(=O)N(C)[C@H]1CCCC[C@H]1C
",0.3152,0.7202964245469999,3.730893942951997
"COc1ccnc(N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)n1
",1.0283,0.691462460204,2.3254147641749263
"[NH3+]CCOc1ccccc1NC(=O)C1CCCC1
",1.436,0.8372898142749999,2.3749500413765308
"Cc1cccc(O[C@H](C)C(=O)N(CCO)Cc2ccccc2)c1
",2.78342,0.8498179115569999,2.3512269859050274
"CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@H](C)C2
",2.2288,0.867672690064,3.095669077120484
"CC(C)C[NH+](C(C)C)[C@@H](C[NH3+])CC(=O)N1CCCCC1
",-0.0512,0.697063674182,4.592732404490457
"COc1ccc(C(=O)N2CCCC[C@H]2CCn2cc[nH+]c2C)c(OC)n1
",2.10782,0.7950855970720001,3.755432144582602
"O=C(CCc1ccc(O)cc1)N/N=C/c1cc(Cl)cc(Cl)c1O
",3.4875,0.555918811035,2.2133320806661434
"C[C@@H]1C[NH+](CC[NH2+][C@@H](C)[C@@H]2CCCO2)C[C@H]1C
",-0.7120000000000001,0.684336422843,6.032629857075044
"CC1(C)CC[C@H](CN2CC[NH+](C3CC3)CC2)C1=O
",0.3546,0.800525316029,4.797900958449736
"O=C1C[C@H](c2ccccc2Cl)[C@H]2C(=O)N=C(c3ccccc3)N=C2N1
",2.9452,0.8948709077220001,3.485599896557714
"O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.1466,0.669207029364,2.2604588775651813
"CNC(=O)c1ccc(C2CC[NH2+]CC2)nc1
",-0.118,0.752632679489,3.5688708833750877
"CC(C)CC(C)(C)CNC(=O)N1CCCC[C@@H]1C1OCCO1
",2.9957,0.8401053546349999,3.2410428215487386
"C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C[NH+]3CCC(c4cccnc4)CC3)C(=O)O[C@@H]1C2
",2.3709,0.6133707678010001,5.631938846064558
"C/C(=C/C(=O)NN1CCCCC1=O)c1ccc(F)cc1F
",2.4118,0.8704817182089999,2.689115503721295
"CCc1ccc([C@H](C)NC(=O)NCCc2cccc(C(=O)NC)c2)cc1
",3.2115,0.704359562886,2.3532314012681628
"O=C(Nc1ccc([C@@H]2C=c3ccccc3=[NH+]2)cc1)C1CC[NH+](Cc2ccco2)CC1
",-0.0512,0.578236104768,4.440828616189961
"COc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1C
",1.90332,0.8840707832420001,1.7953087418021418
"CC[C@@H]([NH3+])c1cccc([C@@H]2CCc3cccnc32)c1
",2.8527,0.8908882038950001,3.739775995513981
"O=C(NCC[NH+]1CCN(c2ccccc2)CC1)NCc1ccc(Cl)cc1
",1.5443,0.7258043871250001,2.9973697728644706
"Cc1ccc(NC(=O)C(=O)NCCc2ccc(OC(C)C)cc2)c(Cl)c1
",3.73302,0.735152530736,1.959960258694432
"CC(C)[C@@H](C)[NH+](C)CC(=O)c1cccn1C
",0.767,0.745448657794,4.420151531333799
"Cc1coc(-c2ccc(C)c(NC(=O)Nc3cncc4ccccc34)c2)n1
",5.15064,0.510016802899,2.367620636394236
"NC(=O)c1ccc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cn1
",3.0239,0.72649035911,2.096500856978375
"O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1
",4.47,0.662901067383,2.979641389371835
"O=[N+]([O-])/C=C/c1ccc2c(c1)CCCO2
",2.259,0.550487965867,2.4899077162994447
"CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccccc2[N+](=O)[O-])cc1
",4.9567,0.425498299129,2.0180015068870802
"O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1cc(-c2ccccc2)on1
",4.4066,0.51184721224,2.3016358515612585
"CC1CC[NH+](C[C@@H](O)CNC(=O)NC2[C@@H](C)CCC[C@@H]2C)CC1
",0.7859999999999999,0.613274872559,4.749212741735628
"C#CCN(CC#C)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC
",1.1103,0.469162770214,2.6358025879559883
"Cc1cc(NC(=O)C(=O)NC[C@@H]2C[C@]23CCc2ccccc23)c2ncccc2c1
",3.50202,0.662806869269,3.773558411063413
"COC[C@H]1CN(C(=O)Nc2ccc(C(C)=O)c(C)c2)CCO1
",2.07672,0.8685608836740001,2.685932354966141
"CCn1cc(/C=N/NC(=O)CSc2ncn[nH]2)cn1
",0.2635,0.459378231602,2.744054537930112
"O=C1N=NC=C(NCc2ccccc2Cn2cccn2)[C@@H]1Cl
",2.4622,0.8609816637250001,3.533454793490732
"Cc1cc(CSc2ncccc2C(=O)Nc2ccc(F)cc2)no1
",4.061719999999998,0.68165767242,2.118973941113765
"CC(C)CCC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(F)ccc3O2)CC1
",2.2362,0.840512128015,2.701470570832264
"COc1cc(OC)cc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)c1
",2.4096,0.666142975277,2.1713335801656206
"C[C@H]1Cc2c(NC(=O)c3c(F)cccc3Cl)nn(C)c2NC1=O
",2.5956,0.882331899602,3.30356592081627
"COc1cccc(N2CCN(C(=O)CSc3cc(C)ccc3C)CC2)c1
",3.75294,0.7287498275990001,2.0080770986112704
"CCCn1c(CN2CC=C(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.7565,0.500150601586,2.530828644870569
"CC(C)c1nnc([N-]S(=O)(=O)c2cccnc2)s1
",2.4506,0.8593333303990001,3.54392127214576
"Cc1noc(C)c1CCC/[NH+]=C(/N)N[C@H]1CCOc2ccccc21
",0.73274,0.434952760866,3.6941278481535234
"Cn1cnc(S(=O)(=O)N2CC[C@@H]3CCCC[C@@H]32)c1
",1.3733,0.8233586807950001,3.3326466655585056
"Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(F)cccc3F)n2)cc1NC(=O)C(C)C
",3.73012,0.59349090876,2.2916552738644675
"CCc1nc(-c2ccc(-c3noc(C4CCCCC4)n3)cc2)cs1
",5.4702,0.613599731944,2.251091092180701
"CS(=O)(=O)N1CCC[C@H](c2ccc(C(=O)NCC(F)F)cn2)C1
",1.2155,0.878930762394,2.989187898838248
"Clc1ccc(C[NH2+][C@H](Cn2cncn2)c2ccccc2)o1
",2.0294,0.761412409824,3.824724855123241
"C[C@@H]1CCC[C@]([C@H](N)c2cccs2)([NH+](C)C)C1
",1.8413,0.851526844076,4.702561758049159
"O=C(CBr)c1c(F)cc(F)cc1F
",2.6815,0.582143541011,2.3711804739907265
"NC(=O)c1cccc(CCNc2cc(-n3cccn3)nc(N)n2)c1
",0.998,0.630020038523,2.412331800645537
"CC(C)n1cnnc1C[NH+](C)Cc1nc2ccccc2n1C
",0.9606,0.7744382672669999,3.875238586915048
"O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1ccccc1
",3.2453,0.5280068276100001,2.3001525473270483
"Cc1cc(S(=O)(=O)[O-])c2ccccc2c1N
",1.63452,0.607354149253,2.6143609977096918
"CC(=O)c1ccccc1NC(=O)CNc1c(C)cccc1C(=O)N1CCCC1
",3.48422,0.736760875853,2.051712900066752
"C=CCSc1nc([O-])c2nc[nH]c2n1
",0.7046,0.463154833402,3.7703978933844464
"C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)NCCc1ccccn1
",2.134,0.7900134453030001,2.4979267932247597
"COC(=O)c1ccc(I)cc1OC
",2.0864,0.620848736728,1.892100409349485
"O=C(NCCOCC1CC1)NC1CCC(CO)CC1
",1.2633,0.617131521197,2.271456635832209
"COC[C@H]1CCCN(C(=O)C(=O)Nc2cc(Cl)c(C)c(Cl)c2)C1
",3.12532,0.832892131075,2.8183021845525342
"C[C@@H]1CN(C(=O)c2ccc3ncccc3c2)c2ccccc2S1
",4.3758,0.638872417319,2.66343871071294
"CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCNC(=O)[C@@H]2C(C)C)c1C
",1.44734,0.605065276549,3.100260851298068
"CC1=C2[C@H](c3ccc(C#N)cc3)SCC(=O)N[C@@H]2N(C2=NC=NC3=NC=N[C@@H]32)N1
",1.13208,0.7369594172470001,4.925344689733569
"CCN[C@]1(C(N)=O)CCC[C@@H]([NH+](C)[C@@H](C)COC)C1
",-0.6878,0.599778866763,5.0114653296187335
"CC[C@H](C(=O)N(C)Cc1nc(-c2ccncc2)no1)n1cccn1
",1.9378,0.691361869704,3.1014321959796103
"Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC1(C)Cc2ccccc2C1
",2.48192,0.8455146722239999,2.5346782435265
"FC(F)(F)COCCCNc1ccc(Cl)c(Br)c1
",4.4834,0.733394233381,2.3106904652383817
"Cc1ncc([C@H](C)N[C@H](C)c2ccc(F)c(Cl)c2)s1
",4.6558199999999985,0.848699318834,3.1370363613020373
"C[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1F)Oc1ccccc1Cl
",3.5846,0.6202707405479999,2.5122449658184682
"COc1ccc2oc(C(=O)NC[C@H]3CCCN(c4ncccn4)C3)c(C)c2c1
",3.18622,0.721518213355,2.7972336925050993
"CSCC[C@H](C)NC(=O)N1CCC[C@H]1c1nc2ccccc2s1
",4.2844,0.840018314444,3.0717706011870733
"CNS(=O)(=O)[C@H]1CCN(c2ncnc3sc(C)cc23)C1
",1.12762,0.931116311405,3.2980238113657414
"N[C@@H](c1[nH]cc[nH+]1)[C@H]1CCc2cccnc21
",0.9536,0.7942781682179999,4.754551718380794
"CCC(CC)[NH+](C)Cc1nc(-c2ccoc2)no1
",1.5329,0.852387624164,4.29508863265788
"CC1CCN(c2ccc(CNS(=O)(=O)N(C)CCC#N)c[nH+]2)CC1
",0.91688,0.8016364023010001,3.5820996237374345
"CCCOc1cc([N+](=O)[O-])c(Cl)cc1NC(C)=O
",2.9954,0.652980080956,2.0686385029149914
"CCOC(=O)c1cccc(NC(=O)CSc2ccccc2N)c1
",3.1763,0.475931234922,1.8384815481217631
"C[C@@H](C(=O)c1ccccc1)n1cnc2ccc(F)cc2c1=O
",2.9795,0.691247626542,2.4706155099919704
"COC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccc(OC)cc1)N=C(C)/C(=C(/[O-])OC)[C@@H]2c1ccccn1
",2.6665,0.380945211094,4.140992254504649
"Cn1ccnc1[C@@H](NC(=O)NCCNS(C)(=O)=O)c1ccc(F)cc1
",0.4970000000000001,0.630592809026,2.7917188555909838
"Cc1ccc(C[C@@H](O)[C@H]2CCO[C@]3(CCOC3)C2)cc1
",2.48412,0.920702142712,3.9899823025792216
"N#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
",4.1528800000000015,0.344927199912,2.3599410551811677
"CCOC(=O)C(F)(F)Oc1cc(C)ccc1C
",2.83814,0.7584808942290001,2.2325065818405565
"CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2
",1.4714,0.646762690643,3.2548957575037045
"CC[NH2+]CC(C)(C)COCc1cccs1
",1.8742,0.762158017209,3.6374485034193014
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1(c2cc(-c3ccccc3)on2)CC1
",5.1698,0.601624542604,2.537464941112366
"COC(=O)c1cccc(C(=O)NC[C@H](C)[NH+]2CCC(C)CC2)n1
",0.3013,0.783464868327,3.910628661200884
"Cc1cc(CN2CC[C@@H]([NH3+])[C@H](C)[C@@H]2C)cc(C)c1F
",2.28334,0.875249760207,4.1339718274446815
"Cc1ccc(C)c2sc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)nc12
",3.04402,0.6832740195229999,2.4355779742330927
"COC(=O)c1ccc(CN2C[C@H](C)OC[C@H]2C)cc1
",2.0824,0.7860290224400001,2.7377033368518884
"CC(C)CNC(=O)CNC(=O)NCc1ccncc1
",0.653,0.718026434688,1.9699621510716856
"O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1
",4.5331,0.404407717135,3.2253391933635283
"Cc1cccc(NC(=O)NCCCc2c(C)noc2C)c1
",3.35416,0.813099892145,2.0062730858819737
"Cc1cc(C(=O)NCCC(=O)N2C[C@H](C)O[C@@H](C)C2)no1
",0.7387199999999999,0.900312282527,3.0345467900970604
"CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C\c3c(C)nn(-c4ccc(C)c(C)c4)c3O)cc2)s1
",5.06176,0.342781101947,3.4910844122610736
"CC(=O)[C@H](C)Cc1nnnn1-c1ccccc1
",1.4299,0.804941122352,2.657782152759916
"C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC(F)F)cc1
",4.3474,0.813853752717,2.2874591900470382
"C[C@H]([NH2+][C@H](C)c1nccs1)c1ccc(-c2cncnc2)cc1
",2.9857,0.779961873466,3.868320575260136
"COc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C)c2)cc2c1OCCO2
",2.95882,0.806201208066,2.5553824740529283
"c1ccc(CC[NH+]2CCC[C@@H](c3cccc(-n4ccnc4)n3)C2)cc1
",2.2723,0.7789065192300001,4.08954897348079
"CCS(=O)(=O)c1ccc([C@@H](C)N[C@@H](C)C(=O)Nc2ccccc2)cc1
",3.158,0.784161834118,2.6226271540827977
"C[C@@H]1CN(C(=O)CSc2nc([O-])c3cnn(-c4ccccc4)c3n2)C[C@@H](C)O1
",1.617,0.490788521984,3.5444402435052726
"Cc1nn(CCC(=O)Nn2c([O-])c3ccccc3nc2=S)c(C)c1Br
",2.57563,0.653189601606,3.0469020722970437
"CC(=O)NCC1CC[NH+](Cc2ccc(SC3CCCCC3)o2)CC1
",2.6354,0.8254354219169999,3.837874782011996
"CC[NH+]1CCC[C@H]1C[NH2+]Cc1cc2c(-c3cccc(F)c3)nn(-c3ccccc3)c2[nH]c1=O
",1.6505,0.406616147218,4.649983455779191
"COc1ccc(NC(=O)C[C@H]2CSc3nc4c(cnn4-c4cccc(C)c4)c(=O)n32)c(OC)c1
",3.58342,0.413306939985,3.0361942347143014
"Cc1c(C(=O)NC#N)sc2cccc(F)c12
",2.5597,0.6073693147,2.555717706117562
"O=C(c1cc2c(s1)CCC2)N1CCC(c2nc3ccccc3s2)CC1
",4.8663,0.618586011678,2.3196477018731088
"CC[NH+](Cc1ccc(-n2cncn2)cc1)[C@@H](C)C(C)C
",1.7166,0.8763054586560001,4.0529658293988815
"COc1cccc(NC(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)c1
",3.388,0.8486440515639999,2.4219116373060974
"O=C(Cc1ccc(Cl)nc1)OC1CCC1
",2.3732,0.586161542351,2.1600474045182025
"Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccccc2)cc1
",4.48564,0.62222047664,1.8647551575892187
"Cc1cc(C)n([C@@H]2CCCN(C(=O)[C@H](C)c3c(C)nn(C)c3C)C2)n1
",2.81748,0.8552712664219999,3.4077903942952705
"COc1cc(Br)c(C=C(C#N)C#N)cc1OC
",2.89686,0.797025436979,2.525888989867312
"Cc1ccc(C(=O)N2CC[C@H](c3nc([O-])c4c(n3)C[NH+](Cc3cccnc3)CC4)C2)cc1
",1.02452,0.6787193984559999,4.327440799799342
"CCC1CCC(NC(=O)[C@@H](NC(C)=O)C2CCCC2)CC1
",2.7663,0.814253003008,2.7013047096044627
"N#Cc1ccccc1OCC(=O)N1CCc2ccccc2C1
",2.52198,0.871883129091,1.9737457129559888
"CCC[NH2+][C@@H](CSC(C)C)[C@H]1CCc2cccnc21
",2.595,0.828946373547,4.466421962879948
"CCC(CC)N(C)C(=O)Nc1cccc([N+](=O)[O-])c1
",3.2471,0.6449760031139999,2.1801340113978203
"C[C@H](CC(=O)NC(C)(C)C#N)Cc1cccc(F)c1
",2.81278,0.880930242166,2.859055181864692
"O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",0.5252,0.6938971933920001,2.808788868363433
"C[C@@H]1C[NH2+]CC[C@]12CCC[NH+](Cc1ccccc1)C2
",0.4549,0.786723667675,5.903770518919956
"C[C@H](NC(=O)CNc1cccc(NC(=O)c2ccco2)c1)c1ccccc1
",3.8212,0.5773906437340001,2.3619568434082674
"COC(=O)c1ccc(-c2cccc(O)c2)cc1Cl
",3.4992,0.8239100685940001,1.7513649644534546
"C[C@H](Cn1cncn1)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
",2.642,0.819305878907,3.0214555938790117
"O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC[C@H](c2ccn[nH]2)C1
",2.9194,0.938013570194,3.302520978315415
"CCc1ccc([C@H](C)C(=O)N(C)Cc2ccccc2O)cc1
",3.7167,0.887746990793,2.4585512704768604
"Cc1nc([C@H]2CCCN(C(=O)[C@@H]3Cc4cc(F)ccc4O3)C2)no1
",2.22682,0.8461336175699999,3.268488989454701
"O=C(NN=Cc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",2.2669,0.5150773061289999,2.1020457825892187
"COc1ccc(C[NH+]2CCC(CNC(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1
",2.9636,0.524617026503,3.4151083189870133
"COc1cccc(NC(=O)CSc2nnnn2-c2cccc(C)c2)c1
",2.71012,0.6816350377600001,1.962939697715104
"COc1ccc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1
",4.1113,0.437430011889,2.1022715851857434
"CCCN(CC(=O)OCC)C(=O)[C@H]1CCCc2ccccc21
",2.9082,0.752773981264,2.6529983884038835
"CCOC(=O)[C@H]1CSC2(CCC(c3ccccc3)CC2)[NH2+]1
",2.2824,0.873013288786,4.287312057352855
"COc1ccc(/C=C/c2nc3ccccc3n(C)c2=O)cc1OC
",3.1211,0.730737341621,2.1429158356642257
"C[C@@H](Sc1nncn1C)C(=O)N[C@H]1CCCC[C@H]1C
",1.9906,0.862514282878,3.2308420229539454
"Cc1ccc(C(=O)N(C)CCc2noc(-c3ccccc3Cl)n2)cc1
",4.01312,0.668672813602,2.0973491776717683
"CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3cccc(OC)c3)C2)C1
",1.8454,0.699998623628,2.8841906256863834
"C[C@@H]1CCCC[C@H]1OCC(=O)N1CCCC1
",2.2041,0.738784211974,2.7956558313815765
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(c2[nH]cc[nH+]2)CC1
",1.69882,0.751803555641,3.5491340831242013
"COc1cccc([C@H](CO)NC(=O)Nc2cc(C#N)ccc2Cl)c1
",3.07538,0.766422652553,2.566790295116036
"CO[C@@H]1CCCC[C@@H]1OC(=O)c1cccc(NC(N)=O)c1
",2.2916,0.834424333488,2.8328263746854687
"CCc1cc2c(N(CC)CC(=O)Nc3c(C)cccc3C)ncnc2s1
",4.33554,0.673865465988,2.49292790885249
"CC(C)(C)C1CCC(C(=O)NC[C@H](O)C2CCOCC2)CC1
",2.7426,0.834725272851,2.924669555470554
"CCC[C@H](C)C[NH2+]C1CCN(C)CC1
",1.0802,0.711583046314,4.226817976138124
"CCOC[C@@H]1CC[NH+](Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
",1.1224,0.853831498544,4.221871998399534
"C[C@H]([NH2+]CC1CCS(=O)(=O)CC1)c1ccc(N2CCOC2=O)cc1
",1.0924,0.870671780508,3.7868562369003267
"O=c1cc(-c2ccncc2)nc([C@@H]2CCN(Cc3cccc(F)c3F)C2)[nH]1
",3.0996,0.7590846737260001,2.9897059558343053
"CNC(=O)C1CCC(NC(=O)Nc2ccc(OC(F)F)cc2)CC1
",2.7143,0.7667172276559999,2.103462654736287
"CCc1ccccc1NC(=O)[C@@H](C)SC(=S)N1CCCC1
",3.6899,0.8334574152330001,2.6291850225118942
"CC[C@H]([NH2+]Cc1ccccn1)c1cc(C)ccc1OC
",2.61332,0.8742523355830001,3.4468747367561408
"Cc1c(C[NH+]2CCc3c([nH]c4ccccc34)C2)cc(C#N)n1C
",1.8277,0.7504989983,4.191833752984101
"CC(C)c1cc(C(=O)O[C@@H](C)C(=O)N2CCOCC2)c2ccccc2n1
",2.7623,0.7837420407950001,2.637056691046876
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1
",3.1006,0.451080047452,2.3872362867132626
"O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1ccc(Cl)cc1
",4.1641,0.381684627812,2.6254648873142368
"CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccnc1SC(F)F
",3.5051,0.6872781361429999,2.4211617260737857
"CCOc1cc([C@@H]2C(C#N)=C(N)Sc3[nH]nc(-c4ccco4)c32)ccc1OC
",4.0084800000000005,0.648684389564,3.4565552309666367
"CN1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(=O)C1=O
",0.5345,0.4685408949600001,2.3440183594940027
"COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)[O-])CCCO2)cc1
",2.3429,0.8456753129800001,3.0894519382577936
"C/C(=N\Nc1nc2ccccc2s1)c1ccc(Cl)cc1
",4.7858,0.5333026740110001,1.9799022675399804
"Cc1ccnc2c1nc(CCCl)n2C[C@@H]1CCC(=O)N1
",1.79962,0.880484025179,3.2718083399950078
"CCC(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
",4.31604,0.387686966345,2.2273387087041137
"Cc1cccc(Nc2[nH+]cnc(N3CCCc4ccccc43)c2N)n1
",3.00922,0.761753122802,3.2567448083578863
"O=C(N[C@@H]1C[C@H]1c1c(F)cccc1F)N(CCC(F)(F)F)C1CCC1
",4.3372,0.744440120484,3.4341693535712885
"C[C@@H](CO)NC(=O)NCc1nccn1Cc1ccccc1
",1.1114,0.7545105436740001,2.537459768274605
"Cc1ccc2c(c1)CCCN2C(=O)c1oc(C)nc1C
",3.19286,0.787325783717,2.430246289896933
"O=C(NC1CCCCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1
",3.4994,0.8013605056640001,2.1519336387056214
"COc1cccc(NC(=O)c2ccc(Br)cc2)c1
",3.71,0.912217856344,1.4017547925077525
"CCc1nc(CCNC(=O)c2ncccc2OC(C)C)cs1
",2.8602,0.845753488986,2.3780973025961853
"C[NH2+][C@@H](c1ccoc1)[C@@H]1CCc2cccnc21
",1.6389,0.8764295395389999,4.30988493452932
"C[C@]1(NC(=O)c2cc(-c3ccco3)on2)CCS(=O)(=O)C1
",1.2416,0.925574013137,3.2273740707517886
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccccc1SC1CCCC1
",4.0848,0.8765816366879999,3.239874058871248
"C[C@H]1CCCN(C(=O)[C@H](CC2=c3ccccc3=[NH+]C2)NC(=O)c2cccs2)C1
",0.0598,0.77158119603,3.946192529830059
"CC(C)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
",1.0388,0.875064154969,1.817044641545284
"COc1ccc(Cl)cc1C[C@@H](O)[C@@H]1C[NH+]2CCN1CC2
",-0.1653,0.836655499853,5.1604944926717975
"C[C@@H](NC(=O)NCc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)C(=O)NC(C)(C)C
",-0.2405,0.563975231308,3.5168756847482765
"CCCNC(=O)[C@@H](C)S(=O)(=O)c1nccs1
",0.8315,0.866061815078,3.1436282904537367
"CNC(=O)CN(C(=O)[C@H]1OCCc2ccccc21)c1cccc(F)c1
",2.2187,0.929329856358,2.9519519235640383
"COc1cccc(C(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1
",2.679,0.7093713741169999,1.9383861222716945
"COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)NC4CCCCCC4)n3)CC2)cc1
",2.4175,0.696740639017,2.246242139418268
"COc1ccccc1CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)C1CC1
",4.129,0.7616985111069999,2.792436028735395
"Cc1ccc(C(=O)N2CCOCC2)cc1NCc1nc(C)c(C)s1
",3.15286,0.912006291152,2.2577818990126435
"O=C(N/N=C/c1cccc(Br)c1)c1ccc(Cl)cc1
",3.8664,0.648806161525,1.770441251216825
"CCn1c([C@@H](C)N[C@H](C)c2ccncc2)nc2ccccc21
",3.863,0.751819634065,2.892053885699696
"C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Oc1cccc(C(=O)[O-])c1
",2.7205,0.614313532315,2.8295158455575398
"CC[C@@H](NC(=O)c1ccc(-c2ccccc2)n1C)C(=O)OC
",2.3735,0.863017967412,2.5945681683331028
"Nc1ccc(O)c(CN2CCc3ccccc32)c1
",2.5371,0.625106106228,2.036446195222684
"COc1ccc(C(=O)c2ccc(F)c(Br)c2)cc1F
",3.9669,0.7701685593500001,1.8568740914535111
"Cc1ccc(C[NH+](C)CCC(=O)Nc2ccccc2F)s1
",2.23912,0.845033615292,3.506841085093379
"CC(C)c1cccc2c1N[C@@H](c1ccc(O)cc1)[C@@H]1CC=C[C@H]21
",5.3421,0.709112444203,3.3997053553719923
"CC(=O)N1CC[C@H](C)Sc2ccc(C(F)(F)F)cc21
",3.9426,0.696229056586,2.9121293900094884
"Cc1ccccc1C1(C(=O)NC[C@@](C)(O)CN2CCOCC2)CCCCC1
",2.39632,0.8029553053399999,3.0447171446454924
"COc1ccccc1[C@H]1C[C@@H]1C(=O)NNC(=O)CNc1ccc(C)cc1C
",2.67504,0.683315569722,2.8820503307211163
"COC[C@H](NC(=O)c1cnn(Cc2ccccc2)c1C)C(N)=O
",0.46992,0.791325554915,2.6063728919701155
"CNC(=O)[C@@H](C)CN(C)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
",1.62674,0.8758238212430001,3.100450582361041
"COc1ccc(C[NH+]2CCCCC[C@H]2C[C@H](O)c2cccs2)cc1O
",2.9135,0.734263241862,4.4111285318615145
"COc1ccc(CNC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1OC
",1.4325,0.795575948555,3.30477704587898
"O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccc(Cl)s2)n[nH]1
",4.3180000000000005,0.476891156336,2.4432159967500566
"COc1cccc2cc([C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)oc12
",3.5318,0.8293152170720001,2.962855182811765
"CCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N3CCCCC3)cc2)n1
",4.95894,0.513165677923,2.2104396798431054
"CCn1nc(C)cc1NC(=O)[C@H]1CCC[NH+]1Cc1ccccc1
",1.39742,0.8857287898,4.139831440347912
"COC(=O)CCC[NH+]1CCCN(C(=O)Oc2ccccc2)CC1
",0.7292,0.8263216145000001,3.6802959907463393
"Cc1ccc(Cl)cc1NCCNc1ccccc1
",4.17242,0.757917146799,1.6616095088321499
"COc1ccc2cc(C3=NN(C(C)=O)[C@@H](c4c(OC(C)=O)ccc5ccccc45)O3)ccc2c1
",5.166,0.30215629967,3.0737829738102587
"CC(C)[C@@H](C#N)N1CCN(C(=O)c2cccc(F)c2Cl)CC1
",2.78508,0.853882985143,2.868297966567656
"C[C@@H](C(=O)Nc1ccn(-c2ncccc2Cl)n1)c1cccc(F)c1
",3.802,0.758897863285,2.785402616990824
"CS(=O)(=O)NC1CCN(C(=O)c2ccc(-c3cscn3)cc2)CC1
",1.9639,0.903199091322,2.3048547496913745
"CC/C(=C\c1sc(Cl)nc1Cl)CO
",3.2356,0.862489610698,3.4623254642945405
"C[C@@H](c1ccc2ccccc2n1)[C@@H](C)OC(=O)C1=COCCC1
",3.9643,0.774192431888,3.569676195592669
"CCc1ccc2nc(N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1
",4.2811,0.396839644126,2.422402712295602
"COc1ccc(CC(=O)N2CCC[C@@H]2c2cccc(Cc3ccc(F)cc3)n2)cc1
",4.7263,0.570301595661,2.6481113211641802
"Cc1cccc(O[C@H](C)C(=O)Nc2ccc3c(c2)COC3)c1
",3.43122,0.920731813035,2.5079714830511697
"COc1cc(CN2COc3ccc4c(C)c(C)c(=O)oc4c3C2)cc(OC)c1OC
",3.78774,0.573997377951,2.5995212854854426
"C[C@@H]1COCCN1C(=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1
",2.4626,0.8179469621009999,3.701477494703028
"Clc1cccnc1N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1
",1.7515,0.8934317641410001,3.7772212716717295
"O=C(NCc1cccc2ccccc12)NCc1cnn2ccccc12
",3.4869,0.588344384102,2.1656373068627133
"CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
",3.3627,0.738729499861,2.194108728094616
"CC(C)c1nc2cc(NC(=O)C(=O)NCC(=O)N3CCCC3)ccc2o1
",1.6283,0.8154031669640001,2.3408800690210896
"CC(C)C(=O)Nc1ccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)cc1
",1.7442,0.7460564154479999,2.688987988884648
"O=C(Nc1cccc(Br)c1)c1nn(-c2ccc(F)cc2)c2c1CCC2
",4.5149,0.6724832233310001,2.105655082330488
"Cc1nnc(-c2cccc(C(=O)Nc3ccc4ccccc4n3)c2)o1
",3.84552,0.597510765701,2.059934481698244
"Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(Cl)c2)cc1C
",3.82364,0.892899557303,1.9846422620107464
"CN(CCN1CCOCC1)S(=O)(=O)c1c(Cl)cccc1Cl
",1.9461,0.8165973011740001,2.229549721227926
"CNC(=O)[C@H]1CN(CC(=O)Nc2cc(C)ccc2C)c2ccccc2O1
",2.2555400000000003,0.886468878633,2.6070579555358115
"CC(C)[NH+]1CCC(CNC(=O)c2ccco2)CC1
",0.7127,0.842157509603,3.5793855617385213
"Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)COc1ccccc1Cl
",3.44862,0.459296992487,2.02436963082547
"C[NH+](CC(=O)N1CCC[C@H](COc2ccc(F)cc2)C1)Cc1ccccn1
",1.5530000000000002,0.8097334839810001,3.646679651804892
"O=C([O-])CC1(NS(=O)(=O)C[C@H]2CCCO2)CCC1
",-0.8525,0.713621228428,3.716605467083959
"Cc1ccc(NC(=O)Cc2csc(COc3ccccc3)n2)cc1Cl
",4.86512,0.6422984226780001,1.9575396977151025
"CC(C)c1cccc(C(C)C)c1NC(=O)COc1cccc[n+]1[O-]
",3.5843,0.6347851442010001,2.5453272095844235
"Cc1ccc(-c2ncco2)cc1NC(=O)NC[C@H](C)CCO
",2.79002,0.7607998905619999,2.8383827556495387
"C[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1
",0.8094,0.8210733963779999,3.4333792445791023
"CCOC(=O)c1ccc(S(=O)(=O)/N=C(\N)Nc2nc3ccccc3o2)cc1
",2.12,0.386594311469,2.4178012654817462
"Cc1cc(C)cc(NC(=O)c2ccccc2SCc2c(C)noc2C)c1
",5.45288,0.591557286042,2.169054989990532
"O=C(CCc1ccsc1)Nc1ccc(-c2nccs2)cc1
",4.4429,0.7234827176399999,2.094686796610828
"C[C@H](CCc1cccc(F)c1)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O
",2.6738,0.7901432048739999,3.1934743309468536
"[NH3+]Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
",2.8901,0.7631527330679999,2.507524301731559
"CSCc1ccc(C(=O)NC[C@@H](C)Cn2cccn2)cc1
",2.8122,0.8497729894220001,2.6506359221207583
"Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)OCO3)o1
",4.29842,0.646932269568,2.1446425298853584
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)[O-]
",-2.9902,0.6671494049710001,2.93721894356759
"C[C@@H]1C[NH+](CCc2ccc(N)cc2)C[C@H]1C
",0.982,0.739974840519,4.40714098188325
"COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[NH+](C)Cc2cccnc2)c1
",2.7605,0.481077745531,3.752386340394576
"Cc1nc(CN2CCN(C(=O)c3cccnc3OCC(F)F)CC2)no1
",1.37492,0.770555920098,2.5663914437256143
"CCCN1C(=O)c2c(C(=O)Nc3ccc(C)cc3Cl)ncn2C[C@@]1(C)C(=O)NC1CCCC1
",3.78052,0.649609351064,3.209874216651928
"N#C[C@@H](NC(=O)c1ccoc1)C1CCCCC1
",2.48188,0.869381759373,3.0121052885526938
"CCN(c1ccccc1[C@H](C)[NH3+])C(C)C
",2.2242,0.808224743047,3.3545138820309672
"O=C(Nc1nc2c(s1)C[NH+](Cc1ccc(F)c(F)c1)CC2)c1ccco1
",2.4078,0.7354094057230001,3.8430476373060958
"C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](c1ccccc1)c1ccccn1
",4.4032,0.599975028472,2.800731011198321
"CCc1ccc(S(=O)(=O)Cc2noc(C(=O)[O-])n2)cc1
",-0.0306,0.782834949422,2.7249555156711587
"CC(C)C[C@](C)(O)CNC(=O)N[C@@H]1CCOC1
",0.8716,0.6822443675030001,3.2983562121212917
"CO[C@H]1CCCC[C@@H]1Nc1nc(N(C)C)cc(C(F)(F)F)n1
",2.9309,0.916632720993,3.3717527867985964
"COc1cc(-c2n[nH]c(C)c2NC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
",4.70832,0.516388080007,2.2382632121195147
"CC(=O)Nc1ccc(F)c(NC(=O)Cc2ccccc2Cl)c1
",3.6187,0.880483534485,1.743657783416264
"CCNc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-]
",3.3227,0.6301419556710001,2.2617954657211072
"CCC(CC)[C@@H](NC(=O)NC)c1cccs1
",3.1544,0.803982752538,2.94051238542853
"NC(=O)c1ccc(NC(=O)CC2CCC2)cc1Cl
",2.5676,0.8771284766099999,1.8570904652383808
"CCOc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-]
",3.72604,0.472387091738,2.1188546651109696
"C[C@@H]1C[C@H](N2CCCC[C@@H]2C[NH3+])CS1
",0.9768,0.7548757915559999,4.713926727530856
"C[C@@H](CCc1ccc(O)cc1)NC(=O)C(=O)Nc1ccccc1C(C)(C)C
",3.7657,0.682456558639,2.5605543965827438
"CC(C)C[C@@H]([NH2+][C@H]1CCOC2(CCOCC2)C1)C(=O)[O-]
",-0.5574,0.764723718846,5.275543625592967
"CN(C)c1ccc([C@@H](O)CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
",1.4663,0.753379364791,2.477627136023976
"COC(=O)c1cccc(/C=C/[NH+](C)C)c1[N+](=O)[O-]
",0.4966,0.489803205044,3.427136579838069
"COc1ccc(-n2[nH]c3[nH]c(-c4ccc5ccccc5c4)cc(=O)c3c2=O)cc1
",3.8359,0.48127493562,2.470986350092653
"CCCCN(C(=O)[C@@H]1CCC(=O)O1)[C@@H](CC)c1ccccc1
",3.472,0.7088106872409999,3.1011773525554216
"CC[C@H]1CCC[C@H](n2c(=S)[nH]c3c(C)ccnc32)C1
",4.54361,0.780239535888,3.418934783392769
"CCOc1cc(C(=O)Nc2cc(C(C)C)c(O)cc2C)ccc1OC
",4.483619999999998,0.725770849172,1.985052367398364
"Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1
",3.96474,0.470557618532,2.2602539422404533
"COc1nccnc1COCCC[C@H]1CCCC[NH2+]1
",0.8979,0.756168789135,4.18854706938893
"Cc1ccc([C@H](C)NC(=O)N[C@H]2CCC[NH+](C)C2)cc1F
",1.17142,0.779456030828,4.153632255639587
"CCCCN(Cc1ncoc1C(C)C)[C@H]1CCS(=O)(=O)C1
",2.5872,0.771852347324,3.465162341218903
"O=C(NNC(=O)C1(c2ccccc2)CC1)C(=O)NC1CC1
",0.1442,0.560062243617,2.2497985275939723
"CC[NH+]1CCC(NC(=O)COc2ccccc2Br)CC1
",1.0113,0.8506747694310001,3.3090906941768634
"Cc1ccc(NC(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)c(C)c1
",2.90764,0.7791159580979999,2.230686104848276
"C/C(=N/NC(=O)c1cc(-c2ccc(C)s2)n[nH]1)c1ccc(O)cc1
",3.30622,0.49378304108,2.469039591320336
"Cc1nc(Br)ccc1NC(=O)N1CCC[C@@H]1c1ccco1
",4.11452,0.798032310258,2.945651306736144
"CCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(OC)cc3)cc12
",4.14572,0.486673732767,2.014812629611184
"O=C(c1ccc(C[NH+]2CCC[C@H]2C2CCCC2)cc1)N1CCCC1
",2.6601,0.900018250044,3.868946090589941
"Cn1cc(C[C@@H]2CCN(c3nccc(OCc4ccccc4)n3)C2)cn1
",2.8581,0.6797774113249999,2.8488959969464553
"CN(C)C(=S)Sc1ccsc1
",2.6867,0.50803281575,3.2176695670664603
"C[N+]1(C)CCc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3
",3.312,0.6817933324359999,3.460706235798422
"C[C@@H](c1ccc(Cl)c(Cl)c1)[S@@](=O)CC(=O)NC1CCCC1
",3.8619,0.8501974720350001,3.222135914765495
"COc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC
",4.44686,0.599129675654,3.7862466450636982
"Cc1cccnc1CNC(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",0.25482,0.756781317194,4.013682312915367
"C=CCNC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1
",2.4132,0.806917255822,2.1140109502388658
"CCOc1ccc(NC(=O)/C(C#N)=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)cc1
",3.5609,0.4081610641390001,3.417323477384357
"O=C(NC[C@H](O)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",1.2531,0.4188046200990001,2.397157823579517
"C[C@@H]1CN(C(=O)c2c[nH]nc2-c2ccccc2F)CCO1
",2.0767,0.924488423478,3.034797460582297
"CNc1nc(C)cc(-c2cccc3cnccc23)n1
",3.04192,0.750582648224,2.234845866601441
"C[C@@H](CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(C(F)(F)F)cc1
",3.0637,0.7078992946610001,2.594933081197979
"CC1CCN(S(=O)(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)CC1
",0.3479,0.6853979366140001,3.3613076433098144
"Cc1nc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2C)sc1C
",3.4253400000000003,0.675709360282,2.2564927746381827
"Cc1csc([C@@H](C)NC(=O)NC[C@H](C)[NH+]2CCc3ccccc3C2)n1
",1.84142,0.768046663912,4.347096814635078
"OC[C@@]1(Cc2cccc(O)c2)CCC[NH2+]C1
",0.2706,0.7037286725599999,4.021862248608828
"CNC(=O)[C@H]1CCC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)C1
",0.2185,0.85020936015,4.19877941405616
"COc1cccc([C@H]2Nc3ccc(C(=O)NC(C)(C)C)cc3[C@@H]3C=CC[C@@H]23)c1O
",4.7556,0.629998677716,3.4821787556676345
"O=C(NCc1[nH+]ccn1CCc1ccccc1)c1ccc2c(c1)OCO2
",2.2036,0.7432410668899999,2.9134099090440806
"CC(C)CCC[NH2+][C@H]1CCOC2(CCCCC2)C1
",2.8679,0.744420673059,4.575623638836549
"CC[C@H]1C[S@](=O)C[C@H](C(C)C)[NH2+]1
",0.1153,0.6764190135699999,5.823927030169632
"CNC(=O)COc1ccc(C(=O)N2CC[C@@H](C)[C@H]3CCCC[C@@H]32)cc1OC
",2.8608,0.854104172708,3.187639391126132
"Cn1c(SCCC(=O)Nc2ccccc2F)nnc1-c1ccco1
",3.3351,0.680529728994,2.1692635732207872
"COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)ccc1O
",3.97872,0.518518871971,3.1457120146834017
"FC(F)(F)c1ccc(C2=NN=CC2)cc1
",2.884,0.677959789235,2.7063605913313893
"O=C(c1cnc(C2CC2)s1)N1CCC[C@H](n2cc[nH+]c2)C1
",2.1134,0.875220796367,4.084013526156069
"COC[C@@H](C)NC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1
",3.7487,0.828497470854,2.5160650605738404
"CSc1ccc(Cl)c(C(=O)NC2CC[NH+](CC(N)=O)CC2)c1
",0.3243,0.690098063512,3.539020456808446
"N#CC1(CSc2nnc(-c3ccncc3)o2)CC1
",2.52748,0.783007368742,2.879786136051086
"CC(C)N(C)c1ccc(NCc2ccc(-n3cncn3)cc2)cc1F
",3.8631,0.716908075121,2.3397621787551905
"Cn1c(Cc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)nc2ccccc21
",4.4622,0.428870781969,2.3419529343716263
"Cc1cncc(C(=O)Nc2nc3ccc(C)cc3s2)c1
",3.5604400000000003,0.763200831005,2.032732799440021
"CCn1cc[nH+]c1C[C@@H](O)c1cc(F)cc(Br)c1
",2.4998,0.924146591303,4.120538804603582
"CC[NH2+][C@@H]([C@H]1CCC[C@H](CC)C1)C(C)(C)OC
",2.5797,0.759119827591,4.5542379410705776
"C[C@H](CC#N)N(C)C(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1
",2.65048,0.8861498605179999,2.995120062058369
"Cc1ccc(-c2nnco2)cc1NC(=O)N(C)CC(=O)Nc1ccccc1
",3.14742,0.71343676507,2.2342746131866718
"CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)CCc1ccsc1
",2.4969,0.923674331847,3.0536164526247376
"CC[C@H]1CCC[NH+](CC(=O)N[C@@H](C)C(=O)N2CCCCC2)C1
",0.2085,0.7815396659780001,4.316387315402647
"CC(C)(C)SC[C@@H](O)C[C@H]1CCCN(S(C)(=O)=O)C1
",1.9407,0.847858986304,3.4736325269825117
"C1C[C@@H]2CN(C[C@@H]3COCCO3)CC[NH+]2C1
",-1.2353,0.6745214178229999,5.175089232571665
"COc1ccccc1/C=C/c1nn2c(C[NH+]3CCCCC3)nnc2s1
",1.9336,0.7633888732520001,3.688508408733816
"Cc1nc(-c2cccc(NC(=O)CNc3cc4c(cc3Cl)OCCCO4)c2)cs1
",4.98382,0.572668934906,2.365630306136609
"NC(=O)c1ccccc1NC[C@]1(c2ccc(F)cc2)CCOC1
",2.6948,0.8877546698569999,2.7574351515855007
"NS(=O)(=O)Cc1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1
",0.7353,0.723749593025,2.204320466945875
"[NH3+][C@H](c1cc(F)cc(Br)c1)C1CCOCC1
",2.2978,0.892329674636,3.5812023154984605
"Cc1ccc([C@H](O)C[NH2+][C@H]2CC(=O)N(Cc3ccccc3)[C@@H]2C)cc1
",1.78142,0.848930943012,3.844210357430312
"CN(C)C(=O)C1(CNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)CCCC1
",0.6975,0.788778098495,3.24629251826602
"Cn1nc2c(cc1=O)CN(c1cc[nH+]c3cc(Cl)ccc13)CC2
",1.9637,0.6901132773630001,3.545199912833974
"COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Sc2ncnc(NCCC3=c4ccccc4=[NH+]C3)c2[C@@H]1C
",-0.4149,0.457598736398,4.751772207479752
"CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](C)C)cc1OC
",1.89,0.632302944873,3.388100143222021
"C/C(=C\c1ccc2ncccc2c1)C[NH3+]
",1.88,0.79282098735,2.8356912583388
"CCN(C[C@H](C)C(=O)OC)C(=O)c1ncccc1C(F)(F)F
",2.3716,0.782721936437,2.9081399559575747
"C/C(=C/C(=O)N(C)CC(=O)N(C)C)c1ccccc1OC(F)F
",2.2379,0.7553096116169999,2.52465150059048
"Cc1ccc(C(N)=O)cc1NC(=O)N(C1CC1)[C@@H]1CCCc2ccccc21
",4.16782,0.822100081177,2.7360802473322785
"CCN(Cc1cccs1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1
",3.2035,0.6950125278560001,2.17105733835624
"Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]1
",2.76072,0.6875862842270001,2.158002219218874
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC(=O)NCc2ccco2)cc1
",1.8889,0.716829304902,2.595691069363662
"Cc1cnc(CCNc2ccc(C(=O)Nc3ccccc3)nn2)s1
",3.14842,0.711144489073,2.332018518275733
"NC(=O)[C@H]1CC[C@@H](C[NH2+][C@@H]2CCCC[C@@H]2C2CCCCC2)O1
",1.7218,0.818014655032,4.539454901652013
"Cc1nc2cc(N[C@H](C)C(=O)N(C(C)C)C(C)C)ccc2o1
",3.5820199999999995,0.894280003886,2.9204631947293223
"N#C[C@]1(NC(=O)c2ccc3ccc(Cl)cc3n2)CCSC1
",3.01728,0.9143804547,3.158432075966912
"CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccoc1
",2.31448,0.854755402197,3.3033580971870715
"CN(C)C(=O)c1ccc(CSCC(=O)NCc2cccs2)cc1
",2.9995,0.8280707771570001,2.06195208066614
"COC(=O)c1cc(F)ccc1N[C@@H]1CCC[C@@H]([NH3+])C1
",1.5773,0.824434502825,3.515047313629826
"CS[C@H](C)C(=O)N1CC[C@@H](c2ccccc2C)C1
",3.06242,0.8253106869750001,2.877527009449908
"CC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(Cc4ccccc4)CC3)ccc21
",2.5567,0.8184400987279999,3.701309750682343
"O=[N+]([O-])c1cnc(NC[C@@H]2CCCC[NH2+]2)c(Br)c1
",1.2801,0.654679216511,4.232688632657881
"CCCn1cc(C(=O)Nc2nncs2)c2ccccc21
",3.1551,0.79002488375,2.237409694595682
"O=C(C[C@H]1CCOc2ccccc21)Nc1ncn(Cc2ccccn2)n1
",2.6163,0.763287977037,2.9414404524909106
"CCc1nn(C)cc1CNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
",2.3262,0.835054341336,2.2872533247832703
"CCC(=O)N1CCC[NH+](Cc2cc(OC)c(OC)cc2-c2ccccc2)CC1
",2.398,0.833353382884,3.5360633078897137
"COC(=O)/N=c1/n(C)c2ccccc2n1CC(=O)c1cccs1
",2.5913,0.692005612994,2.693208885399869
"CC(=O)[C@H](NC(=O)CS[C@H](C)C(C)C)C(C)C
",2.4939,0.7630282468590001,3.2990623799676024
"C[S@](=O)Cc1cccc(NCc2csc3ccccc23)c1
",4.3919,0.724092501858,2.7633355942519056
"O=C(Nc1ccccc1Cn1cccn1)N1CCC[C@H]1c1ccsc1
",4.3619,0.726290663158,2.8138266563683505
"CC(C)CCO[C@H]1CCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)C1
",1.2677,0.803820645401,3.3000085245035145
"Cn1cccc1CCC(=O)N1CCC2(CC1)c1ccccc1C[C@H]2O
",2.4351,0.934029987993,3.5095458395538213
"Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4C)o3)C2=O)cc1
",4.67824,0.496682551954,2.4223358796188474
"O=C(NC[C@@H]1CCC[C@@H](O)C1)C(=O)Nc1ccc2c(c1)C(=O)CCC2
",1.8114,0.7339398374799999,3.069029528193683
"O=C(CCc1ccccc1)Nc1ccccc1Oc1ccsc1C(=O)[O-]
",3.4752,0.679178066882,2.318208566386737
"CC[NH+]1CCC(=NNC(=O)c2ccco2)CC1
",0.064,0.74938465198,3.9019899727353753
"COc1ccccc1CNC(=O)C[C@@H](C)n1ccc(C)n1
",2.46762,0.887062939705,2.6088053614949445
"CCc1onc(C)c1NC(=O)NC[C@H](O)C1CCCC1
",2.21802,0.7740006072169999,3.1370647454316765
"C[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",3.6493,0.456238962209,2.6324584465647725
"Cc1c(C(=O)N2CCC[C@H](C[NH+]3CCCCC3)C2)n(C)c2ccc(F)cc12
",2.54682,0.8800337647759999,3.9490993624277104
"N#C[C@H]1CCCO[C@@H]1CCc1ccccc1
",2.93798,0.76925035051,2.997300981883248
"O=C(COc1ccc2c(c1)OCO2)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1
",3.4582,0.57306147394,2.8775402475584717
"CCc1nc2c(s1)[C@H](N(C)C(=O)c1cc(C)cc(OC)c1O)CCC2
",3.87772,0.869670849919,3.2812566482331254
"CC(C)[C@@H](C#N)OC(=O)c1cccc(NC(=O)C(C)(C)C)c1
",3.37618,0.848013028023,2.8764131655066465
"C[C@H](OC[C@H](O)CNC(=O)c1ccncc1)c1ccccc1
",1.9501,0.8242450301199999,2.737737402183212
"COC(=O)[C@H]1C[S@](=O)[C@H]2Cc3ccc(OC)cc3[C@H]2N1
",0.5545,0.8231927651469999,4.1777476145819685
"Cc1nc(C)c(CNC(=O)N2CCC([NH+]3CCCC3)CC2)s1
",1.11264,0.8869022136210001,3.8327299505933503
"C[C@H](CC(=O)Nc1ccnn1C[C@H]1CCOC1)Cc1ccc(Cl)cc1
",3.7804,0.791659905225,3.1645172042500205
"CCc1cnc(N[C@H](CCO)c2ccc(C)cc2)nc1
",2.88302,0.841176373111,2.678668259023347
"COc1cccc(/C([O-])=C(/C#N)C(=O)Nc2ccc(F)c(Cl)c2)c1
",2.72138,0.52170941432,2.57240063615785
"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)NCCC1=CCCCC1
",4.0169,0.7613926592300001,3.3636656779187355
"CCOc1ccc(S(=O)(=O)N[C@H](C)c2ccc(OC)cc2)cc1
",3.1334,0.8328639034090001,2.148666641970115
"O=C(/C=C/c1ccc(F)cc1)NC(=S)NNS(=O)(=O)c1ccccc1
",1.7231,0.421610012285,2.181409038374444
"O=C(CSc1ncnc2ccsc12)c1cc(F)ccc1F
",3.9445,0.4002959750110001,2.3827728512013997
"C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O
",0.9468,0.744359104771,2.9938566834850318
"O=Cc1cccnc1Sc1ccc(Br)cc1
",3.8078,0.781673154882,2.2870812512680647
"CCc1nn([C@H](C)C(=O)NCc2ccccc2C)c(=O)c2cc3occc3n12
",2.99042,0.5729338801789999,3.128927363391174
"CCCC[C@H]1C[C@]1(Br)[C@@H](O)c1ccccc1
",4.0638,0.778078685243,3.6351023094947417
"C[C@H](Cc1ccsc1)N(C)C(=O)N[C@@H](Cn1cncn1)c1ccccc1
",3.3535,0.6815763533470001,3.323108765229347
"Cc1ccc(N[C@@H](C)C(=O)Nc2cc(C)on2)cc1
",2.73054,0.881124908973,2.3835517241681146
"CS(=O)(=O)N[C@@H]1CC[NH+](Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
",1.4306,0.7713347006929999,4.337507239215056
"CCc1nc2n(n1)CCC[C@H]2NC(=O)NCC(C)(C)c1cccc(Cl)c1
",3.6058,0.8168943738969999,3.213830558275537
"COc1ccc(C(=O)NCC(=O)c2ccc(Br)cc2)cc1
",3.0704,0.835231147969,1.634485080666849
"O=C1[C@@H](Nc2ccc(CO)cc2)CCN1c1cccc(Cl)c1
",3.0497,0.900830372973,2.507494559974248
"Cc1ccc2nc(Sc3c([N+](=O)[O-])ncn3C)[nH]c2c1
",2.6642200000000003,0.588814877589,2.7478053558309976
"CCC[NH2+]C[C@H](Cc1ccccc1C)c1ccccc1F
",3.43382,0.7354111758140001,3.410044383659221
"CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21
",4.8315,0.669070081761,2.349076284145319
"Cc1ccc(C)c(NC(=O)CSc2nccn2-c2cccc(C)c2C)c1
",4.83678,0.6296685842809999,2.0979199004225637
"CO[C@@H]1CCCN(C(=O)NCc2ccccc2C[NH+](C)Cc2ccco2)C1
",1.8149,0.7848240921840001,3.839141190266431
"Cc1sc(-c2ccco2)nc1C(=O)N[C@@H]1C[C@H]1C
",2.84972,0.918278961041,3.2137337786806786
"Cc1ncccc1NC(=O)[C@H]1CCCC[NH+]1C
",0.39572,0.794590381506,4.265484472990858
"COc1c(F)cc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1F
",2.5536,0.897795437985,2.7693404609421552
"CC(C)CNS(=O)(=O)c1ccc2c(c1)OCCO2
",1.3921,0.908029809571,2.0492068106072985
"Cc1cc(C)c(NC(=O)N[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)c(Cl)n1
",4.45116,0.456009966894,2.8090059718491567
"Cc1ccccc1COc1ccccc1C(=O)NCC(N)=O
",1.78912,0.858851198487,1.7663697591718694
"CCNC(=O)NC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",2.9487,0.8060836312819999,2.2544306061878205
"C[NH+]1CCN(c2ccc(NC(=O)[C@H](c3ccccc3)[NH+]3CCCC3)cc2)CC1
",0.3798,0.717538164703,4.377361272242435
"CCOc1ccc(CNC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(CC)cc2)cc1
",4.92844,0.433848451668,2.175973407653755
"CCc1noc(CC)c1CNC(=O)Nc1cc(Br)ccc1C
",4.1920199999999985,0.8010132619679999,2.493345299179192
"C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)NC3CC3)CC2)C1
",0.9805,0.854704689004,2.8942720872010583
"C[C@@H](NC(=O)CC1CCN(C(=O)[C@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1)c1ccccc1
",0.7090000000000001,0.755039034457,3.80078682549851
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@@H]1CCCN1C(=O)C1CC1
",2.98952,0.919584339605,2.7033140037373884
"O=C(Nc1ccc(O)cc1)c1c[nH]c2cccc(Br)c12
",3.8883,0.603586775638,2.0767732852699794
"CC[C@H]1C[NH+]2CCC[C@@H]2CN1C1CCS(=O)(=O)CC1
",-0.2949,0.7849747032950001,5.05839098279913
"Cc1ccccc1NC(=O)NNC(=O)CCC(=O)c1ccc(F)c(F)c1
",3.08902,0.557935755058,2.0302044894636597
"C[C@H](CN1CCN(c2cccc[nH+]2)CC1)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.624,0.6460122182810001,4.911008027752663
"CC(C)NC(=O)c1cc(C(F)(F)F)ccc1NN
",2.1292,0.578631160283,2.103249468545106
"COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2c(C)noc2C)c1C
",2.45118,0.651930035146,2.8932123490540427
"CCn1nnc2cc(C(=O)Nc3ccc(F)cc3F)ccc21
",2.9817,0.800791116333,1.9977858882041275
"C=C(C)COc1ccc(C(=O)Nc2ccc(C)cc2C)cc1
",4.51064,0.788099064826,1.7380194479812072
"CN(C)C(=O)C[NH2+]CCC(=O)NC1CC1
",-1.6933,0.549614250565,3.49953504188084
"COc1c(C)c[nH+]c(CN(C)c2c(C)noc2C)c1C
",2.36738,0.86062613551,3.7687568210324627
"CCc1cc(CN(C)Cc2c(CO)c[nH+]c(C)c2[O-])on1
",0.55742,0.8561951541689999,3.984609402925537
"Nc1nc(SCC(=O)NCc2ccccc2Cl)ncc1S(=O)(=O)c1ccc(Cl)s1
",3.6684,0.374101426601,2.57859825485456
"CN(CCc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1
",3.9115,0.7416777292290001,2.0775855512427657
"CCOCCO[C@H]1CCN(C(=O)c2nc(C3CC3)n3ccccc23)C1
",2.4793,0.724321592462,3.026498537865232
"CCn1cc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)cn1
",1.824,0.917500312432,2.5982970789227546
"Cc1[nH+]ccn1CCNS(=O)(=O)c1ccc2ccccc2c1
",1.74232,0.784949691728,2.9898068736702723
"Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@H]2c1ccco1
",3.7708,0.471439687696,3.3169645935139305
"CCC[C@@H](NC(=O)c1ccc(Cl)cn1)C(=O)OC
",1.8065,0.834537758418,2.455822735529797
"C[C@H](OC(=O)c1cnn(CC(=O)NC2CCCCC2)c1)[C@@H]1CCCO1
",2.0563,0.79864100307,3.3064402811730997
"O=C(NCc1cccnc1OC1CCCC1)c1ccc(N2CCNC2=O)cc1
",2.8626,0.801130443891,2.334287657233018
"C[C@H](NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccccc1)c1ccc(Cl)cc1
",2.0591,0.697423594263,3.5902067851485318
"O=C(Nc1cc(F)ccc1F)c1noc2c1COc1ccccc1-2
",3.7645,0.7548143946699999,2.3171986902776425
"CC(=O)Nc1nc(C(=O)Oc2cccc(Br)c2)cs1
",3.0832,0.6797378953800001,2.1043665052081177
"CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3C2=O)cc1
",3.3919,0.511487042554,3.0839642695621503
"NS(=O)(=O)c1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
",2.2806,0.740665883645,2.2097845053980603
"O=C(NCc1csc(=O)[nH]1)[C@@H]1C[C@@H]1C1CC1
",1.0987,0.83561526096,3.8047963664986337
"CC(C)(C)NC(=O)CSc1nc2cc(Cl)ccc2s1
",3.9565,0.842137276211,2.186375274885464
"CN(Cc1nnc2ccccn12)C(=O)c1ccc(Cl)cc1
",2.6549,0.74426737044,2.079814389662939
"COc1ccc(Nc2nc3nccc(-c4ccc(OC)cc4)c3c(=O)[nH]2)cc1
",3.7459,0.537048286783,2.263346006201125
"CCCc1noc(CN2CCc3cc(F)ccc3C2)n1
",2.7195,0.855979763619,2.263648156134142
"Cc1cc(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH2+]3)cc(=O)[nH]1
",-0.37638,0.750955257614,5.049494982235377
"CC(C)C(=O)N1CCN(Cc2nc3cc(Cl)ccc3n2C)CC1
",2.5269,0.864442188641,2.15049001335845
"Cc1ccc([C@H](Nc2cc(C)nc3ncnn23)c2cccs2)cc1
",4.0041400000000005,0.590558782658,2.960087962821465
"CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21
",3.8386,0.540823556136,2.5866957521952045
"CSCCCNC(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1
",3.0791,0.662184125692,2.758278167010097
"O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)[C@@H]1COc2ccccc2O1
",-0.2014,0.751346048974,3.2095267132398684
"c1ccc2c(c1)nc(SCC[NH+]1CCCCC1)n1nnnc21
",0.8334,0.579886944736,3.684543636907037
"CCOCCO[C@H]1CCN(C(=O)[C@H]2CCO[C@@H]2C)C1
",1.0654,0.6870888197409999,3.605278162286311
"CCCc1[nH+]ccn1[C@@H]1CCCC(C)(C)[C@H]1[NH2+]C
",1.5677,0.85075768419,5.434665163296063
"CCc1ccc(N2C[C@@H](C(=O)N3CCCC[C@H]3CC)CC2=O)cc1
",3.393,0.833078007476,2.799531916859776
"O=C(Cn1c(-c2cccs2)noc1=O)Nc1ccc(OC(F)F)c(Cl)c1
",3.4583,0.668589512566,2.447245084827202
"CC[NH2+][C@H](c1ncc[nH]1)[C@@H]1CCCC[C@H]1CC
",2.2505,0.810829329259,4.603533320225584
"C=CCN1C(N)=[NH+]C[C@H]1c1ccc(OC)c(C)c1
",-0.05838,0.753893627842,3.844080958449736
"O=C1c2ccccc2-c2onc3c(N4CCCCCC4)cc(NCCN4CCOCC4)c1c23
",4.1637,0.474318256294,2.6735848444562045
"Cc1cc(CN(C)C(=O)Nc2ccc[nH+]c2N2CCOCC2)no1
",1.29762,0.922369412964,3.390522436097042
"Cc1n[nH]c(-n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)n1
",1.6610200000000002,0.51604624524,3.093672115684175
"O=C1C[C@]2(CCN(Cc3cccc4nonc34)C2)C(=O)N1
",0.4614,0.82366481721,3.6875034823213277
"CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)N2CCCC2)CC1
",-2.2511,0.580847262081,3.6838980772070418
"Cc1ccc(C)c(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1
",1.25454,0.628555301878,2.748277333852977
"CN(C)C(=O)c1ccc(CSc2ncc[nH]2)cc1
",2.4038,0.859991281395,2.214171082100512
"CC(C)(C)OC(=O)N1CCC[C@@H]1COCc1ccc(Cl)nc1
",3.6511,0.771446482965,2.765565898471817
"CC(C)[C@H](C(=O)[O-])[NH+]1CC2(CCCCCC2)C1
",8.881784197e-16,0.774949632661,4.906709847425093
"COc1ccc(N2C(=O)CC[C@@H](C(=O)NC3CCCCC3)[C@@H]2c2ccccc2OC)cc1
",4.637,0.684801113889,2.9724600683288465
"O=C(c1ccc(Br)cc1)N1CCN(C2=[NH+]N=C(c3ccccc3)CS2)CC1
",1.7946,0.77442107572,2.901593537300533
"CC1(C)Cc2nc(N3CCCC3)ncc2[C@H](NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)C1
",3.3877,0.762832940509,3.504522610134868
"Cc1cccc(COC2C[NH2+]C2)n1
",-0.14778,0.7229404823989999,3.4864418290109054
"C[C@@H](C(=O)Nc1ccccc1C#N)n1ccnc1C#N
",1.82616,0.921551400422,2.9881716135635443
"O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cc2c([nH]c1=O)CCCC2
",2.8114,0.7393952962520001,2.314627009433313
"C[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(F)cc1F
",2.1201,0.69717538104,3.222997032757381
"C[C@@H]1CCCCN1c1cccc(N)[nH+]1
",1.4617,0.739058373091,4.036929425842265
"N#C[C@H]1CN(CC2(CS)CCCC2)CCO1
",1.70098,0.7689074140659999,3.8567288037927745
"C=C(C)C[C@@H]([NH3+])c1ncccc1C
",1.63922,0.706401281096,3.7925740297193937
"CSc1ccc(C(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)cc1
",4.9814,0.537668987011,2.5335041890971137
"CCc1nc(=O)c2ccccc2n1C1=CC[NH+](CC(=O)NCCOC)CC1
",-0.149,0.6850708055320001,4.008537124665472
"Cc1ccc(NC(=O)c2nn(C)c3c2CCc2sccc2-3)cc1Cl
",4.46132,0.703704306045,2.4651993198271214
"CCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2C)sc(C)c1C
",3.13614,0.851020238645,2.8558891423671278
"O=C(N/N=C(/C=C/c1ccccc1)c1ccccc1)c1ccc(O)cc1
",4.2397,0.51638612791,2.0610691655770204
"CC1(C)CCCC[C@H]1NC(=O)c1cc(N)ccc1Cl
",3.6208,0.7922389166689999,2.7547135529054145
"Cc1cc(N2CCN(c3nc(C4CC4)ns3)CC2)nc(C(C)C)[nH+]1
",2.38302,0.851857493134,3.5262952474289326
"O=S(=O)(NCc1ccccc1OC(F)(F)F)c1cccs1
",3.1252,0.899934491709,2.168418951997156
"O=C(Nc1ccc(C[S@](=O)c2ccc(Cl)cc2)cc1)c1ccccc1
",4.9001,0.664881153962,2.3382812301729228
"COc1cc(CN2CCO[C@H](c3nccs3)C2)c(SC)cc1OC
",3.4557,0.714171749923,3.156385373237136
"CC(C)C[C@@H](C[NH3+])C(=O)NCC1(O)CCCCCC1
",1.0921,0.640873645213,3.4975250913669536
"COc1cccc(C2=NC(=O)[C@H](C#N)C=C2)c1
",1.72048,0.7768582618100001,3.3445196527599155
"Cc1c(CCC(=O)NCc2ccncc2)cnn1C
",1.37252,0.8903356663330001,2.1355053537809265
"O=C1CC[C@H](C(=O)NCc2cc(Cl)ccc2OC(F)F)N1
",1.8362,0.876059364585,2.756566319998744
"O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
",2.9936,0.4177438807810001,2.2650802356815216
"C#CC[C@@H](OC(=O)[C@@H]1CSc2ccccc21)C1CC1
",3.221,0.612031894532,3.820668116726101
"Cc1ccc(NC(=O)N2CCC[C@@H]2[C@H]2CCCC2=O)cc1
",3.36052,0.8888234056000001,2.8096861269670885
"N#Cc1cccc(Nc2ncncc2N)c1
",1.67408,0.794891282273,2.278370214478766
"O=[N+]([O-])c1ccc2nnn(C(=S)c3ccco3)c2c1
",2.1563,0.405415406804,2.7592540717296448
"CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@H](c3cccnc3)C3=C2CC(C)(C)CC3=O)s1
",4.37448,0.652264264745,3.4887411215700563
"Cc1cc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)[nH]n1
",3.22262,0.7396063297050001,2.772119681818072
"CC(=O)Nc1ccc(CNCCc2nncn2C2CC2)cc1
",1.9037,0.7707212957199999,2.2472200604834605
"CC[C@@H]1CC[C@@H](N(CCC#N)Cc2ccccn2)C1
",3.37598,0.768937559703,3.1723530584510424
"CN1C(N)=[NH+]C[C@H]1c1ccc2c(c1)OCCO2
",-1.1604,0.677791968159,3.823159291692411
"O=C(CCc1ccccc1Cl)NNC(=O)Cc1cccc2ccccc12
",3.8159,0.653591391477,1.909542104848274
"Cc1ccc(C(N)=O)cc1NC(=O)C(=O)N[C@H]1C[C@@H]1C
",0.55702,0.715830983657,2.774102264190505
"Cc1cc(F)c(N)cc1S(=O)(=O)N(C)[C@H](C)C(C)(C)C
",2.77142,0.868243421565,2.9697404047723346
"Cc1ccc(SCC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1
",3.01682,0.85978398015,3.4871248600544598
"CC(C)c1c(C(=O)NCCc2cc(F)cc(F)c2)cnn1-c1ccc(F)cc1
",4.3855,0.653194136879,2.2445815091597052
"C[C@H]1CCc2nc(/C(C#N)=C/c3cc([N+](=O)[O-])ccc3OC(F)F)sc2C1
",4.84168,0.39518454389,3.2993410327573813
"C#CC[C@@H](C)OC(=O)CCOc1c(C)cccc1C
",3.02734,0.5759560594259999,2.872632191958669
"C[C@H](c1cccnc1)[NH+](C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
",0.5218,0.783243839784,3.7618858421524246
"C[C@H](CCO)CNC(=O)N[C@H](C)c1cnn(C)c1
",0.7988,0.7136747191600001,3.1508988587434725
"COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4ccc(O)cc4)CC3)C2=O)cc1Cl
",2.1486,0.7531347158670001,3.750617335780172
"Cc1ccc(NC(=O)C(=O)NC[C@@]2(O)CCc3ccccc32)cc1F
",2.0228200000000003,0.750621871894,2.8226540873157813
"Cc1c(C(=O)N(C)[C@H](C)CS(C)(=O)=O)sc2nc(C(F)(F)F)ccc12
",3.12862,0.78855760301,3.225619159167008
"CCOC(=O)c1nnnn1[C@H](C)[C@H](C)O
",-0.2084,0.720426466251,3.5400333176465253
"COc1ccccc1O[C@H](C)CNC1=NS(=O)(=O)c2ccccc21
",2.2012,0.900628617935,2.753377277624308
"CC(C)N(CC[NH+]1CCCC1)C[C@@H]1CCCCO1
",0.9446,0.771959777684,4.364886248390564
"CC(C)(C(=O)OC[C@H]1CC(=O)N(C2CC2)C1)c1ccccc1
",2.5183,0.7840230531319999,2.8300208795563044
"CC(=O)N1CCN([C@@H]2C[NH+](CC3(O)CCC(C)CC3)C[C@@H]2C)CC1
",-0.0051,0.783245200985,4.561700943532525
"O=C(Nc1ccc(-n2cccn2)nc1)c1ccc2ccccc2n1
",3.0678,0.6229376464940001,2.1214793912056202
"Cc1nn(C)c(C)c1OS(=O)(=O)c1ccc(C(=O)C(C)C)cc1
",2.64334,0.61726040442,2.4020199747392805
"CCC1(CC)CCN(C(=O)CC[C@@H](C)CC[NH3+])C1
",2.0734,0.7468636787369999,3.7778761107260297
"O=c1ccc(-c2ccccc2F)nn1C[NH+]1CCC[C@@H]1Cc1ccccc1
",2.2969,0.7558852836509999,3.860940591060377
"CCN(CC)C(=O)C(=O)Nc1cccc(Br)c1
",2.256,0.8722943554479999,2.008500361104769
"COc1cccc(CNC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)c1
",2.6725,0.69579280259,2.1729342711684416
"Cc1nc(C)n(C[C@H]2CCCC[NH+]2[C@H](C)C(=O)Nc2cc(C)on2)n1
",0.65596,0.8439819946580001,4.653623971421952
"Cc1ncccc1C(=O)N(Cc1cccc(N)c1)C1CC1
",2.7770200000000003,0.871493377727,2.132273085881975
"Cc1ccc(F)cc1S(=O)(=O)NCCCCn1ccccc1=O
",2.05452,0.789422102365,2.1428335229738344
"O=C(c1cnsn1)N1CCCC[C@@H]1CCc1ccccc1
",3.1656,0.8588503773970001,2.7793536392423466
"COCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCC(OC)CC2)c1C
",2.29572,0.586968844117,2.6308512361766425
"CC[C@H](NC(=O)Cn1ccnc1)c1cccc(Cl)c1
",2.804,0.907633867932,2.5895212452131076
"C[C@@H](NC(=O)COc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2
",2.4427,0.885644483144,2.5817279045125723
"C[NH+]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",-0.6331,0.8230679205789999,3.6832889990438353
"C=CCc1cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)cc(OC)c1O
",2.5753,0.627579948199,3.464006157056616
"CCN(CC)c1ccc([C@H]2Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[C@@H]3C=CC[C@@H]23)cc1
",4.3802,0.612033481111,3.557617227722667
"CC(C)(C)CC(=O)N1CCC([NH2+]CC(=O)Nc2ccc(F)cc2)CC1
",1.7548,0.856039779215,3.0422967211264758
"O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1Cl)Nc1ccc(F)cc1
",4.0761,0.778852694679,2.0050460907033045
"C[C@@H]1CCCN(C(=O)C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)CC1
",2.8315,0.8328531843029999,2.8907893806139637
"CC(C)(C)OCc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1
",3.5077,0.904678327938,4.025372824418952
"Cc1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3)o2)nn1C
",2.6842200000000003,0.7989499265090001,2.2557442008592137
"Cc1cc(-c2cn3cc(C(=O)N(C)CC[NH+](C)C)nc3c(=O)n2C)c(C)o1
",0.12634,0.7087299329539999,3.7404269102047234
"CCc1ccc2[nH]c(=O)c(C[NH2+]CCc3ccc4c(c3)OCO4)cc2c1
",2.1253,0.671212353678,3.0459351574798568
"CN(Cc1ccco1)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21
",2.8934,0.8672189021979999,3.2064611740031044
"CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1
",4.17972,0.299979272874,2.0749676896163844
"COc1cccc(NCc2nc(C(C)(C)C)cs2)c1
",4.0613,0.8804955364120001,2.150403660505651
"CN(C[C@H](O)C1CC1)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",1.1053,0.8254637260619999,3.3384282969502745
"COc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C
",1.7919200000000002,0.44002686139,2.1274035002995597
"COc1ccc(CC2OCCO2)cc1F
",1.7497,0.769286164289,2.2716665713978337
"O=C(C[NH2+]C[C@@H]1COc2ccccc2O1)Nc1ccccc1
",1.0285,0.878493145006,3.2284025227806716
"Cc1nc(Nc2cc(C)n(C)n2)ccc1[N+](=O)[O-]
",2.08374,0.6653061392580001,2.6083827729306908
"C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3nccs3)C(=O)[C@@H]12
",2.6827,0.625807659692,4.143777628683562
"CC(C)CCC[C@@H](C)NC1=[NH+][C@@H](C(C)C)CS1
",1.9988,0.7649500011120001,4.5480107271714605
"O=C(Cc1ccc(F)cc1)OCC(=O)c1ccc[nH]1
",2.1224,0.664687250546,2.0723002255758
"Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1
",2.5653,0.789497542172,2.4165921864028874
"C[C@@H]([NH3+])C(=O)NC[C@]1(C)CCCO1
",-0.6979,0.640414318615,4.3853592895107765
"Cc1oc(-c2cccs2)nc1CSc1nncn2c1cc1occc12
",4.79272,0.406077431803,3.0053204669458724
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)[C@H]1C[C@H]1c1ccco1
",2.2059,0.914511057436,3.396524102925161
"C[C@@H]1C[C@H]([NH3+])CN(C(=O)c2ccco2)C1
",0.3721,0.74220412391,3.7735394714926804
"C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC[C@@H]1CCCO1
",3.1252,0.774051421893,3.5467853131646008
"CCN(C)[C@@H](C[NH3+])c1ccc(Br)o1
",1.2768,0.881796685153,4.020461941807305
"CC(C)c1ocnc1COc1cccc(C=O)c1
",3.1895,0.747823119517,2.6559149735032275
"CCC(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)C1
",1.0938,0.809188881007,3.169860415693286
"CNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
",1.34222,0.578207603465,2.77787438235473
"Cc1nn(C)c(C[C@H]([NH2+]C(C)C)c2ccc(F)cn2)c1Cl
",2.17162,0.922691086075,3.9172179464122565
"CN(Cc1[nH]cc[nH+]1)c1nc(-c2cccnc2)nc2c1cnn2C
",1.2039,0.617362385958,3.5989514853086995
"O=c1c2c3c(sc2ncn1C[C@H](O)COc1ccc(F)cc1)CCCC3
",2.9158,0.739449901575,2.755341791152251
"O=C(c1ccn2ccnc2c1)N1CC[C@H](Oc2cccc(Cl)c2)C1
",3.2812,0.721744000546,2.8814200507335532
"CCCN(Cc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1
",1.95738,0.8366647173790001,2.833391393783323
"Cc1[nH]c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C
",4.05034,0.629449858886,2.9174226932952845
"COC(=O)c1ccc(C)c(NC(=O)c2nc(SC)n3ccccc23)c1
",3.40352,0.562040678111,2.2420176098030162
"COCCCNc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3
",3.0707,0.7049946767659999,3.026887774638181
"CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2c(C[NH+](C)C)c1O
",2.45212,0.708487238101,3.324731588187893
"N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1[C@@H]1C=NN=C1c1ccccc1
",4.9474800000000005,0.650951365392,3.8842469889046662
"Cc1nc(N(C)Cc2cccc(OC(F)F)c2)c2cnn(C)c2n1
",2.90952,0.712413464252,2.546423848766139
"CC(C)N(C(=O)CSc1nc2sccc2c(=O)n1C)C1CCCC1
",3.2667,0.592757815633,2.5744612770095348
"Cc1ccc(NC(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1
",2.9220200000000003,0.907536856867,2.3055281585785075
"CCCOc1ccc(NC(=O)c2cc(C#N)cs2)cc1Cl
",4.31428,0.855282108158,2.21847360739436
"CN(C)S(=O)(=O)N1CCC[C@]2(CCC(=O)N(Cc3ccccn3)C2)C1
",1.0926,0.810165184677,3.5724272681252502
"C[C@@H]1CC(=O)Nc2c1c(NC(=O)Cc1ccc([N+](=O)[O-])cc1)nn2C
",1.9552,0.653037974177,3.183344273651185
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)CC[C@@H]1CCCC[NH2+]1
",-1.1306,0.737872392073,5.1299021100366735
"Cc1cccc(C)c1C(=O)NCc1ccc(N(C)S(C)(=O)=O)cc1
",2.62924,0.901998749388,2.0199196678953437
"N#Cc1cccc(C(=O)NCc2c(F)cccc2OC(F)F)c1
",3.22878,0.905459236778,2.1820440998969097
"CN(C(=O)c1ccc2ccc(Cl)cc2n1)c1ccc(F)c(F)c1
",4.4430000000000005,0.664712414985,2.1640051575892176
"COc1cc(NC(=O)Nc2cnn(Cc3ccccc3)c2)ccc1NC(C)=O
",3.5424,0.5957234917409999,2.006790236970355
"CC(C)NC(=O)c1ccccc1NC(=O)C[NH+](C)Cc1ccc(Cl)s1
",2.1931,0.691187178779,3.4568680194705834
"CC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3)nc21
",3.4542900000000003,0.687773138361,2.8758785610905337
"CCN1CCO[C@H](CN2CC(C)([NH3+])C2)C1
",-0.9767,0.689665149462,3.744875964582562
"O=C(N[C@H](c1ccccc1)c1ccccn1)N1CCC(CO)CC1
",2.5849,0.905638354113,2.581306644140147
"CC[C@@H](C)C[C@@H](CC)[NH2+][C@@H]1CCN(C(C)=O)C1
",1.3854,0.757326752243,4.629169713645829
"C[C@]1(C[NH2+][C@@H]2CCCSC2)CCCO1
",1.0145,0.7725434103899999,5.0720886269362495
"C[NH+](C)C[C@@H]1CCC(C)(C)[C@H]1[NH3+]
",-0.8224,0.5708198144309999,5.912213670920424
"C=CCN(CC=C)C(=O)N[C@H]1CCCn2c(C)nnc21
",1.80502,0.8393415908030001,3.427969965211896
"O=C1c2ccccc2-c2c1cccc2C(=O)N(CCO)CCO
",1.3248,0.753200052151,2.1881927907253136
"C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)c1ccc2nccnc2c1
",3.0997,0.761252965724,3.144719008913478
"Cn1cc(CNc2ccc(SC(C)(C)C)cc2)cn1
",3.9228,0.8289504806479999,2.3142768099976667
"Cc1ccccc1[C@H](C)Nc1cccc[nH+]1
",2.98222,0.824785000812,3.667987666669029
"COc1ccc(CCCNC(=O)N2CCOCC[C@H]2C)cc1OC
",2.4568,0.810446745801,2.575427730112997
"CSCC(=O)NNC(=O)CCCc1ccc(Cl)c(Cl)c1
",2.8265,0.780873795473,2.10507327790892
"CC[C@@](C)([C@@H](NC)c1cccnc1)[NH+](C)C
",0.6553,0.779902865138,4.321109210863571
"COc1ccc(C[S@](=O)[C@@H](C)C(=O)N(C)c2ccccc2)c(Cl)c1
",3.6488,0.7638457572409999,3.101199995839621
"CN(C)c1ncc(CN2CCN(C(=O)c3ccc(Cl)cc3F)CC2)s1
",2.9596,0.8069244455140001,2.326237829583235
"CC(C)COc1ccccc1-c1cc(COc2ccc(N)cc2)n[nH]1
",4.2727,0.60566597822,2.327116620792028
"Cc1nc([C@@H]2CCCN(Cc3nc4ccccc4nc3C)C2)cc(=O)[nH]1
",2.70954,0.78317727192,3.0926377911522502
"C[C@H]1C[C@H](c2cccc(F)c2)N(c2c(C#N)c(=O)n(C)c(=O)n2C)C1
",1.68228,0.8392521372399999,3.4360141499513785
"Cc1nsc(N(C)C(=O)[C@@H](C)CCC[C@H](C)[NH3+])c1C(=O)[O-]
",0.21462,0.796670671829,4.6710940290649905
"CSC1(C[NH2+][C@H]2CC[C@H](C)c3ccccc32)CCOCC1
",3.1006,0.913126894699,4.4835832644197975
"CC[C@@H](C(N)=O)N1CCN([C@@H](C#N)c2ccccc2)CC1
",1.13278,0.8917416820640001,3.0712806119736062
"Cc1ccc(C(=O)N[C@H](CO)c2ccco2)cc1Oc1ccncc1
",3.2387200000000003,0.709208717067,2.735848537865232
"c1cc(-c2nn3c(-c4ccncc4)nnc3s2)c2nnnn2c1
",1.3525,0.4889452417670001,2.8801658599303566
"CN(C)c1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2CO)cc1Cl
",2.0118,0.7267717652529999,3.062357338496964
"CCNc1cccc(CO[C@@H](C)COC)n1
",2.0649,0.7730389351129999,2.840885392421537
"CN(C)C(/C=C/Nc1ccc(S(=O)(=O)N(C)C)cc1)=C(C#N)C#N
",1.7253599999999998,0.6271261861990001,2.9494070828361725
"O=C([O-])[C@@H]1CCC[NH+](Cc2cc(=O)n3ncsc3n2)C1
",-2.3042,0.728137112578,5.131927411238094
"Cc1cccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S(C)(=O)=O)c1
",3.9357,0.408636450507,2.5468333530904275
"COc1ccnc(NC(=O)[C@@H](C)c2ccc(Br)s2)c1
",3.6564,0.898860329159,2.8451877183625967
"O=c1[nH]cccc1-c1nc(-c2cnccn2)no1
",0.8819,0.7257633371369999,2.5695753679367623
"Cc1cc(Oc2ccc([N+](=O)[O-])cc2C#N)ccc1Cl
",4.2206,0.600645113191,2.0671474037830446
"O=C1C(Cl)(Cl)CCCC1(Cl)Cl
",3.0872,0.582997331923,3.7522052813521736
"Cc1noc(C)c1C[NH+](C)Cn1nc(-c2ccccc2)n(C)c1=S
",1.89533,0.722863008395,3.789159755506392
"C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
",4.6335,0.664277539767,4.301313754196788
"Cc1cc(Oc2ncccn2)ccc1NC(=O)N(C)Cc1cccc(C#N)c1
",4.1129,0.699055037551,2.3287548523549706
"COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1C(=O)N1CCOCC1
",2.6903,0.7177127092219999,2.160924000358865
"O=C1CC[NH2+]C[C@@H]1CC1CC1
",-0.0611,0.6114718204140001,4.791016062303436
"C[C@H]1C[C@@H](C)C[NH+](CCCCNS(=O)(=O)c2c(Cl)cccc2Cl)C1
",2.6127,0.696886867416,4.393181603171392
"Cc1ccoc1C[NH+]1CC[C@H](S(=O)(=O)N2CCCC2)C1
",0.17082,0.88424408099,4.578066682493156
"Cc1cc(-c2nnn(CCNC(=O)OCC(F)(F)F)n2)ccc1F
",2.07612,0.8412967612019999,2.5396712655284794
"Cc1cccc(NC(=O)N(Cc2ccccn2)Cc2ccco2)c1
",4.21732,0.734799787613,2.069078078715293
"C[C@H](NC(=O)Nc1ccc(COc2ccccc2)cc1)C1CCOCC1
",4.2022,0.784826255998,2.423309685889091
"COc1cc(/C=N/NC(N)=O)ccc1OCc1cccc(C(=O)[O-])c1
",0.6399,0.574170116041,2.4521844229898293
"COc1ccc(C[NH+]2CCCN(C(=O)CS[C@H](C)[C@H](C)O)CC2)cc1
",0.8149,0.761162500641,4.411941334059315
"Cc1ncsc1C(=O)N1CCc2c(cccc2N2CCOC2=O)C1
",2.60662,0.8384034977570001,2.675181967869616
"Cc1ccsc1CNC(=O)C1C[C@@H](C)O[C@H](C)C1
",2.87632,0.907107966096,3.2535497786806777
"CC(=O)[C@H](C)SCC(=O)N(C)c1ccc([N+](=O)[O-])cc1
",2.2683,0.595154552602,2.792913786484963
"C[C@H](N[C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1)c1nccs1
",2.0783,0.8902551118369999,4.785796971506258
"CCCOC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1
",1.6225,0.884710012248,4.55095737801536
"C[C@H]1C[C@@H](NC(=O)NCCN2CCOCC2)CN1c1ccccc1
",1.2852,0.8627681580419999,2.9495250907447166
"CCC[C@@H]1NC(=O)[C@@](C)(CC)N(C(CC)CC)C1=O
",2.4708,0.8036643227660001,3.7487943731363567
"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1
",2.45988,0.574643080525,2.4539651256656767
"CCOC(=O)c1csc(NC(=O)CCc2c[nH]c3ccccc23)n1
",3.3724,0.659270263276,2.108725780578647
"O=C(NCC1CCCCC1)C1CCN(C(=O)c2cccc3nscc23)CC1
",3.845,0.8421911894670001,2.4465615996179637
"Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)no1
",3.38324,0.665868390536,2.7863183078897134
"Cc1cc(CN(C)C(=O)CCC(=O)c2ccc(C)c(C)c2)no1
",3.22136,0.7561448578100001,2.2006386740727333
"C=CCC[C@H](C)OC(=O)/C=C/c1cncc(C)c1
",3.30112,0.430682782034,3.083400958449735
"CCOc1ccccc1-c1nc(-c2cn(-c3cccc(F)c3)nn2)no1
",3.5221,0.534664046475,2.33263050160941
"OCc1ccccc1-c1cccc(OCc2ccccc2)c1
",4.4249,0.720871104665,1.6180660790802466
"CC1(C)C(CNc2ccc(N)cn2)C1(C)C
",2.7579,0.817011039197,2.739133090732947
"CC(C)[C@@H](CO)NC(=O)NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1
",1.3759,0.603763695752,4.303685195714372
"N#Cc1ccc(NC(=O)C(=O)NCc2cccc(OCC(F)(F)F)c2)cc1
",2.75428,0.779940380576,2.138282884914944
"COc1ccc(-c2noc(-c3cccc(OCC(=O)N4CCCC4)c3)n2)cc1
",3.4134,0.639894770279,2.0189516347189467
"CCCc1cc(OCC(=O)[O-])nc(Nc2cccc(Cl)c2Cl)n1
",2.6082,0.819225121346,2.8290705422046027
"CCCOc1ccccc1NC(=O)N1CCN(c2cccc(OC)c2)CC1
",3.8381,0.814250213868,1.9021963760392036
"COc1cccc(CO[C@H](C)C(=O)N2CCN(c3ccc(O)cc3)CC2)c1
",2.6547,0.8439550398569999,2.4733726891010352
"COc1ccc(OC)c(NC(=O)C[NH+](C)[C@@H]2CCC[C@@H]2SC)c1
",1.4411,0.7973186539,4.149840866735628
"CC(C)[C@@H]1C(=O)N2CCCC[C@H]2C(=O)N1Cc1cscn1
",1.891,0.862018745818,3.471598734529016
"COc1ccc(C(=O)Nc2nc(C)c(Cc3ccccc3F)s2)nn1
",3.23232,0.745736115863,2.390203132167976
"CCC(CC)N(CCOC)C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",0.7037,0.7056804793870001,3.9646488742198343
"Cc1cnc(-c2cccc(NC(=O)C(=O)NC[C@H](C(C)C)[NH+]3CCCC3)c2)o1
",1.40802,0.663066370169,4.004153264072771
"COCCN1C(=O)C[C@@](CC(=O)N2C[C@H](C)O[C@H](C)C2)(c2ccccc2OC)C1=O
",1.3642,0.628672489973,3.522075911370236
"O=C([O-])[C@H](c1c[nH]c2cc(F)ccc12)[NH+]1CCN(Cc2cccc(Cl)c2)CC1
",1.1521,0.682438000069,3.95203465404356
"O=C(COC(=O)COc1ccccc1F)Nc1ccc2c(c1)OCO2
",2.1151,0.809285726013,1.9462358515612568
"CCn1nc(C)cc1C(=O)Nc1nc2c(s1)-c1cccc3cccc-2c13
",4.72082,0.483890690977,2.4831882586944296
"Cc1cccc(-c2noc(-c3sc4ncn(CC(=O)Nc5ccccc5)c(=O)c4c3C)n2)c1
",4.4305400000000015,0.40080477812,2.4292329482321264
"COc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1
",2.9082,0.6578674227269999,3.3400553175536523
"O=C(NC[C@]1(O)CCSC1)c1cc(=O)[nH]c2cc(F)ccc12
",1.265,0.803834997468,3.218109058379069
"O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1Br)N1CCCC1
",3.1871,0.713005846978,2.6869595022878503
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)Cn1c(C)c(C)sc1=O
",3.31286,0.7455906556759999,2.634017791360588
"Cn1c(=O)c2cc(NC(=O)c3ccc(F)cc3F)cnc2n(C)c1=O
",1.1627,0.764016481626,2.208421371923249
"COCCN(C(=O)C(=O)NC[C@H](C)C#N)c1nc2ccccc2s1
",1.55158,0.808232910423,3.0606991355293536
"O=C(NCCc1ccn(-c2ccccc2)n1)C1=NCC(Br)=C1
",2.2644,0.8923589859309999,2.8938464341098338
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2cccc2[C@H]1C
",2.3045,0.913095385912,3.195829970631713
"CC[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2cc(F)c(OC)c(F)c2)C1
",2.9969,0.819676901484,3.036666429406053
"N#Cc1ccsc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
",3.92418,0.334090291118,2.795032391551967
"COc1cc(OC)c(OC)cc1NCc1cnc(C)n1-c1ccccc1
",3.81862,0.6781370919609999,2.255537805471977
"CCCNC(=O)C[C@H](C#N)NC[C@@H]1CCCO1
",0.56348,0.693771645824,3.2782883191447048
"O=C([O-])c1ccc(Cn2c(-c3ccccc3)cccc2=O)cc1
",1.9271,0.7439710554160001,2.247370542204603
"O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCCc1ccc[nH]1
",0.4805,0.625149479397,4.401532565232749
"COC(=O)c1sc2[nH]c(/C(Cl)=C/c3ccccc3)nc(=O)c2c1C
",3.81652,0.698425246241,2.7335246524400763
"CC(C)[C@H](C)[NH+](C)C[C@@H]1CC[NH2+][C@H]1C
",-0.4826,0.635424719351,6.3728976810929465
"O=C(Oc1ccccc1OCC(F)(F)F)[C@H]1CCCO1
",2.7121,0.628594221275,2.6826092509261823
"O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CSC[C@@H]1O
",2.1337,0.582862266466,3.4257171493049654
"C[C@H]1CCCN(C(=O)N2CCC[C@H]2[C@@H]2CCCC[C@@H]2O)C1
",2.8538,0.80200045145,3.4930751648974248
"Cc1cc(C)c2c(=O)n(CC(=O)NCCC(C)C)c(=O)n(-c3ccccc3)c2n1
",2.32654,0.6961551062319999,2.316630498444301
"O[C@@H](Cn1cnc2ccccc21)c1ccc(C(F)(F)F)cc1
",3.7887,0.775226780282,2.5362306464683972
"C#Cc1cccc(NC(=O)N[C@H](CC)CCO)c1
",1.9504,0.6992541398280001,2.755452035372812
"CC(C)C[C@H]1[C@@H]2N=C3C=CC=C[C@H]3[C@@H]2CCN1Cc1[nH]cc[nH+]1
",2.6308,0.909676370414,5.537081478173878
"COCc1ccc2c(CBr)cc(=O)oc2c1
",2.8343,0.637539640024,2.2901084753483314
"Cc1cc([C@@](C)(O)CNc2cnccc2C#N)c(C)o1
",2.48272,0.891531817466,3.4478745306464607
"Cc1cncc(C(=O)N(Cc2c(F)cccc2F)C2CCCC2)c1
",4.25322,0.8053832934190001,2.3029875551212395
"C[NH2+][C@H](Cc1nc2ccccc2s1)[C@H]1CN(C)CCO1
",0.7312,0.918700383879,4.032733819167735
"CN(Cc1nc2ccccc2n1C)C(=O)Cc1cn2ccsc2n1
",2.4836,0.573375579103,2.5591231049933634
"NC(=O)N/N=C\c1ccc(Cl)c(Cl)c1
",1.9956,0.5968293360220001,2.026727144396592
"C[C@H](NC(=O)NCc1cccc(F)c1)c1cccc(-n2cccn2)c1
",3.5718,0.7288236900589999,2.5263139224806164
"Fc1cc(CN2CCO[C@@H](c3nccs3)C2)ccc1Cl
",3.5091,0.8472849246449999,2.893453349069418
"COc1cc(/C=C/C=C2/CC/C(=C/C=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
",5.0573,0.631769541458,2.817626792919185
"CCO[C@@H]1C[C@H]([NH+](C)Cc2c[nH]nc2-c2cccnc2)C12CCCC2
",2.2242,0.849265096963,5.177917034814593
"Cc1ccc(Cc2nnc(NC(=O)c3ccc(C#N)cc3)o2)cc1C
",3.40122,0.774526706121,2.181818516783361
"CC[NH+](C)CCNC(=O)C(=O)Nc1cccc(F)c1C
",-0.27658,0.673201796135,3.5902419432338735
"O=C(C[C@H](c1ccccc1)C(F)(F)F)NCc1cc([N+](=O)[O-])ccc1Cl
",4.6006,0.556422234156,2.728396265691796
"CCNC(=O)N1CC[C@H]([NH2+][C@H]2C[C@H](c3ccccc3)Oc3ccccc32)C1
",2.6187,0.871249607986,4.005909124124647
"O=S(=O)(NCCOc1ccc(-c2ccco2)nn1)c1ccc2ccccc2c1
",3.2471,0.475127573855,2.311546193818387
"O=C(NC[C@@H]1CCC[C@@H]1O)C(=O)Nc1cc(C(F)(F)F)ccc1F
",2.0602,0.580544264696,2.9969017602290773
"C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1C(=O)c1cc(C#N)cs1
",3.52768,0.86977965561,3.4494428829830523
"COc1ccc2[nH]c3c(=O)n(/N=C\c4ccc(O)cc4)c([O-])nc3c2c1
",1.5478,0.5495338454240001,2.8618552690894408
"O=C(C[NH+]1CCCCC1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1cccs1
",2.6669,0.8699990506659999,4.301906545296015
"CCc1nn2cc(-c3ccc(C)cc3C)nc2s1
",3.63704,0.6830494368269999,2.426693254046212
"CC[NH2+][C@@H](c1ccc(OC)c(Br)c1)[C@@]1(C)CCCO1
",2.6512,0.898096109737,4.237968068346807
"CC(C)[NH+](C)Cc1cnc(N)s1
",0.1484,0.723723559348,4.723466747711812
"Cc1ccc(C)c(-c2nc(CS[C@@H]3N=C4C(=O)N=CN=C4N3C)c(C)o2)c1
",3.13706,0.8014601244760001,3.9476460368059625
"CCOc1ccc(NC(=O)C2CCN(C(=O)Nc3cccs3)CC2)cc1
",4.0294,0.801313910467,2.0761094894636614
"CC(=O)N[C@@H]1CCCN(Cc2c(F)cccc2Br)C1
",2.6887,0.920826308401,2.605717181352439
"CC(C)Oc1ccccc1[C@H]1C(C#N)=C(N)OC2=NC=NC(=O)[C@H]21
",1.86468,0.918072252622,3.873094610180504
"CN(C[C@H]1CCCN1C(=O)c1csnn1)C(=O)OC(C)(C)C
",2.0096,0.853361457517,3.128317197336885
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)[C@H](C#N)c1nnc2n1CCCCC2
",3.22602,0.658949691999,3.1605640999475355
"CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C)c4)CC3)c2c1
",4.6687,0.6273442601,2.3057647234813943
"Fc1ccc2c(CCNC(=S)Nc3ccc4c(c3)OCO4)c[nH]c2c1
",3.5648,0.608393366671,2.255150077061783
"Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)cc2)cc1
",4.32282,0.744557189702,3.7861472327715266
"Cc1ccccc1SCc1ccc([N+](=O)[O-])cc1
",4.19552,0.4508515270699999,1.7691611273493812
"C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@@H](O)c2cccc(F)c2)C1=O
",2.9277,0.7323260761,3.0834383728759023
"CC1(C)CSC[C@](CO)([NH2+]C2CCCC2)C1
",1.3866,0.795326758201,4.921805392421537
"COc1cc(Br)c(O[C@H]2CCCCO2)cc1C
",3.67152,0.829247380587,2.7068811912214543
"Cc1cc(C)c(C(=O)[O-])c(N[C@@H](CO)C(C)C)[nH+]1
",-0.09016,0.789909096919,4.533511950266429
"CC1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2Cl)CC1
",4.3172,0.7998440190710001,2.1037843268599694
"CC(C)CCN(C)C(=O)CCc1ncc(-c2ccc(F)cc2)o1
",3.9178,0.7512463008720001,2.2250061191276806
"CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1cccc(C)c1C)S2
",4.51714,0.560364645512,3.3757649634529656
"COc1ccccc1-c1nnc(S[C@@H](C)C(=O)[O-])n1-c1ccccc1
",2.1734,0.63335766177,2.7653798758934
"CS(=O)(=O)CCN1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",0.1486,0.8951929693100001,3.3258528512014003
"O=C(N[C@@H]1CCOc2ccccc21)C1CCN(C(=O)c2ccc(F)cc2)CC1
",3.3179,0.87025698372,2.496149931821336
"COc1ccc(O)c(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1
",2.7891,0.730823834024,3.74080378203888
"COc1ccccc1C[C@@H](C)N(C)C(=O)/C=C/c1c(C)nn(C)c1Cl
",3.49332,0.723246518501,2.9491751215756388
"O=[S@@](Cc1ccccc1F)Cc1c(Cl)cccc1Cl
",4.5814,0.7708536017290001,2.6823412742406845
"COc1ccc(C(N)=O)c(OCc2cc(C)cc(C)c2)c1
",2.9899400000000003,0.908951820239,1.8601940183101515
"CC(C)[C@@H](C[NH2+][C@H](C)c1ccccc1N(C)C)N1CC[NH+](C)CC1
",0.2319,0.765414142507,4.9674307650703895
"C=C(C)C[C@H]([NH2+]CCC)C(C)(C)[NH+]1CCCC1
",0.7519,0.623372942799,5.694243565803393
"C[C@H]1CNC(=O)N1c1ccc([C@@H](C)Nc2ncnc3nc(N)ccc23)cc1
",2.6982,0.654567743105,3.495551994846465
"COC[C@@H](O)CN(C)C(=O)/C(C#N)=C\c1ccc(OC)cc1
",1.06788,0.609679851554,2.8946818127215015
"CSc1cccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2=O)c1
",2.7519,0.5938654464850001,3.0258553914498627
"COc1ccccc1C[NH+]1CCN([C@H](C)C(N)=O)CC1
",-0.7305,0.779766973632,3.86739002015695
"C[NH2+][C@@H]1[C@H](Sc2ccc(S(C)(=O)=O)cc2)CCCC1(C)C
",2.3227,0.923955189057,3.985173454902309
"Cc1noc(-c2cc[nH+]c(NC[C@](C)(O)CCC(C)C)c2)n1
",2.4582200000000003,0.820007272958,4.182268042229697
"NC(=O)[C@@H]1CN(C(=O)N[C@@H](C(=O)N2CCCCC2)c2ccccc2)CCO1
",0.6359,0.821322279921,3.0441278190222896
"COc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1
",0.3129,0.6344164349360001,4.088713108387608
"Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1
",4.48962,0.643803924115,2.8136743959085666
"C[C@@]1(c2ccco2)NC(=O)N(C[C@@H](O)COc2ccc(Cl)cc2Cl)C1=O
",2.7933,0.724844259499,3.170556995998578
"Cn1cc(CCC(=O)Oc2ccc(F)cc2Cl)cn1
",2.7508,0.636240468911,2.1495598288655917
"O=C(NCc1coc(-c2ccccc2)n1)c1cnc([C@H]2CCCO2)s1
",3.5796,0.738217486893,3.017198589840284
"COc1ccc2ccc(OS(=O)(=O)Cc3cccc(C#N)c3)cc2c1
",3.62888,0.63781629957,2.2294902394269123
"O=C(CN1CCC(OC[C@@H]2CCCO2)CC1)c1c[nH]c2ccccc12
",3.0106,0.811444263309,2.781754099195794
"CC[NH2+][C@@H](C(C)C)[C@H](C)c1ccc(OC)cc1
",2.4066,0.806351557684,3.7334144061012267
"O=C(C=C1CCSCC1)Nc1cc(Cl)ccc1N1CCOCC1
",3.5685,0.8238004737319999,2.7170313918027653
"Cc1cc(C)c(NC(=O)CN(C)c2cncc(-n3ccnc3C)n2)c(C)c1
",2.97088,0.745848140413,2.6539118079918684
"COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1
",2.67862,0.661535887793,2.1615425772226367
"CC(=O)C[C@@H]1CCCC[NH+]1CC=C(C)C
",1.3691,0.702864078932,5.007879621586489
"CC[C@@H](C)C[NH+](C)CC[C@@H]1CCCC[NH+]1C
",0.0045,0.651625345466,6.220586313519883
"C[C@@H](CN1CCN(c2cccc[nH+]2)CC1)NC(=O)[C@@H](O)c1ccccc1
",0.861,0.819004828384,3.749653380613962
"CSc1ccc(OCC[NH+]2CCCC[C@@H]2[C@@H](C)O)cc1
",1.6055,0.7895416644050001,4.43079724087388
"Cc1[nH]c2ccccc2c1C(=O)[C@H](C)N1CCN(c2ccccn2)CC1
",3.26472,0.7233303360459999,2.6226790219214813
"COC(=O)CCCNC(=O)CN1C[C@H](C)OC[C@H]1C
",0.165,0.565219715746,3.0269061837872453
"CC(C)C(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(F)ccc3O2)C1
",2.14,0.910194653728,3.0655450613928767
"CN(Cc1ccco1)C(=O)c1cc(Br)ccc1O
",3.0199,0.937662386264,2.0718701952226852
"COc1ccc(C2=N/C(=C\c3ccc(OCC#N)cc3)C(=O)O2)cc1
",2.94208,0.614497032039,2.245445466945874
"CCN/C([S-])=C(/C(=O)c1ccc2c(c1)CCO2)[n+]1cccc([O-])c1
",1.148,0.387326813306,3.724144568695902
"CCn1cnc(S(=O)(=O)N2CCC(C)(C(=O)[O-])CC2)c1
",-0.5563,0.773047712348,3.2192183594940005
"CC[C@H](NC1=[NH+][C@@H](C(C)C)CS1)C1CCCCC1
",2.1429,0.820603621033,4.486824041124118
"O=C(NC[C@H]1CCCO1)c1ccccc1N1CCCC1=O
",1.7222,0.92463017269,2.5022039422973053
"C[C@H](COc1ccc(F)cc1)NC(=O)NC[C@H](O)c1c(F)cccc1F
",2.904,0.6979755882800001,2.9257973806139628
"CC(=O)c1ccc(NC(=O)CNc2ccc(Cl)cc2F)cc1
",3.7323,0.8016141797490001,1.7721808603393416
"COc1ccc(C)cc1NC(=O)[C@H]([NH2+]Cc1ccc2c(c1)OCO2)c1ccccc1
",3.17572,0.6242223137740001,3.2182227269997243
"CS(=O)(=O)CCN1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1
",3.484,0.828877161196,2.72205467821272
"COc1ccc(Cl)cc1NC(=O)C[NH+](C)[C@H](C)C(=O)N1CCC(C)CC1
",1.4488,0.790239782382,3.6415302083496073
"N#Cc1ccccc1CS(=O)(=O)Cc1coc(-c2ccccc2)n1
",3.3282800000000003,0.699387416944,2.3338281217157704
"Cc1ccc([C@@](O)(CC(=O)N2CC[C@@H](C)[C@H](O)C2)C(F)(F)F)o1
",1.95732,0.890435157657,3.803290681521252
"C[NH+](CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)Cc1cc([N+](=O)[O-])ccc1Cl
",3.4298,0.449424582987,3.774911036758411
"C[NH2+][C@@H]1[C@@H](Sc2ccccc2F)CCC1(C)C
",2.6682,0.873679459803,4.2512943747911836
"Cc1[nH]c2ccccc2c1CCNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C
",4.24302,0.521620277072,2.519058590731184
"CCCc1nnc(NC(=O)C2CCN(C(=O)c3cccc(F)c3)CC2)s1
",3.1206,0.858602345219,2.137055892790064
"C[C@@H](CC(=O)Nc1ccccc1C(N)=O)c1ccc(C(F)(F)F)cc1
",3.9366,0.828358601156,2.4016880175032416
"CCCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n(CC)c2=O)C1
",2.5491,0.806402206717,2.5901080281584883
"O=C(CSCCN1CCOCC1)Nc1ccccc1Br
",2.4530000000000003,0.7923296847750001,2.0619860871686253
"c1cc(-c2ccc(-c3nnco3)cc2)cc(-c2cc[nH]n2)c1
",3.7937,0.603615579531,2.574904476067875
"CC(C)CS(=O)(=O)[N-]c1ccc(F)cc1
",2.8167,0.792818094947,3.499811964957763
"CCc1ccccc1-n1cc([O-])c(C(=O)N2CC[C@@H](C[NH+](C)CC)C2)n1
",0.505,0.8364461647210001,4.289837212015437
"CCN(Cc1ccc(Cl)s1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
",3.2428,0.648641238851,2.374987964237315
"Cc1ccc(NC(=O)c2c(C)nn(CCCl)c2C)cc1[N+](=O)[O-]
",3.20766,0.507619780022,2.3144760012616756
"Cc1cccc(NC(=O)N2CCC[C@H](C(=O)N[C@@H](C#N)c3ccccc3C)C2)c1
",3.92842,0.80157049934,2.9591540134219976
"COCC(=O)N1[C@@H](C(=O)[O-])CC[C@@H]2CCCC[C@H]21
",-0.0675,0.7280772636480001,3.719540337061401
"C[S@@](=O)CCNC(=O)[C@@]1(C)CC1(Cl)Cl
",1.065,0.776768995342,3.8637152900292526
"CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(O)cc(C#N)c2)cc1
",3.00768,0.8953962471789999,2.25548915262644
"O=[N+]([O-])c1ccccc1SN1CCN(Cc2ccccc2)CC1
",3.4197,0.468059530411,2.2914130221127564
"C[NH2+][C@H]1CCC[C@H]1C[NH+](C)C1CCC(C)(C)CC1
",0.8318,0.753406567702,5.637490183215247
"Cc1cnc(C(=O)N(C)Cc2nc([C@H](C)OCC(C)C)no2)cn1
",2.17382,0.768525116243,3.2343617490352505
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCCC1
",2.6181,0.799946277605,3.884392614829576
"COCCN(C)C(=O)c1ccc(I)cc1
",2.0096,0.7987820652590001,1.9252877154268049
"CN1C[C@H]([NH2+][C@H]2CCO[C@]3(CCSC3)C2)CCC1=O
",0.2253,0.809071404603,5.633204310128747
"Cc1cccc(Cn2cccc(C(=O)NC[C@@H](O)c3ccccc3)c2=O)c1
",2.66842,0.705417669708,2.448864996793344
"C[C@@H]1CC(=O)c2cnc(NC[C@@H]3CCCO3)nc2C1
",1.8325,0.905049494291,3.3176117997097836
"C[C@@H]1CCC[C@H](CCNC(=O)CSc2nnc([S-])s2)C1
",2.8686,0.637023522067,3.7536448201449786
"COc1ccc(N(Cc2noc(C3CC3)n2)S(=O)(=O)c2ccccc2)cc1
",3.3511,0.608384300421,2.2497589288709894
"Cc1ccc2[nH]cc(-c3ccc(C(=O)N(C)C)o3)c2c1
",3.43812,0.757478794675,2.2852004107760533
"CSC[C@@H](CCO)[NH2+][C@@H](C)c1nc2ccc(Cl)cc2n1C
",1.9651,0.821177346942,4.198292148187246
"CCS(=O)(=O)C[C@@H](C)NC(=O)N1CC[C@H]1c1ccc(Cl)cc1
",2.6196,0.8897032694820001,3.09610124833706
"COc1ccccc1N1CCN(C(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)CC1
",3.92728,0.444300897022,2.374193679835603
"CCOCc1nc2c(c(N[C@@H]3COC4(CCCC4)C3)n1)CC[NH2+]CC2
",1.1887,0.8473274441940001,4.761561743919726
"COc1nn(C)c2nc(C)c(CCc3nc(-c4cnccn4)no3)c(C)c12
",2.2189400000000004,0.531465254066,2.82282965814172
"CS(=O)(=O)/N=C(\[O-])[C@H]1C[C@@H]1c1ccc(Br)cc1
",1.271,0.629819929797,3.663250526502564
"Cc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccccc3)c2)c1
",5.49152,0.501880458112,1.9068913959100888
"CCc1noc(CSCc2noc(Cc3ccccc3C)n2)n1
",3.34762,0.644868278595,2.5859496466822165
"CCOc1cc(/C=C/C(=O)NC2CC2)ccc1OC
",2.3857,0.800183662208,1.9013322526682028
"COc1ccnc(NC(=O)c2ccc(NC(N)=O)cc2)c1
",1.8331,0.8020332827860001,1.833168001136212
"C(=N/Nc1nnc(SCc2ccccc2)[nH]1)\c1cccs1
",3.6045,0.403754518872,2.7496106533992015
"O=C(NCc1cccnc1OC1CCCC1)[C@H]1C[C@H]2CC[C@@H]1C2
",3.4554,0.886017007388,3.9677868828859286
"CN(Cc1cccc2ccccc12)C(=O)NCC(C)(C)c1ccncc1
",4.354,0.714131577825,2.2614916516258234
"NC(=O)NCc1ccc(C(=O)N(CC2CC2)c2ccccc2)cc1
",2.9117,0.850126154446,1.9984902700533669
"CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
",1.3261,0.734137123458,1.8850793298221282
"CC[C@H](NC(=O)c1cccc(C(=O)OC)n1)c1cccc([N+](=O)[O-])c1
",2.6575,0.48833618994,2.630802467631117
"O=C([O-])C1=NN(c2cc(F)ccc2F)[C@@H](c2ccccc2)C1
",2.0221,0.875552200207,3.099979033565173
"CC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C
",4.01152,0.501562854543,1.935299078184752
"Cc1cccnc1C[C@H](Cl)c1c(C)oc(C)c1C
",4.43088,0.732968755887,3.1838365502864687
"Cc1csc(CCCCNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)n1
",2.48292,0.800553130331,3.2442450416953896
"CC[C@H](C)CN(C)C(=O)Cn1nc(C)c(N)c1C
",1.58664,0.872848757858,2.926547956813073
"CC(C)CCC(=O)N1CCN(C(=O)CNC(=O)C(C)(C)C)CC1
",1.2557,0.836759809759,2.196706481674969
"Cc1ccc(C(=O)NCC[NH2+]Cc2cc(C#N)n(C)c2C)cc1F
",1.14612,0.790160878893,3.317128608185823
"CN1C(=O)/C(=c2\sc3n(c2=O)CCN=3)c2ccccc21
",-0.2816,0.691389613354,2.760970046403584
"Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CCO[C@@H]3C)s2)cc1F
",3.54492,0.908202267324,3.2966047055442536
"COc1ccc(CNC(=O)NCC2CC2)c(OC2CCCC2)c1
",3.2258,0.798667932251,2.1301859268199888
"CCC[NH+](C)Cn1c(=S)oc2ccc(S(=O)(=O)N(C)C)cc21
",1.09629,0.8078849244149999,4.045491356398162
"CNC(=O)c1ccc(NC(=O)N(C)[C@@H](C)c2ccccc2)c(Cl)c1
",3.9245,0.852143678494,2.4079414693149714
"Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cccs3)nc(C)n2)n1
",2.03946,0.599586171828,2.617622956270827
"C[C@@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",3.0058,0.706720175599,2.528330949811396
"CCN1C[C@@]2(C(=O)[O-])CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1=O
",0.1782,0.800354387657,3.7140724325890138
"Cn1ncc2c1NC(=O)C[C@H]2c1cccnc1
",1.2892,0.808806719426,3.2414060734820493
"CCCCOc1ccc(C(=O)NCc2ccsc2)cc1
",3.857,0.761060231038,1.7788513391580167
"O=C(N/N=C\C=C/c1ccccc1)C1CCCCC1
",3.3821,0.6382380959830001,2.133182460008035
"N#Cc1ccc(N2CC[C@H](Sc3nnnn3C3CC3)C2=O)cc1
",1.77728,0.856966413431,3.119279207529557
"CC1(CNC(=O)OC(C)(C)C)CCCC1
",3.0914,0.755651946241,2.342737349573147
"Cc1cc(C(=O)Nc2ccc(C[C@H]3CC(=O)NC3=O)cc2)on1
",1.44052,0.840178831285,2.774915033242305
"Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2)c2ccccc2)cc1
",3.43842,0.699068072408,2.9259353397619647
"O=C(Nc1cc(Br)ccc1-n1cccn1)C(=O)N1CCCC1
",2.1957,0.8347257061200001,2.2817497308131287
"CN(C)S(=O)(=O)c1cc(C(=O)N2CCOC[C@@H]2C2CC2)ccc1F
",1.327,0.825324733806,2.873983448873873
"CCCCN1C(=O)NC(=O)/C(=C(\C)NCCc2ccccc2)C1=O
",1.9712,0.595280425388,2.232866328674289
"C[NH+](CCN1CCCC1=O)[C@@H]1CCC[C@H](C2CC2)C1
",1.0923,0.8011750264730001,4.504880726388876
"COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F
",3.5583,0.698021659919,2.3356843516875334
"O=C(NCC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1CC1
",2.6869,0.930538611623,2.546204307096001
"CC(C)c1cnc(NC(=O)CCOc2cccc(C(N)=O)c2)s1
",2.773,0.8096408007800001,2.2164820806661414
"COc1ccc(OC)c(NC(=O)CSC2=NC(=O)[C@@H]3SC(=S)N(c4ccccc4)C3=N2)c1
",3.5771,0.604567551096,3.3856225478884148
"Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@H]3C(=O)N3CCN(C)CC3)oc12
",2.73666,0.7961068733580001,2.9275686037477016
"O=C1CN(CCC2=CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1
",3.1538,0.648684910362,3.5069813654758364
"[NH3+][C@@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",-0.8772,0.519007628222,6.1737334012128695
"CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-]
",1.2313,0.881025443141,2.961576901141738
"Cc1cc(=O)c(C(=O)NCC2C3CC4CC(C3)CC2C4)c(C)n1C[C@H]1COc2ccccc2O1
",4.10724,0.6988639575210001,4.376640747054099
"COC(=O)c1cc(C(=O)NCc2ccc(C)cc2OC(C)(C)C)ccn1
",3.28392,0.817918228356,2.241586369203638
"COc1ccc2oc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c(C)c2c1
",4.67272,0.670060517641,2.0918910279251985
"CC(C)C[NH+]1CCN(C[C@H](O)COc2cc(Cl)ccc2Cl)CC1
",1.5896,0.7806100506110001,3.906126497739346
"CC(C)CCNC(=O)NC1(c2ccccc2F)CC1
",3.1601,0.83060796147,2.2860675825777736
"CCC[C@]1(C2CCN(C(=O)c3cccc(F)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O
",2.9476,0.696260058056,3.318545370976476
"Cc1cc(NC(=O)C(=O)NC[C@H](O)c2cccn2C)no1
",0.10982,0.7113467130869999,3.0932450998395917
"COc1ccc(NC(=O)C(=O)NCC[NH+]2CCCC[C@@H]2C)c(C)c1
",0.51562,0.70120332825,3.925199547034694
"CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)nn3)CC2)cc1
",1.69462,0.812192503288,2.045039968571009
"C[C@@](O)(CC=O)[C@H]1CCOC2(CCOCC2)C1
",1.3022,0.766528649797,4.530371197756369
"CNC(=O)c1ccccc1NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
",2.1969,0.829632695616,3.811750557125397
"CC[C@H]([NH2+][C@H](C)c1c(C)noc1C)C(=O)Nc1cc(C)on1
",1.62956,0.852199723295,4.209551248337059
"CCOc1ccc(Cl)cc1/C=C1/C(=O)N(c2cccc(C)c2)C(=O)N=C1[O-]
",3.35612,0.7436196099760001,2.779991192607252
"Cc1ccc(C(F)(F)F)cc1N[C@H]1CC[NH+](C(C)C)C1
",2.49132,0.872088057326,4.160119583977636
"CCN[C@]1(C(N)=O)CCC[C@H]([NH+](CC)C2CC2)C1
",-0.1702,0.636094006952,5.029409322932672
"Cc1ccccc1-c1ccn[nH]1
",2.38512,0.6781489061339999,1.9928813416276192
"CC(C)CC[NH+](C1CCCC1)[C@H](C)C(=O)NN
",0.2384,0.363511086554,4.627602031519286
"C[NH+]1CCCC[C@@H]1CNS(=O)(=O)CCO
",-2.0347,0.548122354166,4.888046225714068
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NNC(=O)c2cccc3ncccc23)C1
",0.2444,0.617594945428,3.777570373264105
"Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3n2C)c1
",3.92094,0.7149046357950001,1.8682209564057857
"CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(Cl)ccc4=[NH+]C3)C2)cc1
",0.0402,0.609699262941,3.5692121941021764
"CC(C)c1ccc(CNc2cnn(-c3ccccc3S(C)(=O)=O)c2)cc1
",4.0113,0.68757909454,2.2439076770295205
"S=C(NCc1ccco1)Nc1ccc(Nc2ccccc2)cc1
",4.5098,0.576826946718,1.8559445241050556
"Cc1nnc(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)n1C1CC1
",3.76972,0.763266754046,2.7670637454142053
"CC(=O)c1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1
",4.612,0.7220020176080001,2.005318656991122
"O=C(CC1CCOCC1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",3.0046,0.8061787463050001,2.9294562301729243
"Cc1ccc(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c(Br)c1
",4.83872,0.797068421853,2.420861361063164
"CON(C)C(=O)C[NH+]1CCSC2(CCCCC2)C1
",0.3408,0.770175723203,5.194991703577238
"O=C(c1ccc2ncsc2c1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)CC1
",3.1131,0.6240905557540001,3.1904928965278465
"CC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
",4.35694,0.614776852644,2.70290179115225
"COc1ccccc1[C@H](C[NH3+])[NH+]1CC[C@H](NC(=O)OC(C)(C)C)C1
",0.1601,0.734466761768,4.627787896877686
"O=C1CCCN1[C@H](CCl)n1nnc2ccccc21
",1.7911,0.800156940986,3.100812283893521
"COC(C)(C)CNC(=O)NC1CCN(c2ccc(C)c[nH+]2)CC1
",1.50212,0.871841243035,3.475517176819986
"COc1cccc(N2C[C@@H](NC(=O)Nc3c(C)cc(C)cc3C)CC2=O)c1
",3.54746,0.847554600008,2.59682226352661
"CC(C)CC[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(Cl)cc1
",2.4941,0.8043499040100001,2.8049284433732677
"CNC(=O)Cc1noc(Cn2c(C3CCCCC3)nc3ccccc32)n1
",2.8038,0.757298624227,2.4521665339980743
"CC(C)(C)NC(=O)c1ccccc1C(=O)[O-]
",0.5784,0.807232311372,2.3856374863373433
"CC(=O)N1CCN(C(=O)CSc2ccc(C)cc2N)CC1
",1.36002,0.68354026475,2.09645237374782
"C[C@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(C(F)(F)F)c1
",2.0481,0.792998286091,3.365440991834137
"C[N+](C)(C)CCO[P@@](=O)([O-])Oc1ccc([N+]#N)cc1
",1.74118,0.454803971462,3.9836723764348263
"O=[N+]([O-])c1ccc(Sc2ncccn2)nc1
",1.931,0.460853813451,2.410360181033951
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)[C@H](c3ccc(F)cc3)C2)cc1
",2.4615,0.8688317146179999,2.538271494295841
"CCN1CCN([C@H](C)c2ccc(C(=O)[O-])o2)C(=O)C1=O
",-0.6052,0.7142881704620001,3.5955086099005404
"C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",3.2998,0.897772542146,3.9317529127530566
"O=C(c1ccc2c(c1)OCCO2)N1CCC2=NN=C(c3ccccc3F)[C@@H]2C1
",2.9179,0.799087961417,3.215846262861572
"CCc1ccc([C@@H]([NH2+]CCC(=O)N2CCCC2)C(C)C)cc1
",2.522,0.824252213281,3.3888946663195147
"COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1[O-]
",2.7552,0.553569687309,2.955102072297043
"COc1cc(OC)c([C@@H]2C[C@H]2C(=O)[O-])c(OC)c1
",0.5658,0.779486913923,3.3733613391202386
"O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCN(c2ccc(Cl)cc2)CC1
",2.9162,0.664790591954,1.999789038374443
"COCCc1ccc(OC(=O)c2cc3c(nc4sccn43)s2)cc1
",4.0186,0.385102283731,2.5186270897043053
"CCn1cc(C2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)cn1
",2.2556,0.752462370599,3.8134736893990966
"C[C@](NC(=O)CSCc1cccs1)(C(=O)[O-])C(F)(F)F
",1.1684,0.862551272736,3.5892478938869936
"COCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(C)(=O)=O)ccc21
",2.6964,0.555893196666,2.3673801138289186
"CC(C)Cc1ccc([C@H](C)[NH2+]C[C@@]2(C)CCCO2)cc1
",3.0786,0.838445348383,3.9851097854428383
"Cc1csc(=O)n1CC(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C
",2.79712,0.932428804464,3.4057490102779817
"COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)[C@H]1CCOC(C)(C)C1)CC2
",0.6724,0.600373365947,4.18823251832407
"CC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C(=O)O1
",2.5699,0.452588485509,2.586669087683246
"COc1cccc(S(=O)(=O)/N=C(\[O-])CCn2cc(C)cn2)c1
",0.73792,0.586810643565,2.8924368502510696
"C[C@@H](NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccccc1
",2.9909,0.660192990635,2.8807719511429117
"COc1ccc([N+](=O)[O-])cc1OCC(=O)Nc1cc(Cl)ccc1F
",3.4134,0.620892360432,1.878825810983024
"CC(C)CCC(=O)NNC(=O)c1cccc(CN2CCCC2=O)c1
",2.0062,0.7867197228389999,2.1040743654136698
"C[C@H](CCl)CS(=O)(=O)[N-]c1cccc(-n2ccnc2)c1
",3.0822,0.760431580573,4.065132877299806
"C[NH2+][C@H]1CC[NH+]([C@@H]2CCCC2(C)C)[C@H](C)[C@H]1C
",0.4401,0.7136488907790001,6.19095861414433
"Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)COc2ccccc2)C1
",0.2446,0.823234652184,3.420379545830005
"COc1ccc([C@H](C)[NH2+][C@@H]2CCN(C(C)=O)C2)c(OCc2ccccc2)c1
",2.5194,0.8147545023280001,3.5430604863549573
"C(\NCc1ccccc1)=[NH+]/Cc1ccccc1
",1.0853,0.585584253662,2.7484059483563925
"CCCN(C)C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
",2.1215,0.862643773731,2.447580526886357
"COc1ccc(/C=C\C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)cc1F
",3.51948,0.600909852809,2.985009739243172
"CC[C@H]1CCCCN1C(=O)CNc1ccccc1C(=O)N1CCC[C@H](O)C1
",2.4865,0.8309200836149999,2.9481595872540574
"CC[C@H]1CCc2c(sc(=O)n2CCn2cc(C#N)cn2)C1
",2.19308,0.872001541504,3.561133614428451
"Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)c(OC[C@H]2CCCO2)c1
",2.90142,0.690569888457,2.690609750682341
"O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccncc1
",1.8854,0.838089974471,2.7276364586284565
"Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C)c1
",1.78614,0.895197932145,3.034608982655516
"C[C@H](Cc1ccsc1)NC(=O)c1cc2ccccc2c(=O)[nH]1
",2.9506,0.770587566331,2.694224230303917
"CCN(Cc1cnc2ccc(Br)cn12)[C@H](C)CS(=O)(=O)CC
",2.7419,0.728309768813,3.4006248896445768
"O=C1O[C@H](C(=O)NCC[NH+]2CCCCCC2)Cc2ccccc21
",0.3432,0.805464371958,3.917077746304214
"CCc1ccc(C(C)(C)NC(=O)N[C@@H](C)CC(=O)NC(C)C)cc1
",3.0865,0.7086508591769999,2.723719528755531
"CCC[NH2+][C@@H](C=C(C)C)c1ccn(C)n1
",1.4008,0.736932708919,4.526410298541287
"O=C(CNC(=O)c1ccc(C(F)(F)F)nc1[O-])OCc1ccccc1
",1.6472,0.8324807658140001,2.506585015440857
"CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O
",3.4569,0.733327858995,2.2873022653753416
"CCCN(CC(C)(C)C[NH3+])[C@H](C)C#N
",0.8785799999999999,0.699133394974,4.340522118149957
"COc1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1
",3.5426,0.555886299668,2.1501243291307155
"Cc1cc([C@@H](N)CS(C)(=O)=O)sc1Br
",1.86342,0.932339640465,3.5854567335345737
"Cc1ccn2nc(N3CC[NH2+]C[C@H]3C(=O)N(C)C)nc2c1
",-1.12208,0.8002624575280001,4.199446821729624
"CCC[NH+]1CCCn2nc(CNC(=O)c3cccnc3SC)cc2C1
",1.1286,0.7680305623010001,4.119554307096002
"Cn1cc(N2CCC[C@@H](Nc3ccc([N+](=O)[O-])c4cccnc34)C2)cn1
",2.9574,0.568082871913,3.0167054834599423
"CC[NH2+][C@@H]1CCCc2nc(-c3ccc(F)cn3)ncc21
",1.6384,0.93245717563,3.90231276551504
"COc1c(Cl)cc(NC(=O)c2cnc(C)cn2)cc1Cl
",3.35272,0.92608006312,2.1232016695173113
"Cn1c(SCc2ccccc2F)nc(=O)c2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCCO2
",3.457,0.47108479419,3.1357604654892075
"O=C(N[C@@H](C(=O)N1CCCC1)C1CCN(C(=O)CCc2ccccc2)CC1)c1cccs1
",3.3403,0.6862662769589999,2.7473640688984204
"CCc1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
",1.3874,0.662568366399,2.2462259602266013
"COc1cc(OC)c(NC(=O)NC[C@@H](C)C[C@H](C)O)cc1Cl
",2.8857,0.712146850914,2.9426683017920787
"Cc1ccc(-c2ccc(/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)o2)cc1C(=O)[O-]
",-2.0342,0.548760825162,4.171565429278048
"N#C[C@H](C(=O)/C=C/c1sc2ccccc2c1Cl)c1ccc(F)cn1
",4.97848,0.593366265924,3.2647096305654864
"CCCCN1C(=O)/C(=C\NN2CCOCC2)C([O-])=NC1=S
",-0.6069,0.561611907876,3.3475406217359502
"O=C(Nc1cccnc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
",2.7895,0.679718532989,2.8911050729216563
"O=C(COc1ccc([N+](=O)[O-])cc1)NC1CC[NH+](Cc2ccccc2)CC1
",1.3373,0.575138444898,3.0326851334356566
"CC(C)Cc1ccc(CC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1
",2.7971,0.8573449281990001,2.9916537427115597
"CC[C@@H](C(C)C)n1c(CCl)nc2cc(Br)cnc21
",4.5397,0.7367207710100001,3.2685495801137856
"O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cc(Cl)cc(Cl)c1
",2.6745,0.589140002281,3.1089166406653352
"CC[C@@H](C)Oc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1
",2.5138,0.7979234392260001,2.4294465083935397
"COc1ccc(C(=O)NCCNC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)cc1
",1.1564,0.6717453523389999,3.448171636307677
"O=C([O-])CC1(C[S@](=O)C[C@H]2Cc3ccccc3S2)CC1
",1.3723,0.804827137659,4.3488704997285526
"CC(=O)NCCNC(=O)N1CCN(C)c2ccccc2C1
",0.7841,0.822124176537,2.1526128512014004
"Cc1ccc(CCN(C[C@H]2CCCO2)C(=O)c2cc(C)n(C)n2)cc1
",2.90084,0.804853681496,2.749743472859814
"O=C(Cn1cnc2sc3c(c2c1=O)CCC3)N[C@@H](c1ccccc1)c1cccs1
",3.914,0.5136719595489999,2.8219209336170543
"CC(C)[C@H](C#N)OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
",2.31518,0.758481616864,2.9367171766845264
"Cc1ccc(S(=O)(=O)CCc2noc([C@H]3CCCO3)n2)cc1
",2.24592,0.8413825787029999,2.8943033511830385
"CCCN(C(=O)c1ccc(=O)oc1)C1CCC([NH3+])CC1
",1.0451,0.906529901266,3.1431847514353937
"COCCN1CCN(C(=O)Nc2cccc(-c3cccs3)c2)CC1=O
",2.7376,0.8882916080230001,2.2505800823304902
"NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
",3.8278,0.304007449701,2.718411086419298
"CN(CC(C)(C)C)C(=O)c1ccc(F)c(Br)c1
",3.7063,0.7925908076710001,2.159974274148249
"O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CC[NH+](C2CCOCC2)CC1
",-1.2659,0.6407273311280001,5.1702232421205325
"C[NH+](C)Cc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2C#N)cc1
",1.33468,0.8207455733210001,2.9909719648291784
"Cc1nc(CNC(=O)N[C@H](c2ccc(F)cc2)C(F)(F)F)sc1C
",4.0018400000000005,0.7804189925149999,2.9246028571578986
"Cc1cccc(C(=O)NCCCOC[C@@H]2CCCO2)c1O
",2.01612,0.758469542595,2.569178999043835
"C#CC(CC)(CC)NC(=O)Cc1ccccc1C
",2.84572,0.7859231494009999,2.4154408577030626
"CNC(=O)c1ccc(CSCc2csc(C)n2)cc1
",3.24452,0.904867925253,2.0979053537809267
"CCCOc1cccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)c1
",4.703,0.683686045727,2.8041141476424962
"O=C1C[C@@H](c2nn3c(C4CC4)nnc3s2)CN1Cc1cccnc1
",1.9743,0.729584938435,3.2011593913928937
"C[C@H]1CN(S(=O)(=O)NCCc2cc(Br)ccc2F)C[C@@H](C)O1
",2.0743,0.834395980921,3.1589881714139825
"C[NH+]1CCC(CC[NH2+]C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",0.0768,0.523137465347,6.598537209343778
"COc1ccc([C@@H](CNC(=O)c2nc(-c3ccccc3)oc2C)[NH+]2CCCCC2)cc1
",3.1985200000000003,0.606822739997,3.6189236975986803
"Cc1ccc(C(=O)C(=O)NC[C@@H](C2CC2)[NH+](C)C)cc1
",0.21702,0.590404132037,3.5811496355415646
"O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(=O)[O-])[NH2+]1
",-2.8031,0.635383225496,4.686340492149419
"COc1ccc(Cl)cc1NC(=O)CCc1ccc2c(c1)OCO2
",3.6486,0.883121531641,1.8582747380087987
"CCCn1c(C)nnc1CS(=O)(=O)Cc1ncc(-c2cccs2)o1
",2.82802,0.6340924334529999,2.8731660619085697
"Cc1c(Cl)cc(NC(=O)N(C)C[C@@H]2CCOC2)cc1Cl
",3.80202,0.8930526312039999,2.8270230621149928
"CC[C@H](NC(=O)NC[C@@H](O)c1ccncc1)c1cccc([N+](=O)[O-])c1
",2.4737,0.526293150915,3.0054448416126576
"Cc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1C
",4.34694,0.477677069681,2.7160928940630353
"O=C(CN1C(=O)CCc2ccccc21)N1CCC(N2CCOC2=O)CC1
",1.409,0.8286668072460001,2.4000504125405837
"CCOc1ccccc1C1=N/C(=C/c2csc(C3CC3)n2)C(=O)O1
",3.7637,0.595948969903,2.6217980213813217
"CN1CCN(C(=O)c2ccncc2)CC1
",0.4692,0.682174574074,1.7688805248862052
"Cc1cccc(CN(C(=O)c2cccc(N3CCNC3=O)c2)C(C)C)c1
",3.57542,0.873240968562,2.2171144209705105
"O=C(NCCc1ccc(O)cc1)c1cc(F)cc(F)c1
",2.6429,0.899141944152,1.78700590528155
"CC1=N/C(=C\c2ccc(Br)cc2)C(=O)O1
",2.7652,0.575461350968,2.3547441078149074
"Cc1cccc(N2C(=O)N=C([O-])/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C2=O)c1
",4.3284,0.560707972919,2.951839889249083
"Cc1n[nH]c(C)c1NC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl
",4.35064,0.779723136397,2.496336299028425
"CSc1sc(I)cc1/C=N/N(C)S(=O)(=O)c1ccc(C)cc1
",4.03762,0.2789640776,3.0375672033406023
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@H]1CSCN1C(=O)C1CCCC1
",3.8747,0.7716706193170001,2.8536671757676344
"C[C@H](NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1)[C@H](C)c1ccccc1
",3.2085,0.811154782876,3.802367225769389
"CC(C)C[C@H](C)N1CC[NH+]2CCCC[C@@H]2C1
",1.1740000000000002,0.767061655564,5.070825386417818
"COc1ccc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)c(OC)c1
",2.4184,0.737556592324,2.9280807563775912
"FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2CCCN1CCOCC1
",4.4444,0.618310756842,2.1859460062011244
"CCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3CC)cc1
",4.60674,0.674333513391,1.9719673187576543
"COc1ccc(C[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2)c(OC)c1
",2.4366,0.628098932166,3.2960476515855004
"Cc1ccc(Cn2c([O-])c(N=O)c3ccccc32)cc1
",3.46952,0.665918255867,2.5419797630027734
"Cc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1
",3.3157400000000004,0.810935219381,2.432265734512296
"CCCCN(C(=O)c1cc(Cl)c2c(c1)OCCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
",3.0364,0.642194951386,2.7381197843539797
"O=C(/C=C/c1csc(-c2ccco2)n1)c1cc(F)cc(F)c1
",4.5774,0.499414190914,2.5319057747691747
"CCc1nnc(SCC(=O)NNC(=O)COC)n1N
",-1.5598,0.34795823851700003,2.4177418429328017
"C[C@H](CCN1CCOCC1)NC(=O)Cn1c(C2CC2)nc2ccccc21
",2.1407,0.8287099946940001,2.705107944998405
"COc1cc(Br)c(/C=C2\Cc3c(O)cccc3C2=O)cc1OC
",3.9943,0.7956192090909999,2.4746328018199883
"CCC[C@@H](CC)[NH2+]C[C@H]1COc2ccccc21
",2.3047,0.8040565230589999,4.150603075816603
"CCc1c(C(=O)O[C@H](C)Cn2cccn2)nnn1-c1cccc(Cl)c1
",2.9251,0.626882924698,3.093993960400443
"CC(C)[C@@H]1OCCC[C@@H]1C[NH2+]C1CCN(Cc2cccnc2)CC1
",2.0606,0.870832122192,4.055494541294165
"CS[C@@H](C)C(=O)Nc1ccc(-n2ccnc2)nc1
",1.9573,0.919746689608,2.8213528860515438
"O=C(NC(=S)[C@H]1CCCCC1=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",4.3558,0.630142642425,2.90911194848454
"CN(C)CC[NH+]1CCC(NC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)CC1
",-0.8522,0.598609174427,4.406559226767809
"CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C1CC1
",4.49678,0.530571997261,3.027829408181828
"COC(=O)c1cn(C[C@H](O)c2cccs2)nn1
",0.8598,0.830387849975,2.9643158066060686
"CCNC(=O)Cn1cccc(C(F)(F)F)c1=O
",1.0032,0.879476420234,2.189435812609787
"Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1
",3.4852199999999995,0.469257863752,2.9879549798625313
"COc1ccc(C(=S)N2CCN(c3ccc(OC)cc3)CC2)cc1
",3.2015,0.782942400021,1.8582428374348328
"C/C(CC(N)=O)=N/NC(=O)c1cccs1
",0.7292,0.594420905929,2.4949353702110457
"COc1ccc([C@H]2CCN(C(=O)NC[C@H](C)C[NH+]3CCN(C)CC3)C2)cc1
",0.6605,0.7819046510780001,4.016852494346965
"CCn1ccc(C(=O)N2CCC[C@@]2(C)C(=O)N2CCOCC2)n1
",0.7565,0.8381968813840001,3.1666887610529564
"C[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc2c(c1)OCCO2
",3.4069,0.896006841937,2.3613291859461665
"O=C(c1ccoc1)N1CCCN(C(=O)[C@H]2NCCc3[nH]c[nH+]c32)CC1
",-0.0167,0.823771966622,3.9967115252203422
"NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)C2CC2)CC1
",2.5888,0.929730405562,2.3489831043085108
"CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C#N
",4.48238,0.652252079912,2.2148217971559685
"CC(C)C1CC[NH+](Cc2cccc(C(N)=O)c2)CC1
",1.2364,0.851417449965,3.561817884017985
"CC1=NO[C@@H](CNC(=O)c2ccccc2F)C1
",1.7203,0.8750467016500001,2.7188350373753
"CN1CCN(C(=O)c2cccc(N)c2)C(C)(C)C1=O
",0.9616,0.776828461172,2.4337711154702184
"Cc1ccc(-c2cc(C(=O)[O-])ccc2F)cc1O
",1.87022,0.883769120517,2.449513699147332
"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C
",2.84594,0.407043333823,3.317693576016378
"Fc1ccc([C@H]2CN(Cc3c[nH]nc3-c3ccccc3)CCO2)cc1F
",3.9284,0.7450967100749999,3.0405457182777558
"C[C@H]1CN(C(=O)COc2cccc(C(F)(F)F)c2)C[C@@H](C)O1
",2.72,0.8561579816689999,2.8335827867985963
"CCN(Cc1ccccc1Cl)C(=O)[C@@H]1CC[NH2+][C@@H]1C
",1.6603,0.902834787873,3.8850243818446297
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)c1ccco1
",3.2709,0.897195871352,2.8394461256625987
"COCC[C@@H](C)NC(=O)NCC1([NH+](C)C)CCOCC1
",-0.5957,0.610760572453,4.077172153024083
"CCCN(C[C@H]1CCCCO1)C(=O)c1c(C)c(C)n[nH]c1=O
",1.80804,0.906187863551,3.0078486223053598
"Cn1c(CSc2nc3c(cc2C#N)CCCC3)nnc1-c1ccccc1
",3.919880000000001,0.636975219688,2.5211877890588017
"COC[C@@H](NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(F)c(F)c1
",0.8746,0.7057251610199999,3.6722191364530903
"CC/[NH+]=C(/NCC(C)C)N[C@H]1CC[C@H](SC)C1
",0.5622,0.507954779463,4.541229890339467
"C[C@H](Oc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F
",3.6022,0.591912196426,2.4433737050893125
"C[C@H](CC#N)N(C)C[C@@H]1CSc2ccccc21
",3.10988,0.8060606919140001,3.59036043452932
"CC[C@@H]1[NH2+][C@@H](C(=O)[O-])Cc2c1[nH]c1ccccc21
",-0.14300000000000002,0.795698710058,4.457288294517783
"COC(=O)C1(NC(=O)c2ccc(SC)nc2)CCCC1
",2.0191,0.682784917289,2.4935553558309973
"CC[C@@](C)(C#N)NC(=O)c1cc2ccccc2s1
",3.32338,0.90125648261,2.8344221892189663
"CC[NH2+][C@@H](Cc1ccc(F)c(F)c1)c1ccccc1Br
",3.5944,0.834593760188,3.410637547629477
"Cc1cc(NC(=O)C(=O)N[C@H](C)c2cccc3ccccc23)ccc1N(C)C
",4.03012,0.652643715105,2.5554514439843885
"O=C(NC1CCCCC1)[C@H](Sc1nc2ccccc2[nH]1)c1ccccc1
",4.8452,0.608121612746,2.5549223705728292
"CCSc1ccccc1C(=O)NCc1nc(C)no1
",2.42002,0.8500417194040001,2.1928412512168247
"CC(=O)Nc1ccc(/C=C/C2=NC(=O)C3=C(CC(C)C)CSC3=N2)cc1
",4.0849,0.820408306987,3.2599858645953788
"O=C(Cc1cn2ccsc2n1)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",-0.2509,0.813358213283,4.15159299828263
"C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+](C)CC(=O)Nc1ccccc1Br
",1.7007,0.632525048978,3.6242745594741135
"CC(C)C[C@H](C)CC(=O)[C@H](C#N)c1ccc(F)cn1
",3.4692800000000004,0.7712784521449999,3.5307634410096598
"C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H](C(N)=O)c1cccc(Br)c1
",2.3202,0.818321529104,3.3020929824109637
"COc1ccc(OC)c([C@@H]2CCN(C(=O)c3cc(=O)[nH]c([O-])n3)C2)c1
",0.4904,0.882356595758,3.2108270543487483
"COc1coc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1=O
",2.4192,0.78976380494,2.392803409337469
"CC(C)C[C@@H]1CCCCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
",2.1341,0.808827854303,3.0985783277641588
"CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)[NH+](Cc1ccccc1Cn1cccn1)C2
",0.3701,0.83971455919,5.126577676298834
"C[C@@H](NC(=O)[C@H](O)c1ccccc1)c1cccc(N2CCCC2)c1
",3.1976,0.874694191919,2.6517632369463406
"CC(C)[C@H](NC(=O)C(=O)Nc1cc(F)ccc1Cl)c1ccccc1
",3.9311,0.794672096908,2.4070708399443426
"CCc1ccsc1[C@@H]([NH3+])Cc1ccccc1C
",3.14462,0.846441882121,3.358339845067608
"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3cc(F)c([O-])c(F)c3)C2)CC1
",-1.584,0.7423748133849999,5.913732279508751
"COc1ccc([N+](=O)[O-])cc1NCc1cc(OC)c2c(c1)OCO2
",2.9528,0.63594545898,2.2055330302343616
"COc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+]3CCCCC3)CC2)c1
",1.269,0.699280873949,3.3815345532466115
"C[C@@H]1C[C@H](NC(=O)c2ccncc2F)CC[NH+]1Cc1ccccc1
",1.5865,0.903237992842,4.1189974742568305
"C[NH+]1CCCC[C@@H]1CCC(=O)NCCc1cc(=O)[nH]cn1
",-0.7240000000000001,0.676091924719,4.462259203890164
"O=C(COC(=O)COc1ccccc1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
",3.6761,0.43854256272,2.15564542794116
"CC(C)S(=O)(=O)CCCn1cc(Br)ccc1=O
",1.8241,0.836552988947,2.4693127356867097
"COCC[NH+]1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1
",1.4169,0.8652892071439999,3.3879056804060936
"NC(=O)c1cccc(CNC(=O)C[C@@H](O)c2ccccc2)c1
",1.5254,0.7618500671549999,2.2826517382798137
"CCc1ccc(N(C)C(=O)[C@H]2C=C[C@H]([NH3+])C2)cc1
",1.3984,0.812400522146,3.9147783940652943
"CCOc1ccc([C@H](C)NC(=O)c2ccc(F)cc2F)cc1
",3.8545,0.8818812762,2.1593358858614757
"CCCC(CO)(CO)C[C@H]1Cc2cc(F)ccc2O1
",2.2904,0.83344212479,3.2065618838197825
"O=C(c1cccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@H]21)N1CCCC1
",4.7491,0.762309160023,3.225540326607073
"O=C(COc1ccccn1)NC1CC[NH+](Cc2cccnc2)CC1
",0.2191,0.816008092544,3.346961514715913
"O=C(COc1cccc(I)c1)c1ccc(F)c(F)c1
",3.8311,0.582136392146,1.9399264471529636
"Cc1cc(NC(=O)C[C@H]2C=CCC2)ccc1Br
",4.05232,0.8065459092839999,2.6639033066060684
"OC1CCC([NH2+]Cc2ccc(OC(F)F)cc2)CC1
",1.6549,0.863103003,3.349302789678364
"CN(C)C(=O)c1ccc(N[C@@](C)(CO)C2CC2)nc1
",1.3563,0.8506447479770001,3.1400886660275877
"CC(C)C[C@H](NC(=O)c1cccc(C#N)c1)C(=O)OC(C)C
",2.65438,0.816290870527,2.535786532408593
"C[C@@H](NC(=O)CN1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl
",3.045,0.835808245912,2.3620394210898805
"CCCC(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1
",2.0864,0.675547192573,2.222724891902105
"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)CC(=O)N2
",2.9644,0.728350269587,2.7678140959033044
"C[C@@H](NC(=O)N1CCC[C@H](CC(N)=O)C1)c1ccc(Cl)s1
",2.7595,0.885877625341,3.1141621747124444
"CCc1noc(-c2ccc(C)c(NC(=O)NCC(=O)N3CCCCC3)c2)n1
",2.74142,0.837254020959,2.2767625252745862
"Cn1cc(C[C@H]2CCN(c3ccc(Br)cn3)C2)cn1
",2.6466,0.8684106557279999,2.8520507557026167
"CC[NH2+][C@@H]1CCC[C@H](n2nc(CC)nc2CC)C1
",1.4699,0.8697544208600001,4.512906394065293
"C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cccs2)CC1
",3.3171,0.69431583487,2.6339224389255294
"C[C@H]1CCC[C@@H](OCC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)C1
",2.3562,0.8983060205769999,3.4026642423113547
"C#Cc1cccc(NC(=O)N2CC[NH+](C)[C@@H](C)[C@@H]2C)c1
",0.8071,0.741160180094,4.424120258908477
"COc1cccc(C(=O)N(C)Cc2ccoc2C)c1F
",3.00792,0.853330253403,2.2506895016851445
"COc1cc(C)c(C[NH+](CCO)[C@@H]2CCc3ccccc32)cc1OC
",2.07692,0.8130904586419999,3.927337003816652
"COc1cccc([C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)c1
",4.2495,0.533922293303,3.0529108952953035
"Cc1csc(=O)n1CCC(=O)NCc1c(O)ccc2c1CCCC2
",2.50912,0.8726157934659999,2.5630183243520097
"C/[NH+]=C(/NCc1cc(C(C)C)no1)N1CCN(C(=O)[C@H]2CCCO2)CC1
",-0.7228,0.5658490123009999,3.7373666560171137
"CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H]2Oc3ccccc3[C@H]2C)C1
",1.0913,0.903447784345,3.725402164812552
"CCCC[C@H]1CN(c2ccccc2OC)C(=O)CN1C(=O)c1ccnn1C
",2.4765,0.7827956266339999,2.9733268060367317
"CCc1ccc(C(=O)[C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
",2.9786,0.484246728776,3.116882661527866
"CC(C)CC[C@@](C)(O)CNC(=O)c1cc2c(C(C)C)nn(C)c2s1
",3.6752,0.777868220579,3.3024887595247616
"O=C(C1CCN(c2ncnc3ccc(F)cc23)CC1)N1CCOCC1
",1.8441,0.8375870254250001,2.220217937968002
"N#Cc1ccc(OCc2ccc(C(=O)NN)cn2)c(Cl)c1
",1.78918,0.512826098926,2.2190955109145687
"CCn1nccc1/C=C/C(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1
",2.9793,0.697447310378,3.0343773840190766
"Cc1ccc([C@H](O)CN2CCN(Cc3nccn3C(F)F)CC2)c(C)c1
",2.74624,0.851603524489,2.9597517384652114
"O=C(NC1(c2ccccc2)CC1)[C@H]1CC(Cc2cccc(F)c2)=NO1
",3.3186,0.892934591143,3.0017831532498467
"C/C(=N\NC(=O)Cc1c(F)cccc1Cl)c1ccc(NC(=O)c2ccc(Br)o2)cc1
",5.1698,0.353669647668,2.3161498569140164
"NC(=O)[C@@H](NC(=O)NCc1cccs1)c1ccccc1
",1.7739,0.789212046659,2.448960566715653
"Fc1ccc2ccc(N3CCC[NH+](C4CCOCC4)CC3)nc2c1
",1.6479,0.915641178894,3.9185235238801246
"CCc1c(C)sc(NC(=O)CCn2nc([O-])c3ccccc3c2=O)c1C#N
",2.3029,0.7300770153049999,2.8766484233764817
"O=C(CC[NH+]1CCC[C@@H](C(=O)[O-])C1)Nc1cccc(F)c1
",-0.8009,0.781025683752,4.323120768427321
"COc1ccc(C)cc1NC(=O)C(=O)N/N=C/c1ccccc1F
",2.23152,0.514036647983,2.0203939980198697
"CC(C)n1nnnc1Sc1ncccn1
",1.1952,0.73549179818,2.630230435440769
"O=C(Cc1ccccc1Cl)NCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1
",1.7043,0.707334140632,3.2579135742256327
"CCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3cccc(F)c3)CC2=O)cc1
",2.5558,0.78422155049,2.5914790327573822
"Cc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1
",5.4363199999999985,0.396045681091,2.3565649093034864
"CC(C)[C@@H](C#N)N1CCN(C(=O)COc2ccccc2F)CC1
",1.89688,0.8367081428219999,2.710164959277808
"Cc1cc([C@H](C)C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c(C)o1
",0.8104399999999999,0.803787243091,4.124385857717956
"CC[NH+]1CCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1
",1.22984,0.841808005818,4.222757865232831
"Cc1ccc(S(=O)(=O)C[C@@H](C)N2CCC3(CC2)OCCO3)cc1
",1.99612,0.84400718876,3.3999591692504207
"CNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
",1.9256,0.7439843063680001,2.960442442332232
"CN(C)C(=S)SCC(=O)N1c2ccccc2NC(=O)C1(C)C
",2.33,0.840697188458,2.72778176657398
"Cc1cc(OCCCC(=O)Nc2nccn(C)c2=O)ccc1Cl
",2.53982,0.8217975399040001,2.1802549172046035
"Cc1sc2nc(S)n(Cc3cccs3)c(=O)c2c1-c1ccccc1
",4.831919999999998,0.395828171332,2.5818067170334977
"CC/C=C(/C)C(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",1.1577,0.610260741204,3.665797759842373
"O=C(C[C@H](O)c1cccc(F)c1)NCCNC(=O)c1ccc(O)cc1
",1.501,0.576653919019,2.4694980433597387
"COc1ccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C2)cc1
",3.9778,0.8023623758670001,3.2787842804643788
"O=C(NNC(=S)Nc1ccc(F)cc1)[C@@H]1C[C@@H]1c1ccccc1F
",3.0861,0.582736244799,2.8233249032851173
"CCOC(=O)N1CCC(Nc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)CC1
",3.407,0.762445075292,2.56120887756518
"C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)C[C@@H](C)O1
",3.2945,0.7081271696729999,2.8452306171229687
"COC(=O)CC1=NC(S[C@@H](C)C#N)=NC(=O)C1
",0.92208,0.70766876853,4.018636207943861
"Cc1cc(NC(=O)[C@@H]([NH2+]Cc2cccc(C#N)c2)c2ccccc2)no1
",2.2981,0.7162381254610001,3.4521153296137888
"C[C@H](NC(=O)CN1C(=O)CNC1=O)c1nc(-c2cccnc2)no1
",-0.1394,0.7526162874619999,2.978584969932003
"O=C(C[N+]12CCN(CC1)CC2)N1N=C(c2ccco2)C[C@H]1c1cccs1
",2.1648,0.776767671931,4.401696055928926
"Cc1ccc2c(c1)[nH]c1c(N3CCC(C(N)=O)CC3)ncnc12
",2.12122,0.761634085808,2.386585227519289
"CCCc1c(C(=O)Nc2ccc(OCC)cc2)c(N)nc2c1c(=O)n(C)c(=O)n2C
",1.8179,0.642522918049,2.5138201865843453
"CCN(CC)S(=O)(=O)c1ccc(N2CCO[C@H](c3cccc(O)c3)C2)c([N+](=O)[O-])c1
",2.9088,0.520945626348,2.9360384567622737
"Cc1cc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12
",0.01592,0.389839041028,3.517474013527366
"C[C@H](NC(=O)N(C)C[C@@H](C)O)c1cnn(Cc2ccccc2)c1
",2.0146,0.86056108001,2.970547087201058
"O=C(OCCCc1cccnc1)[C@@H]1CCS(=O)(=O)C1
",0.9921,0.6034273092670001,2.7539648349566974
"COc1ccc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
",3.9967,0.8516427242739999,2.827045600804718
"CCN(Cc1cccc(C)n1)C(=O)Cc1nc(CCl)cs1
",3.17652,0.755980671301,2.523379995921088
"CC[NH+](CC(=O)N(C)C1CC1)[C@@H](C)c1cccc(O)c1
",0.9788,0.82563100358,4.107086250644303
"Cc1ccc2c3c([nH]c2c1)CC[C@H](NC(=O)C[C@@H]1C=CCC1)C3
",3.80612,0.806817795395,3.345095494204504
"Cc1c(C(=O)NCC2CCCCC2)nnn1-c1cccc2c1CC[NH+](C(C)C)C2
",2.23522,0.816708880405,3.8096451008743184
"CC(C)=CC[NH2+][C@H](C)Cn1cc(C)cn1
",1.10962,0.732163748734,4.3052669589540455
"CC[NH+](C1CC1)[C@H]1CCC(=O)C1
",0.1752,0.6536124253850001,5.2037318301805175
"COC(C)(C)CNC(=O)N(C)Cc1ccccc1N1CCOCC1
",2.0896,0.8684386667649999,2.4230608177672863
"COC(C)(C)C[C@H](C)NC(=O)NCCc1ncnn1C
",0.8604,0.789586128134,3.1774932252851564
"Cc1ccc(CC(=O)NNC(=O)c2cccc3ncccc23)cc1O
",2.25252,0.641783821054,2.0543753965233393
"COC(=O)[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(F)c(C)c1
",2.14422,0.8622521462289999,2.919793556029367
"CC[C@H](C)[C@@H](NC(N)=O)/C([O-])=N/C#N
",-0.69072,0.368227736628,4.1808638614578255
"CN1C(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccco3)cc2C1=O
",3.3480000000000003,0.630428269713,2.1366879292780467
"CN(C[C@@H]1CCCN1Cc1nc(=O)c2ccccc2[nH]1)C(=O)OC(C)(C)C
",2.7544,0.887928036779,2.8952770327573814
"CCc1ccc([C@@H](C)C(=O)N[C@@H](C#N)CC)cc1
",2.77088,0.860534199388,2.935257728445201
"CCN(CC(=O)NC(C)C)C(=O)COc1ccccc1
",1.4385,0.8290992114300001,1.8362111800068208
"Cc1ccc2[nH]cc(CCC(=O)Nc3n[nH]c(C(C)C)n3)c2c1
",3.28912,0.66393889877,2.4589596546306383
"O=C(/C=C/C1CCOCC1)NC1(c2ccc(F)cc2F)CCCC1
",3.8331,0.822852664056,2.8666542086722924
"Cn1cc[nH+]c1CNc1ccc(CC(=O)Nc2ccccc2F)cc1
",2.7716,0.7212211686839999,2.8675127746381808
"CN(C(=S)S[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
",0.3105,0.6837486469959999,3.987390590330929
"COc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3[N+](=O)[O-])n2)cc1
",4.70348,0.362025746501,2.409994892906953
"COc1ccc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)cc1
",4.0766,0.4676505127390001,2.2261623565965287
"C[C@H](Sc1ccc(Br)cc1)C(=O)N(C)CC(=O)N(C)C
",2.4763,0.758175789518,2.6560928866301
"CC1CCC(N(C)C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
",2.8928,0.93116379231,2.3676898175646794
"Cc1c(C(=O)N2CCOC[C@@H]2C2CC2)sc2ccc(F)cc12
",3.59982,0.825016089763,2.9677996290986712
"COc1cccc([C@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)[NH+]2CCCC2)c1
",2.9925200000000003,0.588551758655,3.675606255939216
"Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccnc2)c(C)c1
",2.0055400000000003,0.8504810409550001,1.9763443402815248
"N#C[C@@]1(c2ccccc2)CCCN1C(=O)c1ccccc1Br
",4.10418,0.78340819454,2.8993253292050163
"O=C(CSc1ccccn1)N/N=C/c1cccc(I)c1
",2.9286,0.362256135521,2.2731423205903774
"COc1ccc(Cl)cc1NC(=O)Nc1ncc(C#N)s1
",3.3207800000000005,0.8939154647509999,2.274392993193634
"CCC[NH2+][C@@H](CC)c1ccc(-c2cnn(C)c2)o1
",2.1046,0.8541481231110001,4.146948361164667
"C[C@](O)(CO)CNc1ccc(C#N)c([N+](=O)[O-])c1
",0.62168,0.530604265246,3.0833694584497344
"COc1ccc(Br)cc1CNC(=O)c1cnc(C)nc1C
",2.79454,0.915399340637,2.0792974665860164
"CCn1nc(C)cc1C(=O)NC[C@](C)(O)CCC(C)C
",2.12842,0.8072786116320001,2.995759940331116
"CCc1nn(C)c(OC)c1CNC(=O)N(Cc1ccco1)C1CCCC1
",3.2385,0.8096027626540001,2.717694354328525
"Cc1cccc(/C=C/C(=O)NCc2cccc(Cl)c2)c1
",3.97802,0.816653111942,1.7986526374967031
"C[C@@H](CO)NC(=O)C(=O)Nc1nc(-c2cccs2)cs1
",1.3071,0.750818481974,2.8029446904866213
"Cc1nc(/C=C/C(=O)N[C@@H](C)c2csc(C(C)C)n2)cs1
",3.92202,0.820793255039,3.192822818672483
"Cc1cc(C(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)cc(S(=O)(=O)N(C)C)c1C
",1.7828400000000002,0.697205802516,3.087878205043734
"C[C@@H](c1ccc(F)c(F)c1)[S@@](=O)CC(=O)NCCc1ccccc1
",3.1334,0.8218808217839999,3.0301800292390566
"O=C(NC1CCCCC1)c1cccc(-c2cnc(N3CCCC3)nc2)c1
",3.8063,0.8831283798270001,2.087860858095029
"CC(C)c1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
",2.4201,0.924754477658,1.9467048956482955
"Sc1sccc1/C=N/c1ccc2ccccc2c1
",4.9406,0.478240356837,2.680854032668257
"Cc1cc(S(=O)(=O)NC[C@@H](C)c2ccccc2)ccc1Br
",3.83952,0.844423903856,2.368016983128717
"CC[C@@H]1CN(c2ncnc3sccc23)CCC(=O)N1Cc1ccccc1
",3.7088,0.6864803966590001,2.890970819492331
"CC[C@@H]([NH3+])[C@H](CC(C)C)c1ccccc1
",2.8368,0.761661577394,3.48406311126754
"CC[C@H](C)[C@@H]([NH2+]C)[C@@H]1CN(C(C)C)CCO1
",0.7035,0.765013475196,4.4903531860600365
"C[C@H](Cc1ccc2c(c1)OCO2)C1=NO[C@H](C(=O)N(C)Cc2nc3ccccc3[nH]2)C1
",3.2737,0.650110862641,3.576414671675776
"CC1CC[NH+](CCCNCc2cn(C)nc2C(C)(C)C)CC1
",1.5121,0.788916638337,3.9478656018273632
"CC[C@@H](C)[NH+](CC)[C@@H]1CCc2ccc(OC)cc2[C@@H]1NC
",1.9738,0.842394044202,4.547134713969045
"COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@H](c1cccs1)N(C)C2=O
",1.4257,0.845242200819,3.5014902056298305
"CCOC(=O)[C@@H](CC)N1CCO[C@H](C(N)=S)C1
",0.315,0.5800348312610001,3.5420274495794866
"C/C=C(\C)C(=O)N/N=C/c1cccnc1
",1.4979,0.4639622701,2.556024327595125
"COc1ccccc1OCCC(=O)N[C@H]1CCc2ccccc21
",3.2678,0.875710390575,2.293049962148073
"Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3cccc(Cl)c3)CC2)c1
",4.47312,0.564949363932,2.190963843462537
"CCc1nn(C)cc1NC(=O)C12CC3CC(CC(C3)C1)C2
",3.1374,0.915597338421,3.8661874725897336
"CCc1ccc([C@@H]2C[C@H](c3ccc(CC)cc3)n3nc(N)nc3N2)cc1
",4.1314,0.715966228356,3.4452355344601155
"O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)c(Cl)c1
",4.1160000000000005,0.8595997473360001,2.165305538981181
"COC(=O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1
",2.2192,0.711162453589,2.296534876480001
"O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1NC(=O)C1(O)c2ccccc2-c2ccccc21
",3.8263,0.398831190479,4.2270306303063085
"C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CCCC[C@@H]1O
",1.0787,0.787416904841,3.699362549382737
"Cn1cc(C(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c2ccccc21
",0.094,0.8421440569930001,3.334807285777292
"Cc1ncoc1C(=O)NC[C@H]1CCCC[C@@H]1O
",1.2639200000000002,0.840681061056,3.2790902422216273
"Cc1cc(N(C)C[C@@H]2CCC[NH+](C)C2)ncc1[N+](=O)[O-]
",0.6591199999999999,0.661096671107,4.525961728499782
"C[C@@H](NC(=O)CN1CCNC(=O)C1)C12CC3CC(CC(C3)C1)C2
",1.1393,0.827187291608,4.194792220526283
"CCCOc1ccc(NC(=O)N[C@H](C)CO)cc1Cl
",2.6311,0.750284818043,2.3645156239113305
"COc1cc(OC)cc(N2C[C@H](C(=O)Nc3ccc(F)cc3)CC2=O)c1
",2.8345,0.8862655366399999,2.411153845946771
"CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)Sc2ncc[nH]2)C1
",1.692,0.666709881568,3.198531459431232
"C[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H]1CCCc2c1cnn2C
",3.0346,0.924885102236,2.9894522795087504
"CC[C@H](C#N)SC[C@@H](O)CO
",0.37498,0.647536892931,3.9648493945562855
"Cc1noc(C)c1[C@H](C)NC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1
",3.92574,0.8978815271420001,3.336202891207064
"O=C1CCCN1Cc1nnc(SCc2ccc3ccccc3n2)o1
",3.0325,0.657525874966,2.4189025764710586
"CNc1nc2ccccc2s1
",2.338,0.700180542817,1.8567873555279988
"Cc1csc(=O)n1CC(=O)N[C@H](C)c1ccccc1F
",2.2347200000000003,0.942213820248,2.602048236940167
"O=C(NOCc1ccccc1)N1CCC[C@H]1CN1CCOCC1
",1.6244,0.845427250917,2.764200083712197
"CCN(/C=C1\CC[C@H]2[C@H](CCC[C@H]2C)C1=O)CC
",3.6274,0.693507063233,4.043393567830631
"CCC[C@](C)(O)C(=O)NCCc1ccc[nH]1
",1.2245,0.6882019794930001,3.297834413400558
"COc1ccc(CN2C(=O)O[C@@H]3CN(Cc4cc(C)cc(C)c4)C[C@@H]32)cc1OC
",3.52584,0.730445272162,3.1284316869679625
"Cc1cc(C[NH+](Cc2ccccc2C)CC(C)C)n(C)n1
",2.2780400000000003,0.866223711581,3.8474809088581594
"C[C@@H]1C[C@@H]([NH3+])CN(CC(=O)N(C)CC(=O)NC2CC2)C1
",-1.3243,0.6934330774609999,3.71518368654174
"C[C@@H](C(=O)NCCc1ccc2c(c1)OCCO2)[NH+](C)Cc1ncnn1C
",-0.6516,0.715059844637,3.9373753431919245
"N/C(=N\N=C\c1ccco1)c1cnccn1
",0.809,0.473235912013,2.808298066183029
"CC1=CC[C@@H](CN(C)C(=O)c2ccc3[nH]c(C)c(C)c3c2)O1
",3.54944,0.919164284318,3.1886476134781203
"CN(C)c1ccc(/C=C(/C#N)C(=O)N2CCCCCC2)cc1Br
",3.82468,0.576775422789,2.431119099896911
"CC(C)[C@@H](C)Nc1nc2ccc(Cl)cn2n1
",2.8391,0.887984267137,3.0934400078061515
"COc1ccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2cccnc2)cc1OC
",0.6193,0.6925209355159999,3.83249005629116
"Oc1ccccc1C1OCCO1
",1.4376,0.692577103662,2.262588594374872
"O=C(NNC(=O)[C@@H]1COCCO1)c1cccc(Br)c1
",0.6255,0.7948034215209999,2.6909366298284905
"CC[NH2+][C@H](C)c1ccc(N[C@H](C)CC)cc1
",2.5413,0.7577383879199999,3.777953429435696
"Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cccc(Cl)c3)n2)c1
",4.12432,0.6136315754680001,2.659716887008392
"Cc1n[nH]c(C(=O)N(C)C[C@H]2C[C@@H]2C)n1
",0.8411200000000001,0.8129597219,3.783639086877296
"O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1Cc2ccccc2O1
",2.1226,0.81517836728,2.615350380403882
"CC(=O)Nc1ccc(NC(=O)CN2CCOC[C@@H]2C2CC2)cc1
",1.6943,0.8738605050309999,2.580265802473076
"CC(C)C[C@@H](C#N)NC(=O)Cc1ccc(Cl)cc1
",2.93698,0.880968349337,2.5483574294073503
"Cc1c(C)c(C)c(S(=O)(=O)N[C@H](C)Cc2ccco2)c(C)c1C
",3.7312,0.87960387719,2.8604645336788157
"Cc1cc(NC(=O)[C@H](C)Sc2nccn2-c2ccc(Cl)cc2)no1
",3.94142,0.672135150646,2.7155406260406
"Cc1ccc2oc(=O)n(CC(=O)N3CCC[C@@]4(CCOC4)C3)c2c1
",1.93202,0.848807710635,3.5505667050260605
"C[C@@H](NC(=O)N1CCSC2(CCCCC2)C1)c1nc2ccccc2[nH]1
",4.0852,0.818415425838,3.737909643558036
"C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1
",3.3981,0.649107639346,3.240030644647227
"Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2c1cnn2-c1ccccc1
",2.66842,0.590526378489,2.1797356215857384
"C=CCc1ccc(OCc2nnc3n(CC)c(=O)c4ccccc4n23)c(OC)c1
",3.3802,0.443801949498,2.4481212699920327
"O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccncc3)CC2)N1CCc1ccccc1
",3.5183,0.498400044798,2.923514163342375
"O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl
",4.1208,0.492199227634,2.9373855487395204
"CC[NH+]1CCN([C@@H](C)CNC(=O)/C=C/c2cc(C)ccc2OC)CC1
",0.74192,0.7283492046250001,3.838728373030067
"O[C@@H](CSc1ncnc2sccc12)c1ccccc1
",3.517,0.575684111814,2.742338552905416
"CN(Cc1ccccc1C[NH3+])c1ccc2nnnn2n1
",-0.1024,0.736987013999,3.1810799863728683
"COc1cc(C[NH+](C)CC(=O)Nc2nccs2)ccc1O
",0.5107,0.7412705837829999,3.684541215471477
"CC(C)CC(=O)NNc1ccc(F)c(F)c1F
",2.5931,0.631311904401,2.272974274148247
"COc1ccc([C@@H](NC(=O)N(Cc2ccc(C#N)cc2)C(C)C)C2CC2)cc1
",4.63818,0.730578699268,2.713077479487346
"CC1(C)CSC[C@H](Nc2ccc3[nH]ncc3c2)C1
",3.5065,0.849212665564,3.3990744140710376
"CC[C@@H](NC(=O)C[C@@H](O)c1cccc(F)c1)c1ccc(C)c(F)c1
",3.96422,0.811451847658,2.862242653182278
"C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",1.9165,0.412589453068,2.773483578211927
"O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccc2)CC1
",3.3481,0.510155136457,1.9923481668314764
"COc1ccc2oc(C[NH2+][C@H](CC(F)(F)F)c3ccc(F)cc3)cc2c1
",4.3376,0.63025372899,3.5674442569056746
"CC(C)[C@@H]1OCCC[C@@H]1CNC(=O)C[C@H](O)c1cccc(F)c1
",2.8166,0.840601185662,3.4703668282740896
"CCOC(=O)/C(C#N)=C\N[C@H]1CCc2c(Br)cccc21
",2.99658,0.51661258277,3.2441227124646432
"CCOc1ccccc1NC(=O)N1CCc2[nH]c3ccc(C(=O)OC)cc3c2C1
",3.9434,0.635459745476,2.263316821428546
"N#Cc1ccc(OC2CCC(NC(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)nc1
",2.88548,0.8286680100499999,3.0564762341988274
"Cc1cc(Br)cc2c1NC(=O)/C2=N\NC(=O)c1ccc([N+](=O)[O-])cc1
",2.75192,0.6027593213310001,2.592954915106409
"Cc1csc(CN(C)C(=O)C=C2CCSCC2)n1
",2.86332,0.79331317489,3.207404566263408
"CC(C)=CC[NH+](Cc1ccccc1)[C@@H](C)CCO
",1.8086,0.711748529305,4.177777778680678
"C[NH2+][C@@H](C)c1cccc(-n2cncn2)c1
",0.5215,0.805991474036,3.650170000098946
"COc1cccc(C[C@@]2(c3cccc([N+](=O)[O-])c3)NC(N)=NC2=O)c1OC
",1.4945,0.5876479542499999,3.35205426352661
"CCC[C@@H](N[C@@H](C)C(=O)N1CCCCC1)c1cccc([N+](=O)[O-])c1
",3.4266,0.5999471198040001,2.9307171130507683
"COc1cc(CCNC(=O)N2CC[C@H](C[NH+]3CCCC3)C2)ccc1F
",1.087,0.817452906423,3.7842985378652316
"Cc1ccc(C)c(C(=O)CSc2ncc[nH]2)c1
",3.0015400000000003,0.659090978706,2.289802158763633
"C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)NNc1ccccc1
",2.6327,0.8177519452650001,2.7239135206745644
"O=C(NC[C@@H](O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl
",3.9876,0.758662315228,2.306164133024149
"OC1([C@@H]2CCO[C@]3(CCOC3)C2)CC[NH2+]CC1
",-0.3396,0.685038942826,5.540478466987139
"CC(C)c1nccc(N(Cc2ccccc2)[C@H](C)CCO)n1
",3.3775,0.834814463308,2.990913773019267
"COc1ccc(OCC(=O)Nc2cc(OC)ccc2OC)cc1
",2.7299,0.846108987895,1.5788320806661424
"C[C@@H](CNC(=O)NCc1ccccn1)Oc1ccccc1
",2.3483,0.8569176647329999,2.367074560203987
"CN(C)c1cccc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c1
",1.737,0.881738034471,2.51568955907317
"Cc1ccc2ncc(C(=O)NCCCNc3ncccn3)n2c1
",1.66472,0.682139031284,2.4383889118946147
"O=C(NC[C@@H]1CCCS1(=O)=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",2.6956,0.7658742333930001,3.614590846783959
"Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(F)c4)c3c2)o1
",3.77752,0.589771018797,2.254209797155968
"CC(C)[C@@H](C)N(C1CC1)S(=O)(=O)N(C)Cc1ccc(Cl)cc1
",3.5255,0.741275272668,2.944302290175081
"CC[NH2+][C@H](C)c1nc(CCC(F)(F)F)no1
",1.2088,0.848595218962,4.2445488629045425
"O=C(NCCn1cccc1)c1ccc([N+](=O)[O-])cc1Cl
",2.4797,0.6787778497560001,2.1834682679189097
"COc1ccc(CCN2C(=O)C=C(Nc3ccc(Br)cc3)C2=O)cc1OC
",3.3736,0.668338913108,2.309560779651786
"Cc1cnn([C@@H](C)C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c1
",2.59682,0.723091369626,2.848225467669557
"Cc1ccc(C(=O)NCCCC(N)=O)cc1
",0.99032,0.736537749955,1.551119454369312
"C[C@@H](O)CNC1=[NH+]CCCCC1
",-0.9901,0.524546323072,4.566944632327196
"CC(C)(C)NC(=O)c1cccc(NC(=O)CCCl)c1
",2.7823,0.829511674189,1.9001783552892224
"CCC[C@@H]1NC(=O)[C@@H](CC)N(Cc2sccc2C)C1=O
",2.46222,0.906112733832,3.3881779522760054
"CCOc1ccc2nc3sc(C(=O)Nc4ncc(C)s4)c(N)c3cc2c1
",4.44762,0.519093097193,2.491837389671561
"CCC1(CC)CCN(C(=O)c2ccc(C)cc2O)C1
",3.35292,0.8891303659309999,2.3708832630511445
"C[NH+](C)CCN1C[C@H](C(=O)NCc2nccs2)CC1=O
",-1.2477,0.727719784165,3.84839111905805
"CN(C)[C@@H](C(=O)N1CCC(N2CCOC2=O)CC1)c1ccccc1F
",1.8716,0.8381042576800001,2.9341037576454507
"COCc1cc(=O)[nH]c(Nc2ccc(F)cc2Cl)n1
",2.4524,0.90396549635,2.5306112076754608
"Cc1ccc(F)cc1C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
",2.66482,0.852497804878,2.190263573220788
"Cc1ccc([C@H]2[C@H](C)CCC[NH+]2Cc2nnc(-c3ccc(C#N)cc3)o2)cc1
",3.4728,0.743776291631,4.172634199321893
"S=c1n(CN2CCSCC2)nc(N2CCCCC2)n1-c1ccccc1
",3.39989,0.749051380388,2.5835553941808005
"CCc1nc(Cl)c(C)c(NCCCSC)n1
",3.16582,0.620246511131,2.5817642096140663
"CC[C@H](NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)N1CCOCC1
",1.4676,0.905927877457,2.728339371412874
"Cc1ccc(/C=C(\NC(=O)c2cccc(C)c2)C(=O)[O-])cc1
",1.82424,0.880529081806,2.2559904441981065
"CC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)[C@H](C)c1cccc(O)c1
",1.4031,0.7078720949680001,3.7802982122147935
"O=C(CCC(=O)c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F
",2.8832,0.576731564305,2.2056077579157733
"Cc1ccc(SCC(=O)N2CCCCC2)cc1
",3.0996200000000003,0.757574251481,1.7157218408672446
"Cc1ccc2nc(C)c(C(=O)NCC(C)(C)c3ccncc3)cc2c1
",3.95424,0.7593375880580001,2.3069659614513665
"CCOc1ccccc1C[NH2+]C1COC1
",0.5475,0.781493269787,3.226490900557048
"CC1(C)CN(CCn2cccn2)CC[S@]1=O
",0.726,0.796105369243,3.751553084729229
"C[C@H](Nc1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1ccc(F)c(F)c1
",2.9438,0.8085566250660001,2.739295494295844
"C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1
",1.7388,0.886395276207,3.3383623947377687
"CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc2[nH]ncc2C1
",0.8887,0.875463306023,3.163244264011537
"CCOc1ccccc1C(=O)NCC(=O)Nc1cnc2onc(C)c2c1
",2.29842,0.704571114703,2.2383536058877773
"Cc1ncc(Cn2c(CCl)nc3c(C)ccnc32)s1
",3.2917400000000003,0.6838903288220001,2.6896079178834924
"Cc1occc1C(=O)NC1CCN(C(=O)Nc2ccc(CC#N)cc2)CC1
",3.0804,0.858024931,2.2928168709289314
"CC(C)[C@H](C#N)OC(=O)[C@@H]1CCCN(C(N)=O)C1
",0.8684799999999999,0.766195626423,3.463598701757601
"O=C(c1ccsc1)N1CCCCC[C@H]1c1ccco1
",4.0986,0.795478373043,2.705220970487831
"O=C(NNC(=S)[S-])c1cnccn1
",-0.4572,0.388187198438,3.1930589807780567
"C[C@@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)N[C@H]1CCCC[C@H]1C
",3.6286,0.641473968414,3.162038222504859
"CCN1C[C@]2(CCCN(C(=O)COCc3ccccc3)C2)CCC1=O
",2.4543,0.823963132285,3.277453531861513
"Cc1[nH+]ccn1CCN1CC(C)(C)[NH2+]Cc2ccccc21
",0.97282,0.910075701185,4.323115158893707
"CC(C)(C)c1ccc(=O)n(CC(=O)Nc2cc(Cl)ccc2F)n1
",2.972,0.926969730047,2.147730343693436
"Cc1ccc(-c2cc(-c3ccccc3Cl)nc(N)n2)c(C)c1
",4.6630400000000005,0.715345585183,2.0033332827450696
"Cc1sc(-n2cccc2)c(C(=O)NCc2ccccn2)c1C
",3.48064,0.783985130342,2.3905343461977453
"COc1cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc(OC)c1Br
",3.7448,0.6775510485070001,2.0002496541457138
"COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
",1.9147,0.46540249369,2.281186813347004
"COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
",4.1568,0.666409994558,1.7158411656368848
"Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1
",2.05352,0.596658672369,2.665564573637166
"Cc1nc(C(=O)N[C@H]2CCOC(C)(C)C2)c(-c2ccccc2)s1
",3.80592,0.902533946086,2.8739831989227795
"C/C(=C\C(=O)Nc1ccc2c(c1)OCO2)NNC(=O)c1ccc2ccccc2c1O
",3.051,0.379394647218,2.412537181217619
"O=C(CC[NH+]1CCCCCCC1)NC[C@@H](c1ccccn1)N1CCOCC1
",0.8102,0.752529061975,3.8559305712189182
"C[C@@](O)(CCc1ccccc1)CNC(=O)C(=O)Nc1ccon1
",1.1131,0.701433814573,2.898874323183133
"COC(=O)[C@@]1(NC(C)C)CC[C@@H]([NH+]2C[C@@H](C)[C@@H](C)C2)C1
",0.6194,0.757217852269,5.376930347204689
"Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCN4CCOCC4)c(C)c3cc12
",2.45536,0.6645102050230001,2.6835793680503066
"C[C@H]1CCCC[C@@]12CC(=O)NC(=O)[C@@H]2c1ccc(Br)cc1
",3.7757,0.760599448771,4.0129893390572615
"CC(C)c1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccc(C#N)cc3)nc12
",5.11718,0.567677438231,2.8908810600958215
"O=C(c1ccc(=O)[nH]c1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
",2.9475,0.555375512887,2.210005140626912
"Cc1ccc([C@@H]2C[C@H](C)CC[NH+]2Cc2nc(C)c(C)o2)o1
",2.74896,0.939567791006,4.808212213379099
"CC(=O)Nc1cccc(-n2c(C)nn(C[C@H](O)c3ccccc3)c2=S)c1
",3.40371,0.663680868392,2.796879241099564
"Cc1cc(C(=O)NNc2ccccc2[N+](=O)[O-])c(C)n1C1CCCCC1
",4.27524,0.592881469692,2.31232854109696
"COc1ccc2c(c1)N(C(=O)c1sccc1SC)CCO2
",3.5178,0.792342425427,2.4970682358167853
"c1ccc(-c2nc(-c3ccccc3)[o+]c(-c3ccccc3)n2)cc1
",5.3517,0.462490415637,2.402702495440357
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NNC(=O)c3ccoc3C)C2)s1
",1.81984,0.751358766019,2.940598263526612
"O=C(N[C@@H]1CCC[NH+](Cc2ccccc2)C1)N1CCC[C@H](CO)C1
",0.6478,0.7719343403229999,4.153705539235328
"COc1cccc(CNC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)c1
",1.0146,0.650594512499,2.4399577786640823
"CC(=O)N[C@H](Cc1nc(-c2cc3ccccc3o2)no1)c1ccc(C)cc1
",4.211119999999998,0.5528629174949999,2.7563592102721746
"CNC(=O)[C@@H]1CCC[NH+](Cc2nnc(-c3cc(C)oc3C)o2)C1
",0.48734,0.873814133813,4.476162812053129
"Fc1ccc(C2CC[NH2+]CC2)cc1F
",1.4056,0.709584255406,3.510540201076753
"C[C@H]([NH2+]CC(=O)N1CCNC1=O)c1cccc(C(F)(F)F)c1
",0.8816,0.879265382467,3.696489505029192
"CN(C)c1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1F
",0.7059,0.7941244227069999,2.9769197909932927
"N#C[C@@H](C(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc(F)cn1
",2.25068,0.782805750946,3.1959701312718245
"Cc1nnc(S[C@H](C(=O)N2CCCC2)C(C)C)s1
",2.58562,0.795767288104,2.9672178815266594
"CCc1nn(C)c2c1nc([C@H](C)Cl)n2CCNS(C)(=O)=O
",1.1812,0.81473894678,3.557351636406473
"CCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)[C@@H]1CCCC[C@@H]1C
",2.7474,0.5795797144789999,3.299561545296017
"O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
",2.4038,0.460564821321,2.509976515188413
"CN(Cc1ccccc1)C(=O)CSc1cc(=O)n(C)c2ccccc12
",3.2892,0.650585867166,2.091992081247064
"CCN(CC(=O)c1ccc(Cl)s1)Cc1ccccn1
",3.5013,0.7473866406049999,2.2616463794219523
"C[C@@H](NC(=O)NC1CCC(O)CC1)c1ccc(OC(F)(F)F)cc1
",3.2489,0.77110654684,2.643523287496789
"CC[C@H](C)n1ncc(C(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)c1C1CC1
",2.7182,0.856946325998,3.3542709372816955
"COc1ccc(/C=C2\Oc3c(ccc(OCC(N)=O)c3C)C2=O)cc1OC
",2.4925200000000003,0.785166178469,2.3626090387610983
"CC[C@H]1C[C@]1(O)c1ccc(C)cc1
",2.61252,0.731868075443,3.1075537950052823
"c1ccc(-c2ncn(CCc3c[nH]c4ccccc34)c2-c2cccnc2)cc1
",5.3361,0.442232598958,2.2440976545527747
"CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1
",3.58002,0.799988664548,3.1075259609727066
"C[NH+]1CCN(c2ncc(/C=C/C(=O)c3cccc(O)c3)cn2)CC1
",0.413,0.642966118896,3.4388254461304864
"COc1ccc2ccccc2c1/C=C1/N=C(c2cccc([N+](=O)[O-])c2)OC1=O
",4.1011,0.285565004465,2.3454896600472783
"O=C(Cc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccco1
",2.845,0.637231317093,3.1565489214764573
"COc1cccc(CNC(=O)[C@H](C)n2c3ccccc3c3cnn(C)c(=O)c32)c1
",2.7742,0.565111486374,2.795791632215442
"CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)Oc1ccc2nccnc2c1
",2.9624,0.627765914343,2.8582624389641325
"NC(=O)NC[C@H]1CCCC[NH+]1Cc1ccc(-c2ccccc2Cl)o1
",2.2057,0.776936933509,4.162834139956372
"CN(C(=O)c1ccc2c(c1)NC(=O)CS2)C1(C#N)CCC1
",2.24908,0.911072104205,2.842922400273018
"CN1C(=S)S[C@H](/[N+]([O-])=C/c2ccc([N+](=O)[O-])cc2)C1(C)C
",2.5922,0.211801794388,3.7657807572855946
"COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)cs2)cc1OC
",4.1453,0.529445468086,3.1827019074262033
"CCN(CCO)C(=O)C1(c2ccccc2)CCCCC1
",2.7293,0.892866511657,2.2448388723145136
"Cc1csc(COc2ccc(C[NH2+]C(C)C)nc2)n1
",1.89732,0.883144996426,3.2841976614732338
"COCCOC1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1
",3.2025200000000003,0.834269941521,2.319868543868949
"O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1Cl
",2.1932,0.547653236382,2.037781160837463
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccccc3C=C[C@H]21
",3.90822,0.378957745848,3.875434349047081
"C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CSC(=O)N1
",1.1162,0.753924013336,3.562650249653622
"O=C(Cn1c(-c2cscn2)nc2ccccc21)N[C@H]1CCSc2ccc(F)cc21
",4.6522,0.495039761228,3.1152525173274626
"Cc1ccc(OCCn2c([C@H](C)NC(=O)c3ccco3)nc3ccccc32)cc1C
",4.81614,0.459409194817,2.640061361260411
"CCc1nc(C[NH+]2CCC[C@]3(CCC(=O)N(C(C)C)C3)C2)cs1
",1.9014,0.917412096468,5.102732155161838
"CCc1ccc2c(c1)C(=O)C[C@H](C(=O)Nc1nnc(SC)s1)O2
",2.7949,0.670959503135,2.977661068745263
"CCOC(=O)[C@@H](N)Cc1ccc(N)cc1
",0.7017,0.573542043674,2.273212174713896
"Cc1ccccc1OCC(=O)N/N=C/c1ccc(N2CCCCCC2)o1
",3.49752,0.621832910994,2.2905800967511105
"COc1cc(C)c(NC(=O)N2CCC[C@H](C)C2)cc1OC
",3.27602,0.914260572765,2.3402673810067007
"NC(=O)[C@@H]1CN(Cc2ccc(F)cc2C(F)(F)F)CCO1
",1.5306,0.869876050237,2.823779889732096
"Cc1cc(C(=O)CSc2n[nH]c(N/N=C/c3cnn(C)c3)n2)ccc1Br
",3.03012,0.253853699484,2.807323876158048
"CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1ccc(Cl)cc1
",4.3519,0.50870787977,3.001046441664263
"CC[C@H](NC(=O)N(C)CCc1cccs1)c1cccs1
",4.1448,0.8213427669660001,2.847520890602293
"C[C@H]1CCCC[C@@H]1NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O
",3.2097,0.84707706028,3.252556995998578
"CCCNC(=O)C1CCN(C(=O)Nc2cccc(OCCC)c2)CC1
",3.2455,0.7825493946459999,1.9171756132080624
"O=c1ccnc2n1[C@@H](CS(=O)(=O)c1ccc(Br)cc1)CS2
",2.1265,0.758017641706,3.136653601390641
"CC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)[C@H]1C2
",2.4155,0.58872634111,4.035198452414701
"C[NH+](Cc1ccccc1)Cc1nc(C(C)(C)C)no1
",1.582,0.915574950729,3.747983073950408
"COc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccccn3)CC2)cc1
",1.6733,0.865844631234,1.9985793855135563
"Cc1cc(NC(=O)COc2cccc(NC(=O)c3ccco3)c2)no1
",2.84582,0.7087133193520001,2.076074313099719
"Clc1cccc(O[C@H]2CC[NH2+]C2)c1Cl
",1.7079,0.832692118687,4.008153656611497
"C[C@@H](c1ccccc1)N(C)C(=O)NCc1cc[nH+]c(N2CCCC2)c1
",3.0035,0.900761087608,3.488161999403694
"CCCOc1ccc(CN2C(=O)N[C@@H](C(C)C)C2=O)cc1
",2.5518,0.817505382914,2.5388116780889303
"C=CCSc1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1C
",4.0211,0.477461671659,2.1209087790208367
"O=C(C[C@@H]1C[NH2+]CCO1)Nc1cc(F)cc(F)c1F
",0.3947,0.8014053915989999,3.8749052800461983
"Cc1noc(C)c1[C@H](C)C(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2
",5.26644,0.556963167139,3.1454481034106485
"Cc1ccc(NC(=O)CCNC(=O)N2C[C@@H]3CC=CC[C@H]3C2)nc1
",2.32622,0.8342430798620001,3.251044842297511
"Cc1nc(SCC(=O)NCC2CCCCC2)n(C[C@@H]2CCCO2)c1C
",3.46754,0.735634447052,2.8263793070960013
"COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C
",4.5651,0.600635634123,4.477863338554326
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@H]1C[C@@](C)(OC)C1(C)C
",0.5766,0.7875995744650001,4.991756015991166
"O=C(Nc1nnc(-c2ccc(F)cc2Cl)s1)c1ccco1
",3.8429,0.7697415578769999,2.1743628512013995
"COc1nc(NCc2ccc(Br)cc2)ccc1N
",3.047,0.900809353478,2.0486416703358064
"COc1c(Cl)cccc1NC(=O)N(CC[NH+](C)C)Cc1cccs1
",2.5887,0.7866563865459999,3.1205680508327287
"C[C@H](CO)NC(=O)NCC12CC3CC(CC(C3)C1)C2
",1.8828,0.731936687228,4.109746379421953
"CC(C)Cc1ccc([C@@H](C)NS(C)(=O)=O)cc1
",2.4953,0.877411778338,2.3631358066060706
"OCc1ccc(-c2nccn2C2CC[NH+](C[C@@H]3CCCO3)CC2)o1
",1.0342,0.8703143290080001,4.2921161565995165
"CC(C)(C)c1cc(C(=O)N(CCO)[C@@H]2CCCc3ccccc32)nc2ncnn12
",2.9339,0.73019428927,3.3224199624218236
"CC[C@@H](Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)OC
",1.3309,0.3686384795800001,3.1633186377469844
"C[S@](=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1
",2.422,0.921924203514,2.4607712024336674
"CC[C@H]1C(=O)NCCN1Cc1cc(F)cc(C(F)(F)F)c1
",2.5549,0.8687908743639999,2.865153169084321
"O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccccc2)C1
",4.5559,0.729240058099,2.6584335554710847
"CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC
",2.5737,0.896615974703,2.999297944998405
"CC[NH2+]C1CCC([NH+](C)Cc2cccnc2)CC1
",-0.0092,0.7780320162630001,5.0620454199881975
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)/C=C/c1c(Cl)nc2ccccn12
",2.4397,0.708287731928,3.085487774016121
"CC(=O)c1ccccc1NC(=O)CSc1ccc(Cl)nn1
",3.0634,0.6686238349970001,2.085426149767242
"CS(=O)(=O)Cc1ccc(C(=O)N(CC(F)(F)F)c2ccccn2)cc1
",2.8353,0.803855723248,2.3481901502037914
"CO[C@H]1CCCC[C@@H]1NC(=O)N(CC[NH+](C)C)Cc1ccccn1
",0.6953,0.7844917283059999,3.9317543150498224
"O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nnc(-c2cccs2)o1
",1.7926,0.661189247196,2.466196258694429
"C[NH+](C)[C@H](CN1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1
",1.4095,0.57778125836,4.150634706640812
"COC[C@@H](O)CC[NH2+][C@H]1CC[C@H](C)c2ccccc21
",1.5858,0.826656022481,4.365421752029901
"Cc1ncc(C[NH+]2CCN(CCO)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc12
",1.82252,0.554656454673,3.5615205285647846
"CCC[NH2+][C@H](C)c1ccc(N2CCC(C)CC2)c(F)c1
",3.0964,0.866749684708,3.5441688663107955
"COc1ccc([C@@H](NC(=O)Nc2cnc3c(cnn3C(C)C)c2)C2CC2)cc1
",4.2936,0.64172144733,2.8589115892918557
"CCN(C)S(=O)(=O)c1c(C)nn(Cc2cc(F)cc3cccnc23)c1C
",2.87594,0.681313989852,2.5639735848049376
"CO[C@H]1CCC[C@H](OC(=O)c2csc(Cc3ccccc3)n2)C1
",3.8483,0.7562917849519999,3.0101694322068
"C=C(C)Cn1c(SCc2ccc3ccccc3c2)nc2c1c(=O)[nH]c(=O)n2C
",3.4449,0.408302095223,2.514237534925565
"C[C@H]1CCCN(C(=O)Nc2ccccc2-n2ccnn2)[C@H]1CO
",1.892,0.911447720658,3.312777594194067
"Cn1ncnc1NC(=O)NCc1cc[nH+]c(N2CCCC2)c1
",0.5511,0.879744040985,3.5585678283406037
"C[C@@H]1CN(C(=O)c2cc3c(s2)CCC3)c2cc(F)ccc2C(=O)N1
",3.1546,0.8519100184739999,3.134714607941051
"C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2cc(Cl)ccc2o1
",5.41492,0.28412820708000003,3.0889698638385443
"Cc1ccsc1CNc1nc(Cl)nc(N(C)C)n1
",2.57302,0.932416773942,2.5907409644534525
"CC[NH+](C)[C@H](C)c1nc(-c2ccc(F)c(C)c2)no1
",1.77972,0.92172871483,3.9723029293493752
"C#CCN(Cc1c(C(=O)N2CCCC2)nc2ccccn12)C1CCCCC1
",3.3382,0.750281995192,2.7112562442138732
"Cc1occc1-c1nnnn1C[C@@H](CC(C)C)C(=O)[O-]
",0.65372,0.782697766639,3.5698868383387694
"O=c1[nH]c(CSc2nnnn2-c2ccc(O)cc2)nc2ccccc12
",1.8967,0.543094989189,2.344448285702459
"NC(=O)NCc1cn(C2CCN(c3ncccc3F)CC2)nn1
",0.8220000000000001,0.8824460840539999,2.583036975771037
"C/C(=C\c1ccc(Br)cc1)C[NH2+]C(C)C
",2.8242,0.859392470636,3.276739873025305
"CC[C@H](CC(=O)N[C@H](C#N)c1ccc(F)cc1F)C(C)C
",3.71798,0.8444971819310001,3.279954094000054
"CC(=O)Nc1ccc(NC(=O)c2cc(C#N)cs2)c(Cl)c1
",3.48388,0.888136222248,2.224340702660287
"Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3F)nc2N)cc1C
",3.37834,0.431984766559,2.34758543218212
"Fc1ccccc1/C=N/Nc1nc(SCc2cccc(Br)c2)n[nH]1
",4.4446,0.34531161244,2.469615661132876
"COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3N2)cc1
",4.1142,0.6780084920300001,3.8958180682527863
"Cc1ccc(NC(=O)N(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)cc1
",2.86732,0.8837002474079999,2.4570629755010938
"CC[C@@H](C)C[NH+](CC)Cc1nc2cc([N+](=O)[O-])ccc2o1
",2.1869,0.628748048927,4.241449177364965
"Cc1csc([C@H](C)NC(=O)Nc2ccc(N3CCCC3)[nH+]c2)n1
",2.74852,0.8993524444650001,3.756787599137948
"CC[C@@H](C)[C@H]1CN([C@@H](C)c2c(C)noc2C)CCC[NH2+]1
",2.0362400000000003,0.922131211082,4.705368370796588
"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1c1cccc(Cl)c1C
",2.6844200000000003,0.877192911541,4.611732463545944
"COC(=O)c1cncc(C(=O)NCc2cccc(-c3ccccn3)c2)c1
",2.8602,0.712546124521,2.015996874079045
"C[C@@H](OC(=O)[C@@H]1COc2ccccc21)[C@H]1CCOC1
",2.1308,0.785672672828,3.5824089315170813
"CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1
",3.8492,0.7312855146799999,2.7548844173727645
"COc1ccc([C@@H](C)NC[C@@H](O)c2ccccc2Cl)c(OC)c1
",3.7414,0.785606799929,2.7276271352779813
"C[NH+](C)CC(=O)N1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1
",-0.7781,0.829111718115,2.9140209065063125
"C[C@@H]1CCC[C@H](N(C)C(=O)Cn2cnc3c(oc4ccccc43)c2=O)C1
",3.1798,0.714667989094,3.1919751352917167
"CCc1nc2c(s1)[C@H]([NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1)CCC2
",0.9278,0.876771307807,4.418051546103809
"CC(C)n1ncc2cc(CN[C@@H](CC(F)(F)F)c3ccc(F)cc3)cnc21
",4.9346,0.590236411438,3.0231361096804577
"COCCn1cnc2c1c(=O)n(CC(=O)N1CCCCCC1)c(=O)n2Cc1ccccc1
",1.457,0.561440239784,2.388876959787241
"COCc1cccc(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)c1
",4.4448,0.7842490370559999,2.1297213460667543
"C[NH2+][C@@H]([C@@H](C)c1ccncc1)C1(CC(C)C)CCCC1
",3.3534,0.8315297958869999,4.175875170058223
"CN(C)c1cc(CNC(=O)c2ccc(F)cc2F)c2ccccc2[nH+]1
",2.9281,0.785397044698,3.0517189284843336
"C[NH2+][C@@H](c1ccc2c(c1)OCCO2)[C@H](C)OC
",0.727,0.8550508401270001,3.941100819144704
"COc1ccc(NC(=O)N[C@@H](C)c2ccc(OC)cc2OC)c(C)c1
",3.90352,0.806198675588,2.3215656783334584
"CC(C)Oc1ccccc1[C@H](C)[NH2+][C@H]1CS[C@H](C)C1
",2.9922,0.8878886770309999,4.398062342257285
"O=C(NCCCOC1CCCCC1)N1CCO[C@@H](c2ccccc2)C1
",3.5089,0.783894467096,2.6812254089671037
"CC[C@@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)c1cccs1
",1.8761,0.911397352069,2.747992632393633
"O=C(/C=C/c1cccc2ccccc12)Nc1ccccc1-n1cncn1
",4.0724,0.5486740072909999,2.145360158794329
"COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc1[N+](=O)[O-]
",4.0241,0.3701465879300001,2.131186221084913
"Cc1cccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1C
",4.6443400000000015,0.413765878288,2.8726382351959128
"C[C@@H]1CN(CC(=O)N2CCC[C@@H]2c2cccs2)CC[C@@H]1[NH3+]
",1.3639,0.926496657466,3.874922069963194
"O=C(CCN1C(=O)CSc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",3.0221,0.6746185524259999,2.484619088217782
"CCN(Cc1ccc(Br)s1)C(=O)CCCCO
",3.0217,0.776196723154,2.273724846979672
"O=C(CCn1ccccc1=O)NO[C@@H]1CCCCO1
",0.8128,0.813696316794,2.9494420843739477
"Cc1cncc(NC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1
",0.50922,0.867318953434,2.7782148046752635
"CCOC(=O)C1=C(C[NH+]2CCOCC2)NC(=O)N[C@@H]1c1ccccc1OC
",-0.2186,0.617478188987,3.8737439178722655
"Cc1cccc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)c1
",3.5452,0.72598266217,3.729002153133424
"CCC[NH+](C(C)C)[C@H](C)[C@H]([NH3+])c1ccc(C)cc1
",1.36982,0.7725095661920001,4.752140798599863
"[NH3+]CC/C=C/C[C@@H]1Cc2ccccc21
",1.9046,0.703246699866,3.695354013084291
"CC(C)CNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21
",2.0985,0.775083909382,2.17849343397884
"CCS(=O)(=O)c1ccc2oc([C@H]3CC[NH+](CC4CCCCC4)C3)nc2c1
",2.5739,0.8677792940200001,4.204001072921654
"Cc1cccc2sc([C@]3(C)COC[C@H]3[NH3+])nc12
",1.50312,0.8404677661229999,4.207757549913935
"C[C@H](CC(=O)N(Cc1ccco1)c1ccccn1)c1ccccc1
",4.4016,0.64715773867,2.6343473034808054
"O=C1CCCN1C[C@@H]1CCCC[NH+]1C1CCC(c2ccc(O)cc2)CC1
",2.4782,0.868810061997,4.222064182233397
"O=C([C@H]1C=NN=C1c1ccc([N+](=O)[O-])cc1)N1CCOCC1
",0.8583,0.620065559377,3.2623033511830397
"C[C@H]1CC(C(=O)O[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)C[C@H](C)O1
",2.6908,0.731427838096,4.896584798140875
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)/C=C/c1cccc2cccnc12
",3.1777,0.870438778519,3.6635914541899393
"CC(=O)N1CC(C)(C)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21
",3.7849,0.856713031112,2.316657571018272
"Cc1ccc(C[C@@H]([NH2+][C@H](C)Cc2cc(C)[nH]n2)C2CC2)cc1
",2.54224,0.8090237601360001,3.9759996850616233
"CCOc1ccc(NCc2[nH+]ccn2CC)cc1C
",2.64132,0.8640968651629999,3.241777148652721
"O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)CCO2
",3.3849,0.617073619566,3.8850005647203267
"Cc1c(-c2cn3ccccc3n2)sc2ccccc12
",4.52442,0.472059569107,2.288790976491549
"Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2
",3.83022,0.731877260824,2.4326013129197217
"Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4[nH]c(=O)[nH]c4c3)o2)cc1Cl
",4.604419999999998,0.255572424259,2.5901815008051936
"COc1ccc(-n2c(C)cc(C[NH2+]CCC(=O)N3CCCC3)c2C)cc1
",2.17864,0.775749353845,2.9264980965322684
"CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2oc(=O)n(C)c2c1
",3.0094,0.824929534165,3.0418342376037093
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NN1CCOCC1
",0.3974,0.838981132033,2.8300551659277997
"O=C(Nc1ccncc1)c1cc2ccccc2n1Cc1ccccc1F
",4.476,0.567116158718,2.02557017772277
"CCN(CC(C)(C)O)C(=O)c1cccc(OCc2c(C)noc2C)c1
",3.10344,0.823005035253,2.4292206931902167
"O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccs1)c1ccc(F)cc1
",2.9289,0.641792535448,3.2780859907364484
"CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
",2.7039,0.48395576632,2.520721581933984
"CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccccn2)cc1Cl
",3.4538,0.6934181780249999,2.217245466945874
"CCOc1ccc(C(=O)NNS(=O)(=O)/C=C/c2ccccc2)cc1
",2.3204,0.7547506052580001,2.0906058809130954
"N#Cc1ccccc1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
",2.55548,0.8223795428849999,2.048323963576701
"CS[C@@H]1CC[C@@H](NC(=O)c2ccc(Br)cc2F)C1
",3.6021,0.893221490769,3.0796476248345237
"CCOc1ccc(NC(=O)NCc2ccc([S@](C)=O)cc2)cc1C
",3.45282,0.823778763611,2.5172127979862995
"CC(C)(C)CN(CCCO)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1
",3.10628,0.772262605573,3.0660348913062982
"Cc1cc(C)cc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
",2.00544,0.831281227949,2.592050256180281
"CC1(C)CCSC[C@]1(C[NH3+])N1CCc2ccccc2C1
",2.1885,0.908088600068,4.023999433112415
"CC(C)Cn1ccnc(NCc2cc[nH+]c(N3CCCCCC3)c2)c1=O
",2.7059,0.860332293584,3.2990368740790452
"CC(C)N1CCn2c(nc3cc(NC(=O)c4ccccc4)ccc32)C1
",3.5126,0.7790687972920001,2.1433320054074105
"CC(C)N(C)C(=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1
",3.4187,0.8447632915800001,2.9622481647786234
"Cc1cccc(NC(=O)[C@H]2CCCN(Cc3cnc(N(C)C)s3)C2)n1
",2.76322,0.884424887203,2.9044908184719507
"O=C1COc2ncc(C(=O)NCCCC(=O)NC3CCCC3)cc2N1
",0.9813,0.6749097829340001,2.487930082330489
"CC(=O)Nc1ccccc1C[NH+]1CCCC[C@@H]1c1ccc(C)cc1
",3.26352,0.874848045212,3.8047966817623937
"COC(=O)CCNC(=O)[C@H]1C[C@H]1c1ccccc1Br
",2.2319,0.8466145037,2.8159210436733666
"Cc1cc(C)cc(CSc2cc(C(=O)[O-])cc(Cl)n2)c1
",3.0076400000000003,0.636663441273,2.7964872639229075
"CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1C[C@H](C)O[C@@H](C)C1
",2.8637,0.906003277121,3.3922204575370394
"C[C@@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc(N(C)C)cc1
",1.836,0.916836367618,3.918714407514901
"CCN(C(=O)c1ccc(SC)nc1)[C@H](C)c1ccc(C#N)cc1
",3.89848,0.756704335182,2.8330127958162703
"CCN(CC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)C(=O)CSc1nncn1C
",-3.10548,0.531490370338,4.3935647079627405
"Cc1nc(C(C)C)sc1[C@@H](C)[NH+](C)Cc1c(C)nn(C)c1Oc1cccnc1
",3.5800400000000003,0.642382923152,4.254605405842933
"Cc1ocnc1CNC(=O)C(=O)Nc1cccc(Oc2ccncc2)c1
",2.42522,0.6831387273749999,2.526890412540583
"C[C@@H](C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)c1cccc(F)c1
",2.9231,0.93409947249,2.644281225081592
"Cc1cc(C)c(OCC(=O)N/N=C/c2ccc3ccccc3n2)c(C)c1
",3.68916,0.549898657729,2.2250594270935977
"CCO[C@@H]1C[C@H](NC(=O)c2ccc(-n3cncn3)cc2)C12CCC2
",2.3448,0.91650715356,3.717396742648308
"O=C(NC[C@@]1(O)CCSC1)c1cc2ccccc2[nH]1
",1.7657,0.806081998263,3.1329388675907293
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCCCC3)c2)C1
",2.9793,0.820198299732,2.7521136328214486
"O=C(c1cnc(-c2cnccn2)s1)N1CCC[C@@H]1Cn1cccn1
",2.1014,0.729725537234,3.1691228738259527
"CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)ccc1OC(=O)c1ccc(F)cc1
",3.5048,0.374331909078,4.317562306333033
"O=C(c1cccc(O)c1)N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1
",2.7716,0.6448393451810001,2.2248700177820755
"CC(=O)c1c(C)[nH]c(C(=O)N2C[C@@H](C)Oc3ccc(C)cc32)c1C
",3.57026,0.83735064671,2.936525460708193
"Cc1cc(Br)cnc1NC1CCC(Cl)CC1
",4.11442,0.800120136251,2.543117706117563
"O=C(NCc1cccc(Cn2cncn2)c1)Nc1nc(C2CC2)cs1
",2.982,0.7054824076,2.413574734596033
"Cc1ccc(Cl)cc1NC(=O)CC(=O)N[C@@H](C)Cc1ccccn1
",3.11942,0.779780777933,2.5045570000528894
"COc1ccc2nc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)sc2c1
",2.7172,0.637626621846,2.2226819965390963
"C[C@H](C[NH+]1CCCCC1)NC(=O)Nc1ccccn1
",0.6604,0.760684194814,3.9946555109473714
"O[C@@H](c1nc[nH]n1)[C@@H]1CCc2cccnc21
",0.9631,0.7951257749349999,4.150320294485541
"C[C@H]1OCC[C@@H]1C(=O)N1CCN(CCCCC[NH3+])CC1
",-0.0322,0.717260294694,3.7446375326955854
"O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C/C=C/c2ccccc2)CC1
",3.1236,0.7199522318100001,2.282110779651786
"CC(C)[C@H]([NH2+]C1CCN(C(N)=O)CC1)c1ccc(C(C)(C)C)cc1
",2.7877,0.86950356764,3.696917886743696
"Cc1ccc2c(c1C)OC[C@@H]2[NH2+]Cc1cccc(C#N)c1
",2.37222,0.938089868768,3.7901905375053744
"O=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@H](c2ccc(F)cc2)N1CCCO
",3.5024,0.596280719305,2.9485452796521283
"CC(C)CO/N=C(/N)c1cccc(NC(=O)OC(C)(C)C)c1
",3.3265,0.48718402569,2.304659732675676
"O=C(NCc1nccn1Cc1ccccc1)c1ccc(N2CCCC2)nc1
",2.8566,0.7278767430230001,2.103414231068792
"C[C@H]1CC([NH+]2CCC[C@@H]2c2ccco2)C[C@H](C)O1
",1.9554,0.8731643492450001,5.13277478110806
"COCCCNC(=O)Nc1cc(C)c2nc(NC(C)=O)sc2c1
",2.72112,0.7038619802339999,2.2355638114353718
"CCc1nn(C)cc1NC(=O)C(=O)NCCc1ccc(C)c(OC)c1
",1.59692,0.786501396153,2.410346219454235
"CC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc(Cl)cc1Cl)C2=O
",4.8433199999999985,0.416175267371,2.454676859934075
"CC1(C)C(C(=O)NCC2(S(C)(=O)=O)CCOCC2)C1(C)C
",1.3786,0.859092799913,3.225715415303964
"Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2)sc1C
",5.37864,0.384450151577,2.876501200695744
"COc1ccc2[nH]cc(CC(=O)NC[C@](C)(O)c3ccsc3)c2c1
",2.8044,0.639519864837,2.9947971871265704
"O=C([O-])c1ccccc1/C=C1/SC(=S)N(C2CCCCC2)C1=O
",2.584,0.620258869808,2.7102290037430645
"COc1cc(C)ccc1NCc1ccc(C2CC2)cc1
",4.4931199999999984,0.8237460612720001,1.7277044593590496
"CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)Nc3ccc(C#N)cc3)C2)CC1
",1.65688,0.754821962718,2.53417238492108
"CC1CC[NH+]([C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
",2.6352,0.880076768187,3.931294111066041
"Cc1ccc(Cc2cnc(N)s2)cc1F
",2.76362,0.8434117301240001,2.2518704814412795
"Cc1cc(C(=O)NCCCOCC(F)(F)F)c(C)s1
",3.06374,0.809512633555,2.3392860475969144
"CCC[NH2+][C@@H](C)c1ccc(Sc2nnnn2C)cc1
",1.3957,0.8765000153579999,3.8282032964951584
"COc1ccc(CNC(=O)N(C)[C@@H](C)c2ccc([S@](C)=O)cc2)cc1
",3.3352,0.843812796179,2.9292472209724303
"Cn1cc(CN2CC[C@@H]3[C@H](CCC[NH+]3C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
",1.4943,0.660444065424,4.2515103254549595
"CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
",1.9739,0.809405625931,3.0276854949845635
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1
",-0.1081,0.6895979945530001,3.9328912483370586
"COc1ccccc1S(=O)(=O)NC[C@H]1C[NH+]2CCN1CC2
",-1.4438,0.739532611563,4.659949967117214
"OCCN1CC[NH+](Cn2nc(-c3ccc(F)cc3)n(-c3ccccc3)c2=S)CC1
",1.35969,0.604890454646,3.3069874489937527
"N#Cc1cccc(CN2C[C@@H]3OCC(=O)N(c4ccccc4)[C@@H]3C2)c1
",2.17448,0.866547253673,3.1427160714786826
"CCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3[C@H](N3CCOCC3)c3ccccc32)cc1
",4.837,0.527683381073,2.8642641925322163
"CC[NH2+][C@@]1(C(=O)OC)CCC[C@H](Sc2cccc(F)c2)C1
",2.3555,0.849657330147,4.231524940526408
"CC(=O)Nc1cc(NC(=O)c2cc(C(C)C)[nH]n2)c(F)cc1F
",3.022,0.799638941633,2.421348209698399
"C[C@@H]1C[C@@H]1C(=O)N1CSC[C@@H]1C(=O)N(C)C
",0.6321,0.72608142076,3.627374397406831
"C[C@H]([NH2+]C[C@H]1CC[C@H](C(=O)N(C)C)O1)c1ccc(Cl)c(Cl)c1
",2.2536,0.8910041118250001,4.306412575948551
"C[C@@H](CNC(=O)Cc1noc2ccccc12)Oc1ccccc1F
",3.0931,0.745689748457,2.6511452394578723
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
",-2.4074,0.6747755983589999,3.981811891669945
"C[C@H]([NH2+]CCn1cnnc1C1CC1)c1ccc(F)cc1Br
",2.3817,0.8664989686040001,3.932978764363263
"Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2S(C)(=O)=O)cc1
",3.28122,0.886735681946,2.294062624112973
"CC[C@H]1CCCCN1[C@@H](C[NH3+])c1ccc(Br)cc1
",2.9966,0.900841506031,3.5007036791331663
"COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N)nn32)ccc1O
",2.2326,0.7582557536,3.5018325603830203
"O=C(CN1CCOC[C@@H]1C1CC1)Nc1ccccc1
",1.7359,0.90307192694,2.4835089375207997
"Cc1cc(C[NH2+]Cc2ccccc2OC(F)F)ccc1Br
",3.62252,0.818111533389,3.0797677403800185
"Cc1cccc(NC(=O)[C@H]2CCc3[nH]c[nH+]c3C2)c1
",1.88082,0.851845876743,3.715605161297023
"CC[C@H]1CCc2ccccc2N1C(=O)c1ccc2c(c1)CCC(=O)N2C
",3.9672,0.795472526094,2.8262579242083827
"NC(=O)CCNC(=O)N[C@H]1CCCC[C@@H]1Cc1ccccc1
",1.9625,0.754452854139,2.765473665919476
"O=S(=O)(/N=C(\[O-])C1=Cc2ccccc2OC1)c1ccccc1Br
",2.3726,0.593067343118,2.984783323269692
"Cc1ccc(OC(=O)c2cccc(OCC(F)F)n2)c([N+](=O)[O-])c1
",3.16132,0.342769268794,2.49879993685715
"CC(C)C[C@H](O)CNC(=O)C[C@H](O)c1ccccc1
",1.6333,0.707585472443,2.8221588465091383
"COc1ccc(C[C@H](C)CN(C)c2ccc(C(=O)N(C)C)cn2)cc1
",3.107,0.766323580716,2.685601129838476
"CCn1ccnc1C[C@H](CSc1ccc(F)cc1)[NH2+]C
",1.9387,0.7965663962289999,3.653393765096221
"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)c2ccc3c(c2)CCCC3)C1
",2.6879,0.799455512497,3.130258742133585
"Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCNC(=O)C2(C)C)s1
",2.5371200000000003,0.912247810645,2.6581100990528963
"CN(C)c1ccc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)cc1
",4.69798,0.6697251733899999,2.169614093319499
"CSCc1cc(F)ccc1CNC(=O)N[C@H](C)c1ncc(C)s1
",4.01402,0.795403430352,3.0559315458162697
"COCC(=O)[C@H](C#N)c1ccccc1OC
",1.51788,0.7600253408140001,2.660741406407551
"CC(C)NC(=O)c1ccc(N[C@@H]2CCC[C@H]([NH3+])C2)cc1
",1.7898,0.790119267127,3.3187611590692114
"Fc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CC[NH+](C3CCCC3)CC2)cc1
",2.7464,0.617377357777,3.7419836349192237
"Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)/C=C/c2ccccc2Cl)CC3)no1
",3.94332,0.6139778149,2.606115894644489
"CCN(Cc1cnn(C)c1)C(=O)c1cc(C)ccc1NC(=O)N(C)C
",2.48432,0.905734402044,2.345909607217367
"Nc1ccc(SCC(=O)Nc2cccnc2Cl)cc1
",3.048,0.510481015484,1.967756635832208
"C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](C2CC2)CC1
",0.7842,0.746843539815,3.64908421015622
"CNC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
",1.3421,0.8842942423129999,2.741898394065293
"COc1ccc(C)cc1[C@H](C)[NH2+][C@@H](c1ccco1)c1ccccc1OC
",4.01922,0.673619228524,3.5674772142937963
"CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2Cl)O[C@H]1c1cccc(F)c1
",3.6264,0.599417971831,2.9991021331829586
"CCC(=O)NCc1cc[nH+]c(N(C)C)c1
",0.5929,0.8018558055580001,3.587704225745755
"Cc1cccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1C
",4.5403400000000005,0.832318004684,1.7978742241083625
"Cc1cc(NC(=O)Cn2ncc3cc(-c4c(C)cccc4C)ccc32)n(C)n1
",4.00076,0.5672047120279999,2.423918547583792
"CC(C)c1ccc(NC[C@H](C)C(N)=O)cc1
",2.3433,0.800765001472,2.3893027090583883
"CC(=O)Nc1ccc(SCC(=O)NCCc2nc3ccccc3[nH]2)cc1
",2.9723,0.554230607063,2.070403027925199
"COCCn1/c(=N\C(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)sc2ccccc21
",3.005,0.686511731525,3.3245666340534115
"COc1cc(OC)c(C(=O)c2ccccc2)c(OC)c1
",2.9434,0.7777713693359999,1.738183377809019
"Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1
",4.57676,0.623203994448,2.0122672133835757
"O=C(N/N=C/c1cccs1)[C@H]1C[C@@H]1c1ccccc1
",3.0019,0.666177093414,2.9130643621473467
"COc1ccc2cc(C(=O)N(C[C@@H]3CCCCO3)C(C)C)[nH]c2c1
",3.5962,0.8884067957969999,2.8034535219681995
"COCCC(=O)N1CCC[C@@H]1c1nc(C)cc(Nc2ncc(C)s2)n1
",2.9935400000000003,0.8431563922579999,3.194567741548872
"CCNC(=O)[C@@H]1C[C@@H](c2cccc(OCC)c2)CCN1
",2.057,0.8691401391310001,2.929638342412185
"CCCCNC(=O)N1CCCC[C@H]1c1nc(CCC)no1
",3.0588,0.808946259779,2.7825343836592205
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)c1cc(Cl)ccn1
",3.3857,0.806075857439,3.0137620863729846
"Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(-c4noc(C5CC5)n4)cc3)CC2)cc1
",4.28442,0.559303498649,2.270632934371628
"C[C@H]1CN(C(=O)CC2(O)CCCC2)C[C@H](C)S1
",2.0340000000000003,0.8266217086669999,3.661686846149614
"Cc1ccc(S(=O)(=O)N(c2ccccc2)c2ccc(O)cc2)cc1
",4.22762,0.742817702574,1.9897101795556316
"CSC[C@@H](C)N(C)C(=O)N[C@@H](C)c1ccccc1Cl
",3.7939,0.8698887912919999,3.1165109523218764
"CC1(C)Cc2c(sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)[O-])c2C#N)CO1
",2.30838,0.849642609976,4.136879287439531
"COc1ccc(Cl)cc1C[C@H](O)c1ccccc1C1CC1
",4.5021,0.84234833637,2.511544344545792
"COc1cc(F)ccc1-n1c(=S)[nH]c2cc(Br)cnc21
",3.99329,0.68302649143,2.490234751435393
"O[C@@H]1[NH+]=C([S-])N(c2ccccc2)[C@H]1O
",-1.8731,0.504705763813,4.4775455182625565
"Cc1nnc(-c2cccc(NC(=O)C3CC[NH+](Cc4cnc(N(C)C)s4)CC3)c2)s1
",2.46962,0.611783129912,3.5638319933821974
"C[C@@H]([NH2+]C[C@H](O)CS(=O)(=O)c1cccs1)c1ccc(F)cc1
",1.3464,0.805084160269,3.9411263050835914
"O=C(CCSc1ccccn1)N[C@H]1CCc2ccc(F)cc21
",3.5066,0.8389991587919999,2.7039966204138075
"Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cc4ccccc4)CC3)n2)cc1
",3.72834,0.685792608063,2.0918490990511884
"CCc1ccsc1CNS(=O)(=O)N1C[C@@H](C)OC[C@@H]1C
",1.7541,0.906436354274,3.749668301926355
"Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1
",2.23762,0.7055207559379999,2.4941846434549024
"CC(=O)Nc1cc(NCc2cnc(C)n2-c2ccccc2)ccc1C
",4.05964,0.7124916798700001,2.225868787639264
"CC(C)c1cc([C@H]2CCC[NH+]2Cc2ccc(Br)cc2)on1
",3.4805,0.895108525432,4.414616896197857
"CC(C)OCCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1
",3.8419,0.8496684840440001,2.218501415194325
"Cc1cc(Br)cnc1N[C@@H](C)CCc1ccccc1
",4.5857199999999985,0.833506557517,2.442990475982338
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)CCc1ccsc1
",2.9188,0.666095103796,2.980129973120933
"Cc1ccc(NC(=O)NNc2ccccc2F)cc1NC(=O)C(C)(C)C
",4.26732,0.591152388062,2.144784202356401
"CCC[C@H]1CC[C@@H](C#N)[C@H](N2CCN(CC)C(=O)C2=O)C1
",1.78568,0.7470349496619999,3.7260725739419733
"COc1ccccc1/C=C/CN1CCO[C@@H](c2cccs2)C1
",3.8434,0.8101718140340001,2.9374202742599635
"COc1ccc(NC(=O)NC(=O)COc2cc(C)ccc2F)cc1
",2.8698200000000003,0.875820531242,1.8063097270669424
"CC[C@H](Cc1ccc(C)cc1)[NH2+][C@@H]1CCc2nc(COC)nn2C1
",1.63242,0.847090745293,4.212618086444667
"CC(C)(CO)NC(=O)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
",2.3735,0.890413163274,3.0193750314324994
"O=C([O-])c1cc(S[C@H]2CCOC2=O)cs1
",0.5192,0.73835921515,4.0043306952177815
"COCCNC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1
",2.45094,0.588162094988,2.93569218566234
"Cc1nc(Cl)nc(NCc2ccco2)c1[N+](=O)[O-]
",2.55172,0.519104876546,2.5569923490688367
"Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)sc2nc3n(c(=O)c12)CCC3
",3.88692,0.539042145596,2.928959341772193
"O=C(COc1ccc2ccccc2c1Br)NC[C@H]1CCCO1
",3.2763,0.871128375575,2.4617689761830377
"C#CC[NH+](CC(=O)NC1(C#N)CCCC1)[C@@H]1CCc2ccccc21
",1.14458,0.80921233803,4.414228119889484
"CCOC(=O)[C@H]1C(O)=Nc2nc3ccccc3n2[C@@H]1c1ccccc1OC
",3.4152,0.7016585495000001,3.2330181287125987
"C#CCN(C(=O)N[C@@H](C)c1cc(C)c(F)c(C)c1)[C@H]1CCS(=O)(=O)C1
",2.33544,0.8329966578970001,3.590078139956105
"C[C@@H](c1ccncc1)N(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
",2.10678,0.75284934463,2.7464344834599435
"Cc1c(CN[C@@H]2CCC(=O)N(C)C2=O)cnn1C
",-0.034480000000000004,0.7872411338140001,2.9780318407103312
"Cc1ccsc1[C@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1
",2.66622,0.7578012621789999,4.186241268905122
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1
",3.9075,0.6724168942990001,3.0045021596305075
"CCOC[C@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
",2.3264,0.7540990586220001,2.4806574495436955
"CC(C)(C)N(CC(N)=O)C(=O)[O-]
",-1.0845,0.605637792454,3.240028564060357
"COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
",3.6849,0.419054065106,2.1157643777596995
"Cc1cc(C)n(-c2ccc(-c3ccc(C)c(S(=O)(=O)NCC[NH+]4CCCCCC4)c3)nn2)n1
",1.99176,0.554862686304,3.4492526656927183
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCCc1nnc2n1CCCC2
",3.4375,0.712022865245,2.767009483459944
"CCCN(C(=O)N(CC)CC)[C@@]1(C[NH3+])CCC[C@H](C)C1
",2.351,0.8003086754819999,4.115460609618664
"NCC(=O)[C@@]1(O)C=CC=CC1
",-0.2386,0.594605556602,4.095524945678127
"Cc1cccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
",3.08752,0.763049270776,2.185348284021977
"Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccccc4)cc23)cc1Cl
",5.08892,0.448411633106,2.24875626261138
"Cc1occc1-c1nnc(SCc2cccc(OCC(F)(F)F)c2)n1C
",4.61692,0.555988033244,2.453234968915716
"COC(=O)c1cc(CNc2ccc(C(F)(F)F)cn2)ccc1OC
",3.5077,0.82512153654,2.0926439928012077
"CO[C@@]1(C)C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C
",2.18128,0.903727133732,3.6652896837999
"C[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
",1.5815,0.8651204240379999,3.0085519864187718
"CCOc1ccc(-c2c[nH]c(-c3ccc(O)cc3)[nH+]2)cc1
",3.2671,0.757998011221,3.0299437465355736
"O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)c1ccccc1
",4.8106,0.490167017006,2.3032505712189195
"Cc1cnc(CNC(=O)NNc2ccccc2Cl)s1
",2.93122,0.7533215239579999,2.399692533268107
"Cn1cnnc1CCC(=O)N1CCCC[C@@H]1CCc1ccc(O)cc1
",2.4672,0.874708050184,2.826300460942156
"CCCCNC(=O)Nc1cccc(CC[NH+]2CCCC2)c1
",1.8294,0.663696361263,3.2716998625507063
"CCOC(=O)CCCNC(=O)[C@H]1CN(C)CCO1
",-0.2235,0.5442113086879999,2.7518935738343497
"CC[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)NCc1ccccc1
",3.7979,0.6019986970269999,2.777866714229173
"C[C@@H]([NH2+]CC1CCC1)c1cccc(C(F)(F)F)c1
",3.1299,0.842837965916,3.584411432547067
"Cc1ccccc1CNC(=O)N1CCC(CC(N)=O)CC1
",1.7920200000000002,0.8927225690039999,2.0029922514621568
"CCC[NH2+][C@@H](Cc1nccn1CC)[C@H]1COCCO1
",0.2029,0.787776873271,4.49682578572377
"COc1ccc([C@H](C)NC(=O)N[C@H]2c3ccccc3C[C@@H]2O)cc1OC
",2.7223,0.7658277189820001,3.0436364742950017
"CC(C)N(C[C@@H](C)O)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.1099,0.838872347687,3.7259639162429363
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)C1
",3.807,0.594063049892,2.9268156506967564
"CN(C[C@@H](O)C1CC1)C(=O)c1c(O)cc(F)cc1F
",1.5133,0.8806904512739999,3.1205815529054144
"CC[NH2+]CCS(=O)(=O)N[C@@H]1CCCC1(C)C
",0.0678,0.672290990314,4.422446179541393
"Nc1cc(C(=O)N2CCN=C2O)ccc1Cl
",1.2919999999999998,0.733432335942,2.667106866956724
"Cc1n[nH]c(C)c1NC(=O)CS(=O)(=O)[C@H](C)C(C)C
",1.42434,0.865275329293,3.282561433596153
"COCCN(Cc1ccoc1)C(=O)CC(C)(C)C
",2.6908,0.779140288257,2.4675023961645994
"N#CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3S2)cc1
",3.24448,0.926338734692,2.6462213800291927
"C[NH2+][C@@H](Cc1ccc(F)c(F)c1)c1ccccc1F
",2.5809,0.8735383643410001,3.262612682078129
"CCOc1ccc(-c2noc(CS(=O)(=O)c3ccc(Br)cc3)n2)cc1
",3.8717,0.579546365883,2.0883530779967945
"CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
",2.9398,0.727762467392,2.740028248740309
"CC(C)[C@@H](NCC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccccc1
",1.5242,0.797880645645,2.992261750662598
"C[C@@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1
",3.6149,0.619454273641,2.4740753878258466
"C[C@H](O)CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1
",0.5111,0.729568353397,3.825777460582296
"CN1CCC[NH+](C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",1.6521,0.760160487572,3.9968494742745033
"NC(=O)[C@@H]([NH2+]Cc1ccc(NC(=O)c2ccncc2)cc1)c1ccc(F)cc1
",1.763,0.587238751692,3.2013013848127896
"Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1n[nH]c(=O)c2ccccc12
",3.80994,0.703704573706,2.338011141066259
"Cc1nc2n(n1)[C@H](C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2
",1.32514,0.651319520897,3.296562448335949
"C[C@H]1CN(C(=O)/C=C/c2ccc3ccc(Cl)cc3n2)[C@H](C)CO1
",3.5372,0.772383199784,3.2654806818756152
"Cc1c(C(=O)Nc2ccc(Br)cc2)sc2nc3n(c(=O)c12)CCCCC3
",4.507619999999998,0.620110827245,2.2947430029771727
"O=C(NCCOCC(F)(F)F)N(C1CC1)[C@H]1CCCc2ccccc21
",3.8169,0.763374289105,3.0159819994036936
"COc1cc(Cl)ccc1C(=O)NNC(=O)CC(C)(C)C
",2.5458,0.841213443626,2.0346438070024675
"CC(C)NC(=O)C[C@H](C)NC(=O)N1CC[NH+](CC2CC2)CC1
",-0.3903,0.64856203759,4.106702581952271
"CO[C@H](C)C(=O)N(C)[C@H](C)c1ccc(C)cc1
",2.5493200000000003,0.800804028495,2.7843760114523963
"O=C(c1ccc([N+](=O)[O-])cc1F)N1CCN(c2cc[nH+]cc2)CC1
",1.5104,0.636595873281,3.0060809940352677
"CNS(=O)(=O)c1ccc(N(C)Cc2ccc(Br)cc2)c([N+](=O)[O-])c1
",2.9018,0.574995599724,2.214294105765166
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
",2.5249,0.599932509063,2.0242439282503746
"Cc1nc2ccc(N(C)C(=O)c3cccc(F)c3)cc2s1
",4.02042,0.6902925173960001,2.113482212348728
"CCC(=O)N1CC[C@](Cc2ccccc2-c2cccc(C)c2)(C(=O)NC(C)C)C1
",4.3578199999999985,0.760702705442,2.879600471073063
"C[C@@H](CN[C@@H](c1ccccc1)C1CC1)c1nc(-c2ccccc2)no1
",4.581,0.657035495276,2.948253479276365
"O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])o1)n1nnnc1N2
",1.1963,0.654531714769,3.716734120413808
"CNC(=O)[C@@]1(CCCc2ccncc2)CCCC[NH2+]1
",0.6364,0.832733449361,3.985831734723596
"Cc1cc([C@@](C)(O)CNC(=O)NCC(C)C)c(C)o1
",2.05914,0.768335457254,3.1717652452131078
"COC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cccs2)c1
",3.84,0.665731938745,2.058177388359155
"C[C@@H]1COCCN1CC(=O)NNC(=O)c1ccccc1Cl
",0.8217,0.8239841617839999,2.5595318282485295
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)C1(C[NH3+])CCCC1
",-0.9333,0.699785091401,5.6248268802350285
"C[C@H]1CC(C(=O)N2CCC[C@@H]2c2nncn2C)C[C@@H](C)O1
",1.6822,0.8386323518790001,3.8614260775441034
"CCC1CCC([NH+]2CCC[C@H]2c2nnc3n2CCCCC3)CC1
",2.6931,0.926086364612,4.488298840594725
"O=C(Nc1ccc(-n2cncn2)c(F)c1)c1cc(F)cc(F)c1
",2.9369,0.800269574321,2.1450204830330057
"C[C@@H]1CCCC[C@H]1OC[C@H](O)C[NH2+]CC1(C)COC1
",0.5425,0.7251051047529999,4.627636797990228
"CCNC(=O)NC1(C(=O)NC[C@H](C)C[NH+]2CCCCC2)CCCC1
",0.4394,0.5547630092170001,4.195959178076797
"O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
",3.9983,0.752409077826,1.712938374372435
"Cc1cc(F)ccc1Nc1cc(N)cc(S(N)(=O)=O)c1C
",2.41574,0.758313161282,2.2947411479046984
"CO[C@@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)N1CCOC(C)(C)C1
",3.2364,0.9006013693070001,3.2611142575307293
"Cc1cnc(Cl)nc1N1CCCC[C@H]1C(N)=O
",1.28262,0.8166838702670001,2.946989947358933
"C#CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2[O-])cc1OCC
",2.3145,0.282814632811,3.0218906965878123
"COc1ccccc1[C@@H](NS(=O)(=O)C[C@@H]1CCOC1)c1ccccn1
",2.1355,0.819425079139,3.2309268196346377
"CC(C)CNC(=O)[C@@H]1CCCN(C(=O)c2nc(N3CCCCC3)ncc2Cl)C1
",2.7447,0.8071463746549999,2.8240420664096746
"CCC[C@@H]1C[C@H]1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
",2.3895,0.651428322988,3.263681133485991
"Oc1c(Br)cc(Br)cc1/C=N/N1C(=S)[NH+]=N[C@H]1c1cccnc1
",2.4782,0.5498279228,4.151834086496741
"CC1(C)CO[C@@H]2CC[C@H](C(C)(C)C)C[C@@H]2[NH2+]1
",1.942,0.6748101886139999,4.855904527741612
"COc1ccc(CC(=O)NNC(=O)c2cc(Cl)cc(Cl)c2)cc1
",3.0057,0.822046463988,1.8494205422046013
"Cc1cc(C(=O)NNC(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)[nH]n1
",2.23612,0.722151125135,3.069596714070217
"Cn1ncc2c1CCC[C@H]2[NH2+][C@H]1CCc2ccccc2C1
",1.9184,0.902332890221,4.1215608912350765
"Cc1cc(C)cc(N/C([S-])=[NH+]\CCCO)c1
",0.08123999999999999,0.30946066084,3.6871372865371423
"Cc1c(Cl)cccc1NCCNc1ccccc1
",4.17242,0.757917146799,1.7111627632700213
"Cc1nc2c(s1)[C@@H](N(C)C(=O)N[C@H](CCCO)c1ccccc1)CCC2
",3.98412,0.7766116302,3.4921298130463954
"O=C(c1ccc(O)cc1)c1cc(Cl)cc(Cl)c1O
",3.6356,0.8056410691249999,1.9457115013451336
"C[C@@H]([NH2+]CCOc1ccc(Cl)cn1)c1ccc(N2CCC(O)CC2)cc1
",2.3995,0.728516634182,3.485191021921482
"c1ccc2[nH]c(CCNc3ccc(-c4nc(C5CC5)no4)cn3)nc2c1
",3.5399,0.541566110384,2.4629154035495753
"CC1(C)C(=O)NC(=O)N1CC(=O)N1CCC[C@H]1c1ccc(F)cc1
",1.8196,0.863901760035,2.8753897210632235
"COc1ccc(CNC(=O)c2cccc(C)c2C)cn1
",2.6370400000000003,0.925715179913,1.822041619567262
"Cc1ccc(C(=O)N[C@H]2CCc3cc(Cl)ccc32)cc1S(=O)(=O)N1CCOCC1
",3.08662,0.792004492457,2.6784775609208844
"CC(C)[NH+](Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)C1CCCC1
",2.6654,0.826352774946,3.713695152166423
"CC/C=C(/C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",3.8368,0.819142221456,2.411229307486524
"C[C@@H]([C@H](C)S(C)(=O)=O)[NH+](C)Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2
",1.8205,0.828638975241,4.386735353947596
"CCOC(=O)CSc1nc(C)cc(Oc2ccccc2)n1
",3.23252,0.456411415578,2.0803082358167853
"Cc1ccsc1CNC(=O)NC1(C(=O)[O-])CCCC1
",0.91842,0.873604480529,2.9680686822763316
"C[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C(N)=O)cc1
",2.132,0.932743982464,2.2805714251891747
"Cn1cnnc1-c1ccc(NC(=O)/C=C/c2cccc(C#N)c2)cc1
",3.00568,0.738015527109,2.298370466945874
"O=S(=O)(Nc1ccc(O)cc1)c1ccccc1C(F)(F)F
",3.2118,0.841350669923,1.9061464544402664
"CCNC(=O)C1CCN(c2ccc([N+](=O)[O-])s2)CC1
",2.0088,0.6805951208509999,2.4421186097073915
"COCCn1cc(NC(=O)N[C@@H]2CCC[C@H]2SC)cn1
",1.9351,0.846774921425,3.398913646055909
"C[C@H](NC(=O)NCCSc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
",3.896,0.516373207115,2.5115806373060963
"C[C@@H]1CN(c2ccc(Nc3ncnc4c3cnn4C)cn2)C[C@@H](C)O1
",2.1155,0.7855406978589999,3.247990281173097
"CCOc1ncccc1C(=O)NC1CCN(S(C)(=O)=O)CC1
",0.6341,0.8726218454970001,2.1644923357491788
"CC(C)(C)[C@@H](O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.6062,0.8529434399150001,2.936198091590024
"C[C@H]1CC(C(=O)Nc2nc(-c3ccc(-n4cccn4)cc3)cs2)C[C@@H](C)O1
",4.1379,0.708103139314,3.3667605060436028
"N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccncc1
",2.87468,0.733724451057,3.1210656407956647
"CCCCn1c(SCc2nc(-c3ccco3)no2)nc2sc(C)c(C)c2c1=O
",4.81024,0.30163258510200003,2.606077736970356
"CCC1C[NH+]([C@H](C(=O)[O-])C(C)C)C1
",-1.3144,0.6238965667040001,5.105924639110003
"CCCc1nc(Cn2ccc([C@H](C)[NH3+])c2)cs1
",2.2483,0.870885667592,3.7739869604522234
"COc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)[C@H](O)c1ccc(Cl)cc1
",2.6645,0.6931366101530001,2.8123562105164552
"COC(=O)C[C@@H]1CCCC[NH+]1CC(=O)Nc1cccc(F)c1
",0.7647,0.802998586688,4.0262567570219225
"O=C1Nc2ccc(Br)cc2[C@@H]1Cc1ccccc1F
",3.8666,0.865509081859,2.674118681110544
"COc1cccc(S(=O)(=O)N2CCN(CCn3cc[nH+]c3C)CC2)c1
",0.6257199999999999,0.7666801963079999,2.9712423521029687
"CN(C)c1ncnc(Nc2nccs2)c1N
",1.3249,0.845724678249,2.63036078304064
"C[C@@H](CC#N)N(C)c1c(F)c(F)nc(F)c1F
",2.37638,0.608158240707,3.680946575836839
"Cc1ccc(COc2ccc(/C=N/NC(=O)[C@H](O)c3ccccc3)cc2)cc1
",3.75772,0.4743207755899999,2.404676427547834
"Cc1ccn2c(CN3CCO[C@@H](c4nc(C(C)(C)C)cs4)C3)cnc2c1
",3.97022,0.675388288242,3.3950466975971576
"COc1ncc(N)cc1C(N)=O
",-0.2287,0.657375639131,2.2655252152539904
"CCOc1ccc(S(=O)(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1OCC
",3.1614,0.699549604224,2.592627266020191
"C[S@@](=O)c1ccc(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)cc1
",3.0579,0.91964089335,3.9197707792899
"O=C(CCN1C(=O)CCC1=O)NCCc1nnc2n1CCC2
",-0.5779,0.738629324129,2.4763057747691746
"CC(C)[C@H]1OCCC[C@@H]1CNS(=O)(=O)CC1CCC1
",2.1571,0.817751761641,3.5268375447339904
"COc1ccc([C@@H](O)CNc2nc3ccccc3c(=O)[nH]2)cc1OC
",2.0858,0.637865166943,2.6794869181469227
"CC[C@@H]1C[C@@]1(O)c1ccn[nH]1
",1.0272,0.673703121831,4.289844654246538
"Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)c1cccs1
",3.98994,0.362745994151,2.2932311526653244
"C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12
",1.7805,0.632584665295,4.287200634623618
"C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)N2CCO[C@H](C)C2)C1
",1.6777,0.865141399004,4.292401327768074
"Cc1cc(N[C@H](C)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)nc(C)n1
",-2.19946,0.6334311675150001,4.3844079690568725
"COC(=O)[C@@H]1CCN(C(=O)N[C@H](C)CC(=O)[O-])C1
",-1.2806,0.667629323738,3.4159621632960637
"CC[C@H](C)N1C(=O)C(C#N)=C(C)/C(=C\Nc2ccc(Cl)c(Cl)c2)C1=O
",4.2965800000000005,0.6006783229689999,3.0542978202992166
"COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCOCC2)cc1
",4.03718,0.57743997633,2.659684500932862
"C[C@H]1CCC[C@@H](C)[NH+]1CC(=O)Nc1sccc1C#N
",1.40408,0.887144404815,4.662973227598358
"O=C(C1CCC1)N1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1
",1.8951,0.915812622392,2.525970007354731
"CCOc1ccc2nc(NC(=O)CN(C)C(=O)c3ccco3)sc2c1
",2.9987,0.723697477926,2.2124419187335214
"CC(=O)Nc1ccc(S(=O)(=O)NCC2CC[NH+](Cc3ccccc3Cl)CC2)cc1
",2.0718,0.623964740294,3.1142504749921454
"Cc1cccc(N2CC[NH+](CC[C@@H](C)NC(=O)NC[C@@H]3CCCO3)CC2)c1
",0.95672,0.67499806238,4.035273734645129
"CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
",2.8085,0.7588579300030001,3.4262409413338326
"CN(C(=O)C1([NH3+])CC1)[C@@H]1CCC[NH+](CCc2ccccc2)C1
",-0.4907,0.7874223364540001,4.742277104416463
"Cn1c(=O)n(CCC(=O)Nc2cccnc2-n2cccn2)c2ccccc21
",1.9495,0.591151347081,2.341609393790684
"COc1ccccc1CNC(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
",2.08324,0.614721599406,2.2979140535384044
"Cc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccccc2I)cc1C
",3.13654,0.5620628404510001,2.4673435672170694
"COc1cccc([C@H](NC(=O)Nc2cc(C)cc(C)c2)c2nccn2C)c1
",3.95664,0.695379857615,2.6408660772917933
"CCNC(=O)N1CCc2ccc(NC(=O)C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc21
",2.2216,0.78332134867,3.1978772376037083
"COC(=O)c1cccc2[nH]cc(C#N)c12
",1.82618,0.7187181061939999,2.312721030891828
"O=C([C@@H]1CCC(=O)N(C2CC2)C1)N1CCC[NH+](Cc2cccnc2)CC1
",0.0998,0.853896293395,4.147745072921654
"Cc1csc([C@H](Nc2ncnc3c2oc2ccccc23)C2CC2)n1
",4.70412,0.558913245177,3.173492797986301
"CC(C)CCCNC(=O)CC[C@@H](C)O
",1.6998,0.6207908280359999,2.4741994570272965
"COc1ccccc1N1C(N)=[NH+]C[C@@]12C[C@H](C)CC[C@H]2C
",1.1054,0.8680890067,4.757245923151132
"Cc1cccc(NC(=O)[C@@H](C)S(=O)(=O)CCO)c1
",0.72912,0.8407859436949999,2.6093665738343503
"O=C(NCC1(c2ccc(F)cc2)CC1)N1CCC1
",2.2726,0.875829314341,2.110019118299608
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)N[C@H]3C[C@@H]3C3CCCCC3)cc2)n1
",2.80362,0.7189797000300001,3.4042405985504534
"COc1ccc([C@@H](CNCc2c(C)nn(C)c2C)N2CCCCC2)cc1
",3.36234,0.810327209075,2.656809067659527
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)cc1
",2.1931,0.604664256997,2.7731281096804583
"Cc1nccn1-c1cncc(NCCC2=CCCCC2)n1
",3.27312,0.841328870336,2.7744726526902337
"C[C@@H]1CSC(SCC(=O)Nc2ccc(N3CCCCC3)cc2)=N1
",3.8399,0.8687520846860001,2.925015289358175
"Cc1cc(C)c(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)c(C)c1
",4.43186,0.504606094214,2.312771035907355
"Cc1nc(CSCC(=O)Nc2ccccc2)sc1C
",3.63184,0.890927721342,2.0457720204475933
"COc1ccc(-c2noc(CS[C@@H](C)[C@@H](C)O)n2)c(OC)c1
",2.7563,0.834120379623,3.207205245814992
"CO[C@H](C)C(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1
",2.8727,0.8468903602,2.7443434037691055
"COC(=O)N1CCC[C@H](NC(=O)N2CCc3cc(C)ccc32)C1
",2.29792,0.865765785752,2.697928287680176
"C[C@H]1CC[C@H](C)N(C(=O)c2sccc2S(=O)(=O)N2CCCC2)C1
",2.7932,0.831517116024,3.1157542987395197
"CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C(=O)C=C[C@H]2N1Cc1ccc(Br)cc1
",1.3718,0.741110848264,4.5104033912817005
"O=C(Nc1nc[nH]n1)C1CCN(c2nc3ccccc3s2)CC1
",2.2695,0.7715896747319999,2.6808148860960053
"CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)c1ccc(C(N)=O)nc1
",1.3733,0.8422079094830001,3.2475487390607984
"CC(=O)NCc1ccc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)s1
",3.4811,0.8611869906470001,3.0509554059970987
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)SCc1ccccc1
",3.50572,0.765323586508,2.4421670132540925
"CC(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1
",4.8056,0.541112385859,1.8906602039343987
"CN(CCc1ccccn1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
",2.4532,0.8281709950849999,2.0943969158309765
"Nn1c(N/N=C/c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccn1
",2.2171,0.240038137949,2.4704833582877264
"O[C@@H](c1ccc(C2CC2)cc1)c1cc(Br)ccc1F
",4.5473,0.8407209335600001,2.4522626095091877
"Fc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
",4.0389,0.530152206799,2.249452666286837
"O=C1C[C@H]2Sc3ccccc3N=C2NN1CCO
",0.9201,0.844969424951,3.745776780934942
"Cc1cccc(-c2nc(Cn3nnc(-c4nc(-c5cccc(F)c5)no4)c3C)c(C)o2)c1
",4.76276,0.37898125813,2.61749501998791
"CC(C)=CCC[C@H](C)CC(=O)[O-]
",1.5089,0.590744780237,3.6521538134686344
"O=C(N[C@@H]1CCCc2ccc(F)cc21)N1CCO[C@@H](c2cccc(O)c2)C1
",3.6918,0.824172538628,3.1479323145267863
"CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(C)(C)C#N)c1
",2.76788,0.8652840319399999,2.7492565750541282
"COc1cc(C)ccc1NC(=O)c1ccccc1N1CCCC1=O
",3.3827199999999995,0.919471739168,1.899632803990018
"O=C(C[C@H]1SCCNC1=O)Nc1cccc(F)c1
",1.3859,0.87982322552,2.7703230217981516
"[NH3+]Cc1ccccc1O[C@@H]1CCOC2(CCOCC2)C1
",1.5355,0.920652987281,4.081107334883348
"CCC[NH2+]Cc1ccc(OCc2ccnc(C#N)c2)cn1
",1.40068,0.7875285532690001,3.351224452714641
"COc1ccnc(N[C@H](C)[C@@H](C)n2cccn2)n1
",1.7433,0.878092645094,3.4674294709883693
"O=C(Nc1c(F)cccc1F)c1ccc(Cl)c(I)c1
",4.4751,0.7168399836470001,1.975815215713865
"CC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2nccs2)C2CC2)c1
",2.3075,0.715246823962,2.8277494719311647
"Cc1ccc(C[NH2+][C@@H](C)[C@@H](C)C(=O)[O-])o1
",-0.57408,0.737632382355,4.7835529330311415
"C[C@@H]1c2ccccc2O[C@H]1C(=O)OCc1nncn1C1CC1
",2.2209,0.812014817991,3.472675863721673
"COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)c3cc(C)ccc3C)S2)ccc1O
",3.21214,0.425306328509,3.3876825223551137
"O=C1COc2cccnc2N1Cc1nc(-c2ccco2)no1
",1.6502,0.731191170088,2.5836925879559893
"C=CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C)cc3cccnc23)ccc1F
",3.3989199999999995,0.609714598932,2.351351331644912
"CC(C)[C@@H](NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1)c1ccc(F)cc1
",3.2876,0.8741689483230001,2.7852131072600543
"COCCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(c1c(C)cccc1C)C2=O
",4.61384,0.24141881063,2.6032172307278287
"Nc1c(NNC(=O)c2ccc(Br)cc2)ncnc1Nc1ccc(OC(F)(F)F)cc1
",4.2204,0.373020525808,2.349261944826104
"CC(C)Oc1nc(Br)cs1
",2.6928,0.763607302979,3.00602321282936
"COc1ccc(C#N)cc1CN1CCC[C@@H](c2nncn2C2CC2)C1
",2.87288,0.832632749385,3.00062161478831
"COCc1cccc(CNC(=O)Nc2ccc(Br)nc2C)c1
",3.62062,0.776487548224,2.2044397343579725
"C[C@@H](CC#N)Sc1ccccc1NCc1ccccc1[N+](=O)[O-]
",4.60118,0.436335332912,2.8349349148991094
"COc1ccc(-n2cc(CNC(=O)Cn3c(C)csc3=O)nn2)cc1
",1.12392,0.721439534749,2.3909188418104463
"Cc1nnc2ccc(NC[C@H]3CCC[NH+](CC(C)C)C3)nn12
",0.79552,0.871507405843,4.507429709875519
"O=C1CCC(=O)N1CCN1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
",1.9656,0.788713633501,2.3503795878249942
"CC(C)[NH2+]CCN1CC(=O)N2CCCC[C@@H]2C1=O
",-0.8185,0.7458306609090001,3.869859727680504
"CC(C)c1ccc(COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1
",3.3539,0.623293495331,3.4329230777538373
"COC[C@H](C)N1CC[NH+](C2CCC(C(C)(C)C)CC2)CC1
",1.8267,0.858243402927,4.361970564030574
"COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccnc2)nc1C
",3.48932,0.445643954905,2.9488856206756004
"NS(=O)(=O)N1CCc2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc21
",1.9948,0.880902836215,2.9955688564710403
"Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC(C)C)c2)c(C)c1
",1.02084,0.640498282636,3.177313699095929
"Cc1n[nH]c2ncc(NC(=O)N[C@H]3CS(=O)(=O)c4ccccc43)cc12
",1.91642,0.651506583103,3.2708268964784493
"O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1cccc2ccccc12
",4.6935,0.498302283984,2.9566289814515727
"Cc1ccccc1[C@H](Nc1cc(-n2ccnc2)ncn1)C(C)C
",3.77992,0.755860142189,3.007672913823262
"CC[C@H]1C[NH2+]CC[C@H]1c1ccc(C)s1
",2.13342,0.772798468796,4.760427322996285
"CSc1ccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1
",2.95188,0.74890267287,3.72958103030755
"NNC(=O)c1cn(CCN2CCN3C(=O)NC[C@H]3C2)nn1
",-2.4090000000000003,0.341841552912,3.3073820759669124
"CSCC[C@H](NC(=O)N[C@H](C)[C@H]1CCCO1)c1nnc2ccccn12
",2.3902,0.7897918514110001,3.633591993399977
"O=C(CCn1nnc2ccccc21)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.0614,0.59940377953,2.739149994295841
"O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)C(=O)N1C[C@H]2CC=CC[C@@H]2C1
",2.6075,0.651602987218,3.453740282839348
"C[C@H]([NH2+]Cc1ccccn1)c1ccc2[nH]c(=O)[nH]c2c1
",1.0758,0.6712212259460001,3.66446926418878
"Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
",4.40882,0.5532168404460001,2.2648352842387105
"CN(C[C@H](O)C1CC1)C(=O)/C=C(/c1ccccc1)C(F)(F)F
",2.8616,0.842941282576,3.1426869235428825
"CN(CC1=C(c2ccccc2)NN(Cc2ccccc2Cl)C1)C(=O)c1ccc2[nH]cnc2c1
",4.72,0.419998719102,2.9245660453981177
"N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2cc3ccccc3s2)cc1
",2.26878,0.540443353282,2.7395828498969106
"CCCCC(=O)N[C@H]1CC[C@@H](C)[NH2+][C@@H]1C
",0.7956,0.7241955797190001,4.346870592725185
"COc1cc(C[NH+]2CCN(c3ccccc3C)C(=O)C2)ccc1F
",1.5744200000000002,0.932300304837,3.617707141877703
"COc1ccc(Cl)cc1CSc1ncnc2ccsc12
",4.6456,0.494358011664,2.2847038590519144
"CN(Cc1ccccc1)C(=O)N[C@H]1CCc2ccc(F)cc21
",3.6546,0.89683881,2.468068186347873
"C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)N(C)Cc1ccccc1
",-0.1765,0.779981683172,3.5461070581411755
"COc1ccc([C@@H](C)COC(=O)c2cnn(-c3ccncc3)c2C)cc1
",3.54482,0.620517883126,2.683614473064932
"Cc1cccc(N(CCC#N)C(=O)C[NH+]2CCC[C@H](O)C2)c1C
",0.58972,0.851065677503,4.384410308354905
"Cc1ccc(CSC2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1
",1.57922,0.8527913370389999,4.012279978970954
"O=C(NC[C@@H]1CCN(c2ccccc2)C1)NC[C@@H]1CCC[C@@H]1O
",1.9731,0.7820463949959999,3.0775153752029065
"CC(C)C1CCC(C[NH3+])([C@](C)(O)c2ccccc2)CC1
",2.9686,0.863962182471,3.701742502674433
"[O-]c1c[n+]([O-])ccc1[C@H]1c2ccc(Cl)cc2CCc2cccnc21
",2.7208,0.503958123242,3.673836209357537
"CC/C=C(\C)C(=O)N(C)Cc1ccc(C)cc1
",3.30972,0.715143506145,2.2119756119408898
"CCC(=O)c1cccc(NC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1
",1.4664,0.72856053332,3.7542985623345366
"COc1cc(OC)cc(C(=O)N(C)Cc2cc3ccc(C)cc3[nH]c2=O)c1
",3.1259200000000003,0.743125520301,2.171205346453405
"CC[C@H](C)c1ccc(S(=O)(=O)N(CCC#N)C2CC2)cc1
",3.26688,0.763613725986,2.7278381893272368
"Cc1n[nH]c(SCCC(=O)NNC(=O)c2ccccc2Cl)n1
",1.70992,0.573013942962,2.535664300114796
"O=C(Nc1ccc(OC(F)(F)F)cc1)C1(c2ccccc2)CCC1
",4.6456,0.8442870710189999,2.0212826317741754
"CCCC(=O)N[C@@H]1CCC[NH+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C1
",-1.7251,0.5975483316610001,5.117762303690887
"CCN1C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3F)CC2)CC1=O
",0.9785,0.830624922157,2.5264611202828138
"CCc1nc(C[S@@](=O)CC(=O)Nc2ccc(F)c(Cl)c2)cs1
",3.3854,0.841828590554,2.977521005659709
"CC(C)n1c([C@H](C)NC(=O)CNC(=O)C(C)(C)C)nc2ccccc21
",2.9567,0.867141732622,2.7509616549720057
"CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(OCC(N)=O)c2)c1C
",1.62824,0.6685026615,2.1673593809730214
"CS[C@@H]1CC[C@@H](NC(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C1
",2.8379,0.8382367241959999,3.365896675113147
"[NH3+][C@@H]1CCC[C@H](n2ncc3ccccc32)C1
",1.7619,0.781122963134,3.779411292848879
"CC(C)(C)Oc1ccc(C(=O)NCc2cccc(Cn3cncn3)c2)cc1
",3.4337,0.712356139573,2.1149837040957618
"Cc1noc(C2CC[NH+](Cc3c[nH]nc3C)CC2)n1
",0.37204,0.856710895837,4.407914118349692
"C[C@@H]1CCCN1c1ccc(C#N)c(N)c1
",2.12918,0.7106604508050001,2.834795530382616
"O=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)[C@@H]1COc2ccccc2O1
",2.5516,0.599520790398,4.995618113343354
"CCCc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)cc1
",4.30564,0.7112017162630001,2.882144417372766
"Cc1nc(C)n(-c2ccccc2NC(=O)N2CC[S@](=O)C(C)(C)C2)n1
",2.25894,0.891600720959,3.4861636716444964
"OCc1cncc(-n2cncn2)n1
",-0.4504,0.697606427952,2.7229049321950605
"O=C(COc1ccc(F)cc1)Nn1cnc2sc3c(c2c1=O)CCCC3
",2.625,0.760636062648,2.3969950279251986
"CC[C@H]1C(=O)NCCN1C(=O)C1=NN(c2ccccc2)[C@H](C(C)=O)C1
",0.9473,0.8960152183650001,3.3151160504038675
"CN1CC(=O)N(CC(=O)N2CC[NH+](Cc3ccco3)CC2)C1=O
",-1.5993,0.718584950051,3.70653858954188
"Cc1cc(OC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)ccc1C(C)C
",2.74432,0.503521955497,2.8815949500351525
"O=C(NO[C@@H]1CCCCO1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1
",3.9737,0.646665981953,3.0771061505762702
"COc1ccc(C(=O)NCC(=O)N2CCc3cc(F)ccc3C2)cc1OC
",2.1576,0.8764194578219999,2.023482844429114
"Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(c3cnccn3)C2)c1
",1.40454,0.667157668156,2.8003000749921783
"CC(C)NC(=O)NCc1ccc(OCC2CC2)nc1
",2.0780000000000003,0.829165239749,2.126123254119582
"CC1CCC([NH2+][C@@H](C)c2cccc(OCC(=O)N(C)C)c2)CC1
",2.3567,0.875537844364,3.5800733727393466
"CCN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)C1=CCCC1
",4.5357,0.526623698338,2.5652279949440877
"CC[NH2+]C/C(C)=C/c1ccc(Br)c([N+](=O)[O-])c1
",2.3439,0.670731788935,3.498584307593065
"C[NH2+][C@H]1CCCN(c2nccs2)C1
",0.3051,0.758632677158,4.129467922142759
"CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccco1
",4.4102,0.456572821763,2.8268470219214805
"CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccccc2)c1C
",4.79932,0.542689359341,2.0870363664737632
"CC(=O)c1cccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1
",3.4116,0.66953175657,2.6215054036215832
"COc1ccc(C[C@H](C)CNC(=O)[C@@H]2CCO[C@H]2C)cc1
",2.415,0.875424864221,3.2266481977337285
"COCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O
",3.164,0.54823817601,3.4520364940242403
"Cc1ccc(C(=O)CCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1
",1.92502,0.7626122055399999,2.919448447045122
"CCCc1cc(NC(=O)CO[C@H]2CCC[C@@H](C)C2)n(C)n1
",2.9064,0.869744217088,3.2011129457415315
"N#Cc1csc(C(=O)NCC(=O)OC2CCCCC2)c1
",2.22548,0.865225285772,2.4997174148246373
"C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[NH+](C)Cc1ccc2c(c1)OCO2
",-0.4576,0.7832001323919999,4.0481692461472285
"O=S(=O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1
",3.6449,0.719454124298,2.4395177742599614
"O=C(Nc1cnn(CCc2ccccc2)c1)c1ccc(F)cc1F
",3.6563,0.7566185233939999,1.9341719344248
"COc1cccc(F)c1OC(=O)c1cnn(-c2ccncc2)c1C
",2.94262,0.539366743477,2.2732855189221457
"Cc1nc(CC(C)C)sc1C(=O)Nc1[nH]nc(C2CC2)c1C
",3.81124,0.853336614943,2.926749511032911
"CC(C)[C@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1
",3.8183,0.655033731144,2.83542252388164
"O=C1CN(c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2Cl)CCN1
",2.8067,0.873280353699,2.134193653759061
"O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CSc1ccc(F)cc1F
",-0.2314,0.802206483506,3.4892066532828765
"C[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCC1(c2ccccc2)CC1
",2.2629,0.792960432213,2.7519774363330285
"CNC(=O)c1ccc(CN(C)C(=O)Nc2nc(C(C)C)nn2C)cc1
",1.962,0.871921267294,2.4959082497513023
"Cc1ccc(OC[C@H](O)C[NH+]2CCCC3(C2)OCCO3)cc1
",0.15652,0.834368275423,4.641942396179495
"C[C@@H]1CC(=O)c2cnc(N3CCCC3)nc2C1
",1.8418,0.744504160549,2.874423655899632
"Cc1ccc(OCCCCN2C(=O)C(=O)c3cc(Cl)ccc32)cc1C
",4.34534,0.5462932864600001,2.0458551922206
"COCC1CC[NH+]([C@H](C)c2cccc(C)c2)CC1
",1.99732,0.8646487247920001,4.0077673656895545
"CCc1nnc([S-])n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1
",4.1073,0.4461346954,3.094268354269817
"COC(=O)[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(F)c(NC(C)=O)c1
",2.6727,0.850984467129,2.920669226608851
"Cc1cscc1-c1noc(CCOC2CC[NH2+]CC2)n1
",1.39142,0.91444560032,3.861454778442285
"Cc1ncncc1C(=O)N1CCO[C@@](C)(C(=O)NC2CCCC2)C1
",1.07492,0.907046575668,3.2372453771718206
"Cc1ncsc1CC[NH+]1CCSC(C)(C)C1
",1.40432,0.890979209962,4.913790007806154
"Cc1ccc([C@@H](C)NC(=O)C[NH+](C)C2CCS(=O)(=O)CC2)cc1C
",0.5725399999999999,0.8289421737379999,4.037732056087067
"COc1ccc(C[NH2+]CCC(C)C)cc1
",1.8047,0.7137833641419999,3.035216635287433
"Cn1ncc(C(=O)[C@H]2CCOC3(CCCCC3)C2)c1N
",2.3145,0.8433798762770001,3.766385904841491
"C(=N\Nc1nncn1/N=C\c1cccs1)\c1cccs1
",2.7293,0.578947135568,3.035931949237592
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1CC(=O)c1cccc(Br)c1
",1.7733,0.84527941594,4.501372839193963
"C[C@@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)N(C)c1ccccc1
",0.6157,0.654699892246,3.1489396352779826
"Cc1ccccc1N1C(=N)S/C(=C\c2cccc(Cl)c2Cl)C1=O
",5.35749,0.70631778288,2.3945977056661416
"COC(=O)C(C)(C)[C@H]1CCC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)C1
",1.3793799999999998,0.787456648996,4.378981243436721
"COc1ccc([C@H]2NC(=O)[C@@H]3CCCCN32)cc1OCC(C)C
",2.7129,0.902526528799,3.1253789067276863
"CSCc1ccnc(N(C)Cc2[nH]cc(-c3ccccc3)[nH+]2)c1
",3.3902,0.740622024269,3.4356901748108037
"O=C(CNC(=O)C1CCCCC1)N/N=C/c1ccc(Br)cc1
",2.5957,0.6196275134920001,1.993747533010932
"CCc1nnc2n1C[C@H](C[NH2+]Cc1cn(-c3ccccc3)nn1)CC2
",0.7472,0.7314160880760001,3.8707391303808234
"CC/C(=C\c1cc(C)ccc1C)C[NH3+]
",2.33874,0.758302962437,3.080962367068656
"CC[C@@H](C)[C@@H](C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1
",4.3253,0.842654849589,3.0707670047834768
"C[NH+](C[C@H](O)c1ccc(F)c(F)c1)C1CCC1
",1.0654,0.8216218635220001,4.131235476335339
"CCOc1ccc(Nc2nc(-c3cccs3)c(CC(=O)[O-])s2)cc1
",3.3063,0.6881894657600001,2.6256488575017247
"CN(Cc1ccccc1O)C(=O)N[C@H]1CCSc2ccc(F)cc21
",3.9098,0.85652855509,2.8682962821491955
"CCOc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C
",0.9372,0.726660946838,2.2614581161691003
"O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1
",3.8198,0.71059896213,1.64416719313029
"Cc1noc(C)c1CCNC(=O)C[C@H](C)Cc1ccc(Cl)cc1
",3.87244,0.8088609257539999,2.618003661200884
"CC(C)[C@@H]1C(=O)NC(=O)C[C@@]12CCC[C@@H]2S(C)(=O)=O
",0.8886,0.776512006332,4.605130156282593
"CCC[C@H](C)C[C@@H](O)[C@@](C)(CC)N1CCOCC1
",2.6745,0.757859968269,3.853413090593583
"C[C@@H](NC(=O)N[C@H]1CC=CCC1)C1CCCCC1
",3.3631,0.726826934322,3.1852111277931034
"CCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O
",0.3099,0.6864186061929999,4.365899734261735
"CC[C@H]1CN(C(=O)c2cccc(C#N)c2)CC[C@@H]1c1ccccc1
",4.214180000000002,0.816618966183,2.805880962698849
"Cc1cc(C(=O)N2c3ccccc3CC[C@@H]2C(C)C)n(C)n1
",3.3461199999999995,0.836555054685,2.9442039817000616
"C[C@@H](NC(=O)NCCCOC1CCCCC1)C1CC1
",2.8235,0.6928699575399999,2.6595161170079784
"Cc1cc(N)n(-c2cc(N3CCCC[C@H]3CCc3ccccc3)ncn2)[nH+]1
",2.96372,0.748956692035,3.6537371145490063
"Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C)c(C)s1
",4.12756,0.8901560900059999,2.100019079271122
"Fc1ccc(Cc2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1
",3.5368,0.465578570699,2.402123595357766
"Cc1cn(C)nc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
",4.12772,0.6749046210330001,2.21644931309972
"CCn1cc(S(=O)(=O)Oc2ccc(Br)cc2F)cn1
",2.5723,0.794550185977,2.4113033813943403
"COc1cc2c(cc1OC)C[NH+](Cc1ccc(Cl)nc1)CC2
",1.8934,0.879748325707,3.804459395139084
"Cc1ccc(CNc2ccc(CN3CCCC3=O)cc2)c(C)c1
",4.03794,0.871236275889,1.9307509617850231
"CC[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)C)c1
",2.3416,0.854946726751,2.489370274259961
"CN(Cc1cnn(C)c1)Cn1nc(Cl)c2ccccc21
",2.5127,0.739707509492,2.5517546617881983
"C[NH+](Cc1nnc(-c2cccs2)o1)Cc1ccccc1N1CCCC1
",2.6132,0.7361523380830001,3.561010024351717
"COc1ccccc1OCCNc1cc(Cl)cc(Cl)c1
",4.4929,0.7623778213969999,1.806243730614112
"COc1ccc(N2C[C@H](NC(=O)N3CCc4ccccc4C3)CC2=O)cc1OC
",2.577,0.861836827079,2.6678812454526337
"CN(CC(F)(F)F)C(=O)C[NH+]1CCC[C@@H](C(=O)Nc2ccccc2)C1
",0.9407,0.835401539164,4.019075983514236
"COCCN(Cc1ccccc1)C(=O)Cn1cnc2cc(F)ccc2c1=O
",2.2108,0.642350606039,2.1219912965033565
"CCSc1ccc(C(=O)N2CCN(Cc3cscn3)CC2)cn1
",2.6081,0.7753398094859999,2.423397867118496
"O=C(CSCC(F)(F)F)N1CCN(Cc2ccccc2Cl)CC1
",3.2797,0.7851971653479999,2.221146503743064
"CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)C(C#N)=C(N)O3)c(OCC)c1
",4.74568,0.5517983083,3.2346607955007767
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NCc1ccc(S(N)(=O)=O)cc1)CC2
",-0.705,0.699533139709,4.831868834682826
"COc1ccc(OCCNc2ccc(C)cc2C(=O)[O-])cc1
",1.85802,0.7954655800370001,2.1944615705862613
"NC(=O)CONC(=O)c1cc(Br)c[nH]1
",-0.0761,0.6820142395209999,2.8306785614006404
"CCC[C@@H](C)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
",3.0716,0.621229258724,2.8577861892189644
"Cc1noc(-c2cc(=O)n(CC(=O)NCc3cccs3)nc2-c2cccs2)c1C
",3.62154,0.495485510895,2.7752658483052848
"C#CCOc1ccc(OC)cc1/C=N/NCc1c(Cl)cccc1Cl
",4.1377,0.439370594835,2.5232472836280277
"CS(=O)(=O)N1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1
",0.5754,0.898162392007,2.5860778654405965
"C[C@H](CNC(=O)NCC1CC[NH+](C)CC1)Oc1ccc(F)cc1
",0.8169,0.737197418484,3.6922397669701152
"COCCOc1ncccc1C(=O)N1CC[S@@](=O)C(C)(C)C1
",1.0899,0.76781781494,3.4042458480304543
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c(C)c1
",4.12878,0.602766765092,2.619669616826691
"C[C@H]1CSC(SCCCC(=O)c2ccc(F)cc2)=N1
",4.0131,0.58558121226,3.1411315016233634
"O=C([O-])COc1ccc(NC(=O)c2ccc(Br)cc2)cc1-c1nc2ccccc2o1
",3.6383,0.453354344709,2.4075300255825542
"CCC[C@H](C=O)CCC(=O)c1ccc(Br)cc1
",4.0272,0.542093999676,2.7571208802558225
"Cc1ccc(Cl)cc1Nc1ncnc(OC(C)C)c1N
",3.55142,0.879808062083,2.2528268443424864
"CN(CC1CCCC1)C(=O)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.1581,0.8422175581389999,2.612422113278201
"C[C@H](O)C[C@@H]1CCC[NH+]1Cc1ccc(N2CCCC2)nc1
",1.0,0.861900790099,4.486031603380597
"Cn1cnc(CNC(=O)NNC(=O)c2ccc(Br)cc2Cl)n1
",1.3752,0.6999441963899999,2.6096620709320284
"CNC(=O)c1cccc(NC(=O)NCCOCC(F)(F)F)c1C
",2.0550200000000003,0.7004749906919999,2.161534065777804
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCc2ccc(Cn3cncn3)cc2)C1
",0.1912,0.718512878274,3.7910652811730983
"CC(C)(C)c1nnc(N[C@@H]2COc3ccccc32)o1
",2.9127,0.890483051785,3.1271750913669534
"Cc1nn(C)cc1CN(Cc1ccccc1)CC(F)F
",2.99582,0.801932336671,2.3335828283584696
"CCC[NH2+][C@H]1CCN(c2cc(C)cc(F)c2)[C@H](C)[C@@H]1C
",2.71082,0.8939252413519999,4.525008370796588
"N#Cc1c(SCC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1N
",4.40798,0.4856422367580001,2.30575630859048
"O=C(c1csc(-c2ccsc2)n1)N1CCO[C@@H]2CCCC[C@@H]21
",3.6552,0.8192748146600001,3.2774931418281827
"CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(N)c1C
",3.68174,0.804977041324,2.355790110325536
"Cc1cc2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)ccc2o1
",4.35852,0.714084539366,2.4508022931989686
"c1ccc(CCOc2ccc(-c3noc([C@H]4CCCO4)n3)cc2)cc1
",4.2096,0.6479499864530001,2.5239930763267715
"C[C@@H]1C[C@@H]([NH+](C)CCNS(C)(=O)=O)C(=O)O1
",-2.2457,0.5742983882,4.9810073644397965
"COc1ccccc1CC(=O)N[C@@H](C)c1ccccc1N
",2.6973,0.826047345626,2.2645665088221936
"Cc1cc(-c2noc([C@@H](C)Sc3nnnn3C(C)C)n2)ccc1F
",3.60482,0.63493316177,3.0687443708910074
"COc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1
",4.1898,0.326806126819,2.315969946426156
"CCS(=O)(=O)/N=c1/[nH]c(C)c(C(=O)[O-])s1
",-1.00148,0.779077257692,4.046618325904507
"O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@H](c2nc(-c3cccs3)no2)C1
",2.8385,0.649327820382,3.0113065552349028
"CCOC(=O)c1[nH]c(C)c(/C=N\O)c1C
",1.61634,0.347269425018,2.755768118803916
"O=C1NC(=O)C(=C/C=C/c2coc3ccccc3c2=O)C(=O)N1
",1.0986,0.6464133555830001,2.7275324356957267
"Fc1nc(F)c(F)c(NCc2nncn2C2CC2)c1F
",2.1765,0.693651777789,3.0073616695173118
"O=C([O-])[C@@H](CCOCCO)c1cccc(F)c1
",0.0582,0.7040781966769999,3.132275053741912
"Cc1sc2c(c1C)c(=O)nc1n2[C@@H](c2ccccc2)C=CS1
",4.28364,0.600328317059,3.5457517028313905
"CNc1cc[nH+]c(CN(C)[C@@H](C)c2ccc(Cl)cc2)c1
",3.3888,0.896596369867,3.7447155696074987
"COc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2cccnc12
",3.8035,0.416278892171,2.1644750196091898
"CC(C)[NH+](C)CC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",1.2961,0.784671113145,4.249250023027079
"CC[C@H]([NH2+]C1CCN(C(C)=O)CC1)c1ccccc1OC
",1.7206,0.904646954551,3.578531306736144
"COc1ccc2c(c1)[C@H](Nc1ccc(I)cc1)CC2
",4.3992,0.77989446831,2.4953687976606584
"CCc1ccc(C2=CCN(Cc3nnc(C)n3C)CC2)cc1
",2.97522,0.8610486751019999,2.379565115428516
"N#C/C(=C/Nc1ccc(C(N)=O)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1
",3.61428,0.6276098931399999,2.532951134406254
"C[C@@H](Sc1ccccn1)C(=O)NCC1(c2ccccc2)CC1
",3.4102,0.8144569692460001,2.651050603930292
"NS(=O)(=O)c1cccnc1N[C@@H]1C[C@@H]2CCCc3cccc1c32
",2.7058,0.902331920632,3.4092978739143462
"COc1ccccc1N1CC[NH+](CCNS(=O)(=O)c2cccc(C)c2)CC1
",0.68702,0.743087277312,3.116542545254605
"COC(=O)[C@@H](NC(=O)c1c[nH]c2cccc(F)c12)C(C)(C)C
",2.6245,0.853655197777,2.84762773188708
"CCc1noc([C@@H](C)Sc2nnc(N3CCOCC3)n2Cc2ccccc2)n1
",2.9617,0.5546800109910001,2.9540644617358685
"CCOC(=O)N[C@H](SC)C(Cl)(Cl)Cl
",2.7918,0.626611049454,3.5523777859631505
"COc1c(CCNC(=O)C(F)(F)F)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",1.7326,0.627163582025,2.519403619127681
"OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
",-3.2214,0.29913688171,3.5954452778199304
"COc1ccc([C@H](C)NC(=O)C(=O)c2c(C)nn(C)c2C)cc1OC
",2.11424,0.6429053237269999,2.6437593587607537
"CC[C@H](COC)[NH2+]Cc1nnc(-c2ccccc2)s1
",1.6935,0.845064652621,3.70223732912919
"Cc1nn(CC(=O)OC(C)C)c(C)c1C[NH+](C)C1CCS(=O)(=O)CC1
",0.04344,0.733292153067,4.08331090870335
"CCC[NH+]1CCC(NC(=O)c2ccccc2[N-]S(C)(=O)=O)CC1
",0.8385,0.8183977738789999,4.274236888358448
"CN(c1ccccc1CN1CC[NH+](C[C@@H]2CCOC2)CC1)C1CC[NH+](C)CC1
",-0.4631,0.71642569122,4.8318207469141035
"C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1
",4.7744,0.609017310284,3.1445708989754677
"C[NH+]1CC[C@H](C[NH+](C)CC[C@@H]2CCC[C@@H]2[NH3+])C1
",-2.1636,0.521306098659,6.944869274679448
"O=C([O-])c1ccc(N2CC3(CC3)C2)cc1
",0.6503,0.719677154894,3.1335007300609865
"CC(C)n1cnnc1CCNC(=O)Nc1cncc2ccccc12
",2.7714,0.7512160246259999,2.5023819678696166
"O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CCC1
",4.5395,0.8470252284299999,1.855472042857201
"O=C(NCCC[NH+]1CCC([C@@H](O)c2ccc(F)cc2)CC1)C(F)(F)F
",1.2226,0.532297572134,4.000656648233125
"Cc1ncsc1CCN(C)C(=O)c1ccc(Cn2cnnn2)cc1
",1.80102,0.6873935039489999,2.5391846434549024
"CC1CCN(c2ccc(CNC(=O)c3ccc([O-])nn3)c[nH+]2)CC1
",0.5306,0.901090672309,3.6970261150268064
"COCCOc1ccc(CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)cn1
",2.6767,0.578773969516,4.414571847920895
"CSc1ccc(NC(=O)c2cc(C(C)C)no2)cc1
",3.7722,0.8379408981409999,2.1798411060789444
"CC(C)(Cc1ccccc1Cl)NC(=O)C[C@@H](O)c1ccccc1
",3.901,0.815260149095,2.579859670816269
"Cc1cc(NC(=O)[C@@H]2CCC(=O)O2)n(-c2ccccc2C(F)(F)F)n1
",2.84362,0.855352686587,2.964601129838476
"Brc1ccc2ccncc2n1
",2.3923,0.6224753610279999,2.3896652401433838
"CC[C@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccccc1)c1ccccc1
",4.44192,0.405775597978,2.919324404779017
"C[C@H]1CC(C(=O)N(CC2CC2)C2CCCCC2)C[C@H](C)O1
",3.7613,0.766384714018,3.286306687592901
"CC(C)(C)[C@H](Cn1cc[nH+]c1)[NH2+]C1Cc2ccccc2C1
",1.4477,0.891441092891,4.866313614428451
"CCCCCCNc1cnn(-c2ccccc2)c(=O)c1Cl
",3.8781,0.764172703456,2.0247943896629383
"Cc1ccc(CNC(=O)N2CCN(S(C)(=O)=O)CC2)c(N(C)C)c1
",0.84782,0.883623813251,2.26280676848706
"C[NH+](Cc1ccccc1)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O
",-0.6074,0.639876581769,4.008179709875522
"CC1([C@@H](O)Cc2ccc3ccccc3n2)CCCC1
",3.7185,0.880814469066,2.889933832625694
"Cc1ccc2nc([C@H](C)Oc3c(C)cccc3C)[nH]c2c1
",4.62816,0.7257114140250001,2.6259698986527003
"CN1CCO[C@@H](C(=O)NCCCCCc2ccccc2)C1
",1.8462,0.784426353264,2.519886161717228
"Nc1ccc(F)cc1SC[C@@H](O)c1ccccc1
",3.2336,0.64697533889,2.5217302616171557
"O=C(NCCNC(=O)c1ccc(F)cc1)NOC1CCCC1
",1.7289,0.557152026629,2.2201299505933503
"Cc1nnc(NC[C@H](c2ccco2)[NH+](C)C)s1
",0.73722,0.838964682631,4.095964845067607
"CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
",3.7935,0.711881124764,3.618076584715162
"COc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)c(C)o2)cc1
",1.6066200000000002,0.7417722783349999,2.128243293500507
"C[C@H]1CN(C(=O)NCCCC(C)(C)CO)C[C@H](C)S1
",2.3205,0.764496680017,3.5566937577517423
"O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccncc1
",3.1876,0.90900571409,2.6708573278492587
"CCNC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",1.4884,0.6224682062219999,3.4780667663194693
"O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc(F)c(Cl)cc1Cl
",3.0834,0.706701820572,2.2085548819407688
"Cc1nc(C[NH+]2CCC[C@H](NCCOc3ccccc3C)C2)no1
",0.90234,0.749490440387,4.132746189645815
"C[NH2+]C[C@H](C)C(=O)Nc1ccccc1C
",0.7628199999999999,0.7646818880249999,3.2102624561397857
"Cc1cncc(NC(=O)NCCCN2C(=O)COc3ccccc32)c1
",2.32722,0.819497803512,2.2747666207920267
"Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2
",4.08502,0.5495794234920001,3.607526647425887
"COc1ccc(OCc2ccccn2)c(CN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)c1
",2.1682,0.817837644643,4.359492083160006
"COc1ccccc1Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1
",4.5562,0.426853139167,2.060871285485444
"CN(C(=O)CC(C)(C)C)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",2.2368,0.80234684033,3.4254868503734066
"O=C(Cc1ccc(N2CCC([NH+]3CCSCC3)CC2)cc1)NCCc1cccc(F)c1
",2.3276,0.6920904458409999,3.2422709056311376
"COc1ccccc1-c1csc(NC(=O)[C@H](C)c2cccs2)n1
",4.6224,0.7019358508399999,2.641725361375709
"Cc1nc(C)n(-c2ccc(C(=O)N[C@@H](C(N)=O)c3ccccc3)cc2)n1
",1.84054,0.738265120214,2.574462591995242
"C[NH+](C)CC(=O)N1CCN(C[C@@H]2CCCCO2)CC1
",-1.1558,0.7380060946539999,3.537318681110543
"COc1cccc(CNC(=O)/C=C/c2cnc(C(C)(C)C)s2)c1OC
",3.7874,0.772519517323,2.546225149220122
"Cc1ccc(NCCNC(=O)c2sccc2Br)n[nH+]1
",1.87002,0.8206889377330001,3.4302797127552864
"O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccc(C(=O)Nc2ccccn2)c1
",5.1821,0.444905248999,1.8319457999675703
"CC(C)C[C@H](CNC(=O)/C=C/c1ccc(Br)o1)C(=O)[O-]
",1.5837,0.769209160008,3.4230163022082323
"Cc1cc(C)cc(N2CC[C@@H](C(=O)NCc3ccc(C(N)=O)o3)C2=O)c1
",1.66464,0.8023256517280001,2.9323402526907114
"CCC(CC)[NH+](C)CC(=O)Nc1cccc(C(C)=O)c1
",1.531,0.7496659411740001,3.5978521996441293
"CCO[C@@H](C)c1nc(C[NH+](C)Cc2ccno2)cs1
",1.4435,0.843244656882,4.708037347495331
"O=C([O-])c1ccc(N2C(=O)C[C@H](Nc3ccc(O)cc3)C2=O)cc1O
",0.2053,0.548288174567,3.0769777184672384
"COc1ccc(Br)c([C@H](Cl)[C@@H](C)c2ccccn2)c1
",4.9363,0.704373450849,3.0763384602190857
"CCCOc1ccccc1NC(=O)N1CCC[C@@H]1c1ccc(OC)cc1
",4.853,0.7712664385789999,2.3524205603830186
"Cc1nccnc1N1CCC2(CCC(=O)N([C@@H](C)C(=O)[O-])C2)CC1
",0.13242,0.8026541267370001,4.07126190794125
"CCOc1ccc(Oc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1
",4.0985,0.7760992929420001,1.8354550823304867
"CCc1ccc(OC/C([O-])=N/c2nc(C)n[nH]2)cc1
",1.1448200000000002,0.652367262171,3.1794848409604146
"C[C@@H]1CC(C(=O)NC2(c3ccc(F)cc3F)CCC2)C[C@@H](C)O1
",3.6638,0.8969466712049999,3.4183406311571023
"Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)c1
",3.13424,0.746915131,2.811050786522191
"CC(=O)c1ccc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1
",3.6993,0.792567332001,2.2835081532498482
"Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCC(C)(C)C1
",2.8454200000000003,0.803999949566,2.250400410776052
"CN(C[C@H]1CCN(c2ccccc2)C1)C(=O)CCOc1ccccc1
",3.4404,0.7589535509659999,2.3885755926597523
"CCN1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3cccc(C)c3C)s2)CC1
",3.54324,0.7244038029719999,2.7751719477371366
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2ccnc(Cl)c2)CC1
",-0.4806,0.640661365433,4.044753475252518
"CCC[NH2+][C@H](C)c1ccccc1NC(=O)N(CC)CC
",2.5947,0.789002351203,3.5143713138632435
"CC1(C)CC[C@@](C[NH3+])(C[C@@H]2COc3ccccc32)[C@H]1O
",1.9619,0.891326309525,4.489897761405979
"Cc1sc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1C[NH+]1CCOCC1
",3.4298,0.664551481882,4.2273645757135085
"CC(=O)Nc1cccc(OCC[NH2+][C@H]2CCc3cc(Cl)ccc32)c1
",2.9281,0.7838440606970001,3.388529185946167
"C[C@H](c1ccccc1F)N(C(=O)C[C@@H](O)c1ccccc1)C1CC1
",4.0014,0.840197938323,2.9474358271724683
"CC(C)[C@@H]1CCCN1C(=O)N1CCO[C@H](CC(=O)[O-])C1
",0.0676,0.754540034533,3.7326853648634177
"O=C(Cn1cc2c(n1)CCCC2)Nc1ccc(F)cc1
",2.5397,0.932152814378,2.1187433815983336
"CC(C)C[C@@H](C[NH3+])C[NH+](C)C1CCOCC1
",-0.4157,0.6635809974,5.235780352512619
"N#Cc1csc(C(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)c1
",2.15508,0.946937121058,2.787087966567654
"COc1cc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccsc2)ccc1O
",4.7046,0.6856630027580001,3.3032858685676807
"O=C(NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc(COc2ccc(Cl)cc2)cc1
",2.3452,0.582218942971,2.908859035174558
"COc1ccc(S(=O)(=O)N2CCN(Cc3cc(-c4ccccc4)no3)CC2)cc1OC
",2.8653,0.5508616192979999,2.1572872818219317
"Nc1ccc(S(=O)(=O)N2CCNC2=S)cc1
",0.1476,0.597502296515,2.5513435802434365
"CC1(C)[C@H]2CN(C(=O)C3=Cc4cc(F)ccc4OC3)C[C@H]21
",2.7159,0.790822621559,3.5829171178406183
"C[C@H](CC(=O)[O-])N1C(=O)CCCC1=O
",-0.946,0.574907592298,3.5280526794805187
"CCC[NH2+][C@H](Cc1ccccn1)C1(C)CCCC1
",2.5464,0.820725748803,3.929129147798847
"O=S(=O)(Cc1ccccc1)NCc1ccc(N2CCc3ccccc3C2)nc1
",3.2639,0.686749097104,2.1779460062011253
"O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1ccc(Br)cc1
",3.8206,0.499586283551,2.317346066680127
"CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccccc1
",2.8428400000000003,0.630053255897,2.6555985322289786
"CC[C@H](CSC)N(C)C(=O)c1ccc(NC(N)=O)cc1
",2.3908,0.846185695946,2.807093225285156
"C[NH+]1CCC[C@@H](C(=O)NCC#CCOc2cccnc2)C1
",-0.4953,0.763852867157,4.329564096702269
"Cc1nnc2n1CCC[C@H]2NC(=O)CCC(=O)c1ccc2c(c1)CCC2
",2.68942,0.835948461282,2.9720248680753283
"C=C(C)C(=O)NCCCCl
",1.3076,0.380363962298,2.4277533903441526
"O=C(NCCc1cccc(F)c1)C1(C[C@H]2CC(c3ccccc3)=NO2)CCOCC1
",3.8645,0.7298730886679999,3.063456474286921
"Cc1cc(C)cc(NC(=O)[C@H](C)c2c(C)n[nH]c2C)c1
",3.3855800000000005,0.881127987963,2.7943983534902817
"CCOc1ccccc1-c1noc(CN2CCN(c3cccc(Cl)c3)CC2)n1
",4.1109,0.59892089248,2.0905362501035634
"CN(Cc1c(F)cccc1Cl)C(=O)NCc1cc(C#N)ccc1F
",3.83148,0.883150681321,2.262458678115893
"CCn1c(CC[NH3+])nnc1Sc1cccc(F)c1C#N
",1.2443799999999998,0.909306689761,3.1577677184683597
"O=C([O-])[C@H](Cc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
",2.7197,0.665009265335,3.4199252376037084
"COC(=O)C[C@H]1CSCCN1Cc1cc(C)n(Cc2ccco2)c1C
",3.22674,0.7270872873190001,3.1909696917113863
"Cc1nn(C(F)F)c(C)c1S(=O)(=O)NC1CCCC1
",2.11594,0.928064658444,2.5783738304023456
"CO[C@H](C)c1nc(C[S@](=O)Cc2cccnc2Cl)cs1
",3.3478,0.747971071318,3.757560609618662
"CC1CC[NH+](CCNC(=O)c2cccc3c4c([nH]c23)CCCC4)CC1
",2.0913,0.787485414023,3.521710877904777
"C[C@H](C1CC1)[NH+](Cc1cnn(-c2ccccc2)c1)C1CC1
",2.2181,0.864417213583,4.045480742351702
"CCOC(=O)C1(C)CCN(C(=O)c2cccc(Cl)c2)CC1
",3.1454,0.7948622580329999,2.1123420289202333
"Cc1ccc(C(C)C)c(OCCCn2cnc3ccccc32)c1
",4.93722,0.5775180763100001,2.039080332414393
"CCCc1cc(NC2CCCCC2)n(C)n1
",3.1172,0.8353018352060001,2.350421385047328
"Cc1nnc2ccc(N[C@@H](C)C(=O)N3CCc4ccccc43)nn12
",1.82242,0.8013896054269999,2.935340557183625
"C[C@H]1CCC[C@H](C)[NH+]1[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
",3.2054,0.760427214911,3.972147893150423
"c1ccc(-c2cc(Cn3nnc(-c4ccsc4)n3)no2)cc1
",3.1049,0.571759173492,2.4240883921517917
"CN(Cc1cccc(C(N)=O)c1)C(=O)[C@H]1SCCc2ccccc21
",2.7745,0.925322572599,2.939956236900328
"Cc1cc(C)c(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@@H]23)cc1C
",2.61606,0.8665458204950001,4.442433962149829
"O=C1CCCCN1CN1CCS[C@@H]2CCCC[C@H]21
",2.3164,0.768798223266,3.5854187307851766
"CN(CC(C)(C)O)C[C@@]1(C[NH3+])CCCOC1
",-0.2722,0.7080226737790001,4.121546716214024
"Cc1ccc([C@@H](NC(=O)Cc2csc(C)n2)c2cccnc2)c(C)c1
",3.91166,0.7329268893790001,2.7256277632173447
"Cn1cc(C(=O)NCc2cc(Cl)ccc2OC(F)F)c(C(C)(C)C)n1
",3.9024,0.8381600664419999,2.4682663911709017
"C[C@@H]1CCN(C(=O)CC2(O)CCCCC2)[C@H]2CCCC[C@@H]21
",3.4989,0.827254588419,3.575448223809349
"COc1ccc([C@H]2CCCN2C(=O)CCn2cnc3c(C)cccc3c2=O)c(OC)c1
",3.47592,0.595994410348,2.7662139423539247
"CCOCCN(C)C(=O)C(=O)Nc1ccc2oc(CC)nc2c1
",1.8236,0.652774505695,2.4872176575892184
"NC(=S)c1cn[nH]c1NC(=O)c1ccc(OC(F)F)cc1
",1.8976,0.737766968342,2.4815282358167856
"Cc1ccc([C@]2(C)Nc3ccccc3C(=O)N2C(C)C)cc1
",4.1440199999999985,0.8676687251080001,2.8132874621540367
"COC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2C)s1
",2.1017,0.8058394127699999,3.0684153310064937
"O=C([O-])c1ccc(OCc2sccc2Br)cn1
",1.8481,0.8697523104799999,2.8734550433790176
"C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)N2CCC[NH+](CC(=O)N(C)C)CC2)C1
",-1.6743,0.5096140795849999,5.453938257522892
"Br[C@H](Cc1ccc2ccccc2n1)[C@H]1CCCCO1
",4.1099,0.7642018646080001,3.12825584566383
"COc1ccc(OC)c(NC(=O)c2c(NCc3ccccn3)sc3c2CCCC3)c1
",4.9035,0.5409636984839999,2.3118310619159104
"Cc1nnc(S[C@H]2CCCc3ccccc32)n1CC(N)=O
",2.24152,0.941943265711,2.9790920759669124
"C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1
",4.4149,0.661212384063,2.8232459959985783
"Cc1n[nH]c(-c2cccc(CN[C@@H](C)c3sc(C(C)(C)C)nc3C)c2)n1
",4.69334,0.654031004841,3.3015210219214817
"CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc(C)ccc1C
",4.92742,0.356443630381,3.1840143012533417
"COc1ccccc1C(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
",3.3061,0.8052335133220001,2.8486729884146818
"CC(C)S(=O)(=O)/N=C(\[O-])c1cc(F)c(F)c(F)c1
",0.949,0.476878818729,3.343607399236061
"O=C(Cc1csc(-c2ccco2)n1)Nc1ccc(OC[C@@H]2CCCO2)cc1
",4.1421,0.637179263756,2.69531653275738
"N#Cc1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2
",2.67378,0.724565415908,2.473010496280379
"CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
",2.7415,0.811419326571,3.387095644893368
"CCOc1ccc2c(C(=O)Nc3cnn(Cc4cccc(C)c4)c3)cc(=O)oc2c1
",3.99722,0.474640091041,2.267622691056616
"O=C(c1ccn(-c2ccc(Cl)cc2Cl)n1)N(CCO)CC1CC1
",3.0236,0.858203407781,2.404701071050756
"O=C(NCCN1CCOCC1)c1ccc(CSc2ncn[nH]2)cc1
",1.159,0.740747208043,2.2297485136324884
"CC[NH2+][C@@H]1[C@H](N(C)CC[NH+]2CCCC2)CCC1(C)C
",-0.2626,0.705349676701,5.836699853542744
"O=C(COc1cccc(Cl)c1)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
",3.4307,0.470288868819,2.0960601289039107
"O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sc3ccccc3c21)NC1CCCCC1
",4.4694,0.460100929364,2.4147602373792143
"OC1(CN(Cc2ccccc2)Cc2cnc(-c3ccccn3)s2)CCOCC1
",3.7488,0.641087403649,2.684271492762756
"COc1c(Cl)cccc1NC(=O)C(=O)N(C)Cc1ncnn1C
",1.0742,0.854302126241,2.583113399347459
"O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1O
",2.7043,0.572664934794,2.05062215526368
"C[C@H]1CN(Cc2cc(F)cc(C#CC[NH3+])c2)[C@H](C)CO1
",1.0283,0.831606214232,3.97066280742086
"CCC(=O)Nc1ccc(S(=O)(=O)N(C(=O)CC)c2ccccc2)cc1
",3.167,0.8453917706090001,2.061728159253565
"C#CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21
",1.6673,0.790824820803,4.345914114410091
"COc1ccccc1/C=C/C(=O)Nc1cc(N2CCOC2=O)ccc1C
",3.61212,0.813643234454,2.2143324000665707
"C[C@@H](O)c1cccc(OCC(=O)NC2(c3ccccc3)CCC2)c1
",3.3143,0.841268610898,2.5763256939139008
"COc1ccc(F)c(C(=O)NCCc2ccc[nH]2)c1F
",2.274,0.88421569015,2.3798017844024257
"COc1ccc(NC(=O)C(=O)NCCc2ccc(C)cc2C)c(Cl)c1
",3.26284,0.7908415462649999,1.9737228080829985
"C[NH+](C)C[C@H](NC(=O)c1nc(C2CC2)n2ccccc12)c1ccccc1
",1.8273,0.7181645822409999,3.495910315060774
"CC[C@@H]1CCC[C@@H](NC(=O)N[C@@H](C)COC)C1
",2.2893,0.778255495879,3.1211336074763274
"Cc1cc2c(cc1C)O[C@@H](C(=O)Oc1ccc(C(=O)N3CCCC3)cc1)C2
",3.44854,0.604462629217,2.6680675941959433
"COC(=O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
",3.0848,0.424939721023,2.4051111423175264
"Cc1cc(OCC[NH3+])cc(C)c1Cl
",1.57754,0.7976812891320001,2.9279311785802555
"C[NH+](Cc1ccco1)Cc1ccccc1CNC(=O)c1ccncc1Cl
",2.4729,0.6708698930179999,3.4803485603830198
"COC(=O)/C=C1/S[C@H](N/N=C/c2ccc(N(C)C)cc2)NC1=O
",0.8796,0.36549143681,3.5207339496624237
"C[NH+]1CCN(CCCCNC(=O)CN2CCCOC2=O)CC1
",-1.4446,0.597857518938,3.4627431374065374
"COC(=O)c1cc(C)ccc1NC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",0.50962,0.806979503651,3.4745345885055485
"CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccncc1
",4.3976,0.58643936142,2.120260882395053
"N#C/C(=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1
",-2.18512,0.478790402937,4.6651981155820215
"C[C@@H](c1ccccc1F)[NH+]1CCC[C@H](CNS(N)(=O)=O)C1
",-0.0253,0.7345251652879999,4.4868375606793744
"C[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(C#Cc2ccccc2)c1
",2.5495,0.659001622726,2.8868583874480134
"CC(C)c1ccccc1NC(=O)C(=O)N1CCC[C@@H](O)C1
",1.7318,0.821276084045,2.5797461608475505
"Cc1ccc(CC(=O)Nc2nnc(Cc3ccccc3)o2)cc1
",3.15002,0.77516420945,1.9303714606891056
"COCCN1C[C@H](C(=O)NCc2cscn2)CC1=O
",0.2542,0.831930167959,2.8792981682900294
"CCCn1nccc1C(=O)C(CC)(CC)[NH+]1CCCC1
",1.7133,0.777405688169,4.150311949237592
"Cc1cc(C)cc(NC(=O)CSCC2=NC(=O)C3=C4CCC[C@H]4SC3=N2)c1
",3.90824,0.787938073198,3.777594067722416
"C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O
",3.3718,0.497163551725,3.2932035355664246
"C=CCNc1nnc(SC[C@H](O)c2cccc(Cl)c2)s1
",3.6151,0.5853082787089999,2.959468259023346
"Nn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1Br
",3.0604,0.25314348968,2.2336164476679805
"CC(C)N1CCC[C@@]2(CCN(C(=O)c3ccc4c(c3)CCCN4)C2)C1=O
",2.9078,0.879962200489,3.5642059015726475
"CC(=O)N1CCC[C@H](c2cc(NCCO)nc(C)[nH+]2)C1
",0.33422,0.851337842483,3.90839936081629
"C#C[C@H](OC(=O)c1ccc(OC(C)C)nc1)C1CC1
",2.4374,0.601534653436,3.1669455055681346
"Cc1cc(OCC(=O)Nc2ccccc2Cl)cc(C)c1Br
",4.73684,0.809034094902,1.897994018310154
"C[C@@H]1SCCN(c2ccc(OC(F)F)cn2)[C@@H]1C
",3.0132,0.836776071645,3.6104454709883695
"COc1ccc(C(=O)/C=C/c2csc(-c3cccs3)n2)cc1
",4.7763,0.478036143432,2.2345228764175253
"CCc1n[nH]c(SCC(=O)N(C)c2nc3ccccc3s2)n1
",2.7319,0.723088700117,2.6861695110329102
"CC(=O)Oc1ccc2c3c(ccc(C(C)=O)c13)CC2
",3.0663,0.464153225122,2.3823032250920058
"CN(C)C(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2)n1
",2.4927,0.782431363241,2.150872109006281
"C[C@@H](O)C[C@H]1CCC[NH+]1CCC(=O)N(C)CCC#N
",-0.43322,0.6829807176710001,5.011366623824772
"COc1ccc(F)c(-c2nc(COc3ccc(C(N)=O)cc3)c(C)o2)c1
",3.47562,0.714557474771,2.1159388677566007
"COc1cc(NC(=O)NCCS(=O)(=O)N2CCCC2)c2ncccc2c1
",1.7905,0.803817362813,2.3025885331227034
"Cc1ccc(NC(=O)CN2C(=O)S/C(=C\C=C\c3ccc(N(C)C)cc3)C2=O)cc1
",4.29222,0.675840664062,2.32453502174918
"C[C@@H](CNC(=O)c1ccncc1Cl)C[NH+]1CCCC1
",0.7796,0.852261901621,4.144805860597723
"O=[N+]([O-])c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4ccco4)O[C@H]3[C@H](O)[C@@H]2O)cc1
",1.1275,0.599591042973,3.95427169956006
"CCS(=O)(=O)C[C@H](C)N(C)C(=O)c1ccc(Br)cc1
",2.3443,0.821708132701,2.7230446298284914
"C=CCN(Cc1cccs1)C(=O)[C@H](C)[NH+]1CCCN(C(=O)CC)CC1
",1.1784,0.747859430188,4.305978467986285
"Cc1ccc(CN(c2ccc(C(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1
",3.58732,0.769491585395,1.9556931683157543
"O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1
",1.3673,0.7226443336660001,3.740324115151591
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCC#Cc1ccccc1
",1.6405,0.729775938278,2.94775102135093
"NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)c2ccccc21
",1.7426,0.932606512757,2.7512648219151714
"COCc1nc(CN2CCOC[C@@H]2C2CC2)cs1
",1.9003,0.821716233867,3.1143255975029893
"CCCc1nc(C)c(C(=O)NCCNC(=O)c2cccs2)s1
",2.62532,0.7606692142370001,2.265780429147055
"O=C(CCSc1ccc(F)cc1)NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
",1.1205,0.469074475625,3.2179961663698453
"C[C@@H]1CCC[C@@H]1NC(=O)c1cn(C)nc1-c1cccs1
",3.067,0.93247788616,3.031815670347408
"CCCC(=O)N1CCc2[nH]nc(C(=O)NCc3ccc4c(c3)OCO4)c2C1
",1.7532,0.842146795592,2.4936934174593226
"CC[C@@H](COC)NC(=O)NC[C@H]1CCC[NH+]1CC
",-0.2222,0.610844148971,4.80191910629217
"Cc1ccc(Cl)cc1NC(=O)N[C@@H]1CCS(=O)(=O)C1
",1.95702,0.8815042616600001,2.5120756830829283
"O=C(CSc1nnc2sc3ccccc3n12)Nc1ccccc1Cl
",4.3282,0.5175240522160001,2.1386886281658413
"CC[C@H](C)[C@H](O)C[NH2+]Cc1ncc(-c2ccccc2)s1
",2.2805,0.8236124111550001,3.95111283633931
"CCCCC(=O)Nc1cccc(N2CCCC2=O)c1
",2.9421,0.876434899988,1.8097130460886195
"Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)Cc2cccc(Cl)c2)c1
",2.59404,0.722866337571,1.9771161191197864
"O=C1C[NH+](C[C@@H](O)c2ccccc2Cl)CCN1
",-0.6119,0.70335973426,4.439677742221628
"NC(=O)c1cc(NC(=O)NC2(c3ccc(Cl)cc3)CC2)ccc1F
",3.3888,0.776117228259,2.206486650143864
"CCc1c(C)nn([C@@H](C)C(=O)NN)c1C
",0.61324,0.444112430901,2.9277486157587784
"CN1C(=O)c2cc(Cl)ccc2N[C@@H]1c1ccc(N2CCOCC2)cc1
",3.3729,0.877441097386,2.770781230172924
"COc1ccc(N2CCN(Cc3cn4cc(C)ccc4[nH+]3)CC2)cc1
",2.39262,0.733380510293,3.0373686228995096
"O=C(NCc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1
",3.221,0.7626559238259999,1.9371302369703545
"CCOC(=O)N1CCC[C@H](C(=O)N(C)[C@@H]2CCc3ccccc3C2)C1
",2.8708,0.840596052772,2.982216093740812
"Cc1ccc(N(CC(=O)N(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
",2.41762,0.832120333467,1.9649525673036283
"CC(C)(C)OC(=O)N1CCC[C@H]1CSc1nc2ccc([N+](=O)[O-])cc2[nH]1
",3.9627,0.473850976291,2.9950633296137887
"CCO[C@@H](CC)C(=O)NC[C@@](C)(O)c1ccc(F)cc1F
",2.1036,0.813933825316,3.23591837971434
"C[C@H]1COC[C@@H](C)N1C(=O)CN1C(=O)CSc2ccccc21
",1.7611,0.83925968575,3.2950190399003336
"CC/C([O-])=N/C(=N)Nc1nc(C)c2cc(C)cc(C)c2n1
",2.07053,0.654144122352,3.3916735799463393
"COc1ccc(C(=O)OCC(=O)C(C)(C)C)c(OC)c1
",2.4758,0.7747111003880001,1.9331541117920172
"O=[N+]([O-])c1ccc(-c2nc(N3CCc4ccccc4C3)cs2)cc1
",4.2810000000000015,0.5068997073120001,2.2887928039900185
"CS[C@@H]1CC[C@H](NC(=O)c2cc(C)ccc2N2CCCC2)C1
",3.60912,0.896912889526,3.0249593802051913
"C[C@@H]1CCCN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)C1
",4.3464,0.574704615317,2.6478894027671167
"C[C@@H]1CCCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)C1
",2.8653,0.8276869625900001,2.9382922809931014
"CCOC(=O)Nc1nn(C[NH+]2CCC[C@H]2C2CCCCC2)c(=S)s1
",2.8275900000000003,0.7762717273499999,4.470423437615236
"CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1nc2ccccc2[nH]1
",3.2342,0.632480699664,2.6257385712189194
"COc1ccc([C@@H](NC(=O)Cc2ccc(C)s2)C2CCOCC2)cc1
",3.89172,0.8232409440330001,2.75011007632677
"COc1ccc(C)cc1[C@@H](C)[C@@H](C)Br
",3.89052,0.721870637516,2.8682376660316287
"CCn1nccc1[C@H]([NH3+])C(C)(C)N1CCOCC1
",0.2968,0.858836995215,3.806004035372812
"O=C(NCCCN1CC[NH2+]CC1)c1ccccc1O
",-0.6089,0.647647711407,3.0204665659021384
"[O-]c1nc(-c2ccncc2)nc2c1C[NH+](Cc1ccncc1)CC2
",0.1484,0.762517397035,4.262085604053473
"Cc1noc(C)c1[C@H](C)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
",2.10454,0.901560277237,2.94838100392858
"COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c(C)cc1C
",3.93118,0.651508197563,2.329248415060474
"CN(C)c1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2[O-])o1
",1.7937,0.799225924905,3.12294956393584
"CC(=O)Nc1cc(Cl)ccc1NC(=O)c1cc(C(N)=O)cs1
",2.7111,0.795240917411,2.208466434109834
"Clc1ccc([C@@H]2C[NH2+]CC[C@@]23CCOC3)cc1
",1.7974,0.816238230319,4.803536313140985
"Cn1cnc(CNC(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)n1
",1.9033,0.818983808865,3.0535505906284417
"O=C(CNC(=O)Nc1ccn(Cc2ccccc2)n1)NC1CC1
",1.3315,0.759920296644,2.044820192554253
"C[NH+](C)C[C@](C)(O)C[NH2+][C@H]1CCCCc2ccccc21
",-0.087,0.667470469094,4.798769126102178
"COCC[NH+]1CCN(C(=O)c2cn(CCc3ccccc3)nn2)CC1
",-0.4921,0.765014635668,3.3482811624147875
"CCc1nc(COc2cccc([N+](=O)[O-])c2)n[nH]1
",1.8543,0.647516210013,2.383952077575625
"Cc1n[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)[O-])n1
",-0.99248,0.719281919515,3.736141960452223
"C1CC[C@@H]([C@H]2CCC[C@@H]2[NH2+]C[C@@H]2CCCO2)[NH2+]C1
",0.0134,0.750067877793,5.614309790969991
"Br[C@H]1CCCC[C@H]1Cc1nccs1
",3.6393,0.7203125461830001,3.4374323375154026
"O=S(=O)(CCCF)/N=C(\[O-])CSc1ccc(F)cc1
",1.366,0.4378739685450001,3.20938237547718
"COc1ccc(C[NH2+]C(C)(C)c2nc(C)c(C)s2)cc1OC(F)F
",3.36864,0.810692963824,3.3056692536941608
"C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)N3CCNC(=O)C3)cc2[N+](=O)[O-])C1
",1.6491,0.6585506569080001,3.154133919075502
"COC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc3c(cc21)OCCO3
",0.8884,0.619967186629,3.2533961644421803
"O=C(Nc1ccccc1-c1ccccc1)N(Cc1ccco1)C[C@@H]1CCCO1
",5.1597,0.621520097254,2.5741493551557006
"O=C1N=C([O-])/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1cccc(Cl)c1
",4.0481,0.588369796704,2.8001960659865155
"O=C(CCn1cnc2ccccc2c1=O)N[C@H]1CCc2c(O)cccc21
",2.2959,0.7581770873899999,2.697176868075326
"Cc1cc(F)ccc1NC(=O)CNc1ccccc1[N+](=O)[O-]
",3.09292,0.648224539313,1.8455427771110935
"C[NH+](C)C1(CNC(=O)N[C@@H]2C[C@@H]2c2ccccc2F)CCOCC1
",0.6745,0.7536457079790001,4.154789382923125
"C[C@@H](NC(=O)[C@@H]1CCCS1)c1ccc(-c2cccnc2)cc1
",3.8214,0.904060868543,2.960255190644752
"Cc1c(N)nnc(Cc2[nH+]ccn2C)c1C
",0.41904,0.8106644357439999,4.234192531292388
"CCCC(=O)Nc1cccc(CNC(=O)C[NH+]2CCC(C)CC2)c1
",1.3562,0.713525643458,3.1803185505963523
"C[NH+]1CCC(N(Cc2ccco2)C(=O)NCc2ccco2)CC1
",1.2615,0.88254139221,3.4427124480599414
"CCOC(=O)C1(C)CCN(C(=O)C2C3CC4CC(C3)CC2C4)CC1
",3.2505,0.732903176115,3.818322040762968
"CC(=O)N1CCCc2cc(S(=O)(=O)N(C)c3ccc(C)cc3)ccc21
",3.11922,0.835948287102,2.1468539117619265
"Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)c3cnn4c3N[C@@H](C)C[C@@H]4C(F)(F)F)C[C@H]21
",2.38432,0.716206964423,4.616011902808261
"O=C(NCCC1=CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
",3.7758,0.720353385517,2.7571237704920293
"CC(=O)NCc1ccc(C(=O)CSc2cc(Cl)ccc2Cl)s1
",4.666,0.564479760418,2.301662323138837
"C[C@H](O)Cc1cn(C2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)nn1
",1.2216,0.812525708522,3.9653842421049954
"Cc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]32)ccc1S(N)(=O)=O
",2.04712,0.908765773696,2.917809281123944
"COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(N(C)C)cc3)cs2)cc1
",3.6512,0.604743860649,1.9836495369058424
"COC(=O)OCCc1ccc(O)c(O)c1
",1.4233,0.591052534229,2.1238145446950973
"Cc1cccc(COc2ccc(C[NH3+])nc2)n1
",1.10592,0.8664977745450001,2.775384949187494
"CC(C)C1CCC([NH2+][C@H](C)Cn2ncc3ccccc3c2=O)CC1
",2.5632,0.914977601638,3.7167193590722736
"CCOC(=O)c1c(/C=C/C(=O)N(C)C2(C#N)CCC2)c(C)n(CC)c1C
",3.21942,0.56965118179,2.9689411951492786
"Nc1ccc(C(=O)Nc2ccccc2N)cc1
",2.1033,0.6898214569969999,1.5659252356867093
"CC(C)[C@@H]1CN(C(=O)NCc2ccc(Cl)cc2)CCC(=O)N1CC1CC1
",3.5185,0.8334611683069999,2.83245179115225
"C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)Sc1ccccc1
",0.988,0.35702054119800003,3.910201968270785
"COc1ccccc1-n1nc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2c1=O
",4.6654,0.479631380001,2.157426357780551
"Cc1cc(COC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)on1
",4.15312,0.6902575568880001,3.3882573403475345
"[NH3+][C@@H](Cc1ccc(F)cc1)c1ccc(Cl)s1
",3.0663,0.863965452581,3.171974623190767
"O=C(NNc1cccc([N+](=O)[O-])c1)Nc1ccc(SC(F)F)cc1
",4.0581,0.397830703586,2.304285616848801
"CC[C@H](C)Nc1ncnc(N[C@H](C)c2ccccc2)c1[N+](=O)[O-]
",3.7683,0.578921199645,2.978846125662597
"COc1cccc(CN(C)C(=O)NCc2ccc([N+](=O)[O-])cc2)c1
",2.945,0.646078845211,1.8988351002012696
"CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(C)cc1)S(C)(=O)=O
",4.485119999999998,0.723536040254,2.612235197745658
"CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1
",1.8392,0.7763697388840001,2.1568859268199887
"Cc1nc(C)c(CNC(=O)N2C[C@@H](c3ccccc3C)OC[C@@H]2C)s1
",3.73996,0.882019916368,3.360210995458812
"COc1ccc(C(=O)Nc2ccccc2C(C)C)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1
",4.7375,0.667498481319,2.891523359458583
"CC[NH+](CC)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1
",2.40972,0.8313431090189999,3.468487718428697
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(Br)o1)CC2)c1cccs1
",4.0109,0.646908567176,2.5386858515612585
"CC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)o2)c1
",3.0857,0.630792823302,3.3507623109330695
"Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2)nc2ncccn12
",4.46234,0.556736573465,2.3451300823304884
"CN(CCc1ccccn1)C(=O)C(=O)Nc1ccc(-c2nccs2)cc1
",2.8447,0.699711721894,2.346126104848276
"C[C@H]1C[C@H](C)CN(C(=O)CCNC(=O)c2ccco2)C1
",1.904,0.920252513269,2.848313356871408
"Cc1ccc(-c2noc(-c3ccc(NC[C@@H]4CCCO4)nc3)n2)cc1
",3.69792,0.7445233203630001,2.672259088800784
"CC[C@H](C)Oc1ccc([C@]2(CC)Nc3ccccc3C(=O)N2CC)cc1
",5.0145,0.761059399254,3.3475059159142795
"CCc1ccc(C(=O)Nc2sccc2C(=O)NCc2ccncc2)cc1
",3.8878,0.673443589142,2.0247808740790454
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2c(c1O)OC(C)(C)C2
",3.5196,0.7178820203399999,3.149060300132893
"NC(=O)[C@H]1CN(Cn2cnc3cc(F)c(F)cc32)CCO1
",0.4581,0.911277519153,3.146043171142922
"Cc1ccc([C@@H](C)[NH+]2CCC(CC[NH3+])CC2)cc1F
",1.12202,0.8291848708830001,4.690809489044746
"CC(C)CS(=O)(=O)Cc1cc(F)ccc1N
",1.9787,0.8294317085230001,2.3468023215021785
"Nc1cccc2oc(NC[C@@H]3CCOC3)nc12
",1.8584,0.796602183986,3.148553652759915
"CC(C)C[C@](C)(O)CNC/C(Cl)=C/Cl
",2.6921,0.744459486589,3.7722336566114962
"CCc1ccc(/C=N\N2CCN(c3ccc(C)cc3)CC2)cc1
",3.71352,0.7793390845360001,2.0405579130427203
"CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@@H](C)C2CC2)cc1
",2.3471,0.7711749825,2.858715473788393
"c1cnn(CC2CCN(c3ccc(-c4nc(C5CC5)no4)cn3)CC2)c1
",3.1221,0.694623085783,2.589827091861263
"CC[C@@H](CO)Nc1cc(C)c(N)c[nH+]1
",0.57412,0.671664602429,4.43392981045765
"C[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)C[NH+]3CCCCCCC3)cc2)C1
",2.7379,0.739910082499,3.5231824104538165
"C[C@@H](NC(=O)[C@H]1CC(=O)N(C2CC2)C1)c1cccc(F)c1
",2.0138,0.926542143641,2.7745088590625766
"C[C@@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)n1cccn1
",4.1451,0.8795101358390001,2.7989818127215003
"CC(C)c1nnc(NC(=O)NCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)s1
",3.7838,0.591951087572,2.2546698698422616
"CCOc1ccccc1NC(=O)c1ccccc1OCC
",3.7363,0.853986528316,1.5426828512014
"CC1(C)CC(=O)C2(Cc3ccccc3N3CCC[C@H]32)C(=O)C1
",3.1561,0.6807597929960001,3.6320634940626952
"N#Cc1csc(C(=O)Nc2ccccc2NC(=O)C[C@@H]2C=CCC2)c1
",4.16688,0.762528232298,2.9969389224806164
"Cc1cn2c(=O)c(C(=O)N(C)C[C@H]3CCCO3)cnc2s1
",1.31542,0.867229645723,3.137834044676169
"CC[C@H](O)C[NH+]1CCC(NC(=O)C[C@@H]2C=CCC2)CC1
",0.2771,0.627044209293,4.672716075205707
"COC(=O)c1ccc(OC(=O)c2cc(SC)ccc2Cl)cc1
",4.0677,0.460757140004,1.9048883004402235
"Cc1cc(F)c(N)cc1S(=O)(=O)NCCc1ncn[nH]1
",0.35542,0.7049807051800001,2.573604466720109
"CS(=O)(=O)c1ccc(C2CC([O-])C2)cc1
",0.6964,0.7570276673999999,2.5538808111116094
"CN1C[C@@]2(CC[NH+](Cc3ccc(-c4cc[nH]n4)o3)C2)OC1=O
",0.2791,0.873982399033,5.525305376948726
"CC(C)N(CCS(C)(=O)=O)C(=O)NC[C@@H]1CCC(C)(C)c2ccccc21
",3.3062,0.8088520175020001,3.2007323406028
"CCN(Cc1ccccc1NCC(=O)Nc1ccc(Cl)cc1C)C(C)=O
",4.0674199999999985,0.740363279341,2.072410258694431
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)Nc1ccc2c(c1)OCO2
",4.1636,0.8686908407899999,2.5387863273980638
"O=C(NCCCO)[C@@H]1CCC[NH2+]1
",-1.7892,0.466734649598,4.411761826897332
"Cc1ccc(CNC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1F
",1.58372,0.892838147396,2.034650487384658
"COc1ccc(NC(=S)/[NH+]=N/c2c(O)[nH]c3ccccc23)cc1
",2.4434,0.439604092439,3.106648164582225
"Cc1ccc(NC(=O)C(C)(C)C)c(F)c1
",3.11872,0.746230784513,1.7877212844843908
"C[C@@H](C(=O)Nc1ccc(C[C@H]2NC(=O)NC2=O)cc1)C1CC1
",1.4217,0.726235522632,3.01396968465484
"CC(C)c1nnc(SCC(=O)Nc2ccccc2C(N)=O)n1C
",1.7682,0.790024826186,2.0902628498969134
"CCOC(=O)c1sc(NC(=O)[C@@H]2CCO[C@@H]2C)cc1C
",2.59672,0.865288317989,3.3804064837445367
"CN(C)C(=O)CCNC(=O)NCc1ccc(-n2ccnc2)nc1
",0.5448,0.829518231425,2.3636022581809346
"CC(C)N(Cc1cnn(C)c1)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F
",3.239,0.829036405564,3.2292391566787817
"COc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2Cl)cc1
",3.7659,0.667503444978,1.8065622644999664
"CON(C)S(=O)(=O)c1ccc(NC(=O)c2cc(C)ccc2C)cc1
",2.7376400000000003,0.838857076405,1.9495236915639842
"CCc1cc(NCc2cccc(N(C)C)c2)nc(-c2ccncc2)n1
",3.7791,0.721660307074,2.3082493130997186
"CSc1nc([O-])c(C(=O)N[C@@H](C)c2ccccc2C)cc1C#N
",2.5482,0.8705823222429999,3.242458228508577
"Cc1c(OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)cccc1[N+](=O)[O-]
",2.68652,0.624396628191,2.907251903246676
"Cc1c(NCC(=O)N[C@H](C)c2ccccc2)cccc1C(N)=O
",2.38322,0.7659739619760001,2.2679079881239623
"Cn1ccc(NC(=O)CC2(O)CCCCC2)n1
",1.4439,0.84409604822,2.5535713895328644
"CCC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Sc2ccc(Cl)cc2)C1
",1.4467,0.8732620053419999,4.591685060168112
"Cc1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)C[C@@H](C)O2
",2.40512,0.780496772325,2.6914929397296987
"C=CCNC(=O)NC(=O)C[NH+]1CCC[C@H](C(C)(C)C)CC1
",0.7293,0.681277940485,4.522348353687733
"NC(=O)NCCNC(=O)c1nc(C2CC2)n2ccccc12
",0.6098,0.7151632582870001,2.427890817303096
"Cc1ccc(-c2ncc(C[NH+]3CCCC[C@H]3c3nnc4n3CCCC4)s2)cc1
",3.3564199999999995,0.7243038628790001,4.214661256016858
"COc1cc(/C=C/C([O-])=N/c2nc(C)n[nH]2)ccc1OC(F)F
",1.82682,0.650514979318,3.355202753743064
"CN(C)C(=O)Sc1ccc(CNC2(C(N)=O)CCCC2)cc1
",2.3480000000000003,0.8172088136229999,2.6196880482334155
"Cc1ccc(C[NH+]2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1
",2.79662,0.761883327198,3.3336042393378644
"O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl
",5.1784,0.62759402703,1.7585131961344924
"C[C@@H]1CCC[C@H]([NH+]2CCC(N[C@@H](CO)c3ccc(Cl)cc3)CC2)C1
",2.589,0.760363790112,4.448602156531077
"N#Cc1csc(C[NH2+]Cc2ccc(Br)s2)c1
",2.70738,0.921747905435,3.8717825890607074
"CN(CC1CC1)C(=O)CN1CCN(C(=O)c2ccncc2)CC1
",0.7078,0.816577448513,2.112258352855489
"Cc1cccn2c(=O)c(/C=C(\C#N)c3nc4ccccc4s3)c(N3C[C@@H](C)O[C@H](C)C3)nc12
",4.2904,0.409380940359,3.573144779428945
"Cc1nn(C)c(Oc2cccnc2)c1C[NH+]1C[C@H](C)CC[C@@H]1C
",2.11912,0.943391539592,4.4929788142208364
"Cc1ccc[nH+]c1N[C@@H](c1cccnc1)c1cc(Cl)c2cccnc2c1O
",4.3128199999999985,0.532414383632,3.76110003867454
"N/C(CCCCNC(=O)N[C@@H]1CCOC1)=N/O
",-0.0088,0.178129041495,2.9576581142983773
"O=C(Oc1ccccc1)c1ccc(-n2cncn2)nc1
",1.8815,0.537819219702,2.030941610254541
"CCc1cccc(S(=O)(=O)NCc2cccc(C#N)c2)c1
",2.59918,0.919863307055,1.9266741289067468
"Cc1ocnc1CNC(=O)N[C@H](C)c1cn(-c2ccccc2)nn1
",2.12412,0.7510583544239999,3.2120067779194104
"COc1cc(F)cc(CNC(=O)c2cc(C(C)=O)cn2C)c1
",2.3054,0.8636941987540001,2.175586434109833
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](CCOc2ccccc2C)C1
",1.86792,0.818809185381,4.188443962201059
"C[C@H]1CC(C(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)C[C@H](C)O1
",4.9873,0.720988527151,3.1869642851952515
"COc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)cc1F
",2.8528,0.631150004912,2.3803351605997034
"N#Cc1ccc(OC2CCC(NC(=O)c3cnoc3-c3ccccc3)CC2)nc1
",3.72828,0.6942643752509999,2.5961512563628557
"O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2
",4.25,0.631560587455,3.10669338575258
"COc1ccc([C@@H]2CC(=O)N(C)c3ccccc3S2(=O)=O)cc1OC
",2.5853,0.838023348035,2.877075377330113
"COc1ccc(Cl)cc1CN(C)Cc1nccn1C(F)F
",3.5722,0.796177646621,2.4248640448353527
"CC(C)CCO[C@H]1CCN(C(=O)C2CCN(C(=O)c3ccccc3)CC2)C1
",3.2024,0.758910430748,2.5593860757144236
"COc1ccc([C@H]2CCC[NH+]2Cc2nc(-c3ccoc3)no2)cc1
",2.2582,0.7806338716060001,4.209816946494598
"Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)NC[C@@H]1CCCO1
",0.8406,0.729482663177,2.9799593274096754
"COc1cccc(CN2CCC[C@@]3(CCN(C(=O)C4CCC4)C3)C2=O)c1
",2.8364,0.8276717052770001,3.181196961863708
"Cc1cc(C(=O)Nc2ccc3c(C)n[nH]c3c2)no1
",2.42004,0.737099575627,2.3535156101911845
"c1cc(CN2CCSCC2)ncc1C[NH2+]C1CC1
",0.8562,0.869324774403,3.4806836407959785
"C[NH+](C)C1([C@H](N)Cc2ccc(F)cc2Cl)CCCC1
",1.8062,0.874431917139,3.9738247955089645
"O=C1NC(=S)S/C1=C\c1cn(CCOc2ccc(F)cc2)c2ccccc12
",4.3482,0.4911647222300001,2.373196376039205
"CCN1CC[C@@H]([NH2+]CCC2Cc3ccccc3C2)[C@H](C)C1
",2.0852,0.882547711972,4.0310047019986115
"CONC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1
",2.2925,0.8668513504240001,3.246950095885921
"CC1=NN2C(=[NH2+])/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N=C2S1
",2.05264,0.811763401363,3.2518090387610985
"O=C(NC12CC3CC(CC(C3)C1)C2)c1cnc2ccccc2n1
",3.3284,0.908898155713,3.4739095527332093
"C#CCN(CC#C)C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
",3.0226,0.758234199766,2.7108765777075607
"Cc1nnc(Cn2cnc(-c3ccccc3)c2-c2c(C)cccc2C)o1
",4.57366,0.519896171913,2.423705181771353
"CC[NH2+][C@@H](c1ccc(Cl)cc1)[C@@H]1CN2CCC[C@@H]2CO1
",1.8276,0.924344948851,4.2350153059304185
"C[C@@H](Nc1ccc(Oc2ccccc2Cl)cc1)C(=O)NC(=O)NC1CC1
",3.9209,0.6926419154000001,2.4504484718687944
"C[NH+](C)CCN(Cc1ccc(Cl)cc1)C(=O)NCc1cccc2cccnc12
",2.7445,0.640309954358,2.8796413908165093
"CCc1ccc(C2=CCN(C(=O)c3cccc(OCC(N)=O)c3)CC2)cc1
",3.0426,0.846526447569,2.162039048751108
"Cc1cccc2[nH]c([C@H]3CCCN(C(=O)c4cccc(CO)n4)C3)nc12
",2.77842,0.756417788872,2.8943590219214816
"Cc1ccc2nc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1
",3.89882,0.396606363234,2.552252548854243
"O=C(Cc1cc(-c2ccccc2)on1)NCc1ccc2c(c1)OCO2
",2.9292,0.768485058893,2.095334396259801
"CC(=O)N(C)c1cccc(NC(=O)CCc2nc(C(C)C)no2)c1
",2.747,0.8748937067,2.321659377416593
"O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(c2nc3ccccc3s2)CC1
",3.7734,0.5571398982460001,2.8234657509328636
"O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1nc2ccccc2[nH]1
",1.056,0.832667695941,3.970392517486871
"Cc1cc(C(=O)N2CCC(CNC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)CC2)no1
",2.62136,0.7718797235250001,2.878664813315295
"COc1ccc(-c2nc(CSc3nc([O-])cc(-c4cccnc4)n3)c(C)o2)c(OC)c1
",3.88512,0.305316563271,2.867615198848725
"O=C(NC1CCC(O)CC1)N[C@@H]1CCc2c(O)cccc21
",1.9822,0.6756147225650001,2.8185689990438347
"CC[C@H](C(=O)OC)N(C(=O)[C@H]1CCCS1)c1ccccc1
",2.8668,0.7788760637469999,3.3630425415694334
"Cc1noc(C)c1[C@H](C)C(=O)Nc1cccc(CN2C[C@H](C)O[C@H](C)C2)c1
",3.64284,0.846179873958,3.3270951805998163
"N#Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2ccc(Cl)cc2)cc1
",2.68208,0.5811467159870001,2.588824078387262
"CCC[NH+]1CCN(c2ccccc2CN2CC[NH+](C[C@H]3CCOC3)CC2)CC1
",-0.4615,0.686763287153,4.804619605387399
"O=C(NCCc1ccc(Cl)cc1)C(=O)Nc1ccon1
",1.6254,0.8463762189849999,2.1261457549056075
"CSCC[C@H](NC(=O)N[C@@H]1CCCCC1(C)C)C(=O)[O-]
",1.126,0.7802173942820001,3.791573430131483
"CC[C@@H](c1ccccc1)c1nc2ccccc2n1C[C@H](O)CC
",4.3491,0.704114436269,2.863998573215044
"Cc1ccc(SC[C@H](O)[C@H]2CCc3cccnc32)cc1
",3.57302,0.850496100694,3.2230919093534105
"CS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
",2.7829,0.740608369828,2.5104472232098143
"Cc1cccc([C@@H](C)CNC(=O)c2cnc3sccn3c2=O)c1
",2.59792,0.798802577757,2.8055661575026605
"O=C(C[C@@H](O)c1ccccc1)N1CCN(Cc2cccc(O)c2)CC1
",2.1601,0.8784226308499999,2.4306023840190782
"COc1ccc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1F
",2.9046,0.896785293848,2.0958280509112037
"O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)O[C@@H]1CCSC1
",4.2499,0.719866027298,2.9563943036908853
"C[C@@H]1SCCC[C@@H]1N[C@@H]1CC[NH+]2CCC[C@H]12
",0.6797,0.752799373663,5.889447587990824
"CC(C)/C=C/C(=O)N1CCC(=O)N(Cc2cccc(F)c2)CC1
",2.5988,0.7986015345199999,2.354110686435373
"CCc1nsc(Oc2ccc(C#N)cc2OC)n1
",2.77308,0.841181042908,2.510896873955716
"C[C@H](CNC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1)CN1CCOCC1
",2.5243,0.724682175729,3.4417103276586536
"O=C(CCc1cccc(F)c1)Nc1ccc(N2CCCC2)nc1
",3.3922,0.901925526228,1.8844456283125248
"C[C@@H](C(=O)N1c2ccccc2C[C@@H]1C)N1CC[NH+](C2CCCC2)CC1
",1.4958,0.910257927869,4.203915281173098
"CC(C)[NH+]1C[C@@H](C)[C@@H](NCc2cccc(OCC#N)c2)C1
",0.99018,0.832268776489,4.354910257707653
"CCNC(=O)N1CCc2ccc(NC(=O)N[C@H]3CC[C@H](C)C[C@@H]3C)cc21
",3.7248,0.748349504254,3.3147157156016407
"C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)NC(=O)NC1CCCCC1
",3.3757,0.763913684898,2.6176648680753267
"O=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc2nccnc2c1
",2.4045,0.450131020259,2.3517746311640657
"COc1cccc(CC(=O)N2CCN(Cc3cn(C)nc3C(C)C)CC2)c1
",2.439,0.78352250912,2.2948583505019897
"Cc1ccn2cc(-c3ccc(/C=N/NC(N)=[NH2+])cc3)[n+](C)c2c1
",-0.26348,0.278651282159,3.5502836782992766
"Nc1nc(Cl)cc(Cl)n1
",1.3656,0.594988675393,2.4489895456870947
"[NH3+]C1(CC(=O)N2CCN(c3ccc(Br)cn3)CC2)CCC1
",1.0474,0.894627196497,2.876454572192273
"C[C@@H](CC(=O)N(C)C[C@@H](O)C1CC1)c1cccc(C(F)(F)F)c1
",3.4283,0.850628215581,3.2018577271758377
"Cc1cc(C)cc(NC(=O)CSCc2noc(Cc3ccccc3)n2)c1
",4.14914,0.653174098723,2.1937648740790454
"CCCS(=O)(=O)N1CCC(COCc2ccc(C#N)cc2)CC1
",2.52668,0.7657794792039999,2.2573213114353727
"CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1cccnc1C
",4.58012,0.8553671585789999,3.044030795474768
"CC(C)CN(C(=O)C1CCCC1)[C@@H]1CCS(=O)(=O)C1
",1.8483,0.7979014067389999,2.883908819177604
"CNC(=O)Cc1csc(-c2cccc(Br)c2)n1
",2.8611,0.939812381408,2.0814060049174787
"Cc1nc2ccccc2c2oc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12
",4.90522,0.454917129681,2.2648385478948505
"Cc1ncccc1NC(=O)N1CCC[NH+](CC(=O)N(C)C)CC1
",-0.39928,0.825836082783,3.9536945265854992
"Cc1ccc(F)c(NC(=O)C(=O)N[C@H](C)c2nc(C)cs2)c1
",2.7149400000000004,0.8499544640760001,2.686740274259962
"O=C([O-])c1cn2ccccc2n1
",-0.3022,0.596657442485,2.8993904301861178
"COc1ccccc1CNC(=O)C(=O)c1ccc[nH]1
",1.5224,0.636649721096,2.167130994806568
"O=C(C1=C([O-])C(=O)N(CCC2=c3ccccc3=[NH+]C2)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1
",-0.1333,0.521391835357,3.9285103330489575
"O=C(/N=C1\N=N[C@H]([C@@H]2CCCO2)S1)c1ccccc1
",2.8869,0.826616057324,3.825145131378114
"C[C@@H](CNS(=O)(=O)Cc1ccc(F)c(Cl)c1)[S@@](C)=O
",1.6655,0.871211214584,3.4385657577517414
"C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
",1.5021,0.57515049976,3.0457351515855
"O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc2nccnc2c1
",4.7604,0.479506518549,2.7185771036575495
"CC[NH+](Cc1cc(F)ccc1Br)CC1CC[NH2+]CC1
",0.9664,0.813970286528,5.085354578546441
"CN(C)C(=O)CNC(=O)N1CCCC[C@@H]1CN1CCOCC1
",-0.0291,0.8149404074709999,2.7768991328207555
"COC(=O)c1cncc(C(=O)Nc2cccc(COC(C)C)c2)c1
",3.0455,0.815380268166,2.0441928499142428
"CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(N)=O
",1.4021,0.804915776084,3.1002036071202443
"CCCS(=O)(=O)/N=C(\[O-])[C@H](c1cccc(Cl)c1)C(C)C
",2.5782,0.59657904373,3.5131123351061517
"CSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2c(C)cc(C)cc21
",3.89226,0.554900728897,2.6911620369058418
"C[C@@H](Nc1ncc([N+](=O)[O-])c(N)n1)c1cccc(-n2cccn2)c1
",2.3258,0.5451287814169999,2.9909019382577924
"CCC[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccc(F)cc1)C2
",1.9339,0.8806070666500001,5.105366199395723
"CCN1C[C@@]2(CCCN(C(=O)C3([NH+]4CCCC4)CCCC3)C2)CCC1=O
",1.229,0.8305751288300001,4.8348799389946855
"O=S(=O)(/N=C(\[O-])CCCc1ccccc1)c1cccnc1
",1.5519999999999998,0.604119088342,2.6054813127398617
"COCC[NH2+][C@H](C)[C@H](C)Cc1nccs1
",0.92,0.716756305911,4.564975735228943
"O=C(NCCc1ccc(F)cc1)N(Cc1ccc(O)cc1)C1CC1
",3.448,0.835194419914,1.97100158227056
"CCCN[C@H](c1cccc(Cl)c1)[C@H]1C[NH+](C)CCN1C
",1.2094,0.861858403671,4.420790618548836
"Cc1nc(C[NH2+][C@@H](C)c2cccc(S(=O)(=O)N(C)C)c2)c(C)s1
",1.83484,0.866375191766,3.716659469203366
"Cc1cc([C@@H](C)NC(=O)Nc2cc(N3CCCC3=O)ccc2F)c(C)s1
",4.51354,0.789568727517,2.811415252690713
"O=C(CCc1c[nH]c2ccccc12)N1CCc2c(F)ccc(F)c2C1
",3.9636,0.743059263859,2.324810851561258
"CC[NH2+][C@H]1CCC[C@H]1CCN1c2ccccc2CC[C@@H]1C
",2.9698,0.8738054011149999,4.189376622296106
"CC(=O)Nc1c(C)cc(NC(=O)NCCc2ccc(F)cc2F)cc1C
",3.90424,0.7308308991310001,2.1192799770042896
"COc1ccc(CCn2cnc3c([nH]c4ccc(OC)cc43)c2=O)cc1
",3.1377,0.5928319756629999,2.1532621048482774
"C[C@H]1C[C@@H](C)C[NH+](CCCCNC(=O)C(=O)Nc2cccc(C#N)c2)C1
",0.95398,0.531021946241,4.243379150796583
"CCNc1cc2c([nH+]n1)CCN(C(=O)c1c(C)noc1C)C2
",1.13084,0.930173213259,3.5986022653753427
"Cc1noc(CSc2nc(C3CC3)nc3ccccc23)n1
",3.49092,0.530342601491,2.4264171387171634
"CC1(C)CO[C@@H](c2ccccc2)CN1CC(=O)Nc1sccc1C#N
",3.4103800000000004,0.894273969875,3.13579374371572
"Cc1cc(C)c(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)[nH]1
",2.79914,0.88924963721,2.67059863654284
"CC[C@](C)(NC(=O)[C@H]1CNc2ccccc2O1)C(=O)[O-]
",-0.1057,0.82614491764,3.6934780921361448
"C[C@H](CSCc1ccc(O)cc1)C(=O)[O-]
",1.0114,0.823522048759,3.0922864711491678
"Cc1ccc(NC(=O)N2CCN(C(=O)c3cc[nH]n3)CC2)cc1
",1.70802,0.89229952157,2.3195572554913166
"CCN(CC1CC1)C(=O)NCCc1nc(C(F)(F)F)cs1
",3.1459,0.86274066596,2.595510017193304
"C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1
",3.1414,0.718546465523,2.6235628179432653
"O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccccc2)[nH]n1
",3.1656,0.749028342191,2.0831279909621614
"CO[C@]1(C)C[C@@H](NC(=O)Nc2c(F)cc(F)cc2F)C1(C)C
",3.429,0.878898700828,3.602481434013452
"CN/C(=[NH+]\C[C@H]1CCCO1)N(C)Cc1cccc(Cl)c1
",0.6068,0.643287485782,3.6532577327075564
"CC(C)NC(=O)c1ccccc1NC(=O)CN1CCOC[C@@H]1C
",1.484,0.870829926612,2.4981349112008844
"O=C(Cc1ccc(NC(=O)c2cc3cccnn3c2)cc1)Nc1ccccc1F
",3.9069,0.526363698273,2.2456138226201268
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)NNc1ccc(F)cc1
",1.0829,0.826051026329,2.600121492412537
"COc1ccc(C2=NO[C@H]([C@@H]3C=C(c4ccccc4)N=N3)N2)cc1OC
",3.1868,0.8852401110250001,3.817725518265784
"CCn1nc(C)c(NC(=O)N2CCc3cc(F)ccc3[C@@H]2C)c1C
",3.81014,0.882237982087,2.878750560224063
"CO[C@]1(C)C[C@H]([NH2+]Cc2ccc(Oc3cnccn3)cc2)C1(C)C
",2.5359,0.883562163091,4.157053636316792
"CC1=NN(c2cccc(F)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1
",3.6978,0.7852310430130001,2.249469313748916
"O=c1c2sccc2nc(N2CCC(O)CC2)n1Cc1cccc(C(F)(F)F)c1
",3.4862,0.703733390253,2.5107795018194303
"CCC(CC)C(=O)NC[C@@H](C)c1cccc(C)c1
",3.65092,0.7948810895110001,2.486614886236234
"CC(C)(C)C(=O)N1CCC(NC(=O)COCC[NH3+])CC1
",-0.6018,0.68927931595,2.894046564622206
"C#Cc1cccc(N(C)C(=O)CCO[C@H](C)CC(C)C)c1
",3.472,0.7030065765989999,3.030794464630881
"C[C@H](C(=O)NCCc1ncnn1C)c1ccc2ccccc2c1
",2.4307,0.7871868639149999,2.6866120746624222
"O=C1CCCN1Cc1ccccc1CNC(=O)N1CCCC1
",2.1144,0.929455164894,2.0417800879559884
"CS[C@@H]1CCC[C@H](NC(=O)Nc2ccccc2-n2nc(C)nc2C)C1
",3.67984,0.849615057508,3.3091237860485045
"CCCn1c(N)c(N[C@H](CO)C(C)C)c(=O)[nH]c1=O
",-0.0424,0.596085611729,3.0378424759823366
"COc1ccc(NC(=O)/C=C/C2=Cc3ccccc3OC2)c([N+](=O)[O-])c1
",3.5741,0.492196979327,2.4780623376965085
"COC(=O)CN(Cc1ccccc1C)C(=O)c1ccc(F)c(F)c1F
",3.22772,0.604214217856,2.1883709194345613
"CC(C)n1cnn(C[NH+]2CCC(CN3CCOCC3)CC2)c1=S
",0.5795899999999999,0.811414575061,3.9747243883584487
"Cn1c(SCc2ccccc2F)nnc1-c1ccccc1
",3.9135,0.661524358821,1.836448412361552
"COc1ccccc1NC(=O)[C@@H](C)S(C)(=O)=O
",1.0668,0.887044711928,2.274228114298378
"C[C@H](O)C[NH+](CCOc1ccc2c(c1)CCC(=O)N2)C1CCCCC1
",1.5485,0.707706132914,4.173724896557713
"COCCNC(=O)N1CCC[C@H](C)[C@H]1C
",1.4628,0.729872855573,2.9255599217741057
"CC(C)[NH+](Cc1ccc(S(=O)(=O)N2CCCC2)o1)C[C@@H]1CCCCO1
",1.4265,0.795573670524,4.098083482689892
"CC[NH2+][C@@H](C)[C@H](C)c1nc(CCC(F)(F)F)no1
",1.6398,0.858467943294,4.449208317142216
"Cc1cc(NC(=O)NCc2cn(C)nc2C(F)(F)F)c2ncccc2c1
",3.61722,0.7275267251369999,2.5702448740790445
"CCC[C@@H](C)[NH2+][C@H](c1cccc(C)c1)c1ccccn1
",3.23142,0.8434800894679999,3.7278375326955846
"C[C@@H]1CCCCN1C(=O)N[C@H]1CCN(c2ccccc2)C1
",2.8493,0.901043184115,2.703135849539596
"Cc1nc2cc(NC(=O)[C@H]3CCCN(c4ccc(-n5ccnc5)nn4)C3)ccc2s1
",3.43552,0.533782566932,3.0244276281330738
"Cn1ncc2c(=O)n(Cc3cnc(N)s3)nnc21
",-0.388,0.699897042957,2.867712258571101
"C[C@@](O)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2
",3.8451,0.646535268561,2.5839234869460785
"CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2S(=O)(=O)N(C)C)n1
",2.1529,0.803663848609,3.055576791152252
"COc1ccc(-n2c(=O)[nH]c3cc(C(=O)[O-])ccc3c2=O)cc1
",0.0511,0.756212553365,2.3984659748969115
"CSc1nnc([C@@H]2CCCN(C(=O)Nc3cccc(C(C)=O)c3)C2)n1C
",3.1511,0.648667073481,2.77530389863381
"CNC(=O)COc1ccccc1-c1noc(-c2ccc(S(=O)(=O)N(C)C)o2)n1
",1.3717,0.629764452474,2.535585059455564
"O=C1NCCN1[C@H]1CCCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
",2.6076,0.663549090396,3.0181737050893123
"C#CCn1/c(=N/C(=O)CCC)sc2cc(OC)c(OC)cc21
",2.5806,0.794376935642,2.618090065887891
"Cc1cc(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@H](C)O4)CC2)nc(C)[nH+]1
",1.69154,0.895790804075,3.891289457383927
"CC(C)(C)C(=O)N1CC[C@]2(C1)C(=O)Nc1ccccc12
",2.1549,0.789176463703,3.3674245945728116
"CC(=O)Nc1ccc2nc(C[NH+]3CCC[C@@H](C(=O)c4ccc(Cl)cc4C)C3)ccc2c1
",3.83282,0.5786149473100001,3.9149118045429088
"Cn1c(CSCCOc2cc(Cl)cc(Cl)c2)nnc1C1CC1
",4.3115,0.663080569095,2.5384848956482955
"CCc1ccc([C@H](CO)NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1
",2.2171,0.7249985215479999,2.5577274789752966
"O=c1cc(N2CCc3ccccc3C2)cnn1[C@H]1C=CCCC1
",3.0872,0.7904680142749999,3.1921154683275805
"Cc1nc2n(n1)C[C@H]([NH2+][C@@H](C)C(=O)N1CCc3ccccc3C1)CC2
",0.43812,0.900077923448,4.1344037427115605
"COCCN1C(N)=[NH+]C[C@@]1(C)c1ccc(O)c(OC)c1
",-1.0267,0.6754271946029999,3.8998633418352715
"CNc1ncc(F)c(-c2cnn(C)c2)n1
",1.0579,0.81034161935,2.583337514408312
"CCOc1ccccc1OCCSc1nnc2n1CCCCC2
",3.5743,0.5584970545310001,2.2042485965032466
"CC(=O)C1=C(C)C(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)=N[C@H]1C
",1.1368,0.711753111197,3.3247718019881507
"COC[C@@H](O)C[NH+]1CCC(NC(=O)C[C@H]2CCc3ccccc32)CC1
",0.2773,0.679529212892,4.198076819634636
"Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2ccc(OC(F)F)cc2)c(C)c1
",3.84684,0.7460655587010001,2.621568337288465
"O=C([O-])C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
",0.1556,0.748477778678,3.916552422468389
"CC(C)[NH2+]Cc1ccc(-c2ccc(F)c(F)c2)s1
",3.1651,0.8645377757080001,3.134166502914992
"CC[C@H](c1ccncc1)[NH+](C)Cc1csc([N+](=O)[O-])c1
",2.2173,0.657524296229,4.414310884343936
"CCOc1ccc(-c2noc(CCC(=O)NC3[C@@H](C)CCC[C@@H]3C)n2)cc1
",4.0088,0.767372756177,3.0548325143269857
"CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3cccc(Cl)c3)CC(=O)N21
",5.1051,0.398483556363,3.2391226337496986
"Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1Br
",1.45812,0.8622961189380001,2.8658141952226845
"CN/C([S-])=[NH+]/N=C/c1c(OC)ccc2ccccc12
",0.3852,0.375974169983,3.411830994806569
"O=C(CCn1cnc2sccc2c1=O)Nc1ccccc1Oc1ccccc1
",4.2791,0.510655623816,2.1197651431617253
"Cc1ccc(/C=C/S(=O)(=O)N[C@@H](C)c2cn(C)nc2C)cc1
",2.68824,0.917422890086,2.8976195050291924
"COc1cccc(-n2c(N3CCC[C@@H](C(=O)NCc4cccs4)C3)nc3ccsc3c2=O)c1
",4.0501,0.434206236899,3.002903250932864
"CC1CCN(c2ccc(NC(=O)COc3cccc(-n4cnnn4)c3)cc2)CC1
",2.9161,0.688321980892,2.1993302608877414
"Cn1ccc(C(=O)NCCCn2cc[nH+]c2)cc1=O
",-0.179,0.7831451545899999,3.4266181742937487
"Cc1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1F
",4.6295199999999985,0.674533816164,2.7665806298032223
"COC(=O)c1ccc(C[NH2+]Cc2cccnc2OC)nc1
",0.5354,0.800213056402,3.1118466973552463
"O=C([O-])Cn1c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc2ccccc21
",3.127,0.531007758525,2.664317573873958
"Cn1nccc1C[NH+]1CCC[C@@H](n2nnc3cc(F)ccc32)C1
",0.7239,0.788254660411,4.423824541276833
"COc1ccc(OCC(C)(C)C(=O)[O-])c(CC[NH3+])c1
",-0.3655,0.756942131469,3.273152110945332
"Cc1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
",2.90262,0.651884017578,1.7053439527202556
"CCCCOCCCN1CC(=O)N2[C@@H](C)c3[nH]c4ccccc4c3C[C@@H]2C1=O
",3.0312,0.7393902557500001,3.3366146665821947
"CC[C@H]1CCc2sc(C(=O)NC3COC3)cc2C1
",2.3916,0.911439733668,2.9880470036986035
"CC1(C)SC(=S)N(c2ccccc2)[C@H]1/[N+]([O-])=C/c1ccccc1
",4.2588,0.262890515524,3.1356456841298783
"O=C(OC1CCC1)[C@@H]1C[C@H]1c1ccccc1F
",3.0249,0.743134841117,2.8548671652985504
"O=C(Nc1ccccc1N1CCCCC1)c1cnc(Cl)c(Cl)c1
",4.631,0.78478565713,1.978985926819988
"C[C@@H]1Sc2c(Br)cccc2[C@H]([NH2+]C2CC2)[C@@H]1C
",3.3463,0.869295258434,4.926993181944413
"Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3\N=C(c4ccccc4)OC3=O)c2)cc1
",4.10722,0.339868881337,2.2697302044734333
"Fc1ccc(OCC2=NN3[C@@H]([C@H]4C=c5ccccc5=[NH+]4)NN[C@H]3S2)cc1
",-1.1526,0.668405952449,4.859372094838841
"O=C(COc1ccc(C(=O)[O-])nc1)Nc1ccccc1F
",0.6017,0.8863279358089999,2.28191246006711
"CNC(=O)[C@H](C)CN(C)CC1=NS(=O)(=O)c2ccccc2N1
",0.5132,0.840007852107,3.348616428106116
"COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Cl)cc1
",3.1468,0.7692241434489999,1.9100243672709
"Cc1cc(C)cc(CCNC(=O)CNC(=O)NCc2ccc(F)cc2)c1
",2.6006400000000003,0.710873137156,1.9576014599589195
"CC(C)=CC[C@H](C(=O)[O-])c1ccccc1
",1.8764,0.7052536982529999,3.091914988972807
"CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H](C(=O)NC4CC4)C3)cc2)cc1
",3.9157,0.629437377453,2.6321900553227358
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)N(C)CCC(=O)[O-]
",-1.6803,0.7135994285889999,5.366970328838547
"C[C@@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@H](C)[C@H](C)c1ccc(Cl)cc1
",3.8745,0.722333688752,3.5777031596440865
"CCc1ccc(C(=O)Nc2nc3c(cc2C#N)CCC3)cc1[N+](=O)[O-]
",3.16488,0.6714609690000001,2.4807351922206
"COC(=O)CNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1
",-0.0758,0.745758573231,2.4292650321953566
"CO[C@@H](C(=O)NNC(=O)Cc1c[nH]c2ccccc12)c1ccccc1
",2.2455,0.62598116056,2.5528196917113863
"C=CCN1C(N)=[NH+]C[C@H]1c1cccc(F)c1
",-0.2363,0.713923039405,3.953266930883076
"O=C1NCCN(Cc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1
",3.9387,0.688508831403,2.4165534330055625
"Cc1noc(C)c1CCC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
",3.50654,0.761916631636,2.804183637306096
"C[C@H]1C[NH+]2CCC[C@@H]2CN1c1cc(Cl)ccc1C(=O)[O-]
",-0.0407,0.8572028965360001,5.107488146021363
"CCN(C[C@@H](C)C#N)C(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1
",3.29958,0.864298334133,3.1168101335141127
"C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O
",4.13,0.626695249732,3.6704945633205264
"CC(C)NC(=O)C(=O)N1CCN(C(=O)C[NH+]2CCc3sccc3C2)CC1
",-1.1155,0.6885709635699999,3.9592885140184246
"Nc1nc2ccccc2nc1N1CCC(C(=O)[O-])CC1
",0.1783,0.857963999578,2.6194137710999392
"Cc1ccc([O-])c(CN(Cc2ccccc2)Cc2nccs2)[nH+]1
",2.54162,0.698431639812,3.531123240252824
"CC(C)[C@@H](C(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1
",3.5228,0.8164808894460001,2.7083169937904974
"CC(C)(NC(=O)c1ccc(Br)nc1)C(N)=O
",0.8378,0.8200582787190001,2.3941363874362427
"Cc1nc(C2(NC(=O)NC3[C@H](C)CCC[C@H]3C)CCCC2)no1
",3.27122,0.880554671277,3.660023640455496
"CCN1C(=O)N=C(N)[C@@H]1c1ccc(Cl)cc1
",2.1938,0.859868192162,3.0437260217921662
"CC(C)[C@H](C)n1c(SCC(=O)[O-])nc2cc(Br)cnc21
",2.2528,0.769683701314,3.6211316868236167
"CCOC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)N[C@H]1c1ccc(Cl)cc1
",3.9639,0.686585165505,2.828647586662916
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2cc(Cl)ccc2F)cc1
",3.91722,0.868117144346,2.464351230172925
"CCCC[C@@H]1CN(c2cccc(C)c2)C(=O)CN1C(=O)CN1CCOC1=O
",2.18122,0.7687548542899999,3.0370956319476647
"Cc1nc(C)c(C(=O)N2CCCCCCC2)s1
",3.16624,0.7580294590369999,1.965144466455941
"CCC[C@@H](C[NH3+])C(=O)N[C@@H](CO)C(C)C
",-0.2223,0.56944671444,3.8653021933861713
"COC(=O)c1c(CC(=O)Nc2ccc3[nH]c(-c4ccccc4Cl)nc3c2)[nH]c(C(C)=O)c1C
",4.69022,0.269942081797,2.5653529183078185
"O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(F)cc1
",3.8467,0.760950343293,2.537526061351468
"CC/C=C(/C)C(=O)Nc1ccc(C)c(S(=O)(=O)NC2CC2)c1C
",3.03894,0.7753323786920001,2.5475816393042248
"CC(C)COc1ncc(CNC(=O)c2cnc3sccn3c2=O)cc1Cl
",2.7692,0.692725763492,2.6409413967344726
"Cn1ncc2c1CCC[C@@H]2NC(=O)NCC1(c2ccccc2F)CC1
",2.9676,0.8887042706910001,3.0604960189053187
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1cc(F)cc2cccnc12
",2.8344,0.768067141114,3.1045746473297435
"Cc1ccc2c(c1)=[NH+][C@@H](S[C@H](C(=O)N1CCOCC1)c1ccccc1)[NH+]=2
",-1.97408,0.698122801284,4.2931896883062715
"CCN(C)c1ccc(C(=O)OCc2nnc(-c3cccc(C)c3)o2)cc1
",3.85812,0.608296738561,2.1759579717921422
"COc1ccc(OCC(=O)N[C@@H](C)c2ccc(F)c(F)c2)cc1
",3.2296,0.874548385681,2.179024334277809
"Cc1cn2c(=O)c(C(=O)N[C@@H](CCO)C3CC3)cnc2s1
",0.95522,0.873983265033,3.262495232465588
"Cc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nn1
",2.40082,0.8536772030940001,1.9622310494944504
"O=C(COc1ccccc1)Oc1ccc(NC(=O)c2ccccc2)cc1
",3.9233,0.523933283811,1.5998100562652802
"Cc1cccnc1NC(=O)[C@H]1CC(c2c(F)cccc2F)=NO1
",2.79992,0.940620000985,2.907723080579583
"Cc1cc(NC(=O)CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)no1
",2.78942,0.3766203183599999,2.6021454292780484
"CCCC[C@@H](NC(N)=O)C(=O)N1CCC[C@H](c2ccn[nH]2)C1
",1.3428,0.746486639049,3.269656012605049
"COc1cc(CNC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)ccn1
",1.3216,0.901985946196,3.786318389243366
"COc1ccc2oc(C(=O)N[C@@H]3CCCCNC3=O)c(C)c2c1
",2.14832,0.91216945324,2.7342329030647896
"O=C(NC1CC1)c1ccc(NC(=O)c2nsc3ccccc23)cc1
",3.4408,0.749891157262,1.9995518675351691
"COc1ccc(C)cc1CNCCc1ncn(C)n1
",1.46442,0.8069888405239999,2.3869591999347737
"CC(C)(C(=O)Cc1cc[nH+]c(N)c1)[NH+]1CCCC1
",-0.3482,0.793798993251,5.077673579838068
"CC[C@@H]1CCc2c(sc(=O)n2CN2CCN(Cc3ccncc3)CC2)C1
",2.595,0.8068540308419999,3.0909493620024513
"Cc1cc(NC(=O)NC[C@@H](O)CN2CCOCC2)cnc1Cl
",0.8580200000000001,0.708751010457,2.8241212171880012
"COc1cc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1OC
",4.3089,0.313739874656,3.184177000769989
"C[C@@H]1C[NH+](CC2(C(=O)[O-])CCCC2)C[C@H]1C
",-0.5326,0.7296567884199999,5.253953429435697
"Cn1ncc2c1CCC[C@@H]2NC(=O)NCc1ccoc1
",1.8899,0.9029901703,3.0633384949580096
"COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)C(C)C
",3.6365,0.6693722546459999,2.3530344714729665
"CC[C@H](Cc1ccc(C)cc1)NC(=O)NCC(=O)NC1CC1
",1.89392,0.724186652146,2.45873966896362
"Cn1cc(C[NH+]2CCC(Sc3ccc(Cl)cc3)CC2)c(-c2cccnc2)n1
",3.4751,0.69741213558,3.508133946258665
"Cc1nc(-c2ccc(CNC(=O)c3ccccc3)o2)cs1
",3.64152,0.778756867875,1.994194692311112
"CCOC(=O)C[C@@H](C)CNC(=O)Nc1ccc(F)c(C#N)c1
",2.40818,0.7896352642199999,2.7019387357984237
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2cnn(-c3ccccc3F)c2)c1
",3.1805,0.550931272975,2.1659936622771494
"O=C(NCCCn1cc[nH+]c1)N1CCC[NH+](Cc2ccc(F)cc2)CC1
",0.3318,0.732536486735,4.555621021921482
"CC(C)n1ncc2cc(C(=O)NCCNC(=O)c3ccco3)cnc21
",1.765,0.670212019659,2.3795240422438138
"CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)[nH]1
",3.62816,0.807864998898,2.2634178909891998
"COc1ccc(-c2csc(Nc3ccc(N(C)C)cc3)n2)cc1OC
",4.6369,0.667105673706,1.9845556782134783
"Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NS(=O)(=O)N2CCCC2)cc1
",3.12442,0.863498678847,3.0609747817452337
"COc1cc(NC(=O)C2CCN(C3=NC=NC4=NC=N[C@@H]43)CC2)cc(OC)c1
",1.6037,0.862264915335,3.5289499318213373
"CCc1noc([C@H](C)SC2=N[C@H](C)CS2)n1
",2.9175,0.825822380439,4.142042520344787
"Cc1ccc(CC(=O)N[C@H]2COc3ccccc32)cc1O
",2.49302,0.908620380128,2.5695989990438357
"Cc1nc(C)n([C@H]2CCC[C@@](CO)([NH2+]C3CC3)C2)n1
",0.46694,0.848400390741,4.759058924660305
"CCc1ccc([C@H](CN[C@@H]2CCOC2)[NH+](C)C)cc1
",0.8131,0.8070675834119999,3.9566501680081534
"C#CC[C@H](OC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1)c1ccccn1
",4.119,0.438821942463,3.79570840284231
"Cn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3
",2.4097,0.678715615969,2.631900255898392
"CC(C)N1C(=O)NC(=N)[C@@]12CCC[C@@H](C)CC2
",2.73627,0.719860778731,4.401605102438643
"C[C@H]1CCC(=O)N(C[C@H](CS)C(C)(C)C)CC1
",3.2271,0.757759294894,3.517317549913935
"Cc1cccc(OCC(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c1C
",1.81144,0.811766958225,3.829783153249848
"Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccs2)N(CCN2CCOCC2)C3=O)cc1
",3.3240199999999995,0.690914355496,2.9541598476442044
"NC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2
",2.9064,0.90555072966,3.9370666209450063
"Fc1cccc([C@@H]2CN(Cc3ccccc3N3CCOCC3)CCO2)c1
",3.2358,0.8264654301119999,2.6544474454979032
"Cc1cccc(C[S@](=O)Cc2ccc(C(=O)N3CCCC3)cc2)c1
",3.67992,0.809154692495,2.5246837009963343
"COc1ccc(CCN2C(=O)CC[C@@H](C(=O)[O-])[C@@H]2c2ccc(Cl)cc2)cc1OC
",2.6295,0.69061528905,3.2034464878852016
"C[C@H](Cc1c(Cl)cccc1Cl)[NH2+][C@@H]1CCCN(c2cccnn2)C1
",2.9468,0.876989612165,3.960299022899517
"O=C(Nc1ccn(Cc2ccccn2)n1)N1CCCC[C@@H]1CO
",1.7051,0.906530738027,2.801474531608463
"C[C@@H](NC(=O)[C@@H](C)N1CC[NH+](CCCO)CC1)c1ccc2ccccc2c1
",0.9884,0.690991005705,3.898509237603707
"C[C@@H](c1ccccc1F)N(C)C(=O)Nc1cncc2ccccc12
",4.5988,0.731642789874,2.643809404321141
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1
",1.1795,0.819084943727,4.446963480194958
"Cc1ccsc1[C@@H]1CC(c2cccc(F)c2)=NN1C(=O)c1ccco1
",4.78012,0.649453419115,3.0375273840190777
"Cn1cnn(-c2ccc(NC(=O)N3CCC[C@@H]4CCC[C@H]43)cc2)c1=O
",2.3674,0.912038358935,3.2086191273269438
"Cc1ccccc1CNC(=O)[C@H](C)SC1=NCCS1
",2.83572,0.921700602514,2.8301468862387478
"C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1
",2.0134,0.6260458496060001,2.884089285467025
"C[C@@](CO)([NH2+]Cc1ccn(-c2ccccc2)n1)C1CC1
",1.0967,0.837968811339,3.7086569229909583
"C[C@H](O)CN(C)S(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
",3.1174,0.850827151991,2.3836018127214995
"Cc1nccn1Cc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)cc1
",2.74582,0.939375266752,4.025981544194769
"CNC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)c(C)c1
",2.56482,0.662672345977,2.0464565109019173
"CC[C@@H](NC(=O)[C@@H]1C[C@@H]1C)c1nc(C(F)(F)F)cs1
",3.3852,0.905954978246,3.5452735469016954
"Cc1n[nH]c(SCC(=O)NC2(C)Cc3ccccc3C2)n1
",1.87892,0.851410457728,2.9921882358167853
"O=C(OC[C@@H]1CCCO1)c1nc2ccccc2nc1NCc1ccco1
",3.1707,0.6714532987559999,2.8422390538895126
"CC(C)c1nn(C)cc1C[NH+]1C[C@H]2CCCC[C@@H]2C1
",1.7484,0.8873126389820001,4.585491193649178
"COC[C@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2cnn(C)c2C)no1
",3.36924,0.614380324886,3.0677520357003636
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2c[nH]c3ccccc23)cc1
",3.0284,0.667764401811,2.7250864417466563
"CCCCOC(=O)[C@H](C)NC(=O)c1sc2ncn(C)c(=O)c2c1C
",1.76502,0.637243168344,2.8619096027200275
"C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
",2.1458,0.801374582977,3.190540320406956
"CCNC(=O)CN(C)c1nc(Cl)ncc1Br
",1.4648,0.8643530073540001,2.6798211050442173
"O=C(Nc1ccc[nH+]c1N1CCCC1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
",2.2148,0.7351900492929999,3.0295156310008418
"O=[N+]([O-])c1ccc(C[NH+]2CCC(c3nnc(-c4ccco4)o3)CC2)cc1
",2.2003,0.557876175545,3.512596088653944
"CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)c1c(C)noc1C
",2.80154,0.626472886094,3.026816163370915
"COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc(Cl)c1OC(C)C
",5.7653,0.491997188751,2.7636585516213508
"C[C@@H](C#N)Oc1ccc(C[NH+]2CC[C@H](C)[C@@H](n3ccnc3)C2)cc1
",1.83998,0.918611474808,4.77431769293688
"CC[NH2+][C@H]1CCCC[C@@H](Cc2ccc(O)cc2)C1
",2.4669,0.7886212722570001,3.801322370396656
"CC[C@@H]1CCC[C@@H](NC(=O)NC[C@@H](c2ccco2)[NH+](C)C)C1
",1.7332,0.755220183395,4.201365975452272
"CCc1c(C)sc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(N)=O
",4.87852,0.575424158683,2.1908264346334523
"COCC1CC[NH+](Cc2cc(C#N)cs2)CC1
",1.06108,0.8804351842970001,4.1930813385124575
"COC(=O)CCCN(C)C(=O)c1ccc(Br)o1
",2.0673,0.784823778152,2.2590976855194853
"COc1ccc(CNC(=O)c2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1
",2.9188,0.674955113352,2.0240187879829445
"Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCC(C1CC1)C1CC1
",3.93334,0.820721269093,2.5108648090736274
"CNC(=O)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1
",2.6473,0.942289550158,2.1752417636682453
"CCc1ccc(NC(=O)Nc2ccccc2O)cc1
",3.5986,0.716239255064,1.5908617640373386
"CC(=O)N[C@@H]1[C@H](c2ccccc2)Nc2ncnn2[C@@H]1c1ccccc1
",2.539,0.7711885308759999,3.623022604569627
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1nc2ccccc2s1
",3.1410400000000003,0.556948583043,3.275243587174033
"C[C@@H]1CCCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)C1
",2.5479,0.712211468733,2.8277248680753266
"O=C(Cc1c[nH]c2ccccc12)N1CC[NH+](C[C@H]2CCOC2)CC1
",0.474,0.8750362689040001,3.852803047173732
"OCCN(Cc1ccccc1)c1cnc2ccccc2n1
",2.6287,0.777223657191,2.041343372293211
"COc1ccc(NC(=O)Cn2ncc3ccc(OC)c(OC)c3c2=O)cc1OC
",2.0696,0.651824195818,2.1929794514357543
"CCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)CCc1ccc3c(c1)OCO3)CC2
",1.6821,0.636585022006,3.8554647405460094
"Cc1ccc(-c2nc(CNS(=O)(=O)N3CCOCC3)co2)cc1
",1.31662,0.899242493717,2.3604915212255837
"CCO[C@H](C)c1noc(CNc2cccc(Cl)c2Cl)n1
",4.086,0.837308938132,2.94912545971739
"Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C)cc1
",3.49854,0.663897264015,1.7379265185359642
"COc1ccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)C[C@H]3C=CCC3)CC2)cc1
",4.2805,0.626318537938,3.1204672758182124
"CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(c2ccccc2)c2nc(C)cs2)cc1
",3.39532,0.573428181619,2.3912196248904114
"CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+][C@H](C(N)=O)c2ccccc2)C1
",1.4235,0.851978920485,3.702813776156376
"CCOc1cc(C=O)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
",3.0252,0.264256792003,2.044859003743065
"O=c1onc(-c2ccccc2)n1CCn1cccn1
",1.4,0.714781417837,2.333276690777262
"Cc1cc(NC(=O)C(=O)NCC(C)(C)c2ccccc2)ccc1-n1cnnn1
",2.00322,0.664772473396,2.385247466765877
"Cc1cncc(NC(=O)N[C@@H](C)c2ccc(OC(C)C)cc2)c1
",4.05992,0.842615532067,2.4922308246624234
"CCCCCNC(=O)C(=O)N1CC[C@H](C)c2ccccc21
",2.8332,0.679173717851,2.7403860655366654
"CC[C@H](NC(=O)c1cc(CC(C)C)n[nH]1)c1c(C)nn(C)c1C
",2.83964,0.85387161293,3.24842497788823
"Cc1ccccc1-c1nnc(SCCCc2cnn(C)c2)n1C
",3.24892,0.5066801826,2.3123446680787296
"CCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1Br
",4.7262,0.712205933775,1.8180538339658945
"CS[C@@H](C)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1
",1.2172,0.823143841799,4.509378703760088
"O=C(O[C@H](c1ccccc1)c1nccs1)c1ccnc(Cl)c1
",4.1379,0.512283189566,2.7904593607984243
"C[C@H](OC(=O)COc1ccc2c(c1)CCC(=O)N2)c1nccs1
",2.7110000000000003,0.8479879274519999,2.9773414452917937
"Cc1cc(-c2csc(NC(=O)c3cccnc3)n2)ccc1F
",3.90492,0.7711558390950001,1.9942046758680758
"COc1ccc2c(c1)[C@@H](O)C[C@@H](C)N2
",1.9327,0.7198851283300001,3.1164472934104865
"O=C([O-])Cc1ccc(CBr)cc1
",0.8739,0.73111529868,2.581287015953292
"CCN(C(=O)COc1ccc(C(C)=O)cc1OC)c1ccccc1
",3.3297,0.71880351464,1.8765407259188365
"COc1ccc(C)cc1NC(=O)[C@H]1CCC[NH+]1Cc1ccc(-c2cccnc2)o1
",2.84462,0.672083255131,3.934852592891307
"CCc1cc(N)cc(C)c1NC(=O)c1ccc(Cl)cc1
",4.0453199999999985,0.8069853925660001,1.879287823363466
"COc1ccc(CN(C(=O)[C@H](C)Oc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
",2.8175,0.6829280132760001,2.9064926417313544
"C[C@H]1C[C@@](O)(C2(C#N)CCC(C(C)(C)C)CC2)CCO1
",3.66268,0.7752571457330001,4.1748324044904574
"CC[NH+]1CCN(Cc2ccc(CNS(N)(=O)=O)cc2)CC1
",-1.2999,0.644972494187,3.397227192792013
"C[C@@]1(c2ccccc2)Nc2ncc(Br)cc2NC1=O
",3.1235,0.8381469862119999,3.001893040084901
"O=C(NCCNC(=O)c1cccc2ncccc12)c1cccnc1
",1.7896,0.707089921901,1.9068545622317783
"Cc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c2ccccc2n1
",3.3949199999999995,0.84922717677,2.726105151162264
"CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N(C)c2cccc(C)c2)c1
",3.31072,0.714592434752,2.1523128954523507
"Cc1c(C(=O)NC[C@H](C)C[NH+]2CCCC2)cnn1-c1ccccc1
",1.22532,0.848343333046,3.758879687618407
"Cc1cscc1C(=O)Nc1cc2c(cc1N)OCO2
",2.61972,0.824340707356,2.5425027896783625
"CC[C@@H](CCO)CNC(=O)Cc1ccc(Cl)cc1
",2.4073,0.798800015906,2.41284834306512
"COc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
",2.3878,0.776911580101,1.8135872857214557
"CCOc1ccc(CNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1
",2.71652,0.859762130909,2.025611643309814
"CCN(CC)c1ccc(C(=O)N[C@H](C(N)=O)c2ccccc2)cn1
",1.8842,0.818084562802,2.5905436820276333
"C[C@H]1[NH2+]CC[C@@H]1C(=O)NC[C@@H]1CCC[NH+](C)C1
",-2.0009,0.558514058492,5.935403895536583
"Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCCN2CC[NH+](C)CC2)C3=O)o1
",1.42652,0.676785811015,4.108281942882424
"O=C([O-])Cn1c(SCCOc2ccccc2Cl)nc2ccccc21
",2.6107,0.476348062322,2.419664242117108
"C#Cc1cccc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(F)c(F)c2)c1
",2.7312,0.433627870081,2.793684483459941
"CC(C)Oc1ccc([C@H](C)NC(=O)NCCc2nc3ccccc3[nH]2)cc1
",3.953,0.571983916373,2.561596065724414
"Cc1ccc(CNC(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)s1
",2.49352,0.723543596199,2.614071810615462
"COc1ccc(CC[NH+]2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1
",1.8541,0.8341417376010001,2.943781489463662
"CCc1cccc(C)c1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC
",2.43332,0.7416572066789999,2.5661835193790647
"COc1cc(-c2n[nH]cc2C[NH+]2CCSCC2)cc(OC)c1OC
",1.2342,0.8304973594920001,3.866976616699049
"Cc1cc(C(=O)Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1[N+](=O)[O-]
",4.3174199999999985,0.364198058636,2.2562246585095598
"C[C@@H](C(=O)N(C)C)n1ccnc1C[NH3+]
",-0.7258,0.7251930865199999,3.860528770956611
"CC(=O)NCC(=O)NCC(=O)N[C@@H]1C[C@@H]1C
",-1.2367,0.5791785579909999,2.8316317511140188
"COCC[C@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",1.766,0.800382107984,2.725012350692188
"CC[C@H]([NH2+]C)[C@@](C)(CC)N1CCOCC1
",0.4591,0.736707127241,4.517104387064912
"O=C(COc1ccc(Cl)cc1)NC1CC[NH+](Cc2ccccc2)CC1
",2.0825,0.8324813535009999,2.959111299401089
"CCn1nc(C)c(NC(=O)NC(C)(C)C[NH+](C)Cc2ccccc2)c1C
",2.13484,0.7125858736499999,3.6399646297221313
"CC[C@H](NC(=O)NCCc1c[nH]c2cccc(C)c12)c1c(C)nn(C)c1C
",3.81966,0.600345920115,3.057681340449688
"CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)ccc2OC)cc1
",3.90579,0.477564265791,2.30880827952034
"Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C)c1
",2.18776,0.633727461967,2.4962016736579784
"N#Cc1ccc(OC[C@H](O)CN2CCOCC2)cc1
",0.6301800000000001,0.85830834344,2.4492082382201
"O=C([O-])C[NH+](C1CCCC1)[C@@H]1CCOC2(CCC2)C1
",-0.3345,0.785551666513,5.498953238927512
"Cc1ccc(Oc2nccnc2N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1
",3.83882,0.59641213475,2.825204385944758
"CC(C)CC[NH+]1CCSC(C)(C)C1
",1.4428,0.732892488032,5.133024139609503
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](N2CC[NH+](C)CC2)C1
",-3.9489,0.524118117457,6.0871794811741635
"CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",4.6831,0.617341866157,3.5309161698671097
"O=C(NC[C@H](O)c1cccc(OC(F)F)c1)c1cnns1
",1.6029,0.853150028737,2.9863852832680866
"CCOC(=O)c1ccc(NC(=S)N2CCC[C@@H](C#N)C2)cc1
",2.79568,0.678700698371,2.689226179967159
"COc1ccccc1CNC(=O)N1CCN([C@H](C)C(=O)NC2CC2)CC1
",1.1895,0.809082904038,2.4456516330911318
"CC(C)C[NH+]1CCCN(C(=O)c2ccc(Cn3cnnn3)cc2)CC1
",0.1082,0.858923490041,3.816206230172925
"CCOC[C@H]1CCN(C(=O)COc2cc(F)ccc2F)C1
",2.2286,0.810408327775,2.6056043184701725
"CCOc1cc(CNC(=O)/C=C/c2ccc(F)cc2)ccc1OC
",3.5626,0.771140853579,1.858383482723049
"O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)c(F)c1
",3.1627,0.736668191206,2.096473554703186
"CC[C@@]1(C(=O)[O-])CCC[NH+](Cc2ccc(C3CC3)cc2)C1
",0.889,0.887282042632,4.526961967905809
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2CC2)CC1
",1.9554,0.830567071204,2.1448077152326217
"CC[C@@H]1CCCCN1C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O
",2.11638,0.827088021322,3.1314396991421694
"CC(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
",3.4967,0.4727559154300001,2.4536253095979657
"Cc1ccc(-n2cnnc2SCc2nc(N)nc(N(C)C)n2)c(C)c1
",2.00964,0.696736474409,2.6246758515612587
"CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)N1CCOC[C@@H]1C
",2.8463,0.918659350851,3.347765564599245
"CCOc1ccc(NC(=O)[C@H]2CCc3sc(NC(=O)c4ccccc4)nc32)cc1
",4.4626,0.604720437298,2.5755564539790448
"CCNC(=O)NC(=O)CN(Cc1ccccc1)c1ccccc1
",2.5389,0.8600955729449999,1.8935173953514572
"CCCCc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC)CC2)cc1
",1.5766,0.807952489981,3.4554130214079852
"COc1cccc(OC[C@H](C)O)c1
",1.4548,0.77332016121,2.1265774363128003
"Cc1cc(S(=O)(=O)[N-]c2ccc3ccccc3c2)c(C)s1
",4.91224,0.6592658838000001,3.1506178055690666
"[O-]C1=NC(=S)S/C1=C/c1ccccc1OCc1ccc(F)cc1
",3.5361,0.777410956039,2.6833859268199878
"COc1ccc([C@@H]([NH2+]CCN2CCN(C(C)=O)CC2)C(C)C)cc1
",1.1198,0.823430121348,3.359430938055185
"CC(C)N1CCO[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)C1
",2.8480000000000003,0.925080840252,3.186267382027816
"O=C(NC[C@@H]1CC[C@H](C(=O)[O-])O1)c1ccc(CO)cc1
",-0.7938,0.7687582330439999,3.2453641810472327
"CC(C)OCC[NH+]1CCN(c2ncnc3c2cnn3C)CC1
",-0.5068,0.8383706542910001,3.7885343461977454
"CCOC(=O)C1(C(=O)C2CC2)CC2(CCCCC2)C1
",3.2593,0.5685126151300001,3.2693431387042318
"COCC[C@@H](C)C(=O)N(C)Cc1ccc(O)cc1
",2.0232,0.845316213651,2.5310497370996567
"CC(C)C[NH+]1CCN(S(=O)(=O)c2cn(C)cn2)CC1
",-1.0347,0.8093232672120001,4.031737405062978
"CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1C(F)(F)F
",4.825,0.6769326229960001,2.188783856432469
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@@H](c1ccccc1)C(C)C
",3.90844,0.880402186964,3.0642020175678284
"CC(=O)NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
",0.58282,0.565376993401,2.1844892148377646
"CC(C)Oc1cncc(C(=O)NCC(C)(C)c2ccncc2)c1
",2.9714,0.8815789131139999,2.392698186435372
"Cc1nc(NC(=O)[C@H](C)Sc2nnc(C)n2N)sc1C
",1.49296,0.661753998032,2.9335496355415653
"C[NH+]1CCC(Cc2noc(Cn3ccc(=O)[nH]c3=O)n2)CC1
",-1.5649,0.7539941544550001,3.8009914890548884
"COc1ccc(OC)c(/C=C/C(=O)N(C)Cc2ccccc2Br)c1
",4.1381,0.669735811972,2.1051448590990898
"O=C(NCCC1=CCCCC1)C1CCN(C(=O)Cc2ccccc2)CC1
",3.4744,0.778002360282,2.1086398133502997
"C[C@@H](Sc1nnnn1C1CC1)c1nnc(-c2ccc(F)cc2)o1
",3.0504,0.656391784196,2.9015778089281583
"CS(=O)(=O)[C@@H](c1ccccc1)c1ccncc1
",2.2156,0.837393144599,2.6320600373753003
"Cc1csc([C@@H](C)NC(=O)N[C@H](C)c2oc3ccc(F)cc3c2C)n1
",4.76664,0.672454270851,3.2863395286647363
"COc1cc(CCNC(=O)c2cc3ccccc3[nH]2)ccc1C
",3.4574199999999995,0.741989255487,1.916669842903904
"CCOc1cc2c(cc1OCC)C[NH+](Cc1nc(-c3ccsc3)no1)CC2
",2.7367,0.673090316024,3.884548993808988
"COc1cc(CNc2ccncc2[N+](=O)[O-])cc(Br)c1OC
",3.3816,0.609393379195,2.2674055766066807
"O=C(NCC1(O)CCOCC1)c1ccc(Cl)cc1O
",1.3169,0.7912483869570001,2.3573618607959257
"C[C@@H]1CN([C@@H](C#N)c2ccc(Cl)cc2)CCO1
",2.62538,0.807121752361,3.0816758191447047
"C[C@@H](Sc1ccccc1F)C(=O)NC(=O)NC1CC1
",2.2945,0.834520573827,2.4901987600060056
"CC[C@@H](C(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2)N1CCOCC1
",0.1073,0.807247793777,3.2815330813403767
"C[NH+](C)CCOc1ccc(CN2CCOC[C@H]2C#N)cc1
",-0.06572,0.8209676201980001,3.7958328451976815
"CC(C)(C(=O)N1CC[NH+](C2CC2)CC1)c1cccc(C#N)c1
",0.72538,0.909337581984,3.7246724114112206
"CCCN1C(=O)CCc2cc(NC(=O)NCC(=O)NC(C)C)ccc21
",2.0219,0.739518959797,2.2094124401900217
"C=CCS/C(=N\c1ccccc1)Nc1ccccc1
",4.7054,0.47147369074,2.368015701766275
"O=S(=O)(NCC1CCN(c2nsc3ccccc23)CC1)c1ccccc1F
",3.6303,0.685891893271,2.354844896749265
"COc1ccccc1N1C(=O)/C(=C\NN2CCCCC2)C([O-])=NC1=S
",0.9599,0.646396121249,3.016999015158225
"CCC(=O)N(c1nnc(SCc2nc(CC)no2)s1)C1CC1
",2.6812,0.563725085721,2.8064682703381205
"O=C(NN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S)[C@@H]1CC(=O)N(c2ccccc2)C1
",2.8803,0.308255447065,3.0020048133152955
"CCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
",3.4298,0.539358932949,2.7137492094873394
"CC(C)N(CCC#N)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1
",3.00868,0.767345903133,2.684378228508576
"N#Cc1c(N)nc2c(c1[C@@H]1CCOC1)CCCCCC2
",2.69838,0.848272091305,3.2389554710853314
"Cc1n[nH]c(C)c1[C@H]1CCC[NH+]1CC(=O)Nc1ccc2c(c1)OCCCO2
",1.54634,0.768807382938,4.248591486124417
"Cc1ccc(CCC(=O)NCc2ccc(Cn3ccnc3)cc2)o1
",3.08182,0.7178492479999999,2.1643376391548528
"C[C@@H](c1cc(Cl)ccc1Cl)n1nccc1NC(=O)[C@@H]1CCO[C@@H]1C
",4.1627,0.847468531294,3.679114031936658
"COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)on1
",1.3699,0.8369754786329999,2.3117504985580957
"CC(C)NC(=O)CCNC(=O)N1CCOc2ccccc2C1
",1.5053,0.894011697156,2.110522612769884
"CC[NH2+][C@@H](C(OC)OC)[C@H]1CCOC2(CCC2)C1
",0.9065,0.7310665518170001,5.119521157292344
"O=C(NCc1nc(C2CC2)cs1)N1CCc2ccc(Cl)cc2C1
",3.9418,0.8825366785459999,2.4746782345122966
"COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(c3ccccc3)N3CCCN23)cc1
",3.7663,0.514860732435,3.691191339433833
"COc1ccc(C(C)=O)cc1CN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O
",2.8822,0.550787977806,2.670551212475562
"O=C1Nc2ccccc2/C1=C\c1cccc(F)c1
",3.3184,0.746247305356,1.938402112382448
"CCn1cnnc1CNC(=O)c1cc(C2CC2)on1
",1.0934,0.8818864143449999,2.6598720204475943
"Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C[NH2+]C[C@H]1CCCO1
",3.3545199999999995,0.669028218959,3.370239321022924
"O=C1OC(c2cccs2)=N/C1=C\c1ccc([N+](=O)[O-])o1
",2.5938,0.373520840911,2.7212218682659306
"C=CCOc1ccc(C[NH+]2CCCN(c3cccnn3)CC2)cc1OC
",1.3452,0.7683568151540001,3.869986811395165
"CS(=O)(=O)[C@H]1CC[C@@H](OC(=O)COc2ccc(F)c(Cl)c2)C1
",2.3668,0.762988354683,3.1641250944909043
"Clc1ccc(OCc2nnnn2-c2ccccc2)c(Cl)c1
",3.5481,0.7197959494670001,1.932291035312371
"COc1ccc(NC(=O)COc2ccc(Br)cc2F)cc1OC
",3.6229,0.805538904998,1.7558270325892185
"O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCC1
",4.3187,0.759585142263,3.0520632924687385
"CC(C)(CCO)CNC(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1
",3.1696,0.7424755617800001,3.143825212201058
"CC[C@@H](NC(=O)N(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1)c1ccncc1
",4.6233,0.754813221754,3.5077842087523265
"Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3C)nc([O-])c2C#N)cc1
",3.43652,0.51869145837,2.5253056946139782
"Oc1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1
",2.9325,0.472059575187,2.614440660124137
"CC(C)C[C@@H]1CC[NH+](CC(=O)N(CCC#N)c2ccccc2)C1
",1.88418,0.840513449798,4.22236281205313
"Cc1cccc(-n2ccn(CN3CC[NH+](C4CCCC4)CC3)c2=S)c1
",2.41731,0.847015620482,3.797901815734072
"CCN(CC(=O)Nc1ccc2c(c1)NC(=O)CO2)c1ccccc1
",2.4825,0.8850951220409999,2.1572615665318238
"Cc1nc2ccc3nc(NC(=O)c4ccccc4F)sc3c2s1
",4.60582,0.552748609239,2.280576136610197
"O=C([O-])c1cc(SCc2nc3ccccc3s2)ccn1
",2.3471,0.692746465835,2.708066723773401
"COc1ccc(CC(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1
",0.2557,0.866583774156,2.32492680641633
"C[C@H]1CCc2c(F)cccc2[C@@H]1[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",3.0672,0.887460348407,5.405036902709769
"CCn1c(=O)c2ccccc2n2c(Cn3nc(Cl)c4ccccc43)nnc12
",3.1155,0.477129070793,2.5286141275184946
"COc1ccccc1[C@@H](C)NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.3087,0.8592899914579999,3.2418669933999755
"CNC(=O)[C@H](NC(=O)COc1ccc(C)cc1)c1ccc(F)c(F)c1
",2.25552,0.843319770567,2.4607556448886427
"CCOc1ccc(-n2ccnc(SCC(=O)Nc3ccccc3Cl)c2=O)cc1
",4.0154,0.568878193064,2.118518313893432
"COC(=O)c1cc(C)cs1
",1.84312,0.583675336144,2.232515520521668
"O=C(NCCN1C(=O)CCC1=O)c1cc([N+](=O)[O-])ccc1Cl
",1.127,0.501833866447,2.13741028026368
"CC(C)[NH+]1CCC[C@@H](CNC(=O)C2CCCCCC2)C1
",1.7763,0.7622706330619999,4.0004245772300004
"C[C@H](NC1CC(C)(C)[NH2+]C(C)(C)C1)c1nc2ccccc2n1C(F)F
",3.365,0.870318350432,3.9393115469150057
"Cc1ccc(CN(C)C[C@H]2CCCC(C)(C)[C@@H]2[NH3+])cc1
",2.86362,0.893003260759,3.4970842459822986
"COc1ccc(C(=O)NNc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1
",3.88684,0.508289924565,2.376533297589601
"CC[C@H]([NH2+]C[C@@H](C)N1CCc2ccccc21)C(=O)Nc1cc(C)on1
",1.71472,0.808844999118,3.962260514109177
"CN(C)c1nc(N)nc(CN2CCC[C@@H]2C[NH+]2CCCC2)n1
",-0.8371,0.7737462647139999,4.321485768765456
"O=C(OCc1nnc(-c2ccccc2)o1)[C@@H]1CCCc2ccccc21
",3.8999,0.654819244083,2.6126906896323843
"Cc1ccc2c(c1)[C@H]([NH2+]C[C@@H](O)C1CCCC1)CCCO2
",2.32322,0.894956227532,3.9689989012419917
"Cc1cccc([C@H](Cc2nc(C(C)(C)C)cs2)C(=O)[O-])c1
",2.8252200000000003,0.866480519839,3.2976049909466694
"CCCCC(=O)Nc1ccccc1C(=O)N(C)Cc1ccccc1
",4.0875,0.802729957707,1.7028036184696551
"O=C(CSc1nc([O-])c2c(n1)CC[NH+](Cc1ccccc1)C2)Nc1ccccc1
",1.4222,0.482924633724,3.8133169517166032
"CCc1cccc(C(=O)N2CCS[C@@H]3CCCC[C@@H]32)c1O
",3.4548,0.890104745414,3.3256053577363165
"CC(C)CCN1C(=O)c2cc3ccsc3n2C[C@@]1(C)C(=O)NCc1ccc(Cl)cc1
",4.9332,0.5615853268450001,3.1904260047564508
"O=C(c1cnccn1)N1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1
",1.0484,0.660737241094,2.2581381267508576
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC(=O)N2
",4.0208,0.835909890185,2.216902664748071
"CC1CC[NH+](Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2)C3=O)CC1
",3.3794,0.7890568187010001,3.6306041258592434
"COc1cc(C[NH+]2CC[C@@H](NC(=O)c3ccsc3)C2)cc(OC)c1
",1.3525,0.8385065172600001,4.060523103167075
"CC(C)COc1ccccc1-c1cc(COc2cccc(N)c2)n[nH]1
",4.2727,0.60566597822,2.380383928484335
"CC[NH2+][C@@H](COC(C)C)C1CCCCC1
",1.9436,0.722349194454,3.950455969943056
"CCOC[C@@H]1CCCN(C(=O)c2sc3cccc(F)c3c2C)C1
",4.23752,0.802723995263,2.7878302995144932
"CC(C)(CNC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2)c1ccncc1
",3.6346,0.872849048232,2.926613648141995
"C[C@@H](Oc1cccc(Br)c1)C(=O)N[C@H](C)c1nc2ccccc2o1
",4.235,0.680843055389,2.8948158535113606
"CC(C)[C@@H](c1ccccc1)[NH+](C)CCCS(C)(=O)=O
",1.3331,0.829374944525,4.008094662729118
"CCNC(=O)C[NH+]1CCCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1
",0.0168,0.6811227655600001,4.0717292372170535
"CC[NH2+][C@@H]1CCC[C@H](N2CC[C@H]([NH+](C)C)C2)C1
",-0.9003,0.686676851595,5.654768877525427
"CC(C)[NH+](Cc1csc(-c2cnn(C)c2)n1)C1CCOCC1
",1.5159,0.916572331457,4.1460044500841375
"CCCc1ncc(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)s1
",2.715,0.932330199471,3.057001660461241
"O=C(NC[C@@H](Cc1cccc(F)c1)N1CCCC1=O)c1cccnc1
",2.1842,0.878677190131,2.7409946917113857
"Cc1ccnc2c1nc(N)n2[C@H]1CC[NH+](C2CC2)C1
",0.31402,0.8337937046960001,4.753839911597896
"Cc1nnc2ccc(C(=O)N[C@@H](C)c3noc(Cc4ccccc4)n3)cn12
",2.50252,0.584953980813,2.942069861159748
"C[C@@H](NC(=O)N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCCO2
",2.4216,0.7426259258110001,2.831813995998578
"COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
",5.35777,0.279240511378,2.6701742864610623
"CN(C[C@H](O)c1c(F)cccc1F)OCc1ccccc1
",3.0618,0.821167056585,2.895218920816978
"O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1
",-1.1608,0.700725215156,3.419617778680678
"Cc1ccc(CN2CCC(N3CCO[C@H](C)C3)CC2)cc1[N+](=O)[O-]
",2.58832,0.624418896089,2.752733838710281
"CC[C@@H](Cc1ccccc1)NC(=O)c1cc(C)ccc1[N-]S(C)(=O)=O
",3.71092,0.795476393328,3.2852158455575395
"Cc1ccn2c(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cnc2c1
",1.98392,0.783806330653,2.235781298973297
"CC(C)c1nnc(CN2C[C@H](c3ccc(F)cc3)C[C@H]2C)o1
",3.7101,0.8390441276,3.229966682580235
"CC[C@@H](C(=O)N[C@H](C)c1cc(OC)c(OC)cc1F)c1ccccc1
",4.2139,0.784939184416,2.7452197962232643
"Nc1c(-c2ccccn2)nsc1C(=O)N1CCc2ccccc2C1
",2.9858,0.7728845770530001,2.441860056737271
"O=C(Nc1cccc(F)c1)c1csc(-c2cccs2)n1
",4.263,0.753248946101,1.9982102250996585
"CCSC[C@H](C)N(C)C(=O)c1ccc(C(F)(F)F)nc1
",3.314,0.8217014710349999,3.1327741638434516
"Cc1cc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)ccc1Cl
",3.28422,0.569196253533,2.0322368930121097
"NC(=S)[C@H]1CCCN1C(=O)N[C@H]1CCOC1
",0.2354,0.6982056420999999,3.284654828037094
"CCc1cc(C(=O)N2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)on1
",0.4871,0.77053670412,3.4916089190754995
"CCCOc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1
",2.8734,0.772792628099,2.571269091341684
"O=C(Nc1nnn[n-]1)c1cc(-c2ccncc2)nc2ccccc12
",1.6913,0.617324122015,3.0194336707289122
"O=C(Nc1ccc2c(c1)OCCCO2)c1cn2cccnc2n1
",2.1429,0.787220850667,2.389465338584694
"CCn1cc(S(=O)(=O)N[C@H](C)c2ccc(Cl)s2)cn1
",2.6574,0.917723395381,2.9370221327870727
"COc1ccccc1[C@@H](NC(=O)N(C)Cc1cnccn1)C(C)(C)C
",3.414,0.885682496529,2.9513349091026915
"Cc1ccc([N+](=O)[O-])c(NCCCN2CCOCC2)c1
",2.03742,0.492422885176,2.0627109370918437
"O=C(NCCCOC[C@H]1CCCO1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",3.0086,0.728518075526,3.0737862470107236
"O=C(C1=Cc2cc(F)ccc2OC1)N(C[C@H]1CCCO1)c1ccncc1
",3.2087,0.833241130354,3.1369131271846395
"O=C(NCc1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1F
",3.572,0.87848569905,1.9602831296171883
"COc1cc(F)cc(CNC(=O)c2cc(C(C)C)on2)c1
",2.8757,0.912843977151,2.2520234612809755
"CCOc1cccc([C@@H](C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
",3.76582,0.648470201786,2.6083303856029763
"CCn1nc(C)c2nc(N)n([C@@H]3CCCS(=O)(=O)C3)c21
",0.89302,0.901395315864,3.538194250926181
"O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)[C@@H]1C[C@H]1c1ccccc1
",4.327,0.7124634766560001,2.7534380946609804
"C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1=O
",3.545,0.410100897922,4.5871899437902375
"CCn1cc([C@@H]2CC(=O)N[C@H]3C2=C(C)NN3C2[NH+]=c3ccccc3=[NH+]2)cn1
",-3.6754,0.453561429471,5.213986160680631
"CC[C@@H](C)n1c([C@@H]([NH3+])CCSC)nc2ccccc21
",3.0434,0.8724806722480001,3.682975034965095
"Cn1nc(C(C)(C)C)cc1NC(=O)C[NH+](C)Cc1nnc(C2CC2)n1C
",0.3769,0.7973421590459999,4.00953168126214
"COc1ncccc1CN1C(=O)[C@H](C)NC(=O)C[C@H]1C
",0.7157,0.898484715714,3.26162410612216
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
",2.7306,0.8545006707439999,3.080255083757555
"CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@H]3CCCc4ccccc43)C(C)C)ccc21
",3.4824,0.616409537817,3.193796109079392
"Cc1nc(N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)c(C)c(C)[nH+]1
",1.83446,0.866606357597,4.227314705163327
"O=C(c1csnn1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",2.4052,0.8547895126999999,2.8491313331542987
"COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4ccc(OC)cc4OC)ccc23)cc1
",3.42962,0.402362157973,2.5574572483441087
"C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O
",2.4236,0.653417816795,4.665845047238081
"O=C(C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc(N2CCOCC2)[nH+]c1
",1.4566,0.8031533877860001,3.662855831341872
"CCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21
",3.4359,0.311458787459,2.6933989632293858
"CCOC(=O)c1cnc2c(Br)cnn2c1C
",1.97692,0.7953832866580001,2.3796072166070736
"CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N[C@H](C)c2ccc3ccccc3c2)CC1
",2.2635,0.754180460008,3.827958493261845
"C[C@@H]1OCC[C@@H]1C(=O)N1CCN(CC(=O)NC2CCCCC2)CC1
",1.0045,0.84317278014,3.0812368155416565
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",2.6460000000000004,0.8512203062929999,1.6744024948673264
"CC(=O)Nc1ccc(NCc2c(C)nn(C)c2Oc2cccnc2)cc1
",3.48632,0.6947164050769999,2.271096017530189
"O=C([C@H]1COCCO1)N1CCc2sccc2[C@H]1c1cccs1
",2.6991,0.843180586888,3.4140119583962316
"CC[C@@H](NC(=O)c1cscc1C)C(=O)[O-]
",0.31482,0.821708932007,3.559284651261737
"CC1=C(CC(=O)NCCCc2ccccc2)[C@@H](C)N=N1
",3.2538,0.780377748331,3.033819676027395
"C[C@H](NC(=O)NCCn1cc[nH+]c1)c1nncn1C
",-0.5089,0.792006215803,4.131162270854134
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",1.1607,0.778002223481,5.200310759662247
"Cc1cc(NC(=O)N2CCC[NH+](CC3CCCCC3)CC2)no1
",1.68582,0.897520199227,3.9248770574408387
"C[C@H]1CN([C@@H]2CSCCC2(C)C)[C@H](C)C[NH2+]1
",1.1741,0.755207114474,5.420796575229007
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",3.6983,0.7664534433779999,3.1743412868562966
"CSc1ccc(NC(=O)CN2CC[C@H](C[NH+]3CCCCC3)C2)cc1
",1.7377,0.7749774982529999,3.71343345732696
"CC(C)CN(CCC#N)C(=O)c1ccncc1C#CCO
",1.43728,0.838821155723,2.7376892437743443
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",1.9212,0.603161125629,2.293323733542291
"CNS(=O)(=O)Cc1cccc(CNC(=O)N2CCC[C@@H](C)C2)c1
",1.6773,0.8635030505940001,2.6376543823547305
"CCc1cc(C(=O)N2CCN([C@H](C(=O)OC)c3ccccc3Cl)CC2)sc1C
",3.94442,0.663799755423,2.8272833966471094
"CCC(CC)[C@H](C)[NH2+][C@H]1CCC[C@H]([NH3+])C1
",0.9276,0.693922098635,5.500055958578844
"CC(C)[NH+]1CCN(C(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2)CC1
",-2.0214,0.621241489952,5.525165425015249
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",2.3932,0.711141923788,3.0320916113831924
"Cc1ccc([C@@H](C)NC(=O)c2cc(Cl)ccc2F)cc1F
",4.4176199999999985,0.8550221920350001,2.2658041812300698
"CCS(=O)(=O)c1cccc(NCc2ncc(-c3cccs3)o2)c1
",3.8088,0.710802248881,2.4066936191276795
"Cc1ccccc1-n1c(SCc2ccccc2F)nnc1N1CCOCC1
",3.84372,0.605770975913,2.2045220669986834
"CC(=O)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(C)(C)C
",2.4342,0.8001545093469999,3.0452547560282586
"CC(=O)N1CCC(CCC(=O)NCC2(c3ccccc3)CCCCCC2)CC1
",4.4335,0.705879423904,2.3052759207310416
"O=C(NC1CC1)c1ccc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
",4.0749,0.596969335115,1.9944274008570329
"N#C/C(=C\c1ccco1)C(=O)Nc1ncc(Cc2ccc(F)cc2)s1
",4.01168,0.535355203057,2.460845466945875
"CC(C)(C)OC(=O)N1CCC[C@@H](CCNC(=O)c2ccncc2Cl)C1
",3.502,0.863614818811,2.710943604754865
"CC[NH+](CC)[C@@](C)(CC)C(=O)c1ccc(F)c(F)c1F
",2.38,0.630090188699,4.068634546784169
"Cc1cc2ncn(Cc3cc(C(=O)N[C@@H](C)c4cnn(C)c4)n[nH]3)c2cc1C
",2.6490400000000003,0.557085007397,3.1869041890971137
"Cc1c(-c2nc3ccc(Br)cc3c(=O)[nH]2)oc2ccccc12
",4.40722,0.5268503805,2.407406873670274
"COC(=O)C1=C(C)NC(=O)N[C@H]1c1c(OC)ccc2ccccc12
",2.6493,0.847258167753,2.6418901803054737
"CC[C@@H]1OCC[C@@H]1C[NH2+]C(C)C
",0.7733,0.676883151989,4.829407354656042
"CCc1nn(C)cc1NC(=O)N[C@@H](CC)c1ccc(OC)cc1
",3.2639,0.845075511736,2.7772452477393452
"[NH3+]CCCOC1CCN(C(=O)c2ccc(F)cc2)CC1
",1.0789,0.832049829874,2.5307352285898186
"CC(C)OCCS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]
",-1.9043,0.619827215109,4.02467947098837
"COCC[C@@H](C)C(=O)NC(C)(C)c1ccc(Cl)c(Cl)c1
",4.0173,0.829526388158,2.7913384599247313
"Cc1cc(C)c(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(C)c1
",4.62236,0.522192115901,2.0348141232359267
"Cn1ccc(N2CCC[NH2+][C@@H](C3CC3)C2)n1
",-0.0278,0.783817193885,4.333807064662339
"CC(C)N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S
",3.381,0.585260923733,2.674328640675084
"COc1ccccc1[C@H](CNC(=O)[C@H]1Cc2ccccc2O1)[NH+]1CCCC1
",1.5349,0.8219499624009999,4.009508069151907
"Cc1noc(CN[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)n1
",0.75222,0.8570983483069999,4.5927405249236735
"C[C@@H](NC(=O)CSc1nnnn1C)[C@H](O)c1ccc(Cl)cc1
",1.1939,0.776123037133,2.9879638838982188
"Cc1noc(C)c1C[C@H](C)N[C@H](C)c1nc2cc(Cl)ccc2n1C
",4.11334,0.726294083608,3.2692419538815782
"CC(C)[C@H](C)NC(=O)NCCCC[NH+]1CCCC1
",0.789,0.588988670942,4.263544650757429
"Cc1ccc(C2=NN(CC#N)C(=O)SC2)cc1
",2.3915,0.751937410666,2.68589446645594
"Cc1ccccc1-c1nnc(SCCc2ccccn2)o1
",3.77482,0.650921200123,2.161400692392468
"C/[NH+]=C(/NCC[NH+]1CCCCC1)N[C@@H]1CCS(=O)(=O)C1
",-3.5121,0.325805429594,5.2523500403998655
"Cc1cc(CN2CCN(C(=O)NC[C@H]3CCOC3)CC2)no1
",0.84672,0.906656615484,2.82888460118304
"C[C@@H]1C[C@H]1c1ccc([C@H]2NC(=O)c3c(Cl)cccc3N2)o1
",3.9105,0.854747463922,3.6480218613582402
"O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F)N1N=C(C(F)F)C[C@@]1(O)C(F)F
",3.6669,0.648343854159,4.534288163954934
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccccc1C(=O)N(C)C
",1.4876,0.8353151633339999,2.4919006986631445
"COc1cccc(NC2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
",3.3201,0.645105206267,1.9713155601497296
"COC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21
",1.4294,0.713578155104,3.0716229345293184
"Clc1nc(N[C@@H]2CC[NH2+]C2)c2scc(-c3ccccc3)c2n1
",2.7593,0.721567071795,3.8553414576919143
"COc1ccccc1C[NH+]1CCC([C@H](NC(=O)c2ccccn2)c2nccs2)CC1
",2.5129,0.611978688752,3.83036661414706
"CO[C@@H]1CCC[C@H](OC(=O)c2csc(Cc3ccccc3)n2)C1
",3.8483,0.7562917849519999,3.0101694322068
"Cc1nn(C)c(C)c1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
",1.93574,0.781021648053,2.456605302110708
"CCOc1ccc2c(c1)CN(C(=O)C[C@H]1C=CCC1)CC2
",3.3263,0.779881020563,2.8110571579341244
"COc1cc(/C=N/NC(=O)Cc2cccs2)cc(OC)c1OC
",2.4667,0.6233164074490001,2.1427561043347807
"C[NH+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1ccc(N2CCOCC2)cc1
",2.557,0.697699425014,3.2464783976033478
"COC(=O)Cn1cc(C[NH2+][C@H]2CCCc3cc(SC)ccc32)nn1
",1.314,0.6371041593729999,3.908508450160213
"O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1
",4.909,0.299484828144,2.7271522809038866
"CS(=O)(=O)c1ccc(NC(=O)c2cccnc2OCC(F)F)cc1
",2.3813,0.8593803272120001,2.178475461332676
"COC(=O)c1cccn1C1CCN(C(=O)c2cc(C)ccc2O)CC1
",2.76602,0.865905210732,2.2868158515612578
"O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1
",2.6511,0.508229693948,3.299290131277358
"CCOC(=O)CS[C@H]1CC(=O)N(c2ccc(O)cc2C)C1=O
",1.6288200000000002,0.660395813734,2.8556425819522677
"CC[NH+](CC)[C@@H](C(=O)[O-])c1ccc(C2CC2)cc1
",0.2797,0.803073577406,4.103704368182859
"O=C(Nc1ccccc1Cl)N[C@H](CCCO)c1ccccc1
",3.9753,0.728054181345,2.293156098435785
"O=C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
",2.9418,0.4893831598,2.343872649851413
"C[C@@H]([C@@H](C)[NH2+]Cc1ccc(C#N)cc1)n1cccn1
",1.46788,0.8879123128759999,4.070255296213281
"COc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1
",4.7729,0.659312401087,1.764512774638181
"Cc1cccc(NC(=O)N2CCC(C(=O)NCC(=O)NCC(C)C)CC2)c1
",2.12732,0.715034878515,2.010575192607252
"CC(C)=CCSc1ccccc1C(=O)Nc1nc(CC(N)=O)cs1
",3.4815,0.571049826377,2.455675743140421
"CC(C)N1C[C@H](C(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)CC1=O
",2.9511,0.7793809483600002,2.483915000987592
"CN(Cc1ncn(-c2ccccc2)n1)Cc1nc2ccccc2o1
",3.0405,0.559324010485,2.4472228364927275
"O=C(CN1CCn2c(nnc2C2CC2)C1)N1CCC[C@@H]2CCCC[C@H]21
",2.1523,0.8467394743150001,3.2949801389180937
"CC1(C)CCCC[C@H]1[NH2+]C[C@@H](O)Cn1cccn1
",0.7762,0.826792142159,4.393120873703301
"Cc1ccc([C@H]2CCCCC[NH+]2Cc2cnn([C@]3(C)CCS(=O)(=O)C3)c2)o1
",2.01842,0.868547295809,4.972049785994422
"CC#CC(=O)N1CCC[C@@H](N2CCN(c3ccccc3C)CC2)C1
",2.13132,0.782472748864,2.8784107912973376
"Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)NCc1ccnc(OC(C)(C)C)c1
",2.3096400000000004,0.688908505547,2.9452824482982454
"CCCN(Cc1ccccc1O)C(=O)NC1CCC(C)CC1
",3.8925,0.838387796858,2.171363059420008
"Cc1c(/C=C(/C#N)C(=O)NCCc2ccc[nH]2)cc(C#N)n1C
",1.79918,0.655298327994,3.0029674172046037
"CC1(COC(=O)c2ccc(-n3cccc3)nc2)COC1
",2.0656,0.803005309149,2.6214591152294933
"CC(C)OC(=O)CCNC(=O)c1sc2cc(F)ccc2c1Cl
",3.7653,0.815993690431,2.2087733571867574
"O=C([O-])[C@@H](Cc1ccc(F)cc1)C[C@H](O)C(F)(F)F
",1.0476,0.830627395305,3.4501383731363577
"COC(=O)c1cc(C[NH+]2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)cs1
",1.5955,0.8655111194,5.703386213598138
"[NH3+][C@@H]1CCN(c2ccncn2)C1
",-0.7028,0.624575778151,3.7991615554041203
"N#CCNC(=O)C[NH+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
",-1.25522,0.680906063803,3.8413266900643706
"COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2C#N)N1
",1.51268,0.495767047354,3.275192488272934
"CCn1cc(Br)c(CNC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)n1
",3.54912,0.726360479702,2.786868457761029
"CC(C)[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](Sc2nncn2C)C1
",-0.6897,0.811313522855,4.871810959269012
"NC1=NC(SCc2c(F)cccc2Cl)=NC(=O)C1
",2.3558,0.907632195628,3.0705738875303763
"CC(C)[C@H](CNC(=O)NCc1nnc2ccccn12)N1CC[NH+](C)CC1
",-0.6166,0.6688518067970001,3.9351945146449734
"CCC[C@H]1C[C@]2(CC[NH2+]C[C@@H]2c2ccccc2Br)CCO1
",3.4653,0.8657373808740001,4.97363480040336
"CN[C@]1(C#N)CC[C@H]([NH+]2CCC3(CCCCC3)CC2)C1
",1.64988,0.811709017917,5.43200320308444
"CCOc1ccc(-c2n[nH]c3c2[C@H](c2cc(Br)c(O)c(OCC)c2)C(C#N)=C(N)O3)cc1
",4.56038,0.435768603631,3.344515582546064
"CCN1C[C@@H](C(=O)N2CCOC[C@H]2C2CC2)CC1=O
",0.4922,0.7620300334129999,3.2830014500594347
"C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(c2nccs2)CC1
",3.0217,0.7887020332189999,2.579423962774312
"CC/C(=N\NC(=O)c1ccncc1)c1ccc(O)cc1
",2.3313,0.6612906303639999,2.1238720706950818
"C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(Cl)cc1)=N2
",2.6891,0.694814875757,3.8533484432405563
"COCCNC(=O)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21
",3.7975,0.32677946241300004,3.422052713035568
"[NH3+]Cc1c2ccccc2cc2ccccc12
",2.7349,0.592465123567,2.352744874693668
"COc1ccc(-c2cc(COC(=O)C[C@H]3CSc4ncc(C)c(=O)n43)no2)cc1
",2.99562,0.444843682953,3.1754645633395646
"C[NH2+][C@]1(CO)CC[C@@H](N2CCCc3cc(C)ccc32)C1
",1.22442,0.8811862529539999,4.0956229577968015
"N#Cc1c(Cl)nsc1N1CCCC[C@@H]1CNC(=O)c1ccccc1
",3.4570800000000004,0.8867122589569999,3.0401418949762675
"O=C(NCc1cccc(CO)c1)C(=O)Nc1ccccc1C[NH+]1CCCC1
",0.6125,0.5746417589289999,3.1640798079918664
"CC1(C)CCC[C@H]1NC(=O)NNc1ccc(-n2cccn2)nn1
",1.8671,0.753239888297,3.3902673194176667
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
",3.516,0.790308817776,2.9096247754318934
"O=C(C[NH+]1CCCCC1)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1
",0.1047,0.763182518689,4.765090728152378
"CN1C[C@H](c2cc(=O)[nH]c(N(C)CCc3ccccc3)n2)CC1=O
",1.3945,0.910999052631,3.237780897533812
"Cc1cnc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cn1
",3.87572,0.76238207023,2.402602851201401
"CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1O
",3.8523,0.857522191161,2.6728832519274555
"CC(C)n1cnc2cc(C(=O)N3CCc4nn(C)c(=O)cc4C3)ccc21
",1.9094,0.711166417084,2.6645709014763046
"CCc1ccc(N2C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)[O-])C2=O)cc1
",-0.1313,0.6977169683140001,3.4434279508563566
"COC[C@@H](C)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2Cl)CC1
",0.653,0.810839657144,3.7290969304316537
"COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Br)cc4)n3)c2C)cc1
",4.11762,0.452969382157,2.379385959519372
"CCCC(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)c1
",4.13962,0.765325570501,2.17256529610699
"CC(C)CC[NH+](C)CC(=O)NC[C@@H]1CCCO1
",-0.1576,0.6733849209370001,4.206621379701169
"COc1ccc(C[NH+]2CCC(n3cccn3)CC2)cc1O
",1.0173,0.895240535931,3.694781577557012
"COc1ccc(CCC(=O)NNC(=O)[C@@H]2CCOc3ccccc32)cc1
",2.3415,0.80920408394,2.575282714229173
"CCN1CCO[C@H](C(=O)N[C@@H](C)c2ccc(-n3ccnc3C)cc2)C1
",2.07862,0.907621418621,3.125761705875157
"C=CCn1c(SCc2cccs2)nnc(-c2ccccc2)c1=O
",3.8451,0.488781259108,2.3005556168314687
"O=C(NCCNC(=O)N1CCCN(c2nccs2)CC1)c1ccco1
",1.3878,0.7919310866529999,2.3555214153125767
"C=CCNC(=O)[C@H](C)NC(=O)c1ccco1
",0.7001,0.7328417784990001,2.594666930883076
"Fc1cccc(C[C@H]2CCCN2Cc2nnc(-c3ccccc3F)o2)c1
",4.2219,0.659696304139,2.6888606980348406
"COc1ncccc1C(=O)N1CCN(CCNC(=O)c2ccsc2)CC1
",1.3395,0.835027996141,2.2299605663867386
"CC(C)n1c(CNC(=O)c2ccn(-c3ccccc3F)n2)n[nH]c1=S
",2.77639,0.6818071964740001,2.6249567306821358
"N#C/C(=C\c1cccnc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.80188,0.614335167274,2.2744069677395866
"CCNS(=O)(=O)c1ccc(/C=C/C(=O)N[C@H](C)c2cccc3ccccc23)cc1
",4.0286,0.558945856394,2.5678923826844877
"Cc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2nnc(C)s2)cc1
",3.92234,0.653009051044,2.873085230966637
"Cc1nn(-c2ccc([O-])nn2)c2c1[C@@H](c1ccccc1Br)CC(O)=N2
",2.93042,0.708175229796,3.8465948271393375
"CCCOc1ncccc1CNC(=O)Nc1nnc(C(C)(C)C)s1
",3.3411,0.819368443082,2.4477297041048285
"O=C([O-])COc1ccccc1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O
",3.0136,0.5388621252570001,2.6658527310687905
"Cc1ccc(C(=O)C[C@@H]2CCC[NH2+]2)o1
",0.8866200000000001,0.7373027236570001,4.381459810457652
"CC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3)C2)s1
",4.18222,0.425650827086,2.6774709962982843
"Cc1csc(CN(C)C(=O)c2[nH]nc(C3CC3)c2Cl)n1
",2.97762,0.934704830824,2.9410436275592686
"C[C@H](C(=O)NC[C@H]1CCC(C)(C)c2ccccc21)N1CC[NH+](C)CC1
",1.1766,0.871219494542,4.1694534130412295
"COc1ccc([C@@H](C)NC(=O)N2CCCC[C@H]2C)cc1OC
",3.3488,0.91057972471,2.657930592599355
"COc1c(C)cnc(C[C@H](C[NH3+])c2ccccc2Cl)c1C
",2.92864,0.914937836687,3.365302924773278
"CN(C(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1)C1CCOCC1
",3.0784,0.806796393177,3.0891677553250645
"N[C@@H](c1ccc2c(c1)CCCO2)C(F)(F)C(F)F
",2.9118,0.8436805313169999,3.2768742268955755
"Cc1nc(C)c(CC(=O)OCCNc2ncnc3ccccc23)c(=O)[nH]1
",1.52774,0.515420908644,2.5594983044324757
"CCC(CC)N(C(=O)CN1CSCC1=O)c1ccc(C)c(C)c1
",3.35794,0.785740628443,2.7574232894573503
"CCc1ccc(C(=O)CN2CC[NH+]3CCC[C@@H]3C2)s1
",0.8561,0.8398157391869999,4.617362848660834
"O=C([O-])c1noc(-c2ccccc2C(F)(F)F)n1
",1.1189,0.815353087652,2.78277649349584
"O=C(c1cnn(-c2ccccc2)c1)N(Cc1cccs1)C[C@H]1CCCO1
",3.7552,0.647033907037,2.75932037257083
"COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(NC(C)=O)c2)cc1Cl
",4.3545,0.79026483677,3.000659786238538
"[NH3+]C[C@@H](O)c1ccc(F)cc1F
",0.2401,0.6786280737070001,3.4172249207887337
"Cc1ccc(C(C)C)cc1OCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1
",4.29752,0.576739983358,2.790417565090157
"COC(=O)c1c(NC(=O)c2ccccn2)sc(C)c1C
",2.79884,0.877019311036,2.0318019492375914
"Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)CSc1ccc(F)c(F)c1
",4.98862,0.6755768971799999,2.1134564149465564
"COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)cc1
",0.9776,0.7334162377169999,3.1574341698471735
"C=CCN(Cc1ccc(Cl)s1)C(=O)Cc1ccccc1O
",3.8644,0.794323144666,2.360532799050162
"CCOc1ccc([C@@H]([NH2+]C)[C@H]2C[C@@H]2C)c(Br)c1
",2.7381,0.8840561972419999,4.147976737057199
"CCC[C@H](O)CNC(=O)N[C@H](C)c1cccc(N2CCCC2)c1
",2.8080000000000003,0.719257980114,2.8506733445975083
"O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
",3.8095,0.356754492486,3.6429647748296654
"COc1cc(F)cc(CNC(=O)c2cc(NC(C)=O)ccc2F)c1
",2.8618,0.876828677991,1.9135439928012072
"O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(Br)cc1F
",3.8266,0.6233080258070001,2.03170608409791
"COc1ccc(C)cc1NC(=O)[C@H]1CCC[NH+]1Cc1ccc(Cl)o1
",2.43602,0.8711831139030001,4.1434335005701834
"CSCC[C@@H](Nc1nc(C)nc2sc3c(c12)CCC3)C(=O)[O-]
",1.7719200000000002,0.8724542178620001,3.4596060807115743
"CS(=O)(=O)Nc1ccccc1CNC(=O)Nc1nccs1
",1.8363,0.7854330300200001,2.158282733861114
"Cc1nn(C)c2sc(C(=O)N3CC[C@H](C)[C@@H](O)C3)cc12
",1.7861200000000002,0.8780403617899999,3.2984548753529284
"Cc1csc(SCC(=O)NC2CCCCCCC2)n1
",3.77272,0.834815756541,2.1091202721958453
"COc1ccc(NC(=O)/C=C/c2ccc(Br)o2)cc1Cl
",4.356,0.793517407106,2.1158594767101193
"C[C@H](CC(=O)[O-])NC(=O)[C@@H]1Cc2ccccc2O1
",-0.3652,0.817289789451,3.3631947017576014
"Cc1ncsc1C[NH2+]CC[C@@H]1C[NH2+]CCO1
",-1.13278,0.677111755414,5.510870204205498
"CC[NH+]1CCC(CNc2nc3c(C)cccc3s2)CC1
",2.33142,0.905981754329,3.5805176521553634
"CCN(C(=O)CN1CCCCCC1=O)c1ccc(C#N)c(Cl)c1
",2.96718,0.842278745512,2.397003474896911
"CN(C)C(=O)Nc1cccc(CNC(=O)/C=C/c2ccco2)c1
",2.7027,0.829730278143,2.1983984711986864
"CC(C)(O)CC[NH2+]C1(C)CCCC1
",1.0435,0.685422587196,4.12455535440443
"O=C(Nc1ccnn1C1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",3.733,0.589618378812,2.3542272025613737
"Cc1nn(CCO)c(C)c1C[NH2+][C@H]1CCCC[C@@H]1Cc1ccccc1
",2.35714,0.8122182041429999,3.8232422042500223
"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(C)C)c(C)c1
",4.1333400000000005,0.6251505463629999,2.136015637951381
"CCC[NH2+]Cc1nnc([C@H]2Cc3ccccc3S2)s1
",2.401,0.860838014042,4.254845421037283
"COCc1ccccc1NC(=O)N[C@H]1CCC[C@H]1C(=O)OC
",2.2962,0.8197837470039999,2.869843853796116
"Cc1ccc(C)n1N[C@H](C)c1cccc2ccccc12
",4.5628400000000005,0.7010346665189999,2.7710949796711213
"O=C(CSCc1ccccc1Cl)NCc1ccsc1
",3.9511,0.8450117585870001,2.0532724400280142
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)C(=O)Nc1nc(-c2ccccc2F)cs1
",2.3071,0.6579674672720001,2.9566414621359325
"C[NH+](C)CC(=O)Cc1nccs1
",-0.6008,0.7078432854260001,4.081232470498746
"CCC(C)(C)N(C)S(=O)(=O)c1ccc(C#N)cc1C
",2.6758,0.8481161425779999,2.5060473736658047
"Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1-c1ccccc1
",4.29584,0.5689647299399999,2.5734610473884114
"Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c(C)c1
",4.30586,0.417684577639,2.6831779741594257
"CCCN(CC(=O)N(C)C)C(=O)c1cnn(-c2ccccc2Cl)c1
",2.4661,0.8048559435250001,2.3109349018921157
"C[NH+]1CCc2ccccc2[C@H]1CC(=O)Nc1ccccc1Cl
",2.4807,0.8954192116040001,3.6638209186667297
"Fc1ccc(-c2noc([C@@H]3CCC[NH2+]3)n2)nc1
",0.669,0.845068123335,4.115953960452222
"CC(C)N(C[C@H]1CCCCO1)C(=O)CCCS(C)(=O)=O
",1.6173,0.7229703843109999,2.86143937913131
"CCCc1cc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)n(C)n1
",2.35794,0.855257420816,2.2492901466473594
"CCOc1ccc(NC(=O)NCC(C)C)c(C)c1
",3.17122,0.830937202983,1.7380107164157774
"[NH3+]CC(=O)N1CCCC[C@@H]1CNC(=O)OCc1ccccc1
",0.5358,0.848400619244,2.9547055489852365
"Cc1cc(-n2c(N)nc3cc(Br)cnc32)ccc1F
",3.21272,0.737230512697,2.4644997417828645
"CC[C@H](CSC)N(C)C(=O)c1ccc(-n2ccnc2SC)cc1
",3.8078,0.6908383992530001,3.0920591900470384
"Cc1ccc(CNC(=O)[C@@H]2CN(C)CCO2)c(N(C)C)c1
",1.0078200000000002,0.911672782266,2.8999289194682376
"CCC1CCC([NH+]2CCC(C(=O)N3CCCC3)CC2)CC1
",1.8725,0.849471657749,3.5905495472921936
"CC(C)Oc1ccccc1CN1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",2.774,0.832388529427,2.739820404508752
"O=C(COc1ccccc1Cc1ccccc1)NNC(=O)Nc1ccc(Cl)cc1
",4.1625,0.51386292537,1.9126583281146328
"Cc1ccc(N2C(=O)C=CC2=O)cc1F
",1.56352,0.658262140078,2.232422424620051
"NC(=O)/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2s1
",4.629,0.670133404883,2.441164300114796
"Cc1c(F)cccc1NCc1cc(Cl)cc2c1OCOC2
",4.26612,0.881114676651,2.443917466586015
"CC(C)c1ncc(CNc2ccc(-c3nc(C4CC4)n[nH]3)cc2)s1
",4.5411,0.661306906172,2.6883277872676103
"Cc1ccc(C(F)(F)F)cc1N1C[C@H](O)CC1=O
",2.11142,0.8420405852509999,2.715950227680503
"COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)Cn1cncn1
",1.4429,0.360617511339,2.57358286423921
"CC(C)C(=O)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
",2.2556,0.908829443376,2.573057036179115
"O=C(c1ccc(F)c(F)c1F)N1CC[C@@H](CO)C1
",1.5583,0.826215220508,2.5991897684968297
"O=C(NCc1ccccc1)c1nc(-c2ccc(N3CCCC3)cc2)no1
",3.2668,0.753467609604,1.9802528660870389
"CC(C)(C)c1nc2cc(NC(=O)[C@@H]3CSCN3C(=O)c3c[nH]c4ccccc34)ccc2o1
",4.7604,0.450689494401,3.1142059798410777
"CCSC[C@H](C)N(C)C(=O)c1cc(C)nc2ccc(OC)cc12
",3.76542,0.783708877808,2.9316648219151697
"O=C(CN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21)NC1CCCCC1
",3.776,0.6217332980100001,2.3185565584494494
"N#Cc1ccc(C(=O)CCc2cccc(Br)c2)cc1
",4.13628,0.765534001552,1.826618174293749
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)Cc1c[nH]c2ccccc12
",3.87414,0.5458068219300001,2.1803997385479974
"CC(C)COc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1
",3.5373,0.771986939445,2.260161999403694
"C[C@H](NC(=O)Cc1csc(-c2cccs2)n1)c1ccc2c(c1)NC(=O)CO2
",3.6224,0.6690064342890001,2.9471450090887408
"c1ccc(-c2csc(SCc3nc4ccccc4o3)n2)cc1
",5.2436,0.463458302938,2.121887692851093
"COc1cc(I)c(Cl)cc1C(=O)NCCC[C@H]1CCC[C@@H]1O
",3.6242,0.514193862309,3.1398471121453806
"CS[C@H]1CC[C@@H](NC(=O)[C@@H](C)CC2CCCC2)C1
",3.6031,0.805119825731,3.564976318961852
"CCC[C@@H]1CN(C(=O)CCC(=O)c2cc(C)ccc2C)CCO1
",3.2938400000000003,0.743380037194,2.6563488535085766
"COC(=O)c1sc(N)cc1O[C@H](C)c1ccccc1C(F)(F)F
",4.2757,0.8062302820460001,3.0301693947616806
"CC(=O)Nc1ccc(C)c(NC(=O)NC[C@@H]2CCC[NH+]2CC2CCCCC2)c1
",2.7025200000000003,0.60315309857,3.933174474274504
"CCCCCn1nc(C(=O)NC2(C#N)CCCCC2)c2ccccc2c1=O
",3.5429800000000005,0.7734149385310001,2.4474316561437157
"CN(CCOc1ccccc1)C(=O)CCn1ccccc1=O
",1.7758,0.788632602937,2.010664016527416
"CC(C)c1csc([C@@H](C#N)C(=O)c2cccc(-c3ccoc3)c2)n1
",5.01658,0.5883296234040001,3.1469012595247623
"COC[C@@H](C)N1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)o3)cc2C1=O
",2.49112,0.729334825968,2.872381007809356
"CN(Cc1cccc(C#N)c1)C(=O)NCCC(=O)N1CCCC1
",1.71218,0.905694956671,2.13067160729336
"Cn1ncc2c1CCC[C@H]2NC(=O)NCC(C)(C)NC(=O)OC(C)(C)C
",2.4,0.763319642918,3.1953026702731284
"COc1ccc(-c2ccc(C(=O)N[C@H](C)c3cnn(-c4ccccn4)c3C)o2)cc1
",4.3353199999999985,0.497235290634,2.7367509855895698
"Cc1cc(C)cc(OC[C@H](O)CN2C(=O)[C@H]3CCCN3C2=O)c1
",1.46974,0.843055745211,3.0845809814318286
"COC[C@@H](C)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
",3.0414,0.789111309004,2.641409995069999
"N#C/C=C(\c1ccc(F)cc1)N1CCC(Oc2ccnc(C(N)=O)c2)CC1
",2.72748,0.8175629835349999,2.690237450349509
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)c1cccc(Cl)c1
",2.3231,0.932833451701,2.8952410197791916
"O=C(N[C@@H]1C=C[C@@H](C(=O)[O-])C1)N[C@H]1CCCc2sccc21
",1.1193,0.831783859128,4.193420531501655
"COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cscn1)CC2
",1.6928,0.5264796239899999,2.76013899992102
"O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccccc1
",4.914,0.563549373116,1.6322744825480822
"COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N(C)C)c3)sc2C)cc1
",4.68622,0.652877845074,2.0636939351952077
"COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC
",3.0209,0.8984084522319999,1.9132186913607825
"Cn1c(=O)/c(=C\c2ccc(Br)cc2)s/c1=C\C(=O)C(C)(C)C
",2.4338,0.802879597216,2.6555846348921026
"COC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C)c1C
",1.7022400000000002,0.785111212446,2.262310779651786
"CC[NH2+][C@@H](C(C)C)[C@@H](C)C1CCCCC1
",2.8107,0.7168442516920001,4.202354293256281
"Cc1ccc(NC(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)cc1
",3.26582,0.705851013482,2.6309422251876318
"CCS(=O)(=O)NCCSc1nnnn1-c1cccc(F)c1
",0.8328,0.606511761035,2.4056876882287797
"COc1ccc([C@@H](O)[C@H](C)NC(=O)Cc2ccccc2OC)cc1
",2.4846,0.818064862555,2.6061322680450285
"O=C1C[C@@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
",2.3009,0.686562791058,3.822165727558653
"O=C([O-])Cn1cc(/C=C(/Cl)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)nn1
",1.5221,0.642006852034,3.170977378842069
"N#Cc1ccc(O)cc1C(F)(F)F
",2.28268,0.67785374958,2.2089157681083726
"O=C(C[S@](=O)Cc1csc(C2CCCC2)n1)NC1CCCC1
",3.1082,0.854402026603,3.117232918490732
"CC(=O)NCc1ccc(S(=O)(=O)/N=C(\[O-])c2ccccc2C)cc1
",1.12692,0.656796239032,2.4687768599340743
"C[NH+](C)[C@@H](CNc1nnnn1-c1ccccc1)c1c(F)cccc1Cl
",1.7525,0.707265578631,3.591429713379858
"Cc1c(CC(=O)Nc2cc(C(C)(C)C)sc2C#N)cccc1[N+](=O)[O-]
",4.3151,0.623975906359,2.7751942901376068
"CCc1ccc(C(=O)CSc2nnc3[nH]c4ccccc4n23)s1
",3.8095,0.428862264125,2.644202689162123
"COC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H]1COc2ccccc2C1
",2.3686,0.790278242753,3.0199556657884816
"CC(C)[C@H](NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)[O-]
",-1.2955,0.717499785799,3.886346137168572
"CS(=O)(=O)[C@H]1CCC[C@H]([C@H]([NH3+])c2cccc(Cl)c2F)C1
",2.3655,0.929747176221,4.102683475691693
"CCc1cccc(CC)c1NC(=O)CSc1nnc2n1CCCCC2
",3.8601,0.7713142895720001,2.308083928484334
"O=C1CC[C@@H](COC(=O)/C=C/c2c(F)cccc2F)N1
",1.7998,0.680832121662,2.9947831520250823
"CCC[NH+]1CCC(NC(=O)CC)CC1
",-0.0301,0.674061080696,4.128781177408113
"O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1cccs1
",4.7174,0.554307841878,1.9418030033284084
"N#Cc1ccc(-n2cncn2)cc1N
",0.72118,0.675002341817,2.516296354922908
"O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(C[C@H](O)c2cccs2)CC1
",-0.134,0.75239320769,2.9473930593435185
"Cc1nc2nc(C)c3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc3n2n1
",3.0640400000000003,0.517785176825,2.674229489463661
"COCCOc1ccc(NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1
",3.9544,0.7294830784530001,2.8741595668873843
"CSc1ccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(C)cn2)cc1
",1.5923200000000002,0.650273276223,3.7206166113831927
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nn3C(C)C)CC2)cc1
",2.82042,0.770411308435,2.270761652290457
"Cc1ccc(F)cc1NCc1ccn(C)n1
",2.47972,0.858321470721,2.104382321502179
"OC[C@@H](O)CSCc1cccc(F)c1Cl
",2.0655,0.844345926751,2.8958905987289043
"Cc1nn(-c2ccccc2)c(C)c1C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12
",5.5323400000000005,0.358908490369,2.6860412317020934
"C[C@H]1CCCN(C(=O)N[C@@H](C)C/C(N)=N/O)C1
",0.9529,0.302053778939,3.167865242221628
"O=C(NNc1cccc(F)c1F)Nc1ccc(N2CCCC2)[nH+]c1
",2.5277,0.751475222013,3.2492334728863392
"CS(=O)(=O)N1CCC[C@H](Cn2ncnc2CCl)C1
",0.6885,0.7793113071340001,3.1456588046035807
"CCOCCN(C)C(=O)N[C@@H]1CC2(CCC2)Oc2ccccc21
",3.1108,0.8378959809909999,3.4189347905521963
"CSC(C)(C)CNC(=O)c1oc(C)nc1C
",2.16284,0.881699531886,3.0757133105131667
"COCCN(Cc1ccccc1)C(=O)c1cnc(C)cn1
",2.07382,0.8186151997390001,2.0431290050475517
"COc1cccc(OC)c1C(=O)N1CCC([C@H](C)N2CC[NH+](C)CC2)CC1
",0.7748,0.838575537917,3.7080893566440194
"CC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(CC3CC3)C2)CC1
",-0.0644,0.753985869582,2.661166319998744
"CCNC(=O)c1ccccc1NC(=O)C1=NO[C@H](c2ccccc2)C1
",2.8924,0.8731151830089999,2.608169691711385
"O=C([O-])CC[NH+]1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
",-0.7285,0.833231042308,5.5312194274177005
"NC(=O)CCn1cnc2c(N)ncnc21
",-0.7161,0.7183968471240001,2.3755133385841365
"Cn1cccc1C(=O)Oc1ccc(C(F)(F)F)cc1
",3.2631,0.608448324459,2.0788971683765887
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",1.73892,0.607247383971,2.296126720232891
"Cc1ccc(CSc2nnc(CCC(=O)[O-])c([O-])n2)cc1
",0.22842,0.7209121631569999,3.1911447938350364
"CCOc1ccc(NC[C@H]2C[C@H]3CC[C@@H]2C3)cc1CCl
",4.6722,0.7354122537540001,3.934798051192127
"CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)ccc1OC(=O)N1CCOCC1
",3.5245800000000003,0.5450369277970001,3.328044351980294
"N[C@H]1NN=C(SCC2=NC(=O)C3=C(c4ccccc4)CSC3=N2)S1
",2.1071,0.843918549481,4.328894995788498
"Cc1cc(OCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C(C)C)cc1Cl
",4.75662,0.62673064973,2.352477769963876
"C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1COc2ccccc2C1
",2.9326,0.891400676949,3.012621937230156
"CO[C@H]1CCC[C@@H]1NC(=O)c1ccc(SCc2cccnc2)cc1
",3.6712,0.791965734776,2.859629925909552
"CO[C@@H]1CCCC[C@H]1NC(=O)N(C)CCN1CCOCC1
",0.9176,0.832264812917,3.0896784346593935
"CC(=O)NCC(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2
",3.1419,0.7599883291509999,3.4898904729495914
"Cc1cc(Sc2ncccn2)ccc1NC(=O)C[C@@H](C)C(C)C
",4.55692,0.754820604703,2.7900897188931917
"CCCc1ccc([C@@H](NC(=O)C[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1
",3.2772,0.806053467153,3.004459436399061
"CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(C)cc2)C1=O
",2.98292,0.624121655156,2.600785658875345
"O=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)c1ccc(Cl)s1
",3.1379,0.8888214676039999,3.2983153178159665
"CCn1cncc1C[S@](=O)c1cccc(F)c1
",2.3499,0.837695238703,3.162338883529145
"CC[NH+]1CCN(C[C@H]2CCC(C)(C)[C@H]2[NH2+]C)CC1
",-0.7952,0.70683009174,5.687410086372986
"C[C@H]1CCC[C@@H](C[NH2+]CC(C)(C)C[C@@H](C)O)C1
",2.1732,0.738112535696,4.606654663478603
"Cc1ccccc1COC(=O)c1c(Cl)nc2sccn12
",3.71462,0.6732718557170001,2.3906121516667405
"O=C1CCc2c1cnn2-c1ccccc1
",2.0012,0.705639691135,2.1317096922304906
"Nc1ccc2c(c1)CC[C@H]2[NH2+]CCC1CCCC1
",2.3998,0.786196416679,3.8021936783336248
"CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1
",3.8339,0.563030522049,2.1920057926982413
"Nc1ccccc1C(=O)NNC(=O)c1sc2ccccc2c1Cl
",3.2117,0.484773107678,2.0525814297785665
"O=C(NCCc1ccccc1)c1cccn1-c1nnc(N2CCCCC2)s1
",3.2916,0.699444652707,2.340079615684175
"CCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCC[C@H](C)C3)nn12
",2.716,0.64765460041,3.0143873004375137
"CC(C)c1noc(C[S@@](=O)CC(=O)N2CCCc3ccccc32)n1
",2.4211,0.83008560924,3.1474367798867533
"COc1ccc2c(ccc[n+]2CC(=O)NCC2CCCCC2)c1
",2.8324,0.856633343302,2.427119795935946
"CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2ccccc21
",4.8061,0.6317360921840001,3.9056477763868624
"CSc1n[nH]c2ncnc(Nc3ccc(Cl)cc3)c12
",3.4718,0.7076168235,2.461288384083957
"CC(=O)[C@@H](C)SCC(=O)NCC(C)(C)N1CCOCC1
",0.9241,0.769117836874,3.0445752765672065
"Cc1ccc(C)c(CC(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)c1
",4.07528,0.725750014247,2.2435871290843146
"CCc1ccc2oc(=O)cc(CN3CC[NH+](C)CC3)c2c1
",0.6857,0.8589455510519999,3.3335005435090928
"NC(=O)C[C@H]1CCCCN1C(=O)Cc1ccc(Br)s1
",2.3096,0.911621265824,2.83380252242646
"CC[C@H]1CC(=O)N(Cc2ccccc2N)C1
",2.0273,0.792762171945,2.6487007770369217
"O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Cl)c1Cl
",3.298,0.562286071993,3.0385440608166534
"CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
",1.8726,0.74509984097,2.7330158083642018
"CCc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1
",3.2242,0.772943807305,1.869171316483376
"COc1ccc2c(COc3ccc4c(=O)c(-c5ccc6c(c5)OCCO6)coc4c3)cc(=O)oc2c1
",4.9252,0.310394123634,2.5673654611116543
"Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(SC(F)F)c1
",3.96552,0.7803160818960001,2.1068415613864677
"CCCn1c(O)nnc1S[C@H](C)C(=O)c1cc(C)n(-c2ccccc2)c1C
",4.16474,0.469952712036,2.9834548789112265
"CCCN[C@]1(C#N)CCC[C@@H](n2cc(I)cn2)C1
",2.86478,0.8361925837980001,3.9200113714408578
"C[C@H](Nc1ncc(Cl)cn1)C(C)(C)C[NH+](C)C
",1.1011,0.841255503488,4.2283111912214535
"Cc1cc2c(NC[C@@H](O)c3ccccc3)ncnc2s1
",3.14522,0.762361942222,2.673137168698064
"CC(C)CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)CC1(O)CCCC1
",2.524,0.734223621314,3.5381888070284324
"Cc1cc(C)c(NC(=O)CNC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(C)c1
",2.71416,0.6789002484289999,2.6114304536387016
"O=C1S[C@H](Nc2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
",4.339,0.838045655651,2.709813867535562
"C=CCC[C@H](C)[NH+]1CCN(c2ccccc2O)CC1
",1.4518,0.793260037503,4.102059706751568
"COc1ccc(Cl)cc1N1C[C@H](C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CC1=O
",1.7035,0.727541008691,3.5750362314749458
"COc1cc(C[NH+]2CCC(Nc3ccccc3)CC2)ccc1F
",2.4937,0.885448605522,3.1704061334789992
"Cc1ccc(C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1
",2.65132,0.5712418697389999,1.99725445828852
"CCCS(=O)(=O)CC(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21
",1.1154,0.9001070097849999,3.2367875089055986
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nn1cnc2ccccc21
",2.3692,0.901767141353,3.771554306420942
"O=C(CN1C(=O)c2ccccc2Sc2ncccc21)N1CCCC1
",2.8154,0.8386280847409999,2.320464891902107
"Cc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1
",5.20532,0.5897819649930001,2.687110615582021
"CC[C@H](C(=O)NNC(=O)NCC1(c2ccccc2F)CC1)c1ccccc1
",3.3815,0.670101316402,2.80857761575333
"CC(C)OCCN1CCN(C(=O)c2c[nH]c3nccc(Cl)c23)CC1
",2.3991,0.899379186536,2.5279325777456734
"C[NH+]1CCC(CNC(=O)Nc2cncc3ccccc23)CC1
",1.281,0.808712702345,3.3029872994944496
"CC[C@@H](SC1=NC(=O)CC(N)=N1)C(=O)Nc1ccc(C(C)=O)cc1
",1.983,0.795552072016,3.2828086021821044
"O=C(Nc1cccc(-n2cnnc2)c1)[C@@H]1Cc2cc(Cl)ccc2O1
",2.8629,0.789679919331,2.8298174133709164
"O=C(CCCc1ccccn1)Nc1cccc2cccnc12
",3.5912,0.761785463177,1.9178630021571728
"FC(F)(F)c1nnc([S-])n1/N=C\c1ccc(Cl)cc1
",2.7383,0.629506026749,3.1296950973706714
"CCOc1ccc(-c2nc(C(=O)N3CCC[C@H](NC(C)=O)C3)cs2)cc1
",2.9495,0.8665412447949999,2.5941365104869694
"O=C(Cn1ccc2ccc(F)cc21)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",2.588,0.699070876115,3.956190146505488
"O=C(Nc1ccc2c(c1)OCO2)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",0.2314,0.7949459173919999,3.674526126967087
"COCc1cc(C)nc2c1C(=O)N[C@@H](c1ccc(N(C)C)cc1)N2c1ccc(F)cc1
",4.32182,0.638513667653,3.1024699044952295
"CCc1cc2cc3c(cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1)OCCO3
",4.5018,0.44517348913,2.4130942474072423
"O=C(COc1ccc2ccccc2c1)NNC(=O)c1cc(C2CC2)[nH]n1
",2.2803,0.616391444701,2.2518947202328903
"C[C@H]1SCCC[C@]1(Nc1ccc(Cl)cc1)C(=O)[O-]
",2.1561,0.927224104866,3.8251300863729845
"CCC(=O)Nc1ccc(C(=O)N[C@H]2CCSC2=O)cc1
",1.797,0.893286754357,2.544271338838268
"Cc1ccc(-n2cnnc2S[C@H](C)C(=O)c2ccccc2)cc1Cl
",4.59262,0.472708688021,2.582293793461412
"O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)c1ccccc1
",3.715,0.74776797853,1.97376627342517
"N#Cc1ccccc1NC(=O)CSc1ccccc1N
",2.87128,0.66257777952,1.938506078792246
"CCc1ccc([C@H](CO)[NH2+][C@H](C)c2cc(F)ccc2F)cc1
",2.8852,0.839060525594,3.689110416054588
"Cc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccc(Br)c2)cc1
",4.76012,0.553858605841,2.1236294583415187
"NC(=O)COc1cccc(NC(=O)C[C@@H]2C=CCC2)c1
",1.8455,0.7817432801,2.6200601618573547
"COC(=O)Nc1ccc(CNC(=O)[C@H]2CCCc3ccccc32)cc1
",3.6012,0.872377970362,2.4343139224806176
"Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@]23C(=O)N(C)c2ccccc23)no1
",3.58666,0.436821386852,3.7253779564676073
"CCn1c([S-])nnc1COc1cc(C)c(Cl)c(C)c1Br
",3.81554,0.738367887345,3.2236311800068234
"CCc1nc(C[NH2+]C2CC2)cs1
",0.9313,0.750093419021,4.001593145118243
"CCC[NH+]1CCC(NC(=O)c2ccc(Br)nc2)CC1
",1.0312,0.823002003331,3.726905353780927
"COc1nn(C)cc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1
",1.5845,0.718557358639,3.0295485001974054
"Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1
",4.46922,0.369710539311,2.7791946161681182
"CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1cccs1
",4.7615,0.482185760722,2.843905061087764
"Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1
",3.75682,0.843454655108,2.061893254046213
"CC(C)CCC(=O)N1CCN(C(=O)NCc2ncn(C)n2)CC1
",0.6051,0.876647716379,2.571454196050757
"O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2cnnn2)cc1
",2.9334,0.7926052042280001,2.0052932112298367
"C[C@@H](C1CC1)N(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1
",4.0127,0.7507310262379999,3.7300498609233634
"O=C(NC[C@@H](c1ccc(Cl)cc1)n1cccn1)N[C@@H]1C=C[C@H](CO)C1
",2.3621,0.6923744010449999,3.770945839553821
"CCC[C@@H](C)[C@H]1CCC[NH+]1Cc1ccc(O)cc1O
",2.0813,0.765475271691,4.696572356771072
"O=C(CCc1ccccc1F)N1CC[C@@H](c2cc(=O)[nH]c(-c3ccncc3)n2)C1
",2.9197,0.7178840478399999,2.9798674429900345
"C[C@H]1CCC[C@@H](OCc2cccc(NC(=O)N(C)C[C@@H]3CCOC3)c2)C1
",4.2821,0.789838419477,3.2945322466869937
"CC(=O)c1ccc(C(F)(F)C(=O)[O-])n1C
",0.0694,0.689857696664,3.4195489082776005
"O=C(N[C@@H]1CCCc2ccc(F)cc21)c1noc2c1CCCC2
",3.4999,0.902026686438,2.9263606395303903
"CC(=O)N[C@H](CC(=O)NCc1ccc[nH+]c1N(C)C)c1cccs1
",1.5119,0.804757944779,3.747931282486874
"CC(C)n1nccc1NC(=O)CN1CC2(CC[NH+](C)CC2)Oc2ccccc2C1=O
",0.9846,0.795972218884,3.9903789136123016
"O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
",4.2185,0.570524624472,2.721180900395881
"c1cnc2c(C[NH2+][C@@H]3CCO[C@@]4(CCSC4)C3)cccc2c1
",2.3529,0.945734221841,4.82052159198369
"COC[C@@H](O)CNC(=O)N[C@H](C)c1ncc(C)s1
",0.81902,0.727773048609,3.292027901129657
"COc1ccc(-c2cc(C(=O)Nc3nnc(C4CC4)s3)sc2C)cc1
",4.71332,0.6739038747920001,2.3059288093077366
"CCCN(CCC)c1nc(C(C)C)c(C[NH3+])s1
",2.6348,0.8120845019030001,3.4000328025763427
"O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
",3.1611,0.78087305073,2.5087618743123343
"C=CCC[C@H](C)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1
",0.4756,0.664725444033,3.575127402183212
"O=C(NCC(=O)N1CCCC1)c1cc2c(s1)-c1ccccc1CC2
",2.8659,0.926872705703,2.231978078715292
"C[NH2+][C@@H](Cc1ccccc1OC)[C@@H]1CSCCO1
",0.9315,0.875526583713,4.1136596485031625
"CN(Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1
",1.8635,0.748088747735,3.2469666581252525
"Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1C[NH+](CCCc1ccccc1)C2
",1.92994,0.8526224994670001,4.917683426779703
"CNC(=O)NC(=O)CC[NH+](C)[C@H]1C[C@](C)(OC)C1(C)C
",-0.4496,0.665508781686,4.843131404685776
"Cn1cc(/C=C2/Cc3c(O)cccc3C2=O)cn1
",1.9481,0.7793531133470001,2.6798633897928195
"O=C(Nc1c[nH]nc1-c1ccccn1)N1CCC(C(=O)N2CCCC2)CC1
",2.338,0.870367576569,2.6047740631038447
"CN(Cc1nccs1)C1=NS(=O)(=O)c2ccccc21
",1.724,0.852153285133,2.757569456345029
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1
",4.2323,0.745762399171,2.447961659549046
"CC/[NH+]=C(\NCc1ccc(C)cc1)NCc1cnc(C)s1
",1.09584,0.5800785044969999,3.1050459281244773
"C[C@@H]1CN(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1
",2.1396,0.8413351523520001,2.8571558637216743
"CN1C(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H]1c1cccs1
",2.6349,0.92629470714,3.142354541294166
"CN1N=C(C(=O)N2CCOCC2)S(=O)(=O)c2cc(Cl)ccc21
",0.7358,0.763766488371,2.8741099902258487
"CC(=O)[C@@H](C)SCC(=O)N1CCN(c2ncccn2)CC1
",0.8359,0.815491555637,2.7628027539330144
"Cc1ccccc1[C@@H]1C[C@H](C)N(c2ncc([N+](=O)[O-])c(N)n2)C1
",2.65782,0.6881102523729999,3.369528337201059
"O=C1NC(=O)N(OCc2ccccc2F)C1=O
",0.3357,0.621834346771,2.5745399042628154
"COCC[C@@H](C)/C([O-])=N/S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F
",1.69718,0.569774680964,3.616395215568717
"Cc1cc(N2CCC[C@@H](N3CCCC3=O)C2)c(Cl)cc1[N+](=O)[O-]
",3.1478200000000003,0.618818357809,2.8926702477393462
"CN(C)c1nc(CNS(=O)(=O)c2ccc3ccccc3c2)cs1
",2.8408,0.765371390389,2.209739536287444
"Cn1cnc(CNC(=O)NCc2cccc(NC(=O)C3CCC3)c2)n1
",1.5531,0.748080618798,2.3722440855807587
"CCC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(O)cc2)CC1
",0.7904,0.738221865214,4.040441558354904
"Cc1cccc2c(C(=O)NC(C)C)cc(=O)[nH]c12
",1.97472,0.8526309407179999,2.04583332238124
"Cc1ccc(NC(=O)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
",2.4159200000000003,0.700333666153,2.3590835026118513
"CC[C@@H](NC(=O)CC1CCSCC1)c1ccc(C)c(F)c1
",4.2347199999999985,0.8460275927159999,2.8912129234245403
"COc1ccc(Cl)cc1NC(=O)CNC(=O)COc1ccccc1
",2.4823,0.804877442018,1.6803748854379832
"COc1cccc(CC(=O)NC[C@@H](C)[NH+]2CCCC2)c1
",0.4211,0.808226456509,3.743085263071929
"O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1c[nH]c2cccc(F)c12
",3.9494,0.516337641042,2.304969067726283
"COc1ccc(C[NH2+]Cc2cc(Cl)c3c(c2)OCO3)cc1OC
",2.3495,0.880378417332,3.0100544582885185
"C[C@H](NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)C(C)(C)C[NH+](C)C
",1.0695,0.5780207156139999,3.6942171757676334
"O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)s2)c[nH+]c1N1CCCC1
",1.6825,0.722239093637,4.467821552554887
"CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3[nH+]2)CC1
",1.66812,0.6793795712749999,3.9516621651408577
"Cc1cc(CC(=O)N[C@@H]2CC[C@@H](C)C[C@@H]2C)no1
",2.4664200000000003,0.895626875378,3.2759483370614007
"Cc1cc(C=O)ncc1Br
",1.96502,0.651807461473,2.8181257769319235
"C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1cscn1
",2.9491,0.475037810898,2.544300956405785
"Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1S(=O)(=O)N(C)C
",3.70212,0.622098969751,2.297134472833166
"Nc1cccc(CSc2nc3ccccc3s2)n1
",3.5658,0.723268810924,2.177413103785818
"COc1ccc(-c2nc(C)c([C@H](C)[NH2+][C@@H](CO)c3cnn(C)c3)s2)cc1
",2.21862,0.6675302374750001,3.947294746262013
"COc1ccccc1C1(CNC(=O)c2cnc(C)cn2)CCCC1
",3.03542,0.907334098653,2.3616127371003865
"CCOC(=O)C1(c2nc(Cc3nc(C)cs3)no2)CCC1
",2.41012,0.789479038575,2.8646876882287806
"CS/C([S-])=N\NC(=O)c1cc[n+]([O-])cc1
",0.2307,0.20616149897,3.6856032876594513
"O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(Cl)cc1
",3.116,0.8496136627680001,1.9963542972026875
"Cc1cc(C(=O)O[C@@H](C)[C@H]2CCCO2)nn1-c1ccc(F)cc1F
",3.18322,0.793191801816,3.3032509821667273
"CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1
",4.1949,0.43053960408,3.0840488367437406
"O=C1CCc2cc(F)c([N+](=O)[O-])cc2N1
",1.6186,0.569887732971,2.4119698917870327
"C[C@H](NC(=O)CN(C)C(=O)[C@H](C)n1cccn1)c1ccc(N2CCCC2=O)cc1
",1.9067,0.777766319252,3.1717798212185353
"CCCCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
",3.2853,0.845526779084,2.10102474432421
"O=C(N[C@@H]1CCOC1)N1CCc2ccccc2[C@@H]1Cc1ccccc1
",3.327,0.917182142536,2.9410288986367146
"Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)C(C)(C)C
",4.4244,0.553832289572,2.5070132141986203
"CN(CC1CCN(C(=O)CC2CCCC2)CC1)C(=O)OC(C)(C)C
",3.6722,0.764390169114,2.295869866927081
"CC[NH+](CC)CC(=O)N1CCN(Cc2cc(F)c(F)cc2F)CC1
",0.6728,0.782429429165,3.1788411955984106
"CC[PH+](C1CCCCC1)C1CCCCC1
",4.8859,0.576315444156,3.808428573349371
"Cn1c(SCc2cn3cc(Cl)ccc3n2)nnc1-c1ccc(F)cc1
",4.2146,0.482542533808,2.374189697715103
"CNC(=O)CC1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2F)CC1
",2.2393,0.8897554734399999,3.062179201927651
"Cc1cc(Br)ccc1C[NH+]1CCC(NC(=O)c2cnn(C)c2)CC1
",1.46832,0.836505809841,3.5021581433565334
"CC[NH2+][C@H](C)C(C)(C)CN1CC[NH+](C2CC2)CC1
",-0.6527,0.675260724087,5.511188512609861
"Cc1cc(C)c(NCc2cnn(C)c2C)c(C)c1
",3.26588,0.881534249849,2.203103024108085
"C[C@@H](O)C[NH+]1CCC(C[NH2+]Cc2ccccc2-n2cncn2)CC1
",-0.9936,0.640546820235,4.838217852931357
"C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
",0.5179,0.701665532547,5.1413286147222825
"COc1cc2c(cc1CNC(=O)[C@H]1CCO[C@@H]1C)O[C@@H](C)C2
",2.0598,0.929054030147,3.531109399769891
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)CC(C)(C)C
",3.1111,0.844341637197,2.7533291847202293
"CCc1nsc(N2CCN(C(=O)N[C@H]3CC=CCC3)CC2)n1
",2.0408,0.8696649566949999,3.1743223415676542
"COc1cc(C)ccc1OCC(=O)N[C@H](C)Cc1ccccc1C
",3.43824,0.829583427846,2.2681721550471483
"COCCNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
",2.6306,0.6060166272590001,3.016380080352672
"COC(=O)CNC(=O)c1ccc(NC(=O)[C@@]23CCC(=O)N2c2cc(Cl)ccc2S3)cc1
",2.8103,0.661728374908,3.00637918831486
"C[C@H]1CCC[NH+](C[C@@H](C)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C1
",1.0493,0.749268555894,4.241719274132788
"C[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCOC1CCCC1
",0.5531,0.7417768191390001,4.3155905569612205
"COc1ccc(OCCS(=O)(=O)[N-]c2cccc(C#N)c2)cc1
",2.98088,0.769917274743,2.9565840333288644
"COC(=O)c1c(Br)cccc1Br
",2.9982,0.7365565382100001,2.080692042177068
"CCN(c1ccc(-c2csc(Nc3ccccn3)n2)cc1)S(C)(=O)=O
",3.7346,0.6909699488150001,2.2950761549198724
"CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)c2ccccc12
",3.3153,0.874651297497,2.3709939062056393
"COc1ccccc1[C@@H](C)NC(=O)CSc1nccn1-c1ccccc1C
",4.15882,0.600390998089,2.537836425364773
"[NH2+]=C1c2ccccc2CN1c1ccc(Cl)c(Br)c1
",2.6284,0.856187508728,2.8484606748606933
"CC(C)[C@](C)(C#N)NC(=O)COc1ccccc1C#N
",1.99156,0.891532146258,2.7206829688748986
"O=C1/C(=C/c2ccccc2)CCCc2ccccc21
",4.2892,0.52094127843,1.8771423501179252
"CCOC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OCC)=C1C
",1.25308,0.724666238949,3.7321351464343198
"CC[C@H](C(=O)N1CCCC[C@@H]1C[C@@H](C)O)c1ccccc1
",3.3322,0.8865232094609999,3.11291260451339
"[NH3+][C@@H]1CCN(c2ncccc2-c2nc(-c3ccccn3)no2)C1
",1.0142,0.786473354138,3.3779919389158173
"C[C@H]1CN([C@@H](C)CNc2cc(Cl)nc(N)n2)C[C@@H](C)O1
",1.6218,0.8300538839980001,3.626088370796588
"COc1cc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc(OC)c1OC
",2.1436,0.610619832066,2.1542845522417675
"COc1cccc(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)c1OC
",3.9127,0.6124555968500001,2.245708737568245
"Cc1ccc(C)c(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1
",2.8319400000000003,0.7644885803020001,2.023260632044318
"Cc1cc(C)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2n1
",3.71504,0.702261189398,2.02585248614273
"CC(=O)Nc1ccc(-c2nc3ccc(C)cc3c(=O)o2)cc1
",3.12182,0.777537350579,1.9237089651272024
"CCS(=O)(=O)NCc1ccccn1
",0.5209,0.78582929671,2.0549782115472883
"COc1ccc(OCC(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc1
",3.34092,0.648801797294,2.0704964335515523
"CCn1c(C[NH2+][C@@H](CO)C(C)C)nc2ccccc21
",1.1365,0.830423828448,3.6691984585657913
"CN(Cc1cc([N+](=O)[O-])ccc1OC(F)F)C1CCS(=O)CC1
",2.5391,0.582413147705,2.9326738389079017
"CCOc1cc(Br)c2c(c1)[C@H](O)CC(C)(C)CC2
",4.2437,0.794110107528,3.0531486381985573
"C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1N)c1nc(-c2cccnc2)no1
",3.9386,0.522504974109,2.8968813400630338
"Cc1cs/c(=N\S(=O)(=O)c2cc(C)c(Br)s2)[nH]1
",2.80664,0.896696295253,3.713723438027847
"C[C@H](CNC(=O)NC[C@H]1CCS(=O)(=O)C1)Nc1ccccc1
",1.2209,0.742626865683,3.0445689158308564
"CN(CC1CC[NH2+]CC1)C(=O)c1ccc2c(c1)OCO2
",0.4607,0.891231451842,3.2612635407495283
"COC[C@@]1(C)NC(=O)N(Cc2ccc(Cl)c3cccnc23)C1=O
",2.3451,0.872672366337,2.9557502958162694
"C1=[N+]([C@H]2CC[NH+](Cc3cccc4c3OCO4)C2)CCC1
",0.4496,0.8269586220399999,5.106132148080201
"CCN(C(=O)Nc1cccc(Cl)c1C)[C@H]1CCS(=O)(=O)C1
",2.68932,0.922244122383,2.722260861392014
"Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)c(C)c1
",1.53354,0.777880178381,3.4279299230203817
"O=C(c1cccs1)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1
",3.893,0.690444403179,2.1867508203762256
"O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1ccc(Br)o1
",2.6958,0.7261588215279999,2.1359244427860045
"COC[C@H](C)Nc1ncnc(Nc2cc(C)ccc2C)c1N
",2.8660400000000004,0.7547364616869999,2.7469099085600877
"Cc1nn(C)c(Cl)c1C[NH2+]CCCn1c(C)nc2ccccc21
",2.19374,0.7055746566240001,3.2238744475300463
"Cc1ccc([C@@H](C)NC(=O)NCCCc2nc3ccccc3[nH]2)cc1F
",4.003419999999998,0.56491064806,2.5911333919838513
"O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)NCc1ccccc1
",2.9993,0.899034687319,2.1299418089753104
"CCN(Cc1ccccc1Cl)C(=O)CCc1ccc(C)o1
",4.22272,0.7682785803640001,2.0838749111753248
"CC(C)(C)OC(=O)CCN1CCN(C(=O)Cc2ccccc2F)CC1
",2.2442,0.766303962515,2.0419923733003884
"CCc1cc(C(=O)Nc2cc(C)nn2-c2ccc(C)nn2)sc1C
",3.46376,0.771548845381,2.56931546759507
"O=C(C[NH+](Cc1cccc2c1OCO2)C[C@@H]1CCCO1)N1CCCC1
",0.6016,0.834294634814,4.039666944374761
"N#Cc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1
",4.61568,0.704081855844,2.227713163548477
"Cc1ccc(-n2c(SC(C)C)nnc2-c2ccccc2)cc1
",4.74322,0.623156265314,1.9013431374065384
"Cc1cc(C)c(NC(=O)N[C@@H](C)c2ccc(Cl)s2)c(Cl)n1
",4.94944,0.741422222567,2.8968900111895834
"CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(-c3nnc(C)o3)c2)C1
",3.06852,0.810971006543,3.046461413877996
"C[C@H](O)C1CC[NH+](CC(=O)NC2CCCC2)CC1
",-0.2791,0.669482408218,4.229631619083219
"C[C@@H]1CN(C(=O)[C@@H]2CC[NH2+]C2)C[C@@H]1C
",-0.3159,0.636367340214,4.897588502678784
"NC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)OCCO2
",1.5146,0.916415710789,2.633679018722086
"CCOc1cc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)ccn1
",3.919,0.8171090307690001,3.039711606114489
"Cc1cc([C@@H](C)NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)c(C)s1
",3.66214,0.619054336638,2.847575828985152
"CC(C)N(Cc1nnc2n(C)c(=O)c3ccccc3n12)C[C@H]1CCCCO1
",2.3607,0.691367984084,3.060564697093044
"CC(C)c1cc(C(=O)Nc2cc(F)ccc2F)nn1C
",3.074,0.926930574894,2.2777363082119493
"CN1C=C/C(=C\C=C/C=N\c2ccc(C(=O)[O-])cc2)c2ccccc21
",3.3557,0.79318545564,3.300916620792026
"O=Cc1cc(-c2cc(O)cc(C(F)(F)F)c2)cs1
",3.952,0.8115901751219999,2.6213925060547094
"O=C(NC[C@H]1CCCC[NH+]1Cc1cncs1)c1ccccc1
",1.5105,0.886672152686,4.141966041236467
"COc1ccsc1C[NH+]1CC[C@@H](CSC)C1
",1.5245,0.868571904662,5.011184928371542
"CCSCC[C@@H](C)N(C)C(=O)N[C@@H]1CCC[C@H](C)C1
",3.7382,0.732752622281,3.5944018309253654
"CSCCCCNC(=O)C(=O)Nc1ccccc1Cl
",2.5379,0.625756268499,1.956079422479524
"CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCC(c2ccncc2)CC1
",1.2116,0.841266070494,2.7450882876801743
"CN(C)c1ccccc1NC(=O)NCCCc1nnc2n1CCCCC2
",2.8248,0.7753671455310001,2.374628874079045
"O=C1CSC(=S)N1/N=C/[C@@H]1C[C@H]2C=C[C@@H]1C2
",2.0447,0.430186082874,5.153805117033002
"Cc1cc(C)c2cc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)[nH]c2c1
",4.4614400000000005,0.541117625292,2.7833718899002378
"C[C@H]1CC[C@]([NH3+])(Cc2cccc(O)c2)C[C@@H]1C
",2.3715,0.811180880598,4.067356193401041
"CC(C)(C)C1C[C@H](C(=O)[O-])C[C@H](C(=O)[O-])C1
",-0.4352,0.663567752393,4.571338106868098
"Cc1sc2ccccc2c1S(=O)(=O)[N-]c1c(O)cccc1F
",4.4485199999999985,0.7349820430830001,3.2101629536558614
"O[C@H](CSC1CCCC1)[C@H]1CCOC2(CCCCC2)C1
",4.1526,0.8124833183310001,4.1282777613724395
"COC[C@H](NC(=O)[C@H](C)c1ccc(OC)cc1)c1ccc(F)c(F)c1
",3.5808,0.810644529745,2.8350672878620617
"COc1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2nccs2)cc1OC
",3.3022,0.7272279998479999,2.412385213397272
"CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C)c1)S2
",4.499219999999998,0.58642650445,3.266845322815149
"CCSc1nnc(N)n1[C@H](C)C(=O)NC1CCCCC1
",1.9822,0.8159756896089999,2.879049086091017
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N[C@@H](C)CO)C1
",0.7462,0.70474005589,3.9256812718700447
"O=C(CCCNC(=O)C1CC1)Nc1cnc(-c2ccccc2)s1
",3.055,0.7581534662109999,2.184651661085722
"Cc1cc(CC(=O)N[C@H](c2ccc(F)cc2)C2CCC2)no1
",3.32222,0.904962486166,2.6651316390242297
"Cc1ccsc1C[NH+]1CCC(CNC(=O)c2cnn(C)c2)CC1
",1.01492,0.8701497189569999,3.673471940806001
"C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)C1
",3.4397,0.628299351584,3.3840736100733446
"CCN(CC)C(=O)C[NH+]1CCCN([C@@H]2CCC[C@H](C3CC3)C2)CC1
",1.4142,0.802595712584,4.478509081575343
"COc1cccc(NCc2ccc(N3CCOCC3)cc2)c1
",3.1439,0.906731235654,1.757952706299184
"O=C(CSc1nnnn1Cc1ccccc1)N1CC=C(c2ccccc2)CC1
",3.1294,0.596264203056,2.261196423253951
"Cc1cc(-c2ccnc3c2ccn3C)cnc1-n1cnnc1
",2.52442,0.568039004761,2.833555087955988
"COc1ccc(-c2cc([C@H]3CCCCC[NH+]3Cc3ccccn3)on2)cc1
",3.4454,0.737555000238,3.945482314526784
"O=S(=O)(c1cccs1)N1CCCSCC1
",1.8757,0.822512684615,2.3622236375874603
"Fc1ccc(-c2c[nH]nc2[C@H]2CCC[NH2+]2)cc1
",1.6141,0.818609274975,4.169436114298377
"Cc1ccc([C@H]2Cc3c(cnn3C)[C@H]([NH3+])C2)cc1
",1.7415200000000002,0.819340658183,3.7903407832055653
"CCOC(=O)c1c[nH+]c2ccccc2c1N1CC[C@H](Cc2cnn(C)c2)C1
",2.6331,0.6501787938579999,3.7196521096804567
"CC[C@H](C)NC(=O)C[C@@H]1Sc2ncccc2N(C)C1=O
",1.8235,0.925913482371,3.253198092136145
"CCc1c(C)nc(Cl)nc1NC[C@@H]1CCC[NH2+]C1
",1.38612,0.8211010376890001,4.173133881526658
"CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O
",4.0117,0.684249280839,2.8624116696266513
"Cc1nc(CCCN2CCO[C@@H](c3cccs3)C2)cs1
",3.51912,0.8254362573240001,3.074990183129572
"CCc1nc(CC)n(C[C@@H](O)COc2ccc(Cl)cc2)n1
",2.4962,0.8524848589399999,2.720353731768739
"COc1cc(C)cc(C(=O)N(C)[C@@H]2C[C@@](C)(OC)C2(C)C)c1O
",2.98482,0.916718026547,3.6296615102779817
"Cc1nc2c(s1)[C@@H]([NH+](C)Cc1cn(C)nc1-c1ccncc1)CCC2
",2.3393200000000003,0.78318303412,4.341924896557714
"O=C(NC[C@@H](Cc1ccccc1)NC(=O)c1ccc[nH]1)c1ccc[nH]1
",2.1139,0.534317380779,2.8561279635765064
"COc1cc(Cl)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1O
",1.8315,0.579121957815,2.9488570387610977
"CCc1ccc([C@@H]2OCC[C@H]2CO)o1
",1.9119,0.8074158736920001,3.6192861691501332
"CS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
",3.1860000000000004,0.545133485336,2.1105252250671125
"Cc1nc(N(C)CC[C@H](O)c2ccccc2)c2c(C)nn(C)c2n1
",2.5400400000000003,0.7792716426890001,2.9449349564248752
"Cc1ccccc1Nc1ncnc(Nc2nccs2)c1N
",3.31092,0.672439667255,2.290116508200139
"CC(C)(C)NS(=O)(=O)c1csc(C(=O)Nc2ccccc2C(=O)[O-])c1
",1.4407,0.821303831149,2.6778041638459893
"COc1ccc(-c2n[nH]c(SCC(=O)N[C@@H](C)c3ccc(F)cc3)n2)cc1
",3.5889,0.591750398807,2.6344789828073303
"COCc1nc(C)cc(N2CC[C@@H](c3cc(OC)cc(OC)c3)C2)n1
",2.94252,0.796368677137,2.854028413271516
"O=C([O-])[C@]1([NH2+]C2CC2)CCC[C@H](SC[C@H](O)CO)C1
",-1.7701,0.5469970152120001,5.2512965054815774
"Cc1ccc(NC(=O)C(=O)NC[C@@H](O)Cc2ccccc2)c(Cl)n1
",1.70172,0.5713461594520001,2.6102506854719483
"COc1ccc(OCCN(C)C(=O)N[C@@H](C)c2nnc3ccccn23)cc1
",2.5193,0.6910907375159999,2.7173868749152224
"CCC1CCC(O)(C[NH2+][C@@H]2CC(C)(C)OC2(C)C)CC1
",2.2272,0.8335149095300001,4.417403481695413
"O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12
",3.4567,0.626952188306,3.0994378442599047
"CC(C)[C@H]1OCCC[C@H]1CNC(=O)CSc1nnnn1C
",0.8696,0.797011462155,3.431850885767608
"CCOc1ccc(CNC(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)cc1F
",3.61104,0.833901106929,2.937042149424116
"CC(C)OCC[NH+]1CCC(NC(=O)C[C@@H]2CCc3ccccc32)CC1
",1.695,0.796123162324,3.929208153249848
"Cc1cnc(CNC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)s1
",3.12312,0.927670939628,3.1940426291591013
"Cc1ccc(-c2n[nH]c(/N=C(\[O-])Cn3nnnc3C(C)C)n2)s1
",1.0420200000000002,0.558188677824,3.5826197729738336
"COC(=O)C1=C(C)C(C(=O)O[C@H](C)C(=O)N2CCCCCC2)=N[C@H]1C
",1.6533,0.725898710944,3.4693894893178943
"O=C([O-])/C=C/c1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1
",1.6395,0.875451763642,2.878589386615064
"CCC(=O)N1CC[C@@H]([NH2+]Cc2cscn2)[C@H](C)C1
",0.8535,0.893862625458,4.430280149721401
"Cc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2
",4.89352,0.64317832993,2.665336002339142
"CC(C)(C(N)=O)N1CC[NH2+]CC1
",-1.8707,0.5441578220100001,4.405006946023222
"CC(C)CC1=C[C@H]([C@H]2NN[C@H]3SC(c4ccc5c(c4)OCCO5)=NN23)N=N1
",2.6501,0.824879731517,4.747363651875375
"O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1F
",2.5139,0.683648465571,2.595336560671125
"Cc1cc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)ncn1
",2.85652,0.862416735907,2.9702182285085783
"Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1Oc1cccnc1
",3.47452,0.5332543401340001,2.166641935095885
"COc1ccc(C=C(C#N)C#N)cc1O
",1.83136,0.743543087787,2.461488465895849
"COC(=O)Nc1ccc(O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1
",4.19616,0.808609731061,2.3903687467318804
"NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCC2)c(F)c1
",2.985,0.901556177447,2.0247799172046026
"N#Cc1csc(C(=O)NNC(=O)CCc2ccccc2)c1
",2.01358,0.851510319439,2.185776697355246
"CN(C)C(=O)Sc1ccc(COc2cccc(C(=O)N(C)C)c2)cc1
",3.7411,0.742146001416,2.154521470290355
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)C)CC2)c(C)c1
",1.72774,0.918632206045,2.0339238920805336
"COc1ccc2c(c1)NC1(CCN(C(=O)[C@@H]3CC=CCC3)CC1)c1cccn1-2
",4.0854,0.772408250464,3.7431831048878728
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)COc2ccccc2C)cc1
",2.62072,0.8167585063889999,2.587861544738484
"CC[C@@H](CSC)N(C)C(=O)N[C@@H](C)c1ccccc1
",3.5306,0.844148738291,3.0635745269825114
"CC[C@@H](CNC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1
",2.8655,0.8147600497399999,2.3182374586197856
"O=CO[C@H]1CC[C@@H]2CCCC[C@@H]2C1
",2.5183,0.6123969825259999,3.4645734222119167
"O=C(CSC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1)NCCCN1CCOCC1
",1.8388,0.662289562035,3.693786788189901
"CCCCCC[C@H](C)NC(=O)Nc1ccc(C#N)cc1
",4.03868,0.709644394065,2.323529031145963
"Cc1n[nH]cc1C[NH2+][C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
",1.22732,0.790249470661,4.559851034128889
"CC(C)(C)[NH2+]Cc1ncoc1-c1cc(Cl)cc(Cl)c1
",3.5103,0.920806334406,3.5420814879032165
"COC(=O)CC1(NC(=O)C[C@@H](O)c2cccc(F)c2)CCCCC1
",2.6314,0.780076288088,2.9321902951160372
"CC[NH+](Cc1cc(Br)ccc1OC)C1CCC([NH3+])CC1
",1.4156,0.842841220318,4.6172284816954114
"COc1ccc([C@@H](C)CC[NH2+][C@H](C)c2ccc(F)cn2)cc1
",3.0475,0.8438714275399999,3.7206676751360668
"CSc1nnnn1-c1cccc(NC(=O)c2cc(Cl)c[nH]2)c1
",2.6180000000000003,0.7137293007109999,2.4433431374065364
"CCCCCNC(=O)N1CC[NH+](CCC(C)C)CC1
",1.1328,0.6773177353509999,3.5909627316232116
"CC(C)CC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C[NH3+])O2)CC1
",-1.4509,0.687049906203,5.256836983245036
"COCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
",1.9591,0.459189509441,4.343027314683619
"C[C@@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)CCC(=O)N2
",2.2183,0.7059479242219999,2.8609677686344632
"O=C(Nc1ccc(Cc2nnc3ccccn23)cc1)c1cc(F)ccc1O
",3.4171,0.571147968235,2.153276849411986
"CCCn1cc(NC(=O)Cc2ccc3c(c2)CCCC3)cn1
",3.3531,0.902441468421,2.152112299494449
"CC(C)OCCS(=O)(=O)Nc1cccc2c1N[C@H](C)CC2
",2.5999,0.8447569263160001,3.1491238796804417
"Cc1csc(NC(=O)c2csc3c2CC[C@@H](C)C3)n1
",3.89012,0.88231412606,2.8587827836746467
"COc1cccc([C@@H](C)CC(=O)N[C@H](c2ccccc2)c2ccco2)c1
",4.6876,0.643396638563,2.7843290729216545
"CC[NH2+]C[C@H](Cc1cccc(F)c1F)c1cccc(C)c1
",3.18282,0.8290597616240001,3.4312668999564817
"Brc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)s1
",4.3737,0.599013794903,2.5927167198248497
"CC(C)c1nc(CC(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)cs1
",3.6341,0.647229295783,2.4172903933212275
"Cc1ccc(C(=O)C2CCN(C(=O)NCCc3ncnn3C)CC2)cc1
",1.97052,0.8362879687199999,2.3032789697131424
"CC1(C)[C@@H](O)CC[C@@]2(C)C(=O)CCC[C@H]12
",2.5428,0.665633029028,3.520366568334942
"C[NH+](C)C(C)(C)C(=O)NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",-1.756,0.5328799448229999,5.202959101625738
"NC(=S)N/N=C1\C(=O)N(C/C=C/c2ccccc2)c2ccccc21
",2.2839,0.6649784312389999,2.382779292284333
"C[C@H](Cc1cccs1)N(C)C(=O)c1cccc(NC(=O)N(C)C)c1
",3.5448,0.879608723981,2.7084533574268597
"C[C@]12C(=O)N(N)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21
",2.1424,0.462276299512,4.093205496102839
"CC(=O)N[C@@H](CC(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1
",3.0041,0.700120423519,2.6923812301729253
"Cc1cc(S(=O)(=O)NCC2CCN(C(=O)Cc3cccs3)CC2)ccc1F
",2.95522,0.788774680702,2.281713613659884
"C[C@@H](C#N)[C@]1(O)CCCOC1
",0.68758,0.616366427044,4.1115374582167625
"O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc(Br)ccc1Cl
",5.0887,0.475478921947,2.0428694894636603
"C[C@@H](CO)CSCc1cnc(NN)s1
",1.2903,0.515820237179,3.5033635382683013
"CC/[NH+]=C(/NCCc1ccccc1)N[C@@H]1C[C@@H]1C
",0.2732,0.527646855148,3.7428104664634834
"C#CCOCCC(=O)NC1CC[NH+](CC2(O)CCCCC2)CC1
",-0.115,0.4663628967600001,3.8856264862605463
"COc1cc(C)c(N)cc1S(=O)(=O)N[C@@H]1CC=CCC1
",1.97282,0.6608061086479999,2.970741104073035
"CC1=C(C(=O)N(C)C)[C@@H](c2cc(F)ccc2F)NC(=S)N1
",1.8458,0.823738602807,2.96641015288999
"O=C([O-])CN1C(=O)c2ccccc2[C@@H]1O
",-1.1168,0.699548102963,3.2873956643949445
"N#Cc1ccc(OCCNC(=O)c2cccc(-c3ccoc3)c2)cc1
",3.62708,0.6814372806899999,2.101471046503301
"CC1(C)CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)C1
",3.0486,0.7725730538009999,2.8929661225720817
"CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)c1
",5.0899,0.39887744605,2.6764115717139103
"C[NH+](C)[C@H]1CC[C@H](NC(=O)CNC(=O)OCC(F)(F)F)C1
",-0.5433,0.664043841927,4.164374698395658
"C[C@@H]([NH2+]Cc1ccc(F)cc1)C1(C)CC1
",2.0777,0.783236119091,3.748452324807703
"Cc1ccc(N(C)[C@@](C)(C[NH3+])C2(C)CC2)c(C)c1
",2.54034,0.86912251907,3.9046284805446607
"CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N(C)C2CCCCC2)c1
",3.3622,0.8604092783830001,2.656514423376484
"COCc1ccc(C[NH+](C2CC2)[C@H](C)c2ccco2)o1
",2.3275,0.844527059172,4.344790569132832
"CCNS(=O)(=O)[C@H]1CCN(Cc2cc(=O)oc3c(C)c(C)ccc23)C1
",1.92344,0.8250559463160001,3.095168353918744
"COc1cccc(-c2nc3cc(NC(=O)C(F)(F)F)ccc3o2)c1
",4.0042,0.757181920773,2.1196750542770437
"CC(C)NC(=O)c1ccc(N)c(Br)c1
",2.1695,0.800152755449,1.86460906802062
"C[C@H](Oc1ccc(F)c(F)c1)C(=O)NC[C@@H]1CCCO1
",2.0273,0.904519346876,2.7432457744538272
"Cc1cc(NC(=O)C=C2CCSCC2)ccc1N1CCSCC1
",3.94012,0.81036051964,2.900480530723547
"Cc1csc(=O)n1CCC(=O)NCC(C)(C)N1C[C@H](C)O[C@H](C)C1
",1.61232,0.849415822063,3.4593398667379525
"COc1ccc(S(=O)(=O)N2CCC(Cn3cc[nH+]c3C)CC2)cc1C(C)(C)C
",3.01762,0.7583670133239999,3.1501456066007254
"COc1ccc(C2=C3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3N(c3ccccc3)N2)cc1
",3.5122,0.6460413505100001,2.872082833294444
"COc1ccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1
",4.8547,0.218562925665,2.464308397914332
"Fc1ccc(F)c(OCc2cnc(Cl)s2)c1
",3.6537,0.818978456624,2.3206777061175625
"CC(C)CCO[C@H]1CCN(CN2C(=O)C(C)(C)C2(C)C)C1
",2.7279,0.703100854508,3.485092021021858
"C[C@@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc(S(C)(=O)=O)cc1
",2.0458,0.749836120256,4.024578607120244
"C[C@@H](CC(=O)Nc1ccc(F)cc1)[NH2+]C[C@@]1(O)CCc2ccccc21
",1.9402,0.7547094708769999,3.6558821825815486
"CCC[C@@H]1C[C@H]1[NH2+][C@@H]1CCN(C)C[C@@H]1C
",1.0786,0.747295836147,5.0648564215109335
"CCN(CC)C(=O)c1cccc(NC(=O)CNc2ccc(C)c(C)c2)c1
",3.83604,0.770131098535,1.9197794894636624
"C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C
",4.14224,0.4046525902400001,2.351377169423536
"CC[C@](C)([C@H](O)Cc1nc(C)cs1)[NH+]1CCCC1
",1.20232,0.853101959947,4.935306394065293
"Cc1ncccc1C1=NCCC1
",1.97292,0.6195715154,2.6508663965726718
"O=C(Nc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3nncs3)C2)s1)c1ccco1
",2.9358,0.635604174302,3.074624585847178
"O=C(Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1Cc2ccccc2O1
",3.7303,0.645944363817,2.566742193240556
"CC[NH+](CC(C)(C)O)[C@H](C)C(=O)c1ccc(Br)cc1
",1.696,0.7865054638060001,4.076460834674819
"C/[NH+]=C(/NCC[S@](=O)C(C)(C)C)N1CCN(c2ccccc2F)CC1
",0.1509,0.601269010595,3.6988405947214194
"Cc1cc(C(=O)NC2CC(C)C2)c2cnn(C(C)C)c2n1
",2.84892,0.936664417851,2.4036800576791344
"C=CCN(CC1CCCCC1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",3.9939,0.755164405944,2.6730458850060743
"Cc1cccc2c(CC(=O)Nc3ccc(CN4CCCC4=O)cc3)c[nH]c12
",3.77992,0.704586849731,2.1756419381693832
"O=S(=O)(c1ccc(C2CC([O-])C2)cc1)C(F)F
",1.2892,0.832854665602,2.7943804279944033
"ON=C1CC[NH+]([C@@H]2CCOC3(CCCCC3)C2)CC1
",1.3772,0.5627060790739999,5.1738388765720265
"CSC[C@@H](C)NC(=O)N1CCC([C@H](O)c2ccc(F)cc2)CC1
",3.0322,0.8566031734080001,3.129656702585674
"Cc1nnc2n1CCC[C@@H]2NC(=O)COC[C@@H]1CCCO1
",0.73322,0.880831537043,3.3777023060339237
"Cc1ccc([N+](=O)[O-])c(OCC[NH2+]C[C@H]2CCCO2)c1
",1.02442,0.466082783692,3.642345991816869
"COCCCn1c(CCCl)nc2c(C)nn(C)c21
",1.89602,0.5985129155009999,2.8317277336842217
"Cc1ccc(-c2cc(-c3cccc(Br)c3)nc(N)n2)cc1
",4.46372,0.716677840694,1.9085213127398608
"COCCCNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1
",2.3803,0.794933268284,2.05347060993401
"CCNS(=O)(=O)[C@H]1CCN(C(=O)N[C@H]2C=CCCC2)C1
",0.8183,0.766714304377,3.77174302720108
"O=C(C[C@H]1C=CCC1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
",5.4411,0.49814698365,3.4946081435270093
"Brc1ccc([C@H]2C[NH2+]CCC23CCOCC3)cc1
",2.2966,0.8474345226350001,4.469392540254434
"CC(C)[C@@H](CNC(=O)NC1CCCC1)[NH+]1CCCC1
",0.9315,0.692497406903,4.154369963161825
"Cc1ccnn1C[C@@H](C)CS
",1.75742,0.6893903516490001,3.343752637985819
"Cc1ccc2nc(S[C@@H]3C[C@H](C)OC3=O)n(C)c(=O)c2c1
",2.03802,0.630399594641,3.248388699911384
"Nc1ccc(OC[C@@H]2COc3ccccc32)cc1F
",2.9629,0.8535374254279999,2.688635930527793
"O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccccn1
",1.8576,0.897424166172,2.151452360386422
"O=C(Cc1c[nH]c2ccccc12)OCCOc1ccccc1
",3.3326,0.550153043632,1.8209250139914896
"CSCc1nc2ccccc2n1CC(=O)N[C@@H](C)C(N)=O
",0.8893,0.84174079135,2.6849244101844185
"O=S(=O)(NCc1ccccc1Cl)c1ccc(Cl)cc1F
",3.611,0.904810064018,1.8715692219648636
"Cc1cccc(CN2C(=O)N(c3ccc(C)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1
",3.5646400000000003,0.716903408549,3.189813237603709
"CCN[C@@H]1CCC[C@H]1[NH+](CCC(C)C)C1CCCC1
",2.3906,0.724263208467,4.733075598183747
"COc1cc(NCc2cc(OC)c([O-])c([N+](=O)[O-])c2)cc(OC)c1
",2.3063,0.612801372421,2.5999628739200897
"O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1
",4.5773,0.77749683919,2.413392251462156
"O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
",-0.1069,0.604680869915,3.4731886008754547
"CC[C@H]([NH3+])[C@@]([O-])(c1sccc1C)C(F)(F)F
",1.19492,0.874728373849,4.722352764247226
"NC(=O)NC[C@H]1CCCC[NH+]1Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1
",1.929,0.533939899001,4.241801746518329
"CC[C@H](C)[C@@H](C)NC1=[NH+]CCCC1
",0.6736,0.6725567172679999,4.77606533346682
"c1ccc(-c2n[nH]cc2C[NH+]2CCCC[C@@H]2c2nnc3n2CCCC3)cc1
",2.3146,0.748775906134,4.408996417090886
"COc1cccc(/C(C)=C/C(=O)N[C@H](C)c2cccc(-n3cncn3)c2)c1
",3.5566,0.664631073865,2.800427833956181
"C[C@@H]([NH2+][C@@H]1CCO[C@]2(CCSC2)C1)c1ccc(-c2ccccc2)o1
",3.6257,0.8967537286499999,4.912462060085039
"CSc1ccc(CNC(=O)[C@@H](C)CC(=O)c2ccccc2F)cc1
",4.0729,0.5851770957729999,2.521366644140146
"C[C@H]1CN(C(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2)CCO1
",3.5411,0.889604817049,2.638253990973768
"CCCc1cc(=O)oc2c3c(ccc12)OCN(c1ccccc1F)C3
",4.2411,0.642544400172,2.4866435438689507
"O=C(Nc1ccc(Cl)cc1)SC1=[NH+]CCN1
",0.6449,0.704077265713,3.5805016526058564
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)[C@H]2COc3ccccc3C2)C1
",1.7097,0.918423899685,3.375315145581782
"CN1C(=O)c2ccccc2N[C@@]1(C)c1ccccc1OC[C@H]1CCCO1
",3.6148,0.889852745193,3.2277198421524247
"Cc1cc(NCCNC(=O)c2nc(C)ncc2Cl)n2ncnc2n1
",1.02644,0.6727920617350001,2.7044730754832305
"CS[C@H]1CC[C@@H](Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)C1
",4.2534,0.853328081622,3.4707201521538935
"CC(=O)c1ccc(OCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)cc1
",4.41602,0.486744503912,2.3111852161343567
"C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NNc2ccccc2)C1=O
",1.736,0.566482980924,2.5777534244504583
"C[C@H]1OCC[C@H]1c1nnnn1CCC(=O)[O-]
",-1.2945,0.667749431499,4.311476366498633
"CCc1cnc(CCNC(=O)c2cn(C)nc2C)s1
",1.71992,0.912685666226,2.5499043861950543
"COc1ccc(Cl)cc1CNC(=O)N[C@H]1CCC[C@@H]1CO
",2.3088,0.7823176635060001,2.8480266354416632
"CC(C)(C)CCC(=O)Nc1ccn(-c2ncccc2Cl)n1
",3.6855,0.911258929853,2.4430001191059088
"O=C1NC2(CCN(C(=O)c3ccccc3F)CC2)N=C1c1ccc(Cl)cc1
",3.0305,0.8537896458480001,2.827274986803335
"Cc1ccc(-c2nnco2)cc1NC(=O)COc1ccc(I)cc1
",3.66712,0.602792050652,2.2230368173679445
"NC(=O)c1cccc(CNS(=O)(=O)c2ccccc2C(F)(F)F)c1
",2.2828,0.860926170055,2.0250959992562905
"CC[C@H]1CCCN(C(=O)NCc2ccccc2C)C1
",3.32662,0.8719963841930001,2.3353263734182352
"CCOc1cccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C[C@H]2CCCO2)c1
",4.50802,0.6129052986729999,3.1400592870603923
"Cc1ccc([C@@H]2CSCCN2C(=O)CCOC2CCOCC2)o1
",2.79022,0.820510483442,3.2921450252938818
"CCc1ccc(C(=O)NCc2ccc(C(=O)[O-])cc2)cc1
",1.5425,0.912506257676,1.983396423561244
"C=CCc1ccccc1OC[C@H](O)Cn1cnc2ccccc21
",3.2047,0.6715945859110001,2.652148928853009
"CCc1nc(CC(=O)Nc2c(C)noc2CC)cs1
",2.74552,0.908601716794,2.66189625847372
"N#Cc1cc(C(F)(F)F)ccc1NC1CC[NH+]([C@@H]2CCOC2)CC1
",1.82518,0.8886104318539999,4.209092662239693
"Fc1ccc(Cc2cccc([C@@H]3CCCN(Cc4ccncc4)C3)n2)cc1
",4.5861,0.636313229219,2.677103648141994
"C[NH+](C)C[C@@](C)(O)C[NH2+][C@@H]1CCSc2ccccc21
",-0.3176,0.717485570072,5.144055151075398
"CSc1ccc(CNC(=O)C(=O)Nc2ccc(OC(C)(C)C)cc2)cc1
",3.8407,0.598667166181,2.049596797155969
"CCOCCN1CC[NH+](CC=C(C)C)CC1
",0.1896,0.528212265834,4.033419244579101
"Cc1ccc(CNC(=O)c2ccc(C[S@](=O)c3ccccc3Cl)o2)cc1
",4.47922,0.648511978434,2.7206566768071365
"Cc1csc(Sc2ccc(C(=O)Nc3cccc(C#N)c3)cc2[N+](=O)[O-])n1
",4.6349,0.475122885712,2.3666761642671705
"Cc1nc2c(C)cccc2c2c1C[C@H]([C@](C)(Cl)Br)O2
",4.50504,0.681731927248,3.648960621657067
"COc1ccc2c(c1)CCc1c(C(=O)Nc3cccc(CCc4nc5ccccc5n4C)c3)n[nH]c1-2
",5.1081,0.341893630646,2.580229197375388
"CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1
",3.3633,0.604241958269,3.8396060038799664
"O=S(=O)(Cc1coc(-c2ccccc2)n1)c1ncc[n-]1
",1.6677,0.731325944033,3.3823720288131884
"CC(C)N(Cc1cccnc1)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",3.2106,0.7420502504340001,2.722796983094496
"C[C@@]12CC/C(=N\N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12
",3.7047,0.51454266899,4.3454298404162985
"C[C@@H]1CN(C(=O)c2ccc3[nH]cnc3c2)c2ccccc21
",3.3268,0.728023403833,2.8189857834070136
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)N/N=C/c1ccccn1)OC2=O
",1.6536,0.527149390729,4.274251068869454
"CCOCCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
",1.8439,0.838194425005,1.8893224948673255
"COc1ccccc1CN1C[C@H](C(=O)NC2CCCCC2)CC1=O
",2.4926,0.901301744277,2.4639693197254307
"CC(C)(C)OC[C@@H](O)CN1CCN(c2nccs2)CC1
",1.4411,0.900461646423,2.8650595256514557
"COc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1OC(C)C
",4.2113,0.8408558953249999,2.8429129608045174
"Cc1cc(Cl)c(S(=O)(=O)NCCS(N)(=O)=O)cc1N
",-0.20258,0.665145976583,2.458094469427186
"O=C(NCCCO)Nc1cc(N2CCCC2=O)ccc1Cl
",1.9707,0.7311043660969999,2.092105158893709
"CC[C@@H](NS(=O)(=O)N1CCOCC1)c1nc(C(F)(F)F)cs1
",1.7796,0.876242477218,3.2205925819522694
"O=C(NCCC(=O)N1CCCC1)NCC1(c2ccc(F)cc2)CCCC1
",2.9492,0.810725193882,2.2858307202328927
"Cl[C@@H]1CCCC[C@H](Cc2nccs2)C1
",3.8733,0.5364284351690001,3.3860559815328712
"[NH3+][C@@H](Cc1cccnc1)Cc1cc(F)cc(Br)c1
",2.3789,0.925847523199,3.3022732480424954
"Cc1ccc([C@@H](C)[NH2+]C2CCC3(CC2)OCCO3)cc1F
",2.44422,0.928795681282,4.365992069963195
"COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(F)cc3)cc2c1
",1.859,0.628022069492,2.239909319810593
"Cc1cc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)sc1C
",2.77814,0.8171593684819999,2.310074135792544
"CCc1ccc([C@@H](C)NC(=O)C=C2CCSCC2)cc1
",3.8796,0.824704574742,3.0788925505213225
"O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2nccnc2Sc2ccccc2)C1
",5.1794,0.515475362081,2.85197132279521
"CCN(CC)c1ccc(NC(=O)c2cccs2)cc1
",3.8466,0.869604035567,1.84496945634503
"COc1ccc(-c2csc(NC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)n2)c(OC)c1
",4.5781,0.418484407448,2.4046147175884105
"COC(=O)/C=C/Sc1ccc(C(F)(F)F)cc1N
",3.0664,0.394381128163,2.7118990798380675
"C[NH+](C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
",0.779,0.689143924201,2.8452358515612577
"CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ncccc1C
",3.49454,0.8935313611229999,2.3901487774010715
"Nc1c(C(=O)c2ccc(Br)cc2)cnn1-c1ccc(Br)cc1
",4.2105,0.619604462885,2.0496910991222403
"C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)c1cc(C#N)cs1
",4.5373800000000015,0.788554726866,3.348740479106288
"C[C@H]1CCCN(C(=O)C(=O)Nc2cccc(CN3CC[NH+](C)CC3)c2)CC1
",0.604,0.777696083222,3.5235549068832546
"C=CC(=O)N1CCC[C@H](c2nc(CCNC(C)=O)cs2)C1
",1.7137,0.8491006447030001,3.0355532102563516
"CCc1nsc(N(CC[NH+](C)C)Cc2ccc(C)o2)n1
",1.1530200000000002,0.8428741360340001,3.724021015171657
"C[NH+](CC(N)=O)CC(=O)NCC1(c2ccc(F)cc2)CCCC1
",-0.2463,0.6695201869990001,3.7429625554316535
"C[C@@H](c1cccc(Cl)c1)N(C)CC1=NC(=O)[C@H]2SC=CC2=N1
",3.3416,0.8328902568100001,4.107466682580235
"Cn1ncc2c1CCCN(C(=O)CCCOc1ccccc1F)C2
",2.6932,0.788178587939,2.324394676899717
"COc1ccc(C2=NN(c3nc(-c4ccc(CNC(C)=O)cc4)cs3)[C@@H](c3ccco3)C2)cc1
",5.4035,0.377053412952,2.9598254220836324
"O=C(Nc1nnc(-c2ccc(F)cc2F)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.8318,0.5985992644020001,2.269612968093316
"CCc1ccsc1-c1nc(C[NH2+]C2CC2)no1
",1.5863,0.884185166496,3.887657790631765
"Cc1ccc(CNC(=O)[C@H](C)SCc2nnnn2-c2c(C)cccc2C)cc1
",3.52566,0.647199741349,2.8045295055528094
"CNc1scc(-c2ccc(Cl)c(Cl)c2)[n+]1/N=C/c1ccc(SC)cc1
",5.6552,0.327294346171,3.0657979317346067
"CCCCOc1ccc(/C=C(\C#N)C(=O)NC)cc1OC
",2.52708,0.474493082769,2.147274920166918
"Cn1cnnc1SCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
",-1.7271,0.652414639082,3.094687025721086
"CC(=O)NCCc1ccccc1
",1.3652,0.723669745628,1.3243619233987882
"CC(C)(C)c1n[nH]cc1C[NH2+]Cc1ccc(N2CCc3ccccc3C2)nc1
",2.9285,0.713343539843,3.452963100218218
"CN(CCSCc1nc(N)c2ccccc2n1)c1ccccc1
",3.5816,0.685099122957,2.2790424136167733
"CN(Cc1ccccc1)C(=O)CSc1ncn[nH]1
",1.5554,0.8381924987029999,2.1124908697788967
"CCC[C@@H](O)CNC(=O)Nc1cccc(F)c1C
",2.41662,0.755383532471,2.485532625639687
"O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
",3.3333,0.616161585999,2.558786898835395
"CCOC(=O)C[C@H](c1oc(CO)cc(=O)c1O)c1c(Cl)cccc1Cl
",3.2296,0.72760163379,3.241758605738534
"COc1ccc(NC(=O)N[C@H](C)c2ccc(OC(F)F)cc2)cc1F
",4.3184,0.778542312538,2.402136246895332
"C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(Cl)c1
",4.2414,0.609110209878,2.5666927686344625
"O=S(=O)(c1ccc(S(=O)(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1)N1CCCC1
",1.0897,0.67758379973,3.4747750415486003
"CC(=O)N1CCN(Cc2cc(NCCOc3cccc(C)c3)cc[nH+]2)CC1
",1.96412,0.762477147265,3.00320702692678
"C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)[C@@H]1C
",3.8031,0.808724027032,3.0101458395538225
"CC(C)c1cc(C(=O)N(C)[C@H]2CCCC[C@@H]2C)on1
",3.4487,0.821914011908,3.3055919826038127
"CC1CC[NH+](Cc2nnnn2CC(=O)N(C)[C@H]2CCCc3ccccc32)CC1
",1.0239,0.8488660394419999,4.017474718146123
"COC(=O)c1cc(F)c(C)c(NCc2cc(=O)n3ccsc3[nH+]2)c1
",2.02132,0.7358680241750001,3.4752961794205577
"CC(C)C[C@@H](C)N(C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",2.164,0.8450146411839999,4.622584752444106
"CCS(=O)(=O)CCN(C)Cc1cc(OC)ccc1Br
",2.3242,0.758319289118,2.3134941923932946
"COC(=O)[C@H](Sc1nnc2cc(C)c3ccccc3n12)c1ccccc1
",4.19732,0.385897541271,2.7157307142291724
"Cc1nc(CN(C)C(=O)N[C@H](C)c2ccc(F)cc2)cs1
",3.4932199999999995,0.918492219343,2.5774138001048432
"CC(C)Oc1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1
",1.9385,0.83055061296,2.537009525651456
"COc1cc(NC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)cc(OC)c1OC
",5.3482,0.406544980018,2.283066365659442
"O=C(OC1CCCCC1)c1ccccc1F
",3.3152,0.704669398149,1.7695511509336177
"C=CCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21
",1.6512,0.762636510793,3.4998663667821117
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(Cl)c1
",4.2865199999999986,0.8149119041769999,1.7196349018921158
"O=C(c1ccc2ccc(Cl)cc2n1)N1CCOc2ccccc21
",3.9274,0.658040471049,2.129834606498518
"O=C(NC[C@H]1CCC[C@@H]1O)c1cc(=O)[nH]c2cc(F)ccc12
",1.558,0.8119152936399999,2.996435665210507
"C#CC[NH2+]CC(=O)Nc1ccccc1-c1nc(C)no1
",0.18012,0.615124726893,3.3252226779825307
"O=C(NNc1cccc(F)c1F)c1ccc(CN2C(=O)CCC2=O)cc1
",2.3707,0.635101195569,2.1933786991580764
"CCN1CC(=O)N(CCCC(N)=S)CC1=O
",-0.2566,0.698859093529,2.7449688689082605
"Cc1noc([C@@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)n1
",2.38722,0.849187088199,2.8447282802544294
"CCCn1nc(C)cc1-c1nn2c(C(C)C)nnc2s1
",2.89112,0.73499062596,2.8324918942925366
"CSc1ccc(-c2n[nH]c(N)c2-c2cccc(Cl)c2)cc1
",4.7012,0.658146959196,2.313985158893708
"COc1ccc([C@H]2Nc3ccccc3C(=O)N2CC(=O)Nc2ccccn2)cc1
",3.2954,0.6886618052850001,2.6918872232098146
"COc1cc(C[NH2+][C@@H]2CCOC2)cc(Br)c1O
",1.0156,0.8850855228919999,4.019502345067608
"CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)C3CC3)cc2Cl)cc1
",3.9977,0.7281600350759999,2.0143483011425527
"COc1ccc(S(=O)(=O)CC(=O)N(C[C@H]2CCCO2)c2nc3ccc(C)cc3s2)cc1
",3.59922,0.522122416657,2.8708263549413364
"CCN1C[C@H](C(=O)NCc2cc3n(n2)CCN(C(=O)N(C)C)C3)CC1=O
",-0.1351,0.832912702499,3.2259479449984028
"CCC[NH2+][C@@H]1[C@H](Sc2nc(C)n[nH]2)CCC1(C)C
",1.73582,0.86229420384,5.213051932526832
"CCC(=O)Nc1ccc(NC(=O)[C@H]2C=C[C@H]([NH3+])C2)cc1
",1.1602,0.7286706322750001,3.5318633568714093
"CC(=O)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1
",1.6807,0.7862812971109999,2.5118949743061894
"CC[C@H](NC(=O)c1cc(C(C)C)n(C)n1)C(=O)N1CCOCC1
",0.9107,0.8872413213320001,2.9852604263107736
"O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.4759,0.30559831831900003,2.8548206445808035
"CCOc1cccc([C@@H](C)NC(=O)Nc2cc(C)nn2C)c1
",3.00992,0.882380268845,2.5336337421035933
"COCCn1c([S-])nc2cc(C(=O)NCC[NH+](C)C)ccc2c1=O
",-1.177,0.511957393245,3.5860691676263823
"CS(=O)(=O)/N=c1\nc(N)nc(Nc2cc(Cl)ccc2Cl)[nH]1
",1.2976,0.775362581439,3.0429424058572705
"COc1ccc2ncc(C#N)c(Nc3ccc(OC)c(OC)c3)c2c1
",3.87588,0.737820346702,2.0912373683543244
"CCCCNS(=O)(=O)c1ccc(Br)cc1
",2.5275,0.846318770238,1.6848273026688307
"CCc1ccccc1[C@H](C[NH3+])N(CC(C)C)C1CCCC1
",3.4326,0.8018811687340001,3.2992309156018536
"Cc1nc(/C=C/C([O-])=N/S(=O)(=O)c2ccc(Cl)cc2)cs1
",2.26582,0.631869487979,2.9707844692385343
"NNc1ncnc2scc(-c3ccc(Br)cc3)c12
",3.4064,0.549501864414,2.308062467412032
"Cc1ccc(NC(=O)[C@H](C)N2CCOCC2)cc1
",1.65422,0.891501070883,2.0798533385402345
"CCC[NH+](Cc1cccnc1)C[C@H]1CCC[NH+](C2CCCCC2)C1
",1.5041,0.784017726075,5.309693983748564
"CCCCn1c([S@@](=O)[C@@H](CC)c2ccccc2)n[nH]c1=O
",2.6304,0.851954306241,3.6029658792487034
"CCc1nn(C)cc1NC(=O)c1cnn2cc(Br)cnc12
",2.04,0.788794887307,2.8000425774073983
"Cc1ccnc(NNC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)c1
",2.26442,0.727806808969,2.681336999403694
"C[C@H](CC(=O)N(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O)n1cccc1
",2.2534,0.8355579961059999,3.893331037487013
"COc1ccc(-c2nc3n(n2)[C@H](c2ccncc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
",3.6713,0.475347524025,3.1624051740097863
"CC[C@@H](Nc1nc(-c2ccco2)nc2c1CC[NH2+]CC2)c1cccnc1
",2.3568,0.7389334844600001,3.8787099829604417
"CCOc1ncccc1C(=O)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1
",4.0976,0.526695730445,2.4800742754318943
"O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCOc1cccc(Cl)c1
",3.1123,0.8452112732529999,3.0949746857076685
"Cc1cc(C)cc(C(=O)Nc2cccc(-c3cn4c(C(=O)N5CCCCC5)csc4n3)c2)c1
",5.55804,0.424031914262,2.425051409770589
"CCOc1cccc2c1OCC(C(=O)Nc1cncc(C)c1)=C2
",3.20322,0.927668332539,2.4804705422046034
"c1ccc(C[C@@H]2CCC[C@@H]2[NH2+][C@@H]2CCc3n[nH]cc3C2)cc1
",2.2418,0.8949406988709999,4.594988240284215
"CCCCOc1cc(OC)ccc1[C@@H]1C(C#N)=C(N)C(C#N)(C#N)C2=CCCC[C@@H]21
",4.46774,0.530246433589,3.8163259898225586
"CC(C)(CNC(=O)N1CCc2cc(F)ccc2C1)c1ccncc1
",3.2662,0.92473771234,2.392350224804497
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)CCn1cc[nH+]c1C(C)C
",3.0729,0.8172363291979999,3.882324762701249
"CSC[C@@H]1CC[NH+](Cc2csc(CS(C)(=O)=O)n2)C1
",0.4555,0.843995544023,4.939103336851886
"COCOc1ccc(OC)cc1C[NH+]1CCN(C(=O)c2ccc(C)o2)CC1
",1.12022,0.744554974917,3.3835629248749832
"CCc1ccc(CC(=O)N(C)CC(=O)N2CCC(O)CC2)cc1
",1.2332,0.898830579708,2.0718438595122954
"CC[C@H](Sc1nc2ccccc2c2nc(C)nn12)C(=O)Nc1cc(OC)ccc1OC
",4.11252,0.33060562186000003,2.836203103193084
"CC/C=C/CC(=O)N(Cc1ccncc1)[C@@H](C)CC
",3.565,0.685207616152,2.961855933166662
"CC(C)n1ccnc1-c1ccc(O)c(C[NH+](C)C)c1
",1.4811,0.882787322642,3.458421428731617
"C[C@H]1CN(C(=O)C2CC[NH+](Cc3ccc([S@](C)=O)cc3)CC2)C[C@H](C)O1
",0.8547,0.857306386067,4.5508567061179725
"CCc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
",2.7799,0.353634363509,2.13186049629771
"Cc1cc(C)cc(C(=O)N2CCN(c3[nH+]ncc4ccccc34)CC2)c1
",2.62814,0.713705370458,2.9072313356175066
"CCOc1ccc(NC(=O)C(=O)N[C@H]2C[C@H]2C2CCCCC2)c(C)c1
",3.41722,0.7880703852750001,3.0050134935241264
"CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1
",4.3546,0.420979056073,2.557257374600164
"C[C@H](NC(=O)Cc1cccc(Cl)c1)c1noc(Cc2ccccc2)n1
",3.7337,0.710137531388,2.572729307096001
"CN1/C(=C\C=N\NC(=O)COc2ccc(Cl)cc2)C(C)(C)c2ccccc21
",4.1323,0.599636969465,2.403106123781342
"COCC1(C)CCN(c2c(C#N)cnc3c(C)cc(C)cc23)CC1
",3.97622,0.827380561996,2.8238098418775035
"C[C@H](C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1)n1cncn1
",2.76,0.918617469109,3.0413635324429675
"CC(C)c1nnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1
",2.6273,0.857800534229,2.91660872372246
"CC(C)Oc1ccc(-c2nonc2NC(=O)c2ccccc2)cc1
",3.7761,0.7499930471340001,2.000511064859584
"O=C(CSC(c1ccccc1)c1ccccc1)N1CCCCC1
",4.5217,0.770003777709,1.959800858946684
"Cc1cc(-c2noc([C@H](C)S(=O)(=O)C3CCCC3)n2)ccc1F
",3.60252,0.829929628714,3.113466641970115
"Cc1ccccc1N1C(=O)/C(=C/c2cccs2)NC1=S
",3.31872,0.669769451619,2.3722963621930564
"CCc1cnc(CN(C)C(=O)NCc2ccc(SC)cc2)s1
",3.769,0.793295166306,2.4495814217028844
"COCc1cccc(NC(=O)N(Cc2ccc(C)o2)C(C)C)c1
",4.17692,0.835657340377,2.1760815998969107
"CCC[NH+]1CCCN(C(=O)NCc2ccccc2C)CC1
",1.2052200000000002,0.8694667377770001,3.750216691351529
"CN(CC(C)(C)C[NH3+])C(=O)CSc1ccccc1
",1.5052,0.8018355680410001,2.8707391308584764
"Cc1ccc(C(C)(C)C)c(OCCN2CC[NH2+]CC2)c1
",1.55032,0.912925008485,3.2205921690178108
"CC(C)(C)OC(=O)N1CCC[C@H](Oc2cccc(Br)n2)C1
",3.6224,0.7394218832870001,2.857578786842243
"CCOC(=O)c1csc(CN(C(=O)c2cccc(Cl)c2)C(C)(C)C)n1
",4.4141,0.6896349942550001,2.385979969208316
"CCc1csc(NC(=O)c2cccc(Br)n2)n1
",3.1153,0.874615124805,2.2927300433790183
"CS[C@H]1CC[C@@H](NC(=O)c2cnn(-c3ccccc3C)c2C)C1
",3.50304,0.91257599481,3.1209609185620053
"COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
",1.7708,0.805886499497,1.8138473688815395
"CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
",3.2857,0.792884635414,2.2440521268262987
"CCC[NH2+][C@@H](C)c1ccnc(Oc2ccccc2SC)c1
",3.6302,0.77329535849,3.728466691351527
"CC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2c[nH]nc2C2CCCCC2)C1
",4.2283,0.803942376444,4.013870595783507
"CCn1cc(C(=O)N[C@H](C)c2cccc(N3CCCC3)c2)cn1
",2.9942,0.913697226133,2.5557785082288564
"CCn1nc(C)c(NC(=O)N2CCC[C@H]2c2ccc(OC)c(OC)c2)c1C
",3.90604,0.8354947301010001,2.6877102635266112
"O=C(NC[C@@H](Cc1cccc(F)c1)n1cccc1)c1ccc([O-])nn1
",1.7046,0.746806205833,3.4430369994036933
"CS[C@@H]1CCC[C@H]1NC(=O)C=C1CCSCC1
",2.8401,0.794733136325,4.1581449910442325
"CC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
",3.293,0.8024639362279999,2.4028715213448173
"CNS(=O)(=O)c1cc(C(=O)NCc2ccccn2)n(C)c1
",0.2582,0.848159877633,2.250478898946758
"COc1cccc(/C=C2\N=C(c3cc(C)ccc3[N+](=O)[O-])OC2=O)c1OC
",3.26492,0.341745087091,2.467300731068791
"CCOc1ccccc1/C=C/C(=O)N1CCc2sccc2C1
",3.7449,0.781435069032,2.2632211937252187
"CCc1cc(NC(=O)C(=O)NC[C@H]2CCC[C@H](C)C2)n(C)n1
",1.8635,0.83914217973,3.2241066329524437
"CC(C)Oc1cccc([C@@H](O)CSc2cccc(F)c2)c1
",4.4386,0.7657113984980001,2.553514618339793
"O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1cccnc1Cl
",2.2267,0.6020557043779999,2.6317980489485078
"Cc1cccc(CNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)c1
",2.09444,0.7984922451109999,2.911913854448418
"COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(=O)[O-])cc3)nn1-c1ccc(F)cc1)C2
",3.2156,0.400698440745,2.6530371397124046
"COC[C@@H](C)CNC(=O)c1ccc(C)c(Br)c1
",2.76982,0.902621680768,2.4399970775090782
"O=C(Nc1ccc2[nH]c(C(F)F)nc2c1)C(=O)N1CCC[C@@H](CO)C1
",1.6699,0.738028870352,3.015811889513584
"COc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)ccc1OCc1ccc(F)cc1
",5.14227,0.462790194906,2.7318603702880093
"COC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCC[C@@H]1O[C@H]1CCCCO1
",5.0783,0.468535679117,4.261709643776391
"CCCCO[C@@H]1C[C@@H](N(C)C(=O)C2=NN(C)C(=O)CC2)C1(C)C
",2.0368,0.706103926622,3.832530741047212
"CN(Cc1ccccc1)C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21
",2.9101,0.93913797279,2.6136584651949657
"Cc1cc(C(=O)N[C@H](C)c2cccnc2)sc1C#CCO
",2.28632,0.856532508664,3.1702622063450097
"COc1ccc(NS(=O)(=O)Cc2ccccc2F)c(OC)c1
",2.7848,0.88150864564,1.9083566484856218
"CC(=O)Nc1cccc(NC(=O)[C@H](NC(=O)c2cccc(C)c2)C(C)C)c1
",3.3465199999999995,0.718063079604,2.2605175982459467
"CCC1CCC(C#N)(N2C[C@@H](C)CS2(=O)=O)CC1
",2.13048,0.77482567111,4.038511589532938
"C[NH+]1CCN([C@H](C(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)c2ccccc2)CC1
",0.4751,0.73356183536,3.717288642119089
"CCc1noc(CN(C)CCc2cccs2)n1
",2.3680000000000003,0.7907606228569999,2.438030475090164
"CC(C)c1nnc([N-]S(=O)(=O)/C=C/c2ccc(Cl)cc2)s1
",4.3208,0.776792840687,3.3801292968247427
"O=C(Nc1ccc2c(c1)COC2)c1[nH]ncc1Br
",2.4547,0.894890672473,2.5596630591280096
"C[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1
",2.7599,0.885263464034,2.6500417951388187
"Fc1cccc(Cc2nc3ccccc3[nH]2)c1F
",3.4319,0.719425866472,1.9904982662285988
"Cc1cc(N2CCC(N(C)[C@H]3CC[NH+]([C@@H](C)c4ccccc4)C3)CC2)nc(C)n1
",2.41244,0.845163445786,4.271978014240388
"O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1
",4.3852,0.385522034235,3.6752084399221614
"CCCCNC(=O)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1
",4.5562,0.576888207408,2.022459097932696
"CC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1
",3.3526,0.410408842208,1.890539138831647
"CC1(C)C(=O)NCCN1[C@H]1CC[C@H]([NH3+])C1
",-0.6402,0.633107823107,4.512332529654032
"CC(C)(C)[C@H](NC(=O)[C@@H]1CCOC1)c1cccc(F)c1
",3.0656,0.912249464906,3.011497113115165
"CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@H]2[C@@]2(C)CCC(=O)C[C@H]12
",3.8866,0.608603099869,4.6173641431628365
"CC[C@@H]1CCC[NH+](Cc2cc(OC)c(O)cc2[N+](=O)[O-])C1
",1.5139,0.643597455903,4.366031140229685
"COc1ccc(CN(C(=O)CSc2ccccn2)C2CC2)cc1
",3.3735,0.7168823240819999,2.0436285841626454
"CC(=O)Nc1cccc([C@H](C)[NH2+][C@H](C)c2nc3ccccc3n2C(C)C)c1
",3.9612,0.670483326264,3.6063369299114
"Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
",3.98072,0.53170874966,2.836596244981342
"CC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1
",3.7734,0.7637645425990001,2.8460794365912228
"Cc1ccc(C[NH+](C)[C@@H](C)C(=O)NCc2cccs2)cc1
",1.77612,0.8438893198440001,3.6975069483490937
"Oc1cccc(C[NH2+][C@H](c2ccc3c(c2)OCCO3)C2CC2)c1
",2.3781,0.891623326157,3.551987734823157
"CC(=O)Nc1ccc(CN2CCO[C@@H]([C@@H]3CCCO3)C2)cc1
",2.0248,0.928992079638,2.9144352387216745
"Cc1noc(CCCNC(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)n1
",2.88022,0.73238804701,3.29020795767468
"O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccccc1I
",4.9492,0.526293391941,2.129835292677802
"Nc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)[nH]1)C(=O)CCC3
",2.7397,0.705133519989,2.633806785890471
"C[C@H]1S/C(=N/NC(=O)COc2ccc3ccccc3c2)N(c2ccc(Cl)cc2)C1=O
",4.4277,0.571277030675,2.8044586778972644
"C[C@]12CC=C3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1
",4.2902,0.468628162688,5.152549212827633
"O=C(Cc1cccc(F)c1F)NCCOCC1CC1
",2.0501,0.772883075585,2.1098109173996993
"C[C@@H](OC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1N(C)C
",2.552,0.62291682931,2.818284498344424
"C[C@H](OC(=O)CN(C)S(=O)(=O)c1cccnc1)C1CCCCC1
",2.2141,0.744221347274,2.861243805431654
"CC[C@@H]1c2ccsc2CCN1Cc1cc(=O)n2ccccc2n1
",3.2654,0.729364189332,2.9925762537669005
"Cc1cnn(C[C@@H](C)NCc2nc3ccccc3s2)c1
",2.97952,0.776073422503,2.824556797345279
"[NH3+]CCCOC(=O)N[C@H]1CCOC1
",-0.8665,0.591539061513,3.713893340678705
"Cc1n[nH]c2c1[C@H](c1cc3cccc(C)c3nc1Cl)C(C#N)=C(N)O2
",3.44632,0.640013242273,3.5536855158872096
"Oc1ccccc1/C=[NH+]/C[C@@H]1Cc2ccccc2O1
",0.8954,0.8112815366539999,3.524282783674645
"COCc1cc(C(=O)N2CCC[C@@H]2CCc2ccccc2)no1
",3.0584,0.812508482876,2.645126655603871
"COC[C@H](C)NC(=O)Nc1cccc(SC(F)F)c1
",3.1577,0.7802469452399999,2.6390848546805614
"CN(C)c1ccc(/C=N\NC(=O)CSC2[NH+]=c3ccccc3=[NH+]2)cc1
",-2.6663,0.411669985889,3.700585851561257
"C[C@H](NC(=O)Nc1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
",3.2510000000000003,0.870642250349,2.3384184784596727
"C[NH2+]CCCN(C)CCc1cccs1
",0.8057,0.675180902153,3.4277367395382914
"CO[C@@H](CNC(=O)[C@@H](C)NC(=O)c1cccs1)c1cccc(Cl)c1
",3.0237,0.7824611453129999,2.942794265748816
"Cn1cc([C@H](O)CNc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)cn1
",2.5358,0.526978257529,2.9204197458825654
"COc1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)[O-])cc1
",1.5323,0.617775887853,2.6805339498727587
"Cc1ccc2nc(S[C@@H](C)C(=O)Nc3nccs3)[nH]c2c1
",3.4471199999999995,0.707620165252,2.740982075966913
"CC[C@H]1CCCC[C@H]1[NH2+]Cc1cc(OC)ccc1OC
",2.736,0.863697258405,3.7569849011166387
"C[C@@H](CCCO)[NH2+]C[C@@H]1COc2ccccc21
",0.887,0.7819979044159999,4.116394598579555
"N[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
",5.1345,0.796833474984,2.482587966567655
"COc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1N1CCN(C(=O)c2cc(C)on2)CC1
",1.41132,0.661121546062,2.9022548386745517
"CC[C@@H]([NH2+]CC1(OC)CCOCC1)c1ccc2c(c1)CCO2
",1.8316,0.877817605318,4.038668495413809
"O=C(NCc1cccnc1-n1cccn1)N[C@@H](CCO)c1cccs1
",2.2517,0.60604375565,2.989819217528036
"Cc1ccc(C[NH2+]C(C)(C)CO)c(C)c1
",1.13774,0.774425448179,3.3383554264962236
"O=C(COc1ccc(Cl)cc1Cl)NCCNC(=O)c1ccc2ccccc2n1
",3.4666,0.563824522988,2.019308890816509
"Cc1cc(F)c([C@@](C)(CO)[NH2+]C2CCCCC2)cc1F
",2.37682,0.8754241654889999,3.9686283768003054
"N#CC(C#N)=CNc1cccc(-c2ccc3c(c2)CCO3)c1
",3.63146,0.852390018573,2.5510502802636794
"CCC(CC)(CNC(=O)N1CCC(NC(C)=O)CC1)c1ccccc1
",3.0545,0.822672004784,2.407698708704116
"O=C(CCC(F)(F)F)Nc1ccc(Cn2cccn2)cc1
",3.2124,0.906818515502,2.065248314043643
"Cc1c(-c2ccnc(Nc3cccc(Cl)c3)n2)nnc2nc(-c3ccco3)nn12
",3.94172,0.463303518856,2.672347455457878
"C/C(=C/c1cc(Br)ccc1O)[N+](=O)[O-]
",2.7922,0.650791685187,2.5619200867316394
"O=C(c1c[nH]nc1C1CCCCC1)N1CC[C@@H](Cc2ccc(CO)cc2)C1
",3.6545,0.824846831111,3.073553472874225
"Cc1csc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)n1
",4.83412,0.451429169795,2.4197105772226357
"Cc1noc(C)c1S(=O)(=O)N[C@@H](C)CCCCl
",1.97724,0.813235384547,2.9438896527599137
"O=C(NNc1cccnc1Cl)c1nc(C2CC2)n(-c2ccccc2)n1
",2.95,0.538217244066,2.475530082330488
"O=C1CC[NH+](CC(=O)N2CCC[C@@H]2c2cccs2)CCN1
",-0.1836,0.8400775852050001,4.389343163537074
"Cc1cccc(NC(=O)NCc2ccc([N+]3=CCCC3)cc2)c1Cl
",4.47872,0.756127498046,2.813854208672293
"Cc1cnc2c(c1)nc(CCCl)n2Cc1cnc(C)cn1
",2.66774,0.692548166302,2.6643505435090926
"O=C(COc1ccccc1)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
",2.8503,0.43625940532,2.289654602571881
"C[C@H](CNC(=O)N1CCCCC[C@H]1c1ccncc1)N1CCOCC1
",2.4290000000000003,0.909550497157,3.0704012137336893
"Cc1ccsc1[C@@]1(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)CC1(C)C
",2.31442,0.8625774301520001,4.410058322272695
"COc1cccc(C[C@H](N)C2([NH+](C)C)CCCC2)c1
",1.0223,0.8441101713,3.7757851058807415
"COC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2c1CCCCC2
",3.216,0.597866015269,2.2164745448339733
"CCC(C)(C)NC(=O)[C@H](C)Sc1nnc(NC2CC2)s1
",2.8978,0.7513310904870001,2.9510957893877183
"C[NH+]1CC[C@@H](NC(=O)CN2CCCCCC2=O)[C@@H]1c1ccc(Cl)cc1
",1.1869,0.853194937896,4.073843943562489
"Cc1ccccc1[C@@H]1CCCN1C(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",4.33672,0.691355400977,3.4632000853889595
"O=C([O-])CCCCc1nc(C[C@H]2CCCO2)no1
",0.2538,0.6628402629519999,3.412555775017782
"Cc1ccn2nc(NCc3cc(C)c(C)s3)nc2c1
",3.32816,0.780572145959,2.7124745845501583
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)CCOC2CCOCC2)CC1
",0.8989,0.765241729772,3.0876598534732462
"CC(C)[C@@H](CO)Nc1ncnc(Cl)c1N
",1.141,0.684573929525,3.086788112800199
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)c1c[nH]nc1-c1ccccc1
",0.8737,0.779153167522,4.387322359876145
"COc1ccc(C(=O)N[C@@H](C)c2cc(C)oc2C)c(OC)c1OC
",3.41324,0.8592847242980001,2.633569484376832
"COCc1ccccc1S(=O)(=O)N(C)Cc1nc2ccccc2n1C
",2.5404,0.677203006042,2.2541013460667525
"COc1cc(Cl)c(C)cc1N1C(=O)C2=C(c3ccc(Cl)cc3)NO[C@H]2C1=O
",3.49832,0.774552623859,3.1435533404496887
"O=C1/C(=C\c2ccncc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
",3.5099,0.641325539437,2.4644922340273703
"O=S(=O)(NCc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
",1.7729,0.844744042731,2.1282753289266303
"CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1csc(-c2ccccc2)n1
",4.80384,0.611359752015,2.2174008277144512
"C[NH+](C)C1([C@H](O)Cc2cc(Cl)ccc2Cl)CCCCC1
",2.7442,0.8722493112799999,3.866914530646461
"COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc(C)c1C
",3.66104,0.434666910787,2.487969417353576
"CCC[C@H]1C[C@@]2(CC[NH2+]C[C@@H]2CCC)CCO1
",2.3353,0.8026537886640001,5.333309546560956
"C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccnn2Cc2ccccc2Cl)C1=O
",2.9905,0.573356255406,2.748756774521756
"O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)[C@H]1CCCO1
",3.8635,0.636674842037,2.5691398882873053
"CC(=O)N1CCCN(Cc2ccc(C)cc2)c2ccccc21
",3.75822,0.817093405369,1.9282200604834612
"CCSCC[C@@H](C)NC(=O)N1CCN(Cc2cc(C)on2)CC1
",2.34192,0.772982085203,2.9460897077985173
"C[C@H](Nc1ccc(CO)cc1)C(=O)Nc1ccc(Cl)cc1F
",3.4105,0.774314167123,2.2921795176395343
"CC(=O)c1cccc(S(=O)(=O)[N-]c2nc3ccc(S(C)(=O)=O)cc3s2)c1
",3.2965,0.58734713273,3.0842983952058054
"CN[C@@H](c1cc(Cl)ccc1Cl)[C@@H]1CN2CC[NH+]1CC2
",0.8366,0.876044228124,5.31418472582512
"CC[C@@H]([NH3+])[C@@H](c1cccs1)N(C)CC(C)(C)O
",1.5124,0.819237952245,4.2291298576062415
"CC[C@@H](NC(=O)C(=O)Nc1ccc(C)c(NC(C)=O)c1)c1cccc(Cl)c1
",3.81282,0.660539510977,2.5196726918010395
"CC(C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC[C@@H]1CCCC[NH+]1C
",1.109,0.6880463071690001,5.075115389337551
"O=C(c1cc(Br)ccc1Cl)N1CCC[NH+](CC2CC2)CC1
",2.2433,0.8666803062639999,3.833049429291554
"COc1cccc2ccc(C[NH+]3CCc4nnc([C@H](C)NC(=O)C5CC5)n4CC3)nc12
",1.0633,0.63015067854,4.135278682047429
"CC(=O)Nc1c(C)cc(Nc2ncnc3ccc(C)cc23)cc1C
",4.25706,0.725903104124,2.1488491070899034
"O=C([O-])c1ccccc1C[NH+]1CC[C@H](O)C[C@@H]1C(=O)[O-]
",-3.2918,0.616799057175,5.1947795596077775
"COc1ccc(S(=O)(=O)[C@H](C)C(=O)N2CCC(C)CC2)cc1
",2.1159,0.8537199904199999,2.497294889644577
"COc1ccccc1[C@H]1CCC[NH+]1Cc1nc(CS(C)(=O)=O)no1
",0.5428,0.832642761554,4.272141645366563
"CCNC(=O)c1cccc2c1CCN2C(=O)c1ccc(F)cc1
",2.7783,0.941653587412,2.000973619127679
"O=C(OCc1nnsc1Cl)[C@@H]1COc2ccc(Cl)cc2C1
",3.1394,0.789308726465,3.0682428451976818
"CC[C@@H](Br)[C@H](C)c1ccc(C)cc1C
",4.58044,0.662708658355,3.0088509716449336
"C[C@@H]1CCC[NH+](Cc2ccccc2CNC(=O)C2CCN(C(N)=O)CC2)C1
",0.9083,0.727985151507,3.9348311157255855
"CC(C)n1cc(NCc2cc(F)ccc2Br)cn1
",3.9777,0.893150975706,2.344354195222685
"C=CCN(CC=C)C(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O
",1.8579,0.713771577505,2.6754046489610417
"CSC[C@H](C)/C([O-])=N/S(=O)(=O)Cc1ccccc1
",1.2743,0.589936246554,3.4827100196742258
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1OC
",4.794580000000002,0.409999902567,2.8291009401388187
"Cc1ccc(C)c([C@@H](C)[NH2+][C@H](C)c2nc3ccccc3c(=O)[nH]2)c1
",2.9255400000000003,0.768789868437,3.6902716480679896
"COc1ccc(N2CCN(C(=O)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)cc1
",2.6751,0.885273019001,4.504449997514096
"CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1
",3.1057,0.81914048984,2.0094214721288832
"Cn1ncc(C(=O)N[C@@H](CC[NH+](C)C)c2ccc(F)cc2)c1Cl
",1.2183,0.841177370375,3.6434362504866
"COc1ccc(S(=O)(=O)NC[C@](C)(O)C2CC2)cc1F
",1.2736,0.839343513586,2.7734978213180543
"CC[C@H](NC(=O)N[C@@H](c1ccc(OC)cc1)C(C)C)c1c(C)nn(C)c1C
",4.1931400000000005,0.7353575801410001,3.123803652777576
"O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCN(Cc3cccnc3)CC2)C1
",3.4314,0.608420327509,2.5985542669915467
"CC(C)(C)[S@](=O)CCNC(=O)N[C@@H]1CC=CCC1
",1.9415,0.772840191372,3.7062087488533626
"O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCOCC1
",4.4317,0.643511942777,3.7488755477142632
"NC(=O)[C@H]1COCCN1CC(=O)NC(C1CC1)C1CC1
",-0.5227,0.713173825097,3.129440684492613
"CO[C@H](CNC(=O)Nc1cnn(C(C)(C)C)c1)c1ccc(F)cc1
",3.2864,0.866502304984,2.937741469314972
"CCOc1ccc([C@H](C)NC(=O)[C@H](NC(C)=O)C(C)C)cc1
",2.4232,0.812719265091,2.531364781583473
"CC(C)(C#N)CCCNc1ccccc1OC1CCCC1
",4.74988,0.703108272658,2.349332081970632
"C[C@H](NC(=O)Nc1ccc(Oc2ccccc2C#N)cc1)c1ccncc1
",4.62828,0.665260079751,2.500029624473356
"O=C([O-])[C@]1(CCc2cccnc2)CCC[NH2+]C1
",-0.8923,0.7697591653970001,4.350313451817998
"CCC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccncc1
",3.6224,0.772053604261,2.5140836396445785
"O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1cc(-c2ccccc2)n[nH]1
",4.922,0.468921144831,2.1694285181733517
"Cc1ccc(C)c(OC[C@@H](O)CNn2cccc2)c1
",2.08834,0.8392258764730001,3.062987911879775
"CC[NH2+][C@H](Cc1nccn1C)[C@]1(N(C)C)CCC[C@H](C)C1
",1.425,0.8701994230399999,4.7111524147907815
"Cc1ccc2c(CC(=O)N(C)Cc3ccc(N(C)C)cc3)coc2c1C
",4.31674,0.6591128172,2.280837181771353
"Cc1cc(NCCCc2c(C)n[nH]c2C)n2nc(C)cc2n1
",2.73078,0.706970466804,2.701936508551521
"C[C@@H](CCCO)NC(=O)c1cccc(Cl)n1
",1.6258,0.778417020818,2.5989529448690902
"CCCN[C@]1(C#N)CC[C@@H](Sc2nc(C)c(C)c(C)n2)C1
",3.30844,0.8307772350679999,3.8655690712641695
"CN1[C@@H](Cc2ccc(-c3cccc(Cl)c3)o2)[C@H](O)c2ccccc2S1(=O)=O
",3.8788,0.696699175421,3.4189968894255705
"CC(C)n1cc(NC(=O)[C@@H]2CCO[C@H]2C)cn1
",1.8275,0.87807458741,3.4474249803558337
"O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1
",3.8128,0.7088805025239999,2.672825607359961
"Cc1ccc(CNC(=O)c2n[nH]c3c2COc2ccccc2-3)cc1
",3.20752,0.767039344005,2.2558884083856228
"Cc1ccc2nc(CSCC(=O)NCCc3cccc(F)c3)cn2c1
",3.37392,0.6915754533499999,2.3263973900227963
"COc1cc(C)cc2c1[C@@H](C)[C@@H](CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)[O-])C(=O)O2
",1.99112,0.422624185805,3.954164578541184
"CCCn1c(NC(=O)c2cc(-c3cccs3)on2)nc2ccccc21
",4.4151,0.55239820039,2.336115935860521
"Cn1cccc1[C@H]1CC(c2ccccc2Cl)=NN1C(=O)C[NH+](C)Cc1ccccc1
",3.0711,0.644844297012,3.867040671652356
"[O-][N+]12CCCC[C@H]1CCC[C@H]2CO
",1.3983,0.500617619532,4.509924062325713
"S=c1nc(C2CCCCC2)[nH]c2sc3c(c12)CCCC3
",5.2803900000000015,0.7003136192,2.901073813644372
"CCc1n[nH]c(SCC(=O)N2CCC[C@H](NC(C)=O)C2)n1
",0.5863,0.7912873086900001,3.0843691163841225
"CN(CC1CCN(C(=O)C[C@H]2C=CCC2)CC1)C(=O)OC(C)(C)C
",3.4482,0.723319231687,3.020367343440844
"Nc1ccc(Cl)cc1C[S@@](=O)c1ccc(F)c(F)c1
",3.5082,0.8616688312369999,2.878900239295948
"COC(=O)[C@H](NC(=O)c1c[nH]c(=O)c(Cl)c1)c1ccc(F)cc1F
",1.9506,0.824143023645,2.8914807269803835
"C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
",1.8563,0.647808563324,2.4853925146165117
"Cc1ncsc1[C@@H](C)NC[C@H]1CCCC[NH+]1CC(C)C
",2.19552,0.845066463608,4.939027431735648
"CC[C@@H](C)n1ccc(C[NH2+]C[C@H]2CN3CCC[C@@H]3CO2)n1
",0.7807,0.8569497026530001,4.57241798421288
"CC(C)[NH+]1CCc2c(cc(C(=O)[O-])n2C)C1
",-1.262,0.7163826172840001,5.1541703298097294
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1cccc(OC)c1
",2.9947,0.8500655530519999,3.8008377027112634
"Cc1cccc2c(=O)n(CCC(=O)Nc3nc4cc(F)c(F)cc4s3)cnc12
",3.62162,0.553081013703,2.3844745358992743
"O=C1Nc2ccccc2[C@H]1Br
",2.0747,0.657839614274,2.9803902558518254
"CCn1nc(C)c(CNC(=O)[C@H]2SCCc3ccccc32)c1C
",3.16664,0.923827382267,3.1325803586860914
"Cc1ccccc1NC(=O)c1cc2cn(C3CC3)cc2s1
",4.59842,0.7195367485340001,2.351552081970631
"COc1ccc(CS[C@@H](C)C(C)=O)c(Cl)c1
",3.5593,0.788452431396,2.565090902260536
"CCc1nn(C)cc1C(=O)N[C@@H](CC)c1ccccc1O
",2.5692,0.885852206991,2.8718832961260627
"Cc1ccc(OCC(=O)NC(=S)N2CCCCC2)cc1
",2.2608200000000003,0.8696735698370001,1.8945870504521665
"C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(Cl)cc2)CC1
",3.0589,0.7344603520020001,3.000307452041623
"CC[C@H]1CCCCN1C(=O)CNc1cccc(NC(=O)OC)c1
",3.0679,0.8644382915530001,2.536833613123962
"CCOC(COc1ccc(Cl)c(Cl)c1)OCC
",3.7713,0.689879745529,2.184269855162979
"CC[NH2+][C@@]1(CO)CCC[C@H]1CCN(C)c1cccc(F)c1
",1.7665,0.8105454081640001,4.260057404672431
"COc1ccc(CNC(=O)NCCc2ncc(C)s2)cc1NC(C)=O
",2.46042,0.704985974691,2.3046378295832373
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)CCS(C)(=O)=O)C1
",-1.984,0.631930676491,4.5123240700063745
"COc1ccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1
",2.8957,0.777612718354,2.343568543868951
"COc1nnc(Cl)c(I)c1I
",2.3478,0.684745868985,3.3727632010187154
"COc1ccc2oc(C(=O)Nc3ncccc3O)c(C)c2c1
",3.10272,0.765988304824,2.1607886177326634
"N#CCNC(=O)COc1ccc(C[NH2+]C2CC2)nc1
",-0.67402,0.664131076345,3.44201304608862
"O=C1OCCN1CCNc1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1
",2.7256,0.667099498277,2.5445769630491544
"Cc1cccc(Oc2ccc3[nH]c(C(=O)NC[C@H]4CCCO4)cc3c2)c1
",4.17742,0.6971976927339999,2.6269501717190518
"CC[C@@H](NC(=O)NC[C@@](C)(O)c1ccsc1)c1cccc(Cl)c1
",4.0595,0.706870060158,3.2596288179702904
"CSCc1ccnc(N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)c1
",4.5401,0.831864282876,3.259193652183212
"O=C(C[NH+](C1CC1)[C@@H]1CCc2ccccc21)N1CCN(C(=O)C2CC2)CC1
",0.802,0.8493428568670001,3.909632913927384
"O[C@H]1c2ccccc2[C@@H](O)c2ccc(Br)cc21
",2.9259,0.7763314722820001,3.155721011452397
"C#Cc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(OC)c2)c1
",0.7684,0.655493119666,3.3929296099088346
"Fc1cccc(NC(=S)NCc2cccnc2)c1
",2.7073,0.829200549123,1.8170698638617375
"CCO[C@H](CCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C1CCCC1
",2.6276,0.7580128794259999,2.900194309592715
"COC(=O)c1ccc(-n2ncc(-c3ccc(C)cc3)c2N)cc1
",3.21652,0.742703185432,1.9494211930921777
"Cc1c(C(=O)NCCc2nc3ccc(F)cc3[nH]2)cnn1-c1ccncc1
",2.56362,0.568396859253,2.38849105059542
"N#Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1
",2.81468,0.811944788828,2.1039597742783234
"CNc1nc(N2CCC(C(=O)[O-])(n3cccn3)CC2)ncc1F
",-0.4005,0.848775656088,3.314370778890993
"COc1cccc(O[C@H](C)CNC(=O)N2CCOC[C@H]2C2CC2)c1
",2.2829,0.868620256337,3.1492124598462032
"CCN(c1ccc(C(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)cc1)C(C)C
",4.74884,0.7402439213500001,2.147506573007673
"O=C(NCC[C@H](O)c1ccccc1)c1cccc(Cl)c1Cl
",3.8469,0.849939527008,2.2957790251194563
"COc1ccc([C@H]2CC(c3ccco3)=Nc3ncnn32)cc1
",2.9936,0.736917747589,2.944756605620908
"O=C(/C=C/c1cccs1)N1CCC(COCc2ccccc2)CC1
",4.2167,0.707150938754,2.1917788494938097
"Cc1cccc(NC(=O)Cn2ncc3c(N4CCC(C)CC4)ncnc32)c1
",3.00972,0.76194677025,2.2892549559208604
"CCC(=O)Nc1ccc(NC(=O)NCCc2cccs2)cc1C
",3.76922,0.7316032218009999,1.9622959859915845
"Cc1cc(C)n(CC(=O)N[C@H](c2ccccc2)C2CC2)n1
",2.76744,0.911676542396,2.517190759148137
"CNc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-]
",0.9486,0.515082189733,2.2716872285951344
"CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2C)cs1
",2.9154400000000003,0.8724587373389999,2.1845472033406037
"COc1ccc(C)cc1NC(=O)C(=O)N/N=C\c1cc2c(cc1Br)OCO2
",2.58362,0.437057567909,2.3646520751983453
"O=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(F)cc1
",2.4282,0.816111014801,1.6935680221991642
"COc1ccc(OC)c([C@H]2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCS4)C2)c1
",3.3406,0.6659784567,2.9737118143095547
"O=C(NNc1ccccc1[N+](=O)[O-])c1ccccc1N1CCCC1=O
",2.4785,0.642001763698,2.1767071408353638
"COC(=O)N1CCN(CCNC(=O)Cc2noc3ccccc23)CC1
",0.8705,0.877682368762,2.2380089284843336
"Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
",2.77482,0.7523193242370001,3.925598983322677
"Cc1csc(NCCc2ccccc2)n1
",3.10612,0.841744183293,1.7855306712514698
"CC(C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1
",3.6864,0.559938243579,2.3594490990511883
"Cc1ccc(CN2C(=O)c3cc(-c4ccccc4)nn3C[C@]2(C)C(=O)NCc2ccccc2)o1
",4.18262,0.455379717038,2.9917504113800515
"Cc1cc(OCC(=O)Nc2cccc(-c3ccc(CO)o3)c2)cc(C)c1Cl
",4.72664,0.614762835532,2.1937158403805306
"COc1ccc(C(=O)OCc2nc(C)no2)c(OC)c1
",1.75222,0.775927862138,2.0371094767101194
"O=[N+]([O-])c1ccccc1N1CCc2ccccc21
",3.289,0.587164864635,1.9060740058735741
"Cc1ccc(CNC(=O)N2CC[C@H](C)C[C@@H]2C)c(OC[C@@H]2CCOC2)c1
",3.74032,0.845082676374,3.3697609951277427
"CC(C)(CO)NC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl
",3.2591,0.822627796592,2.486748235816785
"COc1cccc(-c2cnc(CNc3cc(NC(C)=O)ccc3F)o2)c1
",4.0598,0.671714704303,2.168724291958464
"C=CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCC(C(C)(C)O)CC1)C2
",-0.6443,0.72376053307,4.9082961131160685
"COc1cc(OC)c(OC)cc1CN1C[C@@H]2CCC[NH+]2C[C@H]1Cc1ccccc1
",2.1866,0.779337768984,4.093418316107195
"COC(=O)CC1(CS(=O)(=O)N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)CC1
",1.4657,0.6690949302629999,4.409290543890936
"COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1
",3.5081,0.34476242759000003,1.9615073210507568
"COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1c[nH]c2ccccc12
",3.656,0.514789522983,1.963351561203728
"COc1ccc(CCCC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cc1
",3.511,0.574314248404,2.055623668257841
"COCC[NH2+]C[C@@H]1CCCCN1c1ccc(C(N)=O)nn1
",-0.8558,0.6682963826030001,3.878365152889989
"CN(CCc1ccccn1)C(=O)CNC(=O)N(C)[C@@H]1CCc2ccccc21
",2.4114,0.853925721732,2.884445216573564
"CC(C)COCCC(=O)NC1(C(N)=O)CCCCC1
",1.3535,0.6926392421940001,2.499849535240493
"C[C@H]1CC(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)C[C@@H](C)O1
",2.7038,0.809132516201,3.1454626070663405
"CC[NH+]1CCC[C@H]1CNC(=O)COc1ccc(C2SCCCS2)cc1
",2.1175,0.76220382589,4.261090781699968
"Cn1c(C(=O)N2CCCC[C@@H]2CC[NH+]2CCCC2)cc2cc(F)ccc21
",2.3809,0.894054710086,3.9511251757676336
"CCO[C@H](CC)C(=O)NCCc1ccc2c(c1)CCO2
",2.0953,0.833373041691,2.6908990282541154
"O=S(=O)(c1ccc(Oc2ccc(-c3nnco3)cc2)nc1)N1CCOCC1
",1.9448,0.656252804059,2.41811038248067
"O=C(NC[C@@H]1Cc2ccccc21)c1ncccc1C(F)(F)F
",3.1701,0.932696480514,2.77306910800686
"Cn1ncc(N2CCC(CNC(=O)CCn3cncn3)CC2)cc1=O
",-0.2053,0.8038789167560001,2.607966620792027
"COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc(-c3cccs3)n[nH]2)c1
",4.0062,0.5505247425299999,3.010938871561464
"C[C@@H]([NH2+][C@@H]1CCOC1)c1ccccc1N(C)C
",1.1659,0.859106157049,4.158505626837012
"CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)OC3(CCCC3)OC2=O)C1
",3.4333,0.193532457163,3.8308640036861297
"Cc1cnc(NC(=O)c2c(-c3ccccc3)noc2C)s1
",3.66724,0.7793902466529999,2.151885928124477
"C[C@@H]1CCCN(C(=O)Nc2ccc3nc(C4CC4)oc3c2)C1
",3.969,0.880942052536,2.684320933600622
"CS(=O)(=O)c1ccc(C(=O)NC2(c3ccccc3)CCCC2)o1
",2.8824,0.925824661568,2.5014503055182122
"COCCN1C(=O)N=C(N)[C@@H]1c1ccc(O)c(Cl)c1
",1.5259,0.885147399582,3.2341339671065974
"C[C@H]([NH2+][C@H]1COc2ccccc21)c1ccc(N2CCOCC2)c(F)c1
",2.4204,0.926587401725,3.7366250282753124
"O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
",3.7951,0.566733914851,2.2493285123762004
"CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1
",4.74072,0.760643274973,2.712221650977167
"CCOc1cccc(NC(=O)C(=O)N[C@@H](C)CO)c1
",0.5208,0.6914732087800001,2.3637141446213885
"Cc1ccc(-c2n[nH]cc2/C=N/NC(=O)[C@]2(C)CC2(Br)Br)cc1
",3.73132,0.420110452917,3.510950536200884
"CCc1nn(C)c2c1nc(CCl)n2-c1c(Cl)cccc1Cl
",4.367,0.634163050327,2.8957765116788536
"N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(N)(=O)=O)CC1
",-0.20802,0.626224982415,2.3665699362216426
"CS(=O)(=O)NC1CC[NH+](C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1
",-0.8209,0.573393526777,3.9208888044817303
"C[NH+](C)[C@@H](CNC(=O)c1cn(Cc2cccnc2)nn1)c1cccs1
",0.3985,0.655588554354,3.6543543070960007
"[NH3+]CCCN(C(=O)N[C@H]1CCOC1)C1CCCCCC1
",1.1417,0.7528873053399999,3.4691477787776392
"Cc1ccc(OCc2cc(Cl)ccn2)c(C)c1
",3.93084,0.7923572441419999,1.899937735686709
"CNC(=O)c1ccccc1NC(=O)c1[nH]c2ccc(Cl)cc2c1Cl
",4.0866,0.632255910266,2.1053577178820966
"CCOC(=O)C[C@H](C)CNC(=O)c1cn2cccnc2n1
",1.0484,0.8145867661280001,2.9777443445457923
"O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCCCCC2)CC1
",2.6701,0.759906002956,2.0320888012045515
"C[C@H](C(=O)N1CCC2(CC1)OCCO2)[C@@H]1Sc2ccccc2NC1=O
",2.101,0.876185306085,4.006022198246304
"O=S(=O)(NCCc1nnc2ccccn12)c1cccc2cccnc12
",1.7985,0.595032228346,2.320302869474851
"O=C(c1cnc2ccc(F)cc2c1N1CC[NH+](C2CCCCC2)CC1)N1CCCCC1
",3.0376,0.812757614708,3.379961015521248
"CC(C)N[C@]1(C#N)CC[C@@H](O[C@@H]2CCC[C@H](C)C2)C1
",3.3945800000000004,0.829461306897,4.116390575072503
"Cc1cnc([C@H](C)NC(=O)C(=O)Nc2cccc(Cl)c2Cl)s1
",3.5742199999999995,0.8041629803679999,2.856304889644578
"CC1(C)Cc2c(ccn2CCC(=O)NC2CC2)[C@@H](O)C1
",2.1626,0.888151147154,3.0838717334436634
"CN(C)C(=O)c1ccc(CS)cc1
",1.8182,0.7185925381910001,1.9450362335253093
"Cc1cc(C)c2cc(C(=O)NC[C@@H](C)C[C@@H](C)O)[nH]c2c1
",2.92154,0.78484750556,3.1276835763598014
"COCCn1nc(C)c(NC(=O)c2sc3cccc(F)c3c2C)c1C
",4.06086,0.718153294481,2.3957054167786502
"CCC([NH3+])(CC)C(=O)N[C@@H](C)C(=O)N1CCCCC1
",0.3043,0.7712704271240001,3.4427818786972697
"Cc1c(NC(=O)[C@H]2CCCS2)cccc1N1CCOC1=O
",2.78572,0.927042550277,3.02450515288999
"O=C(Nc1ccc2c(c1)CCCN2)N1CCCCCC1
",3.4526,0.805301056107,2.078729615469665
"CCOC[C@H](O)CN1CCN(C(=O)c2ccc(C#N)cc2)CC1
",0.71348,0.850648975791,2.5121981101653823
"[NH3+][C@H](CSc1ccccc1Cl)c1cc(Br)ccc1F
",4.3169,0.773600362986,3.23490992445839
"CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(C(=O)N(CC)CC)c2)C1
",3.1921,0.740755194711,2.9040876991421687
"Cc1ccc(NNC(=O)c2ccc(Cl)o2)cc1Cl
",3.65172,0.823781926866,2.2393865029149933
"O=C(NCCCCl)C12CC3CC(CC(C3)C1)C2
",2.9479,0.601820028921,3.602645457546002
"COc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
",3.7543,0.6928135310879999,3.131068395264416
"CCCC[C@@H]1CCC[C@@H]1NC(=O)[C@@H](C)OCC
",2.8865,0.7380772855859999,3.1973493194239553
"CCOCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C
",2.06052,0.507902044019,2.431724115385684
"COC(=O)[C@](O)(C(C)C)[C@H]1CCC[C@@H](C)CC1
",2.7629,0.607787673596,3.524303492910043
"NNC(=O)C[S@@](=O)Cc1ccc(Cl)cc1Cl
",1.232,0.5010437494169999,3.0199273959993542
"N#Cc1cccc(C[NH2+][C@H]2CCCC[C@H]2[C@@H]2CCC[NH2+]2)c1
",0.90628,0.861340236838,5.109526437208851
"Cc1ccc(N[C@H](C)c2ccc(C)c(F)c2)c(N)c1
",4.19784,0.7777609136210001,2.3900777540888463
"CCn1c([C@@H](C)NCCC[NH+]2CCC(O)CC2)nc2ccccc21
",1.1365,0.675555831953,3.95154992173212
"CC[NH2+][C@]1(CO)CCC[C@H](N2CC[NH+]([C@@H](C)CC)CC2)C1
",-0.7576,0.631156880523,5.748206476742856
"CNC(=O)c1cc(COc2ccc(NC(=O)c3cccc(C)c3)cc2)on1
",3.17392,0.689735890826,2.0169655222775815
"CCN(CC)C(=O)CCSc1nnc(-c2ccc3ccccc3c2)o1
",4.2404,0.5694641760010001,2.2386166207920257
"Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cnn1-c1ccc([O-])nn1
",2.4542200000000003,0.7003667888089999,3.1013943762657816
"O=C1CN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2N1Cc1ccc(Cl)cc1
",4.7311,0.539673610031,2.3904908653173766
"C[C@@H](CC(N)=S)[NH+](C)Cc1cc(F)cc(Br)c1
",1.6676,0.815365681232,4.4477513960677815
"CC(C)(C)[C@H](NC(=O)Nc1cccc(N2CCOCC2)c1)C(N)=O
",1.5447,0.7852504315600001,2.6341435672170697
"Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21
",2.36222,0.77661459902,2.2611600767172906
"CC(C)[C@H](C(=O)NCC(=O)Nc1cccnc1)c1ccccc1
",2.5761,0.8590692417370001,2.4142802403428973
"CC1(C)C[NH+](CC(=O)Nc2ccc(N3CCCCC3)cc2)CC[S@]1=O
",1.0412,0.850965143194,4.173223244336695
"COc1cccc(C[C@@H](C)NC(=O)c2ccccc2C(C)=O)c1
",3.2588,0.819528238998,2.2481014977393468
"CC(C)[C@H](C(=O)NCCc1nc[nH]n1)c1ccccc1
",1.9032,0.848583133288,3.189166234731849
"C[C@@H]1CC[C@@H](C)N(C(=O)Nc2cccc(F)c2I)C1
",4.0826,0.709062465337,3.172482515148192
"CN(C)C(=O)Cc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
",2.4067,0.6450040940330001,2.0330345137686177
"CC[C@@H](Oc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)NN
",1.81302,0.372582600596,3.0359040144438767
"COc1cccc(CC(=O)Nc2nnc(Cc3ccccc3)o2)c1
",2.8502,0.7490818000589999,1.982142034759248
"O=C(COCC1CC1)N1CCC[C@H](n2cncn2)C1
",0.8682,0.803691284982,2.9900692172410785
"Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc(F)cc1
",3.3674,0.48616170444,2.1885348375776648
"C[C@@H]1CN/C(=N\c2ccc(F)cc2I)S1
",3.1427,0.7863120958750001,4.030265860052946
"CCC1=NN(C(=O)OC)[C@](O)(C(F)(F)F)C1
",1.4754,0.761996653135,3.485788506868065
"COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)c1
",4.4241,0.761342444158,3.620778737075305
"C[C@@H]1CCC[C@@H]([NH+]2CCCN(C(=O)c3ccsc3)CC2)C1
",2.0576,0.8926366512489999,4.564457580681983
"C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CC[C@@](C)(CO)O2
",2.4923,0.7282996858509999,5.101350319678564
"CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1OC)N2
",4.2714,0.778304555618,3.2515224005331467
"CCC[NH2+][C@H]1[C@@H](C[NH+](C)C2CC2)C(C)(C)OC1(C)C
",0.2091,0.727668954191,5.98562493151708
"COCCOc1ccccc1NC(=O)Nc1cccc(Cl)c1
",4.0092,0.762500723648,1.7234706099340098
"CC1(C)CCN(C(=O)NCc2ccccn2)C1
",2.0231,0.853223806322,2.226580043379018
"O=C([O-])CCCCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
",-2.1032,0.507624744002,4.231470806869746
"CCc1onc(C)c1NC(=O)CCCOc1ccccc1Cl
",3.99652,0.754995523402,2.272620875797178
"COc1ccc(/C=C(/C(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)c2ccccc2)cc1
",4.5406,0.608891004796,3.765481052817053
"CC(=O)OC1CC[NH+](Cc2ccc([C@H]3C[C@H]3C)o2)CC1
",1.5134,0.857303619394,4.5830534667615215
"CCc1ccc(C2=CCN(C(=O)[C@H]3CC34CCOCC4)CC2)cc1
",3.6814,0.825105679928,3.5025861985759885
"CCS[C@@H]1CC[C@@H](N(C)C(=O)c2cc(C)no2)C1
",2.72922,0.8378830305670001,3.645647932526832
"C#CCN1CCC(C(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)CC1
",2.8278,0.758312963627,2.548997795069201
"Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)/C=C/c4ccco4)cc3C2)cc1
",3.98692,0.60875676617,2.3195505980333597
"C[C@H]1CCCCN1c1cc(N)ncn1
",1.4376,0.738558040394,2.846111733534574
"Cc1ccc(C[C@@H](NC(=O)[C@H]2CCCOC2)c2ccccn2)cc1
",3.2166200000000003,0.904513707491,2.8639202555798797
"CCSCc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1
",3.9965,0.775356797695,2.026228258694431
"CN(Cc1ccc(Br)cc1)C(=O)CNC(=O)c1cccc(Cl)c1
",3.4909,0.823559686498,1.8337505902815248
"C[NH+](C)C(C)(C)CNC(=O)c1ccoc1
",-0.0675,0.754317596603,3.621986964957763
"CCC[C@@]1(C)CCCN(C(=O)C(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)C1
",3.62914,0.7707471898720001,3.1058916249597
"CCCOc1ccc(C(=O)Nc2nonc2-c2ccc(Br)cc2)cc1
",4.5402,0.626454673958,2.064072390022796
"CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(C(F)(F)F)cc1
",4.9964,0.675646915875,2.0331871718827266
"NC(=O)[C@H]1COCCN1Cc1nccc(N)n1
",-1.2551,0.717087895316,3.2070734989137613
"CCNC(=O)c1ccc(CNC(=O)C(=O)Nc2ccc(F)c(F)c2)cc1
",1.9694,0.715685332916,1.8968679510021216
"Cc1c(CN2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cc(C#N)n1C
",1.5054,0.858126185307,3.2636281714139823
"COc1ncncc1NC(=O)N[C@@H](C)c1ccc(C)o1
",2.26932,0.895542876878,2.8935430421349717
"Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c([O-])n2)c1
",4.21214,0.362073267783,2.5923828320200957
"COc1ccc(Cl)cc1NC(=O)C(=O)N[C@H](C)C[NH+]1C[C@H](C)C[C@@H](C)C1
",1.3526,0.680416565513,4.225222630218953
"Cc1nc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc2o1
",2.8087,0.796555056387,2.208486384482041
"Cc1nc(Cc2ccccc2)sc1[C@H](C)[NH2+]Cc1cnn(C)c1C
",2.90884,0.742945734673,3.6617765988912776
"CC[C@@](C)(NC(=O)N1CCCC[C@@H]1C)C(=O)[O-]
",0.489,0.7970704622310001,3.5811637037600885
"O=C(NCCc1ccc2c(c1)CCO2)C1CCN(C(=O)c2ccoc2)CC1
",2.4256,0.879790102126,2.318738814807837
"O=C(c1cc(Cl)c[nH]1)N1CCO[C@H](c2ccc(F)cc2)C1
",3.0209,0.91663215637,2.777395152889989
"Cc1nnc2n1CCC[C@H]2NC(=O)Nc1ccccc1S(C)(=O)=O
",1.64662,0.883553039028,2.9346929357589744
"Cc1nc(CC(=O)NC[C@H]2CCS(=O)(=O)C2)cs1
",0.54492,0.894488290095,2.8935314199881965
"Nc1cn(-c2ccccc2)cn1
",1.4545,0.690914330885,2.1718052976715736
"Cc1cccnc1Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
",4.01582,0.54014711231,2.288357005407411
"COC(=O)[C@H](C)CS[C@@H]1CCOC2(CCCC2)C1
",3.0205,0.7290364661409999,4.142604035120399
"Cc1ccc(C)c2c1N[C@@H](c1cccs1)[C@@H]1CC=C[C@@H]21
",5.19144,0.682328176402,3.6267084093786965
"CC(C)COc1nc(O[C@@H](C)CC(C)C)ccc1N
",3.512,0.8014219435240001,2.9602624216836966
"C[C@H]1CCC[C@H](C[NH+](C)C[C@@H]2CCCO2)C1
",1.5064,0.774305209862,4.645169150248372
"CN(C(=O)[C@H]1CC[C@H]([NH3+])C1)C1CCC(C)(C)CC1
",1.8242,0.807070621558,4.070195876011919
"COC(C)(C)c1noc(-c2cc(C(C)C)nn2C)n1
",2.475,0.8476597251479999,3.0406697580041544
"C[C@@H](c1ccccc1)[NH+]1CC[C@H](N2CCC[C@H](CNS(N)(=O)=O)C2)C1
",-0.0901,0.677528877351,4.477440039580143
"COc1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)cc1OCc1cccnc1
",5.7096,0.39295714876,2.250595141861625
"C[NH2+][C@H](Cc1[nH+]ccn1C)c1ccc(F)c(Cl)c1
",1.1087,0.8746018778970001,4.855899727680503
"CCCCS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
",4.4752,0.771476486197,2.2093535312404957
"C[NH2+]C1CCC(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1
",1.6523,0.664577165771,3.499317466586016
"CC(=O)N[C@@H](CCC(=O)[O-])Cc1[nH+]c(C)ccc1[O-]
",-1.53998,0.712329477412,4.946789118516273
"C[C@H](NC(=O)C(C)(C)c1ccccc1)c1ccc2c(c1)OCCO2
",3.6128,0.910133122979,2.5668899473075677
"Cc1cc(=O)cc(C)n1C1(C#N)CCCCC1
",2.64812,0.7415288946459999,3.171571328158069
"O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(CCOc2ccccc2)CC1
",3.7711,0.4136788482,2.1500682211358875
"COc1ccccc1NC1CCN(C(=O)N[C@@H]2CCC[C@@H]2C)CC1
",3.4697,0.868825477488,2.8026220998225946
"C[C@H](NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OC[C@H]1C[NH+](C)C
",0.8072,0.7473681760940001,3.7482886271851963
"Cc1nc(C2CCCC2)sc1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
",3.72852,0.869963317015,3.055278922129381
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCC(c2ccc(F)cc2)CC1
",3.75044,0.8922648634010001,2.867982438964132
"Cc1ccc(S(=O)(=O)CC(=O)N2CCC(C(=O)[O-])CC2)cc1
",-0.24278,0.7872006290710001,2.446876434109832
"O=C(C[NH+]1CCC[C@H]2CCC[C@@H]21)N1CCC(C(=O)N2CCCC2)CC1
",0.6948,0.830152320282,4.2283157552545605
"COC[C@@H](O)CC[NH2+][C@H]1C[C@@H](c2ccccc2)C[C@@H](C)C1
",1.9196,0.8111269419280001,4.3492520879743495
"Cc1cc(C[NH+]2CC[C@@H](Oc3cc[nH+]cc3)C2)c(C)o1
",0.94674,0.914745409177,5.5215964186372295
"CN(C(=O)Cc1ccccc1F)c1ccc([N+](=O)[O-])cc1
",2.9394,0.635717227182,1.955372002395036
"Cc1c(C[NH+]2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)cnn1C
",2.54172,0.75184496442,4.520875999287268
"O=S1(=O)N=C(CN2CCC[NH+](Cc3ccccn3)CC2)Nc2ccc(Cl)cc21
",1.0385,0.7828165414280001,4.126498649770055
"Cc1c(Cl)ccc2c(C(=O)N3CCCC3)cc(-c3ccccc3)nc12
",5.09962,0.6181683582399999,1.9779646977151053
"CCN1CCN(C(=O)Cn2nc(C)nc2C)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O
",3.11154,0.577064936545,3.0341482079705058
"O=C(CC[S@](=O)c1ccc(F)cc1)NC(=O)NCC(F)(F)F
",1.7115,0.807854160034,2.9843056979887748
"CN(CC1CC1)C(=O)c1nnn(-c2cccc(F)c2)c1C1CC1
",2.7658,0.8476813673260001,2.4549085229738346
"CC[C@H](C)[C@@H](NC(N)=O)C(=O)NCC1(c2ccccc2)CCC1
",2.3075,0.721876807958,2.9525538179702884
"COc1ccc(NC(=O)c2c(-c3ccc(Br)s3)noc2C)c(OC)c1
",4.743519999999998,0.613360275393,2.2830813460667514
"CCc1cccc(NC(=O)NCCCCSC)c1
",3.5137,0.724515859554,1.893695064000964
"CCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c(OC)c1
",2.0195,0.598028775868,3.1861154897823862
"O=C1N/C(=C\c2cccn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
",4.228,0.536616810314,2.3225451817713534
"COc1cc2c(cc1OC)C1=C[C@@](O)(C(F)(F)F)C(=O)N1C(C)(C)C2
",2.515,0.882483355075,3.5975892721309664
"Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3N1Cc1ccc(F)c(F)c1
",3.57772,0.697398573292,4.156229326169553
"C[C@H](CCCO)NC(=O)NCCc1cccc(O)c1
",1.3949,0.608168087599,2.495911956388724
"COc1cccc(CCC(=O)N2c3ccc([N+](=O)[O-])cc3C[C@@H]2C)c1Cl
",4.1672,0.558691682771,2.7899960219214797
"CCCC(=O)Nc1cccc(N[C@@H](C)C(=O)NC(=O)Nc2ccc(C)cc2)c1C
",4.19074,0.541602101611,2.5226301078251994
"COc1ccc(N/C([O-])=C(\C#N)C(=O)c2cccs2)cc1
",2.14698,0.396944388414,2.7088973362079187
"Cc1nc2c(c(=O)n1C)CC[NH+](Cc1ccc(-c3nnn[n-]3)cc1)CC2
",-0.91838,0.688303290081,4.9044144065368664
"O=C(NNC(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1
",3.5462,0.819181924472,1.9321325849648403
"Cc1ccn2nc(N[C@H]3CCC[C@H]3C[NH3+])nc2c1
",0.8602200000000001,0.8567620811869999,4.023715565662927
"CC[C@@H](C)NC(=O)CC[NH2+][C@@H](C)c1ccc(C)c(F)c1
",2.06332,0.792869078182,3.7849375326955847
"OCCC#Cc1cc(F)cc(C[NH+]2CCCCCCC2)c1
",1.9086,0.821715306014,3.7557455119832412
"O=C(Nc1ccc(N2CCOCC2)[nH+]c1)N(Cc1ccco1)C1CC1
",2.1268,0.906007372306,3.268641120265157
"CC[NH+]1CCN(c2ccc(NCc3cc4cc(C)ccc4[nH]c3=O)cc2)CC1
",2.17342,0.6408729522300001,3.169298142953261
"Cc1nc(CSCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cs1
",4.21552,0.821744018595,2.548978242850876
"Cc1ccc(F)c(C[NH+]2CCC(C(=O)N[C@@H](C)C(C)C)CC2)c1
",2.08972,0.858935178681,3.8626076790580273
"COc1cccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)c1
",3.17942,0.668586719129,2.256628159253566
"CN(Cc1nc2ccccc2o1)c1nc2nonc2nc1N1CCSCC1
",2.3436,0.522660163133,3.0996917310687917
"CC[C@@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccc(C)c(F)c1
",2.49212,0.8928387689920001,2.8870021696186416
"CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C
",5.0586,0.648378352032,2.83380142474895
"C[C@H](SCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)OCO2
",3.1873,0.6374449097479999,2.63848334743685
"CC[C@H](NC(=O)c1cnc2c(C)cccn2c1=O)c1ccc(Cl)cc1
",3.53742,0.759908591956,2.620021559843254
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1cnc(Cl)cc1C
",3.28682,0.494247625629,3.091571125662597
"O=C1N[C@]2(COC3(CCN(C(=O)Cc4ccccc4Cl)CC3)C2)Nc2ccccc21
",3.2158,0.7628010770810001,3.9903550743834484
"CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSc2cccs2)C1
",0.206,0.7450515325939999,3.76152713946437
"O[C@H](CCc1ccccc1)C1(N2CCOCC2)CCCC1
",2.6251,0.901402382643,3.108418651649295
"CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1
",4.5911,0.777325304164,2.584943982215389
"O=C([O-])c1ccc2c(c1)C(=O)O[C@H]2c1ccc(F)cc1
",1.449,0.7830723276129999,3.0771850751020047
"CC(C)CCCNC(=O)N[C@H](CO)c1ccc(Cl)cc1
",3.1088,0.668747982701,2.4442146705066
"CC(C)(C)N1C[C@@H](NC(=O)Nc2cccnc2Cl)CC1=O
",2.2559,0.82464005978,2.9457377844689354
"CCCN[C@]1(C#N)CCC[C@@H](Sc2ncccn2)C1
",2.77328,0.833041993528,3.741027184325169
"O=C(c1nn(-c2ccc(F)cc2)cc1[O-])N1CCCSCC1
",1.6641,0.8512337038590001,2.804246434109833
"O=C(C1CCN(c2ccc(-c3ccco3)nn2)CC1)N(Cc1ccccc1)c1ccccc1
",5.1864,0.399026092879,2.3270311552882297
"CCCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1
",3.6281,0.643132095563,1.819395282570925
"CCn1c(=O)c(C#N)c2n(CC)c3ccccc3n2c1=O
",1.32738,0.719359031427,2.6583603313075006
"CCN(C[C@@H]1CC[NH+](Cc2ccccc2)C1)C(=O)c1ccc(F)nc1
",1.7878,0.818814367056,4.019097973480791
"CN1CCO[C@H](CNC(=O)N2CC[C@@](C)(C(=O)[O-])C2)C1
",-1.5115,0.7211244158429999,3.7991443858424376
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)N[C@H](CCO)c1ccccc1
",2.0238,0.7144275478899998,3.4688272972251246
"O=C(/C=C/c1cccs1)OCC(=O)N1CCc2ccccc2C1
",2.8894,0.635518380044,2.227460324064534
"Cc1nc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)no1
",1.61422,0.8665437105310001,2.150388530370284
"Cc1nn2c(=O)c(NC(=O)c3ccc(Cl)cc3)cnc2s1
",2.36512,0.786745796329,2.2485221080462505
"COC(=O)COc1cccc(NC(=O)C(C)C)c1
",1.8329,0.816269223354,1.7179083616277069
"CS(=O)(=O)[C@@H]1CCC[C@H](S(N)(=O)=O)C1
",-0.3693,0.7394318695640001,3.6668369383809
"CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3COc4ccccc4O3)nc12
",4.2107,0.589652968452,3.2937074833290527
"C[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)NC2)Cc1ccc(Cl)cc1
",3.7908,0.8419413684370001,2.6506754676695583
"Cc1cc(C)n(CC[C@H]2CCC[C@]2([NH2+]C(C)C)C(N)=O)n1
",0.8860399999999999,0.829248498327,4.343113535873969
"CN(Cc1nnc2ccccn12)C(=O)c1cc2c(F)cccc2s1
",3.3553,0.5637898600869999,2.463887653488346
"CC[NH+](CC)CC(=O)N1CCN(Cc2ccoc2)CC1
",-0.1515,0.8128034995829999,3.3794704512618834
"CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2Oc2ccccc21
",4.5231,0.6531554328570001,2.1358940100959654
"COCc1cc(C(=O)NCCc2nc3ccccc3n2C(C)C)no1
",2.7241,0.710273430716,2.390249936068301
"CSc1nc(C2CC2)nc(C)c1C(=O)NCCCc1ccc(O)cc1
",3.45252,0.441308654412,2.3813099174953245
"CCCc1cc(C(=O)N[C@@H](C)Cn2cccn2)sc1C
",3.02402,0.8793178560770001,2.9002262838932147
"CC(=O)C[C@@H]1CCCCC[NH+]1[C@@H]1CCOC1
",0.5819,0.777531493027,5.0584479282238375
"CC(=O)c1sc(NC(=O)c2sc3cc(F)ccc3c2Cl)nc1C
",4.91362,0.639100768816,2.3326804323144934
"C[NH2+]Cc1cc(OC)ccc1OC[C@@H]1CN(C)CCO1
",0.0978,0.824761068533,3.5307022671205135
"COCC1CCN(C(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2=O)CC1
",2.2484,0.912449749432,3.106092366763564
"CC[C@@H]([NH2+][C@@H](C)c1ccc(F)cn1)c1c(C)noc1C
",2.60124,0.911776701215,4.278415155073208
"Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)c1cc(-c2cccs2)nc2c1cnn2C(C)C
",4.43312,0.399960682939,3.4877727721718412
"Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C
",5.01514,0.430518760789,2.2321788591633
"COc1cccc(F)c1[C@H]([NH3+])c1ccc(Br)o1
",2.5211,0.945379130243,3.4157500128253813
"C[C@H](C(=O)N[C@@H](C)C1CCCCC1)c1ccsc1
",3.9366,0.847931101587,3.1208901044725335
"O=[N+]([O-])c1ccc(CNc2ccc(Br)cn2)cc1
",3.3644,0.68119398962,1.9336751544987028
"CCN(C(=O)CS(=O)(=O)C(C)C)[C@H](C)c1ccc(F)cc1
",2.5584,0.8088076831290001,2.8064345235193606
"CN1CCCc2cc([C@@H](CNC(=O)NC3CC3)N3CCOCC3)ccc21
",1.9039,0.849318283324,2.8390833296137874
"CCc1nn(C)cc1CNC(=O)N[C@@H](C)CCc1ccc(O)cc1
",2.5086,0.728719991284,2.8372077463215484
"Cc1nccn1-c1ncccc1NC(=O)c1ccc(-n2cccc2)nc1
",3.01372,0.610637818224,2.472414712135725
"C[C@@]1(c2c(F)cccc2F)NC(=O)N(CCOc2ccccc2)C1=O
",2.8108,0.841734777793,2.6328272741289678
"Cc1cnc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)s1
",3.06972,0.780940650361,2.2770376260336462
"CC(C)n1c([C@H](C)NC(=O)CCN2CCCC2=O)nc2ccccc21
",2.8069,0.871997113737,2.7598637576454514
"CCOc1ccc(C[NH+](Cc2ccc(C#N)cc2)C(C)C)nc1
",2.34548,0.854737589743,3.640335861644672
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](SC(C)C)CC2
",2.4346,0.896636137069,3.8531349639892216
"Cc1cc(-c2ccccc2)nc(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)n1
",3.50242,0.488796721729,2.9725542056253484
"CC(C)CN1CCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)[C@H](C)C1=O
",-0.6686,0.822970505113,3.2094685672170686
"N#Cc1ccc(OCC(=O)N2CCC[C@@H]2c2ccc(O)cc2)cc1
",3.00638,0.928982959015,2.4646174802605483
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2nnc(C(C)(C)C)s2)C1
",1.0227,0.7911470132800001,4.247954021703928
"O=C(C[NH+](CCO)C1CC1)N[C@@H]1CCOc2ccccc21
",-0.334,0.6962476587659999,4.182347665428625
"COCCNC(=O)C(=O)NCC(F)(F)F
",-0.5725,0.520327415513,2.203957970874922
"Cc1nc2ccccc2n1C[C@H](C)C(=O)NCCSc1nccn1C
",2.62282,0.519805080166,2.89863448044378
"Cc1ccc(NC(=O)NCc2ncccc2C)cc1-n1nnnc1C
",2.30426,0.7623593580149999,2.3312399685710083
"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccc(Cl)n1
",1.4806,0.521770455209,4.214056190837913
"CC1=C(C)/C(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=CC1=O
",3.7384,0.450423381185,2.692960779651788
"CC(C)c1n[nH]c(C(=O)NCC2(O)CCSCC2)c1Br
",2.2835,0.76950999379,3.2632234876991304
"CCOc1c(F)cccc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",4.2408,0.716261586072,2.253120111170721
"C[NH+]1CC[C@@H](N[C@@H]2CCOc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1
",2.4063,0.89358811597,4.347046242180362
"O=C(Nc1cccc([N+](=O)[O-])c1)OCC[C@H]1CCCC[NH2+]1
",1.6493,0.642254931959,3.6642597682746065
"COc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1F
",1.6322,0.858756026781,2.7748221480802013
"COc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C)cc1OC
",4.6032,0.693463785731,2.7481981155820225
"CCCC(=O)N1CSC[C@@H]1C(=O)NC[C@H](C)N(C)c1ccccc1
",2.3291,0.821865714331,3.2171857697671857
"CCCC1CCC(O)([C@H]2CCOC3(CCSCC3)C2)CC1
",4.4002,0.8016181597480001,4.227784945120824
"CNC(=O)c1cc(C)ccc1NC(=O)c1cccc(Br)n1
",2.76442,0.83356322888,2.0765186867451675
"CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2
",2.9898,0.730569655977,3.132477237603707
"CCC[NH+](CC(=O)Nc1cc(Cl)ccc1F)Cc1nc2ccsc2c(=O)[nH]1
",2.2107,0.561005475129,3.922611826279648
"CCc1cn[nH]c1[C@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1
",4.1769,0.718094149724,3.085915318687149
"Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1
",2.82802,0.7044932706720001,2.087643754793996
"O=C(Nc1ccc(-c2nccs2)cc1)c1ccccc1I
",4.667,0.614471310717,1.9512080592720176
"O=C1/C(=C/Nc2cccc([N+](=O)[O-])c2)CCc2ccccc21
",3.7197,0.516694130907,2.264888192351592
"O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCCn1cccn1
",2.6429,0.641145908378,2.562622850477835
"O=C(CCN1C(=O)CCC1=O)O[C@H](c1ccccc1)c1cccnc1
",2.2533,0.5976631474790001,2.694167768634463
"CCCn1c(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)nc2ccccc21
",4.5439,0.485005869831,2.065452284158587
"C[C@@H](c1ccc(C(=O)[O-])o1)[NH+](C)Cc1ccoc1
",0.012,0.833223155308,4.935037778680679
"C=CC1CC[NH+](Cc2c(C)nc3sc(C)cn23)CC1
",1.99354,0.8553352143490001,4.347946379421952
"CCC1CCC(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)CC1
",2.7561,0.85963472565,2.544202465035669
"CCNS(=O)(=O)[C@@H]1CCN(Cc2ccc(F)cc2C(=O)OC)C1
",1.1259,0.793170839532,2.9364955911459396
"O=C([C@H]1COc2ccc(F)cc2C1)N1CC[NH+](C2CCCC2)CC1
",1.0465,0.889699236305,4.012660710074212
"Cc1nc2ccccc2c(C)c1CC(=O)NNc1ccccc1
",3.53744,0.7079351978919999,1.9918125002465616
"COC(=O)C[C@@H](C)C(=O)NCC1(C)Cc2ccccc2C1
",2.1069,0.848020326925,3.0124671157547107
"C=CCCC(=O)N1CCC[C@@H](c2[nH+]ccn2CC2CCC2)C1
",2.7745,0.740477704735,3.940709944589632
"O=S(=O)(NC[C@@H](c1ccccc1)N1CCOCC1)c1ccc(F)cc1Cl
",2.8309,0.806884731971,2.5749464896969485
"CNC(=O)[C@H](CC(C)C)NC(=O)c1ccnc(OC2CCCCC2)c1
",2.6836,0.79126221839,2.7437171642388574
"Cc1ccc(N2CC[C@@H](NC(=O)NCc3nc(C)c(C)o3)C2=O)cc1
",2.20456,0.894145958735,2.8815081532498468
"Cc1c(Br)cccc1C[S@](=O)CC(=O)N(C)CC1CC1
",2.87462,0.7782221508409999,3.1376804047723366
"CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)c1
",0.2776,0.423153687907,3.44124988336866
"Fc1ccc(Cn2nnnc2[C@@H](c2cccc(F)c2)N2CCOCC2)cc1
",2.4212,0.68951946737,2.686621827304604
"COc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccccc2Br)cc1
",2.8162,0.81938872859,3.8149425011603872
"Cc1ccc(/C=C/C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)o1
",1.85382,0.8209048438969999,2.3705454669458743
"C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)NCCC1=CCCCC1
",3.6205,0.7156568712360001,2.7797202526907117
"C[C@@](O)(CNC(=O)/C=C/c1ccccc1OC(F)F)c1cccs1
",3.3866,0.7357517117100001,3.0887179644616167
"C[NH+](Cc1ccccc1C[NH3+])[C@H]1CCOC2(CCCC2)C1
",0.935,0.863678112333,5.2075516569028375
"COC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)C[C@@H]1C
",1.4966,0.782077071385,2.7319375893918
"O=C(/C=C/c1ccccc1)N[C@H](Cl)C(Cl)(Cl)Cl
",3.7511,0.498906732012,2.923525840050884
"Cc1csc(NC(=O)CN2CCN(CCn3cc[nH+]c3-c3ccccc3)CC2)n1
",1.99042,0.649080515919,3.024601754100411
"O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccccc2F)CC1
",1.9535,0.773653226477,2.140836612725595
"CCCN[C@@H]1[C@H]([NH+]2CCC(COC)CC2)CCC1(C)C
",1.4845,0.779680835271,4.860409235992288
"COc1cccc(OC)c1C(=O)NCC1(c2ccccc2)CCOCC1
",3.182,0.852100013116,2.1967408740790457
"COC(=O)CCCCNC(=O)N[C@H]1c2cccc(F)c2CC[C@@H]1C
",3.0916,0.611855776058,3.1880323828555888
"CCOCCN(C)S(=O)(=O)/C=C/c1ccccc1Cl
",2.6088,0.7253842163330001,2.4937598902700793
"Cc1[nH]c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc1Cc1ccccc1
",4.98982,0.299057216004,2.7747697018422937
"CCC1CCC(NC(=O)NCCNc2ncccc2C#N)CC1
",2.63318,0.701632123062,2.3685894233234848
"COC(=O)N1CCN(CCNC(=O)c2ccc([N+](=O)[O-])o2)CC1
",0.3016,0.624615846449,2.279523186435373
"Cc1ccc[nH+]c1N1CCN(C(=O)C[NH+]2CCC[C@H](O)C2)CC1
",-1.50268,0.754492923942,5.108657314473787
"O=c1cc(-c2ccc(Cl)cc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1
",3.4125,0.737956417067,2.1573049297055977
"CC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1
",3.3048,0.7510276758259999,2.479655186216881
"O=C(CC[NH2+]CCn1cccn1)N1CCc2ccccc21
",0.4259,0.7990897334370001,3.179050568322988
"O=C(CSC(=S)N1C(=O)CCC1=O)Nc1ccc(F)cc1
",1.9313,0.682974442614,2.3948346018645306
"CC[C@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1Cl
",4.5202,0.714708735479,2.3788947466564405
"Cc1cc(Cc2cccc(Cl)c2)cc([C@H]2CC[NH+](CC(=O)NCc3ccccn3)C2)n1
",2.71782,0.5966986342230001,4.024308517829622
"CCc1ccc(NC(=O)C(=O)N[C@H](C)C[C@@H](C)CC)cc1
",3.1284,0.780337321329,2.7144827666432008
"Cc1ccc(Br)cc1[C@H]([NH3+])Cc1cccc(F)c1F
",3.56142,0.87124365627,3.1966188783492004
"CCNc1nc(S[C@@H](C)C(=O)NC(C)(C)CC)nc2ccccc12
",3.847,0.570136167817,2.8088065042800068
"O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccccc1
",3.8625,0.5761201143460001,2.0198369209997686
"CCn1c([C@H](C)NCCC[NH+](C)C)nc2ccccc21
",1.2414,0.7545664149779999,3.579251558618488
"Cc1cc(NC(=O)C(C)(C)C#N)n(-c2cc(C(F)(F)F)ccc2Cl)n1
",4.3412,0.836581881595,2.6658903970158043
"COc1cccc2c1=C1N=C[NH+]=C(N3C[C@]4(C)C[C@H]3CC(C)(C)C4)[C@H]1[NH+]=2
",-1.6926,0.672366788756,6.098190008939166
"CCC[NH+]1CCN(C(=O)[C@@H]2C=C(c3ccc(Cl)cc3)N=N2)CC1
",1.6524,0.902140710245,4.513956130606479
"Cc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1I
",2.3738200000000003,0.46803837679,2.102118957836172
"Cc1cccc(N2CCN(C(=O)NCCC[NH+]3CCC[C@H](C)C3)CC2)c1C
",1.83994,0.7786291227490001,3.9370518949463658
"Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)ncn2)n1
",3.39474,0.505803984468,2.3058498574485498
"CCC[C@@H](C)NC(=O)[C@H](C)Sc1nnc(C)n1N
",1.08572,0.6051376640730001,3.1124775479114484
"CCN1CCCNc2cc(Cl)c(Cl)cc21
",3.6353,0.7909665116269999,2.472528723199522
"Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1
",-0.34428000000000003,0.459476185789,3.0772347901149413
"CNc1nc2c(c(C(=O)N3CCCC3)n1)CN(C(=O)[C@H]1CC13CCC3)CC2
",1.8292,0.885379769352,3.7404254103700447
"CCOCCNC(=O)c1cc(C)cc(F)c1
",1.90042,0.781905538568,1.8850760977259549
"COCCc1nc(C)c([C@H](C)[NH2+][C@@H]2CC3(CCC3)Oc3ccccc32)s1
",3.71132,0.81604939677,4.599109599142468
"O=C(CN1CCN(C[C@H](O)c2cccs2)CC1)N1CCCCCC1
",1.8017,0.8849562735200002,2.6245106001841023
"Cc1cc2occ(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1C(C)C
",4.84364,0.4829365164600001,2.501502630257137
"Cc1c(C(=O)N[C@H](C)[C@H]2CCCO2)cnn1-c1ccc([O-])nn1
",0.34162,0.891601181758,3.73934506057384
"CCCC1=NN(c2ccccc2)C(=O)/C1=C(\C)NCCc1c[nH]c2ccccc12
",4.7769,0.549055445807,2.473404481960785
"CC[NH+](CC(=O)Nc1c(C)cccc1C)Cc1ccc(F)cc1
",2.48604,0.842748068636,3.3812361131239617
"CCOCCS(=O)(=O)[C@H](C)c1ccccc1
",2.1989,0.720312733275,2.6400004973166418
"CC(C)[C@@H](CNS(=O)(=O)c1ccc(Br)cc1Cl)N1CCOCC1
",2.7376,0.75730504966,2.8290318548822033
"CCOc1ccc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1
",3.92888,0.487774329173,2.2844994595705668
"CC[C@@H](NC(=O)c1c(C(C)C)nn(C)c1Cl)C(=O)N1CCOCC1
",1.5641,0.876204272726,3.0039562299389613
"O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)N1CCN(c2ccccc2)CC1
",2.6162,0.413951615615,2.470658491869175
"C[NH2+]C[C@H](C)C(=O)N[C@@H]1CCCCC1(C)C
",0.9007,0.747452062499,4.337067708180208
"COc1cc2nc3n(c(=O)c2cc1OC)CCCC/C3=C\c1ccc(C(F)(F)F)cc1
",5.157,0.554044540754,2.453697868058629
"CCOC(=O)C1(C)CCN(C(=O)c2[nH]nc(C3CC3)c2Cl)CC1
",2.7459,0.851216348572,2.89865405868812
"Cc1nc([C@H]2CCCN2C(=O)CN2CCCC2=O)nc2c1CC(=O)N2CCc1ccccc1
",2.20272,0.679632135562,3.2068118086251705
"CS(=O)(=O)C[C@@H](NC(=O)N1CCC[C@@H](O)C1)c1ccccc1
",0.9386,0.874648874727,2.9703883479587483
"CCC[C@H]([NH2+][C@@H]1CCCS[C@@H]1C)c1cccs1
",3.4368,0.8488435343549999,4.7695684850607485
"CC(=O)c1ccn(CC(=O)Nc2cccc(Br)c2)c1
",3.0919,0.8690595212989999,2.1645659246565927
"C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O
",1.8406,0.900522187475,3.197078801649196
"COc1ccc(OC)c(/C=C/c2sc3ccccc3[n+]2C)c1
",3.9134,0.658852942241,2.433138741802141
"Cc1cc(NC(=O)Cc2noc(C(=O)NCc3cccc(Cl)c3)n2)no1
",2.13062,0.678401470078,2.4130078678420386
"OCC[C@H](CNc1ncnc2cccc(F)c12)c1ccccc1
",3.347,0.7192114976299999,2.7504504213903225
"Cc1ccc(-c2nnc(CSCc3nc(C)cs3)o2)cc1
",4.24334,0.675734042565,2.372167453975674
"COc1cc(C(C)=O)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C
",3.0405,0.794674159834,2.6281916806707795
"OC[C@H]1CCC[NH+]1CC[C@@H](O)c1cc(F)cc(F)c1
",0.4279,0.743065014588,4.7680185106172255
"O=C(Cn1cccn1)NCCOc1cccc(Cl)c1Cl
",2.3851,0.833480002131,2.13004454033071
"CCNc1scc(C)[n+]1/N=C/c1cc(Br)c(O)c(Br)c1
",3.88862,0.563882542176,3.4454288023844453
"Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",3.1642200000000003,0.6328637041080001,2.8131640446235604
"C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-0.1051,0.507477076981,3.9210476495085715
"Cc1nn(CC(=O)OCCc2cccs2)c(=O)c2ccccc12
",2.55232,0.6740905144670001,2.1803677450018064
"C=CCN(CC=C)C(=O)/C(C)=C\c1ccccc1
",3.2905,0.5431041300339999,2.4798609644534526
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)N([C@@H]1CCS(=O)(=O)C1)N(C)C
",1.5996,0.7525999773280001,3.281851336580712
"Cc1ccc(-c2cc[nH]c(=O)c2)cc1
",2.35032,0.727093199572,1.8812217395382904
"O=C(Nc1ccc(-c2cn3c(C(=O)N4CCCC4)csc3n2)cc1)c1ccccc1
",4.5511,0.507353119416,2.1852934383325966
"CC(=O)Nc1cc(NC(=O)N[C@H](c2ccc(F)cc2)C(C)(C)C)ccc1C
",5.00142,0.6780885473430001,2.545882984285305
"COC(=O)c1ccc(C[NH2+]CC[C@H]2CCCO2)[nH]1
",0.4338,0.582654083037,4.063593940698256
"CC(=O)N[C@@H](CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)c1ccccc1
",3.10922,0.61441861009,2.396373036192992
"O=C(c1ccc(Cl)cc1Cl)N1CC(=O)N(CCc2ccccc2)C(=O)C1
",3.0471,0.744720048286,2.0782697423614493
"COc1ccc(Cl)cc1NC(=O)NC[C@@H](O)Cc1ccccc1
",3.0737,0.7508706890100001,2.2652743231831334
"Cc1c(-c2cccs2)n[nH]c1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1
",4.65902,0.440721462656,2.5682781752845614
"Cc1ccc2nnc(C#N)c(Nc3ccn(C)n3)c2c1
",2.287,0.7691594978399999,2.67111336624164
"CC[C@H]([NH2+][C@@H]1CCCc2ccc(F)cc21)c1ccc2c(c1)CC(=O)N2C
",3.4367,0.879477498988,4.024505072921654
"C[C@@H](CCCO)NC(=O)N[C@H]1CC[C@@H](C)C[C@H]1C
",2.2713,0.7078310760500001,3.4168266407868426
"CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NC1CCCCC1
",4.0265,0.805160388458,3.2986514490103485
"C[C@H]1CC[C@@H](C)C[NH+]1[C@@H](C[NH3+])c1ccc(C2CC2)cc1
",1.5503,0.842667424146,4.9841204167797715
"C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
",1.21068,0.879110993457,2.7407790132259144
"Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCC2)cc1[N+](=O)[O-]
",3.3042199999999995,0.640024360793,2.0135343130997203
"COc1ccc([C@@H](C)Nc2ncc(Cl)cc2F)cc1
",4.0558,0.883557096966,2.4473224063161543
"C[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",0.3199,0.6883613465970001,4.816670943807678
"C[C@H](O)C(=O)N1CCN(Cc2cnc3ccc(Br)cn23)CC1
",1.1218,0.8950018095129999,2.991644045972121
"Cc1noc(C)c1CN1CCN(Cc2cnc3cnccn23)CC1
",1.6519400000000002,0.732475592734,2.6329132435504565
"CCO[C@@H]1C[C@H]([NH+](C)Cc2ccc([N+](=O)[O-])o2)C12CCCC2
",1.9403,0.647518145431,5.153781701458478
"CNc1nc([C@@]2(C)CCCO2)nc2sc3c(c12)CCCC3
",3.6374,0.895884107007,3.508117939775235
"Cc1ccc(NC(=O)[C@@H]2CCO[C@@H]2C)cc1[N-]S(C)(=O)=O
",2.3233200000000003,0.925433392573,4.106074669477208
"Cc1ccsc1CNC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1
",3.36922,0.8769020583120001,2.5210295203943267
"[NH3+]Cc1ccc(NC(=O)Cc2ccc(F)c(F)c2)nc1
",1.2829,0.894418927209,2.5577866745123163
"Cc1noc(C)c1[C@H](C)NC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",0.5223399999999999,0.8934324651919999,4.1644604765566005
"COc1cc(C)c([C@H](O)[C@]2(C)CCCO2)cc1OC
",2.61472,0.907022493534,3.4389410950298487
"CCC(CC)[C@]1(CC(C)C)CCC[NH2+]1
",2.5647,0.69752770141,4.794203089809878
"C[C@@]1(NC(=O)CCn2nc3ccccn3c2=O)CCOC1
",0.1813,0.893272002917,3.259739768274605
"Cc1nn(C(C)(C)C)cc1[C@@H](C)NC[C@](C)(O)c1ccc(F)cc1
",3.64392,0.85501012708,3.4136807432172427
"CCCCC[C@H]1C[NH+]=C(N)N1c1cccc(Cl)c1
",1.5042,0.8013147917910001,3.613860578359237
"Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1
",4.57332,0.441439714244,2.336114226433182
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC[C@@H]1CCCCO1
",1.90832,0.8422638496070001,2.9844551035085765
"COc1ccc(C(=O)NC[C@@H](O)C2CCCCC2)cc1OC
",2.3748,0.8470449206180001,2.3740452866669117
"Cc1cccc(NC(=O)C(=O)NCc2ccc(C)s2)c1
",2.61984,0.850376435665,1.956957553633197
"CCC[C@@H](C)C(=O)Nc1ccnc(C(=O)N(C)C)c1
",2.1581,0.8880990879870001,2.591683236163332
"Cc1ccc(/C=C2/SC(=N)NC2=O)c(C)c1
",2.44211,0.730411182887,2.7881788949287523
"Cc1cc2c(c(=O)n1CCO)[C@H](c1ccccc1Cl)C(C#N)=C(N)O2
",2.0206,0.8789402676270001,3.0343556448886435
"C[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
",3.3843,0.825044236595,2.8958858609803317
"Cc1cc([C@H]([NH3+])C2CCCCCC2)sc1Br
",4.07242,0.7681914344769999,3.7761930847292287
"Cc1ccc2nc(SCC(=O)NNC(=O)C3CC3)[nH]c2c1
",1.52082,0.595833660946,2.209159135425651
"CN(C(=O)NC1CC[NH+](C2CC2)CC1)C1CCC(c2ccccc2)CC1
",2.5639,0.8528854046459999,3.386657181771353
"O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1
",3.2744,0.7478873079039999,3.1281272290672115
"Cc1cnn(Cc2cnc(NN)s2)c1
",0.98192,0.592170403814,2.8346194318459847
"CC(C)(C)N(Cc1ccccc1)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O
",2.0173,0.921632301424,2.3943430998480064
"CS[C@H]1CCC[C@H](NC(=O)N2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)C1
",0.8742,0.6958286301000001,5.06974858211319
"CCOc1ccc(N2C(=O)/C(=C/c3nc4ccccc4[nH]3)C([O-])=NC2=S)cc1
",2.4355,0.544480543051,2.897142929278047
"COc1ccc([C@@H]2CCCN2C(=O)c2cncc(Br)c2)cc1
",3.83,0.8086093928820001,2.4594637907434773
"CC[C@H](C)[C@@H](NCc1ccc([O-])c[nH+]1)C(=O)OC
",0.2516,0.754176950095,4.736017854033896
"CCOc1ccccc1NC(=O)c1sccc1-c1ccccc1
",5.0661,0.68309803735,1.7997051001839353
"CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(-c3noc(C)n3)cs2)CC1
",3.54462,0.541388445432,2.4889086570197723
"CNS(=O)(=O)c1ccc([C@H](C)NC(=O)/C=C\c2cc(C)ccc2OC)cc1
",2.80232,0.71004275936,2.5892196772480247
"COc1ccc([C@@H](O)[C@H](C)NC(=O)CC[C@@H]2CC[C@H](C)O2)cc1
",2.5810000000000004,0.807852666199,3.4076489616698598
"CC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1
",2.713,0.632069235668,2.194849814351804
"COc1ccc(C)cc1NC(=O)Cn1nc(N(C)C)c2ccccc2c1=O
",2.4182200000000003,0.7504741526369999,2.1547690387610974
"Cc1cnc(C[NH+]2CC[C@@H](C)[C@H]3CCCC[C@@H]32)o1
",1.96652,0.8731077176049999,5.115011763356579
"Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1
",2.92792,0.623395031498,2.248243504917479
"CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(Cl)cc1
",3.01068,0.8977430524,2.8272368150287437
"COc1cc([N+](=O)[O-])ccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
",4.6065,0.363313296494,2.8494736045240856
"CC(=O)N[C@H]1CCCN(C(=O)Nc2ncc(C)s2)C1
",1.58392,0.872364840185,2.764616165387272
"FC(F)c1nnc2ccc(Nc3cnn(-c4ncccn4)c3)nn12
",1.7812,0.613461070953,2.935605990803205
"Cc1cccc(NC(=O)[C@@H](C)Sc2nc3ncccc3o2)c1
",3.65052,0.724919463989,2.6351495050291938
"CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCOC)ccc1O
",4.09584,0.539157553056,2.999288322390491
"Cc1ncc([C@H](C)NC[C@H](O)c2ccc(OC(C)C)cc2)s1
",3.62292,0.796849768221,3.1084730894467687
"CCCCSCC(=O)N1CCC[C@H](O)C1
",1.503,0.736076512491,2.66826256334965
"COC(=O)[C@H](C)Nc1ccc(F)cc1I
",2.4037,0.685905301655,2.6549611897232754
"C=CCN(C(=O)Cc1csc(-c2ccco2)n1)c1nc(-c2ccccc2)cs1
",5.2883,0.37698246098,2.5692788392217634
"CC(=O)Nc1ccccc1OCC(=O)N(CCC#N)c1cc(C)cc(C)c1
",3.58752,0.7926308795129999,2.259095192607253
"CC[NH2+][C@@H](C)[C@@H]1CCC[NH+]([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",-0.3911,0.7521498639640001,5.92711909178565
"CO[C@H](C)[C@H](O)CC1CCOCC1
",1.1989,0.728955727113,3.3991807180822047
"CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)C=C(C)[C@H]3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O
",-1.1117,0.474198797732,4.682843074803998
"CNC(=O)CC1CCN(C(=O)NCc2ccccc2COC)CC1
",1.8907,0.84024898468,2.1834463786506517
"O=C(NCCc1nc(C2CCCCC2)cs1)C1[C@H]2CCCC[C@@H]12
",4.2857,0.838103043078,3.458096819789927
"COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)[NH+]1CCCCCC1
",1.0177200000000002,0.657194256442,4.0176778825504735
"COc1cc(C)sc1C(=O)NCCc1c[nH]c2cccc(C)c12
",3.82734,0.724529565432,2.407944033328864
"O=C(C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1)N1CCCCC1
",3.0202,0.6803120159360001,2.382433257836073
"Cc1nnc2ccc(N(C)[C@@H](C)c3cccnc3)nn12
",2.0251200000000003,0.730598455194,3.0875306072014848
"O=C(Nc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCC[NH+]2CCCC[C@@H]12
",3.3893,0.8528814626860001,4.348382977749614
"Cc1cccc(OCC(=O)Nc2cccc(NC(=O)Cc3ccccc3)c2)c1
",4.19372,0.625790381383,1.7104212198763395
"COC(=O)Nc1sc2c(c1C(N)=O)CCCCC2
",2.2942,0.8087498493909999,2.201281887530376
"CC(C)(CNC(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1ccccc1
",3.6781,0.722712988741,1.9271494051643983
"N#Cc1c(F)cccc1NCCNC(=O)c1cc[n+]([O-])cc1
",1.17268,0.498566563377,2.5072439527202555
"COc1cc(OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1Cl
",5.2197,0.461967876686,2.088822154383987
"CC(C)Oc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
",4.2619,0.647772321497,2.2309361017037084
"COC[C@H](C)NC(=O)Nc1ccccc1OC
",1.8516,0.828069897191,2.169498948995594
"Clc1cccnc1N1CCO[C@H](c2ccccc2)C1
",3.3129,0.825197215362,2.4679869045537672
"NC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ccccc3n2)C1
",3.9329,0.55548565169,2.9846931671767702
"COc1cccc(O[C@H](C)CNC(=O)N2C[C@H]3CC=CC[C@@H]3C2)c1
",3.0701,0.834243962309,3.4245526582033183
"COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)c[nH+]2)CC1
",2.4231,0.566006884752,3.0975201532158856
"CC(C)(C)CC(=O)N[C@H]1CCN(C(=O)c2ccc(Oc3nccs3)cc2)C1
",3.7023,0.8254378939489999,2.872107777696652
"CCc1c(C(=O)N(C)CCCS(C)(=O)=O)[nH]c(C)c1C(C)=O
",1.59482,0.7769356434110001,2.638520928036959
"CS[C@@H](C)c1cccc(NC(=O)NCCc2nc(C)no2)c1
",3.16622,0.842251951876,2.8725916886520224
"Cc1ccc(CN2C[C@H](C(=O)NCCC[NH+]3CCCCCC3)CC2=O)cc1
",1.30872,0.7173311561560001,3.636328441041404
"Cc1ccc(CC[NH+]2CCN(Cc3nccn3C(F)F)CC2)cc1
",1.5298200000000002,0.874392765529,3.558299693622125
"O=C(COc1ccc2ccccc2c1)NCC(F)(F)F
",2.8971,0.928937087585,1.8452957404463817
"COC(C)(C)c1noc(-c2ccc3c(c2)NC(=O)CO3)n1
",1.949,0.934202292059,2.770078561762027
"O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.4686,0.5495071909870001,2.068882534730708
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)Cn2c(C)c(C)sc2=O)C1
",1.96444,0.7796164951860001,3.2526555864478386
"C#CCNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F
",1.7882,0.699164014349,2.5992625879559874
"COc1ccc(/C=C(\C#N)C(=O)NCc2ccc(C)s2)cc1
",3.2885,0.668861032001,2.1900218683530106
"Cc1nn(Cc2ccccc2)c(C)c1CNc1cncc(C(N)=O)n1
",2.04924,0.720921020906,2.352481138668516
"Cc1cccc(C(=O)N[C@H]2CCCCC2(C)C)c1O
",3.39922,0.839852254266,2.7490712452131056
"CN(Cc1ccccc1C(F)(F)F)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",4.6066,0.7044836973299999,2.9379602644506893
"Cc1oc(-c2cccs2)nc1CC(=O)NCC1([C@@H](O)C(C)C)CC1
",3.16732,0.794372688858,3.3413799308534324
"O=C(C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/C=C/c1ccccc1
",1.8559,0.556732050735,3.2420415033868655
"C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1CCCO1
",2.4025,0.902854296337,2.6560911936491785
"CS(=O)(=O)c1ccc(OCCc2ccc(OC(F)(F)F)cc2)cc1
",3.6102,0.7696665126610001,1.900744692101908
"Cc1noc(C)c1CNS(=O)(=O)c1ccc(Cl)c(C[NH3+])c1
",1.16524,0.8696441456180001,2.874670341079943
"CC1CC[NH+]([C@@H](C)CNS(=O)(=O)c2ccc(CC#N)cc2)CC1
",0.73428,0.81805653097,3.939569286200884
"Cn1ncnc1CNC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1Cl
",2.4772,0.897482268982,3.288145094490905
"Cc1ccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)c(=O)[nH]1
",2.0531200000000003,0.795800654229,2.583624729631211
"COc1ccc(/C=C(\C)c2ccncc2)cc1
",3.6507,0.7740039071170001,1.898796252170225
"C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cnn(C(C)(C)C)c2)C1
",1.3188,0.812800810736,4.49425271906919
"COc1ccc(-c2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4SC(C)C)o2)c([N+](=O)[O-])c1
",4.58167,0.27692397269200003,3.186365891056264
"Cc1cc2occ(CC(=O)N(C)Cc3cccc(C#N)c3)c2cc1C
",4.12242,0.694420555812,2.3250727746381803
"CC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc3[nH]c(C)cc(=O)c3c2)c1
",3.70062,0.638722141723,2.1136814125405845
"CCNC1=NN=C(c2ccc(NC(=O)CC)cc2)CS1
",2.4515,0.8944836851200001,2.4654445403307097
"Cc1cc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c(C)o1
",4.0042800000000005,0.883853330526,2.4140932252851552
"O=C(Cn1nnc(-c2ccc(Br)cc2)n1)NC[C@@H]1CCCO1
",1.3978,0.8743006270360001,2.677496380029193
"CSc1cccc(NC(=O)C[NH2+]C2(c3nccs3)CCCC2)c1
",2.8364,0.7838691172200001,3.4320860416305496
"COC(=O)/C=c1/sc2n(c1=O)C[NH+]([C@H]1CCC[C@@H](C)[C@H]1C)CN=2
",-0.8789,0.746753764657,5.095051605900629
"CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2nnc(C)s2)c1
",3.48382,0.517261938862,3.167457702903719
"CCc1nnsc1C(=O)N[C@H](C)Cc1ccccc1Cl
",3.1149,0.911059090489,2.7100419432338736
"CCOc1cccc2sc(N(C[C@H]3CCCO3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)nc12
",4.4355,0.525062651029,3.5714378594207585
"Cc1ccccc1C(=O)Nc1ccccc1OCC1CC1
",4.03612,0.8655700544410001,1.6586582358167838
"O=C(NCc1nnc(-c2ccccc2)o1)c1cc(-n2cccn2)ccc1Cl
",3.5057,0.560169306641,2.2250266434349038
"[NH3+][C@H]1CCCCC[C@H]1C(=O)N1CCO[C@H](C(=O)[O-])C1
",-1.8455,0.632771305306,4.394276856045382
"[NH3+][C@@H]1CCCCC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1
",2.6084,0.80415600631,3.3106754703787376
"CC[C@H]1CC[C@@H]([NH+]2CCN(C3CCCCC3)CC2)C1
",2.0983,0.824342039332,4.406604472037457
"Cc1ccccc1SCC(=O)Nc1cccc(Cl)n1
",3.77422,0.6682905380399999,1.982510481986056
"C[C@@H](OC(=O)c1ccnc(Cl)c1)c1ccc([N+](=O)[O-])cc1
",3.5612,0.364119763161,2.5631331635000687
"CCCCO[C@@H](C)C(=O)Nc1c(F)cccc1Br
",3.7319,0.788527655215,2.5288767386695152
"CC(C)[C@@H]1CC[C@@H](C)C[C@@]12C(=N)NC(=O)N2C1CC1
",2.98227,0.782440140618,4.775220599721507
"COc1ccc(-c2n[nH]c(SC[C@H]3CC3(Cl)Cl)n2)cc1
",3.7662,0.6499957549700001,3.1172474377393677
"COc1cc(/C=C(/C#N)C(=O)N(C)c2ccccc2)c(SC)cc1OC
",3.99568,0.422709802206,2.5714314125405835
"Nc1ccc2c(N3CCCC[C@@H]([NH+]4CCCC4)C3)ncnc2n1
",0.6446,0.8668591119429999,4.214955287332106
"CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)c1ccc3[nH]c(C)nc3c1)c1ccccc1O2
",3.89612,0.635687313046,3.8555806977766336
"CCOc1cc(C[NH+]2CCc3nn(C)c(=O)cc3C2)cc(Cl)c1OC
",0.9822,0.871310214449,4.045524636766332
"C[C@@H](NC(=O)CCCc1nc2ccccc2s1)c1ccc(F)c(F)c1
",4.7746,0.657323673247,2.528164057908569
"COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
",2.7149,0.778661884806,1.9516584125405851
"N=C1/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N=C2SCC(c3ccccc3)=[N+]12
",5.92427,0.276548233464,2.8179192284763634
"O=C(NNC(=O)C1(c2cccc(F)c2)CCC1)C(=O)NC1CC1
",0.6734,0.575326905959,2.4110298828639447
"Cc1ccc(NC(=O)NNC(=O)NCc2ncnn2C)c(Cl)c1
",1.31282,0.639432262426,2.4269154941276803
"COC(=O)/C(C#N)=C\Nc1cccc(C(=O)Nc2cccc(C)c2)c1
",3.2397,0.489221336027,2.1507655218909285
"CC(C)N1CCO[C@@H](COc2ccc(F)cc2[C@H](C)[NH3+])C1
",1.6166,0.9060080572,3.5648234479219933
"O=C(Nc1nc2ccccc2s1)c1cc2cc(Br)ccc2o1
",5.0573,0.512819556755,2.0671812898790645
"CC[C@@H](C)[C@@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)C(N)=O
",0.8149,0.657751529736,2.849126971935494
"COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)n1
",2.263,0.528000092275,2.5153594952049256
"O=C(Nc1cccc(OCc2cccc(F)c2)c1)N(CCO)C1CC1
",3.3933,0.7932690559000001,2.0551379100661333
"COC(=O)c1cc(C)ccc1NC(=O)c1cccc(Nc2cnn(C)c2)c1
",3.51102,0.661453189228,2.098058957789439
"COc1ccc(Nc2nnc(SCC(=O)c3ccc[nH]3)s2)cc1
",3.5934,0.490039902353,2.3257514836512154
"C#CC(C)(C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
",3.1724,0.699257121383,2.357599586971787
"COC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(OC3CCC3)c2)c1
",3.7052,0.799404871996,2.097641785627193
"COc1ccc(CN2CCN(C(=O)Cn3cncn3)CC2)cc1F
",0.7702,0.82216115948,2.150278288939852
"C[C@@H]1CN(C2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)CCO1
",3.44938,0.792817670417,3.039930098844557
"C[C@@H](NC(=O)c1cccc2[nH]ccc12)c1cc2ccccc2o1
",4.4051,0.563800048299,2.556308745156109
"CC1(C)C(=O)N([C@H]2COC[C@@H]2C(=O)[O-])S1(=O)=O
",-2.2981,0.587423568526,4.705301256207641
"C[C@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1n[nH]c(=O)c2ccccc12
",3.4179,0.696935501554,2.6193585445761047
"Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)[O-])ccc12
",2.51784,0.659105170744,2.9999902526907114
"CC(C)[C@H](C#N)OC(=O)c1cccc2cn[nH]c12
",2.26788,0.840221921058,3.23321634306512
"COC[C@@H]1CCN(C(=O)c2sc(C)c(Br)c2OC)C1
",2.9361200000000003,0.832331877903,3.109651718585888
"CC1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc(C(=O)Nc4ccccc4Cl)c(N)c23)CO1
",3.8912,0.582128858338,3.4261213366478387
"CC(C)=CCCc1cc(C(=O)NC2=NCCS2)c2ccccc2n1
",3.9662,0.8281699133120001,2.6437411651940312
"CCC[NH+](Cc1cccc(C#N)c1)Cc1nnc(-c2ccccc2Cl)o1
",3.25678,0.6842961556270001,3.70892456038302
"CC(C)Nc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
",3.0002,0.777691515015,2.150161628557443
"C[NH+](C1CCSCC1)[C@@H]1CCN(c2ccccc2)C1=O
",1.2022,0.916126007392,4.210234349671712
"CCO[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2C2CC2)C1
",3.3908,0.822276130105,2.7080389224806165
"COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2C#N)cc1OC
",4.42678,0.5553929384390001,2.931927020673156
"Cc1noc(NC(=O)Cc2nc(-c3ccccc3)oc2C)n1
",2.52264,0.7938166427050001,2.354215664879065
"C#CCOc1ccc(N(C)C(=O)c2cn(C)nc2C(C)(C)C)cc1
",3.0062,0.803469600391,2.6654699637533312
"Nc1ccc2nc(SC[C@H]3Cc4ccccc4S3)[nH]c2c1
",3.9542,0.548185406705,3.1489476839073585
"CC(C)Oc1cccc(/C=C/C(=O)NCc2ccc[nH]2)c1
",3.1315,0.7900459222339999,2.3594466973552457
"CC[C@H](C)NC(=O)c1ccc(CNC(=O)c2ccnc(Cl)c2)cc1
",3.1933,0.7780380057940001,2.3314594110747016
"COc1ccc(NC(=O)C(=O)NC[C@H](c2ccccc2)[NH+](C)C)cc1
",0.6357,0.6870658425820001,3.1119773840190774
"Cc1cccc(C)c1OC[C@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O
",2.28154,0.689515069248,3.210554883877368
"C[C@](O)(CNC(=O)Cc1ccccc1F)CN1CCOCC1
",0.5676,0.821734388794,2.7068040955999124
"Cc1cc(C)nc(-n2nc(C)c3c2N(Cc2ccccc2Cl)C(=O)C[C@H]3c2ccccc2)n1
",5.30976,0.401897920172,3.031387815171815
"C[C@H]1CC/C(=C2\CC[C@@H]([NH3+])C2)C[C@@H]1C
",2.5335,0.5729971624629999,4.827697378418429
"COC(=O)c1ccc(C)c(NC(=O)c2c(C)nn(C)c2C)c1
",2.38426,0.883884766171,1.9566871120759368
"COc1ccccc1[C@H](C)N(C)C(=O)NCc1ccc(-n2ccnc2)c(F)c1
",3.9226,0.679395374624,2.80508685706206
"COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
",3.8339,0.699801987234,2.163180115684174
"COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1[N+](=O)[O-]
",2.7126200000000003,0.670666042552,1.830803357186758
"Cc1ccc(F)c(NC(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)c1
",4.57832,0.798227630373,3.1049670394148565
"[NH2+]=c1oc2ccc3ccccc3c2cc1C(=O)Nc1cccc(Cl)c1
",3.1515,0.538272736834,2.4472589284843345
"Cc1cnn(C2CN([C@@H]3CCOC3=O)C2)c1
",0.36372,0.6917019361929999,3.3215007770369214
"CC[C@H](C)[NH2+]C[C@@H](C)[NH+]1C[C@@H](C)[C@@H](C)C1
",-0.0925,0.657688549735,6.447881388565883
"CO[C@H](CNC(=O)C1CC[NH+](C)CC1)c1cccc(Cl)c1
",1.0684,0.8655304858380001,3.827180068144228
"C[NH+]1CCN(c2ncc(C[NH+]3CCC[C@H]3COc3ccccc3)cn2)CC1
",-0.5624,0.745933040474,4.909906737603707
"C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(c3ccccc3F)CC2)C1
",2.8407,0.8352505700130001,3.035532762630744
"CN(C[C@@H]1CCCOC1)C(=O)c1csc(C#CCN)c1
",1.5569,0.868095006338,3.37443506064278
"O=C(C[S@](=O)c1cccc(F)c1)Nc1cccc(C(F)(F)F)c1
",3.5908,0.839631320302,2.7150780087283586
"CC1(C)CC(=O)c2sc(NC(=O)CCCCNC(N)=O)nc2C1
",2.0753,0.6917932985999999,2.552669443303504
"CCOC(=O)C1=C(C)N(C)c2sc(-c3ccccc3)c([O-])[n+]2[C@@H]1c1ccccc1F
",3.7916,0.458146090071,3.499444136624584
"COCSc1cc(Br)ccc1N
",2.7273,0.504645701494,2.6326142886805637
"Fc1ccccc1[C@H]1Oc2ccccc2C2=Nc3nnnn3[C@H](c3cccnc3)[C@H]21
",3.6809,0.500705875665,3.6656053258301498
"O=C(CCc1nc(-c2ccncc2)no1)N[C@@H]1CCS(=O)(=O)C1
",0.3675,0.8568622578749999,2.8393561306064785
"CC[C@](C)([C@@H](NC)c1ccc(F)c(F)c1)[NH+](C)C
",1.5385,0.8253975636769999,4.168353202575931
"Cc1ccn(Cc2ccc(Cl)s2)c(=O)c1
",2.9199200000000003,0.7831493159039999,2.2788408111116087
"COc1cccc2sc(NC(=O)C[NH+]3CCC[C@@H]([C@@H](C)O)C3)nc12
",0.9191,0.7607363969609999,4.352067226371723
"C[C@@H](Sc1nc2ccccc2n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1
",3.3083,0.507597260318,2.5644287142291735
"O=C(c1ccccc1Oc1ccccc1)N1CCO[C@@]2(C[NH2+]CCOC2)C1
",1.2837,0.895608418346,3.9527411421382777
"Cc1nc(C)c(C(=O)Nc2cccc3c2C[NH+](CCC(C)C)C3)o1
",2.48834,0.885532113961,4.058552178009261
"CCCC(=O)Nc1cccc(NC(=O)C2=CCCCO2)c1
",3.0580000000000003,0.8645040140320001,2.238341312739861
"CC(C)(C)C1C[NH+](CCCOC2CC[NH2+]CC2)C1
",-0.3203,0.672046106628,4.979321579838069
"Cc1n[nH]c(C(=O)[O-])c1Br
",-0.15588,0.71266175021,3.7302930353145665
"[NH3+]C[C@]1(Nc2ccc(Cl)c(Br)c2)CCCOC1
",2.3055,0.899082419509,3.776660998913761
"O=C(NCC(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1)c1ccccc1
",0.3918,0.779252780413,2.2194257809899387
"CCN(Cc1cccc(NC(=O)C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1)C(C)=O
",2.6421,0.824600981733,3.0819122740409544
"C[C@H](NC(=O)C(=O)Nc1cccc([S@](C)=O)c1)c1ccccc1Cl
",2.8933,0.812283198915,2.9560860098256345
"CCCCc1nnc(NC(=O)N(C)Cc2ncnn2C)s1
",1.6731,0.8837161238689999,2.6425108955299517
"CCC[C@@H]1C[C@@H]1NC(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.15382,0.857892053739,3.38588380300061
"CC[C@H]1C[NH+](CCC(=O)NC(C)C)CCS1
",0.3114,0.7477816496080001,4.893654478386745
"O=C1C[C@H](C(=O)Nc2ccc(I)cc2)c2ccccc2N1
",3.3557,0.756238493387,2.546852075966914
"CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1cccc(C)c1
",2.66252,0.582327840729,3.3476963283898566
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C
",-0.1535,0.560360068797,3.5274476537555315
"COc1cccc(N(CC(=O)Nc2cc(C)n[nH]2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
",1.44022,0.737200639615,3.99321686520436
"CN1CCO[C@H]2CN(Cc3ccc([N+](=O)[O-])c(O)c3)C[C@@H]21
",0.8152,0.666806089357,3.394121289939706
"Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C)c(C)c2)CC3)cc1
",3.26526,0.740217615913,2.8327666640971088
"COc1ccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)cc1Br
",3.26568,0.7378093877349999,3.0305508070360734
"CCS(=O)(=O)N[C@@H](C)c1ccc(OC(F)F)cc1
",2.2883,0.870459480666,2.562292535372812
"CCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21
",3.2984,0.82863254955,2.8406087218961744
"N#C/C(=C\c1cccs1)c1nc(=O)c2ccccc2s1
",3.78218,0.6559305823,2.579247360378174
"Cc1c(-c2ccccc2)oc2c(C(=O)NCCO)cccc2c1=O
",2.49052,0.772152027717,2.1350377813655825
"COCCNc1ncnc(Oc2cccc3ccccc23)c1N
",3.0626,0.672934548741,2.1771677867511023
"COc1ccc([C@@H]2CN(C(=O)CCn3cnnn3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",-0.2565,0.79636573084,5.23544292849596
"Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)C(C)(C)C)sc2c1
",4.16282,0.8143837887119999,2.8644370746624226
"COc1cc(/C=C/C(=O)N2CCn3cccc3[C@H]2C)cc(OC)c1
",3.1219,0.800348765669,2.925717096628833
"Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)c1
",3.87272,0.454896122584,2.3361465072516285
"Cc1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)noc1-c1ccc(F)cc1
",4.78472,0.432371774274,2.5507686567341508
"CC(C)(CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)c1ccccc1
",2.7931,0.92723206527,2.7160387027003967
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)c1
",3.00374,0.573561466161,2.8753616748459065
"CCc1noc(CC)c1CC(=O)Oc1c(C)nn(C)c1C
",2.2978400000000003,0.7918156363590001,2.9529035394605114
"CC(=O)N1CC[C@@H](C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)C1
",2.2544,0.8529657080230001,2.7755505602240618
"O=C(NCCn1nc(-n2cccn2)ccc1=O)c1cc(Cl)ccc1Cl
",2.1658,0.740366040376,2.331238018408495
"O=C(NCc1cn2ccccc2n1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
",2.3236,0.52021402986,2.7534657557738638
"COc1ccc(C(=O)Nc2cccc(C[NH+]3CCN(C4CC4)C(=O)C3)c2)cc1
",1.337,0.803795266525,3.4214881155820223
"Cc1ccc(/C=N/OCC(=O)Nc2cc(F)cc(F)c2)cc1
",3.26242,0.6694649983600001,2.1034677740602064
"COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccnc1Cl
",5.2726,0.460710728973,2.0698022931989684
"CC(C)[C@H](C)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2
",2.3945,0.791389943442,2.6086414693149718
"C[C@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)C1CC1
",0.3437,0.8790726036669999,2.6827649442850365
"COc1ccc(OC)c(C[NH+]2CCN(Cc3noc(C4CC4)n3)CC2)c1
",0.8649,0.803572512746,3.4149956433098145
"COc1ccccc1NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12
",4.1879,0.596188049698,3.075493789283072
"O=C(NC[C@H](O)c1ccc2ccccc2c1)N[C@H](c1ccccc1)c1ccco1
",4.555,0.434886703564,2.8806637628977723
"Cc1c(C(=O)[O-])cccc1N1[C@@H](C)C=C(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1C
",3.1721,0.403627839267,3.9808051878485777
"COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
",2.32322,0.910839902635,2.641429839406418
"CS(=O)(=O)CCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",1.1071,0.653802535595,2.077332020447594
"CC(C)[NH2+]C1CN(C(=O)OC(C)(C)C)C1
",0.5775,0.7460323182240001,3.41869992042335
"COCCn1ccc(NC(=O)c2c[nH]nc2-c2ccccc2)n1
",2.1719,0.732784997617,2.5736885674629266
"COc1ccc(NC(=O)N[C@H](C)c2ccc(-c3cccnc3)cc2)cc1
",4.6399,0.6752918507019999,2.2324224065368643
"COc1cccc(N2CCN(C(=O)C[C@@H](C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1
",2.9730000000000003,0.7116588664419999,3.0890181522840177
"CC(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1
",5.1148,0.4384152059220001,2.0692879984443024
"C[C@H](CNC(=O)c1c[nH]nc1-c1cccc(Cl)c1)[NH+](C)C1CC1
",1.5255,0.757488090421,4.272829779508752
"CC(=O)NCCc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1
",3.9958,0.6884454547390001,2.041826695392732
"CCO[C@@H]1[C@@H](OCC)N([N+](=O)[O-])CCN1[N+](=O)[O-]
",-0.2874,0.491541539193,4.682891009449908
"CC(=O)NCCNC(=O)c1ccc(-c2ccccc2F)o1
",1.9516,0.831428683575,1.9813969450736304
"CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccoc3)C2)cc1
",4.1197,0.888391270327,2.6122750117253606
"COc1cccc2cc(C(=O)NCC3(c4cccs4)CC3)oc12
",3.9645,0.744818407218,2.4599111016451616
"COCCN1C[C@@H](C(=O)N2CCN(Cc3ccc(C)cc3)C(=O)C2)CC1=O
",0.66072,0.747819017097,2.7372134457128454
"CCNc1cc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)ccc1[N+](=O)[O-]
",3.60584,0.615344224516,2.139632988449643
"COc1ccc(NC(=O)[C@@H]2CCC[NH+]2Cc2cc(-c3ccccc3)[nH]n2)cc1
",2.2713,0.618399374757,3.890101326994954
"O=C(N[C@H]1CC=CC[C@@H]1CO)OCc1ccccc1
",2.2399,0.819140410066,3.069015436073421
"O=C(CS(=O)(=O)C(c1ccccc1)c1ccccc1)N1CCOCC1
",2.0496,0.8234026248280001,2.2662608515612583
"COCCCOc1ccccc1NC(=O)C(=O)N1C[C@H]2CCCC[C@H]2C1
",2.689,0.622913825075,2.9748669190755006
"CCOc1cc(C[NH+]2CCC[C@@H](n3cccn3)C2)cc(Cl)c1OC
",2.3638,0.869860354967,4.257788655006541
"CN(C)[C@H](C(=O)NCc1cc(-c2ccccc2)no1)c1ccccc1
",3.2607,0.7387498269949999,2.4985889224806157
"Cc1cc(C)c(C(=O)[O-])c(NC[C@@H]2CN(C)CCO2)[nH+]1
",-0.77646,0.8180496890610001,4.438760684492613
"C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1
",0.8871,0.8421591515379999,3.2853152799483327
"Cc1c(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cccc1[N+](=O)[O-]
",1.93072,0.422267852317,2.3876679146724005
"Cc1nc(Cn2ccc([C@H](C)O)c2)cs1
",2.35462,0.86615347214,3.2164977281848137
"O=C(NC1CCCC1)c1ccc(-c2ccc(-c3ccccc3)cc2)[nH]c1=O
",4.3813,0.6960580719130001,1.9773610153920629
"O=C(NC1CCCCCC1)c1ccc(F)cc1
",3.2783,0.7698351501299999,1.516639580270699
"C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+]4CCOCC4)[C@H]3c3ccncc3)ccc2O1
",0.8984,0.645241961987,4.263106750313603
"CC[C@@H](C)n1ncc(C(=O)NCC(=O)Nc2cccc(F)c2)c1C1CC1
",3.2391,0.785055606292,2.8136056373060967
"Cc1ccc(OCCNC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cc1
",0.82232,0.633201313036,3.2377584939946265
"COc1cccc(/C=C(/C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n2nnnc2C)c1
",2.92912,0.8123973113420001,3.585964087482408
"Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1
",2.09682,0.6950962325300001,4.0402437414975605
"Cc1cccc(NC(=O)C[NH+]2CCN(C(=O)c3cccc4c3O[C@H](C)[C@@H]4C)CC2)c1C
",2.16724,0.796535333767,4.067014300322991
"COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(Cl)cc1
",3.9087,0.494123914002,1.910834724896912
"CN(CCS(C)(=O)=O)C(=O)c1ccc2ccccc2n1
",1.3514,0.8621738492380001,2.1570920191676617
"CCOc1ccc(NC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)c(C)c1
",4.57462,0.746160288742,2.9066768699713403
"Cc1cc(C)n(C)c(=O)c1C(=O)N1CC[C@@]2(CCCN(C)C2=O)C1
",1.08664,0.7839673885940001,3.61428083931986
"Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)c1
",3.62462,0.309269596993,2.4646497245231025
"C[C@@H]1C[C@H]1Nc1nc(Br)cn2ccnc12
",2.3121,0.908797248266,3.6787163945696033
"CCC(=O)N1CCCN([C@H](C)C(=O)c2c(C)[nH]c3ccccc23)CC1
",2.99182,0.861112109756,2.668168592810286
"O=C(c1ccc2c(Cl)c3c(nc2c1)CCC3)N1CCCCC1
",4.003,0.768551839743,2.1772690302636803
"O=S(=O)(NCCCn1cncn1)c1ccc2c(c1)CCCC2
",1.5255,0.8266169220290001,2.301867107186757
"CCCNC(=O)N1CCN(c2ccccc2OC)C(=O)[C@@H]1C
",1.8519,0.929306325458,2.599900072494515
"Cc1ccc2c(c1)CCN2C(=O)N[C@@H]1CCc2[nH]ncc2C1
",2.3477200000000003,0.8491896157850001,3.0811983031061168
"Cn1nccc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
",1.7249,0.621159541885,2.417329697715104
"O=C(c1cc(=O)[nH]c([O-])n1)N1CCN([C@@H]2CCc3ccccc3C2)CC1
",0.1588,0.8515815581630001,3.267317175767636
"CN(C)c1ncccc1N(C)C(=O)c1cccc(C(=O)N2CCCC2)n1
",2.0552,0.8452296222319999,2.5068082038999098
"C#CCNC(=O)c1ccc(N[C@H]2CCC[C@]2(C)CO)nc1
",1.4076,0.7233242436139999,3.6343497123647404
"C[C@@H](CC(=O)Nc1cccc(F)c1)[NH2+]C1CCC(N2C(=O)CCC2=O)CC1
",1.5664,0.7462197449879999,3.607905146117704
"C/C=C(\C)C[NH+]1CC[C@]2(CCCN(C)C2=O)C1
",0.4798,0.7085299824879999,5.45593066993313
"C[C@@H](O)[C@@H](C)[NH+](C)CCc1cccs1
",0.5746,0.7500527052629999,4.639677820648262
"COC(=O)C[C@H](NS(=O)(=O)c1c[nH]c2nccc(Cl)c12)c1ccccc1
",2.799,0.622957234628,2.9720179133861815
"C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC(=O)C(C)(C)O
",3.2383,0.612931428411,2.6868328039900184
"CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ncccn1
",2.7614,0.916256963923,2.683391812721501
"CCCNC(=O)[C@@H](C)[NH+]1CCCN(S(=O)(=O)c2ccccc2)CC1
",-0.1194,0.7716218847030001,3.835621131420458
"COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)C(C)C)c2)cc1
",2.9764,0.84865279316,1.9111505574436105
"O=C(OCCCC(F)(F)F)c1ncn(-c2ccccc2)n1
",2.7666,0.6254581889899999,2.3972955109145677
"O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)N[C@H]1CC=CCC1
",2.1332,0.797581151222,2.6821179854842345
"CS[C@@H]1CC[C@@H](NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1
",3.0083,0.510012429702,3.1873536237076348
"COc1cccc(/C=C/C(=O)c2ccccc2C)c1OC
",3.90832,0.595500600899,1.9034477925312565
"O=C(Nc1ccc2c(c1)COC2)[C@H]1CC(=O)N(CC(F)(F)F)C1
",2.0661,0.928077017389,2.9535738535085763
"COC(C)(C)c1nc(C[NH3+])cs1
",0.7665,0.772088059877,3.9966276191001455
"CC(=O)Nc1cccc(C[NH+]2CC[C@H](CC(C)C)C2)c1
",2.0959,0.850984760154,4.127200994234046
"CN1CN=C2SC3(COC(c4cccc(Br)c4)OC3)C(=O)N2C1
",2.0251,0.728397660845,3.929428158578508
"CCOc1ccccc1[C@H](CC)NC(=O)C(=O)Nc1cccnc1Cl
",3.3397,0.5992755706139999,2.6343424389641332
"Cc1cc(OCC(=O)N[C@@H]2CCc3c(O)cccc32)ccc1Cl
",3.53652,0.879478754833,2.5726674592778083
"O=C(Nc1ccccc1)C1CCN([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1
",3.7008,0.8220590651369999,2.3925468159699967
"C[C@H](OC(=O)[C@H]1CCC[C@@H](C)C1)[C@@H]1CCCO1
",2.9234,0.705265345909,3.672160626305813
"CC/C(=C/C(=O)N(C)Cc1ccccn1)c1ccccc1
",3.5336,0.766574309267,2.2790905435090942
"CC[C@@H](C)C(=O)Nc1ccccc1O
",2.3768,0.7243669500159999,2.1400302153159494
"C[C@H](Cc1ccccc1)[NH2+][C@H](C)C[C@@H]1CCC[NH2+]1
",0.6854,0.7555852445810001,5.046725709842466
"S=C(NCCc1ccccc1)N/N=C1/CCCCc2ccccc21
",3.8239,0.490068912137,2.1500570726790755
"Cc1ccc(C(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
",2.5066200000000003,0.916897552479,2.5715959449984034
"CC(C)(C)c1noc(CCc2nc(-c3cc4ccccc4o3)no2)n1
",3.9485,0.537170206525,2.58232431309972
"CN(CC(=O)Nc1ccccc1)C(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
",3.8174,0.750958825936,4.610218225432181
"CCN(Cc1cn2c(C)cc(C)nc2n1)C[C@@H](O)c1ccc(C)cc1
",3.21006,0.738373522413,2.9956815598432542
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C[C@@H]2CCCO2)C1
",-0.2627,0.7362151884810001,4.406915992910043
"CCCn1nccc1C(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc23)C1
",2.9772,0.712079573352,2.8034576241290297
"O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1
",5.0472,0.470695008435,2.160324836315839
"C[C@H](CCOc1ccccc1)C(=O)Nc1c(F)cccc1F
",4.0085,0.8443987463600001,2.321869852423733
"C[NH+]1CCN(C(=O)Nc2cccc(-c3nnco3)c2)CC1
",0.0988,0.843631242046,3.4342514388432663
"CC1=NN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1
",3.8263,0.868995836577,2.7212800596043643
"CC1=CCN(c2cc(Cl)ccc2C#N)CC1
",3.3680800000000004,0.6813020730179999,2.5914530907329483
"C[NH2+]C[C@H](Cc1c(Br)c(C)nn1C)c1ccccc1Cl
",2.66392,0.873577183154,3.679800125052055
"CN(CC(=O)N1CCC(O)CC1)C(=O)c1c(Cl)cccc1Cl
",2.0487,0.91639046842,2.2162687418021427
"NC(=O)NCc1cccnc1
",0.2499,0.651097425295,1.806570063344376
"Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C(\C#N)C(=O)N2CCN(Cc3ccccc3)CC2)o1
",2.8699,0.416198488172,2.726709720495976
"COc1ccc(/C=C(/C#N)C(=O)NC[C@@H](C)Oc2ccc(C)cc2)cc1
",3.4943,0.599084867338,2.5614472073798584
"COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc4ccccc4oc3=O)nc2c1
",3.7804,0.36191020131,2.508430043471968
"C[C@H](N[C@H](C(=O)NC1CC1)c1ccccc1)c1ccccc1C(F)(F)F
",4.3759,0.767009865837,2.861001226767808
"CCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(OC)ccc1Cl
",5.1175,0.7735050775319999,2.132621213428875
"CC(C)(C)OC(=O)Oc1ccc(I)nc1Br
",3.7626,0.397460148092,2.865891332491188
"Cc1ccccc1NC(=O)CCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O
",4.1261199999999985,0.699185736637,2.148996545452849
"CCCN(Cc1ccccc1O)C(=O)c1nc(C2CC2)n2ccccc12
",3.9697,0.7071247291670001,2.461130736864908
"CCCCCn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21
",3.3426,0.666014680707,1.8247334792675411
"CSCCn1c(=O)[nH+]cn1-c1cc(C)ccc1C
",1.43294,0.8466274663009999,3.6954923490688376
"COc1c(C)cc([C@H](C(=O)[O-])[NH+](C)CCN2CCCCC2=O)cc1C
",-0.36976,0.756357551436,4.260623878458167
"CC(C)C(=O)/C(C#N)=c1/s/c(=C/c2cccc(F)c2)c(=O)n1-c1ccccc1
",2.76628,0.6820526339309999,2.5839809174437285
"Cc1ccc2nc(SCC(=O)[O-])n(CCCC(C)C)c2c1
",2.62292,0.735577585431,2.6149956098220883
"Cc1c([C@H](C)NC(=O)c2c[nH]c(=O)c(Cl)c2)cnn1-c1ccccn1
",2.40842,0.749637376018,2.9319318895135837
"C[C@H](NCC(=O)NCC(=O)N1CCCC1)c1ccc(Cl)cc1
",1.7292,0.844297531686,2.3737303983294407
"O=C(CNC(=O)c1ccc(NC(=O)C2CC2)s1)OC1CCCCC1
",2.7023,0.769250499794,2.3765737542162637
"CC(=O)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1
",3.4903,0.790528420039,2.152281110076752
"Cc1cc(C(=O)OC[C@@H]2CCCO2)c(C)s1
",2.70074,0.758582923619,2.715230007806152
"CCOP(=S)(OCC)Oc1cccc(C)c1
",3.67132,0.709613760549,2.478594629194486
"CC(=O)N[C@H](CC(=O)Nc1ccc(C)c(F)c1)c1ccc(Br)cc1
",4.10262,0.773558987342,2.3863855252590263
"C[C@H](NC(=O)NC[C@@H]1CCC[C@H](O)C1)c1noc(Cc2ccccc2)n1
",2.5717,0.7351064239030001,3.36227686207161
"CSC[C@@H](CCO)NC(=O)Nc1cnc(-c2ccccc2)s1
",3.0456,0.717604800574,3.0904110434907306
"Cn1c(CCNC(=O)Cc2ccc3c(c2)OCC3)nc2ccccc21
",2.4096,0.779060995675,2.208198338389497
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cccc2c1ccn2C
",3.7489,0.69522254059,3.1786806657884816
"O=C(NCc1ccc(OC2CCCCC2)nc1)c1ncncc1Cl
",3.1665,0.886642219199,2.402879177616392
"CCN(CC)c1ccc(C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1
",3.1646,0.820079944576,1.95875448946366
"COc1cc(CC(=O)N[C@@H](CC(=O)[O-])c2cccs2)ccc1C
",1.60512,0.842618598788,2.9502962092778087
"CCC[NH+]1CCC(Nc2ccc([N+](=O)[O-])cc2)CC1
",1.464,0.6313336092399999,3.5452386871142614
"CCc1nc2n(n1)C[C@H]([NH2+]Cc1cccc3c1OCO3)CC2
",0.6476,0.916550774197,4.1380586174552265
"Cn1cc(/C=C/C(=O)OCC#Cc2ccccc2)c(=O)n(C)c1=O
",0.6921,0.481480934351,2.5864722988235425
"COc1ccc([C@@H]([NH3+])CN(C)C[C@@H]2CCC[NH+]2C)cc1
",-0.4129,0.7711923089820001,4.9381768822851
"C[C@@H]1C[NH+](C/C=C/c2ccccc2)Cc2ccccc2O1
",2.5658,0.910092398514,3.950764117041529
"COc1ccc2oc(C(=O)N3CCC(C(=O)N(C)C)CC3)c(C)c2c1
",2.69022,0.855065821677,2.2120512361766416
"C[C@@H](CCCO)NC(=O)NCC1(c2ccccc2Cl)CCOCC1
",2.8484,0.6996617613249999,2.9354704902939925
"CCn1nc(C)c([C@H](C)NCCc2nc(-c3cccc(Cl)c3)no2)c1C
",4.1165400000000005,0.648771216777,2.9070965224483505
"Cn1cc(CCC(=O)NC[C@H]2C[C@]23CCc2ccccc23)cn1
",2.373,0.922171436136,3.7566591851008986
"CCC[NH+]1CCC[C@H]([C@@H](C)Nc2cccc(C(=O)[O-])c2)C1
",0.5554,0.8201564895460001,4.844615863965801
"COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)c1ccncc1F
",2.6722,0.761175558167,2.6005873100414085
"O=[N+]([O-])c1cnn(Cc2ccccc2C(F)(F)F)c1
",2.8584,0.631915893473,2.2097087068381267
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2F)cc1OC
",3.4323,0.633523106127,3.569458458567372
"Cc1ccc(Cn2nc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2=O)cc1
",4.11942,0.50128671248,2.028745242063936
"Cc1cccc(OCc2cc(F)cc(C#CCO)c2)c1C
",3.36534,0.85906792764,2.250427714304399
"O=C(NCc1ccccc1Cl)c1ccc2nnsc2c1
",3.2747,0.7941358618000001,2.1413412595824184
"Cc1cc([C@@H]2CN(Cc3cnc(-c4ccccn4)s3)CCO2)ccc1F
",4.22612,0.662338395011,2.9623696049174324
"CCOc1ccc(C(=O)Nc2c(N)nc(SCc3ccc(Br)cc3)[nH]c2=O)cc1
",4.0579,0.33847612573700003,2.348409574429292
"CN(C)c1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1Br
",5.049,0.479264809621,2.5145074308556907
"NNC(=O)c1ccc(CSc2ccc(N)c(Cl)c2)o1
",2.411,0.264830813836,2.4338422671819924
"Cc1noc(C)c1[C@H](C)CNC(=O)C(=O)c1ccc(Cl)cc1
",3.04744,0.670859387505,2.825476428106116
"Cc1ccccc1Nc1nc(N)nc(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1
",4.00422,0.602073997821,2.9821995105329706
"COc1ccc([C@H](NC(=O)N[C@H]2CCc3c(O)cccc32)C(C)C)cc1
",4.0846,0.729264535901,2.9507908474211284
"COc1ccc(OC(=O)[C@@H](C)NC(=O)/C=C/c2ccccc2)cc1
",2.8187,0.500452682078,2.34033021880078
"O=C(Nc1ccc2c(c1)OCCO2)c1nnn(-c2ccc(F)cc2)c1CSc1ncccn1
",3.5122,0.333749725654,2.539950640957201
"CCc1ccc(-c2nnc([C@@H](Br)CC)o2)o1
",3.738,0.779795734807,3.1702453924215366
"COc1ccccc1OCCN1C(=O)NC2(CCCC2)C1=O
",1.9386,0.8490295972130001,2.5267407138204017
"COc1ccc(Cn2c(Oc3cc(C)cc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
",2.89974,0.491913732714,2.4074325050335244
"CCCc1nc(C[NH+]2CCCCC[C@H]2CC(C)=O)no1
",1.3287,0.863229154701,4.533686115691536
"CN(CCS(C)(=O)=O)C(=O)c1cccc(F)c1F
",1.0814,0.8383077589329999,2.2417876027513253
"Cc1ccc(OCC(=O)N(C)C(C)C)c(C[NH3+])n1
",0.37752,0.841314924758,2.9944269644534534
"CCOC(=O)c1cccc(N2CCO[C@@](C)(c3cnn(C)c3)C2)n1
",1.7438,0.8015904392000001,3.2900908522849424
"C[NH2+][C@H]1CCC[C@@H]1C[C@@H]1CSc2ccccc21
",2.6279,0.86694401611,4.5717665698331205
"COC(=O)c1cn([C@@H]2CCCC[C@@H]2OC(=O)CC2CCCC2)nn1
",2.6719,0.766310428432,3.310846180090153
"Cc1cccc(C2(O)CC[NH+](C[C@@H](O)c3ccc4c(c3)CCO4)CC2)c1
",1.5298200000000002,0.787885826785,3.9393577911522506
"CCn1c([O-])c2ccc(C(=O)NCc3ccccc3F)cc2nc1=S
",2.9283900000000003,0.723471429693,2.6041716757370814
"CCOC(=O)N1CCC(/N=C2\C(=O)C(=O)[C@H]2N[C@H]2CCCC[C@H]2C)CC1
",1.737,0.7746564737,3.857686000111652
"Cc1ccc(N2CC[C@H](C(=O)Nc3cccc(N4CCNC4=O)c3)C2=O)cc1
",2.51622,0.801257654877,2.76758965404356
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)NC[C@H](C)c3cccs3)C2)c1
",3.2715,0.755443928191,3.3718968499913213
"O=C1C[C@H](C(=O)N2CCCSC[C@H]2C[NH+]2CCCC2)CN1c1cccc(Br)c1
",1.8148,0.74027212728,4.2915309913685205
"Cc1ccc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1Br
",2.60042,0.8634083151049999,2.856628529073141
"Cc1cc(F)ccc1C(=O)N1C[C@H]2CC[C@@H]1C[NH+](C)C2
",0.8832200000000001,0.822205147271,4.933219223984852
"CCc1noc(CN(C)C(=O)NC2CCN(c3ccccc3)CC2)n1
",2.4424,0.902181936868,2.3021608515612595
"O=C(c1ccc2[nH]ccc2c1)N1CCn2c(nnc2C(F)(F)F)C1
",2.4342,0.742538613389,2.5911871026325533
"O=C(Cn1ccc(C(F)(F)F)n1)Oc1ccc(Br)cc1
",3.27,0.620677973258,2.2698802709159125
"Cn1ccc(NC(=O)NCC2(Sc3ccccc3)CC2)n1
",2.8665,0.885851276489,2.6950866973552454
"COC(=O)[C@@]1(F)CCN(C(=O)c2cccc3ccc(C)nc23)C1
",2.27042,0.799211121003,3.0329058246624223
"O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
",2.9327,0.648530995648,2.1932486101217807
"C[C@H]1CC[NH+](CCC(=O)Nc2ccc(F)c(F)c2)C[C@@H]1O
",0.579,0.776138800554,4.320834112403512
"COc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
",4.117,0.434266929585,2.2549213354087936
"NC(=O)c1cccc(N2CC(n3cc(C(=O)[O-])nn3)C2)n1
",-1.8032,0.744668070871,3.0465014453658554
"CC[C@@H](C)[C@H]1NC(=O)CN(c2ccc(Cl)c(Br)c2)C1=O
",2.98,0.8928182013339999,3.297093942951995
"COCC[C@@H](C)C(=O)Nc1ccc(C)c(C(N)=O)c1
",1.70502,0.826684473155,2.4370216977017947
"CC(C)(O)CCc1cccc(C(=O)NC[C@@H](O)c2ccccc2Cl)c1
",3.5069,0.690428955145,2.55962320341707
"C=CCn1c(SC[C@@H]2CSc3nnc(-c4ccccc4)n32)nnc1-c1ccco1
",4.4217,0.308446858829,3.259897509435218
"COc1ccc(C(=O)O[C@H](c2nc(C)cs2)C(F)(F)F)cc1
",3.92052,0.7702731841060001,2.830876428106116
"Cc1cc(F)cc(N[C@@H](CO)c2cccc(F)c2)c1
",3.4187199999999995,0.867462988659,2.5386417096543266
"COc1ccc(OCCCn2cc(C(F)(F)F)ccc2=O)cc1
",3.3448,0.7500206038320001,1.994132321050756
"CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@H]1[C@@H](O)c1ccccc1
",3.2460000000000004,0.554425532573,3.1030614229940383
"Cc1nc(CCNC(=O)c2ccc(OC(F)F)cc2)cs1
",3.02542,0.882069054699,2.0453732162600713
"CCn1cnnc1[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1
",3.0958,0.859032762053,3.0015126663783995
"CC(C)CCO[C@H]1CCN(S(=O)(=O)CC2CCC2)C1
",2.2533,0.723605926231,2.9558422511302656
"CC(C)Cc1ccc(S(=O)(=O)N2CCC[C@H](CCC(N)=O)C2)cc1
",2.5513,0.817101466691,2.5334946161681184
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@@H]1c1ccco1)c1ccco1
",-0.0681,0.754063545814,4.510116560383019
"CCOC(=O)c1coc(N2CCC[C@]3(C2)C(=O)N(C)c2ccccc23)n1
",2.3659,0.78762282177,3.657457876624623
"[NH3+][C@@H](CSc1ccccc1F)[C@H]1CCOC2(CCCC2)C1
",3.2677,0.8523259172750001,4.3581309759444515
"Cc1cc(S(=O)(=O)NC[C@](C)(O)C(C)C)sc1C
",2.05024,0.876312646435,3.3356061223293345
"O=C(Nc1c[nH]nc1-c1ccccn1)N1CCc2ccccc2CC1
",3.1044,0.747023214239,2.5353127746381805
"COc1ccc([C@@H](O)CNCc2ccc(C(F)(F)F)cc2)cc1
",3.5372,0.833478420839,2.3025428438931925
"CC[C@@H](O)CCNC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",1.6378,0.7153632462139999,2.907576713239868
"Cc1cc(C(=O)N[C@H]2C[C@H]2C)c(C)n1-c1ccc(C#N)cc1
",3.10402,0.933010043639,2.888118171413982
"O=C(Nc1ccc2c(c1)CCCO2)N(C[C@@H]1CCCO1)C1CCCC1
",3.9671,0.8680643549779999,2.8312353881770833
"CCN(CC)C(=O)CN(C)C(=O)c1ccsc1
",1.6885,0.8084466000049999,2.2850592239810243
"C[C@@H](C[C@@H]1CCCCC[NH2+]1)[NH2+]C[C@]1(C)CCCO1
",0.4035,0.75059457186,5.675977484990397
"CCC[C@@H]1CN(c2ncnc3ccsc23)C[C@H]1NS(C)(=O)=O
",1.8454,0.904802839865,3.5761651937464882
"COc1ccc(C(=O)Oc2cccc(/C=N\NC(N)=S)c2)cc1
",2.0815,0.288357521218,2.0268254534472074
"CCS(=O)(=O)N(C)C1CCN(C(=O)NCCCc2cn[nH]c2C)CC1
",1.10622,0.7106662209960001,2.6572472227987163
"COc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1OC
",3.9127,0.6124555968500001,2.6565608245877796
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)NCC(C)C
",3.08112,0.6979511510430001,2.3907632126788574
"O=c1oc2ccc([N+](=O)[O-])cc2n1CCCOc1cccc[n+]1[O-]
",1.6052,0.22468320523,2.7962242067049505
"O=C(CC[C@@H]1CCCN(C(=O)N2CCCC2)C1)NCc1ccccc1Cl
",3.6642,0.827943119518,2.5756685603830185
"Cc1nc(-c2ccc(NC(=O)C(=O)N[C@H](C)c3cn(C)nc3C)cc2)cs1
",2.97634,0.67137944015,2.8030764173727647
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCC1
",2.73912,0.866784326202,1.9126968393474824
"CC(C)OC(=O)[C@H](C)Oc1ccccc1C#N
",2.27718,0.749859604359,2.496627846739848
"O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1O
",3.3477,0.417980515327,3.9946978603805285
"Cc1ccsc1CN1C[C@](C)(c2ccccc2)[NH2+]C[C@@H]1C
",2.73942,0.919110908318,4.078233819274779
"COc1cc2c(c(CN3CCC(N4CCO[C@H](C)C4)CC3)c1)O[C@H](C)C2
",2.7037,0.821008785622,3.3044644575370383
"CCOCCO[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2
",2.48858,0.7848135868639999,2.88900223242063
"C[C@H]1CCC[C@H](NC(=O)CS(=O)(=O)c2ccccc2F)[C@@H]1C
",2.5403,0.922527508591,3.1364241144100897
"CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc(NNC(=O)c3ccncc3)c2N)C1
",2.6157,0.696413449368,4.249638361043111
"COC(=O)[C@@H]1CN(Cc2cnc(C3CC3)s2)C[C@@H](C)O1
",1.7828,0.798561517743,3.565413082146136
"COc1cccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)c1
",3.6392,0.451736353644,2.6060744777295954
"CC(C)N1C[C@@H](C(=O)O[C@H](c2ccccc2)c2nccs2)CC1=O
",3.0326,0.7737690544020001,3.25160069514032
"CC(C)OC(=O)[C@H](C)CNC(=O)N1C[C@H](C)C[C@@H](C)C1
",2.2616,0.807343379916,3.318947191221447
"Cc1ccc2cc3cc(C(=O)Nc4nccs4)oc3nc2c1
",3.99822,0.5860744401519999,2.450014462955988
"C[C@@H](Sc1nnc2ccc(C(F)(F)F)cn12)C(=O)N(C)C
",2.3169,0.8162803336200001,2.9396252627800994
"COc1cc(C2=NO[C@@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc(OC)c1OC
",2.5728,0.794137738192,2.8488187802070346
"CC(C)(C)[C@H](OC(=O)C1CCN(CC(F)(F)F)CC1)C(F)(F)F
",3.7809,0.556524858802,3.1626342389388262
"Cc1ccc([C@H](NS(=O)(=O)c2cccc(C#N)c2)C2CC2)cc1
",3.2963,0.900439624372,2.579150055431654
"Cc1ccc(NC(=O)NC(=O)[C@H](C)[NH2+]CC2(N3CCOCC3)CCCCC2)c(C)c1
",1.93854,0.663955552288,3.5735575561462376
"CNc1nc(-c2cccc(C3CC3)c2)nc(C)c1C
",3.67954,0.8816887960750001,2.2014019188510776
"CS[C@H](C)CNC(=O)CCCn1ccnn1
",0.926,0.7838459665109999,3.2402515462676904
"CCC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1N
",2.1173,0.629856810464,2.486742028920233
"CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccnc1[S-]
",3.5664,0.789126611444,2.7329434876991296
"c1csc(N2CCN(c3ccc4nccnc4n3)CC2)n1
",1.8079,0.723969428237,2.4557337303222795
"C[C@H](OC(=O)c1cc(N2CCCC2=O)ccc1Cl)[C@H]1CCCO1
",3.1911,0.780047829565,3.182152397851945
"CNC(=O)[C@@H](CC(C)C)NC1=NS(=O)(=O)c2ccccc21
",0.8858,0.877511443531,2.9183248290033497
"CC(C)(CNc1nccnc1C#N)NC(=O)OC(C)(C)C
",2.06348,0.8843383602420001,2.757091422629971
"COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@@H](O)C3)c21
",2.7984,0.7329120358069999,2.9744199119461303
"CC(C)OCCS(=O)(=O)N1CCC[C@H](C(=O)[O-])C1
",-0.7969,0.664115835067,3.3432733046035814
"O=C(C[NH2+]C1(c2nccs2)CCCC1)Nc1ccc(F)c(F)c1
",2.3927,0.879778045544,3.375636975771036
"CCOC(=O)C1=NN(c2ccccc2)[C@@H](C#N)C1
",1.7079799999999998,0.7638211405149999,2.919975510485933
"COc1cccc([C@@H](CO)NC(=O)c2cnn(C(C)(C)C)c2)c1
",2.1101,0.888830275065,2.8092802065305555
"Cc1cc2ncc([C@@H](C)[NH2+][C@H]3CCc4c(O)cccc43)c(C)n2n1
",2.36364,0.778061529607,4.194560423647107
"CCN(C(=O)CCC1=C(C)[C@H](C#N)C(=O)N=C1C)C1CCCCC1
",3.40518,0.7600406185799999,3.5315715392450424
"CC[NH+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
",2.13092,0.732366711131,3.850608645887732
"CC(C)C(=O)N1CCC(C(=O)Nc2cnc(-c3ccccc3)s2)CC1
",3.6432,0.884647977516,2.275322958820196
"Cc1ccc(-n2ccnc2)c(C(=O)NCCOc2ccc([N+](=O)[O-])cc2)c1
",2.89772,0.390461680661,2.1855667210787804
"C[C@H]1CCC/C(=N/NC(=O)c2cc3ccccc3cc2O)C1
",3.8413,0.801050161546,2.7378352193149085
"CCOC(=O)c1nc(-c2cc(Br)ccc2O)n[n-]1
",1.7456,0.8756207669120001,3.4715945029149915
"CC1(C)C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1(C)C
",0.1708,0.778168499659,4.076375796783346
"CCCc1cc(NC(=O)C(=O)N2CCC[C@@H](C(=O)NC)C2)n(C)n1
",0.2957,0.791466210676,3.0283519588254606
"CC(C)[NH2+]C[C@@H]1CCCN(c2nc3ccc(Br)cn3n2)C1
",1.68,0.917447997214,3.9170328451976815
"O=C(NCCc1nnc2n1CCC2)NC[C@@H]1CCO[C@@H]1c1ccccc1
",1.8438,0.834024925246,3.3153446333612155
"COc1ccc(NC(C)=O)cc1NC(=O)C[NH+]1CCC[C@@H](C)C1
",0.9069,0.766335361118,3.891270885277981
"CN(Cc1ccccc1O)C(=O)C1CCOCC1
",1.7772,0.894406994188,2.1133439327792445
"C[C@H]1CCC[C@]2(C1)Nc1ccccc1NC2=O
",2.9995,0.7115835874869999,3.5602078735805462
"O=C(CCc1ccncc1)NCc1cccnc1Oc1ccc(F)c(F)c1
",3.7961,0.66729901199,2.167213535802519
"CO[C@@H](CNc1cc(-n2cccn2)nc(N)n1)c1ccc(F)cc1
",2.1832,0.7228344022100001,3.038329854842486
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CC[NH+](CCc2ccccc2)CC1
",3.3339,0.77925771391,3.128240845539003
"Cc1ccc2nc(C3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)[nH]c2c1
",3.85262,0.6945419235699999,3.369522565234625
"NC(=S)c1cn[nH]c1NC(=O)c1cccc(O)c1
",1.0018,0.626459094586,2.4869141952226834
"COC(=O)[C@H](C)C[NH2+][C@H]1CCCC1(C)C
",0.9376,0.718140594186,4.524948317646526
"CCOc1ccccc1C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",1.854,0.81047756348,2.4078514793019377
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
",4.21362,0.604073763439,2.6928816448994404
"CC(C)[C@H](Cn1nc(C2CC2)ccc1=O)NC(=O)c1cc2ccccc2oc1=O
",2.6817,0.647319227416,3.0214773941499864
"CCOC(=O)C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C(C)C)cc(=O)[nH]1
",2.3091,0.500914019,2.892274408567989
"C[C@]1(C(=O)NC2CCCCCC2)Cn2c(nc3ccccc32)C(=O)N1c1ccc(F)cc1
",4.4335,0.593584444699,2.9681512681647937
"C[C@@H](CCNC(=O)c1cccn1-c1cccnc1)[NH+]1CCCCCC1
",1.8396,0.847948603795,3.918067268107592
"COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1
",3.5948,0.7204932149529999,1.6880128740790459
"O=[N+]([O-])c1cnc2nc(SCc3ccc(F)cc3)nn2c1
",2.4639,0.4176531124090001,2.485709774278323
"C[C@@H]1CCCN(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)CC1
",3.8305,0.852845712713,2.498119152501351
"CCCCCC(C)(C)C(=O)N1CCC[C@@H](N2CCCC2=O)C1
",3.2063,0.696340543714,2.9134382818261653
"CCC(=O)NCCN1CN=C(c2ccccc2)[C@H]1c1[nH]c(C)c[nH+]1
",1.46692,0.851718804047,4.023369319725431
"CCc1ccc(C[C@@]2(O)CSCCC2(C)C)[nH+]c1
",2.4998,0.910864464432,4.73016834306512
"O=C(Nc1ccc(N2CCCC2=O)cc1)N1CCOc2ccccc2C1
",3.2399,0.8890970699940001,2.113666331568924
"Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)C(=O)c1ccc(Cl)cc1
",4.00654,0.641234629701,2.9335321092938016
"Cc1ccccc1-c1cc(NC(=O)[C@@H]2CCO[C@@H]2C)n(C)n1
",2.75902,0.942613236839,3.2245644493296144
"Cn1c(=O)c2c(ncn2CC(=O)N2CC[NH+](C3CCCC3)CC2)n(C)c1=O
",-1.8966,0.7214840079709999,3.650358552931139
"CC[C@H](CC(=O)Nc1cc(C2CC2)nn1[C@H]1CCS(=O)(=O)C1)C(C)C
",3.1309,0.7919735371250001,3.587383154476265
"CCc1ccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1[N+](=O)[O-]
",0.9526,0.637200189975,3.860494325260136
"C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.3079,0.681008138647,2.7214790273621183
"Cc1nnc(NC(=O)c2cc(Cl)nc(Cl)c2)s1
",2.80062,0.857675034032,2.280061671856924
"CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc2c(c1)OCCO2
",5.1181,0.483488762781,3.4190207018039143
"COc1cc(OC)cc([C@@H]2CCN(C(=O)N[C@@H]3C[C@@H]3c3ccccc3)C2)c1
",3.7588,0.850899792929,3.138215535629401
"CCC[C@H]([NH3+])c1ccn(Cc2ccc(C#N)cc2F)c1
",2.63028,0.890493899225,3.636945514662444
"CC1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1
",2.8729,0.936260152081,2.1524534354307807
"Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1
",1.99702,0.5884601257450001,2.075416960132383
"COC(=O)COc1cccc(CNc2cc(C#N)nc3ccccc23)c1
",3.27038,0.677597340148,2.2536467202328923
"O=C1N=C(NCCCO)[NH+]=C2c3ccccc3CC3(CCCC3)[C@@H]12
",0.1572,0.7105235644079999,4.543478726048517
"CC(C)(CNC(=O)c1ccncc1Cl)c1ccc2c(c1)OCO2
",3.1713,0.920544727665,2.3299497138022356
"CCOC(=O)c1csc(N(C)C(=O)c2cccc(Cl)c2Cl)n1
",3.9032,0.751503116741,2.347128741802141
"NC(=S)c1ccccc1OCCOc1ccc(F)cc1
",2.9177,0.650670720768,1.756502030209251
"O=C1CN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1
",4.1815,0.616830227583,2.6635998463512536
"O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1Cl
",2.737,0.7848181374750001,1.9176069919087464
"CCOc1ccc(SCC(=O)N2CSC[C@@H]2C(=O)[O-])cc1
",0.8288,0.732827587432,3.1410773302042014
"O=C(NC1(c2ccc(F)cc2F)CCCC1)C1=CCCCO1
",3.5446,0.905312379394,2.843246434109835
"CO[C@]1(C)C[C@@H](NC(=O)NCC(C)(C)c2ccncc2)C1(C)C
",2.862,0.870411253797,3.745914115737039
"O=C([O-])COc1ccnc(NCc2ccc(Br)cc2)n1
",0.9799,0.857677560271,2.609388669885366
"CCc1nncn1CCNC(=O)[C@H](C)[NH+]1CCCCCC1
",-0.1959,0.788916028548,4.2605605375053734
"CCN(Cc1ccc(F)cc1)C(=O)C[NH3+]
",0.4161,0.786897660417,2.524228428372396
"Cc1ccc(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2[O-])c(C)c1
",1.81434,0.491358501895,2.596143543868949
"Cc1cc(C)cc(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(C)C2)c1
",2.21436,0.942780634384,2.82045195882546
"C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.0841,0.82167499771,3.0658315218152272
"COC1(OC)CCOC[C@H]1O
",-0.2433,0.588256707065,3.730895714908897
"COc1cccc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1
",1.10808,0.7775967624619999,2.348667769024983
"CCCOc1cccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)c1
",2.7627,0.821157961929,1.934543121601337
"O=C([O-])c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)[C@H]1CC1(F)F)CC2
",0.9739,0.805967413782,3.43833506186341
"NC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
",2.2787,0.899846044814,1.7838898060574664
"O=[N+]([O-])c1cn(C[C@@H](O)COCc2ccc(Cl)cc2)cn1
",2.0224,0.6268292981870001,2.8903985818339284
"CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(-c3cnco3)cc2)c1
",4.419,0.465127606038,2.1933572904649736
"C[C@H](NC(=O)CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)C(=O)[O-]
",0.4407,0.303659854875,3.146018916845893
"Cc1sc2[nH+]c(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)sc(=O)c2c1C
",3.92204,0.425025620358,3.293661889070576
"CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1
",4.1229,0.512081203568,2.872224373527692
"CCOC(=O)c1ccc(NC(=O)c2ccc(/C=N/OC)cc2)cc1
",3.0959,0.496305348346,1.886509500822596
"O=C1C[C@@H](Nc2ccc(F)cc2)C(=O)N1c1ccccc1
",2.5697,0.8792920110879999,2.2744843836592192
"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1
",3.3682,0.735285956071,3.078556475389304
"Cc1ccc(N2CC[C@H](C(=O)NCc3nc(C)c(C)s3)C2=O)cc1
",2.73766,0.8640025967749999,2.8240105017750494
"CC(=O)N1CCN([C@H](C)C(=O)NCCC(C)C)CC1
",0.7013,0.81316260193,2.4132307474755503
"O=C(NCC1(c2ccc(F)cc2)CCC1)c1sccc1OC(F)F
",4.3403,0.802045746327,2.509646810878653
"CCCCCCN1CC2(CCN(C(=O)c3ccnc(CC)c3)CC2)OC1=O
",3.6513,0.666433543896,3.0278967650251136
"COC(=O)c1ccc(NC(=O)[C@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)cc1
",3.0025,0.796011398403,3.07904505119758
"COc1ccc2c(c1)CCC1=C2N=N[C@H]1C(=O)N1CCCCCC1
",3.5895,0.813435997374,3.2212778529313555
"O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc2c([nH]c1=O)CCCC2
",4.2829,0.6770984236319999,2.309060874079046
"Nc1ccc(SCC(=O)Nc2ccc(Br)cc2)cn1
",3.1571,0.828927009253,1.996895097370672
"Cc1ccsc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1
",3.82572,0.881728033495,2.4671182866332253
"CC[NH+]1CCN(c2c(Br)cc(C)cc2[N+](=O)[O-])CC1
",1.39052,0.680646587288,3.849338292636944
"Cc1ccccc1-n1ccnc1SCC(=O)N1CC[C@H](C)[C@@H](O)C1
",2.50212,0.8642065507510001,3.0773957177647544
"CCn1ncc([C@H](C)[NH2+]Cc2sccc2C)c1C
",2.40594,0.884130431514,3.988144650757429
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)c1cccc(C#N)c1
",3.5801800000000004,0.769295168654,2.879498872907508
"CCC(C)(C)NC(=O)c1ccc(NC(=O)C(=O)NCC2CCC2)cc1
",2.4598,0.691836290698,2.111583815362163
"CC[C@H](NC(=O)c1ccc(C)cc1N)c1ccccc1
",3.45832,0.8164370612090001,2.2207114487283786
"CCOc1ccc(CCC(=O)NC2(C(N)=O)CCCC2)cc1
",1.9322,0.8120306562559999,2.1440191388244743
"NC1=[NH+]C[C@H](c2cccs2)N1c1ccc(Br)cc1
",1.4672,0.887642661673,3.680082106378729
"COc1ccc(OC[C@H](C)NS(C)(=O)=O)cc1
",1.0117,0.8394409153129999,2.334630856773293
"COC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1
",4.5134,0.6129035929209999,3.4985512247514587
"Cc1nn(C)c(Cl)c1COC(=O)C[C@H]1Sc2ccccc2NC1=O
",2.92822,0.8357116579709999,3.0323413858163804
"Cc1ccc(C[C@H]2NN3C(=NC2=O)N=N[C@H]3SCc2ccccc2C)cc1
",3.60014,0.840083055905,3.8028252139350687
"O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N(CC1CC1)c1ccccc1
",4.2518,0.543896781037,2.1745131746252344
"Cn1ncc(C(=O)NCc2ccc(F)cc2)c1C(=O)[O-]
",-0.1473,0.8678478857940001,2.4100889422445833
"Cc1cccc(Nc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)c1
",3.94112,0.8303981963160001,2.3182318572444562
"O=C(NN1CCOCC1)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",-0.2065,0.860721031009,2.891112245413808
"CC(=O)Nc1ccc(C[NH+]2CC[C@H](c3nc4ccccc4[nH]3)C2)cc1
",2.0937,0.686448345817,3.8381344065682512
"COc1cccc2c1OC[C@H](NC(=O)CNC(=O)CC(C)(C)C)C2
",1.6673,0.865709505457,2.8547127979863003
"COC(=O)c1cccc(C)c1NCCOc1cccc(Cl)c1Cl
",4.57932,0.582520534856,2.075301071050756
"Cn1cncc1CN1C(=O)C(=O)c2ccccc21
",1.1496,0.7503943417710001,2.284810901105036
"Cc1nnc(NC(=O)c2cc3c(s2)CCCCCC3)s1
",3.81932,0.889038707508,2.28492348769913
"O=C(c1csc(-c2ccc(OCc3ccc(F)cc3)cc2)n1)N1CCCC1
",4.7642,0.6104819896589999,1.958269097183688
"O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1Cl
",3.6656,0.400473179469,1.9480682358167856
"COc1cc(C)ccc1NC(=O)C1CCC1
",2.74222,0.8440441912019999,1.5694687550686108
"COc1cccc(C(=O)C[C@@H]2CCC[NH2+]2)c1
",0.9938,0.779932655978,3.7089090713513015
"O[C@H](COCc1ccccc1)C[NH+]1CCCN(c2nccs2)CC1
",0.8158,0.790257768706,4.075224530459931
"Cc1ncc(CC(=O)N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)c(=O)[nH]1
",2.22092,0.8774769726999999,3.2271261925050987
"CC1(C)SC[C@H](C(=O)N2CCC(OCc3cccnc3)CC2)NC1=O
",1.5994,0.8875178325499999,3.2351818260559146
"COc1cc(OC)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)no3)C2)c1
",3.4449,0.813629554884,2.8463745268762217
"CSc1ccccc1NC(=O)N1CCC[C@H](C)C1
",3.6723,0.804197198346,2.4094325240605947
"CCC[NH+](C)C1(C[NH3+])C[C@@H]2CC[C@H](C1)N2C
",-0.8516,0.675141203547,6.396443015858996
"CCc1nn(C)cc1C[NH2+]Cc1ccc(F)cc1CSC
",2.2482,0.853121103519,3.59698025667728
"COc1cccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1
",3.0439,0.81393749125,3.513263632203257
"Cc1ccc(NC(=O)Cn2ccc3ccccc32)c(N)c1
",3.17062,0.713084311076,1.9204082358167849
"CN(C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1F
",4.955,0.487198690607,2.0591203651754832
"C#CCN1CCN(CC(=O)Nc2nc3ccc(F)cc3s2)CC1
",1.6247,0.87218298158,2.2719432694773296
"CC1(C)CCN(C(=O)c2ccc3c(c2)OCCO3)C1
",2.3299,0.77949293286,2.1805027896783624
"CC1(CNC(=O)C(=O)Nc2ccc(CC[NH+]3CCSCC3)cc2)CCCC1
",1.4958,0.651511606251,3.5418508139090275
"CC[C@H](c1ccccc1)N(CC(=O)OC)C(=O)[C@H]1CNC(=O)C1
",1.2754,0.8109692212340001,3.2289444429702883
"Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)cc1
",3.5968400000000003,0.5169763330830001,2.3218171501153244
"CC[C@H]1CCC[NH+](Cc2ncccc2C)C1
",1.59492,0.824226296848,4.478725062150807
"O=C(C(=O)N1CC[C@H](c2ccccc2)C1)c1ccc(Br)cc1
",3.6479,0.604173632277,2.3912154390951272
"C[C@H]1C[C@@H]([C@H](O)c2c[nH]nc2-c2ccccc2)CC[C@H]1C
",4.1824,0.853050203321,3.777855934128195
"C[C@H](c1ccncc1)N(C)C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",3.7163,0.880233630362,3.004777523859989
"CCCN(CC(C)(C)C[NH3+])[C@@H]1CCSC1
",1.472,0.7578155397149999,4.1408253079221495
"C[C@@H]1Oc2ccccc2C=C1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
",4.385680000000002,0.718566879012,3.083264416986111
"CNC(=O)Oc1coc(CCl)cc1=O
",1.0968,0.763440295511,2.8144093306314097
"CCOc1ccccc1N1CC[NH+](CCc2ccncc2)CC1
",1.4279,0.883976042066,3.2038879630190817
"Cc1nn(Cc2ccc(C(=O)NC(C)(C)C)o2)c(C)c1Br
",3.43204,0.8996926816799999,2.422865049003597
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NCC(C)(C)[NH+]1CCC[C@@H](C)C1
",1.732,0.816054800731,4.340162798927416
"Cc1cc(NC(=O)c2ccc(C)s2)n(Cc2ccccc2)n1
",3.86204,0.7696005727590001,2.072477203340604
"O=C(Nc1ccccc1)N[C@@H]1C=CS(=O)(=O)C1
",1.1188,0.8385372476080001,2.737060037375299
"C[C@@H]1C[C@](Nc2ccccc2F)(C(=O)[O-])CS1
",1.2517,0.8921507084999999,3.9255032127617255
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1N(CCO)C1CCCC1
",2.12962,0.8469797051669999,3.767087274905905
"C[C@H]1C[C@@H]([NH2+]CC2CCC(C(N)=O)CC2)c2ccsc2S1
",2.5286,0.89206238465,4.55915228081324
"COc1cccc(OC)c1OCc1cccc(C(N)=O)c1
",2.3817,0.8856579242739999,1.7240603088285198
"COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCCC2
",4.5524,0.482471246523,2.2688552829670083
"C[C@@H](O)CN(C)C(=O)NCC1(c2c(F)cccc2F)CCCC1
",2.7988,0.868617499916,3.0992933933437428
"CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccn(C)c2)SC1=S
",1.3909,0.606358073973,3.923809110136277
"COC[C@@H](C)NC(=O)Cn1c(C(F)(F)F)nc2ccccc21
",2.2062,0.922775310417,2.6496556588753464
"O=C(Nc1c(F)cccc1F)N1CCC2(CCc3ccccc3O2)CC1
",4.3565,0.788484178152,2.8391147142291735
"CCC1(C)CC[NH+](CC(C)(C)[C@@H](C)O)CC1
",1.4884,0.7558280311159999,4.884583414399558
"O=C(c1cc[nH]n1)N1CC[C@H](C2CC[NH+](CCc3ccccc3)CC2)C1
",1.4094,0.8628627516799999,4.078533359583819
"CN/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C
",3.8237,0.750106824637,3.90958951703663
"CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1
",1.9628,0.906552806243,2.5745823338636384
"CCc1noc(CC)c1CNC(=O)[C@@H](C(C)C)N1CCCC1=O
",2.0626,0.8376194931659999,3.3146318548822045
"CC[C@H]1CCC[C@H](NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])C1
",2.32492,0.6532754642840001,3.2839994907375445
"Cc1ccc(F)cc1[C@@]1(O)CCCC1(C)C
",3.53182,0.7523309958059999,3.0741463584322704
"CCCc1nc(C)c(C(=O)N2C[C@H](C)CC[C@@H]2C)s1
",3.66462,0.823490348979,3.1461082547931625
"Cc1cc(N[C@@H]2CCCc3sccc32)[nH+]cc1N
",2.94232,0.863991252142,4.090367609337308
"C[NH+](C)CCNC(=O)[C@@H]1[N-]C(C2=CC=C[C@@H]3N=CC=C23)=NO1
",-0.8338,0.7271473426639999,5.964783556029365
"C[NH2+][C@H](C1CCCCCC1)[C@H]1CCOC2(CCC2)C1
",2.8679,0.775085338103,4.6078782272725
"CON(C)C(=O)CN1CCN([C@@H](C)c2ccc(Cl)cc2)CC1
",2.0384,0.779905254426,2.632415835420112
"Cc1ccn(-c2ccc(N3CCN(C(=O)C(=O)NC4CC4)CC3)nn2)n1
",-0.10208,0.796330625634,2.556813273247444
"CC(C)(C)[P@](=NC(=O)c1ccc([N+](=O)[O-])cc1)(c1cc[nH+]cc1)N1CCCCCC1
",4.6653,0.383602089685,4.174798532228978
"CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OCC
",5.0645,0.336828984704,2.9237918918870065
"O=C(NCC[NH2+]C1CCCCC1)c1ccc(Br)cc1
",2.075,0.803227905139,3.0037932791888533
"C[C@]([NH3+])(C[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(Cl)cc1
",1.8588,0.920757320449,3.594534588505548
"CCCOc1ccc(C[NH2+]C2CCC(O)CC2)cc1OC
",1.8509,0.812066426209,3.1496120819706315
"NCC#Cc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)O3)cs1
",1.0617,0.7909878365009999,4.4871100405104345
"CN(CC[NH+]1CCCC[C@@H]1CCO)c1ccccc1
",0.9426,0.8112040370999999,4.282628303206288
"Cn1c(CNC(=O)Nc2cc(F)ccc2N2CCCCC2)n[nH]c1=S
",2.92879,0.722719909298,2.4017636955482558
"CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)ncn3n2)cc1
",2.3241,0.497693492045,2.45140789624209
"CCCOC[C@@H](O)c1ccc2nccnc2c1
",2.0898,0.8052316803820001,2.714675775208894
"C[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)[O-]
",2.6630000000000003,0.689530009261,2.9654967617772083
"Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)[C@H]2N=[NH+]C(=S)N2)cc1
",2.16632,0.7238117600399999,3.7319038195553733
"COC(=O)c1ccc([C@H](C)Sc2nn(-c3ccccc3)c(=S)s2)o1
",4.89619,0.342214936609,3.0348166441401463
"Clc1ccccc1COC[C@@H]1CO1
",2.2554,0.694235971491,2.353097082882446
"O=C(Nc1ccccc1SC[C@@H]1CC1(Cl)Cl)c1ccccn1
",4.6198,0.6021226955300001,2.794481514954752
"CCCS(=O)(=O)[C@@H](C)C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C
",2.36344,0.6375538429209999,2.943823998956317
"CCc1nn(C)cc1NC(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1
",2.2549,0.731063247032,3.1906769399981325
"CC(=O)N(c1cccc(C)c1)[C@@H]1N=C(CSc2nc(N)n[nH]2)CS1
",2.31192,0.7930228283740001,3.9443195853166166
"C#CCOCOCC#C[C@H](C)CCC=C
",2.216,0.275822130038,4.112047178734263
"C[C@@H](C(=O)Nc1cccc(Cl)c1)n1c(=O)oc2ccccc21
",3.4476,0.7876142678229999,2.43165421966939
"CCNC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
",3.43654,0.650373723271,2.498602682485796
"CC(C)(CNC(=O)CCC(=O)c1ccc(Cl)s1)c1ccncc1
",3.8534,0.746872383193,2.4224457825892185
"Fc1ccccc1CN1CC[C@H](c2nnc(Cc3c[nH]c4ccccc34)o2)C1
",4.2703,0.542069715452,2.809136936249306
"Cc1ccc(N2C[C@H](NS(=O)(=O)c3cccnc3)CC2=O)cc1C
",1.78224,0.922626377773,2.6622543594099515
"CN(C)C(=O)c1cc2c(s1)CC[C@@H](C(=O)NCc1ccccn1)C2
",2.2662,0.928141989553,2.8471340649546253
"C/C(=C\CC[NH2+]C(C)(C)C)CC1CCC1
",2.8749,0.526541751911,3.8159542726500715
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)[C@@H](C)C2CCOCC2)C1
",2.4869,0.7445664961059999,3.4818724992889702
"Cc1ccc(NC(=O)Cc2ccc(OC(F)F)cc2)cc1C(=O)N(C)C
",3.47942,0.8371346153650001,1.9966303562025551
"N/C(=N\OC(=O)c1ccccc1CCc1ccccc1)c1ccccc1
",3.9491,0.307777959025,1.9650388012045517
"CC(=O)Nc1ccc(F)c(C(=O)N2CC[C@H](Cc3ccccc3)C2)c1
",3.4889,0.905581347401,2.3495837762184277
"O=C(CC1CCCC1)Nc1nnc(SCc2ccc(F)cc2)s1
",4.4883,0.588575843119,2.1107000485191847
"CCc1nn(C)c(OC)c1CNc1ccc([N+](=O)[O-])cc1
",2.5114,0.651757529379,2.4112422941722222
"Cc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(OC[C@H]2CO2)cc1
",2.95032,0.471282449631,2.8528210327573813
"CC(C)(CN1C[C@@H]2C[NH2+]C[C@H]2C1(C)C)C(=O)[O-]
",-1.3339,0.702205331198,5.4578744729908575
"CCOc1ccc(C(=O)CSc2ccccc2)cc1
",4.0603,0.5642257491699999,1.587905726741301
"COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cc(OC)c(OC)c(OC)c3)sc2c1
",4.29892,0.421383249281,3.2315913748808374
"C[C@H](OC(=O)[C@@H]1CC(=O)N(CC2CC2)C1)c1cccc(F)c1
",2.6884,0.782483390172,3.0267807817544607
"C[C@@H](CNC(=O)c1ccc(=O)n(C)n1)c1cccs1
",1.3753,0.927675622067,2.8193737851260234
"O=C(Nc1cc(C#CCO)ccc1Cl)N[C@@H]1CCOC1
",1.5942,0.7320498166539999,2.8880026719788106
"C[NH2+][C@]1(CO)CC[C@@H]([NH+]2CCC[C@@H]2C2CCCC2)C1
",-0.2993,0.6663432075600001,5.962042935542223
"COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1
",3.7434,0.507802123706,2.215867439331596
"CC[C@H](C)[C@H]([NH3+])[C@H](O)C(F)(F)F
",0.5662,0.6773712635770001,4.544108976456103
"CC[C@H]([NH2+]Cc1ccccn1)c1ccc(OC)cc1
",2.3049,0.863508669818,3.365984741716604
"Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)S(C)(=O)=O)c1
",1.98414,0.929160411466,2.179371825560376
"Cc1ccc(C[C@H](C)NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)c(C)c1
",3.52774,0.8184245985799999,3.021419516904759
"O=C1N/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccc(Cl)c(Cl)c1
",3.7506,0.641089476055,3.5059875991379474
"C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N(C)c1ccccn1
",3.942,0.825032886082,2.7393725142228633
"c1ccc(NC[C@@H]2CC[NH2+]C2)[nH+]c1
",-0.5041,0.670500201988,5.797417377141201
"C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccccc2S(C)(=O)=O)o1
",3.4584,0.824073938252,3.0836615343011586
"O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC(c2nc3ccccc3s2)CC1
",3.6467,0.408965904747,3.036553785292398
"C[NH2+][C@@H](C)c1c(F)cccc1N1CCO[C@H](C#N)C1
",0.8086800000000001,0.892883812809,4.280091725821408
"Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1
",4.2751,0.5450141573489999,2.4541114506019
"O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1ccccc1Cl
",3.7384,0.450704016709,2.0749237127300173
"CS(=O)(=O)[C@@H]1CCC[C@@H]([C@H](O)c2cnccn2)C1
",1.1134,0.901293356281,3.7539314139844784
"CCc1ccccc1NC(=O)CCCCNC(N)=O
",2.0261,0.660682887814,1.8000802933068094
"O=C([O-])[C@H]1C=C[C@H](N2C(=O)[C@H]3C[C@H]3C2=O)C1
",-1.3141,0.451267508975,4.651052397435967
"CCOCCN(C)C(=O)c1ccc2c(c1)CCN2C(C)=O
",1.7041,0.781791273309,2.1931486602199683
"Cc1ccc(C(=O)N[C@@H](N2CCOCC2)C(Cl)(Cl)Cl)cc1
",2.75332,0.846896138267,2.7461005375053738
"Cc1cc(C(=O)N(CCC#N)Cc2ccccn2)c(C)cc1Br
",4.01702,0.76833607933,2.380522224896909
"C[C@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc(C(=O)N3CCCC[C@H]3C)cc2)C1
",3.1442,0.7845229121230001,3.1452468225960555
"CCC[NH+]1CCC(Nc2nc3ccc(N)cc3o2)CC1
",1.2792,0.7437907411720001,3.885641524834408
"CC1=c2cc(Cl)ccc2=[NH+][C@@H]1C(=O)NC[C@H]1Cc2cc(-c3nc(C)cnc3C)ccc2O1
",0.78674,0.629685402056,4.180369024924092
"Cc1ccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)s1
",2.80832,0.827468259686,3.8269263734182353
"CCC[C@](O)(c1ccccc1)c1cc(C)cc(F)c1
",4.17012,0.83829923186,2.6539906211202187
"CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccc3c(c2)CC(=O)N3)CC1
",3.2309,0.6991262581659999,2.5372256541457148
"C/[NH+]=C(/NCc1nc(C)c(C)s1)N[C@H](C)c1ccc(F)cc1F
",1.54494,0.590529852914,3.6695329537833024
"Cc1ccoc1CN1CCC[C@H](c2nnc3n2CCC3)C1
",2.50532,0.8684661364190001,3.1707107112026467
"Cc1ccc(N2C(=S)S[C@H]3C(=O)N=C(SCC(=O)Nc4ccccc4)N=C32)cc1
",3.86832,0.704512702281,3.3323331453599536
"CSc1nccc(N2CCC([NH2+][C@H](Cn3cc[nH+]c3)C(C)(C)C)CC2)n1
",1.4612,0.6184617006490001,4.84775335040381
"Cc1cccc2c1C(=O)N(C)[C@H](c1nc(-c3ccccc3)cs1)N2
",4.31482,0.7271947655200001,2.9782054401267684
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C)cc1
",3.2497,0.728969814071,1.8965907225420544
"CCCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O
",2.2167,0.7994611514419999,1.887677203340603
"CCC[NH+]1CC[C@@H](CNC(=O)N(CC)CC(C)(C)O)C1
",0.1036,0.63844412419,4.79416573782379
"O=C(CSc1nc(-c2cccs2)n[nH]1)c1ccc2c(c1)OCCCO2
",3.6695,0.528464637197,2.599551444076852
"CCN(CC)C(=O)C[NH+]1CCCN(C(=O)NC2[C@@H](C)CCC[C@@H]2C)CC1
",0.9797,0.7719655557009999,4.5670664005331485
"Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C2CCCC2)c1C
",3.87394,0.676141357521,2.3471524037789138
"COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4ccn(C)c4)CC3)c2c1
",2.399,0.692898716614,2.462437717018412
"COc1ccc2nc(NC(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)sc2c1
",1.492,0.80069602764,3.8141718061359695
"CC[NH+](c1ccc(NC(=O)Cn2nnc3ccccc32)cc1)C(C)C
",2.0147,0.726211790627,3.4605055530331628
"O=C(C[NH+]1CCC[C@H](C(=O)NCC(F)(F)F)C1)Nc1cccnc1
",-0.0065,0.723192429347,4.14051137252264
"COc1cccc(Cn2ccn(-c3ccccc3)c(=O)c2=O)c1
",2.0561,0.6964156105249999,1.9861733394074008
"O=C(Cc1ccc(Cl)cc1)NCc1cccc(CN2CCCC2=O)c1
",3.3213,0.8472880191869999,1.9037320054074112
"COc1c(F)cc(NC(=O)NCc2cccc(NC(=O)CC(C)C)c2)cc1F
",4.2797,0.632162262866,2.142197754452873
"Cc1ncc([C@@H](C)N[C@@H]2CCOC2)c(C)n1
",1.53294,0.848479405057,3.331220981883249
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NC[C@@H](c1ccsc1)[NH+](C)C
",2.65832,0.585548852707,3.4832695732979198
"Cc1cc(C)c(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C
",4.27666,0.31302814329,2.5641477357793345
"C[C@@H](O)C[C@H]1CCCN1C(=O)N1CCC[C@@H](C)C1
",2.0736,0.82315566144,3.3595984909075547
"CC(C)(C)n1cc(C[NH2+]Cc2ccc(C[NH+]3CCCCC3)cc2)cn1
",1.4705,0.8279422335690001,4.377820466945873
"CCOC(=O)c1c(NC(=S)NC)sc(C)c1C
",2.45784,0.6533493390540001,2.2754358126097856
"Cc1nc([C@@H]2CCC[NH+]2CCCOc2ccc3c(c2)OCO3)no1
",1.29562,0.813286692001,4.299239698390592
"Cc1ncc(CC#N)c2c1OC(C)(C)OC2
",2.1012,0.726858493255,3.1436191047189617
"O=C(Nc1cnc(-c2cccc(O)c2)nc1)c1ccc(F)cc1Br
",4.0031,0.686225855846,2.142687781365584
"COc1cccc2c1OC[C@H](C(=O)NCCCOC1CCCCC1)C2
",3.1019,0.760501196816,2.769796245979036
"Cc1cc(Br)ccc1NC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
",2.74852,0.57403132766,2.2637044894636595
"Cc1cnc(CNC(=O)NNc2ccc(F)cc2Br)s1
",3.17942,0.724376934542,2.6042751360507794
"c1ccc(-c2nc(CNc3ccc(O[C@H]4CCOC4)cc3)no2)cc1
",3.5164,0.7250909472429999,2.6742976917113856
"O=C([C@H]1C=C(c2ccc(F)cc2)N=N1)N1CCCCCC1
",3.4036,0.8053994005740001,3.1201078515028517
"Cc1cc(C)cc([C@H](C)NC(=O)N[C@@H](C)[C@@H](C)CO)c1
",2.68054,0.7720209188830001,3.2414113421648434
"CC[NH2+][C@@H](c1ccc(F)cc1Cl)[C@H](C)c1ccccn1
",3.3022,0.884698439436,3.8206446755527286
"COc1ccccc1C[C@@H]1CCC[NH+]1Cc1ccccc1NC(C)=O
",2.4436,0.848604063426,3.8352056657884814
"CCC[C@@H]1CN(C(=O)Cc2cccc(C)c2)CCO1
",2.56502,0.831586954415,2.4818007323925957
"C[C@@H](c1ccncc1)N(C)C(=O)N[C@H](c1cc(F)ccc1F)C1CC1
",4.2135,0.846961577747,3.217369628999185
"CO[C@@H](C)[C@@H]([NH3+])CCc1ccccc1
",1.2646,0.761345929603,3.4043869383809024
"CN1CCN(C(=O)N2CCC[C@H]2CC(=O)[O-])C(C)(C)C1=O
",-0.7366,0.701994307043,3.7022343287141664
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1
",2.32852,0.514557281921,3.71363368213025
"Nc1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
",-3.168,0.440554967818,3.9035668554028025
"CC(C)c1nc2cc(NC(=O)[C@H](C)OC[C@H]3CCCO3)ccc2o1
",3.4738,0.857422046962,3.123578749438962
"C[C@H](NC(=O)c1cc(COc2ccccc2)[nH]n1)c1ccncn1
",2.2697,0.727183219173,2.8098077430412443
"C[NH2+][C@@H]1[C@@H](OCCOC(C)C)CCC1(C)C
",1.1784,0.704082844787,4.426868065961962
"C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1
",4.4329,0.252897640398,3.037340671394114
"C#CC[C@H](C)OC(=O)[C@H]1COc2cc(OC)ccc2C1
",2.2013,0.625279500293,3.3388454997285533
"Cc1nc(S(=O)(=O)N[C@H]2CC(=O)N(C)C2)sc1Br
",0.72302,0.882681385525,3.5754242661420426
"O=C(NCc1ccsc1)c1cc(Br)ccc1Cl
",4.0939999999999985,0.86819341579,1.9321213895328635
"C/C=C/CC[NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1
",2.1138,0.638740207662,3.6267408822259157
"COCCn1nc(C)c(NC(=O)NC[C@@H](O)c2ccc(F)cc2)c1C
",2.14054,0.716359262604,2.69459109639366
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2nc3n(c(=O)c2c1)CCCC3
",4.2208,0.685191156306,2.188665022777082
"COC(=O)[C@@H]1CCc2ccccc2N1
",1.5863,0.6909859835240001,2.5204259643038043
"Clc1ccccc1CCn1cc[nH+]c1-c1cc2n(n1)CCC[NH2+]C2
",1.5289,0.774309350934,4.285018936167701
"CNS(=O)(=O)c1ccc([C@H](C)[NH2+]Cc2nc(C)sc2C)cc1
",1.49264,0.844609291984,3.701282581952269
"O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(Cl)cc1
",3.7781,0.7052503615989999,1.890308928484332
"O=C(C[NH+]1CCC[C@@H]2CCC[C@@H]21)NCc1ccc(OC(F)F)cc1
",1.7516,0.835474243695,4.241126571246795
"CCOC(=O)[C@H](Sc1cc(C)c(C#N)c2nc3ccccc3n12)C(C)=O
",3.2804,0.384220371538,3.2593594834599418
"COc1cc(CNCCc2cnn(C)c2)ccc1[N+](=O)[O-]
",1.6692,0.4802013762340001,2.208387036338296
"CC(C)CC[C@@H](C)NC(=O)Nc1ccccn1
",3.0278,0.8148112076340001,2.4361640881117967
"COc1cccc(/C=C/C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)c1
",2.5597,0.479036453298,2.189763239944531
"Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NCCc3ccc(Cl)cc3)n2)n1
",2.0581400000000003,0.706912186954,2.256480820137618
"COc1cccc(C(=O)N2CC[C@@H](c3nn(CC[NH+](C)C)c4nccnc34)C2)c1
",0.6091,0.674124950466,3.6351919034693134
"O=C(Nc1ccn(-c2ncccc2Cl)n1)c1ccc(Cl)nc1
",3.2214,0.7351152239550001,2.3399255549889557
"CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccsc2)cc1
",2.5523,0.6804987694169999,2.1988918942925366
"CCc1ccc([C@@H](CO)[NH2+][C@H]2CCc3ccc(C)cc32)cc1
",2.84172,0.86822493575,3.7869154241612346
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc([S@](C)=O)c(F)c1
",1.9266,0.928323647472,3.684031712582168
"O=C(NC[C@@H](O)c1c(F)cccc1F)c1cccc(C(F)(F)F)c1
",3.447,0.816630695094,2.551293508045472
"CCCC(=O)Nc1cccc(CNC(=O)Nc2cccc(C)c2)c1
",4.05532,0.722073104532,1.7375656094198817
"CC[C@H](C)N(C)C(=O)NCCOc1cccc2ccccc12
",3.6585,0.805169867693,2.459670348701648
"N#Cc1cccc(CNC(=O)NCc2cccc(C(N)=O)c2)c1
",1.65658,0.787691755192,1.9294081753406969
"CCN(CC(C)(C)CS)c1ccccc1
",3.4689,0.7318995950020001,2.5235935315618896
"Cc1ccc(C(=O)N2CCC(NC(=O)c3cc(F)ccc3NC(=O)[C@@H]3C[C@H]3C)CC2)cc1
",3.76322,0.7256587510699999,2.835067057919618
"CS(=O)(=O)Cc1ccccc1NCC(=O)N1CCc2sccc2C1
",2.2895,0.885546943512,2.43078755512124
"Cc1c([C@@H](C)[NH2+][C@H](CO)CC(C)(C)C)cccc1[N+](=O)[O-]
",2.32472,0.624940559612,4.150377945148905
"O=C(/C=C/c1nc2ccccc2s1)OCC(=O)N1CCCC1
",2.4751,0.641587367659,2.2127368187252165
"COc1ccc2c(c1)OCC(C(=O)NC[C@H](OC)c1ccccc1)=C2
",2.9749,0.870370148555,2.8196562301729244
"CC(=O)Nc1cc(NC(=O)c2cnccn2)c(F)cc1F
",1.9655,0.910416585664,2.1502255832968906
"COc1ccc(C(=O)NCCc2ccsc2)c(OC)c1OC
",2.7464,0.847279980996,2.071346930387749
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCC(=O)c1ccccc1
",3.29842,0.807707036734,1.7923321726314931
"CC(=O)N1CCc2cc(C(=O)NC[C@@H]3Cc4ccccc4O3)ccc21
",2.3291,0.936992641101,2.6198446917113856
"C[C@@H]1OCC[C@H]1[NH2+][C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1
",0.8383,0.911649850471,4.533973665549317
"CN(C)C(=O)COc1cccc(NC(=O)Cc2ccc(F)cc2)c1
",2.4739,0.884423028753,1.7962764320037952
"Cc1ccc(C(=O)N2CCN(C(=O)CSCC(F)(F)F)CC2)o1
",2.16792,0.8379066576199999,2.4512958169298784
"CC[NH2+]Cc1ccc(OCCO)c(OC)c1
",0.1496,0.713625858598,3.011683859963717
"COCCN(C(=O)N[C@H]1CCc2ccccc21)[C@H]1CCS(=O)(=O)C1
",1.519,0.879972803401,3.177438251701407
"C[C@@H]1CC(C(=O)NCc2c(O)ccc3c2CCCC3)C[C@@H](C)O1
",3.0908,0.889316719144,3.3138932262543124
"C[C@H](CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Oc1ccccc1
",3.4455,0.634042506674,2.398989959277808
"O=C(C[NH+]1CCC[C@@H](C(=O)N2CCOCC2)C1)Nc1ccc(Cl)cc1
",0.4322,0.8293128599899999,3.8204825888654046
"Cc1cc(F)cc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1[N+](=O)[O-]
",2.51582,0.6034176924629999,3.3515257594088723
"Cc1ccc(-c2cc(C(=O)NCCc3ccc4c(c3)OCO4)n[nH]2)s1
",3.1478200000000003,0.727010965007,2.424461984332595
"CC[C@H](CO)[NH+]1CCN(CCOc2c(C)cccc2C)CC1
",0.65364,0.7907957090979999,3.954268859867901
"CCOC1CC[NH+](Cn2ncn(-c3ccccc3OC)c2=S)CC1
",1.45319,0.810241541824,3.6766100615151034
"CCN(CC)c1ccccc1-c1ccccc1
",4.1998,0.72367293071,1.6703742741482497
"Cc1ccccc1CN1CC[NH+](C2CCC2)CCC1=O
",1.16472,0.889263496457,3.846467449306748
"C[C@H]1CCCN(c2nc3ncn(CC(=O)N(C)c4ccccc4)c(=O)c3s2)C1
",2.7523,0.6733153342880001,3.0074898463512523
"CC1CCC(O)(C[NH+](C)[C@H](C)c2cccnc2)CC1
",1.5985,0.873301585927,4.207639766460017
"C[NH+]1CCC[C@@H](C(=O)NCC(=O)Nc2cccc(F)c2)C1
",-0.1949,0.743966397239,3.719663141308677
"COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1
",4.4867,0.761598001022,3.0640167655174526
"O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@@H]1C[NH+]2CCN1CC2
",-0.8726,0.7430594934720001,4.746422499749376
"Cc1cc(C(=O)N2CC(C(=O)N3[C@H](C)CCC[C@H]3C)C2)no1
",1.84452,0.841569982922,3.2256112483370583
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](CO)CC(C)(C)C)c(C)o1
",1.02302,0.7306119924160001,3.2659244038146187
"CS[C@H]1CCC[C@@H]1N(C)C(=O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",3.0931,0.820318109363,3.6249964896079927
"CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1cccs1
",4.3532,0.5217157582240001,2.1356591512838907
"Cc1ccccc1NC(=O)[C@@H]1[C@H](C)Nc2ncnn2[C@@H]1c1ccc(O)cc1
",2.9504200000000003,0.659165370107,3.665787448332084
"CCC[C@@H]1C[C@@H]1NC(=O)N[C@@H](C)c1noc(Cc2ccccc2)n1
",3.2092,0.805292500817,3.4359968053605088
"O=S(=O)([N-]c1c(F)cc(Cl)cc1F)c1cccs1
",4.0738,0.825982157155,3.4328223333702503
"O=C(NCCc1cccs1)N1CCN(C[C@@H]2CCCO2)CC1
",1.7968,0.90490358239,2.643666664792507
"CC(C)Cn1c[nH+]cc1CN1C(=O)COc2ccccc21
",1.8838,0.866809121628,3.3469705435090926
"COc1cc(/C=N/O)ccc1OCc1ccc(F)cc1
",3.2214,0.50959052309,1.8729457549056097
"C[NH2+][C@@H](C1CC1)C(C)(C)[NH+]1CCCC1
",-0.5845,0.6277914310980001,5.77905086308923
"O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12
",4.8741,0.31358243496,4.424173460889907
"COC(=O)C[C@H](NC(=O)N1CCc2[nH]c[nH+]c2[C@H]1c1ccc(F)c(F)c1F)C(=O)OC
",1.0079,0.538450915548,4.184542363983469
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@@H]1C(=O)NCCc1noc(C)n1
",-1.6011799999999998,0.6117082184579999,5.888658926306976
"N#Cc1csc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1
",0.78428,0.903025436292,3.1682668046035807
"CC[C@H]([NH3+])Cc1cc(C)nc(CCC(F)(F)F)n1
",1.84292,0.8858395412710001,3.858381958449735
"Cc1cccc(C2=CCN(C(=O)c3noc4c3CCCC4)CC2)c1
",3.79132,0.819380263492,2.5613622545394694
"O=C(Nc1ccc(N2CCNC2=O)cc1)c1cc2ccccc2[nH]1
",2.9498,0.6872313113590001,2.1155912655284794
"O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
",3.094,0.7663673150820001,2.1465882586944307
"COc1ccc(F)c(NC(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)c1
",3.7336,0.843838984792,2.91412874271156
"CC1(C)C[C@H]2C[C@](C)(CN2c2cncc(/C(N)=[NH+]/N=C/c3ccc(Br)cc3)n2)C1
",2.4641,0.420690062804,4.9961637432214525
"COc1ccc(-c2noc(-c3ccc(Nc4ccccc4)[nH+]n3)n2)cc1
",3.3649,0.584740232041,2.864081637315808
"COC(=O)[C@@H]1[NH+]=c2cccc(C)c2=C1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1
",-1.98758,0.502686696053,4.602396230010088
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccccc1Oc1cccc(F)c1
",5.0925,0.602609498093,2.6403884512719724
"CNC(=O)c1ccc(CN(C)C(=O)CCC(=O)OC)cc1
",0.9578,0.803866772952,1.873685725695326
"CC[C@H]1CN(C(=O)c2cccc(-c3nnc(C)o3)c2)C[C@H](C)O1
",2.68452,0.867167582,3.1244011552483966
"Cc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
",4.07182,0.431024824007,2.0601436204321697
"CC[C@@H](C)N(CC)S(=O)(=O)c1cc(C)c(C)c(N)c1
",2.6947400000000004,0.841848935186,2.8783441651503128
"N#CN(CCN1CCCS1(=O)=O)c1ccccc1
",1.00958,0.61023514074,3.0170118060824125
"CSc1nnc(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)s1
",4.663,0.7078511285719999,2.444311201545263
"O=C(Cc1c(F)cccc1F)NC[C@@H](O)C1CCCC1
",2.1746,0.872650881171,2.6360812289481594
"CNC(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)sc2Cl)c1
",4.3202,0.817501762988,2.1131100171933017
"CCCCn1c(SCc2n[nH]c(=O)[nH]2)n[nH]c1=O
",0.0752,0.660749314856,2.9298624848154446
"Cc1cccc([C@H]2CCCN(Cc3ccncc3)C2)n1
",3.16462,0.843023274549,2.575784707249518
"O=C(NCc1ccc([C@@H](O)c2cccs2)s1)C1(c2ccccc2)CCOCC1
",4.2559,0.609228542969,3.0830008594844607
"CC[NH+]1CCC[C@@H]1CN(C)CC(=O)c1cc(C)[nH]c1C
",0.81324,0.768477696823,4.685620469758521
"CC(C)CC1(CNC(=O)NCc2ncn(C)n2)CC1
",1.4406,0.8255474264329999,3.047033558909133
"O=C(/C=C1\Nc2ccccc2C(=O)N1c1ccc(Cl)cc1)c1ccncc1
",4.5316,0.515622059403,2.389907618642756
"CC[NH+](CC)c1ccc(/C=C2\Oc3cc(OC(C)=O)cc(C)c3C2=O)cc1
",3.09272,0.495680945161,3.5259499618380223
"CCCCNC(=O)C[NH2+][C@@H](C)C(N)=O
",-1.6601,0.457583483485,3.8833262761541167
"CCN(CC#N)C(=O)N1CCCC1
",1.04768,0.605783334489,2.37631667308575
"O=C(Cn1cccn1)NCc1ccc(C[NH+]2CCCCCC2)cc1
",1.1584,0.8469823751819999,3.2686468884970603
"COc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)[NH+]2CCCC2)c1
",2.186,0.733350631312,3.7251656724334943
"O=C(NCCc1ccc(F)cc1)NC[C@@H]1CC[NH+](C2CC2)C1
",0.7346,0.725111517683,3.9773395999854095
"Cc1cscc1[C@H](Cl)c1ccc2c(c1)C(=O)NCC2
",3.67062,0.817870450358,3.324387911879773
"O=C([O-])CCC[NH+]1CCC[C@]2(CCC(=O)N(CCc3ccccc3)C2)C1
",0.0467,0.7697731726710001,4.888526297687167
"COc1ccc(C(=O)N(C)C)cc1NCc1ncc(-c2cccc(F)c2)o1
",3.8032,0.693959378671,2.2358245448339726
"CCc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
",3.6543,0.528131256785,2.0076261630603334
"CC(C)[C@H](OC(=O)[C@H](C)C1CCOCC1)c1ccc(F)c(F)c1
",4.2678,0.727341899476,3.317734037750508
"Cc1ccc(NC(=O)[C@@H]2CN(C)CCO2)c(O)c1
",0.96972,0.7788584252940001,2.742021266142043
"CCN(CC)C(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1
",4.5532,0.70059146857,3.2428606222190925
"CC(=O)Nc1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2)cc1
",3.402,0.702405102985,1.8958584125405835
"O=C(NCc1ccncc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-]
",-0.9827,0.7474252666850001,4.6514996439624605
"Cc1cccc(-c2c(C(=O)[O-])nnn2Cc2cc(F)cc(F)c2)c1
",1.94352,0.737928925104,2.6617189119119478
"COc1cc(C(=O)N2CCC[C@@H]2c2ccccc2)ccc1OC(C)C
",4.4597,0.772228362079,2.3175562572585147
"CC(=O)N1CCC(CCC(=O)N[C@H](C)c2nc(C(C)(C)C)cs2)CC1
",3.6565,0.843021330954,2.9265101894489423
"O=C(CCCNC(=O)c1ccccc1)NNC(=O)c1ccccc1
",1.6578,0.562059195917,1.6409324695418572
"COCCN1C[C@H]2CC[C@@H]1CN(Cc1[nH+]ccn1-c1ccc(OC)cc1)C2
",1.8426,0.750002021885,4.682918024567057
"C[C@@H]1CCCCN1C(=O)NCCNC(=O)c1ccccc1Cl
",2.6538,0.833738184824,2.3802425571383736
"COc1ccc(C)c2c1N(C(=O)CCOc1ccc([N+](=O)[O-])cc1)CCC2
",3.66012,0.557135899804,2.289494787748952
"CCc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4[C@H]23)cc1
",4.4194,0.554425244413,3.1028908770165513
"COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C\c3ccc(C)cc3)S2)cc1
",2.95392,0.5932139975490001,2.7974488848127907
"C[C@H](NC(=O)Nc1cccc(-c2nccs2)c1)c1ccc(Cl)cc1
",5.3462,0.639044193012,2.4464629652103795
"COc1ccc(OCCO[C@@H]2CCC[NH2+][C@H]2C)cc1
",1.2049,0.796655522396,3.7108904011083856
"C[C@H]1CCN(C(=O)Nc2ccccc2OC2CCCC2)C[C@H]1O
",3.2426,0.8847933861299999,2.9544223494388215
"Cc1oc(-c2cccs2)nc1CN1C(=O)[C@H]2C[C@H]2C1=O
",2.2164200000000003,0.8145497001809999,3.210319314072104
"CCC1(C(=O)N2CCC[C@H](C#N)C2)CCCC1
",2.71898,0.733513614173,3.1815158066060683
"CC(=O)c1cccc(OCC(=O)NC2[C@@H](C)CCC[C@H]2C)c1
",3.2089,0.836958896508,3.0540500538804563
"Cc1cc(S(=O)(=O)/N=C(\[O-])CCC(F)(F)F)cc([N+](=O)[O-])c1C
",2.00164,0.349432760739,3.1957483779282008
"CNC(=O)Cc1nc(CN2CCN(c3ccccc3OC)CC2)cs1
",1.7624,0.8570246736570001,2.167991620792028
"CN(C)C(=O)c1cc(NC(=O)C(=O)NCC2CCC2)ccc1Cl
",1.8966,0.828609997791,2.0599099962988947
"COc1cc(-c2nnc(CSc3nnc4ccccn34)o2)cc(OC)c1OC
",3.0974,0.428787446864,2.44938874124386
"CCCC1(CCC)C[NH+]([C@H]2C=C[C@@H](C(=O)[O-])C2)C1
",0.1661,0.70136626295,5.323261496106109
"COc1cc(Cl)cc(N(O)C(C)=O)c1OCc1ccccc1
",3.6697,0.655846079683,2.3082903180947016
"CC[C@@]1(C(=O)NC[C@@H](C)N2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C
",0.5011,0.740321023483,4.5152434841790505
"COc1ccccc1O[C@@H](C)C(=O)NNC(=O)c1cccc(C)c1
",2.23212,0.8274496104819999,2.228929675138998
"Cc1ccc(/C=C/Cc2nc(CNC(=O)c3ccccc3)no2)cc1
",3.5639199999999995,0.73060951579,2.2189016049859163
"Fc1ccc(CNc2c3c([nH+]c4ccccc24)CCCC3)cc1
",4.2839,0.736112816385,3.03985583632225
"COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1ccc(Br)cc1
",4.17537,0.686098749126,2.4823873141831427
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCC(C(=O)NCCc3cccs3)CC2)C1
",0.894,0.6824198655670001,3.7983368100312798
"C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(F)nc1
",2.5672,0.815487975668,2.4834470396973884
"COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1
",3.2598,0.560328261311,3.450018636649906
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)NNC(=O)CC2CCCCC2)C1
",2.7144,0.6160158496589999,3.087182921814236
"CO[C@]1(C)C[C@H](NC(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)C1(C)C
",3.43652,0.819444607143,3.5285662022606727
"Cc1cc(OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)ccc1[N+](=O)[O-]
",3.13734,0.624629804915,2.035814810837275
"CCn1nc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O
",2.4901,0.6789332195219999,2.0894832843076347
"CCN(C(=O)[C@H](C)c1cccc(F)c1)c1ccc(C#N)c(Cl)c1
",4.50738,0.791470736038,2.7876406460909955
"Cc1ccc(NC(=O)COc2ccc(C[NH3+])cc2)cc1
",1.75442,0.8763099190829999,2.105583001869171
"Cc1ccc(Cl)cc1NC(=O)Cn1cc(-c2ccccc2)[n+]2c1CCC2
",3.98932,0.672040281472,2.6241199510021223
"O=C([O-])Cc1csc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)n1
",-0.7057,0.752999494466,3.5203106170809715
"C[C@@H](NC(=O)CCCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)c1ccccc1
",3.2194,0.491092526953,2.854299082214064
"Fc1cccc(C[NH+]2CCCCC[C@H]2c2ccco2)c1
",3.1189,0.898209643002,4.133990596580853
"CC(C)c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)c(C(C)C)c1
",4.7224,0.528892664987,2.8277753942558395
"C[NH+](CCOCCS)Cc1cccc(F)c1
",0.7868,0.543056073951,4.125599238575382
"Cc1ccc(C(=O)N/N=C\c2ccc(N(C)C)cc2)cc1[N+](=O)[O-]
",2.73312,0.517076356725,2.0780090277662424
"CNC(=O)Cc1ccc(NC(=O)C(=O)N[C@H]2CCCc3ccccc32)cc1
",2.1074,0.7282817262350001,2.5344540077823563
"O=C(NCC1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1
",3.3891,0.896584532572,2.0774054894636613
"CC(=O)c1ccc(CNC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)nc1C
",3.47792,0.630877407456,2.1354395550940812
"Cc1cccc(NC(=O)C(=O)N[C@H]2CCN(CC(F)(F)F)C2)c1C
",1.99474,0.8297421130589999,2.7031197802348217
"COc1ccc([C@@H](CNC(=O)c2oc3ccc(C)cc3c2C)N2CCOCC2)cc1
",3.86154,0.649592306495,2.694120931922308
"C[NH+](CC(=O)[O-])Cc1nc(-c2ccsc2)no1
",-1.4373,0.746621775616,4.463669652759914
"C[C@H]([NH2+][C@H]1CCCc2c1cnn2C)C(=O)N1CCOCC1
",-0.3918,0.855842766809,4.156273050044009
"COc1ccc([C@H](C(=O)[O-])[NH+]2CCCCC2)cc1
",-0.445,0.816594146095,4.213572795553808
"COc1ccc(C[NH2+]Cc2ccc3ccccc3c2)cc1OC(F)F
",3.7134,0.6890907380149999,2.8243377746381815
"COc1ccc(OC)c(CNC(=O)C2CCN(c3ncc(-c4ccccc4)cn3)CC2)c1
",3.6936,0.59671462719,2.1561766307334054
"Cc1ccccc1Nc1nc(N)nc(CSc2nnc3n2CCCCC3)n1
",3.11602,0.639807514754,2.5299802948467853
"CCC(CC)[C@H](NC(=O)NCc1ncn(C)n1)c1cccs1
",2.8533,0.8174312345379999,3.329932383441103
"Cc1ccc(NCc2cc([O-])n3nc(-c4ccccc4)nc3n2)c(C)c1
",3.09384,0.607720304465,2.633697797155968
"O=C(C[C@@H](C(=O)[O-])c1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
",2.1484,0.6822895697910001,3.095573120645712
"C[C@@H]1CC([NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)C[C@H](C)C1
",1.3151,0.893339651567,4.356634672209001
"CCOc1ncccc1CNC(=O)Nc1ccnn1C(C)C
",2.5794,0.857066166764,2.3481382455242272
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)NCCN1C(=O)CCC1=O
",2.6224,0.7852159575640001,3.2060336069649527
"COc1ccc(CNC(=O)NNc2cccc(C#N)c2)cn1
",1.78818,0.735900336623,2.265802478065879
"COc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1Cc1ccccc1
",3.95848,0.6799400450390001,2.0039789088909696
"COc1cccc(C(=O)/N=C(/[N-]Cc2cccnc2)Nc2ccc(Cl)cc2C)c1
",5.23422,0.446396736016,2.9442272940884173
"Cn1nc2n(c1=O)CCN(CCN1CCCC1=O)C2
",-0.9802,0.739814413313,2.8060797127552863
"Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3N3C(=O)CSC3=O)CC2=O)cc1
",2.47072,0.8158210593899999,3.4138596187070345
"Cc1cc(C)c(N(C=O)C(=O)[C@H]2[C@H](C)[C@@H]3C=C[C@H]2C32CC2)c(C)c1
",3.94956,0.602480944654,5.4725855472113265
"CC(C)CC[C@H](C)NS(=O)(=O)c1cccc(C#N)c1
",2.66128,0.867252488776,2.5710307474755503
"CCc1ccc([C@@H](NC(=O)CC[C@@H](C)O)C(C)C)cc1
",3.2233,0.791218598671,2.744009327567383
"c1cc2c(cc1SCCN1C[C@@H]3CC[C@H](C1)O3)OCCCO2
",2.8032,0.79101589465,4.0344885101167325
"CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1CCOCC1
",3.5552,0.765735251566,2.3961723900227963
"C[NH+]1CCC[C@@H](c2nncn2-c2ccccc2Cl)C1
",1.3128,0.90854257454,4.272689282227267
"CCOc1cc2c(cc1OCC)[C@@H](C(=O)[O-])[C@H](c1ccc(F)cc1Cl)N(C)C2=O
",2.9369,0.7110576635950001,3.4871118779100865
"C[C@](O)(CNC(=O)c1cc2ccccc2oc1=O)c1ccsc1
",2.492,0.720108291457,2.9329805953724826
"O=C(NC[C@H]1CCS(=O)(=O)C1)c1cncc(Br)c1
",1.0086,0.908248925913,2.8412400353728127
"CCOC(=O)C1(c2nnc3n2CCC3)CCC1
",1.2091,0.7478069635819999,2.8400713895328646
"COc1ccc(Cl)cc1CCNC(=O)c1c[nH]c(C)cc1=O
",2.31782,0.8890777566700001,2.2978398767327857
"COc1ccc(C(=O)NC[C@@H](O)c2c(Cl)cccc2Cl)nn1
",2.2554,0.872670739217,2.7990531620279318
"COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O
",4.5077,0.508180167475,3.2213610864192974
"C[C@H](NC1CC[NH+](Cc2ccccn2)CC1)[C@H]1CN(C)CCO1
",-0.0624,0.821703756593,4.603336826007029
"Cn1c(-c2ccccc2F)nn(C[NH+](C)Cc2ccc(F)cc2)c1=S
",2.56869,0.705919362368,3.5850569444586387
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@H](Oc2ccccc2F)C1
",0.9529,0.8558639333849999,4.0552302599683125
"C[C@H](NC(=O)N1C[C@H](C)c2ccccc21)c1cccc(-n2ccnc2)c1
",4.2666,0.7386265750309999,3.159570919075501
"Cc1nc(-c2nnc(NC(=O)Cc3ccc(C(C)C)cc3)o2)cs1
",3.80612,0.7391476050110001,2.320969229329384
"O=C(N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)NC1(c2noc(C3CC3)n2)CCCC1
",3.938,0.704233808043,3.346508312983297
"C[C@@H](NC(=O)CCn1nnnc1CN1CCOCC1)c1ccccc1Cl
",1.4262,0.7920716737829999,2.735109791152251
"Cc1cc(N2CC[C@@H](N3CCOCC3)[C@H](O)C2)c2cc3c(cc2[nH+]1)OCO3
",0.96282,0.859403629772,4.146215177233699
"CN1C(=O)/C(=N/c2cccc(Cl)c2)c2ccccc21
",3.4372,0.7649612048819999,2.14711304608862
"Cc1ccc(C(=O)OC2C[C@@H](C)C[C@H](C)C2)c(F)c1
",4.11562,0.72271377483,2.9181180181067727
"CC(C)C[NH2+][C@H]1CC[NH2+][C@@H](C)C1
",-0.6799,0.590143547525,6.246141620390308
"CC[C@H](C)NC(=O)CN1CCN(C(=O)C/C=C/c2ccc(F)cc2)CC1
",2.2879,0.812183136609,2.645246785883545
"O=C(Nc1cccnc1)c1ccc2c(n1)NCCS2
",2.2465,0.879399418663,2.612138229238802
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NC1(c2ccccc2)CCCC1
",4.1081,0.840118102756,2.8660986497700573
"C=CCn1/c(=N\C(=O)c2ccc(SC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21
",3.7778,0.445838963414,2.632537421521226
"Cc1csc(Sc2ccc(C(=O)N[C@@H]3CCOc4ccccc43)cc2[N+](=O)[O-])n1
",4.76452,0.445229248449,2.9421235068057374
"O=C(C1[C@H]2C[NH2+]C[C@@H]12)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
",-0.4683,0.8349649540940001,5.60974286600119
"C[C@@H](CNC(=O)NNC(=O)Cc1ccc(Cl)cc1)c1ccsc1
",3.0781,0.715616186394,2.7018520746624226
"Nc1c(-c2nc(-c3cccs3)no2)nnn1-c1ccc(Cl)cc1
",3.2814,0.601992874455,2.4328545835364057
"CSCC[C@@H]([NH3+])C(=O)Nc1ccc2oc(=O)[nH]c2c1
",0.4232,0.755029941024,3.544703248115864
"Cc1cc(O[C@@H](C)C(=O)O[C@@H]2CCSC2)ccc1Cl
",3.46442,0.780601218418,3.1767256880855586
"N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)/N=C1/c2ccccc2CN1c1cccc([N+](=O)[O-])c1
",4.224080000000002,0.241540485242,2.925279836536045
"CC(=O)N[C@@H](c1ccccn1)C1CCC(CNC(=O)c2nc[nH]n2)CC1
",1.6133,0.7341065939820001,3.4432814834599434
"Cc1sc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c(=O)c2c1C
",2.74904,0.505082820464,2.37799839179022
"CCc1sc(-c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)o2)cc1C
",5.41932,0.358250339009,2.6622874489937534
"COc1ccc(C[C@H](C)[NH2+]Cc2nncn2C(C)C)cc1
",1.5622,0.849071612022,3.5953461698391416
"Cc1ccccc1NC(=O)CC[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
",0.70672,0.849824539938,3.9745807181024317
"CCc1nc([C@H](C)NC(=O)C(C)(C)c2cccc(C#N)c2)cs1
",3.732180000000001,0.8836311824840001,3.0606054812558288
"CCCCN1C(=O)[C@@H](C(=O)Nc2nc3ccccc3[nH]2)[C@H](O)c2ccccc21
",2.9979,0.588411575113,3.2147633204283483
"CCOCCN(C)C(=O)c1nc(-c2ccccc2)oc1C1CC1
",3.3275,0.7223600863899999,2.437517287766733
"O=C(Nc1ccc(F)cc1Br)c1ccc(Cl)cc1
",4.4939,0.826518389084,1.5573083490688369
"CC(=O)C1=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1Cl
",-0.4288,0.830280403293,4.085117171261265
"COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccncc2)cc1
",3.0928,0.6484353126169999,2.1733750742640563
"C[C@@H](CCCO)Nc1ccc(S(N)(=O)=O)cc1
",0.9069,0.717399762858,2.4488375457365037
"COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1
",1.8156,0.582314619268,3.8168845935350753
"COc1ccc(CCCC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1F
",3.5816,0.757786238558,3.1093964753129466
"Cc1cc(CCNC(=O)Cc2noc3ccccc23)on1
",2.02562,0.77908931407,2.348381577557012
"CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(C)cc2Cl)c2ccccc2O1
",2.60052,0.861454725609,2.6506221283492994
"Cc1cnc(N(C)CC2CCCC2)c([N+](=O)[O-])c1
",2.92462,0.602431411055,2.4216821952226852
"Cc1cccc(C(=O)N[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C(C)C)c1
",3.75162,0.788023148079,2.4266397873123786
"CC(C)c1nn(C)c(Cl)c1C(=O)N[C@H]1CCCc2ccc(F)cc21
",4.1434,0.869900012209,2.9694344763079776
"C[C@H](CNC(=O)NCCO)N(C)c1ccccc1
",0.8028,0.711944370712,2.57664557383435
"CCc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccccc3C)n2)cc1
",4.41742,0.645806766074,2.474985676114024
"O=C(NC1COC1)c1ccc(NC(=O)C2CC2)s1
",1.2252,0.871224461038,2.415606502914992
"C[C@H](C[NH+]1CCCCC1)NC(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",1.2381,0.721921788301,4.759531230172925
"Cc1ccc(-c2ncco2)cc1NC(=O)N[C@@H]1CCC[C@@]1(C)CO
",3.32262,0.7883643631910001,3.486187120479687
"CC1(C)CCN(c2nc(C[NH3+])cc3ccccc23)C1
",2.213,0.897477378486,2.9995771486527225
"COc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)c1
",2.5308,0.334165859347,3.5858810489622552
"Cc1ccc(N2C[C@@H](C(=O)NCCc3ccc[nH]3)CC2=O)c(F)c1
",2.17402,0.885709145533,2.8204639292080187
"CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(F)c1
",4.2216,0.573192316782,3.2689721540435617
"O=C(C1CC[NH+](C[C@@H](O)COCc2cccs2)CC1)N1CCCCCC1
",1.3231,0.757469839724,3.86689146726561
"CCS(=O)(=O)CCNC(=O)N1CCCC[C@@H]1C
",1.0051,0.8333834737639999,2.7305255056027264
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)N[C@@H](C)[C@@H]3CCCO3)cc2)n1
",1.40232,0.7348565811579999,3.3512375455284613
"Cc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccn1
",2.21512,0.728821603645,2.1377362764703367
"COc1ccc2cc(CNc3ccc(C(N)=O)c(Cl)c3)c(Cl)nc2c1
",4.2612,0.626095696271,2.1971995878249952
"CCc1cc(N2CCC([NH2+][C@@H]3CCNC3)CC2)nc(N2CCCC2)n1
",0.5333,0.831414511643,3.922645367387061
"CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](CO)C(C)C
",-1.1991,0.499765611074,4.254089717746103
"Cc1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1
",2.73892,0.653600628601,2.62701583668874
"COc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C)C(=O)CC(C)C)C=2
",-1.1632,0.7862285618100001,4.060038735798424
"[NH3+]CCc1cc(F)ccc1F
",0.7492,0.6685116250909999,2.9289680286049222
"C=CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H]4COc5ccccc5O4)ccc32)cc1
",4.2149800000000015,0.303212728709,3.457365976944965
"O=C(N[C@H](Cc1ccccc1)C(=O)NC1CC1)[C@@H]1COc2ccccc21
",2.1687,0.841749611583,2.810385688306269
"CC(C)=C[C@@]1(O)CCCC[C@@H]1c1ccccc1
",4.0415,0.732580002244,3.2971652422216264
"CC(C)[NH+](CC(=O)Nc1ccccc1C(N)=O)C[C@@H]1CCCCO1
",0.5864,0.694885345646,3.7907802588601833
"CN(CC(=O)NCc1ccco1)C(=O)CN1CCO[C@@H](c2ccccc2)C1
",1.4277,0.805111302164,2.728663352284008
"[NH3+][C@@H](CNC(=O)NC1CCCC1)c1ccccc1
",1.2114,0.7452471815459999,2.9815223430651194
"C[C@H](CN[C@H](C)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1
",3.3912,0.81945128979,2.6601538419934663
"Cc1ccc([C@@H](C)Nc2nc3ccc([N+](=O)[O-])cc3o2)o1
",3.81052,0.561074812385,2.9827383471533544
"CN(C)c1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c[nH+]1
",1.5017,0.8976847914920001,4.735406674309207
"COc1ccccc1[C@H]1CCC[NH+]1CC(=O)N1CCCCCC1
",1.8176,0.925313171582,3.8712968719312553
"CCOc1ccc(-n2c(CN[C@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1
",4.4064,0.424356343949,2.7628617857199966
"Cc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1Cc1ccccc1
",3.48282,0.628749706388,2.572799504470911
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+]C1CCN([C@H](C)c2ccncc2)CC1
",3.19152,0.8663487884209999,4.259157237603708
"OC1CCC([NH2+][C@H]2CSCc3ccccc32)CC1
",1.8414,0.860751665426,4.134028511425061
"COc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)cc1OC
",5.318,0.358184879272,2.233770454920659
"CCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)c(F)c3)ccc21
",3.4170199999999995,0.8031112153919999,2.216471192607252
"C[C@H]1C[C@@H](C)C[NH+](CCCNC(=O)NCc2ncn(C)n2)C1
",-0.4348,0.6477061069969999,4.855038432027955
"C#CCN(CC(=O)[O-])C(=O)N1CCC(OCC)CC1
",-0.7076,0.64424155461,3.215722316305583
"CC(C)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1
",2.9122,0.814091826486,3.1831018520381655
"CC(C)N1C(=O)C[C@@H]([NH+]2CC[C@H](C(=O)[O-])[C@@H]2C)C1=O
",-2.4345,0.610288997012,5.450379718759006
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2csc(COC)n2)C1
",0.6763,0.819479504947,4.191202124359525
"C[C@@H](/C([O-])=C(\C#N)C(=O)Nc1ccccc1)c1ccc2c(c1)OCCO2
",2.33798,0.519896078725,3.1041371341875936
"C[NH+](CC(=O)NCCc1cnn(-c2ccccc2)c1)C1CCC1
",0.5982,0.801128149224,3.522949137599486
"CSc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1
",3.7321,0.403258026102,2.2988781727650824
"N#Cc1ccccc1S(=O)(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.21348,0.6292334010939999,2.2721460072047144
"CC(C)(C)[NH+](CC(N)=O)Cc1ccc(N2CCCC2)nc1
",0.3505,0.8411799669460001,3.7449525268952946
"CC(C)(C)c1ccc(CNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1
",3.1928,0.8529001445890001,2.9190736152939927
"O=C(CN1CCc2cc(Br)cc(F)c21)N[C@@H]1CCS(=O)(=O)C1
",1.254,0.852636064772,3.049797928736633
"CCS(=O)(=O)CCNC(=O)NC[C@H]1CCC[C@H](C)C1
",1.5466,0.7862396863009999,3.0877893198819204
"C[C@@H](Sc1nnnn1C1CC1)C(=O)OCc1nccn1C
",0.9655,0.588382742225,3.069781371925192
"COc1ccc(-n2nc(OC)ccc2=O)c(Br)c1
",2.0122,0.8743474229289999,2.234817272145761
"Cc1ccccc1CC(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1
",2.29462,0.798745491322,1.8803540933194984
"CC1(C)Cc2cccc(OCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2O1
",3.9792,0.607287833225,2.287875643309814
"CC(C)OCC(=O)N1CCC[C@H](c2nnc(C[NH+]3CCCCC3)n2C)C1
",0.5149,0.8150447146600001,4.1309304813809415
"C[C@H](C(=O)NC(=O)NC1CC1)N1CCn2c(nn(C)c2=O)C1
",-1.2259,0.768239927007,3.2004256588753446
"O=[N+]([O-])C[C@@H](O)c1ccc([C@H](O)C[N+](=O)[O-])cc1
",0.3068,0.569400527821,3.5533102402191385
"COC(=O)C[NH+]1CCC[C@@H]1C[C@H](O)c1ccccc1
",0.3304,0.770837567899,4.420142264850414
"Cc1c(Cl)cccc1Nc1c(-c2cccc(O)c2)nc2cnccn12
",4.80732,0.5319902355439999,2.419666620792027
"Cc1ccc(Cl)cc1N1CC[NH+](Cc2nnnn2C(C)(C)C)CC1
",1.29502,0.917363710756,3.6202158120267582
"CC(C)=CC[NH+]1CCC[C@@H]1c1ccc[nH]1
",1.7007,0.706206189489,5.167483836430069
"Cn1c(=O)c2[nH]c(NCCCCl)nc2n(C)c1=O
",0.0011,0.622980650146,2.7366998843906583
"Cc1c(CN2CC[NH2+]C[C@@H]2C#N)cccc1[N+](=O)[O-]
",0.1744,0.636402428653,4.033464641439522
"CCN1CCO[C@H](Cn2cc(C[NH2+]C)c3cccnc32)C1
",0.4502,0.887418215085,3.747810751881163
"Cc1cc(C)n(CCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1
",2.14656,0.678909842318,2.112284126417526
"CCN(CC)C(=O)c1cc(NC[C@@]2(C)CCCO2)ccn1
",2.5446,0.8732566795319999,3.187398581833928
"CC(C)c1cc(C(=O)N(Cc2ccccc2C(F)(F)F)C2CC2)nn1C
",4.3671,0.755953360231,2.606942016936188
"C[C@]12CC[C@H]3O[C@H](Cc4ccccc4)OC[C@@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1cccs1
",4.9321,0.585170537728,4.3288463491371365
"Cn1cnnc1[C@H]1CCCN(c2ccc3cc(C#N)ccc3n2)C1
",2.61898,0.72395064968,2.991471259524761
"CC[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1C(N)=O)C(C)C
",2.6329,0.791336652086,2.7711683539187444
"CC[C@H](C)NC(=O)Cc1csc(NC(=O)[C@H]2CCC(=O)N2)n1
",0.8174,0.7325184834540001,3.1102186127758973
"CCN(Cc1ccc(Cl)c(Cl)c1)CC(C)(C)C[NH3+]
",3.0834,0.846812881436,2.8725173490688376
"Cc1n[nH]c(C)c1N1CCN(CC(=O)NC[C@H]2CCCO2)CC1
",0.44374,0.840664584949,2.9131330536834033
"Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@@H]4CCCC[C@H]43)c12
",5.13212,0.581685540087,3.0944438016825164
"CCOc1ccc([C@@H](N)C(C)(C)[NH+]2CCCCCC2)cc1
",2.3226,0.874998630755,3.805512010777865
"Cc1cc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(C)c1Cl
",4.64794,0.714965341556,2.472873720232892
"CCOc1ccc(CCN2CNc3c(C(=O)OC)cnn3C2)cc1
",1.9536,0.821282500272,2.7397752789064054
"CC[C@@H](NC(=O)[C@@H]1CCC[NH+](C)C1)c1nc(-c2ccccc2)c[nH]1
",1.5687,0.787587018606,4.414671052852147
"C[C@H](CNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1cccs1
",4.1269,0.67251350957,2.5677600763267705
"CN(C[C@@H]1CCOC1)C(=O)Nc1cnn(C[C@H]2CCCO2)c1
",1.5623,0.90431887262,3.3011496617985965
"CC(C)n1cnnc1[S@](=O)[C@H](C)C(=O)N[C@@H](C)c1ccccc1
",2.2325,0.880886391491,3.6537920686587047
"C[C@H](NC(=O)CCN1CCCC1=O)c1ccc2c(c1)CCC(=O)N2
",1.761,0.8702659385860001,2.7730489970813217
"Cc1ccc([C@H](C(=O)N2CCC(O)CC2)N(C)C)cc1
",1.58102,0.919538676956,2.5323164886884197
"Cc1cc(F)cc([C@@H]([NH3+])[C@@H]2C[C@@H]2C)c1
",2.07312,0.7494265648749999,4.0669528397969685
"COc1ccccc1Cn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
",4.0564,0.422802249564,2.321578632028043
"CCCN(C(=O)/C=C/c1ccc(-c2ccccc2Cl)s1)[C@@H]1CCS(=O)(=O)C1
",4.5074,0.6141269671630001,3.0600000853889595
"COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(NC(C)=O)cc1
",3.0805,0.722483330629,1.9377361206502783
"COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1c(F)cccc1F
",3.6188,0.57225468206,3.056591389371836
"CC1(C)CCCC[C@]12C[C@@]2(C[NH3+])CO
",1.1973,0.6963190972669999,5.1943462846039035
"CCCc1nc(C(=O)N2C[C@H](C)Cc3ccccc32)n[nH]1
",2.5962,0.939486690247,3.05462515288999
"Cc1ccc([C@H](C)N(C)C(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)cc1
",4.06112,0.792624090276,2.9606371690164703
"CCOC(=O)[C@H]1[NH2+][C@@H](C(=O)OCC)C(=O)C1=O
",-2.435,0.354115045791,4.275766780683166
"Cc1cc(=O)c(C(=O)N[C@@H]2CCCN(c3nc4ccccc4s3)C2)c[nH]1
",2.69182,0.741859249342,2.9557694834599424
"COc1ccccc1NC(=O)c1ccc(C(N)=O)cc1
",2.0464,0.8957675179629999,1.4520081030837453
"Cn1ncc2c1CCC[C@H]2CCO
",1.2224,0.75176675227,3.1332268126121754
"COCCOc1ncccc1NC(=O)N[C@H]1C[C@H]1C
",1.6367,0.773385260596,2.9446066750231488
"[NH3+][C@H](CCC(=O)[O-])c1[nH+]ccc2[nH]ccc12
",-1.2049,0.712765633418,5.371946930883075
"Cc1cc(C)n2nc(C(=O)NC[C@@H](C)Oc3ccccc3Cl)nc2n1
",2.5918400000000004,0.7548531142739999,2.8485839774256725
"CS(=O)(=O)N[C@H]1CCCN(C(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)C1
",-1.0807,0.640167835642,4.802075045249742
"CCC(CC)c1cc(CNc2ccc([N+](=O)[O-])cc2C#N)on1
",3.970180000000001,0.5908514360989999,2.7474409748969113
"O=C(Nc1ccnc2ccnn12)c1ccc(-c2ccccc2F)s1
",3.8492,0.597637339632,2.417407749044964
"C/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N1CCN(Cc2cccc(Cl)c2)CC1
",-0.9617,0.488823688264,4.464164765229347
"Cc1ccc(CC(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cn1
",1.37582,0.8909514264799999,1.9943357264698989
"COc1c(C)cnc(CSc2[nH+]c(C)c(C)n2CC(C)C)c1C
",3.88778,0.728150981396,3.5141358027505083
"CC[NH+]1CCC(CCNC(=O)N[C@H](C)[C@@H](O)c2ccc(Cl)cc2)CC1
",1.766,0.596649766089,4.102598248206067
"O=C([O-])C=CC(=O)NNC(=O)CSc1ccc2ccccc2n1
",-0.2196,0.46016813672,2.704011015577384
"CCCNc1cc(C)ccc1C(=O)N(C)C[C@@H](C)CC
",3.93502,0.790337291064,2.5846419432338728
"CCOC(=O)[C@@](C)(NC(=O)Cc1ccc[nH]1)C(C)C
",1.6512,0.775497965317,3.259070566480076
"CSCCC[NH2+][C@@H](c1ccc(C)cc1)C1CC1
",2.76262,0.7321238310959999,3.787613883529145
"CC[NH+](CC)C[C@H]1CCN(Cc2csc(-c3ccc(C)cc3)n2)C1
",2.86512,0.827248996312,3.5562181491568694
"Cc1cc(NC(=O)N[C@@H](C)c2oc3ccccc3c2C)n(C)n1
",3.66584,0.754047441858,2.8425320265855003
"COCc1c(C(=O)NC[C@@H](C2CC2)[NH+](C)C)sc2cccc(F)c12
",1.8397,0.804723431908,3.7753372735107744
"CC[C@@H](C#N)NC(=O)c1cccc(OC)c1
",1.72718,0.8430796855439999,2.413194203610349
"Cn1c(Cl)cnc1CN1CCc2cc(S(N)(=O)=O)ccc21
",1.2836,0.931592355105,2.5671022411218254
"CCC[C@@]1(C)CC(=O)NC(=O)[C@@H]1C(C)C
",2.1115,0.729518654252,3.8212394714926803
"CCOC(=O)C1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCN(C(=O)c2ccnn2C)CC1
",2.928,0.636728888967,3.2872981184716767
"C[C@@H]1CN(CC(=O)Nc2sccc2C#N)c2ccccc2NC1=O
",2.65308,0.896111162079,2.9918833862215948
"CC1(C)S[C@@H](c2cccc3c2sc2ccccc23)[NH2+][C@@H]1C(=O)[O-]
",2.2604,0.778119629263,4.2979223386803485
"C[C@@H](CC(F)(F)F)[NH2+]C1CCN(S(=O)(=O)N2CCOCC2)CC1
",-0.0679,0.769076480849,3.964495591145941
"Cn1ccs/c1=N\C(=O)C1(c2ccc(F)cc2F)CCOCC1
",2.5405,0.8430532613480001,2.979114920902827
"COCC[C@H](NC(C)=O)C(=O)N1CCCC[C@@H]1Cn1cc(C)cn1
",1.11382,0.8197886866859999,3.200477388596118
"CN1CC[C@H](Nc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])C1=O
",1.2019,0.50215700108,3.1035803940525226
"COC(=O)c1c(C2CC2)csc1NC(=O)[C@@H](C)c1cccs1
",4.2158,0.799443666485,2.974027689140163
"O=C(CCCOc1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",3.8651,0.35367981217600003,2.0538636985088186
"O=S(=O)(NCc1cn2ccsc2n1)c1ccc2ccccc2c1
",3.0275,0.6126058273480001,2.294116121997943
"C[C@](O)(Cc1ccccc1)[C@H]1CCOC2(CCOCC2)C1
",2.9559,0.921172463437,3.894729714910405
"CC[C@H](COC)NC(=O)COc1ccc(Cl)cc1
",2.26,0.829293099354,2.2738163430651195
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+][C@@H](C)c1cnn(C)c1
",2.2593,0.875589699254,4.719481893534095
"Cc1noc(C2CCN(C(=O)N[C@H](C)CC[NH+](C)C)CC2)n1
",0.19012,0.8344664853589999,3.7936723297454575
"O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1N1CCCCC1
",3.4179,0.613052656891,1.9732943424515577
"C[C@@H](C#N)Sc1ccc(C(=O)N2CCCC2)cn1
",2.32178,0.784573338714,2.8065293566397798
"O=C([C@@H]1CC(Cc2ccccc2)=NO1)N1CCC(Oc2ccccc2F)CC1
",3.5831,0.7746412832199999,2.854096919521984
"CCC[C@H](C)N(C)c1cc(C)c(F)cc1[C@H](C)[NH3+]
",3.06182,0.848672630855,3.8866281616594014
"CC1CCC(CCn2c(N)nc3c[nH+]ccc32)CC1
",2.649,0.9175894056,3.5329479645035384
"C=CCN(C)S(=O)(=O)c1ccc(NCc2ccccc2F)cc1
",3.2443,0.778294887764,2.093861407589218
"C[C@H]1OC(c2ccccc2)O[C@@H]1C
",2.509,0.656616480862,2.955568555920042
"Cc1nc2ccccc2n1CCNC(=O)[C@@H]1C=C[C@H]([NH3+])C1
",0.64752,0.824023922588,3.7661138192747785
"Cc1ncccc1NC(=O)N1CC[C@H](Cc2ccccc2)C1
",3.48652,0.920979899406,2.4507872454138084
"C[C@H]1CCCN(C(=O)C2CCN(C(=O)NCCCC3CCCC3)CC2)C1
",3.6369,0.7385742451459999,2.6669922526907115
"COc1ccc2c(c1)[C@]1(Nc3ccccc3C(=O)N1CCc1ccccc1)C(=O)N2
",3.6107,0.6853296611570001,3.300206434523858
"O=C(Cn1nnc2ccccc21)NC1(c2ccc(Br)cc2)CCCC1
",3.7795,0.704937510141,2.361541647135548
"CNC(=O)C1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1
",0.2185,0.85020936015,3.771501761197003
"Cc1cccc(CNC(=O)C2CCN([C@@H]3[NH+]=c4ccc(Br)cc4=[NH+]3)CC2)c1
",-1.5164799999999998,0.586352752033,3.868572819739629
"COc1ccc(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1F
",1.4124,0.8278416507359999,2.686987197336885
"C[C@@H](CC#N)N(C)C(=O)c1occc1Br
",2.41628,0.847835732097,3.3820504204925066
"CCn1cc(S(=O)(=O)NCc2[nH+]cc(C)c(OC)c2C)cn1
",0.82104,0.8652902810549999,3.495392587955988
"C[C@@H](N[C@H](c1ccc(F)cc1)c1cccs1)C(=O)Nc1cc(F)ccc1F
",4.8716,0.603076250791,2.8477173347697
"C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)NC(=O)CC[C@H]12
",3.3869,0.730669192536,4.083599033896617
"CCOCc1ccccc1NC(=O)C(=O)NC[C@@H]1CCC[C@@H](O)C1
",1.8289,0.697413643515,2.9659260345068366
"CC[NH+](CC)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]
",1.7153,0.788367482718,4.758071147185284
"CS(=O)(=O)CCN1CCC([NH2+]Cc2cc(Cl)c3c(c2)OCCO3)CC1
",0.6836,0.7880307965860001,3.4035036738797846
"C[C@@H](O)CN(C)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",2.1297,0.83598828316,3.4980332392093887
"Cc1cc(C)cc(NC(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3CC(C)C)c1
",3.04934,0.7634487281610001,5.199820891572421
"COc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
",3.1742,0.7147038153249999,1.8978712609784816
"CCCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1
",3.5260199999999995,0.450851520333,2.0333019868293096
"CC[NH2+][C@H](Cc1ccc(CC)cc1)c1cncc(Br)c1
",3.2736,0.848770682186,3.47727554647274
"Cc1ccc([N+](=O)[O-])c(OCc2ncccc2C)c1
",3.18564,0.614558927971,2.0732544587639943
"CC[NH2+][C@@H](c1ccc(C)cc1)c1cscc1Br
",3.4917199999999995,0.870151759711,3.9621071527599145
"Cc1ccn(-c2ccc(N(C)Cc3ccc(F)cc3Cl)nn2)n1
",3.39962,0.720216568106,2.5510983528554902
"C[C@H]1CN(C(=O)C(=O)N[C@H]2CCCC2(C)C)c2ccccc21
",2.8316,0.8052244075120001,3.5054854475804387
"C[C@@H](NC(=O)CN(C)c1ccc(N(C)C)cc1)C(=O)N1CCCCC1
",1.706,0.858628064382,2.626132902413728
"COc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(C)=O
",2.4716,0.76433836061,1.864857875162468
"CC(C)c1ccc(Sc2ccc(NC(=O)NCCC(N)=O)cc2)cc1
",3.9581,0.677077186592,2.04425497244038
"CC(C)[C@H](CN(C)C)[NH2+][C@@H]1CC[C@H]([NH3+])C1
",-0.701,0.653386005893,5.7060373375657125
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(F)cc1C=O
",0.894,0.813964413362,4.8686679058760545
"COc1ccc(CN2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)cc1
",3.47194,0.743091329066,1.994620731068791
"CC(C)[C@H](C)NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",3.8664,0.464831413673,2.748640536200885
"O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccsc2)CC1
",3.4052,0.487986605491,2.218040474523784
"CC(=O)Nc1ccccc1NC(=O)/C=C(\C)NNC(=O)c1ccco1
",2.0149,0.476152941609,2.3331114559568618
"CCNS(=O)(=O)[C@@H]1CC[NH+]([C@@H](C)c2ccc(Cl)cc2)C1
",0.9975,0.863014805756,4.5192810980693165
"COc1ccc(Nc2nc(C(=O)Nc3ccc(Cl)cc3)cs2)c(OC)c1
",4.8096,0.604791139204,1.9644916516258208
"COc1ccc(C[NH+]2CCC(CNC(=O)C[C@H]3Oc4ccccc4NC3=O)CC2)cc1
",1.3961,0.6343154248489999,3.755574466829449
"Cc1cccc(C(=O)NCC(C)(C)N2CCS(=O)CC2)c1
",1.56772,0.9266880294,2.598931684092646
"C[C@@H](Nc1ncnc2nc(N)ccc12)c1c(F)cccc1Cl
",3.5726,0.7530580561519999,2.9636681154510285
"N#Cc1cc(NC(=O)C2CCN(c3nc4ccsc4c(=O)n3Cc3ccccc3)CC2)ccc1F
",4.37218,0.432333990053,2.516277200641575
"Cc1occc1CN(C)Cc1cnc(N2CC[NH+](C)CC2)nc1
",0.34472,0.88171712615,3.606932779966842
"COc1ccc(CCNC(=O)C2(c3cccc(F)c3)CCCC2)cc1
",4.005,0.831655167706,2.0532416207920274
"Cc1ccc2c(c1)C[NH+](CCC(=O)NCc1csc(-c3ccccc3)n1)C[C@@H](C)O2
",2.9908200000000003,0.6356614715300001,3.902342719644461
"CC[C@@H](Sc1cccc(N)c1)C(=O)[O-]
",0.8894,0.600777309822,3.2368277861661525
"COCCC(=O)NC(C)(C)c1ccccc1OC
",2.083,0.845329645188,2.1160813600578496
"O=C(C1CCCC1)N1CC[C@]2(C1)C(=O)Nc1ccccc12
",2.299,0.861405064147,3.2249284507954776
"C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2ccc(Cl)cc2F)CC1
",2.6379,0.805337742966,2.533531085145928
"CC1(C)[C@@H](NC(=O)CCc2ccco2)[C@H]2CCO[C@@H]21
",2.1419,0.908403400932,3.6854499571581063
"COCCCC(=O)N[C@@H](C)c1ccc(C)c(F)c1
",2.73792,0.7875320818449999,2.2767269741483234
"CCc1cc[n+](/C(C(=O)c2ccc3c(c2)CCC3)=C(/[S-])NC)cc1
",2.8005,0.3913456238800001,3.213594116207213
"CC1=C([C@@H](NS(=O)(=O)c2ccc(Cl)s2)C(=O)[O-])[C@@H](C)N=N1
",0.9266,0.865109884912,4.2848634346593935
"CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)N(C)C1=S
",4.2469,0.28252006530900003,2.516418383059687
"COCc1cc(C(=O)Nc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)no1
",2.6825,0.850944281116,3.0631815801981634
"CC[NH2+][C@@H]([C@@H]1CCc2cccnc21)[C@@H]1COCCO1
",0.4787,0.876892868915,4.547035854594004
"O=C1[C@H](NS(=O)(=O)CC2CCC2)CCN1c1cccc(Cl)c1
",2.1648,0.894292830733,2.8355116740077566
"CCOC(=O)COc1cccc(NC(C)C)c1
",2.4488,0.7716431726620001,1.8236600351957115
"C[C@H]1C[C@@H](Nc2cccc(Cn3cccn3)c2)CS1
",3.2373,0.912543997733,3.384300900608885
"COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccccc2Cl)cc1
",3.5993800000000005,0.814020537211,2.250186647973834
"Cn1cc(-c2nc(C(=O)NCC3(c4cccc(F)c4)CCCCC3)cs2)cn1
",4.3146,0.667615042111,2.5897408779959967
"COc1cc(OC)cc(-n2nnc(-c3nc(-c4cccnc4)no3)c2N)c1
",1.9787,0.567365443744,2.535425370122047
"COc1ccccc1C(=O)OCC(=O)NCC(F)(F)F
",1.5305,0.8434604672239999,1.8679798979555395
"O=C(NC1CCCCC1)c1cccnc1Nc1cccc(Br)c1
",4.6502,0.782916646863,1.994061701791285
"CN(C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-])C1CC1
",-1.4804,0.7470649512209999,4.885929529236775
"CC1CCN(C(=O)COc2cccc(-n3cnnn3)c2)CC1
",1.2996,0.860451840272,2.1903471552636797
"CNc1cncc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1
",0.7672,0.878619698749,3.417516691351528
"CC1(C)[C@@H](C(=O)[O-])[C@H]1C(=O)Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1
",-0.3455,0.657285841117,4.340903083757555
"CC(=O)NC[C@H]1CCCN(C(=O)C(=O)Nc2ccc(F)cc2F)C1
",1.278,0.8238800945010001,2.643363846937349
"Cc1cc[nH+]c(NC[C@H](O)COc2ccccc2)c1
",1.6609200000000002,0.836131286208,3.5139573291291915
"CC(C)N1C[C@@H](C(=O)OCc2nccn2Cc2ccccc2)CC1=O
",2.2315,0.757902387868,2.7731824761100854
"CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CC1CCC(OC)CC1
",3.7378,0.7301153023260001,2.3293378054719778
"CC[C@H](CNC(=O)[C@@H]1CCC(=O)N1)[NH+]1CCc2ccccc2C1
",-0.199,0.727652109699,4.4725619987286365
"O=C(NC[C@H](O)CN1CCOCC1)c1nc(C2CC2)n2ccccc12
",0.6346,0.818482690156,2.9517369994036944
"CCc1cnc(CN2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)o1
",3.8057,0.671337163634,2.9703967304235057
"Cc1cc(N2CCC[C@H](c3[nH+]ccn3Cc3cccnc3)C2)cc(C)[nH+]1
",2.5604400000000003,0.725231777101,4.447699362002453
"C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1cccc(F)c1
",2.7847,0.753935775008,3.3078512117878507
"N#CCC(=O)NNC(=O)Nc1cccc([N+](=O)[O-])c1
",0.66118,0.552691697775,2.2689010145304334
"N#CCCCOc1cccc(NC(=O)c2ccc(N3CCCCC3)cc2)c1
",4.61178,0.697312940608,1.96645585472994
"CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4ccccc4)C3)ccc21
",2.7002,0.701702678944,2.7861954541101195
"CC1(COC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)COC1
",1.2147,0.7357661590729999,2.9666073977793275
"O=C1CN(C(=O)CN(CCO)c2ccccc2)c2ccccc2N1
",1.4706,0.881729828107,2.276888322384666
"COC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C
",4.1627,0.361999261631,2.581227801988149
"CC[C@@H](C(=O)NNC(=O)CC(C)C)c1ccccc1
",2.3737,0.800901212754,2.420528641662811
"CC[C@@H](O)[C@@H]1CCCC[NH+]1Cc1c(C)n(C)n(-c2ccccc2)c1=O
",1.19272,0.866678961453,4.434842872520855
"CCOc1cccc([C@@H](O)[C@@H]2CC[C@H](CC)C2)c1
",3.945,0.8256879895829999,2.9947971334414927
"CCOc1ccc(NCC(=O)N/N=C(/C)c2ccco2)cc1
",2.6306,0.606696217583,2.1220442363076355
"CC[C@H](CSC)N(C)Cc1nnc(C)n1CC
",2.17982,0.7509909379709999,3.4014378801846634
"C[C@@]1(C(=O)N2CCN(c3cccc[nH+]3)CC2)Oc2ccccc2NC1=O
",0.9391,0.827575058222,3.759250714229173
"CCOC(=O)N1CCC(OCCC[NH3+])CC1
",0.2559,0.706553135804,2.8838346291944847
"Cc1nc2cc(N)ccc2n1[C@H](C)CCCO
",2.26042,0.797791307204,2.8765100782918296
"COCCCN1C(=O)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C1=O
",2.4796,0.339220658172,2.079490976615324
"C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)CNC(=O)c1ccc(C#N)cc1
",2.86698,0.86741202408,3.1114574157413597
"CC1(C)C[C@H]([NH2+]CCc2n[nH]c(-c3ccco3)n2)c2ccc(F)cc2O1
",2.6121,0.7333472756389999,4.104073483459944
"CC(C)[C@@H](OC(=O)c1ccncc1)C(=O)NC(N)=O
",0.4579,0.783874948961,2.6708669465705714
"CN(CCS(C)(=O)=O)C[C@@H]1CC[C@H](C[NH3+])O1
",-1.2477,0.675507139173,4.138349640201674
"Cc1nc(COc2ccccc2C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cs1
",3.83432,0.665545932716,2.687522494842004
"Cc1ccc(NC(=O)[C@H](C)Nc2ccc(CC(=O)N(C)C)cc2)cc1C
",3.37324,0.820818633426,2.3923033079453155
"C[C@](O)(CNC(=O)c1nccnc1N)c1ccsc1
",0.7578,0.778936851793,3.2193369201042543
"C[C@H]1C[C@H](C)CCN1C(=O)Nc1ccc(Cn2cncn2)cc1
",2.9787,0.937876239727,2.956828643145116
"C[C@H](SCCS(C)(=O)=O)c1nc(Cc2ccc(F)cc2)no1
",2.6383,0.7660900575599999,3.0102342465172125
"CCc1cc(C(=O)NC[C@H](O)c2cccc(OC(F)F)c2)[nH]n1
",2.0369,0.7302816892659999,2.980855103508576
"CCn1cc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)c(C)n1
",3.35992,0.743080011139,3.1220585712189184
"Nc1c(Nc2cccc(Cl)c2)ncnc1N1CCCCCC1
",3.8362,0.871868311361,2.0965091744944484
"C[C@H]([NH2+]CCn1cc([N+](=O)[O-])cn1)c1ccccn1
",0.5109,0.618464033835,3.8351263734182344
"Nc1cccc2c1CCN2[C@H]1CCOC2(CCSCC2)C1
",3.0761,0.7995936476350001,3.987894179144336
"CCC[NH+](C)Cn1ncn(-c2cccc(NC(C)=O)c2)c1=S
",1.24389,0.796981085456,3.8837812830872007
"CON(C)C(=O)C[NH+](C)Cc1ccc(C)o1
",-0.37748,0.723348789545,4.27744474841438
"CSc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2CCCn2cc[nH+]c2)cc1
",4.0497,0.433530985135,3.7003006037694317
"Cc1ccc(CC(=O)N2CCN(c3ncnc4[nH]cnc34)CC2)cc1
",1.55262,0.792336797334,2.3728898030891816
"Cc1cccc(NC(=O)CN2C(=O)[C@@H]3CCCN3c3ncc(Cl)cc32)c1C
",3.30594,0.8658255176809999,2.8578808546197294
"CCCNC(=O)CNS(=O)(=O)c1ccc2c(c1)CCO2
",0.426,0.814203778847,2.120755081105724
"Cc1ccc([C@H](C)OC(=O)CNC(=O)CC(C)(C)C)cc1
",3.15162,0.836171528056,2.5459420210218577
"CCOc1ccc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1OC
",2.9223,0.8147174408840001,3.7924116758900617
"Cc1ccc(-c2csc3[nH]cnc(=S)c23)c(C)c1
",4.63773,0.6248561930100001,2.884713163548476
"O=C1CCCC(=O)N1c1ccc(NCc2nc3c(s2)CCC3)cc1
",3.2874,0.8522326379780001,2.4293055512427646
"CC(C)[C@@H](CNc1ncc(C(N)=O)cc1Cl)N1CC[NH+](C)CC1
",0.1007,0.7047829931720001,4.075838448288796
"CCSc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cn1
",3.5192,0.308706148199,2.332262150596211
"CCCCn1c(N)c(N(C)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c(=O)[nH]c1=O
",2.88172,0.50614270154,2.7662702761673508
"CC(C)[NH+](Cc1cccnc1)Cc1nc2ccc(F)cc2o1
",2.3554,0.787138130627,3.74908137316106
"C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)C1CCCC1
",2.2506,0.538546278792,2.9087911936491797
"CCNC(=O)c1ccc(CNC(=O)N(Cc2ccccc2)C2CC2)cc1
",3.3105,0.7896778008449999,1.9030540216881933
"CCNC(=O)c1cccc(NC(=O)C(=O)N[C@H](C)c2ccc3ccccc3c2)c1
",3.4054,0.572894312809,2.4301045778064374
"CC(C)(CNC(=O)C(=O)Nc1ccccc1F)c1ccccc1
",2.8582,0.846335494726,1.9421638114353712
"COCCNc1nnnc2c1sc1[nH+]c(N3CCOCC3)c3c(c12)CC(C)(C)OC3
",1.7998,0.6155545480160001,3.879280929289914
"O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc(Cl)cc1
",4.7736,0.725198018045,1.8145017106178452
"CCN1C[C@H](C(=O)NC2(C(N)=O)CCCCC2)CC1=O
",0.1592,0.788229234154,2.9841769082688394
"Cc1nc2ncnn2c([O-])c1[N-]S(=O)(=O)c1ccc(F)cc1
",1.03952,0.7214071274320001,3.644485021751701
"Cc1ccc([C@H]2CSCCN2C(=O)C[C@@H](O)c2cccc(F)c2)cc1
",3.87432,0.871691495153,3.093351955062589
"CCc1c(C(=O)[O-])nnn1-c1ccc(OC)cc1
",0.2018,0.788773462326,2.542334810607299
"CC(C)NC(=O)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F
",2.3553,0.670494144865,2.153681654145714
"COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
",2.9408,0.711424602447,1.987970550039048
"COc1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)SCC2
",2.1679,0.650424112235,2.3846004510488417
"CN(C(=O)COc1cccc2c1NC(=O)CO2)c1ccccc1
",2.0593,0.942337412624,2.300050961785022
"COCCCNC(=O)NNC(=O)c1ccc2c(c1)CCCC2
",1.5459,0.575472684075,2.091336543999942
"CCc1cccc(C)c1NC(=O)[C@@H](C)SCc1cccc(OC)c1
",4.82642,0.748364233634,2.4394242790425564
"CCCc1nc(C)c(CNC(=O)C2CC[NH+](CC(N)=O)CC2)s1
",-0.19958,0.663751166388,3.747888330666141
"O=C(NCC[NH2+]Cc1cccc(Cl)c1)c1ccccc1
",1.8334,0.788553472538,2.6570913922084145
"COc1cc(/C=C\C(=O)N2CCN(C(C)C)CC2)cc(OC)c1OC
",2.2782,0.739867660956,2.156068627480991
"COC(=O)[C@@H]1CCCN(C(=O)NC2CCC([NH+]3CCCCC3)CC2)C1
",0.961,0.754765697123,3.971896614788309
"CC1(C)CN(C(=O)Cc2cccc3cccnc23)C1(C)C
",3.4243,0.827904353818,2.7055255832968914
"CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)C(C)C)CC1
",0.6389,0.860382634937,3.8443445705615504
"O=C(NCC1(c2cccs2)CCCCC1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.7522,0.436191005158,2.5782558406704528
"CC(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(C)cc1C
",2.88486,0.6010099080569999,2.5251162452388307
"COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)C1CCCCC1
",4.6768,0.60766068944,2.059616889881047
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)NCc1coc(-c2ccccc2)n1
",3.17654,0.7124939088240001,2.9747863764351123
"CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)(C)C)c2n1
",2.7008,0.614277764311,2.636639605375148
"NC(=O)c1cn(Cc2ccccc2)c2ncc(Br)cc12
",2.946,0.7951609467209999,2.12219352818496
"Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)[O-])cc1
",3.43242,0.506322473987,2.5539535986087163
"NC(=O)NCc1ccc(C(=O)Oc2ccc3nccnc3c2)cc1
",2.0173,0.5670071383349999,2.053780630076975
"Cc1c(CNC(=O)Nc2cc(F)c(Br)cc2F)cnn1C
",3.09092,0.81765616643,2.3575334989746803
"CCOC(=O)c1c(Cc2cccc(Cl)c2Cl)c[nH]c1C
",4.3974199999999986,0.8141891627860001,2.3333082429438856
"CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
",2.5084,0.6979473162700001,3.6403184801467017
"CCOc1ccc([C@H](C)NC(=O)c2ccc(-n3cncn3)nc2)cc1
",2.552,0.745901001082,2.5568139224806163
"Cc1ccc2oc([C@H]([NH3+])c3ccccc3)cc2c1
",3.07252,0.723241980024,3.009582106378729
"CC[C@@](C)(O)C[NH2+][C@H]1CCCCC1(C)C
",1.6796,0.739783976565,4.601019086877296
"C#CC[C@@H](OC(=O)[C@H]1C[C@@H]1c1ccccc1F)C1CC1
",3.2743,0.5970003346289999,3.671790343823561
"O=C(Cc1nc(-c2ccccc2)n[nH]1)NC1CCCC1
",2.073,0.897024280011,2.0892362647525857
"CO[C@]1(C)C[C@H](NC(=O)Nc2ccc(N3CCSCC3)cc2)C1(C)C
",3.5649,0.837928669435,3.518007698755516
"OCC[C@H]1CCC[NH+](Cc2cccn2Cc2cccs2)C1
",1.7752,0.8429912083600001,4.400594389994383
"COc1cc(C)ccc1OCC(=O)Nc1ccc(OC(F)(F)F)cc1
",3.91972,0.824858398769,1.8189830087518928
"Cc1ccc(C(=O)NNC(=O)N[C@@H]2CCc3cc(Cl)ccc32)o1
",2.87292,0.7331574059980001,2.7759375184494046
"O=C(NCCOc1ccc(F)c(F)c1)N[C@H]1CCC[C@@H]1CO
",1.8038,0.706279617328,2.9296235064015743
"CN(C)C(=O)CC[NH+]1CCC2(CC1)C[C@@H](c1ccccc1)C[NH+](C1CC1)C2
",0.3646,0.7863401443029999,5.5935052156159735
"CCc1ccc(CNC(=O)c2cc3cc[nH+]cc3n2C)cc1
",2.4848,0.788610732968,2.9965739066373054
"O=C(NCc1ccc2c(c1)OCO2)c1ccccc1OCc1ccccc1
",3.9243,0.698669916963,1.8117969233764841
"COC(=O)[C@H]1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)c2ccccc21
",3.01908,0.770931334141,3.0830618691826555
"N#C/C(C1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1)=C(/[O-])c1ccoc1
",2.19778,0.609212999865,4.568668985277268
"C[NH+](CCCNC(=O)c1ccc(N2CCCC2=O)cc1)C1CCCCC1
",1.7807,0.735557910828,3.4747140988445584
"O=C(NCC1CC1)[C@@H]1CCCN1C(=O)c1ccccn1
",1.2124,0.907555041044,2.479084453355332
"C[C@H](NCc1ccnc(O[C@H]2CCOC2)c1)c1c(F)cccc1F
",3.3783,0.862455449354,3.202783972732293
"C[C@H]1[NH2+]CC[C@@H]1C(=O)NC12CC3CC(CC(C3)C1)C2
",1.0432,0.7787190411120001,5.417276560958257
"Cc1ccc([C@@]2(C)NC(=O)N(CC#N)C2=O)cc1
",1.2856,0.635103326766,2.7118579003649628
"CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)cc2C1=O
",1.3107,0.674664514166,3.1330278962420897
"C[C@@H](C[NH3+])[C@H](O)c1ccc2ncccc2c1
",1.1462,0.820030070281,3.4925809818832487
"C=CCN(CCO)C(=O)N[C@@H]1c2cccc(F)c2CC[C@H]1C
",2.639,0.818977136586,3.5466970490936798
"C[C@H]1CCCC[NH+]1CCCCNS(=O)(=O)c1cnn(C)c1
",-0.0641,0.7133989959229999,4.407960142612458
"Cc1cc(C)nc(Nc2nc(C(=O)Nc3cccc(C)c3C)cs2)n1
",4.16268,0.707407162738,2.2334428845282908
"C[C@@H](CCc1ccc(O)cc1)[NH2+]Cc1ccc(Br)cc1
",3.2394,0.822215711233,3.2802010525456136
"Cc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCN(c3ccccc3)CC2)C1=O
",4.63902,0.5889925489419999,2.3858828342073526
"O=C1N[C@H](c2cccc(-c3ccccc3)c2)N2CCOC[C@H]12
",2.1828,0.925721320736,3.0801045027749288
"C[C@H](NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C1CCCCC1
",2.2758,0.493560284778,2.77135756038302
"Cc1cc2c(cc1C)N(CC(=O)NCc1ccco1)C(=O)C1=C(CCC1)N2
",3.4093400000000003,0.853177390412,2.6645986891107487
"CC(C)c1noc(CCCC(=O)NC[C@@H]2CCCO2)n1
",1.8109,0.830172412303,2.792767854165048
"CCOC(=O)Cc1ccc(Cl)cc1Cl
",3.099,0.74010173251,1.69744738731157
"C[C@@H]1CSCC[NH+]1Cc1ccc(C(=O)NN)cn1
",-0.7947,0.398589208473,4.630099154246288
"COc1cc(C#N)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl
",3.89118,0.858166322441,1.8687965037430665
"Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
",4.21542,0.459253743878,2.364311818725218
"C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
",2.3365,0.642617619363,2.925450160623664
"COC(=O)CCCS(=O)(=O)c1ccccc1F
",1.5526,0.7605428452259999,1.948137150402431
"CCC[NH+]1CCCN(C(=O)NCC[S@@](C)=O)CC1
",-0.9249,0.715341252543,4.857538086372985
"Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@H](C(=O)[O-])C3)nc12
",1.92632,0.76742596038,3.419479545830004
"N#CCc1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1
",3.36878,0.7047809058560001,2.206271775431892
"O=[N+]([O-])c1cc(N[C@@H]2COc3cc(O)ccc32)ccc1Br
",3.6085,0.635392195768,2.8930035362015922
"COc1ncc(C)cc1NC(=O)c1cn(C)nc1-c1ccccc1
",3.05142,0.792144990442,2.185460179555628
"CC(C)Sc1ccccc1C(=O)N(C)C1CCOCC1
",3.4381,0.779871750024,2.3353803558309973
"O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1c[nH]c(=O)n(-c2ccccc2F)c1=O
",1.4577,0.451475899261,2.5658512847307104
"CCn1nccc1[C@@H]([NH2+]C)[C@H]1C[NH+](C)CCN1C
",-2.0340000000000003,0.689881615447,5.706768029369093
"CC(C)[C@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
",4.4579,0.561645608553,4.75442909275243
"Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1c2ccccc2C[C@@H]1C
",2.20142,0.761313402075,3.10114298321439
"CC(C)c1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)[nH]n1
",4.0565,0.7466650653560001,3.102943232768909
"Cc1nnnn1-c1cccc(NC(=O)c2cc(F)cc3[nH]cnc23)c1
",2.23842,0.5983149127699999,2.486082005407411
"CSc1ccccc1[C@@H](O)Cc1cccs1
",3.7461,0.8098838510870001,2.73155723188642
"Cc1ccc(F)c(NC(=O)NCc2cccc(C[NH+](C)C)c2)c1
",2.10032,0.7802548769509999,2.7411215037430647
"CCc1cnc(CN(C)C(=O)c2ccnc(OC3CCC3)c2)s1
",3.304,0.8005415552770001,2.6384398913170295
"O=C(Cc1ccc2c(c1)CCCC2)Nc1nc(CN2CCOCC2)cs1
",3.0353,0.8679815971670001,2.248674044908217
"Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NCCC2=CCCCC2)CC1
",3.08894,0.6901503693559999,2.602966843591581
"Cc1noc(-c2cc[nH+]c(N(C)[C@H]3CCC[C@H](C)C3)c2)n1
",2.87402,0.8639830311229999,4.28142381927478
"CCOc1ccc(C2=CCN(C(=O)c3ccc(C(N)=O)cn3)CC2)cc1
",2.5087,0.8955865150550001,2.2596467451809157
"Cc1ccc(S(=O)(=O)N2CCC(Cn3cc[nH+]c3-c3ccccc3)CC2)cc1
",3.3785199999999995,0.6510035434979999,2.8964263480814667
"CC(C)[C@H](Sc1nc2ncccn2n1)C(=O)NCc1cccnc1
",1.9524,0.6932006712950001,3.0882923966485083
"Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2c(-c3ccc(Cl)cc3)c(C)nn21
",4.34234,0.66164663369,2.934734179360017
"CC[NH+](CC)Cc1cnc2c(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)cnn2c1
",-0.9544,0.746562629563,6.014361932888979
"Cc1nc2n(n1)C[C@H](CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2
",2.20242,0.887920086637,3.3689650094371384
"CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2
",2.6391,0.6239849239590001,3.3108236600752283
"O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(-c2ccccc2)cc1
",4.8017,0.440505170453,1.8535883189870117
"O=C(NCC1(c2ccccc2)CC1)N[C@H]1CCC[C@@H]1CO
",2.1784,0.779908518488,3.0449761269670867
"CCN(CCOC)c1cccc(F)c1C[NH3+]
",1.0403,0.799341140053,2.9281823914322476
"CC[NH2+][C@H](C)c1cnc([C@H]2CN(CC)CCO2)s1
",1.1806,0.8842945046330001,4.4466077515313565
"COc1ccc(NC(=O)NC[C@H](C(C)C)N2CC[NH+](C)CC2)cc1
",0.6716,0.729009997209,3.5660052204891715
"Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(C(C)C)c4ccccc34)C2=O)c1
",5.20562,0.5401733655390001,2.3606978680586312
"CCN(CCCNC(=O)N1CCC[C@@H](CO)C1)c1ccccc1
",2.3169,0.759541597371,2.5842029837533325
"Cc1ccc([C@@H]2C[C@@H]2C(=O)Nc2c(C)cnn2-c2ccccc2)s1
",4.29284,0.7399551935330001,3.2223532035015237
"O=C(COc1ccc2nccnc2c1)Nc1ccccc1OC(F)F
",3.2487,0.7303851711570001,2.084532005407413
"Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](c3nnc4ccccn34)C2)c(C)c1
",3.22286,0.6845406033079999,2.876181461907178
"N#C[C@]1(c2cccc(F)c2)CCOC1
",2.00738,0.6832441458480001,3.0731540412268816
"CSc1nc2nc(C)c(CC(=O)NC3[C@H](C)CCC[C@H]3C)c(C)n2n1
",2.94644,0.840040491516,3.51089203702594
"Cc1nc(C2CCCC2)sc1C(=O)Nc1cnn(CC(=O)N(C)C)c1
",2.64612,0.884599021816,2.556641785627193
"C=CCSc1ccccc1C(=O)NCc1ccccn1
",3.2897,0.6423555616350001,2.0839226919431617
"C[NH+](C)C1(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOCC1
",0.5043,0.701572920983,3.4130282595403187
"Cc1ccsc1C(=O)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1
",2.97662,0.6095226829770001,2.08856815890233
"C=CCN1C(=O)/C(=C\c2ccc(C)o2)S/C1=N/c1cccc(C)n1
",4.08144,0.5988260289289999,2.794640043809021
"CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)o1
",2.3783,0.8602264251980001,3.5038454185346346
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCc2nc(-c3cccnc3)no2)C1
",0.246,0.8119535922669999,3.881418086444668
"Cc1c(-c2noc(-c3cccnc3)n2)nnn1-c1ccccc1
",2.68772,0.576017723125,2.260380496955735
"CCOc1ccc(C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1OC
",3.38766,0.767908697034,1.90272513023719
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]([NH+](C)[C@@H](C)C2CC2)C1
",-1.6858,0.641541564836,6.126501528713756
"CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12
",3.4078,0.404143862186,2.6119384173339033
"O=C(Nc1ccc2[nH]ncc2c1)c1c[nH]c2nccc(Cl)c12
",3.3449,0.520555132715,2.517536097571373
"CCC[NH+]1CCC[C@]2(CC1)C[NH+]=C(N)N2C[C@@H]1CCCO1
",-1.9061,0.602922307285,6.133558886153676
"CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Cc2ccc(CO)cc2)C1
",3.2235,0.852029337822,2.842446364387234
"COCCCC[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",0.261,0.645711729996,5.441316778280559
"Cc1ccc(S(=O)(=O)/N=C(\[O-])Cc2csc(-c3cccs3)n2)cc1
",2.87022,0.501698831753,2.801778957836172
"CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2
",5.0019,0.632919745005,2.192930796663921
"CCn1cc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)cn1
",3.7122,0.744545431847,2.7811398478324136
"C[C@H](CNCc1cnc(-c2cccnc2)s1)[NH+](C)C1CC1
",1.3603,0.820288856747,4.177014588505547
"Cc1nc(-c2ccc(CNC(=O)c3ccc(C)c(C)c3)cc2)cs1
",4.66536,0.719019353255,1.8293778266144545
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3cccs3)CC2)C1
",0.2811,0.841370312019,3.82134549152041
"O=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCc1ccc(F)cc1
",3.7569,0.672046930686,2.22991806710118
"CCc1cc(NC[C@@H]2CCC[NH2+]C2)nc(-c2cnccn2)n1
",0.8813,0.869700707523,3.9702453630173578
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)Cn2ccc3ccccc32)C1
",0.8231,0.871836735081,3.830006896197856
"CC(C)(C)S(=O)(=O)CCNC(=O)N[C@@H]1CCCC[C@@H]1O
",0.8024,0.727378687039,3.2126935559176464
"CCOC(=O)N1CCC(NC(=O)N[C@@H](CC)c2ccc(Cl)cc2)CC1
",3.7112,0.8095149656530001,2.5264096917113856
"CC(=O)c1c(C)nsc1N[C@@H](C)Cc1ccsc1
",3.75872,0.8230986839569999,3.2836911122958887
"CCOC(=O)N[C@H]1SC(c2ccccc2)=N[C@@]1(O)c1ccccc1
",3.0975,0.8843811908310001,3.479101029588481
"CC[NH+](CC)[C@@](C)(CC)C(=O)Cc1cnn(C)c1
",0.6251,0.786997853305,4.29401657383435
"CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1
",2.6684,0.822293377694,1.8642370507491108
"COCCNC(=O)[C@@H](Oc1ccc(Br)cc1)C(C)C
",2.6151,0.779711512216,2.5028759789409167
"Cc1nnc(S[C@@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)s1
",4.95142,0.510458983674,3.3199750511975807
"C[C@H]1CCC[C@@H]1NC(=O)C(C)(C)NC(=O)OC(C)(C)C
",2.5945,0.8345572756820001,3.070346704293218
"C=CC1CC[NH+](Cc2ccc(N(C)CCC#N)cc2)CC1
",2.01738,0.814450342652,3.8655390050475535
"Fc1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1
",5.3056,0.679628990943,3.1804754873654644
"CC(=O)Nc1ccc(CCNc2ncccc2F)cc1
",2.8337,0.874309618818,1.876759520087795
"N#Cc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
",4.43768,0.726807400413,2.1056638316605074
"C[C@H](CNC(=O)[C@H]1CCCN1C(=O)CC(C)(C)C)Sc1ccccc1
",3.7106,0.762965099845,3.0647047460560413
"CO[C@@]1(C)C[C@@H](NC(=O)NC[C@H](O)c2ccco2)C1(C)C
",1.8158,0.778935900205,3.9721121104490233
"COc1ccc(/N=N/c2nccs2)c(O)c1
",3.2727,0.816112016438,2.698688274679437
"CO[C@H]1CCC[C@H]1OC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1
",2.10069,0.634864237972,3.7372107891241346
"Fc1ccccc1C[NH2+]CCC[NH+]1CCOCC1
",-0.8057,0.669093656925,4.582406427443294
"O=C(Nc1ccc(Oc2cccnc2)nc1)[C@@H]1CCCN(C(=O)C2CC2)C1
",2.8560000000000003,0.873044652097,2.6731225238816414
"CN(CC(C)(C)O)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2
",2.9841,0.8612267668170001,2.4674606867260938
"Cc1c(Br)cccc1[C@H](O)Cc1c(F)cccc1F
",4.31182,0.853642515658,2.637638996692397
"Cc1c(C(=O)[O-])sc2ncn(N3CCCCCC3)c(=O)c12
",0.6419199999999999,0.828298878481,3.1201562671075265
"CSCc1cc(F)ccc1CNC(=O)C[C@@H](O)c1ccccc1
",3.4286,0.7992139171829999,2.6334030805795834
"Cc1cc(CN(C)Cc2nccs2)cc(C)c1OCc1ccccn1
",4.36594,0.605567743225,2.420039697715102
"CNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",1.2285,0.375912368865,2.254825473087676
"C=CCCO[C@@H](C)C(=O)N[C@@H](C)c1cn(C)nc1C
",1.88692,0.608556015973,3.322566155941788
"Cc1cc(Cl)n2ncc(-c3ccc(Cl)cc3)c2n1
",4.01152,0.607004775407,2.2194326205620505
"C[NH+](CCC[C@@H]1CCCO1)CC(C)(C)C[NH3+]
",-0.2716,0.642309275546,5.127966016848285
"Nc1cccc2oc(-n3cc(-c4ccccc4)cn3)nc12
",3.2627,0.5610066848749999,2.5073289802336594
"CCC[NH+](CC)[C@H]1Cc2ccc(OC)cc2[C@@H]1N
",0.9345,0.826972921371,4.556759106292171
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@H](c3ccccc3)C3CCCC3)c2C)n1
",4.48618,0.613592995906,2.9123821241721064
"C[C@H]1CC(C(=O)NCc2cccnc2OCc2ccccc2)C[C@H](C)O1
",3.4804,0.8437292217360001,2.973402919075502
"CC[C@H](C)N1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
",2.3651,0.791420323722,4.422754148673193
"CCC[C@@H]([NH3+])C(=O)NC1COC1
",-1.088,0.596849247663,3.900594151557964
"COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3Cl)C[C@H]21
",4.2307,0.693134228161,3.5417032514999853
"CC[C@H](C)CN(CC)c1c(N)c[nH+]c2ccc(Br)cc12
",3.871,0.87102892794,4.174555929247859
"Cc1cc(C)n2c(C[NH+]3CCC(Nc4ccccc4F)CC3)cnc2n1
",2.1446400000000003,0.757368178276,3.6375882586944304
"O=C(CSC1=NN[C@@H](Cc2cc(=O)[nH]c(=O)[nH]2)N1c1ccc(F)cc1)N1CCCc2ccccc21
",2.1643,0.5027822859100001,3.5201470651633717
"N#Cc1cc(NC(=O)CSCC(F)(F)F)ccc1F
",2.93138,0.8603491437180001,2.404734916375196
"Cc1cnc(CCNC(=O)COc2ccccc2F)s1
",2.32832,0.890485130842,2.1458996010594547
"CCCCn1nnnc1Cn1cc(-c2ccc([N+](=O)[O-])cc2)cn1
",2.2932,0.4876910278630001,2.415153205327812
"CCCn1ncnc1C[C@@H]([NH2+]C)c1ncc(Cl)cc1Cl
",1.8669,0.8907812862989999,3.9191029322448623
"CNC(=O)[C@@H](C)CN(C)C(=O)c1oc2ccccc2c1C[NH+](C)C
",0.5314,0.8269451391600001,3.7556767033117437
"O=C([O-])[C@@H]1CSCN1C(=O)CN1C(=O)CNC1=O
",-2.8104,0.582024646957,3.710812688434036
"O=C1N[C@H](c2cc3cc(F)ccc3o2)Nc2cc(Cl)ccc21
",4.0794,0.684636570191,3.0659165379962254
"C[C@@H](c1cc2ccccc2[nH]1)N(C)C(=O)c1cnn2ccn(C)c12
",2.9873,0.624114302379,3.3132241102034943
"COc1ccc(F)c(NC(=O)C(=O)Nc2cn[nH]c2)c1
",1.1346,0.7427040341009999,2.2081910701167136
"CCC(=O)Cn1nnnc1Cc1ccc(Br)cc1
",2.0055,0.8517249381309999,2.348044385267933
"COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)Nc2cccc3ncccc23)n1
",4.8012,0.400571886251,2.874932380938409
"COC[C@H](C)NC(=O)C1(Cc2cc([C@@H]3CCOC3)no2)CC[NH2+]CC1
",0.2157,0.7505332514740001,4.605730665788482
"Cc1ccc(Cl)c(OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c1
",3.37562,0.7462666026279999,2.8283991568003
"CC[C@@H]1CCCCN1C(=O)NC[C@H](C)C[NH+]1CCN(CC)CC1
",0.8170000000000001,0.771094072699,4.312083758798692
"CC(C)c1nnnn1CC(=O)NCc1ccccc1F
",1.252,0.902947635899,2.1393880481386915
"Cc1nn(C)cc1/C=N\n1c([S-])nnc1C(F)F
",1.04562,0.6265055252539999,3.763047451109655
"C[NH+](CC[C@H]1CCCO1)C1CCC2(CC1)OCCO2
",0.7559,0.831976607789,4.996170729770002
"CC(C)c1cc(C(=O)Nc2ccc(N3CCCC3)c(F)c2)n(C)n1
",3.5351,0.910929656372,2.243232344747769
"CCc1cc(C(=O)N2CC[C@H](c3cc(O)nc(N(C)C)n3)C2)on1
",1.4283,0.914324383767,3.366604072383545
"Cc1ccc(CNC(=O)COc2ccccc2-c2nnc(-c3ccccc3)o2)cc1
",4.40722,0.476889024261,1.96511756420672
"CC[C@@H]([NH3+])[C@H](c1ccccc1C)N(C)C[C@@H]1CCC[NH+]1C
",0.66552,0.8078824065219999,5.2208408147648
"CN(CC1=NC(=O)C2=C(c3ccc(Cl)cc3)CSC2=N1)Cc1ccccc1Cl
",4.963,0.645081127742,3.0416898523549705
"CCc1ccccc1N1C(=O)N=C([O-])/C(=C/c2ccc(N(C)C)cc2)C1=O
",2.624,0.7812467473019999,2.8321911926072514
"O=C(COc1ccc2nccnc2c1)N[C@@H](c1ccccc1)C1CC1
",3.2761,0.73916922573,2.5444813882340402
"COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1
",1.6086,0.6078838948499999,3.315371285011267
"COCCS[C@@H](C)[C@H](C)C(=O)NN
",0.3805,0.291590406208,3.7732022112948735
"CN1C[C@@]2(CCC[NH+](Cc3cnn(C)c3C3CC3)CC2)OC1=O
",0.6871,0.907371931951,5.262148249836393
"CCCn1nc(C(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)ccc1=O
",1.764,0.810752692306,2.7353842959152743
"CC[C@@H](NC(=O)N1CC[C@H]([NH+](CC)CC)C1)c1ccc(OC)cc1
",1.8549,0.804621533766,3.878097824876256
"CC(C)C[C@H](O)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.9968,0.831859170376,3.665362309494741
"CC(C)N(C(=O)C[NH+]1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1)C(C)C
",1.1046,0.7989822566879999,3.855193558648677
"O=C(c1cncc(Br)c1)N1CCN(c2cccc[nH+]2)CC1
",1.6206,0.836037734367,3.1892108335469223
"O=C(Cn1cnc2ccccc21)N1CCN(C[C@H](O)C2CC2)CC1
",0.9514,0.90069825384,2.7224950722337926
"Cn1c(CSCc2csc(-c3ccccc3F)n2)nnc1C1CC1
",4.3885,0.626113757836,2.5592836401104204
"O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1Cc2[nH+]c[nH]c2CN1
",-0.7372,0.593047171188,4.7497907496988985
"CC[C@@H]1CC[C@@H]([NH+]2CCN(c3cc(C)nc4ncnn34)CC2)C1
",0.71632,0.922225233054,4.620142336914032
"O=C(NCc1ccc2c(c1)OCCCO2)N[C@@H](Cn1cncn1)c1ccccc1
",2.6801,0.6692688439850001,2.825695004962945
"CCC[NH2+]Cc1ccnn1C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.7927,0.770791134497,5.364816164351035
"Cc1ccc(S(=O)(=O)NCC[NH2+]Cc2c(C)cccc2C)s1
",1.7152599999999998,0.7604777551809999,3.2249692588261016
"Cc1cc(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)ccc1Br
",3.48582,0.8442016893809999,2.655657045076623
"O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1cc(Cl)c2c(c1)OCCCO2
",3.958,0.7205889288249999,2.865101241588583
"COC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1Cl
",4.39912,0.799976791979,2.2777521109453325
"COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)N3CCOCC3)ccc12
",2.50082,0.508269599353,2.2996571600472784
"CCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1
",0.9905,0.7332522904109999,2.679012346351252
"Cc1nc(NC(=O)c2cnc3ccccc3n2)sc1-c1nccn1C
",3.04752,0.606660286225,2.4500185438689503
"CC[NH+](Cc1c(Cl)nc2sccn12)[C@H](C)c1cccc(O)c1
",2.9208,0.7454137521199999,4.284896211116215
"Cc1cccc(C)c1N(CC(=O)Nc1cccc(Cl)c1)S(C)(=O)=O
",3.36154,0.865124934649,2.0385629815048105
"Cc1ccc(CSc2nnc(N)s2)c(C)c1
",3.02944,0.842537655882,2.1943823215021787
"COc1cn(C)c(C(=O)Nc2cccc(Br)c2)cc1=O
",2.4087,0.935883612279,2.1195639072795487
"CNC(=O)[C@@H](CC(C)C)NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1
",2.3932,0.711141923788,3.0764089190755017
"CCOC(=O)C1CCN(C(=O)c2ccc(-c3ccsc3)nc2)CC1
",3.2254,0.78676377346,2.190414074893029
"C[C@H](CC(=O)N[C@H](C#N)C(C)(C)C)C(C)(C)C
",3.11318,0.810415472392,3.638555352111736
"COc1c2c(cc3c1[C@H](CC(=O)Cc1ccccc1)N(C)CC3)OCO2
",3.1548,0.814920412852,2.9864377911522504
"CS(=O)(=O)[N-]c1ccc(O)c(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)c1
",3.8152,0.782653623006,3.0002580918471926
"Cc1cn2cc(NC(=O)[C@@H]3COc4ccc(F)cc4C3)ccc2n1
",2.97162,0.780276628063,2.938529185946168
"Cc1ccc(SC2=C(Nc3ccc(C)c(C)c3)C(=O)NC2=O)cc1
",3.68406,0.8122190540459999,2.449965754621477
"O=C(CCCSc1ncnc2sccc12)c1ccc(Br)cc1
",5.209,0.240303130443,2.323151241802142
"CC(C)c1ocnc1CN1CCN(C[C@@H]2CCCC[NH+]2C)CC1
",0.9828,0.8897967815569999,4.487535636152106
"Cc1cc(C(=O)Nc2ccc(F)cc2C)on1
",2.68284,0.865029611094,1.9342525065541416
"CCC[C@@H]1C[C@](O)([C@@H]2CCOC3(CCC3)C2)CCO1
",3.0459,0.845034856396,4.597424822949258
"C[C@H]1C[C@H](C)C[NH+]([C@@H]2CCCCC[C@@H]2C[NH3+])C1
",0.738,0.6788309972159999,5.550668318613505
"C[C@@H](O)C[C@@H](C)CNC(=O)N[C@@H]1CCc2c(O)cccc21
",2.0857,0.6733170695469999,3.4123784094857412
"CCOc1ccc(-n2nnnc2CNC(=O)c2ccc(F)cc2)cc1
",2.1301,0.745412803867,1.9407800823304877
"CCCCc1cc(NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)[nH]n1
",3.932,0.649396605626,2.597727335617506
"CC[NH+]1CCN(C(=O)NCc2ccc(N3CCO[C@@H](C)C3)[nH+]c2)CC1
",-0.8442,0.7799875740960001,4.797938922480616
"C[C@H](CO)NC(=O)Nc1cccc(NC(=O)c2cccs2)c1
",2.5027,0.6814982178550001,2.4095338722748494
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1
",2.1971,0.7310039528460001,2.4430933827273176
"COc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(N)=O)c(F)c2)cc1
",2.5912,0.925710891254,2.3842690323707263
"CC(C)C(=O)N1CCC[C@@H]1C(=O)NCc1nnc2n1CCC2
",0.4875,0.895449572173,2.851288710984526
"OC[C@H]1CCC[NH+]1Cc1nccn1CC(F)(F)F
",-0.015,0.8260366156260001,4.914736547911447
"CC[C@H](C)[C@](C)(O)CNC(=O)C(=O)Nc1cccc(Br)c1C
",2.60932,0.6945821791760001,3.323670028177906
"CCC[NH+]1CC2(CCN(C(=O)Cn3nnnc3C)CC2)C[C@H]1C(=O)[O-]
",-2.59258,0.658215757772,5.190120659784765
"COc1ccc(NC(=O)C2=Cc3cc(OC)ccc3OC2)c(Cl)c1
",3.7717,0.8888551018440001,2.1937190030850413
"Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)[C@H]2CCC(=O)N2)CC1
",1.41634,0.8999154563230001,2.8660729888013368
"Cn1nnnc1SCC(=O)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1
",2.2043,0.628858019727,3.4173514016151483
"Cc1cccc([S@@](=O)CCC(=O)Nc2cc(F)cc(F)c2)c1
",3.40962,0.897919566828,2.7592602238186004
"C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCCCCCC2)(c2cccc(F)c2)C1=O
",1.1497,0.7143180854469999,3.616902378382824
"COC(C)(C)[C@@H]([NH3+])C1CCC(C)CC1
",1.8482,0.7462940113359999,3.8136464424742833
"C[C@H]1CCC[C@H](C)C1NC(=O)N(CCO)Cc1ccccc1
",3.0152,0.8689483489450001,3.004301173895371
"CSc1ccc(O[C@H](C)C(=O)Nc2ccc(-c3cc[nH]n3)cc2)cc1
",4.2046,0.625930684897,2.795404307096001
"COC[C@@H]1OC[C@@]2(C)[C@H]3CC[C@@H](O)[C@@H](CC(=O)N4CCOCC4)[C@@]3(C)CC[C@H]2O1
",1.8167,0.765672658501,4.4893167233975015
"COc1ccc2c(CC(=O)N(C)CCOc3ccc(F)cc3)coc2c1
",3.6604,0.6302211293509999,2.141305165139336
"COc1ccc(NC(=O)[C@H]([NH2+]Cc2cccs2)c2ccccc2)cc1Cl
",3.8535,0.625982507663,3.2124494834599417
"O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1n[nH]c2ccccc12
",3.373,0.73388123302,2.4898640784057715
"[NH3+][C@H](CO)c1ccc(N2CCCC2)cc1
",0.5621,0.775415102519,3.094813649472828
"COc1ccccc1C(=O)Nc1sc2c(c1C(=O)[O-])CCCC2
",2.2513,0.934555033416,2.3907279386543063
"Cc1csc2c(C3CCN(C(=O)c4ccnn4C)CC3)[nH+]c(C)n12
",2.1850400000000003,0.71762225596,3.558589365075991
"C[C@H]1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1
",2.5996,0.7664655526999999,3.573832148039841
"CCOC(=O)c1cc(N(C)C[C@H]2CCC[NH+]2C)ccc1N
",0.5588,0.626719685093,4.227560052696529
"Cc1[nH+]ccn1CCOc1cccc(Cl)c1Cl
",2.99642,0.8318826038410001,3.3031358126097867
"CN1C(=O)/C(=C/c2ccc(F)cc2)C(=O)NC1=S
",1.0822,0.4752147406710001,2.2338895233231546
"[NH3+]CCn1ccc(-c2cccc([N+](=O)[O-])c2)n1
",0.7002,0.633191595545,2.8605550433790192
"CCOc1ccc(CC(=O)Nc2cc(C)nn2-c2ccc(C)nn2)cc1
",2.85904,0.7328571382160001,2.2238506952848667
"CCC(O)(CC)CNC(=O)c1cccc(-c2nnc(C)o2)c1
",2.32592,0.855848193282,2.405281490856366
"Cc1ccc(C)c(C(=O)CSc2nnnn2C2CC2)c1
",2.59984,0.623213411429,2.2157223887980315
"Cc1cc(CS[C@H](C)C(=O)Nc2cc(F)ccc2C)on1
",3.69094,0.889782340917,2.6616986807414484
"COc1ccc(OC)c(CN2C(=O)CC[C@]2(C)C(=O)NC2CCCCCC2)c1
",3.4239,0.742875666069,2.8319781910445343
"Cc1cc(C)n2ncc(C(=O)Nc3ccccc3OC(F)F)c2n1
",3.19984,0.7846168991179999,2.2442842391220523
"Cn1c(CNC(=O)c2ncccc2C(F)(F)F)nc2ccccc21
",2.9171,0.794205643169,2.270151747732843
"CC(=O)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1ccc(C(C)(C)C)cc1
",0.7495,0.845924944621,4.296429864358212
"Cc1ccccc1C(=O)NCCC(=O)N(C)[C@H](C)Cc1cccs1
",3.26602,0.8241150913449999,2.604187310041409
"O=C(Cc1ccon1)N[C@H]1CCCC[C@@H]1OC1CCCC1
",2.6037,0.903180974644,3.361612504138302
"O=[N+]([O-])c1cc(F)ccc1Sc1nc(-c2ccccc2)c[nH]1
",4.2752,0.552551541186,2.5459541264175254
"N#CCNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCCC2
",1.26368,0.585459627801,2.2892462818495734
"CCc1nn(C)cc1NC(=O)N[C@H](CC)c1ccc(C)c(F)c1
",3.70282,0.8582361691920001,2.9420472394975885
"O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2nnc3n2CCCCC3)c1
",4.9689,0.644030518949,2.132495776833153
"C[C@H](CC(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1)c1ccccc1F
",4.61768,0.7548231198440001,3.4300628662296133
"CC(C)NC(=O)c1cccc2c1CCCN2Cc1nc(-c2ccc(Cl)cc2)no1
",4.481,0.6417866970130001,2.3276130216139035
"CCc1nn(C)c(OC)c1CNC(=O)CCN1c2ccccc2CC[C@@H]1C
",2.8387,0.808457010346,3.056002919397056
"Cc1csc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)n1
",2.10782,0.686298638055,2.3826823450615398
"CCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1
",3.6158,0.902939576793,1.5246039822046242
"Cn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nc2sccc2c1=O
",1.8135,0.389106122694,2.343826401011807
"CC(=O)N1CCc2cc(C(=O)Nc3c(C)cccc3C)ccc21
",3.46474,0.90339814607,1.937127272973836
"CS(=O)(=O)[N-]c1cccc(C(=O)N(CC2CC2)c2ccccc2)c1
",3.7082,0.780270448471,2.9588346409590187
"COc1ccc(-c2csc(/C(C#N)=C\c3ccc(OCC#N)cc3)n2)cc1
",4.78526,0.555199540465,2.3773857251516315
"CC(=O)Nc1ccc(C)c(NC(=O)N2CCCSCC2)c1
",2.92422,0.87514280332,2.1163429685416872
"CCc1c([N+](=O)[O-])cc(C(=O)[O-])n1C
",-0.1408,0.5136408866359999,3.4360728933844458
"O=C(NCc1ccco1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
",1.5428,0.877146363559,2.6945379084970256
"O=C1CCCCCN1CC(=O)N(Cc1cccnc1)Cc1ccco1
",2.6060000000000003,0.807616714455,2.290323101297824
"Fc1ccc(C[NH+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)cc1
",1.8245,0.60750837092,4.527008951482313
"CN(CCNc1ncc(-c2cccc(F)c2)c(-c2[nH+]ccn2C)n1)c1ccccc1
",3.6506,0.498197026079,3.193092600377448
"C[C@H](O)CCC(=O)NCc1nc[nH]n1
",-0.4181,0.621604037153,3.607120934718006
"C[C@@H]([NH2+][C@H](C)c1ccc(N(C)C)cc1)C(=O)OC(C)(C)C
",2.1072,0.849190270947,3.744267735358695
"CCOC(=O)[C@@]1(NC)CCC[C@@H]([NH+]2C[C@@H](C)C[C@@H](C)C2)C1
",1.0111,0.7719501480850001,5.201561532103954
"Cc1ccc(N)cc1NC(=O)c1ccc(C(C)C)cc1
",3.95292,0.799661740194,1.6482282429438868
"O=C(c1cn[nH]c1-c1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
",3.8316,0.722974027789,2.1278549559208617
"CC1=N[C@H](C[NH+](C)C[C@@H]2[C@H](C(=O)N3CCN(C4CCCCC4)CC3)N=C3C=CC=CN32)N=C1
",0.3842,0.647748070663,5.262023551401838
"C[C@H]1CC[C@@H](N2CCC[NH+]([C@H]3CC[C@@H](C)C3)CC2)C1
",1.9542,0.8062939829860001,5.036046618880892
"COc1ccccc1C(=O)N(CCc1cccs1)C1CC1
",3.604,0.794995262164,2.047213620432169
"C=CCCCN(C)C(=O)NCc1ccc(N2CCSCC2)cc1
",3.3474,0.602484410382,2.4365362764703384
"O=C([O-])[C@@H]1CCC[NH+](Cc2ccc(F)cc2Cl)C1
",0.0239,0.8665558957430001,4.689819624834524
"COc1cc2c(cc1OC)C[NH+](Cn1nc(-c3ccc(Cl)cc3)n(C)c1=S)CC2
",2.8873900000000003,0.625796618469,3.771977560920885
"COc1ccc(CC(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)cc1
",3.6766,0.85725214205,2.96723689547429
"CCn1c(C[NH+](C)C)nnc1C1CCN(C(=O)c2scnc2C)CC1
",0.72722,0.86484268066,3.4155246427700483
"COc1ccc(C[NH+](C)Cc2ccc(O)cc2O)cc1C
",1.62972,0.7903420174570001,3.5746854181419785
"NC(=O)C[C@H](NS(=O)(=O)c1cccnc1)C1CCCCC1
",1.1842,0.83342070234,2.8285320890047227
"C[NH+](C)[C@@H](CNc1ncnc2sc3c(c12)CCCC3)c1ccccc1Cl
",3.5212,0.687213149947,3.6225024065368654
"CCCCN(CC)C(=O)Cn1cnc2cccc(Br)c2c1=O
",2.8076,0.785055086373,2.3622812386495564
"Cc1c(C(=O)Nc2cc(Cl)ccc2Sc2nccn2C)cnn1-c1ccccc1
",4.97112,0.471043408167,2.345426181947545
"CCNC(=O)N1CCN2NC([C@@H]3[NH+]=c4ccc(OC)cc4=[NH+]3)=C[C@@H]2C1
",-4.4469,0.424620784801,5.081176819634637
"CCc1nc2n(n1)CCC[C@H]2[NH2+]Cc1ccc(F)cc1
",1.5781,0.928886812482,3.8663079909792324
"C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C[NH+](C)C)c1nncn1C
",-0.0689,0.684812992933,3.8301012691931327
"Cc1ccc(/C=C/CC(=O)Nc2cc(-n3nnnc3C)ccc2F)cc1
",3.46024,0.74756328893,2.388934271168443
"CCC(CC)c1nnc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1
",4.1839,0.8354638170890001,3.032218720864532
"C1C[C@H](O[C@H]2CCO[C@]3(CCOC3)C2)C[NH2+]1
",-0.3232,0.729132134929,5.633187495798715
"NC(=O)c1ccccc1C[NH2+]CC1CCCCC1
",1.4292,0.820492611673,3.0037704555777145
"CC(C)C(=O)N1CCC(NC(=O)N[C@H](C)CCc2ccccc2)CC1
",2.9539,0.824768832715,2.4769532081949035
"Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1
",3.16412,0.8155205374950001,1.6662843883584486
"CC(C)[C@@H](C)N(C(=O)N[C@H]1CCOc2ccccc21)C1CC1
",3.7287,0.8942613692110001,3.243720504326971
"CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1
",3.85552,0.7795400489830001,3.2092027440972144
"COc1ccccc1CCNC(=O)c1ccc2c(c1)OCCO2
",2.4389,0.920737979554,1.8356348361196435
"CC(C)(C)[NH2+]CC(=O)NCCc1ccc(F)cc1
",0.8463,0.815184664715,2.8059391308584765
"COc1c(C)cnc(CNC(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)c1C
",3.5903400000000003,0.606948852498,2.358586982782977
"Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)on1
",3.30102,0.761383954253,3.2041803332061694
"O=S1(=O)CCC[C@@H]1CN[C@H]1CCOc2c(Cl)ccc(Cl)c21
",2.9838,0.901565089505,3.949117378596812
"CCOc1ccc(/C=C2\Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)cc1
",4.6530000000000005,0.4277698202800001,2.3258779618380228
"CCN(CC)C(=O)/C(C#N)=C\c1ccc(O[C@H](C)C(=O)[O-])cc1
",0.97918,0.559988833363,3.18369197540684
"O=C(CCSCc1ccccc1)Nc1nc[nH]n1
",2.0667,0.785213887666,2.6533054114781263
"CC(C)c1cccc(C[NH+](C)[C@H](C)c2ccncc2)n1
",2.3759,0.904467887703,4.056800719508772
"COc1cccc(C[NH+]2CCCN(c3nccs3)CC2)c1OC(F)F
",2.0483,0.848771725373,3.989192768634463
"Cc1cc2nc(Oc3ccc(F)cc3Cl)c3ccccc3n2n1
",4.77572,0.508397009685,2.2653285841626456
"CCOC(=O)[C@]1(NCC2CC2)CC(C)(C)OC1(C)C
",2.2654,0.7794313382960001,3.713014168290029
"Cc1ccsc1CN(C)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",4.73902,0.712554888854,2.4827452474289315
"CCS(=O)(=O)[N-]c1ccc(NC(=O)NC2CCCCC2)cc1C
",3.80412,0.829258743426,3.042457080666142
"CSc1ccccc1[C@H](O)[C@@H](C[NH3+])c1ccc(Cl)cc1Cl
",3.7744,0.787942306229,3.61560779805462
"C[C@@H](NCCc1nnc2n1CCC2)c1nc2ccc(Cl)cc2n1C
",2.6577,0.769782962078,3.041729185946167
"Cc1ccc(C(=O)CCC(=O)NC[C@@H](O)c2c(F)cccc2F)cc1
",3.08592,0.7473519205670001,2.5210847418786098
"Cc1cc(NC(=O)CC2=CCCCC2)n([C@H]2CCS(=O)(=O)C2)n1
",2.38012,0.8559253763500001,3.2040243823547314
"CCO[C@H](C)c1noc(CNC(=O)C(=O)N2C[C@@H](C)c3ccccc32)n1
",1.9336,0.8251907625939999,3.544111816862645
"C#CC[C@H](C)OC(=O)c1cccc(NC(=O)OC)c1
",2.4335,0.667379698571,2.7182049730237576
"C[C@H]1CCCCN1C(=O)CSc1nnc2sc3ccccc3n12
",3.4371,0.667625455878,2.8233266556038696
"Cc1ccccc1-c1cccc(C[NH+]2CCC[C@@H](c3ccn[nH]3)C2)c1
",3.34762,0.740589920168,4.044385863293678
"Cc1nnc(CN(C)C(=O)NCCCN(C)c2ccccc2F)n1C
",1.93052,0.781220305455,2.5028525739692853
"COc1ccc2cc([C@@H](C)[NH2+][C@@H](C)CCN3CCOCC3)ccc2c1
",2.5836,0.837630858795,3.5667152811730976
"C[C@@H]1CCCC[NH+]1C[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)COC3)C1
",2.418,0.871712773749,4.331821258832743
"O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",1.946,0.567052674055,4.827345838591764
"CCN1CCN(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(C)c2C)CC1
",3.64724,0.427170554175,2.7030201979306785
"Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@@H](C)C(=O)c3ccccc3)c(=O)c12
",4.4626199999999985,0.465136886359,2.65224262401954
"CC1CC[NH+]([C@H](CNC(=O)Cc2ccccc2F)c2cccs2)CC1
",2.602,0.81248232284,3.811446614788308
"C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1nnc(-c2ccccc2)o1
",2.9554,0.637964680033,2.6598721096804567
"[NH3+][C@@H](c1ccccc1)c1n[nH]c(-c2ccccc2)n1
",1.803,0.750162755059,3.0483509155427764
"C[C@H]1CN(CCCCNC(=O)C(C)(C)c2ccccc2F)C[C@H](C)O1
",3.1089,0.7586542866930001,3.094863274484135
"N#Cc1ccnc(N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)c1
",2.46588,0.843333105227,2.393902913880129
"OC[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1CO
",-0.2354,0.602677628082,4.645104362483508
"CCC(=O)Nc1ccc(Cl)c(NCc2csc(COC)n2)c1
",3.9035,0.776097069517,2.2308345234398583
"Cc1nn(C)c2c1nc(CCCl)n2CCCS(C)(=O)=O
",1.29422,0.761226944028,2.9518055389811804
"CCCCCS(=O)(=O)CC(=O)N1CCNC(=O)C1
",-0.4502,0.6915738590549999,2.4819080476559647
"Cc1c(CNc2ccc(OC(F)F)cn2)cnn1C
",2.33702,0.904975710668,2.469074197515809
"CCCCCOc1ccccc1[C@@H]1NC(=O)c2ccccc2N1
",4.1097,0.759690641616,2.579710811746235
"CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)COC)cc21
",2.4331,0.90443835609,2.3192518608859203
"NC(=O)c1cc(NC(=O)[C@H]2SCCc3ccccc32)c(F)cc1F
",3.0328,0.8855760551690001,3.031450685471949
"CC[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)c1cccc(C)n1
",3.01112,0.912652664643,3.920103985781236
"C[C@H]1CCCC[C@H]1N(C)C(=O)C[NH+](C)[C@@H](C)c1ccncc1
",1.6944,0.906022261099,4.425144119810903
"O=C(CSc1nnnn1Cc1cccs1)c1c[nH]c(C(=O)N2CCCC2)c1
",2.322,0.481854096572,2.6095466044865123
"Cc1ccc(/C(=N\CCc2cnc[nH]2)C2C(=O)NC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1
",3.66792,0.401011112647,3.390671607806018
"Cc1noc(C)c1C[NH2+][C@@H]1CCO[C@@H](C(C)C)C1
",1.55844,0.8937712211409999,4.474722394065293
"C[C@H]1CCC[C@H](Oc2nc(C(F)(F)F)ccc2C[NH3+])C1
",2.7998,0.924038605285,3.8471980921361446
"CC[NH+](CC(C)C)[C@H](C)C(=O)Nc1ccc(Cl)cc1N
",1.81,0.706507107595,4.0176148911861524
"CNC(=O)[C@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)COC)CCO1
",2.0252,0.809709743925,3.02243121945747
"CC[NH+](Cc1cccc(OC)c1O)[C@@H](C)C(C)C
",1.8501,0.815321887328,4.08681697098837
"C=C(C)CCC[C@H]([NH3+])CCC
",2.1434,0.572683712201,4.137838155227199
"Nc1ncnc(SCc2nc(-c3ccccc3)cs2)n1
",2.8696,0.740884302169,2.3602946741398068
"COc1ccc(-n2nnnc2CNS(=O)(=O)c2ccc(C)cc2)cc1
",1.45782,0.722405627489,2.029270954486502
"COc1c(C(C)C)cc(NC(=O)c2ccccc2C(=O)[O-])cc1C(C)C
",3.5578,0.839551330104,2.5578079510021223
"O=C(NCCn1cccc1)Nc1ncc(Cc2ccc(F)cc2F)s1
",3.6353,0.6850743584450001,2.518349313099719
"C[C@H](O)c1ccc(-c2ccc(CNn3c(-c4ccccc4)n[nH]c3=S)o2)cc1
",4.66469,0.397434823622,2.934276427547834
"Cc1nc(-n2cnnc2[S@](C)=O)c2c3c(sc2n1)CCC3
",1.80652,0.725027258646,3.566385922120759
"Cc1oc(-c2cccs2)nc1CC(=O)N1CCNC(=O)[C@H]1C
",1.60092,0.940431306476,3.0448869740118223
"COc1ccc(F)cc1C(=O)COC(=O)c1csc(-c2ccc(C)cc2)n1
",4.30592,0.448066156239,2.0810409415951074
"C[C@H](Oc1ccccc1)C(=O)Nc1nn(C)c2c1[C@@H](c1cccs1)CC(=O)N2
",3.3617,0.6794043769529999,3.462112743505272
"C#CCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
",2.8777,0.511452345266,2.5339024449733842
"O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N1CCCCC1
",3.9258,0.8808731758920001,2.4105576781061155
"CCc1c(C)nn(C(=O)c2cccnc2)c1O
",1.54302,0.858775574835,2.517959216865105
"Cc1cc(=O)n(CC(=O)Nc2cccc(C)c2C)c(-c2cccc(Cl)c2)n1
",4.12766,0.710501044321,2.108954884914945
"CCC(=O)c1ccn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c1
",1.7524,0.7840178125280001,3.097435929247859
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)C(C)C
",2.3309,0.837631148441,2.6748460637907563
"CSC[C@@](C)(O)CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C
",3.0409,0.8520843727590001,3.209433951832453
"CC(=O)Nc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
",3.2053,0.71637407777,1.8487813255990757
"CCCc1nc2nc(C)c([N-]S(=O)(=O)c3cccs3)c([O-])n2n1
",1.91442,0.6975170937369999,3.864697946050757
"CC(C)n1nccc1NC(=O)c1ccn(-c2ccccc2F)n1
",3.0411,0.795852069323,2.341246045163184
"O=C(NCC1CCN(C(=O)c2cnccn2)CC1)Oc1ccccc1
",2.1174,0.924981216237,2.1578742077256408
"O=C(Nc1cccc2cccnc12)c1nc(Cl)c(Cl)c(Cl)c1Cl
",5.4957,0.574727616281,2.2965907345122965
"CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1
",2.8009,0.580844190871,2.1509827495755225
"O=C(c1ccccc1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1cccc(Cl)c1
",3.2279,0.816898648408,2.9578675344601155
"C[C@H](C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21)N1C(=O)CSC1=O
",2.7522,0.7985179510770001,3.694542473339042
"O=C(N[C@H]1CC[NH+]2CCCC[C@H]12)N1CCN(C(=O)c2ccccc2O)CC1
",0.0693,0.705465331815,4.192243346280288
"O=C(Nc1ccc(CC(=O)N2CCCCC2)cc1)c1ccc(N2CCCOC2=O)cc1
",3.8406,0.7706400814409999,2.1268898574485515
"C[NH+]1CCN(Cc2noc(-c3c[nH]nc3C3CCCCC3)n2)CC1
",0.8377,0.8819607326790001,3.8643688819965183
"Cc1cccc(NC(=O)N2CCO[C@H](CO)C2)c1
",1.22002,0.8392908233499999,2.4618551484949847
"C[C@H]1CC[C@@H]([C@@H](Cc2ccccc2)C(=O)[O-])C[C@@H]1C
",2.6675,0.8304800413969999,3.6582579190492797
"C[C@H]1Cc2ccccc2N1CCNC(=O)N1CC[C@](O)(C(F)(F)F)C1
",2.1463,0.8746899245980001,3.4377803313403223
"NC(=S)[C@@H]1CN(c2snc3ccccc23)CCO1
",1.7876,0.855502302853,3.389765538331392
"Cc1ccc2oc(=O)cc(CNC(=O)COc3c(F)c(F)c(F)c(F)c3F)c2c1
",3.49212,0.294316723206,2.501206498931157
"Cc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCC1
",3.23212,0.8211818116259999,1.9539459274009128
"CCOC1CCN(C(=O)NC[C@H]2CCC[NH+]2C)CC1
",-0.126,0.771088463253,4.336439911597896
"COC(=O)[C@@H](C)NC(=O)c1ccc(F)cc1NC(=O)c1cc(C)sc1C
",3.0476400000000003,0.7745452678910001,2.647653659284119
"CCOC(=O)C1(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)CCCCC1
",3.635,0.7346610451960001,2.6503685123762004
"C[C@@H]1CCN(C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C[C@@H]1O
",0.333,0.661357265834,4.143528618223089
"O=C(C[C@@H]1C(=O)Nc2nc(-c3ccc(Cl)cc3)nn21)Nc1ccccc1Cl
",3.7739,0.674801057946,3.0136118499401974
"Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c(Cl)c1
",4.88652,0.7050472566339999,1.7943318006455369
"O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCO1
",4.2498,0.8796307511660001,2.3151014281061157
"O=C(Cc1ccccc1)NCCNc1ccc(-n2cccn2)nn1
",1.4331,0.649518934493,2.214568448627072
"c1cc(C[NH+]2CCC[C@H](c3cn[nH]c3)C2)cc(-c2ccncc2)c1
",2.4342,0.775586506881,4.2283910797557045
"O[C@H]1CCCC[C@H](Cc2cc(F)cc(Br)c2)C1
",4.0719,0.786239051918,2.9416277422216273
"CC[C@@H]([NH2+]Cc1scnc1C)c1cc(C)ccc1OC
",2.9832400000000003,0.879492578603,3.757782877299807
"COCCCn1cc(C(=O)Nc2ccc(Cl)cc2)c2nn(-c3ccccc3)c(=O)c-2c1
",4.081,0.426200947046,2.3110464866620326
"C[C@@H](Cc1cccs1)NC(=O)c1cc[nH+]cc1[O-]
",0.9968,0.90545440089,4.210724831752901
"Cc1cccc([C@H]2CCCN2C(=O)C2=CCCCO2)c1C
",3.66124,0.8074265028409999,2.9934966913515293
"Cc1ccc(/C=C/CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1
",4.41812,0.669925177989,2.225588874079044
"CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccco3)[NH+]3CCCC3)ccc21
",0.8144,0.625044343683,3.954626440527576
"Cc1cccc(NC(=O)NCC(=O)N(C)CC[NH+](C)C)c1
",-0.28058,0.6986109987129999,2.9770177095009953
"CC[S@](=O)[C@H](C)C(=O)N(C)Cc1ccccc1C
",2.11052,0.8223764693699999,3.1725554325268317
"COC[C@H](Nc1cncc(Br)c1)c1ccc(C)o1
",3.54512,0.8954947961149999,3.057380940350188
"C[C@H]1CCCN(C(=O)N2CCCC2)[C@@H]1C[NH3+]
",0.5446,0.7106599382459999,3.738894828037095
"CC(C)[C@H](C(=O)[O-])n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O
",2.3116,0.529149166127,3.3647893138068734
"COc1ccc([C@@H]2CC([O-])=C/C(=N\C3Cc4ccccc4C3)C2)cc1OC
",3.4338,0.819838827438,3.5346390919289776
"COc1cccc2c1OC[C@@H](NC(=O)N1CCC[C@@H]([NH+]3CCCC3)C1)C2
",0.8514,0.8535937199760001,4.326533413002625
"O=C(Nc1nc2c(s1)CN(C(=O)Cc1cccs1)CC2)c1ccccn1
",2.9793,0.742916933652,2.4278956837956454
"CCCC[NH+](C)CC1CCN(C(=O)N[C@@H](C)c2nnc3ccccn23)CC1
",1.5267,0.780722547375,4.011574772069244
"CC[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1
",3.7579,0.7609324376809999,3.077377026753662
"Cc1cc(F)ccc1C[NH2+]C[C@H](O)C[NH+](C)C
",-1.29708,0.602337200067,4.8345569437298135
"CN(C)c1ccc(C(=O)NCc2cc(-c3ccncc3)n(C3CCCC3)n2)cc1
",4.0562,0.665386113072,2.3921885478948504
"N#Cc1cc(Cl)nc(NNC(=O)CCc2ccc(Cl)cc2)c1
",3.33598,0.637044335665,2.3410298087996595
"COc1ccc([C@@H](C)CCNC(=O)c2cccc(-c3nnc(C)o3)c2)cc1
",3.97722,0.661414183385,2.55309956222791
"CCC(C)(C)NC(=O)c1ccc(NCC(=O)N2[C@H](C)CCC[C@H]2C)cc1Cl
",4.4598,0.7171026240360001,3.143854021586848
"CCCN(C(=O)c1ccc2c(c1)C(=O)N(C)C2=O)[C@@H]1CCc2ccccc2C1
",3.3221,0.7556164210840001,2.7680457665070453
"COC[C@H](NC(=O)N1CCCc2ccccc2C1)c1ccc(F)c(F)c1
",3.8103,0.8732545386470001,2.6799826643331226
"CO[C@@H](CNC(=O)N1CCC[C@@H]([NH+](C)C)C1)c1ccccc1
",0.6926,0.855568771694,3.863245094490905
"Cc1oc(-c2ccsc2)nc1CN(C)[C@@H](C)c1cccnc1
",4.2995199999999985,0.675056156039,2.9822857687654563
"C[NH+](CCCNC(=O)N[C@@H]1CCC[C@@H]1CO)C1CCCCC1
",0.6841,0.5317848653580001,4.378925103421077
"Cc1cccc(/C=N\NC(=O)c2cc(Br)ccc2OC(C)C)n1
",3.70362,0.621569171706,2.3116029941276803
"O=C(C[NH+]1CCN(c2ncnc3sccc23)CC1)N1CCCC1
",0.0186,0.885362314999,3.5698886417521134
"Cc1cc(CN(C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)no1
",1.89342,0.8350565217560001,3.403606720232891
"Cc1[nH]ncc1C(=O)N1CCCN(c2nccs2)CC1
",1.52712,0.919605215404,2.404315530139449
"CN(CCc1ccccc1)C(=O)Nc1ccc(OCC2CCOCC2)cc1
",4.1984,0.765393217004,2.0535814632985865
"O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@H](COc2ccccc2F)C1
",3.7351,0.363495838398,3.0591912402654517
"CN(C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1
",4.6522,0.499882767114,2.329745344955384
"O[C@H]1CCC[NH+](Cc2ccn(-c3ccc(F)cc3)n2)C1
",0.551,0.876328792102,4.24408819582556
"CC(C)CCO[C@@H]1CCN(CN2C(=O)C(C)(C)C2(C)C)C1
",2.7279,0.703100854508,3.485092021021858
"COC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1C)C(N)=O
",0.13332,0.5810324662290001,2.600332073857965
"CCOc1ccc(Cl)cc1NC(=O)c1ccc(-n2cnnn2)cc1
",2.9667,0.7623515288959999,1.9784776200435288
"COCCNC(=O)NC(=O)CN1CCCc2c(C(=O)NC(C)C)cccc21
",1.0496,0.626328792781,2.3494293464534053
"O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@H]1C[C@@H](c2cccc(OCc3ccccc3)c2)[NH+]=N1
",-0.7215,0.349917747647,4.534941432623776
"CCOc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(N)=O
",2.6664,0.707317761702,1.9889820054074097
"Cc1c(CNCCc2c[nH]c3ccccc23)cc(C#N)n1C
",3.0188,0.702559998061,2.462259620923021
"O=C(Nc1nccs1)[C@H]1CCCN1C(=O)CCCc1cccs1
",3.157,0.859126231931,2.7393135671997366
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@H]1C[C@H]1c1ccc(F)cc1
",1.8332,0.8344041823980001,4.104235234864976
"CC(C)C(=O)Nc1ccc(F)c(NC(=O)C2CC2)c1
",2.7687,0.8731201825499999,1.7595095770086786
"CCC[C@H](C)C[NH+]1CC(n2cc(C(=O)[O-])nn2)C1
",-1.4826,0.7090557900309999,4.810595733959938
"COc1ccc(C(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)c(OC)c1
",1.60122,0.718297730481,2.2930402636715392
"CC1(C)CCSC[C@H]1[NH2+]Cc1cccc(S(N)(=O)=O)c1
",0.9291,0.880452907384,4.063323481695411
"O=C(N[C@H]1CCOc2ccccc21)N1C[C@H]2CCCC[C@@H]2C1
",3.3418,0.848067144412,3.194778729794706
"CC(=O)N1CCN(c2cnccn2)C[C@@H]1c1ccccc1
",1.8864,0.8489811729469999,2.651084144062752
"CCS[C@@H]1CC[C@H](N(C)c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1
",2.7131,0.607503529088,3.7550282496753375
"COC(=O)C1(NC(=O)Cc2c(C)noc2C)CCCCCC1
",2.21614,0.6828955292059999,2.4757856522687227
"C[C@H](c1ccccn1)[C@@H](Br)[C@@H]1CCCO1
",3.1276,0.776733640425,3.610759654202562
"CCCCN(C)C(=O)Cn1c([S-])nnc1-c1cccc(C)c1
",2.41782,0.767925191904,2.778691831335559
"O=C(CS(=O)(=O)Cc1ccccc1F)N1CCC[C@@H]1c1cccs1
",3.1657,0.804129542556,2.7905175491175225
"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1oc(C)nc1C
",1.7102400000000002,0.93655865929,3.44304551794866
"C[C@@H](O)CC[NH+](C)Cc1ccc(F)c(-c2cccs2)c1
",2.3398,0.840599171452,4.068030939288993
"O=C([O-])c1c(F)cccc1[N-]S(=O)(=O)C(F)(F)F
",1.044,0.7867817563770001,3.924917098232717
"COc1ccccc1-n1cc(-c2ccnc(N(C)Cc3cc(C)[nH]n3)n2)cn1
",3.00582,0.551774056098,2.7269682284233467
"O=C(Cn1ccc([N+](=O)[O-])n1)NC[C@H]1Cc2ccccc2O1
",0.9112,0.663313339401,2.8907758786555657
"O=C(/C=C/c1cc(Br)ccc1F)NC1COC1
",2.1164,0.871776140201,2.3930875311040603
"C[C@@H](CS(C)(=O)=O)N[C@H](C)C[C@@H]1CCC[NH2+]1
",-0.4865,0.6939932178630001,5.0170801985823985
"O=C(NCc1nncn1CCc1ccccc1)c1cccc(-n2cnnc2)c1
",2.0315,0.537832469738,2.448394755042644
"C[C@@H]1CCc2c(sc3nc(CCN(C)CCC#N)nc(N)c23)C1
",2.78628,0.906761446926,3.2226336131239623
"C[C@](O)(c1cccs1)[C@]1(C[NH3+])CCOC1
",0.6042,0.8108021580589999,4.644838372591582
"Fc1ccccc1CCn1c(CCl)nc2cccnc21
",3.5519,0.67135399991,2.1831208351792366
"Cc1csc(NC(=O)NC[C@H](C)[NH+](C)C2CC2)n1
",0.63862,0.7479045302349999,4.239506080093551
"[NH3+][C@H](Cc1cccc(F)c1)c1ccc(Cl)c2ccccc12
",4.158,0.723019702537,2.913110537505375
"C=CCOc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1OC
",2.6481,0.791353671537,2.8768624642716905
"COc1ccc2oc([C@@H](C)NC(=O)C[C@@H](O)c3ccccc3)c(C)c2c1
",4.05072,0.675621051271,2.9551097093810856
"Cc1cnc(C(=O)Nc2cc(Br)c(=O)n(C)c2)cn1
",1.49852,0.917293320269,2.4867276417493684
"CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccc(C(F)(F)F)nc1[O-]
",-1.255,0.742964882377,4.314673111791222
"NC1=[NH+]C[C@@H]([C@@H]2CCCOC2)N1c1cccc(Cl)c1
",0.3505,0.840497379243,4.073858512996498
"CC[C@H]([NH2+][C@@H](C)c1ccccc1C)[C@@H]1CCCO1
",2.57702,0.849253538734,4.141141929821582
"O=C(NC1CCCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
",3.0511,0.812844744041,2.4798383635971604
"C[C@@H]1C[C@H]1c1ccc(CCC(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)o1
",0.9177,0.7764693466329999,3.5652969877867777
"O=C([O-])c1nc2cc3c(cc2[nH]1)OCO3
",-0.3449,0.712087876391,2.928164245816438
"COc1cccc(NC(=O)Nc2onc3c2CSC3)c1OC
",3.0826,0.8888792733769999,2.696485994549393
"C=C(C)CN(CC)C(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)o1
",3.54322,0.555604179182,3.211286799937148
"CC[C@@H](O)c1ccn(CC(=O)NCC2CC2)c1
",1.4577,0.793175777191,3.065728081565151
"CCOC(=O)c1c(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)n[nH]c1CC
",0.3707,0.6888984568909999,3.774973937546523
"CCCCS(=O)(=O)Nc1cccc(C(=O)OC)c1
",2.015,0.8072846202689999,1.8549372470280208
"N#Cc1ccc(Cl)c(NC(=O)C(=O)N2CC[C@@H](O)C2)c1
",0.74338,0.75966567511,2.7390420830940134
"O=C([O-])c1c(F)cccc1Oc1cccc(Cl)c1
",2.6349,0.854273169434,2.3075981952226834
"Cc1c(C(=O)Nc2ccc(OC3CCCC3)cc2)cnn1C(C)C
",4.34612,0.850952297996,2.1929656094198826
"CC[NH2+]C1CCC(N(C)C(=O)N(C)C)CC1
",0.4943,0.765547213492,3.8142590299100494
"Cc1ccc(C2([NH+](C)C)CCC(=O)CC2)cc1
",1.47792,0.827284074968,3.4784315572906386
"CSC(C)(C)CNC(=O)[C@H](C)n1c([S-])nnc1-c1cccs1
",2.7312,0.8035025059049999,3.933242581952269
"Cc1ccc2oc(C(=O)N3CCOC[C@H]3CC(C)C)cc2c1
",3.62832,0.846675781368,2.8634978921259666
"CCOc1ccc(NC(=O)CSCc2cc(O)n[nH]2)cc1
",2.3859,0.731202354402,2.4913336204321688
"C[C@@H]1OCCN(Cc2ccc(N(C)CCC#N)cc2)[C@H]1C
",2.64568,0.831501696916,3.3028798297050264
"CC[C@@H](C(=O)[O-])[NH+]1CCc2ccc(N)cc2C1
",-1.2617,0.6768330070909999,4.933479644840285
"C/C(=N/NC(=O)CNc1c(C)cccc1C)c1ccc(Cl)cc1
",3.90914,0.623830597174,2.0268287152815265
"COc1ccc(Br)c(C[C@]2(C(C)C)CCC[NH2+]2)c1
",2.7522,0.903733156148,4.021912650757429
"O=S(=O)([O-])c1cccc(/N=N\c2ccc3c(O)cccc3c2O)c1
",3.5705,0.542206781778,2.9155354446329564
"COc1cc(OC)c2cc(CCC[NH3+])[nH]c2c1
",1.3596,0.830532018652,2.9691838895328644
"CSc1nc(/N=C/C(C(=O)C(F)(F)F)=C(/[O-])c2cccs2)nc(N(C)C)n1
",2.3263,0.309104698039,3.717076225273217
"C[C@@H](C(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1)[NH+](C)C
",0.7717,0.8780711388200001,3.8924633451793187
"COC(=O)c1c(C)cccc1S(=O)(=O)[N-]c1cccc(OC)c1
",3.18432,0.7727412245149999,3.02451339934746
"C[C@@H](C(=O)OCc1nccn1C)c1cccc(F)c1
",2.4061,0.794851811418,2.651561012992497
"CS[C@H]1CC[C@H](NC(=O)NCC2(O)CCCCCC2)C1
",2.655,0.696979855215,3.4267274112380965
"O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CC1
",4.2768,0.597661929981,2.161802342604462
"C[C@@H](c1cccnc1)N1CCN(Cc2ccc(Br)s2)CC1
",3.7844,0.796393654254,2.7086319372531658
"O=C([O-])[C@H]1CCCN1C(=S)Nc1ccccc1
",0.5977,0.792415257508,2.8643494604522233
"C[NH2+]C[C@H](C)C(=O)N1[C@H](C(C)C)SC[C@H]1C(=O)[O-]
",-1.5083,0.700367278295,5.2301799966358695
"CCOc1ccc(Br)cc1S(=O)(=O)n1c(C)nc2ccccc21
",3.74292,0.655872342405,2.2255275133584487
"[NH3+][C@@H]1CC[C@@]2(CCN(C(=O)OCc3ccccc3)C2)C1
",1.8097,0.900846096134,3.971398693800621
"O=C(CS(=O)(=O)Cc1ccc(C(=O)N2CCCC2)cc1)Nc1ccccc1
",2.4761,0.826023546662,1.9295980897101472
"CC[C@@H](C)Oc1cccc(NC(=O)C[NH+](C)C)c1
",0.9469,0.801798392196,3.430238748088668
"O=C1C[C@]2(CC[NH+](Cc3cccc(-c4ccccc4)c3)C2)C(=O)N1
",1.1751,0.8445608608600002,4.4167189308948425
"CCN(CC)C(=O)CCC(=O)N[C@H]1CCc2cc(Cl)ccc21
",3.0921,0.863759409192,2.6164723297454597
"COC(=O)c1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)s1
",3.3295,0.7731256350139999,2.95222305004401
"Cc1nn(Cc2ccc(Br)cc2)c(C)c1N=C=S
",4.04504,0.6074898186159999,2.579965887530376
"C#CCNC(=O)NCc1ccccc1CC
",1.6814,0.7446487725929999,2.1286038599637163
"COCc1ccccc1C(=O)N(C)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",2.1525,0.8664438449040001,3.843836765229348
"COc1ccc(-c2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1O
",3.1446,0.887599669477,2.0359181848845034
"Cc1ccc([C@H](C)NC(=O)NCc2cccc([N+](=O)[O-])c2)cc1F
",3.60272,0.6319582148430001,2.429650560224061
"C[C@@H](OC(=O)CCN1CCCC1=O)c1cccc(C#N)c1
",2.17498,0.7802597231880001,2.7638423888743446
"COc1ccc(-c2cc(C(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)n(C)n2)cc1
",3.0377,0.8438410740979999,4.01348103839643
"Cc1ccc(CNC(=O)[C@H]2CCC[NH2+][C@H]2C)cc1
",0.97312,0.8331302142479999,3.6856882945177833
"Cc1nccn1-c1ccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cn1
",1.48802,0.902231097917,3.238088477945752
"C[C@H](N[C@H](C)c1ccc(N2CCOC2=O)cc1)c1c(F)cccc1Cl
",4.8475,0.790393084463,3.0636204460082634
"C#CC[C@@H](OC(=O)c1cnc(OCC)c(Cl)c1)C1CC1
",3.0924,0.5898039407410001,3.2607475376394675
"Cc1nn(C)cc1NCc1ccnn1C1CCCC1
",2.65222,0.914595965189,2.6670422302378025
"COC(CN(C)c1c[nH]c(=O)[nH]c1=O)OC
",-0.8817,0.670737545793,3.037183895741892
"CCCCN1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O
",3.8948,0.379708229323,3.37725709765383
"Cc1cc(NC(=O)CN(C)c2ccccc2[N+](=O)[O-])n(C)n1
",1.71162,0.67540679213,2.3371895110329106
"Cc1ccc(N[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1I
",4.08712,0.712221610713,2.639186744401925
"CCCc1nc(C)c(C(=O)N[C@H](C(N)=O)[C@H](C)CC)s1
",2.03382,0.811097777239,3.065814600910389
"COC(=O)[C@@H](NC[C@H]1CCCO1)c1ccccc1Cl
",2.3227,0.843890090684,2.887311706469692
"O=C([O-])c1cc(Br)cn(Cc2cccc(F)c2)c1=O
",1.1617,0.86150471247,2.5525021979623883
"COc1ccc(Cl)cc1C(=O)NNC(=O)NCc1ccc(Cl)cc1
",3.1462,0.715863535474,1.8701404962977095
"Cn1nnc2c(N3CCN(CC(=O)NCc4ccccc4Cl)CC3)ncnc21
",0.8501,0.68895090581,2.382014382269501
"Cc1nc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)c2cc[nH]c2n1
",1.41552,0.871847684084,3.614007195682032
"Cc1ccc(C)c(-n2ccnc2SCC(=O)NCc2ccccn2)c1
",3.29264,0.679831666318,2.1932512361766427
"C[NH+](C)CCC1CCN(c2ncccc2C#N)CC1
",0.70428,0.880768964464,3.2885976614732355
"Cc1nc2ncnn2c(C)c1CCC(=O)N(Cc1ccc(C(C)C)cc1)C1CC1
",3.98834,0.58950030491,2.4958495369058418
"CN(C(=O)CN1CCCS1(=O)=O)[C@H]1CCc2ccccc21
",1.1678,0.8525443441480001,3.102669507518412
"CC(C)(C)c1nc(C[NH+]2CCN(c3nnnn3-c3ccccc3)CC2)cs1
",1.3214,0.743288999869,3.6196573227847684
"C[C@@H]1OCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
",2.5483,0.8458294510259999,3.0616141729998763
"CCCc1cc(NC(=O)NCCc2sc(C)nc2C)n(C)n1
",2.81014,0.8535678500049999,2.6177836346142467
"CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C
",2.7174400000000003,0.636567448765,2.2716982353648323
"COc1ccc(CCNC(=O)c2n[nH]c3cc(Cl)ccc23)cc1OC
",3.2060000000000004,0.697551038339,2.0520332513445734
"CC(C)N1C[C@H](CC[NH3+])C(c2ccccc2)(c2ccccc2)C1=O
",2.4715,0.902016524701,3.4282652866740837
"O=C(Cc1cccc(F)c1F)NCc1nc2ccccc2s1
",3.4334,0.783952306746,2.069925554988954
"C=CCN1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",-0.6381,0.659836825749,4.298459803318982
"COc1ccc(-n2nc(-c3ccccc3)n(CC(=O)N(C)CC(C)C)c2=O)cc1
",2.824,0.613758192008,2.282661502717806
"COc1ccc(Cn2c(NC3CCN(C(=O)OC(C)(C)C)CC3)[nH+]c3ccccc32)cc1
",4.3237,0.618436439191,2.986318800722227
"CS[C@@H](C)c1cccc(NC(=O)c2cc(C#N)cn2C)c1
",3.5730800000000005,0.915633780749,3.0192302457281865
"CC(C)(C)c1nnc(SCC(=O)N2CCCC2)n1N
",1.0039,0.670687462273,2.3605865174890153
"Cc1cc(C)cc(C(=O)NCC(=O)N[C@H](C)[C@@H]2CCCO2)c1
",1.71694,0.8769116303560001,2.863375737618268
"O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCC(COCc2ccccc2)CC1
",3.3566,0.639254323737,2.75978134768938
"O=C([O-])C1=C[C@@H]2C=C[C@H]1[C@H]1C=C[C@H]21
",0.2807,0.546855125135,5.865846358181558
"CN(C)C(=O)c1c[nH]nc1[C@H]1CCC[NH+]1Cc1ccnc2ccccc12
",1.5797,0.7575143739139999,4.430492765229347
"COC[C@@H](C)N1CCN(C(=O)Cc2c[nH]c3cc(F)ccc23)CC1
",2.0286,0.915145621969,2.7319361011537207
"COCc1cc(CNC(=O)N2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)ccc1F
",0.6857,0.6635396296,4.3765644713091065
"CCOc1cc2c(cc1CN1CCC[C@@H](c3nc(C)c(C)c(=O)[nH]3)C1)OCO2
",2.89374,0.845945911542,3.114880615582021
"CCc1nn(C)cc1CNC(=O)c1cc2ccc(C)cc2nc1C
",3.07754,0.7931330550519999,2.4025499107638417
"C[C@@H]1C[C@@H](N(C)C(=O)c2cc(CCc3ccccc3)ccc2O)CC[NH+]1C
",2.315,0.853124965659,3.9530821036767385
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1cccn1CCC(C)C)CC2
",1.237,0.824727195184,5.428803313570991
"O=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1C(F)(F)F
",4.4031,0.557890549945,2.0683284283425856
"O=C1[C@@H]2CS[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)N1c1ccccc1
",3.1776,0.472696163922,3.125153255170932
"COc1ccc(C(=O)N(C)Cc2ccc(Br)o2)cc1OC
",3.3315,0.811602759956,2.0172666973552467
"Cc1ccc(C#N)cc1NC(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",0.8589,0.8851944375730001,3.54862365733146
"Cc1cc(C)c(NC(=O)CS(=O)(=O)Cc2ccc(OC(F)F)cc2)c(C)c1
",3.76676,0.749272838262,2.259051567738972
"CC[C@H](C)CN(CC)S(=O)(=O)c1ccc(N)nc1
",1.7205,0.8610187040870001,2.81779734306512
"COc1ccccc1/C=C/C(=O)NCCc1c[nH]c2ccc(Cl)cc12
",4.202,0.625857247473,2.1232666207920268
"COc1cccc(CCNc2ncnc3c2oc2ccccc23)c1
",4.0392,0.579626093642,2.147631070512229
"COC[C@@H]1CCCN1C(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
",2.3363,0.920465813843,2.6427134732638216
"CCCC(=O)Nc1nn2c(-c3ccc(OC)cc3)nnc2s1
",2.6,0.7798414457709999,2.1994464341098343
"CCCCn1nc(C)c(CN2CCNC(=O)[C@@H]2CC)c1Cl
",2.35542,0.877821746338,3.058722818672483
"O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O
",1.4807,0.6391176013059999,3.2059096548185453
"O=C(NCCOc1ccccc1-c1ccccc1)c1ccc2[nH]nnc2c1
",3.4337,0.50685673871,2.212572115684175
"Cc1nc(CC[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cs1
",2.77372,0.902523957573,3.4686565302636816
"C[C@H](Nc1ccccc1[N+](=O)[O-])[C@@H](C)CO
",2.0236,0.595218964594,2.9475514291104403
"Cc1ccc(CC(=O)NNc2ccc(C)c(Cl)c2)cc1O
",3.34824,0.745067446732,2.0790682888671816
"C[C@H](NC(=O)NCc1ccnc(OC2CCC2)c1)c1nnc2ccccn12
",2.616,0.697303879283,2.962015423289925
"NC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1
",2.9744,0.594969964436,2.1600135062011248
"Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(C(=O)N(C)C)c1
",2.37374,0.866740093778,1.865331764653261
"Cc1nc(CNC(=O)NCC(C2CC2)C2CC2)oc1C
",2.52684,0.837994345426,2.6929331380487813
"Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)Oc3cccnc3)CCO2)n1
",0.8755200000000001,0.913252998678,3.607912559229032
"Cc1cc(C(=O)N2CCN(C)CC2)[nH]n1
",0.10572,0.7311975615459999,2.3999748770456755
"O=C(CCc1cccc(Cl)c1)Nc1c(F)cc(F)cc1F
",4.3286,0.856866728303,1.8907009148618776
"C[C@@H]1CCN(C(=O)[C@@H]2CCO[C@@H]2C)C[C@H]1n1cc[nH+]c1
",1.1367,0.8246246028149999,5.0217309430955615
"Cc1cc(S(=O)(=O)N(C)CCC(C)C)sc1Br
",3.4856199999999995,0.804662988136,2.6645942042181776
"Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OCC(=O)N2
",2.73332,0.630885342119,2.699860136309717
"CC(=O)NCCc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH+](C)C2)s1
",-0.3703,0.643410023032,4.183939635277982
"CCC(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1C
",4.46014,0.741990720556,2.0351950693455656
"CCCC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccc(C(F)(F)F)cc1
",4.35918,0.8436235436830001,3.9650840102700875
"CCc1nc(CNC(=O)[C@H]2C[C@H]2C)cs1
",1.9777,0.8539081867939999,3.011247351417632
"CCCn1nc(C)c2c(C(=O)[O-])cc(C)nc21
",0.8216399999999999,0.797731118672,2.8065204279944016
"CC(C)C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccccc2[nH]1
",3.4836,0.664393603127,2.62462903275738
"C[C@@H]([NH3+])c1cc(F)ccc1OC[C@@H]1Cc2ccccc2S1
",3.2244,0.926746925513,3.689669203890164
"CCC(=O)N1CCN(C(=O)c2cc(C(C)C)no2)CC1
",1.4924,0.848664759162,2.297970340845984
"CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NC3CCCCC3)C(C)C)ccc21
",2.7375,0.714492003501,2.80479693683642
"C[C@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1
",-1.1284,0.6432352820080001,2.8428355386589437
"Cc1nn(C)c2c1[nH]c(=S)n2CCCOc1ccccc1
",3.20991,0.572538240994,2.5392297742783243
"N#Cc1nccn1CCC[C@@H]1CCC[NH2+]1
",0.26078,0.784602806689,4.758734791121877
"CC(=O)Nc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1
",3.72682,0.7115299336049999,1.9422382455242264
"CCCN(c1ccccc1C(N)=S)C1CC1
",2.6996,0.7907653618520001,2.2496201536700102
"COc1cccc(O[C@H]2O[C@@H]3COC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2NC(C)=O)c1
",0.816,0.8263221571539999,3.759244682302551
"COC(=O)N1CCC(NC(=O)N[C@H]2CCCc3ccc(F)cc32)CC1
",2.7331,0.8580613792039999,2.735074350432948
"COC(=O)c1ccc(/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1
",4.66948,0.456709492444,2.2428214663335257
"COC(=O)CC(=O)c1cc(Cl)cc(Cl)c1
",2.7392,0.465806916041,2.032181964957763
"CC[C@H](c1ccc(F)cc1F)S(=O)(=O)c1ncc[nH]1
",2.6129,0.936574791021,3.4928786416628097
"Fc1ccc(-c2nnc(CN3CCc4c(F)ccc(F)c4C3)o2)cc1
",3.7122,0.705307877472,2.369745466945874
"N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccccn2c1=O
",2.00278,0.8395271642450001,2.6691390976963127
"CN(C)c1ccc(N2CN=C3SCC(=O)N3C2)cc1
",1.419,0.827216105403,2.8126002255758
"C[C@@H]1OCC[C@H]1C(=O)N1CCCCC[C@@H]1c1cccn1C
",2.8938,0.832292818489,3.5758405315016555
"CCC(CC)[NH2+]CCc1csc(C(C)(C)C)n1
",2.7351,0.827732200745,3.879239157091392
"N#C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)C1
",0.7230800000000001,0.746576158346,2.7372736475844626
"c1ccc(-c2cnc(C[NH+]3CCC[C@@H]3CN3CCOCC3)o2)cc1
",1.2211,0.907049634749,4.078081464371088
"Cc1cc(C)n(-c2ccc(NC(N)=O)cn2)n1
",1.37474,0.826845156802,2.1568043887145336
"CCCO[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCCCO3)C1
",3.2708,0.902638335944,2.6961604902939933
"CCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)s1
",4.0958,0.492030197393,2.8944777236732073
"Cc1cc(F)ccc1N[C@H]1CCCS[C@H]1C
",3.83012,0.815264600902,3.251325597267863
"C/C(=C\C(=O)N1CCOC[C@@H]1C1CC1)C(C)(C)C
",2.6162,0.70393389418,3.4240713815266584
"CN(CC(=O)Nc1ccc(Br)cc1Cl)CC(C)(C)C[NH3+]
",2.2409,0.816048700881,2.856535824419014
"CCOC(=O)C1=C[C@@H](S(=O)(=O)N2CCC(C(N)=O)CC2)N=N1
",-0.2476,0.71791660403,3.660932581952269
"OC[C@H](O)CSCc1ncon1
",-0.344,0.684471799146,3.6295355825534408
"CS(=O)(=O)N1CCN(C(=O)CCOc2cccc(F)c2)CC1
",0.6984,0.8108984285959999,1.9976893092674608
"Cc1ccc2c(=O)n(C3CCC(O)CC3)cnc2c1C
",2.4893400000000003,0.866550739091,2.3621850261606685
"COc1ccc(NC(=O)[C@@H]2C=C(c3ccccn3)N=N2)cc1Cl
",3.5576,0.909538508464,3.1854218648722137
"C[C@@H]([NH2+][C@H]1CCCc2cccnc21)c1cccs1
",2.8451,0.8956846813200001,4.066298266343958
"CC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C(N)=C(C#N)[C@@]21C(=O)Nc2ccc(F)cc21
",4.01198,0.665119203059,3.8368326479299903
"CCOc1ccc2nc(SCc3ncoc3C(C)C)[nH]c2c1
",4.3653,0.655243837302,2.764736543999943
"COc1ccc(NC(=O)[C@H](C)[NH+]2CCC(c3c[nH]c4ccccc34)CC2)cc1Cl
",3.6194,0.5837199987789999,3.5890892157955427
"CS(=O)(=O)[C@H]1CCC[C@@H](S(=O)(=O)CC2(CC(=O)[O-])CC2)C1
",-0.3228,0.6802040491850001,4.306315847246806
"C[C@H](NC(=O)C[C@H](O)c1ccccc1)c1ccc(Cl)cc1Cl
",4.2943,0.819053268302,2.6421187388793026
"CCC(Cl)(CC)C(=O)c1cccs1
",3.7284,0.538075589336,3.01044634341542
"Cc1nn(C(C)C)c(C)c1CN1C[C@@H]2c3ccccc3OC[C@]2(C(=O)[O-])C1
",1.80894,0.828875934683,3.8950716991421697
"Cc1nc([C@@]2(C)CCCO2)nc(C)c1C[NH2+]C(C)C
",1.59084,0.906248709519,4.3860460972841135
"CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H](C)C1
",3.743,0.853500632428,2.8589501346399238
"O=C(CS(=O)(=O)c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl
",4.0592,0.840417427232,1.99824028026368
"CC1CC[NH+](CCCCNC(=O)C(=O)Nc2cccc3c2CCCC3)CC1
",1.7151,0.530001192229,3.3797957843232287
"CC[C@H](CSC)NC(=O)NC1CCC(C(F)(F)F)CC1
",3.5483,0.7955757584990001,3.1094701483620786
"CCc1nn(C)c(OC)c1CNC(=O)[C@@H]1CSc2ccccc21
",2.4968,0.91346698411,3.275048761052956
"O=c1ccc(-c2nc(Cc3cccs3)nn2[C@H]2CCS(=O)(=O)C2)c[nH]1
",1.6453,0.7527933907240001,3.4209600763267702
"CCOC(=O)C(C)(C)N(C)Cc1ccc(OC)s1
",2.5302,0.744109249576,2.8521288875303767
"CCO[C@@H](C)c1noc(CN/C(=[NH+]/C)N2CCC[C@H](C)C2)n1
",0.055,0.6076309140089999,4.171929461736562
"CN(C(=O)NCC(=O)N1CCCC1)[C@@H](c1ccccc1)c1ccc(F)cc1
",3.1789,0.867418096005,2.5986516101799566
"O=C(CNC(=O)c1ccoc1)Nc1cccc(Oc2ccccn2)c1
",2.8354,0.716230912326,2.1437814785370217
"Cc1cc(C(=O)N2CCS(=O)(=O)CC2)c(C)o1
",0.7670399999999999,0.7572533715719999,2.4719823009041004
"Cc1nnc2n1CCC[C@@H]2[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1
",3.09842,0.781532568352,3.707728841942344
"COC1(C[NH2+][C@H](C)c2cccc(OC(F)F)c2)CCOCC1
",2.108,0.841107609119,3.9003358573865117
"COC(=O)CCN(C)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1
",2.465,0.7835812752060001,2.8324537564718084
"Cc1nc(-c2ccc(-c3noc(-c4ccccc4C)n3)cc2)cs1
",5.14394,0.500215964558,2.044366650143864
"CCCCn1nc2n(Cc3ccccc3)c(=O)c3sccc3n2c1=O
",2.7208,0.550900300036,2.4017281592535653
"O=C(c1cc[nH]n1)N1CCC2(CC1)c1ccccc1[C@@H]([NH+]1CCCCC1)[C@@H]2O
",1.0681,0.738381110821,5.005842296600991
"COc1ccc(F)cc1NC(=O)NCCCCn1cnnc1
",2.0277,0.770637562211,2.299635445098845
"O=C1C[C@H](c2ccccc2)N(C(=O)c2ccc3c(c2)OCC(=O)N3)CCN1
",1.7209,0.854907058898,2.87089530494673
"CNc1nc(CNC(=O)Nc2ccc(F)c(C(N)=O)c2)cs1
",1.7445,0.676789529349,2.258559927174147
"C[C@@H](C/C([O-])=N/S(=O)(=O)Cc1ccccc1Cl)c1ccccc1
",3.1224,0.585548166698,3.1449969304316534
"O=C(Nc1ccc2c(c1)COC2)N1CCC[C@@H](C[NH+]2CCCCCC2)C1
",2.4196,0.871701583087,3.8980874055378654
"COc1cccc([C@H](NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c2nccn2C)c1
",4.1344,0.6795224745300001,3.1744415896591187
"C[C@H]1C[C@@H]([NH3+])CN(Cc2nc(N)nc(N(C)C)n2)C1
",-1.0279,0.762857638769,4.037265355384878
"CN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
",3.5094,0.842729896684,2.335033928484336
"C[C@H]1CCC[NH+](Cc2cnc(NN)s2)C1
",0.2435,0.524581131358,5.133506018898762
"CSc1ccccc1-c1noc(N)c1-c1ccc(Br)cc1
",5.0752,0.634894460506,2.324462081970632
"Cc1cc(C(=O)N(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)n(C)n1
",2.00342,0.816777986832,3.5877000863563904
"C[C@@H]1CN(S(=O)(=O)c2ccc(Br)c(F)c2)C(C)(C)CO1
",2.7762,0.804101868062,3.1676429591990387
"COC(=O)c1ccc(C[NH2+][C@H]2CCC[C@H]2OC)nc1
",0.4991,0.8032662297130001,4.049470680828665
"N#Cc1ccc(-c2ccc(OCc3cc(=O)n4ccsc4n3)cc2)cc1
",3.87368,0.536714319674,2.2230418376418
"CC[C@H](NC(=O)N1C[C@H](c2ccccc2C)OC[C@@H]1C)c1nc(C)cs1
",4.38264,0.828363104524,3.6147618694477934
"CCC[C@@H](C)C(=O)Nc1cc(C(=O)NC)ccc1Cl
",3.0743,0.861382843267,2.3135438696474964
"CCc1nc(N2CCN(C[C@H](O)c3cccs3)CC2)cc(C)[nH+]1
",1.68362,0.911843637891,3.772658228508577
"Cc1ccc(CC(=O)N(Cc2ccco2)Cc2ccco2)cc1O
",3.65812,0.7308739445739999,2.2702481886054042
"COc1ccc(C)cc1NC(=O)[C@H](C)S(=O)(=O)c1ccc(F)c(F)c1
",3.08272,0.8123695177860001,2.5291090717343483
"CCc1nsc(SCC(=O)c2ccc(F)cc2)n1
",3.2146,0.614086362978,2.2949484576661234
"COc1ccc([C@H](C)NC(=O)c2cnc(C)cn2)cc1OC
",2.2932200000000003,0.918564269093,2.4371260497959017
"CNS(=O)(=O)c1cc(C(=O)NC[C@@H]2Cc3ccccc3O2)n(C)c1
",0.6667,0.8449751460510001,2.8424775511435896
"CC(=O)N[C@H](C)C(=O)N(C(C)C)C1CC1
",0.9104,0.764050436701,2.7872621006544502
"CC[C@@H](C)[C@@](C)(O)CNC(=O)C(=O)Nc1ccc(Cl)nc1
",1.5868,0.573481808984,3.349691731362689
"COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1
",2.0464,0.675954059936,2.199374537930112
"CCCNc1nc(-c2ncc[nH]2)nc(CC)c1Br
",3.0135,0.8812001678679999,2.810910448616349
"CC[C@@H]([NH2+]C[C@@H](O)c1cccc(C)c1)c1ccc(OC)cc1
",2.75172,0.8212617692659999,3.577435913349466
"C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1
",2.0662,0.7648530199079999,2.8508511966660546
"Cc1cc(-c2nnc(NC(=O)CN3C(=O)CCC3=O)o2)nn1C
",-0.13398,0.802930140209,2.63672799412768
"COc1ccc(CCC2CCN(C(=O)CNC(=O)c3ccccc3Cl)CC2)cc1
",3.9498,0.720373533287,1.9719620484906424
"CO[C@](C(=O)N(C)Cc1cnccn1)(c1ccccc1)C(F)(F)F
",2.5392,0.838540131681,3.0760708399443417
"O=C(CSc1nnnn1-c1ccc(Br)cc1)Nc1ccc(N2CCCCC2)cc1
",4.1459,0.52177378794,2.109271618353805
"COc1ccc(-c2ccccc2CC2(C(=O)N3CCCC3)CCOCC2)cc1
",4.3239,0.744106194513,2.323774711642025
"C[C@H](NC(=O)NC[C@H]1Cc2ccccc2O1)c1ccc2c(c1)OCCO2
",2.8217,0.879956428372,2.9634068947840024
"O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCNCc1nc2c(s1)CCC2
",1.5285,0.505006272421,4.525472569275905
"O=C(Oc1cccc(Oc2ncccn2)c1)c1scnc1C1CC1
",3.822,0.503434172478,2.6563785182757336
"COc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](c3ccc(Cl)cc3)O2)cc1OC
",4.4547,0.7846078887729999,3.134865504486456
"O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CC=C(c2ccccc2)CC1
",4.015,0.686146728583,2.4214637036023987
"COc1cccc2cc([C@@H](C)NC(=O)Cc3csc(-c4nc[nH]n4)n3)oc12
",3.1029,0.523189191466,3.393521932165664
"C[C@H]1CCCN(C(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)C1
",0.3997,0.6995112602,4.3872342621408125
"O=C(NCCn1ncc2c(NCc3ccc(F)cc3)ncnc21)c1cc(=O)c2ccccc2o1
",3.1139,0.38010849009,2.4924538196957435
"O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccncc1
",2.6824,0.900985436711,1.639047466586014
"Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)n1
",3.77962,0.669906244366,2.3151889463551156
"C#CCOC[C@H]1CCCN(C(=O)c2cc(-c3cccs3)n[nH]2)C1
",2.6402,0.675249199654,3.160864887521207
"CCOC(OCC)[C@H](O)Cc1ccc(Cl)cc1Cl
",3.2959,0.7704208326850001,2.9309605691247733
"NC(=S)[C@H]1CN(CCOc2ccccc2)CCO1
",1.0523,0.8183589880490001,2.6959400945444103
"CCNC(=O)CN1CCN(C(=O)Nc2ccccc2OCC2CC2)CC1
",1.761,0.782845186023,2.0494172233513943
"Cc1ccc(-c2ncco2)cc1NC(=O)N[C@@H]1C[C@H]1c1ccccc1
",4.32762,0.7155730472249999,2.991459169476576
"N#Cc1ccsc1NC(=O)CN1CCN(C(=O)c2ccoc2)CC1
",1.6092799999999998,0.917937734368,2.3825284561639304
"COc1cc(NC2CC[NH+]([C@H]3CCN(C4CC4)C3=O)CC2)cc(OC)c1
",0.9263,0.804216333213,3.9535762194266777
"CCCC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(-n3cncn3)cc2)CC1
",0.1694,0.647408578168,3.3753241866900923
"Cc1ccc(C(=O)N2CCC[C@@H]2c2ccncc2)cn1
",2.76232,0.835478697253,2.5281154180349343
"COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N=C2[O-])c2ccccc12
",3.46582,0.632703149702,2.7415592930034016
"Cc1ccc(CN2C[C@H](C(=O)N(C)Cc3ccccc3Br)CC2=O)cc1
",3.76462,0.724354003632,2.544577660488393
"Cc1nc(C[NH2+][C@@H](C)c2nnn(-c3ccc(F)cc3)c2C)c(C)s1
",2.61276,0.770165360372,3.7905195718094915
"O=C([O-])c1cc(SCC(=O)N2CCOCC2)ccn1
",-0.604,0.7138012167460001,2.702430994806569
"C=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1C
",2.6721,0.601086789406,2.8068042575326047
"c1ccc(N2CCN(Cc3cccnc3)CC2)cc1
",2.4038,0.8373022168590001,1.6216376074921293
"Cc1cc2c(cc1[N+](=O)[O-])OCO2
",1.63192,0.4917499613600001,2.087897442316517
"Cc1cc(N2CCC[C@H](OC(=O)Cn3c(=O)cnc4ccccc43)C2)nc(C)[nH+]1
",1.43464,0.628344551217,3.649523506805737
"O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2
",2.6238,0.5305012154450001,2.333400626679321
"COc1ccc(OC)c2sc(NC(=O)c3ccccc3Br)nc12
",4.3283,0.687189385288,2.0373357493051945
"COC(=O)CNC(=O)[C@@H](C)N1CCN(Cc2cccnc2)CC1
",-0.1231,0.759608621012,2.4635491160825413
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2cccc(CCC(F)(F)F)c2)C1
",2.3686,0.755059312251,3.853377618217244
"CCc1nn(C)cc1CNC(=O)NCCc1c(C)cc(C)cc1C
",2.94966,0.848399619397,2.4844607760179898
"COc1ccccc1C(=O)O[C@@H](C(=O)Nc1cc(C)on1)c1ccccc1
",3.52842,0.6557174698439999,2.492595466323813
"Cc1ccc(-c2cc(C(=O)N/N=C\C=C\c3ccccc3)[nH]n2)s1
",3.87562,0.5305408720120001,2.570761814979029
"C[C@H](NC(=O)NCCC1CC[NH+](C)CC1)c1nc(-c2cccc(F)c2)no1
",1.5507,0.7208358437469999,3.7782342275625758
"Cc1ccc(N2C(=O)N=C([O-])[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1
",2.66194,0.478503635666,4.773569351250868
"Cc1cc(=O)oc2cc(OC(=O)[C@@H]3CC=CCC3)ccc12
",3.36312,0.360098306324,2.8566713067361444
"COc1cccc(C(=O)Nc2ccc(C)cc2OCC[NH+](C)C)c1F
",1.91832,0.809370946695,2.854259931828816
"C[C@@H](NC(=O)C1(C#N)CCCC1)c1ccc(C(C)(C)C)cc1
",4.24528,0.8702403732009999,2.797814120413808
"Cc1cc(C(=O)NNC(=O)c2cn(C)nc2-c2ccccc2)c(C)o1
",2.37174,0.718143568267,2.2507446427700497
"CCn1/c(=N/C(=O)CC(F)(F)F)[nH]c2ccc(Br)cc21
",3.1315,0.877224733327,3.2037081030837453
"C[C@@H]1CN(c2nc3ccccn3c2CC[NH3+])C[C@H]1C
",1.2109,0.91139677685,4.006152732110717
"COc1ccc(-c2nc(C)c([C@H](C)NC(=O)C3CCOCC3)s2)cc1
",3.73092,0.857280181927,2.7098353471826755
"C[C@H]1OCC[C@H]1C(=O)[C@@H](C#N)c1cccc(F)c1
",2.42698,0.823742797656,3.638869875522939
"Cc1ccc(-c2nn(CN(C)[C@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccccc2C(C)C)cc1
",4.57851,0.471979804897,3.157243378570265
"O=C(Cc1c[nH]c2ccccc12)Nc1c(F)cccc1N1CCCC1
",4.0884,0.725168762102,2.082251446924797
"COc1ccccc1CCC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1
",4.6891,0.545159302383,2.3140836487504526
"C[C@@H]1C[C@@H]1c1noc(CCCO)n1
",1.1179,0.767397043554,3.2766768719283585
"N#C[C@@H](c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl
",3.54138,0.723533324971,2.6797120746624237
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)cc1
",2.5071,0.7252960727709999,2.122516328650681
"O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",1.4006,0.486953584093,2.1538226831152407
"Cc1ccc(CN2N=CC3=N[C@H](c4ccc5c(c4)OCCO5)N[C@@H]32)o1
",2.22972,0.931492133295,4.113319127326944
"Cc1noc(C)c1CC(=O)N1CCN(c2ccccc2Cl)CC1
",2.8361400000000003,0.86027842309,2.0685194179442483
"Cc1cc(F)ccc1CCNC(=O)c1c(F)cccc1Br
",4.00822,0.8520480484180001,2.0659120554454318
"CCS(=O)(=O)CCC[C@H](CBr)c1cccc(Cl)c1
",4.0334,0.668442765816,2.9175071939285426
"C[C@H](O)CC(C)(C)CNC(=O)N1CCC[C@@H](CO)C1
",1.1974,0.712480344342,3.2983733957607932
"CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)S/C1=N\c1ccc(OC)cc1
",4.4679,0.719241915974,2.861436368508961
"CCn1c(N)nc2cc(C(=O)N(C)Cc3cc4cc(F)ccc4[nH]3)cnc21
",2.926,0.575613787606,2.6928350711497617
"O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OCc2ccccc2)cc1
",3.5454,0.5523086844489999,2.8357782634110404
"C=CCn1c(C)nnc1S[C@H](C(=O)Nc1cc(C)cc(C)c1)C(C)C
",4.14476,0.573740352777,2.9588715016661364
"Cc1noc(C)c1C(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
",6.00164,0.340331085974,2.8170979624713244
"C[NH+]1CCN(C[C@@H]([NH2+]Cc2c[nH]nc2-c2cccnc2)c2ccccc2)CC1
",0.1067,0.561273824408,4.632627019659872
"Cc1cc(C)cc(NC(=O)NCc2cc(-c3ccccn3)n(C3CCCC3)n2)c1
",4.99874,0.618089304956,2.4996956907519934
"C=C(C)C[C@@H]([NH3+])Cc1ccccc1OC
",1.8144,0.7380171364560001,3.2993033567026373
"O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)cc1F
",3.2141,0.593508199573,2.7990686594691425
"O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ccc(F)cc1Cl
",2.4701,0.621603592973,2.2612160279251974
"Cc1noc(C2CC[NH+](C3CCCCCCC3)CC2)n1
",2.25322,0.9041538896,3.780938220424032
"CCCc1nn(C)c2c1nc(N)n2C(CC)CC
",2.6656,0.8823664779629999,3.0923341073105957
"C[C@@H]1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)CCO2)C[C@@H]1O
",1.1167,0.919028788394,3.1868920686587034
"CCOc1ccccc1C(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1
",3.3218,0.760433554242,1.9709495115565296
"CS(=O)(=O)N1CCCC[C@H]1C(=O)NCC1CCCCCCC1
",2.2772,0.861420773867,2.5765542196693922
"COc1ccc(-n2/c(=N/C(=O)c3oc(C)nc3C)[nH]c3ccccc32)cc1
",3.31314,0.5950551896140001,2.8690614263734884
"COc1ccc(Nc2nncc([O-])n2)cc1
",0.6974,0.828460592178,2.657267204445322
"O=C(Nc1ccc2c(c1)CCCN2)c1ccccc1
",3.297,0.8457939836489999,1.7800115808871553
"NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(OCC(F)(F)F)cc2)c1
",2.0759,0.7597838170100001,2.1119914674856397
"COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
",4.2482,0.664047702276,1.7779773104893692
"CC(C)c1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(Br)c1
",3.1142,0.7388700022589999,3.0343914437256148
"Cc1cc(F)cc(N[C@@]2(C#N)CSCCC2(C)C)c1
",3.9715,0.8580090850830001,3.8845783458048224
"C[C@@H](Cc1ccccc1F)NC(=O)C(=O)Nc1ccc(F)cc1F
",2.7898,0.838617054742,2.4606743364478394
"Cc1ccc([C@H](C)NC(=O)C(=O)Nc2cccc(Oc3cnccn3)c2)o1
",2.98622,0.665735697969,2.8465157460440924
"CN(C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@@H]1CCS(=O)(=O)C1
",0.6409999999999999,0.487992700278,3.21860691198993
"CCS(=O)(=O)CCOS(=O)(=O)c1ccc(C)cc1
",1.13502,0.744045332412,2.1651923490688394
"COc1ccc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)o3)cc(=O)oc2c1
",4.7453,0.292058140671,2.428421617711358
"COc1cc(OC)c(NC(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1F
",3.2728,0.8552061816709999,3.20197582980461
"C=C(C(=O)OCC(F)(F)F)C(F)(F)F
",2.2104,0.407559420211,2.81469868523965
"COc1ccccc1CNC(=O)C[NH2+]C(C)(C)C
",0.6733,0.822465633309,2.805614170104945
"Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCBr
",0.9708,0.659654065971,2.778346514950924
"NC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1cccc(F)c1
",4.21,0.721626136166,2.5465765518199888
"C[C@@H]1CCCC[C@H]1[NH2+]CCc1c[nH]c2ccccc12
",2.8525,0.837955013019,3.8324613401693255
"C=CCn1c(S[C@@H](C)C(=O)NC2CCCCC2)nnc1-c1ccccc1
",4.0606,0.568076253945,2.615384868075328
"Cc1ccsc1[C@@H](O)Cc1cc(F)cc(F)c1
",3.61082,0.8642060598260001,2.7765850373753
"Cc1cc(C)c(C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c(=O)[nH]1
",0.8307399999999999,0.877682567742,3.3708366329524435
"CN(C(=O)c1cccc(-n2cnnn2)c1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",1.0901,0.8170587620990001,3.366236050403866
"C[C@@H]1CCCc2sc3nc(NCCN4CCOCC4)n4ncnc4c3c21
",2.5229,0.7579063827339999,3.319361331611791
"CCC[C@@]1(C)CCCN(C(=O)C(=O)Nc2cccc(C(=O)NC)c2C)C1
",2.72192,0.807599953416,2.9966820728423915
"CC(C)c1ccc(O[C@H](C)C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1
",3.9323,0.641360932686,2.9915777904315863
"O=C(NN1C(=O)c2ccccc2C1=O)c1cnccn1
",0.4176,0.813664465905,2.232953042355001
"CCc1ccsc1CNC(=O)Nc1ccc(-c2ncon2)cc1
",3.6822,0.728039582043,2.6202591759589087
"C/[NH+]=C(/NCCc1cc(F)cc2c1OCOC2)NCc1ccnn1C
",-0.586,0.518405302721,3.515372390022796
"CC(C)[C@@H](NC(=O)Nc1ccccc1N(C)C)c1ccccn1
",3.6664,0.8616704237809999,2.6705757765855007
"Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1
",3.87842,0.640316652939,3.4761220748314314
"Cc1nc2ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc2nc1C
",1.63764,0.822848830531,2.1999752180770957
"O=C1CC[C@@H]2CN(c3nc(C4CC4)ns3)CC[C@H]2N1C1CC1
",2.3952,0.858832918604,3.630185753831564
"Cc1cccc(NC(=O)C[C@H]2SC(=O)N(Cc3ccccc3)C2=O)c1
",3.58782,0.868926572913,2.4596938520580807
"COc1ccc(NC(=O)[C@H]2CC(O)=Nc3nnc(-c4cccs4)n32)cc1OC
",3.1953,0.6714958218610001,3.148634077120484
"Cc1cc(N(C)C)ccc1N[C@@H]1CCC[C@H]([NH3+])C1
",2.02602,0.8634350865100001,3.6122870094499095
"CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(N(C)C)cc1)N2
",4.5375,0.7663168942499999,3.3211946749614216
"O=C(C[C@@H](O)c1ccccc1)N[C@H]1CC(=O)N(C2CC2)C1
",0.9896,0.860725286443,2.9227254620387946
"O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCOc2ccc(C(F)(F)F)cc21
",3.1853,0.803112858547,2.321762229213533
"COCCOc1ccc(NC(=O)c2cnn(C)c2C)cn1
",1.4010200000000002,0.822147838848,2.199877518737253
"COc1ccc(CCC(=O)C(C)(C)[NH+](C)C)cc1
",1.12,0.830621125622,2.911638502914992
"CC1(C)CCC[C@@H]1[NH2+]C[C@@H]1CC=CCC1
",2.4848,0.685656677112,4.718218004587492
"Nc1cc(Br)ccc1C(=O)Nc1cccc(OC(F)F)c1
",3.885,0.789978398659,1.9840741244109488
"Fc1ccccc1[C@H](CBr)Cc1cccc(F)c1F
",4.8251,0.674470160584,2.7346457735149934
"CCc1ccc([C@H](Br)c2cc(F)c(C)cc2F)o1
",4.91292,0.701882859044,3.0612613540541322
"CC[C@@H](OC(=O)c1ccc(C(N)=O)cc1)c1ccc(F)cc1
",3.2327,0.848384795685,2.322019114108638
"CC[C@@H]1CCCC[NH+]1CC(CC)(CC)CS
",2.57,0.660610153702,5.2102090238412915
"Nn1c(SCCCc2nc(-c3ccccc3)no2)nnc1-c1cccs1
",3.4953,0.289254996676,2.4167070119411833
"CCc1nn(C)c2c1nc(N)n2C(CC)(CC)CC
",2.8397,0.895558739516,3.4102887625290417
"CCCn1c(=O)c2ccc(Cl)cc2n2c(SCc3cccc(OC)c3)nnc12
",4.4085,0.418532758412,2.3308698523549705
"CC(=O)c1ccc(S(=O)(=O)/N=C(\[O-])CCc2cccc(C)c2)cc1
",2.27792,0.457756657765,2.5015523844095995
"COc1ccc([C@H]2NCCC3=c4ccccc4=[NH+][C@H]32)cc1C[NH+]1CCCCC1
",-0.7683,0.684936872253,5.034181737944569
"CC1=NC2=N/C(=N/c3ccc(F)cc3)N[C@H](c3cccnc3)N2C([O-])=C1
",1.8444,0.901988855299,3.9957374834599424
"COc1cc(C[NH+]2CCC[C@@](O)(CO)C2)cc(Cl)c1OCC(=O)[O-]
",-1.6206,0.573105426429,4.692364331503956
"O=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCC[C@H](C2CC2)C1
",2.7526,0.8996476599150001,3.2464519039315287
"CC(C)c1noc(-c2ccc(NC(=O)C3C[C@H](C)O[C@@H](C)C3)cc2)n1
",4.0021,0.875552899545,3.128940665788483
"Cc1ccoc1C(=O)NC[C@H]1Cc2cccc(-c3ncccn3)c2O1
",2.77852,0.788487738198,3.03731531868715
"COCCN1C[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)CC1=O
",1.5101,0.8493515968400001,2.950386711029777
"C[C@@H]([NH2+][C@@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1ccc2[nH]c(=O)[nH]c2c1
",2.54,0.656009719568,4.103038708225453
"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc2sccc2c1
",2.9373,0.887895093926,4.6761105563155505
"CC(C)(C)c1nc(CNCc2cccnc2-n2cncn2)cs1
",2.7061,0.776176517643,2.671400612134674
"CCC[C@@H]1CCCN(C(=O)[C@@H](C)C[NH2+]C)CC1
",1.2445,0.781601843019,3.7543323453312833
"Cc1nn(C)cc1-n1c(S)nnc1-c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1
",4.75362,0.359953610531,3.1020632494412563
"CCCC(=O)N1CCC[C@H](C(=O)OCc2ccc(OC)cc2)C1
",2.7771,0.752228834918,2.328823908981949
"Cc1ccc(CCNC(=O)NC[C@H](C)c2ccsc2)cn1
",3.09692,0.850557601142,2.7710213067361438
"COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1-c1cc2ccccc2oc1=O
",5.21224,0.310697052568,2.3214221868373244
"O=C(NCCc1ccccc1)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1
",3.5511,0.8536668188050001,2.2310728680753265
"Cc1ccc(NC(=S)NNC(=O)CN2CCN(c3ccccc3)CC2)c(C)c1
",2.4432400000000003,0.544095239145,2.015371390816508
"CNc1cc[nH+]c(CN(C)CC2CC[NH+](C)CC2)c1
",-0.1011,0.802585074389,4.9043822768578496
"CCOCC[NH+](C)[C@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1
",1.8716,0.7582560355069999,3.811893942951995
"COc1ccc2[nH]cc(C3=CCN(C(=O)C[C@@H](C)C(C)C)CC3)c2c1
",4.4744,0.8345124752799999,2.9907958455575407
"Cc1ccc2nc(N(C)CCN3CC[NH2+]CC3)nn2c1
",-0.64708,0.840291379614,3.842914203879501
"CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCC[C@@H]1[NH2+]CCO
",1.1103,0.827720447751,4.351123767575926
"CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCC2
",3.683,0.758513820317,2.011421270285579
"O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
",3.3672,0.458563730555,3.3637008867160434
"COc1ccc(CCn2c(C)cc3c(c2=O)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O3)cc1OC
",4.2882,0.5448937957769999,2.978465539860593
"Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)C2CCCC2)C2CC2)cc1
",4.74252,0.582626092675,2.9899348802049275
"C[C@@H](C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1)S(C)(=O)=O
",3.4123,0.827744017044,2.92944309203215
"CCOC[C@@H]1CCN(C(=O)C[C@H](C)c2ccccc2F)C1
",3.2043,0.7937119678810001,2.9571484085837754
"CC[C@H](C)NC(=O)CC[NH2+][C@@H]1CCC[C@H](C)C1
",1.4333,0.73333447627,4.3608210051850005
"CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cccc(C(C)C)c2)c1
",4.4186,0.765707558424,2.257408602182105
"Cc1cccc(COc2cccc(C(=O)Nc3ncccc3O)c2)c1
",3.92692,0.7166509196709999,1.908420466945872
"O=C1Nc2ccccc2CCc2ccccc21
",3.0375,0.7222218719050001,1.845724735686712
"CCN(C)S(=O)(=O)N(Cc1c(F)cccc1Cl)C1CC1
",2.64,0.8054486659829999,2.5873221814582004
"Cn1ncnc1NC(=O)N[C@H](c1ccccc1)c1ccncc1
",2.1212,0.775871791353,2.858177631493652
"CN(C)C(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1
",-0.4382,0.770789239803,3.9741504791062887
"CS(=O)(=O)N1CCC([NH2+]Cc2cc(F)c([O-])c(F)c2)CC1
",-0.4742,0.846062798749,3.996048478731765
"CC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
",2.9629,0.667912060232,1.811185251542465
"Cc1nc(NCc2ccc(Cl)cc2Cl)sc1C(=O)[O-]
",2.73392,0.937012702488,2.627529712755287
"Cc1cc(NC(=O)c2oc3ccccc3c2CSc2cccs2)n(C)n1
",5.08082,0.468605264697,2.5829211817713524
"CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCOCC1)CCCC2
",3.4019,0.8770831732600001,3.0154495644316017
"COc1ccc(N2CCN(C(=O)Cn3c(Nc4ccc(F)c(C)c4)nc(C)cc3=O)CC2)cc1
",3.1002400000000003,0.595222637801,2.401285419346093
"NC(=O)[C@@H](N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1
",2.3706,0.826650791751,2.929304993782853
"COCCn1cc[nH+]c1C1CCN(C(=O)[C@@H](C)n2cncn2)CC1
",0.5073,0.786789397927,3.9564221625347953
"CCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)C(=O)Nc1c(CC)cccc1CC
",2.3908,0.7859681494990001,4.0676527598709145
"CC(C)[C@@H](Cc1nc2ccccc2n1C)C(=O)[O-]
",1.1379,0.8215831891850001,3.1263241484026385
"COc1ccc(C[C@H]([NH3+])CCC[C@H]2CCCO2)cn1
",1.5925,0.82146601965,3.6898417297797135
"O=C(c1cc2ccccc2s1)N1CCN(c2ccc(-c3noc(C4CC4)n3)c[nH+]2)CC1
",3.6052,0.480000014723,3.1785922919371394
"CCOC(=O)CCCNc1nc(Cl)ncc1F
",2.0243,0.484531501278,2.2960790204657613
"C[C@@H](Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C
",-0.6008,0.662562663531,3.4424880970800262
"CC1CCN(C(=O)CN(CC#N)c2ccccc2)CC1
",2.27508,0.790837710775,2.234886645593868
"CCc1ccccc1-n1c(CCl)nc2c(CC)nn(C)c21
",3.6226,0.672295991428,2.7787828642392096
"CC(C)[NH+]1CCC(N2CC[NH+](Cc3cc(F)cc(F)c3)C[C@@H]2CCO)CC1
",-0.128,0.659789856858,5.242238387401279
"O=C(Cc1ccc(Cl)c(Cl)c1)NCCC(=O)NC1CCCCC1
",3.4911,0.800647425904,1.9179414297785675
"CCCCOc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1
",1.9997,0.635173327671,2.92684786876581
"Cc1nn(C)c(C)c1CN(C)C(=O)[C@@]1(Cc2cc(C3CCCCC3)no2)CCCO1
",3.82294,0.6961143949009999,3.635782171530853
"O=C(Cn1nc(-c2ccccc2)ccc1=O)Oc1cccc(Cl)c1
",3.1693,0.532715242619,1.9794067170334968
"C[C@@H]1CCC[C@H](NC(=O)COc2csc(C(=O)[O-])c2)[C@@H]1C
",1.4313,0.901289868419,3.746612626992372
"Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(Cl)n1
",3.62952,0.846505667314,2.647794492244841
"Cc1ccc(F)cc1NC(=O)[C@H](C)Nc1ccc(CC(=O)NC(C)C)cc1
",3.64032,0.6776653246590001,2.398041714670061
"C[NH2+]Cc1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1
",-0.7529,0.754009780599,5.2334166988548425
"CC(C)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)on1
",3.8451,0.717046971004,2.466170466945874
"CC[C@H](C#N)Oc1cccc(CNC(=O)[C@H]2SCCc3ccccc32)c1
",4.01438,0.808958116778,3.4396232267678086
"CCCN(C[C@@H]1COc2ccccc2O1)c1ncnc2nc(N)ccc12
",2.6634,0.753116762587,3.1540331676704683
"Cc1cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c([O-])n2)no1
",2.17272,0.413385656499,2.876070858272131
"O=C(COc1cccc(Br)c1)/N=C1\N=C2C=CC=CN2Cc2ccccc21
",4.0989,0.720703137673,2.9395144720619744
"CCc1cc2c(COC(=O)c3nc(-c4ccccc4)oc3C)cc(=O)oc2cc1O
",4.3814199999999985,0.371651865689,2.4804599150911315
"C[C@@H](NC(=O)N(C)C1CCC1)C(C)(C)C[NH+](C)C
",0.7395,0.7605055075130001,4.222897761125322
"O=C(CCCC1CCCC1)NC[C@@H]1CCCN(c2ncccn2)C1
",3.1697,0.822247519831,2.704898388452172
"N=C1NC(=O)/C(=C\c2ccc(O)c(O)c2)S1
",1.2364700000000002,0.440824951055,2.9179960277958834
"CCOc1cc(N[C@@H]2CS[C@@H](C)C2)ccc1OC
",3.3998,0.8678458430299999,3.1979697424815825
"Cc1c(C(=O)N[C@@H](C)c2noc(-c3ccccc3)n2)cnn1C(C)C
",3.31342,0.7568557395800001,2.8912162851179786
"O=C([O-])C[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",-0.7914,0.828221138186,4.017935118407878
"CC(C)(CNC(=O)[C@H]1CCC(=O)O1)c1ccccc1Cl
",2.4394,0.8679323426790001,2.8803332719052013
"N#CCNC(=O)c1ccc(C[NH3+])o1
",-0.72512,0.627305557211,3.293224365393442
"Cc1ccc(NC(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)cc1C(N)=O
",2.74152,0.6509662576699999,2.6185839451050508
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc(F)c(F)cc1F
",1.7498,0.81967951926,4.79100710206532
"CCOC(=O)N1CCC([NH2+]CC2(c3ccc(Cl)cc3)CC2)CC1
",2.5559,0.895367384982,3.1819440333288633
"NC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2c2nc3ccccc3s2)cc1
",4.0837,0.646869871713,3.0042340896747133
"C#CCN(C(=O)N[C@@H]1CCC[C@@H]1C)[C@@H]1CCS(=O)(=O)C1
",1.0069,0.801858194237,3.7287311679993858
"CNC(=O)C[NH2+]C[C@@H]1CCCO1
",-1.5252,0.5741896988440001,4.263742369883756
"COc1ccc([C@@H](CO)Nc2cc(C)cc(F)c2)cc1O
",2.99382,0.7841619540870001,2.6610445693356137
"Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2)cc1
",4.04352,0.4959955074220001,1.8527957843232272
"O=C(Nc1ccnn1Cc1ccsc1)c1ccc(F)nc1
",2.7793,0.749448773564,2.4188244527146416
"Cc1nc(C2(NC(=O)CSc3nccn3-c3ccccc3C)CCCC2)no1
",3.5499400000000003,0.625129320814,2.706286177141296
"CC(C)C[NH+](Cc1nnnn1-c1ccccc1)C1CC1
",0.8656,0.861668860556,3.851330607201485
"Cc1cccc(C)c1NC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12
",1.90844,0.6724432021250001,2.0577186359336292
"CC[C@@H](C)n1ncc(C(=O)N[C@H](C)c2nc(C)cs2)c1C1CC1
",3.98742,0.8394920775660001,3.4422790926955664
"COc1ccc(Cl)c(NNC(=O)[C@@H]2C[C@H]2c2ccccc2C)c1
",3.90382,0.790357122602,2.8788023386803485
"CSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@@H]2c1cc(F)cc(F)c1
",1.8422,0.862837349298,4.0314872130281065
"CC(C)[C@H](C#N)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1
",2.03508,0.74113664732,3.4652287414867957
"Cc1ccc2[nH]c3c(=O)n(CC(=O)N(C)c4ccc(C)c(C)c4)ncc3c2c1
",3.46606,0.583977410718,2.543058432236627
"COc1ccccc1C1(CNC(=O)C2(c3cccs3)CCCCC2)CCOCC1
",4.8232,0.705983907341,2.7087204871320867
"COc1cccc(NC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1
",2.8791,0.869585177228,2.0886670541614745
"CC[C@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
",2.8593,0.8373567212530001,3.800193337280788
"COC(=O)[C@@H](NCC(C)(C)SC)c1cccc(C#N)c1
",2.50358,0.815273751173,3.196313738105667
"COc1ccc(S[C@H](C)C(=O)NC[C@@H]2CN(C)CCO2)cc1
",1.6226,0.81303856683,2.9227182954834614
"[NH3+][C@H]1CCCC[C@@H]([C@@H]2CCOC3(CCOCC3)C2)C1
",2.153,0.743303592755,4.826608980458417
"CC[NH2+][C@H]([C@H](C)c1ccccn1)C(C)(C)C
",2.1831,0.832054463686,4.135937833403821
"CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3cccnc3)n2)C1
",2.697,0.8218594419040001,2.729342768634462
"Cc1cncc(NC(=O)C(=O)N2CCC[C@@H](CC(N)=O)C2)c1
",0.44252,0.8070199423569999,2.867498559253656
"COC(=O)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccco2)c(O)c1
",2.514,0.6679140443770001,2.9700431093792417
"CCN(Cc1ccccn1)C(=O)c1cccc2cccnc12
",3.2921,0.727982692366,2.05134042449445
"COc1cc(C)c(C[NH2+][C@@H]2CCC[C@H]2SC)cc1OC
",2.3597200000000003,0.8758151438289999,4.087944675552729
"CC(C)(C)CC(C)(C)NC(=O)CCSc1ccccn1
",3.8948,0.7827050566120001,2.375767077442718
"O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
",2.3036,0.491012685108,3.5090604892074313
"Cc1nc(SCc2nnc(-c3cccc(Cl)c3)o2)oc1C
",4.28714,0.640483011954,2.4413536204321686
"Cc1cc(C)c(CNC(=O)NC[C@H]2CC[NH+](C(C)C)C2)c(=O)[nH]1
",0.10414,0.637440981616,4.304334037750508
"Cc1nc(C(=O)OC[C@@H]2CC(=O)N(C)[C@H]2c2cccc(Cl)c2)cs1
",3.48132,0.761987604197,3.366670499962364
"Cc1nc(CN(C)S(=O)(=O)c2ccc(F)cc2Br)no1
",2.10032,0.833980169278,2.4808696415452833
"CC(C)CCOc1cccc(NC(=O)NNc2ccc(Cl)nn2)c1
",3.7035,0.644653896727,2.3373443424515568
"CN(C(=O)Nc1cccc(N2CCCS2(=O)=O)c1)C1CCCCCC1
",3.4130000000000003,0.817760706659,2.4260841722546487
"Cc1sc(NC(=O)c2ccc(Br)nc2)c(C(=O)[O-])c1C
",2.13824,0.8596544522700001,2.747228615904259
"Cc1noc([C@@H]2CCCN(C(=O)c3cncnc3C(C)C)C2)n1
",2.31122,0.8650857873090001,3.1081876959641974
"CCn1c(=O)c2nscc2n(CC(=O)NCc2ccc(F)cc2)c1=O
",1.0951,0.746035657534,2.470113214198621
"O=C(NCCCn1cccn1)NCC1CCCCCCC1
",2.9329,0.7849266022429999,2.1712783598862644
"CN(C(=O)c1n[nH]c(C2CC2)n1)[C@H]1CCC[C@H]1C[NH3+]
",0.1647,0.832532660433,4.27658316268643
"C[C@H]1CSc2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2NC1=O
",3.9302,0.752454583883,2.891561133233143
"CCOC(=O)c1sc(N(C(=O)[C@@H]2CCCS2)C2CC2)nc1C
",3.01922,0.7629328695800001,3.3574503877530266
"CCc1nn(C)cc1CNC(=O)[C@@H](C)NC(=O)c1ccco1
",1.0102,0.8449685014730001,2.881714700489468
"N#CC1=C(N)O[C@H]2[C@H](C(C(F)(F)F)=NN2c2ccccc2)[C@@H]1c1ccccc1Cl
",4.52848,0.743150840598,3.807493285582165
"CNC(=O)c1ccc(C[NH+](C)Cc2cc(C(C)(C)C)cc(O)c2O)cc1
",1.9698,0.621697151115,3.611454758185217
"O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCc1cccs1
",3.0946,0.825120197168,2.332505624042298
"COCC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1
",1.7498200000000002,0.830580469486,2.3255493618250043
"CC[NH2+][C@H](C)c1ccc(N(C)[C@@H](C)CC(C)C)cc1O
",2.9073,0.7986675853149999,4.092384121955384
"Cc1ccccc1CCNC(=O)CSc1nc2ncc(Cl)cc2[n-]1
",2.99982,0.677941392467,3.207612737100386
"COc1ccc([C@@H](CNCc2ccco2)[NH+](C)C)cc1
",1.2636,0.808293402112,3.4324091497116056
"CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nn1cnnc1
",1.43662,0.8730348237219999,2.7509466973552463
"CNS(=O)(=O)c1ccc(NC(=O)c2ccc([S@](C)=O)cc2)cc1
",1.5844,0.8621525076340001,2.475379107629456
"CCOCCN(C)c1cc(N2CCCCC2)ncn1
",1.9396,0.738704901953,2.3938752372308105
"CC[C@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1ccc(C)cc1
",3.73942,0.822256007182,2.9066668214473217
"CCOC(=O)c1cccc(NC(=O)NC[C@](C)(O)c2ccsc2)c1
",2.954,0.6939470473720001,2.7925301343812485
"COc1cc(/C=C/C(=O)Nc2nc3cc(C)c(C)cc3s2)cc(OC)c1OC
",4.59084,0.587981836889,2.274029438153788
"C/C(=C/CCCl)c1cnccc1C
",3.42222,0.660167396607,2.7888628269319025
"Cc1cccc(OCCN(C)C(=O)Nc2cnn(Cc3ccccc3)c2)c1
",3.78252,0.673204604077,2.084951405625004
"CCCc1ccc([C@H](O)C(CC)(CC)[NH+](C)C)cc1
",2.3758,0.776830077843,3.747418982769668
"OCC#Cc1cc(F)cc(COC[C@@H]2CCOC2)c1
",1.7226,0.8481419394419999,3.07119760884947
"O=C([O-])CN(CC(F)(F)F)C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2
",-1.7585,0.7034427742370001,6.007980442576884
"O=C(NCCCNC(=O)c1cccc(-c2ccoc2)c1)c1cccc(F)c1
",3.6356,0.611022323632,2.066594600891275
"COc1ccc(OC(=O)c2cccc3ncccc23)c([N+](=O)[O-])c1
",3.3708,0.310050968907,1.9917484148497469
"CC(C)[C@@H](CNC(=O)Nc1cccc(C(=O)N2CCCCC2)c1)N1CC[NH+](C)CC1
",1.2891,0.6621089607949999,3.5296261534313054
"COc1ccc(OCCNC(=O)Cc2ccc(Cl)cc2)cc1
",3.0863,0.788003528205,1.5917057747691759
"CCn1c(=O)c2ccccc2n2c(C[NH+]3CCC(CC(N)=O)CC3)nnc12
",-0.2656,0.669014834303,3.5761557320677917
"COc1cc(C2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2)ccc1OC(C)C
",4.1537,0.7677747007269999,3.5553215416720017
"COCC[C@@H](C)C(=O)Nc1ccccc1S(=O)(=O)C(F)F
",2.294,0.837612724475,2.7306447682746047
"COc1ccnc(N2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)n1
",-1.2681,0.6962330040989999,2.9738039744568887
"COc1ccccc1N1CCC[C@H](N[C@H](C)c2nc3ccccc3n2C)C1
",3.9015,0.7209732837630001,2.91349917843211
"Cc1noc(C)c1CC(=O)NC(C)(C)C
",1.7486400000000002,0.8147376100120001,2.218226609928177
"Nc1cc(C(=O)c2ccc(Br)cc2)ccc1N1CCOCC1
",3.0989,0.665910806469,1.9973761044395046
"CC[C@@H](NC(=O)C(C)(C)C)c1ccc(OC)c(OC)c1
",3.3172,0.883122787948,2.398975034670737
"O=C(CCSC1=NCCS1)Nc1ccc(F)cc1
",2.9903,0.914477242192,2.3196426449268266
"Cc1cccc(OC[C@@H](O)CNC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
",3.15502,0.7064734255670001,3.2578164005331467
"CCC1CCC(NC(=O)NCc2cccc(Cn3cncn3)c2)CC1
",3.0944,0.837363389199,2.2562084543009835
"COC(=O)c1ccc(OCCO)c(OC)c1
",0.8529,0.7657877726919999,1.6475893844392413
"Cn1cccc1[C@@H]1CCCN1C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.931,0.8553491990559999,3.4621161273453773
"CN1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1
",3.3771,0.610074368237,2.5814560653377594
"CC(C)CNC(=O)[C@H]1C[NH2+]C[C@@H](COc2cccc(C(F)(F)F)c2)C1
",2.0559,0.820621157621,3.8240659500694183
"CCN1CCn2cc(S(=O)(=O)NCc3ccccc3F)cc2C1=O
",1.5814,0.897009320309,2.4928743654136696
"COC[C@@H](NC(=O)Nc1cncc2ccccc12)c1ccc(F)c(F)c1
",4.0222,0.698899192426,2.7416055333559917
"C[C@H](C(=O)Nc1cccc(F)c1)[S@@](=O)Cc1ccc(F)cc1Cl
",3.8941,0.8530027669210001,2.997448323464795
"N#C[C@H]1COCCN1Cc1ccc(F)cc1F
",1.68918,0.792581882224,2.99846676814453
"CC(C)CS(=O)(=O)CCC(=O)Nc1ccccn1
",1.481,0.857498645143,2.196007576698351
"COc1cc(CNc2cnn(CC(F)(F)F)c2)cc(OC)c1
",3.0747,0.879139411619,2.356651982659645
"CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)CC1
",-0.8058,0.77455774674,3.6839896977151034
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C
",3.9225,0.773999790699,2.8542776322023524
"CNC(=O)NCC(=O)NC1(c2ccc(Cl)cc2)CC1
",1.3743,0.788503409631,2.2811548606842798
"Cc1ccccc1CNC(=O)Nc1cccc(C(=O)NC2CC2)c1
",3.20892,0.778582602823,1.7559911750307435
"O=C(NCCc1c(F)cccc1F)NCc1ccc(-n2ccnc2)c(F)c1
",3.3315,0.6827630612190001,2.335930557242616
"CCSc1ccccc1N[C@@H](C)C[C@@H]1CCCC[NH2+]1
",3.105,0.773488585009,4.172412918590903
"COc1cccc(C2=C[C@@H](C(=O)N3[C@@H](C)CCC[C@H]3C)N=N2)c1
",3.66,0.831989987527,3.8321508852267514
"Cn1cc[nH+]c1CN1CCN(CC2(O)CCCCC2)CC1
",0.652,0.902611310169,3.5044718675948427
"O=C1OC2(CC[NH2+]CC2)CN1Cc1c(F)ccc(F)c1F
",1.1521,0.843684546697,4.174387630073824
"C=C[C@]1(C)CC(=O)N1C(=O)OC(C)(C)C
",2.0985,0.494608685222,3.689462910371049
"O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.3686,0.483629129759,2.5302118664654145
"COCc1csc(NC(=O)c2c(O)cccc2O)n1
",1.953,0.800309025598,2.274002789678363
"COc1ccc(N2C(=O)C(=O)/C(=C([O-])/C=C/c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
",3.5882,0.179993191617,3.0237908941116065
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])Cn2ccc3ccccc32)s1
",1.86234,0.5352000291610001,3.1018354460507576
"C[C@@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1
",3.5044,0.632499750422,2.242948132354732
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",3.5279,0.8348336432060001,2.7482389747945675
"CNC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1
",3.10104,0.7509878940189999,1.8514981933625003
"COc1cc(F)c([C@@H](Cl)[C@]2(C)CCCO2)cc1OC
",3.6919,0.769163524965,3.5659076630771853
"CC[C@@H](NC(=O)COc1ccc(I)cc1)c1ccc2c(c1)OCCO2
",3.7087,0.659306139462,2.6044773840190794
"COc1cc(C)c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC
",4.97092,0.728251916956,1.965286650143863
"N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
",2.52538,0.7096204393979999,2.241195809411627
"Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC3=NCCS3)c12
",2.83782,0.760037836004,2.6970930046589143
"Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(Cl)nc1
",3.96762,0.835773420414,2.147329450391684
"C[C@@H]1CCCC[NH+]1CCCNC(=O)c1ccc(Br)cc1O
",1.7319,0.709628965903,4.139952580682863
"C[C@@H]1CCN(C(=O)Nc2ccc(F)c(C#N)c2)C[C@H]1O
",1.93198,0.827930874964,3.047409001227054
"C[C@@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)NC1CCCC1
",2.5601,0.766111092527,2.414638023766372
"Cc1ccc(C)c([C@](C)(O)Cc2[nH+]ccn2C)c1
",1.90624,0.886508105105,4.126058842280189
"Cc1ccccc1[C@@H]1CCCN1CN1C(=O)C[C@]2(CCSC2)C1=O
",2.97162,0.782943430914,3.9095111239192097
"CCOC(=O)[C@H]([NH3+])C(CC)CC
",0.5962,0.6320050924449999,3.7051979822031265
"CCCN1CCO[C@@H](c2nc(C)c(C)c(=O)[nH]2)C1
",1.17004,0.886765548537,3.2387824969112726
"Cc1cccc(N2CCC(NC(=O)c3ncccc3C(F)(F)F)CC2)[nH+]1
",2.6217200000000003,0.906903947099,3.2580948213920067
"Cc1c(O[C@@H](C)C(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3
",2.87622,0.5390410020849999,3.028016389906373
"CC(C)(C)c1cc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)n(-c2ccccc2)n1
",4.2809,0.453594221455,2.3448352685891334
"CCCn1c(SCc2c(C)cccc2C)nnc1-c1ccncc1
",4.6592400000000005,0.586033996055,2.2439806300769742
"CC(C)NC(=O)NCC1CCN(C(=O)c2cccnc2)CC1
",1.6414,0.895329759621,2.068870255449782
"C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)ccc1F
",2.8165,0.89573285109,2.3242812368060743
"Cc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2N)c(C)c1
",4.7110400000000014,0.468850443344,2.202244305033288
"COc1cc(F)c(S(=O)(=O)[N-]c2cc(C(N)=O)ccc2-n2cc(C)cn2)cc1OC
",2.83002,0.606041279768,3.214320749436128
"O=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(CCO)CC1
",-1.5348,0.627280778151,2.400026761978685
"Cc1cccc(C)c1OCCNC(=O)Nc1ccc([S@](C)=O)cc1
",3.24134,0.776638367561,2.617696609696978
"CCCOCC(=O)Nc1cc(C(N)=O)ccc1C
",1.45902,0.757294322509,1.8185133851755888
"CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
",2.92392,0.775918168892,3.093952427942624
"N#Cc1ccc(N2CCC(C(=O)NCc3ccccc3F)CC2)nc1
",2.62518,0.927413475871,2.0938973900227964
"O=C(NC[C@H]1CCCO1)c1cn2c(n1)CSCC2
",1.0387,0.900977812147,3.2745010803655537
"CC[C@H](NC(=O)CC[C@H]1CCCOC1)c1cccc([N+](=O)[O-])c1
",3.3689,0.6048761099350001,2.984848965899284
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)N[C@@H]3CCC[C@H](C4CC4)C3)C2)CC1
",1.3496,0.803299055537,4.267147015917763
"CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3c(c2)CCO3)n1
",1.9844,0.78786568171,2.336387328876896
"CC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
",4.9214,0.55798845178,2.5299874997385743
"O=C(CCl)c1c[nH]c2cc(F)ccc12
",2.7285,0.5984340068999999,2.2155515916092985
"O=C1CSC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N1c1ccc(F)cc1
",4.1053,0.605169771711,3.0581547172766754
"CC[C@]1(C)C[NH+]=C(N)N1c1cccc(OC)c1
",0.0792,0.799712602282,3.794409914625709
"CN(C)c1ccc(Cl)cc1NC(=O)CN(C)c1ccccc1
",3.4809,0.896582431763,1.9767521087630493
"[NH3+]CCOCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
",0.2836,0.7359028242199999,3.623321757135285
"CC[C@H](C)C(=O)N1CCCC[C@H]1CC
",2.8236,0.676408156376,2.79397924607321
"O=C(CCSc1cc(-c2ccccc2)ncn1)Nc1cccc(Cl)c1
",4.9179,0.473508656429,2.0645321634685274
"Cc1[nH+]ccn1CCCCNC(=O)N1CCCC[C@@H]1C1OCCO1
",1.32782,0.805135297439,3.9012466441401465
"CC(=O)Nc1ccc(/C=C/C(=O)c2cccc(OCC(=O)N(C)C)c2)cc1
",3.0081,0.5973366673480001,2.057629961838021
"Cc1c(C(=O)N2C[C@@H](C)S[C@H](C)C2)cnn1-c1ccccn1
",2.54172,0.852655597562,3.278765441885445
"Cc1noc(CCN[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)n1
",2.9045400000000003,0.746629340339,2.8437112142758934
"CN(Cc1csc(Br)c1)C(=O)c1cc(C#N)cs1
",3.715980000000001,0.8300366774,2.7969628106072992
"Fc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)ccc1Br
",4.0548,0.84096189933,4.1123168286711005
"C[NH+](C)[C@H](CNC=C1C(=O)NC(=S)NC1=O)Cc1ccccc1
",-1.2534,0.314576887235,3.8576887573547314
"Cc1ccc(-c2nc(CC[NH3+])n[nH]2)cc1
",0.56452,0.7798349456389999,2.9840254264962236
"CC1CCC(Oc2cc(CNC(=O)N[C@H](C)CO)ccn2)CC1
",2.2191,0.752004353202,2.864486867561832
"COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(F)c(F)c3F)[C@H]2c2ccccc2OC)cc1
",5.2441,0.4682701526300001,3.0998634296068195
"CO[C@H]1CCCC[C@H]1NC(=O)N1CC[C@H](CSC)C1
",2.3385,0.863249659207,3.475444828952977
"O=Cc1ccc(COc2ccc(I)cc2)o1
",3.2757,0.628020941983,2.192045465314885
"CCC(=O)N1CCC[C@H]1[C@H]1CCC[NH+]1CCCS(C)(=O)=O
",-0.1306,0.765636338178,4.7144898153212855
"C[C@H](Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccnc1
",2.6768,0.662701076845,2.4462931774857672
"O[C@@H]1[C@@H](CCl)O[C@@H](n2cnc3c(N[C@@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@@H]1O
",1.2848,0.694954669728,4.930038901064346
"CCc1nn(C)c(CC)c1CNC(=O)Nc1cc(C(C)C)on1
",2.978,0.848451305527,2.858704608138668
"CCC[C@@H]1CC[C@@H]([NH3+])[C@H](C[NH+](C)CC(C)(C)O)C1
",0.0989,0.638430308559,5.472832547380248
"COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCSC(C)(C)C2)c1C
",2.81674,0.671060099781,3.359738682480834
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1
",2.6612,0.7953763433300001,3.333994586175032
"C[C@@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1cccnc1
",2.0919,0.780374942086,3.490367038746069
"CC[C@H](C(=O)NCc1cc(Br)ccc1OC)n1nc(C)n2c(cc3occc32)c1=O
",3.58922,0.450964701298,3.2677023783828245
"CCCCCc1nnc(NC(=O)c2cnc3c(C)cccn3c2=O)s1
",2.83942,0.68047511261,2.4010772383434897
"O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1
",2.3829,0.897944390454,2.2294056028239826
"Cc1nc2n(n1)[C@H](c1ccccc1F)C1=C(C[C@H](c3ccco3)CC1=O)N2
",3.73432,0.728486831996,3.68714592399424
"Cn1cc(C#N)cc1C(=O)Nc1nc2ccccc2s1
",2.75878,0.780945831681,2.325117414824636
"Cc1ccc(/C=C/C(=O)NCc2cccnc2)cc1Cl
",3.37302,0.858904425842,1.959581382435973
"O=C(CN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)Nc1ccc(O)cc1
",3.7134,0.337697706559,2.280814275431892
"COCC[NH+]1C[C@H]2CC[C@@H]1CN(Cc1[nH]c3ccc(Cl)cc3c1C)C2
",2.25522,0.856723683,5.237706038396429
"O=C(Nc1ccc2c(c1)CN(C(=O)Cc1ccsc1)CC2)c1ccccc1Cl
",4.7812,0.642739538365,2.169274211329329
"NC(=S)[C@@H]1CCCCN1Cc1nccs1
",1.7837,0.825150190095,3.0228651700452804
"CCN(CC(C)(C)O)C(=O)c1cccc(Cl)c1
",2.573,0.896375481055,2.149205043379018
"Cc1ccc(C(=O)NCCNC(=O)N2c3ccccc3C[C@H]2C)cc1F
",3.02472,0.819398968216,2.570913803797138
"COc1ccc(F)c(C[NH+]2CCC[C@]3(CCN(C(=O)Cn4cccn4)C3)C2)c1
",1.1284,0.847702547323,4.621599874253692
"COC1CC[NH+](Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1
",3.34984,0.726676527785,3.285804125859244
"Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)NN1C(=O)NC2(CCCCC2)C1=O
",0.0308,0.6683794354770001,4.889036284547043
"Cc1ncc([C@H](C)NC[C@@H](O)c2ccc(F)cc2)s1
",2.97482,0.8760800239000001,3.050597676474529
"CC/[NH+]=C(/NCC[C@@H]1CCC[C@H](C)C1)NC1CCN(C(N)=O)CC1
",0.3816,0.4414151852880001,4.0005737720633965
"O=C(NCc1cc(=O)[nH]c2ccccc12)N1CCC[C@@H]1C1CCCC1
",3.3923,0.8823173213519999,2.729431862417393
"CCSc1ccc(Cl)cc1C(=O)N[C@H]1CCC[C@H]([S@@](=O)CC)C1
",4.2616,0.726734024375,3.628846876351013
"C[C@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)Cc1ccc[nH]1
",3.1992,0.930197120502,3.4008428966887068
"Cc1cc(C)c(NC(=O)C(=O)NC(C)C)c(C)c1
",2.07496,0.790569469614,1.9710952950590173
"COc1cc(CNC(=O)Nc2ccc(Br)c(C)c2)cc(OC)c1OC
",4.10502,0.725538279839,1.9593187947050712
"C#CCNCC(=O)N[C@@H](C)c1nc(C)cs1
",0.85152,0.5987580274859999,3.1513704273865724
"CC[C@H](C)[C@H]([NH3+])c1nc2ncc(C)cc2[nH]1
",1.59542,0.8300537963879999,4.0333677651000315
"C[C@H]1CC(C(=O)Nc2ccccc2OCc2cccc(Cl)c2)C[C@@H](C)O1
",5.0611,0.7638785360979999,3.01993043379718
"CCOC[C@@H]1CCCN(C(=O)NCc2ccc(C#N)cc2)C1
",2.51638,0.907232325578,2.592052801732489
"O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1
",0.6082,0.852927520223,3.900070212652478
"CCC[NH2+][C@H](C[NH+](C)C)[C@@H]1CCOC2(CCC2)C1
",-0.1778,0.7005850315719999,5.9440374649846515
"CC[C@@H]1CCCN(c2cc([C@@H](C)O)cc[nH+]2)C1
",2.1804,0.874394898066,4.279221011452396
"Cc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1C
",4.69674,0.7740105457009999,1.988020923596565
"CC[C@@H]([NH2+]C[C@H](C)SC)c1cccs1
",2.5141,0.793161868784,4.676713565599835
"Cc1ccc2nc(NC(=O)c3cc(-c4ccccc4)on3)sc2c1
",4.51202,0.571724937596,2.0361321446493594
"CC(C)Oc1ccc2nnc(CCC(=O)Nc3ccc4cc[nH]c4c3)n2n1
",2.9641,0.542880775002,2.5850389795895
"CCN(C(=O)[C@H](C)NC(C)=O)[C@@H](C)c1cccc(OC)c1
",2.1293,0.876786014864,2.832527995098955
"Cc1cc(CN(C)C(=O)c2cccc(OCC(F)F)n2)no1
",2.29412,0.819937506335,2.6674345803897825
"COc1ccccc1N1Cc2cccc(N)c2C1
",2.7976,0.815137164517,2.0110544792463525
"N#C/C(=C\c1ccco1)c1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
",3.79818,0.704688434655,2.756306873689814
"[NH3+][C@@H](c1ccccc1)[P@@](=O)([O-])CCc1ccccc1
",1.8082,0.8513740464380001,3.5080655526235365
"O=C(Nc1cc(C2CCOCC2)[nH]n1)[C@H](Cc1ccccc1)n1cnnn1
",1.7127,0.691536818464,3.144982494295842
"COc1ccc(C(C)=O)cc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
",4.7637,0.217638846523,2.6469368224073198
"CC(=O)c1cccc(Oc2cccc(C)c2[N+](=O)[O-])c1
",3.89812,0.464358993842,1.9528990121746543
"CC(C)COc1ccc(C(C)(C)NC(=O)[C@H]2CCC(=O)N2)cc1
",2.3513,0.8467002329760001,2.833018668069018
"C[C@H]1c2ccsc2CCN1c1cc([C@@H](C)O)cc[nH+]1
",2.7392,0.91010947201,4.388173244931229
"C[C@@H](c1ccncc1)N1C[C@@H](C(=O)[O-])CC1=O
",-0.259,0.7452821051880001,3.5324315270006785
"COc1ccc(N2C[C@@H](C(=O)N3CC4(COC(C)(C)OC4)C3)CC2=O)cc1
",1.6596,0.8116283607100001,3.5285954882921238
"O=C(N[C@@H](CO)c1ccco1)c1ccccc1OC1CCC1
",2.6743,0.856769577936,2.6754352193149056
"CC[NH2+][C@@H]1CCN(c2cccc(F)c2)[C@H](C)[C@@H]1C
",2.0123,0.875262399073,4.310289260138325
"CC(C)c1nc(-c2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)[nH+]c2)no1
",2.7066,0.4745147211020001,3.2945791121229835
"CCn1nc(C)c(NC(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)c1C
",3.30874,0.880959006979,3.0756151712829882
"CCN(C(=O)CCCn1cc[nH+]c1C)[C@@H](C)c1ccc(C#N)cc1
",2.8722,0.7794956104780001,3.7168001688244177
"COC(=O)[C@H](c1ccc(F)cc1)N1CC[C@@H](C)[C@@H](O)C1
",1.7425,0.863997753002,3.1973887903770084
"CC[C@@H](NC(=O)NCC1(O)CCCCC1)c1c(C)nn(C)c1C
",2.48244,0.778314839894,3.1397153713657198
"CCCS(=O)(=O)[N-]c1cccc(C(=O)N2CCC[C@@H]2c2ccc[nH]2)c1
",3.737,0.82702196827,3.797431230172924
"COc1cccc(CS(=O)(=O)CC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
",2.5509,0.851299488389,3.1427291556189454
"Cc1ccccc1C(=O)N1CCC([C@H](NC(=O)c2cccs2)C(=O)N2CCCCC2)CC1
",3.71982,0.728993355155,2.7662231745193093
"C[C@@H]1CCCC[C@@H]1NC(=O)COc1ccc(Cl)cc1Br
",4.1762,0.840468029339,2.663620499728552
"C[C@@H](NC(=O)COc1ccccc1C#N)c1nc2ccccc2[nH]1
",2.69078,0.7526916997249999,2.556365306347504
"O=C(c1coc(COc2ccc(F)cc2Cl)n1)N1CC[C@@H]1c1cccs1
",4.6948,0.603445866942,2.948578714229173
"CN(C)S(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccccc1
",1.3331,0.8734592841359999,2.1099878498969105
"Nc1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)cn1
",2.3193,0.880498771934,2.725527119338981
"CN[C@]1(C(=O)OC)CC[C@@H]([NH+](C)C[C@@H]2CC[NH+](C)C2)C1
",-2.2806,0.5289953106759999,6.217993191027533
"C[NH+](Cc1ccc2c(c1)OCCO2)C[C@@H]1COc2ccccc2O1
",1.3125,0.929251291707,3.8127307059745568
"C[C@@H](NC(=O)C[NH2+]C1(C(N)=O)CCCC1)c1ccco1
",-0.1817,0.695062853858,3.9882298553217854
"COC[C@H](C)OC(=O)c1cc(S(N)(=O)=O)c(C)cc1F
",0.97322,0.829630345475,2.8110576237072458
"COc1ccc(Cc2noc(C3(C)CC[NH2+]CC3)n2)cn1
",0.6789,0.911140960541,3.7045238221976167
"CCOC(=O)C1=NN(c2ccc(Cl)cc2[N+](=O)[O-])[C@@](C)(C(=O)[O-])C1
",0.8859999999999999,0.442945882754,3.538693326832453
"COc1ccc(/C=C/C(=O)O[C@@H](C)[C@H]2CCOC2)cc1OC
",2.6852,0.594756944933,3.073471645359392
"CC[NH+](Cc1cc(F)cc(C#CCCO)c1)[C@H](C)COC
",0.9993,0.7461878556489999,4.409336180017483
"CCOc1ccc(NC(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)cc1
",2.33702,0.788198101857,2.172729467739586
"COc1cccc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)C2CC2)c1
",3.3415,0.754951285917,2.0937679510021208
"Cc1ccc2c(c1)N(C(=O)COC(=O)c1ccc(Cl)cc1)CCO2
",3.23082,0.788800992967,2.0045479623610594
"Cc1cc(F)ccc1CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
",3.42702,0.8475911912019999,3.3009832126228367
"Cc1[nH]c2ccc(C(=O)NCc3nc(-c4cccnc4)n[nH]3)cc2c1C
",2.8948400000000003,0.524577020827,2.429326720232892
"Cc1cccc(N2C[C@H](c3nnc(NC(=O)COc4ccccc4)s3)CC2=O)c1
",3.38452,0.662723122225,2.653050410023001
"C#CCN(CC(=O)[O-])C(=O)CSc1nncn1C(C)C
",-0.8372,0.503795368827,3.395541436417078
"CC(C)(C)CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.4507,0.829864590484,1.9217617509958116
"COCc1ccc(C[NH+]2CCN([C@H](C)C(F)(F)F)CC2)cc1
",1.4843,0.894654754454,4.1254466046508815
"COc1cccc([C@@H]2[C@H]3C[NH2+]CC=C3[C@@H](C#N)C(=N)C2(C#N)C#N)c1OC
",1.11371,0.7881001890100001,4.731159795984431
"CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](CCC(C)C)C1
",3.87792,0.701467869761,4.103165226347191
"O=C(Cc1c(F)cccc1F)c1cc2c(s1)CCCC2
",4.3305,0.7374332454449999,2.31104292089751
"CCCc1nc(COc2c(F)cc(C=O)cc2F)cs1
",3.7653,0.7395200256899999,2.5198754107760544
"COC(=O)c1cccc(Nc2nc(N)c(C(=O)CC(C)C)s2)c1
",3.4843,0.606903160939,2.378462849896911
"[O-]c1cc(C(F)(F)F)nc2n[nH]c(-c3cccs3)c12
",2.7788,0.7425351998549999,3.300768246862688
"O=C(c1ccc(-n2cccn2)cc1)N1CCC2=c3ccccc3=[NH+][C@H]2[C@H]1c1ccccn1
",0.7878,0.54181299352,3.9685118197810567
"CCCc1cc(=O)n(CC(=O)N(C)c2ccccc2)cn1
",1.8588,0.847755869314,2.2135570493761065
"COc1cc([N-]S(=O)(=O)c2cc(C)c(C(=O)[O-])s2)cc(OC)c1
",1.83132,0.787567868356,3.7089154553559673
"OCCCN1CCCc2cc(F)cc(F)c21
",2.0998,0.857862791697,2.3146469368867937
"CCc1c(C[NH2+]CC(C)C)cnn1-c1ccccc1Br
",2.9166,0.8567208556129999,3.3925885975892403
"Cc1csc(NC(=O)N(C)CCCOc2ccc(F)cc2)n1
",3.52342,0.808459047499,2.0953677740602075
"CCSCCC(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1
",1.5598,0.7467910161560001,2.6170128512014
"CN(C)c1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-]
",2.7163,0.6719114499940001,2.2324454771960944
"Cc1ccc([C@@H](CNC(=O)C[C@@H]2C=CCC2)[NH+]2CCCC2)o1
",1.78032,0.792762927114,4.6342789887216735
"CCc1nncn1CCNC(=O)NC[C@@H](O)c1ccccc1F
",1.0124,0.719534665827,2.9434269859050257
"Cc1cnc(CCNC(=O)c2[nH]nc(C3CC3)c2Cl)s1
",2.67792,0.888043938257,2.9372034327540746
"COc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)OCCCO2
",4.1618,0.800301706646,2.138701236176642
"CC(C)/C(=C\c1cccc(C2CC2)c1)CO
",3.5957,0.7946499197570001,2.589861062760919
"CO[C@]1(C)Oc2ccc3ccccc3c2C[C@@H]1Br
",3.9008,0.7194855994149999,3.452361597685204
"CC(=O)c1ccc(Nc2ncnc3c2c(C)c(C)n3-c2ccc(F)c(F)c2)cc1
",5.2617400000000005,0.464026049301,2.3514700497263537
"Cc1ccc(CNC(=O)/C=C/c2cccc(C)c2)cc1
",3.63304,0.8184102392110001,1.72500567393395
"Cc1ccc(C(=O)Nc2ccc3nc(S(=O)(=O)CC(C)C)sc3c2)cc1F
",4.42582,0.651027197503,2.350599558511618
"CCc1cccc(C)c1NC(=O)N1CC[C@@H](C)[C@@H](O)C1
",2.79202,0.867053342167,2.921091798429851
"COC(=O)N(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",3.5688,0.866066965243,2.177467002635421
"CN(C(=O)CN1CCO[C@H](CO)C1)c1ccccc1
",0.3425,0.871224103653,2.6076571426490047
"O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CCCN(c2nc3ccc(F)cc3s2)C1
",3.8445,0.520141471781,2.7863004811283663
"COc1cccc(N2C(=O)N=C(O)[C@@H](/C=[NH+]/Cc3ccc4c(c3)OCO4)C2=O)c1
",0.8148,0.7356226158020001,3.817292181504533
"CCCN1C(=O)c2ccccc2N[C@H]1c1cccc(OCC(C)C)c1
",4.6979,0.793253362857,2.687295368851148
"CC(C)n1c(Sc2ccc(S(N)(=O)=O)c(N)c2)n[nH]c1=O
",0.5331,0.713622230743,2.7776504885640385
"Cc1nsc(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)n1
",3.39922,0.7554247753669999,2.96965367710718
"Cc1c(C(=O)N(C)Cc2ccc(Cl)cc2)cnn1-c1ccncc1
",3.50132,0.7135890595800001,2.1183368763882093
"CCCc1cc(NCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)n(C)n1
",4.2823,0.8182812867,2.7699001156841767
"CCN(C)S(=O)(=O)N(CC(N)=O)Cc1ccccc1
",0.1704,0.7946407110379999,2.2717575408095847
"COc1ccc(Cl)cc1-c1n[nH]c(SCC(C)(C)O)n1
",2.9967,0.8217924133140001,2.6867502009858435
"CC[NH2+][C@@H](c1ccc(OC)c(Cl)c1)[C@]1(C)CCCO1
",2.5421,0.9001418377860001,4.173029606808346
"C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(c3nncn3C(C)C)CC2)c1
",2.3431,0.6984022437999999,2.5917298787861824
"Cc1ccc2ncc(C(=O)NC[C@H](C)N3CCOCC3)n2c1
",1.09322,0.930582398026,2.902619834699524
"CCc1nc(-c2cc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)ccc2OC)no1
",3.7817,0.559415856812,2.243972633420059
"CCCCc1noc([C@H]2NCCc3ccccc32)n1
",2.6473,0.911261725359,2.9219602562021176
"CC[C@H](C)C[NH+]1CCC(C(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)CC1
",1.9297,0.8065894324289999,4.345762424030242
"Cc1nn(C)c(=O)c(C(=O)NCCCOCC2CCOCC2)c1C
",0.96024,0.760434104338,2.521783894690362
"COc1ccc(-c2cc(N3CCN(C(=O)[C@H](C)Oc4ccccc4F)CC3)ncn2)cc1
",3.4074,0.5782178758609999,2.6604174889005794
"Cc1ccc(F)c(NC(=O)C(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)c1
",3.01352,0.810381028644,4.313635005626272
"Cc1ccc([C@@H]([NH3+])[C@@]2(C)CCCO2)cc1
",1.84712,0.792606987827,3.8632196912728993
"Nc1ccc(S[C@H]2CCCCNC2=O)cc1
",2.0296,0.776209749371,2.8081806432576566
"COc1cccc(-c2cc(C3(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)no2)c1
",2.7455,0.599332538376,3.4570629830907267
"Cc1nn(C)c(C)c1CCC(=O)N[C@H](C)Cn1cc[nH+]c1
",0.79004,0.8685416001240001,3.890642712571687
"COc1ccc(N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1F
",2.3723,0.7579161031739999,2.2771729378464407
"C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NC[C@H](O)c4ccc5c(c4)CCO5)cc1c32
",1.8061,0.639567103857,3.4734726597508034
"CCCCN(c1nc2nc(C)c(Cl)c(C)n2n1)S(=O)(=O)c1ccc(C)cc1
",3.69836,0.604673560077,2.63693802005008
"CC[NH+](CC)C[C@@H]1CCN(c2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)C1
",2.11122,0.599016768523,3.6940719477371378
"COc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1
",3.7319,0.907310619548,1.9742902786919403
"C[S@](=O)c1ccc(CN2CCN(C3=[NH+]CC(C)(C)S3)CC2)cc1
",0.5036,0.877195023591,3.865525447443488
"C[NH2+][C@H](c1cccc(C)c1C)[C@@H]1CN(C)CCO1
",0.86834,0.874361579884,4.061694394065293
"O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N1CCC1
",4.5310000000000015,0.474921347578,2.317797225713319
"C[C@@H]([NH2+]Cc1ccsc1)c1ccc2c(c1)OCO2
",2.3014,0.918813678288,3.696126914908371
"COCCNC(=O)CN(C)c1nc2ccccn2c1[N+](=O)[O-]
",0.4413,0.461783929939,2.6053402550429983
"C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",2.9301,0.834092995688,2.917706303690885
"C[C@H](NC(=O)Nc1ccc(Oc2cccnc2)nc1)[C@H]1CCCO1
",2.9579,0.8728407592190001,3.077960035799662
"CC[C@@H](NC(=O)[C@H](C)CC1CCCC1)c1nc(C)cs1
",4.23522,0.8183096115530001,3.2452850601681136
"O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccc(C(F)(F)F)c1
",4.9269,0.66164605043,2.3562142735263336
"C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccccc1
",2.2430000000000003,0.939206527874,2.929134106431828
"Cc1cc(C(=O)N(C)c2c(Cl)cccc2Cl)c(F)cc1F
",4.85662,0.736726504438,2.2766323566959055
"CCN[C@]1(C#N)CCC[C@H](OCCC(C)(C)C)C1
",3.25368,0.8033450909630001,3.727969816357288
"Cc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
",4.77202,0.6055538710130001,2.658256173424993
"O=C(Nc1cccc(Cl)c1)N(Cc1cccnc1)C[C@H]1CC=CCC1
",5.1254,0.726142317626,2.7757064672646
"N#Cc1cnc(S[C@@H](C(=O)Nc2ccccc2)c2ccccc2)nc1N
",3.4025800000000004,0.522294853659,2.6504267142291735
"CCOc1ccc2[nH]c(C)c/c(=N\c3cccc(C(=O)[O-])c3)c2c1
",2.47092,0.801066928345,2.8793968311393403
"Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",2.68322,0.68751423265,2.5647284158747454
"CN1CCO[C@H](C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C1
",-0.2838,0.7583409525910001,4.185549635541567
"Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCC(F)(F)F)c12
",3.66282,0.659170555937,2.259667958584668
"CCCNC(=O)[C@@H]1CCC[NH+](Cn2nc(C)n(C3CC3)c2=S)C1
",0.83601,0.767845104508,4.4750658372010585
"C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sccc2c1=O
",3.4408,0.3659897655960001,2.344640739165957
"Cc1ccc(OCC(=O)Nc2cc(-c3ccccc3)no2)cc1
",3.66752,0.759829188504,1.8743586019060936
"COc1ccccc1[C@@H]1c2cccn2CCN1C(=O)c1cccc(F)c1
",3.8812,0.6950873861560001,2.6046697911522507
"Cc1ccccc1CN1CCN(CC(=O)N2CCOCC2)C(=O)C1=O
",0.02462,0.7423055206129999,2.2382581700878017
"Cc1ccc(CCNc2ccc(C(=O)Nc3nncs3)cn2)cn1
",2.54342,0.714912761805,2.3903404962977106
"CS[C@@H](CO)[C@@H](C)NC(=O)Nc1cnccc1C
",1.62392,0.765730027164,3.457958513374555
"C[C@H](Nc1ccc(CO)cc1)C(=O)NCCc1ccc2c(c1)OCCO2
",2.1094,0.710858251915,2.5357011757676347
"O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCc2n[nH]c(-c3ccc(-c4ccccc4)cc3)c2C1
",1.325,0.638700835685,3.9961490117665504
"CC1(C)C(=O)N(CC(=O)Nc2cccc(C#N)c2)c2ccccc21
",2.82118,0.938832563371,2.095223159902762
"COc1ccc(-c2noc(Cn3nc(-c4ccc(F)cc4)ccc3=O)n2)c(OC)c1
",3.1649,0.477000482008,2.273970991593289
"C[C@@H](CNC(=O)Nc1c(F)cccc1Br)Cn1cccn1
",3.2425,0.8513946702249999,2.8443941489786475
"CCc1cc(=O)n(CC(=O)NCCc2ccccc2)c(-n2nc(C)cc2C)n1
",1.96714,0.684138165263,2.3537465904270256
"Cn1cc(CCOc2ccc3c(c2)OC2(CCCCC2)CC3=O)cn1
",3.7097,0.8274298865549999,3.0249049920275093
"Cc1ccc(F)c(NC(=O)C(=O)N2CCC[C@@H](C)C2)c1
",2.33112,0.802522681824,2.4796306145625446
"CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
",4.3583,0.431076834021,2.379377618462838
"FC(F)c1nnc2ccc(Nc3cccc(N4CCCCC4)c3)nn12
",3.7958,0.756528948242,2.5010805301703196
"O=C(Cc1ccc[nH]1)N[C@@H]1CC[NH+](Cc2ccc(C(F)(F)F)cc2)C1
",1.5496,0.7583674075,4.248010026568547
"Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(C)C[C@@H]1C
",1.21264,0.771811900228,3.0133009175928467
"CC[NH+](CC)CCOC(C)=O
",-0.5258,0.570262035565,4.258253386695108
"C[C@@H](CNC(=O)N[C@H](C)C[NH+]1CCCCC1)Nc1ccccc1
",1.2435,0.618444510549,4.113078992795463
"CN(Cc1cccs1)C(=O)C[NH+](C)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",0.1869,0.820754738714,4.488201037487012
"CSc1nc(C)c(CCC(=O)Oc2ccc(F)cc2)c(=O)[nH]1
",2.47752,0.395855698753,2.397834075976164
"Cc1nn(-c2ccccc2)c(Cl)c1CSCc1ccon1
",4.25552,0.6761169756990001,2.5643044022732795
"O=C1c2cc(S(=O)(=O)[O-])ccc2CC[C@@H]1S(=O)(=O)[O-]
",-0.3666,0.7057501060439999,3.844616322136184
"CCN(C(=O)CS(=O)(=O)c1nnc(-c2ccccc2)n1C)C1CC1
",1.2667,0.7937538009559999,2.527730006787221
"CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(C(=O)NC)cc2)C1=O
",3.3228,0.691145067588,2.6958004710730616
"COCCOC1CCN(C(=O)N[C@H](C)c2ncc(C)s2)CC1
",2.34952,0.8155789155740001,3.021578537287257
"COc1ccc(F)cc1NC(=O)N1CCC[C@@H](Cn2ccnn2)C1
",2.3699,0.932915702463,2.793150590628441
"C[C@@H]([NH2+]CC1([C@H](O)c2ccccc2)CC1)c1ccc(S(N)(=O)=O)cc1
",1.4722,0.7034537794969999,3.7886478898687503
"Cc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c(C(F)(F)F)cc(=O)oc12
",4.72892,0.330407592508,2.560031193710575
"CCCCc1noc(C[C@@H](C)O)n1
",1.3355,0.757973522182,2.8410274363128
"Nc1cc(C(F)(F)F)ccc1CS
",2.7174,0.534552702666,2.4800356776106347
"Cn1c(C(=O)N(CCC(N)=O)c2ccccc2)cc(Cl)c1Cl
",2.8541,0.902686181398,2.380857972571372
"COc1ccc(CCNC(=O)C2CCN(c3ncnc4[nH]cnc34)CC2)cc1OC
",1.9454,0.616688347951,2.4697424677514537
"C=C(C)[C@H](O)C1CCC(C)CC1
",2.7497,0.625159466458,3.0742773246348887
"Cc1nonc1C[NH+](C)Cc1ccccc1Oc1ccccc1
",2.38522,0.759754520704,3.4936582285085764
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)/N=C3\NCCS3)CC2)c1C
",2.53998,0.828489626068,3.0966134878255485
"C[C@H](CNC(=O)[C@H]1CCOC1)c1nc(-c2ccccc2)no1
",1.9928,0.918329483785,3.005235719490905
"C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)C1
",3.582,0.411780337798,2.8561605949530118
"CCO[C@H]1C[C@H](N(C)C(=O)C(=O)c2c(C)nn(C)c2C)C1(CC)CC
",2.66184,0.558554898081,3.9510610853689023
"Cc1nonc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",0.79032,0.859843193989,2.388219148264556
"CNC(=O)NCC(=O)N1CCC[C@H]1Cc1ccc(C)cc1
",1.45752,0.8900620556659999,2.5185847617557013
"CN1C(=O)Cc2cc(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)ccc21
",3.6386,0.451370602288,2.5147129289354986
"C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)nn1
",-2.8708,0.446294351149,4.4965797309006295
"CNC(=O)c1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1
",3.5461,0.552423612608,2.2492713791494983
"C=CCOC(=O)c1sc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1C
",4.55932,0.357589015052,2.6452704822255804
"O=C(N[C@@H](CO)c1ccco1)c1coc(-c2ccccc2)n1
",2.398,0.755008541862,2.762583158875348
"C[C@@H]1CSCCN1S(=O)(=O)c1ccc(C[NH3+])cc1F
",0.6936,0.909252722119,3.5741049730237577
"CC(C)Cc1ccc(CC(=O)OC[C@H]2CCC(=O)N2)cc1
",2.2494,0.819102584454,2.6805589468925994
"COCc1cc(C(=O)N[C@H](CC(C)C)c2ccccc2C)no1
",3.64662,0.824317306835,2.738248853508578
"Cc1c(C(=O)NC(C(N)=O)C(N)=O)cnn1-c1ccccc1
",-0.7502800000000001,0.654648101291,2.258931049494448
"Nc1nc(NCc2ccco2)nc(N(c2ccccc2)c2ccccc2)n1
",4.1287,0.514713031243,2.3266488464534056
"Cc1ccc(O)c(C[NH+]2CCC(c3nc[nH]n3)CC2)c1
",0.78122,0.786853313417,4.235815530139448
"CC(C)C[NH2+][C@H]1CC[NH2+]C[C@H]1C
",-0.8224,0.583578963502,6.2751472147959015
"CC1(C)CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
",2.56338,0.8580357125820001,2.3015804107760527
"CCc1ccccc1N1Cc2ccc(N)cc2C1
",3.3514,0.7977315767890001,2.052885840193097
"CC1=C[C@@H](C(=O)N/N=C/c2ccc(C)cc2)N=N1
",2.18332,0.642350933718,3.383360125870549
"COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4C)ccc3C)sc2c1
",4.97484,0.399483351684,2.128143280857476
"CC[C@@H](C(=O)NCc1ccccc1)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
",4.0834,0.580485894978,2.7400169733117306
"COc1ncc(C)cc1[N-]S(=O)(=O)c1cc(C)c(F)cc1F
",3.37934,0.846225085686,3.3636886766130925
"CC1(NC(=O)[C@@](C)(N)C(F)(F)F)CCCC1
",1.715,0.7751694155230001,3.5206639290069024
"Cc1c(F)cccc1NC(=O)C(=O)N1CCC[C@@H](NC(=O)C(C)C)C1
",1.83582,0.822990667558,2.7065416374127444
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1ccc(Br)cc1C)CC2
",1.46032,0.882618777789,5.369672234889173
"Cc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1C
",4.08694,0.570871392811,2.1110847526215544
"O=C([O-])COc1ccc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1
",1.2336,0.371425602469,2.658127116230336
"CC[C@H]1C[NH2+]CC[C@@]12CC[NH+](C(C)C)C2
",-0.3369,0.647486672802,6.8630049689246295
"O=C(N[C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1)c1cc(C2CC2)[nH]n1
",2.5613,0.758492983819,4.249056894784003
"Cc1ccccc1-n1cc(C(=O)NCCc2ncnn2C)cn1
",1.28172,0.778771643145,2.367234178568239
"OC[C@@H]1CCO[C@H]1c1ccccc1OC(F)(F)F
",2.6551,0.906388069702,3.2383633171422166
"NC(=O)c1cccc2c1N[C@@H](c1c[nH]c3ccccc13)[C@@H]1CC=C[C@H]21
",4.0933,0.59648506899,3.4824727626307452
"C[C@@H](NC(=O)Nc1ccc(N(C)C)cc1)c1ccc(Cl)cc1Cl
",4.9421,0.7835933010330001,2.345029657080005
"Fc1cc(C[NH+]2CCC[C@@H](n3cccn3)C2)ccc1Cl
",2.0956,0.923834818769,4.408642572483384
"Cn1cccc1C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1
",2.4067,0.836744900851,2.0460332779089203
"Nc1ccc(-n2ccc3ncncc3c2=O)cc1
",1.3629,0.656536815827,2.272821343151678
"CC[C@@H](C(=O)NCc1cccnc1)n1cc(C(C)=O)c2ccccc21
",3.5064,0.685347425533,2.716202627789393
"Cc1ccccc1C(=O)NCC(=O)N1CCOC[C@H]1C1CC1
",1.36222,0.923360530363,2.647622954160706
"CC[C@@H](C)CN(CC)C(=O)N1CC[C@@](CC)(C(=O)[O-])C1
",1.3264,0.74661973818,3.818340000039562
"CCC[NH+]1CCCn2nc(CNC3CC[NH+](Cc4ccccn4)CC3)cc2C1
",-0.1862,0.640743796155,5.006584943663578
"Cc1cc(C)c(C(=O)Nc2ccc3c(c2)CCCN3C)c(=O)[nH]1
",2.62644,0.892987748212,2.3090544364353733
"O=C(NCc1ccnc(OCC(F)F)c1)NC1CCCCCC1
",3.2475,0.775827691657,2.35711389884796
"CN(C)C(=O)C[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1
",-3.1296,0.435966989181,4.129415868182004
"CCCO[C@@H]1CCCN(C(=O)Cc2ccccc2F)CC1
",3.1759,0.8222781341419999,2.4215974605822983
"CN(C)c1ccc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1
",2.5632,0.681947783903,2.079906980015542
"CC(C)(CO)[NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1
",-1.0077,0.702836734577,4.013351191221453
"CCOC(=O)N[C@H](C(=O)Nc1cccc(Cl)c1O)C(C)C
",2.7548,0.725232579118,2.4660645484943853
"CON(C)C(=O)CNC1(c2ccc(F)cc2)CCOCC1
",1.4408,0.843974391085,2.6977617429875806
"CC[NH+]1CCC[C@H]1CNC(=O)NC1(c2ccccc2)CCC1
",1.4322,0.764701198718,4.257765973611784
"CC[NH+]1CC[C@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(Cl)c(F)c1
",0.0002,0.815822162303,4.532224013702038
"Cc1sc(NC(=O)[C@@H](C)n2c(=O)cc(C)c3ccccc32)c(C(N)=O)c1C
",3.28686,0.711398965409,2.8499691802810894
"COc1ccc(C(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])cc1O
",0.0492,0.8329750028049999,3.175707462765515
"O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)o1
",4.2452,0.461304569007,2.5278600413765306
"COCc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2F)cc1
",3.9708,0.664575129186,3.180279164198748
"Cc1cc(CN2CC3(CCCC3)[NH2+]C[C@@H]2C)cc(C)c1F
",2.52284,0.886049183622,4.530338680132687
"COc1cc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC
",4.77404,0.379054795496,3.0726169767228138
"Cn1ncc2c(N3CCN(C(=O)CCCn4c(=O)oc5ccccc54)CC3)ncnc21
",1.4002,0.484936881169,2.5241606266793197
"COCCN(CCC#N)c1cc(N)cc(S(N)(=O)=O)c1C
",0.5911,0.7238339666079999,2.7984642248277734
"CCC[C@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)OC
",1.31738,0.80772237136,2.741353284758123
"C=CCc1c(Cl)nc(Cl)nc1Cl
",3.1653,0.431011233748,2.899869446023221
"CCCN[C@]1(C#N)CC[C@@H](N2C[C@H](C)OC[C@@H]2CC)C1
",2.30018,0.840079956009,4.247749812384168
"C[C@@H](NC(=O)c1ccc(=O)n(C)c1)c1ccccc1
",1.8763,0.916946475191,2.2474335819329903
"COc1cc(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1OC
",4.2724,0.6900489291590001,2.3041729944184013
"COc1ccc(N2C[C@H](NC(=O)NCCCO)CC2=O)cc1
",0.4821,0.680472106135,2.5020127804634367
"CCC[NH2+]Cc1ncoc1-c1c(F)cccc1F
",2.0932,0.832472899691,3.711722213322231
"COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1
",4.2243,0.542445203525,4.462199446615092
"Cc1ccncc1NC(=O)NCC(C)(C)[C@H](O)C(C)C
",2.55462,0.773599422411,3.0151523931613053
"C[C@@H](CO)NC(=O)c1ccc(NCc2cnc(Cl)s2)cc1
",2.5192,0.76156595533,2.682403536201594
"O=C(N[C@H]1CCCc2ccccc21)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
",4.8504,0.6374653326899999,3.0691322003565347
"Cc1ccc(C(=O)N2CCSc3ccccc32)c(F)c1
",3.88662,0.767068342247,2.10708421644407
"Cl[C@@H]1CCCC[C@@H]1[C@@H]1CCOC2(CCSCC2)C1
",4.4764,0.629644183703,4.672528412334897
"CCOC(=O)c1ncoc1-c1ccccc1C(=O)NC[C@H]1CCCO1
",2.4271,0.809433980915,2.8062754609421545
"c1cc2c(s1)CCC[C@@H]2[NH2+][C@H]1CCO[C@]2(CCOC2)C1
",2.027,0.90997229879,5.260404238918745
"Cc1cccc(N/C([O-])=C(\C#N)C(=O)Cc2c(C)nn(CC(C)C)c2C)c1
",2.7835400000000003,0.459729359465,2.9966134223227416
"C[C@@H]1COCCN1C(=O)Cn1ncc2ccccc2c1=O
",0.6438,0.8278229356550001,2.7087205375053753
"C[C@@H](OC(=O)c1cccc(F)c1)C(=O)NCc1ccc2c(c1)OCO2
",2.4161,0.842755211591,2.409410861808894
"O=C(NCCc1cccs1)C1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
",3.3707,0.6067472323390001,2.186743002977174
"CN(C)c1ccc(F)c(C#N)c1
",1.76338,0.636675108552,2.1347223306386063
"C[C@H](OC(=O)C1CCC(C(N)=O)CC1)c1nc2cc(Cl)ccc2n1C
",3.1226,0.834115729085,2.912555644888643
"COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccccc3c2=O)cc1
",3.4816,0.476647093753,2.083581522615715
"CC[C@@H]([NH2+][C@H](C)CCN1CCOCC1)c1ccc(Cl)cc1
",2.4653,0.837392712088,3.7398638192747793
"COC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccc(-n3cncn3)cc2Cl)C1
",1.3858,0.913093864045,4.060240514144843
"Clc1ccc([C@H]2OCC[C@@H]2Nc2ccc3nnc(C4CC4)n3n2)cc1
",3.5972,0.754893564874,3.44596770477689
"Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NC(C)C)s1
",2.85662,0.783309877082,2.288290209271304
"COCCc1ncc(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)cn1
",1.6321,0.7443208706610001,2.1431727074001508
"CC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1
",2.9652,0.621923700535,2.2623872741289692
"O=C(CCN1CCCC1=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1
",2.7067,0.7681608112109999,1.9622679292780472
"Cc1c[nH+]ccc1N1CCCN(C(=O)COCc2ccccc2)CC1
",2.06462,0.8407401534710001,2.8741983383894976
"CO[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(C[NH3+])o1
",-0.3476,0.746599178588,5.141284593923383
"C[NH2+][C@H]1[C@@H]([S@@](=O)CCS(C)(=O)=O)CCC1(C)C
",-0.4699,0.7699003045980001,5.090259087315637
"O=C(NNC(=O)c1ccc(Cn2cccn2)o1)NC12CC3CC(CC(C3)C1)C2
",2.4372,0.705825344726,3.84835344184837
"COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1
",2.46528,0.554719849329,2.9026365859531063
"CCC[NH+]1CCN([C@@H](CC)CC(N)=S)CC1
",0.0517,0.666067078106,4.8429424553586
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H](CO)c1ccco1
",2.54132,0.885511291891,3.2540766853478096
"Cc1c([C@@H](C)[NH2+]C[C@@H]2CN3CCCC[C@@H]3CO2)oc2ccccc12
",2.61892,0.934625438646,4.199004220554009
"CC(C)C[C@@H]1COCCN1C(=O)NNC(=O)Cc1ccccn1
",1.1118,0.824838001276,3.0200047373843155
"C[C@@H](OC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F)c1ccccn1
",3.7677,0.783332818987,3.294250838975847
"Cc1cnn(C[C@@H]2CCCCN2C(=O)[C@H]2CCS(=O)(=O)C2)c1
",1.00732,0.842905979032,3.348052042381723
"OCC[C@H]1C[NH+](Cc2cccs2)CCN1Cc1ccccc1F
",1.5389,0.845941636717,4.0963712691758
"Cc1nnsc1C(=O)N(CCC[NH+](C)C)c1nc2c(C)c(Cl)ccc2s1
",2.59944,0.6761626745139999,3.512019874079046
"CC(C)CC[C@@H](C)NC(=O)c1nccnc1N
",1.6133,0.8205986108329999,2.7085281811880098
"C[C@H](CC(=O)Nc1cccc(F)c1)[NH2+]C[C@H](O)C1CCOCC1
",0.8937,0.7075802988850001,3.7996376049525367
"CCCC[C@H](COC)NC(=O)c1n[nH]c(=O)[nH]1
",0.033,0.645453108083,3.296293057015233
"Cc1c[nH+]cc([O-])c1Br
",0.64522,0.598917672324,5.469591468764019
"Cc1nnc(-c2ccc(C(=O)N(C)[C@@H](C)CNC(=O)OC(C)(C)C)cc2)o1
",3.03022,0.8542932202429999,2.8481293488796133
"CO[C@H]1CCC[C@H](OC(=O)CCc2ccc(C#N)cc2)C1
",2.99168,0.773148262954,2.9130592038901635
"COC(=O)c1ccc(N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)nn1
",2.8587,0.8608211086249999,3.2204342375507093
"COC(=O)c1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1
",3.5003,0.391561727466,2.6944399369152023
"C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2sc(CC)cc2c1=O
",3.81502,0.259176726965,2.7554459721778866
"N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1cccs1
",5.113580000000002,0.337355002692,2.357989682605565
"O=C(Nc1nnc(C(F)F)s1)N[C@@H](CCO)c1cccs1
",2.7824,0.7534289132649999,3.1745756352889467
"CCc1nnc(CN2CC[NH+](C3CCC(C(C)C)CC3)CC2)o1
",1.5473,0.901969654513,3.840871940806002
"CC[C@](C)([NH3+])C(=O)N(CCC#N)CCN1CCOCC1
",-0.52852,0.707960153962,3.5894879572198874
"C[C@@H]1CCC[C@@H](CCNC(=O)c2ncccc2C(F)(F)F)C1
",4.0466,0.877733784385,3.079816090707803
"CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1ccccc1Cl
",4.7608,0.518719792482,2.4429105631631494
"O=C(CCNC(=O)c1ccncc1Cl)NC1CCCC1
",1.9137,0.8767682577529999,2.002327131423826
"CCCCCC[C@@H](C)N1CCC(=O)N2CCC[C@@H]2C1=O
",2.5686,0.7000609691130001,3.12347846676152
"CC[C@](O)(c1ccccc1)C1(C[NH3+])CCC1
",1.6964,0.8031941673749999,3.695319728085872
"O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.4530000000000003,0.592929108305,2.1157853224404395
"C=CCOc1c(CNc2ccc(N3CCCC3)cc2C)c(C)nn1C
",3.81404,0.7544441764740001,2.5473647789718754
"CNc1snc(C)c1C(=O)O[C@H]1CC[C@H](C)[C@H](C)C1
",3.47472,0.84358198027,3.6835470971975552
"CCc1cccc(NC(=O)c2cc(C)c(C#CCO)s2)c1
",3.21502,0.8419597049140001,2.5296905565469032
"O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-]
",2.3231,0.662043185718,2.6500503545473872
"CC(C)c1ccc(-n2ccnc2SCC(=O)NCC2([O-])CCC2)cc1
",2.487,0.771449239735,2.777436510901916
"CC(C)(CS(=O)(=O)Nc1ccc(Cl)c(C(=O)[O-])c1)C(=O)[O-]
",-0.7787,0.760638008353,3.2624666973552454
"COc1ccc(C2(CNC(=O)[C@H](C)c3ccsc3)CCOCC2)cc1
",3.7248,0.8306427170469999,2.9696081532498457
"CN1C(=S)SC[C@@]1(O)c1ccccc1
",1.7952,0.741446070818,3.1681801063156385
"O=C(NCCc1nc[nH]n1)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
",1.3557,0.704247273478,2.7172031592535664
"COCCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1
",2.4711,0.6840492994959999,2.0099411556383693
"Nc1ccc2c(N[C@H]3CCN(c4ncccc4F)C3)ncnc2n1
",1.8319,0.763732308237,3.045981589195091
"COC[C@H](Nc1nc(Cl)c(C(=O)OC)s1)c1ccco1
",2.9757,0.817759722038,3.1787837014756306
"O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCCC(F)(F)F
",1.6118,0.819064079323,2.1528398649391853
"COc1ccccc1[C@@H](C)N[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.5426,0.545580782561,2.906373144576029
"COc1ccc([C@H](O)CNCc2cnc(N(C)C)s2)cc1
",2.0409,0.823493257086,2.731092714819585
"CSC(C)(C)CNC(=O)c1ccc(C)c(F)c1
",3.00552,0.8863881512899999,2.351414274148249
"O=S(=O)([O-])C[C@H]1CSSC[C@@H](CS(=O)(=O)[O-])SS1
",0.5904,0.5238140874639999,5.305050624834523
"Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(C)c3C)C(=O)[C@@H]2C)cc1
",3.40766,0.827421464939,2.5399516938800417
"c1cc(-c2nc(CN3CCCC4(C3)OCCO4)no2)cs1
",2.137,0.868732958207,3.3455291089339454
"O=[N+]([O-])c1cccnc1Sc1ncn(-c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)n1
",4.7025,0.221063089369,3.17509970981063
"COC(=O)[C@H](C)CNC(=O)Nc1cc(F)c(F)cc1Cl
",2.5488,0.662099391625,2.5995248169639162
"O=C(Cc1ccccc1)Nc1cc(NCc2cc(=O)n3cc(Cl)ccc3n2)ccc1F
",4.2803,0.453422834571,2.2623889239999766
"CCOCCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
",4.3737,0.623097233042,2.132186747240919
"C[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1
",3.2689,0.579882152056,2.8205775437525267
"CCOc1c(C(N)=O)cn(C)c1-c1nc2cc(NC(=O)C3CCCC3)ccc2n1C
",3.2051,0.642383732928,2.621058648122806
"CC[NH+]1CCN(CC(=O)NC2CC[NH+]([C@H](C)c3ccccc3)CC2)CC1
",-0.8685,0.646988163887,4.638775021921481
"CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ncccn3)CC2)c1=S
",3.32409,0.5849402054999999,2.448062245517363
"COCc1ccccc1NC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
",4.3361,0.8468749867859999,2.581140070713573
"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1C
",3.94844,0.88650434108,2.3014566556212017
"CCS(=O)(=O)N1CCN(C(=O)Nc2cccc(F)c2C)CC1
",1.63332,0.924065423842,2.100498741802141
"COC(=O)[C@H]1C=c2ccc(C)cc2=[NH+]1
",-1.96908,0.55432457365,4.277079514599663
"CCN(C(=O)CCN1C(=O)CCC1=O)C12CC3CC(CC(C3)C1)C2
",2.3428,0.727022034766,3.9962654796769934
"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2cc(C)cc([N+](=O)[O-])c2N)C1
",0.8722200000000001,0.465261123954,3.8741422654419218
"CCc1nc(CNc2cccc(Cl)c2-n2cccn2)no1
",3.0832,0.774604154066,2.5595921702430147
"C[NH+]1C[C@@](Cl)(NC(=O)C(C)(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
",2.192,0.531247212659,4.966132111745578
"COC(=O)C1C(C)=NC(SCc2cccnc2)=C(C#N)[C@H]1c1cccs1
",4.1589800000000015,0.69678117582,3.5033526820692646
"O=C(Nc1cnccn1)C1CC[NH+](Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1
",2.20709,0.603499200235,3.5148198665761714
"CCOc1c(C[NH+]2CCC(n3cccn3)CC2)c(C)nn1CC(C)C
",1.86272,0.8378999618170001,3.919824800640346
"Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(c2cc(N)nc(N)n2)C1
",-0.2777,0.699229718849,4.238731991337263
"C[C@@H]1CCC[C@@]12CC(=O)NC(=O)[C@@H]2c1cccc(Br)c1
",3.3856,0.783753277446,4.1147085246330315
"CC1(C)C[C@H](NC(=O)Cc2ccccc2)C[C@](C)(CNC(=O)Cc2ccccc2)C1
",4.2892,0.691050291257,2.9829907021690367
"COC(=O)[C@](C)([NH3+])Cc1ccc(Br)cc1
",1.1652,0.850807744128,3.2322592666463517
"C[C@@H]1COCCN1C(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",2.9816,0.8574384642630001,3.598406662487012
"O=C([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
",2.4743,0.8032782199070001,2.585512368175769
"CCN(C(=O)c1ccc([N+](=O)[O-])o1)[C@H]1CCS(=O)(=O)C1
",0.8370000000000001,0.6110859955219999,3.0759983534902826
"CNC(=O)[C@@H]1CN(C(=O)c2nc(N3CCCC3)nc3c2CCCC3)CCO1
",0.5426,0.848525912551,3.1255438256567882
"COc1cc(NC(=O)c2cn(C)c3ccc(Cl)cc3c2=O)c(OC)cc1Cl
",4.1148,0.680078791161,2.1500380200500797
"COc1ccc(Br)cc1NC(=O)C(=O)N[C@H]1C[C@@H]1C
",1.9208,0.838697888326,2.783231314312826
"O=C(NCc1cccc([N+]2=CCCC2)c1)NC[C@H](O)c1ccc(F)cc1
",2.8671,0.691797056242,3.3202611757676355
"COCCCNC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1
",3.01362,0.7604828234219999,1.5864307677909224
"C[C@@H](Sc1nncn1C)C(=O)Oc1ccc2ccccc2c1
",3.0545,0.415937801675,2.657604450084138
"CCS(=O)(=O)NCCSc1nnc(-c2ccc(C)cc2C)o1
",2.38484,0.614974902839,2.4376179347403504
"CC/C(=N\CC[NH+]1CCOCC1)C1C(=O)N=C(O)N=C1O
",-1.2206,0.582911252681,5.3779305244675655
"Cc1nn(C)c2ncc(S(=O)(=O)N3CC[C@@H](C)[C@H](O)C3)cc12
",0.6681199999999999,0.892576758586,3.2879581714139814
"COc1ccccc1NC(=O)/C(C#N)=C(/[O-])C[C@H](C)CC(C)C
",2.84398,0.472702981136,3.2106808091537387
"Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@H](C)[NH2+][C@H]1CC(=O)N(C2CC2)C1
",-0.06776,0.7506952896369999,4.295438415501456
"CN(CC(N)=O)c1cc2c(cc1Br)[C@@H](O)C(=O)N2
",0.3561,0.7670930955740001,3.460440612295889
"Cc1cccc(C)c1OC1CCN(C(=O)[C@H]2CCCn3ccnc32)CC1
",3.44734,0.831134330397,3.1538839449984044
"CC[C@@H]([NH2+][C@H]1CCCc2nc(-c3ccccc3)sc21)c1c(C)noc1C
",4.50704,0.6894136073520001,4.1174275344601154
"O=C(NN1CCCCC1)[C@@H]1CN(Cc2ccccc2)CCO1
",1.4045,0.922765800152,2.6862659547333347
"Cc1ccc([C@](C)(O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)o1
",0.1767,0.852106646393,3.5177505362008845
"CC[C@@H](NC(=O)N(C)Cc1ccc(OC)c(F)c1)c1cc(F)ccc1F
",4.4052,0.78792673656,2.677972863741632
"O=C(/C=C/c1ccccc1)OCC(=O)C1=c2ccccc2=[NH+]C1
",-0.6232,0.616436948596,3.1613234698739485
"CN(C(=O)Nc1cnc(-c2ccccc2)s1)[C@@H]1CCCc2c1cnn2C
",4.0849,0.730223109085,3.2262974834599416
"C[C@@H](C(=O)NCc1ccc(F)cc1)[S@@](=O)Cc1ccc(F)cc1
",2.9184,0.8732907537360001,2.832327856431828
"C[NH+](C[C@H]1CCC[NH+]1CC(=O)[O-])C1CC1
",-3.5393,0.50365491292,6.795265714676405
"COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)c(C)c1C
",4.87766,0.495358378675,3.1833765297665124
"COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1
",3.5195,0.594051943606,1.958931015616228
"Cc1ccc(CCNC(=O)N2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)c(C)c1
",2.35574,0.913181014673,2.847564946724937
"Cc1n[nH]c2ncc(NC(=O)N[C@@H](C)Cc3cccs3)cc12
",3.08052,0.683260367652,3.027378076457764
"CCc1cccc(C)c1NC(=S)NC(=O)c1ccccc1OC
",3.69282,0.817364185992,1.9054801575892168
"O=C1CC[C@@H](Oc2ccc(F)cc2Br)C1
",3.0886,0.817048299085,2.7661153106023963
"CCn1ncnc1C[C@@H](C[NH3+])c1cccc(Cl)c1
",1.5196,0.8996062429170001,3.4506660082234912
"C[C@H](C[NH2+]C1CCN(C(=O)CC(C)(C)C)CC1)CN1CC[NH+](C)CC1
",-0.5566,0.699267079113,4.844471363952189
"Cc1nc(-c2nc[nH]n2)sc1C(=O)N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1
",2.06952,0.386465290113,3.679370190242781
"CCC(C)(C)NC(=O)c1c(Br)c(C)nn1C
",2.40942,0.928249446206,2.5693207079937337
"Nc1nonc1-c1cccc(Cl)c1
",1.9722,0.759844643933,2.215896298865374
"CCCC[C@H]1CCC[C@H]1NC(=O)NNC(=O)c1cc(C)oc1C
",3.1993400000000003,0.7173824666230001,3.196873289124136
"CCc1ccccc1N1C[C@@H](C(=O)NNc2ccccc2C(F)(F)F)CC1=O
",3.764,0.7407826466490001,2.7508331007891216
"COc1cccc(C(=O)NC[C@@H](C)Cn2cc[nH+]c2)c1F
",1.516,0.885613578172,3.767467942981255
"COCC[C@H](C)C(=O)N[C@H]1COc2c(cccc2OC)C1
",1.7875,0.8747458503200001,3.1164378479579598
"COCc1nnc(NC(=O)[C@@H]2CCCN(C(=O)N(C)C)C2)s1
",1.0166,0.904222528903,2.8611179791779935
"CCc1ccc([C@@H]2OCC[C@H]2C[NH2+]C)s1
",1.5813,0.835996486397,4.591078111922019
"CC1(C)OC([O-])=C2C1=NC(=O)C[C@@H]2c1cc(Cl)cc2c1OCOC2
",2.0421,0.779146744439,4.0876662997084585
"CCc1cc(CN2CCC[C@@H]2c2nc(-c3ccccc3)no2)on1
",3.6241,0.6953653046080001,2.8300871208465384
"COc1ccc(F)cc1NC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
",2.8568,0.8113814218500001,2.4492160150059004
"C[NH2+][C@H](CC(C)C)c1cc(OC)cc(OC)c1
",1.9842,0.826579562871,3.473419819983995
"Cc1noc(C)c1S(=O)(=O)[N-]c1nccs1
",2.14204,0.844236205412,3.771469804019661
"C[C@@H](Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
",3.8704,0.539805448251,2.3829140536083315
"O=C(CNC(=O)c1ccccc1F)Nc1ccc(-n2cncn2)nc1
",1.1699,0.734922941469,2.141245466945872
"CC1(C)CCC[C@@H]1[NH2+]C[C@@H](O)c1cccc(F)c1
",2.0012,0.8490014566490001,4.105079932526833
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)c1
",0.6582,0.554462433591,4.1036100692045405
"COC(C)(C)CNc1cncc(-n2ccnc2C)n1
",1.80762,0.895053365757,2.9168483629729938
"COC(=O)[C@H]1CCCC[C@H]1NS(=O)(=O)Cc1cccc(F)c1
",1.9769,0.843016559799,2.969829962082331
"COc1cc(C#N)ccc1OCCOc1ccc(Cl)cc1C(N)=O
",2.77698,0.773153114998,2.0173023791909355
"O=C1CCC(=O)OCCCCO1
",0.6468,0.512313547518,2.983502550879232
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1-c1ccccc1
",3.56394,0.51787832283,2.9113247614787685
"CC(C)[C@@H](O)[C@H]1CSCCO1
",1.1353,0.692574182051,4.0122697659090685
"CN1CC[C@]2(CCC1=O)CN(Cc1ccc(C3CCCC3)s1)CC[NH+]2C
",2.1171,0.878550178193,4.893204451533321
"CC(C)(CNC(=O)N1CCC(C(=O)c2ccccc2)CC1)c1ccncc1
",3.6637,0.8005920479690001,2.2572466411587016
"CSCc1ccc(C(=O)NCC2(C(N)=O)CCOCC2)cc1
",1.5615,0.840257757913,2.4471829105366343
"O=C(CCc1cc(F)ccc1F)N1CCc2ccc(Cl)cc2C1
",4.1357,0.793775540565,2.0922815481217634
"O=C(C[NH+]1CCC[C@@H](O)C1)Nc1nc(-c2c[nH]c3ccccc23)cs1
",1.2695,0.5741105752000001,4.111017441341696
"O=[N+]([O-])c1ccc(CNC(F)(F)F)cc1
",2.2042,0.483671224785,2.21730504188084
"COc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C
",3.27022,0.777715633299,2.48729441496679
"CSCc1ccnc(N2CCN(C(=O)Cc3ccccc3F)CC2)c1
",2.975,0.814317249181,2.1929396977151026
"CC1(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)Cc2ccccc2C1
",2.9566,0.505160052835,2.7093247714274185
"C/C(=C\c1cc(Cl)ccc1OC(F)F)CO
",3.337,0.869418104311,2.4533592088009257
"COc1cc(C)ccc1NC(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)n1
",5.00982,0.52205121875,2.002036755957697
"CCOC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1
",3.5537400000000003,0.632173913079,2.1264436204321697
"COc1ccccc1[C@@H](C)CC(=O)NC[C@@H](C)c1cccc(C)c1
",4.41712,0.7832433452609999,2.724341223268908
"COc1ccc(CNC(=O)c2cccc(C(=O)N(C)C)c2)cc1OC
",2.3356,0.875892033418,1.7598579251398547
"C[NH+](Cc1cc(F)c([O-])c(F)c1)Cc1ccccc1O
",0.9589,0.8882194410330001,4.231584460716388
"O=C(NCc1ccco1)c1cc2cnsc2s1
",2.8808,0.784806555484,2.89087396645594
"C[C@H](O)[C@@H]1CCC[NH+](CC(=O)N(C)Cc2ccccc2F)C1
",0.4598,0.847173822528,4.3433289946118565
"Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)O3)n1
",4.4416400000000005,0.608511272911,2.9943371210076024
"O=C(Nc1ccc2nsnc2c1)[C@@H]1Cc2ccccc2O1
",2.6335,0.786900567371,2.7227340362646792
"CCCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)sc2c1CCCCC2
",2.7105,0.434985854683,4.634259010044851
"CCc1ccc(C2=CCN(C(=O)[C@@H](C)OC[C@@H]3CCCO3)CC2)cc1
",3.4488,0.777227670855,3.1240133580961755
"Cc1cc(C(=O)N(CC(C)C)CC(C)C)sc1Br
",4.57322,0.739087847834,2.563271727137579
"Cc1nccn1-c1ccc([C@H](C)NC(=O)c2ccc(C=O)[nH]2)cc1
",2.81232,0.704276805419,3.0379055581672967
"CN(C/C([O-])=N/S(=O)(=O)Cc1ccccc1)c1ccccc1[N+](=O)[O-]
",1.3198,0.320900095712,2.8500860187853374
"C[C@@H](Sc1nncn1C)C(=O)N1CC[C@@H](Cc2ccccc2)C1
",2.3869,0.7904228291959999,2.9608838879003603
"CC[C@@H](C#N)Oc1cccc(CNC(=O)c2ccc(N3CCCCC3=O)cc2)c1
",3.81448,0.7539930788500001,2.7275348135712605
"C[C@@H](NC(N)=O)C(=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",1.3571,0.493551707651,2.598593696005313
"CC(C)c1nn(C)cc1CN(C)Cc1ccc(Br)c([N+](=O)[O-])c1
",3.8462,0.545598967152,2.6093879119316483
"C[NH2+][C@H](C)c1ccc(Oc2cc(C)cc(C)c2)cc1
",3.34994,0.87499171576,3.1133380812073015
"CCCC[NH+](C)C1c2ccccc2-c2ccccc21
",3.0712,0.842555070828,3.475286280178141
"O=C(NC1CCCC1)[C@@H]1C=C(c2ccc(F)cc2)N=N1
",3.0598,0.893161322492,3.180703746947401
"CCOC1CC[NH+](Cc2cn(CCC#N)nc2-c2ccccc2)CC1
",2.04758,0.84375767065,3.569260087599192
"Cc1cc(S(=O)(=O)NC[C@H]2CCCO[C@H]2C(C)(C)C)sc1C
",3.48454,0.8886345132279999,3.5884928128742164
"O=C(Oc1ccc(N2CCOC2=O)cc1)c1cc(C2CC2)[nH]n1
",2.4629,0.691694504455,2.505146066680128
"Cc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccco2)c(C)c1
",3.31516,0.842261553952,2.3109034333606484
"Cn1c(-c2cc3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)nc2ccccc21
",2.6211,0.526065534392,3.524027558883862
"CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(C)sc32)cc1
",3.36362,0.479576042956,2.274364711559958
"CCOC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(C)cc(F)c2)C1
",2.03332,0.911085514163,2.686653832904181
"COC(=O)c1ccc(OC[C@H](O)C[NH+]2C(C)(C)CC(O)CC2(C)C)cc1
",0.8097,0.65998072988,3.7651312417017007
"COc1ccc(O[C@H](C)C(=O)N2CCN(C)CC2)cc1
",1.2365,0.840620864471,2.202983426750356
"CC1(C)Cc2nc(C(C)(C)C)ncc2[C@@H](NS(=O)(=O)c2ccccc2)C1
",3.7661,0.862700657182,3.049627034922564
"CCOCCN(C)C(=O)N[C@@H](C)C(=O)N1CCc2ccccc21
",1.6421,0.8178500331280001,2.726040440047038
"CCc1ccc(C(C)(C)CNC(=O)/C=C/c2cncc(C(=O)NC)c2)cc1
",3.1108,0.731303596077,2.433368423376484
"Cc1cc(C)cc(OCC(=O)NCc2cc[nH]n2)c1
",1.72174,0.865491469399,2.5560848409604144
"Cc1cccc(CN[C@@H]2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)n1
",2.96912,0.704780507184,3.0397129283679103
"COCCC[NH2+][C@H]1CCOC2(CCSCC2)C1
",1.0311,0.760392045726,5.098848108294658
"C[C@@H](CN(C)C(=O)N[C@@H]1CC=CCC1)c1ccccc1
",3.5402,0.8157209102949999,3.1315006905903227
"CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)Cc1ccccc1Cl
",3.3982,0.885118588857,2.5743533574268596
"Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)OCCCC(N)=O
",2.1896400000000003,0.6483961656189999,2.269152567303628
"CCOC(=O)c1sc(NC(=O)CSc2cc(C)ccc2C)cc1C
",4.58086,0.576159818253,2.2901677690249844
"Cc1cc(NC(=O)c2ccc(C)c(F)c2)[nH]n1
",2.41794,0.83647266966,2.4001844214477583
"CC(=O)c1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1
",3.572,0.675919967594,2.042372603321123
"C[C@H](C(=O)[O-])[C@@H](C)[NH+]1CCCSCC1
",-1.2173,0.6798442856370001,5.8410976587049435
"CC(C)c1noc(CCC(=O)N(C)[C@@H]2CCC[C@H](C)C2)n1
",3.1627,0.8246421563699999,3.222427161449846
"Cc1cc(C[C@H](CBr)c2cccc(F)c2)n(C)n1
",3.58882,0.769559860061,3.0033591122958896
"CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12
",2.0823400000000003,0.552028530973,4.585425111831955
"Cc1cc(C)cc(-n2ccn(CC(N)=O)c(=O)c2=O)c1
",0.10134,0.8261587852169999,2.399964513340155
"CCc1n[nH]c(S[C@@H](C)c2ccc(Cl)c(Cl)c2)n1
",4.5272,0.806823241979,3.1107664969112743
"Cc1cc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc(C)[nH+]1
",1.60114,0.7104785247650001,3.0066206363942336
"CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)OCCCO3)cc1
",3.2345,0.619716446094,2.467118015776764
"COc1cccc(CN(C)C(=O)c2ccc3cc(OC)ccc3n2)c1
",3.5242,0.6986434496789999,1.9457864474442488
"C[NH2+][C@]1(CO)CCC[C@@H](Oc2cc(C)cc(C)c2C)C1
",1.85756,0.888592708931,4.131253197031249
"COCc1cc(N)nc(-c2cc(C)nc3ccccc23)n1
",2.72882,0.7941711490710001,2.329645158893708
"CCc1ncc(C[NH2+][C@@H]2CCC[C@@H](SC)C2)s1
",2.4431,0.890908205304,4.764564143320528
"O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCC(O)CC1
",1.3392,0.926444656272,2.052307972571372
"COc1ccc(CCC(=O)N2CCCCCC2)cc1
",3.0304,0.824282947993,1.584857055412629
"CCN(CCO)C(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",-0.9226,0.603574728819,4.659981163296062
"COCCNc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
",2.0058,0.494471866206,2.3912013658629285
"CN1C(=O)N(CC(=O)c2ccccc2F)C(=O)C12CCCCC2
",2.6053,0.633877192068,2.7798176035085778
"CC[C@H]1CN(C(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)CC[C@@H]1c1ccccc1
",4.3134,0.7466198729000001,3.2668568817676515
"Cc1ccc(COC[C@H](O)C[NH+]2C[C@@H](C)C[C@@H](C)C2)cc1
",1.43332,0.840155272749,4.4339316838022516
"Cc1ccc([C@@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2ccccc2)cc1C
",4.30874,0.528344755223,2.7657510641599874
"Cc1ccc(C[C@@H](C)NC(=O)/C=C/c2ccc(C(N)=O)cc2)c(C)c1
",3.1629400000000003,0.7842594536759999,2.5299362468953337
"Cc1cccc(S(N)(=O)=O)c1Cl
",1.29582,0.759941114015,2.022996151978558
"Cc1cc(C)n(-c2ccccc2NC(=O)N2C[C@H](CO)OC[C@H]2C)n1
",2.10264,0.897209149718,3.2502033031511197
"Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",3.30104,0.532741358698,2.444429169346094
"COc1ccc(Cl)c(NNC(=O)N[C@H](C)CC(=O)NC(C)C)c1
",2.2779,0.573130587481,2.7354026453820257
"Cc1ccc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)c(-c2nc(C3CC3)no2)c1
",4.06452,0.8617012418950001,3.3057739875686516
"Cc1cc(C)n(CCCNc2nc(C3CC3)nc3c(C)nn(C)c23)n1
",2.86466,0.69387280948,2.7373340933195003
"O=[N+]([O-])c1ccc(-c2cs/c(=N\N=C\c3cccs3)[nH]2)cc1
",3.6477,0.437878910134,3.019617107186757
"CCNC(=S)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21
",2.4215,0.663993932381,2.143190663521791
"Cc1occc1C(=O)Nc1cc(NC(=O)N2CCC[C@H](C)CC2)ccc1F
",4.6333199999999986,0.78695663983,2.601495631947664
"O=C(Nc1ccc(F)cc1F)c1c[nH]c2cc(F)cc(F)c2c1=O
",3.3368,0.692384554619,2.2658845522417668
"CC[C@@H]1CCCCN1C(=O)CN1C[C@H](C)OC[C@@H]1c1ccccc1
",3.2395,0.836023826261,3.3102356013471312
"Cc1ccc(NC(=O)C[NH+](C)Cc2cc(C)on2)c([N+](=O)[O-])c1
",0.8530399999999999,0.616385947532,3.684910975761324
"CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S
",2.3076,0.542051546464,3.3363822969478236
"COc1ccc(-c2nc(CC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)cs2)cc1
",3.76094,0.543317565083,2.199635176483285
"Cc1csc(N(C(=O)/C=C/c2ccccc2)c2ccccc2)n1
",4.8296199999999985,0.6168953000940001,2.1790132517338794
"C=CCn1c(SC2CCCC2)nnc1-c1ccco1
",3.7588,0.7564608307699999,2.5780964709970458
"CN(C)C(=O)CCCC(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",3.7162,0.8064125830399999,3.0704875214590333
"O=C(COc1ccc2c(c1)C(=O)N1CCC[C@@H]1N2)NCCc1c[nH]c2ccccc12
",2.8932,0.584902212042,2.9967667889722343
"C#CC[C@H](OC(=O)c1ccc(CC)c([N+](=O)[O-])c1)c1ccccn1
",3.4736,0.343854990615,3.0218720402365875
"CC(C)(C)c1ccc(C[C@H](N)C(C)(C)[NH+]2CCCC2)cc1
",2.3112,0.876636676472,3.964049525359625
"CCc1ocnc1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",1.8445,0.940992007013,2.6015831586755898
"Cc1cc(NC(=O)C(=O)NCC[NH+]2CCCCC2)n(C)n1
",-1.14798,0.64647803048,3.7592337116968384
"O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1cc(-c2ccco2)on1
",4.1907,0.5120285924979999,2.6101541880686305
"C[C@H]1OCC[C@@H]1C(=O)N1CSC[C@@H]1C(=O)N1CCCC1
",0.9353,0.772281267812,3.726841775286834
"C[C@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)[NH+](C)C
",1.1432,0.8868206311750001,3.6163669282999815
"Cc1nnc2n1C[C@@H](C(=O)N[C@@H]1CCOc3c(Cl)cccc31)CC2
",2.44232,0.906160215417,3.4361498590199187
"CC(C)(C)c1ccc(OCCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
",1.0293,0.775465931585,2.1731616040696182
"CC(C)/C(=C\c1ccc2c(c1)CCN2C)CCl
",3.9571,0.7082599474529999,2.774278038469033
"Cc1ccc(NC(=O)CSc2nnc(/C=C/c3ccccc3)c([O-])n2)cc1C
",3.4632400000000003,0.633303939981,2.669250813893433
"CC[C@@H](c1ccc(F)cc1F)N1CCN(C(C)=O)CC1
",2.58,0.84841538549,2.576870894282824
"Cc1nccn1-c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1F
",3.91642,0.5557773352600001,3.158124044302061
"CCOC(=O)/C=C/C(=O)Nc1ccc(NC(C)=O)cc1
",1.7028,0.637992419622,1.861305445741088
"Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(C)c1C
",1.77616,0.937430074464,2.346162992128086
"Fc1cc([C@@H]2CCC[NH2+]2)c(Cl)cc1Cl
",2.5308,0.7189229839210001,4.248581289747591
"COc1ccccc1NCCOc1cc(C)c(Cl)c(C)c1
",4.45634,0.764922382146,1.9056537899236936
"COCCCN1C(=O)c2ccc(C(=O)Nc3ccc4oc(=O)ccc4c3)cc2C1=O
",2.6778,0.381725860265,2.2223301413354744
"COC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1Br
",2.4996,0.8496683624410001,2.7069123694734625
"O[C@H]1CCCC[C@@H]1[NH2+]CC1=Cc2ccccc2OC1
",1.3293,0.8705708781910001,4.18337727423526
"CCOC(=O)c1cc(CCC(F)(F)F)ccc1N
",2.9404,0.663247067321,2.1197423490688383
"CC(C)(C)S(=O)(=O)CCNC(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.7084,0.845376970466,3.197588557424384
"COc1ccccc1NC(=O)CNC(c1ccc(F)cc1)c1ccc(F)cc1
",4.2911,0.614596597805,1.899541390816509
"COc1ccc(C[S@](=O)Cc2nc3ccccc3s2)cc1Br
",4.5163,0.609026188113,2.857276977556664
"O=C(c1ccncc1Cl)N1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.4555,0.906570817334,4.077132227655797
"O=C(C[S@@](=O)C1CCCCC1)Nc1cccc(F)c1
",2.8456,0.916648972706,2.7662315016233627
"O=C(c1n[nH]c2ccccc12)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1
",3.9457,0.546840266968,2.804081028862541
"O=C(COc1ccc(Cl)cc1Br)Nc1cc([N+](=O)[O-])ccc1Cl
",4.6816,0.537933679687,1.9388210916551536
"C#CCNC(=O)c1ccc(N2CCC[C@H](CO)C2)nc1
",0.6533,0.805045159665,2.8087030768371117
"C[C@@]1(C(=O)NCc2ccco2)Sc2ccccc2NC1=O
",2.3989,0.854388648229,2.9100274605822967
"CSc1nc(-c2ccco2)nc(C)c1C(=O)NC1CCC(O)CC1
",2.80022,0.6489147691480001,2.59822420670495
"O=C(NCCc1ccc(F)cc1F)c1n[nH]c2ccc([N+](=O)[O-])cc12
",2.7218,0.545087826672,2.2827391482645543
"CCCn1ncc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1C
",2.99352,0.731666302306,2.7961452052723743
"CCN(C[C@H]1CCCO1)C(=O)Nc1cccc(-c2cnco2)c1
",3.3744,0.9005829495550001,2.8306857830435934
"O=C(c1ccc(-n2cccc2)nc1)N(Cc1cccnc1)Cc1ccco1
",3.7029,0.512422741283,2.3990296156841744
"CC(=O)N(CCC1=c2ccccc2=[NH+][C@@H]1C)[C@@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1
",2.82844,0.533247528651,3.8964736336884513
"COc1cccc(C(=O)N[C@](C)(C(N)=O)c2cccc(Cl)c2)c1F
",2.6182,0.866659445914,2.7731216737259436
"C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccccc1
",4.4081,0.621991869566,2.270047329359388
"COc1ccc(-n2c3c(c(=O)n(-c4ccc(OC)cc4)c2=S)C(C)=CC(C)(C)O3)cc1
",4.94919,0.518911300623,2.8328298216703764
"CC(C)C[NH+](CC(C)C)[C@@H]1CCC[C@](C#N)(NC(C)C)C1
",2.38628,0.7570865421870001,4.914591456637416
"COCCOc1ccc([C@@H](C)NC(=O)N2CCC(C)CC2)cc1OC
",3.2229,0.7553460727850001,2.5111947466564413
"Cc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@H](O)C2)c(Br)c1
",1.92532,0.761104348733,3.0670447099630387
"O=C([O-])C1=CC2=c3ccccc3=[NH+][C@@H]2C(c2ccccc2)=N1
",-1.9436,0.741726261629,4.306944216567653
"C[C@H]1NN[C@H](NC(=O)CC2=c3ccc(Cl)cc3=[NH+]C2)S1
",-1.8186,0.563610363305,5.221337127837286
"CC(C)NC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
",3.6079,0.7859824428990001,1.6626489075892188
"O=C(CCc1ccc2c(c1)OCO2)N/N=C/c1c(Cl)cccc1Cl
",3.805,0.627930890151,2.2083598942910214
"O=C(Cc1ccsc1)Nc1nc(-c2cccs2)cs1
",4.1143,0.757949896054,2.2500044380300133
"COc1cc([C@H]2[NH+]=C(N)Nc3nc4ccccc4n32)cc(OC)c1O
",0.1268,0.553786128975,3.6512314468576466
"CCO[P@](=O)(c1ccccc1)[C@H](C#N)C(=O)c1ccc(Cl)cc1
",4.0549800000000005,0.5622557756009999,3.3001612698933656
"CCOc1cc(C)ccc1NC(=O)c1ccc2c(c1)NC(=O)CS2
",3.69022,0.864669296295,2.170430994035268
"C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2
",4.55702,0.4221344129370001,3.508954317226909
"COc1ccc([C@H](C)C(=O)N(CCC(F)(F)F)C2CCC2)cc1
",4.1322,0.755163917114,2.7845296925284284
"Cc1ccc(C[C@@H](O)c2sccc2Br)nc1
",3.49012,0.919732305117,2.980780777036923
"O=C(Cc1cccs1)NCCCC[NH+]1CCCC1
",0.8657,0.7171453177830001,3.656981754003525
"c1ccc(CN(Cc2ccc[nH+]c2N2CCOCC2)C[C@@H]2CCCO2)nc1
",1.9135,0.750765735122,3.6674324515607992
"Cc1nc(C[NH+](C)C)nc([O-])c1F
",-1.35778,0.654345108144,4.815755587112898
"O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCCC1
",1.2469,0.610981731236,2.710853357186757
"C[NH+](C)[C@@H](CNC(=O)NC[C@H](O)c1ccco1)c1ccco1
",0.091,0.5990299083649999,4.123086037418945
"COc1ccc(N(C(=O)COc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1
",2.4265,0.706199424438,2.9506695250270063
"CCN(CC)C(=O)C1CCN(C(=O)C(=O)Nc2cc(C)cc3cccnc23)CC1
",2.58872,0.8035104024099999,2.425326459982763
"CC[C@H]([NH3+])C[C@@H](Cc1ccccc1)C(N)=O
",0.7412,0.7429132154449999,3.48073000286227
"C=CCN(CC=C)C(=O)NCC(=O)Nc1ccc(Cl)cc1
",2.6621,0.7579233268960001,2.2094704108830983
"Cc1ccc(=O)n([C@H](C)C(=O)N(Cc2ccccc2)c2ccccc2)n1
",3.3461199999999995,0.6979748562970001,2.5766622901127487
"Cc1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC[C@H](C[NH+]3CCCC3)C2)c1
",1.05442,0.657239162174,3.9897271970853714
"CC[C@H]1CCCN(C(=O)[C@H](NC(=O)c2cccs2)C(C)C)C1
",3.1511,0.892648281118,2.8817638838982185
"O=c1ccc(-c2ccc3c(c2)OCO3)nn1CCC1OCCO1
",1.402,0.8578343240090001,2.562800858946684
"CCc1cc2c(=O)c(-c3ccccc3)c(C)oc2cc1OC(C)=O
",4.25612,0.512339035212,2.2254886019234292
"C[C@H](OC(=O)Cc1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
",3.6308,0.360067803511,2.70599036878977
"C[C@@H]1CCC[C@@H](C)C1NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1
",2.8962,0.8484402339470001,3.383280903870694
"C[C@H]1CN(Cc2ccnn2C)C[C@H](c2ccccc2)O1
",2.3821,0.85886161338,3.056021352324233
"O=S(=O)(Cc1cc(Cl)ccc1F)N(Cc1ccccn1)c1ccncc1
",3.8057,0.6211238454829999,2.4502521505863233
"O=C(COc1ccc(F)cc1)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",0.7301,0.906437567662,4.4361469201945445
"C/C(=N/O)c1cc(F)ccc1OCc1c(Cl)cccc1Cl
",4.9097,0.471013879976,2.1482417636682443
"CCc1ccccc1NCc1c(C(C)C)nn(C)c1N1CCOCC1
",3.5546,0.850744781133,2.4800549198169466
"CNC(=O)c1ccc(NC(=O)Nc2cccc(SC)c2)cc1
",3.4121,0.741946773215,1.7871345234398586
"COC(=O)[C@@H]1CN(C(=O)[C@@H]2CSc3ccccc32)C[C@H]1C
",2.1434,0.7883221149869999,3.61146332159292
"COc1ccc2nc(NCc3cc(C)on3)sc2c1
",3.21342,0.7797959523029999,2.2119946777902517
"CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1
",2.0,0.545980404352,2.240650221319669
"C[NH+](C1CCCC1)C(C)(C)C(=O)NNc1cc(C#N)cc(Cl)n1
",1.28568,0.565084228878,4.228137349387697
"Cc1nc(C)n(-c2ccccc2NC(=O)N(C)CC(C)(C)C)n1
",3.39394,0.925346684201,2.4765429987802854
"CCOC(=O)N1CCC(Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1
",4.3242,0.687457922229,2.335356007682284
"[NH3+][C@H]1CCC[C@@H](Oc2ncnc3c2CCCC3)C1
",1.2873,0.8672703340060001,3.9908524027735663
"C[C@H](Cc1ccc(Cl)cc1)[NH2+]C1CCN(CC[NH+](C)C)CC1
",0.4433,0.762652361831,4.359869604284775
"N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(F)cc3)ccc2[C@H]1c1ccc(F)cc1
",4.1673800000000005,0.459961835851,2.816364559722734
"FC(F)(F)c1ccc(N[C@@H]2N=NC(=S)S2)cc1
",3.8848,0.806178111567,3.567768998095429
"COc1cccc(C2=NN(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)c1
",1.8668,0.496568097119,2.6151992740950067
"CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccc(O)c2)c1
",2.5046,0.597549543424,1.9640061191276812
"CCCOc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H]1CCC[C@@H](O)C1
",2.7346,0.67014616562,2.927920226228043
"CCOc1ccc2sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)cc3)nc2c1
",4.2588,0.436550195029,4.15603882109465
"C[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cn3cncn3)cc1)C2=O
",1.2376,0.603133167716,2.77023628917791
"O=[N+]([O-])c1ccc(CN2CCN(CCn3cc[nH+]c3)CC2)cc1
",1.0282,0.597616382824,3.0166972930656826
"O=C(Nc1ccc(C[NH2+]Cc2ccccn2)cc1)c1ccco1
",2.1905,0.735232955104,2.7904886417521144
"CC1CCC(C)(NC(=O)NCc2nccn2Cc2ccccc2)CC1
",3.6994,0.847563598769,2.462326236176644
"CCC(CC)[C@@H](O)CNC(=O)c1nc2ccccc2c(=O)[nH]1
",1.45,0.760015659475,2.944766907299053
"CCCCC[C@@H](C)NC(=O)Cn1cc(Cl)c(=O)[nH]c1=O
",1.275,0.752630975322,2.7391624560543857
"CCC[NH2+][C@H](C)C(C)(C)C[NH+]1CCC[C@@H]1C1CCCC1
",1.612,0.714087889285,5.5914606734938905
"Cc1nc(Nc2ccccc2)nc2c1C(=O)C[C@H](c1cccs1)C2
",4.50282,0.7319389318899999,2.8178602705137727
"CCOc1ccc(S(=O)(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cc1Br
",1.1917,0.7743643365,3.8943966329524433
"NC1=[NH+]C[C@H](c2ccc(Cl)cc2)N1Cc1cccs1
",1.3537,0.906662950074,3.5906071193389817
"CCCC(=O)NCCc1n[nH]c(Cc2ccc(C)cc2)n1
",2.16272,0.821854297676,2.2438036204321707
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(C)(C)C[NH3+]
",2.7319,0.786557789451,4.257361954448504
"Cc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1-n1cnnn1
",0.38722,0.6380924122389999,3.7745396836449543
"CCNc1nnc(S[C@@H](C)C(=O)NC[C@H]2CCCO2)s1
",1.7457,0.752063105836,3.1327128363393104
"O=C([O-])CCCOc1ccccc1
",0.5955,0.633296073302,2.154565321734397
"CC[C@@H](O)CC[NH2+][C@H](c1ccccc1)C(C)C
",2.1081,0.7502105687299999,3.961447238948304
"Oc1cccc2ccc(CN(Cc3ccccn3)C[C@H]3CCCO3)nc12
",3.5166,0.720903175857,2.8596528401032995
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)Nc1cccc(OCc2cscn2)c1
",3.87934,0.639941574084,3.021587861838322
"Cc1csc(/C(C#N)=N/OC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)n1
",2.3443,0.360248143876,4.812272728302457
"COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc(-c3ccco3)cs2)cc1OC
",4.566319999999998,0.408177625193,2.546161957707844
"CCOc1cccc(C(=N)NC(=O)c2cccc(CC#N)c2)c1
",2.90675,0.652013950435,2.414899062914662
"CCC[C@H]1C[C@@H]1NC(=O)c1cccnc1[S-]
",1.9058,0.81543933209,3.8331532895755567
"O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1
",3.1673,0.857649573911,2.1565359281244767
"Cc1cccc(SCC(=O)NC2CCCC2)c1N
",2.72812,0.645982021329,2.105937597937615
"Cc1c(F)cccc1NC(=O)N1CCc2cc(F)ccc2C1
",3.86342,0.824775931101,2.0433709998666583
"CC(C)n1ncnc1Cn1ccc([C@@H](O)C2CC2)c1
",2.1522,0.8989655688600001,3.440543596446779
"Cc1ccc(O)c(NC(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)c1
",3.34682,0.7373245115970001,2.4512742694281755
"C[C@@H]1CN(CCC/[NH+]=C(/N)Nc2ccccc2Cl)C[C@@H](C)O1
",0.6465,0.430022594797,3.810993729726636
"CCOc1ccc(C[NH+]2CCC([NH+]3CCC[C@@H](C)C3)CC2)cc1
",0.9474,0.839248593609,5.0717873426545586
"COc1cc(C(=O)N2C[C@@H]([NH3+])C[C@@H](C)C2)ccc1C
",1.09612,0.879728371513,3.3856680181067715
"Cn1cc(C#N)cc1C(=O)OC[C@@H]1CC(=O)N(CCc2ccccc2)C1
",2.14478,0.75011740758,3.018238589489048
"Cc1cccc(C)c1OCC(=O)n1nc(C)c(CC(C)C)c1C
",4.03448,0.806331601704,2.406209003743065
"NC(=O)c1ccnc(N2CCC(Oc3ccc(F)cc3)CC2)c1
",2.3674,0.940984252537,2.0960719408060005
"CCOc1ccc(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1[N+](=O)[O-]
",0.8851,0.665137422063,4.828607755463537
"CC[C@H](C(=O)NCc1ccc(C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O
",3.1644400000000004,0.798049303192,2.5276816394729438
"CCn1ccnc(N2CCC[C@@H](C(=O)NC)C2)c1=O
",0.2256,0.8689645251129999,2.808547660307447
"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccccc3N3C[C@H](C)O[C@H](C)C3)C2)CC1
",-0.3222,0.748841020424,5.383865157503989
"Cc1c(C(=O)N2CCCC[C@H]2CCn2cc[nH+]c2C)[nH]c2c(F)cccc12
",3.62444,0.7308655329989999,3.826778483306831
"C[C@@H]1OCC[C@@H]1C(=O)NCCc1c(F)cccc1F
",2.0485,0.912352460212,3.1357854848925246
"C(=N/NC1=N[C@@H]2[NH+]=c3ccccc3=C2N=[NH+]1)\c1ccc2ccccc2c1
",-1.486,0.408724440571,4.378998240856393
"CC[C@H](CC1CCCC1)C(=O)Nc1cc(C(=O)N(C)C)ccc1C
",4.24182,0.813665589884,2.582744965818467
"CC(C)C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1
",3.2047,0.765291058143,2.229177466586016
"COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(OC)c3OC(C)=O)cc2C1=O
",3.682,0.330048263303,2.2529584203582385
"Cc1ccc(NC(=O)N2CCC(c3nnc(-c4ccco4)o3)CC2)cc1
",4.0495199999999985,0.740561883976,2.2658064125405826
"CCNC(=O)c1ccc(OC(=O)c2cc(COC)on2)cc1
",1.7899,0.650668587128,2.149990850983281
"Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(C[NH+]4CCC[C@H](C)C4)cc3)C2)s1
",2.58842,0.625244075519,4.146013799348132
"COc1ccc2cc(C(=O)[C@@H]3CCC[NH+](C4CCCC4)C3)ccc2c1
",3.2686,0.853201183149,3.940664227432319
"CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(N)=O)CC1
",3.5211,0.858620477449,2.2344860584278865
"Cn1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1=O
",1.0783,0.8568582923929999,2.086079657136871
"CC(C)c1nn(C)c(Cl)c1CNCC(C)(C)[NH+]1CCCCC1
",2.1339,0.8422265054610001,3.994615664879064
"CC(=O)NN/C(C)=C/C(=O)Nc1cccc(C)c1C
",1.7864400000000002,0.575475130294,2.255296907325421
"CCOC(=O)C1(C)CCN(CN2C(=O)C[C@@H]2c2ccccc2)CC1
",2.5827,0.6134516225,2.9699270513799654
"[NH2+]=C(SCC(=O)N1CCCCCC1)N1CCOCC1
",-0.4305,0.573669492158,2.8412923001678734
"C[C@@H](C(=O)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)[NH+](C)C
",2.0319,0.8600679356640001,3.607450018829972
"COCCn1c(C)cc(CN2CCC[C@H](c3nncn3C)C2)c1C
",2.25944,0.816323912552,3.0852940197057563
"Cc1ccc([C@H](C)[NH2+][C@@H](C)c2cnc(C)s2)s1
",3.20704,0.891742499713,4.393187991812463
"C[C@@H]1CN(C(=O)C2CC[NH+](CCC#N)CC2)C[C@@H](C)O1
",-0.16922,0.805949668618,4.5999383568714105
"C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)n1nc(-n2cccn2)ccc1=O
",2.8958,0.536111605987,2.8394858569732
"O=C(Nc1cccc2cn[nH]c12)c1ccc(-n2cncn2)nc1
",1.7909,0.604913163042,2.418078008267951
"CCOc1ccc([C@@H]2[C@H](C(N)=O)C(C)=Nc3nnnn32)cc1
",0.8687,0.914747574543,3.2921671788581497
"Clc1ccc(C2=NN=C(NC[C@H]3CCCO3)SC2)cc1Cl
",3.5689,0.889704185168,3.113527523634
"CCc1noc(-c2ccc(C)c(NC(=O)c3[nH]nc4c3CCCC4)c2)n1
",3.46162,0.73400392742,2.6922854894636608
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)N(Cc2ccccc2F)C2CC2)c1
",3.9956,0.7303027846610001,2.5882863552269906
"CC[NH2+][C@@H](CCC(F)(F)F)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.8842,0.81844072029,4.6989306455030135
"C[C@H](CC(=O)[O-])NC(=O)Cn1nc2ccccn2c1=O
",-1.8593,0.731883224514,3.2375917334436632
"COCc1nc2cc(Cl)ccc2[nH]1
",2.3627,0.801644822992,2.0911536793227548
"CN[C@]1(C(=O)OC)CCC[C@@H]([NH+](C)C2CCCC2)C1
",0.5175,0.745830034202,4.852864083911856
"Cc1ccc(C(C)C)cc1OCC(=O)N[C@H]1CCS(=O)(=O)C1
",1.80052,0.902143934981,2.633891812721501
"C[C@H]1CN(C[C@H](O)COCc2ccccc2F)C[C@H](C)O1
",1.8124,0.8754526154000001,3.1278335953869227
"C[C@H]1CCC[C@]2(C[NH+]=C(N)N2C2CC2)C1
",-0.1914,0.647549905374,5.125249135818631
"O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN1C(=O)Nc1cccc(F)c1
",3.1894,0.855718092874,2.495941458792883
"COCc1cc(=O)[nH]c(Nc2ccc(F)c(C)c2)n1
",2.1074200000000003,0.889686309942,2.5122219478786545
"CNc1cccc(C(=O)N2CC[NH+]3CCC[C@@H]3C2)n1
",-0.3736,0.7913081122229999,4.546485645863631
"CN(CC(=O)N1CCc2ccccc21)Cc1ccc(Cl)nc1
",2.7561,0.809618206172,2.160479401142801
"CCCOc1ccc(CNC(=O)c2cnn(C(C)C)c2C)cn1
",2.88622,0.845725642933,2.3525400133584498
"c1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2C2CCCCC2)nc1
",5.4814,0.453734623024,3.3365219109981847
"CCOC(=O)c1cccnc1N1CC[NH+](C)CC1
",-0.407,0.768877218799,3.383011806082412
"O=C1NCCN(C(=O)C2CC2)[C@H]1c1ccc(C(F)(F)F)cc1
",2.1149,0.912703623518,2.7163941204138102
"CC(C)[NH+](CCCNC(=O)N1CCN(c2nccs2)CC1)C(C)C
",1.0665,0.7300418434839999,3.3130812540474235
"COc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1
",3.2788,0.857315606011,2.258196872518601
"Cn1c(CS(=O)(=O)c2ccc(F)cc2F)cc(=O)n(C)c1=O
",0.3361,0.777565463213,2.5227504128896747
"CCOC(=O)c1sc2nc(C[NH+]3C[C@H](C)C[C@@H](C)C3)[nH]c(=O)c2c1C
",1.53052,0.814545948637,4.312582338029285
"C#CCN(CC(=O)[O-])C(=O)[C@H](c1ccc(Cl)cc1)C(C)C
",1.2913,0.7526714212700001,3.4780725155273524
"Cc1sc(C(=O)N2CCC[C@H]([NH+](C)C)C2)cc1-c1ccc(F)cc1
",2.61172,0.904344381444,3.5464573444845784
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)c1cnc2sccn2c1=O
",1.1924,0.7507998187029999,3.0173989571441537
"Cc1cc(C)cc(OCC[NH2+]C[C@H]2CCCO2)c1
",1.42464,0.78308834742,3.6243513371479588
"CCOC(=O)[C@H](C)c1nc2c(F)cccc2n1C(C)C
",3.4229,0.788326667867,2.936016302208234
"COc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(OC)c1OC
",2.8305,0.852097249298,2.794525094490904
"CCN(CC(C)(C)O)C(=O)[C@H]1C[NH2+]CCO1
",-1.432,0.659378494046,4.557008254675564
"CCO[C@]1(C[NH3+])CCCCC1(C)C
",1.6038,0.7202216232009999,4.209885238510601
"COc1ccccc1NC(=O)c1csc(-c2ccsc2)n1
",4.1325,0.756971418302,2.0233442509491937
"CC[C@@H]([NH2+][C@@H](COC)c1ccc(F)c(F)c1)c1cnn(C)c1
",2.1005,0.854399190216,4.138088978475772
"CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(CC)nn2c1C
",3.60132,0.622046293532,2.4394798763206733
"N=C1O[C@@H](c2ccc3c(c2)OCO3)C([O-])=C1O
",0.59377,0.75516362098,3.7533533066060687
"Cc1ccc(C)c(CS(=O)(=O)[C@@H](C)C(=O)NCc2ccccc2C)c1
",3.23156,0.847653502626,2.5846201442000734
"COc1ccc(C)cc1[C@@H](C)NC(=O)CC1(C(=O)[O-])CCCC1
",1.88122,0.873900638613,3.0600076790580286
"Cc1cccc(C)c1CN1CC[C@@]2(CCCO2)CCC1=O
",3.36514,0.8185678787010001,3.4427951468862705
"Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)ccn1
",2.15542,0.906270491789,2.2964112361766422
"Cc1nc(C)c(C(=O)Nc2ccc(F)c(C#N)c2)s1
",3.0230200000000003,0.905776713391,2.1651826713351685
"C[C@@H](OC(=O)Cc1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
",4.0854,0.727792524681,3.901364562287152
"CCc1nsc(N2CCC[NH+](Cc3ccc(F)c(OC)c3)CC2)n1
",1.5434,0.895741078518,4.051352597317403
"O=C1NC(=S)N/C1=C/c1ccc(I)o1
",1.2294,0.469818644682,3.068595378591548
"CC[NH+]1CC[C@@H](N(C)CC(=O)Nc2cc(Cl)ccc2OC)[C@H](C)C1
",1.5321,0.821762590364,4.18850398079377
"c1cnc2ncc(CN3CC[NH+](C[C@@H]4CCOC4)CC3)n2c1
",-0.5337,0.857688384418,4.399896358176046
"CCOc1cc(C=O)cc(I)c1OCC(=O)N1CCCC1
",2.5036,0.540663000468,2.2510660454647624
"CSC[C@@H](C)N(C)S(=O)(=O)c1cc(Cl)ccc1C
",3.02042,0.82985237192,2.8610438651600454
"CCN(CCn1c(=O)oc2cccnc21)c1ccc(F)cc1
",2.6551,0.7241061961049999,2.355127752791152
"CCC(=O)N1CSC[C@@H]1C(=O)NCc1c(F)cccc1OC(F)F
",2.3548,0.8448738911229999,3.079280630154132
"C[C@H]1CCC[C@@H](NC(=O)[C@@H]2CC([O-])=Nc3nc4ccccc4n32)[C@@H]1C
",2.3123,0.912643518794,4.047544264932257
"COc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(C)cc3)CC2)c1
",2.4001200000000003,0.881827689217,1.7238244633365234
"COc1ccc(-c2nc(C)c([C@@H](C)NC(=O)Nc3cn[nH]c3)s2)cc1
",3.73292,0.630027833294,2.8980513818522304
"Cc1csc2c(N3CC(c4cccnc4)C3)ncnc12
",2.99852,0.716885404848,2.6568240182031087
"O=C1NCCN1CCNc1nc(-c2ccccc2)nc2c1CC[NH2+]CC2
",0.2427,0.7362683412279999,3.3327325863667583
"CC(C)Cn1cc(NC(=O)N[C@H](C)c2cccc(-n3cccn3)c2)cn1
",3.6075,0.6933637075970001,2.8585905645410232
"NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1cnc(Cc2ccccc2)s1
",2.1177,0.884279536302,3.0534517200681908
"Cc1cc(C)nc(NNS(=O)(=O)c2ccc3c(c2)CCCC3)n1
",2.2776400000000003,0.8409128461740001,2.386171488950165
"Cc1nc(CC(=O)N2CCN(C(=O)N(C)C)CC2)cs1
",0.8198200000000001,0.82472796957,2.2432729981886386
"NC(=O)[C@@H]1CCC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1
",1.53,0.688516039098,3.9891570493214084
"COc1cc(CN2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2cccc(O)c2)ccc1F
",1.4202,0.7000063769410001,3.9206355578407472
"CCC[NH+](Cc1ccc(Cl)cc1)Cc1cc(=O)n2ccccc2n1
",2.343,0.74732234802,3.6868014267488416
"CN(C)c1ccc(N(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
",3.3891,0.616750066746,2.1375494262218915
"Cc1ccc(N(C)S(=O)(=O)c2cc(C(=O)N(C)C)n(C)c2)cc1
",1.86042,0.862214833504,2.2860754602373903
"O=C(c1csc(-c2ccccc2)n1)N1CCC(Cn2cc[nH+]c2)CC1
",2.9781,0.716815023797,3.0870333567587633
"CCN(CC(C)(C)O)C(=O)Cc1c(C)nc2[nH]n(C)c(=O)c2c1C
",1.04034,0.866305218545,3.125116320473535
"COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(C)c2)cc(OC)c1OC
",2.9453400000000003,0.576109670414,3.5204956284178355
"Cn1c(NC(=O)Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21
",5.4055,0.450733139972,2.2375048193190143
"C[C@H]([NH3+])c1ccc(S[C@H](C)CCO)cc1
",1.8525,0.757749162763,3.687297632843524
"COc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1ccccc1F
",4.0161,0.593927314516,3.4932550485526104
"C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
",4.27,0.533655373543,3.0083172554534787
"CCN(C)c1ccccc1NC(=O)N(C)CC(C)(C)O
",2.3773,0.870338224681,2.5038977982941955
"Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(F)cc3)c2cc(=O)n1CCC1=c2ccccc2=[NH+]C1
",1.40452,0.392993309603,3.440415061082674
"Cc1ccc(-c2cc(CC(=O)Nc3ccc(F)c(F)c3)no2)cc1
",4.10942,0.75442278427,1.9953769216370782
"CC1CCN(C(=O)Cc2csc(NC(=O)Cc3ccccc3)n2)CC1
",3.1253,0.8824108425299999,2.033233928484336
"C[NH2+][C@@H](c1ccc(OC)cc1)C(C)C
",1.5855,0.7804267556710001,3.393588110052792
"c1ccc(-c2nnc3n2CC[NH+](Cc2cc[nH]c2)C3)cc1
",0.8719,0.759424126465,4.080671966076803
"CCC[NH+](C)C[C@@H]1CCN(Cc2cc(Br)c(OC)s2)C1
",2.2658,0.803221656455,4.614852642585697
"Cc1cc(C)cc(OCC(=O)N2CCNCC2)c1
",1.11404,0.8824478630220001,2.022499588887841
"COC(=O)[C@@]1(N)CCC[C@H]([NH+]2CCCOCC2)C1
",-0.8953,0.660029145656,5.108988083667736
"CCCOc1ncccc1CNC(=O)N1CCC[C@H](OC)C1
",2.1908,0.8774428786700001,2.7205363182160056
"O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1csc(-c2cnccn2)n1
",4.4236,0.488411366333,2.3415196156841738
"Cc1ccc(-c2onc(N)c2Br)cc1[N+](=O)[O-]
",2.90292,0.6733677215680001,2.6266257791649714
"Cc1cc(NC(=O)CCc2cccc(Cl)c2Cl)no1
",3.86112,0.902499158498,2.0775624413474496
"CCc1n[nH]c(=O)c(CNC(=O)c2cccc(C)n2)c1CC
",1.52812,0.8844817252889999,2.5922567745890266
"Cc1c(F)cccc1NCc1noc(C(C)C)n1
",3.2526200000000003,0.8885823585299999,2.3513797336842224
"COc1cc(OC)cc([C@H]2CCN(C(=O)NCCc3cccs3)C2)c1
",3.5069,0.838192645151,2.6720196917113856
"CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1c1cc(C)ncn1
",1.23482,0.912837656429,2.8063352388403136
"CCC(=O)[C@@H](C)Cc1cnoc1
",1.8323,0.691322263937,3.4548320449146086
"C[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1
",3.0621,0.722554961645,2.5858741462867383
"O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc3ccccc3s1)OCO2
",3.3792,0.434620047437,2.4456024743196885
"CCC/C=C/c1ncccc1C(=O)N1CCCC1
",3.1309,0.8040736289239999,2.3540556626783062
"CCNC(=O)c1ccc(C[NH2+][C@@H](c2cc(C)sc2C)C(C)C)cc1
",3.57534,0.772147380888,3.5280638469373486
"Cn1cc[nH+]c1-c1ccc(NC[C@@H](c2ccccn2)N2CCOCC2)nn1
",1.1766,0.7141503399179999,3.8934242250650715
"CN(C)c1cc2c(cc1Br)[C@H](O)C(=O)N2
",1.5006,0.821325311509,3.3748296512617384
"O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccccn1
",3.2027,0.6718171102600001,1.8778314563435143
"Cc1ccc(C(=O)N2CCC[C@H]2c2ccncc2)o1
",2.9603200000000003,0.821606646276,2.608109217241079
"Cc1cccc(C)c1NC(=O)C[S@](=O)Cc1ccccc1Cl
",3.84424,0.873431410404,2.6039699337807694
"COCCn1ccc2ccc(NC(=O)[C@H]3CCOC3)cc21
",2.2627,0.919871525821,2.7092289107714524
"CC(C)c1ocnc1CS(=O)(=O)[C@@H](C)c1nc(-c2ccccc2)no1
",3.524,0.646663430477,3.33754507632677
"Cc1ccc(CN(C)C(=O)CNc2ccccc2C)o1
",2.96694,0.901051317033,2.0380613997870416
"C[C@H]1CC(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)C[C@@H](C)O1
",1.1634,0.884219494311,4.16965025804593
"Cc1ccc(/C=C/C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
",3.23282,0.514576357583,1.834046185970875
"O=C(NCCCn1ccnc1)C(=O)Nc1ccc(F)c(F)c1
",1.3063,0.652971427537,2.148744697137129
"C[C@H]1C(=O)NC(=O)C[C@H]1C1CCCCC1
",1.8655,0.674307676877,3.2683427681959767
"COc1ccc(NC(C)=O)cc1NC(=O)N(C)Cc1ccccc1
",3.3175,0.8690668042730001,1.7780139750577548
"O=C(NCCCCn1ccccc1=O)N[C@H]1C[C@H]1c1cccc(Cl)c1
",3.1372,0.73583388324,3.0056075888654057
"C[C@H](Oc1ccc(F)cc1Cl)C(=O)N1CCC[C@@H](C(N)=O)C1
",1.9703,0.923044236959,2.7885297098755193
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
",3.4839,0.458171476427,2.4605681667408223
"C[C@@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1
",4.0377800000000015,0.734387437105,4.221271489337696
"O[C@H]1c2ccccc2C[C@H]1Cc1ccc2ccccc2n1
",3.6832,0.7524281879970001,2.880659650540286
"COc1ccc(Cl)cc1S(=O)(=O)NCc1nc2cccnc2n1C
",2.1088,0.749916023849,2.257962999167976
"CC[NH2+][C@H](c1cc(C)ccc1OC)c1ncc(Cl)cc1Cl
",3.37812,0.8970790416750001,3.566477991086276
"CC[C@H]([NH2+][C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(N(C)C)cc1
",1.9303,0.8616365109819999,4.162632884489431
"Fc1cccc([C@@H](NCc2cccnc2)c2ccccc2)c1
",4.0999,0.7368211232899999,2.286768203254045
"CCN(CC)C(=O)[C@H]1CC(=O)O[C@H]1c1ccccc1
",2.1592,0.78287274027,2.9810925966486947
"CC(C)(C)[C@H](O)CCNC(=O)Cc1ccc(-c2ccccc2)cc1
",3.8094,0.822339699638,2.3682364489621897
"Cc1ccc(NC(=O)CSCc2ccc(Cl)cc2)c(O)c1
",4.22592,0.7779334995270001,1.8689544418141768
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccccc1
",2.3725,0.819858512763,2.5650881736165214
"NC(=S)c1[nH+]ccn1CCc1ccsc1
",1.2406,0.824268437492,3.9582891116482815
"CCCC[NH+](CC(N)=O)C1CCC(c2ccc(O)cc2)CC1
",1.5887,0.722289687013,3.89370086979346
"C[C@H](CC#N)[NH2+][C@@H]1CCCCC1(C)C
",1.82078,0.7379513529620001,4.715890986963897
"CCO[C@H]1C[C@H]([O-])C12CC[NH+]([C@@H]1CC[C@H](C)C1)CC2
",0.3778,0.8200552933030001,6.1592745845501575
"C[C@@H](C(=O)N1CCC[C@H]1c1cccs1)[NH+](C)Cc1cnn(C)c1
",1.2485,0.905340902431,4.275849820137994
"COCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(OC)c1)N2
",3.8979,0.5718482491929999,3.287360695048388
"Cc1ccc(C(=O)N2CCO[C@H](COc3ccccc3F)C2)cc1
",3.05412,0.855296879234,2.374944570561551
"Cc1ccc(-n2ccnc2)c(C(=O)NCCc2cn3c([nH+]2)CCCC3)c1
",2.10512,0.768823118725,3.3695070198280335
"Cc1ccc(S(=O)(=O)[C@H](C)C(=O)Nc2c(C)cccc2C)cc1C
",3.72118,0.892361788336,2.5027435672170686
"CCn1nc(C)c(NC(=O)C[C@H]2Oc3ccccc3NC2=O)c1C
",2.24814,0.903335139486,2.874821753210181
"CC(C)(C)C[C@H](CO)NC(=O)c1cccnc1Cl
",2.2619,0.8270282456029999,2.8029242661420426
"C[C@H](NC(=O)C1CCCCC1)C(=O)O[C@@H](c1ccccc1)c1nccs1
",3.8607,0.75702775046,3.0427739959985782
"Cc1ccc2nc(Cn3c(-c4ccccn4)noc3=O)cc(=O)n2c1
",1.26292,0.5657887041399999,2.6114223900227973
"CC[C@H](C)C(=O)N1CCCN(c2nccc(OC)n2)CC1
",1.57,0.850483237225,2.7077161828769523
"O=C1C[C@@H]([NH+]2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(Cl)cc1
",2.3107,0.653019477089,3.7586031572757483
"CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
",4.0665,0.7746469971109999,1.875267054955428
"CC(CO)(CO)NC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
",2.1459,0.630567806656,2.501889331611917
"COc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccc(C)cc1
",5.04362,0.394149373209,2.095875624250126
"Cc1c(F)cccc1NC(=O)c1ccc(S(=O)(=O)CCCC#N)cc1
",3.4639,0.782062760294,2.121489363266944
"Cc1ccc(-c2nnc(C[S@](=O)c3cc(C(C)(C)C)ccc3C)o2)cc1
",4.95874,0.6254110323390001,3.0023229449984044
"Cc1c(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)sc2ccccc12
",5.21172,0.584202830936,2.4899982548545587
"CC[C@@H](C)Oc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
",3.9326,0.5697209870359999,2.539263654640873
"C[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc2c(c1)OCCCO2
",1.2819999999999998,0.935642789831,3.641472101183038
"CC[NH+]1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1
",0.5064,0.806314708287,3.4874884252917937
"O=C1C[NH+](C2CCC(c3ccc(O)cc3)CC2)[C@H]2CCCC[C@H]2N1
",1.7443,0.779983281787,4.467324879894671
"O=C(NCC1([NH+]2CCCCC2)CCOCC1)c1ccc(Cl)cc1
",1.6878,0.8847812235729999,3.495249302250527
"CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1ccc(C#N)cc1
",2.26848,0.853236331694,2.9084816737259445
"Cc1cc2ncc([C@H](C)[NH2+]C[C@H](C(C)C)N3CCOCC3)c(C)n2n1
",1.32734,0.866716651197,4.168124182271998
"O=S(=O)(c1cccnc1)N(Cc1cccc(Br)c1)C1CC1
",3.1974,0.803529704136,2.161291338815481
"COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1
",4.96132,0.458165886532,2.782958539394402
"C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H](C#N)C(=O)N3)C1
",2.38418,0.570648438574,4.158203316046187
"[NH2+]=c1cc2n(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2
",-3.4455,0.470797832185,5.024983865967434
"Cc1cc2c(cc1C)/C(=C/C(=O)[O-])CO2
",0.82914,0.645154617477,3.1388456891603886
"Cc1[nH]c2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2c1C
",4.66664,0.558435470895,2.260117541702103
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCN(C(=O)C2CC2)CC1
",1.29852,0.665217415802,3.1637935693636616
"CC(C)[C@@H](C(=O)N[C@@H](CO)c1ccco1)N1C(=O)c2ccccc2C1=O
",1.75,0.774087001227,3.164701226767809
"ClC1=NC=N[C@@H]2[C@@H]1N=C1CCCN12
",0.8682,0.575661524787,4.7991578435882785
"CCCN[C@@]1(C#N)CC[C@@H](OCC2CCCCC2)C1
",3.3977800000000005,0.78357531857,3.5152845269825117
"N[C@@H](c1ccccc1)c1nc(COc2ccccc2)n[nH]1
",2.4318,0.7521026154520001,2.704740736016541
"Cc1ccc2nc(-c3ccc(NC(=O)c4cnc5cc(C)ccn5c4=O)cc3)sc2c1
",4.84034,0.42831006311,2.3299130380881348
"Cc1nc2ccccn2c1C(=O)N1CCO[C@H](CCCc2ccccc2)C1
",3.50662,0.6811152998379999,2.778172947070916
"Cc1c(-c2nc(-c3ccccc3Cl)no2)nnn1-c1cccc(F)c1
",4.08522,0.532799717854,2.304108928484334
"C[NH2+]Cc1ccc(OC)c(O[C@@H](C)C(=O)N(C)C)c1
",0.2439,0.822782601637,3.395235272362428
"Cc1nn(-c2ncc(Cl)cc2F)c(C)c1Br
",3.43914,0.790915198422,2.4999821068331265
"Cc1cc(C#N)ccc1S(=O)(=O)NCCc1cn2cccc(C)c2n1
",2.34382,0.762546798545,2.5004362911216984
"Cc1nnc(CN(C)C(=O)N[C@@H](C)C(C)C)n1C
",1.30942,0.8895645325839999,2.9802592497754308
"C[C@H](CN[C@H]1CC[NH+](C)C1)[NH+]1CCCC1
",-2.0698,0.520644172342,6.570783983361776
"COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2c(C)cc(C)cc2C)CC1
",3.61926,0.588043568462,2.269966296234241
"Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3N3C[C@H](C)O[C@@H](C)C3)CC2)o1
",1.74252,0.8590133659070001,4.099357928519535
"C=CCOc1ccccc1CN(C(=O)c1cc(C)on1)c1ccc2c(c1)OCCO2
",4.16602,0.527269158189,2.5518135552846104
"CC(=O)N(Cc1ccc(NC(=O)NC[C@@H](C)c2ccsc2)cc1)C1CC1
",4.1842,0.736659431917,2.7902520545874445
"O=C(Nc1ccc(F)cc1)C(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",2.6425,0.830986349219,2.6768065329857595
"C=CCn1c([S-])nc2cc(C(=O)N3C[C@H](C)CC[C@H]3C)ccc2c1=O
",2.7489,0.4794689220440001,3.664473976825273
"Cc1cc(NC(=O)CCc2ccccc2O)ccc1N1CC[NH+](C)CC1
",1.6066200000000002,0.771283838286,3.00850474933892
"O=C(N[C@@H]1CCC[C@@H]1Cc1ccccc1)c1cc(=O)c2ccccc2o1
",3.9342,0.751465670871,2.8396222793993875
"C/[NH+]=C(/NCc1ccc(C(=O)N(C)C)cc1)N[C@@H]1C[C@@H]1c1ccccc1F
",0.8292,0.549171844564,3.587304176874963
"COCc1cc(OCC(=O)[O-])nc(Nc2cccc(C)c2C)n1
",1.11214,0.8276557998190001,2.78771813835845
"Cc1cccc(C(=O)/C(C#N)=C/c2ccccc2C)c1
",4.0933199999999985,0.456305450359,2.0371119492375933
"CC(C)(C)OC(=O)N1CCC2(CCNC(=O)O2)CC1
",1.886,0.734091021132,3.1386620736154733
"O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1c(Cl)cccc1Cl
",4.7366,0.698281865243,2.031448557719349
"C[C@@H](NC(=O)N1CCC[C@H]([NH+](C)C)C1)c1nc(-c2cccc(F)c2)no1
",1.2552,0.8686291298459999,3.8921586029532684
"C[NH+]1CCN([C@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccc(F)cc2)CC1
",-0.5151,0.666749862199,3.590455171927764
"Cc1cccc(OCCSC(=[NH2+])N2CCOCC2)c1
",0.55432,0.507093924792,2.7839868456224193
"C[C@@H]1CCC[NH+](CCNC(=O)NC[C@H](O)c2c(F)cccc2F)C1
",0.6122,0.623529690264,4.4636226427288515
"O=C(N/N=C/c1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(Cl)cc1
",2.5938,0.4960128315,2.0892843877004257
"C[NH+](CCO)CCCN1C(=O)c2ccccc2C1=O
",-0.8203,0.6900369718330001,3.631589169741408
"Cc1occc1CN(C)[C@@H]1CC[C@H]([NH3+])C1
",1.18282,0.82224250346,4.1185328780860875
"Cc1cc2cc(CNC(=O)C(=O)c3c(C)[nH]c4ccccc34)ccc2[nH]1
",3.76514,0.377408736489,2.3321893647235363
"Cn1c(-c2ccncc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
",2.4198,0.7329848196529999,2.171884309006741
"O[C@@H](C[C@H]1CCCCCN1c1ncnc2[nH]ncc12)c1ccco1
",2.8186,0.7603994818350001,3.5714351480113944
"COc1nc(NCC[C@@H](O)C(C)C)nc(N2CCCCCC2)n1
",2.0795,0.797910295731,2.9342714829464462
"CCOc1ncnc(NCc2cccs2)c1N
",2.1311,0.853235117975,2.3707833793287834
"O[C@@H](c1ccc(F)c(F)c1)[C@@H]1CCOC2(CCC2)C1
",3.3475,0.874440033856,3.766485362778504
"CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2Cc2ccco2)c1
",3.56752,0.536772646773,3.047921809486791
"O=C1/C(=C\c2ccc3c(c2)OCO3)S/C(=N/c2ccccc2)N1Cc1cccnc1
",4.6145,0.556519524468,2.4347983196871965
"COC(=O)CN(CC(=O)N1CCCC1)C1CC1
",0.2462,0.661853390672,2.1643549615459565
"Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/SC(=N)NC2=O)cc1
",2.90139,0.628322659983,2.6285784889238943
"O=C(NCCC1CC1)c1ccc(Br)nc1
",2.374,0.8530838222149999,2.091878173748972
"C[C@@H](OC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCOC1
",4.3402,0.574434407342,3.3374746970911686
"COc1ccc(OC)c([C@H](C)[NH2+][C@@H]2CCCCC2(C)C)c1
",3.297,0.887859486944,3.806314694606344
"Cc1ccc(NCc2ccc(Cl)s2)cc1-n1cnnn1
",3.2977199999999995,0.789407718126,2.3854895354444867
"CC1(C)CC[C@H](S(=O)(=O)C2CCOCC2)[C@H]1[NH3+]
",0.3793,0.798996880062,4.372558887706576
"CCc1ccccc1CNC(=O)Nc1ccc(OC)cc1C
",3.88772,0.8509289588169999,1.7455826623976767
"CN(C)c1nc(-c2ccncc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2
",2.67478,0.687318540234,2.589121826062467
"CC1(C)Cc2cccc(OCC(=O)NC[C@H]3C[NH+]4CCN3CC4)c2O1
",-0.5222,0.78340879757,4.776716429015534
"CN(CCC#N)C(=O)CN1C(=O)CCc2ccc(F)cc21
",1.47698,0.851274526962,2.389663779583364
"CCS(=O)(=O)N1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1
",0.6839,0.781073082971,3.03206252372822
"CC[C@H](NC(=O)N1C[C@@H](C)c2ccccc21)c1c(C)nn(C)c1C
",3.82134,0.903121007887,3.349409086748712
"CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1
",2.5299,0.8582466316509999,1.9724553068602833
"CCc1ccc([C@@H](CO)NC(=O)/C=C/C(C)(C)C)cc1
",3.0009,0.80316832183,2.787749635541566
"CC1=C[C@@H]2C(=N[C@H]3CC[NH+](C[C@@H]4C=NN=C4c4ccc5c(c4)OCO5)C[C@H]32)C=C1
",1.6803,0.862132522235,5.605125686810921
"CCCOc1ccc(CNC(=O)N2CCCN(C(C)=O)CC2)cc1
",2.2392,0.900953412656,1.908592080008116
"CC(C)(C)c1csc(C[C@H](O)c2cc(F)cc(F)c2)n1
",3.9949,0.8961058621860001,2.97517784066977
"CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(N(C)C)c(Br)c3)C(=O)N=C2S1
",3.16257,0.630748382919,3.157821134538977
"O=C1N[C@H](c2ccc(F)cc2)C(C(=O)c2cccs2)=C1O
",2.7531,0.8522254098919999,2.8092953223815162
"O=C(c1ccccc1)N1CCc2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc21
",4.1605,0.617286439131,2.161454304231404
"COc1ccc([C@H](C)Nc2nc(C(F)F)nc3ccccc23)cc1OC
",4.7577,0.65738869635,2.7051266594346526
"Cc1cc(Cl)cc(C)c1C[NH2+][C@@H](C)[C@H]1CN(C)CCO1
",1.73934,0.924097975721,4.197186064164116
"Cc1cccc([C@@H]2CCCCN2C(=O)Cc2ccc[nH]2)c1C
",3.92784,0.884342477044,2.854334120413806
"C[C@@H]([NH2+]Cc1nnc2n1CCC2)c1nc2cc(Cl)ccc2n1C
",1.589,0.796273268435,3.7679085781589268
"Cc1cccc(CCNC(=O)[C@@H]2CCC[NH+](C3CCN(C(=O)C4CC4)CC3)C2)c1
",1.34962,0.768417153503,3.9176530165640218
"O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)C1CC1
",3.6812,0.765004845696,2.383345283880836
"C[C@@H](Sc1nc(C[NH+]2CCCC2)nc2ccccc12)C(=O)[O-]
",0.039,0.640130999079,4.423584669864359
"O=C(NCC1(O)CCSCC1)c1ccccc1CCc1ccccc1
",3.4597,0.816348492838,2.3374588231102567
"O=C([C@@H]1CCCO1)N1CCC[C@H](c2ncncc2-c2ccncc2)C1
",2.4236,0.8595990303000001,3.266093555601373
"C[NH+](Cc1ccc(O)c(Cl)c1)[C@H]1CCN(c2ccccc2F)C1=O
",2.0049,0.891054644696,3.9030766997327433
"C=CCC[C@@H](C)OC(=O)c1ccc2c(c1)OCC(=O)N2
",2.529,0.661115095162,2.9444820531239837
"C[C@@H]1C[C@H]1NC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
",2.6628,0.903309874714,2.9848922795087507
"Cc1cccc(NC(=O)NNC(=O)Cc2cn3ccccc3n2)c1
",2.03812,0.647647441245,2.229815412685671
"Cc1cccc(CSc2nc([O-])c(C#N)c(-c3ccccc3)n2)c1
",3.6896,0.5232074052319999,2.5562856467993833
"CCn1nc(C)c(Cl)c1C[C@H]([NH3+])c1ncc(Cl)cc1Cl
",3.09232,0.922174675488,3.660972712464643
"Cc1ccc(OC(F)(F)F)cc1
",2.89362,0.63358769041,1.5603665614078397
"Cc1cnc(-c2nnc([C@@H]3CCCN(S(=O)(=O)c4ccc(F)c(F)c4)C3)o2)cn1
",2.68152,0.635501497306,3.0500289680503405
"C[C@H]1CCc2c(cnc3c(C(=O)NCc4ccc5c(c4)OCO5)cnn23)C1
",2.5128,0.7716081548999999,2.999609753302657
"C=CCN1C[C@@H](C(=O)N2CCC[C@@H](c3n[nH]c4ncccc34)C2)CC1=O
",1.6984,0.855124434884,3.5350490729216557
"CCc1cccc(C)c1NC(=O)/C=C/c1cc(Br)c(OC)c(OC)c1
",4.98902,0.6616272208039999,2.178246553902396
"COc1ccc(-c2nc(NC[C@H]3CCCO3)c3ccccc3n2)cc1
",3.8963,0.7411567531309999,2.4609218746635686
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1ccc(N2CCC(O)CC2)cc1
",2.35904,0.8484063265009999,2.723702878911224
"C[C@H]1CN(c2nccc(C[NH+]3CCN(Cc4ccccc4F)CC3)n2)C[C@H](C)O1
",1.13,0.8259349619740001,4.136165779704495
"COCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCCC[C@@H]2C)c1C
",3.05932,0.608863786307,3.042275735049237
"Cn1nnnc1SCC(=O)NC[C@@H]1CCC[NH+]1C
",-1.9045,0.649550871558,4.467466575060769
"CCOc1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@@H]2SC)cc1C
",2.73252,0.807412511458,3.1109341064318268
"Cn1cc(NC(=O)c2cc3ccccc3cc2OC(F)F)cn1
",3.427,0.7853787089550001,2.183783323269692
"CSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1
",3.4007,0.459446948016,2.4820220974255243
"O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCC2
",1.9078,0.5437434145660001,2.928705283669812
"Cn1ncnc1NC(=O)NC[C@@](C)(O)c1ccccc1
",0.8443,0.782977772836,3.0253089762009067
"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1)C2=O
",1.49882,0.714076778143,4.1489704306758215
"O=C(NN[C@H](c1ccccc1)c1cccs1)C(O)(c1ccccc1)c1ccccc1
",4.3944,0.376363677172,2.8232744812799275
"O=C(c1cccnc1)N1CCC(Oc2cnc3ccccc3n2)CC1
",2.7084,0.733145351662,2.2122595521849586
"CCC(=O)[C@@H](C)c1ccc(Br)cc1
",3.5317,0.772143824469,2.4357577659831295
"Cc1ccc2c(c1)C(C)(C)[C@H](C)N2CCC(N)=O
",2.35652,0.890390203359,2.941899266142043
"CC(C)[NH2+]CCCN(C)C[C@H]1CCC[NH+]1C
",-1.0428,0.563004594868,5.82364084202311
"COc1ccc(-c2c(C)c(C)[nH]c(=O)c2C#N)cc1
",2.5390200000000003,0.8935560363959999,2.1721137364239262
"C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NCCc1nc2ccccc2[nH]1
",2.8641,0.56793369837,2.7077896267059667
"CCOc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1
",4.7711,0.407083038469,2.8296955800148567
"CCCCCn1nnc(-c2cccc(OC)c2)n1
",2.5389,0.733608983399,1.999048266228602
"CC[C@H](C)NC(=O)CCOc1cccc(C(N)=O)c1
",1.4691,0.789833467261,2.2713842629645864
"CCSc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCC2)s1
",3.329,0.767516681161,3.54617658492218
"C[C@@H](NC[C@@H](C)[S@](C)=O)c1nc(-c2ccccc2)cs1
",3.2277,0.876756664101,3.511508750416967
"Cc1nc(C)n(Cc2cccc(NC(=O)Nc3ccc(F)c(F)c3)c2)n1
",3.86544,0.720754193576,2.1534809120137126
"C#CCCOc1ccc(CN2[C@@H](C)COC[C@H]2C)cc1
",2.6979,0.6053093128939999,3.2255330792542907
"CCN(C(=O)CSc1nc(C)nc2sc(C)c(C)c12)[C@@H]1CCS(=O)(=O)C1
",2.74426,0.550925972414,3.1783124087037127
"COC(=O)CCCN(C)C(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
",2.41292,0.7250894002760001,2.6992031758742807
"C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)CN1CCN(c2ccccc2)CC1
",1.0153,0.8557815965960001,4.028852992651479
"O=C(Nc1ccc(F)cc1)N1CCC(Cn2cnc3ccccc32)CC1
",4.1195,0.741566951348,2.064975238451515
"N#CCCN(Cc1ccc(C(=O)N2CCCC2)cc1)Cc1ccccn1
",3.23348,0.7585140109180001,2.1462776676013124
"Cc1c([C@H](C)NC(=O)c2ccccc2-n2cncn2)cnn1-c1ccccc1
",3.25242,0.573850062301,2.7032695899409944
"CC[C@@H]1C[NH+](Cc2cc(F)cc(F)c2)CCS1
",1.8751,0.872586728986,4.70662870376009
"COc1ccc(CNC(=O)C[S@](=O)Cc2cc(C)cc(C)c2)cc1
",2.8771400000000003,0.832866511267,2.6181739920161498
"Cn1ncc2c(=O)n(CCC(=O)N[C@H]3CC(C)(C)Oc4ccccc43)cnc21
",1.9387,0.750045448347,3.0430934782889363
"Cc1cnn(CCC(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)c1
",1.43292,0.618384933771,2.339660851561259
"C[C@@H](C[NH2+][C@@H]1CCc2ccc(F)cc21)[S@](C)=O
",1.1434,0.872018806674,4.6962396631228085
"C[C@H]1C[C@H](C)C[NH+](Cc2cc(Cl)ccc2N)C1
",1.983,0.780349346766,4.474276371517863
"CS(=O)(=O)c1c(F)cc(Cl)cc1F
",2.0217,0.737923247146,2.19597541434449
"Cc1cc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c(C)n1-c1ccccc1
",4.22874,0.6035650805699999,2.60470288925109
"CCC(=O)N1CCC[C@H]1c1cccc(Nc2nc(C)cc(C)n2)n1
",3.30554,0.917255902755,2.9477711690270225
"COc1ccc(NC(=O)N2CCC[C@H]2CO)cc1Br
",2.4463,0.895081290519,2.4623363395527296
"CNc1snc(C)c1C(=O)N1CCC[C@H](c2ccn[nH]2)C1
",2.23612,0.91402678286,3.326485152889989
"N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(F)cccc3s2)cc1
",4.13288,0.655403499218,2.809029624473357
"COc1ccc2[nH]cc(C(=O)NCCC(=O)Nc3cccc(Cl)c3)c2n1
",2.9835,0.613188441581,2.1814964333306044
"COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
",0.7856,0.455166897906,2.0129883209709902
"CNC(=O)CN1CCC([NH2+]Cc2ccc(F)cc2F)CC1
",0.2386,0.8378555314830001,3.1887932944869286
"O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)nc1
",0.8655,0.7639970574699999,3.1531812677888658
"N#Cc1cccc(C(=O)N2CCCSC[C@@H]2C[NH+]2CCCC2)c1
",1.18468,0.916664508011,4.091128033330621
"C[C@H](N[C@H](c1cccc(F)c1)c1ccccn1)c1cc(F)cc(F)c1
",4.9391,0.680101482648,3.0084925834482874
"CC(C)c1ccccc1OCCNS(=O)(=O)c1ccc(F)cc1
",3.3064,0.7749773180349999,1.8478693402815267
"CS[C@H]1CC[C@@H](NC(=O)CCOc2ccc(Cl)cc2)C1
",3.5092,0.8532919654100001,2.926300690590322
"C[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)cc2NC1=O
",1.2814,0.743896944013,2.8828702232899346
"CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
",2.4206,0.632191978267,4.5629612674737805
"C[C@H]([NH3+])c1ccn(Cc2ccc([N+](=O)[O-])c(F)c2)c1
",1.8866,0.680114882979,3.5274301209527525
"O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2c(ccc3ccccc32)o1
",4.3526,0.542672401792,2.096019125456825
"CC1(C)[C@@H](NC(=O)CCSc2ccccn2)[C@@H]2CCO[C@@H]21
",2.4935,0.8483846252580001,3.724548223809349
"NC(=O)CCN(C(=O)CC[C@@H]1CCCO1)c1ccccc1
",1.8542,0.8381218133759999,2.6073459221207567
"COc1ccc([C@@H]2CN(Cc3ccc(F)cc3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",2.4794,0.893462296565,4.815885973405425
"CCCNS(=O)(=O)c1ccc(/C(C)=N/OCC)cc1
",2.1354,0.618108798325,2.1549977600925665
"C[C@@]1(CNC(=O)c2cc(F)ccc2Br)CCCO1
",2.8871,0.923637386855,2.934480035372813
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)CCNC(=O)c1ccsc1
",2.7351,0.910725479622,2.9129077198803977
"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1ccc(C)c(NC(C)=O)c1
",3.99422,0.880573897018,2.9136703014867718
"Cc1csc(CNC(=O)NCC2CCC(C(=O)[O-])CC2)n1
",0.80702,0.8547417217129999,2.790176606090577
"CCC(CC)[C@H]([NH3+])c1cc(F)c(F)c(F)c1
",2.8231,0.767844752746,3.584548249564394
"C[C@H]1C[C@H]1NC(=O)Nc1cccc2c1OCCO2
",1.9877,0.845462225628,2.984402321667103
"CC(C)Cn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
",4.2084,0.665840782578,2.563914098844556
"CO[C@H](CNC(=O)N1CCN(CC(F)F)CC1)c1ccc(F)cc1
",2.1055,0.8623066718089999,2.82139626526529
"CCC[NH2+][C@H](c1cnccn1)[C@@H]1CCOC2(CCCC2)C1
",2.2305,0.906791993367,4.895245103593641
"COc1ccc(C(=O)NCC[NH+](C(C)C)C(C)C)c(O)c1
",0.8323,0.7092366205990001,3.123611477575026
"O=C(NNc1nc(-c2ccccc2)no1)c1cnn(-c2ccccc2)c1
",2.6792,0.537060212396,2.2785295893637603
"Cc1cc(=O)n(C(=O)C[NH+](CC2CC[NH2+]CC2)C2CC2)o1
",-1.58938,0.729201383678,5.525553992524931
"CC1(C)C(NC(=O)c2cc3cc(N)ccc3s2)C1(C)C
",3.6479,0.806915269463,2.666025809905225
"C[C@@H](C(=O)NCc1ccc(F)cc1)n1cc(C(=O)[O-])cn1
",0.2631,0.876014671013,2.950675073314393
"CC(C)CC1(C[NH2+][C@@H]2CCCNC(=O)C2)CCCC1
",1.825,0.789409723286,4.200634065725927
"CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/c2ccsc2)cc1
",4.2994,0.633145589687,3.1281310960767987
"Cc1cccc(NC(=O)COC(=O)c2ccc(Br)cc2)c1
",3.55302,0.839509719085,1.5813698264295637
"CC(C)(C)[NH2+]Cc1cncc(-n2cncn2)n1
",-0.0808,0.828845531588,3.6853704279944015
"CCOc1ccc(NC(=O)C(=O)N[C@@H](C)c2cccc(C#N)c2)cc1
",2.77288,0.816086071563,2.4126200213817164
"Cc1cc(C)c(NC(=O)[C@@H](C)[S@](=O)CCC(C)C)c(C)c1
",3.73366,0.845042827905,3.21902270039366
"CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1OC
",3.3914,0.867600599021,2.4111104946394684
"COC(=O)c1cc(NCCn2c(=O)oc3ccccc32)ccc1C
",2.80162,0.72530969486,2.126345247428933
"O=C(NC[C@@H]1C[NH+]2CCN1CC2)c1ccnc(OC2CCCCC2)c1
",0.1056,0.8163495217479999,4.662560867684972
"CC(C)C(=O)Nc1ccc(NC(=O)NNc2ccc(F)c(F)c2F)cc1
",3.847,0.464116505412,2.185772718066044
"C[NH2+][C@H](Cc1ncnn1C)[C@H]1C[NH+]2CCN1CC2
",-3.4979,0.5940087650020001,6.479778427227429
"CCC[NH+]1CCC(NC(=O)c2oc3ccccc3c2C)CC1
",1.92832,0.911569625784,3.434088192351592
"CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](c1ccccc1)c1ccco1
",3.3677,0.636115419067,2.8717145550255587
"CC(C)(C)NC(=O)N1CCC[C@@H]1c1nc(C2CC2)no1
",2.592,0.8998795527169999,2.97707509008702
"C=CCOC(=O)c1cnc2nc(SCc3ccc(Cl)cc3)nn2c1C
",3.72122,0.361300547487,2.5020235005320046
"Cc1nc(N[C@H](C)C(=O)NC(C)(C)C)nc(C)c1CC(C)C
",3.00704,0.868093174147,2.9259017317498417
"COC(=O)[C@@H]1[NH+]=c2ccccc2=C1NC(=O)c1ccc(F)cc1
",-1.3807,0.725830464039,3.5337652107570983
"CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1C
",4.04862,0.646067819086,2.795351524417512
"CSCC[C@@H](NC(=O)C1CC1)C(N)=O
",0.1196,0.6796509445829999,2.5100946753225153
"COc1cccc([C@@H](O)c2cccnc2-n2nnc3ccccc32)c1
",2.9058,0.616723342597,2.736263896137098
"Cc1ccc([C@@H](N[C@@H](C(N)=O)c2ccccc2)c2ccccc2)cc1
",3.90062,0.69632143184,2.582844127326944
"Cc1nnc(NC(=O)CN2CCN(CCn3ccnc3)CC2)s1
",0.29932,0.836935643473,2.3412240439267613
"Cc1cc(C)cc(NC(=O)c2nccn3ccnc23)c1
",2.59844,0.7731367274459999,2.3382858358772687
"CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ncnn1C
",0.6361,0.861827609525,2.8471185650470385
"c1ccc(C2S[C@@H]3CCCC[C@H]3S2)cc1
",4.4764,0.674423155196,3.424827163800373
"Cc1cc(=O)c(OCc2ccc(F)cc2)cn1CC(=O)Nc1ccc2c(c1)OCO2
",3.24222,0.664304167754,2.3190627626129667
"COc1cccc(C(=O)[C@H](C#N)c2nc(C)cs2)c1OC(F)F
",3.5516,0.735299880905,3.0840648219151703
"CCC1CN(c2cc(F)ccc2C(=O)[O-])C1
",1.0354,0.777525104017,2.7541652910907293
"CCCn1c(C)nn(CN2CCO[C@H]3CC[C@@H](OC)C[C@@H]32)c1=S
",2.35831,0.770782957678,3.967446979901308
"O=C(CN1C(=O)C[C@H](c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc2ccccc12
",4.7302,0.4467413907460001,2.8334888729185157
"CO[C@H]1[C@H](OC(C)=O)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
",0.9199,0.332825915009,4.200937700857324
"Cc1cccc(-c2nc3cc(NC(=O)c4cccs4)ccc3o2)c1
",5.11702,0.543405157354,2.0160057710229857
"O=C(NCCOCCO)[C@H]1CCCN(C2=NC=NC3=NC=N[C@H]32)C1
",-0.9271,0.641423907336,4.0696749808546056
"CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
",4.1545,0.6824263119159999,2.938015571218917
"Oc1cc2cc(-c3ccccc3)[nH]c2c2ccccc12
",4.6937,0.488042597078,2.048113187829508
"CCc1nnsc1C(=O)N1CC[C@]2(CCCN(C3CCCCC3)C2=O)C1
",2.8879,0.806984427858,3.6308387082254554
"CC[C@H](O)CN1CCN(C(=O)c2ccccc2F)CC1
",1.3544,0.915154479452,2.3224831520250824
"N#Cc1c(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)cn2ccccc12
",2.47408,0.7381617676350001,2.93480456038302
"COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](C)C(=O)[O-])ccc23)cc1
",1.102,0.602112264857,2.89784149671409
"Cc1cc(C)n(-c2ccc(N3CCC(C(=O)NCc4nc5ccccc5[nH]4)CC3)nn2)n1
",2.68824,0.502309674889,2.5084108739095843
"O=C(OCCCl)OCn1c(=O)sc2ccccc21
",2.4125,0.640038398286,2.5803529825530003
"CC(C)c1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1
",2.9004,0.8376275606119999,2.274351058869467
"C[C@@H]1OCC[C@@H]1[C@H](Cl)c1cc(F)ccc1F
",3.6697,0.704288337332,3.7172885332709646
"O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
",4.0859,0.782556578211,1.8461201676322272
"Cc1cc(C)cc(C(=O)NCC(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1
",0.6282399999999999,0.702204231735,3.4685650094371367
"C#Cc1cccc(NC(=O)C[NH+](C)CC2CCCC2)c1
",1.3113,0.7867467145039999,3.709638299509177
"CC[C@@H]1Cn2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc3cccc(c32)O1
",3.499,0.616317709508,3.0892950915477013
"C[C@@H]1CCOCCN1C(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1
",1.2268,0.8814876112989999,4.1481628929425165
"CCCCc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1
",3.9375,0.753367766798,1.7155705867954474
"CC[C@](C)(C#N)[C@H](O)c1ccc(OC)c(Cl)c1
",3.32188,0.879552144576,3.3631421652985507
"O=S(=O)(c1cncc(F)c1)N1CCC[C@H]1c1cccc(F)c1
",2.8856,0.865211010172,2.705540075748795
"C[NH+]1CCC(Nc2nc(Cl)ccc2[N+](=O)[O-])CC1
",0.7322,0.491259065395,3.8189335798380686
"COc1ccc(NC(=O)[C@H](C)[S@](=O)C2CCCCC2)cc1OC
",3.1122,0.853627809463,3.051705019893366
"c1cn(CCN[C@@H]2CC[NH2+]C2)c[nH+]1
",-1.7725,0.6035668880789999,5.980886016194457
"CC[NH+]1CCN(CCNC(=O)[C@@H](C)SC)CC1
",-0.9255,0.679889867552,4.315841338520962
"Cc1ccc([C@@H](C)NC(=O)NCCNC(=O)C2CC2)cc1F
",2.02052,0.707203525889,2.433674120413807
"CC1=C(/C=N/NC(=O)C2=c3ccccc3=[NH+]C2)[C@H](Cl)N(c2ccccc2)N1
",-0.4832,0.301561499984,4.243633174769215
"CCn1cc([C@H](C)[NH2+]Cc2ccccc2OC)c(C)n1
",2.04462,0.8798997275689999,3.546826833343763
"Cc1nn(C)c(C)c1NC(=O)C[NH+](Cc1ccc(Cl)c(Cl)c1)C1CC1
",2.5297400000000003,0.8056501565019999,3.7977916374127423
"O=C(c1ccc(-c2cnco2)cc1)N(CC1CCC1)c1ccccc1
",4.7885,0.645054336097,2.2301492340691595
"CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
",2.3687,0.307046915102,3.201316821032119
"Cc1cccc(NC(=O)Nc2cccc(CNC(=O)[C@H]3CC(=O)N(CC(F)(F)F)C3)c2)c1
",3.66602,0.613094616964,2.7191992990542757
"O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)N1CCCc2ccccc21
",1.8472,0.454336748228,2.1575116382191624
"CCOCc1ccccc1[N-]S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
",4.14224,0.522465584951,3.161340150203792
"COCc1ccccc1CNC(=O)N[C@H](C)[C@@H](C)CO
",1.6491,0.716947582321,2.940373197031251
"CCc1cnc(CCNC(=O)NCC(C)C)s1
",2.2032,0.820872818251,2.3993212463250067
"COc1ccc([C@H](CN[C@H]2CCc3ccc(F)cc32)[NH+](C)C)cc1OC
",2.3056,0.797541963714,3.7191366851450485
"O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
",3.3110000000000004,0.570389982635,2.153609917495324
"CN(Cc1ccccc1)C(=O)CCNC(=O)N1CCCC(C)(C)CC1
",3.2568,0.875923841187,2.149600466945873
"COc1ccccc1NC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
",3.9506,0.798653393791,2.030289797155968
"Cc1ccccc1CC(=O)N1CCN(Cc2ccn(C(C)C)n2)CC1
",2.65932,0.837052047151,2.202067054161473
"CC1(C)C(NC(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)C1(C)C
",1.0935,0.842126367747,3.837522957123799
"CC1=c2cc(F)ccc2=[NH+][C@@H]1c1c(-c2ccccc2)ncn1Cc1ncn[nH]1
",0.4813,0.557796235604,3.963033692505098
"Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2CCCC[C@@H]2C)c1C
",2.98808,0.881714445089,3.0739953511031683
"COc1ccc(Cc2nc3ccccc3n2CC(=O)N2CCCC[C@@H]2C)cc1OC
",4.0453,0.596237857146,2.619883007056476
"CS(=O)(=O)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1
",2.0383,0.843671663336,2.7553034816954125
"C[NH+](C)[C@H]1CCC[C@@H](NC(=O)c2c(O)cc(Cl)cc2Cl)C1
",1.8845,0.7966846059839999,4.113534588505548
"Cc1cc2ncc([C@@H](C)[NH2+]C[C@@H](O)C3CCCC3)c(C)n2n1
",1.52164,0.8882333171760001,4.2074493128531865
"Cc1ccccc1-c1cnc(NC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)s1
",2.30562,0.7975968214899999,3.9186065774932612
"COc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1[N+](=O)[O-]
",3.6429,0.627812622491,1.8629488879061002
"CC[C@H](CCO)CNC(=O)/C=C/c1cccc(Cl)c1Cl
",3.5314,0.738502746474,2.8391799851919157
"O=C(Nc1cccs1)N[C@@H]1CC(=O)N(CCCc2ccccc2)C1
",3.1033,0.835798000539,2.7270908199643205
"O=C(Nc1sc2c(c1[C@H](c1ccc3c(c1)OCO3)N1CCOCC1)CCCC2)c1ccco1
",4.6225,0.565328192941,3.1391397207130836
"COc1ccc(C[NH+](C)CC2CC[NH+](C)CC2)cc1
",-0.3654,0.7699743288070001,4.833259706751568
"CN(C(=O)CN1CC[NH2+]CC1)C1CCC(C)(C)CC1
",0.2926,0.8179505502069999,3.6604390741486097
"COc1ccccc1C(=O)N1CC[NH+](Cc2c[nH]c3ccccc23)CC1
",1.7174,0.758612762631,3.0612697728644704
"COc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1NC(C)=O
",3.6712,0.714181516573,1.836283763649169
"CC[C@@H]1CO[C@@H](C)CN1/C=C/C(=O)OC
",1.1724,0.527408356611,3.858588064363225
"COc1ccccc1OCC[NH2+]C1CC1
",0.7998,0.713198413221,3.030474442596404
"ClCc1ccc(OCc2ccc3ccccc3n2)cn1
",3.9476,0.657417350092,2.1399953260302915
"C[C@H]1SC(N/N=C\C23CC4CC(CC(C4)C2)C3)=NC1=O
",2.7961,0.624615052738,4.9070913922084145
"COc1cccc([C@H](C)N2CC[NH+](CCCc3nnc(C)o3)CC2)c1
",1.28092,0.828708169267,3.950279307096002
"CN(C)C(=O)c1cc(NC(=O)NCCn2cccc2)ccc1F
",2.1507,0.890016394139,2.2521683787430646
"COc1ccc(CN2CCOC[C@H]2c2ccc(C)o2)c(Cl)c1OC
",3.83212,0.793133493772,3.0290358749093773
"Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc[nH+]3)CC2)cc1
",-0.60118,0.523029167055,4.336042948737779
"Cn1cc(-c2ccccc2NC(=O)Nc2ccc(Cl)cc2)cn1
",4.3845,0.7180019724050001,1.8972705422046017
"COc1ccc(Cc2nnc(CCc3ccccc3)s2)cc1
",3.9227,0.668750864432,1.9192177950565783
"CCc1cc(CNC(=O)c2ccc(OC)nn2)on1
",0.9656,0.875379499647,2.4281463794219533
"COCC(=O)Nc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
",3.8213,0.8424210963259999,1.801898058919118
"Cc1ccc(F)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1
",4.19352,0.883103151215,2.1869809088581604
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)c2ccc(Cl)cc2)C1
",1.0629,0.6478877410639999,2.915889505029193
"CCS(=O)(=O)CCn1cc(NC(=O)c2ccc(C)c(F)c2)cn1
",2.01762,0.877186866891,2.2776804323144937
"CC(C)(C)NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
",1.9923,0.925692977958,2.438524940688397
"CC[C@@H]1CO/C(=C(\C=C(/Cl)[N+](=O)[O-])[N+](=O)[O-])N1Cc1ccc(Cl)nc1
",3.1485,0.313600835589,4.025970144200073
"O=c1cc(CN2CCc3ccccc32)nc2sccn12
",2.3187,0.7251526256569999,2.340485286916861
"Cc1ccc(Oc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)nn1
",4.06832,0.7361588917749999,2.3546889224806176
"CCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(F)c3)o2)c1
",4.3069,0.612816137941,2.0409993356175065
"CC/[NH+]=C(/NCc1cccc(C#N)c1)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",-0.70782,0.451315536234,5.921429517946048
"O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
",2.9673,0.767003222048,3.2147460721806187
"CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2c(s1)-c1cccc3cccc-2c13
",3.6963,0.540081951537,2.9213477309666374
"OC[C@]1([NH2+]C2CC2)CCC[C@H](n2cc(C(F)(F)F)cn2)C1
",1.4739,0.893722688447,4.664484986383534
"COCc1nc([C@@H]2CSCCO2)nc([O-])c1Br
",1.2636,0.845042113198,4.2762763835291455
"COc1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
",3.4825,0.777479076033,2.0129986891107485
"O=C(NCC1(c2ccc(F)cc2F)CC1)[C@H]1C[C@H]2CC[C@@H]1O2
",2.6801,0.924772201389,4.3579619063048085
"O=C(CC[C@H]1CCCO1)N[C@H]1CCCOc2ccccc21
",2.9757,0.917567837575,2.8747772684062927
"CC(C)[C@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1cccs1
",3.4198,0.849499442853,2.6072736131239638
"Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCC(C)CC4)c3)nc2)c1
",5.06772,0.652654512239,2.134903932510236
"Nc1ccc(SCCn2cc(C(=O)[O-])nn2)cc1Cl
",0.6695,0.654851388252,3.00235228169578
"CCN(Cc1ccccc1)C(=O)Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21
",3.9776,0.429323971498,2.444342846074866
"C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",3.2076,0.820887256782,3.0866787515624017
"C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1ccn(-c2ncccc2Cl)n1
",3.4545,0.8788796034049999,3.2074936717289493
"O=C(CC1(O)CCCC1)N1CCC[C@@H]1COc1ccccc1
",2.7516,0.904810071786,2.7517939761830394
"C[C@H]1C[C@@H]1NC(=O)c1ccccc1OCC(N)=O
",0.6889,0.818108799304,2.612469973343158
"C#CCCCC[NH2+][C@@H]1CC(=O)N(Cc2ccccc2)[C@H]1C
",1.5429,0.604271259064,4.120231511582471
"C[NH+](C)[C@H](CNC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1cccc(F)c1
",2.2375,0.548527070035,3.221478607632614
"N#C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1
",4.05808,0.409234608015,2.4512243130997184
"CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O
",3.0729,0.930252945527,2.82569515288999
"CC[C@H](Cc1ccccc1)NC(=O)NCc1ccccn1
",2.9021,0.849064516038,2.3442942323351343
"O=C(Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1)NC1CC1
",3.0382,0.875288232231,1.7624876834389267
"CCCNC(=O)c1cccc(C(=O)N2CCO[C@@H](C)C2)c1
",1.6873,0.925108167579,2.356286717427148
"O=C(Nc1ccc(F)c(F)c1)c1ccc(CNC(=O)c2nccc3nc[n-]c23)cc1
",3.0475,0.524879785216,2.8844656248669924
"Nn1c(N/N=C/c2ccccc2O)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
",3.1811,0.184769224696,2.496767735780137
"CC/C(=N/O)c1ccc(OC[C@@H]2CN(C)CCO2)cc1
",1.9843,0.51089325792,2.8818204857439955
"O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
",3.7307,0.7728862319390001,1.839448598814004
"CCOC(=O)c1[nH]c2ccccc2c1NC(=S)N1CCCC1
",3.1372,0.663612088078,2.212448631912032
"COc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1
",2.5978,0.8030664797310001,2.8196839190755014
"Cc1cc(CN2CCCN(c3ncccn3)CC2)c(C)n1C1CC1
",2.94214,0.858104182963,2.411932469541858
"C#CCN1C=[NH+][C@@H](c2ccc(C3CC3)cc2)C1=[NH2+]
",-1.1796,0.6754167667409999,4.6060922525673815
"CC1CCC(C(=O)C2([NH+](C)C)CCCCCC2)CC1
",2.6193,0.7768251399609999,3.502433558909133
"[NH3+]C[C@H]1CC[C@@H](C(=O)N[C@@H]2CCC(=O)NC2)O1
",-1.8293,0.576694049436,4.296885223679274
"Fc1ccc(F)c(CNc2nc3c(Br)cccn3n2)c1
",3.3821,0.780050206434,2.4667125565250423
"CC(C)[C@H](NC(=O)COc1ccccc1F)c1ccc2c(c1)OCCO2
",3.4892,0.8387591879999999,2.565656468906928
"C#CCN(CC#C)C(=O)c1ccc(-n2ncc(C(=O)OCC)c2C)cc1
",2.06602,0.594140567393,2.613542951002122
"CN(CC(=O)OC(C)(C)C)C(=O)c1cn(C)c2ccccc12
",2.592,0.816791893403,2.1750996283731965
"COC(=O)C1CCN(C(=O)[C@@H](C)[NH+](C)Cc2sccc2C)CC1
",0.8713200000000001,0.822725961652,3.950118653135125
"CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)Nc1nnc2ccccn12
",3.2804,0.719813516249,3.2197068846400536
"Nc1[nH+]c(-c2ccccc2)cn1/N=C\c1ccc(Cl)cc1
",3.087,0.732984849826,3.067466823458652
"CCn1c([C@H](C)N[C@H](C)c2cnc3cc(C)nn3c2C)nc2ccccc21
",4.12754,0.557790493312,3.302869561490348
"CC(C)[C@@H](NC(=O)N1CCC[C@H]1c1ccc2c(c1)OCO2)c1ccccn1
",4.0541,0.8529497941040001,3.153550657722051
"C[C@H](/[NH+]=C(/[S-])Nc1ccccc1Cl)[C@@H](c1ccccc1)N1CCOCC1
",2.1974,0.468253011076,3.739340765229347
"CC(=O)c1c[nH]c(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)c1
",3.7226,0.825287493987,2.498559170553719
"COc1ccc2c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c[nH]c2c1
",4.5779,0.508174846845,2.2296910279251994
"O=C(NCc1cccc(Cl)c1)c1cc(-c2ccccc2)[nH]n1
",3.6601,0.751618261133,1.9058086937252179
"C[C@@H]([NH2+]C[C@@H]1CNc2ccnn2C1)c1ccc(F)cc1
",1.3885,0.894901209197,4.4883534478149505
"Cc1nnc(NCc2ccccc2)n(N)c1=O
",0.27262,0.7581460723819999,2.2517367741482492
"O=C(CCCn1cncn1)N[C@H]1CCc2[nH+]ccn2C1
",-0.1949,0.847716654303,4.128370365658906
"COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC
",1.0749,0.6649407153620001,3.4635772822486874
"O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccccc1F
",2.6076,0.912255101352,1.88232115938456
"CC(C)(C)c1csc(CN2CC(=O)N[C@@H](C3CC3)C2=O)n1
",1.6776,0.931421081241,3.2649523593677223
"O=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCN(c2ncccn2)CC1
",1.545,0.696122487639,3.9868726931192615
"Cc1cccc([C@H]2CCCCN2C(=O)[C@H](C)n2cccn2)c1C
",3.81474,0.8375660874609999,3.0670780783253186
"O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
",2.4301,0.7295807307179999,2.731573858600468
"CCN(C[C@H]1CCOC1)C(=O)c1cc(C)on1
",1.4816200000000002,0.8047591284990001,2.9149946527599138
"Cc1ccc2nc(Cn3cnc4cc(F)ccc4c3=O)cc(=O)n2c1
",1.90022,0.563996300011,2.365040185255733
"CCOc1ccc(C(=O)NNC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1
",0.1786,0.605978400105,3.2778112577120773
"CC[C@@H](CC(N)=[NH2+])[NH+](C)CC
",-2.194,0.328485186413,6.111391853821157
"Cn1ccnc1[C@@](O)(CCNC(=O)N1CCN(Cc2ccccc2)CC1)C(F)(F)F
",2.0875,0.746657730649,2.9486902904707386
"Cc1nc2ccccc2c2c(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)c3ccccc3n12
",3.55922,0.519480627408,2.9110100962000782
"O=C(CCSc1ccccc1)Nc1nc2c(F)cccc2s1
",4.5563,0.666040400146,2.0416481168021416
"COc1ccc2[nH]cc([C@@H](O)C[NH+]3CCC[C@@H](C)C3)c2c1
",1.5247,0.806767525046,4.452652839193964
"Cc1cccc(O[C@H](C)C(=O)N2CCC[C@@H](C(=O)[O-])C2)c1
",0.7508199999999999,0.834115210579,3.1160218564100566
"CC(C)CCO[C@H]1CCN(C(=O)c2csnn2)C1
",1.8153,0.8235023551970001,3.0451365964587858
"CC(C)Cc1cn([C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)nn1
",1.0355,0.897092048502,4.832074334621551
"CSc1nc(N)c2c(n1)N(C)C=NS2(=O)=O
",-0.0525,0.57339690841,3.7919377418957385
"Cc1cc(C)cc(N(Cc2ccccc2C)C2=[NH+][C@H]3CS(=O)(=O)C[C@H]3S2)c1
",1.96746,0.8590833835259999,4.135569966348647
"C[C@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2n1C(F)F
",4.2756,0.471229044988,3.222800742568488
"CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)N2Cc3ccccc3-c3ccccc3C2)cc1
",4.1595,0.559397043833,2.2679783539520493
"O=C(c1c(F)c(F)c(F)c(F)c1F)N1CC[NH+](CCO)CC1
",-0.2849,0.471794186587,3.8662430442793263
"CC(=O)N1CCC[C@H]1[C@H]1CCC[NH+]1CC(=O)Nc1nccs1
",0.1398,0.849858652949,4.594634993530969
"CCCNC(=O)Nc1ccc(SCC)nc1
",2.7251,0.7729488435840001,2.10431155227141
"COCc1nc(C)c(C(=O)N(CCO)Cc2ccccc2)s1
",2.2326200000000003,0.8517586842020001,2.214701520958469
"CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2CC(C)C)cn1
",2.8824,0.83301614918,2.883530776232165
"CCOCCN(C)C(=O)c1cn(Cc2cccnc2)nn1
",0.8299,0.7171355849619999,2.371640543509093
"CCOc1ccc(CNC(=O)c2cn[nH]c2-c2cccc(Cl)c2)cc1
",4.0588,0.6746811791439999,2.0101800823304874
"Cc1sc2[nH]c(SCC(=O)[O-])nc(=O)c2c1C
",0.44344,0.658885389973,3.3645896587636326
"CN1CC(=O)N(Cc2ccc(C(=O)NN)cn2)CC1=O
",-1.5143,0.419799158332,2.5618629282585696
"CNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1ccccc1C
",1.49182,0.919513046047,3.4337625531073304
"O=C1CCCCC1(C(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl
",5.1885,0.525345935399,2.5447518955173027
"Cc1ccc(NC(=O)CCc2ccccc2Cl)nc1
",3.61472,0.901645004648,1.7963438153193891
"CC[N+](CC)(CC)c1ccsc1NC(C)=O
",3.0735,0.779211137566,3.2412472231121967
"Cc1ncc(Cn2cccc2[C@H](C)O)s1
",2.35462,0.86615347214,3.247882343569429
"CCNc1cc(C[NH+]2CCC(C)CC2)ccc1[N+](=O)[O-]
",1.8414,0.642297062399,3.7033630481386903
"CC(C)(F)C(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
",2.2138,0.808084968383,2.34456951103291
"CCOc1ccc(N(Cc2ccccc2C#N)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1
",3.23198,0.7171381214749999,3.5729838784731958
"C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+](Cc2ccco2)Cc2ccccc2O)C1
",2.0748,0.8357646540379999,4.197792803859551
"O=C(NC[C@@H]1CCCO1)c1cccc(CNCc2cccs2)c1
",2.9467,0.812963345813,2.4980790429882145
"Cc1cc(Br)ccc1NC(=O)CSc1n[nH]c(N/N=C/c2c(C)nn(C)c2C)n1
",3.40276,0.267775703784,2.7057247505810533
"C[C@@H](Oc1ccc(Br)cc1)C(=O)N(C)C1CCOCC1
",2.8538,0.8384815118600001,2.6140658443327744
"COc1ccc(NC(=O)c2ccc(C#N)cc2F)c(OC)c1
",2.96688,0.932860626375,1.8502368502510704
"Cc1cccc([C@H](O)c2cccc(C3CC3)c2)c1C
",4.26254,0.82975417487,2.455875671918477
"CCC[NH2+][C@H](C)C(C)(C)C[NH+]1CCC(C)(C)C1
",0.6893,0.6958790816920001,5.904132934529319
"Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)s1
",3.70394,0.5766298572190001,2.5103915390227893
"CCN(C(=O)C[C@H]1CCS(=O)(=O)C1)[C@H](C)Cc1ccc(OC)cc1
",2.2995,0.755709341943,3.0864202755599
"CC(C)CC(=O)N1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
",2.1928,0.865153713311,2.5722547412594032
"N#Cc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
",4.8468800000000005,0.5496459834749999,2.010470973165168
"Cc1ccc2ncc(C(=O)OCc3ncc(Cl)n3C)n2c1
",2.38662,0.6974211639929999,2.7343812997020525
"CN(CC1CC1)C(=O)C1CCC1
",1.6549,0.630854286608,2.026021369100146
"CCCOC[C@H]([NH3+])C1(N(C)C)CCCCC1
",1.288,0.7052047927249999,3.925150147666292
"C[C@H](CNC(=O)N(C)C[C@H]1CCCO1)c1ccc(F)c(F)c1
",2.8887,0.900844850268,3.0281676670003623
"c1cnc(O[C@@H]2CCC[NH2+]C2)nc1
",-0.4188,0.697620223423,4.36846944814712
"CC(=O)Nc1ccc(NC(=O)C[NH+]2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1
",1.7007,0.524368579632,3.280969857448551
"COc1ccc(Cl)cc1[C@H](CC(C)C)NC(=O)c1cccc[n+]1[O-]
",3.4992,0.627081095569,2.9918778329513347
"CC1CCN(C(=O)C2CC[NH+](CCCSCc3ccccc3)CC2)CC1
",2.8633,0.735859306954,3.274802971245037
"COCc1nc(C)cc(Nc2cccc(OC[C@@H]3CCCO3)c2)n1
",3.23282,0.827910402193,2.7834268639203668
"O=C(Cn1c(-c2ccccc2)nc2ccccc2c1=O)NC1CCCCC1
",3.5124,0.755682744084,1.940372505168108
"CCN(CC)CN1C(=O)/C(=N\NC(=O)c2cccs2)c2cc(Br)ccc21
",3.2906,0.69662131022,2.6106334936786237
"COc1cccc([C@H](CO)NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c1
",2.85712,0.632497293776,2.5741737246241834
"C[C@@H](CNC(=O)NC1CCN(c2cccc[nH+]2)CC1)Oc1ccccc1
",2.2362,0.83705371702,3.474108876172493
"C[C@@H](c1cccnc1)N(C)Cc1nnc(-c2ccccc2)n1C
",3.0701,0.717931973802,2.6840631236134715
"COc1ccc2nc(N(Cc3ccccn3)C(=O)COc3ccccc3)sc2c1
",4.3121,0.439379143643,2.1427939712949837
"O=C(Cn1nc2ccccn2c1=O)N1CCC[C@@H]1c1cccc(Cl)c1
",2.5131,0.7231690626489999,2.7553889224806163
"O=C([O-])[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
",-0.5022,0.567001565729,2.9521521996441287
"c1cc(CNc2ccc3c(c2)OCCO3)c2[nH]ncc2c1
",2.9462,0.7675058034350001,2.3165315325200813
"O=C(N[C@@H](c1ccccc1F)C1CCCC1)C1CCOCC1
",3.5998,0.8995835748919999,2.6884889281061155
"O=C(CN1CC[NH+](CCO)CC1)Nc1c(F)cccc1F
",-0.9039,0.692279955945,3.4403826034830183
"Oc1ccccc1/C=N/n1nnnc1Nc1ccccc1
",2.0045,0.717183743201,2.4399004442535084
"Cc1ccccc1C1(C(=O)NC[C@H]2CCC[C@H]2O)CCCCC1
",3.47412,0.8740567313590001,3.1051356361521085
"Cc1ccccc1OCCCN(C)C(=O)c1cccc2ccccc12
",4.68932,0.5854077575159999,1.845132005407411
"CCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1
",3.6055,0.8368116582999999,2.4861517200681917
"CC(C)[C@H]1CCCCN1C(=O)NCC1([NH+]2CCCCC2)CCN(C)CC1
",1.7397,0.8027030961920001,4.287756884707344
"N#C/C(=C\c1ccc(N2CCOCC2)o1)c1cccc(F)c1
",3.3194800000000004,0.801083884288,2.5112685494944493
"CC[C@@H](NC(=O)Nc1ccc2ccn(CCOC)c2c1)[C@@H]1CCCO1
",3.3668,0.793163995972,3.2509845119423293
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)N[C@H]3CCC[C@H](C)C3)C2)c1
",2.985,0.827203715544,3.430294882861629
"CNC(=O)c1ccc(I)c(C)c1
",1.95922,0.784150925439,1.9456401191001456
"CCOC(=O)CCNC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1
",3.4389,0.725444977889,2.3031273523549705
"O=C(Cc1ccc(NC(=O)c2cc3nc([O-])[nH]c(=O)n3c2)cc1)NCc1ccco1
",0.8004,0.438940689432,2.8274098109135033
"C[C@H]1CCN(C(=O)NCc2csc(CCc3ccccc3)n2)C[C@H]1O
",2.8406,0.8565834634139999,3.072244127326944
"COc1ccc(CC(=O)N2CCC[C@@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cc1
",4.2415,0.570866882246,2.746609379475373
"Cn1c(SCC(=O)Nc2cccc(I)c2)nc2sc3c(c2c1=O)CCC3
",3.8191,0.327984376122,2.379984790918962
"CCCCOCCOc1nc(Cl)ncc1C
",2.6339200000000003,0.544612787716,2.4418592445791014
"O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2O)CC1
",2.863,0.626604454864,2.124975394181096
"CCN[C@@H](C#N)CS[C@H](C)CCO
",0.99218,0.655440303644,3.7817461026975887
"CC[NH2+][C@H]1CCCC[C@H]1COC(C)C
",1.5535,0.7223417784720001,4.435123033055458
"CCCNC(=O)[C@@H](CC)N(c1ccccc1)S(C)(=O)=O
",1.7574,0.8400238325370001,2.554147071439001
"CC(C)NC(=O)[C@H]1CCC[C@@H]([NH2+][C@@H](C)c2ccc([N+](=O)[O-])cc2)C1
",2.3026,0.6187991546280001,4.004681603171393
"CCCc1ncc(C(=O)NNc2cc(C)ccn2)s1
",2.55592,0.8219467502050001,2.5581027896783635
"CCC(CC)[C@H]([NH3+])c1ccncc1
",1.8008,0.757235771044,3.616258205543568
"O=C(NC1CC1)c1ccc(NC(=O)[C@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)cc1
",3.1377,0.739291254764,2.42644348780847
"Cn1cccc1[C@@H](CNC(=O)C(=O)NCc1ccco1)N1CCOCC1
",0.424,0.74487398928,2.9706457911522506
"CC(=O)c1c(C)[nH]c(C(=O)N2CCC(CN(C)C(=O)OC(C)(C)C)CC2)c1C
",3.55324,0.776818454016,2.5059501642052826
"CN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
",5.0651,0.62138255086,1.9648152330930824
"CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](Sc1ccccc1)/C2=N\O
",4.1686,0.426350005123,3.2748778181824814
"Cc1nc(OCC(=O)NCc2ccc(N(C)C)cc2)c2c(-c3ccccc3)noc2n1
",3.35442,0.483539467219,2.4274459680794926
"Cc1ccc(NC(=O)N[C@@H]2C[C@H]2C)cc1S(=O)(=O)N1CCCCC1
",2.69952,0.87140979405,2.80801188395151
"C[C@H](NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(N2CCC(O)CC2)cc1
",-0.119,0.717983885898,4.872365311417181
"C[C@H]1c2cc3c(cc2C2(CCCC2)C[NH+]1Cc1nc(C2CC2)no1)OCCO3
",2.6897,0.88064752832,4.794499332248269
"Cc1ccc(NC(=O)N(Cc2ccccc2)C[C@@H](O)c2ccco2)c(F)c1
",4.49482,0.64410464856,2.659162898891246
"CC(C)C[C@@H](NC(=O)C[C@@H]1C[NH2+]CCO1)C(=O)N(C)C
",-1.0422,0.6882965629860001,4.192309327567379
"C[C@H](NC(=O)N1CCC[C@@H]1C[NH+]1CCC[C@@H]1CO)c1nc(C(C)(C)C)no1
",0.6417,0.709471238083,4.86938596784174
"C[C@H]1CCC[C@@H](C(=O)N(CC(=O)N2CCCC2)C[C@@H]2CCCO2)C1
",2.4427,0.7744765709170001,3.2714322568655243
"Cc1cccc(NC(=O)NCC(=O)N2C[C@@H](C)OC[C@@H]2C)c1
",1.75232,0.9002676943529999,2.9188443378704765
"O=C(CCc1cc[nH+]c(N2CCOCC2)c1)NCc1ccco1
",1.1793,0.8795150804530001,3.1565035738788123
"Clc1cccc(-n2nnnc2[C@H](c2ccccc2Cl)N2CCOCC2)c1
",3.3907,0.6702991707779999,2.743073855929577
"COCc1nc(CNc2cnc3c(c2)COCC3)cs1
",2.3693,0.916938919692,2.7940008019103413
"Clc1ccc(CNC2CC[NH+](C[C@H]3CCOC3)CC2)cc1Cl
",2.1668,0.859014948829,3.9444886877215
"CC1(C)CCC[C@@H](C[NH+](CCO)C2CCCC2)[C@@H]1O
",0.9934,0.7074772700699999,4.9753084961034375
"Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H](OCCC(C)C)C1
",1.94292,0.8071378606849999,3.125473853508576
"CC[C@H](N[C@@H](c1ccccn1)c1ccccc1OC)c1ccc(Cl)cc1
",5.5739,0.577547686017,2.8547506113831917
"Cc1ccc(CN2CCCn3nc(C(=O)NCc4ccccc4Br)cc3C2=O)cc1
",3.93012,0.597844967251,2.349118576566456
"CON(C)C(=O)C[NH+](C)[C@H]1C[C@](C)(OC)C1(C)C
",-0.2755,0.714806831579,5.1422727383991935
"CC[C@@H](CO)[NH+]1CCN([C@@H](C)c2cc(F)ccc2F)CC1
",0.9972,0.860810081708,4.458824243677963
"Cc1ccc(OC(F)F)c([C@@H](C)[NH2+][C@@H]2CCN(c3ccccn3)C2)c1
",2.89472,0.8656885543449999,3.849872648453705
"CCCOc1ccc(/C=C(/C#N)c2ccccn2)cc1OCC
",4.33328,0.684408500537,2.220106206540267
"CCO[C@@H](C)C(=O)N(C)[C@@H](C)Cc1ccsc1
",2.5625,0.7799474927940001,3.3083615632918613
"CCOCCn1/c(=N/C(C)=O)sc2cc(F)ccc21
",2.3256,0.808851934523,2.406189146717552
"Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1
",4.67762,0.637553681156,2.314546604072856
"COC(=O)C[C@@H](NC(=O)c1ccc(N2CCOCC2)nc1)c1ccccc1Cl
",2.6058,0.7444639122419999,2.649102923274329
"C[C@@H]1CSCCN1C(=O)COCC[NH3+]
",-0.7912,0.659431107049,3.9315363193333903
"CC(C)c1cc(CNC(=O)N[C@H](C)c2nc(Cc3ccccc3)no2)on1
",3.3322,0.6495109562070001,2.966662599190947
"Cn1nc2c(cc1=O)C[NH+](CCSc1ccccc1)CC2
",0.5136,0.853576869578,4.092434711528073
"C[C@@H](CO)NC(=O)NCC1(c2ccc(Cl)cc2Cl)CCC1
",3.0951,0.766701399823,2.8538673391248075
"O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1ccc2c(c1)OCO2
",2.6348,0.467236510319,2.5198394601535377
"O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(Cl)c1
",5.4141,0.4157663455390001,2.1491978223553314
"CNS(=O)(=O)c1cc(C(=O)N2CCCC[C@H]2C[NH+](C)C)c(C)o1
",-0.36468,0.791561534733,3.9190835386822735
"CCOC(=O)c1c(NC(=O)c2noc3c2C[C@@H](C)CC3)sc2c1CCCC2
",4.1687,0.764274823794,3.0530248369531834
"Cc1cc(NC(=O)C=C(C2CC2)C2CC2)n(C)n1
",2.41342,0.828095189347,2.7947152690060437
"CC[C@@H](C#N)Oc1cccc(CNC(=O)N2CC[NH+](CC3CC3)CC2)c1
",1.1876799999999998,0.779581845573,4.012789109239568
"CCCCCOc1ccc(N)c(OCC)n1
",2.6315,0.720871411448,2.1213730907329467
"COc1c(Cl)cccc1NC(=O)c1cnc([C@@H]2CCCO2)s1
",3.9089,0.887383825378,2.9545692852489736
"Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(C(=O)c2ccsc2)CC1
",2.95302,0.6058691972510001,2.191648878294009
"CC(C)C[NH+]1CCC[C@H]1CNC(=O)[C@H]1CCO[C@H]1C
",0.2309,0.768612104472,5.246772287699499
"CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(F)cc1F
",5.1867,0.712622855456,2.9616617490026176
"C/C([O-])=C\C(=O)c1c(Cl)ccc(F)c1Cl
",2.5793,0.348163860048,3.062337852531728
"CC(C)CCN(C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",2.9777,0.854067623798,2.7630959208162693
"COC(=O)c1ccc(C[NH+](C)Cc2ccccc2)o1
",1.2811,0.833142148185,3.5086904759823376
"CC[C@H](NC(=O)C[NH+](C)Cc1ccccc1)c1c(C)nn(C)c1C
",1.31914,0.813881969197,3.950397198636824
"COc1ccc(C(C)=O)c(OCC(=O)N2[C@@H](C)CCC[C@H]2C)c1
",3.0661,0.773512234851,2.848043927860399
"CCNC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c(C)c1
",1.3484200000000002,0.638052805637,2.948796126967085
"CCC1(CNC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)c(F)c2)CCC1
",3.1697,0.8102822651530001,2.943274096063224
"CC(C)[C@H](C)Nn1cccc1
",2.0761,0.704328505175,3.512144945678126
"CCOC(=O)c1cc2c(N)c(C(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)sc2nc1C
",2.78612,0.53276308427,3.2435235860032803
"C#CCn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3
",2.8144,0.664591600001,2.540156874079045
"Cc1cc(C[NH+](C[C@H](C)O)C(C)C)c(C)o1
",1.07054,0.798526990769,4.6418020807843465
"CCOc1ccc(C(=O)Nc2cccc(O[C@@H](C)CC)c2)cc1
",4.5149,0.7817943023459999,2.1470920746624245
"CCC(=O)N1CCC[C@H](C(=O)Oc2cccc(C(=O)N(C)C)c2)C1
",1.9424,0.627738180097,2.5648981126716155
"COc1ccc(OCn2ccc(C(=O)NN)n2)cc1
",0.5317,0.474917910296,2.0892104819860537
"Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C(N)=O)C(C)C)cn2)n1
",1.12384,0.873846171523,2.681922992776567
"N#C[C@@H](NC(=O)CC1CCC1)c1ccccc1F
",2.69678,0.883688643523,2.6708132661420425
"CC[C@@H](CO)[NH+](Cc1cccnc1)Cc1ccccn1
",0.8326,0.79735097281,4.144130901395851
"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)N[C@H]1CCS(=O)(=O)C1
",0.4836,0.7081031613169999,3.2027099095137888
"CCc1nccn1-c1cncc([C@H]2CCCN2C(=O)c2scnc2C)n1
",2.96692,0.700666658216,3.410964560383019
"Cc1nonc1NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1
",1.79782,0.930844433973,2.651452262869244
"O=C(NCc1ccc(F)cc1)[C@H]1C=C[C@@H]([C@@H]2CCCN2Cc2[nH]cc[nH+]2)S1
",2.2889,0.749250085522,4.6829948105900785
"O=[N+]([O-])c1nc(Br)nn1C(c1ccccc1)c1ccccc1
",3.5865,0.514095420897,2.5224288516922506
"CC(=O)c1c(C)[nH]c(C(=O)OCc2nc3ccccc3nc2C)c1C
",3.44276,0.5698641026569999,2.3390064201231304
"Cc1ccc(C2=C3C(=O)N=C(CN(C)CCOc4ccccc4)N=C3SC2)s1
",3.90492,0.670420412941,3.238580194235313
"Cc1nc(CCNC(=O)[C@H]2CC(=O)OC23CCCC3)cc(=O)[nH]1
",0.61292,0.806761885476,3.903241299427936
"COc1ccccc1N1CCN(C(=O)N[C@@H]2CCc3c(O)cccc32)CC1
",2.9199,0.867932833732,2.6262124647100418
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cn1
",1.8777,0.898662307135,2.6968392642958254
"CC[C@@H](C)N(C)C(=O)Nc1ccc(CC(=O)NC)cc1
",2.2373,0.868862465623,2.4692009175928487
"O=C(Nc1cc(F)ccc1F)C(=O)N1CCO[C@@H](c2cccc(F)c2)C1
",2.6425,0.830986349219,2.7456977869372867
"C=CCc1ccccc1OC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1
",3.9344,0.448032335839,2.7254273840190777
"C[C@H]1CCc2ccccc2N1C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",1.5409,0.769348155942,4.1582755981837485
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)o1
",2.91012,0.655918842348,3.5621403822589235
"Cc1nc(S(=O)(=O)CC(=O)NCc2ccccc2F)n(CC(C)C)c1C
",2.3851400000000003,0.7988590626279999,2.539238280672452
"Nc1cc(F)c(S(=O)(=O)Cc2nccs2)c(F)c1
",1.9774,0.881904428046,2.729731595536656
"CC[C@H](C)NC(=O)N1CCc2c(cccc2NC(C)=O)C1
",2.5112,0.8966669773029999,2.6100668505027222
"COc1ccc(-c2cc(N(C)C(=O)[C@@H]3C[C@@H]3c3ccccc3)n[nH]2)cc1
",3.8518,0.738353474589,3.1066859959985784
"CC(C)Oc1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1
",2.0147,0.908702486881,3.0210877746381817
"CC[C@@H](CS)CSc1nc(C)n[nH]1
",2.16122,0.58842342641,3.998596667082032
"C[C@H]1C[NH+](CC[C@@H]2CCC[NH2+]C2)C[C@@H]1C
",-0.4794,0.65520213908,6.4056444484780535
"N#C[C@@H](C(=O)Cc1coc(-c2ccc(F)cc2)n1)c1ccc(F)cn1
",3.4337800000000005,0.696517512474,3.1219066364567807
"COc1ccc(O)c([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1
",4.3899,0.54255607835,2.8037345846745167
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1cc(C(C)C)on1
",3.0414,0.6485384505089999,3.2400365102779807
"Cc1cc(NC(=O)N[C@@]2(C)CCOC2)c2ncccc2c1
",2.84372,0.885144627448,3.0776743836592204
"COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1OCCO
",2.3558,0.789511816372,2.0575970649957096
"COc1ccc(CN(C)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1OC
",2.6024,0.700724193527,3.039425684748277
"Cc1nn(C)cc1C[NH+]1CCC[C@@H]1C(=O)N1CCSCC1
",-0.14878,0.8713039171160001,4.646823819274778
"O=C(c1cccnc1)N1CCc2nc(C3CCN(C(=O)C4CCCCC4)CC3)[nH]c(=O)c2C1
",2.6497,0.773912066056,2.6937434492442733
"O=C(Cn1nc2c(cc1=O)CCCCC2)NC[C@H]1C[C@@H]2C=C[C@H]1C2
",1.8406,0.6823594340160001,4.323882441374642
"CCC[C@@H](C)N1CC2(CCN(C(=O)CCN3CCCCC3=O)CC2)OC1=O
",2.391,0.710790065536,3.6369671239196535
"CNC(=O)c1ccc(OCC(=O)N2CCC[C@H]2c2cccs2)cc1
",2.8502,0.9006839106389999,2.493704436782286
"CC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)[C@@H]1CCCS1
",4.0068,0.841453753909,2.8386758109261585
"C[C@H]1CCC[NH+](C[C@@H](C)NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)C1
",0.9259,0.632578196107,4.373626825469314
"CC(C)SCc1cccc(NC(=O)C(=O)N[C@H]2CCc3ccccc32)c1
",4.0704,0.753481293838,2.6924928514433097
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)OC[C@H]1CC=CCC1
",2.0901,0.558311888465,3.370127548088337
"CSCC[C@@H](C)N(C)C(=O)c1cnc(Oc2ccccc2)cn1
",3.4825,0.7601230360789999,2.8837053291002928
"COc1ccc(C[NH+](C)CC(=O)NC2CCC3(CC2)OCCO3)cc1
",0.5118,0.801477313611,4.126770839553822
"C[C@@H]1C[C@@H](NC(=O)CSCC(F)(F)F)C(=O)N1c1ccccc1
",2.5921,0.889240439867,3.2914021696186406
"C#Cc1cccc(NC(=O)CCCn2ccnn2)c1
",1.6783,0.832444666398,2.3909071253427
"C[C@@H](NC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)c1cccc(F)c1F
",3.5341,0.8410956853460001,2.9353481712427474
"Cc1cc(CN(C)[C@H]2CCC[NH2+]C2)c2ccccc2n1
",1.70082,0.927927140144,3.6509979114036346
"Cc1cc(C)c2cc(C(=O)N(C[C@H]3CCCO3)c3ccncc3)[nH]c2c1
",4.00554,0.746815536892,2.9995177911522504
"C[C@@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1
",3.0283,0.54559437484,3.462328288775142
"C[C@@H]1CCC[C@@H](NC(=O)Cn2ccnc2)C1
",1.578,0.849548463694,2.9940772360638523
"CCC(=O)Nc1ccc2c(c1)ncn2C
",1.9218,0.8149128105910001,2.0063056462764437
"CN(C(=O)C[C@@H]1CSCC[NH2+]1)C1(CC(=O)[O-])CCCCC1
",-0.6434,0.763220212373,4.801632480139012
"NC(=O)C[NH+]1CCC(C(=O)N2CCC[C@](CO)(CC3CC3)C2)CC1
",-0.8322,0.618229894391,4.3630683662985845
"NS(=O)(=O)c1cc(C(=O)N/N=C2/C(=O)Nc3ccccc32)ccc1Cl
",1.0736,0.698464068406,2.4234980589191166
"CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)sc1C
",3.90172,0.7659511361470001,2.153739245226415
"Cc1ccc(OC2CCN(CN3C(=O)[C@@H]4CC[C@H]3C4)CC2)cc1C
",3.11504,0.8402337971080001,3.893638151508013
"COc1ccc([C@@H](C)NC(=O)N2CCC[C@H](O)C2)cc1Br
",2.685,0.870852995039,2.8309749068079366
"CC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O
",-0.9909,0.596727125154,3.3369978716264983
"Cc1ccc(NS(=O)(=O)CC2CCC2)c(O)c1
",2.24242,0.8127521215219999,2.2132307958873785
"CN1CCc2nc(NC(=O)[C@H]3CSc4ccccc4O3)sc2C1
",2.6228,0.902182133155,3.167349847337509
"CC[C@@H]([NH2+]C[C@@H]1CCCN(c2ncccn2)C1)c1cc(F)ccc1F
",2.6859,0.8701896288140001,3.8800479734807904
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc[nH]c1=O
",2.0173,0.688519308781,2.442719282475045
"COC(=O)CC[NH+]1CCCC1
",-0.7718,0.571578186114,4.57024003853048
"C[C@H](O)CN1CCN(C(=O)CCOc2cccc(Cl)c2)CC1
",1.6339,0.870475394481,2.450362160116041
"Cc1cc(NC(=O)[C@H](C)SCCn2c(=O)oc3cccnc32)no1
",2.04632,0.730201387148,3.136207141877703
"CC(C)CN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccccc1
",4.2779,0.743904297871,2.61366584555754
"CCCCCC(C)(C)CNC(=O)c1cc(C)ccc1N
",3.91352,0.566226508151,2.1598875902632315
"N#Cc1cccc(OCCCBr)c1
",2.72208,0.595465567051,2.0296842406533155
"Cc1cccc(F)c1C(=O)NC1CCCCCCC1
",3.97682,0.829037648669,1.8404181742937469
"CC[C@@H](CSC)N(C)C(=O)C[C@@H]1OCCc2ccccc21
",3.2905,0.79364881029,3.501945279509459
"COc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCc1ccccc1Cl
",4.5009,0.57627634172,2.4165114599827633
"CCCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C
",3.2044200000000003,0.8260542483040001,1.936331153588668
"O=C(Nc1ccc(Cl)cc1OC(F)(F)F)c1c(F)cccc1F
",4.7691,0.773295493493,2.076596844934132
"COC(C)(C)C(=O)Cc1csc(C)n1
",1.98812,0.771488096705,2.6616722696838213
"CCc1ccc(N)cc1S(=O)(=O)NCC(=O)N(C)C
",0.1977,0.774687691025,2.284896943524517
"C[C@@H]([NH2+]CC(=O)NCCc1c[nH]c2ccccc12)c1ccc(F)cc1
",2.2903,0.608207796787,3.230540845557539
"CN[C@]1(C(=O)OC)CCC[C@@H]1CC[NH+](C)C1CCCCC1
",1.1552,0.7321750729530001,4.821441157316518
"COc1ccccc1O[C@H](C)CNC(=O)c1ccon1
",1.8805,0.877140046325,2.6503249391852908
"Cc1csc2c(N3CC[C@H]4CC[C@@H](C3)[NH2+]4)ncnc12
",1.3042200000000002,0.862850564052,5.246727033517429
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCCSC[C@@H]1C[NH+]1CCCCC1
",1.6113,0.656735738037,3.935767768634461
"COC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)N(C)c1ccccc12
",1.89,0.760050060086,3.6521707636596434
"Nc1cccc(C(=O)c2ccc(F)c(Br)c2)c1
",3.4014,0.667538163609,1.89806985516298
"COc1ccccc1-n1cnnc1SCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C
",3.3089,0.771992032366,3.2156551739219204
"O=C1CC[C@@]2(CCCO2)CCN1Cc1cc(F)ccc1C(F)(F)F
",3.9062,0.735786307115,3.558741356850549
"Cc1ccc(C2=N/C(=C\c3cnn(-c4ccccc4)n3)C(=O)O2)cc1
",2.92022,0.542053612066,2.482686009622375
"CCN(CCC#N)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.44008,0.832051863327,2.1090052494549987
"COCC1CC[NH+](Cc2c[nH]c(C(=O)OC)c2)CC1
",0.2426,0.7698718122229999,3.982289969165544
"CCC[C@@H]1C[C@H]1NC(=O)N1CCCCCC1
",2.7606,0.780831688296,2.9597989751942877
"COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\[C@@H]4C=CC=N4)c(=O)n32)c(OC)c1
",1.8023,0.739594436615,3.8402979678445366
"Cc1cc(Cl)c(S(=O)(=O)N[C@H]2C[NH+]3CCC2CC3)cc1N
",0.18602,0.709768096174,4.967368163403687
"Cn1cc(C(=O)Nc2cccc(OC(F)F)c2)c(C(C)(C)C)n1
",3.5713,0.912803847158,2.3306023039912027
"C[C@@H]1CCCC[NH+]1CCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1
",1.1166,0.6963249373970001,4.036929417423886
"C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)N(C)Cc1ccsc1
",1.5631,0.693040577403,3.9696499793665616
"C=C(C)C[C@H]([NH2+]CCC)[C@H]1CN(C)CCO1
",0.6252,0.6867077206059999,4.832756576288842
"O=C(NCCCn1nc2ccccn2c1=O)Nc1ccc(F)cc1F
",1.986,0.6964709732909999,2.2648934896977693
"O[C@@H](C[C@@H]1CCCCCN1c1nc(C(F)F)nc2ccccc12)c1ccco1
",5.0331,0.637648081522,3.4700814187189484
"CN(C(=O)c1cc(=O)[nH]c2ccc(Br)cc12)c1ccccc1
",3.5672,0.743987519247,2.1054084688492867
"Cc1noc(CO/N=C(/N)[C@H]2CCOC2)n1
",0.20332,0.458578192418,3.4984324827225404
"CC(C)c1n[nH]c(C(=O)Nc2ccccn2)c1Br
",2.9429,0.907127891722,2.5588394259919163
"COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2ccccc2Cl)C3)c1
",3.7486,0.548461480597,2.9429063949425025
"c1cnc2ncc(CN3CCO[C@@H](c4nccs4)C3)n2c1
",1.7593,0.743101653168,3.434878559483397
"O=C(NCc1nnc2n1CCN(C/C(Cl)=C/c1ccccc1)CC2)[C@@H]1CCOC1
",2.0688,0.7849349878409999,3.1913640105401324
"Cc1sc2ccccc2c1S(=O)(=O)N(CCC#N)CC1CC1
",3.5241,0.7929873958570001,2.6166986409194166
"CO[C@@]1(C)C[C@@H](N(C)C(=O)c2cnc3c(C)cccn3c2=O)C1(C)C
",2.27852,0.859254814002,3.741931182436015
"CC[C@H](OC(=O)c1cc(C)nn1C)c1cc(C)ccc1OC
",3.35364,0.779904482447,2.8203741204138066
"CCN1C[C@@H](CN(C)Cc2ccc(C(=O)OC)cc2)Oc2ccccc21
",3.1925,0.734481122316,2.6260556373060964
"O=C(N/N=C/c1ccccc1O)[C@H]1C=C(c2ccc(F)cc2)N=N1
",2.8569,0.6641112744,3.2951800220665675
"COc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Br)c(O)c(OC)c1
",3.1226,0.465062755041,2.703746021921482
"Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1
",2.67794,0.892275360352,2.162962968240107
"O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)CCC2
",3.1416,0.654004763426,3.244948729236423
"CCOC(=O)c1[nH]c(=O)[nH]c1C[NH+]1CC[C@@]2(O)CCCC[C@H]2C1
",-0.4104,0.58703639425,4.783426388185331
"COc1ccc(-c2onc(C)c2C(=O)NCCc2cccc(Cl)c2)cc1
",4.28452,0.673985818748,2.046687285721457
"O=C(NCc1cc(F)cc(Br)c1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",1.3926,0.82693742037,4.604942023571548
"O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1cccnc1N1CCCC1
",3.8134,0.8045837890690001,2.3789026666138824
"O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",3.7332,0.50258187168,2.993701847987616
"O=C(CCc1nc(C2CCCC2)no1)c1ccc(F)c(F)c1
",3.8209,0.763614618783,2.2621343461977457
"C1=C(C[NH+]2CCC[C@H]2C2CCCC2)COCC1
",1.5706,0.741123443374,4.9570272331718535
"C[C@@H](Oc1ccccc1C#N)C(=O)NC1CC[NH+](C)CC1
",0.11888,0.848682618351,3.7490431711429237
"CN(C)c1ncc(-c2nccn2Cc2ccc(S(N)(=O)=O)cc2)cn1
",1.1018,0.7414236292640001,2.462448379033784
"CCc1nsc(NC[C@H](CC(C)C)C(=O)[O-])n1
",0.9246,0.796414469898,3.693480355101052
"CC(C)(CNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)c1ccccc1
",4.3872,0.692395134217,2.7200024055384446
"CCN(C(=O)[C@@H](C)[S@](=O)c1ccc(OC)c(OC)c1)C1CCCCC1
",3.3811,0.7268760381749999,3.2425395286647367
"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1cc(C)nc2onc(C)c12
",3.88044,0.834200168127,3.3671117506625974
"C[C@H](NC(=O)N[C@H](C)[C@@H](C)CO)c1cccc(N2CCCC2)c1
",2.6639,0.7522541794850001,3.1647108186587047
"CNC(=O)c1cccc(CCNCc2ccc(OC)c(F)c2)c1
",2.5262,0.770684264511,1.85965764279632
"OC[C@]1([NH2+]C2CC2)CC[C@H](Oc2cc(F)cc(F)c2)C1
",1.3530000000000002,0.8665644734260001,4.385913906321959
"CCC[NH+]1CCCN(C(=O)N[C@H](c2ccccn2)C(C)C)CC1
",1.4889,0.8722029417899999,4.311135829804609
"O[C@@H]1Nc2ccccc2[C@H]1O
",0.4639,0.515153360475,3.326965249780038
"C[C@H](SCCn1cc[nH+]c1)c1nc(-c2cccs2)no1
",2.9081,0.6964569797939999,4.286017041017447
"O=C(CCOc1ccc(F)cc1)NCc1csc(C2CC2)n1
",3.2449,0.8382062698010001,2.11252115938456
"CCOc1ccc(C2=CCN(C(=O)c3ccccc3F)CC2)cc1
",4.1539,0.812187026135,2.0003465163645995
"CC(C)c1ccc(COc2ccc(C(=O)N3CCOCC3)cc2)cc1
",3.8614,0.803639231055,1.77987431309972
"CC(C)C[C@H](NS(C)(=O)=O)C(=O)NC[C@H]1Cc2ccccc2O1
",1.0702,0.7879784849179999,3.0170856861021584
"CC(=O)C[C@@H](C)C(=O)c1ccc(C2CC2)cc1
",3.3619,0.712966694499,2.462205104264932
"Cn1cc([C@@H](O)[C@@]2(C#N)CCOC2)cn1
",0.38378,0.777496249417,4.230851559404767
"COC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])[C@H]1CCN(c2ccccc2Br)C1=O
",1.7363,0.368615733222,3.3041191462867374
"O=C(CCc1nc(-c2ccccc2F)no1)N1CCC(c2cc(=O)[nH]cn2)CC1
",2.2978,0.709477536642,2.682402284158588
"COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1
",2.6057,0.485169249856,2.1164680563761986
"CC1(c2nnc(CCl)s2)CCCC1
",3.1086,0.7013576038429999,3.1970983778674533
"CC(C)Cn1cc(NC(=O)c2sc3ccccc3c2Cl)cn1
",4.6595,0.720996136838,2.2465365085515216
"COc1cc(NC(=O)Cc2cccc(F)c2F)c(OC)cc1Cl
",3.8166,0.871400582688,1.9763112015452613
"C[C@H]1CC([NH+]2CCC[C@H](CNC(=O)C(C)(C)C)C2)C[C@H](C)C1
",2.2683,0.8254022853949999,4.884477978575091
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCNC(=O)C(C)(C)C
",3.5059,0.718010669119,3.3219280081290705
"Cc1ccc(-c2csc(NC(=O)c3ccc(F)c(F)c3)n2)cc1C
",4.95744,0.698822644505,1.9282819429107985
"C[n+]1ccccc1/C=C/c1cn(Cc2ccccc2F)c2ccccc12
",4.8236,0.449122267005,2.464948720232892
"c1ccc2nc(NC[C@@H]3CN4CCCC[C@@H]4CO3)cnc2c1
",2.295,0.943625981729,3.1631311084769176
"COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1
",2.2622,0.7136817906020001,2.7035427885077703
"Cc1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)CC(C)C)cc1
",3.61082,0.858638673431,2.523867899154141
"CCCOc1ncnc(O[C@H]2C[C@H](C)CC(C)(C)C2)c1N
",3.4412,0.8812506885700001,3.5063473206010385
"O=C(c1cccc(OC(F)(F)F)c1)[C@H]1C[NH+]2CCN1CC2
",0.3506,0.836630596517,4.810467124874711
"CN(Cc1cccc(Br)c1)C[C@@H]1[C@H]([NH3+])C(C)(C)OC1(C)C
",2.695,0.897279453611,3.975055742351701
"O=C(N(Cc1ccccc1)C1CC1)C1(c2cccc(F)c2)CC1
",4.0485,0.7860784312100001,2.1562379978259045
"Cc1cncnc1C1CCN(C(=O)C[NH3+])CC1
",-0.26708000000000004,0.7930457488429999,3.0905310049174797
"Cc1cc(=O)n2c(n1)NC(Nc1ccccc1Cl)=[NH+][C@H]2c1ccc(Cl)cc1
",2.37962,0.617176604938,3.68713912266747
"CC(=O)Nc1ccc(NC(=O)C(=O)N[C@H](C)c2cc(C)sc2C)cc1
",3.13924,0.723139752642,2.574510415693286
"CCOC(=O)C(C)(C)NC(=O)c1cc(F)cc2[nH]cnc12
",1.7735,0.8476213518440001,2.6081658876386467
"O=C1N=C([O-])/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)N1Cc1ccccc1
",3.944,0.533197409488,2.7580720015139253
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(C(=O)N2CCOCC2)CC1
",1.4091,0.77461152053,3.9606820018142015
"CCC[C@H](C)N1C[C@H](c2nc(-c3cnccn3)no2)CC1=O
",2.0311,0.8437474760879999,3.3946912483370597
"COC(=O)CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
",1.6175,0.8142351218639999,2.1729786336947683
"CN(C)c1ccc(NC(=O)CCCc2nc(C(C)(C)C)no2)cc1
",3.3945,0.8614093191240001,2.2077789578361724
"CC(C)(C)OC(=O)[C@@H]1c2nc3ccccc3nc2N(CCC2=c3ccccc3=[NH+]C2)[C@@H]1[NH3+]
",-0.6021,0.560404128692,4.6039487375191905
"C[C@H](SC1CCCC1)C(=O)N[C@@H](C)c1ccc(F)cc1
",4.0672,0.8543516901899999,2.8719803898384435
"Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)Cn3cnccc3=O)n2)n1
",-0.58106,0.6469089141250001,2.6037879051578603
"Cc1cc(C)c(C(=O)N(CCC(F)(F)F)CC2CC2)o1
",3.70104,0.804775625122,2.7643779144045
"CC(=O)N(C)c1cccc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
",3.1039,0.342668190709,2.3928724797275964
"Cc1nn(-c2ccc(F)cc2)c2[nH]nc(NC(=O)Cn3ccnc3)c12
",2.03132,0.597668990938,2.7265608515612585
"Cc1ccc(C(=O)NCc2ncc[nH]2)cc1S(=O)(=O)NC1CCCC1
",1.86902,0.734208382421,2.295581247010878
"O=C(CS[C@@H]1NN=C(c2ccccc2)N1c1ccccc1)C1=NC=CC1
",3.4023,0.8385624140719999,3.6258989939494515
"NS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCOC2)c1
",0.4904,0.861972995477,2.4882587014756314
"Cc1ccc(F)c(NC(=S)NNC(=O)Cc2nc3nc(C)cc(C)n3n2)c1
",1.7489599999999998,0.468864039115,2.5608933464534065
"COC(=O)C1=C(C)C(C(=O)NCCC(=O)Nc2cccc(C)n2)=N[C@@H]1C
",1.16742,0.75119317116,3.184030285193419
"O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1c1ccc(O)cc1
",4.1277,0.51322036351,2.6080955825460634
"CC(C)NC(=O)N1CCC[C@H]1C(=O)NCc1ccnc(OCC(F)F)c1
",1.9241,0.7727215439480001,2.9606479449984033
"C#CCN(C(=O)NCCCn1cccn1)[C@@H]1CCS(=O)(=O)C1
",0.1051,0.610166139649,3.2962303983294414
"Cc1ccccc1C[C@H](C)[NH2+]C[C@H](C)c1nc(-c2ccccc2)no1
",3.34312,0.706491257809,3.5763998965577137
"COC(=O)c1sc2nc(C)nc(N[C@H](C)c3ccc(C#N)cc3)c2c1C
",4.13952,0.6715277097769999,2.868047944998404
"C=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O
",1.6245,0.6873511410590001,2.4772778883976603
"Nc1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)n[nH]1
",1.4187,0.8801862717110001,2.8516969328526542
"CCCCN(C(=O)N[C@H](C)c1cn(C)nc1C)[C@@H](C)c1ccccc1
",4.362419999999998,0.7782147821969999,3.0368378564239347
"c1ccc(-n2cc(CNc3ccc4nnc(C5CC5)n4n3)nn2)cc1
",2.1945,0.604618730516,2.5805934399188466
"C[C@H]1Oc2c(C(=O)NCc3ccc4c(c3)OCO4)cccc2[C@H]1C
",3.2297,0.926447492821,2.98605755132761
"COc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1
",3.3141,0.642760780691,2.0849544364353707
"CCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(C(=O)[O-])cc1
",2.8932,0.420734004228,3.026565718195417
"CNC(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1
",1.5301,0.8901200657289999,1.9182723900227965
"Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4Cl)C3=O)c2C)no1
",4.34726,0.419022863936,3.1107937257821385
"C[C@H](c1ccc(F)cc1)[NH+](C)C1CCSCC1
",2.297,0.868463161736,4.247596972990859
"Cc1cccc(C)c1NC(=S)N(Cc1cccc(Cl)c1)Cc1ccco1
",5.94904,0.543876806005,2.174099967634138
"CC(=O)N1CCN(C(=O)[C@H]2Cc3ccccc3CN2C(=O)CC(C)C)CC1
",1.6767,0.818782151959,2.7183047250650727
"CC(C)(NC(=O)CN1CCCCCCC1=O)c1cccc(F)c1
",2.9697,0.918034507834,2.2468289556661407
"Cc1nc2cc(NC(=O)CSc3nncn3-c3ccc(C)c(Cl)c3)ccc2o1
",4.40954,0.466723944914,2.4191200446626624
"CCCc1cc(C(=O)Nc2ccc(Br)cn2)cs1
",4.1104,0.884340380555,2.2818570549511907
"O=C(Nc1ccccc1)N[C@@H](CO)[C@@H](O)c1cccc([N+](=O)[O-])c1
",1.8108,0.477739599579,2.7916190648303303
"CCCCNC(=O)c1ccc(N(CC)CC)cc1
",3.0627,0.7432965272900001,1.7153261952226837
"CC[C@H](C)[NH+]1CCN(c2nc(Br)cn3ccnc23)CC1
",0.9952,0.919465486144,4.6043889067966255
"Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)s1
",0.5642199999999999,0.7409820592630001,2.8334344834599428
"O=C(Nn1cnc2ccccc21)N1CCN(c2cccc[nH+]2)CC1
",1.3361,0.782196676154,3.3147467801546986
"COC(=O)c1cccc(S(=O)(=O)N[C@H](CO)C(C)C)c1
",0.7684,0.769665667333,2.5345393307520148
"Cc1sc(Br)cc1S(=O)(=O)NCC(=O)C(C)C
",2.32242,0.895987324246,2.6554022461762194
"C#CCCOC(=O)c1ccnc(OC(C)(C)C)c1
",2.439,0.465465529171,2.6095526316434046
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
",4.3845,0.642641271819,2.1170779984443016
"CC(=O)c1ccccc1NC(=O)CCNC(=O)c1ccsc1
",2.7093,0.800923681868,1.9347032579311725
"O=C(Oc1ccc(N2CCOC2=O)cc1)[C@@H]1C[C@H]1c1cccc(Cl)c1
",4.0057,0.590893457921,3.008211435019253
"Cc1ccc(C(=O)CN2CC[NH+]3CCC[C@@H]3C2)cc1C
",0.84904,0.8389407046610001,4.246478018525545
"C[C@@H](CNC(=O)N(Cc1cccc(F)c1)C[C@@H]1CCCO1)N1CCOCC1
",2.237,0.791437578855,3.1064382316865484
"COCc1ccccc1NC(=O)C[C@@H](C)Cc1ccc(Cl)cc1
",4.6938,0.7632512318219999,2.3511034356091685
"Cc1[nH]ccc1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.11852,0.7038994932729999,4.538351657933575
"CCOc1ccc(-c2ccc(C(=O)NCc3ccc(OC)cc3)s2)cc1
",4.7524,0.626362762845,1.8440239510021232
"Cc1ccc[nH+]c1N1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1
",-1.84568,0.713866533706,5.057463819274778
"CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2
",3.5526,0.69580504428,4.0469285767648735
"CC(C)c1ccc([C@@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C(=O)[O-])cc1
",0.5957,0.8209646273669999,3.7486863900374625
"CSCC[C@H]1NC(=S)N(c2ccc(SC)cc2)C1=O
",2.7513,0.663929474363,3.0567804614685503
"C[C@H](Sc1nnc(Cc2ccccc2F)o1)C(=O)OC(C)(C)C
",3.6218,0.5969230157450001,2.825117569167917
"C[C@H](SCc1ccco1)c1nc(N)nc(N(C)C)n1
",2.1072,0.90072233646,3.2442260347631784
"CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2cccc(C(N)=O)c2)o1
",1.93162,0.659236897048,2.390345799894701
"CCc1nn(C)cc1C(=O)NC[C@@H](C)Cn1nc(C)cc1C
",1.86194,0.891396816327,3.093655658875345
"Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)ccc1F
",3.74764,0.509164340835,2.3937006624574964
"Cn1nc(Br)c2c(=O)n(Cc3ccccc3F)cnc21
",2.0799,0.72257912077,2.341307004182646
"CCOC(=O)c1csc(N(C)C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)n1
",3.7397,0.7363065536200001,3.126266137160986
"Cc1c(NC(=O)[C@H](C)[NH+](C)CC2CCCC2)cccc1[N+](=O)[O-]
",1.93512,0.6245861269640001,3.79195381797029
"CCc1cc(C#N)c(NC(=O)CSc2nc3ccccc3s2)s1
",4.52268,0.650353673462,2.4407446680787306
"Cc1ccc(C(=O)N2CCN(Cc3csc(C(C)C)n3)CC2)cc1
",3.53292,0.8320492721320001,2.0345635732207885
"CCn1c([C@H](C)[NH2+][C@H](COC)C(C)C)nc2ccccc21
",2.3516,0.8512643234139999,3.878216816622259
"O=C(CSc1nc2ccccc2o1)Nc1ccc2c(c1)OCO2
",3.2873,0.728319257871,2.0686214471819793
"COCCOCCNC(=O)c1nc(Cl)ccc1Cl
",1.7812,0.619158895692,2.1635954259919146
"CC1(C)CN(C(=O)c2ccc(N3CCOCC3)c(F)c2)CCS1
",2.6299,0.827201071701,2.534661903151349
"CCS(=O)(=O)N1C[C@@H](C(=O)NCCC[NH+](C)C)Oc2ccccc21
",-0.7455,0.658947390298,3.695797413370915
"Cc1nc(C[C@@H]2Cc3ccccc3[C@@H]2Br)sc1C
",4.61094,0.7033047250300001,3.3792104664634834
"CCN(CC)C(=O)CN1CCN(CC(=O)N(C)OC)CC1
",-0.5078,0.616507446716,2.3034047540354092
"CCOc1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1
",2.6603,0.857127687025,2.7562695899409952
"CCO[C@H](CC)C(=O)Nc1cccc(-c2ncc(C)o2)c1
",3.40362,0.866718464099,2.7809529495001595
"CC(C)CS(=O)(=O)/N=C([O-])/C=C/c1ccc2c(c1)OCO2
",1.1731,0.609072165002,3.1740388458963604
"COC(=O)[C@H]1C[C@H]([NH3+])CN(C(=O)OCc2ccccc2)C1
",0.4286,0.836518197126,3.364715814059656
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)COc1ccc(C(N)=O)cc1
",1.0237,0.808006864747,2.543403136527438
"C[C@H]1C[C@H](C)CN(c2cccc(F)c2C(N)=S)C1
",2.9422,0.826937682938,3.0734084348816197
"COc1ccc(NC(C)=O)cc1NCc1ccccc1
",3.2657,0.8619041972079999,1.5709684269703867
"O=C1C[C@H](C(=O)N(C2CCCC2)C2CCCC2)CN1c1ccc2c(c1)OCCO2
",3.5245,0.760610633949,2.9475316123500868
"O=S(=O)(NNc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)OCCO2
",2.177,0.7991074779530001,2.455070357055762
"Cc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)o1
",2.24084,0.8152785722820001,2.7887974344639113
"CN(Cc1nccs1)C(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1
",3.6959,0.8838350577840001,3.087453703159727
"Cc1cc(C)cc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
",2.91054,0.812923594368,1.9464050716150323
"CCCOc1ccccc1[C@H]1SCC(=O)Nc2c1c(O)nn2[C@H](C)CCC
",4.5133,0.696522565907,3.773667942057149
"C[C@@H](CC(=O)N(C)c1c(Cl)cccc1Cl)n1cccc1
",4.409,0.7857926823420001,3.131719006170936
"CCCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)c(F)c2)c1=O
",3.2703,0.607566270012,2.0693196223759265
"C[C@]1(CNC(=O)N2CCOC[C@H]2C(=O)[O-])CCCO1
",-1.2842,0.728395977463,4.050104497954935
"C[C@@H]1c2[nH]c3ccc(Cl)cc3c2CCN1[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O
",4.7259,0.574474933127,3.301052700101171
"CC[NH+](CC)[C@H](C)CNC(=O)c1cccc(C(F)(F)F)c1F
",1.8875,0.775798626131,3.776274703968183
"O=C(NC1C[C@@H]2CC[C@H](C1)[NH+]2C[C@@H]1CCCO1)c1cc(F)ccc1F
",1.4519,0.871067755677,5.335053550935067
"O=C(C[NH+]1CCCCC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1
",2.7723,0.754961450056,3.977687260623727
"CC(C)(C)c1nnc(C[NH+]2CCC[C@H]2Cn2cncn2)o1
",0.2061,0.892931225926,4.8198430500440095
"C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)Cc3sc(Nc4cccnc4)nc3[C@@H](C)[C@H]21
",4.5353,0.7379110788269999,4.276669501757862
"Cc1ccccc1OCCCN(C)C(=O)N[C@H]1CCc2c(O)cccc21
",3.79842,0.75233196684,2.7402995042499634
"CN1CCO[C@H](c2noc(CCC3CC[NH2+]CC3)n2)C1
",-0.0213,0.864314617818,4.3251406394529095
"O=C1CC[C@@H]2CN(c3cc[nH+]c4cc(F)ccc34)CC[C@@H]2N1C1CC1
",2.7727,0.838155187798,4.165426819634637
"C=CCn1nnnc1S[C@H](C)C(=O)N(C)Cc1ccc(Br)cc1
",2.7608,0.529147315657,2.8878240938931916
"C[NH+](C)CCOc1cccc(CNC(=O)Nc2cccc3cccnc23)c1
",2.0798,0.6030921992930001,2.7632123523705663
"CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C
",2.3918,0.544928926331,3.284766345183653
"CS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCCNC2=O)C1
",-0.5571,0.759163760075,3.0704202648981216
"CCCC[NH2+][C@@H](C)c1ccccc1N(C)C
",2.1771,0.732204701206,3.7078693784355226
"C[C@@H](Nc1nc(NCCO)c2ccccc2[nH+]1)c1ccccc1
",2.6262,0.652330009682,3.501137218175625
"O=C(NNc1cccc(Cl)c1)[C@H]1SCCc2sccc21
",3.8752,0.814764828911,3.2782117045070827
"O=C(NCCN1CCNC1=O)Nc1ccc(OCc2ccccc2)cc1
",2.4123,0.714115155819,2.0093920400709475
"CCn1cc(C(=O)/C=C/c2cccc(O[C@H](C)C(=O)[O-])c2)cn1
",1.3163,0.574686761071,3.1580750554316537
"CS(=O)(=O)[N-]c1cccc(-c2nc(Cc3ccc(Cl)cc3)no2)c1
",3.9456,0.662111633193,2.987608595845222
"C[C@@H](OC[C@H]1CCCCO1)/C([O-])=N/S(=O)(=O)c1ccc(F)c2ncccc12
",1.7956,0.549892370426,3.7360701687777964
"C[C@H]1CN(C2CCN(C(=O)Cc3cccc(O)c3)CC2)C[C@@H](C)O1
",2.0349,0.924580913049,3.0143264869955235
"O=C(OCc1ccco1)/C(=C\c1ccccc1)NC(=O)c1ccco1
",3.3869,0.539877079123,2.298340593394768
"CCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2
",4.0479,0.799932316227,3.343724817425265
"N/C(=N/OCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1
",2.1235,0.495242973912,2.1817825322778024
"Cc1cc(NC(=O)C(=O)NCC(C2CC2)C2CC2)ccc1C(=O)N(C)C
",2.18772,0.768549220027,2.412714104848277
"Cc1nsc(N[C@@H](C)C2CCCC2)c1C(=O)[O-]
",1.80562,0.8945982265610001,3.638166379437493
"O=C1c2ccccc2C(=O)N1CCSc1nc(CCC2CCCC2)n[nH]1
",3.3158,0.586796477985,2.594967748572973
"Cc1ncsc1C(=O)N[C@H](C)c1ccc(F)cc1
",3.08162,0.91402288165,2.4702074199881974
"C[C@@H]1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C[C@H]1n1cc[nH+]c1
",2.9788,0.662915274732,4.1032272591950765
"CC[C@@H](NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1)[C@H]1CCCO1
",2.0291,0.7883500630220001,3.4379367644280467
"CCC(CC)([C@H](N)c1cc(C)ccc1F)[NH+](C)C
",1.83722,0.829421431065,4.052646811150227
"CCOC(OCC)[C@@H]([NH2+]C)c1ccc2c(c1)OCCCO2
",1.4813,0.7820899110330001,3.713946691351528
"COCCNC(=O)COc1ccc(F)cc1F
",1.1062,0.7735194721170001,1.7596289386326998
"COc1cccc2c1OC[C@H](NC(=O)CCC(=O)c1cccs1)C2
",2.8395,0.812097648105,2.809591393304027
"C[C@@H](C(=O)NCCc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.7003,0.6370516159849999,2.5219681113185715
"COc1ccc(CN(C)C(=O)NCCc2nc(C(C)C)no2)cc1O
",2.2913,0.7974802932639999,2.41555558400273
"COc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1Br
",3.80112,0.427333816644,2.1002849465838818
"O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1
",4.3496,0.283860473446,2.1261095317504783
"CCCCn1nc(C(=O)NC2CCC(CC)CC2)ccc1=O
",2.742,0.874072812673,2.200801769097428
"Cc1ccc(CNC(=O)N[C@H]2CCc3ccc(F)cc32)cc1
",3.62082,0.869595181505,2.383244010523697
"O=C(Nc1cccc(C(=O)N2CCCc3cc(F)ccc32)c1)[C@H]1CCCO1
",3.5362,0.8804526104189999,2.617508914414186
"CC(C)N(Cc1ccc(O)cc1O)CC(F)F
",2.5733,0.835620819889,2.559257351071325
"C#Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1
",2.5009,0.752384296241,2.2880707129559887
"CC(C)(CNC(=O)c1cc2ccccc2cc1[N-]S(C)(=O)=O)N1CCOCC1
",2.6452,0.7966021123450001,3.126112870106451
"Cn1cc(N2CC[C@H](NC(=O)c3ccncc3Cl)C2=O)cn1
",1.0038,0.927987660406,2.9945249392723703
"COc1ccc(NC(=O)N[C@H](C)C(=O)N2CCCC[C@@H]2C)c(Cl)c1
",3.2596,0.8580704265710001,2.7942685273081533
"Cc1ccc(NC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1
",2.43122,0.594935299163,2.268236345837451
"C#CC[C@@H](NC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1)c1ccccc1
",4.9409,0.541049752013,2.890630828399805
"Cc1ccc(NC2(C(=O)N3CCn4c[nH+]cc4C3)CCCCC2)cc1C
",3.0762400000000003,0.910763965494,3.450735335617507
"Cc1noc(C)c1CCC(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C
",3.51674,0.701648401308,2.7753892516369696
"COc1ccccc1[N-]S(=O)(=O)CN1C(=O)c2ccccc2S1(=O)=O
",1.8324,0.786230769079,3.2464492294876792
"C[C@H](c1ccccc1Cl)N(C)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",2.108,0.877663628346,4.1688348836408595
"O=S1(=O)C[C@H](Cl)[C@H](NC(=S)NC2CCCCC2)C1
",1.1876,0.599832400586,3.4039162402191403
"C[C@H](NC(=O)Nc1ccccc1)C(=O)NNC(=O)Cc1ccc(Cl)cc1
",2.2401,0.605231464745,2.315926448686497
"CN(CCC(=O)c1cc(F)cc(F)c1)C[C@H]1CC[NH+](C)C1
",1.004,0.803791415239,4.197712042086451
"CCOC[C@@H]1CCCN(C(=O)c2cccc(F)c2OCC)C1
",3.1131,0.7998172689380001,2.6346343685527653
"CNC(=O)CCC[NH+](C)Cc1ccsc1
",0.289,0.7362787877429999,4.200735090822176
"COCCNC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1
",-1.719,0.581165057485,4.3747519286153285
"Cc1sc(NC(=O)C[S@](=O)Cc2ccc(Cl)s2)c(C)c1C
",4.27566,0.828334827145,3.3794236144284504
"O=C(Nc1ccc(CCO)cc1)[C@H]1Cc2[nH+]c[nH]c2CN1
",0.0166,0.656707351462,3.8642932235078966
"Cn1ccnc1SCCNC(=O)c1nc(N2CCCC2)nc2c1CCCC2
",2.2112,0.6076404074589999,2.662545825518645
"O=C1NCC[NH+](CCc2ccccc2)[C@@H]1CC(=O)N1CC=C(c2ccccc2)CC1
",1.3184,0.771649573116,3.951708182629752
"CC(=O)c1c(C)[nH]c(C(=O)N2CC[C@@H](C)Sc3ccc(C(F)(F)F)cc32)c1C
",5.38404,0.654338761011,3.169890923274329
"COc1ccccc1NC(=O)NC1(C(=O)N2CCCCCC2)CCCCC1
",3.9222,0.812103903929,2.2351342458616905
"CC/[NH+]=C(/NCCCC(=O)N1Cc2ccccc2C1)N1CCC[C@H](C)C1
",1.087,0.477395067289,3.4817737911522504
"CC(C)N(C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)C1CCCC1
",3.5551,0.7450271656919999,3.1559987616713534
"COc1ccc(Nc2nc(C(=O)NCC(N)=O)cs2)cc1OC
",1.119,0.706696502141,2.1025585229738333
"O=C(Nc1ccc(F)cc1F)N[C@H](c1ccccc1)c1ccccn1
",4.2709,0.7152862884119999,2.4181793070960005
"CC(C)C[C@@H](NS(=O)(=O)/C=C/c1ccc(Cl)cc1)C(=O)[O-]
",1.3947,0.826885364292,3.1339980649779013
"Nn1c(CCc2ccccc2)nnc1SCc1ccccc1Cl
",3.7228,0.531107022994,2.050153090999091
"O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1cccc(Cl)c1
",3.9487,0.36578524378,2.426625381924076
"Cc1nn(C)cc1[C@H](C)NC(=O)N[C@@H](C)c1cccc(Cl)c1
",3.5033199999999995,0.8849652686049999,2.906805863721674
"C[C@@H]1CCC[C@](C#N)(NC(=O)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)C1
",3.26848,0.80428813031,3.7642456765695016
"O=C([O-])c1ccc2c(=O)n3cc(C(=O)c4cc(F)ccc4O)cc(Cl)c3nc2c1
",1.9403,0.409408854404,2.811642613828917
"COc1ccc2oc(C)c(C(=O)N[C@@H]3CCCn4c(C)nnc43)c2c1
",2.9146400000000003,0.785794788066,3.0192383807688072
"CCC(=O)N1CCC([NH+]2CCC(C(=O)Nc3ccc(C)cn3)CC2)CC1
",1.02442,0.855375957086,3.46808104871522
"C[C@H](Br)[C@@H](C)c1ncnc2c1CCCC2
",3.2423,0.757850116591,3.605410900064108
"COc1ccc2cc(/C=C3\C(=O)Oc4ccccc43)ccc2c1
",4.308,0.385263793513,2.1413103814698164
"Cc1cc(-c2nnn(CC(=O)N(C)Cc3ccc(Cl)s3)n2)ccc1F
",3.16112,0.673134140352,2.4786246427700505
"COC(=O)N1CCC[C@@H](NC(=O)NC(C)(C)c2ccc(F)cc2Cl)C1
",3.2442,0.8427060346699999,2.929698877231747
"COc1ccccc1C[NH+]1CCNC(=O)[C@@H]1CC(=O)NC1CCC1
",-0.3627,0.690291119261,4.0427210571312715
"C[C@@H](NC(=O)c1cccc(OCC(N)=O)c1)C1CCCCC1
",2.2493,0.847375617878,2.4241973958480507
"Cc1cc(NC(=O)c2nc(C)sc2-c2ccccc2)no1
",3.66724,0.7793902466529999,2.1990897742783218
"Cn1cc(CCN2CCCC[C@H]2c2ccc(C(F)(F)F)cc2)cn1
",4.2086,0.800223312817,2.726603295723855
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",3.0578,0.639124368139,3.5079634972301346
"Cc1ncc(Cl)c(C(=O)N2CCC[C@H](C)CC2)n1
",2.70062,0.782428889684,2.6213769584497357
"C[C@@H](NC(=O)CCS(C)(=O)=O)C1CCCCC1
",1.5061,0.823408813427,2.639541224666269
"COc1ccccc1C[C@H](C)[NH+](C)CCCS
",1.4608,0.710052889078,4.094370315871382
"C[C@H]1CN(c2ccc(CNc3nc4cc(C(F)(F)F)ccc4s3)c[nH+]2)C[C@@H](C)O1
",4.3549,0.649295094326,4.0554097357484515
"O=C(CCCn1ccnn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
",1.2448,0.740029073084,2.331274395908567
"CCc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1Br
",3.80559,0.7069039644249999,2.826936125061767
"CCS(=O)(=O)NCC(=O)NC[C@@](C)(O)c1ccc(F)cc1
",0.0887,0.681703395866,2.816528010032848
"CC[C@H]1C(=O)NCCN1C(=O)N1CCC[C@@H](C)C1
",1.0487,0.769488044575,3.1699577786806787
"CC[NH2+]C[C@@H](C)C(=O)NCC(C)(C)S(C)(=O)=O
",-0.8548,0.65863323106,4.385504894262597
"C[C@H](O)CCC(=O)NC[C@@H]1CCS(=O)(=O)C1
",-0.3017,0.724926657828,3.178962520344788
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)/C=C/c1ccc(C(N)=O)cc1
",3.2259,0.8349389525570001,3.0748930006625965
"COc1c(C(=O)N[C@H](CO)CC(C)(C)C)c(C)nn1C
",1.26402,0.8627526381749999,3.1851940142397885
"C[C@H](Sc1nc([O-])c2cnn(-c3ccccc3)c2n1)c1nnc(-c2ccccc2)o1
",3.7924,0.30574138391100003,3.2272202854757297
"CN(C)S(=O)(=O)[NH+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",0.6184,0.808107561353,3.639603730464248
"Cc1ccc(NC(=O)Cn2ccc(=O)n(C)c2=O)cc1C(=O)N(C)C
",0.19592,0.8785852323019999,2.2634549101146444
"CCC[C@@H](NC(=O)COc1ccccc1C#N)c1ccccc1
",3.5946800000000003,0.8286223537630001,2.352086899837248
"Cc1cc(=O)[nH]cc1NC(=O)CC(c1ccccc1)c1ccccc1
",3.84402,0.721959087184,2.1117973900227973
"COC(=O)c1cc(C(=O)Nc2ccc(N(C)C)c(Cl)c2)ccn1
",2.8399,0.8648984018160001,2.106739772973833
"CC[C@H](C)n1ncc(C(=O)Nc2nnc(C3CC3)s2)c1C1CC1
",3.7127,0.850878570065,3.1597387573547318
"C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
",3.1278,0.708963444998,2.7275526078251997
"CCCNC(=O)C[NH+](CC(F)(F)F)C(C)C
",0.3682,0.707161213468,4.190851546267691
"O=C(Cc1cccc(Cl)c1)Nc1ccc(Cl)nc1
",3.5696,0.8524965933750001,1.7843701771231366
"O=C(NCc1nc2ccccc2s1)c1ccccc1CCc1ccccc1
",5.0115,0.495303279566,1.9393650002995584
"Cc1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)c1C
",3.44644,0.602259230214,2.105902566386737
"CC(C)[NH2+]Cc1ccnc([C@@H]2CSCCO2)n1
",0.7529,0.8759012204209999,4.562829307390998
"COc1ccc(/C=C2\Sc3ccc(C(=O)NCc4cccs4)cc3N(C)C2=O)cc1OC
",4.8049,0.505334978839,2.3839715479749706
"Cc1cnn(CCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)c1
",4.05262,0.567494775402,2.488270466945874
"COc1ccc(OCC(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
",2.7269,0.349967530321,1.9431438595122952
"Cc1cc(N2CC[NH+](CCC(C)C)CC2)ncc1[N+](=O)[O-]
",1.04922,0.6597542517239999,3.798225848548881
"Nc1ccc(Br)cc1SC[C@H]1COc2ccccc21
",4.2996,0.642799495762,2.9786297766816383
"C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3sc4ccccc4c3Cl)nc2)CC1
",2.761,0.598791964739,3.4270335062011235
"Cc1cnc(CNC(=O)NCc2cc(=O)[nH]c3ccccc23)s1
",2.29242,0.687781535775,2.4065509617850225
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc([O-])c3ccccc3n2)c(C)c1
",4.9373,0.331319484839,2.8823037048304534
"c1ccc(CN2CNC3=NC4(CCCCC4)n4c(nc5ccccc54)N3C2)nc1
",3.2446,0.719738565573,3.628448629045359
"CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
",4.8508,0.46411354284,2.6906753663174765
"C[C@H]([NH3+])CCc1cccnc1
",0.6446,0.6887952506280001,3.3111793377376806
"COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1
",1.9491,0.717194274189,2.067707656563961
"C[C@H](NC(=O)CSc1ncnc2sccc12)c1ccc(-n2cncn2)cc1
",3.2415,0.391414264792,2.9211844368469624
"Brc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
",4.663,0.6354911773449999,2.3651870447497885
"CC(C)CCNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
",4.3489,0.525083035592,2.273208042204603
"CCOc1cccc2c1Oc1nc(-c3cccc(OC)c3)nc([O-])c1C2
",3.321,0.552371170324,2.8046996433098137
"CCOc1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1C#N
",3.3949800000000003,0.761037865781,2.083880082330488
"NC(=O)[C@@H]1CN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)CCO1
",1.3221,0.740032697884,2.942016606721877
"COc1cccc([C@@H](C)NC(=O)COC(=O)c2cccc(F)c2)c1
",2.8685,0.820538172166,2.207160214748644
"C[C@@H](NC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1)c1ccc(Br)cc1
",1.483,0.792582463618,4.196754588505549
"CCCOc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
",3.85614,0.6297942711,1.830846991908745
"CCC[NH2+][C@H]1CCC[C@@H]1CCN1CCOC[C@@H]1C
",1.2393,0.7827455599750001,4.6320174258187965
"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc2ccccc2c1
",3.48458,0.8493768064399999,2.7753496917113853
"Cc1cc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)ccc1-n1cnnn1
",2.38522,0.8431259265019999,2.8649103869644854
"Cc1cc(CN2CCN(C(=O)CCCOc3ccccc3C)CC2)no1
",2.79484,0.708934605888,2.115369797155969
"Cc1cnc(NC(=O)/C=C/c2ccccc2F)s1
",3.2425200000000003,0.848947209126,2.177440765358432
"C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccco1
",4.1081400000000015,0.478259717993,2.530402549657669
"COc1ccc(-c2nc(SCC(=O)[O-])cc(-c3ccncc3)n2)cc1
",2.0562,0.497671251344,2.566683928484336
"COCC[NH2+]CC(=O)N1CCC(C[NH+]2CCCC2)CC1
",-1.8865,0.5711236889010001,4.632371763561199
"Cc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[NH+]=2
",-1.37388,0.466361100852,4.086602219183913
"CCC(=O)N[C@@H]1CCCc2nc(-c3cccnc3)ncc21
",2.4422,0.938265993201,2.8269802348572033
"O=C(CCOc1ccccc1Cl)NCCc1nnc2n1CCC2
",2.0055,0.8448420100660001,2.227148268955464
"CC1CC[NH+](C[C@H]2CCCN(c3ccc(C(=O)N(C)C)cn3)C2)CC1
",1.3146,0.904706095877,3.887056798970324
"O=C(Nc1cc(Cl)ccc1Cl)OC[C@H]1CCC[NH2+]C1
",2.5153,0.900060069586,3.6194161170079786
"CC(C)Cc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)[nH]n1
",2.6927,0.8430461471170001,2.269641620792026
"CCOc1ncccc1C(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1
",4.0587,0.6402770354439999,2.163889364723536
"C[C@H](Oc1ccccc1NC(=O)NCCO)c1ccccc1
",2.9404,0.760905880608,2.2977011533808405
"C[C@H]([NH2+][C@@H]1C[C@@H]2CCCc3cccc1c32)c1cccs1
",3.9374,0.849312462245,4.238547491337067
"C[C@H]1CC(C(=O)NCCc2csc(N3CCCC3)n2)C[C@@H](C)O1
",2.6056,0.894692581954,3.435669691036328
"O=C(N1CCCCC1)N1CCN(Cn2nc3ccccn3c2=O)CC1
",0.677,0.8177244622319999,2.4201146713715858
"O=C(NCCNc1nc2ccccc2s1)[C@@H]1Cc2cc(F)ccc2O1
",2.9672,0.6827068343960001,2.7186280689505846
"Cn1nc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1-c1ccco1
",0.9679,0.8625292397480001,2.5060815658469733
"COc1ccccc1COC[C@@H](O)C[NH+]1CCC[C@H]2CCC[C@@H]21
",1.4201,0.806715422352,4.4644137399419614
"Cc1csc([C@H](C)Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
",4.45982,0.5827221126650001,3.1612885728302667
"O=[N+]([O-])c1cnc(NCCCn2cc[nH+]c2)c(Br)c1
",1.8701,0.501578060538,3.6933976614732353
"Cc1ccccc1-c1cc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])n(C)n1
",1.99922,0.6939463564820001,3.2328024715400847
"CCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(OC)c(Br)c3)nc(C(N)=O)c21
",3.2782,0.458579334818,2.560160412010269
"Cc1ccc(NC(=O)[C@H]2[C@@H](c3ccccn3)n3ncnc3N[C@@H]2C)c(C)c1
",2.94824,0.741315816354,3.805897937842573
"Cc1ccc([C@@H](CNC(=O)C(=O)NCc2cccs2)[NH+](C)C)cc1
",0.67472,0.685617533885,3.4489866211780336
"CC[NH2+][C@H](Cc1ccc(F)cc1F)[C@H]1CN(CC)CCO1
",1.1799,0.865120621065,3.9959361530427064
"NC(=O)CS(=O)(=O)Cc1csc(-c2ccsc2)n1
",1.2717,0.910721885398,2.686179733684224
"COCc1ccccc1NC(=O)c1cn[nH]c1C
",2.11682,0.8699145415430001,2.053794611512279
"CCOC(=O)/C(C#N)=C\Nc1ccc(Oc2ccccc2)cc1
",3.861380000000001,0.482295307033,2.0643243883584503
"Cc1cc(C)n(CC(=O)NNC(=O)CCn2ccccc2=O)n1
",-0.10066,0.7755874923370001,2.3324522729738337
"Cn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1
",2.0754,0.695738103263,2.5146596209230214
"CCOc1cccc(NC(=O)NCCn2c(C)n[nH]c2=S)c1
",2.46951,0.7132158329780001,2.270950404333158
"COc1ccc(NC(=O)NCc2cccn2Cc2ccccc2)cc1
",3.8667,0.695375733831,1.8436291076202664
"CCOc1ccc(F)c(C(=O)NCc2ccc(OC)c(Cl)c2)c1F
",3.9555,0.823756195655,2.011983852941066
"CS(=O)(=O)N1CCN(C(=O)CCCSc2ccccc2)CC1
",1.6627,0.587561872426,2.0355613224473017
"CCCCC1CCC(C(=O)NCc2ncn(C)n2)CC1
",2.4279,0.869000825596,2.5268388723145154
"[NH3+][C@H]1CCCCC[C@H]1C(=O)NOCc1ccccc1
",1.4252,0.643738206085,3.4581779535559374
"C[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N[C@H]1CCS(=O)(=O)C1
",2.6729,0.8351168943639999,2.9759651038659225
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc3c(c2)CC(=O)N3)c1C1CC1
",3.4784,0.856948509803,3.0557540873157816
"C[C@H](OC(=O)c1cccc(OCc2cccnc2)c1)[C@H]1CCOC1
",3.2424,0.750263334603,2.9844846511842764
"CC(C)C[C@@H]([NH2+][C@H](C)c1ccc2[nH]c(=O)[nH]c2c1)c1cccs1
",3.3295,0.626011308429,4.053803995485082
"O=C(CNC(=O)N1CCc2ccccc2C1)N1CCN(CCO)CC1
",-0.1092,0.8224308823729999,2.171551236176642
"O=c1[nH]c(=O)n(CC2(CS)CCCC2)cc1[N+](=O)[O-]
",0.935,0.49554122171,3.1030013103884224
"O=C([C@@H]1C[C@@H]1c1ccccc1F)N1CCCCC[C@@H]1c1ccncc1
",4.4681,0.791372880158,3.1380430471407537
"CC[C@H](C)[C@@H]([NH2+]C)C(C)(C)[NH+]1CCCCCC1
",0.8318,0.723992397286,5.422765576669788
"O=C1N=C(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)N=C2S[C@@H]3CCCCC3=C12
",2.6758,0.510210467819,3.594474512311951
"Cc1nn(C)c(C)c1CN[C@H](C)C[C@H]1CCCCC[NH2+]1
",1.41114,0.8648546375239999,4.265212532695586
"CCc1cnc(CCNC(=O)N2CCC(N3CCO[C@H](C)C3)CC2)s1
",2.1427,0.8705327785420001,3.1275485378652323
"CC(C)(C)[C@@H]1CCCN(C(=O)Nc2ccnn2Cc2ccccn2)CC1
",4.0065,0.872702364947,2.8724853670358264
"CN(C(=O)CCC1CC1)c1ccc(Cl)cn1
",2.888,0.801790340525,2.285258265558122
"CNC(=O)CN1CCN(C(=O)c2cc(C)n(C3CCCCC3)c2C)CC1
",2.11394,0.8981998256899999,2.2387618393055995
"CCOC(=O)C1(O)CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1
",3.2133,0.455422607769,2.589143775603203
"O=C(c1cc2ccccc2c(=O)[nH]1)N(C1CCCCC1)C1CC1
",3.4654,0.923174314042,2.331467045701107
"CC[C@@H](C[C@H](O)COC(C)C)C(C)=O
",1.7776,0.6891366057870001,3.3263138614578236
"CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](CC1CCCCC1)CC2
",2.4996,0.7284633532320001,3.9947915938185514
"CCc1ccc(C(=O)NC[C@@H](CC(C)C)C(=O)[O-])s1
",1.4525,0.830979217245,3.1986823311859576
"CC(C)c1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)cc1
",4.0169,0.8105035476829999,1.914628608185822
"C[C@@H](NC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1)c1ccc(Cl)s1
",4.2919,0.828155989873,3.3608270336936705
"COCC[C@H](C)C(=O)Nc1ccncc1C
",2.00112,0.832856388248,2.569529867946013
"CSc1ccc(Cl)c(C(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)c1
",3.1475,0.8251430946870001,3.128568171413983
"CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc([O-])nn1
",1.4238,0.843146643386,2.7106459296962147
"CCc1nn(C)cc1CNC(=O)Nc1ccc(OC)c(OC(F)F)c1
",2.9142,0.794612292135,2.423869296377312
"CC[C@@H](C)[C@@H]1C[NH2+][C@@](C)(C2CC2)CN1Cc1nccs1
",2.1055,0.905567724909,4.741039794373012
"CN1N=C(c2ccccc2)CC(c2nc3ccccc3n2C)=C1c1ccccc1
",5.1814,0.47330487661,2.542556867222583
"CCN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccccc1
",4.6012,0.668985808991,1.6724957843232282
"Cc1ccc(CNC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1
",1.05382,0.771206679805,2.195886315695704
"CCOC(=O)c1ccc(NC[C@H](O)C(C)(C)C)nc1
",2.0772,0.8017646391300001,2.7097502044891257
"CCc1cc(N(C)CC[C@H](C)O)nc(-c2ccccn2)n1
",2.3081,0.883983690325,3.0034230929160644
"CN(CC[C@H]1CCCC[NH2+]1)C(=O)[C@@]1(C)CCCO1
",0.5199,0.8117107877040001,4.8340801497214025
"CCCN(C)S(=O)(=O)/N=C(\[O-])c1cc(N2CCCC2=O)ccc1F
",0.6459999999999999,0.562391999494,3.105315407540313
"COc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21
",2.0161,0.489719797974,2.7883817318451647
"Cc1cccc(C(=O)CN2CC[C@H]([NH3+])C2)c1
",0.49392,0.7675350626809999,3.16404231549846
"C[NH+](C)[C@H]1CCCN(C(=O)c2ccc(CNC(=O)OC(C)(C)C)o2)C1
",1.0534,0.860919847322,3.6294101894489432
"N#CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
",2.47908,0.675463123966,2.6732973786546363
"O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",3.996,0.694910728083,2.9252426179185687
"CC(C)NC(=O)NCC1CC[NH+](CC(=O)NC(C)(C)C)CC1
",-0.0964,0.589893513735,3.6630964992988826
"C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccc(Cl)s1
",2.7691,0.834727886178,2.4722952805651306
"CC(C)[C@@H](NC(=O)CSc1nc2ccccc2o1)c1nc2ccccc2[nH]1
",4.3097,0.466912910756,2.7849958966627053
"N#Cc1ccccc1NC(=O)COc1cccc(NC(=O)c2ccco2)c1
",3.4210800000000003,0.685585496083,1.9909484470451224
"Cc1cc(Br)cnc1NC[C@@H](O)C1CC1
",2.3353200000000003,0.884109149902,2.9370204298733693
"NC(=O)c1ccccc1Oc1ccccc1C[NH2+]C1CC1
",1.8036,0.854473885157,2.870219774278324
"O=C(CCNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
",0.7388,0.7877846970829999,3.19835759779558
"Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NCCS(=O)(=O)C(C)(C)C)C2)c1
",2.4851400000000003,0.81053616587,2.814639230966637
"O=C(CCC(=O)N1CCC(c2ccc(F)cc2)CC1)c1ccccc1
",4.1948,0.735747355133,1.85227431309972
"COc1ccccc1-c1nc(CSC[C@H](C)CO)cs1
",3.6803,0.823900553609,2.734196194246019
"CCNC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc21
",3.2414,0.7804063765639999,2.240772115684175
"C[C@@H]1CC(CC[NH+]2CCC3(CC2)NC(=O)N(C)C3=O)C[C@@H](C)C1
",1.0479,0.773663124558,5.1559162638896465
"Cc1cc(C)c(NC(=O)c2ccc3nc(N4CCCCC4)sc3c2)c(C)c1
",5.46416,0.637259559453,2.1291283594404184
"COc1ccc(C[NH2+]CCc2ccc(F)cc2)cc1Br
",2.9029,0.7982562258050001,2.839720653691033
"CC(C)N(Cc1ccc([N+](=O)[O-])cc1)Cn1ncn(C)c1=S
",2.72739,0.462406322927,2.663058741802141
"Cc1csc([C@@H](C#N)C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1
",4.3364,0.643246427766,3.1402494781015093
"C[C@@H](C(=O)N1CCC(c2nnsc2S(C)(=O)=O)CC1)c1ccccc1
",2.4513,0.814737100933,3.0587013400630347
"Cc1ccc([C@@H](C)NC[C@@H](c2ccco2)N(C)C)cc1F
",3.68062,0.8554548580339999,2.982490026171332
"C[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH2+][C@@H]1c2ccccc2CC[C@H]1C
",3.179,0.905303209953,4.174251317329728
"CCCCS[C@H](C)C(=O)N1CCCc2cccc(C)c21
",4.19602,0.728052217652,2.8355004597173887
"Cc1ccccc1C[NH+]1CCN(C(=O)c2nn3cccnc3c2Cl)CC1
",1.23202,0.76321398451,3.5063451817713527
"Cc1c(C(=O)N[C@@H](C)C[C@@H](O)c2ccco2)cnn1C(C)C
",2.6074200000000003,0.8569272879809999,3.372828171413982
"Cn1cc[nH+]c1[C@@H](O)[C@@H]1CCCN(C(=O)NCC2(C)Cc3ccccc3C2)C1
",2.0993,0.8521781360780001,4.322864089659118
"CC(=O)Nc1cc(S(=O)(=O)N2C[C@H]3CCCC[C@@]32c2ccccc2)ccc1C
",4.0434199999999985,0.8144222194390001,3.2672173053358464
"O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cc2cc(Br)ccc2o1
",3.8674,0.403482937206,2.3059359714108325
"COC(=O)C1CCN(C(=O)C[C@@H](c2ccccc2)c2ccccc2Cl)CC1
",4.2736,0.692281284508,2.473460800989148
"CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2C)C1
",2.24202,0.499514492577,3.2199626091790803
"CC[C@@]1(CO)CCC[NH+](Cc2nc(C(F)(F)F)no2)C1
",0.6558,0.871392518329,4.839295155073208
"N#C[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12
",2.46208,0.740034660165,3.637558262140813
"COCc1ccc(C[NH2+][C@@H](C)c2cnc(N3CCCCCCC3)nc2C)o1
",3.11952,0.7970392569239999,3.656116015005901
"C[C@@H]([NH2+][C@@H]1CCc2c(Br)cccc21)c1ccnc(Cl)c1
",3.8094,0.810776991375,4.187136318120688
"O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCO2
",2.5894,0.489488929006,2.165385082330488
"C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1C1C(C)(C)C1(C)C
",1.6427,0.72830253787,3.629856081142636
"N=C1/C(=C/c2cccn2-c2ccc(Cl)c(Cl)c2)C(=O)N=C2SC(c3ccco3)=NN12
",5.0445699999999984,0.536617603414,3.0302302044734333
"O=C1/C(=C\c2ccncc2)SC(=S)N1c1ccc(Cl)cc1
",4.1408,0.587561402447,2.159358235816784
"Cn1cc[nH+]c1CN1CCC([NH+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1
",-0.2791,0.8297017427410001,5.021322481828537
"Cc1nc(C)c(CC(=O)N2CCC[C@H]2[C@@H]2CCC[NH+]2C)c(=O)[nH]1
",-0.40266,0.825886115712,4.649985578274089
"CN(Cc1ccccc1)C(=O)c1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)ccc1Cl
",4.1477,0.6685753612349999,3.9928045543265993
"COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)cc1
",2.6405,0.6641437419539999,2.9373987068881977
"CC(=O)N(C)Cc1cccc(NC(=O)c2ccc(-n3cccc3)nc2)c1
",3.1029,0.7605685134929999,2.2167479925821643
"N#Cc1cc(-c2ccc(C=O)s2)ccc1O
",2.80488,0.800132460082,2.5491700138098707
"COc1ccc(C[NH+](C)Cc2ccc(Cl)c(F)c2)c(O)c1
",2.4082,0.889260591436,3.555248282863465
"Cc1ccnc(N2CCC(c3ccc(F)cc3)CC2)c1[N+](=O)[O-]
",3.82132,0.618218344856,2.2147198913170296
"CC[C@@H](NC(=O)C[C@H]1C=CCC1)c1nc(C(F)(F)F)cs1
",4.0855,0.8001455384939999,3.570844137577166
"C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(Nc2ncccn2)c1
",4.6631,0.513504993694,2.724647367718772
"C[C@H]([NH2+]CCc1ccc2c(c1)CCO2)c1nc2ccccc2n1C
",2.3753,0.784139439699,3.4807666441401457
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(N2CCOCC2)nc1
",0.6442,0.893493276929,3.0213106498914506
"C[C@H]1C[C@H]1NC(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",3.4688,0.7915350322429999,2.437180326846029
"CC[C@@H]1CCCCN1C(=O)CNc1c(C)cccc1C
",3.50644,0.890351869669,2.5036254597173913
"COCCOc1cccc(C(=O)Nc2cc(C)nn2C)c1
",2.00602,0.8303036986139999,1.9951187182157408
"Cn1ccnc1[C@@](O)(CCNc1ncc(Cl)cc1F)C(F)(F)F
",2.8597,0.806212618176,3.326365424538354
"CNC(=O)[C@@H]1CCN(C(=O)c2cc3cc(C)ccc3n2C)C1
",1.69482,0.924667872769,2.656617096454161
"O=C(Cn1ccc2ccccc21)N1CCN(c2cc(Cl)ncn2)CC1
",2.4335,0.676955098362,2.2772735754811735
"CCC[C@@H]([NH3+])C(=O)N[C@@H](C)CCCO
",-0.3258,0.548717496697,3.8690825724765356
"CC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1
",0.8485,0.627545059989,3.1268101867009506
"CC(C)c1nc(N(C)Cc2cccs2)sc1C[NH2+]C1CC1
",3.1902,0.8365143876279999,3.6728548329484663
"CC(C)N(Cc1cccc(Cl)c1)CN1C(=O)N[C@@]2(CCSC2)C1=O
",2.9354,0.8055334292949999,3.6153287276886665
"C[C@@H]1CC[NH+](Cc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)[C@H](C)C1
",2.0327,0.86965623097,4.7023313160176565
"COc1ccc(-n2c(C)cc(-c3nc(C(C)(C)NC(C)=O)no3)c2C)cc1
",3.52394,0.727736178493,2.551630743542804
"Cc1noc(Cl)c1CCC(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.97182,0.7225646039839999,2.525697609803016
"C[C@@H](C(=O)Nc1ccc(Cl)cn1)n1c(C(F)(F)F)nc2ccccc21
",4.3032,0.718378874923,2.773357651577607
"CCC[C@H](C)NC(=O)c1cccc(N(C)S(C)(=O)=O)c1
",2.0008,0.877706280804,2.480283307529953
"CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12
",4.8755,0.62025050375,3.5139644831931207
"CSC[C@H](C)NC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
",2.9694,0.86509704731,3.0279304164064618
"CC(=O)N[C@H]1CCCN(CC(=O)N[C@H](C)c2ccc(Cl)cc2)C1
",2.1177,0.868142923857,2.6706631929702898
"Cc1ccc(NC(=O)CSCc2nc(CC(C)C)no2)c(Cl)c1
",4.10182,0.780600440161,2.313452753743064
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc2ccccc2n1
",2.97752,0.583936892954,2.611276276784201
"CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)c1ccc(C)c(N2CCNC2=O)c1
",-0.44358,0.701635635231,4.295265729663711
"COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n12
",0.8408,0.321937666908,4.855905212166404
"CCc1nc(COC(=O)Cc2csc(CC)n2)cs1
",3.0103,0.7608025316689999,2.4691745845501583
"COc1cc(OC)cc(-c2nc3c4ccccc4n(CC(=O)c4ccccc4)c(=O)n3n2)c1
",3.6113,0.365475982138,2.3579514907422485
"CO[C@H]1[C@@H](C)C(=O)C12CCC2
",1.3905,0.576219079783,4.132166789083072
"CC(C)c1nc(C[NH+](C)Cc2ncnn2C)cs1
",0.6099,0.8784971332160001,4.299184650757427
"CCn1c(CNCC[NH+]2CCC(OC)CC2)nc2ccccc21
",0.8395,0.755714484439,3.4969253068429493
"CC[C@H](C)[NH2+]Cc1cc(OC)cc(OC)c1
",1.5657,0.8029237371719999,3.5871088889250338
"NC(=S)N1N=C(c2ccccc2)C[C@H]1c1cccs1
",3.1428,0.851088653798,2.7976303361221966
"COc1cc(C(=O)NC2(C)Cc3ccccc3C2)cc(Cl)c1OC
",3.6445,0.8956109367309999,2.3846945720726818
"CN(C)c1ncnc(Nc2ccccc2)c1[N+](=O)[O-]
",2.1944,0.670898939266,2.148026302015083
"Cc1nc(-c2cccc(C(=O)NCc3ccc[nH]3)c2)no1
",2.3031200000000003,0.769962949861,2.3091719936982478
"CCc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)C(=O)NC2=S)cc1
",3.4393,0.471310880813,2.31983525869443
"Cc1nc(CN2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)no1
",0.34472,0.88171712615,3.540192220526281
"Cc1ccccc1CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1
",3.40802,0.816416618448,2.074982174855774
"Cc1cc2c(c(=O)o1)[C@]1(C)C[C@](C)(O2)c2c(cc(C)oc2=O)O1
",2.51534,0.7418191202869999,4.808376654175536
"COc1ccc(Nc2ncnc(NCc3ccc(F)cc3)c2N)cc1
",3.5622,0.6212440126,1.9786896977151027
"O=C1[C@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1
",3.6114,0.7853577320049999,3.9635566858138866
"C[NH+](CC1CCC1)C[C@H]1CCC(C)(C)C1=O
",1.3065,0.7723061304800001,4.771102770792013
"C[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCN(C(=O)c2cnns2)C1
",1.8765,0.88560054021,3.4651933784098503
"Cc1cccc(OCCN(C)C(=O)Nc2ccc(C)cc2C)c1
",4.15456,0.8658495103370001,1.878551551819989
"COc1ccc(CNC(=O)NCc2ccnc(-n3cccn3)c2)cc1O
",1.9809,0.63230944061,2.2857845663867358
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)C(=O)N[C@H]1CCCC[C@H]1O
",0.266,0.582494698861,4.059271842152423
"CC[C@H]1Oc2cc(C)ccc2[C@@H]1[NH2+]C
",1.40032,0.760667428456,4.173317115895694
"CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cccc(F)c2)c1
",4.1298,0.7689783943199999,2.4147347268037507
"CC[C@H](C)N1C(N)=[NH+]C[C@H]1c1cccc(COC)c1
",0.3835,0.8243307121510001,4.032843830320683
"CC[NH2+][C@H]1CCN([C@@H](CC)c2cccs2)[C@@H](C)[C@H]1C
",2.8814,0.872601713969,4.7759690946661175
"CC(C)CCN(C(=O)[C@@H]1CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.74,0.644820569428,3.1224076374109995
"Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)sc1C
",5.26954,0.425383580398,2.8047460412210725
"O=C(Nc1ccccc1F)[C@@H]1CSCN1C(=O)C=C1CCSCC1
",3.1191,0.824477920408,3.3958495872839585
"CC1(C)CN(C(=O)c2cc(F)cc(F)c2)CC[S@@]1=O
",1.9479,0.795926347593,3.387451561955188
"C[NH+](C)C1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccco2)CC1
",2.4887,0.527770911906,3.071370179120501
"CCc1nsc(N2CCN(Cc3ccc(C)s3)CC2)n1
",2.79262,0.863885218578,2.4762510739060275
"CC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)cc1
",2.04032,0.7927535680679999,2.544492035372812
"Cc1cc(CCCC(=O)N2CCC([NH+]3CCC[C@H]3C(N)=O)CC2)c(C)s1
",1.21124,0.7908145074609999,4.398886105587619
"CCc1cnc(CN(C)C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)s1
",3.02102,0.775795628882,2.9022124339341264
"CCNS(=O)(=O)[C@H]1CC[NH+](CC(=O)Nc2cc(C)on2)C1
",-1.48198,0.628093391403,4.6007831296196064
"Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1N
",2.93034,0.512137684619,2.094333023767195
"Cc1n[nH]c(C)c1CCC(=O)NC[C@@H](c1ccccc1)N1CCOCC1
",2.1488400000000003,0.800273104275,2.7339670219214813
"O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccc2c(c1)OCO2
",4.2152,0.562131253626,2.8749535707117437
"Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(Cn2cc(Cl)cn2)o1
",3.64672,0.5376318738600001,2.3193820054074124
"O=c1c(=O)n(-c2cccc(Cl)c2)ccn1Cc1ccc2c(c1)OCO2
",2.4296,0.676061960354,2.288978159253565
"CCO/C(=N/C(=O)c1ccccc1F)NCc1ccccc1
",3.1482,0.687309461918,2.2193585220219223
"COc1ccc(F)c(N2CCC[NH2+]C3(CCCCC3)C2)c1
",2.3107,0.907796822427,3.7752874227512754
"C[C@H]1C[C@@H](C)CN(C(=O)[C@@]2(C)Sc3ccccc3NC2=O)C1
",2.994,0.8016374072470001,3.512437191333168
"Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CCC[C@@H](C)CC2)c1
",3.22202,0.844093561442,3.3865571973368844
"C#Cc1cccc(NC(=O)C[NH+](C)CC(=O)NCc2cccs2)c1
",0.499,0.654813803849,3.648610535542861
"COC(=O)c1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc1
",3.5851,0.5117748104209999,2.262397288252407
"O=C(C[C@@H]1CCC[NH+]1Cc1ccco1)c1ccc(F)cc1
",2.239,0.858421510544,4.093400918896469
"Brc1cc(CNCCc2nnc3n2CCC3)cs1
",2.3806,0.8581977977140001,2.650967240215428
"COc1ccc([N+](=O)[O-])cc1C(=O)N[C@H](c1ccccn1)C(C)C
",3.1255,0.6402597108,2.609405105678608
"COC(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1
",2.0189,0.594572343147,2.129015719519522
"CS(=O)(=O)N1CCCN(Cn2ncc3ccccc3c2=O)CC1
",0.3213,0.8254062111630001,2.24567137060697
"C[C@@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C1CC1
",1.704,0.900952001111,2.754275079328547
"N#Cc1cc(Cl)ccc1N1CCN(c2ncnc3ccsc23)CC1
",3.5429800000000005,0.6867079543610001,2.436736979814194
"CNC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1
",1.9735,0.9362266447700002,2.5783407225420536
"CC(C)c1cc(C(=O)N[C@H](C)C[NH+]2CCc3ccccc3C2)on1
",1.5575,0.883604563685,4.2174187946878305
"CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1
",3.7004,0.515395132503,2.832785803662393
"Cc1ccc([N+](=O)[O-])c(C(=O)OC2CCC2)c1
",2.61252,0.457071632149,2.0222802942151383
"O=C(NCc1ccccn1)N1CCC[C@H]1c1ccc2c(c1)OCO2
",2.857,0.935380718455,2.635671519546431
"COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc(F)cc2)CC1
",2.94442,0.577206184803,2.377749434703629
"O=C(C[NH+]1CCC(COc2ccc(Cl)cc2)CC1)Nc1ccnn1C1CCCC1
",2.964,0.7206933389810001,3.3439950572678327
"NS(=O)(=O)Cc1ccc(F)c(F)c1
",0.7533,0.790635326381,2.000254229646835
"CC[C@@](C)([C@H](N)c1sccc1C)[NH+]1CCCC1
",1.90372,0.848555604192,4.99964069230346
"Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12
",4.70302,0.594057773575,2.801581575929463
"COc1cccc(-c2c(C(=O)[O-])nnn2-c2ccc(OC(F)(F)F)cc2)c1
",2.205,0.678250836998,2.5808225772226367
"CCOC(=O)c1sc(-c2cscc2C)c(CC)c1N
",4.106319999999998,0.831188664382,2.841689771926884
"CCCc1nnc2sc(/C=C/c3ccco3)nn12
",2.9017,0.7174143562049999,2.8211756582125247
"CCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cccc(OC)c21
",3.675,0.653480746717,2.2094633240887305
"Cc1nc(CNC(=O)N(Cc2cccs2)C2CC2)no1
",2.31372,0.919025944486,2.5434202488327333
"COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)c(C)c1
",2.80104,0.859152384711,1.9675096977151032
"Cc1cccc(NC(=O)NCc2ccc(Br)s2)c1C
",4.44914,0.815494823538,1.988118899983153
"Cn1c(=O)c2cc(S(=O)(=O)NC[C@@H](O)COc3ccccc3)ccc2n(C)c1=O
",-0.0446,0.5708631844259999,2.7020208770559684
"CCCNC(=O)C1CCN(C(=O)N[C@@H](C)c2ccc(C)c(F)c2)CC1
",3.14292,0.846136150224,2.4824539726478387
"CSCc1ccnc(N2CCN(CC(F)F)CC2)c1
",2.3317,0.828311669769,2.434002789678363
"C[C@H](Sc1ccccc1F)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
",4.9767,0.341508516591,2.6564885469274198
"CC[C@@H](NCCc1ccc(O)c(OC)c1)c1ccc(F)cc1F
",3.9624,0.7829331474150001,2.560572411200884
"C[C@@H](CNC(=O)NC[C@@H]1CCCO1)Nc1ccccc1
",1.9652,0.748756227741,2.7983181693003605
"Cn1c(NC(=O)CCC2CCCC2)cc(=O)n(C)c1=O
",0.9929,0.905712075838,2.2975146765103176
"Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3[C@H](C(=O)[O-])C3(C)C)CC2)c1
",0.97414,0.84092356676,3.3110496892231613
"O=C(Cc1ccccc1)NCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
",4.1554,0.6970693214429999,1.9654352586944288
"Cc1nnc(CN(C)C(=O)N[C@@H](c2ccc(Cl)cc2)C2CCC2)n1C
",3.45972,0.8675376787729999,2.9057991231495137
"O=C(COCc1cc(-c2ccc(F)cc2)on1)NC1CCCC1
",3.0561,0.8785649825749999,2.1805487281977136
"CS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCCC1
",0.4692,0.81838962993,2.5309336462132705
"Cc1cccc(CNC(=O)CN2CCc3c(F)ccc(F)c3C2)c1
",2.94772,0.926100017128,2.17696719313029
"COCc1cccc(NCc2cccc(C#N)c2)c1
",3.3167800000000005,0.871679729825,1.866475237230812
"Cc1nc(NCCN2CCCC2=O)cc(C2C[NH2+]C2)n1
",-0.52008,0.789021887879,3.4333004107760523
"CC1CCC(C#N)([C@]2(O)CCCC2(C)C)CC1
",3.64768,0.733757206644,3.8288355390475406
"N#CC[C@@H](O)c1ccccc1C1CC1
",2.51108,0.7886466469660001,2.859357621108538
"CC(C)c1sc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)nc1-c1ccccc1
",3.3696,0.790724014702,3.0410009440352974
"CC1(C)CN(c2ccc3c(c2)C[NH2+]CC3)C1
",1.1523,0.75736329736,3.711613090732948
"COc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1F
",1.1017,0.910425122652,2.9470293424458145
"COCC[C@@H](C)/C([O-])=N/S(C)(=O)=O
",-0.6226,0.464007240285,3.879872890858256
"O=C(NCc1ccccc1OCc1ccccc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",2.07,0.753933865851,4.202663817885059
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1
",1.90782,0.717166961084,4.042529666582197
"C[C@H]1C[C@H](c2cccc(F)c2)[NH+](CCn2cccn2)C1
",1.6882,0.907570735147,4.525901512826971
"O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)ccc(Cl)c1Cl
",4.6278,0.7723905330419999,2.0173265409015304
"O=C1c2ccncc2C(=O)N1c1ccc(Cl)c(Cl)c1
",3.189,0.747522006717,2.0566495240760414
"CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccncc1Cl
",3.7789,0.853538392421,1.996557355391415
"CCCOc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)c1
",2.68352,0.8347482937270001,1.77358035643757
"CCc1ccc(C(=O)NNC(=O)NCc2nc3ccccc3s2)cc1
",3.0029,0.623380531461,2.0568243130997192
"CCc1ccc([C@H](COC)[NH2+][C@H](C)c2cccnc2)o1
",2.2491,0.844851281188,4.094126601521497
"C[C@@H]1C[C@H](c2ccccc2F)N(CCc2nc3ccccc3c(=O)[nH]2)C1
",3.6878,0.7584654009819999,3.1668503036908846
"CC[C@@H](CSC)N(C)C(=O)Nc1ccn(-c2ccccc2)n1
",3.4776,0.867497936373,3.0251986365428403
"COCC[NH2+]C[C@](C)(O)[C@H]1CCOC2(CCC2)C1
",0.2965,0.689410236792,5.171095311138498
"CCC[NH2+][C@H](c1cc(C)sc1C)C1C(C)(C)C1(C)C
",4.0616400000000015,0.8066473828759999,4.2564772891691485
"[NH2+]=C1c2ccccc2CN1NCc1ccco1
",0.3057,0.8128842811220001,3.1105958126097875
"Cc1ncc([C@@H](C)[NH2+]CCCCC(F)(F)F)s1
",2.80852,0.783982711299,4.2937803551010525
"O=C(/C=C/NNC(=O)c1ccccc1O)c1ccccc1
",2.0232,0.447386564975,2.0740659281244795
"Cc1ccc2c(c1)c(=O)c(C(=O)N(C)Cc1ccco1)nn2C
",2.10712,0.745631622367,2.348704196050757
"Fc1ccccc1-c1noc(N2CCN(c3ccccc3F)CC2)n1
",3.3414,0.717003481561,2.1511066629416598
"Cc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)CN2C[C@H](c4ccccc4)CC2=O)O3)nc1
",3.49282,0.621545640221,3.201558936548423
"CCC(=O)Nc1cccc(NC(=O)c2sccc2NC(=O)c2ccncc2)c1
",3.9962,0.567573900487,2.113654852354971
"Cc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c(Cl)c1
",4.07762,0.621827285853,2.2904339317450475
"C[NH2+][C@H](c1cc(F)c(F)c(F)c1)c1ccc(Br)o1
",2.742,0.861310267808,3.8935564874921216
"COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)S[C@H](C)C3)cc1
",3.7798,0.394348077391,3.022257161772517
"CCc1ccc(C(=O)N(C)CC2CC([NH3+])C2)o1
",0.9345,0.859166819417,3.156972601907446
"Cc1ccc(C)c(OCc2cc(C(=O)NC[C@@H](C)O)no2)c1
",1.98104,0.856711816348,2.6500458480304534
"CCc1nc(-c2ccc(N3CCN(C(=O)COC)CC3)[nH+]c2)no1
",0.4081,0.805103126055,3.2553137404448678
"C[C@H]1CN(C(=O)CCn2cnc3ccccc3c2=O)[C@@H](C)CO1
",1.4224,0.868038668767,3.0310652972602297
"CCc1cccc(CC)c1NC(=O)NCc1ccc(-n2ccnc2)c(F)c1
",4.4579,0.647435483428,2.3003495382615955
"C[NH2+][C@H](COC(C)C)CSc1ccccc1C
",2.07392,0.757186198576,3.7049902746911747
"COc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
",3.7208,0.648953117422,1.9713966531720042
"Cc1cc(C)n(Cc2noc(-c3ccc(Cl)cc3)n2)n1
",3.25164,0.730159508618,2.163608103083744
"CCOCCC(=O)NCC(C)(C)C(N)=O
",0.0407,0.605966047933,2.325197024129361
"COC(=O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1
",3.9143,0.489591236625,2.133605507239567
"CCC[C@@](C)(CO)NC(=O)Nc1ccc(Sc2ncccn2)cc1C
",3.60882,0.6400537507280001,3.0625762851179803
"C[C@@H]1CCCC[C@@H]1NC(=O)NCc1ccc(C(=O)[O-])o1
",1.021,0.87192783563,3.3444383568714087
"CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
",3.5122,0.8028502531370001,1.7927513364633951
"C[C@H]1CCC[NH+]1CC(=O)N[C@@H]1CCCN(c2ccccc2)C1
",0.8388,0.8783494600789999,4.0978698836408585
"Cc1ccccc1S(=O)(=O)/N=C(\[O-])CCOc1cccc(C)c1C
",2.52846,0.593666231562,2.6301684683256816
"CC1(C)CN(C(=O)NCc2cccc(-n3cccn3)c2)CCS1
",2.9093,0.933321679551,2.6567341785682395
"CN1C(=O)CC[C@H](N[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1=O
",0.008,0.741256754316,4.722837472589734
"O=C1N[C@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)C(=O)N1Cc1cncs1
",1.2889,0.765326888838,3.979242642224836
"O=C(NCC(c1ccccc1)c1ccccc1)c1cn(C[C@H]2CCCO2)nn1
",3.019,0.6807821026540001,2.6962107082604265
"O=C1c2ccccc2N[C@H](c2cc3ccccc3[nH]c2=O)N1Cc1ccco1
",3.8878,0.5540522403779999,2.8883982328428104
"NC(=O)[C@H]1CCC[NH+](CCCNC(=O)/C=C/C2CC2)C1
",-0.7609,0.442570716705,4.618665279948333
"CCC(=O)[C@H](Cc1cccc(C)c1)n1nnc2ccccc21
",3.50262,0.706728188788,2.7254769775566654
"Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1O2
",4.75202,0.810717212655,2.2855586335590026
"CCc1cc(NC(=O)NC2[C@H](C)CCC[C@H]2C)n(C)n1
",2.9287,0.8848888074169999,3.3720459243039773
"COC(=O)NCCCC(=O)N(C)Cc1nccs1
",1.2377,0.7994983576019999,2.35880404137653
"COC(=O)N1CCC[C@H](C(=O)NC[C@@](C)(O)c2ccsc2)C1
",1.5502,0.887898325371,3.3067749809978415
"COc1ccccc1C[C@@H](C)[NH2+][C@@H]1CSCCC1(C)C
",2.7213,0.89902210001,4.118628741486794
"O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1N1CCCC1=O
",3.5842,0.748693928672,2.1773549955365343
"C[C@@H](C(=O)c1cccc(Br)c1)c1ccccn1
",3.8305,0.779009765107,2.494746575836837
"Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)C(=O)Nc2ccccc2Br)c1C
",4.56228,0.32066378870900003,2.414730937279433
"O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(-c2ccccc2F)o1
",2.3736,0.572431266895,2.767379307096002
"CC(C)n1cc[nH+]c1C1CCN(C(=O)c2cc[nH]n2)CC1
",1.626,0.940319978807,3.8659913127398617
"COc1c([C@H]2CCCN2C(=O)c2c[nH]c3ncccc23)c(C)nn1C
",2.59072,0.7935872933879999,3.1580548488078115
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1nccs1
",0.0534,0.74785826368,4.4225465537655175
"O=C1C[C@H](C(=O)Nc2cccc(CC(F)(F)F)c2)c2ccccc2N1
",3.8559,0.856864767681,2.7269257356674306
"CC1(C)CC[C@@H](CNC(=O)c2cnc3sccn3c2=O)c2ccccc21
",3.341,0.757958186339,3.1497620822125425
"Cc1ccc(SCc2nc(N)c3ccccc3n2)c(N)c1
",3.3949199999999995,0.5606148816359999,2.2234151588937063
"Cc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1F
",3.46976,0.8582176312090001,2.152719152034793
"CC(C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
",2.3713,0.946870324934,2.627268169336979
"O=C(CCc1cccc(OC2CCCC2)c1)Nc1ccc([N+](=O)[O-])cc1
",4.4875,0.561132883699,1.9646350279251976
"CC(C)C[C@H](C[NH+](C)C)n1c(=S)[nH]c2cnccc21
",1.82559,0.825127099497,4.201791067698313
"CCc1c(N)nnn1-c1ccc(Br)cc1C(F)(F)F
",3.1932,0.903479764703,2.7162733779136587
"CC[NH+](C(C)C)[C@@]1(C[NH3+])CCCCC1(C)C
",0.8805,0.7269976680429999,5.294559223641491
"CCCN[C@H](Cc1ccc(C(C)(C)C)cc1)c1[nH]cc[nH+]1
",3.4097,0.822397282991,3.68684108509338
"Cc1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1C
",3.50354,0.769228427921,2.3876174303267312
"CC[C@@H](C(=O)N1CCC(NC(=O)[C@H]2C[C@@H]2C)CC1)c1ccccc1
",2.9434,0.895016042958,3.010468796575004
"C[C@H]1C[C@@H](C)CN(C(=O)CCCc2cc(F)ccc2F)C1
",3.792,0.8023309697930001,2.8350571349246465
"COc1ccccc1-c1csc(NC(=O)c2ccc(Cl)cc2)n1
",4.7244,0.711393477359,1.7418873254213878
"CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C3[NH+]=c4ccccc4=[NH+]3)CC2)cc1
",-2.7706,0.596245401268,3.409825334279198
"CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C#N)c1C
",3.5793,0.529689372985,2.425567288385132
"NCC#Cc1cnc(NC(=O)C[C@H]2CCCCO2)s1
",1.351,0.8277608554320001,3.1588513151431776
"CCN(CC)C(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O
",3.8541,0.759220594632,2.4936920741041337
"Cc1ccccc1N1CC[NH+](CC(=O)NCc2ccccc2)CC1
",1.01632,0.8734892996200001,2.9636404962977103
"Cc1c(CCC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2cc3oc4c(c3cc12)CCCC4
",1.91362,0.663396380442,3.4290517531243445
"CC(C)n1nccc1NC(=O)C1CCN(c2ccc(Cl)nn2)CC1
",2.7625,0.913843957171,2.4458615370216936
"[O-]c1nc(-c2ccccn2)nc2c1CC[NH+](Cc1ccnc(N3CCOCC3)n1)C2
",-0.62,0.638373825118,4.301391623968699
"CCc1ccc(C2=CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1
",4.2269,0.759228608893,2.1933348778689385
"C[NH+]1CCC(Nc2ccc3cc(C#N)ccc3n2)CC1
",1.19548,0.8698585265809999,3.4835802516248595
"O=C(NC(CO)CO)NC1CC[NH+](Cc2ccccc2)CC1
",-1.1137,0.48609174093,3.4645123681757672
"Cc1ccccc1S(=O)(=O)/N=C(\[O-])c1occc1-c1ccccc1
",2.75082,0.53705509026,2.6398889125873044
"COc1cc2[nH+]c(N[C@@H](C)c3ccccn3)nc(N)c2cc1OC
",2.2164,0.748077837328,3.684714381696708
"CS[C@H]1CC[C@H](Nc2cc(C#N)c3ccccc3n2)C1
",3.80248,0.902107413508,3.3198645883985036
"O=C(c1noc2c1CCCC2)N1CCC(CN2CCOCC2)CC1
",1.7378,0.84957794992,2.5016050683453823
"Cc1ccc(NC(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)s1
",4.2583199999999986,0.825066713841,2.7029209150757416
"CN(Cn1c(-c2ccccn2)csc1=O)[C@@H]1CCc2ccccc21
",3.5486,0.713271085701,3.1052747760082786
"C[C@H]1Oc2ccc(C(=O)C3CCN(c4cnccc4C#N)CC3)cc2NC1=O
",2.77198,0.823099998988,3.111445038658946
"CCOc1ccc(CN(C)C(=O)c2cc(Cl)ccc2O)cc1
",3.7165,0.8877424512180001,1.8099649713103376
"C[C@@H]1CN(C(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)C(C)(C)CO1
",1.2716,0.887262979438,3.640699439118838
"C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn12
",3.8602,0.414261574021,2.6386662488060733
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)C[NH+]1CCC[C@@H]1C[NH+]1CCCCC1
",0.1396,0.753369197006,5.7145136795589515
"C[NH2+]C[C@]1(c2ccccc2C)CC[C@@H]1C
",1.85592,0.7787609711169999,4.116742768195976
"CCn1c(SCC(F)(F)F)nnc1-c1ccccc1OC
",3.628,0.7692302941779999,2.237119747753125
"CCOc1ccccc1NC(=O)N1CCC(c2nnc(C3CC3)o2)CC1
",3.7572,0.856360633768,2.310044874079047
"COc1ccc(-c2nc(C(C)C)cc3nn(CC(=O)[O-])c(=O)n23)cc1
",0.4399,0.681283788762,2.844234513768616
"COC(=O)c1ccc(CN(C)C(=O)c2oc3ccc(F)cc3c2C)cc1
",3.93912,0.642794552045,2.095458335617508
"Cc1ccc([C@@H](C)N[C@H]2CC[NH+](C3CC3)C2)cc1F
",1.60432,0.850846541271,4.515451602054091
"Cc1ccccc1NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1
",3.72022,0.894037474252,2.1098723967502
"COc1cccc(CN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(F)c(F)c2)c1
",1.4115,0.7473067306479999,2.9500921322857017
"COc1ccc(N)c(SCc2ccn(C(C)C)n2)c1
",3.3471,0.659936520824,2.457297129301006
"COc1cc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O
",4.98822,0.459129121021,2.7871461319966127
"COc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1OC
",4.4902,0.442931655824,2.0705807070927644
"Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",3.92622,0.694895690915,2.4727376541457136
"COc1cc2[nH]c([O-])c(C(=O)NCCc3ccc(Cl)cc3)c(=O)c2cc1OC
",2.2448,0.660472005772,2.5227968937750886
"CCOc1ccc(CNC(=O)[C@H](C)C2=C(C)N=N[C@@H]2C)cc1
",3.4659,0.855272106822,3.353527313910829
"C[C@]1(Cc2ccc(F)cc2F)CCC[NH2+]1
",1.6232,0.7735314949969999,4.037212013899099
"CC(C)CCO[C@@H]1CCN(C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)C1
",1.4328,0.77749580301,4.563344631447464
"C[C@@H](O)CN(C)c1ncnc2c1cnn2C
",0.1803,0.8207947494600001,3.104406791022936
"CO[C@]1(C)C[C@@H](NC(=O)N2CCC[C@@H](c3nc(C)no3)C2)C1(C)C
",2.4706200000000003,0.916290669508,3.9810655192553077
"CCNC(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
",2.5203,0.742139907591,4.1217432596790315
"CN(CC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1)C(=O)c1cccs1
",-0.3691,0.779194076859,3.8505794160917546
"Cc1cc(CNc2ccc(C#N)c(Cl)c2)ccc1Br
",4.8947,0.828767265341,2.041828914496941
"O=C([O-])CCS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",-2.2206,0.6025573996329999,3.2397397947998052
"CCc1c(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)cnn1-c1ccc(OC)nn1
",3.2477,0.648459771989,2.8415425532645915
"O=[S@@](Cc1c(F)cccc1Cl)Cc1nnnn1C1CC1
",2.2494,0.850938992481,3.2363144707064015
"COCCc1nnc(SC2CCCCC2)n1N
",1.6056,0.8177803516809999,2.6533692506003668
"CCn1c(=O)c(CCC(=O)Nc2cccc(C)c2C)nc2c(C)nn(-c3ccccc3)c21
",4.09866,0.481567581718,2.4902386654728588
"CC(=O)N[C@@H](CC(=O)NC1CCC(O)CC1)c1ccc(C)cc1
",1.98202,0.780733480687,2.5526022188931936
"O=C(NCCc1c[nH]c2ccccc12)NC[C@@H]1CCC[C@H](O)C1
",2.5607,0.6827652231460001,2.9159453219886604
"COC(=O)[C@@H](NC(=O)c1cc(OC)cs1)c1ccc(F)c(F)c1
",2.679,0.84602140331,2.831062624112974
"Cc1ccc2[nH]c3c(=O)n(Cc4nc(C)no4)cnc3c2c1
",1.92594,0.613557286204,2.5039035769669766
"COC(=O)c1nc(C)cc(N[C@@H]2CCCCC2(C)C)n1
",2.9523200000000003,0.852467169306,3.1707022229541533
"C[NH+](C)Cc1cn(C2CCN(C(=O)C[C@@H]3C=CCC3)CC2)nn1
",0.4424,0.818697377741,4.005544242494591
"Cc1cc(C)nc(N2CCO[C@@H](/C(N)=N/O)C2)n1
",0.04504,0.342657537879,3.2953468046035823
"Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1CC(C)C
",3.05462,0.607368496756,2.6923143130997205
"C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)n2nc(C(C)(C)C)cc2[nH]1
",0.932,0.834545122357,3.8923237542403353
"CC[NH2+]C[C@@H](CCC(C)C)c1ccccc1C
",3.09812,0.737046314743,3.5997005856568043
"Cc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1
",3.29852,0.680558344239,2.422528597600005
"O=C(C[n+]1cccc(C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
",2.5291,0.21995749701,2.4352810475638584
"Cc1ccc(C)c(Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)c1
",3.0781400000000003,0.816288370809,2.154721375659655
"C/[NH+]=C(/N[C@@H]1C[C@@H]1C)N1CCN(c2cccc(OC)c2)CC1
",-0.1184,0.622319688058,3.594882067195618
"COc1ccccc1CNC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
",3.768,0.613084832206,2.5690936830441427
"Fc1cccc(F)c1N[C@@H]1CCOC2(CCCC2)C1
",3.8685,0.849760756711,3.4355390014471503
"CCCC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(C)c(C)s2)C1
",2.43434,0.891816242871,2.8637125819522686
"C[C@@H]1CCC[C@@H](C)N1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
",3.3584,0.781645475391,3.1060371448444624
"O=C(CCSc1ccccc1)N(Cc1ccco1)c1nc2ccccc2s1
",5.6049,0.3731711113840001,2.2480632695303293
"Cc1ccc(C)c(-c2csc(NC(=O)C[NH+](C)CC(=O)Nc3ccccc3Cl)n2)c1
",3.17224,0.517170196899,3.3792216091520544
"CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C)nc2)C1
",1.80532,0.795454699462,2.411288921255851
"CC(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1
",2.0357,0.901108070564,2.32211779115225
"CC(C)[NH2+]CC/C=C/[C@H]1CCC[C@H](C)C1
",2.7308,0.527988427127,4.552326284679493
"COc1ccc(NC(=O)N[C@H](C)c2ccncc2)c(OC)c1
",2.9815,0.8813565058949999,2.3251259318282003
"O=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)c1ccc(F)cc1
",3.1946,0.745454748286,1.976996100009755
"C[C@]1(C(=O)[O-])NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
",-0.278,0.559004556812,4.379693162085702
"NC(=O)C[C@H]1CCC[NH+](Cc2cccc(O)c2)C1
",0.0625,0.7257222935590001,4.369386937051718
"CC(C)(C)OC(=O)N1CC(=CC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)C1
",3.4008,0.750943616646,3.523670176277993
"CCOC(=O)c1c(NC(=O)[C@]2(C)Sc3ccccc3N(C)C2=O)sc(C)c1C
",4.0075400000000005,0.578526034095,3.0252828827885003
"CN1C(=O)C(=O)N(CN2CC[C@@H]([NH+]3CCCC3)C2)C1=O
",-1.8825,0.515683159218,4.495575184992116
"Fc1ccc(-c2n[nH]cc2CN2CCOC3(CCC3)C2)cc1
",2.9707,0.938136180434,3.269036524259961
"NC(=O)N1CCC[C@@H](C(=O)N2CCC(OCc3ccc(F)cc3)CC2)C1
",2.124,0.89365314916,2.640420086370545
"Cc1noc(-c2ccc(N3CC[C@H](NC(=O)C4(c5ccccc5)CC4)C3)nc2)n1
",2.86672,0.716886894381,2.9440850254076185
"CC[C@@H](NC(=O)N1CCC[C@@H](CO)C1)c1c(C)nn(C)c1C
",1.90194,0.897736352636,3.2594881714139814
"Cc1ccccc1[C@@H](CC(=O)N1CCC(C)(C)C1)NC(N)=O
",2.35302,0.896451941894,2.8062095050291926
"CC1(C)CSC[C@H]([NH2+][C@H](C(=O)[O-])c2ccccc2)C1
",0.5727,0.8933913355940001,4.68194629766466
"CCN(Cc1ccco1)C(=O)[C@@H](C[NH3+])CC(C)C
",1.5323,0.808309676419,3.4078079788578983
"COc1ccc(/C=C\C(=O)Nc2nn(C)c3c2[C@H](c2cccs2)CC(=O)N3)cc1OC
",3.6248,0.558654042005,3.3279980332630146
"Cc1ccccc1COC1CCN(S(=O)(=O)c2cccs2)CC1
",3.42642,0.8119864482670001,2.159537675071736
"COCCCC(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2
",2.1751,0.791587648874,2.59888776045192
"CC(=O)c1ccc(/N=C/c2cc(C)c(C)c(Br)c2O)cc1
",4.72474,0.616922469967,2.4900703410799436
"Nc1ccc(N)c(-c2ccccc2)n1
",1.913,0.717116156136,1.9910425087690624
"CCOc1cccc([C@@H](C[NH3+])N2CCN(c3ccccc3)CC2)c1
",2.1905,0.88748981829,2.789568622162124
"C[C@H](CCOc1ccccc1)C(=O)Nc1nccs1
",3.1868,0.8683395358689999,2.431039566891428
"Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C)s3)C2=O)cc1
",3.83124,0.768590528392,2.2599824926248817
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)CSCC(F)(F)F
",3.36722,0.812886782437,2.1904348549410475
"Cc1ccc([N+](=O)[O-])c2c1[C@@H]([NH+]1C[C@@H](C)O[C@H](C)C1)C(C)(C)O2
",1.80742,0.670935307694,4.891638718782773
"CCCC[C@@H](C)[NH2+][C@H]1CC(C)(C)OC1(C)C
",2.4746,0.767785978352,4.671897685179952
"CCCCn1nnnc1Cn1cnc2sc(-c3ccccc3)cc2c1=O
",2.9599,0.519162890901,2.456012485415078
"CC(C)n1cc(NC(=O)C(=O)N[C@@H](C[S@@](C)=O)c2ccccc2)cn1
",1.6385,0.770636862272,3.346100732678116
"[NH3+][C@H]1CCCO[C@@H]1c1ccc(-c2ccccc2)cc1
",2.8156,0.8729602587049999,3.1415679335759186
"O=C(CSc1n[nH]c(N/N=C/c2ccc(F)cc2)n1)Nc1ccc(F)cc1
",3.2597,0.322701184993,2.2919141275184955
"CCc1cnc(NC(=O)C(C)(C)CC)s1
",3.0802,0.846496831997,2.4767127341885318
"C=CCN(CC(=O)[O-])C(=O)c1ccc(C[NH3+])cc1
",-1.1934,0.676594093233,3.289969586117503
"COc1ccc(-c2cc(C(=O)N(C)CCc3ccccn3)c3ccccc3n2)cc1
",4.6201,0.455288918656,2.0798013536930977
"CC[S@@](=O)[C@H]1CCC[C@H](NC(=O)NCc2ccccc2OC(C)(C)C)C1
",3.7429,0.767033245593,3.5659683236100697
"CC(=O)c1c(C)cc(C)c(C[S@@](=O)[C@@H](C)C(=O)N2CCCCCC2)c1C
",3.85426,0.709178551905,3.4417797981963805
"CN1C(=O)CN(Cc2noc(C3CCCC3)n2)C(=O)c2ccccc21
",2.346,0.857617434293,2.510326236176644
"[NH3+]C1CC(NC(=O)[C@H]2CSc3ccccc32)C1
",0.765,0.8265603378120001,3.720708114298377
"CC(=O)Nc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)c1
",3.3452,0.783551913364,2.5579098166672156
"Cc1ccc(C)c(S(=O)(=O)N[C@H](C)CCCO)c1
",1.7427400000000002,0.8342520318709999,2.4914175353728094
"O=C(CCc1c[nH]c2ccccc12)n1nnc2ccccc21
",3.1856,0.620793462054,2.164132824642378
"C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H]1Cc2ccccc2C(=O)O1
",2.43092,0.516656974291,2.888852548854244
"C[C@](NC(=O)NCC1CCOCC1)(C(=O)[O-])C(F)(F)F
",-0.2169,0.7755281816680001,3.598182581840549
"COCCOC(=O)c1cc(C(C)C)n(C)n1
",1.3467,0.567579133424,2.48894382418554
"Cc1ccccc1CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
",2.73494,0.900526859866,1.8954235732207876
"Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1
",5.41034,0.552996342994,3.1448170691710766
"COCCC[C@@H]1CCCCN1C(=O)c1cnc(N2CCCCC2)nc1C
",3.19662,0.718483975317,2.827760868075327
"C=CCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2[O-])cc1
",3.0852,0.429573264627,2.7145128270371033
"CCC[NH+](CC1CCCCC1)Cn1nc(C(C)(C)C)ccc1=O
",2.3735,0.874507985849,3.9739575073547315
"CSc1ccc([C@H](O)c2cc(C)c(Cl)cc2C)cc1
",4.76044,0.78680000014,2.5915259789409184
"COc1ccc(C)cc1NC(=O)c1ccc(SC)cc1OC
",3.98642,0.817612930135,1.8505387418021415
"COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)ccc1Cl
",5.6484,0.5140076835949999,2.6828888531451565
"Cc1nonc1-c1noc(CCC(=O)[O-])n1
",-0.8894799999999999,0.6859455987399999,3.2741700138098704
"O=C(CSc1ccncc1)Oc1ccc(Br)cc1
",3.5418,0.478283531567,2.0296109881220925
"O=C(C[C@H]1CCC[NH2+]1)c1nccs1
",0.4417,0.729796513679,4.77953755777029
"CC1(C)CCSC[C@@]1(Nc1ccccc1Br)C(=O)[O-]
",2.5128,0.915118985332,3.869691067698313
"COc1ccc2nc(/N=C(\N)NC(=S)Nc3ccc(Cl)cc3)nc(C)c2c1
",3.53302,0.342973625553,2.505797216898751
"COc1ccc(C(=O)NCC(N)=S)cc1O
",0.4167,0.6782409076639999,2.0021001748116594
"C[NH2+]Cc1cccc(SCc2cccnc2OC)c1
",2.0757,0.8239248251100001,3.065363349118922
"Cc1[nH+]ccn1CCCC(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C
",3.18332,0.520707685918,3.4156883221109133
"COc1ccccc1OCC1=C[C@@H](C(=O)N(C)Cc2nc3ccccc3[nH]2)N=N1
",3.3272,0.6565641453959999,3.3126828276054194
"COc1ccccc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc23)CC1
",0.27498,0.582162766606,4.008825616354081
"Cc1cc2ncn(C[C@H](O)COc3cc(Cl)ccc3Cl)c2cc1C
",4.39984,0.6980567272050001,2.7339299047601227
"COc1cccc([C@H](C#N)NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1OC
",3.18838,0.8663729472830001,3.1909488189687734
"CC[NH2+]C[C@@H](CCC(C)C)c1ccccc1F
",2.9288,0.7452906247650001,3.6410122059514034
"CC[C@@H]1C(=O)NCCN1S(=O)(=O)C[C@@H](C)CCl
",0.4015,0.7586495390260001,3.6710652422216272
"Cc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)cc1
",5.47092,0.607676610827,1.5557462023653381
"COc1cccc(C[NH+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1
",1.4982,0.573069727512,3.836746084218306
"Cc1ccc(S(=O)(=O)NCCc2csc3nc(-c4cccs4)nn23)cc1C
",3.65714,0.504637769017,2.5736384493505096
"CC1(C)CC(=O)c2cc(C(=O)N(Cc3cccc(F)c3)C[C@@H]3CCCO3)c(=O)[nH]c2C1
",3.4905,0.7761920494310001,3.109268843487273
"O=S(=O)(/N=C(\[O-])CCc1nc(-c2cccnc2)no1)c1ccc(F)cc1F
",1.4901,0.463763821298,2.9224024800566455
"Cc1cc(Cl)cc2c1OCCC[C@@H]2NCCc1cccc(C(N)=O)c1
",3.79332,0.828338355757,2.7851233211805084
"NC1=NC(=O)[C@@H](CC(=O)N[C@H]2CCc3ccc(F)cc32)S1
",1.276,0.890840858144,3.2777619679058088
"N#CCOc1cccc(CNC(=O)c2cnc(Cc3ccccc3)s2)c1
",3.5662800000000003,0.67941215472,2.2399541858199346
"COc1ccc(CC(=O)N2CCc3nc(NC(C)=O)sc3C2)cc1
",2.2375,0.924644347813,2.176274885437984
"N/C(=N/OCc1cccc(F)c1F)[C@H]1CCOC1
",1.7901,0.510986517662,3.1655166869565217
"Cc1cc(C)nc(-n2nc(C)c(CC(=O)OC[C@@H]3CC=CC[C@@H]3C)c2C)n1
",3.5839800000000004,0.5810937134849999,3.5104550837575537
"CCOc1cccc(N[C@H]2CC(C)(C)OC2(C)C)c1
",3.8433,0.8667076925399999,3.0942984641480185
"CCCC(=O)N(CC(=O)Nc1ccc(F)cc1)C(C)C
",2.8013,0.865261302926,1.8811106671863111
"CC(C)(C)OC(=O)CSc1ccnc(C(=O)[O-])c1
",0.8789,0.6046305406979999,2.8151423490688376
"Clc1cccc[n+]1CCc1ccccc1
",2.8702,0.546936151897,2.27891004188084
"Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)nc(C)c1C
",4.43946,0.622056381259,2.093654126417526
"CCN1CCc2c(sc(NC(=O)c3ccnn3CC)c2-c2nc3ccccc3s2)C1
",4.8715,0.462760710899,2.679419390828377
"COc1ccccc1N1CCN(CCNC(=O)c2cccc(C)c2)CC1
",2.55562,0.865149506751,1.8011857971559682
"CC(C)C[C@](C)(NS(=O)(=O)N1CCC(C(C)(C)C)CC1)C(N)=O
",1.869,0.772917902837,3.229529936461641
"CCOc1ccc2c(c1)CN(C(=O)N[C@H]1CCCn3c(C)nnc31)CC2
",2.58802,0.91615066626,3.0234660988445574
"Cc1ccccc1C(=O)N1CCC([C@@H](NC(=O)c2cccs2)C(=O)NC2CC2)CC1
",2.98592,0.7393746884319999,2.741928234879269
"CCc1ccc(CC)c(NC(=O)NCc2n[nH]c(=S)n2C2CC2)c1
",3.72209,0.678752106047,2.5037880278706157
"COC(=O)c1ccc(CSc2ccncc2)cc1
",3.1605,0.61555122307,1.8227201597197256
"COCCCn1c(SCC(F)(F)F)nc2ccccc2c1=O
",3.0874,0.457489960875,2.2368101163292518
"Cc1c(NC(=O)C2=Cc3cc(F)ccc3OC2)cnn1-c1ccccc1
",3.73432,0.7612800943539999,2.43963748946366
"Cc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2
",4.6620599999999985,0.623325636581,2.339656967739586
"Cn1cc(C(=O)N2CCC[C@H](C(=O)CCc3ccccc3)C2)cn1
",2.4742,0.8477909035369999,2.6027218280866347
"Cc1cc(NCC(C)(C)[NH+]2CCc3ccccc3C2)n2ncnc2n1
",1.26442,0.761363705232,4.05454084555754
"COC(CN1CC[NH+](Cc2cc(C)ccc2O)CC1)OC
",0.02002,0.747154804428,3.7559833857515943
"CN[C@H](C[NH+](C)C)c1cc(F)cc(F)c1
",0.3698,0.758027182281,3.960175805107891
"Cc1cc(N2CCC3(CC2)OCCO3)n2nc(-c3ccco3)nc2n1
",2.03602,0.708929892096,3.3368744734161666
"CCO[C@@H](C)[C@@H]([NH2+]C)[C@@H]1CCOC2(CCCC2)C1
",1.7126,0.818941187673,5.090997036940037
"O=C([O-])[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)CC[NH2+]1
",-3.0604,0.633483925895,4.175389065468752
"COc1cccc(NC(=O)N2CCC[C@@H](c3nncn3C3CC3)C2)c1
",3.0331,0.917366028436,2.8089119994036937
"N#CCN(C(=O)COc1ccc(C(F)(F)F)cc1)C1CCCC1
",3.3789800000000003,0.764489034619,2.2780109268199884
"CCc1cc([C@@H]2CCC[NH2+]2)cc(CC)c1Cl
",2.8631,0.8279649858529999,4.2741192385753815
"Cc1cccc(NC(=O)N(CC[NH+](C)C)Cc2ccc(F)cc2)c1C
",2.62114,0.827851858341,2.7819007345044007
"CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nc2ccccc21
",3.90854,0.560075968215,2.5649320950046857
"COc1cccc(NC(=O)[C@H]2CCCN2c2nnc(N3CCCC3=O)s2)c1
",2.281,0.848512200775,2.8671621688520545
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)CSc2ccc(F)cc2)c1C
",3.14954,0.59212900464,2.5223037142291744
"CN(C)c1cc(C(F)(F)F)cc(-c2cccc(-c3ccn(C)n3)c2)n1
",4.2339,0.682956377342,2.4951749819960405
"CC(C)[C@@H](C)CC(=O)N(C)c1cccc2ncccc12
",3.8798,0.817018000996,2.7365044607163918
"CC1CCC(CN(C)C(=O)CC2(O)CCCC2)CC1
",2.9663,0.8422485724169999,2.5530863890978117
"Cc1nnnn1/C(=C\c1ccc(F)cc1)C(=O)N1CCC[C@@H](C(N)=O)C1
",0.84262,0.828172314558,3.0983820861996687
"CC(=O)Nc1cc(S(=O)(=O)Oc2cc(C)ccc2Cl)ccc1F
",3.5136199999999995,0.830285669586,2.094239524834876
"O=[N+]([O-])c1ccc(Nc2ccc(OCc3noc(C4CC4)n3)cc2)cc1
",4.1778,0.482681864835,2.176383335617506
"CCn1c(C[NH3+])nnc1S[C@@H]1CCOC2(CCCCC2)C1
",2.0139,0.928050030987,4.39222958572612
"CC(C)S(=O)(=O)NC[C@@H](Cc1cccc(F)c1)N1CCCC1=O
",1.6869999999999998,0.826492345924,2.9872494372997864
"NC(=[NH2+])C[C@H](c1ccccc1)N1CC[NH+]2CCCC[C@@H]2C1
",-1.0129,0.5158917240199999,4.993504491148567
"FC(F)(F)c1ccnc(NCCNc2[nH+]cccc2C(F)(F)F)n1
",2.8523,0.6369734900249999,3.526715321472535
"Cc1cc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)c(C)n1C1CCCCC1
",2.68474,0.917534925727,3.450819983314833
"CNC(=O)C1CC[NH+](Cc2ccc(N)c(F)c2)CC1
",-0.0512,0.691830681986,3.7194707142066656
"C[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CN1CCOCC1
",1.8832,0.6056115926560001,2.7562921227393455
"COc1ccccc1Cn1c([C@H](C)NC(=O)c2ccccn2)nc2ccccc21
",3.9792,0.525266399168,2.520265794638385
"C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1
",4.6744,0.356804594595,2.3213623645263444
"COc1ccc(CNC(=O)c2ccc3c([O-])nc4c(-c5cccc(C)c5)nnn4c3c2)c(OC)c1
",3.27372,0.400000946517,2.7969112935585585
"C[C@@H](CCC(C)(C)C)NC(=O)N1CCO[C@H](C#N)C1
",2.13518,0.8547177925730001,3.6464629885209714
"Cc1cccc(C2=CCN(C(=O)C[C@H]3CCOc4ccccc43)CC2)c1
",4.56712,0.778167560146,2.8556011838648008
"OCc1ccc(-c2c(-c3ccccc3)[nH+]cn2[C@@H]2COC3(CCCC3)C2)o1
",3.9957,0.733447774982,4.4473638344459685
"N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCC2
",4.20248,0.8116976833409999,2.2539415248344103
"Cc1ccc(C)c(OCc2nc(CC(=O)Nc3ccccc3C)cs2)c1
",4.82856,0.650043213961,2.0251640008981724
"CCCn1/c(=N/C(=O)CCc2cccnc2)[nH]c2ccccc21
",2.8345,0.782027369472,2.667063309139161
"COC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2ccccc21
",1.1913,0.7977037550980001,2.71531389884796
"CN(C)C(=O)Cn1ccc2cc(NC(=O)[C@H]3C[C@@H]3c3ccco3)ccc21
",3.0647,0.759046603133,3.1767219128384934
"CC[C@@H]1COCCN1C(=O)N[C@@H]1CCN(CCCc2ccccc2)C1=O
",2.0405,0.8494462342649999,3.1242816883062705
"Cc1cnc(CCNC(=O)N2CC[NH+](CC(C)C)CC2)s1
",0.56012,0.8508708256049999,3.8668230206929257
"SCCCCCCSc1ncccn1
",3.0589,0.332127257332,2.446153005954802
"COc1cccc(N2CCN(C(=O)c3cccc(OC)c3OC(F)F)CC2)c1
",3.2676,0.742869948386,2.0990159185672383
"C[C@H]([NH3+])c1cc(F)ccc1OCCCC#N
",1.81118,0.7791016023289999,3.2854798679460124
"O=C(CSc1nnc2n1CCCCC2)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1
",2.445,0.672291749209,3.1518422395136456
"C=C(C)COc1ccccc1NC(=O)c1ccc(Cl)cc1
",4.5472,0.786788148686,1.7099067234308656
"CC(C)C[C@@H](CO)NC(=O)Nc1ccc2c(c1)COC2
",2.2453,0.775135287453,2.8228782069701364
"CSC[C@H](C)N(C)C(=O)Nc1ccccc1C(=O)N1CCC(C)CC1
",3.7739,0.8404763605159999,2.809265343885299
"C[C@@H](CC#N)Sc1ccccc1NC(=O)NC[C@H](C)c1ccsc1
",5.06758,0.651059485776,3.3340463964977864
"CCC(=O)N(CC)C[C@H]1C=c2ccccc2=[NH+]C1=O
",-1.4178,0.763405629701,4.18105419151209
"CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCC2)cc1
",4.2267,0.673838713072,2.027783535000633
"Cc1cc(Oc2ccc(F)cc2Cl)ccc1S(N)(=O)=O
",3.22722,0.930312788682,1.9866593851350276
"COc1ccc(OC)c(N2C[C@H](C(=O)N(C)C)CC2=O)c1
",1.1449,0.845549457689,2.5052090395296656
"CCn1nnc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21
",2.6708,0.6927656633339999,2.304476011294705
"[NH3+]C1(CC(=O)N2CCCSCC2)CCC1
",0.5066,0.76473168763,3.3855408111116088
"CCOC(=O)[C@@H](NC)c1c[nH+]cn1C(C)C
",0.7067,0.765194690082,4.349496268986832
"Cc1cnn(-c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2)c1
",2.51422,0.7482198711470001,2.003553620127517
"C[C@@](O)(CNC(=O)C(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2
",1.1945,0.691935897943,2.7682889517857205
"Cc1cccc(O[C@@H](C)CNC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",2.31482,0.817427526266,3.3799500928408395
"O=c1cnc2ccccc2n1Cc1noc(C2CCCC2)n1
",2.4854,0.741345197339,2.370664185589124
"Cc1nc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)nn1-c1ccc(Cl)cc1
",3.1236200000000003,0.6775069719329999,2.6565807454521515
"CC(=O)Nc1cccc(CNC(=O)c2cccc(OCC(F)F)n2)c1
",2.6139,0.802814241675,2.252932335077741
"CN(C)c1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1
",1.9744,0.669025428033,2.8206958169298773
"CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)CC1
",0.1069,0.648677210508,4.046280532378841
"Cc1ccc(CC(=O)Nc2cccc(SC(F)F)c2)cc1O
",4.19652,0.7790059151209999,2.1162555135549788
"COc1ccc(C(=O)NC[C@@](C)(O)CSC)cc1OC
",1.5476,0.80672437019,2.7050188663107964
"CN(C(=O)c1ccncc1)C1CCN(c2ncnc3ccccc23)CC1
",2.7658,0.7248478347689999,2.2538622829859283
"CC(C)(C)[S@](=O)CCNC(=O)c1cc(=O)c2ccccc2o1
",2.07,0.939163105302,2.966628735798423
"O=S(=O)(c1cccc2cccnc12)N1CCN(CCc2ccccc2)CC1
",2.7838,0.677898594304,1.9699401780016041
"C#CCn1/c(=N\C(=O)c2ccn(C(C)C)n2)sc2cc(C)ccc21
",3.16292,0.67924097137,2.8086018051381245
"Cn1cc(CCNC(=O)[C@@H]2CCCO2)c2cccnc21
",1.411,0.925623991941,2.8064995029155706
"COC(=O)[C@H](CC(C)C)N[C@@H]1CCO[C@]2(CCOC2)C1
",1.5018,0.783350398792,4.1931098982594035
"O=C(C1CCCCC1)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
",3.1088,0.832698684655,3.1294524412089335
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)Nc1c(C)nn(CCOC)c1C
",3.57884,0.8423832584569999,3.3440426531822784
"O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.3706,0.721671562682,2.8025711819340184
"O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1cccc(F)c1
",3.7024,0.507061996026,2.1773830703549444
"CC(=O)Oc1ccccc1/C=C\C(=O)[O-]
",0.375,0.4150294711900001,2.543582649760765
"O=C(NC[C@H](O)CN1CCOCC1)C(=O)Nc1cccc(O)c1
",-0.86,0.549839034303,2.626835743301477
"[NH3+]CC#Cc1cc(F)cc(CSC[C@H](O)CO)c1
",0.0055,0.678982004149,3.8382988046035806
"CC1CCC(NC(=O)N(CC[NH+](C)C)Cc2ccco2)CC1
",1.5144,0.844876972873,3.2293208757971783
"C=CCNC(=O)N1CCCSC[C@@H]1CN1CCOCC1
",1.0217,0.7983940071,3.2075032164434223
"O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCC[C@@H](O)C1
",2.0797,0.849780455043,2.459958103686452
"O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2c(Br)cccc21)c1cccnc1
",3.9889,0.559548886374,2.920823886753213
"CC(C)[C@@H]([NH2+]CCCc1nnc2n1CCCCC2)c1ccccc1Cl
",3.5512,0.7481355326289999,3.660406230172924
"CNc1cncc([C@H]2CCCN(S(C)(=O)=O)C2)n1
",0.6573,0.888596487585,3.133906189218965
"C[C@H](Cc1ccco1)[NH2+]C[C@H]1C=C[C@@H]([NH3+])C1
",-0.0394,0.694832097437,5.416708128892736
"CC(C)(C)c1ccc([C@H](C#N)NC(=O)[C@H]2CSC(=O)N2)cc1
",2.48998,0.896197763821,3.4031489406447517
"Cc1cc2cc(C(=O)Nc3cccc(-c4ncon4)c3)oc2cc1C
",4.35194,0.577219824842,2.442010851561257
"Cn1cc([C@H](O)CNC(=O)Nc2ccc(F)cc2OCC(F)F)cn1
",2.0582,0.7101140131910001,2.9978981198050314
"CCn1ccnc(N2CCC(Oc3ccc(C)cc3)CC2)c1=O
",2.61942,0.8677169199979999,2.226892919826982
"CSC(Nc1ccc(F)cc1)=C(C#N)C#N
",2.85936,0.8092871192800001,2.5664799438798003
"COc1cc(/C=C/C(=O)Nc2ccc(N(C)C)nc2)ccc1OCC#N
",2.71048,0.767498620844,2.3723089415184564
"COc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1
",4.6284,0.6649972953369999,1.73097862338801
"O=C(OC[C@@H]1OC(=O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
",2.6297,0.587796435421,3.0549432457008727
"CCOC(=O)Nc1ccc(OC(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)cc1
",4.1141,0.465300603041,4.239536291169953
"C[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1ccccc1F
",3.5338,0.8091265144930001,2.7546655526235373
"Cc1cccc(-n2cc(-c3ccnc(N[C@@H](C)Cc4ccncc4)n3)cn2)c1
",4.0758199999999984,0.533399153169,2.8782145555444973
"Cc1ccc(NC(=O)C(=O)N2CCC(OCc3ccccc3)CC2)cc1
",3.14132,0.8485871179090001,1.9543279510021208
"COc1cc([C@H](C)Nc2nccc(C(F)(F)F)n2)cc(OC)c1OC
",3.6943,0.827039157933,2.7834122256480374
"C[C@@H](C#N)CNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)(C)C
",1.42928,0.7325092287180001,2.708821932601684
"C[C@@H](NC[C@@](C)(O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
",2.7875,0.8347445612379999,2.8570385649628047
"O=C1CC[C@H](COC(=O)c2cccc(F)c2)N1
",1.2611,0.814502291287,2.605025421990684
"Cc1cccc(NC(=O)Nc2cn(C)nc2C(N)=O)c1
",1.4714200000000002,0.796455186864,2.078483627559269
"C[C@@H]1CCCC[C@H]1N(C)C(=O)CCc1nc(-c2cccnc2)no1
",3.1013,0.8324486523899999,3.116181297147011
"Cc1nn([C@H]2CC[C@](C#N)(NC(C)C)C2)c(C)c1C
",2.79374,0.90326910983,3.851654843724592
"O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
",3.6821,0.34837548028899995,2.0231463046523235
"CS[C@H]1CCC[C@H]1NC(=O)[C@H]1COc2ccc(F)cc2C1
",2.7771,0.927416000954,3.5399120699631954
"COc1ccc(OC)c(CN(C)C(=O)Cc2nc3nc(C)cc(C)n3n2)c1
",1.95944,0.664271936199,2.452566577222637
"Cc1cc(OCC(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(C)c1Cl
",3.49704,0.6434964473529999,3.141927753542735
"O=C(c1ccccc1)N1CCN([C@H]2CCc3ccc(F)cc32)CC1
",3.2710000000000004,0.832252939899,2.425125984799486
"O=C(OC1(C2CC2)CC1)c1cc(Br)ccc1F
",3.6876,0.773893558514,2.5222227691315258
"O=C(NCc1ccc(Cn2ccccc2=O)cc1)[C@@H]1C[C@H]2CC[C@@H]1O2
",2.0803,0.911823381083,3.9774282196398456
"O=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCN(C(=O)c2ccco2)CC1
",3.1296,0.591343590295,2.4585521058786077
"CC(C)(C)C1CCN(S(=O)(=O)N(CCC#N)Cc2cccnc2)CC1
",2.80018,0.7726225752770001,2.6276666207920267
"O=C(c1ccc[nH]1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
",3.3072,0.8746651308650001,3.429417187586978
"COc1ccc(C(=O)N(C)c2ccccc2-c2ccccc2)nn1
",3.4288,0.7238537387970001,2.1330207638562406
"Cc1cn2c(=O)c(C(=O)NC[C@@H](C)O)cnc2s1
",0.17502,0.8514880024220001,3.037358371322576
"CCCN(C[C@H]1CCCO1)C(=O)c1ccc(-n2cccc2)cc1
",3.5085,0.799278622077,2.640018044811676
"O=C(NCc1ccc(Oc2cccnc2)c(F)c1)NC[C@@H]1CCC[C@H]1O
",2.9732,0.733154903211,2.9850779959985783
"CC[C@@H](CO)[NH+]1CCN(CC(=O)NCc2ccc(C)cc2)CC1
",-0.41738,0.663811857819,3.716455624958281
"Cc1cc(C)cc(NC(=O)CSC[C@H](C)CO)c1
",2.60354,0.8303610109559999,2.578417711981917
"Cc1[nH+]n(C)c(N(C)C)c1CNC[C@H](c1ccc(F)cc1)N(C)C
",1.74522,0.84448095493,3.7077327979862993
"CSCC[C@H](C)NC(=O)N(C)Cc1ccc(N2CCOCC2)cc1
",2.8062,0.8151540665960001,2.681711214275893
"COc1ccc(S[C@@H](C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1
",4.2973,0.52850270614,2.407098163626511
"CC1(C)CC(NC(=O)CSc2n[nH]c(N/N=C/c3ccco3)n2)CC(C)(C)[NH2+]1
",1.335,0.31580454024,3.6490244872137816
"Cc1ccc(F)cc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
",3.39342,0.839167618503,2.508454987251925
"C[C@@H]1CCCN(c2ncnc(N(CC#N)CC#N)c2N)C1
",1.14866,0.837306912705,3.3700927148195863
"CN(C(=O)[C@H]1C[C@@H]1c1ccco1)S(C)(=O)=O
",0.8011,0.799978155438,3.530126742169473
"CSc1ccccc1[C@@H](O)Cc1cccc(F)c1F
",3.9628,0.8259108139560001,2.6858419999300893
"O=C(NC[C@H]1CC=CCC1)N1CCOC[C@H]1C1CC1
",2.1631,0.796353733678,3.489153058451042
"Cc1cc(C)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c(N)c1
",4.17338,0.793436660054,2.1710320806661407
"c1ccc(-c2ncn(Cc3ccc4c(c3)OCCCO4)c2[C@H]2CCOC2)cc1
",4.2636,0.654660402686,2.9774166595380667
"Cc1cc(SC(C)(C)C)ccc1NC(=O)N1CCCC1
",4.5133199999999984,0.777628401861,2.1668749562305987
"CCSc1ccc(C(=O)Nc2nnc(-c3ccc(S(=O)(=O)CC)cc3)o2)cc1
",3.8945,0.562709798089,2.2843580802030736
"O=C1C(/C=C(\[O-])c2ccccc2)=NC(=S)N1c1ccccc1
",2.1605,0.646975727019,2.7643475330109317
"CN(Cc1nc2c(N)cccc2o1)[C@@H]1CCC[NH+](C)C1
",0.5189,0.8178100617499999,4.506384901116638
"CC(C)[C@H](C)NC(=O)N[C@@H](C)[C@@H](C)CO
",1.347,0.6564328093680001,3.3845283294685453
"Cc1cccc(-n2nnnc2SCC(=O)c2ccc(F)cc2)c1C
",3.39324,0.5149291159880001,2.067688460098616
"C[C@@H](CC1CC1)N1CCC(=O)NC1=O
",1.1169,0.744435366257,3.162215235558865
"COc1ccc([C@H]2CCCCC[NH+]2C[C@H](O)Cn2cccn2)cc1
",1.4528,0.8513946217589999,4.287034110663901
"CN(C)C(=O)C1CC[NH+](CCC(=O)N[C@H]2CCCc3ccccc32)CC1
",0.9534,0.835608021954,3.8354947225451816
"Cn1ccnc1SCCNc1cc(N2CCOCC2)ncn1
",1.2509,0.6418888727100001,2.5556147181335027
"CC[C@H](C)C[NH2+]CC[C@H]1CSCCN1
",0.691,0.652327325399,4.9474577076116715
"Cc1ccc(F)cc1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
",3.17092,0.564246731132,2.1383659748969097
"COc1ccc(CC(=O)Nc2ccc(C)cc2C(=O)[O-])cc1
",1.54832,0.9164524763200002,2.090998767022823
"Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CC(=O)Nc2ccccc21
",4.37082,0.6840691532400001,2.3073729406071117
"O=C1C[C@@H](CNC(=O)c2cc3cccc(Cl)c3o2)c2ccccc2N1
",3.942,0.722537291839,2.867385076326771
"COc1ccc([C@H](C)N(C)C(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)cc1
",4.065,0.834683602139,3.1462721846483985
"Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(C)n(C)n2)c(C(=O)c2ccccc2)c1
",4.77254,0.394009236443,2.1692685924230157
"C(=C/c1ccccc1)\CN1CCC2=NN=C(c3ccc4c(c3)OCO4)[C@@H]2C1
",3.6093,0.8165193363150001,3.332931596859945
"C[C@@H](C#N)CNC(=O)Nc1ccn(C)n1
",0.70128,0.77827730404,2.9867889101735567
"COC[C@@H](C)NC(=O)C(=O)Nc1cccc(C)c1
",1.08462,0.796293568271,2.3301420447919643
"O=c1[nH]c2ccc(/N=C/c3cc(Br)ccc3O)cc2[nH]1
",3.0749,0.622955316121,2.5759319897234203
"Cc1cccc(C(=O)N(C)[C@H](C)c2ccc([S@](C)=O)cc2)n1
",2.96062,0.8628574686239999,3.1100627867985966
"CCOc1ccc(S(=O)(=O)Nc2ccnn2C(C)C)c2ccccc12
",3.8167,0.7037259085850001,2.2713259614513674
"CCC(=O)N1CCN(C(=O)c2ccc(N3CCCOC3=O)cc2)CC1
",1.7277,0.8428881155079999,2.1399680292427306
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCNC(=O)[C@@H]1C
",0.14292,0.8486491938099999,3.1522634394266915
"CCn1cc(C[NH+]2CCC(C(=O)Nc3cccc([C@H]4C=c5ccccc5=[NH+]4)c3)CC2)cn1
",-0.4278,0.516986165465,4.535128152104167
"CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1
",2.7187,0.810052072112,1.814706754571292
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc([N+](=O)[O-])c(O)c1
",1.5349,0.616269752149,2.571518484463392
"CCOc1ccccc1[C@H](CC(C)C)NC(=O)[C@H]1CCCO1
",3.4677,0.82069641787,2.8964061366745284
"O=C(NCCn1c(=O)[nH]c2ccccc21)c1nc(C2CC2)n2ccccc12
",2.2847,0.573006355242,2.4851017014829933
"Cc1csc(Nc2ccc(NC(=O)CN3CSCC3=O)cc2)n1
",2.66652,0.865530634636,2.3870845282185886
"COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1F
",3.6158,0.748540173653,2.0137352926778007
"Cc1cscc1C(=O)Cc1ccc(I)cc1
",4.08652,0.5840876452489999,2.4474992445791024
"Cc1ccccc1OCCCC(=O)N1CCN(c2ccc(Cl)cn2)CC1
",3.55122,0.708962075865,1.9983605663867363
"O=C1CNC[C@@H](C(=O)N2CCC3(CCC(=O)N(Cc4ccccc4)C3)CC2)N1
",0.5058,0.8115136139329999,3.581803430091125
"O=C(NCCn1nc(-c2ccccc2)ccc1=O)NCc1ccccc1
",2.4097,0.718304566804,1.89925135181184
"CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)[C@H]2C[C@H]2C1=O
",1.3648,0.797469816167,3.1546512389892927
"O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1
",4.2704,0.7308064132080001,1.98774829500017
"COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(SC)c2)cn1C
",2.3254,0.550975792719,2.8598012616713535
"Cc1cc(C)n2nc(C)c(C(=O)NCc3nccc4ccccc34)c2n1
",3.13276,0.610825968366,2.4436284499626204
"CCCNC(=O)c1cccc(C(=O)O[C@@H](C)[C@H]2CCCO2)c1
",2.5507,0.818783763733,2.9153776006943786
"CCc1ccccc1NC(=O)N[C@@H]1CC(=O)N(c2cccc(OC)c2)C1
",3.1846,0.854576268234,2.478040252690713
"C[C@@H]1CN(C(=O)[C@@H]2CSc3ccccc32)C[C@@H]1C(=O)[O-]
",0.7203,0.8189376750290001,4.000624135032353
"Cc1cc2nc(COC(=O)c3cccs3)cc(=O)n2o1
",2.01442,0.6932551920800001,2.663119034257834
"CC(C)(C)C[NH+]1CC(=O)N[C@H]2CCCC[C@@H]21
",0.3584,0.6783963408689999,5.047199022781455
"CNC(=O)[C@H]1CCC[NH+](Cn2nc(-c3ccc(C)cc3)[nH]c2=S)C1
",0.91451,0.732100206526,4.490265401022674
"COc1ccc(OC)c(CN2CC[NH+]([C@@H](C)c3ccccc3)CC2)c1
",2.1655,0.8749659781100001,3.4296946917113864
"N#Cc1nc(/C=C/c2ccccc2)oc1NCCCn1ccnc1
",3.4153800000000003,0.661300804491,2.6774629231666167
"O=C(N[C@H](c1cccs1)C1CCCCC1)c1cc2n(n1)CC[NH2+]C2
",2.073,0.894853396172,3.902930024421837
"Cc1cc(NC(=O)Cc2ccc(Cl)cc2)c(C(N)=O)cc1F
",3.06762,0.897604050402,1.884039511032912
"CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H]2[O-])C1
",1.1363,0.62999569811,4.282784017024433
"CC[C@H]1CN(C(=O)c2cnc3sccn3c2=O)CC[C@@H]1c1ccccc1
",3.4119,0.698374920677,3.2083481498447317
"Cc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1C
",4.28276,0.877614292739,1.671115238469303
"CSc1ccc([N+](=O)[O-])c(C(=O)NCc2nc(C)sc2C)c1
",3.32004,0.5045877502080001,2.552534126417525
"O=C(NCC1CC1)[C@H]1CCC[NH+](Cc2ccc(F)cc2F)C1
",1.2859,0.853820858,4.083925987791154
"C/C=C/CCNC(=O)C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
",2.0566,0.4738778576780001,2.4001055695479607
"Cc1noc([C@@H]2CCCN2C(=O)c2cccc(N(C)C)c2)n1
",2.42132,0.870847722076,2.7102366018033854
"CCN(Cc1ccccn1)C(=O)NCc1ccccc1C[NH+](C)C
",1.4578,0.816885306164,2.9466300890578907
"CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)cc1
",4.2617,0.306043107543,2.8239829874488542
"O=C(/C=C/c1c(Cl)nc2ccccn12)O[C@@H]1CCS(=O)(=O)C1
",1.7312,0.632664065061,3.2927844926222445
"CC[C@@H](C)[C@H]1N=NC2=C1CN(C(=O)[C@@H]1CN3CCc4cccc(c43)C1=O)CC2
",3.2285,0.7468766772490001,4.3321254172706105
"CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccccc2Cl)c1
",4.7495,0.6953330979100001,1.7911215658469717
"COc1ccc(C)cc1N1C[C@@H](C(=O)N(C[C@@H](O)c2ccccc2)C2CC2)CC1=O
",3.08112,0.755152378256,3.0626386271851964
"CN(C[C@H](O)CN1CCOCC1)c1ccc(F)cc1[N+](=O)[O-]
",0.8632,0.629475370737,2.8465817875008206
"CCN(C(=O)C1=NN(c2ccc(C)cc2)C(=O)C1)[C@H]1CC([O-])=NC1=O
",-0.00608,0.7900619655560001,3.7875623338518536
"O=C([O-])c1ncccc1-c1cc(Cl)cc(Cl)c1
",2.4189,0.839140793831,2.547042031922389
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccccc1Cl
",4.0875,0.8152386195119999,2.2696322843997816
"CCCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O
",2.8969,0.739667971028,2.6611590611483464
"O=C(NCC[NH+]1CCCC[C@H]1CO)c1ccccc1C(F)(F)F
",0.8649,0.7614271865369999,4.1398244910472135
"O=C(NCC1=CCC[NH+](Cc2cc(F)ccc2Cl)C1)c1ccco1
",2.2171,0.8152617620460001,3.891941226079945
"COc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)cc1O
",3.714,0.7166764905320001,3.043507820258279
"CCC(CC)N(CCOC)C(=O)C1C[C@@H](C)O[C@H](C)C1
",2.8536,0.716474522808,3.4628375326955867
"COCCCOc1ccc(Br)cc1N
",2.4466,0.652647099327,1.9131870945678775
"Cc1cc(O)c(C(C)C)cc1NC(=O)[C@H]1C[C@H]1c1ccc(F)cc1F
",4.84442,0.7448405636759999,3.033514602440067
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)c1cccc(C[NH3+])c1
",-0.2898,0.7991704739650001,4.973134377655502
"CCNc1ncc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)cn1
",2.3297,0.836593507052,2.922118368368716
"CC1(C)CCCC[C@H]1[NH2+]C[C@H](O)COc1ccccc1F
",2.0976,0.847699460329,3.9037254620387936
"COc1ccc(C2=N[C@H](c3cccc(F)c3)N[C@@H](c3ccccc3O)C2)cc1
",4.7624,0.6596461126650001,3.1587395383770662
"Cc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)o1
",3.90352,0.5236043105629999,2.411885038993544
"Cc1cc2cc(C(=O)Nc3cn(C)nc3-c3ccccc3)oc2cc1C
",4.70244,0.559279714173,2.2738035019376728
"CCCCOCc1cc(F)cc(Br)c1
",3.9049,0.7060025820010001,1.9897882779998304
"Cc1nnc(-c2ccc(NC(=O)C(=O)N[C@H]3CCC(C)(C)C[C@@H]3C)cc2)o1
",3.31452,0.793693081524,3.2300815452960148
"CON(C)C(=O)Nc1ccc(Cl)c2c1C[C@@H](C)O2
",2.6885,0.837299422811,3.2146965188892938
"COCC/N=c1\scc(C)n1/N=C/c1ccco1
",1.88032,0.615849244283,2.962450337234518
"Cc1nn(C)c(C)c1CNC(=O)c1ccc(N2CCOCC2)nc1
",1.19854,0.923564993044,2.2289696818180715
"CC1(C)[C@H]2CC=C(C[NH+]3CCC(Oc4cccc(C(=O)N5CCOCC5)c4)CC3)[C@@H]1C2
",2.5775,0.736014031982,4.916488716672232
"Cc1cc(C)cc(NC(=O)[C@H](C)Nc2ccn(C)n2)c1
",2.47604,0.897900219781,2.64442502015695
"O=S(=O)(NCCCn1ccnc1)c1cccc(Cl)c1F
",2.0442,0.833157887851,2.2909589272595703
"CO[C@]1(C)C[C@H](NC(=O)C(=O)Nc2cccc(N(C)C(C)C)c2)C1(C)C
",2.7895,0.7865725883660001,3.664344537804598
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NCC(C)(C)C[C@@H](C)O
",3.76062,0.702602021496,3.0388055831349154
"CN(Cc1ccc([S@](C)=O)cc1)C(=O)Cc1ccc[nH]1
",1.9532,0.919971255798,3.0634279322448617
"N#Cc1c(N)nc([S-])nc1-c1ccco1
",1.09628,0.5753975440820001,3.4145550968258953
"CCc1ccc(N/C([O-])=C(\C#N)C(=O)[C@@H](C)Cc2cccs2)cc1
",3.26578,0.469211285869,3.338488113715348
"CC(=O)NNc1cc(N(C)C)nc(N(C)C)n1
",0.0716,0.743051955045,2.769534274148248
"O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCCc2ccccc21
",2.61,0.506742511738,2.4593801335339456
"COc1cccc(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCCC[C@H]3C)c3ccccc32)c1
",1.9172,0.719707297591,4.117311486794103
"CCn1nc(C)c(Br)c1C=C1CCC([NH3+])CC1
",2.54182,0.8943243222480001,3.9074089713659252
"O=C(CN1CC[NH+]2CCC[C@@H]2C1)c1ccc2c(c1)CCO2
",0.1671,0.8253308696100001,4.353810022748725
"C=CCN1C(=[NH2+])[C@@H](c2ccc(Br)c(C)c2)[NH+]=C1C1CC1
",0.34692,0.784171598952,4.482710894282825
"CC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1
",4.13572,0.558007504833,1.7319026300232565
"O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCN(c2ccc(Cl)cn2)CC1
",3.0931,0.847229251187,2.6025308782461867
"Cc1ccc(C(=O)NCCCn2ncccc2=O)cc1
",1.37182,0.8443460735100001,1.8392850261606704
"C[C@@H](NC(=O)CSc1nnc(C2CC2)o1)c1ccc2ccccc2c1
",4.0697,0.6517345084889999,2.6464119994036945
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)N[C@H]3C[C@@H]3C)C2)nc1
",2.15852,0.9001950683679999,3.161967549427935
"CNC(=O)NC(=O)[C@H](C)[NH2+]CC1(c2ccc3c(c2)OCO3)CCOCC1
",-0.129,0.6967432437819999,3.768047113397573
"Cc1cc(C[NH+]2CC[C@@H](OCCCc3ccccc3)C2)on1
",1.78962,0.79834219986,4.073921780881438
"CC[NH+]1CCC(n2nccc2NC(=O)c2cccc(C)n2)CC1
",1.07852,0.899284022019,3.544281031715093
"Cc1cccc2c(N3CCCC3)[nH+]c(CNC(=O)CC[C@H]3[NH+]=c4ccc(F)cc4=[NH+]3)nc12
",-2.06668,0.441789405705,4.7039104708835335
"COc1cc(C#N)ccc1OC(=O)C1(C#N)CCCCC1
",2.94636,0.623302608014,2.5200827338611127
"CCCNC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.3008,0.579466705526,4.38020875325744
"C[C@H]1C[C@@H]([NH+]2CC(CC(=O)[O-])C2)CS1
",-1.4649,0.6620359273390001,5.896046047692642
"O=S(=O)([N-]c1ccc(F)cc1)c1cccnc1Cl
",3.2682,0.799737558699,3.245650195222684
"O=C(O[C@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc(-n2ccnn2)cc1
",3.5452,0.7837207356039999,3.249876034506837
"O=C(COC1CCCCC1)NC[C@H]1CC(=O)N(Cc2ccccc2)C1
",2.5006,0.825741852658,2.6471401869695534
"COc1ccc(C(=O)N(C)C)cc1[N-]S(=O)(=O)/C=C\c1ccc(C)cc1
",3.71132,0.751496896731,2.9958858274918287
"COC(=O)c1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
",3.19926,0.85921370236,1.856119177440334
"CC1(c2ccc(Cl)nn2)CC1
",2.1815,0.644612914733,2.8981418747587693
"C#CC[C@@H](OC(=O)c1cccc(Br)c1)c1ccccn1
",3.7655,0.614160785641,2.856596194246018
"CC(C)CNC(=O)NC(=O)[C@H](C)[NH2+]CC1(N2CCSCC2)CCCCC1
",1.1718,0.622454892567,3.9252250788234817
"CCn1c(N)c(N(C)Cc2cccc(Br)c2O)c(=O)[nH]c1=O
",1.2432,0.7613695715119999,2.6004112320237844
"c1ccc(-c2cc(-c3nc(C4CC4)no3)[nH]n2)cc1
",3.0041,0.769497851701,2.3100670753926487
"Cc1ccc(OCC(=O)N/N=C/c2ccccc2C(F)(F)F)c(C)c1
",3.85134,0.63689521774,2.1017335104241344
"Cn1cc(C[NH+]2CCC[C@]2(C)C(=O)N2CCOCC2)c2cc(F)ccc21
",1.1136,0.902434044801,4.2292466529632335
"CCN(C[C@@H](C)C#N)C(=O)COc1cccnc1[N+](=O)[O-]
",1.37678,0.5602386018150001,3.024726448436549
"O=C(NNc1ccccc1C(F)(F)F)c1nc(C2CC2)n2ccccc12
",3.9874,0.667774737386,2.4993995632255164
"CCc1[nH]nc(-c2ccccc2OC)c1NC(=O)C1CCCCC1
",4.1665,0.8323376029880001,2.2253826367659397
"CN(C)P(=NC(=S)Nc1cccc([N+](=O)[O-])c1)(c1cc[nH+]cc1)N(C)C
",2.5856,0.362679304918,3.9462507245665854
"O=C(CCOCc1ccccc1)NCc1cc2ccccc2o1
",3.6559,0.659673834313,1.9351180535168204
"C[C@H]1CSCC[NH+]1CCCS
",0.3265,0.624163304868,5.880048624469863
"CC(=O)Oc1ccc2c(c1)CCCC2=O
",2.1309,0.521499447993,2.0089924594632578
"CN(Cc1ncnn1C)C(=O)c1ncoc1-c1ccc2c(c1)OCCO2
",1.5135,0.706524648315,2.7999605663867366
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)CC2CCCC2)C1
",1.743,0.8176711154699999,3.4647420155612503
"COC(=O)c1cccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c1
",2.06104,0.511081592578,2.4243709686181134
"C[C@H](NC(=O)[C@]1(C)Sc2ccccc2NC1=O)C(=O)[O-]
",-0.2559,0.7739662792030001,3.6963606096186634
"CCC[C@H](C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
",3.4014,0.757658796754,2.9870509484827834
"COc1ccc(C2=NN(C(=O)CN3CCOCC3)[C@@H](c3ccco3)C2)cc1
",2.2981,0.810374494428,2.7563941739453064
"Cc1cc(NC(=O)CS(=O)(=O)c2nnc(C)n2CCc2cccs2)no1
",1.59954,0.650602216095,2.8093125242371078
"N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)c1cccc(C#N)c1
",4.60816,0.381105368951,2.284230082330488
"Cc1cc(C[S@@](=O)CC(=O)Nc2cccc(Cl)c2Cl)on1
",3.17722,0.888759499683,3.0093278584602823
"C[C@H](c1ccccc1F)[NH+](C)CCCO
",0.7838,0.7528117156949999,4.107636469616507
"O=C(COc1ccc(Cl)cc1)NCc1ccc(Br)s1
",3.8592,0.851050891641,1.86762586660144
"COc1cc(CNC(=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)ccn1
",3.8169,0.873293468767,2.5595078909056106
"Oc1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@H]32)cc1
",4.8233,0.517733000486,3.4442719564701303
"O=C1CN(C(=O)[C@H]2COc3ccc(F)cc3C2)CCN1
",0.3352,0.823704557788,2.8525200808856948
"CCn1c([C@@H](C)NC(=O)c2cc(SC)ccc2C)nc2ccccc21
",4.57752,0.653054531234,2.6026485928102865
"Nc1ncc(F)c(-c2ccc(F)c(F)c2)n1
",2.1431,0.811311024674,2.1810030208028763
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cc(O)ccc1Br
",1.2629,0.8264866446019999,3.1367248228405007
"CC[C@H]([NH3+])[C@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21
",0.7287,0.630555191361,3.735960006447823
"Cc1occc1C(=O)NCC(=O)N[C@H](C)c1nc2ccccc2[nH]1
",2.07152,0.6709215335700001,2.684437684864127
"O=[S@](CCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
",4.2899,0.585437421455,2.819311270988484
"CC(=O)N1CCN(C)[C@@H](C(=O)N2CCC(c3nncn3C)CC2)C1
",-0.3164,0.7674636121520001,3.1049592962641417
"CC(=O)N1CCC[NH+](CC(=O)N[C@@H](C)Cc2ccccc2C)CC1
",0.17932,0.828687710369,4.004488410410125
"CCOc1ccc(NC(=O)N[C@H]2CCCC[C@H]2C)c(C(F)(F)F)c1
",4.8043,0.7876655477860001,2.826979016818642
"COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1
",3.1217,0.594116991917,3.0699616816835587
"CC(C)[C@H]1C(=N)NC(=O)N1C
",0.64327,0.583814012886,4.0061902204034014
"O=C(CC1(O)CCCCC1)NCCNC(=O)c1ccco1
",1.2109,0.6960615463500001,2.386112081970632
"COc1ccc(-c2nc(CC(=O)N(C)CCC#N)cs2)cc1OC
",2.74188,0.767117660654,2.2875751690876065
"O=C(NN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S)c1ccccc1
",4.386,0.509824895695,2.163767973672341
"CCn1cc([C@H]2CN(C)C[C@@H]2[NH+](C)C)c2ccccc21
",1.2033,0.896509243593,4.070241378849431
"CCC[NH+]1CCC[C@H]([C@@H](C)NCc2ccc(Br)cc2)C1
",2.6321,0.8112691808939999,4.391933273262543
"Cn1nc(C(=O)NCCCN2CCCC2=O)c2c1-c1ccccc1SC2
",2.4351,0.821008347121,2.592024566386737
"C[C@H]([NH2+]CC1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCC1
",1.8393,0.8668083760009999,3.3334007137156783
"CCSCC[C@H](C)NC(=O)N[C@H]1CCC[C@@]1(C)CO
",2.3684,0.630782859034,3.9210778664283215
"Cn1ncc2c1CCC[C@@H]2NC(=O)COc1ccc2ccccc2c1
",3.1459,0.785883994982,2.6448204820169696
"CCCC(C)(C)NC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
",2.948,0.893969030581,2.600241129070048
"C[C@H](NC(=O)C[NH+](C)[C@@H]1CCC[C@@H](C)C1)C(=O)N(C)C
",-0.3273,0.7523310750929999,4.621863232454663
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccccc1N1CCCCCC1
",2.28138,0.832048084413,2.6251802188007787
"O=C(NNc1ccccc1F)Nc1ccc(CC(F)(F)F)cc1
",4.0791,0.563662934076,2.125071503743065
"O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(F)cc(F)c1
",1.5497,0.836900399302,2.23191796183802
"O=C([O-])CCC(=O)Nc1ncc([N+](=O)[O-])s1
",-0.4801,0.571812812117,2.990609298246365
"COc1ccc(NC(=O)c2scnc2C2CC2)cc1C
",3.58982,0.911787577262,2.3176671690178114
"Cc1ccc(-n2nnc(C(=O)Nc3ccccc3C)c2C2CC2)cc1
",4.01384,0.7570205951060001,2.058055353186393
"COc1cc(C)cc2oc(=O)c3c(c12)CCC3
",2.59872,0.704850376632,2.24343773568671
"COc1ccc(/C=C/C(=O)/N=c2\sccn2C)cc1
",2.2359,0.807599713342,2.4094874050629786
"Cc1c(C(=O)Nc2ccc3c(c2)OCCCO3)oc2c1C(=O)CC(C)(C)C2
",4.15672,0.826803685533,2.555575961838022
"Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccccc1
",0.8705,0.826578119262,2.1986096641595214
"CC[C@H](NC(=O)N[C@H](C)Cc1c(C)nn(C)c1C)C(C)(C)c1ccccc1
",4.0235400000000014,0.745429484461,3.2916702491948566
"O=C(N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1cnc(-c2cccs2)s1
",3.7045,0.439380767901,3.2461575198972166
"CN(C)c1nc(-c2ccccc2)c(CN2CCO[C@H](c3ccsc3)C2)s1
",4.5111,0.617760502687,3.0779084713141938
"O=C(NCCCc1n[nH]c(=O)[nH]1)c1ccc(Cl)cn1
",0.509,0.708589303896,2.6103233024988772
"C[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1OC(F)(F)F
",3.0199,0.8170001431209999,2.3502344834599427
"Cc1cncc(NC(=O)C(=O)NCCC(=O)Nc2ccccc2)c1
",1.4735200000000002,0.731612088445,1.9624536184696562
"O=C(NCCC1=c2ccccc2=[NH+]C1)C1=CNN(c2ccc(F)cc2)[C@@H]1n1cccc1
",0.1055,0.548812111841,4.2022875860179525
"Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)N1CCCc3ccccc31)O2
",3.06402,0.804821673419,2.887908586619295
"CCCOc1cccc([C@H]([NH3+])c2cc(F)c(C)cc2F)c1
",3.39332,0.88297515455,3.1384504048793804
"Cn1nnc(-c2ccc(NC(=O)C(=O)NCCC3=CCCCC3)cc2)n1
",1.8223,0.634168055122,2.4716885663867387
"COc1ccc(-c2n[nH]cc2/C=C2\SC(=O)N=C2[N-]c2cccc(OC)c2)cc1
",5.4055,0.593783296268,3.5481511852574883
"O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1n[nH]c2ccccc12
",4.8627,0.454954118042,2.8990070901959233
"C=CCNC(=O)NC(=O)[C@@H](C)N[C@@H](C)c1ccc(C)cc1
",2.04592,0.705197570497,2.8778965318253853
"CSc1nc(C)c(CCC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c(C)n1
",4.0304400000000005,0.490306166383,2.9641405596324284
"Fc1ccc(-c2nc(NCC3CC[NH2+]CC3)cc(-c3ccccn3)n2)cc1
",2.73,0.726877412534,3.1050830772226363
"COc1ccc(F)cc1NC(=O)C(=O)NCC(C)(C)C[C@@H](C)O
",1.6861,0.699866451189,2.790064785885626
"CC(C)COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1
",4.0391,0.730920236076,2.0711360743608136
"COc1ccc(F)cc1C[NH+]1CCC[C@@H]1c1cnn(C)c1
",1.4878,0.933862680727,4.304216896197857
"CC(C)C[C@@H](C[NH3+])CC(=O)N1CCN(C)C(=O)C1(C)C
",0.3599,0.8094730149959999,3.874157327849258
"CCOc1c(Br)cc(C(=O)Nc2nnn[n-]2)cc1OC
",1.2509,0.883706902642,3.2934822789079212
"Cc1cccc(CN2C(=O)N/C(=C\c3c(-c4ccccc4)nn(-c4ccccc4)c3O)C2=O)c1
",4.64622,0.327219693906,2.5015281881844
"CCN(C(=O)Cn1cnc2sccc2c1=O)C1CCCCC1
",2.6392,0.867363894163,2.397398082461482
"CC(C)c1ocnc1COc1ccc(N(C)C(=O)OC(C)(C)C)cc1
",4.7483,0.747042727224,2.677093317624605
"CCNC(=O)NNC(=O)[C@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1
",1.39674,0.738511422053,2.6984107000842013
"O=C(CCCNC(=O)c1ccc(F)cc1)Nc1nccs1
",2.4309,0.805113135016,1.862752851201401
"Cc1ccc([C@@H](C#N)NS(=O)(=O)c2ccc(C)cc2)cc1
",2.84662,0.936754497023,2.489951465887337
"CCc1cc(C(=O)N[C@H]2CCCC[C@@H]2[S@@](=O)CC)sc1C
",3.42852,0.881822960544,3.726351884286801
"COC(=O)[C@@H](NCCc1ccc(Cl)cc1)c1cccc(C#N)c1
",3.25808,0.8132226079189999,2.5234049740707083
"Cc1cccc(CSc2nc3ncccc3[nH]2)c1
",3.55862,0.7100366019050001,2.1386099107524377
"N#C[C@]1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCSC1
",1.38258,0.917657535148,3.363198735798424
"CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccncc1
",5.5443,0.606613184491,3.0024958966627047
"COc1ccc(OC)c(-c2cc(C(=O)O[C@H](C)c3nccs3)no2)c1
",3.7333,0.601523280176,2.9562208293061865
"Nc1cccc(COc2cc(F)c([N+](=O)[O-])cc2F)n1
",2.4292,0.6859759497669999,2.3549787324543754
"COc1cccc(-c2nn(C(C)(C)C)cc2C[NH+]2CCCC[C@@H]2[C@H](C)O)c1
",2.6319,0.8455695237849999,4.477079180599815
"CCOc1ccc2ccccc2c1C(=O)Nc1ncc(C#N)s1
",3.81898,0.767326015415,2.3076327799668395
"C[C@](N)(C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)[O-])C(F)(F)F
",0.1757,0.808064113934,4.3702141159463785
"O=C(Nc1ccc(OCc2cccnc2)c(Cl)c1)c1ccccc1
",4.5663,0.7085613405140001,1.6876026940999085
"CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(OC)c(OC)c1
",2.4189,0.799322335992,2.6148585445761032
"CNC(=O)[C@H](C)CN(C)C(=O)C[C@H](C)C(C)C
",1.5091,0.774616967445,3.2888613066223424
"CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1
",2.9611,0.607740100132,2.277327663005858
"Cc1cc(C(=O)N(CC2CC[NH2+]CC2)C2CC2)no1
",0.56102,0.880770974147,3.6441438153193904
"CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)C(Cl)Cl
",3.83204,0.64314849849,2.5244873728321284
"Cc1cc(N2CCN(C(=O)c3cc(C)on3)CC2)nc(C(C)C)[nH+]1
",1.58634,0.861549575385,3.260951518111717
"CCCCc1cn(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nn1
",1.9632,0.838762095905,2.9442836396445777
"CCN1C(N)=[NH+]C[C@]12CCSc1ccccc12
",0.1085,0.7609284835619999,4.6794978414186765
"CCN1CCN(C(=O)[C@@H](C)[NH+](C)Cc2ccc(C#N)cc2)CC1
",0.12558,0.862137908293,3.754522808354906
"COc1cc(N)ccc1S[C@H](C)CC(=O)NN
",1.138,0.244290924758,2.989502763127808
"O=C([O-])C1CCN(S(=O)(=O)c2ccc3nc([O-])sc3c2)CC1
",-0.4795,0.774609308433,3.0863851478551037
"C[C@H](c1ccco1)[NH+](C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",2.1123,0.930117510368,4.198181806717782
"Cc1cccc(N2C(=O)/C(=C\c3cccc(O[C@@H](C)C(=O)[O-])c3)SC2=S)c1C
",3.22644,0.54615391594,3.112545380816787
"Cc1ccccc1C(=O)NNC(=O)c1ccc(COc2ccc(Br)cc2)o1
",4.00432,0.579926637778,2.023268219580279
"CNC(=O)c1cc(NC(=O)C=C2CCSCC2)ccc1Cl
",3.0915,0.8295777757080001,2.6775932944869267
"CC(=O)NNC(=O)CCn1c2c(c3ccccc31)CCCC2
",2.0775,0.85603282169,2.2557519286153287
"COc1ccc([C@H]([NH3+])[C@H]2CN3CCC[C@@H]3CO2)cc1
",0.8414,0.8928908008930001,3.8481543860625362
"COc1cccc2c1OC[C@@H](NC(=O)C1(O)CCCC1)C2
",1.42,0.892720137628,3.0542282298130665
"O=C(CN(Cc1cccnc1)C[C@H]1CCCO1)NC1CCOCC1
",1.3578,0.8250152706300001,2.8123601435984344
"Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1
",4.4790199999999984,0.611788208714,3.067957928519535
"CN(Cc1nccs1)C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",2.4757,0.892214132737,2.8134831532498463
"Cc1nc(CNc2ccc(F)cc2C#N)no1
",2.0009,0.879944318765,2.429380043379018
"COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)on2)c1
",4.4888,0.592288759572,2.8692940103628377
"CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc2ccccc2c1
",3.8832,0.7062384685009999,1.9545292129943448
"C[C@@H](NC(=O)NC1CCCC1)c1ccccn1
",2.3844,0.8422780520890001,2.4169071723831497
"CC(=O)c1cccc(OCC2=C[C@@H](C(=O)NCc3ccco3)N=N2)c1
",2.8957,0.778534983576,3.3129177686344637
"Cc1nc(CC(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cs1
",3.71752,0.894287571348,2.281812477688474
"O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc(F)nc1
",4.1737,0.692300397093,2.221329283463344
"O[C@@]1(CN[C@H]2CCOc3ccc(F)cc32)CCc2ccccc21
",3.0729,0.903923435149,3.273537744491529
"Cc1nnc(NC(=O)c2c(C)nn3cccnc23)s1
",1.44994,0.771821775324,2.502713046088621
"COc1ccc(OC)c([C@@H](C)NC(=O)Nc2ccccc2SC(F)F)c1
",4.9012,0.640040467705,2.6138498680753277
"CC1(C)C[C@@H]1C(=O)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F
",2.6452,0.9077756883,3.5012074545785783
"CC(C)(C)c1ccc(O)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1
",2.2998,0.816962095042,2.155090015528481
"CC[C@@H](C)[NH2+][C@H](C)[C@@H]1CCC[NH+](CC)C1
",0.0516,0.663306319789,6.220758753325459
"FC(F)(F)[C@H]1COCCO1
",0.9641,0.5272883381260001,3.481069873492308
"CCOCCN(C)C(=O)[C@@H]1Oc2ccccc2[C@H]1C
",2.046,0.766687592465,3.2259709711044278
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1c1cccc(Br)c1
",2.095,0.8379967859440001,4.671457662505189
"O=C(NCCCC(=O)N1Cc2ccccc2C1)c1c(F)cccc1F
",3.0172,0.8388102825579999,2.0838150498277788
"COCCNC(=O)Cn1ccc(C(=O)[O-])c1
",-1.3858,0.639099861035,2.879547776047632
"O=C(N1CCC(Cc2ccccc2)CC1)C1(c2cc(-c3cccs3)on2)CC1
",4.916,0.592767813925,2.6214197397846157
"CCc1ccsc1CNC(=O)C[C@@H](C)S(=O)(=O)c1ccc(F)cc1
",3.3183,0.7481516853569999,2.9470141965876984
"COc1ccc(OC)c(C(=O)N2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c1
",3.2697,0.7208396122130001,2.5549421245649704
"COCCOc1cccc(NC(=O)N[C@@H](C)c2c(C)noc2C)c1
",3.1993400000000003,0.748724288241,2.721633693508688
"COc1cc(C[NH+]2CCN(C)C(=O)C2(C)C)cc(Br)c1O
",0.7988,0.85432880928,4.128322515527353
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)cc1
",2.6672,0.89435727925,2.383633174769214
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)Nc1ccccc1CC(=O)N(C)C
",3.2785,0.755332158591,3.7930305230655694
"COc1ccccc1N1CCN(c2noc(-c3ccccc3)n2)[C@H](C)C1
",3.4603,0.7027867483910001,2.6687309409498208
"N#C[C@@H]1CN(C(=O)N[C@@H]2CCCc3ccc(F)cc32)CCO1
",2.13708,0.86728080442,3.4302055340513444
"Cc1ccnc([C@@]2(C)CCCN2C(=O)Cc2ccccc2)n1
",2.86532,0.8678257414480001,3.0288791753588638
"Cc1nn(C)cc1[C@H](C)NC(=O)C(=O)Nc1ccc(F)c(F)c1F
",1.96172,0.666093315418,2.8795385191401466
"O=C(NC[C@@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cc1F
",2.8901,0.660631404938,2.7351245270751257
"C[C@@H](CNC(=O)N[C@H]1CCCc2c1cnn2C)N(C)c1ccccc1
",2.6216,0.875980576367,3.23978575787949
"O=C(Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1
",5.6381,0.292635189383,2.171623280857476
"CSC[C@](C)(O)CNC(=O)c1ccc(Oc2ccccc2)cc1
",3.3227,0.802338010417,2.57825065454408
"O=C(CSc1nnc2n1CCCCC2)NC(=O)Cc1ccccc1
",1.9821,0.8439340430269999,2.196264891902107
"CCc1cc(=O)[nH]c(SCC(=O)OC)n1
",0.5974,0.47258460213,2.5904637004174247
"COc1ccc(Cl)cc1N1C[C@H](C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)CC1=O
",0.8833,0.809090251045,3.985510631302378
"Cc1c(N2CCC[C@H]2C2CCC2)cc(C#N)cc1[N+](=O)[O-]
",3.5438,0.613888455633,3.052752261643306
"CN(C)c1nc2cc3c(cc2cc1CN(CC[NH+](C)C)C(=O)C1CCCCC1)OCO3
",2.0829,0.736417252085,3.324984298007992
"Cn1cccc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-n3cccn3)c2)C1
",2.7017,0.756433322789,2.77288668395809
"Fc1cc(Br)ccc1Cn1nnc(-c2ccccc2)n1
",3.29,0.7260924931999999,2.0485887396885207
"Cc1cc([C@@H](C)NC(=O)CS(=O)(=O)C2CCCC2)c(C)s1
",2.89954,0.895772522623,3.054643857343432
"CC(=O)N(C)c1nc(/C=C(\Cl)c2nc([O-])c3ccccc3n2)cs1
",2.8795,0.712083228452,3.274890668513555
"CC(C)[C@H]1C[C@@](O)([C@H](F)C(=O)[O-])CCO1
",-0.3595,0.7289962587119999,4.60261736715151
"Cc1ccccc1CNc1ccc(-c2nc(-c3ccc(F)cc3)no2)nn1
",4.25322,0.549313267736,2.2229935373005336
"CC[NH2+][C@H]1c2cc(OC)ccc2CC[C@H]1[S@](=O)[C@H](C)CC
",2.1816,0.87771735927,4.672647711316525
"COc1ccc(C)cc1NC(=O)[C@H](C)Sc1ncccc1Cl
",4.17132,0.799979649721,2.4115515226836677
"Cc1c(C(=O)Nc2cc(N3CCC(C)CC3)ncn2)cccc1[N+](=O)[O-]
",3.18182,0.6578319142629999,2.2974259067450102
"CC[C@@](C)([C@H]([NH3+])C(C)(C)C)[NH+]1CCCC1
",0.4904,0.6992771935150001,5.749302193386171
"CCC(=O)OCc1cn(C)nc1C(F)(F)F
",1.8921,0.7572514526790001,2.6425693544692117
"O=C(NCc1ccc2c(c1)OCCO2)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",3.4665,0.8604278334559999,2.91432091868627
"COc1cc(OC)c2c(c1)OC(=O)[C@@H](CC(=O)N1CC[C@H]3N=CN=C3C1)[C@H]2C
",1.8164,0.586546607815,4.359416997114817
"CC[C@@](C)([C@H](NC)c1ccc(Cl)cc1)[NH+]1CCCC1
",2.4479,0.847245065619,4.431215963847533
"C[C@@H]1CC[C@@H]([NH+]2CCC[C@@H](CO)C2)C1
",0.4622,0.67567051848,5.340056745542009
"CCCOCCC(=O)N[C@H]1CC[NH2+]C[C@H]1C
",-0.1089,0.6438620853379999,4.275417904960172
"CCCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc2c1=O
",3.9008,0.40192809576,2.1460625627208056
"C[C@H](CC1CCCCC1)C(=O)NCc1ccccc1S(=O)(=O)N(C)C
",3.1596,0.794692583336,2.7105442736511858
"C[C@@H](NC(=O)Cn1c(COc2ccccc2)nc2ccccc21)c1cccs1
",4.5542,0.48052592605,2.5161764692405573
"C[C@H]1CN(C[C@@H]2CCCN2Cc2cncs2)C[C@@H](C)O1
",2.2167,0.8537191160600001,3.6279521759569455
"CCN(CC(C)(C)O)C(=O)CNC(=O)Cc1cccc2ccccc12
",2.1179,0.812789941091,2.268649898384
"C[C@H](CNC(=O)NCc1cccc(F)c1)[NH+]1CCc2sccc2C1
",1.7161,0.762849309754,4.040422099822594
"COc1ccccc1CNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O
",2.5575,0.582492639615,2.1588155290833058
"Cc1ccc(CNC(=O)N(Cc2ccccc2)C(C)C)cc1
",4.11522,0.8508283121019999,1.7485618187252197
"CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(Br)cc3)[NH2+]2)c1O
",4.7583,0.5092043279330001,3.7724347753922833
"CC[C@@H](C)S(=O)(=O)N1CCc2sc(-c3csc(C)n3)cc2C1
",3.66642,0.8171949365360001,3.3298034772864424
"CC[C@@H](C)[C@H]([NH3+])Cc1ccc(O)cc1
",1.5913,0.757679882947,3.469591391822197
"COC1=CC(=O)O[C@@]1(Sc1ccccc1)[C@@H](/C=C\c1ccccc1)OC
",4.2905,0.654307564913,3.784853995998576
"CSc1ccccc1C(=O)N[C@@H](C)[C@H]1CCC[NH2+]C1
",1.5002,0.828497551927,3.984014270572255
"C1CN(c2nnc(C3CC3)s2)CC2(C1)OCCO2
",1.7588,0.8229161603730001,3.4082836638198373
"CCOC(=O)[C@H]1C(Cc2ccccc2)=CN=C1C
",2.7668,0.75829848056,3.0869954199881966
"CN1C(=O)CC[C@H](c2nc(C3CC3)no2)[C@H]1c1cccc(Cl)c1
",3.6775,0.837101816557,3.3657268357217687
"Cc1nccnc1N1CCC2(CC1)CC(=O)N(Cc1ccc(Cl)cc1)C2
",3.45752,0.8120452773160001,3.0120014834599416
"Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C[C@H]1COc2ccccc2O1
",2.35684,0.475441601945,3.0367457605357435
"CC[C@]1(C)NC(=O)N(NC(=O)C[NH2+][C@@H]2CCc3ncnn3C2)C1=O
",-2.092,0.564410441034,4.6363731406053015
"O=C1CCc2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)ccc2N1
",2.7158,0.789270744684,2.012107452041624
"CC[C@](O)(C1CC1)[C@]1(C#N)CCC[C@H](C)C1
",3.25758,0.781653772683,4.509728141337317
"Cn1c(SC(c2ccccc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1
",5.2093,0.403304869189,2.837510897953141
"Cc1ccc(NC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1C(N)=O
",2.11642,0.7156528949959999,2.5316061925051
"CCc1cc(NCc2ncc(C(C)(C)C)o2)nc(-c2ccccn2)n1
",3.9986,0.7314071453200001,2.6938824387768605
"CCOc1nc(Cl)nc(OCC(C)(C)[NH+](C)C)n1
",0.2256,0.824877362979,3.6586183106072983
"CN(CC(C)(C)O)S(=O)(=O)C1CC1
",0.1813,0.733357987943,2.935379173085749
"Cc1nc(C)c(C(=O)N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)o1
",2.99874,0.837891582281,3.1264686883669057
"CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OC)c(OC)cc21
",3.6631,0.5589248607199999,2.4517860402428813
"O=c1cc(-c2cccnc2)nc(-c2ccccc2)[nH]1
",2.4989,0.757855035408,2.1192398775904517
"COc1ccc(NC(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)c(Cl)c1
",4.2101,0.800031381131,2.6751122740409543
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)NCc1cscn1
",1.5801,0.728357862562,2.7978911279168606
"C[C@H](Cn1cc[nH+]c1)NC(=O)C[C@@H]1Sc2ccccc2NC1=O
",1.31,0.876866699032,4.129480391396863
"CCC[C@@H]([NH2+]Cc1ccn(-c2ccccc2)n1)c1nnc2ccccn12
",2.5198,0.557802447326,3.6125940988445584
"CCCC(=O)NC[C@@H]1CCCN(C(=O)c2cccc(OC)c2OC)C1
",2.4723,0.821280245661,2.5020424389641316
"CCN(CC1CC[NH2+]CC1)C(=O)[C@H]1CCCS1
",0.7039,0.818990087801,4.471919417281108
"Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(CCC(N)=O)n2C)c1
",1.66072,0.7477312176800001,2.606465944839448
"COc1cc(NC(=O)C2=C(C)[C@H](S(=O)(=O)N3CCC(C)CC3)C(C)=N2)cc(OC)c1OC
",2.8297,0.659144051853,3.3961804631826698
"CC(C)c1cccc(C(C)C)c1NC(=S)NC1CCCCC1
",5.5525,0.692585974321,2.15926711506822
"CCN(C)S(=O)(=O)NCC1CC[NH+](Cc2ccccc2Cl)CC1
",0.921,0.770766220581,3.6591171768199873
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2cccc(Oc3ccccc3)c2)C1
",2.8981,0.854521377491,3.7349537427115584
"O=C(NCC1CCCCC1)c1cnn2c1CN(C(=O)c1ccccc1)CC2
",2.8492,0.898174087987,2.396627811886708
"O=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1cccc(Cl)c1
",3.0064,0.543779405315,2.014600032124722
"CCOc1ccccc1[C@H](CC)NC(=O)N[C@@H]1CCCC[C@@H]1CO
",3.3867,0.701672378907,3.15751473768394
"O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1
",2.8417,0.414079259813,2.6340124419990687
"Fc1ccc(C[NH+]2CCC[C@@H]2c2nnc(-c3ccccn3)o2)cc1F
",2.3298,0.7909572786750001,4.188591940814826
"C=CCOc1cccc(NC(=O)CN2CCCOC2=O)c1
",2.0322,0.817900654366,2.2147751588937084
"CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
",2.2778,0.442223594521,2.9231749512463576
"Cc1noc(C)c1C[C@@H](C)NC(=O)[C@H](Oc1cccc(Cl)c1)C(C)C
",4.09564,0.7729363212420001,3.1660121137522843
"C[C@H]1C[C@H]1C(=O)N(C)[C@@H](C)c1ccco1
",2.455,0.762070797093,3.33041810679648
"C[C@H]([NH2+][C@H](CO)c1ccccc1F)c1ccc2c(c1)CCC2
",2.6724,0.871515413368,3.742640698886509
"CC1(C)C(=O)NCCN1C(=O)c1ccc(Br)s1
",1.8612,0.86501169545,2.7041943410378795
"Cc1cccc(NNC(=O)c2sc(Cc3ccccc3)nc2C)c1
",4.10764,0.6630895318819999,2.109590663521791
"Cc1cc(C)n2nc(SCc3nnc(-c4cccs4)o3)nc2n1
",3.14494,0.518760870587,2.652500048519185
"COc1cc(C(=O)N[C@@H]2CCCNC2=O)ccc1OC(F)F
",1.305,0.86857393646,2.6192256714856867
"CCc1cnc(CCNC(=O)N[C@H](C)[C@@H](C)c2ccccc2)s1
",3.7394,0.7884927572470001,3.1408035221123014
"Cc1cc(C)n2nc(SCc3nnc(-c4ccc(Br)cc4)o3)nc2n1
",3.84594,0.452047162574,2.5143012361766424
"COc1cccc(C(=O)N[C@@H](C#N)c2ccccc2C)c1
",2.9983,0.926401457199,2.3799307852237583
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1F
",0.5527,0.8831363597990001,3.5530254145564752
"COc1ccc2ncc(C#N)c(Nc3ccc(C)c(F)c3)c2c1
",4.3062,0.750840109055,2.137420009660225
"CCCNC(=O)c1cnn2c(=O)c3c(n(CC)c12)CCN(C)C3
",0.6436,0.914677758136,2.8397731864353712
"Cc1cc(C(=O)N2CC[C@@H](C)[C@H](O)C2)no1
",0.8259200000000001,0.779007167678,3.1214160168482845
"CC(C)c1nc(COc2cccc(C(=O)NC[C@@H](C)O)c2)cs1
",2.9561,0.808795810415,2.6305452477393465
"Cc1cccc(NC(=O)CCC2CCN(C(=O)C3CCCC3)CC2)c1
",4.142519999999998,0.840433069005,1.9622339284843358
"Cc1ccc(C(=O)NCCNC(=O)c2ccccc2Cl)c(=O)[nH]1
",1.49652,0.731049017304,2.0224412152815248
"CCc1sc(C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1C
",4.2998,0.809958712033,2.4986136472245875
"Cc1cccc(NC(=O)C(=O)N/N=C/c2ccccc2F)c1
",2.22292,0.519469177921,1.9444871288989152
"CC[C@H](C)NC(=O)[C@H](C)Sc1nc(-c2ccc(OC)cc2)n[nH]1
",2.8756,0.755266919614,3.01804804873952
"O=C(COc1ccc(Br)cc1Cl)NNC(=O)Cc1ccc(Cl)cc1
",3.5248,0.6948600248989999,1.9175749394664816
"COc1cccc(Oc2ccc(CNC(=O)/C=C/c3ccc(C)o3)cn2)c1
",4.1135199999999985,0.614565860965,2.2681093937906844
"C[C@H](NC(=O)C[S@@](=O)Cc1cc(-c2ccccc2)on1)c1ccccc1
",3.4677,0.6780580678229999,3.013418303690885
"CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
",3.59692,0.8941359861849999,2.1302570361791147
"CC[NH2+][C@@H](c1ccc(F)c(F)c1)[C@H]1CCOC2(CCC2)C1
",2.9385,0.89981841624,4.626493982762585
"Cc1ccc(NC(=O)C(=O)NCc2ccnn2C)cc1Br
",1.74592,0.8338134587980001,2.2807470687080307
"C[C@@H]1Oc2ccccc2N(CCC(=O)O[C@@H](C)c2nccs2)C1=O
",2.9515,0.771472825656,3.248037346724031
"CS(=O)(=O)CC1(CC(=O)N2CCc3c([nH]c4ccccc34)C2)CC1
",2.2675,0.92501432608,2.7246341817167696
"COc1ccc(Br)cc1N[C@@H](C)c1nc(C(C)C)no1
",4.1372,0.852545026332,2.794683481695412
"CO[C@]1(C)C[C@@H](NC(=O)CCCNC(=O)c2ccsc2)C1(C)C
",2.5779,0.7492335846670001,3.5627889828054538
"CC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
",0.7798,0.454286625289,2.1249375413765303
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)c(C(N)=O)c1
",1.5191,0.8425989517970001,2.605129857606242
"CCCCCNC(=O)C[NH+]1CCOc2ccccc2C1
",0.7703,0.7669312514550001,3.7307923411118566
"Cc1nn(C)c(Cl)c1/C=C/C(=O)NC[C@@H](C)Sc1ccccc1
",3.69212,0.621111478046,2.9569445265854983
"O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1c(O)ccc2ccccc12
",3.0765,0.5098266853710001,4.43487092507922
"Cc1cc(NC(=O)CC[NH+]2CCN([C@@H](C)c3cccnc3)CC2)no1
",0.66832,0.8199065595730001,3.969038922480616
"CCN(C(=O)c1cc(C)nc2c1nc1n2CCCCC1)[C@H](C)CS(C)(=O)=O
",2.36132,0.780386009986,3.2913132323415795
"CC(C)OCCS(=O)(=O)[N-]c1nccnc1C(=O)[O-]
",-0.3999,0.6927195484919999,4.0498670430720285
"CC[C@H](Nn1c(C)ccc1C)c1ccccc1OC
",3.80834,0.855320169973,2.8877502727893045
"Cc1ccc(SCC(=O)CSc2ccc(C)cc2)cc1
",4.75694,0.684718145878,1.9922170099663357
"COC[C@]1(Br)C=CC=CC1
",2.2826,0.62648108797,4.29413397605641
"COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc[n+]([O-])c1
",2.8784,0.694455260124,2.2633710494944492
"Cn1c(COc2ccc([N+](=O)[O-])cc2)c(Br)c(=O)n1-c1ccccc1
",3.4257,0.472378899348,2.31534288452829
"C=C(C)COC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.1997,0.623044062606,2.2033885226641647
"Cc1noc([C@@H](OC(=O)c2cn(C)nc2C)c2ccccc2)n1
",2.36634,0.688278020675,2.9838811870884587
"CCc1onc(C)c1NC(=O)N1C[C@H](C)N(CCOC)[C@H](C)C1
",2.11832,0.901584632224,3.592567004783477
"CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
",3.949,0.6573105881229999,2.3689268591452226
"O=C(Nc1ccc(F)cc1)c1cc(C2CC2)[nH]n1
",2.6785,0.8694235243449999,2.010534883005489
"C[C@H](NC(=O)NCc1ccnc(OC(C)(C)C)c1)[C@@H]1CCOC1
",2.4831,0.872954251656,3.330592519893367
"O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2
",4.8405,0.591749569312,3.3563629683629275
"CC[NH+](CC)Cc1cccc(NC(=O)CNC(C)=O)c1
",0.1859,0.683231805064,3.0875837674194093
"COCC(=O)N[C@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1
",3.1542,0.751768099746,2.153494698438788
"Cn1nc(C(C)(C)C)c2c1NC(=O)C[C@H]2c1cnc(-c2ccccn2)nc1
",3.0437,0.748625246039,3.448967696724991
"Cc1ccc([C@H](O)CN2CCC[C@H](CN3CCOCC3)C2)c(C)c1
",2.38104,0.898539243726,2.9720909961436632
"COc1cc(-n2cccc2)c(Cl)cc1C(=O)N(C)[C@@H](c1ccccc1)c1ccccn1
",5.3959,0.397477266188,2.930894760692887
"Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cncc2ccccc12
",3.19902,0.782395719742,2.036265410189788
"O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nc(-c2ccccc2)cs1
",4.73,0.440858275958,2.157298351416884
"O=C(CCn1nnc(-c2ccsc2)n1)Nc1ccc2c(c1)OCO2
",2.1591,0.765810819361,2.4194310705122284
"CCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1
",3.8519,0.329737380979,2.834994425268439
"Cn1cc[nH+]c1CN1CCC[C@@](O)(CNS(=O)(=O)c2cccs2)CC1
",0.5962,0.77633179454,3.9936955855358702
"CCCCN(CCO)C(=O)N[C@H](C)c1ccccc1Cl
",3.205,0.799760096755,2.507232292884222
"Cc1ccc(N2CC[C@@H](NC(=O)c3ncccc3OC(C)C)C2=O)cc1
",2.71252,0.892896204453,2.7301028448930307
"O=C1N[C@@]2(C(=O)Nc3c(F)cc(Cl)cc32)N2CCCC[C@H]12
",1.5683,0.771466136188,4.230034008838206
"C[C@@H]([NH2+]CCN1C(=O)CCC1=O)c1cccc(-c2ccccc2)c1
",2.127,0.8312097758370001,3.2824877143742586
"CN1CCC(CNC(=O)CCCC2CCCC2)([NH+]2CCCCC2)CC1
",1.9963,0.7405736764,3.666217305723533
"Cc1cc(C)n2c(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)nnc2n1
",3.84914,0.436380839449,3.026386652729168
"C[C@H](Cc1ccccn1)NC(=O)c1ccc2nc(-c3ccc(F)cc3)cn2c1
",3.8964,0.557511041663,2.7287618976333032
"CSc1ccc(C)c(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1
",4.45912,0.8077047535330001,2.678184588505548
"Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2
",2.52244,0.36282622534,2.681559855855184
"CCOc1ncc(Cl)cc1[C@@H]1OC(=O)NC1=O
",1.4412,0.894408583575,3.261194530010325
"Cc1ccc(Cc2cnc(NC(=O)[C@@H]3Oc4ccccc4O[C@@H]3C)s2)cc1
",4.20932,0.7073270809729999,3.06773645653862
"CNc1ncc(C(=O)Nc2nnc([C@H](C)Oc3ccccc3)s2)cn1
",2.7621,0.696029218786,2.8350004609421564
"COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)c1
",3.7887,0.623472928383,2.685805881854209
"O=S(=O)(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccc(Cl)cc1
",3.8601,0.469590187023,2.2607572292135334
"COc1cc([C@@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@@H]32)ccc1O
",2.8747,0.7137135038,3.4518836818819354
"CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC1=c2ccccc2=[NH+]C1
",0.5417,0.649073675835,3.1151199841541786
"CC(=O)N1CCC[C@H](C(=O)N2CCC(OCc3ccccc3)CC2)C1
",2.4527,0.842572937348,2.503433153249848
"CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2ccco2)c1
",1.9966,0.762549733545,1.8539125540389223
"COc1cc(Cl)ccc1C(=O)N1CCOc2cc(N(C)C)ccc21
",3.4538,0.835099588761,2.2271976719578728
"CCOc1ccc(F)c(C(=O)Nc2nnc(C(C)(C)C)s2)c1F
",3.7648,0.892345272388,2.412792626571848
"CCOc1ccccc1[C@H](CC(=O)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C)NC(C)=O
",2.5823,0.7671984130789999,3.756166275534048
"c1ccc(C[NH+](Cc2cnc3cnccn23)C2CCCCC2)cc1
",2.6471,0.7811028606820001,3.884255105678608
"C[C@@H](c1ccccn1)S(=O)(=O)N1CC[NH2+]C[C@@H]1C(=O)[O-]
",-2.5301,0.696488018266,4.833489840387894
"CCn1nc(C)cc1/C(N)=N/OC(=O)c1ccc(C(C)(C)C)cc1
",2.98622,0.40061749953,2.5086377744042205
"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)c1cccnc1
",2.1184,0.566287580117,2.213395158893709
"Cc1cc(Cl)c([N+](=O)[O-])cc1NC(=O)[C@H](O)c1ccccc1
",3.22872,0.65742327095,2.5094471973368844
"CCN(CC)c1nc(Cl)nc(N[C@H]2CCCC2(C)C)n1
",3.3618,0.8858351633339999,3.331561803373733
"CS(=O)(=O)NCc1ccccc1
",0.7358,0.767294538272,1.5260800229462994
"N#CCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
",2.21568,0.797934742674,2.5161574400269924
"O=C(NCCCN1CCCC1=O)c1cn(-c2ccc(Cl)cc2)nn1
",1.663,0.812528333321,2.248383305662258
"Cc1nc(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)c(=O)[nH]c1C
",2.01704,0.81710716051,2.5439800536278483
"COCC[NH2+]CC(=O)N(C)Cc1c(C)noc1C
",-0.5403600000000001,0.691914265706,3.5292226473419936
"O=S(=O)(/N=C([O-])/C=C/c1ccc2c(c1)OCCO2)c1cc(F)ccc1F
",1.8969,0.6008293232649999,2.902110206007391
"Cc1ncc(Cl)c(C(=O)NN)n1
",0.04192,0.379101170167,2.446658869100144
"C[C@H](CSc1nnc(N)n1C1CC1)c1ccccc1
",3.091,0.8406844692759999,2.8209904759823377
"CCOc1ccc(CC(=O)N[C@@H](CC)c2c(C)nn(C)c2C)cc1
",3.2456400000000003,0.8346000520119999,2.6371120986856003
"CC(=O)N1CCN(C(=O)CCN[C@@H](Cc2ccccc2)C(F)(F)F)CC1
",1.8304,0.835832982702,2.7154517911522507
"C[NH2+][C@H](COC)[C@@]1(N(C)C)CCC[C@H](C)C1
",0.7051,0.76505960783,4.818886996435706
"CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nncn2C2CC2)cc1
",2.9349,0.644910745339,2.6272978919701155
"CCO[C@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
",3.3709,0.489871426079,5.448512890238374
"COC(=O)CNC(=O)[C@H](C)N1CCO[C@H](c2cccc(F)c2)C1
",0.8767,0.827012863458,2.966443000662597
"Cc1csc(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)n1
",1.1732200000000002,0.882129274409,4.114109648503162
"CC[C@@H](c1ccccc1)[C@@H]1CCCN1c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
",3.6655,0.547346702892,3.1909440748662186
"CC(C)(C)c1csc(SCC(=O)c2cc3ccccc3oc2=O)n1
",4.522,0.372199661038,2.4503253413034507
"NC(=O)[C@H](c1ccccc1)[C@H]1CCCC[NH2+]1
",0.3714,0.774695756101,4.077189610645791
"Cc1ccc([C@H]([NH2+]Cc2ccccc2Cn2cccn2)C2CC2)cc1
",3.45452,0.6913088096009999,3.4204649498778767
"C[C@H]1CCCC[C@H]1NC(=O)CCNS(=O)(=O)c1cccc(Br)c1
",2.8124,0.762216583946,2.7892446833549047
"CC(=O)c1cc(CCC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)oc1C
",4.7381199999999986,0.458975423384,2.5007569677395867
"COC(=O)[C@H](N[C@H](C)c1cccc(-n2cccn2)c1)c1ccccc1F
",3.5763,0.671582747331,3.0446763826929644
"Cc1nc(C)c(C(=O)N[C@@H](C)c2ccncc2)s1
",2.64594,0.920505229131,2.5691631122958896
"CCC(CC)C(=O)Nc1ccc(C(=O)N(C)C)cc1
",2.7631,0.8817220862630001,1.8339014322123008
"Cc1nnc(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)s1
",3.03916,0.868725810893,2.8515274582308585
"CCCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1nnc(C)s1
",2.22402,0.731629883738,2.980750669653334
"Cc1ccc(NC(=O)[C@@H]2Nc3cc(F)ccc3S(=O)(=O)N2)c(C)c1
",2.11114,0.777959102356,3.044006504280006
"CCCOC(=O)CCNC(=O)[C@@H]1SCCc2sccc21
",2.5380000000000003,0.8186723787710001,3.253958947282456
"N#Cc1ccccc1N[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1Cl
",4.9783800000000005,0.671862606594,2.6876254824615224
"Cc1ccc(C(=O)NNC(=O)COc2ccccc2[N+](=O)[O-])cc1C
",2.0516400000000004,0.6404268589109999,1.923182339855572
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Cl)c(Cl)c1
",4.80922,0.786664962747,2.210046456454288
"O=C(N[C@@H]1CCN(c2ccccc2)C1)c1coc(-c2ccccc2)n1
",3.3503,0.7805264296960001,2.4687430804847743
"CCOC(=O)N/N=C1\C[C@@H](C)S(=O)(=O)c2ccc(Cl)cc21
",2.3561,0.844211131967,3.378422804711853
"C[NH+](C[C@H]1CCOC1)[C@@H]1CCc2ccccc21
",1.2251,0.837170092252,4.36274503137158
"C[C@@H]1CN(Cc2ccc(C(=O)NN3Cc4ccccc4C3)cc2)C[C@@H](C)O1
",2.9564,0.896305069189,3.034454208017909
"Cc1cc(C(=O)Nc2ccc(Br)nc2C)c(Cl)cc1F
",4.50574,0.768694681644,2.2660978466734867
"Cc1c[nH]c(=O)n1-c1cccc(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)c1
",2.02712,0.714083163626,3.3535819683938533
"CC(C)[C@@]1(Cc2csc3ccccc23)CCC[NH2+]1
",3.1958,0.859664759985,4.055009325313641
"CNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1cc(C)ccc1F
",1.57312,0.843929178389,2.578861656386493
"O=C(Nc1nc(-c2ccccn2)cs1)[C@H]1COCC(=O)N1Cc1ccccc1
",2.5712,0.7173846052320001,2.8209894148315517
"CCC[C@H]1[C@H](C)CCCN1C(=O)NCc1ccnn1C
",2.5303,0.918313313445,3.3957606096186623
"CN(CC(F)F)C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.063,0.77846829478,3.022328342001642
"Cc1cccc(C)c1NC(=S)N/N=C1\C[C@@H]([C@@H](C)c2cccnc2)Oc2ccc(O)cc21
",5.04954,0.368809671543,3.5988031753890115
"Cn1ncnc1NC(=O)NCCOc1ccc(C(F)(F)F)cc1
",2.0344,0.8266038095020001,2.404664292204602
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)c1cccs1
",3.8595,0.809603013247,2.6206029020178416
"O=C(c1ccsc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
",2.9094,0.8232349608089999,2.409456333401783
"COc1ccccc1[C@H](CNc1ccc2nnnn2n1)[NH+]1CCCC1
",0.3598,0.6893484602869999,4.127632061773755
"CCC[NH+](C)C[C@@H]1CCN(C(=O)N[C@@H](C)Cc2ccc(O)cc2)C1
",1.2794,0.711612812613,4.070869255817256
"C[C@H]1CN(CCCNC(=O)Nc2ccc3c(c2)C(=O)CCC3)C[C@H](C)O1
",2.8264,0.787937220179,3.039667442984024
"CCC[NH+](C)C[C@@H]1CCN(Cc2cc(OC)cc3c2O[C@H](C)C3)C1
",1.7652,0.8296036902420001,4.31540953406403
"Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1cccnc1
",3.46194,0.742028310582,2.270236233404651
"CCCn1c(C)nn(C[NH+]2CCC[C@H](c3nccs3)C2)c1=S
",2.00901,0.852257124542,4.747139599985411
"CC(=O)Nc1cccc([C@@H](C)OC(=O)[C@@H](C)c2ccc(Cl)s2)c1
",4.7678,0.7545539514390001,3.105239532256004
"CCCN(C(=O)c1cccc(S(C)(=O)=O)c1)[C@H]1CCc2ccccc2C1
",3.4998,0.790075295801,2.615488935514737
"[O-]C1=NC(=[OH+])C([O-])=C1[n+]1ccccc1
",-2.2222,0.393386042011,4.659181177408115
"COc1ccc(NC(=O)[C@@H]2CCC[NH+]2CCCc2nnc(C)o2)cc1
",1.00522,0.7935400883339999,4.0689787427115585
"COc1c(F)c(F)cc2c(=O)c(C(=O)NCc3ccc4c(c3)OCO4)cn(C3CC3)c12
",3.2819,0.663522000389,2.5374527752204354
"COC(=O)[C@]1(F)CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
",2.7113,0.785637345606,2.8552806653942504
"CN[C@]1(C(=O)[O-])CC[C@H]([NH+](CC2CC2)CC2CC2)C1
",-1.0481,0.650119099223,5.2454567755032215
"Cn1ccnc1SCCC(C)(C)O
",1.6732,0.757496176335,2.6034248049538817
"Cc1cc(C(=O)N2CCN(C(=O)CCc3c(C)n[nH]c3C)CC2)c(C)o1
",2.15358,0.910946723836,2.43969872023289
"NC(=O)c1cccc(COc2ccc3c(c2)OCCO3)c1
",2.1357,0.937286009378,1.8807606443918183
"CC(C)N[C@@]1(C#N)CCC[C@@H](Sc2ccc(F)c(F)c2)C1
",4.25988,0.865726294722,3.7189884346593933
"CNC(=O)[C@H](C)CN(C)C(=O)CSC
",0.1899,0.734482224989,3.039095195073036
"O=C(N[C@@H]1C=C[C@H](CO)C1)c1c[nH]nc1-c1ccc(F)cc1
",1.8826,0.7593196642899999,3.7140297098755197
"CCn1c([C@H](C)[NH2+]C[C@@H](C)CO)nc2ccccc21
",1.3090000000000002,0.8337482675869999,3.887822349914297
"O=C(Nc1nnc(C2CC2)s1)N[C@@H]1C[C@@H]1c1cccc(F)c1
",3.2322,0.8949869338840001,3.1126758637216745
"CC1CCC(N(C[C@H]2CCCO2)C(=O)NCCc2nnc3n2CCC3)CC1
",2.5361,0.827865824798,3.16183409604852
"Cn1c2nc(SCC(=O)c3ccc(Cl)s3)nc-2c([O-])n(C)c1=O
",1.3821,0.514664852956,3.1652782345122947
"COCc1c(/C([O-])=N/S(=O)(=O)C2CCOCC2)oc2ccccc12
",1.1949,0.5990264278499999,3.227240722542056
"CCc1ocnc1C(=O)NC[C@H](C)Sc1ccccc1
",3.1476,0.819004066936,2.994795384529418
"CCCN(C(=O)c1ccc(OC)c(N)c1)C(C)C
",2.5380000000000003,0.8155436962360001,1.9899836952226837
"CCOC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N
",2.508,0.470450247942,2.89647517980862
"Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(Cl)cnn3C)C2)cnn1C
",0.83252,0.792714677378,3.1132236273519744
"CC[C@@H](C)c1ccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1
",4.0061,0.82275494265,3.1000139532523194
"CS(=O)(=O)[C@@H]1CCC[C@H](NS(=O)(=O)c2cccc3cccnc23)C1
",1.8689,0.894830833847,3.1474052875628225
"CC[C@H](C)n1ncc2c(C(=O)/N=c3\[nH]nc4cc(C)ccn34)cc(C)nc21
",2.73604,0.602444264534,3.6526737695994864
"COc1ccc(N/C([O-])=C(\C#N)C(=O)C=C2CCCCC2)cc1OC
",2.67078,0.483607313788,3.0206758515612586
"COc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1F
",3.6843,0.646210058581,2.554208109770835
"CCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)[O-]
",0.4127,0.804080167314,2.8535900234936498
"CC[C@H](NC(=O)NCc1ccncc1)c1ccccc1OC(F)F
",3.6335,0.790858647947,2.6404109880315487
"CCN(Cc1noc(C)n1)C(=O)COc1c(C)ccc(C)c1C
",2.73078,0.8150752510510001,2.452588124622185
"Cc1ccc(C)c(NC(=O)CSC2=[NH+]CCN2)c1
",0.01494,0.7415399269840001,3.2339620323267564
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",2.5229,0.6946671349920001,4.38280533444597
"CCc1ccc(O[C@H](C)C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
",3.8856,0.639973064,2.9888037528424665
"Cc1nc(N2CCOCC2)sc1C(=O)NNS(=O)(=O)c1ccccc1Br
",1.67392,0.663046170771,2.4509247476301517
"CC(C)(C)OC(=O)N[C@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)[O-]
",1.8141,0.508611316445,3.2655140421869504
"Cc1cccc(OCC(=O)NCCCN2CCOCC2)c1
",1.21232,0.77695672913,1.837658248427127
"CCC[NH2+]Cc1nc2c(s1)Cc1ccc(OC)cc1-2
",2.1963,0.727148835223,3.4979297826853566
"C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(-n2cccn2)cc1
",0.9742,0.896497105893,3.6257736131239615
"COCCn1nc(C)c(NC(=O)NCC[C@H]2CCCO2)c1C
",1.83694,0.810760311008,2.823574070786016
"CCN1CC(=O)Nc2cc(C(=O)N3CC[NH+](CC)CC3)ccc21
",-0.1744,0.8398031870039999,3.5753303055182126
"COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(C)ccc1OC
",3.39602,0.80967837396,1.814147489304704
"CC(=O)NCCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1
",2.89164,0.883299057606,1.9817503433153831
"COc1cccc([C@H]2CCCN2C[C@H](O)c2ccccc2F)c1
",3.7048,0.8874368547310001,2.7769775941940646
"Cn1cc(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)cn1
",1.9291,0.828704982708,2.2378190030850402
"Cc1cc(=O)[nH]c([C@H]2CCC[NH+](C(C)C)C2)n1
",0.24902,0.791789970933,4.8045189247093525
"CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2
",2.4529,0.753259048915,3.628409035174559
"Cc1csc(Sc2ccc(NC(=O)c3cccnc3Cl)cc2)n1
",4.90342,0.642190943524,2.205517395351457
"CN(C)CN1C(=O)S/C(=C\c2ccccc2F)C1=O
",2.3811,0.797564391453,2.3459921387907894
"COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(C)C1
",1.055,0.7717070424420001,3.0114549168713878
"CCOc1cccc([C@@H](C)NC(=O)CN(C)c2ncnc3[nH]cnc23)c1
",2.0652,0.6771910749060001,3.045874764125223
"CC(C)(C)OC(=O)Nc1cccc(CC(=O)N2CCC3(CCC3)C2)c1
",3.9787,0.870762779155,2.7012733706411503
"CN(C)c1nc(CNC(=O)C[NH+]2CCC[C@H](c3ccccc3)C2)cs1
",1.2878,0.8264904249930001,4.114749896557713
"O=C(NCCc1ccc(O)cc1)c1csc(-c2ccccc2)n1
",3.4882,0.738270313439,1.853899359655809
"Cc1cc(NC(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)ccc1C(=O)NC(C)C
",2.9897400000000003,0.6009930926129999,2.8609999766684466
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cc1
",2.1843,0.655264821896,2.611339988140472
"C[C@H](NC(=O)Nc1ccncc1)c1ccc(-n2ccnc2)cc1
",3.15,0.766801484188,2.568712419094112
"Cc1ccc(NC(=O)N[C@@H]2CCC(=O)NC2)cc1C(=O)N(C)C
",1.09692,0.789465548216,2.7040824043327536
"Cc1cccnc1C(=O)NC[C@@H](CC(C)C)C(=O)[O-]
",0.5320199999999999,0.827382317016,3.1126814262085816
"C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1
",3.30652,0.6803760076880001,1.997074311874956
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)[C@@H]2Cc3ccccc3O2)C1
",1.1997,0.886948052305,4.402403666291841
"CCn1c([C@H](C)[NH2+][C@H]2CCC[C@@H]2C)nc2ccccc21
",2.8692,0.905234025152,4.0656352975540395
"C[C@H]1CCN(C(=O)CCc2nc(-c3ncccn3)no2)[C@H](C)C1
",2.1062,0.862157000915,3.236747524263995
"O=C(Nc1ccc2c(c1)COC2)C(=O)N1CCO[C@H](c2ccc(F)cc2)C1
",2.3945,0.8249637681119999,2.918916606721876
"O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc[nH]c1=S
",3.44279,0.801605432629,3.7909519817665083
"CCc1cnc(CN(C)C(=O)N[C@@H]2CC(=O)N(CC(F)(F)F)C2)s1
",2.0101,0.873627815373,3.3600409636667736
"CCOC(=O)CN(C)C(=O)CN1C[C@H](c2ccccc2)OCC1(C)C
",1.86,0.739410960969,3.043576380674597
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4ccccc4c3)CC2)cc1
",4.20752,0.578227908713,2.0696778294765235
"O=C(NCCc1cc2ccccc2o1)N[C@H](CO)c1ccc(Cl)cc1
",3.6615,0.612308356336,2.621927384019079
"CC(C)c1ccc(Oc2ncnc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c2N)cc1
",3.6694,0.7120082009469999,3.299333418788536
"CC(C)(C)SCC(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
",3.9649,0.7408649006039999,2.356683760717651
"COc1cc(C(=O)NC[C@H]2CC[NH+](Cc3cccnc3)C2)ccc1C
",1.2334200000000002,0.841639172784,3.8432575888654057
"C[C@@H]1CCCN(C(=O)Nc2cccc(OCc3ccccn3)c2)C1
",3.9244,0.895566243724,2.406692797986299
"CCc1ccc(C(=O)NCCc2csc3nc(-c4cccs4)nn23)cc1
",4.0542,0.527155074163,2.3911687607187204
"Cc1ccc(C2(O)CCN(C(=O)[C@H](Cc3c[nH]cn3)n3cccc3)CC2)nc1
",2.20862,0.713530618594,3.5859106155820215
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NC[C@H]1CCC[NH+]1C
",0.56592,0.6953662153550001,4.225338792626607
"O=C(c1cccc(O)c1)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1
",2.4316,0.8185892990100001,3.2735987616713533
"COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)C)c1
",0.9451,0.807772176248,2.543450288061928
"Cc1cc(NC(=O)c2c[nH]c3nccc(Cl)c23)ccc1C(=O)N(C)C
",3.47882,0.737204068204,2.3970980589191164
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)CSc1nc(N)cc(N)n1
",1.7702,0.654262060526,3.3259199996461297
"C=CCOC(=O)c1csc(-c2ccc(C)cc2)n1
",3.46132,0.609814265443,2.061374702010013
"CN[C@](C)(C#N)CCSCc1cc(C)cc(C)c1
",3.42842,0.781411404827,3.046211432547066
"C=CCc1cc(C[NH3+])cc(OC)c1OC(C)C
",1.9528,0.771646851586,3.037510394549585
"CCONC(=O)Cc1c(C)nc2ccccc2c1C
",2.46184,0.856513393638,2.2097278985317743
"CC(C)(C)n1cc(NCc2cnn(-c3ccccc3)c2)cn1
",3.4359,0.785139094945,2.4214706099340098
"CCCOc1ccc([C@H](C)[C@@H](C)[NH2+]C)cc1
",2.1606,0.78659588486,3.512321261603528
"C[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1cccc(N2CCOC2=O)c1
",1.2551,0.89073770939,3.1686911658636268
"Cc1ccn2c(CN3CCN(S(=O)(=O)CC4CCC4)CC3)c(C)[nH+]c2c1
",1.61774,0.802418859302,3.386323483141217
"Cc1ccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1
",3.44182,0.728391915636,2.065276804974042
"Cc1cnn(Cc2cccc(F)c2)c1NC(=O)c1cc2ccccn2n1
",3.27892,0.604537418344,2.531245489463661
"O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1
",3.8759,0.6914163996320001,1.9657015070325483
"CC(=O)c1sc(N2C[C@@H]3CCCC[NH+]3C[C@@H]2C)nc1C
",1.3000200000000002,0.845114655958,4.898628805362021
"C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2scc(C3CC3)c2c1=O
",4.5913,0.307306916098,3.1254764701733864
"O=C1C[C@H](NS(=O)(=O)c2ccccc2)CN1c1ccc(F)cc1
",1.9095,0.934306171278,2.37418816933698
"CCc1ccc([C@H](C)[NH2+]Cc2cccc(C(N)=O)c2)cc1
",2.1725,0.8411015234170001,3.2217792858756478
"C[C@H](Nc1cc(C#N)c2cc(Cl)ccc2n1)[C@@H]1CCCO1
",3.73928,0.910981792305,3.2840022808132416
"CC(C)c1ccc(NC(=O)CCc2nc(C3=CC[NH+](C)CC3)no2)cc1
",2.0661,0.83568104191,3.664936302586762
"CC1(C)Cc2c(C#N)c(OCCc3ccccc3)nc(N3CCOCC3)c2CO1
",3.26268,0.763976864801,2.6823297566860624
"COc1cccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1
",3.42774,0.7610475936769999,1.8560204669458749
"CCOc1ccccc1-c1nc(CC#N)no1
",2.20138,0.805447412449,2.3096625002079034
"COc1cc(-c2ccno2)ccc1S(=O)(=O)NC[C@H]1CCCO1
",1.8075,0.869687045475,2.9144757110260606
"C[C@@H](c1cccc(O)c1)[NH+](C)C[C@@H]1C[C@@H]1c1ccccc1
",2.7716,0.860817986764,4.1053728572051185
"CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1
",4.0978,0.751819638932,3.0775755914618337
"CCOc1ccc(Cc2nc3ccc(OC)cc3c(=O)[nH]2)cc1
",2.9212,0.779910039992,1.9833873254213863
"Cc1nc([C@@H]2CCCN2Cc2nc(CC(C)C)no2)no1
",2.29662,0.836945852617,3.2322274605822967
"C[NH+](C)CCn1c(=O)oc2ccc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)cc21
",0.9793,0.614644853332,3.632730844222948
"O=C(NCc1ccccc1OC1CCC1)[C@@H]1SCCc2sccc21
",4.3262,0.827656813312,3.14575301776652
"O=C(NCC1(c2ccccc2)CCOCC1)N1CC[C@@](O)(C(F)(F)F)C1
",2.4435,0.8565982635930001,3.2322724971585735
"CCSCCOCn1cc(F)c(=O)[nH]c1=O
",0.4029,0.756251284379,2.797458964858821
"C#CCN(CC(=O)[O-])CC(=O)NC(=O)NC
",-2.8729,0.513031095718,3.3390902335900896
"CN(C(=O)CC1CCCCC1)[C@@H]1CCN(c2ccccc2)C1=O
",3.2207,0.8427380408059999,2.706433053683403
"CC[C@@H]1c2ccsc2CCN1C(=O)c1cc([N+](=O)[O-])ccc1OC
",3.8145,0.60396932721,2.787324393853119
"COc1cccc(-c2nc3cnccn3c2NCCC(=O)Nc2ccc(F)c(F)c2)c1
",4.1238,0.449629361612,2.4147526232221037
"CCCNC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21
",3.8121,0.7183423948909999,2.2811932455211537
"CC1CCN(C(=O)c2ccccc2NC(=O)N2C[C@H](C)O[C@@H](C)C2)CC1
",3.1998,0.868820711555,2.858148697789936
"Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCn2nc(C)cc2C)n3C)c1
",3.95526,0.477119620168,2.33491034695904
"Cc1nc2ccccn2c(=O)c1NC(=O)C1CCCC1
",2.1316200000000003,0.913085880114,2.168289074743665
"C[C@H]([NH2+][C@@H]1CC[C@H]([NH3+])C1)C1CC1
",-0.4887,0.596619392161,5.996570080868933
"COc1ccc(C[C@@](C)(O)CNC(=O)C(=O)Nc2cc(F)ccc2F)cc1
",2.0218,0.6747354185619999,2.6517874527158
"O=C1/C(=C/c2ccccc2OC(F)F)N=C(S)N1Cc1ccco1
",3.5501,0.646957816739,2.775890722542055
"CC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccc(Cl)cc1
",5.0738,0.660666377279,2.8139801894662657
"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@H](c2ccccc2F)C1
",3.7252,0.7303108416840001,3.4173488314551013
"Cc1ccccc1[C@H](C)N[C@@H](C)C1=NC(=O)C2=C(c3ccco3)CSC2=N1
",4.16492,0.8139268895020001,3.9947507960452664
"C[NH2+]C1CCC(N(C)c2ccccc2C#N)CC1
",1.49888,0.883845508639,3.3830009463539064
"O=C(Cc1ccccc1Cl)NCCc1nnc2n1CCC2
",1.7791,0.92240307708,2.1897659407348176
"CC(=O)c1cccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
",2.6764,0.597144274946,3.50362077994252
"CCC[C@@H](Oc1ccccc1C)C(=O)NN
",1.53242,0.455154387896,2.542366231582376
"C[C@@H]1CN(C)c2ccccc2CN1S(=O)(=O)c1cccnc1
",2.1108,0.854482174419,2.817249505029192
"CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl
",2.593,0.7961814590009999,3.4510608350004603
"N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1
",4.33248,0.603690983759,2.4300151467965456
"O=S(=O)(NCc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1
",3.8088,0.8503566336589999,1.7851210983044012
"N=C1NC(=O)/C(=C/c2cc(Cl)ccc2O)S1
",2.18427,0.67490132993,2.90369987394973
"O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc3ccccc3c1)N2)N1CCOCC1
",4.6872,0.567101088204,3.4314029087845723
"O=C1CSC2=NC3=C(CCCC3=C3SCCS3)[C@@H](c3ccccc3)N12
",4.8023,0.663352280988,3.648987363229056
"O=C(C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-])Nc1cccc(Cl)c1Cl
",1.2041,0.780766012305,3.5343987910976673
"Cc1ccc(NC(=O)CC[C@@H]2CCCC[NH2+]2)c(C)n1
",1.53304,0.8724375636789999,3.8158956041874648
"CCSC[C@H](C)N(C)C(=O)N[C@H]1CCC[C@H](C)C1
",3.3481,0.8167259026639999,3.6577217248165033
"CC(C)c1cc(Br)ccc1NC(=O)N(C)Cc1cnn(C)c1
",3.9699,0.860625746115,2.3329341264175247
"COc1cccc(N2CCN(Cc3nc(-c4cccs4)oc3C)CC2=O)c1
",3.56892,0.657740796796,2.380504660062874
"O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccc(O)cc1
",4.0326,0.261039749095,2.1082836481228053
"CCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
",2.70052,0.8819365414299999,2.0587123306172384
"C[C@H](/N=C(/Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)[O-]
",1.1502,0.609322416063,3.3472659221207586
"C/C(=C\C(=O)NCCCNC(=O)c1cccc(F)c1)C(C)(C)C
",3.0542,0.617819039703,2.3202668201202368
"COc1ccc(CCn2cc(C(=O)[O-])c(=O)[nH]c2=O)cc1
",-0.8486,0.8083538316399999,2.4530887132703665
"Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
",2.04504,0.598402383386,2.270919807991868
"N#Cc1ccnc(SCc2cc(=O)c(O)co2)c1
",1.90438,0.853136133414,2.7958344305168015
"CS[C@@H](C)C[NH2+][C@H]1CCSc2ccc(Cl)cc21
",3.1918,0.902645576276,4.507117165298549
"Cc1nc(N2CCO[C@@H](c3cccc(O)c3)C2)c(C)c(C)[nH+]1
",2.10446,0.926219647019,3.763931142746314
"CCCCCNc1cc(-n2cnnn2)ccc1F
",2.4035,0.7988371684569999,2.2123322898972404
"CN(c1cccc(C#N)c1)[C@@H]1CCOC2(CCCCC2)C1
",3.87638,0.7999708781970001,3.637945600858528
"O=C(NC1CCC(c2ccccc2)CC1)C1C[C@@H]2CCC[C@H](C1)C2=O
",4.2244,0.8600151551530001,3.8307083039391077
"C[C@@H](CNS(=O)(=O)c1ccc2c(c1)CCCC2)[NH+]1CCC[C@@H](C)C1
",1.547,0.8534051433869999,4.265579669810635
"CO[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc(N(C)C(C)=O)c1
",2.7484,0.891465683923,2.9641497314318284
"Nc1c(NNC(=O)c2ccccc2Cl)ncnc1Sc1ccc(Cl)cc1
",4.2737,0.415219144177,2.3014321921663634
"CC(C)(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1
",4.71258,0.7757688266600001,3.7819643761957233
"O=C(Nn1cnc2ccccc21)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
",3.2013,0.71064994853,2.317096433551553
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1SC(C)C
",2.88882,0.7967551300040001,3.992838359454504
"c1cnc2ccnc(N3CC[NH2+]CC3)c2c1
",0.0132,0.749587366148,3.3820878984252545
"Cc1cc([N+](=O)[O-])cnc1N1CCO[C@H](C(N)=O)C1
",-0.01128,0.625520495308,3.0675487600060065
"Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)NCCCN1CCOCC1
",-1.99948,0.556366038285,3.2839577369703568
"O=C(Nc1ccccc1I)c1cccc(NC(=O)[C@@H]2CCCO2)c1
",3.661,0.700325853958,2.435773333103357
"Nn1c(N/N=C/c2ccc(O)cc2)nnc1SCc1ccc(F)cc1
",2.5749,0.27029231896,2.3719743130997184
"CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(CC(=O)[O-])cc2)cc1
",1.8258,0.8442775571080001,2.081359597380656
"Cc1c(CNC(=O)Nc2ccc3c(c2)oc(=O)n3C)cnn1C
",1.49512,0.7729315473299999,2.4135864075892184
"C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nc2c(s1)C(=O)CCC2
",3.0757,0.831235182383,2.8844509484827854
"O=S1(=O)CCCN1Cc1nc(-c2ccoc2)no1
",0.8651,0.8334977337389999,2.9694799230333353
"CCN1CCn2c(nc3cc(C(=O)NCc4cccc(C)c4)ccc32)C1=O
",2.75042,0.771827916877,2.305262225574284
"CC(C)C(=O)N1CCC(c2c(S(C)(=O)=O)cnc3ncnn23)CC1
",0.8898,0.826893430174,2.7567097270669425
"CC(C)c1ncc(C[NH+]2C[C@H]3[C@@H](C2)C3(C)C)s1
",1.9372,0.8737510471369999,5.209068795692367
"O[C@@H](c1ccccc1)c1nc2cc(Br)ccc2[nH]1
",3.4071,0.746682248132,2.5396702720592033
"CC[C@@H]1CCC/C(=C2\CCC[NH2+]C2)C1
",2.2404,0.618044967205,4.545585532784107
"COc1cc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc(OC)c1OC
",2.645,0.67024927514,2.5049216177113567
"CC(C)c1ccc(C[NH+]2CCC[C@]3(CCN(C(=O)c4cnccn4)C3)C2)cc1
",2.3112,0.888297937711,4.539463122116941
"CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)ccc2C)ccc1C
",3.89466,0.806605971141,1.9531899290241004
"CCCc1cc(NC(=O)c2nonc2C)n(C)n1
",1.3163200000000002,0.892494200039,2.6749726567611454
"CC1=NC(SCC(=O)[O-])=C(C#N)[C@H](c2cccs2)C1C(=O)Nc1ccccc1
",2.77938,0.7835940072609999,3.6770494377603846
"O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",3.1707,0.629567981982,2.803965418092625
"Cc1c(F)cc(C(N)=O)cc1NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.12522,0.79339854224,4.519903544021929
"O=C(NCc1ccc(C(=O)N2CCC[C@@H](O)C2)cc1)OCc1ccccc1
",2.7099,0.846599466532,2.3514248907455464
"Cc1nsc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)c1C(=O)[O-]
",1.6631200000000002,0.906377452089,4.869052807397224
"O=C1CCc2c(OCc3ncc(-c4ccccc4)o3)cccc21
",4.0495,0.702856602129,2.19605289514578
"COc1cccc(OCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c1
",2.2276,0.926769432419,2.9476293424458127
"C[C@@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccc(C(C)(C)C)cc1
",3.375,0.821545240832,2.8310053848127907
"COCC1CCN(c2nc(C)c(CC(C)C)c(C)n2)CC1
",3.1547400000000003,0.8234829617389999,2.394462188071428
"CCOC(=O)[C@H](CO)N(c1ccc(C)cc1)[S@@](=O)O
",0.8621200000000001,0.607723704242,3.2099236220051366
"CCn1cc[nH+]c1C[C@H](O)c1cc(Cl)c2c(c1)OCCO2
",2.0228,0.944420647142,4.027190537505374
"C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S
",3.2586,0.506743200714,2.988095822682613
"O=[N+]([O-])c1ccc(NCc2ccc(N3CCCC3)cc2)nc1
",3.2021,0.667523785773,2.006729847571373
"COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3C)ccc2=O)o1
",2.9550400000000003,0.677410969649,2.266505521890929
"C[NH2+]C[C@H](C)c1c(C)nn(-c2ccccc2Cl)c1C
",2.4392400000000003,0.915637177668,3.575841067698315
"C=CCNC(=O)C(=O)Nc1cccc(Cl)c1C
",1.88912,0.641556233545,2.0190806286632963
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1cccc(C#N)c1)C2
",3.05138,0.920210002498,4.105190467098853
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1
",0.6738,0.7115653733,3.7018578795744608
"Cc1cc(=O)[nH]c(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1
",3.66442,0.623085896541,2.6091973900227963
"C[C@@H](NC(=O)Nc1ncnn1C)[C@@H](C)N1CCOCC1
",0.0458,0.8373983346089999,3.5588757195087717
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCCS(C)(=O)=O
",1.6085200000000002,0.903248415876,2.1707518187252184
"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCCc1ccco1
",1.9161,0.943268214536,2.6397099445896317
"Cc1cnc([C@H](NC(=O)N2CCOC(C)(C)C2)C2CC2)s1
",2.72302,0.929268848089,3.422587805409884
"Clc1cccc([C@H]2CCN(c3ncnc4c3CC[NH2+]C4)C2)c1
",1.7434,0.924985246815,3.7718150671593698
"CC[C@H]([NH2+][C@H](c1cccc(C(F)(F)F)c1)C1CC1)c1c(C)nn(C)c1C
",4.22154,0.7834533900499999,4.049673424570006
"CC(C)(CNc1cc(OC(F)F)c(F)cc1N)S(C)(=O)=O
",2.2444,0.7855536769470001,2.8784179794065285
"CCOC(=O)CN[C@H]1CCCS[C@H]1C
",1.4232,0.730337018993,3.5051762874933274
"CCO[C@H](CCNC(=O)Nn1cnc2ccccc21)C1CCCC1
",3.2748,0.804772876625,3.125029281502784
"Cc1c(C(=O)N(C)Cc2c(F)cccc2Cl)cnn1-c1ccncc1
",3.64042,0.696366775588,2.3055002471656536
"Clc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1
",1.7380000000000002,0.76021438495,4.210201820171985
"COC(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1
",0.9387,0.724501322621,2.5916397809133347
"O=C1CCC(=O)N1c1ccc(Br)cc1
",2.1025,0.7223792771809999,1.87220957977498
"CSC[C@@H](C)N(C)C(=O)NCc1cc[nH+]c(N2CCCCC2)c1
",2.3839,0.867439496497,3.990739411940529
"Cc1noc(C)c1[C@H](C)Nc1ncccc1C#N
",2.73122,0.89070336409,3.0608898815266583
"CC[C@H](C(=O)N1CCc2cc(F)ccc2C1)c1ccccc1
",3.9042,0.8132735784559999,2.4359868676665557
"O=C1CCC(=O)N1c1c(Cl)c(F)nc2c1Oc1ccccc1O2
",3.4255,0.493190071825,3.0493575244531232
"Cc1nnc(NC(=O)c2oc3ccccc3c2C)s1
",3.15344,0.767644540467,2.110689969165543
"CCS(=O)(=O)C[C@@H](C)[NH2+]C1[C@@H](C)CCC[C@H]1C
",1.1977,0.819072464715,4.762018895536582
"N#Cc1ccc(OCC(=O)NCc2ccon2)cc1
",1.24148,0.8804606936299999,2.214617894573468
"COc1cc(C[NH+]2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)cc(OC)c1OC
",1.3689,0.783638652588,4.488160542740526
"C[C@H](NC(=O)Nc1cccnc1)c1cccs1
",3.0258,0.865987651081,2.4388688678305592
"C[NH+](C)CCn1cnc(CC[NH3+])c1
",-2.188,0.569403473805,5.014885903854979
"Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)[C@@H]1CCC(=O)O1
",2.70162,0.818964442155,2.6113755421989264
"COC[C@H](C)NC(=O)NCC[NH+]1CCC[C@@H](C)C1
",-0.3647,0.631266135549,4.7164329524460165
"CC(C)(C)c1cccc(I)c1
",3.5887,0.6096659969179999,1.9649913177295897
"Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccc(C(C)(C)C)cc4[nH]3)ccc21
",3.9081,0.538325242297,2.3903442079993265
"CCc1cccc(NC(=O)C[C@H](NC(C)=O)c2ccc(OC)cc2)c1
",3.4636,0.7934585302930001,2.2894683730300667
"O=C(CCNC(=O)Nc1ccccc1)NCC1([NH+]2CCCCC2)CCCCC1
",2.0861,0.5807750114729999,3.3062893457883664
"CC(C)(C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
",3.7376,0.6684847155100001,2.116588559703425
"C#Cc1cc(F)c(NC(=O)N2CCNC(=O)[C@@H]2c2ccccc2)c(F)c1
",2.6511,0.810994088991,3.0221751315105223
"Cc1cc2c(N(C)CCC(F)(F)F)ncnc2s1
",3.38832,0.842609208652,2.7516169958506267
"CSc1n[nH]c2ncnc(NC3CCSCC3)c12
",2.3823,0.842572811785,3.0854072982705802
"O=C(Nc1ccc2c(c1)OCCCO2)c1cn(Cc2ccccc2)nc1-c1cccs1
",5.0735,0.459601629055,2.3003752755087508
"CCCC[C@@H](C(=O)[O-])[C@]1(O)CCC[C@H](C(C)(C)C)CC1
",2.9002,0.7826669758149999,4.008496102687339
"COc1ccc(F)cc1NC(=O)N[C@H]1CCN(c2ccccc2F)C1=O
",2.9004,0.872458907286,2.56467734436616
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c1
",2.51632,0.775277145681,2.669597380613963
"CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H](C)c1cccc(C#N)c1
",1.94718,0.905375755732,3.072542980113941
"C[C@@H]([NH2+]Cc1ccc(OC(F)F)c(Br)c1)c1cccc(C#N)c1
",3.74678,0.803621007848,3.6049012573547317
"Cc1cc(=O)[nH]c(-c2ccc(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)[nH+]c2)n1
",0.8640200000000001,0.9000558226450001,4.168034683037567
"CC(C)(C)SCCCC(=O)N1CCO[C@H](c2nccs2)C1
",3.3549,0.7628788172,3.2882572519773428
"CC(C)[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CCOC1CCOCC1
",-0.1673,0.731018575336,4.60687305004401
"Cc1ccc(/C=N/NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)s1
",2.14832,0.676026093009,3.000888298438648
"Cc1cc(Br)ccc1NC(=O)CSc1cccs1
",4.54982,0.789860495994,2.0575873716932715
"c1ccc([C@H]([NH2+]C[C@H](c2cccs2)N2CCOCC2)C2CC2)cc1
",2.8361,0.831660733714,3.7678087124750985
"CO[C@H]1CCC[C@H](OC(=O)C2CCN(C(=O)C(C)C)CC2)C1
",2.3818,0.748508627411,3.051830970909569
"O=C(CSc1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
",4.3984,0.56836538368,1.9350837450506384
"O=C([C@H]1CCOc2ccccc2C1)N1CCN(Cc2ccccc2CO)CC1
",2.4645,0.884866195932,2.6464738425989083
"CCOc1ccc2ccccc2c1C(=O)N1CCN(Cc2nc(C)cs2)CC1
",3.96142,0.633421928425,2.2258178010729197
"CCOc1ncccc1CNC(=O)N1CC[C@@H]([N+]2=CCCC2)C1
",1.6413,0.8472123847249999,3.6501755649035257
"COc1ccccc1-c1ncc(C[NH+]2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)s1
",2.4011,0.805278149355,4.520565823253516
"CCOc1ccccc1NC(=O)C[S@](=O)Cc1ncc(Cl)n1C
",2.3596,0.827768633464,3.0248923631239624
"NC(=O)[C@@H]1CN(CC(=O)Nc2cccc(F)c2)CCO1
",-0.0497,0.8342449118269999,2.508125459717389
"O=C1[C@@H]2[C@H](c3ccc(O)cc3)NN(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1
",3.14,0.754576025259,3.4814128005716043
"Cc1csc([C@@H](C#N)C(=O)c2cc3c(C(C)C)nn(C)c3s2)n1
",4.0132,0.646496658251,3.5022362504866
"CC(=O)c1ccc(NC(=O)[C@H]2CCO[C@@H]2C)cc1
",2.2527,0.835270978962,2.8421667017576
"Nc1ccc(SCCCc2ccccc2)c(F)c1
",4.1328,0.478256617107,1.901499449660552
"CS(=O)(=O)N1CCCc2cc(-c3csc(-c4ccsc4)n3)ccc21
",4.2508,0.6587545145629999,2.474914409341189
"NS(=O)(=O)C[C@H]1CCC[NH+]1CC(=O)Nc1ccccc1Cl
",-0.3857,0.710810954447,4.244679150839766
"COc1ccc(-c2nnc(S[C@@H](C)c3nnnn3-c3ccccc3)n2N)cc1
",2.4965,0.391888281882,2.8200576241290314
"O=C(Nc1c(F)cccc1Br)c1cccc(-n2cccn2)c1
",4.0262,0.739322493444,2.0821299505933504
"COc1ccc2c(c1)[C@H]([NH2+]CCNc1ncccc1C(F)(F)F)CCO2
",2.6081,0.767673506394,3.672246697597157
"CCOC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
",2.5704,0.8721632397779999,1.9916138600286395
"O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC(Oc2ccccc2)CC1
",4.5049,0.719172025822,2.0950202561977167
"C[C@H](NC(=O)Nc1cc(Br)cn(C)c1=O)c1ccncc1
",2.4255,0.89179095719,2.753123879680441
"O=C(NCC#CCOc1ccccc1F)c1c[nH]c2ccccc12
",3.1192,0.715805411089,2.2978244523416667
"CCc1nsc(N2CCN(CCS(N)(=O)=O)CC2)n1
",-0.489,0.820008604261,2.61171570694977
"COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H]2c2ccccc2C)c1
",3.5380199999999995,0.798143322756,2.4706492521509453
"CC(C)(C)N(CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1
",0.9771,0.665378309951,2.6622243197328697
"COc1cc(NC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)cc(OC)c1
",3.3548,0.696394823601,2.0717375975717687
"CCC1(CC)CCN(S(=O)(=O)c2ccc(N)cc2C)C1
",2.77802,0.863877517832,2.5808798979555405
"CCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cn2)c1O
",2.4385,0.901823986876,2.1961893257291494
"Cc1ccccc1CN(Cc1cccnc1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
",4.41902,0.43626054388,2.2724580839143864
"C[C@@H](NC(=O)N[C@H]1CC(=O)N(C2CC2)C1)C(=O)N1CCc2ccccc21
",1.0267,0.857023420265,3.116741743100791
"COC(=O)C(C)(C)[C@H]1CCCN(Cn2ccc(-c3ccccc3)n2)C1
",3.4188,0.766068878845,2.9985569073126856
"Cc1ccc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)c1
",4.85714,0.413069701256,2.379354229588401
"CS(=O)(=O)CCCNC(=O)c1cc2cccc(Cl)c2o1
",2.2507,0.860514922587,2.231649781405425
"COc1ccc(NC(=O)[C@@H](C)S[C@H]2[NH+]=c3cccnc3=[NH+]2)cc1OC
",-2.4432,0.563432543749,4.237410893307444
"COc1cccc(NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c1
",3.3665,0.8122106451209999,2.3405966990612423
"C[C@H]1C[C@@H](Nc2ccc(CN3CCOCC3)cc2)CS1
",2.8247,0.915872725106,3.1686860333474773
"Cn1cc2cc(C(=O)[O-])ccc2n1
",-0.0632,0.627815453659,2.9601359038549795
"Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1
",4.65364,0.596329484098,2.9157288748808368
"O=C(CC1=c2ccccc2=[NH+]C1)N/N=C/C1=C[C@@H]2SC=C[C@H]2S1
",-0.3284,0.602833040612,5.1341241799612405
"Nc1nnc(SC(F)F)s1
",1.435,0.7118067475579999,2.8764385974447446
"CC1(C)CCN([C@@H](C[NH3+])c2ccc(Cl)c(Cl)c2)C1
",3.0083,0.900781295252,3.5011084498155123
"CC[NH+]1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1
",0.5986,0.891566563762,3.6671383743724353
"O=C(Cc1ccc(F)cc1)NCCCCn1cnnc1
",1.5563,0.787801933469,2.2035653975134544
"COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1
",4.0896,0.480446245993,2.904171502278505
"CS[C@@]1(NC#N)NCCC2=c3ccccc3=[NH+][C@H]21
",-1.99952,0.346872064845,5.379746630751684
"Cc1csc(=O)n1CCN1C(=O)N[C@](C)(c2ccco2)C1=O
",1.27842,0.869687642687,3.174778761019104
"CCOC(=O)[C@@]1(C)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21
",2.5286,0.596932059432,3.627197748037764
"C[C@@H](Cl)c1nc2cccc(Cl)c2n1C[C@@H]1CN(C)CCO1
",3.3201,0.795480636892,3.396759099587686
"O=C(/C=C/c1ccccc1)Nc1c(Cl)cccc1Cl
",4.6453,0.783606236526,1.790933558909133
"Cc1ccnc(NC(=O)CSc2nnnn2C)c1
",0.64432,0.830596456633,2.2160525300643137
"C#Cc1cc(F)c(NC(=O)N(C)[C@H]2CC[NH+](C)C[C@H]2C)c(F)c1
",1.3329,0.800991362868,4.7292077014130465
"C[C@@H]1OCC[C@H]1C(=O)c1ccc2c(c1)CCCC(=O)N2
",2.5691,0.840648816524,3.322740366703683
"C[NH2+][C@@H](C)c1cccc(OC[C@@H](C)C(N)=O)c1
",0.441,0.769405669543,3.7672501920544015
"Cc1ccccc1OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
",2.62622,0.362007616748,3.46886689383353
"Cc1cc(N/C(=N\c2ccc(Cl)cc2)n2sc(C)cc2=N)no1
",3.93521,0.525723206907,3.1790832049264965
"Cn1cc(COC(=O)CCc2cccs2)cn1
",2.1576,0.766346166109,2.241505514336632
"CC[NH2+][C@H](Cc1nc(C)c(C)s1)c1cscc1C
",2.99696,0.887548521613,4.329084035372811
"CCCCNC(=O)Cn1nc2cc(C)nc(Nc3cccc(C)c3)n2c1=O
",2.16774,0.625620200719,2.4699538970606945
"[NH3+][C@H](CSc1ccccc1Cl)[C@@H]1CCO[C@]2(CCOC2)C1
",2.6283,0.8614558606470001,4.720263804186462
"CC[C@@H](CSC)N(C)c1cc(N2CCCCC2)ncn1
",3.0447,0.795836626157,3.2398212954605947
"CCC(=O)N1CCN(Cc2cncs2)CC1
",1.1973,0.804684551673,2.3183253984252548
"N#CCN1CCN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)CC1
",2.57548,0.654684254468,2.3229623079918693
"C[C@H]1c2[nH]c3ccc(Cl)cc3c2CCN1[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
",3.9807,0.36531246526,3.356725706158536
"CCOc1ccc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)c([N+](=O)[O-])c1
",4.314019999999998,0.4814165315640001,2.3045717804268997
"O=c1c(Cl)nsnc1N1CCCCC1
",1.5419999999999998,0.742628711349,2.7055767395382913
"O=C(NCCOCC(F)(F)F)N1CCC(Cc2ccccc2)CC1
",3.2296,0.7926728075820001,2.16244502118459
"O=C(NC[C@@](O)(c1cccs1)C1CC1)C(=O)Nc1ccc(F)cc1
",2.2397,0.727076612132,2.990484669398469
"O=C([O-])c1cc(Br)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
",3.5473,0.459837611064,3.908086000111652
"Clc1ccc2nc3c(nc2c1)Nc1ccccc1O3
",4.1325,0.501352924618,2.453053339128912
"COC(=O)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1
",1.8222,0.790420119656,2.5933981682900296
"CCn1nc(C)c(NCc2cccc(-c3ccccn3)c2)c1C
",4.19394,0.737898618668,2.127307605141665
"COc1ccc(F)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1
",4.3977,0.678552691935,1.9276459135800827
"[NH3+][C@H]1CC[C@H](c2nc(-c3cc(F)cc(Br)c3)no2)C1
",2.5162,0.920296065934,3.855780937238921
"FC(F)(F)/C(Br)=C(/Br)C(F)(F)F
",4.1124,0.566692859366,3.6664431209900457
"COc1ccc(NCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
",3.0408,0.730770193261,3.5390748389706115
"Cc1c(Cl)cccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1
",4.0872199999999985,0.738431351133,3.6448961975687886
"COc1ccc(NC(=O)Cc2csc(NC(=O)NC3CCCCC3)n2)cc1C
",4.09552,0.652942899305,2.1576250446626624
"CCS(=O)(=O)N(C)CC(=O)O[C@@H]1CCc2ccccc2C1
",1.3686,0.778816069086,2.8740389990438366
"O=C(/N=C(/[N-]C[C@H]1CCCO1)Nc1cccc(F)c1)c1ccc(Cl)cc1
",4.6401,0.598174524012,3.4247940988445578
"CC(=O)N1CCC[NH+](C2CCC(C(C)(C)C)CC2)CC1
",1.7284,0.783709428055,4.265809635541565
"O=C(NCCc1ccccc1)[C@H](c1ccccc1)n1cccc1
",3.4364,0.728019255125,2.430253251133012
"COc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2)cc1
",2.4374,0.512676788979,1.872434447530047
"CCN1C(=O)[C@@H](Cc2cc(OC)ccc2OC)c2ccccc21
",3.3966,0.832492095565,2.5974392935973345
"NNC(=O)c1ccc(CSc2cc(F)ccc2N)o1
",1.8967,0.26308314059300003,2.4418181742937493
"CCCC(=O)Oc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
",4.1741,0.495634829922,2.0921461440856337
"NC(=O)C1=C(N)Oc2nc([O-])[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1
",-0.3232,0.709887917558,3.548539547189895
"C[C@H](NC(=O)Nc1ccc(F)cc1F)c1ccncc1
",3.2425,0.890071736613,2.3567746355415657
"COc1ccc([N+](=O)[O-])c(C(=O)N(Cc2ccc(C)s2)C(C)C)c1
",4.02412,0.562661999101,2.32107777440422
"O=C(Cc1cccc2ccccc12)NC[C@@H](O)C1CCCCC1
",3.4397,0.869854614615,2.4519087451561092
"CCC[C@H]1[C@@H](C)CCCN1C(=O)CCc1c(C)nn(CC(C)C)c1C
",4.51574,0.6955299673559999,3.307120711037352
"Cc1cccc(S[C@H](C(N)=O)c2ccccc2)c1
",3.31372,0.838707007936,2.3006451937438523
"O=C(Oc1ccc(OCC2CC2)cc1)[C@H]1CCCS1
",3.2764,0.601198729617,2.8322583081501698
"CCCN(C)C(=O)c1ccc(Br)cc1F
",3.0702,0.819212691229,1.9504861957269952
"Cc1ccc(-c2csc3ncnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)c23)cc1
",3.4088199999999995,0.248884291215,2.7146186654728592
"CCCN(CCC[NH3+])c1ccc(C(N)=O)cn1
",0.0289,0.720811046222,3.041063963182617
"O=C(c1ccc(F)cc1F)N1CCN(Cc2ccoc2)CC1
",2.5158,0.872906039065,2.1046903901537903
"Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@H](C)c3ccccc3)c12
",4.68922,0.5497580829559999,2.4691846540591555
"CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
",3.3185,0.8963296794679999,1.8291339498727588
"CC[C@H](C)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
",5.2653,0.484263105886,2.545111770362229
"N#C[C@@]1(NC(=O)C[C@@H](O)c2ccc(Cl)cc2)CCSC1
",2.27898,0.896304801681,3.4585998953329486
"CCn1nc(C)c(/C=C(/C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)c1C
",4.372319999999998,0.620267212125,2.492433514049191
"CNC(=O)c1cccc(-c2ccc(C(=O)[O-])cc2O)c1
",0.7823,0.87638684967,2.38697341776906
"Cc1noc2nc(C(C)C)cc(C(=O)OCc3nc(C4CC4)cs3)c12
",4.34552,0.605452137122,2.809007719693128
"CCO[C@@H]1CCC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
",1.6075,0.829277209655,4.0315938065065655
"CN(C)C(=O)c1ccc(F)c(NC(=O)c2cc(-c3ccccc3)on2)c1
",3.4348,0.7633841175210001,2.0264509857755684
"CCC[NH2+][C@H](c1ccc(Cl)cn1)C1CCC(CC)CC1
",3.9659,0.816240774429,3.839000242829015
"CCN(C)C(=O)[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
",3.3668,0.887463200837,2.988944738525145
"CCOC(=O)[C@H](CN1CC[NH+]2CCC[C@@H]2C1)NC(C)C
",-0.721,0.6601607217319999,4.849744464702682
"CN(CC[NH+](C)Cc1cc([O-])n2nccc2n1)c1ccccc1
",-0.046,0.714119082766,4.235858228508577
"CCO[C@@H]1CCCN(C(=O)c2nc(C(C)(C)C)n[nH]2)C1
",1.7433,0.922154501112,3.219609355821285
"C#CCNC(=O)Cn1cnc2ccsc2c1=O
",0.2074,0.808023187319,2.5675617741482477
"CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc[n+]([O-])c1
",1.6582,0.639158933524,2.350782347222621
"CCN(CC#N)C(=O)C1(c2cccc(Cl)c2)CCC1
",3.13378,0.7826174043170001,2.5365737955955243
"COc1cc(OC)c(NC(=O)[C@H]2Cc3ccc(C)cc3S2)cc1Cl
",4.32112,0.8417851115199999,2.742161133233143
"Cc1csc([C@@H](C#N)C(=O)[C@H](C)SCc2ccccc2)n1
",3.9497,0.781864063572,3.2531392821170213
"CS(=O)(=O)NC1CCN(C(=O)C=C2CCCCC2)CC1
",1.4171,0.809899661183,2.6041490371496803
"CC(C)C[C@H](O)C1CCN(c2ccc3cccc(Cl)c3n2)CC1
",4.5116,0.85528438091,2.8107510095736656
"CCOC(=O)Cc1csc(-n2nc(C)c(Cl)c2C)n1
",2.70464,0.810899461361,2.421482967193157
"CCCC[C@H]([NH3+])C(=O)NC[C@H]1CN(C)CCO1
",-0.7661,0.6740753326729999,3.8643120507322655
"CC1(C)CCC[C@H]1NC(=O)c1cc(Br)cnc1Cl
",3.806,0.811874724504,3.0579354513853705
"COC(C)(C)CNC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.0333,0.853222137,3.491441730058201
"O=S(=O)(/N=C(\[O-])COC1CCCCC1)c1ccc2c(c1)OCCCO2
",1.6447,0.583792032411,2.911562774638181
"CC(C)[C@H](NC(=O)N1CCC[C@@H]1c1ccccc1)c1nc2ccccc2[nH]1
",4.8067,0.669026779574,2.942004503875898
"CCCC[C@H]1CCC[C@H]1NC(=O)N[C@@H]1C=C[C@H](CO)C1
",2.5815,0.653289624919,3.96691150989718
"Cc1nn(C)c(C)c1CCC[NH2+][C@@H](C)c1cccc(F)c1
",2.43324,0.814611712419,3.5899973544815014
"CC(C)(O)[C@@]1(C)c2ccccc2CCN1Cc1ccccc1
",3.731,0.905736094587,2.902046031083783
"O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1
",2.6221,0.6431417525990001,3.0735520392228017
"Cc1cccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(Br)s3)nc12
",4.79242,0.66280127258,2.7756240637176983
"CCOC(=O)[C@H]1CCCN(Cc2cnc(C(C)(C)C)s2)C1
",3.2157,0.788669902817,2.851094967213598
"C[NH+](C)[C@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
",0.6869,0.6295599788490001,3.3986679670912707
"C[C@H](NC(=O)C[NH+](C)C1CCC1)c1ccc(Cl)cc1
",1.5844,0.851823608286,3.778565947100855
"COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cnc4ccccc4n3)nc12
",3.92562,0.385621927977,2.585725148367072
"CCOc1ccc(-c2noc(-c3nnn(-c4ccccc4)c3N)n2)cc1
",2.9652,0.5851866920709999,2.213788598775402
"CC[NH+]1CCN(Cc2nc3cc([N+](=O)[O-])ccc3o2)CC1
",0.4564,0.667425902384,3.5862966973552464
"Cc1ccc2cccc(Oc3ncnc(NN(c4ccccc4)c4ccccc4)c3N)c2n1
",5.87292,0.318357081555,2.5818202682371356
"C[C@@H](CCNC(=O)N(C)C1CCS(=O)CC1)c1ccccc1
",2.7327,0.901426197932,3.1541576936148012
"Cc1ccc([C@@H]2CC(c3ccccc3)=NN2)cc1
",3.43372,0.830752974262,2.4946804707864563
"O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc2ccccc12
",3.9122,0.382853431473,3.2712004100230025
"C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)C2=NC=CC2)C1=O
",1.6593,0.8583593108319999,3.363743567217069
"O=C(CSc1ncn[nH]1)c1cccs1
",1.8412,0.641125852479,2.465736870870373
"CC[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)cc1)C(=O)N1CCOCC1
",1.5830000000000002,0.855153969385,3.0105782984287583
"COC(=O)c1ccc(OC(C)C)c(NC(=O)c2ccnc(Cl)c2)c1
",3.5611,0.644044242326,2.0167712655284795
"O=C1CCCC2=C1[C@H](c1ccc(-c3cccc(Cl)c3)o1)c1c([nH]c(=O)[nH]c1=O)N2
",3.5411,0.585435339637,3.2545911620420678
"C[C@H](CO)[C@H](C)NC(=O)NCCc1nnc2n1CCCCC2
",0.8631,0.737948037482,3.3152656900244044
"NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)cc1
",2.3342,0.8080487616840001,3.0050934501871835
"COc1ccc(Nc2cc(N)nc(-c3ccc(F)cc3)n2)c(OC)c1
",3.6257,0.718955498584,2.093883738885202
"Cc1ccc(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1
",3.94734,0.504834384128,2.5547947225451817
"Cc1ccc(N2CCC[C@H](NC(=O)[C@H](C)[NH+](C)C)C2)cc1
",0.61302,0.868397546383,3.5435910871792884
"O=C(CNc1cccc2ccccc12)N/N=C/c1cc(O)ccc1[N+](=O)[O-]
",3.0158,0.34927294681500004,2.266453434365495
"CN1CC[NH+](C)C[C@H]1Cn1c(=S)[nH]c2cccnc21
",-0.07741,0.778241293148,4.599547603905588
"CC[NH+]1CCC[C@@H](CNC(=O)N[C@@H](C)c2cnn(C)c2)C1
",0.0951,0.7402682643240001,4.53382368665159
"CC(C)c1cc(C(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)on1
",3.5171,0.7971749145029999,3.032242450492909
"COc1ccc(NC(=O)C2CCN(c3cc(-c4cccc(C)c4)ncn3)CC2)cc1Cl
",4.969119999999998,0.585436690207,2.185640782254083
"COc1cc2c(c(C[NH+]3CCC(c4nc(C(F)(F)F)c[nH]4)CC3)c1)O[C@H](C)C2
",2.7230000000000003,0.8316940918250001,4.5378874412879595
"CCCNC(=O)CCNC(=O)NCc1nccc2ccccc12
",1.9503,0.734340615398,2.086855856889917
"O=C(Nc1ccc2c(c1)COC2)N1CC[C@H](Oc2ccccc2Cl)C1
",4.0554,0.866992191032,2.749927963576507
"C=C(C)COc1cccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2CO)c1
",2.2473,0.545750231506,3.0405250613928776
"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(=O)OC)o1)n2CC
",1.7529,0.675364936025,2.5968621817713533
"CC[C@H](NC(=O)Cn1ccnc1)c1ccc(F)cc1F
",2.4288,0.913288414085,2.7390174926844235
"COc1ccc2nc(NC(=O)c3ccc(C)c(C)c3)sc2c1
",4.17404,0.7584734001919999,1.7911253422984197
"CCN(CCOC)S(=O)(=O)c1cc(C)cc(N)c1C
",1.54264,0.812669394345,2.3244858666014405
"Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c(C)o1
",2.0051400000000004,0.891339517188,3.3649041086381692
"NC(=O)c1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1
",3.3361,0.881884857411,1.8721034571950612
"CNc1nc(CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cs1
",2.8433,0.519974714747,2.3375237130809268
"Cc1cc(OCC(=O)Nc2nc3ccccc3s2)ccc1Br
",4.38472,0.7029194875720001,1.9079189615823624
"CC(=O)N1CC[C@@H]([NH2+]C2CC2)C1
",-0.667,0.610087241977,4.464334142816707
"COc1cccc([C@H]2C[NH+](C)[C@@H]3C4CCN(CC4)[C@H]23)c1
",0.7699,0.871331438183,5.098996530741744
"CC(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccnc(C)c2)cc1
",3.46772,0.8062689612639999,2.4561875554316543
"C#CCOC[C@H]1CCC[NH+](CC(=O)Nc2cc(C)ccc2C)C1
",1.18664,0.619127077252,4.255617013236562
"C[S@@](=O)c1ccc(C(=O)Nc2ccc(COC(C)(C)C)cc2)cc1
",3.9914,0.8599710847200001,2.5681016091751125
"COC(=O)[C@H](Nc1cc(C)c([N+](=O)[O-])cn1)C(C)C
",1.90772,0.50018576999,2.8886861682900284
"CCc1cc(C[C@@H](C[NH2+]C)c2ccccc2F)n(C)n1
",1.6411,0.862204652672,3.738007602574532
"CCOC(=O)CC[NH2+][C@H](C)c1c(C)noc1C
",0.8690399999999999,0.7618706857750001,3.9382683149672726
"C[NH+](C)C(C)(C)[C@H](O)c1ccccc1F
",0.7822,0.772757132685,3.7845131128002
"CCOc1c(Br)cc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1OC
",3.2669,0.504511464782,2.1955468849149438
"COc1ccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(F)cc2)cc1OC
",4.81492,0.35200716841,2.196050803961477
"CCc1nn(C)cc1C(=O)N(CC)c1ccc2ccccc2c1
",3.8024,0.7126542956199999,2.353094092500461
"COc1cc(Cl)c(C)cc1NC(=O)CS(=O)(=O)Cc1cc(C)ccc1C
",3.82736,0.781260147405,2.230405753199925
"COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)c(OC)c2)cc1
",2.6232,0.626155609118,3.233452710469315
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)COc1cccc(-n2ccnc2)c1
",3.6098,0.662837702568,2.6463028306532888
"CN1CCO[C@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])C1
",-0.6497,0.770335824344,3.664987314988764
"Cc1n[nH]c(-c2ccc(C(=O)NCC(=O)N3CCCC3)cc2)n1
",1.13232,0.896441839087,2.2995474652815275
"COc1ccc(OC)c(-c2c(-c3ccccc3)ncn2[C@H]2CCN(C)C2=O)c1
",3.6375,0.6634343075110001,2.8620377309666374
"O=C(COc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1
",3.0429,0.636223566616,2.0169848919021067
"O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1ccc2ccccc2c1
",2.7559,0.480054734903,2.189224084058255
"CCOc1c(Br)cc(C[NH2+][C@@H](C)Cn2ccnc2)cc1Br
",2.9589,0.744857925951,3.8452856744023753
"CCOc1ccc(OCC(=O)N2CCC(Cn3cc[nH+]c3C)CC2)cc1
",2.32692,0.764219845943,2.9113944125405826
"Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1
",2.44484,0.391364154193,3.0121246574382536
"COCCCNC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1Cl
",3.00002,0.619221704331,2.194983796642473
"O=Cc1ccc(C(=O)NNC(=O)c2ccc(Br)cc2Cl)cc1
",2.9898,0.627398003513,1.9557059549168976
"CC(=O)Nc1ccc(OCC(=O)N[C@H]2CCCC[C@H]2C)cc1
",2.7187,0.8744437733299999,2.5175508016869355
"O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)c1ccc(Br)cc1
",4.3813,0.407894299258,2.5378491787241804
"O=C(NCCc1nnc2n1CCC2)c1ccc(F)c(F)c1
",1.475,0.937325531978,2.1944813127398617
"C[NH2+][C@H](CC1CCCC1)[C@H]1CN(C)CCO1
",0.4591,0.77152045891,4.289038774525388
"S=C(Nc1ccccc1Cc1ccccc1)NC1CC1
",3.7262,0.811906821794,1.7765285274869296
"Cc1n[nH]cc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1
",4.45332,0.698017667147,3.1180740031715803
"O=C(NCC(c1ccccc1)c1ccccc1)c1cc([O-])n2ncnc2n1
",1.7598,0.5908164526899999,2.6478426122761918
"COc1ccc(CCC(=O)Nc2ccc(OC(F)F)cc2)cc1
",3.8679,0.8149648306589999,1.6955764593643678
"Cc1c(C(=O)N2CCC[C@H](CN3CCOCC3)C2)cnn1C(C)C
",1.95682,0.849204585713,2.8949175491175207
"O=C(Nc1cccc(F)c1)c1[nH]c2ccccc2c1Cl
",4.2127,0.69971088898,1.896270451261884
"O=C(NCC1CCC1)c1ncn[nH]1
",0.3346,0.719974125033,2.420164490133565
"CCC[C@H]1C[C@](O)([C@]2(C#N)CC[C@H](CC)C2)CCO1
",3.4166800000000004,0.829852081961,4.498061112082662
"COC(=O)c1cccnc1N1CCCN(c2cc[nH+]c(C)c2)CC1
",1.7074200000000002,0.8096708313269999,3.0208080548261385
"COc1ccc2[nH]c(=O)c([C@H]3CC(O)=Nc4c3c(=O)[nH]n4C(C)C)cc2c1
",2.7310000000000003,0.6562877558219999,3.611313340449687
"COc1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)[NH+]2CCCC2)cc1
",1.9308,0.633884704414,4.287747395434739
"C[C@@H](Cc1ccsc1)NC(=O)c1ccc(C(=O)NC2CC2)cc1
",3.0013,0.8473664277130001,2.40879716341982
"Cc1nn(C)c2ncc(NC(=O)[C@H](C)n3cnc4ccccc43)cc12
",2.82612,0.620562625819,2.802723537865232
"CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccnn1C
",2.5953,0.74616159019,2.2954429682401045
"COc1ccccc1COC1CCN(c2nccc(C)n2)CC1
",2.97922,0.840653467926,2.168233917635142
"N#Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
",2.40628,0.7996655539890001,2.6552122495405968
"C[C@H](Oc1cccc(F)c1)C(=O)N1CCOC[C@@H]1C1CC1
",2.2304,0.856450271109,3.0556696602135016
"C[C@@H]1CCCC[C@@H]1CNC(=O)CC1([NH3+])CCC1
",1.4836,0.774432518488,3.8377421652985504
"CC(C)[C@H]1CO[C@H](c2ccccc2)C[NH2+]1
",1.3459,0.784747542465,4.14649421210091
"CC(C)CCc1noc(C[S@](=O)Cc2ccccc2Cl)n1
",3.7605,0.754194089579,3.051074983398463
"CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1
",2.86592,0.896514780239,2.5202402471656526
"Cc1ccccc1[C@@H]([NH2+][C@@H]1CC(=O)N(C2CC2)C1)C(C)C
",2.0188200000000003,0.887967369481,3.996871193280084
"CC(C)C[C@H](NC(=O)c1cnc2c(c1)NC(=O)CO2)C(=O)N1CCc2ccccc2C1
",2.1419,0.771749401165,3.0632375437525265
"CCCC[C@@H](CC)C(=O)Nc1nc(C)cc(C)n1
",3.24834,0.8280664906180001,2.637391024383801
"CCc1cc(CNC(=O)c2sc(Cc3ccccc3)nc2C)on1
",3.52272,0.727486901006,2.315322436097041
"COC1CCC(CC(=O)Nc2c(SC)cnn2-c2ccccc2)CC1
",4.128,0.758110890772,2.544414697715105
"Cc1ncsc1CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
",1.63522,0.8969096565119999,4.460085512788759
"CCC[NH2+]Cc1cncn1C[C@@]1(C)CCCO1
",0.9256,0.760326402422,4.639751756370591
"Cc1ccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)cc1
",4.4222199999999985,0.496585949502,1.862635027925199
"COCC[C@]1(C(=O)[O-])CCC[NH+](Cc2ccc(C(F)(F)F)nc2)C1
",0.0519,0.812575786386,4.733382513322137
"Cc1cccc(NC(=S)NNC(=O)c2cnc(-c3cnn(C)c3)s2)c1C
",2.79184,0.471301722338,2.541122007904125
"COc1ccccc1C[NH2+]Cc1cc([N+](=O)[O-])ccc1O
",1.5726,0.6293962925500001,2.9405904261688054
"CCN(CC)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)CC[C@H]2C)c1
",2.9777,0.810371877561,2.8887121744302604
"NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2I)cc1
",3.2958,0.7627520567110001,1.812365585601228
"C[C@H]1CN(C(C)(C)CNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)C[C@@H](C)O1
",0.239,0.6877042421449999,4.634992691650542
"CCOC(=O)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1
",2.7496,0.565568003,2.6814021804747714
"COc1cc(C)c(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1OC
",3.85952,0.803723195675,2.3763751088294782
"CCOc1ccc(NC(=O)[C@H](C)n2c(N)nnc2SC)cc1
",2.1806,0.794362527305,2.6311901103255355
"C[C@@H]([NH2+][C@H](C)c1ccc(F)cn1)c1ccc2c(c1)OCO2
",2.335,0.940627454779,3.866512280813241
"O=C1NCCN1[C@@H]1CCCN(c2cncc(Cl)n2)C1
",1.124,0.893969823143,3.11511760884947
"Cc1ccc(C(=O)NCCNC(=O)c2cccnc2)cc1C
",1.85824,0.8329129090590001,1.7703695110329092
"COC(=O)C1=C(C)N=C2SCCCN2[C@H]1c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
",3.7926,0.600604056628,2.9193451088733102
"Cc1ccc([C@H](O)[C@@]2(C#N)CCc3ccccc32)cc1F
",3.5753,0.8917185924429999,3.4531575350505297
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCn2cnnc2C1
",-1.3259999999999998,0.670273041889,4.0954661041241565
"Cc1csc(NC(=O)c2ccn(COc3ccc(Cl)cc3)n2)n1
",3.5902199999999995,0.745601841382,2.2019341785682407
"COc1ncccc1CNC(=O)N[C@@H](C)c1ccc(F)c(F)c1
",2.9288,0.8819730747390001,2.533758468893192
"CC(C)NC(=O)C[C@@H]1O[C@H](C[NH2+]Cc2ccccn2)[C@@H](O)[C@H]1O
",-1.4511,0.5193349818,4.340170115516013
"CCOC(=O)C1=C(C)C(C(=O)N(C)C[C@@H]2COc3ccccc3O2)=N[C@H]1C
",2.0075,0.7428660696230001,3.589485237603707
"CCOC(=O)CNC(=O)c1ccccc1O
",0.6851,0.7490405426890001,1.6763925312923875
"C[C@H]1CN(C(=O)c2ncccc2OCC(F)(F)F)C[C@@H](C)S1
",2.9887,0.843589114202,3.4626897098755194
"CC[C@@H](COC)NC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",0.9212,0.832926117784,3.1992610983032748
"O=C(c1ccc2nnnn2c1)N1CCCC[C@@H]1CCc1ccccc1
",2.7518,0.731365356014,2.8042054505471437
"O=C1/C(=C/c2cccs2)Oc2c1ccc1c2CN(Cc2ccccc2Cl)CO1
",5.3698,0.527124468658,2.723751259484427
"O=C1c2ccccc2C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1
",4.2641,0.628073611931,2.0113586540927155
"Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(-c2ccccn2)cc1
",3.9734,0.571401011813,2.4849446600472795
"N#Cc1nccnc1N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.08288,0.929839373812,3.525763775809588
"Cc1csc(Cn2ccc([C@@H](O)C(C)C)c2)n1
",2.99072,0.8963473607729999,3.3744118786191626
"C[NH+](C)CCN(Cc1cccs1)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",-0.5302,0.63836895032,4.938730260277981
"CSCCCNc1ncnc(OC(C)C)c1N
",2.011,0.7306810131,2.5836695278307356
"Cc1ccccc1[C@H](C)[NH2+][C@H](CO)C(C)C
",1.63632,0.787116476992,3.9824451679297614
"COc1ccc(CC(=O)N2CCC[C@H]2c2c(C)noc2C)cc1OC
",3.21484,0.820440187356,2.7125494719311654
"CC(C)Oc1ncccc1CNC(=O)Cn1ccc2ccccc21
",3.1399,0.747789221868,2.167513740444868
"O=C(OCC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
",3.7514,0.638653137029,2.312832844429113
"O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(c2ccccc2F)CC1
",1.529,0.672443888221,2.138442253855908
"COC[C@](C)(NC(=O)Nc1ccccc1CC(N)=O)c1ccccc1
",2.3977,0.721944313962,2.7819998016014957
"CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(Br)cc1)C2
",4.3473,0.600942445937,2.7161108382518577
"COCc1cc(C(=O)N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)no1
",3.3422,0.764233253017,3.384798628550193
"Cc1occc1-c1nnc(Sc2ccc3nnc(C(F)F)n3n2)o1
",3.16452,0.545942069066,3.075578623388012
"COc1ccc2c(c1)[C@@H](O)[C@H]([NH+]1CCCOCC1)C2
",-0.0415,0.810800153434,4.633900959489108
"CSCC(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
",1.4678,0.8895794607269999,1.9935181462686435
"CC(C)(C)[C@H](CCC(=O)[O-])CCN1CCOCC1
",0.9011,0.719085386986,3.3422422017778337
"CCN(CC)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)cc1
",4.3129,0.433156178902,2.8407150676290414
"CN(CCCOc1ccc(F)cc1)C(=O)c1ccc([O-])nn1
",1.2304,0.759031106571,2.603019138824473
"Cc1ccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1Cl
",5.16372,0.546278289146,2.2779728479412054
"CSc1ccc(CNc2ccc(N3CCCC3=O)cc2)cc1
",4.1474,0.809517618368,1.951267347571374
"CCC(=O)/N=C(\N=C(/[O-])CC)Nc1nc(C)c2cc(OC)ccc2n1
",1.82012,0.6744156700570001,3.28849337664487
"C[C@H]1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)[C@H](C)C1
",1.1264,0.871839700432,4.4502425850034335
"CCOc1cc(N2CCC[C@@H]2C(=O)NCc2ccco2)ccc1[N+](=O)[O-]
",2.8717,0.598253182689,2.768382872233332
"O=C(N[C@H]1CC(=O)N(C2CCCCCC2)C1)c1cnn2cc(CCO)cnc12
",1.3176,0.7648501689049999,3.124124290795697
"Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=N)O)c2)cc1F
",3.4115900000000003,0.655803649026,3.3521877499868253
"CC(C)(C)n1cc(NCc2ccccc2C(F)(F)F)cn1
",4.269,0.8792775478229999,2.4299950374362176
"C[C@@H]1CC[C@]1(C[NH3+])c1ccc(Br)cc1
",2.3587,0.840546151733,3.857198772700428
"CCN(CC(=O)NCc1cccs1)C(=O)c1oc2ccc(F)cc2c1C
",3.72032,0.695007764613,2.3632577297165582
"COc1ccc2c(c1)=[NH+][C@H](C(=O)N1CCC(CC(=O)NCc3ccc(C)cc3)CC1)C=2
",-0.18838,0.7029041864569999,3.4842181833376604
"Cc1n[nH]c2c1[C@@H](c1ccccc1I)C(C#N)=C(N)O2
",2.5409,0.745714275237,3.5730356245525545
"O=C(Nc1cccc(NC(=O)c2ccncc2)c1)C(=O)N[C@H]1CC=CCC1
",2.4973,0.572477846318,2.727800630390517
"Cc1c(Br)cccc1CSCC(=O)NC1CC1
",3.26932,0.888613807805,2.1866561072088047
"CCc1nc(CC)n([C@@H]2CCC[C@@](CO)([NH2+]C)C2)n1
",0.4423,0.83048297199,4.595844120596445
"COC[C@@H](O)C[NH+]1CCC(NC(=O)NCc2cccc3ccccc23)CC1
",0.6936,0.588018436176,3.6716822871952495
"Cc1cccc([C@H](O)C[NH2+][C@H](c2ccccn2)C2CCCC2)c1
",2.91832,0.854148799376,3.746129707752148
"CCN(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2n1
",3.2252,0.784420946596,2.1897432421219545
"C[C@H](CO)NC(=O)Nc1ccc(N2CCOCC2)c(F)c1
",1.1646,0.78943092911,2.5115631189916847
"CC(C)(C)c1ccc(NC(=O)NCCC(=O)N2CCCC2)cc1
",3.1181,0.884419690517,1.8745902537430648
"Cc1ccc(-c2csc(NC(=O)c3cc(=O)[nH]c4ccc([N+](=O)[O-])cc34)n2)s1
",4.18202,0.369890375045,2.494803844565292
"CC[C@@H](C)NC(=O)c1scnc1C
",1.97982,0.810858679445,2.6901274363128
"NC1=Nc2nc3cc4c(cc3n2[C@H](c2cccs2)N1)OCCCO4
",2.3554,0.710083893943,3.6225688109873833
"O=C1N=C(CSc2nnc(C3CC3)n2C2CC2)N=C2SCC(c3ccccc3Cl)=C12
",4.7737,0.560356013271,3.3708391490172613
"CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)cc1
",4.5267,0.621576099237,2.682179484562917
"CC1CC[NH+](CC(=O)N2CCCCC2)CC1
",0.3137,0.735404889551,3.693844461970405
"CN(Cc1ccccc1F)C(=O)[C@H]1CN(Cc2ccccc2)CCO1
",2.6851,0.8340112368279999,2.5029696917113853
"CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
",2.7783,0.673176526117,3.96679149798727
"CCN(CC(C)(C)O)C(=O)Nc1ccccc1C(=O)N1C[C@H](C)C[C@@H](C)C1
",3.4294,0.8109444398160001,3.1434481206384812
"COCc1cc(C(=O)N2CCC(OCc3ccccc3)CC2)no1
",2.6424,0.811720273062,2.195139397396611
"O=C(CCCOc1ccccc1)N1CCOCC1
",1.7044,0.751486958736,1.6833509847727548
"COc1ccc2c(c1)C=C(C(=O)Nc1cnn(-c3ncccn3)c1)CO2
",2.0854,0.7786898642640001,2.624684145334106
"FC(F)Oc1cccc(C[NH2+]Cc2cc[nH]c2)c1
",1.8797,0.815691314719,3.503017496997832
"CS(=O)(=O)CCN1CCN(c2ccc3nccn3n2)CC1
",-0.1041,0.809313918478,2.4989351588937083
"COc1ccc([C@H](NC(=O)c2ccc3c(c2)nc(C)n3C)C2CC2)cc1
",3.77142,0.7401203811120001,2.59820021054108
"Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[C@H]2c2ccccc2)c1C
",3.73744,0.596697952239,2.6478914308418204
"Cc1cn(CC(=O)N[C@H]2c3ccccc3C[C@@H]2O)c2ccccc12
",2.72422,0.775684606622,2.9106843071804533
"C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccco1)N1CCc2ccccc21
",2.4516,0.881226701646,3.0702713677812232
"COc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccs2)cc1
",1.3678,0.883359356623,2.758677069448007
"CNC(=S)NCCCOC
",0.1168,0.466203493378,2.190433469239617
"CC(=O)N1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)C1
",1.56872,0.798562423192,2.5821777474296765
"O=C(CNc1cccc(Oc2ccccn2)c1)N1CCC[C@H]2CCCC[C@H]21
",4.467,0.8126530093080001,2.961249237603706
"COC(=O)[C@H](C)S[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
",2.70004,0.6426007734260001,3.319085870556832
"O=C(NCc1ccc2c(c1)OCO2)c1cn(CCC2CCCCC2)nn1
",2.9072,0.853699458884,2.3216234954576667
"CCc1nc(C[NH+]2CCC(CNC(=O)C3CC[NH+](C)CC3)CC2)cs1
",-0.4587,0.6629012485069999,4.577301236176641
"CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nnc2ccnn2c1[O-]
",0.3112,0.6209592225899999,3.1453306740046125
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ncn[nH]1
",1.5917,0.8076220362350001,3.0645983662404657
"CCC(=O)Nc1cc2c(cc1Br)n(C)c(=O)n2C
",1.988,0.926649959159,2.2975875413765308
"O=C(CCc1ccco1)Nc1cccc(/C=C/c2ccccn2)c1
",4.4163,0.7005524817919999,2.1624620564277226
"O=C1C[C@H](C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c2ccccc2N1
",4.1081,0.607730895585,2.498353230978504
"CNC(=O)CN(C)C(=O)c1cccnc1SCc1cc(C)on1
",1.48832,0.813165301891,2.4775383306661425
"CCC[C@H](NC(=O)Nc1cnn(CC(N)=O)c1)c1ccccc1
",2.0313,0.7316594053859999,2.624096335017452
"C[C@@H](Cn1ccnc1)NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1
",1.5664,0.8752501421259999,2.9331581532498467
"COc1cc(N[C@@H]2CCCN(C(=O)c3ccccc3OC(F)F)C2)cc(OC)c1
",4.0219,0.7257138409999999,2.671557861108502
"O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)c(Cl)cc1Cl
",4.3564,0.638571558897,2.6093644617358667
"CCC[C@]1(c2ccccc2)NC(=O)N(Cc2nccn2C(F)F)C1=O
",3.0256,0.8072801088220001,3.1190863950080896
"O=C(C1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1)N1CCOCC1
",2.9938,0.7433722962729999,2.169570416026719
"Cc1cnn(C[C@@H]2CN(CC(=O)NC3CCOCC3)CCO2)c1
",0.18752,0.859065095577,3.0097620172571418
"COC(=O)[C@H](C)Oc1ccc(Cl)c(C)c1
",2.58872,0.744482231413,2.255461574338661
"CCCCSc1cc(C(N)=O)c2ccccc2n1
",3.2259,0.652715132926,2.083767462191009
"Cn1cc(C(=O)C(O)(c2ccccc2)c2ccccc2)c2ccccc21
",4.2971,0.539349858137,2.1751353356175063
"CC(C)CO[C@H](C)c1noc(CN2CCN(C)c3ccccc32)n1
",3.2596,0.796922240956,3.1002682278505542
"CN(C)C(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)c2cccc(F)c2)C1
",4.034,0.584990951672,3.010123984912928
"CC(=O)Nc1ccc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)n2)cc1
",5.22742,0.392828323746,2.2021472030890905
"C[C@H]1CCC[C@H](NC(=O)CCn2c(=S)oc3ccccc32)[C@@H]1C
",4.29479,0.814520582908,3.3324751455817827
"COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1ccc2ccccc21)CC3
",3.7161,0.589026293825,2.3247399832596383
"CCn1ccc(C(=O)NCCCn2ncc3ccccc32)n1
",2.0728,0.7114881425949999,2.2437392225713726
"Cc1ccc(NC(=O)C[NH+]2CCC[C@H](O)C2)c(Cl)c1
",0.62652,0.776057115306,4.177975034965095
"Cc1cccnc1CNC(=O)c1cc(C2CC2)nc2ccc(F)cc12
",3.88472,0.76136881686,2.248326859145223
"CCOC(=O)c1ccc2nc(NC(=O)[C@H](C)n3c(=O)cc(C)c4cccc(C)c43)sc2c1
",4.60444,0.429818232327,2.9004859023386316
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)[C@@H](C)Cl
",0.1393,0.704921084897,5.2853669529503255
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",4.01226,0.8371276806129999,3.248925226027188
"C[C@@H](CCc1cccn1C)NC(=O)C(=O)Nc1ccccc1-n1cccn1
",2.2868,0.659026393851,2.9287097520380985
"C/C(=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc(OC(C)C)cc1
",0.9254,0.617295741272,3.7717414693149713
"O=S1(=O)CC[C@H](Cn2c(=S)[nH]c3cnccc32)C1
",1.52859,0.856721049594,3.2799755104859334
"CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
",4.715,0.561783783245,1.9916724820874752
"O[C@H](CSc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1F
",3.0938,0.734912889419,3.2030112232515755
"Cc1c(Br)cccc1NC(=O)c1ccc(Cl)cc1
",4.66322,0.81686881311,1.6111200413765303
"CCc1cccc2sc(NC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)nc12
",4.222,0.642893242797,2.230644115684175
"CC(C)[C@H](C)NC(=O)CO/N=C(\N)C(F)(F)F
",0.9982,0.443014825936,3.2439861107205585
"CCCc1cc(NC(=O)NCc2csc(C(C)C)n2)n(C)n1
",3.2742,0.843093958071,2.601022978876543
"COCCNC(=O)CN1CCN(C(=O)Nc2cccc(F)c2C)CC1
",1.04622,0.760989997057,2.0368314559568628
"O=C(Oc1cccc(F)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",3.4226,0.619550350121,1.880116674963208
"Cc1cccc2c(CCNC(=O)N3CCS[C@H](C)[C@@H]3C)c[nH]c12
",3.5542199999999995,0.881759094571,3.4290719244791656
"CC(=O)N(c1ccc(F)cc1)c1nc(C=O)cs1
",2.7793,0.7961286720180001,2.4190874259919153
"O=c1c2cnc3nc(-c4ccc5c(c4)OCCO5)nn3c2ccn1C[C@H]1CCCO1
",2.0564,0.517360798421,3.186289290347263
"CC(C)c1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1
",3.4972,0.831123030447,2.9367339846180496
"CCOC(=O)C1(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)CCCCC1
",3.7373,0.764269368764,3.3107216741613
"COc1ccc2c(c1)N(C(=O)CCCc1c[nH]c3ccccc13)CCO2
",3.9248,0.733176374491,2.217047910516291
"CC(C)[NH2+]CC1(CN2CC[C@H]3CC[C@@H](C2)[NH+]3C)CCCC1
",0.27,0.7653301442489999,6.183984576498111
"COC[C@@H](C)NC(=O)Nc1ccc(F)cc1F
",2.1212,0.855186513207,2.338775672826804
"Cc1cc(C)n2nc(CC(=O)NC3CC[NH+](C)CC3)nc2n1
",-0.92306,0.8061458517710001,3.64532186835301
"Cc1ccc(C[NH+]2CCC(n3nnc4c(=O)nc(C5CC5)[nH]c43)CC2)o1
",0.7134199999999999,0.7313975638160001,4.071692874079046
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)N2CC[C@H]([N+]3=CCCC3)C2)C1
",-0.287,0.714273567172,5.2726797622708865
"CS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CC=CC2)C1
",-2.1604,0.623782578985,4.979831929014441
"CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cc1
",3.8559,0.809301365816,3.1586514355048507
"COc1ccc(C[NH+]2CCCN(C(=O)c3ccccn3)CC2)cc1
",1.0212,0.925233297977,3.517735874909377
"COc1ccc(Cl)cc1C(=O)Nc1ccc(OCC(=O)[O-])cc1
",1.7296,0.875519170927,2.098714051819988
"CCC[C@@H](CNC(=O)N1C[C@@H](C)[C@H](C(=O)OC)C1)C(=O)[O-]
",-0.3969,0.698048913507,3.895718993040118
"COc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2F)cc1OC
",1.31562,0.833656277115,2.439228733306379
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(Cc4cccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1
",2.894,0.305498408743,3.6031742616319375
"Cc1ccc(CCNC(=O)[C@@H]2CC(=O)N(CCC(C)C)C2)cc1
",2.54832,0.838643722633,2.4441500554316544
"CC(C)c1ccc([C@@H]([NH3+])[C@H]2CCc3cccnc32)cc1
",3.218,0.897080441973,3.5367800428170435
"[NH3+][C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-]
",0.4744,0.582059391068,4.455272014443876
"Clc1ccc(Cc2noc(-c3cnc([C@H]4CCCO4)s3)n2)cc1
",4.2888,0.675269060229,3.0964365090515638
"O=c1ccc([N-]S(=O)(=O)CC2CCC2)cn1Cc1ccccc1Cl
",3.6851,0.7619686540620001,3.1611310818315785
"Clc1ccc(CNCCc2ccccn2)cn1
",2.4623,0.651235196686,2.0004056587636327
"Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)n2C)cc1
",3.0087200000000003,0.618098815722,2.4578946392506613
"COc1ccc(-c2csc(NC(=O)[C@H](CC(=O)[O-])[NH+]3CCCCC3)n2)cc1
",0.3346,0.7279450393889999,3.9858600017883496
"CC(C)(CNc1ccc(C#N)c(N)c1)NS(C)(=O)=O
",0.88018,0.705405694321,2.683245251216825
"CN(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
",2.3426,0.845803697392,2.3593671625038373
"COc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C)c1
",3.283,0.671750429694,2.0456113993077434
"CCOC(=O)Nc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)s1
",4.39462,0.477184329599,2.3445302770289693
"N#CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccc1
",3.18036,0.844115987798,2.2543241516720585
"C[C@@H](C[C@@H](O)c1cccs1)NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.1126,0.72279637426,3.8060654729495913
"COC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1cccc(Br)c1
",2.1495,0.725804200273,3.328891855153508
"CC(C)C[C@H](C[NH3+])c1nc2ccc(F)cc2s1
",2.807,0.888234633785,3.4616838917124517
"O=C(NCc1ccc([N+]2=CCCC2)cc1)c1cccc(N2CCOC2=O)c1
",3.0818,0.819547696345,2.8476759131525298
"Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2O)o1
",4.2834400000000015,0.549655742369,2.6621832825892184
"C[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2C)C[C@@H](C)O1
",2.1915,0.7895632809630001,3.418922068676037
"C/C=C/CN(NC(=O)OC)C(=O)OC
",0.9019,0.541380040357,3.0962132260247786
"CC(=O)Nc1cccc(O[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
",4.0583,0.289794698746,2.8406972552581347
"COc1cncc(N2CCN(Cc3cnc(C(C)C)s3)CC2)n1
",2.3873,0.837724295272,2.6338376750717347
"c1ccc(Cn2cc[nH+]c2CN2CC[C@@H](Nc3ccccc3)C2)cc1
",3.0369,0.7438917827949999,3.2911899994036933
"CCc1nc(NC(=O)Cc2ccc(-n3cccn3)cc2)sc1C(=O)OC
",2.859,0.66944467224,2.3431989281331003
"COC[C@H](NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc(C)o1
",2.36042,0.67575183005,2.9503215598432546
"Cc1ccc([C@@H]2C(=O)NC(=O)C[C@]2(C)CCC(C)C)cc1
",3.56762,0.8396467919089999,3.3197418759549415
"CCn1cc([C@@H]2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)N(C)S(=O)(=O)N2)c(C)n1
",0.8361200000000001,0.730631401789,3.7095869788335474
"CCOC(=O)[C@H](C)CNC(=O)C(=O)Nc1ccccc1C
",1.24892,0.6390733689720001,2.3886074200964664
"O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCCc2ccccc21
",2.1899,0.628119505217,3.577432656348876
"CCC1(CC)CCN(S(=O)(=O)CCCCl)C1
",2.4572,0.693193914382,2.9004386363501204
"O=C(Nc1cccnc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
",4.1619,0.308659829366,2.2731797340956557
"CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Cn2cccn2)C1
",2.5759,0.708673469727,3.0364753672860134
"Nn1c(N/N=C/c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1
",4.0852,0.147710248432,2.5794425108625543
"Cc1cc(C)c([C@H](C)[NH2+]Cc2ccc(F)c(CO)c2)c(C)c1
",3.06786,0.864469292632,3.5635618127214985
"O=C(c1cscn1)N1C[C@H]2CCCC[C@@H]2C1
",2.4053,0.750073288923,3.1697739769732656
"CCOc1ccccc1S(=O)(=O)NCc1sc2nc(-c3cccs3)cn2c1C
",4.30992,0.451850194232,2.717682929278048
"COc1ccc([C@H]2CCCN2C(=O)C[NH+]2C[C@@H](C)C[C@@H](C)C2)cc1OC
",1.9281,0.876581809085,4.273776787353573
"CCc1nn(C)cc1CNc1ccnn1Cc1ccccc1F
",2.9785,0.7533556106470001,2.5923055072395678
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc(C)cc2C)c(Cl)c1
",3.31144,0.884297514632,2.5164033897988998
"CCN(CC)C(=O)CCCNC(=O)Nc1nc2ccccc2s1
",3.0664,0.7552424979410001,2.091676577707561
"CCSc1nnc(SCC(=O)N(CC)CC)s1
",2.6106,0.720569159691,2.4137948960795086
"C[C@@H](O)CC(C)(C)CNC(=O)CC1(O)CCCCC1
",1.985,0.695320728673,3.243101335710844
"CC(C)C(=O)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)CC1
",2.9960000000000004,0.714027915392,2.5415443619343416
"CCS(=O)(=O)C[C@H](C)NC(=O)NC[C@@H](O)c1c(F)cccc1F
",1.1206,0.695560902181,3.2647941710598243
"CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S
",2.7527,0.573490755984,3.3652456651191667
"CSCc1ccc(NC(=O)NC[C@H](O)C2CCOCC2)cc1
",2.4586,0.751213131234,2.7500615929412806
"C[C@]12CCC(=O)N1[C@H](C(=O)N1CCC[C@@H]1C(=O)[O-])CS2
",-0.8187,0.696183774372,4.034227671495889
"CC[C@H](C)Oc1ccc(NC(=O)/C=C/C(=O)[O-])cc1
",1.1085,0.788977323151,2.915454085449793
"COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc6c(c5)OCO6)no4)ccc3c2=O)cc1
",3.1333,0.431978117412,2.4471461273880504
"C[C@@H](Cn1ncc2ccccc2c1=O)[NH2+][C@@H](C)c1nc2ccccc2n1C
",1.9963,0.593354816289,3.708771974866445
"COc1ccc(C(=O)Oc2ccc(C(F)(F)F)cc2)nn1
",2.7232,0.640676678647,2.1552698803791195
"CC(C)[C@@H]1OCC[C@H]1C[NH2+]Cc1ccc([S@](C)=O)cc1
",1.5485,0.873314378839,4.677547761405979
"C[C@H]([NH3+])[C@@H]([NH+](C)C1CCC(C)(C)CC1)C(C)(C)C
",1.515,0.774610816671,5.337879761810563
"CCCc1c(C(=O)N2CC[C@@H](C)[C@H](O)C2)nnn1-c1cccc(Cl)c1
",2.7161,0.903002645161,3.208959566887384
"C[NH+](CCO)Cc1nccc2ccccc12
",0.2418,0.788409082132,3.817589338909832
"C=C(Br)CN(C[C@H]1CCCO1)C[C@H]1CCCO1
",2.555,0.7510971675749999,3.482314221813464
"NC(=O)[C@H](Nc1cccc(N2CCCS2(=O)=O)c1)c1ccccc1
",1.865,0.8706191805169999,2.755057141877701
"C[C@@H]1CC[C@](C#N)(c2c([O-])n(-c3ccccc3)n(-c3ccccc3)c2=O)C1
",3.28318,0.7087994886489999,3.6576940527885227
"Cc1ccc(-c2nnc([S@@](=O)[C@H](C)C(=O)N3CCCCC3)n2C)cc1
",2.2991200000000003,0.840338221276,3.3804441822719986
"CCOC[C@@H]1CCCN(S(=O)(=O)c2c(C)nn(C)c2Cl)C1
",1.81912,0.828642653056,2.9603879868980867
"C=CC[NH+]1CCC(NC(=O)N2CCN(CCOC(C)C)CC2)CC1
",-0.0281,0.6595501849459999,3.5950658356642258
"C[C@H]1CCC[C@@H](OC(=O)c2cccc(C(F)(F)F)c2F)C1
",4.58,0.5642510303930001,3.0248552362788286
"CCc1cccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)c1
",3.7659,0.783838515307,1.8977728728763539
"Nn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1F
",2.8695,0.549506512583,2.258804068346897
"COc1ccc(OC)c(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)c1
",2.7671,0.400845719732,2.2739594806206633
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
",3.2857800000000004,0.903149595569,2.7543292521509457
"CC[C@H](O/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(C)on1
",2.65902,0.470833436152,3.058917734840492
"CCCc1cc(C(=O)N(Cc2ccccn2)Cc2ccco2)[nH]n1
",3.1928,0.7133231028210001,2.5735053314625453
"CCc1nc(C2CCC(C[NH3+])CC2)n(C)n1
",0.8932,0.839757162409,3.3304900138098708
"Cc1cccc(-n2ncc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c2-n2cccc2)c1
",2.64482,0.705713640704,3.490785022283716
"COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](Cc3cn(C)c4ccccc34)CC2)c1
",3.0492,0.62347416253,3.227196814628889
"C=CCNC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
",3.0252,0.8192133905619999,2.1028159748969117
"C#Cc1cc(F)c(NC(=O)N(C)C[C@H](O)CN2CCOCC2)c(F)c1
",1.1029,0.7887312622310001,3.1557502937180733
"Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Oc1cccnc1[N+](=O)[O-]
",3.82762,0.615490942045,2.708769239222697
"CCn1cc(Cn2ccc([C@@H](C)[NH2+]C)c2)cn1
",1.007,0.833743097086,4.039149460452221
"C[C@H](CCc1cccn1C)NC(=O)COc1ccc(Br)cc1
",3.3039,0.8040095548180001,2.5830820112326656
"CCCc1nc(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)n[nH]1
",2.0431,0.8771848577200001,3.1733340844197238
"Cc1ccn2c(NC(=O)c3ccccc3F)c(-c3ccc(F)cc3)nc2c1
",4.84022,0.541384802583,2.1440156721277326
"CC(C)CC(C)(C)C(=O)N1CC[S@](=O)C(C)(C)C1
",2.4282,0.791680963539,3.956816824670472
"CCc1cnc(CN(C)C(=O)[C@H](C)n2c(=O)oc3ccccc32)s1
",2.833,0.708018992738,3.1251519483881376
"O=C1CCSC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N1
",0.9525,0.907989365573,2.6636164374638
"C[C@H]1CN(C(=O)C2CCN(C(=O)c3ccoc3)CC2)C[C@H](C)O1
",1.7676,0.839076703835,3.0670738179702903
"CN(Cc1c(F)cccc1Cl)C(=O)COc1ccccc1F
",3.6556,0.8170904197390001,1.9358877960266057
"Brc1ccc(-c2nnc3sc(C[NH+]4CCC5(CC4)OCCO5)cn23)cc1
",2.1421,0.6864357607189999,4.305133759184218
"CC[C@H](CSC)NC(=O)Nc1ccc(=O)n(C)c1
",1.6484,0.861209908945,2.992915043222105
"CCC1CCC(NC(=O)Cc2cccc(OC)c2)CC1
",3.3227,0.878839538292,1.8410145808165392
"CCN(CC)C(=O)Nc1cc(S(N)(=O)=O)ccc1OC
",1.2163,0.863463469847,1.9983877837804047
"CC[NH2+][C@@H]1CC[C@@H](SC[C@@H](C)CO)[C@@H]1C
",1.0984,0.728864539946,5.290037177340468
"COc1ccc(OC)c(/C=N\NC(=O)C(=O)N2CCCCCC2)c1
",1.5565,0.519739650447,2.1588287315918286
"CO[C@]1(C)C[C@@H](N(C)C(=O)NCCC(=O)N(C)C)C1(C)C
",1.3097,0.841753739235,3.7687448449158047
"CC(C)(C)c1cc(C[NH+]2CCC3(CC2)[C@@H]([O-])C[C@H]3O)n[nH]1
",-0.6342,0.7080232890289999,5.895588057302891
"Cc1cc([C@H]2OCCC[C@H]2C[NH2+]C2CC2)ccc1Br
",2.95102,0.89645000957,4.147027091085075
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C12CC3CC(CC(C3)C1)C2
",2.8710000000000004,0.7644203158990001,3.5070888509064897
"C=CC[NH+](CC(=O)[O-])C1CCSCC1
",-1.2972,0.612570760661,5.450221526433983
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NNC(=O)Cc1ccsc1
",2.58526,0.653760133885,2.6028406146409044
"Cc1ccc(N(CCC#N)C(=O)[C@@H](C)[NH+]2CCC[C@H](C(=O)N(C)C)C2)cc1
",1.0133,0.8229097143430001,4.345075139019774
"O=C(Nc1cccnc1N1CCOCC1)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",2.8104,0.8145698656360001,4.428305309981223
"Cc1cn(-c2ccccc2)nc1NC(=O)N[C@H]1CCCC[C@H]1CO
",2.85332,0.8013607674709999,3.106179959354366
"CCCc1nc2c(o1)NC(N)=C(C#N)[C@@H]2c1ccccc1OCC
",3.27708,0.8610378660770001,3.386254426945576
"Cc1nc(CNC(=O)c2ccc(C(C)(C)C)cc2)n[nH]1
",2.34062,0.901596623242,2.168445865321507
"Cc1ccc(C)c([C@H](C)NC(=O)[C@@](C)(N)C(F)(F)F)c1
",2.76034,0.8932842468469999,3.2173352702521467
"COCCCNC(=O)c1c(C)c2cc(Br)ccc2oc1=O
",2.63022,0.660002764368,2.2488221350210282
"CC[NH+]1CCN(C2(CNC(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)CCCCC2)CC1
",2.45522,0.7087340967649999,3.876978686624449
"CCOc1cccc(CNc2nc3ccccc3cc2CO)c1
",3.7379,0.707256674421,2.0364040668888737
"O=C(CCCn1ccnn1)N1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1
",0.1165,0.8609785555580001,4.702861643859625
"COc1cccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)c1
",4.10102,0.662239470496,2.035968550596353
"[NH3+][C@H](Cc1ccc2ccccc2n1)c1ccc(Br)o1
",3.116,0.796111181945,3.315680406052268
"O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC[C@@H]1c1ccc(F)cc1
",2.272,0.867294443507,4.260015860628637
"COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O
",3.2149,0.7345216933580001,2.1964412724733133
"CN(Cc1nccs1)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
",4.212,0.8013702243170001,3.1501896080622633
"C[C@H](NC(=O)C(=O)Nc1ccccc1)c1ccc(S(C)(=O)=O)cc1
",1.906,0.832273437678,2.2590009098744126
"COc1ccc(C=O)cc1Oc1ccc([N+](=O)[O-])c(OC(F)F)c1
",3.8096,0.419658533886,2.2774188179760326
"CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCCCCC1
",3.7353,0.823384583817,2.545510081952271
"O=C([O-])CCC(=O)NCCCO
",-1.9849,0.484645574756,2.6942973306386073
"COc1ccccc1N1CCN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)CC1
",2.4268400000000003,0.702599782213,2.2322970169828604
"CC[C@@H](O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
",4.1663,0.7877196314049999,2.3318198589354657
"O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
",2.345,0.6294639882949999,2.4991119448261028
"O=C(N[C@@H](CO)c1ccco1)c1cccc(Cl)c1
",2.3964,0.892585914581,2.494046098721228
"COc1ccccc1NC(=O)C1CCN(C(=O)c2ccnc3[nH]ccc23)CC1
",3.0624,0.721843864386,2.1819870318421497
"OCCOCCN1CC[NH+](CC2CCCCC2)CC1
",-0.2239,0.649563419037,3.6337841083596825
"CCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CCc5ccccc5C4)cc3)cc2c1
",5.1016,0.433212288367,2.2856301548345623
"CC[C@@H]([NH2+][C@H](C)C1CCC1)c1cnn(C)c1
",1.6232,0.81391670677,4.405111821044088
"BrC#Cc1ccccc1
",2.3905,0.5389779213270001,2.3034398415450834
"Cc1ccc(CNC(=O)N(C)C2CCCCCC2)s1
",3.92072,0.808283006049,2.240341251216826
"COc1ccc(/C=C(\NC(=O)/C=C/c2ccccc2)C(=O)Nc2nccs2)cc1
",3.9609,0.563221311782,2.299516569872875
"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Nc2ccc3c(c2)CC(=O)N3)cc1
",3.4214,0.731466814581,2.905597380613964
"CCC(=O)N1CCC([NH2+]C[C@H](C)c2ccc(C)cc2)CC1
",2.06292,0.8888734614749999,3.530651776097291
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1
",2.7571,0.540390205612,2.8964606117047484
"CN[C@@]1(C#N)CC[C@H](Oc2cc(C)c([N+](=O)[O-])cc2C)C1
",2.62472,0.6774600838889999,3.6311394468051423
"Cc1ccc(O[C@H](C)C(=O)NC2CCCC2)c(Br)c1
",3.58362,0.895626783774,2.3422666733698545
"O=C([O-])CNC(=O)c1ccc(Cl)cc1Cl
",0.4731,0.8609896835330001,2.3435473495731465
"Cc1c([C@H](C)[NH2+]CCC(=O)NC2CC2)oc2ccccc12
",2.03432,0.857924323109,3.560768334115544
"C[C@H]1CC=C(C(=O)CSc2nc(-c3ccccc3F)n[nH]2)S1
",3.6813,0.821728670279,3.539953900633588
"Cc1cc(=O)c(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c[nH]1
",2.53422,0.8801223897660001,3.4030690014610134
"Cc1cc(Cl)ccc1OCc1ccc(C(=O)N(C)C)cc1
",3.92922,0.827491556273,1.689451843243841
"CCn1ccc2oc(C)c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2c1=O
",1.6993200000000002,0.711930136646,3.387903784015844
"CCOC(=O)CN(C)C(=O)Cc1ccc(-n2cnnn2)cc1
",0.2263,0.726826873513,2.228518642546557
"CC(=O)c1ccc(NC(=O)NNc2ccccc2Cl)cc1C
",3.99962,0.568587439541,2.0251024240215614
"O=C(NNC(=O)Nc1cccc(F)c1)Nc1ccc(OC(F)F)cc1
",3.2853,0.624380035624,2.058267280132686
"COC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1
",3.6894,0.467932074054,2.1956967105954046
"COCCS(=O)(=O)Oc1ccc(-n2cncn2)cc1
",0.6223,0.7360874405169999,2.3849848409604157
"C[C@H]1CCN(C(=O)CCC2CCCCC2)C[C@@H]1O
",2.5762,0.837556624928,2.9355308284544317
"CC(C)(C)Oc1cc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ncccn2)ccn1
",3.7844,0.70177620698,2.6638176138289182
"CCCC(=O)Nc1ccc(CNC(=O)c2cc3c(nc4sccn43)s2)cc1
",4.2791,0.488168420817,2.409792825743347
"COC(=O)CCN(C)C(=O)c1ccc(-n2nc(C)cc2C)nc1
",1.51924,0.7890617934049999,2.290324388358449
"O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc(Cl)cc1
",4.9655,0.484271937048,2.0252877783530234
"CCC/[NH+]=C(\[S-])Nc1ccc(Cl)cc1Cl
",1.7988,0.497334976613,3.657691467772022
"NC(=O)CSc1nnc(Sc2ncnc3sc4c(c23)CCCC4)s1
",3.1502,0.516401234864,2.757987529264744
"Brc1cccc(C2=CSC3=NCCN23)c1
",3.1659,0.774336430054,2.80473976216056
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)NCc1cc(C#N)ccc1F
",3.44628,0.7918964892020001,2.189485961838022
"C[C@@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1cccs1
",0.4054,0.816929993486,4.588606377525428
"C[C@H](NCCc1cccc2cccnc12)c1ccc(-n2cnnn2)cc1
",3.1038,0.574610864044,2.7213387541892136
"CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCc3ccccc3C2)cc1
",2.6808,0.711251921409,2.116560222364708
"CCOc1cccc(CNC(=O)Nc2ccc(Br)nc2C)c1
",3.87292,0.766495184174,2.117907972571372
"COc1ccccc1NC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccn1
",4.50412,0.649534497874,2.4048266658934736
"CCn1cc[nH+]c1-c1nc(Cl)ncc1F
",1.5716,0.7380695445700001,4.04110015177095
"COC(=O)/C(C#N)=C\c1cnc(-c2ccsc2)s1
",2.95158,0.486396869196,2.8751566024625035
"Cc1c(CN2CC[S@](=O)C(C)(C)C2)c(=O)n(-c2ccccc2)n1C
",1.82732,0.856761630171,3.4565736371471383
"CCc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)sc1C
",4.04582,0.804471507074,2.1429559383572325
"CCCNC(=O)c1nnn(-c2ccc(C)cc2)c1COC
",1.86192,0.886325047552,2.139137492661634
"Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c1
",3.02472,0.909684462075,2.258693065544829
"CC(=O)N1C[C@H](C)Sc2ccc(S(=O)(=O)Nc3ccccc3C)cc21
",3.64292,0.864714643432,2.800148955925433
"C#CCOc1c(Br)cc(/C=N/NC(=O)c2ccccc2C)cc1OCC
",3.93212,0.409366789772,2.3729860753435355
"CNC(=O)NC(=O)[C@H](Sc1nncs1)c1ccccc1
",1.8271,0.8475883103499999,2.855350040399866
"CC[C@@H](C)NC(=O)N[C@H](C)c1ccc(C)c(F)c1
",3.29282,0.833285814408,2.62736024021914
"C[C@H](O)Cn1c(COc2ccc3ccccc3c2)nc2ccc(Cl)cc21
",4.8027,0.52718042726,2.5696796373060966
"CC(=O)NCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
",0.2126,0.449356097504,1.9370986811609128
"Cc1cc(CC(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)no1
",1.21572,0.925694973005,2.143569455573729
"Cc1nc(-c2ccccc2)ccc1C(=O)N(C)C1CCS(=O)(=O)CC1
",2.70622,0.842133753612,2.290190357055764
"C#CCN1CCN(CC#Cc2ccccc2Cl)CC1
",1.9423,0.7638851582009999,2.495367544923118
"C[C@@H]1CCC[NH+](Cc2ccc(CNC(=O)Nc3ccn(-c4ccccc4)n3)cc2)C1
",3.0088,0.585177893005,3.822160105706674
"O=S(=O)(c1ccc(NC[C@@H](c2ccccc2Cl)N2CCOCC2)cc1)C(F)F
",3.8217,0.700852945298,2.7955049680649804
"OCCN1CNC([S-])=[NH+]C1
",-3.2176,0.384634076926,5.187970465576613
"Cc1ccc(NC(=O)N(C)CCC#N)c(OCC(F)(F)F)c1
",3.3135,0.890228899216,2.371297281567461
"COc1cc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CS3)ccc1OC(F)F
",3.613,0.770836049259,2.444685059455562
"COc1cc(F)cc(CNC(=O)Nc2ccc(OC)cc2C)c1
",3.47302,0.867869251317,1.8453056383584503
"C[C@H](NCc1cccc(N(C)C)[nH+]1)c1c(F)cccc1N1CCOCC1
",2.3932,0.8603495503849999,3.7494071965576548
"COc1cccc(C[NH+](C)Cc2nc3cc(Cl)ccc3n2C)c1
",2.4502,0.778592727257,3.4419588202245532
"C[C@H](CNCc1cccc(F)c1)c1ccsc1
",3.7805,0.8246165169399999,2.553681740672003
"Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)nn12
",1.4884,0.7140662719840001,2.889705373870901
"C[NH+]1CCC[C@H](C[NH2+]CC2C(C)(C)C2(C)C)C1
",0.1567,0.716399612669,5.839437549913934
"CC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(-n3ccnc3C)cc2)cc1
",4.26602,0.638667559009,2.5111804497614294
"Cc1nccc(C2CC[NH+](CC(N)=O)CC2)n1
",-0.96738,0.7432346233759999,4.0939675433790175
"COc1cc(F)ccc1N1CCN(CN2C(=O)[C@@H]3CCC[C@H]32)CC1
",1.9247,0.793692051877,3.103603370725605
"C#CCN1C(=O)c2ccccc2N[C@H]1C1=Cc2ccccc2OC1
",2.9896,0.857384716778,3.3036921386456424
"O=C([C@H]1COc2ccc(F)cc2C1)N1CCN(c2cc[nH+]cc2)CC1
",1.5397,0.8395064935109999,3.5503115252203425
"Nc1c(-c2nc(-c3ccc(Br)cc3)no2)nnn1-c1cccc(F)c1
",3.4681,0.5527525448699999,2.37024931309972
"O=[N+]([O-])c1cccc(-c2nc(CN3CCOCC34CCCC4)cs2)c1
",3.8633,0.592723989009,3.2104643176334093
"CCOCCN(C)C(=O)N[C@H](C)C(C)(C)c1ccccc1
",3.0306,0.7762268926629999,2.8544867723231864
"CC[C@H]([NH2+][C@@H](C)c1cnc2cc(C)nn2c1C)[C@@H]1CCCO1
",1.92814,0.923382912433,4.516756794310834
"Cc1c(S(=O)(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cnn1C
",0.69772,0.828892177394,4.03308148883486
"COC(=O)N1C(=O)O[C@H]2CSC[C@@H]21
",0.6890000000000001,0.589594935176,3.9093191796206663
"CCNC(=O)c1ccnc(C[C@H]2COc3c(cccc3OC)C2)c1
",2.6337,0.914422521517,2.8851331993240934
"COc1ccc(F)cc1NC(=O)N1CCC2(CCCCC2)C1
",4.0224,0.8641661919560001,2.6323714830511715
"CC[NH2+]CCc1ncc(-c2ccc(SC)cc2)o1
",2.1893,0.6434485435930001,3.2468929407848144
"CCC[NH2+][C@@H](Cc1[nH+]ccn1CC)c1c(F)cccc1F
",1.8575,0.81453334031,4.809574070751788
"CC[C@H](C)C(=O)Nc1cccc(F)c1C#N
",2.68198,0.847413999719,2.473612905838353
"Cc1ccc2c(c1)CCN2CC(=O)N1CCC[C@@H](C)C1
",2.61602,0.823535797899,2.5311459918168713
"CCN1C[C@H](C(=O)Nc2ccc(I)cc2C)CC1=O
",2.40652,0.8291765413050001,2.5908975765740543
"CC(C)N(C[C@@H]1CCCCO1)S(=O)(=O)c1cccc2nsnc12
",2.6595,0.8212687565610001,3.0989853291002936
"COc1ccccc1N1C[C@@H](C(=O)N2CCNC(=O)CC2)CC1=O
",0.3966,0.88821139554,2.650938137352816
"C[C@H]1CC[NH2+][C@@H](C(C)(C)C)CN1Cc1nccs1
",1.7154,0.892565504849,4.523934394065294
"Cc1ccc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c([N+](=O)[O-])n1
",2.61792,0.662237630311,3.2816250356916727
"COC(=O)CN(CC#N)S(=O)(=O)c1cc(C)c(C)s1
",1.0522200000000002,0.607246131845,2.8116212512168257
"O=C(Nc1n[n-]c(C(F)(F)F)n1)c1ccc(N2CCNC2=O)cc1
",1.2345,0.886342719336,3.2778190267225105
"CCCCNC(=O)NC(=O)CN1CCOc2ccc(F)cc21
",1.6504,0.818284889918,2.2130422157475507
"Nc1ccc(S[C@@H](C(=O)[O-])C2CC2)cc1F
",1.0285,0.638949330771,3.5340093280208205
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)[C@@H]1Cc2ccccc2O1
",3.056,0.8007832654729999,2.5345157372151768
"C[C@@H](CBr)Cn1ccnc1C#N
",1.78578,0.745030416368,3.6948614155439787
"CCCNC(=O)Nc1cc2c(cc1OCC)C[C@@H](C)O2
",2.9402,0.8623424551250001,2.6182221630140923
"O=C(Nc1ccc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)nc1)c1cccc(F)c1
",4.2441,0.545491683845,2.1355870578861254
"O=C(c1cccc(Br)c1)N1CCN(c2cccc[nH+]2)CC1
",2.2256,0.8377860289550001,2.9526322711257382
"Cn1ncnc1CSc1nc2cc(C(F)(F)F)ccc2[nH]1
",3.0025,0.747361835473,2.598635015477802
"CN(C)C(=O)CN(C)c1ccc([N+](=O)[O-])c2cnccc12
",1.6674,0.6364413731390001,2.4828630536305507
"CC(=O)NC[C@@H]1CCC[NH+](CC(=O)NC2(C#N)CCCCCC2)C1
",0.15018,0.6414406628329999,4.363992550343942
"CC[C@H](CC[NH3+])Sc1ccncc1
",1.5843,0.734633332782,3.896265897851261
"CC[C@@H](C(=O)Nc1sc(C)c(C)c1C(N)=O)n1c(=O)cc(C)c2cccc(OC)c21
",3.68556,0.608928128553,3.0606044540849013
"C[C@H]([NH3+])c1cccnc1Cl
",1.0379,0.61677962939,3.6386442324666666
"CCCCOc1ccccc1NCc1cnc(Cl)s1
",4.5875,0.72548952338,2.161569502965076
"C=CCNC(=O)N(C)[C@@H](C)c1ccccc1F
",2.7141,0.797107894499,2.7037181477431917
"Cc1ccccc1C(=O)NCCC(=O)OC1CCCC1
",2.60072,0.8380243942990001,1.853522273124231
"CCCCn1c([S@@](=O)CC(=O)N2[C@@H](C)CCC[C@H]2C)n[nH]c1=O
",1.2686,0.8528598128229999,3.9663085521751893
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc(OC)c1
",2.9044,0.806615476347,3.479906861558113
"COc1cc(NC(=O)C[S@](=O)Cc2c(C)nn(C)c2Cl)cc(OC)c1
",2.28652,0.791660768015,3.0432658455575403
"CCC[C@H](C)[NH2+]C[C@H]1C[NH+]2CCN1CC2
",-1.6789,0.5943392392369999,6.7743465397449505
"COc1ccccc1C(=O)Nc1ccc(OC(F)F)c(F)c1
",3.688,0.8907590393289999,1.7929205829118509
"C[C@@H](NC(=O)[C@H]1COc2ccccc2C1)c1cccc(C#N)c1
",2.98678,0.938393140763,2.8479013704178424
"CC1(C)NC(=O)N(CC[NH+]2CCC[C@@H]2C[C@H](O)c2ccccc2)C1=O
",0.4878,0.6698196178170001,4.459388147246129
"CC(C)[C@H]1CN(C)CCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",1.1958,0.787891974524,3.4195646628631007
"C[C@H]1CO[C@H](CO)CN1Cc1cnc(C(C)(C)C)s1
",2.0222,0.926728603524,3.6364405033138727
"Cc1noc(C)c1C[S@@](=O)[C@H](C)C(=O)NC1CCCC1
",1.98744,0.906747553767,3.367247602625655
"CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1C(C)C
",4.7172,0.62113499997,2.4968614753186897
"N#C[C@@H]1CN(c2ccccc2C(=O)[O-])CCO1
",-0.22112,0.7262637905329999,3.455450421990685
"Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2n1
",4.28422,0.735795362129,1.8620685904250396
"Cn1c([C@@H]2CCCN2C(=O)c2ccc3ncsc3c2)nc2ccccc21
",4.1603,0.517085096981,2.8199600907473923
"COc1ccc(Cl)cc1N1C[C@@H](C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)CC1=O
",2.2208,0.685242109923,4.0884942395236585
"CC[C@H](O)[C@@H](C)c1ccc(-c2ccccc2)cc1
",4.228,0.8137012188930001,2.4433760773232134
"CC(=O)Nc1cccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1
",1.7165,0.6181739792800001,2.096600548575294
"CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc(=O)c2c1
",5.0710000000000015,0.388165611009,2.5849145304135965
"Fc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SCc2ncc(-c3ccccc3)o2)cc1
",3.9225,0.418151134789,3.2713897585902685
"CN(CC#N)C(=O)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1
",3.4019800000000004,0.6864750299860001,2.4608021600472783
"Cc1csc(CNc2cccc(Cl)c2C#N)n1
",3.5887,0.897791025274,2.3412319664559416
"O=C([O-])c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1O
",1.4145,0.523029410052,2.691323726532964
"COC(=O)[C@@H]1CN(Cc2c[nH]nc2-c2cccnc2)CCO1
",0.8455,0.8565733412450001,3.312714649259962
"CC(C)CN(NC(=O)OC(C)(C)C)C(=O)[O-]
",0.7274,0.722240127206,3.00897501380987
"COc1ccc([C@H](CNC(=O)c2cc(Br)ccc2F)[NH+]2CCCC2)cc1
",2.7466,0.748265203121,3.6551205021709614
"COC(=O)c1cc2ccccc2cc1NC(=O)[C@H]1CCO[C@H]1C
",2.9899,0.875845037888,3.0056203268460298
"CCN(CC)S(=O)(=O)N1CCc2nc([C@H]3CCCN3C(C)=O)nc(NC)c2C1
",1.1464,0.764876179965,3.4248984277698344
"Fc1ccccc1C1(C[NH2+][C@@H]2CCOC3(CCOCC3)C2)CCCC1
",2.9291,0.899907778292,4.423575257433238
"CC[NH+](C)CCNC(=O)C(=O)Nc1cncc(C)c1
",-1.02068,0.626925504497,3.8034026061598527
"CCCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
",4.066,0.751372950877,1.8069661216781832
"Cc1ccc(NC(=O)[C@@H](C)S(C)(=O)=O)nc1
",0.76162,0.8628790924969999,2.6435042935204365
"C[NH2+][C@@H]1CCC[C@@H]([NH+]2CCC3(CCCC3)CC2)C1
",0.7299,0.735361504312,6.040001917814841
"C[C@H]1CN(C[C@H](O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C[C@@H](C)O1
",2.5336,0.7203549397650001,3.2122517862515085
"CCN(C)S(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",1.6541,0.8307080093350001,2.039847864463999
"O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1Cl
",2.9321,0.624249879265,1.951958865987724
"Cc1ocnc1CNC(=O)N1CCN(C/C=C/c2ccccc2)CC1
",2.52362,0.907092500285,2.566639223531753
"CCN(C(=O)C(=O)c1c(C)nn(C)c1C)[C@@H]1CCCC[C@H]1C
",2.64684,0.632311454039,3.3869186277373187
"C[C@H]1CCc2c(sc3nc(S[C@@H](C)C(=O)Nc4ncccn4)n(-c4ccccc4F)c(=O)c23)C1
",4.6204,0.306809404731,3.3233642095844207
"Cn1cc(Br)cc1C(=O)N1CCC(Nc2ccccc2)CC1
",3.5043,0.88703400786,2.1221980824614803
"CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",0.0207,0.641279147319,3.755659965254436
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)c3cccs3)cc2)C1
",3.1717,0.6979732946930001,3.1170792477928497
"CCc1cnc(NC(=O)C#Cc2ccccc2)s1
",2.6957,0.8356962300740001,2.5011976745126248
"Cc1[nH]c(=S)[nH]c(=O)c1CCC(=O)NCc1ccccc1OC(F)(F)F
",2.88851,0.660157087109,2.513119196939284
"CN1N=C(C(=O)NCC2(C)Cc3ccccc3C2)CCC1=O
",1.5159,0.928256026945,2.772355367112315
"Cc1ccc(C)c(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC(C)C)c2)c1
",1.02084,0.640498282636,3.166540390476838
"O=C([C@@H]1CSCN1C(=O)c1cccc(F)c1)N1CCSCC1
",1.9162,0.829614663982,2.9339824720621603
"Cc1cc(F)ccc1NC(=O)[C@H]1C=C(c2ccncc2)N=N1
",3.34312,0.926097348468,3.2204637907434783
"COC(=O)c1cc(F)c(C)c(NC(=O)c2ccccc2-c2cncnc2)c1
",3.63002,0.6957299170569999,2.2050478241862006
"COCCNC(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
",-0.9044,0.560598532832,5.645687231773106
"O=C(Nc1ccc(Br)cc1)Nc1cccc(Br)c1
",4.8556,0.745597673908,1.5929484576661217
"Cc1[nH]c2[nH]n(-c3ccc(F)cc3)c(=O)c2c(=O)c1Cl
",2.10802,0.724039990033,2.6852598513354953
"CCS[C@H]1CC[C@@H](NC(=O)CNC(=O)NC)C1
",0.7058,0.692519508738,3.337127108015408
"C[C@H]1CCCN(C(=O)Nc2cccc(SC(F)F)c2)[C@@H]1CO
",3.626,0.8077051762199999,3.2258090289171357
"C[C@H](NC(=O)CCCO)c1ccc(S(C)(=O)=O)cc1
",1.0398,0.828971026019,2.323013552905413
"COc1ccc2c(c1OC)C(=O)N(c1ccccc1Cl)C2
",3.5176,0.850649125782,2.120466306220957
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCC(N(C)S(C)(=O)=O)CC1
",2.33012,0.7757144552349999,2.3655421780542376
"CCCNC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",1.9375,0.7837836948829999,2.6037552074772585
"CCNC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
",2.6583,0.650666203824,2.061812890604159
"CC(C)Oc1cncc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)c1
",3.8852,0.733277141509,2.3544398161233016
"CS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCCCC2)c1
",3.8338,0.86227814065,1.954361407589218
"[NH3+][C@@H](Cc1cccc(F)c1)c1ccc(Cl)s1
",3.0663,0.863965452581,3.262070007806152
"CCC[NH+](CC[C@H](C)c1ccccc1)C1CCC([NH3+])CC1
",2.0282,0.7738220594640001,4.813303050044008
"C[NH+](CCCNC(=O)N1CCC(C(=O)N2CCCC2)CC1)CC(F)(F)F
",0.4975,0.6739571692890001,3.6163017911522495
"CCc1csc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)n1
",2.8687,0.6827949407520001,2.2501125002465603
"Cc1nn(C)cc1[C@H](C)NC(=O)CCSc1ccc2c(c1)OCCO2
",2.85932,0.795731280842,2.907037730714636
"CC(C)(C)[C@H]([NH3+])c1nc([O-])c(-c2ccccc2)c(=O)[nH]1
",0.8396,0.861529548005,3.809131686823617
"Cc1ccn(-c2ccccc2NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)n1
",1.36782,0.8021862425759999,3.8804767132398665
"CCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1C
",2.6582,0.859009645459,2.5255311800068228
"CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1nn(-c2ccccc2)c2c1CCC2
",3.3224,0.621806998297,2.9553772846530246
"CCOc1ccc2nc(NC(=O)c3nc(SCC)ncc3Br)sc2c1
",4.6118,0.426821234112,2.4793840639122884
"Cc1ccc([C@H](C)N(C)C(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)cc1
",0.21622,0.855297363318,4.259383135656224
"O=C(c1ccc(Cl)cc1)N1CCC([NH2+]C[C@]2(O)CCOC2)CC1
",0.6594,0.8618318134110001,3.649771515221864
"Cn1nc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n(C2CC2)c1=O
",2.5899,0.842677237806,2.3678870603524658
"COc1cc(/C=C/C(=O)Nc2nnc(C(F)(F)F)s2)cc(OC)c1
",3.2260000000000004,0.817151803983,2.4355901466473604
"CC(C)OCCS(=O)(=O)N(C)[C@@H](C)C#N
",0.58508,0.686720337623,3.42047222211194
"Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(N(C)C)cc3)n2)cc1
",3.48442,0.72388507641,2.508502331558354
"CC1CCC(C)([NH2+]Cc2cccc3cccnc23)CC1
",3.267,0.8951749225,3.231790331200456
"Cc1ccc(NC(=O)N(C)Cc2nccn2C(F)F)c(F)c1
",3.38962,0.922092980362,2.4720302802636813
"C[C@H](c1ccccn1)N(C)C(=O)c1cc2ccccc2cc1OC(F)F
",4.6694,0.6375794089810001,2.7548609060099953
"CCC(=O)N1CCN(C(=O)N[C@H](C)CSC)CC1
",1.0017,0.842982733309,2.770008920773124
"CC[C@H]1CCCCN1C(=O)CN(C)c1c(C)noc1C
",2.51874,0.848270628575,3.0232230621149916
"CC(C)c1cccc(-n2cc([O-])c(C(=O)NCc3nncn3C3CC3)n2)c1
",1.9257,0.723406744205,3.0006368930121106
"OCC[C@@H]1CN(Cc2cccc(O)c2)CC[NH+]1C1CCCCC1
",1.1764,0.773171087512,4.211916389726892
"CCCNC(=O)c1cnc(SC)n1-c1ccccc1
",2.734,0.849176937321,2.077066892242467
"C[C@@](O)(CNS(=O)(=O)Cc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
",4.3341,0.577827618578,2.604245766507047
"CCc1ccc([C@@H](NC(=O)NC[C@H](C)N2CCOCC2)C(C)(C)C)o1
",2.9491,0.8191865260860001,3.4159856825108905
"C[C@H]1CC(C(=O)NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)C[C@@H](C)O1
",2.3006,0.832835319775,3.2891499174419208
"CC(C)c1ccc(NC(=O)[C@H](C)[S@](=O)C/C=C/c2ccccc2)cc1
",4.5991,0.7539997715919999,3.060338907546724
"COc1cc(C[NH+]2CCC[C@H](Cn3ccnn3)C2)cc(OC)c1
",0.7904,0.869834959545,4.2913912462136885
"Cc1cc(NC(=O)CC2(CC(=O)[O-])CCCC2)ccn1
",1.4190200000000002,0.889748221771,2.8627259602266037
"CCN(CCc1ccccc1)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1
",3.1586,0.828990779524,2.713376014156065
"CC(=O)c1cccc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
",3.6525,0.4814672031710001,1.9606194841052265
"CCSCc1ccnc([N-]S(=O)(=O)c2ccc(C)cc2F)c1
",4.17632,0.761091099389,3.3237195740846133
"CCN(C(=O)c1sc(NC(=O)c2ccco2)cc1C)[C@@H](C)C(C)C
",4.40842,0.805024422915,3.0675825021283107
"COc1ccc(C(=O)NC[C@@H](O)c2c(F)cccc2F)nn1
",1.2268,0.8779335209899999,2.8000609804390297
"C[C@H]1CC[C@@H](NC(=O)C2CCC(C(C)(C)C)CC2)[C@H](C)[NH2+]1
",2.4579,0.807018321801,4.225445713687892
"CC(=O)c1c[nH]c(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)c1
",-0.3583,0.5911756342369999,4.044867426390796
"COc1cc(C)c(N)cc1S(=O)(=O)NC[C@@H](C)C(C)C
",2.15622,0.7914919893699999,2.7504753751865363
"COC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2cc(C)oc2C)c1C
",1.70278,0.5889159310540001,2.4055799193746346
"CC(C)Nc1ncc(C(=O)N2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)cn1
",1.6802,0.870319135668,3.1617091947006988
"CCC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2Cl)C1
",3.0455,0.824596147079,2.7592692266088523
"CCOc1ccc([C@@H]([NH2+]C)c2cccc(F)c2)c(Br)c1
",3.2695,0.874230005586,3.322083976200906
"CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1
",3.3524,0.747073838104,3.779560208044368
"CC[C@@H](NC(=O)c1ccn(-c2cccc(Cl)c2)n1)c1c(C)nn(C)c1C
",3.75714,0.72053833438,2.9284364065368664
"C[C@H](NC(=O)N1CCSC[C@@H]1c1ccccc1)c1cnn(C)c1
",2.9808,0.931759957982,3.202018852935325
"CCc1ccccc1NC(=O)CN[C@H](C(=O)NC(N)=O)c1ccccc1
",1.7133,0.610775232358,2.5012524760837564
"COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cnn(C)c1
",0.4735,0.817642729402,3.538697163014092
"COc1ccc([C@@H](C)[NH+](C)CCC(=O)Nc2ccc3c(c2)OCO3)cc1
",2.0284,0.799866328071,3.5371073598239415
"O=C(NNc1ncccc1Cl)Nc1cc(-n2cnnn2)ccc1F
",1.9984,0.625198663305,2.516711733755905
"CC[C@H](C)CN(CC)C(=O)c1ccc(C(N)=S)cc1
",2.829,0.808366394155,2.5375556343533776
"Cc1c(-c2ccncc2)n[nH]c1NC(=O)c1cc(CC(C)C)n[nH]1
",2.95402,0.6652680882500001,2.904181446523955
"N#Cc1ccc(C(=O)NCCOc2cccc(C(F)(F)F)c2)cc1
",3.38588,0.83612270678,1.919668395264415
"COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1
",1.9359,0.5732450701,2.6244045369058386
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)[C@@H]1CCCN1C(=O)C1CC1
",-0.6257,0.723320360496,3.764512110449024
"CC(=O)Nc1ccc(C(=O)NNc2cc(C)ccn2)cc1
",2.10532,0.7538176316259999,1.955546879884583
"COCC[C@@H](C)C(=O)N1CCCC[C@@H]1C1OCCO1
",1.413,0.766280230902,3.319637347495332
"CCOc1ccc(CN(C)C(=O)Cc2cccc(F)c2)cc1
",3.4255,0.8010879022840001,1.7437067318765838
"COc1ccc(COc2cncc(C(=O)[O-])n2)cc1
",0.4277,0.790092995458,2.472510481986056
"Fc1cc(F)c(I)cn1
",1.9644,0.502133120392,2.8953837764563257
"O=C(NCCCn1cccn1)C(=O)Nc1cccc(F)c1
",1.1672,0.64883568589,2.0624651588937084
"Cc1ccccc1NCC(=O)Nc1ncc(Cc2ccccc2)s1
",4.09292,0.6854737268000001,1.95470884794606
"CCN1C(=O)c2cc(NC(=O)c3cccc(OC)c3OC)ccc2Oc2ccccc21
",4.7285,0.61962355671,2.1888349973086907
"O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12
",2.8147,0.322972460183,5.079584780628126
"COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[NH+]3C3CCCC3)CC2)cc1
",0.0598,0.752648883591,3.970254241242957
"O=C(CCC1CCCCC1)N1CCN(Cc2nnc(-c3ccco3)o2)CC1
",3.3343,0.759983589965,2.3659130772226358
"O=S1(=O)C=C[C@H](N[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1
",0.5614,0.815812295458,5.041061530838126
"C[NH+](Cc1ccc(-n2cccn2)cc1)Cc1cccc2c1OCO2
",1.8159,0.7842487486249999,3.600738691810786
"O=C(Cc1ccc(-c2cccnc2)cc1)N1CCc2nocc2C1
",2.864,0.739034675051,2.5371448299921866
"Cc1cc(C[NH+]2CCC([C@H](C)O)CC2)cc(C)c1OC(F)F
",2.08054,0.876160739869,4.286464889644577
"CC(C)NC(=O)C(=O)N1CCN(CC(=O)N(C)CC(F)(F)F)CC1
",-0.3241,0.728952332478,2.4635998369570498
"COc1ccccc1-n1[nH]c(-c2ccccc2)cc1=O
",2.8412,0.786418616842,2.046905715815841
"Cc1ccc(C(=O)NC2(/C(N)=N/O)CCCC2)c(F)c1
",1.92312,0.343725600638,2.4657001310557742
"CC(C)OC(=O)C1CCN(C(=O)N2CCCC2)CC1
",1.8658,0.722950902967,2.090094516819148
"CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c12
",3.97482,0.705135047321,3.690449367987534
"CC(C)(C)OC(=O)[C@H]1[C@@H](c2cccc(O)c2)[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@]1(C)O
",3.1154,0.5635342266510001,3.777968003238951
"COCc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1
",3.4296,0.715147761101,2.8867776381742054
"C[NH+](C)CCC1CC[NH+](CCC#N)CC1
",-1.27042,0.616419287695,5.579681470452268
"O=C(C#Cc1ccccc1)NNC(=O)c1ccc(Br)s1
",2.3233,0.614150307822,2.5280145808165404
"NC(=O)C[NH+]1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1
",1.1353,0.9001835251739999,4.094974097690568
"Cc1c(C(=O)Nc2ccc(CC[NH+](C)C)cc2)cnn1-c1ccncc1
",1.51502,0.715130386287,2.867062545596717
"CC(C)[C@H](C)NC(=O)c1cccc(SCC#N)c1
",3.07658,0.8196357404000001,2.712245027523519
"Cc1cc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](CC(C)C)c3ccccc3)C2=O)c(C)o1
",3.56704,0.665076138391,3.1892295411492815
"CC1=C(C(=O)Nc2ccc(C)c(C)c2)C2(CCCCC2)OC1=O
",3.81814,0.8185009576719999,2.845379141970115
"Cc1ccc2nc(C)cc(C(=O)N(C)[C@H](C)c3cncs3)c2c1
",4.1413400000000005,0.698906818052,2.990004382354732
"O=C(CN1C(=O)/C(=C2\SC(=S)N=C2[O-])c2ccccc21)Nc1cccc(Cl)c1
",2.8269,0.595781800864,2.8311041366782415
"C[C@@H]1C[NH+](Cc2ccc(F)c3cccnc23)C[C@@H](C)S1
",2.2826,0.916030981323,4.463935508404088
"CCC[NH2+][C@@H](C)c1cc(F)c(C)cc1N(C)CC1CC1
",3.01472,0.804392695306,3.972770148362078
"COC(=O)c1ccc(C)c(NC(=O)N[C@@H](C)Cc2cccs2)c1
",3.59582,0.801671469771,2.463337795816269
"CSc1cccc(NC(=O)N2C[C@@H]3CCCN3c3ccccc32)c1
",4.4294,0.786995522774,2.727735655129159
"Cc1csc(=O)n1CCC(=O)N1CCN(C(C)C)CC1
",1.1609200000000002,0.848189718851,2.327792438748082
"CCC1(CNC(=O)Nc2ccccc2SCCC#N)CCC1
",4.39418,0.554027396153,2.5611412231917203
"C=C(Cl)CN(C(=O)Cc1c(C)noc1C)[C@H]1CCc2ccccc21
",4.10254,0.789039508678,3.1825700884570227
"CC(C)[NH+]1CCC[C@@H](CNC(=O)NCC(C2CC2)C2CC2)C1
",1.4251,0.661150926659,4.404035006218521
"CCOC(=O)c1cc(N)c(N2CCOCC2)c(Cl)c1
",1.9355,0.682573122519,2.184034139460657
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)/C=C(/C)c3ccccc3F)C2)c1
",3.4659,0.57140446122,3.028703994355148
"C[C@@H](CNC(=O)N(Cc1ccccc1)C1CC1)C[NH+]1CCCC1
",1.6754,0.795271491427,3.8402652215155713
"CCCn1c([C@@H](O)c2cccc(OC)c2OC)nc2ccccc21
",3.5452,0.734712440489,2.5922100830541734
"O=C(Nc1ccc(-n2cccn2)c(Cl)c1)[C@H]1CC(=O)N(Cc2ccccn2)C1
",2.9079,0.7138345444699999,2.781503777975184
"C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCC[C@H](C(N)=O)C1
",0.8126,0.7682978558589999,4.197676815651222
"CCN[C@@H](Cc1nccn1CC)C(C)(C)[NH+]1CCCC1
",0.8809,0.788875467475,4.481407602574533
"CCC(=O)CCCc1nc2ccccc2n1C
",2.8751,0.7851225651270001,2.0581935049174795
"C[S@](=O)Cc1cccc(C(=O)Nc2cccc(I)c2)c1
",3.422,0.785053069192,2.5653867234536527
"Cc1nc(CNC(=O)c2cc(F)ccc2Br)c(C)s1
",3.59154,0.902406692299,2.336044209796708
"COCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)CC1CC1)CC2
",0.4913,0.8308146221170001,4.625368116726103
"CC(C)=C[C@H]1[C@H](C(=O)NNC(=O)OC(C)(C)C)C1(C)C
",2.7807,0.6006895100899999,3.3668818765869886
"CSCCCNC(=O)Nc1cc2c(cc1Cl)OCCO2
",2.9858,0.811670610609,2.251837252881316
"CCS(=O)(=O)NCCS(=O)(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
",1.0599,0.726155065474,4.481019406090894
"Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(CS(N)(=O)=O)CC2)cc1C
",0.21384,0.723196132626,3.9359152831934012
"C[C@@H](CO)CS(=O)(=O)CC(=O)N1CCc2ccccc21
",0.6189,0.880299505054,2.93465550966744
"CC1(C)CN(C(=O)C(=O)Nc2ccnn2C2CCCCC2)CC[S@@]1=O
",1.6963,0.814005341031,3.6487492521509464
"COc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c([N+](=O)[O-])c1
",2.60964,0.243413577331,2.722992301968961
"Cn1ncc2c1CCC[C@H]2[NH2+]CCCO
",-0.2567,0.695900571772,4.3763911092223795
"CCCN(C)C(=O)c1cnc(-c2ccc(OC)cc2)s1
",3.3007,0.8334662370579999,2.1255122239628665
"C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CCCO2)C1
",2.4382,0.733025176822,3.5206269793680844
"CC[C@@H](C(=O)OCC(=O)Nc1ccccc1C#N)c1ccccc1
",3.23378,0.815069172411,2.3986612142758936
"CC(C)c1ccc([C@@H]2C[C@H]2C(=O)N2CCN([C@@H]3CCC[NH+](C)C3)CC2)cc1
",1.7348,0.881027999207,4.218401312497084
"COc1cc(F)c(NCc2ncc(-c3ccccc3Cl)o2)cc1OC
",4.7634,0.654325955607,2.2005595785385057
"C[C@H](Cl)[C@@H](C)c1ccoc1
",3.0104,0.597113891156,3.6894526424412
"CCN[C@]1(C#N)CCC[C@H]([NH+](C)C2CC2)C1
",0.47798,0.740985333274,5.197269302501733
"CCOc1ccc(C[NH+]2CCN(C[C@@H]3CCCO3)CC2)cc1
",0.9648,0.860222813884,3.7275435878694303
"CN(c1cnc2cc([N+](=O)[O-])ccc2n1)[C@@H]1CCC[NH2+]C1
",0.7,0.6747224751600001,3.966115152889989
"COc1ccc(F)c(Nc2nc(Cl)ncc2Cl)c1
",3.6747,0.851481253923,2.1795545029149928
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",3.3194,0.903722904233,3.9919695143555143
"COc1ccc(/C=N/n2cncn2)cc1COc1ccc([N+](=O)[O-])c(C)c1
",2.9645200000000003,0.357640916801,2.6254158719279332
"COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)cc1C
",2.96204,0.812989468345,2.035939104848275
"Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)n1
",2.95602,0.8800595409649999,2.071942239727095
"N#Cc1ccc(NC(=O)COc2cccc(F)c2)cc1
",2.71488,0.924313918858,1.6958583055128962
"CC(C)Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc21
",3.5927,0.423983871371,2.299761006201125
"CC(C)(CO)N1COc2ccc3c(oc(=O)c4ccccc43)c2C1
",2.869,0.5752864409130001,2.7853468311393392
"C[C@@H]1CCC[C@@](C#N)([C@H](O)c2ccc(F)c(Br)c2)C1
",4.34168,0.841621597193,3.896216032108797
"O=C(Nc1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1
",0.83,0.7569139602089999,2.7526009423636744
"C[C@H](C(=O)NNC(=O)C(C)(C)C)n1nnc(-c2ccccc2)n1
",1.0946,0.83639228489,2.862783503233852
"O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(NC(=O)NCc2ccco2)cc1
",3.5380000000000003,0.412664023573,2.196831395910088
"O=C(CN[C@H](C1CCCC1)C(F)(F)F)N1CCCC1
",2.3195,0.856862495262,2.9938901857065763
"CCOc1ccc2c(c1)C=C(C(=O)Nc1ccnn1C1CCCCC1)CO2
",4.2015,0.826009351525,2.5780211906598325
"CCO[C@@H](C)c1noc(CN(C)Cc2c(F)cccc2Cl)n1
",3.5916,0.758131361666,2.988118988005233
"Cc1nc(-c2ccsc2)ccc1C(=O)N1CCOC[C@H]1CC(C)C
",4.00562,0.811781012293,3.039491757262317
"FC(F)(F)c1ccc(OCCN[C@H]2CC[NH+]3CCC[C@@H]3C2)nc1
",1.2785,0.808313725022,4.626992767959403
"CC[C@@H]1C(=O)NCCN1C(=O)c1cccc(COC)c1
",1.1836,0.909324369858,2.6114820531239817
"Cc1ccccc1S(=O)(=O)N(CC(=O)N1CC[NH2+]CC1)C(C)C
",-0.20028,0.8331373632279999,3.2608628498969114
"CC1(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)SCCS1
",4.7604,0.677190986023,2.74622261321052
"COc1cc(NC(=O)c2cc(C3CC3)nc3ccccc23)c(OC)cc1Cl
",5.0351,0.643864665509,2.080124544833973
"C[C@@H](c1ccco1)N(C)C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",4.8148,0.745326036752,3.235829308322419
"CC[C@](O)(c1ccccc1)C1(C[NH3+])CCOCC1
",1.3229,0.856013583135,3.793323021798152
"C[C@@H]1[C@@H]([NH3+])CCN(c2cccc(F)c2F)[C@@H]1C
",1.81,0.803970105622,4.1215215531107114
"COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1
",1.308,0.675279967924,2.3265387148744594
"C[C@H]1CCN(C(=O)N[C@@H](c2cccc(F)c2)c2ccccn2)C[C@@H]1O
",2.7224,0.896166544702,3.297018158080365
"O=c1c2c3c(sc2nc2n1CC=C(c1ccccc1)S2)CCCC3
",4.4836,0.579284634649,2.885590117099444
"Cc1cc(OCC(=O)NCc2ccccc2)nc(N2CCC[C@@H](C)C2)n1
",2.71652,0.859762130909,2.603473483459944
"Cc1cccnc1C(=O)N1CC[C@]2(C1)NC(=O)NC2=O
",-0.18588,0.7171985876770001,3.5439532559114744
"O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1
",4.1197,0.8335540559029999,2.3730615598432525
"O=C(c1cccc(C2=NO[C@@H]([C@@H]3N=NC4=C3CCCC4)N2)c1)N1CCCC1
",3.1926,0.880176374314,3.976111737603708
"Cc1nc(CNC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)c(C)s1
",2.03746,0.7828361168979999,2.4111623536189946
"COc1ccc([N-]S(=O)(=O)c2c(F)cccc2F)cc1OCc1cn2ccccc2n1
",4.5942,0.397819337219,3.1662601721338666
"COc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1
",3.51422,0.699741753773,1.8645277369859519
"c1ccc(-c2nc(C[NH+]3CCC[C@H]4CCC[C@@H]43)co2)cc1
",2.689,0.934557916553,4.370939872160997
"CC(=O)Nc1cccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2CSc2ncccn2)c1
",4.2137,0.289088890746,2.430697725560064
"C/[NH+]=C(/NCCCSC)N1CCC[C@@H](C)C1
",0.1274,0.429379552681,3.8454761616523054
"CC(=O)N1CCc2nc([C@H]3CCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)ncc2C1
",2.0315,0.8420868783959999,3.3738055992781915
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)NCCCCn1cnnc1
",2.6685,0.78467873165,3.541354984600795
"Cc1cc(=O)c(C(=O)NCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)nn1-c1ccccc1F
",1.75082,0.682425896083,4.077025989822558
"CCOC(=O)Cc1csc(NC(=O)c2cccc(-n3cccc3)c2)n1
",3.2917,0.676945236186,2.2074070054074117
"CCn1c(Cc2ccccc2)nnc1SCc1ccccc1C
",4.48952,0.598991323222,1.937542528427336
"CC(C)c1ccc(O[C@H](C)C(=O)Nc2cccc(C(=O)[O-])c2)cc1
",2.5795,0.8826179799089999,2.620805105678608
"C[NH+]1CCC[C@H](C[NH2+][C@@H]2CCO[C@]3(CCSC3)C2)C1
",-0.4708,0.763219291374,6.6761129545135285
"Cc1cc(N2CCC([NH+](C)CCNS(C)(=O)=O)CC2)nc(C)[nH+]1
",-1.45476,0.700636883091,4.886042843893193
"CCC(=O)N1CCCC[C@H]1C(=O)N1CCc2sccc2C1
",2.4239,0.8417300640600001,2.7990989990438346
"Cc1cnc(CNC(=O)NCCCC(C)(C)CO)s1
",2.04942,0.674325838902,2.6771069316901968
"C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](O)C[C@H]1O)[C@H](C)[C@H]2O
",-0.2255,0.461315196714,4.95859104574826
"Cc1n[nH]c2ncc(C(=O)N(C)CCc3cccs3)cc12
",2.64252,0.802668336963,2.609201312739861
"Cc1ncc(C(=O)N2CCCCC2)c([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)n1
",3.15992,0.806365365716,3.2581359587559406
"CCOc1ccc([C@@H]([NH3+])c2n[nH]c(-c3cccc(C)c3)n2)cc1OC
",2.51872,0.721159326791,3.1911530069876584
"O=[N+]([O-])c1ccc2c(c1)CN(Cc1cnc(N3CCOCC3)nc1)CC2
",1.7797,0.614761715151,2.408363497560828
"CCSC[C@H](C)N(C)C(=O)Cc1cn2ccsc2n1
",2.5383,0.820663112634,3.479958110234878
"C[C@@H](NC(=O)N1CCC[C@H]([NH+]2CCCC2)C1)C(=O)N1CCCC[C@H]1C
",0.6286,0.797952428401,4.491574604450896
"CCCn1c2ccc([C@H](C)O)cc2c2cc([C@@H](C)O)ccc21
",4.3111,0.722200823531,2.9597268094972087
"CCn1nnc2cc(C(=O)N(c3ccccc3)c3nc(C)cs3)ccc21
",4.19462,0.523670710272,2.4153716433098147
"COc1ccc(C(=O)NN/C(C)=C\C(=O)c2ccccc2)cc1
",2.7163,0.486617291275,1.9082661635063776
"CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1
",4.22778,0.57108033833,2.2542725886499344
"CC[C@@H](C)[C@H](NC(=O)[C@@H](C)Cl)C(=O)Nc1nnc(-c2ccccc2)s1
",3.3018,0.709030758942,3.1130633980822497
"COCC[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C
",1.85642,0.834132732829,2.529908390970837
"CC(=O)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1F
",3.63902,0.45186575552,3.215677275143864
"O=C(OC1CCCCCCC1)c1ccncc1
",3.3513,0.7215067472319999,1.895246889532864
"COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)n2)c(F)c1
",2.2116,0.830074172828,3.295988711218809
"C[C@H](N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc2c(c1)NC(=O)CO2
",2.4736,0.887102119226,3.1131696883062703
"COC(=O)c1cc(F)c(C)c(NCc2nnc(Cc3ccccc3)o2)c1
",3.50662,0.666581907977,2.2804215892557607
"Cc1oc(-c2ccccc2NS(=O)(=O)N(C)C)nc1CNC(=O)[C@@H]1CC(=O)OC12CCCCC2
",2.75052,0.56764428654,3.826378489322464
"Cc1ccc(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1
",2.69092,0.8701969111560001,2.5738934186886344
"Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccccc3Cl)CC2)cc1
",3.27112,0.871507069526,2.130785950843165
"COC(=O)CCN(C(=O)[C@@H]1CCO[C@@H]1C)c1cccc(F)c1
",2.1468,0.784865585707,3.27782970987552
"COc1ccc(C(=O)/C=C(\Nc2cccc(C(F)(F)F)c2)C(=O)[O-])cc1
",2.6426,0.627628699239,2.4684897278168574
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)N1CCc2n[nH]cc2C1
",0.0896,0.851853526735,3.736569531394938
"Cc1cc(C)n2nc(CC(=O)N[C@@H](c3ccc(Cl)cc3)C(C)C)nc2n1
",3.45054,0.729326399851,2.857340252690712
"COCc1ccc(C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)o1
",2.3594,0.9005105268279999,3.657793942951995
"N#Cc1c(F)cccc1Sc1ccc(Cl)cn1
",3.89698,0.7983773585930001,2.3729223510713258
"CN(C)C(=O)CCNC(=O)NCC1CCC(C(=O)[O-])CC1
",-0.6798,0.707584029158,2.686911636626501
"Cc1c(C(=O)N2CCOC[C@H]2C)nnn1-c1cccc2c1CCN(Cc1ccccc1)C2
",2.99492,0.6290445332,3.00673230711182
"C[NH2+]Cc1cn(C[C@H]2C[C@H]3CC[NH+]2C[C@@H]3C(=O)N2CCC(C(N)=O)CC2)nn1
",-3.0115,0.4984371379,5.984781595662838
"COC(=O)[C@@H](C)Sc1ccccc1C(=O)Nc1nc(-c2ccccc2Cl)cs1
",5.3694,0.404891655154,2.6272303818916605
"Cc1ccc(NCC(=O)N/N=C2/CCC[C@@H](C)C2)c(C)c1
",3.39764,0.817391618178,2.7484285687961183
"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC[NH+]1CCc2ccccc2C1
",1.4766,0.64668938826,3.878198517295085
"C[NH2+][C@@H](C)c1ccc(F)cc1OCc1cccc(O)c1
",2.3645,0.881071855404,3.2174935915855216
"O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cn2cncn2)cc1
",0.5522,0.69674602013,2.670965383175538
"COC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C)cc(C(F)(F)F)nc3nn12
",3.40866,0.454559438706,2.9825629216270797
"CCc1nc(N(C)C)c2c3c(sc2n1)CCC3
",2.8084,0.8115876760870001,2.550966581840555
"C[C@H]1CCC[C@@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C1
",3.17428,0.756323493622,3.5332046630832337
"Fc1ccccc1N[C@@H]1CCO[C@@]2(CCOC2)C1
",2.5757,0.8739299878290001,3.7331464751443035
"COC1CC[NH+](CCC(=O)Nc2ccc(F)cc2N)CC1
",0.4302,0.7049553417319999,3.545770608698141
"C[C@H](C1CC1)n1nccc1NC(=O)c1cccnc1Sc1ccccc1
",4.6526,0.660748601116,2.8815651757676357
"O=C(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(Cl)cc1Cl
",0.3059,0.861666711001,4.664629672440856
"C=CCN(Cc1ccccc1F)C(=O)[C@H]1CC(=O)N(CC)C1
",2.2087,0.758218008562,2.7588584583709324
"CCOc1ccc(NC(=O)C2CCN(c3nc4cccnc4n(Cc4ccc(C)cc4)c3=O)CC2)cc1
",4.4020199999999985,0.389752155636,2.3208124730165327
"COc1ccc(CCNC(=O)c2ccc3nsnc3c2)cc1
",2.6724,0.783231672774,1.9659507610329092
"OC[C@H](O)CSCc1noc(-c2ccc(Cl)cc2)n1
",1.9764,0.85353415248,2.8060263734182342
"Cc1c(CSC(C)C)cccc1NC(=O)N(C)Cc1ncnn1C
",3.4290199999999995,0.851490740572,2.6680272095844235
"COc1cc(C)ccc1OC(=O)c1ccncc1Cl
",3.27122,0.627444709992,1.910985373132645
"C=CC[NH+](Cc1cccc(C#N)c1)Cc1cccc(C(=O)NC)c1
",1.68898,0.769031922364,3.7075544269455767
"N#CCSCCC[NH+]1CCN(Cc2ccc(C#N)cc2)C(=O)C1
",0.43226,0.7522166522329999,4.166168018718366
"CCOC(=O)c1sc(NC(=O)N2CCSC(C)(C)C2)cc1C
",3.5925199999999995,0.831675679848,2.8560879725713715
"Cc1cc(F)c([C@@H](O)c2ccc(Br)s2)cc1F
",4.17892,0.8459161238930001,2.94283520459938
"c1ccc(Oc2ccc3c(c2)c2c4n3CC[NH2+][C@@H]4CCC2)cc1
",3.388,0.7576594629719999,3.565244850582156
"CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nn2cnnc2)cc1
",0.6002,0.8184755382850001,2.927516387269348
"O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc2cn[nH]c12
",2.1134,0.499085004758,2.826509625394948
"CCc1cnc(CN(C)C(=O)C[C@@H]2CCC[C@@H](C)C2)s1
",3.8803,0.798654135525,3.3310347854428377
"Cc1nc(N[C@@H](C)c2ccc3c(c2)OCCCO3)c2c([nH+]1)CC[NH2+]CC2
",1.20052,0.8772887907790001,4.524977297225125
"Cc1ccc(SCC(=O)NNC(=O)Cc2ccc(C)c(O)c2)cc1
",2.4912400000000003,0.5745513343299999,2.0633398074343354
"Cc1ccc(C(=O)NCCc2nnc3ccccn23)cc1F
",2.14932,0.805437552706,2.0830134670768667
"CCOc1ccccc1NC(=O)COC(=O)c1ccccc1F
",3.0199,0.822886778389,1.6698481753406984
"COCCN1C(N)=[NH+]C[C@@]1(C)CCc1ccccc1
",-0.2648,0.76768521779,3.7089981682900297
"CCN(Cc1ccc(N(C)C)cc1)C(=O)NCc1sccc1C
",3.85422,0.844702682245,2.2620121287430663
"CC[C@H]1C[C@@](O)(c2cccc(OC(C)C)c2)CCO1
",3.2504,0.892287308989,3.175879243963643
"CN(C)S(=O)(=O)c1ccc(I)c(C(=O)Nc2cnn(C)c2)c1
",1.5273,0.747385423576,2.31449988912939
"OCC[C@H]1CN(Cc2ccc(-n3cccn3)cc2)CC[NH+]1C1CCCCC1
",1.6565,0.820819080564,4.117884237603708
"C#CCOc1ccc(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1
",1.1293,0.7995978122380001,4.219953992848463
"N[C@H]1CCCn2c1nc1cc([N+](=O)[O-])ccc1c2=O
",1.0983,0.6183090869,2.9825520144438755
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2ncccn2)C1
",1.0567,0.825292166362,3.6490880020509753
"CC(C)(C)n1cc(C[NH2+]C[C@@H]2CC[NH+](C3CC3)C2)cn1
",-0.2313,0.792871541452,5.648675719508772
"C[C@@H]([NH2+]Cc1nnc(-c2ccccc2)s1)C1(C)CC1
",2.4571,0.909328351605,3.703734065725927
"O=S(=O)(c1ccc(Cl)cc1F)N1CCC[C@H]1c1ccccc1
",4.0049,0.817070356833,2.414853475252519
"COc1cc(N2CCC[NH2+]CC2)ccc1Cl
",1.1221,0.851957166581,3.2371712178232475
"COCCOc1cc(C)ccc1NC(=O)[C@H]1CCOc2ccccc21
",3.52502,0.7979810436110001,2.597294691711385
"CNc1cc[nH+]c(CN2C(=O)CCc3ccccc32)c1
",2.0218,0.9299658360299998,3.305356378945815
"C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)NCc1ccccc1
",2.1499,0.558781159116,2.7161011877215007
"CC1=c2cc(Br)ccc2=[NH+][C@H]1C(=O)NCc1ccccn1
",-0.5865,0.814206936188,3.7766189990438366
"C[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](C)NC(=O)c1ccoc1
",2.7987,0.847593926823,2.8654006929702884
"CC(C)c1ccc(OCc2nnc(SCc3ccccc3F)n2N)cc1
",4.1257,0.48001438117,2.1619640008981733
"COc1ccc(C2(CNc3nnnn3-c3ccccc3)CCOCC2)cc1
",2.8312,0.7190571945640001,2.4704653849149447
"O=C(Nc1ccc2c(c1)OCCO2)N1CCC[C@@H]1CO
",1.4464,0.8672734853190001,2.5491997681675613
"O=C(C[C@H]1CCc2ccccc21)N1CCC(n2cnnc2)CC1
",2.5617,0.873406761376,3.0155179570153634
"CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCCCCC1)S2
",2.9157,0.6788174105050001,3.1106732080881905
"COc1cc(C[NH2+]C[C@H](O)C2CCOCC2)cc(Br)c1O
",1.0142,0.717111901603,3.8596950616253234
"COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1
",3.96812,0.6152089989980001,2.8510563601704138
"O=c1[nH]c2cc([N-]S(=O)(=O)c3ccc(F)cc3F)ccc2o1
",2.7934,0.795919084175,3.40747291582484
"CC(C)c1nnc2ccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)nn12
",3.4339,0.6799115109180001,2.8719118293265886
"Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCC(C)C)nc(C)n12
",2.42834,0.7754029242489999,2.4591228080829968
"c1ccc2c(c1)CCC[C@@H]2[NH+](CCC1OCCCO1)C1CC1
",2.2644,0.903402161932,4.291662135911023
"CC(C)N1C[C@H](C(=O)N2CCC(N(C)c3ccccc3)CC2)CC1=O
",2.3707,0.843577681415,2.774156944458639
"CCn1c(=O)n(Cc2ccc(F)c(Br)c2)c2ccccc21
",3.7728,0.686190492965,2.029579213652509
"C1=NN=C(c2ccc(-c3ccccc3)cc2)[C@@H]1CN1CCCO1
",3.3956,0.8507771230940001,3.3695746164684444
"Cn1cnc(CCNC(=O)c2ccncc2Cl)n1
",0.836,0.903086906173,2.5461638422815085
"Cc1cc(C)n([C@@H](C)C(=O)N[C@H]2CCCc3occc32)n1
",2.84774,0.937141557774,3.3565536237076334
"CCCn1cnc2c1CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H](C(=O)OC)C2
",2.6005,0.678272485862,3.176425051836884
"CC[C@@H](NC(=O)C(=O)Nc1ccc(C)cc1)c1ccc(C)cc1
",3.50944,0.829760554685,2.2474978919701147
"CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc32)cc1
",3.7504,0.549911723905,2.7694981261374454
"COc1ccccc1[C@H](CNC(=O)/C=C/c1ccco1)[NH+]1CCCCC1
",2.2277,0.751033797087,3.86114166969476
"Cc1cccc(C(=O)O[C@H](C)c2ccccc2N(C)C)n1
",3.37402,0.7917290374429999,2.704519105144632
"CC[C@@H](NC(=O)c1c[nH]c2cccc(F)c12)c1nc(C)n[nH]1
",2.61462,0.689968125151,3.2752021104882503
"CO[C@]1(C)C[C@H](OC(=O)c2ccc3c(c2)NC(=O)CCN3C)C1(C)C
",2.8254,0.8468261704269999,3.6811521590011527
"C[C@@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2
",3.8698,0.8273587456370001,2.861439406078121
"CCc1ccccc1OCC(=O)NC(C)(C)C
",2.5425,0.8690268679359999,1.7839247758204877
"COCCN(C)C(=O)/C=C/c1cccc2ccccc12
",2.9578,0.773618065948,2.0377344188732187
"O=C([C@H]1CCCC[NH+]1Cc1ccc(-c2ccncc2)cc1F)N1CCOCC1
",1.6839,0.879760683185,3.9800456046684984
"O=C(Cc1c[nH]c2ccccc12)N1CCC(Nc2cccnc2)CC1
",3.2085,0.758419387957,2.1585364752618794
"CCc1cc(OCC(=O)Nc2ccc(N)cc2)ccc1Cl
",3.5021,0.812204978337,1.775455354460853
"CC(=O)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",1.8703,0.620053348086,2.4468598308232203
"O=C(Nc1ccc(Cl)nc1)c1ccc(Br)c(F)c1
",3.8889,0.821701035298,1.9186597336842224
"O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCS(=O)(=O)C1
",3.5276,0.861069152411,4.034099643309814
"CN1Cc2ccccc2C[C@H]1C(=O)N1CCS(=O)(=O)CC1
",0.3001,0.7660909916159999,2.973226743502765
"O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCCCC1
",3.5585,0.7790621581389999,2.153007036241206
"CCCN(C)C(=O)/C=C1/Sc2ccccc2N(C)C1=O
",2.5074,0.802137961564,2.5466472639229067
"COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C
",2.8968,0.16219313371400002,2.5516542561004627
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]([C@@H]2CCCC[C@@H]2O)C1
",1.1095,0.740830235452,4.6675630353216215
"C[C@H]1CC(C(=O)NCCCc2ccc(Cl)cc2)C[C@@H](C)O1
",3.5924,0.823080917062,3.0040372459736235
"C[C@@H](Cc1cccs1)C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",3.1266,0.874517013465,3.2589520943599113
"O=C(Nc1nnc([C@H]2CCCO2)o1)c1ccc(N2C(=O)CCC2=O)cc1
",1.8268,0.836701222905,2.9362150219214804
"CSc1ccc(C[NH+]2CCCC[C@@H]2CCO)cc1
",1.7283,0.799572660855,4.407738642586003
"C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C
",2.0966,0.7478113595129999,3.4315290603263104
"O=C(c1occc1Br)N1CCC[C@@H]1c1ccc(F)cc1
",4.1585,0.792014678744,2.7252520646913627
"Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1
",3.4389800000000004,0.697962343345,2.0802607327801166
"C/C(=N/NC(=O)CNc1ccccc1Cl)c1ccco1
",2.8853,0.652144500295,2.153308507942046
"C[C@@H](C(=O)N(C)CC(=O)NC1CC1)[NH+](C)Cc1ccc(C#N)cc1
",-0.30151999999999995,0.7461272467,3.867158091590024
"NC(=O)c1c(F)cc(Br)cc1NC[C@@H]1CN(C2CC2)CCO1
",1.9622,0.834076679926,3.071034750930833
"CC[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.1676,0.769906475107,2.7054766908912065
"Cc1cnc(C(=O)Nc2cc(-c3ccc(F)cc3F)no2)cn1
",2.97052,0.795363066607,2.4517703055182114
"COC(=O)c1ccc(NC(=O)[C@H]2CCC[C@@H](C)C2)c(O)c1
",2.9436,0.656832353226,2.742440689301304
"CCOc1cc(NC(=O)C(=O)NCc2ccc(OC)c(C)c2)ccc1C
",2.96564,0.772879495013,1.9419621817713517
"Cc1ccccc1CNC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1
",2.68342,0.7119428152130001,3.1872221643696665
"Cc1ccc(-n2cnnn2)cc1NC(=O)CCc1ccccc1
",2.54202,0.784519971865,1.9541083148796898
"COc1ccccc1[C@@H](NC(=O)c1ccc2c(c1)NC(=O)CS2)c1nccn1C
",2.9923,0.671066049818,2.9334204484183406
"Cc1cc2c(n1CCC(=O)NC1CC1)CC(C)(C)CC2=O
",2.62032,0.922785708978,2.509481677112332
"CC[NH+]1CCC[C@@](O)(C(C)(C)C[NH3+])CC1
",-0.9257,0.5885793954999999,5.9940598561080645
"C[NH+]1CCN(c2ncnc3c2sc2nc(N4CCCC4)c4c(c23)CC(C)(C)OC4)CC1
",2.0257,0.662660794298,3.750389857448551
"CN(Cc1nc(-c2cccnc2)no1)c1ccnc(C(C)(C)C)n1
",2.8555,0.7242001214720001,2.6663859714108327
"Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)Nc1cccc(F)c1
",3.53962,0.566502942919,2.214640083708435
"Cc1cc(C)cc(OCCCSc2nc(C)cc(N)n2)c1
",3.54526,0.490318716647,2.287636319258766
"CCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
",3.4201,0.8609215794889999,2.1126348778689383
"CN(C)c1ccc2[nH]c([C@H]3C[C@H]4CC[C@@H]3C4)nc2n1
",2.9275,0.8902670686929999,4.417658500989061
"Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)C1CCCCC1
",4.62452,0.7053308941329999,2.8721480332630147
"CC1(C)CSC[C@@H]([NH2+]C2CCN(c3ncccn3)CC2)C1
",1.5405,0.928559561141,4.293035972562121
"CC[C@@](O)(C(C)C)[C@]1(C#N)CCCc2ccccc21
",3.58138,0.876927115179,3.894439615739908
"O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(SC(F)F)cc1
",5.4617,0.457108382167,2.9978041462867377
"Cc1cccc(C[NH+]2CCN(CCN3C(=O)CCC3=O)CC2)c1
",-0.15548,0.7928538272460001,3.4200118009458613
"Cc1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)N(C)C2CC2)cc1C(F)(F)F
",2.69822,0.765423211587,3.15029510218904
"O=C(N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1)c1cccc2cn[nH]c12
",3.6154,0.731105106048,3.324844127326944
"Clc1ccc(-n2c(SCC[NH+]3CCCCC3)nnc2-c2cccnc2)cc1
",3.1436,0.636808478378,3.2809153849149446
"CC(=O)c1cc2c(cc1NC(=O)Cc1n[nH]c(=O)c3ccccc13)OCO2
",2.0356,0.687984855372,2.3649229648350243
"O=C(Cc1ccc[nH]1)Nc1ccc(Cl)nc1
",2.2443,0.803930581847,2.3494250639770944
"COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1
",3.3564,0.471027790884,2.2278720509771346
"C[C@@H]1CN(C(=O)N[C@H]2CCCc3c2cnn3C)c2ccccc21
",3.1308,0.867838121286,3.331688083704555
"CC(C)(C)c1nc(CN2CC[NH+](Cc3ccc(-n4cncn4)cc3)CC2)cs1
",1.922,0.7189632515559999,3.5750058352609533
"C[NH+](C)C[C@H]1CSCCCN1C(=O)c1ccc(F)cc1F
",1.057,0.914240937779,3.7281700335265935
"Cc1ccc2c(c1)NCC1(CCCC1)N2
",3.14522,0.665830146499,3.2461243016113874
"COc1cc(/C=C/C(=O)N(C(C)C)C2CCC2)cc(OC)c1
",3.5065,0.737839478891,2.3479825879559884
"Cc1cc(O[C@@H](C)C(=O)N(C)C2CCS(=O)(=O)CC2)ccc1Cl
",2.45132,0.827572004716,2.8238818017095695
"C[C@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(S(N)(=O)=O)cc1
",2.6846,0.4746336007850001,2.8681497733408072
"COc1cccc(OC)c1C(=O)CCCC(=O)[O-]
",0.8067,0.680923163374,2.4732330084094976
"COc1ccc([S@](=O)Cc2nc3cc(N)ccc3o2)cc1
",2.7264,0.7459813640199999,2.9461982298130667
"Cc1nnnn1-c1cccc(NCc2cc(=O)n3ccccc3n2)c1
",1.59072,0.615280533283,2.425036694553881
"COC(=O)c1ccc(-c2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)o2)cc1
",3.4824,0.299995248671,2.3492426451547037
"O=C([O-])C[C@@H]1CN([C@@H]2CCOc3ccccc32)CCO1
",0.35100000000000003,0.8148915691769999,3.5497871348176027
"O=C(c1occc1Br)N1CCS[C@H](c2ccccc2)C1
",3.9724,0.7916405438330001,3.097373773472599
"CCOC(=O)[C@@H](C)NC(=O)c1cc(Cl)sc1Cl
",2.7363,0.864744024713,2.703246575836838
"COCCn1c(SCc2cccc(C#N)c2)nc2cc(Cl)ccc2c1=O
",3.86028,0.460569590227,2.2221217971559675
"c1ccc(CC2(Cc3csc4ccccc34)C[NH2+]C2)cc1
",3.2499,0.7482509810789999,2.9106786080252216
"Cc1nn(C)c2sc(C(=O)N[C@H](C)C(=O)O[C@@H](C)[C@@H]3CCOC3)cc12
",2.02972,0.823986059095,3.718828615473553
"Cn1cccc1[C@H](O)CNC(=O)c1cccc2ccccc12
",2.6417,0.774309105555,2.5935846698643577
"Cc1c(/C=C/C(=O)C(F)(F)F)c2ccccn2c1CCC#N
",3.8485,0.779976700861,3.07182028026368
"CC(C)C[NH2+]Cc1ncnn1[C@H]1CCOC2(CCCC2)C1
",1.6618,0.905519409496,4.7284732175041775
"Cc1cc(C)cc(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2COC3=O)c1
",3.36354,0.7368905484530001,3.06656965404356
"COC(=O)C(C)(C)NC(=O)C[C@@H]1C(=O)NCC[NH+]1C(C)C
",-1.764,0.5570029654199999,4.601692071023032
"CCN(Cc1ccccc1Cl)C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1
",1.9553,0.7964398202959999,3.8976771757676345
"COCCN(Cc1ccsc1)C(=O)c1cc(Cl)ccc1OC
",3.6989,0.750319939106,2.1344652926706282
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2cccnc2)s1
",0.21424,0.7024767075280001,4.432857861108501
"O=C(CC1CCCCC1)N1CCN(C(=O)c2cnn3c2OCCC3)CC1
",1.9204,0.830777331834,2.66044001577945
"Cc1nc2c(C)cc(Cl)cc2c(Cl)c1Cl
",4.81184,0.633077602614,2.416274272650071
"C[NH+](C)[C@H]1CCN([C@@]2(CN)CC(C)(C)OC2(C)C)C1
",-0.1198,0.774787401072,5.3647512962132815
"CCCN[C@@H](Cc1[nH+]ccn1CC)[C@H]1C[NH+](C)CCN1C
",-0.9385,0.715124114812,5.754610909598137
"CCc1nnc(C[NH+](C)C[C@@H]2CCC[NH+]3CCCC[C@@H]23)o1
",-0.5059,0.7997120607780001,5.886949376751146
"C[C@H]1CC(C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)C[C@H](C)O1
",3.0027,0.862400623348,2.954015883732467
"CCOC(=O)C[C@H](C)CNC(=O)Nc1ccc(F)c(F)c1
",2.6756,0.790524333835,2.4953831285984904
"COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccc(C)c(C)c1
",3.18814,0.8264899414720001,1.889991704404066
"CNc1nc(Nc2ccc(C)c(C)c2)c2nccnc2n1
",2.82194,0.76289127405,2.370165928124477
"Cc1ccc2c(c1)CCCN2C(=O)[C@H](Cc1ccccc1)n1cnnn1
",2.74472,0.724068867228,2.829473855929578
"O=C([O-])CN(c1ccccc1)[C@H]1CCOC2(CCCC2)C1
",1.7347,0.852999525985,3.896650771098125
"CCc1noc(C)c1C(=O)NNC(=O)c1cc(OC)cc(OC)c1
",1.63742,0.8132970065620001,2.2562174193746345
"CC[NH+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)CC(C)(C)O
",0.426,0.7464150513750001,4.133219393365172
"CC[C@@H](C(=O)Nc1ccc(NC(C)=O)cc1)n1nnc(-c2ccc(Cl)cc2)n1
",3.5417,0.645161012954,2.637546642845898
"O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)N[C@H]1CC(=O)N(C2CC2)C1
",-0.8673,0.6317465879159999,4.423430665788484
"N#C[C@H]1CN[C@@H](c2ccccc2)CO1
",1.23968,0.7293471862720001,3.4965955687748966
"CC(C)COC[C@H](O)CNn1cccc1
",1.0651,0.7198783981970001,3.470030695217781
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)N1C[C@@H]2CCCC[C@H]2C1
",3.5765,0.871913858372,2.7292149123638243
"CCn1c2ccccc2c2cc(/C=N/N3C(=S)[NH+]=N[C@H]3c3cccc[nH+]3)ccc21
",2.7945,0.420378629443,4.390898671173616
"COc1cccc(C(=O)N2CCC[C@@H](c3nnc(-c4cccs4)o3)C2)c1
",3.8265,0.677402847225,2.6820943012737075
"FC(F)(F)COc1cccc(CSc2ncc[nH]2)c1
",3.6431,0.8310888586409999,2.427184840960414
"CC1(C)C[NH+](CC(=O)NC[C@@H]2CCS(=O)(=O)C2)C1(C)C
",-0.7594,0.749877589375,4.560112423842174
"Cc1nc(C[NH2+]Cc2c(C)nn(C)c2Oc2cccnc2)sc1C
",2.25276,0.7462256965880001,3.454321718017168
"Nc1ccc(S(=O)(=O)[N-][NH3+])cc1[N+](=O)[O-]
",-0.6037,0.422418567459,3.5397745389222592
"CCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1
",3.1866,0.770637221241,2.5769088221461693
"CO[C@]1(C)C[C@H](NC(=O)[C@@H](C)Oc2cccc(C=O)c2)C1(C)C
",2.5862,0.8165743924809999,3.716805964440343
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2ccco2)C1
",0.4188,0.841494018458,4.014566768144531
"CCCc1nn(C)c2c1nc(N)n2-c1cc(Cl)ccc1F
",3.0862,0.798640172943,2.807309137673549
"CNC(=O)CN1CCC([NH2+][C@@H](c2c(Cl)cccc2Cl)C(C)C)CC1
",2.4643,0.80449795016,3.6889792315527337
"COc1ccc2[nH]c(C)c(CCNC(=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccc(Cl)cc3)c2c1
",3.73212,0.401998119428,2.6955344475784995
"CC1(C)CCCC[C@@H]1[NH2+]Cc1cc(F)ccc1[N+](=O)[O-]
",2.7661,0.677306263955,3.803539425751355
"C=CCN(Cc1cccc(C#N)c1)C(=O)NCCc1cccc(Cl)c1
",4.15198,0.730636486496,2.2368209003153208
"COc1ccc(-c2nc3nc(C)c(CC(=O)Nc4ccccc4C)c(C)n3n2)cc1
",3.90636,0.530256126677,2.1880943042314023
"CCc1[nH+]ccn1CC(=O)N1CCC[C@H]1c1cccc(OC)c1
",2.2369,0.8516672853020001,3.5872561306064794
"C[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1F
",2.9822,0.5426708659089999,2.769086859755109
"[NH3+][C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1F
",-0.7241,0.426150206438,4.127821209966192
"CCOc1ccc(C(=O)N/N=C\c2c(C)[nH]c(=O)[nH]c2=O)cc1
",0.53422,0.561759791923,2.317414051819988
"CCC(=O)O[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O
",2.40388,0.800712984065,3.23273454560254
"CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1
",4.4224,0.803705105732,1.5853962449547259
"CCn1nc(C(=O)N2CCC(C(N)=O)CC2)ccc1=O
",-0.3993,0.843236405268,2.1859322988879413
"O=C(Nc1ccc2c(c1)CCCO2)[C@@H]1SCCc2ccccc21
",3.9807,0.875813458227,2.9498688619927407
"CCOc1ccc(C(=O)Nc2ccnc(C(=O)N(C)C)c2)cc1
",2.4344,0.91986683066,1.870178955666141
"Cc1cc(O)c(Cl)c(C)c1Cl
",3.31584,0.654462540147,2.2985519846488778
"CC(=O)c1ccc(NC(=O)N(C)C2CCS(=O)(=O)CC2)cc1C
",2.2385200000000003,0.858904889113,2.3803881600706074
"CC(C)C[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-]
",0.0065,0.7644612350839999,3.789285532977463
"CC[NH+]1CC[C@@H](N(C)Cc2cnn(C(C)(C)C)c2)[C@H](C)C1
",1.3831,0.917061118869,4.886140450529995
"CC(C)NC(=O)CCCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@@H]1C
",3.225,0.854727767801,2.951613282552908
"C[C@@H](OC(=O)/C=C/c1ccncc1)C(=O)Nc1ccc(F)cc1Cl
",3.4577,0.6492039191969999,2.5598734179633365
"CN(Cc1ccc2nccnc2c1)C[C@@]1(O)CC[NH2+]C1
",-0.2402,0.833965851313,3.928035577186128
"CCN(CC)C(=O)CN1C(=O)/C(=N\NC(=O)c2nc3ccccc3s2)c2ccccc21
",2.6454,0.600308468146,2.523916640665334
"COc1ccc(N2C[C@@H](C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1
",3.0747,0.733299411953,3.3214774160072293
"Nc1nnc(CCNC(=O)Cc2ccc(Cl)cc2)s1
",1.6751,0.886540595921,2.0818899691655446
"CCC[NH2+][C@@H](Cc1ccc(I)cc1)[C@]1(C)CCCO1
",2.7448,0.757801947185,4.377932219290203
"CC(C)C1(C[NH2+][C@H]2C[C@@H](C)N(C)C2)CC1
",1.0786,0.747295836147,4.92896870226191
"CCCCN1C(=O)C2(CCCCC2)N[C@H]1c1ccc(OCC#N)cc1
",3.5223800000000005,0.839746799677,3.5389381472461303
"CC[C@@H](C)NC(=O)[C@@H](C)Oc1c(F)cc(C[NH2+]C)cc1F
",1.34,0.807153742059,3.8498197533407135
"COc1ccc(CCN2CCc3nc4nc(N)ccc4cc3C2)cc1
",2.8214,0.7893804852040001,2.3748168842272217
"O=S1(=O)CCC([NH2+][C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)CC1
",-0.9785,0.7360845971709999,5.730163896552045
"COCCn1nc([C@@H]2CCCN(C(=O)Nc3cccc4ccccc34)C2)n(C2CC2)c1=O
",3.5908,0.625638213561,2.9786592949206465
"CCO/C([O-])=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1
",2.2195,0.435158802692,4.183826878408148
"Cc1cc(C)c2cc(CNCc3cccs3)c3nn(C)c(=O)n3c2c1
",3.1543400000000004,0.605274349069,2.7383851473359044
"Cc1cnn(C[C@H]2CCCN2c2nn3cc(C)nc3s2)c1
",2.27314,0.746068284886,3.4308609410362694
"CCCCn1c(=O)c2ccccc2n2c(S[C@H](C)CC)nnc12
",3.7349,0.6276785083640001,2.813971837976032
"O=C([O-])c1conc1-c1ccc(Cl)cc1
",1.3585,0.777914390818,2.74991993199073
"C=CCNC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]1OCC
",1.9659,0.757868136646,2.9966193342682583
"CC1(CNC(=O)C(C)(C)NS(C)(=O)=O)Cc2ccccc2C1
",1.2355,0.865601364226,2.8429090155961454
"CC(C)(C)SCC(=O)N(C[C@@H]1CCCO1)c1ccncc1
",3.1253,0.8269149934639999,3.0478575127335352
"C[C@H](OC(=O)c1cccc(OC[C@@H]2CCCO2)c1)[C@H]1CCCO1
",2.9687,0.7470386477500001,3.28694981837168
"CC[C@@H](CO)N1CCN(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)CC1
",1.70052,0.76177936419,2.901345242295701
"Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2nnc(C(F)(F)F)s2)n1
",3.08304,0.656036689514,2.997036888558206
"C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1c(C)nn(C)c1C
",4.44404,0.680897309306,3.5215677396279985
"Cc1csc(CN(C)c2ccc3ccc(F)cc3n2)n1
",3.77522,0.712088769962,2.408262354095891
"COc1cc(F)cc(CNC(=O)NCc2ccc(F)c(C)c2)c1
",3.28122,0.873084853185,1.9685212633584466
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"CCOC(=O)[C@H]1Cc2c(OC)ccc(OC)c2CN1
",1.2812,0.8406967656559999,2.8714980231521494
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",4.1615,0.781464882576,2.931430889570759
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",3.633,0.865997093831,3.1611735643077363
"Cc1cc(Cl)ccc1NC(=O)CSc1nnc(Cc2ccccc2)o1
",4.35302,0.62293897524,2.013657005407412
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",1.98562,0.890139805554,2.4914823613946435
"O=C(CC1=c2ccccc2=[NH+]C1)Nc1cccc(I)c1
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"O=C(c1cc(-c2ccccc2)on1)N(Cc1ccccn1)C[C@H]1CCCO1
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",4.14,0.669102300046,3.0148560650470384
"CCNC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2
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",1.8196,0.891591350405,4.090239551284704
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",2.7679,0.860577633469,2.4461473823115885
"S=C=NCCC[NH+]1CCOCC1
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"O=C1CCC2(CC[NH2+]CC2)CN1CCNc1cccnc1
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"CCOc1cc(/C=C/C(=O)[O-])c(Br)cc1OCC#N
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"CCC(=O)N1CCC[NH+]([C@H](C)CN2CCOCC2)CC1
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"O=C(N[C@H](CCO)c1cccs1)c1ccc(F)cc1O
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"CS/C(=N/c1ccc(C)c(C)c1)[N-]/C([NH-])=N\[N+](=O)[O-]
",3.62754,0.347573510405,4.202237178818635
"Cc1nc2c3ccccc3nc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)n2n1
",1.51542,0.235846429063,2.7454535287772237
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"O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1Cc1ccco1
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"O=C([O-])CCCCC(=O)c1ccc(-c2ccccc2)cc1
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",2.1313,0.711462044578,3.34272425869443
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",3.7844,0.6482307282299999,3.2054223588898885
"CN(Cc1cscn1)C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
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",2.9502200000000003,0.8512654408820001,2.844821294174181
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",1.8192,0.883901045015,2.8859232874641574
"C[C@H]1[C@H](C)[C@@H]([NH3+])CCN1CCOC1CCCCC1
",1.6765,0.8367860899289999,4.1235681741654755
"CS(=O)(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(C(F)(F)F)CC3)ccc21
",1.2894,0.799923596323,4.121410737539085
"C[C@@H](CNC(=O)c1ccco1)[NH+]1CCCC1
",0.0766,0.779659379157,4.248556897438259
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",1.1614,0.856607028716,2.5857785904780552
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"CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
",4.0961,0.681920884545,1.9968690050475555
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",2.8062,0.77130014327,2.5249139724858343
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",2.1527,0.653447468526,1.735117763806322
"N#C/C(=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)C(=O)NCCc1c[nH]c2ccccc12
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"CCn1c(S[C@H](C)C(=O)NC2CC2)nc2ccccc21
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"Cn1ncc2c1CCC[C@H]2NC(=O)CN1CCCC1=O
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"CC(C)(C)[C@H](COc1ccccc1F)NC(=O)[C@H]1CSC(=O)N1
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",1.3465200000000002,0.81459454,3.6474602653723247
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"COc1cc(C)ccc1NCC(=O)Nc1ccc(F)c(F)c1
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"CC(C)CCN(C)C(=O)/C=C/c1ccccc1
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"O=C(NCc1ccc(Cl)cc1)C(=O)NCC1CC[NH+](C2CCCC2)CC1
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",3.11344,0.7172284671410001,3.200457938507517
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",2.546,0.852669376839,2.6593345642562785
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",2.09952,0.81639171557,3.717086124308716
"O=C1CCC[C@@H]1CC[NH+]1[C@H]2CC[C@@H]1CC(O)C2
",0.3163,0.760302981066,6.123866816536187
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"COc1ncccc1NC(=O)NCc1nc(C)cs1
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"C[C@H](C[NH+]1CCCCC1)NC(=O)NCC(=O)Nc1ccccc1
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"CN(CCOCC1CC1)C(=O)C1(c2ccccc2)CCC1
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"CCN(CC(=O)[O-])C(=O)[C@@H]1CC[NH2+][C@@H]1C
",-2.4434,0.59703519109,5.0996225484157565
"CC[C@@H](CO)NC(=O)N[C@H](c1ccc(F)cc1)C1CCCC1
",3.1271,0.7459087447030001,2.9270999332005823
"O=C(Nc1ccc2c(c1)CN(C(=O)CCN1CCCO1)CC2)[C@H]1CCCO1
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"CC(C)CN1CCO[C@@H](CNCc2ccc(N3CCOCC3)cc2)C1
",1.9696,0.820586510551,2.6874135273278235
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",3.77206,0.774411502546,2.023033175975973
"C[NH2+][C@]1(CO)CCC[C@@H](Oc2ccc3c(c2)CCC3)C1
",1.421,0.882518120028,4.04400888548073
"O=C1CCN(c2cccc(Cl)c2F)C(=O)C1
",2.175,0.709262676958,2.383833440383297
"CC[NH+]1CCC(NC(=O)C[NH+]2CCCC2)CC1
",-2.1515,0.547475457468,5.33813000413255
"CCCCN(CCOC)C(=O)C=C1CCSCC1
",2.7149,0.663689109596,3.0250344305168024
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NC1CC[NH+](C2CC2)CC1
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"CCN(CC1CC1)c1ccc([C@@H](C)[NH3+])c(O)c1
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",2.85668,0.754976891481,2.3449254933806127
"C[C@H]1CO[C@@H](CO)CN1Cc1cnc[nH]1
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"CC(C)NC(=O)COC(=O)c1ccnc(OC(C)(C)C)c1
",1.9403,0.844516977141,2.256550488564038
"COc1ccccc1/C=N/OCC(=O)Nc1c(C)cc(C)cc1Cl
",3.95464,0.61419194292,2.204407316045128
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",2.9703,0.626431502412,3.424773613123961
"C[NH+]1CCC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
",-1.5089,0.528982475118,5.823543126837013
"C[C@@H](CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCCC1
",1.2159,0.658870426287,3.869703603389848
"CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccncc1
",3.0239,0.753417106958,2.3616293510195465
"Cn1c(CCC(N)=O)nnc1SCc1csc(-c2ccco2)n1
",2.2418,0.6582736774719999,2.572144668078728
"O=C(CCc1cccnc1)Nc1cccc(C(=O)NCC(F)(F)F)c1
",2.945,0.832856302508,1.99497453287994
"Cc1ccc(C(C)C)cc1OCC[NH+]1C[C@H](C)O[C@H](C)C1
",2.18932,0.901564536211,4.393294855109083
"N#CCOc1cc(Cl)cc(Cl)c1
",2.89578,0.731936048433,2.1395653376316144
"CC[C@@H](C)[C@H](C)[NH+](Cc1ccccc1NC(C)=O)C1CC1
",2.6269,0.7921689297139999,4.15634611854619
"CC(=O)NCCNC(=O)c1ccncc1
",-0.0525,0.700017824714,1.8024309210017184
"COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc1O
",1.7182,0.777945367296,3.3202828238182143
"Cc1ccc(C(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)cn1
",2.55112,0.8952345284819999,1.9584954669458716
"COC[C@@H](C)N1CC[NH+](C[C@@H]2C[C@@H]2c2ccccc2)CC1
",1.0255,0.853851604183,4.437041187239362
"Cc1cccc(-c2nnc(SCc3ccnn3C)n2N)c1
",1.99312,0.592018825364,2.4770443896629395
"COc1cccc(-c2n[nH]cc2CN[C@H]2CCC[NH+](C)C2)c1
",0.852,0.77944083288,4.343687161798597
"COCCCN1[C@H](NC(=O)c2ccccc2F)[C@H](C2[NH+]=c3ccccc3=[NH+]2)[C@H](C)[C@H]1C
",-1.6852,0.491624839873,4.900959199116605
"Cc1cc(C(=O)OCc2cnn(C)c2)cc([N+](=O)[O-])c1
",1.99372,0.485999821661,2.2516889422445843
"CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1
",4.9478,0.654784066244,3.6327688669135023
"C[C@H](SCc1coc(-c2ccc(Br)cc2)n1)C(=O)NC(C)(C)C
",4.6405,0.7633888365710001,2.8642164702668182
"N#C[C@H]1CN(C(=O)[C@H]([NH3+])CC(=O)[O-])CCO1
",-3.51212,0.543609220639,4.917353575800959
"CCNC(=O)N1CCN(C(=O)CSc2ccc(Br)cc2C)CC1
",2.72332,0.7874429435510001,2.172111647973832
"C[NH+]1CCN(C(=O)c2ccc(C[C@H]3CCC[NH2+]C3)cc2)CC1
",-0.8270000000000001,0.7873695342820001,4.513403351183039
"CC[C@H]1CCCN(C(=O)CN(C)C(=O)OC)C1
",1.3332,0.758259263342,2.69476028821142
"CCN1C(=[NH2+])[C@@H](c2ccc(CC(C)C)cc2)[NH+]=C1C1CC1
",0.3084,0.821807917209,4.104947752359485
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccnc2-n2cccn2)o1
",1.98462,0.711515413361,2.9344258130548297
"Cn1nccc1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1
",2.2517,0.76918222448,3.1991940988445577
"CCS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2nc3c(Cl)cccc3s2)cc1
",4.489719999999998,0.452589062862,2.4077635931777515
"CCC[C@H]1CN(C(=O)c2cc(C)ccc2N2CCCC2)CCO1
",3.23632,0.841234715515,2.6118806061309545
"Cc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(C)cc4)n3n2)cc1
",4.13894,0.4996199859880001,2.159578484833604
"C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCOC
",3.4643,0.7687025599230001,2.804106230172925
"Cc1cc(C)c(NC(=O)C(=O)N2CCCC3(C2)OCCO3)c(C)c1
",1.91586,0.8027085965090001,3.1264022354145444
"CCOCc1ccccc1C[NH2+]Cc1cccc2c1OCCO2
",2.2579,0.854283989409,3.0703580987656887
"C[C@H]1CCc2sc(C(=O)N/N=C3/C(=O)Nc4ccc(Br)cc43)cc2C1
",3.7216,0.709604001665,3.239589193336521
"COC(=O)[C@H]1CCN(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)C1
",-1.812,0.600171033152,3.4768932929589886
"Nc1ccc2c(c1)CC[C@@H]2Nc1cc(F)cc([N+](=O)[O-])c1
",3.4155,0.50420451344,2.8154298725770825
"CC(C)(c1ccccc1)c1nnc(NC(=O)c2cc3c([nH]c2=O)CCCC3)s1
",3.6834,0.6871861709299999,2.622637736970356
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C
",2.1349400000000003,0.535589434386,2.828863367928351
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",3.0772,0.933353712289,2.8399087779591263
"CCC[C@H]1CC[C@H](O)[C@H](Cc2cccc(O)c2)C1
",3.512,0.8361601946889999,3.1602070881926227
"COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)ccc1OC(C)=O
",1.7227,0.337718043912,2.52502789624209
"O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)N[C@@H]1C=CS(=O)(=O)C1
",1.5399,0.7702520107240001,3.0524071652302265
"C[C@H](C[NH3+])c1ncc(-c2ccoc2)[nH]1
",1.0151,0.772337347051,4.068117887380728
"O=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1
",5.4208,0.388192797678,3.035041106777574
"COC(=O)c1cccc(NC(=O)C(=O)NCCc2ccccc2F)c1C
",2.21812,0.635720884899,1.969439104848277
"CCCOc1cc(C)ccc1NC(=O)NC
",2.53512,0.820691721742,1.8239516222014789
"CC(C)COc1ncccc1C(=O)N(C)[C@@H](C)c1ccc([S@](C)=O)cc1
",3.687,0.7212532503210001,3.2386812376020453
"O=C(C[C@H]1Sc2ccccc2NC1=O)NCCCCC1CCCC1
",3.9662,0.709320967158,2.7259138968873984
"CCn1cc(C(=O)N(CC[NH+](C)C)Cc2cccc(C)c2)cn1
",0.99832,0.839873386751,3.0958188595122955
"CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccccc1)NC(=O)N[C@@H]2c1ccccc1
",1.8186,0.767095222323,3.897958105813109
"C[C@@H]1CC(C(=O)N(C)CCOc2ccccc2F)C[C@@H](C)O1
",2.8665,0.8329555400859999,3.0778549305564784
"CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(F)cc1Cl
",4.811719999999998,0.498676943289,2.4020910163964224
"CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(F)c(Cl)c1
",3.8187,0.901514646839,3.426173382332096
"Cc1sc2nc(CS[C@H](C)C(=O)Oc3ccc(F)cc3)[nH]c(=O)c2c1C
",3.96784,0.507308805574,2.9227479449984037
"O=C(NC[C@@H]1CCCO1)C1=NCC(C(=O)c2cccc(C(F)(F)F)c2)=C1
",2.5643,0.8129956780609999,3.3252465751353903
"FC(F)(F)[C@@H]1CCC[C@H]([NH2+]Cc2cccc3cccnc23)C1
",3.4193,0.905881297249,3.9722846549304656
"COc1c(Cl)cc(Cl)cc1CN1CCC[C@@H](c2nc(C)no2)C1
",4.07302,0.7959997658490001,2.8757405953724824
"O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(F)c(F)c1
",2.2865,0.859179837786,2.5300713168468127
"CC(=O)C[C@@H]1CCCCN1C(=O)Nc1ccc(C)cc1
",3.36052,0.901077323507,2.404771338838268
"COCCc1noc(CN(C)C[C@]2(O)CCC[NH+]3CCCC[C@@H]32)n1
",-0.3474,0.732911197903,4.920023561213352
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)COc2ccccc2C#N)C1
",0.11888,0.829949786714,3.8316245493921186
"CCOc1ccc(F)c(C(=O)N(C)CCSC)c1F
",2.7985,0.801226443398,2.4737240566466903
"O=C(NC(=S)NNC(=O)c1ccccc1Cl)c1ccco1
",1.8823,0.5840398352839999,2.0401844287763677
"CCOC(=O)c1sc(NC(=O)CCC(=O)[O-])c(C#N)c1C
",0.5735,0.7819243913539999,2.7441823566959065
"COCC[S@](=O)CC(=O)Nc1ccc(Cl)cc1
",1.6736,0.8662988371029999,2.594466870435856
"Cc1ccccc1C(=O)N1CCc2sccc2[C@H]1c1ccccc1C
",5.15284,0.603136309515,2.544569691711386
"CC(C)NC(=O)Nc1ccc(NC(=O)[C@@H]2COc3ccc(F)cc3C2)cc1
",3.5454,0.7508071056300001,2.544103324255357
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@@H](CO)C1
",2.8223,0.683944398425,2.6561806994486954
"Cc1cccc(Nc2nnc(SCc3nnc([O-])[nH]3)s2)c1
",2.07412,0.6969152792669999,3.0286294968508334
"Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(C)o2)cc1
",4.66754,0.71364563992,2.6801659752438263
"COCC(=O)N(C[C@@H]1C=c2cc(OC)ccc2=[NH+]C1=O)c1ccc(C)cc1
",-0.6796800000000001,0.766649478212,3.810150085388959
"Cc1cc(NC(=O)CSCC(=O)N2C[C@@H](C)CC[C@H]2C)no1
",2.30172,0.900295813325,3.1797853214770333
"O=C(N[C@@H]1CC[NH2+]C1)c1cc(F)cc(Br)c1
",0.6537,0.8394950707009999,3.869719238575384
"C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1
",3.2121,0.740366163148,2.469149912244312
"CC(C)(C)[NH+](CCS(C)(=O)=O)Cc1cc(F)c(F)cc1F
",1.3319,0.8393751396279999,3.9963056657105023
"Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)n1
",4.0285199999999985,0.7554186427069999,3.1660184584306226
"COc1cccc(C(=O)N2CCCN(C(=O)c3cccs3)CC2)n1
",2.14,0.858053646202,2.165077620043529
"CCOC(=O)CN(C)C(=O)c1csc(-c2cc(Br)cs2)n1
",3.2692,0.7246964529279999,2.5488205435090907
"O=C(Nc1ccc(-n2ccnc2)cc1)[C@H]1Cc2ccccc2O1
",2.8145,0.80397839384,2.563487866517626
"O=C(NCC[NH+]1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1ccco1
",0.9324,0.476387794211,3.44804686090198
"CN(Cc1nc(-c2ccccc2)cs1)[C@@H]1CCN(CC(F)(F)F)C1=O
",3.4051,0.794289232824,3.0400703510520444
"C[C@@H]1CCC[C@@H](C)C1NC(=O)Nc1ccn(CCS(C)(=O)=O)n1
",1.8739,0.8595938665180001,3.4443648069812784
"Cc1cc(=O)c(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)c[nH]1
",4.04092,0.869271102702,2.501827862303859
"COCCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)N[C@H]1CCCC[C@@H]1C
",3.1802,0.743594223231,3.7870641215212935
"Cc1ccccc1[C@@H](C)NC(=O)N(C)CCc1ccc(F)cc1
",4.0792199999999985,0.853072212774,2.352549093893192
"CC[NH+]1CCC(N(C)C(=O)c2ccc(S(=O)(=O)NC)o2)CC1
",-0.6731,0.7822571156389999,3.830065664879065
"CO/C([O-])=C1/C(C)=NC(=S)N[C@H]1c1cnc(-c2ccccn2)s1
",1.8135,0.67947017743,4.056022962236386
"COc1ccccc1CN(C)C(=O)[C@H]1C=C(Cn2nc(C)cc2C)N=N1
",2.88544,0.795106225643,3.450212855430438
"Cc1nc2ccccc2c(=O)n1/N=C\c1cccs1
",2.64862,0.669013052817,2.294789642825217
"CCS(=O)(=O)N[C@H](c1cccs1)C(C)(C)C
",2.7746,0.900333196799,3.0235944034105486
"C=CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(N)(=O)=O)ccc21
",2.887,0.498302998257,2.7346735621894407
"C[C@H](CCO)CNC(=O)N[C@H](c1ccc(Br)cc1)C1CCC1
",3.608,0.670306331601,3.011888221855344
"CN1CCN(C(=O)CCCN2CCCC2=O)C[C@]12CCNC(=O)CC2
",0.2019,0.805888070523,3.711100064905933
"C[C@H]1C[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",2.1006,0.895551484901,2.9194780284258464
"COc1ccc(C[C@H]([NH3+])c2cscc2Br)cc1OC
",3.0535,0.896566546396,3.446426905590465
"C[C@H]1C[C@@H]1C(=O)N1CCC(O)(Cn2ccc3nc(-c4ccncc4)ccc32)CC1
",3.1078,0.7335872690880001,3.4194433780098032
"Cc1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1
",3.21122,0.889739610067,2.130605860597722
"O=C([O-])[C@H](Cc1cccc(F)c1)CC1CC1
",1.5344,0.76325955609,2.949723224589368
"CN(Cc1ccc(OC(F)F)cc1)C(=O)Cc1nn(C)c(=O)c2ccccc12
",2.736,0.649181104591,2.2738927517632543
"O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCc1cccs1
",3.9138,0.542819933829,2.243629489463661
"CSc1oc(C2CC2)nc1C(=O)NC(C)(C)C
",2.8022,0.8373413716470001,2.9594358126097866
"COC(=O)[C@@H](Nc1ncnc2sc(C)cc12)C(C)(C)C
",2.99932,0.8722141794689999,3.1319445073364367
"Cc1ccc(C(=O)N2CCC[C@@H]2C(C)C)c(F)c1
",3.3947199999999995,0.7708277881219999,2.499667005545497
"COC(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
",1.4603,0.906383062668,3.54841846456951
"CCN(Cc1cccc(NC(=O)C2C[C@H](C)O[C@H](C)C2)c1)C(C)=O
",3.1971,0.887266499208,3.211045239535028
"O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCC(F)(F)F
",3.1721,0.6320284286519999,2.612374390528481
"CC(=O)c1ccccc1NC(=O)CNc1ccc(Br)cc1
",3.7023,0.7885794463439999,1.7231051588937092
"CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(C)cc2)n2ncnc2N1
",3.19182,0.739346701941,2.913088796070989
"CS(=O)(=O)/N=C(\[O-])c1ccc(=O)n(Cc2ccccc2)n1
",-0.6419,0.5751903297150001,2.703133540856573
"Cc1ccc(Cl)cc1NC(=O)C[NH2+]C[C@@H](c1ccccc1)[NH+](C)C
",1.0361200000000002,0.697819200871,3.9131427635431306
"COc1cc2c(cc1NC(=O)NCCNS(C)(=O)=O)oc1ccccc12
",2.2653,0.572197377267,2.2433177929410064
"CCc1[nH]nc2c1[C@]1(CCO[C@@H]1C)C(C#N)=C(N)O2
",1.10498,0.798143274956,4.7141370318641345
"COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@H]2C[C@H](C)OC2=O)CC1
",1.1211,0.515588710205,3.200645120363835
"CCN(C(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1)[C@H]1CCCC[C@H]1C
",3.47042,0.781146028212,3.5411684148046567
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Br)C1
",2.2633,0.83087462647,3.933599983669523
"Cc1ccc([C@H](CNC(=O)C2CCN(c3ncccn3)CC2)[NH+](C)C)cc1
",1.00342,0.8099638521699999,3.372851210579558
"CCN(C[C@H]1COc2ccccc2O1)C(=O)[C@H](C)NC(=O)c1ccco1
",2.0864,0.858706156146,3.093364324480905
"CSCC[C@H](C)NC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",3.7636,0.7336942915770001,2.970198433150252
"CNC(=O)[C@@H]1CCC[NH+]1CC(C)(C)CCC#N
",0.10968,0.733083994622,5.044250860950724
"Cc1ccc(S(=O)(=O)[N-]c2cnn(CC[NH+](C)C)c2)cc1C
",1.03854,0.8755174285840001,4.193358741802141
"Cc1ccc(OCCCSc2nccn2C)cc1C
",3.5981400000000003,0.580711912998,2.0780335589091337
"CNC(=O)C(=O)Nc1cc(Br)ccc1N1CCOCC1
",0.9702,0.7974912437980001,2.154037773413416
"CCn1cc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c2cc(OC)ccc21
",5.0331,0.36783716675,2.8952502618843514
"COc1cccc(C[NH+]2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1
",2.0623,0.7147840547859999,3.926378187065237
"C=CCN(CC(=O)[O-])C(=O)N1CC[C@@H](C(=O)OC)C1
",-1.1608,0.4885206935,3.439035272362428
"C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)c1
",4.81102,0.411156928132,2.935999595923992
"Cc1cc(C(=O)N(C)C(c2ccccc2)c2ccccc2)c(C)o1
",4.75804,0.663904907748,2.107152034759249
"CSc1ncccc1C(=O)Nc1nc[nH]n1
",1.1739,0.789914837133,2.9452250639770945
"COCCCNC(=O)C1CCN(C(=O)NCc2ccc(C)cc2)CC1
",2.0693200000000003,0.745228143872,1.9139656457107712
"CS(=O)(=O)[C@H]1CCC[C@H](SCCCO)C1
",1.4578,0.760202008476,3.6074087022619103
"O=C1C[C@H](c2cc3c(cc2Br)OCO3)c2ccc3ccccc3c2N1
",4.8051,0.614481480818,2.93217938612656
"Cc1cccc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)c1
",1.4272200000000002,0.85860171737,2.8333975738343504
"CCOC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
",3.489,0.719125914728,3.3329917930102564
"CC(C)c1ccc(O[C@H](C)C(=O)NCc2ccco2)cc1
",3.4867,0.86492378176,2.325581111168999
"C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
",-0.2336,0.688552028679,3.309907622047782
"[NH3+]C[C@H]1CC[C@@H](C(=O)NCCC2CCCC2)O1
",0.4724,0.7497987914509999,3.742774504388033
"C#CCN1CCN(CC(=O)NCc2cccc(Cl)c2)CC1
",1.207,0.840799443803,2.0530728512014007
"COCc1cc(C(=O)N[C@@H](C)c2ccccc2Oc2ccccc2)no1
",4.1043,0.6666872039549999,2.557491329613788
"Cc1nn(C)c(Sc2nc3cc(Cl)ccc3s2)c1[N+](=O)[O-]
",4.0510199999999985,0.511472857777,2.669258209291586
"Clc1cccc(-c2nc(Br)n[nH]2)c1
",2.8876,0.847533612229,2.5366218705909467
"Cc1[nH+]ccn1C[C@H](C)C[NH2+][C@@H]1CN(Cc2ccccc2)C(C)(C)C1
",1.86322,0.8248670600620001,4.893628878139512
"CCCn1nnnc1CNc1ccccc1OC
",1.7038,0.848006866288,2.069932585755227
"O=C([O-])CCc1cc(Cl)cs1
",1.084,0.7237550896439999,3.4105187978356906
"CCCC1CCC([NH2+][C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)CC1
",1.8032,0.7753709465199999,5.415606682992866
"CC[C@H](Oc1ccccc1F)C(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
",3.199,0.699137449842,3.0237914046542484
"CNC(=O)CCc1cc(C)nc(C2CCN(c3cnccn3)CC2)c1
",2.24262,0.906644419678,2.5538012361766427
"CC(C)c1nc(C[NH2+][C@@H]2C[C@H]3CCCc4cccc2c43)cs1
",3.8948,0.881485312825,4.191134998337058
"CC(C)[C@@H](NC(=O)[C@@H]1CCCCC[C@H]1[NH3+])C(=O)[O-]
",-0.9321,0.666959226286,4.275835990907553
"O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2c(c1)OCO2
",3.1699,0.629210342369,2.1215628512014
"COCCOC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
",2.4431,0.505610377998,1.9731890523655409
"Cc1nn(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c(C#N)c1C
",2.46922,0.889371771556,2.8034110219214803
"O=C1N[C@H](c2ccccc2F)C(C(=O)c2cccs2)=C1O
",2.7531,0.8522254098919999,2.8658134449369257
"C[C@@H](CCCl)S(=O)(=O)c1ccc(C#N)cc1
",2.34938,0.7790479406380001,2.7975291849081216
"CCCC[C@@H](C(=O)[O-])[C@H](O)c1cncn1C(C)C
",1.0537,0.7982917065109999,3.9366496632960617
"O=C(Nc1ccccc1SCc1ccsc1)c1cccc(F)c1
",5.4318,0.606526638525,2.002268131182788
"O=C([O-])c1cc(Br)cnc1S
",0.4963,0.732716320742,3.610640124095639
"Cc1cc(C)c(OC(=O)c2cccc(C#N)c2)c([N+](=O)[O-])c1
",3.30252,0.368167458539,2.214759511032911
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1
",3.3560000000000003,0.44710855598,2.026780809109834
"COCc1nc(C[NH+]2CCC(c3ccc(C(F)(F)F)cc3)CC2)cs1
",3.2708,0.85873949098,3.518898690131138
"COc1cc2c(cc1OC)C[NH+](C[C@@H](O)COc1ccccc1)CC2
",1.0847,0.7999012555570001,3.789476819634636
"CCN1CCO[C@H](c2noc([C@@H](C)C(=O)C(F)(F)F)n2)C1
",1.6977,0.849821761659,3.6896042241330793
"CC1CC[NH+]([C@@H](CN[C@H](C)c2nccs2)c2ccccc2)CC1
",2.8498,0.8465854372939999,4.261460821414604
"CC[NH+](CC(=O)NCC#N)CC(=O)NC(C)(C)C
",-1.55432,0.532028302841,4.2950222612320585
"COc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)c(OC)c1
",3.3106,0.402938739484,2.7983329288612757
"CC(C)Cn1ncc(C(=O)N(C)[C@@H]2CCc3ccccc3C2)c1C1CC1
",4.046,0.7854472884129999,3.017253108328225
"O=C(NC[C@@H](O)c1ccco1)c1cccc(F)c1
",1.8821,0.8747057428299999,2.417389990123944
"CC(C)(O)CC[NH+]1CCc2n[nH]cc2C1
",-0.4883,0.655231954374,5.304441684228769
"C[C@H]1C[C@H]1c1ccc(CN(C(=O)c2csnn2)C2CC2)o1
",3.0593,0.84156128643,3.4717489300961613
"C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sccc2c1=O
",3.76654,0.273609595251,2.6921224275344877
"CC(C)COc1nc(Nc2ccccc2)ccc1N
",3.4422,0.8429191099529999,2.0417207383963127
"CCn1cc(C(=O)N2CC=C(c3cccc(C)c3)CC2)cn1
",3.14092,0.8604080683349999,2.3463101703735703
"C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1
",2.0702,0.751513741241,3.926630056291161
"CC(C)Oc1cccnc1C(=O)NC[C@H](C)c1nc(-c2ccccc2)no1
",3.4523,0.6740280955689999,2.797743118671466
"Cc1nc2cc(NC(=O)CCn3cc[nH+]c3C(C)C)ccc2n1C
",2.64952,0.7803113614239999,3.2605609325778486
"N#CCSc1nnnn1-c1ccc(C(=O)[O-])cc1
",-0.35852,0.715646776686,2.8132778694308294
"Cc1cc(=O)c(C(=O)NCCCC[NH+]2CCN(c3ccccc3)CC2)c[nH]1
",0.59842,0.637989093472,3.438040163021453
"C[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)c1ccc(-n2cccn2)cc1
",2.9164,0.8838471017730001,2.703627251607287
"C[C@H](CNC(=O)N1Cc2ccccc2N(C)C[C@H]1C)Cn1cccn1
",2.5693,0.927750995978,3.3520527134591216
"CCc1cccc(NC(=O)[C@H](C)[S@](=O)Cc2ccccc2F)c1
",3.664,0.8531672394679999,2.8957237698933653
"Cc1noc(COc2ccc(NCc3cn4ccccc4[nH+]3)cc2)n1
",2.63592,0.583508274666,3.2622882424136503
"CCn1c([C@@H](C)[NH2+][C@@H](C)c2ccc(OC)c(F)c2)nc2ccccc21
",3.5895,0.725389898035,3.5844791273269445
"[NH3+]C[C@@H]1CC[C@H](C(=O)OCc2ccccc2Cl)O1
",1.1727,0.84616676066,3.5747425931603165
"COC[C@@H](C)NC(=O)Nc1ccccc1OC1CCCC1
",3.1644,0.834466969647,2.487980537505374
"CC(C)C(=O)Nc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)cc1Cl
",1.8951,0.851087403942,3.2926908050304298
"O=C(CNC(=O)N1CCN(c2ncccn2)CC1)Nc1cccc(C(F)(F)F)c1
",1.9657,0.811851027031,2.2153699871872683
"C[C@H]1C[C@@H](NC(=O)c2ccccc2C#N)CC[NH+]1Cc1ccccc1
",1.92408,0.902772822704,4.020624685707668
"CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)C1CCCC1
",4.651,0.6645878589850001,2.8164201902427823
"COc1cc(C)c(C)cc1S(=O)(=O)/N=c1/cc(C)cc[nH]1
",2.23816,0.947285504893,2.910820948367393
"COc1ccc(NC(=O)NNC(=O)[C@H]2CC(c3cccnc3)=NO2)cc1
",1.4361,0.725512809525,2.7717374834599418
"CC(=O)N[C@H]1[C@@H](OCc2ccccc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O
",-0.1997,0.607752015756,3.4666524932852534
"Nc1c2c(nc[n+]1CCCO)Oc1c(ccc3ccccc13)[C@@H]2c1ccccc1Cl
",4.4262,0.405295040393,3.31695535299442
"CC(=O)N(c1nc(COc2ccc(S(C)(=O)=O)cc2)cs1)c1c(C)cc(C)cc1C
",4.73546,0.524757752552,2.463643075890161
"Cc1nc(NCCNC(=O)c2ccccc2Cl)cc(N2CCOCC2)n1
",2.11692,0.7556705153859999,2.2227993356175078
"CCCc1nnc(NC(=O)/C=C/c2ccc(-n3ccnc3)cc2)s1
",3.3282,0.686619942564,2.4211877490449645
"O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)Nc1ccc(F)cc1
",4.204,0.411172514039,2.2250269563292946
"COCC[C@@H]1CN(C(C)C)C(=O)C1(c1ccccc1)c1ccccc1
",3.876,0.77469434207,2.97492288781106
"CC(C)(C)c1csc(C[C@]2(CO)CCOC2)n1
",2.3821,0.901948298046,3.4463676887664616
"Brc1ccc(OCc2nnc3n2N[C@H]([C@@H]2C=c4ccccc4=[NH+]2)S3)cc1
",0.158,0.634864399577,4.367060717277298
"Cn1cccc1/C([O-])=C(\C#N)C(=O)Nc1ccc(SC(F)F)cc1
",2.57348,0.388797199762,3.0209446921019056
"COc1cccc(C2=C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4OC)CC3)N=N2)c1
",2.8637,0.739061615952,3.071461225688568
"CCCC[C@H]1C=CCN1C(=O)c1c(O)cccc1O
",2.6686,0.815892119171,3.2452527401332816
"C=CCC[C@H](C)OC(=O)[C@@H]1CNC(=O)C1
",1.0204,0.552957609825,3.5999385334063767
"C[C@H]1C[C@@H](NC(=O)Cn2c(=O)cnc3ccccc32)CN1c1ccccc1
",2.1801,0.774930500762,2.99128793582856
"CNC(=O)[C@@H](C)Nc1nc2ccc(Cl)cn2n1
",0.9291,0.866413573036,3.0682527951494407
"CCc1nc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)c[nH]1
",3.5996,0.893892717705,2.9505273444672455
"COc1ccccc1N1CCN(C(=O)Cn2ncc3cccn3c2=O)CC1
",0.8534,0.694499077687,2.4372898671634657
"CCC(CC)(CS)C[NH+](C)Cc1ccccn1
",1.8325,0.7140841708140001,4.291743138848294
"O=C(N/N=C/c1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",2.286,0.609817680801,2.1933924953045536
"CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccccc1)=N2
",3.3080000000000003,0.7342904106999999,3.7741808171854014
"O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",3.6902,0.825428156251,2.26484062116897
"COc1ccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1
",1.999,0.932494728782,1.6963236088743656
"NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
",1.9492,0.912518374012,2.5351983138076783
"CCn1cc(C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)cn1
",1.0194,0.871425647411,3.3633498608462062
"CCn1nc(C)c(NC(=O)NCc2ccnc3ccccc23)c1C
",3.38974,0.757663614,2.1822531659809687
"CC[C@H]([NH2+]CCc1coc(-c2ccc(F)cc2)n1)c1cnn(C)c1
",2.4714,0.723729696673,3.775169988621752
"COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2ccc(OC)nc2)cc1
",2.6098,0.7674526905940001,2.8568006303905165
"Cc1cc(NCCc2cccc(C(=O)N(C)C)c2)ccc1[N+](=O)[O-]
",3.25962,0.641835457102,2.0474572795144947
"C[C@@H](Oc1ccccc1-c1ccccc1)C(=O)N[C@@H]1CCCOC1
",3.4161,0.8975677787080001,2.6690771786568033
"Cc1ccc2c(c1)CCCN2C(=O)Cc1ccc(Cl)cc1
",4.1703199999999985,0.783050532281,1.8701351588937083
"COCC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1
",1.5965,0.856203731056,1.7840442363076363
"C[C@H](C[C@H]1CCCO1)[NH2+][C@@H](c1ccc(Cl)cc1)[C@@H]1CN(C)CCO1
",2.2327,0.8540858000020001,4.378594616013803
"C/C(=C/C(=O)N[C@H](C)c1ccccc1)NNC(=O)c1ccccc1Br
",3.4647,0.501059628107,2.5976817796234735
"O=C(c1ccccc1)N(CCS(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1
",0.6703,0.80235667193,3.117190720232892
"C[C@@H]1C[C@@H]1C(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",3.5341,0.754098686892,3.0763585133745552
"C[C@H](O)CCN(C)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1
",2.9837,0.732381170846,2.519318482920177
"O=C(Cc1c2cccccc-2[nH]c1=O)NC(c1ccccc1)c1ccccc1
",3.928,0.5418453132859999,2.149063266989117
"CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1Br
",4.8762,0.591914613895,2.053648188605404
"O=C(/C=C/Sc1ncccn1)c1ccccc1
",2.9653,0.35418154589,2.3229656587636343
"O=C(C[C@@H]1C[NH2+]CCO1)NC[C@@H](O)C1CC1
",-1.7742,0.554060337994,4.489593289575557
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)CC1
",2.1652,0.890110721601,3.0554004353450708
"COc1ccc(NC(=O)C(=O)NCc2cccc(Cn3cncn3)c2)c(Cl)c1
",2.2433,0.620778765018,2.200260813893431
"CNC(=O)CC1CCN(C(=O)N[C@@H](C)CSC)CC1
",1.2956,0.810052458791,2.9288582274616264
"CC(C)C[NH+](C[C@@H]1C(=O)C[C@H](C)C[C@H]1C)C1CCCC1
",2.7212,0.817428771224,4.962394542653896
"OCC[NH+](Cc1cccc(C(F)(F)F)c1)C1CC1
",1.245,0.8275755302310001,4.0162927512283835
"CC(C)[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCC[C@@H](C)C1
",4.5199,0.6420884246140001,3.1980864387340957
"C=CCCCN(C)C(=O)C(=O)Nc1cccc([S@](C)=O)c1
",1.7871,0.498351106076,3.1392268532948484
"CCN(CC)C(=O)CSc1nc2c(cc1C#N)CCCCC2
",3.18268,0.609063945221,2.4851347715788155
"CCNC(=O)c1ccc2c([O-])n(Cc3ccco3)c(=S)nc2c1
",2.2303900000000003,0.744520402313,2.7990126723821174
"C[C@H](O)C[C@@H]1CCC[NH+]1Cc1nc(-c2ccccc2)cs1
",2.1283,0.891113257895,4.409192259118302
"O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1
",2.7494,0.462325659833,2.1544120682040653
"CS[C@@H](C)C(=O)Nc1[nH]nc(C2CC2)c1C
",2.28552,0.848757460933,3.485821492600428
"Cc1noc(C)c1[C@H](C)CNCc1ccn(-c2ccccc2)n1
",3.3704400000000003,0.743675229428,2.9365183683687164
"C[C@H](Oc1ccccc1C(F)(F)F)C(=O)NNC(=O)NCC(F)(F)F
",2.3654,0.5605643441,2.832587174228868
"CCCn1cc([C@H](NC)C(C)(C)[NH+](C)C)cn1
",0.4767,0.7724697412270001,4.217726575836839
"CC[C@@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C)c1ccsc1
",2.3407,0.893238260369,5.113714264213551
"N#C[C@@H](C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(F)cn1
",3.76378,0.784003854557,2.932821789135101
"COc1ccc(/C=N/NC(=O)COc2ccc(C)cc2)cc1C
",2.84114,0.654228240313,1.8643312522637745
"Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C#N)CC2=O)c1
",2.8583,0.938130467309,2.435375920158247
"CCN(C(=O)C1C[C@@H](C)O[C@H](C)C1)c1ccncc1
",2.6381,0.837827322763,3.3009988375775765
"Cc1cc(Br)ccc1N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
",3.37402,0.6226648744609999,2.262897400153705
"CC[C@@H](c1ccccc1)[S@@](=O)CCOc1ccc2c(c1)CCC(=O)N2
",3.8501,0.792866156302,3.3644864350192516
"C[C@@H]1OCC[C@@H]1C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
",2.6104,0.900955038814,3.2959846218324387
"O=C(COc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
",3.5142,0.5378747557410001,2.073034318963593
"COc1ccc(-c2cc3c(N4CCC([NH+]5CCCCC5)CC4)nccn3n2)cc1OC
",2.4511,0.684318501135,3.4888054787503258
"O=C1C[C@@H]([NH+]2C[C@H](O)[C@H](O)C2)C(=O)N1
",-3.9782,0.320786726876,5.576066988456991
"CCCNC(=O)N[C@@H](CC(C)C)C[NH+](C)C
",0.2548,0.5907695962699999,3.853071326487472
"O[C@@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1ccc(N2CCCCC2)cc1
",2.3986,0.907217835902,3.580766675638695
"CCOCc1ccc(C(=O)N2CCC[C@H]2c2nc(NC)c3c([nH+]2)CN(C(C)=O)CC3)cc1
",2.3558,0.74866246765,3.7212928775587435
"COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1
",1.3433,0.899322124178,2.723126545243016
"Cc1ccccc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O
",3.74572,0.658383678239,2.116237501107351
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)C[C@H]1OCCc2ccccc21
",2.3964,0.885491874329,4.1743320729929385
"COc1cc(CN2CCOC[C@H]2C#N)c([N+](=O)[O-])cc1OC
",1.33638,0.604187912055,3.0881381557227616
"CCC[C@H](C)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1
",3.3186,0.752875436103,3.324852971817153
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
",3.3606199999999995,0.6643573468,2.6316207280101267
"Cc1cc(C)cc(OCC(=O)N/N=C\c2ccc(Cl)cc2)c1
",3.4859400000000003,0.662881367005,1.9297655408095868
"COC(=O)Cc1ccc(CNc2cccc([S@](C)=O)c2)s1
",2.8131,0.8252451144320001,2.9706382167752565
"CCC[C@H](CC)n1c(CCCl)nc2cccnc21
",3.9638,0.714834069032,3.064124831752902
"Cc1cc(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)no1
",1.70232,0.909192277426,3.1556829693878115
"CC(C)(C)[C@H](O)C[NH2+]C[C@H](O)C(C)(C)C
",0.3638,0.652340189186,4.664031155484364
"[NH3+]CCOCC(=O)N1CCN(c2cccc[nH+]2)CC1
",-1.5922,0.692132169336,3.922271600867175
"C[C@H]1CN(c2ccc(N)c(OC(C)(C)C)n2)C[C@@H]1C
",2.9333,0.8830542526430001,3.392872038294728
"[NH-]S(=O)(=O)c1ccc2nccnc2[nH+]1
",0.1848,0.687052161519,4.450168159656637
"CCOc1ccc2nc3sc(C(C)=O)c(N)c3cc2c1
",3.633,0.7271641449259999,2.278892993193635
"CC[C@@H](C(=O)Nc1cc(C)on1)[NH+]1CCC(C(=O)N(C)C)CC1
",0.08322,0.826208071942,4.202040646090994
"O=C(NCCOCC(F)(F)F)Nc1ccc(Cl)cc1
",3.0404,0.811406909888,1.937514623997892
"Cc1ccc(NC(=O)CCCc2ccccc2)cc1O
",3.66202,0.8465818105220001,1.6373352285898175
"Cc1nc([C@H](N[C@H](C)Cc2ccc(Cl)cc2)c2ccccc2)n[nH]1
",4.07672,0.6843280167550001,3.0008267820968424
"COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cccc(OC)c1O
",3.9314,0.601364210355,2.4094536985088184
"C/C=C/C=C/C(=O)NCc1cc(F)cc(Br)c1
",3.3367,0.657930114573,2.496815845343012
"C[C@H](NC(=O)NCc1ccccc1CO)[C@H](C)N1CCOCC1
",1.0873,0.7428670643340001,3.04422979430165
"COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.4627,0.46118629611,3.3923076055742096
"Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)C(C)C)C(C)(C)C)cc1
",4.84442,0.614865200727,3.101658177236689
"O[C@H](c1ccc(Cl)cc1)c1ccccc1Cl
",4.0751,0.822985166623,2.0923715462676924
"CCn1cc(CNC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cn1
",-0.1485,0.781817969902,3.6650262689593216
"CC(C)(C(=O)N1CCC(CC(N)=O)CC1)c1ccc(Cl)cc1
",2.7316,0.921374558034,2.2043587418021406
"O=C([O-])[C@@H](Cc1cccc(F)c1)[C@H]1CCOC2(CCC2)C1
",2.0836,0.8567699432529999,4.119957085761282
"O=C(Nc1ccc(Br)cc1O)[C@@H]1C[C@@H]1[N+](=O)[O-]
",1.7584,0.508984833421,3.2167542054323297
"COc1cc(Cl)c(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cc1Cl
",2.1717,0.8982084342219999,4.2302892025856735
"Cc1nc(CNC(=O)[C@H]2CC(c3cc(F)ccc3F)=NO2)oc1C
",2.3790400000000003,0.931129515408,3.1388575741057023
"CCOC(C[NH2+][C@H]1CCCc2cc(O)ccc21)OCC
",1.7321,0.7537023723720001,3.937259352140755
"COC(=O)C1(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CCCC1
",1.9961,0.498827204522,2.474136971023197
"Cc1csc(-c2cccc(NC(=O)C3C[C@H](C)O[C@@H](C)C3)c2)n1
",4.2606199999999985,0.8774475775020001,3.068241155248395
"CNS(=O)(=O)c1cc(C(=O)N(C)CC2=NC(=O)[C@H]3SC=CC3=N2)ccc1Cl
",1.3289,0.7720278017640001,3.816915103443451
"CNc1ncnc2c1[nH]c1ccccc12
",2.1528,0.631741565735,2.2345425593633568
"Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1
",3.56954,0.642910993814,2.6580480353013844
"CCc1ccc(OCC(=O)Nc2nn3c(-c4ccc(C)c(F)c4)nnc3s2)cc1
",3.88022,0.503871331788,2.3221729845425423
"CC(C)c1ocnc1C[NH+]1CCC(OC2CCCCC2)CC1
",2.6946,0.904996970036,4.056032011032911
"Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C)C(=O)C1(C)C
",2.5417400000000003,0.868707400271,2.5707600767172902
"CCc1noc(CN(C)C(=O)NCC(C)(C)[NH+]2C[C@H](C)C[C@@H](C)C2)n1
",1.1128,0.814707830563,4.513071842259071
"Cc1ccc2nnc(C(=O)NCc3ccco3)nc2c1
",1.85622,0.7888125370469999,2.3341274664789715
"Nc1ccc(F)cc1OCCSc1ccccc1
",3.579,0.496043745636,1.9081802188913224
"O=S(=O)(Cc1cccc(Cl)c1)N1CCCc2ccccc21
",3.6226,0.843227867672,2.028932081970632
"Cn1ccc2c(/C([O-])=N/S(=O)(=O)c3ccc(F)cc3)cccc21
",1.8132,0.546309020142,2.6808842441276792
"CCOc1ccc2c(Nc3ccc(C(=O)OC)cc3)cc[nH+]c2c1
",3.5828,0.711067437801,2.8703284561639313
"O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
",2.6911,0.7217491456540001,2.358177684109835
"Cc1cccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1
",3.59262,0.66593436949,1.9836877746381811
"C=CCCC[C@H](C)[NH+]1CCN(C(=O)Cc2c(C)noc2C)CC1
",1.30584,0.615481497004,4.1913421227393455
"CC(C)[NH+]1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2C(N)=O)CC1
",0.2639,0.7054425755589999,3.2252306177084664
"O=C(Cn1nnc(-c2ccccc2)n1)N(Cc1ccccc1F)C1CC1
",2.6704,0.682196699684,2.182948258694429
"CCc1nn(CC(=O)NCCCn2ccnc2)c(=O)c2cc3sc(C)cc3n12
",1.98452,0.485045511589,2.852631006201125
"CN[C@]1(C#N)CCC[C@@H]([NH+]2CC[C@@H](C)C[C@H]2C)C1
",1.11408,0.78075216625,5.551723311138497
"CC[NH2+][C@@H](c1ccn(Cc2ccncc2Cl)c1)C(C)C
",2.8652,0.866153192369,4.0118919432338735
"C[NH2+]Cc1ccccc1OCc1cccc(C)c1
",2.26722,0.856613358922,2.543060988122092
"COc1ccccc1[C@@H]1CN(C(=O)c2c[nH]c(=O)cn2)[C@@H]2C3CC[NH+](CC3)[C@H]12
",0.0638,0.810055529011,5.2914499537200586
"Cc1cccc(C)c1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)CCCC2=N1
",5.97132,0.568544131657,3.4170784154566096
"C[NH2+][C@]1(CO)CC[C@H](Sc2cccc(Br)c2)C1
",2.018,0.895762963689,4.484790242221627
"C[C@@H](c1cccs1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
",4.0831,0.7379917050570001,3.0628796848073687
"CC(C)COc1ccc(C(=O)NCC2(C(N)=O)CCOCC2)cn1
",1.1283,0.787210721632,2.618828900430892
"COCCNC(=O)C(=O)N/N=C\c1ccc(C(C)(C)C)cc1
",1.1968,0.37567656579,2.1256618187252183
"C[C@H](Sc1ccccc1Cl)C(=O)Nc1nccs1
",3.9158,0.8411326412000001,2.543466008223492
"ClCCc1ccc(Nc2ccncc2Cl)cc1
",4.2599,0.8030393467679999,2.0369187011498173
"C[C@H](NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1)c1ccc2c(c1)OCO2
",4.3543,0.379124935723,3.024857910407716
"CN(Cc1nc[nH]n1)C(=O)c1cn(C2C[NH2+]C2)nn1
",-2.2135,0.689131540725,4.204359199934774
"CC(=O)C1=C([O-])C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccc(Cl)cc1
",-0.6943,0.7832418435609999,4.024654526876222
"CC(=O)N1c2ccccc2N(C(C)=O)[C@H]2C=C([N+](=O)[O-])C=C[C@@H]21
",1.8736,0.588812607212,3.7993933784098495
"CC[C@H](CCO)C[NH2+][C@@H](C)c1cc(C)sc1C
",2.39794,0.772326560766,4.398710058275139
"O[C@H]1CCCC[C@H]1[NH+]1CC[C@@H](Cc2ccccc2)C1
",1.4374,0.8529474814560001,4.452574444033731
"CC(C)c1nncn1CCNC(=O)[C@@H](C)c1cccs1
",2.3829,0.889475473993,3.154632053123982
"CC1CC[NH+](c2ccc(Nc3cc(-n4ccnc4)ncn3)cc2)CC1
",2.3522,0.7690621802959999,3.671498221623628
"CCOC(=O)C1CCN(C(=O)CC[C@@H](C)O)CC1
",0.9491,0.7555071021240001,2.4995341954984003
"CC[C@@H]1CCCCN1C(=O)CN1CCN(c2ccccc2OC)C1=O
",2.7283,0.820356554364,2.6812362139215704
"O=C(Nc1cc(C(F)(F)F)ccc1C(=O)[O-])c1ccon1
",1.3092,0.931924377393,2.77382175808399
"COc1ccc(OC)c(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1
",3.46978,0.6749033179180001,2.9001196705701293
"O=C(CCc1cccnc1)Nc1cccc(F)c1C(=O)[O-]
",1.1555,0.905420238867,2.3464449242131344
"C[NH+](CC(=O)N(Cc1cccc(F)c1)C1CC1)[C@H]1CCSC1
",1.3369,0.863832598708,4.117230454292393
"Cc1cc(O)c(C(C)C)cc1NC(=O)COc1ccc(C(N)=O)cc1
",2.94042,0.696058430377,2.013697616267141
"C[C@H]1COCCN1C(=O)[C@H]1CCCN1C(=O)C1CC1
",0.6347,0.750050924238,2.9804447011479684
"C[C@H](NC(=O)N1[C@H](C)CCC[C@H]1C)c1noc(-c2ccc(Cl)cc2)n1
",4.4235,0.838980225921,3.371264410982393
"Cc1nc(C)c(C(=O)Nc2cn(C)nc2-c2ccccc2)o1
",2.94424,0.7987762978149999,2.410680429147055
"Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1N
",2.10222,0.452078126191,2.5425300925807104
"CSc1ccc(NC(=O)N(C[C@@H](C)O)C(C)C)cc1Cl
",3.685,0.792349893781,2.9026432494748033
"OCC[NH+](Cc1cccnc1)[C@@H]1CCC[C@H](C2CC2)C1
",1.4276,0.8324271041689999,4.518789841739439
"C[C@@H]1C(=O)NC(C)(C)C(=O)N1CC1C(C)(C)C1(C)C
",1.7941,0.834089268933,3.5400099522507507
"Cc1cc(C[NH2+][C@@H](C)c2ccc(N(C)C)cc2)c(C)o1
",2.78704,0.902932562934,3.649962922254853
"COc1ccccc1CNC(=O)[C@H](C)Sc1ccsc1[N+](=O)[O-]
",3.4619,0.458641542,2.8882048631239616
"Cc1ncccc1NC(=O)NC1(CC(=O)[O-])CCCCC1
",1.3544200000000002,0.8844411300630001,2.868918978971936
"Cc1nccn1-c1ccc([C@H](C)[NH2+]C[C@@H]2CCCS2(=O)=O)cc1
",1.38232,0.907668512545,4.260328965899284
"CCCn1c(N)c([C@@H](c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
",2.449,0.575012457835,2.8202000901308977
"CC(=O)Nc1ccc(Cl)cc1NCc1noc(-c2ccsc2)n1
",4.022,0.701417046783,2.4328649477990094
"C[C@H]1[C@H](c2ccccc2)CCN1Cc1cnc2ncccn12
",3.1073,0.7340291387160001,3.374439650703924
"COc1ccc(C[C@@H](C)CNC(=O)[C@H]2CCCN(C(N)=O)C2)cc1
",1.7807,0.8380619839210001,2.7946900177580005
"Cc1ccc(C)c(S(=O)(=O)Nc2cc(Cl)ccc2F)c1
",3.89674,0.903243547433,1.8270516928273344
"CC[C@](C)([NH3+])C(=O)NCc1cc(OC)ccc1OC
",0.7306,0.811247020286,3.0730787112764557
"O=C(Nc1cccnc1N1CCSCC1)[C@H]1C[C@H]1[N+](=O)[O-]
",1.2385,0.6726984468449999,3.426271511582472
"CC(C)C[NH+]1CCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CC1
",-1.5071,0.573321188159,3.755358475995648
"O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1
",4.1988,0.305357117876,3.1092475021312453
"C[C@H]1CC[C@@H]([NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)C1
",1.1484,0.814156355199,4.896194822374177
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1nccs1
",2.3444,0.8974114617100001,3.7205576494658
"CCCC(=O)NCc1c(F)cccc1OC(F)F
",2.8434,0.8486100236130001,2.1431322234801407
"O=C1C[C@H](C(=O)Nc2ccc(F)c(Cl)c2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1
",3.3705,0.499397329634,3.043062533521804
"O=C(C=C1CCSCC1)NCc1ccc(Cn2cncn2)cc1
",2.396,0.856677699418,2.7611653385846933
"CCN1C(=O)[C@H]2C=CC=C[C@@H]2NC1=S
",0.8338,0.658207852535,3.983862678025872
"C[C@@H]1CC[NH+](C2CCCCCCC2)C[C@@H]1n1ccnc1
",2.4618,0.88004810484,4.7135785213240275
"C[C@H](CC#N)[NH+](C)Cc1ccc(Cl)o1
",1.24988,0.8278264100939999,4.9281962501217915
"CCNC(=O)Cn1c(-c2cccs2)noc1=O
",0.7009,0.884947577327,2.409435812609788
"O=C(COc1ccccc1F)OCC[NH+]1CCCC1
",0.4264,0.776658205504,3.448327824643398
"CCOc1ccccc1-c1nnc(SCc2cc(=O)c(O)co2)o1
",3.0864,0.6715793485089999,2.5263418340903527
"CCCn1cc(NC(=O)Nc2c(C)cccc2OC(F)F)cn1
",3.84692,0.821149904963,2.357976792204603
"N#Cc1ccccc1OCC(=O)c1ccc(-c2ccccc2)cc1
",4.48698,0.623826457006,1.739175661132874
"Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2CN2CCO[C@H](C#N)C2)c1
",3.7112,0.67701270408,3.001686683958092
"CC(C)COC1CCN(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CC1
",1.7188,0.794243597582,3.5110650763267715
"CC(C)(C)CC(C)(C)NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
",3.8539,0.744432405322,4.3087370036628565
"C[C@H](NC(=O)CNC(=O)c1ccsc1)c1cc2cc(Cl)ccc2o1
",3.7549,0.704418733111,2.7388103092985165
"Cc1ccc(C)c(S(=O)(=O)NC[C@H]2COc3ccccc3O2)c1
",2.42174,0.933163791691,2.5566932580943758
"COc1ccc(CNC(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)cc1
",4.4813,0.4912788335230001,1.9559467117832818
"CCN(Cc1ccnc(Cl)c1)Cc1cccc(C)n1
",3.46052,0.765946592774,2.260810481986056
"Cc1nnc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
",1.75592,0.631041029389,2.7280571600472783
"Cc1cc2n(n1)CCN(Cc1ncccc1C(=O)[O-])C2
",-0.03418,0.806244323672,3.0410558763630977
"CCOc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1
",2.9063,0.923789134092,2.5165920758598688
"C=C(Cl)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1
",3.93372,0.513686641523,2.331157524453124
"C[C@@H]1CN(c2ccccc2Cl)C(=O)CN1C(=O)Cn1ccc2ccccc21
",3.5586,0.6792625319939999,2.8014869748153224
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C(=O)N(C)C)c2)c1
",2.5575,0.662492436995,1.9231376615160087
"COCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N(C)CCn2cccn2)[C@H]3C1=O
",-0.2301,0.649077208841,5.1507661955827775
"C[C@@H](NC(=O)Nc1nnc(C2CC2)s1)c1ccc(F)cc1Cl
",4.0907,0.847584770034,2.7374264281061165
"COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc(C)cc(C)c3)CC2)cc1
",3.33472,0.820762648201,2.6219861177776242
"CC(C)CCNC(=O)C[C@H]1SC(N2CCCCC2)=NC1=O
",2.0227,0.847757712893,2.8387453875705635
"CCCN(C/C=C/c1ccccc1)C(=O)Cc1nc(C)sc1C
",4.25444,0.730072341841,2.516365808476792
"Cc1csc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
",3.0371200000000003,0.896849339075,2.6037741204138083
"CCC(CC)N(C)C(=O)c1cc(C)c(C#CCO)s1
",2.66092,0.8576057305429999,3.1230516584566437
"CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1Cl
",2.5812,0.778094921596,2.8482684098531816
"O=C(c1cc(Br)ccc1F)N1CCC(c2cc3ccccc3[nH]2)CC1
",5.0893,0.6126499801690001,2.2093993130997185
"COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(C)cc3)sc2C)cc1
",5.03714,0.546903027313,1.9918256556655844
"COC(=O)c1ccc(C(=O)N(C)[C@@H]2CCc3ccccc3C2)cc1
",3.1027,0.805219458338,2.4024709427826814
"CNC(=O)C1CCN(C(=O)Nc2cc(-c3ccccc3)nn2C(C)C)CC1
",3.1209,0.857624085942,2.327872318113325
"Cc1sc(-c2cnccn2)nc1-c1cccc(Cl)c1
",4.22892,0.679510423282,2.2522114610070343
"CC[C@]1(C)C[C@@](O)(c2ccc(Cl)c(OC)c2)CCO1
",3.5153,0.901823664631,3.3652342902961205
"NC(=O)N1CCC[C@H]1COC(=O)c1ccc(-n2ccnn2)cc1
",0.9672,0.8588750803630001,2.9191414452917943
"CCCN(C[C@@H]1CCCCO1)C(=O)NCc1cccc(NC(=O)N(C)C)c1
",3.2708,0.754184969516,2.758547453810012
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+][C@@H](C)c3cccc(F)c3)CC2)cc1
",1.29162,0.7741784364480001,3.1974620095346022
"COc1ccc(F)cc1NC(=O)C(=O)N1CCC[C@H]1c1ccc(C)s1
",3.50642,0.831095011192,2.7821501312718255
"CNC(=O)[C@H](C)CN(C)C(=O)c1cc(N2CCCC2=O)ccc1Cl
",1.9209,0.8859162297669999,2.820986762483342
"CC(C)CC(C)(C)CNC(=O)c1cccc(-n2cnnn2)c1
",2.4644,0.8887166181280001,2.440897884298989
"CNS(=O)(=O)Cc1ccccc1CNC(=O)c1c(-c2ccccc2)noc1C
",2.62922,0.633915758756,2.2632575933481545
"CC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
",2.4730000000000003,0.838975644387,1.9854313616823247
"C[C@H]1OCC[C@H]1C(=O)N1CCN(C(C)(C)/C(N)=N/O)CC1
",0.0806,0.342212867656,3.721294912392189
"CCN(CC)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
",3.1613,0.820712620291,2.1599575589091327
"Cc1ncccc1NC(=O)[C@](C)(N)C(F)(F)F
",1.60822,0.8410627259110001,3.1154979744382363
"CCSc1nnc(S[C@H](C)C(=O)N(C)Cc2ccccc2C)s1
",4.09772,0.663783211673,2.807551016970116
"O=C(CC1CCC1)Nc1c(F)cc(F)cc1-c1ccccc1
",4.7605,0.828107983468,1.9987283199659127
"Cc1sc(NC(=O)c2ccco2)c(C#N)c1C
",3.08192,0.874234525646,2.2594868764395746
"Cc1cc(C(=O)N2CC[NH2+]C[C@H]2C(=O)[O-])sc1Br
",-1.04328,0.7894743074989999,4.644001071479561
"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc(F)cc1Cl
",5.24644,0.635687745854,2.0594333356175056
"Cc1ncccc1NC(=O)N[C@H]1CCCC[C@H]1OC1CCCC1
",3.78192,0.86144164452,3.1188762060299906
"COc1ccc(-n2nc(C(=O)NCc3ccc(C(N)=O)o3)cc2C)cc1
",1.81122,0.7058041437279999,2.2455142102223533
"Nc1c(N2CCCC2)ncnc1N1CCC(C(=O)[O-])CC1
",-0.3747,0.839900569796,2.7243390050475544
"CCOC(=O)c1c(C)nsc1N[C@@]1(C)CCS(=O)(=O)C1
",1.61732,0.856478720123,3.480944507336437
"CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)c(OC)c2)NC3=O)cc1
",3.3254,0.673852111354,2.8165392694281763
"O=C1CC2(CCCC2)C(=O)N1C[C@@H](O)CN1C(=O)c2ccccc2C1=O
",0.9628,0.822907428449,3.365003808330828
"C[C@@H]1CCN(C(=O)c2c(-n3cccc3)sc3c2CCC3)C[C@H]1O
",2.8704,0.913110455772,3.405775496291968
"COC(=O)c1ccc(COCC[C@@H]2CCCC[NH2+]2)cc1
",1.4958,0.639639101224,3.5119896885919633
"Cc1ccc2nc3c(cc2c1)c(NC(=O)c1cccc([N+](=O)[O-])c1)nn3CC(C)C
",4.70942,0.3669042871980001,2.430914692078849
"CCCN1C(=O)CCc2cc(NC(=O)c3cnc(CC)s3)ccc21
",3.647,0.87749207278,2.405139591320335
"CCCOc1nc(Sc2ccc(F)cc2F)ccc1N
",3.882,0.879754783281,2.4119891470397885
"Cc1ccc([S@](=O)Cc2nc(-c3ccco3)no2)nc1
",2.34082,0.733671638934,3.305068468432813
"C[C@@H]1CN(C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)c(Cl)c2)CCO1
",3.9973,0.81408174516,2.7530764011784328
"CCN(CC(=O)N(C)C)c1ncc(N)cc1Br
",1.3408,0.921441128019,2.676312735686709
"Cc1c(C(=O)Nn2cn[nH]c2=S)sc2ccccc12
",2.84771,0.7082255396349999,2.6882181742937483
"CC1(C)CCC[C@H](CN2CCSC[C@@H]2S(C)(=O)=O)C1=O
",1.8013,0.799411031119,3.907258045516098
"[NH3+][C@@]1(CO)CCC[C@H](n2cccn2)C1
",-0.0288,0.717820717615,4.503477322996285
"CC(C)c1nc([C@@H](C)[NH2+][C@@H]2CCOc3cc4c(cc32)OCO4)cs1
",3.1434,0.910496208826,4.23700136403664
"O=C(NCc1cccnc1)C1CCN(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CC1
",1.5922,0.730126403646,3.3050563172947225
"O=C(NCc1csc(C2CC2)n1)N1CCC[C@H]1c1ccccc1Cl
",4.7206,0.817925786947,2.7894342026685752
"Cc1cc(C(=O)N2CCC3(CC2)OCCO3)c(N)c([N+](=O)[O-])c1
",1.46452,0.506769645904,3.0732219304316533
"Cc1nc([C@H]2CCC[NH+]2C(C)C)ncc1C(=O)NCc1ccc(F)cc1
",1.98232,0.8648723679620001,3.9524823121208126
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)[C@H](C#N)c1ccccn1
",4.014880000000002,0.774567925231,3.2873990102779818
"CCOc1cc(S(=O)(=O)N2CC[NH+](CC)CC2)ccc1Cl
",0.6478,0.876060333364,3.3180889785223537
"Cc1cc(-c2ccc(C(=O)[O-])nc2)c(F)cc1F
",1.69872,0.81880193176,2.611005064924411
"CN(CCc1cccs1)S(=O)(=O)c1cccnc1NN
",1.2919,0.6267720795889999,2.456932278907921
"C[NH2+][C@@H](Cc1cccs1)C(OC)OC
",0.4713,0.7161112703560001,4.137432177321556
"COc1cc(F)cc(CNC(=O)N2CCOC3(CCOCC3)C2)c1
",1.9253,0.920168613061,3.0248770120331234
"O=C(Nc1ccc2c(c1)OCCO2)c1cccn(OCc2ccccc2)c1=O
",2.5006,0.7372011998929999,2.265767769803375
"CC[NH+]1CCC[C@@H](n2c(N)nc3cc(Cl)c(Cl)cc32)C1
",2.165,0.8953128976189999,4.453799620607673
"CCN[C@@]1(C(N)=O)CC[C@@H]([NH+](C)CCC(C)C)C1
",-0.0667,0.615213185384,4.949915798599863
"C[NH2+]Cc1nc(C)ccc1O[C@@H]1CCOC2(CCC2)C1
",1.56372,0.91670973585,4.494343799578332
"CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2cn(C)c3ccccc23)C1
",3.6138,0.663689436675,3.583466310863889
"CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1
",3.3828,0.901014294545,2.2678630481386914
"O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(F)cc1
",2.6695,0.560972797373,2.4107355711997283
"F/C=C/[C@H]1C=CC=CC1(F)F
",2.8471,0.548888347848,4.731363407216588
"O=C(NC[C@@H](O)COc1cccc(C(F)(F)F)c1)c1cccs1
",2.9366,0.838684031655,2.5499541419701157
"Fc1ccc2nnn(C3CCCCC3)c2c1F
",3.2147,0.750389099062,2.4353516681827863
"Cc1cc(C)c(OC[C@H](O)Cn2c(C)nc3ccccc32)c(C)c1
",3.709880000000001,0.75628375933,2.5897232457474946
"COc1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(C)cc2)cc1
",1.76052,0.921508733813,2.8393138001048435
"COc1cccc(CN2CCC[NH+](Cc3cccc(OC)c3)CC2)c1
",1.9946,0.8748258164180001,3.398817531542787
"CCc1nc(N[C@@H](C)CC)n2c(=O)[nH]nc2c1C
",1.49882,0.868997648162,3.5114789364717134
"CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1
",3.7215,0.445917810664,2.1390439083880164
"COc1ccc(Cl)cc1NC(=O)C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O
",1.8609,0.424130416816,3.145722776680734
"COc1cc(C[NH+]2Cc3ccccc3C[C@H]2C(=O)N2CCOCC2)ccc1O
",0.7694,0.832425525984,3.9052079144454432
"COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)cc1OC
",5.2183199999999985,0.407993688872,2.982493664545556
"Brc1ccc2nc(CSc3nnc(-c4c[nH]c5ccccc45)o3)cn2c1
",4.9204,0.395574242267,2.6618432756774464
"CC[C@]1(C)OC(=O)N(CCc2c(C)[nH]c3ccc([N+](=O)[O-])cc23)[C@@]1(C)O
",3.25642,0.6172666310029999,3.6256349630315445
"COC(=O)c1nc(N2CCOCC2)sc1C(=O)c1ccco1
",1.5903,0.629785495645,2.604162917626317
"COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1Cl
",2.3882,0.8516302070559999,2.4023952477393458
"CC(=O)c1c(C)cc(C)c(CS(=O)(=O)CC(=O)NC2CC2)c1C
",2.00786,0.8093795897630001,2.548672080666142
"Cc1nc(C[n+]2c(C)n(-c3ccccc3)c3ccccc32)cs1
",4.03964,0.503243096102,2.5881918969692403
"CC(=O)NC1CC[NH+](Cc2ccc(O)c([N+](=O)[O-])c2)CC1
",-0.0162,0.552634547066,3.659420543509092
"CC(C)CCNC(=O)c1n[nH]c2cccc(Cl)c12
",2.9922,0.883753021336,2.289756041376529
"Cc1cccc(C(=O)N(CC(N)=O)CC(N)=O)c1
",-0.59218,0.7579303186409999,2.020748118299606
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)N1CCC(c2ccc(O)cc2)CC1
",1.3484,0.780659018357,4.057996050403867
"Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1
",3.78622,0.3830718361860001,2.5023852420639354
"CC(=O)C1=C(C)C(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)=N[C@@H]1C
",2.9636400000000003,0.6972089586419999,3.2474172621582085
"O=C(CCNC(=O)c1c[nH]c2nccc(Cl)c12)NC1CCCCC1
",2.7851,0.771399961476,2.3975786233880125
"CC(C)c1ccc(NC(=O)COc2nnc3ccccn23)cc1
",2.8702,0.7805154185940001,2.2171376750717364
"Cc1ncsc1CN(C)c1cncc(CO)n1
",1.37022,0.897197730102,2.8755377356867093
"CC(=O)Nc1ccc(S(=O)(=O)NCC[C@H](O)c2ccco2)cc1
",1.64,0.7170145807430001,2.6164416419701158
"Cc1ccc(S(=O)(=O)N(C)Cc2[nH+]ccn2C)cc1[N+](=O)[O-]
",0.8765200000000001,0.6106528188570001,3.381831831763028
"O=C(NCc1ccccn1)c1cc(C2CC2)nc2onc(-c3ccco3)c12
",3.6852,0.567320590273,2.587045728147661
"CC[NH+](Cc1ccccn1)C[C@@H]1CCC[C@@H]1C[NH3+]
",0.1446,0.759491306327,5.033886064872052
"[O-]/C(=C\SCc1ccccc1)N1CCc2ccccc21
",3.1417,0.794989974885,2.6382127966952176
"Cc1cc(C)cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)c1
",1.27316,0.4963715745790001,3.76156426022676
"O=C(CCSc1ccccn1)N1CCC(OC2CCOCC2)CC1
",2.7504,0.734623127588,2.5307677985729
"COc1ccc(NC(=O)c2csc(NC(=O)Nc3ccccc3)n2)cc1OC
",4.0566,0.560006325493,1.9209977369703568
"CCc1cnc(CN(C)C(=O)NCc2ccccc2-n2cccn2)s1
",3.2328,0.726670652298,2.58674931309972
"CSC[C@H](C)[NH+](C)[C@H]1CCC[C@@H](C)C1
",1.8313,0.756191940457,5.138976705056182
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CCSc1ccc(Cl)cc1
",1.6943,0.781612492256,4.3664122938510515
"N#CC1(NC(=O)c2csc(-c3cnccn3)n2)CCCCC1
",2.55638,0.93796343239,2.6868074918021403
"COC(=O)c1c(C2CC2)csc1NC(=O)N1CCOC[C@H]1C1CC1
",3.0548,0.8378616921269999,3.161288343336473
"Cc1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1
",3.95112,0.685000927563,2.9311423514149433
"COc1cccc(NC(=O)c2cc(OC)no2)c1
",1.9441,0.8996918759270001,1.9793973264444045
"COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)c1
",2.1748,0.478454740787,4.0294400961633565
"O=C(c1ccccc1OCC1CC1)N1CCC[C@H]1Cn1cccn1
",2.9767,0.81208438835,2.7155431276566304
"C[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Nc2cnn(-c3ncccn3)c2)C1
",2.3611,0.778708965015,3.6708724069574816
"COc1cc(Cl)ccc1CNC(=O)NCc1cc(C(C)C)no1
",3.4594,0.827801599169,2.2972116479738336
"COc1cccc(N[C@H](C)c2cc(F)c(C)cc2F)c1
",4.45492,0.852295818857,2.4509363488282787
"Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2c(C)nn(-c3ccc(F)cc3)c2n1
",5.08214,0.5054458513660001,2.0464022866295557
"C[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)N1CCCC1
",1.9044,0.809848031331,2.6046286259083136
"O=C(Cc1c[nH]c2ccccc12)Nc1nnc(C2CCCCC2)s1
",4.2483,0.715623295568,2.2300098354093034
"CCOC(=O)c1noc2nc(C)n(CC(=O)N(C)Cc3ccccc3)c(=O)c12
",1.52822,0.598714701137,2.4471205624141423
"C#CCN(CC#C)C(=O)CCC(=O)c1ccc(Br)cc1
",2.507,0.592198420612,2.5851420890977312
"CC(C)[NH2+]CC1CC[NH+](Cc2cc(F)cc(Br)c2)CC1
",1.3549,0.8129864004690001,4.658396564622207
"C[NH+](C)CCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
",1.1611,0.692069997525,4.0118582417732815
"CC(=S)N(C)c1ccccc1
",2.4701,0.587623142549,2.1393587978356923
"C[C@@H](N[C@H](C)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCc2ccccc21
",2.4846,0.675503056345,3.1104530978696787
"CCN(CCC#N)C(=O)[C@@H](C)Sc1ccc(NC(C)=O)cc1
",2.88778,0.778039320761,2.6991602742599614
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC[NH2+]C1CC1
",0.51794,0.7941705737260001,4.061685683393969
"CCN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N/c1cccc(Cl)c1
",4.4593,0.781092143523,2.8537707331622397
"CN(C)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2[nH+]1
",3.8748,0.883689866552,4.448229803159687
"CCc1cnc(CCNC(=O)N2CC[C@@H]2c2ccc(Cl)cc2)s1
",4.058,0.85194716816,2.8652862005365485
"O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
",2.7051,0.671036143191,3.070563489626326
"CCOC[C@H]1CCN(C(=O)CSc2ccc(C)cc2)C1
",2.97212,0.747890040813,2.5198844533553317
"O=C(NCCc1ccccc1)NCCn1c(-c2ccc(F)cc2)nc2cccnc21
",3.7793,0.478610129383,2.144543263507422
"COCc1nnc(NC(=O)c2ccc(N3CNc4ccccc4C3=O)cc2)s1
",2.9666,0.6828447319609999,2.4930058352609517
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@@H]1Cc2cc(F)ccc2O1
",3.158,0.76705172063,2.9296363144698168
"COc1ccc([C@H](C)NC(=O)c2ccc3c(=O)n4c(nc3c2)SCCC4)cc1OC
",3.4005,0.618605491865,2.8325342077299465
"C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(Cl)ccc1Cl
",4.2143,0.7485447930149999,2.666498770836979
"CC(=O)c1c(C)nn(CC(=O)N2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)c1C
",1.47224,0.7372157669439999,3.1713735526449582
"CNC(=O)[C@@H](C)CN(C)C(=O)/C=C/c1cccc(OC(C)C)c1
",2.3275,0.7860787111319999,2.8626845312381075
"CCCn1nc(C)c(C[NH2+][C@H]2C[C@H]3CCCc4cccc2c43)c1C
",3.53824,0.875664083694,4.0713371499898185
"COC(=O)c1cnn2c1ncc1c(=O)n(-c3ccc(Cl)cc3Cl)ccc12
",3.1268,0.486038688947,2.5348362334046524
"CC[NH2+]CC/C=C/C1C[C@@H](C)C[C@@H](C)C1
",2.5883,0.529102971249,4.976197502400875
"O=C(N[C@@H](c1ccccc1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1
",4.6676,0.7539890500040001,2.596673008744416
"COc1ccccc1-c1cc(C(=O)Nc2ccc(C)cn2)no1
",3.3059199999999995,0.785751845685,2.0824943184283797
"O=C1COc2ncc(C(=O)N[C@@H](C(=O)Nc3ccccc3)c3ccccc3)cc2N1
",2.5223,0.606690156527,2.779740498883013
"Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)cc1
",2.64666,0.457305320291,2.450852174694356
"COc1ncnc(NC[C@@H]2CCCC[C@@H]2C)c1[N+](=O)[O-]
",2.6316,0.656157627899,3.2833520931351456
"COc1ccccc1OCCN(C)C(=O)c1cc(C(C)C)no1
",2.9576,0.77764679749,2.248769580666142
"C/C=C(/C)C(=O)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1
",3.2736,0.8223518397949999,2.9882717462630453
"CN(C)C(=O)CCC[NH2+]C[C@H]1CN2CCC[C@@H]2CO1
",-0.7186,0.677061791745,4.329421962879948
"C[C@@H]1CCCN(C(=O)COc2ccccc2C(=O)Nc2ccccc2)C1
",3.5762,0.872841020529,2.2320531757676343
"CCn1c(=O)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc21
",2.5179,0.699678304989,2.021095044662662
"CNC(=O)C1CCN(C(=O)c2ccc(OCc3c(C)noc3C)cc2)CC1
",2.46864,0.872140388653,2.1312478241861985
"CC(C)(C)C[NH+](CCC#N)Cc1c[nH]nc1-c1ccc(F)cc1
",2.56048,0.8587635749160001,4.2591428438931915
"COC(=O)c1oc([C@H](C)[NH+]2CCCN(c3nc(C)cs3)CC2)cc1C
",1.99574,0.845455973338,4.488314511942328
"C[C@@H](CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)[NH+](C)C1CC1
",-0.0291,0.557119142117,3.9925575888654046
"Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1
",4.29582,0.478395416156,4.7655437640277265
"COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCCC1
",2.1691,0.831668576205,2.3909505362008847
"C[C@@H]1CCCC[C@H]1CNC/C(Cl)=C/Cl
",3.7213,0.761685261013,3.6926141573158127
"CCc1ccc(N)cc1S(=O)(=O)N(C)CC(C)(C)O
",1.2226,0.806856477466,2.5438925855967303
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@@H](c2ccccn2)C1
",2.031,0.8546227731399999,2.708839611173113
"CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C#N)C1
",3.52578,0.871600139632,2.2501251691264645
"CC[C@@H](CSC)NC(=O)Nc1cccc([N+](=O)[O-])c1
",2.8579,0.616160038751,2.7215493517219813
"CCOC(=O)C(C)(C)N(C)C(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1
",3.217,0.777379062472,3.0997813054316534
"CN(Cc1ccc(C#N)cc1)C(=O)c1cnn2cc(Br)cnc12
",2.63568,0.708181711658,2.4507456901335978
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
",1.3326,0.90278773724,2.6157101853225235
"CC[C@H](C)Oc1ccccc1-c1ncc[nH]1
",3.254,0.8376075854330001,2.6824665964349155
"O=C1N=C(SCC(=O)c2cc(F)ccc2F)N=C2SCC(c3cccs3)=C12
",4.4375,0.657022808924,3.2892472405592996
"CC(C)(C)OC(=O)[C@@H]1CCN(N)C1
",0.5237,0.488515150835,3.0114233639146093
"CCOC(=O)C(C)(C)N(C)C(=O)c1c[nH]c2ccc(F)cc12
",2.7207,0.87921875786,2.508658168138517
"O=C(C[C@@H]1C=CS(=O)(=O)C1)NN(c1ccccc1)c1ccccc1
",2.8043,0.8433016977,3.0627412260799467
"COc1ccc(Br)cc1[C@@H]1C(C(=O)OCC(C)C)=C(C)N=C2S[C@H](C)C(=O)N21
",4.3055,0.57935734491,3.3683456787279447
"CCN(CCO)S(=O)(=O)c1c(C)cc(N)cc1C
",0.88854,0.791593847076,2.3584723818020628
"CCc1ccc(OCC(=O)N2CCC[C@@H]2CN2CCOCC2)cc1
",1.951,0.802962953275,2.5037978529313545
"C[C@@H](O)C[NH+]1CCC(C[NH2+]Cc2cnn(C(C)(C)C)c2)CC1
",-0.6228,0.683373275994,5.366563628610531
"CCOC(=O)N1CCN(C(=O)CCSc2nc(Cl)nc3nc[nH]c23)CC1
",1.7892,0.468034911457,2.6822313605655306
"CC[C@@H](C)NC(=O)[C@@H](C)NCc1cccc(C(N)=O)c1
",1.1783,0.7080978214810001,2.6531529173109707
"C[C@@H](c1ccccc1F)N(C)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O
",3.80789,0.65895929692,2.7442708789112253
"Brc1ccccc1[C@@H]1CN(Cc2ccon2)CCO1
",3.0106,0.861094669142,2.9993058605977225
"CC(C)(C)OC(=O)N1CCC(NC(=O)COc2cccc([N+](=O)[O-])c2)CC1
",2.4893,0.6208124775680001,2.1407349015469617
"COc1cc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O
",5.1893,0.5617083796419999,3.099939292004274
"c1ccc2[nH]c(C3CCC(Cn4cc([C@@H]5CCOC5)nn4)CC3)nc2c1
",3.6323,0.7589291932760001,3.1689349272469247
"COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccnn2C(C)C)cc1
",4.3926,0.350568005673,3.5457733967145018
"O=C(NCC[C@H](O)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
",2.8886,0.720402072707,2.222103602870648
"CC(C)c1nc(CC(=O)N2CCC[C@@H]2CN2CCOCC2)cs1
",2.1322,0.828734938953,2.895070116620465
"CC1(C)CCC[C@]1([NH3+])c1cccc2cnccc12
",2.8821,0.812622808281,3.5564479086759797
"CCC[NH+]1CCC(CNC(=O)N[C@H](C)C(=O)N2CCCC[C@@H]2C)CC1
",0.78,0.671553644163,4.2538931932610105
"Cc1cc(C)c(C(=O)NCCSc2ccccc2)c(=O)[nH]1
",2.51384,0.6578908735629999,2.17463762303973
"O=C(Nc1ccnn1C1CC[NH+](Cc2cccc(-n3cccn3)c2)CC1)c1cccnc1
",2.1361,0.494839145491,3.4285217423959367
"Cc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
",4.34044,0.421499687431,2.2480107044667013
"CNC(=O)NC(=O)[C@H](N[C@@H](C)c1cc(C)ccc1OC)c1ccccc1
",2.85112,0.7389741594670001,2.845030072921656
"[NH3+]C[C@@H](CCC[C@H]1CCCO1)c1ccc(Br)cc1
",3.1239,0.8492738568610001,3.5218537313433997
"CNS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)s1
",1.6542,0.845178812734,2.112998262609203
"CC[C@@H]([NH3+])[C@H](N1CCN2C(=O)NC[C@@H]2C1)C(F)(F)F
",-0.3528,0.769241038733,4.594318433779524
"Cc1cc(C)n([C@H]2CCN(C(=O)COCc3nc4ccc(F)cc4[nH]3)C2)n1
",2.5055400000000003,0.7467653510009999,3.0700340277623748
"O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
",2.733,0.8393437690790001,3.306208339518072
"CCOC(=O)[C@H]1C(=O)NC[C@H]1c1cc(OC)c2c(c1)OCO2
",0.8166,0.665261084486,3.3276624642179518
"CCCN(Cc1ccccc1)C(=O)C1CC(=O)NC(=O)C1
",1.4780000000000002,0.842741637396,2.2396159802757154
"Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCc1ccon1)C2
",2.1243,0.683750174652,3.1321328378042432
"CC(C)=C[C@H]1[C@@H](CO)C1(C)C
",2.2171,0.606193374582,3.848801743931048
"C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NC1(C#N)CCC1
",3.32318,0.910602983421,2.8001445073364373
"Cc1c(Cl)ccc2sc(NC(=O)c3ccncc3)nc12
",3.90542,0.754970769624,2.078412961383341
"O=C(Nc1cc(Cl)ccc1Cl)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
",4.0595,0.810457088228,2.5235613400630346
"Cc1ccc([C@@H]2CSCC[NH+]2CCn2cnc3ccccc3c2=O)o1
",1.6709200000000002,0.7790101699199999,4.243492889181528
"CCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
",1.9378,0.729786378777,2.298672613828918
"CCN1CC[NH+](C[C@H](C)CNC(=O)N(C)CC2CCCC2)CC1
",0.6745,0.735250628886,4.069453731467157
"CCCC(C)(C)NC(=O)c1cc(OC)c(OC)c(OC)c1
",3.0209,0.830722456389,2.0823807083442567
"CC(=O)N1CCC(C(=O)N2CC[C@@]3(CCC[NH+](CCC4CCCCC4)C3)C2)CC1
",2.1127,0.783107706038,4.552275993480995
"O=C(CCc1ccc(Cl)cc1Cl)N1CCC[C@H](O)C1
",2.9093,0.924523576787,2.45210847307958
"CSCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1
",3.46552,0.892853685169,2.2939573553914165
"CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCC3)C1=O
",3.3544,0.627012559358,2.7841055522908835
"CCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3ccsc3n12
",3.0221,0.484755927821,2.5502656643207833
"CN(CCc1ccccn1)c1[nH+]cccc1CNc1ccc(Cl)cn1
",3.2351,0.696204071158,3.2228634595696874
"Cc1ccc(CC(=O)Nc2ccc(Cl)nn2)s1
",2.68112,0.926390669857,2.3224127356867097
"CC(C)C(=O)Nc1ccc([N-]S(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
",4.9404,0.740914184451,2.982370968618115
"C[C@@H]1Cc2ccc(-c3cc(COC(=O)[C@@H]4CCC(=O)N4)no3)cc2O1
",1.9868,0.859161260323,3.3803672042500215
"C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)CC(=O)N2
",2.5307,0.494245780973,3.2628200378053043
"Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(=O)[nH]1
",0.59212,0.8218269067239999,2.6549754219906845
"CN(C(=O)c1ccc2ccccc2n1)C1CCN(c2ccc(F)cc2)CC1
",4.1149,0.675898831417,2.105917677814352
"CC(C)=CC(=O)NCc1cc[nH+]c(N2CCO[C@@H](C)C2)c1
",1.3082,0.860282688407,4.0142768086918155
"COCCC/N=c1\c(O)c(O)c1=[N+]1CCN(C(C)=O)CC1
",-1.4551,0.556203802065,3.5236231960289857
"Cc1ccc([C@H](C)[NH2+][C@H](C)c2cnn(C)c2)cc1F
",2.25322,0.902792803596,3.958262396804996
"Cc1cc(C)c(CS(=O)(=O)CCC(=O)Nc2ccc(F)c(F)c2)c(C)c1
",3.83366,0.8012407841,2.2438305883647587
"C[C@H](SCc1ccccc1)C(=O)Nc1nc2c(s1)COCC2
",3.4762,0.8895377546240001,2.896018976183038
"Cc1oc(C(=O)NCCn2cccc2)cc1S(=O)(=O)N(C)C
",1.06982,0.8723635860100001,2.5500533571867567
"CC(C)[C@H](Br)C(=O)N[C@]1(C)CCS(=O)(=O)C1
",1.0993,0.804323011337,3.7083955409826874
"CCN(Cc1ccccn1)C(=O)CCOc1cccc(Cl)c1Cl
",4.206,0.719357344887,2.1373731457549
"COCCc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1
",3.0029,0.350822388313,1.8624040023480488
"CC(=O)Nc1ccc(C)c(NC(=O)N(C)CCCOc2ccc(F)cc2)c1
",4.02532,0.694362830553,1.9816053464534065
"O=C(CC[NH+]1CCC(C(F)(F)F)CC1)NCc1ccccc1Cl
",2.2035,0.841688686813,3.4285332825892194
"O=C(NC[C@H](O)C1CCOCC1)Nc1cc(Cl)ccc1F
",2.3881,0.798881238583,2.69885699122115
"O=C(Nc1cnn(CC(F)F)c1)c1cc(Br)ccc1F
",3.3021,0.905695494056,2.3471946765103184
"COC(=O)C(C(=O)CSc1nc2nc(C)cc(C)n2n1)=C1Nc2ccccc2N1
",2.3245400000000003,0.215463621208,2.9305120134536833
"C[C@@H](Oc1ccc2oc3ccccc3c2c1)C(=O)Nc1cccc(C#N)c1
",4.86368,0.541662143883,2.5088929380828238
"C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)NC3CCCC3)nc3ccccc32)C1
",3.6917,0.693158666094,3.02980560904055
"CC[C@@H](C)n1ncc2c(C(=O)N3CC[C@](F)(C(=O)OC)C3)cc(C)nc21
",2.43792,0.780755786215,3.615653501957408
"CCOCCN(C)C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1
",2.1762,0.7578801588259999,2.474883790638754
"Fc1ccc(NCc2cc(-c3ccccc3)[nH]n2)cc1
",3.8279,0.730500325912,2.0251637745309417
"Nc1nc(NC[C@H](O)c2ccc(Cl)c(F)c2)cc(-n2cccn2)n1
",2.1825,0.6549311171850001,3.0387648341853954
"Cn1c(CCN[C@@H](C[C@@H]2CCOC2)c2ccccc2)nc2c(F)cccc21
",4.0124,0.661306527604,3.1815939503593054
"COc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1
",4.0476,0.639107818053,2.0599169499483807
"COc1ccc(Nc2cc(C)c([N+](=O)[O-])cn2)cc1OC
",3.0590200000000003,0.664261584815,2.100035662872489
"COc1ccc(C[NH+]2CCC(=O)NC[C@@H]2C)cc1Cn1cncn1
",-0.3717,0.813143562061,4.260632133267412
"O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCOCC1
",2.3402,0.9400348854,1.7061862105834251
"Cn1cnnc1-c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
",2.4078,0.537905547851,2.072791027925198
"CC(=O)N(C)c1cccc(NC(=O)[C@@H](C)S(=O)(=O)C(C)C)c1
",1.8195,0.90052678062,2.8003681285109727
"COc1ccc(C(=O)NCCn2cnc3ccccc32)c(OC)c1
",2.4835,0.755358841399,1.943960563187341
"O=C(Nc1ccccc1-n1cccn1)N1CC[NH+](C2CCCC2)CC1
",1.5473,0.898910389465,3.4278339804593863
"C=CCc1cc(-c2ccccc2)cc(C=O)c1OCC
",4.2933,0.551845017312,2.2325546617881984
"CCc1c(C)nc(-c2cccc(Cl)c2)nc1NC1CC[NH2+]CC1
",2.80552,0.899663662343,3.2726509617850232
"COc1cccc(CC(=O)N(Cc2ccccc2)C(C)C)c1
",3.6749,0.791778765534,1.7441935805118174
"Cc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)cc1C
",1.43494,0.78672186286,3.556250910645573
"Cc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4)sc3n2)c1C
",3.13004,0.511120017565,2.315057038104916
"Cc1ccccc1CN(C)C(=O)[C@H](C)N1CC[NH+](CCC(C)C)CC1
",1.5885200000000002,0.8192275998890001,3.8096780529153977
"CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C(C(=O)OC)=C1C
",3.6859,0.605761508224,2.351513709207616
"C[C@@H]1CCN(C(=O)C2(c3cccc(F)c3)CC2)[C@H](C)C1
",3.5043,0.7903287205789999,3.096499910317963
"COC(C)(C)c1noc(-c2cnn(-c3cccc(Cl)c3)c2)n1
",3.4572,0.7209610115999999,2.6801198832413458
"CCCC(=O)N1CSC[C@H]1C(=O)NCC1(O)CCCCC1
",1.4994,0.814487071355,3.1062695075184115
"COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC(C)=O
",3.87,0.414964569891,2.2334690831242017
"COC(=O)c1cc(CN(C)C(=O)N[C@H](c2ccccc2)C(C)C)oc1C
",3.91332,0.768368212979,2.7539472949442327
"Cn1c(=O)[nH]c(=O)c2[nH]c(CN3CC[NH+](C)CC3)nc21
",-2.7198,0.585397178533,3.847162773413416
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.7248,0.868143154379,5.239948262763543
"Cc1cccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])c12
",1.66202,0.903855021065,3.1158904865730936
"CCc1ccc(N)cc1S(=O)(=O)Nc1ccc(C)c(F)c1
",3.07952,0.8422630931020001,2.0517059686103067
"CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CCCCC3)nc3sc(C)c(C)c23)cc1
",6.04504,0.33743641404,2.4132325792513893
"C[C@H](Nc1ccc(NC(=O)C[NH+](C)C)cc1)C(=O)Nc1cccc(F)c1
",1.3478,0.609493315749,3.097307560383019
"COCc1ccccc1NC(=O)NCc1ccc(C)cc1N(C)C
",3.52912,0.833399311955,2.104700542221936
"Cc1cc(C(=O)CCC(=O)N[C@@H](CO)c2ccco2)c(C)s1
",2.77064,0.7641721351399999,2.963722518900568
"C[NH+](C)CCCOc1ccc(NC(=O)[C@H]2CCC(=O)O2)cc1
",0.2441,0.5729263658879999,3.4813445422500373
"CN(CCc1cccs1)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O
",1.471,0.8991701835060001,3.1806105355428604
"CCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(c1ccccc1)N(c1ccccc1)c1ccccc12
",3.1911,0.398742260542,3.5046454927647983
"Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3cc[nH]c3c2)cc1
",3.18702,0.763557420315,2.0015425324968046
"COc1cccc(CN(C)C(=O)c2cnc3nc([O-])[nH]c(=O)c3c2)c1
",0.6725,0.761100136891,2.7750351922205976
"C[C@H](NC(=O)NCc1ccsc1)c1noc(Cc2ccccc2)n1
",3.2823,0.708086320994,2.81091345732696
"Cc1cc(C)cc([C@]2(O)CC(C)(C)OC2(C)C)c1
",3.46854,0.806453083035,3.4918510664693763
"C[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)c1ccccc1
",4.6713,0.664073622223,2.4327722145225628
"CN1C(=O)C[C@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O
",4.1904,0.515546338108,3.3516814871557092
"C[C@H](Cc1cccs1)N(C)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",2.7028,0.7279953867739999,3.4000802351582173
"Cc1noc(CCC(=O)NCc2ccnc(OC3CCC3)c2)n1
",1.95332,0.844135339514,2.395759353393414
"Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2=O)cc1Cl
",4.20522,0.714089627307,2.511459723209816
"Cc1ccc(CN[C@@H](CC(F)(F)F)c2ccc(F)cc2)cc1[N+](=O)[O-]
",4.82562,0.438305795431,2.7113185604896657
"Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)c1I
",3.66472,0.637013208932,2.547737654145715
"C[C@H](CNc1ncnc2nc(N)ccc12)Oc1ccccc1
",2.4864,0.75110038618,2.771009841567654
"CCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O
",4.4107,0.456707680262,2.7189790500882456
"COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C)c1
",3.4244,0.8358655684899999,2.736710611704749
"C[NH+](C)C[C@@H]1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1
",2.0855,0.917077812728,3.087463634106701
"CCCS(=O)(=O)N1CCC(=NOCC(=O)NC2CCCCC2)CC1
",1.6435,0.7060105769789999,2.6222757904153577
"Cc1nnc(CS[C@@H](C)c2cn(-c3ccccc3)nn2)n1C
",2.69862,0.7211847420819999,3.1805824720621594
"Cc1cccc(-c2cc(C(=O)NCCOC(C)C)no2)c1
",2.80482,0.824828084982,2.141381038945859
"C[C@H](C(=O)[O-])n1ccc(C(=O)N(C)Cc2cnn(C)c2)n1
",-0.8003,0.751182680278,3.4081726022827024
"OCc1ccc(OC/C(Cl)=C/Cl)c(C(F)(F)F)c1
",3.8955,0.883822928981,2.6937894644534524
"Cc1ccccc1/N=C1\NC(=O)S\C1=C/c1ccc(Cl)cc1
",5.17592,0.793741815367,2.643255225318626
"CC(=O)Nc1ccc(Nc2nc(-c3c(C)nc4cc(C)ccn34)cs2)cc1
",4.77664,0.5133307952880001,2.4065657220777834
"Cc1nc(C)c(C(=O)N/N=C/c2ccccc2)cc1C(=O)N/N=C/c1ccccc1
",3.22624,0.484348102692,2.2706141042945407
"CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
",1.1706,0.433588260292,3.4564591885188447
"O=C1COc2cc(C(=O)Nc3ncc(Cc4ccc(Br)cc4)s3)ccc2N1
",4.0796,0.612251205481,2.3641679736723407
"Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)N1CCC2(CC1)NC(=O)NC2=O
",2.08632,0.794647124958,3.4400811681258037
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(C)(C)N1CCOCC1
",1.6853,0.808731476811,2.6342178522465023
"Cc1nn(CC(=O)NCC(F)(F)F)c(C)c1[N+](=O)[O-]
",1.08664,0.668621766918,2.414905772409917
"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3ccsc3[nH+]1)CC2
",-0.5735,0.840422500277,6.385006556321566
"COc1cccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)c1
",3.95252,0.597890120043,2.646654497709616
"Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)cnn1-c1ccncc1
",1.62542,0.942776019122,4.264475034406544
"CC(C)[NH2+][C@]1(C(N)=O)CCC[C@@H]1CCSc1cnn(C)c1
",0.8983,0.745627305351,4.5673804770997135
"COc1ccc([C@H](CO)[NH+](C)CCC(=O)N2CCC[C@H]2C)cc1
",0.6443,0.7891422541399999,4.046105049427936
"Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
",2.13532,0.550088302988,2.3813887489133454
"COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H](C)c1ccsc1
",1.9376,0.83273918626,2.671937349387697
"CCOc1ccc(CC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1
",5.00684,0.6395095036389999,1.9491355185696904
"C[C@@](NCC[NH+]1CCCC1)(C(N)=O)c1cccc(Cl)c1
",0.3088,0.723881008319,4.257525184992116
"CC[C@@H]1CSC(N[C@@H]2CCS(=O)(=O)C2)=[NH+]1
",-1.2749,0.675942882497,4.959610900064108
"COCCn1cc(C(=O)NC(C)C)c(=O)c(C(=O)NC2CCCCCCC2)c1
",2.4756,0.746621924496,2.3833252961419533
"[NH3+][C@H](C(=O)[O-])c1cccc(CC(=O)[O-])c1
",-2.9881,0.592436310863,4.290261189723276
"CCC[C@@H](Cc1ccccc1)NC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",2.4603,0.8066340373180001,2.9540549937828544
"c1ccc2c([C@H]3CC[NH2+]C3)c[nH]c2c1
",1.2186,0.68077270088,3.873928711556552
"Cc1cc(NC(=O)Cc2ccc3c(c2)OCCO3)ccc1N1CCCC1=O
",3.07422,0.892154071285,2.163505251778849
"Cn1cc(N2CC[C@@H](NC(=O)N[C@H]3CC=CCC3)C2=O)cn1
",0.9333,0.827540825508,3.5618626769084885
"CN(C(=O)C(C)(C)c1cccc(C#N)c1)[C@@H]1CCN(CC(F)(F)F)C1=O
",2.45748,0.82077970209,3.348642259379676
"O=C([O-])Cc1cc(=O)nc(SCc2cccc(Cl)c2)[nH]1
",1.008,0.667017502425,2.7389734876991305
"CN(C[C@H]1CCC[NH+]1C)C(=O)CCC(C)(C)CC[NH3+]
",-0.4397,0.6727031791339999,5.2848485088829635
"O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCc1cccs1
",2.9221,0.688079317416,2.3308227416607856
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F
",2.5842,0.6754470964899999,3.0743117901480908
"CC(C)CN(C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1F)C(C)C
",2.4092,0.809545106592,2.922322376201004
"O=C([O-])[C@@]12Nc3ccccc3[C@@](C(=O)[O-])(Nc3ccccc31)O2
",-0.9402,0.7718189217389999,5.072556738706388
"Nc1cc(N2CCC(c3[nH+]ccn3Cc3cscn3)CC2)ncn1
",1.5632,0.784502747631,3.691838004423388
"COC[C@@H]1CCCN1C(=O)C(=O)Nc1cc(C)nn1-c1ccc(C)cc1
",2.06504,0.8548333353890001,2.8334065329857587
"O=C(NCCc1ccccn1)NCc1ccccc1CN1CCCC1=O
",2.2459,0.8044034268889999,2.158323821447466
"COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c(OC)c1
",2.3037,0.5512623544740001,2.563490973165168
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NNC(=O)c1oc2ccccc2c1C
",3.68796,0.428826648063,2.3557377945114895
"O=C(Cc1cccc2ccccc12)Nc1nnc(-c2ccccc2)s1
",4.5395,0.564743382026,1.8867832528086603
"CCOCc1ccccc1CNC(=O)C(=O)Nc1ccc(C)cc1F
",2.92552,0.7850142295720001,2.042160247165654
"C[C@H](NCc1nnc(-c2ccccc2)s1)c1ccc(F)cc1Cl
",4.8484,0.685411319709,2.59767571102606
"Clc1cccc(Cl)c1OCCN1CCOCC1
",2.7044,0.8397920945659999,1.9298398942424395
"Cc1ccc(Cl)c2c1NC(=O)C2
",2.14302,0.65537175688,2.4672996033658805
"Cc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1
",3.83992,0.6732191011900001,2.155801311435372
"COc1cccc2sc(N3CCN(C(=O)C4CCCCC4)CC3)nc12
",3.5338,0.8212739552320001,2.1369266840164745
"CCN(Cc1ccccn1)C(=O)CCc1cscn1
",2.5194,0.812331163674,2.3686123001678734
"CC(=O)c1cc(C(=O)Nc2cnc3n2CCCC3)c(=O)[nH]c1C
",1.6710200000000002,0.849081227992,2.7155104460507573
"CCc1nn(C)cc1C[NH2+][C@H](C)COc1ccc(F)cc1F
",1.7916,0.85324449563,3.742278130502081
"CC(C)c1cc(C(=O)NCc2ccc(NC(N)=O)cc2)n[nH]1
",1.9537,0.680347304576,2.204471402583982
"COC(OC)[C@H](C)NC(=O)[C@](C)(N)C(F)(F)F
",0.3897,0.714836526049,3.8186179894743733
"COC[C@@H](C)Cc1nc(C[NH2+]C(C)C)no1
",0.3664,0.7481211618179999,4.165815182631327
"CNC(=O)c1ccc(Nc2ncnc3sc(-c4ccccc4)c(C)c23)cc1
",4.76992,0.516094411938,2.1736076186427558
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1CC(=O)Nc1cccc(N)c1
",-0.0413,0.7045336311929999,4.450728223809348
"Cc1ccc(CNC(=O)c2occc2-c2ccccc2)s1
",4.2465199999999985,0.750506731585,2.1189825863842504
"Cn1cc[nH+]c1C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
",0.5771,0.725273746917,3.3852111495027533
"COc1ccc(C[NH+]2CCCN(C(=O)c3ccc(C)c(C)c3O)CC2)cc1
",1.94864,0.8710757518269999,3.5916286278990794
"N#Cc1ncn(CCCC(=O)c2cccs2)n1
",1.87438,0.7597477261740001,2.617612264729095
"CN(C(=O)Cn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21)c1ccccc1
",4.8732,0.409703077794,2.7899813632810417
"Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1
",1.84302,0.633866908552,3.0412490795747407
"Cn1nc([C@H]2CCCN(C(=O)[C@@H]3COc4ccccc4O3)C2)n(-c2ccccc2)c1=O
",2.117,0.651153995037,3.233254671675777
"C[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)Nc1ccc(I)cc1
",3.7445,0.432498561907,2.5141659208162697
"C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1ccn(Cc2ccccc2)n1
",3.6304,0.804291785927,3.381159184676485
"CC[NH+]1CCN([C@@H]2CCN(Cc3cc(Br)c(OC)s3)C2)CC1
",1.3139,0.8296665946330001,4.416802252281941
"C[C@H](CS(C)(=O)=O)NC(=O)Nc1ccc(F)cc1OCC(F)F
",2.0242,0.788447081428,2.8971613810936976
"O=C(Cc1ccon1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
",1.9942,0.852292207781,2.29757533792667
"C[C@@H](c1cc2ccccc2[nH]1)N(C)C(=O)CCN1CCCCO1
",3.1048,0.910402277778,3.1678120746624234
"C[NH+](C)CCNC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1
",1.6039,0.590706409028,2.751763506201124
"CC(C)CCC(=O)N[C@@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",2.2205,0.861260802667,4.156045783491044
"COc1cc(OC)cc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)c1
",3.4238,0.681193547089,3.0028099558343038
"Oc1ccc(C[NH+]2CC=C(c3cccs3)CC2)c(O)c1
",2.0315,0.8129108112860001,4.166380404772335
"COc1ccc([C@H](C)CC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cc1
",4.35254,0.5985094493800001,2.5782000084534658
"Cc1nn(C)c(C)c1/C=C/C(=O)Oc1ccc(Oc2ccccc2)cc1
",4.44804,0.371556065472,2.115581256615428
"CO[C@H]1[C@H](NC(=O)c2cc(CC(C)C)no2)c2ccccc2C12CC[NH2+]CC2
",1.9678,0.830378011822,4.7034671605784775
"CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C
",3.94972,0.548886822658,3.712336346968753
"C[C@H]1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)[C@H](C)C1
",2.5143,0.8618200429649999,3.2537870005003326
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)N[C@@H](c2ccccn2)C(C)C)C1
",1.5019,0.81761157309,3.4512664294060533
"CCOC[C@H]1CCC[NH+](CCC(=O)Nc2cccc(Cl)c2)C1
",2.0,0.809111213848,4.012438501084311
"Cc1nc2ccc(NC(=O)NCCc3nc4ccccc4[nH]3)cc2s1
",3.84522,0.505744148291,2.1959757883368103
"C[C@@H](NC(=O)N1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1
",2.6475,0.908270686898,2.3961549318052806
"CC(=O)c1ccccc1C(=O)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1
",3.8238,0.7765261775679999,2.7151510188676014
"O=C1c2ccccc2C(=O)N1CCCCCl
",2.3016,0.458606037856,1.8509300138098723
"C[C@H]1CCC[C@H]1NC(=O)Cc1csc(NC(=O)c2cccc(O)c2)n1
",2.9483,0.7582465404719999,2.891593991898992
"O=C([O-])[C@H]1CC[NH2+][C@@H]1c1cccc(F)c1
",-0.8,0.724989628733,4.6687130978663065
"Cc1oc(-c2ccccc2)nc1CS(=O)(=O)[C@@H](C)C(=O)NCc1cccs1
",3.33122,0.6405299764150001,2.8550387493565696
"COCC[NH2+][C@@H](C)[C@H](C)Cc1ccc(Br)s1
",2.2875,0.769958035276,4.39153000286227
"C[C@H](CCc1ccccc1)NC(=O)Nc1ccccc1OC(F)F
",4.4308,0.752987309041,2.3399535219682
"Cc1ccc(N2CC[C@H](NC(=O)c3cc(F)ccc3F)C2=O)cc1C
",3.11694,0.9179847799200002,2.5819094910424902
"CCS(=O)(=O)N1CCN(c2ncc(-c3cc(C)no3)c(-c3ccco3)n2)CC1
",2.17172,0.640188906913,2.7372977369703566
"CC1(C)N=C(c2ccc(F)cc2)C(=O)N1CC(=O)Nc1ccc(Cl)cc1F
",3.6243,0.842489421979,2.3768398911519513
"CCOC(=O)N1CCC[C@@H](C(=O)NCC(C)(C)c2ccncc2)C1
",2.3439,0.898617966152,2.74786905516196
"O[C@H](Cc1cccc(Br)c1)c1cncc(Br)c1
",3.8827,0.875283288501,2.621614845067608
"CS(=O)(=O)[C@H]1CCC[C@@H](Nc2ccc(C(F)(F)F)cc2)C1
",3.4731,0.906820985667,3.0282827666431995
"C=CCN1C(=O)[C@@H](NC(C)=O)c2ccccc21
",1.3964,0.8061630594320001,2.773182418717361
"C[C@H]([NH2+][C@@H]1CCC[C@@H](C)C1)c1nc2ccccc2s1
",3.4994,0.8920078761920001,4.134998861587011
"C[C@H](NC(=O)CCOc1ccccc1)c1ccc(-c2ccncc2)cc1
",4.3949,0.660582326224,2.266195920706904
"C[NH2+][C@@H]1[C@H](CN(C)Cc2ccccc2C)CCC1(C)C
",2.42482,0.874636716399,3.8853782319962846
"c1ccc2c(c1)CC[C@@H]2NC1=[NH+]CCCCC1
",1.3166,0.754414055324,3.767543408416024
"Cc1nn(-c2ccccc2)c(C)c1C(=O)N(C)C[C@@H](C)c1ccccc1
",4.36484,0.658457221229,2.5613523707096792
"O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CC[NH+](C2CCCC2)CC1
",1.9602,0.7908227957089999,4.451115401022673
"CCOCc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)s1
",2.5655,0.838156569434,2.1243568740790444
"COc1cccc2c1OCC(C(=O)Nc1ccc(NC3CCOCC3)cc1)=C2
",3.7006,0.804824564735,2.442328182561349
"C[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1
",3.529,0.8424065256919999,2.1638178151905514
"CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2O)NC(=S)N1
",3.13212,0.629743316219,2.652643098304793
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
",2.5590200000000003,0.6814705098630001,1.870143991336116
"CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(F)cc1
",2.5408,0.907305185822,2.541478263139957
"CCOc1ccc(NC(=O)CCCNC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)cc1
",0.1526,0.571247345476,3.496189851444832
"COc1cccc([C@H](C)CC(=O)Nc2cnn(-c3ncccn3)c2)c1
",2.8032,0.7430327674449999,2.774631230172924
"COc1cccc(-c2noc(CSc3nc(-c4ccccc4)cn3N)n2)c1
",3.6148,0.393658979415,2.344524209160319
"Cc1cc2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C
",1.29384,0.8653548454180001,3.4138855643182424
"O=C(CON=C1CCC2(CC1)OCCO2)Nc1ccccc1Cl
",2.9682,0.848557426751,3.0929588025613888
"C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccccc1Br
",4.3397,0.7956537433490001,2.2930723076063426
"COc1ccc(NC(=O)[C@@H](C[NH3+])CC(C)C)cc1Br
",2.3004,0.8418638114300001,3.0875710189687635
"CCc1noc(C[NH+]2C[C@@H](C)C[C@H](N)C2)n1
",-0.616,0.749712543669,5.146757694110127
"CC[C@H](C)C[NH+](C)[C@@H](C)c1ccc(C(=O)[O-])o1
",0.2649,0.793194686195,5.135137339063889
"Fc1ccc([C@H](CC(F)(F)F)NCc2ccc3c(c2)OCCO3)cc1
",4.3802,0.773486903837,2.7076121619172344
"Cc1csc([C@H](C#N)C(=O)[C@H]2Cc3ccccc3S2)n1
",3.3448,0.855922776338,3.5890480590113745
"CCCc1cc(NC(=O)CNC(=O)c2cc(F)cc(F)c2)n(C)n1
",2.0193,0.8514446383550001,2.315015321472534
"C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)C1
",1.229,0.744665591488,4.781929276787328
"CCOC(=O)c1cccc(NCC(=O)N2CCc3ccccc3C2)n1
",2.2551,0.848081036785,2.2053704669458742
"O=S(=O)(/C=C\c1ccccc1)/N=C(\[O-])c1ccc(Br)s1
",2.6182,0.611042149872,3.012919641545285
"C[NH+](Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)CC1CCOCC1
",3.7859,0.483670928552,3.58410878121072
"C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(C#N)cc1
",4.22518,0.569906315298,2.8548970094474684
"COC(=O)N[C@@H](C)C1=N[C@H](c2ccccc2)c2ccccc2NC1=O
",2.9136,0.895878862987,3.312831044986749
"Cn1cc(CN2CCO[C@H]([C@@H]3CCCO3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
",2.3751,0.5923202990209999,3.3328370482545955
"CC(C)N(C)C(=O)NC[C@@H](CCO)c1ccccc1
",2.2024,0.829719672199,2.704547872432043
"CC(C)CCNC(=O)CNC(=O)c1c[nH]c2ccccc12
",2.06,0.763946057692,1.9573492266903187
"Cc1noc(C)c1CNCCc1cccnc1
",2.01874,0.803713614381,2.141508026110573
"Cc1ccc(C(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)cc1S(N)(=O)=O
",2.14902,0.904020671516,3.0031220175678275
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccc2ccccc12
",2.1977,0.7308366179119999,2.687082003581125
"CCC(CC)n1nccc1C(=O)N1CCc2c([nH]c3ccccc23)C1
",3.924,0.758536390641,2.6512935438689507
"Cc1cc2c(n1C)CCC[C@H]2Nc1snc(Cl)c1C#N
",3.8046,0.88976781485,3.722311998178928
"COc1ccc(OC)c(CSc2nc3nn(-c4ccccc4)c(O)c3c3[n+]2CCCCC3)c1
",4.4495,0.247598850513,3.006242487705812
"Cc1cc(F)ccc1NCC(=O)N1CCc2ccccc21
",3.13532,0.926248202627,1.9606497742783249
"Cn1c(SCCC(F)(F)F)nnc1-c1ccncc1
",2.9216,0.8043093320199999,2.39304052552742
"CCC(=O)N(CCOC)c1nc(-c2ccc(OC)cc2)cs1
",3.2081,0.7740106374179999,2.1557102058219915
"CC(C)c1ccc(CNC(=O)[C@H]2CCC[NH2+][C@H]2C)cc1
",1.7881,0.870571366074,3.685802917310971
"COc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccc(C)c(Cl)c1
",4.92584,0.632990052276,3.155022981696919
"Cc1nn(C)c(C)c1C(=O)NC1(C(=O)N[C@@H](C)c2ccccc2Cl)CCCC1
",3.61034,0.781221950797,2.9263739522453576
"COc1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1
",2.96982,0.844663289545,1.8247884480183776
"CC(C)(C)C1CCC(OC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1
",3.528,0.609784136102,3.492636875325756
"CC(C)CCN(C)C(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",2.8937,0.842823721551,2.507198973733203
"COc1ccccc1CNC(=O)CNC(=O)N1CC(=O)Nc2ccccc21
",1.4797,0.7515605552060001,2.1874242635363235
"O=C(NCc1nnc2n1CCC2)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1
",-0.7482,0.748715297571,3.9990985898402833
"C/C(=N/NC1[NH+]=c2ccccc2=[NH+]1)c1ccccc1
",-2.602,0.429216049042,3.86259674572232
"Cc1cccc(N(C)C(=O)C2CCN(C(=O)N(C)C)CC2)c1
",2.35142,0.842389415588,2.1840279725713714
"O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NC1CCCCCCC1
",3.529,0.6819624190479999,2.4436369932320563
"N#Cc1ccc(/C=C/C[NH+]2CCC[C@H]2C[C@H](O)c2ccco2)cc1
",2.33548,0.8586052035770001,4.576519605169397
"CCc1ccc([C@@H](C)NC(=O)NNc2ccc(-n3cccn3)nn2)cc1
",2.612,0.591547186607,2.9192451757676343
"C[C@@H](SCc1ccnn1C)c1nc(-c2ccccc2)no1
",3.4645,0.706341851995,3.015081369787845
"CCc1[nH]c2c(CNC(=O)C[NH+]3CCC[C@@H](O)C3)cc(C)cc2c1C
",1.00294,0.662895899364,4.428847259195075
"C[C@H]1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)coc23)C[C@H](C)O1
",4.4282,0.675228025613,3.224290723057366
"CC[C@@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)NC1=O
",4.0926,0.373633828715,3.493463718936312
"CC(=O)c1csc(C(=O)OC[C@@H]2CC[NH+](Cc3ccccc3)C2)c1
",2.2125,0.647379504834,4.146678287113564
"Cc1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])ccc3OC(C)C)ccc12
",4.37582,0.348366566893,2.262327807991868
"O=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CCCC1
",3.7241,0.876262793256,2.138755856889917
"CCC1(NC(=O)NCCc2cccc(C(=O)OC)c2)CCC1
",2.6476,0.791164771454,2.261901162987513
"O=C(CC1CCCC1)N1CCc2nc([C@@H]3CCC[NH2+]C3)ncc2C1
",1.3824,0.920915305117,3.8709454090372213
"CN(NC(=O)c1ccc(I)cc1)c1ccccc1
",3.0724,0.672189722435,1.9998977789330912
"CC[C@H]1C(=O)NCC[NH+]1Cc1ccc2c(c1)CC(C)(C)O2
",0.6934,0.8748976934639999,4.587967183029668
"COCCSc1ccccc1C(=O)N(C)C
",2.1269,0.584285604444,1.989173999823857
"Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccc(N3CCCC3)c(F)c2)n1
",3.0577400000000003,0.896330846634,2.6362512301729257
"CC(=O)c1ccc(NC(=O)[C@H](C)Cn2cncn2)cc1
",1.7555,0.847502517917,2.5184185915855224
"CSc1cccc(NC(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)c1
",5.22256,0.574442251713,2.1506943828906517
"C[C@H](CNC(=O)NCc1nnc2ccccn12)Cc1cccs1
",2.4688,0.729132013541,2.9125599506670152
"Cc1ccc(CCCC(=O)N(C)[C@@H](C)c2ccccc2)s1
",4.59882,0.729646538916,2.5177845009995075
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1O
",2.7768,0.813871060975,3.4892983183482915
"C[NH+]1CCN(C(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)CC1
",-2.8676,0.6714525715180001,3.706884468743176
"C[C@H](O)[C@H](C)S[C@@H]1CCN(c2ccccc2Cl)C1=O
",2.9478,0.920504416442,3.63278496702004
"CCOC(=O)/C(C#N)=N\Nc1ccccc1
",1.54118,0.475687204921,2.225766936886794
"CC1(C)Cc2c(sc(NC(=O)C(=O)NC[C@@H]3CCCO3)c2C(N)=O)CO1
",0.932,0.680381315742,3.15942102192148
"C[C@H](c1ccncc1)N1CCC([NH2+]Cc2cn(C)nc2-c2cccs2)CC1
",2.8326,0.708267187566,3.841950162260788
"O=C(CCC1CCCC1)N1CCC[C@H](c2n[nH]c3nccnc23)C1
",3.0293,0.926093521124,3.1933048889938838
"CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)NCc1ccccc1CO
",3.3845,0.706899436462,2.5186598016014976
"CC(C)[C@H]1C[NH+]2CCCC[C@@H]2CN1CCS(C)(=O)=O
",-0.1914,0.805340969701,5.005753606073294
"Cc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccccc2O)cc1C
",2.70624,0.518808809721,1.9440037445378469
"CC(C)[NH2+][C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1Cl
",2.9128,0.901354025736,4.019535847737228
"CCCc1ccc(-c2ccc(C#N)c(=O)[nH]2)cc1
",2.86608,0.886642903622,2.1119348830054907
"CCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
",1.2889,0.859441188811,3.2686729460507564
"CN(Cc1ccncc1)[C@@H]1CCC(C)(C)[C@H]1[NH3+]
",1.3125,0.866423243048,3.867741183301823
"C[C@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3nc[nH]n3)cc2[N+](=O)[O-])C1
",2.4475,0.649438061839,3.5368285778763955
"O=C1COc2ccc(NC(=O)c3c(O)cc(F)cc3F)cc2N1
",2.2536,0.793609143053,2.3620332825892185
"Cc1c[nH]nc1[C@@H]1CCCN(c2cnccn2)C1
",1.89212,0.880178798517,3.3694778583045966
"C[C@H]([NH2+][C@@H]1CCCCC[C@@H]1C)c1cc(F)cc(F)c1
",3.5580000000000003,0.787892941755,4.125862632533047
"COc1cc(NS(=O)(=O)c2ccc3c(c2)C(=C(C)C)C(=O)N3)cc(OC)c1OC
",3.2587,0.686876956392,2.4472100042865623
"O=C(CN1CCN(C(=O)COc2ccc3c(c2)CCC3)CC1)Nc1ccc(F)cc1
",2.4761,0.7928430960449999,2.029458648122805
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)N[C@@H](C)c2ccncc2)C1
",1.9549,0.92891121903,3.31481676240498
"C[C@@H](CNC(=O)c1cccc(-n2cnnn2)c1)[NH+]1CCC[C@@H](C)C1
",0.0954,0.8372986333820001,4.311322557868869
"CCCCNC(=O)NCCc1ccc(-c2csc(C)n2)s1
",3.82182,0.737544527765,2.3158820819706314
"O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1O
",2.0341,0.4490043584100001,2.781264016527416
"COCc1cc(OCc2cccc(F)c2)nc(N2CCOCC2)n1
",2.1777,0.810103439167,2.326412803990019
"CCc1ccc(C(=O)OCCc2c(C)n[nH]c2C)cc1[N+](=O)[O-]
",2.89664,0.497482581364,2.402862849896909
"O=C(NCCC[NH+]1CCC(c2ccc(F)cc2)CC1)C(F)(F)F
",1.6566,0.628781593142,3.4902481864353714
"CC(=O)Nc1ccc(NC(=O)CNc2ccc(NC(=O)C(C)C)cc2)cc1
",3.2901,0.592187651242,1.81408350029956
"Cc1nn(CC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)cc1Br
",3.46314,0.6300608970220001,2.8139296478759057
"Cc1cc(N)cc(C)c1S(=O)(=O)N[C@@H](C)c1ccco1
",2.5181400000000003,0.8472146035600001,2.7986675842595155
"CCc1ccc([C@H](C)NC(=O)[C@H](C)[n+]2cc(CC)ccc2C)cc1
",3.84572,0.778848586114,3.2307999958396216
"Cc1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)n1
",0.76322,0.859262436569,2.702508114298377
"Cc1cc(N(CCC(F)(F)F)CC2CC2)nc(-c2ccccn2)n1
",4.01582,0.770541947324,2.657759325229973
"CCn1ncnc1C[C@H](O)C(C)(C)OC
",0.6264,0.793216701811,3.4276111897232746
"COc1cccc(C(=O)n2ccn(S(=O)(=O)c3ccc(C)cc3)c2=O)c1
",1.89232,0.702257038044,2.2579506433098158
"O=C(Cn1cnc([N+](=O)[O-])c1)c1cnc(N2CCCCC2)s1
",2.121,0.477282504188,2.8203057747691744
"Cc1ccc([C@@H]([NH2+]C(C)C)c2ccc(F)cn2)c(C)c1
",2.89874,0.904157958202,3.565138866310797
"Cc1cc([C@H](C)N2C[C@@H]3CCC[NH+]3C[C@@H]2C)c(C)s1
",2.17734,0.874508352193,5.214868659252474
"CC(C)Oc1cccc([C@@H]([NH3+])c2ccc(F)c(Cl)c2)c1
",3.5976,0.89588354454,3.061186698478627
"C[C@H]1CCCC[C@]1(O)C1(C[NH3+])CCC(C(C)(C)C)CC1
",3.3922,0.7852782822509999,4.207778558336612
"COc1ccc(-c2cc(NC(=O)c3ccc(F)cc3)ccc2OC)cc1
",4.7622,0.688902416143,1.6276689905031605
"CCC(CC)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",4.463,0.847099029879,2.1533170952332306
"CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(C)c(C)c3)cn2)CC1
",0.68684,0.826087717355,4.0464570054074125
"O=C(Cc1ccccc1)N1CC[NH2+]CC1
",-0.3653,0.728436507507,3.0562677341885323
"O=S(=O)(CC1CCC1)NC1(c2ccc(F)cc2F)CCOCC1
",2.69,0.888830112686,2.8063520325892193
"O=C1CCC(c2ccccc2)(c2ccccc2)CN1CCc1noc(C2CC2)n1
",4.0982,0.615006324875,2.5881954192587813
"Cn1cc([C@H]2CCC[NH+]2Cc2nnnn2C2CC2)cn1
",-0.3385,0.858015632994,4.746961405374631
"CCS[C@H](C(=O)NCc1cc(F)cc(OC)c1)C(C)C
",3.2282,0.8267288054620001,2.791975276567205
"COc1ccc(C2(CNS(=O)(=O)c3cnn(C)c3)CCCCC2)cc1
",2.6091,0.853667186207,2.430189264345657
"C[C@@H]([NH2+]C[C@](C)(O)c1ccc(F)cc1F)C1CCCC1
",2.3144,0.856424014136,3.96882270752076
"CCN(C)c1ccc(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)cc1
",3.773,0.788078871349,2.2091025122155568
"COC(=O)c1ccccc1NC(=O)Cn1c(SC)nc2ccsc2c1=O
",2.6052,0.408646882132,2.2846476138050718
"Cc1c(CC(=O)[O-])c(=O)oc2cc(OCc3c(F)cccc3Cl)ccc12
",2.76532,0.636923914804,2.603067951002122
"COC(=O)c1ccccc1-n1c(C)cc(CO)c1C
",2.37304,0.8614942029000001,2.1250634405659383
"CCOc1ccccc1C(=O)N1CCN(c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)CC1
",2.22064,0.7021335447239999,2.9795176498533213
"CC(C)C[C@H](O)C(C)(C)[NH+]1CCCCCC1
",1.6309,0.757367327107,4.477959596357137
"C[C@H]([NH2+]Cc1cccnc1)c1ccc2c(c1)OCCO2
",1.6774,0.927547688732,3.463590704641957
"O=C(C1CC1)N1CC(c2nc(-c3ccccn3)no2)C1
",1.4674,0.852457824551,2.3007821921525706
"CC(C)OC(=O)Cn1c(CN(C)C(=O)c2cccnc2)nc2ccccc21
",2.6551,0.624656248947,2.270654909206442
"Cc1cc(C)c(S(=O)(=O)NCC[NH+]2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1
",1.4048200000000002,0.615647972703,3.4002424282848964
"Cc1cc(C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)ccc1S(N)(=O)=O
",2.58172,0.87113942717,2.8855713245109484
"COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC
",4.8043,0.5230842361670001,3.3525169767228142
"Cc1ccc([C@H]2CN(C(=O)NCCc3cccc(O)c3)CCO2)c(C)c1
",3.3346400000000003,0.8690695740790001,2.724324036474496
"O=C1C[C@H](C(=O)N2CCCC2)CN1CCc1ccccc1
",1.7,0.8517717647040001,2.334136603079145
"NC(=O)CC[NH+]1CCC[C@@H]1c1ccsc1
",0.3433,0.779885394551,4.927629811385345
"CNS(=O)(=O)c1ccc(C)c(NC(=O)/C=C\c2cccc(OC)c2)c1
",2.56362,0.7739486397040001,2.034041871628148
"Cc1ccc(-c2cc(C(=O)N3CCC(C)(C)C3)c3c(C)noc3n2)cc1
",4.3787400000000005,0.659623870806,2.4195812281359483
"Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)c(C)c1
",4.02116,0.5533816431849999,2.3057520621885037
"CC(C)COC(=O)CSc1nnc2c(n1)[nH]c1ccccc12
",2.7974,0.572063911474,2.4264200604834603
"COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccsc2)c1
",4.0746,0.737396079424,3.4896812301729243
"CC[C@@H]1COCCN1C(=O)NC[C@H]1CCO[C@@H]1c1ccccc1
",2.5846,0.925854943495,3.4571025164198987
"COCc1ccc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1
",2.3763,0.926071391971,3.3312312485811866
"CCc1cc(C(=O)OC)c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1
",2.4086,0.484728533528,4.49176949705093
"O=c1c2cc(Cl)ccc2ncn1CN1CCN(c2ncccn2)CC1
",1.6196,0.7162582152670001,2.3199842182630483
"C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.6802,0.615526552698,2.5742902910052727
"C[NH+]1CCN2CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1
",-0.9551,0.7246557322149999,4.06493595987552
"CC[C@@H]1CC[NH+](Cc2cn(C)nc2-c2ccncc2)C1
",1.2969,0.919792208856,4.3939990711571255
"CCN(CC)c1ccc(CNC(=O)N[C@@H](C)c2ncc(C)s2)c[nH+]1
",2.6722200000000003,0.804768255047,3.935191213600536
"O=C(CNC(=O)c1cnc([C@H]2CCCO2)s1)OC1CCCCC1
",2.6003,0.832841611433,3.0914501917691983
"COCCCOc1cccc(NC(=O)N2CCc3cc(F)ccc3[C@H]2C)c1
",4.3922,0.732710148741,2.6569924693208176
"C[C@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1cccs1
",2.7038,0.7613440407050001,4.308973342978561
"O=[N+]([O-])c1cc(I)ccc1SC[C@H](O)CO
",1.6447,0.366280175698,3.036114515856241
"C[C@@H]1C(=O)NC(=O)C[C@@H]1c1ccc(C2CC2)cc1
",2.3302,0.811270650198,3.0537110094499087
"CC[C@H](C#N)NC(=O)CN(CCc1ccccc1)C(C)=O
",1.49598,0.833549665846,2.7000000070013943
"O=C(C=C1CCSCC1)N(Cc1ccco1)CC(F)(F)F
",3.6239,0.774353792452,3.1595075056994446
"C[C@@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1CCl
",2.0313,0.700458789473,3.667791540263973
"Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1
",2.92132,0.7809737220280001,2.3573521096804573
"C[C@H](NC(=S)NNC(=O)/C=C/c1cccc(C#N)c1)C1CC1
",1.86528,0.452081110988,2.9754758606407936
"Cn1c(CO)cnc1SCC(=O)Nc1ccccc1OC(F)F
",2.2446,0.756058015968,2.3426897729738343
"Cc1noc(C2CCN(C(=O)[C@H](C)Sc3ccccc3)CC2)n1
",3.2648200000000003,0.791600140054,2.697714172564522
"Cc1c(F)cccc1NC(=O)[C@H]1COc2ccccc2O1
",2.91262,0.915665832253,2.440566691351528
"COc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1Br
",4.2379,0.7276674231999999,1.8748557657617864
"C[C@@H](O)c1cnc([C@H]2CN(C)CCO2)s1
",1.1995,0.8360005683830001,3.759597713250922
"O=C([C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCCCC1
",2.1911,0.839998109253,2.3930351528899902
"C[C@@H]1CCCC[C@H]1[NH2+]CCCOC1CCOCC1
",1.7142,0.7401452480509999,4.224348193775018
"CCc1c(C)nn(CCNC(=O)c2cn[nH]n2)c1C
",0.61044,0.841365038874,2.600126737428728
"C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2CC)c1
",5.126,0.53220636376,2.806470510250957
"COc1ccccc1NC(=O)[C@H](C)Sc1nc2sccc2c(=O)n1C
",3.1229,0.54067101983,2.607599581821276
"C#CCOc1ccc(NC(=O)C(=O)N[C@@H](CC)c2ccncc2)cc1
",2.2996,0.627049657966,2.7427150871610055
"Cc1ccn2/c(=N/C(=O)C[C@H](C)C(C)C)[nH]nc2c1
",2.08032,0.921919483519,3.7317194700651783
"COc1ccc(-c2nc(C)c([C@@H](C)NC(=O)C[C@H]3CCCO3)s2)cc1
",3.87342,0.821958617023,3.0025172855067925
"COCCNC(=O)c1ccc2c(c1)OCCCO2
",1.2241,0.827363447043,1.9038080295422104
"COc1ccc(NC(=O)NC2(CO)CCCC2)cc1OC1CCCC1
",3.4432,0.720128193935,2.355651236176642
"C[C@@]([NH3+])(CO)CCCN1CC[NH+]2CCC[C@@H]2C1
",-1.8776,0.5623106869219999,5.8193621467561965
"Cc1nnc(N[C@@H]2CCc3cc(N)ccc32)s1
",2.52812,0.7979261424770001,2.8948481456955517
"CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)C[C@H](C)c1ccccc1
",1.332,0.797835313081,3.0136144450526965
"CN(Cc1ccc(OC(F)F)cc1)C(=O)N[C@H]1CC=CCC1
",3.5381,0.825409518217,2.8544420608604586
"CCO[C@H](CC)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.1344,0.886917759891,2.9994589612670155
"C[C@H]1CO[C@H](CO)CN1Cc1ccc(CSC(F)F)o1
",2.317,0.8749465628219999,3.7161309392889916
"COCCc1ccc(OC(=O)c2nnn(-c3cccc4ncccc34)c2C)cc1
",3.53202,0.362691534552,2.3154132731695767
"Cc1nc(C[NH+]2CCC(CNc3c(C#N)c(=O)n(C)c(=O)n3C)CC2)oc1C
",-0.5324800000000001,0.7422397911480001,3.939784567639686
"CCn1cc(CN(C)C(=O)Cc2c(C)[nH]c3c(C)ccc(C)c23)c(C)n1
",3.819080000000001,0.7354116607600001,2.6530160550107897
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)CCc1c[nH]c2c(C)cccc12
",3.60492,0.805722755716,3.621507648871265
"CC(=O)c1cccc(OCC(=O)Nc2ccc3c(C)n[nH]c3c2)c1
",3.0914200000000003,0.6979674283509999,2.1281391388316475
"COc1ccccc1-c1ccnc2ncnn12
",1.7999,0.672935272941,2.2023490433790176
"C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)Cc1cnc(C2CC2)s1
",2.2739,0.8103136285349999,3.7113765269825114
"CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](C)N2C[C@@H](C)O[C@H](C)C2)cc1
",2.6048,0.843620169603,3.025324688723829
"C[C@H]1OCC[C@H]1C(=O)N[C@@H](c1ccc(F)cc1F)C(C)(C)C
",3.5932,0.9030346598,3.6144927324022667
"CCCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
",3.3915,0.895536953328,2.150213251733881
"CCOc1ccc(C(=O)Nc2ccc(OC)c(NC(=O)c3cccc(C)c3)c2)cc1
",4.90692,0.561558076533,1.7553922227834418
"Cc1ccc(S(=O)(=O)N2CC[C@@H](C)[C@H](O)C2)cc1C(F)(F)F
",2.40522,0.901755364188,3.076284617037324
"C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)c2c[nH]c3ccccc23)C1=O
",4.1246,0.477048756325,2.773114757593856
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)c1ccc2c(c1)CCC(=O)N2
",4.4889,0.824068215828,3.098041611383193
"O=c1[nH]nc(CN2CCC[C@@H]2C[C@H](O)c2ccc(F)cc2)[nH]1
",1.3252,0.7863548702069999,3.444858281304091
"COc1cccc(CN[C@@H]2C[NH+]3CCC2CC3)c1OCc1ccc(F)cc1Cl
",2.8334,0.7379438515569999,4.431452865706682
"Cc1ccc2c(c1C)OC[C@H]2[NH2+]Cc1ccco1
",2.09354,0.9013226127,3.958743940698256
"COc1ccccc1[C@@H](C)N(C)C(=O)c1ccc[nH]1
",2.8565,0.909382339011,2.6634582553727584
"O=C(NCc1ccccn1)C(=O)Nc1cccc(Oc2ccncc2)c1
",2.5238,0.690200624447,2.078804995536535
"CCc1ccc(OCC(=O)N[C@H](C)C2CC2)cc1
",2.5425,0.837094103911,2.221112343065119
"C/C=C(/C)C(=O)NCc1ccc(C(=O)NCC[NH+](C)C)cc1
",0.1433,0.644102780198,3.046396434109834
"O=C(NCc1cccc(OCC2CCC2)c1)c1ccc(-c2n[nH]c3ncccc23)[nH]1
",4.0619,0.4191087773610001,2.649252878892037
"CN1CCc2nc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)sc2C1
",3.2753,0.816347809996,2.7355306155820216
"CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C[C@H]2CSc3nc(C)cc(=O)n32)n1
",2.78722,0.3914096567,3.670102561439124
"COc1ccc(Cc2nnc(NC(=O)NCCc3ccccc3)o2)cc1
",3.0332,0.6745704246879999,2.035898315374592
"CC(C)C1CCN(C(=O)NCCCC[NH+]2CCN(C)CC2)CC1
",0.6745,0.717586775032,3.5786832049264974
"COc1ccc2[nH]cc(CC(=O)Nc3ccccc3C[NH+]3CCCC3)c2c1
",2.5364,0.628455188953,3.1641306356452272
"Cc1ccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)[nH]n2)cc1C
",4.26828,0.64149150134,2.2815629418622603
"C=CCN1C(=O)S/C(=C\c2ccc(OC(C)C)c(Cl)c2)C1=O
",4.3495,0.566842828461,2.3695595110329113
"Cc1cc(Cl)ccc1NC(=O)N1CCCC1
",3.27612,0.786847194361,1.6597207830406386
"Cc1nnc(C[NH+](Cc2c(F)cccc2N2CCCC2)C(C)(C)C)o1
",2.5009200000000003,0.901679086411,3.7958171642388585
"O=C(NCc1nnc2ccccn12)Nc1cnn(-c2ccccc2)c1
",2.2367,0.60072622264,2.2744811738065813
"O=C(Nc1cc(-n2cnnn2)ccc1N1CCCC1)c1ccccc1C(F)(F)F
",3.5336,0.7057282151000001,2.345135913180167
"CN(Cc1ncn(-c2ccccc2)n1)CC(C)(C)CN1CCOCC1
",2.0575,0.7734840367810001,2.683553159253566
"CC(=O)Nc1ccc(C)c(NC(=O)C(=O)N[C@@H]2CCCC2(C)C)c1
",2.58682,0.742147364226,2.812035756566182
"Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2CN(C)c2ccccc2)c(Br)c1
",2.8797200000000003,0.752783597476,3.970486361902944
"CC(=O)Nc1cccc(NC(=O)[C@H]2C[C@H]2C)c1
",2.2395,0.8412812332690001,2.425461563291861
"Cc1nn(C)c(N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)c1[N+](=O)[O-]
",3.23222,0.673564266059,3.376354058354904
"C[C@H](Cn1cccn1)Nc1sccc1[N+](=O)[O-]
",2.3534,0.655132174349,3.241726383529146
"COc1cccc(C(=O)N2CCC[C@H]2[C@H]2CCC[C@@H]2O)c1
",2.4608,0.929123721781,3.0023859161170403
"C[C@@H](NC(=O)c1ccc(-n2cccc2)nc1)c1ccc(-n2cccn2)cc1
",3.549,0.579874207839,2.740833901306553
"CC[C@H]1CC[C@@H](N2CCO[C@H](c3nccs3)C2)C1
",3.0951,0.829892971729,3.676914456074464
"CN(Cc1ccccc1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
",0.8725,0.655629716235,2.2841881156841755
"CC(C)N1C[C@@H](C(=O)[O-])CC1=O
",-1.0068,0.560381658781,3.495384086421488
"CC(C)C[C@H](C)N1C(=O)c2ccc(N)cc2C1=O
",2.2994,0.658235830335,2.700635804603582
"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2nnc(C)c(=O)n2N)cc1
",1.58092,0.603438623015,2.997196955381243
"CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccccc1
",2.568,0.843563062919,2.5343154396978687
"Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12
",4.59152,0.27555224995,2.529315890664422
"Cc1c(C(=O)N2C[C@@H](C)O[C@H](c3ccc(F)cc3)C2)cnn1C(C)C
",3.51372,0.8355836496340001,3.1906264851864763
"CC[NH+](CC)CCN(C(C)=O)c1nc2c(C)cc(Cl)cc2s1
",2.53572,0.875624620566,3.5588679725713717
"COC(=O)[C@]1(F)CCN(C(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)C1
",1.3181,0.6503818072199999,3.287222471808549
"CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)C=C2CCCCC2)C1
",2.3489,0.814479904623,3.5039015436845964
"c1cnc2c(c1)CC[C@H]2C[C@H]1CCC[NH2+]C1
",1.4749,0.8064295623569999,4.516287520344787
"COc1ccc([C@H]2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)cc1
",4.2275,0.791710380713,3.8408836913926594
"CCOc1nc(NCC(C)(C)S(C)(=O)=O)ccc1N
",1.2976,0.827947261058,2.807597558909132
"Cc1nc2ccc(NC(=O)C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2o1
",3.45242,0.6533263510639999,2.2556690831242
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1
",3.55702,0.5329243428320001,2.7373893103140805
"C[C@@H]1CC[NH+]1[C@@H](CO)C(=O)[O-]
",-3.2257,0.468964630629,6.16121337468767
"CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)COc2ccccc2)n1
",3.3565,0.4657365462520001,2.656394455547081
"Cc1nn(C(C)C)c(C)c1[C@H]1CC(=O)Nc2cc(N3CCNC3=O)ccc21
",3.08454,0.8641941607799999,3.356379801988149
"c1ccc2c(c1)CC[C@@H]2Nc1ncnc2[nH]ncc12
",2.4523,0.7335177939740001,2.8848661844843613
"C[C@@H]1CN(C(=O)c2ccc(O)cc2)C[C@@H]1C
",2.1202,0.788596217965,2.740407625239893
"O=C(CN1C(=O)CC2(CCCCC2)C1=O)NCCc1ccc(Cl)cc1
",2.7081,0.8150594490209999,2.6673666581252546
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc2c(c1)CCC2
",1.97492,0.830090449901,2.5307716472267643
"O=C(Nc1cccc(F)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1
",2.2715,0.881995066305,3.141159771476959
"C#Cc1cccc(NC(=O)N2CCO[C@@H](c3ccc(Br)cc3)C2)c1
",4.0358,0.764778713429,2.7381933999929893
"CCN1CC[NH+](C[C@@H](C)CNC(=O)N2CCC[C@@H]2c2ccc[nH]2)CC1
",0.7177,0.721717130631,4.485238358096176
"Cc1cc2ncn([C@H]3CCCCC[C@@H]3C#N)c2cc1C
",4.29812,0.693055166093,3.2430739699425484
"NC(=O)CCn1c(C2CC2)nnc1[S@](=O)Cc1ccc(F)c(F)c1
",1.6169,0.82494361795,3.256100210573713
"COc1ccccc1NC(=O)C[NH+]1CCS[C@@H](C(C)C)C1
",1.29,0.871086880044,4.230419595024451
"CCCC1CCC(=N/[NH+]=C(\[S-])NCCc2ccccc2)CC1
",2.1485,0.366394149022,3.3659937898790653
"O=C(CCn1ccccc1=O)O[C@@H]1C=C(c2ccc(Cl)cc2)CC1
",3.681,0.7567624349359999,2.9396469116986754
"N=C1[C@H](CC(=O)Nc2ccccc2)SC(=O)[C@@H]1/N=C/c1ccccc1
",3.16467,0.800441706898,3.325792204250022
"O=C(OC[C@H]1CCCCO1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",3.3061,0.695234812921,4.3929892241332285
"C=CCNc1nnc(S[C@H](C)C(=O)OC)s1
",1.7896,0.48059737245,3.0187557420718862
"O=c1n(CCSCCOc2ccccc2F)nc2ccccn12
",2.4473,0.623073723509,2.417067901561664
"O=Cc1c[nH]c2c(Br)cccc12
",2.7429,0.7379893254340001,2.4941542310910947
"O=C(CSC1=NN[C@H](Cc2cc(=O)[nH]c(=O)[nH]2)N1c1ccccc1)N1CCCCCC1
",1.4484,0.6524565427210001,3.4134129283679098
"O=C(c1ncoc1-c1cccs1)N1CCC[C@@H]1c1cccnc1
",3.7754,0.713329048334,2.9868889977393462
"O=C(NC[C@@H](O)CO)Nc1ccc(-c2csnn2)cc1
",0.6798,0.659936005542,2.765940323800676
"CCOC(=O)C1=C(CN2CCc3c(F)ccc(F)c3C2)NC(=O)NC1
",1.4529,0.8140313091410001,2.8356457416711494
"O=S(=O)(c1ccc(F)c(C(F)(F)F)c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
",2.3311,0.56142250793,2.591947735432637
"COc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
",4.2809599999999985,0.800535947404,2.0360153214725365
"Cc1ccccc1OCCCC(=O)Nc1ccccc1[N+](=O)[O-]
",3.70092,0.466413431002,1.7772346842164382
"CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1
",2.7126,0.739514024014,1.9783482329217748
"COc1ccccc1C(=O)NC(=S)Nc1ccc(I)cn1
",2.8216,0.594859509441,2.1266102436394707
"COC(=O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
",1.5517,0.632984464353,1.939815520666164
"CCCc1nc(NCc2ccncc2)c2cnn(C)c2n1
",2.3229,0.7785478235619999,2.383446394707075
"CCCNC(=O)CNC(=O)Nc1ccc2nc(C(C)C)sc2c1
",3.0674,0.750001250839,2.1738424172046016
"CCOC(=O)[C@@H](C)Nc1ncc(Br)cc1C
",2.51602,0.863282253549,2.7036587019027536
"C[C@H]1C[C@H](C)CN(C(=O)C2CN(C(=O)COc3ccccc3F)C2)C1
",2.1674,0.8406409070819999,2.9160452142834643
"COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12
",4.6334,0.540273005466,2.940657702903719
"CCOc1ccccc1NC(=O)[C@H](C)[S@](=O)Cc1ccccc1F
",3.5003,0.813547822532,2.8782773885961177
"CCCn1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)cn1
",4.0379,0.7163835844069999,2.3304803153022355
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(=O)n3c(C)csc3n1)CC2
",4.22932,0.439976878526,2.97943588354941
"CC[C@@H](C)[C@@H](C)n1c(N)nc2cccnc21
",2.6206,0.858482987774,3.2707373455196134
"C[C@H]1C[NH2+][C@@H](c2cccnc2)C1
",0.7259,0.660532809206,4.564920881129568
"C[C@@H]1CCN(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C[C@H]1O
",2.98018,0.8759170532889999,3.1052738878904713
"Cc1ccc(-c2nn(CN3CC[C@@H]([NH+]4CCCC4)C3)c(=S)o2)cc1C
",2.19993,0.85220255337,4.194506230172924
"COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(C)[nH]c(=O)c32)c(OC)c1
",2.1501200000000003,0.8576149472519999,3.2262813973970053
"Cc1cc(/C=N\NC(=O)C(=O)N2CCCCCC2)c(C)n1-c1cccc(Cl)c1Cl
",4.25364,0.427038770648,2.502676887333191
"C[C@@H]1COC[C@@H](C)N1C(=O)CNC(=O)c1cc(-c2ccccc2)on1
",1.7072,0.920599398414,3.1434984339358283
"Cc1cc([O-])c([C@@H](c2ccccc2Cl)N2CCN(c3cccc[nH+]3)CC2)c(=O)n1Cc1ccco1
",3.2507200000000003,0.407641717826,4.0064911626500415
"CCCC(=O)Nc1ccc(CNC(=O)N2CCOCC[C@@H]2C)cc1
",2.7456,0.8656651429950001,2.5244962821491974
"CC[C@@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2
",4.29172,0.409510557997,3.1441298634825188
"CS(=O)(=O)N1CCC([NH2+]C[C@@H]2C[C@]23CCc2ccccc23)CC1
",0.8779,0.901617661743,4.659330315463075
"Cc1ccc(C(=O)NNC(=O)NCc2cccc(OCC(C)C)c2)o1
",2.76702,0.6980343239110001,2.1839211262865312
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(-n2cnnn2)c1
",2.565,0.7559141759929999,3.0010388207102263
"Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)nc1
",3.66996,0.8341505967689999,2.215694018310153
"CCOc1c(Cl)cc(C(=O)N(CC#N)C2CCCC2)cc1OC
",3.65568,0.7238999752449999,2.337302753743065
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1
",1.726,0.6536581657639999,3.9117548998516334
"COC(=O)c1sccc1[N-]S(=O)(=O)c1ccccc1N
",2.511,0.689420958889,3.238841669517312
"NS(=O)(=O)c1ccc(OCCN2CC[C@@H](C[NH+]3CCCCC3)C2)cc1
",0.1035,0.735032653173,3.717931230172925
"Cc1ccc(C(=O)N(C)[C@@H](C)[C@H](O)c2ccccc2)cc1
",3.18912,0.922121105219,2.5342924134392355
"CC/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1
",4.2056,0.7229390807610001,2.9283920102379284
"CC(=O)C1=C(C)C(c2csc(-c3ccc(C)cc3)n2)=N[C@@H]1C
",4.21522,0.8178177609110001,3.1083399211704283
"CCn1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccccc1C
",3.04402,0.797490426032,2.2095390976963127
"CC1(C)CCC[C@@H]1NC(=O)NNC(=O)COc1ccccc1C#N
",1.84618,0.7377773794470001,2.9847002836349805
"CN1CCN(C(=O)CCSC#N)CC1
",0.36478,0.512797688343,2.552353958473203
"C[C@@H](NCc1ccc(-n2ccnc2)nc1)C(C)(C)c1ccccc1
",3.7232,0.7311228683069999,2.9314636341067004
"C[C@@H](CNC(=O)c1cccc(-n2cccn2)n1)N1CCOC[C@@H]1C
",1.1063,0.901093609858,3.3420060463108885
"Cc1cc(CN[C@@H]2CCc3c(sc4ncn(CCc5ccccc5)c(=O)c34)C2)on1
",3.64422,0.5019750467890001,3.0272723833778286
"CC(C)CCN(C)C(=O)C1(C#N)CCCC1
",2.57488,0.7317539689910001,2.6871499064753444
"C[C@@H]1C[C@@H]1NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
",2.6212,0.771472014336,3.3753568037376045
"CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1
",3.0775,0.667502879193,1.954821289896934
"CCOc1ccc(C(=O)[C@]2(C)CCCO2)c(Br)c1
",3.5996,0.7768420703,3.1197969584497347
"C[NH+](C)CCN1C[C@@H](C(=O)NNC(=O)Cc2c[nH]c3ccccc23)CC1=O
",-1.1492,0.507922825085,3.5360600044172985
"COc1cccc(C(=O)NC[C@H](C)N2CC[NH+](C)CC2)c1F
",-0.2171,0.8168724632709999,3.7752569451300735
"O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1cnc2nc([O-])[nH]c(=O)c2c1
",1.2426,0.8520372220360001,3.813721468464068
"COc1cccc([C@@H]2CC(c3cccs3)=NN2/C([O-])=C/Sc2nncn2C)c1OC
",2.9964,0.406299317317,3.699625404194221
"COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12
",3.8944,0.406019081994,4.110107455571344
"Cc1cc(C)c(S(=O)(=O)NC[C@](C)(O)c2cccs2)cc1C
",2.85936,0.873577677028,2.9893302090709124
"Cc1nnc2ccc(-c3noc(Cc4ccccc4Cl)n3)cn12
",3.33192,0.567093388597,2.4232821380714213
"CC(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1
",4.3157,0.77532404192,1.959364948551224
"O=C(NCC(=O)N1CCCC1)N[C@H]1CCN(c2cccc(Cl)c2)C1=O
",1.3669,0.855246378638,2.6810372973451884
"CC(=O)N(CCC[NH+](C)C)c1nc2ccccc2s1
",1.1838,0.902786219233,3.2123331234954886
"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)n2n1
",4.09054,0.462826702379,2.588469267479548
"O=C(NCCN1CCN(c2nc3c(F)cc(F)cc3s2)CC1)[C@H]1COc2ccccc2O1
",2.6527,0.629422282415,2.977698560213557
"C[C@@H](Cn1cncn1)NC(=O)C1C[C@H](C)O[C@@H](C)C1
",0.9864,0.8945251318440001,3.599437088265992
"Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C
",0.76354,0.839544701276,2.510949505029192
"C[NH2+]C[C@H](C)C(=O)Nc1ccc(OC)cc1OC
",0.4716,0.7903678372249999,3.1651103336459685
"NC(=O)C[NH2+]C1(c2nccs2)CCCC1
",-0.0389,0.7782428085690001,4.073991437229678
"COC[C@@H](Nc1nc(Br)cs1)C(C)C
",2.9885,0.890244488135,3.2909990412268817
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)N1CCC[C@H](CO)C1
",1.4049,0.884213395025,3.6209629078764087
"COc1ccc(NC(=O)c2cc(-c3cccnc3)[nH]n2)cc1Cl
",3.386,0.753994379871,2.1257866261206875
"C[C@@H]1C[C@H]1NC(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1
",1.4046,0.8719022755949999,2.848451072022032
"Cc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](CC(C)C)C(=O)NCc2ccco2)C3)c1
",3.11152,0.66900200075,3.5034592709965833
"COc1cccc(-n2nnc(-c3nc(-c4ccc(Cl)cc4)no3)c2N)c1
",3.2285,0.579877983163,2.2920891817713525
"Cc1ccc(CCC2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1
",2.02632,0.8656753847840001,3.0898858515612577
"COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CCCCC2
",4.238,0.537933673804,2.2462695369058405
"C[C@@H]1C[C@@H](c2ccccc2F)[NH+](Cc2nnc(-c3cccs3)o2)C1
",3.1032,0.780825587314,4.358850154619945
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](Oc2cc(F)cc(F)c2)C1
",-0.0319,0.8693089253540001,4.395271658569712
"Brc1cnc2ncoc2c1
",1.9853,0.65398836477,3.0617871385588025
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2
",4.0543,0.744254376758,4.2352182266268095
"CCOC(=O)NNC(=O)c1cc(C2CC2)nc2ccc(Cl)cc12
",3.1565,0.833692690243,2.2471080422046037
"O=C(NNc1ncccc1Cl)c1ccc(OC2CCC2)cc1Cl
",4.0766,0.766908796662,2.25328462504484
"C[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1
",3.4422,0.549663484309,2.6063715623275847
"CSc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1
",1.5728,0.852186741262,2.2718258485488807
"CCc1ccc([C@H](C)C(=O)N2CCN(c3cc(C)[nH+]c(C)n3)CC2)cc1
",2.52724,0.847306906584,3.4130880925221128
"Cc1nc2c(N[C@H]3CCS(=O)(=O)C3)nc(N)nc2n1C
",-0.14708,0.816586680211,3.289172432744362
"COc1cc(OC)c(-c2cc(C(=O)[O-])c3c(-c4ccc(Cl)cc4)[nH]nc3n2)cc1OC
",3.3346,0.482315583553,2.7327281067854208
"CCC(=O)Nc1cccc(NC(=O)N2CC[C@H](OCCC(C)C)C2)c1
",3.704,0.76783203243,2.593971010392705
"N#C/C(=C\c1ccc(F)cc1)c1nc2ccccc2s1
",4.49958,0.619702934095,2.143716591147406
"Cc1csc(C2(NC(=O)[C@H]3SCCc4ccccc43)CCCC2)n1
",4.36762,0.848467935283,3.4833242265577287
"O=C(CS[C@@H]1NN[C@H](c2ccncc2)N1C1CC1)Nc1nncs1
",1.1594,0.71263236285,3.995702892942518
"O=C(COc1ccccc1)NCC(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.1225,0.835250313335,4.129606211630534
"CC(=O)c1ccc(NC(=O)[C@H]2CCCc3sccc32)cc1C
",4.31772,0.8222927026919999,2.7481862295949497
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",3.1073,0.846087549348,2.734899986750335
"CC[NH2+][C@@H](C)c1ccc(SC[C@H](C)CO)cc1
",2.0514,0.7341438553149999,4.005021379701169
"CC(C)N(CCCC(=O)[O-])C(=O)[C@H]1CCCCC[C@H]1[NH3+]
",-0.0557,0.713992398222,4.202570866028919
"COc1ccc([C@H](C)NC(=O)[C@@H]2CC[NH2+][C@H]2C)cc1F
",0.9833,0.876658457183,4.0051910281392455
"CCCCCC(=O)Nc1ccc(N2CCO[C@H](C)C2)cc1
",3.4305,0.7992370764300001,2.3249166913515293
"O=[N+]([O-])[C@H]1CN=C[C@@H](Br)[C@@H]1O
",-0.1595,0.393094124243,5.088547061690323
"O=C(c1ccc(Cl)cc1F)N1CCN(c2ccncc2[N+](=O)[O-])CC1
",2.7447,0.61444920498,2.195753653759061
"CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O
",4.0902,0.524105848587,3.094929986361091
"CCc1nn(C)cc1CNC(=O)CCC(=O)c1ccc(F)c(F)c1
",2.54,0.789634854018,2.3704314053886204
"O=C1CC[C@]2(CCCN(C(=O)c3cc[nH]c3)C2)CN1Cc1ccccn1
",2.4547,0.922003666174,3.6203912993185714
"O=C(COC(=O)/C=C/c1cc(Br)ccc1F)Nc1ccc2c(c1)OCO2
",3.512,0.576540956827,2.2104910279251992
"C[C@@H](O)CN(C)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",0.8221,0.7982991718189999,4.134171970457171
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",1.08792,0.893066397099,3.2754073566959043
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",2.4642,0.839345869836,2.439620829306186
"CCC(CC)[C@@H](NC(=O)Cc1cc(C)on1)c1cccs1
",3.88072,0.81688908259,2.9846416066057646
"Cc1ccc2c(c1)N[C@H](c1ccccc1)CN2
",3.57372,0.7544940765870001,2.7303859604522227
"CCCCN(C)c1ccc(Nc2nccn(CC)c2=O)cc1
",3.2431,0.8389653714540001,2.2762945730676503
"CS(=O)(=O)CCC(=O)NCC1CCC(c2ccccc2)CC1
",2.5113,0.8735517776620001,2.060973481256237
"C[C@@H](NC(=O)N1CCC[C@H](C[NH+]2CCCCCC2)C1)c1cnn(C)c1
",1.3616,0.8726108197310001,4.26082297348079
"C[C@H]1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21
",4.349,0.573899851705,2.71214871307706
"Cc1nnc(NC(=O)[C@@H]2NN(c3ccc(F)cc3)C=CC2=O)s1
",1.40032,0.8345148367090001,3.39668189714763
"Cc1[nH]ncc1C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
",3.10662,0.867553208673,2.1186339741572655
"CSC[C@H](C)N(C)C(=O)NCc1ccc(F)cc1
",2.7186,0.887695871496,2.7006057810557014
"CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1
",3.37428,0.603304776325,3.3867071973368836
"Cc1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](C)n3cnc4ccccc4c3=O)[nH]c2c1
",3.50592,0.556516114111,3.1536578451765065
"CNC(=O)CC1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
",2.5158,0.852999237352,2.469233357186756
"C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NCc1nncn1C
",-1.2068,0.7316021360670001,4.389205626837011
"C=CCc1cc(OC)ccc1OCC[NH+]1CCCCC1
",1.8713,0.773342059228,3.5634081030837454
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1sc(C)cc1OC(F)F
",2.69092,0.802059310737,3.1626392589471384
"CCC[C@]1(C(=O)[O-])CCCN(C(=O)N[C@H]2CCOC2)C1
",0.1171,0.8151645818819999,3.7351916535747063
"Cc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2[C@@H](C)CCC[C@H]2C)cc1
",5.10922,0.38299602007,2.988119496850602
"CCc1nn(CC)c(C[NH2+]CC2(C)COC2)c1Cl
",1.2187,0.8564724574629999,3.871214170104944
"C[C@H](c1ncc(C(C)(C)C)o1)[NH+](C)CC[NH+]1CCCC1
",0.2265,0.8299696662780001,5.7599359942340485
"CCC[C@@H](C)NC(=O)CSc1nnnn1-c1ccccc1
",2.0592,0.7962787277560001,2.4581582298130678
"COC(=O)N1CC[C@@H](NC(=O)Nc2cnn(-c3ccccc3F)c2)C1
",1.9736,0.8932663408149999,2.757984859642047
"C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccccc2F)C1=O
",2.6076,0.852965087334,2.754909067659528
"O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCOCC1
",0.8355,0.703527577032,2.374078683900981
"CC(C)[C@H](NC(=O)c1cnn2c1SCC2)C(=O)Nc1ccccc1
",2.3819,0.8735861612289999,2.966624336447838
"O=C1C[C@@H]([NH+]2CCCC[C@@H]2CCO)C(=O)N1c1ccc(Cl)c(Cl)c1
",1.4451,0.7948409776369999,4.465226316666851
"COCCCn1ccc(NC(=O)c2cc(Br)cn2C(C)C)n1
",3.3168,0.748508338174,2.556656270175406
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OC(C)C)NC(=S)N1
",3.9053,0.663128306865,2.660833688627825
"C[C@@H](CNC(=O)C[C@@H](O)c1ccccc1)Oc1ccccc1F
",2.8329,0.819686856715,2.7355564215205845
"CN1C(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2C1=O
",2.1007,0.646306800765,2.222563571050756
"COC(=O)c1sc(NC(=O)c2cccc(Cl)c2)nc1C1CC1
",3.7128,0.839747723471,2.1789649713103394
"CCn1nc(C)c(NC(=O)N2CCC[C@@H]2c2ccccc2)c1C
",3.88884,0.904023065506,2.567075743301478
"CC[NH2+][C@H](C)[C@@H](C)Cc1nc(C)c(C)s1
",1.91034,0.8228383255320001,4.483569086877295
"Cc1ccc(CCNC(=O)NCCC(=O)N2CCCCCC2)cn1
",2.02442,0.840923162187,2.080826783923129
"CC(=O)Nc1c(C)cc(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)cc1C
",4.43874,0.768307554858,3.1699809149205387
"CC(C)[NH2+]CC/C=C/Cc1ccccc1Cl
",2.8006,0.576302468768,3.400794629194486
"CC(C)CCN1C(=O)CCc2cc(NC(=O)c3cccc(Cl)c3)ccc21
",4.9176,0.776969869581,2.0633007223403723
"Cc1[nH]nc(C(=O)Nc2ncccc2Br)c1[N+](=O)[O-]
",2.03612,0.664731520042,2.5900412512168245
"CCCc1cc(NC(=O)N2CCC[C@H]2C[C@H](C)O)n(C)n1
",2.1398,0.876941487675,3.412026365693877
"Cc1ccc(CN2CCN(C(=O)c3cnn(C)c3)CC2=O)cc1C
",1.52154,0.867328315996,2.2669629991679745
"Cc1nc(N2CCCC[C@H]2C(=O)[O-])c2oc3ccccc3c2n1
",1.79322,0.7225994073299999,3.2248959907463397
"O=C1[C@H](NCc2cccc(O)c2)CCN1Cc1ccccc1
",2.2829,0.891488033413,2.441138206952269
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H](C)C(=O)C[C@H]4C)[C@H]3C[C@@H]12
",3.6,0.544182212217,4.71111562529866
"Cn1cc[nH+]c1CN1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",1.9063,0.8667893631389999,3.9292220154908257
"COCCN1C(=O)c2ccc(C(=O)NC3=CC4=CC=N[C@H]4C=C3)cc2C1=O
",1.4919,0.8109474565639999,3.4471996621280088
"C[C@@H]([NH3+])c1ccc(SC2COC2)cc1
",1.4804,0.8282266679260001,3.7089008163748094
"COc1ccc([C@@H]2CC(c3cccnc3)=Nc3ncnn32)cc1
",2.7956,0.7414563457529999,2.8466987262461334
"CO[C@H](C)c1noc(CC[C@@H](C)CC[NH3+])n1
",0.9777,0.765199185317,4.258248184680451
"COc1cccc(N/C([S-])=C(/C(=O)c2ccc(Cl)c(Cl)c2)[n+]2ccc(C(C)(C)C)cc2)c1
",6.255,0.192989009782,3.0138344696686636
"O=C(NCCc1csc(-c2cccc(F)c2)n1)C(=O)Nc1ccc(Cl)cc1
",3.9,0.613653616412,2.0955541336661945
"O=C(NCc1ccccc1[N+](=O)[O-])[C@@H]1CCCN(CC(F)(F)F)C1
",2.4853,0.656478937193,2.6675862245597277
"Clc1ccc(C/C=C/CC[NH2+]C2CC2)cc1Cl
",3.208,0.594981682029,3.4918185049174784
"ClCCc1nc2cc(Cl)c(Cl)cc2n1CC[C@H]1CCCO1
",4.6935,0.700938526147,2.922158999043836
"CCOc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1
",2.3634,0.8217278242199999,2.240143859512296
"CCN1/C(=C/c2sc3ccc(Br)cc3[n+]2CC)C=Cc2ccccc21
",5.8654,0.481547438815,3.0095935438689505
"O=C(Cc1c(F)cccc1Cl)Nc1ccc(-n2cnnn2)cc1
",2.636,0.7946812802590001,2.0706348778689385
"Cc1c(C#N)c(NC(=O)C[NH2+][C@H](C)c2cccs2)n(Cc2ccco2)c1C
",2.94252,0.65146206688,3.758961218992199
"C[C@H](Cn1cccn1)c1nn2c(C3CCCC3)nnc2s1
",2.8436,0.737961989851,3.416689867530188
"Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
",3.68202,0.479015344664,2.522749307463465
"CCc1noc(CN(C)C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)n1
",2.8943,0.82151022303,2.8409854730724082
"COc1cccc([C@H]2SC[C@@H](C(=O)[O-])N2C(C)=O)c1
",0.4076,0.818981959856,3.4458694973967123
"C[C@H](NC(=O)N[C@H]1CC[NH+](Cc2ccccc2)[C@@H](C)C1)C(=O)NC(C)(C)C
",1.2248,0.632341048221,4.311908753704526
"CC[C@H]1CCCN(C(=O)CC2([NH3+])CCC2)C1
",1.1897,0.7798404110510001,3.5391036441697885
"CCOc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1C
",3.76352,0.7840090440549999,2.387296191608252
"c1ccc2c(c1)SCCCN2Cc1nnc(C2CC2)o1
",3.4494,0.8463291645029999,2.549672509863408
"CCc1c(NC(=O)N2CC[C@@H](C)[C@H](O)C2)noc1-c1ccc(Cl)s1
",3.8535,0.833408470788,3.660583014313685
"CC1(C)C(=O)N(Cc2ccc(Cl)cc2N)S1(=O)=O
",1.3728,0.8425954092010001,2.9887993867120457
"COc1ccc(NS(=O)(=O)c2ccc(C(=O)/C=C/c3cccc(O)c3)cc2)cc1
",4.0977,0.435784570927,2.009310512515597
"N#CC1(NC(=O)c2cc(-c3ccc(Cl)s3)on2)CCCCC1
",4.01278,0.885842879249,2.7143013791647785
"O=C(CS(=O)(=O)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",2.8279,0.769812898246,2.108203994366804
"COc1cccc(NC(=O)CSc2nnc3[nH]c(=O)c(C)nn23)c1
",0.8604200000000001,0.6688034948120001,2.519490496297712
"CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
",3.1281,0.568162887182,2.8608095950535213
"CC(C)c1sc(NC(=O)CN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1
",4.1682,0.621239943494,2.239187060357997
"COc1cccc([C@H](CNC(=O)Cc2coc3cc4c(cc23)CCC4)[NH+](C)C)c1
",2.4746,0.647964085681,3.559229901615746
"Cc1nnc(SCc2ccc(F)cc2Cl)n(N)c1=O
",1.74532,0.6954908682800001,2.3118853340570613
"CNC(=O)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1
",1.5502200000000002,0.892305864606,3.282762917626317
"C[C@H](Oc1cccc(Br)c1)C(=O)N[C@@H](C)c1nc2ccccc2o1
",4.235,0.680843055389,2.8948158535113606
"Cn1ccnc1[C@@](O)(CCNc1ccc(C#N)cc1F)C(F)(F)F
",2.68298,0.8162079477140001,3.1971058157377787
"Cc1c(NC(=O)C[NH+](C)[C@@H](C)c2nc3ccccc3s2)cccc1[N+](=O)[O-]
",2.72732,0.501809368595,3.742396622219092
"C[C@H](CNc1cccc(F)c1C(=O)[O-])C[NH+]1CCCC1
",-0.0841,0.789259525044,4.564380679497608
"C[C@H]1CCCN(C(=O)Nc2ccccc2Cc2ccccc2)C1
",4.5412,0.847749333803,2.245822177991929
"CCC[C@@H](C)[C@H]([NH2+]CC)[C@@H](C)c1ccncc1
",2.5732,0.771347375985,4.2950105305532515
"O[C@H]1CCCc2sc(-c3ccc(F)cn3)nc21
",2.7139,0.842093659559,3.0769476747379363
"Cc1[nH]nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c1C
",1.98524,0.8758220552249999,3.7287164899643064
"COc1ccc(NC(=O)CC[NH+]2CCC(NC(=O)C3CC3)CC2)cc1
",0.5973,0.689669329966,3.1111860140748018
"COCCN1C(=O)NC(=N)[C@@]12CC[C@@H](C)[C@@H](C)C2
",1.83017,0.8110170529549999,4.650145360884999
"Cc1ccc(-c2nc(C(=O)N[C@@H](C)c3nnc4ccccn34)cs2)cc1
",3.65222,0.584698012983,2.7211214834599424
"CCc1n[nH]c(NC(=O)c2ccc(-n3cccc3)nc2)c1Br
",3.1726,0.7397747460259999,2.7717453352087347
"Cc1ccc(OCCNC(=O)Cc2c[nH]c3c(C)cccc23)cc1
",3.52244,0.6665372453589999,2.016123104993362
"C[C@@H]1CCN(C(=O)C=C2CCSCC2)C[C@@H](C)C1
",3.3344,0.666829765623,3.6978158963277368
"CC[C@@H]1CC[C@](C#N)([C@H](O)c2c(C)cc(C)cc2C)C1
",4.36534,0.8496025791859999,3.9296757833840017
"C[C@H]1CN(C(=O)Nc2ccc(F)cc2Cl)C[C@@H](c2ccccc2)O1
",4.473,0.831660337623,2.822044134054348
"CN(C[C@@H](O)CN1CCOCC1)C(=O)C1(c2ccc(F)cc2)CCC1
",1.3989,0.851511449561,2.9090699114916063
"ClC[C@H](Cl)Cn1c2ccccc2c2ccccc21
",4.6407,0.587686772451,2.629119088627249
"COc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1cccc(C)c1
",4.7025,0.527466296022,2.075367535201707
"CC(=O)Nc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)ccc1S(=O)(=O)c1ccc(Cl)cc1
",4.6857,0.644050775818,3.1694269495135137
"Cc1cc(C)cc(CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)c1
",2.36954,0.8290020742800001,2.6675589959193147
"Cc1nc2c(cnn2C(C)C)cc1C(=O)NNC(=S)Nc1ccccc1
",2.95202,0.48238235349,2.3415837571138205
"c1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1
",4.1244,0.788130769469,2.042097351071325
"Cc1ccc(N2C(N)=[NH+]C[C@H]2c2ccc(C)s2)cc1
",1.32154,0.875453787175,3.683839193931055
"O=C([O-])COCCNC(=O)c1cc(Cl)c2c(c1)OCCO2
",-0.3925,0.744774974668,2.7051987703669798
"CO[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1
",1.8859,0.944958772477,2.856538516018203
"COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1
",4.508,0.6210032344849999,3.2823351855571445
"CCOCCN(C)C(=O)C(=O)Nc1ccc(Br)cc1F
",2.0216,0.658208058338,2.2759286159042578
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@H]1CC=CCC1
",1.0986,0.781391845489,4.540730950278311
"Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCC1
",1.8609,0.5781536596469999,2.230820466945873
"Cc1cccc(NC(=O)C(=O)NC[C@@](C)(O)c2cccs2)c1
",2.01892,0.7584601765710001,2.808765898471816
"CCn1c[nH+]cc1Cn1cc(-c2cccc(-n3nc(C)cc3C)c2)nn1
",2.4314400000000003,0.556120364685,3.364721181771353
"CC(C)(C)CCNC(=O)Cn1c(=O)oc2ccccc21
",2.1469,0.933484905221,2.1687051660208088
"CCc1cc(C(F)(F)F)c2c(C3CCN(S(=O)(=O)[C@@H](C)CC)CC3)noc2n1
",4.1117,0.701439036803,3.5001312633553012
"NC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1
",2.9216,0.615643218206,2.1424489782370184
"CSCc1ccc(NC(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1
",4.57726,0.731444794988,2.1688594337714933
"O=C(CN1CCN(C(=O)NCc2cccs2)CC1)NC1CC1
",0.8539,0.858004813317,2.0727145659779658
"O=c1ccc([N+](=O)[O-])cn1Cc1ccccc1OCC(F)(F)F
",2.7459,0.621386136914,2.2696562564903164
"C[C@H](CC(=O)N1CCC(O)(C(F)(F)F)CC1)Cc1cccc(F)c1
",3.3102,0.834251039472,3.017602147098726
"CCCN(CCCl)c1ncnc2c1CCCC2
",2.8106,0.7510973142120001,2.650489815749504
"COC(=O)c1sccc1CSc1nnc(-c2cc(C)cc(C)c2)o1
",4.4938400000000005,0.471661179951,2.4926187768406964
"COc1cccc(Sc2ccc(N)c(OCC3CC3)n2)c1
",3.6124,0.860545872449,2.3631320819706314
"Cc1cnc(CNc2cc(-c3ccc(F)cc3)nc(-c3cccnc3)n2)nc1
",4.0552199999999985,0.548579666155,2.4271733983212003
"CN1C[C@@H](C(=O)N2CCNC(=O)[C@@H](Cc3ccccc3-c3ccccc3)C2)CC1=O
",1.949,0.8501535624429999,3.2367122280029825
"C[C@@H]1CCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C[C@@H]1O
",2.5035,0.902608657905,3.0842669158761074
"Cc1ccc(NC(=O)c2nc(C)c(C)[nH]c2=O)cc1O
",1.6530599999999998,0.78145101079,2.308159385135028
"C[NH2+]C1CC(c2ccc(F)cc2C)C1
",1.57332,0.7423909883600001,3.2894890877164293
"Cc1nc2n(n1)CCC[C@H]2N[C@@H]1C[C@H](C)Sc2ccccc21
",3.63662,0.894889685809,3.973966277871628
"COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1F
",4.10738,0.718913334457,2.2458410662397608
"CC(C)COC(=O)Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
",-0.9407,0.562651306461,3.616505827745217
"C[C@@H]([NH2+][C@@H]1C[C@@H]2CCCc3cccc1c32)C1CC[NH+](C)CC1
",1.4279,0.8512726499400001,5.343761950948551
"O=C(c1ccc(Cl)cc1)N1CCCCC[C@@H]1c1ccncc1
",4.4925,0.782167444744,2.3253995050291927
"Cc1ccc2nc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)[nH]c2c1
",4.545719999999998,0.637885567738,2.957278611383193
"O=C([O-])[C@@H]1C[C@@H](Br)C[NH2+]1
",-2.1645,0.512588614231,6.401467052222012
"O=C1CCCc2cc(OC(=O)c3scnc3C3CC3)ccc21
",3.7587,0.6205910482729999,2.6593035769669773
"COc1ccc(/C([O-])=C(\C#N)C(=O)Nc2ccccc2OC)c(C)c1
",2.2459,0.5140587397899999,2.5134920388522275
"CCOc1cc2c(cc1OCC)CN(c1cccc(C(=O)OC)n1)CC2
",3.2283,0.7292425894239999,2.287939676573848
"CO[C@H](C)C(=O)N1CCCN(C(=O)c2ccncc2)CC1
",0.7909999999999999,0.8393590540610001,2.5024809807909008
"Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+]CCC[NH+](C)C
",0.95172,0.69523090684,4.613598229813066
"Cc1cc(Br)cc([N+](=O)[O-])c1OCCC(=O)[O-]
",1.18452,0.608813028302,2.8520050433790183
"COc1cccc(NC(=O)[C@H](OC(=O)c2cc(C)oc2C)c2ccccc2)c1
",4.44184,0.613128971004,2.500007012855635
"O=C(CCc1ccc(Cl)s1)O[C@H]1CCOC1
",2.6662,0.7781089498039999,2.8841207770369213
"N#C[C@@]1(NC2CC2)CCC[C@@H](Oc2ccc(F)cc2F)C1
",3.30058,0.909686757097,3.447445409887555
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H](C)CN1CC[NH+](C)CC1
",-0.8922,0.629505750462,3.659080059604362
"C[C@H](NS(=O)(=O)N(C)C)c1ccc(N)cc1
",0.7258,0.778428050699,2.6072339638501076
"C[C@@H]1CN(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)O1
",2.8662,0.656436856071,3.014382546126443
"COC(=O)CCc1cn(C)c(=O)n(C)c1=O
",-0.8104,0.661269465752,2.2941045193043763
"Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1ccccn1
",4.49972,0.530927602574,2.504572664207036
"CC(C)c1ccccc1OC(=O)CSCC(F)(F)F
",4.0109,0.5841058830179999,2.3866941923932963
"C[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)c1ccc(Cl)c(Cl)c1
",4.5908,0.708657012898,2.464163429444394
"CS[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",2.9331,0.8786028157729999,3.1787054663219383
"CCC[C@H](C)C(=O)N(C)Cc1ncnn1C
",1.2097,0.764229590079,3.0248315104895145
"COCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)ccc1OC
",-0.8472799999999999,0.649618651791,4.1406047188089605
"CC[C@H]1CCCN1c1nc(C(F)(F)F)ccc1C(N)=S
",3.1134,0.860077554813,3.04163425092618
"CC(C)Cn1ncnc1C[C@H](CCl)c1cccc(F)c1
",3.6383,0.7419618612459999,3.025877657519588
"Cc1cccc(CN(C)[C@@H](C)[C@@H](C)C[NH3+])c1
",1.6933200000000002,0.8122254859100001,3.531192574012051
"CN(C(=O)C=C1CCSCC1)c1ncccc1F
",2.6369,0.7689418167730001,3.2672280956751734
"Cc1ccc(Sc2nsc(NC(=O)c3ccc([O-])nn3)n2)cc1
",2.11362,0.77572687882,3.0036621505962118
"CCn1nc(C)c(NC(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1C
",1.7505400000000002,0.872374237202,3.2527889828054555
"O=C([C@@H]1CCCC[NH+]1Cc1ccccc1OCC1CC1)N1CCOCC1
",1.2716,0.841589442548,3.9873172186706416
"O=C(CCSc1ccccc1)NCC1CCN(C(=O)c2cccnc2)CC1
",3.2324,0.734167980626,2.1166813659276027
"CCCOc1ccc2ccccc2c1C[NH2+]Cc1ccco1
",3.4852,0.708653224406,2.8960895110329106
"CCC[NH2+][C@@H]1CCC[C@@H]([NH+]2CCC(C)(CC)CC2)C1
",1.366,0.759503453564,5.803037347495332
"O=C(NCc1cccnc1)NC[C@H]1CCCN(c2ncccn2)C1
",1.5874,0.8794155168960001,2.6664762866103526
"COc1ccccc1[C@H]1CCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
",4.9017,0.411058833153,2.776792807832148
"CC(C)(C)OC(=O)N1CCC(O)(CC#N)CC1
",1.66208,0.762380256651,2.62950350491748
"COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Br
",4.9307,0.69630214669,2.0697695828361717
"CC(=O)c1ccc(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)cc1
",2.7398,0.8090655549500001,2.8751710279252003
"CC(C)[C@@H]([NH2+]Cc1cccc(C(F)(F)F)c1)c1cccnc1
",3.5611,0.877220560063,3.5107318505525225
"CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](C[C@@H]1C=c3ccccc3=[NH+]1)CC2
",-0.7856,0.5316107812349999,4.870097723772224
"O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)cc1
",3.4273,0.642503119814,1.7250775971211514
"CNC(=O)Cn1cc(N[C@H]2CCCC2(C)C)cn1
",1.6197,0.860785681419,3.198562189218966
"COc1cccc2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)oc12
",2.8517200000000003,0.5231279884669999,2.3078569997711598
"CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCCC2)c1C
",2.65404,0.687823563207,4.076922143668712
"COc1ccc(-c2nnc(COC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)o2)cc1
",3.9866,0.597307624146,3.106261397351425
"CC(C)OCCN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1
",2.4984,0.80035767809,2.926293455321316
"C[C@@](O)(CNc1ccc2nnc(-c3ccccc3)n2n1)c1ccsc1
",3.1724,0.56930646125,3.1050287011950535
"COC(=O)CCNC(=O)c1cc(Cl)cc(Br)c1O
",2.101,0.829087063761,2.0886923490688383
"O=S1(=O)CC[C@H]([NH2+]Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1
",2.5039,0.909138076039,3.778317743242592
"CC(C)Oc1cccc(/C=C/CCl)c1
",3.7258,0.669038385489,2.196308988059002
"Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4cc(C(C)C)no4)C3)cc2n1
",4.18772,0.609048642813,3.3675246476797933
"COc1ccc2ccccc2c1CN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21
",3.6167,0.828146247573,3.377114912261935
"C[C@](O)(CNC(=O)c1ncccc1OCC(F)(F)F)c1cccs1
",2.7217,0.826966506737,3.1684267840002853
"C[C@@H]1CCC[C@@H]1Nc1ccc(C(=O)Nc2nncs2)cn1
",2.7859,0.902114577203,3.1333131509267336
"COCCN(Cc1cccs1)C(=O)c1csc(-c2ccc(C)cc2)n1
",4.46882,0.5878409916699999,2.230905082330489
"Cc1cnn(C[C@H]2CCCC[NH+]2CC(=O)Nc2nncs2)c1
",0.11912,0.84164496777,4.6258652867985965
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CC[NH+](C2CC2)C1
",1.391,0.552478904063,4.008123244965837
"Cc1nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3C)cc2o1
",4.49214,0.675479483071,3.2884686283090767
"C[C@H](c1ccccn1)N(C)C(=O)Nc1cccnc1Cl
",3.3549,0.865432933459,2.7020729871899167
"O=C(Nc1ccc(F)cc1)N[C@H](c1ccccc1)c1cccs1
",4.7983,0.679126406834,2.2569053008392306
"Cc1ccc(N2CCC[C@H](NC(=O)NC[C@@H](C)Cn3cccn3)C2)cc1
",2.79582,0.832320650971,3.0263912267678084
"Cc1ccc([C@H]2C[C@@H](c3cccc4ccccc34)n3ncnc3N2)cc1
",4.8860199999999985,0.5406196529199999,3.3248966813132634
"Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",2.24072,0.80470225383,2.080325879254852
"CC1CCC2(CC1)NC(=O)N(CC(=O)N[C@@H](C)c1ccc(F)cc1F)C2=O
",2.6427,0.787024243761,3.289438756483392
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC[C@@H]1c1ccncc1
",3.3669,0.849698379088,3.3543375283775294
"COc1cccc(O[C@@H](F)C(=O)[O-])c1
",0.1195,0.7088737829520001,3.0474816323199985
"CC(C)c1ccc(S(=O)(=O)N(C)CC(C)(C)O)cc1
",2.2014,0.904632175091,2.1925704505888817
"CC(=O)N(C)C1CC[NH+](Cc2cccc(-c3ccccn3)c2)CC1
",1.7742,0.937524913668,3.3714328039900185
"Cc1ccccc1N(C)CC[C@@H]1CCC[C@]1([NH3+])CO
",1.5944200000000002,0.8549860796969999,3.945417124950581
"CN(Cc1ccc(Br)cc1)C(=O)[C@@H](O)c1ccccc1
",3.1411,0.920569308904,2.3092032069701367
"CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2
",4.498,0.25264193140700003,3.8921400031069577
"CCC1CCC([NH2+][C@H]2CCO[C@@]3(CCOC3)C2)CC1
",1.8567,0.853230094692,5.112871553945826
"COC(=O)[C@H]1CCC[C@H]1NC(=O)c1cccc(OC)c1F
",1.9058,0.866996282395,2.8831510341288897
"CO[C@@]1(C)C[C@H](NC(=O)NCc2ccc(C[NH+](C)C)cc2)C1(C)C
",1.3339,0.7433128992010001,4.2166520560870655
"CCCOc1ncnc(Sc2ccccc2Cl)c1N
",3.6522,0.830553707356,2.3944258666014413
"CCOc1cccc([C@H]([NH3+])[C@@H]2CN3CCC[C@@H]3CO2)c1
",1.2315,0.911135081328,3.889317427946336
"Cc1cc2cc(Nc3ncnc4sccc34)ccc2[nH]1
",4.22462,0.554530162479,2.394175508559625
"CCN(C)[C@@H](C(=O)Nc1ccc(C)c(N2CCOC2=O)c1)c1ccccc1
",3.58312,0.826720479981,2.7219006926764084
"CC1(C)CCSC[C@@H]1Nc1cc([N-]S(C)(=O)=O)ccc1Cl
",4.2484,0.848348754445,4.360608229813066
"COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccs4)=NN23)cc1OC
",5.0162,0.55418139951,3.221969775347377
"CCCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
",1.3082,0.834162163961,2.12565405868812
"CCOC(=O)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
",1.4348,0.7715220994399999,2.4627251725682395
"COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc(C)cc1
",3.38172,0.296222790701,2.0632098705481035
"CN(C)C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
",3.2394,0.69688253392,2.274320348532408
"O=C([O-])c1c(/C=C2/SC(=S)N=C2[O-])cnc2ccccc12
",0.7297,0.77232854751,3.554470217563852
"Cc1cc(OCCn2c([C@@H](C)NC(=O)c3cccnc3)nc3ccccc32)cc(C)c1Cl
",5.27154,0.402848299141,2.769718236814871
"Cc1ccccc1[C@H]([NH2+]Cc1ccc(N2CCO[C@H](C)C2)nc1)C(C)C
",3.07582,0.856342788149,3.810769106185688
"Cc1ccccc1-c1ccnc2[nH]n(-c3ccc(Cl)cc3)c(=O)c12
",4.34262,0.56723533288,2.265604710344533
"O=C(NC[C@H]1CCS(=O)(=O)C1)N(Cc1ccncc1)C1CC1
",1.1903,0.893461494764,2.9371951625974315
"COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)N[C@H]2CCCC[C@H]2C)N(Cc2cccs2)C1=O
",4.8296,0.508477370312,3.7744922326000734
"Cc1ccc(N2CCC[C@@H]([NH2+][C@H](C)Cn3c[nH+]c(C)c3C)C2=O)cc1
",1.37496,0.8861008661390001,4.6510087976566155
"Cn1cc(S(=O)(=O)N2CCN(CC3CC3)c3ccccc32)cn1
",1.8454,0.86290507905,2.5335435599560814
"CCN(CC)C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl
",3.4814,0.659016235456,2.299572316906488
"COc1cc(OC)cc(C(=O)NC[C@@H](C)[NH+]2CCc3ccccc3C2)c1
",1.4633,0.833206636954,3.774082411798994
"Cn1cc(CN2CCO[C@H](c3nc(C(C)(C)C)cs3)C2)c(-c2cccnc2)n1
",3.8096,0.649519372072,3.2732477309666366
"O=C(CN1CC2(CCOCC2)Oc2ccccc2C1=O)NCCN1CCCC1=O
",0.809,0.8016848764480001,3.1666553550779466
"Fc1cc(Br)ccc1OCc1coc(-c2cccs2)n1
",4.8837,0.6406826042270001,2.273939668070483
"Cc1cc(Cl)c(S(=O)(=O)N[C@H](C)CC[NH+](C)C)cc1[N+](=O)[O-]
",0.75802,0.569823315686,3.818623998956317
"CCc1nn(C)c(CC)c1C[NH+]1CCC(C(=O)Nc2ccc(F)cc2)CC1
",2.1176,0.8181109464030001,3.4184536946315447
"COc1ccc(CCNCc2cnc(SC)nc2)cc1
",2.5394,0.481180677328,2.062083965152711
"O=[N+]([O-])c1cc(F)ccc1Sc1nnc(NCc2ccc(F)cc2)s1
",4.4878,0.479497681614,2.3195409436522656
"CCc1nc(C)c([C@H](C)OC(=O)[C@@H](C)SC)s1
",3.36962,0.756352614273,3.7015267806831655
"CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NC4CC4)CC3)cc(C)c2c1
",2.41572,0.8714304297740001,3.1206429658866046
"Cc1cccc(OCC(=O)O[C@H](C)c2nc(C)no2)c1
",2.36964,0.780949217679,2.650340294882225
"CC/[NH+]=C(/NC[C@H]1C[C@@H]1c1ccccc1)N1CC[C@H]([NH+]2CCCC2)C1
",-0.4108,0.521134882501,5.204648022506005
"C#CCCOC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl
",2.577,0.484604298044,2.473268328139902
"COC[C@H](Nc1ccc2nccnc2n1)c1ccc(F)c(F)c1
",3.1026,0.7736580991590001,2.971723263473612
"Cc1noc(C)c1C[C@@H](C)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
",2.6711400000000003,0.6051833815300001,3.199050489149263
"[NH3+]C[C@@H](Cc1nccs1)c1cccc(Br)c1
",2.4738,0.924591332823,3.573003051284412
"C[NH+]1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(NC(=O)C3CC3)cc2)CC1
",2.7463,0.685781661004,2.8891604370315718
"Cc1ocnc1CNC(=O)c1c(F)cccc1Cl
",2.70552,0.926885946761,2.4977695798380686
"C/[NH+]=C(/NC[C@H]1CCO[C@@H]1C(C)(C)C)N1CCN(c2ccccc2O)CC1
",0.6214,0.544019186408,4.019422597927593
"OC[C@@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1ccco1
",1.2623,0.724252682592,3.7275471876294435
"Cc1ccc(CCCC(=O)[C@@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)cc1
",5.18938,0.539405108042,2.8341533078897143
"O=C(Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
",4.3021,0.738205260305,2.1193082667329097
"COc1ccc(NC(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)cc1CO
",3.883,0.757440352694,2.579513504420415
"COCC(=O)N1CCC(C(=O)N(C)Cc2cc(-c3ccncc3)no2)CC1
",1.58,0.771759861903,2.443101586213645
"Cc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2C)cc1
",1.29184,0.844374086727,2.0316619228194366
"CCOCCN(C)C(=O)N[C@H]1CCCC[C@H]1C(C)C
",2.8791,0.7481450330060001,3.1457168346748197
"CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(C)cc1
",3.17682,0.556555672277,3.3093363960145394
"COC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C
",0.56772,0.7487208728679999,1.999446181903025
"CNc1cc[nH+]c(Cn2nccc2C)c1
",1.09562,0.822038555332,3.9087456411652752
"Cc1cc(C)cc([C@H](C)NC(=O)NNc2cccnn2)c1
",2.48074,0.753387128013,2.9148476039982043
"COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C2CC2)C4)cc1
",4.705,0.498118709909,2.777361613959993
"C[C@H]1CN(C(=O)CCC(=O)Nc2nccs2)CCO1
",1.1091,0.909951695726,2.718062270854132
"CCc1cccc(NC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c1
",4.1489,0.805030171345,2.2245981022342907
"COCCN1C[C@H](C(=O)NCc2cccc3[nH]ccc23)CCC1=O
",1.6691,0.853403814145,2.738572664207036
"CN(Cc1nc(-c2ccncc2)no1)C(=O)CCCc1ccccc1
",3.1129,0.654188730483,2.1215346924464
"C[NH+](C)[C@@H](CNC(=O)Cc1cnn(-c2ccccc2)c1)C1CC1
",0.4541,0.7961906150120001,3.5209479326505893
"Cc1cccc(C[C@]2(O)C(=O)Nc3ccccc32)n1
",1.77242,0.864505652235,2.8671750913669527
"CCc1cccc(NC(=O)[C@H](C)[NH+](C)C[C@@H](C)C(=O)NC)c1
",0.4728,0.699853339597,3.987839016626516
"COC(=O)C(C)(C)[C@H]1CCC[NH+](Cc2cc(=O)oc3cc(OC)ccc23)C1
",1.7957,0.6428759657600001,4.2199726222190925
"CN(C)c1cccc(C(=O)NNC(=O)[C@@H]2CCCO2)c1
",0.6926,0.811646909277,2.5604095256514565
"O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2ccc(F)cc2)c1
",2.0785,0.78039718095,2.382524388358449
"CCNC(=O)NNC(=O)c1ccccc1OCc1c(C)noc1C
",1.83434,0.7294168867849999,2.2070422184561505
"Cc1ccc([C@@H](C)[NH2+][C@H](C)CC(C)C)o1
",2.64702,0.792417712252,4.230032163800372
"O=C(N[C@@H]1NN[C@@H](C(c2ccccc2)c2ccccc2)S1)c1ncn[n-]1
",1.4464,0.636362327991,4.469613964030546
"COC[C@@H](C)[NH+]1CCN([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC1
",-0.7654,0.6476403339,4.329885722131702
"O=S(=O)(c1cccc(Br)c1)N1CCN(C[C@H](O)c2ccccc2F)CC1
",2.6281,0.769821709145,2.5544425709204277
"Cc1cc(C)n2c(SCCC(=O)Nc3ccnn3C3CCCC3)nnc2n1
",3.17364,0.646245400747,2.699070932252223
"COCc1nc(C(=O)Nc2ccc(NC(C)=O)cc2Cl)cs1
",3.1536,0.8643524132350001,2.0997808603393397
"O=C(c1ccccc1)[C@H]1N[C@@H]1c1ccccc1[N+](=O)[O-]
",2.4906,0.399078553305,2.9349703262178526
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@H](c2ccc(Br)cc2)C1
",4.3486,0.620275147059,3.3997815237627917
"C=CCN(C(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1nc(-c2ccccc2)cs1
",3.1362,0.52566735302,4.402180355652497
"N#Cc1ccc(OC2CCC(NC(=O)c3cccnc3)CC2)nc1
",2.46828,0.933306185331,2.330859397396612
"O=C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)c2ccccc2N1
",2.7538,0.7145621132,2.708793381355408
"O[C@](Cn1ccnc1)(c1ccccc1)c1ccccn1
",2.2142,0.7887265788210001,2.853630078827093
"COc1ccc(Cc2cccc(C3CCN(C(=O)c4scnc4C)CC3)n2)cc1
",4.46572,0.59920717783,2.440277558883862
"O=C(CN1CCOCC1=O)c1cccc(F)c1
",0.8672,0.7440067568459999,2.1346560049174794
"C[C@@H]([NH3+])CNC(=O)c1ccc(F)c(F)c1F
",0.4641,0.747378607844,3.264026271542414
"C[C@H]1C[C@]1([NH3+])c1cccc(F)c1
",1.3027,0.658408002978,3.7650974333273695
"O=S1(=O)CC[C@@H]([C@@H](CCl)C[C@@H]2COc3ccccc32)C1
",2.8424,0.796961405546,3.872163232776714
"c1ccc2c(c1)CCN2c1c2c(nc3ncnn13)CCC2
",2.3072,0.6855914287379999,2.6208326314211803
"CCCCNC(=O)[C@H]1CC[C@@H](C)N(Cc2sc(N(C)C)nc2C)C1
",3.03432,0.7579442520190001,3.2789069888466136
"O=C(CCCc1cc(F)ccc1F)N1CCC[C@@H](C[NH+]2CCCCCC2)C1
",2.985,0.799468780758,3.7451964883786815
"COc1ccccc1OCc1ccc(C(=O)N(C)C2C3CC4CC(C3)CC2C4)o1
",4.7639,0.6761395288709999,3.6359239385139546
"CN(C)C(=O)C[C@H](NC(=O)Nc1ccncc1)c1ccccc1
",2.4227,0.890149946966,2.481581068745264
"CC(=O)Nc1ccc([C@@H]2NC3(CCCC3)C(=O)N2CC(C)C)cc1
",3.0442,0.8822548719869999,3.44939807326846
"C[C@H](CC(=O)NCc1n[nH]c(=S)n1C)NC(=O)C1CCCC1
",1.17889,0.693434608777,2.9241633764037185
"O=C(N/N=C/c1ccncc1)c1ccc(C[NH+]2CCOCC2)cc1
",0.2606,0.626733220202,3.3229023597863354
"O=C(N[C@@H]1CCS(=O)(=O)C1)N(CCCO)Cc1ccc(Cl)c(Cl)c1
",2.0745,0.775682825973,2.8556841266576285
"O=C(Nc1ccccc1)c1nc(-n2cnnc2)ccc1Br
",2.6771,0.789716126786,2.358959131150959
"CCOC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)ccc2F)cc1
",3.5033199999999995,0.842923981976,1.892950985808202
"Cc1nscc1C(=O)N1CCN(C(=O)c2ccco2)CC1
",1.6427200000000002,0.8529302462780001,2.457456697355246
"CS[C@@H]1CCC[C@@H]1Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1
",4.2534,0.853328081622,3.5501970752308187
"[NH3+]CCOCc1nc([C@@H]2CCc3ccccc32)no1
",0.9062,0.822804601063,3.5200745419164035
"CCOC(=O)[C@@H](NC(C)=O)[C@@H](O)c1ccc(C(C)C)cc1
",1.9112,0.790351583039,2.7708953027912635
"Cc1nc2ccc(NC(=O)CCC(=O)c3ccc4c(c3)OCCO4)cc2s1
",3.97752,0.652125600554,2.2134224115421635
"C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)CCc2ccsc2)CC1
",2.9912,0.8180153240100001,2.5494006611290083
"CC(C)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
",2.654,0.8587063080509999,2.8523082298130653
"CC(C)c1ccc(NC(=O)c2nccnc2C(=O)[O-])cc1
",1.2158,0.921274075521,2.4203879175143985
"Cc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)on1
",2.48972,0.884818183303,2.9840224112008844
"O=C(Oc1ccc(F)cc1)c1cccc(C(F)(F)F)c1
",4.0637,0.454617591526,1.6922439072795503
"CCN(CC(=O)NC(C)C)C(=O)c1csc(-c2cccs2)n1
",2.8583,0.874934693593,2.362909990225848
"COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)C=2
",-0.2931,0.867070946228,3.936335881805343
"CCS(=O)(=O)c1ccccc1S(=O)(=O)[C@@H](C)CCCl
",2.2713,0.7542397032860001,2.9857726298284923
"COc1ccc(/C=N/NC(=O)[C@H]2[NH+]=c3ccc(C)cc3=C2c2ccccc2)cc1OC
",0.44392,0.463850177096,3.4487284685580573
"COC(C)(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
",2.403,0.66565977562,2.2527267896783627
"COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)C3CCC3)C2)n1
",4.0539,0.36708417853,2.9374043269693075
"Cc1nc2n(n1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](C)CC1=O)N2
",4.16132,0.794528983856,3.695814242786703
"CCN(C(=O)Nc1cc(OC)ccc1F)[C@H](C)CC(=O)[O-]
",1.2166,0.865892849266,3.0473631748680106
"Cc1cc(Cl)ccc1NC(=O)NCc1ccc(N2CCO[C@@H](C)C2)[nH+]c1
",3.00932,0.853600173336,3.533504493854952
"CS[C@H]1CC[C@@H](NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1
",3.1142,0.8483784678630001,2.9921132825529067
"O=C(Cc1ccccc1CNC(=O)c1nc[nH]c1-c1cccnc1)Nc1ccccc1
",3.5829,0.422047627002,2.353261100052101
"Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1[N+](=O)[O-]
",3.39382,0.641397085538,2.8323406777908584
"CCCS(=O)(=O)N[C@@H](CC)c1ccc2c(c1)OCCO2
",2.2383,0.876794059414,2.7509054047723343
"CC(C)n1nccc1C(=O)Nc1cccc2ncccc12
",3.2645,0.787480546879,2.1235128512013994
"CCC(=O)Nc1ccc(C(=O)COc2cccc(F)c2F)cc1
",3.575,0.807885569489,1.8616678979738344
"[NH3+]C[C@H]1CC[C@@H](C(=O)Nc2ccc(O)c(C(=O)[O-])c2)O1
",-1.5163,0.61175255819,4.043805924303977
"CC[C@H](NC(=O)Cc1nc(-c2cccs2)oc1C)c1c(C)nn(C)c1C
",3.87186,0.6897987451819999,3.1129171757676346
"O=C(NCc1cc(Cl)cc2c1OCOC2)c1cccnc1
",2.5315,0.944821634853,2.3427137339252333
"COc1cc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)ccc1O
",3.83754,0.5292159919439999,3.5210942963499106
"CC(C)[C@@H](C)SCC(=O)NNC(=O)C1CCC1
",1.7116,0.743921516656,2.947954268144532
"Cc1ccc(C)c2sc(N3CCN(C(=O)[C@H]4Oc5ccccc5O[C@@H]4C)CC3)nc12
",3.79024,0.608866203517,3.257323677019083
"Cc1noc([C@H](OC(=O)CC(C)C)c2ccccc2)n1
",3.05672,0.774789025176,2.8269282069701376
"Cc1ccc(C[S@@](=O)Cc2nc(Cc3ccccc3C)no2)cc1
",3.72614,0.666494596302,2.8371030989896435
"CCC[C@H]1CC[C@@H](O)[C@H](CN2C[C@@H]3CCC[NH+]3C[C@@H]2C)C1
",1.3151,0.82770119129,5.287190137374987
"Cn1nc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(F)cc2)ccc1=O
",2.326,0.713728356977,3.018017284653024
"O=C(Nc1nnc(-c2ccccc2)s1)c1ccc([O-])nn1
",1.321,0.790476513451,2.6278582484271262
"COc1cc(C2(C(=O)OC[C@H]3C[C@H]3C)CC2)ccc1C
",3.23442,0.7610843923749999,3.0968477891058424
"CCCOc1ccc([C@@H](N)C[NH+]2CCCC[C@@H]2CC)cc1
",2.3226,0.810261902458,4.299862839193964
"CCc1nccn1-c1cccc([C@@H]2CCCN(C(=O)COC)C2)n1
",2.1821,0.8465821481,3.022232195979612
"CC(C)[C@@H](C)NC(=O)c1ccc2c(c1)OCO2
",2.1896,0.8758379820540001,2.3534465758368377
"C=CCN1C(=O)c2ccccc2[C@@]1(CC=C)C(=O)OCC
",2.6629,0.5938239347559999,3.329123879680441
"Cc1cc(/C=C(\C#N)C(=O)OCC#N)c(C)n1CC(C)C
",2.7347,0.4707255988570001,2.742896642410191
"CO[C@@H]1CCC[C@@H](Oc2c(F)cc(CCl)cc2F)C1
",4.04,0.751065498372,3.2692258332234414
"CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1
",4.707,0.711618152639,2.980042848792312
"O=C(Cc1cccc(Cl)c1)OCc1ccc(Cl)nc1
",3.6743,0.620724315639,1.9233694563450303
"Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)c(Cl)c1
",2.99702,0.795696574672,1.9527634416128892
"O=S1(=O)N=C(N/N=C\c2ccc(-c3ccc(Br)cc3)o2)c2ccccc21
",3.7817,0.491363556346,2.5499377971559682
"Cc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)CCc2ccccc2)cc1
",3.40382,0.680239098776,2.6397277786782394
"COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
",2.5393,0.761129294381,3.1971215896591185
"COc1ccc(OCc2oc3ccc(OC)cc3c2C(N)=O)cc1
",3.1279,0.7418002857610001,2.0934932112298377
"CN(CC(C)(C)S(C)(=O)=O)[C@H]1CCC[NH+](Cc2ccccc2)C1
",0.9889,0.8523073632629999,4.43041315862963
"CO[C@@H](C)C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1
",0.07652,0.832382676408,4.536934636656979
"C[C@H](O)CN(C)C(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O
",-0.0623,0.8393536685230001,3.5399281714139814
"O=[N+]([O-])c1cnc(Sc2nc3ccccc3s2)s1
",3.8122,0.5259107603450001,2.5958521123824467
"CC(C)(C)Cc1nn([C@H]2CCS(=O)(=O)C2)c(N)c1[N+](=O)[O-]
",1.3217,0.670148231801,3.5227438941487317
"COc1ccccc1NC(=O)Cn1cnc2nc3c(cc2c1=O)CCCC3
",2.3176,0.768853161484,2.304322411542163
"C[C@H](CNC(=O)c1ccccc1F)Oc1ccccc1
",3.023,0.8991555731149999,2.1216860727885294
"O=c1[nH]c2ccccc2cc1C[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.4313,0.7275499284029999,3.186936477904233
"CCC[C@H]1CC[C@@H](C[NH3+])[C@H](n2c(C)nc3ccccc32)C1
",3.34412,0.903207385478,3.8304828391939627
"CN1C(=O)C[C@@H](C(=O)N2CCc3ccc(F)cc32)[C@H]1c1cccnc1
",2.3294,0.8448491548010001,3.2298106766227197
"CC(C)Oc1nc(Oc2ccc(Br)cc2Cl)ccc1N
",4.6592,0.826065297657,2.2948360751117156
"COc1ncnc2c1CN(Cc1c(C)nc3sccn13)CC2
",2.0611200000000003,0.7436671622769999,2.846124799494449
"C[C@@H]1C[C@H]1C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C
",1.5974,0.90043402999,2.9281876046123614
"C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O
",3.3497,0.763364979948,2.7472899055228504
"CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2C)c1
",3.95482,0.866341905955,1.7179621287430642
"CC(=O)N1CCc2cc(NC(=O)C(=O)N[C@@H]3CC[C@H](C)C[C@H]3C)ccc21
",2.475,0.797708994604,3.275574092840841
"NS(=O)(=O)c1ccc(NC(=O)CCOCc2ccccc2)cc1
",1.8794,0.7600633573810001,1.7510079386543076
"C[C@H]1CC(=O)c2cc(C(=O)Nc3cccc(N4CCCC4)c3)c(=O)[nH]c2C1
",2.9924,0.867059405723,2.8278989628273106
"O=S(=O)(Cc1cc(-c2ccccc2Cl)no1)c1ccccc1
",3.9689,0.6994508680410001,2.061417862681262
"CN(Cc1nc2c(s1)CCCC2)C(=O)CCOC[C@H]1CCCO1
",2.5660000000000003,0.715590213136,3.0750393995763146
"Cc1ccccc1C1(CCc2scnc2C)C[NH2+]C1
",2.2075400000000003,0.911659225518,3.3806874050629787
"Cc1ccccc1N1CCN(c2ncccc2CNCc2[nH]cc[nH+]2)CC1
",2.14862,0.70695159991,3.0875434618380218
"CCc1ccc([C@@H]([NH3+])[C@H](C)SC2COC2)cc1
",2.0525,0.874562623659,3.9201739165260463
"CCOc1cccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)c1
",4.7121,0.48179229241,2.249705713689014
"CC[C@H](C(=O)N1CCC(c2nnc3n2CCCCC3)CC1)c1ccccc1
",3.9043,0.797188407123,2.8127918370417024
"COc1ccccc1[C@@H](C)NC(=O)COc1ccccc1F
",3.0905,0.8807840635609999,2.160338835054006
"C/C=C/C[NH+]1CCC[C@H](C(=O)[O-])C1
",-1.3927,0.578900128617,5.7581191796206666
"CC1CCC(O)([C@]2(C#N)CCC[C@@H](C)C2)CC1
",3.64768,0.733757206644,3.932950675936848
"O=S(=O)(NCCC1CC1)c1ccc(CO)cc1F
",1.3964,0.8316365041089999,2.1404110303875186
"CCOc1cn(-c2ccccc2)nc1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)OC
",2.7326,0.7857592058840001,3.0068798669743377
"CC[NH+](Cc1ncccc1C)C[C@H]1CCCO1
",0.97382,0.834959487667,4.247209669223197
"CC[C@H](O)C[NH+](Cc1cccc(O)c1)C1CCC(O)CC1
",0.8515,0.638740234572,4.367318160865391
"CO[C@H](C(=O)N1CCc2cc(C)ccc21)c1ccccc1
",3.27182,0.849450216093,2.500460537505376
"COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc1Cl
",4.52442,0.396544987983,2.483339463692777
"CCN(Cc1cccc(C)c1)C(=O)NCc1ccc([S@](C)=O)cc1
",3.46412,0.853450787671,2.645395117159664
"COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(OC)c1
",2.1082,0.670485674991,2.306611895517303
"Cc1c(C)c(C)c(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c(C)c1C
",3.6809,0.781170870572,2.3911992286543478
"COc1ccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1
",4.8234,0.430799711794,2.25077023790441
"CSC[C@H]1CCC[NH+]1[C@H]1CCN([C@@H](C)c2ccccc2)C1
",2.2322,0.8943082950869999,4.719636892514073
"C[C@@H](Sc1ncnc2ccccc12)C(=O)NCCc1cccs1
",3.5308,0.536603449296,2.616053865707199
"CO[C@H]1CCC[C@@H](OC(=O)[C@H](C)Sc2ccccc2)C1
",3.668,0.5964787422919999,3.1433114109143663
"CCCN(CCC[NH3+])C(=O)N(CC)CC
",0.7922,0.6829339997149999,3.2022373495731475
"CCOc1ccc(C(=O)N[C@H]2CC[NH2+]C2)cc1
",0.1508,0.8005424444310001,3.3718029337646245
"CCC[NH2+][C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
",2.1373,0.902824651751,3.7485554047723344
"C[C@@H]1C[C@H]([NH2+]Cc2nnn[n-]2)CS1
",-1.2138,0.6971515587389999,6.559667155329167
"Cc1ccc(-n2c(=O)cc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)cc1
",3.29332,0.7481454616259999,2.322939168594287
"CCS[C@H]1CC[C@@H](NC(=O)NNC(=O)c2ccc(C)o2)C1
",2.20622,0.7465773254889999,3.3896318505655216
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)c1
",4.4613,0.6744540002770001,2.6889919452865065
"CC(=O)N1CCc2cc(N[C@@H](C)C(=O)NCCc3ccc(F)cc3)ccc21
",2.894,0.8164056229800001,2.563591785793818
"C=C(Nc1ccc(C(C)C)cc1)[C@H]1C(=O)NC(=O)N(CCCC)C1=O
",3.2303,0.733499150528,2.9082739903539188
"COc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCCCCCC2)cc1
",3.84539,0.755474777123,2.157783335617508
"CCCN/C(N[C@@H]1CC[C@@H](SC)C1)=[NH+]\C
",-0.0739,0.481501764948,4.550242768195977
"CNC(=O)COc1ccccc1CN(C)Cc1cc(Br)cs1
",3.2674,0.784952571911,2.2580935805118187
"CN(CCNC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1
",2.496,0.8879233295799999,2.531106146560884
"Cc1sc(C(=O)N(C)[C@@H](C)CC#N)cc1-c1ccc(F)cc1
",4.2368,0.812654929772,2.8985425819522685
"COC[C@H](C)NC(=O)C[NH+](C)CCO
",-2.3555,0.461560111318,4.605668019461982
"CC[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)c1ccc(F)cc1
",3.5096,0.707210016957,2.662458971789416
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CC[NH+]2CCCC[C@H]2C1
",2.11902,0.848836347776,4.348438611383194
"COc1ncccc1CNC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",2.7935,0.8763170051420001,3.7047388473506233
"COc1ccccc1CC(=O)N1CCC[C@H]1c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
",3.58392,0.64875525583,2.822885426207149
"CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.3494,0.787089497202,4.095342109365953
"CCc1nc2ccc(C(=O)Nc3ccccc3C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2nc1CC
",4.2563,0.607530747676,3.1231230804690178
"CCOC(=O)c1ccc(/C=C/C(=O)c2ccc(Br)s2)o1
",4.1764,0.440861135203,2.465704806380449
"Cc1cccc(C(C)C)c1NC(=O)Cn1c(=O)c(N(C)C)c(N)n(C)c1=O
",1.2657200000000002,0.8311200669159999,2.5374009347524304
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)c1cc(F)c(F)cc1Cl
",3.1615,0.839478006092,3.574149357412587
"CC[C@@H](CS)C[NH+](CC)CCO
",-0.1605,0.495331838276,5.412292144865831
"Cc1n[nH]c(C)c1NC(=O)c1cccc(F)c1
",2.41794,0.83647266966,1.9629994787309017
"C=C(C)CN1C(=O)[C@@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21
",3.8249,0.434211045628,4.078158752480482
"N#Cc1ccc2nc(N3CCO[C@@H](c4ccccc4)C3)ccc2c1
",3.68438,0.703767369936,2.662999146848706
"C=CCNC(=O)CSc1ncnc2sc3c(c12)CCCC3
",2.9644,0.5178372862139999,2.5258870000034186
"Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1
",1.75792,0.911753623963,2.7941550753209694
"COc1cccc(-c2noc([C@H](C)NC(=O)N3CCC[C@H](O)C3)n2)c1
",1.9725,0.882467751796,3.014233861888158
"Cc1csc(Cn2cc(C[NH2+]C(C)(C)C)nn2)n1
",0.95322,0.909267549336,3.5976858875303765
"COC[C@@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
",2.68452,0.7897339139049999,3.0158706625098373
"CSC[C@H]1CCN(C(=O)N[C@@H]2CCN(c3ccc(C)cc3)C2=O)C1
",2.4948200000000003,0.909408997624,3.1744633648235787
"C[C@H](SCc1csc(-c2ccco2)n1)C(=O)NCc1ccccc1Cl
",4.9946,0.588948071628,2.7924196917113875
"C[C@H]1C[C@@H](C)C[NH+](CCCNC(=O)NC[C@@H]2CC[NH+](C3CC3)C2)C1
",-0.6963,0.47628764475,5.884388607688639
"CCNC(=O)C1(NC(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)CCCCC1
",2.8499,0.713274753905,2.986029237603708
"CC(=O)N1CCc2cc(C(=O)N(C)c3ccc(S(C)(=O)=O)cc3)ccc21
",2.2757,0.830007971018,2.1981640506770947
"CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccccc3)c2)n(-c2cccc(F)c2)n1
",5.1074,0.415411873808,2.1035649196534614
"NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O
",3.8339,0.669880344289,2.1347853224404414
"CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC5(CC(=O)[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C)OCCO5
",3.1272,0.734839442138,5.129867107941797
"CCC[C@@H]([NH3+])[C@@H]1CCOC2(CCSCC2)C1
",2.0894,0.8285921747849999,5.0720471966153164
"CCOc1ccc2[nH]c([C@H]3C[C@H](OC)C[NH2+]3)nc2n1
",0.3798,0.854191571717,4.474505785723769
"Cc1cccc(NC(=O)Cc2csc(N3CCCC3=O)n2)c1
",2.75952,0.938206562565,2.1401695110329104
"Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3ccc4c(c3)OCO4)nc12
",5.0818400000000015,0.453725781545,2.455936899543204
"CCC[C@H](C)c1nc2nc(N(C)C)ccc2[nH]1
",2.9275,0.8733646001980001,3.1815968213360204
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccccc1OCCO
",1.0989,0.828763112551,3.0334602047603623
"CCOC(=O)c1c(C)csc1NC(=O)C(=O)N[C@@H](C)CC
",2.08642,0.646533150266,2.7921241638790004
"COc1ccc(OCC[NH+]2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1
",2.6454,0.661868098026,3.6332807844375576
"CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
",1.1627,0.703055083802,3.8374103078897135
"CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cccc(Oc2ncccn2)c1
",0.23,0.815874311326,3.5854977964143777
"CN(CC(=O)Nc1ccccc1Cl)C(=O)CNc1ccc(Br)cc1F
",3.7506,0.715106789828,2.061284680992696
"C[C@H](NC(=O)NC[C@@H](c1ccco1)[NH+](C)C)c1ccc(C(F)(F)F)cc1
",2.5444,0.730648349215,3.783427933160008
"C[C@H](NC(=O)NNC(=O)[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o1
",2.6566,0.7383496096559999,3.1942755820181485
"CC(=O)NCc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)s1
",4.9047,0.647971379636,2.2070425701766307
"CC[NH+]1CCN([C@H](c2ccccc2)c2sc3nc(C)nn3c2O)CC1
",1.1146200000000002,0.743275683225,3.9875389224806153
"CCc1ccc(C(=O)NCCc2ncnn2C)o1
",0.943,0.8669512169700001,2.4159149735032277
"COCCCN1C(=O)c2[nH]nc(-c3cccs3)c2[C@@H]1c1ccc(O)c(OC)c1
",3.4341,0.582136865573,3.0222169617358685
"CCc1nn2c(c1-c1ccc(F)cc1)NC(=O)[C@@H]2CC(=O)Nc1cc([N+](=O)[O-])ccc1C
",3.99022,0.430744593903,3.200452713056004
"C[C@H]1CCCC[C@@H]1NC(=O)C1=NN(c2ccccc2)C(=O)CC1
",2.8643,0.925402718127,2.9417321396486114
"C[NH+](C)[C@@H](CNC(=O)[C@H]1COc2ccc(F)cc2C1)Cc1ccccc1
",1.2488,0.826841080298,3.6616123494289314
"C[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)C[C@@H](C)O1
",2.3187,0.905802940737,3.0071617965074684
"CC(=O)CSc1ccc(Cl)cc1
",3.0211,0.690657248139,1.788582120848396
"CC[NH2+][C@@H](C1CCC1)[C@@H](C)c1ccncc1
",1.9371,0.810119339421,4.1223502126524805
"Cc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)c(C)c1
",3.73156,0.892599727437,2.5997379414995034
"COc1ccc(NC(=O)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cn1
",1.9696,0.8412583064489999,3.1478407222285005
"CC(C)[C@@](C)(C#N)NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
",1.63668,0.746993798549,2.8974167250650726
"Cc1ncc(C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)n1-c1ccccc1
",1.49742,0.905129052616,4.035150104457921
"Nc1c(NCCc2ccccc2)nc[nH]c1=O
",1.0067,0.7417395946330001,2.235331260019521
"CN(Cc1cc(Cl)cn1C)C(=O)NC[C@H]1COc2ccccc2C1
",3.0712,0.912493651278,3.1506213952713686
"COc1cccc([C@H](C[NH3+])N2C[C@H](C)O[C@@H](C)C2)c1
",1.0874,0.898035916321,3.701775840080215
"CCc1ccc([C@H]([NH2+][C@@H]2CCO[C@]3(CCSC3)C2)C(C)C)cc1
",3.5642,0.869187341952,5.030670664053589
"O=C(N[C@@H](CO)c1ccco1)[C@@H]1C[C@@H]1c1ccc(F)cc1
",2.372,0.8886049851729999,3.2100805315016565
"CC(C)Oc1ccc(C[NH2+]Cc2cnn(-c3ccc(F)cc3)c2)cc1
",3.0622,0.7098698622540001,2.895845466945873
"Cc1ccccc1-c1cc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)n[nH]1
",4.798019999999998,0.675328142648,3.1343391048482765
"O=S(=O)(N1CCOCC1)N1CCO[C@H](c2ccc(Cl)cc2)C1
",1.2903,0.8366675971330001,2.7543231314028187
"Cc1sc(NC(=O)CCc2ccccc2)c(C#N)c1C
",3.80792,0.8994864151559999,1.9544133228639653
"CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)COc2ccccc2)cc1
",1.5947,0.813493244133,3.025424722119193
"C[C@]1(c2ccccc2OCc2ccccc2)Nc2ccccc2C(=O)N1C[C@H]1CCCO1
",5.1852,0.565126775524,3.1428248872287248
"COCCNC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccccc1)CC2=O
",1.6638,0.817188495672,2.738377925730888
"CC[NH+]1CCCN(C(=O)CSCC(=O)Nc2ccc(C)cc2)CC1
",0.80382,0.811066216624,3.555480897533812
"COc1cccc(/C(C)=C/C(=O)NCCNC(=O)c2ccc(C)cc2)c1
",2.95312,0.589062859034,2.001324958378307
"O=[N+]([O-])c1cc(CN(CCO)CC(F)(F)F)cs1
",2.0129,0.64394545876,2.802911579838069
"CC(C)OCc1ccc(CNC(=O)N2CCN(c3ncccn3)CC2)cc1
",2.4334,0.846684256968,2.163393417459325
"Cc1csc(CCn2c(N)nc3cc(Br)cnc32)n1
",2.78362,0.79247994917,2.7409617640373365
"CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)SC1=Nc1ccccc1
",2.0303,0.8371833791869999,3.1496878307718963
"O[C@]1(c2cccc(C(F)(F)F)c2)CCSC1
",3.0299,0.814911431461,3.1671393085054538
"CN1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
",1.8364,0.800133211446,2.640999196201156
"CN(C)C(=O)[C@H]1CC[C@H](CNc2ncc(Cl)cc2[N+](=O)[O-])O1
",1.6909,0.6574164212020001,3.4934466329524434
"Nc1ccc(NC(=O)CCS(=O)(=O)c2cccs2)c(Cl)c1
",2.7862,0.811101207005,2.2262338061085623
"Cn1nc2n(c1=O)CCN(Cc1cccc(OCc3ccccn3)c1)C2
",1.5716,0.704452057978,2.4874013518118403
"C[C@H]1C[C@@H]([NH2+][C@H]2CC=CCC2)CS1
",1.5525,0.6722568604379999,5.513235770390053
"CC(C)Oc1ccc(NC(=O)COc2ccc(Br)cc2)cc1
",4.2538,0.799835855716,1.6495439527202578
"C[C@@H](COc1ccccc1)OC(=O)[C@H]1CCOc2ccccc21
",3.5634,0.772769358758,2.8799535883491654
"C[C@H](C[C@@H]1CCC[NH2+]1)[NH2+]Cc1ccc(-c2ccn[nH]2)cc1
",0.6445,0.730080481101,4.929676027711504
"Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2ccc(F)c(C(F)(F)F)c2)cc1C
",4.61514,0.697079571549,2.8114229096752488
"O=C(CSc1ccccn1)c1cc2ccccc2o1
",3.8028,0.517195321045,2.1118396028651785
"CC(C)[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)CCC2
",1.4705,0.8682550503,2.6961576357456494
"CC1CC[NH+](CCNC(=O)[C@H]2C=C[C@H]([NH3+])C2)CC1
",-1.396,0.561158627297,5.622083769630906
"CC[NH2+][C@H](Cc1ncccc1C)C[C@H]1CCCO1
",1.45352,0.836938190998,4.073346039035707
"O=C(CN1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1)NC1CC1
",2.3189,0.841807109855,1.8650895959447131
"CCCC(=O)NCC(C)(C)c1ccncc1
",2.2755,0.8284125469220001,2.1742907830406395
"O=S(=O)(CC1CCC1)N(CC1CC1)c1ccccc1
",3.0329,0.793498898188,2.3156300755999895
"CCC[NH2+][C@]1(CO)CCC[C@@H]([NH+]2CC[C@H](C)C[C@@H]2C)C1
",0.3368,0.6845253250409999,6.187916153065492
"CC[C@@H]1CCC(=O)N(Cc2cnc(NN)s2)CC1
",1.9674,0.65021566443,3.1387501711194186
"CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC(C)(C)OC2
",4.3839,0.700610977456,2.629079329822128
"Cc1cc([N+](=O)[O-])ccc1NC(=S)NCCc1ccccc1
",3.43232,0.492087820302,1.8481714961445728
"COc1ccc(Nc2c(Cc3ccccc3)c(C)nc3ncnn23)c(OC)c1
",3.78432,0.536221789278,2.365086177141297
"CC[C@@H](CSC)[NH+](C)Cc1coc(-c2ccc(F)cc2)n1
",2.637,0.8498753516399999,4.170782567645052
"N#C[C@H]1CN(Cc2cc(C#CCO)cs2)CCO1
",0.81628,0.814528335601,3.6255069584497353
"CCn1cc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cn1
",2.5239,0.631481610524,3.2319383684025262
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)C(=O)Nc1ccccc1CC
",1.9927,0.836848570116,3.0222221294145286
"Cc1cccc2[nH]cc(CCNC(=O)N[C@H](CCO)c3cccs3)c12
",3.50322,0.510414992363,2.9373735378652324
"Cc1nccn1-c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1F
",1.66582,0.799686312059,2.327811678846505
"CCNC(=O)COc1ccc(CN2CCOC[C@@H]2CC)cc1
",1.8123,0.840392565719,2.5242593951390813
"CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccco2)[nH]n1
",2.8323,0.5347501396809999,2.3599739028911166
"CCOc1ccccc1NC(=O)[C@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1
",4.0936,0.40997396643,2.7634025979650776
"C[NH+](Cc1ccc(F)cc1)Cn1c(=O)oc2cc(Cl)ccc21
",2.0594,0.802345167618,3.5514395794708804
"CCOc1nc(N[C@@H](CO)C(C)C)ccc1N
",1.4913,0.707339365411,2.9258917263385094
"Cc1nn(C)c2sc(C(=O)Nc3cnc(-c4ccccc4)s3)cc12
",4.31902,0.571209407793,2.5172234394415227
"CC(=O)NCCNC(=O)Nc1ccccc1C(=O)N1C[C@@H](C)C[C@H](C)C1
",2.0623,0.705318597412,2.831222380613962
"O=C(NC[C@H]1CC=CCC1)c1cccc(C(F)(F)F)c1F
",3.9306,0.642565338845,2.8782429778236764
"Cc1ccc(NC(=O)c2c(C)oc3c2C2=NCC[N+]2=CN3)c(Cl)c1
",3.02864,0.8143475103640001,3.5834941162072127
"CS[C@H](CO)[C@H](C)[NH2+][C@H](c1ccccc1)C(C)C
",2.0595,0.797619265771,4.353519213042564
"C[C@@H](NC(=O)N1CCOC[C@@H]1C1CC1)c1ccc(F)c(Cl)c1
",3.3605,0.907582587087,3.1273356367355465
"CC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH+](CC(=O)N2CCC2)C3)C1
",-0.6242,0.814612050079,4.308824615541197
"Cc1csc(CSCC(=O)N2CCC[C@H]3CCCC[C@@H]32)n1
",3.86592,0.8158330878460001,3.1722503514311478
"Cc1ccc(CNC(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)cc1
",3.80552,0.7356353649899999,2.1401118955173017
"COc1cc(NC(=O)C[NH+]2C[C@@H](C)S[C@H](C)C2)c(OC)cc1Cl
",1.7044,0.846579870706,4.216292279508751
"Brc1ccc(C2=Nn3c(nnc3-c3cnccn3)SC2)cc1
",2.8557,0.6859984550820001,2.7329030021571707
"CC[NH+](CC)C[C@H]1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)CCO2)C1
",0.6606,0.790235673496,3.840917995998578
"Cc1ccc(NC(=O)[C@@H](C)[NH2+][C@H](C)c2ccc3c(c2)NC(=O)CO3)cc1C
",2.28594,0.7584345055480001,3.7033707760652463
"O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)[O-]
",1.1994,0.808844988072,4.640926295549633
"COc1cc([C@H](C)[NH2+][C@H](C)c2cccc(F)c2F)ccc1F
",3.4981,0.87832368324,3.682795094490905
"CC[C@H](CSC)[NH+](C)Cc1ccn(C(C)C)n1
",1.6203,0.807669175027,4.741122432857079
"CCOc1cc(N2CCC(C(=O)N3CCOCC3)CC2)ccc1[N+](=O)[O-]
",2.0687,0.590632633102,2.205934894869067
"Cc1ccc(Cl)c(OC(=O)c2ncoc2-c2ccco2)c1
",4.11562,0.5173930895409999,2.4766590050475554
"CCc1nc(C)cc2c1[nH]c1ccccc12
",3.58692,0.636784186155,2.208603659294821
"CN(C)c1nc(C/[NH+]=C(/N)N2CCN(c3ccc(F)cc3)CC2)cs1
",0.0657,0.6108201365420001,3.1156382350932184
"Cc1ccc(C)c(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)c1
",3.91574,0.77118984742,2.39702296381242
"NC(=O)c1cccnc1N1CCN(CC(=O)NC2CC2)CC1
",-0.4189,0.799813863645,2.0513035060701323
"CCc1ncc(CN(C)C(=O)N[C@@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)s1
",1.7962,0.8250402684129999,4.757962722052511
"C[C@H]1CCC[C@@H](NC(=O)c2ccc(NC(=O)C3=CCC(=O)N=C3)cc2)[C@@H]1C
",3.1071,0.846106947156,3.548134937684837
"CN(Cc1ccc(Br)cc1)[C@@H](C(=O)NC1CC1)c1ccccc1
",3.9008,0.805695860043,2.3328329030647907
"COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1
",1.3942,0.547749212434,2.3655025450715232
"CC(C)(C(=O)Nc1cccc(CS(C)(=O)=O)c1)c1cccc(C#N)c1
",3.01918,0.8823180883589999,2.310699652466237
"COc1ccc2c(C)c(C(=O)NCCSc3nncn3C)oc2c1
",2.40042,0.545254944643,2.406630089057892
"N#Cc1ccnc(SCC(=O)c2cnc(N3CCCCC3)s2)c1
",3.37508,0.5998621970579999,2.654089256326303
"O=C(NCCc1ccccc1)c1cccnc1Nc1ccccc1
",3.7977,0.704892485239,1.7004237032316212
"Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(C(F)(F)F)c1
",3.16912,0.758745082464,2.4312286081858225
"C1C[C@H]([NH+]2CCCC2)CN(CCN2CCC[C@@H]([NH+]3CCCC3)C2)C1
",-0.7274,0.719214165839,5.47200069514032
"C[C@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2ccncc2)[C@@H]1C
",4.2774,0.777352832747,3.330178257522893
"Cc1cc(OC(C)(C)C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl
",2.96872,0.8181370624009999,3.1906735358282567
"CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1
",1.041,0.731634483659,2.0332649215212264
"C=CCn1c([C@@H]2S[C@@H]3N=C4CCCN4C(=O)C3=C2C)n[nH]c1=S
",2.5916900000000003,0.6723474850579999,4.562236894893365
"COCC[C@@H](C)C(=O)N(Cc1cccnc1)c1ccc(F)cc1
",3.4265,0.769598690598,2.6611465125322464
"CC(=O)N1CCN(C(=O)[C@H](C)[NH+](C)Cc2nc3ccccc3n2C)CC1
",-0.3328,0.8430638127079999,3.7307146883062696
"COc1cc(CN2[C@@H](C)COC[C@H]2C)ccc1SC
",3.0263,0.7822012076729999,3.220798257026053
"CC[C@@H]1CCC[C@H]([NH2+][C@@H](C)c2cc(F)cc(F)c2)C1
",3.5580000000000003,0.838984714934,4.238481500457573
"O=C(Nc1nc(CN2CCOCC2)cs1)C1(c2ccc(F)cc2)CCCC1
",3.5649,0.828974403407,2.398182437008421
"Cc1ccc(-c2cc(C(=O)N3C[C@@H](C(N)=O)CC[C@@H]3C)[nH]n2)cc1
",2.11112,0.908120980676,3.0267701555306754
"Cc1cc(NC(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)on1
",2.43922,0.90333048268,2.839139947307567
"CN(C)c1ccc([N+](=O)[O-])cc1/C=C1\Sc2ccccc2C1=O
",3.9903,0.467648972594,2.4646138114353717
"CC[C@@H](C)NC(=O)Nc1cccn(C)c1=O
",1.3053,0.820192767747,2.5274808843714482
"Cc1cc(C)cc([C@H](C)NC(=O)c2ccc(-n3nc(C)nc3C)cc2)c1
",3.99198,0.748117065984,2.621559483459942
"N#CCc1ccc(NC(=O)NCCCCn2cc[nH+]c2)cc1
",1.97018,0.770063588879,3.1470752802636803
"CN(CCO)c1cc(Cl)c(Cl)cc1N
",2.0041,0.791561993203,2.360226531638084
"Cc1cccc(-c2nc(=S)c3c(n2CCC[NH+](C)C)CCCC3)c1
",3.00141,0.835307708738,3.343401808514905
"[NH3+][C@H](Cc1ccccc1)c1c(F)cc(Br)cc1F
",3.253,0.886191572395,3.1131812661420435
"O=C(Nc1cccc(F)c1)C(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1
",3.951,0.785530581716,2.5336175915680506
"CCN(CC)S(=O)(=O)NC(C)(C)CC
",1.3512,0.745318459174,2.611752234043786
"NC(=O)[C@@H]1CC(C(=O)NN2Cc3ccccc3C2)=NN1c1ccccc1
",1.1536,0.877298405435,2.9969368680753266
"Cc1csc(NC(=O)CC2=c3ccccc3=[NH+][C@H]2Sc2cccc(F)c2)n1
",1.60232,0.692611517058,3.8227917546508725
"CC[C@H](C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
",3.7732,0.881587140624,2.2563131324344603
"C[C@H](NC(=O)N[C@H]1CCCC1(C)C)c1nc(C(=O)[O-])cs1
",1.4455,0.888577939403,3.917004224133079
"N#Cc1c(/N=C/c2cccc(Cl)c2)sc2c1CCC2
",4.51248,0.7154583844969999,2.50460670576228
"CN(CCC[C@H]1CCCO1)C(=O)c1cc2n(n1)CCC[NH+](C)C2
",0.3327,0.869776680369,4.394560810977282
"CCc1nn(C)c(OC)c1CNC(=O)N[C@H]1CCc2nc(C)nn2C1
",0.70522,0.84410944023,3.489929911491605
"Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)oc2c1C(=O)CCC2
",2.15942,0.8990925266259999,3.032347312753936
"CCCCNC(=O)[C@H]1CC[C@H](C)N(c2ncnc3sc(C)cc23)C1
",3.52092,0.822314847744,3.2256086136923563
"C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc2ccccc2c1
",2.8221,0.604439954275,2.4534657191479106
"CC[NH+](CCC(=O)Nc1cc(N)ccc1F)CC(C)(C)O
",0.4122,0.562465490053,3.847411251791089
"Cc1ccc([N+](=O)[O-])c(NC(=O)c2nn(-c3ccccc3)nc2C)c1C
",3.35306,0.562615564221,2.334108335617508
"Cc1ccc(C)c(CC(=O)N2CCC(C)(C)C2)c1
",3.1044400000000003,0.773792448657,2.1516970586449773
"CCC[NH+]1CCCC[C@@H]1C(=O)Nc1ncc(CC)s1
",1.4914,0.867747238348,4.570706578264564
"CN(CC(=O)N[C@H]1CCCCc2ccccc21)c1cnccn1
",2.4967,0.880631154277,2.7584915235717222
"c1csc(Cn2ccnc2-c2ccnc3ccccc23)c1
",4.2081,0.543465289104,2.244059005047553
"CN(C(=O)c1ccc2nc(-c3ccccc3)cn2c1)C1CC[NH+](C)CC1
",1.7504,0.788659975389,3.2842344125405827
"Cn1cnn(-c2ccc(NC(=O)NC3(c4ccccc4F)CC3)cc2)c1=O
",2.5209,0.7424293035959999,2.6114014679108952
"CNc1cc(COc2ccccc2OC)ccc1[N+](=O)[O-]
",3.2241,0.642134329634,1.9062475317750651
"COc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1Br
",2.6834,0.674074019473,1.9018251116823264
"COc1ccc(COc2cc(Cl)c(Cl)cc2N)cc1
",4.1632,0.828370238762,1.7658750683430962
"COc1cc2cc(C)c(SCC(=O)NCc3cccs3)nc2cc1OC
",4.03042,0.5970906735029999,2.3036101547443266
"Clc1cccc(-c2cnc(CSc3nnc(Cc4ccccc4)o3)o2)c1
",5.2611,0.407692148108,2.308985733219904
"O=[S@](C[C@H]1CCCC[NH2+]1)c1ccccn1
",0.3051,0.822958511841,4.811303457506666
"Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1
",3.72974,0.8597611066769999,1.8115496557838269
"CC(C)C[C@H](C/[NH+]=C(/N)N[C@@H]1CCOc2ccccc21)N1CCOCC1
",0.242,0.512248276412,3.9041450729216542
"COC(=O)C[C@H]1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1C
",2.46102,0.482462161613,2.615691195541544
"CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1ccco1
",3.7585,0.377010643769,2.2714817310157915
"CC(=O)N[C@H](CC(=O)Nc1ccc(SC(F)F)cc1)c1cccs1
",4.2688,0.68669837764,2.735440582142441
"Cc1nnc(Sc2c(N)cc(C(=O)OC(C)C)cc2Cl)n1N
",2.25232,0.499425887424,2.7957405670954927
"COc1cccc(C[C@@H](NC(C)=O)C(=O)Nc2ccc(N(C)C)c(Cl)c2)c1
",3.1005,0.7533309852429999,2.4950452489735953
"O=C(N[C@@H]1CCCNC1=O)c1csc(C#CCCO)c1
",0.4904,0.7239583329629999,3.3294204857439937
"Cc1cc(C)n(NC(=O)c2ccc3c(c2)nnn3C)c(=O)c1
",1.13074,0.7783866122750001,2.6095122600871363
"Cc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1
",3.62072,0.814478561147,1.5792361230116967
"CCOC[C@@H]1CCN(C(=O)[C@@H](C)Sc2nnnn2C2CC2)C1
",1.3736,0.712720182845,3.2727334319598884
"CC[C@H](NC(=O)C[C@@H](C)Cc1ccc(Cl)cc1)c1c(C)nn(C)c1C
",4.52654,0.752750168203,3.0908661861504734
"CCc1ccccc1NC(=O)[C@@H](C)CCOc1ccccc1
",4.2927,0.793459951947,2.2001604940401838
"CC(C)(C)n1cc(C[NH+]2CCCN(C(=O)c3cccs3)CC2)cn1
",1.6306,0.9248568084,4.122621395271368
"CC(=O)Nc1cc(NCc2c(C)nn(C)c2Cl)ccc1C
",3.26084,0.896301362881,2.1846168997843964
"CC(=O)N1CCc2cc(NC(=O)Cc3ccccc3C)ccc21
",3.08522,0.935429929937,1.925895512618803
"CN(C)C(=O)c1ccc(CNC(=O)c2cn(C)nc2-c2ccccc2)cc1
",2.7189,0.755195877595,1.9924292007044182
"COc1ccc(CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)cc1
",2.3265,0.452816737963,5.347156537914136
"O=C1CCCN1c1cccc(-c2csc(CCc3ccccc3)n2)c1
",4.7221,0.6385859938840001,2.0893674523928585
"COC(=O)c1ccc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2[O-])cc1
",2.3990400000000003,0.6042612691179999,2.772974577629695
"Cc1cc(C)c(OC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1
",3.66766,0.620312921818,1.9612461524063107
"C[C@@H]1C(C(=O)OCCOc2ccccc2)=NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2
",4.2392,0.5094193470139999,3.2707125857847363
"CC[C@H](C)[NH2+]CCCOc1ccc(Br)cc1C
",2.88832,0.763824129336,3.599618097931764
"CC(=O)c1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1
",3.0211,0.850915965799,1.7186672278592248
"Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2c1
",4.98904,0.366024512102,2.4734625469419034
"CC(C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCCN(S(C)(=O)=O)CC1
",0.6872,0.817396475077,3.994543561716085
"O=C([O-])C1CCN(c2ccnnc2)CC1
",-0.5571,0.675046572316,2.930650113437192
"CC[C@H](C)[NH+](C)CCNC(=O)c1n[nH]c2ccccc12
",0.6059,0.73651763665,3.9559240711571233
"COc1cccc(CNC(=O)c2nc(C(C)(C)C)n[nH]2)c1
",2.0408,0.906171773561,2.350815768973284
"Cn1ncnc1CCNC(=O)c1ccc(C#N)cc1
",0.65928,0.8850680005500001,2.1600463794219533
"CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](C)C
",2.5666,0.6869802187270001,3.3434800690210893
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH+]2CCCC[C@@H]2C[NH2+]C2CC2)C1
",-0.4946,0.747097599454,5.848607303098206
"CC(=O)c1ccc(NC(=O)CC[NH+]2CCN(Cc3ccc(Cl)s3)CC2)cc1
",2.3334,0.6945968073280001,3.2263083794204395
"Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccco2)CC1
",1.6484,0.8867481992380001,3.5209306317814764
"COCCN(Cc1cnc(Cl)s1)C1CC1
",2.4073,0.771104209021,2.6331309210017193
"COc1cc2nc(SCC(=O)[O-])nc([O-])c2cc1OC
",-0.4374,0.559915400223,3.1984184527340935
"CC(C)[C@@H](C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1
",2.4065,0.860250682516,2.6490357597580707
"COc1cccc([C@@H]2CN(c3nccc(N)n3)[C@@H]3C4CC[NH+](CC4)[C@H]23)c1
",0.7169,0.8665611881119999,5.286320728930415
"Cc1ccc(C[S@@](=O)Cc2cn3cc(Cl)ccc3n2)cc1C
",4.05344,0.6955439126010001,3.081230894607355
"CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1
",1.3498,0.7907031499799999,2.867837223209815
"N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2occc2-c2ccccc2)CC1
",3.96928,0.672154126252,2.749973842598907
"CCOC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)CC1
",1.06892,0.61053381088,2.3824706447295583
"CCn1ccnc1C[C@@H]([NH3+])c1nc[nH]n1
",-0.4532,0.7386107014309999,4.479110250546173
"C=CC[NH+](CC(=O)[O-])[C@@H]1CCN(C(C)C)C1
",-1.7101,0.582310860146,5.252649461310798
"COc1cccc(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)c1
",4.483219999999998,0.585693188916,3.2366235878784524
"O=C(NCCCOC1CCOCC1)NCc1cc(=O)[nH]c2ccccc12
",1.913,0.662593584053,2.37849952994949
"CC[C@H]1CCC[C@@H](NC(=O)Nc2ccc(NC(C)=O)cc2)C1
",3.7353,0.770031709681,2.613064697468573
"Cc1ccc([C@@H](CNC(=O)c2ccc3c(c2)COCO3)N2CCOCC2)o1
",2.25782,0.86988230528,2.9439289353863973
"C[NH+](CC(=O)N1CCCN(c2[nH]c3ccccc3[nH+]2)CC1)C1CC1
",-0.3022,0.837394805294,4.573922496982956
"CS[C@H]1CCC[C@@H]1N(C)C(=O)Cc1cccc(O)c1
",2.6772,0.917212652426,3.3123291713947034
"CCC(CC)c1cc(CNC(=O)N[C@H]2CCC[C@H]2CO)on1
",2.5384,0.72078723181,3.5002525386596397
"Cc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccn2)n[nH]1
",3.29442,0.6849383324230001,2.7215358749093763
"COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)c(OC)c1
",2.6314,0.834981747723,2.024491660169668
"[NH3+][C@@H](CC[NH+]1CCCC1)c1ccco1
",-0.3686,0.702751144297,5.42690335642388
"C[C@@H](CCC[C@@H](C)[NH3+])c1nc([C@@H]2C[NH+]3CCN2CC3)no1
",-0.7709999999999999,0.755539131407,6.199993038036571
"C[C@H](C[NH+]1CCCCC1)NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
",0.04658,0.7348909730650001,3.9711767246784175
"OCC1CC[NH+](CC2CCCCC2)CC1
",0.8539,0.723408355383,3.931451650272448
"CCc1noc(-c2ccc(C)c(NC(=O)NCC(=O)OC(C)C)c2)n1
",2.68052,0.77576612135,2.3235850154408557
"CCCCCNC(=O)c1nc(C)n(-c2ccc(F)cc2)n1
",2.63482,0.829204975536,2.06212471560818
"COc1ccc(CN2CC[NH+](CC3CC3)C[C@@H]2CCO)cc1C
",0.8651200000000001,0.795047208804,4.127269557615261
"Cc1cccc(C)c1OC1CN(C(=O)CN2CC(=O)NC2=O)C1
",0.44484,0.8348381856460001,2.536201311435372
"CCCOc1ccccc1CN1C(=O)C(=O)c2cccc(C)c21
",3.51332,0.7758845574779999,2.056415749305195
"Cc1cc(C)c(CC(=O)c2ncc[nH]2)c(C)c1
",2.76036,0.8163749844660001,2.469164781513223
"COC(C)(C)C[C@H](C)NC(=O)c1cn(-c2ccc(Cl)cc2)nc1C
",3.76752,0.837772502836,2.845436939998134
"O=C1CNC(=S)N1c1ccc(Cl)cc1
",1.5611,0.7448573667589999,2.3205196389465765
"C=C(C)C[C@@H](O)c1cccc(C)c1
",2.9946200000000003,0.6946337164149999,2.5989050187303833
"C[C@@H](NC(=O)NC[C@H]1CC=CCC1)[C@@H](O)c1ccc(Cl)cc1
",3.4174,0.712586641344,3.3167620052289486
"CCc1ccc([C@H](CC)[NH2+][C@H](C)c2ccc(F)cc2)cc1
",4.1638,0.7888973126109999,3.5318764398745195
"COCCOc1ncccc1C(=O)Nc1c(-c2ccccc2)nc2ccccn12
",3.6738,0.475654053845,2.287171889847018
"CC[NH+](CC(=O)N(C(C)C)C(C)C)CC1CC[NH2+]CC1
",-0.49,0.6767143708910001,5.2619393791313085
"C=CCONC(=C)C([O-])=C1C(=O)CCCC1=O
",0.1438,0.188173801448,3.68446892297768
"O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N[C@@H]1CCS(=O)(=O)C1
",2.6142,0.827914696199,2.7898056373060967
"CCC[C@H]1C[C@@H]1NC(=O)Cn1cnc2c(C)cccc2c1=O
",2.00972,0.922883684015,3.074974623026886
"CN(C)c1cc2c(cc1I)OCO2
",2.0859,0.742636951461,2.563951288470365
"C[C@H]1CC(C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)C[C@H](C)O1
",1.23498,0.854615681312,4.035416451741661
"CC[NH+](C)CCOc1ccc2ccccc2c1
",1.7532,0.832163586399,3.331143279133541
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NCCN1CCOCC1
",2.29572,0.7894138194320001,2.294066412540584
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cc3c(cc1Cl)OCCCO3)CC2
",1.7846,0.802055385529,4.991440653781046
"Cc1cc(C)c(NC(=O)C[NH+]2CCC[C@@H]2C(=O)NCc2ccco2)c(C)c1
",1.50706,0.728374522202,4.03917705136889
"Cc1cc(C)c(NC(=O)c2cc3cccnc3n(C)c2=O)c(C)c1
",3.11106,0.77845145332,2.200060776017992
"C[C@H](NC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)C(N)=O
",-1.7697,0.593152874602,3.9745280723869705
"O=C1C[C@]2(CCSC2)C(=O)N1Cc1ncc(-c2cccc(F)c2)o1
",2.8629,0.793864497878,3.6804135277685344
"Nc1cc(NC(=O)[C@@H]2CCCO2)ccc1Br
",2.1488,0.8211158446160001,2.594002315498461
"Cc1ccc(CC(=O)Nc2cccc(CN3C[C@H](C)O[C@H](C)C3)c2)cc1O
",3.49102,0.8291791141670001,2.8463509380085665
"O=C(Nc1ccc(Br)cc1)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1
",3.0218,0.8142829683310001,2.7309688564710393
"O=C(Cn1cnnn1)Nc1sccc1C(=O)NC1CC1
",0.2655,0.842696188893,2.44473360915662
"Cc1occc1[C@@H](Br)Cc1cccc(F)c1F
",4.5449199999999985,0.7250039748389999,2.9640354465406014
"Cc1noc(C)c1[C@H](C)C[NH2+][C@H](C(C)C)C1CC1
",2.3929400000000003,0.8436543073109999,4.509165047911448
"CN(Cc1ccccc1O)C(=O)Cc1cccc(Br)c1
",3.3558,0.913988348834,1.9128130481386891
"Nc1nccnc1C(=O)N1CC=C(c2ccc(O)cc2)CC1
",1.6939,0.8865612244200001,2.4382837967471964
"CCc1ccccc1[C@@H]1CCC[NH2+]1
",1.6473,0.7112644076669999,3.9979367480536916
"COc1ccc(CC2=NN3C(=N)/C(=C/c4ccc(F)cc4)C(=O)N=C3S2)cc1OC
",3.70477,0.719140222838,2.628735933190679
"CC(C)CC[NH+]1Cc2cccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)c2C1
",2.1205,0.730413465871,4.095931446548029
"O=C(Cc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1)NCc1cccs1
",4.6518,0.602110022331,1.940613873925933
"COc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1
",3.0208,0.417504457761,1.8822376429010443
"FC(F)(F)c1ccc2[nH]c3c(c2c1)CNCC3
",2.8324,0.722698232006,2.496865620302096
"C[NH+](C)Cc1ccc(C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
",1.1096,0.78143388342,3.193153308481657
"NC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCCS3
",1.4714,0.7276687295890001,2.8038055717904005
"C[NH2+][C@]1(C(=O)[O-])CCC[C@H](Sc2n[nH]c(=O)n2C)C1
",-2.175,0.694579942457,4.9420689056807365
"C[C@H](C(=O)NC1CCCC1)[NH+](C)Cc1cccc(C(F)(F)F)c1
",2.1674,0.8556307333740001,3.7343252465417183
"COc1ccc(-c2noc(C[NH2+]C3CCCCC3)n2)cc1
",2.1413,0.918491087598,3.013542131598422
"COc1cccc([C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2F)c1
",3.7198,0.6081175342840001,2.507531449953144
"N#CCN1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1
",2.46968,0.847367149033,2.200141146653205
"COCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccccc21
",3.7,0.535784703695,2.3861327957129963
"Cc1cc(C)n(-c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cn2)n1
",3.14934,0.3916928426870001,2.1599563598535454
"Cc1ccc([N-]S(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F
",4.533919999999998,0.641622348875,3.335114781327144
"CCc1ccc(-c2nc(CC(=O)N[C@@H](C)c3ccncc3)cs2)cc1
",4.1874,0.695975904024,2.542998537865232
"Cc1ccc(S(=O)(=O)N2CCN(C3CC3)C[C@@H]2c2ccccc2)c(C)c1
",3.51344,0.807959585969,2.6475645941027235
"C[C@@H](NC1COC1)c1c(F)cccc1F
",2.0142,0.8330400242399999,2.815812549948415
"CCCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2
",4.4125,0.648864855263,2.8215252212295385
"CCN[C@@H](CC[NH+]1CCC[C@@H]1C)c1cc(F)cc(F)c1
",2.0727,0.8204833609659999,4.593373036131254
"C[NH+](CCn1c(=O)oc2cccnc21)Cc1cccs1
",0.7659,0.767426206529,3.9730594498651732
"Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",2.05072,0.5533048101079999,3.8054284203178224
"O=C(NCc1ccc2c(c1)OCO2)c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2
",2.9765,0.459005114202,3.0621820328871774
"Cc1ccc(/C=N/Nc2nc3ccccc3s2)o1
",3.64372,0.560210451303,2.230553597254614
"C[C@H]([NH2+]CC/N=C(\O)c1ncccc1O)c1cccc(-c2ccccc2)c1
",3.0834,0.33892452492200004,3.543702997254421
"Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC(N2CCO[C@H](C)C2)CC1
",-0.26696,0.7320898368050001,4.2663118930089245
"Cc1noc(COCC(=O)N2CCSC[C@@H]2c2ccc(C)o2)n1
",2.11274,0.8294222624330001,3.364639347389696
"O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc([N+](=O)[O-])cc1Cl
",3.7828,0.422799599643,2.3377660279252
"CC[C@@H]1CN(C(=O)c2c(F)cc(Br)cc2F)CCO1
",2.9783,0.824010350383,2.809336629828492
"Cc1ccc([C@H]2CCCN2C(=O)CCOC2CCOCC2)cc1C
",3.55264,0.808276371006,2.7682214936384746
"CCCN1CCO[C@H](C(=N)OCC)C1
",1.11097,0.5530907899759999,3.2258511122327977
"O=C(Nc1ccc(Cl)cn1)c1ccccc1F
",3.1264,0.878049613888,1.6814483126097883
"COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
",4.4385,0.29366306163,2.9710859447896905
"Nc1ccc(S(=O)(=O)[O-])cc1
",0.1729,0.495539972726,2.5592730153423218
"O=C(c1nn(-c2cccc(Br)c2)c2c1CCCC2)N1CCC[C@@H]2COCC[C@H]21
",4.1547,0.672336496228,3.3512917585146527
"CCC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1c(F)cccc1Cl)C2
",2.0084,0.90773229875,5.1510338666025755
"Cc1ccc(/C([O-])=C(\C#N)C(=O)c2ccc([N+](=O)[O-])cc2)s1
",2.4426,0.214989183315,2.866437972571372
"C[C@H]1CC[C@@H]([NH2+]Cc2ccc(C(N)=O)o2)c2ccccc21
",2.0805,0.906211816035,4.094136126967086
"CSc1ccc2cc(CN3C(=O)N[C@](C)(c4ccco4)C3=O)c(Cl)nc2c1
",4.1703,0.387424819855,3.1538861177776236
"CC/[NH+]=C(/NCc1ccnc(-n2ccnc2)c1)N[C@H]1CCS(=O)(=O)C1
",-1.4099,0.471358353169,3.8894466147883087
"O=C(NCc1ccccn1)C1CN(c2nc3ccccc3s2)C1
",2.4439,0.800467361649,2.134308774121939
"C[C@@H](c1ccco1)N(C(=O)c1nccn2ccnc12)C1CC1
",2.6881,0.7391201007379999,3.3203363182160057
"Nc1nc(-c2cccc(C(F)(F)F)c2)cs1
",3.4111,0.817570952817,2.0482435802434367
"O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)[C@@H]1CC(=O)N(c2ccccc2F)C1
",3.8757,0.6691749613100001,2.795391427264976
"Cc1cccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)n1
",2.71202,0.853648681271,2.3238564260000767
"CC(C)C[C@H](NC(=O)/C=C/C1CC1)c1cccs1
",3.9177,0.748605073002,3.010963419988196
"Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O
",3.03182,0.369042680647,2.554755584002729
"O=Cc1cn(CO)nc1-c1ccccc1
",1.3124,0.7719260997949999,2.306964603598193
"CC(=O)Nc1cccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
",3.7097,0.657459178009,1.9809076908678451
"C[C@](CO)(NC(=O)Nc1cccnc1)c1cccc(C(F)(F)F)c1
",3.1296,0.790490967667,2.8537037070772087
"COCCN1CCN(C(=O)NCCc2csc(C(C)(C)C)n2)CC1=O
",1.4833,0.8334497646469999,2.6469288281498877
"COc1cccc(CCCNC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)c1
",3.4473,0.37795167646,2.0913411318753017
"C[NH2+][C@@H](Cc1ccccc1)c1ccc(C)cc1F
",2.61112,0.848651119842,3.1384488136533553
"COc1ccc([C@@H](O)CN[C@@H](C)c2sccc2C)cc1OC
",3.45792,0.802312092898,2.923343202939833
"O=C(NCCC(=O)N1CCCC1)NCc1ccc(Cn2cnc3ccccc32)cc1
",2.8963,0.629191098558,2.135821760010918
"[O-]C1=N[C@H](c2nc3c(s2)CCC3)[NH+]2CCCC[C@@H]12
",-0.1598,0.7898275029,5.406858142576642
"CCS(=O)(=O)c1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1
",3.1531,0.752920094155,2.029708598814006
"C[C@@H](C(=O)NC(N)=O)[NH+]1CCC(c2cc3ccccc3[nH]2)CC1
",0.5136,0.677772781449,4.010775861644672
"CCOCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O
",-0.5611,0.350355067115,4.38764036669631
"CC[NH+]1CCN(CC(=O)Nc2cccc(NC(=O)c3ccoc3)c2)CC1
",0.6908,0.723325090062,3.1504307202328907
"CC[NH2+][C@H](c1ccc(F)c(F)c1)[C@@]1(C)CCCO1
",2.1583,0.88036075581,4.3053202402191415
"O=C(CNC(=O)c1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1
",0.8699,0.469380320195,2.1341052021800633
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(-c2nc3ccccc3s2)s1
",4.3924,0.43113227795,2.7676633290600545
"Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@@H](NC1CC[NH+](Cc3ccccc3)CC1)C2
",2.1836,0.491501274868,3.7774302558806316
"O=C([O-])[C@H]1C[NH2+]CCN1Cc1cccc(F)c1
",-1.6768,0.7259781434389999,4.0901725373753
"O=C(COc1ccc(F)cc1)NNC(=O)c1cccs1
",1.7272,0.850380097211,1.8304137710999413
"CCNC(=O)[C@H](C)NC(=O)c1n[nH]c2ccccc12
",0.8173,0.772393183364,2.4849865572595498
"O=C(C[C@H]1OCCc2ccsc21)N1CCCC[C@@H]1Cn1cccn1
",3.0298,0.8462266950949999,3.5762344979572216
"O=C1CN(C(=O)C[NH+]2CC[C@@H](OCCCc3ccccc3)C2)CCN1
",-0.7486,0.66778182836,4.0649685477695146
"COC(=O)[C@H](CO)NS(=O)(=O)Cc1ccccc1
",-0.3601,0.7155647885340001,2.412407978857898
"Cc1oc(C)c(C(=O)NNc2cc(C#N)cc(Cl)n2)c1Br
",3.33592,0.627745656257,2.9028727702297403
"Cc1cccc(Oc2ccc(NC(=O)NCC(=O)NCC(C)C)cc2)c1
",3.68102,0.68937822245,1.893302197577464
"C[C@H](C[NH+]1CCCCC1)NC(=O)C(=O)Nc1ccc(C#N)cc1
",0.07028,0.7061978863959999,3.846104619041121
"Cc1cccc(NC(=O)C(=O)N[C@H](C)CCCO)c1C
",1.51914,0.721299134446,2.485785532977463
"O=C(Oc1ccc2ccccc2c1)c1cc2ccccc2oc1=O
",4.1654,0.304057223538,1.909220276517491
"O=C(NCc1ccc2c(c1)OCCO2)c1cnccn1
",1.1778,0.918277800565,2.061633135678268
"O=C(CCn1cccn1)N1CCN(c2ncccn2)CC1
",0.412,0.83175195646,2.2224934963626897
"CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC[C@H]3C(N)=O)cc2C1
",2.989,0.894338257121,3.208507664124136
"C[C@H]1C[C@H](N2CCC(O)(C(F)(F)F)CC2)C(=O)O1
",1.0796,0.731891621032,3.7902179325268324
"c1ccc2c(c1)C[C@@H](CN1CCC[C@H]([C@@H]3CCC[NH2+]3)C1)S2
",2.1412,0.926219371994,4.511902509523632
"CCCNc1ccnc(-c2cnn(C)c2C)n1
",2.00742,0.8785297560590001,2.4441636972251715
"Cc1ccc(-n2cnc3cc(C(=O)N4CCCC4)ccc32)c(C)c1
",3.87834,0.695522283398,2.0676328039900174
"CCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)CC1
",3.66204,0.742027029374,2.1926411385531974
"CCOc1cc(C(=O)O[C@@H](C#N)CC)ccn1
",1.93928,0.7319615188959999,2.966689783692813
"CNC(=O)c1ccc(CN(C)C(=O)N[C@@H]2C[C@@](C)(OC)C2(C)C)cc1
",2.3912,0.8594638294499999,3.4097247530445087
"O=C(NC(C1CC1)C1CC1)[C@@H]1CCOc2ccccc21
",2.8575,0.90738978979,2.898851254974764
"CCn1c([O-])c2ccc(C(=O)Nc3ccccc3-n3cncn3)cc2nc1=S
",2.6922900000000003,0.534640721754,2.796811967739586
"CC(=O)CC(=O)N[C@@H]1CCC[C@H](C)C1
",1.6604,0.705113336173,2.888246047692641
"Cc1nc2cc(C(=O)[O-])ccc2n1C
",0.24522,0.6611317428019999,2.701122286096995
"CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)c1
",4.3526,0.470098733447,2.8494920704909656
"C[C@H]1Oc2c(cccc2C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)NC1=O
",4.2016,0.462786195862,2.8412397031270444
"CCn1cc(S(=O)(=O)[N-]c2nc3ccc(C)cc3s2)cn1
",3.21522,0.727511634347,3.360208679102312
"CCCCCCC(=O)N1CCCC[C@H]1C(=O)[O-]
",1.0878,0.661498056241,2.8650796363933013
"CC(C)=C1Oc2c(ccc(OC(=O)[C@H](Cl)c3ccccc3)c2C)C1=O
",4.74952,0.32925892407900004,3.1682880863602154
"CC[C@H](C)NC(=O)CCc1c(C)nn(C)c1C
",1.88424,0.855026732931,2.521212729682992
"O=C(Nc1nc(C(=O)N2CCn3c2nc2ccccc23)co1)c1cccs1
",2.9985,0.584501143824,2.7150104798516534
"N#Cc1ccc(CNc2ccc(C#N)cn2)cc1
",2.43706,0.884568598977,2.0776890946309674
"COc1ccc(Cl)cc1Nc1ncnc(Cl)c1N
",3.1178,0.8365138652230001,2.1363351182996078
"O=C([O-])CCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
",0.8259,0.648494297129,2.542823118299607
"COc1cccc(/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1OC
",4.9067,0.549880444909,1.98033394987276
"C[C@H](c1nncn1C1CCCC1)n1cc(-c2cnc(-c3ccccn3)nc2)nn1
",3.113,0.51180950202,3.3890772947661656
"Cc1cc(N)ccc1S(=O)(=O)Nc1ccc(C(C)C)cc1
",3.5014199999999995,0.829979084709,1.9018930131447205
"C[N+]1([C@H]2CC[C@H]3CC[C@@H]2C3=O)CCCCC1
",2.3746,0.622959776479,4.757272341113271
"O=C(NCC1CCOCC1)c1cc(-c2cccnc2)c2cnccc2n1
",2.8482,0.77874934876,2.4810394794736506
"COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(N)=O)cc3N2)cc1OC
",2.6595,0.8602073776520001,3.722222082672468
"C[C@H](c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1
",3.4295,0.806538194704,2.4757391665946127
"Nc1ccc(OCC(=O)c2ccccc2)cc1
",2.5305,0.643625164218,1.5089931124528029
"COc1ccc2c(c1)NC1(CCN(C(=O)CCn3nccc3C)CC1)NS2(=O)=O
",1.31292,0.782949208854,3.46689275791901
"Cc1nc2ccccn2c1C(=O)NNC(=O)CCc1cccc(F)c1
",2.17562,0.717226535678,2.2302742047573574
"CN1CCN(C(=O)C[C@@H]2SC(N)=NC2=O)Cc2ccccc21
",0.8118,0.8869752020299999,2.991887470289738
"CCc1n[nH]c([C@H]2CN(C(=O)CCCn3cccn3)CCO2)n1
",0.9439,0.868745591192,3.353694279025225
"Cc1c(C(=O)O[C@@H]2CC[C@@H](S(C)(=O)=O)C2)oc2ccc(Cl)cc12
",3.51712,0.76848126562,3.3267164553329263
"CCCn1c(C)nnc1S[C@H](C)C(=O)N1CCNC1=O
",1.02892,0.8324335130220001,2.9799576075695384
"Cc1cccc(N2C(=O)N=C([O-])/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1
",3.74812,0.605456251606,2.8933621072623144
"Cc1nc2ccc(NC(=O)C(=O)NCc3ccc(F)cc3)cc2o1
",2.53022,0.7229416730320001,2.0698468311393388
"CSc1ccccc1NC(=O)Cc1cccc2ccccc12
",4.7429,0.674005188645,1.7685824918021424
"OC1(C[NH+]2CCCC[C@H]2Cn2cccn2)CCCCC1
",1.0157,0.875291363771,4.561482382760773
"CC1(C)CSC[C@H](Nc2cccc(F)c2C#N)C1
",3.64098,0.8622906128389999,3.3668178815266567
"CCCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",1.6428,0.637436666648,1.950493310607298
"COc1ccc(OC)c(CN(C)S(=O)(=O)c2cc(C)c(C)s2)c1
",3.20284,0.7864122628839999,2.3077003188795397
"Cc1c(CC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
",3.33272,0.447876959904,2.585874351741017
"COc1ccc(-c2nc(C[NH+](Cc3ccccn3)C(C)C)co2)cc1
",2.7387,0.7159333000220001,3.5385485378652324
"O=C1NC2(CCCCCCC2)C(=O)N1CN1CCN(c2cccc[nH+]2)CC1
",1.6151,0.825891683698,3.6861932002354716
"Cc1ncc([C@@H](C)NCc2cccc(NC(=O)Cn3cccn3)c2)s1
",3.13752,0.673731266672,2.8602081532498485
"O=C(CN1C(=O)c2ccccc2C1=O)NCC#CCOc1ccc(F)cc1F
",1.7594,0.6344220157580001,2.37170803151758
"COc1ccc(CNC(=O)NCC2(c3ccc(OC)cc3)CCCC2)cc1
",4.015,0.748439581397,2.0799135358025183
"Cc1nc(NC(=O)COC(=O)c2cc3c(cc2O)CCCC3)sc1C
",3.13984,0.8068796704819999,2.324081785627192
"CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC)cc1)CC(=O)N2
",3.1448,0.603033065117,3.088646614788309
"O=C1CC[C@H](n2cc([N+](=O)[O-])cn2)C1
",1.0854,0.529155892755,3.2494570293925618
"Cc1csc2nc(CCNS(=O)(=O)c3cccs3)cn12
",2.28672,0.783267196665,2.6401781435695746
"CCC1CCN(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)CC1
",0.1155,0.8150928119580001,3.5543213239043765
"Cc1ccc(N(C)C[C@H](C)CS)c(C)c1
",3.30554,0.753109173373,2.894613882030969
"Cc1cc(C(=O)NCC[C@H](O)C(F)(F)F)on1
",1.02612,0.850271210052,3.0087358066060688
"NC(=O)[C@H](CC(=O)NC1CC1)N1CC[NH2+]CC1
",-2.612,0.5188251626829999,4.191635446540602
"C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[NH+]1CCO
",1.4931,0.677676709596,5.526960349097333
"COCc1nc(-c2ccc(CCNS(C)(=O)=O)s2)cs1
",2.1097,0.846362912975,2.556387223962865
"C[C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCOC1=O
",2.9214,0.810346384693,3.1592260435782484
"C[C@@H](O)CC(C)(C)CNC(=O)N(C)Cc1ccc(N2CCCCC2)cc1
",3.6154,0.759949293838,2.829538329613788
"CCCn1c([C@H]2CCN(C(=O)Cc3cccc(F)c3)C2)nc2cccnc21
",3.539,0.677661766431,2.7564000386745398
"CCCOc1ccccc1-c1cc(C[NH3+])n[nH]1
",1.6074,0.829285897659,2.9241491564088453
"CC(=O)Nc1ccc(OC[C@H](O)c2ccc(F)cc2)cc1
",2.8965,0.882201559832,2.1814074475444887
"CC(C)NC(=O)N1CCc2nc(NC(=O)NC3CCCC3)sc2C1
",2.6833,0.779144760415,2.448596152406308
"CC1(C)CCC[C@@H]1NC(=O)NNC(=O)[C@@H]1CCCO1
",1.0745,0.664929926708,3.4589233658794623
"Cc1noc(C)c1C(=O)N(C)C1CCCCC1
",2.69614,0.789283685121,2.2693912954248443
"Cc1csc(-c2ccc(NC(=O)[C@@H](C)OC[C@H]3CCCO3)cc2)n1
",3.64112,0.844621562674,2.9248154108593827
"COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2ccccn2)NC1=O
",2.9915,0.8098882714360001,3.1942681113185696
"Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(N)=O)CC2)c1
",1.97474,0.885053973232,2.265565617447546
"COc1ccccc1[C@H](C)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)o1
",4.1032,0.595755091575,2.7876862605807293
"CCS[C@H]1CC[C@H]([NH+](C)Cc2nc(N)c3c(C)c(C)sc3n2)C1
",2.57924,0.867158909507,4.793961780197167
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)c1cc([N+](=O)[O-])ccc1Cl
",2.2313,0.664103753565,3.078220378398239
"COc1ccccc1-n1ncnc1CSc1nncn1C
",1.6967,0.67338981028,2.536044629259408
"O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)Nc1cccc(F)c1
",0.2447,0.847138145389,3.298454290937345
"CC[C@@H](C)NC(=O)c1ccc(CNC(=O)c2ccncc2)cc1
",2.5399,0.859438964148,2.200695861644672
"C[C@@H](Nc1ccc(CO)cc1)C(=O)Nc1ccccc1C(C)(C)C
",3.9155,0.754383169293,2.3671079028814055
"CCOC(=O)C1(C(=O)Nc2ccc(F)cn2)CC1
",1.5025,0.657281853147,2.399359539021741
"COc1ccc(C2=NN(c3ccc(C)cc3)C(=O)/C2=C\c2ccccc2)cc1
",4.83812,0.59161135533,2.0886178010729197
"CN[C@@H](c1[nH]cc[nH+]1)c1ccccc1OC(F)(F)F
",2.0362,0.8987242866799999,4.015968850438069
"CCCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1CC
",4.3519,0.799433202807,2.2565396977151053
"O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCc2ccccc21
",2.3582,0.7786887911229999,3.145283074219289
"COc1ccc([C@H]2CCC[NH+]2CCOc2ccc(S(N)(=O)=O)cc2)cc1
",1.1414,0.767741163189,3.817918586435168
"CC[C@@H]1CN(C(=O)c2coc(CN3CC[NH+](Cc4ccccc4)CC3)n2)CC[NH2+]1
",-0.6269,0.707691526455,4.610754417779951
"CC1(C)CCC[C@H](Oc2cccc(F)c2F)[C@H]1[NH3+]
",2.5328,0.865596558982,3.774402469418512
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C)c1nc2ccccc2o1
",4.7793,0.662568372937,2.883503742711558
"O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1cccc(Br)c1
",5.3175,0.5968449122680001,2.3332210392841364
"Cc1cc(=O)c2cc3ccc4cccc5ccc(c2[nH]1)c3c45
",4.73392,0.308860525371,2.384346914879064
"O=C(c1nc(C2CC2)n2ccccc12)N1CC[C@@H](O)C1
",1.4185,0.907650971652,2.8821241294686915
"CC(C)(C)c1nc(CN(Cc2ccsc2)c2ccccc2)no1
",4.6354,0.654362012497,2.529624388358449
"CCC[C@@H](O)[C@H]1CCOC2(CCCC2)C1
",2.8868,0.772937588051,3.9851861917859215
"O=C(Nc1ccc(Cl)nn1)c1coc(-c2ccccc2)n1
",3.0373,0.794788133149,2.2079883871408708
"COc1ccccc1[C@H](N[C@H](C)c1ccc(C)s1)c1ccccn1
",4.90032,0.6640440538,3.035524440959718
"CCc1c(C)nc2n(c1=O)C[C@H](C(=O)NCc1cccs1)CS2
",2.21392,0.862192910457,3.264387222591417
"CC(C)CC[NH+](C)C[C@H](O)Cn1cccn1
",-0.1952,0.69845433494,4.5172436392259065
"CCCn1c(CN(C)[C@@H](C)c2ccc([S@](C)=O)cc2)nc2ccccc21
",4.3767,0.5940752733519999,3.1314622910459957
"CC[C@H](C)NC(=O)CC[NH2+][C@H]1CCOC2(CCCCC2)C1
",1.7365,0.790383907387,4.671541505578753
"C[C@H]1C[C@H]1C(=O)N1CCC[C@H](c2nn(C)cc2-c2ccnc(N3CCCC3)n2)C1
",2.8393,0.792092193459,3.6480302848613326
"C[C@H]1CN(Cn2ncn(-c3cccc(Cl)c3)c2=S)[C@H](C)CO1
",3.12339,0.794871287361,3.4997455907688195
"CCc1nnsc1C(=O)NC1CCN(c2cccc[nH+]2)CC1
",1.3134,0.932856713279,3.453546914879065
"O=C(Cc1cc(-c2ccc(F)cc2)on1)Nc1ccc(Br)cc1F
",4.5635,0.675985415776,2.072357464623501
"CC[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(S(=O)(=O)CC)cc1
",3.5705,0.840594535844,2.8144663179702896
"CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
",2.3648,0.7588069821629999,1.9919387964426003
"Cc1nnnn1[C@@H](Cc1ccccc1)C(=O)NCC1([O-])CCC1
",0.16452,0.840457678674,3.355141305431654
"Cn1c(SCc2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1
",3.6826,0.394956779036,1.9730173953514567
"CSc1cccc(NC(=O)N[C@H](C)CCc2ccccc2)c1
",4.5513,0.734178504227,2.2748989555786423
"C[C@H](C[C@@H](O)c1ccccc1)Nc1ncnc2nc(N)ccc12
",2.5311,0.668783212296,3.1635685032849743
"Cn1c(Sc2ccccc2[N+](=O)[O-])nnc1-c1cccs1
",3.603,0.528859477993,2.3146936204321698
"COc1cccc2c1OC[C@H](NC(=O)CCCc1c[nH]c3ccccc13)C2
",3.6191,0.684171885793,2.7537178350942835
"COc1cc(F)cc(CNC(=O)c2sc(C)cc2OC)c1
",3.14282,0.910248138452,2.184234601864532
"CCc1ccccc1N1C[C@@H](C(=O)Nc2cccc(Cl)c2C)CC1=O
",4.20242,0.856663485236,2.435792548854243
"CNC(=O)c1c(NC(=O)c2nnn(Cc3ccccc3)c2C)sc2c1CCCC2
",3.18702,0.667427160163,2.3786335962200216
"CC(C)CC[S@@](=O)CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
",3.9654,0.781036936024,3.1849966764176347
"C#CCOc1ccc(F)cc1NC(=O)CNC(=O)OC
",1.1322,0.802914615253,2.1861085226641648
"CNC(=O)[C@H](C)CN(C)C(=O)C1(c2ccc(F)cc2F)CCCC1
",2.6171,0.8944407787180001,3.0967595435484303
"C[C@H]1CN(Cc2ccccc2NC(=O)C(=O)N2CCCCCC2)C[C@@H](C)O1
",2.6369,0.824913634401,2.9553793674738387
"CC(=O)O[C@@H]1c2c(C)c(C)cc3c2[C@@]2(CC(C)(C)C[C@@]1(C)C2)C(=O)O3
",4.29444,0.540858641997,5.5097777086269275
"CC[C@@]1(c2ccccc2)NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
",2.9521,0.509981853768,2.6086044169861107
"COc1cc(C)c(/C=N\NC(=O)c2ccc(F)cc2)cc1C(C)C
",4.03002,0.641375207032,2.105778957836172
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)s1
",3.5706,0.674036843969,1.9657205506361937
"O=[N+]([O-])c1ccc(N/N=C/c2ccccc2Cl)c(S(=O)(=O)N2CCOCC2)c1
",2.7151,0.430851306629,2.378177164915828
"c1cncc(-c2cn(C3CC[NH+](C4CCCCCCC4)CC3)nn2)c1
",2.6728,0.930697792797,3.5895921592535647
"CC(=O)N[C@@H](CSCc1ccnc2ccccc12)C(=O)[O-]
",0.7226,0.864798353702,3.060833001651397
"O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.3328,0.551880730554,2.6231544160202827
"FC(F)n1ccnc1CSC[C@@H]1C[C@H]2CC[C@@H]1C2
",3.9476,0.7799729598,4.6196359086850745
"Cc1csc(CCCCNS(=O)(=O)N(C)C)n1
",1.17022,0.77056578472,2.477096347726844
"Cc1nc(C2CC[NH+](CC(C)(C)S(C)(=O)=O)CC2)no1
",-0.03648,0.8694233548270001,4.19837989795554
"N/C(=[NH+]/Cc1ccco1)SC/C=C/c1ccccc1
",1.6215,0.648336162402,3.3076379545135284
"CO[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
",2.6762,0.926366140032,2.2196338722748514
"C[C@@]1(C[NH2+][C@H]2CCCCC[C@@H]2C#N)CCCO1
",1.59138,0.764575242678,4.81854148349089
"CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
",2.9760000000000004,0.794459861336,4.110239697868083
"CC(=O)Nc1ccc(C(=O)OCc2cc(-c3ccc4c(c3)OCCO4)on2)cc1
",3.4282,0.64823763258,2.239015470971774
"[NH3+]C[C@@H]1CC[C@H](C(=O)Nc2ccc(Cl)c(Br)c2)O1
",1.8305,0.8914540808220001,3.7107220863729857
"O=C(NCc1ccc(Cl)cc1)c1ccc(CNc2c(O)c(=O)c2=[N+]2CCCCC2)cc1
",2.7796,0.513750889668,2.6214897018737897
"CC(C)[C@H]1C[NH2+]CC[C@@]12CCC[C@H]2C
",2.0321,0.663883794747,5.524012283657314
"COC(=O)C(C)(C)C[NH+]1CC[C@H](C)[C@@H](N)C1
",-0.5624,0.663859104808,5.1181403314727625
"O[C@H]1CCC[C@H]1CNc1cc[nH+]c2ccc(Cl)cc12
",2.8802,0.899058031881,4.1698299815279665
"COc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)c1ccco1
",3.86642,0.628658609458,1.903669275431893
"CCOC(=O)[C@H](C)N1CC[C@@H]([NH+](CC)CC)C1
",-0.063,0.6835055183319999,4.412438820816946
"O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2O)n1)Nc1c(F)cccc1F
",2.6709,0.224339730398,2.7002403436600613
"Cc1ccc(-c2nc(C)c([C@@H](C)NC[C@H](O)c3ccncc3)s2)cc1
",4.20614,0.669366580353,3.0575898748892416
"CCn1c(S[C@H](C)C(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccco1
",4.12482,0.632078862095,2.6664769228698475
"CC[C@@H](C)N(CC)C(=O)c1cccc(C#N)c1
",2.81888,0.792619180986,2.5169154721579083
"O=c1ccc(=O)n2n1C[NH+](Cc1ccco1)C2
",-1.3833,0.736160886455,4.076070035529724
"C[C@H]1C[C@@H](N(C)C(=O)Cn2c(C3CCCCC3)nc3ccccc32)CC[NH+]1C
",2.608,0.879370464237,4.132230224962918
"COc1ccccc1Oc1ncccc1CNC(=O)[C@H]([O-])C(F)(F)F
",1.7899,0.8602734642919999,3.012609156594329
"C[NH+]1[C@H]2CC[C@@H]1CN([C@H](C[NH3+])CCc1ccccc1)CC2
",-0.0189,0.808019757411,5.644357873197792
"Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1-n1cccn1
",1.78,0.711086017635,2.320436276470337
"Cc1nn(Cc2ccccc2)c(C)c1CN1CCOC(C)(C)C1
",3.15904,0.856294958838,2.2781544475300457
"NC(=O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
",4.2008,0.557195611008,2.05872057231995
"CCN(C(=O)c1cnn(C(C)C)c1C)[C@H](C)c1ccc(C#N)cc1
",3.8674,0.811635759815,2.9577718512407376
"CC[C@H](C)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
",3.2332,0.836291691167,2.329974163879001
"O=C1CNC(=O)C1/C=[NH+]/Cc1ccc(Cl)cc1
",-0.6935,0.5759647929789999,4.005912921990683
"O=C1Cc2ccc(Cl)cc2N1CCCCCS
",3.3292,0.6305948771509999,2.3893473510713257
"Cc1ccc(C)n1[C@@H](C)C(=O)NCC(=O)N1CCCC1
",1.40454,0.913759975325,2.7219080970800267
"CS[C@@H]1CC[C@@H](NC(=O)c2ccncc2)C1
",2.0955,0.877110471162,3.058350480211008
"C[C@@H]([NH2+]CCCO[C@H]1CCOC1)c1nc2ccc(Cl)cc2n1C
",2.0467,0.789694082584,4.0725706011870715
"C[NH+](CCCC(C)(C)C[NH3+])C1CCC(C)(C)CC1
",1.5182,0.729046722792,5.087349266142043
"C[C@H]([NH2+]CC(C)(C)S(C)(=O)=O)C1CCCC1
",0.9517,0.798930425817,4.13949220560835
"C[C@H](C#N)CNC(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1
",3.15988,0.894824869058,2.9850532698242294
"CN(C(=O)c1ccc2c(c1)C(=O)NC2=O)C1CCOCC1
",0.8212,0.8306545377660001,2.3836112866642427
"O=C(NCc1ccc(O)c(Br)c1)N1CCc2cc(F)ccc2C1
",3.5617,0.818385942756,2.1929579978259053
"CN(Cc1cccc(F)c1)C(=O)CCCn1ccnn1
",1.856,0.8141287311480001,2.269147374338805
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(C)Cc1ccsc1
",0.7602,0.835178336716,3.873918018106772
"O=C(OC[C@@H]1CCN(c2ccccc2)C1)c1scnc1C1CC1
",3.7038,0.763067056622,2.9249760241457765
"CN(Cc1cnn(C)c1)C(=O)c1cc(F)ccc1O
",1.537,0.921915298055,2.1777906595008503
"CC[C@H]1CCCCN1c1nc(CN2CCOCC2)nc2sc(C)c(C)c12
",3.90924,0.784662816946,3.005940560383019
"CCN(Cc1ccc(Cl)s1)C(=O)NC[C@H]1CCOC1
",2.9695,0.8995175086470001,2.9269699631618256
"C[C@@H]1CN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)CO1
",2.359,0.915827153242,2.925682786798596
"COc1ccc2c(c1)C[C@@H](C(=O)NCCCc1nnc3ccccn13)CO2
",2.0380000000000003,0.678902319066,2.8312703180543632
"CC(C)(C)C(=O)Nc1cccc(C(=O)NOCc2ccccc2)c1
",3.5328,0.8067291708140001,1.9645464664469632
"Clc1cccnc1N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",2.2612,0.905403613789,3.945025898943205
"C[C@@H]1CCC[C@@H](OC(=O)CCCc2nc3ccccc3c(=O)[nH]2)C1
",3.3677,0.8379578634839999,3.054943170056709
"CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C)cc2)CC1
",2.68102,0.879003817187,1.8330076801197384
"CCOC(=O)/C(C#N)=C/c1cccc(F)c1
",2.29578,0.445700594763,2.074604769054627
"CCn1nc(C)c(NC(=S)Nc2ccc(Br)cc2Cl)c1C
",4.74464,0.7131741598010001,2.2537553613228583
"Cc1ccc(-n2nnnc2CSc2nnc(C)c([O-])n2)c(C)c1
",1.13846,0.6648298912430001,2.9818415481217624
"Cc1nn(C)c2ncc(S(=O)(=O)N3CC[C@@H](C[NH+](C)C)C3)cc12
",-0.56818,0.84375980295,3.7670538329041814
"C[C@@H](C(=O)N[C@H](c1cccs1)C1CCCC1)n1ccnc1
",3.5533,0.895931726727,3.2981096200313993
"C[C@@H]1CCC[C@H]([NH+](C)C[C@H](O)COc2ccccc2)C1
",1.5197,0.8349725382369999,4.219688837832402
"COc1cc(F)c(S(=O)(=O)N(C)Cc2nccs2)cc1OC
",2.1201,0.804390566644,2.396312587955986
"C[C@]12CN(Cc3ccccc3)C[C@@H]1NC(=O)c1ccccc1[C@@H]2[NH3+]
",1.6037,0.8899901171760001,3.8469446314474647
"CC[C@H]1CC[C@@H](c2noc(-c3cn(C4C[NH2+]C4)nn3)n2)C1
",0.7399,0.912068595394,4.352669014735056
"C[C@@H]1CN(Cc2ccc(C[NH2+]Cc3cccc(F)c3)cc2)C[C@@H](C)O1
",2.6985,0.869867321751,3.583496050403868
"CCn1c(SCc2cn3cccc(C)c3n2)nnc1-c1ccco1
",3.80642,0.501720491177,2.536755661132876
"OC[C@H]1CCCC[NH+]1Cc1ccc(OC[C@@H]2CCCO2)cc1
",1.1741,0.839498283513,4.278244528611272
"CCCCn1nc(C)c(C[NH+](C)Cc2cc(C)on2)c1Cl
",2.15634,0.855094874682,4.012231041484154
"Cc1ccc(CNCCc2ccccc2F)s1
",3.5279199999999995,0.780787361868,1.953172076346052
"CCCN1CCC[C@]2(CC[NH+](Cc3ncccn3)C2)C1=O
",0.284,0.886712668449,4.8931713290339856
"CC[C@@H](C)C[C@@H](C)NC(=O)c1ccc2c(c1)OCC(=O)N2
",2.572,0.8735030731829999,3.011213633598386
"C[C@]1(CNS(=O)(=O)c2cncc(Br)c2)CCCO1
",1.6915,0.916547457156,3.265912650757428
"CN(C)C(=O)[C@@H]1CSCN1C(=O)c1cccc(Br)n1
",1.4474,0.7700657399140001,3.139562073615473
"CCOc1ccc(CC(=O)N(c2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1
",3.1108,0.75182663015,2.8816178991541417
"CC(C)(O)CCc1cccc(C(=O)N(Cc2ccc(O)cc2)C2CC2)c1
",3.9005,0.767392799012,2.1874583356175066
"C[C@H]1CCC[C@]2(CC1)C[NH+]=C(N)N2c1ccccc1F
",1.38,0.8223200333580001,4.470730077299155
"Cc1cc(C[NH+]2CCC(OC[C@H]3CCCCO3)CC2)c(C)n1-c1nccs1
",2.68364,0.821055548394,4.203920171997888
"Cc1cc(Cl)ccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1
",4.1908400000000015,0.607265452,3.039682982035173
"C=CCN1C(N)=[NH+]CC12CC[NH+](C)CC2
",-3.0694,0.439848158253,6.0720032226903085
"c1cc2c(cc1-c1noc3c1C[NH+]([C@@H]1CCSC1)CC3)OCO2
",1.5168,0.912682914708,4.5371384333549045
"Cc1cc(C)cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1
",4.07416,0.7453361708570001,1.9999346527934807
"Clc1ccc([C@H]2CC[NH2+]C[C@H]2c2ccccc2Cl)cc1
",3.8279,0.8412644287729999,3.6603725459581833
"Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1
",1.726,0.712312520895,2.216611895517301
"Cn1nnnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
",2.2477,0.877496618893,2.0020016285753157
"CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC
",2.6311,0.484249040861,2.0735547695896344
"COc1ccc(-c2noc(CCC(=O)Nc3ccccn3)n2)cc1OC
",2.7201,0.692798429154,2.062206104848276
"CC(C)Oc1ccc(C(=O)NCC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1
",2.9573,0.581559538791,2.5240607616384967
"O=C(C[C@H]1CCS(=O)(=O)C1)Oc1cccc(Oc2ccccc2)c1
",3.2091,0.604780422721,2.5933485839394788
"Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1C
",2.00294,0.66052736247,2.6964363685089605
"CC(C)[C@H](CO)NC(=O)c1ccc2nccnc2c1
",1.3765,0.878693070486,2.5752216806267505
"O=C(NC[C@@H](O)C1CCOCC1)Nc1cc(F)ccc1F
",1.8738,0.799881371111,2.7142097943502232
"CC[C@H](CCO)[NH2+][C@@H](c1ccccc1)C1CC1
",1.8621,0.746973041072,4.030114280683165
"C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)[C@H]1C=c2cc(F)ccc2=[NH+]1
",-0.0794,0.7161297978319999,3.700894822231065
"N#Cc1ccccc1N1CCCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
",4.04548,0.704806931754,2.2449490387610997
"CO/N=C1\CCCc2c(C(=O)NN)sc(SC)c21
",1.7603,0.386704474358,3.1735837336842225
"C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(-n2cncn2)cc1
",4.5506,0.50616777912,2.4477815671012166
"O=C([O-])c1[nH]nc2c1CCC2
",-0.7381,0.6002184585320001,3.609991403294748
"CC(C)(C)OC(=O)N[C@H](CCO)c1ccc(Cl)cc1
",3.2882,0.87710732119,2.4130651366158222
"CCn1ncnc1C[C@H](C[NH2+]C1CC1)c1ccccc1C
",1.65852,0.8477797525570001,3.833905152889988
"O=C(N1CCC(Nc2nc3c(c(=O)[nH]2)CCC3)CC1)N1c2ccccc2Sc2ccccc21
",4.5578,0.56147185313,2.861314161972267
"CC(C)[C@@H](c1ccccc1Cl)N(C)C(=O)c1ccn(C)c(=O)c1
",3.508,0.839964292881,2.8687790721810327
"C[C@H](NC(=O)c1ccc2c(c1)NC(=O)CS2)c1cccc(C#N)c1
",3.09348,0.8903187720389999,2.7589014857691048
"CC(C)[NH2+][C@@]1(C(=O)[O-])CCC[C@H](SC2CCCCC2)C1
",1.4554,0.844263577801,4.708227642585696
"COC(=O)N1CCC[C@H](NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)C1
",2.5746,0.8862146029860001,2.722930731059078
"CC[NH2+][C@@]1(CO)CC[C@H]([NH+](C)C2CCC(C)CC2)C1
",-0.0533,0.6631689975630001,5.7961947080047445
"CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1cccc(F)c1
",1.8656,0.923108902016,2.1286771208671698
"CC(C)[C@@H](C#N)N1CCN(C(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)CC1
",1.91248,0.784886692794,3.075717986932732
"CC[C@H](Oc1ccccc1F)C(=O)Nc1cncc(C)c1
",3.32522,0.901308058605,2.5352564697087647
"CS(=O)(=O)c1cccc(NC(=O)CNc2ccccc2C(N)=O)c1
",1.2396,0.7349773075980001,1.8926404962977104
"C[C@H](Nc1cc(Br)ccc1Br)[C@@H](C)O
",3.3928,0.876049662876,3.069624360418324
"CC(=O)N1CCc2cc(C(=O)NC[C@@H]3CCOC3)ccc21
",1.3619,0.923312642915,2.6374428451976826
"O=C(CSCc1c(Cl)cccc1Cl)Nc1cccc(F)c1
",5.0044,0.792167591174,1.90072549787676
"CCOCCCC(=O)Nc1cc(NC(C)=O)ccc1F
",2.5393,0.7538125753849999,1.8350682429438867
"Cn1cccc(C(=O)N2CCC(CNC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)c1=O
",1.5459,0.7490577526369999,2.8439475902628875
"Cc1cc(C)cc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)c1
",3.0640400000000003,0.517785176825,2.7358987202328926
"C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccccc1Cl
",4.8194,0.438235730755,2.398465028627202
"CCCn1c(=O)c2sccc2n2c(SCc3ccc(Br)cc3)nnc12
",4.5705,0.412224997979,2.4766954669458734
"C[C@H](CS(C)(=O)=O)[NH+](C)CC(=O)N(C)CC1CCCCC1
",-0.0271,0.738009368629,4.120311786307747
"Cc1c(C=O)cnc2c1NC(=O)c1cccnc1N2C1CC1
",2.46372,0.8605677336769999,2.929989362149536
"COc1cc(C[NH+]2C[C@@H](C)CCC[C@@H]2C)cc(OC)c1OCC(N)=O
",1.1613,0.782753727766,4.211448682363185
"CCC[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc2ccc(F)cn2n1
",2.3345,0.669844382624,2.7944649967933457
"C[C@]1(NC(=O)Nc2cccc(O)c2)CCS(=O)(=O)C1
",1.0909,0.767263191904,2.9037274582308594
"C[C@H]([NH2+]C1CCCCCC1)[C@H]1CCC[NH+](C)C1
",0.5858,0.686622277239,5.548708516457924
"O=C(Nc1nc[nH]n1)c1ccccc1OCc1cscn1
",2.0925,0.7555581837630001,2.7906905186951967
"C[C@H]1COC[C@@H](C)N1Cc1noc(Cc2ccccc2)n1
",2.2696,0.8649094597329999,3.207567123183985
"O[C@H](CNCc1cc(Br)ccc1F)c1cccs1
",3.4729,0.8606426071109999,2.6550117095809576
"O=c1[nH]cnc2ccc(Cl)cc12
",1.5765,0.6752234816279999,2.121782285389738
"C[C@@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccccn1
",0.473,0.811121096824,4.729953144319932
"COC(=O)C[C@H](NC(=O)N[C@H]1CCCC1(C)C)C(=O)[O-]
",-0.4541,0.6904876092300001,3.7663960232616223
"O=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(Cc2cccs2)CC1
",0.4279,0.733265073848,3.229567379461849
"Cc1nc(Br)ccc1NC(=O)/C=C/C1CC1
",3.05722,0.675161950775,2.6806477760476337
"COc1ccc([C@@H](CNC(=O)c2ccccc2)N2CC[NH+](C)CC2)cc1
",0.9966,0.825043401448,3.246173175767636
"Cn1cc(/C=C(/C#N)C(=O)Nc2nccs2)c(-c2cc3ccccc3o2)n1
",3.83548,0.41825261822,2.7162419381693823
"C[C@@H]1C[C@@H]1n1c(CCCl)nc2cc(Br)cnc21
",3.556,0.7916922131,3.5269107414032965
"O=S(=O)(NCc1ccccc1Cl)c1cccc2nsnc12
",2.8232,0.787632338321,2.208276697355245
"O=C(Nc1nc(C2CC2)cs1)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",0.8366,0.8166431110819999,4.061298246981299
"COc1cc(C[NH2+]CCn2ccnc2)cc2c1OCO2
",0.384,0.792063078583,3.400110319511386
"O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1
",4.4908,0.251993955729,2.415174699244273
"COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1
",3.495,0.549196201025,2.9392089992606234
"COc1cccc(C[NH+]2CCC([C@H](O)c3ccc(F)cc3)CC2)c1OC(F)F
",2.9642,0.7491651422669999,3.8215365162636186
"C[C@@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
",3.2643,0.8134094657559999,2.763791874579693
"CN(CC1CC[NH+](Cc2ccc(N3CCCC3)nc2)CC1)C(=O)OC(C)(C)C
",2.3436,0.8407893476430001,3.45505038789538
"Cc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c1C
",2.07944,0.574971463022,2.1977632287891002
"CC(C)C[C@@H](C)[NH2+][C@H](C)c1ccc(-n2cnnn2)cc1
",1.7213,0.879025072914,3.908619675552728
"Cc1ccccc1O[C@H](C)C(=O)Nc1sc(C)c(C)c1C(N)=O
",3.17826,0.8693834602689999,2.5226631912877338
"COc1ccc(CN(C)C(=O)c2cccnc2)c(OC)c1
",2.371,0.847073733152,1.8893833857515965
"C[C@@]1(CNC(=O)c2cc(F)c(N)c(F)c2)CCCO1
",1.8459,0.829213631191,3.1351792333787887
"Cc1cc(N2CCC(O)CC2)nc([C@H]2CCCN2C)[nH+]1
",0.93192,0.8866029127789999,3.903997003962618
"CCOC(=O)CNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
",0.9941,0.381565819273,2.1841507619848226
"C[C@H]1CN(C(=O)c2ccc(OCc3ccccc3C#N)cc2)C[C@@H](C)O1
",3.38668,0.831305354515,2.7905901041066863
"Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc5nonc45)C3)CC2)c1
",2.58914,0.560866286927,2.9523721887190604
"COc1cccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)c1OC
",2.5547,0.8304669660580001,2.6973515771204823
"CC[C@H](C)[C@](C)(O)CNc1ccc(-c2nc(C)cc(=O)[nH]2)c[nH+]1
",1.76842,0.7624273206350001,4.670349422365894
"Cc1cc(C)n(-c2ccc(NCC(C)(C)NC(=O)OC(C)(C)C)nn2)n1
",2.99434,0.842471169024,2.691868390562563
"O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)c1ccccc1
",3.9711,0.7014139691429999,1.7436934733681024
"Cc1occc1C(=O)NCC(=O)NC[C@H]1C[C@]12CCc1ccccc12
",2.33812,0.879929590356,3.736668352092456
"COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC
",3.5636,0.658136037202,2.1475325614353733
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccnc(OCc3ccccc3)c2)C1
",1.456,0.845376060131,3.621159511942329
"CC[C@H](NC(=O)N1C[C@H](c2ccccc2C)OC[C@@H]1C)c1ccncc1
",4.01272,0.87120633229,3.4271233651901114
"C[C@]1(NC(=O)Nc2ccc(OC(=O)N[C@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1
",1.0509,0.617720648846,3.6382366706051914
"Cc1[nH]c2c(C(=O)N3CC[C@H](O)C[C@@H]3C(=O)[O-])cccc2c1C
",0.5001399999999999,0.860207349078,3.529151620168092
"CN(Cc1ccc(Br)o1)C[C@@H](O)c1ccc(F)cc1F
",3.4857,0.880690204058,2.8608630621149924
"C=CCn1c(COc2ccc(Cl)cc2)nc2ccccc21
",4.4547,0.622400034074,1.9209485384649567
"Cc1ccc(CNC(=O)c2cncc(N(C)S(=O)(=O)c3ccccc3)c2)cc1
",3.14512,0.685902683783,2.0704157238252723
"CCn1cc(NC(=O)c2cc(Cl)ccc2[N-]S(C)(=O)=O)cn1
",2.7735,0.8987753585700001,3.125201818725219
"CCOc1ncccc1C(=O)Nc1ccc(C)cc1C
",3.34944,0.90928237601,1.7822240371496785
"Cc1ccc(C(=O)c2ccc(O)cc2O)cc1
",2.63722,0.7740849116320001,1.7065156816768905
"CCCOCC(=O)Nc1ccccc1-c1ccccc1
",3.7187,0.788688405235,1.6356415248344085
"O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCC[C@@H]1c1ccc2c(c1)OCO2
",2.4609,0.616083266204,3.513750408630313
"NC(=O)CONC(=O)c1cc(-c2ccc(F)cc2)on1
",0.6274,0.794628414119,2.370720190995833
"CCc1ccc([C@@H](CO)NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1
",2.0403,0.7990189108,2.971991559408142
"CSc1cccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1
",4.1733,0.8028554262190001,3.7398464730170327
"NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(F)cc1
",2.0514,0.7600440854870001,1.7601710242737667
"C[C@H](C(=O)Nc1ncccn1)[NH+]1CCC(C(=O)Nc2ccc(F)cc2)CC1
",0.8763,0.738164262771,3.613979282507629
"CC(C)c1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1
",4.27508,0.748840189282,2.07127827910314
"O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1[N+](=O)[O-]
",4.3904,0.399406746905,1.933343121601334
"COC[C@H]1CCC[NH+]1Cc1cn(C)nc1-c1ccncc1
",0.6758,0.894839573329,4.453884399350442
"O=C(c1ccc([C@H]2CCC[NH2+]C2)cc1)N1Cc2ccccc2C1
",2.2834,0.909556950388,3.3327170520379896
"CCS[C@@H]1CCCC[C@@H]1NC(=O)NNC(=O)Cc1ccc(F)cc1
",2.7629,0.7090796038830001,3.1418739983077413
"COc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC
",3.1051,0.924535028635,2.0351633571867573
"C[C@](Nc1ccccc1)(C(=O)N1CCn2c[nH+]cc2C1)c1ccccc1
",2.6719,0.7857010267389999,3.6377030057271487
"COc1ccc(CCNC(=O)NC[C@H](O)c2cccn2C)cc1
",1.609,0.732391062051,2.669767340934614
"CNC(=O)Nc1ccc(NC(=O)c2nc(SC)n3ccccc23)cc1
",3.0598,0.620490052403,2.2590937063824943
"COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c1OC
",2.5351,0.509441477468,2.197760153320351
"N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccc(Oc3ccccc3)cc2)c1=O
",5.091480000000002,0.416960734767,2.3714308886343147
"CC(C)CCNC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)CC2
",3.7348,0.795729024377,2.089704583216644
"O=C(c1cc(-c2ccccc2)on1)N1CC(c2nc(-c3ccncc3)no2)C1
",3.0262,0.5361697239909999,2.39196870788968
"CN(C)c1ccc(-c2nnc3sc(-c4cccnc4)nn23)cc1
",2.9808,0.574418377055,2.328442183995648
"CC(C)c1nccc(Sc2nc(-c3ccncc3)n[nH]2)n1
",2.9313,0.7392523127089999,2.8669223089567595
"Cc1ccc(NC(=O)c2ccc(CO)cc2)cc1S(=O)(=O)N(C)C
",1.98992,0.869566561298,1.860814579137948
"Nc1ccc2oc(CSc3ncccc3Cl)nc2c1
",3.7507,0.570804149114,2.4007353770909514
"CCCNC(=O)CN1CCC[NH+](CC(=O)N2CCCC2)CC1
",-1.2744,0.6786258247849999,3.742890164369852
"CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)NC(=O)N1C
",3.4960000000000004,0.874336823356,2.7241652664133955
"CN(Cc1cccc(Cl)c1)C(=O)NCCNC(=O)c1cccnc1
",2.3064,0.7893476664929999,2.021238686342958
"CCC[C@H]1C[NH2+]CC[C@H]1c1c[nH+]cn1C
",0.3062,0.760724255118,6.017125696895183
"CC1(C)C(=O)NC(=O)CN1[C@H]1CC[C@H]([NH3+])C1
",-1.1136,0.585755656452,4.455497404065718
"Cn1ccs/c1=N\C(=O)CCCc1nc2ccccc2c(=O)[nH]1
",1.7733,0.798255545906,2.655265647099707
"CC(C)[C@H]([NH2+]Cc1cccc(CO)c1)c1ccccc1Cl
",3.293,0.8294800416179999,3.4083456483267565
"CC(=O)c1sc(-c2ccc(Br)c(C)c2)nc1C
",4.39204,0.7372217842059999,2.1370257791649703
"O=C1CN(c2ccc(NC(=O)c3csc(Br)c3)cc2)CCN1
",2.6991,0.857197207862,2.2839321483955484
"CC(C)OC[C@H](O)CC1(C(=O)[O-])CCCCC1
",0.8628,0.7626688411020001,3.6032425624589113
"CN(Cc1cccc(O)c1)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1
",1.9923,0.915530189961,2.7352937934614143
"CC(C)[NH+]1[C@H](c2ccccc2)[C@H]1c1ccccc1
",2.7759,0.77973065852,3.638243968029791
"C[C@H]1CN(c2cccc(F)c2C#N)C[C@@H](C)S1
",3.02758,0.757896722841,3.350610905069418
"CCOCc1ccccc1NC(=O)NCc1cccc([N+](=O)[O-])c1
",3.4530000000000003,0.587948270881,1.9872891388316452
"CC[C@@H]([NH3+])Cc1ccccc1OC[C@@H]1CN(CC)CCO1
",1.3491,0.8344098054719999,3.5420576654286258
"CCc1ccsc1CNC(=O)Cn1cnc2c(C)cccc2c1=O
",2.64522,0.77312026142,2.4521452474289323
"O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(=O)[nH]n1
",3.2227,0.574374542612,2.180608841690381
"CC[C@@H](NC(=O)N1CC[C@H](CO)C1)c1ccc(C)c(F)c1
",2.60902,0.8940160809799998,2.9135433418211987
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1
",2.5567,0.775757445281,4.358669688980447
"CC(=O)N1CCCN(C(=O)c2nc(C3CC3)nc3c2OCCO3)CC1
",0.8196,0.8008039244040001,2.7428198168917035
"COc1ccc(CNC(=O)[C@@H]2C=C(c3ccc(Cl)cc3)N=N2)cc1
",3.8403,0.869427951172,2.926844236113391
"O=C(/C=C/c1ccc2ccccc2n1)N1CCCC[C@H]1c1nc2ccccc2s1
",5.6115,0.410405974761,2.8143669190953258
"CC(C)(C)OC(=O)N1CCN(N[C@@H](C(=O)[O-])c2ccccc2Cl)CC1
",1.1883,0.8694425092829999,3.220777610263422
"Cc1cnn(CC(=O)N2CCC[C@@]2(C)C(=O)N2CCOCC2)c1
",0.43142,0.827121287999,3.2118932580943764
"CCCCC[C@H](O)Cc1nnc([S-])n1-c1ccccc1
",2.6568,0.626648111922,3.2427387043674765
"C[C@@H](CCCO)n1c([C@@H](C)O)nc2cc(N)ccc21
",2.0053,0.723999890625,3.2576470121896115
"COc1cccc(-c2cc(C(=O)Nc3cc(F)ccc3F)n[nH]2)c1
",3.6158,0.748540173653,2.0792601795556287
"BrCC/C=C/[C@H]1CCOC2(CCC2)C1
",3.6769,0.539581912835,4.236732881377009
"Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCc3ccccc3)c12
",4.19042,0.373646297506,3.0095257645982616
"CCOC(=O)CNC(=O)N1CCN2C(=O)NC[C@@H]2C1
",-1.0315,0.67425317163,2.9690428707573737
"O=c1cc[nH]c2ccc(OC(F)(F)F)cc12
",2.4267,0.815372973564,2.252496377446233
"CCNc1ncnc(Cl)c1[N+](=O)[O-]
",1.47,0.460606626951,2.4587166730857497
"CCOc1ccc(N(CCC#N)C(=O)c2ccc3ccccc3n2)cc1
",4.193980000000002,0.6451245365680001,2.1591864125405853
"CCOc1cccc(C(=O)NNC(=O)c2ccccc2C)c1
",2.4685200000000003,0.851517864183,1.672126582993208
"COc1ccc(C(=O)[C@@H]2CCC[NH+](Cc3c(O)ccc4ccccc34)C2)c(OC)c1
",3.2404,0.6074821309740001,3.8074635696845567
"Cc1ccc(N2CC[C@H](C(=O)NNc3cccc(Cl)c3)C2=O)cc1
",3.14462,0.652921583268,2.6627053319229517
"Cc1cccc(NC(=O)[C@H](C)c2c(C)noc2C)c1Cl
",3.99546,0.8974512300319999,2.7752163022082317
"CC(C)c1noc2ncc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)cc12
",3.2976,0.6754238110330001,2.5116878108270413
"COc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)c(Br)n1
",3.505,0.8182370001420001,3.3120996305976838
"Cc1ccc(-c2n[nH]cc2CN2CCCC[C@@H]2C2OCCO2)cc1
",3.11252,0.925241091087,3.2556164816266038
"O[C@@H]1CCC[NH+](CCOc2ccccc2F)C1
",0.2441,0.8096992985379999,4.271208727307969
"O=C(NC1CCN(c2ncc(Cl)cc2F)CC1)c1ccccc1F
",3.412,0.902707560112,2.1284466048949953
"C[C@@H](C(=O)Nc1ccc(F)cc1F)[S@@](=O)Cc1nnnn1C1CC1
",1.5621,0.857083585044,3.4461013944410186
"C[C@@H](O)CN(C)C(=O)NC[C@@H](C)Oc1ccccc1Br
",2.2386,0.83333090332,3.062875994234048
"COCCNS(=O)(=O)c1c[nH]c(C(=O)[O-])c1
",-1.6971,0.617651381135,2.915849727584469
"CCn1c(C)cc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c1C
",3.97574,0.867898279492,3.0889118480763016
"CC(C)CCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1
",0.9561,0.5438026691560001,3.40867426814453
"C[C@@H]1CCCC[NH+]1C1CN(C(=O)c2cc(-c3ccccc3O)[nH]n2)C1
",1.064,0.792209828979,4.241188358096174
"CC(C)(C)NC(=O)C[NH+]1CCC(CNC(=O)NC2CCCC2)CC1
",0.4378,0.59904278435,3.5043710359073543
"C[C@H]1CCC[C@H](NC(=O)COC(=O)c2cccc3ccccc23)[C@@H]1C
",3.9375,0.8295808807870001,2.883117616368557
"COCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1
",-0.4869,0.639841412555,3.5573740928408397
"Cc1cc(C(=O)N2CC[C@@]3(CCCN(Cc4ccc(F)cc4)C3=O)C2)no1
",2.7770200000000003,0.8272716954520001,3.3229117240563597
"CC(C)C[NH+]1CCN(C(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)CC1
",0.753,0.766773686648,3.6241190988445577
"COc1ccccc1-n1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O
",3.4958,0.457932933328,2.1766776387338482
"COc1ccc(/C=C\C(=O)N[C@@H](C)C(=O)NNc2ccc(C)c(Cl)c2)cc1
",3.31822,0.493723301365,2.6174438019881503
"Cn1cc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)cn1
",0.6179,0.872704305127,2.900596265265288
"CCc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2C)cc1
",3.44952,0.766485968254,1.858666248806072
"CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1Br
",3.0462,0.429271236072,5.239860842152424
"CC[C@H]1NN=C(NC(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)S1
",4.2358,0.547264352005,3.1164350254076165
"CC(C)[C@@H]1CN(C(=O)c2ccnn2C)CCC[NH+]1CC1CC1
",0.5855,0.901176608285,4.470128827151687
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc3c(c2)OCCO3)c1C
",2.87264,0.626111366235,2.836301791152252
"O=[N+]([O-])c1ccc2oc(CN3CC[NH+]([C@H]4C[C@H]5CC[C@@H]4C5)CC3)nc2c1
",1.6251,0.670416378527,5.211106963748224
"C[C@@H]1CN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C[C@@H](C)O1
",-1.1977,0.6888406968699999,3.5670862506443037
"Cc1cnc(N2CCNC(=O)[C@H]2C(C)C)c([N+](=O)[O-])c1
",1.25902,0.671662082455,3.262006045797976
"CCC[C@H]([NH2+]Cc1ccnn1C)C1CCCCC1
",2.2325,0.827328994098,3.9290945324142332
"CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCCC[C@@H]2C)cc1
",1.4763,0.757699026575,4.188259027561454
"O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
",2.7147,0.588338529447,1.8943794364353719
"CCCn1nnnc1CN1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1
",1.04622,0.789274922928,3.3321589284843345
"CCC[NH2+][C@@H](c1ccsc1)c1cc(C)c(Br)s1
",3.94332,0.825495340342,4.465864845067609
"CCC[C@H](C)N1C[C@@H](C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1=O
",0.8348,0.723693766608,3.2867593386039733
"Cc1nc(NC(=O)[C@@H]2CC2(Cl)Cl)ccc1Br
",3.28482,0.8341269029100001,3.0974735242896694
"CCOc1cc(C)ccc1NC(=O)c1nccn2ccnc12
",2.68872,0.799997677662,2.314628851692252
"CC(C)CC[C@@H](C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
",3.7521,0.584350021537,2.5489897586010173
"Cc1cc2ncc(C(=O)N3CCC(C)CC3)c(C)n2n1
",2.21824,0.801656824799,2.3153776085782507
"CCc1cccc(N2C(=O)[C@H](Cc3ccccc3)N=C2N2CCN(c3ncccn3)CC2)c1
",3.1751,0.601073215596,3.02278329157521
"CCn1c(SCCOc2cccc3ccccc23)nnc1N1CCOCC1
",3.4589,0.449479929568,2.282650961838021
"COc1ccc([C@@H]2NC[C@H](c3cccc(OC)c3OC)c3c2[nH]c2ccccc32)cc1OC
",5.0268,0.418864394615,3.201984159220487
"Cc1ccc(/C=C/S(=O)(=O)[N-]c2cccnc2-n2cncn2)cc1
",2.97662,0.70475467089,3.2647351451271414
"CCOc1c(CN2C[C@H](CO)OC[C@@H]2C)c(C)nn1CC(C)C
",1.82782,0.8342582304070001,3.6387735981900704
"CC(C)[NH+]1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1
",2.7392,0.921928862031,3.621518906583585
"CC(C)Cn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3
",3.9533,0.525244865149,2.9205602747835786
"CN(Cc1ccc(Br)s1)Cn1nc(-c2ccccc2F)n(C)c1=S
",4.6706900000000005,0.52931871934,2.6070348705801454
"CCCOc1ccc(NC(=O)c2cnn(C(C)(C)C)c2)cc1Cl
",4.3326,0.847310759512,2.2349947180287786
"CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)N2CCOCC2)cc1
",2.1659,0.781095510885,2.7746061570566165
"CCCn1nccc1C(=O)N1CCC[C@@H]([NH+](C)CCc2ccccc2)C1
",1.6551,0.8275727758879999,3.875991226767808
"O=C(C[NH+]1CCCC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",0.0135,0.81315100588,4.183496757776444
"COc1ccc(OC)c(NC(=O)c2cnn3c4c(cnc23)C(=O)CC(C)(C)C4)c1
",3.1539,0.720329490388,2.5287127847690893
"Cc1cc(C)c(NC(=O)[C@H](C)Sc2nncn2-c2ccc(C)c(Cl)c2)c(C)c1
",5.2736800000000015,0.556657277596,2.771210715482121
"COc1cccc(CN(CCC#N)C[C@H]2CCOC2)c1
",2.44738,0.7656067251530001,2.7300615718810874
"O=c1c(-c2cccc(-n3cccn3)c2)cc2c(n1CC1CC1)CC[NH+](Cc1ccc(O)cc1)C2
",2.9578,0.467437133683,3.8927093381675513
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1
",2.67242,0.764874041505,2.0389691126663507
"O=Cc1ccc(-c2ccc(C(=O)[O-])cn2)cc1
",0.9246,0.740494231904,2.4281079279944016
"C[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.8503,0.921597514714,3.9214999388728566
"CCC[NH+]1CCN(c2ccccc2C[NH+]2CCC[C@H](Cn3ccnn3)C2)CC1
",-0.1119,0.721764335571,5.1822321549973935
"O=C(CNC(=O)NCc1cc2ccccc2o1)NCc1ccco1
",2.1414,0.648375928306,2.1865310457482607
"CCc1ncc(CN(C)C(=O)NCC(C)(C)c2ccc3c(c2)OCO3)s1
",3.5534,0.818524847633,2.7217593103277284
"Cc1c(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2oc1=O
",2.38316,0.614938462627,2.257119838755889
"COc1ccc(Nc2c(C#N)cnc3cc(OC)ccc23)cc1
",3.867280000000001,0.7668633405419999,2.009202010736072
"C[C@H]1CN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C[C@@H](C)O1
",1.638,0.834718262928,2.920430608383201
"CC(C)(C)c1ccc([C@H](O)CNC(=O)C[C@H](O)c2ccccc2)cc1
",3.2574,0.742909889622,2.7646003982299554
"Cc1ccc(NC(=O)C[C@@H]2C[NH2+]CCO2)c(C(=O)[O-])c1
",-1.35068,0.752136830913,4.060711998178928
"Cc1cc(C)c2cc(C(=O)N[C@H]3CCN(C(=O)c4ccccn4)C3)[nH]c2c1
",2.82424,0.7469247593080001,2.7652046571330064
"CCCS(=O)(=O)N1CC[C@H]([NH3+])[C@H](C)C1
",-0.3215,0.734721186436,4.096421449815414
"CCN(CC)C(=O)[C@H]1CCC[NH+]1CCC#N
",-0.18422,0.7267100448720001,4.907796436428704
"O=C1CN(C(=O)COC(=O)CN2CCSC2=O)c2ccccc2N1
",0.6837,0.817649373768,2.5471502248044993
"Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)cc12
",2.29064,0.6967608140070001,4.170746705140404
"N#C/C(C(=O)CCl)=C(/c1ccc(F)cc1)N1CCCCC1
",3.3541800000000004,0.477485144031,2.6901346243435125
"COc1cccc(-n2c(C)nc3ccc(OCC#N)cc3c2=O)c1
",2.6051,0.735873217989,2.1721617632660357
"Cc1ccc(C(=O)OCc2nc3ccccc3[nH]2)s1
",3.28982,0.7315383236399999,2.1425448875804616
"Cc1ccccc1[C@H]([NH2+]C1CCN(C(=O)c2ccccc2F)CC1)C1CC1
",3.4534199999999995,0.845028631636,3.377914946843294
"Cc1nn(C)cc1[C@H](C)NC(=O)N1CCC(OCC(C)C)CC1
",2.63612,0.90336216644,2.9530714153217636
"C[C@@H]1C[C@H]([NH3+])CN(c2ccc(F)cc2[N+](=O)[O-])C1
",1.1906,0.643883099218,3.689240146027617
"C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(Cl)c(Cl)c1
",3.9949,0.7610969169600001,2.96875007345952
"Cc1cccc(C(=O)NC[C@H](C)Oc2ccccc2C)n1
",2.89574,0.910663133771,2.4272705505431844
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=O)c1ccc(Cn2ccccc2=O)o1
",3.6802,0.864479907035,3.4259591297217664
"CCN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)[C@@H]1CCCC[C@@H]1C
",2.5139,0.911504408462,3.111440914744483
"O=C(Nc1ccccn1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
",2.7266,0.942311598677,2.398228625908313
"Cc1occc1C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1
",2.09672,0.8058564284020001,2.348037749246309
"COc1ccc(OC(=O)c2cccc(C)c2)cc1
",3.22282,0.602556844105,1.4529991363991552
"C[C@H]1C[C@@H]1C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
",3.8171,0.8834822188420001,2.9201190022355843
"C[C@@H](SC(C)(C)C)C(=O)Nc1ncc(Cl)cc1Cl
",4.2471,0.8709155738400001,2.985830117205873
"CS(=O)(=O)[C@@H]1CCC[C@H](C(=O)c2cc3ccccc3o2)C1
",3.2189,0.804172097244,3.1869546667324062
"Nc1c(NCc2ccccc2)ncnc1Nc1ccccc1F
",3.5536,0.655651751948,1.9562658349715372
"C[NH+]1CCCC[C@@H]1CN1CC[NH+](CCCCC#N)CC1
",-1.0520200000000002,0.640565184407,5.766890583093464
"CC1CCN(C(=O)CNc2ccc(C(=O)N3CCCC3)cc2)CC1
",2.593,0.921219082542,1.939208723722459
"N#C[C@H](NC(=O)N1CCCC1)C1CCCCC1
",2.26428,0.799517652582,2.8350271095888018
"COc1ccc(CC[C@]2(C)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1
",3.7935,0.586438744981,2.7678484811173
"COC(=O)c1cccc(CC(=O)N2CCCc3c2cccc3[N+](=O)[O-])c1
",2.9033,0.474349688343,2.264876064806126
"CCc1ccccc1NC(=O)[C@H](C)[NH+]1CCC(C(=O)c2ccccc2)CC1
",2.7538,0.7694525591979999,3.4585642974926447
"C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccncc1
",3.7531,0.378422824824,3.044755853034369
"O=C(C[NH+]1CCCCCC1)N1CCC2=C(C1)[C@@H](c1ccc(Cl)cc1)[NH+]=N2
",0.8728,0.8227034049349999,4.789854220302049
"CCOc1ccc([C@H](O)c2ccco2)c(Br)c1
",3.5225,0.916874299731,2.7053350373752987
"CCc1cc(=O)n(CC(=O)Nc2ccccc2CC)c(N)n1
",1.589,0.884893248654,2.1708161692926837
"O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1(c2ccccc2)CCC1
",3.9216,0.8023009621189999,2.0944242754318942
"COc1ccccc1CCNC(=O)CNc1cc(F)ccc1Cl
",3.2585,0.8023305982950001,1.8649277019679185
"C[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1nc(C(C)(C)C)no1
",2.4388,0.7828133930910001,2.994635186216879
"Cc1ccccc1CNC(=O)CNC(=O)c1ccsc1
",2.10272,0.88852525245,1.9114526374967011
"NC(=O)CCCOC(=O)c1ccc(F)c(Br)c1
",2.0105,0.6713942945479999,1.9618749430445703
"CCCCCCO[C@H]1Cc2ccc(OC)cc2[C@@H]1[NH3+]
",2.4998,0.7682283915160001,3.469770680828665
"C=CCNC(=O)[C@@H](C)Nc1ccc(NS(C)(=O)=O)c(C)c1
",1.46912,0.672098131942,2.6875214166262538
"CCn1c(SCC(=O)Nc2nncs2)nc2ccccc21
",2.6385,0.7294691134469999,2.22635156494667
"CC(C)[C@@H]1CN(Cc2cc(F)cc(Br)c2)[C@H](C2CC2)C[NH2+]1
",2.7704,0.874543021715,4.201923182670003
"CCC1(C)CC[NH+](CC[C@@H](O)c2ccc(C)c(F)c2)CC1
",2.65262,0.854113863583,4.1648872749059045
"CC1(C)C(C(=O)N2CCOC[C@H]2C(=O)[O-])C1(C)C
",-0.3541,0.69933839099,3.576029533700571
"CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1
",3.3071,0.837472314155,1.8526817550389705
"Cc1cccc(C(C)C)c1NC(=O)CSc1nc2nc(C)c(C)c(C)n2n1
",4.21218,0.641686781578,2.4766575626696223
"COC1CC[NH+](CCNC(=O)Nc2ccc(OC(F)F)cc2)CC1
",1.1032,0.703288429189,3.4013499985601534
"O=C(Cc1ccn(C2CCCC2)n1)c1ccc(Cl)cn1
",3.472,0.792179142746,2.4647205699272465
"CC(=O)NNC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
",2.0986,0.474582060672,2.2858481886054034
"CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1
",3.44412,0.758990998514,2.053635340130961
"COCc1cc(CC2(NC3CC[NH+](C)CC3)COC2)no1
",-0.6008,0.7646007872339999,4.1877413127398615
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
",3.7935,0.608162488359,2.8816268395079434
"COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1cc(C)ccc1C)CC2
",3.62864,0.797653100124,2.6701527120623267
"C[C@H](NC(=O)CCCn1cncn1)c1ccc(Cl)s1
",2.6506,0.888472966737,2.8500520144438752
"O=C(Nn1cccc1)c1ccc(F)c(C(F)(F)F)c1
",3.0299,0.828393829786,2.503004860684282
"Cc1noc([C@](C)(N)C(F)(F)F)n1
",1.11422,0.7380517696340001,3.642595967781332
"CCc1nn(C)c(CC)c1CN1CCO[C@H](c2nc(C(C)(C)C)cs2)C1
",3.8724,0.768794455723,3.4774037142291725
"COCc1cccc(CNC(=O)C[NH+]2CCOc3ccccc3C2)c1
",0.9267,0.83401497701,3.5589226948726083
"O=[N+]([O-])c1ccc(N/N=C2\C[C@H]3CC=C[C@@H]23)c([N+](=O)[O-])c1
",2.8669,0.515951263334,3.566287652390815
"COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)Cc3ccccc3Cl)nc12
",5.1378,0.372340818121,2.3642872818219285
"CCN1C(=O)C(C#N)=C(C)/C(=C\Nc2ccc([N+](=O)[O-])cc2)C1=O
",2.11938,0.393391762282,2.5010671235166453
"CS[C@@H]1CCC[C@@H](NC(=O)CC2(O)CCCCC2)C1
",2.8621,0.828562479428,3.4852193987773834
"CC[C@H](Cc1ccc(C)cc1)NC(=O)Cn1ccccc1=O
",2.29422,0.8909057781499999,2.461046031083784
"CC(C)N(C)c1cccc(NC(=O)N[C@H](C)C(=O)N2CCc3ccccc32)c1
",3.6305,0.810911132017,2.771556177712199
"C[NH2+][C@@H](c1cccc(Cl)c1F)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.3168,0.91963830478,4.322213325023924
"C[C@H](O)c1ccnc(S[C@@H]2CCC[C@@H](C)C2)c1
",3.8057,0.859513891965,3.588925608294657
"CC(C)C(=O)Nc1ccc(N[C@H](C)C[C@@H]2CCC[NH2+]2)cc1
",2.1974,0.75424924623,3.8808769613869045
"CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1coc2cc(C)ccc12
",2.64932,0.651033995045,2.352651467910896
"O=C(Cn1c(C(=O)c2ccc(Cl)cc2)nc2ccccc21)Nc1cccc(F)c1
",4.6985,0.466031940698,2.062007090195923
"Cc1ccc(O[C@@H](C)CNc2ncnc3nc(N)ccc23)cc1
",2.79482,0.7488142439959999,2.8007442424945914
"C[C@H]1CC[C@@H](C)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
",2.9782,0.7834072570880001,3.2006134398073414
"C[C@@H](CNC(=O)Cc1noc2ccccc12)c1ccsc1
",3.3517,0.771201570869,2.8334016724360165
"Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)cc1
",0.27442,0.508867121799,3.314312957005841
"CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2cnccn2)CC1
",2.6233,0.781699799358,2.895357015298167
"C[C@H](N[C@H](C)CCN1CCOCC1)c1nc2c(s1)CCCC2
",2.7833,0.868172517085,3.3109955752601348
"COC(=O)CCn1nc(C)c(CN2CCO[C@@H](c3nccs3)C2)c1C
",2.09304,0.734321241452,3.180448564950823
"CC[C@H](NC(=O)N(C)[C@@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1
",4.0415,0.615635389876,3.1390944014340265
"CC[C@H](Nc1nc2ccc(Cl)cn2n1)C(C)C
",3.2292,0.894329518104,3.103433809879391
"CCC(CC)([NH2+]CC(=O)Nc1ccc(C)cc1)C(=O)[O-]
",-0.19438,0.7480754226999999,3.4159568210324647
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1nc2ccccc2o1
",1.21564,0.717997955561,4.149971788210997
"C[C@H](c1ccco1)N(C)C(=O)[C@H]1CC(=O)N(C)C1
",1.2773,0.8209883915039999,3.241794620124949
"O=C(Nc1cnc(-c2ccccc2)s1)N1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1
",2.8736,0.849681452406,4.441081470765347
"Cc1c(F)cc(N)cc1S(=O)(=O)N(CC1CC1)C(C)C
",2.52542,0.8485983903740001,2.5307859137346327
"CCC(=O)N1CCC([NH2+]C[C@@H](C(C)C)[NH+]2CCC(C)CC2)CC1
",0.2902,0.7411034868449999,4.925670728508577
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1
",2.0939,0.917451319942,3.1212900817065528
"O=C(Cn1c(-c2ccncc2)nc2ccccc21)NCCc1ccccc1
",3.4572,0.563211603581,1.9543205772226384
"CCc1ccc2oc([C@H]3[C@@H]([NH3+])[C@H]4CC[C@@H]3C4)nc2c1
",2.5142,0.8971662335130001,4.8287394980211955
"CC[C@H](C)S[P@@](C)(=S)N(C=O)CC(C)C
",3.5718,0.50666923945,4.432475503881344
"CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3)O2)c(OC(C)=O)c1
",2.9154,0.573652451124,3.0661591462867386
"C[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)CC[C@]1(C)O
",2.4773,0.931240597303,3.0614892443759936
"Cc1ccccc1[C@H]1N=C(O)c2c(sc3c2CC[NH+](C(C)C)C3)N1
",2.83482,0.780474285343,4.740023545819052
"C=CC[NH+]1[C@H](c2cc3cc(Cl)ccc3o2)NN[C@@H]1SCc1nc2ccccc2c(=O)[nH]1
",2.717,0.333454973199,4.710189845441116
"CC(C)CC1(C(=O)Nc2ccc(O)c(Cl)c2)CCCC1
",4.5906,0.7629232222,2.3482092219648654
"COc1ccc(Cl)cc1C(=O)NC[C@@](C)(O)c1ccc(F)cc1
",3.1252,0.869364208801,2.452192294442643
"COc1ccc(OC)c([C@@H]2SCCN2C(=O)Nc2ccccc2OC)c1
",3.9919,0.827310331894,2.588644826495285
"CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC[C@H]1CCCO1
",1.8753,0.8454641261229999,2.6854526160472107
"COCC(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1
",2.72744,0.938158032403,1.9427535576291997
"CC(C)C[C@@H](C[NH3+])CN1CCOCC1
",0.2228,0.7081919360160001,3.4725789228836845
"CN1N=C(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)CCC1=O
",2.6013,0.8994404607709999,3.1158440459721204
"O=C(NOCc1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1
",2.2016,0.677583783284,2.0405625698763075
"CCC[NH2+][C@@]1(C(N)=O)CCC[C@H]1CC[NH+]1CCC(C)(C)C1
",-0.3111,0.613799588246,5.942118462536138
"O=C(Nc1cc2c(cc1Cl)OCO2)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21
",3.2419,0.8159489613600001,2.8195757783195106
"CCC(=O)Nc1cc(C(=O)N(C)Cc2ccc(F)cc2)nn1-c1ccccc1
",3.6321,0.6916233059029999,2.125910757905116
"CCCCCC[C@H]1OCC[C@H]1C(=O)[O-]
",1.1118,0.609892838259,3.696778654357233
"CC1(C)C[C@H](NC(=O)c2ccccc2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12
",4.244,0.549576476418,3.929458309965197
"CN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",1.6934,0.548456482152,2.5276794093443726
"C[C@@H]1CC([NH+](CCO)Cc2ccsc2)C[C@@H](C)O1
",1.0813,0.8506295193960001,4.947998038418868
"O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1
",3.8003,0.273083608347,4.0877693979592165
"O=C(NCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl
",4.6266,0.497485204603,4.044330237120053
"CCCn1ncnc1[C@@H](C)NC(=O)C1(Nc2ccc(C)cc2)CCCC1
",3.59862,0.7759524215449999,3.0898344314848902
"Cc1ccc(CC(=O)NCCCOc2ccccc2)cn1
",2.51782,0.7937125788889999,1.7784716153880336
"Cn1ncc2c1CCC[C@@H]2NC(=O)NNC(=O)[C@@H]1CCCO1
",0.3069,0.7007627334659999,3.397157182402992
"C[C@H](C[NH3+])CNC(=O)N1CCCCCC1
",0.45,0.7185561252220001,3.2152317941188797
"O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]Cc1ccnc(O[C@@H]2CCOC2)c1
",1.0786,0.86332625862,4.296288565996384
"CCC[C@@H](C)N(C)c1cc2c(cc1Cl)[C@H](N)C(=O)N2
",2.9167,0.8843974417129999,3.652142626530024
"CC(C)(O)c1cn(C2CCN(C(=O)C3Cc4ccccc4C3)CC2)nn1
",2.084,0.919958890817,2.644015975950147
"N#Cc1ccc(C[NH+]2CCCC[C@H]2C(=O)[O-])c(F)c1
",-0.61532,0.822694395083,4.719229026256821
"CCO[C@H]1CC(C)(C)Oc2ccc3oc(C(=O)N4CCc5ccccc5C4)c(C)c3c21
",5.57842,0.542005533666,3.3194039773189585
"COc1nn(C)cc1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2
",1.51878,0.903914217482,2.679208426812094
"Cc1cccc(NCC(=O)Nc2cccc(OC[C@H]3CCCO3)c2)c1C
",3.91184,0.7650819639149999,2.477761483459941
"Cc1ccc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1
",1.15964,0.838451893439,2.6059893766315363
"Cc1nc(CSc2ccccc2C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)cs1
",6.49184,0.329779701514,2.3015160112947037
"CCCOc1c(Cl)cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1OC
",4.9910000000000005,0.591798166039,2.7155937570374316
"COc1ccnc(N2CCN(C(=O)CCCc3cc(C)sc3C)CC2)n1
",2.83504,0.772714572163,2.4652041256382984
"Cc1cc2oc(=O)cc(COc3ccc4c(C)cc(=O)oc4c3)c2cc1C
",4.40366,0.483652322972,2.298301670340047
"CCc1cnc(C[NH+](C)[C@H]2CCN(Cc3ccc(C#N)cc3)C2)o1
",1.39788,0.881268421216,4.115177283769083
"CC(C)(O)CSCCNC(=O)Cc1ccc(F)c(F)c1
",2.1276,0.7615911909899999,2.3563106671863085
"Cc1n[nH]c(SCCC(=O)N2CC[C@H](c3ccccc3)[C@H](C)C2)n1
",3.24752,0.8323496656,3.4135425011603875
"C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)[NH+]1CCC(O)CC1
",2.0388,0.825611034735,4.176335435812963
"COc1cc(C)ccc1NC(=O)c1cc[nH]n1
",1.97902,0.852833337714,2.3318858126097872
"CSCc1cc(F)ccc1CN[C@H](C(=O)NC(N)=O)c1ccccc1
",2.7145,0.704596398759,2.780009911491605
"CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@@H]1CCC[NH+](Cc2cc(Cl)c3c(c2)OCO3)C1
",3.1622,0.732665969902,4.49299043984671
"Cc1ccccc1-c1nn(-c2ccccc2)cc1C[NH+]1CC[C@H](CO)C1
",2.2448200000000003,0.744358945751,3.89004980976376
"C=C(C)CN(CC)C(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1N
",2.5641,0.472981462898,2.8631295812030846
"C[NH+](C)CCNC(=O)C[C@@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21
",0.5332,0.564739825843,3.8139618010709775
"O=C(NC1CC1)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1
",4.8751,0.531033265767,3.134224396192895
"Cc1nonc1NC(=O)c1ccn(-c2ccccc2F)n1
",1.95512,0.799824357532,2.4123713127398627
"Cc1ccc(C[NH2+]C[C@H]2Cc3[nH+]c[nH]c3CN2)o1
",-0.49188,0.709753308379,5.438017480946107
"Cc1ccc2ncc(C(=O)N3CSC[C@@H]3C(=O)NCCC(C)C)n2c1
",2.32012,0.889828618705,3.1474650763267715
"O=C1COCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
",1.607,0.623151471539,2.2526400413765297
"COc1cccc([C@H]2CC(=O)NC3=NC(c4ccccc4)=NC(=O)[C@@H]32)c1
",2.3004,0.92657489567,3.4485032267678086
"CCOC(=O)N[C@@H]1CCCN(Cn2nc(C3CC3)sc2=S)C1
",2.71949,0.8299182123729999,3.2267629045329143
"O=C(CCS[C@H]1CCc2ccccc2NC1=O)NC1CC1
",2.3418,0.878616374402,2.8543266913515275
"CCC[C@H](C)NC(=O)[C@H]1CCCN(Cn2ncsc2=S)C1
",2.64839,0.8128900860959999,3.4391283303569167
"CC(C)NC(=O)CN1CCN(CC(=O)NCc2ccc(Cl)s2)CC1
",1.1599,0.7629952776540001,2.132020863691512
"C[C@@H](Cc1ccsc1)N(C)C(=O)Nc1cnn(C[C@H]2CCCO2)c1
",3.2185,0.8584610869120001,3.394228119889484
"CSc1ccc(/C=C(/C#N)C(=O)N2CCCC2)cc1
",2.93788,0.478197143141,2.254520738396314
"CCN(C)c1cc(Br)ccc1C[NH2+]C1CC1
",2.131,0.8810329555940001,3.61368029353015
"Clc1ccc(Cl)c(-c2ccc(C[NH2+]CCN3CCOCC3)o2)c1
",2.649,0.806693595801,3.0885009670036854
"CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC(C)C
",2.693,0.477640898867,2.4033952825709233
"S=c1n(C[NH+]2CC=C(c3ccccc3)CC2)nc(-c2cccnc2)n1Cc1ccccc1
",3.85409,0.448423651178,3.6549099955015314
"CC(C)NC(=O)CC[NH2+][C@H]1CCCC[C@H]1C
",1.0432,0.734090812273,4.165960422442692
"Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)N(C)CCS2
",3.99112,0.858192008967,2.344520061435372
"CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)C1
",2.2938,0.527211981716,3.0695103370532646
"CCC[NH2+][C@H](c1c(F)cccc1F)[C@@H]1CN(C)CCO1
",1.3099,0.893574424427,4.259654290937344
"CCOC[C@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2F)C1
",2.8142,0.8291640304600001,3.1629713007324245
"O=C(NCc1nnc2n1CCC2)c1cc(-c2ccccc2)[nH]n1
",1.5444,0.772133299971,2.37687144718198
"COc1ccccc1[C@@H]([NH2+]Cc1ccc2ccccc2c1)c1noc(C)n1
",3.3928199999999995,0.561081377002,3.4088512333416063
"O=C(C[C@H]1C=CCC1)Nn1cnc2ccccc21
",2.4627,0.838486349241,3.022485405474409
"CC(C)(C)c1c(C(=O)N/N=C/c2ccccc2C(F)(F)F)nnn1-c1nonc1N
",2.3127,0.4868234476160001,2.9279991734511377
"CCSC[C@H](C)N(C)C(=O)CCc1c[nH]c2ccccc12
",3.7005,0.82290467475,2.930423353672259
"C[C@@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N1CCCc2ccccc21
",3.1375,0.6136441179209999,3.01102283233006
"Cc1ccc(N2C(=O)c3cc(-c4ccco4)nn3C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)c(C)c1
",5.14884,0.40472717279,3.1296381127296646
"CCN(C(=O)NCc1ccccc1OC)[C@@H](C)c1ccc(C#N)cc1
",3.85958,0.842516184279,2.5709349664366616
"O=C(CNC(=O)[C@@H](Oc1ccccc1)c1ccccc1)NC1CC1
",2.2015,0.8227134407260001,2.3103954066819536
"CC[C@@H]1CCCC[NH+]1[C@@H]1CCC[C@@H]1C#N
",1.52608,0.737391929867,5.4630475791904605
"CCOCCCNC(=O)Nc1ccc2c(c1)CCO2
",2.1696,0.776627049075,2.0341748176503915
"CC(C)[C@H](C(=O)[O-])[C@H](C)[C@@H](C)O
",0.0254,0.670319058839,4.254686164785017
"CC(C)C[NH2+]C[C@]1(C[C@H]2Cc3ccccc3S2)CCOC1
",2.7196,0.870106618495,4.504266240460152
"COc1cc(NC(=O)c2ccccc2C(F)(F)F)cc(OC)c1
",3.9749,0.8928554411830001,1.8619485641826239
"[NH3+]CCC(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
",2.6269,0.742625585913,2.979718720232892
"Cc1[nH]c2cc(F)c(F)c(F)c2c1C[NH2+]C1CC1
",2.11942,0.790563825894,3.7357309675931716
"O=S(=O)(Cc1ccccc1)N1CCn2c(cc3cc(F)ccc32)C1
",3.1260000000000003,0.722874844569,2.3948334728863383
"Cc1cc(NC(=O)[C@H](C)SCC(=O)NNC(=O)c2cccnc2)no1
",0.8994200000000001,0.660761679611,2.8051624389641336
"CN(C)C(=O)c1ccc(NC2(C[NH3+])CCCCC2)nn1
",0.5351,0.8577681407459999,3.2126528833035257
"COCC(=O)NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
",1.3033,0.8633754368600001,3.456282212348727
"CCN[C@@H](c1ccc(CC)cc1)[C@H]1CN(CC)CCO1
",2.6203,0.861545128369,3.0574043343150183
"O=C(C[C@H](O)c1cccc(F)c1)N1CCC[C@H]1c1cccc2c1OCCO2
",3.3841,0.8777015386839999,3.1361577583137663
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)NC(=O)[C@@H](C)Cl
",-0.1511,0.7242725648109999,5.050906183215247
"COC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(C)n[nH]c3c2)o1
",2.05172,0.708536271529,2.555286647973833
"Cc1ccccc1-n1c(SCc2ccccn2)nnc1-c1ccccc1F
",5.06912,0.437800921243,2.1097898372031634
"CC(=O)N1C[C@H]2CCC[NH+](Cc3ccc(F)cc3)[C@H]2C1
",0.8513,0.8649522621700001,4.428846633586431
"O=C(c1cccc(S(=O)(=O)NCCCn2ccnn2)c1)N1CCOCC1
",0.1191,0.7031929024629999,2.3629537971559667
"CCOc1ccc(C#N)cc1NCC(=O)NCC(=O)N1CCCC1
",1.10748,0.790989970862,2.175002261003593
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1c(O)cccc1O
",1.9785,0.5801975454789999,2.074787417716392
"NC(=O)c1ccc(N[C@H]2C=C[C@@H](C(=O)[O-])C2)cc1Cl
",0.5454,0.802096879568,3.821638136449967
"COC(=O)C1C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1
",3.6095,0.497802569945,3.9657611638931827
"C[C@H]([NH3+])c1ccc(F)cc1O[C@H]1CCOC2(CCC2)C1
",2.6091,0.922111964074,4.354630988230328
"C[C@H](C(=O)NC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",2.459,0.774263718239,2.6732312616713525
"COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
",5.0541,0.493178998881,3.0904134368896687
"C[C@@H]([NH2+]CCC(=O)N1CCCC1)c1cc(F)ccc1O
",1.1682,0.8615857204449999,3.488729855321785
"O=C1CCSc2c1cccc2C(=O)N1CCCC1
",2.6011,0.777364418941,2.353006550252269
"COc1ccc(CN[C@H](C)[C@H](C)c2ccccc2)cc1C#N
",3.84868,0.852057531382,2.801937402183212
"CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1
",1.569,0.850764234923,2.0086609087486007
"CCc1ccc2c(CSc3ccc(Cl)nn3)cc(=O)oc2c1
",4.0911,0.511871517285,2.439349730813129
"CCC[NH2+][C@@H](C)c1nnc([C@]2(C)CCCO2)o1
",1.1296,0.848385327345,4.95539216529855
"C=CCc1cccc(/C=N/NC(N)=O)c1O
",1.1229,0.407517554924,2.5277988249986816
"C=Cc1c(C)nn(-c2ccccc2)c1C
",3.13214,0.714866074152,2.0752496023204006
"Cc1c(/N=N/c2cccc(C(F)(F)F)c2)c([O-])n(C[C@@H]2CCCO2)c(=O)c1C#N
",3.7152,0.7030813406990001,3.590388377055969
"O=C(NCCCc1n[nH]c(=O)[nH]1)c1cc(C2CC2)nc2ccc(F)cc12
",2.0253,0.591469608775,2.6811311526653245
"COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c(C)c1C
",0.65594,0.850087895731,3.9963981583761714
"Cc1c(C(=O)Nc2ccccc2Cc2ccccc2)cnn1-c1ccncc1
",4.418819999999998,0.5429411127220001,2.0537105465388343
"CC(C)c1n[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)n1
",0.2355,0.8836264245700001,3.3239165867348652
"COc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)n[nH]2)c1
",3.7011,0.709715377492,2.1572844677395864
"c1cnc(CC2CC[NH2+]CC2)nc1
",-0.0075,0.711994897649,3.9523580932040936
"C[C@H]1CN(C(=O)C(C)(C)Oc2cc(Cl)ccc2Cl)C[C@H](C)O1
",3.7866,0.810882059609,3.139567649901595
"CC(=O)Nc1ccc(N[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1
",3.1501,0.744792956575,2.280129557932121
"O=C(Nn1cnc2ccccc2c1=O)c1ccccc1[N+](=O)[O-]
",1.6886,0.589536419146,2.13988888539987
"O=C(Nc1ccc(Cl)nc1)c1cccc(F)c1Cl
",3.7798,0.82759920521,1.9824849644534552
"NS(=O)(=O)c1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc1
",2.9078,0.486179018858,2.5429139003823606
"COc1ccc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1
",3.4909,0.7642259396709999,1.9535264530264147
"Cc1nc(CN2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)no1
",1.5217200000000002,0.714936177301,2.3270191655770205
"Cc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3O)C(=O)NC2=S)cc1
",3.29442,0.439471981667,2.329420466945873
"COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccco2)CC1
",2.4481,0.80822525639,2.033062894487756
"Cc1ccc(S(=O)(=O)/N=C(\[O-])c2ccc([S@](C)=O)cc2)cc1
",1.22822,0.627947605529,3.2271764281061155
"CSc1ccccc1C(=O)N1C[C@H]([NH3+])Cc2ccccc21
",2.2219,0.866759170934,3.161293614428452
"COC(=O)[C@@H](C)C[NH+](C)Cc1ccccc1Cl
",1.1638,0.8120914517460001,3.946467583358752
"OCCSc1nnc(N2CCOCC2)n1-c1ccccc1
",1.1883,0.847620734573,2.2093642159656675
"CCc1nnc([O-])c(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1CC
",2.0423,0.7436508534180001,3.3976670543487484
"CN(C)C(=O)CCNC(=O)N(Cc1cccc(F)c1)C1CC1
",1.978,0.878157173524,2.1583456648790644
"CC(C)(C)Oc1cc(CNC(=O)N2CCc3c([nH]c4ccccc34)C2)ccn1
",4.0081,0.697776685812,2.5534986985088164
"CC(=O)Oc1ccc(Br)cc1C(=O)NCC(=O)[O-]
",-0.1459,0.635441968575,2.5027183106073
"O=C(CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)NCC(F)(F)F
",-2.4599,0.53190610859,3.9948883296137887
"O=[N+]([O-])c1cccc(-c2nn3c(C[NH+]4CCCCC4)nnc3s2)c1
",1.3298,0.575257770929,3.635633902891117
"C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2ccc(F)cc2)cc1
",5.1593,0.439995697638,2.292759885299644
"CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1ccc([N+](=O)[O-])cc1
",3.2319,0.671070323057,3.148446364387234
"Cc1nnc(-c2csc(S(=O)(=O)[N-]c3ccc(F)cc3C)c2)o1
",3.94814,0.685186870761,3.4802594845122945
"COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)ccc2OC)cc1
",3.81,0.631337322238,3.4098172183858946
"CC[NH+]1CCN(C[C@@H]2CCCC(C)(C)[C@@H]2O)C[C@@H]1C
",0.7825,0.805550091014,5.127810665504566
"O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CCCC[C@H]1CCO
",4.4491,0.6593417949270001,2.726355060026465
"CS[C@H](CO)[C@@H](C)NC(=O)CCn1ccc2cc(Cl)ccc21
",2.9134,0.8075366381360001,3.380529583772116
"O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@@H]([NH+]2CCCC2)CC1
",2.1412,0.667050728191,4.022954336447838
"COc1ccc(CS(=O)(=O)CC(=O)NCC(C)C)cc1Br
",2.1447,0.792094446539,2.194314499553048
"C[C@H]1CN(C(=O)CC2CCCC2)CCN1C(=O)CC1CCCC1
",3.2063,0.785847984187,2.7174931935435414
"COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1
",2.8328,0.667229622162,2.727275121896493
"Nn1c(SCc2ccccc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O
",3.6948,0.493145589053,2.231405299015213
"COc1ccc(CCN2C[C@H](C(=O)NC3CC[NH+](C)CC3)CCC2=O)cc1
",0.2696,0.769291409626,3.557082379410727
"CCC[NH+](C1CC1)[C@H](C)[C@@H](C)C(=O)[O-]
",-0.7818,0.63756647654,5.618894419838546
"C[C@H]1CN(C(=O)C(=O)Nc2ccccc2N2CCCCC2)C[C@H](C)O1
",2.2512,0.837272625231,2.9305796907072263
"C[C@H](C(=O)OC(C)(C)C)[NH+]1CCC(C)(C)C1
",1.0314,0.725623262925,4.717337754866364
"O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C/c1ccccc1)c1ccccc1
",4.6504,0.435249995541,2.038319088217781
"COc1ccc(C(=O)N/N=C/c2cc(Cl)c(O)c(OC)c2)cc1
",2.8267,0.646152940789,1.9661782345122951
"Cc1ccc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1
",2.64952,0.845469200391,2.3297727982097096
"C[NH+]1CCCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
",0.0439,0.647282118619,3.9055405375053738
"C[NH+](C)C[C@H]1CCCCN1C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
",0.5191,0.857269749155,3.4899354555250373
"O=C(NC1CC[NH+](Cc2c[nH]nc2-c2cccs2)CC1)c1ccsc1
",2.177,0.6439380680610001,3.8784645417899473
"CCc1cccc(NC(=O)C(=O)N[C@@H](c2ccc(OC)cc2)C2CCOCC2)c1
",3.4802,0.717090212683,2.6784043223757092
"CCCC[C@H]1CCC[C@@H]1NC(=O)N1CCC(C(=O)N(CC)CC)CC1
",3.6353,0.74141135866,3.0882923141401295
"CCC[NH+](CC)Cc1ccc([N+](=O)[O-])c(NN)c1
",0.6952,0.385722304848,4.181734509470143
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc(Cl)cc1F
",2.9423,0.8352204451180001,2.8393852516355214
"O=C(Cc1ccccn1)[C@H]1CCO[C@]2(CCSC2)C1
",2.4955,0.8497992869840001,4.143853422077696
"O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
",4.4911,0.429930939662,1.7211890831242016
"Cc1cc(-c2ccc(/C=C/C(=O)[O-])o2)c(C)cc1Br
",3.08904,0.8067021024969999,2.848381192045228
"Cc1ccc(C(=O)NNC(=O)Cc2c[nH]c3ccc(F)cc23)o1
",2.21212,0.6494198404529999,2.2547374061099283
"CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc1
",3.4624,0.413228638165,3.1654335087497207
"Cc1ccc2nc(NC(=O)CCc3c(C)nc4cc(O)nn4c3C)sc2c1
",3.54116,0.550698763868,2.659223532688223
"COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)s1
",3.0871,0.819602861118,2.792335022155589
"COC(=O)c1cc(C)ccc1OCC(=O)N(C(C)C)C(C)C
",2.80582,0.753520396736,2.1011278664705757
"O=C(NC[C@@H](c1cccc(Cl)c1)[NH+]1CCCC1)c1ccn(-c2ccccc2F)n1
",2.8146,0.648282481133,3.7593350254076174
"CC1(C)CCC[C@H]1NC(=O)N[C@@H]1COC[C@@]1(C)C(=O)[O-]
",0.0193,0.7853654949860001,4.348652706460924
"Cn1c(C2CC2)nnc1S(=O)(=O)CC(=O)Nc1cc(C(C)(C)C)no1
",1.3904,0.8564968704520001,2.9948087562684904
"O=C1NC2(CCCCCC2)C(=O)N1Cc1c(Cl)cccc1Cl
",4.1382,0.790726081178,2.6703038474609557
"C[NH+]1CCC(CCNC(=O)N[C@@H]2CCC[C@@H]2CO)CC1
",-0.2386,0.5819457686330001,4.359824577229999
"CN(CC#N)CCOc1cccc(S(C)(=O)=O)c1
",0.92428,0.728289286427,2.2730176237941127
"CSC[C@](C)(O)CNC(=O)c1cc(C)ccc1-n1ccnc1
",2.02452,0.858897043694,3.128612052317968
"CC[C@H](NC(=O)[C@H](C)CSc1ccccc1)c1nc(C)n[nH]1
",3.10882,0.759758872407,3.443988022530609
"Nc1cccc2c(Cl)ccnc12
",2.4704,0.62940747496,1.987156946023223
"CC[NH2+][C@H]1C[C@H](C)C[C@H](C)[C@@H]1N(C)C[C@@H]1CCC[NH+]1C
",-0.0182,0.7494272661310001,6.240737976669919
"COc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cn1
",3.9215,0.721853047499,2.0033029138801286
"Cc1ccc(CCC(=O)NCCN2CCS(=O)(=O)CC2)cc1
",0.77422,0.853361373106,2.120672736839364
"Cc1nc2c3ccccc3nn2c(C)c1CC(=O)N[C@H]1CCS(=O)(=O)C1
",1.34514,0.7571334310529999,2.965119493997351
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cnn(C(C)C)c1C
",3.71894,0.8046930761,2.199431907046078
"Cc1nnnn1-c1cccc(C(=O)N[C@H]2CC(=O)N(C3CCCCCC3)C2)c1
",2.02422,0.8208782752570001,2.8559106155820224
"CC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1
",1.8044,0.8600358372799999,2.4631084192880746
"O=C([O-])c1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O
",2.4515,0.6231759442220001,2.4209140257094752
"CCCc1cc(NC(=O)NC[C@H]2CCCS2(=O)=O)n(C)n1
",1.0713,0.8613883941089999,3.531132102492112
"CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(CCC(C)(C)O)cc1
",4.2105,0.686173004037,2.1675611845100864
"Cc1cccc(Cl)c1C[NH+]1CC[C@@H](O)C1
",0.79792,0.778852679004,4.5368746363278465
"C[C@@H](CC#N)Sc1ccccc1NC(=O)N(C)Cc1ncnn1C
",2.87328,0.808019161417,3.200741615437505
"N/C(NC1CCCCCC1)=[NH+]/CCCCn1ccccc1=O
",0.3362,0.31392262510200003,3.1166094148790653
"COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",3.2058,0.720696862803,4.49469726311969
"CC(C)COCCC(=O)NCc1ccncc1
",1.7605,0.73931771443,1.990070427994404
"CC[C@@H](CSC)N(C)C(=O)CCc1c(C)nc2cc(C)nn2c1C
",3.18716,0.759707557781,3.320815874909377
"O=C(CCCOc1cccnc1)N1CCC[C@@H](C[NH+]2CCCCCC2)C1
",1.9381,0.760495175022,3.7396963965468553
"O=C(/C=C/c1nc2ccccc2s1)NCc1ccc(Cl)nc1
",3.6743,0.5707126345,2.296082011032912
"CC[C@H](C)C(=O)Nc1cccc(CNS(=O)(=O)c2ccc(F)cc2)c1
",3.2888,0.778029670306,2.317441932514061
"N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2cccc(Cl)c2)CC1
",3.44648,0.617323600553,2.098009500822597
"Cc1nc(SCC(=O)Nc2nc(C3CC3)cs2)c(C#N)c(C)c1C
",3.94324,0.791213102647,2.637926510283725
"CCOc1ccc2ccccc2c1C(=O)Nc1ccc(CC(=O)N2CCC(O)CC2)cc1
",4.0166,0.594791790756,2.1479388326969406
"C/C=C/C=C/C(=O)/N=c1\[nH]nc2cc(C)ccn12
",1.53042,0.6469197585149999,3.543059769883317
"Cn1ncnc1CNC(=O)NCCCc1ccc(O)cc1
",0.9527,0.7005285067739999,2.208685158893708
"CO[C@@]1(C)C[C@H](N(C)C(=O)c2cccc(N3CCCNC3=O)c2)C1(C)C
",2.8819,0.89201520504,3.634470620050584
"O=C(N[C@H](C(=O)N1CCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
",3.7629,0.833977813681,3.968181903637024
"C[NH+](Cc1cc2cc(F)ccc2o1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",1.9424,0.930701828165,4.39704230904332
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(Cc2ccccc2F)CC1
",2.32084,0.781103300925,2.9633080839364516
"CC[NH2+][C@@H](C1C[C@@H](C)C[C@@H](C)C1)[C@@H]1C[NH+](C)CCN1C
",-0.1607,0.759708363777,6.0001648298167725
"CCC[NH2+]C[C@H](C)Cc1nc(C(C)(C)C)cs1
",2.5926,0.7759589762119999,4.305739217977306
"CC[NH+](CC)C(C)(C)C(=O)c1ccc(C(C)C)cc1
",2.696,0.77872211533,3.1917120204475946
"COc1ccc2cc(C(=O)NCc3ccc([S@](C)=O)cc3)[nH]c2c1
",2.8439,0.74352673249,2.6884693590722737
"C[C@H]1Sc2ccc(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)cc2NC1=O
",2.6208,0.7232766932539999,4.1427926668640715
"CNC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1c(Cl)nc2sccn12
",3.7141,0.643036077942,2.5742481592535658
"CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n2C
",2.7138,0.620343340407,2.5300301774091984
"CCN(CCO)C(=O)Nc1ccc(OC(F)F)c(F)c1
",2.2732,0.846922158258,2.2020004107760536
"C[C@@]12CC3CC(NC(N)=O)(C1)C[C@](C)(C3)C2
",2.4037,0.70315655256,5.312189885957168
"O=C1COc2ccc(Nc3ncnc4ccsc34)cc2N1
",2.7658,0.756238672355,2.507632702318025
"O=C(Cc1ccccc1Cl)NCC#CC[NH+]1CCCC1
",0.6808,0.8001372024690001,3.6666526654179625
"C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccc(-c3ncc[nH]3)cc2)o1
",4.445,0.648668813,3.210071050403868
"CCOc1ccc([C@@H](C)NC(=O)Cn2ccnc2)cc1OC
",2.1678,0.853886887173,2.5150504975850243
"CCCCN(C)C(=O)/C=C/c1ccc2ccc(Cl)cc2n1
",4.1599,0.746924560648,2.298173477016263
"Cc1ccc([C@H](C)NC(=O)Cn2cc(C(F)(F)F)ccc2=O)o1
",2.6459200000000003,0.935009844762,2.8027485510892216
"O=C(N[C@H]1CC[NH+](CC2CCCC2)C1)N(CCO)Cc1ccccc1
",1.0379,0.7003917883600002,3.9699213401825824
"CC(C)C(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
",5.466,0.414326863699,2.9483744907346523
"CCc1nn(C)cc1NCc1ccccc1N1CCN(C(C)=O)CC1
",2.2631,0.908272488152,2.4144046489610407
"Cc1ccc2c(c1)-c1onc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c1CO2
",3.64392,0.647837543987,2.400164921521224
"CCCCN(C(=O)NCc1ccc(F)c(C)c1)[C@H]1CCS(=O)(=O)C1
",2.63292,0.849202434512,2.801803707077209
"COc1cccc(OC)c1COC(=O)Cn1c(=O)[nH]c2ccccc21
",2.0902,0.696637915123,2.2081398602286484
"O=C1/C(=C/c2ccco2)CCC/C1=C\c1ccccc1Cl
",5.153,0.689680476187,2.4349109596503293
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(O)(C(F)(F)F)CC1
",0.81382,0.5543853923309999,3.6470865978299134
"CC[C@@H]1CCC[NH+]([C@]2(C[NH3+])CCCCC2(C)C)C1
",1.2722,0.769102529692,5.480776644753709
"CC(C)N(C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1
",3.3069,0.8127998594220001,2.6702287684003547
"CN(C)C(=O)N1CCC(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)CC1
",1.6311,0.739909149195,2.205015030663932
"CCc1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c1
",3.1434,0.7584041746789999,2.684176435217319
"Cc1cc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])cc1C
",4.46014,0.340671196585,1.9806328239469817
"O=c1[nH]c2ccc(S(=O)(=O)NCc3ccc(-n4cccn4)nc3)cc2[nH]c1=O
",0.2756,0.421853133675,2.5405144677395857
"Cc1cccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1O
",4.04712,0.649769059573,1.90861181872522
"O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1
",1.7356,0.6936298145909999,2.569770730381068
"Cc1ccc(C)c(OCC(=O)NNC(=O)NCc2sc(C)nc2C)c1
",2.28618,0.713020457634,2.3548331759759726
"CC[C@H](C)c1ccccc1O[C@H](C)C(=O)Nc1cccc(N)c1
",4.1883,0.755240476901,2.6470901160472127
"Cc1nc2cc(NC(=O)C(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)ccc2n1C
",0.00202,0.7056949575910001,3.937427822979118
"CCc1cccc(OCC(=O)NCc2c(Cl)cccc2Cl)c1
",4.251,0.820476974509,1.8404645482537558
"CC(=O)Nc1ccc(SCc2ncc(-c3cccc(Cl)c3)o2)cc1
",5.2457,0.609993957479,2.1107124026522257
"Cc1noc(C)c1CSc1nnc(Cc2c(F)cccc2Cl)o1
",4.35004,0.608544851937,2.5364959859915857
"CCc1ccc(O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
",3.4088,0.833231616365,1.8277574737131168
"Cc1noc2nc(-c3ccco3)cc(C(=O)N(C)Cc3ccco3)c12
",3.65642,0.5497671272519999,2.543566620792028
"C[C@H]([NH2+]Cc1c[nH]nc1-c1ccc(F)cc1)c1nnc2ccccn12
",2.0831,0.587875236746,3.8353488276439465
"Cc1noc(C)c1C[C@H](C)C(=O)O[C@H](C)[C@@H](C)c1ccc2ccccc2n1
",4.75364,0.562877452527,3.5910324113690475
"C[C@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CCO1
",-0.3962,0.723608493469,3.1937840638255555
"CC[C@@H](C)[C@H](C[NH2+]C(C)C)c1ccccc1C
",3.09652,0.769003104493,3.8760960114523972
"Cc1nc([C@@H](NC(=O)[C@H](C)Sc2ccc([N+](=O)[O-])cc2)c2ccccc2)n[nH]1
",3.40772,0.351516515753,3.1390615117623297
"CC1(C)CCN(C(=O)NCC(C)(C)c2ccccc2)C1
",3.4057,0.881790970104,2.2917370541326956
"CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ncccn3n2)C1
",1.0181,0.5960286152300001,2.9579238347755967
"c1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CC[NH+](Cc3ccncc3)CC2)cc1
",1.6065,0.4907446960670001,3.5941018325460643
"CCOC(=O)C1(C(=O)N[C@H](C)c2ccc(-n3cc(C)cn3)c(F)c2)CC1
",2.84032,0.6312970541690001,3.049892257024406
"O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)c1ccc(Cl)cc1
",4.7788,0.434058099193,2.3055173714446937
"CN(CCOCC1CC1)c1nc(-c2cccnc2)nc2ccccc12
",3.5546,0.6037031867620001,2.3591346924464
"COc1ccccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
",4.1286,0.8278930095710001,1.7009067234308652
"CCc1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1
",0.5719,0.8466770796459999,1.9186298490688396
"C#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",1.4843,0.407026026839,2.6403342239457768
"CN(C)C(=O)Cn1nnc2ccccc2c1=O
",-0.1203,0.7461178624339999,1.9922178093364649
"CN(C(=O)c1cccc2c1OCCO2)C1CC1
",1.6922,0.786191697546,2.2239521587636344
"CCOC(=O)[C@H](C#N)c1ncc(Br)cn1
",1.40938,0.7840240402390001,3.1349697732129567
"C[C@@H](N[C@@H]1CCN(C)C1=O)c1ccccc1OC(F)F
",2.1693,0.903645254881,3.1140845257025784
"O=S(=O)(c1ccc(-n2ccnc2)cc1)N1CCCC1
",1.6568,0.864149563755,1.9848321603077324
"COCCc1nc(C)c([C@@H](C)[NH2+][C@H]2CCCC[C@@H]2CO)s1
",1.81592,0.812636217667,4.4737079109019176
"C[C@H](Cc1ccco1)NC(=O)c1nn(C)c2c1CSc1ccc(F)cc1-2
",3.7859,0.7353564439020001,3.1416115624620216
"CCCc1noc(COc2ccc(F)cc2)n1
",2.7402,0.7962900577940001,1.9406257655140244
"Cc1cc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)on1
",3.97382,0.525985159476,2.4910621048482757
"COc1ccc(C[NH+]2CCC[C@@H]2CO)c(Cl)c1OC
",0.8968,0.8579590135549999,4.4363677780710455
"O=C(CCN1CCO[C@@H](C(F)(F)F)C1)NCc1ccccc1Cl
",2.6094,0.8846915593029999,2.7755837092778077
"C[C@@H](C(=O)Nc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",2.5088,0.816746662277,2.4545153511060143
"C[NH2+][C@@H]1[C@H](Sc2ccc([N+](=O)[O-])cc2)CCC1(C)C
",2.4373,0.680758009239,4.164719201538725
"C[NH2+]C1CCC(O)(c2ccc(Cl)s2)CC1
",1.7249,0.8258100229359999,4.005818833089632
"C=CCN1C(=O)c2ccccc2N[C@@H]1c1cccc(NC(=O)c2ccccc2Cl)c1
",5.3448,0.5318295115330001,2.7206781770028083
"CCCN1C(=O)c2ccccc2N[C@H]1/C=C/c1ccccc1OC
",4.0124,0.8718650756730001,2.8881051056786085
"Oc1cccc([C@H](O)CNCc2c(Cl)cccc2Cl)c1
",3.5222,0.773316627147,2.4926350751020045
"Cc1nc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)o2)cs1
",3.88572,0.667375795438,2.369554458288519
"O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)cc1
",3.5991,0.6232368674859999,2.4222401543066048
"Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)NC1CC1
",1.11534,0.8223565888,2.592820419988197
"CC(=O)C(C)(C)CN1c2ccccc2CC[C@@H]1C
",3.4429,0.795635501798,2.8747677904748534
"Cc1ccc(CNC(=O)Nc2ccn(C)n2)cc1F
",2.18932,0.893096702626,2.072131091565156
"O=C(Nc1nc(-c2cccs2)cs1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
",3.7354,0.6375346673110001,2.825272501927621
"Cc1ccc2nsnc2c1NC(=O)S(=O)(=O)c1ccccc1
",3.00552,0.770321837966,2.5515382455242257
"Cc1nc(-c2ccc3c(c2)CCN3C(=O)[C@H]2CCCO2)cs1
",3.18662,0.8422730800749999,2.8214184954138077
"COc1ccc2c(c1)[C@@H](O)[C@@H](OCC(C)C)CC2
",2.716,0.88841390421,3.045336855603756
"CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1)C(=O)CS2
",3.8994,0.7278656408319999,2.2422256052819094
"CNc1nc2ccccc2cc1CSC[C@@H](O)CO
",1.8629,0.7573916165100001,2.883103296495157
"CC(C)=C[C@@H]1[C@H](C(=O)N2CCCN(C(=O)OCC(C)C)CC2)C1(C)C
",3.5517,0.7112757754440001,3.2761300343303885
"NC(=O)CN1CCC([NH2+]Cc2cc(C(=O)[O-])cs2)CC1
",-1.8753,0.6812696488760001,3.9927526085782494
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)Cn1ccc(=O)[nH]c1=O
",1.2577,0.839263436102,3.2109822949953184
"CCC(CC)(Nc1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]
",2.0779,0.639049723061,2.9958830973706707
"CCC(CC)C(=O)NC[C@H](C)c1ccc(F)cc1
",3.4816,0.805494257695,2.426960569124775
"CCC1(CC)C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C
",2.50478,0.7686340811169999,3.668530036421898
"Cc1cc(CN2C[C@@H](C[NH+](C)CCO)[C@@H](CO)C2)ccc1F
",-0.31858000000000003,0.669832095983,4.3077443792272385
"Cn1nc([C@H]2CCCN(C(=O)Cn3ccccc3=O)C2)n(-c2ccccc2)c1=O
",1.1389,0.674137081858,2.9218947764998973
"CCOC(=O)[C@@]1(N)CC[C@H]([NH+](C)CC2CCC2)C1
",0.1143,0.7041066839810001,4.803640720106927
"O=S(=O)(Cc1ccccc1Cl)N(Cc1ccsc1)CC(F)(F)F
",4.2958,0.7148807188609999,2.5217068059408656
"COc1ccc(CC(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1
",2.7587,0.781874788949,2.413441847724385
"CN1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c2nc3ccccc3nc21
",5.3973,0.375669591631,2.6788499522807108
"CCc1nn(C)cc1C[NH2+][C@H]1CCCC[C@@H]1C
",1.6246,0.854128317845,4.418862357606243
"CC(C)(C(=O)NCc1ccncc1)c1ccc(Br)cc1
",3.4381,0.911857389588,2.051729531655173
"CCN(C1CCCC1)S(=O)(=O)N1CCc2ccccc2C1
",2.5540000000000003,0.855774814586,2.334731312739862
"CCn1c(C(=O)[O-])c(C[NH2+]Cc2ccccc2Cl)c2ccc(C)cc21
",2.25012,0.737660809841,3.4184125548579605
"Cc1cc(C)c(C(=O)N[C@H](C)c2ccc(NC(N)=O)cc2)c(C)c1
",3.59346,0.782249240331,2.397170904495175
"CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1
",3.8373,0.5822834029689999,1.7942739061714192
"Cc1ccc[nH+]c1N1CCC(OCCC[NH3+])CC1
",0.42652,0.7878907340029999,4.147034065045169
"Cc1cccc2c1N(C(=O)c1n[nH]c(C3CC3)n1)CCC2
",2.58352,0.918268432481,2.690672081970632
"CCC[C@H](C)[C@@H]1N=C2C=NN([C@@H](C)C(C)C)[C@@H]2N1
",2.4649,0.813443762896,5.0863563111165115
"O=C(c1ccccc1)C1CCN(c2nccc(Oc3ccc(F)cc3)n2)CC1
",4.5073,0.585885564272,2.118768895506939
"COc1ccc(C(=O)[C@@H]2CCO[C@H]2C)cc1Br
",3.0654,0.7952101396060001,3.1157212160350465
"Cc1nnnn1-c1ccc(F)c(NC(=O)Cc2ccon2)c1
",1.27902,0.7881038904790001,2.5483958846592842
"COc1cccc(Oc2ccnc(-c3cccc(C(=O)NCc4ccccc4)c3)n2)c1
",4.8745,0.449107789859,2.04290488703435
"COC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccc(C)cc2C)C1
",1.7685400000000002,0.921701115688,3.9104674627655154
"CCSc1ccc([C@@H](C)NCc2sc(C)nc2C)cc1
",4.72274,0.7468958047300001,2.768457877299806
"CC[NH+]1CCN(c2ccc(C(=O)NC[C@H]3CCC[C@@H]3O)cc2)CC1
",0.3022,0.743933941587,3.9310876516620588
"COc1ccc(C(=O)CN2C(=O)COc3ccccc3C2=O)cc1Cl
",2.5927,0.61779759945,2.1151235438689504
"O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)NCc1ccccc1
",4.187,0.5923312439289999,2.2080800823304885
"Cc1cc(CNc2cc(Br)ccc2[N+](=O)[O-])cc(C)c1F
",4.72534,0.6106423323219999,2.2611229726588906
"CCOCC(=O)NNC(=O)/C=C/c1ccccc1Br
",1.6462,0.643618749592,2.220125576325678
"CC[C@@H](C)NC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1CC
",4.0137,0.725037015142,2.8041391566787808
"COCCCNC(=O)[C@H]1CCCN(c2ccc3nncn3n2)C1
",0.4934,0.796405416775,2.906287849633721
"O=C(OCc1ccc(-c2ccccc2)cc1)c1ccc(N2CCNC2=O)cc1
",4.2402,0.6542670553800001,1.9366278073268277
"CSCC[C@@H](NC(=O)c1ccccc1C)c1nc2ccccc2[nH]1
",4.09552,0.684230674329,2.5713131324344616
"CC[C@@H](NC(=O)c1cc(COC)on1)c1c(C)nn(C)c1C
",2.0524400000000003,0.8869937044439999,3.0746471973368834
"C[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cccnc1OC1CCCC1)CS2
",2.4732,0.855372573541,3.4012841498447326
"Cc1ccccc1NC(=O)C(=O)N[C@H]1CCCN(C(=O)c2ccco2)C1
",1.94752,0.8280611306710001,2.5463186310690897
"COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)cc1
",1.5471,0.8424327099500001,3.8276502691656615
"Nc1nc(Cl)cc(N2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)n1
",3.5969,0.809289711126,2.9122073214063637
"COc1cc(N)ccc1SCC(=O)NNC(C)=O
",0.5368,0.429434853722,2.2328100884722915
"Cc1cncc(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)c1
",2.11802,0.7429149914129999,3.3509762078517413
"Cc1noc2c1[C@@H](c1cccc(Cl)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2
",5.30022,0.582503240164,3.5271063993258363
"CCc1ccc([C@H]2CCCN2S(=O)(=O)NCc2noc(C)n2)o1
",1.70492,0.8654845599850001,3.3328021338340217
"O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21
",4.2148,0.6019238656889999,2.553887327676467
"COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(C)cs2)cn1C
",1.36842,0.7508192074879999,2.9440011741295216
"CC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)cc1
",4.2271800000000015,0.85931964934,3.52857874271156
"O=C(NCC1CCC1)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",2.9117,0.8797940051450001,3.0112747797544674
"CCO[C@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)Cc1ccccc1
",0.7002,0.5780182966449999,3.76129201609717
"COc1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1F
",1.1429,0.8879230898170001,2.5227148103667414
"C[C@H](c1cccc2ccccc12)N(C(=O)CCCn1cncn1)C1CC1
",3.9637,0.626830114671,2.8673387142291737
"CCOc1ccc(-n2ncc(C(=O)N[C@H]3CCCCC[C@H]3C(=O)OC)c2C)nn1
",2.22112,0.585423337869,3.269659079088038
"CN(CC(=O)N1CCOCC1)C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F
",2.1261,0.819025618888,3.121762765229347
"Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1
",2.79864,0.796517638265,2.4237008189571227
"C=C(C=O)[C@@H](C)CCC=C(C)C
",3.124,0.343631095256,3.6340332179351367
"CSc1ncc(Cl)c(C(=O)N(C)c2ccccc2)n1
",3.1285,0.6356523985570001,2.252410627123938
"CC(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3C)c2)C1
",2.1036,0.907859831268,2.7029770495709187
"C[NH2+][C@H]1[C@H](N2CCN(S(C)(=O)=O)CC2)CCC1(C)C
",-0.6859999999999999,0.781461022703,4.160519097118258
"CN(CC(=O)NC1CC1)C(=O)CSc1ncccc1N
",0.4929,0.7607463952150001,2.3015350960907366
"O=C(Cc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCc1ccc2c(c1)OCO2
",1.6713,0.570758583608,2.395206679762984
"Clc1cccc(CN2CC[NH+](CCn3cncn3)CC2)c1Cl
",0.9856,0.8940378734450001,3.6117586937252177
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1cccc(-n2ccnn2)c1
",3.35306,0.562615564221,2.598612181771353
"COc1ccc([C@H]2CC([C@H]3C(=O)[NH+]=c4ccc(Cl)cc4=C3c3ccccc3)=NN2C(C)=O)cc1
",1.7537,0.633237320899,3.9979930755638025
"Cc1ccc(-c2nc(CNC(=O)N[C@H]3CC=CCC3)co2)cc1
",3.55792,0.8280671103689999,2.892480960999965
"C=C(C)[C@H]([NH3+])C(OCC)OCC
",0.5721,0.481565528787,4.26797713853067
"CC[C@@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccncc1
",3.4549,0.905226778934,3.063796050403868
"CC(C)[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)N1CCOCC1
",1.5683,0.845913172315,2.810186722659098
"COc1ccc(/C=C/C(=O)NC[C@@H](C)c2ccccc2)c(OC)c1
",3.6369,0.770131445939,2.4128127979863
"O=C(NCC1([O-])CCC1)c1ccc(-c2ccc(Cl)cc2)cc1F
",3.1589,0.921634855893,2.4563537152815265
"CC(C)(C)N(Cc1cccc(F)c1)C(=O)C[NH+]1CCCN(C(N)=O)CC1
",0.6221,0.8364644868469999,3.9452099168293904
"O=C(Nc1nccs1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl
",4.0927,0.579500226439,3.7325074237395186
"COC(=O)[C@H]1CCCCN1Cc1nc(Cc2ccccc2C)no1
",2.49632,0.7843282232009999,2.7198321959796115
"Cc1ccccc1[C@H]1CCC[NH+]1Cn1nc(C)c2ccccc2c1=O
",2.3908400000000003,0.79912685074,3.906096050403868
"CSc1ccc(CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
",4.48324,0.598471938433,2.125361839305599
"O=C(NCc1ccccc1OC1CCCC1)N[C@H]1c2ccccc2C[C@@H]1O
",3.4655,0.742452402651,2.9785812921314587
"COc1ccc(-c2nc(C[NH+]3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(OC)c1
",3.6026199999999995,0.469874828714,4.111671941238546
"CC(C)c1cccc(NC(=O)NC[C@H](O)c2cccc(OC(F)F)c2)c1
",4.2665,0.6592409483739999,2.5812094834599417
"CCSc1nc2n(n1)[C@@H](c1cccc(F)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
",4.7652199999999985,0.553328920386,3.1724181896304007
"CC(=O)N1CCN(C(=O)C(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1
",1.11834,0.81425380546,2.2205659618380214
"CCOc1ccc(NC(=O)c2cccc(OC)c2O)c(C)c1
",3.3602199999999995,0.871522032869,1.7712252487378282
"C[C@H]([NH3+])c1cccn1Cc1cc(F)ccc1F
",2.1175,0.851154248708,3.3093320095520586
"CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C3CC3)n1C)n2C
",1.5216,0.6205055679879999,2.7482096541457146
"Fc1ccc([C@H](NCc2cnc(Cl)s2)C2CCC2)cc1
",4.5666,0.836414745583,2.8542180565941973
"O=C(Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)c1ccco1
",2.8753,0.670834832574,2.13612664097824
"CC(C)(CNC(=O)NC1CCCC1)NC(=O)OC(C)(C)C
",2.5315,0.7448196363869999,2.3386062577948064
"Cc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1
",4.60942,0.299745953071,2.6235283451702696
"[NH3+]Cc1ccc(C(=O)N2[C@H]3CCCC[C@@H]3C[C@@H]2C(=O)[O-])o1
",-0.4553,0.845800119209,4.341958236847157
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)C2=CCCCO2)C1
",0.5002,0.7945351664399999,4.964514059722208
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
",4.0748,0.72170328186,3.0689730383396503
"Cn1cccc1CN(Cc1cccs1)C(=O)c1cccnc1
",3.3242,0.7117045586920001,2.2929558091098325
"CNC(=O)c1ccc(NC(=O)[C@@H](C)n2cnc3ccccc32)cc1
",2.5956,0.772930889481,2.3889342911989697
"CC(C)(C(=O)NCc1cc2ccccc2o1)c1cccc(C#N)c1
",3.89848,0.7670795884360001,2.3400769216370776
"C[NH2+]C/C(C)=C/c1cc(Cl)c2c(c1)OCCO2
",1.7077,0.8983904496189999,3.4217079279944027
"CCn1nc(C)c(NC(=O)CN[C@H](C)c2ccccc2-n2cccn2)c1C
",2.99484,0.6669761352660001,2.8836347007735736
"COCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
",1.775,0.435721642497,2.289671984512296
"Cc1nc2ccccc2n1CCC[NH+]1CCCC[C@@H]1c1cccnc1
",2.93992,0.770896381085,4.019593763501581
"COc1ccc([C@H](C)[NH2+][C@@H](C)CC(C)C)cc1OC
",2.7628,0.8187464513439999,3.6330322192902034
"CCc1ccc(NC(=O)C(=O)N2CCC[C@@H]2c2ccccc2OC)cc1[N+](=O)[O-]
",3.468,0.462596198799,2.745742351414941
"C=CCn1nc(SC[C@@H](O)CO)nc1-c1ccc(Br)cc1
",2.3389,0.579053084161,3.1472775909603943
"CCOc1ccc2cc(C(=O)Nc3ccc4[nH]nc(C(N)=O)c4c3)[nH]c2c1
",2.7941,0.432091890367,2.3819878998999595
"CC[C@@H](C)[NH+](C)CCNC(=O)[C@@H]1COc2ccccc2O1
",0.2558,0.80974710882,4.150890700993181
"CC[C@H]([NH2+]Cc1csc(-c2ccc(C)cc2)n1)C(=O)N1CCOCC1
",1.81932,0.860708223434,3.5004966147883088
"CC(=O)c1ccc(NC(=O)C(=O)NC[C@H]2Cc3ccccc3O2)cc1
",1.9476,0.6628173417050001,2.4710964522747663
"C=CCOc1ccc(C[NH+]2CC[C@H]3[C@H](CCCN3C)C2)cc1
",1.7504,0.840916390105,4.387354018256243
"COc1ccc(C2=N[NH+]=C(N3CCN(C(=O)C(C)C)CC3)SC2)cc1
",0.3829,0.8644164326010001,3.106183847227564
"Nc1ccc2c(c1)CC[C@@H]2Nc1ccccc1Cl
",4.0216,0.770123004156,2.4593146507574275
"Cc1ccccc1CN1C[C@@H](c2noc(-c3cccc(C#N)c3)n2)CC1=O
",3.4328,0.6985651967990001,2.8376450090887424
"Cc1ncccc1NC[C@@H]1CCC[C@@H](C)C1
",3.62822,0.816011786974,2.9376631892411087
"Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)C(C)(C)C
",2.96682,0.453047976868,2.524927309484525
"COC(=O)c1cccc(S(=O)(=O)NCc2csc(C3CC3)n2)c1
",2.2856,0.8078297743520001,2.2262803979738344
"N#Cc1c(Cl)nsc1N[C@@H]1CCCN(Cc2ccccc2)C1=O
",3.27128,0.906653686371,3.0673938928442417
"CC(C)(C)c1csc(C[C@@H](O)C2(c3ccccc3)CC2)n1
",4.0758,0.888786461597,3.1086238796804397
"CCCCC/C(C)=C(\C#N)C(=O)NC(N)=S
",1.7665799999999998,0.333946666391,3.0296715522714086
"CCSCC[C@@H](C)NC(=O)C(=O)Nc1ccc2nc(C)sc2c1
",3.19112,0.610142061167,2.903909430431653
"CCOC(=O)C[NH2+][C@H]1CCCCC1(C)C
",1.0817,0.721147982034,4.066893600605075
"CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1
",2.9813,0.334663811393,3.6867952565816986
"COc1ncccc1Cn1ccc(C(=O)C2CC2)c1
",2.5327,0.77079706315,2.510195097370671
"COC(=O)CCNc1n[nH]c(=O)[nH]c1=O
",-1.5668,0.552501362039,2.5039691413179885
"C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)[NH+](C)Cc1cccc(N(C)C)c1
",-0.1203,0.777195014607,4.050297423264228
"CNc1cc(CN2C(=O)[C@H](C)[C@@H](C)C2=O)ccn1
",1.2643,0.8263902231550001,3.2292680895127024
"COC(=O)[C@@H]1CN(C(=O)C2(CC(C)C)CCCC2)C[C@H]1C
",2.8604,0.743665034447,3.493979932635103
"Cc1noc([C@H](C)Sc2nnc(COc3ccccc3)n2N)n1
",2.1156200000000003,0.542460308804,2.889819067669416
"[NH3+]CCNc1cc(C(F)(F)F)cc(N2CCCC2)n1
",1.3544,0.8814419848839999,2.984028333945417
"CCCN(C(=O)c1coc(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
",2.3809,0.8290787844140001,2.8635621192532685
"CC1(C)CCC(C[NH+]2CC[C@@H](S(=O)(=O)NC3CC3)C2)CC1
",0.9418,0.8049561466069999,4.661854217152762
"COc1ccccc1[C@@H]1CN(C(=O)c2cc(C(C)C)nc(N)n2)C[C@H]1C(=O)[O-]
",0.7965,0.823318730291,3.5684259852635147
"CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCn3c(cc4ccccc43)C2)c1
",2.6394,0.670176191994,2.410697824186199
"COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
",3.5091,0.6762360251430001,1.625095875074079
"CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2ncccc2c1=O
",2.5984,0.653256811526,3.033437112159014
"C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@]21C
",4.1894,0.7082942332369999,4.444769257221678
"Cc1cccc2c(=O)cc(C(=O)Nc3ccccc3F)oc12
",3.49282,0.7697598259559999,1.9683226127698847
"Cc1cccc(N(C)C(=O)[C@@H]2CCC[C@@H](C(F)(F)F)C2)n1
",3.72152,0.8100779535100001,3.2952657625946173
"C[C@@H]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1
",2.9966,0.8129000671619999,2.4541487336923846
"CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)Nc1ccccc1N1CCCC1
",2.2224,0.8228171786540001,2.6789180073684657
"CC[C@@H](CO)NC(=O)/C([O-])=N/c1nnc(CC(C)C)s1
",0.014,0.583982972917,3.786565020156949
"COCc1nc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cs1
",0.4592,0.87722625546,4.488928787748928
"O=C(NCCc1cccs1)C1CCN(C(=O)[C@H]2C[C@H]3CC[C@@H]2O3)CC1
",2.2129,0.876087644856,4.103177850830572
"COc1nc(Oc2ccc(C(C)C)c(C)c2)ccc1N
",3.89652,0.8866841850939999,2.2194450261606686
"C[C@@H]1C[C@H](NC(=O)N2CC[NH+](CC3CC3)CC2)C(=O)N1c1ccccc1
",0.5005,0.841208447782,4.245549563566145
"[S-]c1nnc(C2CCCCC2)n1/N=C/c1ccco1
",2.7068,0.635212160483,3.244875317150891
"COc1cccc([C@@H](O)CNC(=O)[C@H]2CN(C)CCO2)c1
",0.1754,0.830843858466,3.014816465950137
"COc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
",3.2652,0.6476560834139999,2.3117226910566155
"C[C@H]1CCOCCN1C(=O)N[C@H](C)Cn1cncn1
",0.487,0.882271076522,3.32232965518764
"O=C(N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1)c1ccc(N2CCOCC2)cc1
",3.3124,0.84419534527,2.90696023881484
"COc1ccnc(COC(=O)/C=C(/C)C(C)(C)C)c1
",3.1258,0.610144882015,2.5401258666014392
"CC(C)N(Cc1nc2ccccc2s1)CC(F)(F)F
",4.069,0.8117539543369999,2.385618766009724
"C[C@H]1CCCN(C(=O)CNc2ccccc2C(=O)N2CCOCC2)C1
",1.8294,0.910469003829,2.5300946917113847
"COc1ccc(NC(=O)Nc2nnc([C@H](C)Oc3ccccc3)s2)cc1
",4.3307,0.646315128493,2.4890544065368645
"Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3N2)cc1
",4.86802,0.740735846928,3.5831748389379445
"CC(=O)O/N=C1\C=C/C(=N\OC(C)=O)c2ccccc21
",1.7908,0.611456431868,2.960220190995832
"Cc1csc(CC(=O)NNC(=O)C[NH+](C)[C@H]2CCSC2)n1
",-0.8383799999999999,0.645067558813,4.45125636164766
"Cc1ccc(OC(F)F)c(C[NH+]2CCC[C@H]2CN2CCOCC2)c1
",1.47592,0.857192855939,4.209321096478114
"Cc1ccc(Cn2ncc3c(N4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)ncnc32)cc1
",3.3949199999999995,0.478476082105,3.2781483428922145
"O=C(Nc1ccccc1N1CCCCC1)OCCO
",2.2177,0.877358285189,1.8963879645035393
"NC(=O)[C@@H]1COCCN1C(=O)c1ccc(SCc2ccccc2)cc1
",2.3052,0.8359555376440001,2.559256230172924
"Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@](C)(O)c1ccc(-c2ccccc2)cc1
",4.277819999999998,0.514924156517,2.572412817943265
"CC[C@@H]1CCCC[C@@H]1Oc1c(F)cc(CC[NH3+])cc1F
",3.0968,0.874915412284,3.767423521706574
"COc1cccc(C[NH2+][C@H](C)c2ccc(C#N)cc2)c1OC
",2.40008,0.890693371385,3.330696155153261
"Cc1cccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1C
",3.24704,0.86939683331,1.870023186435372
"[NH3+]CC1CCC(C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)CC1
",-1.1545,0.662102953761,4.517639476184253
"CC[C@@H](C)[C@@H](C)Nc1cccc(F)c1C(=O)[O-]
",2.0357,0.857649257634,3.4239452422216266
"CCN[C@@H](c1cnn(C)c1)C(C)(C)[NH+](C)C
",-0.0062,0.760585434049,4.273549348465493
"Cc1occc1C(=O)NCC(=O)NCc1cccc(CN2CCO[C@@H](C)C2)c1
",1.85492,0.765039877705,2.7213936925050977
"C[C@@H](O)Cc1nc2ccccc2[nH]1
",1.4862,0.734949605455,2.5623498895352537
"Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccccc1C(F)(F)F)[NH+](C)C
",0.9844,0.6839600749089999,3.6279086955603304
"O=C(Cc1cc(-c2ccccc2)on1)NCc1cccs1
",3.262,0.7733836065090001,2.050238409514055
"CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc2c(c1)C(=O)NCC2
",1.66928,0.926852116837,2.4486782689727966
"O=C(NCCCn1ccnc1)c1cc(Cl)ccc1Cl
",3.01,0.8534174876809999,1.9829489435245176
"Cc1cc(CNC[C@H](O)c2ccccc2F)ccc1Br
",3.71982,0.8463097306849999,2.4459339762009065
"CC(=O)N(C)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
",4.2284,0.8747386190109999,1.8091687418021407
"Cc1ccc([C@@H](NC(=O)NNC(=O)COc2cccc(C)c2)C2CC2)cc1
",3.16394,0.6766780162839999,2.585231866765477
"N#C[C@]12C[C@@]1(C#N)[C@@]1(N=C2N)OCCS1
",0.19806,0.644449753646,5.7015170568367175
"Cc1csc(CC[NH2+][C@]2(P(=O)([O-])[O-])CCC[C@@H](C)C2)n1
",0.37752,0.8120175046439999,4.906856833394887
"C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)Nc1ccc2c3c(cccc13)CC2
",3.8973,0.630077906434,3.313443557130336
"C[C@H](OC(=O)c1nccnc1N)c1nc(C(C)(C)C)no1
",1.6573,0.855234117206,3.145987177181487
"CC(=O)Nc1ccc(C)c(NCc2nc(CC(C)C)no2)c1
",3.14702,0.8448147285959999,2.2325881743368203
"O=S1(=O)COCCN1Cc1ccc(F)cc1F
",1.0843,0.8126206807690001,2.7088505425606857
"Cc1cc(C)cc(NC(=O)C(=O)N[C@H](C)C[NH+]2CCCCC2)c1
",0.8154399999999999,0.731353475767,3.8744188054316537
"C=C1c2ccccc2C(=O)N1CCC(=O)N1CCc2cc(C(=O)OC)ccc21
",2.8791,0.763835655091,2.326049024701611
"CCC[C@@H](Cc1ccccc1)NC(=O)N1CCC(OC)CC1
",3.2182,0.863049526917,2.5075033511830402
"CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1c(C)nn(C)c1C
",3.32824,0.7423215692540001,2.8064651516028327
"CC(C)COC1CCN(C(=O)CCc2cc(F)ccc2F)CC1
",3.5610000000000004,0.7809302608769999,2.218206359512296
"O[C@@H]1Cc2ccccc2[C@H]1[NH2+]Cc1ccc(F)c(F)c1
",1.6865,0.8862479278550001,3.807516075205707
"CC(=O)Nn1c(C)c2c(=O)n(-c3ccc(F)cc3)[nH]c2cc1=O
",1.01802,0.749832062503,2.7123353773694383
"COC(=O)c1ccc(-c2nc(-c3cc(C)nc4ccccc34)no2)cc1
",4.0468199999999985,0.502421808524,2.077512566386737
"C[NH2+]C[C@@H](C)[C@H](C)N1Cc2ccccc2C1
",1.22,0.8166714857260001,3.9517471357294034
"O=[N+]([O-])c1cc(Br)c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2
",5.1838,0.432362151351,3.479857802924439
"Cc1nc(CC(C)C)sc1C(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1
",4.25222,0.787142924355,3.1271624240302405
"C[C@]1(Cn2c(=O)[nH]c3cc(C(=O)[O-])ccc32)CCCO1
",0.2622,0.891007939264,3.731878206970136
"CCOC[C@@H]1CCCN1C(=O)Nc1ccc2sc(C(=O)N(C)C)cc2c1
",3.6359,0.845264624133,2.9327707057992463
"N#CN/N=N/c1ccc2c(c1)C(=O)c1ccccc1C2=O
",2.53138,0.335973925518,2.7615343896629394
"C[C@@H]1CCCC[NH+]1CCNC(=O)CNC(=O)C1CCCC1
",-0.1337,0.659216721024,4.0467776654286265
"O=C(NCc1ccccc1)C1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1
",4.5616,0.6935705742030001,2.067699467739587
"COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)nn1
",2.8199,0.923572165586,3.1302451985851234
"CC(=O)Nc1cc(NCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c(F)cc1F
",3.8659,0.688312895382,2.5392207510655744
"COC[N+](C)(C)c1ccc(/C=C/C=O)cc1
",2.0695,0.329933162619,3.2557194543693115
"CCOc1ccccc1N(C)C(=O)c1cnn(-c2ccncc2)c1C
",3.25102,0.705863520326,2.282062720467
"COC(=O)[C@H]1CCN(C(=O)c2c(F)cccc2OC)C1
",1.4694,0.79508316847,2.4200191460310765
"Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)c1
",4.46586,0.682493437421,3.0830275511975795
"CCCc1nc(C(=O)Nc2cnc(Br)cn2)n[nH]1
",1.5619999999999998,0.901156003623,2.8616878241819603
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H]1CCCC[C@H]1CO
",0.5883,0.7226924778659999,3.4175215131542087
"Cc1nc(CSCC(=O)N2CCCc3ccccc32)sc1C
",3.97254,0.8197119618809999,2.3896464341098334
"Cc1cc(C)c([C@@H](C)[NH2+]CC(=O)N(C)C)c(C)c1
",1.32446,0.86797230448,3.7129594134415513
"COC(=O)c1ccc(CN2CC[C@H](C[NH3+])C2)nc1
",-0.068,0.7824372235959999,3.1684542435176093
"COc1cc(NC(=O)CN2CCOC[C@@H]2C2CC2)cc(OC)c1
",1.7531,0.871703917001,2.716343672295558
"COc1ccccc1CS(=O)(=O)CC(=O)Nc1ccc(Cl)cc1C
",3.2105200000000003,0.837518360291,1.994703433360648
"O=C(CN1CSCC1=O)Nc1nc(-c2ccc3c(c2)CC(=O)N3)cs1
",1.7761,0.8573495104250001,2.6845858515612573
"C[C@@H](c1ccco1)N(C)C(=O)N[C@@H]1CCN(CCCc2ccccc2)C1=O
",3.2157,0.8024436225630001,3.155851894946366
"Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)c1
",3.67394,0.527378595653,2.0827341718815973
"C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O
",2.6351,0.8198592086130001,2.879331128402536
"Cc1nonc1C(=O)N1CCC[C@@H]1c1nc(C)c(F)c(=O)[nH]1
",0.8861399999999999,0.89642715764,3.3628435781691666
"COc1ccc(F)c(NC(=O)NCC[C@H](O)C(C)C)c1
",2.3628,0.7513552315459999,2.492506045797976
"CCC[C@@H]1NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O
",0.84,0.8447686487299999,3.0515308330125634
"CC(=O)N[C@H](CC(=O)N1CCCC1)c1ccc(Cl)cc1
",2.5297,0.926030884421,2.320715294882225
"C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1
",4.4949,0.629161821054,2.798961050601936
"O=C(NCC[NH+]1CCCCC1)[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1
",1.8059,0.771376891367,3.5537818239372703
"O=C(Cc1ccccn1)[C@H]1CCO[C@]2(CCOC2)C1
",1.7789,0.837883618644,3.9472528726271454
"C[C@]1(C(=O)[O-])CCN(c2ccc([N+](=O)[O-])c(N)n2)C1
",-0.4617,0.600685908256,3.582929390009486
"Cc1ccc(Nc2ncnc(NCc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc1C
",4.0860400000000014,0.458094843491,2.364328684264507
"COc1ccc([C@@H]([NH2+]Cc2nc3c(C)cccc3[nH]2)C(C)C)cc1
",3.34062,0.717059402239,3.466578408846029
"N#CCS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C[C@H]1CCCO1
",-1.51082,0.720863855395,4.9626537828976325
"O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1
",-1.4872,0.667994695101,2.6243065646222075
"COC(=O)C1CC[NH+](CC(=O)NC(=O)NC(C)(C)C)CC1
",-0.9214,0.6168787433690001,3.7134452687838175
"CCS(=O)(=O)C[C@@H](C)N(C)Cc1cccn1C
",1.2801,0.780617424488,3.1782558066060687
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)c1cc(Cl)ccc1N
",0.8138,0.765594842194,4.628487871296088
"C[NH2+][C@H](C)c1cc(F)ccc1O[C@H]1CCS(=O)(=O)C1
",0.6458,0.9006266984970001,4.0243112133730445
"C[C@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc(Cl)cc1
",3.9534,0.8511421574150001,2.284358640790474
"CCCNC(=O)[C@H](CC)Oc1ccccc1OC
",2.3788,0.8095176704260001,2.245019112295889
"N#C[C@H]1CN(S(=O)(=O)c2cc(Cl)ccc2N)CCO1
",0.8352799999999999,0.829305715667,3.157223907935001
"CC(=O)N(c1ccc(C)c(C)c1)c1nc(C[NH+]2CC[C@H](C)[C@H](O)C2)cs1
",2.23014,0.865053275594,4.5095990928408405
"CS(=O)(=O)NCCNC(=O)c1cnn(-c2ccccc2)n1
",-0.4537,0.729828388453,2.2848577012665903
"CC(=O)c1ccc(SCC(=O)Nc2ccc3oc(C)nc3c2)c(F)c1
",4.20872,0.524661496496,2.2390802471656532
"CC[C@@H](C)NC(=O)NCc1ccc(F)cc1
",2.4234,0.8098457976860001,2.0814025952187407
"COC(=O)c1nc(-c2ccccc2)oc1NNC(C)=O
",1.5912,0.6555832853679999,2.405120465721108
"COCCN(CC(C)C)C(=O)CC1(O)CCCCC1
",2.2027,0.774264016614,2.542698055950554
"C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCSCC1
",3.7861,0.7678702491699999,2.654146886238749
"COc1ccc(F)c([C@@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)c1
",2.70788,0.90413491052,3.885435258425331
"CCc1nc(-c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)no1
",4.4529,0.683903492194,1.9798223967501996
"CN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C#N)cc1
",3.12428,0.827088079984,2.103972503144968
"Cc1c(Br)cccc1C(=O)NC[C@@H](CCO)c1ccccc1
",3.65352,0.802335466671,2.496041068304628
"Cn1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
",0.5109,0.704262774268,2.024796797155968
"CCOc1cc(CNC(=O)Cn2c(=O)[nH]c3ccccc32)ccn1
",1.4397,0.7244808295819999,2.2145505297425263
"Cc1[nH+]ccn1C[C@H](C)C[NH2+]Cc1cc[nH]c1
",0.33842,0.740459568247,5.503353326229303
"Cc1cc(=O)oc2cc(OCCOc3ccccc3)c([N+](=O)[O-])cc12
",3.46742,0.288582824452,2.149500423608929
"CCC1CCC(C(=O)c2cscc2C)CC1
",4.45562,0.677683457812,2.5551053984252565
"O=C(C[NH2+][C@@H]1CCc2ncnn2C1)NC1CC[NH+](C2CC2)CC1
",-2.5178,0.591745013962,5.308771202102147
"CC(=O)[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21
",3.2067,0.841797152585,3.4028137814437587
"Cc1[nH+]ccn1CCNC(=O)Nc1cccc(Cl)c1
",2.08572,0.888165196311,3.0653207383963132
"O=C([O-])CCOc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
",3.918,0.4717990228,2.6625347635975736
"Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)c2nnnn2-c2ccccc2)c1
",2.14932,0.754622906848,2.6959934279751216
"Cc1cc(CC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)no1
",2.01862,0.641939759976,2.3544695110329124
"C[C@H](C(=O)Nc1ccc2c(c1)COC2)c1ccc(Br)s1
",4.283,0.858670170461,2.988863400723752
"CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(-n2cccc2)nc1
",1.4689,0.942279251219,3.0562071042482213
"CCc1nn(C)cc1NC(=O)Nc1cccc(Cl)c1OCCOC
",3.3051,0.7362368769300001,2.5125131713838176
"CNC(=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1
",1.6418,0.842464429563,3.4732264977393466
"Cc1ccc([S@](=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1
",3.30796,0.866116964585,2.7676932500559808
"C1CSCCSCCS1
",2.1996,0.56242833743,3.497162926377725
"O=C(NCc1ccccc1F)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
",3.5474,0.8409121437829999,2.670027329613788
"O=C([O-])[C@H]1CS[C@@H](c2ccc(COc3c(Cl)cccc3Cl)o2)[NH2+]1
",1.5927,0.867773022602,4.399514764715852
"CC[C@H](C)C(=O)OCC(=O)Nc1ccc(C)cc1Cl
",3.1762200000000003,0.832448811336,2.304508575529848
"C[C@H](CCCO)NS(=O)(=O)c1cccc2cnccc12
",1.6741,0.856123995535,2.679886998178928
"Cn1c(C2CC2)nc2cc(NC(=O)[C@@H]3COc4ccccc43)ccc21
",3.5654,0.7778184670999999,2.8180177686344616
"CC(=O)N[C@@H](CC(=O)Nc1cccc(Cl)c1C)c1ccc(C)cc1
",4.16284,0.8219013569920001,2.325164546238048
"Cc1nc(C)c(C(=O)N[C@@H](CCc2ccccc2)c2ccccc2)o1
",4.39534,0.695999014413,2.5718889224806176
"CSc1nsc(NC(=O)CCc2ccc(OC(C)C)cc2)n1
",3.6185,0.7618508917479999,2.283829560660702
"COC(=O)c1cc(C[NH+]2C[C@H](O)[C@H](O)C2)oc1C
",-1.50508,0.606820039498,4.805850453230947
"O=C(c1ccccn1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)CC1
",1.8984,0.819561791719,2.9918236534489875
"CCSCCn1nnc(-c2ccccc2)n1
",2.0932,0.746088009666,2.273105922156841
"O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCCSc2ccccc21
",2.7452,0.747850755978,3.4990005989800914
"Cc1cccc(C[NH+]2CCC3(CC2)CC(=O)N(Cc2c(C)noc2C)C3)c1
",2.19746,0.902767818014,4.100946715075063
"COC(=O)CC[C@@H]1[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@@]1(C)C(=O)OC
",3.6425,0.581476864389,4.282339256327616
"O=C(Nc1ccc(Cl)cc1)Nc1cc(F)ccc1F
",4.2622,0.814237894629,1.5919987258176962
"CCCCC(=O)NCC1(O)CCCCCC1
",2.3781,0.708861450493,2.1291207830406407
"COc1cc(OC)c(CNC(=O)NC2(C)Cc3ccccc3C2)c(OC)c1
",3.0691,0.810255976452,2.5319209011092774
"CCN(C(=O)c1cc(C(C)C)nn1C)[C@@H](C)C(C)C
",3.0501,0.8109893715340001,3.130926268760988
"CN(CCOCC1CC1)C(=O)c1ccc(-c2ccccc2)n1C
",3.1907,0.725117194876,2.3407646250448386
"CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(F)c1
",4.5799,0.627462800377,2.1979460331939027
"CC(C)c1nnc(NC(=O)c2cc(F)ccc2O)s1
",2.7585,0.901743157357,2.1533841506251097
"CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(C)c2)cs1
",2.5253400000000004,0.905831412462,2.1860646730637487
"CCN1C[C@H](C(=O)N(C)CCc2cccs2)CC1=O
",1.6174,0.829200874378,2.8274045543567934
"C[C@H](CCc1ccccc1)NC(=O)Nc1ccc(OC(F)F)c(F)c1
",4.5699,0.733068843503,2.4271149664366605
"COc1ccc([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C2CCOCC2)cc1
",3.7786,0.673836760068,2.7729821100876433
"CCCC(=O)N[C@H]1CCCC[C@@H]1OCCC(C)C
",3.2766,0.7451878549269999,2.9426399325268324
"CCCNC(=O)c1ccccc1N/C=C1\C(=O)N(c2ccc(C)cc2C)C(=O)c2ccccc21
",5.08324,0.386673477578,2.301554169346094
"COc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(C)o1
",1.3849200000000002,0.73090575803,2.5852120746624236
"COC(=O)N1CCC[C@H](C(=O)N2CC[C@@H](Oc3cccc(Cl)c3)C2)C1
",2.7981,0.8197916971089999,2.9405976755392937
"CC[NH+](Cc1cc[nH]c1)Cc1cnn(C)c1
",0.3532,0.7649292231910001,4.544247532889765
"COc1ccccc1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",4.2781,0.7086983616150001,1.9748380184084944
"C/C=C(\C)C(=O)N(CC1CC[NH+](Cc2ccccc2F)CC1)C[C@H]1CCCO1
",2.5944,0.72571627964,4.085836961735868
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCOCC1
",0.70052,0.499646201744,2.106335662872489
"O=C(c1ccon1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
",0.0421,0.761509543642,3.5477976310150368
"CS(=O)(=O)N1CCC[C@@H]1C[NH2+][C@@H]1CC2(CCC2)Oc2ccccc21
",1.4203,0.901528595853,4.547292001353796
"O=C1NC(=O)[C@@H](CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)N1
",1.4296,0.8278288015240001,2.9288039744568883
"Cc1ccc(C(=O)C[C@H](c2ccco2)S(=O)(=O)c2ccccc2)cc1
",4.37602,0.5903623551730001,2.5543137870526635
"COc1ccc(NCC(=O)N2CCNC2=O)cc1
",0.6589,0.836786669868,2.0440914440914617
"O=C(Nc1nnc(-c2cccc(F)c2)o1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",3.0542,0.635835377335,2.716720236060217
"Cc1ncc(CN2CCC[C@H]2c2noc(C3CC3)n2)s1
",3.04902,0.85603344408,3.2251809352763128
"C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12
",3.61814,0.311521223292,3.3624268668327053
"COC(=O)c1ccc(NC(=O)C2CCN(C(=O)O)CC2)cc1
",1.8017,0.83599427648,1.7544055766066826
"CCOc1ccccc1-c1cccc(C(=O)Nc2cnccc2C)c1
",4.7080199999999985,0.703470231281,1.8669070054074108
"COc1cccc(/C(C)=C/C(=O)OCc2csc(-c3ccccn3)n2)c1
",4.3604,0.458891570682,2.3589439510021237
"Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1
",2.12114,0.928240807547,2.349854517551817
"CC(=O)N1N=C(c2cccc(O)c2)C[C@@H]1c1cccs1
",3.1513,0.908980088241,2.8030625910071514
"FC(F)(F)c1cccc(OCCCCCS)c1
",4.1843,0.575146195727,2.055167727503404
"O=C(CCCOc1cccnc1)Nc1cc(C(F)(F)F)ccc1O
",3.6037,0.606789034738,2.093853010649031
"[NH3+][C@@H](C(=O)[O-])C(C(F)(F)F)C(F)(F)F
",-0.9124,0.64786633461,4.7116354048632445
"C[C@@H](CCc1ccc(F)cc1)[NH2+][C@H]1CCOC1
",1.4991,0.8342246300149999,3.911129606428848
"CSCC[C@H](NC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1C
",2.74232,0.7344050756300001,2.62216541640265
"COCCN1C(N)=[NH+]C[C@H]1C[C@@H](C)c1ccccc1
",-0.0939,0.7760714631569999,3.9825604244184087
"C[C@H](CS(C)(=O)=O)C(=O)NNc1ccc(Cl)c(F)c1
",1.6029,0.817423387759,2.8821729375207994
"CN1CCN(C(=O)[C@@H]2SCCc3sccc32)Cc2ccccc21
",3.5571,0.771279073316,3.2182809609999663
"CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1
",4.6199,0.5669860021540001,2.168852004139069
"CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N[C@H]1CCCC[C@H]1C
",3.4669,0.880067289708,3.288896125662598
"O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CC(=O)N(c2ccccc2F)C1
",3.4741,0.516765455401,2.848750968347076
"Cc1nnc(-c2ccc(C(=O)NC[C@@H](C)Cc3cccs3)cc2)o1
",3.71512,0.720992739397,2.6930569451434905
"CC/C(=N\CCCO)C1C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1O
",2.6127,0.605184924677,3.529555455328957
"Cn1cc(CN[C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cn1
",1.85,0.907672024609,3.2616217911522494
"Cc1ccc(Cn2nc(C)c(C[NH2+]C(C)C)c2Cl)cc1
",2.6734400000000003,0.8996327087549999,2.9785616695173123
"COc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1
",1.3867,0.73806171669,2.0774941048482773
"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1nc[nH]n1
",1.9953,0.8659963102420001,4.060410490907556
"CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",1.71578,0.470807236809,2.368015631781038
"CC(C)C[C@H](CNC(=O)NC[C@H]1CCC(=O)N1)C(=O)[O-]
",-1.0236,0.583564458759,3.7233118916699457
"COc1ccc(S[C@H](C)C(=O)Nc2cc(Cl)c(N)c(Cl)c2)cc1
",4.7035,0.564398063982,2.463849437299785
"[NH3+][C@@H](Cc1nccn1C(F)F)c1ccccc1
",1.8039,0.873083389023,3.542842729682992
"C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCC[C@@H]1c1ccsc1
",2.2574,0.912115986778,4.863735934128195
"C[C@H](Cc1ccsc1)Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
",2.9792,0.762843722842,3.4390156804316536
"C[C@H]1CN(C(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2O1
",3.9483,0.6686102814399999,2.855139153538321
"COc1ccc(F)cc1[C@H](C)NC(=O)N(C)C[C@@H](C)O
",1.9175,0.873217794367,2.8883278084575585
"Cc1ccc([C@@H](C)[NH2+]CC2(C)COC2)cc1F
",1.79502,0.8560961164309999,3.938469987208075
"C=C1C=C([O-])N2C(=NC(N3CCc4ccccc43)=N[C@@H]2c2cccc(O)c2)N1
",1.7997,0.8028434832119999,3.754854205325612
"COc1ccc(Cl)cc1NCC(=O)N1CCN(c2ccccc2)CC1
",3.1093,0.879159530045,1.8546550823304884
"C=CCN(C(=O)CNc1ccc2c(c1)OCCO2)c1ccccc1
",3.0889,0.819537794911,2.245256540253754
"O=C1C(=O)/C(=C/c2ccccc2)CCC/C1=C/c1ccccc1
",4.4757,0.445389211524,2.194179956670734
"Cn1c(SCC(=O)NC2CCOCC2)nnc1-c1ccc(Cl)cc1
",2.5228,0.822078842381,2.1708669177023925
"C#CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
",0.8442,0.7645051045550001,2.7129044168152325
"NC1=CC(=O)N[C@H](SCc2nc3ccccc3[nH]2)N1c1ccccc1
",2.5162,0.6713199341689999,3.355983601089678
"Cc1nnc(-c2ccc(C(=O)NNc3ccc(F)cc3)cc2)o1
",2.94102,0.717454398809,2.0149145981486587
"CC(C)(C)NS(=O)(=O)c1ccc(Br)cc1
",2.5259,0.908717639419,1.8488609294548048
"COCc1ccc(CNC(=O)N[C@@H](C)CO)cc1
",1.013,0.717340512219,2.310035112295889
"Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1
",4.05532,0.475364866355,2.4736837388852013
"[NH3+]C1CCN([C@@H]2CCOC3(CCC3)C2)CC1
",0.7944,0.728394065547,4.4035338814010965
"O=C(CN1CCCCCC1=O)NCCCn1cc[nH+]c1
",0.2111,0.775204606348,3.2796669890253893
"CCS[C@@H](/C([O-])=N/S(=O)(=O)C1CCCC1)C(C)C
",1.7953,0.556596348812,4.088109843065118
"Cc1cc(F)cc(C(=O)Nc2cc[nH]n2)c1
",2.1095200000000003,0.815425425192,2.6174777061175623
"CC[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1
",1.2165,0.826564078134,3.865766009449908
"CCCN(C/C(N)=N/O)C[C@@H]1COc2ccccc21
",1.621,0.35702650657799995,3.1691597067515684
"CC(C)OC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1
",3.5482,0.658785769678,1.9834144343000053
"CC(C)[NH+]1CCC[C@@](C[NH3+])(N2C[C@@H](C)[C@@H](C)C2)CC1
",0.0321,0.766017754956,5.862871020534151
"O=C([O-])[C@@H]1CS[C@H](c2ncc(-c3ccccc3)s2)N1
",1.2636,0.932913282683,3.79421655495454
"Cc1ccc(C)c(C(=O)c2ccccc2C(=O)NCCNC(=O)c2ccco2)c1
",3.28724,0.470461584722,2.1007863098889548
"O=C(c1cnns1)N1CCC[C@@H]1c1cccc(Br)c1
",3.2779,0.830035991567,2.902679846611708
"Cn1c(N2CCN(C(=O)C3CCCC3)CC2)nc2sc3c(c2c1=O)CCCC3
",2.7126,0.774150649011,2.478253698508817
"CC(=O)Nc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
",2.1472,0.882034353633,2.019607904841965
"Cc1cc(C(=O)N(C)CCS(C)(=O)=O)c(C)n1-c1cccc(Cl)c1
",2.8641400000000004,0.8087359327660001,2.327656361682326
"C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)N1c2ccccc2C[C@H]1C
",2.6132,0.751351454498,2.815478052572523
"O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(-c3ccco3)nn2)CC1
",3.04,0.635378587777,2.324337929278048
"Cc1ccc(CCC(=O)NCC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1
",1.81832,0.747100744994,2.7682266945432765
"O=[S@](c1ncc(F)cn1)[C@@H]1CC[NH2+]C1
",-0.941,0.680996149401,5.303591169150133
"CN(C[C@H]1N=NC2=C1CCCC2)C(=O)[C@@H]1CC(Cc2ccccc2)=NO1
",3.4949,0.7956970509729999,3.8937336154317768
"Cc1noc(C)c1[C@@H](C)C(=O)N1[C@@H](C)C[C@H]2CCCC[C@@H]21
",3.5745400000000003,0.815681820528,3.8279630959319104
"COc1ccc(/C(C)=N/NC(=O)C(C)(C)C)cc1OC
",2.5901,0.678221054522,2.1003921379168364
"O=C(Cc1ccccc1F)N[C@H](c1ccccc1)c1ccccn1
",3.669,0.7582023304950001,2.3380059847994854
"COCCOc1ncccc1C(=O)NCc1cc(C#N)ccc1F
",2.04758,0.789639871433,2.2226880076099285
"COc1ccc(OC(C)C)c(NC(=O)c2nc(C)c(C)[nH]c2=O)c1
",2.4348400000000003,0.877345800629,2.3043601412681247
"C[C@H]1CCC[C@@H](N(C)C(=O)N[C@@H](C)[C@@H]2CCCO2)C1
",2.774,0.849910264025,3.6229868014875968
"CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1CCc2ccccc21
",2.8844,0.917976154314,2.952884147143632
"Cc1n[nH]c(C)c1CCOC(=O)Cn1cnc2c(cnn2C)c1=O
",0.25584,0.6883786818950001,2.6775841243114886
"COc1cc(C)c(NC(=O)NCC[C@H](O)c2ccccc2)cc1OC
",3.25742,0.708426931655,2.372133867535561
"Cc1ccc(NC(=O)NCC[NH+](C)C2CCCC2)cc1S(C)(=O)=O
",0.97732,0.72257488482,3.6780785322520337
"CCOC[C@@H]1CCN(C(=O)C[C@H](NC(C)=O)c2ccc(F)cc2F)C1
",2.4171,0.818150397878,3.095926819634636
"C=CCNC(=O)NCc1ccc(OC)c(C)c1
",1.98882,0.7694147791249999,1.9504642905148604
"Cc1ccc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
",3.29324,0.701444080244,2.373099879347748
"COc1cccc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)n1
",3.3786,0.822065910249,2.6211557099191687
"COC(=O)c1ccc2c(c1)s/c(=N\C(=O)COc1ccccc1)n2C
",2.5327,0.6726535347660001,2.2110026987985267
"C[C@H]1CN(S(=O)(=O)NC[C@@H]2CCOC2)C[C@@H](C)O1
",-0.0335,0.8068165962980001,3.5490443370614004
"C[C@H]1CN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)C[C@@H](C)O1
",3.7509,0.7720503934790001,3.0172148830590477
"O=C(Nc1ccc(F)cc1F)C1=C(NC[C@@H]2CCCO2)c2ccccc2S1(=O)=O
",2.8280000000000003,0.7719384692419999,3.0990494183317674
"COc1c(CN(CCc2ccccc2)[C@@H]2CCOC2)c(C)nn1C
",2.57072,0.780844730463,2.9610743364478385
"C[NH+]1C[C@H]2[C@@H](c3ccc(-n4ccnc4)cc3)N[C@](CO)(c3ccccc3)[C@H]2C1
",1.1651,0.64968611228,4.769861621178854
"Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2cccc[nH+]2)cc1
",3.95382,0.630356021689,3.9021935438689503
"Cc1cccnc1CSc1nnc(C)n1Cc1ccccc1
",3.63054,0.657500803552,2.1099312898790643
"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCCC1
",2.4004,0.704027238901,3.0751842404777685
"Cc1c(C(=O)N2CCC(O)(C(F)(F)F)CC2)oc2ccc(Cl)cc12
",3.92402,0.8090936444679999,2.631031383871676
"N#Cc1cccc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)c1
",1.29448,0.729616183341,3.3571249820882976
"Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)n1C
",2.4752400000000003,0.781866902039,2.4825328239469826
"Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1C
",3.4225,0.570870594039,2.509911975824036
"Cc1ccc([C@H]2COCCN2C(=O)[C@H]2C[C@@H]2c2cccnc2)o1
",2.68662,0.8704956356569999,3.5559082569480283
"Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3OCC(=O)N(C)C)CC2)o1
",0.59592,0.804335411707,3.3147660646237127
"CCNC(=O)C[C@@H](C[NH3+])N(C)CC
",-0.9252,0.593565567464,3.8359862598422114
"Cc1csc(=O)n1CCC(=O)NC[C@@H]1CCC(C)(C)c2ccccc21
",3.57972,0.8662358726970001,3.0761811202828153
"C#C[C@H](CO)[NH2+]Cc1ccccc1
",-0.2559,0.630285351391,4.077665482050845
"C[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1Cc1ccccc1Cl
",2.4518,0.8415249901890001,2.953431068296944
"COc1ccc(-n2ncc(C(=O)NCC(C)(C)[NH+]3C[C@@H](C)C[C@@H](C)C3)c2C(F)(F)F)nn1
",1.7589,0.698604116163,4.558517486356671
"COc1ccc(OCCN(C)C(=O)Nn2cnc3ccccc32)cc1
",2.7192,0.7454573887279999,2.2345435438689503
"Cc1c(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)oc2c(Cl)cccc12
",2.65372,0.838715848726,2.9821156588753457
"CCCN(Cc1[nH+]ccn1C)C(=O)[C@@]12C[NH2+]C[C@@H]1CN(S(C)(=O)=O)C2
",-1.9674,0.667838261432,5.461289361440659
"CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
",2.1046,0.6679601791399999,2.131471004482428
"CCONC(=O)C1CCCCC1
",1.6344,0.660945773456,2.116427081769828
"Cc1ccc(-n2c(SCC(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
",3.84472,0.13865413652699998,2.2695268497584653
"COc1ccc([C@@](C)(O)CNc2cc(C(C)C)nc3ccnn23)cc1
",3.1809,0.7105604549310001,3.075322658744353
"CC[C@@H]1CN([C@]2(C[NH3+])CSCCC2(C)C)CC[NH+]1C
",-0.2609,0.775742998068,6.115834375304062
"O=C(c1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",3.9038,0.5625272812,2.043518969783932
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)C(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.57782,0.779218315712,3.9448347640578083
"Cc1cc2c(cc1C)C(=O)[C@@H](c1ccccc1)/C(=N/CCC[NH3+])C2=O
",2.53924,0.8704949317399999,3.5339606807223736
"Cc1ccccc1NC(=O)COc1cccc(C=O)c1
",2.82502,0.843338676075,1.6850267265655283
"O=C1CCCc2cc(C(=O)Cn3cccc(C(F)(F)F)c3=O)ccc2N1
",3.0248,0.842316344404,2.476021797155969
"Cc1ccc2c(c1)C(=O)C[C@@H](c1cccc(O)c1)O2
",3.40712,0.830864427069,2.5865597067515687
"CCc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1
",3.3686199999999995,0.679605083134,2.572812223962865
"Cc1ccc2c(c1)[C@H]([NH2+]C1CCC(N3C(=O)CCC3=O)CC1)CCCO2
",2.23232,0.8461583945160001,3.8263657911522495
"CCn1c(CC(=O)CC(C)(C)C)nc2ccccc21
",3.604,0.818248344799,2.262308115122151
"Cc1ccc(CN2C[C@@H](C(=O)N(C)C3CC[NH+](C(C)C)CC3)CC2=O)cc1
",1.2576200000000002,0.855673094844,3.750371186603535
"C[C@H](c1ncc(-c2cccc(Br)c2)cn1)N1CC[NH2+]CC1
",1.8461,0.927015010618,3.8495482045923866
"O=[N+]([O-])c1cc(CN2CCC[C@@H]2Cc2ccccc2Cl)cs1
",4.5168,0.569468553177,2.8639187357984235
"O=C(Cc1ccccc1)Nc1ccccc1-c1nc(-c2ccccc2)no1
",4.5848,0.543561841208,1.817055000299561
"C/C(=N\NC(=O)COc1ccccc1C)c1ccco1
",2.50722,0.670723795942,2.0497587103711954
"COc1ccc(-c2nc3c(s2)CN(S(=O)(=O)c2ccc(Br)cc2)CC3)cc1
",4.3282,0.551853189935,2.242102185614243
"Fc1ccc(C[C@H](Cl)Cc2[nH]cc[nH+]2)cc1F
",2.4996,0.815191248514,4.167105229682991
"CC[NH+](CC)[C@H](CNC(=O)NC1CC[NH+](C)CC1)c1ccccc1Cl
",0.2821,0.561823894237,4.6657611202828155
"CC(=O)Nc1ccc(CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
",3.839,0.776195376024,4.511902732474437
"CCOCCN(C)C(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.4906,0.7200489685079999,4.123522976513535
"c1ccc(Cn2cccn2)c(CN2CCO[C@@]3(C[NH2+]CCOC3)C2)c1
",0.096,0.878330619244,4.290310916476898
"Cc1ccc(C[NH+]2CCC[C@@H](CNC(=O)C(C)C)C2)o1
",1.15512,0.860079137377,4.3643707744538265
"Cc1c(OCC#N)ccc2c1O/C(=C\c1c(Cl)cccc1Cl)C2=O
",4.8204,0.7043489331280001,2.6191264894090764
"Cc1cccc(C2=CCN(C(=O)C(=O)Nc3ccc(C#N)cc3)CC2)c1
",3.1211,0.83895189252,2.335033439567612
"NC(=S)[C@H]1CN(Cc2ccc(O)cc2)CCO1
",0.8791,0.79411774486,2.7983465758368378
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccccc2OC(F)F)cc1
",3.1485,0.793121103091,2.7564612677951725
"Cn1c(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc2occc21
",2.8684,0.729962740731,2.2136839284843344
"O=c1nc(N/N=C/c2ccccc2F)cn[nH]1
",0.75,0.61514723008,2.587888245890792
"Cc1cccc(C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)n1
",2.22882,0.7812790232610001,4.062725084938615
"O=C(CCC1CCCC1)NC[C@]1(O)CCOc2ccccc21
",2.7433,0.8745087972460001,2.919814889644577
"COc1cccc(CN(C(C)=O)c2c(-c3ccc(F)cc3)nc3ccccn23)c1OC
",4.7107,0.434090132055,2.4710196126933064
"c1csc(CNc2nc3nonc3nc2N2CCC[NH+](Cc3cccs3)CC2)c1
",2.0431,0.488430486939,4.217409902254908
"O=C1CN(C(=O)CSc2ncccc2Cl)CCN1
",0.7855,0.8478600613449999,2.3584670097023217
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](SC2CCOCC2)C1
",-0.867,0.7468375965199999,5.095330626837011
"C=CCCO[C@H](C)C(=O)N1CCN(C)c2ccc(F)cc21
",2.5897,0.615950439618,3.0495604844549757
"CO[C@H](C)c1nc(CN(C)C(=O)Nc2ccc(C)cc2Cl)cs1
",4.47622,0.824521589412,2.9367747120250614
"CC(C)=NNC(=O)CSc1nc2ccccc2o1
",2.4319,0.5223004808839999,2.3278235707882957
"CCOC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1
",1.7417,0.774495851699,2.339546804603581
"O=C(Nc1nc2c(s1)CN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])CC2)C1CC1
",3.2517,0.609266429145,2.4206945772226365
"CC[C@@H](C)c1nc(Cl)nn1-c1ccc(OC)cc1
",3.4428,0.83227625478,2.8100723430651198
"Cn1c(-c2ccccc2)cnc1SCC(=O)NCCc1ccccc1
",3.5381,0.646903040843,1.953630161361048
"O=C(CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21)N1CCCC1
",3.7888,0.754875267851,2.0832029712450364
"C[C@H](CCc1ccccc1)NC(=O)NC[C@H]1COc2ccccc2O1
",3.1469,0.837576576602,2.764418284334321
"O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1
",3.7075,0.500273810496,2.4289070503608983
"O=C1N[C@@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
",3.6445,0.507990691152,3.741905970905401
"O=C(N[C@@H]1CC=CCC1)[C@H]1SCCc2sccc21
",3.3034,0.826933616316,3.908739485502158
"COc1ccccc1-c1csc(NC(=O)c2ccc3nc(C)c(C)nc3c2)n1
",4.6310400000000005,0.525297232884,2.150527160047277
"Cc1ccc(C[C@H](C(=O)[O-])[C@@H]2CCCC[C@@H]2O)cc1
",1.45472,0.901126252076,3.5126765657696195
"CC[NH+](C[C@@H](C)C(=O)[O-])[C@@H](C)c1ccoc1
",-0.3686,0.744733470336,5.33089200538025
"CSc1ncc(Cl)c(C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)n1
",3.3724,0.433269749726,2.8009456580961167
"C[NH+](C)[C@@H]1CC[C@@H]([NH2+]CC2(CN3CCOCC3)CCCCC2)C1
",-0.1019,0.736966865017,4.948723967224022
"C[NH+](Cc1ccc(CO)o1)C[C@@H]1CCN(Cc2ccccc2)C1
",1.3087,0.81846747488,3.771375172734929
"Cc1nc(S[C@@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)NCc1cccnc1
",3.18552,0.467719997254,2.874270807889713
"Nc1nc(COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)nc(Nc2ccc(Cl)cc2)n1
",3.2894,0.701205663335,4.128629686669653
"CC[C@H]1CN(CC(=O)NCc2ccccn2)c2ccccc2O1
",2.3754,0.921521996236,2.640865346763455
"Cn1ccc(C(=O)N2CC[C@H](c3cc(CCO)[nH]n3)C2)n1
",0.3077,0.867306919508,3.248983614428451
"Fc1cccc(CSCCn2cc[nH+]c2)c1
",2.3747,0.7310542206559999,3.5219759712566785
"COc1ccc([C@H](O)[C@H](C)NC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)cc1
",3.3152,0.815175041425,3.3398494954673796
"Cc1cc(F)c([C@@](C)(CO)Nc2cccc(Br)c2)cc1F
",4.35532,0.817663905168,2.962702966655172
"CC[NH2+][C@H](C)c1ccc(O[C@@H](C)C(N)=O)cc1
",0.5835,0.774169150261,3.758448854261761
"CN1C(=O)N(CCOc2ccc(S(=O)(=O)N(C)C)cc2)C(=O)C12CCCCC2
",1.9126,0.6740906702789999,2.862163762435168
"CCC[NH+]1CCCN(CC2=Cc3ccccc3OC2)CC1
",1.463,0.911873040621,4.1439858973068615
"CCc1nc(COc2ccc(F)cc2[C@@H](C)O)no1
",2.4034,0.899798737466,2.7464698664032383
"O=C(Nc1cc(F)ccc1SCC(F)F)NC1CCC(O)CC1
",3.6079,0.6945489051639999,2.550193859512296
"O=C(Cn1ccc2cc(Cl)ccc21)NC1CCCC1
",3.3535,0.89927868418,2.003700691776265
"Cc1ccccc1C(=O)NCCC(=O)N1CCSC2(CCCCC2)C1
",3.39322,0.877617898222,3.0319119994036936
"CCc1nc2c(s1)[C@@H]([NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1)CCC2
",0.9278,0.876771307807,4.418051546103809
"Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CC5)n4)ccc3C)CC2)c1
",3.66524,0.555274417722,2.520000323192246
"COc1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-]
",2.6209,0.651954783636,1.6848561115291891
"CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)C3=CN=N[C@@H]3C)C2)CC1
",0.0726,0.8038533376420001,4.9030520634049495
"COc1ccc(CN(C)C(=O)NCCc2ccccc2F)cc1
",3.2184,0.8752152332969999,1.8138353942756105
"COc1cc(OC)c(NC(=O)N(C)Cc2ccc(F)cc2)cc1Cl
",4.1602,0.8445757720300001,1.9382719648291804
"O=C(NC[C@@H](O)C[NH+]1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1
",2.0131,0.446005740738,3.8022787865188152
"CC1CCN(C(=O)N[C@]2(C(=O)[O-])CCSC2)CC1
",0.0535,0.7916004416210001,3.5659144969112733
"CCn1ccc(CNc2ccccc2OC)n1
",2.5237,0.857741198141,1.997041778072896
"CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2OC)cc1
",4.08708,0.581446975275,2.1293354957861066
"COc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)c(OC)c1
",3.97262,0.698963922338,3.0685011925050985
"Cc1ccc(C)c(NC(=O)C(=O)N[C@H](C[S@@](C)=O)c2ccccc2)c1
",2.4779400000000003,0.8058361618000001,2.9874472209724274
"Cc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(F)cc1
",3.50964,0.486375944686,2.341894852763829
"CCN(CC)C(=O)Cn1c([C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)nc2ccccc21
",3.9818,0.562780570582,3.122318622724728
"CCC[C@@H](N[C@H]1CCCN(c2ccn(C)n2)C1=O)c1ccccc1
",3.0465,0.8773861172799998,3.232011397481457
"COC(=O)c1ccc(NC(=O)CSc2nc([O-])cc(=O)[nH]2)cc1
",0.3609,0.469612881457,2.521722705666141
"CCc1ccc(-c2ccc(=O)n(CCC(=O)NCc3cc(F)cc(F)c3)n2)cc1
",3.4574,0.6499737567589999,2.178689499382388
"O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]1CC=CC[C@H]1C(=O)N1CCOCC1
",2.737,0.440414423698,3.2126363631097803
"CCOc1ccc(-c2ccc(O)c(F)c2)c(C)c1
",3.90542,0.860025669818,1.8212326567611448
"CCC[C@@H]1C[NH2+]CC[C@@H]1c1ccc(Cl)cc1
",2.807,0.8288950225120001,4.00937656716753
"Cc1noc(CCNC(=O)C(=O)Nc2ccc(OC(C)C)c(Cl)c2)n1
",2.11602,0.7611745727779999,2.2881408682836675
"NC(=[NH2+])N/N=C1/C(=O)C(c2ccccc2)(c2ccccc2)c2ccccc21
",0.9712,0.376632839912,2.8859762576960097
"CCc1noc(CC)c1CNC(=O)COc1ccccc1Cl
",3.148,0.838525233695,2.369233530884028
"Cc1cccc2nc(CSc3nncn3-c3cccc(Cl)c3)cn12
",4.16912,0.495332754766,2.4849453314625443
"O=C(c1cccc(Br)n1)N1CCC[C@@H]2CCCC[C@@H]21
",3.6389,0.720099690608,2.9849944570524425
"COc1cc(CNC(=O)c2ccc(-c3ccco3)nc2C)ccc1O
",3.29422,0.732693607164,2.150210282763858
"Cc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
",2.00202,0.824840882609,3.364132727287278
"CCN(Cc1cccc(C)n1)C1CC[NH2+]CC1
",0.93772,0.853150469199,3.566090757664732
"COc1ccc(-c2cccc(-n3cncc3C(=O)NCc3c(F)cccc3F)c2)cc1OC
",4.7647,0.422242151599,2.3591125674930438
"CC(C)(C)[C@H](C#N)c1ccccc1
",3.3398800000000004,0.626864910262,2.72883732642269
"COc1ccc([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c(OC)c1
",2.9687,0.67899346719,2.952603795038458
"CC[C@@H]1CN(C(=O)NCc2[nH+]ccn2C)CC[C@H]1c1ccccc1
",2.5645,0.919762130094,3.9820555446386496
"CC[NH2+][C@@H](c1ccsc1)[C@H]1CCCc2cccnc21
",2.8876,0.904416262966,4.184994307202292
"O=C(NCCOc1ccc([N+](=O)[O-])cc1)[C@H]1CCCN1C(=O)c1ccco1
",1.9876,0.453176868656,2.5879936681220155
"CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c(C)n(C)c1C
",3.81986,0.595220752609,2.43198711281385
"CC[C@H](NC(=O)CNC(=O)C1CCCC1)c1cccc(Cl)c1
",3.2137,0.83167487339,2.3694648896445774
"C=CCS(=O)(=O)N(C)C[C@@H](C)C(=O)OC
",0.2431,0.500434812996,3.3322612909378506
"Cc1cc(Br)c(NC(=O)Cn2cc(Br)cn2)c(Br)c1
",4.1177199999999985,0.733841881257,2.3896554524002567
"CN(C(=O)C1(c2ccc(F)cc2F)CCOCC1)c1ccccc1
",3.676,0.835340660092,2.4215981886054045
"O=C(Cc1cccc([N+](=O)[O-])c1)NCC1([O-])CCC1
",0.5365,0.6311965580250001,2.6863918429328013
"C[C@H](CCCO)NC(=O)N[C@H](C)c1nc(C2CCCC2)no1
",2.2484,0.718555429753,3.2502267322080263
"C[C@@H](NC(=O)NCc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2
",4.0992,0.671756301555,2.6254481174701354
"CC[C@H]1CCCCN1C(=O)CSc1[nH]nc(C)c1[N+](=O)[O-]
",2.50952,0.5114655008,3.326094436709617
"COc1cccc([C@H]2[C@@H](C(=O)Nc3nncs3)CC(=O)N2C)c1
",1.7048,0.928408660193,3.2123668357217685
"C[C@@H](N[C@H](C)c1ccc2ccccc2n1)C(=O)Nc1ccccc1
",3.9126,0.724525683672,2.6574622336018603
"Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC4)cc3N2)cc1
",4.08782,0.8245776994130001,3.604400533150266
"O=C(NCCCOC[C@@H]1CCCO1)[C@H]1CC=CCC1
",2.0446,0.56968649476,3.1304984280814114
"Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O[C@@H](C)[C@H]1CCOC1
",3.62032,0.84499795116,3.370017013236561
"CCCn1nc(C(=O)NCCN2C(=O)CSC2=O)ccc1=O
",0.0785,0.8165857913719999,2.476534706493186
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)c1ccc(C(=O)N(C)C)cc1
",0.6774,0.7898828748919999,3.3171220368314023
"CC(C)[C@H]1C[C@H](NC=O)c2c(cccc2[N+](=O)[O-])N1
",2.2221,0.496635438964,3.773384290296121
"CCOc1ccc2c(c1)[C@H](NCc1nncn1C1CC1)CCO2
",2.6251,0.8851030302249999,3.0116198817806783
"C[C@@H](NC(=O)N[C@@H]1CCCC1(C)C)c1ccc(S(=O)(=O)N(C)C)cc1
",2.8758,0.833303409785,3.1201934097609283
"COC(=O)/C(=N\Nc1ccccc1N)C(C)=O
",0.7987,0.268811532663,2.4200953443823625
"Cc1n[nH]c([C@@H]2CN(C(=O)CCCc3nc(C)no3)CCO2)n1
",0.72734,0.8789736638519999,3.475435850886199
"O=C(N[C@@H](c1ccccc1)C1CC1)N1CCC(OCc2ccccc2F)CC1
",4.6676,0.7539890500040001,2.655876427547833
"CCNC(=O)C[NH+]1CCCC[C@H]1CN1CCOCC1
",-1.1079,0.701122062164,4.3765832682412515
"Cc1ccc(NC(=O)NC(=O)C[NH+](C)Cc2cnn(C)c2)cc1C
",0.39994,0.7583913583849999,3.5865953154688173
"COC(=O)c1c(NC(=O)[C@H](C)[n+]2cc(Cl)n(C)c2)sc(C)c1C
",2.63064,0.6740207070600001,3.5663777745363205
"COc1ccc([C@H](C)NC(=O)c2cc(-c3ccncc3)c3cnccc3n2)cc1
",4.1914,0.5362399368240001,2.7112998605724528
"CC(=O)OC1=C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)CC(C)(C)C1
",5.0121,0.616678670425,3.472464720918337
"O=C([O-])c1cccc(S(=O)(=O)NC[C@@H]2CCOC2)c1
",-0.6351,0.809038824387,3.0523523047196384
"CC(C)Cc1ncc2c(n1)CN(C(=O)Cc1cccc3ccccc13)C2
",3.9132,0.6961043935850001,2.393952566386737
"CCCCNC(=O)[C@@H](C#N)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
",2.55568,0.5674547747640001,3.063529682947838
"Cc1csc(CCCNC(=O)N[C@@H]2CC=CCC2)n1
",2.79202,0.639076736762,3.01767844801031
"CCS[C@@H]1CCCC[C@@H]1NC(=O)NCc1cccc(NC(C)=O)c1
",3.5085,0.719204815009,3.0320719621086454
"C[C@H](NC(=O)C1(c2ccccc2)CC1)c1cccc(Cl)c1
",4.249,0.861959006122,2.3534963654062864
"CNC(=O)Nc1cccc(NC(=O)CSc2ccncc2)c1
",2.5637,0.738783521896,2.000343137406537
"CC(C)C(=O)NC1CCN(c2nccc(C(F)(F)F)c2I)CC1
",3.446,0.716296897881,2.657516696050756
"Cc1cc(F)cc(N[C@H](C(=O)[O-])c2cc(Br)cs2)c1
",2.86122,0.921921377426,3.3944857422545267
"COc1ccc(C[NH+]2CCN([C@H](C)C(=O)NC3CCCCC3)CC2)cc1F
",1.3722,0.794542754233,3.636760701089049
"C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)C(F)(F)F
",-0.7037,0.686191893113,4.25712444342171
"C[C@H]1CCC[C@@H]([NH2+]Cc2ccc(C(=O)[O-])cn2)C1
",0.0872,0.842746250804,4.612889199495159
"C[C@@H](NC(=O)C1CCC1)c1ccc(F)cc1
",2.803,0.829776770781,2.0374914064075504
"Nn1c(COc2ccccc2)nc2ccccc2c1=O
",1.6893,0.738924893379,1.8665356892906413
"N#CN(Cc1ncc(-c2cccc(Cl)c2)o1)c1ccccc1
",4.48268,0.5034765771399999,2.5176594148790645
"O=C(NCCCn1cccn1)NCCN1CCOCC1
",-0.0954,0.706021320718,2.219697542457931
"CC(C)CS(=O)(=O)CC(=O)NC1CCC([NH+]2CCCCC2)CC1
",0.5534,0.753191650662,3.8475676575892175
"N#Cc1c(/N=C\c2cc([N+](=O)[O-])ccc2[O-])sc2c1CCCC2
",3.23098,0.482785247443,3.1877232049264963
"CC[NH+](CC)Cc1ccccc1CNC(=O)N[C@H]1CCCn2c(C)nnc21
",1.34552,0.695099398582,3.831689372417721
"C[C@H]1CCC[NH+](Cc2ccc(CNC(=O)Cc3ccon3)cc2)C1
",1.3483,0.85062885249,4.153121794041418
"CCCC(=O)Nc1ccc(CNc2cccc(F)n2)cc1
",3.5714,0.7790755656399999,1.9559374665860148
"Cc1cccc(N2CCC(NC(=O)c3ccc(O)c(Cl)c3)CC2)[nH+]1
",2.56692,0.8952489142919999,3.0423701343067617
"COCc1cccc(C[NH2+][C@H](C)[C@H](C)C(=O)[O-])c1
",-0.3291,0.747186308747,4.262612202542532
"CO[C@H]1CCC[C@H](Oc2ccc(C#N)c(N)c2)C1
",2.47688,0.831115004505,3.2001932718933483
"O=C(Nc1ccc(Cl)cn1)c1ccccc1[N+](=O)[O-]
",2.8955,0.684645633481,1.8619726009991189
"Cc1c(C[S@@](C)=O)cccc1NC(=O)C1CCC(c2ccccc2)CC1
",4.78602,0.787542722217,2.702840044790504
"Cc1ccccc1C[C@@H](C)NC(=O)CSc1nncn1-c1ccccc1
",3.41522,0.6379019401730001,2.56500702192148
"C[C@H]1CCN(C(=O)c2cc(F)ccc2O)C[C@@H]1O
",1.3742,0.802917920337,2.8854426578015566
"CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1
",3.65474,0.582697225266,3.9302847468003694
"CCOc1cccc(CNC(=O)C(=O)Nc2ccc(F)cc2F)c1
",2.6184,0.823674569926,1.8705083493401895
"C[C@@H](C[C@@H]1CCC[NH2+]1)Nc1ccc(OC(F)(F)F)cc1
",2.5015,0.8727522259810001,4.073099620607674
"C[C@H](NC[C@H](O)COc1ccccc1Br)c1nccs1
",2.9961,0.791816935932,3.025310407189512
"O=C(CC1CCOCC1)NC[C@@H]1CCCN(c2ncccn2)C1
",1.6259,0.901186586654,2.8065957850696623
"CC(C)N1CCC(=NNC(=O)c2ccncc2)CC1
",1.6716,0.847958482889,2.3873463794219525
"CCc1oc2ccccc2c1CN1CC[S@@](=O)C(C)(C)C1
",3.3381,0.8558629357719999,3.51012661312467
"CC(C)(C)Oc1cc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)ccn1
",4.17088,0.785690936869,3.4083353509640317
"Cc1cc(O)cc(O)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
",2.56022,0.43237096955,2.4783231755049204
"C[C@@H]1c2cccn2CC[NH+]1CCC(=O)Nc1ccccc1
",1.4764,0.8853427715350001,3.9498390021247154
"C[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
",3.2513,0.7862442933930001,2.9645991755694516
"CCn1c(-c2ccccc2)nn(C[NH+]2CCC[C@@H](C)C2)c1=S
",2.3732900000000003,0.8773557960289999,4.2147242153700235
"Cc1ccc2ncc(-c3nc(-c4cnn(C)c4)no3)n2c1
",2.09322,0.564135376701,2.668529622954237
"COc1cc([C@H]2[C@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2CC2N=CC=N2)ccc1F
",1.8269,0.8584488189689999,5.648624660578477
"Cc1cccnc1C[C@@H](NCc1ncccc1F)C(F)(F)F
",3.18732,0.849018852266,3.108952783717717
"Cc1onc(-c2ccccc2)c1C(=O)NCCCCN1CCOCC1
",2.49222,0.781696032428,2.0940111940270114
"C[C@@H](C(=O)NCC1CC[NH+](CCN(C)C)CC1)c1ccc2ccccc2c1
",1.916,0.788084861716,3.74754971207806
"C[C@H](C#N)[C@@]1(O)CCCC1(C)C
",2.08728,0.652220507468,4.130704986056898
"CCCOc1ccc(NC(=S)Nc2ccccc2)cc1
",4.2843,0.770666480848,1.5596858219166359
"Nc1c(NCCN2CCOCC2)ncnc1-n1nnc2ccccc21
",0.5368,0.706418574691,2.473487826613232
"CC(=O)NCCc1ccc([C@@H](C)NC[C@@H]2CN3CCCC[C@@H]3CO2)cc1
",2.2691,0.7857812772730001,3.2920085543793007
"C[NH2+][C@H]1CC[C@@H](C[C@@H]2Cc3ccccc3S2)C1
",2.4554,0.868655663128,4.638236415986965
"C[C@H](c1cccs1)N(C)C(=O)CSc1ccc2c(c1)OCCCO2
",4.2211,0.7159561759749999,2.8728422294244265
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H](C)C[C@@H](O)c1cccs1
",2.4627,0.6851517162649999,3.056037856423933
"CCOC[C@H]1CCCCC[C@H]1O
",1.9641,0.663005343246,2.9339537964495417
"CCCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
",4.0399,0.486027577299,2.7415318640634907
"C#CC[C@@H](C)OC(=O)c1cnc(C2CC2)s1
",2.5891,0.5929974351489999,3.446104693120837
"Cc1cc(C)cc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1
",3.48014,0.8383330441750001,2.38782978994956
"Cc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1
",4.41564,0.62725257672,2.173359433771493
"C[C@H]1CCCN(C(=O)NCc2ccnc(OC3CCC3)c2)[C@@H]1C
",3.3429,0.9092812115,3.143760208502833
"Cc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(Cl)cc2)cc1
",4.9172400000000005,0.653673065869,3.0474764273268864
"C[C@H]1CC[C@H](C)N(C(=O)Cc2coc(-c3ccc(Cl)cc3)n2)C1
",4.1845,0.813267747254,3.033630030988041
"Cn1nccc1CBr
",1.315,0.594740417007,2.8608943443009327
"COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C[NH+]1CCC(C)CC1
",2.76342,0.771536055226,3.2921130063724338
"CCC(=O)N1CSC[C@@H]1C(=O)NNc1cccc(Cl)c1
",2.0946,0.8391477926440001,2.9362905696074986
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccnn1Cc1ccsc1
",3.553,0.40633408537,2.432776236176643
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)N(C)[C@H](C)c1ccccn1
",5.00562,0.6001220212489999,2.9886351866035348
"O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
",4.0041,0.431188760714,2.113077601614497
"C[C@@H]1CN(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)C[C@@H]1C
",0.8754,0.796693824318,3.4345170198750736
"CC(=O)Nc1ccc(C[NH+]2CCC(C3CCOCC3)CC2)cc1
",1.8665,0.89586859933,3.3884148590817564
"O=C(Nc1ccccc1COc1ccccc1)c1cc([O-])n2nnnc2n1
",1.4242,0.576963079469,2.636784968653989
"Cc1ccccc1NC(=O)C[NH2+][C@@]1(CO)C[C@@H](C)CC(C)(C)C1
",2.07422,0.781092489218,3.989046125662597
"CC(C)Oc1cccc(/C=C/C(=O)N2CCN(c3ncccc3F)CC2)c1
",3.3699,0.7438704909649999,2.2776022855143445
"C[C@H]1CN(c2ncccc2C#N)CC[NH2+]1
",-0.27482,0.7065570776260001,4.1039632022456365
"Cc1cc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)on1
",2.13012,0.835539144118,2.11042449985867
"Cc1ccc([S@@](=O)CC(=O)Nc2ccc(OC(F)F)cc2)nc1
",2.73772,0.8733801510700001,2.9415926035085764
"CC(C)NC(=O)Nc1ccc(CNC(=O)NCc2ccccn2)cc1
",2.6109,0.64838000646,1.943561312016296
"Cc1csc(C2CCN(C(=O)c3cnn(C(C)C)c3C)CC2)n1
",3.55714,0.842670628823,2.5590207825892186
"O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1C(F)(F)F
",4.9426,0.648492171696,2.2061772477492134
"CC[C@@H]1CCCCN1c1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
",3.9049,0.601299982434,2.806158547909007
"CC(C)N(CC(N)=O)C(=O)C(C)(C)c1cccc(Cl)c1
",2.3399,0.907268014628,2.4156977480541593
"O=C(c1cccc(-c2nc3ccccc3o2)c1)N1CCCC1
",3.7308,0.702047052421,1.8317250139914911
"NC(=O)c1cc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)ccc1Cl
",1.3776,0.6795712963189999,2.532635482349729
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)CCCSc1ccccc1
",1.5458,0.5962551890910001,3.446778917058351
"CO[C@H]1CCCC[C@H]1NC(=O)Nc1ccncc1
",2.1607,0.865386031665,2.8181309502783094
"CC[C@H](NC(=O)CCc1c[nH]c2ccc(C)cc12)c1nc(C)cs1
",4.44134,0.666138380651,2.826429992556436
"C[C@H](NC(=O)NCCC(N)=O)c1ccc(Cl)s1
",1.6371,0.7695897293189999,2.685612796572622
"C[NH+](C)C1CCN(C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)CC1
",2.4505,0.781506996943,2.7411763666963207
"Cc1ccccc1CC[NH2+]CC1CC[NH+](C)CC1
",0.02562,0.705447704391,4.463905958536293
"Cc1ccc2ncc(/C=C/c3cc(C(=O)[O-])ncn3)n2c1
",0.96662,0.723234910926,3.2999397742783225
"CCOc1cccc(C(=O)[O-])c1OCc1ccc(Br)cc1
",2.7903,0.7990622999339999,2.268559135425651
"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C2CC2)C[C@@H]1Cc1ccccc1
",4.4153,0.673697006804,2.7745040149546547
"O=C1C[C@@H](C(=O)Nc2ccccc2F)c2ccccc2N1
",2.8902,0.8833407823549999,2.4107305375053745
"CCc1n[nH]c([C@@H]2CN(Cc3cn4c(C)cc(C)nc4n3)CCO2)n1
",1.60014,0.782697590945,3.5559600763267696
"C[C@H](c1ccc(F)c(F)c1)S(=O)(=O)CCN1C(=O)NC(C)(C)C1=O
",1.771,0.817387839861,3.1720149957884978
"COc1ccc(C(=O)/N=C(/Nc2cccc(OC)c2)N2CC[NH+](C(C)C)CC2)cc1
",1.921,0.584766226479,3.1820347567200913
"O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1
",2.4687,0.92940364711,2.609864100258409
"COC(=O)[C@H](CNC(=O)c1cccc(-c2ccoc2)c1)c1ccccc1
",3.6332,0.672157095845,2.602382406536865
"CN1C[C@@H](c2nc(Cc3ccccc3Cl)no2)CC1=O
",2.2595,0.8720715287369999,2.8609127934363023
"CC(C)CCn1ccc2c(NC(=O)c3cnc4sccn4c3=O)cccc21
",4.0091,0.548553350103,2.5353601276721878
"Cc1cc(NC(=O)[C@H](C)[S@](=O)C2CCCCC2)on1
",2.39142,0.921502403389,3.5983724224832367
"Cc1ncsc1C(=O)N1CCC(OCc2ccccn2)CC1
",2.66792,0.866384072875,2.398759895648297
"C[C@H]1C[C@H](NCc2[nH]cc[nH+]2)CC[NH+]1Cc1ccccc1
",0.5544,0.752969435756,5.365461424801904
"COc1ccc(-c2nc(NC(=O)c3ccncc3F)sc2C)cc1
",3.91352,0.753968701168,2.0984880076099284
"O=C([O-])[C@H]1CC(=O)N(CCS(=O)(=O)c2ccc(F)cc2)C1
",-0.8022,0.6937599590569999,3.0686333310276415
"COc1ccc(-c2cnn3c(N)c4c(nc23)CCC4)cc1
",2.4758,0.782247917269,2.323467580079079
"O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@@H]1Nc2ccccc2S1
",4.7123,0.465399252485,2.9416811481419955
"Cc1cc(C)c(NC(=O)CNC(=O)NCc2cc(F)ccc2F)c(C)c1
",3.32796,0.750704410686,2.0851287310671283
"C[NH+](C)[C@H]1CCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)C[C@@H]1O
",0.6195,0.7358165103859999,4.010737505354086
"O=C1N=C2Nc3ccc4ccccc4c3[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1
",4.9685,0.570248771751,3.528769858889888
"Cc1ccc(C(=O)N2CC[C@H](C)CC[C@H]2C(C)C)cc1S(N)(=O)=O
",2.92922,0.8999423203579999,3.014178098986473
"CCc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@@H]2C)cc1
",0.9506,0.8325612946950001,3.7107851270969663
"COc1ccc(OCC[C@H]2CCCC[NH2+]2)c(Br)c1
",2.3425,0.906076579558,3.713022638923107
"CC(=O)N1CCCSc2ccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)cc21
",3.6752,0.74814622138,2.9885338910569765
"CCc1ccc([C@@H](O)C2(C#N)CCC(C)CC2)s1
",4.06398,0.8604026276710001,3.6496172661420423
"CCC(=O)N1CCCN(C(=O)Nc2ccccc2-n2cccn2)CC1
",2.3485,0.932413762458,2.17364931309972
"COCC(=O)N1CCCc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc21
",3.4382,0.7788697727399999,2.5265408686845063
"Cc1ccc(C)c(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1
",2.97934,0.487240373,2.043437142699375
"O=C(CCc1nncn1-c1ccccc1)N1CCCC[C@H]1CCO
",1.9634,0.884659399274,2.805519391392893
"CCOc1ccc(OC[C@H](O)C[NH+]2CCc3ccccc3C2)cc1
",1.4662,0.816834302098,3.7469349808546064
"Cc1ccc2[nH]c([C@H]3CCN(Cc4ccc(C(F)(F)F)cc4)C3)nc2c1
",4.87962,0.69147169824,2.650230273480732
"Cc1cc(NC(=O)CSc2nccn2-c2cccc(F)c2)no1
",3.03862,0.718975309925,2.274257255491316
"O=[N+]([O-])C1=c2c(Cl)ccnc2=[NH+]C1
",-2.1663,0.438003534685,4.387839750008827
"CC1CCC([NH+]2CCN(C(=O)c3cn(Cc4cccnc4)nn3)CC2)CC1
",0.6408,0.8745511064139999,3.5676443649538925
"CC(C)[C@]1(C)CC(=O)N(c2cccc(OCC#N)c2)C1=O
",2.51458,0.796234856162,3.0146551933758188
"CCc1nc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)n[nH]1
",0.3039,0.8843359677249999,2.9906599322090326
"CC(=O)Nc1cc(NC(=O)N[C@H](C)[C@@H](C)CO)ccc1C
",2.09182,0.672558127696,2.8388502478462065
"CC(C)N(Cc1cccc(Cl)c1)C(=O)N[C@@H](C)c1nncn1C
",3.1497,0.900002905766,2.8426472394975875
"Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1
",4.51031,0.647165868276,2.077958873594449
"CCn1ccnc(N[C@H]2C[C@H]2c2ccc(Cl)cc2)c1=O
",2.8846,0.933827041421,3.0358844962583387
"COc1ccc(CNC(=O)c2cc3cn(C(C)C)cc3s2)c(OC)c1
",4.2309,0.688543450488,2.5175085988140036
"CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)C[NH+](Cc1ccccn1)CO3
",1.92712,0.497750606993,3.863454384516226
"CC(C)C(=O)Nc1ccc(C(=O)NC(C)(C)c2cccc(F)c2)cc1
",4.0853,0.827864548278,2.0034901502037936
"Cc1cc(-c2cc(=O)n([C@@H](C)C(=O)Nc3ccc4c(c3)CCC4)nc2-c2ccco2)on1
",4.15512,0.490342747011,3.1937397297032564
"NC(=O)[C@H]1CCC[C@@H]1NC(=O)Nc1cn[nH]c1
",0.1852,0.616378636542,3.29842293452932
"COCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
",0.9534,0.679337418622,2.4267972905093504
"CC(C)N(Cc1cnn(C)c1)C(=O)[C@H]1CCC(=O)N(CCN2CCOCC2)C1
",0.7279,0.6970157068680001,3.084761637977347
"CCCC[C@@H](C[C@@H]1Cc2ccccc21)[NH2+]CC
",2.8585,0.7387424122570001,3.9875490726768863
"O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cccs2)c1
",5.2715,0.6147521648650001,1.898322722971626
"CC[NH+]1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1
",-0.15108,0.5738053649329999,3.380384375118547
"Nc1c(NCc2ccco2)ncnc1Nc1ccccc1Br
",3.77,0.622924088691,2.289717107186757
"C[C@@H](C[NH+]1CCC[C@H](c2nncn2C)C1)c1cccc(Br)c1
",2.1436,0.905656804406,4.5848855429815165
"COc1cc(CNC(=O)C(C)C)ccc1OCc1ccccc1
",3.5464,0.830024104122,1.6717120806661416
"O[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCOC2(CCCC2)C1
",4.7662,0.814332031066,3.760828053007657
"O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)c1ccc[nH]1
",2.8649,0.76814532306,2.2800769474516684
"C[NH+](CC(=O)NCCN1CCc2ccccc21)[C@@H]1CCSC1
",0.1855,0.805271646267,4.1178131233370605
"C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccoc1C
",3.64114,0.357949917974,2.7244623523549705
"CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1n[nH]c(=O)[nH]1
",-1.4863,0.644019806345,4.938546878216184
"Cc1c(NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1C(N)=O
",3.92522,0.6754004695649999,1.6731421456542055
"COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OC
",1.9071,0.30935803393000005,2.627403581296658
"CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3C)cc2Cl)CC1
",4.5323400000000005,0.598197518627,2.245633306786601
"COc1ccc(C2(C(=O)N3C[C@H]4CC=CC[C@H]4C3)CC2)cc1
",3.1514,0.7911110976360001,3.248772567018378
"COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(NC(=O)[C@@H]2CCC(=O)N2)n1
",1.5084,0.529184080684,2.8090106201410663
"CCc1cc(C[NH+]2CCC(C(=O)[O-])(n3ccc(-c4ccco4)n3)CC2)on1
",0.0176,0.674930128923,4.265273299116128
"CC(C)CCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(C(C)C)cc1
",3.1345,0.826261111208,2.5491569320848964
"Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1cnc2ccc(C)cn12
",3.3788400000000003,0.676778437341,3.0481333862215942
"CCCC(CCC)SC1CCS(=O)(=O)CC1
",3.2656,0.7260013604309999,3.0074705033203615
"O=C(O[C@H](c1ccccc1)c1cccc(F)c1)c1ccc2nncn2c1
",3.8148,0.510622891513,2.7840912648364604
"Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(C#N)c2)cc1
",3.1782,0.7050393173899999,2.1212243130997184
"Cc1ccc(C[NH+]2CCC(C(=O)NC3CCCCCC3)CC2)cc1
",2.62892,0.8155840350749999,3.130267089704305
"CCOc1cccc(C=O)c1OCCO
",1.2689,0.7265671508930001,2.0824726792434785
"CC[C@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)C1=O
",2.8818,0.7873769067949999,2.9538823304467385
"CC[C@H](C)C[C@H](C)NC(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O
",2.1804,0.7377490449699999,3.9435983653845135
"O=C(CNS(=O)(=O)c1ccccc1F)NC1CCCCC1
",1.5529,0.873692050661,1.9583912084373851
"COCc1ccc(C[NH+]2CCC[C@@H](COC)C2)o1
",0.8673,0.830691980416,4.54870047690553
"COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1
",4.4744199999999985,0.612485755827,3.069246251442385
"CC1=C(Br)C(=O)C(C(C)C)=C/C1=N\S(=O)(=O)c1ccc(C)cc1
",3.95872,0.702020593645,2.778975838547604
"CCC(=O)Nc1cc(-c2ccc(C)cc2)nn(CC(=O)Nc2c(C)cccc2C)c1=O
",3.82276,0.6166755405759999,2.201221413799177
"CC(C)(CNC(=O)CSCC(F)(F)F)C1CCCC1
",3.6145,0.79044528902,2.7946806177326615
"O=C(NCCCO)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",1.9384,0.656540281639,3.0926253311040734
"Cn1cc[nH+]c1CN1CCN(Cc2ccc(-c3cccs3)cc2F)CC1
",3.0246,0.6814297965889999,3.1344357647673045
"Cc1c(C(=O)N[C@@H]2CCCCC[C@H]2C(N)=O)cnn1C(C)C
",1.93642,0.837687118178,3.1797735560293674
"O=C([O-])C1=C[C@H]2C(=N1)C=CC(Cl)=C2Cl
",0.95,0.681411790162,4.889213211267368
"Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)c(-n2cnnn2)c1
",0.63672,0.6893472423549999,2.575442849787548
"CCn1c([C@@H]2CCC[NH+]2CC(=O)NNC(=O)C2CCC2)nc2ccccc21
",0.7235,0.690507794892,4.086101245595716
"CC(C)CNC(=O)c1ccccc1NS(C)(=O)=O
",1.4439,0.858480269915,1.779337541376531
"CS(=O)(=O)[C@H]1CCC[C@H]([NH2+]C2CCC2)C1
",0.4581,0.784250058191,4.658466863612755
"CCN(CC(=O)N1CC(=O)Nc2ccccc21)c1ccc(F)c(F)c1
",2.7764,0.921658798774,2.3839466207920257
"C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1c(F)cccc1F
",2.5409,0.916380949695,2.67309258195227
"N/C(=N/O)c1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1
",-0.3516,0.305613068397,4.461664107402092
"Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1C
",2.15224,0.917805888527,2.758154066109247
"CCC[NH2+][C@@H](Cc1ccc(CC)s1)c1ccc(Cl)cn1
",3.6161,0.8102501441940001,3.919480404772335
"COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3[C@H]3C=CC[C@H]32)cc1
",4.5985,0.688684877439,3.4243770462659264
"COc1ccc(N([C@@H](C)C(=O)N/N=C/c2sccc2C)S(C)(=O)=O)cc1
",2.36992,0.576239564108,2.9770595376311237
"C[C@H](NC(=O)c1cccs1)C(=O)NCc1ccnc(-n2ccnc2)c1
",1.7635,0.7103408408319999,2.8098139224806165
"Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2C)c(C)s1
",3.36636,0.837785952254,2.269731975587652
"CCOc1ncnc(N[C@H](C)[C@@H]2CCCO2)c1N
",1.4369,0.833145418071,3.3599588827530766
"Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCCSCC2)c1
",2.07882,0.933945695811,2.5499427800086334
"[NH3+]C[C@@]1([C@@H](O)c2cccc(Cl)c2)CCOC1
",1.022,0.8433104921369999,3.9892240588063266
"COc1ccc2c(CC(=O)N3C[C@@H](C(N)=O)CC[C@@H]3C)cc(=O)oc2c1
",1.4565,0.841948614103,3.093206995998578
"Cc1cn2c(Cc3ccccc3)cnc2s1
",3.29502,0.646230143207,2.3631471660193637
"CCCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)[C@H]1CCCO1
",2.1676,0.8726692320909999,2.9881500125236915
"C=CCC[C@@H]([NH3+])C(C)(C)OC
",0.9881,0.603576998428,4.419621539084722
"Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)c(C)n1C(C)C
",2.98964,0.895319531409,2.1674841738962343
"CCN1CCO[C@H](C[NH2+]C[C@@H]2COCCO2)C1
",-1.3141,0.689795679212,4.361176626837011
"COc1cc(OC)c(NC(=O)N(C)[C@H]2C[C@@](C)(OC)C2(C)C)cc1F
",3.5102,0.858989740842,3.5681268196346365
"CCCCN(C)C(=O)Cc1cccc2ccccc12
",3.6408,0.777513959571,1.775795097370672
"Cc1ccc([C@@H](NS(=O)(=O)c2ccc(C(N)=O)cc2)c2cccs2)cc1
",3.22332,0.670989078913,2.493155321183861
"CCc1ccsc1CNC(=O)NCc1cccc(NC(C)C)c1
",4.1302,0.687082658652,2.3941511339205803
"CCN(Cc1nc(CS(C)(=O)=O)no1)c1ccc2ccccc2c1
",2.7939,0.679409279427,2.4106923062524626
"C=CC[NH+](CC(=O)[O-])Cc1ccc(C(F)(F)F)cc1
",0.0262,0.7640405452689999,4.307460611728944
"C[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)C[C@H](c2ccccc2)O1
",3.1512,0.840327393026,3.247073231543021
"Cc1ccc(C[NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)cc1C
",0.5424399999999999,0.8504509008140001,4.295869336516158
"CC(C)C[C@H](C[NH+](C)C)NC(=O)N1CCC(CC(N)=O)CC1
",-0.1574,0.630132293231,3.7155445506615257
"Cc1cc(C)c2c(NCCCSc3nnc(C)s3)ncnc2n1
",3.39586,0.5305541803399999,2.7212069058409654
"C[C@H]([NH3+])c1c(F)cccc1N1CCO[C@@H](C#N)C1
",0.8573799999999999,0.859490950657,4.057175009449908
"COc1cccc(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)c1
",3.9264,0.711441879313,2.228824657327172
"COc1cccc(OCC(=O)NCC2CCN(C(=O)c3cc(C)on3)CC2)c1
",2.0390200000000003,0.785071344351,2.1990890831242016
"COCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1
",1.99658,0.795676722794,2.496486697355248
"CCC[C@H]1CN(C(=O)CCn2ccccc2=O)C[C@@H]1NS(C)(=O)=O
",0.4147,0.7838979044140001,3.343274821014446
"CNC(=O)c1cccc(N2CCN(Cc3cccs3)CC2)n1
",1.8249,0.941093271278,2.1527029244944504
"Cc1nn(C)c2c1[nH]c(=S)n2-c1cccc2ccccc12
",3.88321,0.523418422265,2.5791159281244767
"O=C(Cc1ccccc1F)N1CCCC[C@@H]1c1cc[nH]n1
",2.8451,0.936597670164,3.032370903205248
"Cc1n[nH]c(C(=O)NCc2cccc(Br)c2)n1
",1.80562,0.913186881364,2.4600954279944016
"C[C@@H](c1ccccc1)N1C[C@H](C(=O)NCCC(=O)N2CCCCC2)CC1=O
",2.1149,0.83590689337,2.8442846621791333
"Cc1[nH+]ccn1[C@H](C)CN1CCN(c2ncccn2)CC1
",0.78382,0.847591638564,3.757083135235512
"C#CCOc1ccc(CCNC(=O)CN2CCCOC2=O)cc1
",1.1996,0.7770461806,2.3441215911556537
"COc1ccc(Cn2cccn2)cc1S(C)(=O)=O
",1.3435,0.846808632772,2.0794329644534533
"CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(SC)cc2)[C@H](C#N)C(=O)N3)CC1
",2.49508,0.5064830052229999,3.727162286424353
"COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1O
",3.2549,0.6597641866399999,1.99739265758922
"COc1ccc([C@H](O)[C@H]2CCCc3cccnc32)cc1C
",3.5521199999999995,0.913991748427,3.08984228081324
"COc1ccccc1CNC(=O)C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O
",2.0695,0.762280964762,2.9904054232743285
"Cc1cc(C)c2c(c1)N(C(=O)CCCNC(=O)NC1CCCCC1)CCC2
",3.99474,0.7417815155580001,2.37140907872114
"C[C@]1(C(=O)Nc2ccc3c(c2)COC3)CCCc2ccccc21
",3.9495,0.88096541514,3.0297252778771195
"CN(C[C@H]1CCCO1)C(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1
",0.8831,0.8687662416130001,3.2340171493049663
"COc1ccc(-c2nn(C[NH+]3CCC(C(=O)N(C)C)CC3)c(=S)o2)cc1
",1.22179,0.803678019252,3.538989658062185
"CCOc1ccc2c(c1)=[NH+][C@H](SCC(=O)[O-])[NH+]=2
",-4.734,0.515043367135,5.175506191221453
"O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1cccs1
",2.9296,0.355819570504,2.8833821619241338
"CCOCC(=O)NNC(=O)c1sc2cccc(F)c2c1COC
",1.9843,0.7927884860259999,2.4323371287430646
"CCCN(CC(=O)N(C)C)c1cccc(F)c1C(N)=S
",1.7645,0.819050920026,2.5315300189037746
"Cc1nn(CC[C@H]2CCC[C@H]2[NH3+])c(C)c1C
",1.60906,0.8367011703139999,4.0106506322329
"CCC(CC)[C@@H]([NH3+])c1ccccc1Br
",3.1683,0.84548576294,3.4021253570163537
"Cc1ccc([C@H](CNC(=O)N2CCC[C@H](C)[C@@H]2C)N2CCOCC2)o1
",2.79132,0.902483600749,3.4550476272027923
"COc1ccc([C@H]2C(N)=NC(=O)N2C2CC2)c(OC)c1
",1.7001,0.914104624303,3.06120432085625
"Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCCOc1ccccc1
",1.9634,0.5531540783169999,2.848079687618407
"S=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",2.596,0.8189844372399999,3.994691234740392
"CCC(C)(C)c1ccc([C@H](O)COc2ccc(N)cc2)cc1
",4.0688,0.761438861951,2.5242932629106565
"COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N1CCN(c2cnccn2)CC1
",1.0377,0.6832687875929999,3.119845558625169
"Cc1noc(COc2ccccc2-c2ccccc2)n1
",3.62402,0.704588055469,1.830425834504867
"CCN(CC)C(=O)N(CC/C(N)=N/O)C(C)C
",1.2951,0.323209111445,2.7006760223999957
"Cc1cc(CC(=O)N(Cc2ccc(C)o2)c2ccc(F)cc2)no1
",3.79944,0.692929540517,2.3559653831755387
"C[C@H]1C[C@H]1C(=O)NCc1cccc(C#N)c1
",1.83048,0.839781420966,2.645712520344789
"C[NH+](CC(=O)N1CCC(C)(C)C1)Cc1ccccc1
",0.9598,0.8702294238689999,3.721570882368405
"CCn1c(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1OC
",5.01816,0.517223639904,2.6470675577817393
"COc1ccc(S(=O)(=O)[N-]c2cnc3c(c2)c(C)nn3C)cc1
",2.67942,0.730151286761,3.1258888114353724
"Cc1ccc2c(c1)CCN2[C@H](C)C(N)=O
",1.23132,0.796664132472,2.6114196794043263
"COc1ccc(Cl)cc1C1(CNC(=O)N2CCC[C@@H](O)C2)CCOCC1
",2.5631,0.837345319276,2.985675803626263
"CCOc1c(Cl)cc(C[NH+]2CCCC[C@H]2[C@H]2CNC(=O)C2)cc1OC
",1.8208,0.811582627624,4.4920972480045265
"C[C@H]1C[C@H]([NH3+])CN(C(=O)Cn2cccn2)C1
",-0.638,0.755505623944,3.9119471357294016
"CC[C@H](C)N(C)C(=O)Nc1ccc(C)cc1Cl
",3.91062,0.842627474181,2.4638865758368382
"CC(C)Cc1nnc(NC(=O)COCc2ccccc2Cl)s1
",3.5453,0.817670117438,2.189034771578818
"Cc1nc(C(F)(F)F)nc(N2CCN[C@H](C(=O)NC3CC3)C2)c1C
",1.16904,0.8729867775679999,3.22692404058985
"CC(C)[NH+](C)Cc1cccc(CNC(=O)c2cn(C)nc2-c2cccs2)c1
",2.5017,0.657877624934,3.5131519072513067
"Cc1cc(NC(=O)CS(=O)(=O)C2CCCC2)ccc1C(=O)NC(C)C
",2.42912,0.808544471906,2.3105958063123886
"CCOC(=O)C1(O)CC[NH+](Cc2ccc(Cl)c(F)c2)CC1
",0.952,0.8252710446279999,3.710281286214663
"CC(C)(C)C(=O)NC[C@H]1C[NH+]2CCN1CC2
",-1.2686,0.650309713254,5.357897759096313
"O=C(Cc1n[nH]c2ccccc12)N[C@@H]1CCN(c2c(F)cccc2F)C1
",2.7787,0.751259435614,2.857411944998404
"C[C@@H](C(=O)N(C)C1CCOCC1)n1nnc(-c2ccccc2)n1
",1.5385,0.863432527721,2.892462424312773
"Cc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)nnn1-c1ccc(OC(F)F)cc1
",4.58732,0.575168269217,2.383031443619993
"CCOC(=O)/C(C#N)=C/c1cccn1C
",1.49518,0.429726379514,2.5457811488226785
"O=C(c1ccccc1OC(F)F)N1CCCC[C@H]1CN1CCOCC1
",2.6149,0.8127844301080001,2.666806230172924
"CC(C)(C)CNC(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1
",3.5792,0.871045422095,2.7887418605977228
"Cc1ccc(C(=O)NN(C)c2cnn(C)c(=O)c2Cl)cc1[N+](=O)[O-]
",1.43152,0.665405072689,2.677574630913094
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@H]3Cc4cc(C)c(C)cc4O3)C2)c1
",2.84384,0.7367120172630001,3.372872024679032
"CCOc1ncccc1/C([O-])=N/S(=O)(=O)Cc1ccccc1Cl
",1.7706,0.5869053675029999,2.8714895325892176
"C[C@H]1CN(C(=O)C[NH+]2CCCN(c3ncccc3C#N)CC2)CCO1
",-0.7044199999999999,0.8192228280760001,4.296047973480791
"C[C@@H](c1nc(Cc2ccccc2)no1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
",1.3108,0.666550445615,3.5633031572757483
"O=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1
",4.0472,0.613188851657,3.01868282760542
"COCCn1c(S[C@H](C(N)=O)c2ccc(F)cc2)nc2ccccc21
",3.1405,0.649212004024,2.6063987274643647
"C[C@@H](Sc1nc2ncccn2n1)C(=O)NC(=O)NCc1ccccc1
",1.6309,0.679736868318,2.7941369994036935
"O=C(NNC(=O)c1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1
",0.9214,0.744729815766,2.0235666488496147
"Cn1ncnc1CNC(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",2.9694,0.864288574023,3.2789352099079574
"CCNC(=O)CC[NH2+][C@H](C)Cn1cccn1
",-0.6388,0.6758540728129999,3.9627007770369214
"N#Cc1ccc(CNC(=O)N2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)c(F)c1
",0.41098,0.7259629977850001,4.464718583485331
"O=C(CNC(=O)c1cc(F)cc(F)c1)Nc1ccccc1F
",2.4724,0.910729852891,1.7848898136810831
"C[C@@H]1C[C@H](c2cccc(F)c2)[NH+](CCCCC#N)C1
",2.48538,0.809652193998,4.656560213568363
"O=C([C@@H]1Cc2ccccc2O1)N(Cc1ccccc1)c1nnc(SC(F)F)s1
",4.3897,0.419563445785,3.0204371113085173
"C/C(=C/c1ccc(F)cc1)C(=O)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F
",3.8417,0.8176187750689999,3.2252493036908856
"COc1ccccc1CNC(=O)c1ccc2c(c1)nnn2C1CCCC1
",3.485,0.747817528436,2.124393457074996
"C[C@H](Sc1cccc(Br)c1)C(=O)NCC(F)(F)F
",3.6082,0.8258991303319999,2.6409646507574265
"C[C@H]([NH2+]C[C@@]1(O)CCOC1)c1nc2ccccc2n1C(F)F
",1.2072,0.8826697334710001,4.2158843004462385
"COc1ccc2c(c1)CN(C(=O)c1ccc(OCC(F)F)nc1)CC2
",2.9326,0.826240498938,2.3547803802719844
"CC#CC[NH+]1CCC(OCc2ccc(F)cc2)CC1
",1.4129,0.8185834824179999,3.679004747720322
"CCc1nn(C)c(CC)c1C[NH+]1CCC(NC(=O)c2ccc(C)s2)CC1
",1.89212,0.8151590262289999,3.736437708641743
"Cc1nn(-c2ccc(-c3noc(C4CCC4)n3)cc2)cc1C(=O)Nc1ccc2c(c1)OCO2
",4.47922,0.46381739711,2.4829357569365804
"C[C@@H](c1ccccc1F)N1CCN(C(=O)[C@H]2CCC(=O)N2)CC1
",1.3095,0.9241370699,3.002593344597509
"CNC(=O)COC(=O)c1cccc(NC(=O)C2CC2)c1
",0.9379,0.7953165565899999,1.7591762149718555
"Cc1ncn(CC(C)(C)C(=O)NN)c(=O)c1Br
",0.33032,0.489115907157,3.0432109874349624
"Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)N[C@H](C)c1ccccc1
",3.79052,0.458789064862,2.6347392694281755
"COc1cccc(C(=O)Nc2cc(CN3CCOCC3)ccc2C)c1F
",3.22722,0.877728851185,2.0303694063035778
"COCc1nc(C)cc(SC(=S)N2CCCC2)n1
",2.40422,0.481815713958,2.8125475526887485
"CNC(=O)[C@@H](C)CN(C)C(=O)c1sccc1Br
",1.9647,0.927335709801,3.0107450373752997
"C[NH+]1CCC(CCO)(NC(=O)Nc2ccc(Cl)cc2)CC1
",0.8912,0.6772194753759999,3.468506723430866
"C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1
",1.0563,0.409307527001,3.0815372428126144
"CS(=O)(=O)N[C@@H]1CCCN(C(=O)CC[C@H]2CCCO2)C1
",0.4858,0.818009363241,3.050519126102179
"O[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)[NH+](Cc2cc[nH]c2)C1
",1.9243,0.801001133914,4.650952824087508
"CCC[NH+](C)C[C@H]1CCN(Cc2ncccc2C)C1
",1.13662,0.84020596251,4.086132219290203
"CC(=O)[C@@H](C)n1c(CNC(=O)/C=C\c2ccccc2)nc2ccccc21
",3.5159,0.6781752581139999,2.666142123792582
"CCc1nn(C)cc1NC(=O)CNC(=O)OC
",0.277,0.809776827564,2.4678766152853715
"O=C(Nc1ccc(F)cc1Br)N1CC[NH+](CCc2ccccc2)CC1
",2.5633,0.8018034784870001,3.1446204669458737
"Cc1ccncc1NC(=O)N1CC[C@@H]2[C@@H](CCC[NH+]2Cc2ccccc2)C1
",2.49132,0.8771241785989999,4.167490234153857
"Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
",5.06842,0.375627268039,2.5659059492442733
"CCN(c1ccccc1C)[C@H]1CC[C@@](C#N)(NC2CC2)C1
",3.3882,0.882390088096,3.5672334151026783
"O=C(Cc1noc(-c2ccc(F)cc2)n1)Nc1cccc(Cl)c1
",3.7103,0.768792780034,1.960054458288521
"O=C(NCCc1ccco1)c1ccc(NC(=O)c2cccs2)cc1
",3.5659,0.703062057977,1.9247081886054043
"Cc1cc[nH+]c(N)c1[C@H](O)[C@H]1C[NH+](C)CCN1C
",-1.74658,0.620790354759,6.012014346480553
"C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1ccc2c(c1)CCO2
",1.3319,0.921172187701,3.981626545243017
"OC1(Cn2cnc3ccccc32)CCCCC1
",2.7315,0.856739368212,2.292753351071326
"Cc1ccccc1-n1nc(Cl)c(C(=O)[O-])n1
",0.59262,0.77978267057,2.889526447376303
"CC[C@@H]1CCCN([C@@H](C[NH3+])c2ccc(CC(C)C)cc2)C1
",3.2901,0.8410728301710001,3.3774636628210635
"C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
",2.7460000000000004,0.8178676592199999,3.0348962198522296
"O=C(NCc1cccnc1-n1cccn1)C1CCC1
",1.6836,0.912408296205,2.1445689435245185
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl
",3.4298,0.8834213092640001,2.5635733331033577
"CCc1cnc(CN(C)C(=O)N[C@@H](CC)COC)s1
",2.2719,0.837574704974,3.1565316002426917
"C[C@H](Sc1nnc(N)s1)c1nc(C2CC2)no1
",2.234,0.852949612738,3.2660725373752992
"CCCc1n[nH]c2c1[C@@H](c1ccc(SC)cc1)C(C#N)=C(N)O2
",3.30228,0.827037991214,3.464962607206801
"CC(C)[NH+]1CCC(NC(=O)C[NH+]2CC[C@@H](C)[C@@H](O)C2)CC1
",-2.1561,0.507538683388,5.846658780838527
"C[NH+]1CCC[C@H](CNC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1
",1.4269999999999998,0.7829994309270001,4.217771788938425
"C[C@@H](N[C@H]1CC[NH+](CCc2ccccc2)C1)C(=O)Nc1ccccc1
",1.5031,0.723371916534,3.848673184127057
"Cc1noc(C)c1[C@@H](C)NS(=O)(=O)c1ccc(F)cc1
",2.47004,0.940180430382,2.6840163022082333
"Cc1ccc2c(NC(=O)CCn3cnc4ccccc4c3=O)cccc2n1
",3.2819199999999995,0.5970031805899999,2.046783950003702
"C[C@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
",2.9271,0.817741112411,2.453334372101418
"CN1/C(=C(/C#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)Sc2ccccc21
",5.02848,0.297333516063,2.6959690920494914
"C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)C[C@@H](C)O1
",2.8277,0.7852434245450001,3.3559644713091075
"Cc1cccc(NS(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)c1
",1.92182,0.897619954643,2.3258598147641525
"C[NH+](C)CCNC(=O)c1cc2ccccc2cc1OC(F)F
",1.3155,0.854430298043,2.9832585400366938
"O=C(NCCN1CCOCC1)NCC1(Sc2ccccc2)CC1
",1.9427,0.804128596452,2.546979956670734
"Cc1noc([C@@H](C)NC(=O)Cc2nn(C)c(=O)c3ccccc23)n1
",1.04482,0.7784527020919999,2.8543914432216617
"CCOC(=O)c1csc(CNC(=O)c2ccc(F)c(F)c2F)n1
",2.6671,0.666234105873,2.2905199927540534
"CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O
",2.2773,0.805323395046,2.6071848467056444
"Cc1ccc([C@H](CNC(=O)c2ccc(Br)o2)N2CCOCC2)o1
",2.74682,0.855685791157,2.8795288578792064
"CCc1ccsc1C(=O)[C@H](C)c1ccccn1
",3.6919,0.7476579468260001,2.9467975373753
"COc1ccc(C(=O)[C@@H]2CCCN(C(=O)C3=C[C@H]4N=CC=C4C=C3)C2)cc1OC
",3.0007,0.715211350687,3.6885208571571617
"CCSC[C@H](C)CS
",2.3054,0.60099380625,3.667424588047465
"CC[NH+]1CCN([C@H]2CCC[C@](C#N)(NC(C)C)C2)CC1
",0.40978,0.800145954804,4.906605939288992
"CC(=O)Nc1cccc(NC(=O)[C@H](C)Sc2cccc[n+]2[O-])c1
",2.3977,0.500557743215,2.7337250554316537
"CCN(C1CC1)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
",2.40362,0.8657126760780001,2.4386209906400325
"CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccnc2ccccc12
",3.8641,0.593222280498,3.479783078711427
"CCC[NH+](Cc1cccc2cn[nH]c12)[C@H](C)C(=O)Nc1ccccc1
",2.385,0.620125570656,3.887363358096176
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1ccc(Br)cc1)CC2)c1cnccn1
",2.6949,0.613248903794,2.4841900446626632
"Cc1cccc(CNC(=O)[C@@H]2CCCN(c3nc4ncccc4n4cccc34)C2)c1
",3.72372,0.5519658201259999,2.8782531526085986
"O=C(c1cccc(C(F)(F)F)c1)N1CCN(CCn2cc[nH+]c2)CC1
",1.779,0.847063451545,3.0320191668375323
"O=C(NCCC(=O)N1CCCCC1)[C@H]1C[C@@H]1c1cccc(Br)c1
",3.0714,0.8448413874940001,2.807369901886372
"C=CCCOCC[C@H]1CCCC1=O
",2.3384,0.465824218934,3.1388812824666465
"CC(=O)c1ccc(NC(=O)N[C@@H]2CCO[C@@H]2c2ccccc2)cc1C
",3.84932,0.805905853724,2.9607643060918414
"C[C@@H](CNC(=O)Nc1nncs1)N1CCOCC1
",0.3803,0.845595849298,2.9372812188047654
"C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCN(c2nccs2)CC1
",4.0786,0.416318643113,3.114490270163632
"C[C@@H](c1ccccc1)c1[nH+]ccn1CCCc1nnn[n-]1
",1.229,0.6895818261609999,4.787970512691479
"COc1c(C)cc(C[NH+]2CCC[C@@H]2CCCO)cc1C
",1.63184,0.8362713085079999,4.421496049179102
"COC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1
",3.644,0.421372145161,2.2399472647107217
"CS(=O)(=O)c1ccc2c(c1)CCCN2Cn1ccc(C(F)(F)F)n1
",2.7157,0.841624508048,2.6059838529410677
"COc1ccc2c(CC(=O)N3CCC[C@H]3c3ccc(F)cc3)cc(=O)oc2c1
",3.8469,0.624062443567,2.6301285001974057
"CCOC(=O)N1CCN(C(=O)C[NH+]2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)CC1
",0.9387,0.745812734422,3.9682137472586128
"O=C(C[C@@H](O)c1cccc(F)c1)N1CCO[C@@H]([C@@H]2CCCO2)C1
",1.6556,0.9229827747,3.441352907819544
"CCNC(=O)c1cc(Cl)ccc1NC(=O)C[NH+]1CCC[C@H]1C
",1.0954,0.7691855455,3.9856791424101994
"Cc1ccccc1-n1c(C)cc(C(=O)NCCCC(N)=O)c1C
",2.39786,0.803646010895,2.020383729017789
"CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2csc(-c3ccco3)n2)cc1
",4.2639999999999985,0.456011512327,3.3388908894810854
"Cc1ccc([C@H](CNC(=O)c2cnc3[nH]nc(C)c3c2)N2CCOCC2)cc1
",2.37804,0.7116061174510001,2.9088627523341586
"COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc1
",4.2609900000000005,0.514202776191,2.3025243883584494
"C[C@H](CCc1ccc(O)cc1)NC(=O)Nc1ccccc1F
",3.6741,0.767453856353,2.2555981402649254
"CC[C@@H]1CCCCN1C(=O)CNc1ccccc1C(=O)NC(C)C
",3.0278,0.8329009535340001,2.50831819408274
"CC(C)C[C@H](C)N(C)C(=O)Nc1ccccc1CC(N)=O
",2.6127,0.8425158257600001,2.65034449354933
"CSc1ccc(NC(=O)C[NH+]2CCC([C@H](O)c3nccn3C)CC2)cc1
",1.109,0.670337007,3.997240252690713
"CC[C@@H](Oc1cccc(N)c1)C(=O)c1cc(OC)c(Cl)cc1OC
",3.9797,0.583345778437,2.6968729378464413
"CCn1nccc1[C@@H](C)[NH2+]Cc1cc(C(F)(F)F)n[nH]1
",1.4695,0.8835271019930001,4.2284426425345725
"CC(C)c1nc(CCNC(=O)N[C@@H](CO)c2ccco2)cs1
",2.4348,0.729982985614,3.0634050881557435
"CO[C@@H](C)c1noc(C[NH+]2CCCN(Cc3n[nH]c(=O)[nH]3)CC2)n1
",-1.5208,0.620087317597,4.934753203501524
"COC[C@](C)(C#N)NS(=O)(=O)c1ccc(CC(C)C)cc1
",2.09208,0.839557362826,2.8643541089339464
"COc1cccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)c1
",5.04322,0.538693793612,2.0401066119237097
"O=C(NCc1cccc(Cn2ccnc2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.0945,0.387680793656,2.2181171600472784
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1cn(-c2ccccc2Br)nn1
",2.5859,0.438030691957,2.3749413464534044
"O=C(Nc1ccc2c(c1)nc1n2CC[NH+](CCc2ccccc2)C1)c1ccco1
",2.5228,0.552303565554,3.5981542178430885
"CNC(=O)NCC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1
",0.4075,0.833037548362,2.05865071443778
"CNC(=S)n1nnc2cc(Cl)ccc21
",1.4371,0.697748790968,2.569920822378529
"CC(C)OCCC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",2.9685,0.840575403926,1.9971812450615936
"CC(C)(C)OC(=O)N1CCC[C@H]1COCc1ccc(Cl)nn1
",3.0461,0.8403952855769999,2.9706433259623597
"Cc1cc(C(=O)N2CC[NH+](CCC(C)C)CC2)c2c(=O)[nH]n(C)c2n1
",-0.04318,0.8396680480959999,3.80192481477196
"CCc1noc(CN2C(=O)CC3(CCCCC3)C2=O)n1
",1.8414,0.793114172408,3.060486882505128
"O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1cccs1
",4.6583,0.808377739974,1.9241324695418582
"Nc1c(Cl)cc(Cl)cc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
",2.9535,0.556204197522,2.2602880180354443
"CCCNC(=O)NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
",2.83988,0.8417541922030001,1.9152956565450072
"CC[C@H]([NH2+][C@H]1CCO[C@]2(CCSC2)C1)c1cccc(Cl)c1
",3.4092,0.898739469753,5.173750311122149
"CCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
",3.8474,0.792125778534,2.0183834009876094
"C[NH+]1CCC[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2F)CC1
",0.5614,0.763540917784,5.895217846345799
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2cnc3ccc(C)cn3c2=O)C1
",0.38972,0.873069130936,3.793692768634463
"CC(C)[C@@H](CO)NC(=O)C(=O)Nc1ccc(Br)c(F)c1
",1.6598,0.731225554724,2.6968162538289384
"Cc1ccc(OC/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2)c(C)c1
",1.70162,0.611928596382,2.636120216577432
"C[C@]1(c2cnccn2)C[NH+]=C(N)N1C[C@H]1CCCO1
",-1.4183,0.739542676228,4.485444247262231
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](Cc2ccccc2)c2sccc2C)C1
",2.70752,0.8157466534350001,3.8733325888654058
"Cc1cccc(N2CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2=O)c1C
",2.7014400000000003,0.841348692018,2.7322957660241123
"Cc1cccc(C(=O)NC2CCN(C(=S)Nc3ccc(F)cc3)CC2)c1
",3.72532,0.7843980455230001,1.946779801313971
"O=CC1=C(C2(C(F)(F)F)OCCO2)[C@H]2CCC[C@@H]12
",2.2172,0.717639752282,4.2760827017576
"COc1cc([C@@H](C)[NH2+][C@H]2C=CCCC2)cc(OC)c1OC
",2.4455,0.818851143864,3.9497862182317536
"COCOc1ccc(OC)cc1C[NH+]1CC[C@H](c2ccc(F)cc2)C1
",2.3894,0.781913891476,3.8977575888654057
"O=C1C[C@@H](N2CCN(c3cccc[nH+]3)CC2)C(=O)N1c1cccc(Br)c1
",1.7173,0.721167751593,3.6118205603830202
"COc1ccc(N2CCN(C(=O)Cn3c(Nc4cccc(F)c4)nc(C)cc3=O)CC2)cc1
",2.79182,0.617208703662,2.33082222379419
"CCC1(CC)CCN(c2ccc(C[NH2+]C)cc2F)C1
",2.5354,0.865544296683,3.3955281888075355
"CCc1nc(-c2ccc(N3CCN(C(=O)C4CCCC4)CC3)[nH+]c2)no1
",1.9519,0.8414962284980001,3.1587193680061714
"CC(=O)N[C@H](C)C(=O)N1CCOC[C@@H]1C1CC1
",0.1484,0.783387364222,3.196623101753401
"COC[C@@H](C)NS(=O)(=O)c1c(C)noc1C
",0.60464,0.840474694739,2.797697700113844
"Cc1cc(C)c(C(=O)N[C@H]2CCC[NH2+][C@@H]2C)c(C)c1
",1.45596,0.839867375916,3.937812692662985
"CC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2-n2ncc(C#N)c2N)cc1
",2.92288,0.670684663014,3.1766668849149458
"CC(=O)c1cccc(NC(=O)N(Cc2ccco2)C[C@H]2CCCO2)c1
",3.6953,0.790250999809,2.635319691711386
"CS(=O)(=O)C[C@@H](NC(=O)NC[C@H]1CC=CCC1)c1ccccc1
",2.4278,0.783470392853,3.1726028120531296
"CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccccn2)C3)c1
",1.7998,0.884020799344,4.745531737767645
"Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3cnccn3)ccc1O2
",3.41962,0.741445323863,2.3153878998999597
"Cc1cccn2cc(COC(=O)CCc3c[nH]c4ccccc34)nc12
",3.80002,0.548026837561,2.3189884332261688
"COc1ccc([C@@H](NC(=O)N2CCc3ccc(C)cc32)C2CCOCC2)cc1
",4.24362,0.8281796417589999,2.7960610429324504
"Cc1cc(C[NH+]2CCC(C(=O)N[C@H](C)C(C)C)CC2)c(OC(F)F)cc1C
",2.86044,0.754728724003,3.993494575433882
"C[C@H](Nc1cc(C(=O)NC2CC2)c2ccccc2n1)c1ccccn1
",3.6951,0.726891114334,2.593460076326769
"Cc1ccc(CC(=O)N[C@H]2CCC[NH2+][C@@H]2C)cc1C
",1.07644,0.851238446618,3.7974174152263434
"CCN(CCC#N)C(=O)CNc1cc(CO)ccc1Cl
",2.00638,0.810634191123,2.3840808303564724
"C[C@H](C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1)n1cncn1
",2.0356,0.8862472840919999,2.9407216710127706
"CC(C)[NH2+]CCCc1cccc(OC(C)C)c1
",2.3782,0.7231464991329999,2.9784616718569232
"CN1C(=O)C[C@@H](Nc2ccc(OC(F)F)cn2)[C@@H]1c1ccc(F)cc1
",3.2060000000000004,0.8852756816840001,3.3558613251291423
"CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCC(CC(N)=O)CC1
",-0.5401,0.630595850914,4.495867513407852
"Cc1c(Cl)cccc1-n1ccc2nc(N3CCCCC3)ncc2c1=O
",3.73282,0.683088261941,2.371685851561258
"N#C[C@@H]1C[C@H]2C(=O)c3ccccc3[C@@H]1N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.15908,0.5951413573759999,4.44083353328858
"COc1ccccc1C(=O)NCC(=O)N1CCC(Cc2ccccc2)CC1
",2.9063,0.848008874567,1.8755691571042927
"NC1=[NH+]C[C@@H](c2ccc3ncccc3c2)N1
",-0.7256,0.6113000933730001,3.831087225482092
"O=C(NCc1cccs1)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1
",3.2391,0.897708079868,3.0829075943663917
"Cc1ccccc1CC(C)(C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
",3.34392,0.5929407870269999,2.3174231818780004
"Cc1ccnc(Nc2ncnc(N3CCCC[C@@H]3C)c2N)c1
",2.88462,0.899473025162,2.884397856677545
"NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1N
",2.8052,0.469257009355,3.0977408941116065
"Cc1ncsc1C(=O)N(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1
",2.5350200000000003,0.7497421195720001,4.097933232678985
"Cc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1C
",4.58334,0.432693943972,2.2660745077982014
"COc1ccc(Cl)cc1C(=O)Nc1ccn(C)n1
",2.3344,0.927808300102,1.9354301952226844
"C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCc1ccc(F)cc1
",2.5123,0.787457193245,2.2971569444586386
"Cc1ccn2/c(=N/C(=O)[C@@H]3C[C@@H]3c3c(F)cccc3F)[nH]nc2c1
",2.48002,0.784759763663,3.8929016001176966
"Cc1cccc(C(N)=O)c1NCc1cn2cccc(C)c2[nH+]1
",2.08124,0.7764051397380001,3.3914548708344
"Cc1ccnc(NNC(=O)[C@H]2CCOC2)c1
",0.8696200000000001,0.7548453781159999,2.897729138240935
"COC(=O)NCCOC(=O)c1cnn(C)c1-n1c(C)ccc1C
",1.34044,0.6706680608910001,2.608377135611196
"CCN(CC)C(=O)Cc1ccc(NC(=O)N(C)CCC#N)cc1
",2.47488,0.8386208004119999,2.1886166960507563
"Cn1nccc1CNC(=O)C(=O)Nc1ccccc1-n1cccn1
",0.8607,0.706975873274,2.378105713689015
"CCN1c2ncccc2C(=O)NC12CCN(C(=O)[C@@H](C)c1n[nH]c(=O)c3ccccc13)CC2
",2.0102,0.639941582477,3.8832609351910112
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Cl)c3)CC2)c(C)c1
",4.54336,0.6974452525720001,2.608785546434284
"COC[C@](C)(O)Cc1ccc(OC)c(OC)c1
",1.6437,0.827854293205,2.5383559403853333
"CCOc1ccccc1C(=O)N1CCN(C(=O)Nc2cc(C)ccc2C)CC1
",3.69204,0.854343925343,1.9111446430073575
"Cc1cc(NC(=O)N2CCC[C@H]3CCC[C@H]32)ccc1OC1CCOCC1
",4.34922,0.8371914698240001,3.0640210648244888
"COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCOCC2)cc1
",2.3421,0.685078572939,2.188163144161839
"C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(-c2ccc(Cl)cc2)s1
",3.1704,0.846838279308,3.636708951832453
"C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cnc(C(C)(C)C)nc1
",1.8749,0.875119524658,3.054822147945924
"Nc1c([N+](=O)[O-])cnn1Cc1ccc(C2CC2)cc1
",2.2992,0.674040546313,2.2440350102879436
"CC(C)C1=NN2C(=N)/C(=C/c3cccn3-c3cc(Cl)cc(Cl)c3)C(=O)N=C2S1
",5.05927,0.661441047449,3.0742607991005317
"CSc1ccc(CN(C)C(=O)CNC(=O)c2ccc(F)cc2F)cc1
",3.0751,0.792092207599,2.069648560591359
"O=C1N[C@@H](C(=O)N(CC2CC2)CC2CC2)CS1
",1.46,0.8158772618019999,3.2955212075880658
"Cc1ccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c(C)c1
",4.86684,0.6902370799359999,1.851490239426912
"CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)ccc21
",2.9218,0.732150043134,2.241038373537334
"O=C1C[C@@H]([C@H]2CCCO2)C(=O)O1
",0.2551,0.428037307853,3.5666252896622126
"CC[C@@H]([NH3+])Cc1cc(C)c(OC/C(Cl)=C/Cl)c(C)c1
",3.5642400000000003,0.836105574876,3.915809932995913
"CO[C@]1(C)C[C@H](N(C)C(=O)c2cc(NC(C)=O)ccc2F)C1(C)C
",3.0597,0.908468269139,3.472031464371089
"C[C@@H]1C[C@@H]1C(=O)N(C)[C@@H]1CCc2ccccc21
",2.7883,0.758691567848,3.165173214677637
"C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)[C@H](C)N1CCOCC1
",1.6524,0.8888573027660001,2.981919669038753
"O=C(c1cc2cccc([N+](=O)[O-])c2[n-]1)N(Cc1ccncc1)C1CC1
",2.905,0.523606726962,3.243717108332656
"COC(=O)CN(CC#N)Cc1ccc([S@](C)=O)cc1
",0.92258,0.580817964312,3.0182537895918053
"O=[N+]([O-])c1cccc(/C=N/[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
",4.6515,0.297365024884,3.1607937507355803
"COc1cccc(-c2noc(-c3ccc(OC(C)C)cc3)n2)c1
",4.1994,0.678706742121,1.8883901226241842
"O=C(Cc1cccs1)N1CCS[C@H]1c1ccc(F)cc1
",3.7039,0.837466989535,2.719867937928832
"COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1
",4.426,0.600487095206,1.8551726138289184
"O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1N1CCCC1)c1cc(Cl)ccc1Cl
",0.5361,0.7970532172920001,4.00235850328685
"O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1cccnc1
",4.3565,0.232881620456,2.190480577222637
"COc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccoc2)cc1
",1.9419,0.730796479046,3.5057014368093413
"O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N1C[C@@H]2CC=CC[C@H]2C1
",3.1732,0.656703175908,3.506847156831686
"CS[C@@H](C)C[NH2+][C@H]1CC(C)(C)Oc2cc(F)ccc21
",2.7428,0.914953237359,4.466144645325707
"Cn1nnnc1SCC(=O)NCc1c(F)c(F)cc(F)c1F
",1.175,0.510832835385,2.544648741802142
"CC(C)C[NH2+]Cc1cn([C@H]2CCO[C@]3(CCOC3)C2)nn1
",0.5081,0.8765495492100001,5.183434380736383
"C[C@H](Oc1cccc(C=O)c1)C(=O)NCc1ccc(C(F)(F)F)cc1
",3.6016,0.7889273202930001,2.4691496248217533
"O[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]1CCOC2(CCC2)C1
",4.0881,0.857984618364,3.7144440254726527
"Cc1cc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)no1
",4.05912,0.497347196441,2.2028944237836683
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.13402,0.808679045756,2.904155072921656
"CC1(C(=O)N2CC[C@H](C(=O)[O-])C2)CCCC1
",0.1651,0.688438580986,3.3672980497641936
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)[C@H]1CC=CCC1
",2.565,0.845574216445,3.3158475386750794
"O=C(Cc1ccccc1)Nc1ccc2[nH]c(=O)sc2c1
",2.7708,0.772099808577,1.946511551359608
"O=S(=O)(CC[C@@H](O)c1cccs1)c1ccccc1
",2.6455,0.913723690627,2.5546080896714543
"COc1ccc2c(c1)=[NH+]C(=O)[C@@H](C1C3=C(CC(C)(C)CC3=O)OC3=C1C(=O)CC(C)(C)C3)C=2
",1.2651,0.745352024424,4.319962544043598
"O=C([O-])c1cc(F)c(OCc2ccc(Br)cc2)c(F)c1
",2.6698,0.8551221552860001,2.4479594317550752
"Cc1ccc2nc(SCC(=O)N[C@@H](C)C3=CNN(c4ccccc4)[C@@H]3C)[nH]c2c1
",3.76532,0.5267483964459999,3.494466176897663
"O=c1[nH]c2ccc(S(=O)(=O)NC3CC3)cc2c2ccccc12
",2.122,0.7296183991930001,2.03310028026368
"COCCN(Cc1ccccn1)C(=O)Nc1ccc(C)c(C(F)(F)F)c1
",4.08932,0.8055205477230001,2.2527698740790445
"CC(C)[C@H]([NH3+])c1n[nH]c(-c2ccco2)n1
",1.0037,0.798420510778,3.918369156756242
"COC(=O)[C@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@@H]1C
",1.9857,0.802927213857,3.0783173471262373
"COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCCCC2)CC1
",4.5261,0.692557443589,3.233404705621295
"O=C1C[C@H](C(=O)N2CCC[C@@H](n3cccn3)C2)CN1CC1CC1
",1.3051,0.850768550134,3.304180391396864
"CN(CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)NC[C@@H]1CCCO1
",1.5719,0.697894733152,2.973023622248298
"Cc1ccc(CNC(=O)c2nnc(CSc3nccn3-c3cc(C)cc(C)c3)s2)cc1
",4.87136,0.389893971982,2.523857204034549
"CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1
",3.8524,0.636074771406,3.1302259750646897
"Cc1ccc(S(=O)(=O)NCc2cccnc2OC(C)C)cc1[N+](=O)[O-]
",2.56392,0.594790697089,2.269201914909674
"NC(=O)CC1CCN(C(=O)/C=C/c2ccc(Cl)s2)CC1
",2.5287,0.866941986159,2.4617685426441853
"C[C@H]1CCC[C@H](C[NH2+]Cc2cccnc2N2CCC[C@H](C(N)=O)C2)C1
",1.673,0.830135223441,4.072347762630743
"Cc1ccc(-c2ccc(N)cc2)c(C)c1
",3.55264,0.678381716112,1.55929905286985
"CC(=O)[C@H](C)n1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
",4.0152199999999985,0.680154769349,3.0194788732312388
"Cc1nn(C)c(C)c1C(=O)NNC(=O)[C@H](C)Oc1cccc(Br)c1
",2.02794,0.78008294607,2.7000587151460635
"O=c1[nH]c2ccc(O)cc2o1
",0.8267,0.594849100439,2.3153760186793626
"O=C([O-])CCS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
",-0.9652,0.8010438044820001,2.9560060068396385
"CCOC(=O)CN1C(=O)/C(=C2/SC(=N)NC2=O)c2ccccc21
",1.10517,0.6465805607630001,2.803643378743065
"Fc1cc(CNc2cc(-n3ccnc3)ncn2)ccc1Oc1cccnc1
",3.6008,0.5504415975770001,2.494277307991867
"Cc1cc(C)cc(CSc2ncc(C#N)c(N)n2)c1
",2.83962,0.68044070206,2.4156175937422244
"C[C@H]1CCCCC[C@@H]1[NH2+]CCSc1ccccc1
",3.3109,0.4815861743680001,3.825740936880968
"CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)NCCc1ncnn1C
",1.1773,0.7991658531999999,2.7338458159741634
"O=C([C@H]1C[C@H]1c1ccc(F)cc1)N(Cc1ccncc1)Cc1cccnc1
",3.9482,0.64509920735,2.9301004742151964
"COc1ccc2sc(OC3CCN(C(=O)NCc4ccc(OC)c(OC)c4)CC3)nc2c1
",4.0751,0.5545970622959999,2.380755889553127
"CCCCS[C@@H](C)C(=O)NCc1nc(C)sc1C
",3.29794,0.76850140104,3.0499527198312117
"C[C@H](c1ccco1)N(C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",3.7405,0.894533688466,2.554891035156672
"Cc1ccc(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)no2)cc1C
",4.22394,0.502109154633,2.338201673657979
"CC(C)(Cl)/N=N/C(C)(C)Cl
",3.3884,0.34883279218,3.67212321282936
"C[C@H]1CCN(c2c(Br)cncc2[N+](=O)[O-])C[C@@H]1O
",1.9594,0.66999662931,3.552556001600616
"CCOCCn1nc(C)cc1C(=O)N1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1
",2.34612,0.784109922413,4.470169628169812
"O=C(C1CCN(c2nc3c(F)cccc3s2)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",2.5016,0.7241139829979999,2.9198929283679096
"O=C(Cc1ccc(N2CCCC2=O)cc1)NNc1ccc(F)cc1
",2.6383,0.827293434164,2.0057164160301517
"O=C(Nc1ccc(F)cc1)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",1.646,0.838345471864,3.0235888257936843
"C[C@H]1CC(C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H](C)O1
",3.3359,0.778133807323,3.475946807661442
"CCS(=O)(=O)N1CCN(CCn2cc[nH+]c2C)CC1
",-0.42208,0.766632575138,3.4008001771965053
"CC/C=C/COC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",3.1873,0.609353882418,2.6019233172659733
"CC(C)(C)c1ccc([C@H](C#N)NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
",4.32728,0.782056248826,2.5570664597378663
"O=C(c1csc(Nc2cccc(Cl)c2)n1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",3.0035,0.813896619228,2.7708063420777496
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O
",2.4849,0.784856396559,2.6212756257773187
"CN1C(=O)[C@@](O)([C@@H]2C[C@H](C(C)(C)C)CCC2=O)c2ccccc21
",2.8821,0.859875222202,3.5687794135718574
"CC(C)(C)c1cc(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)nc([O-])n1
",1.9658,0.798777644259,4.956693054743238
"Cc1nc2cc(NC(=O)C(=O)NCC(C)(C)C3CCCCC3)ccc2o1
",3.79742,0.790641361556,2.5845761701802044
"Cc1csc(-c2ccc(C(=O)NNc3cc(C#N)cc(Cl)n3)cc2)n1
",3.7955,0.522597129563,2.5061324929480406
"Cc1[nH]ncc1CCC[NH2+]Cc1ccccc1C(F)(F)F
",2.43312,0.790423584764,3.3142089398585064
"CCc1ccc2nc(COC(C)C)[nH]c(=O)c2c1
",2.4105,0.901052688773,2.3289960413765307
"Cc1occc1C(=O)NC1CC[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1
",1.20052,0.592210384144,3.914094577222636
"CC(C)c1nn(C)c2sc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)cc12
",2.5347,0.7106868565090001,3.3978155601497315
"COc1ccc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3ccccc3)c2c1
",3.2748,0.48193686943,2.173008111553997
"CCN1CCN(C(=O)[C@H](C)[NH+]2CCCN(C(=O)c3ccncc3)CC2)CC1
",-0.635,0.794516216181,3.9114742725687432
"CC(C)C[C@@H](CO)NC(=O)C1C[C@H](C)O[C@@H](C)C1
",1.7132,0.7942499592319999,3.4592042601383253
"CC(=O)Nc1c(C)cc(NC(=O)NC2(C)CCC(C)CC2)cc1C
",4.35214,0.737926844833,2.4941014430432737
"C[S@](=O)c1ccc(CNC(=O)c2ccc(Cl)nc2Cl)cc1
",3.0558,0.858292564794,2.747609290821025
"Cc1n[nH]c(C)c1[C@H]1CCC[NH+]1Cc1nnc(C)n1C
",0.38346,0.8698785034309999,4.831043027201081
"CS(=O)(=O)c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
",3.111,0.562844554268,2.849273614608311
"CCC(CC)NC(=O)c1nn(CC)c(=O)c2ccccc12
",2.3348,0.918762795604,2.101883408230579
"CCOc1cc(NC(=O)C2(C#N)CCCC2)c([N+](=O)[O-])cc1OCC
",3.41468,0.5847173692059999,2.528933510424133
"C[C@H](c1ccco1)N(C)C(=O)CCC(=O)c1cc(Cl)sc1Cl
",4.8304,0.663204736531,3.0522464281061152
"C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCN(c3cc(C)[nH+]c(C)c3)CC1)C2
",3.1486400000000003,0.7548516642470001,4.968888348687341
"Cc1cc(C(=O)c2ccc(Br)o2)sc1C
",3.95144,0.755232423759,2.5425897792166747
"CC(=O)c1c(C)nc(C)nc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",3.32904,0.492332795982,3.3822320819234104
"Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@H]2c1ccccc1Cl
",3.6329,0.619447291921,2.8106616667645814
"COc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
",3.67922,0.853294255182,2.2628802065305536
"O[C@H](Cc1ccc(F)cc1Cl)[C@@H]1CSCCO1
",2.5145,0.918640077881,3.514619088375473
"CCCc1cnc(N)c(Br)n1
",1.7738,0.825000519387,2.793321874758768
"CC[C@H](C)N1C(=O)c2ccccc2N[C@@]1(C)c1cccc([N+](=O)[O-])c1
",4.1339,0.645332139234,3.2818144450526963
"Cc1c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)ccn1CCO
",2.47332,0.817102416554,2.3170691676263817
"Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)COc3ccccc3)C2)CC1
",3.18702,0.7703177258689999,2.4621929698161487
"CC(C)C[C@H](CNc1cccc(F)c1C#N)CC(=O)[O-]
",1.91158,0.830613673528,3.3064573278492584
"Cc1n[nH]c(-c2cccc(CNC(=O)[C@H](C)Cc3cccc(Cl)c3)c2)n1
",3.92852,0.668876447593,2.8647988805493405
"Cl/C(=C\c1ccccc1)c1ccc2ccccc2n1
",4.9717,0.610453513224,2.002187954513529
"C[C@@H]1CCc2c(ccc3ccccc23)C1=O
",3.6048,0.632507699317,2.5111625830569886
"COCc1nc2n(n1)C[C@@H]([NH2+][C@@H]1CCc3cc(Cl)ccc31)CC2
",1.6436,0.93297580778,4.407215356431828
"CCN(C(=O)c1cncc(Br)c1)c1ccc2ccccc2c1
",4.664,0.6541119656459999,2.098376104439504
"CN1CCO[C@H](C(=O)NCc2ccnc(OC(C)(C)C)c2)C1
",1.2057,0.91658598166,3.0632672856092675
"Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCCCC1
",1.87142,0.861660620121,1.8857318795414808
"CCc1cnc(CCNC(=O)Nc2ccc3nc(C4CC4)oc3c2)s1
",4.0883,0.671062637396,2.567366620792028
"CNC(=O)c1ccn(-c2cccc(F)c2C#N)n1
",1.24268,0.8738011801109999,2.3962966567611463
"Cc1c(Cl)cccc1-n1ccnc1SCc1n[nH]c(=O)[nH]1
",2.53782,0.7224377753829999,2.796205158893708
"COc1cccc(NC(=O)Cc2c[nH]c3c(C)cccc23)c1
",3.66612,0.7504302458609999,1.9274552253186243
"CC1=NN2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)N=C2SC1=O
",1.7832,0.4729628659440001,2.9573458035928084
"Cc1ccc(C)c(SCC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)c1
",4.36774,0.762307099064,2.607037757888216
"CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C\Nc1cccc(Br)c1
",3.3621800000000004,0.638224909484,2.6061452320309058
"Cc1ccc(F)c(NC(=O)C(=O)NCCC[NH+]2CCCCCC2)c1
",1.03782,0.563310834686,3.3123233017275755
"CC(C)N(C)C(=O)C1CC[NH+]([C@H](C)C(=O)NCCc2c[nH]c3ccccc23)CC1
",1.3768,0.665383574763,3.8179132915858833
"CCc1ccccc1-n1cnnc1SCC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.1036,0.722099460161,3.906328149844732
"C=CCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1
",3.06618,0.850902767738,3.0668216215157127
"Cc1ccc2c([O-])c(C(=O)N(C)C[C@@H]3CCCO3)cnc2n1
",1.26282,0.8624491725799999,3.351670844979564
"CC(C)Oc1cccnc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.1684,0.664909648021,2.1710782345122954
"O[C@@H](CSc1ccc(Cl)cc1)Cc1nc2ccccc2s1
",4.6454,0.658575338141,2.606617561465022
"COC(=O)c1c(NC(=O)N/N=C\c2cccc(OC)c2OC)sc2c1CCCC2
",3.5863,0.414700782639,2.445084433716348
"C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1[NH2+]CC1(Cc2ccccc2)CCC1
",3.2684,0.804273053949,3.768171360291148
"CN(Cc1nnc2ccccn12)c1cccc[nH+]1
",1.1798,0.698943037203,3.5333669499396656
"Cn1c(CNC(=O)Cc2csc(-c3cccnc3)n2)n[nH]c1=S
",1.85509,0.693008287525,2.557828584162644
"O=C1C[C@@H](c2ccccc2)N(C(=O)c2ccnc(OC3CCC3)c2)CCN1
",2.7163,0.900020856322,2.8812461925206936
"Cc1cccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2)c1
",1.51552,0.7391747563869999,3.708466805418968
"Nc1cc2c3c(c1)CCC[NH+]3CCC2
",0.6776,0.587830549085,4.330472705767184
"C[C@H]1C=C(c2ccccc2)c2ccccc2N(C)/C1=N\S(C)(=O)=O
",3.5623,0.8194615491480001,3.1826816843238426
"COCc1cccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1
",4.2438,0.7367776493529999,2.263700339666091
"CCCSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1
",2.1065,0.58220949829,2.329815458763329
"CCC[NH2+][C@@H](C)c1nnc(-c2csc(I)c2)o1
",2.4371,0.8294398358030001,4.5321994604522216
"CC(C)OCCCNC(=O)c1cnc2c(c1)nc(-c1ccccc1Cl)n2C
",3.8336,0.60674068084,2.3524692816760773
"O=C(NC[C@@H]1Cc2ccccc2O1)[C@H]1CCCN(c2cnccn2)C1
",1.8129,0.92727146182,3.0403226616304777
"CC1=C2C(N)=C(C#N)C(C)=C2C(N)=C1C#N
",1.11936,0.6333334919020001,3.817867156667013
"C[NH+]1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
",0.64358,0.58472415046,4.188708686910242
"CNS(=O)(=O)c1cc(C(=O)N[C@@H]2CCC[C@H]([NH+](C)C)C2)c(C)o1
",-0.31838,0.7067899764569999,4.262556547498825
"C[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1Cl
",3.9847,0.875219498973,2.397174744959264
"NC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)CC1
",0.9497,0.834945835643,2.08718628609169
"O=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1Cl
",4.8991,0.803335264047,1.5216434259919147
"N#C[C@@H](Nc1ccc(Cl)c(Br)c1)[C@H]1CCCOC1
",3.833180000000001,0.887689893483,3.4425308284544336
"CCCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](C)[NH2+][C@@H]2C)cc1
",1.4202,0.872625922163,3.916662494366377
"O=C(Nc1cnn(Cc2ccccc2)c1)N1C[C@H]2CC=CC[C@@H]2C1
",3.3613,0.864356203289,3.1326212801890754
"C[C@H]1CCCC[NH+]1Cc1ccccc1CNCc1cnc(N(C)C)s1
",2.4562,0.79615424769,4.210872973480791
"Cc1ccc2ncn(CC(=O)N(C)Cc3cccc(F)c3)c(=O)c2c1
",2.5026200000000003,0.7329307385870001,2.0813112361766417
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Cc2csc(-c3ccccc3)n2)C1
",1.5344,0.881591929125,3.725831440347912
"CC[C@H](C#N)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
",3.4156800000000005,0.834982979871,2.779416302208233
"C[C@@H]([NH2+][C@H]1CCOC2(CCOCC2)C1)c1ccccc1Cl
",2.6926,0.927357674976,4.614357457659459
"CN(C)C(=O)c1ccc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)[nH]1
",0.4594,0.809932411354,4.345021493638474
"CN(C(=O)COc1ncnc2ccccc12)c1ccccc1
",2.6716,0.7389125167199999,2.0240288860329105
"CCOc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1OCC
",2.5581,0.499105432922,2.3960878865430058
"O=C(NCc1cc(C#CCO)cs1)N1CCCCC1
",1.7874,0.8161968935639999,2.4898542582098315
"O=C([O-])[C@@H]1CCCC[C@@H]1Sc1ccncc1
",1.4824,0.805227630696,3.6461347611474633
"N#Cc1ccc(C(=O)N2CC[NH2+]CC2)cc1
",-0.42252,0.7187750170999999,3.1995488097964917
"CC(C)[C@H](C)NC(=O)C(=O)Nc1ccccc1COc1ccccc1
",3.3648,0.777400571813,2.381337603799299
"CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)Nc2ccc(Br)cc21
",4.7474,0.802426193095,3.1849510498258926
"C[C@H](Cc1ccsc1)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
",1.305,0.818782639279,2.723769505029191
"O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1cc(Cl)c2c(c1)OCO2
",4.1291,0.593084084636,2.2715599510021214
"C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)c1ccc(F)cc1
",4.8681,0.615535087627,2.4951956588753457
"COc1ccccc1[C@H]1[C@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(CCCc3ccccc3)CC(=O)N21
",0.7455,0.576039950039,4.1454419326207015
"C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(-c2cn[nH]c2)c1
",3.2254,0.560124402844,2.4964353296137904
"Nc1cn(-c2cccc(Cl)c2F)nn1
",1.642,0.788621826009,2.655142124153677
"COc1ccccc1[C@@H]1CCC[NH+]1Cn1nc(-c2ccc(C)s2)ccc1=O
",2.66632,0.735245218768,4.084683202100749
"CC(C)(C)c1ccc(C(=O)NCc2cnn3ccccc23)cc1
",3.5618,0.7845426990559999,2.105290542204603
"COC(=O)C1CCN(C(=O)C[NH+]2CCC[C@H]2Cc2ccccc2)CC1
",0.688,0.813167122027,3.898903742711559
"C[C@H]([NH2+]Cc1ccon1)c1ccc(Cl)c(Cl)c1
",2.806,0.923545751742,3.9042792681445313
"COC(=O)[C@@]1(F)CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2F)C1
",2.1819,0.8021592508670001,3.657723936790573
"c1cc(-c2nc3cc(Oc4ccc5oc(-c6ccncc6)nc5c4)ccc3o2)ccn1
",5.8853,0.355912551003,2.4250654902028934
"CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)NC2(C#N)CC2)C1
",1.85218,0.835886774805,3.2690354126813723
"N#Cc1c(F)cccc1N1CCN(Cc2csc(Cc3ccccc3)n2)CC1
",4.06688,0.632426044954,2.2683360624863016
"CN1CCN(c2ccccc2N)C(C)(C)C1=O
",1.3258,0.752644232917,2.5581505283288504
"CCc1nn2c(=O)cc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)nc2s1
",0.9468,0.590402904648,2.7415251691264637
"Cc1cc(C)nc([C@H](C#N)C(=O)[C@@H](C)Cc2cccs2)n1
",3.21002,0.837033501726,3.5341804770997127
"N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
",4.54968,0.373899096257,1.9986350173394831
"Cc1ccc(C[NH+]2CCN(CCN3C(=O)CCC3=O)CC2)cc1C
",0.15294000000000002,0.802367036778,3.4354787315918287
"CN(C)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1
",-0.857,0.7020425586229999,3.64165567949761
"CCCN(CC1CC1)C(=O)[C@H](C)Sc1nc(C)cc(N)n1
",2.49642,0.61803578779,2.993298108355578
"CC(C)c1noc(CCCNC(=O)N[C@H]2c3cccc(F)c3CC[C@H]2C)n1
",3.8875,0.727496988702,3.461633933959984
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCC(=O)NCc4ccc(F)cc4)N3N2)cc1
",3.2434,0.680767658382,3.717800030362033
"CCc1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1
",2.9621,0.621462078318,1.902756049494449
"O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1ccccn1
",3.1338,0.787675016645,2.6322118954535885
"COc1cccc(C2(CNC(=O)c3cc(C#N)cn3C)CCCC2)c1
",3.14718,0.898756315178,2.5887335763716592
"CNC(=O)c1cc(NCc2[nH+]c(C)ccc2[O-])ccc1Cl
",1.5078200000000002,0.907063188622,3.554464310087342
"CCC(CC)n1ccc(C[C@H]([NH3+])[C@@H]2CSCCS2)n1
",2.2458,0.878270966561,4.533527091085077
"COc1ccc(CNC(=O)C(=O)Nc2c(C)cccc2C(C)C)cn1
",2.77692,0.814862522166,2.1583040789860064
"CC(C)CNC(=O)C(=O)Nc1cccc(CO[C@H]2CCC[C@H](C)C2)c1
",3.4926,0.757625140623,2.885705281173097
"CC[C@@H](C(=O)NCCn1nc(-n2nc(C)cc2C)ccc1=O)c1ccccc1
",2.35584,0.683820782254,2.834516068357095
"O=[N+]([O-])c1ccc(F)cc1COc1ccc(CO)cc1
",2.8052,0.669092660412,1.8861789822046264
"Nc1c(C(=O)NCCn2cccn2)cccc1C(F)(F)F
",1.9141,0.851995606447,2.3480632490793845
"COc1ccc(C[NH+](Cc2ccncc2)C2CC2)cc1[N+](=O)[O-]
",1.7459,0.6289179760220001,3.753418465194967
"c1ccc(-c2ccc([C@H]3C[C@H](c4cccs4)n4nnnc4N3)cc2)cc1
",4.5479,0.5574180401950001,3.3897032977737247
"CCc1n[n-]c([S@@](=O)[C@@H](C)C(=O)Nc2ccccc2Cl)n1
",1.7844,0.911776598939,4.083027691953825
"COC(=O)[C@H](N[C@H](C)c1ccc(F)c(Cl)c1)c1cccc(C#N)c1
",3.915680000000001,0.805780458328,2.999923772063397
"Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(c2cc[nH+]cc2)C1
",1.258,0.733012187045,3.956982678809702
"COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1
",3.9735,0.330546524502,2.6119621412855523
"Cn1nc(C(=O)Cl)cc1-c1ccccc1
",2.4661,0.728681848864,2.1422089429797406
"Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C2=O
",2.52802,0.503683662878,1.9676064125405848
"CC(=O)Nc1cccc2c1CCN(C(=O)Nc1nccs1)C2
",2.6917,0.8904640527509999,2.3100222582856578
"COC(=O)Cc1ccccc1NC(=O)/C=C/c1ccc(C)o1
",2.95542,0.674121852605,2.1439566078071035
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1cccc(C#N)c1
",3.63758,0.819689021713,2.4996644785085778
"C[NH+]1CCC[C@@H](CNC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)[C@H]1c1cccs1
",2.0113,0.8657111139299999,5.024805123525741
"CC(C)C[C@@H]1CCCN1c1nc(C2CC2)ns1
",3.4304,0.803684883479,3.2630840758368382
"CC[C@@H](NC(=O)N[C@H](C)c1nc(C(C)(C)C)no1)c1cccc(Cl)c1
",4.532,0.780361260363,3.166535416919704
"CSCC(=O)N[C@@H](C)Cc1c(Cl)cccc1Cl
",3.4036,0.882829887,2.582982696238176
"CC(=O)[C@H](C)Sc1nnc(-c2ccccc2)n1Cc1ccco1
",3.656,0.629484285656,2.602635151585501
"C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1
",3.18838,0.915403734805,2.10892600916794
"CCN(Cc1cccc(C)c1)C(=O)NC[C@H]1CCC[NH+]1CC
",1.59372,0.8300053316680001,4.115307625508274
"CN(C)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cc1
",1.0234,0.850987327165,3.3137735805479887
"Cc1occc1-c1nnc(SCc2ccc3ccccc3n2)n1C
",4.2240199999999986,0.501314134791,2.3449073094845243
"C[C@@H](C(N)=S)N1CCN(c2ccc3nccnc3n2)CC1
",0.8214,0.8551711436949999,2.9417051528899893
"CN(C(=O)C[NH+](C)CCCc1n[nH]c(N)c1C#N)c1nccs1
",-0.56962,0.652689840852,4.559323132354732
"C#CCN(CC(=O)[O-])C(=O)N[C@@H](C)CCCC
",-0.0402,0.652255849271,3.6385234989137616
"Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N/N=C\c3cccn3C)CC2)cc1
",-0.62698,0.5176110985100001,3.440233250602292
"Cc1nc2ccccc2nc1CS(=O)(=O)[C@H](C(=O)N1CCCC1)c1ccccc1
",3.21672,0.636473524989,2.8687989470281643
"COc1cccc(N2CCN(c3nc(C)nc4[nH]ccc34)CC2)c1
",2.6015200000000003,0.800548161262,2.2729923644295784
"O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NC1CC1
",1.1796,0.497106267919,3.105751736065089
"CSC1(C#N)CCN(C(=O)C2(CC(C)C)CCCC2)CC1
",3.84068,0.767412577986,3.0960706761350867
"CCc1ccsc1C(=O)c1c[nH]c(C(=O)[O-])c1
",1.2331,0.83690049603,3.0890894950975127
"O=C(COC(=O)C1=NN=CC1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1
",-0.7648,0.7552777110009999,4.120319807346583
"C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N(C)C1CCS(=O)CC1
",2.3397,0.8007083949699999,4.0068725739419735
"C[C@@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1
",2.9577,0.689362991994,3.8255287976566135
"C[NH+]1CCC[C@H]1C(=O)N1CCN(Cc2cccc(Cl)c2F)CC1
",0.8004,0.895665264482,3.931957841638928
"CCCC(=O)N[C@@H](C)c1cc(OC)c(OC)cc1F
",2.8202,0.857728743539,2.377990928471025
"CC(C)CN(C1CCCC1)S(=O)(=O)c1cccc(Br)c1
",4.0384,0.766091757807,2.1841524387480806
"COc1ccc2o/c(=[NH+]/NC(=O)c3ccncc3)c(C(N)=O)cc2c1
",-0.7384,0.564975956008,3.0579485276175955
"CCC1(CC)CC[NH+](C[C@@H](C[NH3+])C(C)C)C1
",0.5955,0.67971334609,5.6113356867133035
"O=C(N[C@@H]1CCc2ccccc21)c1cnc2ccccn2c1=O
",2.1118,0.7915822135420001,2.6128258519299314
"C=CCNC(=S)NNC(=O)[C@@H](C)c1cccc(F)c1
",1.6105,0.449656165576,2.811003493733816
"O=C([O-])/C=C/c1ccc(NC(=O)CCc2nc(-c3cc(Br)cs3)no2)cc1
",2.895,0.553852510275,2.7560372505493103
"O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C/C=C/c4ccco4)CC3)ccc2o1
",2.5143,0.513057876243,4.1056667174277095
"COc1ccccc1CNC(=O)[C@@H](C)[S@@](=O)Cc1ccon1
",1.6368,0.844935193045,3.3477996850616245
"NC(=O)[C@@H]1CC(=O)N(c2cc(-c3nc4ccccc4o3)ccc2Cl)C1
",2.9864,0.7737824545440001,2.6981246212888514
"COc1ccc(NC(=O)/C(C#N)=C/c2ccc(C#N)cc2)cc1Cl
",3.76596,0.659330020813,2.1210638028419133
"Cc1ccccc1NC(=O)C(=O)NC[C@@H]1CN(CC(C)C)CCO1
",1.40652,0.807785342846,2.596803383520168
"CN(C)c1ccc(CN(CC(F)(F)F)C(=O)CC2CCC2)cc1
",3.8337,0.767412695449,2.2722653312864893
"CSCC(=O)NNC(=O)NCCc1c(C)cc(C)cc1C
",1.84776,0.7318481254989999,2.33942175808399
"C[C@@H]1[C@H](c2ccccc2)CC[NH+]1Cc1cnc(C2CC2)s1
",2.9814,0.909293442623,4.424972334780343
"NC(=O)CCN(C(=O)C1=Cc2cc(F)ccc2OC1)c1ccccc1
",2.5101,0.907675487229,2.4580297843889927
"Cc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4cccc(Cl)c4)CC3)c2c1
",1.32582,0.7219685831970001,3.9670094523377992
"Cc1ccnc2c1nc(N)n2CCCC(N)=O
",0.5874199999999999,0.821817940444,2.511955288878198
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1
",3.4185,0.670527207486,3.3579843484661787
"C[NH+](Cc1ccc([S@](C)=O)cc1)C1CCC1
",0.9912,0.84166047747,4.425824408456675
"Cc1ccc(O[C@H](C)C(=O)NCCS(N)(=O)=O)c(Br)c1
",0.92952,0.795215544413,2.6097422335096336
"CCOc1ccc(OCC(=O)N2CCC[C@@H](C)C2)cc1
",2.7226,0.8263503599619999,2.183507935136708
"CN(Cc1ccccc1)C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
",2.503,0.637374305015,2.83126465404356
"COc1cc([C@H](C)[NH2+]Cc2cccc(NC(=O)N(C)C)c2)ccc1F
",2.7524,0.840377398354,3.3735864141194125
"CC1CCN(C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
",1.5978,0.875646848239,1.925428242943884
"C/C(=N\N=C1/CCc2ccccc21)c1nnn(-c2nonc2N)c1C
",1.70042,0.578405833929,3.0331108515612577
"COc1ccc(N2CCN(CC(=O)NCc3ccccn3)[C@H](C)C2=O)cc1
",1.4437,0.843693661317,2.6401487130770587
"O=C1CCCN1C[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1
",2.5717,0.616778380577,2.66074494179529
"Cn1c([C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)C2)nc2ccccc21
",4.3962,0.647826463005,2.780172543527493
"CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(C(=O)[O-])cc2)cc1
",1.8767,0.6380062156090001,2.3618314125405835
"Cc1ccc(OCC(=O)Nc2ccc(Br)cc2C)cc1
",4.08344,0.8808003504690001,1.5746207404463828
"O=C(CNC(=O)c1ccc(F)cc1F)NNC(=O)CC12CC3CC(CC(C3)C1)C2
",2.4485,0.6576599715470001,3.5719881170183783
"CN(CC1CCOCC1)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12
",3.7005,0.681098460298,2.550185181771353
"Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3Cl)cc2)no1
",3.46612,0.655463114123,2.1280408380625917
"COC(=O)[C@H](C)[NH+]1CCC2(CC1)CC(=O)N(Cc1ccc(F)c(F)c1)C2
",0.9237,0.817730171408,4.471012554379302
"COc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1
",2.4290000000000003,0.704866313459,2.618728142359041
"Cc1ccc(C(=O)NCCNC(=O)Nc2ccc(N(C)C)cc2)cc1F
",2.75162,0.691666235115,1.9318852586944288
"Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C
",4.11544,0.770322485454,2.6766230895944965
"CN1CCO[C@H](C(=O)Cc2ccc[nH+]c2N)C1
",-0.4749,0.7996262388070001,4.335898498913762
"c1ccc2sc(SSN3CCOCC3)nc2c1
",3.2838,0.6253948362699999,2.855648482293045
"O=C1CCCC[C@@H]1[C@@H]1CCC[NH+]1C/C=C/Cl
",1.5455,0.8043170559110001,5.232909466685377
"CC[C@@H](c1ccccc1)[S@@](=O)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",3.8273,0.8319726914059999,3.8423705908127235
"O=C(Nc1cccc(CCC(F)(F)F)c1)N1CCCC[C@@H]1CO
",3.5602,0.86542769309,2.648895728508577
"Clc1ccc(C2=NN3[C@@H]([C@H]4C=C(c5ccccc5)N=N4)NN[C@H]3SC2)cc1
",3.6859,0.807348994639,4.357495372907508
"CC[C@@H]([NH2+]C)c1ccn(CC[NH+](C)C)c1
",-0.7231,0.648589503221,5.584067334188565
"O=C(CN1CCOCC1)N1CCN(c2ccc3c(Cl)ccc(Cl)c3n2)CC1
",2.5224,0.778922621212,2.2645750742640565
"Cn1c(=O)c2c(ncn2CCOC(=O)c2cscn2)n(C)c1=O
",-0.2528,0.630068187235,2.731409724896912
"Cc1cc2c(cc1C)N(Cc1ccc(Cl)cc1)[C@@H](C1=CCC(=O)N=C1)N2
",4.64254,0.822966610133,3.4714400447905027
"COC(=O)CC(=O)N1CC[NH+](C2CCCCCC2)CC1
",-0.0005999999999990001,0.463488285531,3.7166753095614786
"S=c1n(C[NH+]2CCC(c3nc4ccccc4o3)CC2)nc(C2CC2)n1-c1ccccc1
",3.84189,0.471731346016,3.4818382767215867
"COC(=O)c1cc(-c2ccccc2)nc2ccnn12
",2.1829,0.65879026216,2.101721391076966
"CCOC(=O)N1C[C@H]2CC[C@@H]1C[NH+](Cc1ccccc1)C2
",1.3222,0.92066664179,4.914032029209334
"C#CC1(OC[C@@H](O)C[NH+]2CCCCC2)CCCCC1
",0.7688,0.7328218928470001,4.800365720737582
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccco1
",0.09178,0.6961541711300001,3.528961592475393
"N#Cc1cccc(/C=C2/N=C(c3ccsc3)OC2=O)c1
",2.96428,0.621259789783,2.5676356892906416
"O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1
",3.7475,0.501792663002,2.3108960527429456
"CCc1ccccc1OCC(=O)OC[C@@H]1CC=CCC1
",3.5273,0.5741812514769999,2.690781465780292
"CC(C)c1ccc(C(N)=[NH2+])cn1
",-0.3306,0.480665626643,3.1472829075616837
"O=S1(=O)N[C@@H](c2ccccc2)[C@H](c2ccccc2)N1
",1.9066,0.883857901725,3.2229544570524418
"O=C(N[C@@H]1CC=CCC1)N1CCN(C(=O)c2ccccc2F)CC1
",2.4018,0.846510684541,2.6734335337722523
"Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)c2ccc(N(C)C)cc2)c1C
",3.1027400000000003,0.594326271436,2.31706382358923
"CC[NH+](CC)CC[C@H]([NH3+])Cc1ccccc1Br
",0.9169,0.761797304012,4.581171944085611
"CCc1cnc(C)nc1N1CCC(n2nccc2NC(=O)C2CCCC2)CC1
",3.51412,0.836687938642,2.611805835260954
"CC[NH+]1CCN(CCNC(=O)CC[C@H]2Cc3ccccc3NC2=O)CC1
",-0.0858,0.657201219133,3.84025256038302
"CCNC(=O)c1cccc(S(=O)(=O)NC(C)C)c1
",1.123,0.852565918827,1.812213502914993
"COc1ccccc1N1CC[NH+](CCC(=O)Nc2cccc(Cl)c2C)CC1
",2.39072,0.798689630266,3.057795292507352
"C[C@H]1Cc2ccccc2N(C(=O)c2cn(Cc3cccnc3)nn2)C1
",2.5604,0.737283374594,2.8397439804363596
"O=C(O[C@@H](c1ccccc1)c1nccs1)[C@H]1COc2ccccc2O1
",3.6157,0.653601184322,3.1360295223373384
"C=CC[NH2+]C[C@@H]1COc2ccccc21
",0.912,0.5623857952619999,4.105264332033636
"CC(C)SC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2
",1.941,0.799241971316,3.600389382923125
"CCNC(=O)[C@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(C(=O)c2cnccn2)CCO1
",3.04202,0.624692726813,3.1584916466818513
"C[C@@H](CC(=O)N[C@@H]1CC[NH2+]C1)C(C)(C)C
",0.5106,0.718941025602,4.585507933031144
"CCN(C)C(=O)N1C[C@@H](C)[NH2+]C[C@H]1C
",-0.2859,0.6424111127709999,4.76579691759088
"COc1ccc(Cl)cc1NC(=O)NNc1ccc(F)c(F)c1F
",3.9145,0.561906237873,2.178199113633175
"Cc1c2ccccc2nc(C[S@@](=O)c2ccccc2)[n+]1[O-]
",2.48442,0.55067374151,3.2308936144284512
"CNC(=O)c1ccn(-c2nc3c(N)cccc3o2)n1
",0.9553,0.675602681919,2.795072020447595
"COC(=O)Cc1ccc2c(c1)CC(=O)N2
",0.8967,0.7406322381370001,2.119455096825895
"COc1ccc(NS(=O)(=O)c2ccc(Oc3ncnc4sccc34)cc2)cc1
",4.293,0.486155109624,2.1710314762865948
"C[C@@H](C(=O)N1CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O
",1.3533,0.8340969778749999,2.7158864281061152
"O=C(CN1CCCc2ccccc21)Nc1cccnc1
",2.4729,0.928177618809,1.89013795966784
"C[C@@H](NC(=O)N[C@H]1CCC[C@@H]1C(N)=O)c1ccc(-c2ccccc2)cc1
",3.3678,0.7567781097030001,2.9385506001173467
"Cc1cc(C)c(NC(=O)CNc2cc(-c3nc(C)no3)cc[nH+]2)c(C)c1
",2.83498,0.731101539366,3.259098193362502
"O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CC1CC[NH2+]CC1
",1.9565,0.485971951949,3.0598958138934313
"C[C@@H](O)CNc1cncc(OCc2ccccc2)n1
",1.8483,0.833804539596,2.628133273185135
"CCN[C@]1(C#N)CC[C@@H](N2C[C@H](C)OC[C@@H]2CC)C1
",1.91008,0.848403719394,4.330386801487599
"Cc1cccc(C)c1OCCNC(=O)N[C@H]1CCCn2c(C)nnc21
",2.41646,0.817181269619,2.95118160937119
"CNc1nc2c(s1)[C@@H](c1ccc(OC)c(OCc3ccccc3)c1)CC(O)=N2
",4.896,0.594272728685,3.234170444641851
"Cc1nc2ccccc2n1CCCNC(=O)c1ccc(-n2cccc2)nc1
",3.3505199999999995,0.527048380304,2.2689890582352947
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1
",3.1295,0.627058721086,3.0382930327573803
"COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC
",4.9163,0.753780993398,1.7173802802636808
"Clc1cccc(Cl)c1/C=C\c1nc2ccccc2[nH]1
",5.0401,0.674201648805,2.213200551916124
"C[C@H](CO)CSCc1cc(F)cc(C#CCCO)c1
",2.4212,0.78732073773,3.193690185706576
"CCCNC(=O)c1nnc2c(C(=O)OCC)ncn2c1N
",0.023,0.7652828504029999,2.6228783684427803
"Cc1nnc(NC(=O)c2cnc3sc4c(n3c2=O)CCC4)s1
",1.6569200000000002,0.776586623657,2.7353101703735696
"CCc1ccc(C(=O)NNC(=O)CCC(=O)c2ccc(F)cc2F)cc1
",2.9513,0.608598213741,1.9833794894636598
"CN(Cc1cccc(O)c1)C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1
",3.015,0.77208424102,3.8816644575370383
"CCc1ncc(C(=O)OC[C@H]2CC[NH+](Cc3ccccc3)C2)s1
",1.9673,0.827707280047,4.201535907522528
"N#CC1=C(SCC(=O)Nc2cc(Cl)cc(Cl)c2)N=C2CCCC(=O)[C@H]2[C@H]1c1ccco1
",5.60088,0.593686109587,3.62931757377368
"CC[C@H](C)NC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)n(Cc2cccc(C)c2)c1=O
",3.40262,0.6052017037240001,2.7285256524761348
"CCc1csc(Cn2cc([C@H]3CCOC3)nn2)n1
",1.8492,0.850958628659,3.3503440411783267
"NC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)nn1
",0.677,0.909546201998,2.0990886863429594
"CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc21
",3.2518,0.7319236467319999,2.446926824504839
"CCCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
",1.126,0.605292407977,4.264493575367379
"O=C1N=C(CNc2ccccc2Cl)N=C2SCC(c3ccccc3)=C12
",4.2897,0.840543408549,2.9308385912872854
"C[NH+]1CCN(c2nnc(-n3cccc3C[NH+]3CCN(Cc4ccccc4)CC3)s2)CC1
",-0.4358,0.567878783912,4.2043252755087535
"O=C([O-])c1cc(Cl)ccc1N1CC(c2ccccc2)C1
",2.3073,0.8708828971729999,2.3534149712156136
"COc1ccc([C@H](NC(=O)N[C@H](C)c2cccc(C#N)c2)C(C)C)cc1
",4.3243800000000014,0.7796979271310001,2.8095281498447324
"NC(=O)c1ccc(N[C@H]2CC[NH2+]C2)nn1
",-1.6769,0.58621488285,4.3042623077912525
"CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccnc2)cc1
",1.3471,0.373452206649,2.0504965232839023
"CCOc1cccc(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O
",3.2342,0.505925237997,2.910511399033989
"COc1ccc(CCCC(=O)NC[C@H]2CCCC[C@H]2O)cc1F
",2.8243,0.805584192478,2.789141036905201
"O=C(OC1CCC1)[C@H]1C[C@H]1c1ccco1
",2.4788,0.712462429025,3.182995106555292
"C#Cc1cccc(NC(=O)C[NH+](C)[C@H](C)c2nnc(-c3ccccc3)o2)c1
",1.9323,0.662149772185,3.779297449391919
"C[C@@H](CNC(=O)CSc1ccncc1)Oc1ccc(Cl)cc1
",3.4108,0.771273441946,2.526573680853369
"C/[NH+]=C(/NC[C@@H]1C[C@@H]1c1ccccc1)NC1CCN(c2ccc(C)c[nH+]2)CC1
",0.8272200000000001,0.541284352982,4.50665029510002
"CCOC(=O)[C@H]1NCCc2ccccc21
",1.4365,0.749875817117,2.6167800179880345
"CC(C)(C)c1ccc(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)cc1
",3.81628,0.667878730376,2.128477774404221
"O=C(CC[NH+]1CCC[C@H]1CO)N1CCN(c2cccc[nH+]2)CC1
",-1.421,0.740540589544,5.134254162401977
"CC(C)[C@@H](CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)N1CCOCC1
",3.087,0.7388209556540001,2.617500807889714
"COc1cc(C)c(SCC(=O)N[C@H](C)c2ccco2)cc1OC
",3.57472,0.764682577403,2.6214132765855
"Cc1cc(C)c2nc(N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)sc2c1
",4.17464,0.655620877517,2.8321203397318198
"COc1cc(C[NH2+]C[C@@H]2CCO[C@@H]2c2cnn(C)c2)cc2c1OCO2
",0.9986,0.856814511266,4.29056981225845
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2nccn3ccnc23)CC1
",-1.4863,0.634019710101,4.28929975450804
"O=c1n(Cc2cc(F)cc(F)c2)nc2c(-c3nc(-c4ccccc4)no3)cccn12
",3.5395,0.446330768035,2.4721201865843447
"Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
",2.30664,0.5530356828499999,2.2386108592374594
"c1cnc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)nc1
",0.8656,0.730348303432,3.291025455088853
"C[C@@H](c1ccncc1)N1CCC([NH2+]C2CCN(C3CCCC3)CC2)CC1
",2.5774,0.8777040320730001,3.7616056872561456
"N#Cc1ccncc1N1CCC[C@H](c2nnc3n2CCC3)C1
",1.87498,0.850755897622,3.1987909251475366
"CC[NH+](CC)Cc1c(O)cc(C)c2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O
",3.3705199999999995,0.637226167464,3.8701465602107183
"N#Cc1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
",3.29428,0.840612805649,2.084255786555841
"Cc1cccc(CS(=O)(=O)N2CCN(c3c(C)n[nH]c3C)CC2)c1
",1.98696,0.922128404921,2.452881713289674
"COc1ccc(C)cc1NC[C@@H](O)Cn1nnnc1-c1ccccc1
",2.13012,0.688390560245,2.6484581532498463
"CCc1nnc(C2(c3cccc(Br)c3)CCOCC2)o1
",3.491,0.841076197048,2.766719508919289
"Nc1nonc1-c1noc(NCc2ccccn2)n1
",0.7089,0.707116740701,2.73314619627177
"COc1cccc2cc(-c3cn4c(n3)sc3cc(Cl)ccc34)c(=O)oc12
",4.9844,0.386765884085,2.511648566386736
"COc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cc1OC
",3.1555,0.5481815796639999,2.3942267654999387
"Cc1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
",2.57382,0.67103406176,2.0331158356642263
"O=Cc1cccc(-c2ccc3ccccc3c2)c1O
",4.0249,0.6702622005969999,1.9222097826853557
"NC(=O)CC1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])CC1
",1.1207,0.608948560588,2.180523186435373
"CC(C)c1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1
",5.8509,0.416717380953,3.1131023489579333
"CCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I
",3.0715,0.454020260526,2.2373856182996072
"C[C@H](CCn1cncn1)[NH2+]C[C@@H]1C[NH+]2CCN1CC2
",-2.7972,0.613376864881,6.355534451099846
"O=C(NNC(=O)[C@@H]1CCCO1)N[C@@H](c1ccccc1)C1CCCCC1
",2.8174,0.729427199052,3.0261314560940686
"c1cncc(CN(CCn2cncn2)C[C@H]2CCCO2)c1
",1.3543,0.7776451410799999,2.8914060320108685
"CC[NH2+][C@@H](CSCC)Cc1ccc(O)cc1
",1.6397,0.7664721314569999,3.8372115462676906
"CC(C)CC(=O)Nc1ccc2c(c1)nc(CCNC(=O)[C@H]1COc3ccccc3O1)n2C
",3.0566,0.586815392266,2.877067011117493
"CN(C)NC(=O)Nc1cc(Cl)ccc1Cl
",2.5915,0.787785667983,2.06475504188084
"O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NC[C@H]1CCCO1
",1.8386,0.8205466178640001,3.161877503868652
"O=c1cc(C[NH+]2CCCC[C@H]2CN2CCOCC2)nc2c(O)cccn12
",-0.3303,0.810218884475,4.360618635674692
"Cc1cc(C)nc(NO[S@](=O)c2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)n1
",3.23264,0.6193766352619999,3.5378484372969328
"CCOC(=O)[C@@H](C)N(C)c1nc(-c2ccccc2)cs1
",3.1979,0.781310348678,2.6744202399371697
"COc1ccc(-c2nc(N)nc(-c3cc(C)ccc3O)c2Cl)cc1
",4.06882,0.722482121096,2.279511334414817
"CC[NH+](CC)[C@H](CNC(=O)c1cnc2onc(C)c2c1)c1ccsc1
",1.98852,0.6802059370870001,4.0375235378652325
"O=C(Cn1nc2c(Sc3ccc(F)cc3)nccn2c1=O)c1ccc(F)cc1
",3.2033,0.47585898559,2.4407806215857395
"COC[C@@H](O)CC[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1Cl
",2.6686,0.7534492113060001,4.182428599380701
"Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccccc1Cl
",2.39182,0.692507842333,2.1730981730138144
"CNS(=O)(=O)c1cccc(CNC(=O)NCc2ccc3c(c2)OCO3)c1
",1.3228,0.7119887936049999,2.1222592191933902
"Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(F)c1
",1.5721,0.8006104689360001,2.139897115631177
"O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1nc2c(s1)CCc1ccccc1-2
",4.211,0.473672480865,3.167249032083204
"CC(C)[NH+]1CCC([NH+]2CCC[C@H](C(=O)N3CC=C(c4ccccc4)CC3)C2)CC1
",1.0529,0.7921648014980001,4.8868927027814175
"CC(C)c1nnc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1
",3.1737,0.740025111983,2.7720346591072498
"CN(C)c1ccc(C[NH+](CC(=O)N2CCOCC2)CC2CC2)cc1
",0.4063,0.802634601961,3.6919062369003273
"Cc1ccc2nc(-c3c(C)cccc3N)sc2c1
",4.16234,0.636408599063,2.09903895540368
"Cc1occc1CNC(=O)CCc1nc(-c2ncccn2)no1
",1.6770200000000002,0.743280141488,2.549354468725843
"CCCOc1cccc([C@@H]2NC(=O)[C@H]3CCCCN32)c1
",2.4583,0.916232490485,3.0532783815019524
"C[C@@H](O)C[NH2+][C@H]1CSCC(C)(C)C1
",0.4623,0.715259248935,5.407822586214072
"Cc1ccc(/C=C/C(=O)NCc2ccc(C(N)=O)o2)cc1
",2.01652,0.8276278804359999,2.125765393574282
"CC(C)c1cc(C(=O)NC[C@@]2(O)CCSC2)n[nH]1
",1.1309,0.775328670328,3.605445266142042
"Cc1ccc(-c2nc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1
",3.38512,0.601102656865,2.8797079894939555
"CCOc1ccc2c(c1)[C@@H](N[C@@H]1CCN(C3CCCCC3)C1=O)CCO2
",3.4321,0.857909601285,3.1977293644196303
"CCN(C(=O)c1cnn(Cc2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1
",1.5806,0.830540410566,2.7659609880315483
"Cc1ccc(-n2c([O-])nc3nc(NCCc4cccs4)ncc3c2=O)c(C)c1
",2.58224,0.559435580886,2.8927346600472785
"COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](c1ccccn1)c1ccccc1OC
",2.1049,0.8183308925339999,3.218368103909184
"CCC[NH2+][C@@H](C)C1CCN(c2ccc(C(N)=O)nn2)CC1
",0.1538,0.8013135256380001,3.824307577922585
"Oc1ccc(/C=N\N2CCOCC2)c(O)c1
",0.7639,0.737214194871,2.5744551643115425
"Cc1ccc2c(CNc3ccccc3C(=O)N3CCCCC3)cc(=O)oc2c1C
",4.64804,0.629779257454,2.213093651827064
"CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc21
",1.2106,0.758553392161,3.851273008744414
"O=C(NCc1ccco1)Nc1ccc(NC(=O)N2CCCC2)cc1
",3.229,0.7925300889110001,1.9097167600339748
"CC(C)NC(=O)CCCC(=O)N1CCC1
",0.9136,0.7472615642270001,1.8297961957269937
"Cc1nc(Cc2nc(-c3ccc4c(c3)CCC4)cs2)cs1
",4.65452,0.671867169775,2.3867513127398627
"CCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1
",3.40014,0.544624789407,2.1928427205209946
"c1ccc2c(c1)CCN(c1[nH+]cccc1CNc1cnc3ccccc3n1)C2
",3.6187,0.582438287729,3.0769421600472797
"Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccsc2)cs1
",4.38292,0.670189733199,2.3523103764175257
"COc1cc(C)ccc1NCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
",3.85676,0.674771691427,2.0433721156841753
"CC[NH2+][C@H](CCC1CC1)[C@]1(C)CCCO1
",1.6976,0.717937868618,4.720804306657515
"CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCc1ccc(F)c(Br)c1
",3.6464,0.795585887931,2.5924310039285814
"CC[C@H]1CCCCN1C(=O)CN1CCOc2ccccc21
",2.6765,0.8535746662639999,2.608319957429712
"Cc1ccc(NC(=O)NCCc2[nH+]ccn2C)cc1F
",1.6509200000000002,0.88415631076,3.1945935426441836
"O=S(=O)([N-]c1ccc(-c2cn3cccnc3n2)cc1)c1cccs1
",3.8519,0.539200802581,3.35275104574826
"CCCCCn1nc(C(=O)NNC(=O)NC2CCCC2)c2ccccc2c1=O
",2.4733,0.52423364308,2.274581775431894
"Cc1ccc(C2=NN(C(=O)CSc3nnc(C(F)(F)F)n3N)[C@H](c3ccco3)C2)cc1
",3.38212,0.463135118514,3.1611791883148603
"Cc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1Cl
",3.69522,0.658475286502,1.9946308106072996
"CCOCCC1(C(=O)/N=C2/NCCS2)CCCC1
",2.1924,0.780426098988,3.6095822898972405
"O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCC(Cc2ccccc2)CC1
",2.6173,0.793109496418,3.498240503091786
"COCCCC[NH+]1CCC[C@H]1CN1C[C@H](C)O[C@@H](C)C1
",0.5695,0.70607468867,4.890860497751431
"C[C@H]1C[C@H]1C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1
",3.028,0.7840696793199999,2.768160078190359
"C=CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",4.8105,0.7671095850059999,1.7197492266903185
"C[C@H]1C[C@H](NC(=O)c2cccc(F)c2)CN1c1ccccc1
",3.2229,0.928750911787,2.666713226359038
"CCOC(=O)CCC[NH+]1CCc2sccc2[C@H]1CC
",1.9835,0.813222484938,4.460132219290204
"CCC[C@@H]1C[C@@](O)(CC[NH3+])CCO1
",0.3286,0.682903575658,4.3914537950052805
"NC(=O)[C@@H]1CCCN(C(=O)CCOc2ccc(Cl)cc2)C1
",1.8328,0.907607967211,2.3285357395914232
"CCOC(=O)C1(C)CCN(C(=O)C2CCC(c3ccccc3)CC2)CC1
",4.1522,0.731210550847,2.2778619218960934
"CC(=O)N1CCN(C(=O)c2ccc(CN3C(=O)COc4ccc(C)cc43)o2)CC1
",1.81792,0.794420884958,2.3873003811835147
"CCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)ccc21
",1.8491,0.646420339908,3.191387487839574
"CCC1(CC)[C@@H](NC(=O)c2ccc(Cn3ccccc3=O)o2)[C@H](C)[C@@H]1OC
",3.0591,0.801187456266,3.913319180599816
"CC(C)C[NH+]1CCC([C@H]2CCN(C(=O)CCc3ccco3)C2)CC1
",2.0116,0.869050367816,3.9858964100264327
"COCCn1nc(C)c(NC(=O)NC[C@H]2C[C@]23CCc2ccccc23)c1C
",3.17194,0.811132822489,3.842822698133456
"C[NH2+][C@]1(C(N)=O)CCC[C@@H]1CCSc1ccc(C)cc1C
",2.00304,0.793847078562,4.1526857821395
"CC(C)c1ocnc1CN[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1
",3.3071,0.818361642675,3.3951177973371034
"Cc1cccc([C@H](O)CN[C@H]2CCc3ccc(F)cc32)c1
",3.44462,0.8826079138590001,2.84697381927478
"Cc1nc(C(=O)N2C[C@@H]3CC[NH+](C)C[C@]3(C(=O)[O-])C2)cs1
",-1.82178,0.740793900685,5.056902812668764
"O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CC(=O)N(CC2CC2)C1
",1.3935,0.7952571880339999,2.693456843408267
"C[C@H](CCS)CC[NH+]1CCC(C)(C)CC1
",2.0374,0.669530546165,5.059862080905264
"O=C(Cc1ccccc1Cl)N1CCN(CC(F)(F)F)CC1
",2.589,0.852258496222,2.0201529042517983
"CCC[NH2+][C@H](C(CC)CC)[C@H]1COCCO1
",1.18,0.7214423798019999,4.632150212652478
"CCOC(=O)c1ccoc1COC(=O)c1cc(=O)[nH]c2ccccc12
",2.6548,0.713804903917,2.3130430021571406
"C[C@H]1CC(C(=O)N2CCN(C(=O)C3C[C@H](C)O[C@H](C)C3)C[C@H]2C)C[C@H](C)O1
",2.4529,0.7380124386939999,4.146012645101004
"COc1cc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc(O)c1O
",2.0713,0.610586376174,3.768281866765478
"CCn1ncc2c(C(=O)NCc3cnn(C)c3C)cc(-c3ccccc3)nc21
",3.09012,0.575076335125,2.3353940831242017
"C[C@H]1C[NH+](C2C(C)(C)C2(C)C)CC[C@@H]1[NH3+]
",-0.0438,0.629261304846,5.943479746472592
"CC(C)n1cc(NC(=O)c2ccc(Br)c(F)c2)cn1
",3.6179,0.912428132699,2.1744116654180097
"C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CC1=c2ccccc2=[NH+]C1
",0.7705,0.7681522443359999,3.7829677686344616
"Cn1c(SCc2ccc3c(c2)OCO3)nc2c(sc(=S)n2-c2ccc(Cl)cc2)c1=O
",5.18959,0.221146467521,2.612169739357153
"COc1cccc(CNC(=O)c2scnc2C)c1
",2.39012,0.92050415744,1.9476651997475716
"CC[C@H](NC(=O)N1CCCN(c2nccs2)CC1)c1ccc(OC)cc1
",3.5247,0.849746399057,2.6621940988445587
"CCC(C)(C)C1CCC([NH+]2CCC([C@@H](O)c3nccn3C)CC2)CC1
",2.7434,0.854624844584,4.433671889513584
"COc1ccc(C(=O)Nc2cnc(N3CCCCCC3)nc2)cn1
",2.5129,0.927956538547,2.159493463330678
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccccc1)c1ccc(Br)cc1
",3.827,0.533807970636,2.315392584774388
"Cc1cc(C(=O)Nc2cccc(C(=O)NCC(=O)[O-])c2)no1
",-0.28498,0.809138358928,2.399531932218282
"Cc1ccc2cc(CCNC(=O)/C=C\c3ccccc3)c(=O)[nH]c2c1C
",3.51704,0.678595997857,2.230251734785906
"CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1C
",2.35092,0.661552406928,2.671923481695412
"CCC(=O)N1CC[C@H](C(N)=O)c2ccccc21
",1.4022,0.846119624752,2.706296657669899
"Cc1ccc(CN2C[C@H](C(=O)Nc3nc4ccc(Cl)cc4s3)CC2=O)cc1
",4.24532,0.684300809909,2.5494887730171207
"C[C@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H](C)O1
",0.2344,0.8143894555329999,2.9642279438444152
"COc1cc2cc(CNc3ccc(OC(F)(F)F)cc3)c(=O)[nH]c2cc1OC
",4.056,0.6357625747510001,2.2410471896330755
"CCC[C@@H]1CCCN([C@@H](C[NH3+])c2cnn(C)c2C)CC1
",1.91372,0.900242674684,3.712333137091189
"CCc1cc(Oc2cc(N(C)C)ccc2[N+](=O)[O-])n2ncnc2n1
",2.4532,0.523474793928,2.8272941128304296
"CCC([NH3+])(CC)C(=O)N1CCC[NH+](CC(=O)[O-])CC1
",-3.3458,0.5611390280449999,5.442448847023061
"COc1ccccc1NC(=O)NCCS(=O)(=O)N1CCN(c2cccc(C)c2)CC1
",2.27712,0.7018979047789999,2.122206159435024
"COc1ccc(OC)c(CN(C)C(=O)NCCn2cccc2)c1
",2.3469,0.8535376210310001,2.257129595459041
"CN(C)c1ccc(-c2ccc(OC3CC[NH+](CCc4ccccn4)CC3)cc2)c[nH+]1
",2.2975,0.658334196301,3.984472109661268
"COCc1nc(CN2CCN(c3ncccc3F)CC2)cs1
",2.1458,0.8465500233650001,2.3262882610329108
"CCc1nc(-c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)no1
",4.51312,0.7243846580169999,1.8856705867954489
"CC(C)[C@@H](C(N)=O)N1C[C@H](C)O[C@H](C)C1
",0.6055,0.7624320485680001,3.516532160050918
"O=C([O-])C1=CN=N[C@@H]1[N+](=O)[O-]
",-1.3112,0.385338100616,5.127628075651602
"Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1N
",3.1259200000000003,0.582096053064,4.333205429278047
"Cc1cc(N)cc(C)c1S(=O)(=O)NCC1CCCC1
",2.35414,0.833442069378,2.2173746831694867
"O=C(c1cccn1Cc1ccccc1)N1CCO[C@@H]2CCCC[C@H]21
",3.32,0.852362383084,2.989962991998391
"O=C([O-])[C@@H](Cc1ccc(O)cc1)Nc1c2ccccc2[nH+]c2ccccc12
",2.2858,0.5370357611150001,3.7795544765443636
"CSc1nsc(NC(=O)[C@@H]2CCO[C@H]2C)n1
",1.6235,0.842914233202,3.75007021265248
"COCCOc1c(Cl)cccc1NC(=O)N1C[C@@H](C)O[C@H](C)C1
",3.0063,0.82679935858,2.9947648756625984
"O=c1oc2ccccc2n1Cc1coc(-c2cccc(F)c2)n1
",3.4369,0.569253443834,2.2742995892769318
"Cc1ccc(C(=O)Nc2nnc(C3CC3)o2)c(F)c1
",2.64682,0.918526519912,2.2039673760354024
"COc1cccc2c1OCC(/C=C(/C#N)C(=O)NC1CCCC1)=C2
",2.97978,0.675779483178,2.704365245461592
"Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)oc(C)c12
",2.04324,0.53223140855,2.8244564887482864
"Cc1cc(O[C@@H](C)C(=O)OCC(F)(F)F)ccc1Cl
",3.52122,0.779170221717,2.593652322136183
"O=S(=O)(/N=C(\[O-])[C@H]1CCCC[C@@H]1C(F)(F)F)c1cc(F)ccc1F
",2.781,0.463981598001,3.7811836278326267
"CC(C)c1ccc([C@@H]2CCCN2C(=O)CNC(=O)NCc2ccco2)cc1
",3.5659,0.797612056886,2.658441819970168
"CCOC(=O)[C@H](CC)Sc1nnc2c(n1)[nH]c1ccccc12
",2.9399,0.5703506691100001,2.949905548985237
"O=C(CCCn1ccnn1)N1CCN(Cc2noc(-c3cccs3)n2)CC1
",1.5142,0.6123485086020001,2.6368113464534058
"Cc1c(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cnn1C(C)C
",3.38382,0.822500748034,2.1803211262865325
"Cn1cc(S(=O)(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1C(N)=O
",-0.3907,0.803452188055,2.8542302491918097
"CC(C)[C@@H](C(=O)N1CCCC[C@H]1C)n1cnc2c1c(=O)n(C)c(=O)n2C
",1.0318,0.8289017298270001,3.4259061718227546
"Cc1ccc(S(=O)(=O)N(C)CCc2ccccn2)c(F)c1
",2.39232,0.852340424857,2.119279429450737
"CC[C@H](CS)C[NH+]1CCCCC1
",1.0112,0.615608517322,5.1943790214674666
"COc1ccc(CCNC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1
",3.8592,0.6651836259089999,1.9634221048482756
"CCN(CC(=O)NC)C(=O)c1ccc(-n2nccc2C)cc1
",1.3888200000000002,0.916693306107,2.1736830040972244
"CCOc1ccc(OCC(=O)Nc2nc3ccc(SC)cc3s2)cc1
",4.4344,0.593219833103,2.0356820054074127
"CCN(Cc1ncoc1C(C)C)[C@H](C)CS(C)(=O)=O
",2.053,0.771639015962,3.6181347836746447
"COCc1cc(NC(=O)NCCOC2CCCCCC2)ncn1
",2.4839,0.5943198317939999,2.4287606684962224
"[NH3+]CCOCC(=O)N1C[C@@H](C(=O)[O-])Oc2ccccc21
",-2.211,0.652879818661,3.8068501849921157
"C=CCOc1cccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)c1
",4.8106,0.596602723033,2.380341791152251
"C[C@H]1CN(Cc2ccc(O)c(N)c2)C[C@H](C)O1
",1.5836,0.609844917411,2.9259375826471583
"CC[C@@H](C)C1=CC(=O)CCC1
",2.7119,0.591480560515,3.2868864841396643
"Cc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)o1
",2.83782,0.7621311407279999,3.810184301092283
"CN(C(=O)CSc1nncn1-c1cccc(Cl)c1)C1CCCCCC1
",4.194,0.554959662114,2.327282005407412
"C[C@@H](NC(=O)NCc1ccncc1)c1ccc(Cl)s1
",3.3569,0.891491034481,2.587828937520799
"Cc1cccc(CC(=O)N2CCCC[C@@H]2C(=O)[O-])c1
",0.66852,0.8165124952339999,2.7642112306993187
"CCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C
",3.82782,0.662234664856,2.202879247962533
"COc1cccc([C@@H]2CN(Cc3cnc(-c4cccs4)s3)CCO2)c1
",4.4537,0.633885159625,2.8857087769504712
"COC(=O)[C@H](C)[C@H](C)[NH2+][C@]1(CO)CCC[C@@H](C)C1
",0.6886,0.7257452207780001,4.803440239687941
"C[C@H]1C[C@H]([NH3+])CN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)C1
",1.0288,0.881789432492,3.715647756693292
"Cc1ccc(NC(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)s1
",2.75172,0.7611169215629999,3.353607827572098
"CC[C@@H](C)[C@@](C)([NH3+])Cc1ccc(OC)cc1
",2.2844,0.8165709686429999,3.380820123207041
"O=C(NCCO)c1ccccc1C(=O)c1ccccc1
",1.6397,0.817747883424,1.6328534472133
"CC[C@@H](CCO)C[NH2+][C@H]1CCC[C@H](OC)C1
",0.916,0.693125521669,4.7293638479562805
"CS(=O)(=O)NCCNC(=O)Nc1cccc(F)c1
",0.4964,0.697481483865,1.9075356771693104
"COC(=O)c1ccc(-c2noc(C[NH+]3CCC(NC(C)=O)CC3)n2)cc1
",0.2066,0.759037463841,3.2917746038087747
"COc1ccc(CNC(=O)CSc2nncn2C(C)C)cc1F
",2.4152,0.7854128583750001,2.242508522973834
"Cc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@H](c3ccco3)C2)cc1
",5.23292,0.614701813865,2.590930714229172
"O=C(Nc1cnc2ccccc2c1)N1CCC([NH+]2CCCC2)CC1
",1.9098,0.891410801002,3.378634104098361
"COCCOc1ccccc1C[NH+]1CC[C@H](C)[C@H]1C
",1.525,0.794894936207,4.255978162286312
"COc1ccc([C@H](C)CCNC(=O)c2ncccc2C(F)(F)F)cc1
",4.0326,0.8230802247069999,2.6380967820123904
"CC[C@@H](NC(=O)C1CCCCC1)c1c(C)nn(C)c1C
",3.18454,0.905095146762,2.7364138313457627
"CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)c1ccc2c(c1)N(C)C(=O)CO2
",0.8771,0.77058160131,4.043809216279444
"Cc1cccn2c(=O)nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc12
",1.12582,0.7840107612520001,3.3109014988142578
"CN[C@](C)(C(=O)OC)c1cccc(F)c1
",1.4333,0.7764394704909999,2.6785619589540453
"CC[NH2+][C@@]1(C(N)=O)CC[C@@H](Sc2ccncn2)C1
",-0.0714,0.7533163137569999,4.769481054698779
"C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",1.9195,0.673415425181,4.621702356810574
"Cc1ccc(CC(=O)N2CCC[C@H]2Cn2nc(C)cc2C)cn1
",2.43706,0.8708892469230001,2.8265782285085765
"CC[NH2+][C@@H](C)c1ccnc(N(C)CCO)c1
",0.1544,0.7419314494670001,4.075270777036922
"COc1ccc(NC(=O)OCCCl)cc1
",2.4825,0.806598011109,1.7262441078149051
"COc1ccc(OCCN(C)Cc2nc(C)c3ccccc3n2)cc1
",3.45762,0.646537610368,2.047737774638181
"CNC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C
",2.639,0.761103420903,3.1689122346067053
"C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccc3ncn(C)c3c2)no1
",4.4167,0.519285692856,2.8602293070960005
"O=C([C@@H]1CN(C(=O)CC[C@H]2CCCO2)c2ccccc2O1)N1CCCCC1
",2.7523,0.8110596885629999,3.086377981518021
"NC(=O)CCN(Cc1ccnc(Cl)c1)c1ccc(F)cc1
",2.7561,0.830281609312,2.2127708694543333
"CC(C)NC(=O)CSc1ccccc1C(=O)Nc1cccnc1
",2.9506,0.7920152994390001,1.949389240429456
"C[C@H]1CCC[C@H](C)[NH+]1CCOCCS
",0.7786,0.522348669707,5.170691080392737
"CC[C@@H](C)C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1Br
",3.9118,0.6077844187610001,2.9088828157144526
"O=C(CSc1nnc([S-])s1)NCCc1c[nH]c2ccccc12
",2.3762,0.5284023800450001,2.7882716744944496
"Cc1ccc2c3c(c(=O)oc2c1)[C@H](C)C[C@](C)(CO)O3
",2.73842,0.808075079196,3.601516973255025
"Cc1cc(N[C@@H]2CCN(Cc3ccccc3)C2=O)nc(-c2ccncc2)n1
",3.06002,0.7491873027220001,2.770252596535375
"O=C(CNC(=O)C1CCCC1)Nc1nc(C[NH+]2CCCCC2)cs1
",0.9568,0.724852585975,3.3689629138801287
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)C[C@H](O)C1CC1
",2.1799,0.903904738467,3.5009657301053547
"Cc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1
",2.20522,0.782871282642,2.1439587103711943
"C=CCN(C(=O)[C@H](C)S(C)(=O)=O)c1nc(-c2ccccc2)cs1
",2.7622,0.74726113982,2.9499087779591253
"CCOC(=O)[C@H](CC)c1nc2cc(C)ccc2n1C
",2.9384200000000003,0.786646305518,2.7398795292367755
"C[NH2+]C[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1
",0.1601,0.853521754333,3.034543562667072
"COc1cc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccc(F)cc4)cnn32)cc(OC)c1
",3.8779,0.643780244766,3.1781423525263284
"CN(Cc1cc2ccccc2o1)C(=O)c1c[nH]c2cccc(F)c12
",4.3254,0.584899265437,2.363743840779316
"CSc1n[nH]c2ncnc(N3CC[NH+](Cc4ccccc4C)CC3)c12
",1.28832,0.6986774368719999,3.732779371055463
"C[C@@H]1CC[C@@H](C)N(C(=O)c2cc3c(cc2O)OCO3)C1
",2.3815,0.8563879044920001,3.0786886315966853
"CCC[NH+]1CCCn2nc(CNC(=O)Cc3nc4ccccc4[nH]3)cc2C1
",0.8169,0.6130866389940001,4.009960094101099
"O=S1(=O)CCN(c2cccc([N-]S(=O)(=O)CCC3CC3)c2)CC1
",2.0565,0.781236518882,3.485720061435372
"CCc1ccc([C@@H]2COCCN2Cc2c(C)nn(CCO)c2C)o1
",2.22114,0.880406482643,3.2781118930089246
"COCCn1nnn(-c2ccc(NC(=O)c3ccc4nsnc4c3)cc2)c1=O
",1.3324,0.527323179154,2.4875203651754827
"CC[C@H](C)NC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
",3.08962,0.843113514171,2.4164274833009856
"CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1
",4.3597,0.648965077108,1.9825491919498857
"O=[N+]([O-])c1ccc(Cl)c(/C=N\n2c([S-])nnc2-c2ccncc2)c1
",2.6897,0.305835002353,3.0703332564787065
"Cc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCc1ccccc1
",4.67892,0.555327561307,1.9510794083914664
"C=C(C)C[NH+]1CCC(NC(=O)c2c(O)cc(Cl)cc2Cl)CC1
",2.0522,0.735971239013,3.820827972571372
"CCOC(=O)c1nn(-c2ccccc2)cc1OCc1c(C)noc1C
",3.23284,0.630445962397,2.270825884063965
"Cc1ccc(C)c2nc3c(cc12)CN(Cc1ccc2c(c1)OCO2)C(=O)O3
",4.09494,0.661266084229,2.6974946008912752
"Cc1nc(-c2cc3c(s2)CCN(C(=O)[C@H]2CCCS2)C3)cs1
",3.96032,0.793583565511,3.3652067165676547
"COC[C@@H](C)[NH+]1CCN(CC(=O)NC2CCCC2)CC1
",-0.7194,0.706741808223,3.921022914893793
"COc1ccc(Nc2nc(-c3ccc(CNC(C)=O)s3)c(C)s2)cc1F
",4.70742,0.610590677494,2.431492713910448
"Cc1cccc(C)c1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1
",2.65444,0.639037586077,2.188698683903169
"CCCCSc1nnc(-c2ccccc2)o1
",3.6288,0.569551786154,1.9066836635643725
"Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)N4CCCC4)c3)C2)cc1F
",4.30132,0.68943198616,2.563187586967736
"O=C([C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1)N1CCOCC1
",4.3408,0.433695416054,2.858711450705848
"C[C@H]1CS(=O)(=O)N(c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)C1=O
",3.2439,0.737869380578,3.2742473638848932
"Cc1ccccc1Cc1nc(CSCc2ncc(C(C)C)o2)no1
",4.51362,0.601049144712,2.7215685899431956
"CCOc1ccc(CNC(=O)C2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1
",4.5284,0.403309399395,2.4157852882272124
"CCOc1ccc(N)c2c1cnn2C
",1.5542,0.739383083065,2.4196261478223167
"COc1cc([C@H](O)[C@@]2(C)CCCO2)ccc1Cl
",2.9511,0.8953444709139999,3.40292285269626
"C=CCN1C(=O)COc2ccc(NC(=O)c3csnn3)cc21
",1.7018,0.874849927591,2.6118046758680755
"C=CC[C@H](C)[C@@H](C)[NH2+][C@H](C)c1csc(C(C)C)n1
",3.4916,0.736163197871,4.705401375522938
"Cc1nnnn1-c1cc(NC(=O)N(C)[C@@H](C)c2cc(F)ccc2F)ccc1F
",3.61292,0.719633490936,2.954853872325278
"CC[NH+]1CCN(CC(=O)NCCc2cccc3ccccc23)CC1
",0.7189,0.834836445156,3.0213215951988097
"CCOC(=O)c1cccnc1N(CC)CC(C)(C)O
",1.8555,0.801397228319,2.457762970673839
"CNC(=O)CN(C)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
",3.7606,0.874549807309,2.059361440415005
"CC[C@H]1C(=O)N[C@H](C2CC2)C(=O)N1C1C(C)(C)C1(C)C
",1.9366,0.8623391879440001,3.7366529173109697
"C/N=C1\S/C(=C/C(=O)OC)C(=O)N1C
",0.2343,0.47431062013,2.86129638610794
"C[NH2+]C/C(=C\c1cc(Br)ccc1OC)C(C)C
",2.6903,0.8847490400299999,3.3292639062552727
"CC(=O)Nc1cccc(CNS(=O)(=O)N2CCc3ccccc3C2)c1
",2.0377,0.861489208968,2.1308627204670003
"CC[C@H](Oc1ccc(F)cc1)C(=O)c1c(C)c(C#N)c(=O)n(C(C)C)c1[O-]
",2.8623,0.7223200119419999,3.4421617250650725
"C[C@@H](O)CNC(=O)C(=O)Nc1ccccc1OCC(F)(F)F
",1.0632,0.717707988096,2.606873624977041
"C[C@@H](OC(=O)c1cscn1)c1ccc2c(c1)NC(=O)CO2
",2.392,0.8813549750249999,3.163148999043836
"NC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21
",3.2647,0.339765060765,2.5564074603108047
"O=C(Cc1ccc[nH]1)NCC1(c2cccc(Br)c2)CCC1
",3.5578,0.833083907035,2.5682628512014
"O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)Nc1nccs1
",4.7869,0.483079491338,2.4160387174368534
"Cc1cc(C)cc(OCC(=O)N2N=C3CCCC[C@@H]3[C@]2(O)C(F)(F)F)c1
",3.32154,0.8720037474079999,3.5428324835392067
"COCCO[C@@H](C)C(=O)Nc1ccccc1C(C)=O
",1.8792,0.60743813622,2.326510594325532
"CC(C)N(C[C@H](C)O)C(=O)Nc1nc2c(s1)COCC2
",1.8389,0.895311828704,3.3909139712059018
"CCC[NH2+][C@@H]1CCCCCC[C@H]1N1CC[NH+]2CCC[C@@H]2C1
",0.4141,0.788075995352,5.727351219487996
"COc1ccc([C@@H](C)NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1OC
",3.833,0.6673439965910001,2.5272718094867908
"COC(=O)[C@H](C)NC(=O)c1cc(Br)ccc1O
",1.446,0.8370063438199999,2.3827911912214543
"CN1C(=O)C2=N/C(=N\Cc3ccc(Cl)cc3)N[C@@H]2N(C)C1=O
",1.0901,0.8978505443179999,3.6766223927971633
"O=C(Cn1ccnc1)NCc1ccc(Oc2cccnc2)c(F)c1
",2.5259,0.7544384494399999,2.2252270897043047
"O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1
",3.9908,0.591960699146,1.8952046963805136
"O=C([O-])c1cccc2c(Br)ccnc12
",1.3608,0.7767338024429999,2.6867042543311914
"COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cccc(Br)c1
",3.374,0.55882145118,2.462006775431893
"Cc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3cc(C)[nH]n3)[C@@H]4C2=O)c1
",1.96714,0.774583094852,5.071494050585326
"C[NH2+][C@H]1[C@@H](Sc2ccc(F)cc2)CCCC1(C)C
",3.0583,0.880732487032,4.020095009449909
"CC(C)CC[C@@]1(CC(=O)N2CCN(C)CC2)CCO[C@H](C(C)C)C1
",3.4081,0.728952700885,3.409734261573885
"O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
",4.7625,0.7541389527399999,1.9447764233764837
"CC[C@@H](C)[C@@H](C)[NH+]1CCC(=O)[C@H](C)[C@@H]1C
",1.3033,0.7565440570440001,5.302038400400204
"COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc(OC)c(OC)c3)nc1-2
",3.9924,0.545269468164,2.161711776023834
"O=C(N[C@@H](c1ccc(Cl)cc1)c1ncon1)N1CCc2ccccc21
",3.5847,0.760624824177,2.987277594767233
"Cc1sc(C(=O)N[C@H]2CCCC2(C)C)cc1N
",2.94722,0.842087694612,3.1832074454020542
"Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c2nnn(Cc3ccccc3)c2n1
",3.88472,0.434464187719,2.9140240377536784
"C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCC[C@H](c2ccccc2)CC1
",2.945,0.894982543378,2.8808115702631247
"C[C@@H](CCO)CNC(=O)NCc1nc2ccccc2s1
",2.114,0.766408548324,2.6721435626670718
"[N-]=[N+]=NC(=O)c1c(F)cccc1F
",2.4153,0.374198181589,2.635041508250584
"Cc1cc(F)ccc1[N-]S(=O)(=O)c1c[nH]c2ncccc12
",3.40452,0.7891028496860001,3.3132561367294318
"CCOc1ccc(C2=CCN(C(=O)c3cncc(F)c3)CC2)cc1
",3.5489,0.8422530770119999,2.246653539775972
"CC1(C)N=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc(Cl)cc2)=N1
",5.956,0.630822910774,2.492330884914944
"CC(C)(C)CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc1
",4.7498,0.730831426835,2.276992421521225
"O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NC[C@H]1CCCO1
",4.0687,0.574331280633,2.7415635968361887
"CSc1ccccc1C(=O)Nc1nnc(-c2ccn(C)n2)o1
",2.4443,0.744030241588,2.4694200604834595
"COCC[NH+]1CCCN(Cc2ccccc2)CC1
",0.4236,0.831943378687,3.69464302521316
"Cc1ccc(C)c(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
",4.4092400000000005,0.5756996600590001,2.2948947241498416
"C=C(C)CN(CC)C(=O)[C@H](C)Sc1ncc[nH]1
",2.3149,0.625890838024,3.2942686494154336
"C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
",2.4503,0.736000104903,2.7793683469154478
"COc1cc2[nH]c(C(=O)NCCc3ccccc3)cc2c(OC)c1OC
",3.1662,0.673890782956,2.1078985123326834
"CCN(C(=O)c1cc(OC)ccc1[N+](=O)[O-])C1CCCC1
",3.0081,0.610918397994,2.1248417636682437
"C[C@@H](Cn1ccnc1)[NH2+]C1CCC(c2ccccc2)CC1
",2.5614,0.897539783739,3.6193528948254734
"CCS(=O)(=O)CCN(C)C(=O)c1ccc(Oc2ccccc2)o1
",2.5786,0.774064889252,2.4668876095122947
"O=C(Cc1ccccc1Cl)N1CCN(CCOc2ccccc2)CC1
",3.1057,0.784966679472,1.7962525006655792
"C[C@@H](NC(=O)C(=O)Nc1cccc(SC(F)F)c1)c1cnn(C)c1
",2.5507,0.637864215847,2.8927477630212657
"FC(F)(F)CCNc1nc2ccc(Br)cc2s1
",4.4231,0.8646052229410001,2.3404250106457933
"Cc1ccnc(NC(=O)c2c[nH]c3ccccc3c2=O)c1
",2.48382,0.755721470177,2.0050682358167844
"O[C@@H](c1ccc(F)cn1)[C@H]1CCO[C@]2(CCOC2)C1
",1.8398,0.893958384945,4.404332981457419
"CN(C)c1ccc(/C=C2\CCCCC2=O)cc1
",3.2791,0.71308246521,2.149096389532863
"CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1
",2.35548,0.579939004546,2.963836160865748
"COc1cccc([C@@H]2C[C@@H]2C(=O)N2[C@@H](C)CCC[C@H]2C)c1
",3.5882,0.828913538691,3.28807092760929
"Cc1nc(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cs1
",4.11112,0.699533175522,2.3329588410577244
"Cc1nc(C)c(CNC(=O)N[C@H]2CCCC[C@H]2CO)s1
",2.11024,0.7997416739100001,3.207865829398884
"Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)o1
",5.9742,0.527864801644,2.4661093076826024
"CCc1ccc(OCC(=O)NC2CCCCC2)c(Br)c1
",3.8392,0.8567198979639999,1.8836072933671453
"CC(C)(C)Oc1cc(CNC(=O)c2ccc(N3CCCC3)nc2)ccn1
",3.1841,0.8801163858409999,2.2983879094220807
"CCNC(=O)Nc1ccccc1CC(=O)NC
",1.1165,0.740977084716,1.8587791841318813
"CCOC1=C[C@H](c2ccc3c(c2)OCO3)CC(=O)c2c(C)oc(C)c21
",4.37274,0.79500003057,3.371673700378775
"Cc1cc(C[NH+](C)CC[C@H](C)O)c(C)n1CC(C)C
",1.54654,0.778210993686,4.397334373136357
"Cc1cc(Cl)cc2sc(N(CC[NH+]3CCOCC3)C(=O)Cc3ccc(F)cc3)nc12
",2.88802,0.6253779414199999,3.421289059571821
"C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C[C@@H](C)O1
",3.4993,0.751983089172,2.6878440068344758
"CC(C)C[NH2+]Cc1ccc(OCC2CCCC2)cn1
",2.37,0.820597372723,3.2319904819860543
"C[C@H]1CC[NH+](CC[C@H](O)c2cc(F)cc(F)c2)C1
",1.3130000000000002,0.843376053405,4.7077763370614
"Cc1ccc(CC(=O)NC[C@H]2CCC[C@@H]2O)cn1
",1.20972,0.851815823775,2.8927136338842985
"C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1
",2.9179,0.511051673532,2.177524686098188
"CCC1([C@H]2OCCC[C@@H]2C(=O)OC)SCCS1
",2.5409,0.738960006376,4.2039671652985495
"CC(C)[NH2+]Cc1ccc(OCc2ccccc2)c(Cl)c1
",3.3908,0.84985699314,2.602426726565525
"O=S(=O)(c1ccccc1)n1ccc2c(Cl)ccnc21
",2.9267,0.723129550988,2.14477458455016
"O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)n1
",2.8244,0.529435114203,2.0445493118749543
"CCc1ccc2nc(N3CC[NH+](CCNC(=O)c4cccc(OC)c4)CC3)sc2c1
",2.0022,0.6111380893399999,3.1872183298204195
"CC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccc(F)cc4)CC3)ccc21
",2.9804,0.853217402235,2.6804028395212143
"COc1ccc(-c2ncc(C(=O)[C@@H](C#N)c3ccccn3)s2)cc1
",3.70378,0.645970415635,2.9113465772505136
"C[C@@H]1CCCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C1
",2.7299,0.8055246592380001,2.723120552790606
"Cc1ccccc1-n1cnnc1SCC(=O)NCCc1ccc(F)cc1
",3.16582,0.640055857757,2.06770948946366
"O=C(NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)[C@H]1C[C@@H]1c1ccc(F)cc1
",3.0941,0.843471602605,3.0719900918424194
"Cc1ccc2[nH]c(=S)n([C@@H]3C[C@H]3c3ccccc3)c2c1
",4.73591,0.642867990137,3.0466799730138883
"CCO[C@@H](CC)C(=O)NCCN1C(=O)CCC1=O
",0.0667,0.671789680512,2.8122425157495776
"O=C(Cc1ccsc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4F)c3n2)CC1
",3.1245,0.493207927078,2.7699036778798067
"O=C1C[C@H](C(=O)N(C2CCCCC2)C2CC2)c2ccccc2N1
",3.4361,0.909902301835,2.8843267599771103
"CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1
",4.4547,0.683175051575,3.9909687052150913
"C[C@@H](O)CNc1[nH+]c2ccccc2n1CC(=O)NC(C)(C)C
",1.1628,0.785068769965,3.852951043490732
"CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4ccc(Cl)cc4)n3c2c1
",4.0552,0.427122001316,2.8312237506490767
"Cc1cc(CN2CC[C@@H](Cl)C2)c2ccccc2n1
",3.35632,0.755643782604,2.6200764850769542
"C[C@H](NC(=O)NCC1(O)CCCCCC1)C(=O)N1CCCC[C@@H]1C
",2.1604,0.688913158419,3.1531834735559343
"N#C/C(=C\c1c(F)cccc1Cl)C(=O)NC[C@@H]1CCCO1
",2.68128,0.684068090804,2.82348410986522
"N#CCN(C(=O)CCc1ccc(Cl)s1)C1CCCC1
",3.62888,0.758705277253,2.5332027896783633
"C[C@H]1CC(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)C[C@@H](C)O1
",2.7651,0.90635726914,3.529814692886963
"CC(C)[NH+](CC[NH+]1CCCCC1)C[C@@H](C)O
",-1.2707,0.550825157697,6.050730352512621
"CCCCNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
",1.7054,0.498952853609,2.148747662153161
"CCOC(=O)[C@@](C)(NC(=O)c1cc(F)ccc1O)C(C)C
",2.2389,0.819260822771,2.8307382997431367
"COc1cc(C2(C(=O)NCC(=O)N3CCCC3)CC2)ccc1C
",1.7738200000000002,0.907138989187,2.202430397973833
"NS(=O)(=O)c1ccc(CNC(=O)C2(c3ccccc3)CCC2)cc1
",2.0721,0.873795970822,2.00233820008646
"Cc1ccc(C)c(OCc2nc(N)nc(C)c2C(N)=O)c1
",1.66196,0.8964497667820001,2.2872606244807527
"COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2F)c2ccccc2)cc1
",4.3689,0.602453970532,1.9355105772226369
"CCCN(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@@H]1CCS(=O)(=O)C1
",4.228,0.676406416879,2.975990878911226
"NC(=O)C1CCN(C(=O)C[S@@](=O)Cc2cccc3ccccc23)CC1
",1.8124,0.8912265932600001,2.771454632123086
"CC[C@H](C)C(=O)N[C@@H](CC[NH+](C)C)c1ccc(Cl)cc1
",2.0780000000000003,0.797087929862,3.744814455772509
"CCC[NH2+][C@H](c1ccccc1OC)[C@@H]1C[NH+](C)CCN1C
",-0.4616,0.772781100716,5.159399957838031
"CCOC(=O)[C@@H](CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C
",3.3972,0.537091699652,2.8869397210632237
"Cn1cnc(CNS(=O)(=O)c2cccs2)n1
",0.3551,0.877651381354,2.737877706117562
"CC[C@@H](C)NC(=O)[C@@H](C)[NH+]1CC[C@H](C(=O)[O-])[C@@H]1C
",-1.6672,0.6553502847020001,5.350028450254701
"COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
",4.1274,0.5343705411590001,2.883759004654946
"Cc1ccc(NC(=O)C[NH+]2CCCN(Cc3ccccc3F)S2(=O)=O)cc1
",1.10822,0.811354189535,3.584036927494223
"Nc1cc[nH+]cc1[C@@H](O)c1cncc(Br)c1
",1.3221,0.881308120326,4.256023853959999
"CN(C)[C@@H]1CC[NH+](Cc2ccc(C(=O)[O-])cn2)C1
",-1.8361,0.7235358883670001,4.986515009449908
"CCC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
",2.5609,0.519219545412,3.362163489626326
"c1ccc([C@H]2COCCN2c2ncccn2)cc1
",2.0545,0.809950955337,2.613382599475376
"CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=S
",4.4867,0.558479969286,1.952398690277644
"CCN(CC(=O)NC(C)(C)C)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",-0.0018,0.687981654504,4.142030240379499
"CSC[C@@H]1CCN(S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)C1
",2.4159200000000003,0.602931482216,3.1552282533994664
"CCCNc1cc(Cl)ccc1[N+](=O)[O-]
",3.0701,0.611767222907,1.8924558893358616
"O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1[N-]S(=O)(=O)c1ccccc1
",5.0818,0.462316907424,2.8234788232821137
"COc1ccc(-c2ccc(C(=O)[O-])c(N)c2)cc1
",1.3079,0.8324722522300001,2.1783138875303774
"COC(=O)c1cc(NC(=O)c2cccnc2N2CCCCC2)ccc1Cl
",3.7642,0.801599864473,1.999266079900252
"C[NH2+][C@H](CCC(C)(C)C)C1([NH+]2CCCC2)CCCC1
",1.366,0.759503453564,5.331136629828492
"CNC(=O)C[NH+]1CCC(NC(=O)N(Cc2cccc(C)c2)C2CC2)CC1
",0.46232,0.7053220452760001,3.426014526344588
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CC2
",0.9186,0.846861919585,5.390525066917937
"CSc1ccc([C@H](C)[NH2+]C[C@@H](O)C2CCOCC2)cc1F
",1.9595,0.7935600835109999,4.193795344698509
"CCOC[C@H]1CCCN(C(=O)Nc2nc(-c3cccnc3)cs2)C1
",3.4855,0.8799178572190001,2.770965325458828
"CCN1C(=O)Cc2cc(NS(=O)(=O)CCN3C(=O)CCCC3=O)ccc21
",0.8764,0.750428415172,2.574373720232892
"COc1cc(C)sc1C(=O)NNC(=O)c1cccc2ncccc12
",2.68812,0.7148813873109999,2.2302647044425084
"Cc1c(C(=O)NC[C@H]2CCC[NH+]2CC(C)C)cnn1C(C)C
",1.20552,0.8398658056270001,4.546804325260135
"Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2S(=O)(=O)C(C)C)cc1
",4.059819999999998,0.8132128316410001,2.438588017503241
"Cc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1
",3.70412,0.824148480057,1.7266253674986631
"Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N\c1nnc(-c2ccccc2)s1
",4.80882,0.480860746992,2.5735040683468977
"Cc1ccc(C[NH3+])c2cccnc12
",1.28512,0.701079889985,2.7636875670566425
"CN(C(=O)Nc1cccs1)[C@@H]1CCC[C@H]1S(C)(=O)=O
",2.1775,0.933273609742,3.5880934618937546
"COc1ccc2c(c1)OC[C@H](C(=O)Oc1cccc(-n3cccn3)c1)C2
",3.0376,0.528582609436,2.808440455119861
"Cc1nc(NCCNS(=O)(=O)c2ccc(C)c(C)c2)cc(N2CCOCC2)n1
",1.62886,0.681758548633,2.3920198134065767
"COCCCNC(=O)C1CCN(c2nnc(-c3ccc(C)cc3)o2)CC1
",2.41412,0.7658818620710001,2.2472165663867365
"CCc1cc(CNC(=O)c2ccc(F)c(C)c2)on1
",2.61452,0.918316264289,2.0839969841631247
"CN(C)c1ccc(C(=O)N[C@@H](CO)C(=O)[O-])cn1
",-2.0118,0.6657998397980001,3.113078112295888
"Cc1cccc(NNC(=O)c2ccccc2SCc2cccs2)c1
",5.10572,0.45855237915,2.1533418149790293
"Fc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)cc(F)c1F
",3.5705,0.823482492696,4.173715502400368
"CS[C@H]1CCC[C@@H]1Nc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cn1
",3.14474,0.8887224268389999,3.63565653986378
"CCOC(=O)C1=C(CN(C)Cc2ccc(Cl)c(Cl)c2)NC(=O)N[C@H]1C
",2.9437,0.731235536848,2.8917604156932875
"CCN(c1ccccc1)S(=O)(=O)[C@H]1C(C)=NC(C)=C1C(=O)N1CCCC1
",2.5822,0.792214300617,3.150811406536865
"C[C@@H](O)CNC(=O)c1cccc(Oc2nc3ccccc3s2)c1
",3.1992,0.7430898622480001,2.528117669068017
"CC(C)(C)OCc1ccc(NC(=O)c2cccc(-n3cccn3)c2)cc1
",4.4397,0.708840525129,2.0854078678420382
"CC[C@@H]1C(=O)NCC[NH+]1Cc1nc(-c2ccccc2OC)oc1C
",0.95192,0.869021474882,4.187038704190094
"Cc1nn(C)c(C)c1-c1cccc2c1C[C@@H]([NH+](C)C)CC2
",1.7057400000000005,0.8979336039010001,3.86686313697487
"CC(C)NC(=O)c1csc(C#CCO)c1
",1.2301,0.749713338054,2.7207593852204277
"[NH3+]C[C@H]1CCCC[C@H]1CO[C@@H]1CCO[C@]2(CCSC2)C1
",2.106,0.8681730417460001,5.2539648175557145
"C[NH2+][C@H](Cc1ccsc1)[C@]1(N(C)C)CCC[C@@H](C)C1
",2.3629,0.8788671007819999,4.636945070849446
"C[NH+](CCNC(=O)NC[C@](C)(O)c1ccco1)C1CC1
",-0.5366,0.564288714395,4.631826903324956
"COc1ccc(C)cc1-c1csc(NC(=O)[C@H]2CCC[NH+](C)C2)n1
",1.99032,0.894814104963,3.8276617811131697
"CN(Cc1[nH+]ccn1C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",1.4557,0.798305627775,4.596737576233349
"COc1ccc2c(CN3CCN(C(=O)[C@@H]4C[C@@H]4C)CC3)cc(=O)oc2c1
",2.1018,0.788498008749,2.9185425860934138
"CN(Cc1nc2ccccc2n1C(F)F)S(=O)(=O)c1cccc(C#N)c1
",3.12378,0.6763200927680001,2.460533335617507
"CCOC1CCN(c2cc(CSC)ccn2)CC1
",2.9499,0.810384954321,2.360033473329194
"O=c1c(Cl)c(Cl)cnn1Cc1cc(Cl)c2c(c1)OCCCO2
",3.4131,0.805696467967,2.5223183944076
"O=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(N2CCCC2=O)cc1
",4.5357,0.647134493256,1.8459014826071984
"CCOC(OCC)[C@@H]([NH3+])[C@H]1CCOC2(CCCC2)C1
",1.7354,0.755027363329,4.702222469696743
"C=C[C@H](C)Oc1ccc(C[C@@H](C)[NH3+])nc1
",1.2078,0.746668610565,4.0884578579842366
"CN(C)c1ccc(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)cc1
",-0.8921,0.7012708712700001,3.8771048403878936
"CCCn1c(CN2CCC[C@H](OC)C2)nc2ccccc21
",3.0571,0.836615813925,2.55936358920777
"Cc1ccsc1CNc1cc(C(N)=O)ccc1N
",2.34972,0.7396085092620001,2.2098083490688385
"COc1cccc([C@H]2Nc3ccc(C(=O)NC[C@H]4CCCO4)cc3[C@@H]3C=CC[C@@H]23)c1
",4.4305,0.692949575501,3.5386599478328176
"Fc1cc(F)cc(CN2CCN(Cc3nccn3C(F)F)CC2)c1
",2.8742,0.7751782855399999,2.4324307677909243
"O=C(Nc1ccc[nH+]c1N1CCCC1)NC1(CO)CCCC1
",1.5275,0.79651604233,3.451859414879064
"COc1cccc(OCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1
",3.8959,0.584340859907,2.6513064880022843
"CSc1cccc(NC(=O)[C@H](C)[n+]2ccn(-c3cccc(F)c3C(C)=O)c2)c1
",4.0281,0.373596935837,3.3504727457595362
"CC1(C)CN(C(=O)C2CC2)c2ccc(S(=O)(=O)N(Cc3ccco3)C[C@@H]3CCCO3)cc21
",3.6837,0.615038851194,3.23198019793068
"Cc1ccc(F)c(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(F)c(F)c2)c1
",3.19742,0.550860440725,2.6177927987362146
"COCc1ccccc1C(=O)OCc1nc(-c2ccccc2)no1
",3.24,0.637753867815,1.9696033534405688
"COC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1
",3.88704,0.664045071035,2.194749659916285
"O=C([O-])C[C@@H]1CCCN(c2ccc3nnnn3n2)C1
",-1.1243,0.725759919077,3.528113133324995
"CC(C)C[C@H](C)NC(=O)c1ccccc1Br
",3.6135,0.875766565448,2.243357807448371
"Cc1cc([C@H](O)COC(C)C)c2ccccc2[nH+]1
",2.42072,0.900010139471,3.9620806507574264
"C[NH2+][C@@H]1c2ccccc2CCC[C@H]1SCC[NH+](C)C
",0.5035,0.7684852065600001,4.937568116726101
"FC(F)C(F)(F)CN1CC[NH+](CCCc2ccc(Cl)cc2)CC1
",2.3735,0.740036859482,3.7214400133584498
"CC(C)CC[NH+]1CCC(CNC(=O)c2ccccc2C(F)(F)F)CC1
",2.7762,0.801817623854,3.376576988685004
"C[C@@H](C(=O)Nc1ccccc1-n1cncn1)[NH+](C)C
",-0.2612,0.82299637609,3.5091552074772583
"Brc1ccc(CSc2nc3ncccc3[nH]2)cc1
",4.0127,0.715027469111,2.1605913331036706
"COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
",2.2855,0.79816624302,1.804918125808749
"Cc1cccc(NC(=O)CCSc2nnc(-c3cc(C)on3)o2)c1
",3.46234,0.669511811137,2.3588113993077435
"COc1ccccc1CNC(=O)[C@@H]1c2ccccc2CCN1C(=O)C1CC1
",2.8474,0.881145150979,2.5666454163737638
"CCCn1c(S(=O)(=O)CCCC(C)(C)C#N)n[nH]c1=O
",1.0850799999999998,0.820998932026,3.0942324862477517
"CN(C(=O)CCc1nc2ccccc2c(=O)n1C1CC1)c1ccc(F)cc1
",3.4661,0.680671632742,2.212980212850168
"C[C@@H]1CCN(C(=O)c2cccc(N3CCNC3=O)c2)c2ccccc2S1
",3.7473,0.8540363740829999,2.8813639449984048
"Cc1ccccc1[C@@H](C(=O)NCc1nc2ccccc2c(=O)[nH]1)[NH+](C)C
",0.73352,0.64497770907,3.4297148575379195
"O=C(N[C@@H]1CCCC[NH2+]C1)c1csc(I)c1
",1.1984,0.782662137736,4.355629807137257
"NC(=O)C[NH+]1CCCC[C@H]1C(=O)[O-]
",-3.341,0.494688145084,5.537462146653633
"COC(=O)c1cccc(CCNC(=O)Cn2ccc(=O)c3ccccc32)c1
",2.147,0.682491388854,2.0582396481517087
"C[NH+](Cc1ccc(N2CCCCC2)cc1)Cc1noc(C(C)(C)C)n1
",2.5723,0.904270312184,3.654845097995243
"CC[C@H](CSC)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
",2.496,0.563733987475,3.137986971071808
"C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
",2.3987,0.609058372127,3.0470847356227164
"CC[C@H]1CCCC[C@H]1n1cc(C(=O)[O-])c(=O)[nH]c1=O
",0.0414,0.857715456697,3.6113922784618016
"Cc1cc([C@H](O)c2ccc(F)cc2Cl)sc1Br
",4.693219999999998,0.8062684530419999,3.0751291845324893
"CCC[C@H]1CCCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1
",4.1806,0.883316721124,2.7509047934907294
"CC(C)c1ccc(NC(=O)COCC(N)=O)cc1
",1.2504,0.8062320546170001,1.8352502768553367
"CCN(CC(=O)NC)C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1
",0.6426,0.843735526717,2.5772107000842013
"OCCNc1nc(CC2CC2)[nH+]c2c1CCN(Cc1ccsc1)CC2
",1.9147,0.797507918099,3.5373930696855997
"COc1ccc([C@@H](O)CNC(=O)C2[C@H]3CCCC[C@@H]23)cc1OC
",2.2896,0.845548594041,3.258409956492345
"CCOc1ccc2c(C(=O)N(C)Cc3ccnn3CC)cc(=O)oc2c1
",2.6803,0.6328390476829999,2.487258572709184
"COc1ccc(NC(=O)[C@H]2CSc3nc(C(C)(C)C)cc(=O)n3C2)cc1
",2.91,0.830626707124,3.0760864065368665
"O[C@@H](Cc1ccc(Cl)cc1Cl)[C@@H]1CSCCS1
",3.7454,0.891631142674,3.651393126837012
"Cc1cccc(C2([NH3+])[C@H]3CCC[C@H]32)n1
",1.25712,0.7178377239229999,4.258007496761625
"COc1ccc(-c2c(CCl)nnn2-c2cccc(SC)c2)cc1
",4.4036,0.485549622675,2.3555845282185888
"C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)Cc1ccccc1
",2.5032,0.8780164486130001,2.6987046174802494
"C[C@H]1CCC[C@@H](NC(=O)CN2CCN(c3ncc(C(N)=O)cc3Cl)CC2)C1
",1.6508,0.7998170597290001,3.037447901571319
"Cc1ccc(C)c(C(=O)CCC(=O)Nc2cc(C)on2)c1
",3.20146,0.8437998809649999,2.0577356628724868
"N/C(=N\C(=O)CCn1nc2ccccn2c1=O)c1ccc(F)c(Cl)c1
",1.6107,0.568781311932,2.6664318955173023
"CCn1cc([C@H]2OCC[C@@H]2C[NH2+][C@@H](C)c2nc(C)no2)cn1
",0.99662,0.872730428253,4.717975652871628
"CC[C@H](C)NC(=O)CN1CCN(C(=O)/C=C(/C)c2ccccc2F)CC1
",2.2879,0.7926710360220001,2.6709325603830187
"CC(=O)Nc1ccc([S@](=O)Cc2nc3ccccc3n2C(F)F)cc1
",3.6976,0.73095049195,2.973792768634464
"COC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3
",2.7809,0.438592899998,2.9392371757676337
"Cc1cccc(NC(=O)c2csc(C[NH3+])n2)c1O
",1.15132,0.7355660770039999,2.82374127214576
"CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(C)cc1C
",2.23316,0.777242196269,3.5466456293846815
"COc1ccccc1NC(=O)C/C=C/c1ccc(C)cc1
",4.04562,0.865057898776,1.8520405435090908
"CN1CCN(C(=O)Nc2ccccc2Br)Cc2ccccc21
",3.933,0.80828456011,2.02020028026368
"C[C@@](O)(c1cccc(Cl)c1)[C@H]1CCOC2(CCOCC2)C1
",3.5233,0.887061448336,4.041841505578754
"O=C(CNC(=O)C(=O)Nc1cc(F)ccc1Cl)NCc1ccccc1
",1.8502,0.713070541116,1.8516628845282896
"CCC[NH+]1Cc2cccc(NC(=O)C(=O)N[C@@H]3C[C@@](C)(OC)C3(C)C)c2C1
",1.2534,0.687588427629,4.8553152637598975
"CC(C)[C@H](O)c1cccc([N+](=O)[O-])c1
",2.2842,0.5951655434600001,2.4703562137840542
"CN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cccc2ncccc12
",4.073,0.511511585501,2.1818649509475385
"O=C1S/C(=C\c2cccc(Cl)c2Cl)C(=S)N1Cc1ccccc1
",6.0307,0.475065459103,2.3064474652815274
"CCOc1nc(Cl)nc2[nH]nc(SC)c12
",2.1269,0.664469848284,3.063044107814905
"CC[C@H](CSC)N(C)C(=O)Nc1c(F)cccc1F
",3.5701,0.87617670422,2.9976171728149157
"C[C@H]1CCC[C@H](C)N1C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1
",0.5441,0.766458456866,4.291892765229346
"Cc1ccnc(N2CCC[C@@H]2c2noc(C(C)C)n2)n1
",2.63292,0.853167413607,3.165127368335087
"Cc1ccsc1/C=C1\Oc2c(ccc3c2CN(Cc2ccccc2)CO3)C1=O
",5.02482,0.565127918178,2.7117895334056272
"CC(C)c1nn(C)cc1CNc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1
",1.9879,0.8410655656939999,3.483765237603709
"COc1ccc(C(=O)CCC(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)cc1
",4.1359,0.5984271281920001,2.087372315484375
"CCC(CC)NC(=O)[C@H](C)[S@](=O)Cc1cc(C)ccc1C
",3.2454400000000003,0.826721634558,3.244112335758297
"CC(C)[C@@H]([NH2+]C[C@H]1CN2CCCC[C@@H]2CO1)C1CC1
",1.2377,0.821482193594,4.532955085363236
"C[C@H]1CN(C(=O)[C@@H](C)NS(C)(=O)=O)[C@H](C)CO1
",-0.4401,0.7781718833519999,3.5456388075953567
"COc1cc([C@@H]2C/C(=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)NN2)cc(OC)c1O
",1.4811,0.41219100229,3.1512709671614503
"O=C(NCCC(F)(F)F)C(=O)Nc1cccc(F)c1
",1.8328,0.658788379396,2.0268489435245165
"CCc1ccc(N2C[C@@H](C(=O)N(CC)c3cccnc3)CC2=O)cc1
",3.05,0.832848822898,2.6709081532498478
"CC[S@](=O)c1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1
",4.3421,0.6223560200930001,2.842140820428348
"O=C1NC2(CC[NH2+]CC2)C(=O)N1CCc1cccc(C(F)(F)F)c1
",0.8957,0.813912178343,3.682058722211329
"CC(=O)c1ccc(C)cc1OCC(=O)N1CCCCCCC1
",3.36912,0.785899229691,1.890337501107352
"NS(=O)(=O)c1ccc(C(=O)N2CC[C@H](c3ccccc3C(=O)[O-])C2)cc1
",0.3272,0.8465774538840001,2.8225767911522515
"CC(C)c1cc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)on1
",3.0528,0.811464888965,2.3660347681376384
"COc1ccc(C(=O)NCc2ccc(Br)cc2)cc1O
",3.0933,0.890862169128,1.6694965646222073
"C[C@@H](O)C[C@H]1CCCCN1S(=O)(=O)N1CCCC[C@H]1C
",1.731,0.866839623038,3.5011306085588263
"CC(C)(C)NC(=O)CNC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
",3.3319,0.713431208663,1.9699173464534072
"C#CCCN1CCN(c2ccc([N+](=O)[O-])c(OC(C)(C)C)c2)CC1
",2.9174,0.467526554215,2.523941195598409
"Cc1cc(OCC(=O)[O-])nc(-n2nc(C)cc2C)n1
",-0.28374,0.776892083302,2.935180600329252
"Cc1cc(Br)c(C)c(S(=O)(=O)NCC(C)C)c1C
",3.30866,0.902060591899,2.4088896734835537
"c1ccc2c(c1)CC[NH+](CC[C@@H]1C[NH2+]CCO1)C2
",-1.0201,0.740535275068,5.42066024021914
"COc1ccc(CC(=O)Nc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1
",4.5934,0.5018977901899999,1.8361668219737144
"C[NH2+][C@H](Cc1ccc(O)cc1)C(C)(C)OC
",0.9215,0.792713984591,3.715996090095955
"Nc1nc2cc(Cl)c(Cl)cc2n1CCc1ccccc1F
",4.3071,0.7479259437970001,2.187493424865025
"COc1ccccc1C[C@@H](C)N(C)C(=O)CC(C)(C)C
",3.5208,0.8048652289630001,2.608297531042292
"CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccc(F)cc3F)on2)cc1
",3.2271,0.5580522577179999,2.2718676138289187
"CCn1c(C)cc(C[NH2+]CC(C)(C)NS(C)(=O)=O)c1C
",0.5160399999999999,0.786114838662,3.6452868013085977
"O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1=Cc2ccccc2OC1
",4.086,0.708827065257,2.4364767283190787
"CC[C@]1(C)C[NH2+][C@@H](C)CN1Cc1nc(C(C)(C)C)cs1
",2.3768,0.929305711334,4.613260609618662
"O=C(NCCCc1ccccc1)c1cc(C[NH+]2CCC(O)CC2)on1
",0.5768,0.654290565595,3.2928605090955045
"COc1ccc(C)cc1[C@H](C)[NH2+]C[C@H]1CCCN1S(C)(=O)=O
",1.0520200000000002,0.860976756351,3.8358527867985965
"CC1(C)Cc2nc3nc([O-])n(Cc4ccco4)c(=O)c3cc2CO1
",1.3577,0.713331333917,3.258993211229837
"COc1ccc(Cl)cc1Nc1nc(N)c(C(=O)c2ccccc2)s1
",4.3619,0.633708380771,2.100255428424408
"CC(C)(C)[C@@H]1CCC(=O)[C@H](C2CCCC2)C1
",4.2081,0.623557717016,3.1982810518133187
"CC(C)c1cccc(NC(=O)Nc2cnn(C)c2)c1
",3.1875,0.874866383947,1.974134284598536
"C[C@@H]1CCC[C@@H](C)C1[NH2+]Cc1cnc(-c2ccccn2)s1
",3.0932,0.931071967888,4.1160495948107165
"CN(C(=O)c1cc[n+]([O-])cc1)[C@H](c1ccccc1)c1ccc(F)cc1
",3.3207,0.532237606937,2.7868667664676146
"O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(Cl)nc1
",3.2381,0.746855155122,2.6795615262735857
"Cc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(C[C@H]([NH3+])C(=O)[O-])c2)cc1
",1.93462,0.474445166285,3.399717751185541
"CC(C)N(C)C(=O)[C@@H](C)N1CCc2c(F)ccc(F)c2C1
",2.5782,0.8536755398389999,3.086431581461418
"O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@@H]1C1CCCC1
",2.6468,0.939912625421,2.758347523261026
"CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@H]1c1ccccc1OC
",1.94962,0.8163072608580001,2.946888329613788
"CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nc2ccc(Cl)cc2c1=O
",4.8145,0.398258203067,2.621512228773396
"C[NH+](C)CCCCNc1ncc(Cl)cc1F
",1.2107,0.7483210178280001,3.5518981256979822
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccoc1
",4.3401,0.585472773798,1.998627103290577
"CC(=O)c1ccccc1C(=O)N1CCc2ccccc2CC1
",3.1302,0.787179736899,1.8099475330109325
"CC[NH+]1CC[C@H](N(C)C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)[C@H](C)C1
",0.2976,0.821136288957,4.358404889327577
"CCO[C@H]1C[C@@H]([NH+](C)Cc2cccnc2C)C1(C)C
",1.60832,0.8810613461040001,4.588867215540748
"C[C@@H]([NH2+][C@@H]1CCCC1(C)C)c1ccc2c(c1)OCCO2
",2.6609,0.917427169316,4.0334731602259515
"Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cc(C)ccc2C)cc1
",3.51856,0.616134747359,2.1530965602107166
"CC(C)(C)c1csc(CNc2cc(F)cc(F)c2)n1
",4.3309,0.8681756928740001,2.3933273458913806
"Cc1onc(-c2ccc(F)cc2)c1C=O
",2.60162,0.705545434837,2.244710041880841
"C=CCn1c(SCC[NH+]2CCCCC2)nnc1-c1cccc(C)c1
",2.60042,0.61820554295,3.496054782011996
"CSCCc1ccc(NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1
",3.3843,0.805071259172,2.2268257472599178
"C[C@@H]1CN(Cc2cccc3cn[nH]c23)C[C@H](c2ccsc2)O1
",3.5864,0.783343665601,3.447930774964277
"COC(=O)[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)[C@H](C)O
",0.43172,0.7025879632359999,2.8253312267678083
"CCc1ccccc1NC(=O)[C@H](C)Nc1ccc([N-]S(C)(=O)=O)cc1
",3.6529,0.767584377369,3.287204474320081
"C[C@@H]1CCc2nc(CN3CCC(OC[C@@H]4CCCCO4)CC3)sc2C1
",3.818,0.770967562221,3.3664407489485653
"COc1cc(F)ccc1N[C@@H](C)[C@H](C)O
",2.0155,0.807543802888,2.790516779184987
"N#C[C@H]1CCC[C@H]1NC(=O)c1ncn[nH]1
",0.22678,0.7396415801940001,3.5460155001152187
"CN1CCc2ccc(NC(=O)N3CCC[C@H]3CN3CCOCC3)cc2C1=O
",1.6432,0.88357810782,2.8621047724023505
"CCC[C@H](NC[C@H]1C[NH+]2CCN1CC2)c1cccc([N+](=O)[O-])c1
",0.6083,0.5815366766160001,5.050476254575137
"C[C@@H](C(=O)NCCc1ccccc1)[S@](=O)Cc1c(F)cccc1Cl
",3.4752,0.796204758253,2.9631233128211463
"CCNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",0.4071,0.697178447484,4.5702626953474645
"CC(C)c1nnc(NC(=O)CSc2nnnn2-c2ccccc2)o1
",1.8995,0.6783510954180001,2.3721719344248022
"CC(C)c1cc(C(=O)N2CCN(C(=O)c3ccncc3)CC2)on1
",1.7912,0.8641690142209999,2.2809009035375296
"Cc1nc2cc(NC(=O)c3cnc4[nH]nc(C)c4c3)ccc2o1
",2.96824,0.587426576682,2.5065894233234847
"O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)n1ncnc1N2
",3.0626,0.852931253796,3.34807909992656
"C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCOCC1)C2=O
",0.7768,0.77233594204,3.584680684586603
"Cn1cc(CCNC(=O)c2ccc(N3CCc4ccccc4C3)cc2)cn1
",2.9553,0.75389228323,2.1309078508351007
"O=C(NC[C@@H](c1cccc2ccccc12)[NH+]1CCCC1)C(=O)Nc1ccccc1
",2.3145,0.588498115463,3.4811770422143398
"Cc1cc(NC(=O)N[C@H]2C[C@H]3CCCc4cccc2c43)c[nH]c1=O
",3.36972,0.7773454671340001,3.4618916650399854
"C#CCN(CC(=O)[O-])C(=O)NCCc1ccco1
",-0.7832,0.700558781436,3.1632074259919136
"COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1
",3.96112,0.536695318053,2.9387476627702562
"C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)OCc2nncn2C2CC2)o1
",3.0860000000000003,0.597792502395,3.551226954064964
"O=[S@@](C[C@@H]1CCC[NH2+]C1)c1ccc(Cl)c(Cl)c1
",2.0744,0.913187686878,4.5121738960677815
"Cc1nc(CS[C@@H]2CCCN(c3ccc(F)cc3C)C2=O)no1
",3.25434,0.844273683881,3.1518840273251456
"C[C@H]1CC[C@]2(CC[NH2+]C[C@@H]2c2ccc(Cl)cc2)C1
",3.1971,0.7904286411489999,4.796026709755909
"CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2ccccc12
",4.484,0.622334063208,2.4348889013393595
"CN(c1ccc(/C(N)=N/O)cc1)[C@@H]1CCSC1
",1.7228,0.374410006117,3.0438677296829915
"COc1ccc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)cc1OC
",3.7736,0.637106597902,2.0407616248179288
"C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2cccs2)CC1
",4.3254,0.600193355526,2.428908312983296
"C[C@@H](Nc1ccc(OCc2ccccc2Cl)cc1)C(=O)NC(N)=O
",2.9143,0.7421565676080001,2.3678396636579433
"Fc1cccc([C@H](Cl)Cc2nc3ccccc3o2)c1
",4.4895,0.629717422864,2.6310308955627573
"NC(=O)[C@@]1(NC2CC2)CCC[C@@H]([NH+](CC2CC2)C2CC2)C1
",0.3624,0.64866426683,4.9238269505998
"Cc1occc1-c1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)o1
",4.596019999999998,0.437684281885,2.852234875937052
"O=C(CSc1n[nH]c(N/N=C/c2cccnc2)n1)Nc1ccc(F)c(F)c1
",2.6547,0.324543757527,2.518417677814353
"Cc1ccccc1CN1CCN(C(=O)NCC2(c3ccccc3)CC2)CC1
",3.5540199999999995,0.86061407769,2.1095336541457144
"CCCN/C([O-])=C(\C#N)C(=O)c1cccc(NC(=O)c2cccs2)c1
",2.27818,0.34407019319700005,2.7270404669458745
"Cc1cc(C)n(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)C3)nn2)n1
",4.92654,0.413598688235,2.772817133708685
"COc1ccc2c(c1)CC/C(=C\[C@H]1C=NN=C1c1ccc(Br)cc1)C2=O
",4.6179,0.664458669133,3.448199637306097
"O=C(NCCc1noc([C@H]2CCCO2)n1)Nc1ccnn1Cc1ccccc1
",2.5301,0.649154344072,2.9835317462585733
"Cc1nc(C[NH+]2CCC(N3CCO[C@@H](C)C3)CC2)cs1
",0.7195199999999999,0.906640452821,4.353224701854563
"COC(=O)[C@H](NS(=O)(=O)c1cccc(F)c1)C(C)(C)C
",1.6917,0.8661046818100001,2.616798747967602
"C[C@H]1CN(C(=O)c2csc(S(N)(=O)=O)c2)C[C@@H]1C
",1.1235,0.896746516915,3.342886201757601
"Cc1cc2ncn(Cc3cc(Cl)ccc3N)c2cc1C
",3.93704,0.7004503700929999,2.211927059127701
"[NH3+]CC1CCC(C(=O)NCCCOc2ccccc2)CC1
",1.62,0.7562245982279999,2.374203519549446
"O=C(NCC1(O)CCCCCC1)[C@@H]1CCCN1C(=O)c1ccccn1
",1.8877,0.8216513281810001,2.776081230172924
"COCC[NH2+][C@@H](C)[C@@H](C)Cc1ccc(F)c(Br)c1
",2.3651,0.767935726874,4.013336221380834
"CCCCCCc1c(C)nc(N)nc1Cl
",3.14342,0.612755350138,2.2638937191791517
"C[C@H]1CN(C(=O)[C@@H]2CCO[C@@H]2C)c2ccccc2S1
",2.9388,0.7830435035809999,3.679526880235029
"CC[NH+](CC)Cc1ccccc1C/[NH+]=C(/N)N1CCOCC1
",-1.6612,0.4619947543399999,4.094633247296647
"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cncc(F)c2)C1
",0.6858,0.892460838799,4.199726558912845
"CC(C)(C)Oc1cc(C(=O)N2CCO[C@@H](c3ccccc3Cl)C2)ccn1
",4.126,0.779402021074,2.8947374075906063
"C[C@H]1CCC[C@@H](C)C1NC(=O)Nc1ncnn1C
",1.7613,0.8471836248379999,3.7766474139844775
"Cc1ccccc1NC(=O)N(C)c1ccccc1
",3.66332,0.830286560915,1.6224190459014167
"Cc1cc(=O)c(C(=O)NC[C@H]2CC[NH+](CC(C)C)C2)c[nH]1
",-0.02608,0.734484222625,4.618647055349049
"COc1ccc2oc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)c2c1
",2.53092,0.808276473709,2.2727374015515736
"COC(=O)[C@@H](C)OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
",0.7758,0.612817414613,2.8174380540736963
"Cc1cccc(OCCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
",2.9838400000000003,0.507937108231,2.070415272527333
"Cc1ccc(-n2cnnc2S(=O)(=O)CCS(C)(=O)=O)c(C)c1
",0.70244,0.806186055263,2.6965246609677216
"CCn1nccc1C(=O)NCc1ccc(OC)cc1
",1.8416,0.8969958942,1.87523868711426
"COC(=O)[C@H](c1cccc(C#N)c1)N1CCN(c2ccc(OC)cc2)CC1
",2.60318,0.75698306429,2.588128533256881
"Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1cc(C#N)cs1
",3.3559,0.795696359885,3.1287519064753884
"CCc1ccc(CNC(=O)NCc2cc(=O)[nH]c3ccccc23)s1
",3.1514,0.657616996271,2.2745164160301528
"COc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c(C)c1
",2.02142,0.414419173143,3.5338060693636604
"CC1(C)Cc2cccc(OCC(=O)NCCc3c[nH]c4ccccc34)c2O1
",3.6191,0.684171885793,2.300122411542164
"O=C(NCc1cccs1)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.6067,0.8553260314769999,3.0092105343882007
"O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccc(Cl)cc1
",1.7611,0.676798884561,2.015989147039789
"O=[N+]([O-])c1cc([C@@H](O)c2ccccc2)ccc1Cl
",3.3299,0.669971863919,2.3155874199881983
"C[C@H]1C[C@@H](C)CN(C(=O)C[NH2+]CCn2cccn2)C1
",-0.049,0.781655060872,4.159906578264563
"Cc1nn([C@H]2CCCCC[C@@H]2O)c(N)c1-c1ccccc1
",3.30682,0.817446273319,3.0161507423517016
"CCC(=O)NCc1ccc(C(C)(C)C)cc1
",3.0103,0.8227433784649999,1.6556243250799962
"CNc1nc(C)c(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)s1
",3.36032,0.903439308062,2.8062712462600565
"COc1ccc(C[NH+](C)C2CC[NH+](C)CC2)c(OC)c1OC
",-0.5958,0.767715296877,4.689334624827428
"CC1CCC(NC(=O)NCC(=O)N(C)CC(F)(F)F)CC1
",1.885,0.838041423457,2.4307524116409613
"O=C([O-])c1cn(C2CN(C(=O)[C@@H]3CC=CCC3)C2)nn1
",-0.6188,0.7145644249590001,3.6634930421349727
"CC[NH2+]C[C@H](C)c1nc2c(F)cccc2[nH]1
",1.3888,0.8149553783050001,3.939039238575383
"COc1cc2c(cc1OC)CN(C(=O)CSc1ncccn1)CC2
",2.1708,0.6132100375739999,2.2368267839231297
"CC(C)Cc1ncc(CN2CCO[C@@H](C)[C@@H]2C)s1
",2.9508,0.831458569534,3.6260943940652943
"COc1ccc([C@@](C)(O)C(C)(C)C[NH3+])cc1
",1.1708,0.816404665831,3.317690007806152
"O=C(NCc1ccccn1)[C@H]1CCCN(C2CC[NH+](CC3CCCCC3)CC2)C1
",2.0374,0.773314931496,3.7326325720470255
"CCCC/C(=N/c1ccc(N)cc1)C1=C([O-])CC(C)(C)[C@H](C(=O)OC)C1=O
",2.9341,0.354961101901,3.7424960506709737
"COc1ccccc1C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
",3.4502,0.72343539212,2.1798143822695
"CC[C@H](C[C@@H]1CCCCO1)C(C)=O
",2.5608,0.669463236683,3.1220807180822048
"COc1ccc2c(c1)CN(Cc1cn(C)nc1C(C)C)CC2
",3.1104,0.857638651762,2.3870816698418444
"Cc1noc(C)c1CCC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)[C@H](C)C1
",1.97624,0.8364696891500001,4.1589898932566385
"FC(F)c1cccnc1Br
",2.7817,0.642389800361,2.670515520521666
"C[C@H]([NH2+]C[C@@H]1CNc2ccnn2C1)c1ccc2c(c1)CCC(=O)N2
",1.1341,0.798524510177,4.562083772063397
"C=C1c2ccccc2C(=O)N1CC(=O)N(CCC(F)(F)F)CC1CC1
",3.3041,0.774392624692,2.5502075710182712
"O=C(/C=C/c1nc2ccccc2s1)NCc1ccc([N+]2=CCCC2)cc1
",4.1345,0.5267777007209999,2.9724250938592647
"COC(=O)c1cc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ccc1OC
",2.4128,0.627260865567,2.3266917179136666
"CC(C)C[NH+]1CCN(C(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
",0.0962,0.568059217735,3.7561358106538747
"CNC(=O)[C@H]1CCCN(C(=O)c2cccc(NC(C)=O)c2)C1
",1.2432,0.892113030748,2.3291010813217525
"CC[NH+](Cc1cc(Cl)cc(Cl)c1O)[C@@H](C)CS(=O)(=O)CC
",1.927,0.790458187836,4.3569550080859685
"C[C@@H]1CCC[C@H](CNc2cnn(CC(F)F)c2)C1
",3.3864,0.858804550282,3.3802367108073734
"Cn1c(N/N=C/c2ccccc2OC(F)F)nc2ccccc21
",3.6207,0.562771526341,2.2927481645822247
"CCC(F)(F)C(=O)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
",2.3119,0.921193463587,2.6336362911216984
"C[C@@H](NCc1c[nH+]cn1C1CC1)c1cccnc1
",1.8829,0.8765816609200001,3.8685602128876058
"COc1cc(/C=C(\C#N)[C@H]2N=C(CS[C@@H]3[NH+]=c4ccc([N+](=O)[O-])cc4=[NH+]3)CS2)ccc1O
",-1.13912,0.27900433029,5.220221264991715
"CCOC(=O)C(C)(C)N(C)C(=O)c1ccc2ccccc2n1
",2.6485,0.81159739838,2.3124902802636798
"Cn1nccc1C(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.1274,0.862019405476,2.9854587222113285
"CCO[C@@H]1CCCN(C(=O)Nc2ccccc2S[C@@H](Cl)C(F)(F)F)C1
",4.9387,0.541788002896,3.356802404918918
"CCN(C[C@@H](C)C#N)C(=O)Nc1cccc(Cn2ccnc2C(C)C)c1
",4.0682800000000015,0.785201430505,2.9423498680753277
"C[C@@H](C(=O)Nc1nccs1)[NH+]1CCC[C@H](c2nc3ccccc3o2)C1
",2.0738,0.753054839352,4.32879331057595
"CCNC(=O)c1ccccc1NC(=O)Cc1ccc(OC)cc1
",2.6261,0.858670341936,1.6245478203111112
"CC(C)c1ccc(NC(=O)C(=O)N[C@@H](C)CC[NH+](C)C)cc1
",0.7878,0.691668950399,3.378336727975737
"CC(=O)N(C1CC1)[C@@H]1CC[NH+](CCO)C1
",-1.3532,0.640715096374,5.1029351562956835
"CCCC(=O)N[C@@H]1CCCN(c2cc(C#N)c3cc(Cl)ccc3n2)C1
",3.64498,0.883574386989,2.8361415226973015
"NNc1cccc(COc2cccc([N+](=O)[O-])c2)n1
",1.8544,0.485959754135,2.132715610191184
"CS(=O)(=O)c1ncc(C[NH+]2CCCC[C@@H]2c2nccs2)n1Cc1ccccc1F
",2.2406,0.646390528712,4.331384434543631
"Cc1nc2ncnn2c(NCC(C)C)c1C
",1.80904,0.8609493960529999,2.6646806431805
"CCN(CC)c1ccc(C(=O)NNC(=O)c2cccc(N(C)C)c2)cc1
",2.6736,0.7799467808730001,2.0277891048482757
"COC(=O)[C@@H](C)CN(C)Cc1ccc([N+](=O)[O-])c(F)c1
",1.9748,0.45590851368,2.707887951942146
"CN(CC(C)(C)O)C(=O)[C@H]([NH3+])CCS(C)(=O)=O
",-1.7391,0.6327568094680001,4.035790531880794
"O=C(CCc1ccncc1)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1
",4.2262,0.587008579416,2.2295051025167005
"NC(=O)[C@@H]1CCN(C(=O)c2c(F)cccc2Cl)c2ccccc21
",3.0985,0.906572015987,2.7367452477393464
"O=C(c1coc(-c2ccccc2)n1)N1CCCCc2ccccc21
",4.3247,0.67710825363,2.077216552635738
"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2s1
",3.7572,0.635440757924,2.711976570271039
"CCc1noc(CN(C)C(=O)Nc2ccc(N3CCO[C@@H](C)C3)cc2)n1
",2.521,0.881791561069,2.8770770510275114
"COc1cc(/C([O-])=N/S(=O)(=O)N(C)Cc2ccccc2)ccc1C
",1.48732,0.591159294849,2.655227908885124
"C[C@@H]1CSC(NCc2ccccc2)=[NH+]1
",0.3481,0.748077523737,3.79695101120812
"Cc1ccnc(NCCC[NH+](C(C)C)C(C)C)n1
",1.28872,0.7258729713959999,3.5309717839197017
"O=C(c1cc2ccccc2[nH]1)N1CCCC[C@@H]1CCc1ccc(O)cc1
",4.501,0.6973589118979999,2.5992141393303867
"O=C(CC[C@@H]1CCCO1)Nc1nnc(C2CCCCC2)s1
",3.4835,0.884131692295,2.7706908600860185
"COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(Br)cc1
",3.0537,0.7007815173109999,1.954859607217367
"CC[C@H](C)CNC(=O)c1cccc(C(F)(F)F)c1NC
",3.523,0.8499425822679999,2.7244641493296644
"CN(Cc1cc(Br)cs1)C(=O)CN1CCO[C@@H](C(N)=O)C1
",0.6551,0.834014318043,3.084149609123412
"CC(C)COC[C@H](NC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1)c1ccco1
",2.5031,0.791253966187,3.478572103676738
"CCc1nncn1CC[NH2+]Cc1ncc(-c2ccccc2)s1
",1.7276,0.6808842046119999,3.4367200435772887
"O=C(CCc1ccccc1)N1CCN(c2ccccc2)CC1
",2.968,0.8569342439000001,1.5572026471275835
"Cc1cccc([C@@H](Br)C(=O)c2ccc3c(c2)OCO3)n1
",3.43762,0.6240078117769999,2.9035152225860994
"C[NH+]1CCC(NC(=O)c2ccccc2-c2ccccc2)CC1
",1.7605,0.895302794874,2.8402272033406035
"CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)cc1
",4.5761400000000005,0.74291365406,2.5286914614819214
"C[C@H](CNC(=O)NCC1(O)CCOCC1)c1ccc(F)cc1F
",1.909,0.777826334268,3.0441341900470387
"O=C(Cn1cnc2ccccc2c1=O)Nc1cccc[n+]1Cc1ccccc1
",2.371,0.548244497148,2.4295930981335823
"COC(=O)CC1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1
",2.0634,0.866055847088,3.4528451730757865
"O=c1[nH]c(CN2CCc3cc(F)ccc3C2)nc2ccccc12
",2.6205,0.789030945555,2.215467901561663
"CC(C)NC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
",2.5272,0.611795398062,2.4419528438931923
"CC1=N[C@@H](C(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)C(C)=C1C
",1.243,0.701027813539,3.5238233423368204
"CNc1[nH+]n(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccccc2)no1
",3.20706,0.4231140050060001,3.1785432808574754
"O=C(NCc1csc(Br)c1)NCc1ccco1
",3.103,0.8992130161149999,2.2808285912597075
"Cc1nnc2n1CCC[C@H]2NC(=O)N[C@@H](CO)Cc1ccccc1
",1.3242200000000002,0.779984710884,3.168680293802528
"CCCn1c(C)nnc1CS(=O)(=O)[C@@H](C)C(=O)NC1CCCCC1
",1.74872,0.8091092655159999,2.991323986797489
"NS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)o1
",-0.4958,0.6971059791449999,4.348262693709934
"CC(=O)N(C(C)=O)c1ccccc1-c1ccccc1
",3.253,0.810107588943,1.9661139652952
"CNC(=O)c1ccc(NC(=O)NCc2ccccc2CO)cc1Cl
",2.5136,0.668624764479,1.9665985904423702
"Cc1nn(C)c(C)c1CCCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",3.38984,0.775485367271,3.229225914657261
"Cc1ccc(N2C[C@@H](C(=O)N[C@@H](C)c3cnn(C)c3)CCC2=O)cc1C
",2.65734,0.914393036711,3.0227531498447315
"COc1cccc(C(=O)N2CCN(C(=O)C3C[C@@H](C)O[C@H](C)C3)CC2)c1
",2.1832,0.8315977189820001,2.9106825228689672
"CCCC(=O)C1=C(Nc2ccccc2C)CC(C)(C)[C@@H](C(=O)OC)C1=O
",3.81842,0.461277627577,3.1256940988445585
"CN1CCO[C@@H](C[NH+](C)Cc2ccc(C(=O)[O-])cc2)C1
",-1.6046,0.746868781352,4.4861155546736065
"Cn1ncnc1CNC(=O)N1CCC[C@@H]1COc1ccccc1
",1.5681,0.917081763903,2.7385489288530085
"O=S(=O)([N-]c1ccccc1[C@H](O)C(F)(F)F)c1cccc(Br)c1
",4.4389,0.777234932614,3.7044391218088237
"Cc1cc(NC(=O)C(=O)NCc2ccnc(OC(C)(C)C)c2)ccc1F
",2.96132,0.81488943825,2.316769034425741
"O=C(Cn1c(=O)cnc2ccccc21)N1CCN(Cc2ccc(Cl)s2)CC1
",2.4558,0.671920445919,2.2912661985244114
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1c(CC)ccc(Cl)c1CC
",4.2753,0.785495715762,3.216546680509468
"Cc1ccc(/C=N/NC(=O)CSCc2cc(C)cc(C)c2)cc1
",3.99536,0.6212251361360001,2.100780956405787
"CC(C)c1noc2ncc(C(=O)N3CCc4sccc4[C@H]3c3ccccc3)cc12
",5.1956,0.454165553485,3.079276234198828
"O=C(/C=C\c1cccs1)Nc1ccc(-c2cc[nH]n2)cc1
",3.7901,0.697759534249,2.5397691787448253
"O=C(Nc1cnc2ccccn2c1=O)N1CCN(c2ccccc2)CC1
",2.0486,0.772256355186,2.152364509706576
"O=C(CCc1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2
",3.3602,0.8962866456980001,1.9699755938693555
"COc1ccc([C@]2(C)NC(=O)N(Cc3csc(-c4ccccc4)n3)C2=O)cc1OC
",3.7945,0.591847588589,2.7030889588611693
"CCc1cc2c(=O)[nH]c(-c3ccncc3)nc2s1
",2.609,0.7651278334880001,2.422772526583632
"N#C[C@@]1([C@@H](O)C(=O)[O-])CCCc2ccccc21
",-0.10492,0.7918987239730001,3.9906508396029703
"COC(=O)[C@H](C)NC(=O)[C@H](C)c1ccc(CC(C)C)cc1
",2.6663,0.816664798516,2.69944914894511
"Cc1cc(N[C@H]2CCCN(S(C)(=O)=O)C2)nc(-c2ccccn2)n1
",1.68292,0.912586343689,2.8666347436876585
"CCC[NH+](CCO)Cc1ncc(Cl)n1C
",-0.1393,0.7399531469859999,4.805021930811456
"CC(C)c1ocnc1CS(=O)(=O)c1ccccc1C#N
",2.64358,0.8608591982350001,2.864096774412417
"O=C(NCc1ccc(-n2ccnc2)c(F)c1)c1cc(Cl)c2c(c1)OCO2
",3.3235,0.7478717905429999,2.3847254894636603
"C[NH2+][C@H]1c2ccc(Cl)c(Cl)c2C[C@H]1C
",2.4199,0.7639429882559999,4.417816088178473
"O=C(C#Cc1ccccc1)NCC[S@@](=O)Cc1ccccc1
",2.1032,0.8631677551829999,2.9032427742599616
"Cc1ccc(CS(=O)(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
",3.15612,0.7910728550049999,2.2680099290241014
"CCC1(C[NH2+][C@H](C(N)=O)c2ccccc2)CCC1
",1.3567,0.7916258858409999,3.715727112295889
"C[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc(C#N)c(Cl)c2)C1
",2.13858,0.8634853721510001,2.6953981126716156
"Cc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)[N+]4=CCSC4=NC3=O)cc2)c1
",3.30119,0.370714527582,2.979044660047279
"CCC(=O)NC(=S)Nc1ccc(C(C)C)cc1
",3.033,0.801198713512,1.8461271169576128
"CCCC[C@@]1(CC)CC(=O)NC(=O)[C@@H]1CC
",2.6457,0.7284977811740001,3.752164309253553
"Cc1csc([C@@H](NC(=O)NCc2ccc(Cl)cc2)C2CC2)n1
",4.05542,0.8338386446580001,2.7047584380316745
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1[C@@H](c1ccccc1)c1ccco1
",0.4122,0.904142297926,4.769575164897426
"CN(Cc1ccc(C(N)=O)cc1)C(=O)CSCc1ccncc1
",2.0723,0.847204084152,2.0819352759324143
"COc1ccc([C@H]2C3=C([O-])CCCC3=NC3=NC(SC(C)C)=NC(=O)[C@H]32)cc1
",3.0842,0.775980011654,4.351532397838282
"CCC[NH2+][C@@H](COC(C)C)c1cc(F)cc(Br)c1
",3.0277,0.812252307473,4.0332133163775215
"CC(C)N1C(=O)C=C(c2ccc(Cl)cc2)Nc2cc([N+](=O)[O-])ccc21
",4.4562,0.621676408053,2.6327134435345005
"O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1
",2.8676,0.90984883108,2.0271343630306955
"CC(C)c1cc(C(=O)N/N=C/c2ccco2)[nH]n1
",1.89,0.641875923329,2.6823095436389743
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1sc(C)cc1OC(F)F
",3.4675199999999995,0.821641190149,3.897165695032332
"C[NH+](C)CC(C)(C)CNc1cccc(F)c1C(=O)[O-]
",-0.2282,0.774362412368,3.850824943524517
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@@H]1CCO[C@@H]1C
",3.01352,0.931610458862,3.3013699731209325
"CCC1(CNC(=O)c2cccc(NC(=O)C3CC3)c2)CCC1
",3.3452,0.830538002114,2.077288804853844
"CSC1(CNC(=O)[C@@H](C)CCc2cccc(F)c2)CCOCC1
",3.4228,0.8101405299250001,3.3013777551357966
"CC[C@H](NC(=O)N[C@@H](C)c1ccc(Cl)s1)[C@@H]1CCCO1
",3.7193,0.8449389709749999,3.5350274317356503
"N#Cc1ccsc1NC(=O)CN1CCc2c(F)ccc(F)c2C1
",2.89478,0.931899854074,2.540010778890995
"C[C@@]1([C@H]([NH3+])c2ccc3c(c2)OCCO3)CCCO1
",1.3099,0.870394511278,3.9272584650712115
"CCn1c(=O)n(CC(=O)N(C)Cc2ccc(C)cc2C)c2ccccc21
",3.0983400000000003,0.700179881708,2.1557352586944307
"CO[C@H](C(=O)Nc1ccc(C(=O)NCC(C)C)cc1)c1ccccc1
",3.3986,0.7955133859729999,2.252969911491604
"Cc1c(C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)cnn1C(C)C
",2.84992,0.92566009964,4.446331115909425
"CCc1ccc(C(=O)NC2CC[NH+](C[C@@H](O)CC)CC2)cc1
",0.797,0.739850171166,3.711353723391476
"Cc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c(C)c1
",1.7267400000000002,0.676676931345,4.0623989135504415
"C[C@@H](Cn1ccnc1)NC(=O)/C=C/c1cc(Cl)cc(Cl)c1
",3.408,0.839741505263,2.8855571215992466
"CN(C(=O)COc1ccc(C(N)=S)cc1)[C@H]1CCSC1
",1.6635,0.8453737115279999,2.817690844332775
"CC(C)C[C@H](NC(=O)C1CCC(C)CC1)C(=O)Nc1nccs1
",3.4388,0.8176627471610001,2.6830827477393453
"Cc1nc(C)c(C(=O)NC[C@H](C)c2cccs2)s1
",3.35494,0.915345427654,2.812675419988196
"CC1=N[C@H](C(=O)N2CCC(CC(=O)NCc3ccc(Cl)cc3)CC2)C(C)=C1C
",3.7644,0.791879436797,3.1231757043394173
"CCCn1cc(S(=O)(=O)N2CCO[C@@H](C#N)C2)nc1C
",0.5146,0.824176108008,3.466758167010097
"COc1ccc(C2=NN(CC(=O)N[C@@H](C)c3ccccc3)C(=O)CC2)cc1
",2.8991,0.8485412747669999,2.6029007610291064
"CC(=O)c1cccc(NC(=O)Cc2cc(-c3ccc4c(c3)OCO4)on2)c1
",3.4541,0.682608692094,2.214418269530329
"CCOc1ccc(-n2nnnc2SCC(=O)c2ccc(C)cc2)cc1
",3.3444199999999995,0.469804390395,1.961770466945873
"Cc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
",4.3292199999999985,0.8466292348800001,2.769692669556372
"C[NH2+][C@H](c1cccc(C)c1)[C@@H]1CCO[C@]2(CCSC2)C1
",2.53162,0.924705546326,5.038759225656144
"CC(C)c1cccc(N(C)S(=O)(=O)CC2CCC2)c1
",3.3761,0.813473770181,2.319760255741711
"CCC[NH2+]Cc1c(C)nn(C)c1N1CCC[C@@H]1C(N)=O
",-0.34398,0.7245252690940001,4.037247397779328
"COc1ccc(CC[C@@H](O)[C@@H](C)c2ccncc2)cc1
",3.1874,0.8642261387829999,2.7365597999020643
"COc1ccccc1[C@H](C)NC(=O)C1CCCCC1
",3.4527,0.8819727672490001,2.1479135529054147
"C[C@@H](C(=O)NC[C@H](C)c1ccc(F)c(F)c1)[NH+](C)C
",0.7175,0.826664383938,3.84479529621328
"Cc1cc(C(=O)[O-])cc(S(=O)(=O)N[C@@H](C)CC(C)C)c1C
",1.37984,0.868671307048,3.1583338708387068
"CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)CCc3c[nH]c4ccccc34)n2)s1
",5.0167,0.399116938527,3.0990949278815787
"CCOc1cc2c(cc1/C=C1/C(=O)N(c3cccc(C(=O)[O-])c3)C(=S)N=C1[O-])OCO2
",0.6514,0.501400285749,3.3101907062549163
"CC(C)NC(=O)Nc1ccccc1C(=O)OCc1ccc(F)cc1
",3.7126,0.79822589954,1.773289750029054
"CCO[C@H](C)C(=O)OCc1ccc(C#N)cc1
",2.02648,0.73347893182,2.4651202255913383
"CCC[NH+](CC(=O)Nc1sccc1C#N)CC1CCCCC1
",2.43348,0.810385019867,3.986874779754468
"COCC[NH2+]Cc1ccco1
",-0.0106,0.626505743017,3.838366682451076
"Cc1ccccc1C(=O)NNC(=O)[C@H](C)Oc1ccccc1Cl
",2.87692,0.839350147773,2.2503882765855003
"CC(C)(C)c1cc(NC(=O)N(CCc2ccccn2)Cc2ccc(F)cc2)no1
",4.783,0.622027376222,2.4289030078251663
"CC[C@@H]1CCCCN1C(=O)C[S@](=O)Cc1nccn1C(F)F
",2.318,0.8038237698999999,3.7232854475804382
"O=C(c1ccc(Br)cc1)N1CCC(Oc2nc3ccc(F)cc3s2)CC1
",4.8815,0.5636032422039999,2.2317956433098125
"CCC(=O)N1CCC([NH2+]CCOc2ccccc2)CC1
",1.0298,0.8004241940060001,3.0135057158158407
"C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccccc1)c1cc(F)ccc1N1CC[NH+](C)CC1
",0.6583,0.663177740801,3.55646491405664
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(C)(C)C1
",2.40892,0.8684794246520001,2.7531999368571523
"CC[NH2+]CCC(=O)NC1(CC(=O)[O-])CCC1
",-1.8613,0.53204351714,4.269233985187329
"COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2ccco2)CC[C@H]1CC(=O)[O-]
",1.942,0.7308028918610001,3.774577344282053
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1c(F)cccc1Cl
",2.9396,0.914655187498,3.0471940080033963
"Cc1nn(-c2ccccc2)c(O)c1C(c1ccco1)c1c(C)nn(-c2ccccc2)c1O
",4.85924,0.400753383787,2.7791548862086457
"COCCC1(C[NH2+][C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.5551,0.7343847184540001,5.457463311012934
"C[NH+]1[C@H]2CC[C@@H]1CN(CC[NH2+]Cc1ccccc1)CC2
",-0.4986,0.723415727466,5.853188654977589
"Cc1cc(C(=O)N2CCC[C@H]2C[C@@H](C)O)ccc1F
",2.50962,0.910731978007,2.8768964204736367
"O=C(CN1CCO[C@H](c2ccc(F)c(F)c2)C1)NCCOc1ccc(F)cc1
",2.6724,0.731156450586,2.628851192505097
"CN(Cc1nccs1)C(=O)NCCCN(C)c1ccccc1F
",2.9501,0.783658376629,2.43796462504484
"Cc1ccc([N+](=O)[O-])c(NCc2ccccc2CN2CCCC2=O)c1
",3.63772,0.627047623625,2.1688382350932205
"CN(C[C@@H]1COc2ccccc2O1)C(=O)c1n[nH]c(=O)c2ccccc12
",1.8351,0.7834729176909999,2.7840291757676336
"CCCCOc1ncccc1CNC(=O)C1C[C@@H](C)O[C@H](C)C1
",3.0803,0.774874405874,3.111042812053129
"Cc1ccc(CNC(=O)Cn2cc3c(n2)CCCC3)cc1
",2.38672,0.936690680359,2.1543878827272533
"COc1ccc(/C=C2/Cc3c(Cl)cccc3C2=O)cc1F
",4.3101,0.740748069948,2.32362693203582
"COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2nc3ccccc3[nH]2)oc1C
",2.29042,0.6735180935259999,2.994185745223092
"CCOc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
",1.9905,0.5316764041359999,3.1540345275249777
"COc1cc(NC(=O)NCC#CCOc2cccc3ccccc23)cc(OC)c1OC
",4.0695,0.542883358352,2.3669600562385256
"COc1cccc(-n2cc(CN(C)C(=O)c3cn(CC4CCCCC4)nn3)cn2)c1
",3.3249,0.5884632301039999,2.5363456507753264
"Cc1cc(CNc2cccc(-c3nnc(C)s3)c2)n[nH]1
",3.15714,0.761719187398,2.48591950891929
"CNC(=O)Cn1ccc2ccc(NC(=O)c3cc(C)ccc3F)cc21
",3.08712,0.757743166496,2.1355842032096093
"COCCNC(=S)N1CC=C(C2=c3ccccc3=[NH+]C2)CC1
",-1.2959,0.565265124313,3.658563020648296
"Cc1c(C(=O)O[C@@H](C)Cn2cccn2)nnn1-c1cccc2ncccc12
",2.56592,0.506050536299,3.06898051204732
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCNC(=O)c1ccc(F)cc1Cl
",3.4433,0.630056366378,2.1912675481628767
"CCOC(=O)c1csc(NC(=O)c2cccc(C#N)c2)n1
",2.44378,0.8752996136,2.0345262801453377
"COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1
",2.604,0.8767916344650001,1.671127605299759
"CCOc1cc(Br)c2c(c1)[C@H](O)CCC2
",3.2175,0.880761156192,2.861723002910088
"O=C(Nc1nc(C2CC2)cs1)NC1CC[NH+](C2CCCC2)CC1
",2.1319,0.792313826682,3.7452943079910543
"C[NH2+][C@@H]1CC[C@@H](N2CCC[NH+](C)CC2)C1
",-1.6789,0.596962610489,5.951667704292007
"C/C(=C/C(=O)N1CCOC[C@H]1C(N)=O)c1ccc(C(F)(F)F)cc1
",1.8214,0.85775544671,2.995738005086892
"COc1ccc(NCc2cc(-c3ccccc3)no2)cc1
",3.9623,0.7416437655060001,1.7996565236579762
"C=C(C)[C@H](Cc1cc(C)cc(C)c1)[NH2+]C
",1.98384,0.726143422853,3.8066011897232745
"COc1cccc(/C=C/C(=O)/C=C/c2ccsc2)c1
",4.0524,0.738083047294,2.3422895029650768
"C[C@@H](OC(=O)c1cccnc1)c1nc(C(C)(C)C)no1
",2.6801,0.797971037612,2.846712292884224
"CO[C@]1(C)C[C@H](NC(=O)Cn2ccc(C(F)(F)F)n2)C1(C)C
",2.2217,0.928133744025,3.8165000016527086
"CCC(=O)Nc1ccc2c(c1)nc(CC[NH+]1CCC(C)CC1)n2C
",1.7791,0.88481722975,3.4505506772931858
"Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)[C@@H]1CCC[C@H]1S(C)(=O)=O
",3.72162,0.661599283437,3.3603902210277505
"Cc1cc(N[C@@H]2CCCC2(C)C)nc(C(C)C)[nH+]1
",3.3181199999999995,0.875064049907,4.394162766926971
"COC(=O)[C@@H](C)[C@H](C)[NH+]1CCC[C@@H]1CO
",-0.7764,0.634132025957,5.299715047884559
"O=CN1CCc2cc(C(=O)COc3ccc(Cl)cc3[N+](=O)[O-])ccc21
",3.0288,0.33788680267899995,2.473909038374444
"CCc1ncnc(N[C@H](C)c2ccc(Cl)s2)c1F
",4.0661,0.8863219179440001,3.2054381892189645
"Br[C@@H](Cc1nc2ccccc2o1)[C@H]1CCCOC1
",3.5604,0.793622154517,3.256815537751796
"COc1ccc(S[C@H](C)C(=O)NC(C)(C)c2ncc(C)s2)cc1
",3.99222,0.772320625704,2.997814272464621
"Cc1nc(C2CCN(C(=O)Nc3cnc(-c4ccccc4)s3)CC2)n[nH]1
",3.64812,0.719195751563,2.6421885987754017
"COc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(=O)c1cccc(C)c1
",2.1158200000000003,0.641850300487,2.8328072741289674
"COc1nc(C)c(C[NH2+]CC2CC2)s1
",0.93352,0.801826945805,4.107262834212848
"CC[NH+]1CC[C@@H](N(C)Cc2cnc3c(C)cccn23)[C@H](C)C1
",1.38772,0.932774792693,4.730065727313315
"COc1ccc2nc(Nc3ncnc(N4CCCCCC4)c3N)sc2c1
",3.8011,0.6998338880030001,2.335793254645848
"CCc1nn(C)cc1NC(=O)C(=O)NCCC(C)C
",1.0833,0.7934954391879999,2.5311231516693127
"COc1cc(F)cc(CNc2ncnc3nn(C)cc23)c1
",2.1231,0.799003043752,2.512735158893708
"N/C(=N/OCCCOc1ccccc1)c1ccc(F)c(F)c1
",3.0708,0.365635000554,2.0860947857581853
"CCCNC(=O)N(Cc1cccc(OC)c1)C[C@H]1CCCO1
",2.7958,0.837289836048,2.5062374171171062
"N#C[C@H](NC(=O)C[C@H](O)c1ccccc1)c1cccc(Cl)c1
",3.14458,0.877965671916,2.880639387294876
"CCN(Cc1cnc2ccc(C#N)cn12)C[C@@H]1CC[NH+](Cc2ccccc2)C1
",2.13288,0.691815775639,4.301850482717279
"Cc1cnc(C(C)(C)NC(=O)c2cnc([C@H]3CCCO3)s2)s1
",3.42462,0.909181161395,3.594853971530433
"COC(=O)c1ccoc1CSc1ccccc1C(N)=O
",2.4574,0.6752106036069999,2.2913298063804484
"CC(C)C[NH+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)C1CC1
",1.38578,0.809428116514,3.859046614788309
"Cc1cc(C)cc(OC[C@H](O)CN2C(=O)N[C@H](CC(C)C)C2=O)c1
",2.00964,0.75153756332,3.1391720560870664
"CCOc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1
",2.9161,0.688321980892,2.800842200585379
"CCOC(=O)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13
",3.5338,0.34817669551,2.3282041258592443
"Cc1nc(C)c(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)s1
",3.76454,0.632165914704,2.347420133954305
"CC(C)OC(=O)[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1F
",3.162,0.6548963963409999,2.7982651515855004
"CC(=O)N[C@@H](C(=O)N1CC2(CCCC2)c2ccccc21)C(C)C
",3.0057,0.922378739162,3.3059307705817824
"CC1CC[NH+](Cc2ccc(CNC(=O)C3(c4ccc(F)cc4)CC3)cc2)CC1
",2.9885,0.784491901115,3.2245611985088165
"Cc1cccc([C@H](CNC(=O)c2ccc3cc[nH]c3c2)N2CCOCC2)c1
",3.2796199999999995,0.719062700429,2.6868742128936987
"CC[NH2+][C@@H]1CCN(c2ccc3c(c2)OCO3)C1
",0.5773,0.8483853184800001,3.7070908835291463
"COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@H](C)CC2)c1
",2.18192,0.783550307831,2.508671363952189
"O=C(Cc1cccc(F)c1)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
",2.6046,0.710623160986,3.5514087795928235
"CCNC(=O)NC1(C(=O)NN2Cc3ccccc3C2)CCCC1
",1.6653,0.797405466872,2.704251661085721
"CC(=O)Nc1cc(NC(=O)CCC(=O)c2ccc(F)cc2F)ccc1F
",3.6639,0.7477374902860001,2.0042983952058044
"COc1cc(C)c(SCC(=O)OC(C)C)cc1OC
",3.05592,0.58631277248,2.093538536284699
"Cn1cc(Br)cc(NC(=O)N2CCC[C@H]2CC(C)(C)C)c1=O
",3.5803,0.844008787256,3.037395137362962
"CS[C@@H](C)C(=O)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",2.1611,0.66203641646,2.9297928428462434
"Cc1nn(C)c2sc(C(=O)N3CCC(CN(C)C(=O)OC(C)(C)C)CC3)cc12
",3.66232,0.759186179097,2.604837504176832
"Cc1noc2ncc(NC(=O)[C@H]3CN(C)CCO3)cc12
",0.80032,0.8877783169589999,3.163682024205533
"C[C@H](CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(C(F)(F)F)cc1
",4.456,0.505485971325,2.6520905420264094
"CCC(=O)Nc1ccc(Cl)c(NC(=O)NCc2ccccc2C)c1
",4.31862,0.7235554386040001,1.8249049050233133
"CC(C)(CC(=O)[O-])NC(=O)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",-0.6942,0.746536754845,4.954626832335049
"CCCCOc1ccc(C[NH+]2CCC[C@H](c3nc(C)no3)C2)cc1
",2.51942,0.79160968145,4.023836299535925
"Cc1nc(C(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)n[nH]1
",-1.09068,0.6692420954070001,4.6986093734916405
"CC(C)(C)OC(=O)N1CCc2nc(NC(=O)Cc3ccc(F)cc3)sc2C1
",3.7566,0.839574314847,2.2808558079918684
"CCC[C@H]1C[C@H]1NC(=O)c1ccccc1OCc1noc(C)n1
",2.87542,0.843228474051,3.109576894893366
"O=C(NCCc1cnn(-c2ccccc2)c1)NC[C@@H]1CCC[C@@H]1O
",1.875,0.762144937304,2.9683380577776837
"C#Cc1cc(F)c(NC(=O)NC[C@@]2(C)CCCC[C@H]2O)c(F)c1
",3.0088,0.741360615175,3.6188329388494105
"O=C(Nc1ccccc1F)N1CCC[C@H](C(=O)N2CC[C@H](O)C2)C1
",1.6628,0.8704492834790001,2.8037549937828548
"O=C(COc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
",3.1957,0.8336102337710001,1.932016466429632
"Cc1ccsc1/C=N/NC(=O)C(=O)NC(C)C
",1.03122,0.4862858761860001,2.471374274148248
"Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1
",4.6161400000000015,0.480535006335,2.812134461735868
"O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)[C@]1(O)C(F)(F)F
",0.8812,0.7118409065449999,3.2380262595247613
"CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)NC(=O)NC(C)(C)C
",3.4461,0.688270767105,3.051852358523166
"O=C(NCC[C@@H]1CCCCN1C(=O)c1cc[nH]n1)C1CCCC1
",2.1009,0.87601122238,3.0683539805177618
"C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C
",-0.062,0.426223779311,6.435039838486644
"COc1ccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)cc1
",3.3532,0.678916441054,1.9103766166990488
"Cc1ccccc1N1CCN(C(=O)c2cscn2)[C@@H](C)C1
",2.80242,0.850185996899,2.7352036144284515
"CC1(C)CC(=O)NC(=O)[C@H]1c1ccccc1Br
",2.6054,0.807426789895,3.1185338668067377
"CCc1nc(NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)sc1C
",3.42432,0.8487455680500001,2.5258428438931926
"Cc1ccc(CNc2ncc(-c3ccco3)c(-c3ccco3)n2)o1
",4.51012,0.557057938917,2.579434104098361
"Cc1ccc(OCC(=O)N(Cc2ccc([C@@H]3C[C@H]3C)o2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.3061199999999995,0.67870083373,3.394339439428318
"Cn1c(=O)oc2ccc(NC(=O)N[C@@H]3CCCc4ccccc43)cc21
",3.3306,0.73926538948,2.7040850763267703
"C=CCNC(=O)[C@H](C)NS(C)(=O)=O
",-0.7737,0.606208257742,2.857200163585528
"O=C(NCC(C1CC1)C1CC1)NC[C@@H]1CCC[C@H]1O
",1.8828,0.6915310810940001,3.2847831626864306
"C[C@H]1CCC/C(=N\NC(=O)c2cc(O)cc(O)c2)C1
",2.3937,0.7159116295479999,2.946625163935895
"O=C(NNC(=O)c1ccc2nc3c(nc2c1)[C@H]1CC[C@@H]3C1)c1ccc(Cl)cc1
",3.7227,0.632336744796,3.7709792243991647
"CCN(CCC(=O)[O-])C(=O)N(C)CCc1cccs1
",0.8043,0.755510221141,2.9563918429328013
"Cc1ccc([C@@H](C)[NH2+][C@@H](C)CCN2CCOCC2)cc1
",1.73022,0.8644233883490001,3.6223079780397147
"CC(C)Oc1cccc([C@@H](C)NC(=O)C[C@@H]2CCCO2)c1
",3.2201,0.861640370721,2.7741092951548314
"Cc1cccc([C@H](C)CNC(=O)N2CC[C@H](C)[C@H](O)C2)c1
",2.5108200000000003,0.897274017107,3.1847834492735387
"O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1
",2.7176,0.7964163958849999,2.1872076462770007
"CCOC(=O)C1(O)CCN(c2ncnc3sc4c(c23)CCCC4)CC1
",2.4645,0.846135451726,2.7173050823304887
"Cc1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c(C)c1
",2.73984,0.93449465462,2.5467392193909824
"C[C@H]1CC(C(=O)NCc2cn(C)nc2C(F)(F)F)C[C@@H](C)O1
",2.2587,0.931636159702,3.691364701111524
"CCn1c(N2CCN(C(=O)NCc3ccccc3)CC2)[nH+]c2ccccc21
",2.5071,0.772379338394,2.8879086298029684
"CO[C@H](C)c1noc(CC(=O)C2CC2)n1
",1.2986,0.740725139316,3.2622395668339688
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCSc1cccc(C)c1
",2.20162,0.786202602034,4.193947603905587
"COc1cc(-c2nnc3s/c(=C/c4ccc(Cl)cc4)c(=O)n23)cc(OC)c1OC
",3.0449,0.479626107793,2.4206003811835157
"CCOc1cc2c(cc1NCC(=O)Nc1cc(F)ccc1F)O[C@@H](C)C2
",3.7375,0.798337318524,2.715606111489448
"CC(C)Oc1cccc(/C=C/C(=O)Nc2nc3c(s2)COCC3)c1
",3.6549,0.818807942225,2.586265579909752
"O=C(CN(CCCO)CC(F)(F)F)N1CCC[C@H]2CCCC[C@H]21
",2.4143,0.810142599155,3.240997087201059
"C/C=C(/C)C(=O)Nc1ccccc1OC[C@H]1CCCCO1
",3.5392,0.823557172263,2.6758820759669124
"Cc1cc(C)c(C(=O)COc2ccc3ccc(=O)oc3c2)cc1C
",3.97996,0.519616087587,2.160050025574403
"Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(Br)o1
",1.96632,0.941136612056,2.4452477600925646
"CC(C)CCN(C(=O)c1ccc(Cl)s1)C1CC1
",4.0522,0.7622240099869999,2.311026782509453
"C[C@@H](CC(C)(C)c1ccccc1)Nn1cccc1
",3.788,0.818454848663,3.116457863427112
"O=C(Nc1cccc([C@H]2SCC(=O)N2c2ccccc2F)c1)c1cccc(Cl)c1
",5.51,0.5812594056600001,2.6048462130151897
"CCC1(CC)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O
",3.1119,0.834445265992,2.654764836136975
"C[C@H](c1ccc(-c2ccccc2CO)cc1)[NH+](C)C
",2.0514,0.8635503392489999,3.2178060057356044
"C=C(C)CN(CC)C(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F
",4.1133,0.7080871218100001,3.242644388689893
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)NCCC1CC[NH+](C)CC1
",2.0279,0.8624316549140001,4.1162648478036505
"COc1cc([C@@H](C)[NH2+]C[C@@]2(O)CCOC2)ccc1F
",0.6101,0.8394049489380001,4.131859505211828
"CC(C)(CNC(=O)N1CCCC[C@@H]1c1cc2ccccc2[nH]1)c1ccncc1
",4.7773,0.658101102272,3.0080046326760392
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)c1ccc(C)cc1
",3.92202,0.8248520933399999,2.8638819994036933
"Cc1cc(NC(=O)C[NH+]2CCC[C@H]2c2cnn(C)c2)no1
",0.07502,0.8583199081180001,4.558893819274778
"CC1=C2[C@H](c3ccsc3C)C(C#N)=C(N)O[C@H]2N=N1
",2.9301,0.845030210285,4.378874889827214
"Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
",5.18904,0.595251382384,2.0306810489361684
"CCOCCOc1ccccc1[C@]1(C)Nc2ccccc2C(=O)N1C
",3.4723,0.800438701402,2.8918869181469216
"CC(C)(C)C1CCC(C#N)([C@@H](O)[C@H]2CCCOC2)CC1
",3.5201800000000003,0.821744770748,3.974351099129152
"Cc1cc(C)cc(NC(=O)CCSc2cc(C)ncn2)c1
",3.52276,0.6622370339379999,2.25932210804625
"CCOC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",2.0822,0.927242014797,1.982969511032909
"CSc1ncc(CN2CCC[C@@H]3CN(C(=O)c4cccc(C(F)(F)F)c4)C[C@@H]32)cn1
",3.9539,0.518252055432,3.322221471399806
"C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC(=O)NCc2ccccc2F)C1=O
",2.9279,0.56849225641,2.6983397678226506
"CC[C@H](NC(=O)N1CC=C(c2cccc(C)c2)CC1)c1ccncc1
",4.34002,0.8653798943459999,2.81096584555754
"Cc1nc2c(N3CCC(C(=O)NCc4ccco4)CC3)ncnc2o1
",2.05202,0.7788989742460001,2.5974573478731653
"CC(=O)[C@H](C)NC(=O)Cc1ccc(F)c(F)c1
",1.601,0.87754714581,2.3967081142983755
"Cc1c(-c2nc[nH]n2)sc(C#N)c1-c1ccccc1
",3.3803,0.757889836776,3.1747404120559866
"COc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(C)cc3)n2)cc1
",5.1037,0.6261689300159999,2.2343877746381797
"COc1ccc(C[NH+]2CCCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)cc1
",1.2069,0.7175621891670001,3.6294090784134343
"O=C(CSc1ncc[nH]1)Nc1ccccc1C(=O)NC1CC1
",2.0327,0.715152581583,2.1595914890548884
"CCc1nn(C)c(OC)c1CNc1ccc(C(=O)OC)c(C)n1
",2.09322,0.825202933417,2.629845267479329
"C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC1CC[NH+](C)CC1
",-0.35700000000000004,0.742964735388,3.707771275421793
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cc1cnn(-c2ccccc2)c1
",3.1787,0.768774636452,2.745420748733711
"CCn1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3CC)C2)n1
",1.5583,0.868227651308,3.887727527007215
"CC(C)CC[NH+]1Cc2cccc(NC(=O)C(=O)N3CCC(CO)CC3)c2C1
",0.8006,0.678593080162,3.8813156724334927
"CS[C@H]1CCC[C@H]1[NH+](C)Cc1ccccc1N1CCOCC1
",1.822,0.8976413337610001,4.258136950948552
"Cn1cc(C[C@H]([NH3+])[C@]2(C)CCCO2)cn1
",0.1422,0.791486343461,4.404551559404768
"CC(C)n1cc(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)cn1
",2.1862,0.910222268155,2.388722651385745
"CC[NH2+][C@H]1[C@@H]([S@@](=O)c2ccc(F)cc2)CCCC1(C)C
",2.4639,0.909484867341,4.4628391400273575
"Cc1cnc(C(=O)OCc2ccc(F)cc2Br)cn1
",3.04362,0.804946478398,2.214699451507101
"Cn1cc(-c2cc(C(=O)N3CCC(O)(c4cccnc4F)CC3)no2)cn1
",1.733,0.7099049840739999,2.8609677200797794
"CCC1C[NH+]([C@@H](CC)CC#N)C1
",0.60338,0.664618384447,5.032287901557966
"COc1ccc(C[NH+](C)CC2(CO)COC2)cc1F
",-0.1421,0.779805661165,3.9576141446213913
"Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)o1
",4.30512,0.412339972504,3.0203132494741087
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O
",2.50162,0.6166489974189999,3.298672652180492
"C[C@@H]1c2ccccc2O[C@@H]1C(=O)OC[C@@H]1CCCO1
",2.2733,0.78542239089,3.3566008196289703
"O=C(Nc1cccc2c1CCCC2)C(=O)N1CCC[C@@H](O)C1
",1.4872,0.7797630218330001,2.7293539006335887
"CC[C@@H](NC(=O)N(Cc1ccccc1)[C@H](C)C1CC1)c1c(C)nn(C)c1C
",4.49834,0.748115857096,3.2411050795995493
"CC(C)[C@H]([NH3+])CNC(=O)N1CCCCCC1
",0.8385,0.750264216335,3.2607235742397176
"CCC(=O)Nc1cccc(C(=O)NCC#N)c1
",1.2884799999999998,0.774586216681,1.881145141578692
"FC(F)(F)c1ccc2nc([C@H]3CCN(Cc4ccc(Cl)cc4)C3)[nH]c2c1
",5.2246,0.650832746662,2.639581832732292
"O=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc2c3c(ccc2s1)CCCC3
",2.3135,0.565843580959,2.7317762361766427
"CC(C)C(=O)Nc1nc(CC(=O)N2CCC[C@H]2Cn2cnc3ccccc32)cs1
",3.321,0.6626819512359999,2.9260235994841453
"C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C[C@H](C)O1
",2.5684,0.710383342274,3.023414395605494
"CC(C)CN(C(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1)C1CC1
",2.2979,0.788860249563,4.235777991822186
"Cc1nc(NC(=O)CN2CC[NH+](C)CC2)sc1C
",-0.47126,0.810090445138,3.53006127214576
"N#CCCNC(=O)COc1cc(Cl)ccc1Cl
",2.40208,0.837968100624,2.011782130122061
"O=[N+]([O-])c1ccc2nc(NCCO)sc2c1
",1.6087,0.630140029797,2.205846936886793
"CCC[NH+](Cc1nc(Cl)ccc1Cl)C1CCC([NH3+])CC1
",1.7364,0.8043237143790001,4.9817383718053
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1
",4.2236,0.713329446523,2.5260917395567226
"Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)cc1
",4.0342400000000005,0.638752566412,1.7620408455390013
"O=C([C@@H]1CCCO1)N1c2ccccc2Sc2ccccc21
",3.9949,0.768664781824,2.7670975598378806
"N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2O)cc1C(F)(F)F
",3.67678,0.896540948801,3.2637951079614265
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2c[nH]c3cccc(Br)c23)C1
",1.7258,0.78110251625,4.127591954867998
"Cc1cnn(-c2ccccc2)c1NC(=O)c1ncoc1-c1cccs1
",4.14952,0.576849492192,2.5722687282735865
"Cc1ccc(-c2noc(-c3ccc(F)cc3Cl)n2)cc1
",4.5045199999999985,0.666091812452,1.8668097225169442
"O=C(c1cc(C2CC2)on1)N1[C@H]2CC[C@@H]1Cc1ncccc12
",2.849,0.8483103764569999,4.246189908718131
"C[C@@H]1C[C@@H](Nc2ccc(OCC(F)(F)F)cc2)C(=O)O1
",2.7436,0.8612967365530001,3.1331192110172634
"CCc1nn(C)cc1C[NH2+][C@H]1COc2ccc(C)cc21
",1.48802,0.925069641924,3.9857136031529015
"C[C@H]1C[C@@H](S[C@@H](C)c2cccs2)C(=O)O1
",3.2463,0.7488909108089999,3.996496403499776
"COc1cc(NC(=O)[C@@H](C)Sc2nc(N)cc(N)n2)cc(OC)c1
",1.7775,0.535956921578,2.7516659448394467
"Cc1cc([C@@H]([NH3+])c2ccc(Cl)c(Cl)c2)c(F)cc1F
",3.91132,0.842038240839,3.221723960145232
"CCc1cccc(OC(=O)c2cccc(OCC(N)=O)c2)c1
",2.3323,0.656439996353,1.8210062355986685
"CCn1cc(C(=O)C(=O)NC[C@](C)(O)c2ccc(F)cc2)cn1
",1.2487,0.627119558168,2.982702184552533
"Cc1cnc([C@H](C)NC(=O)Nc2ccc(-c3csnn3)cc2)s1
",3.85272,0.728601321176,2.997957529207879
"O=c1c(C(F)(F)F)cccn1Cc1nc(-c2ccc(F)cc2)no1
",3.1045,0.679417914334,2.264855077239158
"COc1ccc(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCc2ccoc2)c(F)c1
",0.0171,0.6540986401259999,4.220453892948364
"CC1CC(NC(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2Cl)C1
",4.0116,0.8652668327240001,3.044488136449968
"O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCCC2)Nc1ccc(F)c(F)c1
",4.2853,0.7826807450229999,2.8561322020475317
"CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc2ccccc2c1=O
",1.79604,0.556824119729,2.364187181771353
"O=C(CCn1c(=O)oc2ccccc21)NCCc1ccccc1F
",2.4826,0.7552770340639999,2.0254923357625927
"O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)[O-]
",0.1167,0.7459917252889999,3.1398449208689767
"Cc1nc2ccccc2n1CCNC(=O)[C@H]1SCCc2sccc21
",3.55302,0.758083418228,3.1845578529313547
"Cn1cc(N2CCC[C@H](NC(=O)NCC(C)(C)CCO)C2)cn1
",1.0967,0.7415962242949999,3.174409190047037
"CCN(Cc1ccccn1)C(=O)/C=C/c1ccccc1OC(F)F
",3.7449,0.704437677196,2.3108187768406983
"C[C@H](CCCO)[NH2+]Cc1nnc(-c2ccccc2)o1
",0.961,0.790346541151,3.55040795849982
"CC/[NH+]=C(/NCCC1CC[NH+](C)CC1)NC1CCC(C)CC1
",-0.4844,0.425172479943,4.3871211593845585
"CC1(C)CCC[C@H]1[NH2+]Cc1cc2ccccc2[nH]c1=O
",2.1702,0.8857608740430001,3.718103886553712
"Cc1cc(C)c(C(=O)NCCc2ccccn2)c(C)c1
",2.97936,0.916735407222,1.9067800811057225
"Cc1ccc(OCC(=O)NC(=S)NNC(=O)C2CC2)c(Br)c1
",1.5682200000000002,0.545867454702,2.176945664879064
"CCCCNC(=O)C1CCN(C(=O)c2cccnc2OC)CC1
",1.8587,0.817782514539,1.9903035599560823
"CC(=O)c1cccc(NC(=O)COC(=O)c2cccc3cccnc23)c1
",3.2329,0.556177996873,1.9121082836424552
"Cc1ccc(-c2nnc3ccc(Cl)nn23)cc1F
",2.89222,0.6717290067749999,2.280871534589199
"Cc1cccc(C(C)C)c1NC(=O)CCOc1cccc(C(N)=O)c1
",3.62492,0.786591489826,1.9698097646047368
"COc1cccc(-n2c(C)cc(C(=O)N3CCNC(=O)CC3)c2C)c1
",2.06484,0.933569873056,2.2157455218909288
"CC[C@@H](C)CN(CC)C(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl
",3.9051,0.74188368982,2.8116588167700822
"COc1ccccc1-c1c(C)nn2c(NCCc3ccccc3)cc(C)nc12
",4.67634,0.510364028208,2.2216246386797565
"CCc1ccccc1-c1[nH+]ccn1CC1(N2CC[NH+](C)CC2)CCCC1
",1.6747,0.875931779406,4.377375845738964
"CC(C)CCNC(=O)N1CCC(C(N)=O)CC1
",0.9394,0.779575550131,2.015546849399083
"O=C1C[C@H](c2ccc(F)c(F)c2)c2cnn(C3CCCC3)c2N1
",3.7505,0.890066629369,3.1625820047323527
"CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2cccnc2Br)cc1
",3.0938,0.5308107805860001,2.1641635732207867
"CC[C@H]1CCCCN1C(=O)[C@H](C)Nc1ccn(C)n1
",2.0116,0.909293304544,3.145812190262628
"CC[C@@H]([NH2+]C1CCN(C(C)=O)CC1)c1ccccc1OC
",1.7206,0.904646954551,3.578531306736144
"CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)C[NH+](C)CCN2C
",-1.3256,0.618249752054,4.661383751641734
"COC(=O)[C@@H]1CN(CC(C)(C)CCC#N)CCO1
",1.19018,0.6980797651199999,3.3465966758751664
"CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)cc1
",3.3188,0.818857124034,2.665899801601496
"C[C@H]1C[C@@H](C)C[NH+](CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C1
",2.249,0.868206228868,4.2623009119676585
"Cc1ccccc1N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N=C1[O-]
",3.67112,0.353409577134,2.6337348105803056
"Cc1ccn(-c2ccccc2CNC(=O)C[C@@H](O)c2ccccc2)n1
",2.92062,0.721405214073,2.61568507632677
"CN(C)C(=O)c1ccc(N(C)CCC(F)(F)F)nc1
",2.172,0.8474120101520001,2.4202846358322088
"CCn1c(CN2CCO[C@H](Cn3cncn3)C2)nc2c(F)cccc21
",1.6878,0.710505651895,3.0872544124700783
"O=C(CCNC(=O)OCC(F)(F)F)Nc1cc(Br)ccc1Br
",3.8287,0.6979426066150001,2.2591715970824553
"CCc1ccc(C(=O)N2C[C@@H](C[NH+](C)CCO)[C@@H](CO)C2)s1
",-0.502,0.657473657438,4.520863925254981
"COC(=O)c1sc2ncn([C@H](C)C(=O)OC)c(=O)c2c1C
",1.28702,0.802904974926,2.8516428451976825
"Cc1cccc(C)c1OCCN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O
",3.80284,0.787187351428,2.600474868075328
"N#C[C@H](C(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)NC1CCCCC1
",4.16378,0.7076993375759999,2.969293368421715
"C[NH2+][C@H](COC)[C@@H]1COc2ccccc2O1
",0.0346,0.8068103335250001,4.00422639994345
"C[C@H](NC(=O)Nc1ccc(F)cc1OCC1CC1)C(=O)N1CCCC[C@H]1C
",3.5255,0.778312729307,2.9977707760652472
"O=C(NCc1ccc[nH+]c1N1CCOCC1)C1CC1
",0.3635,0.871323348112,3.233694817650392
"O[C@]1(C(F)(F)F)CC[NH+](CCc2nc(-c3ccc(Cl)cc3)no2)C1
",1.5145,0.873517144297,4.252981406965806
"N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
",3.5134800000000004,0.769251068758,2.2998960062011253
"C[C@H]1C[NH+](C[C@H]2CC=CCC2)C[C@H](C)S1
",1.7514,0.708282403144,5.405984341143529
"O=C(COC(=O)c1ccco1)Nc1ccc(Cl)cc1Cl
",3.3819,0.861398616871,1.8660600261606677
"COC(=O)c1ccccc1-c1ccsc1
",3.2017,0.712593378998,1.8286540490364749
"COc1ccccc1NC(=O)c1ccc(C(C)C)cc1
",4.0709,0.8746726911480001,1.448642993193635
"Cl[C@@H](CC[C@@H]1CSc2ccccc21)c1ccccc1
",5.6362,0.641133314292,3.1152552962132813
"CCc1nnc(CS(=O)(=O)CC(=O)N2[C@@H](C)CCC[C@H]2C)n1C
",1.0818,0.809893306326,3.5080327261588757
"COc1ccc(Cl)cc1C[S@](=O)[C@@H](C)c1ccccc1
",4.3585,0.785628228179,2.9558856096186616
"CN(C)c1nc(Cl)nc(OCC(C)(C)[NH+](C)C)n1
",-0.1071,0.8373692293449999,3.7411168989870043
"CNc1cc[nH+]c(NCc2nc(-c3cccc(F)c3)c(-c3ccccn3)[nH]2)n1
",3.1407,0.474241472657,3.379616550291181
"C[C@@H]1CN(c2ccc(CNC(=O)CCCc3ccc(Cl)cc3)c[nH+]2)C[C@@H](C)O1
",3.4068,0.756184088002,3.714036589659118
"Cc1csc(N2CCCN(C(=O)C3[C@H]4CCCC[C@@H]34)CC2)n1
",2.92642,0.833392084419,3.3659124317177813
"COCc1nc(C)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)s1
",2.09362,0.908416324035,2.4724878733157887
"Cn1cc[nH+]c1CN1CCC[C@H](C[NH+]2CCCCC2)C1
",0.12,0.854027362925,5.20056019616738
"CC(C)[C@H](NC(=O)Nc1cccc2c1OCCO2)c1nc(C2CC2)no1
",3.237,0.8378275945579999,3.0841631217135808
"COc1ncnc(OC[C@H]2CCCC[C@H]2C[NH3+])c1[N+](=O)[O-]
",0.8205,0.623523272611,3.975535370774127
"Cc1cc(C)nc(N[C@H](C)C[C@H](O)c2ccccc2)n1
",3.0175400000000003,0.8679148148010001,2.886595499728552
"COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C)C(=O)N23)c1OC
",2.7318,0.744975982807,3.105290515780497
"NC(=O)c1cc(Cl)nnc1NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",-0.1409,0.590211913168,4.52031024908795
"CC(C)N1CCO[C@@H](COc2ccc(C=O)nc2)C1
",1.3821,0.760065779029,3.0427340657259268
"C[C@@H](Cc1ccsc1)NC(=O)NCc1cccs1
",3.24,0.853310751179,2.6983897986864207
"Cc1cc(CNC(=O)[C@H]2CCCC[C@@H]2[NH3+])cc(C)c1F
",1.85944,0.8772017255269999,3.5878948753529283
"CCCCOCCNC(=O)[C@@H]1CCO[C@H]1C
",1.3443,0.6775739969969999,3.1867809818832487
"COc1ccc(OC)c2sc(N(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCCO4)nc12
",3.9105,0.5379546114670001,2.971749180560952
"CN(CC(C)(C)C[NH3+])S(=O)(=O)c1c[nH]c2ncccc12
",0.4515,0.856329646355,3.288805538981181
"Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)c2)no1
",3.67104,0.586206844709,2.3695412126221993
"CC[C@H](CCO)NC(=O)N[C@H](c1ccccc1C)C(C)(C)C
",3.54242,0.734754844006,3.15907195237878
"C[NH2+][C@H]1CCN([C@@H](C)CCc2ccco2)[C@@H](C)[C@H]1C
",1.8928,0.8872192087630001,4.671255596843185
"NC(=O)C1CCC(C[NH2+][C@@H](C[C@H]2CCOC2)c2ccccc2)CC1
",2.0094,0.8063450334960001,3.889101354480978
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccon1
",2.89032,0.7838192389219999,2.220815795391438
"CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccs1
",3.2413,0.64816796659,2.8343736131239616
"O=C1c2ccccc2[C@H]2c3[nH]c4ccccc4c3[C@@H](c3ccccc3)CN12
",4.8586,0.5001197440999999,3.079547314526785
"O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CC[C@H](Nc2ccccc2)C1
",1.3171,0.87815067686,3.009125146641618
"CCOc1ccc(/N=C2\S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC)cc1
",4.4234,0.698111316756,2.349510368421184
"N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccccc1F
",3.61878,0.708541837944,3.012566874809977
"CC(=O)Nc1cc(N[C@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)ccc1C
",3.85062,0.645644432296,2.6048447279002467
"C[C@H](CNC(=O)[C@]1(C)CCCN1C(=O)c1ccccc1)C[C@@H](C)O
",2.2045,0.8413456808759999,3.3672172675070584
"C[C@H]1CCCC[C@@H]1OCCN(C)Cc1nc(=O)c2ccccc2[nH]1
",2.9502,0.876849246258,3.0757846416286134
"CC(C)[C@@H](Sc1nnc(Cc2ccccc2F)o1)C(=O)N(C)C
",3.0044,0.7505766578120001,2.9865329537833016
"O=C(C[NH+]1CCC[C@@H](c2nncn2C2CC2)C1)NCCC1CCCCC1
",1.4619,0.7814914259819999,4.339998797618011
"C[C@H]1CCCCN1Cc1cc[n+](Cc2ccc(Cl)cc2Cl)cc1
",4.7036,0.692904083392,2.8888120746624235
"C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nccn2C)C1
",1.0868,0.8482161778849999,3.6922868501829735
"[O-]C1=c2ccccc2=[NH+]C2=[NH+]C[C@@H](CSc3ccc(Cl)cc3)N21
",-2.6071,0.6327102153190001,4.634723900150369
"COc1ccccc1[C@@H]1CCCN1C(=O)C[NH+](C)[C@@H]1CCS(=O)(=O)C1
",0.0605,0.821272163881,4.149473641751623
"C[C@@H]1CN(C(=O)c2cc(Br)ccc2O)C[C@@H](C)O1
",2.4041,0.866075441954,2.8498269592144307
"O=C(COc1ccccc1C[NH+]1CCS[C@H]2CCCC[C@@H]21)NCC1CC1
",2.0345,0.770063188925,4.300836845877277
"C[C@H](C(=O)Nc1nccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2
",2.0013,0.824997530619,3.991442545193863
"CC(C)[C@H]1C(=O)NCC(=O)N1C[C@H]1CN(C)CCO1
",-0.7,0.768199249945,3.586748787337541
"O=C(C[NH2+]C1CCCCCC1)Nc1ccc(F)c(F)c1F
",2.3286,0.651365716973,3.1748063322965763
"CC(=O)Nc1cccc([C@H](C)N[C@@H](c2cccc(C)c2)c2ccccn2)c1
",4.78862,0.636021086796,2.8715651816596512
"CCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1
",4.6164,0.492288322315,2.546694423783668
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccc(NC(=O)c3ccco3)cc1)C2
",1.8599,0.776081474418,4.798224509879615
"COc1ccc(NC(=O)Nc2ccc(N3CCC([NH+](C)C)CC3)cc2)cc1
",2.4525,0.758485449611,2.6711549328669943
"O=C(NCc1ccc(-n2ccnc2)nc1)c1c[nH]c2nccc(Cl)c12
",2.727,0.58782933725,2.630377052825746
"CC(C)(C)OC(=O)N1CCC([S@@](=O)c2nc3ccccc3nc2Cl)CC1
",3.7903,0.749710658359,3.2553171757676345
"Cc1cc(S(=O)(=O)N(C)C)cc(NCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1C
",2.7551400000000004,0.846765975399,3.1762254742594465
"CC[NH2+][C@H](C)c1ccccc1Oc1ccc(Br)cc1
",3.8857,0.85937121828,3.1735007323925943
"O=C(C[C@H](O)c1ccccc1)N[C@@H](CN1CCOCC1)c1ccccc1
",2.2998,0.802266924955,2.764920457537041
"Cc1cc(C)c2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccco3)sc2c1
",2.0680400000000003,0.7325413105509999,3.5797573227847668
"CCOC(=O)[C@H](F)OCc1ccc2c(c1)OCO2
",1.7906,0.757015599994,2.899355600983672
"CN[C@H]1c2cc(OC)ccc2C[C@H]1[NH+]1CCCC1(C)C
",1.3377,0.8799433752019999,4.655161497669715
"Nc1ncc(C[NH+](CCO)C2CC2)s1
",-0.7351,0.632162609496,4.9333943074990705
"C/C=C/CS(=O)(=O)[C@@H](C)C(=O)NCCc1ccccc1C
",2.0331200000000003,0.787705740229,2.9234989180721747
"Cc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C#N)o1
",3.78994,0.8465845366240001,2.5068509002865422
"CC[C@@H](O)c1cnn([C@H]2CCO[C@]3(CCSC3)C2)c1
",2.5537,0.923470315631,4.775601233205671
"CN(C)c1ncc(CNCC2(c3ccccc3)CC2)s1
",3.0305,0.875179762112,2.495908507942044
"Cc1ccc(SCC(=O)N[C@@H](C(N)=O)c2ccccc2)c(C)c1
",2.73834,0.796860453876,2.4316214496624227
"C[NH+](C)CCN1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C1=O
",0.4115,0.474089631846,4.78373916536029
"CC(C)n1nccc1NC(=O)[C@H](C)[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1
",1.7991,0.581650547044,3.77317600475645
"Cc1nn(C)cc1C[NH+](C)[C@@H](CO)c1cccc(Br)c1
",1.23932,0.87106031221,4.225751938289991
"CC[C@](C)([NH3+])C(=O)Nc1cc(C(F)(F)F)ccc1C
",2.36292,0.874548312149,3.208509942230375
"Cc1ccc2[nH]c3nc(N/N=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)nnc3c2c1
",4.428719999999998,0.236484491516,2.7220313959100895
"COc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1
",3.0029,0.871086554909,2.222559502287849
"CNC(=O)CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
",2.43262,0.893705852621,2.2602833571867578
"CC(C)c1ccc([C@@H](C)[NH2+]C[C@]2(O)CCOC2)cc1
",1.5858,0.85564409163,4.037972132207475
"Cc1ccc(NC(=O)C[NH+](Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1Cl
",1.45212,0.7804859779860001,4.093671353216703
"Cc1c(C(=O)N(C)Cc2ccccc2O)nnn1-c1ccc(OC(C)C)cc1
",3.34072,0.6963132417669999,2.293540089041361
"CC[C@@](C)(NC(=O)c1cccc(Br)c1C)C(=O)[O-]
",1.40592,0.923034467283,3.1379315902009632
"COC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1
",4.45182,0.418668030992,2.8843535877596924
"CC1CCN(c2ccc(C(=O)NC[C@@](C)(O)C(C)C)cc2[N+](=O)[O-])CC1
",2.9679,0.592504875152,2.922889483459942
"Cc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1Cl
",2.29652,0.919016591904,2.860203758798692
"C[C@@](O)(c1ccc(Br)cc1)[C@@H]1CCc2cccnc21
",3.7816,0.8866255194239999,3.259075809033794
"Cn1c(-c2ccccc2)cnc1SCCCN1C(=O)NC(C)(C)C1=O
",2.8997,0.485726005799,2.4821494779348843
"CCOC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1
",2.0868,0.7308035529620001,2.858320062058372
"C[C@H]1CCCCC[C@H]1NC(=O)C[C@@H]1C[NH2+]CCO1
",0.4237,0.733683371092,4.270869792682704
"O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccncc1)C2
",4.3702,0.379003358233,3.2451113742399773
"COC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
",2.5452,0.627803393239,2.174848635959957
"Cc1[nH+]cn(C[C@H](C)NCc2cc[nH+]c(N3CCCC3)c2)c1C
",1.51164,0.886711483081,4.714343543193894
"CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCC4)C3)c2)no1
",2.82,0.738478136355,3.0445983909577308
"Cc1ccc(CN(CC[NH+](C)C)C(=O)N[C@H](C)c2ccccc2C)o1
",2.31374,0.810978273686,3.5184633371963354
"CC(C)(C)c1csc(C[C@H]([NH3+])[C@@H]2CCCO2)n1
",1.7726,0.901220496211,4.09700697708251
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1cscn1
",3.54292,0.7841799106499999,2.539160543509091
"CC(=O)N1CCCc2cc(NC(=O)NC[C@@]3(O)CCCc4ccccc43)ccc21
",3.3313,0.7345479497759999,2.9602052491597703
"CC(=O)n1c([O-])c2cc(Cl)cc(Cl)c2nc1=S
",2.80629,0.694870362859,3.2808450433790184
"O=C(Cn1cc([N+](=O)[O-])cn1)N1CCCC1
",0.4137,0.561614191386,2.1876130907329467
"COc1cc(NC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)cc(OC)c1
",3.4904,0.6060203066350001,2.3935144945296334
"COc1ccc([C@@H]2NO[C@@H](c3ccc4c(=O)n(Cc5cccc(OC)c5)c(=O)[nH]c4c3)N2)cc1
",2.5771,0.405107306955,3.51503673867536
"Cc1ccc(CNC(=O)C2CC[NH+](Cc3ccon3)CC2)cc1F
",1.2334200000000002,0.876215533406,3.495349860846206
"COc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1OC
",4.2814,0.7273893232549999,2.099620477076781
"COCc1cc(NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)ncn1
",1.3811,0.8600963902700001,3.048134430431654
"CCOC[C@H]1CCCN(C(=O)N[C@@H](c2ccccn2)C(C)C)C1
",3.2368,0.8617199291009999,3.1437239954850824
"CCc1nn(C)cc1C/[NH+]=C(/N)NC1CCCCCC1
",0.1902,0.428789993746,3.3873919087517614
"NS(=O)(=O)c1ccc(NC(=O)[C@@H](SC2=NCCS2)c2ccccc2)cc1
",2.8498,0.787749783206,2.8179202942707526
"c1ccc(-n2cc(C[NH2+]Cc3cccc4cn[nH]c34)cn2)cc1
",2.0122,0.595237441372,3.1505029836761755
"Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc(Cl)cc2Cl)cc1
",4.0712199999999985,0.5640054581530001,1.9664958169298783
"Cc1cccc(NNC(=O)c2ccc(C)s2)c1
",3.12184,0.806234063858,2.0174569664559403
"COc1ccc(C(C)(C)CNC(=O)[C@@H]2C[C@@H]2c2cccc(Br)c2)cc1OC
",4.6638,0.661663410971,2.977446468372939
"CC[C@](C)([NH3+])C(=O)NC[C@](C)(O)C(=O)[O-]
",-2.9859,0.474933817964,4.789791654444862
"C[NH+](C)Cc1ccc(CNC(=O)N2CCC[C@H](CC(N)=O)C2)cc1
",0.1281,0.7098483364470001,3.4008288714650603
"O=C1[C@H]2CCCN2[C@H](c2ccc(C(F)(F)F)cc2)N1c1ccc(Cl)cc1
",4.8686,0.709623678034,3.052838898000685
"O=C([O-])c1ccccc1C(=O)NCCC1=c2cc(Cl)ccc2=[NH+][C@H]1C(=O)[O-]
",-3.4934,0.542646509599,4.2068161096804575
"Cc1c(/C=N/NC(=O)CC2(C)OCCO2)c2ccccc2n1C
",2.08992,0.69677083956,2.724239181257857
"Cc1ccc(OC2CCN(C(=O)c3scnc3C)CC2)cc1C
",3.75196,0.8354800386750001,2.2782332640980947
"CC[C@H](CSC)N(C)C(=O)c1ccc(Br)cc1OC
",3.6713,0.765894334505,2.9393791637651443
"O=C(OCc1ncc(-c2ccccc2)o1)C1CCN(CC(F)(F)F)CC1
",3.6591,0.734079415203,2.323672109006281
"C[C@@H]1C[C@H](NS(=O)(=O)CCCF)CC[NH+]1Cc1ccccc1
",0.9014,0.792748874436,4.4957441392239845
"NC(=[NH2+])N1CCC[C@H]1C(=O)[O-]
",-3.7255,0.302627351152,4.452188818357171
"Cc1ccc(C(=O)Nc2ccnn2C(C)C)cc1NC(=O)c1ccco1
",3.87002,0.705875148782,2.1949510911496475
"Cc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])cc1[N+](=O)[O-]
",2.97472,0.418528544679,2.9239856291976882
"Cc1ccc(C(=O)N2CCN(C(=O)C[NH+]3CCSCC3)CC2)cc1
",-0.08888,0.855908489059,3.214563907668948
"CC[NH2+][C@@H]1[C@H](C[NH+](CC)C2CCCCC2)CCC1(C)C
",1.612,0.745015485623,5.545348036131254
"CCC[NH2+][C@H]1c2ccc(F)cc2O[C@H]1CC
",2.0112,0.8356316631119999,4.3303348280370955
"O=C(c1n[nH]c([O-])n1)N(Cc1cccc(F)c1)C[C@H]1CCCO1
",0.8388,0.894993872746,3.3609659208162697
"N#Cc1cccc(COc2cccc(NCc3nnc(C4CC4)o3)c2)c1
",4.00978,0.670990189519,2.329992444929248
"CC[C@H](C)[C@H]1CNc2c(C)[nH+]n(C)c2N1
",1.39972,0.781052340712,5.114467989316319
"COC(=O)CNC(=O)c1cc(C)cc(C)c1
",1.20624,0.789828390263,1.7449706578170243
"COCC[C@@H](C)C(=O)Nc1cc(-c2ccccc2)nn1C(C)C
",3.7421,0.822057432336,2.731851497739345
"Clc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
",5.275,0.427498673997,1.9690087102428817
"O=C(N[C@@H](c1ccccc1)c1ccccn1)C1CCN(CC(F)(F)F)CC1
",3.5615,0.845775509707,2.6471976641260118
"COC[C@H](O)C[NH+]1CCC(NC(=O)N2CC[C@H]([N+]3=CCCC3)C2)CC1
",-1.298,0.5488409572990001,5.165019127326944
"Cc1ccc(O[C@H](C)C(=O)N(C)C2CCOCC2)c(Br)c1
",3.16222,0.820320603451,2.7328153916167803
"CCCOc1ccc(CNC(=O)Cc2ccc(C)c(O)c2)cc1
",3.34832,0.8086195355339999,1.8276474652815258
"CCn1c(CC2CCN(C(=O)C/C=C/c3ccccc3)CC2)nn(C)c1=O
",2.4863,0.786268359665,2.6196256621377216
"COc1cccc([C@H](O)CN[C@@H](C)c2nc3ccccc3n2C(F)F)c1
",3.8242,0.6507793184790001,3.0487172963146985
"CCOC(=O)CN(C(=O)c1ccc2c(c1)[nH]c(=O)n2C)C1CCCC1
",1.8145,0.843642835344,2.419831895517301
"O=C(Nc1cccnc1Cl)c1cc2ccccc2s1
",4.202,0.689678405869,1.964730062405636
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)C1
",2.6506,0.560495805279,3.714792529830058
"Cc1ccccc1[C@@H](C)NC(=O)Nc1ccc([S@@](C)=O)cc1
",3.61512,0.881841498656,2.78178103396127
"CN1CCC[NH+](CCCn2cc(N)ccc2=O)CC1
",-0.959,0.773871938505,4.274339193931054
"CN(c1cc2c(cc1Cl)C(=O)C(=O)N2)C1CCOCC1
",2.09,0.852217426796,2.7773446415452843
"COc1ccc2cc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(=O)oc2c1
",2.6516,0.629890905303,2.1799237202328925
"CCN(Cc1ccccn1)C(=O)c1ccc(C#N)cc1
",2.61558,0.850888529465,1.9541425160392103
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(NC(=O)C(C)C)cc1
",2.3026,0.6142552944080001,2.6428523778326287
"CCCCCCNC(=O)C(=O)Nc1ccc(C)c(Cl)c1
",3.28342,0.614411615603,1.8002413897970315
"Cc1c(NC(=O)CCNC(=O)c2ccc3ccccc3c2)cccc1C(=O)N1CCCC1
",4.14282,0.594362086847,1.9778975283491145
"C=CCN(CC1CCCCC1)C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",2.3625,0.74486154514,5.3580929419467145
"NC(=O)N1CCC[C@@H](C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
",2.314,0.875871707524,2.651769258341938
"Cc1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccc(Br)cc2F)cc1
",4.68272,0.524881654587,2.142341144024256
"Cc1ccc(S(=O)(=O)/N=C(\[O-])Nc2nnc(C3CC3)s2)cc1
",1.24102,0.672086080545,2.8533906964049147
"COC(=O)C[C@@H](NC(=O)Cc1c(C)nc2ccccc2c1C)C1CC1
",2.85204,0.8152105102770001,2.775667350574261
"CC(C)COc1cccc(N2C[C@@H](C(=O)[O-])CC2=O)c1
",0.8242,0.810991367843,2.9153690761010065
"Cc1nn([C@@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1[N+](=O)[O-]
",2.76914,0.659461958251,2.8364479449984046
"O=C(Nc1ccc(C2(C(=O)NC3CCCCC3)CC2)cc1)c1ccc(F)cc1
",4.5585,0.7637958296100001,2.0290375446626623
"COC(=O)c1cc(-c2csc(NC(=O)c3sc(C)nc3C)n2)c[nH]1
",3.25044,0.683303575814,2.5383703470439802
"O=C(Nc1cccc(NC(=O)c2ccccc2)c1)OCC(F)(F)F
",4.0497,0.851480409692,1.8286289004308909
"O=C(CSCC(F)(F)F)Nc1ccccc1N1CCCCCC1
",4.301,0.8270315524230001,2.1710555126188047
"CCN(CC)C(=O)c1ccccc1NCC(=O)N1C[C@@H](C)C[C@H](C)C1
",3.085,0.851351561471,2.90440441160788
"Cn1cc(-c2nnc3sc(-c4cccc(C(F)(F)F)c4)nn23)cn1
",3.2721,0.547372085397,2.5739323515013304
"COCCc1noc(COc2cccc3ccc(C)nc23)n1
",2.6941200000000003,0.693666935073,2.309582011032912
"C[C@@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)[C@H](C)CO1
",2.254,0.631377008863,3.1168177232957337
"CCn1c(N2CCN(C(=O)C3CCCCC3)CC2)[nH+]c2ccccc21
",2.7042,0.8574602526080001,3.0380514469247992
"CCOc1ccccc1-c1cccc(C(=O)N2C[C@H]3OCCN(C)[C@@H]3C2)c1
",2.9073,0.827434348723,3.048192077840393
"NS(=O)(=O)c1cccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1
",1.8313,0.8123143715360001,2.072628044443002
"NC(=O)[C@@H]1CCN(C(=O)c2ccnc3ccccc23)c2ccccc21
",2.8542,0.778523086681,2.6841446917113867
"CCc1ccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@H]3c2ccccc2Cl)cc1
",3.1667,0.673739994745,3.2261412665534763
"Cn1c(=O)c2c(ncn2CC[NH+]2CCSC(C)(C)C2)n(C)c1=O
",-1.156,0.8081837701090001,4.396609876860226
"C[C@H](CCCO)N1CC[NH2+]CC1
",-0.9736,0.602564291461,4.552076306535342
"O=[N+]([O-])c1ccc(N2CCN(c3ncnc4sccc34)CC2)nc1
",2.3211,0.533643771752,2.4107596171768333
"CC(C)Cc1n[nH]c(=S)n1-c1ccccc1
",3.12839,0.8153565193600001,2.1910500138098707
"COc1ccc(NC(=O)c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1
",3.0597,0.674232311458,1.916303578192736
"COC(=O)Nc1cccc(/C([O-])=C(\C#N)C(=O)NC2CCCC2)c1
",1.51868,0.498588618209,2.7456968682839342
"O=C(Nc1cc(Cl)ccc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",4.0072,0.7591559526970001,2.1320938145793864
"COc1ccc(F)c(CN2CCC[C@@](O)(C[NH+]3CCN(C)C(=O)C3)C2=O)c1
",-0.9553,0.7248075063889999,4.2304089299114
"CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nn(CC(N)=O)c(=O)n3c2c1
",0.338,0.587991830169,2.62075950282366
"Cc1cc(C(=O)NC(C)(C)CCC(=O)OC(C)(C)C)c2cnn(C)c2n1
",2.90702,0.821739577667,2.5938268138783758
"CC(C)(C(=O)N1CCN(S(N)(=O)=O)CC1)c1cccc(Cl)c1
",0.9653,0.898187017525,2.338388024722612
"CC(=O)N1CCc2cc(NC(=O)c3ccccc3Cc3ccccc3)ccc21
",4.4387,0.706345507977,1.964469083124202
"C[C@H](/N=C1\SCCN1C(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
",3.8343,0.730696005248,3.0442313996212853
"Cc1ccc(NC(=O)CCNC(=O)[C@@H](C)NC(=O)c2cccs2)c(Cl)c1
",2.97322,0.668750336762,2.483384483459941
"CC(C)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
",2.4453,0.8700904814589999,2.462057678787607
"O=C(NCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)C1
",3.7658,0.519668436511,3.1500734432405557
"COC(CNC(=O)c1cc2c(s1)CSC2)OC
",1.8436,0.8372540641060001,2.928179081840556
"Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)cnc21
",3.23022,0.360240581508,2.5713664927369884
"CC[C@H](c1cccc(Cl)c1)[NH+](CC)C1CCC([NH3+])CC1
",2.249,0.8372733205640001,4.943923796431847
"COc1cccc(C(=O)NCC(=O)N[C@@H](C)c2cc(C)c(F)c(C)c2)c1
",3.0583400000000003,0.8242529353579999,2.5047282266885453
"Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)n1
",6.01392,0.373458917767,3.1123244205234872
"COc1c(C(=O)NCCc2csc(-c3ccccc3)n2)c(C)nn1C
",2.83312,0.732207734447,2.354431301182061
"COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2C)cc1
",4.38366,0.527905158002,2.1409949105130317
"O=C(Nc1nc2c(s1)CN(C(=O)Cn1cnc3ccccc31)CC2)c1cccs1
",3.3915,0.5349031249449999,2.5024893559103667
"O=C(Nc1ccc(NC(=O)/C(Cl)=C/Cl)c2c1C(=O)c1ccccc1C2=O)/C(Cl)=C/Cl
",4.977,0.4901990329300001,3.1149138075974774
"CSC[C@@H](C)NC(=O)c1c[nH]c2nccc(Cl)c12
",2.6976,0.90296874292,3.187778804603581
"COc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1C(N)=O
",3.3532,0.879437721537,1.863085664879064
"CC(=O)Oc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)c1
",3.2137,0.559208842463,3.100475850347256
"C=CCN(CC=C)C(=O)c1ccc(Br)cc1N
",2.8455,0.665617180369,2.4696194246499203
"CCc1c(C)sc(NC(=O)c2cc(NC(C)=O)ccc2F)c1C#N
",3.8404,0.8553493538529999,2.2949000229249297
"CCC1(C)CC[NH+]([C@@H](C[NH3+])CC(=O)NC2CC2)CC1
",-0.6394,0.615290385261,4.908240475982337
"CCC(CC)(C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)[NH+]1CCCC1
",2.6193,0.789838023127,5.722595091538353
"C[C@H]([NH2+]CC1CCOCC1)c1ccc(Cl)cc1Cl
",3.0444,0.895219045066,3.660861483336613
"Cc1cc(F)cc(N[C@H]2CCOC3(CCC3)C2)c1
",3.64772,0.840735468998,3.4434776764279182
"O=C(NCCc1ccccc1F)C1CC[NH+](Cn2c(=O)oc3ccc(Cl)cc32)CC1
",1.9983,0.628913922735,3.2859525658330044
"Cc1cc(C[C@@H](C)N[C@H](C)c2ccccc2Br)n[nH]1
",3.76242,0.853947456417,3.171691435545648
"CC(C)c1nc(N2CCC(C[NH+](C)C)CC2)sc1C[NH3+]
",0.3693,0.843291900531,4.143441110076751
"CC1=NN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)[C@@](O)(C(F)F)C1
",2.3769,0.7693143855239999,3.761163574010533
"Cc1cc(C[NH2+][C@@]2(C)CCS(=O)(=O)C2)ccc1Br
",1.39812,0.918608652313,4.1193900824685725
"Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(N)=O
",2.79632,0.840422447737,1.9940013232884508
"CS(=O)(=O)N1CCC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",0.5447,0.580604346597,2.2668903187829184
"COC(=O)c1cc(CNC(=O)[C@@H]2CC(=O)N(C(C)C)C2)oc1C
",1.2477200000000002,0.833912379565,2.8515785759031163
"CCc1cccc(C)c1NC(=O)C[NH+](C)Cc1cnn(C)c1
",0.94432,0.8465932227159999,3.675101585735371
"C[NH+]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
",1.3217,0.777772688876,3.8775790092204017
"CCc1c(N)nnn1Cc1nccs1
",0.9275,0.828078564696,3.0171532779998307
"Cn1cccc1C(=O)NNC(=O)c1ccc(-n2ccnn2)cc1
",0.6806,0.7080031051219999,2.38913417856824
"O=C(Cc1cccs1)N1CCc2nocc2C1
",1.8635,0.819924859743,2.8521102741482487
"O[C@@]1(c2ccccc2)CS/C(=N\c2cccnc2)N1CCCn1ccnc1
",3.25,0.7006295772360001,3.3120692250650725
"CC[C@@H](c1ccncc1)N(C)C(=O)N[C@H]1CC[C@H](SC)C1
",3.4582,0.8864700225200001,3.7262854858693215
"O=C(Nc1cccc(SC(F)F)c1)N[C@H]1CCCC[C@@H]1CO
",3.6739,0.702388654338,3.050292737170806
"COCc1nc2cc(NC(=O)CCC3CCCC3)ccc2o1
",3.8831,0.850524095877,2.2056363379559887
"CC[C@@H]1CCCN(C(=O)CCNS(=O)(=O)c2cc(C)ccc2C)C1
",2.6204400000000003,0.8530695454699999,2.5746785322520354
"C=CC[NH2+]CCN[C@H]1CC[NH+](C2CC2)C1
",-1.855,0.355899701815,6.284916752351355
"C[C@@H](c1ccc(F)cc1)S(=O)(=O)[C@H](C)C(=O)Nc1c(F)cccc1F
",3.6069,0.851299837413,3.062903398279873
"N#C[C@@H]1CN(c2ccc(N)cc2C(F)(F)F)CCO1
",2.01638,0.7975730377949999,3.2497029020178414
"CC1CCC([NH2+]CC(C)(C)C(=O)[O-])CC1
",-0.0954,0.730779371125,4.281731964957761
"Cc1cc(-c2nnc(NC(=O)[C@@H]3CCCCN3S(C)(=O)=O)o2)n(C)n1
",0.53112,0.8511667623450001,3.0984392569287764
"CCCNc1nc(C(C)(C)OC)nc(C)c1Br
",3.2509200000000003,0.892068175246,2.8419465818405563
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1cncc(Cl)n1
",2.3301,0.910670893192,3.1102268345685284
"CCOc1ccc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)c(OCC)c1
",5.77808,0.260615732343,2.612043849419349
"CSc1ccc(CN(C)C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1
",4.671,0.756438541384,3.1116076881473127
"COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4ccccn4)n(C)n3)CC2=O)cc1
",2.16,0.681175033427,2.830730949811395
"OCC[NH+](Cc1ccccc1N1CCOCC1)CC1CC1
",0.3104,0.776725310404,3.771092719094277
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNc1cccc(F)c1F
",3.2526,0.652479698415,2.8017377652293454
"O=C(NC[C@H](O)c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.996,0.806588736197,2.5159209376485467
"O=C(N[C@@H]1CCCC[C@@H]1OC1CCCC1)c1ccc2[nH]ccc2c1
",4.1681,0.851374883898,3.094384443786041
"Fc1ccc(F)c(I)c1Br
",3.3319,0.383804670908,2.7231184791015477
"CCOc1cc(/C=C/C(=O)c2scnc2C)cc(Cl)c1O
",4.10532,0.639318617008,2.5829178909891968
"C[C@H](NC(=O)Cn1cc(NC(=O)Cc2ccccc2F)cn1)C1CC1
",2.1181,0.8108260497609999,2.672379801601496
"CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1ccc(Cl)cc1
",5.4469,0.543794687435,3.1072509502552776
"CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N1CCCCC1
",2.8222,0.580184943384,2.3623367455604387
"CC[C@H](C)CN(C)c1ccccc1C=O
",2.9814,0.6818297567749999,2.731364519929654
"CCOC(=O)N1CCN(CC(=O)N2CCC[C@H]2c2cccs2)CC1
",2.1857,0.836922369092,2.6421452394578715
"C/[NH+]=C(\NCc1ccnn1C)NC[C@H]1CCC[C@H](C)C1
",-0.008,0.5518732684000001,4.121794617715828
"Cc1cccc(NC2CCN(C(=O)CC3(O)CCCC3)CC2)c1
",3.09312,0.8861441249519999,2.340643269477331
"O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1
",2.741,0.7774579354019999,2.085583506201125
"Fc1ccc(/C=N/n2cnn3nnnc23)cc1
",0.3421,0.6095036351199999,3.0129638126097875
"Cc1csc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)c1
",2.93952,0.935183237206,2.0553913657902587
"Cc1ccc([C@@H](O)c2cnn(-c3ccccc3)c2)c(F)c1
",3.40152,0.783270238207,2.5597013067361445
"CCO[C@@H]1CCC[NH+](CC(=O)NCc2ccccn2)C1
",-0.2184,0.781569101908,4.206534084419723
"COc1ccccc1N1C(=O)[C@@H]2NN=C(C(=O)C(c3ccccc3)c3ccccc3)[C@@H]2C1=O
",2.9136,0.591897936403,3.2990048879654257
"O[C@H](CC1CC1)[C@H]1CN2CCC[C@@H]2CO1
",1.0106,0.766602698961,3.8341238760272485
"O=C(Nc1ccc(C(=O)NC2CC2)cc1)NC1CCCCC1
",3.033,0.7908580595810001,1.7551673132307144
"Cn1c(=O)c([N+](=O)[O-])c(NCCC[NH+]2CCOCC2)c2ccccc21
",0.1638,0.452741584023,3.6853723629372057
"CC(C)CC(C)(C)CNC(=O)Cc1coc(-c2cccs2)n1
",4.1341,0.802225313925,2.659285778372128
"O=C([O-])[C@@]1(CC2CCC2)CCOC1
",0.3332,0.6477332137089999,3.726331282466647
"O=C([O-])C[C@H]1C(=O)NCC[NH+]1Cc1ccc(Cl)c(F)c1
",-1.4976,0.7528940054800001,4.806638371856423
"CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1cccc(Cl)c1Cl
",4.82638,0.609116489494,3.1779028789112256
"CCCSCC(=O)[C@@H]1CCOC2(CCC2)C1
",3.048,0.685233218146,3.821028463340895
"C[C@@H]1SCCC[C@@]12COC(N)=[NH+]2
",-0.9338,0.540079483371,6.0063469126177695
"CCc1nn(C)c(Cl)c1C[NH+]1CCC([C@@H](O)C(=O)OC)CC1
",-0.0353,0.7656152205050001,4.487545658875347
"N#C[C@@H](Nc1cccc(F)c1)c1cncn1C1CC1
",3.03388,0.904182311297,3.0460648349566966
"Cc1cc(NC(=O)N(C)CCC(F)(F)F)c2ncccc2c1
",3.95932,0.900279799449,2.38839028026368
"C/C=C/C1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
",4.002,0.561505649298,4.294183875683299
"O=C(Cc1ccc[nH]1)NCCC(c1ccccc1)c1ccccc1
",3.8956,0.659374156029,2.1408503554526397
"CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1
",2.1955,0.7239647099600001,1.8155852586944297
"C[C@H]1CN(C(=O)C[NH+](C)Cc2nc3ccccc3s2)C[C@@H](C)O1
",0.9468,0.918740270163,4.162854553865806
"O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ncccn1
",3.9363,0.749951126846,2.854824369466064
"CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c1C
",3.42814,0.6177068102059999,2.759341361524504
"CCN(CC(=O)NC(C)C)Cc1cc(NN)cc[nH+]1
",0.1328,0.496421763621,3.633455452400258
"COc1ccc(C[NH2+]Cc2cn(C)nc2-c2cccs2)cc1C
",2.72922,0.7522289219499999,3.1976866261206873
"Cc1ccc2nc(COc3cccc(C(=O)N(C)[C@@H](C)c4cccnc4)c3)cn2c1
",4.44992,0.459056370596,2.8836087673427
"O=C(NCCc1ccc[nH]1)[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.0421,0.8685957568000001,3.2919292909373437
"COC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1CC(C)C
",3.3595,0.458983409125,2.6451391218088265
"CCC[C@H]1CN(c2cccc(C(=O)OC)n2)CCO1
",1.8735,0.782024096749,2.74496739905926
"CN(c1cccc(N)c1)S(=O)(=O)c1ccc(CC#N)cc1
",2.15998,0.879535695408,2.172742294172222
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",3.42962,0.8633211720139999,2.853636369022816
"CCn1c(CN2CC[NH+](CCOC(C)C)CC2)nc2c(F)cccc21
",1.3208,0.827974624611,3.581192731301236
"O=C(Nn1c([S-])nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1
",1.5944,0.338439214567,2.6155554216708463
"O[C@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1cc(Br)c2c(c1)OCO2
",1.8995,0.881433657526,4.0419924502601345
"CCN(CC)C(=O)C[C@@H]1C[NH2+]CCO1
",-0.7929,0.6773844934919999,4.271466496848183
"O=C([O-])CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(Cl)c(C(=O)[O-])c4)c(Cl)c1=O)(C3)C2
",2.0927,0.659798037184,5.616850789847027
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",1.8371,0.585515323143,3.495935582546064
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",1.8271,0.646643290243,2.820568786734011
"[NH3+]C[C@H]1CC[C@@H](C(=O)N[C@H](C(=O)[O-])C2CCCCC2)O1
",-1.4091,0.684066145872,4.435467541625759
"CCC(C)(C)C(=O)N1CCCC[C@H]1C[C@@H](C)O
",2.5746,0.819613207203,3.2783175499139343
"CCCN(CC1CC1)C(=O)[C@H](C)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.3467,0.7023123735969999,3.1531120943599125
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",3.5001300000000004,0.639280435381,2.4830418155436185
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",3.68542,0.573910797904,5.084437276938872
"Cc1cccc(CN[C@@H]2CC[C@H]([NH3+])C2)c1
",1.2476200000000002,0.774716960544,3.463415142333468
"CC(C)N(C(=O)c1cc(NC(=O)c2ccc(F)cc2)c(=O)n(C)c1)C(C)C
",3.0357,0.8659135327949999,2.283547115684176
"C=CCNC(=O)CN1CCN(c2ccc(OC)cc2)C1=O
",1.2394,0.811020341183,2.1764610910970976
"O=C(C1CCN(c2cnccn2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
",2.1905,0.6221381448409999,2.416948258694429
"CC[C@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccc(Cl)cc1
",4.59274,0.4683200924930001,2.632768012031727
"CCC[C@@H](C)C(=O)NNc1cccnc1Cl
",2.6143,0.613735223433,2.8353477001138447
"N#Cc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)on2)cc1
",3.79668,0.76123407902,2.051617419374635
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",2.6462,0.903414071663,3.722148754940045
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",2.5249,0.801227516263,2.9324608740790445
"CCc1[nH+]ccn1[C@@H]1CCCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)C1
",0.97094,0.90966271823,4.079940241161935
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",2.1487,0.939640667543,3.0967866483175768
"Fc1nc(F)c(F)c(N[C@@H]2CCCOC2)c1F
",2.2289,0.646887494416,3.273429227228
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",2.97622,0.606067799826,3.1297175358736347
"NS(=O)(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
",0.9006,0.77097031755,3.4054572229719704
"Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)[NH+]2CCCCCC2)c1C
",1.99754,0.661239634401,3.9288846021349513
"[O-]c1ncnc2cnc(Cl)nc12
",0.1468,0.555037902464,3.4219564935345352
"CS(=O)(=O)CC1(CC(=O)N[C@@H](C#N)c2ccc(Cl)cc2)CC1
",2.23578,0.861960284558,3.16340217778017
"Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@H](Cn2cc(C(=O)N3CCCC3)nn2)C1
",3.02992,0.5886209489500001,2.9763128663174783
"C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
",2.6343,0.676707272798,2.1878045162852158
"C[NH+](C)[C@@H](CNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccco1
",0.4969,0.826446871568,3.8838428438931913
"CCCOc1ncnc(NC[C@H]2CCCC[C@@H]2O)c1N
",1.8106,0.740704422926,3.2267695165012533
"Cc1c(CN2CCOCC23CCCC3)cc(C#N)n1C
",2.3502,0.831114407738,3.615331416918084
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",3.79892,0.437613639072,2.849051312347255
"CCc1nn(C)cc1CNC(=O)Nc1cc([N+](=O)[O-])ccc1OC
",2.221,0.623365908256,2.365704831962047
"C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCCO)c2)CC1
",-0.2762,0.395188292786,3.4595466191283886
"C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc2ccccc2n1CC(=O)N1CCOCC1
",3.982,0.417275972606,2.6827269935694744
"O=C(NCc1ccccc1OCC(F)(F)F)c1ccoc1
",3.1507,0.909718333545,2.1747361888806704
"Cc1cncc(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c1
",3.47122,0.922995251018,2.5596048956482957
"CC[C@@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)n1cccn1
",0.894,0.911430590751,4.286692053106116
"O=Cc1ccccc1OCC(=O)NCc1ccc(Cl)s1
",2.9092,0.827725480492,2.0746453500473088
"CC(=O)Nc1cnc2c(C(=O)NCc3ccc(F)cc3)cccn2c1=O
",1.722,0.751935552129,2.213871006850382
"CCCSc1ccc(/C=C/C(=O)[O-])cc1
",1.9518,0.566515956713,2.6224561957269934
"C[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)N1CCC[C@H](C(N)=O)C1
",0.7976,0.8307072662989999,3.7593533416212246
"C[NH2+][C@@H](Cc1cccc(C)c1)[C@H]1CCOC2(CCCC2)C1
",2.83872,0.8992106932799999,4.4229218964993064
"Cc1ccccc1-c1cnc(Oc2ccc(C(=O)NC[C@H]3CCCO3)cc2)nc1
",4.15312,0.659008550413,2.6438854585039326
"C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)Cc1ccc(Cl)s1
",2.7636,0.894466261735,2.9163836215555534
"COc1cc(Cl)c(C)cc1NC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",4.7972199999999985,0.765624580775,2.7223923463512527
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",3.6487,0.544429822085,2.701521340449688
"C[C@@H]1C[NH+]=C(N2CCN(CC(=O)N(C)Cc3ccc(F)cc3)CC2)S1
",-0.0264,0.837782365755,3.5232539820689146
"CCc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2[N+](=O)[O-])s1
",2.85808,0.467235132352,2.5478195110329107
"Cn1cncc1-c1nc(=O)c(-c2ccc(Cl)cc2)c([O-])[nH]1
",1.5644,0.785105662219,2.9672665669771496
"Cc1cc(Cl)ccc1OC(=O)CCc1nc2ccccc2c(=O)[nH]1
",3.4231199999999995,0.570231363852,2.179791401275086
"CCn1nc(C)c2c(C(=O)N3CCC[C@H](C)C3)cc(C)nc21
",2.94014,0.8487765562340001,2.7377283196571884
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1
",3.2721400000000003,0.783489326845,2.313924113807186
"COc1ccc([N+](=O)[O-])cc1OC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1
",3.9381,0.195076061064,2.5064059763296687
"COc1cccc2cc(-c3nnc(Nc4ccccc4)s3)c(=O)oc12
",4.0637,0.5381834601550001,2.227036694553881
"CCc1sc(C=O)cc1Br
",2.8855,0.693096769251,3.0378693666755128
"N#CCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1
",2.82228,0.712171014974,2.0108085988140054
"Cc1ccc(-c2nc(NC(=O)c3cnc([C@H]4CCCO4)s3)n[nH]2)cc1
",3.3404199999999995,0.734847736954,3.0963018308051686
"O=[N+]([O-])c1ccc(F)cc1CNn1cccc1
",2.2791,0.6541173561110001,2.6443531203020942
"O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)OCc1nnnn1-c1ccccc1
",3.3911,0.477631210851,2.6680069818108816
"C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1(Cl)Cl
",2.7568,0.714756367862,2.814863999909376
"C[NH+](C)[C@@H]1CCCN(c2ncnc3sccc23)C1
",0.8046,0.884267723337,3.96995932531364
"CC[C@@H](CSC)N(C)C(=O)NCc1nc(C(F)(F)F)cs1
",3.4449,0.8438042196979999,3.4416150979449345
"CC/[NH+]=C(/NCCc1cn2cccc(C)c2[nH+]1)NC1CC1
",-0.59758,0.529327881439,4.452142851201401
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",4.6085,0.6996356171860001,2.513451303611621
"C[NH+](CCNC(=O)COc1ccc2ccc(=O)oc2c1)C1CCCCC1
",1.1354,0.7366413978640001,3.621863637306096
"Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
",3.4654,0.469108172853,2.3748221096612667
"CC[C@]1(c2ccc(OC[C@@H]3CCCO3)cc2)Nc2ccccc2C(=O)N1Cc1ccco1
",5.1683,0.536745133289,3.4668469821550776
"Cc1cc(C)c(S(=O)(=O)NCCn2nc(-n3cccn3)ccc2=O)c(C)c1
",1.33276,0.6956039738400001,2.5567782695303283
"Cc1c(C(=O)NCCc2ncnn2C)nnn1-c1ccc(F)cc1
",0.81582,0.760163084305,2.39702126552848
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",3.53492,0.8442575518050001,2.826027778678238
"Cc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)c(C)n1-c1ccnn1C(C)C
",4.55844,0.381945345014,3.0038569652476936
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",4.2812800000000015,0.665829847632,3.2286121783070763
"COc1cc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc(OC)c1O
",2.044,0.7712369052079999,3.16698103275738
"C=CCn1c2cc(C)sc2c2cnn(CC(=O)NCCc3nc4ccccc4[nH]3)c(=O)c21
",3.14232,0.370331567614,2.8574067256735294
"C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1)c1c(F)cccc1Cl
",3.3049,0.8876083512890001,2.9054342615738857
"O=c1nc2n(c3ccccc13)CC/C2=C\c1cccc(Cl)c1Cl
",4.6476,0.616189980677,2.4616754373094984
"Cc1ccc(F)cc1NC(=O)CCc1c[nH]c2ccccc12
",4.186719999999998,0.715559485891,1.805894785758184
"COc1cccc(OC)c1C(=O)O[C@@H](C)C(=O)N1CCN(C(C)=O)CC1
",0.9398,0.7337834136839999,2.508419884326683
"COC[C@H](C)NC(=O)NCc1ncc(-c2ccccc2)o1
",2.1757,0.856949553878,2.59077438365922
"CCCCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCCn3c(C)nnc32)C1(C)C
",2.7044200000000003,0.770377782987,3.8398004549384366
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",2.6029,0.653087654046,2.358131430013504
"CCC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(CC)c2)C1=O
",2.2981,0.7915738971870001,2.5942274592778087
"CCn1c(=O)c(N2CCC(C(=O)NCCc3ccco3)CC2)nc2ccccc21
",2.5847,0.693363699908,2.2928819544882586
"c1cnc(N2CCC[NH+](Cc3ccc(OC[C@@H]4CCCO4)cc3)CC2)nc1
",1.3296,0.8418561215170001,3.9521365880310584
"Cc1cccc(C)c1NC(=O)[C@H](C)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",0.81994,0.8504164445739999,3.7941890174368345
"COc1nc(N2CCN3C(=O)NC[C@H]3C2)ccc1N
",-0.1138,0.80145637043,3.147490475982337
"CCC1(CC)CN(c2ccccc2C#N)C1
",3.18468,0.761066008238,2.4429942795441377
"COc1ccccc1-c1cc(C(F)(F)F)nc(S[C@@H](C)C(=O)Nc2cccnc2)n1
",4.6853,0.428410451397,2.802575455305901
"Cc1cc(C)n2c(CNCC(F)(F)F)nnc2n1
",1.39304,0.91424897298,2.729047765081395
"O=C(C[C@@H]1CCCCO1)N[C@]1(C(=O)[O-])CCOC1
",-1.0292,0.730170577307,3.7547398782281896
"CCN(Cc1ccccc1)C(=O)[C@@H](C)N1CCN(c2[nH+]ccn2C)CC1
",1.3984,0.7942182848989999,3.5203880697385284
"CC(C)(C)n1nnn(CN(Cc2cccs2)CC(F)(F)F)c1=S
",3.64759,0.738479718542,3.1572779863733373
"COCC[C@H](C)NC(=O)Nc1ccc(-c2cc[nH]n2)cc1
",2.6232,0.7617989604250001,2.8969174605822987
"CC[C@H]1CCC[C@@]2(CC[NH2+]C[C@@H]2c2ccc(F)cc2)C1
",3.463,0.833325109975,4.7193714272476575
"Cc1c(CC(=O)NCCC(C)C)c(=O)oc2cc(O)ccc12
",2.51182,0.830692470765,2.2376541264175263
"COC[C@H]1CCCN(C(=O)c2ccc(N3CCCCCCC3)[nH+]c2)C1
",2.7698,0.837308477489,3.5048278582024284
"CC[C@H](CC(=O)N1CCc2nn(C)c(=O)cc2C1)c1ccc(C)cc1
",2.5573200000000003,0.858354843301,2.965641340063033
"COc1ccc(NC(=O)c2cn3ncnc3nc2C)cc1
",1.69362,0.797081078193,2.1660666973552445
"CC(C)[C@H]([NH2+][C@H]1CCCC[C@@H]1C)C(=O)N1CCCC1
",1.7755,0.834029355178,4.198826638338561
"CCc1c(O)n2c([nH]c3cc(C)c(C)cc32)c(C#N)c1=O
",2.53732,0.7175829414470001,3.0067893694200243
"Cc1nc2ccccc2nc1SCc1coc(-c2ccccc2)n1
",4.88552,0.476394819662,2.239550030425555
"CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Nc2cc(C)cc(F)c2)C1
",0.50522,0.898075383412,3.4622649528780176
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(NC(=O)NC(C)C)c1
",4.1192,0.6711598044820001,2.8385869937674397
"N#C[C@@H]1COCCN1CCC(=O)Nc1ccccc1C(=O)c1ccccc1
",2.47058,0.7969073253290001,2.7721651274319363
"C[C@H](CNC(=O)N[C@@H](CO)c1ccccc1F)Cc1cccs1
",3.0986,0.718346539968,3.088283995485084
"N#Cc1ccc(C(=O)N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)cc1
",3.3733800000000005,0.824501301466,2.715157508407968
"C[C@@H](OC(=O)c1ccsc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
",3.2975,0.791479951891,3.0295460805744283
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",1.3193,0.778478022762,3.240548510656728
"CCN1CC2(CCC1=O)CCN(C(=O)C[C@H]([NH3+])c1ccccc1)CC2
",1.6108,0.909395689552,3.8162625784487303
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",1.5971,0.858719133557,3.3791946917113846
"CCc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1N
",3.0113,0.538625576708,2.2504973900227974
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",3.50464,0.772469521767,2.7937501118456414
"C[C@H]1CCCC[C@@H]1OCCCOc1ccccc1C[NH3+]
",2.7927,0.7747766027959999,3.3483757289820577
"CCN(C(=O)c1ccc(C(C)C)cc1)c1cccnc1
",3.8717,0.815811025633,1.9451635975892407
"CS(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccccc1F
",1.2929,0.795237812931,2.500331873303804
"Cc1[nH]c2ccnn2c(=O)c1CC(=O)Nc1ccccc1OCC1CC1
",2.3010200000000003,0.713571234771,2.6482203418545134
"CCCC[NH+](C)[C@H](C)C(=O)N1CCC[C@@H]1c1cccs1
",2.1149,0.857412567936,4.2301389701971885
"O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)NCCCn1ccnc1
",1.8838,0.454353687694,2.5678377746381815
"CCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C
",3.28222,0.7854106768350001,2.248248379033784
"COC(=O)[C@@H]1CN(C(=O)c2cc(C(C)=O)c[nH]2)C[C@H]1C
",1.0984,0.67168058612,3.2737734301314827
"CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O
",3.55332,0.6956289230949999,2.5929268789112268
"COc1ccc([C@@H]2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1
",4.793,0.754269767407,2.586827459277808
"CCc1ccsc1C[NH2+]Cc1ccc(CC(C)C)cc1
",3.7726,0.774763903496,3.1865279411404264
"Cn1cc(C(=O)Cc2ccccc2)c2ccccc21
",3.6037,0.633536299004,1.7502732791888531
"C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Nc1cc2c(cc1Cl)OCCO2
",4.2961,0.787460053227,3.4217212200762277
"C=C(C)C[C@@H]([NH3+])C1(c2ccccc2)CC1
",2.2949,0.726833068883,3.5823829064212127
"CCOc1ccc([C@@H]2C/C(=C3/C(=O)N(Cc4ccccc4)C(=O)N=C3[O-])NN2C(C)=O)cc1
",2.0585,0.705202856056,3.4359391535383215
"CNS(=O)(=O)c1cc(NC(=O)Cn2ccc3ccccc32)ccc1C
",2.4965200000000003,0.7353467407600001,2.069991016396422
"O=C(NCCn1c(=O)c(=O)[nH]c2ccccc21)[C@H]1CCCN(c2ncccn2)C1
",0.5126,0.6221992350509999,2.8412328276054186
"Cc1nn(C)c(Oc2cccnc2)c1/C=C/C(=O)c1ccsc1
",3.87342,0.5106002196689999,2.6734460666801283
"Cc1cccc(NC[C@@H]2CC[NH+](Cc3ccc(-n4cncn4)cc3)C2)[nH+]1
",0.90672,0.705072007458,4.914972805189387
"CCc1nc2cccnc2n1C1CCN(C(=O)c2cc3c(OC)cccc3[nH]2)CC1
",3.9609,0.5403383514469999,2.504741406743495
"CCOCCN(C)C(=O)C[C@@H]1C=CCC1
",1.8376,0.498687215692,3.0287603655474515
"CC(C)(C)c1csc([C@H]2CCCCN2C(=O)[C@@H]2COCCO2)n1
",2.9096,0.824855467929,3.477054172999876
"CC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1
",2.56168,0.877147783986,1.8637033021297815
"O=C(NN1Cc2ccccc2C1)c1cn(-c2ccccc2)nn1
",1.9279,0.8075974803720001,2.365063528629942
"c1ccc2c(c1)OC[C@H](CNc1ncnc3[nH]cnc13)O2
",1.6048,0.7659047595899999,3.0596719660768024
"COc1nc(C)cc(C)c1CNC(=O)Nc1cc(NC(=O)C2CC2)ccc1C
",3.68566,0.6909875907590001,2.228432319887439
"CCc1ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc1
",0.3018,0.832747784422,2.7677815529054155
"Cc1ccc(N)c(C(=O)Nc2ccc(Cl)c(Br)c2)c1
",4.245419999999998,0.771422930597,1.914527345891381
"CC(C)n1c(CCC(=O)[O-])ccc1-c1ccc(F)cc1
",2.5576,0.839055619569,2.8327616695173123
"COc1cccc(-c2nc(C(=O)OCc3cnc(C)s3)c(C)[nH]2)c1
",3.5156400000000003,0.700942527867,2.505471265528481
"CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ccc3ccccc3n1)n2CC
",3.5468,0.460749240493,2.5747068121607057
"CC[C@@H](C)[NH+]1CC[C@H](CO)C1
",-0.318,0.598516570524,5.594029555059024
"CCc1nc(CC)n([C@@H](C)[C@@H](C)C[NH2+]C)n1
",0.7932,0.790714885016,4.590700266319743
"O=C([O-])CCc1nnc(CSc2ccccc2)o1
",1.0444,0.734480769349,2.6592541833883647
"COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)c1
",4.81142,0.380897559071,2.784283480672052
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccsc1
",3.4276,0.8036035880560001,2.006268392270501
"O=C([O-])c1ccc(-c2ccc(C(=O)[O-])s2)cc1
",0.1421,0.791311728567,2.980064290514859
"Cc1cccc(C2=CCN(C[C@H](O)CN3C[C@H](C)O[C@H](C)C3)CC2)c1
",2.55422,0.888719493141,3.4196385264443965
"C[C@@H]([C@H](O)c1ccccc1)[N+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc23)C1
",7.2423,0.290732318839,3.6751312902057904
"C[NH2+]C1CCC([NH+](C)[C@@H](C)c2ccc(OC)cc2)CC1
",0.7753,0.832473077148,4.861741928299981
"O=C1COc2ccc(C(=O)C[n+]3cccc([O-])c3)cc2N1
",0.2615,0.662743052469,3.146053620432169
"C[S@](=O)c1ccc(CNC(=O)N[C@@H](c2nccs2)C2CC2)cc1
",2.8310000000000004,0.836496611205,3.334123522112302
"c1ccc(-n2nccc2-c2cccc3ccccc23)cc1
",4.6925,0.4934291203600001,1.8277996643882144
"C[C@H](CNC(=O)Cc1ccc(F)c(F)c1)C(=O)[O-]
",0.0095,0.829474174836,2.916283881526658
"CCc1ccc(NC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)cc1
",3.74464,0.661842715928,2.994028952237296
"Cc1cccc(NC(=O)c2ccccc2F)c1F
",3.52552,0.843784486909,1.6789578875303768
"CC(=O)Nc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1
",2.3968,0.7642154443279999,3.4593645006979266
"CNC(=O)c1cccc(NCC(=O)N2CCCC[C@@H]2C)c1C
",2.16752,0.8988352974089999,2.5238279413469726
"Cc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1F
",0.8885200000000001,0.80173780144,2.242241740498361
"Cc1cc(=O)n(C)cc1NC(=O)c1ccc(COc2ccccc2C#N)o1
",2.9897,0.743843655,2.439714625805632
"Cc1cccc(-n2c(C)cc(C(=O)NCCCc3nc(C)no3)c2C)c1
",3.45658,0.674956527126,2.272182281876727
"C[C@@H]1CN(c2ccc(Nc3nc4ccccc4o3)c[nH+]2)C[C@@H](C)O1
",2.9991,0.7934959080320001,4.0306149808546055
"O=C(C[C@@H](O)c1ccccc1)N1CCC[C@@H](c2nccs2)C1
",2.9728,0.934042135517,3.0172061521832134
"COC[C@@H](NC(=O)Cc1c[nH]c2cc(Br)ccc12)C(N)=O
",1.0894,0.7340354184100001,2.7817066383011286
"CC(C)(NC(=O)NCCc1ccccn1)c1ccc(Br)cc1
",3.6211,0.831783789295,2.1627404787748468
"C=CCNC(=O)CN1NN=C(c2ccccc2)N1
",-0.0248,0.656134908037,2.8002825857552285
"COc1cc(N)ccc1SCc1ccc(C(=O)[O-])s1
",1.9947,0.677486837976,2.8435551844533986
"Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)n1
",2.41156,0.930281620997,2.635864029265198
"C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O
",2.0429,0.866435339708,2.5621256996761588
"O=C([O-])C[C@@H]1C(=O)NCCN1C(=O)OCC1c2ccccc2-c2ccccc21
",0.8759,0.8632732046029999,3.174140423274329
"O=C(NC1CCC(NC(=O)c2ccccc2Cl)CC1)c1ccccc1Cl
",4.4644,0.7734401865189999,1.8387592191933917
"CC(C)(C)c1noc(CCCC(=O)N2CCC[C@H]2c2cccc(F)c2)n1
",4.1926,0.771339917191,2.841632665757098
"COc1cc(C=O)cc(CN2CCN(c3ccc(C)cc3)CC2)c1O
",2.84392,0.8424023995029999,2.097224367270901
"CC[C@@H](C)N(Cc1ccccc1)C(=O)c1scnc1C1CC1
",4.4614,0.754233581444,2.9029281650788192
"CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)N2CC[NH+]3CCCC[C@H]3C2)C1
",0.8485,0.7334277846430001,4.428337211913547
"Cc1cc(C)cc(C[C@@H](C)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
",2.7035400000000003,0.759476903769,2.4568710491774493
"COCc1cc(C(=O)N2CCC[C@@H](c3nc(C)cs3)C2)c(C)o1
",3.51914,0.838557036196,2.97378414566834
"C=CCNC(=O)NC(=O)CN1CCN(c2ccc(CC)cc2)CC1
",1.3828,0.7819602521,2.0793314465239554
"O=C1CCC[C@H]1CCN1CCN(c2nccs2)CC1
",2.0244,0.84886150183,2.8897036627955264
"C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",2.0867,0.896590885528,3.2409256350922715
"Cc1ccc([C@@H]2C[NH2+]CC[C@H]2c2cccc(F)c2)cc1
",2.96862,0.855415605773,3.6728364716876287
"NC(=O)[C@@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c2ccccc2O1
",4.0858,0.479907143073,2.812270755993591
"COc1cccc(NC(=O)NC[C@H](O)c2sccc2C)c1
",2.92022,0.7882845889489999,2.5900614240764317
"O=C(Cn1cnc2ccccc2c1=O)NCCc1nc2ccccc2s1
",2.3651,0.590227325528,2.1010007445243897
"C[C@H]([NH2+][C@H](C)c1cccc(F)c1F)c1ccc(S(N)(=O)=O)cc1
",1.9978,0.877021441397,3.6602756541985766
"COc1cc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2cccs2)ccc1OCC#N
",4.90808,0.493208123713,3.0939431514029088
"O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1ccccc1C(F)(F)F
",4.618,0.6288254805319999,3.138797390022797
"Cc1ccc(F)c(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1
",3.53662,0.881537213133,2.004995926161964
"O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1
",2.50239,0.7263211106569999,2.0042847477203214
"CCSC1=NC(=O)[C@H]2C(=N1)NC1=C(C(=O)CCC1)[C@H]2c1cccnc1
",2.4395,0.8815557368539999,4.1043210504038665
"C[C@@]1(c2ccccc2)CCCN(c2cncc(C(=O)N3CCCC3)n2)C1
",3.2707,0.838215332474,2.9345770947959746
"CCCC[C@H]([NH3+])C(=O)N1CCC(n2cccn2)CC1
",0.8473,0.870840758885,3.506228937520799
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1C[C@H]1C)CC3
",2.4952,0.8657609746230001,3.069817519893366
"CCc1nn(C)cc1NC(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1
",3.5154,0.862846823327,3.1559779526654035
"Cc1cccc(C)c1C(=O)NNC(=O)Cc1ccncc1
",1.7021400000000002,0.848950649943,2.009821456155768
"C[C@@H](Cl)c1nc2c(F)cccc2n1[C@H]1CCCC1(C)C
",5.2264,0.668200118053,3.5425122180102706
"S=C1NNC2(CCCCC2)NN1
",0.1337,0.415894235262,4.142415621338186
"CCC[NH+](CN1CCCCC1=O)[C@@H](C)C(=O)Nc1ccccc1
",1.2785,0.804778784096,3.8010136996270956
"CC(C)(C)[NH+](CC(=O)[O-])C[C@H]1Cc2cc(F)ccc2O1
",-0.4375,0.845101559662,4.4799144557725095
"O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3nc(C(F)(F)F)nn3cc21
",3.7092,0.640002238353,3.1816176037992983
"O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1ccccc1
",0.142,0.653317341268,2.9655171984495112
"Cc1cc(C)n(CC(=O)NNC(=O)CSCC(F)(F)F)n1
",0.94284,0.802301122113,2.603641422629972
"N#Cc1cccc(CNC[C@H](O)c2ccc3ccccc3c2)c1
",3.5346800000000003,0.7400151070909999,2.4155491584741338
"C[C@@H](C(=O)OCc1nc2ccccc2[nH]1)n1nnc(-c2ccccc2)n1
",2.5208,0.555697337292,2.8014007790065008
"CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CC=CCC2)c1
",2.4806,0.660330833588,2.8212302457281857
"Cc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c(C)n1C(C)C
",3.74264,0.864385637041,2.1835410279251986
"C[C@@H](Nc1ccc(CC(=O)N(C)C)cc1)C(=O)Nc1cc(Cl)ccc1F
",3.5489,0.7896436992620001,2.4488814227882205
"CN1C(=O)COc2ccc(NC(=O)CCc3cn(C)c4ccccc34)cc21
",3.1048,0.7648480162119999,2.294888399400458
"Cc1cccc([C@H]2C(=O)NC(=O)C[C@@H]2C(C)(C)C)c1
",2.78742,0.783461569922,3.236785160466674
"Cn1c(SCc2cccc(C#N)c2)nnc1-c1ccco1
",3.23908,0.6803543023309999,2.2691225611635697
"CCn1cc(C[NH+]2[C@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21
",1.80642,0.660008924273,5.535579887469703
"C=CCCC[C@@H](C)[NH+]1CCN(CC#N)CC1
",0.45528,0.410353067943,4.791983853959999
"Cc1nc(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)o1
",3.51894,0.917309563027,2.1881027297439104
"CCN(CC)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1
",3.54252,0.440300266062,2.2601741780292954
"CCc1noc(-c2ccc(CCNC(=O)c3cnc(C)cn3)cc2)n1
",2.36992,0.742519600935,2.271480082330488
"CCC[NH2+][C@@H]1CC[C@@H](CC)C[C@@H]1Cc1cccc(O)c1
",3.103,0.812398192136,4.246240155853636
"CC1(C)C[C@@H](NCc2nncn2-c2ccccc2)C[NH+]1Cc1ccccc1
",1.9929,0.70871015984,3.9511316329299007
"O=C(C1=C([O-])C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
",1.6211,0.449153806774,3.118459666531073
"CCCCNS(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1Cl
",2.8584,0.633675197683,2.0637416299342526
"CCC(CC)CN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21
",2.6909,0.75048054263,3.7406269976948847
"CC(=O)c1cc(F)c(C)cc1N(CCCO)C(C)C
",2.93392,0.798388503443,2.4853477127552868
"N#C/C(=C\c1ccc(Cl)s1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",4.64248,0.6354155106,2.8705251116823263
"Cc1ccc(CC(=O)N2CC[C@H](c3nn(CC[NH+](C)C)c4nccnc34)C2)cc1
",0.8378200000000001,0.6845727970000001,3.6624955179271454
"Cc1ccccc1NC(=O)[C@H]1CC(=O)NC2=NC(SCc3ccccc3Cl)=NC(=O)[C@@H]21
",3.56732,0.719184068945,3.651916699647805
"COc1ccc(NC(=O)CCCCO)cc1Br
",2.5588,0.792395596531,1.7586096260304078
"CCC(=O)[C@H](C)CNC(=O)c1ccccc1
",2.0316,0.827186445519,2.288783364449509
"CCOc1cc(C(=O)Nc2ccc(Cl)cc2C)ccc1OCC(=O)N1CCOCC1
",3.53702,0.7067459787170001,2.0422193721047077
"CN1C(=O)C[C@@H](C(=O)Nc2nnc(C3CCCCC3)s2)[C@H]1c1ccccc1
",3.7439,0.845986464578,3.1571542080179102
"COc1ccccc1OC(=O)CCc1c(C)nc(-c2cccnc2)[nH]c1=O
",2.68712,0.5308472103,2.335680607192668
"COc1cccc(/C(C)=C2\SC(=S)N(c3ccccc3C(N)=O)C2=O)c1
",3.59,0.628174783705,2.4329083356175065
"O=C(c1cc(Br)ccc1Cl)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",4.9696,0.664428052784,2.48130414566834
"S=c1n(CN2CCC[C@H]2c2nc3ccccc3s2)nc2n1CCCCC2
",4.54479,0.593154701545,3.1247994934499523
"COc1ccc(CNC(=O)N2CCc3ccc(O)cc3C2)cc1OC
",2.6773,0.892486390063,2.0534081159166195
"CCOc1ccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)c(C)c1
",1.6770200000000002,0.8978235231899999,4.78907735625871
"CCCN[C@@H]1CCOC[C@@H]1[NH+]1CCC(C)(C)C1
",0.4583,0.76314213115,5.0411621467561964
"CCc1cccc(CC)c1NC(=O)CSc1nnc(C(C)C)o1
",4.0486,0.7460878301780001,2.3122758306661417
"O=C(N[C@@H](Cc1ccccc1)C1CC1)N1CCO[C@@H](c2ccccc2)C1
",3.7908,0.864438580046,2.9237158016665936
"O=C(Cc1cccc2ccccc12)Nc1ccc(-c2ccc3nncn3n2)cc1
",4.1257,0.49029043712,2.1841466746518137
"CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
",2.733,0.817518415856,2.319440594721419
"CC[C@H](NC(=O)c1c(O)cc(F)cc1F)C(=O)N1CCOCC1
",1.0376,0.877380010554,2.8026604263107746
"Cc1nccn1-c1cncc(NC[C@@H](C)c2cccs2)n1
",3.24782,0.772858834688,3.2406102474675427
"CC(C)C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1
",3.6292,0.866367195211,2.1215524990928323
"CC(=O)NNc1cc(C)nc([N-]S(=O)(=O)c2ccc(C)cc2)n1
",1.95054,0.8121043836290001,3.280559553193614
"CCOC[C@@H]1CCCN(C(=O)Cc2ccccc2F)C1
",2.6433,0.826134208354,2.4713913359464232
"Cc1noc2ncc(C(=O)N3C[C@@H](C)OCC3(C)C)cc12
",2.17072,0.80708391987,3.45619337570166
"Cc1cc(C(=O)N2CCC(C)(O)CC2)c2ccccc2n1
",2.53022,0.8737951831659999,2.1642647416838
"O=C1c2ccccc2-c2ccc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc21
",4.1176,0.484432883316,2.232638435080359
"C#CCN(C(=O)N[C@H](C)c1ccco1)[C@H]1CCS(=O)(=O)C1
",1.1725,0.857335184985,3.5425860473914903
"O=C(NC1CCN(C(=O)c2ccco2)CC1)[C@@H]1CC(=O)N(CC2CC2)C1
",1.2589,0.8679781652249999,2.8121254917759497
"CC[NH2+][C@@H](Cc1ccnc(N)c1)C1(N(C)C)CCCC1
",1.0326,0.827693020364,4.14782903114596
"C[NH2+][C@H]1CC[C@H](Cc2ccc(O)cc2)C1
",1.2966,0.776875149756,3.8883342836572607
"C[C@H](CNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)[NH+](C)C1CC1
",0.5389,0.8059256412029999,3.885231831891435
"Cc1nc2sccc2c(=O)n1NC(=O)c1cccc2ncccc12
",2.6985200000000003,0.607756463106,2.403444175227476
"CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1C
",3.5067,0.557690894717,1.9089606320443175
"COc1ccc(Cl)cc1CNC(=O)C[NH+]1CCC(NC(N)=O)CC1
",-0.3196,0.582635654128,3.4076835502586755
"Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(C#N)c(Cl)c2)no1
",3.207,0.786468799066,2.7963683539187443
"COC[C@@H]([NH3+])C1CCC(C(C)C)CC1
",1.7057,0.742478264446,3.672865033129715
"CC(=O)Cc1c(C)n[nH]c1C
",1.15804,0.69943217742,2.498836941071765
"NNC(=O)c1ccc(C[NH+]2C[C@H]3CC[C@@H]2C3)nc1
",-0.7477,0.390679404474,5.463620228211704
"CC(C)CCO[C@@H]1CCCC[C@@H]1NC(=O)c1nccn2ccnc12
",2.833,0.87800374741,3.4053030362774437
"O=C(/C=C/c1ccc(Cl)nc1)N[C@H](CO)Cc1c[nH]c2ccccc12
",2.9493,0.465290736181,2.8418004609421548
"CS(=O)(=O)N[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)cn2)C1
",0.6871,0.832445224586,2.666606755974968
"CCOC(=O)C1CCC([NH+]2CCC(NC(=O)OC(C)(C)C)CC2)CC1
",1.6803,0.759197613943,3.559888025474301
"CCOc1ccc(-c2nc(C(=O)N3[C@@H](C)COC[C@@H]3C)cs2)cc1
",3.4582,0.832455611979,3.1080221883529893
"Oc1ccc(O[C@@H]2CCOC3(CCCCC3)C2)cc1
",3.6529,0.860323054796,3.3297166238247726
"O=C(CCn1ccc2ccccc21)Nc1ccc2c(c1)CCC(=O)N2
",3.5548,0.748379295115,2.174267674532807
"O=C(NCc1ccccc1CO)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
",3.6176,0.844068037553,2.8305382482060666
"Cc1cc(N(C)C)nc(-n2nc(C)cc2C)n1
",1.65356,0.794780306463,2.4450635718071108
"CC(=O)c1ccc(NC(=O)N2CCC[C@H]([C@@H](C)O)C2)cc1C
",2.82232,0.837992461695,2.9184689406447517
"C[C@H](Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(C(N)=O)cc1
",-0.2091,0.598585131472,3.3958548896445766
"CC(C)[C@H]([NH2+][C@H]1CCN(CC(F)(F)F)C1)C(=O)N1CCCC1
",0.8334,0.8274945244349999,4.162382017567828
"Cc1ccc(NNC(=O)C(=O)N2CCCCC2)cc1
",1.45062,0.6317740794110001,2.02635663583221
"CC1(C)CC(/C=C/c2cccc([N+](=O)[O-])c2)=Nc2ccccc2N1
",4.9749,0.613474525847,2.730727826614453
"C[C@H](Cc1ccc2ccccc2c1)NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",2.2334,0.872088216905,4.022652238913558
"Cc1nc(-c2ccccc2)sc1[C@H](C)Nc1ncnc2nc(N)ccc12
",4.21202,0.542606894155,2.971443329613788
"CC(C)NC(=O)CCO[C@H]1CCC[NH2+][C@H]1C
",0.032,0.718421832558,4.299034548316817
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)c1ccccc1
",4.6436,0.733770971771,2.1000164556630345
"CCCCC[C@H](C)NC(=O)N1CCC(NC(=O)c2ccccc2F)CC1
",3.6983,0.705705034802,2.481955110435708
"O=C(NCCc1ccc(F)cc1)NCCc1nc2ccccc2s1
",3.5198,0.702869899864,1.963091705088921
"C[C@H](C(=O)Nc1ccccc1SC(F)F)[NH+]1CCNC(=O)C1
",0.343,0.698045605605,4.308153795625836
"CCC(CC)[C@H](NC(=O)c1ccc2c(c1)[nH]c(=O)n2C)C(=O)OC
",1.5742,0.7919921420370001,2.94042155538275
"Cc1cc(Br)cnc1SCC1(CC(=O)[O-])CC1
",2.16482,0.784137667498,3.35245621394758
"CCS(=O)(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)C[NH+](Cc2cccs2)CC3)C1
",0.5017,0.748071775693,4.4401929358129655
"CCCCN1C[C@H](C(=O)N(Cc2ccccc2)c2ccccn2)CC1=O
",3.2634,0.756595522784,2.6560907142291725
"CN1C(=O)C[C@@H](NC(=O)/C=C/c2ccnc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
",3.4898,0.628064246344,3.41328083688372
"CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1
",2.5706,0.942010142753,2.551358686170632
"CCCCc1[nH]cc(CN2CCC[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2)[nH+]1
",1.68,0.7472738912479999,4.655694146286739
"COC[C@@H]1CCC[NH+]1Cc1cnc2c(C)cccn12
",0.83642,0.896851236926,4.6378425689405525
"N#CCC(=O)NC1CCCCCCCCCCC1
",3.68958,0.789923280019,2.4390007454319846
"CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(O)c1
",1.5832,0.7379522786630001,2.638418306870236
"COc1ccc(C#N)cc1CSc1nc([O-])c2c[nH]nc2n1
",1.5990799999999998,0.58009838783,3.276140939604339
"CCn1c(CC2CC[NH+](Cc3c(F)cccc3F)CC2)n[nH]c1=O
",0.9071,0.8648832018000001,3.712285745166488
"CCCCNC(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4ccc(C)cc4)n3)c(=O)n12
",3.99276,0.417473882463,2.6799863577805514
"CCS[C@H]1CCC[C@H]1NC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",4.2962,0.718950273299,3.4822185684434865
"Cc1ccc(O[C@H](C)C(=O)Nc2ccsc2C(=O)[O-])cc1
",1.82602,0.919938336743,2.81014616084755
"Cc1noc([C@H](C)Nc2cccc(C(F)(F)F)c2)n1
",3.56992,0.904186210749,2.7226037895918047
"Cc1cccc(C(=O)N[C@H](C(=O)NC[C@H](O)c2ccc(F)cc2)C(C)C)c1
",2.73832,0.6956939038079999,2.6666468675413366
"Cc1cccc(-n2ncc3c2NC(=O)C[C@@H]3C(F)(F)F)c1
",3.16882,0.8656340717059999,3.3027899274257986
"Fc1cc2c(c(CN3CCN(c4ccccc4)CC3)c1)OCOC2
",3.0144,0.8554263851039999,2.2175677985728988
"Cc1nn(C)c(C)c1CC(=O)N1CCSC(C)(C)C1
",1.93344,0.836030740281,2.816674282891034
"Fc1ccc(-c2csc(NCCc3nc(-c4ccco4)n[nH]3)n2)cc1
",3.9819,0.5276940030439999,2.4822595521849578
"CC(C)N1C[C@@H](c2cc(N(C)C)nc(CN(C)S(=O)(=O)c3cccnc3)[nH+]2)CC1=O
",0.9017,0.652872288944,4.013916878516836
"COc1ccc(O[C@@H]2CCO[C@]3(CCSC3)C2)c(C=O)c1
",2.9412,0.7929882352590001,4.130125679601452
"CC(=O)N[C@@H](CC(=O)Nc1cccc(C2=NN=CC2)c1)c1cccs1
",3.1327,0.824142122957,3.164623537865232
"COc1ccc(N2C(=O)/C(=C/NCC[N+](C)(C)C)C(=O)NC2=S)cc1
",0.6226,0.259682631665,2.7161007836879545
"Cc1c(Cl)cccc1NC(=O)N1CCC[C@H]1c1cc(C(C)C)no1
",5.128819999999998,0.804059273903,2.8504649219817075
"Cc1ccc(F)c(OC(F)(F)F)c1F
",3.17182,0.640118714706,2.323576739538291
"O=C(NC[C@@H]1CCC[C@H]1O)c1ccccc1[N-]S(=O)(=O)C(F)(F)F
",2.4322,0.837206764314,3.942745310524935
"COc1cccc(C[C@@H](C)Nc2nccn(CC(C)C)c2=O)c1
",2.951,0.845338770474,2.699126978508577
"CCn1c(N2CCOCC2)nn(C[NH+]2CCC(OC)CC2)c1=S
",-0.07821,0.7819396706399999,3.924947465281527
"O=C1CCCCN1CCC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1
",2.6425,0.835518377949,2.682668316380949
"Fc1cc(Cl)cnc1C[C@H](Br)c1ccccc1
",4.5528,0.7239613647200001,2.7285100373752997
"CC(=O)c1cccc(NC(=O)[C@H](Sc2nc(-c3ccccc3)cn2N)c2ccccc2)c1
",4.9386,0.23014535566,2.713937388566132
"O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",3.1579,0.5500677433919999,1.9622336541457148
"CC(C)CC[C@H](C)NS(=O)(=O)c1ccc(F)c(F)c1F
",3.2069,0.807884417735,2.7339744876125707
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1nc(-c2ccccc2)ns1
",1.9806,0.79953481595,3.0942160557325264
"O=C(NCc1cc(F)ccc1F)NCC1CCN(c2cc[nH+]cc2)CC1
",2.4947,0.858773177884,3.060059643309815
"Cc1cccc(OCCN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1
",4.04862,0.786671348883,3.469594616013804
"CCOc1ccc(CNc2cnn(-c3ccccc3S(C)(=O)=O)c2)cc1
",3.2866,0.678124980591,2.1929793855135564
"C[C@]1(CN[C@H](C[NH3+])c2ccc(F)c(Br)c2)CCCO1
",2.0299,0.871016291785,4.114914947882365
"C[C@@]1(C(=O)NC2CCCCCC2)Cc2ccccc2C(=O)N1C[C@@H]1CCCO1
",3.4616,0.7916270668080001,3.216226717864247
"CS(=O)(=O)[C@H]1CCC[C@H]([C@H]([NH3+])c2cccnc2)C1
",0.968,0.9009218637,4.117426183215248
"CCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@]12C(=O)Nc1ccccc12
",-0.5904,0.755176409059,4.686870913071783
"FCCCN1CCc2cc(Br)sc2C1
",3.2283,0.8073829624809999,2.820929047230601
"COc1cccc([C@H]2Nc3c(ccc([N+](=O)[O-])c3C)[C@H]3C=CC[C@H]32)c1
",4.73832,0.4773639725,3.4683457853826405
"CCCN(CC(=O)N(C)C)S(=O)(=O)c1sccc1Br
",1.9995,0.774775356377,2.5855938666014406
"Cc1cc(N2CCN(c3nc(C)nc4[nH]ccc34)CC2)n2ncnc2n1
",1.33904,0.590177674984,2.8070179510021216
"CN(C)C(=O)c1cccc(C(=O)[C@@H](C#N)c2ccc(F)cn2)c1
",2.41258,0.812836314904,2.856359327409676
"CC[NH2+][C@@H](C)CC(=O)N(C)CC(C)(C)O
",-0.4224,0.65853546392,4.361846716039065
"CC(C)CN1CCO[C@@H](CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1
",4.459,0.717953034693,2.680976554207
"COCCOc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)cc1
",1.8955,0.7865675686470001,3.8736608517142384
"Cc1ccc(O[C@H](C)CNc2cc(C(F)(F)F)nc3ncnn23)cc1
",3.33092,0.7499861810770001,3.021599581821276
"O=C(NC1CCC(O)CC1)[C@@H]1C[C@@H]1c1cccc(Br)c1
",2.9723,0.881555728091,2.9501865205498365
"CCCCn1c(SCC(=O)N2CCCC[C@H]2C)nc2ccccc2c1=O
",3.6897,0.5566174900649999,2.562309067659527
"CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
",3.9474,0.670269481273,2.0749292239643893
"Cc1ccc(NC(=O)[C@H](Sc2nnc(Cc3ccccc3)o2)c2ccccc2)cc1
",5.440919999999998,0.394723937607,2.517162767993213
"O=C(CCn1cncn1)N(Cc1ccccc1)Cc1ccco1
",2.4902,0.671668194956,2.196498822747589
"CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccc(F)cc1Br
",3.8468,0.6975353376219999,2.3122624419990667
"CCc1nc2c(s1)[C@@H](N[C@@H](c1nc(C3CC3)no1)C(C)C)CCC2
",4.3302,0.808043074046,3.825350695140319
"CSc1ccc(/C=C/C(=O)Nc2nonc2C)cc1
",2.75182,0.682403105885,2.4609233024988786
"CC1(C)S[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1C(=O)[O-]
",-0.1993,0.63114200767,4.511728146892014
"C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(CC)c(N)c1
",1.6787,0.474156323357,2.638811174003104
"Cc1nc(S[C@@H](C(=O)[O-])c2ccccc2)nc2ccccc12
",2.52152,0.54628318598,2.8742725819522708
"CCCCNS(=O)(=O)c1ccc(Br)cc1N
",2.1097,0.648790449624,2.0467202105898337
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1
",1.2782,0.7620832663770001,3.5237866588253737
"Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cccs2)cc1
",4.41902,0.657691415796,3.768956559901663
"CCOC(=O)c1nnc2ccccc2c1N(C)CC[C@@H]1CCCC[NH+]1C
",1.7,0.804013357436,4.210769521986103
"CCCc1noc(CCCC(=O)N2CCOc3ccccc3C2)n1
",2.766,0.810338300116,2.3460229138801285
"CCN(CC(C)(C)O)C(=O)N1[C@@H](C(=O)[O-])CS[C@@H]1C1CC1
",0.1026,0.798733782028,4.214077805288765
"CCOC(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2c2ccc(F)cc2F)o1
",3.1544,0.802413287545,3.00294264381046
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCCc3cccc(Cl)c3)C2)CC1
",1.2769,0.8364081554870001,3.5538864065368654
"Cc1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
",4.65212,0.63052291943,2.002287810827042
"COc1cc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C)cc1C
",4.12974,0.7056695594560001,2.119003924415983
"Cc1oc(S(N)(=O)=O)cc1C(=O)NCc1cccc(OCC(C)C)c1
",2.2002200000000003,0.7823442372589999,2.3543109646834304
"COc1cccc([C@@H]2C[C@@H]2C(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
",4.1456,0.723440599274,2.8573121879497165
"CCOc1ccc([C@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)cc2)cc1
",4.05462,0.223651881899,3.1933701799992846
"O=C(CCl)N(c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
",1.5846,0.804003865416,2.853250239295948
"NC(=O)c1cccc(NC(=O)C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c1
",1.5686,0.7398216082879999,3.2233585003252463
"O=C(c1cc2ccccc2[nH]1)N1CC[C@@H]([NH+]2CCCCCC2)[C@H](O)C1
",1.2022,0.777450473589,4.1465318775903794
"CCOCc1ccc(NC(=O)c2ccc(OC(C)C)nc2)cc1
",3.6576,0.824469874294,1.9450117256365582
"CCn1c(=O)c(C)nc2cc(C(=O)Nc3nccs3)ccc21
",2.43362,0.805124888805,2.191683406814549
"CN1C(=O)N=C(N)[C@]12CCOC2
",-0.4319,0.554866976829,4.4663225284213794
"COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2cccc(OC)c2OC)cc1
",3.3931,0.582439542814,2.9937185749382884
"CC(C)CNc1nnc([S@@](=O)CCc2ccccc2)s1
",2.9563,0.846076480976,3.037198623395817
"Cc1ncsc1C(=O)Nc1cnn(-c2ccccc2F)c1
",3.02862,0.7998437945829999,2.3244505435090925
"CSCC[C@H](C)NC(=O)NC1CC[NH+](Cc2ccc(F)cc2)CC1
",1.8138,0.704197124874,3.887558499343767
"Cc1ccccc1Cc1nc(Cn2c([N+](=O)[O-])cnc2C)no1
",2.43024,0.529442313198,2.6349229682401063
"CCOC(=O)/C(C#N)=C/c1c(-c2ccccc2)nc2ccccn12
",3.4713800000000004,0.410505912945,2.3833792922843333
"C=CC[NH+]1CCC(NC(=O)c2cncc(C)c2)CC1
",0.35312,0.784847556903,3.769310481986056
"Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCCO2
",2.3122,0.877501303526,2.1753997994944503
"Cc1nnc(S[C@H](C)C(=O)Nc2ccc(CC#N)cc2)n1N
",1.4857,0.644780414679,2.755149505029193
"Cc1ccc(C)c(OC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c1
",3.80344,0.5406154046,2.3232576138289183
"CCn1c(CNC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)n[nH]c1=S
",2.72405,0.487932903517,2.7561364097592485
"CC(C)N(C(=O)c1cc(C2CC2)nc2ccccc12)C(C)C
",4.3712,0.803538408473,2.2368995110329117
"O=C(/C=C/c1ccco1)Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1
",4.6928,0.347408768869,3.222644761000208
"Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(CC(=O)[O-])cc2n(C)c1=O
",0.109,0.690873689328,2.8632526856468217
"C[C@H]1CN(c2ccc(CNC(=O)c3ccc4[nH]cnc4c3)c[nH+]2)CCO1
",1.5321,0.752799020608,3.7405671757676338
"O=C(CSCc1csc(-c2ccco2)n1)NCc1ccccc1
",3.9527,0.680821503874,2.1561637548742847
"Cc1cc(C)c2sc(NC(=O)c3cccc(F)c3)nc2c1
",4.30454,0.7345450882250001,1.9935041158689373
"Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@@H](C)c1ccc(Cl)cc1
",4.21092,0.561653455412,2.5385355138081067
"Cc1ccc([C@@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]2[NH+](C)C)cc1
",2.4323200000000003,0.7366698196070001,3.7317215896591183
"Cc1ccc(C(=O)NNC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)o1
",3.03462,0.645228667277,2.7036391018321133
"C[C@@H](N1CCN(Cc2cccc3c2OCCCO3)CC1)C(F)(F)F
",2.9163,0.834560487439,3.0100605355428613
"COc1ccc(S(=O)(=O)N2CCC(OC)CC2)cc1C
",1.80312,0.8565061858849999,1.9790682429438853
"O=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1CCO
",2.8989,0.676444154894,2.2699990860192134
"O=Cc1cc(Cl)c2ccccc2c1OCc1nnsc1Cl
",4.3896,0.633604248183,2.665495158893707
"CC(C)OC(=O)COc1ccc(F)cc1F
",2.2952,0.745595931633,1.831882643505756
"C[C@H](Sc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",3.7141,0.504289240909,2.173367291090772
"C[C@H]1C(=O)N(Cc2cccc(C#N)c2)C(=O)[C@@H]1C
",1.69928,0.7473304200740001,3.0227089058392336
"COc1ncnc(N)c1C[NH+]1CCC(c2noc(C)n2)CC1
",-0.27868000000000004,0.827910557842,3.987417862681261
"CS(=O)(=O)O[C@@H]1C=CS(=O)(=O)C1
",-0.7267,0.589188897891,3.7431185777366256
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccccc1Cl
",3.0245,0.464978165533,2.0554202802636805
"COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",3.1071,0.735477315988,2.1505954706607153
"Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1
",2.7291,0.419166458032,2.5051484380047415
"OCCC[C@@H]1CCO[C@@]2(CCOC2)C1
",1.3446,0.755158703566,4.091089634065736
"O=C(CNc1cccc(Cl)c1Cl)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",3.6256,0.792326330484,2.8337062168635256
"CCOc1ccccc1NS(=O)(=O)N1C[C@H](C)O[C@H](C)C1
",1.8512,0.906375779154,2.9088619094604558
"Cn1ccc([C@H]([NH3+])Cc2nc3ccccc3n2C)n1
",0.8325,0.766218168707,3.4469007323925935
"C[C@H](CNC(=O)/C=C/c1ccc(C(N)=O)cc1)Oc1ccccc1
",2.3824,0.767733331014,2.4348322549998755
"CCCCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.725,0.856575060868,3.935417690436524
"CCC[NH2+][C@@H](Cc1ncnn1C(C)C)[C@H]1CSCCO1
",0.8755,0.824275202467,4.778250488161173
"CCOC(=O)C[C@@H](Br)C(F)(F)F
",2.2654,0.567251338393,3.1151246323271966
"Ic1ccc(OC[C@H]2CCC[NH2+]C2)cc1
",1.6434,0.849848473107,3.845687937975024
"CS[C@@H]1CC[C@H](NC(=O)NCCc2cc(F)ccc2F)C1
",3.0906,0.8658710086820001,3.153071485506852
"C[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H](C)O1
",2.7602,0.845695032546,2.7280680059078186
"O=C([O-])c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1
",-1.6919,0.703152700105,4.940575062663601
"CC[C@@H](CSC)N(C)C(=O)NC1CCC([NH+]2CCCCC2)CC1
",2.1494,0.778670293636,4.507196690047039
"Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3ccco3)C2)n1
",3.45982,0.70913713498,2.908386001678565
"C[C@H](CC(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F)c1cccc(F)c1
",3.932,0.864033943472,3.313837554379301
"CC[NH+](CC)[C@](C)(CC)[C@@H](O)Cc1ccc2c(c1)CCC2
",2.1721,0.7928099783210001,4.1469802118477235
"c1ccc(C[NH+]2CC[C@@H](C[NH2+]C3CCOCC3)C2)cc1
",-0.1662,0.793399620988,5.049339840387893
"C[C@H]([C@@H]1Cc2ccccc2O1)[NH+](C)CCC(=O)N(C)CCC#N
",0.6554800000000001,0.818188214369,4.342473318658706
"COCc1csc(NC(=O)CCCC2CCCC2)n1
",3.5885,0.810542926787,2.1592055868811606
"COC(=O)C[C@H](O)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.4055,0.7835087312260001,4.376389143707888
"C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1[nH+]ccn1C
",1.9404,0.6219677492819999,3.8827520131639432
"CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
",3.5192,0.645633638435,4.004536827035837
"Cc1cccc([C@H]2CCCN(C(=O)c3coc(CN4CCOCC4)c3)C2)c1
",3.44002,0.811997050004,2.82502026936887
"CC(=O)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O
",3.38522,0.7853255765539999,2.071268098107666
"O=C(Nc1c(-c2cccs2)nc2ccccn12)c1cccc(F)c1
",4.4542,0.574124101307,2.1894644523416678
"CC(C)S(=O)(=O)[C@H](C)C(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.5314,0.8086558590549999,3.1349079122630936
"C[C@H](C#N)C[NH2+][C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1
",1.54538,0.8283606281460001,4.449386039794256
"N#CCSc1ccccc1NC(=O)C[NH+]1C[C@H](O)C[C@@H]1C1CCCCC1
",1.83918,0.668654338232,4.406036862071608
"Cn1ncc2c1N=C(O)C[C@H]2c1ccc(C(F)(F)F)cc1
",3.5625,0.853052839383,3.3493153916167806
"COc1cc([C@@H](C)[NH2+][C@@H](C)c2c(C)noc2C)ccc1O
",2.3912400000000003,0.8873424957100001,3.9430544265622274
"C[C@@](O)(CNC(=O)C1(c2ccc(F)cc2F)CCCC1)c1cccs1
",3.862,0.818254438637,3.198731449953144
"Cn1cc(-c2nc(C(=O)NCCCc3nc(-c4ccncc4)cs3)cs2)cn1
",3.4247,0.462241065406,2.572853510891555
"CC[C@H](C#N)CNc1nc(Cl)nc(NC(C)C)n1
",2.30698,0.8245556386139999,3.4142365502864696
"CCc1nc(-c2ccccn2)cc(N2CCCC[C@@H]2C(=O)[O-])n1
",1.2098,0.8541266769399999,3.2289743124246613
"COc1ccc(CCNC(=O)/C(=N/O)c2ccccc2)cc1OC
",2.241,0.465090426549,2.027609953311286
"C[C@H](C#N)Oc1ccc(C[NH+]2CCC(NC(=O)c3ccsc3)CC2)cc1
",2.01628,0.821568998865,3.95924456038302
"C#CCN1CCC(C(=O)NNc2nc(-c3ccncc3)no2)CC1
",0.9199,0.6321038385800001,2.7034633534405668
"CCN(CCO)C(=O)Nc1ccc(N2CCOCC2)c(F)c1
",1.5084,0.8732590493529999,2.153532786467153
"CCn1nc(C)c(NC(=O)Nc2cccc(COC(C)C)c2)c1C
",4.08884,0.8067876939309999,2.1937481886054027
"C[C@@H](Oc1cccc(Br)c1)C(=O)c1ccccc1
",4.0993,0.765180111286,2.112429809128468
"Cc1c(CNc2cc3c(cc2Cl)OCO3)cnn1C
",2.7227200000000003,0.933893194214,2.3675181742937483
"CC(C)n1nccc1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
",2.3157,0.893834924091,2.7247673906522287
"Cc1cc(S(=O)(=O)N2CCCCC2)cc2c1N(C)C(=O)C2(C)C
",2.42362,0.833251867049,2.459994611683511
"COCCOC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](c1ccccc1)C3
",2.9892,0.50478053171,2.96014651301792
"CNC(=O)C1CCN(C(=O)c2nc(C(C)(C)C)n[nH]2)CC1
",0.7004,0.854142322944,2.6397132560597
"CCc1ccc([C@@H](CO)NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1
",1.0638,0.6090342258770001,3.3147714477196653
"CCOc1ccc2nc(NC3=NCN(CCc4cccs4)CN3)nc(C)c2c1
",3.22922,0.655956141214,2.8189604527302037
"C[C@@H](CCO)CNC(=O)[C@H]1CCCN1C(=O)c1ccccc1O
",1.1315,0.742253188562,2.8736456448933665
"CC[NH2+]C[C@](CC)(c1ccccc1)[C@@H](C)CC
",2.9638,0.7396414816419999,4.073409595740449
"COC1CCN(C(=O)COc2ccc(Br)cc2)CC1
",2.4653,0.8517426550489999,1.8962309948065688
"CCc1n[nH]c(C(=O)NC[C@H](CC)C(=O)[O-])n1
",-1.127,0.686992616039,3.6995094520910183
"C[C@H]1CCC[C@H](NS(=O)(=O)c2ccc(F)c(N)c2)C1
",2.2649,0.838959218082,2.884929852426298
"C=CC[NH+](CC(=O)[O-])Cc1nnc(-c2ccc(C)cc2)o1
",-0.63418,0.714411214314,4.161581111168998
"CC(C)(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1
",3.6319,0.7915366203859999,2.3109376807941846
"C[C@@H]1CC(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)C[C@@H](C)O1
",1.1634,0.884219494311,3.9966581612036687
"CC[C@H](COC)NC(=O)[C@H]1CCCN(C(=O)NCC(C)C)C1
",1.6052,0.756475269369,2.976168171413981
"CCc1ccc(CNC(=O)NN[C@]2(C)CCS(=O)(=O)C2)s1
",1.1915,0.716161288302,3.5000522616433054
"C[C@@]1(c2nc([C@@H]3CSCCO3)no2)CC[NH2+]C1
",0.0989,0.834568905949,5.235569549913935
"CCO[C@H](C)/C(N)=N/OCc1ncoc1C(C)C
",2.0118,0.459832708446,3.8318082928296398
"O=C([O-])C[C@H]1CSCCN1C(=O)c1ccc(Br)nc1
",0.5417,0.7633835961040001,3.525770592092643
"O=C(Nc1cccc(Oc2cnccn2)c1)c1csc2cncn12
",3.2304,0.608472273249,2.7408646566444044
"CN1CCN(S(=O)(=O)N2CCN(Cc3ccc(-n4cccn4)cc3)CC2)CC1
",0.4821,0.7403066981749999,2.307000707055824
"COCC[NH2+]CC(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-]
",-3.438,0.489862417179,4.804595876011919
"CSc1ccc(C(=O)O[C@H](C)c2cc3ccccc3o2)cc1[N+](=O)[O-]
",4.9809,0.265430582747,2.8305740873157816
"COc1ccc(CS(=O)(=O)CC(=O)NC(C)(C)C)c(Cl)c1
",2.1781,0.89884897037,2.2615392847678333
"CCO[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2C(N)=O)C12CCC2
",2.4533,0.618031135834,3.800237108669867
"Cc1nnc(CN(C)C(=O)Nc2cccc(C#N)c2)n1C
",1.6591,0.935880850181,2.3477600660555105
"COc1ccc2c(c1)[C@@H]([NH2+][C@@H]1CCc3ccccc31)CC2
",2.9334,0.910604293209,3.7640197001680793
"O=C1N=C([O-])[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]12
",1.4633,0.849030077105,3.6541222874870134
"Cc1cc(NC(=O)NNC(=O)Nc2ccc(Cl)cc2Cl)no1
",3.1480200000000003,0.619089593236,2.256360431587765
"Cn1cnnc1[C@@H]1CCC[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1
",1.199,0.668755839493,4.415763236946341
"CNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1
",2.06448,0.5915519745000001,2.422831838183331
"O=C(CCc1nc[nH]n1)Nc1cc(C2CCCCCC2)[nH]n1
",2.5369,0.7376272129279999,2.9938263157666403
"C[C@@H](NC[C@@](C)(O)c1ccc(F)cc1F)c1ccc(Cl)s1
",4.238,0.824121603871,3.251424467048058
"CC(C)(C)c1ccc(C2(C(=O)[C@@H](C#N)c3ccc(F)cn3)CC2)cc1
",4.42628,0.794314865487,3.1720554383177215
"CNc1ncc(C(=O)N2CCC[C@](CO)(CC=C(C)C)C2)cn1
",2.0893,0.816262012227,3.3361798631239616
"O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1sccc1OC(F)F
",2.4593,0.847678538263,4.421396012866072
"C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2F)CC1
",0.9817,0.786931074356,3.0369762267678087
"CCn1c(=O)n(CC(=O)NC[C@H]2C(=O)N=C(C)C=C2C)c2ccccc21
",1.5027,0.89141495672,3.256622944998405
"O=C(c1ccc(F)c(F)c1)N1CCN=C1SCc1ccc(F)cc1
",3.8491,0.815692179295,2.2879705867954474
"O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1
",1.1196,0.667317034365,2.7524329080128176
"Cc1cncc(NC(=O)C(=O)N(C)Cc2cccc(C(F)(F)F)c2)c1
",3.00592,0.85592208043,2.342775896810126
"Cc1cc2c(NCc3ccc(OC(C)C)nc3)ncnc2s1
",3.79402,0.7526145671209999,2.472681598945
"CC[C@H]1C[C@H](C)CC[C@@H]1[NH2+]Cc1cccnc1
",2.3598,0.850466872196,4.339170682862947
"Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1
",4.6962199999999985,0.538917535244,1.772970322330952
"COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
",3.29752,0.480871342065,2.3744690821047243
"C[C@@H](CC[NH+](C)C)NC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
",0.9797,0.744593860922,4.775922637165096
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1
",2.6381,0.889395408935,2.2351024103364705
"COc1ccc([C@@H]([NH3+])[C@](C)(C(N)=O)C(=O)[O-])cc1OC
",-1.7717,0.632992111636,3.918705875890852
"Cc1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
",4.53642,0.514360136703,2.3281389488510094
"O=C(Cc1cc(F)ccc1F)NCC(=O)Nc1cccc2ccccc12
",3.4154,0.722678881331,1.8944338553680264
"CCc1nn(C)c(CC)c1CNC(=O)Nc1cc(C2CCC2)nn1C
",2.8676,0.839356003586,2.8538545806582487
"O=C(OC[C@H]1CC(=O)N(C2CC2)C1)[C@@H]1Cc2ccccc2S1
",2.2575,0.8010524230949999,3.3923000395458502
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1Nc1ncnc2cc(F)c(F)cc12
",3.3997,0.909043268864,3.7006315952859232
"C[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cc(F)cc2F)C1
",3.3645,0.75203705603,3.014910047344502
"N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1
",4.41478,0.813136964067,3.0967743483248067
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1csc2c1CCCC2
",4.36222,0.768282243995,2.2731435062011247
"O=C(CNC(=O)C(=O)Nc1ccccc1C[NH+]1CCCC1)NC1CC1
",-0.8014,0.532348440614,3.298501073663098
"CC[C@@H]1CC[C@@H](C#N)[C@H]([NH+](C)CCOCC2CC2)C1
",1.64618,0.7167212904770001,4.903424247060891
"Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1
",3.26332,0.7423704854819999,2.5007166360717346
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1cc(Br)ccc1O
",1.4729,0.798768939783,4.679388952446017
"Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2C)ccc1Br
",4.29896,0.376421321645,3.2897226203638343
"COc1cccc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)c1
",4.1534,0.797081607963,1.7491044986259645
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",3.3162199999999995,0.683785311013,3.2310542542741736
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",2.3682,0.912671176865,2.6732736371471404
"Cc1cc(N)cc(C)c1S(=O)(=O)N1CCC[C@@H]1C(C)C
",2.6947400000000004,0.8684732972120001,2.8654937574573864
"N#Cc1ccc(Cl)c(NC(=O)CN2C(=O)CCc3ccccc32)c1
",3.12958,0.920853314543,2.0737420800081185
"Cc1cc(C)c(NNC(=O)N[C@@H](C)c2c(C)noc2C)c(C)c1
",3.604,0.733970757992,3.0687688984837624
"[N-]=[N+]=NC1=Nc2ccccc2N2NNN=C12
",1.1832,0.389638177848,3.7871946291944862
"Cc1cc(OC(F)F)c(C(=O)NC[C@H](C)Cn2cc[nH+]c2)s1
",2.33962,0.847996171228,4.159444586996407
"C[C@H](c1cccnc1)N(C)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
",4.4602,0.702346724613,2.9532428914342663
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",2.6119,0.561551825083,3.0872448864098683
"CC[C@](C)(NC(=O)c1cc(C)c(Br)s1)C(N)=S
",3.00362,0.8232563078470001,3.3255346877249483
"CON(C)c1nc(C[NH+](C)C)nc2scc(-c3ccccc3)c12
",2.0004,0.730981090438,3.4778192996010526
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",2.6768,0.808907593301,5.531591489615925
"COc1ccc(Cl)cc1C[C@H](O)[C@@H](C)OC
",2.2869,0.8654500321240001,2.8975603736542688
"C[C@@H](c1ccco1)N(C(=O)NCC(=O)N1CCc2ccccc2C1)C1CC1
",3.0995,0.8719739416519999,2.972328733057081
"C[NH+](C)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2Br)C1
",0.9321,0.845678216984,4.068424712182765
"Cc1c(Cl)cccc1-n1ccnc1S[C@H]1CCOC1=O
",3.24172,0.8035459111419999,3.0245427529504716
"CC(C)N(C[C@H]1CCCCO1)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
",3.0495,0.769560442421,3.1282161861504734
"Cc1cscc1[C@@H](O)[C@@H]1CCOC2(CCCC2)C1
",3.82932,0.853830632227,4.321366861434357
"C[C@@H](NC(=O)Cc1cccc(O)c1)c1ccc(-n2cncn2)cc1
",2.3928,0.756007304048,2.53561212908998
"CC(C)(NC(=O)COCC1CC1)c1ccc([N+](=O)[O-])cc1
",2.3727,0.6180521847079999,2.310084915978728
"Cc1nc(CC(=O)N2CCC[C@@H]2c2nc3c(C)cccc3[nH]2)cs1
",3.54244,0.774341377843,2.875651593972922
"Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1
",4.1681599999999985,0.426412488938,2.211697999194445
"C[C@H]1CCCc2sc3[nH]c(=S)nc(N)c3c21
",3.37589,0.6921306373,3.667513084729229
"CNC(=O)c1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1
",3.7554,0.652481163911,2.7425909574623635
"CC[C@@H]1CCCCN1C(=O)C1=CC(c2cc(OC)ccc2OC)=NS(=O)(=O)N1C
",2.3581,0.7288806062309999,3.2435924155175067
"CC(C)(C)C1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1
",4.1508,0.7491833805320001,2.4365175324701593
"C[C@H](NC(=O)c1ccccc1-n1cnnn1)c1ccc(N2CCCC2=O)cc1
",2.2801,0.738785410409,2.703922581393988
"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)N[C@H](C)C(C)(C)C[NH+](C)C)CC1
",-0.4601,0.591608306885,3.9478535679049314
"c1ccc(-n2cc(CNc3cnc4ccccc4n3)nn2)cc1
",2.8226,0.623347492234,2.185401980331692
"O=C([O-])c1cc2c(nc1SC[C@@H](O)CO)CCC2
",-0.6209,0.72042795589,3.5856508046035813
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1cnc2ccccc2c1
",2.334,0.8512753578479999,2.5113175136326937
"Cn1c(CN2CC[NH+](C)CC2)nnc1C1CCN(c2cc[nH+]cc2)CC1
",-0.6565,0.8236704811650001,4.249931108896859
"CC[C@](C)(NC(=O)NC[C@@H](C)[NH+](C)C)C(=O)[O-]
",-2.2628,0.523266949886,4.882614794994435
"COCc1cc(C(=O)NC[C@H](c2ccc(C)o2)[NH+]2CCCC2)no1
",0.8722200000000001,0.7973406181199999,4.197714470227103
"C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2cccc(F)c2Cl)C1=O
",3.3179800000000004,0.8410228963040001,2.8220800596043616
"COC(=O)c1cccnc1N[C@](C)(C(=O)[O-])C(F)(F)F
",0.35100000000000003,0.822952181758,3.4737185704528084
"CC(=O)N[C@@H](C)C(=O)Nc1nc(-c2cccnc2)cs1
",1.6682,0.904151485497,2.5099180421349736
"COc1ccc(-c2ccc([C@H](C)N3CCOCC3)cc2)c(C(=O)[O-])c1
",2.1189,0.8374566511310001,2.8440825844524475
"CC[NH+](Cc1ccccn1)Cc1cc(C=O)ccc1OC
",1.5077,0.791779259277,3.683706691351528
"COc1ccc(OCCSC2=N[C@H]3CCCC[C@@H]3N2)cc1
",3.0776,0.8388183707060001,3.1407842162971122
"O=C(Nc1nnc(C2CC2)s1)C1CCN(c2nc3ccccc3o2)CC1
",3.4118,0.74326262987,2.429181918613459
"Cc1cc(C)c(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c(C)c1
",3.14716,0.930648050667,2.5192545890310782
"CCOc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2)c1
",4.2676,0.622595908195,1.67004686090198
"C[C@H]1CCC[NH+](C(C)(C)CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1
",-1.5443,0.6927626645300001,4.470533113340932
"Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)no1
",3.28142,0.902409605836,2.7275743342778083
"CO[C@@H]1CN[C@@H](O[C@@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21
",1.7738,0.7898324696610001,4.5086837590731434
"CN[C@@H](c1cccnc1)c1cccc(C(F)(F)F)c1F
",3.5483,0.851155753542,2.794429215961147
"Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H]1CCc2c(F)ccc(Br)c21
",2.95,0.86455848957,4.420614325260137
"CC(C)CN1N[C@H](C)c2cc(C(=O)NCCCc3[nH]nc(N)c3C#N)sc21
",2.32928,0.541526682262,3.8389754942958416
"COc1cccc(NC(=O)CNC(=O)c2ccco2)c1
",1.6567,0.875699288534,1.737576524136376
"CCC(C)(C)NC(=O)C[NH2+]C1(c2nc(C)cs2)CCCC1
",2.08902,0.8485940134540001,3.7672987928459634
"COc1ccc(C(=O)Nc2cc(C)nn2-c2ccccc2C(F)(F)F)cc1
",4.46042,0.700825287499,2.052791192607252
"CCn1nc(C)c([C@H](C)[NH+](C)C2CCC([NH3+])CC2)c1C
",0.64864,0.850916453102,5.128314455772509
"COC1CCN(c2ccc(C(F)(F)F)cc2C(N)=[NH2+])CC1
",0.785,0.651195998688,2.818061434197352
"C/C=C(\C)C(=O)N(C)c1ccccc1C(=O)c1ccccc1
",3.8466,0.614068637741,2.2577359675272355
"C[C@H](c1cccc(Cl)c1)N(C)[C@H](C[NH3+])CC(N)=O
",0.8187,0.8160316779189999,3.705020817142216
"COc1ccc(-c2nc3cccc(C)n3c2NCc2ccc3c(c2)OCO3)cc1
",4.65912,0.515859662714,2.3465099893945283
"C[NH+](Cc1c[nH]cn1)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",0.2379,0.8083864673700001,5.365251010921198
"N#Cc1ccc(NCc2cc(Cl)c3c(c2)OCCO3)nc1
",2.98998,0.934122493179,2.3918607704952226
"CC(=O)OC1CC[NH+](Cc2ccc(F)c(C(F)(F)F)c2)CC1
",1.9549,0.685472045959,3.635162587955988
"C[NH+](C)C1([C@H](O)c2ccc(F)cc2)CCCC1
",1.3164,0.824456977249,3.87542169858643
"Cc1ccc(C)c(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(O)c3)n2)c1
",3.3039400000000003,0.271832714813,2.459403698508817
"CC(C)SCc1n[nH]c(CO)n1
",0.9386,0.7469082350380001,3.1707303725966485
"C=CCNC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Cl
",3.6938,0.622455996199,2.1785375502496103
"COCC[C@@H](O)[C@H]1CCOC2(CCSCC2)C1
",2.0762,0.843340974816,4.441775534491064
"Cc1cc(C)n(Cc2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)[NH+](C)C4)cc2)n1
",1.29734,0.91406809299,4.753000611849769
"Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
",4.46352,0.7435782356749999,2.3239485001974067
"Oc1ccc2c(c1)[C@H]1CCC[C@]1(N1CCOCC1)O2
",2.0806,0.8437386305500001,3.5419319445649284
"N#CC1(NC(=O)CNc2ccc(C(F)(F)F)cc2)CCCCC1
",3.4599800000000003,0.871727049244,2.347507801819986
"C#CC[C@@H](C)OC(=O)c1cn(C)nc1-c1ccccc1OC
",2.6643,0.626437035896,2.9574168442473514
"O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H](Cn2nnc(-c3cccnc3)n2)C1
",2.0587,0.657305896229,2.9363879938909108
"Cc1csc2nc(CSc3nnc(C4CC4)s3)cc(=O)n12
",3.08562,0.676890013617,2.8048705435090935
"CC(=O)N1CCN(C(=O)CCNc2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1
",2.5361,0.810440369544,2.4830093626477385
"[NH3+]C[C@H](Cc1ccn(C2CCCC2)n1)c1ccccc1F
",2.7055,0.8989842317129999,3.4006672462065084
"COc1ccc(C[NH2+][C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(O)c1
",2.99772,0.690045402391,3.516688725065072
"CC1=C(C)[C@@H](c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)s2)N=N1
",5.55984,0.696913158015,4.3793526581261615
"Cn1c(=O)oc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccn3)ccc21
",-0.5583,0.517441241648,4.136821425242694
"CC[C@@](C)([NH3+])C(=O)Nc1cccc(OCC[NH+](C)C)c1
",-0.441,0.658137054552,4.140975276567207
"CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1
",-1.8649,0.5235805701699999,3.995289333570754
"O=C1[C@@H](Nc2c(F)cc(F)cc2F)CCN1C1CC1
",2.2791,0.915292507626,2.8874901801243484
"CCS(=O)(=O)N1CCC(c2ncc3c(n2)CCN(C(C)=O)C3)CC1
",0.9103,0.81948432721,2.6388934239670565
"Nn1c(SCC(=O)Nc2nccs2)nnc1-c1cc(-c2ccccc2)[nH]n1
",2.2363,0.336409569706,2.543181463298586
"CCOC1CCN(C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)CC1
",2.4005,0.8671070591590001,3.676880337493402
"C=C(C)COc1cccc(NC(=O)CNc2c(C)cccc2C)c1
",4.30894,0.71539161147,2.0350357890646453
"O=C(C1CC1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1
",3.3574,0.851034341538,2.8242484061280937
"O=S(=O)(Cc1coc(-c2cccc(Cl)c2)n1)Cc1cc2c(cc1Br)OCCO2
",4.6437,0.501474391479,2.6693183138934327
"CC(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1
",3.5419,0.351287048584,1.8714668922424664
"Cc1csc(=O)n1CCCC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-0.01468,0.787547930562,3.8350325642140506
"CC[C@@H](Oc1ccccc1)C(=O)[O-]
",0.5939,0.6922237337,2.763081282466647
"C[NH+](C)[C@@H](CNC(=O)Cn1ccccc1=O)c1ccsc1
",-0.0882,0.8076733569050001,3.749343562277213
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCCc2c[nH]c3c(C)cccc23)C1
",3.39782,0.709494277325,3.669631265398012
"CCCC(=O)N1CCCC[C@@H]1C(=O)NN=C(c1ccccc1)c1ccccc1
",3.7364,0.5980670223969999,2.6018849745563823
"CCCOc1ccc([C@H](C)[C@H]([NH2+]C)C(C)C)cc1
",2.7967,0.7860049781309999,3.60025176298209
"Cc1cccnc1[C@@H](NC(=O)c1cc2c(cc1O)OCO2)C(C)C
",2.95142,0.8933217394830001,2.8923113054489864
"CCCN(C(=O)CSc1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.2044,0.753950511173,2.6875078386787785
"Cc1ccc(N2CC[C@H](NC3CC[NH+](Cc4cccnc4)CC3)C2=O)cc1
",1.3324200000000002,0.8499103551080001,3.8216243589501753
"Nc1ccc2c(c1)CC[C@H]2NS(=O)(=O)c1cccc(F)c1
",2.3737,0.8557645208050001,2.59218997687956
"C[NH+](CC(=O)NC1(C#N)CCCC1)Cc1ccc2c(c1)OCO2
",0.38258,0.841582218108,3.8675211655715143
"CCc1nn(C)c(Cl)c1C(=O)NC[C@H](c1cccc(OC)c1)[NH+](C)C
",1.2601,0.7853168705879999,3.7013531758742806
"O=C(NC[C@](O)(Cc1ccccc1)c1cccs1)c1ccccc1Cl
",4.2618,0.652094516436,2.69879084555754
"O=C(NCc1ccccn1)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
",5.7149,0.386776296032,2.2868597078076327
"CS(=O)(=O)[C@@H]1CCC[C@H](NC(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)C1
",3.2063,0.837693557588,3.8711684143862986
"C[C@@H](CC(N)=S)NC(=O)NC1CCCC1
",1.2929,0.643666534329,2.7275044824062014
"Cc1ccc2n1CC[NH2+][C@@H]2C
",0.43452,0.567057569769,4.708055268258772
"Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)o2)s1
",3.23232,0.7111664152220001,2.1767519629559864
"COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(C(F)(F)F)c3)sc2c1
",3.115,0.653061506036,2.9784143445981477
"Cc1ccc(N2C[C@@H](C(=O)NCCn3cccc3)CCC2=O)cc1C
",2.66434,0.906949711689,2.753292768634463
"Cc1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)o1
",5.14332,0.576136377946,2.049253539775973
"O=C(CCC1CC1)Nc1cccc(C[NH+]2CCC(O)CC2)c1
",1.3549,0.751104943899,3.3411475330109326
"CCN(CC(C)(C)O)C(=O)C[C@H]1CCCC[NH2+]1
",0.1118,0.739161700803,4.403201090887004
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCn1ccc(C(F)(F)F)n1
",-0.226,0.843982062841,4.648348353687736
"O=C(Nc1ccc(F)nc1)c1scnc1C1CC1
",2.8069,0.8606749402030001,2.6389846567611457
"Cn1cc(C[NH+]2CCc3onc(-c4ccccc4F)c3C2)c(-c2ccccc2)n1
",3.0224,0.5774189079850001,3.799236227734701
"C[C@@H]1CCC[C@H](/C([O-])=N/S(=O)(=O)Cc2ccccc2)C1
",2.1015,0.633044488643,3.5189617085197633
"CCN1C/C(=C\c2ccccc2C)C(=O)/C(=C/c2ccccc2C)C1
",4.67504,0.727777763513,2.4317474441939773
"C[NH+]1CCCC[C@H]1CCSc1nnnn1-c1ccccc1
",1.2117,0.8539734654009999,4.0558809904906585
"CCO[C@H]1C[C@H]([O-])C12CCN(C(=O)c1c(C)nn(C)c1C)CC2
",0.79704,0.839190101145,4.280637108669867
"Cc1ccc(NC(=O)[C@H](C)Cc2cccc(C(F)(F)F)c2)cc1C(N)=O
",3.93002,0.8153701744399999,2.5153714614819207
"Cc1nn(C(C)C)c(C)c1CN(C)C(=O)C[C@@H]1C(=O)NCC[NH+]1CC(C)C
",0.46864,0.739449581358,4.500490006834476
"c1ccc2c(c1)SC[C@@H]2c1nc(C[NH2+]C2CC2)no1
",1.533,0.927071896582,4.218031959498822
"NC(=O)[C@H](NCc1cscn1)c1ccc(F)cc1
",1.5984,0.870076511083,2.7529610308479255
"Cc1n[nH]c(SCCNc2ccc3cc[nH]c3n2)n1
",2.19362,0.492017862809,3.0918382292388036
"CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(C(=O)Nc2cnccc2C)C1
",3.04472,0.873506124195,2.9272504368727272
"CN(Cc1cccs1)C(=O)CCCC[C@H]1CCSS1
",4.4206,0.52504889825,3.133162923534785
"O=C(C[NH+]1CCC[C@H](CN2CCOCC2)C1)N1CCC[C@H](C(F)(F)F)C1
",0.4144,0.7868862736929999,4.437159124025871
"O=C(N[C@H](Cc1ccc(F)cc1)C(=O)[O-])c1ccn(C2CCCC2)n1
",1.2283,0.863953093765,3.0257421727514715
"COc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2cccc(C)c2C)cc1
",4.47814,0.7138389819650001,2.7320709907993375
"COC(=O)c1c(NC(=O)c2cc(C)no2)c(C)nn1C
",1.06384,0.854124123476,2.491177333852976
"C[C@H]1C[C@@H]([NH2+]CC(=O)N2CCc3sccc3C2)c2ccsc2S1
",2.8833,0.900819331762,4.543046125662597
"O=C1N[C@@]2(CCc3ccccc32)C(=O)N1Cc1nnc(-c2ccco2)o1
",2.2231,0.728845458592,3.4427415017477223
"Cn1cc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)c(C(F)(F)F)n1
",3.3994,0.74323516293,2.413906269530329
"C[C@H]([NH2+]CC1(CO)COC1)c1ccc(-c2cccs2)cc1
",2.0484,0.8617695857969999,3.7133305375053753
"CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
",3.952,0.57245247711,2.0676822744964323
"CC[C@@H]([NH2+][C@@H]1CCO[C@]2(CCOC2)C1)c1ccccc1
",2.0392,0.917424850892,4.925625790418093
"CCC[C@@H](C)NC(=O)[C@H](C)N1CCO[C@H](c2ccc(F)c(F)c2)C1
",3.0314,0.855861052516,3.2543102745000647
"COC(=O)C1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1
",3.25532,0.6025535973780001,2.2328051347294107
"CCNc1cc[nH+]cc1S(=O)(=O)[N-]c1ccc(C)[nH+]c1C
",1.75754,0.9192210896100002,5.185505424145697
"CC[C@@H](C)NC(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1
",3.4492,0.8046352946809999,2.7269860391594647
"COC(=O)c1ccc(C(=O)Nc2ccc(N)cc2N)cc1
",1.8899,0.59296749172,1.748670410883097
"Cc1cccc(OC[C@H](O)CN2CCO[C@H]3CCCC[C@@H]32)c1
",2.37812,0.9073006225,3.1875782971023976
"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccccc1Br)CC2
",5.3157,0.5134402746310001,2.695321384812789
"NC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)OCC(F)(F)F)cc1
",2.6359,0.773892531331,2.933738225684385
"COc1ccc(S(=O)(=O)N(C)C(=O)/C=C/c2ccc(C)o2)cc1
",2.45712,0.784144224017,2.3393024103364706
"O=C(NC1CC[NH+](Cc2cccc(O)c2)CC1)[C@H]1CCOc2ccccc2C1
",1.6971,0.7614600665510001,3.7574926043249857
"O=C(NCc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
",3.0529,0.7827904487389999,2.0031375866296504
"Cc1ncc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cn1
",1.43432,0.859189511581,3.4743094617358685
"Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)Cn3cnc(=[NH2+])c4[n-]cnc43)C[C@@H]1O2
",0.59072,0.7106383210259999,5.3927791263812574
"Cc1ccc(NC(=O)c2nnc(COCC(=O)N3CCC4(CC3)OCCO4)s2)cc1
",1.98092,0.748437505821,3.0858264405275757
"C[C@@H]1C[C@H](Nc2cc(Cl)nc(N)n2)C(=O)N1c1ccccc1
",2.3181,0.849893134822,3.28206841955294
"CCOc1ccc(N2C(=O)CN(Cc3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",2.7531,0.7195467884129999,3.0918271841537037
"Cc1ccc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3c(C)cccc3C)c2n1
",4.19146,0.467160300689,2.256121742395937
"CC(=O)c1ccc(OC(=O)c2ccc(F)cc2Br)cc1
",4.01,0.465706999713,1.81439467651032
"Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1
",3.82162,0.752685216121,2.437193633466224
"CN(C(=O)OC(C)(C)C)C1CC[NH+](Cc2cnn(-c3ccc(F)cc3)c2)CC1
",2.4256,0.873840841029,3.479709911526568
"CCOc1ccc([C@@H](C)NC(=O)Cc2ccc(F)c(F)c2)cc1
",3.7834,0.8533593500480001,2.2269450073547308
"O=C(Cc1nc(-c2ccccc2)cs1)[C@H]1CSCCS1
",3.7703,0.8319048508310001,3.1736710175493883
"CC[C@H]([NH2+]Cc1ccc(C(N)=O)o1)c1cc(C)ccc1OC
",1.91022,0.8243637782529999,3.6588902364289395
"Cc1cccc(C)c1NC(=S)N(C)Cc1cn(C)c2ccccc12
",4.62394,0.6729436984370001,2.2376091530141284
"CCC(=O)N1N=C(c2ccccc2C)C[C@H]1c1ccco1
",3.67572,0.838399076221,2.7509374605822985
"COc1ccc(CCC[NH+](C)[C@H]2CCN(c3sccc3C#N)C2=O)cc1
",1.88118,0.814748362953,4.162938544855127
"CCC[C@H](C)NC(=O)c1cc(C)c(C#CCO)s1
",2.31872,0.8220032296940001,3.265463865828071
"Cc1ccc(C(C)(C)CN(C)Cc2nnc(-c3ccccc3)o2)cc1
",4.4546199999999985,0.6382351450930001,2.233183847227563
"COc1ccc(C(=O)N2CC3(CCCC3)c3ccccc32)cc1OCCO
",3.5385,0.857533540238,2.754594713230752
"CC[C@H](NC(=O)N(CC)CCC(F)(F)F)c1ccncc1
",3.5166,0.85367084384,2.932224424145049
"Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1
",3.21536,0.686781141867,2.3789535872041405
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NCc1cccc(-n2cccn2)c1
",3.4483,0.8650566489679999,3.135109076311388
"Nc1ccc2oc(COc3cc(Cl)ccc3Cl)nc2c1
",4.2958,0.702731924544,2.178231584865122
"Cc1c(C(=O)NCc2cccnc2N2CC[NH+](C)CC2)cnc2cc(=O)[nH]n12
",-1.00928,0.564298929958,3.5951967754318943
"CNS(=O)(=O)c1cc(C(=O)NCC(C)(C)SC)ccc1F
",1.6052,0.8358711579000001,2.554005298753846
"COC(=O)CN(C)C[C@H]1CCC[NH+]1C
",-1.2317,0.610070714198,4.837624185344465
"C[NH+]1CC2(CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)C[C@H]1C(=O)[O-]
",-1.269,0.7408379073549999,4.80406945138021
"Cn1c(C(C)(C)C)nc2cc(NC(=O)C3CC4(C3)NC(=O)NC4=O)ccc21
",1.7975,0.707016778559,3.255105745086148
"CCC[NH+]1CCC(N(C)Cc2cccc(F)c2Cl)CC1
",2.3682,0.87765075624,3.7424957404463832
"Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(-c4nc(C)no4)cn3)C2)cn1
",2.15214,0.7600232494370001,2.856942642224835
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1
",4.3456,0.7894001689319999,2.4035271042482207
"CN(C)c1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)[NH+]2CCCC2)cc1
",2.805,0.7708864259389999,5.069319317125621
"CCc1nn(C)cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1
",1.3159999999999998,0.910359322481,2.2236025879559875
"COCc1nc(C(=O)NCC2CCC(C)(C)CC2)cs1
",3.2357,0.892933202662,2.4881504107760524
"COc1ccc(NC(=O)Oc2ccccc2F)c(Cl)c1
",4.0986,0.8923950772310001,1.8059677184683596
"CCc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1
",2.8,0.86521586634,1.8082928283406048
"COC(=O)CCCc1csc(NC(=O)[C@@H]2CC=CCC2)n1
",2.9336,0.642045252553,2.8852936144284502
"Cn1c(C[NH+]2CCCC2)nnc1C1CCN(c2cc(C3CC3)ncn2)CC1
",1.0452,0.8662213583859999,3.761641249082421
"COc1ccc(NC(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)cc2)cc1F
",3.5812,0.8158168308149999,3.0452649299114007
"Cc1cccc(C[C@@H](O)CNc2ccc(Br)cc2)c1
",3.77302,0.8527136852249999,2.2977699631618265
"CCCCOC(=O)Nc1cc(C)ccc1OC
",3.3522199999999995,0.783801775439,1.6949762381417024
"C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+]C[C@@H]1CCCC[C@@H]1C
",1.2706,0.7494106295559999,5.556397858031137
"Cc1cc(-n2c(C)cc(C(=O)OCc3ncc(-c4ccc(F)cc4)o3)c2C)no1
",4.54166,0.441165176794,2.5180249590446766
"CCN(CC)S(=O)(=O)N1CCC[C@H](c2cc(Cc3cccc(C)c3)cc(C)n2)C1
",4.05524,0.6602805331930001,3.0180979069705
"[NH3+][C@H]1CCCC[C@H]1Nc1ncc(Cl)cn1
",1.095,0.805785422512,3.8957049455535024
"[NH3+]CCc1cc(-c2cc(F)cc(F)c2)[nH]n1
",1.1393,0.816922920246,3.3051053984252547
"COCCn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21
",3.04934,0.861167832991,2.605379652820833
"C[NH+]1CCN(c2ccc(Nc3nc(Cl)c4cc[nH]c4n3)cc2)CC1
",1.6896,0.638443984886,3.4780725842097984
"O=C(CCc1cccc(Cl)c1)Nc1n[nH]c(-c2ccco2)n1
",3.2894,0.7432570765979999,2.282010857186757
"Cc1cc(=O)n(C)cc1NC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
",0.82776,0.748250587953,2.8125046298418006
"COc1ccc(CNC(=O)[C@H]2CCCN2C(=O)OCC(F)(F)F)cc1Br
",3.2372,0.7533593192910001,2.7053277933190985
"O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
",4.0822,0.418731389016,2.024450955815114
"COC(=O)c1cc(CNC(=O)C(=O)Nc2ccccc2C(C)(C)C)oc1C
",2.92702,0.629588021958,2.2938319681604664
"CN1CCO[C@H](CNC(=O)N(CCC(=O)[O-])C2CC2)C1
",-1.369,0.687627413051,3.5067962089681384
"C=CCN(C(C)C)S(=O)(=O)c1cc(N)c(C)cc1Cl
",2.81572,0.667325265504,2.6031795557694157
"C[C@H](Oc1ccccc1)C(=O)N1CCC(C(=O)NCC(F)(F)F)CC1
",2.371,0.879840443264,2.4962359124471725
"C[C@@H]1CCC[C@H](NC(=O)OCCO)C1
",1.2836,0.7311889179150001,2.9011502519903694
"Cc1ccc(C)c2sc(OC3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12
",5.25014,0.5806878256520001,2.3086158719279304
"C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1Cl
",3.3357,0.866912708166,2.3963708852779817
"Cc1csc(CS[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1
",4.73072,0.8009583985,2.760150536200886
"Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)no1
",2.2420400000000003,0.81173415439,2.4101929198269807
"Cc1ccc(C(=O)NCC(=O)Nc2ccn(C)n2)cc1
",1.09702,0.8861725228659999,1.8765237624244049
"CC[NH+](CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccccc1
",-0.1237,0.707297172669,3.914346193392003
"Cc1ccc(C(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1C
",3.86054,0.361252933443,2.8380207128908665
"Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(N)=O
",2.17322,0.668604183215,2.3600976869331625
"CC[NH2+]Cc1cccc2c1ccn2C[C@H]1CN(C)CCO1
",1.0552,0.904480047411,3.791732567770192
"O=C(N[C@@H](c1ccccc1)c1ccncc1)c1ccncc1F
",3.1351,0.794625582713,2.493170283617648
"COc1cc(CNC(=O)NCCOc2cccc(C)c2)ccn1
",2.2768200000000003,0.7704470149339999,2.01631389884796
"O=S(=O)(NCCc1ccccc1F)N1CCOCC1
",0.5348,0.876787206766,2.094774584550158
"C[C@H](CCCO)NC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1
",3.8896,0.688649083063,2.68319368156566
"CNC(=O)CN(CCC#N)CCC(F)(F)F
",0.90048,0.7576637524969999,2.635244079743938
"C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",1.0049,0.32925783725900004,3.0618836165297716
"CC[C@@H](NC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(F)cc1
",2.76134,0.795155713694,2.7638582629690784
"C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)CC/N=C(\O)c1ncccc1O
",3.0608,0.549542801566,3.6666153104782016
"CCNC(=O)c1cccc(NC(=O)C(=O)N2CCC[C@H](C)C2)c1
",1.6333,0.838934695471,2.4623923631239624
"N#Cc1ccnc(N2CC[NH+](Cn3nnn(C[C@@H]4CCCO4)c3=S)CC2)c1
",-0.38263,0.725375328348,4.311161262552901
"Cc1n[nH]c(=O)nc1N/N=C/c1c(Cl)cccc1Cl
",2.22612,0.673812694517,2.6259720204475934
"Cc1cc(Br)ccc1C(=O)NCC(=O)OCc1ccccc1
",3.2307200000000003,0.818312667053,1.7596811735639282
"CCCCCOCCCC#N
",2.49698,0.528470648071,2.0992866886545496
"CCCc1cc(NC(=O)N[C@H]2CCCn3c(C)nnc32)n(C)n1
",1.92912,0.906635140073,3.2516764533606484
"COc1cccc(-c2nsc(NC(=O)[C@@H]3CC(=O)N(C)[C@H]3c3cccc(Cl)c3)n2)c1
",4.0252,0.621431742809,3.246432512123788
"CC(=O)Nc1ccc(CNC(=O)CNCc2sc(C)nc2C)cc1
",2.12434,0.719780646147,2.157915237973944
"N#C/C(=C\c1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1
",4.9992800000000015,0.277926204951,2.7164431336603485
"Cc1occc1C(=O)NCC(=O)N[C@@H](c1ccccc1)C(C)(C)C
",3.22142,0.8713766005329999,2.6370932175667203
"C[C@@H]1CN(C(=O)c2ccc(-n3cccc3)nc2)c2ccccc2O1
",3.3,0.7153128512379999,2.8285415891950905
"O=S(=O)(NCc1ccc(Cn2cncn2)cc1)c1ccccc1
",1.8049,0.7537023477079999,1.9328203699887592
"Cc1ccc(N2C[C@H](C(=O)NC[C@@H](CO)Cc3ccsc3)CC2=O)cc1
",2.37682,0.784477516312,3.0907859461025287
"CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCc1ccco1
",2.7421,0.7621976145199999,2.3250108912304697
"Cc1ccc(C(=O)NNC(=O)Nc2cccc3cccnc23)o1
",2.60272,0.632086561422,2.175297115631176
"C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(C(C)C)cc2)C1=O
",1.9695,0.34998785156499995,2.251404537241825
"Cc1cc(=O)n2nc(COC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)sc2n1
",2.37422,0.58604386581,2.903479846351253
"CCn1cc[nH+]c1CN(C)[C@H](C)C(=O)N(C)C
",0.2306,0.7560837173430001,4.319486575836836
"CN(C[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)c1cc(-c2ccc(F)cc2)n[nH]1
",3.0789,0.850910157276,2.9853515771204826
"Cc1cc(C)n(-c2cccc([N-]S(=O)(=O)c3ccccc3C#N)c2)n1
",3.75492,0.6946915889659999,3.1364771702425767
"Cc1cc(CCCC(=O)N(C)[C@@H]2CCC[NH+](C)C2)c(C)s1
",1.82314,0.8876587213539999,4.330035914765495
"C[C@@H](Cc1ccccc1)C(=O)NC[C@@](C)(O)c1ccc(F)cc1
",3.0282,0.851226904963,2.761569683354905
"CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)CC1
",1.3215,0.750524318313,2.3321922616509743
"C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)cc1OC
",3.87572,0.307106528839,3.190293778726989
"O=C(N[C@H]1CC[NH+]2CCCC[C@H]12)N(Cc1cccs1)C[C@H]1CCCO1
",1.6484,0.8415382595800001,4.6955444230535415
"CCOc1ccccc1C[S@@](=O)[C@H](C)C(=O)N(C)c1ccccc1
",3.3855,0.757606312737,3.0389444379646613
"COc1ccccc1-c1noc([C@@H](C)NC(=O)Nc2ccccc2)n1
",3.6279,0.7221853093880001,2.4218177686344635
"COc1c(C)cnc(COc2ccc([N+](=O)[O-])cc2Cl)c1C
",3.84764,0.597643786963,2.2556610494944493
"C#Cc1cccc(NC(=O)COc2ccc(OC)cc2)c1
",2.694,0.853441474277,1.786802081970631
"CC[C@H]([C@H](N)c1ccccc1)[NH+]1CCC(CC)(CC)C1
",2.56,0.819336862175,4.554027706460925
"c1ccc(-c2cnc(C[NH+]3CCCN(c4nc5ccccc5[nH]4)CC3)o2)cc1
",2.5131,0.575439388492,3.716689187010594
"C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1
",-0.8229,0.350848004224,3.565246439629433
"Cc1ccc2cc(COC(=O)c3ccccc3C)c(=O)[nH]c2c1
",3.5019400000000003,0.736394758281,1.996199891317028
"C=CCN(C(=O)c1ccc2ccccc2n1)c1nc2c(s1)CCCC2
",4.4029,0.627849314133,2.513813301508572
"Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)Nc1cnn(Cc3ccc(F)cc3)c1)O2
",3.10722,0.657678923257,2.9019105815587825
"C#CCC[C@H]([NH3+])c1c(F)cccc1F
",1.6612,0.717893337208,3.7672630088382166
"Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2)cc1C
",4.42274,0.806231122885,2.1047227124646426
"C[C@H](CNC(=O)N1CCC[C@@H]1c1ccc[nH]1)Oc1ccc(F)cc1
",3.4678,0.8622036833490001,3.1491792904580453
"S=C(NCCc1ccccc1)Nc1cccc(Cl)c1
",3.8691,0.8092252302740001,1.6132391533147263
"CN(CC(=O)NC[C@H](O)c1ccc(Cl)cc1)C(=O)c1cccs1
",2.3233,0.839005331615,2.5518817862008842
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)N1CCCC[C@H]([NH+]2CCCC2)C1
",0.4825,0.780666468884,4.599272993939741
"C[C@@H]1CCCCN1C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
",3.77,0.810858222216,2.702426804874936
"CCCC(=O)/N=c1/[nH]c2ccc(NC(=O)COc3ccccc3)cc2s1
",3.4743,0.6824842156029999,2.4701876433098136
"COCCNC(=O)Nc1nc(-c2ccc(C)cc2)cs1
",2.88642,0.8259555955589999,1.8948955524764592
"O=[N+]([O-])c1ccc(NCc2nnc3ccccn23)c([N+](=O)[O-])c1
",2.1578,0.5658270076640001,2.3430439149856674
"COc1cccc([C@H](C)CC(=O)Nc2cccc(CS(N)(=O)=O)c2)c1
",2.616,0.788406140616,2.515100795390316
"Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2cn3cc(Cl)ccc3n2)n1
",5.16902,0.213589811859,2.763411770294752
"O=C(Nc1ccccc1-n1ccnc1)C1CCC1
",2.6109,0.894836302896,1.9631840650451693
"O=C(NC[C@@H]1CC=CCC1)N1CCC[C@H](CO)C1
",1.7566,0.7575669644130001,3.190296926609672
"Cc1nc(Nc2ncccn2)cc([C@H]2CCCN2S(C)(=O)=O)n1
",1.4151200000000002,0.911208423531,3.1319988202245543
"C[NH+](C)CCn1c2c(c(SCC(=O)Nc3cc(Cl)ccc3Cl)nc1=O)CCC2
",1.9141,0.5111131048499999,3.1828465979171003
"CC(C)COC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccco1
",1.4333,0.85185597683,3.217105103508578
"Cc1nc(-c2cccc(NC(=O)NNc3cnccn3)c2)oc1C
",2.89704,0.632120299017,2.503158556498379
"COc1ccc([C@]2(CCN3C(=O)CCC3=O)CCOC(C)(C)C2)cc1
",3.0611,0.76080163699,3.059830790612484
"COc1ccc2[nH]cc(C(=O)Nc3ccccc3OC)c(=O)c2c1
",2.7976,0.768318258538,1.8671350664334567
"CC[C@H](Sc1ccc(O)cc1)C(=O)Nc1ccc(OC)cc1
",3.9102,0.766844526884,2.3014512420018978
"Cc1cc2c(cc1C)O[C@H](C(=O)N(C)[C@H](C)CC#N)C2
",2.3675200000000003,0.8491313192309999,3.3909477891058417
"CC1CC[NH+](CCCNC(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1
",2.1391,0.6573449243230001,3.1284314762865955
"Cc1ncccc1NCc1ccccc1Br
",3.76462,0.896236751027,1.9426190439102042
"CC[C@H]1CCC[C@H](O[C@@H]2CC[C@]([NH2+]C(C)C)(C(=O)[O-])C2)C1
",0.9848,0.806062017223,4.892025695401406
"Cc1cncc(/C=C/C(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c1
",3.25952,0.7481003304100001,3.369852985009567
"O=C(CN1CCN(C(=O)/C=C/c2ccc(Br)s2)CC1)NC1CC1
",1.9466,0.7763098907089999,2.3460346842164377
"CCOC(=O)N1CCN(C(=O)COc2ccc(OC)cc2[N+](=O)[O-])CC1
",1.2829,0.556176327049,2.069269874079046
"Cc1ccc(NC(=O)CN(C)C(=O)[C@H](NC(=O)c2cccc(C)c2)C(C)C)cc1
",3.1549400000000003,0.745422770195,2.4089520235993
"CNC(=O)c1[nH]cnc1Nc1scc(-c2ccc(Cl)cc2)[n+]1-c1ccccc1
",4.1715,0.415289851272,3.0333032711583887
"C[C@@H]1C[C@H](NC(=O)Nc2ccccn2)CC[NH+]1Cc1ccccc1
",1.8391,0.808640143766,4.027181363411153
"CN(C(=O)C[NH+](CCC(F)(F)F)C1CCCC1)C1(C#N)CCCCC1
",2.45118,0.7906545728000001,4.3591034709756
"CC(=O)Nc1ccc(Cl)c(NCc2cn3c(C)cccc3[nH+]2)c1
",3.2857199999999995,0.7582010728990001,3.248518471198685
"COc1ccc(O[C@@H](C)C(=O)N(CC(F)F)C2CC2)cc1
",2.7186,0.7731230433600002,2.699558027383917
"N#Cc1ccc(NC(=O)N[C@H]2C[C@H]2c2c(F)cccc2F)cc1
",3.5140800000000003,0.889576775709,2.9491514511063848
"Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N(C)CC[NH+](C)C)c12
",1.55382,0.7595650034039999,3.1260775663867366
"C[C@@H]1CCCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1
",3.92039,0.663840804162,2.5605513104796582
"C#CCOc1ccc(C[NH+]2CCCC[C@H]2[C@H](O)CC)cc1
",1.4069,0.784260847382,4.558234377655502
"Cc1ccc(NC(=[NH2+])Nc2ccc(C)cn2)nc1
",0.73254,0.545071979785,2.8218027563086565
"CC1CC[NH+]([C@H](CNC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c2cccs2)CC1
",1.1368,0.7383117510780001,4.211928396037034
"O[C@@H](CN1CCCC[C@H]1c1nc2ccccc2s1)C[NH+]1CCOCC1
",1.0993,0.847377652923,4.205145322753141
"O=C(/C=C/c1cncc(F)c1)Nc1ccc(F)cc1OCC(F)(F)F
",3.9528,0.628181747383,2.4462619385177806
"N#Cc1c2ccccc2cn1CCCCC(=O)[O-]
",1.43318,0.751083471169,3.072228095675173
"COc1ccc(NC(=S)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
",2.0419,0.437104306142,3.1918239495658733
"Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)cc1
",2.62552,0.633321343266,2.292425189013537
"C[C@H](NC(=O)N(C)Cc1ccccc1N1CCCC1)C(C)(C)C[NH+](C)C
",1.9874,0.7837641899109999,3.6419537954859447
"C[C@H]1OCC[C@@H]1C(=O)N1CC[NH+](CC2CC2)CC1
",-0.4515,0.767359237807,4.8736584302643875
"COc1ccc(C2=C[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)N=N2)cc1
",2.4481,0.814770567608,3.1613242907956973
"Cn1nc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)ccc1=O
",-0.5806,0.631586906966,2.4898933148274867
"C[S@@](=O)c1nncn1Cc1csc(C2CCCC2)n1
",2.1779,0.870100252017,3.473725441017302
"COC(=O)CCN(CC(C)C)C(=O)c1ccc(Cl)nc1Cl
",3.0497,0.586196737374,2.3869416973552458
"Cc1cccc(NC(=O)NC[C@H](c2cccnc2)c2c[nH]c3ccccc23)c1
",4.82492,0.450450972234,2.617739696257445
"COc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1C
",2.64344,0.8225948566,2.590709648141996
"CNC(=O)CC1CCN(C(=O)c2ccc(F)cc2)CC1
",1.814,0.922829573618,1.8567682679189108
"O=C(NC[C@@H]1CCOC1)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-1.3804,0.678570357307,3.921360213568362
"Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C
",3.17952,0.441194792105,2.4800891408401906
"CCC[C@H](NC(=O)c1ccc(C(C)=O)s1)c1ccccc1
",4.2219,0.7794712504719999,2.4640004071272785
"CC1(C)CN(CCOC(c2ccccc2)c2ccccc2)CC[S@]1=O
",3.6355,0.7699043523219999,3.1588773840190782
"COC(=O)CCC(=O)Nc1nc(C(C)C)cs1
",2.1582,0.82238563698,2.134813404583032
"[NH3+]C1(CC(=O)N[C@H](c2cccs2)C2CCCC2)CCC1
",2.6503,0.858205241569,3.5506164371609987
"Cn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3cccs3)nc2n(C)c1=O
",3.8105,0.321632754711,2.4900505826373465
"Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(-c2c[nH+]c3n2CCC3)c1
",4.2713199999999985,0.643013300106,4.023762753496924
"C=C(C)[C@H]([NH2+]C)C1(c2ccccc2)CC1
",1.8561,0.722391695845,3.863851574338661
"Cc1cc(C)n(CC(=O)N/N=C2/C[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)n1
",2.42824,0.871506005473,4.585179386208909
"O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1cccc(F)c1
",3.0579,0.644272986399,2.175101126286533
"COC(=O)[C@@H]1CCCCN1Cc1cnn(C)c1C
",1.25602,0.7676250679150001,2.719587727680503
"CCOc1ccc(C(C)=O)cc1CS(C)(=O)=O
",1.8325,0.7591457656589999,1.99258350491748
"COC(=O)c1cc(CN2CCC([NH+]3CCC[C@@H]3C)CC2)c[nH]1
",0.8329,0.823293324088,4.4873527867985965
"CCN(CC)C(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1
",4.3018,0.610334489235,3.6026629283679106
"CCOCc1ccccc1NC(=O)NCc1cn(C)nc1CC
",2.8407,0.8192749878229999,2.3746450984176217
"CC(=O)c1c(C)[nH]c(C(=O)CN2C[C@@H](C)S[C@H](C)C2)c1C
",2.8426400000000003,0.862926918851,3.449379094000053
"Cc1ccccc1CNC(=O)[C@@]1(C)CCCN(C(=O)Cc2ccccc2)C1
",3.48262,0.863491460554,2.568520940849288
"C[C@@H](Sc1nccn1-c1ccc(Br)cc1)c1nc(N)nc(N(C)C)n1
",3.3213,0.622698177228,3.1149998016014946
"COc1ccc(NC2=[NH+][C@@H](C(C)C)CS2)c(C)c1
",1.62352,0.879118122958,3.873570496911273
"Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1
",3.93962,0.83763824035,3.7222403178909462
"CN(CCCOc1ccc(Cl)cc1)S(N)(=O)=O
",1.2442,0.805443248537,2.1117023677937325
"Cc1sc(NC(=O)[C@H](C)CCOc2ccccc2)c(C(N)=O)c1C
",3.50754,0.786517492847,2.5964023084758114
"CCCCC[C@@H](C)[NH2+][C@H]1CC[C@H]([NH3+])C1
",0.6816,0.602943028963,5.432646490844465
"N#CCOc1cccc(CC(=O)Nc2ccc(Sc3nncs3)c(Cl)c2)c1
",4.42628,0.586361221273,2.52600998550666
"CNC(=O)c1cccc(C(=O)O[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
",3.3241,0.850087047746,2.958474697091168
"CC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
",3.0904,0.8014862446950001,2.1133671690178133
"Cc1c([C@H]2C[C@@H]2C[NH2+]C2CC2)cnn1C
",0.55782,0.7819915052449999,4.719548262701472
"CC(C)c1ocnc1CN(C)[C@@H]1CC[NH+](Cc2ccccc2)[C@@H](C)C1
",2.8658,0.869728192984,4.661741885057613
"CCOc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1C
",3.51692,0.657031921018,2.3908779615395304
"O=C1C[C@@H](c2ccco2)Cc2nccc(-c3ccccc3)c21
",4.2543,0.679179037724,2.8046995642007904
"C=CCn1c(C)cc(C(=O)CSc2nccs2)c1C
",3.72244,0.44908051924,2.5571200610862004
"C[C@@H](OC(=O)C1(c2ccccc2)CCC1)[C@@H]1CCOC1
",3.0765,0.7819910766670001,3.2279913788494317
"C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H]4CC=CCC4)C3)cc2N1
",3.8628,0.765220289568,4.460473700635261
"CSc1cccc(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)c1
",4.2809,0.79433818816,2.7654071418777018
"O=[S@](CCn1cccn1)Cc1nc(Cc2cccc(Br)c2)no1
",2.5683,0.613567894663,3.242371202102147
"CC(C)(C)c1nc(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)no1
",3.1472,0.7984709588969999,3.0466744617358668
"Fc1cccc([C@@H](N[C@@H]2CC[NH+](C3CC3)C2)c2ccccn2)c1
",1.7193,0.887087286755,4.3836953981650195
"C[C@H](CC(=O)N[C@H]1CCCCC[C@@H]1C(N)=O)Cc1ccc(Cl)cc1
",3.4591,0.754471874822,3.0967468677575525
"C[C@@H]1CN(C(=O)[C@@H](C#N)c2ccccc2)C[C@H]1C
",2.40818,0.799154717577,3.3275058755229403
"Cc1ocnc1CNC(=O)N[C@H](C)c1ccc2c(c1)OCO2
",2.27212,0.90649114369,3.0319934610731485
"COc1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1O
",2.8887,0.75338355475,1.8029099212655633
"C[C@@H](Sc1ccccc1)C(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C
",3.6829,0.787734068518,2.9328572544172453
"CS[C@@H]1CCC[C@@H]1N(C)C(=O)CCc1cccc([N+](=O)[O-])c1
",3.2699,0.585557269719,3.300598688437941
"CN(Cc1[nH+]ccn1C)C(=O)C(C)(C)c1cccc(C#N)c1
",1.64708,0.8683014552230001,3.624097203340602
"Cc1ccccc1OCCSCC(=O)N1CCCC1
",2.72942,0.7461990469550001,1.9205583141538884
"Cc1n[nH]c(C[NH+]2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)n1
",-0.56088,0.8246798498710001,4.947572567018377
"C=CCn1c(CNc2ccccc2)nnc1SC1CCCC1
",4.1109,0.7515381522399999,2.3896504577784725
"O=C(CNC(=O)c1ccc(F)cc1)NNC(=O)CN1CCCc2ccccc21
",1.1557,0.6835196806810001,2.077788121585741
"CCN(CC(C)(C)O)C(=O)[C@@H]1Cc2ccccc2CN1
",1.3203,0.881618141814,3.0796927124646416
"CC(C)[NH+](C)Cc1ccccc1CNC(=O)Nc1ccccc1N(C)C
",2.4974,0.7138822845810001,3.319869098844558
"COc1ccc(C2(CNC(=O)Cc3ccccc3)CCCCC2)cc1OC
",4.2646,0.7628161753939999,2.082130695565832
"Cc1cc(F)cc(C#CCCl)c1
",2.7244200000000003,0.425570865325,2.6391597432260188
"C[NH2+][C@@H](C)c1cc(F)ccc1OCC[C@@H]1CCCO1
",2.0278,0.860626390996,3.704619398777383
"Cc1cccc([C@H](O)CNC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)c1
",3.41372,0.789759508767,2.368760946081828
"CCOc1ccc(F)c(C(=O)NC[C@@H]2C[C@@H]2c2ccccc2)c1F
",3.897,0.843175140384,2.8929934553213155
"C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CC1
",3.9227,0.790993376291,2.3447485686990284
"CCOC(=O)NC(C)(C)c1ccc(Br)cc1
",3.4303,0.904965350495,2.053131301824182
"CC[C@@H](C)N(CC(=O)Nc1ccon1)C(=O)CC(C)C
",2.2863,0.833159985176,2.9840496355415667
"CC[C@@H](CSC)N(C)C(=O)Cc1c(C)noc1C
",2.43394,0.7961116185870001,3.271411766142044
"CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1cnn(C)c1)c1ccc(C)cc1
",1.66282,0.787828567822,2.9766170911278493
"NC(=O)COc1coc(C[NH+]2CCc3ccccc3C2)cc1=O
",-0.3549,0.8177108785580001,3.978798088648437
"CCNC(=O)N1CCN(Cc2ccco2)C[C@H]1C(=O)NCc1ccccc1
",1.8117,0.8186728693109999,2.640814831573948
"C[C@@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)C(=O)Nc1cccc(N2CCCC2)c1
",0.9786,0.595119780127,3.856750784846073
"Cc1nc(C[C@@]2([NH3+])C[C@@H](C)CC(C)(C)C2)sc1C
",3.12934,0.866801391992,4.290597740219138
"CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(C)cc1)c(=O)n2C
",2.50602,0.621414185599,2.3225878061366103
"O=C1CN(C(=O)NCc2ccc(Cn3cncn3)cc2)CCN1
",-0.0322,0.852992691976,2.3171441357752123
"CCn1cc(C(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)cn1
",3.0128,0.7112233824199999,2.4212156373060956
"O=C(NCC1CCN(c2ncccn2)CC1)c1cc(=O)c2ccccc2o1
",2.2294,0.765657626409,2.297987110815626
"CN(C)c1nc(Cl)nc(NCCC(=O)NC2CC2)n1
",0.6716,0.813168120712,2.3997977600925644
"O=C(NCCc1c[nH]c2ccccc12)C1CN(C(=O)c2cccs2)C1
",2.6603,0.73779040544,2.1739435438689494
"CNC(=O)c1ccc(Cl)c(NC(=O)CCn2cc(C)cn2)c1
",2.23332,0.888909091801,2.086245677489405
"O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c[nH]c2ccccc12
",4.339,0.432020890697,2.3446520794106203
"O=C(NCc1nc(C2CC2)cs1)N[C@H]1CCCC[C@@H]1OC1CCCC1
",4.0901,0.770162079175,3.4022726573585564
"O=C(CC[C@@H]1CCCc2cccnc21)c1ccccc1
",4.1646,0.746549222928,2.5717622822169246
"Cc1nnc([C@H]2CCCN(C(=O)NC(c3ccccc3)c3ccccc3)C2)s1
",4.5251199999999985,0.678766485695,2.7059481390341795
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",2.95332,0.915978995917,2.1192165143972588
"CC[C@H](C)C[C@@H](C)NC(=O)N(C)[C@@H](C)CC
",3.2510000000000003,0.7313383834999999,3.3543185946729777
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",4.5586,0.698494206785,2.592978125196405
"C[C@@H](NC(=O)c1cccc(Oc2cnccn2)c1)c1ccncc1
",3.1549,0.7703427294149999,2.581356094689598
"C[C@@H](CC[NH+](C)C)NC(=O)CCN1c2ccccc2CC[C@H]1C
",1.2571,0.803317366811,3.812360789124136
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",3.03504,0.86413331751,2.996543122734522
"Cc1cscc1CNc1ccc(C#N)c(C(F)(F)F)c1
",4.5591,0.8613150240549999,2.6273627883984307
"CC[C@H](NC(=O)C[NH2+]C[C@H]1CCCO1)c1ccccc1
",0.9963,0.791980162882,3.687661405374632
"Cc1ccn2c(=O)c(C(=O)Nc3ccccc3SC(F)F)cnc2c1
",3.56992,0.704275555642,2.4103729944184025
"O=S(=O)(Cc1ccccc1Cl)NCCc1csc(-c2ccc(F)cc2)n1
",4.2647,0.6068017131769999,2.207676890711061
"C[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCN(c4cccc[nH+]4)CC3)ccc2c1
",2.9386,0.603240635059,3.5400429770870083
"N#C[C@H](c1ccccc1)N1CC[NH+](CCc2ccc3c(c2)CCO3)CC1
",1.6293799999999998,0.900529174215,3.887078814129274
"CC(=O)NCCNC(=O)c1ccc(Cl)o1
",0.7989,0.764186679612,2.170141749197912
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",2.7058,0.740680032031,2.3301614647966016
"CNC(=O)COc1ccccc1CN1CCO[C@@H](c2cccc(OC)c2)C1
",2.3935,0.8113308112530001,2.597534949917144
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",4.08672,0.535913661023,2.254602670365625
"CC1CCN(C(=O)Nc2nccnc2C(=O)[O-])CC1
",0.1039,0.837619415738,2.7434056924359838
"Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc([N+](=O)[O-])cc1
",3.75154,0.382345767444,2.4867258878579293
"CC(=O)Nc1ccc(C[NH+]2CCC[C@H](C(=O)c3ccc(F)cc3)C2)cc1
",2.4619,0.8093353192730001,3.701023368139951
"O=C(Nc1ccc(Cl)cc1)N(Cc1ccco1)Cc1ccco1
",4.7603,0.700954828036,2.0539824825031094
"COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3c[nH]c(=O)cn3)C2)cc1OC
",1.5222,0.8074721636869999,2.8087925955104165
"CCN[C@@]1(C(=O)OC)CC[C@@H](OC(C)(C)C)C1
",1.8753,0.770689539865,3.5650990883754736
"Cc1cccc(N2CCN(Cc3nnc([S-])n3-c3ccccc3)CC2)c1C
",3.11214,0.643915384539,2.5822981511871337
"Cc1ccc(-c2nsc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccn4)C3)n2)s1
",2.95722,0.705863002462,3.0742100978461373
"CCS(=O)(=O)N1CCc2c(cccc2NCC(=O)N2CCN(S(C)(=O)=O)CC2)C1
",-0.0899,0.6773218902120001,2.560989152290457
"COc1cccc(C(=O)N2CCN(C(=O)c3sc(OC)nc3C)CC2)c1
",2.06692,0.8216582433319999,2.213939289252913
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)NCC[NH+]1CCC(C)CC1
",1.1782,0.796146366851,3.5314335032907174
"Cn1ncc2c(=O)n(CC[NH2+]C[C@H]3CCOC3)nnc21
",-1.8751,0.687305187094,4.130886505568092
"C[C@H](Sc1cccc(C[NH2+]C2CC2)c1)[C@@H](C)O
",1.7738,0.7627550910680001,4.3932793175080445
"CN(C(=O)c1cc2ccccc2s1)[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1
",3.188,0.718066854373,4.086270932998706
"C[NH+](C)C[C@@H](O)C[NH2+]Cc1c[nH]nc1C(C)(C)C
",-1.724,0.518752607391,5.592878112295889
"COc1ccc(N[C@H](C)C(=O)Nc2cc(C)no2)cn1
",1.82572,0.8714697165399999,2.821886723453653
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)NCCC2=CCCCC2)C1
",1.8794,0.648766402544,4.579720707816682
"COc1ccc(OC)c(CCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1
",2.0752,0.849954819329,2.610923769599484
"CC[NH+]1CC[C@@H](N(C)CC(=O)N(C)OC)[C@H](C)C1
",-0.7488,0.689293108134,5.0980148370614025
"COC(=O)[C@H](NC(=O)c1ccc2c(c1)CCC2)c1ccc(F)c(F)c1
",3.0976,0.8557590364450001,2.572303757645452
"COC(=O)c1cccc(NC(=O)NCC(C)C)c1C
",2.55912,0.819487401591,1.8076616132077736
"C[C@H]1CN(c2ccc(C(=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C
",1.0505,0.608782961237,3.546184255489297
"Cc1noc([C@H](NC(=O)NC[C@@H]2CCCO2)C(C)C)n1
",1.55332,0.862869115203,3.229715554673609
"COc1ccc2c(c1)[C@H](NC[C@@H](OC)c1ccc(F)cc1)CCCO2
",4.0253,0.8273592585930001,2.9901518196346366
"OC[C@@H]1CCCO[C@H]1c1cccc2cccnc12
",2.6948,0.877587912526,3.078558063150925
"O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)N1CCCCCC1
",5.166,0.466443960654,2.3391575869952863
"CC1(C)CCN(C(=O)c2ccc(OC3CCCC3)cc2)C1
",3.8801,0.8166959654279999,2.108406697355246
"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@@H](C)c2ccc3c(c2)OCCO3)C1
",4.3181,0.763855130537,3.2018664887977586
"O=C(COCc1cc(-c2cccs2)on1)Nc1cc(Cl)cc(Cl)c1
",4.8652,0.631362238036,2.3852073859298173
"CC[C@@](C)([NH2+][C@H]1CC[C@H](C)[C@H](C)C1)C(=O)[O-]
",0.2931,0.767986252829,5.2814893604729285
"CN(Cc1ccc(Br)cc1)C(=O)c1cccc(Br)c1
",4.4838,0.732281024772,1.7293551844533999
"CC[C@@H](C)n1ccc(C[C@@H]([NH2+]C)[C@@H]2C[NH+](C)CCN2C)n1
",-1.2129,0.7291167092659999,5.65330155747037
"Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2C2=c3ccccc3=[NH+]C2)c1
",0.79442,0.307561441622,3.3294366699028632
"CCCOCCC(=O)Nc1[nH]ncc1N
",0.7471,0.6166154007119999,2.730528723199521
"CS[C@@H]1CCC[C@H]1NC(=O)N1CCCN(c2ccccc2C#N)CC1
",3.06408,0.891457410918,3.2576922042500223
"COc1ccccc1/C=C/C(=O)N(CC(=O)[O-])C(C)(C)C
",1.0854,0.771164762816,2.76344829076184
"O=C(Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1)NC1CC1
",2.8664,0.724897481111,2.0012096781217377
"C=CCn1c(C(=O)N(C)Cc2ccccc2)cc2sc(C)cc21
",4.46942,0.608166239191,2.374838944571467
"CC[NH+](Cc1cccc(SC)c1)CC1CCN(C2CC[NH+](C)CC2)CC1
",1.2024,0.701382789215,4.716067944998403
"COc1cccc([C@@]2(C)NC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c1
",3.9692,0.790025613667,2.5843737050893125
"CSc1ccc(N2C[C@@H](C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2=O)cc1
",2.2598,0.552402350504,3.2061495788375804
"CCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc1
",3.98222,0.449687729589,2.36698860975142
"CC[C@@H](C(=O)Nc1nnc(COC)s1)n1c(N)nnc1SC
",1.1699,0.7276473990160001,3.2568728341590787
"Cc1c(N(C)[C@H](C)c2ccncc2)cc(C#N)cc1[N+](=O)[O-]
",3.3673,0.625577033156,3.1198733511830383
"CN(Cc1csc(Br)c1)C(=O)C(=O)Nc1cccc(C#N)c1
",2.97938,0.8267465515260001,2.4701155387756586
"COc1ccc(CN2C(=O)CC[C@]2(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
",3.0516,0.7644832951620001,2.765517232603001
"COC1CCN(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)c(F)c2)CC1
",2.1106,0.89792612219,2.7502797802348216
"CCOc1ncccc1CNC(=O)N1CCN(c2cnccn2)CC1
",1.3021,0.891792766682,2.304095282541237
"CCOCCN(C)C(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
",2.3299,0.784451707369,2.654704855727511
"CCCc1sc(C(=O)NCCC(=O)[O-])cc1CC
",1.1328,0.816075606469,2.837844625363971
"COCCN(Cc1ccco1)C(=O)c1cc(C(C)C)n(C)n1
",2.4253,0.7879464529279999,2.5981152865688504
"CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(Cl)c3)cc2)CC1
",4.0328,0.7067440378450001,2.0197501482129585
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1C[NH+]1CCC(C(C)C)CC1
",0.4558,0.656764245999,4.230970316420665
"C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(C(N)=O)cc1
",1.9107,0.783264708162,2.5659701406436426
"CCOC(=O)NC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O
",2.99932,0.8441529668100001,2.4404424559052664
"COc1ccc(/C=N/NC(=O)COc2ccccc2C)cc1[N+](=O)[O-]
",2.44092,0.472229921389,2.045785961451367
"CCS(=O)(=O)NCCc1nc2ccccc2s1
",1.7781,0.907163682255,2.160715620302094
"Cc1ccc(S(=O)(=O)N(CC#N)C2CCCC2)cc1
",2.4519,0.794401574437,2.1899958230600767
"O=C(NOC1CCCC1)Nc1nc(-c2cccnc2)cs1
",3.2008,0.837754418746,2.49383791323614
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)CCOc1cccc(Cl)c1
",2.2213,0.904636741363,2.8710569482109563
"CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Cl)cc1
",3.1933,0.8835367861929999,1.692505538981182
"CCc1onc(C)c1NC(=O)N1CCC[C@@H](c2ccccc2)CC1
",4.34702,0.873433396787,2.7755158080197457
"CCC[C@@](C)(NC(=O)c1sc2ccccc2c1Cl)C(=O)OC
",4.0163,0.807182109052,2.7644702742599616
"Cc1ccc(N2CCC[C@@H](NC(=O)c3c(Cl)cccc3Cl)C2)cc1
",4.70062,0.819372267061,2.3803150604297394
"C[NH+](C)[C@@H](CNC(=O)NNC(=O)c1cccc2ccccc12)c1ccco1
",1.2626,0.518199620935,3.4185920697204177
"COc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1
",1.9604,0.737987197563,3.3556721501328366
"O=Cc1cccc(-c2cscc2Br)c1
",3.9901,0.7253662558930001,2.597898662615215
"CC[C@H](C)[C@H](C)NC(=O)N1CCO[C@H](CC(=O)[O-])C1
",-0.0286,0.78343520831,3.8489311034627818
"COCCCOc1ccccc1NC(=O)c1cc(C#N)cs1
",3.28738,0.782123529493,2.223714565977966
"CC(=O)[C@H]1NC(C)=C(C(=O)NC[C@@H]2C=NN=C2c2cccs2)[C@H]1C
",1.7399,0.859857759566,4.539261907941251
"N#Cc1ccc(Cl)cc1S(=O)(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.74328,0.880319076419,3.319882595592809
"CC(C)n1ncc2cc(NC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)cnc21
",3.2187,0.651139193824,2.5071708511952404
"COc1ccc(/C=[NH+]/CC[C@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1
",1.4658,0.75207799412,4.910401512297284
"Cc1ccc(N2NC(=O)/C(=C\c3cc(Cl)ccc3O)C2=O)cc1C
",3.12384,0.6419144997730001,2.3627761606333757
"O=C(Nc1ccccc1)O[C@H]1CCC[C@H](NS(=O)(=O)c2ccccc2)C1
",3.5248,0.819094224266,2.706685380613962
"Cc1ccc(-n2c(C)nnc2SCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1
",5.0559400000000005,0.478017541742,2.62488782584164
"CC(C)n1cc(NC(=O)Nc2cccc3cnccc23)cn1
",3.6562,0.753676748984,2.263378302241703
"Cc1cc(C)cc(CS(=O)(=O)C[C@@H](Br)C(F)(F)F)c1
",3.5440400000000003,0.752773488774,3.0926487177405795
"O=C(N[C@H]1CCCc2ccccc21)[C@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1
",3.3922,0.722531997691,3.7873205701966537
"CC(=O)Nc1ccc(C[NH+](CCCO)[C@@H]2CCc3ccccc32)cc1
",2.0998,0.726474641648,3.822549896557714
"COc1ccc([C@H](CNC(=O)c2cc(Br)ccc2Cl)[NH+](C)C)cc1
",2.7267,0.762237018963,3.2425603504338523
"CC[C@@H]1CCC[C@@H](NC(=O)CSc2nncn2C)C1
",1.9922,0.843480494491,3.0624809372389223
"COc1ccc(C(=O)NCC(=O)N2C[C@@H](C)OCC2(C)C)cc1
",1.4509,0.920828030491,2.8054120746624225
"CCCN1CCO[C@H]([C@H]([NH3+])Cc2[nH+]ccn2CC)C1
",-0.4141,0.790681975592,5.007583501341487
"CC[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",2.7185,0.646097629616,2.3705973450676083
"Cc1c(Cl)ccc2sc(N(CCC[NH+](C)C)C(=O)[C@H]3Oc4ccccc4O[C@H]3C)nc12
",3.35422,0.601065350405,4.066552761861452
"Nc1c2ccccc2cc[n+]1Cn1nnc2ccccc21
",1.96,0.572440566528,2.669498707280804
"CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc3c(c1)OCO3)CC(=O)N2
",2.332,0.668336092944,3.632024616823831
"COc1cccc(/C=N/N=C2\NC(=O)CS2)c1OCc1ccccc1Cl
",3.4805,0.5927318310399999,2.8216067202328907
"COc1ccc(C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(F)cc2)cc1
",5.19552,0.613377323398,2.5086498638385457
"C/C(=C/C(=O)N1CC[C@@H](C)[C@H](O)C1)c1ccccc1F
",2.4583,0.843150427645,3.1264126375906915
"CN(C)c1ccc([C@@H](CNC(=O)c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1
",3.778,0.592825806874,2.676798090907269
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",2.4116,0.7934286586929999,3.873171619774002
"Cc1cc(C)c(CNC(=O)c2ccoc2C)c(=O)[nH]1
",1.82316,0.889590217101,2.3545927305067664
"CCc1ccc([C@@H](C)NC(=O)[C@H](C)[NH+](CC)CC)cc1
",1.7394,0.7878271351430001,3.7486657378237904
"O=C(NNC(=O)c1cnc(Cc2ccccc2)s1)C(=O)NC1CC1
",0.7735,0.572726649231,2.332119455573729
"C[C@H](OC(=O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCOC1
",2.6045,0.778732477985,3.3507717023093164
"O=C(NCC1([O-])CCC1)C(=O)Nc1cccc(F)c1
",0.1634,0.783600604091,2.6381885884949305
"COCCn1c(C)cc(/C=C(\C#N)c2nc(C)cs2)c1C
",3.5804400000000003,0.773612197516,2.6771314188406574
"N#Cc1ccc(N(C(=O)c2cnc(C3CC3)s2)C2CC2)cc1
",3.70138,0.84089970742,2.629266533365417
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C2=NC=NC3=NC=N[C@@H]32)CC1
",1.3152,0.862428055104,3.567428648141997
"COC(=O)CC1(NC(=O)C[C@@H](O)c2ccccc2)CC[NH+](C)CC1
",-0.1633,0.651420659974,3.914200857687793
"CN1C[C@@H](C(=O)N2CCCC[C@H]2c2nc(C(C)(C)C)cs2)CC1=O
",2.9725,0.816649794048,3.364388107727732
"O=C([O-])C[C@H]1CN(C(=O)C[C@H]2CCS(=O)(=O)C2)CCO1
",-1.8214,0.6429481245149999,3.7486613089193614
"O=C(NCc1ccco1)[C@H]1CCCN1C(=O)Nc1cccc(Cl)c1
",3.2457,0.8768342791979999,2.470984704340814
"CNC(=O)c1ccc(C[NH2+]CCC2CCCCC2)cc1
",2.08,0.7704810933230001,2.8974630102455503
"Cc1nnc(-c2ccc(C(=O)N(C)C[C@@H](C)c3ccccc3)cc2)o1
",3.92072,0.685210368845,2.5703655747016345
"CC(=O)Nc1cccc(NC(=O)CSc2nnc(C(C)(C)C)o2)c1
",3.0563,0.796801285541,2.2263453914026066
"C(=C1CC[NH2+]CC1)c1ccn(C2CCCCC2)n1
",2.1289,0.855221586265,3.906607733684224
"CC[NH2+][C@@H](C)c1ccc(Oc2ccc(C#N)cc2)c(F)c1
",3.13398,0.904922984086,3.312089064232884
"Cc1ccc(C[NH2+]C[C@H](C)N2CCOCC2)s1
",0.84062,0.858011990924,3.8949784439687054
"CC[C@H]1CCCCN1c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
",3.6685,0.59770368228,2.9835071967786035
"CC1(C)C([NH3+])C(C)(C)C1NC(=O)c1ccc(Cl)s1
",2.1764,0.863273083662,3.3871650168266108
"O=c1ccc([N+](=O)[O-])cn1CCSCc1c(F)cccc1Cl
",3.4824,0.447644129787,2.4385712764805767
"CCCN[C@H](c1ccc(C)s1)C(C)(C)[NH+]1CCCC1
",2.55452,0.817453495807,4.3652106501477945
"CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(F)c(F)c3)sc2c1
",2.957,0.533662741221,2.4571248193190147
"C[C@H]1CCN(C(=O)Cc2ccc(OCC#N)cc2)[C@@H](C)C1
",2.77848,0.849871619921,2.9203598818562657
"CN(C(=O)c1cc(C(F)(F)F)ccc1N)c1cccnc1
",2.9592,0.8582925927860001,2.2636322843997814
"COC(=O)Nc1cccc(NC(=O)N(C)Cc2ccc(OC)c(OC)c2)c1
",3.5460000000000003,0.7891708535840001,1.964567192607252
"Cc1nc(SCCCSCC#N)oc1C
",3.03042,0.560384102416,3.0452287231995205
"Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3cccs3)n2C)n(C2CCCCC2)c1C
",4.99342,0.472772974637,2.7550530357179994
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1cc(C)n(C2CC2)c1C
",1.54804,0.8634617529909999,3.3459888395176938
"COc1cc2c(cc1OC)CN(C(=O)COc1ccccc1[N+](=O)[O-])CC2
",2.5757,0.570369134624,2.1256656379513803
"COc1ccc(N[C@H]2CCOC3(CCCC3)C2)cc1
",3.5989,0.8788530272149999,3.1595597556929054
"COc1ccccc1CN(C)C(=O)COc1ccc(F)cc1C(C)=O
",3.0743,0.7151893606540001,1.9713208013940358
"CCc1ccc2nc(NC(=O)/C=C/C(=O)[O-])sc2c1
",1.1033,0.85823119066,2.665663457312617
"CCn1nnnc1COc1cccc(C(=O)Nc2cccc(C(=O)NC)c2)c1
",1.8839,0.65149500338,2.1364940831242
"O=C1Nc2ccccc2[C@](O)(C(=O)NCCN2CCOCC2)N1c1ccc(Cl)c(Cl)c1
",2.639,0.629458280763,3.056775480815463
"CN1N=C(C(=O)N2CCCN(c3cccnn3)CC2)CCC1=O
",0.1235,0.794495128902,2.575891521225582
"CN1CCO[C@@H](C(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)C1
",1.0941,0.7932796485729999,2.8173272741289668
"O=C(NCC#CCOc1ccccc1F)c1ccccc1[N+](=O)[O-]
",2.5461,0.518450285908,2.2704674193746346
"CC(C)(C)OC(=O)CCl
",1.5669,0.42289655283,2.274981154078704
"Cc1ccc(C(=O)NCCCN2CC[NH2+]CC2)n1C
",-0.6675800000000001,0.724119067686,3.4164617640373374
"COc1ccc(CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C2CC2)cc1
",4.0169,0.735680840384,2.0231442754318945
"CC[C@@H](C)NC(=O)[C@@H](Sc1nc2ncccn2n1)C(C)C
",2.1557,0.8308149276160001,3.4691465248450712
"Cc1cccc(-n2nnnc2SCc2c(C)nn(C)c2Cl)c1
",2.95834,0.6798764164509999,2.399335515995688
"Cc1cccc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
",2.9866200000000003,0.750673962034,3.5427947262366093
"COc1ccc(OC)c(S(=O)(=O)NCc2cnn3ccccc23)c1
",1.83,0.7405647203569999,2.263929184080517
"O=C(CCn1cccc1)Nc1cccc(Cl)c1
",3.1703,0.873495205344,1.9239284342738383
"O=C(C[NH+]1CCC[C@H]1CN1CCOCC1)NCCc1ccccc1
",-0.2752,0.747189572933,3.897443815400341
"CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c1
",2.7854,0.563581261362,2.4328540808516568
"O=CN[C@@H](Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-]
",-0.3448,0.447333136244,3.3244079199881966
"Cc1ccc([C@@H](O)[C@@H]2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
",3.60972,0.897871712608,3.187239194216577
"CCN(C(=O)CSc1nnc(C)c([O-])n1)c1ccccc1
",1.3988200000000002,0.784681752149,2.7549956412926644
"C[C@@H](C[NH2+]CC1CCCCC1)c1nc(-c2ccccc2)no1
",2.9838,0.883076873268,3.444449386685997
"C[C@H]1CC(C(=O)NCC(=O)Nc2ccccc2)C[C@@H](C)O1
",1.9449,0.8953445632829999,2.914938419376492
"O=C(C=C(C1CC1)C1CC1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
",4.0878,0.749297174761,2.567437829583236
"C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
",2.7392,0.399949054085,3.07568627283616
"COc1cccc(/C=N/NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c1
",3.7365,0.6364202314490001,3.3029350944909046
"CCN[C@]1(C(=O)[O-])CC[C@@H]([NH+](CC)[C@@H](C)CC)C1
",-0.6596,0.663139964849,5.595301778149478
"NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)N2
",4.1682,0.509788151771,2.294914937715566
"NC(=O)c1ccc(C[S@@](=O)Cc2cccc3ccccc23)cc1
",3.3876,0.766862384739,2.5366036830540324
"C1CC[NH+](CCSc2nnnn2C2CCCC2)CC1
",0.9491,0.828961866205,3.8344886196378782
"CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncoc2C)CN1Cc1cccnc1N
",0.46922,0.6864492259080001,3.503381909668485
"O=C(NCCC1=CCCCC1)c1ccc(N2C(=O)CCC2=O)cc1
",2.9603,0.661710736926,2.2361244427860054
"COc1ccc(CNC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cn1
",2.4155,0.744450604416,2.698692476516726
"Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1
",2.96964,0.698238951983,2.075920736034893
"Cc1ccc(=O)n(CC2(O)C[C@@H]3CC[C@H](C2)[NH+]3Cc2cn(C)c3ccc(F)cc23)n1
",1.32352,0.688424780925,5.542803287358276
"Cc1cccc([C@H](C)NC2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)c1
",1.99642,0.798433934157,4.386868991735628
"O=C(c1ccccc1)C1CCN(C(=O)NCCCCn2cnnc2)CC1
",2.3628,0.611180626109,2.3708203801519208
"O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)[C@@H]1COc2ccccc2O1
",2.7159,0.7704793384890001,3.24184235564694
"C[C@H]1OCC[C@H]1C(=O)NC[C@@H]1CCCc2ccccc21
",2.6477,0.915909803662,3.409550584445008
"CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(F)cc1)N(c1ccc(C)cc1C)C2=O
",3.55124,0.534145057111,3.0722999251440535
"Cc1cncc(C(=O)N(C)[C@@H]2CCN(c3ccccc3F)C2=O)c1
",2.40662,0.86996484424,2.8666194569989294
"C[NH+](C)C[C@@H]1CCCC[C@@H]1NC(=O)C1CCCC1
",0.9961,0.780647427788,3.846108204020045
"CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccc(Br)cc1
",1.9843,0.845097845549,1.993795040674456
"Cc1cnc(C(C)(C)NC(=O)N[C@@H](Cn2cncn2)c2ccccc2)s1
",3.0188200000000003,0.6909118171490001,3.2496377578882165
"O=C(NCc1cccnc1)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
",2.8133,0.745195885835,2.6478250854991714
"CCCCNC(=O)c1ccccc1NC(=O)Cc1c(F)cccc1Cl
",4.1902,0.6968838009999999,1.849032115297522
"Cc1nc(C)c(CC(=O)NNc2cccc(Cl)c2)c(=O)[nH]1
",1.7259400000000005,0.7565567642100001,2.4751733286549804
"Cc1ccc(CN(C(=O)c2oc3ccccc3c2C)[C@H]2CCS(=O)(=O)C2)cc1
",3.87914,0.648338559413,2.7438307713755954
"Cc1c(/C=C(\C#N)c2ccc(Cl)cc2)c2ccccc2n1C
",5.2043,0.5754149160409999,2.224076707062688
"CSc1ccc([C@H]2[C@@H](C(N)=O)C(=O)N[C@](O)(c3ccccc3)[C@@H]2C#N)cc1
",1.70848,0.554965887167,4.007525660149432
"Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)n1
",3.10402,0.530191206267,2.293371006201124
"COc1ccc(F)cc1NC(=O)NC(C)(C)CCS(C)(=O)=O
",2.1691,0.838713134112,2.3340416595740248
"O=C([O-])C1C2=CC=CC=C1CCCC2
",1.3491,0.631130332183,4.34733770761167
"CCCCc1nnc(NC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)s1
",1.0678,0.7455146815260001,4.083885044828887
"O=C(NCCc1cccc2ccccc12)c1ccnc(-n2ccnc2)c1
",3.393,0.592738849178,2.158683035917207
"CNC(=O)N1CCN(Cc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1
",1.05844,0.87138953786,2.429877272973835
"C#CCN1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1
",1.7483,0.475857980222,2.3200056893976875
"CCOc1ccc(NCc2noc(CC)n2)c(C)c1
",2.95122,0.857818305036,2.175348943524517
"COc1ccccc1CNC(=O)[C@@H]1Cc2ccccc2N1C(C)=O
",2.2892,0.940284864899,2.431531576266844
"NC(=O)N[C@H](CC(=O)N[C@H]1CCSc2ccccc21)c1ccc(Cl)cc1
",3.7928,0.704882797339,3.0137227444393258
"CN(Cc1cnn(C)c1)C(=O)CN[C@@H](C1CCCC1)C(F)(F)F
",2.0892,0.871399432059,3.269473613123962
"COc1cccc(CN(C)C(=O)NCCc2ccc(Cl)cc2)c1
",3.7327,0.850259238226,1.7904588262282726
"C[C@@]12CC3CC([NH2+]Cc4ncccn4)(C1)C[C@](C)(C3)C2
",2.289,0.918744295227,6.044718141616381
"Cc1nnc(-c2ccccc2-c2cc(NCC(=O)[O-])nc3[nH]ccc23)o1
",1.75012,0.567771774626,3.0059654894636605
"O=C(c1ccc2c(c1)COCO2)N(CCC(F)(F)F)C1CCCC1
",3.8903,0.8053013268089999,2.555209500822597
"C[C@H](NC(=O)Nc1ccccc1S(C)(=O)=O)c1ccc(Cl)s1
",3.6877,0.8507354324099999,2.624977197336884
"Cc1c(Cl)cccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
",3.04672,0.869202143812,1.88161150221487
"Cc1ccc(-n2c(C[C@H]3C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
",3.97252,0.563731012316,2.706757003429594
"COc1ccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)c([N+](=O)[O-])c1
",2.3648,0.558667446477,2.716201685778172
"CCc1c(C(=O)OCc2ccccn2)cnn1-c1ccc(F)cc1
",3.3258,0.663127794613,2.1409572187057377
"Cc1cc(CNC(=O)[C@H](C)c2ccc(Cl)c(Cl)c2)no1
",3.70972,0.909706460892,2.6389671180590484
"CCc1nnsc1C(=O)Nc1cc(F)ccc1F
",2.631,0.928469515679,2.1958708106073
"CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1C[NH+](Cc1ccc(C(=O)[O-])cc1)C2
",0.022,0.789390955511,5.460417357077748
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Cc2cccc(C(F)(F)F)c2)C1
",1.4297,0.874703156925,3.7875458637216735
"Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(Cl)c1
",2.54022,0.6802366973,2.025306528639641
"CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C2CC[NH+](C)CC2)CC1=O
",1.7001,0.731608529657,3.9697194757739935
"CC(=O)Nc1cc(NCc2cccc3c2OC(C)(C)C3)ccc1C
",4.27902,0.846298624733,2.2500396926237727
"CCc1nc2n(n1)CCC[C@H]2NC(=O)/C=C(/C)CCc1ccccc1
",3.3707,0.805891248294,3.153248537865233
"OC[C@@H](O)CSCc1nnc(-c2ccccc2)o1
",1.3230000000000002,0.829829940459,2.7185865442485517
"COc1cc(Cl)c(C)cc1NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",3.03182,0.848727676343,3.1241976755392944
"C[C@H](Oc1ccc2ccc(=O)oc2c1)c1nc(-c2ccccc2)no1
",3.983,0.506921399164,2.679272747559647
"C=CCN1C(=O)[C@@]2(NCCC3=c4cc(OC)ccc4=[NH+][C@H]32)c2cc(Br)ccc21
",0.1122,0.686190944253,4.853801775963094
"COCCN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",2.0716,0.7742847372930001,2.9086609825305647
"CC(C)Cc1ccc(S(=O)(=O)Nc2cnc(N3CCCC3)c(C(=O)[O-])c2)cc1
",2.0446,0.7638705965989999,2.540484467739587
"C/C=C/C=C/C(=O)Nc1cc(C(=O)OC)ccc1F
",2.6831,0.513801300066,2.237345097370671
"Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)c(C)c1
",3.17276,0.645518037463,2.3985613567932718
"N#Cc1ccc(COC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1
",2.83618,0.857469265575,2.7096974834599425
"O=C1C[C@@H](c2ccccc2Cl)Cc2nc(NCCc3ccccc3)ncc21
",4.6973,0.668914177974,2.7062956345100577
"CC(C)CSCc1nc(-c2cccc(Br)c2)cs1
",5.4618,0.694095881481,2.319486014227209
"Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)nn12
",3.17872,0.559190563855,2.313023124020013
"CCCN(CC)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1
",1.1946,0.566482574808,2.726414464453452
"COc1cccc(C(=O)Nc2cccc3ccc(C)nc23)c1OC(F)F
",4.40552,0.702759137918,2.1629759594320483
"Cn1cccc1[C@H](CNC(=O)Nc1ccccc1F)[NH+]1CCCCCC1
",2.4859,0.754088687119,3.8253411757676345
"O=C1C[C@H](/C([O-])=N/c2ncn[nH]2)CN1Cc1cccc(C(F)(F)F)c1
",1.2625,0.6693961521840001,3.4925804609421562
"CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1F
",2.1849,0.870428677303,2.17058533405706
"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1
",4.2957,0.584494148366,3.0753326892580795
"O=C(NC[C@@H](O)c1ccsc1)C(=O)Nc1ccc2c(c1)C(=O)CCC2
",2.0554,0.732460137425,2.8762641662509303
"C[C@@H](C[NH2+]Cc1cccc([N+](=O)[O-])c1)C[NH+]1CCCC1
",-0.027000000000000003,0.559738903119,4.950892550521323
"Cc1ccccc1[C@@H](NC(=O)[C@@H]1CSC(=O)N1)C(C)(C)C
",3.02342,0.892424163292,3.365094102675588
"CC[C@@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(C)c(F)c1
",2.52622,0.90230686058,3.05876970987552
"Cc1cccc(OCC[n+]2c(N)n(Cc3ccccc3F)c3ccccc32)c1
",4.08582,0.4961875756399999,2.428339168594288
"Cn1ncc(C#N)c1NC(=O)[C@H]1COCCO1
",-0.35432,0.784823249912,3.2488225373752995
"CN(CCCC(=O)Nc1cccc(Cl)c1)C(=O)OC(C)(C)C
",3.9256,0.8617128234829999,1.9737835918673292
"CCCCN(C(=O)[C@H]1CC[C@H](C[NH3+])O1)[C@H]1CCS(=O)(=O)C1
",-0.4083,0.747390285001,4.2313975076289765
"COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccc(F)cc2)cc1
",5.0034,0.48006965596,2.8103365183240707
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc(C)cc1F
",3.37752,0.649250912786,2.812283385277981
"CN(CCOc1c(N)cccc1Cl)c1ccccc1
",3.4374,0.832720501363,2.0438925332681066
"C[C@H]1CCC[C@@H](C(=O)O[C@@H]2CC[C@H](S(C)(=O)=O)C2)C1
",2.3216,0.748804293552,3.721603269054864
"C/C(C(=O)[O-])=C(\C)C(=O)N[C@H]1CCCC1(C)C
",0.7676,0.7504937769850001,3.877961610801874
"CC1=C(CCC[NH2+][C@@H](C)C(=O)Nc2nccs2)[C@@H](C)N=N1
",1.942,0.7588622997159999,4.7520417593008535
"CC[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(C)cc1
",4.14492,0.702023388211,2.2694409005025933
"Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)n[nH]c2N)cc1
",2.87672,0.6781202903929999,2.295564388358448
"CN(CC(F)(F)F)C(=O)CNc1ccc2cc([N+](=O)[O-])ccc2n1
",2.5756,0.664799704511,2.5050761175994847
"CC(=O)N1c2ccc(S(=O)(=O)Nc3cnn(Cc4ccccc4)c3)cc2C[C@H]1C
",3.0297,0.693019177351,2.7520479173936803
"Cc1cc(N2CCN(C(=O)NCC[NH+](C(C)C)C(C)C)CC2)nc(C(C)C)[nH+]1
",0.86082,0.7345899590780001,4.073657544662662
"O=C([O-])[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
",0.3271,0.787826270157,3.7341416881829397
"CC[NH2+][C@]1(CO)CC[C@H](Sc2ccccc2)C1
",1.6456,0.8428454359659999,4.361946246931203
"CC/C=C(/C)C(=O)N1C[C@@H](C)O[C@H](C)C1
",1.9785,0.657074633091,3.376472163800374
"CC[C@@](C)(C#N)NC(=O)C1CCN(C(=O)N(C)Cc2ccccc2)CC1
",2.75888,0.876327199318,2.8405671757676343
"FC(F)(c1ccccc1)c1ccccn1
",3.2217,0.721751320949,2.1195617413441674
"CCn1cnc(S(=O)(=O)NC[C@H]2CCCC[C@@H]2CCl)c1
",2.2265,0.8198501476189999,3.551648521706575
"Cc1ccc(Br)cc1NC(=O)C(=O)NC[C@H]1CC[NH+](C2CC2)C1
",0.8794200000000001,0.688979305836,4.118568481431828
"Cc1c(Cl)cccc1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
",4.34702,0.695162858634,2.1017544125405845
"CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(O)c(OC)c1
",3.77082,0.72426487424,2.7749467102565766
"CCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc(OC)c3)ccc2=O)CC1
",1.2196,0.758201083071,2.1769182048232896
"CCc1nn(C)cc1C[NH2+]C[C@@H](C)Oc1ccccc1Cl
",2.1668,0.854493810601,3.7535161828769517
"C/[NH+]=C(/NCC1(c2ccc(F)cc2)CC1)N[C@H]1C[C@@H]1C
",0.5113,0.564797238886,3.98536256766062
"CO[C@H]1CCCC[C@H]1NC(=O)c1cnc(C)c(Cl)c1Br
",3.49332,0.8763041916869999,3.3552266236046764
"O=C1C[C@@H](C(=O)N(CCc2ccccc2)c2nc3ccccc3s2)CN1Cc1ccco1
",4.5137,0.401354225848,2.8319510653611215
"COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc2nc(C)cc(C)n2n1
",3.52244,0.654467564642,2.7524998680753274
"C[C@H](NC(=O)c1cc(C#N)cn1C)c1ccc2ccccc2c1
",3.54098,0.785292425635,2.6826996486269192
"Cc1ccc(C(=O)NCCc2nc3ccccc3n2CC(=O)N2CCCCC2)cc1
",3.32972,0.672865732694,2.0323933961334166
"COC(=O)Nc1cccc(C(=O)N2CCC(OC[C@H]3CCCO3)CC2)c1
",2.6651,0.8680050315090001,2.663536252690712
"C[C@@H]1CCN(C(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)c2ccccc21
",3.1523,0.598708270239,2.8290129504155233
"CCOc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4ccccc4o3)C2)cc1
",3.7593,0.685598750933,2.572292229090463
"CCCCc1noc([C@@H](C)[S@@](=O)Cc2ccc(Cl)cc2Cl)n1
",4.7289,0.683820706231,3.5342695585514345
"Cc1c(Cl)cccc1NC(=O)C[NH+](C)Cc1ccc(OC(F)F)cc1
",2.90322,0.781199350009,3.3949195244873054
"CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(COc3ccccc3)n2)C1
",3.1374,0.717029879467,2.564519637306097
"CC[C@H](C)CN(CC)C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",3.2552,0.8111623444149999,2.989049017436834
"C=CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1cccc(C(F)(F)F)c1
",6.3044,0.39579172945,2.696589658062185
"C=CCCCN(C)Cn1c(=O)n(C)c2ccccc21
",2.1955,0.589569762455,2.501142412319872
"COc1cccc(OCCSc2nc3ccccc3c(=O)[nH]2)c1
",3.1028,0.422418275953,2.0958226662000112
"Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Oc2cccc(C)c2)cc1
",3.96924,0.6148261060469999,2.397360903612018
"CC(=O)[C@H](C)n1c(CCNC(=O)c2ccccc2Cl)nc2ccccc21
",3.8122,0.696084118136,2.5501464697613123
"C[C@H]1CCCN(C(=O)NCCNC(=O)c2ccccc2F)C1
",1.997,0.840147826249,2.3753137730192684
"CCC[C@@H]1C[C@H]1NC(=O)c1csc(-c2ncccn2)n1
",2.5185,0.916321710897,3.2912579570987686
"Cc1ccc(NC(=O)C[NH+](C)Cc2cccs2)nc1
",1.10492,0.870287439717,3.7250161170079785
"COc1ccc(Oc2cncc([C@H]3CCCN3C(=O)c3oc(C)nc3C)n2)cc1
",3.85964,0.628145020707,3.1421437106982304
"NC(=O)[C@@H]1CCN(C(=O)c2ccc(-n3cccc3)cc2)c2ccccc21
",3.0967,0.7825075406190001,2.7661953296137884
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccccc2)cc1
",3.19842,0.7546302401289999,1.9161421456542043
"C=CCN1C(=O)c2ccccc2N[C@@H]1c1cnc(N2CCCC2)nc1
",2.8293,0.8647913607050001,3.062879491500638
"CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1
",3.5702,0.777302245618,3.1430757812482426
"O=C(C[C@H]1CCCO1)NCCc1nnc2n1CCC2
",0.4521,0.855692208797,2.8865338825757436
"CCC(CC)c1cc(CNC(=O)c2cccc(-n3cncn3)c2)on1
",3.0889,0.705882997233,2.597376236176641
"O=C(OCN1C(=O)c2ccccc2C1=O)c1sc2ccccc2c1Cl
",3.9652,0.498209662721,2.1693901310845507
"O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@@H](c2ccccc2)C1
",2.1334,0.518102092352,2.636363537513997
"CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",3.3262,0.8844279433810001,3.430159074011777
"O=S(=O)(CC1CCC1)N1CCC[C@@H]1CN1CCOCC1
",0.9129,0.768801919365,2.9096998379707166
"CC(=O)Nc1cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1F
",-0.8846,0.688133907232,3.0359661465151966
"COC(=O)c1sc2cc(NC(=S)N[C@@H](C)[C@H]3CCCO3)ccc2c1Cl
",4.1952,0.5708983131650001,3.233289237217055
"N[C@H](c1c(Cl)ccc([N+](=O)[O-])c1Cl)C(F)(F)F
",3.4637,0.654722279673,3.1653785973037434
"Cn1ncc(NCc2ccc(-n3cnc4ccccc43)cc2)c(Cl)c1=O
",3.3847,0.590043538697,2.3205919510021222
"CC[NH2+][C@H](CC)CN1C[C@H](CC)CC1=O
",0.6068,0.702191679042,4.5708713664270135
"CCOCCn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21
",3.5638,0.654519752214,2.378790845557539
"CNC(=O)Cc1ccccc1NCc1cc(C(N)=O)cs1
",1.7476,0.765562277217,2.3179922514621563
"CC(C)(C)CC(=O)NCC(=O)[C@@H](C#N)c1ccc2ccccc2n1
",2.96348,0.907929019844,3.007079231552733
"COC(=O)[C@@]1(NC(=O)CCCc2cc(Cl)sc2Cl)CCOC1
",2.8259,0.781419260139,3.3497714470216264
"C[C@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)Nc1ccc(C(N)=O)cc1
",3.3345,0.88193622782,2.8028815449093614
"C[C@@H]1CC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)C[C@@H](C)O1
",4.4873,0.754451836249,3.615818210042781
"COC(=O)CNC(=O)N1[C@@H](C(=O)[O-])CC[C@@H]2CCCC[C@H]21
",-0.3579,0.7434101621179999,3.722494059353116
"Cc1cc(C)c2c(c1)[C@@H]([NH2+]C[C@H]1CN3CCN1CC3)CCO2
",0.69024,0.907260840459,5.023021879871974
"CNC(=O)NCC(=O)NCCc1nc(-c2ccccc2)c(C)s1
",1.70622,0.7588064782610001,2.2069085303702853
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccccc1Cn1cccn1
",2.7761,0.752615443324,3.0699238432512264
"COC(=O)[C@@]1(F)CCN(Cc2cc(C(F)(F)F)ccc2F)C1
",2.9315,0.6270423891,3.1004045245859064
"COc1cccc(-c2nnc(S[C@@H](C)C(=O)N(C)C)n2Cc2ccco2)c1
",3.1638,0.572741197179,2.7440108141338992
"CN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccc(F)cc1F
",3.8145,0.8417864499619999,2.813268707266648
"CNc1ncccc1C[NH+]1CCC[C@@H]1c1cccc(Cc2cccc(OC)c2)n1
",3.0377,0.644918279658,4.075490731223564
"Cc1n[nH]cc1CN1CCO[C@@](C)(c2ccccc2)C1
",2.46572,0.931470532301,3.3909647549049597
"CCc1ccc(N[C@@H]2CCN(C3CC3)C2=O)cc1[N+](=O)[O-]
",2.3324,0.667331891517,2.8351742775584245
"CC[C@@H](C)c1ccc([C@@H](NC(=O)c2ccc(-n3ccnc3)nc2)c2cccs2)cc1
",5.3617,0.426479584667,3.1367681838354415
"COc1ccccc1NC(=O)C1(c2ccc(F)cc2)CC1
",3.5046,0.91218172144,1.836075693443904
"O=C(c1ccc2nsnc2c1)N1CCO[C@@H](C(=O)N2CCCCC2)C1
",1.5448,0.819633693788,2.911594138497476
"Clc1ccc2c(c1Cl)CC[C@@H]2[NH2+]Cc1cccc(-c2nc[nH]n2)c1
",3.5294,0.7305185819650001,4.1622901606236615
"Cc1ccccc1O[C@H](C)C(=O)NC[C@H]1CCCO1
",2.05752,0.888217726661,2.6067219628799467
"CS(=O)(=O)[N-]c1cccc(NC(=O)N2CCC[C@H](c3ccn[nH]3)C2)c1
",2.786,0.8659636370200001,3.729674783802394
"Cn1cnc(CNC(=O)NC[C@H]2CCCO[C@H]2C(C)(C)C)n1
",1.4556,0.8908343822020001,3.743854930556479
"COc1cc(N)ccc1S[C@H]1CCCC[C@@H]1O
",2.673,0.8099481052159999,3.1664171652985513
"C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O
",4.7362,0.466712863439,2.447499109555414
"O=C(C(c1ccccc1)c1ccccc1)N1CCCSCC1
",3.784,0.833744517565,2.0453967299678237
"COc1ccc(NC(=O)c2nnc(CN(C)[C@H]3CCc4ccccc43)s2)cc1
",3.9183,0.663492544552,2.781134547205953
"CC(C)(C)C(=O)N1CCC(C(=O)Oc2ccc(N3CCCC3=O)cc2)CC1
",3.0035,0.5979286499809999,2.2523456541457136
"CCC(=O)NCC(=O)NCC1(CC(C)C)CCCC1
",2.2353,0.74551246286,2.5008933222227423
"COC(=O)c1ccc([C@H](C)Oc2cc(F)ccc2F)o1
",3.4844,0.787608234049,2.7657701949821245
"Cc1c(CN2CCN[C@@H](C(=O)NCc3ccccn3)C2)[nH]c2ccc(F)cc12
",2.10062,0.6354895383479999,3.0426148890862947
"O=C(c1cc(=O)c2ccccc2o1)N1CCc2c(cnn2-c2ccccc2)C1
",3.1772,0.534923899595,2.370993473368104
"Cc1nc(Cl)sc1C(=O)NCCS(=O)(=O)c1ccccc1
",2.30862,0.903982887216,2.2251237265329653
"COC(=O)c1ncn(CCOc2ccc(C(C)C)c(C)c2)n1
",2.57552,0.765531153645,2.41170973801904
"COc1cc(F)cc(NC(=O)Nc2cnc(C3CC3)nc2)c1
",3.1457,0.8969461340870001,2.2498863844820427
"Cc1ccc(F)cc1NC(=O)C(=O)NCc1cscn1
",1.84552,0.853987460183,2.192868817369458
"C[C@H]1C[C@H](C)CCN1C(=O)CNC(=O)c1ccc2c(c1)CCC2
",2.5521,0.930103439662,2.896908847556088
"CCc1cccc2c1NC(=O)/C2=C1/SC(=S)N=C1[O-]
",1.7027,0.636145067213,3.444010627123937
"COc1ccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCC(C)CC4)o3)c3ccccc32)cc1
",3.1534,0.436412992877,3.2229978756397997
"C[C@@H]1OCC[C@@H]1C(=O)NCC[S@@](=O)Cc1ccccc1
",1.4765,0.873114714512,3.5471405607119357
"C[C@H]1CCC[C@@H](C[NH3+])N1c1cc[nH+]cc1Cl
",1.1434,0.840128814272,5.2308394434217105
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)C2CCCC2)cc1
",2.4145,0.801570036981,3.037731091530992
"CC[NH+](CC)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)C1
",1.0225,0.75658873346,4.151798095579574
"O=C(CCc1ccc(-c2ccc(F)cc2)o1)NC1CCCC1
",4.0771,0.8704953476649999,1.977044991802142
"Cc1ccccc1Cc1noc(C[NH+]2CCC(N3CCCC3)CC2)n1
",1.61192,0.905392957823,3.435814229939636
"CC(C)CN1CC2(CCN(C(=O)[C@H]3CCCCn4nnnc43)CC2)CC1=O
",1.4377,0.8073612851749999,4.034566269510904
"Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)NCCc2ncnn2C)C1
",1.77332,0.858456885692,2.8857496082000686
"COc1ccc(C)cc1NC(=O)C[C@@H]1N=C(N/C(N)=N/c2cccc(C)c2)N=C1[O-]
",1.37364,0.513335810712,3.5373793014597483
"CCOCCOc1cc(C)ccc1CNC(=O)N1CC[C@H](C)[C@H](O)C1
",2.32262,0.741588240042,3.055109017436834
"CCc1cc(CNC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)on1
",3.62294,0.736107031337,2.291031016396424
"CCn1nc(C(C)C)cc1C(=O)NC[C@@H](c1sccc1C)[NH+](C)C
",2.01192,0.8073875068780001,3.94091054946559
"CS(=O)(=O)NC1CCN(C(=O)NCCN2CCOCC2)CC1
",-0.9582,0.709419473201,2.2662561115291897
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C1CCN(C(=O)C3CC3)CC1)C2
",3.393,0.729159306763,4.0869634803356805
"O[C@@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccc(F)c1
",1.7437,0.8358645179909999,4.028460754340954
"C[C@@H]1CCCC[C@@H]1OCCNC(=O)CSc1nc2sccc2c(=O)n1C
",2.7986,0.440547562681,3.2285851145016964
"O=C(NCC1CC1)c1ccc(NC(=O)c2ccccc2)cc1
",3.0787,0.8792592940539999,1.511813467076866
"ClCc1cc2cccnc2cc1Cl
",3.627,0.640440447993,2.099285488054564
"Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1
",4.2505,0.453889352871,2.4888297324703785
"O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
",-0.9774,0.5476449764119999,3.8279389224806164
"C[C@@H]([NH2+]C1CCC(C(N)=O)CC1)c1cc(F)ccc1O
",1.1998,0.7844596136130001,3.7707366285485584
"C=CCN(CC=C)C(=O)[C@H](C)Nc1cccc(F)c1C
",3.13512,0.7655771193080001,2.978518866310795
"C[C@@H](CNC(=O)c1cc(F)c(F)c(F)c1F)Oc1ccccc1F
",3.5794,0.498490868504,2.7087178867436954
"Cc1sc(C(=O)Nc2cn(C)nc2-c2ccccc2)cc1[N+](=O)[O-]
",3.61752,0.564210887164,2.3796334928533938
"CCC(CC)(NC(=O)[C@@H](C)[NH+]1[C@@H](C)CC[C@H]1C)C(=O)[O-]
",-0.7445,0.7046062621610001,5.425200298436575
"C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1cccs1
",3.1784,0.8981502696279999,2.4075361380682843
"Cc1ccc(CNC(=O)Nc2ccccc2CN2C[C@H](C)O[C@H](C)C2)s1
",3.98742,0.804082087037,2.9887416633582458
"CCC([NH3+])(CC)CN1C[C@@H](C)OC[C@@H]1C
",0.8963,0.768087449633,4.436166779184989
"C[C@@H]1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)C[C@@H]1O
",2.7818,0.8986471287450001,2.5419318033832816
"CCOC1CCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1
",2.09022,0.577515852959,2.459099260638995
"CCc1nn(C)cc1C(=O)N[C@H](Cc1ccc(F)cc1)C(C)C
",3.1187,0.878043125097,2.8088714153217644
"CCc1cccc(CC)c1NC(=O)C(=O)N[C@@H](CC)c1ccncc1
",3.4124,0.776342708232,2.7103973840190783
"Cc1ccc2nc(SCc3nc(Cc4ccccc4)no3)n(C)c(=O)c2c1
",3.50802,0.381933713496,2.2574052517788488
"C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(OC(F)F)c2ncccc12
",3.3661,0.89273475131,3.0121310970129738
"C[C@H](c1cccnc1)N1CCN(Cc2cnc(-c3cccnc3)s2)CC1
",3.4789,0.6774161629009999,2.8644612317116898
"COc1ccc(O[C@H](C)CNC(=O)[C@@H](C)SC)cc1
",2.3302,0.8351559060379999,2.7655520417754094
"O=C(NCC1(CO)CC1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
",1.7168,0.585493060702,2.7105361206502785
"CCCC[C@@](CC)(C[C@H]1CCOC1)C(=O)[O-]
",1.7495,0.670463552396,3.932514268596536
"CCc1ccc2oc([C@H](C)N3CC[NH2+]CC3)nc2c1
",1.3302,0.91540274773,3.9670815249333864
"CC1=CC(=O)N(C2C(C)(C)C2(C)C)C1=O
",1.7361,0.618733316767,3.128040395311194
"CC1CCC([C@@H](O)[C@@H]2CN3CCC[C@@H]3CO2)CC1
",2.0368,0.821071740821,3.746936656588028
"C[C@H]1C[C@H](C)CN(C2=NC([O-])=C3C(=NC(=O)[C@H](C#N)[C@@H]3/C=C/c3ccccc3)N2)C1
",1.90348,0.8186307328820001,4.655067613402542
"CCc1ccc(OC(=O)OCC(C)C)cc1
",3.4204,0.566281416437,1.8234260977259549
"CC(C)(C)c1n[nH]cc1CNc1ccccc1OCC(=O)N1CCOCC1
",2.5569,0.8130020903599999,2.6741471406591995
"C[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1)C1CC1
",1.2697,0.804641556566,2.357074530646461
"Cc1cc(NC(=O)[C@@H](C)[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)on1
",-0.12288,0.764384079953,4.220431700530656
"CCc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)s1
",4.2066,0.746225215469,2.7256369738104755
"CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
",2.3656,0.799242015637,2.0031729555038758
"COc1ccc(N2C[C@H](NC(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)CC2=O)cc1OC
",3.3231,0.776202329718,3.3874954864368654
"C[C@H](CCc1cccn1C)NC(=O)N1CCC[C@H](O)C1
",1.5125,0.8859422278489999,3.170429290937344
"CC1(C)CN(C(=O)CNC(=O)c2ccc(F)c(F)c2)CC[S@]1=O
",1.0641,0.903809950049,3.2484607098981564
"COc1cc(OC)cc(C(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c1
",3.61578,0.805111974594,3.0922846987012798
"COC(=O)c1n[nH]c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12
",3.012,0.488373980527,2.210284258694429
"Cc1ccccc1Cc1nc(CS(=O)(=O)c2ccccc2F)no1
",3.08182,0.701085864338,2.277524885437984
"C=CCCCN(C)C(=O)N[C@H](C)c1cccc(-n2cccn2)c1
",3.5409,0.612975823924,2.8968868675618284
"Cc1onc2c(=O)n(C)nc(C(=O)[O-])c12
",-1.40658,0.603374213017,3.25469004188084
"Cc1cc(OC[C@H]2CO2)c(C(C)C)cc1Cl
",3.54942,0.733282612659,2.6457463584322696
"CON(C)C(=O)c1ccccc1SCC(=O)NC(C)C
",1.9367,0.647309582252,2.187987590263232
"Cc1cnc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)cn1
",1.41262,0.934792325791,2.376502710036771
"CCC[NH2+][C@@H](c1cnn(C)c1)[C@H]1CCOC2(CCCC2)C1
",2.174,0.906604527958,4.945961492968413
"C#CCN1CCN(C(=O)NC[C@@H](C)Cn2cccn2)CC1
",0.4796,0.8187075581550001,3.044390537505373
"Cc1ccc(C[NH2+][C@@H](C)c2cc(F)ccc2O)s1
",2.72582,0.8725855926170001,3.7215729584497352
"C[C@@H](CC(=O)N(C)c1ccccc1)[NH2+][C@@H](CO)c1cnn(C)c1
",0.4585,0.795049325863,4.003312231431827
"O=C(Nc1ccc(-c2c[nH+]c3n2CCC3)cc1)c1ccc2[nH]ccc2c1
",3.649,0.570386749873,3.048613105847277
"CCC[C@]1(C)CCC[NH+](CC2CCOCC2)C1
",1.8981,0.797074066982,4.754976388218488
"O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
",0.7696,0.817759015346,3.70642720137614
"CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1F
",5.4752,0.422077496055,2.057772329358663
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)Sc2cccc(F)c2)C1
",3.108,0.602999286523,2.838950212201059
"Cc1cc(NC(=O)CN2CCN(C(=O)NC3[C@H](C)CCC[C@H]3C)CC2)no1
",2.07342,0.841908025223,3.2097614643243544
"Oc1ccc(C2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1
",4.19,0.8650610870379999,2.2009056901335966
"CCCc1cc(NC(=O)NC(C)(C)c2ccc(F)c(F)c2)n(C)n1
",3.7076,0.8499194570890001,2.57693552588351
"[NH3+][C@@H]1CCCC[C@H]1Nc1ncc(Cl)cn1
",1.095,0.805785422512,3.8957049455535024
"Cc1ccc(NC(=O)N[C@@H](C)[C@@H]2CCCO2)cc1S(C)(=O)=O
",2.08752,0.890808234656,2.9766943252601354
"CC(=O)N1CCc2ccc(NC(=O)c3cc(C)cs3)cc2C1
",3.21342,0.910982603366,2.24981938696343
"CC[C@@H](C)N/C(N)=[NH+]/Cc1cc(Br)ccc1OC
",0.7411,0.564207200527,3.6067630808987134
"CCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)cc1
",4.104419999999998,0.549084118641,2.5013242842019583
"CC(C)(C)n1cc(NCc2cnc(C3CC3)s2)cn1
",3.5841,0.904838027428,2.8661296401863456
"c1ncn(-c2ccc(C[NH+]3CCC(OC4CCOCC4)CC3)cc2)n1
",1.0102,0.8927383360879999,3.616989082330488
"CCN(C)C(=O)NCCCOC1CCOCC1
",1.2334,0.7235787482449999,2.4044425433790177
"COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3ccc4c(c3)OCO4)c21
",3.59202,0.434811454967,2.5462808490956874
"Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1
",4.8360400000000014,0.6048128318029999,2.2250445472134306
"Cc1ccc(CC(=O)NCc2ccnc(-n3cccn3)c2)cn1
",1.82962,0.785574307132,2.278217844156382
"CC[C@H](C)[C@H](NC(=O)CCl)C(=O)[O-]
",-0.494,0.641629196485,3.631414634166121
"CCC(=O)N1CCC([NH2+]CCNC(=O)CC2CCCC2)CC1
",0.6473,0.690386675038,3.2465541264175264
"Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1
",2.8340400000000003,0.587669681031,2.1726863577805524
"Cc1nnc(CSc2ncc(-c3ccccc3)n2-c2ccccc2)o1
",4.52302,0.474526275859,2.2421335646589693
"Cc1ccccc1OCCN(C)C(=O)Nc1ccc(N(C)C)[nH+]c1
",2.41782,0.8853341811750001,3.0833074308556903
"C[C@@H](NC(=O)NCCOc1cccnc1)c1cccc(N2CCCC2)c1
",3.1210000000000004,0.740145768575,2.5549355968202647
"CCOc1ccc(-n2c(CCC(F)(F)F)n[nH]c2=O)cc1
",2.4542,0.922104912081,2.382912585949411
"Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(CC(=O)NC3CCCCC3)c(=O)c12
",4.5857199999999985,0.42550436415,2.5708732721187677
"Cc1noc(C2C[NH+](CC(=O)NC[C@@H]3CCCO3)C2)n1
",-1.34468,0.737339083505,4.055447206391769
"COC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
",1.54932,0.573061818597,2.3685340549194738
"O=C(NNc1ccccc1)c1ccncc1Cl
",2.4919,0.818868868589,1.8944502553099432
"C[C@@H](O)c1ccc(F)cc1OC[C@H]1COc2ccccc21
",3.434,0.916942454935,3.0288361269670863
"C[C@@H](NC(=O)/C=C/c1ccsc1)c1nc2ccccc2[nH]1
",3.515,0.7073664526629999,2.813588053268301
"COc1cccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)c1OC
",2.512,0.536369022921,2.265089867163466
"O=c1oc2ccccc2cc1-c1cnc(-c2ccccc2)o1
",4.115,0.501185440371,2.096026789139419
"CC(C)C(=O)N[C@H](c1ccco1)c1cc(Cl)c2cccnc2c1O
",4.0484,0.7210952322840001,2.9689549334627654
"Cc1cc(C)c(/C=N\n2c(C)cc(C)c(C#N)c2=O)c(C)c1
",3.14428,0.787745205487,2.6431911537969266
"CCC(O)(CC)CNC(=O)C(=O)Nc1ccc(OC)c(C)c1
",1.60942,0.7028321078640001,2.2734378291554656
"COCCO[C@H](C)C(=O)Nc1nnc(-c2ccc(C)cc2C)s1
",2.8119400000000003,0.782610858009,2.7162875554316543
"Cc1cc(CC(=O)N2CCCc3cc(F)cc(F)c32)no1
",2.7831200000000003,0.849653360035,2.5092522253865384
"C[C@H]1Cc2cc([N+](=O)[O-])ccc2N1Cn1nc(-c2ccncc2)n(C2CC2)c1=S
",4.12789,0.34500882857,3.3038526078251986
"CC(=O)Nc1ccc2nc(NC(=O)c3ccncc3Cl)sc2c1
",3.5554,0.7409409717290001,2.104272317352532
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)C[C@@H](C)c1ccccc1C
",3.68462,0.838129365185,3.6835941539775514
"[NH3+]C1(CC(=O)N2CCN3C(=O)NC[C@H]3C2)CCC1
",-1.2229,0.68191746582,3.896206189218967
"C[C@@H]1CCC[C@](C[NH2+]CC2CC[NH2+]CC2)(N(C)C)C1
",0.0337,0.7464473998800001,5.467168116726102
"C[C@H](NC(=O)Nc1cnn(C)c1)[C@@H]1CCCO1
",1.1091,0.839299642253,3.1411681268370124
"O=C(c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2C=C(c3ccccn3)N=N2)CC1
",3.004,0.728787359869,3.180397795069201
"CC(C)[C@H](C#N)N1CCN(C(=O)c2sccc2OC(F)F)CC1
",2.65548,0.821679918756,3.192412074662423
"O=C1O[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)c2ccccc21
",4.2575,0.7305732161290001,2.8366297911522502
"COc1cccc(C(=O)N2CC[C@@H]([NH3+])[C@H](C)C2)c1
",0.7877,0.855920132913,3.2883174709883694
"CCC(=O)[C@H](CC)C(=O)OC
",1.1647,0.460980278695,2.780672088535269
"COc1ccc2c(CCNC(=S)Nc3cccc(Cl)c3)c[nH]c2c1
",4.359,0.567393779253,2.0632281217157704
"C[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)c1c(F)cccc1Cl
",2.9995,0.7536563205619999,2.6794731883422127
"COc1ccc(CNC(=O)NCc2sccc2C)c(OC)c1OC
",3.08172,0.7953297789239999,2.247803642107126
"Cc1cccc(NC(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)c1
",2.24674,0.876015475645,2.1709808408150124
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Cn1ncc(=O)c2ccccc21
",1.5925,0.8846834288490001,3.611985005317635
"CCc1ccsc1CNC(=O)NCc1ccccc1CN1CCCC1=O
",3.4323,0.766984388742,2.4810301048482764
"CCC1=NN2C(=O)C=C(CSc3ncn[nH]3)N[C@@H]2S1
",0.9664,0.816773508637,4.38567844801031
"C[C@@H]1CN(C(=O)c2ccc(CNC(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)C[C@@H](C)O1
",1.7482,0.598115425105,4.261356013147768
"CC(=O)Nc1ccc(F)c(NCc2csc(CCc3ccccc3)n2)c1
",4.6379,0.609699307527,2.118908874079045
"FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)[nH]n1
",4.087,0.810556565529,2.7120932909840665
"COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCC[C@@H](C)C3)c2)cc1
",4.0458,0.6830312984260001,2.5563645309021226
"C[C@@](NC(=O)c1scnc1C1CC1)(C(N)=O)c1ccccc1
",2.151,0.889369123873,3.152593136807249
"Cc1nc(C2(NC(=O)N[C@@H]3CCCc4ccc(F)cc43)CCC2)no1
",3.27312,0.880458598835,3.160198077410195
"Cc1cc(Cl)ccc1NC(=O)c1cnc2c(-c3ccc(F)cc3)c(C)nn2c1C
",5.36636,0.479369694718,2.238758938615243
"CC1(C)CCC[C@@H]([NH+]2CCCCCCC2)[C@@H]1[NH3+]
",1.0246,0.695547743096,5.255354665298551
"C[C@@H](NC(=O)C(=O)Nc1ccc([S@@](C)=O)c(F)c1)c1ccco1
",1.972,0.838938471452,3.246008763025234
"COCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",3.1267,0.827727630378,1.946587405062978
"Cc1cc(C)cc([C@H](C)NC(=O)NCCCc2c(C)noc2C)c1
",3.90128,0.763855268474,2.7272505602240606
"CCOc1ccc(N2CCN(CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1
",3.9829,0.609846373613,2.276429536140652
"FC(F)(F)c1nnc2ccc(NCc3cn4ccsc4n3)nn12
",2.4644,0.620327952865,2.9085411715752323
"COC(=O)Cn1nnnc1S[C@H]1CCC[C@H](S(C)(=O)=O)C1
",0.294,0.724478140848,3.622540424049314
"CCC(CC)n1[nH]c(=O)c2c1N=C(O)CS[C@@H]2c1cccc([N+](=O)[O-])c1
",3.8699,0.587738070273,3.7984498680753265
"CC(C)CC(=O)Nc1cccc(CNC(=O)N2CCOCC[C@H]2C)c1
",2.9916,0.851327970206,2.6358833180850123
"C[C@@H](Oc1ccc(Oc2cc(-n3ccnc3)ncn2)cc1)C(N)=O
",1.7072,0.7452046794399999,2.8662562762471686
"C=CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1
",3.0061,0.624871246462,2.2938155126188047
"C[C@H](C1CC1)[NH+](C)Cc1ccc(F)c(F)c1
",1.778,0.803701842196,4.111684523922605
"O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O)c1ccccc1
",4.7945,0.325978664846,3.265726175275587
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NCCOc1c(C)cccc1C
",3.06124,0.7204285762039999,3.5083077076856886
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC1
",1.8124,0.919238762261,2.166382968874899
"C[C@H](NC(=O)N1CCC(N2CCNC2=O)CC1)c1ccc(Cl)s1
",2.6617,0.870742376459,2.9892662758458552
"CCCCNC(=O)[C@@H](C)[S@@](=O)Cc1cc(C)ccc1C
",2.8569400000000003,0.780453513466,3.0690426609007133
"C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)c1ccco1
",3.1942,0.839944286444,2.968897897937522
"CC(C)CCO[C@@H]1CCN(C(=O)Cc2csc(-c3cccs3)n2)C1
",4.0777,0.715861831902,2.9226763431368017
"Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)o2)c(Br)c1
",4.2197,0.562914323819,2.9742396289900874
"CC(C)(CNC(=O)/C=C/c1ccc2ccccc2n1)NC(=O)OC(C)(C)C
",3.6675,0.767059917156,2.512202884914944
"C[C@@H]1Cc2ccccc2N1C(=O)CSCc1cc(=O)n2ccsc2n1
",2.967,0.7006943628200001,3.0066773840190777
"C[C@@H](c1ccccc1Cl)N(C)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1
",1.1779,0.8142397713230001,3.949045886493528
"Cc1ccc(CCC(=O)N[C@@H](c2ccc(Cl)cc2)c2noc(C)n2)o1
",3.77124,0.702616110874,2.9265218043874413
"Cc1ccc(CN(C)S(=O)(=O)c2cccc(C(=O)N(C)C)c2)o1
",2.11052,0.841607404116,2.1560827010135366
"CC(=O)NCc1ccnc(OCc2ccccc2)c1
",2.2967,0.894160646507,1.810209502965076
"CCN(C(=O)c1cc(C(C)C)nn1C)[C@H]1CCCC[C@H]1C
",3.5843,0.82905074303,3.3700617140116207
"Cc1cc(C[NH+]2CCCC2)cc(Oc2ncccc2C#N)c1
",2.2327,0.942896374,3.6014411456482947
"Cc1ccc(-c2nnc(CN3C(=O)[C@H](C)SC3=S)o2)cc1
",2.79382,0.80588396175,2.922995713515805
"COc1cc(CCNC(=O)c2cc(C)no2)ccc1C
",2.27254,0.909889539832,2.0181649712156133
"CCc1c(C(=O)N(C)Cc2cccs2)cnn1-c1cccc(Cl)c1
",4.4218,0.646859074448,2.310820813039792
"C[C@H](CNC(=O)[C@](C)(O)c1ccccc1)n1nc(-c2cccs2)ccc1=O
",2.5567,0.6837667438070001,3.3255972942838703
"CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nc1[O-]
",3.6042,0.491512081899,3.1929175736293978
"CCC[C@H]1CN(C(=O)c2cccc(Nc3ccc(C)nn3)c2)CCO1
",3.16972,0.892514963689,2.775552384019077
"CN(C)c1ccc(CNC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)cc1F
",2.7613,0.821261960211,2.9092837780121266
"Cc1cc2ncn(CC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)c2cc1C
",4.78284,0.445225094878,2.5638472308977125
"O=[N+]([O-])c1cnc(Cl)nc1NCc1ccccc1
",2.6503,0.5196404977610001,2.105560222372006
"c1ncn(C2CCN(c3nc(C4CC4)no3)CC2)n1
",1.38,0.838608772061,2.835226965502539
"C[C@H]([NH2+][C@H](C)C(C)(C)C)c1cccnc1
",2.1406,0.811131742838,4.065723317646526
"CC[C@H](C)NC(=O)N[C@H](c1ccccc1)C(F)(F)F
",3.3877,0.850832843257,2.8196385541318314
"CCN(C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C1CCCC1
",1.2865,0.894994778261,2.2779404669458727
"CCN1C(N)=[NH+]C[C@]1(C)c1cc(F)c(C)cc1F
",0.21922,0.8122045476790001,4.213025227680503
"Cc1ccc2oc(C(=O)N[C@@H]3C=C[C@H](C(=O)[O-])C3)cc2c1
",1.16562,0.868280002989,3.7553956054547015
"CC[NH2+][C@@H](Cc1ccc(CC)s1)[C@@H]1CN(C(C)C)CCO1
",1.9141,0.838340109542,4.241562228662001
"Cc1ccccc1N(C)C(=O)[C@@H](C[NH3+])CC(C)C
",1.86202,0.855994274613,3.2913040738343518
"C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCN(C(=O)c4ccco4)CC3)c2C#N)C1
",1.3169799999999998,0.79983303044,3.9813057125517983
"CCN(Cc1ccccn1)C(=O)c1cc(C)nc2ccc(OC)cc12
",3.60912,0.696485524186,2.127972579621929
"CCc1nn(C)cc1CNC(=O)c1cc2c(s1)CC[C@H](C)C2
",3.0988,0.92986398014,3.0824547159473066
"Cc1ccc(-c2nc(CCNC(=O)NC[C@H](O)c3cnn(C)c3)co2)cc1
",1.95882,0.593651311684,2.9463069548353022
"C[C@H]1C[C@@H]([NH2+]C2CCC(O)CC2)CS1
",0.7473,0.7265407530239999,5.117685784534747
"Cc1nc(C)n(C[C@@H]2CCCC[NH+]2Cc2cc(=O)n(C)c(=O)n2C)n1
",-1.07006,0.803572480537,4.589559595554368
"O=C(CCSc1ccccc1)Nc1cccc(F)c1
",3.9466,0.808692254684,1.657894258209831
"CCCc1cc(NC(=O)NCc2nccn2Cc2ccccc2)n(C)n1
",2.9391,0.680040827403,2.3753784125405843
"C[NH+](Cc1ccc(CO)o1)Cc1nc2c(s1)CCCC2
",1.3221,0.883831016259,4.114015683286924
"Cc1nn(C)c2ncc(C[NH2+]C[C@@H]3CCN(c4ccccc4)C3)cc12
",1.86662,0.7787275910860001,3.5078929793826195
"Nc1c(C(=O)CSc2ccc(F)c(F)c2)c(=O)[nH]c(=O)n1C1CC1
",1.7069,0.634802513746,2.5018787211497813
"CS[C@H]1CC[C@H](NC(=O)c2cccnc2OCC(C)C)C1
",3.1303,0.8653410340909999,3.2281997775537885
"COc1cc(C(=O)Nc2ccc(C)cc2Cl)cc(OC)c1OC
",3.92652,0.869017895443,1.7701155971496585
"CCN(c1nc(Cl)ncc1Cl)[C@@H](C)COC
",2.6446,0.763486659198,3.2541753387542727
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](Cc2csc([C@@H]3CCCO3)n2)C1
",1.9887,0.827089295663,4.850137814607017
"C[NH+](C)[C@H](CNC(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1)c1cccs1
",0.8815,0.6686350441100001,3.8680871593283994
"CCOC(=O)N[C@H](C(=O)NC1CCC(CC)CC1)C(C)C
",2.8421,0.786450192242,2.5280309018778446
"COC(=O)[C@H](NC(=O)C[C@@H]1CCOc2ccccc21)c1ccc(C)cc1
",3.2817199999999995,0.823872104219,2.9496730562896385
"COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C)cc1S(=O)(=O)N1CCCCC1
",4.59262,0.571265313916,2.220115241529399
"CS(=O)(=O)CCC[NH2+]Cc1cc(Br)ccc1F
",1.0863,0.8067555620360001,3.4193692574258403
"COC(=O)c1cccc2c1CCCN2C(=O)c1ncccc1C(F)(F)F
",3.48,0.749007868275,2.4223967971559692
"COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)cc2)c1
",2.676,0.6322021753399999,2.632333100789122
"O=C(Cc1nc2ncccn2n1)Nc1cccc(OC(F)(F)F)c1
",2.2041,0.7915266048370001,2.454207917112191
"O=c1c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc2n1CCc1ccccc1
",4.1207,0.378323071871,2.3705152716458566
"C[C@H](NC(=O)c1cccnc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1
",3.8249,0.6550656895279999,2.935409826246186
"CCc1nnc(-c2cccn2CC(=O)NCc2ccc(C)cc2)o1
",2.72532,0.752772489274,2.2584027036555696
"C[C@@H](C(=O)NCCC1=CCCCC1)N1CCN([C@H](C)C(N)=O)CC1
",0.873,0.6868861565659999,3.111826871948587
"CCN(Cc1ccoc1)C(=O)/C=C/c1cn(C)c2ccccc12
",3.8332,0.650858331918,2.5072250876591475
"Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1
",2.4971400000000004,0.714800106723,2.590768767675071
"Cc1nc(N2CCC(C)CC2)ncc1-c1ccnc(N2CC[NH+](C)CC2)n1
",0.81302,0.879231302143,3.4842508139090285
"COCc1cccc(C(=O)N2CCSC(C)(C)C2)c1
",2.8006,0.846497371896,2.4420611351065205
"Cc1cc(NC(=O)c2ccnn2C)n(-c2ccccc2C(F)(F)F)n1
",3.18532,0.7782875016840001,2.4285147813271437
"Cc1cnc(CCNC(=O)N[C@H]2CCC[NH+](C)C2)s1
",-0.02968,0.748039452063,4.427316834674818
"Cc1cc(NC(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)OC(C)(C)C)on1
",3.14012,0.8591484695899999,3.4370627924853148
"Cc1cc(Cl)c(Br)cn1
",2.80592,0.631963257613,2.342893391840942
"CC(C)[C@@H]([NH3+])Cc1nc([C@H]2CN(C)CCO2)no1
",-0.1183,0.836556422688,4.265196855603755
"O=C(/C=C/c1cccc(Cl)c1)OCc1cccc([N+](=O)[O-])c1
",4.0048,0.348683508715,2.000208965127204
"C[C@@H]1CCCC[NH+]1C1CN(C(=O)CN(C)c2ccccc2)C1
",0.7909,0.905170499255,4.1008785932502105
"COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccc(Cl)cc3Cl)C2)cc1
",3.2098,0.70798847199,3.043608248718117
"COc1cccc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1OCc1ccccc1
",3.07911,0.517020069048,2.400955332467392
"COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2nc(C)cc(N3CCCC3)n2)cc1
",4.24664,0.529783221624,2.2588768734187603
"CSc1nc2nnc(-c3ccnc(C(C)C)n3)c(C)n2n1
",2.13002,0.687792744293,2.8835419255169135
"N#Cc1ccccc1-c1ccc(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)cc1
",4.40658,0.38207894369,2.5070380164805304
"CC[C@@H]1CCCCN1C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
",3.8919,0.753045108357,2.478742119670468
"CC[C@@H](C)N(C)C(=O)N1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",1.6098,0.8012779714689999,4.055326784330627
"C[C@@H](O)c1nc2ccc(F)cc2[nH]1
",1.7553,0.7072277900339999,2.667488974774338
"COC[C@H](NC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1F)C(N)=O
",0.6848,0.824591867377,3.356383365509753
"CC[C@@H]([NH3+])[C@H](c1sccc1C)N(C)C[C@@H]1CCC[NH+]1C
",0.72702,0.8112491864040001,5.6292605566399105
"Nc1nc(Cl)cc(Oc2cc(Cl)c(Cl)cc2Cl)n1
",4.4647,0.6255341964500001,2.382766760371821
"CCCCn1c(SCCC(C)C)n[nH]c1=O
",2.5097,0.7476221412019999,2.367935538285394
"CCCC(C[NH3+])(CCC)N1CC[NH+]2CCC[C@@H]2C1
",-0.0698,0.705338753359,5.695729018499683
"Cc1ccc(CNC[C@@H]2CC[C@H]3CCCC[C@@H]3[NH2+]2)s1
",2.43072,0.870441244859,4.439278162286311
"Cc1nn(CCC(N)=S)c2nc(-c3ccccc3)ccc12
",3.08292,0.742542766594,2.228189774278324
"CCOc1ccc([C@@H]2CCCN2C(=O)N[C@@H]2CCCn3c(C)nnc32)cc1
",3.36682,0.8797484224940001,3.195868409201342
"CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1CCC[NH+](C)C
",-0.6212,0.761130305113,4.299704199362251
"c1ccc2c3c([nH]c2c1)C1(CC[NH2+]CC1)NCC3
",0.8661,0.640139411467,4.126521061013837
"CN(C)C(=O)N1CCC[C@H]1C#N
",0.65598,0.5412485946369999,3.0653249207887345
"C[NH+](C)CCCn1c(=S)[nH]c2cc(Br)cnc21
",1.39099,0.8456992573919999,3.848633521284092
"O=C(NCc1ccsc1)C(=O)Nc1ccc(N2CCSCC2)cc1
",2.5562,0.820234270743,2.29818247431969
"COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2)cc1
",4.69212,0.506875450507,2.079781903936759
"CC(C)n1ncc(C(=O)O[C@@H](C)[C@@H]2CCCO2)c1C1CC1
",3.0657,0.7734108624989999,3.6273865778954684
"N#C/C(=C\c1ccc(NC(=O)c2ccc(Cl)nc2)cc1)C(N)=O
",2.37958,0.510664281749,2.186442417204603
"Cc1c(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)nnn1-c1cccc([N+](=O)[O-])c1
",0.27932,0.602829468794,3.939168534460116
"COc1cccc(-c2noc(CNc3cc(NC(C)=O)ccc3F)n2)c1
",3.4548,0.688090837401,2.1052359343701053
"CCCCS(=O)(=O)NC(C)(C)Cc1ccccc1C
",3.03562,0.826462414945,2.3114172693163724
"Cc1noc(C)c1NC(=O)c1c(-n2cccc2)sc2c1CCSC2
",4.18524,0.731917578167,2.9720033725518924
"O=C1C[C@H](C(=O)N2CCCCC[C@H]2c2ccco2)CN1CC(F)(F)F
",3.1341,0.82302734244,3.2403349515027684
"C[NH2+]C[C@@H](c1ccccc1)c1ccc(C)cc1C
",2.62854,0.843118112968,3.104520306866024
"COc1ccc(Cl)cc1NCc1cc(=O)n2ccsc2n1
",3.0301,0.7933865651469999,2.2687174665860166
"Cc1ccc(-c2nc(C)c(C(=O)N[C@H](C)c3c(C)noc3C)s2)o1
",4.11578,0.740055883934,3.0987260846995865
"C[C@@H]1CCCN(C(=O)NCCSCC(C)(C)O)[C@@H]1C
",2.3205,0.764496680017,3.4380620835435973
"Cc1ccccc1-n1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
",4.79594,0.593275129298,2.5686148789112253
"c1cnc2ccc(CN3CCC[C@@H]3c3ccnc(Nc4nccs4)n3)cc2c1
",4.562,0.516682097509,3.0387666595380667
"COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N2CCCC[C@H]2CCO3)cc1OC
",4.125,0.7398370295730001,2.6610052187741324
"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)CNC(N)=O
",1.47392,0.785070411795,2.0009971396543538
"Cc1ccccc1[C@@H]1C[C@H](C)N(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)C1
",3.56542,0.735644181274,3.6787227760652472
"Cc1nnc(C[NH+](C)Cc2c(C(C)(C)C)nn(-c3ccccc3)c2Cl)n1C
",2.47502,0.7307298328190001,3.83932903275738
"C[C@H](NC(=O)C1CCC1)c1ccc(Cl)s1
",3.3788,0.8498020052580001,2.5005862835319057
"COc1cccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccccc2)c1
",4.2518,0.677090616365,2.4688562337384194
"CCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)C
",3.4644,0.874389423054,1.9559898157107405
"CC(C)[C@H](O)CNS(=O)(=O)CC1CCC1
",0.7228,0.7250194898100001,3.0051983199007903
"CC[C@H](Cn1nnn(-c2ccccc2)c1=O)NC(=O)c1ccco1
",1.2306,0.7433629096400001,2.8587833665481717
"O=S(=O)(NC1CCCC1)c1cc(F)ccc1F
",2.1857,0.908947616688,1.9453471055721447
"CC[NH+](CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1
",0.6511,0.8030536679960001,3.5033362764703373
"O=C(CCNC(=O)Nc1ccccc1)NNC(=O)c1cc(Cl)ccc1Cl
",2.9662,0.580419547892,1.8839228508967467
"CC[NH+]1CCC(NC(=O)C[NH+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)CC1
",-1.0498,0.632053309908,5.174198700353302
"CCC(=O)N1CCc2cc(C(=O)Nc3cccc(C)c3)ccc21
",3.54642,0.920113301972,1.8926029682401049
"C[NH2+][C@@H]1CCC[C@@H]1CN1CC[NH+]2CCC[C@@H]2C1
",-1.2888,0.664550132509,6.145825049382736
"C[C@H](NC[C@H](O)c1ccsc1)c1nc2cc(Cl)ccc2n1C
",3.6724,0.7273723936290001,3.210934920793634
"Cc1cccc2c(=O)n(CCC(=O)NC3(C(N)=O)CCCCC3)cnc12
",1.39942,0.852963605494,2.492899457851438
"CCCc1ccccc1N[C@H](C)[C@@H](C)C(=O)[O-]
",1.8255,0.822156708037,3.3725234362015604
"Cc1ccncc1NC(=O)NC[C@@H](O)CO
",-0.13527999999999998,0.591646375378,2.626418679134824
"O=C([O-])[C@@H]1CCCN(c2cnnc([O-])c2Cl)C1
",-0.8301,0.717009017644,4.018063597113433
"Cc1cccc(C=NNC(=O)c2sccc2-n2cccc2)c1
",3.61112,0.565831550446,2.3813613379559886
"CCCCNC(=O)c1cccn(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1=O
",3.92812,0.567096837109,1.9812734897517643
"O=C([O-])Cn1c2ccccc2c(=O)c2cc(F)ccc21
",1.0437,0.662607972703,2.399811949237592
"CCCN[C@]1(C#N)CC[C@@H](N2CC[NH+]3CCCC[C@@H]3C2)C1
",0.55388,0.810515819025,5.2555783805342475
"CCOC(=O)c1c(C[S@](=O)Cc2ccc(Cl)cc2)oc2c(F)c(F)c(F)c(F)c12
",5.2682,0.215065332042,3.376873542586641
"O=c1cc(COc2ncnc3sc4c(c23)CCC4)c2cc3c(cc2o1)CCC3
",4.3541,0.466151875564,2.6772583324291137
"C[C@H]1CCCN(S(=O)(=O)NCCN2CCN(c3ncccn3)CC2)C1
",0.1649,0.790370710698,2.833023537865232
"C=Cn1ccnc1[C@H](O)c1ccc(OC)cc1
",2.0739,0.878064457651,2.967555229682992
"COc1ccc(-c2nnc(SCCS(C)(=O)=O)n2-c2ccccc2)cc1
",3.0796,0.571304323657,2.062434479068651
"C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1csc2c1CCCC2
",4.1975,0.786122441789,3.362124001684521
"CCCc1nnc(NC(=O)NCCCn2cnc3ccccc32)s1
",3.0521,0.637795614493,2.3114015951988094
"Cc1ccc(N[C@H](C)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
",2.55952,0.422722156559,2.6842767151227584
"N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCCC1
",2.50588,0.927015685149,2.8247408455575407
"CC(C)c1ccc(CCC(=O)N2CCOC[C@@H]2C2CC2)cc1
",3.38,0.8180085661609999,2.663554964086265
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)NC[C@H](O)c2ccc(Cl)cc2Cl)C1
",1.3916,0.647342030545,4.1436602005268375
"C[C@H](c1ccco1)N(C)C(=O)CCC(C)(C)C
",3.6253,0.780261639234,2.8718988835291466
"COc1ccccc1/C=C(/C(=O)NC[C@@]1(O)CCSC1)c1ccccc1
",3.22,0.5969963904810001,3.060549791152249
"O=C(COC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1C1CC1)NC1CC1
",3.4919,0.744751676989,2.3231160279251992
"Cc1c(C(=O)NNC(=O)[C@H](C)Oc2ccccc2F)oc2ccccc12
",3.10882,0.6951027402399999,2.548111274819268
"O=C(N/N=C/c1ccccc1)[C@@H]1C=C(c2cccc3ccccc23)N=N1
",4.1654,0.540308095058,3.140888004938464
"CCOc1ccc(NC(=O)c2cnn3c(=O)c4c([nH]c23)CCC4)cc1
",2.1623,0.765437250875,2.5253550823304884
"COC(C)(C)c1noc([C@H]2CCC[C@@H]2O)n1
",1.5795,0.854625751277,3.678906226638493
"CC(=O)c1csc(N2C(=O)c3ccccc3C2=O)n1
",2.1463,0.6224186858990001,2.200450975454853
"CC(C)(CCl)C(=O)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
",2.173,0.6865194433089999,2.416457441793021
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1c1cncc(CCl)n1
",0.8613,0.829447370972,5.085250330118479
"Nc1cc(-c2c[nH]nc2[C@@H]2CCCC[NH+]2CCCOc2ccccc2)ccn1
",2.6329,0.5504217081939999,4.29385458317163
"Cn1cccc1-c1cc(C(=O)NCc2ccco2)n(-c2ccc([N+](=O)[O-])cc2)n1
",3.309,0.3936139497240001,2.483258804746434
"CCc1nc2ccccc2n1C1CCN(c2ccc(C#N)cn2)CC1
",3.70688,0.7134851561319999,2.329636694553882
"COc1cccc([C@H](CO)NC(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1
",0.626,0.642025718438,5.212953144651209
"Cn1ccc(C[NH+]2CCC(CCc3ccc(O)cc3)CC2)cc1=O
",1.5186,0.882907757665,3.510430128404733
"O=C([O-])CCNC(=O)CCN1C(=O)c2ccccc2C1=O
",-1.0711,0.705830268216,2.3397722676470245
"Cc1noc(C)c1CC(=O)O[C@H](c1ccccc1)c1nccs1
",3.62324,0.652047522305,2.942768018718368
"O=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1
",0.7286,0.838721364049,3.2362762400772085
"CC[C@H]1CCCC[NH+]1Cc1nnc(-c2ccc(C#N)cc2)o1
",1.95568,0.941674598888,4.2488604791062885
"CC[C@@H](C(=O)Nc1cc(C)on1)N1CCN(C2=[NH+]C[C@H](C)S2)CC1
",-0.11038,0.8119762281980001,4.210870378398239
"COc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1
",2.97432,0.458281089062,2.3860185765664528
"O=C(NCCc1cccs1)N[C@@H]1CCCC[C@H]1CO
",2.1409,0.7774106213199999,2.968749142367127
"O=C1CCC[C@H]1[C@H]1CCCC[NH+]1CCC(F)(F)F
",1.7454,0.829870201551,4.930663413984479
"O=S(=O)(CCC1CC1)NCc1cccc(CO)c1
",1.3984,0.794277285706,2.1637477336842217
"CCc1cc(N2CCC(c3nnc(C[NH+]4CCCC4)n3CC)CC2)ncn1
",1.2131,0.838192464931,3.7024971400269218
"O=C(CCc1ccc2c(c1)OCCCO2)N1CCCC1
",2.4029,0.8502287956640001,1.9771317015192071
"COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(Cl)cc1Cl
",4.66679,0.603190634887,2.3584373288768976
"C[C@H]1CCC[C@](O)(c2cc(Br)ccc2F)CC1
",4.376,0.7310915649330001,3.034688810143068
"COc1ccc(Cl)c(NC(=O)C(=O)N2CCN(Cc3cc(C)on3)CC2)c1
",1.92792,0.804414487503,2.2710575407853906
"COc1ccc(C2=NO[C@H]([C@@H]3C=C(C)N=N3)N2)c(OC)c1
",2.0495,0.923751363893,4.190207665428625
"CO/N=C(/C(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1)c1ccco1
",1.1021,0.653048079375,3.5166735938603884
"COc1ccc(NC(=O)c2ccc(=O)n(Cc3c(F)cccc3Cl)c2)cc1
",3.95,0.6972522732879999,1.9964263666963211
"O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc([N+](=O)[O-])s1
",3.4265,0.555111197861,2.3909933787430635
"CCN(c1ccccc1C)c1cccc(Cl)c1C[NH2+]C
",3.49962,0.8728589403820001,3.0271440920947343
"CCNC(=O)c1ccc(N[C@H](C)[C@@H]2CCCO2)nc1
",1.8107,0.856078397913,3.0286193987773835
"CCCOc1ccccc1C=NNc1nnc2c(n1)[nH]c1c(C)cccc12
",4.04932,0.3854035577610001,2.5621244039022866
"CC(C)OC[C@@H]1CCC[C@H]([NH3+])C1
",1.2121,0.690632185493,4.199084277732965
"COC(=O)C(Sc1ccc(O)c(C)c1)(C(F)(F)F)C(F)(F)F
",3.82912,0.496427134035,3.013786269274668
"CC[NH+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
",0.465,0.598373063685,3.7037643832035685
"O=C(CSc1nnc(C2CC2)s1)N1CCC[C@H]2CCCC[C@H]21
",3.6888,0.7646381348450001,3.2000662483370585
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ncn[n-]1
",0.6008,0.865298164181,4.248171519989504
"Cn1cccc1C(=O)OCc1nnc(-c2ccc(Br)o2)o1
",2.7876,0.6676495720560001,2.606374389662939
"O=C(/C=C/c1ccc(C(F)(F)F)cc1)O[C@@H]1CCCC1=O
",3.3834,0.622060078037,2.7812172483807083
"O=C1/C(=C/c2ccco2)C(NC(=O)C(F)(F)F)=NN1c1ccccc1
",2.7018,0.8435630960320001,2.7000424449678526
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",3.4629800000000004,0.613127645927,1.7993886698853672
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",4.4866800000000016,0.777039836391,3.0240721886093342
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",4.88844,0.290766915988,2.368358458039843
"Fc1ccc(N2CCN(c3cccc(F)n3)CC2)nc1
",2.0814,0.789502995671,2.1764985540121278
"O=C(CNCC(F)(F)F)N(Cc1cccc(O)c1)C1CC1
",2.0351,0.849294631418,2.3895156852094974
"CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(N4CCC(C)CC4)n3Cc3ccco3)ccc21
",4.4282,0.34032940240500004,3.1611731337086866
"C[NH2+][C@@H](c1cccc(Cl)c1F)[C@H]1CCCc2cccnc21
",3.2285,0.912256390442,3.913194588505548
"CCCC1(C[NH2+][C@H](C)c2ccc(N3CCC(O)CC3)cc2)CC1
",2.8524,0.8057199449410001,3.6195623705204127
"CCC[C@@H](C(=O)NNC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1
",2.5577,0.807652107493,2.9390736883062716
"C#Cc1cccc(NC(=O)N[C@@H](COC)c2ccc(F)c(F)c2)c1
",3.4553,0.807520779978,2.7540522928198254
"CCC(=O)N[C@@H]1CCCN(C(=O)c2c(Cl)cccc2Cl)C1
",3.1242,0.914030918343,2.5043634022268595
"O=[N+]([O-])c1c(NNc2ccccc2)ncnc1Nc1ccc(F)cc1F
",3.8456,0.439655762468,2.3163860383202093
"CSC[C@@H](C)NC(=O)N1CCC[C@@H](COc2ccccc2)C1
",3.2385,0.8601752449529999,2.9283286109744218
"C#CCNC(=O)C1CCN(S(C)(=O)=O)CC1
",-0.5926,0.702700508066,2.319399280357276
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",5.04244,0.168814890055,2.8034883731911258
"CCCC(=O)NC[C@@H]1CCC[NH+](Cc2cc(C)n(-c3nccs3)c2C)C1
",2.2618400000000003,0.7816100733679999,4.338389896206477
"C[C@H]1CCC[C@@H](NC(=O)CCOc2ccc([N+](=O)[O-])cc2)[C@@H]1C
",3.3046,0.6325547916950001,2.975516107120244
"C[C@@H](O)CC[NH+](C)C[C@@H]1C[C@@H]1c1ccccc1
",1.0757,0.766252731193,4.453398126305813
"C#CCS/C(N)=N\N=C\c1ccc(F)cc1
",1.8407,0.378481276542,2.918643859963716
"C[C@@H](C(=O)Nc1nccs1)[NH+]1CCC(OC[C@H]2CCCO2)CC1
",0.713,0.814506449259,4.3952621991413565
"CCN(C(C)=O)[C@@H](c1cccnc1)c1cc(C)cc(C)c1
",3.65624,0.834363826864,2.8518851528899902
"O=c1c2ccccc2sn1-c1ncc(Br)s1
",3.2712,0.6794410075599999,2.8532474720038508
"C[C@@H](Cc1ccccc1F)NC(=O)Nc1ccccc1F
",3.7175,0.8600449648280001,2.226724266318934
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",4.9626,0.565218823959,2.7170138434625386
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",4.3151199999999985,0.638025229195,2.742414341759538
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",2.40522,0.8199381002249999,2.0461677196931247
"CCCOc1ccc(NC(=O)N(CC)Cc2cccs2)c(C)c1
",4.89932,0.7495901054430001,2.0742879386543063
"CC(=O)Nc1ccc(NC(=O)CN2CCOC[C@H]2C#N)cc1
",0.80788,0.871839786726,2.7464688598679032
"CCC(C)(C)NC(=O)[C@@H](Sc1ccccc1OC)C(C)C
",4.1167,0.740942937498,2.837064823219661
"CC(C)(C)[C@@H](NS(=O)(=O)c1cccc(C(N)=O)c1)c1ccccc1
",2.8512,0.865827724024,2.5307138630750567
"C=CCNC(=O)NC(=O)CS[C@@H](C)C(C)=O
",0.7089,0.6864048431919999,2.978538359454504
"O=C(COCC1CC1)N1CCCCC[C@@H]1c1ccccc1
",3.5569,0.808608510275,2.4348639675179857
"CS[C@@H]1CCC[C@H]1N(C)C(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.59152,0.911496667281,3.732053269824229
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",2.97902,0.620399490216,2.496195631947664
"Cc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21
",4.97271,0.5687334329029999,2.495241795138819
"CCn1nc(C)c(CNC(=O)NNC(=O)CC2CCCCC2)c1C
",2.32064,0.722636907831,2.409408923393002
"O=C(NCCNc1cnc2ccccc2n1)c1c(F)cccc1F
",2.7499,0.703124804916,2.1246267839231296
"CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccc(F)cc1
",2.1152,0.820724367494,2.8107185436224182
"O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ccc2ccccc2n1
",2.9392,0.413410014624,2.1817853640206297
"CNC(=O)C1CC[NH+](C[C@@H](O)Cn2cnc3cc(C)c(C)cc32)CC1
",0.05494,0.7372199004180001,4.084796285117978
"c1cc2c(cc1Cn1cc([C@@H]3CCC[NH2+]C3)nn1)CCCO2
",1.0922,0.935127993833,3.8897159385956264
"CC[C@@H](Oc1ccccc1Cl)C(=O)N1CCC(C(N)=O)CC1
",2.2213,0.904636741363,2.5157131872486134
"Cc1ncc(C[NH2+][C@H](C)c2ccc(Cl)cc2)s1
",2.92952,0.8988759456290001,3.6892109989137607
"C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cccc([N+](=O)[O-])c1
",2.4796,0.492476858019,3.2788404195949687
"C/C(=N/OCC(=O)N/N=C/c1ccco1)c1cccs1
",2.232,0.656337080203,2.6060014717840096
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",2.7589,0.725452193156,2.2902614864371333
"CC(C)n1ncc2cc(C[NH+]3CC[C@H](Nc4ccccc4)C3)c(Cl)nc21
",2.9349,0.6726294748810001,4.189868765229346
"CCc1cccc(NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1
",3.24432,0.790226354545,2.593507172268735
"CN(Cc1cc(Br)cs1)C[C@H]1CCCC(C)(C)[C@@H]1[NH3+]
",3.3792,0.87303494001,4.052213876094938
"O=C(/C=C/c1cccs1)NCC(=O)N1CCCC1
",1.4999,0.8459412054180001,2.1897950117907303
"Cn1cc[nH+]c1C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.0533,0.790536087431,4.182175872072517
"Cc1occc1C(=O)N1CCC([C@@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)CC1
",3.19862,0.8613389700570001,3.9927429654143576
"CSc1nc(C)c(CCC(=O)NC[C@@H]2CCCO2)c(=O)[nH]1
",1.0280200000000002,0.6137231493190001,3.0261542532811236
"C[C@@H](CNC(=O)C1CC[NH+](C)CC1)Oc1ccc(Cl)cc1
",1.1482,0.8673468843809999,3.6428009286396636
"C=C(C)CN(CC)C(=O)Cn1cnc2c(cnn2-c2ccccc2C)c1=O
",2.31522,0.629482549629,2.497058884914944
"CCN(CC(C)(C)O)C(=O)Nc1ccn(CCc2ccncc2)n1
",2.1455,0.8170029902079999,2.6627790726467357
"CC(C)C[C@H]1C[NH2+]CCC12CCCCCC2
",2.9564,0.7355069992190001,4.6817362225382215
"COc1ccc([C@@H](NC(=O)c2cnc(C(C)(C)C)nc2)c2ccncc2)cc1
",3.6971,0.714345392421,2.7534985415800737
"COC[C@H](C)NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",1.4042,0.8678061042820001,3.1692768948933665
"CCC(=O)Nc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)c(Cl)c1
",3.8974,0.6687416567600001,2.149918489639852
"COc1ccc([C@H]2[C@@H]3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1
",5.7738,0.466398568595,3.78344468015252
"NC(=O)c1c(Cl)cccc1NCC(=O)N1CCC[C@H]2CCCC[C@H]21
",3.032,0.867124128679,3.001812007357516
"O=C(Nc1nc(Cc2nc(-c3cccs3)no2)cs1)C1CCCCC1
",4.3642,0.6870583561470001,2.4153077850331908
"O=C(Cc1cccc(C(F)(F)F)c1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
",4.0018,0.7318713230670001,3.5657815915621947
"CCCn1c(C[C@H](O)c2ccc(C)s2)nc2ccccc21
",4.09232,0.741561914023,2.73510438365922
"CC[C@H](C[C@@H]1CSc2ccccc21)[C@@H](C)[NH3+]
",2.9226,0.8475175900740001,4.2704315402639725
"N#Cc1ccc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)cc1
",3.11068,0.921627947325,2.0653853123512214
"C[C@@H](O)[C@@H](C)SCCOc1c(Cl)cccc1Cl
",3.8747,0.781678784162,3.2139037037600886
"C/C(=N/Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1ccccn1
",4.14458,0.497491592571,2.867527970564796
"Cc1ccc([S@@](=O)CC(=O)N[C@H](C)c2ccccc2)nc1
",2.37502,0.922830719895,3.0902545363543084
"C[NH2+]C[C@H](C)C(=O)NCC#N
",-1.54452,0.512883321698,4.502994653900939
"N#Cc1ccc(CSC[C@@H](O)CO)c(F)c1
",1.28378,0.824207603953,2.9064256721418165
"CC[C@H]1CCCCN1C(=S)Nc1ccc(Cl)c(Cl)c1
",4.9547,0.743712597608,2.5184759621942394
"CCN1CCN(CC(=O)O[C@@H](C)c2ccc(Cl)cc2)C(=O)C1=O
",1.6349,0.609498389532,2.75979669004704
"COCC(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cc(C)no1
",2.20602,0.8112046381460001,3.2487721810363386
"CNC(=O)[C@H](C)CN(C)C(=O)Nc1ccc(C)c(C)c1
",2.1492400000000003,0.8886303826649999,2.588588967907313
"Cc1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)c2ncccc2c1
",4.138719999999998,0.71576773566,2.4656739061714195
"CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)c1
",1.951,0.815541214898,2.313253694631543
"CCCC[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1
",1.5784,0.794842673621,3.985079370950042
"O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1
",3.656,0.807914243516,1.879293344576416
"O=C1OCCN1CC[NH2+]C1CCN(c2cccc(N3CCNC3=O)c2)CC1
",0.2006,0.7640645976229999,3.4368788342820333
"CC(C)C(=O)NCCNC(=O)C1=Cc2ccccc2OC1
",1.3508,0.81252101885,2.2909828642392096
"Cc1ccc(N2CC[C@@H](C(=O)NCCC(=O)OC(C)C)C2=O)cc1
",1.80582,0.641064205347,2.6458393714128743
"Cc1c(C[C@H](C)Cl)c(=O)oc2cc(O)ccc12
",2.97682,0.653855367881,2.9228696527599136
"C[C@H]([NH2+]CC1(CS(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
",2.4426,0.866576855337,3.9404882422179077
"Cc1nc(Cl)cc(NC2CCN(C(=O)OC(C)C)CC2)n1
",2.8597200000000003,0.8627840294750001,2.428683673482567
"O=C(c1cncc(N2CCC[C@]3(CCOC3)C2)n1)N1CCOCC1
",0.9559,0.815105673833,3.6481906251353453
"CCn1nccc1C(=O)N1CC[C@H](Oc2cc(N(C)C)ncn2)C1
",1.0525,0.826678856904,3.1801564631446717
"CCS[C@H]1CC[C@@H](NC(=O)N[C@@H](c2ncc(C)s2)C2CC2)C1
",3.87602,0.8001779421349999,3.9543416578344064
"CC[NH+](CC)[C@@H](CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1
",0.4225,0.655314497015,5.201365720733539
"Cc1cccc([C@@H](O)C[NH2+][C@H](C)C2CC[NH+](C)CC2)c1
",-0.09498,0.7131732414849999,5.0835845107175635
"COc1ccc(-c2nc(CSc3nc4ccccc4n3C)co2)cc1
",4.5292,0.472872212892,2.1712158304864424
"Cc1csc([C@@H](C)Nc2nc3cc([N+](=O)[O-])ccc3o2)n1
",3.67402,0.5676314352390001,3.059873158105113
"Cc1ccc(CCNC(=O)C[C@H](O)c2cccc(F)c2)c(C)c1
",3.22494,0.8463332580290001,2.4691337092778074
"C[C@@H](C(=O)N1CCc2[nH]c[nH+]c2C1)N(c1ccccc1)S(C)(=O)=O
",0.5682,0.8919829390289999,3.877186161935783
"O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(F)c(F)c2)cs1
",4.1777,0.514578992616,2.129627592730257
"Cc1ccccc1OCCn1c([C@@H]2CCCO2)nc2ccccc21
",4.27522,0.674704330814,2.5586244989613807
"C[C@H]1C[C@@H](C)C[NH+]([C@@H]2CCC[C@@H]2C[NH3+])C1
",-0.0422,0.662738178282,6.069256828126324
"Cc1nnc(NC(=O)[C@@H]2CC(=O)C(OCc3ccc(Cl)c(Cl)c3)=CO2)s1
",3.50802,0.7872850208959999,3.3133218122270662
"CCOC(=O)C1=C(C)N=C2SCC(CC(=O)NC3CCCCC3)=[N+]2[C@@H]1c1ccccc1C
",4.28212,0.493364929252,3.652017983222312
"COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+](C)C)c23)cc1
",2.0225,0.707726395352,3.0940722988235425
"CN(C)[n+]1cc(NC(=O)CSC2=CC=C(N)CC2)on1
",0.3517,0.779532380895,3.844084476710118
"COc1ccccc1NC(=O)CSc1nccn(-c2ccc(Cl)cc2)c1=O
",3.6253,0.621910630448,2.0755329548450145
"CCCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
",4.8457,0.420776642639,2.0857750528533074
"CN(C)C(=O)C1CCN(C(=O)CCSc2nc3ccccc3s2)CC1
",3.1053,0.741999019772,2.27288720584078
"COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCCC1=O
",1.7708,0.7628602331119999,2.649371690100038
"COc1ccc(NC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1F
",2.2091,0.8866862732790001,3.0026368155416585
"CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(NC(N)=O)cc1
",2.248,0.602288065962,2.260654263526611
"Cc1ccc(-n2c(C)cc(/C=N/NC(=O)C(=O)Nc3ccc(C(C)C)cc3)c2C)cc1
",4.61476,0.345879908528,2.2367367984145616
"CN1C2=Nc3ccccc3S[C@@H]2CC(=O)N1CC[NH+](C)C
",0.4145,0.898367140677,4.544105752629234
"Cn1cc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cn1
",3.3129,0.7461858983040001,2.2849851116823263
"CC(C)CN(C)C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
",2.3398,0.809451753337,2.243932012040561
"O=C(/C=C/c1ccccn1)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2F)C1
",4.0302,0.674345898384,3.024549827589526
"CC(C)(C)OC(=O)N1CCC[C@H](C(N)=S)C1
",1.9196,0.72022381883,2.6766295682457137
"C[C@@H]1CCN(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)C[C@@H]1O
",3.4635,0.850406070616,3.1574760068344774
"Cc1ccc2ncc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2c1
",3.45662,0.575373073068,2.287454436435372
"NC(=O)Cn1cc(C(=O)N(Cc2ccc3c(c2)CCO3)C2CCCC2)nn1
",1.2833,0.8356436009970001,2.5909182695303308
"COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CCCC(=O)[O-])C2)cc1
",1.3898,0.726659022721,4.158462484722051
"Cc1ccsc1C(=O)N(C)C1CCN(c2cccc(F)c2)CC1
",3.93662,0.82120987104,2.253003441612888
"COc1ccc(-c2nnc([C@H](C)OC(=O)c3cnn(C)c3)o2)cc1
",2.3967,0.664135003485,2.737053069479513
"O=C(CCN1CC[NH+]2CCC[C@@H]2C1)c1ccc(Cl)cc1
",1.2757,0.8558190801000001,4.184869628186301
"CCCNC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
",2.6272,0.8806039886399999,2.073678159253566
"CN1C(=O)/C(=C\Cl)c2ccccc21
",2.2427,0.580457790441,2.454701288470366
"COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1
",1.5782,0.793365698899,1.7516104819860538
"O=C([O-])[C@H]1CC[NH+]1CCc1ccccc1
",-1.3638,0.697065625607,4.5351493104908895
"C[C@H]1CSC(S[C@H]2CCCC[C@@H]2O)=N1
",2.5144,0.7513991576379999,4.34608634291547
"CSc1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2C)s1
",4.34112,0.77082564844,2.651793906205638
"CC1(C[NH2+][C@@H]2CCCC[C@H]2c2ccccc2)COC1
",2.3127,0.8843689837150001,3.993115296213281
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)N3CC[C@H](O)C3)cc2)n1
",0.31182,0.7067414779510001,3.0112944415263283
"COC1=C[C@@]2(C[C@@H](C)N=C2SC)C(OC)=C([O-])C1=O
",0.8578,0.762618199305,5.250038457630376
"CC[C@H](NC(=O)c1ccon1)c1nc2ccccc2[nH]1
",2.432,0.7621213168709999,2.8635934021198164
"CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)NCc1cccnc1
",3.5833,0.797792956003,2.14456227296594
"NS(=O)(=O)CCSc1nc2cc(Cl)ccc2s1
",2.3303,0.880940157854,2.4246420319223887
"Cc1nc(C)c(C(=O)N2CCC[C@H](COc3ccccc3)C2)o1
",3.22264,0.8557889223299999,2.698729557179906
"Cc1ccc2cccc(NC(=O)C(=O)N[C@@H](CC(C)C)c3cccs3)c2n1
",4.44682,0.614002463983,2.8371844983444237
"CCOc1ccc(NCc2ccc(O)c([N+](=O)[O-])c2)c(C)c1
",3.61962,0.612457513446,2.0077811125461515
"CC(C)CC[C@H](C)NC(=O)c1cc(C(C)C)nn1C
",3.0980000000000003,0.8480522282699999,2.8359295529054136
"COC[C@H](C)[NH+](C)C[C@H](CS)C(C)C
",0.738,0.614168536987,5.133905958300087
"C[C@@]1(Cc2ccccc2)CC[NH2+]C[C@@H]1c1ccc(F)cc1
",3.1254,0.879861059994,3.7608639705988653
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H](C)C[NH+]1CCN(C)CC1
",-0.5589999999999999,0.658144813735,4.629233971050554
"C[NH+](Cc1ccc(-c2nc(=O)cc(CN)[nH]2)cc1)C[C@H]1Cc2ccccc2O1
",0.914,0.605176067078,3.982236974274503
"N#CCN(C(=O)CSc1ccc2c(c1)CCC2)c1ccccc1
",3.82418,0.601423618275,2.2993011966248105
"COC(=O)[C@@]1(N)CC[C@@H](Oc2cccc([N+](=O)[O-])c2C)C1
",1.70502,0.518664163428,3.3896503779792315
"C[C@H](CCc1cccc(F)c1)C(=O)Nc1ccc(F)cn1
",3.5672,0.892199585877,2.5024786339851666
"C[C@H](O)[C@@H](C)C1(C(=O)[O-])CCCCC1
",0.7037,0.7403089782019999,4.0457707221646855
"O=C(NCCc1cccnc1)C1(c2ccc(F)cc2F)CCCC1
",3.5305,0.8899032211799999,2.3051404962977102
"CCc1nc2c(s1)[C@H](N(C)C(=O)NCc1cn(C)nc1CC)CCC2
",3.2204,0.8755584197,3.611380460942154
"CC(C)[C@@H]1N(C(=O)C(F)(F)F)CCN1S(=O)(=O)c1ccccc1
",2.0639,0.8422346714419999,2.9038029952172786
"CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(Cl)c(Cl)c2)n1
",1.3964,0.919468150615,3.2635491287247707
"COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)Nc2nc(C)cs2)c1
",4.87354,0.492689052361,2.1694415665629307
"CC/[NH+]=C(/NCC(C)(C)c1cccc(C)c1)N1CC[C@@H](O)C1
",0.38532,0.569117789748,3.701338912343189
"CC[NH2+][C@@]1(C(=O)OCC)CC[C@H](Sc2cccc(Cl)c2)C1
",2.8698,0.8102709365270001,4.228664184333448
"COc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1cnn(C)c1
",1.9545,0.8680988582379999,2.666080770537878
"C[C@@H]1C[C@H]1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
",1.7735,0.898114143267,3.2073200417366237
"O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCOCC2)c(F)c1
",2.1257,0.8755597135140001,2.3920696917113857
"Cc1nc(C(=O)N2CCCC[C@@H]2c2nccs2)c[nH]1
",2.54202,0.914877239231,3.373640406052268
"Cc1ccccc1NC(=O)C1=Cc2cc(Br)ccc2OC1
",4.17202,0.853342029455,2.1355336204321684
"CCOCc1c(C(=O)Nc2cccc(C(N)=O)c2)oc2ccccc12
",3.3205,0.707729915371,2.0975675958732847
"Cc1nc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)n(C2CC2)c1C
",1.62034,0.817073388609,3.251417533719496
"CN(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
",-0.8471,0.6758207630859999,2.9009163858193574
"COCCN1C[C@]2(CCC[NH+](Cc3ccc(C#N)cc3)C2)CCC1=O
",0.99218,0.880560684709,4.704656813630918
"Cn1cccc(C(=O)N2CCC(CNS(=O)(=O)c3ccccc3F)CC2)c1=O
",1.3551,0.819395796974,2.2938471896330768
"O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",2.9637,0.624551235133,2.4390664224593124
"Cc1cccc(-c2ccc(C(=O)N[C@@H](C)c3nncn3C)c(=O)[nH]2)c1
",1.96982,0.765228032034,2.8340059554476493
"CO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)C1(C)C
",2.4963,0.91012574642,3.529224508929952
"O=C(Nc1nnc2n1CCCS2)c1ccc(Br)cc1
",2.7887,0.908518664866,2.4536805519161256
"Cc1cccc(NC(=O)C(=O)NCC[S@@](C)=O)c1
",0.42822,0.794027942755,2.6552271311341933
"COc1cccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cc(C)c(C)cc3C)C2)c1
",3.72766,0.7157102634110001,2.848829036965196
"O=C(NCc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1
",-2.4633,0.602181475372,3.4746564539790463
"O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)[C@@H]2CCCc3ccccc32)CC1
",2.8198,0.783419340282,2.657057223209815
"C[C@@H](CCc1ccco1)NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
",2.2812,0.6613924824849999,3.9090693934162246
"CCC[C@@H](Br)C(=O)c1ccccc1
",3.4329,0.5704848794690001,2.3855582055435693
"Cc1nn(CC(F)F)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)[O-]
",0.54022,0.777353028324,3.4463366960507567
"Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC(=O)N(C(C)C)C(C)C
",3.73642,0.8733597647169999,3.0184853025711136
"C=CCNC(=O)[C@H](C)N1CCc2c(cccc2NC(C)=O)C1
",1.6938,0.820253426319,2.788307638698802
"O=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCCCCC1
",3.689,0.597661490291,1.7661684443025063
"CCOC(=O)NNC(=O)c1cc2c(C)nn(C)c2s1
",1.33412,0.8228063811190001,2.444512848849961
"O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(O)cc1
",2.1586,0.511705979259,2.9810650604297404
"Cc1ccc(C)c(OCc2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)c1
",5.14304,0.56374544854,3.742404158294175
"Cc1cc(CNC(=O)c2csc(C#CCCO)c2)sc1C
",3.0903400000000003,0.840411484578,2.8653893831440342
"Cc1ccc(CC(=O)N[C@@H](C)c2ccccc2-n2cccn2)cc1O
",3.30622,0.73842431978,2.6651863764351127
"O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
",0.4985,0.8449763920360001,3.2040796671741374
"CNC(=O)c1cccnc1-c1ccc(CO)cc1
",1.6005,0.8665467604970001,1.8841547925077504
"Cc1nc2ncnn2c(C)c1CCC(=O)NCCCc1ccccc1
",2.42274,0.672168795959,2.2074858515612568
"Cc1nn(C)cc1CCC(=O)Nc1ccc2ccn(CC[NH+](C)C)c2c1
",1.3990200000000002,0.680926289701,3.18614982666071
"CC(C)(C)CCS(=O)(=O)N(CC#N)C1CCCC1
",2.52058,0.721395082296,2.828702925991916
"C[C@@H]1CCN(C(=O)OC(C)(C)C)c2nc(CCO)ccc21
",2.8651,0.903242210619,3.1520624808252125
"CCN(C(=O)NCc1ccc(OC)nc1)[C@@H](C)CS(C)(=O)=O
",1.0548,0.8186781399899999,2.938723690166089
"CCCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(C)cc2)cc1
",3.88772,0.580391354477,3.391563239106273
"CC[C@@H](NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1)c1ccncc1
",3.06632,0.8595936372570001,2.6187659448394456
"COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc21
",2.3017,0.549551849332,2.370159729213533
"CC(C)([C@H]([NH3+])CC1CCOCC1)N1CCOCC1
",0.5244,0.814668804499,3.7264623883139882
"Cc1cc(C)c(C(=O)N[C@@H]2CC3(CCOCC3)Oc3ccccc32)c(=O)[nH]1
",2.79454,0.848894472861,3.5880367989814346
"CCOCc1ccc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1
",3.6546,0.752653650475,3.904491139147408
"NC(=[NH2+])NCc1csc2ccccc12
",0.0647,0.49379244922,2.869002893384448
"CCCNC(=O)c1cccc(C[NH2+][C@@H]2CCOC2)c1
",0.6787,0.806816934161,3.5478225039543663
"CN(CC(=O)N1CCCC[C@H]1C1OCCO1)c1ccccc1[N+](=O)[O-]
",1.785,0.599297173683,3.0325189874860334
"CCC[NH+]1Cc2cccc(NC(=O)[C@@H](C)Sc3nnnn3C3CC3)c2C1
",1.4358,0.7256690871960001,4.198195717412299
"Cc1cc(=O)c(C(=O)Nc2ncc(Cc3ccccc3F)s2)nn1-c1ccccc1F
",4.11872,0.489355818271,2.435137619686312
"C[C@H](CCl)CS(=O)(=O)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",3.5502,0.452820310843,3.103231135322998
"CCS(=O)(=O)c1cccc(NC(=O)/C=C(/C)C(C)(C)C)c1
",3.4111,0.849400481101,2.4403308931594427
"C[C@@H]1CCC[C@@](CNC(=O)c2ccc3c(c2)COCO3)([NH+](C)C)C1
",1.3763,0.884515387028,4.0985841793032165
"CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)C[NH+](C(C)C)CC3)n[nH]1
",1.3332,0.712007869991,4.443553462350031
"CCOc1ccc(/C=C2\CC/C(=C\C(C)C)C2=O)cc1
",4.414,0.7248672453139999,2.4809825536331966
"O=C([O-])CCNS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1
",-1.8782,0.695923014422,3.0181504819860567
"CNC(=O)C1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1
",1.1686,0.861213579819,3.4501852056661413
"CC(=O)C[C@H]1CCCCCN1C(=O)Cc1ccccc1Cl
",3.6328,0.8293674889820001,2.511532610517108
"Cc1ccc(N2C(=O)c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3C2=O)cc1
",0.44052,0.736835795795,3.1593931884350352
"O=C([O-])/C=C/C(=O)N(c1ccccc1)c1ccccc1
",1.6574,0.797160117399,2.462536848023017
"Cc1[nH+]cn(C[C@@H](C)[NH2+][C@@H]2CCN(C)C2=O)c1C
",-0.89836,0.7776981016140001,5.545156001600615
"CCN[C@]1(C(=O)OC)CCC[C@@H]([NH+]2CCCC[C@@H]2C)C1
",0.9076,0.765112424743,5.049382779417135
"C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
",3.5061,0.6540296656229999,2.797789224835069
"O=C([O-])C[NH+]1CCO[C@@H](CCc2ccccc2)C1
",-1.3472,0.7420103935969999,4.4439836130002055
"CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1)S2
",3.9003,0.61873982423,3.2501266032183294
"CC(=O)Nc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1
",5.5148,0.360508400294,2.111720055051024
"C=CC[NH+](CC=C)[C@@H](C(=O)[O-])c1ccc(F)c(C)c1
",0.18202,0.7314661794570001,4.621176448833017
"C[C@H]1CC[C@@H](C)[NH+]([C@@H]2CCc3cc(N)ccc32)C1
",1.9594,0.732067349867,4.84722819217663
"Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccncc1
",2.5161,0.401899981543,2.1667970570312267
"COc1cc([C@@H](C)NC(=O)N2CCNC(=O)[C@H]2C)ccc1OC(C)C
",2.0733,0.856528440202,3.0579143761957215
"O=C(CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
",3.1057,0.7943408784110001,1.756948217835113
"CC(=O)Nc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1
",4.2756,0.704306136097,1.9325772033406012
"COc1cccc(CNC(=O)C2=CCN(Cc3cccc(OC)c3)CC2)c1
",3.1523,0.806587243408,2.1387508139090268
"CN/C([O-])=C(\C#N)C(=O)Cc1csc(-c2ccccc2Cl)n1
",1.88998,0.516037588369,3.0518696371363143
"Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1ccc(F)c(C(F)(F)F)c1
",3.38522,0.635238460098,3.0752638713255966
"CC[C@@H]1CN(C(=O)C(C)C)CC[C@@H]1[NH2+]Cc1ccc(Cl)c(F)c1
",2.8256,0.87217601316,4.001652719069192
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cccc(Cl)n1
",0.3355,0.740761087983,3.7054797064671767
"CCN(C(C)=O)c1nc(-c2nc3c(F)cccc3n2C2CC2)cs1
",4.0066,0.693046250502,2.6493235043344505
"C[C@@H]1CC(=O)CCN1C(=O)OCc1ccccc1
",2.3766,0.8062020697840001,2.4799365964587854
"CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)N2CCOCC2)cc1
",3.27852,0.7118857886409999,2.187240937926026
"C[C@@H](CNC(=O)NCc1cc[nH+]c(N(C)C)c1)N(C)c1ccccc1
",1.8908,0.812720528908,3.6637228785245735
"C[C@H](NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CC1
",2.8888,0.8679731451129999,2.9817473275856745
"O=C(c1cc2c(s1)CCCCCC2)N1CCS(=O)(=O)CC1
",2.2777,0.7965402122830001,2.475472851201401
"C[C@H](O)[C@@H]1CCC[NH+](CCc2ccc3c(c2)CCO3)C1
",0.8397,0.867899844998,4.551022732986123
"O=[N+]([O-])c1ccc(Cl)c(/C=C/c2cnccn2)c1
",3.2086,0.618812485409,2.4327421228244948
"Cc1ccc(C(=O)NC2CC2)cc1NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
",4.56812,0.588389498862,2.2420762305403894
"CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)C(C)(C)C
",4.01132,0.8692754052539999,2.3613445199663503
"CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C2=C1CN(c1ccc(F)cc1)C2=O
",2.7309,0.64889225081,2.9560721540435613
"O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1N2C(=O)C[C@H]1CCCCO1
",0.075,0.74465184669,4.770511199652899
"CCn1nc(C(=O)NNC(=O)C(C)(C)CC(C)C)c2ccccc2c1=O
",2.2497,0.803710206673,2.5017409180350896
"CCC[NH+]1CCC(O)(C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.6325,0.78755934049,5.8728725950756075
"CCC1(CNC(=O)N[C@@H](CO)c2ccco2)CC1
",1.8024,0.7274829324330001,3.165791112295888
"Cn1cc(S(=O)(=O)/N=C(\[O-])CCc2ccc(Cl)s2)cn1
",1.2153,0.615363392371,3.2708212499368923
"C[C@@H]1CN(C(=O)Cc2cccc(F)c2F)C[C@H](c2ccccc2)O1
",3.4959,0.842198248968,2.902506577493261
"CCCNC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1
",1.5161,0.859365119342,2.370078308528228
"O=C(Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21)NC[C@H]1CCCO1
",1.9636,0.8577278608159999,2.7315208719922768
"Cn1cc(C[NH2+][C@@H](c2ccc(Cl)cc2)C2CC2)c(-c2cccs2)n1
",4.0167,0.683920401281,3.684658282936132
"C[C@@H]([NH3+])[C@H](c1ccco1)[NH+]1C[C@H](C)[C@@H](C)C1
",0.1218,0.772444340213,5.661793306526874
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCc2sccc2C1
",3.2265,0.895902077958,2.5934784829201756
"O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CC(O)=Nc2nnc(-c3ccco3)n21
",3.5021,0.7119470160870001,3.2632668639173232
"Cc1ccc(NC(=O)N[C@H](C)C[NH+]2CCC[C@H](C)C2)cc1C(=O)N(C)C
",1.52162,0.751531110948,4.2142724677054115
"C[C@@H]1OCC[C@@H]1C(=O)N(C)c1cccc(S(C)(=O)=O)c1
",1.4779,0.855797574801,3.3170939429519954
"CCCOc1ccc(CNC(=O)N(C)CC2CC2)cc1
",3.0268,0.8223180058930001,1.897604531655176
"Cc1ccc2c(c1)OCCC[C@H]2[NH2+]C(C)C
",2.18052,0.814479796901,3.745457700113844
"O=C([O-])c1cc(NS(=O)(=O)c2ccc(Br)cc2)cc(C(=O)[O-])c1
",-0.0231,0.7763860742640001,2.838456894561924
"Cc1ccc(Cl)cc1NC(=O)N(C)Cc1ccccc1F
",4.45142,0.8538087189110001,1.8130311535886692
"CCC(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",2.8353,0.911630495266,3.173867932526832
"COc1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1
",0.5749,0.634158571722,2.9450090180816098
"C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1
",3.0243,0.519485423822,3.0755668789112267
"Cc1noc(CNC(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)n1
",2.49992,0.879129759405,3.413588477945749
"Nc1cnccc1SCc1nc(-c2ccccn2)no1
",2.4011,0.735998490607,2.446143174791698
"COCCN1CC[NH+](Cc2ccc(C(=O)N3CCCC3)cc2)CC1=O
",-0.2039,0.80153741705,3.609721614788308
"CCc1ccc(NC(=O)[C@H](C)CC)cc1[N+](=O)[O-]
",3.1418,0.635403408147,2.4302896507574285
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)NNC(=O)CC2CCCCC2)C1
",2.7144,0.6160158496589999,3.087182921814236
"CCc1nc(CCNC(=O)Nc2ccc(F)c(-n3nnnc3C)c2)cs1
",2.49292,0.6890787929559999,2.5127375975717694
"Cc1cc(C)cc(NC(=O)CNc2cccc([N+](=O)[O-])c2)c1
",3.2622400000000003,0.644514741264,1.9126376068714968
"C[C@H](c1ccccn1)N(C)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
",3.0894,0.780677545847,2.608003324255355
"Cc1ccc(C)n1-c1ccc2c(c1)C[C@]1(C(=O)NC(=O)N(C(C)(C)C)C1=O)[C@H]1CCCCCN21
",4.26254,0.616687728968,4.166815229615427
"O=C(N[C@H]1CCc2c(O)cccc21)C1CC1
",1.9057,0.799390342866,2.560186930883076
"C[C@@H](CO)C[NH2+][C@@H]1CCOC2(CCOCC2)C1
",-0.0936,0.74858807038,5.171877575307391
"C[C@@H]1C[NH+](C)CCN1C(=O)Nc1nc(-c2ccccc2)ns1
",0.9558,0.879363755459,4.090117621963433
"Cc1ccc(Br)cc1NC(=O)CCNC(=O)[C@@H](C)n1ccnc1
",2.6600200000000003,0.8073982640970001,2.6805688054316534
"[NH3+]C[C@@H]1CCC[C@@H]1COCc1cc(Cl)ccc1[N+](=O)[O-]
",2.423,0.646837890984,3.671640279948333
"N#C[C@@H]1C(=O)N=C2NC(N3CCC4(CC3)OCCO4)=NC([O-])=C2[C@H]1c1ccncc1
",-0.38632,0.689703632025,4.8941412812800005
"CC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1C(=O)NCc1cccnc1
",3.1714,0.808271659836,2.8888028635906804
"C[C@@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)NC2(CCCC2)C1=O
",2.6407,0.789115114923,3.1118206744279373
"O=C(NC1CC1)c1ccc(N2CCO[C@H](c3ccccc3Br)C2)c([N+](=O)[O-])c1
",3.8274,0.5404011233179999,2.803342942748525
"Clc1ccc(-c2nnc(SCC3CC3)o2)cc1
",3.8921,0.761467959286,2.1203714484025653
"O=C(Nc1sc2c(c1C(=O)NCCCO)CCCC2)c1ccccc1
",2.9914,0.6877130433900001,2.0498704669458743
"Cc1nc(C[C@@H]2CCC[NH+](Cc3c(C)nc4sccn34)C2)no1
",1.43324,0.7931862961470001,4.66506587307936
"O=C(c1cccc(-n2cnnn2)c1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1
",3.3397,0.47947702542,2.967312607150665
"CCn1c(SCC(=O)Nc2ccccc2)nc2cc3ccccc3cc2c1=O
",4.3004,0.301036405207,2.0037545532096708
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
",3.3245,0.571912771372,2.328918218224521
"Cc1cnn(C[C@H]2CCCN2C(=O)C[C@H]2CCCO2)c1
",1.7516200000000002,0.848458216671,3.2233807687698555
"Cc1cc(C(=O)COC(=O)c2ccc(Br)cc2)c(C)n1-c1ccc2c(c1)OCO2
",4.62504,0.395759973175,2.210633589438673
"CC1(C)CC[NH+](C[C@@H]2CCCCC[NH2+]2)C1
",-0.1928,0.653671155683,5.984519614605382
"N#Cc1ccc(SC(F)(F)C(F)(F)F)c(F)c1
",3.94458,0.580065839175,2.823730567854541
"C[C@@H]1CCCN(C(=O)Nc2ccc(F)c(Br)c2)[C@H]1CO
",3.2129,0.851704396402,3.0905636865417403
"S=C1N=CC2=CC=CCN12
",1.1114,0.486905643417,4.021779180999122
"Cc1cc(F)cc(NCC(=O)NC2CC2)c1
",1.82462,0.821140347586,1.983176097725956
"COCc1ccc(CNC(=O)[C@H]2SCCc3sccc32)cc1
",3.5413,0.887932050844,3.020699264644577
"C[C@@H](Cc1cccs1)N(C)C(=O)NC[C@H]1C[C@@H]1c1ccccc1
",4.1242,0.817319573781,3.3135046560712915
"C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(N2CCCC2)nc1
",2.95948,0.899408130728,2.5327023840190783
"CC(=O)Nc1nc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cs1
",0.2354,0.859003881123,3.5390257869598485
"COc1ccc(Cl)cc1C1(CNS(=O)(=O)c2cccs2)CCOCC1
",3.4368,0.788030350756,2.5369294593619074
"Cc1nc(C)n(Cc2cccc(NC(=O)N[C@H]3CC[NH+]4CCCC[C@H]34)c2)n1
",1.27444,0.768571145733,4.379540979416383
"Cc1ccc(CCNC(=O)N[C@H](C)C(C)(C)C[NH+](C)C)cc1
",1.39592,0.70777894801,3.507174016111331
"O=C(N/N=C/c1ccc(N2CCOCC2)cc1)[C@H]1COc2ccccc2O1
",1.8133,0.663768128353,2.7217609558343017
"CCC[C@@H](C)N1C[C@H](C(=O)Nc2ccc(N3CCOCC3)c(F)c2)CC1=O
",2.6379,0.825148238436,3.0164290756603886
"Cc1c(N)cccc1S[C@H]1CCO[C@@]2(CCOC2)C1
",3.00742,0.836382353908,4.268461164335436
"COc1ccc2c(c1)[C@H]([NH2+]CCCC(=O)NC1CC1)CC2
",1.3047,0.751994112089,3.5550389990438367
"CC(=O)Nc1cccc(CNC(=O)c2ccccc2-c2cncnc2)c1
",3.032,0.7354251926690001,2.000745797155968
"O=S(=O)(/N=C(\[O-])c1csc(-c2ccc(F)cc2)n1)C1CCCC1
",2.3285,0.624616951762,3.0367830865833003
"CC[S@](=O)[C@H]1CCCC[C@@H]1NS(=O)(=O)N1CCO[C@H](C)C1
",0.6213,0.812053432524,4.073982989831114
"CN(Cc1cnc2ccccc2c1)C(=O)c1csc(C[NH+](C)C)n1
",1.608,0.7737097760580001,3.1103567858904717
"COc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)cc1Cl
",2.5159,0.615835903526,2.31393761012466
"CCCN1CCN(C(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)CC1
",2.8079,0.755730644375,2.6271581023306934
"CC(=C/c1ccccc1)/C=N/NC(=O)c1c[nH]c2ccccc12
",3.987,0.536088049142,2.2264890267051776
"Cc1cnc([C@H](C)NC(=O)N2CCC[C@H](C[NH+]3CCCC[C@@H]3C)C2)s1
",2.39142,0.8610939605700001,4.714735814228031
"C[C@H](CNC(=O)[C@@H](C)Oc1ccccc1)Oc1ccccc1
",3.0376,0.8450271789980001,2.4672077318535437
"Cc1ncc(S(=O)(=O)Nc2[nH]nc(C)c2C)s1
",1.59226,0.8957267291709999,3.064308722308783
"CC(C)(C)OC(=O)N1CCc2cccc(C[NH+]3CCC[C@H](c4ncc[nH]4)C3)c21
",2.6698,0.853251567548,4.4317000511975815
"CC(=O)CCC1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C
",-0.35200000000000004,0.403592650367,4.593903646968796
"COc1ccc(CNC(=O)N(C)C2CCCCC2)cc1F
",3.3084,0.909095285571,2.0270869059602017
"C[NH+](CCOC(F)(F)F)CC(C)(C)O
",-0.1916,0.689378975775,4.757472887380726
"COc1ccc(N[C@@H]2c3ncccc3C(=O)N2c2ccccc2)c(OC)c1
",3.8699,0.723333705203,2.6904976718106344
"CCCC[C@@H]1C(=O)N(C)CCN1C(=O)Cc1ccc(CO)cc1
",1.5808,0.8739114334729999,2.7180962092778085
"CC[C@H](C(=O)Oc1cccc(C(=O)Nc2ccc(C)cc2)c1)c1c(C)noc1C
",4.95136,0.453891093403,2.7469491890217785
"CCCC[C@@H]([NH2+]C1COC1)c1ccc(F)cc1
",2.0192,0.8098119080930001,3.7191475373752994
"CC(C)c1ocnc1C(=O)N(CC[NH+](C)C)C1CCCC1
",1.3273,0.870471885097,3.701531949344637
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)CCc1cccc([N+](=O)[O-])c1
",-0.1376,0.5539447545239999,3.6602272641171836
"O=[N+]([O-])c1cccc(CCN[C@@H]2CC[NH+](C3CC3)C2)c1
",0.5465,0.600481695286,4.213222957796799
"O=C(CCc1ccc(F)cc1)NC(c1cccs1)c1cccs1
",4.7871,0.6537254466179999,2.113440347026648
"COc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=O)cc2C)cc1
",1.92762,0.909747282597,1.9546792270681264
"Cc1nc(C)n([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1
",-0.39236,0.846003355576,3.1256236144284504
"C=C1C=C[C@H](C(=O)[O-])C(=S)N1
",-0.647,0.5513304046140001,4.946496510664863
"C[C@H](NC(=O)c1cc(-c2cccs2)n[nH]1)c1cccc(C#N)c1
",3.5008800000000004,0.753678009589,2.7857043823547323
"Cc1ccccc1[C@H]1C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2)N=C2CCCC(=O)[C@@H]21
",5.6629,0.605586754407,3.3829416369274714
"CCCN(CC#N)Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2
",2.98398,0.749017069666,2.678251236176642
"Cc1ccccc1[C@@H](CC(=O)Nc1ccc2[nH]ncc2c1)NC(N)=O
",2.6095200000000003,0.57202059424,2.6980466147883093
"CN(CC1CCCC1)C(=O)Nc1ccc(OCC(N)=O)cc1
",2.2046,0.847090094928,1.982599783985764
"N#C[C@@H](C(=O)c1ccccc1SCc1cscn1)c1ccccn1
",4.32048,0.468294970014,3.11393455622806
"N#CCCN(Cc1cccnc1)Cn1nc(-c2ccccc2)oc1=O
",2.27168,0.659328263372,2.5118274216350205
"[NH3+]C[C@@H](c1cncn1C1CC1)N1CC[NH+]2CCCC[C@@H]2C1
",-0.746,0.801761395917,5.491657328475173
"CC1CC[NH+](CC(=O)Nc2ccc3c(c2)CCC3)CC1
",1.4286,0.866847513175,3.413745503614249
"Cc1cc(NC(=O)C2CCN(C(=O)c3sc(C)nc3C)CC2)no1
",2.54726,0.918977635156,2.3116550772391573
"CCOC(=O)Nc1ccc2c(COC(=O)c3cc(C)no3)cc(=O)oc2c1
",3.0148200000000003,0.530046408829,2.4432253545505715
"Cc1cc(C)n2c(=S)n(CN(Cc3ccccc3)CC(F)(F)F)nc2n1
",3.89913,0.607932536212,2.7414179510021235
"CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(O)c2)n2nc(SCc3ccccc3F)nc2N1
",4.7377,0.32198180286600003,3.2916156104794405
"CC[C@H](Nc1ncc([N+](=O)[O-])cc1Cl)c1ccncc1
",3.6014,0.655467995489,2.8540988113657413
"COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccccc1C)CC2
",1.85852,0.809527348222,2.7959593024876486
"Cc1ccc2nc(/C(C#N)=C/c3ccc(C)s3)[nH]c2c1
",4.30542,0.6813674186900001,2.6020769289946752
"Cc1cc(C)n2nc(SCc3cc(=O)c(O)co3)nc2n1
",1.6922400000000002,0.7416832851010001,2.817502812087969
"CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
",4.1027,0.368051865978,2.0614691676263828
"CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC3)cc1OC
",3.4033,0.729343991984,2.064907255533207
"C[C@@H]1C[C@H]1c1ccc(C[NH+]2CCC(c3nncn3C)CC2)o1
",1.494,0.93973825103,4.6754824571282665
"CC(C)NC(=O)Nc1cc(F)ccc1N1CCCCC1
",3.3459,0.874403633775,1.9019858503364928
"COC(=O)c1cccc(COc2cc(F)ccc2[N+](=O)[O-])c1
",3.0995,0.475543510881,1.8955228527731391
"CCC[NH2+]C[C@@H](O)CSc1cccc(F)c1
",1.2521,0.565948151599,3.897423853959999
"O=C(Cn1nnc(-c2ccc(F)cc2)n1)NCC(F)(F)F
",1.1577,0.8711282677490001,2.2307099334295177
"CC(C)NC(=S)N1CCN(c2ccccc2F)CC1
",2.2306,0.8397713267710001,1.9913557650049256
"CCOc1ccccc1NC(=O)c1nnn(-c2cccc(Cl)c2)c1CC
",4.1341,0.68070575781,2.1235989281330987
"CC[C@H](NC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F)c1nccs1
",4.1479,0.805993720695,2.793053628362971
"C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(C(=O)N(C)C)ccc1F
",2.1609,0.823803125964,2.8566910730283013
"COC(=O)NCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
",1.1823,0.814531856258,2.2110602859503974
"CC1CCN(/C(N)=[NH+]/Cc2ccc([S@@](C)=O)cc2)CC1
",0.0512,0.628672541479,3.807248261915192
"CCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1
",0.7863,0.805959588858,3.6085804842902736
"COc1cccc(N2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2=O)c1
",1.3717,0.713630161735,3.6138607093906514
"Cc1ccc(-c2noc(C[NH+]3CCC(NC(=O)Nc4ccccc4)CC3)n2)cc1
",2.4140200000000003,0.622675189889,3.0637896274035787
"COc1cccc([C@H](CNC(=O)c2ccc(=O)n(C)n2)[NH+](C)C)c1
",-0.5955,0.772209533484,3.4957939168674184
"Cc1ccc(NC(=O)CC2([NH3+])CCC2)c(C)n1
",1.19164,0.8346256459010001,3.0586799597669785
"Cc1ccc2cc(CN3CC[NH2+][C@H](C(=O)[O-])C3)c(N3CCOCC3)[nH+]c2c1
",-1.70358,0.734529305738,4.7154941215147765
"O=C(Cc1cnn(-c2ccccc2)c1)N1CCO[C@@H]2CCC[C@H]21
",2.1947,0.875426937781,3.0650160351648594
"O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@@H]1N=NC2=C1CCc1ccccc12
",3.4134,0.692014705328,3.6677653164367214
"COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1
",2.727,0.736114280898,2.5062803673880487
"COc1ccc(Nc2nnc(S[C@@H](C(=O)N3CCCC3)C(C)C)s2)cc1
",4.0294,0.691950112229,2.8103834959339533
"Cc1ncsc1CC[NH+]1CCC(NC(N)=O)CC1
",-0.29038,0.7271150066140001,4.13358194182902
"C[C@@H]1CCc2n[nH]c(C(=O)NCCC[C@@H]3CCOC3)c2C1
",2.081,0.819735064345,3.563619834407186
"COc1cc([C@@H]2OC(c3cc(C4CC4)nc4ccccc34)=NN2C(C)=O)cc(OC)c1OC
",4.3771,0.5342656980830001,3.1930016845556928
"Cc1ccc(CC(=O)NC[C@@H]2COc3ccccc3O2)cc1
",2.49372,0.941947638976,2.3485528704138066
"Clc1ccc(CNCc2cn3cc(Br)ccc3n2)cn1
",3.435,0.7170491011660001,2.455959296717697
"C[C@H](NS(=O)(=O)[C@H]1CS(=O)(=O)c2ccccc21)c1cccc(F)c1
",2.3347,0.898055533459,3.3098678280074525
"Cc1cccc(OCCS/C(N)=[NH+]/C[C@H]2CCCO2)c1
",0.68132,0.46844237567,3.6164923411118566
"Cn1cc(N2CC[C@H](NC(=O)c3ccccc3Cn3cncn3)C2=O)cn1
",0.5952,0.7272510737119999,3.0575822871952507
"Cc1n[nH]c(SCCC(=O)N[C@H]2CCCC[C@H]2C(C)C)n1
",2.92632,0.78562037502,3.5788547971105027
"CN1CCc2nc[nH]c2C12CC[NH+](Cc1cnn(-c3ccccc3F)c1)CC2
",1.2966,0.7272996357100001,4.416356769428176
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)cc1
",4.476,0.369782194282,3.1610190748588
"Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCCCC3)cc21
",1.7755,0.628466297638,2.3206335408565733
"C[C@@H]1CCCN(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)CC1
",3.5765,0.879414027326,2.3047706575180733
"C[NH+](C)C1(CNC(=O)COCC[NH3+])CCCCC1
",-1.7915,0.5017939567409999,4.303008964453453
"CSC[C@@H](C)NC(=O)NCCC(=O)N1CCCC1
",1.0496,0.770583455978,2.7140354199881958
"CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1
",1.9418,0.623534287997,2.230971547974974
"CSc1nc(N2CCCC2)c2c3c(sc2n1)COC(C)(C)C3
",3.8647,0.595544271932,2.7698881923515923
"COCCC[NH+]1CCC[C@]2(CCC(=O)N(CCc3ccccn3)C2)C1
",0.9481,0.758932083125,4.722810501723647
"COC(=O)[C@H]1CN(Cc2cnc(C3CCCC3)s2)CCO1
",2.1745,0.8004464128640001,3.095784017959348
"Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1
",4.04812,0.68922960374,1.6294521505863189
"O=C(CSc1ccc2ccccc2n1)NCc1ccc(C(=O)[O-])cc1
",2.0068,0.69058124853,2.3248627746381807
"COC[C@@H](NC(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1)c1ccccc1
",3.9208,0.752902729752,2.9226863438200006
"C[C@H](O)CN(C)C(=O)N[C@H](C)COc1ccc(F)cc1F
",1.7543,0.847723256962,2.9975692038901633
"CC[NH2+][C@@H]1CC[C@@H](Oc2ccccc2C)C1
",1.87822,0.828642431813,3.933072219341444
"COc1ccc([C@H]2CCCN2C(=O)CCOC(C)C)cc1OC
",3.1824,0.762488419471,2.5371767381239625
"Cc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1F
",3.75902,0.684114172652,2.0068178983150826
"[NH3+][C@H]1CCCCN(C(=O)CCc2n[nH]c(Cl)n2)C1
",0.0137,0.835608664358,3.896341121345662
"CCOC(=O)C1=C(C)C(C(=O)N2CCC[C@H](C(F)(F)F)C2)=N[C@H]1C
",2.51,0.7370324738840001,3.653379300909551
"O=C(COc1ccc([N+](=O)[O-])cc1)OC[C@@H]1CC=CCC1
",2.8731,0.34564159433,2.7164951528899905
"Cc1cccc(NCc2ccc(C)o2)c1
",3.50854,0.8029790256479999,1.804742063347744
"O=C1[C@@H]2[C@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@@H](c1ccc(F)cc1)N1CCCN21
",3.6681,0.677340512431,3.531338126618225
"CCNS(=O)(=O)c1cc(/C=C/C(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1OC
",2.5111,0.7686217761049999,3.1017954304514497
"COc1cccc(NC(=O)CCC(=O)c2ccc(F)c(F)c2)c1
",3.575,0.807885569489,1.7692166960507567
"Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)[C@@H](C(C)C)N3CCCC3=O)cc2Cl)n1
",3.93854,0.632811200419,3.254725920018388
"CCC[C@H](O)CNC(=O)C(=O)Nc1ccc2c(c1)COC2
",0.9325,0.7150451248690001,2.8454126626683465
"Cc1cccc(CNC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1
",2.45872,0.6166811192589999,2.3682809174437285
"O=C([O-])c1ccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)cc1
",1.0994,0.8613142139640001,2.8384336570563797
"C[C@H]([NH2+][C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Cl)cc1
",2.7628,0.855480385287,3.485740254087508
"CC[C@@H]1CC[C@](C#N)([C@]2(O)CCc3cc(Br)ccc3C2)C1
",4.38898,0.82490392987,4.090451066051852
"CC(C)(C)c1nnc(S[C@@H]2C=CCCC2)o1
",3.5679,0.720404597385,3.729300777036922
"O=C(NCc1ccncc1)c1cn(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nn1
",1.9357,0.7331758667270001,3.709181626154496
"OCC1(CSc2nc3ccccc3s2)COC1
",2.3973,0.86411557486,2.6255780418091583
"Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C
",3.65394,0.61273434393,2.9484577029037187
"CC[C@@H](CCO)C[NH2+][C@@H]1CCN(C2CC2)C1
",0.1951,0.668286312021,4.511291751114019
"CCc1c(C(=O)N2CC[C@@H](C(=O)OC)c3ccccc32)cnn1CC(C)C
",3.4086,0.742603831839,3.093936109680457
"Cc1nnc2ccc(N(C)CCCOc3ccccc3)nn12
",2.33802,0.654412911515,2.3187897033406024
"COC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc2ccccc2n1
",3.744,0.510436066381,2.4654764863024368
"COCCn1cc[nH+]c1C1CCN(C(=O)c2sccc2Cl)CC1
",2.6833,0.8249877915070001,3.467692919826981
"CC1CC[NH+](CCCNC(=O)c2cc(C3CC3)on2)CC1
",0.9867,0.779676808421,3.787767466586016
"Cc1nnnn1CC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
",1.40632,0.7813043118809999,3.0408159410258087
"CC[NH+](CC)CCNC(=O)N[C@H](C)c1nc(C)cs1
",0.73642,0.703596492774,4.088249943437957
"COC[C@@H](O)CNc1cc(C)c(N)c(C(=O)OC)c1
",0.7830199999999999,0.529876459841,2.747121245213106
"FC(F)(F)Oc1ccc(CN[C@@H](c2ccccc2)c2cc[nH+]cc2)cc1
",4.2785,0.683910766027,3.3354199449984048
"COc1ccc2c(c1)CCCN2C(=O)C[NH+]1CCCN(CC(F)(F)F)CC1
",1.1273,0.853977902005,3.870801704822158
"CCNc1nc(C)c(C(=O)N(C)Cc2nc(CC)no2)s1
",2.10092,0.882972684356,2.6303266443048496
"CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3ccccc3Cl)n2)cc1
",5.5412,0.488821017181,2.549691920353199
"COCCNC(=S)NC(=O)/C=C/c1ccc(C)cc1
",1.64532,0.492448702402,2.066903515367768
"O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccccc2F)CC1
",2.3143,0.841214676841,2.484793084756697
"COC(=O)c1cc(C(=O)N[C@H]2CCOc3ccccc32)ccn1
",2.1218,0.881821105891,2.597872913823263
"O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1F
",4.6132,0.447359050877,2.05475375898782
"COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1ccccc1Cl
",3.2728,0.610646211787,2.2903099577367723
"CN(C)c1ccc(NC(=O)C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc1
",2.1943,0.7150875069779999,2.421605143216404
"C[C@H]1[C@H](C)CCCN1C(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1
",3.6701,0.89524601718,3.3093002815906565
"CCN(c1nc(Br)cs1)C1CC1
",2.8943,0.809306406533,2.893442260708536
"Cc1cc([C@@H](C)[NH2+]Cc2cnn(-c3ccccc3)n2)c(C)s1
",2.7702400000000003,0.782638923425,3.7484725819522686
"COc1nn(C)cc1C(=O)Nc1nc2c(cc3c4c(cccc42)CC3)s1
",3.5425,0.589378025467,2.6630294894636606
"COc1ccc(C(=O)N[C@@H](C)[C@H]2NN[C@H](SCc3nc4ccccc4c(=O)[nH]3)N2C)cc1
",1.6327,0.43003494586,3.9306228292895984
"O=C(NCCc1nnc2n1CCC2)N1CCN(c2nccs2)CC1
",0.7551,0.8979414599719999,2.557857506048524
"Cc1c(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3cccs3)cn12
",4.809819999999998,0.417161216911,2.792907549221708
"C[NH+](CCS(C)(=O)=O)[C@H](CC(=O)[O-])c1ccccc1
",-1.5730000000000002,0.695502413155,4.435006879923686
"C[C@H](C(=O)NC1CC1)S(=O)(=O)Cc1csc(Cc2ccc(Cl)cc2)n1
",2.9692,0.7698571528929999,2.8494151766612195
"CC(C)Nc1ncnc2sc3c(c12)CCCC3
",3.3904,0.86623928573,2.3750785127667733
"C[C@H]1CCC[C@@H](N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1
",3.241,0.801755759729,2.9875978105249352
"Cc1ccc(-c2ncc(CN3CCN(C(=O)[C@@H](C)O)CC3)s2)o1
",1.73652,0.928512506403,2.954484737384316
"O=C([O-])CNC(=O)Nc1cccc2c1CCCC2
",0.4368,0.829808712624,2.533819045901417
"Brc1ccc(OCCSc2ccccc2)cc1
",4.6202,0.562514064543,1.6484281203020927
"CN(C[C@@H]1COc2ccccc2O1)C(=O)CNC(=O)c1ccc(-c2ccccc2)cc1
",3.3818,0.656019770196,2.5620944668294503
"COc1ccc(-c2nc(NC3CC[NH2+]CC3)cc(-c3ccncc3)n2)cc1
",2.3519,0.729303692405,3.0408715387610985
"CNC(=O)CNc1ccc([N+](=O)[O-])c(N)n1
",-0.2701,0.4948138073100001,2.42629802812114
"CCCC[NH+](CC)Cn1nc(-c2cccs2)[nH]c1=S
",2.3315900000000003,0.7708537631260001,4.530998168290028
"C[C@@H]1OCC[C@H]1C(=O)N1CCC(Nc2ccccc2)CC1
",2.5145,0.927692594863,2.9891429113302634
"C/C(=N\NC(=O)CSCc1ccccc1Br)c1cccc([N+](=O)[O-])c1
",4.1309,0.397424141804,2.2866853021107083
"COc1ccc(NC(=O)N2CCS[C@@H]2C)cc1
",2.6219,0.8766644568240001,2.597571575836838
"CC[C@H]1CCCCN1C(=O)C[C@H]1Sc2ccccc2NC1=O
",3.2806,0.914527212014,3.053642896688708
"COc1ccc(OC(=O)c2ccc(-c3nc(C)no3)cc2)c([N+](=O)[O-])c1
",3.18102,0.291988393532,2.1529517233941142
"CC[C@@H](C(=O)OC)N(C(=O)[C@@H]1C[C@@H]1C)c1ccccc1
",2.6272,0.7735577099940001,3.2325424500506674
"Cc1nn(Cc2cccc(C(=O)Nc3nc(-c4ccccc4)cs3)c2)c(C)c1Cl
",5.57744,0.444822349921,2.103405421984617
"C[C@H](Oc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",3.6542,0.655184469354,2.2135083953192307
"O=C([O-])c1ccc(-c2ccc(Cl)c3ccccc23)o1
",3.1167,0.710152602024,2.442961764037337
"O=C(Nc1ccnn1Cc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2O1
",3.527,0.762200081879,2.617480966737729
"Cc1cccc(OCCCC(=O)N2CCO[C@@H](c3nc(-c4ccccn4)no3)C2)c1C
",3.50754,0.526046311905,2.9828067745217552
"CC(C)Oc1cccc([C@H](O)CNC(=O)C2=Cc3ccccc3OC2)c1
",3.0994,0.826837728551,2.796752518802977
"FC(F)(F)C1=c2ccccc2=[NH+]C1
",-0.8866,0.566258328842,4.02486667308575
"Cc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc(N(C)C)[nH+]c3ccccc23)s1
",3.50972,0.733968101392,4.120225031341613
"COC(=O)c1cc(S(=O)(=O)NCC[NH+]2CCCCCC2)oc1C
",0.11182,0.7335628758689999,3.7823609268199863
"CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)cc1
",4.5601,0.500743524657,2.868532245999834
"Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccccc1
",3.4424,0.502515459966,2.119519751417528
"Cc1[nH+]ccn1CCCC(=O)N[C@H](CO)c1ccccc1F
",1.37972,0.819905321055,3.652708562101152
"COCCNC(=O)[C@H](C)[NH2+]CC(C)C
",-0.6431,0.563735474606,3.9384152574430966
"COC(=O)[C@H](C)[C@H](NC(=O)c1cnc(C)cn1)c1ccccc1
",2.06522,0.858398210303,2.956475933354904
"CCc1ccccc1NC(=O)C[NH2+]Cc1csc2ccccc12
",3.1658,0.70816869721,2.875270197772915
"CCc1ccc([C@H](C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
",3.95662,0.647727316915,2.2509966900470393
"CC[NH+]1CCC[C@H]1CNC(=O)N[C@@H]1CCc2ccccc21
",1.0403,0.771978103072,4.3426399262053135
"CCCC[NH2+]Cc1ccccc1C1CC1
",2.4275,0.685339855059,3.2052000239917517
"COCCn1cnnc1SC[C@@H](O)c1ccc(Cl)cc1
",2.4036,0.7956211807510001,2.8072941699545204
"Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cccc(C(F)(F)F)c2)no1
",3.70072,0.767681615246,2.696173730480528
"C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccc(N(C)C)cc1
",3.4415,0.639895821201,2.6995683124487577
"C[C@H](Cc1ccsc1)[NH2+]C[C@@H](C)Oc1ccccc1
",2.71,0.822656773881,3.785246764744748
"CC[NH+]1CCC[C@H]1CNC(=O)c1sc(-c2ncccn2)nc1C
",0.70552,0.860361172979,4.3322069648234365
"CON(C)C(=O)c1ccccc1NC(=O)CCCn1c(=O)oc2ccccc21
",2.6468,0.631002870848,2.2733214687132968
"C(=N/Nc1nc2ccccc2o1)\c1cccnc1
",2.6688,0.560296321635,2.31361799009448
"COc1ccc([C@@H](CNC(=O)c2cc(OC)ccc2Br)[NH+](C)C)cc1
",2.0819,0.741132904358,3.24544728368463
"COC[C@@](C)(O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",0.6922,0.821166646986,3.00512304873952
"O=C(N[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccccc1
",2.2175,0.942225025419,2.157261764644579
"CC(C)[NH2+]Cc1c(O[C@H](C)[C@@H](C)O)ccc2ccccc12
",2.4597,0.8570103352320001,3.7782595221925517
"CCc1cnc(CN(C)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)s1
",2.1299,0.8859063429520001,3.7252918821549748
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1
",3.681,0.269384075058,2.3878676822250604
"COc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",0.8751200000000001,0.7924447189120001,4.0127171642388575
"C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1cccc(C(F)(F)F)c1
",3.4581,0.514646547065,2.8228648219151715
"O=C(Cn1cc(C(=O)c2ccncc2)c(=O)c2cc(Br)ccc21)Nc1ccccc1F
",4.1678,0.41831573982,2.270889193112888
"CCNS(=O)(=O)c1ccc(C)c(C(=O)N(C)Cc2ccc(Br)cc2)c1
",3.32792,0.758435071115,2.048019788212841
"O=C(CO)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
",1.8717,0.899370228302,1.990060258694431
"Cc1cccc(CO[C@@H]2CCC[C@@H]([NH3+])C2)c1
",2.06472,0.835179916684,3.4851912828865936
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)C[C@@H](O)c2ccccc2)C1
",2.1209,0.841430425932,2.8662395011104707
"Cc1cc(CSCc2nsc(N(C)C)n2)no1
",2.33392,0.831905559471,3.0165838895328636
"CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(NC(C)=O)cc1
",3.78798,0.62902827947,2.095601068952563
"CN(CCC(=O)OC(C)(C)C)C(=O)Nc1c[nH]nc1-c1ccccn1
",2.6672,0.8084221998989999,2.8020117712936994
"O=C(NCCn1cc[nH+]c1)c1ccc(Cl)s1
",1.4471,0.8933518850390001,3.5827110171543515
"Cc1ccc(OCC(=O)N(C[C@@H]2CCCO2)c2ccncc2)c(C)c1
",3.2894400000000004,0.795765975008,2.7058812301729236
"C[C@H](O)C[C@H]1CCCCN1C(=O)c1cccc(F)c1
",2.5913,0.909863885836,2.7936626982452117
"N#Cc1cccnc1-c1cccc(-c2ccn(CCN3CCOCC3)n2)c1
",2.81598,0.696096820628,2.4704238464534054
"CC1(C)SC(=S)N(/N=C\c2cccs2)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1
",5.0971,0.287520475964,3.4224979558343036
"Cc1cccc(N2CC[NH+](CCCNC(=O)C3CC=CC3)CC2)c1
",1.17242,0.615167656185,3.4735864303636443
"O=C(/C=C/c1ccc(F)cc1)NCc1ccc(-n2cccc2)cc1
",3.946,0.685654933411,2.0218528039900185
"CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
",1.52444,0.835537902537,2.417759736960255
"CCCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
",2.8221,0.7373168516799999,2.1277387418021423
"CCOP(=O)(OCC)[C@H](O)c1ccc(Cl)cc1
",3.597,0.787715194473,2.8144211577766374
"CC(C)[C@](C)(O)C[NH2+]Cc1ccccc1-n1cccn1
",1.3427,0.8442318544290001,3.779857602574533
"Cc1cc(C)cc(/C(=C2/OC(=O)c3ccccc32)[N+](=O)[O-])c1
",3.57634,0.47036884029,2.7941654757239576
"Cc1sc2nc(SCC(=O)c3ccc(F)cc3)n(C(C)C)c(=O)c2c1C
",4.76984,0.341928073533,2.3014524580443747
"CCn1cc[nH+]c1C[C@@H]([NH2+]C)[C@@H]1CCc2ccccc21
",1.1564,0.8576603343829999,4.904160609618662
"COc1ccc(NC(=O)CCSc2nnc3c(n2)[nH]c2ccccc23)cc1
",3.6356,0.48407105523,2.235498892704623
"Cc1cc(NC(=O)CN2CCO[C@H](c3ccc(F)cc3)C2)no1
",2.13412,0.938359148114,2.6555568299071783
"COc1cccc(CNC(=O)NCCC(C)C)c1O
",2.2461,0.740975557848,1.9784992393825058
"CCN(CC)C(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",1.7695,0.8386237942929999,2.680829031145961
"Cc1nc([C@H]2CCCN(C(=O)c3ccc(N4CCCC4)nn3)C2)no1
",1.7880200000000002,0.845916885155,2.9735281743246613
"CC(=O)N[C@@H](CC(=O)[O-])c1ccc([N+](=O)[O-])cc1
",-0.08800000000000001,0.597869287613,2.93484061229589
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)Nc1ccccc1N(C)C
",2.9960000000000004,0.6495471332289999,2.9111713036363014
"O=C(COc1ccccc1)Nc1ccc2c(N3CCOCC3)ncnc2c1
",2.4839,0.748871478179,2.036937115684175
"O=C(CCc1ccccc1OC(F)(F)F)NCc1nnc2n1CCCCC2
",3.1521,0.821909943036,2.3974254623375226
"CC(C)SC1=NC(=O)[C@@H]2C(=N1)N=C1CCCC([O-])=C1[C@H]2c1ccc(N(C)C)cc1
",3.1416,0.7576667501209999,4.449487513526229
"C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)N1C
",3.69204,0.754631412454,2.589969251110464
"C[C@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc23)C(C)(C)CO1
",0.815,0.915674414203,3.7711070265855007
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
",2.4258,0.8745921446989999,4.0698681472461296
"CNc1nc(CNc2ccc(C(=O)N3CCc4ccccc43)cn2)cs1
",3.3948,0.710856980933,2.4007863720547546
"CC[NH+](CC)[C@](C)(CC)[C@@H](N)Cc1cccc(C)c1
",1.95822,0.778135462836,4.141495567706493
"N/C(=N/OCc1cnc(Cl)s1)c1cccc(C(F)(F)F)c1
",3.6524,0.512834409736,2.671287387010418
"Cc1cc(NC(=O)c2ccc(Br)cc2)n(-c2ncnc3c2cnn3-c2ccccc2)n1
",4.32442,0.401642102249,2.3675160112947062
"C=CC[C@@](CC)(C(=O)[O-])c1ccccc1
",1.6604,0.688359283722,3.3014782159896914
"O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1
",4.0324,0.643611589147,2.5822487616713534
"c1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1
",2.8998,0.8383970543870001,2.268758558909134
"Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NCc1ccnc(OCC2CC2)c1
",1.6821400000000002,0.653670814025,2.7388747306412404
"Cc1cccc(CN(C)C[C@H](CBr)c2ccccc2)n1
",4.00052,0.7167946969619999,2.719487692221726
"O=S(=O)(Oc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F
",3.2018,0.786983169974,2.224757321050756
"COC(=O)Cc1ccccc1NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
",3.7093,0.824399554724,2.9290881077277326
"CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(C)CC2)cs1
",2.6507,0.8220010872619999,2.3584941264175256
"CC(C)c1noc(-c2ccc(NC(=O)NC[C@@H]3CCCO3)cc2)n1
",3.1605,0.866472301227,2.6591378815983404
"CC(=O)O[C@@H]1c2ccccc2CCCCCCC12OCCO2
",3.5405,0.726907094925,3.897274156483296
"O=C1[C@@H]2CN[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12
",2.3962,0.633025681037,3.917623584828752
"CCN(c1ccc([C@H](C)[NH3+])cc1)C(C)C
",2.2242,0.808224743047,3.2703119589540446
"Cc1csc([C@H]2CN(Cc3cccc(C)c3C)CCO2)n1
",3.64186,0.842587966524,2.854638229813068
"CCCc1nc(C(=O)NCc2ccc(C#N)cc2)n[nH]1
",1.5588799999999998,0.868606369792,2.3730712609784828
"Cc1cccc(OCCN(C)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)c1
",3.39572,0.7197056556649999,2.264002265429081
"C[C@H](NC(=O)CSCC[NH3+])c1ccccc1Cl
",1.4923,0.7794115585529999,3.143145757506232
"CC[NH+]1CCCN(C(=O)Cc2csc(Cc3ccccc3)n2)CC1
",1.4135,0.899876107844,3.6600565342500357
"CC[C@H]([NH2+]C[C@H]1CCCN1S(C)(=O)=O)c1cc(F)ccc1F
",1.4033,0.864541143664,4.052219709875522
"Cn1nc(C(C)(C)C)cc1C(=O)NC[C@H]1CCS(=O)(=O)C1
",0.8821,0.911861440014,3.0311335045383405
"Cc1cccnc1[C@@H]([NH2+][C@H](C)c1ccccc1[N+](=O)[O-])C(C)C
",3.31992,0.644674162182,3.835556015772488
"C[C@H](CNC(=O)c1cccc(NC(=O)C2CC2)c1)CN1CCOCC1
",1.7332,0.795617554578,2.463266549782892
"CC(C)OC(=O)[C@H](C)N(C)Cc1ccccc1-n1cccn1
",2.6442,0.7669554531470001,2.8223124306281835
"Cc1cccc(NS(=O)(=O)c2cccc(F)c2C)c1O
",2.9489400000000003,0.847618990871,2.0764952825709244
"CCC[C@@H]1C[C@H]1NC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1
",3.2714,0.791985783326,3.433444296999305
"CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1/C=C/C(=O)[O-]
",1.5426,0.584473563243,3.0899701483620787
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C
",0.66482,0.751843569998,4.218696278440272
"CCCSCC(=O)NC[C@H](O)c1c(Cl)cccc1Cl
",3.2862,0.744640780998,2.7647413635563023
"C[C@@H](CNC(=O)NC[C@H](O)c1ccco1)N(C)c1ccccc1
",2.1371,0.733620741335,3.0938714511063843
"CCc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1
",3.0929,0.670746177518,1.7890595854745983
"COc1ccc(C)cc1[N+](=O)[O-]
",1.91182,0.5020039933199999,1.6216574267924528
"Cc1ccc(O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(Br)c1
",2.17032,0.79331738652,3.0813433995756494
"C[NH2+]CCC1CC[NH+](Cc2ccc(F)cc2)CC1
",0.2039,0.765840891035,4.447290573920908
"O=C(NCc1ncc(-c2ccccc2)o1)Nc1cnn(-c2ncccn2)c1
",2.639,0.563327148344,2.4699825002995603
"Cc1ccc(SCC[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)cc1
",0.13032,0.799876629642,4.789968583186166
"C[NH+]1CCN([C@@H](c2cccc(F)c2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
",3.531,0.605786195351,3.808135781057232
"O=C(NCCc1nc(-c2ccc(Cl)cc2)cs1)[C@H]1CC(=O)N(C2CC2)C1
",3.1331,0.814085657141,2.7133968015472596
"CC[C@@]1(c2ccccc2)NC(=O)N(C[C@H](O)c2ccccc2)C1=O
",2.5773,0.8286782602330001,2.837845039031724
"O=C([C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCC[C@H](O)C1
",3.0802,0.9001300825249999,3.11903210206532
"CN(C(=O)c1cc(F)c(F)cc1Cl)C1CCOCC1
",2.8692,0.7776825752509999,2.283695097370672
"C[C@@H](NC(=O)CCCNC(=O)C1CC1)C(N)=O
",-0.7172,0.535446874743,2.3925542681445293
"CON(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
",3.4276,0.77910636674,1.95784629511428
"Cc1cccc(-n2nnc(S(=O)(=O)c3ccccc3)c2C)c1
",2.71694,0.7419957041159999,2.134686384482043
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(F)c1
",2.4090000000000003,0.812497290023,2.599524110203495
"CC(C)(C)C[C@H](NC(=O)Cc1ccc(S(N)(=O)=O)s1)c1ccccc1
",3.2317,0.793463380372,2.8071054383177216
"CC[NH2+]C[C@H](Cc1cccs1)c1cccc(F)c1
",2.7968,0.8208779818299999,3.5889637631834628
"CC(C)(C)CC(=O)Nc1ccc(CS(N)(=O)=O)cc1
",1.8498,0.889661428659,2.0201280204475958
"COc1cc(CNC(=O)N2CCOCC[C@H]2C)ccn1
",1.4106,0.91783529678,2.7688650201569502
"CCS(=O)(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",1.5511,0.924682797604,3.220275994234047
"C[C@@]1(c2ccc(F)cc2Cl)C[NH+]=C(N)N1c1ccccc1
",1.6098,0.8928463550560001,3.563959989917369
"CC(=O)Nc1ccc(CC(=O)NCc2ccccc2OC(F)F)cc1
",3.1053,0.797639928519,1.9017088185942248
"CNC(=O)c1cccnc1NCCCc1c(C)noc1C
",2.0907400000000003,0.798891984506,2.3002574405103964
"CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl
",3.3732,0.724224129977,3.530524303690885
"CC[C@H]1CC[C@H](Nc2nc3cc([N+](=O)[O-])ccc3o2)[C@@H]1C
",3.9726,0.656341756457,3.5337066071209517
"O=C(c1c(O)cccc1O)N1CCC(O)(C(F)(F)F)CC1
",1.6272,0.74271504674,2.698519719333268
"CCC[NH2+][C@H](c1ccco1)[C@@H]1CCOC2(CCC2)C1
",2.6434,0.884614827669,4.929028437062708
"CC(=O)NC1=NC(SCC(=O)N2CCc3ccccc32)=NC(=O)[C@@H]1NC(=O)c1ccc(F)cc1
",1.6774,0.6941657860070001,3.3785769518039133
"CNC(=O)c1ccc(CN/C(N[C@H]2C[C@@H]2C)=[NH+]\C)cc1
",-0.7998,0.449440846442,3.64829179842985
"CCc1nc(SCC(=O)NC2CCCC2)nc([O-])c1C#N
",1.13518,0.654446399684,2.957248053287449
"CCC(=O)c1ccc(OC(=O)c2cnc([C@H]3CCCO3)s2)cc1
",3.8065,0.458982174304,2.9300694173197663
"COc1ccc(-c2nc3cc(NC(=O)c4ccccc4F)ccc3o2)cc1
",4.8948,0.536857611821,1.8762312872818059
"Cc1nn(-c2ccccc2)c(C)c1C[NH+]1C[C@H](O)[C@H](O)C1
",-0.39056,0.747379498987,4.304597089519908
"CCNC(=O)CNC(=O)c1cn(-c2ccc(F)cc2)nc1-c1cccc(C)c1
",2.85272,0.6854163702130001,2.110157690719138
"N#Cc1ccc(NCC(=O)NCc2ccccc2CO)cc1
",1.77888,0.763564626572,1.9701211593845611
"CC1(C)CCC[C@H]1NC(=O)NC[C@@H](O)COc1ccc(F)c(F)c1
",2.5824,0.742284458888,3.2138510447906707
"CCc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4F)nccn3n2)cc1
",4.8286,0.445770935378,2.2765500863563912
"COc1ccc(C/N=C2\N=C3C(=O)N(C)C(=O)N(C)[C@H]3N2)cc1
",0.4453,0.895360466429,3.5999664015854997
"Cc1ccc(Oc2ccc(F)cc2C[NH2+]C2CC2)cc1
",3.15222,0.876394411546,2.856010532233544
"C1=CC[C@H]2C[NH+](Cc3cnc(-c4cccnc4)s3)C[C@@H]2C1
",2.186,0.883229344704,4.54526206103302
"CC(C)Cn1nnnc1SCC(=O)c1cnn(C)c1
",1.0376,0.588823693344,2.5484074340905547
"C[C@H]1CC[C@@H](C)CN1C(=O)NCCn1cccc1
",2.3181,0.8779620371719999,3.2033480230245686
"N#CC1=C(NC(=O)N2CCOCC2)c2ccccc2CC12CCCCC2
",3.4696800000000003,0.824134122315,3.1384635320429397
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCc1cnn(Cc2ccccc2)c1
",3.65972,0.721232201811,2.803815396808295
"O=C([O-])Cn1ccc2ccc(CO)cc21
",-0.1165,0.781394775831,2.7544364155072145
"COc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C(=O)[O-])cc1OC
",1.6274,0.448206763549,2.513477105289166
"C[C@@H](CC(=O)O[C@H]1CCSC1)C(=O)c1cccc(F)c1
",3.0833,0.610900132532,3.268690005223058
"COC(=O)[C@]1(Cc2ccccc2F)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1
",3.5336,0.57347003384,4.247345423805529
"COc1ccc(C(=O)N2CCNC[C@@H]2C#N)cc1Br
",1.39528,0.902365715307,2.9233662379562126
"O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCNC1=O
",1.1788,0.672370070983,2.2514296415452844
"O=C(c1ccoc1)N1CCC(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)CC1
",4.0098,0.7233746838099999,2.5190222680323093
"N#Cc1c2c(c(=S)n(CCOCCO)c1N)CCCC2
",1.5591700000000002,0.6413521615919999,2.945617443743087
"C[C@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(Cl)cc1Cl
",4.7882,0.7595379053389999,2.7872319234322145
"O=C([O-])C[NH+]1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
",-1.3014,0.569004834578,3.8473367238804457
"CC[NH+]1CC[C@@H](N(C)C(=O)/C=C/c2cn(CCC#N)c3ccccc23)[C@H](C)C1
",2.33978,0.7844228984,4.505541242489698
"CC(C)c1nn(-c2ccccc2)cc1CNC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.8605,0.7315051458290001,3.882349318575367
"CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(-n2cnnn2)cc1
",1.9118,0.665861059876,2.3049920013144334
"CCOc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(N)nn21
",4.0587,0.698149403926,3.463021380613961
"Cc1csc([C@H](C)NC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)n1
",4.00662,0.7152265439040001,2.564112809863269
"C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNc1ncc(C#N)cc1Cl
",3.77908,0.8324440856049999,3.748081661550417
"CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc(-n2cccc2)nc1
",3.79478,0.685820722335,2.3569122337464066
"O=C(N[C@H](c1cccc(Cl)c1)c1ccccn1)c1cscn1
",3.7109,0.7712337176880001,2.7578971011830387
"CNc1ccnc([C@H]2CN3CCC[C@@H]3CO2)n1
",1.054,0.8399837830940001,3.6144286268370114
"CC[C@H](Oc1ccccc1F)C(=O)Nc1noc(-c2ccc(Cl)cc2)n1
",4.3252,0.664768357106,2.718046489696949
"CC(=O)c1ccc(NC(=O)CSc2nnc([O-])c3cc(-c4ccco4)nn23)cc1
",2.3913,0.380873947874,2.768019138388695
"CCCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1)CC(=O)N2
",3.38,0.379782043452,3.126170125874788
"C[C@H](C#N)[C@](C)(O)Cc1ccccc1
",2.13978,0.794118652709,3.19686952947402
"C[C@@]1(C(=O)NC2CCCC2)Cn2c(cc3sccc32)C(=O)N1Cc1cccc(Br)c1
",4.9388,0.544105014776,3.1766610034786584
"C[C@H](NC(=O)Nc1ccc(F)c(C#N)c1)[C@@H]1CCCO1
",2.38638,0.890884356098,3.038141653574707
"COC(=O)C1(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CCSCC1
",2.7798,0.633982099609,3.786659436081516
"O=C(N[C@@H]1CCN(c2nnc(C3CCC3)o2)C1)OCc1ccccc1
",2.8422,0.893426220307,2.862760840288836
"CCOC(=O)[C@](C)(CCN1C[C@@H]2CCC[NH+]2C[C@@H]1C)[NH2+]C
",-1.3571,0.630023531585,5.818760708664003
"CC1(C)CC(c2ccc(Cl)s2)=C[C@H](O)C1
",3.9658,0.763090963091,3.4397945386913795
"C[C@@H](Cc1ccco1)[NH2+][C@@H]1CS[C@H](C)C1
",1.668,0.853054426296,4.884563947583598
"CC[C@H]1COCCN1C(=O)NCc1ccc(C[NH+](C)C)c(F)c1
",0.7906,0.8549795599660001,3.6501349112008845
"CC(=O)NCc1cc2n(n1)CC[NH+](Cc1ccc(C3CCCC3)s1)C2
",1.837,0.861591889099,4.245653990973768
"C[NH2+]C[C@H](C)C(=O)N[C@@H](C)C[NH+]1CCCC1
",-2.0009,0.51481541336,5.8268348979671645
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",1.0139200000000002,0.782922245213,4.3511500789253725
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](n2cc(Cl)c(C)n2)C1
",0.76742,0.871272535109,4.6383535210653495
"C#CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1
",2.9322,0.7861728549950001,3.2650718619306103
"C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)c1ccnc(OC(C)(C)C)c1
",1.9065,0.826733047909,3.7712206527748298
"C[C@H]1Cc2ccccc2N1/C=C\C(=O)[O-]
",0.7012,0.6745506645980001,3.6328680578551436
"CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
",4.0385,0.701334347503,4.243298792059713
"CCn1cnnc1COCC[NH3+]
",-0.9435,0.609763778794,3.7036320591453933
"CC(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
",2.8762,0.8265189643340001,1.8398079725713727
"CC(=O)c1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccco2)n1N)C(C)C
",3.2099,0.350479365629,2.950755585996223
"Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccco1
",3.1507,0.475988111981,2.5384460407668983
"CN(c1ccc(Cl)c(C(=O)NC2CCCC2)c1)S(C)(=O)=O
",2.4082,0.921680382851,2.104860624480752
"Cc1cccc(O)c1NC(=O)c1cccn2c(Cc3ccccc3)nnc12
",3.5864199999999995,0.533018495903,2.2896898671634656
"COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3c3ccccc3)CC2)cc1
",4.3317,0.505373509468,2.73250943806765
"Cc1nn(C)cc1[C@H](C)[NH2+]Cc1cnc(-c2cccs2)s1
",2.73812,0.781830566519,3.9767051528899895
"O=C(CCc1ccc2c(c1)OCO2)N1CCc2[nH]c(=O)ccc2C1
",1.6211,0.938314107428,2.445046650143864
"CC(C)Cc1cc(-c2nn3c(-c4ccccn4)nnc3s2)n(C)n1
",2.8468,0.567333079727,2.786115747133831
"CCS[C@H]1CC[C@@H]([NH2+]C)C1
",0.8538,0.657600141567,5.289591103979662
"Cc1ccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)NC2CCCCCC2)cc1C
",4.07494,0.459899771693,3.1182616360577704
"O=C1[C@@H](Sc2nnc(C3CC3)s2)CCCN1c1ccccc1
",3.7032,0.832915566591,2.9492963800291925
"C[C@H](NS(=O)(=O)CC1CCC1)c1ccc(F)cc1Cl
",3.2596,0.8924839763700001,2.71027961625383
"O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(C(F)(F)F)cc1
",4.0134,0.861535915628,1.9426931354067583
"N#CC1(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)CCCCCC1
",2.21198,0.861792504135,2.525680082330489
"C[C@@H]1C[NH+]=C(N2CCN(Cc3ccc(C#N)o3)CC2)S1
",-0.15922,0.8467600959530001,4.1715082562312205
"CC(C)c1nc(CSC[C@@H](C)CO)cs1
",3.1281,0.824583160859,3.10356602086774
"CCCNC(=O)[C@]12CC[C@](C)(/C(=N/O)C1)C2(C)C
",2.5592,0.5974851945899999,4.391831015984826
"NC(=O)C1(CNC(=O)c2cc3cc(F)ccc3[nH]2)CCOCC1
",1.3189,0.8014201148960001,2.627107346938331
"Cc1cc(=O)n(CCC(C)(C)O)c(C)n1
",1.02114,0.821320176975,2.525838444247704
"CC(=O)C[C@H]1CCCCC[NH+]1CC(=O)NCCC(C)C
",0.9553,0.7415714916030001,4.379640609618662
"COc1cc(C)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F
",4.31082,0.864980158251,2.8823258637216758
"CCc1nc(-c2cc(C)cc3c2O[C@@H](C[NH3+])C3)ncc1C
",1.86824,0.94158956356,3.708333132029495
"CCn1ccnc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2C[C@@H]2C)c1=O
",3.7258,0.887789621426,3.394588263212107
"Cc1cncc(C(=O)N2CCCC[C@@H]2C(N)=O)c1
",0.8700200000000001,0.855100865149,2.5652529584497348
"COC(=O)c1cc2n(n1)CCN(C(=O)CCn1c(C)nc3ccccc31)C2
",1.76032,0.661325315693,2.522211676123735
"COc1cccc(CN2Cc3cc(NC(=O)c4ccccc4F)ccc3OCC2=O)c1
",4.0078,0.653381497671,2.180531707059614
"CC[C@H](C)[C@H](NC(=O)c1nc(C(C)C)n[nH]1)C(=O)[O-]
",-0.1775,0.766595180708,3.8455983731363577
"C[NH2+]C[C@H]1CCO[C@@H]1C1CCC(C)CC1
",1.411,0.75969873123,4.369636251456902
"C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccccc1[N+](=O)[O-]
",3.1952,0.619849481538,2.5907348472853062
"Cc1ncn(-c2nc(Cl)ncc2F)c1C
",2.07164,0.702606654932,2.732204413363016
"CC(C)COC(=O)N1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1
",2.6796,0.766315777211,2.779396107305489
"OCc1c(OCC(F)(F)F)nc2sccn12
",1.8292,0.912219709223,2.89239008373994
"C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)[C@H](C)C(N)=O)nc2c1=O
",1.9482,0.627076261571,3.3572856165885883
"C[NH2+][C@H](c1cc(OC)c(OC)cc1Cl)[C@@]1(C)CCCO1
",2.1606,0.909201008687,4.066425504723558
"C[NH2+]Cc1c(C)n[nH]c1-c1ccc(OC)cc1
",1.08692,0.8396928810459999,3.0277531203020938
"COc1ccc(C(=O)OC[C@@H]2CC=CC[C@@H]2C)nn1
",2.2443,0.616326943183,3.3895296551876384
"OC[C@H]1CN(c2nnc(Br)s2)CCO1
",0.4981,0.871748382378,3.308123271996113
"O=C(Nc1cc(-c2ccccc2)on1)N1C[C@H]2CC[C@@H]1C2
",3.3578,0.901731191432,3.726809675685628
"CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)N(C)C)CC1)C(N)=O
",0.3962,0.785413410104,2.9268273226076165
"Cc1cc(Br)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",1.64912,0.834506920267,4.99530686134749
"Cc1cccc(CCNC(=O)Cc2c[nH]c3c(C)cccc23)c1
",3.68614,0.721409163732,2.0283684443025045
"C[C@H](O)c1ccnc(-n2nnc(-c3ccccc3)n2)c1
",1.7776,0.7880066694619999,2.8191281501304246
"COC(=O)c1sccc1NNC(=O)c1ccc([N+](=O)[O-])cc1
",2.1998,0.497451581954,2.217863584172885
"CC(C)(C)c1ccc(Cn2nccc2NC(=O)c2ccncc2)cc1
",3.8762,0.76213686561,2.1103041072492332
"COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1
",4.6861,0.463895762713,2.5591862040809605
"CC(C)(C)CCOC(=O)CC1([NH3+])CCC1
",1.5205,0.728185826763,3.355681047798
"COc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1Cl
",4.3934,0.8732561680859999,1.6406783128739555
"C[C@H]1CN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)C[C@H](C)O1
",3.4614800000000003,0.662477850685,3.3923487652293485
"C[C@@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NC[C@@H](c1ccccc1)[NH+](C)C
",-0.5633,0.690853172437,5.28155840439933
"COc1ccc(CNC(=O)NCc2ccccc2OC)c(OC)c1
",2.7118,0.815096408451,1.8007203605511035
"O=C(OCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Cn2cccn2)cc1
",3.5244,0.591270240413,1.9924475459556152
"CC[NH+](Cc1ccccc1)[C@@H](C)c1ccc(C(=O)OC)o1
",2.2322,0.8311373514489999,3.872151537658089
"CC(C)[C@H](NC(=O)c1ccc(CSc2nccn2C)o1)c1ccc2c(c1)OCCO2
",4.2037,0.546923490686,3.0387678013319683
"Cc1cc(F)c(-c2ccc(Cl)c(N)c2)cc1F
",4.17582,0.7288465856049999,2.066440494884036
"CCCOCC[C@@H]1CCC[C@H]1[NH3+]
",1.2137,0.629371708286,4.0865280045943395
"Cc1ccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
",3.07802,0.78969407949,1.7944518608859212
"Cc1cc(C)c2nc(N3CC[NH+](CCNC(=O)c4ccccc4Cl)CC3)sc2c1
",2.7014400000000003,0.652311318662,3.2864074609095475
"C[C@H]1C[C@H](NCCNC(=O)c2cccc(Br)c2)[C@H](C)C[NH+]1C
",1.0801,0.689697829957,4.287309063064372
"O=C([O-])c1sccc1S(=O)(=O)NC[C@H](O)c1ccccc1
",0.1235,0.80490557479,3.0320641979828267
"O=C(N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1)N1CCCC1
",3.1145,0.8996178581200001,3.1543168961978565
"CC(C)N1C(=O)C(=O)N(Cc2cc(Br)ccc2OC(F)F)C1=O
",2.7497,0.569049138793,2.4796219923937564
"C[NH2+][C@H](Cc1ccccn1)[C@@H]1CCO[C@H]1C
",0.6109,0.8239365344509999,4.487637225882701
"Cc1cc([N+](=O)[O-])ccc1NC1CCN(c2ncccn2)CC1
",2.77412,0.685943737696,2.2117020107360723
"Cc1ccc(NC(=O)CC/N=C2\C(=O)C(=O)[C@H]2N2CCCC2)cc1Cl
",2.03422,0.817682457893,3.023559801601495
"CN(C)C(=O)c1cc(O[C@@H]2CC[C@@H]([NH3+])C2)ccn1
",0.3252,0.859067384418,3.843157778680678
"Cc1c(Oc2cccc(F)c2)cc(C#N)cc1[N+](=O)[O-]
",3.7063,0.612463519468,2.2203865646222063
"CCC(=O)Nc1ccc(C2=C([O-])c3ccccc3C2=O)cc1
",2.46,0.943874589548,2.3368893621495364
"O=C(NC[C@@H]1CCCO1)[C@H]1Cc2ccccc2CN1
",0.9961,0.8641649179530001,2.9808808456638314
"C[C@H]1CC(C(=O)N2CCC[C@@H]2c2nncn2C)C[C@H](C)O1
",1.6822,0.8386323518790001,3.727242982609869
"Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1
",3.78834,0.559514400306,2.807301279481724
"C[C@@H](NCCc1cc2ccccc2o1)c1cccc(N2CCOC2=O)c1
",4.2827,0.691217463908,2.8294355968202662
"CCc1n[n-]c([S@@](=O)CC(=O)Nc2c(Cl)cccc2Cl)n1
",2.0493,0.8996265007950001,3.9296244101844193
"C[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1cccc(C#N)c1
",3.14968,0.452487621264,2.6282320861608124
"CC[C@H](Br)C(=O)Nc1nnc(CC(C)C)s1
",2.8486,0.84496183072,2.9572365194340584
"Clc1ccc(-n2cnnc2)cc1-c1nc2ccccc2[nH]1
",3.464,0.602584717411,2.3800001961145507
"CC[C@@H](OC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
",3.4131,0.773444027132,3.16040270134498
"O=[N+]([O-])CCc1cccc([N+](=O)[O-])c1
",1.414,0.543291070905,2.28617856140064
"Cc1cc2nc([C@H]3CCO[C@H]3C)[nH]c2cc1C
",3.07214,0.807416855346,3.3677344729908576
"C[C@H]1CCCCN1c1ccc(N)cc1F
",2.7867,0.714616724111,2.514092233679321
"O=C([O-])c1cc(-n2cccc2)ccc1O
",0.5464,0.7878232291830001,2.7080583935291926
"CCN(CC(C)(C)O)C(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
",-0.0619,0.729446987145,4.044910988520973
"CC(C)C(=O)NC[C@@H]1CCC[NH+](Cc2cccc3c2OCO3)C1
",0.9824,0.862840255279,4.227916055732527
"CC(C)C(=O)N[C@H]1CCCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1
",3.4087,0.849519307817,3.0751472245636946
"Cn1cc(COC(=O)CC2CCC2)cn1
",1.6535,0.7125178572840001,2.2366792726500697
"CCc1ccc(N2C(=O)C[C@@H](Nc3ccc(O)cc3)C2=O)cc1
",2.6986,0.669759735238,2.4522144415263303
"CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)C3)cc2C[C@@H]1C
",3.3257,0.7107098253849999,3.737485802903114
"CNC(=O)N1CCC[C@@H](c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1
",3.3069,0.80822089457,2.6501569905978144
"COc1cc(Cn2c(C(=O)N3CCCC3)cc3sc(C)cc32)cc(OC)c1
",4.31272,0.630975595541,2.3589799078919675
"CCN(C(=O)[C@H](C)n1nnc(-c2ccccc2)n1)c1cccc(F)c1
",3.0933,0.707535638725,2.7581135703679407
"Cc1cc(CN(C)C(=O)C2CCN(C(=O)c3cccs3)CC2)no1
",2.55532,0.8506900526510001,2.350398414849748
"C[C@H]1CN(c2nc([O-])c3c(n2)C[NH+](Cc2ccc(N4CCOCC4)cc2)CC3)C[C@@H](C)O1
",0.1416,0.7451781596799999,4.665687487212322
"CCC1CCN(c2ncnc(OC)c2N)CC1
",1.6938,0.87181204529,2.3722502356867103
"Cc1ccccc1OC[C@@H](O)C[NH2+][C@H](C)c1c(C)noc1C
",1.66416,0.8226649799500001,3.8550304664959487
"CC(=O)NC(C(=O)OCC(=O)c1ccc(Br)cc1)=C(C)C
",2.605,0.499845373382,2.4194183457068945
"CCCC(=O)Nc1cccc(C[NH2+][C@H](C)c2nc3ccccc3n2C)c1
",3.1365,0.677569929807,3.261390148740607
"CO[C@@H]1CCCN(C(=O)[C@@H](C)NC(=O)c2n[nH]c3ccccc23)C1
",1.3186,0.89483350612,3.021827844461587
"C[C@H](c1ccccc1)n1cc(C(=O)NC[C@@H]2COc3ccccc3O2)nn1
",2.4572,0.752010036251,3.096823940622208
"[NH3+]CCOCC(=O)N[C@H](C(=O)[O-])C1CCCCC1
",-1.9401,0.550232266024,3.8816594199881966
"COc1cccc([C@H]2C[C@@H]2C(=O)Nc2cccc(N(C)C(C)=O)c2)c1
",3.4201,0.890082031662,2.828520665788483
"c1ccc([C@@H]2C[C@@H]2c2nc3c4c5c(sc4ncn3n2)CCC5)cc1
",4.0988,0.5341291057549999,3.3425564643710888
"COc1ccc(C(=O)[C@H]2SC(N)=[NH+][C@H]2c2ccccc2)cc1
",1.1299,0.841301601511,3.6219857538315647
"CCn1ccc2ccc(NC(=O)C(=O)N3CC[C@@H](C(N)=O)C3)cc21
",0.9335,0.832477953102,2.810897987423729
"O=C(C[C@@H](O)c1ccccc1)NCc1nnc(-c2ccccc2)s1
",2.945,0.7172731058399999,2.5386031276566303
"C#Cc1cccc(NC(=O)C(=O)N[C@H](CC)CO)c1
",0.4935,0.5554913814810001,2.761708523319616
"N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@@]3(CO)O2)cc1
",0.36358,0.6424653436609999,4.402940038459884
"[NH3+]C[C@@]1([C@@H](O)c2cnn(-c3ccccc3)c2)CCOC1
",0.5543,0.871494790501,3.9292027846849753
"C[C@H]1C[C@H](NC(=O)Cc2csc(NC(=O)c3cccs3)n2)CC(C)(C)C1
",4.3304,0.7635620839939999,3.2263103416255543
"O=C1CC2(CCCC2)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",1.526,0.716571623364,3.5582925569979715
"COc1cc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc(OC)c1OC
",3.7415,0.39138955128,2.5217526004892505
"CC(C)CS(=O)(=O)CC(=O)Nc1cccc(C(=O)NC2CC2)c1
",1.5881,0.796509809638,2.107732825083016
"COC1=C(C(=O)NCc2ccco2)[C@@H]2CCN(C(=O)C3=C[C@@H]4N=CC=C4C=C3)CCN2C(=O)C1
",1.5051,0.721220709779,4.3193456868700215
"Cc1nc(CN(C)C(=O)c2n[nH]c3c2CCC3)nc2c1CCC(=O)N2Cc1ccccc1
",2.74842,0.668043672054,2.8166117423959367
"Cc1cc(O)cc2c1C(=O)/C(=C\c1c(F)cccc1Cl)O2
",4.1093199999999985,0.7761000706800001,2.5342605965594918
"CCn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O
",2.08376,0.557671102274,2.568338048510247
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H]2CCCOc3cc(C)c(C)cc32)C1
",1.88434,0.893457634553,4.092764722289641
"[NH3+]CCc1cccc(CN2CCC[C@](O)(C[NH+]3CCCC3)C2)c1
",-0.5234,0.687089247947,4.456972350207773
"CCOc1ccc(NC(=O)C[NH+]2CCc3cc4c(cc3C2)OCCCO4)cc1OCC
",2.225,0.711103559538,3.6621975437525256
"COc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4[C@H]23)cc1
",3.8656,0.570685665496,3.072966569324244
"C[C@@H]1C[C@H]1C(=O)N1CCN(CC(=O)NCc2cccnc2)CC1
",0.498,0.876272270821,2.7500948830590453
"CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccccc1[N+](=O)[O-]
",3.6984,0.443811836831,2.683723547996138
"CCCSc1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1
",3.0546,0.487059838675,3.2177351056318737
"CC(C)(C#N)CCCNc1ccccc1C(=O)N1CCC[C@@H]1CO
",3.02538,0.745748152045,2.8379000540138537
"Cc1ccc(NC[C@@H](O)CN2CCOCC2)c([N+](=O)[O-])c1
",1.00822,0.609762249913,2.634798581833927
"CC(=O)NCc1ccc(-c2csc(Cc3csc(C)n3)n2)cc1
",3.80192,0.743126260512,2.2638642484983102
"CCOC(=O)c1cccc(N(CC)C(=O)c2ccccc2C)c1
",3.83842,0.763522185701,1.866942417204605
"COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1cccc(F)c1)N2
",5.0922,0.576436072899,3.4776734126849163
"OCc1ccc(C[NH+]2CCC(OCc3ccc(Cl)c(Cl)c3)CC2)o1
",2.8428,0.8152881348090001,3.5274448441237976
"O=C(c1ccccc1F)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1
",5.5234,0.47849765283,2.4244897820981706
"COc1ccc2c(ccc3c(C(C)=O)cc(C(=O)c4ccccc4)n32)c1
",4.5347,0.488946316523,2.2620398844740564
"CCOc1ccc2c(ccc(/C=C\c3cccc([N+](=O)[O-])c3)[n+]2C)c1
",4.1416,0.384530422563,2.530086339101887
"Cc1ccc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)o1
",3.02732,0.7970882000589999,2.1290378589350745
"Cc1noc(-c2cc[nH+]c(NC[C@H](c3ccccc3)[NH+](C)C)c2)n1
",1.1568200000000002,0.722415997376,4.5174442361133895
"Cc1ccc(C(=O)NC2CC[NH+](CN3CCOC3=S)CC2)s1
",0.40822,0.7964026833399999,3.9142222582856574
"Cc1ccc(NC(=O)C(=O)NC[C@H](O)C(C)(C)C)cc1Cl
",2.11012,0.7509396952680001,2.6317892088340447
"CS(=O)(=O)[C@H]1CCC[C@@H](OC(=O)c2cc(Cl)ccc2N)C1
",2.4348,0.6785631787199999,3.1966131310156705
"O=C(COc1ccc(-c2ccccc2)cc1)NCCc1c[nH]c2ccccc12
",4.5726,0.47847551677,1.8318088421603476
"COc1ccc(Cl)cc1Cn1ccc([C@@H]([NH3+])C2CC2)c1
",2.8914,0.896812490204,3.4461133718053016
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC2CCC(C)CC2)cs1
",4.5358,0.737583578328,2.5329019858140462
"CCC(=O)N(C)c1ccccc1C(=O)NCc1cccc(C#N)c1
",2.86108,0.913145969649,2.103103068054313
"CCOC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1
",1.3909,0.606460062069,3.864200620675604
"C[C@H](NC(N)=O)C(=O)N(C)[C@@H](C)c1ccccc1
",1.2628,0.852438594464,2.71886024021914
"C[C@H]1CCCN(C(=O)CSCC[NH3+])C1
",0.22,0.7017650874060001,3.4938522956647518
"CN(Cc1cccs1)C(=O)CN1CCN(C2=[NH+]CC(C)(C)S2)CC1
",0.2861,0.8498972168250001,3.3793468311393395
"O=[N+]([O-])c1ccccc1/C=N/N1C(=S)[NH+]=N[C@H]1c1cccc(Cl)c1
",2.4142,0.392526579141,3.7865691328279287
"Cc1cccc(/C=C2\SC(=S)N(C)C2=O)c1C
",3.13444,0.565646371261,2.354070260770321
"Cc1ccc2nc(C)c(C(=O)NNc3cccnc3Cl)cc2c1
",3.65694,0.5540183609730001,2.289195157589217
"CSc1nc2nc(C)c(CC(=O)Oc3ccc(C#N)cc3)c(C)n2n1
",2.48282,0.40358624362,2.5568850823304885
"CN(Cc1nccs1)C(=O)NCC1(c2ccc(F)cc2F)CC1
",3.2945,0.894157906761,2.6666162152815254
"CN(C)C(=O)CC[NH2+]C[C@H]1Cc2ccccc2S1
",0.7451,0.811100852719,3.981736596458784
"C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1[nH]ncc1C(N)=S
",2.1033,0.735311088838,2.9485695030226147
"C[C@@H]1CC(NC(=O)NCC(C)(C)c2ccncc2)C[C@@H](C)O1
",2.6144,0.895884286146,3.3134415635955703
"Cc1ccc([C@H](C)NC(=O)Nc2ccc(C)c(C(=O)NC(C)C)c2)cc1F
",4.46344,0.6945417291439999,2.460727241398054
"O=C(CCn1cnc2ccccc2c1=O)NCc1cc2ccccc2o1
",2.8492,0.597784190716,2.122609853836129
"COC(=O)c1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)c1
",0.6231,0.7621097815350001,3.1701531561448064
"Cc1n[nH]c(CCN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1
",3.26432,0.7470486642290001,2.743859554827312
"Cc1ccc(C2=C[C@@H]([C@@H]3NN[C@H](SCC(=O)Nc4cc(C)ccc4C)N3N)N=N2)cc1
",3.05226,0.51170166116,4.234051628657899
"Cc1cccc(C)c1C(=O)Nc1nnc(Cc2cccc(F)c2)s1
",4.1371400000000005,0.7461904224070001,2.1267748854379835
"Cc1cc(OCC(=O)NC[C@@H]2COc3ccccc3O2)ccc1[N+](=O)[O-]
",2.23822,0.629370102126,2.6419693587198183
"Cc1c(CNC2CC[NH+](C(C)C)CC2)cnn1C
",0.27382,0.8247503205300001,3.8497661952226854
"Cc1ccc(Br)cc1S(=O)(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1
",0.73042,0.817208197771,3.8531477891058414
"COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
",2.4411,0.827017030327,1.9224113869392363
"CCn1cc(CC(=O)N[C@H](CO)c2ccco2)c2ccccc21
",2.6465,0.7325055176209999,2.808353333403684
"C#Cc1cccc(NC(=O)CNC(=O)NCCN2CCOCC2)c1
",0.2378,0.668525377223,2.2252863156957052
"Cc1sc(=O)n(CC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)c1C
",1.04974,0.764031978353,2.6364398649391845
"CCOC(=O)[C@@H](F)[C@@H](C)NC[C@@H]1C[NH+]2CCN1CC2
",-1.5516,0.610130980556,5.930915864757368
"CCOc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F
",1.3922,0.832476815633,2.9911648069812777
"CC(C)c1nc(N2CCOCC2)sc1C[NH2+]C1CC1
",1.3289,0.895549981652,3.585289969165544
"O=C(NC1(c2cccc(F)c2)CCOCC1)C1CCC1
",2.7477,0.91737875238,2.3774898844602643
"CCC[C@@H](CS)C[NH+]1CCC[C@H](OCC)C1
",1.4163,0.655028552461,5.1662961556485865
"CC(=O)NC[C@@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1
",2.8599,0.916231392462,2.7719358508861984
"O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
",2.9086,0.81569103949,1.9635104057999728
"Cc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2cc1C
",4.74572,0.6029670412979999,2.4601755885497827
"COc1nc2sccn2c1C[NH2+]C1C(C)(C)C1(C)C
",1.9024,0.935012899729,3.8008697580041546
"CCNC(=O)C[C@H](C[NH3+])N1CCC([NH+](C)C)CC1
",-2.268,0.533478115887,4.678836864258212
"Cc1cc2oc(=O)cc(CNc3ccccc3N3CCCC3=O)c2cc1C
",4.14874,0.6811462917219999,2.3090834043954622
"O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCC1=CCCCC1
",4.0886,0.6275765614909999,2.57157444576373
"CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc2cnccc12
",3.0558,0.724028546506,2.5245782835066297
"COc1ccccc1CCNC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1
",2.8209,0.499243647027,2.0164621651408563
"O=C([C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1)N1CCCC1
",3.9211,0.5713891191830001,2.7926220174853054
"Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)Nc1ccccc1C)O2
",3.03174,0.828608547234,2.62882529581627
"O=[N+]([O-])c1ccc(-c2nc3sc4ccccc4n3c2C[NH+]2CC[NH2+]CC2)cc1
",1.0861,0.406207988043,3.9432478823737327
"Cc1nc(-c2cccc(-c3nc(C(C)(C)C)no3)c2)n[nH]1
",3.1276200000000003,0.7707919321150001,2.474681430080148
"Cc1noc(C)c1[C@@H](C)C(=O)NCc1nccn1Cc1ccccc1
",2.95614,0.742765686134,2.8180635161967604
"O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
",4.3013,0.602473686836,2.4197154248836608
"Cc1nn(C)c(C)c1C(=O)C(=O)N[C@H](CC(N)=O)C1CCCCC1
",1.16014,0.608581049014,3.0598265257969515
"Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N(C)[C@@H]2CCCc3ccccc32)cc1
",3.42112,0.794192958692,2.8989900703045137
"Cc1nnc(SCC(=O)NCc2ccc(N(C)C)cc2)n1C1CC1
",2.3959200000000003,0.7811653632819999,2.1726727580657936
"CCOc1ccc(NCc2ccccc2N2CCOCC2)cc1OC
",3.5426,0.813872693886,1.9462423847540915
"C[C@H]1CCC[C@H](C)N1C(=O)Cn1ccc(-c2ccccc2)n1
",3.3396,0.8551984361130001,2.9000802593260686
"CCOC(=O)[C@@]1([NH2+]C)CCC[C@H](Sc2ccncc2)C1
",1.6114,0.8459458119390001,4.258429435529594
"O=C(NCc1ccsc1)c1ncccc1C(F)(F)F
",3.0919,0.930065862399,2.311008595193602
"C[NH+](Cc1ccccc1)[C@@H]1CCCN(C(=O)C2CCOCC2)C1
",1.1189,0.914574623824,3.8266957238256283
"CC[C@@H](C)[C@H](NC(=O)c1cc(SC)ccc1C)C(N)=O
",2.34672,0.791867023473,2.860726937630273
"CC(C)c1nc(CS(=O)(=O)CCC2C[C@H](C)C[C@@H](C)C2)no1
",3.5702,0.778463529727,3.635995094490904
"CN([C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCCO2
",3.5460000000000003,0.806101104586,2.75975779115225
"COc1ccc(Br)cc1/C=C1/N=C(c2ccc(OC)c(OC)c2)OC1=O
",3.8194,0.52898490993,2.252010522129625
"Cc1ccc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)c(C)c2c1
",4.9370400000000005,0.557049743185,2.8291769226620733
"C#CCNC(=O)NCc1ccccc1C[NH+]1CCCC[C@H]1C
",1.0763,0.70951315953,4.228073665919476
"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cn(CCN3CC[NH2+]CC3)nn2)C1
",0.1979,0.8524139255040001,5.084788764487756
"CC(C)N(Cc1ccccc1)C(=O)[C@H](C)S(=O)(=O)c1ccc(O)cc1
",2.9916,0.849476014531,2.595914940580164
"COc1ccc(/C=C2/SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1
",4.44952,0.647744910422,2.2779270160531984
"COC[C@H](N[C@H]1CCc2cc(F)ccc21)c1ccc(F)c(F)c1
",4.0685,0.863217141421,3.0950963031773897
"C[C@H](CC(=O)Nc1cccn(C)c1=O)Cc1ccc(Cl)cc1
",3.2461,0.90497452747,2.510994145634489
"CC(C)N(CC(F)F)C(=O)C1C[C@H](C)O[C@H](C)C1
",2.6921,0.776805056625,3.8406065105474902
"C[C@@H]1CCCC[C@H]1N(C)C(=O)c1cccc2cn[nH]c12
",3.2136,0.897493447983,3.148672350509351
"Cc1ncoc1C(=O)CBr
",1.56062,0.54675954699,3.1691309051370515
"O=C(c1cc(F)ccc1F)[C@H]1CCOC2(CCC2)C1
",3.4968,0.748616066581,3.4055648096012607
"C[C@@H](NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)c1ccccc1
",4.416,0.395444817002,2.7293347127929235
"CCN(CC)C(=O)c1ccc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)cc1
",2.86552,0.684331130991,3.0991271162303367
"C[NH2+]CC(=O)Nc1ccc(I)cc1C
",0.73132,0.8083797526690001,3.1612773468257416
"C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1
",4.5913,0.622118248084,2.3126152465435954
"O=C(NCc1cccc(COCc2ccccc2)c1)c1cc[nH]c(=O)c1
",3.0217,0.6819139505089999,2.0468695704353213
"C[C@@H]1CN(C(=O)CN2CC[C@@]3(CCC2=O)CC(=O)c2cc(Cl)ccc2O3)CC[C@@H]1O
",2.2858,0.772619978244,4.132601377364399
"CCS(=O)(=O)N1CCN(c2[nH]c3ccc(C)cc3[nH+]2)CC1
",0.76212,0.925081226212,3.3896704783200446
"Cc1cccc(NC(=O)C(=O)NCc2ccc(N3CCC(C)CC3)[nH+]c2)c1C
",2.60874,0.7973206567,3.0366809623841817
"CCn1nc(NC(=O)[C@@H]2Cc3ccccc3C[NH+]2C)cc1C
",0.78952,0.8946962208239999,4.0944088662030635
"Cc1oc(C)c(C(=O)Nc2ccc(OC(F)F)c(F)c2)c1C
",4.19766,0.8838634279909999,2.237104582740864
"O=C(N(c1cccc(C(F)(F)F)c1)[C@@H]1C=CS(=O)(=O)C1)C(F)(F)F
",2.9114,0.743120113177,3.31987213864564
"COCc1nc(C)cc(NC[C@H](C)c2cccs2)n1
",3.20852,0.867145569225,3.0464545785464408
"c1ccc(-n2cccn2)c(NCc2nc3c(s2)CCC3)c1
",3.4296,0.7852643658840001,2.447248016036564
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)c(Cl)c1
",1.63632,0.82519690841,2.121047998646992
"COC(=O)c1cccc(C(=O)NCc2cc(C#N)ccc2F)n1
",1.80898,0.8751363027519999,2.1796166960507577
"O=C(C=C1CCSCC1)NCC[NH+]1CCc2ccccc2C1
",1.1972,0.82834878244,4.416964889644578
"COC(=O)[C@H](CCSC)NC(=O)Nc1cccc(Br)c1
",2.8653,0.7592204872689999,2.4885777474296766
"Cc1cccnc1CNC(=O)c1ccc([C@H]2CCC[NH+]2C/C=C/C(C)C)s1
",3.31352,0.7068974374879999,4.415436510330981
"Cc1cc(C)n(C[C@@H](C)CNC(=O)N[C@H]2CCC[C@@]2(C)CO)n1
",1.98634,0.753113417676,3.8016997609663976
"COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(C)o2)c1
",3.51432,0.69958208528,3.4483276259207454
"CCOCCCOc1ccccc1CO
",1.9843,0.703027303374,1.801831151004272
"CCc1ccsc1[C@H]([NH3+])c1csc2ccccc12
",3.8565,0.727106857268,3.520582402236717
"[NH3+][C@@]1([C@H]2CCO[C@]3(CCSC3)C2)CCCOCC1
",1.4699,0.793887162332,5.343147280259425
"CCN(Cc1cnn(C)c1)C(=O)C[C@H](C)c1cccc(OC)c1
",2.971,0.7813042656129999,2.678998132354732
"CC(=O)c1cnc2c([N+](=O)[O-])cnn2c1C
",1.14852,0.43523859669,2.5864883680138053
"CSCc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1
",3.9194,0.7755212767030001,2.4554405663867382
"O=C([C@@H]1COc2ccc(F)cc2C1)N1CCO[C@@H](c2ccccc2)C1
",2.9769,0.834613627051,2.98053398507194
"CC1CCN(C(=O)NC[C@@H](C(C)C)N2CC[NH+](C)CC2)CC1
",0.2828,0.801477123925,3.942246100237264
"CC(=O)Nc1ccc(Nc2coc3ccc4c(C)cc(=O)oc4c23)cc1
",4.54962,0.507337571283,2.470680840815012
"Fc1ccc(C[C@H]2CCCC[NH2+]2)cc1
",1.4841,0.741393017449,3.770251574059902
"Cc1ccc([C@H](C/[NH+]=C/c2cc([N+](=O)[O-])ccc2[O-])N2CCOCC2)o1
",0.14282,0.458481308189,4.100433391983851
"O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
",2.7029,0.6485109448399999,2.157491305346424
"CN(C(=O)CCCn1cncn1)c1ccc(Oc2ccccc2)cc1
",3.5136,0.6471372130449999,2.1532670422883395
"[NH3+][C@@H](c1cc(Br)cs1)[C@@H]1CCOC2(CCSCC2)C1
",3.486,0.854119065282,5.044130255244528
"CCCc1noc(CSCC(=O)N2CCN(C(=O)C3CC3)CC2)n1
",1.3361,0.744756228463,2.404801582270561
"CSc1cccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3ccc(SC)cc3s2)c1
",3.302,0.538885732623,3.5370994969291716
"CC(=O)N1CC[C@H]([NH2+][C@@H](CC2CCCCC2)c2ncccn2)C1
",1.6723,0.905765594686,4.087753588349163
"Cc1cc(F)c(S(=O)(=O)/N=C(\[O-])C2C[C@H](C)O[C@H](C)C2)cc1F
",1.92432,0.622333182065,4.171632421748238
"Cn1ncnc1CCNC(=O)c1cc2cc(F)ccc2[nH]1
",1.408,0.7694153442720001,2.4124197742783235
"Cc1ccc(O)c(CN2CCO[C@H](c3ccccc3Cl)C2)c1
",3.92752,0.899539180838,2.582725329205017
"CCn1ccnc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1=O
",-0.4658,0.710651153781,2.413078731591828
"C[C@@H](Cc1ccccc1Cl)NC(=O)Nc1nncs1
",2.9442,0.902989363389,2.6852058605977227
"O=C(Nc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12)c1ccco1
",5.5402,0.383439791155,2.6039799504324908
"CC1(C)CCN(C(=O)[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)C1
",2.9383,0.8451432325399999,3.2134169328220654
"CCOC(=O)c1c(NC(=S)N2CCC[NH+](C)CC2)sc2c1CC[C@@H](C)C2
",1.9668,0.607513755355,4.126941953848946
"O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ncccn2)C1)Nc1ncccn1
",2.0162,0.6048839838100001,3.2412587378767546
"N#C[C@@H]1CN(c2ccc3c(c2)NC(=O)[C@@H]3O)CCO1
",0.40088,0.778689426214,3.6959399115978964
"Cc1cccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2ccc(C#CCCO)cc2)c1C
",3.36404,0.6332211835580001,3.7690704723578143
"C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1
",2.8933,0.894260317052,4.066439042925792
"CC(C)(C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1
",2.7018,0.90054632644,1.7918680236151945
"Cc1ccc(NC(=O)N2CCC[C@@H]2C2CCC2)cc1S(C)(=O)=O
",3.19492,0.90794153552,2.6399197669701153
"CCC[C@H](C[NH+]1C[C@@H](C)[C@@H](C)C1)[NH2+]C
",-0.481,0.621470505204,6.372202615987356
"C[C@H](NC(=O)[C@@H](C)[NH+]1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1
",2.3064,0.80016991821,3.682478668173138
"Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3C#N)s2)c1
",4.1926,0.597718308803,2.165708874079046
"Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(CC(=O)c3ccc(Cl)cc3)nc12
",2.5566,0.441628022505,2.5248536885768638
"C[C@H]1c2ccsc2CC[NH+]1CC(=O)NCc1cccc(Cl)c1
",2.2199,0.8846252447220001,4.00546927031508
"C[NH+]1CCC[C@@H](C(=O)NCC(C)(C)Cc2ccccc2)C1
",1.2962,0.851050113936,3.9690135976320153
"Cc1ccc(-c2nnc([C@@H](C)N3CCc4c(F)ccc(F)c4C3)o2)cc1
",4.44252,0.666409303092,2.95254233169279
"CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(C(F)(F)F)cc1
",4.641,0.737991917188,3.2660038773813653
"Cc1ccc(C(F)(F)F)cc1NC(=O)CCc1nc(C(C)C)no1
",4.09152,0.856017733124,2.219930555469308
"CC1=NN(C)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2[C@@H]1C
",2.0942,0.625492722733,3.2038803841087318
"CCCc1nc(C)c(C(=O)N(C)c2ccc(Br)cn2)s1
",3.83812,0.8119107596009999,2.5539681030837453
"COc1ccc2[nH]c(C)c(C(=O)C[NH+]3CCN(Cc4ccccc4)CC3)c2c1
",2.06832,0.648737690927,3.129751134406253
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CCOC1CCCCC1
",0.2078,0.767936533865,4.471737347495332
"Cc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nc3ccccc3c2=O)cc1
",4.48112,0.466096676618,2.8048764498276704
"Cc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1
",2.3512,0.688207517641,2.6083430407648263
"C[C@H](CCO)[NH2+]Cc1ccc2[nH]c3c(c2c1)CCCC3
",1.881,0.770101645578,3.7679477787776388
"O=C(NCc1cc[nH+]c(N2CCCC2)c1)N1CCSCC1
",1.3593,0.927102813366,3.3898805931368834
"Cc1ccc2c(c1)=[NH+][C@H](/C(C#N)=C/c1ccccc1C(=O)[O-])[NH+]=2
",-3.2942,0.5980490497100001,4.822194559869524
"C[C@@H](N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1)c1cnccn1
",4.4743,0.840710974502,3.1714413113887594
"Cc1cccc(CN[C@H](C)c2cnc(N3CCCCCCC3)nc2C)n1
",4.10974,0.843455478143,2.827635329613788
"Cc1cc(C)c2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1
",4.21674,0.377185266927,3.7607480775366806
"COc1ccc(C[NH2+]C/C=C/c2ccc(C#N)cc2)cn1
",1.73868,0.826034536691,3.176769723836961
"O=C([O-])CC1(CSC[C@@H]2COc3ccccc32)CC1
",1.816,0.801047466615,3.732877655469517
"CCCNC(=O)c1c(N)n(-c2ccc(OC)cc2OC)c2nc3ccccc3nc12
",3.3129,0.500943477513,2.328184801968959
"O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)s1)c1ccco1
",3.7379,0.574823719931,2.2238494677395853
"CC/N=C1/S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC
",2.9596,0.72293752103,2.9768854444995583
"Cn1nc([C@H]2CCCN(C(=O)c3ccccc3[N+](=O)[O-])C2)n(-c2ccccc2)c1=O
",2.499,0.487715279149,2.8306332122548348
"CC1(C)CC[C@](C[NH3+])(CCOCC(F)(F)F)[C@H]1O
",1.3646,0.7492105478,4.527687408795245
"CCS(=O)(=O)[N-]c1ccc([C@@H](C)[NH2+]Cc2ccnn2C)cc1
",1.5996,0.847649376411,4.764728067450378
"COc1ccc(Cn2c(CNC(=O)c3ccc(OC)cc3)nc3cccnc32)cc1
",3.4268,0.5018998670570001,2.0016947223933617
"O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccc(Cl)c(Cl)c1
",4.7942,0.539491443274,2.3228243497425893
"CC(C)n1ncc2cc(/C=C/C(=O)Oc3ccccc3Cl)c(=O)[nH]c21
",3.5777,0.428817606756,2.7856611262865325
"CC[C@H](NC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C)C(=O)[O-]
",-2.0241,0.659076373342,5.925855183873804
"Cn1ccc(-c2nnc(NC(=O)Cc3ccccc3Cl)o2)n1
",2.3047,0.79892179145,2.37185082971423
"CCC(CC)S(=O)(=O)/N=C(\[O-])c1cccc(-c2ccoc2)c1
",2.5719,0.6033733429429999,3.292940255042999
"CCC[NH2+][C@H](Cc1nc(C)cs1)[C@@H](C)OC
",1.37092,0.793822080894,4.571262520344788
"CCc1nc(CCNC(=O)[C@@H]2CC(=O)Nc3ccc(OC)cc32)cs1
",2.4988,0.829443156769,2.9356836678760665
"CCNC(=O)c1cccc(C[NH2+][C@H](c2ccccc2C)C(C)C)c1
",3.20542,0.794461184203,3.2774947727279766
"COC(=O)[C@@H]1CCCCN1C(=O)c1cc2c(C(C)C)nn(C)c2s1
",2.9259,0.792357771299,3.0397288819023838
"Cc1ccc(C(C)(C)C(=O)N2CCC[C@H](C(=O)NCC(F)(F)F)C2)cc1
",3.18972,0.871993082943,2.7545756373060954
"CNC(=O)C1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)n2)CC1
",1.78752,0.912572300791,2.1238672133835763
"O=C1C[C@@H](C(=O)N2CCC[C@H]2c2cccs2)CN1c1ccccc1Br
",4.2272,0.7175537157809999,3.015721050403867
"COc1ccc(S(=O)(=O)/N=C(\[O-])c2cc3c(s2)CCC3)cc1OC
",1.7498,0.598606873413,2.801490668513555
"O=C(c1ccc(O)cc1)N1CCC([NH+]2CCSCC2)CC1
",0.6285,0.857741318678,3.5407714892846283
"CCOC(=O)CCC(=O)c1ccccc1Cl
",2.866,0.58275147725,1.669680293530151
"C/[NH+]=C(/NCCS(=O)(=O)C(C)(C)C)N1CCN(c2cccc(C)c2)CC1
",-0.01368,0.583605311362,3.0979612337756866
"Cc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3C[C@@H](C)C[C@@H](C)C3)[nH]c(=O)c21
",2.62512,0.7201170661290001,3.689695559192293
"O=C(NCCC1=CCCCC1)[C@@H]1Cc2[nH+]c[nH]c2CN1
",0.8498,0.7241422003679999,4.2850149549679015
"Cc1cnc(C(=O)N2CC[C@]3(CCCN(CCc4ccccc4)C3=O)C2)cn1
",2.4824200000000003,0.819089687606,3.339261549749244
"O=C(NC[C@@H]1COc2ccccc2O1)Nc1cccc(OCC(F)(F)F)c1
",3.5892,0.8088113802920001,2.6809858759142227
"O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1
",4.1561,0.452787087959,2.566175131639289
"CCOCCOc1ccc(CO)nc1
",0.9892,0.700650930346,2.1253882779998303
"CCOC(=O)CS[C@@H]1N=NC(=O)[C@@H]2C[C@@H](c3cccs3)NN12
",1.9404,0.8296308568299999,4.472013015508992
"C[NH+](Cc1nnc(-c2ccccc2F)o1)[C@@H](c1ccc(F)cc1)C1CC1
",3.1808,0.727052181286,3.797063284979867
"[S-]c1ncc(Cc2ccc(Cl)c(Cl)c2)s1
",3.9465,0.7435025033,2.974102349573148
"C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1F
",2.6976,0.677344674506,3.4297233491764616
"COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)CC2)cc1
",3.20814,0.470923378391,2.599376524327788
"Cc1ccc(NCc2cc(=O)n3cc(C)ccc3n2)c(Cl)c1
",3.57684,0.783996872524,2.2131449452760865
"O=C(OCc1csc(-c2cccs2)n1)c1ccc(N2CCCC2=O)cc1
",4.3554,0.5877894875890001,2.2543159267106248
"Cc1ccc2[nH]c(C(=O)[O-])c(CN3CCC[NH+](Cc4ccncc4)CC3)c2c1
",0.52562,0.6924099815970001,4.143156769428177
"CC[C@H](C(C)=O)[C@@H]1CC[C@H](C)[C@H](C)C1
",3.6739,0.654536503807,3.7799658723611365
"C[C@@H](NC(=O)c1ccc(C(N)=O)cc1)c1ccncc1
",1.6715,0.8922156493860001,2.195130679497609
"Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(O)cc3O)c3c(C)noc3n2)s1
",4.01904,0.350755636608,2.6358559008700593
"CO[C@H]1CCC[C@@H]1OC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1
",2.95792,0.78002126694,3.0953460020673638
"CC(C)(C)c1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1
",2.9995,0.505561725285,2.171911791797536
"FC(F)(F)c1cccc(Cn2nnnc2-c2ccc(Cl)cc2)c1
",4.0606,0.6965030016949999,2.0623291220862607
"CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@H](c4cccnc4)[C@H]32)cc1OC
",5.2075,0.369761873869,3.7065238245375465
"O=C(CN1C(=O)[C@H](C(=O)N2CCCCC2)Sc2ccccc21)NCCC1=CCCCC1
",3.5131,0.529417017501,3.0770852360602188
"O=C(CS(=O)(=O)c1ccc2ccccc2n1)NCC1(c2ccccc2)CC1
",2.8565,0.7081584464820001,2.4011998879119467
"CC(C)[NH+](C)CCOC(=O)c1ccccc1
",0.7665,0.7583278342149999,3.3941816161977614
"C[C@H](C(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1)[NH+](C)C
",-0.9167,0.760542482113,3.677564804850881
"Cc1ncsc1-c1nnc([C@H]2CCCN2S(=O)(=O)c2ccc(F)c(F)c2)o1
",3.30552,0.641789802395,3.1894197210164905
"COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)c(OC)cc1Cl
",3.07132,0.676775572604,2.634723445120964
"Cc1cc(C(=O)N2CCN(C(=O)Cn3ccccc3=O)CC2)c(C)o1
",1.04274,0.845937440369,2.256538269143673
"O=[N+]([O-])c1cnn(CCN2CCOC[C@@H]2C2CC2)c1
",0.9021,0.5934137716269999,3.1824289375207986
"CCC(C)(C)[NH+](C)Cc1cnn(C(C)(C)C)c1
",1.8414,0.8550805706710001,4.403404268144532
"COc1ccc(S(=O)(=O)NCc2cccn2Cc2cccc(F)c2)cc1
",3.1626,0.681359082116,2.04859580962998
"NC(=O)[C@H]1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)c2ccccc21
",2.6308,0.773146353507,2.8460931686215147
"CCCCN1C[C@@H](C(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1=O
",2.1395,0.7942334355349999,3.1741045945728117
"Cc1cc(-c2csc(NC(=O)c3cc(C)n(-c4ccccn4)c3C)n2)c(C)o1
",5.0747800000000005,0.504641145303,2.4870096868242992
"CCC(CC)(C[NH3+])NC(=O)C[C@@H]1CCCCO1
",0.8625,0.737799865452,3.654534300877754
"C[NH2+][C@H]1CCCN(c2ncc(F)cn2)C1
",-0.2223,0.7597310987029999,3.9795571199558326
"CCCc1nc(CN(C)CCC#N)cs1
",2.44108,0.7431599169650001,2.53478037155117
"CCN(C(C)=O)c1nc(/C=C2\CCc3ccccc3C2=O)cs1
",3.7284,0.7846284647920001,2.6193236782992777
"Cc1ccc(C(=O)NC(=S)NNC(=O)CCc2ccccc2)cc1
",2.26332,0.59054936544,1.8085271478814209
"CS[C@@H]1CCC[C@@H](NC(=O)CN2CCCOC2=O)C1
",1.6191,0.860326807738,3.403752732110716
"NC(=[NH2+])NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3nc3cc(Cl)ccc23)cc1
",2.1441,0.257272463644,2.8437976526476945
"O=C(NCCN1CCOCC1)c1ccc(-n2cccn2)cc1
",0.9343,0.90563178256,1.9924724696127925
"CC1=CC2=C(C(N)=O)C(=O)O[C@]2(C)[C@@H](c2ccccc2)C1
",2.2176,0.669843230717,3.71385103412889
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC)c3)C2=O)cc1
",2.7603,0.6460602029029999,2.087003897060693
"O=C(N[C@@H]1C(=O)NN[C@H]1c1ccccc1)c1ccc(F)cc1
",1.2998,0.808960694317,2.93099014943596
"O=C([O-])[C@H]1CC[C@H]2CCCC[C@@H]2[NH+]1C[C@@H]1CCCCO1
",-0.0885,0.810603250195,5.123284104941204
"Cc1cc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc(Cl)c1
",4.75614,0.422259720913,2.400965063173059
"O=C(NCCCO)c1cnn2c1OCCC2
",-0.2222,0.7175247671449999,2.758837773007196
"[NH3+][C@@H]1CCC[C@H]1CCN1C(=O)c2cccc3cccc1c23
",2.6007,0.920796355691,3.5567171862356872
"O=C(CN1CCC2(CC1)OCCO2)Nc1nc(C[NH+]2CCCC2)cs1
",0.0992,0.793402411077,4.11643164597334
"O=C(CN1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1)NCc1ccccc1Cl
",2.5885,0.727817420256,2.8931130473856403
"COc1ccc(N2CCN(C(=O)COC(=O)Cc3ccc4c(c3)CCCC4)CC2)cc1
",3.0085,0.6630489047770001,2.135916011294705
"Cc1ccc(C(=O)Nc2nc(CC(N)=O)cs2)cc1NC(=O)c1ccco1
",2.57692,0.600361656167,2.1863008606234478
"O=C(CCSc1ccccc1)N1CCC(CSc2ccccn2)CC1
",4.5947,0.636066933361,2.27312275384816
"CC(C)[C@@H](C)N(CC(F)(F)F)C(=O)c1cccc2c1OCC(=O)N2
",3.0665,0.902411420074,3.2098796249093766
"Cc1cc(C(=O)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[nH]n1
",2.25342,0.7332644985150001,2.8595703164206654
"Cc1cc(S(=O)(=O)N[C@H](c2nccs2)C2CC2)c(F)cc1F
",3.15932,0.893660400679,3.095432581952269
"CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
",3.6061,0.431057669921,2.5407739256986956
"O=C(Nc1cnc2ccccc2c1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
",3.998,0.458110923372,2.0850664071083305
"C[C@H]1C=C(c2nc(-c3cncc(Br)c3)no2)C(=N)S1
",3.39007,0.891169045338,3.7797161170079785
"Cc1n[nH]c(C)c1CCC(=O)N1CCC(OCc2ccccc2F)CC1
",3.3060400000000003,0.845759868007,2.3716527742869467
"O=C(CCn1cccn1)N[C@H]1CC[NH2+]C1
",-1.2749,0.6850705384639999,4.071742133779219
"C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(Cl)nc(Cl)c1
",4.4028,0.8002431737800001,2.4428984154894597
"CC[NH2+][C@@H](c1ccc(Br)o1)c1ccccc1F
",2.8539,0.917308936961,3.747950421990685
"COc1cccc(C[NH+](C)[C@H](C)[C@@H](C)S(C)(=O)=O)c1OC
",0.5401,0.813268470892,4.194205566466692
"Cn1nccc1CN1CCC[C@H](CN2CCOCC2)C1
",0.9643,0.8333652589480001,2.82456723658459
"CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCC2)CC1
",1.3795,0.8055270977590001,2.1308584322366286
"CCOC(=O)C[C@H](C)CNC(=O)N1CCC[C@H]1c1ccccc1
",3.1224,0.80916515181,2.8393429303963256
"Cc1ccc(N2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)cc1F
",3.82092,0.613440636628,2.7422555842778085
"COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)c3snnc3C)nc12
",1.56454,0.695611991999,3.4554506433098138
"Cc1cc(C)cc(N2CCC(C(=O)[C@H](C#N)c3ccccn3)=C2[O-])c1
",2.35692,0.85920515884,3.52840441698611
"CCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc(Cl)c1
",1.1083,0.605697779036,2.817727551243157
"COc1cccc([C@@H](C)[NH+]2CCN(Cc3cccc4cn[nH]c34)CC2)c1
",2.0332,0.742917012131,3.804257661597594
"CCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1OC
",4.62744,0.578914561299,3.0926008304658126
"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1cccnc1N1CCCC1
",3.4919,0.82781600228,2.5601313404496864
"COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1[O-]
",0.1108,0.340162354362,2.995577858935073
"COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1
",4.7374,0.717226815458,3.280077465579595
"Cc1ccc2nc(C)cc(C(=O)Nc3nc4ccccc4s3)c2c1
",4.71364,0.552044751391,1.9707578876020584
"O=C(/C=C\c1ccc(F)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.7976,0.6689615829760001,2.8928560531065117
"CC[C@H](C)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1
",4.3346,0.5213834440489999,2.8346566695280764
"C[C@@H]1CC([NH+](CCCCO)C2CC2)C[C@H](C)C1
",1.6309,0.6835997297149999,5.083816211412198
"COc1ccc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2c1
",4.56952,0.663942180287,2.1508686283090785
"CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OCC)c2)s1
",4.8846,0.385865544389,3.035690433829753
"Cn1cc([C@H]2C[C@H]2C(=O)Nc2ccc(N3CCCCCC3)cc2)cn1
",3.5427,0.905577157373,2.9105084845450686
"Cc1ncccc1O[C@H]1C[C@@H]([NH3+])C12CCCC2
",1.71202,0.8517484989749999,4.436299239357626
"Cc1c(C(=O)NC2CCCCCC2)sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c12
",3.72352,0.687816271313,3.2511450181616235
"O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)NCc1ccc(CC(=O)NC2CC2)cc1
",2.2189,0.6832640183480001,2.8904650879773985
"CCOC(=O)CCC(=O)N1CCN(c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)CC1
",0.85144,0.631359130079,3.0910579924405837
"CCN[C@@H](Cc1ncnn1C(C)C)C[NH+](C)C
",-0.4759,0.70326753582,4.218324836706404
"COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)ccc1O
",3.0921,0.33419276780900004,2.2654677357801365
"COc1ccc([C@H](C)NC(=O)N(C)C2CCCCC2)cc1F
",3.8694,0.887671724659,2.5384163398337325
"CC(C)CO[C@H]1CCN(C(=O)C(=O)Nc2nn(C(C)C)cc2C#N)C1
",1.54768,0.8221156948899999,3.5079366600371777
"O=C(NC1CC1)c1ccc(OC[C@H]2CCCN2C(=O)[C@H]2CCCO2)cc1
",2.1276,0.849044167937,2.9181327652293465
"Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(-c3cccs3)nc2n(C)c1=O
",1.9066,0.4923760036330001,2.5650917507895183
"O=C(c1ccc(-c2cnco2)cc1)N1CCC[NH+](C2CC2)CC1
",1.2348,0.93851346912,3.855168905890896
"COc1ccc(OCC(=O)Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1
",3.2298,0.47557382719,2.1137719430648314
"C[C@H]1CO[C@@H](C23CC4CC(CC(C4)C2)C3)C[NH2+]1
",1.5535,0.741066366978,5.783747094379192
"Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12
",2.82002,0.443253328426,2.1965619825324847
"O=C1CCCCN1c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
",1.5044,0.7792220547669999,2.1977528438079617
"Clc1ccc(-c2[nH]ncc2Br)cc1
",3.4926,0.813609874474,2.207203159572236
"COc1ccc(CN(C)c2ccc(-c3nc(C(C)C)no3)cc2[N+](=O)[O-])cc1
",4.4132,0.42211249886,2.369129438153788
"C[C@H]1C[C@H](c2ccccc2)[C@H](C)N1C(=O)c1ncn(-c2ccccc2)n1
",3.674,0.707223229764,3.4968467082254553
"CCCc1nnc(NC(=O)N(C)C[C@H]2CCOC2)s1
",1.9908,0.902290776009,2.9838032964951573
"Cc1cc(=O)[nH]c(C[NH2+]C2CCN(c3cccc(-c4cccc(F)c4)c3)CC2)n1
",2.61682,0.698278051265,3.221729756686061
"COCc1nc2cccnc2n1C1CCN(C(=O)Nc2ccc(C)cc2)CC1
",3.75512,0.727334618091,2.303716946372063
"C=CCOc1c(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cccc1OC
",3.6131,0.415108727963,2.42341846933053
"Cc1cccc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)n1
",5.07262,0.677231569366,2.1127823765241303
"CC/[NH+]=C(/NCc1cccc2ccccc12)N1CC[C@@H](CN2CCOCC2)C1
",1.04,0.608197453393,3.3635903190111227
"Cc1cnc([C@H](NC(=O)Nc2cncc3ccccc23)C2CC2)s1
",4.27252,0.7158029029899999,3.07015594179901
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N(C)C2CCN(S(C)(=O)=O)CC2)C1
",0.7606,0.8509128172499999,4.3018564988944785
"CN(C)C(=O)/C(C#N)=C1/C(=O)Nc2ccccc21
",1.00408,0.596883090388,2.612449020968368
"CCc1cccc2sc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc12
",4.5836,0.583450941158,2.1579310279251978
"CC(C)[C@H](C)NC(=O)CS(=O)(=O)Cc1cn2ccccc2n1
",1.4098,0.8804561497750001,3.0627348896445774
"Cc1cc(Cl)cc(C(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)c1
",3.52912,0.814964519112,2.7289440845879813
"COc1cc2c(c(C[NH+](C)CCNS(C)(=O)=O)c1)O[C@H](C)C2
",-0.4175,0.739919939279,4.278703556029365
"CC(C)(C)C(=O)c1ncco1
",1.9034,0.582062009925,2.859696357517388
"Cc1nnsc1C(=O)N[C@@H]1CCC[NH+](CC2CCCCC2)C1
",1.20392,0.886033881127,4.360055911798597
"CNC(=O)c1ccc(C[NH+]2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)o1
",3.0857,0.780104362277,4.0827014338655445
"CCCC(=O)N1CCC(C(=O)N(Cc2ccc(C)o2)C(C)C)CC1
",3.36372,0.7861532383159999,2.3027950417522547
"N#Cc1cccc(NC(=O)CCCOc2ccc(Br)cc2)c1
",4.11848,0.759664523028,1.8028596209230208
"O=C([O-])c1nccnc1C(=O)N1CCC(Cc2ccccc2)CC1
",0.935,0.8474115582780001,2.4981318006455364
"O=C1CCC[C@@]12CCN(Cc1ccc(F)cc1)C2=O
",2.2974,0.767275928193,3.27915252126067
"COc1cccc([C@@H]2C(C#N)=C(N)N(c3nc[nH]n3)C3=C2C(=O)CC(C)(C)C3)c1
",2.75418,0.821808347774,3.629371411244003
"Clc1cccnc1-n1ccc(NCc2ccoc2)n1
",3.1258,0.783607477299,2.5869950973706715
"CCNC(=O)C[C@H](NCC(F)(F)F)C(N)=O
",-0.4816,0.609758806947,2.9333438539599985
"CNc1ccc(Cl)cc1C(=O)NCC1C(C)(C)C1(C)C
",3.7937,0.8600197605750001,2.447301594208005
"CC[NH+]1CCN(c2nc(N(C)C)nc3c2cnn3C)CC1
",-0.8459,0.8360129469069999,3.854682994617306
"COc1ccccc1/C=C(/C)C[NH2+]C(C)C
",2.0703,0.8109215713240001,3.1390939298937863
"O=C([O-])CN(CC(F)(F)F)c1nc(-c2ccccc2)cs1
",1.9287,0.850783195859,2.7887123206974227
"O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",0.6164,0.551801862248,2.9084468782382618
"C=CCn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21
",3.7999,0.644114093262,2.8985022485357517
"CC(C)COc1nc(N(C)c2ccccc2)ccc1N
",3.4665,0.8848212831550001,2.2710229382485814
"CC[C@H](C#N)[C@@H](O)CC(C)C
",1.94318,0.677743822855,3.704564381293686
"O=C(CC1CCCC1)[C@@H]1C[NH+]2CCN1CC2
",-0.2815,0.736194902049,5.2246849038664385
"O=C(Nc1ccccc1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1
",3.5218,0.7598638224590001,2.741995384914945
"CCCCn1nc(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)c2ccccc2c1=O
",4.1412,0.8139634570469999,4.07006264274044
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)/C=C(/C)c1ccc(F)cc1F
",2.7875,0.785886872991,3.0008751294456992
"CCCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
",3.4113,0.484597326236,2.1852630206482964
"Cc1c(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cnn1C(C)C
",3.16442,0.7537424866949999,2.886719098844557
"CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCc2nn(C)c(=O)cc2C1
",1.262,0.843577685964,4.359488411369046
"Cc1nn(C)cc1C[NH+]1CCC[C@H]1CCCO
",0.04832,0.782098732771,4.838605626837012
"C[C@@H](NC(=O)NCc1cccc([N+]2=CCCC2)c1)[C@@H]1CCCO1
",2.5619,0.818675911412,3.8578123713572015
"C[C@@H]1C[C@H](c2ccc(F)cc2)C[NH+]1Cc1cccn1C
",2.1251,0.880642909918,4.345859589052018
"Cc1c(NC(=O)C[C@@H]2CCCO2)cccc1S(=O)(=O)NC1CC1
",1.94332,0.8348210366590001,2.6645159208162688
"CC(=O)Nc1ccc(N2CCCCCC2)c(C(=O)[O-])c1
",1.3889,0.913998383103,2.285811125061768
"CCOc1ccnc(N2CCCN(Cc3c[nH]nc3C(C)(C)C)CC2)n1
",2.6082,0.883359340877,2.87064944788362
"CC[C@@H](O)C[NH+](C)Cc1nccn1C(F)F
",0.0638,0.7509895567560001,4.795143557911873
"O=C1CC(=O)N(c2ccccc2Cc2ccccc2)C1
",2.5832,0.7978939775830001,2.147137546054568
"CC(C)CC1CCN(C(=O)C(=O)Nc2ccc([S@](C)=O)c(F)c2)CC1
",2.7863,0.826276463775,3.0402950310779016
"C[C@H](NC(=O)N(C)C1CC1)c1cccc(-n2ccnc2)c1
",2.7371,0.933403615179,2.779016834767434
"CCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3)nc21
",3.70779,0.532633992016,2.287985864595377
"C[C@@H](O)[C@H]1CCC[NH+](C[C@H](O)c2ccccc2Br)C1
",1.1582,0.7860163568619999,4.766961257220543
"CC(C)[C@@H](C(=O)Nc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1
",4.299,0.7121055167739999,2.7013423894361974
"COc1ccc(C)c(NC(=O)c2ccccc2F)c1
",3.39502,0.898923868909,1.498902934816245
"C[NH+](C)C1([C@H](O)Cc2ccccc2Cl)CCCCC1
",2.0908,0.872099920056,3.779492217636909
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)[C@H]1COc2ccc(F)cc2C1
",0.5602,0.8680566150229999,4.431237523204159
"O=C(NCc1ncccc1F)N[C@H]1CCCC[C@H]1OC1CCCC1
",3.2903,0.8529007764129999,3.219594321513947
"CC(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1
",0.5152,0.630062638946,3.3153913515663684
"Cc1cccc2cc(C(=O)N3CC[C@]4(CCCN(CCO)C4=O)C3)n(C)c12
",1.93372,0.904339429499,3.599733723109937
"O=C(NCCC[C@H]1CCOC1)c1cc(Cn2cnc3ccccc32)[nH]n1
",2.3542,0.639304954464,3.0289247681752265
"Cc1ccccc1OCC(=O)OCc1cnn(C)c1
",1.85072,0.774898365626,1.9841797127552887
"CC(C)C[C@@H](C)[NH2+][C@H](C)C(=O)OC(C)(C)C
",1.7146,0.7364469613860001,4.126911751114019
"O=C(Nc1ccc(Br)cc1)C1CN(C(=O)c2ccc(F)c(F)c2)C1
",3.438,0.847955628459,1.9090817550389705
"CCc1ccc[n+](-c2nc([O-])sc2/C=N/NC(N)=O)c1
",0.058,0.485147505518,3.641216070116712
"CC1CCC(C[NH2+][C@@H](C)C[C@H]2CCCCC[NH2+]2)CC1
",1.6607,0.7666250926420001,5.0749379535559385
"COCCCCCNC(=O)N1CC[C@@H](C)C[C@H]1c1ccc(C)o1
",3.88732,0.749694688193,3.1980094392720653
"CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O
",3.2345,0.802168237116,2.613953042355
"O=C(C[C@@H]1C(=O)Nc2c(-c3ccc(F)cc3)cnn21)Nc1cccc(OC(F)(F)F)c1
",4.1098,0.5699156713579999,3.1329171193493432
"C[C@@]1(CN2CCCCC2=[NH2+])CCCO1
",0.199,0.7036623940260001,4.216714810457652
"COCc1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1
",2.5898,0.525652324143,2.394507140835364
"Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1
",4.052219999999998,0.6133064281580001,3.2657563525396194
"O=C(Nc1cnn(-c2ncccn2)c1)c1ccc(F)cc1
",2.0537,0.801781713701,2.076529370747428
"CCCc1c(C(=O)[O-])nnn1-c1cc(OC)ccc1F
",0.731,0.8189202414319999,2.734396075111718
"Cc1cccc(CN(Cc2cccc(C)[nH+]2)Cc2ccccc2C#N)n1
",3.58662,0.670166680092,3.1847396433098147
"COc1ccc(/N=C2\NS(=O)(=O)C(c3ccccc3)=C2C)cc1Cl
",3.7428,0.877704088886,2.8531719543918563
"CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[nH]c1=O
",2.86492,0.478341317352,3.3174440353458166
"CCOC(=O)C[C@@H]1NC(=O)NC1=N
",-0.40173,0.541636066522,3.536693150598514
"C=CCNC(=O)CCNC(=O)c1ccccc1
",1.1087,0.7311710369040001,1.7082521587636332
"C[C@H]1CN(c2nc3ccccc3nc2N)CC[NH2+]1
",-0.0161,0.7610569038130001,3.8466060708757706
"COc1ccc(-c2cc(-c3cc(OC)ccc3OC)n3ncnc3n2)cc1
",3.4841,0.5292911361079999,2.2435626482285524
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCCC(=O)N(C)C
",1.82574,0.7987378167300001,2.1671371817713543
"Cn1c(=O)c2c(nc(N3CCCCC3)n2CC/[NH+]=C2\CCCN2)n(C)c1=O
",-1.7135,0.7056280686390001,3.4702398479519068
"C[C@@H](O)C[NH2+][C@H](C)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
",1.4988,0.816317858001,4.224800036996162
"O=C(Nc1ncc(-c2ccccc2)s1)N[C@@H]1CCN(C(=O)c2ccccn2)C1
",3.2413,0.701019420021,2.71219579381842
"C[C@H]1CCc2sc(C(=O)NNC(=O)C(C)(C)C)cc2C1
",2.68,0.779191968429,2.9367342509261807
"Cc1cccc(CN(C)C(=O)[C@@]2(C(F)(F)F)CC[NH2+]C2)n1
",0.8642200000000001,0.914344920191,4.077043857343432
"[NH3+]C[C@H]1CC[C@H](c2ccccc2)C[C@H]1n1cccn1
",2.25,0.901235004116,3.900865524923674
"CCc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1
",2.42762,0.7842381193979999,2.3890138114353725
"CCN1CCO[C@H](C(=O)Nc2ccc(N3CCCC3)c(F)c2)C1
",2.0851,0.926077648799,2.6317120746624223
"CC(=O)c1ccc(OCc2nc(-c3ccco3)oc2C)cc1F
",4.16372,0.635614548371,2.3307037966424726
"C[NH2+][C@H]1CCC[C@@H]1CC[S@@](=O)Cc1ccccc1C
",1.99572,0.853759100967,4.383506367414517
"O=[N+]([O-])c1ccc(/C=[NH+]/[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1
",0.097,0.378633275833,3.818593709266743
"O=C(Cc1ccc(NC(=O)c2cccc3ccccc23)cc1)NC1CC1
",3.9132,0.7125898679580001,1.7430854894636614
"COc1ccc(CNC(=O)[C@@H](OC(C)=O)c2ccccc2)cc1
",2.6158,0.830191483714,2.20448118708846
"C[C@@H](NC(=O)CCCc1ccccc1)c1cc2c(cc1Br)OCCO2
",4.4204,0.742374163616,2.5599908455575395
"O=C(C[C@H](O)c1ccccc1)N[C@H](CCO)C1CC1
",1.3873,0.7033427175589999,2.9864351220478227
"Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1
",3.42924,0.655463268979,1.9712614881874904
"Cc1cc(NC(=O)C(=O)NC[C@@H](C2CCCCC2)[NH+](C)C)c2ncccc2c1
",1.6913200000000002,0.693575950669,3.5606960099345044
"CCCNC(=O)CNC(=O)NC1CCC(O)CC1
",0.1153,0.578421300556,2.1078785029149927
"Cc1ccccc1N1CC[NH+](C/C=C\c2ccccc2[N+](=O)[O-])CC1
",2.32152,0.673268856068,3.2995666207920262
"CCn1ccc(CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3ncnn23)n1
",2.419,0.531954532719,2.6754123523549698
"CCC[NH2+][C@@H](Cc1ccc(OC)nc1)c1cnn(C)c1
",1.0809,0.833410918302,3.899704696270311
"CCc1nn(C)cc1CNC(=O)N1CCC[C@@H]([C@H](O)c2[nH+]ccn2C)C1
",0.7903,0.838584059938,4.37448652708393
"CC[NH+]1CCC[C@H]1CN(C)c1ccc(C(C)=O)cc1F
",1.5317,0.834681251181,4.350148301926355
"C[C@H]1C[C@H]1NC(=O)c1cccc(NC(=O)CCn2cc[nH+]c2)c1
",1.4692,0.855364832022,3.763090149331235
"Cc1cnc2c(c1)nc(N)n2[C@@H](C)CN1CCOCC1
",1.21512,0.922708215909,3.1110277731933875
"O=C1Nc2cc(S(=O)(=O)NCCN3CCOCC3)ccc2S[C@H]1C(=O)N1CCCCCC1
",1.1125,0.592667121787,3.0869813684992424
"Cc1ccc2nc(COc3cccc(C(=O)N4CCC[C@@H](O)C4)c3)cn2c1
",2.81862,0.766905244305,2.767942050508859
"CCS[C@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](CCO)C1
",2.8547,0.814219448854,3.557288993040117
"Cc1cccc(C(=O)NNC(=O)[C@@H](C)Nc2cccc(C)c2C)c1
",2.87346,0.751279531223,2.404393916867418
"C=CC[NH2+][C@H](C(=O)[O-])c1cnn(C)c1C
",-1.73108,0.621380147478,4.813694266646354
"C[C@]1(C(=O)NCCc2nnc(-c3ccccc3)o2)CC1(Cl)Cl
",2.9792,0.84155293235,2.8373162137303267
"O=C(/C=C/c1ccncc1)NC1(c2ccc(F)cc2)CCCC1
",3.8196,0.84542390398,2.3907974078762444
"Cc1ccc(C#N)cc1N[C@@H](C)C[C@@H]1CCC[NH2+]1
",1.783,0.854149550264,4.288430375965746
"CCS(=O)(=O)C[C@H](C)N(C)C(=O)/C=C/c1cccc(F)c1
",2.1205,0.7588973510439999,2.9765821309119684
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](C)c2ccc(OC)cc2F)C1
",1.2625,0.8701898077269999,3.879790113406415
"CC(C)n1ncc2cc(C(=O)N3CCc4[nH+]nc(N)cc4C3)cnc21
",1.002,0.761116659133,3.564007899231897
"COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccccn1)cn2C
",2.1944,0.8070831043600001,2.036705216760817
"CN1C(=O)C=C(Nc2ccc(O)cc2)C1=O
",0.6866,0.575572217984,2.444039034788892
"C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(N3CCCC3)c2)C[C@H]1O
",1.4546,0.8129110958910001,2.98430069514032
"O=C([C@@H]1SCCc2sccc21)N1CC[C@H](Nc2ccccc2)C1
",3.7915,0.8915725785870001,3.3493895645766236
"CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(c2nc(C)cc(C)c2C#N)C1
",3.19732,0.806738416391,3.103245527415988
"CC[C@H]1CCCC[NH+]1[C@@H](C)C(=O)Nc1ccc(N)cc1Cl
",2.0966,0.748972238605,4.397011831236403
"Cc1ccc(C)c(S(=O)(=O)[N-]/N=C2\C(O)=Nc3c(Br)cc(F)cc32)c1
",4.27334,0.71422446076,3.667977028031847
"Cc1ccccc1[C@@H]([NH2+]Cc1c(C)nn(CCO)c1C)C(C)(C)C
",2.65146,0.8523093970360001,3.672224868992217
"C[C@@H]([NH2+]Cc1cccc2c1OCCO2)c1ccc2c(c1)OCCCO2
",2.4437,0.926966286139,3.5504513964930897
"COc1ccc(Cl)cc1CN(C)C(=O)c1ccccc1-c1cncnc1
",4.0778,0.656258755606,2.1530968491310207
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)N1CCC[C@@H]2CCCC[C@H]21
",4.35292,0.702270679736,3.2104528644856467
"COc1ccc([C@H](C)n2nnc3ccccc32)cc1
",3.0492,0.7116719261869999,2.3342247417166035
"Cc1ccc(CNc2nc(OCC(=O)[O-])cc(C(F)(F)F)n2)cc1
",1.54462,0.866339332157,2.708917419374634
"COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1
",-0.1373,0.792434623467,3.0134146723232327
"CCOC(=O)c1cnc(C(F)(F)F)nc1NNC(=O)c1ccno1
",1.4169999999999998,0.623047820641,2.8291649718221863
"COc1cccc(CNC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1OC1CCCC1
",1.8814,0.685162273492,3.825780965875437
"CCC[NH+](C)C[C@@H]1CCN(Cc2cc(Br)c3c(c2)OCCCO3)C1
",2.357,0.797815554147,4.1096970162105535
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1C1CC1
",3.26792,0.7118732368430001,3.110861016563048
"C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCOC)c1
",4.2028,0.509431906702,2.9122310403091336
"C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@@]12C
",2.2902,0.382332746514,4.426720765836607
"CC(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1
",3.9213,0.712148461231,2.141557049376108
"CCc1onc(C)c1NC(=O)CCCOc1cccc(C)c1
",3.65154,0.7718587054330001,2.2701955656234816
"O=[N+]([O-])c1cc(C(F)(F)F)cc(Cl)c1F
",3.4061,0.422262024347,2.3708266410711225
"Cc1ccc(NC(=S)NC(=O)/C=C\c2ccccc2)c(C)c1
",3.82984,0.6477133222429999,1.89245238944482
"Cn1cc(C[NH+](C)[C@H]2CCC[C@H](C3CC3)C2)cn1
",1.4036,0.863780449784,4.612614328011627
"O=C(NCc1ccc(OCc2ccccc2)cc1)c1ccnc2ncccc12
",4.1388,0.533521240703,1.9697599079620147
"O=C1NC(=O)[C@H](CC(=O)N(c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)N1
",2.3794,0.607505057463,3.2862446310472526
"CN(C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C1(C#N)CCC1
",2.72168,0.827488459159,2.550809987838525
"CC(=O)c1ccc(SCC(=O)NNC(=O)c2ccccc2)c(F)c1
",2.5816,0.494462666058,1.9540171897535088
"CC(C)[NH2+]C[C@H](Cc1cscn1)c1ccccc1F
",2.5803,0.8629728901579999,3.8137007323925936
"O=C(CSc1nc([O-])c2cnn(-c3ccccc3)c2n1)Nc1ccccc1OC(F)F
",3.2213,0.340734713023,2.694740522962812
"CC(C)C[C@H](C)[NH2+][C@H](C)C(=O)NC1CCCCC1
",1.8218,0.752140009131,3.8081475243635667
"Cc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(C)cc2)cc1
",4.6805400000000015,0.573290351815,2.8083696407922325
"O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)n[nH]1
",2.7488,0.421490506612,2.152522390022796
"C[C@H]1C[C@@H](C)C[NH+](C2=CC(=[N+]3CCCC3)CC(C)(C)C2)C1
",2.4984,0.708938183331,5.377077923939726
"CC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S
",4.63119,0.78331453098,2.510281966455942
"CCN1C(=O)CN(CN(CCC#N)CC2CC2)C1=O
",0.8536799999999999,0.649403721665,2.961695984944635
"CC[C@@H](C)[NH2+][C@H](CC(=O)NC)C(N)=O
",-1.6617,0.51026112288,4.5967100153039775
"Cc1cccc(S(=O)(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)c1C#N
",2.80188,0.825385748528,2.6647434745555554
"N#Cc1ccncc1NCc1cccnc1-n1cncn1
",1.54108,0.784506851696,2.6066438685711257
"CCC1(CC)CC[NH2+]C[C@@H]1c1cccc(Cl)c1
",3.1971,0.838391054603,4.091378306606068
"CC[NH2+]C[C@H](Cc1c(Br)c(C)nn1C)c1ccccc1C
",2.7090400000000003,0.8493557948459999,3.7433936409536495
"CCCn1c(C)nn(CN2CCN(C(=O)C(C)(C)C)CC2)c1=S
",2.28031,0.791254141823,2.6255901451822705
"CC(C)c1nccn1Cc1cccc(NC(=O)[C@H](C)S(C)(=O)=O)c1
",2.4264,0.868243206965,2.767259425205236
"COCCN(CC(C)C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
",-0.4353,0.700342482004,2.548809674752992
"CC(C)COC1CCN(C(=O)Nc2ccnn2Cc2ccccn2)CC1
",2.9953,0.853694310212,2.5086651817713523
"O=C(C1=C([O-])C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1)c1ccncc1
",1.1681,0.575238277275,3.9309877726603637
"Cc1ccc([C@H]([NH3+])CC23CC4CC(CC(C4)C2)C3)c(C)c1
",4.19294,0.827679960472,4.545542081970631
"COc1ccc(F)cc1NC(=O)N1CCN([C@@H](C)C(F)(F)F)CC1
",2.9346,0.846075013799,2.737760726980383
"Cc1ccc(C)c(S[C@H](C(=O)N2CCC(C(N)=O)CC2)C(C)C)c1
",3.14404,0.820257448865,2.8771829755010927
"COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl
",3.8461,0.634590651415,3.4187369788335484
"O=C(CN1CCN(C(=O)N2CCOCC2)CC1)NCc1ccc(F)cc1
",0.5117,0.8626236767059999,2.02740425869443
"COc1cccc2c1OC[C@@H](CNC(=O)c1ccc3c(c1)NC(=O)CN3)C2
",2.0403,0.773260597948,3.0482947132307543
"O=C1O[C@H](C(Cl)(Cl)Cl)Nc2ccccc21
",2.9652,0.573850771491,3.3658020433818123
"CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(OC(F)F)cc2)c1
",2.7195,0.7926753203329999,1.9888843106987637
"COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC
",3.7856,0.5587797860329999,3.6198665693242447
"Cc1cc(C(=O)NCc2ccc([S@@](C)=O)cc2)c(N)c([N+](=O)[O-])c1
",2.15282,0.490040109788,2.867137058341332
"C[C@H]1SC(/N=C/c2ccc(N(C)C)cc2)=NNC1=O
",1.694,0.8430710423960001,3.4138440318604215
"C[C@@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
",1.3289,0.424473979305,2.550276269551896
"CCO[C@H]1CCCN(C(=O)NCc2ccc(N3CCSCC3)cc2)C1
",2.9503,0.865462135166,2.7810192175280357
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)[C@@H]1C[C@H]1c1ccccc1F
",2.752,0.8921603122310001,3.2287291535695837
"Cc1ccc(C)c(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1
",3.61264,0.906400282194,1.8082821577082715
"Cc1cc(S(=O)(=O)[N-]c2cc(C(N)=O)cc(F)c2C)sc1C
",3.30546,0.9083814222,3.531492853207977
"CCc1cnc(C[NH2+][C@H](C)c2nccs2)s1
",1.9866,0.891043381866,4.265277633224212
"C[C@@H]([NH2+]C[C@H]1CCCN1S(C)(=O)=O)c1nc2cc(Cl)ccc2n1C
",1.2751,0.8699310111249999,3.977665730105355
"Cc1ccc(CNC(=O)c2cccc(C[S@@](C)=O)c2)cc1
",2.80352,0.916940457957,2.35147811247278
"COc1cccc(/C=N/NC(=O)c2ccccc2N)c1O
",1.7469,0.456070275012,2.0630282358167857
"C[C@H](CN1CCOCC1)N(C)Cc1nc2ccccc2s1
",2.4488,0.847894691447,2.7616400078710743
"COc1ccc(NC(=O)N2CC[C@@H](C)C[C@H]2C)c(Br)n1
",3.505,0.8182370001420001,3.31656312710118
"C[C@H](Nc1ccc(S(C)(=O)=O)cc1)c1ccoc1
",2.8562,0.916270797062,2.6450455738343503
"CCS(=O)(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1
",2.4328,0.891167737216,1.9491221742937483
"COCC[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)C1CC1
",2.6543,0.790583992609,3.7943244809104884
"C[C@@H](NC(=O)c1c[nH]c2cccc(F)c12)c1ccccc1
",3.798,0.730915711663,2.3914336144284505
"Cc1cccc(C(=O)N[C@H](C(=O)[C@@H](C#N)c2ccccn2)C(C)C)c1
",3.0209,0.869876080757,3.0877174550861417
"C[NH+](C)C(C)(C)CNC(=O)c1cnn(Cc2ccccc2Cl)c1
",1.2377,0.844113399968,3.033309003743064
"Clc1cc(Cl)c2nc(Cc3nc(-c4c[nH]c5ncccc45)cs3)cn2c1
",5.2317,0.434561724134,2.8519851574798567
"Cc1ccc(C(=O)NCC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)cc1C
",2.59114,0.853898970011,2.7205714614819207
"COc1cc([C@H]2NC(=O)c3[nH]nc(-c4ccco4)c32)ccc1O
",2.2167,0.690201876198,3.1711414452917928
"CC(=O)c1ccc(NC(=O)CSc2nncs2)cc1
",2.4715,0.67653357199,2.0535925332681093
"COc1ccc(NC(=O)Nc2ccc3[nH]c(=O)oc3c2)cc1OC
",2.7823,0.6782614967939999,2.071477826614453
"CC[NH2+]C[C@@H](C)C(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-2.4268,0.607280586062,4.685598073814116
"Cc1cc(F)ccc1S(=O)(=O)Nc1cc(C(N)=O)cc(F)c1C
",2.4813400000000003,0.895124272182,2.1803135434656387
"Cc1nc2sccn2c1CN(C)CC[NH+]1CCN(c2ccccc2)CC1
",1.54112,0.7201541760089999,3.5741422425000984
"CCCC[C@@H](NC(N)=O)C(=O)N1CCc2c(F)ccc(F)c2C1
",2.0766,0.873237828313,2.88445603070638
"Cc1n[nH]c(NC(=O)Cc2cccc(F)c2F)c1N
",1.7597200000000002,0.796942471904,2.645361961275995
"O=C([O-])c1cc(Br)n(Cc2ccn(C3CCCC3)n2)c1
",1.974,0.861585132881,3.2659514229218027
"COC(=O)[C@@H]1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(OC)cc1
",1.0818,0.665759071174,3.040734158825374
"COC[C@@H]1CCCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1
",2.2709,0.799765216977,2.9729955762120484
"Cc1ccc(C)c([C@H](C)C[NH3+])c1
",1.64884,0.693866384604,3.312768670788735
"CN1C(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2C1=O
",2.1109,0.7592668280629999,2.0441723967501986
"CO[C@@H]1[C@H](C)[C@@H](NS(=O)(=O)c2ccccc2S(C)(=O)=O)C1(C)C
",1.4279,0.865565302955,3.7046528378894736
"O=C(/C=C/C1CC1)N1CCCC[C@H]1c1cc2ccccc2[nH]1
",4.1877,0.813393627848,2.9821247454138082
"CCCc1nnsc1C(=O)N1CCC[C@H](c2nc(CCOC)no2)C1
",2.0823,0.744336361595,3.1901850763267703
"CC1(C)NC(=O)N(C[C@@H]2CSc3ccccc32)C1=O
",2.2063,0.8449157860140001,3.1926321305541805
"Cc1cc(F)ccc1CCNC(=O)NCCCn1nc2n(c1=O)CCCC2
",1.76062,0.7292322304359999,2.4775371506492103
"O=C([O-])C[C@@H]1CN(C(=O)CCn2cncn2)CCO1
",-1.9644,0.651634814976,3.411680219572081
"Cn1ccc(NC2CCC([NH3+])CC2)n1
",0.3851,0.7324386778309999,3.3685825087690606
"COc1ccc(Br)c(C(=O)O[C@@H](C)c2nc(C)no2)c1
",3.06712,0.786524182531,2.750577187989119
"CNC(=O)CSC(=S)N1C(=O)CCC1=O
",-0.1005,0.5609501068280001,2.894755811111608
"CC(=O)NCC(=O)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
",0.7357,0.816866520518,2.6279901996624218
"O[C@]12CCCC[C@H]1[C@@H](Cc1cccnc1Cl)[NH2+]CC2
",1.5345,0.815664007462,4.578304875573026
"C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C(c1ccccc1)c1ccccc1
",4.5866,0.425520012617,2.508397319518771
"CCc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1
",4.5344,0.671047995391,2.6935972232098138
"Cc1cccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)c1C
",3.78444,0.7003328279709999,2.795978062805773
"CCn1nccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O
",1.0389,0.8347639293960001,2.3126063322965753
"O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2
",2.1911,0.468299451472,3.6985318740402366
"Cc1cc(C)c(C#N)c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)n1
",4.846419999999998,0.704762119113,2.7536552120733777
"C[NH+](Cc1cccc2c1OCO2)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",0.7858,0.903189794808,4.41400270001803
"COc1c([C@@H]2CCCN2[C@H](C(N)=O)c2ccccc2)c(C)nn1C
",2.10062,0.915747698197,3.3509458156914107
"COc1ccc([N+](=O)[O-])cc1N[C@@H]1CCCCC1(C)C
",3.9841,0.6445800494789999,2.800425859317789
"Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
",4.21504,0.282994367554,2.287902408325621
"COc1ccccc1[C@H](NC(=O)NC1[C@H](C)CCC[C@H]1C)c1nccn1C
",3.642,0.822069840282,3.4437768405188445
"CS[C@@H]1CCC[C@H]([NH2+]Cc2ccc(Cl)nc2)C1
",2.4726,0.852269499329,4.501088790102319
"COc1cc(CC[NH2+][C@H](c2ccccc2)C2CC2)ccc1O
",2.658,0.822215826455,3.343881373161061
"COc1ccccc1[C@@H]1CCCN1C(=O)c1cc(CCc2ccccc2)no1
",4.4457,0.61041095899,2.641126187814667
"C[C@@H]1CN/C(=N\c2cc(Cl)ccc2F)S1
",3.1915,0.808532428748,3.7640801457672315
"CCOc1cccc(/C=N/c2cc(C)ccc2OC)c1O
",3.85852,0.8216131451980001,2.236813894226172
"CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1
",5.12242,0.545625776486,3.3901069534385044
"CNC(=O)COc1ccc(NC(=O)c2cc3cccc(Cl)c3o2)cc1
",3.4633,0.715747457217,2.048731626209145
"CC(C)Oc1ccc([C@@]2(C)C[NH+]=C(N)N2)cc1
",-0.3125,0.695729625535,3.859109750959587
"O=C(Nc1ccccc1-c1ccncc1)c1cnc([C@@H]2CCCO2)s1
",4.3089,0.7291839386329999,2.8510428725845682
"O=C1/C(=C/c2ccc(Br)o2)SC(=S)N1c1cccc(Cl)c1
",5.1013,0.497829461588,2.3742756934439018
"COc1ccc(OC[C@@H](C)NC(=O)Cn2c(C)cc(C)nc2=O)cc1
",1.45244,0.829525962234,2.5738084876980083
"COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1cccc(C)c1
",3.4070400000000003,0.643909113568,2.554706563121753
"COC(=O)C1(NC(=O)c2cnc(-c3ccccc3)s2)CCSCC1
",2.9787,0.838709667637,2.6269050447926934
"O=C([O-])[C@H]1CCCN(C(=O)c2cccnc2Cl)C1
",0.3371,0.740818596688,2.9660852661420427
"CN(C)C(=O)c1cc2ncc(C(=O)N3CCCC3)cc2n1C
",1.5111,0.8525815307160001,2.3446239877037804
"CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1C
",4.05442,0.7340105347079999,2.233797485491065
"CC[C@@H](C)[NH+](Cc1ccccc1)Cn1ncn(C)c1=S
",1.7921900000000002,0.827593074211,4.3278045656626185
"O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc2ccc3cccnc3c2[nH]1
",2.3802,0.41036123841,3.3224831826578014
"O=C(OC[C@@H]1CC=CCC1)[C@H]1CCCN1C(=O)OCC(F)(F)F
",3.0492,0.578544759791,3.401930500662597
"CN(C)C(=O)c1cccc(NC(=O)c2ccc3c(c2O)OC(C)(C)C3)c1
",3.0598,0.877497630326,2.352382902248058
"COc1ccc(N2CCC(NC(=O)/C=C/c3ccco3)CC2)cc1
",3.0866,0.847513973961,2.1310574193746348
"COc1ccc(Cn2c(N[C@H]3CCCC[C@@H]3[NH3+])nc3ccccc32)cc1
",3.0582,0.73369054272,3.2824204575370395
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C1
",2.5982,0.821957021102,2.7570221216620467
"c1ccc([C@@H](C[C@@H]2CCOC2)[NH2+]Cc2nncn2C2CC2)cc1
",1.8443,0.854111357519,4.084593863219158
"Cc1ccc2nnc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)c2c1
",2.4235,0.8035020653020001,3.3378495819866436
"CCCO[C@@H]1CCC[NH+](CC2(CS)CCCCC2)C1
",2.3406,0.716035832613,4.740674177332163
"CN(CCCc1cc(-c2ccccc2)[nH]n1)C(=O)[C@H]1CCC[NH+](C)C1
",1.3924,0.843103359545,4.112638358096174
"C[C@@H](NC(=O)NCc1ccc(-n2cncn2)cc1)c1cccc(C#N)c1
",2.69938,0.738998660219,2.651922098844558
"O=C(Cc1cccc(F)c1F)N1C[C@@H]2C[NH2+]C[C@@H]2C1
",0.1589,0.8349627088070001,4.085809142367127
"COc1ccc(CNC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)cc1
",2.6437,0.914598920475,2.4646455739060333
"CCOC[C@H]1CCN(C(=O)[C@@H](C)CC)C1
",1.9175,0.702142334101,2.9720357191474647
"Cc1ccc2c(c1)[C@@H]([NH2+]C[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)CC2
",0.76402,0.752763624285,5.024329830167716
"O=C(Nc1cccc([C@H]2C=c3ccccc3=[NH+]2)c1)C1CCN(C(=O)C2=CCCC2)CC1
",1.2096,0.799704687299,3.681506351867488
"c1ccc(COc2cccc(CN3CCO[C@H](c4nccs4)C3)c2)nc1
",3.6906,0.646631744909,2.8447627378978133
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccnn1C
",1.5082,0.884859587456,2.4729036033898493
"c1cnc2[nH]cc(C3CC[NH+](Cc4ccc(N5CCOCC5)cc4)CC3)c2c1
",2.362,0.73438722838,3.3494080941132127
"CCn1cc(CN2CCO[C@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)cn1
",3.4105,0.620209708181,3.0246721159219288
"CC[C@H](c1ccccc1)S(=O)(=O)[C@H](C)c1c(F)cccc1F
",4.5919,0.770201691984,3.2018974021832127
"COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C
",0.93642,0.627861125997,3.490586927568578
"COc1cccc([C@@H]2C[C@H]2C(=O)Nc2cnn(CC(C)C)c2)c1
",3.2899,0.874835427429,2.9489661256625967
"O=C1COc2ccc(C(=O)COC(=O)c3csc(-c4ccsc4)n3)cc2N1
",3.2422,0.5135717464549999,2.561433062429737
"CC[C@@H]1C(C#N)=C(S[C@H](C(N)=O)c2ccccc2)N=C2CC(C)(C)CC(=O)[C@@H]21
",4.16748,0.7776315077979999,3.984080020167714
"NNc1cccc(CSc2ccc3c(c2)CCC3)n1
",3.1482,0.502396965887,2.3563206468212208
"CC1(C)CN(C(=O)C(=O)Nc2cnc(-c3ccccc3)s2)CCO1
",2.386,0.84896137375,2.6969289578361733
"Cc1ccccc1N(CC(=O)N/N=C/c1ccccc1O)S(C)(=O)=O
",1.61692,0.608360034053,2.253667958584669
"CC(=O)N(C)C1CC[NH+](Cc2ccc(-n3cnc4ccccc43)cc2)CC1
",2.0511,0.7744916154260001,3.352868565388317
"CCC(=O)c1cccc(NC(=O)N2CC[C@@H](C)[C@H](O)C2)c1
",2.5139,0.839218044843,2.868490821927299
"Fc1ccc(-n2cc(CN3CCN(Cc4ccc(Cl)nc4)CC3)cn2)cc1
",3.3776,0.618698279905,2.204451959890603
"[NH3+]CCOCC(=O)Nc1cc(C(=O)[O-])ccc1Cl
",-1.0995,0.674888020112,3.157224531172448
"COc1ccc(C(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1
",0.8099,0.6681527029559999,1.9916387202328905
"O=C(NCc1cccnc1N1CCC[C@H](O)C1)c1ccc(Cl)c(F)c1
",2.7652,0.8713472923960001,2.6210210459909082
"C[NH2+]CCSC[C@@H](O)CO
",-1.734,0.436065990308,4.831187822210257
"CC[NH2+][C@H](c1cc2c(cc1Br)OCCO2)[C@@]1(C)CCCO1
",2.4138,0.900357779769,4.359001511582471
"CO[C@H](C)[C@H]([NH3+])[C@@H]1CCO[C@]2(CCSC2)C1
",0.9341,0.8176947641169999,5.574523859963716
"COCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@@H]1c1cccc(OC)c1
",2.9825,0.680623693961,2.88969715404356
"Cc1cc(C)c(C#N)c(N2CC[C@@H](Cc3cccc(C(N)=O)c3)C2)n1
",2.73802,0.926911485,2.830097384019078
"CCN(C[C@@H]1CCCO1)c1cc(C)ccc1N
",2.58252,0.811765040468,2.7209783066060687
"CCCCCCn1ccc([C@H](O)C(C)C)c1
",3.7578,0.679064964495,3.0140983994145443
"CC1(C)C(NC(=O)c2ccc(Br)c(F)c2)C1(C)C
",3.7526,0.8590150270870001,2.4047809778313787
"O=S(=O)(CC1CCOCC1)N[C@H](C1CCCC1)C(F)(F)F
",2.4535,0.842446844607,3.3221602192029875
"CCOc1ccc(C(=O)O[C@H]2CCSC2)cc1OC
",2.7562,0.772764198089,2.6298366298284908
"C[C@]1(C(=O)NCC2(O)CCCC2)CCCO1
",0.9768,0.766075546707,3.3134484693446136
"CC(C)Cc1noc(CSc2cc(Cl)ccc2N)n1
",3.796,0.651244077256,2.4724077243663167
"C[C@@]1(Cc2ccc(I)cc2)CCCCC[NH2+]1
",2.7298,0.799336930698,3.931275292087089
"CN(CCc1cccs1)C(=O)CC[C@@H]([NH3+])c1ccccc1
",2.5124,0.838083735105,3.165472845197682
"CC[C@@H](C#N)OC(=O)c1csc(-c2ccc(C)cc2)n1
",3.5775,0.78608757405,2.8164768333437635
"O=C(CCC(=O)N/N=C/c1ccccc1Cl)N/N=C\c1ccccc1Cl
",3.374,0.549697701954,2.2138290736632453
"O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1
",2.2921,0.592781781122,2.8557114688336918
"C[C@@H]1CN(C(=O)CSc2ccccc2)c2cc(F)ccc2C(=O)N1
",3.0829,0.860152582176,2.8589623454976127
"C#CCN1CCN(C(=O)NCc2ccc(COC)cc2)CC1
",1.2934,0.8432724318479999,2.1396376429010413
"O=C(Cc1cccc(CNC(=O)c2cc3cc(=O)[nH]cc3[nH]2)c1)NCc1ccccc1
",2.6451,0.37212270114,2.3813175497562438
"COCC[C@H](C)C(=O)N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1
",3.2779,0.8082529764849999,3.148834960874587
"CN(CCC#N)c1ccc(/C=C2\NC(=S)NC2=O)cc1
",1.38168,0.653236015763,2.703851234951877
"Cc1cccc(OCC(=O)N2CCn3nc(C(=O)N4CCN(C)CC4)cc3C2)c1
",1.00032,0.780762527094,2.44296482884282
"Cc1ccc(Oc2ccc(NC(=O)NNc3ccccc3)cc2)nn1
",3.72592,0.600852859213,2.11662215293112
"COc1cccc(Cl)c1C[NH+]1CCC(C(=O)N2CCC[C@H](C)C2)CC1
",2.402,0.888834873782,3.747181392686468
"CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cccc(Br)c1
",3.5605,0.395641005509,3.239757037010664
"N#Cc1ccc(COC(=O)[C@H]2Cc3ccccc3S2)cc1
",3.31848,0.800557199523,2.6927020507462327
"COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)c1
",1.2517,0.657820244876,3.6513203298983834
"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2n[nH]c3nccnc23)CC1
",2.6655,0.761397120352,3.061602997254422
"COCCn1ccc([C@H]([NH3+])C(C)C)c1
",1.0735,0.763674665812,3.935278798311901
"COc1ccc(C)cc1C[S@](=O)Cc1cn2cccc(C)c2n1
",3.40864,0.7062521575249999,3.0541365717038436
"CC[C@@H]1[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1
",4.4892,0.661523568093,4.049581396820227
"C[NH+]1CCC[C@@H]1CNC(=O)c1scnc1C1CC1
",0.4274,0.8475689797370001,4.8051172537938
"CCC[NH2+][C@@H](Cc1cnn(C)c1)C[NH+](C)C
",-1.5509,0.6150609453679999,5.2295553924215366
"COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(I)c1OC(C)=O
",3.7087,0.280280790678,2.5128268849149453
"CC(=O)Nc1ccc(C)c(NC(=O)Cc2ccc[nH]2)c1
",2.46272,0.798300300683,2.1191232129738555
"Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1
",3.76194,0.663398632575,1.9211166207920272
"CC(C)C(=O)N[C@H]1CCCN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])C1
",1.7942,0.619159170796,2.8030523870352404
"CCN(C(=O)CSc1ccc(-c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1
",3.4813,0.694366266793,2.622296593647052
"COc1ccccc1CN(C)[C@@H](C)[C@H](C)C[NH3+]
",1.3935,0.820613792388,3.4567501920544017
"CC[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc(OC)cc1
",3.0967,0.8128915730320001,3.620696211116215
"O=C(CSCc1ccccc1)NCc1nc(-c2ccc(Cl)cc2)no1
",3.9396,0.655972112774,2.0105814785370217
"CCN(CC)S(=O)(=O)N1CCCN(c2ccccc2C#N)CC1
",1.65698,0.826770974391,2.2831123691276805
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
",1.10152,0.805936880456,2.9106447405622866
"COc1ccccc1C(=O)NCC(=O)N1CCC(CCc2ccc(C)cc2)CC1
",3.60482,0.7608299787720001,1.972223957665804
"O=C(C[C@@H]1COCCN1C(=O)c1ccc(F)cc1O)c1ccccc1
",2.6453,0.8638994578139999,2.6757679582335943
"C=C(C)C(=O)OC[C@H](O)CO
",-0.5411,0.445141424858,2.9042341764473587
"CCc1[nH+]ccn1[C@@H](C)[C@@H](C)C[NH3+]
",0.3036,0.714160798194,5.980566762038249
"CCOc1ccc(-c2nnc(S[C@H](C)C(=O)N3CCCC3)n2-c2ccccc2F)cc1
",4.5751,0.48148314888,2.635145581781911
"Cc1cc(C[S@@](=O)CC(=O)NCc2ccc3c(c2)OCO3)on1
",1.27682,0.8642203773360001,3.0440862005365474
"CNC(=O)COC(=O)Cc1csc(-c2cccc(Br)c2)n1
",2.4043,0.82252699683,2.1706644809276057
"N#Cc1cc2c(N)c(C(=O)Nc3cccnc3Cl)sc2nc1N
",2.63308,0.610248126392,2.575811407589219
"Fc1ccc(Cc2cccc([C@H]3CCCN(Cc4ccncc4)C3)n2)cc1
",4.5861,0.636313229219,2.677103648141994
"COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)NC1CC1
",1.3719,0.897001363857,1.929241642180452
"C[C@](O)(CSc1ccncc1)C(=O)[O-]
",-0.3254,0.716640945535,3.5167132112673665
"Cn1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CCC2
",1.9456,0.8914557083600001,2.28072844996262
"CC(C)COCCNC(=O)NNc1ccccc1Cl
",2.6387,0.531218385453,2.1657180291558666
"CN(Cc1ccccc1O)C(=O)NCC1(CN2CCOCC2)CCCCC1
",2.8163,0.7971746595199999,2.5512596896486737
"COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1
",5.037,0.5812494434000001,3.1599117072623475
"CSc1ccc(NC(=O)[C@@H](C)n2nc(-c3cc(C)oc3C)cc(N)c2=O)cc1
",3.62394,0.619980936039,3.002407318878725
"Cc1cc(/C=C2/Cc3c(Cl)cccc3C2=O)cc(C)c1O
",4.48484,0.753656515703,2.5211712066390675
"Cc1cc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2cc1C
",4.22532,0.6281248208829999,2.41647029686877
"O=C(CCC(F)(F)F)N1CCC[C@]2(CCC(=O)N(CC3CC3)C2)C1
",2.9701,0.7775650726189999,3.628116568206359
"CCC[NH+](Cc1nc(N)nc(N(C)C)n1)CC1CCCCC1
",0.895,0.794656760699,4.1125147655750975
"COc1cccc([C@@H]2Nc3ccc(C(=O)NC[C@H]4CCCO4)cc3[C@@H]3C=CC[C@H]32)c1
",4.4305,0.692949575501,3.5386599478328176
"O=C1NCCC[C@@H]1[NH2+][C@@H]1CCOC2(CCSCC2)C1
",0.2732,0.78397734352,5.37710314735242
"COc1ccc(/C=N/N(C)c2cnc3ccccc3n2)c(OC)c1OC
",3.1259,0.494826097566,2.5548542295884005
"O=C1c2ccccc2N[C@H](c2cccc(Cl)c2Cl)N1C[C@@H]1CCCO1
",4.7389,0.803166326386,3.1284710504038684
"C[C@@H]1C[C@H]1[C@H]([NH3+])[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.8563,0.8150169295280001,4.757145811044365
"CCCCCCSc1ncc(OC)c(=O)[nH]1
",2.4509,0.452933839406,2.40576078304064
"O=C([C@@H]1COc2ccc(F)cc2C1)N1CCC[C@@H]1C[NH+]1CCCCC1
",1.4366,0.906882610142,4.202479822795859
"O=C(NC1CCCC1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCC2
",2.404,0.788848356895,3.4227429358129644
"C=CCn1c(=O)n(CC)c(=O)c2[nH]c(C(F)(F)F)nc21
",1.111,0.871108657341,2.8765787852317874
"Cc1cnc(CN2CC3(CCC2=O)CC[NH+](CCc2nccn2C)CC3)cn1
",0.54872,0.834725032116,4.315430273701678
"COC(=O)[C@H](NC(=O)[C@H](C)[NH+](C)C)c1ccc(C)cc1
",-0.14168,0.760899921698,3.6768349202137287
"O=C(Nc1ccc2c(c1)COC2)[C@@H]1CCN(c2cc(F)cc(F)c2)C1=O
",2.9866,0.849847765934,2.9766926435431014
"CCN1C[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)CC1=O
",1.1333,0.908744866904,2.6212099767603245
"COc1cccc(C(=O)Nc2ccccc2Br)c1
",3.71,0.912217856344,1.4797846567611457
"Cc1noc(COCC(=O)NCc2cccc3ccccc23)n1
",2.36422,0.75655920551,2.1396013114353742
"CCOC(=O)[C@@]1(CC)O[C@@]1(C)c1ccc(C)s1
",3.01382,0.605631455263,3.805227784027649
"Cn1/c(=N/C(=O)CNC(=O)c2ccc3c(c2)OCO3)sc2ccccc21
",1.8258,0.768810727568,2.3848344125405827
"[NH3+]C1CCC([NH2+]CCC(=O)N2CCCC2)CC1
",-0.8846,0.69084984611,4.227278512766772
"CCc1c(C(=O)CNc2ccc(F)c(C#N)c2)[nH]c(C)c1C(C)=O
",3.3937,0.7806212140659999,2.6223232181912017
"CCC1CCC(N2CCO[C@](C)(c3cnn(C)c3)C2)CC1
",2.9363,0.8498203495190001,3.4018359221207586
"CC(=O)c1cccc(NC(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)c1
",3.3454,0.796530109512,2.5306488708140598
"Cc1ccc(NC(=O)CNC(=O)C(C)(C)C)c(C(=O)[O-])c1
",0.45932,0.859036694626,2.4576738302223795
"CSCc1ccnc(N2CCS[C@@H](C)[C@@H]2C)c1
",3.2748,0.8216592452570001,3.6695950499139354
"CC[C@@H](CBr)C[C@H]1CSc2ccccc21
",4.6871,0.6912490584409999,3.6273632639792623
"O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
",4.4177,0.483816108627,1.9663334894636613
"Cc1cccc2[nH]c([C@](C)(N)C(F)(F)F)nc12
",2.60752,0.8061225400450001,3.2214927296829914
"CCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1C
",2.40774,0.774959252371,2.4785149779654367
"OCC[NH+](Cc1noc2c1CCCC2)C1CC1
",0.093,0.7836553659350001,4.573397596245
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)Cn1nc([O-])c2ccccc2c1=O
",0.3998,0.889762004849,4.029556059334041
"COc1ccc(-c2nc(C(=O)Nc3cc(OC)ccc3F)c(C)o2)cc1
",4.05862,0.7189111995119999,1.9985215864078116
"O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccco1
",1.8165,0.657654811718,3.9029368532103215
"COc1ccc(C2=NN=C(C(=O)NCCc3c[nH]cn3)C2)c(OC)c1
",1.3346,0.801977618026,2.9173146977151045
"CC(C)CCOc1ccc([C@@H]2c3c(nc(N4[C@H](C)CCC[C@H]4C)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1
",4.18588,0.638527569495,4.150873325147384
"CN(C)C(=O)c1ccc(C[NH+]2CCC(CCC[NH+](C)C)CC2)[nH]1
",-0.5639,0.64422856842,4.753095301819989
"COc1cccc(C(=O)Nc2nc(C(C)=O)cs2)c1F
",2.7457,0.8757086644519999,2.134049501685144
"CC(C)/C(=C\C1CCCC1)CBr
",4.1539,0.4856349979899999,3.1590156872819626
"C[C@H](Sc1nnc(C(C)(C)C)o1)C(=O)N1CCc2ccccc21
",3.437,0.7896411015270001,2.900307266970115
"COc1ccccc1COc1cccc(NC(=O)N2C[C@@H]3CC[C@H]2C3)c1C
",4.59882,0.804184440151,3.6261936968013484
"CCN(Cc1ccccc1)C(=O)CNC(=O)NNc1ccc(F)cc1
",2.5005,0.6750684746719999,2.0522380184084934
"O=C(NCCc1ccco1)c1cc2ccccc2cc1O
",3.1109,0.762143922943,1.9636264703691173
"O=c1c(=O)n2c(nn1Cc1cccc(C(F)(F)F)c1)N(c1ccccc1)CC2
",2.6238,0.645541094273,2.397586317788271
"Cc1c2c(cc3c1O/C(=C\c1ccccn1)C3=O)CN(Cc1cccs1)CO2
",4.41982,0.593310558234,2.9636460062011234
"CC(C)CN1C(=O)C(=O)N(Cc2nc(-c3ccco3)no2)C1=O
",1.2764,0.6098099210019999,2.5614178979738345
"O=c1c([N+](=O)[O-])cn(Cc2ccccc2)c(=O)n1Cc1ccccc1
",2.0148,0.528871278857,2.027589914399828
"O=C(CC1(O)CCCC1)NCc1cn2cc(Br)ccc2n1
",2.4082,0.8883430590639999,2.710045158893708
"CC[NH2+][C@H](C)C(C)(C)CN1CCC[C@@H]1C[NH+](C)C
",-0.4067,0.660658723259,5.332341970988371
"CC1=C[C@H](C)C2(COC(CC(C)C)OC2)[C@H](C)C1
",4.0139999999999985,0.6665908597119999,4.627132541907728
"COC[C@H]1CCCN(C(=O)NCc2ccc([N+]3=CCCC3)cc2)C1
",2.7632,0.8391755036849999,3.3791774133709147
"COc1ccc(NC(=O)NCc2ccc(N3CCC(C)CC3)[nH+]c2)c(Cl)c1
",3.7207,0.795242020589,2.9986506371626973
"Cc1nc([C@@H]2CCCC[NH+]2C(C)C)nc2c1CCC(=O)N2Cc1ccccn1
",2.17772,0.885886916948,4.28785582042835
"COc1ccc2c(c1)C[C@@H](C(=O)NCc1cccc(N3CCCC3)c1)CO2
",3.1629,0.8707504427889999,2.55962280101444
"CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2F)cc1C
",3.76372,0.845217916389,2.138737203340602
"CCCCNC(=O)N1CCC(c2nc(CC(C)C)no2)CC1
",2.9572,0.812419651845,2.373490106566411
"C[NH+]1CCN(c2cc(CNC(=O)NCc3cccs3)cc[nH+]2)CC1
",-0.1037,0.7289329739110001,4.232009507286722
"CC(=O)N1CCc2ccc(NC(=O)c3sc(-n4cccc4)nc3C)cc21
",3.40352,0.7569901140340001,2.459416807550978
"Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1
",2.01044,0.940664873265,3.1298466329524435
"CNC(=O)c1cc(OC)ccc1NC(=O)C[C@@H](C)NC(=O)c1ccccc1
",2.2019,0.699046174445,2.356013648141994
"C=CCc1cc(C(=O)Nc2ccc(C(N)=O)cc2F)cc(OC)c1OC
",2.9226,0.738262451672,2.177541082096379
"O=C(CSc1ncnc2ccccc12)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
",5.2663,0.298886300762,1.992017549756245
"CCc1nnc(NC(=O)N[C@@H](C)c2ccc(N3CCCC3=O)cc2)s1
",3.11,0.847586347294,2.716411295178341
"Cc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCC(C(N)=O)CC3)o2)cc1
",2.95572,0.581709213277,2.59576364595196
"NC(=O)NC(=O)[C@@H](NCC(=O)N1CCCC1)c1ccccc1
",0.1346,0.737914190733,2.5392075695453222
"Cc1csc([C@H](C)NC(=O)C(=O)Nc2ccccc2Cl)n1
",2.92082,0.84569443023,2.5891400600517933
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)[C@@H]2CCC[NH+](C)C2)c1
",-0.3034,0.712465308728,4.103440420307057
"Fc1ccc(-c2nc3ncccn3c2NCc2ccccc2)cc1
",4.1475,0.590871730394,2.1145192611947845
"COC(=O)c1ccc(CN(C)C(=O)NCC[NH+]2CCC(C)CC2)cc1
",0.9294,0.7631902164990001,3.286427060352467
"CN(C(=O)COC(=O)c1ccc(Cl)cc1)c1ccccc1
",3.1598,0.8037568438680001,1.6985481836655474
"O=C(NNS(=O)(=O)/C=C/c1ccccc1)c1c[nH]c2ccccc12
",2.403,0.622601618783,2.2960120682040657
"O=C(CCc1cccc(Br)c1)Nn1cnc2ccccc21
",3.5017,0.769713382011,2.146057491806696
"C[C@H]1CN(S(=O)(=O)CC2CCC2)c2ccc(F)cc2O1
",2.5429,0.8598766095999999,3.0699475376394685
"COc1cc(C[NH+]2CCC(c3ccnn3C)CC2)c(SC)cc1OC
",2.1217,0.802528288812,3.7498603369350385
"Cc1cccc(C2=CCN(C(=O)N[C@@H]3C[C@@H]3C)CC2)c1
",3.20212,0.865916548908,3.044327917310971
"Cc1c(Cl)cccc1-n1ccnc1SCCN1CCOC1=O
",3.37842,0.769507329164,2.5727541264175247
"CC(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1
",1.9307,0.918866126593,2.6030161190580485
"C[C@@H]1CCCC[NH+]1Cc1ccc(NC(=O)Cn2cncn2)cc1
",0.8741,0.874069111946,3.9944821761792433
"COc1ccc([C@H](O)[C@H](C)NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
",3.8844,0.783723425451,2.9775068084539105
"CCC[NH2+][C@H](c1ccco1)c1ccc(OCC)cc1Br
",3.5036,0.819582223498,3.71503587035938
"O=S(=O)([O-])c1ccc(/N=N\c2ccc(O)c3ncccc23)c2ccccc12
",4.4131,0.400691377501,2.8500814063934667
"Cc1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)n1C
",2.44922,0.802986522912,2.2186903901537907
"Cc1nn(-c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(=O)c2ccccc12
",0.66462,0.740969014788,2.969825462337523
"CC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1OCc1ccccc1
",3.13,0.7418292075499999,2.9878349499171435
"C=CCN(CCO)c1nc(-c2ccccn2)nc2c1CCC2
",2.012,0.830405748705,2.721321193725218
"CO[C@H](C(=O)N1CCC(n2cc(C(=O)NC3CCCC3)nn2)CC1)c1ccccc1
",2.5017,0.787979422595,2.899228032039513
"C[C@H](C(=O)N1CCCCC1)N1CC[NH+](Cc2cccc(-c3ccncc3)c2)CC1
",1.8501,0.848534423507,3.6038637390469184
"Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3ccco3)cc12
",4.63092,0.520329888282,2.262310720232892
"CC(C)(C)c1ccc(OCC(=O)Nc2ncccn2)cc1
",2.7916,0.932089387094,1.915862394878065
"C[C@@H](NC(=O)COCC[NH3+])c1ccccc1Cl
",0.7757,0.7520752197499999,3.0801457575062328
"CCn1c(CCNC(=O)N[C@@H](CO)c2ccco2)nc2ccccc21
",2.2245,0.615382663086,2.8229966147883085
"NC1=NC(=O)[C@@](Cc2ccc(Br)cc2)(c2cccc(Br)c2)N1
",3.0941,0.7880523132770001,3.2109983884038824
"CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(NC(=O)C(C)C)cc1
",4.3856199999999985,0.7420661093719999,2.33260179115225
"O=C(COc1cccc(Cl)c1)NC[C@@]1(N2CCOCC2)CCSC1
",2.0429,0.8339717074230001,3.007609940843444
"Cc1cc([C@@H](C)[C@@H](C)Br)ccc1F
",4.02102,0.665375969518,3.0428175959102592
"COC(=O)c1ccccc1Nc1ncnc(-n2ccnc2)c1[N+](=O)[O-]
",2.1007,0.426773092721,2.444154378105136
"COc1ccc([C@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1
",2.9175,0.704338253494,3.9133885098867647
"O=C(Nc1cccc2ccccc12)O[C@@H]1CCS(=O)(=O)C1
",2.5754,0.923109669742,2.601851306736144
"Cc1c(CCNC(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)cnn1C
",1.90492,0.8453520767049999,2.8649442149436144
"CCCn1cc(C(=O)Nc2ccc(Cl)cc2)c2nn(-c3ccccc3)c(=O)c-2c1
",4.4545,0.508844853644,2.2492521319012067
"CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cc2ccccc2o1
",4.3603,0.440314522844,2.3255475169010875
"Cc1cccc2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(=O)oc12
",3.55292,0.337119096438,2.401570134306761
"Cn1ncc2c(S[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)ncnc21
",5.1422,0.327608205349,2.8493843038400275
"O=C(NCc1nccs1)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",-0.7602,0.772990954578,3.7576732449312287
"Cn1cc(CCC(=O)NCc2ccc(-c3ccccc3C#N)cc2)cn1
",3.20778,0.735010230233,2.1086368740790444
"Cc1c(Cl)cccc1N[C@H](C)c1nc(C(C)C)no1
",4.32792,0.867297316665,2.7827333753906203
"CCCO[C@H]1CCC[NH+](CC2(CS)CCOCC2)C1
",1.1869,0.7259834640520001,4.873579631877616
"CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(O)cc2)C(=O)NN)cc1
",2.4505,0.293095957247,2.215358633559001
"COc1cccc([C@H](C)NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
",4.80302,0.669256995166,2.487076290625378
"CC(C)CSC[C@H](C)[NH2+][C@H]1COc2ccccc21
",2.4612,0.855209534942,4.205223136146741
"COCCS(=O)(=O)N1C[C@@H](C(=O)[O-])c2ccccc21
",-0.6837,0.745654483758,3.3435318961006804
"CCC(CC)=NNC(=O)c1ccc(NC(=O)C2CC2)cc1
",2.9409,0.6178494065969999,2.096927440060817
"COc1ccc(CCNC(=O)NCc2cnn3ccccc23)cc1
",2.3848,0.7317987236650001,2.1174743424515583
"CCCN(CC(=O)NC)C(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.2556,0.7822745754189999,4.358803608424733
"Cc1nc(NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)c2cc[nH]c2n1
",1.93302,0.540445603552,3.1380190468695077
"CC(C)CNC(=O)NC[C@@H](C)[NH+]1CCc2sccc2C1
",1.0328,0.7569518189669999,4.409210060168112
"CC(C)C[C@@]1([C@H]2CCC[C@H](S(C)(=O)=O)C2)CCC[NH2+]1
",1.7319,0.862910072758,4.937034079446074
"CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1
",0.46512,0.567001609275,2.4791940500882443
"C[C@@H](CC1CCCC1)C(=O)N1CCO[C@H]2CCCC[C@@H]21
",3.3728,0.777212289317,3.444359337760659
"CC(=O)c1ccc(N2CCN(C(C)=O)CC2)cc1
",1.5577,0.750306292261,1.6756791182996071
"C[C@H]([NH2+]Cc1ccccc1)c1ccc(S(=O)(=O)N(C)C)cc1
",1.7615,0.888486383539,3.1742725819522684
"O=C(N[C@H](c1ccccc1)c1ccncc1)[C@H]1COc2ccccc2C1
",3.5385,0.7690235514020001,2.8278359420525234
"CC(C)(C)c1ccc(O)c(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c1
",2.6391,0.8394661280429999,2.680797434463914
"C#Cc1cc(F)c(NC(=O)NC[C@@H]2CCCO[C@H]2C(C)C)c(F)c1
",3.5188,0.807758595244,3.5946601356997614
"CCC(C)(C)[C@@H]1CC[C@H]2N=N[C@@H](C(=O)N/N=C/C3=c4ccccc4=[NH+]C3)[C@@H]2C1
",0.7086,0.582502778983,5.227596012204843
"Nc1cc(-c2cccs2)nn(CC(=O)Nc2cccc(OC(F)(F)F)c2)c1=O
",3.0913,0.6651806045449999,2.4226359470295264
"O=C(c1cc2cccc(Br)c2o1)N1CC[C@H](O)C1
",2.4021,0.880066734585,2.7257058272280155
"Cc1[nH+]c[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C(=O)N1CCOCC1)C2
",0.48562,0.8731948168960001,4.965479355521389
"Cc1cccc(C(=O)[O-])c1NC(=O)N[C@H]1CCCC1(C)C
",2.05872,0.8973184518449999,3.2668422379102324
"[NH3+]CCc1cccc(OC(F)F)c1
",1.0724,0.763669077342,2.8117859038549806
"O=C(CN1C(=O)C=C(c2cccs2)Nc2ccccc21)Nc1ccc(Br)cc1F
",5.088,0.5342023991839999,2.5834949493247485
"Cc1cccc(-c2ncc(C(=O)N3CCC(c4nncn4C)CC3)c(=O)[nH]2)c1
",1.89362,0.7553432982699999,2.562874275431893
"Cc1sc(NC(=O)CCCCNC(N)=O)nc1-c1ccc(F)cc1
",3.03472,0.662139496166,2.11837930226786
"Cc1nn(C)c(C)c1NC(=O)C[NH+]1CC[C@H]2CC[C@@H](C1)N2C
",-0.27316,0.835863203836,5.258938752092548
"C[NH+](C)Cc1ccc(C(=O)N2CCC[C@@H]2c2ccsc2)cc1
",2.3699,0.921059034447,3.4380132412929294
"Cc1sc(NC(=O)C[NH+]2CCC(O)CC2)c(C#N)c1C
",0.21472,0.764329915007,3.903139851335494
"Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4cccc(Br)c4)cn(C)c3c2=O)cc1
",3.34072,0.489759377446,2.3870495369058418
"CCN(Cc1ccoc1)C(=O)NCCn1cccc1
",2.3128,0.8684589810979999,2.6122215309371057
"Cc1[nH]nc2c1[C@@H](c1cccc(F)c1F)C(C#N)=C(N)O2
",2.2145,0.84408766383,3.1753336940040477
"CN(C)C(=O)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21
",4.354,0.7921255113060001,3.3452807799655218
"COc1cccc(SCCCCCS)c1
",3.8874,0.426796987886,2.1466197019881736
"Cn1c(Cn2ccnc2)nnc1C1CC[NH+](Cc2cccc(O)c2)CC1
",0.728,0.721364209221,3.693900542095241
"CC(=O)c1cc2c(cc1OC(=O)CCCn1ccnn1)CCCC2
",2.7453,0.460763739024,2.574337820712428
"CCCOc1cccc([C@@H](O)[C@]2(C[NH3+])CC[C@H](CC)C2)c1
",2.9472,0.804035462746,3.937225772701135
"Cc1ccc(NC(=O)/C=C/c2ccc([C@H]3C[C@@H]3C)o2)cc1N1CCOC1=O
",4.31992,0.766894338021,3.294969966348648
"CN1CCO[C@H](CN2CCOC[C@@H]2C(=O)[O-])C1
",-2.2323,0.592640811756,3.881005626837011
"CC[C@@H](NC(=O)CCc1ccccc1C)c1nc(C)n[nH]1
",2.62164,0.854562076364,2.948273158105115
"Cc1cc2n([nH+]1)C[C@@H](CN[C@H](c1ccccc1)c1[nH+]ccn1C)CN2
",1.18412,0.742960862016,5.135501951352233
"CC1(C)C(CNS(=O)(=O)c2cnccc2Cl)C1(C)C
",2.6955,0.925981042952,2.7109958823000277
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)[O-])c2)c1
",2.1044,0.715177145915,2.5032545702729454
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)N[C@@H](c1ccccc1)[C@@H]1CCCO1
",3.0194,0.873081040361,3.995577967477072
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)c1ccc2c(c1)OCO2
",1.3681,0.485231194223,2.251923109047798
"Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c2ccccc21
",3.378,0.489671752139,3.071429946276994
"C[C@H](OC(=O)c1ccncc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
",3.9378,0.7974758930670001,2.4698212754217934
"CCCn1cc(C(=O)N(C)CC[C@@H](O)c2ccccc2)c(C)n1
",2.7972200000000003,0.849185242021,2.7598726515855003
"O=c1[nH]nc(CNc2ccc(Cl)cc2Cl)c2ccccc12
",3.842,0.746464366226,2.0995728512014
"C[C@H]1CN2CCCC[C@@H]2CN1C(=O)C(=O)NCC[NH3+]
",-1.5703,0.630031442308,3.870574744689333
"O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1
",3.0895,0.536194699223,2.275106288810937
"COc1ccccc1C[NH+]1CC(=O)N(c2ccc(C(C)(C)C)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
",1.59,0.786349476473,4.2141552837237635
"CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H]([N+]5(C)CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C
",6.2334,0.5012941423539999,4.583259615641717
"COC(=O)c1ccc(CN(C)Cn2nnn(-c3cccc(C)c3)c2=S)cc1
",2.98281,0.476810291887,2.3520265691254707
"Cc1cc(C)cc(C[C@H](C)NC(=O)N2CCC2)c1
",2.64974,0.870270834201,2.416118182939531
"CCn1nccc1C(=O)Nc1ccc(OC)c(OC)c1
",2.1725,0.910812975824,1.9236624986881417
"C[C@H]1CCC[C@H](CNC(=O)N2CC[C@H](C)[C@H](O)C2)C1
",2.225,0.808728831646,3.5041841890057395
"O=C(c1cn[nH]c1-c1cccc(Br)c1)N1CCN(c2ncccn2)CC1
",2.5916,0.7126215444439999,2.347741027925199
"CC[NH2+][C@@H](Cc1cccc(F)c1F)[C@@H]1CSCCO1
",1.5912,0.898149956321,4.411904014161999
"CCc1nc(C[S@](=O)[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cs1
",4.2789,0.782705464164,3.2696505752907443
"C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
",1.0542,0.7460462276279999,2.8171341086746335
"CCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1N(C)C
",2.3949,0.7904481231730001,2.0668292840467832
"C[C@@H](CCO)SCC(=O)c1cccc(F)c1
",2.5125,0.777724666432,2.6435784693446145
"Cc1c2n(c3ccccc13)CCN(CCC(=O)c1ccccc1)C2
",4.03832,0.653898456377,2.210829067726282
"C[C@H](NC(=O)[C@H](C)[NH+]1CCC(O)(C(F)(F)F)CC1)c1ccc(F)cc1
",1.3635,0.7156421286839999,4.25008502858986
"O=C(N/C=C\c1ccc(Br)cc1)OCc1ccccc1
",4.3462,0.866206249276,2.039204389555893
"CCC(CC)CN(CC)C(=O)c1cccc(OC)c1F
",3.7326,0.74000464119,2.2523850261606686
"CSc1ncccc1C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1
",2.4118,0.551760942466,3.7885960052909873
"O=C(N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(Cc1ccccc1)Cc1ccccc1
",4.8573,0.5770553260869999,2.5029421591371404
"C[C@@](C(=O)[O-])(N1C(=O)COCC1=O)C(F)(F)F
",-1.5573,0.589484101815,4.163245144709826
"O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(N2CCCC2=O)cc1
",4.1869,0.391362920324,2.2552946308845545
"CC[C@@](C)([NH3+])C(=O)N[C@@H]1C[C@@H]1C
",-0.0784,0.631527689673,4.467884626323478
"CC(=O)C(C)(C)CN(C)CC[NH+]1CCCC1
",0.2121,0.7190135985680001,4.463472983398421
"CCOc1c(Cl)cccc1NC(=O)NCc1nnc2ccccn12
",3.1031,0.734787728049,2.2784535397759718
"CCO[C@H]1C[C@@H]([O-])C12CCN(C(=O)c1ccc(CC)o1)CC2
",1.6021,0.854758187983,4.244866527693143
"O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",2.114,0.681520505874,2.2167708717281425
"CC(C)CCC[C@H](C)[NH2+]C1CCCC1
",2.7072,0.672542252356,4.0720250767298385
"CCc1ccccc1NC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O
",3.38732,0.5739237107140001,2.325571116683177
"O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)c1ccco1
",3.7586,0.585974592213,2.1658206748460813
"COC(=O)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C1CC1
",2.9431,0.8161142758740001,2.9239609194212512
"CN(CCc1ccccc1)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
",2.442,0.8264017323080001,1.8852991482645545
"CCc1nc([C@H](C)NC(=O)c2nc(C3CC3)n3ccccc23)cs1
",3.7216,0.74807028822,3.094122978981776
"Cc1ccccc1CCNC(=O)C1CCOCC1
",2.08032,0.888124224999,1.8514669052818569
"CC1CCN(C(=O)C2CC2)CC1
",1.6549,0.58612605929,1.7849863166525919
"O=S(=O)(/N=C(\[O-])CC1CCCC1)c1ccc2c(c1)CCC2
",2.2031,0.634108000135,2.8186174665860135
"CN(C(=O)COc1ccccc1[N+](=O)[O-])C1(C#N)CCCCC1
",2.65848,0.611817093005,2.4971847248969112
"COc1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)N2
",3.7703,0.8141284525300001,2.3823114465167823
"CS(=O)(=O)NC1CCN(C(=O)C=C2CCSCC2)CC1
",0.98,0.799183231582,3.023744366820009
"COC(=O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21
",4.2079,0.372679913095,3.425826691593437
"Cc1ccccc1[C@H]1C[C@H]1C(=O)NC[C@]1(O)CCCc2ccccc21
",3.43882,0.880320403383,3.3305323780153615
"COc1cc(NC(=O)c2nnn[n-]2)c(OC)cc1Cl
",0.7517,0.897709177225,3.2598228187059384
"Cc1ccc2c(C)c(C(=O)NCC3([NH+](C)C)CCCCC3)oc2c1C
",2.93526,0.888504131815,3.368831169287009
"CCc1nc(CCNS(=O)(=O)c2cc(C)cc(F)c2)cs1
",2.67402,0.883205762051,2.3820054241456976
"Cc1cc(N[C@@H](C(N)=O)c2ccccc2)ccc1C(=O)NC(C)C
",2.77172,0.758937077658,2.4260820287555305
"Nc1ccc(C(=O)OC[C@H]2CSc3ccccc32)cc1F
",3.4542,0.681907909018,2.891708999043836
"CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(-c3[nH+]ccn3C)c2)c1C
",2.8801400000000004,0.674210647453,3.1349844233764834
"C=CCC[C@@H](C)[NH+](C)Cc1nc(C(F)(F)F)cs1
",2.5313,0.7907668233600001,4.663993894065293
"Cc1ccc(NC(=O)N(C)Cc2ccncc2)cc1S(C)(=O)=O
",2.45742,0.931439416468,2.111456256490317
"CCCn1nnnc1COc1ccc(OCC)cc1
",2.0608,0.7673757774879999,1.9783874050629784
"CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)CC1
",0.8945,0.8189861705570001,3.4050423521029707
"Cc1csc(/C(C#N)=C/c2ccccc2OCC(=O)Nc2ccccc2)n1
",4.5332,0.6141016895979999,2.2392951926072517
"CCN1C=Cc2ccccc2/C1=C\C1=C/C(=C/c2sc3ccc(C)cc3[n+]2CC)CC(C)(C)C1
",7.9942199999999985,0.33750801958899995,3.5737317664912176
"C[C@H]1CCC[C@H](C)C1NC(=O)Cc1csc(NC(=O)c2ccco2)n1
",3.4718,0.8353247463160001,3.2134293115089587
"NC(=O)CN(C1CC[NH2+]CC1)[C@@H]1CCO[C@]2(CCSC2)C1
",-0.4458,0.765703325992,5.55338772247661
"Cc1cc(C)cc(OC(=O)CCc2nc(C)no2)c1
",2.53306,0.6229363840959999,2.2138948070949103
"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Nc2ncnn2C)CC1
",1.22014,0.852736232349,2.4049990387610976
"Cc1ccc(Cl)cc1N1CCN(CCNc2nc3ccccc3c3nc(-c4ccncc4)nn23)CC1
",4.5354199999999985,0.352093651364,2.5728370804357272
"Cc1cc(=O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccccc1C(F)(F)F
",3.2526200000000003,0.667565745752,2.483161875130186
"COCCN1C(=O)N[C@]2(CCOc3ccccc32)C1=O
",0.8626,0.8444816348090001,3.2090854999831917
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(CO)c1
",4.187119999999998,0.7025082586939999,2.16501321419862
"CN(CC[NH3+])Cc1ccc(Br)nc1
",0.5178,0.8013145215809999,3.22950513462421
"C[C@H](CCO)CNc1cc(Cl)c(Cl)cc1N
",3.006,0.7080441221770001,2.7787853566433607
"CCn1nc(C)c2[nH]c(=S)n(CCNC(C)=O)c21
",1.35981,0.8308313825429999,2.9666053788961535
"CNC(=O)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
",0.7206,0.6094116590349999,2.3874089577894377
"O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]2CCCC[C@@H]21
",2.6414,0.765777295515,2.982852358889886
"Cc1ccc2[nH]c(CSCC(=O)Nc3ccc(F)cc3)cc(=O)c2c1
",3.84752,0.7068741317370001,2.1830861224171643
"CC[C@H](C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F
",0.7778,0.722327254064,2.446409867762176
"CCn1nc(C)c2c(C(F)F)cc(C(F)F)nc21
",3.63482,0.7690914249699999,2.8138904259919144
"O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCC(Cc2ccccc2)CC1
",4.1919,0.613913317871,2.187528211947185
"C[C@H](O)CCC(=O)N[C@H]1CC[NH+](C)C1
",-1.4494,0.551596048381,4.902987942105755
"CCOc1cccnc1C(=O)OCc1cccc(-n2cccn2)c1
",3.023,0.645311314778,2.2106728039900183
"COC[C@H]1CCC[C@H]1Nc1nc2c(s1)c(C)nn2C
",2.56522,0.932884217143,3.5927219628799474
"COc1cccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
",2.93,0.635731592453,1.826860751994813
"COc1ccc(F)c(NC(=O)C[NH2+]C(C)C)c1
",0.7446,0.8122761552519999,2.899702033345573
"Cc1cccc([C@@H](C)[NH2+]Cc2ccon2)c1
",1.80762,0.854235545933,3.868470944261002
"COc1sc(CN(C)[C@H](CCO)c2ccccc2)cc1Br
",4.0747,0.7680072406720001,3.1942864566709543
"CC[C@H](NC(=O)c1sc(C(C)C)nc1C)c1ccnn1C
",3.18952,0.909045529869,3.1241928451976824
"O=[N+]([O-])c1ccc(N2CCOCC2)cc1N1CC[NH+](CCO)CC1
",-0.8714,0.562429310057,3.5271699277358373
"O=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H]1CC[NH+](CC2CCCC2)C1
",1.8131,0.766566040656,4.065949158939167
"CC(C)CN1C(=O)/C(=C\Nc2ccc(F)cc2F)C(=O)NC1=S
",2.1599,0.503028612529,2.5442551575892183
"CCc1ccc(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)cc1
",4.0014,0.5626355406419999,2.333260890938897
"CC[NH2+]CCN(C)c1ccc2nnnn2n1
",-1.4612,0.662292911262,3.9757491442446535
"COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2C(=O)N2CCCCC2)c1
",4.2255,0.6483080775360001,2.944966488998478
"CCNC(=O)CCOc1ccc(C[C@@H](C)[NH3+])nc1
",0.1595,0.743912949802,3.2316655738343503
"Cc1cccc(C)c1C(=O)NC[C@H]1CC[NH+](CC(F)(F)F)C1
",1.50034,0.8757377131020001,4.20918894064475
"CN(C)S(=O)(=O)c1ccccc1CNC(=O)N1CCC(CC[NH+](C)C)CC1
",0.3931,0.7144290439380001,3.0361394753515345
"CC[NH2+][C@@H]1[C@H](Sc2cccc(F)c2)CCCC1(C)C
",3.4484,0.875695439534,4.177227865153773
"CCn1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C(=O)NC2CCCCC2)n1
",4.1848,0.5643488964500001,2.8206951909698366
"COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)Nc2ccc(Cl)cc2)cc1
",4.3512,0.5813074974100001,2.051447544662663
"CN(Cc1ccc(Cl)cc1)Cc1cnc(NN)s1
",2.7141,0.650886073619,2.3226651997475702
"Cc1cc(NC(=O)NCCNc2ccc3ccccc3n2)n(C)n1
",2.51032,0.628897361867,2.247568589943196
"COc1ccc(OC)c(C[NH2+][C@H]2CC[C@H]([NH+](C)C)C2)c1
",-0.1672,0.7840148685770001,4.818512257970312
"CC(C)[NH+](CCCO)[C@H]1CCOC2(CCCCC2)C1
",1.544,0.80191664699,5.029696828671101
"N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1
",1.80158,0.512338603008,2.1853228017456328
"Cc1occc1C(=O)NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1
",3.05082,0.433486953578,2.495301290347824
"COc1ccc(/C(C)=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1OC
",3.3477,0.636919768019,2.76448044910376
"NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
",0.8508,0.912821081164,2.4527368150287447
"Cc1nnc2n1CCC[C@H]2NC(=O)C(=O)Nc1cccc2ccccc12
",2.32952,0.695977122129,2.825682098844558
"COC(=O)c1cc(S(=O)(=O)N(C)C[C@@H]2CCC[NH+](C)C2)ccc1C
",0.32682,0.790705643877,3.9489526478030417
"O=C(CSc1nnc2n1CCN2c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
",4.0592,0.567529074496,2.33257403273819
"Cc1[nH]c2ccccc2c1[C@H]([NH3+])CC(=O)[O-]
",-0.10068,0.7767965919419999,3.811448049764194
"C[C@@H]([NH2+][C@H]1CCOC2(CCOCC2)C1)C(=O)[O-]
",-1.5836,0.687669654288,5.400717351602523
"C[C@H]1CC(C(=O)N2CCN(c3[nH]c4ccccc4[nH+]3)CC2)C[C@H](C)O1
",1.8342,0.910973737459,4.09940374271156
"CC(C)[C@H](NC(=O)c1nc(-c2cccs2)nc2c1OCO2)C(=O)N1CCCCC1
",2.7007,0.801926491899,3.1792547394285355
"C[C@@H]1CN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)CC[NH2+]1
",0.9637,0.6588916596500001,3.762646956603517
"O=C(NC[C@H]1COc2ccccc2O1)c1c[nH]c2ccccc2c1=O
",2.0979,0.770599735544,2.5982917148936835
"CCN(Cc1cccs1)C(=O)N[C@@H]1C[C@H]1C
",2.688,0.8554471725239999,3.0392548280370946
"CNC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",0.4714,0.8809313282950001,1.9870285226641649
"CC(C)C(=O)N(C)CCOc1ccccc1F
",2.3189,0.7899418143610001,1.942971933011126
"C[C@@H](C#N)CNC(=O)C1C(C)(C)C1(C)C
",1.94448,0.774664241577,3.186377977665064
"COc1ccc(N2CCN(C(=O)[C@@H](C)NC(=O)c3ccccc3)CC2)cc1
",2.1623,0.882736642552,2.225298163626512
"C[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1Cl
",2.929,0.854051999388,2.617097319013661
"O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)s1
",4.0793,0.642818092099,3.1327327746381814
"Cc1ccc(C#N)c(Sc2ccc(Cl)cc2)c1
",4.6713,0.747770912673,2.0361290818405564
"CC1=NC(SCC(=O)N2CCC[C@H](C)C2)=NC(=O)C1
",1.7253,0.780021177676,3.4262219709025112
"CCCC(O)(CCC)C(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21
",2.5528,0.6594846277440001,3.0349771356111965
"CC1(C)CC[NH2+]c2ccc(F)cc2N1
",1.6148,0.610212016862,4.000249816461368
"CCNC(=O)Nc1cccc(NC(=O)C/C=C/c2ccc(C)cc2)c1
",4.17842,0.71097376611,2.0557600119079553
"CC1CCC([NH2+][C@H](CO)c2ccccc2F)CC1
",2.0012,0.8490014566490001,3.8217022073185127
"COC(=O)[C@@H](Br)Cc1ccccc1F
",2.3047,0.6170807162349999,2.5223480290811318
"COc1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2F)cc1
",4.2185,0.543888525163,1.9401493074634644
"CCC(CC)(C(=O)[O-])n1nnnc1C(C)C
",0.0617,0.7267099474779999,3.5221199039197604
"COc1ccc(F)c(NC(=O)CCc2c[nH]c3ccccc23)c1
",3.8869,0.726346101448,1.8494971156311752
"CC(C)(C)n1cc(NC(=O)NCCC(=O)NC2CCCC2)cn1
",2.2085,0.7788515328740001,2.385353234512296
"Cc1ccc(Cl)c(NC(=O)CSc2nnc3ccccn23)c1Cl
",4.07532,0.680277259398,2.277807228595135
"O=C(/C=C/c1ccc(F)cc1)Oc1ccccc1
",3.4445,0.458047917408,1.6562334733291948
"O=C([O-])[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",0.6804,0.849685056397,2.636531166594532
"Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1
",3.0109,0.929896889447,2.1380751360507784
"COc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(OC)c1OC(C)=O
",2.8818,0.231164659762,2.485276257019933
"CC(=O)Nc1ccc(S[C@H](C)C(=O)N2CC[C@H](C)C[C@H]2C)cc1
",3.7726,0.827476192629,3.1167393214059578
"N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
",3.09148,0.4570377334570001,2.3411181341909093
"C[NH+]1CCN(CCOc2ccc(N[C@H]3CCC[C@H](C4CC4)C3)cc2)CC1
",2.2764,0.785032007251,3.8614064899257032
"Cc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)oc2c1
",3.71622,0.62288326302,2.1587407547374298
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@@H](c1cccs1)N(C)C
",3.98742,0.626959066267,2.7179363202067726
"C[C@@H]1[NH2+]CCCN(Cc2ccc(O)cc2)C1=O
",0.0764,0.7830737407889999,3.6292225373752998
"CN(CC1CCC1)C(=O)N(CC(=O)[O-])C(C)(C)C
",0.6887,0.755183755342,3.1413873323464294
"CCn1c(S[C@H](C)C(=O)NCC2CCCCC2)nnc1-c1cccs1
",4.2036,0.704513260503,2.7568908455575407
"COCCN1CCCc2ccc(N)cc21
",1.6678,0.7707570454479999,2.1413935839201947
"Cc1cc(C#N)ccc1S(=O)(=O)N(C)Cc1ccc(Cl)s1
",3.4023,0.839416575291,2.3851820819706315
"CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccccc1
",3.97522,0.8393621067579999,2.63662549177595
"O=C(N[C@@H]1C=C[C@H](CO)C1)c1cc(F)c(Cl)cc1Cl
",2.7993,0.662033430052,3.3996632843789607
"CC[C@@H]1CN(Cc2cn(C)nc2-c2ccncc2)CCN1CC(F)F
",2.6434,0.8006914450300001,3.1591605909529887
"C[C@H]1C[C@@H]2CCCC[C@@H]2[NH+]1CC(=O)NC(C)(C)C
",1.137,0.769754434304,4.857965416297046
"CSc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
",4.69822,0.446267609785,2.3415805000439
"O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(C[NH+]2CCCC2)cc1
",2.1921,0.662230974226,3.154456137533208
"CCOc1ccc(NC(=O)c2cccc(-c3ccc(S(=O)(=O)N4CCOCC4)s3)c2)cc1
",4.087,0.539126108191,2.1853640835330594
"C[NH+]1CCC[C@H]1C(=O)N1CCN(Cc2ccc(O)cc2O)CC1
",-0.5809,0.725778770783,4.001848965899283
"CN(C)C(=O)C[C@H](NC(=O)Nc1cccc(C#N)c1)c1ccccc1
",2.89938,0.8729064721619999,2.514737384019078
"O=C(Nc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1)c1ccco1
",4.7523,0.532573770252,2.2455276926072507
"[O-]c1nc(N2CCOCC2)nc2nccc(-c3ccc(Cl)cc3)c12
",2.2554,0.71303185868,2.705196100693314
"Cc1nnsc1CN1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",1.6307200000000002,0.912154220042,5.440591127964397
"CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",3.1602,0.826440291927,2.3774527772178526
"CCc1c(C(=O)Nc2cnc3ccccc3c2)[nH]c(C)c1C(C)=O
",3.88862,0.692548728945,2.263916845321821
"COC(=O)[C@H](C(=O)Nc1cccc(Br)c1)C1CCCC1
",3.367,0.662534132905,2.58194523993717
"Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2
",3.45052,0.6818937678270001,4.105140533712404
"Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1
",4.8318400000000015,0.529167176232,2.300573576715463
"CC(C)(C)CCN1CC[NH2+]CC1=O
",-0.1718,0.6574250265789999,4.0519263434154205
"NC1=[NH+]C[C@H](c2cccc(Cl)c2)N1C1CCCCCC1
",1.8148,0.822394500837,3.519893932623794
"O=C(c1ccco1)N(C(=O)c1ccco1)c1ccc(Cl)cc1F
",4.1523,0.649221154144,2.4617842700152544
"OC1(CNc2nc3ccc(F)cn3n2)CCCCCC1
",2.3656,0.846768082786,2.7417391375665052
"C[C@H](C1CC1)[NH+](C)Cc1cn2ccccc2n1
",1.1475,0.8464223594660001,4.281952742221627
"CC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccccc3F)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
",2.1607,0.8663755009399999,3.824244682302552
"O=C(NCCOCc1ccccc1)c1cc(F)c(F)cc1Cl
",3.5648,0.635399846623,1.8534732331172776
"CCN(Cc1cccc(NC)[nH+]1)c1ccc(F)cc1
",2.708,0.8912456233030001,3.3277822768578496
"O=C(Nc1ccccc1Br)c1nnn(-c2ccccc2)c1-c1ccccn1
",4.3441,0.510844305445,2.1576887661223445
"Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ncc(Cc2ccc(F)cc2)s1
",4.98694,0.458159684177,2.2263482724519648
"C[C@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C1
",2.7084,0.830452531568,2.830576516583152
"C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1ccc(C)c(Cl)c1
",3.98322,0.455072538584,2.2083101372755447
"CCOc1cccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)c1
",3.73614,0.6540818358120001,2.9080814992619466
"CCC(C)(C)NC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",4.307,0.7478304102850001,2.8307065342069127
"CSc1ccc(Cl)c(C(=O)N[C@@H](C)CCCO)c1
",2.9527,0.7836673138920001,2.5481511499724974
"Cc1csc(=O)n1CC(=O)N(Cc1ccco1)Cc1cccs1
",3.1017200000000003,0.6790328085590001,2.501873339407401
"CCOc1ccc([C@H]2C[C@H](c3ccc(OC(F)F)cc3)n3ncnc3N2)cc1Cl
",5.0779,0.578050002249,3.5531688645714348
"CC(C)[C@@H]1CC[C@H](C)CCN1C(=O)NCCc1ccc(S(C)(=O)=O)cc1
",3.4888,0.831334736806,2.993908539877236
"CC(C)[NH2+][C@@H]1CCN(C)[C@@H](C)C1
",0.4409,0.652396434841,4.790526279481216
"CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1
",3.0,0.848161614245,2.0059548114745844
"Cc1nc(Br)ccc1NC(=O)N1C[C@H]2CCCC[C@H]2C1
",3.80642,0.76757678021,3.1830618241935618
"O=C(C[C@H](O)c1ccccc1)N[C@@H](CCO)C1CC1
",1.3873,0.7033427175589999,2.9864351220478227
"CCC[NH2+]C/C(=C\c1cc(Cl)cs1)CC
",3.1683,0.730256577041,4.317060591331389
"COc1ccc(OC)c(CN2CC[NH+](Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c1
",1.4944,0.6269734086850001,3.2655133887310352
"CC(C)N(C(=S)Oc1ccc(N(C)C(=O)c2ccccc2)cc1)C(C)C
",4.7457,0.680055479153,2.353467192605589
"CC(=O)Nc1ccc(NCC(=O)N[C@@H](C)c2ccccc2)cc1
",2.9343,0.761082172013,2.1201176367926
"Cc1ccc(O)c(C(=O)NCc2ccccc2F)c1
",2.76972,0.8849730915940001,1.6844231089817026
"C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2c(O)ccc3ccccc23)cc1
",5.0217,0.333549441669,3.0423629067475293
"Cc1ccnc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)c1
",1.0319200000000002,0.765288327395,2.1231712522637736
"COc1cc(S(=O)(=O)N2CCc3ccccc32)c(OC)c2c(C)cc(=O)[nH]c12
",2.60512,0.7252022492360001,2.6382276630058588
"CO[C@H]1CCCN(C(=O)Cc2cnn(-c3ccccc3)c2)C1
",2.0522,0.871867905658,2.609455514644578
"C[C@H](O)CC(C)(C)C[NH2+][C@@H](C)CC(F)(F)F
",1.6878,0.736262478036,4.7115379049601716
"COc1cccc(-n2nc(C(=O)N3CCN(C(C)=O)CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)c1
",0.8945,0.544202253578,2.3512953814706457
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)N[C@H]1CCCC[C@H]1C
",4.1893400000000005,0.853366214409,2.789342776588285
"COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3)cc2OC)cc1
",3.0011,0.688129334759,1.9907009868130456
"Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n[nH]1
",1.0259,0.430478605728,2.2292718393474806
"C[C@H](Sc1ccccn1)C(=O)N(C)CC1CC[NH+](C)CC1
",0.9453,0.835112459951,4.0331193119512685
"CCCn1ncnc1C[C@@H]([NH2+]CC)[C@@H]1C[NH+]2CCN1CC2
",-2.2348,0.634523113014,6.185922403993808
"COc1ccc([C@H]2C[C@@H](C)[NH+](Cc3ccccc3OCC(=O)N(C)C)C2)cc1
",2.1231,0.7995906959379999,3.9517564323631134
"COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C\C(C)=O)[C@@H]1c1ccc(F)cc1
",4.6505,0.69522463686,3.3481927678480186
"Cc1cc(N)ccc1-n1nc2ccccc2n1
",2.3111200000000003,0.646147930139,2.057795310254999
"CCC[C@@H](CC[C@@H]1CCO[C@]2(CCSC2)C1)[NH2+]CC
",2.8209,0.7733837068880001,5.443099135303571
"Cc1ccccc1CN1CCN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)CC1
",4.07422,0.35489272130500005,2.2622670127519857
"COc1cccc(Cn2c(=O)c(=O)n(CC(=O)[O-])c3ccccc32)c1
",-0.03,0.626546654728,2.4171477196931264
"CN(CC(C)(C)O)C(=O)c1cccc(OC(F)F)c1
",2.1309,0.8970716968269999,2.3244443281399025
"CNS(=O)(=O)Cc1cccc(C[NH2+]Cc2cc(C)cc(C)c2)c1
",1.61624,0.8156316979430001,3.103689532589218
"Cc1ccc(F)c(NC(=S)NNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c1
",2.8879200000000003,0.574398172688,3.9282688541956254
"O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cc([N+](=O)[O-])ccc1Cl
",3.6667,0.401390279739,2.4411163714284303
"CN(C(=O)c1ccc(F)cc1F)C1CCOCC1
",2.2158,0.812774597436,2.1472735798380693
"N#CCCN(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)cc1
",4.502680000000002,0.639129123598,1.9986624058289093
"CC(C)C[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1
",1.8356,0.8929378083380001,3.515033558909133
"C[NH2+][C@H](CCC[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1
",0.8001,0.765835356321,4.063101745917424
"CO[C@@H](CN1CC[NH2+]CC1)c1ccccc1
",0.2531,0.808663264267,3.8269598932398674
"N#C/C(=C\[C@@H]1C=CC=N1)C(=O)N[C@@H]1N[C@H](c2ccccc2)CS1
",1.92308,0.659021764111,4.534581276465823
"Cc1ccc(N2C(=O)C[C@H]([NH+](C)CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1
",1.70558,0.7647367671359999,3.738074292710476
"COCCCOc1ccc(C(N)=O)cc1
",1.2008,0.7247092903740001,1.5864012506720506
"Cc1nnc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)s1
",2.3860200000000003,0.910960726898,2.615536318216005
"COc1cc(N2C[C@@H](C)[C@](O)(C3CC3)C2)ncn1
",1.0824,0.879990400152,3.616609778680679
"O=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1
",1.9557,0.925202576332,3.2337945419521885
"CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccccc1
",5.1059800000000015,0.574742784099,2.808784795965241
"C[C@@H](c1ccncc1)[C@@H](Cl)c1ccc(Cl)cc1
",4.8186,0.693878799767,2.8470931268370134
"C[C@H](Nc1cccc(NC(=O)CO)c1)C(=O)NCc1ccc(F)cc1
",1.8733,0.620577131538,2.3910833180850126
"CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c([O-])n1)C(=O)Nc1c(F)c(F)cc(F)c1F
",3.6364,0.284750407715,3.5139243618535416
"Cc1cnc(CN2CCN(Cc3ncc(C)o3)[C@H](C(=O)N(C)C)C2)o1
",1.05404,0.810704225299,3.393811889513583
"COc1ccc2c(c1)CN(Cc1cnnn1C)[C@@H](c1ccccc1)C2
",3.1233,0.725521112859,3.0136080478757687
"Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c(C)c1
",3.83644,0.417522887625,2.7314754642028682
"O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1cccc2ccccc12
",3.3989,0.590828893773,1.987717343714671
"Cc1ccc(-n2nc(C)c(/C=N/NC(=O)[C@@H](O)c3ccccc3)c2C)cc1
",2.98126,0.535491604041,2.678431057048879
"Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O
",3.89822,0.775376446037,2.9140727961736155
"CC(C)C[NH+](C[C@H](Br)C(F)(F)F)C1CCCC1
",2.7957,0.739312794155,4.910816011452397
"Nc1cc(=O)[nH]c(S[C@@H]2CCO[C@]3(CCOC3)C2)n1
",0.7823,0.792480463841,4.647382562936834
"C[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1Br
",4.2479,0.463061086587,2.5037123150470397
"O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(NC(=O)c2cccs2)cc1
",1.6293,0.5718319855780001,2.16853595990362
"Cc1cccc(C(=O)NC(=S)NC2N=NN=N2)c1
",1.71592,0.801048077003,2.9911928015575264
"O=C(NCc1cn[nH]c1)c1cc2cccc(Br)c2o1
",2.8484,0.7737809578129999,2.452681111356684
"CS[C@@H](C)C(=O)Nc1cc(C)on1
",1.6730200000000002,0.812625437172,2.784969634114999
"Cc1nnc(-c2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)o1
",1.47972,0.7871708556139999,3.3250723900227968
"COc1ccc2c(c1)c(C(=O)N/N=C\c1ccc(O)c(O)c1)c(C)n2C
",2.67042,0.380138234554,2.379185258694429
"CC[NH+](CC)[C@H]1CCN(C(=O)C(=O)Nc2cccc(C)c2Cl)C1
",1.1125200000000002,0.81868520294,3.876770316420664
"C[NH+](CCC1CCCCC1)CCn1cc([N+](=O)[O-])ccc1=O
",1.2416,0.615698685489,3.8031068251284488
"O=S(=O)(c1ccc2ccccc2c1)N1CCCSC[C@@H]1CN1CCOCC1
",2.6682,0.778338879797,2.880071875990096
"COc1ccc(/C(C)=C/C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1
",3.2092,0.6074575859319999,3.1873911725994213
"Clc1cc(Cl)cc(C[NH2+]Cc2cccc(Cn3cncn3)c2)c1
",2.8968,0.7385658157580001,3.098244939449149
"CCCNc1ncnc2c1cnn2-c1ccc(C)cc1
",2.94582,0.782028469984,2.0840181826593422
"C[C@@H](Nc1cccc(Cn2cccn2)c1)c1c(F)cccc1F
",4.3827,0.725100128494,2.628009277459625
"O=C(c1csc2c1CCCC2)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1
",4.0537,0.7371455759119999,2.7782783681114243
"CCc1ccc(C2=NN(C(C)=O)[C@@H](c3ccsc3)C2)cc1
",4.0081,0.812550244375,2.7533166913515292
"CCc1ccc([C@H](C)[NH2+][C@@H]2CCN(c3ccccn3)C2)o1
",2.1403,0.919040982071,4.032368888631652
"O=[N+]([O-])c1cccc(C[NH2+][C@@H]2C[C@H]3CCCc4cccc2c43)c1
",3.2231,0.6853078392659999,3.9079003162481305
"CCOCCN(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccccc1
",2.1778,0.820173592573,2.520407814307396
"COc1cc(F)ccc1NC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1
",3.1315,0.899250850973,2.8874454575370385
"C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)Cc1ccc(F)cc1
",2.7009,0.799973917417,2.754917225638445
"CC(C)Cc1cc([N+](=O)[O-])n(C)n1
",1.5268,0.5319340787619999,2.9154442748957035
"COc1ccc(N2CCN(c3cnn(-c4nc5ccccc5n4C)c(=O)c3Cl)CC2)cc1
",3.1078,0.469563074336,2.4276416755063046
"N#Cc1ccc(N2CCC(Nc3nc4ccccc4cc3CO)CC2)cc1
",3.67968,0.724028147131,2.3207298566773584
"CC(=O)c1ccn(Cc2ccc([N+](=O)[O-])cc2Br)c1
",3.4097,0.481994564381,2.4422335589091344
"CCC[C@@H]1C[C@@H]1NC(=O)[C@@H](C)S(C)(=O)=O
",0.7243,0.773986613054,3.5753818641929302
"O=C1CN(C(=O)c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3Cl)cc2)CCN1
",2.3319,0.7931618383429999,2.957862655118237
"CCOC[C@@H]1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
",3.5551,0.814785536625,2.9704659885456763
"CC[NH2+][C@@H](c1cc(C)ccc1C)[C@@H](C)c1ccccn1
",3.1265400000000003,0.875905497497,3.7573380821461337
"COc1ccc(C(=O)NNC2=[NH+]C(C)(C)Cc3c2ccc2ccccc32)cc1OC
",1.9535,0.587005090281,2.9515337612449795
"COCCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)C1CCN(C(C)=O)CC1
",2.7923,0.7281467724930001,2.7615938517427145
"CCCC[C@H](CC)C[C@H]1CCCC[NH2+]1
",2.7088,0.672524813914,4.526465399919363
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C#N)cc1
",1.9051,0.776629467592,2.092556291127229
"Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)c(C)c1
",3.20704,0.5398577360360001,2.0862978794827107
"Cc1ccc2oc([C@@H](Br)[C@H](C)c3ccncc3)cc2c1
",5.37592,0.5833911175450001,3.242311216906112
"C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCCc1ccco1)[C@]1(C2)NC(=O)c2ccccc2N1
",3.3164,0.7309229220450001,5.250682263220979
"CC[C@@]1(c2ccc(NC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)cc2)CCC(=O)NC1=O
",4.2755,0.484826399419,3.1103077210346832
"CCNC(=O)c1ccc(N[C@@H]2CC[C@H](C)[C@@H]2C)[nH+]n1
",1.4919,0.87295008518,4.437492530936528
"C[C@@H]1CC[NH+](CCC(=O)Nc2ccccc2Br)C[C@@H]1O
",1.0633,0.7769850740440001,4.357691717449934
"Cc1cc(C(=O)NCC(=O)Nc2cn(C)c(=O)cc2C)c(C)o1
",1.27206,0.898157556357,2.397896844934131
"COc1ccc(CCNC/C(Cl)=C/Cl)cc1
",3.1463,0.7823583018279999,2.3401392445791007
"Cc1ccc(CNC(=O)C[NH+]2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
",0.31622,0.738385833751,3.911399604416368
"CN(Cc1ccc(O)cc1)C(=O)c1csc(-c2ccccn2)n1
",3.1829,0.788248624556,2.147355157589219
"O=C(/C=C/c1ccc(F)c(F)c1)c1ccc2c(c1)OCCCO2
",4.0222,0.610860166834,2.1768663464004074
"Cc1ccc2[nH+]c3c(n2c1)[C@H](c1ccc(O)cc1Cl)CC(=O)NC3
",2.57262,0.711750642086,4.087022526493088
"[NH3+][C@H]1CC[C@@H](N2CC(=O)Nc3ccccc32)C1
",0.6081,0.758845981318,3.7962517414366976
"Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2CCCc1ccccc1
",3.1333,0.414038057944,2.5968497710181278
"O=C(Cc1ccncc1)NNC(=O)c1occc1COc1ccccc1
",2.2573,0.666046963877,2.19067098743937
"CSC[C@@H](C)NC(=O)N[C@@H](c1ccc(F)cc1)C(F)(F)F
",3.4798,0.796446926337,3.2130203027912625
"C[C@@H](SCc1nc(N)nc(N(C)C)n1)C(=O)N(C)C
",0.2297,0.8478589400130001,3.1610150913669512
"Cc1cccc(C)c1N/C([S-])=C(/C(=O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1
",5.56574,0.242864308749,2.938529438153788
"CC[C@H](CC1CC1)[NH2+][C@@H]1CSCC(C)(C)C1
",2.6602,0.781026542692,5.039841541323808
"COC[C@@H](NC(=O)CSc1cc(Cl)ccc1Cl)C(N)=O
",1.702,0.7482033093070001,2.683685532977464
"CCSCCOC(=O)/C=C/c1cccc(C#N)c1
",2.86778,0.445240194481,2.3863928015575246
"CC[C@H]1CN(C(=O)C(=O)Nc2cccc(C)c2Cl)C[C@H](C)O1
",2.61282,0.848206603184,3.21839970987552
"Cn1cc(C2CC[NH+](Cc3ccccc3OCc3ccccn3)CC2)cn1
",2.3566,0.7318762179359999,3.3754482695303287
"CN(C)S(=O)(=O)N1CC[NH+](CC2CC2)CC1
",-1.5967,0.690664846893,4.160944181967294
"Cc1cc(C[NH+]2CCCC[C@H]2c2ncc[nH]2)c(C)n1C1CC1
",2.47304,0.8934337847310001,4.6770406988865085
"CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(=O)OC)c1
",0.6709,0.727919388462,2.7391478066723494
"CCc1ccccc1NC(=O)N1CCN(C(=O)c2ccc(OC)cc2)CC1
",3.2475,0.887821110758,1.8172877999998605
"C[C@@H]1CCN(c2cncc(Cl)n2)C[C@@H]1O
",1.3371,0.79546402579,3.3809482627014718
"CC[C@](C)(NC(=O)CCOC1CCOCC1)c1nccs1
",2.4702,0.8394245974879999,3.374228999043837
"COc1ccc(F)cc1NC(=O)C(=O)N[C@H]1CC(C)(C)Cc2oc(C)cc21
",3.50412,0.787795441153,3.021038180366528
"Cc1cc(SC(=O)c2ccncc2)nc(S)n1
",2.40122,0.390202746187,3.03937523568671
"O=C(Oc1ccccc1F)c1ccc(N2CCCS2(=O)=O)cc1
",2.5848,0.637179819556,2.1574479386543075
"C=C(C)C[NH+]1CCN(c2ccccc2)CC1
",0.9676,0.752047111292,3.610505665983784
"CCCOc1ccc(C#N)c(C#N)c1
",2.21876,0.728688522655,2.1532225975264563
"C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N1CCCc2ccccc21
",1.063,0.646679818513,3.4477299501903653
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1
",2.85662,0.8110831847609999,1.9886635732207871
"CCCC(=O)N1CCC[C@@H]1C(=O)O[C@H](C)c1ccccc1N(C)C
",3.1479,0.7407559003219999,3.0947090867487117
"CC[NH+](CC)CCC[C@H](C)n1c(=S)[nH]c2cc(C)cnc21
",2.66821,0.768905391919,4.340358627691051
"Cc1cnc(-c2cccc(NC(=O)N[C@@H](CCCO)c3ccccc3)c2)o1
",4.28532,0.5590115963000001,2.7415811037632967
"c1nc(N2CCn3c[nH+]cc3C2)c2cc[nH]c2n1
",0.5937,0.690804447422,3.8222949131714032
"C[C@@H]1CCC[C@@](CNC(=O)C(C)(C)c2cccc(C#N)c2)([NH+](C)C)C1
",2.04548,0.8643141204189999,4.214078403345043
"COc1ccccc1CN(C(=O)N[C@@H]1CCc2ccccc21)C1CC1
",4.0567,0.861848555337,2.571319691711386
"Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)CCC(=O)[O-])cc2)c(C)c1
",1.81704,0.7638981513869999,2.3385548560861444
"Cc1c(C(=O)N(CC(N)=O)CC(N)=O)cnn1C(C)C
",-0.8147800000000001,0.739597679014,2.628571712551201
"O=C(c1cccc(F)c1)c1ccc2c(c1)CCCO2
",3.3817,0.7548919072079999,1.9254900624056381
"O=C1CS[C@H](c2ccccc2F)N1CC[NH+]1CCCCC1
",1.4685,0.919915290259,4.1147020507462315
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@]1(CNC(=O)OC(C)(C)C)CCCC[C@@H]1C
",4.52402,0.676719273857,3.7362665035727622
"COc1ccccc1[C@H](NCc1cnc2cc(C)ccn12)c1ccccn1
",3.92552,0.5484186974009999,2.9324611651819183
"COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1
",4.95282,0.38983168535,2.6881296932405565
"CC[C@@H]1CN(Cc2cnc(NN)s2)CC[NH+]1C
",-0.4624,0.5233042540739999,4.8468960114523965
"[NH3+]CCOCC(=O)N[C@H](C(=O)[O-])c1ccccc1
",-2.1477,0.572760546113,3.581186804603581
"O=C([C@H]1COCCO1)N1CCC(=Cc2cccc(F)c2)CC1
",2.2469,0.8429727031890001,3.0067968607984232
"C[C@H]1CN(c2ccc(Cn3c(=O)[nH]c4ccccc4c3=O)c[nH+]2)C[C@H](C)O1
",1.1658,0.7628138711,3.889971375465846
"COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1
",0.1881,0.545247158222,3.7085245430482416
"CC(C)(C)n1cc(NC(=O)NCc2cccc(OCC(F)(F)F)c2)cn1
",3.9009,0.811159202306,2.450027539301148
"Cc1csc(NC(=O)CN(CCCO)c2ccccc2)n1
",2.27902,0.825035574498,2.1583174665860163
"Cc1ccc(Cc2cnc(NC(=O)N3CC[C@@H](C)[C@@H](O)C3)s2)cc1F
",3.41602,0.860343635933,3.2061784679862857
"CCCc1ccc([C@H](NC(=O)N2CCC(CC(N)=O)CC2)C(C)C)cc1
",3.6332,0.759527781407,2.6840844834599427
"O=C(Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2)c1ccccc1
",2.1426,0.84644478127,3.5121246857076667
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccccc1F
",3.96232,0.725024598969,1.9400334680292968
"CCn1/c(=N/C(=O)Cc2noc3ccccc23)[nH]c2cc(Cl)ccc21
",3.4539,0.5987792960189999,2.8841954669458723
"CCc1nc(CCNC(=O)NCc2csc(C3CC3)n2)cs1
",3.0813,0.80643064257,2.557773906637306
"COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccccc4)n13)CC2
",4.152,0.382439911715,2.514247102197426
"C[NH2+]C1CC(c2cccc(C#N)c2)C1
",0.99748,0.747261155502,3.345163425928824
"CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2[C@@H]1CC(=O)NC1CC1
",2.9102200000000003,0.714447139407,2.84617332192784
"CCN[C@@]1(C#N)CCC[C@H](N2CCOC[C@@H]2C)C1
",1.52158,0.8338292123109999,3.96033830991208
"CC[C@H](O)[C@H]1CCCC[NH+]1Cc1ccc(OC)c(OC)c1
",1.4121,0.842270350599,4.297927467616388
"Cc1ccnc2c1nc(CCl)n2CC(C)(C)NS(C)(=O)=O
",1.80632,0.854028436819,2.858141147904698
"Cc1cc(C)c2c(c1)OCC[C@H]2NCCc1nc2cc(F)ccc2n1C
",3.98514,0.7439820382250001,3.032597425247884
"C[NH+]1CCC[C@@H]1CNC(=O)NCC1(c2ccc(F)cc2F)CC1
",0.9727,0.7533115305470001,4.307925452585674
"CCCCCCNC(=O)Nc1c(C)cc(C)nc1Cl
",4.0536400000000015,0.588753447895,2.139860186128068
"Cc1cc2ncc([C@H](C)[NH2+]C3CC=CC3)c(C)n2n1
",1.68914,0.857412987754,4.27754175803362
"CCCOc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1
",3.959,0.596211156491,2.1933378207124274
"COCCN1CCC([NH2+]CCc2c(C)cccc2C)CC1
",1.52014,0.832963268177,3.1974597742783226
"O=C(Nc1cccc2[nH]ccc12)c1cccn(Cc2ccccc2)c1=O
",3.6302,0.578691299977,2.0457928497875475
"Cc1cc2c(N[C@H](C)CCS(C)(=O)=O)ncnc2s1
",2.23482,0.91864775909,3.072245801426124
"CCOCC(=O)NCc1nnnn1-c1ccccc1
",0.315,0.827833455462,2.0479630693986444
"Cc1cc2oc(=O)cc(COC(=O)C[C@H](NC(N)=O)c3cccs3)c2cc1C
",3.3142400000000003,0.478318070823,2.948650260552437
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)Nc1nnc2ccccn12
",2.1858,0.625164601735,2.9523645770150364
"O=C1CC[C@@H](C(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)N1
",2.3115,0.7286803154000001,3.0558749180770803
"Fc1ccc(Cl)cc1Nc1nc(Cl)ncc1F
",3.8052,0.8216116712579999,2.2147078257030763
"CC[C@H](C)C(=O)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O
",2.1845,0.822341903713,3.5141131017558944
"CCNc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H](C)[C@@H](C)C2)c1
",2.7546,0.679645723817,3.089754831420528
"CCn1cc[nH+]c1CNc1cc(C(C)(C)C)nn1-c1ccccc1
",3.4174,0.7657012732039999,3.337743211229837
"O=C(CN1CCOc2ccccc21)NCc1ccco1
",1.7948,0.92825622691,2.082740306473577
"O=C(Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O)Nc1ccccc1F
",3.7943,0.51530981158,2.2727355711997284
"COc1ccc(C[NH2+][C@H]2C3=C(CCCC3)C(=O)N2Cc2ccc(F)cc2)cc1
",3.1368,0.8244397331119999,3.42840292327433
"Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCC2=CCCCC2)o1
",2.2852200000000003,0.734051629308,3.096051329613788
"C[C@H]1CCO[C@H]1C(=O)NCC1(c2ccc(F)cc2F)CC1
",2.5376,0.925161215267,3.428668010256211
"COc1ccc(CN(C)c2ccc(N)c(N)[nH+]2)cc1
",1.3101,0.8771638439149999,3.0995836314780734
"COC(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)nc1
",1.9387,0.81258409186,1.891323907279549
"C[C@@H](CS(C)(=O)=O)N(C)C(=O)NC[C@H](C)c1ccsc1
",1.9261,0.876388678245,3.4732102467739594
"COc1cccc(Oc2ccc(NC(=O)NCc3ccccn3)cc2)c1
",4.2042,0.671628431477,1.8337298943219589
"C[NH2+][C@@H](CCC[C@H]1CCCO1)C(C)(C)[NH+]1CCCCCC1
",1.135,0.734499892005,5.048235357736316
"Cc1nn(C)cc1[C@H](C)NC(=O)C1CCC(NC(=O)C2CCCC2)CC1
",2.7709200000000003,0.8427676078309999,2.7821226552196894
"Cc1cc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc(C)c1O
",3.33954,0.770163955487,2.3347121057418607
"COC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1cnc2ccc(C)cn12
",2.38722,0.6750237181569999,2.9488102117547212
"C[C@H]1CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)O1
",2.2628,0.626509154992,2.888316632952444
"Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC(=O)NC(C)(C)C
",1.04302,0.87645297846,2.0291954219640846
"CCCc1cc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C(C(=O)OC)=C(N)O2
",1.59,0.825165501371,3.1885248565465503
"CCN1C(=O)C(=O)N(CC(=O)NC2(C#N)CCCCCC2)C1=O
",0.52988,0.470409002807,2.587561750995812
"COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCc3cccnc3)nc2c1
",3.6474,0.2376795774,2.3702482569365806
"CC1CCN(C(=O)N[C@H](/C(N)=N/O)C(C)C)CC1
",1.1989,0.310272395499,2.845007919988197
"CCC[C@@H](C(=O)N1CCOC[C@@H]1C(N)=O)C(C)C
",0.7714,0.8025162829420001,3.2987833171422167
"CC(C)Oc1ccc(CNC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",2.3861,0.89807033836,2.8399280705312595
"O=C(NCc1ccc(N2CCCCC2)[nH+]c1)OCC(F)(F)F
",2.2795,0.928256588912,3.307071496144573
"CCCS(=O)(=O)c1ccccc1O[C@H]1CCC[C@@H]([NH3+])C1
",1.8022,0.907122700664,3.675109235992289
"O=C(COc1ccc(Cl)cc1Cl)NC[C@]1(O)CCc2ccccc21
",3.3224,0.838365170651,2.7371039744568897
"Cc1cc(C)nc(NC(=O)c2cn(C)nc2C(=O)Nc2cc(C)cc(C)n2)c1
",2.94838,0.71995610552,2.54326149071661
"Cc1noc(C)c1CC(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C
",-0.17916,0.7809092179070001,3.7901073324123753
"CSc1ccc(C[NH2+][C@@H]2CCCC2(C)C)cc1
",3.0506,0.803299517808,3.9040888835291465
"Cn1ncc2c(=O)n(CC(=O)N3CCC[NH2+]CC3)nnc21
",-2.6793,0.6836286697600001,3.5648259281244767
"C[C@@H]1CN(C(=O)Nc2cc(-n3nnnc3C3CC3)ccc2F)CCO1
",1.9314,0.923165904023,2.9963337220472472
"COc1ccc(CC(=O)NNC(=O)Nc2ccccc2)cc1
",2.0906,0.7594736281129999,1.6668134670768673
"c1nc2c(c(N[C@H]3CC[NH2+]C3)n1)CCCC2
",0.103,0.7615693502709999,4.16824481549846
"CCCCn1c(SCc2ccc3ccccc3n2)n[nH]c1=O
",3.212,0.698842769909,2.2503507610329105
"CCNC(=O)c1cc(S(=O)(=O)NCC)c(OC)cc1OC
",0.7517,0.787124079755,2.0976485654871144
"O[C@@H](c1ccccc1)c1cc(Cl)ccc1NCc1nnc(C2CC2)o1
",4.2942,0.661249884915,2.798658153249848
"CCCCc1cnc2c(c1SCc1ccc(C)cc1)c(=O)n(C)c(=O)n2C
",3.57552,0.595780113178,2.4270675002995588
"CCc1cccc(C(=O)NCc2n[nH]c(=S)n2C(C)C)c1O
",2.71959,0.73623054417,2.590964126417525
"CCCN/C([S-])=C(/C(=O)c1ccc(Cl)cc1)[n+]1ccccc1
",3.1830000000000003,0.376010897419,2.9632245978815472
"CC(C)SCc1cn2cc(Br)ccc2n1
",3.7384,0.8297847679000001,2.658637514408312
"CCOc1ccccc1C(=O)Nc1ccc(C)c(F)c1
",3.78512,0.892525222421,1.5682861250617677
"COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3C(=O)Oc4c(ccc(O)c4O)[C@@H]3C)c2c1
",2.9754,0.271579257881,3.5176498440895703
"CC(C)CC1=NN(C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)C1
",2.5805,0.9298410396,3.1984141725650463
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C)c2)C1
",3.3678,0.794761492501,3.077212554379302
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)CS)C1
",1.1131,0.640418462308,5.59663885888051
"COc1ccc([C@@H](O)[C@@H](C)[NH2+][C@@H](C)c2cnn(C)c2)cc1
",1.1752,0.84981055795,3.9704476402549727
"CC(C)[C@@H](CO)NC(=O)CNC(=O)c1ccccc1
",0.5495,0.7154858867020001,2.245545209710148
"COc1ccsc1CN1CC[C@@H]([NH+]2CCCC2)C1
",1.0097,0.889023936332,4.5488279308735375
"O=S(=O)(NCCO)c1ccc(Cl)cc1
",0.6106,0.8187930837180001,1.714638480428981
"c1ccc2c(c1)CCN2CC1CC[NH+](CC[NH+]2CCCCC2)CC1
",0.4128,0.8147393782510001,4.439496265528478
"O=C([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O
",1.2099,0.88856053203,2.323131879541481
"Cc1cnn(CC[NH2+]C[C@@H](O)Cn2cnc3cc(C)c(C)cc32)c1
",0.78256,0.640136507536,3.890185196176345
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nc(-c2ccccc2)c[nH]1
",3.8637,0.792742683611,3.151389868486937
"COCCN(C)C(=O)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",1.5438,0.823716384678,2.5899903224243825
"CCC1(CC)CCN(c2c(F)c(F)nc(F)c2F)CC1
",4.0446,0.594211573483,2.978920923596567
"Cc1c(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cccc1[N+](=O)[O-]
",4.08552,0.471482763917,1.8389031954424269
"CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cn(C)cn1
",1.3596,0.8394729779350001,2.5012722405614465
"CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCCCC1
",1.8935,0.789978208744,4.920997133606684
"NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)Cc2cccc(Cl)c2)CC1
",3.9358,0.6872421958280001,2.249679193995739
"CCc1ccc(NC(=[NH2+])Nc2nc(=O)cc(C)[nH]2)cc1
",0.27982,0.487822451964,2.8432325536331944
"O=C(CSc1ccc(Cl)cc1)NC[C@@H]1CCCN(c2ncccn2)C1
",3.2549,0.771278603945,2.630820692765127
"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(C2CC2)on1
",2.2921,0.810721560971,2.9043594043211414
"O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccc(-c3noc(C4CCCC4)n3)c[nH+]2)CC1
",2.6969,0.585712712792,3.6666830970819033
"C[C@H]1CN(Cc2csc(NC(=O)c3ccc(F)cc3F)n2)C[C@H](C)O1
",3.2828,0.8858262911489999,2.985721984469801
"CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C1CCN(c2ccccc2F)CC1
",0.2253,0.857979529023,3.610533226254313
"C[C@H](c1ccncc1)N(C)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
",3.7399,0.603918078008,2.6340363685089585
"COCc1nc(C)cc(NCc2cc(F)ccc2Br)n1
",3.44512,0.886699046541,2.351308377809019
"CN(C)C(=O)CN1CCN(c2cccc(Cl)c2)C1=O
",1.6702,0.852818739924,2.1630045648262914
"CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2
",4.20642,0.583154625911,3.558408859759319
"Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)c(Cl)c1
",4.67126,0.850011062437,2.2481287357984225
"CC(=O)Nc1nc2ccc(C(=O)N[C@@H](CO)CC(C)C)cc2s1
",2.3915,0.7560634260089999,2.6459659208162702
"COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2C1=O
",3.50292,0.8693733800419999,2.1772255218909287
"O=C(CCc1nnc(-c2ccccc2)o1)Nc1ccccc1[N+](=O)[O-]
",3.2161,0.5370974478230001,1.981189697715104
"O=c1c(C[NH+]2CCSCC2)coc2c(Cl)cc(Cl)cc12
",2.2315,0.918836703426,4.004009722516944
"Cc1nc(C)n(CCNC(=O)[C@H]2OCOc3ccccc32)n1
",1.11894,0.927255556415,3.1294154390951263
"C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccncc1
",0.9304,0.910241287937,2.8423860473914893
"O=C(Nc1ccc(F)cc1F)Nc1cc(F)ccc1F
",3.887,0.7807742815790001,1.7727630681187099
"O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccnn1Cc1ccc(Cl)cc1Cl
",4.0027,0.594056523057,2.566507553587956
"C[C@H](NC(=O)C[S@](=O)[C@H](C)c1ccccc1)c1ccc2ccccc2c1
",4.5269,0.6670715747,3.1625626583294046
"CCOc1ccc2nc([C@@H]3Cc4[nH]cnc4C[NH2+]3)sc2c1
",1.7789,0.7802863845929999,3.9665295697634377
"CCc1cc(N)cc(C)c1NC(=O)COc1ccc(C)cc1
",3.4655400000000003,0.8128379387639999,1.9393584139332882
"CC(C)(C)OC(=O)N(C1CC1)C1CC[NH+](CC[NH3+])CC1
",-0.3249,0.769679954462,4.416949128724772
"C/C(=N\Nc1nc2ccccc2nc1C)c1ccccc1O
",3.47992,0.55991347252,2.2403343461977467
"CCc1ccsc1C(=O)N(C)[C@H](C)c1ccc([S@@](C)=O)cc1
",3.8811,0.804385249419,3.3142520175678283
"Cn1cc(C(=O)Nc2cccc(-c3nnnn3C)c2)cn1
",0.8629,0.78161351198,2.2401966973552465
"CC(C)N(C1CCC1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
",1.168,0.884658250997,2.589351187365894
"CCCC(=CC(=O)[C@H](C#N)c1ccccn1)CCC
",3.78448,0.676502494967,3.28987915522762
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccccc4C#N)CC3)CC2=O)cc1
",3.0969,0.7965112742530001,2.6554676873643253
"C[C@H](Sc1nnc(NC(=O)Cc2cccs2)s1)c1ccccc1
",4.6341,0.490713135425,2.6675512250642597
"CC(=O)Nc1ccc(NC(=O)COc2ccc3cc(Br)ccc3c2)cc1
",4.5782,0.615366160663,1.809388533122705
"Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1
",0.9768,0.471290214598,3.187881990297873
"CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc4ccccc34)n12
",2.864,0.516427955996,2.593220636394236
"CCSc1nnc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)s1
",0.5062,0.520329873524,2.720051942686116
"CCC[C@@H](CS)COc1ccc([N+](=O)[O-])c(Cl)c1
",3.9731,0.452993338024,2.9618742268955742
"O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1
",2.4159,0.648194099124,2.9976820054074107
"CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1
",2.9689,0.8623989594239999,2.611976740293993
"N#Cc1ccccc1-c1ccc(CNC(=O)C2(C#N)CCCC2)cc1
",3.92546,0.8921757454870001,2.3101089284843344
"COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1
",3.1951,0.775101809633,2.9634864065368665
"O=C(c1n[nH]c([O-])n1)N1CCC(c2ccccc2)CC1
",0.8981,0.892290225932,2.7179882091845418
"Cc1c(CC(=O)N2CCC(C(=O)[O-])(c3ccccc3)CC2)c(=O)oc2c(C)c(O)ccc12
",1.96824,0.63220644867,2.8655660639171128
"O=CN1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)[O-]
",-0.1991,0.766434422232,3.5741954199881967
"CCOC(=O)[C@@]1(N)CC[C@H]([NH+](CC2CC2)C(C)C)C1
",0.5028,0.704509327415,4.853312098937895
"Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1
",4.03822,0.412471795802,2.452053619895544
"C#CCN1C(=O)N=C(N)[C@H]1c1cncn1C
",-0.1128,0.723671319015,4.148768679134824
"CC(C)N(C(=O)CSc1nc2ncccn2n1)c1ccccc1
",2.658,0.671708564837,2.500404807938869
"N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(OCc2ccccc2)c1
",4.08038,0.841505750723,2.835334547205955
"O=C(c1ccncc1)N1CCC[NH+](Cc2nc3cc(F)ccc3o2)CC1
",1.2929,0.7778972147840001,3.775333774957918
"O=C(NCc1ccco1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
",4.0312,0.535105355757,2.208760405799973
"O=C(Nc1ncc([N+](=O)[O-])s1)c1cccn(OCc2ccc(F)cc2)c1=O
",2.2332,0.5108796735660001,2.6031338565748645
"C[C@H]([NH3+])CNCc1cc(=O)c2cc(F)ccc2[nH]1
",0.3872,0.7501287414579999,3.4261403430651205
"C[C@@H](c1ccncc1)N1CCC([NH2+][C@H]2[C@@H]3CCCC[C@@H]3C2(C)C)CC1
",3.3852,0.891916975374,4.4965827806419005
"CN(CCC[NH+](C)C)Cc1ccc(C(=O)NN)cn1
",-1.3485,0.342479203752,3.3885090026961158
"O=C(NCCO)C1CCN(C(=O)CNc2cnc3ccccn3c2=O)CC1
",-0.5465,0.65130429664,2.4438424453545053
"CCOC(=O)C1(C)CCN(C(=O)c2cccc[n+]2[O-])CC1
",1.1254,0.481436357707,2.7645245222889336
"Cc1cc2n(n1)CCC(=O)N2[C@H](C)C(=O)NCCc1ccccc1
",1.67562,0.916222350112,2.897322300248744
"COc1cccc(C2=C[C@H](C(=O)NC[C@H](C)c3ccccc3)N=N2)c1
",3.7904,0.8464591904350001,3.3403133580961746
"COc1ccc(CCNC(=O)c2cccn2C)cc1
",2.0062,0.895644870112,1.803518174293748
"[NH3+][C@@H](CCOc1ccccc1)[C@@H]1CCc2cccnc21
",2.191,0.906982211426,3.4391014179628607
"Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1
",2.90512,0.7177144215090001,3.3511018139983837
"CCCOc1ccc(N2C(=O)C[C@H](N(CCC)C(C)=O)C2=O)cc1
",2.3658,0.7196083659360001,2.663254056727558
"CC(C)CN1C(=O)C(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O
",2.4993,0.467725683525,2.68113712701132
"N#Cc1c(-c2ccco2)cc(-c2ccccc2)[nH]c1=S
",4.54287,0.669155855009,2.4220577052057606
"COc1ccccc1C(C)(C)[NH2+]C1CCCC1
",2.4363,0.8502850600949999,3.1546011972251713
"CNC(=O)CCNCc1ccc([N+](=O)[O-])c(F)c1
",0.9596,0.456773222571,2.1304672313294333
"O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)Nc2nccs2)cc1
",4.7298,0.497001369648,1.9186565127677275
"CCN(C[C@H]1CCCO1)C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1
",3.4063,0.650577435819,2.7836543914790686
"COc1ccc(C2(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)CCCCC2)cc1
",3.96832,0.658462238413,2.823148964864888
"Cc1ccc([C@H](O)C[NH2+]C2CC[NH+](C)CC2)cc1
",-0.7310800000000001,0.6767736539579999,4.824386370214442
"CN(C[C@@H]1CCC[NH2+]C1)c1nccs1
",0.5527,0.809022454564,4.5119630187128115
"O=Cc1cnc2c(F)cccn12
",1.2859,0.601709258448,2.7816533261137195
"COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2[N+](=O)[O-])N1
",2.8528,0.426405754417,3.1617661955827776
"CC(C)(C)OC(=O)NCCNC(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32
",3.3752,0.7073308197879999,3.2685335239227085
"Oc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)OCCO4)CC2)cc1
",2.019,0.8781405603210001,2.6005878235409146
"CSc1ccc(C(=O)c2c[nH]c3ccc(C)cc23)cc1
",4.42922,0.544393019541,2.003573285269981
"COC(=O)Cc1ccccc1NC(=O)Cc1c[nH]c2ccc(Cl)cc12
",3.718,0.664996829793,2.060617866729189
"COc1cc(OC)c(Cl)cc1N
",1.9394,0.724257439242,1.8265415614078384
"C[C@H](Cl)C[NH+](C)CCSc1ccccc1
",1.9207,0.595469894504,4.2326449659981735
"CC[NH2+][C@]1(CO)CCC[C@@H]1CCSc1cnn(C)c1
",1.0168,0.745317888738,4.6986706808286645
"CC(C)c1[nH+]ccn1CCC(=O)N[C@H]1CCC[NH+](C2CCCCC2)C1
",1.3119,0.809200028927,5.137361435019251
"COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1
",2.5129,0.778159866936,1.9610825040166748
"CC1CCC(CCNC2=[NH+]CCC2)CC1
",1.0653,0.7238101622650001,3.7366299719507694
"COc1cccc2cc([C@H](C)NC(=O)Nc3nc(C)cs3)oc12
",4.08902,0.726620303039,2.7583763350174517
"CCNC(=O)NC(=O)CSc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1
",2.3395,0.663198493104,3.3207446325589567
"CCCCC[C@@H](C)NC(=O)NCc1cccc(F)c1
",3.5937,0.709292753641,2.2429975877385058
"O=C(CSc1n[nH]c(N/N=C/c2cccc(Cl)c2)n1)Nc1c(Cl)cccc1Cl
",4.9417,0.254972799414,2.499178506201126
"Cc1cccc(OCCCCC(=O)N2CCS(=O)(=O)CC2)c1
",1.80112,0.753571033441,2.1735695110329107
"C/C(=N/NC(N)=[NH2+])c1ccc(N2CCOCC2)cc1
",-1.0894,0.386012276892,2.6751104819860547
"C[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(F)c(F)c1
",3.0031,0.798867916787,2.8652507300311747
"CC(C)[NH+]1CCC(NC(=O)OC(C)(C)C)(C(=O)[O-])CC1
",-0.9131,0.7375132356980001,4.247788872314515
"CCC[C@@H]1CN(C(=O)c2ncoc2[C@@H]2CCCO2)CCO1
",2.1672,0.853985457831,3.5945330752646907
"COc1ccccc1NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1
",3.8457,0.742430693046,1.8253552120167742
"CC[C@H](COC)NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
",3.5502199999999995,0.726807540167,2.7375010332804184
"c1ccc2c(c1)C1CCC2c2ccccc21
",4.0576,0.587200182756,2.6475080946816565
"Cc1nc2c(C(=O)Nc3ccc4c(c3)OCCO4)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1
",3.38282,0.448777070746,3.3198425716370936
"CC[C@H]1CCCCN1C(=O)[C@@H](C)N1CC[NH+](CC(C)C)CC1
",1.0225,0.832554320019,4.304304110884347
"CC(=O)NCc1ccc(C(=O)N2CCN(c3ncccc3F)CC2)s1
",1.8807,0.907666269443,2.303159578538505
"O=C1[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC(=S)N1c1ccccc1
",4.098,0.621638595818,2.4808653998221715
"C[C@H]1CN([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)C[C@@H](C)O1
",1.8515,0.929395603104,3.0737575387277083
"CC(C)(C)c1nc(CNc2ccc(OC(F)F)cn2)no1
",2.9756,0.905508926677,2.6916627185754063
"CCS(=O)(=O)c1ccc(Cl)cc1NC(=O)Cc1cccs1
",3.3763,0.88732378799,2.1516770421828326
"CN(C)C(=O)N1CCC(C(=O)N2CCO[C@H](Cc3cccc4ccccc34)C2)CC1
",3.0033,0.7749992586319999,2.8176930249455636
"Cc1nn(C)cc1[C@@H](C)NC(=O)NCC1(C)Cc2ccccc2C1
",2.8938200000000003,0.900073290104,3.138378125196402
"CC[C@@H](C#N)NC(=O)c1cc(C)n(-c2ccc(OC)cc2)n1
",2.2213,0.919940940083,2.7261996941842987
"C[C@@H]1C[C@H]([NH+]2CCC(CC(N)=O)CC2)CC(C)(C)C1
",1.3715,0.8055828344339999,4.823998491479553
"COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2)c1
",3.76652,0.580277253411,2.6113724041586703
"C[C@@H]1CC(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)C[C@@H](C)O1
",-0.6019,0.725253958934,4.5983604113768815
"CC[C@H](COC)[NH2+][C@H]1CCc2nc(COC)nn2C1
",-0.2723,0.765160884368,4.743493757751742
"O=C(Cc1nc(-c2ccncc2)n[nH]1)N1CCC[C@H]1c1ccccn1
",2.1679,0.792434911903,2.9791235378652328
"O=C(C=C(C1CC1)C1CC1)Nc1cccnc1N1CCCCC1
",3.7568,0.817613319571,2.5396775352115952
"CN(c1nc2c(N)cccc2o1)[C@@H]1CCS(=O)(=O)C1
",1.0333,0.838433818993,3.3404071668386517
"CC(=O)[C@H](C[C@@H]1COc2ccccc21)C(C)C
",3.4139,0.778700912158,3.288088155478583
"O=C1NC(=S)N=C([O-])/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
",1.7307,0.367041707384,2.742309565076887
"C=CCN(C(=O)OCCO)C1CCCC1
",1.5459,0.7112926255930001,2.456124327595125
"Cc1ccc(-c2ncc(C=O)cn2)cc1Cl
",2.91792,0.7416191053919999,2.1629730907329474
"C#CCN1C(=O)/C(=N/NC(=O)c2ccc(Cl)cc2)c2ccccc21
",2.4539,0.6901815693179999,2.274405428424407
"C#C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
",0.8474,0.613686332756,3.605562548415758
"[NH3+]C1(CC[NH+]2CCC[C@H]3CCCC[C@H]32)CCC1
",0.7786,0.7402797605220001,5.537046664024642
"COc1ccccc1[C@H](NC(=O)Cc1c(C)noc1C)c1ccccn1
",3.14334,0.728091733061,2.7275909803414398
"C[C@H]1CCCN(S(=O)(=O)N2CCN(c3ccccc3)CC2)C1
",1.7853,0.857760563007,2.4486110434907307
"C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12
",4.2693,0.695781920455,4.021651538694519
"C[C@H]1CCCC[C@]1(O)C1(C[NH3+])CCC1
",1.3398,0.698498378206,4.368574792631914
"Cc1cc(C[NH+]2CCC[C@@H](CC(N)=O)C2)c(C)n1-c1cccc([N+](=O)[O-])c1
",1.67264,0.602072310243,4.1923449299114
"NC(=O)c1ccsc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21
",2.0656,0.76192456605,2.9019645812961894
"CC[NH+]1CC[C@H](N(C)CC(=O)Nc2cccc(C#N)c2)[C@H](C)C1
",0.74178,0.856808296409,4.322037260966397
"C[C@@H](N[C@@H]1CCC[C@H]([NH3+])C1)c1ccccc1
",1.8903,0.8054198722879999,3.6162656539763467
"NS(=O)(=O)c1ccc(CNc2nc(C[NH+]3CCCCC3)nc3sc4c(c23)CCC4)cc1
",2.0083,0.527075208411,3.4531437036023984
"COC(=O)c1cccc(N(C)Cc2ccc(C(F)(F)F)cc2)n1
",3.5234,0.7884983111689999,2.1630760367100983
"COc1ccc(C2(CNS(=O)(=O)/C=C/c3ccccc3)CCOCC2)cc1
",3.3337,0.777034947293,2.4680283287019265
"Nc1ccc(F)c(NC(=O)CC[NH+]2CCCCCCC2)c1
",1.5855,0.74517061161,3.3868774665860157
"CN(CCO)c1c(O)c2c(c(NS(C)(=O)=O)c1Oc1ccccc1)C(=O)c1ccccc1C2=O
",2.7599,0.340704820488,2.802874545778172
"CC(C)(C)OCc1ccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1
",2.6054,0.6658852024499999,3.080145114821337
"C[C@H](NC(=O)N[C@H]1c2ccccc2C[C@@H]1O)c1cccc(-n2cccn2)c1
",2.8908,0.662276432165,3.2834900918424186
"CCc1cccc2c(SC#N)c[nH]c12
",3.3034800000000004,0.5886944065999999,2.7853928933844463
"O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCS[C@H]2COCC[C@@H]21
",2.1113,0.875549173959,3.9629594123758825
"C[C@@H]1CCC[NH+]([C@@H]2CCO[C@]3(CCSC3)C2)[C@@H]1C[NH3+]
",-0.0336,0.770267851942,6.587179619870179
"COC[C@@H](O)CNC(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",2.3079,0.739766266879,2.8134139977393455
"Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)C(C)C)CC2)c1
",1.21902,0.844870624187,2.122843293500507
"CC(C)c1nn(C)c(Cl)c1C[NH+](C)[C@H](CCO)c1ccccc1
",2.3353,0.815611330882,4.13590326851974
"Cc1ccccc1[C@H](C)NC(=O)[C@H](C)N1CC[NH+](CC(C)C)CC1
",1.41722,0.8351199948420001,4.009967128706754
"O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccccc1Cl
",3.6814,0.742252979018,2.108411194245365
"O=C(CC1(Cc2ccc(Br)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
",5.3302,0.390123325037,2.3173663908165096
"C[C@H]1CCC[C@H](CC(=O)N2CCC[C@H](c3n[nH]c(=S)n3C)C2)C1
",3.40009,0.8436995722339999,3.5732895834516025
"Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C(C)C
",4.01012,0.6874087993379999,2.2077837352376277
"COCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3
",2.4606,0.796403398766,2.5031036270290343
"C[C@H]1C(=O)NCCN1C(=O)C(c1ccccc1)c1ccccc1
",2.1654,0.947616637061,2.553869417319765
"O=[N+]([O-])c1c([O-])ccc2c1CCCC2
",1.5472,0.505042483183,3.020233248414032
"Cc1ccc(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)cc1
",3.28652,0.7030471567669999,2.522684323637128
"Cc1ccc(N2C(=O)CC[C@H](C(=O)N(C)Cc3ccc(C)o3)[C@H]2c2cccs2)cc1
",5.10084,0.551816752991,3.2618522406305743
"CO[C@H](C)c1nc(C2CC2)c(Br)c(=O)[nH]1
",2.1172,0.920802738182,3.4113904204925056
"Cc1cc(C(=O)[O-])cc(S(=O)(=O)NNC(=O)c2c[nH]c3ccccc23)c1C
",0.77154,0.56682731934,2.6879517414638023
"NC(=O)c1cnc(NCCN2C(=O)CCC2=O)c(Cl)c1
",0.3948,0.7815647164689999,2.3911096415452846
"Cc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3s2)cc1C
",4.40322,0.6449889786649999,2.649677544731425
"N#Cc1cnn(-c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)[NH+]3CCCC3)cc2)c1N
",2.26848,0.53365537555,3.8970142638647456
"Cc1ccccc1NC(=O)C[C@H]1SC(=O)N(c2ccc(F)cc2)C1=O
",3.73132,0.878454994998,2.5020661752278692
"Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)n(-c2ccc(F)cc2)n1
",1.28042,0.925238504275,3.4016440087497872
"C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
",4.128,0.740498207271,2.5435659552767707
"Cc1ccc([C@H]2C=NN=C2[C@H]2CCCN(C[C@@H]3C=c4ccccc4=[NH+]3)C2)cc1
",0.7941199999999999,0.862464544645,4.6593582648146326
"C[NH+](C)[C@H]1CC[C@@H](NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1
",0.2753,0.8055457570260001,3.817725129529461
"Cn1ncnc1NC(=O)N[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1CO
",-0.5975,0.6062313273759999,4.563182378015361
"Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH]/c1=N\C(=O)c1cccc([N+](=O)[O-])c1
",2.5777,0.556670685121,2.8517142695303277
"C[C@@H]1CC[C@@H]([NH+]2CCN(CC(=O)N3CCOCC3)CC2)C1
",-0.7657,0.777234824312,4.314201675516898
"Cc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Br)c1
",4.14591,0.639019032518,2.972940659500848
"CN(C)S(=O)(=O)n1ccc(-c2ccccc2)n1
",1.2046,0.8334774831910001,2.2521778748029124
"C[C@H]1CN(C(=O)CCn2cnc3ccccc32)C(C)(C)CO1
",2.4523,0.874269597785,3.0826713412574804
"CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(Br)cc1
",3.1472,0.646058045267,2.7473321164527427
"CCC1(CC)CC[NH+]([C@@]2(C[NH3+])CC(C)(C)OC2(C)C)C1
",1.0396,0.8065609363259999,5.626164383203569
"CCc1sc([C@@H](C)[NH2+][C@@H](C)c2cccc(S(=O)(=O)NC)c2)cc1C
",2.91262,0.783544369489,4.035229097507184
"Cc1ccc(C)c(C(=O)C[NH+]2CCC[C@@H](O)C2)c1
",0.52574,0.781270660217,4.2909867017576016
"C[C@H](CNC(=O)N(C)Cc1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1
",1.9237,0.80740494326,3.900468522473141
"Cc1nc2ccccn2c1C(=O)NNC(=O)c1nc(-c2ccco2)sc1C
",2.74244,0.528715427228,2.6738576301696892
"Cn1c(Sc2nc(C(F)(F)F)ccc2C(N)=[NH2+])n[nH]c1=O
",-0.8622,0.526707208456,3.3789568072453555
"COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1F
",3.3252,0.897735130438,2.2337978410483004
"Cc1cccc(NC(=O)NCC(=O)NCC[NH+]2CCCC[C@H]2C)c1
",0.69002,0.629212495729,3.875844360298691
"CCC[C@H]1C(=O)NCC[NH+]1Cc1ccc(F)c(C)c1
",0.81752,0.843380826569,4.425256892729972
"C[NH+](C)CCCn1c([C@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21
",2.8539,0.633620072231,3.421720038658945
"Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1C
",5.22114,0.334690597327,2.213030146705412
"Cc1ccc(C)c(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)c1
",2.0560400000000003,0.933204926014,2.3903734119993025
"O=S1(=O)CCN2N=C(SCc3cccs3)SC2=N1
",2.0005,0.838425686654,3.3994695680037488
"OCC[C@H]1CCC[NH+](Cc2ccc(N3CCCC3)nc2)C1
",0.8591,0.858114670585,4.184337566173042
"C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1
",3.2161,0.8515585145469999,2.368705119663716
"Cc1n[nH]c(S[C@H]2CC[C@]([NH3+])(C(=O)[O-])C2)n1
",-1.51168,0.708919053357,5.3769702126524805
"C=C(C)COC(=O)CC(C)=O
",1.0848,0.351960221232,2.412614622011516
"CC(=O)Nc1cc(NC(=O)NCCc2c[nH]c3ccccc23)ccc1Cl
",4.1439,0.522724867228,1.996188117322287
"CCOc1ccc(N2C(=N)C3=C(C)N=NC3=N[C@H]2SCC(=O)N2CCC(C)CC2)cc1
",4.29617,0.684317651767,3.7033562500462316
"CCOCCO[C@H](C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
",1.62244,0.703522033913,2.7985355779990098
"CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2ccccc2c1=O
",4.8494,0.289747828069,2.2213861973177984
"COc1cccc(C(=O)Nc2nn3c(COc4ccccc4)nnc3s2)c1
",3.0257,0.546036619853,2.170761989101896
"CCc1cnc(CN(C)C(=O)C(=O)Nc2ccccc2)s1
",2.3026,0.8830617555,2.3540368407711534
"Nc1cc(Br)ccc1NC(=O)[C@H]1Cc2ccccc2S1
",3.6868,0.791139535966,2.6916739270395422
"CCCc1n[nH]c([C@H]2CN(C(=O)CCn3cncn3)CCO2)n1
",0.3389,0.8421584277159999,3.4115195373489904
"CO[C@H]1C[NH2+]C[C@H]1Nc1nc2cccc(C)n2n1
",-0.58978,0.793295772323,4.4925942638877805
"CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(Br)cc1
",4.44442,0.5229441720920001,1.9941930947051527
"CCOC(=O)CC[C@@H](C)Nc1c(Cl)cccc1C#N
",3.3553800000000003,0.7965893138500001,2.769374499650977
"C#CCN1CCN(C(=O)NCc2cccnc2)CC1
",0.542,0.820922452687,2.2059955169510914
"Cc1[nH]c2ccc(C(=O)N[C@H]3CCC[C@H]3C)cc2c1C
",3.70314,0.8343852117739999,2.8030883568714096
"CC[C@@H]1C[N+]2=CNc3oc(C)c(C(=O)Nc4ccccc4OC)c3C2=N1
",2.85402,0.822598229834,3.9320791300295888
"COc1cc(NC(=O)C2CC2)c(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1OC
",3.4554,0.8545194617440001,2.897324791231513
"CCOc1ccccc1C(=O)N1CCN(c2c(C)nn(-c3ccccc3)c2C)CC1
",3.85024,0.627669820828,2.160385839536044
"Cc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2CC(=O)[O-])cc1
",0.8661200000000001,0.722046851845,2.797541414782211
"O=C(CCc1ccccc1)c1ccc2c(c1)OCCCO2
",3.6634,0.7812116855589999,1.8376083847001592
"COc1ncccc1COc1cccc(C)c1
",2.97762,0.7992964522660001,1.8566276493444815
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CS(=O)(=O)c1ccc(Br)cc1
",3.07812,0.591843618897,2.044109963753332
"CC[NH+](Cc1cccc(O)c1)[C@@H](C)CS(=O)(=O)CC
",0.6202,0.786692724944,4.26781049983319
"CCc1nn(C)cc1CNS(=O)(=O)c1c(C)nn(CC)c1C
",1.29424,0.87747638234,2.717688155100708
"CCOc1ccc(CC(=O)N2CCC[C@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1
",3.4093,0.604581836012,3.0902690535681034
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)CCCN1CCOC1=O
",1.024,0.856598513647,3.3088708159211637
"CCCC(=O)N1CCC[C@@H]1C(=O)NNc1cc(C#N)cc(Cl)n1
",1.84088,0.635893887289,3.0859127958162693
"COC[C@H](C)Nc1ncnc(N2CCCCC2)c1N
",1.4959,0.848008633716,2.7925032964951573
"CCCN(CCC)C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1
",3.8435,0.7721484927069999,2.328048857501724
"COC(OC)[C@]1(OC)C=C[C@@H](OC)O1
",0.5069,0.49164566065,4.627869529474019
"CC(C)c1cc(C(=O)NC2CC2)on1
",1.6902,0.8025632517579999,2.3008008286071178
"Cc1cccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1
",1.35752,0.91980433084,2.3224392925503845
"CCCN[C@@H]1[C@H]([NH+](CC)C2CCCC2)CCC1(C)C
",2.3906,0.7556315042899999,4.9327119794125815
"CN(C)C(=O)c1ccc(CSc2ccc(C(=O)N3CCCC3)cn2)cc1
",3.3117,0.745579234646,2.091930528964701
"CCC[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCO1
",0.4214,0.811277475328,2.836104118943151
"CCc1nc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)c[nH]1
",2.1984,0.9130735458,3.649800452585674
"N#Cc1c(-c2cc(C[NH+]3CCCC3)cs2)cc(-c2ccco2)nc1N
",2.70268,0.753857578878,3.8604067683157366
"O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCO
",1.8125,0.616036911157,2.3857509035375295
"Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
",2.61502,0.385525030938,2.1290912446099224
"Cc1ccccc1CCNC(=O)NC(=O)CCCl
",1.99222,0.8068566692679999,1.9636403490688377
"CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc(OC)ccc1C
",3.80012,0.520811791189,2.4387492588706223
"COc1ccc(C[NH2+][C@H](C)c2sccc2C)c(OC(F)F)c1
",3.49112,0.8254585033140001,3.6744092780430635
"C[C@@H](Cc1ccccn1)N(C)C(=O)[C@@H]1ON=C(c2ccc(F)cc2)[C@H]1C
",3.0493,0.818830865247,3.6472851571190255
"O=C(CCC(=O)c1ccc(F)cc1)OCc1cc2c(cc1Br)OCCO2
",4.0657,0.499090137749,2.219399343933516
"COc1ccccc1[C@@H](C#N)NS(=O)(=O)c1c(C)nn(C(C)C)c1C
",2.63262,0.849035157743,3.100756832928377
"C[C@@H]1CN(C(=O)c2cc(C(C)(C)C)nn2C)c2cc(F)ccc2C(=O)N1
",2.6354,0.849297466353,3.2331125603830198
"COCc1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
",5.2276,0.623219844947,2.0168949901781015
"C[C@H](NC(=O)COc1ccccc1C(N)=O)c1ccc2ccccc2c1
",3.1949,0.7070249170209999,2.28985231090277
"C[C@@H](NC(=O)c1ccoc1)C(=O)NNC(=O)Cc1ccc2ccccc2c1
",1.9412,0.605114610475,2.6533277340560826
"CCCN(Cc1ccc(C#N)cc1)C(=O)Nc1cccnc1C
",3.7058,0.8896311076369999,2.167280838062592
"Nc1cc(F)c(F)cc1C(=O)O[C@@H]1CCOC2(CCC2)C1
",2.8055,0.668999483583,3.5579468444990043
"Cc1cc(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2ncon2)no1
",2.93052,0.7531770019490001,3.1066309557813048
"COCO[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C[C@]4(OC)C[C@@H](O)C=C4[C@]31O)C2(C)C
",1.6447,0.608510084833,5.319814044720122
"C[C@H]1C[C@@H](Sc2cc3c(cc2Cl)OCCO3)C(=O)O1
",2.9073,0.7792810622390001,3.450260424418408
"Cn1nc(C(=O)Nc2ccccc2)cc1C(=O)Nc1ccccc1
",2.9247,0.769016918418,1.7827491919498843
"COC1CCN(C(=O)c2ccc(N)c(C)c2)CC1
",1.82822,0.817822677219,1.975924656761148
"O=C1N=C([O-])N(c2ccc(Cl)cc2)C(=O)[C@@H]1C(=O)NC1CCCCC1
",0.9946,0.821412949719,3.2382365048982
"CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(C)cc1Br
",5.23474,0.583393332848,2.4907616541457127
"Cc1cc([N+](=O)[O-])ccc1NC[C@@H]1CN2CCC[C@@H]2CO1
",2.1783200000000003,0.682158146495,3.156456126967087
"O=C1CCCC[C@@]1(C(=O)c1cc2ccccc2oc1=O)c1ccccn1
",3.4518,0.403151559546,3.159304252690712
"COc1ccc(CC(=O)N2CCC(c3cc4[nH+]cccc4[nH]3)CC2)cc1C
",3.24772,0.760072496689,3.172868565388318
"COc1ccc(SCCC(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
",4.8984,0.438747750817,2.267616020422325
"COCCc1nc(C)c([C@@H](C)[NH2+]Cc2sccc2C)s1
",2.83494,0.847817540416,4.02746144872838
"COc1ccccc1[C@H]1CCCN1C(=O)c1cnc(C)cn1
",2.7709200000000003,0.8688559206090001,2.555276977556666
"CCS(=O)(=O)N[C@H](C)c1ccccc1Cl
",2.3403,0.888858321054,2.4176623435694293
"Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])cc1S(=O)(=O)N1CCCCC1
",0.91422,0.768793652606,2.8856622635266103
"COC(=O)Cn1cc(C[NH2+][C@@H]2CCC(C)(C)C[C@H]2C)nn1
",0.7293,0.826687518831,4.412083925375574
"Oc1ccc(Cl)cc1CNc1ccccc1
",3.6577,0.825582404412,1.6180441275222428
"Clc1ccc(Cl)c2c1OCC[C@@H]2[NH2+]CCCCn1cnnc1
",2.4523,0.820389505625,4.204571380029192
"O=C(C[C@@H]1C(=O)NCC[NH+]1CC(c1ccccc1)c1ccccc1)NC1CCC(O)CC1
",1.0116,0.530281046992,3.9372234300722937
"OC1(Cc2cc(-c3ccccc3)no2)CC[NH+](CCCC2CCCC2)CC1
",3.2643,0.77457902538,3.49816673106879
"O=C(Cn1nc2ccccn2c1=O)Oc1ccccc1F
",1.2407,0.543165356264,2.228958235816785
"Cc1nc(C(C)(C)C)sc1C(=O)N1CCC(c2nncn2C)CC1
",2.89732,0.830930159865,2.6951740627312764
"CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)cc2)nc2ccccc21
",3.3943,0.389177809319,2.1663854146195867
"Cc1nc(C)n(CCCNC(=O)c2sc(C(C)C)nc2C)n1
",2.60336,0.827795791709,2.579577972571373
"OCC[C@@H](O)c1ccc2c(c1)OCO2
",0.8311,0.7633489447570001,2.5937517335345746
"Cc1nnc([C@H]2CCCN(C(=O)NCc3ccccc3)C2)s1
",2.93572,0.938418637374,2.583461524259961
"Cc1cccc(Cl)c1NC(=O)c1oc2c(c1C)C(=O)CCC2
",4.32114,0.8596222489569999,2.3238365980442595
"CC[C@H]1CN(Cc2cn(C)nc2-c2ccncc2)C[C@H](C)O1
",2.4814,0.8690979888150001,3.286847292293104
"Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)c2ccc(F)cc2F)C3)n1
",3.91124,0.68116787769,3.1012468838773293
"O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)N1CCc2ccccc21
",2.699,0.676072721464,2.4378580154999394
"NC(=O)COc1ccc2ccccc2c1C[NH2+]C1CCCCCCC1
",2.8802,0.841437913402,2.9504128800122587
"Cc1nc(-c2ccc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cc2)no1
",3.07342,0.6728653157960001,2.118494393254311
"CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2cc(Cl)cc3c2OCOC3)C1=O
",1.0616,0.766838099872,3.3264974509087115
"CC[NH2+]Cc1c(Cl)cccc1N(C)Cc1ccc(C)cc1
",3.36812,0.850596487256,2.867029800353944
"Cc1c(Cl)cccc1NCC(=O)NC1CC1
",2.33892,0.8465374740549999,1.8498502236000824
"Cc1cccc(NC(=O)Cc2nc(-c3ccc(F)cc3F)cs2)c1
",4.57792,0.719537690102,2.0363676456189768
"C[C@@H]1C[C@@H](NC(=O)CNC(=O)CC(C)(C)C)CC[NH+]1Cc1ccccc1
",1.291,0.724048782684,4.1583529389946845
"Cc1csc(CO[C@@H]2CC[NH2+]C2)n1
",0.30382,0.778039104604,4.526444440361383
"CCCN(CCC)C(=O)[C@@H](C)n1nc(Br)c(Br)c1Br
",4.3802,0.605955082316,3.4424104759823377
"CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Cc1csc(-c2ccccn2)n1
",3.651,0.459978649633,2.3529117993492794
"CN(C)[C@H](C(=O)Nc1cc(CC(C)(C)C)nn1C)c1c(F)cccc1F
",3.5283,0.8625134985519999,3.2191586473395404
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCCN1CCOCC1
",1.54692,0.901834844356,2.774325509060404
"O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
",2.2573,0.725182368971,2.209761794975954
"CC(C)CCO[C@H]1CCCC[C@@H]1NC(=O)c1cccc2c1O[C@H](C)C(=O)N2
",3.5097,0.780655004698,3.533390605701032
"CCC[NH2+][C@H](c1cccnc1)c1ccc(F)cc1F
",2.4226,0.8817177188950001,3.6150161170079786
"Cc1cccc(N2C(=O)/C(=C/Nc3cccc(O)c3)c3ccccc3C2=O)n1
",3.73562,0.525864714286,2.3654592754318937
"COC[C@H](C)NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1
",2.8267,0.842916393927,2.7128722408020782
"CC(=O)/C(=C1\CCCCCN1)S(=O)(=O)c1ccccc1Cl
",3.0779,0.8560549996150001,2.8630852649945044
"CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",1.4904,0.596404082959,2.7724998523549704
"C[C@@H](CNC(=O)N1CCC[C@H](CCO)C1)N1CCN(c2ccccc2)CC1
",2.0011,0.803745463114,2.95490095358004
"Cc1cc(O)cc(C)c1NC(=O)c1ccccn1
",2.65634,0.7927578224449999,1.9545461952226832
"O=C(NCc1csc(CCc2ccccc2)n1)N[C@@H]1CCCNC1=O
",2.0061,0.7422993128350001,2.7946472470327777
"CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OCC
",4.662,0.504480797135,2.6834255830851
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)NC2C[C@@H](C)O[C@H](C)C2)C1
",2.5632,0.8002032329690001,3.693966519793232
"O=C([C@H]1CCC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1
",2.3896,0.830298535225,2.57126459962038
"CCCN(C)S(=O)(=O)/N=C(\[O-])[C@@H](C)N1CCc2ccccc2C1
",0.7786,0.576629715212,3.5042560307063786
"CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCCn1ccnn1
",2.2785,0.571414944483,2.4915965037430645
"CC1(C)NC(=O)N(CC[NH+]2CCC(C(=O)N3CCCC3)CC2)C1=O
",-0.7659,0.692206233238,3.615630048536517
"COc1ccc(C(=O)/C=C/c2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1
",3.9,0.277383414642,2.203238714874459
"O=C([O-])CCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2
",3.5899,0.5291720316449999,3.7988785769105657
"CC[C@]1(C)C(=O)N(C2CC[NH2+]CC2)c2ccccc21
",1.4267,0.8655966326160001,4.114621245213106
"CC[C@H]1Oc2cc(F)ccc2[C@H]1[NH2+]C
",1.231,0.765111071528,4.2227798377891865
"Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2nnc(-c3ccccc3)o2)cc1
",3.43062,0.7691310471899999,3.4774419298584016
"C[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)COc1ccccc1
",3.0717,0.718266233275,3.0598581093589026
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1cnc(C)s1
",1.09302,0.895627938856,5.067423047120574
"CCC(=O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1
",2.1473,0.915749071304,1.997709067726284
"COCCS(=O)(=O)CCn1cc(C(=O)[O-])nn1
",-2.2972,0.575103101927,3.174352535017813
"C[C@@H]1CN(CCn2c(=O)oc3cccnc32)c2ccc(F)cc2O1
",2.4161,0.738474131971,3.1117546040063666
"Cc1nn2c(ncc3c(=O)n(N(C)C)ccc32)c1-c1ccc(Cl)cc1
",2.87062,0.551525111398,2.684160906506314
"Cc1cc(N2CCC([NH+](C)Cc3ccco3)CC2)nc(C)[nH+]1
",0.7892399999999999,0.923121328738,4.774252801732488
"O=C(C[NH+]1CCC(C(=O)[O-])CC1)NCc1ccc(Cl)cc1
",-0.999,0.769621432417,3.725904376625129
"CCN(Cc1cccc(C)n1)S(=O)(=O)CCCl
",1.78052,0.749825921314,2.533263571807112
"O=C1OCC[C@@H]1Sc1nc(Cc2cccs2)n[nH]1
",1.8646,0.8720372094750001,3.545216900394584
"CCc1ccc(Nc2ncnc3[nH]cnc23)cc1
",2.6589,0.734265737862,2.2943086045115084
"Cc1cccn2cc(CCNC(=O)C[C@H](O)c3cccc(F)c3)[nH+]c12
",1.98332,0.7230571910510001,3.746955173834897
"Cc1ccc(Oc2ccc(NC(=O)NC3CCC(O)CC3)cc2)cc1
",4.21232,0.749521437641,1.8982070054074125
"O=S(=O)(Cc1ccccc1)Nc1ccccc1Cl
",3.2819,0.918884349292,1.6419122585711
"Cn1cc(CN2CC[C@]3(CCC[NH+](Cc4ccc(F)cc4)C3)C2)cn1
",1.6302,0.920806941052,4.596725148720486
"CCc1cc(C[NH2+][C@@H](CCl)C(C)C)n(C)n1
",1.3093,0.761274102384,4.372680526589694
"Brc1ccnc(-c2ccc(Br)nc2)c1
",3.6686,0.7305197879979999,2.3956375087690613
"C[NH2+]C[C@@H]1CCCCN1Cc1c[nH+]cn1C1CC1
",0.1848,0.8157743572589999,4.863417017621333
"CC(C)[C@H](NC(=O)c1nn(-c2ccccc2)c(=O)c2ncccc12)C(=O)Nc1ccc(F)cc1
",3.3129,0.4520841923100001,2.7337197402654514
"C[NH+]1CCN(Cc2ccc(C(=O)NCc3nc4ccccc4s3)cc2)CC1
",1.5566,0.711684642199,2.9415142773200085
"O=C([O-])[C@@H](Cc1c(F)cccc1Cl)c1ccc(Cl)cc1
",3.2087,0.8563997992199999,2.8393083768003056
"CCc1ccc(N2C(=O)N=C([O-])/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)C2=O)cc1
",3.6046,0.428764156504,2.7928360826189635
"CCSCc1ccnc(NCc2ccc(C(=O)N(C)C)[nH]2)c1
",2.9767,0.8156274865049999,2.82097993286914
"COc1cccc2c(C)c(C(=O)N[C@@H](C)C(=O)N3CCOCC3)oc12
",1.72692,0.918771862996,2.7192529884146825
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NCC(C1CC1)C1CC1
",1.4333,0.7656509874490001,5.381442864817704
"CCOc1cccc(C[NH+](C)[C@@H]2CCN(c3ccccc3)C2=O)c1O
",1.6111,0.846661283083,3.757360839136261
"Cc1nn(C)c2nc(N[C@H](CO)CC(C)C)sc12
",2.15712,0.8749584841850001,3.2816977747762657
"CC[C@H](Cc1ccccc1)N(C)C(=O)N[C@H](C)c1nc(C2CCCC2)no1
",4.4509,0.7476822920049999,3.2532532935477647
"CC(=O)OC1CCN(Cc2cnc(-c3cccnc3)s2)CC1
",2.7326,0.807572721339,2.3695985975713723
"CCC([NH3+])(CC)C(=O)N(C)Cc1ccccn1
",0.8407,0.836257959569,3.1212194246499205
"COC(=O)c1ccc2oc(=O)c([C@H]3[NH+]=c4ccc(C(=O)[O-])cc4=[NH+]3)cc2c1
",-3.9441,0.356190954496,4.443689963931469
"CCCCn1cc2c3c(cccc31)CN(C(=O)NCC(=O)OCC)CC2
",3.0722,0.7986579149140001,2.4827606744948465
"O=C(Oc1cccc(Br)c1)[C@@H]1COCCO1
",1.7699,0.618536800982,2.785855225197457
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@](C)(O)c1ccsc1
",2.1194,0.715915194945,3.3081916042312294
"CCOC(=O)[C@@]1(N)CC[C@H](Sc2ccc(Cl)cc2)C1
",3.2452,0.8533519880320001,3.3767790988257627
"CC(C)c1ccc(CSc2nnc(S[C@H](C)C(=O)N(C)C)s2)cc1
",4.5226,0.630934972667,2.765889721063223
"C[NH2+][C@@H](C1CCOCC1)C1(N2CCOCC2)CCCC1
",0.6198,0.8370959530069999,4.128302308292542
"CCC(=O)NCC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",1.28568,0.8269639049070001,2.433571039284136
"CC[NH2+]C[C@H](CC)[C@@H](C)CC
",1.642,0.610151030103,4.718013320285729
"COc1ccc([C@@H](Cl)[C@H]2CCO[C@H]2C)cc1Br
",4.1626,0.7485852105320001,3.6347021835810733
"N/C(=[NH+]\NC(=O)c1ccncc1)c1cc2c(ccc3ccccc32)oc1=O
",0.4721,0.16518417945900002,2.9439792162758898
"C[C@@H](NC(=O)N1CCc2ccc(F)cc21)c1nc(C(C)(C)C)no1
",3.3395,0.8985976264759999,3.014585525259028
"O=C(NN[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1cccnc1
",0.6481,0.650451165195,2.588610676061025
"CC1(C)CSC[C@](O)(c2cnccn2)C1
",1.8273,0.7955826222560001,3.9178614644485514
"OC[C@@H]1CCCC[NH+]1Cc1nc(-c2cccc(Cl)c2)no1
",1.3197,0.904013589683,4.217335345125976
"Cc1ccc(S(=O)(=O)N2CCCSCC2)c(C)c1
",2.4310400000000003,0.83718890708,2.172121887530375
"CC(C)CS(=O)(=O)Cc1c(C(=O)[O-])oc2ccccc12
",1.3671,0.839894020275,2.8461747697504123
"CCOC(=O)N1CCC(NC(=O)CN2c3ccccc3C[C@@H]2C)CC1
",2.1747,0.911393600297,2.635142172751472
"CC(C)CCNC(=O)C(=O)Nc1cc(Br)c(=O)n(C)c1
",1.2486,0.816574388179,2.433107377394341
"CNC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
",1.972,0.553472707995,3.8895763484259933
"CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)ncn4CCc3ccccc3)ccc21
",3.9888,0.4550775178100001,2.3613853368960966
"O=C(NCCc1ccncc1)C1CN(c2nc3c(F)cccc3s2)C1
",2.6255,0.7610955061839999,2.3186358515612597
"CC#CC[C@@H]([NH2+]C)[C@@H]1C[NH+](C)CCN1C
",-2.2097,0.539433012199,6.411619185595731
"C[C@H](c1ccccc1)N1C[C@H](C(=O)NCC(=O)N2CCCC2)CC1=O
",1.3347,0.8866291186849999,2.818595508692057
"CC(=O)Nc1nc2c(s1)CN(C(=O)CCn1cnc3ccccc3c1=O)CC2
",1.7864,0.7290642818719999,2.4340808138934324
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
",4.25022,0.5432966536230001,2.505519411349857
"CC[C@H](C)[NH2+]CCNS(=O)(=O)c1ccc(C)s1
",0.69672,0.733249156454,3.960021826672959
"COc1ccccc1CN1CC[NH+](C(C)C)CC1
",0.8041,0.86388000896,3.243551172598249
"Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1
",3.59522,0.673904030578,2.834890808010256
"C[C@@H]1CN(C(=O)Nc2ccncc2)CC[C@@H]1c1ccccc1
",3.7391,0.890621765182,2.7841450944909045
"COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
",2.39424,0.495237514466,4.3376469299221965
"COCCOc1cccc(NC(=O)[C@@H]2CCN(c3ccc(C)cc3)C2=O)c1
",3.01182,0.596169136716,2.5333319298602786
"Cc1cc(I)cc(C)c1OCC(=O)NN=C1C(=O)NC(=O)NC1=O
",0.12504,0.461606771811,2.7547904371261147
"CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C1=S
",2.782,0.8166465014650001,2.544222971341922
"Cc1cc(=O)c(C(=O)Nc2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)nn1-c1ccccc1
",2.69392,0.412760057347,3.025202072824825
"Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)c1ccc2c(c1)OCO2
",5.32154,0.423262338947,2.1955054684750426
"Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCC[C@@H](C(N)=O)C3)cc12
",4.09882,0.624411410435,2.911942351414943
"O=C1CCC[C@H]1CCSc1n[nH]c(=O)n1C1CC1
",1.7577,0.831519431337,3.235086822703129
"F[N+]12CC[N+](CCl)(CC1)CC2
",0.728,0.24579170935,5.668908177819741
"CC(C)(C)NC(=O)COC(=O)c1cnccn1
",0.5481,0.791312515905,2.1468324681281814
"COc1ccc([C@@H]2[C@@H](/C=N/NC(N)=S)CSC3=NC(=O)S[C@H]32)cc1
",2.5947,0.470105824556,4.3316054616658395
"Cc1cc(C)n(CC(=O)NCCc2ccccc2)c(=O)c1C#N
",1.69572,0.92039582559,2.0541056383584504
"CN(CCCNC(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1)c1ccccc1
",0.8777,0.663612582777,3.7808643505146673
"CCCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1
",3.8851,0.8259104601639999,1.855779851512104
"CNC(=O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",1.0966,0.7839838370540001,2.500502207318513
"COc1ccccc1SCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",4.8277,0.584111004309,2.100659219193391
"COc1ccc(C(=O)Nc2cc(F)ccc2C)cc1S(=O)(=O)Nc1ccc(Br)cc1
",4.95832,0.4872249171720001,1.9655216694388395
"CCC[C@H](C)NC(=O)COc1cccc2ccccc12
",3.5234,0.8524274826970001,2.169843967525372
"COC[C@@H](O)C[NH2+][C@H]1CC(C)(C)OC1(C)C
",-0.0968,0.717366948227,4.868018564300831
"O=c1[nH+]c2n(c3c1CN(C1CCCCC1)CN3)C[C@@H](CBr)S2
",2.0493,0.6274632914630001,4.578999505029193
"CN(Cc1csc(Br)c1)c1cccc(F)c1C(=O)[O-]
",2.6496,0.8542632095730001,2.9088595944120907
"CNC(=O)c1cccc(NC(=O)NCc2cc(Cl)ccn2)n1
",1.8113,0.806036669691,2.289135764134647
"[NH3+][C@@H]1CCCO[C@H]1c1ccccc1F
",1.2877,0.729833795917,3.6651896306885945
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H]1C[C@@H](C)N(c2ccccc2)C1=O
",1.2312,0.802003864396,3.433381852988321
"O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCc2ccc(Cl)cc2C1
",2.389,0.612626290931,2.4602451690043767
"C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1cc2c([nH]c1=O)CCCC2
",2.667,0.8342989591910001,2.9414541820046414
"COc1cc(CN(C)C(=O)c2cc(C)oc2C)ccc1OCc1ccccc1
",4.75624,0.5678330016790001,2.03706226715536
"C[C@H]1CCCC[C@@]12NC(=O)N(Cc1cn3cc(Cl)ccc3n1)C2=O
",2.9884,0.8413575426950001,3.786584309046104
"COc1cc2cc(CNc3ccc(N4CCOCC4)cc3)c(=O)[nH]c2cc1OC
",2.994,0.6615234264509999,2.226224262180565
"CN(C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)c1ccccc1
",2.8616,0.7060398892849999,3.9774594531341267
"CCC[NH+]1CCN(c2ncc3c(n2)CC[NH+](CCc2ccccc2)C3)CC1
",-0.2248,0.765927535204,4.773949609680456
"O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccc(F)cc1F
",3.1789,0.489156743655,2.473613822620127
"Cc1ccc(C(=O)[C@@H]2CC(=O)N=C(N3CCCCC3)N2)cc1
",1.90812,0.852554740562,2.996672581952268
"C[C@H]([NH2+][C@@H](C)[C@H](O)Cc1ccccc1)c1ccc([S@](C)=O)cc1
",2.0405,0.8189796859530001,4.106529250131399
"CCC1CCC([C@H]2Cc3ccccc3[C@@H]2O)CC1
",4.1087,0.7985090200180001,3.0290478141836368
"CC[NH2+][C@@H]1[C@H](N2CC[NH+]([C@H](C)CC)CC2)CCC1(C)C
",0.1259,0.755592931618,5.8272617973700145
"N#C[C@@H](NC(=O)Cc1ccccc1Br)c1ccsc1
",3.4341800000000005,0.9112598642799998,2.87622380931567
"O[C@H]1CCC[NH+](CCCOCCc2ccccc2)C1
",0.6754,0.72273105331,4.0957706808286645
"COC(=O)C1(NC(=O)c2cccc(CN3CCCC3=O)c2)CCCCC1
",2.4147,0.8204705886750001,2.3237581796923514
"CC(C)c1cc(C(=O)N2CCC(c3[nH+]ccn3Cc3cscn3)CC2)n(C)n1
",2.6837,0.6595121342,3.6318908138934334
"Cc1noc(C)c1[C@H](C)NC(=O)c1cc2cc(Cl)ccc2o1
",4.18204,0.755342795009,2.8766869577404157
"CC1(C)CNc2ccc(O)cc21
",2.0953,0.576250188727,2.6532744285407053
"CCCc1sc(NC(=O)c2cccnc2)nc1-c1ccc(F)cc1
",4.549,0.708038721139,2.115315747133831
"C=CCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2
",3.9369,0.821427943241,2.253011644386003
"CC(=O)c1ccc(Oc2ccc(C(=O)N(C)CC(F)(F)F)cc2)cc1
",4.3158,0.722821097241,1.994182684140444
"O=C(N[C@@H]1CCSc2ccccc21)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",4.5455,0.766074950979,2.900729281966811
"Cc1cccc(CN(C)[C@]2(C[NH3+])CC[C@H](C)C2)n1
",1.62252,0.887345227579,3.9140445479114474
"COC(=O)c1sc2ccc([N+](=O)[O-])cc2c1NC(=O)[C@@](F)(OC)C(F)(F)F
",3.4091,0.343297482323,3.302477570135494
"Cc1cnc(NC(=O)[C@@H](C)NC(=O)c2cc3ccccc3o2)s1
",2.95472,0.763320978294,2.6449188202245537
"C[C@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1
",3.3367,0.8310430715970001,2.7794479463952
"O=C(CSc1nccs1)c1ccc(I)cc1
",3.7227,0.458993475725,2.2525952980908084
"C[C@H]1CCC[NH+](Cc2csc(NC(=O)CNC(=O)C3CCCCC3)n2)C1
",1.5929,0.7088626395469999,4.0143881498447325
"Cc1cccc(NC(=O)c2ccc(OCc3ccncc3)cc2)n1
",3.61632,0.760019843098,1.8583771995944147
"CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(C)s2)C1=O
",4.01582,0.555008788692,2.9201133404496886
"CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c[nH]c2ccccc12
",4.7365,0.613587839915,2.3118328039900184
"CCNC(=O)c1ccc(CNC(=O)c2ccc(C)nc2C)cc1
",2.37814,0.890891865485,1.8530053979738348
"COc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)cc1
",0.8615,0.798884785872,2.8870120428223616
"C[C@H]([NH2+]C[C@@H]1CC[C@H](C(N)=O)O1)c1ccc2c(c1)CCCC2
",1.2227,0.868940779989,4.248881147377123
"CC(C)C/N=C1/CC(C)(C)CC([O-])=C1C(=S)Nc1ccccc1
",3.9573,0.821544897744,3.271139772973833
"O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)OCOC2
",1.3695,0.562510389872,2.6348893844392425
"CN(Cc1c(-c2ccccc2)nn(C)c1Cl)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",3.138,0.787184744409,3.4371943781630647
"O[C@H](CNc1nc(-c2cccnc2)nc2c1C[NH2+]C2)c1ccccc1Cl
",1.9145,0.643863870328,3.654387621111765
"CCO[C@@H](C[C@@H](OC)c1ccccc1)n1nnc2ccccc21
",3.7442,0.6473778862139999,3.1560954942045023
"CC(C)NC(=O)C[C@H](C)NC(=O)N(C)[C@@H]1CCc2ccccc2C1
",2.4885,0.8697914651090001,3.0665111846508086
"CN1CCO[C@H](C(=O)Nc2ccc3nc(C(C)(C)C)sc3c2)C1
",2.8629,0.91116771195,3.0047332285085773
"COc1cccc(/N=c2/cc(C)[nH]c3ccccc23)c1
",3.71732,0.731033891342,2.316385291412658
"C[C@@H]1CN(c2cc(Cl)c(Cl)cc2[N+](=O)[O-])CC[NH2+]1
",1.6735,0.671176266533,3.926985058920693
"CC[C@H](C)NC(=O)[C@@H](C)S(=O)(=O)Cc1coc(-c2ccccc2)n1
",2.5596,0.8270397646170001,3.094297897937522
"CCOc1cc(CC[NH3+])ccc1OC[C@H]1C[C@H]2CC[C@@H]1C2
",2.6847,0.835452365942,4.366028498314
"CC(C)=CCC[C@H](C)CC(=O)c1nccs1
",4.0984,0.529884005415,3.2348438539599984
"C[C@H](O)C[NH2+][C@@H]1CSCC(C)(C)C1
",0.4623,0.715259248935,5.407822586214072
"Cc1sc2ncn(CCC(=O)NCCC34CC5CC(CC(C5)C3)C4)c(=O)c2c1C
",4.18764,0.741996493777,3.799124037812248
"COCc1c(C(=O)Nc2c(C)cccc2C)oc2ccccc12
",4.44834,0.741009370378,2.0369033232696907
"CC(C)[C@H](CC(=O)NCC(C)(C)[NH+](C)C)c1ccccc1
",1.8556,0.79488645373,3.5605238891537265
"COc1ccc2c(c1)=C(CCN1C[C@@H](C(=O)N3CCc4ccccc43)CC1=O)C[NH+]=2
",-0.6124,0.753604278637,3.723581878193357
"C/C=C(/C)C(=O)O[C@H]([C@@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O
",2.4839,0.452673527288,3.706145776065247
"C[C@@H]1Oc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2NC1=O
",1.6407,0.8116561118950001,2.6371768060367327
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1c(=O)oc2ccccc21
",2.3584,0.7687183601279999,2.7739737246241845
"CC(C)Cn1cc[nH+]c(N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)c1=O
",1.408,0.8080257071220001,4.104779651804892
"CCOc1ccc([C@@H](C)N(C)C(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)cc1
",3.7969,0.7382186353229999,2.8687618263455086
"C[NH+]1CCCC[C@H]1CN1CCN(Cc2cc(-c3ccccc3)[nH]n2)CC1
",1.2615,0.8592034302670001,3.9977550229716052
"CCN1C[C@@H](C(=O)Nc2cc(C(=O)OC)ccc2Cl)CC1=O
",1.9335,0.863657319138,2.4512841204138063
"Cc1cc(Cl)ccc1Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
",4.7023199999999985,0.461404475381,2.12806524829942
"C[C@H]1CN(S(=O)(=O)N2CCO[C@H](CC(=O)[O-])C2)C[C@H](C)O1
",-1.8188,0.641909862682,3.984092677250644
"C[C@H](NC(=O)N1CCC[C@@H](C)CC1)c1nc(-c2cccc(F)c2)no1
",3.7683,0.891098342992,2.9523103515956346
"Cc1cc(C)c(CNC(=O)N(C)C2CCOCC2)c(C)c1
",2.93226,0.921381603283,2.366590835286281
"CCOc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1Cl
",3.9415,0.8839573124879999,2.8320181491568697
"CCc1nn(C)cc1C(=O)N1CCSC[C@H]1c1ccc(C)o1
",2.81422,0.867029898166,3.411807817684279
"C[C@@H](Sc1nc2ccccc2o1)C(=O)c1ccc(Br)cc1
",4.9538,0.465743208128,2.4882620759669134
"CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)N[C@@H]1CCC(C)(C)c2ccccc21
",2.6823,0.8456828078499999,4.1078209844074305
"Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)c1
",2.69004,0.943876827929,2.4548239089819504
"CCS(=O)(=O)c1ncc(Cl)c(-c2nnc(-c3ccc(C)cc3)o2)n1
",2.94902,0.6498411698569999,2.536179761510109
"Oc1ccc(O)c(Br)c1Br
",2.6228,0.7075890220029999,2.5327711418234418
"CCN(Cc1ccccn1)S(=O)(=O)c1cnn(C(C)C)c1
",2.0698,0.8226016804240001,2.4727216045170497
"CN(C(=O)C1CC1)c1ccccc1C(=O)NC[C@](C)(O)c1ccco1
",2.2899,0.845184674118,3.088177049570918
"O=C(Cc1csc(Nc2ccccc2)n1)Nc1ccc2c(c1)OCCO2
",3.8391,0.694342298462,2.0789633555975264
"Cc1ccc2c(c1C)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21
",5.8924400000000015,0.6211458685360001,3.3487558726518483
"CCN(C(=O)c1ccc(Cl)cc1O)[C@H]1CC([O-])=NC1=O
",0.5654,0.898730914432,3.6190111740031052
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)NCc1nnc3n1CCC3)C2
",2.2383,0.900030469938,4.349457711288299
"CC(=O)c1cccc(S(=O)(=O)N2CCOc3ccccc3C2)c1
",2.4725,0.810081254505,2.0029014297785683
"O=C(C[C@@H]1CC[NH2+]C1)N1CCN2C(=O)NC[C@H]2C1
",-1.8042,0.646890722047,4.512098701757601
"C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O
",4.0016,0.687776775189,4.1588784307386115
"O=C(N[C@@H](c1ccc(Cl)cc1)c1ncon1)N(CC1CC1)CC1CC1
",3.644,0.796244252093,3.2206706667926435
"N#C/C(=C\c1cccs1)C(=O)NCc1cccs1
",3.03298,0.680321421085,2.4273497455185407
"O=C1O[C@H](c2c([O-])[nH]c(=O)n(-c3cccc(F)c3)c2=O)c2ccccc21
",0.9983,0.702067991426,3.2906710219214816
"CCC(=O)N1CCC[C@@H]1[C@@H]1CCC[NH+]1[C@@H](C)c1nc(C2CC2)no1
",1.4563,0.894795241281,4.803948285106858
"CCC[C@H](C)N1C[C@@H](C(=O)Nc2cn(C)nc2-c2ccccc2)CC1=O
",3.0627,0.8566490795389999,3.08861887692587
"C[C@@H]1CCC[C@@H](NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2Cc2ccc(F)cc2)[C@@H]1C
",4.5310000000000015,0.592330436266,3.6755169638113485
"CCn1c(C(=O)NC[C@H]2CCCO2)cc2cc(S(=O)(=O)N(C)C)ccc21
",1.8203,0.835884517166,2.8219960219214797
"Cn1c2nc(S[C@@H](c3ccccc3)[C@H](O)c3ccccc3)nc-2c([O-])n(C)c1=O
",2.2592,0.511106070737,3.629586471208112
"CCN(Cc1nc(C)c(C)s1)[C@H]1CCC[NH2+]C1
",1.30764,0.8884542948540001,4.264556191221454
"CC(C)Cn1cc(NC(=O)Nc2ccc3c(c2)C(=O)CCC3)cn1
",3.7021,0.8741503855230001,2.3390547496913765
"CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1
",3.8304,0.7867401462070001,2.955264521379769
"CN(C[C@@H](O)C1CC1)C(=O)CNC(=O)c1ccccc1Cl
",1.2991,0.841308787786,2.6543466913515275
"CCOc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)c1
",4.2128,0.574994027746,2.1877042714649804
"CC[C@H](CCO)CNC(=O)C[C@H]1CCCO1
",1.0803,0.6957006625650001,3.0956332895755576
"CCN(C(=O)CCCO)[C@@H](C)COC
",0.6423,0.672425615305,2.812296338524177
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c2cccs2)cc1
",4.5392,0.282145046596,2.0938278599399194
"CCN(Cc1nccn1C)C(=O)c1ccc(N(C)C[C@@H]2CCC[NH+]2C)[nH+]c1
",0.0098,0.766189341398,5.057368549344599
"O=C(Cc1cccc(C(F)(F)F)c1)Nc1ncccn1
",2.6766,0.936860657563,1.9942160701167142
"C#CCNC(=O)Cn1c(C)cc2ccccc21
",1.69912,0.8003706703039999,2.205608889532863
"CC[C@@H]([NH2+][C@H]1CCO[C@@H]1C)c1cc(C)ccc1OC
",2.19552,0.8871802304359999,4.3026283799931315
"CC(C)c1nc(C(=O)NC[C@@H]2C[C@H]3CC[C@@H]2C3)n[nH]1
",2.0941,0.876126180064,4.418792207282767
"Oc1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1C[NH+]1CCCCC1
",3.1865,0.6927524612999999,3.701244666178837
"CCCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12
",4.09,0.538594520935,2.38393424586169
"CC(C)=CC(=O)NC[C@H]1CCC[NH+](Cc2ccc(C)c(C)c2)C1
",2.18074,0.8049777473299999,4.2376475679702885
"CCn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O
",4.2982,0.462676096413,2.4389599576432928
"Cc1nc(C)c(-c2nnc(/N=C(\[O-])c3ccc(=O)[nH]c3)o2)s1
",0.93684,0.575162613843,3.4746010246805525
"Cc1ccc(NC(=O)NCCc2nc3cccnc3n2Cc2ccccc2)c(Cl)c1
",4.8056199999999984,0.450255115364,2.148314351040577
"C[C@H]1COC[C@@H](C)N1Cc1ccc([N+](=O)[O-])o1
",1.797,0.599053292153,3.5192069770825105
"Cc1ccc2ncc(C(=O)N(c3cccc([N+](=O)[O-])c3)C3CCCC3)n2c1
",4.14032,0.494844152139,2.641989897901958
"CC1(C)C[C@H]2C[C@](C)(C[NH+]2CN2C(=O)/C(=N\NC(=O)CO/N=C/c3ccccc3)c3ccccc32)C1
",2.3452,0.463845354775,5.152843016985555
"CCC(=O)OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
",2.0962,0.516108982504,2.136787652262408
"CC[C@@H](C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc5c4CCCC5)CC3)ccc21
",4.3205,0.526472974675,3.0220829798625313
"COc1ccc(C[NH+]2CCN([C@H](C)C(=O)N3CCCCC3)CC2)cc1OC
",0.8053,0.811036296825,3.5819748869032346
"O=[N+]([O-])c1ccc(Sc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)nc1
",4.1835,0.45122611208,2.9754771340232016
"O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cccc(F)c1
",2.6905,0.910103644509,2.524660983962079
"COc1ccc([C@@H]2CCCN2C(=O)Cc2ccc3c(c2)C[C@@H](C)O3)cc1OC
",3.9334,0.7607588156790001,2.921704281966811
"CNC(=O)C[NH+]1CCCN(CC2CCCCC2)CC1
",-0.0967,0.7701574675339999,4.012124322136184
"Cc1ccc(C)c(NS(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2C)c1
",3.95708,0.6013031063600001,2.7196509032350993
"O=[N+]([O-])c1cccc([C@@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c1
",1.9156,0.35356967927199995,3.4292890521669013
"CC(C)[NH2+]Cc1ccc(N(C)C2CCCCC2)cc1
",2.9273,0.856049435044,3.0239822768578506
"Cc1c(Cl)nc([C@H]2CN(C)CCO2)nc1Cl
",2.09492,0.729262103233,3.3757221756383204
"Cc1cc([C@H]2[C@H]([NH3+])CCC(=O)N2C(C)(C)C)ccc1Br
",2.83002,0.833893038714,3.9291040058450784
"O=C(CNC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)N1CCCCC1
",1.675,0.670520011843,2.257960661962125
"O=C(COc1ccc(C(F)(F)F)cc1)N=c1[nH]c2ccccc2[nH]1
",3.0211,0.763965858909,2.5265418537637743
"Cc1cc(NCCCN2C(=O)NC3(CCCC3)C2=O)nc(C)[nH+]1
",1.17914,0.637931344508,3.808813731467157
"[O-]c1ccc(C[NH+]2CCCCC2)c2cccnc12
",0.8772,0.8619805752390001,4.222403814961436
"O=C(NCc1ccc(F)cc1)C(=O)Nc1cccc(Cn2cccn2)c1
",2.3254,0.693076235372,2.008931643309813
"N#Cc1cc(S(=O)(=O)N2CCC[C@H](c3ncc[nH]3)C2)ccc1F
",1.98878,0.934124087949,3.025999056910944
"O=C(/C=C/c1ccc(Br)s1)N1CCN(Cc2ccccc2)CC1
",3.8682,0.715517302245,2.105880760344672
"COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c1
",2.83154,0.7803305243800001,1.985526577222636
"CC(C)CC[NH+]1CCC(CNC(=O)Nc2ccc3c(c2)OCCCO3)CC1
",2.3104,0.714993482102,3.3696738908321056
"Cc1ccc2nc([C@H]3CCCN(C(=O)CSCc4ccncc4)C3)[nH]c2c1
",3.90572,0.7049481921340001,2.8476894027671165
"Cn1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1CCS(=O)(=O)C2
",0.9925,0.7728873160549999,2.587895799894701
"COC(=O)[C@@H](NC(=O)C1CC1)c1ccc(C)cc1
",1.73532,0.830682381881,2.266819909784114
"C=CCSC1=NC(=O)[C@H]2C(=N1)N=C1CCCC([O-])=C1[C@H]2c1ccc(C)o1
",2.75462,0.7630999339,4.8161963411129225
"c1cnc([C@H]2CCCN(Cc3ccc4c(c3)OCO4)C2)cn1
",2.5849,0.869027898727,2.7537313232110097
"CCC(CC)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N
",2.36422,0.600441769391,2.200078715281526
"Cn1cc(CNC(=O)[C@H]2CCC[NH+]2Cc2ccc(F)cc2)cn1
",0.4229,0.857771920995,4.109034237550709
"CCOC[C@H]1CCN(C(=O)c2cccc(C)c2C)C1
",2.8020400000000003,0.8285358782410001,2.438539242310348
"CC1CC[NH+]([C@H](C)CNC(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1
",0.2764,0.763734317557,4.214531534460116
"CC(C)(C)OC(=O)N1CCCN(C(=O)c2cccc(-c3ccoc3)c2)CC1
",4.0296,0.771832031028,2.2118925610283053
"O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ccc2c(c1)OC1(CCCC1)O2
",3.926,0.648457960405,2.9665994812799266
"COc1cc2c(cc1OC)CN(C(=O)Cn1nnc(-c3ccsc3)n1)CC2
",2.0037,0.671547548954,2.4996703405362464
"C[C@H]1CCCC[NH+]1Cc1cc(=O)oc2ccc(O)cc12
",1.4559,0.8233249999,4.2765800428170415
"CC(C)OCC[C@@H]1CCCC[NH+]1Cc1cccc(O)c1
",2.1447,0.838785275027,4.363750083302873
"CC(C)C(=O)NCc1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1
",3.0863,0.6933859792329999,1.982853492202393
"CCc1ccc(NC(=O)C2CCN(C(=O)c3ccc4c(c3)nnn4C3CCCC3)CC2)cc1
",4.5997,0.594920495029,2.3030540261673504
"Cc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(F)c(F)c4)c3C2=O)cc1C
",4.42456,0.432635571831,2.5224441329405014
"C[C@H](NC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C[NH+](C)C
",1.0095,0.6795370133759999,3.879188121409784
"CCCCCNC(=O)C1CC[NH+](CC=C(C)C)CC1
",1.5539,0.537392626812,3.624564473277783
"COC[C@H](NC(=O)c1csc(C#CCCO)c1)C(C)C
",1.8828,0.792878659217,3.2908390061709363
"CCCn1cncc1-c1ncc2c(n1)CCC[C@H]2[NH2+]CC
",1.7108,0.917151239952,4.098815291603735
"Cc1cc([C@H](C)NC(=O)NCCC(=O)NC2CCCCC2)c(C)s1
",3.56414,0.7154604689030001,2.702209812911674
"CCOc1ccc(F)c(C(=O)N(CC(F)(F)F)C2CCCC2)c1F
",4.3106,0.709425598719,2.5078197862385387
"C[C@H]1CCCC[C@H]1NC(=O)CSc1nnnn1-c1ccccc1
",2.4493,0.851766332785,2.7823692025856754
"COc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)cn1
",1.8472,0.888477083399,2.19835099386294
"COCCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
",0.2276,0.577105971002,2.202809654145714
"CCC(=O)N(CC(F)(F)F)C1CCOCC1
",1.9663,0.757269120006,2.57139284028572
"C[C@H]1CCCN(S(=O)(=O)c2ccc(CNc3cncc(-n4cccn4)n3)cc2)C1
",2.695,0.666209690846,2.943485025407618
"C/C(=C/c1ccccc1C)[N+](=O)[O-]
",2.63252,0.512753385476,2.2688977719868486
"N#Cc1cccc(NCc2nc(-c3cccs3)no2)c1
",3.28188,0.7809723737630001,2.25679350073694
"C[C@H](O)[C@H]1CCC[NH+](C[C@H](O)COc2ccc3ccccc3c2)C1
",1.2552,0.7560633981039999,4.308918361833201
"COc1ccc(-n2nnc(C(=O)OCc3cccc(Cl)c3)c2C)cc1
",3.59472,0.6363338538759999,2.0171175417021026
"CCN1CC[NH+](C[C@@H](C)CNC(=O)N2CCc3ccc(Cl)cc32)CC1
",1.2686,0.834146782678,3.9775072865109533
"C[NH+](CC1CCCC1)C[C@@H](O)COc1ccccc1F
",1.2703,0.798744247022,3.8260650630599584
"C[C@H](Cc1ccccc1)C(=O)NCc1cn(-c2ccccc2)nn1
",2.7623,0.755312365352,2.465999830953333
"COc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)cc1
",0.92386,0.7643740771690001,2.8843690458162694
"CC(C)[C@H](C#N)N1CCN(C(=O)[C@H]2CSCN2C(=O)C(C)(C)C)CC1
",1.62638,0.7658310597840001,3.6038932949503657
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](N(C)C[C@@H]2CC[NH+](C)C2)C1
",-1.7972,0.575214313457,5.896268135719707
"Nc1cccc2oc(C[S@](=O)c3ccccc3Cl)nc12
",3.3712,0.738778575718,3.203566234731848
"Cn1cc(C[NH2+]C[C@H]2CCCO[C@@H]2C(C)(C)C)c(-c2ccccc2)n1
",2.9918,0.898428967532,4.019903417684473
"COc1ccc(OC)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1
",4.1052,0.5622958957940001,2.013847119166892
"COC(=O)c1cnc(C)n1C
",0.51512,0.564626760192,2.4358512646791937
"O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1ccccc1
",2.1865,0.8270598003149999,3.1917943631039165
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(=O)NC[C@@H](C)CCO
",1.56234,0.699376434608,2.7073757117782744
"CCCCN1C(=O)C(=O)C2=C(c3ccc(C)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213
",1.68282,0.516458473843,4.245411338301754
"CC[NH2+]CCOc1ccccc1CC
",1.2111,0.6849951818340001,3.0732855856921386
"Cc1cc(C(=O)Nc2cccc(-c3c[nH+]c4n3CCC4)c2)no1
",2.46412,0.8068519408570001,3.2293804159129826
"O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)/[NH+]=C1\C=CC2=NC([O-])=NC2=C1
",1.3526,0.448028449894,3.658364603090428
"O=c1nc2nc(NCc3cc(F)ccc3F)ncc2c([O-])n1C1CCCC1
",2.2655,0.756354183982,2.9659593284713885
"O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCC[NH+]1CC1CC1
",2.2697,0.8512317186,3.9511360925534986
"CC(C)[C@@H](C)CC(=O)NC[C@H]1CCCN(c2ncccn2)C1
",2.4914,0.8761144828499999,3.0726632086348253
"COc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4C)ccc32)c1
",4.441,0.481161511615,2.7839873689273507
"O=C(N[C@H](c1nccs1)C1CC1)N1CCC[C@H]1COc1ccccc1
",3.8472,0.827344708432,3.1566949966630875
"O=C(NC1CCCC1)N1C[C@H]2C[NH+](Cc3cccnc3)C[C@@]2(C(=O)[O-])C1
",-1.1996,0.746097073573,4.707443631302379
"Cc1ccccc1C(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1
",1.16382,0.883728599674,2.8776637080801795
"CC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(C(C)(C)C)CC3)ccc21
",2.3601,0.870952803039,3.992680637306096
"COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1Br
",3.9243,0.329642163474,2.2251251095122946
"Cc1nc2n(n1)C[C@@H]([NH2+]Cc1ccn(-c3ccccc3)n1)CC2
",0.85062,0.789111172655,3.945537640273283
"COCCn1ccc2ccc(NC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc21
",2.6922,0.750737680277,3.256760423376484
"CC(C)OC(=O)[C@H](C)CNC(=O)[C@@H]1CCC[C@H](C)C1
",2.5166,0.779132555765,3.2111962618338232
"O=C(C[NH+]1CCC[C@H]1c1cccs1)N(CC(F)(F)F)c1ccc(Cl)cc1
",3.7168,0.7854647291419999,4.294745958063912
"CC(C)C[C@H](NC(=O)N(C)[C@H](C)c1ccccn1)c1ccc(Cl)cc1
",5.2248,0.739170714633,2.997438525320256
"COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
",4.2032,0.607479968947,3.5017322461645213
"CC(C)[C@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccccn1
",2.4452,0.771813517898,2.847881350022498
"CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(S(N)(=O)=O)cc1
",0.248,0.612818845677,3.496329426802334
"CCCC(=O)N1CC[NH+](Cc2nnnn2-c2ccc(OCC)cc2)CC1
",0.0882,0.778566269354,3.322111951002122
"Clc1ccccc1[C@H](CNCc1nnnn1C1CC1)[NH+]1CCCC1
",1.171,0.798952862378,4.111381808975311
"CCc1nn(C)cc1CNC(=O)[C@H](Cc1ccccc1)n1nnnc1C
",1.37762,0.700253239745,3.062830689281148
"COc1ccccc1OCCC(=O)Nc1ccc(C(N)=O)cc1
",2.2017,0.82179821147,1.6471979978259041
"Cc1ccsc1CNC(=O)C[NH+](C)Cc1ncnn1C
",-0.48388,0.7855661716560001,4.091099360816291
"Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3Cl)CC2=O)c(C)c1
",3.94844,0.88650434108,2.333278010385841
"CC(C)C[C@@H](C)NC(=O)[C@@H](C[NH3+])CC(C)C
",1.4414,0.6886489166399999,3.7332679612453497
"Cc1nc2ccccc2c(C)c1CC(=O)NC[C@@H](Cc1ccccc1)[NH+](C)C
",2.26614,0.665896313666,3.2758420664096737
"O=S1(=O)CC[C@@H](CF)[C@@]12CC[NH2+]C2
",-0.9035,0.636144784807,6.309145327463101
"[NH3+][C@@H]1CCC[C@@H]1CCSc1ncn[nH]1
",0.6975,0.735929043757,4.39292464945032
"C[C@@H](CCCO)NC(=O)NC[C@@H]1COc2ccccc2O1
",1.2866,0.746794785146,2.9630853577363183
"CCCOc1ccc(C(=O)CC[NH+]2CC3CCC(CC3)C2)cc1
",2.7531,0.780017368672,3.961685390874997
"CCc1nc(CCNC(=O)N[C@@H]2CC=CCC2)sc1C
",2.9643200000000003,0.812228394258,3.1716399189423754
"O=C(COc1ccc2ncccc2c1)NCC1CCCCC1
",3.3101,0.904825071931,1.9269908128080573
"CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCC(N)=O)o3)cc2)CC1
",1.7346,0.7441156683750001,2.284844874079045
"C[C@H]([C@@H]1Cc2ccccc2O1)N(C)C(=O)C[C@H](O)c1ccccc1
",2.9607,0.910583747466,3.370370846281224
"COc1ccc(Cl)cc1Nc1nnc(-c2ccncc2)s1
",4.0057,0.759472028229,2.1151919180362047
"CO[C@H](CNc1ccccc1[N+](=O)[O-])c1ccccc1
",3.3944,0.633532164552,2.4303362752176785
"Cc1cc(N)n(-c2cc(Nc3ccc4c(c3)nc(C3CC3)n4C)ncn2)[nH+]1
",2.47972,0.580972625493,3.453664023776083
"Cn1c2ccccc2c2cnn(CC(=O)NCCC3=CCCCC3)c(=O)c21
",2.8949,0.702184808116,2.5177502221930532
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CC[C@H](COCc2ccccc2)C1
",3.6735,0.75525062701,3.210703674320256
"O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1F
",3.8905,0.742630107284,1.944584895648296
"CCCSC1=NC(=O)C[C@@H](c2ccc(Cl)cc2Cl)[C@H]1C#N
",4.68878,0.765896854192,3.5476494426169545
"Cc1cc(NC(=O)N2CCN(S(C)(=O)=O)CC2)n(Cc2ccccc2)n1
",1.34892,0.880734838873,2.220268688620667
"COc1cccc(N2C[C@H](C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)c1
",3.3306,0.692201062589,2.7505498514448323
"CC1(C)CC[C@H](CNC(=O)Cn2cc(C3CC3)nn2)c2ccccc21
",3.1269,0.8989991575990001,3.16092743819026
"CCc1nn(C)cc1NC(=O)NCc1ccccc1C[NH+]1CCC[C@@H](C)C1
",2.119,0.732121684094,4.2263753714698415
"CCCc1cc(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)n(C)n1
",2.9208,0.859682378485,3.112483576609748
"CCOC(=O)[C@@H]1CCCN(C(=O)c2cccnc2Sc2ccc(Br)cc2)C1
",4.4106,0.606276738242,2.6753575042858504
"CCCN[C@@](C)(C[NH+]1C[C@@H](C)[C@@H](C)C1)C(N)=O
",-0.5993,0.606761237453,5.1234650493827365
"C[NH2+][C@H]1CCC[C@@H]1Cc1ccc(O)cc1
",1.2966,0.776875149756,3.86754573267336
"C[C@](O)(CNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1ccco1
",2.7434,0.603077754105,3.075257112543188
"CCc1ccc(C(C)(C)NC(=O)c2ccc(C)c(NC(C)=O)c2)cc1
",4.18092,0.8253646015539999,1.9990614171721184
"CCCOc1cc(C)ccc1NC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",3.26112,0.793796733714,3.055026485186476
"CCc1ccc(C(C)(C)CNC(=O)c2ccc[n+]([O-])c2)cc1
",2.59,0.67939842029,2.4066819952699863
"COc1ccc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC
",1.56962,0.904649313691,2.9910514977393454
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)C1CCC(C(C)(C)C)CC1
",1.8258,0.7856470601540001,3.6746485994945597
"Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1
",4.1901199999999985,0.404748856194,2.5090946855397505
"COc1ccc(C[NH+](C)C2CCC2)c(OC)c1OC
",1.2796,0.851286757495,3.661828345804823
"COc1ccccc1NC(=O)c1ccccc1SCc1ccccc1
",5.2398,0.5959553503630001,1.6736002351229011
"COc1cccc(CNC(=O)Nc2c[nH]c3ccccc23)c1
",3.4982,0.6739268455859999,1.8824086937252176
"C[C@@H](CS(C)(=O)=O)[NH2+][C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
",1.1977,0.8474926671199999,5.537652095650027
"Cc1cccc(CC(=O)N2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)c1
",3.33132,0.640323124268,3.0488306996029215
"Cc1cnc([C@H](NC(=O)N2CCSC(C)(C)C2)C2CC2)s1
",3.43962,0.906363297155,3.677037142279911
"C[C@H](NC(=O)N1CCN(C(=O)C(C)(C)C)CC1)c1ccc2ccccc2c1
",3.8007,0.8510149545469999,2.5406604173727647
"Cn1nc(C(=O)NNC(=O)CCc2cccc(F)c2)c2ccccc2c1=O
",1.4664,0.688993635352,2.11757839098782
"O=C(NC[C@H]1CCCO1)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",2.2906,0.875599400406,3.3228899832975003
"CC(C)Oc1ccccc1CN1C(=O)CN(c2ccccc2)C1=O
",3.4426,0.775068983612,2.110139138831647
"CCN(Cc1ccccn1)C(=O)NC(CC)(CC)C(=O)[O-]
",0.9218,0.821616053422,2.9572517175981616
"CC[NH2+][C@H](c1ccn(Cc2c(Cl)cccc2Cl)c1)C(C)C
",4.1236,0.7932111138850001,3.8407368770279215
"O=C(CCNC(=O)c1cc2ccccc2o1)NC1[NH+]=c2ccccc2=[NH+]1
",-2.9333,0.413727907466,3.4784379914879526
"Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S
",5.08322,0.418202310357,2.297680306136609
"CCc1ccc(O)c(NC(=O)CO[C@H]2CCC[C@H](C)C2)c1
",3.4884,0.798320692342,2.8868029066281053
"Clc1cccc(CSc2nnc(C3CC3)s2)c1
",4.3612,0.746512410077,2.20420284557682
"Cc1cccc(NCc2ccc3c(c2)OCCO3)c1C
",3.68674,0.896263658511,1.8951423205903768
"CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(F)cc1F
",2.4768,0.7087764120450001,3.001512146392592
"CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[NH2+]C[C@H]3C2)cc1
",1.9177,0.865543438558,4.725883418333514
"O=C(Nc1ncn(-c2ccc(F)cc2)n1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
",4.5263,0.361605757252,2.6683238529991176
"O=C(NCCCn1cc[nH+]c1)N1C[C@@H]2CCCC[C@@]21c1ccccc1
",2.8032,0.8315932695649999,4.300726819634637
"C=CCNC(=O)C(=O)Nc1nc(-c2ccccc2)cs1
",2.0508,0.670654902522,2.061396767051356
"COc1ccc(F)c(NC(=O)C(=O)NCc2cccc3ccccc23)c1
",3.2424,0.6972539298810001,1.8969149364491076
"O=CNc1cccc2nonc12
",0.7911,0.6752136764419999,2.582771011957288
"CCc1n[n-]c([S@](=O)[C@H](C)C(=O)Nc2c(C)cccc2C)n1
",1.74784,0.913902938212,4.142436632952444
"CN(C[C@@H]1CCCCO1)C(=O)Cn1nnnc1C[NH+]1CCCCCC1
",-0.3405,0.78592819515,4.090645350299373
"CCOC[C@@H]1CC[NH+](CCCN2C(=O)CNC2=O)C1
",-1.1304,0.606069312649,4.7174450398030245
"CCOc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1
",3.0715,0.798394829844,1.9239999985601541
"CC(C)(C)OC(=O)N1CCCC[C@H]1CCOc1nc2ccccc2nc1N
",3.7705,0.85238707275,2.877717291866692
"Cc1ccc(OC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1C
",2.36954,0.484458599642,2.335090762662638
"CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(Br)c3)c2n1
",3.5610000000000004,0.41380167425,2.5111024800566444
"CC[C@@H](C)[C@@H](NC(=O)c1occc1C)C(N)=O
",1.21782,0.818024793328,3.053948319144704
"Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc(F)cc2)cc1
",3.95072,0.6366702773430001,2.1793678996922488
"C[C@H](Sc1ccccn1)C(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1
",2.8293,0.6129721975060001,3.161099296538921
"COc1ccc(N[C@@H](c2c[nH]c3ccccc23)P2(=S)OCCCO2)cc1
",5.0336,0.5756696157060001,3.3222530057271484
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[C@H](O)C(C)(C)C
",1.97862,0.61526324947,2.8122709625190705
"N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3F)s2)cc1
",4.2325800000000005,0.501659197568,2.1930860383202084
"CC(=O)Nc1c(C)ccc2nsnc12
",1.95812,0.781570944378,2.3654628342128468
"CC[C@@H]([NH3+])[C@H](SC1COC1)c1ccncc1
",1.2752,0.851455308239,4.283704058806326
"C[C@@H]1C[C@@H](NC(=O)CC2CCC2)C(=O)N1c1ccccc1
",2.4868,0.923286667933,2.9624780044116767
"Cc1c(C(=O)N(C)CC(C)(C)O)cnn1-c1ccc(F)cc1
",2.16272,0.94464496206,2.3592206192467313
"OC[C@]1([NH2+]C2CC2)CCC[C@H](SCC2CCCC2)C1
",2.3093,0.786376154016,4.6306778136957965
"CCc1ccc(C[C@H](O)[C@@H]2CCC[C@H](C)C2)nc1
",3.3737,0.8675492920450001,3.289152789550088
"CC(C)c1nn(C)c(Cl)c1C(=O)NCCCCC1CCCC1
",4.2872,0.728980389507,2.413861566518408
"C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1
",3.7895,0.538421858395,3.2307573044856515
"Cc1cc(C=O)c(F)cc1Br
",2.70912,0.657565965935,2.3558443681274674
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1N(C)[C@@H](C)COC
",1.85942,0.859405274198,4.17664606544405
"Cc1ccccc1/C=N/n1c(-c2ccccc2C)n[nH]c1=S
",4.1067300000000015,0.562482543937,2.290802478065878
"C[C@]1(C(=O)C[C@@H]2Cc3ccccc32)CCCO1
",2.8546,0.791913693302,3.4920715216564773
"O=C(NCCCOC1CCOCC1)N1C[C@H]2CCCC[C@H]2C1
",2.4037,0.793624904477,3.1556661595796625
"Cn1c(=O)c2c(ncn2CCSc2ccc3ccccc3n2)n(C)c1=O
",1.7742,0.5178506651070001,2.493472732706904
"Cc1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)ccc1[N+](=O)[O-]
",5.41202,0.327975386228,2.6595206302121817
"Cc1ccc(CN(Cc2ccncc2)C(=O)[C@H]2NCCc3[nH]c[nH+]c32)s1
",2.00952,0.7269913987919999,4.040493086698809
"COC(=O)[C@H]1CC[NH+](Cc2cccc(C[NH3+])c2)C1
",-0.9937,0.7079269239830001,4.911461145196514
"CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2Cl)[C@H](C#N)C(=O)N3)CC1
",2.88338,0.8043010018979999,3.6437117551897913
"CCOCc1ccc(NC(=O)C(=O)N(C)Cc2ccc(C#N)cc2)cc1
",2.69188,0.807855352664,2.14415088040149
"O=C1C[C@]2(C[C@@H](Cl)N=N2)C(=O)N1c1cccc(Cl)c1
",2.7629,0.451917029087,4.1818987154635545
"COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4c[nH]nc4C)C3)C2=O)c1
",2.3816200000000003,0.881143136223,3.657963109578304
"Cc1c([C@@H](C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCC3)c2)cnn1C
",1.75302,0.862969723553,2.6945861867566467
"CCOc1cccc(NC[C@@H](C)Oc2ccccc2C)c1
",4.27312,0.7900198240240001,2.307687460582297
"Cc1c(Br)cccc1-c1ocnc1CO
",2.90482,0.902783779332,2.7990408111116096
"O=C1c2ccccc2C(=O)N1CCn1cc(C(F)(F)F)ccc1=O
",2.1633,0.8100103281059999,2.192969866927081
"CC[C@H](C)n1ccc(C[C@H]([NH3+])c2ccc(F)cn2)n1
",1.9139,0.900883807425,3.9540278651537735
"CCC[C@]1(C(F)(F)F)CCCN1Cc1cccc(NC(C)=O)c1
",4.342,0.8352733763879999,3.147047239497589
"Cc1cc(C)cc(OC[C@@H]2CSc3ccccc32)c1
",4.57174,0.7719702394560001,2.795573552905413
"O=C(NCc1ccc(Oc2ccccc2)cc1)c1sccc1Br
",5.2329,0.626008091638,1.8532876489784265
"C=CCC(=O)c1ccccc1F
",2.5845,0.494120733815,2.0386604425267194
"CCNC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccccc2)ccc1OC
",2.4844,0.791724914033,2.3184974509087084
"C[C@H](C(=O)N1CCC(C(N)=O)CC1)[NH+]1CCC([NH+]2CCCC2)CC1
",-2.1752,0.5790933397,5.02197388395915
"O=C(c1cnc2ccc(Cl)cc2c1NCc1ccc2c(c1)OCO2)N1CCCCC1
",4.8551,0.620872836506,2.3072764802906374
"CCN[C@@]1(C(=O)[O-])CC[C@H]([NH+]2CCC(C[NH+](C)C)CC2)C1
",-2.9235,0.5139656708470001,6.1328576654286255
"CNc1nc(C2CCN(C(=O)c3ccncc3)CC2)[nH+]c2c1CN(C(C)=O)CC2
",1.2568,0.854490415184,3.374377247749215
"COC(=O)[C@H]1CCN(C(=O)Cc2cccc(OCc3cccnc3)c2)C1
",2.2246,0.746216016946,2.498218714229173
"CC[NH2+][C@@H](c1cc(C)c(F)cc1F)c1ccccc1SC
",3.66782,0.8114481506389999,3.672188601165852
"C[NH2+]C[C@@H](Cc1ccccc1OC)c1cccc(F)c1
",2.3538,0.860282280526,3.1522674493067484
"Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)n1
",3.14912,0.487386583725,2.6387334245092102
"CCC(C#N)(CC)NC(=O)N1CCC(C)CC1
",2.51028,0.8185212376119999,2.6665267825094543
"O=C(NC[C@H]1CCCO1)C1CCN(c2ccc(Sc3ccc(Br)cc3)nn2)CC1
",3.9019,0.658601421313,2.9026684449292723
"Cc1ccc(Cn2nc(C)c(CCC(=O)NCc3ccc[nH]3)c2C)cc1
",3.43376,0.671353766636,2.325799551833722
"C[NH+](C)[C@@H](CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
",1.61,0.460655347643,3.3404646367663293
"C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCN(C(=O)Cc2ccccc2F)CC1
",1.5252,0.821904710008,2.645453732990928
"C[C@H](O)CCNC(=O)c1cn(C)nc1-c1ccccc1
",1.5878,0.876741101447,2.4875119981789275
"CCCc1ccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1
",4.1688,0.799272903993,2.5212504609421544
"Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+]2CCCC2)c2ccccc2)cc1
",1.22992,0.7743785959999999,3.6568793379297984
"Cc1cc(CCl)cnc1Oc1ccccc1
",3.92112,0.7249398765809999,2.0127257328734167
"C[NH+](CCNC(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C1CC1
",-0.3307,0.661542764166,4.012785979421257
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@@H]1c1ccc(Cl)cc1)c1cccs1
",1.4608,0.732196780291,4.219904077120483
"O=C(CCc1ccncc1)Nc1ccc(F)cc1OCC1CC1
",3.5808,0.828685181139,2.0101104023444627
"COC(=O)[C@]1(C)CCN(Cc2cn(C)nc2-c2cccnc2)C1
",1.8671,0.8115400096940001,3.0509817788044344
"N#CCOc1cccc(N[C@@H]2CCC[C@@H]([NH3+])C2)c1
",1.55398,0.8541074500579999,3.6529049147753527
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2[C@H]3CC[C@@H]2Cn2c(nc4ccccc4c2=O)C3)C1=O
",1.0327,0.735554531654,4.417620390769571
"C[C@H]1CCC[C@@H](c2noc(CCCCO)n2)C1
",2.6783,0.797877174225,3.1418062155340287
"CNS(=O)(=O)c1cc(-c2ccc(N[C@H](C)c3ccccc3)nn2)ccc1C
",3.53322,0.665342303865,2.6650676967249907
"COc1ccc(CN(C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",1.0237,0.913081613216,2.559893640953652
"COCCCN1C(=O)c2ccccc2N[C@]1(C)c1ccccc1
",3.4637,0.8414116061210001,2.7354071795575283
"Cc1cc(/C=C/C(=O)N(C)C[C@H]2COc3ccccc3O2)c(C)n1Cc1ccco1
",4.0578400000000014,0.558358441141,3.087227729775618
"CCc1nnsc1C(=O)N[C@](C)(CC)C(=O)[O-]
",-0.2511,0.809995481768,3.633191191221453
"C[C@H]1C[C@@H]([NH3+])CN(c2ccc([N+](=O)[O-])cc2C(N)=O)C1
",0.1504,0.620183469261,3.6891836865417384
"CCOC[C@H]1CCN(C(=O)c2cccc(N(C)C)c2)C1
",2.2512,0.8285768954330001,2.514736998178929
"CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CCCCCC3)c2)cc1
",4.3387,0.630307607129,1.9138615850986118
"C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
",3.4775,0.651318831514,2.0939373041285823
"Cc1ccc([C@@H](C)NC(=O)Cc2csc(N3CCNC3=O)n2)cc1F
",2.54012,0.8568405771590001,2.913205955447649
"O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](O)C2CC2)cc1
",1.0341,0.585110992984,2.6377034816954112
"N#Cc1cccc(-c2ccc(N)cn2)n1
",1.59748,0.757715736081,2.389400739555258
"CC(=O)C[C@@H]1CCCN1C(=O)c1ccncc1
",1.6653,0.802640449241,2.5773100373753
"Cc1cc(Br)c(C(=O)[C@]2(C)CCCO2)s1
",3.57082,0.759012483787,3.633650823869616
"Cc1cccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])nc3)CC2)c1C
",2.36734,0.6430681468639999,2.2070281885586684
"c1coc(-c2nc(-c3ccc(-n4ccnc4)nc3)no2)c1
",2.5773,0.571497690423,2.4720436204321707
"CCOc1ccc(S(=O)(=O)NCc2nc(C3CC3)no2)c(C)c1
",2.13262,0.834639598489,2.3454546768199886
"CC1(C)CC[NH+](CCCC[C@@](C)(O)C[NH3+])C1
",-0.5356,0.549005275652,5.741608674190941
"CCC(C)(CC)[NH2+]CC(=O)Nc1ccc(C)cc1
",2.07562,0.799784024875,3.0587614228521987
"Cc1ccc(C)c(NS(=O)(=O)c2cccc3cnccc23)c1
",3.65244,0.7814936648540001,1.9863985432909756
"CC(C)c1ccc(C(=O)N2CCN3NC(C(=O)N4CCCC4)=C[C@@H]3C2)c(=O)[nH]1
",0.6492,0.8120752345100001,3.6551618327193145
"CSc1nc(C)c(CCC(=O)N2CCC(OCC(C)C)CC2)c(=O)[nH]1
",2.39642,0.591752541266,2.70910006560808
"COc1cccc(C(=O)OCc2nnc(C3CC3)n2C)c1F
",2.1972,0.794598587846,2.335501415194324
"O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)C1
",2.6348,0.643881809788,2.8883235924188693
"C[C@H](O)CN(C)C(=O)N[C@H](C)CC(=O)Nc1cccc(N2CCCC2)c1
",2.0261,0.6961702816740001,2.9879300729216545
"COC(=O)c1n[nH]cc1CN1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
",3.0766,0.828174536283,3.2166980921039467
"O=S(=O)(NCc1ccccc1)NCC1(CO)CCOCC1
",0.3997,0.694416181507,2.5408313127398614
"O=C(CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1
",1.1653,0.773936199881,2.8751671757676345
"CCC(CC)[C@@H](C)[NH2+][C@@H](C)[C@@H](C)C(=O)[O-]
",0.149,0.674010424954,5.096634402343038
"Cc1cccc(Oc2ccc(N)cc2C#N)c1
",3.2412,0.783735322165,1.9296492741482505
"Cc1csc(-c2cc(S(=O)(=O)Nc3ccc(F)c(C)c3)cn2CC(=O)N2CCCCC2)n1
",4.18084,0.555833578802,2.612844819319012
"COc1cccc(C(=O)OCc2nc(C3CC3)cs2)c1F
",3.5252,0.774609884614,2.387800334904137
"CC[C@H](C)[NH2+]C[C@@H](C)Oc1ccccc1Cl
",2.4692,0.814454073102,3.8843737091559767
"Cn1cc(C[NH+]2CC[C@@H]3CCCC[C@@H]32)c(-c2cccnc2)n1
",1.8295,0.944264870697,4.506360978315414
"C[C@@H]1SC(N)=[NH+]N=C1c1ccc(F)cc1
",0.0604,0.728058132882,3.9429328930199783
"CNS(=O)(=O)c1ccc(CNC(=O)c2c(C)nn(C)c2C)cc1
",0.8750399999999999,0.860416776657,2.0781936191276795
"O=C(N[C@H]1C[C@H]2CCCc3cccc1c32)N1CCC(Cn2ccnn2)CC1
",3.2646,0.893005989893,3.5358230837575544
"Cc1cccc(C2(NC(=O)[C@H]3CCO[C@@H]3C)CCCC2)c1
",3.30552,0.909784823298,3.3887922808132407
"OC[C@@H]1CCCC[C@@H]1Nc1ccc2nnc(-c3ccccc3)n2n1
",2.7543,0.7678003181790001,3.083514237935553
"COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](C)CC3)cc1
",3.11388,0.847375904003,2.7847349564248773
"CC[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CCOc1ccccc1F
",1.2021,0.803140044319,4.000287130878428
"COc1ccc(N(C(=O)COc2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
",3.1804,0.663789587271,2.8845037291136557
"C[C@@H]1CCN(C)c2ccccc2N1C(=O)c1scnc1C1CC1
",3.8957,0.811774345227,3.2110603586860917
"CCCc1nsc(Oc2csc(C(=O)[O-])c2)n1
",1.7079,0.832076891857,3.427892543379018
"N#C/C(=C/c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
",3.16808,0.6616078861119999,2.4042530772226383
"C[C@@H]1CCCC(C)(C)[C@H]1C[C@@H](C)[C@@H](C)O
",3.8558,0.729057282551,4.016473834866807
"C[C@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)[NH+](C)Cc1ccc(Cl)cc1
",3.0774,0.451227537195,3.916192029443393
"CC(=O)Nc1c(C)cc(NC(=O)NC2(c3ccccc3)CCC2)cc1C
",4.46274,0.727872930409,2.2682814125405852
"CN(CCOCC1CC1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O
",0.6855,0.659144190813,2.8836851528899903
"Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)/C=C/c2cccnc2)C1
",1.6066200000000002,0.392772131167,4.141789854231827
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1c(C)oc(-n2cccc2)c1C#N
",3.9299,0.587093576901,2.5785845796408844
"CCOc1cccc(C2CC([NH2+]C)C2)c1
",1.5245,0.801437045952,3.0080419100127083
"O=C(c1cc(F)cc2nccnc12)N1CCc2cc(F)ccc2C1
",3.1065,0.6817347090899999,2.345645513020118
"N#C[C@H]1CNCCN1CC(=O)NC(=O)c1ccccc1Cl
",0.39378,0.862203253723,2.9101070564101974
"Cc1cc(F)cc(C(=O)N2CCc3cc(F)ccc3C2)c1
",3.47172,0.769061658071,2.039151834252248
"Cc1nnc(SCCC(=O)[O-])s1
",0.07862000000000001,0.665858668701,3.1289947082609846
"Cc1ccc(/C([O-])=N/S(=O)(=O)c2cc(F)ccc2F)cc1[N+](=O)[O-]
",1.6772200000000002,0.361211520819,2.8172628520669414
"Cc1cc(C)c2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(C)c2c1
",1.47536,0.836045735647,2.915210963466082
"O[C@H](c1cccc(F)c1)c1c[nH]nc1-c1ccccc1
",3.2975,0.752122258949,2.8128257628625217
"C[C@@H]1SCCN(C(=O)/C=C/c2cn(C)c3ccccc23)[C@@H]1C
",3.5439,0.773493493026,3.45834559076882
"CC[C@@](C)([C@@H]([NH2+]C)[C@@H]1CCOC1)N1CCOCC1
",0.0856,0.778800259588,4.607846907197148
"O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
",4.0122,0.610372810636,2.237636324335736
"O=C(C1CC1)N(Cc1ccco1)Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1
",3.8491,0.554576199691,2.601412934371627
"O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1
",2.8835,0.8124397511,1.9605433271842256
"O=C(CCC(=O)c1ccccc1)NC[C@H]1CCS(=O)(=O)C1
",1.2004,0.810553701046,2.5226494292915547
"COc1ccnc(NC(=O)C2CCC(NC(=O)C3CCCC3)CC2)c1
",2.8939,0.852767722518,2.146445466945874
"COC(=O)c1ccc(C[NH2+][C@H]2CC(=O)N(CC(C)(C)C)C2)cc1
",1.1836,0.839450038873,3.6482626241129728
"O=S(=O)(c1ccccc1F)N1CCN(CCn2cc[nH+]c2-c2ccccc2)CC1
",2.1148,0.62209120929,2.9330209654772688
"CCN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
",5.0159,0.620599890855,1.5534097270669418
"Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1Cl
",4.42772,0.695116985165,2.563859346025856
"COCC[NH+](C)CC(=O)N(C)c1nc2ccccc2s1
",0.4202,0.857771723647,3.78618480037673
"CCc1nn(C)cc1C(=O)N1CCC[NH+](Cc2ccccc2)CC1
",0.9135,0.920759355846,3.8770375471501786
"Cc1ccc2c(c1)c1nc(C)sc1n2Cc1ccc(F)cc1
",5.05524,0.485467033003,2.2615673132307137
"COc1ccc(C[NH2+]Cc2ccc(-c3ccccc3)cc2)cn1
",3.0208,0.751865433504,2.672323935869761
"O[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cn2)no1
",2.2892,0.901168168513,3.1591715199895045
"C[NH+](C)[C@H]1CCCN(C(=O)[C@H]2CCCC[NH+]2C)C1
",-1.8109,0.635317264276,5.678297567830633
"CCc1[nH+]ccn1CCN1CCN(C(=O)Nc2ccc(OC)cc2)CC1
",1.7229,0.861844222005,2.9555562586944286
"[NH3+]CCc1cn(Cc2sccc2Br)cn1
",1.5398,0.919108824895,3.636952081236832
"CCC[NH2+][C@H]1[C@H](C[NH+](CC)C2CC2)CCCC1(C)C
",1.2219,0.70116134527,5.7199968013395655
"CN(Cc1ccccc1)C(=O)C1[C@H]2CCCC[C@@H]12
",3.0812,0.788900273886,2.963989911025898
"CCCC1(CNC(=O)N[C@@H]2CC[NH+](C[C@@H]3CCCO3)C[C@@H]2C)CC1
",1.3382,0.663299884894,4.83818900908876
"CCOC(=O)c1c(NC(=O)[C@H]2CCO[C@H]2C)sc(C)c1CC
",3.15912,0.832896000092,3.3369227867985964
"CC(C)[C@H](CS)CN1C(=O)NC2(CCCCC2)C1=O
",2.4431,0.615002730273,3.6590660321087967
"CCOc1ccc(F)c(C(=O)N2CCN(Cc3ccco3)CC2)c1F
",2.9145,0.8247351248070001,2.1977045406186786
"Cc1ccc([C@H](c2ccccc2)N2CCN(C(=O)c3ccccc3F)CC2)cc1
",4.68152,0.6191147583869999,2.320714695737287
"CCC(CC)[C@H](CNC(=O)c1ccc(Br)o1)N1CCOCC1
",2.9089,0.791973870043,2.9696085621011523
"CC(C)[NH+](CC(=O)NC1(C#N)CCCC1)CC(=O)NC1(C#N)CCCC1
",0.18486,0.6167654383169999,3.775285258694431
"Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1
",2.82002,0.458619402026,2.3083773883591583
"COCc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)no1
",1.05008,0.839153170685,2.427476282250888
"CSC(C)(C)CNC(=O)c1ccc(-n2cccn2)c(F)c1
",2.8828,0.91640651997,2.584350251731905
"COCC[NH2+]C[C@@](C)(O)c1ccc(Cl)cc1F
",0.8964,0.759884873406,3.9182666427264703
"N#CSCC(=O)Nc1cccc([N+](=O)[O-])c1
",1.74758,0.492191816072,2.2903435802434373
"Cc1cc(NC(=O)[C@H]2CCOc3ccccc32)n(-c2ccccc2F)n1
",3.82462,0.756112450219,2.7382537911522498
"CC(C)([C@@H](O)Cc1ccccn1)[NH+]1CCCCC1
",0.8324,0.842545832912,4.176589990123944
"COc1ccccc1/C=c1/sc2nnc(-c3ccc(Cl)cc3)n2c1=O
",3.0277,0.550610346435,2.243047390022797
"CN(C(=O)/C=C/c1ccc(Cl)nc1)[C@H]1CCCN(c2ccccc2)C1=O
",3.4022,0.600505314651,2.9053961778466366
"O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
",3.3039,0.694551184375,2.9665054409065466
"CN/C(NC[C@H]1CN2CCCC[C@@H]2CO1)=[NH+]\C
",-1.8849,0.415289925185,4.3135016629437635
"Cc1ccc(O[C@H](C)CNC(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)cc1
",1.65972,0.765775436059,5.160959861877643
"CC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccc(C3CCCCC3)cc2)C1
",2.9795,0.901969045512,3.7526887830052544
"O=C(NCc1cccc(F)c1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1
",1.4028,0.78859851485,2.6469639439999835
"CCc1noc(CC)c1CNC(=O)Cc1coc2cc3c(cc12)CCC3
",3.8932,0.706674920179,2.8163396433098136
"O=C(CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12)Nc1cccc(Cl)c1
",4.5997,0.338248838881,2.5651529343716284
"CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCCCC3)c2)CC1
",3.1188,0.723193686961,2.0830805729002466
"CCNC(=O)c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1CC=C[C@@H]21
",3.8766,0.411084343014,3.557619528760388
"Cc1c(Cl)ccc2cc(C#N)c(N3CC[NH2+]CC3)nc12
",1.4517,0.87235690418,3.5324558763630973
"Cc1cccc(NC(=O)CN2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1C
",3.89034,0.575755191785,2.1439520433992807
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+](Cc2ncccc2C(F)(F)F)C1
",2.42,0.851173175555,4.229047868154591
"Cc1c(Cl)cnn1[C@H](C)C(=O)N1CCc2ccccc21
",2.99522,0.843538043918,2.727611723453654
"Cc1ccc(N(C)C(=O)CCCn2ccnn2)c(C)c1
",2.33814,0.840095059218,2.4327583778090207
"C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
",3.4389199999999995,0.360605159061,2.2288458830596856
"C=CCN1C(=O)[C@](C)(CC)NC(=O)c2ccccc21
",2.1177,0.84744769521,2.8413398842663597
"C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(CO)cc2)C[C@@H]1CO
",-0.9961,0.685569689317,3.8102775593278295
"CCOc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(OC)c4)=NN3C(C)=O)cc2c1
",4.9931,0.519260384778,2.88980190003764
"CCOc1cccc(C[NH+]2CCC(N(CC)S(C)(=O)=O)CC2)c1
",0.9141,0.8141914531829999,3.5428073210507574
"Cc1nc(SCC(=O)c2ccco2)nc(C)c1C
",2.96986,0.476763208855,2.365464041376532
"C[C@H]1CC(C(=O)N2CCc3c([nH]c4ccccc34)C2)C[C@H](C)O1
",3.2562,0.863980325447,3.244331440347912
"Cc1ccccc1OCC(=O)N[C@H]1CCCn2c(C)nnc21
",1.92504,0.941915474026,2.7388506039302922
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)C(=O)NC1CCC(C)CC1
",2.86442,0.7961072981530001,2.1830397270202067
"CCCNC(=O)[C@H](C)Nc1ccc(C(N)=O)nn1
",-0.0979,0.673817265921,2.78665256284534
"C[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
",1.3676,0.775197907844,4.400790036529079
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NC(=O)N2CCN(c3cc[nH+]cc3)CC2)C1
",0.2816,0.828639170732,5.12708490365165
"O=C1O[C@@H](C(=O)Nc2ccccc2-n2cnnn2)Cc2ccccc21
",1.3825,0.733878211035,2.7675581005628067
"CCN(CCC#N)CC(=O)N[C@@H](C)c1ccc(C)c(C)c1
",2.71622,0.834642637461,2.6232171366956583
"CC(C)c1nc(C(=O)NC[C@H](C)Cn2cc[nH+]c2)nn1-c1cccc(F)c1
",2.2115,0.6934730789620001,3.906238749356572
"O=C1CCCN1CCC[NH2+]Cc1ccccc1F
",0.9016,0.760782571881,3.1394414614948736
"COc1ccc(C)cc1CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O
",2.73342,0.858396161593,3.1661476895144367
"Clc1ccccc1C[NH2+]Cc1csc(-c2ccco2)n1
",3.3201,0.7714875636480001,3.1412905020407207
"C[C@@H](NC(=O)CNC(=O)c1ccccc1)c1ccc(-n2cccn2)cc1
",2.4795,0.71786694435,2.352780560383019
"O=C([O-])[C@@H]1CCC[NH+]1CC(=O)N1CCSc2ccccc21
",-1.0775,0.8118780116,4.651003050044008
"O=C(NC[C@H]1CCCO1)C1CCOCC1
",0.7082,0.7637572378,2.560355770142856
"[NH3+][C@@]1([C@@H]2CCOC3(CCC3)C2)CCCCc2ccccc21
",3.1995,0.7790838352339999,4.337034885150001
"CSc1ccc(C(=O)NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)cc1
",1.3566,0.6918923851540001,4.053436224169206
"CN(C(=O)CN1CCN(CC(=O)NCc2ccccc2)CC1)C1CC1
",0.5412,0.7998606527590001,1.949811582872201
"Cc1ccc(Cn2nc(C)c(C(=O)N3CCC[C@@H](O)C3)c2Cl)cc1
",2.79854,0.922585007934,2.62106101842258
"CCN[C@@]1(C(=O)OCC)CCC[C@H](N2CCO[C@H](C)C2)C1
",1.5611,0.7878796772390001,3.710029162531643
"CCC(CC)CNC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.9324,0.84729224089,3.018165357736317
"CCC[C@H](C)c1c([O-])nc(=S)n(CC)c1[O-]
",1.6832900000000002,0.757178008408,4.319531766047911
"Cc1cccnc1COc1cc(N(C)C)ccc1[N+](=O)[O-]
",2.94322,0.618693607361,2.252118951997156
"O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1I
",2.6398,0.679715486056,1.9274837967471967
"COc1ccc(/C=N/Nc2nnc(SCC(C)C)[nH]2)cc1
",3.0074,0.462157254845,2.7806490050475543
"C[C@H](c1ccco1)N(C(=O)Nc1cccc(Oc2ccccn2)c1)C1CC1
",5.2244,0.627404413257,2.8628414587928823
"COc1ccc(N/C([S-])=[NH+]\Cc2ccco2)cc1
",0.8838,0.49530457954,3.214937615341027
"Cc1cn2c(=O)c(C(=O)N(C)[C@H]3CCc4ccccc43)cnc2s1
",2.82392,0.7164469998299999,3.089828635090373
"COc1ccc(CC(=O)NC[C@@H]2CCCN(C(=O)Cc3csc(C)n3)C2)cc1
",2.60012,0.772031043797,2.632721192505098
"c1cc(CC[NH2+][C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)cs1
",0.7485,0.801801153038,5.5755856703947355
"CN(CC[NH+]1CCCC1)S(=O)(=O)c1ccccc1
",-0.0142,0.840226250267,3.518481489340332
"C[C@H](NC(=O)Cc1cccc(OCC#N)c1)c1nnc2n1CCC2
",1.5465799999999998,0.877574340534,2.876929854842489
"CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(C)cc3)N2)c1O
",5.330419999999998,0.550708899031,3.2513028825660104
"CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccs2)CC1
",3.125,0.91688331083,2.1081589183469074
"O=C(Nc1cccc(N2CCCNC2=O)c1)[C@@H]1CSc2ccccc21
",3.4343,0.8701143820630001,2.9457467201623864
"C[C@H](CNC(=O)N[C@@H]1CCc2c(Br)cccc21)N1CCOCC1
",2.4563,0.841000315282,3.1704538179702886
"CC(C)(F)/C([O-])=N/S(=O)(=O)N1CCCCC1
",0.224,0.545007852935,3.2950297940296505
"C[C@@H]1C(=O)N[C@@H](C2CC2)C(=O)N1c1ccc(Cl)c(Br)c1
",2.7324,0.8801370777140001,3.305332404490457
"Cn1cccc1/C=C(/C#N)c1ccccc1F
",3.22838,0.711269037833,2.3987425433790186
"Nc1ccc(SCc2ccc(C(=O)[O-])o2)cc1
",1.5176,0.661349612074,2.6745261972251715
"CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCc3ccccc32)cc1
",2.6829,0.760292948504,2.588730571218917
"O=[N+]([O-])c1c(NC[C@H]2CCCO2)ncnc1N1CCN(c2cccc[nH+]2)CC1
",1.1164,0.5882445981000001,3.7760093022611967
"CC(C)[C@@H](NC(=O)NCc1nnc2n1CCC2)c1cccs1
",2.4823,0.8883428652869999,2.980778076457764
"COc1ccc(OC)c(N2C(=O)c3cccnc3[C@H]2Nc2cccc(F)c2)c1
",4.009,0.699985164558,2.8175119617358675
"CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)Oc2ccc(F)cc2F)c1C
",3.73664,0.617609312233,2.7245898983703984
"CC[C@@H]1CC[C@](C#N)([C@H](O)c2ccc(Br)s2)C1
",4.26408,0.868688972544,4.235734262140813
"COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2nncs2)cc1
",3.7132,0.552055483124,2.5334379914879523
"CC[NH2+][C@H](Cc1c(F)cccc1Cl)[C@H]1CSCCO1
",2.1055,0.905009186441,4.36681170646969
"CCOc1cccc([C@@H]([NH3+])C(C)(C)c2ccccc2)c1
",3.3461,0.872045691672,2.908338646530577
"CN(CC(=O)Nc1ccccc1S(C)(=O)=O)C(=O)c1cccs1
",1.8623,0.895972870116,2.0972430696771305
"CN(C(=O)CN1CCN(c2ncccc2F)CC1)C1(C#N)CCCCC1
",2.02758,0.8270379923610001,2.6411793855135564
"C[C@@H]1C[C@@H](Nc2ccccc2N2CCCC2=O)CS1
",3.1193,0.908362858227,3.385223827681812
"C[C@H]1CCC[C@H](C)C1NC(=O)NCC1CCN(S(C)(=O)=O)CC1
",1.7819,0.820993054034,3.2481142575307294
"COc1ccc(-c2nn3c(N4CCN(CCO)CC4)cc(C)nc3c2C)cc1
",2.13604,0.733133291137,2.4275817754318947
"CN(C)C(=O)C[NH+]1CCC(NC(=O)N[C@@H](c2ccccc2)C(C)(C)C)CC1
",1.2085,0.733044599475,3.881436309264656
"CCN(C(=O)CSc1nncn1-c1ccccc1C)C1CCCCC1
",3.84902,0.7128810774619999,2.3264993130997205
"Cc1ccc([S@@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1
",3.81054,0.798979628946,3.3492553068040367
"OC1(c2cc(C(F)(F)F)ccc2F)CC1
",2.8259,0.716403987261,2.308755604011017
"CC(C)Cc1cc(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)[nH]n1
",3.3557,0.8860235393100001,2.9119241402194915
"CCCc1[nH]nc(-c2ccc(OC)c(OC)c2)c1NC(=O)c1cc(F)cc(F)c1
",4.5769,0.580981547706,2.354521331777635
"CC(=O)N[C@@H]1[C@H](OCC(=O)[O-])[C@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccc(C)c(C)c1
",0.7541399999999999,0.647161163313,4.4306249320679845
"C[NH2+]Cc1ccc(O[C@H](C)[C@H](C)O)cc1
",0.5279,0.7590633321439999,3.8864863758078774
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(F)cc1
",5.34822,0.658199255767,2.026974020981981
"Cc1ncccc1Oc1cc(Cl)ccc1C(N)=S
",3.46992,0.854626522366,2.165794195222684
"CNC(=O)[C@H](C)Sc1nc2ccccc2n1CCOC
",1.9093,0.831653666797,2.5145194157613453
"CCN(CC)S(=O)(=O)Cc1ccccc1C
",2.16662,0.794582421353,2.0402221783894774
"O=C(CCCNC(=O)Nc1cnc(-c2ccccc2)s1)NC1CC1
",2.9904,0.6684539313800001,2.2771431718829955
"C=CCOc1c(C[NH+]2CCC[C@H](C(=O)NC)C2)c(C)nn1C
",-0.16577999999999998,0.740864403515,4.6840950314392025
"C[NH2+]C[C@]1(c2ccccc2Cl)CCC[C@@H]1C
",2.591,0.8317570446220001,4.026540981883248
"COc1ccc2c(c1)OCC(C(=O)Nc1cccc(N3CCCC3=O)c1)=C2
",3.2365,0.8901038048000001,2.3655117606545897
"CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1
",4.1753800000000005,0.8271172488449999,2.739259930002529
"O=C(CSc1ccccc1)NCCSc1ccccc1
",3.6872,0.6075111228710001,1.7845950652740985
"CO[C@@H]1CCCC[C@H]1NC(=O)NCc1ccc(C(N)=O)o1
",1.1353,0.766384681821,3.103178395545965
"Cn1c(=O)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
",1.6844,0.713584809596,1.9579910505954172
"CN(CCCc1ccccc1)C(=O)C(=O)Nc1c(F)cc(F)cc1F
",3.1336,0.831308355914,2.212370299721792
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)CCc1csc(N)n1)CC2
",-0.0641,0.8454428284209999,5.32377727777317
"COc1ccc(CN(C)C(=O)NCC[NH+]2CCC[C@H](C)C2)cc1
",1.1514,0.8363975202799999,3.9757372499229513
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1
",0.5759,0.62426558423,3.9090527537005695
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cn1nnc2ccccc2c1=O
",1.77594,0.464399834871,2.294023280857475
"CC[C@H](C)NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O
",2.5875,0.8849123702439999,2.4696259236924973
"COc1ccc(C[NH2+]Cc2ccc(C)cc2C)cc1OC
",2.5842400000000003,0.883393329046,2.7632399698454684
"Cc1ccc(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1
",1.32412,0.666782410194,3.020329752435764
"Cc1n[nH]c(SCC(=O)Nc2nnc(CC(C)C)s2)nc1=O
",1.25412,0.769723014337,2.6290580356230753
"Cc1ccc(S(=O)(=O)NCc2nnc3n2CCCCC3)cc1F
",1.93052,0.929391141654,2.3192562226779767
"CN(C)C(=O)c1ccc(NC(=O)COc2cccc3c2CCC3=O)cc1
",2.5348,0.895655793778,2.0545548846164525
"CCc1nn(C)c2c1nc(N)n2CC[C@@H]1CCCO1
",1.4835,0.915622555727,3.4592135529054135
"Cc1nc(-c2cccc(CNC(=O)c3ccc[n+]([O-])c3)c2)n[nH]1
",1.34352,0.567308228055,2.506597814931876
"CCC(CC)(NC(=O)N(C)[C@H]1CCC[C@H](C)C1)C(=O)[O-]
",1.5152,0.8389689501909999,3.8973832511280966
"CC(C)(c1ccccc1)c1nc(C2CCOCC2)cs1
",4.363,0.801099031395,2.535732241014781
"COc1cc(OC)c(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1OC
",2.8737,0.868974952174,2.0517296541457157
"CCC[C@@H](c1nnnn1Cc1cccs1)N1CC[NH+](C2CCCCC2)CC1
",2.1573,0.7911140232770001,4.112515378911226
"Cc1ccc(C)c(CC(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)c1
",3.31204,0.756892942747,2.53528310430851
"CN(CCCS(C)(=O)=O)C(=O)[C@H]1CCCC[NH+]1Cc1cccnc1
",-0.0879,0.765665666786,4.300965563108174
"O=C(NC[C@H]1CCCO1)c1cn(-c2ccccc2)nc1-c1ccccc1
",3.4481,0.7527747155760001,2.4301990938495517
"CC(=O)N[C@@H](C)C(=O)N[C@@H](C)c1ccc(-c2ccc(Cl)cc2)s1
",3.7703,0.8364005033990001,2.8126241476406197
"O=C(CN1CCCOC1=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1
",0.26,0.7213935471349999,3.3621767754318945
"Cc1ccc(C(=O)Nc2cccc(N(C)C(=O)c3ccc(C)cc3)c2)cc1
",4.83234,0.6941844261869999,1.7766532897732432
"Cc1csc(NC(=O)CSc2cccc3cccc(Cl)c23)n1
",4.9889199999999985,0.646977692827,2.1494376429010438
"C[C@H]1Cc2ccccc2N1C(=O)NCc1cccc(OCC(F)F)c1
",3.9913,0.8581153906710001,2.7008294966951354
"C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)NC2CCCCC2)CC1
",1.5844,0.8416027314910001,2.66296969209804
"COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1ccccc1OC)CC2
",5.2928,0.50561301174,2.731543274853756
"CC1(C)C(C(=O)NC[C@@H](O)c2cccc(OC(F)F)c2)C1(C)C
",3.1198,0.832864319429,2.9197813054316537
"CCn1nnnc1COc1cccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1
",2.2430000000000003,0.578572241033,2.196637549756243
"CC(C)CC[C@H]1CCCN1C(=O)NCC(C)(C)c1ccncc1
",3.9694,0.8327909793080001,2.9615851515855014
"CCC1(C[NH2+][C@H](C)c2ccc(N3CCOC3=O)cc2)CC1
",2.4578,0.87368934309,3.76670992472832
"Cc1nn(C)c(NS(=O)(=O)Cc2ccc(F)cc2F)c1C
",2.25704,0.94311157274,2.4851529610915115
"COc1ccccc1NC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2)n1
",3.9848,0.574302893102,2.037998997654117
"CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2)CC1
",3.0635,0.920623923381,1.8420496287430657
"CNS(=O)(=O)c1ccc(C(=O)NCc2ccnn2C)o1
",-0.1488,0.8236157497669999,2.5384327184683606
"Cc1csc([C@@H]2CCCN(Cc3cnc(-c4cccs4)s3)C2)n1
",5.01612,0.626388369629,3.0523181832597084
"COc1cc2c(c(OC)c1OC)C[C@H]([NH3+])CCC2
",1.2017,0.832499541711,3.406392958449735
"COc1ccccc1Cn1c(NCCCO)nc2ccccc2c1=O
",2.2477,0.647302989494,2.078147390022796
"CCC(CC)CNC(=O)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",1.9324,0.84729224089,3.018165357736317
"COCC1CCN(C(=O)Nc2cc(F)c(OC)cc2OC)CC1
",2.7332,0.899148966314,2.1367282345122938
"CC(C)Oc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1
",4.4244,0.839932306455,2.5564432094207903
"CCOC(=O)N1CCC(NC(=O)Nc2ccc3oc(C4CC4)nc3c2)CC1
",3.4476,0.83866944029,2.3249273604394207
"C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H](C)n1c(=O)oc2ccccc21
",1.7913,0.854327954866,3.5569469012953348
"COc1cc2nc(SCC(=O)NCc3ccco3)n3nc(C)nc3c2cc1OC
",2.60462,0.363197872019,2.4818892032635813
"COc1ccc(S(=O)(=O)N2[C@H]3CCCC[C@@H]3C[C@@H]2C(N)=O)cc1Cl
",2.1557,0.879383504278,3.2882459388357286
"O/C(=N\CC[NH2+][C@@H](c1ccccn1)C1CCCC1)c1ncccc1O
",1.9817,0.409754548143,3.930989712786202
"COCCN(C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCO1)C(=O)c1ccc(F)cc1
",3.7623,0.60175853038,2.720639135264463
"CS(=O)(=O)N1C[C@@H]2CN(C(=O)C3CCOCC3)C[C@]2(C(=O)[O-])C1
",-2.1171,0.614670452431,4.050540631157103
"Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
",4.5544,0.4988292641800001,2.090781412540583
"Cc1ccccc1NC(=O)[C@@H](C)Nc1ccc(CCN2CCOCC2)cc1
",3.30882,0.774479571467,2.3610142398579725
"O=C(CCc1ccccc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
",3.3731,0.79200770063,3.3600961104627616
"C[C@@H]1CN(S(=O)(=O)c2cc(Br)cnc2N)C[C@@H]1C
",1.7028,0.900236730087,3.3893544709883714
"COc1ccccc1C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
",2.8756,0.623546616711,1.856735463113619
"C[C@@H]1CN(C(=O)Cn2cc(NCc3cccs3)cn2)C[C@@H](C)O1
",2.1925,0.913244122441,3.209504167620641
"CC(C)[C@@H](CO)NC(=O)Cc1ccc(Cl)cc1
",2.0156,0.849979774145,2.2964305223251333
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1ccncc1
",0.7231,0.862807578339,4.697109521386509
"CCCN(C)[C@H](C(N)=O)c1ccc(F)cc1
",1.6939,0.833582333552,2.5062125480565993
"CCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2cc(C)on2)c1C
",3.58604,0.675576922244,2.7570905712189173
"CC(C)OC(=O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
",2.9536,0.669155693732,2.033228121715771
"CC(C)N(Cc1cccc(Cl)c1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",4.8666,0.69993495884,2.6901238694275613
"C[C@H](Cc1ccccc1F)NC(=O)c1ccc2c(c1)NC(=O)CS2
",3.2309,0.881187684681,2.6878992233256667
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCC2CCCC2)CC1
",2.47854,0.7280752912809999,3.1156107691760426
"O=C(NCc1nnnn1-c1ccc(F)cc1)[C@H]1CC(=O)N(c2ccccc2)C1
",1.4707,0.730770749331,2.605890102761508
"COCC[S@@](=O)[C@@H]1Cc2ccc(OC)cc2[C@@H]1[NH3+]
",0.298,0.856204185264,4.1998911062921715
"CCCn1ccnc1CC(=O)c1ccco1
",2.3115,0.724472963309,2.432845130866726
"O=C(Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1)c1ccccc1
",5.2812,0.439752681512,1.9127421137080771
"CCn1c([C@H]2CCCN(C(=O)c3cnc4ccc(C)cn34)C2)n[nH]c1=S
",2.93651,0.7132948297930001,3.2000778826283423
"CCC(=O)Nc1cc(SC[C@H](O)CO)cc([N+](=O)[O-])c1
",1.3886,0.402486304906,2.8628701483620773
"O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N=c1[nH]c2ccccc2[nH]1
",1.2615,0.492856980262,2.5831658623954947
"CCOc1ncc(C2(O)[C@H]3CCC[C@@H]2CN(C(=O)c2cnccn2)C3)c(OCC)n1
",1.8239,0.76878071868,4.613521589877479
"Cc1nc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)o2)cs1
",2.35482,0.66700481508,3.099434627162976
"COC(=O)C1(NS(=O)(=O)N2CCC[C@H](C)C2)CCCC1
",1.0385,0.798238033048,3.0381039012758304
"C[C@H](N1CCN(C(=O)CCSc2ccccn2)CC1)C(F)(F)F
",2.6588,0.7647263182430001,2.9800394785085778
"N#Cc1ccc(CN2CCN(C(=O)/C=C/c3csc4ccccc34)CC2)cc1
",4.13058,0.6084374303850001,2.3410418786213882
"Cc1cc([C@@H](C)NS(=O)(=O)CCO)c(C)o1
",0.8691399999999999,0.8213118098800001,3.0331383594545045
"CCOCCN(C)C(=O)NCc1ccc(O)c(Br)c1
",2.3326,0.7877235994089999,2.2407693577257
"Cc1ccccc1Cn1cc(C(=O)N2CCCC[C@@H]2CCn2cccn2)nn1
",2.91632,0.655642875639,2.9263755311542545
"C[NH+]1CCN(C(=O)[C@@H]2CCC[NH+](C)C2)c2ccccc2C1
",-1.0274,0.715090215539,5.269058993040117
"CN(C)C(=O)Sc1ccc(C[NH+]2CCC[C@H](CC(N)=O)C2)cc1
",1.1306,0.8024762520100001,4.377575933354905
"CC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(C)nn2C)C1
",0.11692,0.8446131779800001,4.1639980921361435
"CCC[NH2+][C@@H]1CCC[C@H]([NH+]2CCC[C@@H]2C(C)C)C1
",0.9743,0.740143438416,6.1796870157060395
"CC[C@@H](C(=O)Nc1ccc(OCC2CC2)cc1)N1CCCC1=O
",2.8149,0.835762848231,2.6177803586860917
"COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1scnc1C
",3.16502,0.8413721713719999,2.9787714499531446
"Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)[NH+](C)C)o2)cc1
",2.8194,0.7147447058769999,3.514800959551419
"O=C([O-])CC1(CSC[C@H]2C[C@H]3CC[C@@H]2C3)CC1
",2.076,0.730506335386,5.090916576368036
"CCc1n[nH]c(NC(=O)c2[nH]nc3c2C[C@@H](C)CC3)n1
",1.4673,0.796524510835,3.6286625910071515
"O=C(CSCC(=O)N1CC[C@H]2CCCC[C@@H]21)N1CC[C@H]2CCCC[C@@H]21
",3.3018,0.7550174664370001,3.562820873371087
"FC(F)(F)c1ccc2c(n1)CCN(Cc1ccccc1)C2
",3.6587,0.817110940195,2.1241474665860167
"C=CC[n+]1c(N)sc2c(C)cc(C)cc21
",2.57384,0.608952783253,3.3428940944136727
"c1ccc(-c2nnc(CSc3ncnc4sc(-c5ccccc5)cc34)o2)cc1
",5.7006,0.271653874422,2.3444410611461795
"C[C@H]([NH2+][C@@H](C)c1ccc(Cl)s1)c1cnn(C)c1
",2.5206,0.908935383708,4.285635782319827
"C[S@](=O)c1ccc(C[NH+]2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
",1.5104,0.6946697709749999,3.825836881998532
"CN(CCOc1ccccc1F)C(=O)Cc1cccc2ccccc12
",4.0588,0.653932220257,1.9129262361766413
"COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCCCC3)C2)cc1
",2.1442,0.783581861019,2.537629269428175
"Cc1ccc(S(=O)(=O)C2=C([O-])C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1
",4.43112,0.510774576113,2.9978679248105418
"O=C(c1ccc(C(F)(F)F)cc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
",5.6962,0.381595557618,2.270700458077556
"OCC[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)CC[NH+]1C1CCCC1
",-0.1492,0.764416501871,4.4161976504566764
"C[NH+]1CCN(CCCNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)CC1
",1.904,0.565013345822,3.2948407547374305
"CC[NH+]1CCN([C@@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)CC1
",0.15574000000000002,0.8288384116609999,3.86074356504704
"CCOc1cc(N2CCC[C@H](c3nccs3)C2)ccc1[N+](=O)[O-]
",3.834,0.594986793898,2.8664463403966884
"CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(CC)CCO2
",3.04902,0.790750398213,2.2993146452543787
"N=C1/C(=C/c2cccc3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N12
",5.14407,0.6008324122909999,2.5634887829365844
"CNC(=O)Cc1csc(Nc2nc(C)cc(C)n2)n1
",1.58204,0.894619281427,2.3723052570223397
"OCC1(COc2ccc(Cl)cc2Br)COC1
",2.4902,0.927716536122,2.492393580243437
"CCOC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
",0.643,0.8348015625380001,1.9739148361224856
"CCCc1ccc(N2C[C@@H](C(=O)Nc3cc(C)on3)CC2=O)cc1
",2.92712,0.907870646923,2.571880671289467
"Cc1cc(N2CCCC[C@H]2C(=O)[O-])ncc1[N+](=O)[O-]
",0.40702,0.591126098834,3.3189496475799705
"CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)[C@@]2(C)CC2(Cl)Cl)c2ccccc2)c1
",4.6961,0.3994715883560001,3.0207780673919133
"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cnccn1
",1.4032,0.8662151715340001,2.1844044322763168
"CCC[C@@H](C)[C@@H](CC)[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",2.8193,0.8069046890100001,5.694246379421951
"Cc1ccsc1C(=O)OCc1ncc(-c2ccccc2)o1
",4.06852,0.656327905715,2.156385360659156
"N#CC1(C(=O)NCc2nc3ccc(F)cc3[nH]2)CCC1
",2.01208,0.900800616473,2.540919092094734
"O[C@@H](C1CC[NH+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1)C(F)(F)F
",2.1733,0.823221069093,5.010045518239057
"COC(=O)c1ccc(C[NH+](C)CC(C)(C)O)cc1F
",0.3979,0.778006861565,3.79851416829003
"CC[C@@](C)([C@@H](N)c1ccc(C)cc1)[NH+](C)C
",1.3080200000000002,0.797697179012,4.026808674190942
"COc1ccc(C(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1
",2.2708,0.256731623334,2.4908883189870132
"O=C(Nc1ccccc1SC(F)F)C(=O)NC1CCCCC1
",3.3887,0.64494745852,2.2006119427946977
"CCC[NH+]1CCCN(C(=O)NCCc2ccccc2[N+](=O)[O-])CC1
",0.8475,0.606718377213,3.8107327074885617
"Cn1c(=O)c2c(nc(CN3CC[NH+](C)CC3)n2Cc2ccccc2)n(C)c1=O
",-1.1877,0.648767711877,3.20953003735984
"C[C@H]([NH2+]CCC(=O)Nc1ccccc1)c1cccnc1
",1.7348,0.846056848267,3.1747737734726
"CCc1nn(C)c2c1nc(N)n2CCCCn1cc[nH+]c1
",1.0104,0.69697569813,4.0075036204321695
"C[C@@H](NC(=O)C(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)CCCC2
",3.4473800000000003,0.801217476921,2.6638633983917472
"CN1C(=O)C(=C(N)NC(=O)c2ccccc2)C(=O)N(C)C1=O
",-0.3629,0.592646362315,2.424281114683497
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](C)[C@H](C)C2
",1.8065,0.752414879961,3.8839261274343775
"CCN(C[C@@H]1CCOC1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1
",0.9053,0.8412566480179999,3.80829761584205
"CC/[NH+]=C(/NC[C@@H](c1ccccc1)C(C)C)N1CC[C@@H](O)C1
",0.5389,0.560397683271,3.887884548585197
"CCc1nc2n(n1)CCC[C@H]2NC(=O)CCc1c[nH]c2ccccc12
",2.9057,0.745201187464,3.0171777001413123
"CC(C)c1cc(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)on1
",3.2105,0.580328550028,2.3897696308254712
"O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)[C@@H]1CCCN(c2cnccn2)C1
",4.1841,0.461398663334,3.25947962150855
"CC(=O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1C
",3.56072,0.660155271036,2.249094092094735
"Cn1cc(NC(=O)CCc2cccc(Cl)c2)c(-c2ccccc2)n1
",4.3118,0.721291392927,1.9797358140234635
"CCN(C(=O)COC(=O)c1cccs1)c1cccc2ccccc12
",4.1112,0.632438068262,2.096143840779316
"O=c1[nH]c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccsc12
",3.7759,0.453890231623,3.229225907519
"CC[C@@H]1CCC[C@@H](N2CCC(=O)N3CCC[C@@H]3C2=O)C1
",2.1785,0.778995835372,3.366732463545944
"COc1cc(C=NNc2nnn[n-]2)cc(Br)c1OC(C)C
",1.8331,0.628744341826,3.572695510914569
"CC[C@H]1CC[C@H](N2CCO[C@H](c3ccco3)C2)C1
",3.2316,0.80924170104,3.5438842673952173
"FC(F)Oc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCC4
",4.0961,0.53263250819,2.5867370106761167
"CCCCCC[C@]1(C)NC(=O)N(Cc2csc(C)n2)C1=O
",3.2324200000000003,0.611326291794,2.9006116780889286
"CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3cccc[nH+]3)CC2)cc1
",2.115,0.557328161469,3.2646782078076324
"O=C(COc1ccc(Cl)cc1[N+](=O)[O-])Nc1cccnc1Cl
",3.3141,0.501929447424,2.0056133950177792
"Cn1cc(S(=O)(=O)NCc2ccnc(OCC(F)F)c2)cn1
",0.9375,0.827353667252,2.6484653496205532
"COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Cc3cccs3)c2)cc1
",3.7387,0.6123750760610001,1.922284802996863
"CN1CC(=O)N(Cc2nnsc2NN)CC1=O
",-1.3757,0.539469450466,3.0829264836408834
"Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1
",3.72042,0.675673662884,2.5768202802636804
"Cc1cc(Br)c(O)c(C(=O)Nc2cnn(C(C)C)c2)c1
",3.49282,0.880116925485,2.3660670774427204
"Cc1ccc([C@H](C)NC(=O)C2CCN(C(=O)c3cnoc3C)CC2)cc1F
",3.16014,0.88076255059,2.7578382635266103
"Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cnn1C
",4.16872,0.598406166747,3.79369860727506
"COC(=O)c1sc2nc(C)nc(NC[C@H](O)c3cnn(C)c3)c2c1C
",1.97374,0.673505829656,3.1321375846879755
"COc1ccccc1-c1cc(CN(C(=O)c2cccc(F)c2)C(C)C)no1
",4.5401,0.61279355378,2.227680820137616
"Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl
",2.35408,0.908247783062,2.651984150625108
"Nc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccccc2)n1
",2.3685,0.623802328352,2.170619586221872
"COCC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.5564,0.587345654154,4.137551715708836
"CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CC[S@@](=O)C(C)(C)C2)cc1
",0.0547,0.7384850523459999,4.604668991735627
"O=C([C@H]1CCCN(c2ccc(-c3ccco3)nn2)C1)N1CCc2ccccc21
",3.5423,0.6850869494769999,2.8307786415319747
"CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cnn(C)c1
",1.8272,0.932515069437,3.3402922034281213
"CS(=O)(=O)Cc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1
",2.914,0.658620076921,2.3092141048482766
"O=[N+]([O-])c1ccccc1SNCc1ccco1
",2.9847,0.496595346277,2.560441778072896
"C[NH2+]C[C@@H]1C[C@@]12CCCc1ccc(OC)cc12
",1.4824,0.847318848941,4.475605361806607
"Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1
",4.3009,0.631896427816,2.152108907343079
"O=C(Cc1ccon1)N1CCN(c2ncnc3ccsc23)CC1
",1.5706,0.7325244012209999,2.6563499539693094
"CCNC(=O)CS(=O)(=O)c1ccc(C(C)C)cc1
",1.7198,0.891817948549,1.9424567721457608
"Cc1cc2oc(=O)cc(CC(=O)N3CCc4ccccc4C3)c2cc1C
",3.53724,0.6507903351150001,2.2341829198170906
"CC(=O)c1cc(Cl)cc(C[NH+](Cc2cccnc2)C(C)C)c1[O-]
",2.0047,0.827354689436,4.120091195541545
"O=C(COc1ncnc2scc(-c3ccccc3)c12)N1CCc2ccccc21
",4.3264,0.5013250576120001,2.3030351628276295
"CC(C)CCCNC(=O)NNC(=O)c1cc(Br)c[nH]1
",2.1574,0.493922653009,2.4385803044712624
"CC(=O)N[C@@H]1CCCN(C(=O)c2cc(C)cc(F)c2)C1
",1.87482,0.903310990766,2.493252712464644
"CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C
",5.59662,0.396846179406,2.5079244902141724
"N#C[C@@]1([C@H](O)c2cc(Cl)ccc2Br)CCc2ccccc21
",4.54368,0.814451895635,3.567348408583776
"CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)OC)c1C
",3.33362,0.818731167132,2.157293619127678
"O=c1c2sccc2ncn1C[C@H]1[NH+]=c2ccc(F)cc2=[NH+]1
",-2.9626,0.553869353897,4.505703816193899
"Cc1nn(C)c(C)c1C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",0.46554,0.8371449378829999,3.399250377979232
"CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4cccc(OC)c4)n3c2c1
",3.4104,0.424491753863,2.8630063517768316
"CC(C)(C)Oc1cc(C(=O)Nc2cc[nH+]cc2[O-])ccn1
",1.3989,0.933449080049,3.7368778379388012
"O=C(CSc1ncccc1Cl)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",3.962,0.7139299368880001,2.7901890381158125
"CN(C(=O)COCCOc1ccccc1)c1cccc2ncccc12
",3.2932,0.6106781865209999,2.0859993921302777
"COc1ccccc1N1N=C(C(=O)c2ccccc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]21
",4.27412,0.391436971728,3.2448715797271634
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)Nc1ccccc1[N+](=O)[O-]
",1.4278,0.6557408102560001,4.883064576498112
"C#CCN(C(=O)c1ccc(S(=O)(=O)NC)cc1)C1CCCCC1
",2.0028,0.841989905565,2.321695542204603
"CS[C@H]1CCC[C@@H](NC(=O)N(C)Cc2nccn2Cc2ccccc2)C1
",3.747,0.815792552501,3.24450322676781
"Cc1c(N)cccc1SCc1ccc(Cl)cc1[N+](=O)[O-]
",4.43112,0.375545111676,2.2713580331536747
"C[C@@H]([C@@H](C)[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1)N1CCOCC1
",1.6978,0.904330399349,4.177489275499065
"CCc1[nH+]ccn1CC1CC[NH+](CC(=O)N2CCCc3ccccc32)CC1
",1.1389,0.855909553567,4.2622866239607085
"C[C@@H]1CCC[C@@]1(C[NH3+])C(=O)[O-]
",-1.2154,0.575757793362,5.137699792434269
"C[C@@H](C(=O)Nc1nccs1)[NH+](C)CCOc1cccc(Cl)c1
",1.7172,0.8128875971899999,3.847353283076513
"Cc1cc(NC(=O)c2cccn(CC(=O)Nc3nc4c(s3)C[C@H](C)CC4)c2=O)no1
",2.61702,0.644053775017,3.0523655199471422
"CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(F)(F)F)cc3)CC2)cc1
",3.7122,0.82016033021,2.0005196223759256
"FC(F)(F)[C@@H]1CCC[C@H]([NH2+]Cc2cc3ccccc3o2)C1
",3.6173,0.897715736514,4.081256896197857
"CCS(=O)(=O)CCN(C)C(=O)Cc1c[nH]c2cc(Cl)ccc12
",2.2569,0.876858162043,2.448741049494449
"CC(C)Oc1c(Cl)cccc1NCc1nnc(C(C)(C)C)o1
",4.4198,0.844366825128,2.5705202802636795
"CN(CCCc1cnn(C)c1)C[C@@]1(O)C[NH2+]CCOC1
",-1.3908,0.7132989254090001,4.265347611250069
"CN(C)c1ccc(CNC(=O)Nc2cccc(OC(F)F)c2)cc1
",3.6757,0.823726054348,1.951314089868319
"Cc1ccc(-c2nc(NC(=O)c3ccccc3)sc2NC(=O)c2ccco2)cc1
",5.21612,0.460877757873,2.090243492949797
"CCCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
",3.8637,0.416911425473,2.415375141899659
"Cc1cc(C)n([C@H](C)CC(=O)OCC(=O)c2ccc(Cl)cc2)n1
",3.53054,0.584666347507,2.6393878988382475
"C[C@@H](C(=O)NCC(F)(F)F)[NH+]1CCc2ccccc2CC1
",0.7371,0.8625278758120001,3.945564197982828
"Cn1cnc(CNCc2sc(Sc3ccccc3)nc2Cl)n1
",3.366,0.723501938053,2.918624559109833
"O=C(Nc1cc(F)ccc1F)N1CCC(c2ccc(O)cc2)CC1
",4.0819,0.83812799687,2.0045805415465807
"CNC(=S)NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl
",3.3726,0.541488996423,2.440670782589219
"CCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccccc4C)ccc1c23
",3.89602,0.634801513549,2.273291870917822
"c1ccc([C@@H]2C[C@H](c3ccco3)n3cnnc3N2)cc1
",3.0174,0.765979425635,3.5854298403878935
"O=C(NCc1ccccc1Br)c1nc[nH]n1
",1.4972,0.903841725236,2.7301100138098704
"Cc1cccc(C)c1-n1nnnc1C[S@@](=O)c1nncn1C(C)C
",1.75934,0.704772655404,3.5548952319702263
"C[C@@H](C(=O)N1CCCc2ccccc21)[S@@](=O)Cc1ccc(F)cc1F
",3.5814,0.8121243624369999,3.2210037427115594
"Cc1cc(C)c(C)c(OCC(=O)N/N=C/c2ccccc2Cl)c1
",3.79436,0.6492085215110001,2.064825590281526
"CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1
",4.5241,0.394526554407,2.3238066756303692
"Cc1ccn(-c2ccccc2NCc2ccccn2)n1
",3.18782,0.775115509397,2.100148911427942
"CCc1cccc(NC(=O)N[C@H](C)[C@@H](O)c2ccc(OC)cc2)c1
",3.5012,0.742753734698,2.63926590753986
"CCN(CC)C(=O)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])o1
",3.6683,0.507431842275,2.470616423376482
"CCN(CC)C(=O)CCC(=O)NNC(=O)c1c[nH]c2ccccc12
",1.5775,0.7082141708600002,2.1694178786168834
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccc(N3CCCNC3=O)c2)C1
",0.7455,0.841247435414,3.7414167122964352
"CC(C)Sc1ccc(S(=O)(=O)N(C)C)cn1
",1.8324,0.7802882762090001,2.3386100138098715
"CCCNC(=O)c1ccc(NC(=O)N2CCC[C@H]2c2ccccc2)cc1
",4.1954,0.814684326558,2.264333175767636
"Cc1cc2nc(C[NH2+]C(C)C)[nH]c2cc1C
",1.6515400000000002,0.814925449704,3.345439384439241
"CCC[NH2+][C@@H](C)c1cnc([C@@H]2CN(CC)CCO2)s1
",1.5707,0.8698454376989999,4.496609142367127
"CCOc1ccc(NC(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)cc1F
",2.7017,0.8437032063459999,3.0022167790564036
"Cc1noc(C(C)C)c1C(=O)NCc1ccc(C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
",3.09722,0.7945002521310001,4.105480761256751
"C[C@@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]([NH2+]CC#N)CC[C@H]12
",2.84558,0.758970772122,5.0164568215847405
"C[C@H](Sc1ncc2ccccn12)C(=O)NC12CC3CC(CC(C3)C1)C2
",3.8999,0.818443987552,4.249324365786759
"CCc1c(C)[nH]c2cc([C@H]3CCCN(C(=O)C(C)C)C3)nn2c1=O
",2.25542,0.94028170977,3.4357393714128737
"C[C@@H]1CN([C@H](C[NH3+])CC(N)=O)CCCO1
",-1.4169,0.640043643992,4.040070615957971
"CCn1c(CNC(=O)/C=C/c2ccc(C)c(Cl)c2)n[nH]c1=S
",3.25201,0.6399384862740001,2.4550799776155086
"CC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(=O)NCCc3ccccn3)CC2)c1C
",2.44024,0.7331867033030001,2.316102528358833
"NNC(=O)[C@H](CO)NC(=O)c1cccnc1
",-1.8378,0.289107698332,2.5164046931208386
"C[C@H]1C[C@H](C)CN(S(=O)(=O)/C=C/c2ccccc2)C1
",2.965,0.844572748038,2.953395063992671
"O=C(c1cccc2ccccc12)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1
",4.4618,0.5858668291879999,2.7270133958176945
"O=C1c2ccccc2S(=O)(=O)N1CCSc1nc2sccc2c(=O)n1-c1ccccc1
",3.384,0.322443999949,2.583722372573876
"CCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CC(C)(C)OC3
",3.744,0.5061983812449999,2.7797606744948453
"CC(=O)c1ccc(NC(=O)c2cc(C(C)C)nn2-c2ccccc2)cc1
",4.4506,0.663619614668,2.002184178610131
"C[C@@H](CC(=O)c1cccs1)NC(=O)[C@@H]1CCOC1
",1.8621,0.8338639956839999,3.1450448556037536
"C[C@@H]1CCc2c(sc3ncn(CC(=O)NC[C@H]4COc5ccccc5O4)c(=O)c23)C1
",2.539,0.6934935110189999,3.255442454392472
"CC(C)c1cc(N2CCC[C@@H](n3cccn3)C2)nc(C(C)C)[nH+]1
",3.1805,0.858006611172,4.052964027325144
"C[NH+](Cc1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1
",0.9072,0.914829173823,4.16105291731097
"C[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
",3.6527,0.729667293433,2.600541976528767
"[NH3+]C[C@]1([C@@H](O)c2ccc(SC(F)(F)F)cc2)CCOC1
",1.9805,0.8408222683419999,4.132056273954326
"CC(C)Sc1c(S)cnn(C)c1=O
",1.5695,0.607249662025,3.3155126006875584
"Cc1nc(CCNS(=O)(=O)c2ccc(OC(C)C)cc2)cs1
",2.75972,0.83672136471,2.1142012890909183
"COc1ccc(OC)c([C@@H](C)Nc2ncccc2[N+](=O)[O-])c1
",3.1801,0.641798259214,2.543055936302837
"COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(I)c1OC
",0.3699,0.379869697902,3.9927323784058792
"C[C@H](NC(=O)N(CCCCO)C1CC1)C(=O)N1CCCC[C@@H]1C
",1.7224,0.705579325189,3.137435136651608
"COc1ccccc1-c1cc(=O)c2c(=O)n(-c3ccc(F)cc3)[nH]c2[nH]1
",2.8218,0.591601278686,2.497879177613349
"O=C(Cn1nc(-c2ccccc2)c2ccccc21)N1CCN(c2ccccc2F)CC1
",4.1912,0.483065574207,2.09728375432091
"CC(C)(C)OC(=O)N1CCC[C@@H](CC[NH2+][C@H]2CCOC2)C1
",1.3759,0.8621014455079999,4.097944757997073
"[NH3+]CC[S@](=O)C1=c2ccccc2=[NH+][C@H]1c1ccc(F)cc1
",-1.6204,0.7431272177770001,4.794024588505549
"COC(=O)c1cc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1Cl
",4.6858,0.620430337736,2.317396239235114
"CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CN(C(=O)c2ccccn2)CCO1
",3.3386,0.6405123039639999,2.976480694208595
"FC(F)(F)C[C@H](Nn1cccc1)c1ccccc1
",3.7253,0.854353320142,3.1256723430651188
"COc1c(C)cc(CN2CCS(=O)(=O)[C@@H](C)[C@@H]2C)cc1C
",2.31944,0.86051044515,3.56654969839566
"Cc1ccc(C(C)(C)C)c(OCC(=O)c2nc(C)c(C(=O)[O-])s2)c1
",2.68264,0.774577933704,2.8835556405284795
"C[C@H]1C[NH+](CCC(=O)N(C)C[C@H](O)c2ccccc2)Cc2cc(Cl)ccc2O1
",2.0879,0.779380078186,4.202925663132343
"CCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccc(OCC)c(Cl)c1
",4.63448,0.426144146298,2.381476204683892
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1
",3.24008,0.825430016275,3.2534186157168885
"C=CCSC1=NC(=O)C2=C3C[C@@](C)(CC)OC[C@H]3SC2=N1
",3.2013,0.737610383494,4.835365096980125
"C[NH+](C)C(C)(C)COc1cc(CCl)c2ccccc2n1
",2.2755,0.8579924445139999,3.2798766345522767
"O=C([C@H](c1ccccc1)n1cnnn1)N1CCN(c2ccc(F)cc2)CC1
",1.7504,0.709075421101,2.68989232389662
"CO/N=C/c1ccc(C(=O)N2CCN(Cc3cc(C)on3)CC2)cc1
",1.92132,0.616799257258,2.3095550823304887
"COc1ccc(-c2nnc(S)n2/N=C\c2ccc(Br)cc2)cc1
",3.8871,0.526566975574,2.3001705422046044
"CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)cc1C
",3.49412,0.837670322771,1.9373427771110965
"C[NH+](Cc1c(Cl)ccc2cccnc12)C[C@@H](O)C1CC1
",1.6738,0.8865969965870001,4.070256214014266
"COC(=O)[C@@H]1CCN(C(=O)CCCc2ccc(C)s2)c2ccccc21
",4.07272,0.729896175377,2.874980959317021
"O=C(NCc1ccco1)c1cc(-c2ccncc2)[nH]n1
",1.9947,0.7614984429989999,2.275178376877749
"COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](C[C@H]2CCCO2)c1N
",0.97112,0.335600960419,3.4446487325637136
"Cc1cc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1
",5.31994,0.400262561534,2.501507002844928
"COc1ccccc1C[C@@H](C)Nc1ccc(C#N)cn1
",3.00498,0.8948832258239999,2.5503945748128203
"CC[C@@H](C)[C@@](C)(O)CNC(=O)Nc1cnn(-c2ncccn2)c1
",1.5809,0.756499203769,3.545699010277982
"Cc1cccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1
",5.16372,0.546278289146,2.7540451496297944
"[NH3+][C@@]1(CO)CC[C@@H](N2CCC(C(F)(F)F)CC2)C1
",0.7862,0.7895906693629999,4.220550978052735
"CCC(=O)Nc1ccc(C)c(NC(=O)C(=O)NCc2cccc(C#N)c2)c1
",2.4701,0.707220506598,2.062383807991868
"Cc1ccnn1CCC(=O)N1CCC(c2cnccn2)CC1
",1.7778200000000002,0.869246586656,2.5100872994944514
"C[C@@H]1CCc2nc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)sc2C1
",4.9143,0.600334652213,3.452894776499898
"CCCOC(=O)Nc1c(C)cccc1C
",3.26194,0.8121308072679999,1.7577323683348762
"CCN(Cc1cnc(Cl)s1)C[C@@H]1COc2ccccc2O1
",3.4584,0.82528092823,2.9925552663830537
"Cc1ccc(-c2ncco2)cc1NC(=O)NCC(C)(C)c1ccncc1
",4.14432,0.6966005526860001,2.5115906121247833
"CCOC(=O)CNS(=O)(=O)c1cc(Br)sc1C
",1.66042,0.833229963707,2.399192735686709
"CCOc1ccc(OCC)c(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1
",3.2136,0.798292630446,2.574675179925638
"C[NH+](Cc1nnnn1C1CC1)C1CCCC1
",-0.0347,0.8006570461329999,4.314458569679063
"CCC[NH2+]CC(C)(C)COc1ccc(F)cc1
",2.2041,0.7285394338869999,3.1995258289763986
"CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2
",2.8087,0.597618160148,2.3713444077995263
"CC(=O)Oc1ccc(Br)cc1-c1ccccc1
",4.0414,0.59393683467,1.667455043379018
"O=C(NCc1cc2ccccc2o1)N[C@H]1CCc2ccccc21
",3.9195,0.7446219576850001,2.544064563350206
"O=C(Cc1cccs1)N[C@H]1CCc2c(O)cccc21
",2.7999,0.897454215942,2.6712929934648546
"C[C@H](NC(=O)[C@H]1C[C@@H]1C)c1ccc(Cl)c(Cl)c1
",3.8266,0.8621736800049999,2.835140415986966
"Cc1noc2ncnc(N3CCC[C@@H](C(=O)NC4CCCCC4)C3)c12
",2.59152,0.919612087145,2.909940186969552
"N#CCCN(C(=O)c1ccccc1Cl)C1CCCCC1
",4.028580000000002,0.8099503079620001,2.0900048642173488
"CCc1nn(C)c(C[C@@]2(C(C)(C)C)CCC[NH2+]2)c1Br
",2.4296,0.907952369035,4.441458801774194
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccc([S@](C)=O)cc1
",2.2757,0.676988352026,3.2004641840433203
"CC1(CNC(=O)N2CCC([NH+]3CCCC3)CC2)Cc2ccccc2C1
",1.6442,0.8682060573100001,3.795834376324168
"C[C@@H]1CN(C(=O)Cn2cc(-c3ccccc3)nn2)C(C)(C)CO1
",1.971,0.8735877434999999,3.1119751515855008
"Oc1ccccc1C[NH+](Cc1cncs1)C1CCCC1
",2.3764,0.8871842219310001,4.105988879348606
"O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCN(Cc2ccccc2)CC1
",2.2222,0.5706115025330001,2.279798158612317
"Cc1ccc2c(c1)C[C@H](C[NH2+]C[C@@]1(C)CCCO1)O2
",1.4310200000000002,0.899815021363,4.252720610898596
"C[C@@H]1C[NH+]=C(N2CCN(Cc3cnnn3C)CC2)S1
",-1.4954,0.757572011638,4.347923762695624
"COc1coc(C(=O)N2C[C@@H]3CC[C@H](C2)[NH+](CC=C(C)C)C3)cc1=O
",0.7339,0.8299619729209999,5.436528785649178
"COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(C)=O)C2)n1
",3.6166,0.390871646698,2.933852538658945
"CCn1c(SCC(=O)N[C@H](C)c2cccc3ccccc23)nnc1-c1ccco1
",4.6807,0.431219474875,2.675781179253772
"COCCCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccccc1Cl
",4.7818,0.588973199737,2.8382938166164084
"Cc1cc(Br)ccc1SCC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C
",3.75256,0.669161089501,2.25012747039019
"Cc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1
",3.10162,0.697489304059,3.001714472833166
"C[C@H](NC(=O)Nc1cnn(CC(F)F)c1)c1nc(C(C)(C)C)no1
",2.7114,0.866416115443,3.2755176500573064
"Cc1ccc(CC(=O)NCc2[nH+]ccn2CCc2ccccc2)cn1
",2.10722,0.7215706744320001,3.0021367999279605
"CCCCN1C(=S)N[C@H](OC)C1(C)C
",1.7277,0.728935396465,3.7542576690855096
"CCn1c2ccccc2c2cc(NC(=O)COc3ccc4c(c3)OCO4)ccc21
",4.5606,0.520457250851,2.095350532380955
"Cc1cc(C)nc(N2CC[C@H]([NH3+])[C@H](C)C2)n1
",0.55014,0.767863906809,3.839065317547584
"C[C@H]1CCC[C@@]([C@H](O)Cc2cc(Cl)ccc2Cl)([NH+](C)C)C1
",2.9902,0.862224361915,4.351987414092749
"COC(=O)C[C@H](NC(=O)Cc1ccccc1Cl)c1cccs1
",3.3646,0.8065771351000001,2.5042035993219973
"Cc1cc(C)cc(N2C(=O)C[C@@H](NNC(=O)c3ccncc3)C2=O)c1
",1.26494,0.65445092993,2.8074905708322646
"Nn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccco1
",0.6392,0.603743090131,2.8648954184907307
"C[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)C(C)(C)c1ccccc1
",2.3751,0.918488049595,3.903046180090152
"CCCN(C(=O)Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1
",1.96322,0.839908000825,2.5894742775584247
"COc1ccc(CNC(=O)Nc2cccnc2)cc1OC(F)F
",3.0133,0.847853951118,2.01316036468981
"C[C@H](c1cccc(OC(F)F)c1)[NH+](C)C1CCC([NH3+])CC1
",1.4168,0.8569987673530001,4.804092413439236
"Cc1ccc(CN2C[C@H](C(=O)NCCC3=CCCCC3)CC2=O)cc1
",3.35022,0.792460816007,2.663342768634463
"C[NH2+]C[C@@H]1CCC[NH+](Cc2ccc(C)o2)C1
",-0.42388,0.7423563209280001,5.533859175863181
"C[C@@H]1CCC[NH+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCC2)C1
",2.8983,0.749001909273,3.8912153945937016
"C[C@@H](CNC(=O)NCc1cccc(Cn2cccn2)c1)[NH+]1CCC[C@@H](C)C1
",1.4339,0.6975485899480001,4.188849263440051
"CN1C(=O)S/C(=C\NC2CCCCC2)C1=O
",2.0753,0.753955218413,2.6626346291944856
"COc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)c1
",3.2129,0.607331502659,3.0914254413208186
"CC(C)(C)SCC(=O)NNc1ccccc1[N+](=O)[O-]
",2.5696,0.639161232506,2.35351772180506
"C[C@@H](C[C@@H](O)c1ccco1)NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.1615,0.785851835511,5.07475626765474
"COc1ccc(NC(=O)[C@@H](C)S(=O)(=O)[C@H](C)c2ccc(F)cc2)cc1Cl
",3.9907,0.768695176454,2.9575026553392387
"CC[NH2+]Cc1cnn(-c2cccc(Cl)c2)c1C(F)F
",2.5466,0.898811843177,3.3841429928713964
"Cc1nc(CN2CCN(CCN3C(=O)NC(C)(C)C3=O)CC2)cs1
",0.8995200000000001,0.810610629243,2.453656684587033
"CC[C@H]1COCCN1c1cccc(F)c1C[NH3+]
",1.1828,0.870852499295,3.44614176814453
"CCn1c2ccccc2c2cc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)ccc21
",4.2267,0.444251142478,2.2725258981327703
"C[C@@H]1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)C[C@@H]1O
",1.1294,0.8822985804260001,4.042278287113564
"COc1ccccc1S(=O)(=O)NCCC(=O)N(C)C
",0.4518,0.8408751154649999,1.9214308439770047
"O=Cc1ccccc1OCC(=O)NC(=O)NCc1ccccc1
",1.9039,0.8028197714219999,1.8387118009458607
"CCC(CC)C(=O)Nc1ccc(COC(C)(C)C)cc1
",4.3764,0.802359865688,2.0344568210324643
"C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1cn(Cc2ccc(F)cc2)nn1
",2.8164,0.694942355724,2.6295670258384303
"O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCOc2cc(Br)ccc21
",4.4061,0.424811872324,2.3262325540389224
"C#CCNC(=O)c1cn2ccccc2n1
",0.6973,0.73611734347,2.5082103996625933
"COc1cc(OC)cc(C(=O)Oc2cc(C)cc(C)c2)c1
",3.5398400000000003,0.6217622660509999,1.8686186867451653
"O=C(NCc1ccc(F)cc1F)[C@H]1CCCN(c2nc3c(F)cccc3s2)C1
",4.2464,0.677572855176,2.7412075386589425
"CC(=O)Nc1cc(NC(=O)[C@H](CC(C)C)N2CCCCC2=O)ccc1C
",3.31912,0.8031119553489999,2.668896807403604
"COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(OC)ccc2F)c1
",2.2369,0.813111278034,2.0118398649391853
"C=CCNC(=O)CC(=O)N/N=C/c1cccc(Cl)c1
",1.4824,0.361863261655,2.2745331234954893
"Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
",4.12634,0.5293615838319999,3.0114603837572345
"COc1ccc(-c2nnn(CC(=O)Nc3cccc(Br)c3)n2)cc1OC
",2.7585,0.658603193089,2.0738931069272777
"c1ccc(-c2nn3c(-c4cccnc4)nnc3c3ccccc23)cc1
",4.0065,0.474996097958,2.120744159253567
"CCc1noc(CN(C)[C@H](C)c2nc(-c3ccccc3C)no2)n1
",3.18342,0.6774200234659999,2.970393340972725
"COC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1
",2.9671,0.8752352577570001,2.2789088724215585
"CCC[NH2+][C@H](c1cccc(C)c1)[C@H]1C[NH+]2CCN1CC2
",-0.40778,0.778333408203,5.990750251432093
"CC(C)(C)CC(C)(C)[NH2+]C[C@H]1CCCCC[C@@H]1[NH3+]
",1.9554,0.726437502814,4.803009278680678
"CCCCC1CCC(NC(=O)C(=O)Nc2cc(C(=O)NC)ccc2Cl)CC1
",3.5033,0.631534224942,2.187119192607252
"COc1ccc2c(c1)N[C@]1(COC3(CC[NH+](Cc4ccc(C)s4)CC3)C1)c1cccn1-2
",3.51462,0.6450269332680001,5.140521749357601
"NC(=O)[C@H]1COCCN1C(=O)c1occc1Br
",0.3684,0.8739174141789999,3.2170694890937934
"Cc1ccc([O-])c(CN2CC[C@](C)(C(=O)[O-])C2)[nH+]1
",-1.15538,0.713058080959,5.0771002865502055
"O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccccc1F
",2.9184,0.800969822028,2.0937620214945434
"C[C@@H](C(=O)Nc1nc(-c2ccccc2)cs1)n1c(N)nnc1SCc1ccccc1Cl
",5.1292,0.348888763755,2.804199341505333
"CCCc1nc(C(=O)N(CC)Cc2ccccc2C)n[nH]1
",2.72792,0.88341916534,2.4192850806668496
"O=C([O-])[C@H]1CCCN1C(=O)Cc1csc(-c2cccs2)n1
",1.155,0.857427750985,3.176618999043836
"COc1cc(CNC(=O)Nc2ccc(C(C)=O)c(C)c2)ccn1
",2.92292,0.8244846669499999,2.066852753743065
"CC[C@H](Cc1ccc(C)cc1)NC(=O)NNC(=O)c1cc(C)oc1C
",3.17016,0.718889782459,2.7264272167949994
"COc1ccc(C[NH2+][C@H](C)CSC)cc1Br
",2.2726,0.8740812717280001,3.832956791022936
"O=C(c1ccc(Oc2ncccn2)cc1)N1CCN(c2ccc(-n3cccc3)nn2)CC1
",2.812,0.480647538048,2.496633321343305
"CCc1ccc(C(C)(C)NC(=O)NCCC(=O)N2CCCC2)cc1
",2.7958,0.8366346849580001,2.1511636880313496
"COc1ccccc1CN1CCN(c2cnc3ccccc3n2)CC1
",2.9606,0.726675410379,1.9505504045758109
"COc1ccc(F)c(NC(=O)/C=C/c2nc3ccccc3s2)c1
",4.0959,0.706331601013,2.133143968778029
"CCOc1ncccc1C(=O)Nc1cc(F)c(N(C)C)c(F)c1
",3.0768,0.908287309415,2.255526586160647
"CNC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cccc(C=O)c2)c1C
",2.57312,0.789889457524,2.4548539726478413
"COC(=O)C(/C=C(/[O-])c1ccccc1)=N\c1ccc(OC)cc1
",2.3421,0.483180575769,2.764131015577384
"N#Cc1nccn1Cc1ccnc2ccccc12
",2.35128,0.6841888622519999,2.412876093626167
"CC(C)N1C[C@@H](C(=O)N2CCC(C(=O)[O-])CC2)CC1=O
",-0.7682,0.7111894990090001,3.1592291227210514
"COCCOCCOc1ccc(N)c(C)c1
",1.61902,0.570545686637,1.9428592445791024
"Cc1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)c1
",3.62562,0.644865173426,2.234863902419125
"COc1cc(Cl)c(C)cc1NC(=O)c1noc2c1CSc1ccccc1-2
",5.17002,0.646497382399,2.5066247077588795
"Cc1cc(=O)cc(C)n1-c1ccc(Cl)cc1C(=O)[O-]
",1.47124,0.842657861973,2.7898073145652407
"N#Cc1cccc(COc2cccc(NC(=O)CC3CCC3)c2)c1
",4.26598,0.829285892144,1.9467538742241324
"CCc1cnc(CCNc2ccccc2S(=O)(=O)C(F)F)s1
",3.3564,0.8194258246289999,2.5792232310833523
"CC(C)c1ccc([C@H]2CCCN2C(=O)[C@@H]2CC[C@H](C)O2)cc1
",4.041,0.812409948483,3.333875404732669
"CC[C@@H](CSC)N(C)C(=O)c1ccc(Br)cc1F
",3.8018,0.791463540232,2.992656958449734
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccc(Oc2ccncc2)cc1
",2.08828,0.8229567163179999,2.6426548794342644
"C=CCN1C(=O)/C(=C\c2c(NCCO)nc3ccccn3c2=O)SC1=S
",1.4859,0.444665172596,2.7617727982097087
"Cc1cc(/C=C2/CC[C@H](C3CCCC3)C2=O)c(C)n1-c1ccccc1
",5.64684,0.6502746626929999,2.866002384019078
"O=C(Nc1ccccc1-n1cncn1)C1CC1
",1.6158,0.875395827017,1.9439064562518595
"CCn1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)cc3)nc3c2c(C)nn3C)n1
",3.44092,0.469278339115,2.519455958244308
"CCn1c(=O)c(-c2noc(C(=O)NCc3ccccc3Cl)n2)nn(-c2ccccc2)c1=O
",2.0475,0.476389012403,2.4693399334356645
"CCCc1ncc(C(=O)Nc2cnc(Cl)c(C)c2)s1
",3.70472,0.8505978380920001,2.4877038056435303
"CCC[NH2+][C@@H](CC(C)C)[C@@H](C)OC
",1.4094,0.6487491513979999,4.7355099036025665
"CSCC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12
",1.9925,0.671807870879,4.5660719571299255
"O=C(c1cnc(Oc2ccccc2)cn1)N1CC[C@H](Oc2cccnc2)C1
",2.9574,0.68785499411,2.7722613404496883
"O=C(N/N=C/c1cccnc1)[C@H]1C=C(c2cccs2)N=N1
",2.4687,0.6941908631139999,3.5880628203837865
"C[C@H]1CCC[C@H](CC[NH+]2CCC(OC3CCOCC3)CC2)C1
",2.4457,0.8424666903650001,4.517778348928774
"CSc1nnc(NC(=O)[C@H](C)Oc2cccc(Br)c2)s1
",3.4285,0.628582249047,2.64777133883827
"NC(=O)Cn1c(SCc2cn3cc(Cl)ccc3n2)nnc1-c1cccs1
",3.0853,0.492335461289,2.664046720232891
"CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1F)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",2.7434,0.831912795804,3.690998264539191
"COc1cccc(C(=O)NNC(=O)[C@@H](C)Oc2ccccc2F)c1F
",2.2019,0.813187786591,2.5083924341863018
"Cc1ccc(C)c(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)c1
",4.36384,0.6310205952369999,2.0223809940352666
"COC[C@@H](C)NC(=O)C[S@](=O)c1ccc(Cl)c(Cl)c1
",2.2521,0.875126234837,3.1918123097879407
"N/C(=N/O)C1CCN(C(=O)Cc2cccc(F)c2F)CC1
",1.4923,0.387589454766,2.3352865912544503
"O=C(N[C@H]1CCCN(c2ccccc2)C1=O)c1c(Cl)cccc1Cl
",3.9188,0.868802911678,2.4448096305654867
"CCc1nc(CNC(=O)[C@@H](CC)n2cc(C(C)=O)c3ccccc32)cs1
",4.1303,0.61268854292,2.9740094834599433
"Cc1ccc(NC(=O)CS[C@H]2NN[C@@H]([C@@H]3C=C(c4ccccc4)N=N3)N2N)cc1Cl
",3.08882,0.504627758419,4.227913806061703
"CC(C)=C[C@H]1[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)C1(C)C
",3.568,0.6155699557769999,3.1897652376037087
"CC(C)n1cc(/C=N/NC(=O)CSc2nnc(N)s2)cn1
",1.1401,0.473863876854,2.8142032032222613
"COc1cccc(NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1
",3.4542,0.675560613881,2.380257529207878
"CCCc1cc(NC(=O)c2ccc(-c3cccs3)nc2C)n(C)n1
",4.05682,0.733982967615,2.4536968311393395
"O=C(NCCC1=CCCCC1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",4.2005,0.693785941754,4.168457263236773
"O=C1CCC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)=NN1
",0.5001,0.739873297955,2.704733231667402
"COc1ccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1
",2.8825,0.760639452864,2.7144407641350017
"Cc1cc([C@H]([NH3+])[C@@H]2CCO[C@@H]2C)sc1Br
",2.5270200000000003,0.891489832137,4.93294789103663
"CCOC(=O)C1=C(C)C(C(=O)OCc2ccccn2)=N[C@@H]1C
",1.8475,0.7807578910070001,3.1449005769081326
"COc1ccccc1N(Cc1ccccc1)S(C)(=O)=O
",2.6614,0.847358128829,1.7546306305562729
"C#CCOc1ccc(Br)cc1C[NH2+]CC1CC1
",1.9345,0.802051137683,3.5501367741482484
"CCc1sc(C(=O)N(C[C@H]2CCCO2)c2ccncc2)cc1C
",3.83972,0.8100815339049999,3.025286899837248
"CC[C@@H](C)CN(CC)c1ccc(C[NH3+])c(C)c1
",2.60932,0.8047358087659999,3.417478348412088
"CNc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1
",1.4872,0.847583158465,2.273691581840556
"CN/C([O-])=C(\C#N)C(=O)Cc1ccc(OC(F)F)cc1
",0.71448,0.479581780755,3.0041542569298985
"CN(CC(C)(CO)CO)c1nc(-c2cc(Cl)cc(Cl)c2)no1
",2.4705,0.8356213998700001,3.0474418187252184
"O=C(NNC(=O)C1CC1)c1cc(F)ccc1Br
",1.7592,0.823906243249,1.9601983544158053
"C[C@@H]1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2S1
",4.8976,0.314323653365,2.8149400386589445
"COc1cccc(CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c1OC
",2.7271,0.703919965704,1.9742462588010772
"OCc1ccccc1N1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1
",2.4372,0.803716522248,4.3237298833781574
"CS(=O)(=O)C[C@H](NC(=O)NCCC(F)(F)F)c1ccccc1
",2.0239,0.8372990293520001,2.767165150400769
"Cc1ccc(S(=O)(=O)N(CC(N)=O)c2cc(C)ccc2C)cc1
",2.29246,0.913584965892,2.011758879673586
"CN(C)C(=O)CNc1ncnc2sc3c(c12)CCCC3
",2.0702,0.944030495938,2.4538453500473083
"NC(=O)c1cc([N+](=O)[O-])cn(C[C@@H](O)c2cccc(F)c2)c1=O
",0.7281,0.629921077329,2.848807111883266
"Cn1c(-c2nc(C(=O)Nc3ccc4c(c3)OCCO4)cs2)cc2ccccc21
",4.3253,0.541191672385,2.3449424414731688
"CC(C)N[C@@]1(C(N)=O)CC[C@@H]([NH+](C)CC2CCC2)C1
",0.0758,0.656064699336,4.8842840446392515
"CC(C)Cc1nnc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)s1
",4.3027,0.634055221236,2.1176600507942234
"Nc1ccc2c(c1)CN(C(=O)N1CCCCC1)CC2
",2.2328,0.728162464791,2.153133419048993
"Cc1ccc(-c2nc(CNC(=O)C(=O)Nc3ccc(F)c(C)c3)co2)cc1
",3.35244,0.6798743705850001,2.1956360832955117
"Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1)N(CCCOC(C)C)C3=O
",4.7701400000000005,0.52998727274,2.8245578728883185
"Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccn5)no4)ccn3n2)cc1C
",3.27314,0.453713359221,2.6145668709344765
"C=CCC[C@@H](C)OC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1
",3.169,0.569724886345,3.230283489604449
"COc1nc(C(=O)N[C@@H](C)CN2CCOCC2)cc2ccccc12
",1.6939,0.911609996012,2.675909787952854
"N#Cc1cccc(C[NH2+][C@@H]2CCOc3ccc(Br)cc32)c1
",2.90798,0.923018524896,3.6652422777323608
"CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1ccc(F)cc1
",3.2664,0.598350403371,2.113189823143676
"CC1CC[NH+]([C@@H](C)CNC(=O)N(C)C[C@@H]2CCCO2)CC1
",0.5101,0.7923345760580001,4.449097300369956
"Cc1cccc(CN2CC[NH+](Cc3nc(-c4cccs4)oc3C)CC2=O)c1
",2.4472400000000003,0.737204660389,3.799082878911226
"Cc1cc(C(=O)Nc2cccc(NS(N)(=O)=O)c2)ccc1F
",2.00182,0.8058659900849999,1.9200095110329105
"O=C(NCCc1ccccc1F)C(=O)Nc1cccnc1Cl
",2.1715,0.6716425191590001,1.9996953174845231
"C[C@@H](O)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1
",4.442,0.555362197032,3.9115620427087765
"O=C(c1cc(=O)c2ccccc2o1)N1CCOCC1
",1.2654,0.782369846593,1.99276726520284
"C[C@@H]1CCC[C@@H](NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)C1
",2.4358,0.86683494423,2.7003610295087523
"COc1ccc(N2C(=O)[C@@H](C)[C@H](Cc3ccc(C)cc3)C2=O)cc1
",3.37182,0.794995199112,2.7461189500197687
"CCOc1ccccc1[C@@H](CC)NC(=O)NCC(C)C
",3.4916,0.7839539221070001,2.4246034816954123
"C[C@H](CNC(=O)C(=O)Nc1c(F)cccc1F)Oc1ccc(F)cc1
",2.6261,0.810643114637,2.5384205278317857
"O=C1N=C(SCc2ccccc2Cl)N=C2N=NC=C12
",3.2176,0.8261864542309999,3.3090103421259154
"CCC(=O)N1CCS[C@]12C(=O)N(Cc1cccc(F)c1)c1ccc(OC)cc12
",3.5193,0.769954635254,3.4452991782248468
"CC(C)CCN(C)C(=O)NC[C@H](C)[NH+]1CCc2sccc2C1
",1.7651,0.828040385238,4.462036771666188
"CN1C(=O)c2ccc(Cl)cc2N[C@H]1c1cnc[nH]1
",2.2594,0.830520343355,3.2736768679519965
"C/C=C/C[NH+]1CCN(Cc2ccccc2)C[C@H]([O-])C1
",-0.3079,0.7796694551209999,4.5485877437657285
"C[C@H]([NH2+]CC(=O)NCC(F)(F)F)c1cccs1
",1.051,0.833965171656,3.931655271489012
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
",3.26022,0.666738834797,3.1057195569467257
"CC[NH2+][C@@H](C)[C@H]1CCCC(C)(C)CC1
",2.5647,0.669835423345,4.348461432308026
"CC[C@H](NC(=O)C1CCC(C[NH3+])CC1)c1ccc(Br)cc1
",3.0647,0.829091971803,3.0547242663189342
"CCN1CCOc2ccc(NC(=O)COc3cccc(OC)c3)cc2C1=O
",2.5672,0.8438190137780001,2.1032090787211377
"Cc1cccc(Cn2cc(/C=C3/C(=O)N(c4ccc(F)cc4)C(=O)N=C3[O-])c3ccccc32)c1
",4.44612,0.410994764013,2.789696873549108
"CCC(CC)C[NH+](CC)C[C@@H]1Cc2ccccc2S1
",3.0444,0.7939520967970001,4.416637347495332
"CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N(C)Cc1ccccc1
",2.7096,0.815452274974,2.5841883224618254
"COc1ccc([C@H]2C[C@@H](C)[NH+](Cc3ccccc3NC(C)=O)C2)cc1
",2.6145,0.8767000634200001,3.9000591114931495
"CN(CCNC(=O)c1cnc(-c2ccncc2)nc1)S(C)(=O)=O
",0.1598,0.826781356874,2.3575981864353714
"C[C@H]1CCC[C@H]([NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)C1
",2.7592,0.8904768130480001,3.9026309292236783
"COc1cccc(C(=O)OCCc2nc3ccccc3s2)n1
",3.0994,0.668717941573,2.2170074918021427
"Cc1cccc(NC(=O)CCCCCN2C(=O)[C@@H](C)SC2=S)c1C
",4.05114,0.5642913887169999,2.7522848259583266
"CC[C@H](C)C(=O)NCC(=O)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",1.5719,0.5543033240349999,2.8096955911459394
"CC(=O)N[C@H](C(=O)Nc1ccc(C(=O)N(C)C)c(C)c1)C(C)C
",1.7960200000000002,0.8745299692,2.422459766970116
"COc1ccccc1/C(C)=C/C(=O)N(CCC#N)C(C)C
",3.24918,0.742103596853,2.4597132560597004
"CC(=O)c1ccc(C(=O)N[C@H](C)c2cnn(-c3ccccn3)c2C)s1
",3.33082,0.700171412203,2.859271230172924
"C[C@@H](CO)CSCC[C@@H]1CCCC[NH2+]1
",0.8540000000000001,0.65889817862,4.88359924607321
"Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1
",1.1667,0.493552564677,2.7385386863429613
"C[NH2+][C@H](c1ccc(C)cc1)c1cccc(C(F)(F)F)c1F
",3.43552,0.818691484587,3.391989606331286
"COc1ccc(C[C@H](C)CNC(=O)Cc2c(C)noc2C)cc1
",2.83754,0.846903086256,2.5484548631239607
"C[C@H](N[C@@H](C)[C@@H](C)c1ccccc1)c1nc(-c2ccncc2)cs1
",5.0479,0.655960044022,3.2763887786046557
"COc1ccc(OCc2nc(C(=O)NC(C)C)co2)cc1
",2.4004,0.884227144534,2.0215531380332123
"O=C(NCc1ccco1)NC[C@@H](C(=O)N1CCOCC1)c1ccccc1
",1.7214,0.830944167528,2.6576977425692547
"CC[NH+]1CC[C@H](CN[C@@H]2CC[NH2+]C2)C1
",-2.1636,0.502464556101,6.487249579313219
"CCOc1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
",1.101,0.522650779551,2.6568856886102594
"Cc1ccc(Nc2ncnc(N3CCCC[C@H]3C)c2N)cc1Cl
",4.14302,0.850257339271,2.742949589455323
"O=C(Cn1cnc2ccccc2c1=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
",3.9055,0.430383549395,2.2698887847307105
"CC[C@@](O)(C(=O)OC)[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
",-2.4945,0.353692279101,4.397452003143213
"CC(C)(C)[C@@H](NCc1cc(=O)n2nccc2[nH]1)c1cccs1
",2.9611,0.770278285882,3.5398735745081007
"CC(C)(C)CC(C)(C)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O
",2.7109,0.795285105782,3.3990012290718923
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)Nc1nnc(C2CC2)s1
",4.1638,0.846020285742,2.7996500554316537
"C/C=C(/C)C(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1
",2.2197,0.654261623465,3.0996323221361832
"COCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=NCCc3ccc(C)cc32)C1
",0.98142,0.757119219977,3.829398711287919
"CC(=O)c1cccc(NC(=O)C2CCC(CNc3c(O)c(=O)c3=[N+]3CCOCC3)CC2)c1
",1.49,0.468623079599,2.9567930188118297
"CCCOC(=O)CCc1cccnc1
",1.9674,0.67462467385,1.8157882779998324
"Cc1sc2ncnc(Oc3ccc(C#N)cc3)c2c1C
",3.97212,0.688040551844,2.2742947427598597
"Cc1cc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)oc2c1
",4.32976,0.679603179408,2.9210438019881497
"CCN1CCO[C@@H](c2nc(N)cc(COC)n2)C1
",0.5984,0.8614302391259999,3.220317591933897
"COc1cc(C)c(CNC(=O)[C@@H]2CC(c3cnn(C)c3)=NO2)cc1C(C)C
",2.6699200000000003,0.8446620079170001,3.172676417372765
"C[C@@H]1CN(c2ccc(Nc3cccc(F)c3C#N)cc2)CCO1
",3.66608,0.914178703043,2.649447738998088
"CCNC(=O)[C@H](C)Sc1cc(C)ccc1N
",2.19392,0.626142564909,2.5710254281997127
"O=C(NCc1cccc([N+]2=CCCC2)c1)Nc1cncc2ccccc12
",4.0651,0.6748213373659999,2.9249327861669574
"CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[nH]c(=O)c21
",2.6119,0.676098833667,3.487643098249204
"COC(=O)Cc1cccc(OC(=O)c2cnn(C(C)C)c2C)c1
",2.70712,0.623487040795,2.288678234512295
"Cc1[nH]nc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)c1[N+](=O)[O-]
",1.4029200000000002,0.573261562333,3.0382314295011335
"CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1
",2.1711,0.466373541991,3.5969590291636657
"O=C(NCC[C@H](O)c1ccccc1)c1nc(C2CC2)n(-c2ccccc2)n1
",2.9982,0.6700790168540001,2.671026074177499
"COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2ccc(F)cc2)o1
",2.3259,0.81603756908,3.0432449658184675
"CN(C)C(=O)c1ccc(N2CC[C@H]([NH3+])C2)nc1
",-0.396,0.786830998275,3.3632554138073774
"Cc1ncn(C[C@H](C)[NH2+]CCc2c[nH]c3ccc(F)cc23)c1C
",2.31494,0.721506060296,3.7744923113488134
"Cc1cc(C)n(CC(=O)NNC(=O)Cc2csc(-c3cccnc3)n2)n1
",1.40854,0.668243665064,2.4252224208565916
"COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)c1
",2.0453,0.800828860542,3.037692366763564
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@@]21C
",3.9612,0.668530013634,4.519497676286036
"CNC(=O)c1cc(NC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)ccc1F
",3.5804,0.528524049797,2.7221822132151576
"COc1cccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1
",4.8214,0.5470082828339999,2.7558420381345474
"CCO[C@H]1C[C@H](NC(=O)NNC(=O)c2cccc(N(C)C)c2)C12CCC2
",2.0443,0.705285245937,3.802000451533321
"CNc1ccc(Br)cc1C(=O)c1ccccc1Cl
",4.3752,0.8132658937999999,1.853604964453455
"C#CCC[C@@H]([NH2+]C)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",2.9582,0.741442104171,6.417945717113135
"C[C@H](Nc1cccc2cccnc12)[C@@H]1CCC[NH+](C)C1
",1.9599,0.897573878687,4.243210796646601
"CC[NH2+][C@@H](c1ccsc1)[C@@H]1CSCCS1
",2.2211,0.896062280247,4.981683527436736
"[NH3+]CCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1
",-0.5660000000000001,0.793464002776,3.3901763490688377
"O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccco1
",3.4463,0.368506271091,2.0242660074940755
"C[C@H]1CCCN(c2nc[nH+]c3c2CCCCC3)[C@@H]1C[NH3+]
",1.0114,0.83119777891,4.920391644101421
"COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1OCC(=O)[O-]
",3.1277,0.583831551723,3.6217408255219303
"CCc1c(Cl)ncnc1N(C)[C@H](C)Cc1cccs1
",3.8213,0.761029083185,3.1704652219910465
"CCCC[C@H]([NH3+])Cc1ncnn1CC(C)C
",1.2773,0.768383768002,3.681917280533425
"Cc1ccc(NC(=O)NCC2CCC(C(N)=O)CC2)cc1OCC(F)F
",3.05212,0.6815671740620001,2.3672660279251994
"CO[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
",2.48658,0.8983249351029999,3.0513805406971235
"O=S(=O)(NCCN1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1
",2.1775,0.8562915605660001,2.4867889224806166
"CC(C)CCO[C@H]1CCN(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)C1
",1.372,0.836765444927,3.4639312056929934
"C[C@H](CS(C)(=O)=O)N(C)C(=O)Nc1cc(F)ccc1-n1cccn1
",1.9082,0.894201457744,3.0006970583413306
"COc1ccc(C[NH+](C)C[C@H]2CCC(C)(C)C2=O)cc1
",1.7152,0.8943759403429999,4.121641448779502
"CC(C)C[NH2+][C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1
",2.8746,0.734042032773,3.8561584788298844
"O=C(NNc1c(F)cccc1F)NC1CC[NH+](C[C@H]2CCOC2)CC1
",0.6747,0.5978392493720001,4.136433153249848
"C[C@@H](C#N)Oc1ccc(C[NH+]2C[C@@H]3CCC[C@H](C2)C3O)cc1
",1.15318,0.888166235483,5.459280891725401
"CCn1cnc(S(=O)(=O)N[C@]2(C(=O)[O-])CCSC2)c1
",-1.1931,0.7728798219130001,4.0385795292367765
"OC[C@H]1CCCCC[C@@H]1[NH2+][C@@H]1CCOc2ccc(F)cc21
",2.1539,0.8421055452609999,4.223746861892576
"COc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1
",0.6121,0.8886642255060001,2.352182804603581
"Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
",3.36352,0.481809062309,3.7358289216054414
"O=C(NCCc1n[nH]c(=S)n1C1CC1)c1scnc1C1CC1
",2.58199,0.7937826403129999,2.96189358051182
"Cn1ccc([C@@H]2CCCCCN2S(=O)(=O)N2CCCC2)n1
",1.6778,0.859938174096,3.02280438365922
"Cc1c(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c(=O)n(-c2ccccc2)n1C
",3.14302,0.434600386489,2.6784019291951733
"O=C(NC[C@H]1Cc2ccccc2O1)N1CCC(Cc2ccccc2)CC1
",3.6544,0.8900516440620001,2.5483283645788215
"COC(=O)C1=C[C@@H](S(=O)(=O)NC[C@H]2CCCO2)C=N1
",-0.4053,0.7202787052840001,4.020902175748839
"Cc1cccc2[nH+]c(CNC(=O)N(C)C3CCCCCC3)cn12
",2.9260200000000003,0.8623433335609999,3.432464947799009
"Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3cnccn3)no2)c1
",2.93264,0.6723000905300001,2.4560862462204174
"CC[C@H](Cc1ccccc1)NC(=O)Nc1cnn(-c2ncccn2)c1
",2.8051,0.720112204505,2.769934707517498
"C/C(=C/C(=O)NCCC(=O)NC(C)C)c1cccc(C(F)(F)F)c1
",3.1396,0.7699878944130001,2.2662659770669418
"Cc1nnc(CS(=O)(=O)CC(=O)N[C@H]2CCCC[C@@H]2C)n1C1CC1
",1.53112,0.8438180910259999,3.396009786049412
"CNS(=O)(=O)[C@@H]1CC[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1
",-0.1856,0.578019591458,4.510087465234914
"COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)ccc1O
",2.68276,0.8659469400130001,2.5663213532256925
"COc1ccc(C[NH+]2CCc3ccc(F)cc3C2)cc1OCCCC#N
",2.65808,0.7741179657520001,3.7316377911522496
"CCN1C[C@H](c2nc3ccccc3n2CCC2CCCCC2)CC1=O
",4.3425,0.7784012305920001,2.7821610510369914
"O=C([C@@H](c1ccccc1F)C1CC1)[C@@H](c1ccccc1F)C1CC1
",5.2213,0.684638534212,3.1924569523159807
"C[NH2+][C@H](Cc1nc(C)c(C)s1)c1cccc(C)c1
",2.54536,0.8985990538040001,3.6525360353728122
"N#C/C(=C\[C@H]1C=NC=N1)S(=O)(=O)c1ccc(Cl)cc1
",2.00248,0.803229610924,3.7592062960113646
"O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCCc2cc(F)cc(F)c21
",3.4562,0.709594685421,4.297852268805804
"CC(C)(CNC(=O)C(=O)Nc1cccc(F)c1)c1ccc(F)cc1Cl
",3.6507,0.7898937462729999,2.22649874748886
"C=CCOc1ccc(C(=O)N[C@H]2C[C@H]2C)cc1
",2.3896,0.790460022261,2.6231781718451948
"CC(C)(NCN1CCSC1=O)c1ccc(Cl)cc1
",3.2910000000000004,0.904967838511,2.724874195222684
"CC(C)[C@H](C(=O)NCc1ccccn1)c1ccc(Cl)cc1
",3.791,0.885249124199,2.4296830668404468
"CC(=O)N1Cc2ccccc2OC2(CCC([NH+](C)Cc3ccc(C)s3)CC2)C1
",3.19372,0.847375633409,4.424224840347535
"O=c1c2c3c(sc2ncn1[C@H]1CCC[NH+](Cc2ccccc2)C1)CNCC3
",1.5237,0.7302518967020001,4.24874769914217
"[NH3+][C@H]1CCCN(c2cccc(Br)n2)C1
",1.0548,0.7746156626299999,3.6668113489191896
"CN(C[C@H]1CC[NH+](C)C1)C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1
",1.4848,0.85649598517,4.136754236086865
"CCSc1cncc(Sc2nnc(-c3cc4ccccc4o3)o2)n1
",4.5360000000000005,0.46129266985,2.8621550141741987
"COc1ccc([C@H]2CCCN2C(=O)C[NH+]2CCCCCC2)cc1OC
",1.8262,0.889675035821,3.640013922480616
"O=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",4.2074,0.755837688212,2.9094481714139833
"C[C@@H]1CN(S(=O)(=O)Nc2ccccc2-c2nncn2C)C[C@@H](C)O1
",1.248,0.905880816035,3.3185416825111576
"CCC[NH2+][C@@H](c1cncnc1)[C@@](C)(CC)N1CCOCC1
",0.992,0.826042830093,4.446338434659394
"CCOc1cc2c(c3c1C[C@H](C)[C@H]3[NH2+]C)O[C@H](C)C2
",1.8352,0.907855190986,4.580651311778329
"COc1ccc([C@@H](O)[C@H](C)NC(=O)c2ccc(F)nc2)cc1
",2.0812,0.833255006319,2.8027954097494163
"CCN(CC)C(=O)CN1CCN(C(=O)N[C@@H](C)[C@H]2CCCO2)CC1
",0.7495,0.7879640883,3.0870381233837185
"CC(=O)c1ccc(OCc2nnc(-c3ccc(C)cc3)o2)cc1
",3.82662,0.649411515138,1.8611572554913172
"Cc1ccc2cc(C#N)c(SCC(=O)N[C@@H]3CCCC[C@@H]3C)nc2c1
",4.2019,0.803543911015,3.043283482689892
"CN1CCO[C@@H](CN2C(=O)c3cc(N)ccc3S2(=O)=O)C1
",-0.2561,0.782575131755,3.31207639957434
"CCc1cccc2c(/C=C3/C(=O)N(C4CCCCC4)C(=O)N=C3[O-])cn(CC(N)=O)c12
",2.1261,0.746199472869,3.206681952939268
"CC[C@@H](CSC)NC(=O)NCc1ccccc1Br
",3.3899,0.8224252245370001,2.756183112295888
"Cc1cc(Br)ccc1CNC(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",1.62232,0.761865677113,3.9001605832005084
"CCOc1ccccc1[C@H]1C[NH+]=C(N)N1C1CC1
",-0.000299999999999,0.808686280115,3.613380035372812
"CC(C)c1cc(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)on1
",4.4712,0.796485851738,2.698710062828104
"Cc1ccc(N2CCC[C@H](NC(=O)CC3CCC3)C2)cc1
",3.27022,0.905744100447,2.387528999043837
"Cc1ccsc1/C=N/N1C(=S)N=N[C@@H]1c1ccco1
",3.73492,0.620634621196,3.9850437626956237
"COC(=O)[C@@H](CNC(=O)c1sccc1C#N)Oc1ccc(F)cc1
",2.10928,0.811098450719,2.8556479300184456
"CCOc1ccc([C@H]2NC(=O)C3=NN=C(c4ccc(OC)cc4)[C@@H]32)cc1
",2.7399,0.8973867953219999,3.265438611383193
"O=C(CCc1c(F)cccc1F)NC1CCC(O)CC1
",2.3171,0.891916754428,2.1009526085782504
"Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1
",4.2347199999999985,0.290490891705,3.0370856836232485
"NC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(Cl)cc3Cl)n2)cc1
",5.0223,0.472760085093,2.2002751201251747
"Cc1ccc([C@H](C)N(C)C(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1
",3.59542,0.8805136163539999,3.065226711292274
"C=CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(O)cc1C(=O)[O-]
",2.4539,0.325287184223,3.0580766277335574
"C[C@@H]1OCC[C@@H]1C(=O)NC[C@]1(N2CCOCC2)CCSC1
",0.7355,0.8433262976479999,4.0309448442381
"C[C@@H]([NH2+]C1CCSCC1)[C@H](O)c1ccc(F)c(F)c1
",1.8457,0.8928150771819999,4.249426413774963
"Cc1cccc(C2=CCN(C(=O)CCc3nc(C)no3)CC2)c1
",2.93494,0.8630072896850001,2.3954320806661418
"CN(Cc1noc(C2CCC2)n1)C(=O)Cn1cccc(C(F)(F)F)c1=O
",2.1762,0.808401040156,2.6758310062567268
"CCOc1ccccc1/C=N\NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3
",3.1318,0.480134322903,2.9365075151065665
"CCc1ccc(NC(=O)NCc2cccc(OCC(=O)N(C)C)c2)cc1
",3.0377,0.792940597236,1.883708520022143
"C[C@@H]1CCC[C@H](NC(=O)N2CCC[C@@H]2CN2CCOCC2)C1
",2.0713,0.8716741309639999,3.240345124025473
"CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1C(=O)C1C(C)(C)C1(C)C
",1.0988,0.807881261424,4.980997854594003
"COc1ccc(OC)c(/C(C)=N/NC(=O)c2cc3cc(OC)ccc3[nH]2)c1
",3.3477,0.5072258087179999,2.2369468120404505
"O=C([O-])c1cc(-c2cccc(OC(F)(F)F)c2)cnc1Cl
",2.6641,0.813631356053,2.618880867395733
"COc1cccc(CNC(=O)c2ccc(Cl)cc2N2CCCC2=O)c1
",3.4054,0.872823733548,1.9786115828721995
"CC(=O)Nc1cccc2c1CCN(C(=O)c1cnc3ccc(C)cn13)C2
",2.79962,0.769457645582,2.474883335617505
"COc1ccc(Br)c(C[NH+](C)CCCNC(C)=O)c1
",0.9986,0.743119320633,3.703052606159852
"CCOc1ccc(N[C@@H](C)c2nc(C)sc2C)cn1
",3.72674,0.878607158628,2.9332100695962686
"O=C1CC[C@@H](c2ccccc2)C[C@@H]1CC1(O)CCCC1
",3.8346,0.879163006269,3.226288461077549
"Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)C12CC3CC(CC(C3)C1)C2
",2.92862,0.805975554218,5.552700038674541
"O=C(C[NH+]1CCN(C(=O)c2cccc3cccnc23)CC1)Nc1ccc(F)cc1
",1.3533,0.711078152041,3.0589731632794672
"C[C@H]1CCc2ccccc2N1C(=O)COc1ccc(-c2nnco2)cc1
",3.4833,0.705262363617,2.7558542203020457
"COC(=O)c1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
",2.3260400000000003,0.530177345453,2.0894462279941006
"COc1ccc(CCNC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)cc1OC
",3.38982,0.649292874343,2.2825585753673785
"N#Cc1c(-c2ccco2)ccn(Cc2ccc(F)cc2)c1=O
",3.16738,0.7346202515620001,2.3074684121318128
"Cc1c(F)cccc1NC(=O)CC[C@H]1NC(=O)NC1=O
",1.06082,0.729879632067,2.669617467709397
"CCCn1c(C)nnc1SCC(=O)NC(=O)NCC
",0.93432,0.770388467304,2.2453865174890133
"Cc1cc2occ(CC(=O)NNC(=O)COc3ccc(Cl)cc3Cl)c2cc1Cl
",4.47032,0.54768509032,2.325886834603491
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC(C)C)c(Cl)c1
",4.83614,0.7668190643230001,2.9493902526907116
"CCCc1cc(NC(=O)N[C@H](C)c2cccc(N3CCCC3)c2)n(C)n1
",3.8555,0.8008065668800001,2.7792745562250154
"CC(=O)Nc1ccc(C)cc1NCc1cc(=O)oc2c(C)c(C)ccc12
",4.28876,0.660464699357,2.263883335617507
"CC1(C)CN(C(=O)c2ccc(-n3ccnn3)cc2)CC[S@@]1=O
",1.2504,0.845435427976,3.457145038527951
"O=C(CCCC1=c2ccccc2=[NH+]C1)NCc1cccnc1-n1cncn1
",-0.9865,0.5944514219420001,3.3343650002995595
"COc1cc(CC[NH2+][C@@H]2C[C@H]3CC[C@@H]2C3)ccc1O
",1.6953,0.854875124646,4.8522313681219265
"Cc1noc(C)c1CC(=O)N(C)CC1CC[NH+](CCc2ccccc2F)CC1
",1.96904,0.793366409207,3.490738411264416
"CCS(=O)(=O)C[C@H](C)N[C@H](C)c1ccc([N+](=O)[O-])cc1
",2.0686,0.617464575864,3.0290282438712026
"CN(C)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
",3.8055,0.6725441619879999,1.8823784299640012
"Cc1cc(C(=O)NNC(=O)NCc2ccnc(OC(C)(C)C)c2)c(C)o1
",2.61294,0.7248336345469999,2.5741963367009313
"C/[NH+]=C(/NCC[C@H](C)c1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",0.1594,0.584971253596,3.652319296775306
"NC(=O)NC[C@@H]1CCCC[NH+]1Cc1ccc(N2CCCC2)nc1
",0.2875,0.747364276107,4.213429133699337
"CCN[C@H](Cc1ccc(C)cc1)C[NH+](C)C
",0.6601199999999999,0.7342947947139999,3.5073204273865723
"NC(=O)[C@@H]1C[C@H](Cc2ccc(O)cc2)N[C@]12C(=O)Nc1ccccc12
",1.2457,0.6843214632790001,3.97218840126408
"CC(=O)Nc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1
",2.79408,0.882908040829,2.1451333824412893
"C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccco1
",3.522,0.699085620245,2.606590038658945
"COc1ccc(CN(C(=S)Nc2c(C)cc(C)cc2C)C2CC[NH+](C)CC2)cc1
",3.49656,0.7193344491789999,3.1653845796408824
"CCC1(CNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CCC1
",2.6017,0.885263593572,2.2549128944877537
"Cc1cccc(C)c1CNC[C@H](O)c1cccc(OC(F)F)c1
",3.72804,0.7930910421549999,2.638749093893193
"COc1ccc(CSCc2nncn2C)cc1C#N
",2.12878,0.838508996144,2.5927027896783645
"Fc1ccc(-c2noc(CC3C[NH2+]C3)n2)nc1
",0.0064,0.836391433998,3.4324725473036644
"O=C(NC1CCCC1)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
",2.7616,0.769891335731,2.8881577911522514
"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(F)(F)F
",1.2083,0.90972329472,2.026419511032911
"C=CCNC(=O)Nc1ccc2nc(C)sc2c1
",2.91222,0.812325254637,2.177134851071326
"Cc1ccccc1N1C=[NH+]n2c(nnc2SCC(=O)c2ccc(Cl)cc2)C1
",2.10712,0.5285284070049999,3.145698151187135
"C[C@]1(CNC(=O)c2ccnc(Cl)c2[N+](=O)[O-])CCCO1
",1.9421,0.523640597149,3.2567472579191867
"C[C@H]1CN(Cc2c[nH+]cn2C2CC2)C[C@@H](C)[NH2+]1
",-0.2069,0.800593509788,5.539996972990859
"Clc1ccc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1
",3.2016,0.890767487009,4.155080582546335
"CCCOC(=O)C[C@@H](C)NC1=NS(=O)(=O)c2ccccc21
",1.4569,0.8405642608589999,2.941846956603518
"C[NH2+][C@H]1[C@@H](C[NH+](C)C)CCC1(C)C
",-0.8711,0.599011666869,6.06427641943967
"O=C(CCCc1cccs1)Nc1ccccc1C(F)(F)F
",4.7283,0.8117697250020001,1.9566663062209564
"CC(C)[NH+](C)Cc1ccccc1CNC(=O)N1CCN(c2nccs2)CC1
",1.598,0.797359902787,3.4824084533368005
"O=C(CCCn1ccnn1)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
",2.4509,0.8286152085349999,3.0138663096919864
"CCn1c(C2CCN(C(=O)c3cccc4cnccc34)CC2)nn(C)c1=O
",2.1697,0.715346385889,2.4832716161836768
"CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-]
",-1.8487,0.644976055537,3.4292738482494785
"O=C(NCCCCC1CCCC1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",3.0783,0.7683329521660001,3.72252700678912
"COC(=O)/C(C#N)=C/c1cccn1CCCn1ccnc1
",1.85488,0.463846521245,2.7786459281244777
"c1ccc2c(-c3cnc4n3CCS4)c[nH]c2c1
",3.1371,0.700244071285,2.6864376225645383
"[NH3+]C[C@]1(O)CCC[C@H]1CCN(CC(F)(F)F)C1CC1
",1.1763,0.7773895947689999,4.346877468158981
"NC(=S)[C@@H]1CN(S(=O)(=O)N2CCCCCC2)CCO1
",0.0941,0.7683659423010001,3.1162274861419887
"CNC(=O)CSc1nnc(-c2cncc(Br)c2)n1N
",0.6545,0.636209271532,2.5005232541195817
"Cc1cc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)ccc1[N+](=O)[O-]
",2.05302,0.618510978761,3.647523828574288
"Cc1nn(Cn2ccc(C(=O)Nc3ccc(F)c(F)c3)n2)c(C)c1Br
",3.4952400000000003,0.7004214920020001,2.414670634169953
"C[C@H]1CCCCN1C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl
",2.2404,0.816881454913,2.5117576515776068
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(F)(F)F
",1.7677,0.931149771774,2.7762487156430264
"Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
",-1.3266,0.528736502668,3.8408384587378137
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccc(OC)c(F)c1
",1.7635,0.8771339905169999,4.053876283388652
"O[C@@H](c1cnccn1)c1ncc(Cl)cc1Cl
",2.2601,0.8967033947399999,3.128346930883075
"NC(=O)Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1
",2.5132,0.681775943714,2.6819926671638097
"Cc1sc(C(=O)Nc2ccc(C#N)cn2)cc1-c1ccc(F)cc1
",4.3816,0.738338909874,2.2537787315918294
"CCN(c1ccccc1)c1ccc(CNC(=O)N[C@@H](C)CO)cc1
",3.0246,0.724294679673,2.5348788613347164
"COc1ccc(C)cc1NC(=O)CNS(=O)(=O)N1CCC(C)CC1
",1.50842,0.817344574816,2.1550041326613467
"COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c([N+](=O)[O-])cc1OC
",1.753,0.258196983061,4.456043089761272
"CCn1nc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1C
",3.29112,0.7238735637729999,2.289325961451368
"Cc1nnc(SCC(=O)Nc2nncs2)o1
",0.96032,0.8268554989139999,2.579295298090805
"CCN(C(=O)c1ccccn1)[C@@H](c1ccc(OC)cc1)c1cccnc1
",3.7369,0.661994193605,2.6985042526907126
"CC1(C)[C@@H](OC(=O)CCc2cccc([N+](=O)[O-])c2)[C@@H]2CCO[C@H]21
",2.8841,0.469767157897,3.5900949532740896
"C[NH2+]C[C@H](O)[C@H]1CCOC2(CCCCC2)C1
",0.67,0.758933779341,4.926503049458127
"FC(F)(F)c1cnc2ccccc2c1Br
",4.0161,0.6826283774840001,2.206438934939001
"O=C/C=C(\Cl)c1ccsc1
",2.5267,0.494322092857,3.129635850191997
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
",3.6397,0.653985866692,2.6366256384090736
"COc1cccc(N2CC[NH+](CCc3ccccn3)CC2)c1
",1.0378,0.906619588384,3.204848090914568
"Cc1ccc(-c2cc(-c3nnc4sc(-c5ccccc5)nn34)[nH]n2)cc1
",4.2183199999999985,0.503205071147,2.3657927262268963
"COc1ccc(C)cc1NC(=O)c1nnn(-c2ccc(F)cc2)n1
",2.37072,0.7959425994730001,2.2357257904153585
"C[C@H]1CCN(C)c2ccccc2N1C(=O)C[NH+](C)C1CC1
",0.9251,0.909202550121,4.115866949248254
"CCc1nc(CNC(=O)[C@H]2CSCN2C(=O)c2ccccc2C)cs1
",2.8454200000000003,0.8666294619380001,2.8965166039540726
"O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1
",2.3034,0.6729609520119999,2.1703834107182547
"C[C@H]1CCC2=c3c(nc(=O)n4nc(-c5cccc(S(=O)(=O)N6CCOCC6)c5)nc34)S[C@@H]2C1
",1.3363,0.517459858052,4.022537843431014
"Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1Cl
",3.75972,0.5847852599960001,2.297492511626705
"Cc1ccc(OCC(=O)NC[C@H](C)Oc2ccccc2F)cc1
",3.09662,0.842774730141,2.2823924296920097
"CCOC(=O)CC(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1
",2.4504,0.663391539622,1.9514566845870327
"O=c1c2cc(Cl)ccc2ncn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1
",4.167,0.490480095064,2.318249608927511
"C[C@H](Cc1cccs1)N(C)C(=O)c1cn(Cc2cccnc2)nn1
",2.4861,0.6902273487639999,2.9645358749093766
"O=C(CCOc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.2809,0.5777918326079999,2.0780935048124216
"COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)c1
",1.8529,0.672273303406,3.5627787789004213
"COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C
",5.0228,0.248910758567,3.5796310375235967
"CC[C@H](C)[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(N)=O
",1.3474,0.867915364922,3.1288294603004214
"O=C([C@@H]1SCCc2sccc21)N1CCO[C@@H](c2ccccc2)C1
",3.6786,0.808875736867,3.437556985391104
"CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1Cc1ccccc1OC
",4.1667,0.656980581571,2.600373411455605
"O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1
",3.5162,0.56156299872,3.4679132773031234
"CC(C)c1nc(CSc2nc(N)c(C#N)cc2C#N)cs1
",3.27936,0.8544328868600001,2.8160871217584287
"CCOC(=O)[C@@H]1CCc2sc(NC(=O)CNC(=O)c3ccc(=O)[nH]c3)nc21
",0.7928,0.635655537486,3.052340976077218
"Cc1cc(S(=O)(=O)[N-]c2c(C)ccc([N+](=O)[O-])c2C)c(C)s1
",4.28408,0.5884337206600001,3.4054474951177913
"CC/[NH+]=C(/NCc1c(O)ccc2c1CCCC2)N(C)Cc1ncnn1C
",0.0776,0.535802989725,3.537154645388817
"COC(=O)CN(C(=O)C[C@H]1C[NH2+]CCO1)C(C)C
",-1.2513,0.6607912988629999,4.119005781055701
"CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)NC[C@H]3CCCO3)cc12
",4.2179,0.610918534881,2.6102588012702803
"O=C(c1cnn(Cc2ccccc2)c1)N(Cc1cncs1)C1CC1
",3.1927,0.683213555845,2.453221814979029
"C[C@@H]1CCC[C@@](Cc2ncccn2)(C(=O)[O-])C1
",0.9655,0.79103692665,3.840349857606244
"CCN1CCO[C@@H]([C@@H](Cc2ccc(Cl)cc2Cl)[NH2+]C)C1
",1.8184,0.903386572981,3.901150170058223
"NC(=O)c1cncc(NC[C@@H](c2cccc(F)c2)N2CCOCC2)n1
",1.2,0.8271010833079999,2.9287389224806173
"CC(=O)Nc1cccc(NC(=O)Cc2ccc(F)cc2F)c1
",3.1044,0.9000271427150001,1.7702537481073115
"CCCCOC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)[O-]
",2.603,0.612959930572,4.0383226522216455
"C[C@@H]([NH2+]CCC1=CCOCC1)c1ccc(F)cc1Br
",2.9494,0.818404534288,4.169887911879773
"CC(=O)N1CCc2cc(NC(=O)CNc3ccc(C(=O)N(C)C)cc3)ccc21
",2.3480000000000003,0.835152696057,2.121622337562071
"O=C(NCc1cccs1)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
",4.5342,0.528725391766,2.005619437982128
"N#CCCN(CC1CC1)C(=O)Nc1ccc(F)c(F)c1F
",3.26148,0.8341325731649999,2.436104349177109
"C[C@]1(c2ccccc2)NC(=O)N(Cc2nc(-c3ccccc3)no2)C1=O
",2.7038,0.729188687189,2.5425097911522485
"C[C@@H]([NH2+]C1CCC(C(=O)OC(C)(C)C)CC1)c1ccsc1
",3.273,0.852899785338,3.8969140653568335
"CN(C(=O)Cc1cccc(OCc2cccnc2)c1)C1CCCCC1
",3.9942,0.7714159276360001,2.0700971792746397
"CC[NH+](CC)Cc1cn(C2CC[NH+](C3CCCCCC3)CC2)nn1
",0.6454,0.7630078611409999,4.676482913880127
"COc1ccc(/C=C/c2noc(C)c2NC(=O)COc2cccc(C)c2)cc1
",4.48794,0.627221378539,2.285364467739585
"O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccc(Br)o1
",3.584,0.8181229373379999,3.942636597151125
"Cc1ccc([C@@H](C)NC(=O)COc2ccc3ccccc3c2C=O)cc1C
",4.52534,0.62786799498,2.5026778181824803
"Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)S[C@H](C)C(C)C
",5.22312,0.751188709391,3.1468943087852685
"COc1ccc(CN2CCC[C@H](c3nc(C)no3)C2)c(O)c1
",2.47182,0.934586571406,2.74680225228194
"CC(=O)N(C(C)=O)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S
",2.3369,0.612582527192,2.8230644262871465
"CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1cnc(Cl)s1
",1.2122,0.8985061476799999,4.765895789682076
"CCCNC(=O)C1(NCc2csc(NC(C)=O)n2)CCCCC1
",2.4202,0.712868992283,2.587654329186853
"C[C@@H]1OCC[C@H]1C(=O)N1CCC(n2cc[nH+]c2)CC1
",0.8907,0.808426983732,4.50406606544405
"CCC(C)(C)Nc1ccc(C#N)c([N+](=O)[O-])c1
",3.06698,0.6322704937470001,2.5614573510713257
"CCCN(CCC)C(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
",4.7855,0.6780230996340001,2.5106341522904554
"CCc1cccc(CC)c1NC(=O)CSc1nnc2nc(C)cc(C)n12
",3.59674,0.65547953315,2.4045894473140295
"C[C@H](c1cccc(C(F)(F)F)c1)N(C(=O)[C@@H]1COCCO1)C1CC1
",3.1728,0.830847667342,3.3181251706647954
"CN1CCc2cc([C@@H](CNC(=O)NC3CC3)N3CCOCC3)ccc21
",1.5138,0.858348303848,2.8248216147883087
"O=C(NCc1ccc(-n2cccn2)cc1)N[C@H]1c2ccccc2C[C@H]1O
",2.3298,0.677855340119,2.963120862395339
"CNC(=O)[C@@H](C)NC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
",3.1431,0.638098592237,2.5309288181792784
"CC1CCC(Oc2cc(CNC(=O)NCCC(=O)N(C)C)ccn2)CC1
",2.3166,0.7807543083480001,2.44985498999053
"CCc1cc(NCc2ccncc2)nc(N2CCOCC2)[nH+]1
",1.3018,0.911757636437,3.3325692743465205
"COc1ccc(C[NH2+]Cc2ncn(C)n2)cc1SC
",0.8092,0.807964394698,3.671815610191184
"O=S(=O)(NC[C@@](O)(c1ccccc1)C1CC1)c1ccccc1F
",2.4018,0.852046132678,2.710770728508578
"CCOc1ccccc1C(=O)Nc1nc2c(C)cccc2s1
",4.255719999999998,0.7513038389569999,1.8566772033406025
"Cc1cc(C)cc(NC(=O)C[C@H]2CSc3nccc(=O)n32)c1
",2.53574,0.8826504268590001,2.9796559566420964
"Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)c1ccco1
",4.54674,0.5643406925460001,2.0970319510021227
"CCN(C)c1cc(C)c(N)c(C(=O)OC)c1
",1.81992,0.630080357993,2.330157266557123
"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cn2ccccc2n1
",2.2609,0.699913055306,2.336342544662664
"O=C(NC[C@@H]1COCCO1)[C@H]1CC(c2cccc(F)c2)=NO1
",0.8503,0.909227410665,3.2682217771832125
"CSc1nnc(CCCNC(=O)[C@H]2CCCO2)n1C1CCCC1
",2.3429,0.6110183223260001,2.950835266396064
"NC(=O)[C@H]1CC(C(=O)Nc2cccnc2)=NN1c1ccc(F)cc1
",1.2794,0.893232639828,2.7263894948188803
"O=C1/C(=C/c2cc(O)c(O)c(Cl)c2)Cc2ccccc21
",3.5736,0.6070233848009999,2.3794457404463842
"COCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3
",4.4158,0.366494123154,2.5896292280779214
"COc1ccc(C(=O)N2CSC[C@H]2C(=O)[O-])cc1C#N
",-0.16812,0.792081047701,3.2758599851919152
"C=CCc1ccc(OC(=O)c2ccc([S@](C)=O)cc2)c(OC)c1
",3.3803,0.453805260882,2.7115171227393464
"COc1ccc(Cl)cc1NC(=S)N(C)CCC#N
",2.89088,0.854270168997,2.2236970586449747
"CC[C@H](Oc1ccccc1C)/C([O-])=N/S(=O)(=O)c1sc(C)nc1C
",2.37346,0.5776490339729999,3.484790549465589
"O=C(Cc1cn2c(nc1=O)SCC2)NCc1ccccc1Cl
",1.8613,0.871855112283,2.594512368175767
"C[C@@H](NC(=O)N1CCC(c2cnn(C)c2)CC1)c1ccc(Cl)s1
",3.7852,0.885902347547,2.995884737384316
"CCCC(=O)Nc1ccc(C)c(OCc2cc(=O)n3oc(C)cc3n2)c1
",3.22194,0.722271094112,2.505873114331944
"COc1ccc(OC)c([C@H](C)NC(=O)CN2CC[NH+](C)C[C@H]2C)c1
",0.0998,0.794460755316,4.037121463311253
"C[NH2+][C@H](C)c1cc(F)ccc1Sc1ncccn1
",2.0211,0.863335552655,3.63865605347236
"C[NH+](Cc1ccc(N2CCCC2)nc1)C(C1CC1)C1CC1
",1.8851,0.8671452714910001,3.7653897682746047
"CN(Cc1cccs1)C(=O)c1cscn1
",2.4768,0.822059605869,2.428804317372789
"Cc1ccc(CC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1
",2.44692,0.822475897895,1.7753638316605065
"O=C(c1ccccn1)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSC[NH+]2[C@@]12C(=O)Nc1ccc(F)cc12
",2.5306,0.329578772189,5.175747326547578
"CC(C)Oc1ccccc1C(=O)NCCc1n[nH]c(=S)n1C
",2.23739,0.80275971279,2.2818918313355585
"CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1
",2.4202,0.902373939944,2.6943295400677467
"CCc1nc2n(n1)CCC[C@H]2NC(=O)C(=O)NCCCc1ccccc1
",1.5406,0.613260196073,2.955355944998404
"CCOC(=O)C1(C)CCN(C(=O)N[C@H]2CC[NH+](CC3CC3)C2)CC1
",0.4284,0.7299322075810001,4.407766940834924
"Cc1nc(-c2ccccc2Br)cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CNC(=O)c2ccco2)n1
",2.99822,0.5808134400630001,5.283857754602573
"Cn1cc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)c(=O)[nH]c1=O
",1.2675,0.912859830951,3.002782947240032
"COC(=O)c1cccc(/N=N/N(C)C)c1
",2.0335,0.434711995951,2.3647376216181755
"[NH3+]C[C@@H]1CCCCN1S(=O)(=O)Cc1ccccn1
",0.0078,0.860691438042,3.373217139445209
"COc1ccc(OCCN(C)C(=O)c2cc(C)sc2C)cc1
",3.52454,0.798563146452,2.0483843912346757
"O=C(/C=C/c1cccs1)N(Cc1ccco1)c1nc2ccc(F)cc2s1
",5.3365,0.421880071391,2.5410515542409886
"CCCc1cc(NC(=O)N2C[C@H](C)C[C@H]2c2ccccc2F)n(C)n1
",4.1267,0.872101624665,3.3058549515027678
"CCC[C@H](C)CC1([C@@H]2CCS(=O)(=O)C2)C[NH2+]C1
",0.8108,0.807994412958,4.697642499746711
"CCC[C@@](C)(Nc1ccc(Cl)c(Br)c1)C(=O)OC
",4.2462,0.785249733353,2.8779733046035805
"CCc1nn(C)cc1/C=C/C(=O)c1ccc(F)c(Cl)c1
",3.6711,0.6192321286399999,2.5293370541326965
"CN(C)c1ncc(C[NH+]2CCC[C@H](c3cn[nH]c3)C2)s1
",0.8947,0.8933441170919999,4.945424535348105
"Cc1nn(C)c2cnn(CCCNC(=O)COc3ccccc3F)c12
",1.80262,0.66752930507,2.431796198256817
"C[C@@H]1CCC[C@@]([NH3+])(c2nc([C@@H]3CSCCO3)no2)C1
",1.5214,0.8992875313959999,4.88277928116743
"O=C(CN1C(=O)CCC1=O)Nc1nnc(-c2ccc(Cl)cc2Cl)o1
",2.1309,0.83120828171,2.351629130052016
"Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1nnc(CC(C)C)s1
",4.20412,0.631177002305,2.5686208487892674
"COc1ccc(Cl)cc1NC(=O)Cc1sc(C)nc1-c1cccs1
",5.0232199999999985,0.649457941606,2.246943211229837
"Cn1ccnc1[C@@H](O)C1CC[NH+]([C@@H]2CCCCc3ccccc32)CC1
",2.2161,0.843838810237,4.296846103090907
"COC(=O)c1ccc(CSc2nc(-c3ccccc3OC)n[nH]2)o1
",3.1522,0.534423227962,2.4622622354281454
"CSc1nsc(NC(=O)c2cccc(CN3CCOCC3)c2)n1
",2.3445,0.836018093977,2.2965505651667146
"COc1cc(OC)cc(N2CC[C@@H](NC(=O)c3ccc[nH]3)C2)c1
",2.0406,0.890128101514,2.7454771096274584
"COc1ccc([C@H](Cl)C(=O)N(C)C)c2ccccc12
",3.2165,0.7940934475820001,2.5879659197693186
"Cc1cc(C(=O)N(C(C)C)C2CCC2)nc2c1c(=O)n(C)c(=O)n2C
",1.34372,0.851122905141,2.631266620792028
"CCC[C@@H]1CN(C(=O)[C@H]2CCCOC2)CCO1
",1.4405,0.757867187274,3.1120172045450167
"Cc1cc(=O)oc2cc(O[C@]3(C)O[C@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]3(C)O)ccc12
",1.23062,0.564939702892,4.323576571849996
"COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1ccco1
",2.8985,0.693376749505,2.4468266042196394
"[NH3+][C@H](CC1=c2cccc(O)c2=[NH+]C1)C(=O)[O-]
",-4.9928,0.435454114077,5.39778301479916
"CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I
",2.3026,0.6485948876959999,3.6089548044530746
"CCn1ccnc1SCc1cccc(NC(=O)OC(C)(C)C)c1
",4.5423,0.7802457860780001,2.2065626095122948
"CC1(C(=O)N[C@H](C(=O)[O-])C2CC2)CCCC1
",0.2114,0.760292743923,3.575029363798997
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(O)c(Cl)c2)c(C)c1
",3.68156,0.849493839429,2.087023911262751
"COc1cccc(C[NH+]2CCN([C@@H](C)c3cccnc3)CC2)c1O
",1.2575,0.8776986269079999,3.8393619618658974
"O=C(CC1(O)CCCCC1)Nc1cccc(-c2ncco2)c1
",3.3654,0.8902082710860001,2.4644274437252194
"CC1CCC(NC(=O)CSCC[NH3+])CC1
",0.6564,0.6951920848280001,2.9902331188039177
"CCn1c(C)c(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2ccccc21
",3.11332,0.6462600623979999,3.1347636415519657
"C[NH+](C)CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)cc1
",2.1652,0.729733685633,3.4399830497393573
"O=C([O-])c1cccc2nc(Cl)c(Cl)nc12
",1.3001,0.7639261889290001,2.8796389349390012
"Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCn3c(C)nnc3C2)s1
",2.1023400000000003,0.8568810035969999,3.510555357736317
"Cc1n[nH]cc1C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC(C)C)C1
",4.04622,0.589762666505,3.4209655157804977
"C[NH+](C)CCN1C(N)=[NH+]C[C@@]1(C)c1cc(F)cc(F)c1
",-1.9646,0.638345063977,5.019221430413361
"C[C@@H]1Oc2ccc(NC(=O)c3ccccc3Cl)cc2CN(Cc2ccc(F)cc2)C1=O
",5.0411,0.5949194414310001,2.6099679633329447
"O=C(NCCCO)NCCc1cccc2ccccc12
",2.0639,0.708051873539,1.8243574399537719
"Fc1cccnc1N1CC[C@@H]([NH+]2CCCC2)C1
",0.4781,0.8223784720209999,4.390620114298377
"CC(C)(C)C1CCN(S(=O)(=O)N2CCC(OCCCO)CC2)CC1
",1.8527,0.737106478358,2.580706230563445
"C[C@@H](CCO)CNC(=O)NCC(C)(C)c1ccc(Cl)cc1
",2.9353,0.7181683223119999,2.6951734119993027
"Cc1c([C@H](C)NC(=O)N[C@H]2CCc3c(O)cccc32)oc2ccccc12
",4.49452,0.622811062846,3.163057255873838
"COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c(OC)c1
",1.48494,0.840615996805,2.436252843524517
"O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)NC2CC2)ccc1Br
",3.3436,0.493909752153,2.2031722963666542
"CC[C@@H]1CCC[C@H](NC(=O)Nc2cccc(NC(C)=O)c2)C1
",3.7353,0.770031709681,2.6695324394040565
"CCN[C@@]1(C#N)CC[C@@H](OCC)C1
",1.44728,0.722562908062,3.80959610269759
"C[C@H](OC(=O)c1ccc(COc2ccccc2C#N)o1)[C@H]1CCCO1
",3.4545800000000004,0.732592548243,3.2599422042500223
"C[C@H](NC(=O)NCc1csc(Br)c1)c1ccccn1
",3.466,0.8761671815500001,2.74786739905926
"COc1ccc(CN[C@@H](c2ccccc2)c2ccccn2)cc1[N+](=O)[O-]
",3.8776,0.500582534854,2.5290734834599427
"Cc1ncsc1CN(C)[C@@H](C)Cc1ccc(O)cc1
",3.22012,0.8966059009399999,2.8032495470998993
"COc1ccc(OC)c(NC(=O)COC(=O)c2sc(C)nc2C)c1
",2.5726400000000003,0.804093404136,1.9912502865075008
"CC(C)[C@@H]1CC(=O)NC(=O)[C@H]1Cc1ccccc1
",2.164,0.8322187211290001,3.0690387017576013
"CONC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
",2.08702,0.82969560852,1.8294517304528368
"C[C@H](NC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
",5.0669,0.426630837989,2.4068496828430685
"CC1(C)C([C@H]([NH3+])Cc2ccccc2)C1(C)C
",2.5218,0.8060111421799999,3.2614449528610967
"CC[C@@H]1CCC[NH+](C2CCN(S(C)(=O)=O)CC2)CC1
",0.5054,0.838748651883,4.559023801293106
"COc1ccc(CNC(=O)C(=O)Nc2ccccc2C)cc1OC(F)F
",2.85992,0.767325240918,1.9851717971559693
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)Nc2nc3ccccc3s2)c1
",4.6825,0.678817559104,2.5525473759526456
"O=C(NC1(c2ccccc2)CCCC1)c1ccc([N+](=O)[O-])o1
",3.3871,0.678879144753,2.398892587955986
"COc1ccc([C@H](NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c2ccccc2)cc1
",3.0133,0.75861614771,3.4622043966932767
"CCC([NH3+])(CC)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]
",-2.5012,0.601683522825,4.734047759704144
"CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnn(C)c2)c1C
",1.60734,0.674481400652,2.4275525618803684
"Cn1nccc1C[NH+](Cc1ccc2c(c1)OCO2)C1CCCCC1
",2.0666,0.91741675024,3.919373794736028
"COCc1ccccc1NCc1cccc(C(=O)N2CCCCC2)c1
",4.0712,0.831219192109,1.9056447029838068
"Cc1cc(C[NH+](Cc2cc(C)on2)C2CCC(C)CC2)no1
",2.4432400000000003,0.921309836123,3.7992706099340086
"CCC[NH2+][C@]1(CO)CC[C@H](Oc2ccccc2OC)C1
",1.331,0.8008629087970001,4.076189759416232
"COc1ncnc2c1nc(CCl)n2C1CCCCCC1
",3.469,0.628409553625,2.542750808654036
"CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)CC1CCCC1)C2
",3.8513,0.8245969906999999,2.9016274008570324
"CC(C)c1nc(CCNC(=O)NC[C@H]2CCC[NH+](C(C)C)C2)cs1
",1.8115,0.7050211265369999,4.254155230157542
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1ccc(Br)cc1
",4.9989,0.295603501694,2.3074473523549703
"C[C@@H](CNC(=O)N1CCO[C@@H](c2ccccc2)C1)c1ccc(F)c(F)c1
",3.8514,0.8713019156049999,2.9500622454788274
"C[C@@H](O)CNc1cc(N2CCC[C@@H]2CO)ncn1
",0.2304,0.7128139145819999,3.2725462130698184
"Cc1ccc(N2C(=O)c3cccnc3C2=O)c(C)c1
",2.49904,0.7317412381749999,2.0373432831471594
"Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
",3.6631,0.825499750024,3.544371568879717
"COc1ccc(NC(=O)CC[NH+]2CCC(C(N)=O)CC2)c(OC)c1
",-0.1874,0.664229559526,3.2453239635767
"CC(C)[C@H](CO)NC(=O)NC12CC3CC(CC(C3)C1)C2
",2.2713,0.74106170445,4.146200136050778
"C[NH+](C)[C@H]1CCC[C@@H]([NH2+]C/C=C/c2ccc(C#N)cc2)C1
",0.59058,0.832500040773,4.96550228081324
"O=C(NCc1ccccc1F)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1
",3.5355,0.793619098768,2.080043790844673
"CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]Cc2c[nH]nc2-c2ccc(F)cc2)C1
",1.635,0.8657091931190001,4.356012686090547
"CCOC(=O)C1CCC([NH+]2CCN([C@H](C#N)c3ccccc3)CC2)CC1
",1.57368,0.8213500676540001,3.966130714229173
"COc1c(Cl)cc(Cl)cc1Br
",3.7645,0.7207453162890001,1.9251239437242853
"CC(=O)Cn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c1=O
",4.4607,0.429482302818,2.459112759528642
"[NH3+]CCOc1ccc(NC(=O)c2ccccn2)cc1
",0.9546,0.850067910755,2.3020374749930497
"COCC[NH+](CC(=O)N(C)C)Cc1cc(C)ccc1O
",-0.17987999999999998,0.75254452212,3.948111174003104
"CC[C@H]1CCCC[C@H]1NC(=O)N(CCOC)Cc1ccco1
",3.4064,0.82275023646,3.0895813582271687
"Cc1ccc(NC(=O)c2cccc(OCc3csc(C)n3)c2)c(F)c1
",4.73034,0.687088569339,1.9732661874225796
"COc1ccc(CCC(=O)N(C)Cc2ccc(O)cc2)cc1OC
",3.0006,0.839415517941,1.8483855020382367
"CS[C@H]1CCC[C@@H](NC(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)C1
",2.1704,0.86005988411,3.59798381743909
"CCn1ncnc1C[C@@H]([NH2+]C)c1cscc1C
",1.1449200000000002,0.8771936476469999,4.288481191221454
"Cc1cc([N+](=O)[O-])cnc1Oc1cccc(Cl)c1C#N
",3.6156,0.619470812431,2.4407292219648653
"C[C@H](C1CC1)[NH+](Cc1cnc(-c2cccnc2)s1)C1CC1
",2.5509,0.8867267659550001,4.310399203890164
"Cc1ccc([C@@H]2[C@H](C(=O)Nc3cnn(CCc4ccccc4)c3)CC(=O)N2C)cc1
",3.5923199999999995,0.668075831227,3.0318616018849145
"CCCC(=O)N1CCc2[nH]nc(C(=O)NC[C@@H]3CCCO3)c2C1
",1.0033,0.859169535116,2.9841386480889973
"C[NH2+]C[C@@H](C)C(=O)Nc1ccccc1N1CCCC1=O
",0.5812,0.8417187892010001,3.29977436081629
"O=C(NCC1CC1)c1csc(-c2cccc(OCc3cccc(F)c3)c2)n1
",4.668,0.6174907820000001,2.108404660062872
"COc1ccc(OC)c(C(=O)N[C@@H](C)c2ccc(N3CCOC3=O)cc2)c1
",3.1514,0.8335886511589999,2.526090571218917
"CCCc1nc(C[NH+]2CCCCC[C@H]2CC(C)=O)cs1
",2.4022,0.874561493717,4.516871540792751
"COCCn1ccc2cc(NC(=O)c3cccs3)ccc21
",3.6015,0.7623934636640001,2.079198727620064
"Cc1cccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)c1
",1.63912,0.906667415478,2.1168176391548545
"CN(C)c1ccc([C@H]2CC(=O)C/C(=N\CCc3ccccn3)C2)cc1
",3.6679,0.8148321410100001,3.0978350763267697
"C[C@@H]([NH3+])[C@@H]1CCCN(C(=O)N2CCOCC2)C1
",-0.219,0.713897771329,3.5989738960677817
"C=CCNC(=O)NC(=O)CN1CCOC[C@@H]1C1CC1
",0.109,0.712100824634,3.085162464371308
"CC(C)C[NH2+]Cc1c[nH]nc1-c1c(Cl)nc2ccccn12
",2.0972,0.7611258174519999,3.936099005047554
"O=C(CCCNC(=O)c1ccccc1)Nc1cccc(-c2nnn[n-]2)c1
",1.6445,0.632747198802,2.770241837641798
"CCN(Cc1cccc(NS(=O)(=O)c2cc(F)ccc2C)c1)C(C)=O
",3.30332,0.840229213314,2.07226277463818
"Cc1ccc(NC(=O)N(CCO)C2CC2)cc1C(F)(F)F
",3.00242,0.8887177215109999,2.244588400651949
"CC(C)C[C@H](C(=O)Nc1cnn(C)c1)N1CCCCC1=O
",1.7858,0.905785618191,2.890332102492112
"Cc1cc2ncc([C@@H](C)NCCc3c(F)cccc3Cl)c(C)n2n1
",4.0319400000000005,0.7306846222910001,2.9717737623950238
"CCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
",5.3132,0.3876946263930001,2.2445586327396345
"CCOCC[NH+](C)CC(=O)N1CCN(C(C)=O)CC1
",-1.7717,0.618144512795,3.746590771840325
"CSc1ccccc1C(=O)N1CC[NH+](Cc2nnnn2-c2ccc(C)cc2)CC1
",1.2335200000000002,0.650009672128,3.284512174268478
"C[C@@H]([NH2+]C[C@H](O)C1CCOCC1)c1ccc(Cl)cc1Cl
",2.4053,0.8755817170119999,3.9867911041241575
"COc1cccc(/C=C2\SC(=O)N(CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)c1
",1.4249,0.695031365327,2.8689425682447443
"COCCOc1cccc(NC(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)c1
",3.9706,0.731757650225,2.553621340449688
"CCN(CC(C)(C)O)C(=O)c1ccccc1COC
",2.066,0.860084965703,2.2965150068729336
"CCn1cc[nH+]c1CC(C)(C)C[C@H](C)[NH3+]
",0.9113,0.76380491163,5.315316189723276
"C[S@@](=O)c1ccc(NC(=O)NC2CCCCC2)cc1
",2.8782,0.8871408910780001,2.5247879118797734
"CCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)[O-]
",0.8163,0.8464990556599999,2.934113988319057
"Cc1ccc(C(=O)N2[C@H](C(=O)Nc3ccc(F)cc3)CS[C@@H]2c2cccc(F)c2)cc1
",5.16832,0.588145169303,2.8919736926547963
"O=c1c2ccccc2nnn1CC1(CO)COC1
",-0.1996,0.8391215473199999,2.570220855856169
"CC1(C)CC(NC(=O)CSc2n[nH]c(N/N=C/c3cccs3)n2)CC(C)(C)[NH2+]1
",1.8035,0.311011165085,3.6585047209041432
"Cc1n[nH]c2ncc(NC(=O)N[C@H](C)C(=O)N3CCc4ccccc43)cc12
",2.3656200000000003,0.664193915997,2.9944538079821563
"C[C@H](/N=C1\SCCN1C(=O)/C=C/c1ccco1)c1ccccc1
",3.9854,0.770379123978,3.2327594914247664
"CCC[C@@H](C(=O)NNC(=O)c1ccc(CC)cc1)c1ccccc1
",3.5939,0.777891185367,2.3213202640496498
"CN(C)c1ccc(C(=O)OCCn2ccccc2=O)c(F)c1
",1.9104,0.796665218279,2.2145359675272367
"Cn1ccnc1C(=O)c1ccc(N2CCC[C@@H]2C(C)(C)O)c([N+](=O)[O-])c1
",2.299,0.500674804568,3.259290956916064
"C[NH+]1CCC[C@H](CN2CC(=O)CC2=O)C1
",-1.2875,0.609979075425,4.998347163800372
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@H](C)c1cccc(F)c1
",3.59802,0.681896848564,2.5451243564048003
"CC[C@](C)(C[NH3+])[C@H](O)c1ccc(Cl)cc1
",2.0316,0.818126078616,3.752308702261911
"N#Cc1cn(Cc2ccccc2)c2ncc(C=O)cc12
",2.76878,0.677140068884,2.391476803348997
"CCO[C@H](NC(=O)c1ccccc1)c1cccc2ccccc12
",4.3049,0.684041380197,2.4601668393007703
"CC[NH+](Cc1nnc(-c2ccc(OC)cc2)o1)[C@@H](C)C(C)C
",2.1945,0.854316037115,3.8559134425363015
"Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",0.62132,0.840770071656,3.862363173721226
"Cc1noc(C)c1CCCNC(=O)/C=C/c1ccc(N2CCOCC2)cc1
",2.8902400000000004,0.59554603547,2.3268064352108015
"CCC[C@@H]1CN(Cc2nccs2)[C@H](C)CC[NH2+]1
",1.4694,0.8911519863959999,4.543831019301691
"N#Cc1csc(C(=O)Nc2cccc(CN3CCCCC3=O)c2)c1
",3.38458,0.90969334405,2.325219426063597
"CCC[C@@H]1C(=O)NCCN1c1nc(CC)ns1
",1.2054,0.88772931005,3.427452345067607
"Cc1cn(CCC#N)c2ccccc12
",2.8634,0.699757757023,2.1067548164613683
"Cn1c(=O)n(CC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c2ccccc21
",0.3274,0.650094593505,2.7817629232743304
"C[C@@H]([NH3+])C(C)(C)C[NH+]1CCC(C[NH+](C)C)CC1
",-1.9176,0.535875763591,6.328603498913763
"CCn1nc(C)c(Cl)c1C[C@H](O)[C@@H]1C[NH+]2CCN1CC2
",-0.64908,0.810036244788,5.577229324944788
"C[C@H](Cc1cccs1)NC(=O)NCc1cccc(C[NH+](C)C)c1
",1.823,0.7164218624850001,3.4138255657866834
"O=C(CSc1nc2ccccc2s1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
",4.2119,0.535628062763,2.288025935216936
"O=C(CCn1nnc2cc(-c3noc(Cc4ccc(Cl)cc4)n3)ccc21)N1CCCC1
",3.738,0.443910040673,2.416113509181434
"CC(C)CC[NH+](C)Cc1nc(N)c2ccccc2n1
",1.2728,0.859898203239,3.7606797357791435
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc3c(c2)OCO3)c1
",3.3184,0.525826273908,2.2141598079918694
"O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F
",5.0082,0.588402303586,2.60427710365755
"CC(C)(C)c1ncc(/C=C/C(=O)Nc2ccc3c(c2)CCC(=O)N3)s1
",3.9772,0.789873651309,2.7080712361766426
"Cc1c(C(=O)N[C@H](CO)CC(C)(C)C)cccc1N1CCNC1=O
",2.05152,0.774749160624,3.0208911411815667
"O=C([O-])CC[C@@H]1COc2ccc(Br)cc2C1=O
",1.1705,0.850400034208,3.4657552501412567
"COc1ccc(CCN2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)SC2=S)cc1
",3.5687,0.5004821948979999,2.4890506358069397
"CC[C@@H](NC(=O)CCc1ccccc1Cl)C(=O)N1CCOCC1
",2.0262,0.867219487665,2.4805607137156795
"Cn1cnc(S(=O)(=O)NCC(=O)N2CC[C@@H]3CCCC[C@@H]32)c1
",0.4895,0.890291035609,3.3401485684363137
"Cc1ccc(CNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)s1
",2.28732,0.937671499344,3.2138196167868567
"Cc1cc(NC(=O)N[C@@H]2CCCn3c(C)nnc32)on1
",1.53954,0.874663439304,3.238898218537516
"CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC#N)C1=O
",2.67668,0.817782939791,2.9022455958236435
"COc1ccc(Nc2ncnc3[nH]ncc23)cc1
",2.1051,0.7369709981810001,2.126783205382335
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@@H](c1ccccc1)C1CC1
",4.2181,0.833306798444,3.140290256584727
"CC(=O)N[C@@H](C(=O)NCc1csc(-c2ccccc2)n1)C(C)C
",2.587,0.8523460370300001,2.464361113123962
"CN1C(=O)Cc2cc([N-]S(=O)(=O)c3cc(F)cc(F)c3)ccc21
",2.8778,0.857928970562,3.3916562564903168
"COc1ccc(CN2C[C@H](OCc3ccncc3)C[NH+](C)CC2=O)cc1
",0.5325,0.8367357996029999,3.7381407652293466
"CCC(CC)[C@H](CNC(=O)Nc1ccc2c(c1)OCO2)[NH+](C)C
",1.4861,0.719463173742,3.583257988123962
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
",1.8174,0.324809477319,3.3178041895862886
"COc1ccc(C(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1
",3.0727,0.916031202827,2.3896702995144943
"CC(C)C[C@H](CNC(=O)N[C@@H](C)c1ccsc1)C(=O)[O-]
",1.5205,0.8079532445730001,3.5495349685930213
"Cc1ccc(N/C=C2/CCCCC2=O)cc1C
",3.74234,0.759985867908,2.2159819664559404
"CCC[C@H]1CC[C@@H](O)[C@H]([C@@H]2CCO[C@]3(CCOC3)C2)C1
",3.1494,0.852113530125,4.711569669229262
"Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1S(N)(=O)=O
",3.09192,0.819218052631,2.1108888940411674
"CN(CCCCc1ccccc1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.7163,0.743837259897,3.725132516195141
"CNc1cc(C)ccc1C(=O)N[C@@H](c1cccs1)C(C)C
",4.22532,0.8330298619059999,2.60547613432235
"C[C@H]1[C@H](/C=N/NC(=O)[C@@H]2C=C(c3ccc4ccccc4c3)N=N2)[C@@H](C)NN1c1ccccc1
",4.5351,0.433547183553,4.402261051401838
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1c(F)cccc1Cl
",3.1571,0.785978238192,2.4194841062621286
"CN(C)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1
",3.7974,0.904838481015,1.6477398513354942
"C[C@H](N[C@H](C)C[C@H]1CCC[NH2+]1)c1ccccc1F
",1.9807,0.827265572174,4.35305867190303
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
",3.4998,0.562094313799,2.013704423376483
"Fc1ccc(F)c2c1CCN(C/C=C/Cl)C2
",3.0754,0.762454538627,2.789434629194485
"O=C(NCc1ccc(Cl)cc1)N[C@@H]1CCC[C@@H]1CO
",2.3002,0.7947904745350001,2.7074168346748198
"Cn1ccc2ccc(NC(=O)C(=O)NC3C[C@@H]4CCC[C@H](C3)[NH+]4C)cc21
",0.8312,0.709955719579,5.187804288904582
"CCc1ocnc1C(=O)N1CCO[C@@H](CCCC(C)C)C1
",2.9043,0.802469784779,3.164076026423236
"CC[C@@H](C)NC(=O)N[C@@H](C)c1nc(-c2cccc(OC)c2)no1
",2.9039,0.8474180794499999,2.880384827585674
"CC(C)CN1C[C@@H](C(=O)NCc2ccccc2-n2ccnc2)CC1=O
",1.993,0.878951652165,2.807928521613878
"C[C@H](O)C[C@H](C)CNC(=O)COc1cc(Cl)cc(Cl)c1
",2.8954,0.8054147749480001,2.9616477891058435
"CC(=O)N(C)c1cccc(NC(=O)c2ccc3c(c2O)OC(C)(C)C3)c1
",3.3407,0.869697119722,2.5132459575026638
"CCCn1nc(C)c(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C
",2.49224,0.774583086813,3.602152363448932
"CN(C(=O)CS[C@@H]1N=NC(=O)NC1=O)c1ccccc1
",1.4107,0.917364440445,3.486104031145961
"O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(COc2cccc(Cl)c2Cl)n1
",2.1433,0.8278889639679999,2.962901779623474
"O=C(Nc1cccc(CSc2ccccn2)c1)c1cc2c([nH]c1=O)CCCC2
",4.1933,0.614407181128,2.3958203026363964
"CC(C)[NH2+]C[C@H](Cc1nccs1)c1ccccc1Cl
",3.0946,0.860894913572,3.769221245213108
"N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1
",2.22298,0.5100402956610001,2.5628172688124597
"CCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc([N+](=O)[O-])ccc21
",3.2968,0.324236033887,2.474632442888748
"Cc1c(C(=O)NCCO[C@@H]2CCCC[C@H]2C)[nH]c2c1C(=O)CCC2
",3.16722,0.802173850261,3.320487346724031
"Cc1cc(C(=O)N2CCC[C@@H]2C(=O)NC[C@@H](O)c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
",3.3764199999999995,0.492117461684,3.0979181673176512
"CCOC(=O)[C@H](C)NC(=O)N/C=C(\[O-])N1CCc2ccccc21
",0.4591,0.62011080323,3.3623837092778084
"Cc1cc(C(=O)NCc2cc(-c3ccccn3)n(C3CCCC3)n2)no1
",3.28662,0.7492003468619999,2.5974236190183166
"O=C(CSc1nccn1C1CC1)Nc1cc([N+](=O)[O-])ccc1F
",2.9961,0.492289914781,2.2831707825892185
"CC[C@@H](NC(=O)/C=C/c1cc(Cl)ccc1OC)c1c(C)nn(C)c1C
",3.97964,0.7640219603470001,2.907253854607312
"COc1ccc(-c2nc(NC(=O)c3cc(OC)cc(OC)c3)sc2C)cc1
",4.39662,0.6531926295530001,2.000505516493892
"COc1ccc(CC2(CO)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
",3.7199,0.718254643968,2.3624091578540387
"CCC[C@H](C)NC(=O)[C@H]1CCC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)C1
",1.7619999999999998,0.7489305752850001,4.178343109578304
"COc1ccc(OC)c(NCCN2CCCc3ccccc32)c1
",3.5685,0.8624971108249999,1.9735507947878403
"CC(C)C1=C[C@@H](C[NH+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)N=N1
",3.157,0.695825506647,4.862299018331799
"Cc1cc(C)c(C[S@](=O)CC(=O)N[C@H](C)c2ccc(F)cc2)c(C)c1
",3.87706,0.821281245662,3.051675462168573
"O=C(COC(=O)c1cccc(Oc2ccccc2)c1)NC1CCCC1
",3.6945,0.792755583849,1.789208032804673
"Clc1ccc2nc(CSc3nnnn3C[C@@H]3CCCO3)cn2c1
",2.4455,0.657939807773,3.1125306266986223
"COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
",3.3854,0.826466770141,1.790099036355123
"COc1cc2c(cc1OC)[C@H](c1cc(Br)ccc1F)N(C(=O)CCl)CC2
",4.3183,0.634672948142,2.8117287142291723
"CN(C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccc(Cl)cn1
",2.5005,0.5228934852489999,2.540305302110708
"COc1ccc(C(=O)CCC(=O)NNc2cc(C#N)cc(Cl)n2)cc1F
",2.86058,0.433917493277,2.5131083356175083
"COC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21
",2.7826,0.410025640653,2.53353349626917
"Cc1cc(NC(=O)N(Cc2ccncc2)Cc2cccnc2)ccc1F
",4.15842,0.722535127746,2.125322412540584
"C[NH+](CCC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(C#N)c1
",2.15688,0.843297965904,3.7563216883062704
"CC[C@@H](C)N1C(=O)c2ccc(C(=O)[O-])cc2S1(=O)=O
",-0.0069,0.7993917283799999,3.5866126298284917
"O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Br
",3.0413,0.7216945110609999,1.9594446431567023
"CCN/C(=[NH+]/CCOC)N1C[C@@H](C)C[C@@H](C)C1
",-0.3432,0.416740580288,4.2947123780645065
"Cc1cc(C(=O)Cn2cnc3cc(F)ccc3c2=O)c(C)[nH]1
",2.36344,0.755524279171,2.3736577834162653
"COc1c(C)cnc(CNS(=O)(=O)N2CCCC[C@H]2C)c1C
",1.91584,0.901997167907,3.0047010434907317
"C=CCCCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C
",1.98522,0.568658359464,2.352604179872728
"CC(C)CN1CCO[C@@H](COC(=O)c2ccc(-n3cccc3)nc2)C1
",2.3859,0.7543543135590001,2.951542768634462
"NC(=[NH2+])[C@H](NC(=O)N1CCCCCC1)c1ccccc1
",0.4296,0.563620959179,2.8944812144889336
"CC(C)([C@@H](O)C[C@@H]1CCCc2ccccc21)[NH+]1CCCC1
",2.3148,0.8742923889290001,4.377843819274778
"CCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)cc1
",4.80882,0.420424620921,2.2380187385674315
"Cc1ccc(NC(=O)CCCNC(=O)c2ccco2)cc1S(C)(=O)=O
",2.14022,0.7350348779610001,2.082507423467611
"C[C@H]([NH2+]CC1(CO)COC1)c1ccc(F)cc1F
",0.5981,0.8273589153740001,3.960560569124775
"Cc1nc(COc2ccc(-c3nc4cc(Br)ccc4n3C)cc2)no1
",4.2732199999999985,0.491888848081,2.317147390022797
"CCN(C(=O)N[C@@H]1CCOC1)[C@H]1COC[C@H]1C(=O)[O-]
",-1.4283,0.71615570944,4.148222864753657
"CCc1ccccc1NC(=O)[C@H](C)Sc1ccc(F)cc1
",4.5074,0.787594367738,2.197248386266782
"O=C(Nc1cc(C2CCOCC2)[nH]n1)[C@H]1Cc2cccc(F)c2O1
",2.385,0.905783742238,3.1763470837005867
"CCC(=O)Nc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C
",3.10272,0.7122739246780001,1.9179393486185905
"CC1(C)[C@@H](NC(=O)c2ccc(Cl)c3cccnc23)[C@@H]2CCO[C@@H]21
",3.4315,0.898421591614,3.5483558556409536
"C[C@H](CCCO)NC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1
",3.8771,0.675877035179,2.7767837576454513
"CCOc1ccccc1/C=C/C(=O)N1CCC(CC(=O)N2CC[NH+](C)CC2)CC1
",1.0841,0.737192803643,3.1873173774989825
"Cc1ccc(NC(=O)[C@@H](C)[S@@](=O)[C@@H](C)C(C)C)cc1Cl
",3.76862,0.87215657141,3.4316225289461304
"COCCc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
",2.7823,0.765360321274,1.83534583685981
"CCC[NH2+]C[C@H](Cc1ncnn1C)c1ccc(C)cc1
",1.4232200000000002,0.7836944506219999,3.809369473598247
"COCC(=O)N1CCC[C@@H](c2nc(C)cc(Nc3cccc(C)n3)n2)C1
",2.5844400000000003,0.8856690995350001,2.965623204873664
"CC(C)[C@]1(C)C[NH+]=C(N)N1c1cccc(Br)c1
",1.0791,0.8691335430589999,4.066814803261588
"Cn1cc(C(=O)NCc2ccc(C(=O)NCc3ccccc3)cc2)c(=O)c2cccn21
",2.498,0.507890969159,2.429704913628328
"CCCn1nnnc1CS(=O)(=O)C[C@@H](C)CC
",1.044,0.741808722467,3.260119819983995
"CNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1
",0.3595,0.810839510695,2.300846488750292
"CCCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c1
",4.0981,0.648226953355,2.4374200371212265
"CCn1c(Sc2cnn(C)c(=O)c2Cl)nnc1-c1ccccc1
",2.8633,0.720224399947,2.45626711025194
"Cc1ccccc1/C=N/NC(=O)Cc1nnc(NC(=O)c2ccccc2)s1
",2.79162,0.505252754689,2.1609880920155344
"O=C(CC1CCCC1)N1CCC[C@H]1[C@H]1CCC[C@@H]1O
",2.7187,0.848012041892,3.261361938510088
"Cc1c(C(=O)N2CCC[C@]3(CC=CCC3)C2)cnn1-c1ccccn1
",3.53822,0.769811544934,3.6678405181628833
"CC[C@@H](CC(=O)N1CCc2nn(C)c(=O)cc2C1)c1ccccc1
",2.2489,0.8681934208299998,2.9191259201582462
"Cc1cc(C)c(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(C)c1
",2.53456,0.8170698657909999,2.6973545017944836
"CCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1
",3.4173,0.7635549182179999,2.4490426506355765
"CC[C@H]1CCC[NH+](Cc2ccc(C[NH2+]C3CC3)cn2)C1
",0.5123,0.7949515520170001,5.324243368239354
"C[C@@H]1C[C@H](c2ccccc2)C[C@H](Nc2cccc(NC(=O)CO)c2)C1
",4.0017,0.744741814903,3.0620093010922838
"CCOc1cccc(C[NH+](C)[C@H]2CCCc3c2cnn3C)c1O
",1.6167,0.888815030852,4.157652279508752
"Cc1cc(C)n(-c2ccc(SCCOC(=O)c3ccccc3)nn2)n1
",3.22824,0.378487193657,2.2962377746381812
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc[nH]1
",1.4335,0.8841728981170001,3.310670615842477
"Cc1c([C@H](C)[NH2+][C@@H]2CC=CCC2)nnn1-c1ccc(F)cc1
",2.44792,0.881508550119,4.121794545040356
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)[C@H](N)c1ccccc1
",-0.0356,0.818682327764,4.737534991678557
"CCOCc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1
",1.6396,0.6579635101169999,3.5154119994036934
"COc1ccc(NC(=O)N(Cc2ccsc2)C2CC2)c(OC)c1
",3.9618,0.840921449417,2.155486045163183
"CC[C@@H](O)C[NH+]1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C
",1.2268,0.848558489659,4.449662273185711
"N#CCCN(C(=O)CC1CCCCC1)c1ccc2c(c1)OCCO2
",3.67488,0.804622946402,2.4330539028911176
"Fc1ccc(Cn2cc(Cl)cn2)c(F)c1
",2.863,0.767160512976,2.0595671847379844
"CC(C)N(C(=O)Cc1c(F)cccc1F)C1CCC1
",3.2968,0.805196594456,2.252587405062979
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
",2.1064,0.8760122293379999,1.978503761253796
"CCOC(=O)N1CCC([NH2+]CCc2cc(Cl)c3c(c2)OCCO3)CC1
",1.838,0.865484045718,3.2912550823304887
"Cc1c(Cl)cccc1NCCNc1cccc(Cl)c1
",4.8258199999999984,0.738472435985,1.8471412512168257
"O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)N1
",1.4091,0.692479061052,3.024726351776832
"O=C(OCC(=O)N1CCNC1=O)c1cccc(O)c1
",0.1008,0.775018423055,2.1509026445404817
"CCOc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1
",3.3637,0.904545029044,2.4097618371330793
"C[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(N)=O)cc2[N+](=O)[O-])C1
",1.8617,0.50186198676,2.914749334193573
"O=[N+]([O-])c1cccnc1N1CCC2(CC1)OCCO2
",1.3331,0.5993067301330001,3.0032280983599597
"CC(C)[C@H]1CN(C(=O)c2ccn3nnnc3c2)CCC[NH+]1CC1CC1
",0.2897,0.886773894775,4.519923135994333
"CCCCN(CC)c1ccc(C(=O)N2CC[S@](=O)C(C)(C)C2)cc1
",3.2961,0.7766542722830001,3.2416267840002853
"O=C([O-])c1c(C2CC2)nn(-c2ccc(Cl)c(F)c2)c1Cl
",2.5591,0.8728562647239999,2.8440722056478482
"Cc1ncccc1NC(=O)N(C)CCOc1ccc(F)cc1
",3.07182,0.912251155527,2.0338417194696348
"CC(C)NC(=O)c1ccccc1NC(=O)CSc1cccc(F)c1
",3.6947,0.762721697125,1.8680966386628093
"Cc1ccc(N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cc1
",2.91892,0.898403209435,3.1552753379266703
"Nn1c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)nnc1C1CC1
",1.9216,0.616422314168,2.6390362911216982
"C#CCn1/c(=N\C(=O)c2cc(C)on2)sc2c(OC)ccc(OC)c21
",2.39072,0.670367297185,2.8632312361766434
"Cn1cc(CCC(=O)N(Cc2ccccc2F)c2ccncc2)cn1
",3.1202,0.684742125493,2.33692431309972
"CC[C@H](CCO)NC(=O)Nc1ccc(OC)c(F)c1
",2.1168,0.744037412202,2.4689848546805617
"CC(=O)N1CCN(C(=O)[C@H](C)Sc2ccccc2F)CC1
",1.997,0.80600265382,2.4824554446671776
"COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC
",4.9897,0.395658304354,2.8626085183240715
"O=C(c1ccc[nH]c1=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
",2.6674,0.8692582271729999,3.3885660928408394
"CCc1ccc([C@H](CNC(=O)Cn2cnc3ccccc3c2=O)[NH+](C)C)cc1
",0.9609,0.651925064022,3.2865614432353807
"NC(=O)c1ccc(CNc2cc3c(cc2Cl)OCCCO3)c([N+](=O)[O-])c1
",3.1205,0.602357182457,2.3866349689157165
"FC(F)(F)CCN[C@@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",1.4229,0.7851182524860001,4.793131377525427
"Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1Cl
",4.05172,0.739744587547,1.8547506433098155
"Cc1cc(CN2CCN(C(=O)NCCCc3c(C)noc3C)CC2)no1
",2.04786,0.796156073213,2.4457446661788382
"COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)cc1OC
",2.5554,0.550602035074,2.9324058818542103
"COC(=O)CC1CC[NH+](Cc2oc(C)cc(=O)c2[O-])CC1
",-0.6201800000000001,0.780069722444,4.351176776930843
"CC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NC(C)C)cc1
",3.3708,0.7455994385,2.9875974382536463
"Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1
",2.85252,0.89381851205,2.811704581733263
"C/C=C(\C)C(=O)NCc1cccc(C(=O)NC)c1
",1.6286,0.800029276425,2.0897962737156193
"C[C@@H]1NC(=O)N(c2ccc3ccc(=O)oc3c2)C1=O
",1.2377,0.62342113683,2.91891456887058
"O[C@H](Cc1ccsc1)[C@@H]1C[NH+]2CCN1CC2
",-0.7658,0.758204045921,5.749333030153028
"CCOC(=O)C1CCN(C(=O)NC[C@@H](C)C[NH+]2CCCC2)CC1
",0.2859,0.705863629381,3.927833139751181
"Cc1ccc(NC(=O)c2cc[n+]([O-])cc2)c(OC[C@H]2CCCO2)c1
",2.43852,0.675441550503,2.821226175912722
"NC(=O)C1CCN(C(=O)/C=C/c2ccc(-c3ccccc3)s2)CC1
",3.1522,0.857153832298,2.2153973524850024
"COc1ccccc1NC(=O)[C@H](C)S(=O)(=O)c1nc(C)cs1
",2.2610200000000003,0.904148597448,2.817030274259963
"CCOCCNC(=O)Nc1cccc(Cl)c1F
",2.6371,0.7972299160040001,1.945467891169525
"CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C)c1)/C(=C(/[O-])OC)C(C)=N2
",3.4267199999999995,0.341237934656,3.811107657002141
"FC(F)(F)CN(Cc1nc(C(F)(F)F)cs1)C1CCCC1
",4.4688,0.7237089651809999,2.7530525273147606
"Cc1c(N)cccc1SCCCCO
",2.44182,0.446423429186,2.256106621195098
"CC(C)C[C@H]1NC(=O)N(CN2CCc3sccc3[C@@H]2c2cccs2)C1=O
",3.6811,0.7722485393140001,3.50638573820232
"COc1cccc(C[C@@H]2CN(Cc3cc(C(C)(C)C)[nH]n3)CCO2)c1
",3.1593,0.893299583516,3.01947630059546
"C[C@@H]1CN(CC[NH+](C)C)CC[C@@H]1[NH3+]
",-1.9168,0.563932118532,5.563263465334951
"Cc1ccc(N2CCC[NH+](Cc3ccc(F)cc3C(F)(F)F)CC2)nn1
",2.23812,0.844957573773,3.9294111694451903
"CCn1nc(C)c(Nc2nc3sc4c(c3c(=O)n2C)CCCC4)c1C
",3.45064,0.763117033253,2.6701960713414774
"CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)[O-])cc3)oc12
",2.85338,0.7363738034209999,2.817216936435372
"O=C(Cc1ccccc1)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2F)C1
",4.0205,0.8652964166329999,2.468125283875743
"CC(C)=CC(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1
",2.53332,0.871229411614,2.2348716547907905
"Cn1[nH+]c(CC2CC2)cc1N
",0.3739,0.668085503754,4.326104951681844
"O=C1C[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)CN1Cc1ccco1
",2.116,0.8293638638799999,2.64282429902957
"C[C@H]1CN(C[C@@H]2CCCN2C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@H](C)O1
",0.4567,0.8082998847759999,3.7077315700396607
"C[C@H]1[NH2+]CC[C@H]1C(=O)N(C)Cc1cc(C#N)ccc1F
",0.62758,0.8960514776109999,4.111269420807473
"Cc1ccc2nc(NCc3cn[nH]c3)nn2c1
",1.37292,0.717574449745,2.7510028895328653
"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]CC1(C(N)=O)CCOCC1)C2
",1.0467,0.824777661441,5.371877335118801
"Cc1nn(C)c(Oc2cccnc2)c1C[NH+](C)C[C@H]1CCCCO1
",1.4996200000000002,0.879935544448,4.084729792130286
"CC1(C)CCc2c(cc(Cl)c3ccccc23)[C@H]([NH3+])C1
",4.1387,0.672756733052,3.429725309073774
"CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)ccc1O
",2.8948,0.547890392706,3.4792959344268146
"CC[C@@H](Br)c1nc(C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)no1
",5.1636,0.6773628574670001,5.7153867397441385
"CC[NH2+][C@H](c1ccc(SC)cc1)c1ccc(OC)c(Br)c1
",3.8523,0.760259165774,3.4604916717948133
"Cc1ccn(CC[C@@H]2CCC[C@@H]2O)n1
",1.74262,0.801620143252,3.249451938380901
"CCCOC[C@@H]([NH3+])[C@@H]1C[NH+](C)CCN1C
",-2.1478,0.547699076975,5.73736214994845
"C[NH+](C)[C@H](CNC(=O)c1cccc(Cl)c1Cl)c1ccsc1
",2.6705,0.855795722743,3.6347395295478147
"C[NH+](Cc1cccnc1)C[C@H]1Cc2[nH+]c[nH]c2CN1
",-1.047,0.690086143357,5.545257768740753
"COc1cc(C)c(N[C@H](C)C(=O)N(C)c2ccccc2)cc1OC
",3.47562,0.8626669337790001,2.4911988119723136
"C=CC[NH2+]CC(=O)N(C)C1CCCCCC1
",0.917,0.427786228944,3.471000783040638
"CCOc1ccc(Br)cc1[C@@H]([NH3+])c1ccc(OC)cc1
",3.1877,0.897489126497,2.8979021080690366
"COCCNc1nc2nonc2nc1N1CC[NH+](Cc2cccc(Cl)c2)CC1
",0.6296,0.563910315767,3.715861953668292
"COc1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
",1.9083,0.813321062073,2.6212561096804574
"Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
",2.76542,0.692706522901,2.6020075970815353
"O=C(CSCc1ccc(F)cc1Cl)NCC1CC1
",3.2385,0.856387511584,2.0612197336842217
"C[C@H]1CN(CCNc2ccccc2S(=O)(=O)C(F)F)C[C@@H](C)O1
",2.204,0.8565362745880001,3.1380109608274327
"COC(=O)c1cccc(NC(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)c1
",4.9792,0.358975848486,2.0241105718273733
"CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F
",3.0987,0.459085440745,2.1849097470239047
"O=S(=O)(Nc1ccc(-c2noc(-c3ccccn3)n2)cc1)c1ccc(F)cc1
",3.7385,0.535969836542,2.067809254064373
"C[C@H](NCC#Cc1ccc(C(F)(F)F)cc1)c1ccc([S@](C)=O)cc1
",4.1451,0.793466978106,3.3010987259891515
"O=C(c1cc(C(F)(F)F)ccc1F)N1CCC[C@H](O)C1
",2.4414,0.807154469105,2.5328957893877195
"O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1
",-0.4455,0.737552789295,2.9406889163030705
"O=C(Nc1cccc2ccccc12)n1ccnc1
",3.1165,0.6972835701219999,2.0337292140906094
"Cc1n[nH]c2cc(NC(=O)[C@@H](c3ccccc3)N3CCCCC3=O)ccc12
",3.56362,0.726769062202,2.841280512047321
"COc1cc(C(=O)N[C@@H]2CC[C@@H](SC)C2)ccc1[N+](=O)[O-]
",2.6173,0.665562516941,3.0693985142349915
"Cc1cccn2nc(N[C@H]3CC[NH+]4CCC[C@H]34)nc12
",0.26922,0.831976280276,5.003667173275322
"O=C([O-])Cn1cc(-c2ccccc2CO)cn1
",-0.2077,0.8155670845469999,2.657645427994403
"O=C(COc1ccc(Br)cc1F)NC(=O)NC1CCCC1
",2.7354,0.864448839037,1.9858394483330808
"Cc1ccc(N[C@@H]2CCN(c3c(F)cccc3F)C2=O)cc1C(N)=O
",2.5895200000000003,0.891991697585,2.8239663472297813
"N#CCCCN1CC[NH+](C/C=C/c2ccccc2)CC1
",1.2040799999999998,0.797422559076,3.5757569948699253
"COCC[C@@H](C)NC(=O)C(=O)Nc1cc(OC)ccc1F
",1.314,0.785208489374,2.4955555982341195
"CC1(C)CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])C1
",-2.0046,0.625361909669,4.339612521084224
"COc1ccc(N[C@H]2CSCC(C)(C)C2)cc1OC(F)F
",4.2402,0.8443007532529999,3.199690988433756
"CN1/C(=C\C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)C(C)(C)c2ccccc21
",3.0519,0.519835594323,3.159589267890457
"CC[NH2+][C@@H]([C@@H]1CCC[C@H](CC)C1)C1([NH+](C)C)CCCC1
",1.612,0.745015485623,5.244856827340044
"C=CCOc1ccc(C[NH2+]Cc2nnc3n2CCCCC3)cc1
",1.8329,0.798922408088,3.1805205422046035
"CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1
",5.548019999999998,0.7143193888160001,2.8943098727824648
"Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCC1
",1.68832,0.881933118088,2.541107594366389
"CCc1cnc(NC(=O)[C@H]2CCNC(=O)C2)s1
",1.1702,0.859734935536,3.0120850373752983
"COc1ccc(CCCC(=O)Nc2nccn(C)c2=O)cc1F
",1.8894,0.8877443407250001,2.1670102056661413
"COc1ccc2cc(CNc3cc(Cl)ccc3C)c(=O)[nH]c2c1
",4.11062,0.7288549731389999,2.0293561043347808
"CC(C)[C@@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1
",2.5371,0.842421792755,3.4490664344412787
"C[C@@H](Oc1ccc(I)cc1)C(=O)NCc1ccc(C(=O)[O-])cc1
",1.7384,0.722725481667,2.7350728919701157
"CC(C)[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Sc2nnnn2C)C1
",-1.2947,0.766223402368,4.860290959269013
"CCN(Cc1ccc(N(C)C)cc1)C(=O)COc1ccccc1
",3.1801,0.775638504382,1.8127468735655492
"COc1ccc([C@@H]2CCCN2C(=O)c2ccc(F)cc2F)cc1OC
",3.9593,0.811462823532,2.3964259554476492
"C[C@H](NC(=O)c1c(O)cccc1O)[C@@H]1CN(C)CCO1
",0.5467,0.767582454419,3.37022326696132
"CC1(C)C(Nc2[nH+]ncc3ccccc23)C1(C)C
",2.8954,0.871953702967,3.660314641062558
"CCc1nn(C)c(OC)c1CNC(=O)c1cnn(C2CCCCC2)c1
",2.6228,0.870538760281,2.730910174421496
"Cc1ccc(C)c(CSc2nnc(NC(=O)Cc3ccccc3)s2)c1
",4.62844,0.48588219429,2.0202570054074123
"Cc1cc(C(=O)CN2CCOC[C@@H]2C#N)c(C)n1Cc1ccc(F)cc1
",2.69942,0.7706043968590001,3.011456691046876
"N#Cc1ccc(CNC(=O)N[C@@H](c2ccccc2)c2ccco2)c(F)c1
",3.87918,0.7099018825910001,2.673717791152251
"CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1Cl
",4.7145199999999985,0.405488707901,2.4284699182480285
"COc1ccc(Br)c(C(=O)NCc2ccc(N(C)C)cc2)c1
",3.4537,0.8660202640829999,1.8184610621047896
"CCOc1ncccc1CNC(=O)[C@@H]1CC(=O)Nc2ccc(OC)cc21
",2.2311,0.831452303355,2.8076554294058877
"CNC(=O)[C@@H]1CCC[NH+](CC2=Cc3ccccc3OC2)C1
",0.5033,0.867328647492,4.407084399350442
"O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cc(Cl)ccc2O)[nH]n1
",3.0944,0.646358511762,2.36386025869443
"C/C=C(/C)C(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",2.9729,0.8185149537399999,3.9409199055941775
"CS(=O)(=O)c1c(Cl)cccc1NC(=O)C=C1CCSCC1
",3.1354,0.843271899318,2.9639998538539203
"C[C@@H]1CC[C@@H](C)N(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)C1
",3.8967,0.879822622576,3.073552658203318
"CC(C)=C[C@H]1[C@@H](C(=O)NN2CC(=O)NC2=O)C1(C)C
",0.8078,0.594647302265,3.807726373136357
"CCCN(CCO)C(=O)Nc1ccc(S(C)(=O)=O)cc1
",1.3263,0.838656200166,1.9872465646222055
"Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1
",2.21522,0.415487597966,3.2964909127165054
"Cc1ccc([C@H]([NH3+])[C@@H]2CN(C(C)C)CCO2)cc1
",1.38722,0.8884154279090001,3.591827932526831
"CCS(=O)(=O)N1CCN(c2nc(C)nc3ccc(N4CCOCC4)cc23)CC1
",1.24652,0.766287367551,2.4421565831242016
"CN(C)c1nc(N)nc(/C(C#N)=C\c2cnc(-c3ccccn3)s2)n1
",2.10248,0.713671896073,3.076428267595928
"C=CC[C@H](C(=O)OCc1ccccc1)c1ccccc1
",4.0897,0.559520100406,2.3197236408466058
"COCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccccc1F
",2.2143,0.8657587342190001,2.738044826495285
"Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1
",1.15862,0.525742471775,2.6872417194696343
"COC[C@@H](O)CN(C)C(=O)[C@H](C)Oc1ccc(Cl)c(Cl)c1
",2.2264,0.8317036297,2.96724118191214
"COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O
",1.1247,0.561828026745,2.3420454613096164
"CCOC(=O)Nc1ccc(NC(=O)NC2CC[NH+](C)CC2)cc1
",1.0536,0.677945554281,3.030100719719396
"CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)N1CCO[C@@H](c2ccc(F)cc2)C1
",1.4926,0.868620630751,3.99056889828548
"CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccc(F)cc1
",3.8898,0.519206002182,2.2052492194435764
"CC(C)[C@@H](C#N)N1CCN(C(=O)c2cccc(N3CCCNC3=O)c2)CC1
",1.91228,0.884506413171,2.9787778181824827
"C[C@@H](NC(=O)Cc1ccc(Br)cc1)C(=O)N1CCCCC1
",2.5088,0.903211211262,2.30415477479351
"CCc1ccc([C@H](C)NC(=O)Nc2ccc(OC)c(C)c2)cc1
",4.44872,0.819772580191,2.191022891970114
"COCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
",0.17032,0.756928487237,3.1574697098755187
"Cc1cccc(N2C(=O)C3=C(C2=O)[C@@H](c2ccccc2)n2ncnc2N3)c1
",2.42892,0.712652759156,3.2943603937041264
"Cc1nc(-c2ccc(CC(=O)N3CCS(=O)(=O)CC3)cc2)cs1
",1.91802,0.85312810374,2.3187449800744258
"CCN(C)C(=O)c1cc(-c2ccc3c(c2)OCO3)n(CC)n1
",2.3906,0.870219319392,2.4225188906855166
"CC1(NC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)Cc2ccccc2C1
",2.1038,0.923168400657,3.0250353296137886
"O=C1N(CCC[C@H]2CCCO2)C[C@@H]2C[NH2+]CCN12
",-0.3712,0.771155621151,4.474375769972405
"COC[C@@H]([NH3+])CN(C)C(=O)N1CCCCC1
",-0.219,0.749812469034,3.538235112701257
"C[NH2+][C@@H]1[C@@H](CN2CCO[C@H]3CCCC[C@@H]32)CCC1(C)C
",1.6278,0.859029101426,4.625305841880985
"Cc1cc(C)n([C@@H](C(=O)[O-])C(C)C)n1
",0.44694,0.717835779975,3.519833656611496
"C[C@@H]1CCC[C@H]([NH+]2CCC([NH2+][C@H]3C=CCCC3)CC2)C1
",1.2845,0.734377317215,5.780781389642148
"C[C@H](NC(=S)NCc1ccccn1)c1ccccc1
",2.8069,0.8331577842479999,2.29823732912919
"CC1CC([NH2+]Cc2c[nH]nc2-c2cccs2)C1
",2.0001,0.858192749267,3.993821055937888
"CCOc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
",3.2414,0.781146077164,2.034010134964785
"COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)N[C@@H]3N=NC(C)=C23)cc1O
",4.6158,0.7435013614370001,4.1622514155378845
"CC(C)(C#N)CCC[NH+]1CC(C)(C)C1(C)C
",2.01968,0.779583497427,4.761292822065064
"COc1ccc(C(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c(OC)c1
",4.2524,0.208561027433,2.636851153421468
"O=C1CCC(=O)N1c1cc([N+](=O)[O-])ccc1F
",1.3873,0.44728455849,2.1983913310044367
"CN(CC(=O)Nc1nc2ccccc2s1)S(=O)(=O)c1ccccc1
",2.5555,0.755836839813,1.9218599533112852
"COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c1OC
",3.0864,0.713419230005,4.223413769819014
"C[C@H]1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)c2cc(F)ccc2C(=O)N1
",3.4181,0.849299201338,3.1905729449984044
"COc1ccc2c(c1)[C@H]([NH3+])[C@@H](n1ncc3ccccc31)C2
",2.1253,0.784455607378,3.5307181950629243
"COc1nc2ccccc2nc1NC[C@H]1CCC[NH2+]1
",0.7761,0.865397094194,3.875223443015305
"O=[N+]([O-])c1ccc(N[C@H]2CCN(c3nc4ccccc4o3)C2)nc1
",2.8218,0.577646786345,2.8933099408434426
"C[NH2+]C1(CC(=O)Nc2cc(Br)ccc2O)CCCCC1
",2.3794,0.736254134931,3.2349748613255045
"CC(C)NC(=O)Cc1ccc(NC(=O)N(C)CCc2ccccc2)cc1
",3.4601,0.783497516645,1.886267213383576
"CC(C)c1noc(CC[NH2+][C@H]2CCCC[C@@H]2C(C)(C)C)n1
",2.9038,0.9006072074779999,4.295270132272127
"CCO[C@H]1C[C@H]1/C([O-])=N/S(=O)(=O)Cc1ccccc1
",0.7002,0.5780182966449999,3.76129201609717
"C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1
",4.1264,0.6904628639560001,4.040073633672328
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2nc3ccccc3o2)CC1
",3.3488,0.524539309661,2.397487774638181
"C[C@H](Cc1ccco1)NC(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",1.5176,0.81800228708,3.8004320084401577
"C=CC[C@@H](SC(=S)N1CCN(C)CC1)c1ccccc1
",3.5693,0.604225261927,3.053831012059783
"Cc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2)no1
",4.56652,0.466953610527,2.1890263063887403
"O=C(Nc1cccc(-n2cnnn2)c1)N1CCC[NH+]([C@H]2COC[C@@H]2O)CC1
",-1.4555,0.641593467703,4.4891223665783935
"C[C@@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-])c1ccc(-n2ccnc2)cc1
",1.3818,0.843466111551,3.7060705957835074
"C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1csc(CC(=O)N(C)C)n1
",1.063,0.834470701036,4.144541871258452
"CC[NH+]1CCN(CC(=O)Nc2cnc(C(C)(C)C)nc2)CC1
",-0.067,0.842183368536,3.5734724114112213
"COc1ccc(Br)cc1C(=O)CCC(=O)N[C@H]1CCCc2c1cnn2C
",3.3479,0.714485937935,2.8654177026380245
"C[C@@H]1C[C@@H]([NH3+])CN(c2cccc(F)c2C(N)=O)C1
",0.3813,0.815855957314,3.784617540062153
"O=CNc1ccc(C(=O)N[C@@H]2CCC[C@@H]2Cc2ccccc2)cc1
",3.3961,0.785083995759,2.764255640195266
"COc1ccc(C[NH+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1
",3.4003,0.490605615844,5.439715354122429
"C[C@H]1CN(C(=O)C2=C(c3ccc(F)cc3)N=NC2)C[C@H](C)O1
",2.6384,0.8402461881029999,3.559860230967331
"C[C@H]1Cc2cc(CC(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2O1
",4.0092,0.7553390037909999,2.9736711623086904
"CC1(C)[C@H]2C[NH2+]C[C@H]2CN1c1ccc2nnnn2n1
",-1.0727,0.7429284724799999,4.916485086423071
"O=S(=O)([N-]c1ccc(Oc2cccnc2)nc1)c1cccs1
",3.7245,0.6905253491159999,3.2715197514175265
"O=C(CCn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)Nc1ccc(O)cc1
",3.8904,0.582233904953,3.457722029989288
"CCN(C(=O)C[C@@H]1CCS(=O)(=O)C1)[C@H](C)c1cccc(OC)c1
",2.4295,0.798292050529,3.111756015772487
"O=C(NC[C@H]1CCC2(CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)O1)c1ccccn1
",4.4715,0.5678406763399999,3.3266165847185434
"COc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N1CCCC1=O
",3.2762,0.848728338097,2.062385521890928
"Cc1cc(N2CCC(O)(c3ccccc3)CC2)n2nc(C)c(C)c2n1
",3.14256,0.7704212785760001,2.576560661962125
"COc1ccc(CNS(=O)(=O)c2c[nH]cn2)cc1
",0.8968,0.855346477701,2.4347756069873903
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)C#Cc3ccccc3)C2)cc1
",3.4513,0.776735984606,3.0646736048393164
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",2.5966,0.772782280907,3.4857430219214813
"Cc1cccc(/N=C(\NC(=[NH2+])NC(=O)c2ccccc2)Nc2nc(C)cc(C)n2)c1
",1.63616,0.395817249794,2.9346675169010883
"C[C@@H]1CCC[C@@]1(O)C1(C#N)CCOCC1
",1.85788,0.7214604640469999,4.1173724385256465
"Cc1cc(C(=O)NNC(=O)[C@H](C)Oc2ccc3ccccc3c2)nn1C
",2.11022,0.707223648889,2.633384615177538
"Cc1ccc(NC(=O)NNC(=O)c2ccc(Cl)nc2)c(Cl)c1
",3.16332,0.572341198423,2.0777586661400966
"CC(C)(CNC(=O)[C@H]1CC[C@@H](C[NH3+])O1)S(C)(=O)=O
",-1.2847,0.6906282776639999,4.367298865423722
"Cn1cc(C(=O)N2CCC[C@@H]2c2cc[nH]n2)cn1
",1.1205,0.872939160301,3.3907108046035805
"C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(N)c1
",3.72644,0.426373780784,2.4804918435391152
"O=C(Cc1ccc(Br)cc1)NCCC[NH+]1CCc2ccccc2C1
",2.1391,0.733619397624,3.5241209298544325
"CN(Cc1ccccc1F)C(=O)NCCc1c(F)cccc1F
",3.488,0.8779099875390001,2.0550467441276794
"Cc1nc2c(s1)[C@H](N(C)C(=O)Nc1ccc(-c3cc[nH]n3)cc1)CCC2
",4.38292,0.6906083936220001,3.4863430219214813
"CSc1cccc(C[NH+]2CCC[C@H](Nc3ccccc3)C2)c1
",3.0679,0.815812894791,3.9320540885737447
"C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N2CCNC(=O)C2)o1
",1.3746,0.855930917033,3.3832743458823984
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",2.4433,0.605745780013,2.522675643309816
"CCOc1ccc(NC(=O)Cn2c(=O)c3c(OC)c(CC)cnc3n(C)c2=O)cc1
",1.7036,0.638477029271,2.354640297798431
"C[NH2+]CC/C=C/Cc1csc(C)n1
",1.13352,0.563538723516,4.046032265601342
"CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
",2.7066,0.539449038782,2.455142502986675
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",3.7802,0.739007938701,3.340164525702578
"C[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1ccccc1
",3.6615,0.7767228059610001,2.328404120413808
"O=C1N=C([O-])/C(=C\c2ccc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)C(=O)N1
",3.8193,0.352156776434,2.9644993074634662
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",1.8796,0.924724244523,3.981365199662424
"Cc1nc(CN2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)no1
",1.58402,0.7098373121610001,2.523864091814156
"CSCCCCNC(=O)N1CCC[C@H](NC(C)=O)C1
",1.4397,0.734137768221,2.7001061508734825
"CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(C(C)=O)CC2)ccc1C
",1.51662,0.723549352483,2.6325697675885142
"C[C@H](Cc1cccs1)N(C)C(=O)NCCCc1ccc(O)cc1
",3.6589,0.7400909743430001,2.7024208320588734
"COc1ccc(C(=O)Nc2ccccc2C#N)cc1I
",3.4237800000000003,0.815981701468,1.9134559052815483
"COC(=O)[C@H]1CN(Cc2ccc(OC)s2)C[C@@H]1C
",1.9976,0.7877471382879999,3.418332855603756
"O=C(Nc1ccnn1C1CCN(C(=O)Cc2c(F)ccc(F)c2F)CC1)C1CC1
",3.0551,0.7675265807780001,2.5451042377605404
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",3.9046,0.7103880196619999,2.1346031043085105
"Cc1cc(F)ccc1CCNC(=O)NC[C@@](C)(O)C(=O)[O-]
",-0.52328,0.683413650115,3.0999983397031765
"Cc1nc2ccccc2n1C[C@H](C)C(=O)Nc1ccccc1OC[C@@H]1CCCCO1
",4.5674199999999985,0.595732188589,2.9928955047903485
"CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1
",3.8419,0.4664826837,3.145545980424049
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",2.06104,0.511081592578,2.467081336511089
"CC1(C)CCC[C@H]1NC(=O)NC[C@@]1(O)CCSC1
",1.7323,0.7386968779340001,3.988979932526832
"O=S(=O)(c1cccc(F)c1)N1CCN(C[C@H](O)c2ccccc2)CC1
",1.8656,0.8855585149940001,2.375768608287768
"C=CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccoc1C
",5.11364,0.410510212318,2.862342568244744
"COc1ccc(OC)c(N2C[C@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCCC3)c1
",3.1253,0.749815774009,3.298437543752525
"O=C(NCc1ccncc1)NC1CCC(c2ccccc2)CC1
",3.6072,0.883332978952,1.9370646598516623
"COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2Br)ccc1Cl
",4.59162,0.6517119489450001,3.105747961559442
"COC(=O)C[C@@H]1C(=O)Oc2cc(OCc3nnn[n-]3)ccc2[C@H]1C
",0.6096,0.584389698174,4.390821509619959
"C[C@H]1CCC[C@@](C[NH3+])(N(C)CCS(C)(=O)=O)CC1
",0.5437,0.760773436628,4.111082355603755
"CSCC[C@@H](C)[NH2+][C@H](C(N)=O)c1ccccc1
",0.918,0.770221617669,3.954438728310007
"C[NH+](C)C(C)(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1
",-0.7446,0.80406819752,4.106635589217023
"CC[NH+]1CCC[C@@H]1CNC(=O)c1ccc(OC2CC[NH+](C)CC2)c(OC)c1
",-0.4519,0.626465733585,4.8766914553859255
"CCC(CC)(CC(=O)Nc1cccc(OC)c1)C(=O)[O-]
",1.5801,0.828357070279,2.5206004107760536
"CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccc(F)cc2)c1
",3.0638,0.918258436126,1.7559648956482974
"Cc1noc(C)c1CCCNC(=O)c1ccnc(Cl)c1
",2.70244,0.676606583684,2.2132004107760537
"O=C(Cc1noc(CCc2cccc(Cl)c2Cl)n1)NC1CCCC1
",3.7629,0.8182779237819999,2.355161232083665
"CN(CC(=O)[O-])C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",-3.0158,0.562537363006,4.810071779184987
"O=c1n(C[NH+]2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2ccccn12
",-2.1589,0.7225304005580001,4.225051593972921
"C[C@H]1C[C@@H](C)C[NH+]([C@H](C[NH3+])c2cccc(Cl)c2)C1
",1.1838,0.8357354892030001,5.200951431995634
"CSc1ccc(C[NH+]2CCC[C@@H]2c2c(C)noc2C)cc1
",2.9333400000000003,0.873166316621,4.4020192038901635
"O=C(COC(=O)Cn1cnnn1)NC(=O)c1ccccc1
",-0.8271,0.747534947264,2.121299774278324
"Cc1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)n2ncnc2n1
",0.8510200000000001,0.7800950680859999,3.607351236176642
"Cc1ccsc1[C@@H](Cc1ccccc1)N[C@H](C)c1cccnc1
",5.086119999999998,0.65636767467,2.9490975607946286
"COc1ccc(CCNS(=O)(=O)c2cc(F)cc(F)c2)cc1OC
",2.503,0.825974460539,1.9888901466473603
"CCCn1c(C)cc2cc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)ccc21
",3.79892,0.71336143643,3.633690599203456
"O=C(NC1CC1)c1ccc(CN(C(=O)c2ccc(I)cc2)C2CC2)cc1
",3.9882,0.6402414315380001,2.024745822445748
"CC[C@@H](Nc1ccc(OC)c(F)c1)c1ccc(OC)cc1
",4.4061,0.817846520529,2.231959989917369
"O=C(C1CC1)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)CC1
",2.5454,0.55043160661,2.2035452634015678
"CC(C)(C[NH3+])CC[NH+]1CCC(C)(C)C1
",-0.0406,0.6571137359979999,5.791693012120852
"CCN(C(=O)c1cc(C)c(Br)s1)[C@@H]1CCC[C@H]1C[NH3+]
",2.69172,0.8914928518340001,4.1198496749115066
"C[C@@H]1CCC[C@@]([C@H](O)C(C)(C)C)([NH+](C)C)C1
",1.4868,0.742388119377,4.897310339513504
"O=C(NCCc1ccc2c(c1)OCCO2)c1cc(-c2ccccn2)nc2ccccc12
",4.0405,0.5171434092989999,2.190409723669287
"C[C@@H](c1ccccc1Cl)[NH+](C)C[C@@H]1CCCO1
",2.0947,0.872505550263,4.1299265698331205
"CCc1cnc(CN2CCC[C@@H](c3nnc4ccccn34)C2)o1
",2.6593,0.738370240495,3.0688093597302966
"CCC[C@@H]([NH2+]C1CCC(OC(C)C)CC1)C1CC1
",2.8647,0.736953731323,4.237804650757426
"CCO[C@@H]1CCC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)C1
",2.0645,0.923093139952,4.1667116810293665
"C[C@@H](CO)[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1
",2.0012,0.830261587347,3.852428566010996
"CCc1ccc(C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1
",1.9035,0.789677067677,3.19619519672473
"Cc1cc(F)ccc1CCNC(=O)N[C@H](c1nccs1)C1CC1
",3.58362,0.8277959108399999,2.8882404770292887
"O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccc(O)c1
",3.3712,0.608955302667,2.132497350369876
"COc1ccc(N(C)C(=O)[C@H]2CN(C)CCO2)cc1F
",1.1277,0.843928982635,2.9055811040730326
"Cc1ccccc1Oc1ccccc1CNC(=O)N[C@H]1CCC[C@@H]1C(N)=O
",3.24052,0.7199074164239999,2.878392953887424
"Cc1cccn2cc(CCN[C@@H](C)c3nccs3)nc12
",2.9925200000000003,0.7757816483650001,3.0350875665760486
"CC[C@@H](C)NC(=O)N1CCC[C@@H]1c1cc(C)no1
",2.62802,0.8951182406200001,3.1184943940652943
"COc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)cc1
",2.1609,0.789948882079,1.8239033844154433
"C[C@@H]([NH2+]CC1([C@H](O)c2ccccc2)CC1)c1cnn(C)c1
",1.5583,0.8542465901340001,4.100753884463827
"Cc1nn(C)c(C[C@@H](O)[C@H]2C[NH+]3CCN2CC3)c1Cl
",-1.13198,0.777980315997,5.670977759206831
"COc1ccc([C@H]2CCCN2C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c(OC)c1
",4.6886199999999985,0.405272487978,2.6848806721702254
"CC(C)(C)c1ccc(NC(=O)c2cccc(F)c2)cc1
",4.3755,0.826206582516,1.5540517394473827
"CC[NH2+][C@@H](C)c1ccn(CC(=O)OC)c1
",0.3054,0.728848591113,4.212460579967178
"Cc1ccc(NC(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)cc1F
",2.8898200000000003,0.734518223821,3.1565938939059537
"Cc1cccnc1CC(=O)c1ccccc1[N+](=O)[O-]
",2.72362,0.476317605442,2.088017593742224
"Cc1ccc(N2C(=O)CCC2=O)cc1NC(=O)Cc1ccc(F)c(F)c1
",3.10782,0.843424891298,2.1213737202328917
"CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCN(c3ccccc3)CC1)CCCC2
",4.8919,0.579968605408,2.932898364870125
"N#Cc1cccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)c1
",4.53808,0.6844533417280001,2.4858292815634524
"O=C(CS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2
",1.8702,0.929493441625,1.96333347926754
"CN(CCc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
",4.6683,0.640194345979,1.5776306061878211
"CCn1nc(C)c(C(=O)NCCc2nc3ccccc3s2)c1Cl
",3.44702,0.751652111448,2.296851015577383
"COc1ccccc1CNC(=O)[C@@H](C)[S@@](=O)Cc1ccc(Cl)s1
",3.3637,0.796028618803,3.190517039124135
"COc1ccc(Cc2nnc([S-])n2Cc2ccccc2)cc1Cl
",3.485,0.64955928456,2.523410402344464
"CC[NH2+]Cc1c(C)nn(C)c1N(C)[C@@H](C)CC
",1.04652,0.816464832072,4.203806575836838
"CCC[NH2+][C@]1(C(N)=O)CCC[C@@H]1CCn1cccn1
",0.2708,0.759795206087,4.5371296551876386
"CC(C)[C@H](NC(=O)Cn1ccc2c(Br)cccc21)C(=O)[O-]
",1.2945,0.89150784409,3.0858657196916086
"C[C@@H]([NH2+]CCCN1C(=O)COc2ccccc21)c1c[nH]c2cc(F)ccc12
",2.7471,0.653964406956,3.564039091928977
"CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)SC1=S
",3.74722,0.480597507291,3.382531319659667
"Cc1ccc(CCC(=O)N2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)cc1
",0.51702,0.802307900466,3.6953952466869913
"Cc1nc(S[C@@H](C(=O)N[C@]2(C)CCS(=O)(=O)C2)C(C)C)oc1C
",2.10154,0.8122812485609999,3.8293676893448185
"Nc1nnnn1Cc1ccc(Br)cc1
",1.0661,0.8813202227060001,2.1618728933844458
"CCOC(=O)c1[nH]ncc1CNc1ccc(N2CCO[C@@H](C)C2)cc1
",2.4236,0.7836698551260001,2.8923639224806177
"C[C@@H](O)CC(C)(C)CNc1cccc(F)c1C#N
",2.90638,0.837349278222,3.0367309969112743
"CCc1ccc(CNC(=O)CCN2C(=O)CCc3ccccc32)s1
",3.2962,0.8604486981649999,2.227064242117109
"CCCS(=O)(=O)CC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-1.007,0.686950416067,4.37054774021914
"O=S(=O)(NC1CCCC1)c1ccc2[nH]c3c(c2c1)CCCCCC3
",4.0478,0.848572152146,2.2761156611328754
"CCCCN(C)C(=O)C(=O)Nc1ccc(OC)c(F)c1
",2.0313,0.844690581428,2.0425337441093863
"CC(C)CCO[C@H]1CCN(C(=O)NCc2ccsc2)C1
",3.0947,0.865268929721,2.8247816193472346
"CC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@H]1OCC(F)(F)F
",2.2133,0.907518918625,4.048567479752233
"CCCC1CCC(O)(C2(C#N)CCOCC2)CC1
",3.02818,0.829281130193,3.2512670097023233
"C[C@H](OCC1CC1)C(=O)Nc1sc2c(c1C#N)CCCC2
",3.25218,0.893256828012,2.8834731581051134
"Cc1cc(C(=O)N[C@@H]2CCCCC[C@@H]2C(N)=O)c(C)n1CC1CC1
",2.6789400000000003,0.810532808839,3.07020978604941
"C[C@H](CCc1ccccc1)NC(=O)NC1CCCCC1
",3.6396,0.823219346503,2.217894728379763
"O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cccc3ccccc23)C1
",1.8249,0.5069403774600001,2.813667319417668
"C[C@H](C(=O)NC(C)(C)C)[NH+](C)CCC1CCN(c2cc[nH+]cc2)CC1
",0.9251,0.815346132531,4.821597053748349
"CCc1cccc2sc(N(C[C@H]3CCCO3)C(=O)COc3ccc(F)cc3)nc12
",4.5888,0.54245163228,2.793522937495529
"CCn1cc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)c2ccc(Cl)cc2)cn1
",4.8342,0.477974064962,2.936220084806976
"Cc1cc(Cl)ccc1OCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1
",3.90452,0.819241012582,2.319937524265871
"C=CCNC(=O)NCCCOC1CCCC1
",1.8209,0.517214698052,2.2668056659837834
"O=C(Nc1ccc(F)c(F)c1)c1cnn2c(-c3ccco3)ccnc12
",3.5198,0.605022574464,2.331680082330489
"CCOc1ccc(NC(=O)CSc2nc3n[nH]cc3c(=O)n2-c2ccc(C)c(Cl)c2)cc1
",4.20012,0.298188568735,2.5737886232074327
"O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccccc1SC[C@@H]1CCCO1
",5.5862,0.391308007725,2.8809147008917755
"CCCOc1c(Cl)cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1OCC
",4.7897,0.496297373587,2.37265097212128
"C[C@@H]([NH2+]Cc1cnn(-c2ccccc2)n1)c1cccc(OC(F)F)c1
",2.6933,0.713162090792,3.559423537865232
"O=C(C[C@@H](O)c1ccccc1)Nc1cc(F)ccc1O
",2.5935,0.74912550615,2.3137526575195877
"CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(-c2ccno2)s1
",4.6680199999999985,0.642293027662,3.4520611930921774
"COc1ccc2nc(NCC[S@@](=O)C(C)(C)C)c(C)cc2c1
",3.51092,0.894866194824,3.0943756588753457
"CCCCC(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1
",4.5323,0.692122212922,1.8519644523416647
"CC(=O)N[C@@H](CC(=O)NC1CCCC1)c1ccc(Br)cc1
",3.0752,0.8445399318260001,2.42608072003471
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)NCC2CC[NH+](Cc3ccccc3Cl)CC2)C1
",1.9472,0.7512585835850001,4.234358630316258
"CCC1(CC)CCN([C@H](c2ccc(Cl)s2)[C@@H](C)[NH3+])C1
",3.5851,0.8632472718950001,4.223714467810914
"C[C@@H]([NH2+]Cc1ccco1)c1ccc([N+](=O)[O-])cc1
",2.0124,0.651714901636,3.536145646232539
"Cc1c(CN2C[C@@H]3C[NH2+]C[C@@H]3C2)cnn1C
",-0.64648,0.751597137888,4.491448473522044
"C[C@@H]1CC[C@@](C[NH3+])([C@H](O)c2cc(Br)ccc2F)C1
",2.6699,0.881102454411,4.288829417124196
"CCOc1ccc(C(=O)NCCOC)cc1
",1.4615,0.750072181101,1.4768992445791014
"Cc1ccccc1N1CCC([NH+]2CC[C@]3(CCCN(CCO)C3=O)C2)CC1
",0.8535200000000001,0.836942107334,4.62841171680709
"C/C(=N/NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)CCC2
",1.3856,0.6529965646670001,2.9521159799878682
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)[C@@H](C)C(C)C)C1
",2.7163,0.741755834871,3.3250946332873017
"Cc1cccc(C2(C(=O)NC[C@@H](C)CN3CCCC3=O)CC2)c1
",2.40132,0.876620601236,2.8689846708162694
"COc1ccc(C2=N/C(=C\c3ccc(Sc4nccn4C)c([N+](=O)[O-])c3)C(=O)O2)cc1
",3.8326,0.24216041213000006,2.629857025280719
"CC(C)(C)[C@H](OC(=O)[C@@H]1CCc2cn[nH]c2C1)C(F)(F)F
",3.0348,0.844979016679,3.8562334896044503
"CN(c1ccccn1)S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
",3.0646,0.801255888643,2.2893984549703283
"O=C(c1ccsc1)c1c(Cl)cccc1Cl
",4.2859,0.7033150656209999,2.094861690232488
"C[C@H](NC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(Cl)s1
",3.5374,0.750279065259,2.6889134732638222
"CC[C@@H](C)[C@@H]([NH2+]C)C1([NH+](C)C)CCC(C)CC1
",0.6877,0.7202372784909999,5.323609857606243
"O=C(C[NH+]1CCN(CCO)CC1)Nc1ccc(Cl)cn1
",-1.1337,0.677464793115,3.5980259168489277
"CC(C)(C)n1cc(C[NH+]2CCC[C@@H]2COc2ccccc2)cn1
",2.2644,0.919755381523,4.2793440277605
"O=C(CCC1CCCC1)NNC(=S)NC1CCCCC1
",2.7848,0.548259622857,2.1867112861076183
"O=C(/C=C/c1ccc2c(c1)OCO2)OCCN1C(=O)c2ccccc2C1=O
",2.2679,0.460218962411,2.2289585062167188
"CCOC(=O)C1=C(CN(C)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccco1
",2.7262,0.7572327167209999,3.016324579316085
"CO[C@@H]1CCCC[C@H]1NC(=O)N(C)CCS(C)(=O)=O
",0.63,0.8209999097390001,3.2439009975707482
"CCN1CCO[C@H](c2noc([C@@H](C(C)C)[C@@H](C)[NH3+])n2)C1
",0.8328,0.879490637333,4.292584314852531
"CCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
",4.2301,0.68715119243,2.564849587283959
"COc1ccc(NS(=O)(=O)c2cc(C)cc(N)c2)cc1Cl
",3.04002,0.8365501166120001,2.013862243913952
"COc1ccc(C)cc1-n1ccc(C(=O)N(C)C[C@@H]2CCCO2)n1
",2.4403200000000003,0.845102047695,2.7813302188007807
"C[C@H]1C[NH+](C)CCN1CC(=O)NCCc1c(F)cccc1F
",-0.1577,0.818235979137,4.00279389650856
"Cc1ccc(OCC(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
",2.16542,0.7041027645710001,4.024238533390683
"O=C([O-])c1c(F)cccc1NC(=O)C1CCCCC1
",1.7080000000000002,0.910207874219,2.316878841928002
"O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1
",4.2521,0.6894479817899999,2.7055108031992816
"Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1
",4.74324,0.426900527606,2.257086363123872
"O=c1c2cc(NS(=O)(=O)N3CCCC3)ccc2ncn1Cc1ccccc1
",2.1973,0.733005581586,2.1652218198261863
"CCOc1ccc(NC(=O)NCCN2C(=O)c3ccccc3C2=O)cc1
",2.503,0.780347902759,1.86073156846574
"CCOc1ccc(C(=O)Nc2ccc3c(C)n[nH]c3c2)cc1OC
",3.53092,0.734660400671,2.0563509035375294
"CON(C)C(=O)C[NH+]1CCC[C@H]1C[C@@H](C)O
",-1.1756,0.617592877123,5.30038216638204
"CCc1ccc(N2C[C@H](C(=O)Nc3cc(C(C)(C)C)ccc3OC)CC2=O)cc1
",4.5467,0.773948289291,2.5155079924405825
"Cc1ccsc1CNC(=O)CN1CCN([C@@H](C#N)c2ccccc2)CC1
",2.5552,0.8495829132289999,2.7991048680753265
"Cc1ccc(C(=O)N2/C(=N/c3cccc(C(F)(F)F)c3)SCC2(C)C)o1
",5.26212,0.685951659814,2.9221014287919385
"C[C@H]1[NH2+]CC[C@H]1CN(C)Cc1ccccn1
",0.4852,0.816938672545,4.158881918338101
"COC(=O)[C@@H]1CN(Cc2cccn2CCC(C)C)C[C@@H](C)O1
",2.2965,0.757741414448,3.458453921729241
"COc1cc(-c2nc3n(n2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N3)cc(OC)c1OC
",3.9929,0.629231906194,3.217007288231684
"Cc1cc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)nn1C
",4.306019999999998,0.551365700686,2.2442549559208604
"COc1cc(C(N)=O)c(OC)c([N+](=O)[O-])c1
",0.7109,0.611257020402,2.169693530293386
"Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)CC(C)(C)CC3=O
",2.95642,0.654291149097,3.478146357780552
"CC[C@H](NC(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1)c1cccc(Cl)c1
",1.9452,0.679525035493,4.041591611383193
"CCc1ncc(C[NH+]2CCC3(CC2)C[C@@H](c2ccccc2)C[NH+](C)C3)cn1
",0.9063,0.856234075136,5.482619124491909
"C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(S(C)(=O)=O)o1
",0.9325,0.8204826887450001,3.562699187615996
"COc1cc(-c2cccc(C(N)=O)c2)ccc1C(=O)[O-]
",0.8246,0.904132941909,2.228188242943885
"Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1CCc1ccc(O)cc1
",2.73722,0.583494690464,2.3932806071926667
"Cc1cc(C)n2nc(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nc2n1
",2.72624,0.79506542956,3.503792791982581
"S=C1N(C[NH+]2CCCC2)N[C@H](c2c[nH]c3ccccc23)N1C[C@@H]1CCCO1
",1.3888,0.685460809487,4.677997506834477
"CCCCNC(=O)C(=O)Nc1ccc(F)cc1Br
",2.443,0.661658574812,1.9118082046418363
"CCOc1cc(NC(=O)c2cc(-c3ccccc3F)on2)ccc1OC
",4.1403,0.690907540178,2.0036594270935986
"C[C@@H]1CCCCN1C(=O)[C@H](Sc1ccccc1)c1ccccc1
",4.921,0.7117618759469999,2.709337974112655
"C[C@H]1CN(C(=O)Nc2ccc3nc(C4CC4)oc3c2)C[C@H](C)O1
",3.3463,0.905506244529,3.1034465990353786
"COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1OC
",3.5263,0.666762665221,2.451492846054688
"Cc1cccc(OCC(=O)Nc2cccc(Cl)c2)c1
",3.66592,0.8997241059000001,1.5197207383963107
"COC[C@H](NC(=O)Cc1coc2cc(C)c(C)cc12)C(N)=O
",1.20864,0.848500357033,2.837243351183038
"O=C1CC[C@H](C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)N1
",1.0159,0.816090468187,2.736534630591402
"CC(=O)N1CCC(CCNS(=O)(=O)N2CCC(C(C)(C)C)CC2)CC1
",2.2275,0.805359876339,2.5286034986200807
"CN(Cc1nc2ccccc2n1CC(=O)N(C)c1ccccc1)C(=O)c1ccco1
",3.5645,0.482411895834,2.3288065908777256
"CC[C@@](O)(C(=O)[O-])[C@@H]1CCOc2ccccc21
",0.4437,0.8424708513779999,3.831305176755178
"COCCNC(=O)c1cc(C(F)(F)F)ccc1F
",2.2207,0.671087109157,1.9062231182996072
"CC1CCN(C(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)CC1
",2.4993,0.9001825778329999,1.9947355265341715
"O=C(Nc1nc2c(Cl)cccc2s1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1
",5.7352,0.403079102938,2.9091629015164706
"CCn1cc(C(=O)OCC(=O)NC[C@H]2CCCO2)c2ccccc21
",2.1132,0.827010770821,2.5820970789227555
"COc1ccc(NC(=O)[C@@H](Nc2ccc(C(N)=O)cc2)c2ccccc2)cc1Cl
",4.2394,0.521827406123,2.381570431464974
"CC(C)C[NH+](C)CCOc1ccccc1N
",0.8183,0.7121735751080001,3.8167662315823767
"CC[C@H](C)NC(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1
",4.774,0.766320234697,2.2203009098744104
"CCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SC)nn21
",4.0568,0.772697330232,3.432321340449688
"C[C@H](O/N=C/c1ccccc1F)c1nc(-c2ccc(Cl)cc2)no1
",4.6408,0.476827057137,2.889098416715397
"O=C(NC1(C(=O)[O-])Cc2ccccc2C1)OCC1c2ccccc2-c2ccccc21
",2.8126,0.728313856407,2.7025392847275818
"Cc1ccn2c([C@@H]3CCCC[NH2+]3)nnc2c1
",0.8261200000000001,0.7809366664599999,4.190394917789787
"COc1ccc(CNc2nccn(-c3cc(C)cc(C)c3)c2=O)cc1OC
",3.47864,0.7085646792620001,2.1986530873440953
"Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(I)o1
",2.54942,0.618463257425,3.106522383292297
"N#CC1=C(c2ccccc2)[C@@H](c2ccccc2)OC1=O
",3.26188,0.7666868601469999,2.7431581236052267
"CC(C)[C@@H]([NH2+][C@H]1CCCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1
",2.5431,0.905599083758,4.132675157920662
"CCCc1nnc([S-])n1Cc1c(C)noc1C
",1.78954,0.780895396906,3.225020427994401
"O=C(c1cnc(Oc2ccccc2)cn1)N1CCc2c1cccc2[N+](=O)[O-]
",3.38,0.5109985573170001,2.455717677814354
"Cc1cnc(C[NH+](C)[C@H](C)c2ccc(F)c(F)c2)o1
",2.0371200000000003,0.922912008233,4.234833994438134
"C[NH+]1CCCC2(CCN(C(=O)Cn3cc4ccccc4n3)CC2)CC1
",1.3437,0.905663578532,4.3129024781207335
"CCC[C@H]([NH3+])C(=O)Nc1ccc(F)cc1I
",1.7794,0.8147217323170001,3.4061867877703733
"N#CCCCC[NH+]1CC2(CCOCC2)C1
",0.37558,0.6945224891399999,4.607844060921844
"C[C@H](NCc1ccc(Cl)nc1)[C@@H](O)c1ccc(Br)cc1
",3.7092,0.78124031348,2.8851095107175624
"Cc1ccc(C(=O)N2CCN(c3ncnc4sccc34)CC2)c(C)n1
",2.66554,0.706005291711,2.3652800823304894
"CCCC(=O)Nc1ccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1
",3.69634,0.640090247279,2.19541950029956
"N#C[C@H]1CN(Cc2ccc(-c3ccc(Br)cc3)s2)CCO1
",3.90198,0.802587519418,3.048856905727317
"COCCNc1nc(-c2ccccc2F)c2c(N)n(-c3ccc(F)cc3)nc2n1
",3.4012,0.475953438653,2.4697196017807244
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1nnnn1-c1ccccc1
",-1.7945,0.761302136262,4.6568905315016575
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3oc(C)nc3C)C2)cc1
",3.3182400000000003,0.856320282552,3.2048867506625967
"CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2ccc3ncccc3c2)CCO1
",4.5562,0.46551377767,3.148405259965417
"Cc1nc(SCc2nnsc2Cl)sc1CC(N)=O
",2.27652,0.856262873893,2.9751268106072986
"CSC[C@@H](C)C(=O)Nc1ccnc(-c2ccccc2)n1
",3.0812,0.906725179428,2.626917651735898
"C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccc(N(C)C)cc1
",4.6285,0.429874068392,2.2139413397755106
"Cc1ccc(-n2cc(C)cn2)c(NC(=O)C(=O)NCC(C)(C)c2ccncc2)c1
",2.91664,0.649074179647,2.584851246307549
"Cc1cccc([C@@H]2CCCN2S(=O)(=O)N2CCC(C(C)(C)C)CC2)n1
",3.5298199999999995,0.8041060805600001,3.0830860796712525
"CC[C@H](C#N)Oc1cccc(CNC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)c1
",2.59898,0.8180173895839999,4.115425213935069
"O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc([N+](=O)[O-])cc1
",3.528,0.251696109186,2.246640941595107
"Cc1c(C(=O)Nc2ccccc2NS(C)(=O)=O)cnn1-c1ccc(F)cc1
",2.94362,0.696353859408,2.0814195002995586
"O=C([C@@H]1CCCN1C(=O)/C=C/c1ccnc(Cl)c1)N1CCOCC1
",1.598,0.619377501586,2.9315579484879724
"C[C@@H](Oc1ccccc1C(N)=O)C(=O)N1CCC(Cc2ccccc2)CC1
",3.0341,0.8445083780249999,2.432693768022116
"Cc1ccc(C[NH2+][C@H](c2cccnc2)C(C)C)c(N(C)C)c1
",2.91672,0.881567647584,3.6337764911578176
"Cc1ccc(-c2nnc(SCCCc3cnn(C)c3)o2)cc1C
",3.81184,0.492937649189,2.3944292834633423
"O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)c1ccc([N+](=O)[O-])o1
",2.1088,0.663566044429,2.6823536570418303
"CC(C)CC(C)(C)CNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
",2.6289,0.846063262393,3.6340892588352185
"Cc1ccccc1Cc1nc(CNc2ccc(OC(F)F)cc2)no1
",4.18232,0.668644645969,2.26639354386895
"CCc1noc(CC)c1CNC(=O)N1C[C@H]2CC=CC[C@H]2C1
",2.907,0.8628052365539999,3.7539571824029934
"COc1cccc(C[C@@H](C)NC(=O)c2cc(C)oc2C)c1
",3.2660400000000003,0.902764843331,2.4191952324655865
"Cn1nc(C(=O)Nc2ccccc2N2CCc3sccc3C2)c2ccccc2c1=O
",3.81,0.534643476059,2.3613764200060943
"Cc1[nH]c(CN2CCc3onc(-c4ccc(C(F)(F)F)cc4)c3C2)c[nH+]1
",3.36932,0.761374467317,3.4035654561996282
"C[C@@H]1CCC[C@@H](NC(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)C1
",2.312,0.862072347967,3.163682203898785
"CC(=O)Nc1ccc(C(=O)Nc2nc3c(s2)CN(S(C)(=O)=O)CC3)cc1
",1.6715,0.826721424095,2.271306412540584
"CCCCC1CCC(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)CC1
",2.8328,0.7606914235209999,2.7034196917113853
"CCCC(=O)Nc1cccc(C(=O)N2CCC[C@H](C(=O)OCC)C2)c1
",2.8405,0.798115362432,2.354887493909187
"O=C(CCCCCN1C(=O)N=C2C=CC=C[C@H]2C1=O)NC1=CC2=CC=N[C@H]2C=C1
",2.6415,0.6753179993449999,4.453903691792407
"N#Cc1cc(NC(=O)c2ccnc(F)c2)ccc1N1CCC(O)CC1
",2.30578,0.838430263295,2.3500161332514
"NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2O)c1
",2.5987,0.7281793699060001,1.9236722489729383
"Cc1nn(Cc2ccccc2)c(C)c1/C=C(\C#N)C(=O)NCCc1ccccc1
",3.81412,0.482005119595,2.2067160800012995
"COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(c4ccccc4)CC3)C2=O)cc1
",4.3392,0.568641637668,2.3460304684750444
"Cc1sc2[nH]c(-c3ccccc3)nc(=S)c2c1C
",4.63773,0.6248561930100001,2.593648005177433
"C[C@H](NC(=O)[C@@H](C)S(=O)(=O)CCO)c1ccc(F)cc1
",0.7985,0.827237932967,2.9749681567884743
"CC[C@@H](CC(=O)Nc1cc(C(N)=O)c(F)cc1F)c1ccc(C)cc1
",3.89452,0.805376599626,2.6192803251955485
"[NH3+]Cc1ccc(C(=O)N[C@@H](CO)c2ccccc2)o1
",0.4849,0.746004300783,3.0527238093156708
"COc1ccc([C@H]2C[C@H](C)N(c3snc(Cl)c3C#N)C2)cc1
",4.0591800000000005,0.818403497763,3.5449086180641065
"O=C1CCC[C@H](n2cc(I)cn2)C1
",2.1719,0.74536861404,3.372132841718205
"Cn1ccc(NC(=O)[C@H]2CN(Cc3ccccc3)CCO2)n1
",1.2596,0.934120815575,2.6338096011830388
"CCCNC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1
",-0.6996,0.685519486506,2.1899542569299
"CC[C@@H](c1ccco1)[NH+](CC)CC1CC[NH2+]CC1
",0.6089,0.7783896995980001,5.614444263887779
"CCOC(=O)[C@@H](CC)Sc1nncn1-c1ccc(C)cc1C
",3.31794,0.59294485851,2.818401459631968
"C[NH2+]C[C@@H](CCCS(C)(=O)=O)c1ccc(F)cc1
",0.9273,0.8158228646789999,3.527546126424617
"CCOc1ccc(NC(=O)[C@@H](C)OC)cc1Cl
",2.7121,0.8782096259209999,2.220348916973961
"CC[C@@H](C)NC(=O)CCNC(=O)N[C@@H](C)c1ccccn1
",1.7466,0.7210331579379999,2.7844398935453363
"Cc1noc(C)c1S(=O)(=O)Nc1cccc(Br)c1
",2.85474,0.931746565546,2.0955240602148333
"COC(=O)c1cn([C@H]2CO[C@@H]3[C@@H](NC(=S)NC4CCCCC4)CO[C@H]23)nn1
",0.5688,0.570453269173,4.0127169737589
"Cc1ccn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(F)cc3)[nH+]c2c1
",3.76352,0.489625283322,2.969029207235512
"C[C@]1(CNc2nc3cc(Cl)ccc3s2)CCCO1
",3.9307,0.894920211522,3.1485415738343514
"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)cc1
",2.54142,0.716181016586,2.0041317250458817
"CN(C(=O)c1ccccc1-n1cnnn1)[C@H]1CCc2ccccc2C1
",2.2918,0.7389172473569999,2.7975871838083286
"CC[NH2+]CC/C=C(/C)c1cc(C)cc(F)c1
",2.5108200000000003,0.736242928553,3.604677146677004
"Cc1ccccc1[C@H](C#N)NC(=O)CNc1ccc(C#N)cc1
",2.65968,0.8851090081299999,2.6620603586860927
"Cc1c[nH]nc1[C@@H]1CCCN(C(=O)c2cscn2)C1
",2.19442,0.917003509328,3.461797608849471
"O=C(NCCCCn1ccccc1=O)C(=O)Nc1cccc2ccccc12
",2.5366,0.520764785257,2.0869040683468985
"O=Cc1ccn2c(I)cnc2c1
",1.7514,0.5895610570250001,3.0768492537155296
"CO[C@H](C)C(=O)N(CCC(N)=O)Cc1ccccc1
",0.9255,0.807621190518,2.4881031978758266
"CC(C)CNC(=O)CNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
",1.1925,0.7727658082269999,2.354373720232891
"C[NH2+]C[C@H](C)C(=O)NC[C@](C)(O)C(=O)[O-]
",-3.5672,0.433651719253,4.963996556512924
"COc1ccc(OC)c(S(=O)(=O)NC2CC[NH+](Cc3ccccc3C)CC2)c1
",1.5380200000000002,0.7401132637819999,3.1551409429099864
"COc1ccccc1Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1
",4.4908,0.35389323219200003,2.1475435438689505
"C[C@]1(C(=O)NC2CCCCCCC2)Oc2ccccc2NC1=O
",3.0053,0.815627891839,2.7485945921449417
"Cc1ccc(NC(=O)CSCc2ncoc2C(C)C)c(C)c1
",4.28674,0.827716038185,2.549481238649556
"C[NH2+][C@H](c1ccc2c(c1)CC(C)(C)O2)[C@@H]1CCO[C@H]1C
",2.0594,0.921029370546,4.56720133283455
"O=C1CC2(CC[NH+](Cc3cccn3S(=O)(=O)c3ccccc3)CC2)CN1
",0.4101,0.831811908296,4.1932113296137885
"Cc1c(C(=O)Nc2ccccc2C#N)nnn1-c1ccc(C(C)C)cc1
",3.8231,0.754741711224,2.153890606428888
"Cc1nc(COc2ccccc2C(=O)NCc2ccc(C(F)(F)F)cc2)no1
",3.90582,0.666777490492,2.1587611960745416
"Cc1ccc(C)c(CSc2ccc(Cl)nn2)c1
",4.03914,0.7544613606489999,2.189258889532864
"O=C(Nc1nc2c(F)cccc2s1)c1ccccc1[N-]S(=O)(=O)c1ccccc1
",5.0818,0.462316907424,2.873676969713996
"COCC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc1
",1.50058,0.853509891811,2.1502156215857404
"CC[C@H](C)C[NH2+]CCNC(=O)C(C)(C)C
",0.7582,0.641916187464,4.1427308642794864
"CC[C@@H](NS(=O)(=O)c1ccccc1OC)c1cc(F)ccc1F
",3.403,0.85850739891,2.519249437299786
"CC(=O)Nc1cc(NC(=O)N[C@H]2CCc3ccccc32)c(F)cc1F
",3.7322,0.770474021799,2.6014499114916045
"CC1=NN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)/C1=N\[O-]
",2.2749,0.616406657019,3.018383038884369
"Cc1cc(C)cc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1
",2.15168,0.695320064993,2.486895442294518
"CC(C)C[C@@H]1C[NH2+]CC[C@@H]1c1ccccc1C(F)(F)F
",3.4184,0.858738227296,4.1054817284997815
"COc1cccc(/C=[NH+]/[C@@H]2CCc3ccccc32)c1O
",1.5878,0.837637395257,3.514968998936792
"CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21
",4.2729,0.7233723065500001,2.5969989532540723
"CC[C@H](C)[C@@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)[O-]
",1.0623,0.865448399667,3.2645015886396416
"CCNC(=O)[C@H]1[C@@H](c2cccc(NC(=O)c3ccc(F)cc3)c2)OC(=O)N1Cc1cccc(Cl)c1
",4.9296,0.46549849346,3.0674525833102586
"CC(C)(C)OC(=O)N1CCC(COCc2ccc(Br)nc2)CC1
",4.0078,0.709295808357,2.3518693402815263
"N#Cc1cc(C(F)(F)F)c2cc(F)ccc2n1
",3.26438,0.6515134300559999,2.450716414616476
"CCOc1cccc(C=O)c1OCc1cc(=O)n2ccccc2n1
",2.4847,0.650984301951,2.3332241083378453
"CC(C)NC(=O)C(=O)NCCOc1ccc2ccccc2c1
",1.8594,0.6582894445399999,1.8959608261693857
"Cc1cccc2[nH]c(C(=O)N3CCn4c(nnc4[C@H]4CCC[NH+](C)C4)C3)cc12
",1.11592,0.7100222097650001,4.181426717864246
"Cc1ccc([C@@H](CNC(=O)C(C)(C)c2ccc3c(c2)OCCO3)[NH+]2CCCC2)o1
",2.17302,0.784036401914,4.088139632848369
"CS(=O)(=O)c1ccc(OCCCn2cc(Br)cn2)cc1
",2.5182,0.7429077480230001,2.0848070041826468
"CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N1Cc1nc(C)cs1
",1.85722,0.907466423629,3.4481519382899912
"Cc1nc(-c2ncc[nH]2)nc(N)c1F
",0.8964200000000001,0.715211417979,2.8869551419051565
"Cc1ccccc1NC(=O)CC[S@](=O)c1ncccc1Cl
",3.17982,0.906108723396,2.8147516457191952
"Cc1cccc(OC(C)(C)C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)c1C
",0.6763399999999999,0.842132453977,3.432213415283518
"C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+]CCC1CCCCC1
",1.4147,0.726106442461,5.088724391162534
"C[C@H]1CCC[C@H](/C([O-])=N/S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
",1.8686,0.365097364635,3.625993556029367
"COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
",4.5005,0.306397570397,2.3528144435966367
"Cn1ncnc1CCNC(=O)N[C@@H]1CC[NH+](C2CCCC2)C1
",-0.7434,0.700464160319,4.516045815644751
"CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccccn1
",0.5119,0.895624159605,2.527136723453655
"COC(=O)[C@@]1(N)CC[C@H]([NH+]2CCC[C@H](C(F)(F)F)C2)C1
",0.2666,0.736101452069,5.283497339856695
"CCCOc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1
",4.1463,0.801683485706,1.5957145659779677
"CC1(C)CCC[NH+]1CC(=O)Nc1ccc(Cl)cn1
",1.1308,0.874529047252,4.1096141892189655
"CC(C)[C@@H](C(=O)N[C@@H]1CCC(=O)N(C)C1)c1ccccc1
",2.1632,0.925850692006,2.9344438723251773
"CCCNC(=O)[C@@H]1CCCN(C(=O)N[C@H]2CCC[C@H](C3CC3)C2)C1
",2.903,0.8046074844,3.165445733159053
"O=C1CC[C@H](C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)N1
",1.5907,0.889971963574,3.2489063674145164
"CCNc1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)ccn1
",0.1785,0.7888262163869999,2.5193036038094334
"O=C(NCc1csc(C2CC2)n1)c1cc(-c2ccc(Cl)cc2)on1
",4.2589,0.708688229693,2.318326449474968
"C[C@@H](Cl)C(=O)Nc1ccc2oc(-c3ccccc3F)cc(=O)c2c1
",4.1649,0.696678096582,2.606859411074705
"O=C(Cc1csc2nc(-c3ccccc3)cn12)N1CCOC[C@@H]1C1CC1
",3.2427,0.6998262043539999,3.066953613014598
"Cc1ccncc1NC(=O)NCCCO[C@H](C)c1ccccc1
",3.67942,0.745612514764,2.525056829907177
"O=C1C[C@@H](c2ccnn2-c2ccccc2)c2ccc(N3CCCC3=O)cc2N1
",3.4732,0.7487692884999999,3.05521736980341
"CCOc1c(Br)cc(C(=O)Nc2nnc(C)s2)cc1OC
",3.26862,0.8577720973109999,2.1327961403260702
"CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCO[C@@H]1C)c1nc2ccccc2[nH]1
",3.1913,0.877092570552,3.692165222764535
"CSCc1ccc(N2CCN(Cc3cccc(F)c3)CC2)[nH+]c1
",2.825,0.834159442591,3.055689715568552
"COc1cccc(CN(C)C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
",2.0899,0.8898365477369999,3.0819229734807903
"O=C(c1ccccn1)N1CCCCC[C@@H]1c1ccncc1
",3.2341,0.8352898718100001,2.489910959341604
"COc1ccc(C[C@@](C)([NH3+])Cc2nc(C)cs2)cc1OC
",2.25452,0.892262073146,3.2656440388316335
"C[C@@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)N1CCCCC1=O
",0.9386,0.840066450755,3.1927545412941667
"Cc1ccc([C@H](C)NC(=O)C[S@](=O)Cc2cccc(C(F)(F)F)c2)cc1C
",4.44834,0.749142922682,3.063313031070515
"CN(C)C(=O)c1ccc(C[NH+]2CCC[C@H]2c2cccc(N(C)C)c2)cc1
",2.3744,0.895384754032,3.9785984343547423
"COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(C)c1
",4.4180199999999985,0.797032093601,1.8686024209536816
"CC(C)(C)[NH2+]C[C@@H](O)Cc1nc2ccccc2s1
",1.5616,0.889289100558,3.656421266142043
"CCOC(=O)N1CCC(Nc2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)CC1
",3.6782,0.785372500307,2.71882204334827
"Cc1ncccc1C[NH+]1CCC(OCC2CCCC2)CC1
",2.14412,0.902021722206,3.611905903310582
"CCc1ccsc1CNC(=O)N1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])C2
",1.1229,0.917572865544,4.805113350944005
"CN(C)C(=O)C[NH+]1CCC[C@@H](c2cccc(CCC(N)=O)n2)C1
",-0.65,0.762426396438,4.3640564622010585
"C=CCN(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
",1.4331,0.585907418991,2.522919378982189
"COC(=O)Cc1nc([C@@H]2CN(C)CCO2)no1
",-0.2118,0.699691636377,3.2579811912214516
"Cc1cc(C(=O)N[C@H]2CCC[NH+](C3CC[NH+](C)CC3)C2)nn1C
",-1.81728,0.652241557781,5.3346563031773915
"Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3cc(=O)[nH]n23)c1
",4.08564,0.439845224058,2.5348215440504074
"CN1C(=O)N(C)[C@H]2OC3O[C@@H]4[C@@H](OC3O[C@@H]21)N(C)C(=O)N4C
",-0.969,0.600530460467,4.906296315732701
"CCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccsc1)CC3
",4.0262,0.6899937458,2.885217390923973
"CCc1onc(C)c1NC(=O)N1[C@@H](C)CC[C@H]1C
",2.95012,0.8705671631649999,3.5230693453996738
"CCCCC[C@H](C)NC(=O)N1CC[C@@H](C)[C@H](O)C1
",2.3675,0.7425413078659999,3.1898036714413074
"C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",2.8656,0.6995383846109999,2.8142723806139625
"Nc1ccc(F)cc1-c1nc2cc(Cl)ccc2[nH]1
",3.6046,0.641109481338,2.121070629611824
"COc1ccc(NC(=O)[C@H](C)[NH+]2C[C@H](C)S[C@@H](C)C2)c([N+](=O)[O-])c1
",1.3391,0.622339203358,4.378695040503292
"Cc1cc(C)n(C[C@@H](C)NC(=O)Nc2cccc3ccccc23)n1
",3.86334,0.7414874491689999,2.5175446984387886
"COC(=O)c1sccc1NC(=O)COc1ccc2c(c1)CCC(=O)N2
",2.4369,0.7988087317910001,2.296858603457249
"C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1
",1.31352,0.605520805269,2.5502389554036804
"CCC[C@@H]([NH3+])CCCc1ccc(O)cc1
",2.1255,0.741655841136,3.173966958954044
"CC(=O)c1ccc(NC(=O)NC[C@H]2CCC[C@@H]2O)cc1C
",2.48012,0.744755775767,2.851775172059924
"COCCn1c(N)c(C(=O)C[NH+]2C[C@@H](C)CC[C@@H]2C)c(=O)[nH]c1=O
",-1.3488,0.586672112386,4.540096460621634
"Cc1cc(O)cc(-c2ccc(C)cc2Cl)c1
",4.32944,0.7437334150830001,1.9017638599637168
"O=C(Nc1nccs1)C1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1
",4.0331,0.692742293248,2.2514246386797563
"COc1ccc(-c2ccc(=O)n(CCCC(=O)NC3CCCC3)n2)cc1
",2.7579,0.824215406531,2.05192672023289
"O=C(NC1CCCCC1)c1cccc2c1N[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
",6.1372,0.330597243468,3.539986278883484
"Cn1cc(N2CCC[C@@H](NC(=O)NCc3cccc(CO)c3)C2)cn1
",1.3806,0.7741323050360001,2.7915562301729238
"Cn1nnnc1SCC(=O)Nc1ccc(SC2CCCC2)cc1
",2.9756,0.800506839746,2.306759520390596
"CC(C)(CNCc1nc2c(s1)CCC2)c1ccccc1
",3.6992,0.881158819482,2.4094171216513853
"CCC[C@@H](C)C[C@H]([NH3+])c1ncc(Cl)cc1Cl
",3.4977,0.846932064024,3.9207911428850384
"O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccccc2F)CC1)N1CCCCC1
",4.3991,0.564752895348,2.9554555389219916
"C[C@H]1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)C[C@@H]1O
",1.3734,0.7697960394329999,3.1801979396868187
"COc1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)CC2)cc1
",2.7692,0.611583398404,2.5927962254986188
"CCc1ccc([C@](C)([NH3+])c2ccc(Cl)c(OC)c2)cc1
",3.4164,0.90156937692,2.9525170481289784
"Cc1cccc(-c2cc(=O)[nH]c(Nc3cc(F)c(F)c(F)c3)n2)c1
",3.90622,0.691994732315,2.4659942276409943
"C[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)CC1
",-1.1741,0.603480789846,3.6755945493697526
"O=C1CC(C(=O)NCCc2ccc(OCC3CCCCC3)cc2)=Cc2ccccc2N1
",4.7302,0.652837849004,2.469772680779066
"COc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)cc1OC
",3.3024,0.412390959278,2.6352448193190146
"C[C@@H](N[C@H](CN1CCCC1=O)c1ccccc1)c1nc2c(s1)CCCC2
",4.0362,0.80567353363,3.3070356397232725
"C[C@H](C(=O)N(C)Cc1ccc(Br)cc1)[NH+]1CCC(C(N)=O)CC1
",0.5762,0.7961285244390001,3.83466482191517
"CO[C@@H]1CCCN(c2ncccc2C#N)C1
",1.56848,0.7609473331309999,2.7461829843947796
"Fc1ccc(F)c(CC[NH2+][C@H]2CCN(CC(F)(F)F)C2)c1
",1.7073,0.827450803169,3.8683551794151887
"CCCC[C@@H](C(=O)[O-])C1(O)Cc2ccccc2C1
",1.0726,0.857758672581,3.4815914199881965
"CC(C)c1nc(S(=O)(=O)NC[C@H](C)Oc2cccc(F)c2)c[nH]1
",2.418,0.8099676536220001,3.318798887849236
"COc1cc2c(cc1CN1CC[C@@H](c3cc(=O)[nH]c(C)n3)C1)CCCC2
",2.95522,0.909440911041,3.110242714229173
"CCN(c1cc(C)c([N+](=O)[O-])cn1)[C@H]1CCC[C@@H]1C[NH3+]
",1.53512,0.659983157579,4.075825784443837
"Cn1c(=O)c2c(nc(N/N=C\c3cccc(O)c3)n2Cc2ccc(F)cc2)n(C)c1=O
",1.7727,0.379425880833,2.5095663030718924
"CCN(CC)c1ccc(C(=O)Nc2ccccc2-c2ncc[nH]2)cn1
",3.5702,0.704486589054,2.362239697715104
"C=CCOc1ccccc1/C=C1/Sc2ccccc2C1=O
",4.5809,0.582693393046,2.258365688528009
"C[C@H]1Cc2ccccc2[C@@H]1NC(=O)c1cnn2cc(Br)cnc12
",3.1551,0.742591787771,3.3165747969912687
"Cc1ccsc1/C=C(/C#N)C(=O)NCc1ccco1
",2.8729,0.6818374170720001,2.537823302498877
"CN(Cc1ccc(F)cc1F)C(=O)Nc1ccc(SC(F)F)cc1
",4.9434,0.580470968972,2.206411125668339
"O=C(Cn1cccn1)N(CC1CC[NH2+]CC1)C1CC1
",-0.1525,0.828483029249,3.6449079645035374
"COc1ccc(-c2n[nH]cc2C[NH2+]C2CC2)cc1
",1.3111,0.842309458299,3.4870757810215007
"CC(C)CNC(=O)c1cc(-c2ccco2)n(C)n1
",2.0659,0.903241584907,2.3155929644534545
"CCOC1CCN(/C(NCc2ccnc(OC)c2)=[NH+]\C)CC1
",-0.2529,0.5997964776879999,3.1554244560878555
"C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
",3.8602,0.561468300657,3.1883400711776
"CN(C)[C@H](C(=O)N1CCOC2(CCCC2)C1)c1ccccc1F
",2.6,0.8557484381139999,3.471746151498942
"COC(=O)C[C@H](NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1
",3.09522,0.810897447396,2.329823203417071
"C[NH+](CCS(C)(=O)=O)Cc1oc2ccccc2c1C(=O)[O-]
",-1.1444,0.7664459936920001,4.277108634671366
"O=C(NCC1(c2ccccc2)CCC1)N1CCN(C(=O)c2ccoc2)CC1
",2.8689,0.8967446130419999,2.377971523968199
"CCc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
",3.8929,0.638929239357,2.7199796920961643
"Cc1nn(C)c(C)c1C[NH2+]C[C@H]1CN2CCCC[C@@H]2CO1
",0.35364,0.8910069483830001,4.230966126967087
"C[S@@](=O)c1ccc(CNC(=O)CCSc2ccc(F)cc2)cc1
",3.3617,0.76351127794,2.603386749218636
"NC(=O)[S@](=O)C(c1ccccc1)c1ccccc1
",2.6034,0.918035918154,2.8194361439700977
"CC(C)CO[C@@H]1CCN(Cc2cnc(C3CC3)s2)C1
",3.2674,0.786232561937,3.061346886238748
"COc1ccc(OCCCN(C)c2ccccc2)cc1
",3.6005,0.700112682404,1.6339966972482003
"CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccccc2F)C(=S)SC1(C)C
",3.7989,0.24320855243,3.4561852147708847
"Cc1cc(NC(=O)CN2CCO[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)no1
",0.97112,0.792322232445,2.794030684559408
"C[S@](=O)c1ccccc1NC(=O)C[C@@H]1OCCc2ccccc21
",3.0666,0.926661087768,3.1490174543339258
"C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCl
",2.5713,0.515259075918,4.438926585083508
"COc1cccc2cc(C(N)=O)/c(=[NH+]/c3ccc(C(C)C)cc3)oc12
",1.9767,0.767954477396,3.1293187087041154
"CN(C[C@H]1CCOC1)c1ncccc1Cl
",2.2077,0.792628046347,2.8468290340882128
"CCOc1ncccc1C(=O)NC[C@H]1Cc2ccccc2O1
",2.2138,0.921678084214,2.5572944569522686
"Cc1cc(NC[C@@H](O)CN2CCOCC2)c(Cl)cc1[N+](=O)[O-]
",1.66162,0.6144297718630001,2.8157434520657616
"Cc1ccc(F)c(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c1
",2.42192,0.496823414351,3.1551575999271577
"Cc1cn2c(CN(C)C(=O)[C@@H]3CNC(=O)C3)c(C)nc2s1
",1.10714,0.935523740993,3.48397639957434
"Cc1cc([C@@H](C)NC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)s1
",3.90014,0.856882646256,2.9160897188931933
"Cc1cc(NC(=O)c2ccccc2NC(=O)NC(C)C)ccc1N(C)C
",3.84322,0.739574979291,1.9867995869717865
"Cc1cc(F)c([C@H](C)Nc2ccc(C)c(O)c2C)cc1F
",4.7687599999999986,0.8158601440279999,2.773226636406472
"COc1cccc(OC)c1C(=O)Nc1nc[nH]n1
",1.0742,0.8557869741959999,2.626933073050738
"COCC[NH2+]C[C@H]1CCCO[C@H]1c1ccccc1Br
",2.1266,0.814774725845,4.091070540968524
"CC[C@H]1CCCC[C@@H]1n1c(CCCl)nc2cnccc21
",4.3539,0.751035404433,3.329700132165083
"CC[C@@](C)([NH3+])c1nc(-c2ncccn2)no1
",0.3937,0.825034772881,3.7776700078061523
"CC1=NN(C(=O)Nc2ccc(Cl)cc2)C(=O)[C@@H]2CCC(=O)N12
",2.0385,0.863299594562,3.1990118001111605
"CCOc1ccc(NCc2cc3ccc(OC)cc3n(CC)c2=O)cc1
",4.0408,0.671896416044,2.07377709861127
"O=C(/C=C/Nc1ccc(F)cc1)c1cccs1
",3.6957,0.640817001027,2.159233928779331
"C[C@H]1CCCC[C@@H]1NC(=O)CCCC(=O)[O-]
",0.6015,0.760041471042,3.285244338526605
"CO[C@H]1[C@H](NC(=O)c2ccccc2)[C@H](OC)O[C@@H]1[C@H](O)CO
",-0.4755,0.682291330037,3.60117439491846
"N#C/C(=C/c1cccs1)c1nc([O-])c2cc(Cl)ccc2n1
",3.48248,0.664029306862,3.0958705435090925
"CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
",3.9007,0.736980280138,2.3381419690386918
"Cc1ccc([C@@H](C)[NH2+]C2CCOCC2)cc1F
",1.93752,0.8602162296320001,3.7970436912214534
"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2[N+](=O)[O-])CC1
",2.6903,0.542035182544,2.1282278962420906
"Cc1ccc(Nc2c(C(=O)N3CCCC3)cnc3nc(C)ccc23)cc1
",4.22624,0.740212032501,2.201169797155968
"CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc21
",3.6541,0.525073266105,3.0684513874194717
"O[C@H](C[NH2+][C@H]1CCc2ncnn2C1)c1ccc2c(c1)OCCO2
",-0.3389,0.8346450446799999,4.306083455979339
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)/C=C/c1nc2ccccc2s1
",3.0635,0.516404869207,2.7778478139761607
"O=C(c1ccccn1)N1CCc2cc(Br)sc2C1
",3.1041,0.7976323677860001,2.416765425991916
"CC(C)Nc1ncc(C(=O)N2CCC3=C(C2)[C@H](C2CCC2)N=N3)cn1
",3.0314,0.902951784771,3.650911620205428
"CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)c(Br)c2)[C@H]2C(=O)CCCC2=N1
",3.6284,0.67532207342,3.4694114630768413
"Cc1ccc2[nH]cc(CCC(=O)N(C)Cc3ccc(C)o3)c2c1
",3.96894,0.748159711765,2.2494119623229447
"Cc1cnc(NCc2c(C)ccc3ncccc23)nc1
",3.25374,0.775785057481,2.2783489518901128
"CC[C@]1(c2ccccc2)NC(=O)N(C[C@@H](O)c2ccccc2Cl)C1=O
",3.2307,0.793450419214,2.967259127326944
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N1CCc2c([nH]c3ccccc23)C1
",3.1002,0.7362829143330001,2.802882379410727
"CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCO2)[C@@H](CNC(=O)[C@@H]2CCCO2)C1
",0.9085,0.7496761152429999,3.5989992684881478
"O=C(c1cccs1)N1CCC(C2=NN=C[C@@H]2c2ccccc2)CC1
",3.8245,0.813442156559,3.1937456257219465
"[NH3+][C@H](c1nc[nH]n1)[C@@H]1CCO[C@]2(CCSC2)C1
",0.39,0.818569858996,5.859065640752478
"CCOC(=O)COC(=O)c1ccccc1O
",1.1121,0.7855278138799999,1.7117568669567227
"CCc1ccc(N[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
",1.6949,0.902167334877,2.986303556029366
"CCOC(=O)/C=C/c1ccc2cc(OC)ccc2c1
",3.4247,0.608016210899,1.8469617640373384
"COc1ccc2c(c1)CCC[C@@H]2[NH2+][C@H](C)CC(C)C
",3.0706,0.856469990144,3.8763927417865753
"C[C@@](O)(C#CC[NH+]1CCCCC1)C1CC1
",0.2196,0.638886287955,5.113915310602397
"CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2=C1CC(C)(C)CC2=O
",4.0447,0.798977256984,3.0850672806895725
"Cc1n[nH]c(C(=O)N[C@H](c2ccccc2)c2ccco2)n1
",2.22552,0.770194464866,2.998540890594908
"O=C(Nc1ccccc1-c1nc(-c2ccccn2)no1)c1ccccc1Cl
",4.7043,0.533032634005,2.025782242266452
"CC[C@@H](C)[C@@H](O)c1cscc1C
",3.1360200000000003,0.754577951135,3.5998306064042938
"Cc1cc(Cl)ccc1NC(=S)Nc1cc(F)cc(F)c1
",4.735519999999998,0.74888278037,1.9285625086781517
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1C[NH+]1CC[C@H](CC(C)C)C1
",0.4558,0.634513958101,4.6703063543729915
"C[NH+](C)C1(CNC(=O)c2c[nH]c3ccccc3c2=O)CCOCC1
",-0.0484,0.757692055975,3.275388686342959
"O[C@H]1CCCN(c2cc(-c3nc(-c4ccncc4)no3)cc[nH+]2)C1
",1.5738,0.7935871575,3.7416535347143616
"CS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CC[NH+](Cc1ccccc1)C2
",1.644,0.512937315895,3.6293032748537577
"N#Cc1csc(C[NH+](C2CC2)[C@H]2CCc3ccccc32)c1
",2.85458,0.91603116025,4.375742154709836
"S=C(NCCN1CCOCC1)N1CCC[C@@H]2CCCC[C@@H]21
",1.8477,0.808460241801,3.092552702649469
"O=C([C@@H]1CCCO1)N1CCN(C(=O)[C@@H]2Cc3ccccc3S2)CC1
",1.5532,0.822850452482,3.148753442393068
"COCCCn1ccc(NC(=O)c2cnn(C(C)C)c2C)n1
",2.25772,0.798021151531,2.5180890570606547
"COc1ccc(C[C@H]2COc3c(cccc3OC)C2)cc1C(N)=O
",2.5965,0.913710406025,2.7262042007012326
"CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C=C2CCSCC2)C1
",2.5654,0.7907448977600001,3.397828950174212
"COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)o2)cc1
",4.2685,0.60440596752,2.0078731485073185
"Cc1csc([C@H](C#N)C(=O)CCSc2ccccc2)n1
",3.8102,0.73806615075,2.920570283314845
"COc1cc2c(cc1NC(=S)NC(=O)c1ccc(Cl)nc1)oc1ccccc12
",4.7698,0.356853581988,2.2927686985088163
"O=C(NCC1CC1)[C@@H]1[N-]C(C2=CC=C[C@@H]3N=CC=C23)=NO1
",1.4317,0.855592306472,5.126137867194073
"O=C(CCc1n[nH]c(=S)[nH]c1=O)Nc1ccc2c(c1)OC(F)(F)O2
",1.72029,0.7255529841509999,2.848739118570961
"Cc1sc(-c2ccco2)nc1C(=O)N[C@@H](C(=O)[O-])C(C)C
",1.21582,0.906485613754,3.3065491205013267
"COC(=O)C(C)(C)CN1CCC[C@@H]([C@@H](C)[NH3+])C1
",0.528,0.7472374981300001,3.871474472990858
"Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCN(S(=O)(=O)c1cccc3nsnc13)C2
",2.2409,0.46447874944,2.683466086314649
"Cc1nc(Cl)cc(NCC(C)(C)NC(=O)OC(C)(C)C)n1
",3.15362,0.823328064013,2.645309354697904
"COc1ccc(-c2cnc(CCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1
",4.44658,0.651762028123,2.156635452347512
"CCC[C@H]1[C@H](C)CCCN1C(=O)NCCCCSC
",3.7398,0.702276736233,3.2914293165325836
"Cc1cc(C)nc([C@@H](C#N)C(=O)CCCNC(=O)NC2CCCCC2)n1
",2.68182,0.7264769211900001,3.040700526663314
"NC(=O)c1n[nH]c2ccc(NC(=O)c3ccccc3F)cc12
",2.0532,0.692565714597,2.0383216202140506
"COC(=O)NCc1ccc(NCc2ccc(Br)c(C)c2)cc1
",4.225619999999998,0.802741540283,1.9103943249286919
"C=C(C)C[NH+](CC)CC(=O)N1CCc2ccc([N+](=O)[O-])cc21
",0.9648,0.490519129402,3.968314889644576
"CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(C)cc(C)c3)ccc21
",3.2679400000000003,0.8969747390009999,2.1603167880161074
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)N[C@H]1CCCOc2ccccc21
",4.1121,0.641088364368,2.8930939989444577
"Cc1ccc(CNC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](C)C(=O)N23)cc1
",3.41152,0.8284904993150001,3.2811260584501394
"C[C@H](CC(=O)NCCc1nc[nH]n1)Cc1ccc(Cl)cc1
",2.3857,0.825266761834,3.1536320759669128
"COc1ccc2c(c1)CCC[C@H]2CC(=O)N1CC[C@H](C(N)=O)C1
",1.839,0.927129195895,2.9378444688578638
"Cc1ccc2onc(CNC(=O)N[C@H]3CCCC[C@H]3C)c2c1
",3.51412,0.890416629263,3.0549769626227734
"C[C@@H](c1ccccc1Cl)N(C)C(=O)[C@H]1CC[C@H](C[NH3+])O1
",1.6489,0.926237433579,3.958879419747637
"O=C([O-])CCSC1=N[C@H]2C=Cc3nsnc3[C@H]2N1
",-0.193,0.8523971467300001,5.082429766846358
"C[C@H](NC(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C(=O)NCc1ccco1
",1.2901,0.668571215669,3.1134609058984344
"CC[NH2+][C@@H](c1cnccn1)[C@@]1(C)CCCO1
",0.6701,0.8289034934489999,4.663402654124052
"CC(C)CC/C(N)=N/OCC(=O)Nc1ccccc1
",2.3501,0.450593100266,2.1590039507814107
"Cc1cc(CN2CCS(=O)(=O)C(C)(C)C2)c(C)n1CCN1CCOCC1
",1.44614,0.7780528433570001,3.015856412540584
"CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CCn3ccnc3)C2)C1
",2.0755,0.8186549490880001,3.5978615497492443
"C[C@@H](CCc1ccc(F)c(F)c1)NC(=O)Cn1ccnc1
",2.2988,0.889553848922,2.65088593515857
"CCOC(=O)N1CCC(O)(c2ccccc2CO)CC1
",1.6188,0.889425595706,2.294321564622207
"COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1cc2ccccc2o1
",3.9616,0.516305224132,2.245632055744116
"Cc1cc(C)n(CN2CCN(Cc3ccccc3)CC2)n1
",2.27524,0.8623474703499999,1.9213253354384732
"Cc1ccc(NCc2noc(-c3ccccc3)n2)cc1N1CCOC1=O
",3.61372,0.737673247051,2.3610333356175084
"CC[NH+](Cc1ccccn1)Cc1cc(C)ccc1OC(F)F
",2.59642,0.84864998864,3.6882775447314256
"O=C([O-])C[C@H]1Sc2nc(-c3ccccc3)cn2N=C1c1cccs1
",2.4783,0.721027110219,3.727605984799487
"Cc1cccc(OCC(=O)NNC(=O)N[C@@H](C)c2ccc(Cl)s2)c1
",3.18032,0.6996724845800001,2.6648789288703423
"COc1cccc(NC(=O)C(=O)N/N=C\c2ccc(Cl)cc2Cl)c1
",3.0908,0.489719323061,2.025339348192084
"CCn1nccc1-c1cc(C(=O)OC)n2nc(C)c(Cl)c2n1
",2.36112,0.693355952879,2.728291831335559
"C[C@@]1(c2c(F)cccc2F)NC(=O)N(Cc2csc([N+](=O)[O-])c2)C1=O
",2.9017,0.5066184767140001,3.145692768634463
"CN(C)c1ncccc1N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
",2.8109,0.451555457533,2.484624412381628
"Cc1ccc(S(=O)(=O)c2ccc(Cl)c(N)c2)cc1
",3.0634200000000003,0.8506653993179999,1.8204716269338288
"CC(=O)c1cccc(O[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)c1
",3.8503,0.816581365975,2.6981008174677896
"CCONC(=O)c1ccccc1N1CCCC1=O
",1.4947,0.8292499873710001,2.1710253807430457
"CCc1[nH+]c(C)nc(N2CCC[C@H](C(=O)[O-])C2)c1C
",0.04124,0.7934135793770001,4.390530120952752
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)CC(OC)OC)[C@H]3C[C@@H]12
",1.4342,0.450947891,5.297023773186349
"COCCNCc1[nH+]ccn1C[C@H]1Cc2ccccc2S1
",1.7552,0.7983665748109999,4.143840736016541
"COc1ccc2cc([C@H](C)C(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)ccc2c1
",3.1466,0.692999688855,3.4775165546674063
"CC[NH2+][C@@H](CN1C[C@H](CC)CC1=O)c1ccc(C)c(C)c1
",2.18634,0.8587367907060001,4.023544137577166
"CC1=C2C(=O)N=C(SC/C=C/c3ccccc3)N=C2S[C@H]1C
",4.1795,0.8029683763940001,3.7939802742599618
"CCN(Cc1ccccn1)C(=O)[C@H]1CCC[C@H](C)C1
",3.2564,0.8186747977959999,2.8759142705722542
"CCNC(=O)C[C@@H](C[NH3+])Nc1cccc(Br)c1
",0.9977,0.74384724094,3.2804082779644985
"O=C(CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cccs1
",3.2177,0.67702648852,2.3238809914238203
"CC(C)Cn1c(=O)c(-c2ccc(C(=O)N3CCC[NH+](C)CC3)cc2)nc2ccccc21
",2.0801,0.707504878958,3.4561221591371414
"COc1cc(OC)cc([C@]2(O)C[C@@H]2C)c1
",1.9312,0.829305683946,3.0245548561080646
"O=C(Nc1cccc(F)c1)Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1
",4.8392,0.447892062639,2.2796129698918453
"CNC(=O)c1ccc(N[C@@](C)(CO)C2CC2)[nH+]n1
",-0.1718,0.69942519165,4.428679250443457
"C[C@@H]1CCC[C@H]([NH+](C)CC[C@@H]2CCC[C@@H]2O)C1
",1.6309,0.773460794314,4.9857769669871415
"COCC[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1
",2.5003,0.787076500001,2.2435046821546027
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1
",2.70402,0.6895513410230001,1.7511278233634648
"COc1cc(C)cc(C(=O)Nc2cc(C#N)ccc2OC(C)C)c1O
",3.6204,0.8449059895800001,2.191958702239992
"CC(C)=CC(=O)NCc1ccc(C(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1
",2.5499,0.692750203688,2.9437068196346363
"O=C(Cc1c(F)cccc1Cl)N1CCCC1
",2.644,0.776935025009,1.7933515522714103
"[NH3+][C@@H]1CCOc2c1ccc(Cl)c2Cl
",2.0589,0.715041404683,3.8088312824666466
"CCCn1c(C)nnc1S[C@H](C)c1ccc(F)c(F)c1
",4.1280199999999985,0.747885854119,2.7584141110660423
"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1OC
",2.64022,0.652360371913,2.1653811571832997
"Cc1cccc2cc(C(=O)NC[C@H](C)C(=O)[O-])oc12
",0.8570200000000001,0.8971304734669999,3.1016395884083723
"COCCN(Cc1cccnc1)C(=O)[C@H]1Cc2ccccc2S1
",2.7736,0.812920139825,2.850758572940263
"Cc1ccc(N2CCC(=O)C2)c(F)c1
",1.91332,0.682753798944,2.1169350235619597
"COc1cc(Cl)ccc1C(=O)NNC(=O)CC1CCC1
",2.2998,0.839265032041,1.9659370541326953
"Cn1c(Nn2cnnc2)nc2ccccc21
",1.04,0.701525606423,2.702542910700213
"O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H](c1ccco1)N1CCc2ccccc2C1
",4.152,0.587577019801,2.80396194848454
"CC(=O)OC1CC[NH+](CC(C)(C)C)CC1
",0.6429,0.6964604073630001,4.181333503419301
"O=C(/N=C(/[N-]Cc1ccncc1)Nc1ccccc1F)c1cccc(F)c1
",4.542,0.521092010771,2.980971523968199
"Clc1cc(Cl)c2c(c1)[C@H](NCCc1nc[nH]n1)CC2
",2.9311,0.90389919036,3.6211995668914287
"CC(C)N1C[C@H](c2nc(-c3cc4ccccc4s3)c[nH]2)CC1=O
",4.0157,0.7623998795029999,3.38669459214494
"Cc1cc(NC(=O)[C@@H](C)Sc2nc(C)c(C)n2C[C@@H]2CCCO2)no1
",3.09466,0.783447662231,3.2427995668873835
"CN(C)/C(=N/OC(=O)c1ccccc1)c1nonc1N
",0.732,0.387088822196,2.6930141470397904
"Cc1cccc(-n2c([O-])nc3nc(NCc4ccc5c(c4)OCO5)ncc3c2=O)c1C
",2.2069400000000003,0.54009449482,2.8759384486326467
"Cc1nnnn1[C@H](Cc1ccccc1)C(=O)NCc1ncn(C)n1
",0.21022,0.711606564698,3.1469840354444933
"COc1cccc(OCC(=O)NC[C@]2(O)CCc3ccccc32)c1
",2.0242,0.855885363711,2.669990055511386
"CC(C)(C)SCC(=O)NC1(CC(=O)[O-])CCC1
",0.6970000000000001,0.801544433742,3.261885812609787
"O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",3.1967,0.5317099404119999,2.850429218287431
"O=C(Nc1nc2c(Br)cccc2s1)C1CC1
",3.4073,0.904150199743,2.0835823215021776
"C[C@]12CCCC(=O)[C@H]1[C@@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1
",3.4215,0.887462911504,4.080815347289837
"Cc1ccccc1-n1cnnc1S[C@@H](C)C(=O)N(C)CC(=O)NC1CC1
",1.79332,0.754061514695,2.8264767911522486
"CC(C)(CNC(=O)NCc1ccc[nH+]c1N1CCOCC1)c1ccccc1
",2.1143,0.8227299521070001,3.1278366127255963
"CC(=O)N[C@@H]1CCCN(C(=O)CSCCc2ccccc2)C1
",2.0894,0.820073485358,2.5244132412929297
"CCN(C1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1)S(C)(=O)=O
",-1.0177,0.6921930617219999,4.271308779263617
"Cc1cccc(-c2cc(C(=O)[O-])ccn2)c1
",1.42052,0.7638635442820001,2.3688038599637156
"CCC[C@@]1(C)NC(=O)N(CC(=O)c2ccc(CC)cc2)C1=O
",2.5423,0.647265017762,2.6193787357984237
"COc1ccc(N2N=C(C)/C(=C(/C)Nc3ccc(Cl)cc3C)C2=O)cc1
",4.765619999999998,0.755054427387,2.253694874079045
"CC[NH2+]Cc1c(C)nn(C)c1N1CCC(O)CC1
",-0.22708000000000006,0.8054294786689999,3.5042049644534536
"CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1
",4.8724,0.7531736768780001,3.448403351183037
"Cc1cc(CNC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)ccc1F
",2.19402,0.909472555615,2.5788234295228705
"CC[C@H](C)CN(C)C(=O)c1csc(C#CCN)c1
",2.1764,0.849958417135,3.3720453414952605
"CCn1nc(C)c2[nH]c(=S)n([C@H]3CCCCC[C@@H]3C)c21
",4.36501,0.631494681302,3.633009510717564
"COCC(=O)N[C@H](C(=O)Nc1ccc(-c2nc(C)n[nH]2)cc1)C(C)C
",1.5058200000000002,0.711334938955,2.828202467631119
"COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)cc1
",2.65032,0.886174446894,1.8089716375144336
"COc1ccc(C(=O)N2C[C@@H](C)[NH2+]C[C@H]2C)cc1O
",0.197,0.822500765428,3.903668609822749
"COc1cc2nc(NC(=O)Cc3ccc(F)cc3)sc2cc1OC
",3.6338,0.746307135247,1.9297196818180729
"CC[C@H](Oc1ccccc1C)C(=O)NCC#N
",1.7922,0.792772093965,2.5951886380299647
"O=C(Nc1cccc(CCc2nc3ccccc3[nH]2)c1)c1cc(-c2cccs2)n[nH]1
",5.052,0.349082295223,2.391893911735597
"O=C(c1ccncc1)N1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1
",3.6609,0.6762670273389999,2.1953034766309223
"COc1c[nH]c(C(=O)N2CCC[C@@](CO)(CC3CC3)C2)cc1=O
",1.3983,0.867934808673,3.2857625554316545
"C[C@H]1CC2=C(C(=O)O1)[C@H](C)Nc1ccccc1N2
",2.502,0.687593863638,3.4945923669159717
"CCOC(=O)C(=O)NNC(=O)C=C(CC)CC
",0.4433,0.330953581274,2.853469658763633
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)C(C)(C)Oc2ccc(C#N)cc2)cc1
",2.96258,0.7764082678669999,2.98807036026483
"Cc1ccc([C@@H](CNC(=O)Nc2ccnn2C(C)C)N2CCOCC2)o1
",2.56042,0.824249471038,3.0365192547697126
"CN1CCc2cc(C[NH+]3CC[C@@H](NC(=O)OC(C)(C)C)C3)ccc21
",1.3608,0.888086156232,4.210021131420458
"O=C([O-])c1cc(-c2ccccc2C(=O)[O-])cc(S(=O)(=O)N2CCSCC2)c1
",-0.1819,0.698948224139,3.0495204233764834
"CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)sc2c1CC[C@H](C)C2
",3.9037,0.644587075885,4.1774661960672335
"Cc1ccc(C)c(C[S@](=O)[C@H](C)C(=O)Nc2ccc(C)c(F)c2)c1
",4.02686,0.855717866357,3.00931217443026
"CCc1nn(C)cc1NC(=O)[C@@H]1CCC[NH+]1C
",-0.4019,0.779286811147,4.775462623563691
"C[C@H]1[C@@H]([NH3+])CCN(CC2CCOCC2)[C@H]1C
",0.7538,0.768903253223,4.2983146171870485
"COc1nc(OC)nc(S(=O)(=O)[C@H](C)CCCl)n1
",0.6799,0.725224604331,3.5308338815266587
"C[C@H](NC(=O)N[C@@H](C)c1nncn1C)c1ccc2c(c1)OCCO2
",1.7077,0.8969380725309999,3.126201373873352
"C[C@@H](CCCl)S(=O)(=O)c1nc2ccccc2cc1C#N
",2.89758,0.807535962872,3.15529522994716
"CN(C[C@@H]1CCOC1)C(=O)C(=O)Nc1c(F)cccc1Br
",2.0216,0.8446972632699999,3.0008053120411833
"CCc1nnc(SCC(=O)NCc2ccco2)n1-c1ccccc1
",2.8312,0.66391060085,2.110108188605404
"CN(Cc1ccncc1)C(=O)C1(c2ccc(F)cc2F)CCCC1
",3.8302,0.826894347576,2.4143167406416013
"CCOc1c(Cl)cc(C(=O)N(Cc2ccccc2F)C[C@@H]2CCCO2)cc1Cl
",5.3526,0.579198605311,2.7051018521935117
"CC[NH+](CC)CC[C@@H]([NH2+]C)[C@H]1CCOC2(CCCCC2)C1
",0.9925,0.731627229172,5.669272274809523
"CCOCC(=O)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1
",-0.1236,0.728800650584,3.2609062329608385
"COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)NC2=O)cc1
",3.9195,0.8273871561489999,2.432945926819988
"CCC[C@H](CC(=O)OC)/[NH+]=C/c1ccccc1O
",0.6235,0.585268026071,3.740658496911273
"CSCC(=O)NNC(=O)c1c(C)oc(C)c1C
",1.32886,0.8091958401739999,2.467235812609786
"COC(=O)/C=C/C(=O)Nc1ccc(S(N)(=O)=O)cc1
",0.0017,0.613306552777,2.0051674955607157
"CC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n(C)c(=O)n1C)N1C(=O)c2ccccc2C1=O
",0.8381,0.5211214711550001,3.304325684572253
"CSCc1cc(F)ccc1CNc1nccn(CC(C)C)c1=O
",3.5135,0.82174720321,2.5517450614353727
"O=C(/C=C/c1ccccc1Cl)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
",3.1629,0.5394361782379999,2.0107152330930815
"CS(=O)(=O)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
",1.7459,0.909709867161,1.6880313362492672
"C[C@H](CCCO)[NH2+][C@H](C)c1ccc(F)c(Br)c1
",2.3736,0.832225469656,4.102661228843701
"O=C(Nc1ncccn1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
",5.2509,0.49587653035,2.0705780328439385
"O=C(c1cc(Cl)ccc1Cl)N1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21
",4.1751,0.645622593888,2.7306292351865302
"Cc1ccc(CN(C)C(=O)c2c[nH]nc2-c2ccccc2)s1
",3.71882,0.775530272854,2.554811269274669
"COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2C[C@H]2CCCO2)c1
",2.2548,0.7064345664820001,3.2911178914481733
"CC(C)NC(=O)c1csc(COc2ccc(F)cc2)n1
",2.9994,0.912439603996,1.9665361250617668
"O=S(=O)(Oc1ccc(F)cc1F)c1ccc(Br)s1
",3.5565,0.772230914168,2.3210892093514133
"CCC(CC)[NH+](C)CC[C@H]1CCC[C@@H]1O
",1.2408,0.691169475854,4.931144513925937
"CCN(C1CC[NH+](Cc2cc(-c3ccccc3)[nH]n2)CC1)S(C)(=O)=O
",0.9055,0.813403875064,3.7098449523196537
"C[C@H]1CC(C(=O)NCc2ccnc(OC3CCC3)c2)C[C@H](C)O1
",2.8327,0.9004177578270001,3.2321966582069748
"O=c1c([N+](=O)[O-])c(N2CCC[C@H]2Cc2ccccc2)nc2ccccn12
",2.8142,0.5302931151479999,2.9143639449984047
"O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NCc1ccco1
",0.1424,0.620873939208,2.312249032083203
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1
",2.7910000000000004,0.907077446315,2.9432458775236388
"CC(C)=C[C@@H]1[C@@H](C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)C1(C)C
",2.2976,0.771821933404,3.4723797816787814
"Cc1ccc2nc([C@H]3CC[C@H](C[NH3+])O3)sc2c1
",2.06672,0.8893477195049999,3.8507914588621297
"CC(C)COc1ccc(NC(=O)[C@@H]2CCCN2C(N)=O)cc1Cl
",2.8564,0.858213187323,2.5318758109261594
"O=C(c1cccc(Cl)c1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
",4.2069,0.5758568178760001,2.4129103339401325
"C[C@@H](CCC[C@@H](C)[NH3+])c1nc([C@]2(C)CCCO2)no1
",1.9994,0.8602050180320001,4.665431573026515
"COC(=O)C1(c2ccccc2)CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1
",1.67498,0.764800529767,3.6856923826844885
"CCc1nnsc1C(=O)NCc1ccc(C[NH+]2CCC(C)CC2)cc1
",1.8453,0.832949741345,3.460889697715104
"COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2C)cc1OC
",3.11156,0.596889428787,2.1558478896489106
"CCc1ccc([C@H](C)NC(=O)CSc2nnc(-n3nc(C)cc3C)n2N)cc1
",2.32634,0.467374892646,2.8605141658778788
"CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OC
",3.1828,0.8488655066949999,1.8449654894636611
"Cc1cccc(-c2[nH]ncc2CNc2ccccc2N2C[C@@H](C)O[C@H](C)C2)c1
",4.61082,0.652486220063,3.105978854616384
"C[C@H](NC[C@H](c1cnn(C)c1)[NH+](C)C)c1nccs1
",0.413,0.823057980246,4.424700434094267
"O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCOC[C@@H]1CCO
",1.4716,0.677409941729,2.9244819698661186
"CCCOc1cccc([C@@H](O)[C@@]2(C#N)CC[C@H](CC)C2)c1
",4.22888,0.817424891391,3.695164494995789
"CNC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1
",2.7718,0.796963230949,1.9578390736731368
"CN(CCO)C(=O)Nc1ccc(Cl)cc1Cl
",2.4494,0.8792125804359999,1.9582110871551297
"Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C(C)(C)C)s1
",4.59202,0.624384877312,3.1812231623120373
"CCOC(=O)C(C)(F)C(=O)OCC
",0.8408,0.496665548221,2.450446743015819
"O=C(C1CCN(c2ncccn2)CC1)N1CCCCCC1
",2.0956,0.839382391765,2.0130503201840297
"Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(C)CC[NH+](C)C
",0.95172,0.741532250006,2.92303679530634
"O=C(COc1ccccc1Cl)Nc1nn2c(-c3ccccc3)nnc2s1
",3.5237,0.554912199997,2.1566222020142667
"COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C)cc1
",5.2632,0.5639506972730001,2.9630303412306946
"C#CCn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc(F)ccc21
",1.574,0.7476867448919999,2.7362371817713544
"O=C(Nc1ccccc1C(=O)NCCc1nnc2ccccn12)c1cccs1
",3.0156,0.523157631782,2.205851071867168
"CC1(C)CO[C@@H](c2ccccc2)CN1Cc1cnc(-c2ccccn2)s1
",4.5572,0.649513020008,3.1208297263749216
"O=C(NCCSCc1ccco1)NCc1ccc(F)cc1
",3.1513,0.761986583153,2.0753989798268737
"CN(Cc1[nH]cc(-c2cccc(Br)c2)[nH+]1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",3.5036,0.847478412781,4.873806592887559
"COC(=O)c1cccc(N[C@@H]2CCCC[C@@H]2n2cccn2)n1
",2.6605,0.875829070261,3.2561258637216746
"NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)COc2ccccc2)C1
",3.0741,0.634924498903,2.835468312983295
"Cc1cccc(NC(=O)C(=O)NCC[C@@H](O)C(C)(C)C)c1C
",2.15524,0.748449792341,2.6439625023766715
"CCN(CC)C(=O)/C=C/c1ccc(C(=O)OC)cc1
",2.3548,0.604097011687,1.9355255707434509
"COc1cc2nc(Nc3nc4c(s3)CCCC4)sc2cc1OC
",4.3924,0.72603125007,2.4137510244089646
"Clc1ccc([C@@H]2C[C@@H](c3cccs3)Nc3nnnn32)cc1
",3.5343,0.766864564246,3.618413992972049
"CCn1nc(C)cc1C[C@H](O)c1cccc(C2CC2)c1
",3.36492,0.8871215627660001,2.7738059542228846
"COC(=O)c1ccccc1OC(=O)CCc1ccc(F)cc1
",3.1505,0.6200392387389999,1.7455134316284455
"COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(I)c3)c2C)cc1
",5.2530199999999985,0.286761621937,2.3463315881878923
"CCOc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OC(F)F
",3.7403,0.7020578970479999,2.599232423376483
"Cc1noc(C)c1CCC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
",3.21184,0.712763519821,2.2213334517165624
"CNC(=O)[C@@H](C)CN(C)C(=O)CN1CC[NH+](Cc2ccccc2)CC1
",-0.7724,0.7120086890809999,3.87586573566743
"COc1ccc(C2(CNC(=O)[C@@H](C)OC)CCCCC2)cc1OC
",3.0568,0.822270362834,2.7443847842090316
"CCc1nnsc1C(=O)N1CCCCC[C@H]1CC(C)=O
",2.4644,0.855182692525,3.0000644707064015
"COC(=O)CNC(=O)[C@H](C)[NH+](C)Cc1cccc(Cl)c1
",0.0324,0.7494399123919999,3.8082426609007136
"CCOc1cccc(CN2CCc3nc(N4CC[NH+](CC)CC4)ncc3C2)c1
",1.1584,0.822654767915,3.307932310141087
"C[C@@H](Oc1cccc(F)c1)C(=O)N[C@H]1CCCC[C@H]1C
",3.2879,0.902473483889,2.8312818273400437
"NNC(=O)C[S@@](=O)Cn1cc(Cl)cn1
",-0.7674,0.426853613276,3.713794992643885
"CCOC(=O)C1(C)CCN(C(=O)[C@H](C)OC2CCCCCC2)CC1
",3.3061,0.559521670929,2.9621455189966337
"Cc1ccc(OCc2nnnn2C2CC2)cc1
",1.89542,0.8094732058319999,2.0411205849802734
"CC(C)c1[nH+]c2c(n1C)CCN(CCCc1nc3ccccc3o1)C2
",3.0947,0.7086157279240001,3.4083358515612585
"O=C(C[NH+]1CCCCCC1)Nc1cccnc1Cl
",1.1324,0.818120808173,3.575368976287772
"CCN(CC)c1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
",3.5985,0.520675036361,2.3419970649957107
"CCOc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1
",3.2881,0.928665578051,2.7125098932617338
"CC1CC[NH+](C[C@H](O)CNC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1
",1.8757,0.631268951277,3.956670276564747
"CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C(=O)OC)cc1
",3.88614,0.783452220263,2.380062668300015
"O=S(=O)(NCC1(c2ccc(F)cc2)CCOCC1)c1ccc(OC(F)(F)F)cc1
",3.751,0.684669724188,2.4262068018631044
"COc1cc(Br)c(CN[C@H](C)Cc2ccco2)cc1OC
",3.7801,0.797400215009,2.6176011893958577
"CCOC(=O)C[C@H]1C(=O)NCC[NH+]1C/C=C/c1ccccc1
",0.0363,0.749922652964,4.1848758637216745
"C[S@@](=O)c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1
",2.2773,0.8708606174660001,2.6645135206745625
"CCn1c(C)cc(O)c(C(c2cccnc2)c2c(O)cc(C)n(CC)c2=O)c1=O
",2.6530400000000003,0.689689675695,2.8622475894861714
"COCC[NH2+]C/C(C)=C/c1ccccc1C
",1.60812,0.73048065189,3.386954629194486
"c1ccc(-c2noc(NCc3cc(N4CCOCC4)ncn3)n2)cc1
",1.9753,0.759265198704,2.4449970823304903
"CC(C)c1ccc([C@H](C)[C@@H](C)O)cc1
",3.2943,0.7653464143150001,2.6144825724765344
"c1ccc(-c2cnc(C[NH2+]Cc3nncn3C3CC3)s2)cc1
",2.0001,0.7610163859129999,3.35345779505658
"CC[C@H](C(=O)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2)n1cccn1
",2.6937,0.776848865422,3.804177254063178
"CC1(CNC(=O)CCn2nnc3ccccc3c2=O)Cc2ccccc2C1
",2.1029,0.7570964808600001,2.495512944086542
"Cc1ccc(OCc2cn3cc(Br)ccc3n2)nc1
",3.37922,0.7286928438249999,2.423314677790252
"COc1ccc(N(C[C@H]2C=c3ccccc3=[NH+]C2=O)C(=O)COc2ccccc2)cc1
",0.4445,0.621092643381,3.514276005290987
"CC[NH2+][C@@H](Cc1ccc(O)cc1)c1cc(C)ccn1
",1.96272,0.864748894478,3.513205860597721
"COCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2[C@H]1c1ccc(Br)cc1
",4.0394,0.603377515775,2.731300615582022
"CSC[C@@](C)(O)CNC(=O)c1ccc(F)cc1F
",1.8086,0.867369016285,2.906040612295888
"CCC(CC)NC(=O)NC[C@@H]1COC2(CCCCC2)O1
",2.55,0.813825203688,3.5164531113192243
"CCN(C(=O)Nc1cc(-c2ncco2)ccc1C)[C@@H](C)CS(C)(=O)=O
",2.93692,0.8418283045720001,3.0942115469150053
"CC(C)C(=O)Nc1ccc2nsnc2c1
",2.2858,0.847603975545,2.160601250672048
"O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccnc1
",5.0094,0.30916067631,2.4545009116188545
"COc1ccccc1[C@@H](CNC(=O)N1C[C@H]2CC=CC[C@H]2C1)[NH+](C)C
",1.4884,0.802981836479,4.235719133161623
"CC[NH+]1CC[C@H]2CC[C@@H](C1)N2Cc1c(C)nc2sccn12
",1.34572,0.935900181685,5.517333920760406
"Cc1nc(C)n(-c2ccccc2NC(=O)N2CC[C@@H](C)C[C@H](C)C2)n1
",3.78404,0.876797213487,3.0538371493049667
"O=C(CN1CCN(C(=O)c2cccc(Cl)c2Cl)CC1)NCC1CC1
",2.2774,0.867103920975,2.0203650657581007
"CC(C)(C)CNC(=O)c1ccncc1Cl
",2.5109,0.841053110411,2.121939657265456
"C[C@H](CCc1ccc2c(c1)OCO2)[NH2+]C1CCC(C[NH+](C)C)CC1
",1.0031,0.7919957982539999,4.435119821397671
"C[C@@H]1SCCC[C@H]1[NH2+]CCN1CC[NH+](C)CC1
",-1.3358,0.690487081954,5.949139339552867
"CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc([N+](=O)[O-])cc1
",3.5701,0.560195648588,2.6662706667926432
"C[C@H](NC(=O)N(CC[NH+](C)C)Cc1cccc(F)c1)c1cccc(C#N)c1
",2.11468,0.78841472441,3.427070878911227
"Cc1ccsc1C(=O)/N=c1/sccn1C
",2.19762,0.751851045156,2.7829858660566646
"C=C(Br)COc1ccc2c(C)cc(=O)oc2c1
",3.3888199999999995,0.7988103350390001,2.313310117028772
"CN(C)S(=O)(=O)c1cccc(-c2cc(Cl)cc(C(=O)[O-])c2)c1
",1.6208,0.8556895036229999,2.444130397603967
"O=S(=O)(NCc1nnc2n1CCCCC2)c1ccc2c(c1)CCO2
",1.4179,0.912289255587,2.456471705088921
"CNS(=O)(=O)c1cccc([C@H](C)Nc2nc(C(C)C)ns2)c1
",2.7427,0.8401385069399999,2.976526428106116
"CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
",4.6756,0.602902393394,2.10577781845471
"CN(c1cccc(F)c1C(N)=[NH2+])[C@@H]1CCSC1
",0.2318,0.614313005751,3.746631845885938
"Cc1ccc([C@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)s1
",5.53642,0.663763375404,3.6458829451877146
"CN(C[C@H](O)C1CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
",2.8198,0.871554945587,2.7787020474020743
"C[C@H]1N=NC=C1CNC(=O)C1=Cc2cc(Br)ccc2OC1
",3.0793,0.901456131794,3.727695922120758
"O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)NC1CCCCCC1
",2.4931,0.645345847386,2.3290253449553866
"CCOc1ccccc1NC(=O)COC(=O)c1oc2ccc(Br)cc2c1C
",4.69792,0.546522356307,2.088304706777293
"CCC[NH2+][C@@H](C)C[C@H]1CCCN1C(=O)OC(C)(C)C
",2.1379,0.835480976322,4.093829504358077
"Cc1ccc(CCCC(=O)NC(C)(C)c2nc(C)c(C)s2)s1
",4.50406,0.8066032427,2.735109511032912
"O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
",4.4261,0.408907786966,2.3866104046032937
"Cc1ccc(C)c2c1CCC[C@H]2N1CCN(C(=O)c2ccoc2)CC1
",3.73184,0.8131057192910001,2.955646614788309
"C[C@H](NC(=O)N(C)[C@H]1CCC[C@@H](C)C1)c1ccc(-n2ccnc2)cc1
",4.1534,0.8735562275480001,3.3149128493046334
"COC(=O)c1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(C(=O)OC)cc2)C=3C#N)cc1
",1.43436,0.536773322628,3.2056937188441994
"Cc1cc(Cl)cc2c1OCCC[C@H]2NCc1nc(C2CC2)cs1
",4.98582,0.8096407907690001,3.1730652215155697
"CS[C@@H](C)C(=O)Oc1ccc(NC(=O)C(C)C)cc1
",2.938,0.659713805478,2.5463601592402565
"O=C(COc1ccc(Cl)cc1)N(C[C@H]1CCCO1)c1nc2c(F)cc(F)cc2s1
",4.8189,0.529168286317,2.8582591879920205
"Cc1ccc(O)c(C(=O)NCCOc2ccccc2)c1
",2.50942,0.820384363257,1.6436170099663359
"CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccccn1
",2.043,0.858143781058,2.717397172116204
"CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C
",1.41652,0.720956135775,2.7640004609421545
"Fc1cccc(CCNC2=[NH+]CCCC2)c1
",0.6208,0.782901272023,3.3138977388507875
"CC(C)NC(=O)C[NH+]1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",0.6609999999999999,0.8479325630850001,4.313395576212049
"O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=Nc2ncnn21
",3.3002,0.537751320327,2.87028180897531
"Cn1nccc1CS[C@@H](C(=O)N1CCCCC1)c1ccccc1
",3.4071,0.8266470553749999,2.8870292962468085
"O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21
",4.0936,0.540345426615,2.9874612402654503
"COc1ccc(/C=C/C(=O)Nc2cccc(C)n2)cc1
",3.05052,0.857056858233,1.8861724755533815
"CC[C@H](CSC)N(C)c1ccnc(C(C)(C)C)n1
",3.3519,0.802600081638,3.516621381526658
"Cc1cccc(OC2CN(Cc3c(C)nn(C)c3C)C2)c1
",2.60856,0.862315556109,2.2282319493446354
"CCOCc1ccccc1CNC(=O)N1CCc2cc(C)ccc21
",3.80382,0.880945136305,2.1464134059967077
"CCN(C)S(=O)(=O)c1c(C)nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c1C
",2.88728,0.528181713702,2.8026921404561382
"O=C(CCNC(=O)C1CCCC1)NCc1ccccc1Cl
",2.6527,0.8454935173289999,1.7646828512013997
"CCCCCCNC(=O)[C@@](F)(Cl)C(F)(F)F
",3.1498,0.439056070259,2.8965772498324185
"C[C@@H](CC(=O)NN)SCC[NH+](C)C
",-1.3674,0.301856855115,4.739936486086557
"COCCCn1c(=[NH2+])c(C(=O)N2CC[NH+](C)CC2)cc2c(=O)n3cccc(C)c3nc21
",-2.37558,0.372548311088,3.8340384516130066
"O=C(N1CCOCC1)N1CCC[C@@H]1c1nc(-c2ccccn2)no1
",1.7207,0.840383275402,2.887889937747948
"COc1cccc2cc(C(=O)Nc3cccc(N4CCCC4=O)c3)oc12
",3.8205,0.752350579736,2.123919335617506
"Cc1nc2ccc(N(C)C(=O)Cn3nc4ccccn4c3=O)cc2s1
",2.07712,0.567656940446,2.5611036738797854
"CC[C@H](C)C[NH+](C)Cc1c(C)nn(C)c1Cl
",1.44272,0.840747983549,4.553285597267863
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C3CC3)CC2)c1C
",3.23568,0.8232903761220001,2.802248263526611
"Cc1ccc(NC(=O)C(=O)N[C@@H](C)CCC(C)(C)C)c(Br)n1
",3.42202,0.617365806027,3.0852632981326407
"O=C(N/N=C/c1ccc([N+](=O)[O-])s1)[C@@H]1C[C@@H]1c1ccccc1
",2.9101,0.51837771466,3.175974764820575
"C[NH+]1CC[C@@]2(CC(=O)NC(=O)[C@@H]2c2ccccc2Br)C1
",0.484,0.7473250752770001,5.128002205951711
"CCCOc1cccc(NC(=O)c2ccc(C(=O)OC)nc2)c1
",2.9093,0.822526051678,1.8616174061099289
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1
",4.8858,0.496738457877,2.552028650730433
"COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1OC
",1.4152,0.648520621055,2.1894419102970293
"Cc1ccc([C@H](CNC(=O)Cc2ccon2)N2CCOCC2)cc1
",1.71522,0.880664837318,2.8080235672170697
"CCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
",1.0135,0.91107277568,2.0313088094804095
"C[C@@H](Cc1c(F)cccc1F)NC(=O)NCCc1cnn(C)c1
",2.1712,0.858980822173,2.7619430842778065
"C[C@H](NC(=O)[C@H](C)[NH+]1CC[C@@H](C)[C@@H](O)C1)c1ccccc1
",0.5379,0.7730858007520001,4.487023601069469
"COC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1Cl
",2.5171,0.588220438069,3.2989603736542694
"CCc1nn(C)cc1C(=O)N[C@H](C)[C@@H](C)C1CCCCC1
",3.3172,0.8882518212200001,3.4353929439432145
"CC[C@]1(C)CCCN(C(=O)Nc2ccnn2Cc2ccccn2)C1
",3.3704,0.918308727301,3.0954382160465013
"COc1ccc(F)cc1NC(=O)C(=O)NCC(C)(C)c1ccccc1F
",3.0059,0.795370083532,2.1728860441765523
"CCOC(=O)c1sc(NC(=O)[C@H]2CCO[C@H]2C)nc1-c1ccccc1
",3.3503,0.8121404643469999,3.1289541219098256
"Cc1cccc([C@@H]2CCCCCN2C(=O)c2cnc([C@@H]3CCCO3)s2)c1
",5.06052,0.7273878177359999,3.2311113482253
"C[C@H]1CCCC[C@@H]1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
",1.8914,0.702980908485,2.9877238125024945
"Cc1ccc(C(=O)Nc2ccc(Cl)c(O)c2)c(F)c1
",3.74542,0.8540813175030001,1.8000223163055828
"Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1
",3.50412,0.655811140784,2.959589641654624
"CC[C@@H](C)N(C)C(=O)Cc1cccc(OCc2cccnc2)c1
",3.46,0.7692121862989999,2.5071048557275115
"C[C@H]([NH2+]C1CCN(C(=O)NC2CCCCC2)CC1)c1ccccc1F
",2.9568,0.855314925923,3.4330543070960013
"C[C@H](CCCO)Nc1nccnc1C#N
",0.92118,0.7594227615979999,3.07087245345954
"CN[C@@]1(C(=O)OC)CC[C@H](Sc2n[nH]c(=O)n2C2CC2)C1
",0.6821,0.791186449255,3.9175542171527615
"CCC[C@H](C)[C@@H]1CCCN1C(=O)Nc1ncnn1C
",2.2476,0.909910915397,3.654838605356966
"CCCNC(=O)c1cccc(C[NH2+]Cc2cccc(Cl)c2Cl)c1
",3.3968,0.77271300839,2.8163054534472067
"Cn1cc(CCOc2ccc(O[C@H]3CCCCNC3=O)cc2)cn1
",2.0891,0.884882573374,2.85395323754674
"CCCN(CCC)c1nnnc2c1sc1[nH+]c(N3CCOCC3)c3c(c12)CC(C)(C)OC3
",3.3679,0.55082775079,3.930193180523027
"COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)NCc2ccccc2)n1
",3.9307,0.565414053239,2.722062199590546
"O=C(COC(=O)c1cc(=O)[nH]c([O-])n1)NCc1ccccc1
",-0.6833,0.7356057018019999,2.540291595400156
"Cc1ccc(Nc2scc(-c3ccc(F)cc3)[n+]2CCN2CCOCC2)cc1
",4.22592,0.605052006585,2.5693311844375213
"Cc1ccc(C2=C[C@@H]([C@H]3NC(c4cccc(C(F)(F)F)c4)=NO3)N=N2)c(C)c1
",4.80524,0.7872540334720001,4.082953819454639
"CCC[C@]1(C(=O)NC(N)=O)CC[NH2+]C1
",-1.0651,0.569668696759,4.601307948109472
"COc1ncccc1CNCCC[NH+]1CCCC[C@H]1C
",1.0272,0.741885241327,4.23605265205898
"COc1ccc(C(=O)NC[C@@H](c2ccc(C)o2)[NH+](C)C)cc1
",1.21222,0.853525061159,3.3311835529484863
"CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NN3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
",-1.4455,0.495984492085,4.3854641962952
"CNC(=S)N1CCN(c2nc3c(C)nn(C)c3c(=O)n2C(C)C)CC1
",0.64562,0.799792210632,2.8101792904752845
"CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O
",3.6533,0.6545454624970001,2.7370291462867393
"C[C@H](Cc1ccsc1)N(C)C(=O)c1sccc1Br
",4.2753,0.777779021637,3.0535071122958897
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CC(N)=O)C1
",-1.0342,0.651568849466,4.875711396067782
"C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cccc(C2SCCS2)c1
",3.7986,0.7768862110570001,3.210140494471424
"C[C@@H](C(=O)NC1CC1)N1CC[NH+](Cc2cccnc2Cl)CC1
",0.1026,0.7761619928579999,3.936204095599913
"CCS[C@@H](C(=O)Nc1cc(-c2ccncc2)ccc1C)C(C)C
",4.7732199999999985,0.793426212121,2.7249998150470383
"Cc1ccc(F)c(NC(=O)C(=O)NC[C@@H]2CC=CCC2)c1
",2.5451200000000003,0.662454059203,2.715305752629233
"CC1=CC=CC2=[NH+][C@@H](c3ccc(C)cc3)CN12
",1.30442,0.770931585803,4.15428017081329
"CS(=O)(=O)N1CCC(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2Cl)CC1
",-0.2239,0.645803660244,3.674332823472806
"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F
",-2.2442,0.39009276934,4.040692920499831
"CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(F)cc1
",4.0943,0.803484509641,3.104362661279244
"NN[C@@H]1CS(=O)(=O)C[C@H]1O
",-2.3924,0.315848977993,3.9406135891867615
"COC[C@H](NC(=O)c1cnc2c(cnn2CC(C)C)c1)C(N)=O
",0.3174,0.780427300778,2.987530755981103
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)Cc1c(F)cccc1F
",3.4003,0.793627610027,3.0480053120860067
"CC1(C)C[C@H]2C[C@](C)(C[NH+]2CCC#N)C1
",1.38358,0.735607597159,6.175571692130648
"O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",4.0183,0.6787878261370001,1.934282159704729
"Cc1cc(C)c(N[C@H]2CCCc3cccnc32)c(C)c1
",4.49636,0.827820956974,2.744410769144805
"CCC(=O)N1CC[C@H]([NH2+][C@H](c2ccccc2Cl)C(C)C)C1
",2.6114,0.889051889231,3.9415772940758402
"COC[C@@H]1CCCN1C(=O)/C=C(/C)c1ccccc1OC(F)F
",3.3287,0.7395851098370001,2.9503026996624246
"Brc1ccc(-c2c[nH]c(C[NH+]3CCCC[C@H]3c3ncc[nH]3)n2)cc1
",2.8724,0.639909955548,4.59589256946318
"CCNC(=O)NCCOC(=O)C1(c2cccc(F)c2)CC1
",1.7196,0.624715273582,2.2714247875409233
"Cc1cccc(NNC(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)c1
",2.68622,0.6590647719789999,2.0142539117619265
"C[C@@H](c1ccncc1)N(C)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",2.5147,0.896102158405,3.685960252690713
"C[NH2+][C@]1(CO)CC[C@@H](N2CCn3cc[nH+]c3C2)C1
",-1.4054,0.734777920554,5.710965269804938
"CC(C)c1nc(NC(=O)NCc2ccc3c(c2)CCC3)n(C)n1
",2.7489,0.906560118218,2.513502849896911
"CCC[NH2+]C[C@H]1CCO[C@H]1c1ccc(CC)o1
",1.893,0.7734732254250001,4.6483807838228834
"C[C@H](Nc1nc(-c2ccsc2)nc2ccccc12)C1CC1
",4.5687,0.7321813088850001,2.742330297908905
"CC(=O)/C=C(/C)NNC(=O)c1ccc(Cl)cc1Cl
",2.7206,0.6577822446980001,2.2386433106073
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N(CCO)Cc2ccccc2)cc1
",2.9158,0.797999798524,2.6129769380428343
"O=C1CCN(C(=O)C2CC[NH+](C3CCN(c4nc5ccccc5o4)CC3)CC2)CCN1
",0.44,0.7600528735269999,3.592805309688619
"C[C@H](NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C[NH+](C)C
",0.4188,0.7108908434479999,3.492961804095631
"CC(C)c1csc(-c2[nH]cnc2-c2ccccc2)n1
",4.3236,0.736857712193,2.524006426042
"C[C@H]1CN(c2ncnc3nc(N)ccc23)C[C@H](c2ccc(F)cc2)O1
",2.7125,0.769833877123,3.2672845119423286
"Cc1ccc2c3c(sc2[nH+]1)C(=O)N(CC1[NH+]=c2ccccc2=[NH+]1)CN3
",-2.71068,0.493338499438,5.084579371055463
"CCCCN(C)C(=O)C1CC[NH+]([C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1
",1.6232,0.7256159088590001,4.333295246686993
"COc1ccc(C[C@H](C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)cc1
",3.4806,0.5844858591650001,2.9908083226982085
"OCc1csc(-c2cccc(Br)c2)n1
",3.0649,0.898583593296,2.079664816461369
"COc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2OC)ccc1C
",2.74042,0.8285634454240001,1.852943992801208
"COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(-c3cccs3)noc2=O)cc1
",3.9513,0.419789526631,2.9729205586251712
"Cc1ccc(C)c(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)c1
",2.6080400000000004,0.8015987585909999,2.4199363341516267
"CC(C)CCn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O
",3.2914,0.5561441475,2.53917626701044
"CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1cc(Cl)cn1)C2
",2.3422,0.754201539017,4.186090315180543
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)N(C)C
",1.0528,0.831544500323,2.295421995250836
"COc1cc(CNS(=O)(=O)c2cc(F)ccc2Cl)ccn1
",2.3612,0.914244490493,2.106345211944108
"CN(C)C(=O)[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1
",5.3575,0.396788233691,2.7095062628704287
"C[C@@H](NC(=S)NNC(=O)c1ccc2c(c1)CCCC2)C1CC1
",2.4728,0.5916310335180001,2.7291611675602105
"O=[N+]([O-])c1cc([N-]S(=O)(=O)/C=C/c2ccc(Cl)cc2)ccc1Cl
",4.9075,0.527172983079,3.1727419707760305
"Cc1ccccc1N1C(=O)C2=C3CCC[C@H]3SC2=NC1=S
",3.62092,0.7231866271420001,3.571502075966912
"COc1ccc2cc(C(=O)N[C@H]3CC[NH+](Cc4ccccc4)C3)[nH]c2c1
",1.7637,0.661614285049,3.833185842152423
"CCn1cc(/C=C2/C(=O)N(c3ccc(C)c(Cl)c3)C(=O)N=C2[O-])c2ccccc21
",3.93202,0.597210108601,2.910601673657977
"CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
",3.2593,0.728020979303,2.660987791258897
"C[C@]1(C(=O)NCCCC/C(N)=N/O)CCCO1
",0.5884,0.212934078242,3.263021043921944
"N[C@H]1C(=O)Nc2cc(N3CCC[C@@H](O)C3)c(Cl)cc21
",1.253,0.732443618576,3.4444136416414377
"CCc1nn(C)cc1NC(=O)[C@H]1CCCN1c1ncnc2sccc12
",2.5947,0.775472317281,3.24536584555754
"Cc1cccc2[nH]cc(CC(=O)O[C@@H]3CC[C@@H](S(C)(=O)=O)C3)c12
",2.52772,0.869854797809,3.3959117506625964
"CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1
",4.1604,0.530099996894,4.711583982821511
"CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1OC
",3.1544,0.794194974576,2.699298781262496
"CC[C@H](C(=O)[O-])n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O
",1.7342,0.5100053841619999,3.280883404085968
"Cc1ccccc1N[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
",4.34962,0.280860844847,2.93683615404356
"C[C@@H](CCc1cccn1C)NC(=O)[C@@H]1CSC(=O)N1
",1.2874,0.864357538223,3.5140388956327278
"O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCCN(c2nccs2)CC1
",1.8597,0.6679150969100001,4.035667083700586
"C#CCOc1ccc(F)cc1NC(=O)C(=O)N1C[C@H]2CC=CC[C@@H]2C1
",2.2008,0.52195464961,3.49323862895208
"CCc1ccc(CC)c(NC(=O)c2csc(-c3cnccn3)n2)c1
",3.9772,0.737397496158,2.3496247772341654
"CNC(=O)[C@H](C)CN(C)C(=O)c1cc(Br)ccc1Cl
",2.5566,0.907949808256,2.668632014443876
"Cc1ccccc1NC(=O)C[C@H](C)[NH2+]Cc1ccn(C2CCCC2)n1
",2.78732,0.808343096735,3.4581831532498475
"Cc1nc(-c2ccncc2)nc(NCCCc2c(C)nn(C)c2C)c1C
",3.5504800000000003,0.672242902167,2.480339289252912
"CC(C)(C)CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2
",4.2473,0.871794703824,2.29512354386895
"C#CCN1CCN(Cc2c(F)cccc2[N+](=O)[O-])CC1
",1.4847,0.479733043766,2.4003015096771527
"Cc1onc(-c2ccccc2)c1-c1nnc(C[NH+]2CCCC[C@H]2C)o1
",2.65732,0.788330555209,4.125248632068777
"CCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N
",3.5389,0.814875863533,2.3360717274605505
"Brc1cccc(-c2cnc(CSc3ncc[nH]3)o2)c1
",4.1195,0.700766087314,2.5724269655025385
"COc1ccc(NC(=O)N(C)Cc2ccccc2Br)cc1Br
",4.8841,0.7218552675450001,1.9774080986747788
"COc1ccccc1[C@H](NC(=O)N1CCOC[C@H]1C1CC1)c1ccccc1
",3.605,0.857326765737,3.0200133796155417
"Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1
",3.1307400000000003,0.637789836465,2.6857087199704393
"Cc1csc(NC(=O)CN2CCC([NH+](C)C)CC2)n1
",-0.00108,0.841168031628,3.2488582323489004
"O=C(/C=C/c1cccc2cccnc12)N1CCO[C@@H](c2ccccc2)C1
",3.8481,0.656534938577,2.7093537392041984
"Cc1sc(/C=N/NC(=O)c2ccco2)cc1Br
",3.17592,0.688756665546,2.6498021587636327
"C[C@@H](c1ccco1)N(C(=O)c1ccnc(OC2CCC2)c1)C1CC1
",3.9717,0.777829538953,3.0214021645021374
"CC(C)COc1ccccc1N[C@H]1CS[C@H](C)C1
",4.0273,0.8371213227009999,3.291271099947645
"COC(=O)[C@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H](c2ccc(OC(C)C)c(OC)c2)N1C(C)=O
",0.2506,0.6952735567820001,4.306875057959805
"C[C@@H](C(=O)Nc1ccc(Br)cc1Br)[NH+](C)C[C@@H]1COc2ccccc2O1
",2.8933,0.6800574039149999,3.9898959052749814
"Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Cl)c1)N(c1nncs1)C3=O
",4.35612,0.470746082172,2.9906044617358667
"CCn1c[nH+]cc1CNc1nccc(-c2cnn(-c3ccccc3C)c2)n1
",2.88532,0.5690923247199999,3.2880624759568144
"CCc1ccc(C(=O)[C@@]2(C)CCCO2)cc1
",3.0008,0.7213572846809999,2.7970207770369218
"CCCCOCC[NH+]1CCc2n[nH]cc2C1
",0.1674,0.693668835539,4.882240089639213
"Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)nn1C
",3.85842,0.506159750618,2.618986317788272
"C[C@H](NC(=O)NCC[S@@](C)=O)C(c1ccccc1)c1ccccc1
",2.8847,0.804864178679,3.0289260345068367
"CCC[C@H](C)[NH2+]CC[NH+]1C[C@@H](C)[C@@H](C)C1
",-0.0909,0.635469051976,6.289422167959605
"CC(=O)NCC(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)c(Cl)c1
",2.8193,0.836081159409,2.1100672896883492
"O[C@H](c1ccoc1)[C@@H]1CCc2cccnc21
",2.438,0.836270861538,3.5388829786099274
"CCCC[NH+]1COc2c(c3c(C(C)=O)c(C)oc3c3ccccc23)C1
",3.63192,0.719715796951,4.096636863975741
"C[C@H]1CN(Cc2cccc(CNC(=O)c3nccn4ccnc34)c2)CCO1
",1.88,0.7522004754189999,2.9414629178596186
"Cc1cccc(NC(=O)O/N=C(\N)C(c2ccccc2)c2ccccc2)c1
",4.6478199999999985,0.28792815554900003,2.195530695565832
"CNC(=O)c1ccccc1NC(=O)[C@H]1CC[NH2+][C@H]1C
",-0.0435,0.735774183945,3.717352683731423
"CCNC(=O)C1CCN(C(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)CC1
",2.6035,0.8263432076289999,3.0444892575837272
"C[C@H]([NH2+][C@@H]1CCN(C)C1)[C@@H](C)C(=O)[O-]
",-1.9716,0.607988820863,5.311078411522539
"CC[NH2+][C@@H](CC[C@@H]1Cc2ccccc2S1)c1ccccc1
",3.8082,0.8315032317759999,3.961950469398849
"Cc1cc2c(cc1C)N1C(=N)/C(=C\c3ccco3)C(=O)N=C1S2
",3.76561,0.787268245353,2.972660483033005
"Cc1cc([N+](=O)[O-])cnc1N[C@H](C)Cn1cncn1
",1.39032,0.652203213372,3.1067154396978665
"FC(F)(F)Oc1ccc(-n2nncc2CCl)cc1
",2.9047,0.8032721598389999,2.522637272145761
"Cc1cnc(CNC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)s1
",1.99442,0.753774516155,3.5120371995944133
"O=C(CCCc1cc(Cl)sc1Cl)N1C[C@H]2CC=CC[C@H]2C1
",4.8022,0.686971415976,3.590295357736318
"COc1ccc(OC)c(-c2ccc(C(=O)NCc3cccc(F)c3)c(N3CC[NH+](C)CC3)n2)c1
",2.1696,0.561813536708,3.048538586475355
"CCO/N=C(\C)C(=O)SCC
",1.6785,0.48564115655,3.4132321665359555
"COC(=O)c1ccc(OC)cc1OCc1nc(C)no1
",1.75222,0.775927862138,2.0763905206661626
"Cc1cc(C)c(S(=O)(=O)N2CCC(c3noc(-c4ccc(Cl)cc4)n3)CC2)c(C)c1
",4.88356,0.546647391565,2.3623861206502785
"C/[NH+]=C(/NCc1cccc(N(C)C)c1)N[C@H]1CC[C@H](SC)C1
",0.7823,0.562947647298,4.0383609753842045
"CC[C@](C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
",-2.2373,0.6656884581170001,4.281891943233873
"Cc1ccc(C)c(C(=O)NCC[NH+]2CCC[C@H](C)C2)c1
",1.34804,0.863626680855,4.0709806645637165
"CC(C)[C@H](NC(=O)/C=C/c1cccs1)c1nc2ccccc2[nH]1
",4.1511,0.665636338773,2.846442843893193
"O=C(CCCn1ccnn1)N1CCO[C@H](c2ccco2)C1
",1.2514,0.838077246838,3.1855729940810567
"COc1cc(/C=C(/C[NH2+]C2CC2)C(C)C)cc(OC)c1
",2.469,0.829499759254,3.38581229888794
"C[C@@]1(C(=O)NCCCO)CCCO1
",0.0541,0.628461780962,3.1003005132358767
"CCNc1ncc(S(=O)(=O)N[C@H]2CCCC2(C)C)cc1Cl
",3.0238,0.8601732311929999,3.146132926169342
"COC(=O)CCCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1ccc(SC)cc1
",0.9585,0.563550600428,4.015962496339299
"CCCC[C@@H](Cc1nc(-c2ccccc2)cs1)[NH2+]C
",3.1046,0.8159390492190001,3.372628378080239
"O=S(=O)(Nc1ccc(Br)cc1)c1ccc(Br)s1
",4.0739,0.817733513494,1.997547105572144
"O=C(NC1CC1)[C@H](Nc1cccc(I)c1)c1ccc(F)cc1
",3.8621,0.712132083616,2.519876552175594
"C[C@](NC(=O)c1c(F)cccc1F)(C(=O)[O-])C(F)(F)F
",0.7655,0.851455926528,3.381182667215774
"C#Cc1cccc(NC(=O)C(=O)N2C[C@H](C)O[C@@H](C)C2)c1
",1.2422,0.63144278218,3.1342677450042213
"C[C@H]1C[C@@H](NC(=O)N(C)CC2CC2)CC[NH+]1Cc1ccccc1
",1.6738,0.8587949941040001,4.2490990509072235
"Cc1ccccc1C(=O)NCC(=O)N[C@@H](C)c1cc2ccccc2o1
",3.3484199999999995,0.7364892142199999,2.395574458775309
"CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)C2=O
",4.7109,0.471391084756,3.8191310119759847
"COc1ccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])cc1
",2.9776,0.5051843442539999,2.2690696415452845
"CC[NH+]1CCc2c(cccc2-n2nnc(C(=O)NC3CC3)c2C)C1
",0.42882,0.8745011619449999,3.933421847760055
"O=C(NC(=S)Nc1ccc(I)cn1)c1cccc(F)c1
",2.9521,0.5949133939,2.1642122239628647
"CCC([NH3+])(CC)C(=O)N1CCO[C@H](c2ccccc2)C1
",1.3872,0.913430116131,3.4019911190580485
"COc1ccc2c(c1)OC[C@@H](CNC(=O)N1CCCCC1)C2
",2.4418,0.932660743587,2.6553771492599623
"COC[C@@H]([NH2+]C[C@@]1(O)CCOC1)C(C)C
",-0.6278,0.6505488036429999,4.765433467740335
"CCSCC[C@@H](C)[NH+](C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1
",2.14784,0.762166406157,4.361466632952444
"CNC(=O)c1cccc(NCc2cc(=O)oc3ccc4ccccc4c23)c1
",3.9179,0.41416438715,2.144461464796601
"N#C[C@H]1c2ccccc2C(=O)N1C1CC1
",1.86948,0.695428977893,2.9917120138991
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)CC(N)=O
",-0.103,0.813089182148,4.4800991350323525
"Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CCn3cnc4c(C)cccc4c3=O)c2)c1
",4.36384,0.358123959287,2.238398985866251
"CCC(C)(C)C(=O)Nc1nc(C)cc(C)n1
",2.46814,0.852062237313,2.3064407830406393
"Cc1nc2cc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc2o1
",4.14342,0.562415473239,2.3209419537408547
"O=C1NC(=O)[C@]2(Cc3ccccc3N3CCC[C@@H]32)C(=O)N1Cc1ccccc1
",2.4765,0.818398475174,3.5406357716895887
"COC(=O)C[C@H](NC(=O)[C@H]1CC[C@H](C[NH3+])O1)c1cccs1
",0.258,0.75451497913,3.991662278568148
"Nc1ccc(SCc2cc(=O)c(O)co2)cc1F
",2.359,0.659713296472,2.62600434906884
"COc1cc([C@@H]2CC(O)=Nc3c(C(=O)[O-])cn(-c4ccc(Cl)cc4)c32)cc(OC)c1O
",3.3406,0.615313480344,3.6205919265790016
"N#CCCN(C(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-])C1CC1
",0.77288,0.769525408187,3.6457948007071392
"C#CCOC(=O)CCc1c(C)nc(SC)nc1C
",1.92434,0.35393145668700005,2.6693143270908166
"C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCc2ccccc21
",2.9958,0.658141906329,2.613569536759518
"COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3N=NC4=C3CCC4)CC2)N(C)C(=O)c2cccnc2)c1
",4.2845,0.5592283825,3.7850232254656753
"Cc1ccc2c(c1)CCCN2C(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1
",4.75632,0.685138859985,2.9887504409065446
"O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",3.2165,0.847082014331,4.125212069963194
"CCOc1ccccc1NC(=O)CNc1c(C)cc(C)cc1C
",4.06116,0.814402476147,1.878248667204604
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1nc(Cl)ccc1Cl
",3.7701,0.497453166529,2.6118893566440207
"CC1CCC(C#N)([C@@]2(O)CCCC[C@@H]2C(C)(C)C)CC1
",4.6738800000000005,0.7228226758130001,3.9455811224391764
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1
",2.8494,0.620534895348,2.338330761997309
"NC(=O)c1cccc(C(=O)NCc2cc(Br)cs2)c1
",2.5395,0.896937578376,2.003950540041208
"CC[C@@H](CC[NH3+])CNC(=O)Nc1ccc(F)cc1
",1.6054,0.715116894569,3.0267701892189667
"COc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nnc2-c2ccc([N+](=O)[O-])cc2)cc1
",4.3442,0.277008099036,2.7317614649263167
"O=C(CCCNC(=O)[C@@H]1COc2ccccc2O1)Nc1nc2ccccc2s1
",2.9712,0.618340338904,2.634821122148626
"Cc1nc(-c2cccc(CNC(=O)[C@H]3CC[NH+](CC(C)C)C3)c2)n[nH]1
",0.95712,0.742489063114,4.1195079680636715
"Cc1cc(C)c(CNC(=O)c2cc(C(N)=O)cs2)c(=O)[nH]1
",1.08214,0.7972527412520001,2.531135118407878
"O=C(Cc1ccsc1)N1CC[C@@H](Nc2ncnc3c2CCC3)C1
",2.2823,0.937139916734,3.031054156110387
"N#C[C@H](C(=O)c1csc(-c2cccs2)n1)c1ccccn1
",3.75668,0.667961046544,3.077221092360356
"C[C@@H]([NH2+]CCCc1nc2ccccc2n1C)c1cc(F)cc(F)c1
",3.1087,0.683699555072,3.4825422097510064
"CC[C@@H]1COCCN1C(=O)c1cnc([C@H]2CCCO2)s1
",2.2456,0.860206256258,3.5342698934382906
"CCS[C@H]1CC[C@@H]([NH+](C)Cc2ccc([S@](C)=O)cc2)C1
",2.1129,0.8721022144859999,4.982337724472078
"COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(OC)c1O
",4.4384,0.685580250263,2.3318720801272
"C[C@@H](Nc1ccc2c(c1)OCCO2)[C@@H]1CCC[NH+](C)C1
",1.1829,0.881500351587,4.3001399743654325
"CC[C@@H](C)[C@@](C)(O)C1(C#N)CCC(C)CC1
",3.5035800000000004,0.777460750454,4.243250432432698
"CCCn1ccc(C[NH2+]CCc2ccc(F)cc2C)c1
",2.65172,0.7476980361460001,3.3392145808165385
"Cc1ccc(C)c(OC[C@@H](O)C[NH+]2CCC[C@@H]2C[NH+]2CCCCC2)c1C
",0.46766,0.673320280831,5.346033760200507
"O=C(/C=C/C1CC1)Nc1ccc(S(=O)(=O)NC2CC2)cc1
",2.032,0.793470265352,2.204428501068776
"CCOCCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc(NC(C)=O)ccc21
",3.67612,0.5866625696609999,2.364484621333608
"Cc1cnc([C@H](NC(=O)NCCc2nnc3n2CCC3)C2CC2)s1
",1.98222,0.841956949531,3.3401439016652317
"O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1cccc(C(F)(F)F)c1
",1.1298,0.861461697149,3.6016374225136456
"CC[C@](C)([NH3+])C[NH+](CCC(C)C)C1CCCC1
",1.2706,0.681716703717,5.214937817472464
"O=C(OCCOc1ccccc1)c1ccc(-n2cnnn2)cc1
",1.8981,0.5140171856870001,1.9256558363222496
"O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC[C@H](c2ccccc2)CC1
",3.607,0.7420178091290001,2.9608612819885405
"CC(C)CNC(=O)CNS(=O)(=O)c1ccc(F)c(Cl)c1
",1.5296,0.8415533553710001,2.021325374491582
"COc1ccnc(N2CC[C@]3(CCCN(C4CCOCC4)C3=O)C2)n1
",1.4831,0.8339612196770001,3.651471708889965
"Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(-c4ccc(Cl)cc4)nc3c12
",3.73854,0.474062823142,2.580958913374795
"CC(=O)[C@@H](NC(=O)C[NH+](C)Cc1ccc(Br)o1)C(C)C
",0.7866,0.779907823821,4.301967866512712
"C[NH+](C)CCC1CCN(C(=O)N[C@@H](c2ccccc2)C2CC2)CC1
",2.0939,0.8267108152439999,3.4314600830541737
"Cc1ccc([S@](=O)CC(=O)NCc2cccc(Cl)c2)nc1
",2.46742,0.919011818695,2.872975896045139
"CC1CCC(C[C@@H]2CSc3ccccc32)(C(=O)[O-])CC1
",3.2124,0.844502057711,3.689138704367476
"O=C(NCCS(=O)(=O)c1ccccc1)N[C@H]1CC=CCC1
",1.8682,0.820661837992,2.75664438365922
"COc1cc(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)ccc1O
",3.1933,0.793643627988,2.2517887412438604
"COCC(=O)N/N=C/c1cnn(C)c1
",-0.4834,0.542319018049,2.4347397572897713
"CN(Cc1ccccc1)C(=O)c1ccc2ncnc(N3CCCCC3)c2c1
",3.8923,0.6849867942579999,2.0585064876413317
"NC(=O)c1ccc(C(=O)NN2Cc3ccccc3C2)nc1
",0.8411,0.886652319346,2.3612259281244783
"Cc1cc(C)cc(C(=O)Nc2ccnn2CC(C)C)c1
",3.40824,0.907331558313,2.154937054132695
"Cc1ccc(C/[NH+]=C(\N)[S-])cc1
",-0.5627800000000001,0.378519329226,3.6837051977714745
"C[C@H]1CC[C@H](C)[NH+]1CCN1CCN(C(=O)CCN2CCCC2=O)CC1
",-0.4012,0.7347781702830001,4.089370156579382
"CCC[C@H]1CCC(=O)N(CC2(CS)CCC2)CC1
",3.5153,0.7399466864129999,3.2981160353728125
"COc1cccc([C@H](CO)NC(=O)NCCc2ccc(F)cc2)c1
",2.4096,0.729232665714,2.3641863273980643
"CC[NH+](CC(=O)N[C@@H](CO)c1ccccc1F)C1CC1
",0.0425,0.679452029729,4.140162567660621
"CC(C)[C@H](C)NC(=O)c1ccc2c(c1)OCCCO2
",2.6222,0.9087405158600002,2.4550814774337173
"Cc1n[nH]c(C)c1CNC(=O)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1
",0.05404,0.7143631457340001,4.03253186153145
"C[C@@H](CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2)n1nnc2ccccc21
",2.5566,0.698576112177,3.605474339033141
"COc1cccc2cc(C(=O)Nc3nnc(CSc4ccccc4)o3)oc12
",4.369,0.475047919837,2.3654476755673297
"C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O
",3.5224,0.384470176626,2.9547746774240817
"CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3oc(C)nc3c2)c1C
",3.51016,0.691699660875,2.3089943799893504
"CCN(C[C@H]1CCOC1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",2.661,0.786356027458,3.1532992965389215
"C=CCNc1ccc(C(=O)N2CCC[C@H](COC)C2)cn1
",2.1781,0.818164880799,2.801930537505374
"C[C@@H](CC1CC1)N1CCC[NH+]2CCCC[C@@H]2C1
",1.3181,0.786450917676,4.9944187205395565
"CCC(=O)N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl
",0.9513,0.595439385324,4.5092565465694525
"CC[NH+]1CCc2c(cccc2NCc2ncc(-c3ccccc3)s2)C1
",3.3831,0.724247652504,3.7582241615658565
"C[NH2+]C[C@@H](C)[C@@H](C)N(C)[C@@H](C)c1ccc(Cl)cc1
",2.5506,0.8398097169869999,4.158792721676786
"Fc1cc(Br)cc(C[NH2+]C[C@H](Cl)C2CC2)c1
",2.669,0.8024476828020001,4.134758888925033
"CCC1=NN2C(=O)C=C(COc3ccc(/C=C(\C#N)C4[NH+]=c5ccccc5=[NH+]4)cc3)N[C@H]2S1
",-1.5177200000000002,0.483478671659,4.91244507785594
"Cc1cccnc1CNC(=O)C(=O)Nc1ccccc1S[C@@H](C)CC#N
",3.0392,0.596776920886,2.9667222337233774
"OC[C@H]1CCCC[NH+]1C[C@@H](O)COc1cc(Cl)ccc1Cl
",1.1628,0.740603131745,4.4731751859996995
"CCCCN(C(=O)c1ccc2nc(C)c(C)nc2c1)[C@H](C)CC
",4.28744,0.766239984726,2.68511537136572
"COc1ccc([C@@H]2CCN(C(=O)CSc3ccc(F)cc3)C2)cc1
",3.9425,0.7427775072339999,2.366923834775598
"CCOCCN(C)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
",1.166,0.591556873836,2.6218433511830384
"COc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1
",4.39312,0.509785218428,2.9016698514448334
"CC[NH+](CC)Cc1cccc(NC(=O)c2ccc(I)cc2)c1
",2.9682,0.700472392922,2.9283501561942007
"Cc1ccc2c(CN[C@@H](C3CCCC3)C(F)(F)F)cc(=O)oc2c1
",4.312119999999998,0.8091453590800001,3.0575186533249923
"CN(C)c1cccc(C(=O)NNC(=O)NCc2cccs2)c1
",1.9583,0.758767850499,2.1254295606607005
"N#C/C(=C/c1ccc2ncccc2c1)c1nnc(N2CCOCC2)n1-c1ccccc1
",3.71628,0.465524981198,2.6004816300238023
"COc1ccc(NC(=O)C[C@H](C)[NH2+][C@H]2CCCC[C@H]2C)cc1
",2.5544,0.846736757888,3.741222551134655
"Oc1cccc(N2CCN(c3ncnc4ccc(F)cc34)CC2)c1
",2.8011,0.780496806955,2.117229067726281
"CC1(C)CCC(C[NH3+])(O[C@H]2CCO[C@]3(CCSC3)C2)CC1
",2.6386,0.867941227545,5.1692415055787535
"COC(=O)[C@H](NC(=O)Nc1ccc(C)cc1C)C(C)C
",2.6225400000000003,0.8293186406640001,2.2829076906939605
"Cc1cccc(C(=O)NCC#CCOc2cccc(Br)c2)c1
",3.56972,0.828388972077,2.176699181362581
"CCS(=O)(=O)N1CCC[C@H](c2cc(Oc3ccc(N(C)C)cc3)cc(C)[nH+]2)C1
",3.19652,0.7306851775390001,3.6278467102565766
"O=C(COc1ccc(F)cc1Cl)N[C@@H](CN1CCOCC1)c1ccccc1
",3.0476,0.7775201429909999,2.483455068260339
"CC[C@@H](C)Cc1c(C)sc2nc(CNc3ccccc3)[nH]c(=O)c12
",4.49372,0.6639159018399999,2.838034291198971
"C[C@@H](Sc1nncn1C)C(=O)N(C)c1ccccc1
",1.9587,0.805479255014,2.6776649317152845
"COC(=O)[C@H](C)NC(=O)CCc1ccc(F)cc1
",1.436,0.8159286083339999,2.1590996586067206
"CCOc1cc(N[C@H]2CCCCC2(C)C)ncn1
",3.256,0.8749289836599999,3.11278456025969
"C[C@@H](Oc1cccc(C=O)c1)C(=O)N[C@H](C)c1nc(-c2ccccc2)cs1
",4.2673,0.596465288396,2.921850096744567
"COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5C(F)(F)F)n4ccn3n2)cc1
",4.8022,0.323773025943,2.5855663704816347
"O=C(Nc1ccccc1O)c1ccc(-n2cccn2)cc1
",2.8302,0.719400996124,1.8181329016427623
"Cc1[nH+]c(C2CCN(C(=O)C[C@@H]3C=CCC3)CC2)nc2c1CCCN2Cc1ccccn1
",3.61422,0.6600346175039999,3.9072404270632495
"N#C[C@H](c1ccccc1)c1ccc(N(CCO)CCO)cc1
",2.13308,0.824180209142,2.7274352193149074
"O=C(NC[C@H]1COc2ccccc2O1)c1cc(-c2ccco2)nn1-c1ccccc1
",3.7021,0.536341499191,2.7967752021882344
"Cn1cnc(CCNCc2ccc([N+](=O)[O-])cc2)n1
",1.0556,0.483516992925,2.407179712755287
"COc1cccc(CNC(=O)N2CCC3(CC2)Nc2cc(C)ccc2-n2cccc23)c1
",4.420719999999998,0.636036489384,3.042265236060218
"Cc1nc(-c2cccc(C(=O)NC[C@H](CCO)c3ccccc3)c2)n[nH]1
",2.67612,0.6084340556710001,2.7146377911522506
"CCN(CC)C(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1
",4.3194,0.505571536439,2.151786462223086
"Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1C
",3.83384,0.449358010485,2.821661719042165
"C[C@H](NC(=O)Cc1ccccc1OC(F)F)c1cccc(C#N)c1
",3.5795800000000004,0.858777153749,2.550435300856565
"COc1ccccc1CN(C)S(=O)(=O)c1ccccc1Br
",3.2784,0.798031515461,1.8973613923154584
"Cc1ccc([C@@H](O)[C@]2(C[NH3+])CCC[C@H](C)C2)c(C)c1
",2.77524,0.859275178994,4.081711890096963
"COc1cc(Br)c(C(=O)Cc2ccccc2C)c(OC)c1
",4.20012,0.7292555356749999,2.098820543509092
"CC(C)(O)CCNOCc1ccccc1
",1.8688,0.558441526897,2.307841910012709
"CNC(=O)NC(=O)[C@H](C)Oc1cccc(N)c1C
",0.8001199999999999,0.703841098383,2.578530035372811
"O=C[C@H]1CCCC[NH+]1[C@@H]1CCOC2(CCCCC2)C1
",1.5046,0.775424353166,5.466523815623251
"CC[NH+](C)CC(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1
",-1.3525,0.7178661555220001,3.7992017381239616
"CC[C@H](NC(=O)CN1C[C@H](C)OC[C@@H]1C)c1ccc(Cl)cc1
",3.0165,0.895216490895,3.1610626642209345
"C[C@H]1C[C@@H](C)[C@H](C[NH+](C)C2CCC(C)(C)CC2)[C@H](O)C1
",2.513,0.815582147421,5.075789321563662
"COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1
",5.26124,0.367682784965,2.7345482135778543
"Cc1cccc(-c2noc(C[NH+](C)Cc3ncccc3C(=O)[O-])n2)c1
",0.01842,0.699828662702,3.9159328553083523
"CC(C)C[C@H]([NH2+]Cc1ccc(C(=O)N2CCCCC2)cc1)c1ccccn1
",3.5585,0.794905241849,3.2922515179644805
"Cc1csc(C[C@@H]2CCC(=O)[C@H]2C)n1
",2.60922,0.7469326862279999,3.5094721454814923
"Cc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)NCC(C)C)c2)cc1
",3.1699200000000003,0.857244878059,3.0094439928012062
"COc1ccccc1/[NH+]=c1\sc(C(C)=O)c(C)n1CCCN1CCOCC1
",1.1045200000000002,0.729202475651,3.2295163714284314
"COc1ncc(NC(=O)c2cccc(Cl)c2)cn1
",2.3909,0.923880997914,1.940869724634448
"CC[C@@H](NC(=O)NC1(CC(=O)[O-])CCC1)C(C)C
",0.7829,0.747817939172,3.5310798717066914
"C[C@H](NC(=O)[C@H]1CCC[NH+](C)C1)c1nc(-c2cccc(F)c2)no1
",0.9776,0.8873274835930001,4.153761796507469
"CC[C@H](CO)N1CC[NH+](Cc2ccccc2OC)CC1
",0.1666,0.7991674429090001,3.993839109225776
"CNc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
",2.11952,0.6812676869509999,2.2482654827803468
"COCCOc1cccc(CN2CCN(C(=O)OC)CC2)c1
",1.5958,0.753796349316,1.8899892912526892
"CCOc1ccccc1NC(=O)C(=O)NCC[NH+]1CCCCCC1
",0.5989,0.6798204076700001,3.217198690277644
"c1ccc2c(C[NH+](CC3CC[NH+](C4CCCC4)CC3)C[C@H]3CCCO3)c[nH]c2c1
",1.9693,0.65966525043,4.95844077023121
"C[C@@H]1CCC[C@@](CCOCCO)(C(=O)[O-])C1
",0.3318,0.6815693726369999,3.815073709155976
"CS(=O)(=O)Nc1cc(NC(=O)c2cc3ccccc3o2)ccc1F
",3.1957,0.7465065412999999,2.0305884871128668
"C[C@H](C(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccn1
",3.7635,0.3627861407240001,3.0515046583844954
"Cc1cc(C)nc(SCC(=O)NCC(C)(C)N2CCOCC2)n1
",1.41254,0.631338166064,2.490568859512296
"CCCc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1
",4.27984,0.793959386661,2.1871380076099283
"C[C@H]1C[C@@H]1C(=O)NCCC1CCCCC1
",2.729,0.75379774367,2.7073823286355374
"CCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=C([C@@H](C)CC(C)(C)C2)[C@@H]1c1ccccc1
",4.34596,0.742433738681,4.190490537556632
"COC(=O)c1sc(NC(=O)CCc2c(C)noc2C)nc1C1CC1
",2.9832400000000003,0.797733125976,2.539463573220786
"COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC)cc1
",2.0127,0.8130685275990001,2.118106045797976
"c1ccc(-c2cnc(CNc3nc(C4CC4)ns3)o2)cc1
",3.6826,0.756837458244,2.4985634715487954
"CCCCn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O
",2.4246,0.542574244133,2.2523605259168296
"CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OC)C(C#N)=C(N)O3)cc1
",3.70218,0.670992393568,3.069634906249666
"CC(=O)N(C)Cc1cccc(NC(=O)CCCCO)c1
",1.766,0.7522424255760001,1.9058900611257032
"CCOc1ccc(C(F)(F)F)cc1NC(=O)N(C)[C@H](C)CS(C)(=O)=O
",3.0009,0.812192027614,2.867031466859314
"Cc1nc2n(n1)C[C@H](NC(=O)c1ccnc(OC(C)(C)C)c1)CC2
",1.90362,0.935568858176,3.257421982831305
"CC(C)CNC(=O)N1CCC[C@H](C(=O)NCCSc2ccccc2)C1
",2.9725,0.572614160499,2.5692598325564564
"Cn1cc([C@H]2C[C@@H](c3ccc4c(c3)OCCO4)Nc3ncnn32)cn1
",1.9291,0.77358388303,3.8324049901128068
"CCCOc1ccc2cc(C(=O)NNC(=O)c3ccccn3)c(=O)oc2c1
",2.0516,0.5298534136,2.22495812967019
"CCC1(CC)CC[NH+]([C@H]2CCc3cc(N)ccc32)CC1
",2.7412,0.810899605544,4.363912793436303
"CCCN(C(=O)[C@@H](C)[NH+](C)Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",0.6546,0.7797137616150001,4.145789052223504
"COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccccc1
",1.8287,0.277384611664,2.257360779651785
"CCC(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1
",3.21232,0.909420681275,2.4240569142081583
"CCC[C@H]1CN(C(=O)N[C@H](c2ccccn2)C(C)C)CCO1
",2.9892,0.900391465115,3.198647575880484
"COc1ccc(OC)c(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c1
",2.5322,0.845200520001,3.831439961113497
"CC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1
",3.16688,0.848254207174,2.279205584277808
"Fc1ccc(OCCN2CCn3c(nnc3-c3ccccc3)C2)cc1
",2.9788,0.710189765195,2.078460799586205
"CC[C@H](C)NC(=O)CN1CC2(CC[NH+](Cc3ccccc3)CC2)Oc2ccccc2C1=O
",2.0536,0.7320501822840001,4.233318887579136
"CC[C@H](NC(=O)c1cc(Br)c[nH]1)c1cccc([N+](=O)[O-])c1
",3.5665,0.621526263978,2.7655925799456917
"Cc1nc(-c2ccc(C3CC3)cc2)sc1C(=O)[O-]
",2.35942,0.84958729589,2.4921646567611457
"Cc1cccc(NC(=O)C(=O)N2C[C@H](C)O[C@@H](C)C2)c1
",1.56932,0.799263246654,2.8146954347934865
"O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1ccccc1Br
",3.7885,0.662087565933,2.9860107308611905
"O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(OCc2ccccc2)no1
",1.1705,0.890900519344,2.79221627046662
"C[C@H](NC(=O)N[C@H]1[C@H]2CCO[C@@H]2C12CCCC2)c1ccc(Cl)s1
",4.1094,0.825399011578,4.57289291982698
"Cc1cccc2nc(NCC[NH+]3CCCC3)nn12
",0.12832000000000002,0.827044407173,4.026812523234295
"CC[C@@H](C)NC(=O)COc1ncnc2sc3c(c12)CC[C@H](C)C3
",3.1096,0.901288340294,3.165943877141886
"Cc1cc(NC[C@H](C)C[C@@H](C)O)nc(-c2ccccn2)n1
",2.6659200000000003,0.850685306478,3.1944785259240622
"O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc2c(c1)OCO2
",4.0733,0.695377630472,2.1621217971559687
"Cn1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cn1
",2.2117,0.7270349841570001,2.9136175790353285
"COC(=O)[C@H](C[NH3+])c1ccc(C)cc1
",0.49352,0.7264525179469999,3.062508352967772
"COC[C@@H](O)CNC(=O)c1nnn[n-]1
",-2.4341,0.574382206039,4.393433360753509
"C[C@@H](Cn1cc[nH+]c1)NCc1ccc([N+](=O)[O-])c(F)c1
",1.5278,0.649414958249,3.9076848003767313
"CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1
",4.7502,0.371592007133,3.147818605523339
"CN(C(=O)CSc1ccc(F)cc1F)[C@H]1CCc2ccccc21
",4.2028,0.750694790548,2.688155033242305
"CCNC(=O)c1ccc(-c2nc(C[S@@](=O)c3ccc(C)cc3)c(C)o2)cc1
",4.0159400000000005,0.674019746331,2.7645249841743844
"Cc1noc(-c2ccc(CCl)cc2)c1C(=O)[O-]
",1.75232,0.7845410452600001,2.7066086440336825
"Cc1nnc(N[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2)s1
",3.52882,0.881316233523,2.7707085781589256
"C[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc3ccccc23)nn1
",3.4942,0.720078865571,2.609277594767235
"C[C@H](NC(=O)Cc1ccc(NC(=O)C2CC2)cc1)c1nnc2ccccn12
",2.4977,0.703439583248,2.5919838779122277
"[NH3+]C[C@H]1CCC[C@@H]1CNc1ccc2nnnn2n1
",-0.4106,0.795237875905,4.114759804805496
"C/C(Cc1ccccc1)=N\NC(=O)COc1ccc(Cl)cc1
",3.4536,0.641277180532,1.8643936868570885
"CCN(C[C@H]1CCCO1)C(=O)N[C@@H]1CCc2c(O)cccc21
",2.59,0.8962213344040001,3.170858281304092
"Cc1ccc2ncc(C(=O)Nc3cccn(C)c3=O)n2c1
",1.59372,0.782704713755,2.3969646113057035
"Cn1cc(/C=C2/SC([O-])=N/C2=N\c2cccc(C(F)(F)F)c2)cn1
",2.9731,0.827283577931,3.3634874538178017
"CC(C)(O)CC[NH+](Cc1cccc(F)c1)C1CC1
",1.534,0.7957755089849999,4.060826503190707
"CC[C@H](C)NC(=O)c1ccc(C(=O)N[C@H](C)CC)c([N+](=O)[O-])c1
",2.6514,0.592980174899,2.707847386696645
"O=C(COc1ccc(Cl)cc1)N1CCC1
",1.9511,0.7915681870819999,1.506627624298421
"CC(=O)Nc1ccc(C)cc1NC(=O)[C@H]1Cc2cc(C)c(C)cc2O1
",3.51246,0.8792265728730001,2.6728526348551984
"COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)c1
",4.16782,0.639716636057,2.4696075791447747
"Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCC1
",1.81974,0.527415049203,2.480734062881286
"Cc1cccc2[nH+]c(CNC(=O)NC(CO)CO)cn12
",-0.78578,0.6035768883,3.699362498688141
"CCCc1ccc(NC(=O)CSc2nncc3ccccc23)cc1
",4.3131,0.6527268383829999,2.0554534633306787
"C[NH+](C)CCN(C(=O)c1c(F)cc(OC(F)F)cc1F)C1CCCC1
",2.0955,0.7562297149680001,3.362624539344063
"COC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1F
",2.2965,0.833206404567,2.5535578867436968
"COc1ccc([C@H](C)NC(=O)Nc2ccnn2C(C)C)cc1F
",3.4944,0.866014513143,2.678886799937148
"CC(=O)N1CCc2nc([C@H]3CCCN3C(=O)c3ccnc(N(C)C)c3)ncc2C1
",1.8195,0.7952296709059999,3.2152996997576584
"Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1
",-0.2831,0.7308124551880001,2.912068731068791
"CC(C)(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O
",2.8685,0.928192396085,2.0805331795672397
"CNc1cc[nH+]c(N(C)Cc2ccc(C[NH+](C)C)cc2)n1
",0.2183,0.8185281584749999,4.220721325777672
"COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccc([N+](=O)[O-])cc1
",4.2919,0.348584393248,2.246184058541329
"NC(=O)NCCc1ccc(Cl)cc1
",1.5508,0.7680237603560001,1.5761782115472869
"CCOc1c(Br)cc(Cl)cc1NC(=O)c1cc[nH]n1
",3.4766,0.872594657394,2.6897400901137765
"C[C@@H](C(=O)NCC(=O)Nc1ccc(-n2cccn2)cc1)c1cccs1
",2.7922,0.710212390174,2.6960139224806166
"C[C@@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1cc(Cl)ccc1Cl
",4.7557,0.611111298575,2.692792209751006
"CNC(=O)c1cc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@H]2C)ccc1F
",0.4686,0.7506929552420001,4.410215754095097
"O=C1CCCC2=C1[C@@H](c1cccc(O)c1)n1nc(SCc3cccc4ccccc34)nc1N2
",5.4512,0.387225134018,3.3118410235339737
"COC(=O)c1cc(S(=O)(=O)NC[C@H]2CN(C3CC3)CCO2)ccc1Br
",1.3772,0.6901874518469999,2.8601228689689115
"C[C@@]1(c2ccc(Cl)cc2)C[NH+]=C(N)N1C1CC1
",0.4285,0.8165856551590001,3.896709423627346
"C[C@@H](O)CN(C[C@@H](C)O)c1ccccc1
",1.2546,0.775880623159,2.8309839367834866
"CCc1c(C(=O)N2CCN(c3ccccc3)CC2)[nH]c(C)c1C(C)=O
",3.05052,0.8612339133370001,2.1566718955173023
"O=C(Cn1cccc(C(F)(F)F)c1=O)OC[C@@H]1CC=CCC1
",2.7666,0.63035249273,3.0924213839699237
"Cc1cc(C(=O)NCCCCC#N)sc1Br
",3.2427,0.835269715723,2.5037379858378426
"O=S1(=O)CCc2nc3ccccc3c(-c3ccccc3)c2C1
",3.3727,0.6788733933869999,2.3318461937252177
"O=C([O-])CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1
",-0.2075,0.793164701366,2.6740330671489256
"O[C@@H]1CCC2CC[C@@H](O)CC2C1
",1.3084,0.581645144111,3.2386791358160583
"C[C@H]1CC(C(=O)NNC(=S)Nc2ccc(F)cc2)C[C@H](C)O1
",2.3469,0.576022178222,3.059950264730501
"Brc1ccc(-c2nc(-c3ccc4c(c3)nnn4C3CCCC3)no2)o1
",4.6189,0.477123444963,2.6331919846173903
"CCOC(=O)COc1cccc(NC(=O)c2ccc(I)cc2)c1
",3.4854,0.556272778497,1.8040706605477967
"Cc1ccc2sc(NCc3cccnc3)nc2c1C
",3.92024,0.7566519319239999,2.137054258209833
"COCCn1nc(C)c(NC(=O)N[C@@H](C)c2cccc(C#N)c2)c1C
",2.90072,0.83784415499,2.772251965958878
"Cc1cccc(C)c1NC(=O)C[NH+](C)[C@H](C)C(=O)NC[C@@H]1CCCO1
",0.44034,0.6836826775470001,3.950205872998637
"COC(=O)c1n[nH]c2cc(O)ccc12
",1.0551,0.6710920009739999,2.2081172720826707
"CC[C@@H](COC)NC(=O)c1cccc(C(F)(F)F)c1F
",2.9993,0.838779824103,2.7105239461366306
"O=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccco2)c1)N1CCOCC1
",3.5279,0.615965720111,2.212900780989939
"C[C@H]1CCCN(C(=O)NC[C@@H](c2ccc(F)cc2)[NH+](C)C)C1
",1.4528,0.8765848954880001,3.7368751071012447
"C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C)cc1
",3.83262,0.664017877169,2.677961891061331
"CCOc1cc(CNC(=O)CC)ccc1OC(F)F
",2.7129,0.8266823097050001,1.944805156542268
"COc1ccc(CNC(=O)N2CCN(Cc3ccccc3OC)CC2)cn1
",2.1262,0.846943325791,2.0420354292936427
"COc1ccc(CN(C(=O)c2cc(Br)ccc2F)C2CC2)c(OC)c1
",4.4102,0.680662718375,2.1064592629324945
"C[C@H]1CN(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])C[C@H](C)O1
",0.504,0.767860364338,3.835198904950477
"COc1cccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1
",3.1307,0.788938729073,1.8813245845847641
"Cc1ccc(C(C)C)cc1OCn1cc(N)cn1
",2.93362,0.8925740562090001,2.315833887530376
"CCC[C@@H](CBr)CN1CCO[C@H](C#N)C1
",2.02198,0.723692751779,3.901237273690482
"COc1ccc(C(=O)N[C@@H](C)c2ccc(C)o2)cc1[N+](=O)[O-]
",2.99582,0.6695483047640001,2.5088056588753456
"CNC(=O)COc1ccccc1C[NH2+]C
",-0.4954,0.7140095087980001,2.9134858660566643
"N#Cc1ccc(OC(=O)c2ccncc2F)cc1
",2.31158,0.599340940974,2.045717688435353
"COc1ccccc1OCC(=O)NCC1(c2c(F)cccc2Cl)CCOCC1
",3.7311,0.737702427044,2.3355446600472782
"COc1ccccc1OCCN(C)C(=O)[C@@H](C)n1cccn1
",1.9901,0.788818151653,2.6309495050291907
"CSCC[C@@H](C(=O)N1CCN(c2nccs2)CC1)N1C(=O)c2ccccc2C1=O
",2.2096,0.6563397879680001,2.947833794108796
"Cn1ccc(CNC(=O)Nc2cc(F)ccc2OC[C@@H]2CCCO2)c1
",3.0437,0.8345681593109999,2.797683153249848
"COc1ccc2c(cnn2CCC(=O)NCc2cccc(Cl)c2)c1
",3.4048,0.730967114846,2.0164301284047337
"CCc1noc(-c2ccc(CCNC(=O)Cc3ccc(Cl)cc3)cc2)n1
",3.8538,0.664577143604,2.0104547202328917
"Cc1nn(C)c(C)c1OC(=O)Cc1nc(-c2cccs2)oc1C
",3.20996,0.676209116247,2.665467417204603
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@H](c1cccs1)C1CC1
",1.5858,0.8354822856309999,4.333097602856502
"C[NH+](C)CCn1cnc2c(c1=[NH2+])[C@@H](c1ccccc1)c1ccc(O)cc1O2
",-0.3211,0.480971535961,4.1535387230670695
"CCCOCCO[C@H]1CCCC(C)(C)[C@H]1[NH3+]
",1.6188,0.7108951984090001,3.973124408456675
"C[C@@]1(C(=O)NC2CCC(O)CC2)CCCO1
",0.9752,0.749518337172,3.1329684693446147
"O=C(/C=C/c1c(Cl)nc2ccccn12)NC1=NCCS1
",2.2199,0.867876823474,2.899508898839713
"C[C@@H](SC1=NC=NC2=NC=N[C@H]21)C(=O)NCc1ccc2c(c1)OCO2
",1.4026,0.88997225455,3.911464016684162
"O=C(Nc1ccc(Br)cn1)c1cccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1
",5.283,0.515350385216,3.005596302059113
"Cc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
",3.75302,0.797752105608,1.9218192816760773
"CCc1ccc(-c2[nH+]ccn2[C@H]2CCCN(c3ncccn3)C2)cc1
",3.1631,0.725863474238,3.5854690680107617
"C=CCNC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
",3.6911,0.412284956929,2.0839666501438643
"O=C(CCl)N1CCCC2(CCCCC2)C1
",2.7981,0.629635779015,2.906406136056013
"CCCn1cc[nH+]c1C[C@@H]([NH2+]CC)c1ccc(Br)cc1
",2.3418,0.805458122217,4.6616779756225375
"COC(=O)c1sc(N(C)[C@H](C)[C@H]2Cc3ccccc3O2)nc1Cl
",3.4115,0.773190256576,3.5197115102779817
"C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)N2CC[S@@](=O)C(C)(C)C2)c1
",2.2642,0.913015750104,3.6528285316275517
"COC(=O)Nc1nc(CC(=O)Nc2ccccc2C)cs1
",2.81102,0.903995749438,1.9445028120879704
"Cc1cc(C)nc(SCC(=O)N[C@H]2CC3(CCOCC3)Oc3ccccc32)n1
",3.37474,0.615594090703,3.5173282164159114
"C1CC[NH+]2CCCN([C@@H]3CC[NH+]4CCC[C@H]34)C[C@@H]2C1
",-1.0509,0.648330718957,6.496910188994987
"COC[C@H](C)[NH2+]C1CCC(NC(=O)OC(C)(C)C)CC1
",1.4206,0.8118969293080001,3.814036815028744
"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCOCC3)c3ccccc32)c(C)c1
",2.4003400000000004,0.789199655864,2.8428415384068138
"C[C@H](CC#N)N(C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",2.68848,0.92402511498,2.591016641970114
"O=c1[nH]nc2c3cc(F)ccc3n(Cc3ccccc3F)cc1-2
",3.1559,0.609483367279,2.3291299827640426
"CCC[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1
",4.17208,0.8813329652509999,2.8202253613757104
"Cc1cncc(C(=O)O[C@H](C)C(=O)N[C@H](C)c2ccccc2C)c1
",3.12114,0.8460738584720001,2.789638457378082
"C=CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccc(C(=O)[O-])cc1
",2.2351,0.601349668467,2.9356870778212496
"Cc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)n1
",2.8073200000000003,0.686094446635,1.9786848409604156
"Nc1cccc(CS(=O)(=O)Nc2c(F)cccc2F)c1
",2.4889,0.8509606259360001,2.1267714597271024
"O=C(CC[NH+]1CCC[C@@H]1c1ccc[nH]1)N1CCc2sccc2C1
",1.771,0.887726571358,4.5415189763413295
"C[C@@H]1C[C@H]([NH3+])CN(C(=O)Nc2ccc(C#N)cc2)C1
",1.04248,0.800343472719,3.4991608114527573
"COCc1cccc(CNC(=O)C(=O)Nc2ccc(OC)c(C)c2)c1
",2.40492,0.790753611697,1.9214455218909272
"C[C@H]1c2ccsc2CCN1CC(=O)Nc1nccs1
",2.7624,0.940922304579,2.879891594863457
"Nc1nc(-c2cccs2)c(CC(=O)[O-])s1
",0.7462,0.871144670542,3.0867869649577617
"COc1ccccc1S(=O)(=O)NCCc1c[nH]c2ccccc12
",2.6975,0.7266216601800001,1.927056556190616
"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H]1NC(C2=C[C@@H]3N=CC=C3C=C2)=NO1
",-1.8076,0.602937448731,5.326846056758284
"Cc1nc(CNC(=O)CCN2C(=O)CCc3cc(F)ccc32)c(C)s1
",2.8847400000000003,0.8836201877169999,2.5200068405722487
"CCCOc1ccc(C(=O)OC)cc1Br
",3.0245,0.782262975753,1.6972348073592638
"CC[C@H](C)N(C)C(=O)N[C@@H](C)CCCO
",1.5873,0.714417167265,3.1083649152796635
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
",5.05842,0.429237707256,2.529191976572209
"C[C@H](CCNC(=O)Nc1ccc(Oc2cccnc2)nc1)[S@](C)=O
",2.5475,0.800415406844,3.33974368156566
"CCN(C[C@H](C)C#N)C(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1
",2.4942,0.805295903388,3.1899181776578027
"Cc1ccc([C@](C)(O)Cc2ccccn2)cc1F
",2.97932,0.8924667037590001,2.613567727680504
"CN(C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2ccccc2)C1
",4.4464,0.770841247031,2.4576769228698474
"CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(F)cc1
",2.3232,0.8374765447560001,2.058123994958168
"O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1
",5.6396,0.498126019678,2.6602052815427206
"C=CCNC(=S)NC(=O)c1cccc(OC(C)C)c1
",2.2641,0.64195501335,2.147781783761204
"CCOC(=O)[C@H](C)[NH2+]Cc1cc(C)c(F)c(C)c1
",1.45754,0.8164275439659999,3.7815415738343514
"COc1cc(C[NH+](C[C@@H](C)O)C2CCCCC2)cc([N+](=O)[O-])c1O
",1.4074,0.520741387534,4.253048946888572
"CCOC[C@@H]1CCN(C(=O)NCCc2cc(Cl)cc(Cl)c2)C1
",3.6039,0.834300276029,2.6888643933666625
"C[C@@H]1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)C[C@@H]1O
",1.7188,0.877166449118,3.419690293070138
"CCc1noc(CC)c1CNC(=O)NCc1ccc(OC)c(C)c1
",3.1158200000000003,0.8065533736630001,2.463208464150753
"Cc1ccc(C)c2c(C)c(C(=O)O[C@H](C)C(=O)Nc3cccnc3Cl)oc12
",4.59046,0.500368626628,2.8555298643582105
"O=C(N[C@@H](C(=O)NC1CCCC1)c1ccccc1)OCc1ccccc1
",3.7129,0.809245447627,2.31050179115225
"COc1cccc(C[NH+](C)[C@@H](C)[C@@H](C)S(C)(=O)=O)c1O
",0.2371,0.808879592754,4.327071937230155
"Cc1ccc(C)c(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
",5.03134,0.615690485195,2.070656100690272
"O=C(c1nnc2ccccc2c1[O-])N1CCCC[C@@H]1CCc1ccccc1
",3.3309,0.702555879137,2.9654535702452094
"O=C(c1cn(C[C@H]2CCC[NH2+]C2)nn1)N1CCC2(CCc3ccccc32)CC1
",1.3717,0.883979054429,4.270995336177007
"CNc1snc(C)c1C(=O)N[C@H](C)C[NH+]1C[C@@H](C)C[C@H](C)C1
",1.17232,0.771167598248,4.859028729794705
"O=C(C1CCCC1)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCCC1
",4.1062,0.527856449776,2.3915254933806125
"Cc1ncn(C[C@H](C)[NH2+]C[C@@H](O)C[NH+](C)C)c1C
",-2.04276,0.558887873011,5.41762274021914
"[NH3+]C[C@@H]1CCCC[C@H]1OCc1ccco1
",1.5969,0.8274559695929999,3.7447940169472256
"O=[N+]([O-])c1cc(-c2ccncn2)c([N+](=O)[O-])s1
",2.0215,0.612576271777,3.0534459599092965
"COc1cc(CNCc2ccc(Cl)s2)ccn1
",3.0949,0.8935830123819999,2.2126489994229743
"CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1
",4.396,0.769298942816,1.6140576003629368
"C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1CC(=O)N(C)C1
",0.1005,0.670481099584,3.516890114983622
"C[NH+](C)CCNC(=O)CSCc1cccc(Cl)c1
",0.8339,0.79140114549,3.0786351182996072
"COC(=O)c1ccccc1NC(=O)Nc1ccccc1C(=O)OC
",2.9038,0.834728794359,1.7255556512919714
"CCN(CC)S(=O)(=O)CC(=O)N(C)Cc1cccc(C#N)c1
",1.18828,0.7638376787710001,2.4539588200289995
"C[C@@H]1C[C@@H](C)CN(C(=O)COc2cc(=O)n(C)c3ccccc23)C1
",2.4218,0.869357500671,2.9367205573676447
"CCOc1ccccc1-c1nn(CN2CCSCC2)c(=S)o1
",3.27759,0.7671646532459999,2.5804452321867557
"COC(=O)C[C@@H](NC(=O)c1cccc2ncccc12)C1CC1
",2.3063,0.8614295109119999,2.578168859867901
"CCSCc1ccnc([N-]S(=O)(=O)c2c(F)cccc2F)c1
",4.007,0.7668399860580001,3.3655281491161397
"COc1cc(C)c(NC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)cc1OC
",3.1501200000000003,0.745065866536,2.420287998444301
"CCC1=C(C)C(N2CCOCC2)=[NH+]P(N2CCOCC2)(N2CCOCC2)=N1
",0.1059,0.699282937466,3.9337717262002414
"Cc1cc(C)n([C@H](C)C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)n1
",2.8445400000000003,0.933059721884,3.272528957309792
"CCN(CC)C(=O)c1ccc(NCC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
",3.7617,0.8039318611859999,2.8951054413999118
"COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Cl)cc32)c(OC)c1
",2.7699,0.795226143258,2.7508064810090445
"COc1cccc(OCC(=O)N[C@H](C)c2ccccc2Cl)c1
",3.6048,0.8622204645550001,2.148053723391476
"CC[C@H](c1ccccc1)n1c(N)nc2cccnc21
",3.0129,0.7708800213429999,2.6862493571012207
"C[NH+]1CC[C@@](O)(C2(C[NH3+])CCC(C)(C)CC2)C1
",-0.5356,0.622815150486,5.653478620148048
"CC[NH+](CC)CCn1cc(NC(=O)c2ccc(F)cc2Cl)cn1
",1.8526,0.813935952297,3.1990787152815248
"Cc1ccc(C2=CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1
",2.04542,0.842014911089,2.846112036046563
"[NH3+]C[C@@H]1CCCC[C@H]1n1cc[nH+]c1
",0.2754,0.697026395153,5.5768088557340265
"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCC1(O)CCC(C(C)(C)C)CC1
",3.0478,0.846967814583,3.067742754171101
"C[C@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
",1.0295,0.8748780464329999,3.1547636081800787
"CCc1ccccc1NC(=O)[C@H]1C[C@H]1C
",2.8435,0.7980093136699999,2.424896507139959
"CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1OCC
",3.1010000000000004,0.607060984898,2.1748332825892187
"O=C(Cc1ccc(-n2cccc2)cc1)Nc1cnn(C[C@@H]2CCCO2)c1
",3.034,0.735003125249,2.7877121807626413
"CCCn1nc(C)cc1NC(=O)Nc1ccccc1Cl
",3.89892,0.868162613098,2.032399311874954
"CO[C@H](C)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
",1.2224,0.751389308344,2.9094540162120683
"O=C(c1cc2ccncc2cn1)N1CCc2ccccc21
",2.8327,0.6810008746189999,2.2641860521939563
"CC1CC(=O)N(CC(=O)NCc2cc(F)cc(F)c2)C(=O)C1
",1.3661,0.863381506847,2.2820702802636803
"Cc1ccc(C)c(NC(=O)NCc2cccn2Cc2ccccc2)c1
",4.47494,0.679724489725,1.9406358515612572
"Cc1ccc(NS(=O)(=O)CCNC(=O)c2ccccc2C)cc1F
",2.61424,0.838338928476,1.9683139228711382
"C[C@H](CNC(=O)CC1(O)CCCC1)c1ccc(F)c(F)c1
",2.8797,0.870840444127,2.8718976197334904
"CCN(C(=O)CCc1cccc([N+](=O)[O-])c1)[C@H](C)C(C)C
",3.4204,0.5594421167970001,2.6607612517910884
"C#CCOc1ccccc1C[NH+]1CCC[C@@H](c2ncc[nH]2)C1
",1.3842,0.827509241996,4.485452905141793
"COC(=O)[C@@H]1CN(C(=O)c2cn(C)nc2-c2ccccc2)CCO1
",1.1011,0.79895383308,2.75839650839354
"Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\[O-])CC1CCC1
",2.9302200000000003,0.626322012874,2.9059904659400733
"C=CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1
",3.1559,0.485040167884,3.3822994047758463
"N#Cc1ccc(C[NH+]2CCCCC[C@@H]2C[C@@H](O)c2ccco2)o1
",2.19548,0.889401588319,4.867110093917028
"COc1ccc([C@H]2NC([S-])=NC3=C2[NH+]2CCC3CC2)cc1
",0.7625,0.805603341099,5.4474691852761055
"CC(C)[C@@H]1OCC[C@H]1CNC(=O)c1ncccc1OCC(F)(F)F
",2.8136,0.854820081163,3.517167828007453
"COc1ccc(NC(=O)CSCC(=O)Nc2ccc(Br)cc2F)cc1
",3.9072,0.680272972613,1.872691236176644
"COc1ccc(C#N)cc1CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O
",3.01018,0.791529675066,2.69707964004483
"Cc1c([C@H](C)NC(=O)C[C@H]2C[NH2+]CCO2)cnn1C
",-0.74198,0.78826577146,4.2845303324977495
"COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)C1(c2cccc(F)c2)CCC1
",3.3354,0.709202518314,2.3050360753673798
"C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc2ccccc2c1
",4.154,0.53862951111,2.2828492150049944
"Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
",4.02222,0.675344277455,2.2291313813654408
"C[C@H]1CCC[C@@H](NC(=O)c2ccc3c([O-])n(C)c(=S)nc3c2)[C@@H]1C
",2.93089,0.8429902610519999,3.7593655192553084
"Cc1ccc(C(=O)C[C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccccc3)CC2)cc1
",0.08702,0.7246722243420001,3.674722539250887
"CCCC(=O)N(CC[NH+]1CCOCC1)c1nc2c(CC)cccc2s1
",1.9069,0.823375969627,3.603557005407412
"COc1ccc(C)c2sc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C(C)=O)cc3)nc12
",2.3778200000000003,0.555565869501,3.3425483865210417
"COc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)ccc1OCc1ccc(Cl)cc1Cl
",4.8835,0.545353831672,2.425412605936017
"COC(=O)/C=c1\s/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)N(C)C
",2.3471,0.523606161322,2.8046704004349774
"CCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)o2)c1C
",3.93494,0.455613767707,2.3935145081159703
"CCc1nn(C)cc1C(=O)N[C@H](C)c1ccc(C)o1
",2.37492,0.919395802262,2.977828345804822
"O=C(NCc1cccnc1)[C@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1
",5.0108,0.630388016099,2.685864535715961
"O=S(=O)(c1ccccc1)N1CCO[C@@H](c2nc(Cc3cccs3)no2)C1
",2.4841,0.663613974331,2.9657291190874737
"CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1
",1.1772,0.784998648562,2.069664340793315
"Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)Nc2cccc(Cn3cccn3)c2)c1C
",3.89554,0.452848460269,2.8210979069704987
"C[C@@H](C1CC1)N(C)C(=O)NCc1cccc(Cn2cncn2)c1
",2.2663,0.891439071013,2.8345216604612404
"O=C(C[NH+]1CCc2sccc2C1)Nc1cccc(Cl)c1Cl
",2.6346,0.880544484944,3.9190105375053736
"COc1ccc(OC)c(N2C[C@H](C(=O)N(C)c3cccc(C)c3C)CC2=O)c1
",3.3365400000000003,0.781313483142,2.7245545716259763
"O=C(CC1=N[C@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1ccc(F)cc1)c1ccc(F)cc1
",4.4393,0.494833214354,3.2881562106317634
"COc1cc(N2C(=O)CCC2=O)ccc1NC(=O)Cc1ccccc1
",2.5298,0.848826915414,1.9339918645623408
"Cc1ccc2ncc(CN3CCN(c4ncnc5ccsc45)CC3)n2c1
",2.96962,0.5539188844240001,2.676457261691434
"COc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1
",4.6533,0.375556813908,2.408898715100652
"COc1c(C)cccc1C(=O)N1CCC[C@@H](c2nnc3n2CC[NH2+]CC3)C1
",0.73442,0.879110424658,3.7085521096804577
"CCc1nnc(NC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)s1
",3.0944,0.926019823445,3.0774454263618978
"O=C(NC1CC1)N1CCC(C(=O)N2CCCC2)CC1
",1.1928,0.825241745985,1.9447874050629783
"CC[C@@](C)([C@H](Cc1cc(Cl)ccc1OC)NC)[NH+](C)C
",1.7923,0.808394446146,3.9982877504024072
"CN(c1ccccc1N)[C@H]1CCO[C@]2(CCOC2)C1
",2.0431,0.8325080825740001,4.064570255244527
"O[C@H](COc1ccccc1)[C@@H]1CCOC2(CCSCC2)C1
",3.1187,0.915305745763,4.002058751236323
"COc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1
",2.2485,0.646647479068,2.135036973871145
"CN[C@@H](CSc1ccccc1Cl)c1[nH+]ccn1C
",2.5454,0.8531588478000001,4.005627999173717
"O[C@@H](C[C@H]1CCCCC[NH+]1Cc1ccc(Cl)o1)c1ccco1
",2.9772,0.879932431586,4.756704499025473
"O=C(NC(=S)Nc1nccs1)c1cc2ccccc2o1
",3.0161,0.7047241068719999,2.2445667237733997
"CC(C)n1c([C@@H]2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)nn(C)c1=O
",1.7327,0.714834509348,3.070087992440583
"CN1CCC(=O)Nc2cc(Cl)ccc21
",2.1184,0.714356388218,2.190465201076753
"COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCCCC1
",2.0063,0.8672659752240001,2.0939513560262166
"CCc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21
",3.6891,0.394349072069,3.0133229370109516
"CC[C@@H](C)[NH2+][C@H](CN=[N+]=[N-])C(=O)[O-]
",-1.2229,0.33610798174999995,5.680347007674963
"CCS[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(F)c1
",2.9447,0.829649085595,3.0751577495777536
"CCNC(=O)CNC(=O)Nc1ccc(COc2ccccc2)cc1
",2.5232,0.729835022128,1.7149712655284794
"Cc1cc(C)c(C)c(OCc2nc(C(=O)NCc3ccco3)cs2)c1
",4.17036,0.69179066661,2.2997935980401305
"Cc1ccccc1C(=O)NCC#CCOc1cccnc1
",2.20222,0.876053794163,2.234584351831918
"C=CCCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",1.7457,0.5579592306319999,2.2529845835537365
"O=C(c1csc(-c2ccnc(N3CCCC3)c2)n1)N1CCN(c2ccccc2F)CC1
",3.9068,0.599113244068,2.3270173130698524
"C[C@H]1CCC[C@]([NH3+])(c2nc(-c3cncc(Br)c3)no2)C1
",2.5414,0.910929667019,4.079920933505303
"O=C(NCCCCn1cnnc1)c1cc2ccccc2o1
",2.2345,0.7062056361229999,2.3688093772559924
"Cc1ccc(NC(=O)NCc2cnc(C)s2)c(OCC[NH+](C)C)c1
",1.60494,0.7175366920649999,3.1184332632322693
"CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccccc1
",3.5123,0.487051234154,2.3016371600472785
"COc1ccc2c(c1OC)C(=O)N1c3ccc(Br)cc3-c3nc(=O)c(C)nn3[C@@H]21
",2.91412,0.585940214917,3.371132095004686
"CC(C)c1nc(COc2c(F)cc(C(=O)[O-])cc2F)no1
",1.4137,0.837426605691,2.9573173046426966
"Cc1cc(C)c(NC(=O)c2nc3nccc(C)n3n2)c(C)c1
",2.61028,0.7861995813,2.359069384929505
"O=[N+]([O-])c1cccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCCC3)c1
",3.8985,0.476947322059,3.2001734883018362
"CC[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
",1.3577,0.804340977551,4.2491483191447035
"CC(C)C[C@@H]([NH3+])c1nc([C@@]2(C)CCCO2)no1
",1.4243,0.8721716168070001,4.55147604418562
"CCO[C@H]1CCCN(C(=O)c2cccc3ccc(C)nc23)C1
",3.18432,0.8610134184139999,2.6179495050291908
"COc1ccccc1[C@H]1CCC[NH+]1Cc1ccccc1OCC(=O)N(C)C
",2.0822,0.816157537755,3.8422560907505607
"O=C(N[C@H]1CCCc2ccc(F)cc21)N[C@H](CCCO)c1ccccc1
",4.0161,0.705999143575,2.9429856883062713
"Cn1cnc([N+](=O)[O-])c1N(CC1CC[NH2+]CC1)C1CC1
",0.2705,0.634651811758,4.089650960226603
"CCCCNC(=O)[C@H]1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1
",1.2572,0.729271321866,3.9826113482252987
"CSC[C@@H]1CC[NH+](Cc2cnc3ncccn23)C1
",0.4971,0.8897006003460001,4.983859369391856
"Cc1cncc(NC(=O)c2ccccc2SCc2cscn2)c1
",4.39112,0.669589758205,2.356248154144902
"CCCCOC(=O)Cc1nnc(=O)[nH]c1[O-]
",-0.8757,0.540500573744,3.2599456781455345
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1c[nH]c2ccccc12
",3.6093,0.5880167264949999,2.076105990803205
"O=C(CN1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1)N1CCCC1
",1.8598,0.619338840501,2.150301676929488
"CC1CCC2(CC1)NC(=O)N(Cc1nnc(-c3ccco3)o1)C2=O
",2.3303,0.867816778691,3.082721828086635
"CCS(=O)(=O)c1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)o2)cc1
",1.1403,0.711318082953,2.879807223209814
"O=C(/C=C/c1ccc(F)cc1)NNC(=O)c1csc(N2CCOCC2)n1
",1.5932,0.631069140313,2.368499643309814
"Cc1ccc(NCc2ccnc(-n3ccnc3)c2)c([N+](=O)[O-])c1
",3.09602,0.570674399274,2.329429982764042
"CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
",3.5782,0.269915506512,2.0939752174961583
"Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cc1C
",4.4900400000000005,0.8015162410690001,3.0871004107760527
"O=[N+]([O-])c1ccccc1Cc1nc(-c2ccc(Br)cc2)no1
",3.9981,0.500586395433,2.1034750055384066
"Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)c1
",5.68092,0.430679651791,1.9286421646063232
"CC(C)c1ccc(/C=C/C(=O)N2CCN(c3ncccc3C#N)CC2)cc1
",3.43868,0.767487763655,2.2757663214783808
"CCC[NH2+][C@@H](C)C(C)(C)C[NH+]1CCC[C@@H]1CO
",-0.5859,0.573516831475,6.133087773846498
"Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc4c(c2)OCO4)C3=O)cc1
",3.5904,0.54262526316,2.1890058352609536
"Cc1ccc(-c2nc(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)cs2)cc1
",4.19192,0.635717231312,1.9876427369703558
"Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3c(=O)[nH]cnc32)cc1
",3.91052,0.417505003174,2.4407711309744218
"Cc1cc(N2C[C@@H](C)[C@@H](C)C2)ccc1C[C@H](C)[NH3+]
",2.26012,0.87435137355,3.901436638474274
"CC[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN2C1=O
",1.156,0.923461556195,3.0799537427115595
"COC(=O)[C@@]1(F)CCN(S(=O)(=O)c2c(F)cccc2F)C1
",1.2405,0.794640231216,3.1676961419009797
"CN(Cc1ccccc1)C(=O)c1cc(=O)c2ccccc2o1
",3.0652,0.736638868525,1.8826837967471943
"CC(C)OC(=O)c1ccc(N)cc1Cl
",2.4874,0.606141408978,1.8960248684364205
"Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1
",3.99144,0.615948183881,2.5794702360602173
"Cc1cscc1[C@H]([NH3+])Cc1nc(-c2ccccc2)cs1
",3.70572,0.762026954918,3.449123375594616
"CC[S@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1c[nH]nc1C(C)(C)C
",1.8504,0.877154426255,5.133252414790781
"C[C@@H](NC(=O)NC[C@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1
",4.1065,0.756641344974,3.261565281173098
"O=C(CCC1CC[NH+](C[C@@H]2CCOC2)CC1)Nc1ccc2c(c1)OCCO2
",1.5079,0.798886673382,3.8160553789112255
"COC(=O)C[C@@H]1Nc2ccccc2NC1=O
",0.9823,0.739425176743,2.660611546267692
"C[C@H](C(=O)NCc1ccccc1)[NH+](C)Cc1ccccc1Br
",2.1687,0.814216246362,3.471222513845744
"Cc1ccccc1CNC(=O)Cn1c(=O)oc2cc(Cl)ccc21
",2.87272,0.7935092010349999,2.040266873565552
"CC(=O)N1CCc2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)ccc21
",2.7355,0.827073170061,2.7111233180850114
"Cc1cc(F)cc(NCc2c[nH]nc2-c2ccc(C)o2)c1
",4.03774,0.732885288808,2.8034559281244764
"Cn1c2c(c(=O)n(C)c1=O)[C@H](c1c(F)cccc1Cl)CC(=O)N2
",1.3506,0.862725987439,3.1138448290048544
"O=C(NC[C@H]1CCCOC1)C1(Cc2ccccc2-c2cccnc2)CCOCC1
",3.6307,0.7917021250290001,3.0741964360899576
"N#Cc1ccc(F)cc1C(F)F
",2.63498,0.634550523434,2.404319926792453
"CCn1c(C)cc(C(=O)COC(=O)CN2C(=O)COc3ccccc32)c1C
",2.2763400000000003,0.576952503758,2.336013346453408
"O=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
",4.4521,0.682004109425,2.7617843385944294
"CN(C(=O)c1ccc2ccccc2c1O)[C@@H]1CCS(=O)(=O)C1
",1.8045,0.922221703251,2.6757565668198597
"CS(=O)(=O)c1ccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1
",3.6575,0.465739614833,1.9888091487190775
"O=C(COc1ccccc1F)Nc1cc(N2CCOCC2)ncn1
",1.4698,0.902313574216,2.1320642325614467
"OC[C@@H]1CCCCN1c1nccc(OCc2ccccc2)n1
",2.4068,0.918685208069,2.621849386685996
"Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/C3=NC=CC3)cc2)c(Br)c1
",5.173019999999998,0.430772185381,2.779617070729131
"Cc1ccc(C(=O)N(Cc2c(F)cccc2Cl)c2ccccn2)cc1
",5.02952,0.630888367452,2.061458386772525
"O=C(Cc1ccccc1)N/N=C\C=C\c1cccc([N+](=O)[O-])c1
",2.9527,0.5008120944960001,2.1626761366101985
"COc1ccc(C(=O)NCC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)cc1
",1.9829,0.820102530089,2.6364695051284155
"C[C@@H](O)C[C@@H](C)CNC(=O)Nc1ccnc(C(=O)N(C)C)c1
",1.3119,0.746590609006,3.12460676333054
"COC(=O)C1CCN(C(=O)Cc2cc(=O)oc3cc(C)ccc23)CC1
",2.05552,0.632508278861,2.201068598814004
"CCc1cc(C(=O)N2CC[NH+](CC)CC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1
",1.66052,0.7032759639730001,3.290430593824164
"CCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc1
",4.0542,0.5181804281419999,3.0319811951117788
"CCCc1cc(=O)n(-c2ccc(F)cc2)[nH]1
",2.2572,0.84788725625,2.2816715522714084
"CC[C@H](c1ccncc1)N(CC)C(=O)c1cc(C)cc(F)c1
",4.142519999999998,0.799152787333,2.7806536664415495
"CCn1cc(C(=O)NCc2ccc(C(=O)OC)cc2)c2ccccc21
",3.3778,0.712697744101,1.867604432276316
"CCOc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)N1CCOCC1
",3.36654,0.59305940788,2.5771236336723278
"CC(=O)N[C@@H]1CN(C(=O)C[NH+]2CCCCC2)C[C@H]1c1ccc(C)cc1
",0.49432,0.852422211021,4.148641445853487
"Cc1cc(NC(=O)c2ccccc2I)sc1C(=O)[O-]
",2.27692,0.825112250964,2.6862453932286603
"Cc1cc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)no1
",1.34912,0.930414531086,2.7643729138232622
"CC(C)CCn1c(N)nc2cc(Cl)c(Cl)cc21
",3.9714,0.886398970588,2.3001605617736662
"CCOc1ccc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1
",4.46858,0.771051595625,2.1190146977151034
"Cc1ccc(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(N)c1
",3.61022,0.643016534031,3.1340850407854752
"CCCc1nnc(NC(=O)c2ccc(Br)cc2)s1
",3.5054,0.914222043624,1.9214172359466664
"COc1ccc(CCNC(=O)[C@H](C)n2c(=O)cc(C)c3cc(C)cc(C)c32)cc1OC
",3.86386,0.607614354736,2.8066748288203978
"C=CCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
",1.5478,0.393866922094,2.7618932252851547
"O=C(OC[C@@H]1CC1(Cl)Cl)c1ccc2c(c1)OCO2
",2.7659,0.630156120205,2.8213846507574267
"Cc1cc(Br)ccc1SCC(=O)Nc1ccccc1C(N)=O
",3.58722,0.760983824103,1.91689132692194
"CC(=O)Nc1ncc(S(=O)(=O)[N-]c2ccccc2)s1
",2.4956,0.937064040895,3.32417869679012
"O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1
",4.7235,0.645394694799,2.9371653092306858
"CC[NH2+][C@@H](C)[C@@H](C)c1ccc(OC)c(F)c1
",1.9096,0.820021636321,3.8440190498617817
"CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccccc3Cl)cc2c1C
",5.0971199999999985,0.488182986718,2.79941556519601
"N#Cc1c(-c2ccc(Cl)cc2)cc[nH+]c1NCc1ccccc1
",4.304880000000002,0.746438251269,2.8802300140760138
"CCOc1ccccc1NCc1nnc(-c2ccccc2)n1C
",3.4929,0.7402048792649999,1.9560922414009292
"CC1CC[NH+](C[C@@H]2CCCN(C(=O)N[C@@H]3CCc4c(O)cccc43)C2)CC1
",2.1159,0.764161211507,4.22783290624276
"FC(F)(F)c1cccc(/N=C2\NN=C(C3CCOCC3)CS2)c1
",3.8119,0.860848254762,3.308839772973833
"C[C@H]1CCCN(C(=O)Nc2cc(N)ccc2C(=O)[O-])C1
",0.8961,0.795664612395,2.99695564952758
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](SCC2CCCC2)C1
",0.5343,0.781801863037,4.881238520762126
"C[NH2+]C1CCN([C@@H]2CCO[C@]3(CCSC3)C2)CC1
",0.6987,0.815497202119,5.229223398221226
"CCN1CCO[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
",0.9641,0.604371705563,2.6971690416572134
"NC(=O)Cn1nc(-n2cncn2)ccc1=O
",-1.6907,0.703828932529,2.5637330907329474
"CCN(CC)C(=O)N[C@H](C)CO
",0.4186,0.662502368879,2.6566242849326556
"Cc1nc(C)n(C[C@@H]2CCCN(c3ncnc4ccccc34)C2)n1
",2.75474,0.7378477516930001,2.8731519188654215
"C/[NH+]=C(/NCc1ncc(C)s1)N1CCC(C)(C)C1
",0.33942,0.613277735905,3.759937887530377
"C#Cc1cccc(NC(=O)N[C@@H](C)c2nc(Cc3ccccc3)no2)c1
",3.5244,0.6767661556129999,2.764142406536866
"COc1ccccc1O[C@H](C)CNC(=O)C1CCOCC1
",2.0053,0.875822984655,2.477448229813067
"Cc1ccc2nc(NCC[NH+](C)C)nn2c1
",-0.40588,0.7639742207879999,3.7215669368867927
"CCOc1ccc(-c2ccc(=O)n([C@H](C)C(=O)NC[C@@H]3CCCO3)n2)cc1
",2.1652,0.8091919687379999,2.942824322518794
"CC[C@H]1CCCCN1c1ncnc(NC2CCCC2)c1N
",3.1822,0.8778669907979999,2.8690475740753616
"COc1ccc(C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)NC1CC1
",2.5273,0.823620305266,1.8951187947050696
"CC[C@@H](C(O)(O)CC)[C@@](C)(O)[NH+]1CCCC1
",-0.5093,0.502005986817,5.369855926938195
"N#CCN1CCC(OCCC[NH3+])CC1
",-0.37702,0.50150429078,3.312346354922907
"C[C@H]1CC[C@@H](C)[C@@](C[NH3+])([NH+]2CCC(C)(C)C2)C1
",0.738,0.725665165518,5.851329397208822
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)C[NH2+]C(C)(C)C
",-1.1261,0.677303661946,5.671281394065293
"Nc1c(NNC(=O)c2ccncc2)ncnc1N1CCN(c2cccc[nH+]2)CC1
",0.3514,0.5430772252130001,3.2503136093040315
"O=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCC([NH+]2CCCCC2)CC1
",1.6024,0.8314824557680001,3.693441844598148
"CCSc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccnc2Cl)cc1
",3.6629,0.469891584499,2.656560903612016
"O[C@@]1(C(F)(F)F)CC[NH+](Cc2coc(-c3ccc(F)c(F)c3)n2)C1
",1.7018,0.836354474125,4.452074821014445
"CC(C)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2)C1
",0.3555,0.764269874868,3.997070059884173
"COC(=O)Cn1ncc2c(N[C@@H]3C[C@H](C)N(c4ccccc4)C3)ncnc21
",2.0786,0.695019852886,3.295732906242762
"CCCn1nccc1NC(=O)c1ccc(NC(=O)[C@H]2C[C@H]2C)cc1
",3.1399,0.844449866299,2.8143598225800446
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](Cc1cc(C)c(Br)s1)CC2
",1.5218200000000002,0.8761278283920001,5.830752652906003
"Cc1ccc(C)c(OCc2cc(=O)n3nc(C)sc3n2)c1
",2.65526,0.7433136010160001,2.32923579774638
"C[C@@H](Nc1cccc(Br)c1)c1ccoc1
",4.2152,0.863656539127,2.6969267085068167
"O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1N=C(c2cccs2)C[C@H]1c1cccs1
",4.8494,0.401870079507,3.2431754832904813
"CCCc1cc(=O)[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
",4.1382,0.851056870793,2.578398741802141
"CC(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cnccn3)C2)CC1
",0.0195,0.775505730166,2.675235563867398
"COc1ccc(-c2cc(C(=O)N[C@H](CO)c3ccco3)[nH]n2)cc1
",2.1417,0.64617300248,2.7696663096919845
"C[C@H](C[C@H]1CCCCC[NH2+]1)[NH2+]C[C@H](O)C1CC1
",-0.3947,0.605127046853,5.638563108294657
"CC(C)(C)C(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12
",2.3141,0.8373381011040001,3.95060590790168
"COc1ccc(C[NH3+])nc1OC
",-0.1593,0.705534520028,3.115161141827417
"CCSCC[C@H](C)NC(=O)N1CCCC[C@@H]1CC
",3.4922,0.733951448612,3.1538657786806787
"CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)C2CCCCC2)c1
",4.3065,0.6960730186740001,2.1342903099985917
"CC(C)[C@H](/N=C1\C(=O)C(=O)[C@H]1N1CCCC1)C(=O)[O-]
",-1.1819,0.628942108995,4.072324526982511
"Cc1cc2occ(CC(=O)N3CCNC(=O)C3)c2cc1C
",1.55054,0.919214989544,2.4329974665860146
"CCC[NH+](C1CC1)[C@H]1CCC[C@@H]1C#N
",1.13598,0.721321064365,5.3496725263474225
"NNc1ncnc(Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
",2.4328,0.450120978844,2.4351856648790644
"CC[C@@H]1N=NC2=C1CN(Cc1cc(=O)n3c4c(cccc14)CCC3)CC2
",3.6519,0.827447367799,3.651246730423505
"COc1ccc(F)c(NC(=O)C(=O)NCCCO)c1
",0.2714,0.5417908240179999,1.915653677252328
"Cc1n[nH]c(C)c1CCOC(=O)C(C)(C)F
",1.86034,0.8053471741670001,2.7292067171065746
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
",2.3644,0.814833122439,2.6574257192659214
"COC(=O)c1cc(N2C[C@H](C)OC[C@@H]2C)cc(C)c1N
",1.97742,0.6652218579379999,3.2598836865417398
"O=S(=O)(Cc1nnnn1C1CC1)C[C@@H](O)c1ccc2ccccc2c1
",1.8096,0.7265725253380001,3.0038554988619817
"O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1nc2ccc(F)cc2s1
",4.6839,0.451187009168,1.9375632731695784
"CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccncc2)C1C(=O)OCC(C)C
",4.8559,0.624776963013,3.493162817469088
"COc1ccc(N[C@@H]2CCCN(C(=O)c3n[nH]c(=O)c4ccccc34)C2)cc1OC
",2.657,0.6713300622759999,2.6761483022264207
"O=C([O-])c1ccccc1-c1cn(Cc2ccc(C(=O)N3CCCC3)cc2)nn1
",1.5929,0.681393209409,2.4542468609019785
"O=C(CCc1ccc(Cl)cc1)NCCc1nc2cc(F)ccc2s1
",4.3803,0.67668857315,2.0302943424515565
"CCN(CCCN1CCOCC1)Cc1cnn(C)c1
",0.9643,0.746727617447,2.2820612512168257
"Cc1ccc(Cc2cnc(NC(=O)N3CCO[C@H](C)C3)s2)cc1Cl
",3.94832,0.865045024765,2.8476431147283834
"COc1ccc(C(=O)N2CCN(c3ccc(OC)c(OC)c3)C(=O)[C@H]2C)cc1
",2.5899,0.790629170367,2.4939035149903064
"CN[C@]1(C#N)CC[C@@H](N2CCO[C@H](C)C2)C1
",0.74138,0.762665157755,4.015059232571665
"O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",3.5921,0.732776055984,3.0350545762737804
"Cc1nc([C@H](C)[NH2+]C2CCN(S(C)(=O)=O)CC2)n[nH]1
",-0.8384799999999999,0.790593397624,4.20244343456222
"COc1cccc(Oc2ncc(-c3cccc(C(=O)NCc4ccc(F)cc4)c3)cn2)c1
",5.0136,0.428369014807,2.1239672014530093
"COc1ccc(/C=N\NC(=O)COc2c(C)ccc(C)c2C)cc1OC
",3.15816,0.6026030189280001,2.081231412540584
"C[C@H](CO)[NH2+][C@H]1CCc2c(Br)cccc21
",1.3806,0.865007835927,4.413287823141031
"N#CC1(C(=O)NC[C@@](O)(c2ccccc2)C2CC2)CC1
",1.70418,0.861788557873,3.1471713138632453
"O=C(O[C@H](c1ccccc1)c1nccs1)[C@@H]1Cc2cc(F)ccc2O1
",3.9185,0.643590464403,3.2027097490340024
"C[C@H]1COC[C@H](C)N1C(=O)c1cc(F)c(F)cc1Cl
",2.8676,0.73849488324,3.1848620835435977
"C[C@H]1CCC[C@@]1(C[NH3+])Sc1ccccc1F
",2.7185,0.859906461065,4.194697904960171
"CCc1cc(C[C@H](CO)c2ccc(Cl)cc2)n(C)n1
",2.9545,0.90453725428,2.863135468725444
"O=C1c2ccccc2C(=O)N1CN1CCO[C@H](c2ccc(F)cc2)C1
",2.4527,0.805262690324,2.6049196917113857
"CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1
",2.57104,0.923339627581,2.7236989609751845
"C[NH2+]C1CCC([NH+](C)[C@@H](C)C(=O)NC2CCCCC2)CC1
",-0.1571,0.669766058571,4.940929112625495
"CS(=O)(=O)CCSc1nc(-c2cccnc2)n[nH]1
",1.0034,0.835699801864,2.6431357879828643
"CCc1noc(CC)c1CNc1cc(Cl)nc(N)n1
",2.4371,0.818084109223,2.92838769533874
"Cc1csc(COc2ccc(S(=O)(=O)N(C)C)cc2)n1
",2.2808200000000003,0.851268129434,2.029012578608219
"COC(=O)c1ccccc1NC(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12
",4.59664,0.311118915096,2.571792684487555
"COC(=O)c1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCC(=O)N4)ccc1O
",1.9838,0.702395772409,3.130874174457785
"COC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(N(C)C)c2)c1
",2.8399,0.8648984018160001,2.000405707039766
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC[NH+](CN1CCCCC1=O)C2
",1.0131,0.829088282555,5.143200637208659
"CS(=O)(=O)c1cccc(N2CCN(Cc3ccc4ccccc4c3)C2=O)c1
",3.6855,0.6746630691750001,2.1405936941057533
"Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccccc2)cc1
",1.7819200000000002,0.869839577444,2.5919645482537543
"Cc1ccc(NC(=O)CN(C)C(=O)[C@H](NC(=O)c2ccco2)C(C)C)cc1
",2.43952,0.7817408606730001,2.5282928581212047
"CC(=O)N1CCC[C@@H](Cc2cncc(-c3ccccc3)n2)C1
",2.9446,0.8663019500779999,2.676788928106117
"COc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1
",2.81042,0.7468892074439999,1.964374342404822
"C/C(=N\c1ccc(C)cc1)c1ccc(O)cc1O
",3.54692,0.771146290862,2.2158231182996087
"CO[C@H]1CCCN(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)C1
",3.3605,0.911638743525,2.8693788855877767
"O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)Nc1cccc2ccccc12
",3.4917,0.707845566767,2.244934172598331
"CCc1onc(C)c1NC(=O)N[C@@H](c1ccn(C)c1)C(F)(F)F
",3.30902,0.88735653729,3.5962180299974102
"O=C(NC[C@@H]1CCCO1)NNC(=O)c1cccc(C(F)(F)F)c1
",1.8284,0.7444980859579999,2.6044344304316542
"Cc1cc(Cn2cc(N)nn2)c2ccccc2n1
",1.76522,0.744928232157,2.3843281478854053
"COC[C@@H](N[C@@H](C)c1cc(F)c(F)c(F)c1)c1ccccc1
",4.1422,0.778644780518,2.9621260528767817
"C[C@H]1CCCC[C@@H]1[NH+]1CCC(NCC(=O)NC2CCCCC2)CC1
",1.6509,0.7207966278910001,4.182649706129331
"CCN(Cc1noc(C)n1)C(=O)c1ccc2cccc(Cl)c2n1
",3.24192,0.722241836207,2.480687465281525
"O=C(CN1CSCC1=O)NCC1(c2cccc(Br)c2)CCCCC1
",3.3001,0.795101923599,2.6731351451271412
"Cc1cc(C)c(C(=O)Nc2cccc(-c3nc(C)c(C)o3)c2)c(C)c1
",5.136,0.693432107444,2.1200224736348368
"COc1ccc(NC(=O)C[N-]C2=NC(Cl)=N[C@@H]3N=CN=C23)c(OC)c1
",1.8319,0.812632664128,4.2595768423072675
"CC[C@@H]([NH3+])Cc1ncc(-c2ccc(Cl)cc2)cn1
",2.36,0.920485838503,3.2377365964587854
"Cn1nc(C(C)(C)C)nc1[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",2.0697,0.8577467006,4.698611222944441
"O=C(N[C@@H]1C=CC[C@@H]1O)OCC(Cl)(Cl)Cl
",1.7722,0.600254586508,3.9843321638003726
"Cc1noc(C)c1COc1ccc(CCO)cc1-n1nc2ccccc2n1
",3.1391400000000003,0.557965689097,2.4589289204179043
"[NH3+][C@H]1CCC[C@@H]1CCS(=O)(=O)c1ccccc1[N+](=O)[O-]
",1.1692,0.658511435763,3.7399835466815983
"COc1cc(CC(=O)NCC(C)C)cc(OC)c1OC
",2.0271,0.834570264279,1.850941436417077
"CCc1nn(C)cc1C(=O)NC[C@@H](C)N1CCN(c2ccccc2)CC1
",1.923,0.8652737693070001,2.7827810011314598
"Fc1ccccc1CSc1nnc(-c2ccccc2F)n1C1CC1
",4.8505,0.593496747448,2.085153205327812
"CCCN(C(=O)Cn1ncc2c(=O)oc3ccccc3c21)c1ccc(OCC)cc1
",3.9846,0.419507569758,2.4411101686952548
"COc1cc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc(OC)c1
",2.4227,0.609074999882,2.3657478627972743
"Cc1c(C(=O)Nc2cccc(Oc3ccncc3)c2)cnn1-c1ccc(Br)cc1
",5.38282,0.429827333561,2.145847339103643
"Cc1ccccc1NC(=O)NC[C@H](O)c1ccc(N(C)C)cc1
",2.9161200000000003,0.7882103652150001,2.325077459277809
"Cc1cc2nc(NC(=N)/N=C(\[O-])Cc3ccc([N+](=O)[O-])cc3)nc(C)c2cc1C
",2.81143,0.30121452753600003,3.1127012676750714
"O=C([O-])c1ccnc(Oc2cccc(C(F)(F)F)c2)c1
",2.2562,0.867785738547,2.56282460658025
"O=C(Cc1csc(-c2ncccn2)n1)NC[C@H]1COc2ccccc2O1
",2.0988,0.74521860065,2.8861151777656358
"CCCC(=O)N1CCC[C@@H]1C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
",4.544,0.678258949406,2.557299461735866
"CO[C@@]1(C)C[C@@H](NC(=O)CCc2c(C)nn(C)c2C)C1(C)C
",2.28934,0.909445538773,3.644473476453769
"CCC(CC)Oc1cc(C(=O)[O-])c(N)cc1OC
",1.2083,0.7783959364499999,2.7996317721457604
"COCC[NH2+]Cc1ccc(Oc2cccnc2C)cc1
",1.89212,0.788591670898,3.0028489518901096
"COc1ccc2nc(NC(=O)/C=C/c3cccs3)sc2c1
",4.0183,0.713277044779,2.196169219423343
"CC(C)[C@@H](C(=O)NCCc1nnc2n1CCCCC2)n1nnc(-c2ccccc2)n1
",2.214,0.644616281975,3.0872524352225383
"CCCCN(CC)C(=O)NCCc1ccc(F)cc1
",3.1998,0.7952378500920001,1.8551932105782176
"O=C(C[C@@H](O)c1ccc(Cl)cc1)N[C@@H]1CC[NH+](C2CCCC2)C1
",1.4795,0.7695287772830001,4.3691039567705925
"O[C@H]1Cc2ccccc2[C@H]1[NH2+]Cc1csc(-c2ccc(F)cc2)n1
",2.6709,0.7634592439810001,3.7294037720633977
"C[C@H](CN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O)C(=O)[O-]
",1.8214,0.6267245084440001,2.8939172918666927
"CCN(C)S(=O)(=O)NCCN1CCN(c2ccc(F)cc2)CC1
",0.7338,0.805992483616,2.203049147973834
"O=C1[C@H]([NH+]2CCC[C@H](O)C2)CCN1c1cccc(OC(F)(F)F)c1
",0.7301,0.863868204315,4.4986038137965885
"O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O
",3.0908,0.857340456835,3.3490090109442283
"Cc1cccc(NC(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1C
",4.90404,0.656056585545,2.6339431546277936
"NC(=O)[C@H]([NH2+]Cc1ccc(-c2cccnc2)cc1)c1ccccc1
",2.0386,0.733249893655,3.188231039744543
"CNc1cc([C@H]2CCCN(C(=O)c3ccccc3OC)C2)nc(-c2cccnc2)n1
",3.6087,0.6832525531389999,2.8354290930474697
"C[C@H](CC(=O)N1CCCC[C@@H]1c1ncon1)Cc1ccc(Cl)cc1
",4.0455,0.788646734697,3.2765919994881467
"Cn1cc[nH+]c1NCc1cn[nH]c1N
",-0.2434,0.6495367326739999,4.366495585692139
"CCC[NH2+][C@H]1[C@H](n2cc(C)cn2)CCC1(C)C
",1.89462,0.856240000229,4.687931363334559
"CN(CCc1ccccn1)C(=O)NCc1cc2ccccc2o1
",3.2119,0.7750852268009999,2.2132070519635008
"COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)CN2CCCC2=O)C1
",2.2158,0.686669948442,3.015371021367746
"C[C@@H]1CCCC[C@H]1NC(=O)c1cccnc1
",2.3901,0.828144830196,2.541374226030408
"O=c1c(Nc2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1=O
",3.4857,0.73668008021,1.919457701266591
"Cc1ccc(-n2nnnc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C
",3.24674,0.484690640049,2.420533335617506
"Cc1ccccc1[C@@H](CC(=O)Nc1nc(C2CC2)cs1)NC(N)=O
",3.06712,0.742113732677,2.808008894427175
"c1ccc2oc(C[NH+]3C[C@H]4CC[C@@H]3CN(Cc3cscn3)C4)cc2c1
",2.5686,0.780088114968,5.2142849614733535
"COCCNC(=O)C1C[C@H](C)O[C@H](C)C1
",0.9526,0.7206868164929999,3.2278109304362546
"CCN(CC)C(=O)[C@H](C)SCC(=O)[O-]
",-0.2736,0.636517385666,3.441972118149959
"CC(C)(C)N1C[C@H](C(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)CC1=O
",2.6498,0.861002606619,2.724536589607995
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccc(F)c2)cc1OC
",3.3687,0.799639645676,2.4402609005025937
"CC[C@@H]([NH2+][C@H]1CCCCC1(C)C)c1ccccc1OC
",3.6785,0.8482690052840001,3.9196199502780034
"CSc1ccccc1NC(=O)CSCc1ccccc1Br
",5.0429,0.680712860434,2.0244090050475543
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C)C(N)=O
",0.431,0.723099866631,2.4718579401539
"CCn1nc(C)c(C[NH+](C)Cc2csc(Br)c2)c1C
",2.55874,0.8838955734799999,4.155488996692397
"Cc1ccc(C(=O)N(C)[C@H](C)c2cccs2)cc1[N+](=O)[O-]
",3.79792,0.617947430247,2.6037013472219734
"C[C@H](O)C[C@H](C)CNC(=O)NCCC1=CCCCC1
",2.5831,0.61994718438,3.2610409275630623
"C[C@H](NC(=O)Nc1ccc(N(C)C)cc1)c1ccc(-n2cncn2)cc1
",3.216,0.72947049704,2.5490111466616057
"Cc1ccccc1C(=O)N[C@H](C(=O)N(CC(N)=O)C(C)C)C(C)C
",1.47172,0.7990465577860001,2.5659820287555317
"Cc1nc(CNc2ccccc2N2CCCC2=O)sc1C
",3.49884,0.918704221189,2.30874208197063
"Cc1cc(C(=O)N[C@@H](C)c2ccccc2)c(C)n1Cc1ccco1
",4.23724,0.7329238795370001,2.4411831599772498
"Cc1c(C[NH+](C)C[C@H]2CCC[NH+](CCc3ccccc3F)C2)cnn1C
",0.41992,0.7514007677150001,5.107103406770153
"CC[C@H](C)CN(CC)C(=O)Cc1nc(CCl)cs1
",3.319,0.708404439937,3.0599954199881965
"Cc1cccc(NC(=O)Cc2csc(-n3nc(C)c(Cc4cccc(F)c4)c3C)n2)n1
",4.56016,0.46069006663,2.5351729343716283
"Cc1cc(C[C@H](C)N[C@@H]2C[C@H](C)Sc3sccc32)n[nH]1
",3.92582,0.8689133715009999,4.297050682169426
"COC(=O)[C@@H]1CN(C[C@@H]2CCC[C@H](C)C2)CCO1
",1.6865,0.725173214083,3.3756532420387764
"CC(=O)N1CCN(C(=O)CC[NH2+][C@@H]2CCCc3ccccc32)CC1
",0.7082,0.899185791771,3.4302121290899787
"C[C@@H](C(=O)N[C@H]1CCC(=O)NC1)N1CCN(c2ccc(F)cc2)CC1
",0.731,0.856494210485,2.9053582389195762
"Nc1cc(Br)cnc1N
",1.0085,0.646849533338,2.5353549303024803
"CCOC(=O)c1cnn(-c2ccc(C(C)(C)C)cc2)c1N
",2.9287,0.8733154374009999,2.0849877499868263
"Cc1ccn(-c2ncnc(OC(C)C)c2N)n1
",1.34012,0.874508412776,2.7144037340500486
"COC(=O)c1ccc(Nc2ncnc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2[N+](=O)[O-])cc1
",4.32,0.410524893705,4.106116587870801
"COc1ccc(O)c(-c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)c1
",4.0328,0.563720880244,2.306472390022796
"CC(C)CCOc1cccc(N2C[C@H]([NH3+])CC2=O)c1
",1.4587,0.882783772486,3.1758181973176067
"COc1cccc(NC(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2ccc(C(F)(F)F)cc2)c1
",4.8541,0.6745647523739999,3.351047187236837
"CC1=C(C)[C@H](c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)s2)N=N1
",5.5964,0.6886143968039999,4.425026257354731
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)CCc3cc(F)ccc3F)C2)c1
",3.1343,0.700513587486,2.8972496613463843
"COc1cc([C@H](C)NC(=O)c2cnn(C(C)C)c2C)ccc1F
",3.41112,0.9000495519149999,2.7018927198237144
"COc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1
",4.1034,0.472056752753,2.2586806517006224
"O=C(N[C@@H]1CCN(CC(F)(F)F)C1=O)C1=Cc2cc(F)ccc2OC1
",1.8809,0.845093870423,3.218358989370248
"C[C@@H](NC(=O)c1cc2c(s1)CCC2)c1ccc(-n2cncn2)cc1
",3.3085,0.7798575068320001,2.748249721063223
"CN(C(=O)c1cccc(F)c1Cl)c1cccc(C#N)c1
",3.627380000000001,0.824940767024,2.2097401310557743
"CCC[NH2+]C[C@@H](C)N(C)C[C@@H]1CCC[NH+]1C
",-1.0428,0.563004594868,6.200857414389848
"CCN(c1ccccc1)S(=O)(=O)c1cc(-c2ccno2)oc1C
",3.45822,0.6996169606910001,2.6123260451631833
"CC(C)CCS(=O)(=O)/N=C(\[O-])C[C@@H]1CCC[C@@H](C)C1
",2.3375,0.5568077838800001,4.000710047344501
"CC[C@@H](C)N(C)c1cccc(F)c1C#N
",2.93208,0.753103403509,2.8438781128001978
"COc1ccc(C(=O)NC(=S)Nc2cccc3ccc(C)nc23)cc1
",3.67862,0.6858122865620001,1.9609665124496656
"O=C(NCc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.1776,0.7451895397589999,2.072686401398462
"CC1=C(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(C)c3)CC2)[C@@H](C)N=N1
",3.82362,0.72525646125,3.240698055626403
"C[C@@H](CCO)CNc1ncccc1C(=O)N1CCc2ccccc21
",2.7149,0.8528858944869999,2.7334796876184075
"C=CCS/C(N)=C(C#N)/C(C#N)=C(\N)SCC=C
",2.21256,0.421723456651,4.102626964453453
"C[C@@H]1Oc2ccccc2N(CCC(=O)OC[C@H]2CC2(Cl)Cl)C1=O
",2.9276,0.594709318954,3.2945933784098513
"COc1ccc(C)cc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1
",3.97672,0.5963031361469999,1.9981201865843443
"CS(=O)(=O)c1ccc(-c2csc(=O)n2CC(=O)[O-])cc1
",-0.2698,0.800663380315,2.7226798979555404
"Cc1cc(N2Cc3ccc(N)cc3C2)c2ccccc2[nH+]1
",3.06472,0.685959620951,3.2625455119832414
"COC(=O)Cn1cnc2c(oc3nc(C)c4c(c32)CCCC4)c1=O
",1.89792,0.6722221721889999,2.77142126552848
"O=C(Nc1ccc(OC(=O)[C@@H]2CC=CCC2)cc1)C1CC1
",3.2968,0.51535285215,2.5512205375053743
"COC(=O)[C@@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c(n(C)c5ccccc45)[C@@H]3C[C@H]12
",1.2404,0.7528240641600001,4.963988982277343
"Cc1ccc(OCC(=O)NC[C@@H](c2cccs2)[NH+]2CCCCCC2)cc1C
",3.06014,0.757840288078,3.7067893877869658
"COC[C@](C)(NC(=O)NCc1ccc(OC)nc1)c1ccccc1
",2.4512,0.817949099539,2.8207245626921833
"C[C@H]([NH2+]Cc1cnn(-c2ccccc2)n1)c1cccc(N2CCCC2)c1
",2.6921,0.7418740089229999,3.4343059869564456
"COC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)c1nccs1
",1.9781,0.7980375688860001,3.262773003034761
"CCn1ccnc1S[C@@H](C)C(=O)Nc1ccccc1Cc1ccccc1
",4.6131,0.5944029092499999,2.5156334834599416
"COc1ccc2cc(C[NH+]3CCC[C@H](OC)C3)c(-c3cccc(C)c3)nc2c1
",3.41252,0.725193618547,3.9162557776933062
"C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)C[C@@H](C)O1
",1.3371,0.709141763175,3.1259541340378165
"Cc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C
",2.13204,0.830714182467,2.9299483183482917
"[NH3+][C@@H]1CCC[C@@H]1CCn1cc[nH+]c1-c1ccccc1
",1.7699,0.8739809608750001,4.688465186323171
"CN(C)[C@@H](C(=O)Oc1cccc(F)c1F)c1c(F)cccc1F
",3.4513,0.47893647335,2.901013811635128
"COc1ccc(S(=O)(=O)NCc2cccc(C[NH+](C)C)c2)cc1C
",1.1266200000000002,0.797872056127,2.787198538255753
"CC(C)c1ccccc1NC(=O)c1cnn2c1OCCC2
",3.0413,0.932053870805,2.5054913127398617
"CSc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1
",5.0979,0.541623440973,2.294726459982764
"C[C@@H]1CC[C@H]([C@@H](C)Cl)[C@H](C)C1
",3.686,0.517798790273,3.8788558860675257
"C[NH+](C)[C@@H](CNC(=O)C1(c2ccccc2)CCC1)C1CC1
",1.1476,0.818625182825,3.6488530573992737
"C1=N[C@@H](n2cccc2CN2CCC[C@H](c3ccn[nH]3)C2)SC1
",2.8645,0.936506804668,4.234458381204192
"Cc1cc2c(=O)n(CC(=O)N(CC#N)c3ccccc3)cnc2s1
",2.3232,0.684898679539,2.4994929849854923
"CCCCn1nc(C(=O)Nc2ccccc2C(C)C)ccc1=O
",3.4191,0.8703436857089999,2.0277546768199866
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)CCC4)c2)C[C@H](C)O1
",3.1924,0.558091629467,2.9791161147353167
"O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cc(=O)n2ccccc2n1
",4.2482,0.358900124145,2.6438139866278654
"CSc1cc(C(=O)COc2ccc(C(C)=O)cc2)ccc1NC(C)=O
",3.8312,0.5833760957249999,2.0696967211264745
"C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)[C@@H]1C
",2.1056,0.5718535012389999,3.2366296968000565
"CC(C)NC(=O)C1CC[NH+](Cc2cccc(Cl)c2F)CC1
",1.7986,0.879163821801,3.5055659015992786
"CC[C@H](C)[C@@H](C)NC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",0.5909,0.813922169262,4.203168656218219
"Cc1ccc(CNC(=O)c2ccncc2F)s1
",2.52062,0.907763892428,2.1390204279944007
"C/C(=C/C(=O)N[C@@H](C)Cn1cc[nH+]c1)CCc1ccccc1
",2.386,0.7843517462690001,3.7709231314028187
"C[C@H]1OCCN(Cc2cccc3[nH]ccc23)[C@@H]1C
",2.7771,0.874394020821,3.218415269804938
"CC[C@@H]1C(=O)NC(=O)C[C@@H]1c1ccc2c(c1)OCCCO2
",2.0042,0.850115374856,3.257761511582472
"O=C1NCCC[C@@H]1C(=O)N1CCCC(c2ccccc2)(c2ccccc2)C1
",3.1213,0.841991034001,2.9226286432734465
"Clc1ccccc1C1(CCCc2ccccc2)C[NH2+]C1
",3.1777,0.8568714691760001,2.7528494823940903
"CCOC1=CC2=NC(SCc3nc4ncccn4c3Br)=NC2=CC1
",3.7436,0.75646340655,3.8845521446493594
"O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N[C@@H]1CCS(=O)(=O)C1
",-0.9919,0.498445517849,3.360866400533147
"N#C[C@H]1CNCCN1S(=O)(=O)C(F)(F)F
",-0.36662,0.706705792152,3.706410154220317
"Cc1ccc(C2=[NH+]CCN2)c(O)c1
",-0.86898,0.546969850992,3.829474677243753
"CCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
",3.7101,0.605546548582,1.9513084533406049
"O=C(Nc1ccc2c3c(cccc13)CC2)[C@@H]1CC1(Cl)Cl
",4.0707,0.801892013305,2.860769690486622
"CCOC(=O)[C@H](F)Oc1ccc(C)cc1Br
",2.99502,0.791759694868,2.8066805265896946
"Cc1nc(COc2cccc(C(=O)Nc3ccc(C#N)cn3)c2)no1
",2.476,0.760808090119,2.300622390022797
"CCn1nc(C)c(NC(=S)Nc2sc(C)cc2C(=O)OC)c1C
",3.48526,0.634139718712,2.493506770492445
"CC(C)(CNC(=O)C(=O)Nc1ccccc1N1CCCCCC1)c1ccncc1
",3.4945,0.744488665946,2.3189750234674715
"C[C@H](NC(=O)c1ccc2c(c1)COCO2)c1cccc(OC(F)F)c1
",3.6455,0.871722459507,2.703356907312686
"Cc1ccc(N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)CC2=O)cc1
",0.60492,0.8076031011839999,2.7328466900470385
"COc1ccc2c(c1)N/C(=C(/C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=[N+]2[O-]
",4.3124,0.111811475018,2.9846559337355885
"COc1cccc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)c1
",2.7285,0.520699609908,1.947867381956364
"C[C@@H]1CCCC[NH+]1CC(=O)NCCOc1ccc(F)cc1
",0.778,0.774311712869,3.8808176654286255
"O=C(Nc1ccccc1C(=O)[O-])c1ccncc1
",0.6974,0.8719229102030001,2.1492516250869382
"CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1
",1.0984,0.8001797688779999,4.127081545296017
"C[C@@H](c1cccs1)[NH+](C)CCCCS
",2.0338,0.547016798173,4.731768003469659
"C=CCCCSc1ccc(N)c(F)c1
",3.4662,0.341589983565,2.43182851468622
"C[NH+](CC(=O)Nc1cccc(F)c1)Cc1ccc2ccccc2c1
",2.6323,0.741049346533,3.1768736675515177
"Cc1nn(-c2nc3ccccc3n2C)c2c1[C@@H](c1ccc(Br)cc1)CC(=O)N2
",4.30402,0.488648390492,3.1594288848127903
"CCOC(=O)C[C@H](C)CNC(=O)N1C[C@H](C)O[C@@H](CC)C1
",1.7846,0.764818115537,3.4862627177364747
"Cc1nnc(CNC(=O)C2CCN(c3nc4ccccc4s3)CC2)o1
",2.52052,0.7711830794429999,2.323741647135547
"C[NH+]1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
",-0.2146,0.784541863946,3.4233948404842764
"CCCN1C(=O)CCc2cc(NC(=O)c3ccnc(F)c3)ccc21
",3.1622,0.8652215328239999,2.226866288152914
"C[NH+](Cc1ccccn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
",1.1057,0.919406656155,4.008979416091755
"CS(=O)(=O)[C@@H]1CCC[C@H](OC(=O)c2cc(Cl)ccc2N)C1
",2.4348,0.6785631787199999,3.1966131310156705
"CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1N1CCOCC1
",1.9906,0.7291762084000001,3.0198774614393034
"CC(C)N(C)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1
",1.3513,0.825991322317,3.3991228845282913
"Cc1ccc([C@@H](C)N2C[C@@H]3CCCC[NH+]3C[C@@H]2C)s1
",2.25902,0.8743185759659999,5.1044151033743885
"C[C@H](O)CN(C)C(=O)N[C@H](C)c1cccc(N2CCCC2=O)c1
",1.8966,0.8757368177789999,3.0176812904977623
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N[C@H](C)[C@@H](C)c1ccccc1
",3.1668,0.864882356799,3.5954729793154683
"[NH2+]=c1c2c(ncn1CC[NH+]1CCOCC1)Oc1c(ccc3ccccc13)[C@H]2c1ccccc1
",0.8971,0.443106740171,4.26318744441795
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NNC(=O)c2ccccc2)C1
",1.9153,0.704977929981,2.554262381247087
"CCCOc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1OC
",4.7893,0.701534301086,1.8812662881529116
"O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(I)c1
",4.2105,0.527698578366,1.9997369891324333
"CC(=O)N1CCN(C(=O)C[NH+]2CCCC[C@H]2Cn2cncn2)CC1
",-1.5938,0.7628751993089999,4.289060895809216
"CN(C)c1ccc(S(N)(=O)=O)cc1NC(=O)CCCC1CCCCC1
",3.0891,0.7648244514820001,2.2179769886850043
"CCc1nc(N)sc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
",3.5217,0.899201711573,2.3085504510488413
"CC(C)N(C)c1ccc(NC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1F
",2.5254,0.8539565742120001,2.8683461185406025
"C[C@H]1C[C@H](NC(=O)Cc2cccnc2)CC[NH+]1Cc1ccccc1
",1.3763,0.882049403218,4.012284879894669
"CC1(C)SC(C)(C)SC(C)(C)S1
",4.4079,0.570340235637,3.8561764865637236
"Cc1cc(C(=O)[O-])c2c(C)nn(-c3ccccc3)c2n1
",1.40084,0.709986095511,2.4581092019848434
"Cc1nnc([C@H](C)S(=O)(=O)Cc2csc(C3CCCCC3)n2)o1
",3.5582199999999995,0.795355931229,3.346754796555913
"CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21
",3.7004,0.4403203588620001,2.9094278794265733
"CN(Cc1ccc(Cl)cc1)S(=O)(=O)N1CC[NH+]2CCC[C@@H]2C1
",0.3795,0.8768627442810001,4.299698196227878
"CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1
",3.5994,0.860601006737,1.734475461332675
"COc1cccc(C(=O)N2CCCc3cc(C)cc(F)c32)c1OC
",3.74432,0.835939975046,2.2339781541622337
"COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C#N)cnn32)ccc1O
",3.12708,0.8378980903919999,3.454929340449688
"COCCNC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21
",1.1747,0.620983118517,2.311960172364337
"O=C(NCc1cccc(OCC(F)F)n1)N[C@H]1C[C@H]2CC[C@@H]1O2
",1.8446,0.8417921519580001,4.520801218550266
"CC(C)CN(C)c1ccc(C(=O)N2CCCC[C@@H]2CCn2cccn2)cn1
",3.4553,0.733997182576,3.01992893285728
"O=S(=O)(c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCCC1
",4.1678,0.5137938766619999,2.2109620154999394
"CCc1ccc(N2C(=O)CS[C@@H]2c2cc(OC)ccc2OC)cc1
",4.0448,0.791236653605,2.5639170966288347
"COc1ccc(OC)c(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)c1
",4.90404,0.385717511239,2.3553893515323274
"COC(=O)c1ccc(C[NH+]2CCC(Oc3ccc(C#N)cc3)CC2)cc1F
",2.11028,0.82351385296,3.3004877999998605
"COc1ccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)Nc3ccc(C(C)C)cc32)cc1
",4.2342,0.6584703434979999,3.9253484098710256
"COc1ccc(-c2nc(CNC(=O)c3ccccc3Cl)no2)cc1
",3.3286,0.754598504674,1.9127465163645996
"Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccc4c(c3)OCO4)nc12
",5.22882,0.421040657661,2.43789153936949
"O=C(CNC(=O)c1ccn(-c2cccc(F)c2)n1)Nc1cn[nH]c1
",1.103,0.66069235744,2.3896662488060705
"CCc1ccc2c(c1)Sc1ccccc1C[C@H]2N1CC[NH+](C)CC1
",2.8277,0.8936022323880001,3.8885596111731138
"O=C(Nc1ccccc1Br)N[C@H](c1ccccc1)c1nnc(-c2ccccc2)o1
",5.4102,0.413699203946,2.5544523363319875
"Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1
",4.10262,0.891519302143,1.6417927305067683
"Cn1cc(/C=C/C(=O)c2ccc(F)cc2)cn1
",2.4553,0.5990302342480001,2.066602158763633
"CC(C)/C(=C\c1cc(Cl)c2c(c1)OCO2)CO
",3.1004,0.8895549336,2.847064617847103
"CN(CC1CCOCC1)C(=O)Nc1ccc(F)cc1OCC(F)F
",3.3599,0.843072964839,2.4883795318889863
"COC(=O)c1cc(S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)ccc1C
",2.36832,0.6287598230100001,3.1604903564318274
"C[C@@H](NCCS(=O)(=O)C(C)(C)C)c1nc2ccccc2s1
",3.1602,0.903895899373,2.9209798897320933
"O=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cccc(F)c1F
",2.8292,0.5465955823349999,2.293320582911852
"C[NH+]1C[C@@H](NC(=O)c2ccc(F)cc2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1
",2.2872,0.7045167614129999,3.8791986865013808
"CCc1noc(Cn2ccc(-c3ccsc3)n2)n1
",2.6053,0.721154126029,2.6216865435535968
"CCOc1ccc(-c2cc(CO)[nH]n2)cc1
",1.9677,0.8288985972239999,2.038244796418565
"CCOc1ccc(N(CC(=O)N[C@H]2C=C(C)N=N2)C2=[NH+][C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
",0.0526,0.6507609695359999,4.934702075029397
"Cc1sc2ncn(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c2c1C
",4.59954,0.447563113588,2.3360655777687978
"Cc1cc(NC(=O)[C@H](Sc2cccc(F)c2)c2ccccc2)no1
",4.59422,0.658477360393,2.5564897210632225
"CCCN(CC(F)F)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl
",3.22242,0.546004396631,2.647513640587567
"C[C@H]1CCN(C(=O)c2ccnc(OCC[NH+](C)C)c2)C[C@@H]1O
",-0.5522,0.7968832144910001,4.045299318954965
"CCN1CCO[C@@H](CSc2nnnn2CCO)C1
",-0.5218,0.726664883265,3.1068326980947054
"C[C@H](C(=O)[O-])[C@H](C)[NH+]1CC[C@H](N(C)C)C1
",-2.0203,0.6240336497869999,5.7445128881212435
"O=C(/N=c1\sccn1Cc1ccccc1F)c1cnc2n1CCCC2
",3.0109,0.716658190809,2.789951130802565
"C[C@@H](CCc1ccc(O)cc1)NC(=O)N[C@@H](CO)c1ccccc1
",2.7461,0.627355093888,2.7097090661810452
"CCCOC(=O)c1ccc(NC(=O)N[C@H]2CCCC[C@H]2O)cc1
",2.6784,0.724951442419,2.6713464806921827
"CCN(CC)c1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)c(O)c1
",3.20142,0.586809550618,2.5466795436348413
"CC(C)COC(=O)N1CCC([NH2+]C[C@@](C)(O)c2ccc(F)cc2F)CC1
",1.9927,0.8079593526809999,3.7593145755509503
"CC(=O)Nc1ccc(C)c(NC(=O)N2CCC[C@H]2c2ccc(C)c(C)c2)c1
",4.93926,0.774736835532,2.4884751866035337
"CC[C@H](OC1CCCC1)C(=O)Nc1cccc(C)n1
",3.06632,0.8763951925360001,2.7753109888028487
"Cc1cccn2cc(-c3ccc(NC(=O)C[C@@H](NC(N)=O)c4ccccc4)cc3)nc12
",4.04792,0.428222374474,2.689084907624608
"O=Cc1cc(Cn2nc(C(F)(F)F)cc2C2CC2)cs1
",3.7016,0.7845141679000001,2.925656774412417
"C[C@@H](NC(=O)c1ccoc1)C(=O)NCCOc1ccccc1
",1.5931,0.7679468175509999,2.4273648896445774
"C[C@@](O)(CNc1ccc2cc(C#N)ccc2n1)c1ccc(F)cc1F
",3.70428,0.739111456037,2.9514727686344617
"CC(C)[NH2+]CC1(C[C@H]2COc3ccccc32)CCCCC1
",3.475,0.862489916612,3.8443184441888536
"CCN(C(=O)CCCc1ccc(OC)c(F)c1)C1CC1
",3.1679,0.756119751761,2.009182368818012
"O=C1NC(=S)NC(=O)C1=CNC(=S)NCc1ccccc1
",0.0655,0.368179478877,2.5621163714100064
"COc1ccc(NC(=O)CCc2ccccc2F)cc1OC
",3.4142,0.8712646184939999,1.6328883695937044
"C[NH2+]CCc1c(C)nn(-c2ccncn2)c1C
",0.01484,0.8308365407930001,3.4128117741482478
"CCC(CC)(CC)NC(=O)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",3.0679,0.804292209074,4.0828603987686165
"Cc1cc(C(=O)NCCC[NH+]2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
",-1.26078,0.687626747752,3.5594294894636613
"Cn1cc(C[NH+]2CCC(c3nc[nH]n3)CC2)c(-c2cccnc2)n1
",0.5627,0.74942165695,4.1501125439683495
"O=C1NC(=O)c2c(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cccc21
",4.0377,0.495816135503,2.116302679953044
"O[C@H]1CCC[C@@H]1CNc1nc(Br)cn2ccnc12
",2.0647,0.914772373563,3.5924424887398487
"CCOCc1ccc(NC(=O)Cc2csc(-c3nc[nH]n3)n2)cc1
",2.6459,0.68540066927,2.687162474319688
"C[C@H](NC(=O)Nc1ccc(Cn2cccn2)cc1)C(=O)N1CCCC[C@@H]1C
",2.8424,0.8444617879809999,2.9234486981431687
"CC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@@H]2c1ccc(OCc2ccc(Cl)cc2)cc1
",3.4958,0.8406468222229999,3.4643229358129637
"Cc1cccc(N2C(N)=[NH+]C[C@H]2c2cc(Br)cs2)c1
",1.77562,0.883712968195,3.934693040084902
"Cn1cnc([N+](=O)[O-])c1C#N
",0.19998,0.435191481766,3.1939329622919246
"Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1Cl
",4.23122,0.6531809171549999,2.165310851561257
"C[C@@H](OCc1ccccc1)C(=O)NC[C@H](O)c1ccc(F)cc1
",2.5806,0.823042163938,2.589588137496916
"CCc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc3sccc3n12
",2.3182,0.546459720954,2.6562792072355097
"Cc1sc2nc(CN3CCOCC3)nc(NCc3cccnc3)c2c1C
",3.14744,0.735191826854,2.432184347763256
"CC(C)(C)c1n[nH]c2c1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2
",3.94418,0.7768368794830001,3.4610716812621405
"CC[C@H](CCO)NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.5307,0.553476970132,2.6972009175928484
"Cc1cc(C(=O)N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)on1
",3.50422,0.828418587413,3.333482168891912
"[NH3+][C@@H]1CCC[C@@H]([NH+]2CCCCC2)C1
",-0.3917,0.576803979358,5.957661892171274
"C[C@]1(C(=O)NCCCN2CCOCC2)Sc2ccccc2NC1=O
",1.328,0.626751636219,2.916856945143492
"Cc1ccccc1C[C@H]([NH3+])Cc1ccc(F)cc1
",2.52982,0.8543297347040001,2.8106750579972464
"C[C@@H](Sc1cc(-c2ccccc2)ncn1)C(=O)c1ccc2[nH]c(=O)[nH]c2c1
",3.6767,0.306379315695,2.8891882043550137
"COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@H]34)CC2)cc1
",2.6344,0.7539974987379999,4.899254046684766
"COc1ccc(-n2ncc(C(=O)NC[C@H]3CCN(c4ccccc4)C3)c2C(F)(F)F)nn1
",2.946,0.6211184323160001,2.9998139257413303
"CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1
",4.7259,0.55394793007,2.383570362421789
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2F)cc1
",2.94742,0.7549985776989999,2.024590536736806
"CCn1c(-c2nc(C(=O)N3CCCC[C@H]3c3cccnc3)cs2)cc2ccccc21
",5.5471,0.426679651446,2.929173956804401
"O=C(CCO)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1
",1.182,0.917101322283,2.491114026441988
"CC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)NC(=O)NC1=O
",1.7573,0.577612196326,2.427423487564853
"C[C@@H]1OCC[C@H]1C(=O)N(C)CC(F)(F)F
",1.4321,0.7184256286249999,3.655085625338834
"CC1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
",1.8467,0.431499050739,2.2618887520628568
"Cc1cc(Br)cc(N)c1Oc1ncccc1C#N
",3.3987,0.845949280634,2.5188212721457606
"CCS(=O)(=O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1
",2.6493,0.619921596779,1.9646353990725702
"Cc1cccc(N2CCN(C(=O)CN3C(=S)NC(C)(C)C[C@H]3C)C[C@H]2C)c1
",2.77942,0.801663935296,3.485933146127616
"COc1ccccc1[C@@H](C)N(C)C(=O)NC1CCC([NH+]2CCCCC2)CC1
",2.7776,0.827601462225,3.912324337452685
"CS(=O)(=O)N1CCc2cc(NC(=O)Nc3ccc(Cl)cc3F)ccc21
",3.4452,0.833705833047,2.1453107679492174
"CC(C)NC(=O)[C@@H]1CCC[NH+](C2CCN(CCc3ccccc3)CC2)C1
",1.513,0.8165901663580001,3.8918626113831927
"Nc1ccccc1NC1=CC(=O)NC1
",0.6944,0.610144107151,2.872976739538293
"C[S@@](=O)c1ccc(C(=O)[C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cc1
",3.98128,0.71903147863,3.5119754993131678
"CC(=O)N(c1ccc(F)cc1)c1nc(CNC2(C)Cc3ccccc3C2)cs1
",4.6139,0.6556170265910001,2.7125650446626643
"Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)sc2nc1=O
",1.3948200000000002,0.527586707735,2.459642398800881
"C[C@@H]1C[C@H]([NH3+])C[NH+](CCC(=O)[O-])C1
",-3.3384,0.496795104349,6.706898639100291
"Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1
",1.25712,0.79317224817,1.9499322526682032
"COc1cc(CN(C)Cc2cccn2C)cc(Br)c1OC(F)F
",4.0296,0.689902201671,2.5082650476991084
"Cc1cccn2c(C[NH+]3CCC(NC(=O)NC4CCCCC4)CC3)cnc12
",1.82192,0.774060749696,3.5070665655381195
"CCCn1c(Cc2cncc(NC)n2)nc2ccccc21
",2.8688,0.7750613579100001,2.4167702282505807
"CCn1c([C@H](C)[NH2+][C@H](C)C(=O)Nc2ccccc2)nc2ccccc21
",2.7078,0.72297222604,3.4083675563626965
"C[C@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)[C@@H]2CCS(=O)(=O)C2)C1
",0.7983,0.8081501125030001,4.481501339513744
"O=[N+]([O-])c1cc([C@@H](O)CBr)ccc1OCc1ccccc1
",3.6021,0.477478674901,2.5198895857452683
"Cc1cccc(NC(=O)C(=O)N[C@@H]2CCC[C@@H](C)C2)c1C(=O)N1CCCC1
",2.86442,0.7961072981530001,2.9620264440814417
"CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1
",3.0085,0.7899267867249999,2.9343482439951436
"O=C([O-])c1ccc(C[NH2+]CC2CC([O-])C2)nc1
",-2.3526,0.654625812846,4.5757451415786905
"CN(CC(=O)N1CCCCCC1)c1nn2c(NC(C)(C)C)c(-c3cccc(F)c3)nc2s1
",4.6461,0.5763940112979999,2.7776402039343977
"C[C@H](C(N)=O)N1Cc2ccccc2OC1=O
",0.8748,0.81583650877,2.9314935043096475
"O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Br)c1
",3.7497,0.685641651313,2.233536826642513
"CC(=O)C[C@]1(O)C(=O)N(CCCOc2cccc3ccccc23)c2c(Cl)cccc21
",4.4756,0.544269085294,2.8661901353317583
"CC(C)[C@@H](CO)NC(=O)C(=O)Nc1cc(Br)c(=O)n(C)c1
",0.2194,0.6855235603309999,3.0917836144284507
"C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc2c(c1)OCO2
",3.3193,0.435413308097,2.4398254280318152
"CC(C)[C@H]1C[NH+]([C@@H](C)c2nc(-c3ccccc3)no2)CCS1
",2.4539,0.939840840903,4.524158070454043
"COc1ccc([C@H](NC(=O)c2ccncc2Cl)C2CCOCC2)cc1
",3.6413,0.86068081972,2.6860696917113844
"FC(F)(F)c1ccc(N2CCC[C@H]([NH2+]C3CCC3)C2)nc1
",2.1851,0.930788772514,3.753185283268087
"COc1cccc2c1N(C(=O)c1ccc(-n3cncn3)cc1)CCC2
",2.8689,0.733217463708,2.2633572424990884
"CN(CCC#N)C(=O)[C@H]1CSCN1C(=O)c1ccc(C(C)(C)C)cc1
",2.87128,0.8227432581659999,2.9791581532498466
"CCn1cnnc1[C@H]1CCCN(c2ncccc2C(=O)NC)C1
",1.4366,0.933277786687,2.9861253613757115
"COC[C@@H]([NH2+][C@@H]1CCc2sc(Cl)cc21)C1CC1
",2.3772,0.8756150224439999,4.714720049913934
"O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCCN1CCOCC1
",-0.2777,0.5678490751799999,3.2117121446493595
"CCNS(=O)(=O)[C@H]1CCN(Cc2cn3ccccc3[nH+]2)C1
",0.267,0.882267563471,4.2620351528899905
"Cc1cc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC2)nc(C(C)C)[nH+]1
",1.85702,0.863958397804,3.3250176419715065
"COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OCCCO3)c1
",4.8396,0.465641810861,2.145187680013505
"Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4ccc(F)cc4)nc3c12
",3.94524,0.464825625726,2.4814656643207837
"CC(C)N(CC(F)F)C(=O)Cc1ccc(O)cc1Cl
",3.0902,0.894286214684,2.5558467896783625
"Fc1ccc2oc(C[NH2+]C[C@@H]3CN4CCCC[C@@H]4CO3)cc2c1
",1.8886,0.941490745531,4.101740695798344
"CCc1ccccc1N[C@@H]1CC(=O)N(c2ccc(O)cc2)C1=O
",2.6986,0.8481972764910001,2.5165607137156787
"CCN[C@@]1(C(=O)OC)CC[C@H](Oc2ccc(CC)cc2)C1
",2.7016,0.8150387338480001,3.144888173903203
"NC(=O)[C@]1(c2ccccc2)O[C@@H]1c1ccccc1
",2.1387,0.837152494726,2.9472303585623347
"CN(Cc1ccc(C[NH2+]C2CC2)cn1)c1ccccc1
",1.9438,0.873215012865,3.0803038590519147
"CCOc1ccc(C(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
",4.0884,0.691766072456,2.3820728356404435
"COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl
",3.1883,0.6661064492109999,3.3229887112188106
"O=C(C[NH+]1CCN(Cc2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2
",1.878,0.620379098328,3.1896354761776493
"Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4ccccc4C(C)C)C3)ncn2)n1
",4.25764,0.64289491735,2.8855331731231537
"CCCC(=O)NC1CCCCC1
",2.2354,0.691070657649,1.6918144120865717
"COC(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)c1
",3.788,0.749953286222,1.8253086985088185
"C[C@@H](C(=O)c1cc(F)c(F)c(F)c1)c1ccncc1
",3.4853,0.613933056546,2.7587449138521603
"CCCc1cc(NC(=O)N2CCC[C@@H]2C[C@@H](O)c2cccs2)n(C)n1
",3.5541,0.8056710102060001,3.508906234585883
"CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(F)cc4)cc3)nn12
",3.3588,0.454476405184,2.3997826195002663
"[NH3+][C@H]1c2ccccc2CCC[C@H]1[S@@](=O)c1cccc(F)c1
",2.6214,0.8491231035410001,3.888632069963194
"CCC[C@]1(c2occc2Br)CCCCC[NH2+]1
",3.1749,0.8958064859970001,4.525717767003477
"C[C@H](c1ccc(F)cc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
",3.44729,0.538365698516,2.9501371246654724
"C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(I)cc1
",3.6478,0.7260127844550001,2.4593859221207595
"O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cc(N3CCCC3)ncn2)CC1
",2.1596,0.854071936676,2.3279100020221186
"FC(F)(F)c1cc(-c2ccco2)nc(NC[C@H]2CCCO2)n1
",3.3463,0.920391868615,2.95687258195227
"C[C@H](Sc1nnnn1Cc1cccs1)C(=O)N[C@H]1CCCc2ccccc21
",3.4573,0.629102153455,3.124749354448888
"O=C1c2ccccc2C(=O)N1SSN1C(=O)c2ccccc2C1=O
",2.7902,0.475310496883,2.558147930301681
"C[C@H]1C[NH2+]CC[C@@H]1c1ccc2ncccc2c1
",1.9216,0.796873835565,4.015114165298551
"Cc1cccc(C)c1NC(=O)C[NH+](C)Cc1nnc(C)n1C
",0.39376,0.8581551543289999,3.6892571973368846
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
",4.0985,0.807806514882,2.228009916829391
"C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCCC1)C[C@@H](C)O
",4.0651,0.791603766214,3.108673289124135
"C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)C1
",3.3499,0.851419778881,2.4631904934448645
"COc1cccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
",4.3607,0.671921266635,2.075129704104828
"Cc1cc(=O)oc2cc(NC(=S)N3C[C@@H](C)O[C@H](C)C3)ccc12
",2.90742,0.634668246403,3.111710789124136
"Cc1cc(C(=O)N2CCC[C@H](n3cncn3)C2)nn1C
",0.79732,0.82513238155,3.04294599181687
"Cc1cc(NCc2ccc(CN3CCCC3=O)cc2)[nH+]c2ccccc12
",3.69682,0.74445138008,2.98383151375516
"Cc1ccc(F)c(N[C@H](C)C[C@@H]2CCCCC[NH2+]2)c1
",2.83062,0.854919868832,4.0383988859568705
"CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
",4.5384,0.592646327747,3.39919762362068
"Cc1ccccc1[C@H]1Nc2c(ccc([N+](=O)[O-])c2C)[C@@H]2C=CC[C@@H]12
",5.03814,0.459360326219,3.4872283123445724
"C[C@@H]1C[C@@H](N2C[C@@H]3C[NH2+]C[C@@H]3C2)CS1
",0.0054,0.680663093286,5.711645807455707
"CCCNS(=O)(=O)c1cc(C)c(C)cc1OCCC
",2.78054,0.8328603670229999,2.0496190792711233
"CC[C@H](C#N)[C@H](O)c1cccc(F)c1
",2.40888,0.8007596040809999,3.1831472622675414
"O=C([O-])c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
",2.8457,0.583135836906,2.1700892754474896
"CCn1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])n1
",0.0297,0.8067658630769999,4.779202044193809
"Cc1cccc(C)c1NC(=O)CNC(=O)NCC[NH+]1CCC(C)CC1
",0.8559399999999999,0.625697381941,3.3114984889238954
"COc1ccc(-c2csc(NC(=O)Cc3ccc(OC)c(OC)c3)n2)cc1
",4.0171,0.642535190036,1.8791621256741864
"C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.13699999999999998,0.627782962989,4.046466169224152
"C[NH+](Cc1cccc(C2=NC(=O)[C@H]3CCCC3=N2)c1)C[C@@H]1Cc2ccccc2O1
",2.2329,0.856243392767,4.516549253405191
"C/[NH+]=C(/NCCC(=O)N(C)Cc1ccccc1)N1CCC[C@@H](C)C1
",0.423,0.620367883672,3.2602992233256667
"CC1CCN(C(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)CC1
",5.4917,0.546789334062,2.358030962797024
"Cc1cc(C)c2nc(C3CC3)cc(C(=O)NCCCc3nc(C)no3)c2c1
",3.78306,0.65312221288,2.5026563262104915
"O=C(NC1=c2ccccc2=[NH+]C1)Nc1ccc2c(c1)OCCO2
",-0.8985,0.7056836729699999,3.169639094240802
"COc1ccccc1C(=O)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1
",3.9778,0.493802301334,3.105377121007603
"CS(=O)(=O)N1CCC[C@H](CN2C[C@@H]3C[NH2+]CCN3C2=O)C1
",-1.6588,0.717978397871,4.429799516797595
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(OCc3ccncc3)cc2)C1
",2.0798,0.807582947031,3.816323534460116
"O=C1[C@H](N2CCCC3(C2)OCCO3)CCN1c1c(F)cccc1F
",1.909,0.831112226954,3.778309848838768
"O=C(Cc1csc(N2CCCC2=O)n1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",0.1383,0.833754816613,4.615816967806758
"CCCNC(=O)CNC(=O)/C=C/c1ccc(C)cc1C
",1.95904,0.783394549109,2.0284688023844453
"O=C(CN1C(=O)CCC1=O)NC[C@H]1COC2(CCCCC2)O1
",0.3274,0.773610904316,3.487300927596904
"CCc1ncc(CN(C)C(=O)c2ccccc2[N-]S(=O)(=O)CC)s1
",3.3326,0.738783861372,3.377457978815194
"C=CCOC(=O)COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1
",3.6744,0.267320830312,2.4934180398938266
"Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)NC1CCCCC1
",1.8791,0.7190112269300001,2.3022393356175077
"Clc1ccc(-c2onc3c2CCCC3)cc1
",3.8738,0.7232645776019999,2.2073808812403115
"Cc1ccc(C(N)=O)cc1NC(=O)N[C@H]1CCCC[C@@H]1OCCC(C)C
",3.58932,0.675411187992,2.974212765229346
"CCCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
",2.02,0.926834606387,3.0430553882718905
"[NH3+]C1CCC(C[NH+](Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1
",0.0593,0.819238140562,4.752156615173087
"Nc1ccccc1C(=O)c1ccccn1
",1.8948,0.595514553844,1.819003601809284
"Cn1nc2c(cc1=O)C[NH+](Cc1ccc(OCC(F)F)cc1)CC2
",0.5654,0.885008830517,4.105596734637883
"CCc1n[nH]c(Sc2nc(-c3cccnc3)nc3ccccc23)n1
",3.5235,0.561879474252,2.6541877335674826
"C[C@H](c1cccnc1)[NH+](C)CCC(=O)N1CCN(c2cccc[nH+]2)CC1
",0.2103,0.826050422485,4.616042303690887
"Cc1ccc2c(c1C)[C@H](N[C@@H]1CCN(C3CCCCC3)C1=O)CCO2
",3.65024,0.8874118982439999,3.3856979734807906
"C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cccc(F)c21
",2.9991,0.563512413637,2.6945567018762815
"CC(C)CCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
",1.095,0.7805053599840001,2.7399260322330954
"COc1cc(C)c(NC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)cc1OC
",4.47844,0.675862174166,2.369686130436546
"O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1N1CCCC1
",3.948,0.740594048759,3.396042755579243
"CCCOc1ccc2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)oc2c1
",3.7423,0.391246107495,2.1189247472631223
"CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCS1
",2.7324,0.903847283851,3.1646664321032567
"CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1
",4.4837,0.758515687193,2.5699645139626317
"CCOC(=O)[C@H]1CCC[NH+]([C@H](C)C(=O)Nc2ccc(CC)cc2)C1
",1.4340000000000002,0.782457290094,3.9864242500767273
"CCNC(=O)C[NH2+]C[C@H]1CCCN(S(C)(=O)=O)C1
",-1.6425,0.648073371749,3.862004211196988
"O=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1ccc(F)cc1
",3.88,0.501801349535,2.2958197001880176
"Cc1ccccc1CCC(=O)N(C)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21
",3.56802,0.798143927538,3.032403136527438
"C[C@H]1CCC[C@@H](C)C1NC(=O)c1ccc(=O)n(C)n1
",1.3348,0.8849759358499999,3.370400351635424
"CC(C)C[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2ON1c1ccccc1
",3.4067,0.747878752572,3.2984741616187967
"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc(Cl)c2)nc1C
",3.48532,0.370172036998,3.172512641247449
"O=C1C[C@@H](n2nnn(-c3ccccc3)c2=S)[C@@H]2CO[C@H]1O2
",1.05369,0.7829986463840001,4.425993693774277
"COc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2C)nn1
",3.31032,0.631270585069,2.273335664879065
"CC(C)N(CCO)c1nc2ccc(N)cc2o1
",1.6171,0.794258559228,2.6933340122824543
"FC(F)Oc1ccc(N[C@@H]2CCO[C@]3(CCSC3)C2)nc1
",3.1496,0.911503428144,4.2530522874198615
"COc1cc(Br)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
",3.3939,0.707872981837,2.156690884914944
"CCc1nc([C@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3cccc(C)c3)C2)no1
",3.45012,0.8377499537530001,3.368841993399976
"C=CCc1cc(N)ccc1Oc1ccncc1Cl
",3.838,0.650140029738,2.4014118060824132
"Cc1n[nH]c(C(=O)NC2C(C)(C)C2(C)C)n1
",1.27752,0.800570530818,3.2877976310706583
"O=c1cc([C@@H]2CC[NH+](CC3=CCCOC3)C2)nc(-c2ccncc2)[nH]1
",0.5508,0.81380702417,4.723158004665822
"COc1ccc([C@H](C#N)N2CCN(C(=O)[C@@H]3CN(C)CCO3)CC2)cc1
",0.73468,0.80407928264,3.243346237162819
"C[C@H]1CN(S(=O)(=O)NCCc2ccccc2)C[C@@H](C)O1
",1.1727,0.898702454165,2.8306990711571234
"CCN(CC)c1ncc(CN[C@H]2CCCc3ccc(F)cc32)s1
",4.2956,0.8191495182490001,3.0068505362008846
"CCC(C)(C)O[C@H]1CCC[C@@]([NH2+]C2CC2)(C(=O)OC)C1
",1.7718,0.761911113931,4.711591378849432
"CC(C)(C)c1ccccc1S(N)(=O)=O
",1.6315,0.7769909522149999,1.9689844318459822
"COC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccccc1
",0.6317,0.770795025588,2.719836522635924
"CN(Cc1ccccc1Cl)C(=O)c1ccc(-n2cnnn2)cc1
",2.5879,0.736671164164,2.054560751994813
"NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1
",2.3348,0.770490748661,2.5152052901382347
"C[NH+](C)CCN(Cc1cccs1)C(=O)c1c(O)cc(F)cc1F
",1.5188,0.844731134094,3.3698101026441645
"COc1ccccc1-c1ccc(N[C@@H](C)c2csc(C)n2)[nH+]n1
",3.50932,0.761110423644,3.680663123613472
"C[C@@H]1CCN(C)c2ccccc2N1C(=O)c1nccn2ccnc12
",2.6045,0.689259034014,3.162130523738808
"COc1ccc2[nH]cc(CCNC(=O)COc3cc4oc(=O)c5c(c4cc3Cl)CCC5)c2c1
",4.1627,0.383266172149,2.545273919892047
"CCn1nc(C)c(C(=O)Nc2cc(C)ccn2)c1C
",2.47556,0.918925229917,2.178392434648778
"O=C([C@H]1CCS(=O)(=O)C1)N1CC=C(c2c[nH]c3ccccc23)CC1
",2.2183,0.910436835309,3.0238275137053643
"COc1ccccc1NC(=O)C[C@@H]1C(=O)N(C)C(=S)N1NC(=O)c1ccccc1
",1.7963,0.7084075811480001,2.7362517531243444
"COc1cc(OC)cc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(Cl)ccc3s2)c1
",4.25432,0.488013200443,2.4874829596402304
"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)CCOc2ccc(Cl)cc2)CC1
",1.9202,0.790499728687,2.426737407590606
"COc1ccccc1CNC(=O)C1CCC(C/N=c2/c(O)c([O-])c2=[N+]2CCOCC2)CC1
",0.1759,0.638031285012,3.405166591894265
"O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",4.1812,0.455258307689,2.2812483189870143
"COc1ccc(N[C@@H]2CC[C@@H]([NH3+])C2)cc1OC(F)F
",1.8715,0.8662692450399999,3.5937613920042817
"CC(=O)Nc1nc(CSc2nnc(OC(C)C)s2)cs1
",3.0325,0.8113580027860001,2.678572114072756
"CC[NH2+][C@H](C)c1cc(F)ccc1OCc1ncnn1C
",1.1775,0.8742761076090001,3.6708760091679387
"c1ccc2cc(OCC[NH+]3CCCC3)ccc2c1
",1.8973,0.869567390936,3.285989784966274
"C=C(C)COc1cc(C[NH+]2CCN(c3cc(C)[nH+]c(C)n3)CC2)ccc1OC
",1.38114,0.740964676386,4.1567296478759035
"CCCCCC[C@]1(C)NC(=O)NC1=O
",1.5549,0.524703855357,2.916763008838217
"COc1ccc(Cl)cc1Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
",2.2221,0.593836585543,2.3744177369703556
"COc1cccc(-c2noc(CNc3ccc(C)cc3)n2)c1
",3.66572,0.757063898246,1.873514703340604
"CCCCCC(C)(C)C(=O)Nc1ccc2oc(=O)[nH]c2c1
",3.6661,0.7756006212729999,2.418339641652329
"O=C(COc1ccccc1F)N/N=C\c1cccc([N+](=O)[O-])c1
",2.263,0.503221084937,2.001346400192769
"CCNC(=O)CN(CC)C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",2.0863,0.8270073332269999,2.6712109610173
"COc1cccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2cc(Br)ccc2F)c1
",2.7628,0.622069949955,3.793746734637884
"CCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
",2.8782,0.5294012941139999,2.038146973914662
"COC[C@](C)(CCO)[NH2+]CC#Cc1ccc(C(F)(F)F)cc1
",1.4078,0.787787347813,3.926134889644577
"COc1ccccc1/C=C(\C#N)C(=O)Nc1sc(=S)c2c(c1C#N)CC[C@@H](C)C2
",5.02835,0.407579103257,3.2234261120987053
"N#C[C@@H](C(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2[nH]1
",1.99388,0.789602348601,3.5984340017786365
"Cc1cccc2cc(C(=O)N3CCC[C@@H](c4[nH+]ccn4CC(N)=O)C3)oc12
",1.86192,0.767210222861,3.7754937680221166
"CN(C)C(=O)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1
",2.1426,0.881342899083,2.050788917303608
"O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1
",3.8865,0.6789636387160001,2.2144998523549706
"CSC[C@H]([NH3+])[C@@H]1CCO[C@]2(CCOC2)C1
",0.5456,0.787673588911,5.31219403102532
"COCC[C@@H](C)NC(=O)Nc1cc(F)ccc1OC
",2.3808,0.834503871424,2.345112369473462
"COc1ccc2c(c1)[C@@H]([NH2+]C1C(C)(C)C1(C)C)CCO2
",2.5168,0.919116490354,3.771539379131308
"CC(C)CC(=O)NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1
",2.1145,0.725750224261,3.3751830865833004
"O=C(Nc1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.1515,0.687734357904,2.4397545532096707
"CCc1cccc[n+]1[C@@H](C)C(=O)NCc1ccc(C)cc1
",2.72232,0.836882751202,2.934621789135102
"CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1Br
",2.7566,0.899156803598,2.3507545785464394
"Oc1ccccc1N1CCN(Cc2c(O)ccc3ccncc23)CC1
",2.9682,0.763065078487,2.2455488125728493
"Cc1ccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c(Br)c1
",2.90822,0.256124915884,2.2767970555746366
"C[C@H]1CCc2nc(C[NH+]3CCC(N4CCCNC4=O)CC3)sc2C1
",1.2305,0.8726663045190001,4.3464796111731125
"O=C(c1c[nH]c2cccc(F)c12)N1CCC[C@@H]([NH+]2CCCC2)CC1
",1.9804,0.8731190206270001,4.0097095012830035
"C=CCCCN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O
",2.0173,0.468312092336,2.8649701442000737
"COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@]12C
",5.5797,0.455886846026,4.525069954182201
"C/C=C(/C)C(=O)Nc1ccc(C(N)=O)cc1
",1.6902,0.763680323285,1.9731842535236448
"COc1ccccc1OCCNC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
",2.1155,0.699790832815,2.5659653849132558
"Cc1cccc(Nc2scc(-c3ccc(Cl)cc3)[n+]2C2CCCCC2)c1
",6.91322,0.487130550937,2.721195481366495
"Cn1ccnc1SCC(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C
",5.0337,0.547782682909,3.0465387241479007
"N#CCCN1CCN(c2cc(Cl)c(C#N)cc2F)CC1
",2.38646,0.858629928733,2.402880355830998
"CN(CCC[C@H]1CCCO1)C(=O)c1c[nH]nc1-c1cccc(F)c1
",3.247,0.869638949805,3.161484369892655
"CC(C)Oc1ccc([C@@H]2CC(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
",3.5869,0.7527585399600001,2.612392175767635
"CCCNC(=O)c1ccccc1NC(=O)c1ccoc1C
",2.98012,0.878437192074,1.860170347941949
"CC1C[NH+]([C@H]2COC[C@@H]2C(=O)[O-])C1
",-2.7141,0.534666305311,5.676046322477808
"Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c1
",5.26244,0.543129357473,3.0904342963502116
"CCSCCC(=O)N1CCC(O)(C(F)(F)F)CC1
",2.0454,0.8074259390940001,2.8228471567611457
"CN(C(=O)c1ccc(-n2cccc2)nc1)C1CCCCC1
",3.277,0.852165596994,2.2827916658293947
"COc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=S
",0.7705,0.361776763507,2.262766916288717
"CCc1cc(C#N)c(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
",3.34268,0.6787508081820001,2.254451312739862
"CC(C)(C)c1cnc(C[NH+]2CC[S@](=O)C(C)(C)C2)o1
",0.8979,0.891360080088,5.245503712502873
"C[C@H](Cl)CCc1c[nH+]cn1C1CC1
",2.197,0.664739525749,4.682665897851262
"CCc1ccc(C(=O)C2([NH+]3CCCCC3)CCCC2)cc1
",2.8133,0.8390433736059999,3.5615543392215763
"Clc1ccc(CSc2nnc(Cn3cnc(Cl)c3Cl)o2)cc1
",4.5669,0.584580477995,2.4888222582856567
"O=C(NCCCc1ccc(F)cc1)c1cccc(N2CCCC2=O)c1
",3.3151,0.805780840999,1.8792012361766428
"C=C(C)CN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3
",3.915,0.444501809923,3.2228556373060964
"NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)c1
",1.7334,0.828111927476,3.1394230509095515
"CSCC[C@H]1NC(=S)N(c2ccc(Cl)c(NC(C)=O)c2)C1=O
",2.6412,0.790443407752,3.0147602742599617
"c1ccc(Cn2ccnc2C[NH+]2CCC[C@H]3CCC[C@@H]32)cc1
",2.2788,0.920357007976,4.25734348503946
"Nc1ccc(CN(c2cc[nH+]cc2Cl)C2CC2)cc1
",2.9053,0.864168174347,3.3641002255757995
"COc1ccc(N2C(=O)N=C([O-])/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1Cl
",4.20424,0.517614254623,2.8900789152206032
"Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccccc1
",5.00932,0.525050018711,2.420599852354972
"C[C@H]1CN(S(=O)(=O)N(C[C@@H](C)O)c2ccccc2)C[C@@H](C)O1
",1.2278,0.892999578374,3.4129456528716284
"C[C@@H]1CCc2c(sc3nc(CN(C)CCS(C)(=O)=O)nc(N)c23)C1
",1.8747,0.872095281486,3.2103974133709148
"CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
",2.7386,0.632082106927,2.967364272521486
"CNC(=O)/C(=N/Nc1ccc(OC)cc1)C(N)=S
",0.4952,0.418320503734,2.476392192082967
"CCC[C@@H](C#N)NC(=O)c1cn(C)nc1C(F)(F)F
",1.86098,0.916470322731,3.1936172452131064
"Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)[NH+]3CCCCC3)c(=O)[nH]c2cc1C
",1.93094,0.51857326729,4.035888312983294
"Cc1ccc(-c2nc(NC(=O)[C@H]3CCC(=O)O3)sc2C)cc1
",3.07104,0.873139647751,2.7396574454758422
"CC(=O)N[C@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O
",1.01,0.763270025389,3.761971560082317
"COc1cc(C)c(NC(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc1OC
",4.69232,0.779351466307,3.5812811905138044
"O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccccc2F)CC1
",3.9116,0.680823559821,1.942265521852324
"Cc1ccc([C@H]2C[C@H]2C(=O)Nc2ccc(F)c(C#N)c2)s1
",3.8095,0.908108169902,3.136695475076605
"O=C(OCc1cnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC=CC1
",3.2592,0.35766474157300004,2.6656502624843235
"C[NH+](C)C(C)(C)COc1c(C[NH3+])cnc2ccccc12
",0.2786,0.8427815558830001,3.817089781405423
"CCOC(=O)C1=C(C)N(C)c2sc(-c3ccccc3)c([O-])[n+]2[C@H]1c1cccc(OC)c1
",3.6611,0.439082921113,3.4681961644421806
"O=C1NC[C@H](C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)N1
",1.3874,0.750674685194,3.27176269184238
"CC[C@@H]1CC[C@H]([NH+]2CCC(N3CCCC3)CC2)C1
",1.7082,0.808553899296,4.53006604573438
"CC(C)[C@@](C)(O)CNC(=O)N[C@@H](C)c1nc(C(C)(C)C)no1
",2.1343,0.775922893719,3.614215944693334
"COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2ccccc2)C3)cc1
",2.7303,0.8672240230220001,2.7439386925050986
"COc1ccc2c(c1)N(C(=O)Cc1ccc(-n3cnnn3)cc1)CCO2
",1.639,0.7166514823350001,2.3360483153745917
"C[C@@H](C1CC1)N(C(=O)COc1ccccc1CO)C1CC1
",2.3472,0.838854113072,2.7386427125716875
"CC(C)(C)NC(=O)c1cccc(NC(=O)CCCCl)c1
",3.1724,0.8083181918179999,1.9092440005196425
"Cc1ccc(CC(=O)Nc2nc3c(s2)COCC3)cc1
",2.70542,0.940178197931,2.2882943099802957
"O=C(CCn1c([C@@H]2CC(=O)N(C3CCCC3)C2)nc2ccccc21)N1CCCCCC1
",4.0875,0.702114078295,2.8584742301430577
"C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1c(N)cccc1Cl
",1.7794,0.845951042934,3.210655543412709
"COC(=O)C1CCN(C(=O)COc2ccc(F)cc2Cl)CC1
",2.2695,0.796805517256,1.9400212134288743
"O=Cc1cnc2c(-c3cccs3)cnn2c1
",2.2703,0.634470803366,2.7745046128278736
"C=C(C)C[NH2+]C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
",0.9578,0.776720638662,3.8026450416953907
"Cc1nc2c(C)cccn2c1C(=O)C1=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1
",0.61534,0.585242697645,4.096966211916694
"CCCN(CC(=O)N(C)C)c1nc2ccc(N)cc2o1
",1.7146,0.847985445007,2.6209759352515767
"COc1ccc(Cl)c(NC(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
",3.2149,0.8804890350579999,1.96302783422648
"CC(=O)OCC1(COC(C)=O)CC[C@H]2O[C@H]2C1
",1.0503,0.551721844051,3.692107140748632
"Cc1ncc(Cl)c(C(=O)Nc2ccc(Br)c(C)n2)n1
",3.1566400000000003,0.8981888767910001,2.436844209796705
"CC(C)[NH+]1CCCC[C@@H]1CCn1cnc2c(F)cccc2c1=O
",1.7715,0.939953563742,4.182571096076799
"Nc1ncn(C[C@@H]2C[C@H]3CC[C@@H]2C3)n1
",1.2965,0.776673754343,4.414003211551702
"C[C@@H]1C[C@H](NC(=O)N2CCC(n3cncn3)CC2)CN1c1ccccc1
",2.292,0.9200080304,3.2631123603710472
"COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)c(F)c1F
",5.0506,0.366628118983,2.595751561197339
"COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1Cl
",3.8749,0.627940863501,1.9118407160748845
"Cc1ccc(OCc2n[n-]c(SCC3=NC(=O)C4=C(c5cccs5)CSC4=N3)n2)cc1
",4.01262,0.468636270051,4.002616467761315
"Cc1ccc([C@@H](C)NC(=O)Nc2ncn(CC(=O)N(C)C)n2)o1
",1.15042,0.8704000586660001,3.0387417449920933
"C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
",1.8437,0.650193240538,4.842802983459287
"Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C
",1.7443400000000002,0.677255514457,3.3693663329981263
"C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)nc1
",2.0779,0.465559855518,2.501912835524095
"Cc1cnc(S(=O)(=O)C[C@@H]2CC[NH2+]C2)nc1Cl
",-0.20458,0.632688064701,4.5506072959677715
"OCC[C@H]1C[NH2+]CCN1Cc1ccc(F)c(F)c1
",0.0948,0.824251233648,3.789475962974622
"Cc1c(-c2noc(C(=O)NCC[NH+]3CCC(C)CC3)n2)oc2ccccc12
",1.83582,0.721541328758,3.598547263613169
"Cc1nc(CCCO/N=C(/N)CN2CCc3ccccc32)cs1
",2.73562,0.365005852509,2.6817195663148197
"CC/C(=C\c1c(F)cccc1Cl)C[NH2+]C1CC1
",2.9983,0.823463108192,3.643919609663797
"CCn1nc(C)c(C[NH+]2CCC[C@@H](CNC(=O)c3ccccc3)C2)c1C
",1.7447400000000002,0.835637237,3.9146826196992017
"CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccs2)NC(=O)N1
",3.7772,0.722132569248,2.6933334947807666
"C=CCn1c(=C(C#N)C#N)s/c(=C\c2cccc(OCC)c2)c1=O
",1.52116,0.7824093761929999,2.7744762023826706
"COCCNC(=O)c1cc2cc(OC)ccc2oc1=O
",1.1778,0.663713342226,1.967952883303525
"CC1(C)CCC[C@@H]1[NH2+]Cc1ccn(C2CCCC2)n1
",2.6403,0.886088884288,4.078354252206113
"COc1ccc(OC)c(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1
",4.1019,0.5112327639509999,2.4578308569442093
"CCCN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",3.6017,0.8369600894820001,3.7242883463283634
"C[C@H](NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1
",3.3913,0.851327340575,2.2432646749889766
"O=C([O-])CNCC[NH+]1CCCCCC1
",-2.2152,0.524696501098,4.778747508769062
"C[C@@H](Cc1cccnc1)NC(=O)Cn1nnnc1C[NH+]1CCCCCC1
",-0.2256,0.737726143097,3.93286110289314
"O=S(=O)(NC[C@@H]1CCCN(c2ncccn2)C1)c1cc(F)c(F)c(F)c1
",2.0888,0.800142386372,2.8854168596454013
"COc1ccc2[nH]cc(C(=O)[C@@H](C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
",4.5887,0.574205258285,2.7617622121875383
"C[C@H]1CCCCN1C(=O)CCC(=O)/N=C1/N=N[C@H](C(F)(F)F)S1
",3.1376,0.774117708931,4.1245010707175425
"CC(C)C(=O)NCC[NH2+]Cc1ccc([O-])c[nH+]1
",-1.5901,0.620942695627,5.066022719320097
"COc1ccc(F)cc1NC(=O)N(C)CCS(C)(=O)=O
",1.3426,0.9002896573370001,2.1408202946657493
"COc1ccc(OC)c(S(=O)(=O)[N-]c2cccnc2C)c1
",2.80132,0.842892649595,3.0351141774613466
"CC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
",3.7934,0.592328530498,3.291801416854323
"CCC[NH+](CCCc1csc(C)n1)[C@H]1CCS(=O)(=O)C1
",0.8661200000000001,0.8242374718629999,4.66646912610218
"Cc1cc(C)c(O)c(NC(=O)C[C@H]2CCC[NH2+]2)c1
",1.06344,0.710824709509,3.9020298815266585
"CC1(C)CO[C@@H](c2ccccc2)CN1Cc1ccncc1
",3.4337,0.844192782552,2.809815543810545
"Cc1nc(N2CCN([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)sc1C
",2.89134,0.7989347037469999,2.857261330507372
"Cc1noc(C2CN(C(=O)COc3ccccc3C)C2)n1
",1.69124,0.862521649623,2.180711156286145
"O=C(CCCNC(=O)c1cccs1)NC1CCC([NH+]2CCCCC2)CC1
",1.7543,0.637982964436,3.419781311326009
"Cc1ccc2c(C(=O)N3CCCC[C@@H]3C)cc(-c3cncnc3)nc2c1C
",4.32324,0.654267256542,2.8731075542359026
"O=C(NCC(c1ccccc1)c1ccccc1)c1ccco1
",3.8415,0.751336086742,1.8046973216837987
"C=CCOc1ccccc1[C@@H](C1=C(C)N=N[C@@H]1O)c1c(C)n[nH]c1[O-]
",2.54662,0.7872800948980001,4.340057808645627
"Cc1ccc2[nH]c(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2c1
",4.55028,0.388076125051,2.5730658403805307
"COc1ccc(N2CCN(Cc3nnc(-c4cccs4)o3)CC2)cc1
",3.1289,0.6907727569930001,2.1014940636194708
"CC(C)(C)OC(=O)c1cccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1
",3.03,0.822743557013,2.8409685344601168
"[NH3+]C1(CC(=O)Nc2cccc(-n3cnnn3)c2)CCC1
",0.1555,0.8493420676510001,2.9568615443792923
"CC[NH+]1CC[C@H](NCc2cnn(C)c2C)[C@@H]1c1ccc(Cl)c(F)c1
",2.02902,0.8682081758050001,4.490663974531377
"Cc1cc2ncc([C@H](C)[NH2+]Cc3ccccc3OCC3CC3)c(C)n2n1
",2.95954,0.705169501627,3.6644348472853063
"C/C(=C/C(=O)NC[C@@H]1CCCO1)NNC(=O)c1cccs1
",1.1815,0.551241166568,2.9486674605822984
"COc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
",3.9087,0.494123914002,1.9122842441276795
"CSC1(CNc2ccc([N+](=O)[O-])cc2Cl)CCOCC1
",3.5723,0.648040155833,2.9473506855013287
"CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C
",4.4792,0.686019553444,4.572364987220105
"Cc1ccc(N[C@@H](CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
",4.4351400000000005,0.609812471002,2.3542669947953416
"CC1(C)[C@@H](c2nc3ccc(F)cc3s2)[C@H]1C(=O)[O-]
",1.9249,0.8372957386300001,3.6668998006586992
"CCc1nc(C)c([C@@H](C)OC(=O)[C@@H](C)c2ccc3c(c2)OCCO3)s1
",4.19302,0.717988428396,3.4144720943599123
"COCCC(=O)N1CCC(NC(=O)c2cccc3cc[nH]c23)CC1
",1.9252,0.885183451258,2.280127118371288
"Nc1ccc2nc(C[S@@](=O)C3CCOCC3)oc2c1
",1.8377,0.8736803445569999,3.4255458605977225
"COC(=O)c1nccc(N2CCO[C@H](CC(=O)[O-])C2)n1
",-1.3916,0.656360964287,3.4449339762009057
"CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21
",-1.3689,0.483536511169,3.175073363430577
"Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",-0.2551,0.808246335026,3.7819576889162647
"COCC[NH+](CC(=O)[O-])Cc1cc(F)cc(Br)c1
",-0.6306,0.75871981597,4.484106252013314
"Nn1c(N/N=C/c2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1c(F)cccc1F
",3.7537,0.20308687251,2.6109872195513795
"O=C1NC(=O)[C@H]2[C@H]1[C@H](c1ccc(Cl)cc1)NN2Cc1ccccc1
",2.0427,0.842671293467,3.3817861030193708
"Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H](C)CCc1cccn1C
",1.92792,0.8150257031329999,3.199339381722868
"CCc1nnsc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
",2.3201,0.865154522344,2.370622411542163
"COc1cccc(N/C=C2/C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c1
",2.2912,0.569963113426,2.28610423776054
"CCn1c(C[NH3+])nnc1S[C@H]1CCOC2(CCCC2)C1
",1.6238,0.924749144132,4.46283705659355
"C[NH2+][C@H](CCOC)Cc1nc2ccccc2n1C
",0.7141,0.8323157147849999,3.5625510760967942
"Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)c1
",2.52642,0.664539997833,2.032525775721604
"C[C@@H](Cc1ccsc1)N(C)C(=O)c1ccc(N2CCCC2=O)cc1
",3.5781,0.812753975778,2.74836619165146
"[NH3+]C1CC(O[C@H]2CCOC3(CCSCC3)C2)C1
",1.2207,0.81966721587,4.89266361849874
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)Nc2cccc(F)c2F)C1
",3.3710000000000004,0.836184740501,2.6488787218117213
"O=S(=O)(CCCF)/N=C(\[O-])C(c1ccccc1)c1ccccc1
",2.2667,0.577176989267,2.817794447530046
"CC(=O)N(CCOc1ccccc1)C[C@H](C)O
",1.2947,0.8201145412790001,2.4146907656895387
"C[C@H]1CC[C@@H]([NH+]2CCC[C@H](c3ncc[nH]3)C2)C1
",1.3606,0.804304642117,5.2723127416904285
"CCOc1cc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1
",4.41712,0.5329275135930001,3.1050655462843557
"CCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OC)c1
",4.5263,0.554903094696,2.832535369641695
"O=C(NCCC(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccc(Br)cc1
",1.8922,0.7627616258329999,2.4966254834599404
"COCc1ccccc1[C@@H](O)[C@@H]1CCOC2(CCC2)C1
",3.2157,0.90337186065,3.8014264335744574
"Cn1/c(=N/NC(=O)c2ccc([S@@](C)=O)cc2)sc2ccccc21
",2.2229,0.741938108803,2.8769036722955583
"C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(CC(N)=O)cc1
",2.8337,0.799775818805,2.2181487606123187
"S=c1[nH]cc(-c2ccccc2)n1C[C@H]1CCCO1
",3.39169,0.840413295794,2.8829658118604744
"COCCCNC(=O)CC1CCN(C(=O)[C@@H]2C=c3ccccc3=[NH+]2)CC1
",-1.6691,0.607693240422,3.6581977911522485
"CCCCc1nnc(SCCn2cnc3ccsc3c2=O)n1N
",1.8982,0.519926993543,2.7051558568899186
"CCN(C(C)C)[C@@H](C[NH3+])CC(C)C
",1.3733,0.676012554822,3.933159604144968
"C=CCN(CC(=O)[O-])C(=O)CC1([NH2+]C)CCCCC1
",-0.9629,0.6340428645889999,4.136070837015641
"Cc1csc(CNC(=O)NC[C@@H](O)c2cccc(Cl)c2)n1
",2.6377200000000003,0.7881637657430001,2.661279937766132
"O=C(/C=C/c1ccccc1Br)c1cc2ccccc2o1
",5.0914,0.475439174269,2.109965397513454
"O=C(Nc1ccccc1)Nc1ccccc1Cl
",3.984,0.797875017056,1.3458684656710105
"Cc1ccccc1N1CCN(C(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)CC1
",4.25352,0.438474806111,2.3587198915519654
"Cc1n[nH]c(C)c1S(=O)(=O)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
",1.83614,0.721138159834,3.1908344763079777
"CC(C)c1nc(SCC(=O)NNC(=O)C2CCCCC2)c2c3c(sc2n1)CCCC3
",4.5133,0.383403583689,2.631771707156796
"CCOc1ccc(Br)cc1NC(=O)C1CC=CC1
",3.7525,0.8351082519399999,2.1511520775756257
"O=C(/C(=C/c1ccc(O)cc1)c1nc2ccccc2[nH]c1=O)c1ccccc1
",4.0522,0.405080017433,2.309879339534456
"CC1(C)O[C@H]2[C@@H](n3cnc4c(N)ncnc43)O[C@H](CO)[C@H]2O1
",-0.1817,0.809632892781,3.8026307081036266
"C=CCn1c(S[C@H]2CCCCC2=O)nnc1-c1ccc(Cl)cc1Cl
",5.0417,0.652057463433,2.9872815762668434
"C(=C/c1ccccc1)\Oc1ccccc1
",3.7363,0.659887399947,1.8314192726500702
"CCSC[C@H]([NH3+])c1cscc1Br
",2.5467,0.8899283757879999,4.640692184774749
"COc1ccc(S(=O)(=O)O/N=C2\C=CC(=O)C(C)=C2)cc1
",1.8417,0.630129796466,2.5855343366125414
"CCc1ccc(O)c(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)c1
",3.507,0.8033151230169999,2.5835896267059693
"CN(Cc1cccc(C#N)c1)C(=O)Nc1ccc(C#N)cc1
",3.09386,0.931057831661,2.026630553216533
"CCN(CCC(=O)NC1CC1)C(=O)c1cnc(C)cn1
",0.91582,0.850459360763,2.306046424762068
"Cc1csc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
",3.5822199999999995,0.831942428713,2.8769305427855265
"CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OP2OCCN2C(C)(C)C)O1
",2.7571,0.6607272441040001,5.002207111017869
"CCOC(=O)C1(C)CC[NH+](Cc2csc(-c3cccs3)n2)CC1
",2.6197,0.8397927454909999,3.749495717029778
"COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+](Cc1ccco1)C3
",1.6533400000000005,0.5486389775680001,4.0888373926024695
"C[C@@]1(CNC(=O)C=C2CCSCC2)CCCO1
",2.1251,0.78809580934,3.9361919447536335
"O=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1
",2.1727,0.593885781544,2.3146502797053987
"[NH3+]C[C@@H]1CC[C@H](C(=O)Nc2ccc(-n3cncn3)nc2)O1
",-0.6097,0.812757864032,3.8048379932974767
"C[C@H](CN1CCOCC1)[NH+](Cc1ccccc1)Cc1cc[nH]c1
",1.3205,0.8169571156990001,4.066060379056262
"CC1=NNS[C@H]1C(=O)N(CC1=C[C@@H]2N=CC=C2C=C1)C1CC1
",1.8489,0.811113229565,5.03977036921618
"Cc1nn(C)c(C)c1CN(C)C(=O)c1cc(=O)oc2cc(OC(C)C)ccc12
",3.2027400000000004,0.6229772009960001,2.4970470183468727
"CCc1ccc(O[C@@H](C)C(=O)Nc2noc(-c3cccc(C)c3)n2)cc1
",4.01342,0.699972393359,2.5966793379297983
"CCCC(=CC(=O)N[C@H]1CCCN(c2cccnn2)C1)CCC
",3.0882,0.775748737357,3.1742505362008844
"Cc1noc(C)c1[C@H](C)[NH2+][C@H](C)C1CC[NH+](C)CC1
",0.22904,0.84032186185,5.536652041775412
"CC[NH+](CC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(Cl)c1)C2=O
",2.4545,0.835827921427,3.766572115297522
"Cc1[nH+]c(N2CCO[C@@H](c3ccsc3)C2)ccc1I
",3.0531200000000003,0.732532079364,4.214086839618702
"COc1ccc(Cc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)o2)cc1
",3.7389,0.575425702415,2.7112234360948424
"COC(=O)[C@H](CSc1ccc(N)c(C)c1)c1ccccc1
",3.62612,0.50695368524,2.642456208952572
"Cc1ccnc(NNC(=O)c2c(F)cccc2F)c1
",2.42512,0.8360696210799999,2.1823203513619625
"O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cn2cccnc2=O)c1
",2.0549,0.404915227046,2.7737662439290425
"C[C@@H](C(=O)N1CCOCC1)[NH+](C)CC(=O)Nc1cccc2ccccc12
",0.5403,0.838156805502,3.5489682745848565
"Cc1ccc(CNC(=O)c2cnn3c(-c4ccccc4)ccnc23)c(C)c1
",3.94314,0.5819277355520001,2.1343750742640566
"COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-c4ccn[nH]4)o3)C2)cc1OC
",2.7263,0.552232028279,2.9890337059611114
"CCN1CCO[C@@H](C(=O)NCc2[nH+]ccn2CC(C)C)C1
",0.2951,0.8398885282430001,4.051896104650094
"C[NH+](C)Cc1ccccc1CNC(=O)CC(C)(C)C
",1.3835,0.8354822890029999,3.0524471335697663
"Cc1nn(CC(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1Br
",2.14144,0.654769567658,2.3999473469383314
"CCc1ccc(NC(=O)[C@@H](CC)n2cc(Br)cn2)cc1
",3.7978,0.875426508196,2.5957988113657406
"CC[NH2+][C@H]1CC[C@@H](N(CC(F)(F)F)C(C)C)C1
",1.7635,0.797070335102,4.669849857606242
"Cc1cscc1C[NH2+]CC(=O)NC1CCCCC1
",1.56882,0.8431269944059999,3.4461098046901397
"CC[C@H](Sc1nncn1C)C(=O)Nc1nc2c(s1)CCCC2
",2.6598,0.846116246629,3.0818110434907315
"O=C(Nc1cccc[n+]1Cc1ccccc1)c1cnc2ccc(F)cc2c1
",3.962,0.542090373123,2.456359067972393
"C[C@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2[nH]1
",1.9191,0.889804649673,2.9152173941153787
"NC(=O)c1ccc(COC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1
",2.9227,0.809787210716,2.044054568494218
"CC(C)CN1C[C@H](C(=O)NCc2n[nH]c(-c3ccccc3)n2)CC1=O
",1.5924,0.842075616446,2.8909625411155027
"COc1ccc(CNc2ccc(N3CCCC3=O)cc2)cc1F
",3.5732,0.894668269708,1.9125558568899184
"C[C@H](OCC(F)(F)F)C(=O)NCc1ccc(S(N)(=O)=O)cc1
",0.9176,0.816325064614,2.6121664811565144
"CC(C)C[C@H](CO)[NH2+]C[C@@H]1CSc2ccccc21
",1.8463,0.8297319722490001,4.3443172537937995
"CCC(CC)c1cc(C(=O)N[C@H](C#N)C(C)(C)C)on1
",3.24628,0.881231226958,3.5830118996925084
"COc1ccc([N+](=O)[O-])cc1NCC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.5032,0.603608067965,2.0719791123354963
"CC(C)CNC(=O)c1cccc(C[NH+]2CCOc3ccccc3C2)c1
",2.0499,0.879550936001,3.5330543070960014
"CCc1cc2ccccc2nc1SCC(=O)Nc1ccc(N(C)C)cc1
",4.5939999999999985,0.6202222274889999,2.0694716932058643
"Cc1ccccc1C(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
",5.12782,0.413948112156,2.457861770204559
"CCc1nn(C)c2c1nc(N)n2[C@@H](C[NH+](C)C)C(C)C
",0.256,0.844523811813,4.5094449911293735
"CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1Cl
",0.5687,0.646440340938,2.9479286169569647
"CC[NH+](CC(=O)Nc1ccccc1)CC(=O)NC(C)C
",0.0545,0.6783196254709999,3.4755517334436625
"C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)N(C)Cc2ccccn2)cc1
",3.7601,0.869623804092,2.5273313304596776
"N#C[C@H](c1ccc(Cl)cc1)c1ccc(N2CCN(c3ccccc3)CC2)nn1
",4.1120800000000015,0.646237066218,2.7460597713043478
"Cc1ccc(C(F)(F)F)cc1NC(=O)[C@H](C)Oc1ccccc1C#N
",4.2915,0.85956222401,2.477760415693286
"OC1(CNc2ncc(C(F)(F)F)cc2Cl)CCSCC1
",3.4238,0.874755673933,2.895827124062768
"C[C@H]([NH2+][C@H](C)c1ccc2c(c1)OCCO2)c1nc(-c2ccncc2)cs1
",3.3619,0.735912917306,3.7953621579418986
"Cc1ccc(N2CCCN(C(=O)c3cccn3C)CC2)nn1
",1.47602,0.850908228738,2.3046068736702736
"CN(C(=O)Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1
",3.2127,0.565136165091,2.0555211817713523
"C[C@H]1Oc2ccc(NC(=O)N3CCC[C@H]3c3ccc(F)cc3)cc2NC1=O
",3.9141,0.815023659409,2.9876193275137983
"C[C@H](NC[C@@](C)(O)c1ccc(F)cc1)c1nc2c(s1)CCCC2
",3.7193,0.851078856064,3.2937034037691064
"CCN(C[C@H]1CCOC1)C(=O)Cc1csc(-c2nc[nH]n2)n1
",1.3557,0.877592704763,3.617230514644577
"C[C@@H](NC(=O)CN1CCN(Cc2[nH+]ccn2C)CC1)c1ccco1
",0.4272,0.850527734394,3.654008115712053
"CCc1onc(C)c1NC(=O)c1cnc2onc(C)c2c1
",2.6423400000000004,0.792263968661,2.7816623948780634
"CCC[C@H](C)NC(=O)[C@H](C)S(=O)(=O)c1cccc(C)c1
",2.46202,0.8764945893260001,2.8669002322601735
"S=c1[nH]nc(C2CC[NH2+]CC2)n1C1CC1
",0.71639,0.74117211608,4.224830793222521
"C[NH+](Cc1csc(Br)c1)C[C@@H]1CCCC(C)(C)[C@H]1O
",2.7125,0.8561466196799999,4.8654947303336495
"C/C=C\C=C/C(=O)Nc1cc(OC)c(OC)cc1Br
",3.5371,0.649396770557,2.3638563399742214
"Cc1cccc([C@H](N)C[NH+](CCC(C)C)C2CCCC2)c1
",2.86842,0.78818151492,4.166882176510764
"COc1ccc(CN2C(=O)[C@](O)(CC(C)=O)c3ccccc32)cc1OC
",2.4173,0.8612231544619999,2.5866537142291737
"N#Cc1c(NCc2ccccc2)nc(-c2ccccn2)nc1-c1cccc(C(F)(F)F)c1
",5.7081800000000005,0.429208303266,2.391235320991255
"Cc1cc(CNC[C@H](O)C(F)(F)F)cc(C)c1F
",2.45534,0.81918105096,2.935244519824531
"C=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3CC)CC2)C(=O)C1=O
",1.2589,0.533491018143,2.558342455905267
"CC(C)n1ccc(CN(C)CC(C)(C)C[NH3+])n1
",1.1639,0.819893720739,3.400294274148248
"Cc1ccc(C[NH+](C)Cc2ccc(C(=O)[O-])cn2)o1
",-0.43858,0.8211899978030001,4.322948531134732
"CC(C)c1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cc1
",1.5116,0.859155491998,3.7245239464309865
"CNC(=O)NCC(=O)NC[C@H](c1cccnc1)C(C)C
",0.8664,0.732853178099,2.795116488688418
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cscn2)cc1
",3.4688,0.774052758958,2.1251144941308624
"Cc1ccn2c(NC3CCCCC3)c(-c3ccco3)[nH+]c2c1
",4.06642,0.7624468751639999,3.381625132334686
"COc1ccc(C(=O)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
",3.7792,0.54132064337,1.9477892643456567
"Cc1cnc(CNC(=O)N[C@@H]2CCC[C@@H]2CO)s1
",1.41172,0.7815121786139999,3.332719968725927
"O=C(c1cccnn1)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",0.901,0.8861193108700002,5.219035708687497
"OCC[NH+]1CCC[C@@H](c2ccccn2)C1
",-0.1638,0.745511615202,4.657806254709463
"Cc1cccc(C(C)C)c1NC(=O)C[NH+](C)[C@@H]1CCN(c2ccccc2Cl)C1=O
",3.03052,0.754521191463,3.811158389594605
"OCC[NH2+][C@@H]1CCOC2(CCSCC2)C1
",-0.0131,0.740017663821,5.393830169733542
"CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1
",4.664,0.462635932228,2.4908660863146497
"O=C(/C=C/c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.9817,0.589827142461,2.2783774331060265
"CC[C@H](C[NH2+]C(C)(C)C)N1C[C@@H]2CCCC[NH+]2C[C@@H]1C
",0.2684,0.7784653198039999,5.9569612559406115
"Cc1ccc(-n2nc(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)ccc2=O)cc1
",2.36024,0.643322632931,2.1809236254983717
"C[C@@H](/C([O-])=N/C(=N)Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
",2.0864700000000003,0.40317031257,3.36102921343986
"COC(=O)c1ccc(N2CCCC2)c(NC(=O)C[C@H]2C=CCC2)c1
",3.3682,0.652230075917,2.6832964100264327
"CC[NH+](CC)C[C@@H]1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccccc3)C2)C1
",1.3119999999999998,0.8276507275920001,3.657870276564747
"CNc1nc(C2CCN(C(=O)[C@@H]3CCC(C)=C(C)C3)CC2)[nH+]c2c1CC[NH+](C)C2
",1.3507,0.7627250601279999,5.061738065954829
"COc1ccc(CSc2cccc(C)c2N)cc1
",3.87812,0.6466516420489999,1.8815538875303768
"CC[C@@H](NC(=O)NC[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1O
",2.8491,0.723102147098,3.0947985867161347
"Cc1ccc2nccc(C(=O)N3CCC[C@@H](Cn4cc(C5CC5)nn4)C3)c2c1
",3.56452,0.6824185984990001,2.976688393359801
"CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1c(C)cccc1Cl
",3.56472,0.893758744792,2.511680343893193
"C[C@H](NC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(S(N)(=O)=O)cc1
",1.5342,0.720716441823,2.9122896019761764
"CCCCC(=O)Nc1ccccc1C(=O)C(C)C
",3.654,0.759046714504,1.79776676037182
"C[C@H]([NH2+]CC1(CO)COC1)c1ccc(S(=O)(=O)N(C)C)cc1
",-0.4298,0.737968738043,3.748862151704551
"CCc1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)c3ccncc3)CC2)c1
",2.4833,0.747029423433,2.2310786175812627
"O=C(Nc1ccc[nH+]c1N1CCOCC1)N1C[C@H](O)C[C@H]1C1CCCCC1
",1.8847,0.850836214496,4.055661331079852
"CC(=O)N(C)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2
",4.6349,0.774850758692,3.4304872805072337
"CC[C@H](C)[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O
",3.9362,0.810376867631,3.3678300198933666
"Cc1ccc(NC(=O)[C@H]2C(=S)[NH+]=C(N)[C@@H](C#N)[C@@H]2c2ccccc2)cc1
",1.2521,0.724237853471,3.906934682935676
"C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2sccc2c1=O
",3.5139,0.3974862416610001,2.277772362937206
"O=C(/C=C/c1ccccc1)NCc1cccc(NC(=O)C2CCCC2)c1
",4.1449,0.741150021194,1.8848622829859283
"CCSc1nnc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)s1
",3.4346,0.478342724091,2.395571643309814
"C[C@@H](CNC(=O)N[C@H](C)c1cc2ccccc2o1)C[NH+]1CCN(C)CC1
",1.2594,0.736204952575,4.15420049911708
"COC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1
",2.8599,0.571190224964,2.8886095018475952
"CC[C@@H](C)[C@H](C(=O)NCC(=O)Nc1c(C)cccc1C)c1ccccc1
",4.18804,0.754076810291,2.7125416113831946
"O=C(Nc1ccccc1)O[C@@H]1c2cc(Cl)ccc2OC(=O)N1c1ccccc1
",5.6063,0.61147347372,2.8068695899409963
"Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1
",3.42742,0.584077834644,2.386739093575853
"CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCOCC3)C(=O)C(=O)N21
",1.7827,0.606912743909,3.018737095441261
"CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccc(OC)cc23)[C@H]1c1ccc(OC)cc1
",2.803,0.604198630955,2.9096343607286532
"C[C@H]1CCC(=O)N(CC2(CS)CCCCC2)CC1
",3.5153,0.7595942903919999,3.2423275466850288
"O=C([O-])c1n[nH]c2cc(Br)cc(Cl)c12
",1.3423,0.862412841501,3.2082486018864698
"CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1
",5.271719999999998,0.336134488046,2.919235938179828
"O=C(c1ccc(Br)c(F)c1)c1ccccc1C[N+]1=CCCC1
",4.1963,0.567247013317,2.8869519286153285
"C[C@@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)C1
",2.4085,0.80673850617,2.9624173156085463
"CN(C)c1cccc(C[NH+](C)Cc2c[nH]nc2-c2ccccc2F)c1
",2.4967,0.723093657494,3.8478585324481136
"CCOc1ccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1
",2.6682,0.522904104245,2.654907336215688
"CCn1c(CCC(=O)Nc2cc[nH]n2)nc2cc(S(=O)(=O)N(C)C)ccc21
",1.6009,0.641764633301,2.7618582695303293
"CC1CC[NH+]([C@H](C)CNC(=O)C[C@H]2CCS(=O)(=O)C2)CC1
",-0.3693,0.753576023848,4.5360738457999785
"Cn1cc(C[C@@H]2CC[NH+](Cc3ccc(N4CCCC4)nc3)C2)cn1
",1.0628,0.905039280056,4.1972735012074915
"c1coc([C@H]2Nc3ccccc3[C@@H]3OCC[C@@H]23)c1
",3.524,0.8098783900480001,3.469457465266529
"CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2C(N)=O)CC1
",-0.2155,0.69916749392,3.493421213428875
"CC(=O)Nc1ccc2c(CSc3nncn3C)cc(=O)oc2c1
",2.1722,0.58418286075,2.3823840333288637
"CCO[C@@H](C)c1noc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)n1
",2.2739,0.5920650550500001,3.4496931757676363
"CCOC(CN[C@@H]1CCS(=O)(=O)C1)OCC
",0.1622,0.669886175264,3.1798683294844743
"O=C1[C@@H]2CS[C@H](c3ccccc3F)N2C(=O)N1c1ccc(Cl)cc1
",4.0619,0.728515208801,3.0771859892579667
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCl
",3.6601,0.6209753599660001,3.6057557819574337
"C[NH+](C)CC(=O)NNC(=O)c1cc2ccccc2n1Cc1ccccc1F
",0.7342,0.5907424375460001,2.893154301918994
"C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1cccc(C#N)c1
",3.4393800000000003,0.757127136344,2.8444796876184064
"CCC[NH2+][C@H](CCC)c1cc(C)cc(F)c1
",2.94872,0.757742096001,3.948559588225733
"C=CCNC(=S)NNC(=O)c1cnc(-c2cnn(C)c2)s1
",0.8385,0.446382295094,2.814571651722913
"COC(=O)[C@H](c1ccccc1F)N1CCN(C(=O)C2CCCC2)CC1
",2.3742,0.784674360872,2.5850405476160443
"CC(=O)N1CCc2cc(C(=O)OCCn3c(=O)oc4ccccc43)ccc21
",2.3605,0.66284007232,2.2901519358639977
"Cc1cccc(CN2C(=O)CSc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc32)c1
",3.61302,0.714116096764,3.0304467745217565
"COc1ccc(C(=O)C(/C=N\O)=N\Nc2ccc(F)cc2)cc1
",2.9451,0.368026296223,2.4350952759324134
"COc1ccc(C(=O)CS(=O)(=O)c2ccc(Cl)c3ccccc23)cc1OC
",4.167,0.55416808984,2.0931979618380225
"CCCC[NH+](CC)C[C@@H]1C=C[C@@H]([NH3+])C1
",-0.1221,0.575229739115,6.049695011554523
"CCO[C@@H]1CCCN(C(=O)Nc2cnn(-c3ccccc3F)c2)C1
",3.0442,0.925435231022,2.7610034334378053
"CC(=O)c1ccc(NC(=O)c2cc3occc3n2C)cc1
",3.2262,0.738356716998,2.1262910780592867
"CN1C(=O)NC2(CC[NH+](Cc3ccc4ccccc4n3)CC2)C1=O
",0.3339,0.800204956082,4.001239553839143
"CNC(=O)CC[NH+]1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1
",-0.4182,0.7241146611399999,3.294022720232892
"Cc1ccc(NC(=O)CSCc2cccc(Cl)c2)c(O)c1
",4.22592,0.7779334995270001,1.9295653935742811
"CC(C)c1cc(C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)on1
",2.1015,0.8262503220980001,3.3614447778193077
"CCO[C@@H]1CCCN(C(=O)Nc2c(C)nn(CC)c2C)C1
",2.55264,0.926272717565,2.8105734818024555
"CNC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO
",1.7891,0.6565171428909999,2.0097606320443173
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)c3cnc([C@@H]4CCCO4)s3)CC2)S1
",0.3243,0.83477236403,4.347054980854606
"CCCCc1ccc(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
",1.9176,0.7924851775990001,2.434666837476751
"COCCCNC(=O)CSc1ccc(F)cc1N
",1.6527,0.453668867069,2.056891425991916
"Cc1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
",1.54302,0.5835524189769999,2.145945398425255
"CC[C@@H](C(=O)NC1=NN2C(=NC(=O)C[C@H]2c2ccccc2)[N-]1)c1ccccc1
",3.2843,0.875486577232,3.866826717864247
"O=C([C@@H]1C[C@@H]1c1cccc(F)c1)N(CCO)Cc1ccccc1
",2.9503,0.882276676133,2.7600538179702903
"C=CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)cnn2c1C
",3.20502,0.5111815977709999,2.5191861635063795
"CC1(C)CC2C(=O)CC1CC2=O
",1.5807,0.516479395155,3.8962637794812167
"COCc1cc(NC(=O)C(=O)N[C@@H](c2ccccc2C)C(C)(C)C)ncn1
",2.77352,0.785045186445,3.084565831094178
"CCC(CC)C[NH2+][C@H](C)[C@@H]1CN(C)CCO1
",0.7051,0.739140418962,4.554363918946186
"C[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)[NH+]1CCCC1
",2.5248,0.539115130161,3.905049297543768
"O=C1NC[C@@]2(CCCN(C(=O)Cc3ccc(Cl)cc3)C2)Oc2ccccc21
",3.0661,0.855022431387,3.3166321036767394
"Cc1cc(C)c(NNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c(C)c1
",2.31346,0.821025818125,2.8811747120250613
"Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)c(C)c3c2=O)cc1Cl
",4.4850400000000015,0.56305930852,3.1986569500733584
"CCN1CCO[C@H](c2noc(-c3n[nH]c(N)n3)n2)C1
",-0.1699,0.809902363422,3.5730048815767432
"CO/N=C(/Cn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1
",3.2542,0.620306094143,2.505830623084691
"Cc1ccc(/C=C2\CCC[C@@H]([NH3+])C2)cc1C
",2.87134,0.741636113141,3.5486361616523063
"CCc1nc(CNc2cccc(COc3ccccc3)c2C)no1
",4.13152,0.681101970017,2.1924097270669414
"O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
",4.0664,0.7093816879629999,1.5275530237702384
"CCC[C@@H]1C[NH+](C2CCSCC2)CCN1CCOC
",0.8976,0.794007894643,4.773119492017477
"C[C@H](NC(=O)NCc1cnn(-c2ccccc2)c1)c1ccccc1
",3.4327,0.74074784514,2.333478292491794
"CC(=O)CCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
",4.2832,0.673139397646,2.5577805279481356
"COc1cc(CNC(=O)NCc2nc(C)cs2)c2ccccc2n1
",3.00772,0.73934537856,2.3157297939565744
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c1
",2.5706,0.8760074739299999,1.8502276850617445
"C[C@H]1CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)(C)CO1
",1.9255,0.8507936192300001,3.465052537223496
"Cc1nc([C@@H]2CCCN(C(=O)c3cc(C(C)(C)C)on3)C2)no1
",2.68332,0.8424846575020001,3.1597820265855017
"c1ccc(-c2cccc3c2NCC3)cc1
",3.3216,0.7224759642599999,1.9406808111116085
"COc1cccc(C(=O)CC#N)c1
",1.79158,0.662531687867,1.9300320577011352
"CCn1c([C@H](C)NCc2cccc(F)c2F)nc2ccccc21
",4.1852,0.735050712128,2.5761843823547306
"CC(C)c1cc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccc(F)cc2)C3)n[nH]1
",1.9917,0.8682051564290001,5.12041108373813
"C[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12
",2.2349,0.868722249742,4.207470475728458
"Cc1cccc(C[NH+](C)CCN)c1
",-0.031580000000000004,0.687415783256,4.021862051697415
"C=CCN(C)C(=O)c1cccc(-c2ccc(O)cc2)c1
",3.3172,0.847883473717,1.9743443668200091
"CCn1cc(CN2CCc3cccc(F)c3C2)cn1
",2.6004,0.84220246996,2.2712662861818598
"COc1ccccc1Oc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)o1
",4.1986,0.810117177023,2.9929952652760683
"COc1ccc(C(=O)N[C@@H](C)c2cccc(N3CCCC3)c2)c(C)c1
",4.09482,0.859070413234,2.328561024322436
"N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3cncn3)C2)cc1
",1.58668,0.840680104891,2.872024446337948
"CCC[C@H](NC(=O)C1(c2ccc(F)cc2F)CCOCC1)C(=O)OC
",2.4709,0.7959209618880001,2.9392225345207503
"C[C@H]1Oc2c(ccc(Cl)c2Cl)[C@@H]1NCc1nncn1C1CC1
",3.5316,0.904277482594,3.706024250818449
"O=[N+]([O-])c1ccc(O)c2c1[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2
",4.7803,0.34052097394,3.5220574978649357
"C[C@H](CC(N)=O)[NH2+][C@H]1CCCN(c2ccccc2F)C1
",0.6218,0.845753725458,3.838325719508772
"C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCc3sccc3C1)C2=O
",3.2005,0.8109338288339999,3.9529430773671823
"CC[C@@H](C)N(CC)[C@@H](C)C[NH3+]
",0.7372,0.6406456134740001,4.326958886788192
"O=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@H]2CCCO2)c1
",3.661,0.700325853958,2.3912850387889755
"Cc1ccc(C(C)C)cc1OCC[C@@H]1CCC[C@@H]1O
",4.04832,0.835617829533,2.8811677780710454
"CS(=O)(=O)N[C@H]1CCC[C@H]1C[NH2+]C1CC[NH+](C2CCCCC2)CC1
",-0.3523,0.628674542875,5.209745845641994
"C[C@H](c1ccncc1)[C@H](O)CCCc1cccs1
",3.6304,0.838715846271,3.0721173408108555
"COCCN(CCC#N)Cc1cc(=O)n2cc(Cl)ccc2n1
",1.7099799999999998,0.782510096295,2.588938493663184
"CCCc1c(C(=O)Nc2ccc3c(c2)COC3)[nH]c(C)c1C(=O)OC
",3.34472,0.801665848269,2.506738269143675
"O=[N+]([O-])c1c(Br)cccc1N1CCN(Cc2ccccc2)CC1
",3.6795,0.587100591262,2.023299912833973
"O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1
",2.6698,0.783849587206,3.217314432408904
"CCC[NH+](Cc1ccc([N+](=O)[O-])c(O)c1)C1CCN(C(=O)c2ccccc2)CC1
",2.4001,0.553934036382,3.667172307637583
"CC[NH+](C)Cc1cc(Cl)cc(C(C)=O)c1[O-]
",0.6508,0.80145482531,4.517053744069887
"COC(=O)Cn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc(Cl)c(C)c21
",3.12892,0.513072440836,2.583001743581564
"COc1ccc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)cc1OC
",4.33082,0.5072740399419999,2.740453107258787
"O=C(c1cc2c(s1)CCCCC2)N(Cc1cccnc1)C[C@H]1CCCO1
",4.2334,0.710045360406,2.857304388554846
"O=C(Nc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@H]2CC[C@@H]1C2
",2.8935,0.921389920198,3.628541860261495
"Cc1cccc(NC(=O)C[NH+]2CCN(C(=O)/C=C/c3cn(Cc4ccccc4)nn3)CC2)c1C
",1.32224,0.528111329268,3.332471202313126
"Cc1cccc(CCNC(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)c1
",1.37572,0.8713630966629999,2.849728304929154
"COC(=O)CCn1nc(C)c(CN2CCC[NH+](C3CCOCC3)CC2)c1C
",0.33264,0.738679250437,4.045258203586552
"Cc1cc(C)cc(C(=O)NC2C(C)(C)C([NH3+])C2(C)C)c1
",2.0783400000000003,0.856437894259,3.0603773338529763
"CC[C@H](C)NC(=O)C[S@@](=O)Cc1nc(-c2ccccc2F)oc1C
",2.9525200000000003,0.8237035747079999,3.2414027930424174
"Cc1c([O-])[nH+]c(CCNC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)C)cc2)[nH]c1=O
",1.1568200000000002,0.8233435192630001,4.030528149844732
"COc1ccccc1NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1
",1.4611,0.923018354907,2.8630688613669135
"COC(=O)Cc1ccc(CN(C)[C@H]2CCC[C@@H]2S(C)(=O)=O)s1
",1.8611,0.741331633469,3.5198974021832123
"CN[C@]1(C(=O)[O-])CC[C@@H]([NH+](C)CC2CCOCC2)C1
",-1.8117,0.656039481769,5.2367500055374006
"CC[C@H]([NH3+])c1ccccc1OC[C@H]1CN(CC)CCO1
",1.4791,0.8662989172910001,3.5437201237887024
"O=C(CSc1nc2ncccc2[nH]1)NCc1ccccc1Cl
",3.0198,0.69691285354,2.166938501417526
"O=C(Cc1coc(-c2ccccc2)n1)Nc1cccc(C(=O)NC2CC2)c1
",3.415,0.69027640936,2.0221715239681988
"Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc(-n4cnnc4)nc3)C2)cc1
",2.90192,0.677872690622,2.8293764692405587
"COc1ccc(C)cc1N1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)CC1=O
",3.05142,0.902680147854,3.0313136417516238
"Cc1cc(Oc2ccccc2Br)c([C@H](C)[NH3+])cc1F
",3.99182,0.878107417449,3.1434709493551187
"C[C@H](C(=O)c1ccc(F)c(F)c1)N1CCO[C@H](C#N)C1
",1.7603799999999998,0.797550455457,3.3797645257025777
"CCC[NH+]1Cc2cccc(NC(=O)COc3cccc(C(C)=O)c3)c2C1
",2.2152,0.752633630152,3.53300678075724
"CCO[C@@H]1C[C@H](N(C)C(=O)CSc2nnnn2C)C12CCC2
",1.1083,0.739128246216,4.183407434010515
"CC[NH2+][C@@H](C)c1cc(F)c(C)cc1O[C@H](C)COC
",2.19212,0.826518227302,4.0557471514169015
"C#CCNC(=O)N1CCC(Oc2ccccc2OCC)CC1
",2.2713,0.85070050223,2.260899181362582
"Cc1cc(=O)[nH]c([C@H](C)Sc2nncn2Cc2ccco2)n1
",2.16442,0.727755749252,3.355173680853368
"COCCn1nc(C)c(NC(=O)N2CCS[C@@H](C)[C@H]2C)c1C
",2.5040400000000003,0.922299559825,3.5166920175678285
"C[C@H]1CC[C@@]2(C[NH+]=C(N)N2c2ccc(F)cc2)[C@H](C)C1
",1.2359,0.819849996937,4.781207975182482
"CN(CC[NH+](C)C)C(=O)C(C)(C)c1ccc(F)cc1
",0.7062,0.84919970233,3.304649558909132
"Cc1ccc(OCC(=O)N2CCC[NH+](Cc3cnn(C)c3)CC2)cc1
",0.42472,0.874595115188,3.681281230172924
"CC(C)[C@@H](CO)NC(=O)Cc1c(F)cccc1F
",1.6404,0.8492827792569999,2.580970419988196
"CC(C)(C)[C@H](NCc1cc(Cl)c2c(c1)OCCCO2)C(N)=O
",2.4909,0.890302546485,3.004717197336885
"CCn1ccc(C(=O)Nc2nnc(-c3cc(C)oc3C)o2)n1
",2.41514,0.79417444581,2.6168809254249705
"COc1ccc([C@H](CC(=O)[O-])NC(C)=O)cc1
",0.0124,0.803133601323,2.7521887163050653
"CC(=O)c1ccc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc1
",2.5115,0.796460946736,3.899145509367544
"CO[C@H]1CCCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)C1
",3.9083,0.868012523885,2.2829104714795623
"COC(=O)C1(N(C)C(=O)Cc2cccc(OC(F)F)c2)CCCCC1
",3.1648,0.725402817799,2.6079328415278127
"CCOc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1
",3.5449,0.490960264233,1.8772903901537903
"Cn1ncnc1CNC(=O)NC[C@H](O)c1ccccc1F
",0.487,0.762952608947,2.7919852832680867
"CC[C@@H](/C(N)=N/O)N1CC[NH+]2CCCC[C@@H]2C1
",-0.7356,0.275766044727,5.2915438775254255
"Cc1ccccc1NC(=O)C(=O)N1C[C@H](C)O[C@H](C)C1
",1.56932,0.799263246654,2.7834459243039777
"C[C@H]1CC[NH+](Cc2ccc([N+](=O)[O-])o2)C[C@@H]1C
",1.2486,0.6450861902130001,4.987925096838031
"C[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1
",3.7062,0.543424845576,2.3227822191839143
"CCCc1ccc(S(=O)(=O)N2CCN(C3CCSCC3)CC2)cc1
",2.841,0.79561238866,2.2698749444582464
"CC(C)[C@@H](C)CC(=O)[C@H](C#N)C(=O)NCc1ccccc1
",2.69388,0.779991455077,3.023414750448868
"Cc1c(C(=O)NCCCSc2ccc(F)cc2)cccc1[N+](=O)[O-]
",3.95452,0.34360992556500003,2.0298362483068964
"COC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)c1C
",3.41834,0.770663741142,3.21633921412292
"Cc1cccc2c1[C@@H](C)C[C@@H]2[NH2+]CCc1cccc(C(N)=O)c1
",2.4483200000000003,0.875116042303,3.8581131079111177
"C[C@H](Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)Nc1cccc(Cl)c1
",3.4667,0.478728850732,2.503532378405879
"CC(C)CC(=O)NNC(=O)CCOc1ccccc1
",1.649,0.774091860969,1.8256800030310492
"COCCCOC1CN(C(=O)N[C@H](C)c2ccc(Br)cc2)C1
",2.957,0.7431241006980001,2.6523452175134303
"CCCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)[C@H]1CCc2ccccc2C1
",4.2179400000000005,0.7308032741949999,2.872455585996222
"O[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCC[NH2+]C1
",1.7122,0.8407951239470001,4.086049778680678
"O=C1C(NCCO)=C(Nc2cccc(Cl)c2)C(=O)c2ccccc21
",2.6246,0.775757650555,2.339529184080517
"C=CCOc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1
",4.086,0.785900734052,1.7504997742783246
"CO[C@@H]1CCCC[C@H]1NC(=O)N(C)C1CC[NH+](CCc2ccccn2)CC1
",1.2704,0.7964378484,4.267370776065247
"COc1ccccc1/C=C/C=C1/N=C(c2cccc([N+](=O)[O-])c2)OC1=O
",3.5041,0.34807759785899994,2.483503501937673
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1
",4.9906,0.654619825867,2.7003452387070297
"C[C@@H]1CCCCN1C(=O)c1cccc(C#N)c1
",2.57288,0.739420674257,2.3520619604522235
"CN(CCCOc1ccc(Cl)cc1)C(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",2.5136,0.7540649794859999,2.728599142260837
"CC[C@H](CO)n1c(C)nc2cc([N+](=O)[O-])ccc21
",2.19632,0.666811804195,2.9015841170054646
"O=C([O-])COc1cccc(NC(=O)c2nnn[n-]2)c1
",-1.7902,0.708194400183,3.649279712755288
"O=[N+]([O-])c1cccc(-c2cs/c(=[NH+]\c3ccccc3)n2N2CCOCC2)c1
",1.406,0.551749650369,3.381662475956814
"C[C@H](O)CCC(=O)N1CCC[C@@H](C(N)=O)C1
",-0.1287,0.724836473684,2.8879195865344123
"Cn1c(SCC2=NC(=O)[C@@H]3SC=CC3=N2)nc2ccsc2c1=O
",2.0959,0.619753365846,4.089198088648438
"N#C[C@H](C(=O)CCNC(=O)/C=C/c1ccco1)c1ccc(F)cn1
",2.20968,0.788767979754,3.231570490293993
"CCc1n[nH]c(SCc2ccc(NC(C)=O)cc2)n1
",2.6178,0.8210221500329999,2.3128412512168257
"Cc1ccc([C@@H](C)NC(=O)c2cnc(Cl)c(Cl)c2)cc1F
",4.3269199999999985,0.817399447917,2.4953491205013254
"COC(=O)c1cccc2c1CCCN2C(=O)c1cnc2c(c1)c(C)nn2C
",2.65632,0.651100168181,2.451740739165956
"COc1ccc(C[NH2+]C(C)C)c(OC)c1
",1.1756,0.8014763487800001,2.981550004357388
"COc1ccccc1OC(=O)COc1ccc(Cl)cc1Cl
",3.9864,0.593780115116,1.7242504000931866
"CCOc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cc1OCC
",4.2176,0.685022133325,1.9355124026522252
"O=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Cl)c(Cl)c1
",4.5942,0.810476913488,1.6746755902815271
"Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1ccc(F)cc1
",3.27192,0.921311635487,2.0153153831755404
"CN(Cc1nccn1C(F)F)C(=O)Nc1ccc2oc(C3CC3)nc2c1
",3.9607,0.720578129832,2.726960153320352
"Cc1cc(C(=O)NC2CCN(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)CC2)c(C)o1
",0.8658399999999999,0.7397257618009999,3.9246415452960153
"Cc1cc(F)c2c(c1)CCCN2Cc1nnc(-c2cc(C)oc2C)o1
",4.34676,0.679159668421,2.6964527529697087
"Cc1cc(C)cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
",4.58744,0.524818612588,2.0498329944184004
"N#CC(C#N)=CN[C@@H]1CCCN(Cc2ccccc2)C1=O
",1.69826,0.857967135284,3.1164643836592205
"Cc1cc(C)c([C@@H]2Nc3c(C(=O)NCc4ccccc4)cccc3[C@@H]3C=CC[C@H]32)c(C)c1
",6.36836,0.481122176965,3.389323569853381
"CC(C)NC(=O)C[C@@H](C)NC(=O)N(C)[C@H](C)c1ccncc1
",2.0872,0.848375724039,3.0878323174374485
"CCCOc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)cc1
",3.0244,0.500940407778,2.2797910279251994
"CC(C)c1nn(C)c2sc(C(=O)N3CCC[C@H]([NH+]4CCCC4)C3)cc12
",2.0415,0.913363660984,4.32244033093132
"CC(C)[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)NC1CCCCCCC1
",3.1979,0.7035069350300001,3.3144784683729394
"C[C@H](O)CCC(=O)NC(CO)CO
",-1.3832,0.440132454117,2.8309794725118955
"C[C@@H](C(=O)N[C@@H]1CCCC1(C)C)N1CC[NH2+]CC1
",-0.0512,0.7637965689339999,4.4641633171422175
"CCOc1cccc(/C=N/NC(=O)c2cc(C(C)(C)C)n[nH]2)c1O
",2.5754,0.577936776061,2.625066370423585
"O=C(N/N=C\c1c2ccccc2cc2ccccc12)c1ccc(O)cc1
",4.4625,0.314237943262,1.9939080319737807
"O=C([O-])Cn1c2c(sc1=O)C[C@H](c1ccccc1)CC2
",0.9322,0.8564167125959999,3.401500647687315
"CCn1c(C)cc(C(=O)Nc2cccc(C[NH+]3CCC(C(N)=O)CC3)c2)c1C
",1.65734,0.714939299634,3.304955473656745
"N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
",5.02038,0.489880313218,2.214640948786398
"CC(C)N(Cc1ccccc1)C(=O)CNC(=O)NC1CCCCC1
",3.0555,0.831687548677,2.0263067858904726
"O=C(C1CCCC1)N1CCCC[C@H]1CC[NH+]1CCCC1
",1.6265,0.8381432426809999,3.979172190952257
"CCOCCCC(=O)N1CCC[C@@H]1c1ccc[nH]1
",2.4949,0.787523946848,2.8939534081538767
"COc1ccc(-c2nc3nc4ccccc4nc3n2CC(C)C)cc1
",4.3111,0.535482355662,2.19264931309972
"Cc1cnc(-c2nc(C3CCN(C(=O)C4CCCC4)CC3)no2)cn1
",2.73122,0.84890483021,2.51784196325778
"C[C@H](Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)N1CCCCCC1
",2.5772,0.471221357737,2.62556279581627
"Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2CCCO2)cc1C
",4.41944,0.6740352267090001,2.6567736925050984
"O=C1CCC[C@@H](C(=O)c2ccccc2C2CC2)C1
",3.506,0.742830759196,2.7132171394452094
"CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
",3.21544,0.620636490429,2.5672662695303288
"O[C@@H](COc1ccc2c(c1)CCC2)CN1CCN(c2ccc(F)cc2)CC1
",2.8763,0.841701066275,2.515029422241314
"[NH3+][C@H]1CCCCC[C@H]1C(=O)Nc1ccc(Br)c(F)c1
",2.7175,0.8012881739800001,3.4192789536878814
"COc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc(OC)c1OC
",4.8544,0.6942312496359999,2.0615418445981484
"COc1cccc(N2C(N)=[NH+]C[C@@]23C[C@H](C)CC[C@H]3C)c1
",1.1054,0.8680890067,4.754171607636137
"Cc1cccc(SCC[C@H]2CCC[C@]2([NH3+])C(N)=O)c1
",1.74332,0.812124178161,3.918550361525327
"CC(C)(CNC(=O)C1CC=CC1)[NH+]1CCc2ccccc2C1
",1.4886,0.819508567017,4.029742911622599
"O=C(Cc1c(F)cccc1Cl)Nc1nc(C[NH+]2CCCCC2)cs1
",2.6856,0.8483939371539999,3.4167779544916907
"CC(C)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1
",1.7121,0.5466430514989999,3.8837162701840873
"C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C)C2)c1
",3.5822,0.6354647903639999,2.839109872782464
"CC(C)[C@@H](NC(N)=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O
",-2.7052,0.431357303317,3.579400029369093
"C=CCNC(=O)NC(=O)C[NH+]1C[C@H](c2ccc(OC)cc2)C[C@H]1C
",0.4677,0.6769356725929999,4.248994858572709
"O=C(c1cccnc1OCC(F)F)N1CCC[C@@H](c2nccs2)C1
",3.2018,0.8158982939180001,3.0679987511635582
"Cn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O
",2.9486,0.393424572813,2.6170265341181373
"C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1
",2.677,0.615488653613,2.309186210583425
"COCCc1nc(C)c([C@@H](C)N[C@@H]2CCCN(c3ccccc3)C2=O)s1
",3.48662,0.7893193001369999,3.221836050052632
"COC(=O)c1ccc(NC(=O)[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)cc1
",3.007,0.85683887611,4.687613344126043
"CC(=O)Nc1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
",3.9296,0.6363010739,1.7704793395344591
"O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N1CC[C@H](O)C1
",2.3376,0.7935643885570001,2.8769318615314496
"COCCNC(=O)c1ccc(N[C@@H]2C[C@@](C)(OC)C2(C)C)nc1
",2.0733,0.75559690346,3.5215318399483104
"CC[C@@H]([NH2+][C@H](C)Cn1c[nH+]c(C)c1C)c1cccc([N+](=O)[O-])c1
",1.93044,0.6288045262690001,4.882879092695565
"Cc1ccc2nc(C)c(C(=O)NCc3nccn3Cc3ccccc3)cc2c1
",4.02644,0.55630193054,2.1598058352609524
"Cc1csc(=O)n1CC(=O)NCC1(N2CCOCC2)CCCCC1
",1.36952,0.8777293865989999,2.7054287906120926
"Cc1cccc(OC2CCN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)CC2)c1
",3.18802,0.643190707759,2.3402505033264247
"Cc1ccc(/C=C/C(=O)NCc2nc(-c3ccncc3)no2)c(C)c1
",3.07804,0.716519697413,2.3194762361766426
"Cc1nccn1-c1ccc([C@@H](C)NC(=O)N[C@@H](C)C(C)C)cc1
",3.58542,0.8639414024590001,2.947896675113148
"CCN1c2nc3ccccc3nc2[C@@H](C2[NH+]=c3ccccc3=[NH+]2)[C@@H]1[NH3+]
",-3.4384,0.465116317518,4.9764608554618235
"CCNC(=O)[C@@H]1CC(=O)N(CC(=O)OC)/C(=N/c2ccc(Cl)cc2)S1
",1.9707,0.789431581224,3.0075763806745965
"Cc1nn(-c2ccc(Br)cc2)c(NC(=O)N[C@@H]2CCCNC2=O)c1C
",2.65174,0.729917886579,2.9432125488542433
"CC[NH2+][C@@H]1[C@H]([NH+](CC)CC)CCCC1(C)C
",0.4417,0.695783500527,5.696438012294697
"CO[C@@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(Cl)cc2F)C1
",0.006999999999999999,0.7946741196539999,3.517702445648405
"O=C(COc1ccc(Br)cc1)NC1CCN(C(=O)c2ccoc2)CC1
",2.8419,0.821878538298,2.138785851561259
"O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1F
",3.5959,0.5758151476560001,1.9396074762934568
"C[C@H]1C[C@@H](NCCNc2ncccc2C(F)(F)F)C[NH+]1C
",0.7774,0.7158796681470001,4.441522441315978
"NC(=O)CCN(C(=O)[C@@H]1SCCc2sccc21)c1ccccc1
",2.9871,0.895986245954,3.2315379487882967
"O=C(NCc1nc(-c2cccs2)n[nH]1)c1cc(-c2ccccc2)on1
",3.1182,0.5682340908300001,2.3979477018731075
"Cc1nc(C)c(C(=O)N2CC(C(=O)N3CCOCC3)C2)o1
",0.22224,0.798750534823,2.5377316840926465
"CC(=O)N1CCN(CC[NH2+]Cc2cc(F)ccc2Br)CC1
",0.8157,0.8038635354420001,3.0867588746694565
"O=S(=O)(N[C@@H]1C[C@H]2CCCc3cccc1c32)c1cnn([C@@H]2CCOC2)c1
",2.6877,0.890483023577,3.882322270978492
"COc1ccc(-c2nnc(SCC(=O)N3CCCC3(C)C)o2)cc1
",3.2383,0.761340774712,2.4043067858904705
"Cc1ccc(SCCC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)cc1
",2.84672,0.7971193033570001,3.0750839918436164
"O=C(CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1
",3.7144,0.6685303067589999,2.1879213317776363
"C[C@@H](Oc1ccccc1)C(=O)NNC(=O)c1cccc(Br)c1
",2.6776,0.817894121102,2.211984988900161
"Cc1nn(C)c(C[C@H](N)C(C)(C)[NH+]2CCCCC2)c1Br
",1.20822,0.87312472014,4.50925219964413
"O=C(NCc1cccnc1-n1cncn1)c1cccc(N2CCCS2(=O)=O)c1
",1.1322,0.698788374853,2.567539168594287
"Cc1cnc(Cl)nc1O[C@@H]1CCCC[C@H]1C
",3.39592,0.728873894082,3.3589594434217105
"Cc1cc(N(C)C)ccc1NC(=O)/C=C/c1ccc2ccccc2n1
",4.26112,0.6970856733769999,2.1566048656457646
"COc1ccc(C[C@H](C)CNC(=O)C(C)(C)C)cc1
",3.0361,0.876561773334,2.376313100416727
"COCCNC(=O)[C@@H]1c2ccccc2C(=O)N1c1cc(C)cc(C)c1
",2.7675400000000003,0.84819425827,2.705127933469628
"CCC[C@@H](C)N(C)[C@@H](C[NH3+])c1cncn1C1CC1
",1.6214,0.8072421552850001,4.144637320281934
"Oc1ccc(Br)c(F)c1Cl
",2.9472,0.666963825373,2.5489338637169325
"C[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)c1cc(-c2cccs2)nc2ccccc12
",3.2751,0.550369193349,2.789160792258105
"CCS(=O)(=O)[N-]c1ccc([C@H](C)[NH2+][C@@H]2CCCC[C@@H]2C(=O)NC)cc1
",1.9707,0.775501491464,5.04457577266419
"Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCCC2)s1
",3.5660199999999995,0.817023207133,2.5312288578792064
"Cc1oc(C)c(C(=O)Nc2ccccc2OC(C)C)c1Br
",4.69844,0.8294487737809999,2.170848478731765
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NCC(C)(C)O)C1
",1.3412,0.699579357274,2.840453546750183
"c1ccc(Cn2cccn2)c(CN2CC[C@]3(CCC[NH+](CC4CCC4)C3)C2)c1
",2.6023,0.832448280863,4.576399359373658
"Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)N2CCCC2)c1
",2.07372,0.811383338526,2.572865988545677
"COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)c(OC)c1
",3.484,0.808331205828,1.8357258306661404
"CCN(Cc1ccccn1)C(=O)[C@H]1C[NH2+]C[C@@H]1C
",0.2594,0.850622787336,4.09440503659923
"COC(=O)c1ccccc1NC(=O)Cn1ncc2c1-c1cc(C)ccc1OC2
",3.1762200000000003,0.696244500317,2.3303800446626632
"O=[N+]([O-])c1ccc(NCCc2ccccc2)cn1
",2.6444,0.644860421125,1.979280218891324
"O=C1c2ccccc2C(=O)C(O)(O)C1(O)O
",-1.5726,0.419247230224,2.7336012226010795
"Cc1ccc(-c2cnc(CCC(=O)Nc3ccc4c(C)n[nH]c4c3)o2)cc1
",4.40604,0.528617672611,2.3474869085835834
"CN(C1CC1)[C@@H](C[NH3+])c1ccc(Br)cc1
",1.8263,0.894708046842,3.337164144695132
"CC(=O)C1=NN(c2ccccc2)[C@]2(SCC(=O)N2c2ccccc2)S1
",3.5336,0.809000938032,3.6774343010922834
"CNS(=O)(=O)Nc1ccccc1
",0.5627,0.738364137242,1.879710792177068
"CCOc1c(F)cccc1C(=O)N[C@@H](C)c1noc(Cc2ccccc2)n1
",3.6892,0.6683652901780001,2.741560101688449
"CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1
",5.1722,0.687835155724,2.7221300711344
"CC1(C)[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)[C@H]2CCO[C@@H]21
",3.1832,0.643427477352,3.634989870856507
"COc1cccc(CC(=O)NCc2ccc[nH+]c2N(C)C)c1
",1.4342,0.8869084373139999,2.978638493663184
"CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2cccc(C)c2)c2ccccc12
",3.43062,0.6852865441399999,2.1074512463075514
"CCCCNC(=O)c1c(C(F)(F)F)nn([C@@H]2CCC[NH+](C(C)C)C2)c1C
",2.36842,0.750916236119,4.305097380613963
"CC(=O)NC[C@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)cc2[O-])C1
",1.0733,0.896089940746,3.1121030556411853
"CCN(C)S(=O)(=O)N[C@H]1CCN(c2ccccc2)C1=O
",0.578,0.880474463703,2.805367677499609
"CC(C)c1ccc(NC(=O)Cn2cnnc2C#N)cc1
",1.91188,0.924035404267,2.26960370747935
"Cc1cnccc1CC[NH2+][C@@H](C(C)C)C1CC1
",1.93052,0.8037842633660001,4.022603367980864
"CC[S@](=O)CC(=O)N(CC(F)(F)F)C(C)C
",1.5543,0.757906062661,3.4398015462676907
"CCC[C@@](C)(CO)NC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1=O
",2.2956,0.734805584032,3.2816657301053547
"CNc1nc([C@H]2CCC[NH2+]2)nc2c1C[NH+](CC(=O)Nc1ccccc1-c1ccccc1)CC2
",1.1633,0.465401391074,4.657642243447707
"CCOc1cccc(C=O)c1OC[C@@H]1CN(C)CCO1
",1.6072,0.746860230125,2.8730318217763835
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC
",3.8558,0.762658466039,3.1531315417023014
"CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccnc(Cl)n1
",2.9083,0.7960134304600001,2.926110086576992
"C[C@@H](CNC(=O)Nc1cncc2ccccc12)[S@](C)=O
",2.1233,0.909586041234,3.3093259942340465
"CC[C@H](C(=O)N1CCCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O
",3.2872,0.782830357457,2.7136120986856014
"CN(CCS(C)(=O)=O)C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",1.8819,0.901707115003,3.1739880298010954
"COc1ccc(OCCC[NH+]2CCC[C@H](C)C2)cc1
",1.7789,0.797300796972,3.9395659255839086
"C[C@@H](c1ccccn1)[C@@H]([NH3+])C(C)(C)S(C)(=O)=O
",0.6188,0.874771840571,3.849624682781068
"Cn1c(CC(=O)NNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)nc2ccccc21
",1.6994,0.849765504043,3.9741078403235184
"C[C@H]1CCCN(C(=O)c2ccc(F)c(F)c2F)[C@@H]1C[NH3+]
",1.5865,0.8323785795280001,3.6574144557725083
"C[NH2+]C[C@H](CC1CCOCC1)c1ccccc1Br
",2.5426,0.8864667094140001,3.6632403904023976
"Cc1ccc(/C=C/C(=O)N2CCn3cccc3[C@H]2C)s1
",3.47462,0.759047929796,3.150331416918084
"C[C@@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
",3.6742,0.759547789656,3.0270592376037087
"CCC1(CC)[C@H]([NH2+][C@@H]2C[C@H](C)[NH+](C)C[C@@H]2C)C[C@H]1OC
",0.4551,0.7703190163220001,6.2723566713086125
"CC(C)(C)C(=O)CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
",5.0093,0.612957376853,2.137815807991867
"O=C(Nc1ccc(F)cc1)c1ccccc1COc1ccccc1
",4.657,0.7093077941329999,1.560127089704304
"Cc1c(O)cccc1C(F)(F)F
",2.71942,0.64079194757,2.0552264249314103
"O=C1CC[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CN1
",1.622,0.654545272058,2.8254986751587015
"Cc1noc(CCN[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)n1
",3.96822,0.842473027759,2.8751373041285824
"C[C@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1)Cn1cccn1
",2.2491,0.632199567592,2.6350229541607053
"COc1ccc(/N=C/c2ccc(-c3ccc(C)c(C(=O)[O-])c3)o2)cc1
",3.37772,0.657481685187,2.5899836305428394
"CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)NC2CCCCC2)C1
",2.3401,0.910584670545,2.9230927686344628
"CC[C@H](C)NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC)cc1)N2
",5.05,0.688775384904,3.3962344737433035
"CC[NH2+][C@H]([C@@H]1Cc2ccccc21)[C@H]1CCc2cccnc21
",2.4032,0.915023205976,4.196249762270886
"C[C@@H](CCCO)Nc1cc(C(=O)N(C)C)ccc1N
",1.5435,0.6881173643780001,2.646565589104508
"Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1C(=O)OC(C)(C)C
",3.06782,0.8613484010439999,2.554161043490732
"C#CCOC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C
",2.2708,0.670527906188,2.577080404772333
"O=c1o/c(=C\Cl)[nH]/c1=C\c1ccc([N+](=O)[O-])cc1
",0.6817,0.650685798653,3.1873855798380686
"CN1CC[C@H](NC(=O)N(CCC(F)(F)F)C2CCC2)C1=O
",1.7336,0.866423604908,3.185918669373507
"N#CCCN(CCC(F)(F)F)C(=O)c1ccc2c(c1)CCCC2
",3.87368,0.798382985443,2.435420061435371
"CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1c1cccc(OC)c1
",3.33772,0.7847640583650001,2.8942174476472835
"C[NH2+][C@H](C)c1ccc(Sc2ccncc2)cc1Cl
",3.1404,0.919100148747,3.5991347865040333
"Cc1noc(C)c1[C@@H](C)NC(=O)N(Cc1ccccc1)Cc1ccco1
",4.35744,0.684608644653,2.8341970094474687
"O=C(Nc1ccccc1O)c1ccc2ncsc2c1
",3.2542,0.6911259913169999,1.962660691776266
"CCC(=O)N1CCc2cc(Br)ccc21
",2.7482,0.750122333328,2.0178533667572283
"Cc1nc(-c2cccc(NC(=O)NCc3ncn(C)n3)c2)n[nH]1
",1.23032,0.6783015310789999,2.6432236890577503
"CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
",3.0066,0.638105483397,2.020237489463661
"CCC(CC)C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1
",3.9913,0.7804126527899999,1.6984318990126417
"COc1ccc(N2CC[NH+](C[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1
",0.0717,0.821237632545,3.717334155416694
"C=CCOCCCC(=O)N1C[C@H](C)Sc2ccccc21
",3.4966,0.579997899722,2.997717651735897
"CCCNc1cc(CSc2nnnn2C)ccc1[N+](=O)[O-]
",2.2325,0.476617018506,2.398414937250944
"OCC1=C(CO)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@]3(O)[C@H]1C21CCCC1
",1.8648,0.6848046731440001,6.4036101373749865
"C[C@H](NC(=O)C1(NS(C)(=O)=O)CCCCC1)C(=O)NC(C)(C)C
",0.6579,0.691490223884,3.0526905362008847
"CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1Cl
",2.5482,0.792026320253,2.7138516145543488
"O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1ccc(F)c(Cl)c1
",3.367,0.315770108573,2.5733710279252002
"COC(=O)c1cc(-c2ccc(O)c(Cl)c2)ccc1Cl
",4.1526,0.814167142004,1.8457279376073568
"COc1ccc(CNC(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
",0.9191,0.7098351122840001,2.9592567754318946
"C[C@@H](C(=O)[O-])n1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1
",0.2911,0.7845073025020001,2.9747359323535143
"Cc1cncc(C(=O)Nc2ccccc2OC(C)(C)C)c1
",3.81962,0.903049007205,2.0054974665860157
"CC(C)[C@H]([NH3+])C(=O)N(C[C@@H]1CCCC[NH+]1Cc1ccccc1)C1CC1
",0.8815,0.768983363418,4.8264556197736015
"O=C(NCCCN1CCCc2ccccc21)c1cn(C2CCCCCC2)nn1
",3.7461,0.593735568276,2.3820883602326326
"C[C@]1(c2ccc(F)cc2F)CCCCC[NH2+]1
",2.3174,0.757595319456,3.886743853959999
"O=C(C[NH+]1CC[C@H](Nc2ccccc2)C1)NCC(F)(F)F
",0.4342,0.754370086364,4.1452587084533965
"Cc1cc(Br)cnc1N1CCC[C@@H]1C[NH2+]C(C)C
",2.09312,0.927001078356,3.869184035372812
"Clc1ccc(-n2nnnc2C2([NH+]3CCCC3)CCCCC2)cc1
",2.1538,0.939842719864,3.6716456553267767
"NC(=O)c1cnc(NCC2(O)CCOCC2)c(Cl)c1
",0.7873,0.772123255437,2.644356055280687
"CC1CCC(C(=O)c2ccnn2C)([NH+](C)C)CC1
",0.6962,0.816104369025,3.8766989424754303
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)c1cc(C#N)cn1C
",3.00818,0.8656548533149999,3.0736978753029875
"COc1ccc(NC(=O)c2cccn2CC(=O)[O-])cc1F
",0.638,0.891848654382,2.5091847344905247
"C[C@H](O)c1ccc(N2CC[NH+](C(C)(C)C)CC2)cc1O
",0.9489,0.766330770475,4.1281368150287445
"Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@H](C)[NH+]3CCCCC3)CC1)N2
",1.87782,0.802106974416,5.088619468613226
"COCCn1cc(NS(=O)(=O)CC(C)C)cn1
",0.9272,0.803840626847,2.484431799231862
"COC(=O)CCN(Cc1csc(C)n1)C1CCOCC1
",1.99562,0.755760079963,2.5209481840554044
"CC1(C)C([NH2+]C2CCS(=O)(=O)CC2)C1(C)C
",0.5616,0.7888460801039999,4.005960482853022
"C[C@@H]1CCC[C@@H]([NH+]2CCN(c3ncccn3)CC2)C1
",0.7602,0.867476610185,4.456443208301192
"COc1ccc(C(C)(C)CC[NH2+]C(C)C)cc1Br
",3.0972,0.846787251466,3.2341529259919137
"COc1ccccc1N1CCN(C[C@H](O)COc2ccccc2Br)CC1
",3.0196,0.736984347211,2.4218304065368645
"CCc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(C)C2=O)cc1
",4.14752,0.8137577701469999,2.7413818667654777
"C[C@H]1C[C@@H](C)C[NH+](C(C)(C)CNC(=O)CCn2cnc3ccccc3c2=O)C1
",1.2422,0.795562899744,4.201042680584221
"CC(C)(C)c1ccc(CN2C(=O)NC(C3CC3)(C3CC3)C2=O)cc1
",3.5947,0.838158915565,2.4593433365343973
"COc1cc(N)ccc1NC(=O)COc1ccc(C(C)C)cc1
",3.4183,0.784979472757,1.7914029941276794
"COC(=O)c1cccc(OC(=O)CCc2nc3ccccc3s2)c1
",3.6211,0.510249579727,2.0297364829197844
"C[C@H]1C(=O)CCN(Cc2cccc(Br)c2)[C@@H]1C
",3.2485,0.821295914542,3.024386682483493
"C[C@@H](c1nncn1C)n1cc(-c2ccc3c(c2)Cc2ccccc2-3)nn1
",3.2541,0.49665431482,3.1426519935813992
"CC[NH+]1CCC[C@@H]([C@@H](C)Nc2cccc(C(F)(F)F)c2)C1
",2.8206,0.8682305198450001,4.348218462536138
"CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)OC)c1
",3.2538,0.767375657904,2.2047921757676345
"N#CC[C@@]1(O)CCCc2ccccc21
",2.12418,0.734241305174,3.023591733534574
"Cc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1Cl
",3.24292,0.930090620191,1.9165044986259616
"C=CC[C@H](/C=C/CCC)OCC
",3.3239,0.520253176336,3.4861411358237
"C[C@@H](CCc1ccccc1)Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-]
",2.4114,0.590835578351,3.4543380988445573
"O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1cccc(F)c1
",1.9582,0.564805537325,2.1720668405722474
"Cc1noc(C2CC[NH+](C3CCC(c4ccc(O)cc4)CC3)CC2)n1
",2.57232,0.897762236382,3.622161878958519
"COc1ccc2cc(CNC(=O)N[C@@H](C)c3ccccc3)ccc2c1
",4.4088,0.6950052523379999,2.212094691711384
"CO[C@@H](C)/C(N)=N/OCC(=O)NC1(c2ccccc2)CCC1
",1.5057,0.4583807719100001,3.127320501246091
"O=C1C[C@@H](c2ccc3c(c2)OCCO3)Oc2ccc(Cl)cc21
",3.8177,0.777348223089,2.7136067165676536
"C[NH+](C)[C@@H](CNc1oc(-c2ccco2)nc1C#N)c1ccccc1Cl
",2.75738,0.704882088277,3.842955823889067
"NC(=O)[C@@H]1C2=C(CCC2)S[C@H]1NC(=O)CCC1=c2ccccc2=[NH+]C1
",-0.9401,0.6678636000429999,4.650826819634637
"C[C@H](CC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1)c1ccccc1
",2.9662,0.675285459459,2.695713148641495
"Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(CCOc4ccccc4)CC3)c2Cl)cc1
",4.0384400000000005,0.52294634291,2.153153715640082
"CCc1ccc(CN(C)CCc2nccs2)o1
",2.9730000000000003,0.7813149732889999,2.5567061422801167
"Cc1cc2nc(C3CCN(C(=O)Cn4ccnc4)CC3)cc(C(F)(F)F)n2n1
",2.65922,0.684788468963,2.795628187311154
"Nc1nc(SCC(=O)N(CCO)CCO)nc2sc3c(c12)CCCC3
",1.0576,0.491205878241,2.6890206836305968
"COc1cc(/C=C2\N=C([S-])N(C)C2=O)ccc1OCc1ccccc1F
",3.1291,0.5906572684170001,2.7154906064288884
"COc1ccc2c(c1)=C[C@@H](CN(C)C(=O)[C@H]1CCCO1)C(=O)[NH+]=2
",-2.0303,0.7384672513680001,4.378864823887449
"Cc1nc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])ccc1C#N
",-1.6245,0.6808328167509999,3.254578284758121
"O=C(CCNC(=O)c1cccc2ccoc12)NC1CC1
",1.8313,0.877840014295,2.1450542569298983
"Cc1noc(C)c1[C@@H](C)CN[C@H](C)c1cccc(N2CCOC2=O)c1
",3.70234,0.841903274737,3.3814351712829893
"Cc1cccc([C@H]2CCCCN2C(=O)c2cscn2)c1C
",4.12734,0.8034880097239999,2.775334383659221
"CC(=O)Nc1ccc(C(=O)[C@H](C)Sc2ncccn2)cc1
",2.7985,0.5188512755210001,2.4682058830073306
"CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(N)=O
",0.22162,0.7341710981530001,2.385521470290355
"N#Cc1ccc(NC(=O)COc2cccc3c2CCC[C@H]3O)cc1
",2.94548,0.898099795023,2.560707781263892
"CCCOc1ccc(NC(=O)c2ccccc2I)cc1
",4.3323,0.7506927600650001,1.6550194391161333
"O=C(NCCN1CCOCC1)c1nc(-c2ccc(F)cc2)no1
",0.9377,0.895942572449,2.1400910932953017
"O=C1c2ccccc2C(=O)N1c1ccccc1-c1nnc(-c2ccccc2)c([O-])n1
",3.0798,0.490133965897,2.562927083136069
"O=S(=O)(NC[C@@H](c1ccco1)N1CCOCC1)c1ccc(Cl)cc1
",2.2848,0.8457774861730001,2.627394068889309
"N#C/C(=C/c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)cs1
",5.66678,0.563289440387,2.2364572554913167
"Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)cc1
",2.39142,0.683948723247,2.2066637958176614
"C[C@H]1CCCC[C@H]1N(C)C(=O)Cn1c(-c2cccnc2)noc1=O
",1.9354,0.860417315402,3.3067083874480137
"CCc1cccc(C)c1NC(=O)[C@H](C)O/N=C(/N)c1cccs1
",3.28302,0.476120629354,2.8587882765854977
"O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc2c(c1)OC1(CCCCC1)O2
",4.1044,0.741183056796,2.930235574858166
"CCn1nc(C)c(CN2CCN(Cc3[nH+]ccn3C)CC2)c1C
",0.99024,0.8376584908079999,3.349985216760816
"CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)c(F)c1
",2.9459,0.768371697351,2.1159046298418023
"N#C/C(=C/c1ccccc1C(F)(F)F)c1ccc(F)cn1
",4.30368,0.585592598504,2.457311790193444
"O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
",3.257,0.7515598641879999,3.3592944981843353
"CC1=C2C(=O)N=C(COC(=O)[C@@H](NC(=O)[C@@H]3CC=CO3)C(C)C)N=C2S[C@@H]1C
",1.7619999999999998,0.6801264053380001,4.6501195806072735
"O=C(N[C@@H](c1ccc(Cl)cc1)c1ccsc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",3.9418,0.564473080329,2.7086546569763796
"Cn1cnnc1SCC(=O)Nc1ccccc1Oc1ccccc1
",3.3382,0.684329307246,1.95539126552848
"CNc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)ccn1
",1.843,0.893208650801,4.137869887148879
"CN(CCNS(C)(=O)=O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",1.7181,0.829922083239,2.5082300067872207
"C#CCN(CCC(=O)NC(N)=O)Cc1ccc(F)cc1
",0.8459,0.768687476366,2.3739051660208084
"C[C@@H]1CCC[C@@H](N2CCC([NH2+]C[C@H](O)c3ccncc3)CC2)C1
",1.7215,0.875822287342,4.2579413223900495
"Cc1ccccc1NC(=O)N[C@H](c1nc(-c2cccnc2)no1)C(C)C
",3.95882,0.7007174998639999,2.6677007516512123
"COc1cccc(N2CCC[C@@H](NC(=O)C#Cc3ccccc3)C2)c1
",2.8319,0.8717745466940001,2.6874950868641783
"C[C@H](NC(=O)C1CCN(c2ncccc2-n2cccc2)CC1)c1ccccc1
",3.9661,0.709870050812,2.671452641848438
"COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)N[C@@H]1c1ccccc1
",3.4131,0.839113513098,2.492239198949932
"COc1cccc(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)c1
",1.3371,0.765124870617,1.8510694555737288
"Cc1noc(C)c1COc1cccc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c1
",3.41374,0.855331505608,3.538198500437873
"CC(C)(C)c1cc[n+](/C(C(=O)c2ccc(F)c(F)c2)=C(/S)NC2CC2)cc1
",4.2406,0.33308055723700003,2.9606873949254826
"O=[N+]([O-])c1ccc(Cl)c(/C=N/n2cnnc2)c1
",1.7219,0.475770545899,2.6885050433790187
"COC[C@@](C)(O)CNC(=O)C(C)(C)Oc1ccc(Cl)cc1
",2.011,0.811506411813,2.837571691351528
"Cc1cc2c(c(=O)o1)[C@H](c1cc3c(cc1Br)OCO3)C(C#N)=C(N)O2
",2.6576,0.777202145291,3.3271129884146835
"Cc1ccc([C@@H](C)NC(=O)c2ccc(N3CCNC3=O)cc2)o1
",2.60862,0.908248927367,2.6620134947807674
"CCN[C@@]1(C#N)CCC[C@@H](Oc2ccc(F)cc2)C1
",3.01898,0.8970408016060001,3.277421962879948
"COC(=O)[C@]1([NH3+])CCC[C@H](N(CC(F)(F)F)C2CC2)C1
",1.1094,0.8008323282850001,4.294310682187603
"CC(C)n1cnnc1CNC(=O)Cc1ccc(F)c(F)c1
",1.9961,0.921935283581,2.34572611380087
"C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CCC1=O
",2.1814,0.872428092921,2.5749781882104177
"O=C1N=C(Nc2ccc(Cl)cc2)CS1
",3.0172,0.791912599408,2.625760585692138
"COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
",4.8319,0.629772601072,1.6434648324990029
"Cc1nnc(COC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)o1
",2.34422,0.770574199663,2.9853968088004006
"Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CC[C@@H](C)[C@H](O)C1
",1.74944,0.892004170856,3.700288603896822
"CCCCN1C(=O)N(c2cc(C)ccc2C)[C@@H]2CS(=O)(=O)C[C@@H]21
",2.51114,0.79291515563,3.2803054663219378
"CCOc1ccc([C@H]([NH2+]C)c2ccoc2)c(Br)c1
",2.7234,0.917500992471,3.7440307141058438
"Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)s2)c(C)c1
",4.27844,0.436442470899,2.475361272557196
"Cc1n[nH]c(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)n1
",2.11062,0.8443252134460001,2.929438884942821
"CC(=O)N1CSC[C@H]1C(=O)N1CCCC[C@@H]1Cn1cccn1
",1.1856,0.8489085843080001,3.4411923472381574
"COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC
",4.9006,0.555884870229,2.564144934648084
"Cc1cccn2c(=O)cc(C[NH+](C)CC(=O)[O-])nc12
",-2.23248,0.716269970017,4.248316807343285
"Cc1cccc2oc(CNCC(F)(F)F)nc12
",2.78812,0.896239825702,2.493693095752178
"Cc1ccc(-c2nnc(CCC(=O)NCC[C@H]3C[C@H]4CC[C@@H]3C4)o2)cc1
",3.92012,0.791691024121,3.9365721459344614
"C[C@@H]1CCC[C@@H]([NH+]2CCN(C(=O)c3ccoc3)CC2)C1
",1.199,0.8926654970810001,4.508783686541738
"O=C1CC[C@H](CC[NH2+]Cc2ccccc2F)N1Cc1cccnc1
",1.8654,0.7940626892460001,3.522265545239048
"Cc1ccc(Cl)cc1S(=O)(=O)N(CC(C)C)CC(F)(F)F
",3.85742,0.787906619479,2.280766697355247
"O=C(CCN1C(=O)/C(=C/c2ccccc2O)SC1=S)Nc1ccc(Cl)cc1
",4.2756,0.5371316251470001,2.1521081480728395
"Cc1cc(Br)cnc1N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",2.67872,0.920149144626,4.072266979478839
"Nc1cc2c(=O)[nH]cnc2cc1NCCC(=O)NC1CC1
",0.5859,0.612389842417,2.5236052892718033
"O=C(Nc1cccc(C(=O)Nc2nccs2)c1)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
",3.4227,0.515840154233,2.795599861929503
"CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)N1CCCC1
",3.684,0.725621658848,2.564613850571145
"CCC1(C[NH2+][C@H](C)CC(=O)Nc2cccc(C)c2C)CC1
",2.77414,0.791741298418,3.5489102541045643
"CN(C)c1nc(-c2ccccc2)c(CN2CCOC3(CCOCC3)C2)s1
",3.2575,0.808982221435,3.2208918721239113
"CC(C)C[C@H](NC(=O)c1cc(Cl)nnc1Cl)C(=O)[O-]
",0.6778,0.878071360826,3.3428538605977214
"CC(C)Cn1c([O-])c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)n(CC(C)C)c1=O
",1.0858,0.667196705881,4.078054212091285
"Cn1c(-c2ccccn2)nn(CCNC(=O)c2ccco2)c1=O
",0.6668,0.760027794759,2.4045663464004083
"OCC[NH+](Cc1ncn(-c2ccccc2)n1)[C@@H]1CCCc2ccccc21
",1.7221,0.718022220228,4.045036941053523
"COc1ccc(CCC[NH+](C)Cc2cnc3cnccn23)cc1
",1.3854,0.724533119833,3.6851960011836624
"CC[C@](C)([NH3+])CN(Cc1cccs1)C(C)C
",2.3691,0.814839331585,3.652313442510982
"Cc1ccc(-n2nnc(C(=O)N[C@@H](C)c3ccccc3)c2C)cc1F
",3.51424,0.773639343362,2.4958729884146815
"CCC(CC)NC(=O)NNC(=O)Cc1ccncc1
",1.1431,0.7062877708059999,2.230220206224081
"O=C([C@H]1CC(c2ccccc2)=NO1)N1CCCSc2ccccc21
",3.7086,0.8147080405480001,2.867688204270157
"CC(=O)NCCc1nc(CCc2ccccc2)nn1-c1ccccn1
",2.1261,0.7204576164059999,2.2759496555654732
"CCCc1ccc([C@@H](O)[C@@](C)(CC)[NH+](C)C)cc1
",1.9857,0.7969047803129999,3.887957355603755
"CCCN1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)CC1
",3.6897,0.652610558211,2.2572966412308113
"COc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
",4.7234,0.459609740529,2.6439010497926017
"CC(C)c1nn(C)c2sc(C(=O)N3CCO[C@@H](c4ccccc4)C3)cc12
",3.9719,0.677421448794,3.008654805705264
"CN(C[C@H]1CCC[NH+]1C)C(=O)COc1ccc(C[NH3+])cc1
",-1.0572,0.738782302264,4.5664164659501365
"CCc1c(C(=O)NCc2ccco2)c(C)nn1-c1ccccc1C
",3.5745400000000003,0.761484644884,2.2603882338542722
"COc1ccc(NC(=O)Cc2cc(C)on2)cc1C
",2.48124,0.91602068561,1.93361991594832
"CC[C@@H](CNC(=O)[C@@H]1Cc2ccccc2C(=O)O1)[NH+]1CCc2ccccc2C1
",1.3041,0.779059036384,4.259114541202234
"C[C@H]1CCN(C(=O)Nc2ncnn2C)CC[NH+]1Cc1ccccc1
",0.5263,0.880054958105,4.2330762804246005
"CCNC(=O)N1CCCN(c2nccs2)CC1
",1.3847,0.876469546667,2.2005774138656746
"Cc1ccnc(NC(=O)[C@@H](C)Sc2cc(Cl)ccc2Cl)c1
",4.81612,0.775649564812,2.577929449972217
"COc1ccc(F)cc1C(=O)N(C)c1ccc(S(C)(=O)=O)cc1
",2.5144,0.8586970565350001,1.9722236439415768
"Cc1ccc(OCCC/C([O-])=N/S(=O)(=O)c2cccnc2)cc1C
",2.0051400000000004,0.436091861402,2.713966443484852
"O=C(NCC1CCC1)c1c(F)c(F)c(F)c(F)c1F
",2.912,0.509896036338,2.31829940506298
"Cc1nc(C(C)(C)NC(=O)CC2CCCC2)sc1C
",3.69154,0.888433252474,2.646946280802624
"CSc1nc2n(n1)[C@@H](c1cc[nH]c1)C1=C(CC(C)(C)CC1=O)N2
",2.9862,0.8201960989560001,3.963724500697927
"CCOC(=O)CCC(=O)N1CCC(c2nc(-c3cccnc3)no2)CC1
",2.1809,0.7321424137100001,2.2966897971559685
"COc1ccc([C@H]2C(C#N)=C(N)OC3=C2[C@@H](c2ccccc2)CC(=O)C3)c(OC)c1
",3.91228,0.805484276918,3.5768880777346457
"CC1=C[C@@H](C(=O)N[C@@H](C)c2nnn[n-]2)[C@@H](c2ccccc2)O1
",1.2975,0.924850361858,4.7040262023221775
"c1ccc2c(CSc3nnc(NC4CC4)s3)cccc2c1
",4.5579,0.670013400485,2.101578608025221
"CC(=O)N(C)c1cccc(NC(=O)NCc2ccc3c(c2)CCC3)c1
",3.4797,0.877417263796,2.132260986989211
"O=C(CCSCCc1ccccn1)N1CCc2ccccc21
",3.3367,0.753093103413,2.2264021737548045
"C[NH+](C)Cc1cccc(CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)c1
",1.901,0.7719588013230001,5.1650519807464965
"Cc1nc2ccccc2n1CC(=O)N/N=C/c1ccc(N(C)C)cc1
",2.56102,0.574453689401,2.1533032405103363
"Cc1cccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c1C
",1.96244,0.838374795498,2.605268898483762
"C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccco1
",4.7617,0.430113202328,2.377249239983412
"CN(C(=O)C[S@](=O)c1cccc(Cl)c1)c1ccccc1
",3.1106,0.858960852096,2.7173161190580486
"Cn1c(CCC[NH2+][C@@H]2CCc3cc4c(cc32)OCCO4)nc2ccccc21
",2.528,0.70694483587,3.637247878911225
"COC(=O)[C@H]1CCCCN1C(=O)Cc1c(F)cccc1F
",2.0614,0.8059543588339999,2.5234376727838885
"COCCCNC(=O)NCc1ccc[nH+]c1N1CCCCC1
",1.3267,0.755100473249,3.13177528026368
"Cc1ccc(S(=O)(=O)/N=c2/cccc(C)[nH]2)cc1
",1.92114,0.903705077419,2.675662195222684
"CCOc1ccc(CN(C)CC#N)cc1OC
",2.04928,0.709875919667,2.0295405589273
"Cc1nc2cc(NC(=O)CC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)ccc2[nH]1
",3.53122,0.781649458568,4.785652786645618
"CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(C)c2=O)CC1
",2.0943,0.88765801168,2.459125302110708
"CN(Cc1nccs1)C(=O)CCCN1C(=O)c2ccccc2C1=O
",2.1779,0.756297484756,2.2634832564787057
"CC1(C)CCC[C@H]1[NH2+]C[C@@]1(O)CCc2ccccc21
",1.9625,0.8609927806640001,4.2723937577517415
"CSc1nnc(CN2C[C@H](C)O[C@H](C)C2)s1
",1.8692,0.779799465892,3.361162520344787
"Cc1ccccc1C(=O)N[C@@H](C)c1ccccc1C
",3.79444,0.858685619014,2.005274801091192
"Cc1c(Cl)cccc1NC(=O)C[NH2+]CC1CCCCC1
",2.73062,0.8575780201340001,2.9275781435695745
"CC(=O)c1cc(C(=O)N2CCCCCCC2)n(C)c1
",2.634,0.766331474492,2.0886210770513682
"Fc1cccc(F)c1CNCc1ccc(Cl)nc1
",3.303,0.845854258157,2.044582846806394
"CC(C)N(C)C(=O)c1ccccc1SC[C@H]1CCCO1
",3.4381,0.762657769349,2.7122869981789286
"Cc1ccnc(SCCCCCS)n1
",2.97722,0.34724139946000004,2.5207859703075237
"C[C@@H](NC(=O)[C@@H](C)n1c([S-])nnc1-c1cccs1)c1cccs1
",3.4123,0.691592829064,3.744476658206976
"Brc1cccc2c1CC[C@@H]2Nc1cccnc1
",3.9435,0.8745704474529999,2.6931093450676062
"CCN1CNC(=S)N(Cc2ccccc2)C1
",1.6136,0.8090394297679999,2.496260515482112
"CS(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1
",1.5211,0.8131282817309999,2.9200540567275604
"O=C(NC[C@](O)(c1ccccc1)C1CC1)c1ccc(F)cc1
",2.8533,0.885145502318,2.500920720910086
"C[C@@H]1C[C@H](NC(=O)NC[C@H]2CC=CCC2)CC[NH+]1Cc1ccccc1
",2.2779,0.707863616903,4.4652600725280935
"COc1csc(C(=O)N[C@@H](CO)c2ccco2)c1
",1.8131,0.872368591119,3.0174252842415914
"COC(=O)CSc1nncn1CCc1cccs1
",1.8474,0.601899308602,2.4209565502522707
"CCC[NH2+][C@H](C[NH+](C)C)[C@@H]1CCOC2(CCSCC2)C1
",0.1653,0.751175835062,6.075851534789032
"Cc1ccc(CNC(=O)N(C)[C@H](C)c2ccc([S@](C)=O)cc2)s1
",3.69652,0.869062447519,3.2565274443439165
"CCCS(=O)(=O)N1CCCc2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)ccc21
",3.824,0.666245895162,2.833804813315295
"C[C@@H](OC(=O)Cc1cccs1)C(=O)N1CCc2ccccc21
",2.8116,0.809863254509,2.58669236217205
"Cc1sc(-c2ccco2)nc1C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",2.17492,0.824481410718,2.9689731757676343
"Cn1ccnc1SCc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)o1
",5.0254,0.403243232317,2.9053932671658598
"CCN(C[C@H]1CCCO1)C(=O)NCCc1cc(C)cc(C)c1
",3.0564400000000003,0.867199887881,2.6481812668157922
"O=S1(=O)C[C@H](NCc2cccnc2)[C@@H](N2CCCCC2)C1
",0.8227,0.906463018053,3.1783562782911723
"Cc1cc(Br)c(NC(=O)CBr)cc1C
",3.39934,0.8148350741529999,2.1296281948397464
"CN(C)C(=O)N1CCN(C(=O)[C@@H]2SCCc3sccc32)CC1
",1.9043,0.789683642254,3.2741502494460644
"C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O
",4.64222,0.472379938804,2.3867938145793857
"CCC[C@H]1C[C@H]1NC(=O)Cc1c(C)nn(CC(C)C)c1C
",3.0032400000000004,0.8304354170530001,3.2470641431614187
"O=C(CN1CCCc2ccccc21)N/N=C/c1ccco1
",2.1825,0.693061545237,2.236424513732418
"C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)[C@H]2CCCO2)CC1
",1.3073,0.907163864071,3.1428447652293467
"O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)Nc1ccccc1
",3.0686,0.5241653263830001,3.7043032912656266
"Cc1cc(C[NH+]2CCCn3nc(CCC(=O)[O-])cc3C2)ccc1F
",0.00192,0.863114887841,4.488685196176345
"O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccnc1
",3.8477,0.576361483681,2.0863464943431325
"COc1ccc(CNC(=O)Nc2ccc(N3CCCC3)c(F)c2)cn1
",3.1512,0.862343627512,2.0494723900227956
"COc1ccc([C@@H](C)NC(=S)Nc2ccc(C)c(C)c2)cc1
",4.35964,0.787030638863,2.2137058732511328
"COc1ccc(N2CCN(C(=O)CC[NH+]3CCC(c4ccccc4)CC3)CC2)cc1
",2.1964,0.7986704279440001,2.9728091725983323
"N#CCCCSc1nnc(NC[C@H]2CCCO2)s1
",2.52488,0.611649170465,3.077509498362652
"O=C(COc1cccc(C(F)(F)F)c1)NCc1nnc2ccccn12
",2.4433,0.76722267477,2.202418083413912
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)/C=C/c1ccncc1
",3.5926,0.788475958044,2.775921005659709
"CC(C)[NH+](CCNC(=O)C1CCCCC1)C(C)C
",1.3846,0.7464665086869999,3.2365912501677387
"Cc1cc(C)c(S(=O)(=O)NC[C@@](O)(Cc2ccccc2)c2cccs2)cc1C
",4.08216,0.588278062296,2.981341384812792
"COc1cc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc(OC)c1
",4.3667,0.7803878357199999,2.8400318079918665
"CCCOc1ccc(N2C[C@@H](C(=O)Nc3nccs3)CC2=O)cc1
",2.9235,0.8660419216140001,2.554910456849175
"COc1ccc(CCN2CCN(C(=O)NCCc3ncnn3C)CC2)cc1
",0.9361,0.7943512307080001,2.245289867163466
"O=C(COc1ncnc2sccc12)NCC(F)(F)F
",1.7486,0.938796385388,2.4968710044824274
"O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc2noc(-c3ccccc3)c2c1
",4.5274,0.519050659091,2.3423697976474376
"C[NH+](Cc1cccc(-c2ccncc2)c1)[C@H](CCO)c1ccccc1
",2.887,0.6920141819850001,3.6180393591499143
"O=C(N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)C1=NO[C@H](c2ccccc2)C1
",3.6796,0.851970635055,3.4290117531411988
"O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)CN1
",1.1983,0.590428017357,2.65548124466833
"O=C(c1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1
",3.9883,0.727907353739,1.9174173098223692
"CCc1nc2sc([C@H](c3cccc(OC)c3)N3CC[NH+](Cc4ccccc4)CC3)c(O)n2n1
",2.5575,0.43921158462,3.861135462471324
"C#CCN(Cc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)CC1CC1
",2.8405,0.443029705705,2.6845113344148164
"O=C(CCOC[C@H]1CCCO1)Nc1ccc2c(c1)CCC(=O)N2
",2.0955,0.7908051759289999,2.750442155029816
"O=C(CC[NH2+]CC(=O)NC1CCCC1)NC1CC1
",-0.7227,0.547746787977,3.1537792268968925
"Cc1nc(C)c(CCC(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)c(=O)[nH]1
",2.07554,0.708686712757,2.842052582475887
"N#Cc1ccc(N2CCC(NC(=O)c3ccncc3F)CC2)cc1
",2.49118,0.940668555433,2.162575278906408
"CC(=O)Nc1cccc(C(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)c1
",1.7924,0.829611300734,2.4751277340560804
"CS(=O)(=O)NCCC(=O)N1CCC[C@H]2CCCC[C@H]21
",1.1069,0.853388854357,2.9419863557198127
"CC(C)NC(=O)c1ccc(NC(=O)[C@H](C)n2cccn2)cc1
",2.221,0.89102648604,2.414452405407502
"COc1cccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c1
",2.0738,0.6312587837070001,2.7029705961078268
"Clc1cccc2c1SCC[C@H]2[NH2+]C[C@@H]1CN(C2CC2)CCO1
",2.3035,0.913800467211,4.3333436521832125
"O=C(O[C@@H]1CC[NH2+]C1)C1CCOCC1
",-0.7081,0.625675236637,4.266683468994237
"O=C(CCCNC(=O)c1ccsc1)NCc1cnc2ccccc2c1
",3.1227,0.632826147176,2.123484534385282
"CCn1nc(SCC(=O)Nc2cccc(C)c2)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C
",4.4508199999999984,0.414552701794,2.78557099626917
"CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl
",3.75,0.613382947391,3.6341874396116745
"Cc1n[nH]c2ncc(C(=O)Nc3nnc(C4CC4)s3)cc12
",2.24752,0.774768700328,2.634297466586016
"O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)n2c(nc3ccccc32)N1
",3.3208,0.698071796815,2.789572664207036
"Cc1cc2c(NC[C@@H](O)C3CCOCC3)ncnc2s1
",2.19912,0.906952421563,3.1539520228094715
"CCCc1n[nH]c2c1[C@@]1(C(=O)Nc3cccc(C)c31)C(C#N)=C(N)O2
",1.9951,0.779769189504,4.197231004388986
"C[C@@H]([NH3+])c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
",3.3434,0.680398721179,2.945503341835272
"O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)OCc1ccccc1
",3.7108,0.742286691486,2.2683125663867365
"C[C@@H](O)[C@@H]1CCC[NH+](CC#Cc2ccc(F)cc2)C1
",0.8529,0.7709574274,4.5947268802350285
"COC(=O)C[C@H](c1cncn1C(C)C)[C@H](C)[NH3+]
",0.7411,0.784669032377,4.081554472990858
"O=C([O-])c1ccccc1O[C@@H]1CCOC2(CCOCC2)C1
",1.1571,0.846151173015,3.8985324861044286
"C[C@@H]1CCC[C@@H](NC(=O)[C@@H](C)N2CCCC3(C2)OCCO3)[C@@H]1C
",2.1547,0.867146023501,4.233508293683894
"CCOCC/C([O-])=C1/CCc2ccc(OC)cc2C1=O
",1.8651,0.470413616697,2.907092993193636
"CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(OC)c(F)c3)cn2)CC1
",0.2177,0.7609012903550001,4.01071625869443
"COc1cc([N-]S(=O)(=O)c2ccc([C@H]3N=NC(C)=C3C)s2)cc(OC)c1
",4.9602,0.665051155629,4.308944098844558
"COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1
",4.17652,0.360368026904,2.337344515743556
"Cc1ccc(-c2nc(C[NH+]3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)s1
",4.54964,0.526112177121,4.252106705958138
"COc1ccc(CCNC(=O)[C@H](C)NC(=O)[C@@H]2COc3ccccc3O2)cc1
",1.6986,0.7649885958470001,2.7661375511975805
"C[NH2+][C@H](Cc1ccccc1)c1cc(C(F)(F)F)ccc1F
",3.3215,0.819050358346,3.220364728486807
"O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1
",3.5410000000000004,0.656721876943,2.3241416210870245
"COc1cc(-c2nnc(N(C(=O)C3CCCCC3)C(C)C)s2)cc(OC)c1OC
",4.5526,0.626504348753,2.5502837249400296
"COC(=O)CCC(=O)N[C@H](C)c1cc2cccc(OC)c2o1
",2.5718,0.828015239718,2.5810874621540343
"CC(=O)Nc1cc(C(=O)NCCc2ccccc2F)nn1-c1ccccc1
",2.9423,0.6978141904299999,2.0786366511487118
"C=CCCC(=O)N(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",1.7668,0.7225952986990001,3.4904688940652933
"O=C(OC[C@@H]1CCCO1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",2.9160000000000004,0.716466861027,4.390377305646021
"Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NCCc4ccncc4)CC3)CC2)n1
",-0.013880000000000002,0.603961395336,4.141823568353033
"Cc1c(C[NH+](C)C2CCC(C)CC2)cccc1[N+](=O)[O-]
",2.49662,0.677999415766,3.8867346705066
"COC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1C
",2.35014,0.6362739299660001,2.6576957893877204
"CC(C)[C@H](CNC(=O)[C@@]1(C)CC1(Cl)Cl)N1CC[NH+](C)CC1
",0.5414,0.732964702262,4.707836686407648
"Cn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21
",-1.1964,0.7761433194480001,2.4652920413765305
"C[C@@H]([NH2+]CC(C)(C)S(C)(=O)=O)c1ccccc1Br
",1.8967,0.8989842719329999,3.875418987909637
"O=C(NC1CCCCCC1)c1cc(F)cc2[nH]cnc12
",3.1546,0.81564024157,2.2756966972482022
"COc1ccc(C(C)=O)cc1CN1CC[C@H]([NH3+])[C@H](C)C1
",1.3501,0.854485355358,3.4143698403878933
"CS[C@H]1CCCCN(Cc2cc(O)ccc2[N+](=O)[O-])C1
",3.0179,0.675760058823,2.9831573278492574
"COCCC1(C[NH2+][C@H]2CCOc3c(C(C)C)cccc32)CC1
",3.0137,0.8312379681380001,4.032017246964677
"COc1ccc(-c2csc(CNC(=O)C=C3CCSCC3)c2)cc1
",4.4933,0.7645184180850001,2.7563734633306765
"CCN(N)C(=S)Nc1ccc(F)cc1
",1.7181,0.449167739215,2.2847502213196678
"O=C(N[C@@H]1C[C@H]1c1ccccc1F)c1c[nH]c2cccc(F)c12
",3.732,0.738498273017,3.026455915872388
"CCC[C@@H](C#N)N1CCN(C[C@@H]2CN(CC)CCO2)CC1
",1.01698,0.74169678287,3.3346399731209333
"CCc1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1
",3.20008,0.809212340547,2.0244815989449982
"Cc1occc1C(=O)Nc1ccc(-c2nccs2)cc1
",3.96382,0.7642940647859999,2.076147360378176
"CSCc1ccc(NC(=O)C(=O)N(C)CC(=O)NC(C)C)cc1
",1.4711,0.778352434081,2.2560943635445536
"CCc1ccc(-c2ccc(C(=O)N[C@H](CC)c3nc(C)n[nH]3)o2)cc1
",3.81662,0.6934868265240001,3.0197610243224364
"C=CCn1c([O-])c2ccc(C(=O)NC(C3CC3)C3CC3)cc2nc1=S
",2.9437900000000004,0.63367420077,3.1125448816615924
"C[C@@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(S(N)(=O)=O)cc1
",2.9389,0.6497317035360001,2.7493831399404467
"CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)CSc1nnc([S-])s1
",2.1034,0.653238640063,4.198473580547988
"CCN(C)c1ccc(C(=O)Nc2cc(C)on2)cc1
",2.69142,0.91279390622,2.0392216576028925
"CCc1ccccc1OCC(=O)NC[C@H]1CCCN(c2ncccn2)C1
",2.4506,0.826843827775,2.6076821555247207
"CN(C)C(=O)C1(C[NH2+]Cc2ncc(-c3ccccc3)s2)CCCC1
",2.5221,0.874007907241,3.325060228739181
"COc1ccc(-n2cc(CNc3cccc[nH+]3)nn2)cc1
",1.7021,0.779393640374,3.182978856164179
"CC[C@H](NC(=O)C(=O)Nc1cccc(Cl)c1Cl)c1ccncc1
",3.5944,0.80571776053,2.629673372739345
"Cc1cccc(Sc2ncc(Cl)cc2F)c1
",4.33372,0.7570145373810001,2.273440783040641
"CN(CC(F)(F)F)C(=O)CNC(=O)C(=O)Nc1ccc(CC#N)cc1
",0.8280799999999999,0.775139041546,2.4312475622386405
"Cc1ccc(NC(=O)C2(c3cc(-c4ccco4)on3)CC2)cc1C
",4.2217400000000005,0.749387763198,2.584889138831649
"CCC1(CC)CC[NH+](C[C@@H](N)Cc2ccccc2)C1
",1.6514,0.808004464136,4.252952732110716
"Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccco2)cc1
",3.95102,0.649579218785,2.7706386421190867
"COc1cc(C)c2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
",4.13972,0.7261325961470001,2.8212846056240966
"C[C@H](NC(=O)NCc1cccc2cccnc12)c1cnn(C)c1
",2.5287,0.7764327418449999,2.6904323543827022
"CC[C@H]([NH3+])[C@@H](c1cccc(Br)c1)N(C)CCc1cccs1
",3.7467,0.7700061362170001,3.70150825213006
"O=C(NCCc1ccccc1Cl)C(=O)Nc1ccc2ncccc2c1
",3.1856,0.697210138651,1.9537089284843356
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NC1CCC(c2ccccc2)CC1
",2.2773,0.868843601158,4.138614691124786
"COC[C@H]1CCN(C(=O)c2cc(COc3ccc(C)c(C)c3)on2)C1
",2.97894,0.797960042905,2.7313417393820245
"O=C1C[C@H](C(=O)N2CCC(Cn3cc[nH+]c3)CC2)CN1Cc1ccncc1
",0.9845,0.801161875044,3.6821935897194056
"Nc1nc(N)nc(COC(=O)CNC(=O)c2cccc(F)c2)n1
",-0.3517,0.656272288329,2.227093859512296
"C[C@@H](NC(=O)Nc1ccncc1)C1CCCCC1
",3.1719,0.84930253419,2.4802063667337593
"c1ccc(-c2nnc(CC[NH2+]C3CCN(c4cccc[nH+]4)CC3)o2)cc1
",1.3256,0.7351389666689999,3.9281685427180992
"CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@@]1(C)C(=O)c1ccccc1N
",0.9218,0.471812395612,3.973189231049602
"C[C@@H]1Oc2ccccc2C=C1/C=C1\SC(=N)NC1=O
",2.53257,0.7709223118140001,3.605393040084902
"COc1ccccc1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
",3.2399,0.8396984111169999,1.7991277872676097
"COCCOC[C@@H]1CCN(c2ccc3cc(C#N)ccc3n2)C1
",2.59578,0.7654741715469999,2.8055808461894043
"Cc1csc(NC(=O)COc2ccc3ccc(=O)oc3c2)n1
",2.5754200000000003,0.7464204013079999,2.1656046758680763
"C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1cccc(Cl)c1
",4.2202,0.615263845599,2.5781993245231347
"CC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(C)=O)[C@@H](C(C)=C[C@@H]1C)[C@@H]2C
",4.081,0.435879593872,4.78557604166921
"COC(=O)c1ccc2nc(NC(=O)CSC3=NC(=O)[C@@H](c4ccccc4)C(=O)N3)sc2c1
",2.5508,0.434309634329,3.0332683636111533
"Cc1cc(C)n(-c2cccc(C[NH+]3CCC(n4cc([C@@H](C)O)nn4)CC3)c2)n1
",1.55394,0.709898044262,4.1211550386589435
"CCn1ccc2cc(CCC(=O)NCc3ccc(F)cc3)ccc21
",4.0493,0.702538363435,1.9726441752274757
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1
",4.07592,0.591428866547,3.1199999303721526
"O=C(Cc1ccc(F)c(F)c1)c1cccs1
",3.4517,0.7324713513359999,1.9493300138098704
"Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccccc2)c2ccco2)ccc1F
",3.67212,0.637243810677,2.6318587898424006
"C[C@@]1(NC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1
",-0.0587,0.736792648164,3.9061309566106766
"COc1cc(NC(=O)/C(C#N)=C/c2ccccc2)c(OC)cc1Br
",4.01198,0.599614849163,2.12073728160196
"COc1ccc(C2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)cc1
",4.6688,0.5971147397469999,2.141026348081468
"O=C(NCc1ccc2c(c1)OCO2)c1cccc(NC(=O)N2CCSc3ncccc32)c1
",3.8845,0.608815942442,2.483711169564513
"CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2c(F)cccc2F)C2=C1C(=O)CC(C)(C)C2
",5.9975,0.5511308788889999,3.62418523771848
"COC(=O)[C@H](Nc1ccc(CO)cc1)c1cccc(C#N)c1
",2.37678,0.828277353137,2.5519527308356444
"C[C@]1(C[NH2+][C@H]2CCCc3sccc32)CCCO1
",2.258,0.879011870138,4.557224319144705
"CNC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12
",2.69692,0.782254688126,2.1375604392066148
"COc1ccccc1NC(=O)[C@H](C)CS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
",3.1764,0.713731557118,3.1930903126715275
"COC[C@@H](C)NC(=O)C[C@@H](O)c1ccccc1
",1.2612,0.79196012772,2.6487493666078787
"C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(N)=O
",0.8012,0.624214754304,2.4794889977393466
"Cc1ccc(-c2csc3ncnc(NCCCO)c23)cc1C
",3.76944,0.6832122267849999,2.301376104439504
"Cc1ccc(C[NH2+]Cc2nnc3n2C[C@@H](C(F)(F)F)CC3)s1
",2.03632,0.936309159525,4.194048512473361
"C[C@@H]1CN(C[C@H](O)Cn2ncc3ccccc3c2=O)C[C@@H](C)O1
",0.8666,0.920104349634,3.3081208260551547
"O=C(Nc1ccc(F)cc1I)[C@H]1CCCC[NH2+]1
",1.4847,0.7888177724879999,3.937285037375299
"CCOc1ccc(CNC(=O)[C@@H]2CN(CC)CCO2)cc1C
",1.73062,0.876157619215,2.590143549694204
"CCOC(=O)c1ccc(S(=O)(=O)N2CC=C(C3=c4cccnc4=[NH+]C3)CC2)cc1
",-0.8562,0.6766986914650001,3.255492168972569
"CCCCNC(=O)C1CCN(C(=O)Nc2nc(C3CC3)cs2)CC1
",3.1807,0.762736477335,2.279911310777349
"Cc1ccc(O)c(C(=O)NCc2ccc(-c3csc(C)n3)s2)c1
",4.12404,0.719645931506,2.264757761139513
"CC(C)(C)OC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
",1.7643,0.6382178176100001,1.987242936175184
"CCCc1noc(C[NH+](CC2CC[NH2+]CC2)C(C)C)n1
",-0.2112,0.7514210249690001,5.177172712464642
"N#Cc1cnc(-c2cc(F)cc(Br)c2)nc1N
",2.49908,0.8750928907790001,2.4681395769305734
"C[C@H]1CN(Cc2cccc(-c3cnn(C)c3)c2)C[C@H](c2ccccc2)O1
",4.0491,0.687230052033,2.943674303690885
"Cc1nccn1-c1ccc(CNC(=O)NCC(C)(C)C(N)=O)cc1F
",1.63052,0.74625279077,2.5142462588010783
"O=C(/C=C/c1cccnc1)NCc1cccc(Cl)c1
",3.0646,0.8591650707520001,1.9162383141538888
"c1ccc(-n2cc(C[NH2+][C@@H]3CCCc4ccccc43)cn2)cc1
",3.0133,0.781352506346,3.3853090646289785
"Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)CC1
",3.66752,0.555972277985,4.987899665672058
"Cn1nc2n(c1=O)CC[NH+](Cc1c[nH]nc1-c1c(F)cccc1F)C2
",-0.1512,0.7141402513349999,4.548731338515285
"CN(Cc1ccnc(Br)c1)C[C@H]1CC[NH2+]C1
",0.8592,0.8453172318709999,4.234346529545284
"O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cncc(Br)c1
",3.4906,0.620337757845,2.275271815983876
"COc1ccccc1CNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
",4.7105,0.565130167526,2.1516024147010544
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccc(N3CCC[C@H](C(N)=O)C3)cc1)C2
",3.3329,0.8220583923989999,4.146255205130292
"CNC(=O)CC[NH2+][C@H]1CCC[C@H]1[C@@H]1CCCC[NH2+]1
",-1.0295,0.607462047888,5.56022363883655
"CC[NH2+][C@@H](CC)c1ccn(Cc2nccn2C)c1
",1.3043,0.830281188101,4.253170080621681
"Cc1cnc(NC(=O)[C@H](C)Oc2ccc(F)cc2Cl)s1
",3.65002,0.912072519719,2.5491408243527545
"C/C(=N\NC(=O)c1cccc(Br)c1)c1cc(C)ccc1C
",4.21994,0.6305838331520001,1.9903216045170515
"COc1ccc(-n2cc(CNC(=O)c3cnn(C)c3)nn2)cc1
",0.9394,0.768580085914,2.2370950177290787
"Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Sc4nncs4)cc3)c12
",5.45322,0.372626145112,2.5087168904155845
"CCOc1ccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1OCC
",3.5716,0.811613609227,2.31046062158574
"C[C@H](Oc1cccc2ccccc12)C(=O)NCc1ccccn1
",3.3185,0.7724581648100001,2.290152602791011
"C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC2CC2)o1
",3.9471,0.748731423817,2.9824131867256582
"CC[C@](O)(C(=O)[O-])[C@@H]1CCc2ccc(OC)cc21
",0.616,0.864490086349,3.7206652637670192
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N(C)C[C@@H]1CCC[NH+](C)C1
",0.2415,0.848468951575,4.771092565738238
"CC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O
",4.373,0.612952797233,2.5515576394135766
"O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",1.7443,0.680492322887,2.1234995276875672
"CCC1(CNC(=O)C(=O)Nc2ccccc2OC2CCCC2)CC1
",3.2529,0.7741112552670001,2.368437102632553
"CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(Cl)cc1)c1c(C)cccc12
",3.61932,0.6349298526070001,3.6408276220194464
"Cc1ccc(N[C@H]2CCC[C@H]([NH3+])C2)cc1C
",2.26844,0.7883310855079999,3.4937594434217107
"CN(CCOc1ccccc1F)c1ccc([N+](=O)[O-])cc1C(N)=O
",2.3480000000000003,0.61987102327,2.1969852515424666
"CC(=O)c1cccc(NC(=O)NCCc2ccsc2)c1
",3.3149,0.814501775632,1.932790289318563
"C[C@H]1CCc2c(C(=O)N3CCN(c4cc[nH+]cc4)CC3)csc2C1
",2.6494,0.83837817113,3.6948004902939933
"COc1cc(C)c(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1OC
",2.58202,0.693620829642,2.067219867931927
"O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(c2ccccc2F)CC1
",3.2962,0.444280088848,2.6699657078076307
"Cc1ccc([C@@H](C)NCc2nc(C3CC3)cs2)cc1C
",4.4881400000000005,0.837671031892,2.757605954222884
"Cc1ccc2ncc(C(=O)N3CCC[C@@H]3CC(C)C)n2c1
",3.29342,0.852583976267,2.9573107069969
"C=CCN(CC=C)C(=O)CSc1ccc2ccccc2c1
",4.1325,0.5438711661600001,2.282623620432169
"COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2OC)cc1F
",3.80322,0.827732050944,1.9173121287430632
"CC(C)[C@H](CO)[NH2+]C1CC(C#N)(c2ccccc2)C1
",1.19068,0.844469253594,3.965421245213108
"Cc1cccn2cc(CNc3cc[nH+]c4ccsc34)[nH+]c12
",2.70272,0.617729159505,4.643071411995446
"O=C1c2cc(Br)ccc2-c2c1cc(Br)cc2[N+](=O)[O-]
",4.3312,0.445077321605,2.3503270500333926
"CCC[NH2+][C@@H](Cc1c(Cl)c(C)nn1C)[C@@]1(C)CCCO1
",1.83552,0.876852333995,4.645751099129153
"COc1cc(OC)c(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)cc1Br
",3.6136,0.496470149076,3.1441505756219827
"CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1
",1.5015,0.5478272491080001,3.099280675919391
"NC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1
",1.69,0.786998256042,2.748590678318184
"O=C(NCc1ccccc1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F
",4.0664,0.678708465247,3.591335435812965
"[NH3+][C@H](CO)c1ccc(C(F)(F)F)cc1O
",0.6863,0.700730138336,3.563684710433336
"NC(=O)CC[C@H]1CCCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1
",2.5127,0.8248214236370001,2.764489827457993
"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)[O-])C1
",1.4859,0.849231573469,2.9940948896445767
"CC[NH+]1CCN(c2c(/C=C3\SC(=S)N(C)C3=O)c(C)c(C#N)c(=O)n2C)CC1
",0.1212,0.57007370575,3.8720174636910034
"Cc1c(C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)sc2ncn(C)c(=O)c12
",4.48712,0.515672290433,2.22245178831297
"N#C[C@@H](COC(=O)c1cccc(-n2cnnn2)c1)Cc1ccc(F)cc1
",2.34068,0.6335867983829999,2.9460384065368643
"CCc1nc([C@@H]2CCCN(C(=O)c3oc4ccccc4c3C)C2)no1
",3.70642,0.706916589724,2.8643889224806163
"COc1cc(OC)cc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)c1
",4.2415,0.712162135142,2.479791953740856
"COc1cc(C)ccc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
",3.92552,0.544775088693,2.0243937110930297
"O=C(Nc1ccccc1C[NH+]1CCC(O)CC1)[C@@H]1C[C@@H]1c1cc(F)ccc1F
",2.2466,0.738924820422,4.03383255119758
"[NH3+]CC1CCC(C(=O)NCc2ccc(C(=O)[O-])cc2)CC1
",-0.2854,0.806889782083,2.899300726038428
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(C(=O)N2CCOCC2)CC1
",2.6842200000000003,0.741400061913,2.315638557625069
"CC(C)NC(=O)C[NH+]1CCN(C(=O)CCl)CC1
",-1.5231,0.64072280086,3.976758220636543
"CCC[NH2+]Cc1cncc(Oc2cc(C)cc(C)c2)n1
",2.35914,0.8220206527339999,3.3591433257558108
"COC(=O)C1=CNC(=O)C[C@H]1c1ccccc1
",1.347,0.79004140243,2.8513542681445294
"Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1
",3.67722,0.418218215414,3.0625629910335483
"COC(=O)[C@@]1(C)C[C@@]1(C)C(=O)OC
",0.7487,0.607043176545,3.5900859628374486
"Cc1ccccc1/C=N/NC(=O)CCc1ccccc1
",3.07792,0.64760031367,1.7427415248344076
"NNC(=O)c1ccc(COc2ccc(C(N)=O)cc2)nc1
",0.363,0.425489695678,1.987707505699445
"CC[C@H]1CCC[C@@H](NC(=O)N[C@@H](C)c2cn(C)nc2C)C1
",3.05752,0.885342772336,3.3245627596183667
"Cc1cccc(/C=C2\Sc3ccc(C(=O)NC[C@@H]4CCCO4)cc3N(C)C2=O)c1
",4.01342,0.749153543899,2.826988567046701
"Cc1ccc2cccc(NC(=O)c3cnn(CC(C)C)c3C(F)F)c2n1
",4.58562,0.693797981752,2.5172275663867385
"C[C@H]1C[C@@H](Nc2ncc(S(N)(=O)=O)s2)CN1c1ccccc1
",1.8698,0.894025882719,3.3351795858060407
"CN(C)S(=O)(=O)Nc1ccc([C@@H]2CCc3nncn3C2)cc1
",1.2264,0.929208856877,3.143750745723983
"COC(=O)/C(C#N)=C/c1c(N2CCC(C)CC2)nc2c(C)cccn2c1=O
",2.3192,0.471239721445,2.663620731068791
"O=C1N=C(c2ccc([N+](=O)[O-])o2)N=C2S[C@@H]3CCCCC3=C12
",2.8591,0.612127701039,4.017433021512709
"Cc1ccccc1[C@H]1CCCN1c1ncnc2sc(C)c(C)c12
",4.95806,0.639105099044,2.7943372494875973
"COc1ccc(N2C(=O)c3ccccc3N[C@@]23C[C@@H]2CC=C[C@@H]23)cc1
",4.0598,0.812472664647,4.1091513867640135
"O=C(CSc1cccc(Br)c1)[C@@H]1CCOC2(CCCC2)C1
",4.8497,0.6791172249240001,3.5913839362935853
"Cc1c(C(=O)Nc2ccccc2C(=O)NC2CC2)sc2nc3n(c(=O)c12)CCCCC3
",3.63732,0.636018729844,2.3968577245814195
"CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)nn2)CC1
",0.32914,0.7314464628049999,3.2591725847212785
"CC[C@H](C(=O)[O-])[NH+](C)C1CCC([NH2+]C)CC1
",-2.466,0.580420668565,6.2426881017401366
"Cc1noc(C)c1[C@@H](C)NC(=O)C[C@H](C)S(=O)(=O)c1ccc(F)cc1
",2.86024,0.7862122714730001,3.2141922616553016
"COc1ccc([C@H](C)NC(=O)[C@H](C)OC)c(OC)c1
",1.9159,0.860263643066,2.679007784901064
"CC(C)(C)n1nccc1NC(=O)C(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
",1.6504,0.8122426327150001,3.891363170857439
"N#Cc1ccccc1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",1.99468,0.935922908177,2.6760440067775093
"Cc1cc2c(cc1C)O[C@H](C(=O)Nc1ncccc1C)C2
",2.94906,0.912476375511,2.711522701781776
"Cc1ccc([C@H](C)[NH2+][C@H](CO)C(C)C)c(C)c1
",1.94474,0.809842447395,4.0147360114523964
"O=C(C1CCCC1)N1CCN(CN2C(=O)[C@@H]3CCC[C@@H]32)CC1
",1.2892,0.7465521581739999,3.1232071137216737
"CCC[C@H]1C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
",2.6575,0.90559853174,3.2995982238093475
"COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3snnc3C)sc2c1
",1.25612,0.707261575451,3.3488376098030166
"CCCCCC[C@@H](C)NC(=O)Nc1nnc(C)s1
",3.32692,0.7333083711339999,2.594496035372813
"CC[C@H](C)[NH2+]CC(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",2.2393,0.731561144143,2.9792793138234033
"CC(=O)N1CCC[C@@H]1c1nnc2n1CC[NH+](CCO)CC2
",-1.6052,0.746016813582,4.620799973120934
"O=C(Cn1c(=O)cnc2ccccc21)N1CCN(C(=O)c2ccccc2)CC1
",1.3811,0.6995341240299999,2.0103562626113813
"C#CCOC(=O)c1cc(OC)c(OC(F)F)c(OC)c1
",2.0952,0.594265140385,2.384192718468361
"O=C(CNC(=O)c1ccc(Br)cc1)N/N=C/[C@@H]1C=CC=N1
",1.2901,0.627441242248,3.214656691351528
"COC(C)(C)C[C@]1(C)C[NH+]=C(N)N1c1cccc(Br)c1
",1.2382,0.8767713404790001,4.171762456054386
"Cc1cc(NC(=O)Nc2ccc(F)cc2F)n(Cc2ccccc2)n1
",4.16202,0.7187794115180001,2.0124137497194368
"CN(C)c1ccc(NC(=O)c2csc(Br)c2)cc1
",3.8289,0.901193131622,1.9965083490688365
"CN(Cc1ccc(Cl)s1)C(=O)C[C@@H](O)c1ccc(Cl)cc1
",4.137,0.851808485852,2.679206903553121
"CCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21
",4.137,0.556855770612,2.304135947029525
"CC(C)CCC(=O)NCC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1
",3.0366,0.827789679929,2.6440627682311497
"c1nc(C[NH2+]Cc2cncn2C2CC2)c[nH]1
",0.2047,0.771750091899,4.046100030176483
"N#CCCN1CC[NH+](Cc2ccco2)CC1
",-0.10622,0.7938415818800001,4.013213941796779
"O=C(CCCc1ccccc1)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F
",4.4288,0.783971892752,3.054587332352522
"Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)n(C[C@@H]2CCCO2)c1C
",3.97134,0.395614341681,2.8484129824459266
"O=C1NC(=S)N=[NH+][C@@H]1c1ccccc1
",-0.3248,0.6404359504179999,4.128549425842266
"C[C@H](O)C[NH+](C)Cc1nc2ccc(N)cc2o1
",-0.1945,0.663892916305,4.4039467479499415
"COc1ccc(C2(CNC(=O)N(C)C3CCOCC3)CCCCC2)cc1
",3.7175,0.846060322693,2.4898861048482757
"C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1N)c1ccccn1
",2.57064,0.236127769258,2.506640718894584
"CCN(Cc1ccccc1)C(=O)CS(=O)(=O)Cc1ncc(Cl)n1C
",2.037,0.751789159552,2.5583530837102977
"O=C(CCNC(=O)c1c[nH]c2nc(-c3ccccc3)ccc12)NCc1ccccc1
",3.6662,0.432003048665,2.106483648122806
"CCC[NH2+][C@@H](c1ccsc1)c1cccc(OC(C)C)c1
",3.5981,0.8073849538150001,3.7006407286589753
"COc1ccccc1[C@@H](C)[NH2+]Cc1cccc(Br)c1OC
",3.2909,0.852013342499,3.343907056410197
"CN(CC[NH+]1CCCC1)CC(=O)NCc1ccc2c(c1)OCO2
",-0.358,0.74672735467,3.428467442319413
"CCCN1C(=O)CCc2cc(NC(=O)c3cccc(OC)c3O)ccc21
",3.3423,0.847151963734,2.136152355638582
"CC(=O)Nc1ccc(S[C@@H](C)c2nc(-c3ccncc3)no2)cc1
",3.9433,0.684464739953,2.7002368782538597
"CCOC(=O)c1c(C)n(C)c2c1cc(O)c1c2c(-c2ccccc2)nn1-c1ccccc1
",5.37492,0.380094304401,2.542622604610644
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](C)Sc1nncn1C(C)(C)C
",3.95494,0.635949395932,3.0526041220755284
"COc1ccccc1Nc1nc(N)nc(CSc2nc3cc(C)ccc3[nH]2)n1
",3.68302,0.413420025773,2.4329767754318947
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(F)ccc1OC
",2.2959,0.86831302236,2.7401290793584963
"CCCCN(C(=O)COc1ccc2cc(Br)ccc2c1)[C@@H]1CCS(=O)(=O)C1
",3.7969,0.619439216914,2.793545429518513
"OCC[NH+]1CCC(c2nccnc2Oc2ccccc2F)CC1
",1.1626,0.8794820153790001,3.6182589463377823
"COc1ccc([C@H](CN2CC[NH+](C)CC2)NC(=O)c2ccc3c(c2)CCC3)cc1
",1.4853,0.788023102253,3.4491267836493766
"COc1cccc(C(=O)N2CC[C@@H](C)Sc3ccccc32)c1F
",4.3654,0.783939754525,2.7392686427097597
"C[C@H](NC(=O)N(C)[C@@H](C)Cc1cccs1)c1cccc(-n2cncn2)c1
",3.6624,0.701805282077,3.2571792932958754
"CC(=O)C(=O)c1ccc(O)c(C)c1O
",1.17792,0.553986906514,2.427445970307522
"Cc1ccc(CNc2ncnc(N(C)C)c2[N+](=O)[O-])cc1
",2.37132,0.671517484625,2.2156033021297823
"Cc1cn2c(=O)c(C(=O)NC[C@@H]3CCO[C@H]3C(C)C)cnc2s1
",1.85532,0.931514356371,3.720366077585673
"Cc1ccc(NCCNC(=O)c2ccc3c(c2)COCO3)n[nH+]1
",0.91252,0.813144719599,3.2243131369233176
"Cc1ccc(-c2ncco2)cc1NC(=O)CCC(=O)Nc1nccs1
",3.46392,0.689582857917,2.3485973900227957
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
",0.1337,0.8557942215909999,4.2644035318615146
"C[C@H]1CC(/C([O-])=N/S(=O)(=O)c2ccc3c(c2)CCC3)C[C@H](C)O1
",1.8264,0.627186380462,3.7899494910472127
"O=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(C2CC2)C[C@@H]1Cc1ccccc1
",1.2466,0.629148237929,3.005462926774543
"Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c1
",1.28784,0.726870002225,3.2320417260240744
"O=C(Cc1csc(-c2cnccn2)n1)Nc1ncc(-c2ccccc2)s1
",3.9048,0.549861650802,2.4036862327204034
"CCc1onc(C)c1NC(=O)CCC(=O)c1ccc(C)cc1
",3.4554400000000003,0.8115423464429999,2.2476146560518253
"CCOC(=O)C[C@H]1CC([O-])=C2C(=O)c3c(OC)ccc(Br)c3[C@H]2C1
",2.7152,0.731062739299,3.9390391566787817
"Cc1ccc(NC(=O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
",3.29722,0.8504927313189999,2.2983302564806056
"Cc1csc(CNC[C@@H](Cl)c2ccccc2)n1
",3.52122,0.8185970897499999,2.728256308960857
"CC[C@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1=O
",4.4113,0.55204002937,2.9088829123040987
"CSCC(=O)NNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
",1.68632,0.805153250305,2.4167647393132885
"COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])c1
",3.3268,0.489206039593,3.6176888015185824
"O=c1cc(C[NH+]2CCSCC2)occ1OCc1ccccc1
",1.3505,0.913628023296,3.5297598068908997
"CO[C@H](C)C(=O)NC[C@@](C)(O)c1ccsc1
",1.1067,0.8247510161149999,3.475621196552301
"Cn1ccc(N2CCC[C@H]([NH+]3CCC[C@H](c4nncn4C4CC4)C3)C2=O)n1
",0.3044,0.85997471206,4.902210210185613
"CCC(C)(C)N(C)C(=O)c1ccc(Br)nc1
",3.1047,0.78930107391,2.546717706117562
"C[C@H]1C[C@H](C)n2nccc2N1C(=O)c1cc(F)c(Cl)nc1Cl
",3.724,0.720687870908,3.780218940644751
"O=C(N[C@@H]1CC[NH2+]C2(CCC2)C1)[C@@H]1CSc2ccccc21
",1.6406,0.8797164113689999,4.844668933069294
"CCOc1ccc(Br)cc1NC(=O)N1CCS(=O)(=O)CC1
",2.1101,0.8791152605310001,2.2918645753393303
"Oc1ccccc1/C=N\n1c2ccccc2c2ccccc21
",4.3823,0.522286337989,2.1775529429855727
"CCOC(=O)[C@H](CC)N1CCN(C(=O)C[NH+]2CCCC2)CC1
",-0.8490000000000001,0.6801381240629999,4.025212532324479
"Cc1ncccc1C(=O)N1CC[C@H](C(=O)[O-])C1
",-0.39798,0.722378256323,2.9641297182263635
"CC(=O)[C@H](C)Sc1nncn1-c1ccccc1
",2.3369,0.778901109232,2.5823552296829924
"Cc1nc(CN2CCN(c3ncc(Cl)cc3Cl)CC2)no1
",2.4020200000000003,0.862558902331,2.3562320819706315
"CCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(C)cc2)c1C
",4.53206,0.63293875235,2.6395200130051144
"CC1=NN(CC(C)C)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
",0.2856,0.817333628741,2.9545254432363013
"C[NH2+][C@@H](C)c1ccc(N(C)CC(C)C)cc1
",2.033,0.8101346311900001,3.5445678253374577
"Cc1ccc(C[NH+]2CCC(CNC(=O)Nc3cccc(Br)c3)CC2)cc1
",3.37412,0.673366586541,3.1279741048482763
"CSCC[C@@H](C)NC(=O)NCC1([NH+](C)C)CCOCC1
",0.1209,0.6427578189450001,4.18417522994716
"COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nc(C)cs2)cc1
",3.56952,0.313808796899,3.276882721034683
"O=C(NC[C@@H]1COCCO1)c1nnn(-c2ccccc2F)c1-c1ccccn1
",1.6136,0.726180622383,2.997180033968513
"CCCCc1nnc(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)s1
",3.7821,0.522373384536,2.585450487384657
"COc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
",4.14604,0.5945543003379999,1.940429527243685
"O=C(NNC(=O)C1CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",0.6421,0.802738077358,1.8966965037430652
"Cc1ccc(N)c(S(=O)(=O)N[C@@H](C)C(=O)[O-])c1
",-1.00608,0.7052984602369999,3.0832804919207533
"COCCNC(=O)c1ccc(C[S@](=O)c2cccc(Cl)c2)o1
",2.617,0.7835672511470001,2.8779604231433358
"Brc1cnc(N2CCCC2)cn1
",1.8393,0.738752922386,2.3028967262430022
"Cc1ccc(Cl)cc1NC(=O)CS(=O)(=O)CC(F)(F)F
",2.56402,0.921085663732,2.2667078072257567
"COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1
",3.32782,0.463168091614,2.1915489647810062
"N#CCSCCCOc1nc(-c2ccccc2Cl)no1
",3.4156800000000005,0.7149177988840001,2.7116524001659723
"CSc1ccc(CNC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
",1.8581,0.802464621893,2.073589489463659
"CCCCO[C@H]1C[C@H](N(C)C(=O)Cn2ccc(=O)[nH]c2=O)C1(C)C
",0.9788,0.762568085667,3.6551053105249354
"Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
",4.53792,0.444947655717,2.2381260631815323
"Nc1cc(CCCNC(=O)c2ccc(-n3ccnc3)nc2)nn1-c1ccccc1
",2.3978,0.47419625656,2.493719039168285
"Cn1ccc2c(C(=O)N3CCC(C(N)=O)CC3)cccc21
",1.5158,0.917199226379,2.0784608303409047
"CCOC(=O)[C@]1(Nc2cc(C)cc(F)c2)CC[C@H](CC)C1
",4.05802,0.8015907446520001,3.2756465248450706
"CC[NH+]1CCC[C@@H]1Cn1c(CCCl)nc2c(C)ccnc21
",1.58822,0.8591063731020001,4.596405357736316
"N#Cc1cccc(S(=O)(=O)N2CCc3nc(-c4ccccn4)nc(N4CCCCCC4)c3C2)c1
",3.5376800000000004,0.556318434347,2.6122496238915485
"O=C(Nc1nnc(-c2ccco2)o1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",2.2605,0.6917208132439999,2.819059269428175
"COc1cc(Cl)ccc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",3.1633,0.624393767499,2.516794610454614
"Cc1cc(Cl)c(N)cc1S(=O)(=O)NCc1cscn1
",2.16562,0.8490406046789999,2.5238912512168246
"Cc1cccc(C(=O)N(C)Cc2nccs2)n1
",2.11872,0.837459824465,2.321584851071325
"C[C@@H]1CN(Cn2nc(C(C)(C)C)[nH]c2=S)CCO1
",1.91639,0.839014668647,3.6334465973822314
"Cc1cccc(CN2CCN(C(=O)CSc3nc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1
",3.87002,0.5691430211330001,2.3048984359212152
"O=S(=O)(/C=C/c1ccccc1)Nc1ccnn1Cc1ccsc1
",3.4055,0.7296001635770001,2.5683154331345683
"S=C(NCc1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
",2.5534,0.8431041928919999,2.799891710267038
"Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccccc3C(=O)[O-])cc2)c1
",1.68562,0.549974422182,2.1971604675281267
"Cc1cc2ncc([C@@H](C)[NH2+]CC(C)(C)CC3CCOCC3)c(C)n2n1
",2.81344,0.8700158670129999,4.049981120282814
"CC[C@@H]1c2ccsc2CCN1C(=O)[C@@H](C)Oc1ccccc1
",4.0514,0.820531713907,2.921913226359038
"CC(=O)C1=C(C)[C@@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)N=C1C
",2.70064,0.835745501763,3.1255800143375154
"O=C/C=C/c1cc(Cl)cc(Br)c1O
",3.0202,0.6491161374719999,2.72500590385498
"Cc1nc2ccc(NC(=O)CSc3ccncc3)cc2s1
",3.73052,0.724092866248,2.131060518288411
"C[C@@H](C(=O)Nc1ccccc1F)S(=O)(=O)Cc1nccn1C(F)F
",2.3593,0.8571909212700001,3.0032958749093783
"N#Cc1ccc2nc(N3CCO[C@@H](c4cccc(O)c4)C3)ccc2c1
",3.3899800000000004,0.764017697368,2.8416407138399418
"O=C([O-])CCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S
",0.2831,0.587514765199,2.6635943424515567
"C[C@H](SCC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C)c1nc2ccccc2[nH]1
",1.6351,0.879952834616,5.23833721025374
"CC(=O)c1cccc(OCC(=O)NCC(C)C)c1
",2.0402,0.788551906612,1.7206832438883044
"O=C1CC[C@H](C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)N1
",3.0959,0.821488422001,2.6664976331480936
"CC(C)COc1ncc(CNC(=O)N2CCC[C@@H](CCO)C2)cc1Cl
",3.0738,0.764818577777,2.934438043359737
"COc1ccc(NC(C)=O)cc1NCc1nc2c(s1)CCC2
",3.2109,0.875149417473,2.2710947857581854
"C/C(=C/c1cnc(-c2ccsc2)s1)c1nc2sccc2c(=O)[nH]1
",4.7301,0.550991112403,3.15413380282458
"COc1cc(CNC(=O)[C@@]23C[NH2+]C[C@@H]2CN(C)C3)cc(OC)c1OC
",-0.5464,0.7494481670029999,3.992469896557713
"[NH3+][C@H]1CCCCC[C@H]1c1nc2ccccc2n1C1CC1
",3.0294,0.828437379597,3.5139255963560627
"COc1ccc(C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1
",2.488,0.7258000656520001,2.0089221656342247
"O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/Nc1ccccc1
",0.0392,0.5811991820269999,3.05752350029956
"CCn1cc(C(=O)NCCC(=O)NCc2ccco2)c(=O)c2cc3c(cc21)OCO3
",1.7794,0.6174703932500001,2.4821801150279943
"COc1ccc(NC(=O)Cc2coc3cc(C)c(Cl)c(C)c23)cc1
",4.8928400000000005,0.7015111105419999,2.196804330970501
"C=CCNC(=O)[C@H](C)N1CCOC(C)(C)C1
",0.7879,0.73238197658,3.075022208163934
"Nc1ccc2c(c1)CC[C@@H]2NC(=O)[C@@H]1CCSC1
",2.1254,0.8058025278450001,3.2379223703966544
"Cc1n[nH]c2ncc(NC(=O)N3CC[C@@]4(CCOC4)C3)cc12
",1.91062,0.8476325901109999,3.8051730086408586
"CCCNC(=O)[C@H]1CCC[C@@H](C)[NH2+]1
",0.017,0.657551067555,4.411396102697589
"COc1ccc(/C=C/CBr)cc1Br
",3.8658,0.745784209154,2.2615435961626726
"Cc1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccc(Cl)cc3)on2)no1
",4.26872,0.671048096113,2.8608696917113865
"O=C(Cc1c(Cl)cccc1Cl)NCc1nc(-c2cccc(Cl)c2)no1
",4.5557,0.656266215325,2.124226317433413
"CCn1nc(C)cc1C[C@H](O)[C@@H]1CSCCS1
",1.96342,0.91417229334,4.030965242221628
"Cc1cc(CN(C)[C@H]2CS(=O)(=O)c3ccccc32)ccc1F
",3.09452,0.861397156383,2.9832819136042232
"C[C@@H](O)CC(C)(C)C[NH2+][C@H]1C[C@@H](C)N(C)C1
",0.4395,0.733140781874,5.024359012791445
"CCOc1cc(Cl)ccc1C[NH2+][C@H](C)c1cnccn1
",2.3533,0.88990322202,3.6004625910071515
"CC1CCN(S(=O)(=O)N[C@@H](C)Cc2ccco2)CC1
",1.7769,0.903647202547,2.8353386617588257
"Cc1cc(C(=O)NCCN2CC[NH+](C)CC2)c2c(C)nn(-c3ccccc3)c2n1
",0.59744,0.678729535857,3.133549258870623
"CC(C)c1cc(Br)ccc1NC(=O)C(=O)NCc1ccco1
",3.4204,0.799333646242,2.163893092369605
"CCC[C@H](C)NC(=O)c1ccc(C)cc1Cl
",3.56682,0.8345726651719999,2.1729549451943466
"COc1ccc(S(=O)(=O)Nc2nc3c(F)cc(F)cc3s2)cc1
",3.3839,0.762908154389,2.1116061191276785
"CC(=O)Nc1cc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)ccc1F
",2.5677,0.908926924065,2.91200754578094
"CN(c1ccccc1)c1ccccc1C(=O)Nc1nccn(C)c1=O
",2.8005,0.791557482963,2.201472254594844
"[O-]c1nnc2cc(Sc3ccccc3)ncn12
",1.3491,0.642425433434,3.07022596645594
"CCc1ccccc1NC(=O)[C@H](C)[S@@](=O)Cc1ccc(C(C)C)cc1
",4.6483,0.749210018778,2.9240258162901562
"C=C(C)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1
",3.54472,0.64470900765,2.9229529825530016
"C[C@H](C(=O)NC[C@@H]1CN(C)CCO1)C(N)=S
",-0.6446,0.672226042958,3.4015893539762727
"CNc1ccc(C(F)(F)F)cc1C(=O)Nc1cnoc1
",2.9874,0.900208464046,2.479672159027801
"O=C1CC[C@@H](n2nnc3ccccc32)N1CCc1ccccc1
",2.795,0.739923432877,2.786991260182784
"C=CCc1cc(C=O)cc(Cl)c1OCc1ccccc1
",4.46,0.553716012841,2.1383959573347564
"CCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1
",2.6796,0.620195372652,3.090069411349857
"C[C@@H]1CN(c2cc(Cl)c(Cl)cc2N)CCCO1
",3.1908,0.788059557368,2.7592626151167075
"COCCO[C@@H](C)C(=O)Nc1nc2c3c(ccc2s1)CCCC3
",3.1651,0.8128446459890001,2.893888997739346
"C[S@@](=O)c1cccc([N-]S(=O)(=O)c2cccc3ccccc23)c1
",3.9713,0.6941860762909999,3.5692923113488138
"C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2
",1.318,0.6331711009409999,3.3385322406305753
"NS(=O)(=O)c1ccccc1C(F)(F)F
",1.3528,0.792333932946,1.9498190472306
"C[NH2+][C@H](c1ccc(Cl)cn1)c1cc(F)ccc1C
",2.46512,0.907170250049,3.5192446507574267
"Cc1cc(Cl)ccc1NC(=O)CSc1nc(-c2ccccc2F)n[nH]1
",4.30342,0.624133961991,2.2447658623954947
"Cc1ccc(NC(=O)CN2CC[NH+](C3CCCC3)CC2)cc1C
",1.38504,0.889933081673,3.264788024722085
"C[C@H](Cc1ccccc1)C(=O)NC[C@](C)(O)c1ccc(F)cc1
",3.0282,0.851226904963,2.761569683354905
"Cc1cc(NCCCc2nc3ccccc3n2C)n2nccc2n1
",2.96912,0.568804499541,2.457866210583425
"COc1ccc(-n2ncc(C(=O)Nc3c[nH]nc3C)c2C(F)(F)F)nn1
",1.97352,0.7334011158820001,3.0155371817713528
"Cc1ccsc1-c1nc(C[NH+]2CCC(O)(CO)CC2)c(C)o1
",0.92204,0.794173830174,4.0722345234398585
"CC[NH+]1CCC[C@H]1CNc1cc(COC)ncn1
",0.1021,0.773081254148,4.680792784597838
"CCCc1cn(C2CC[NH+](C3CCN(C(C)C)CC3)CC2)nn1
",1.3232,0.8991863900139999,3.863917395351456
"CC(C)(C)OC(=O)N1CC[C@H](C(=O)N[C@H]2CCN(CC(F)(F)F)C2)C1
",1.9962,0.835327644757,3.0948446152718354
"CC[C@H](C)Oc1ccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)cc1
",4.6084,0.79704875348,2.8433621846566552
"CC(C)CCOc1ccc(C[NH3+])nc1
",1.2484,0.7774113579809999,2.887832064982078
"CC(=O)c1csc(NC(=O)c2scnc2C)n1
",2.36292,0.867169686662,2.4368266473070044
"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCC(c2nc3ccccc3o2)CC1
",2.30382,0.7219406630949999,3.9844527013964335
"COc1cccc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C2=O)c1
",4.340319999999998,0.5299171827929999,2.4403441522904568
"CC(=O)N1CCC2(CC1)C(=O)Nc1cc(Br)ccc12
",2.2813,0.7977840238420001,2.9489058605977228
"Cn1c(CCC(=O)Nc2ccc(-c3ccccc3)cc2)nc(=O)c2ccccc21
",4.1718,0.54056168927,1.9629610753673783
"COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)c(OC)c1
",5.263,0.462467310131,3.3247169098397453
"Cc1cc(C(=O)CCC(=O)NC[C@@H](O)c2ccccc2Cl)c(C)s1
",3.83104,0.709770034121,2.708186923860426
"C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2
",2.1682200000000003,0.6616200993110001,2.6400843877004263
"COC(=O)c1cncc(N2CC[C@H](C(=O)[O-])C2)n1
",-1.1606,0.657613995386,3.2569597276805045
"Cc1n[nH]c2ncc(NC(=O)[C@@H](CC(C)C)N3CCCCC3=O)cc12
",2.63202,0.870066901367,3.1590661752278706
"COC[C@H](N[C@@H](C)c1ccc(-n2cncn2)cc1Cl)c1ccccc1
",3.959,0.6719481056990001,3.088909511942329
"CN1CCc2cc(C[NH2+]C3CCN(c4ccc(C(=O)NCc5ccc6c(c5)OCO6)cc4)CC3)ccc21
",3.07,0.516806540008,3.079149520484199
"COc1ccccc1/C=C1/SC(=O)N(CNc2ccccc2OC)C1=O
",3.8097,0.7562665037790001,2.1820540216881934
"CCCC(=O)/C(=C/NC(N)=O)C(=O)[O-]
",-1.3423,0.342180130876,3.531911354922908
"Cc1ccc(-n2[nH]c(C(=O)NCc3ccccc3C[NH+](C)C)cc2=O)cc1
",1.04852,0.6193710965160001,3.077124139975673
"COc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(NC(=O)Cc3ccccc3C)cc12
",5.32242,0.417236734167,2.2014122918464882
"O=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1N1CCOCC1
",0.3556,0.432076573172,2.445822995923745
"CN(CC(=O)Nc1ccccc1N1CCOCC1)c1ccccc1
",2.5981,0.915209664922,1.9211774193746332
"CN(Cc1ccc(C#N)cc1)C(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",4.2645800000000005,0.866522635166,3.252436149844732
"COc1cc(/C=N/NC(=O)c2cc(Cl)ccc2O)ccc1OCC(=O)[O-]
",0.9468,0.555126034581,2.4846833356175058
"C[C@@H](N[C@H]1CC[NH2+]C1)c1ccc(Br)cc1
",1.4354,0.863192294477,4.10567381854098
"CCC1(CC)CC[NH+](C[C@]2(C[NH2+]C(C)(C)C)CCOC2)C1
",0.85,0.759898063434,5.51324705534905
"ClC[C@@H]1CCCO[C@@H]1c1ccoc1
",2.9861,0.6783884474770001,3.660858248446577
"COC(=O)C[C@H]1C(=O)NCCN1Cc1nc(-c2ccsc2)oc1C
",1.57502,0.832579228562,3.1125648341853958
"O=S1(=O)N=C(NC[C@@H]2CCN(c3ccccc3)C2)c2ccccc21
",2.2516,0.932209892281,2.7347695012830044
"Cc1cc(NC(=O)C[NH+](C)[C@H](C)c2ccccc2)no1
",1.1974200000000002,0.8715411888169999,3.806635334893388
"COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)cc1
",1.4392,0.842563250852,2.5734039278977345
"COc1ccccc1/C=C(/C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1)c1ccccc1
",4.2835,0.390681689229,2.9916926026215247
"COc1ccc(/C=C2/SC(=O)N(C[NH+]3CCCCC3)C2=O)cc1
",1.7578,0.859633099866,3.3494614512955128
"COC(=O)n1sc(SC)nc1=N
",0.76047,0.6986952944529999,3.8595160806386066
"COc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1C(N)=O
",0.5920000000000001,0.888485399747,2.8355859028351045
"CC[C@H]1CN(C(C)=O)CC[C@H]1CC(=O)Nc1nccs1
",2.3663,0.927990916035,3.1666957744538258
"CC#CC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
",2.5278,0.759317623357,2.8794352678567314
"CCn1nc(C)c(NC(=O)c2csc(Cc3ccc(C)cc3)n2)c1C
",4.12786,0.7208086504539999,2.252536730682138
"CC1(CNC(=O)CCCCO)CCCC1
",1.8455,0.665847754925,2.308273778144576
"Cc1ccccc1-c1noc([C@H](C)SCC2(CO)COC2)n1
",2.84812,0.8761208702700001,3.3059182395205067
"C[C@@H](C(=O)Nc1ccc(Cl)cn1)n1cc([N+](=O)[O-])cn1
",2.0394,0.6896814666840001,2.7909450201569506
"CN(c1ccccc1CNc1ccn(C)n1)C1CC[NH+](C)CC1
",1.1455,0.880273039931,3.5426950177290784
"C[C@H](CC[NH2+][C@@H]1CCOC2(CCCC2)C1)CCC(=O)[O-]
",0.5979,0.757773712021,5.329427243291058
"Cc1cc(SC[C@@H]2CCCCO2)n2c(nc3ccccc32)c1C#N
",4.3288,0.639789805005,3.116474336447838
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1
",2.59044,0.698848349938,3.5706060001974063
"CCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2c(c1=O)S[C@H](C)C2
",2.0278,0.588358944963,3.711580454938437
"N#Cc1ccc2nc(NCc3ccnc(OCC(F)F)c3)ccc2c1
",3.75748,0.71808069543,2.5626627746381807
"c1ccc(CC[NH+]2CCC[C@@]3(CCN(Cc4nc(-c5ccccc5)no4)C3)C2)cc1
",2.8501,0.682590662784,4.282295764038621
"CN(C[C@H]1COc2ccccc2O1)C(=S)NCc1ccccc1
",2.8329,0.867032659437,2.621883716453468
"COc1ccc(N2CCN(C(=O)c3cc(NC(=O)c4ccccc4)n(C)n3)CC2)cc1
",2.6434,0.685467116232,2.0901987770682577
"Cc1csc(=O)n1CCC(=O)N(C)[C@@H]1CCC[C@@H](C)C1
",2.64542,0.85395656767,3.26342410612216
"COc1ccc(CN(C)C(=O)CCNC(=O)c2ccc(F)cc2F)cc1F
",2.891,0.797202436486,2.0542899951020552
"Cc1cnc(C(C)(C)NC(=O)NC[C@@H](C)Oc2ccccc2C)s1
",3.76174,0.811555705856,3.1048624483359504
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)NCCc1cccc(F)c1
",3.4442,0.8375416061740001,2.9270260864812574
"CC[C@@](C)([C@H](O)Cc1nn(C)c2ccccc12)[NH+](C)C
",0.7899,0.86163287332,4.134191378849432
"O=C(c1cccc(F)c1)N1CCN(c2nc3ccc(F)cc3s2)CC1
",3.5369,0.6857926717399999,2.018055082330488
"CC[C@@H](C)n1ncc(C(=O)NCc2ccc(Cl)nc2)c1C1CC1
",3.7099,0.797231544388,2.9766666419701164
"C[C@@H](OC(=O)c1ccc(-n2ccnn2)cc1)c1ccccc1[N+](=O)[O-]
",3.0935,0.397443376158,2.7933764089378226
"CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1
",2.1795,0.556268718391,2.2739507228174745
"COC(=O)CS[C@H](C)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
",2.5774,0.800425988701,2.6697493342778085
"CN(C)c1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cn1
",2.2341,0.748800514956,2.3683012361766416
"CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
",3.0112,0.744296199449,2.9884997188280664
"CC(C)[C@@H](C)CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.0381,0.8427480411499999,3.471612047120264
"COc1ccc([C@H](CNC(=O)Nc2c(F)cccc2F)[NH+](C)C)cc1
",1.9807,0.750211391595,3.3048573171294464
"Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(c2cccc(C(=O)[O-])c2)C3)cc1
",1.35552,0.884826834784,3.2437473019725545
"CC(C)[C@H](C)NC(=O)N(C)C1CCCCC1
",3.005,0.7797506315070001,2.655738129451949
"C[C@@H](NC(=O)NC[C@H]1CCC[NH+](Cc2cccs2)C1)c1ccccc1
",2.6034,0.728209384251,4.09107760983833
"CCNS(=O)(=O)[C@@H]1CCN(CCOc2c(C)cccc2C)C1
",1.6958400000000002,0.8350014601710001,2.8988498833394054
"C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2O)SC1=S
",3.0863,0.268461354394,2.656629727066941
"C[C@@H](/[NH+]=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(S(C)(=O)=O)cc1
",0.3326,0.485878479175,3.9036686559744656
"C[C@H]([NH3+])[C@H](C)c1cc(F)c(Cl)cc1Cl
",2.8664,0.7599638857969999,3.810106169150132
"COc1ccnc(NC(=O)[C@@H](C)Oc2ccccc2Br)c1
",3.2587,0.883703767238,2.418838477531448
"CCOC(=O)[C@@H]1CCC[NH+](CN2C(=O)c3ccccc3C2=O)C1
",0.0981,0.648561303638,3.9307138179702887
"O=C(CCOC1CCOCC1)NNc1c(F)cccc1F
",1.9936,0.7930182282350001,2.4770120819706314
"CC1=C(C(=O)N(C)C)[C@H](c2cccs2)NC(=S)N1c1cccc(C)c1
",3.85452,0.805049993803,2.9775061465608843
"Clc1cccc(N2CCCC2)c1CNC[C@H]1CN(C2CC2)CCO1
",2.893,0.847350423656,2.8515499408434426
"COc1ccc(NCc2cn(C)nc2-c2ccccc2)cc1
",3.7078,0.757401771594,1.854733693725219
"Cc1cc2oc(=O)cc(C)c2c2occ(-c3ccc4c(c3)OCCCO4)c12
",4.98434,0.428013096186,2.667217677814353
"Cc1csc(=O)n1CCC(=O)/N=C(\N)c1ccc(F)c(Cl)c1
",2.33292,0.6853690991879999,2.688574895648296
"C[C@@H](CO)C[NH2+][C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",2.3483,0.828951574673,4.031952917310971
"CC(C)C[NH2+]Cc1ccc(N(C)C)nc1
",0.867,0.790578953337,3.5821015991041034
"CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
",4.4781,0.524365394685,2.3056437756032047
"O[C@@H](c1cccnc1)[C@H]1CN2CCC[C@@H]2CO1
",0.9782,0.8401059940889999,3.5964102621408127
"COc1ccc(Cn2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
",3.442,0.587973192367,2.1758113468605917
"CN1CC[C@H]([NH2+][C@H]2CCCC2(C)C)C1
",0.8326,0.7060534376180001,4.769901731280309
"Cc1cc(OCC[C@H]2CCCC2=O)cc(C(C)C)c1
",4.25652,0.758470002177,2.7390582553727576
"CCc1nn(C)cc1NC(=O)C(=O)N1CCC[C@H](Cc2[nH+]ccn2C)C1
",0.5549,0.824983647372,4.15337934647364
"O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cc2ccccc2oc1=O
",5.2125,0.364735154462,2.3428833060224488
"O=C(c1cccn1Cc1ccncc1)N1CCC[C@H](n2cc[nH+]c2)C1
",2.0243,0.7353973801270001,3.737613974455668
"Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)nc1
",1.97022,0.941304708357,2.6661539006335886
"COc1ccc(-c2ccc(N3CCC[C@@H](C(=O)Nc4cccc(NC(C)=O)c4)C3)nn2)cc1
",3.9657,0.575571350394,2.602457800528006
"Cc1c(C(=O)Nc2ccc3c(c2)COC3)cnn1CCO[C@@H]1CCCCO1
",3.01722,0.8357765362790001,3.081491350186786
"CCCn1cc[nH+]c1[C@H](NCC)[C@H]1CSCCS1
",2.2114,0.872158768576,5.023604914775354
"CCNC(=O)N1CCC(NC(=O)[C@H](N)c2ccccc2)CC1
",0.9965,0.786128404094,2.4757274206619466
"COc1cccc([C@H](CNC(=O)C(=O)Nc2cc(C)on2)[NH+](C)C)c1
",-0.06788,0.654952231712,3.5453088221461675
"C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
",2.1207,0.5828798175550001,3.157108946233578
"COc1cc(NC(=O)NCC(=O)NCC(F)(F)F)c(OC)cc1Cl
",2.1572,0.7190766033600001,2.187059486682326
"COc1cccc2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc12
",3.7284,0.623922367904,2.3960094489778303
"COc1ccc([C@@H]2C[C@@H](C)N(Cc3noc(C4CC4)n3)C2)cc1
",3.3336,0.831763975354,3.1638517200681933
"CCc1ccc(NC(=O)[C@@H](CC)N2CCCC2=O)cc1
",2.5885,0.894584385781,2.489131503673434
"C/[NH+]=C(/NC[C@H](C)c1ccsc1)N[C@H]1CC[C@H](SC)C1
",1.3813,0.574082044397,4.640080641683597
"CCNC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1
",1.7285,0.710237288109,1.975992566386738
"NC(=O)c1c(Cl)cccc1NC(=O)CCc1nc(C2CC2)no1
",2.2706,0.843001460191,2.3064496287430654
"CC[C@H](C)NC(=O)c1cccc(CNC(=O)N2CCC[C@H](CNC(C)=O)C2)c1
",2.2726,0.670569855421,2.85187129380113
"CCc1noc(C)c1C(=O)Nc1ccc(-c2ccccc2)cc1
",4.46472,0.740171953874,1.851143968778031
"C[C@@H](c1ccccc1)[C@@H](CC(=O)Nc1ccccc1I)C(=O)[O-]
",2.7896,0.7241135670550001,3.176342039124136
"COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)CC2)cc1
",4.126519999999998,0.40935047133,2.043651125726392
"C[C@H]1C[NH2+]CC[C@H]1NS(=O)(=O)N1CCCC1
",-1.1116,0.699969007263,4.437882520344787
"Cc1c(-c2ccccc2)n[nH]c1C(=O)/N=N/c1c(O)[nH]c2ccccc12
",4.49612,0.455191239593,2.9004301048482763
"CCc1c(-c2ccccc2)[n+]([O-])c(-c2ccc(OC)c(OC)c2)c(C)[n+]1[O-]
",3.17542,0.506160935015,2.9083413464534065
"C[NH+]1CCC[C@@H](NC(=O)N2CCC(CC(=O)[O-])CC2)C1
",-1.7749,0.6827705833740001,4.5963482469812975
"CC[NH2+]Cc1cc(Br)ccc1OC[C@@H](C)C(N)=O
",1.0326,0.799734707386,3.731525404289609
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC[C@H](Cn2ccnn2)C1
",2.1385,0.8501640590299999,3.6214373148586296
"O[C@H]1CCCc2[nH]c3cc(F)c(F)c(F)c3c21
",2.9549,0.676902538074,3.354552958815562
"CC(=O)Nc1ccc(C(=O)NCCNC(=O)c2c(F)cccc2F)cc1
",2.083,0.691621666373,1.8771891048482736
"O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1
",2.2666,0.768146595219,1.7551635242755843
"CCCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1
",3.88702,0.682883903779,3.2228356155820217
"O=c1c2ccccc2ncn1Cc1cccc(OC(F)F)c1
",3.0462,0.7353392709190001,1.9591541264175247
"COc1ccc(-n2nc(C(=O)N(C)[C@H](C)Cc3ccsc3)cc2C)cc1
",3.95402,0.638220312049,2.8466646994768023
"Cc1ccc2nc(N3C[C@@H](C)O[C@H](C)C3)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1
",3.76032,0.471171572221,3.6015091846873797
"CCOc1ccccc1NC(=O)N1CCC(OCC(C)C)CC1
",3.7542,0.842820441884,2.0624079386543084
"COc1ccc(Nc2nnc(SCc3ccc(Cl)cc3)n(N)c2=O)cc1
",3.05,0.488112225353,2.1546872857214563
"Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1Cl
",5.20034,0.6898905291609999,2.8984280980995045
"N#C[C@@]1(N)CCC[C@H]1CCSC1CCCCC1
",3.4635800000000003,0.8153012220710001,4.005712965926493
"COc1ccc(C[C@@H]([NH3+])c2cnn(C)c2)cc1
",0.9544,0.8655590491580001,3.133244652759915
"CC(C)[C@@H](Nc1ncnc2c1CCCCC2)c1cccs1
",4.6162,0.8005186104209999,2.9743078515028536
"CC(C)(C)C[C@@H]([NH2+]Cc1cc[nH]c1)c1ccc(F)cc1
",3.3947,0.8216560533589999,3.901093042134972
"Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccc(C(N)=O)c3)[C@H]2c2cccs2)cc1
",3.88832,0.635690242667,2.995235589046864
"C=CCNC(=O)[C@@H](C)Oc1c(F)cc(CO)cc1F
",1.5266,0.7786048199500001,2.8681610642176327
"Cc1ccc(NC(=O)[C@@H](C)O/N=C(/N)[C@@H]2CCOC2)c(F)c1
",1.78642,0.496615002005,3.2782746026876257
"CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
",4.7991800000000016,0.250428005515,2.3394930372630767
"Cc1cc(NC(=O)Nc2cccc(Cl)c2)ncc1Br
",4.44992,0.811707956778,2.0260756488946186
"CCc1ccc(N(C)C(=O)N2CC[C@@H](C(=O)[O-])[C@@H]2C)cc1
",1.2655,0.851184744285,3.57207224032741
"CCOC(=O)CN1C(=O)[C@H]2CN(Cc3ccco3)CCN2C1=O
",0.2911,0.5859353017660001,2.8810000036565064
"Cc1cccc(N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c1C
",2.40604,0.7987279550509999,3.224519825292571
"C[C@@H](CC(C)(C)c1ccccc1)NC(=O)CN1CCCOC1=O
",2.7013,0.8732063679819999,2.815436834277808
"COc1c(Cl)cccc1NC(=O)CNC(=O)c1ccoc1C
",2.61852,0.883677644966,2.104926635875282
"Brc1ccccc1N1CC[C@H]([NH2+]Cc2cc[nH]c2)C1
",2.1195,0.892408992392,3.9860173990592616
"C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1ccc(-c2ccccc2)cc1
",4.0315,0.692558202948,3.5390949093674653
"C#CCN(CC(F)(F)F)C(=O)c1ccc(-c2cscn2)cc1
",3.4478,0.790189542327,2.681380608132533
"CS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1
",3.2694,0.628473761525,2.1409712954837268
"CCc1ccc(CNC(=O)[C@@H]2c3ccccc3CCN2C(C)=O)cc1
",3.0111,0.923052943878,2.523682584452448
"O=C(NCc1ccccc1-n1cccn1)Nc1ccc(N2CCCC2=O)cc1
",3.3208,0.705105509446,2.1874289330303918
"Cc1cc(CNC(=O)NCCCc2c(C)noc2C)no1
",2.01986,0.798345398071,2.4057580924008786
"CC[C@H](CO)NC(=O)N[C@@H](C)Cc1cc(C)cc(C)c1
",2.3045400000000003,0.7487017827500001,2.9045349685930217
"COc1ccccc1C[C@H]1C(=O)N(c2ccccc2)c2ccccc21
",4.6998,0.6634360596459999,2.459606361890522
"COc1cccc([C@@H](CO)NC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)c1
",3.5927,0.738372444594,3.4211545888838386
"CCN(C[C@@H]1CCCN(C(=O)[C@H](C)[NH3+])C1)C(=O)OCc1ccccc1
",1.5141,0.854539564874,3.3352364899643065
"O=C(NCc1cc(-c2ccccc2)on1)c1c(O)cccc1O
",2.6828,0.685473075774,2.1565083044423647
"COc1ccc(OCCN(C)C(=O)N[C@@H]2CCc3ccccc32)cc1
",3.4029,0.859194382065,2.4749831532498483
"CC(C)Cc1nnc(NC(=O)N2CCC[C@H](C)[C@@H]2CO)s1
",2.3613,0.8951318555299999,3.3799152251103233
"Cc1ccc(C(=O)Oc2ccc(N3CCOC3=O)cc2)c(C)c1
",3.4792400000000003,0.628941727694,2.0551866368791596
"O=C(c1ccncc1)N1CCC[NH+](CCSc2ccccc2)CC1
",1.6047,0.846434363398,3.6360522346060176
"CC(=O)N[C@@H](C(=O)N[C@H]1CCCOc2c1ccc1ccccc21)C(C)C
",3.3304,0.8688606321279999,2.9809432183378815
"CN1C(=O)[C@@H]2[C@H](N=CN2CCCn2c(=O)[nH]c3ccccc32)N(C)C1=O
",0.2821,0.871592067957,3.762268402742518
"O=C(NOCc1ccccc1)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.519,0.833637711149,4.098252491799423
"O=C([C@@H]1CCCO1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1
",2.1648,0.855734031637,2.6514543070960013
"CC[NH2+]Cc1cc(F)c(OCCc2cccs2)c(F)c1
",2.7311,0.83126590904,3.2405813824359724
"NC(=O)c1nc(-c2ccccc2F)nc2c1[nH]c(=O)n2Cc1ccccc1
",2.0729,0.581214997067,2.2630889988010594
"Cn1c(=O)cc(SCC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c2cc(Cl)ccc21
",1.9444,0.5008591886899999,3.3779228784586763
"CCS(=O)(=O)CC(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",-1.2444,0.610581446642,4.452078607120243
"C[C@@H]1C[C@@H]1C(=O)NNc1ccc(F)cc1F
",2.0639,0.777905145308,2.881901339665003
"Cc1ccc(C)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
",3.2511400000000004,0.617489142487,2.6023998523549707
"Cn1nccc1/C=C(\C#N)c1nc(C23CC4CC(CC(C4)C2)C3)cs1
",4.4085800000000015,0.7376981627770001,4.3087757732657135
"CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(CC(C)C)C1=O)C1CC1
",1.99,0.7323064435500001,3.0355466900470383
"C[C@H](N[C@@H](c1cccc(Cl)c1)C1CCCC1)c1nccs1
",5.3786,0.773805381173,3.1078430374336694
"C[C@H](c1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1
",3.2715,0.72636365482,2.5105385160182045
"Cc1noc(C)c1C[NH2+][C@@H]1CCCN(c2cccnn2)C1
",0.81384,0.915868711656,3.9481237405318566
"Cc1cc2c(N3CCC[C@@H](C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)[nH+]ccc2s1
",4.24242,0.568774303687,3.5257436975986804
"O=c1[nH]nc(C[NH+]2CCCCC[C@@H]2c2ccco2)[nH]1
",0.3912,0.765649039754,4.805287164345148
"CN(Cc1ccc(C#N)cc1)C(=O)NCc1ccc([N+]2=CCCC2)cc1
",3.4084800000000004,0.825847325781,2.850735335617508
"CN(C)c1ccc(C[C@H](C(N)=S)c2nc3ccccc3[nH]2)cc1
",3.2413,0.696226435961,2.758499885313311
"CCOc1ccc(-c2nc(CSc3nc([O-])cc(-c4ccncc4)n3)c(C)o2)cc1
",4.26662,0.31045279613800003,2.7893371627116643
"COc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1
",3.75132,0.367131437045,2.0155704669458743
"C[C@H]1CC(C(=O)N(C)c2ccccc2F)C[C@H](C)O1
",2.9921,0.814008257931,3.1669174263907958
"CCCOc1ccc(NCc2ccc(C)cc2)cc1
",4.3959199999999985,0.790742197139,1.5066212512168258
"COC(=O)c1c(NC(=O)c2cc(C)n(C)n2)sc2c1CC(C)(C)[NH2+]C2(C)C
",1.96212,0.787264874871,3.4668125002995587
"CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(F)c(Cl)c1
",4.1906,0.750175039707,2.160422992778249
"CC(=O)c1c(F)cccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.3737,0.570054680858,2.115556412540583
"C[C@H](NC(=O)c1ccnn1C)C12CC3CC(CC(C3)C1)C2
",2.7548,0.9238700038299998,4.194819005047553
"CC(=O)N(C)c1ccccn1
",1.0643,0.607535186552,2.109404951681844
"CC(=O)C[C@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
",0.727,0.7672049491680001,3.2386446670600293
"COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnc3sc(C)cn3c2=O)c1
",1.88992,0.667851100915,2.433389562644681
"O=c1oc2c(O)cccc2cc1-c1nc(-c2ccc(Cl)cc2)no1
",3.869,0.539159899674,2.2820414996421916
"CCCNC(=O)NCc1ccc(S(N)(=O)=O)cc1
",0.5432,0.742459263272,1.7717501198694665
"Cc1cc(CN2[C@@H](C)CCC[C@@H]2C[NH3+])c2ccccc2n1
",2.52812,0.939495974764,3.515625357736317
"CC(C)(C)NC(=O)N1CCC(CNC(=O)c2cccc(Br)c2)CC1
",3.399,0.806561178791,2.1161698669270823
"CN1C(=O)CC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C[NH+](C)C)[C@@H]1c1cccc(F)c1
",1.5547,0.8090848329989999,4.2625370181220035
"C[C@@H]1SCCC[C@H]1Nc1cccc(C(=O)[O-])c1
",1.7461,0.8943094778339999,3.7575325499139343
"Cn1ccnc1SCC(=O)NCc1coc(-c2ccccc2)n1
",2.4836,0.703217047671,2.250345743123088
"C[C@H](S[C@@H]1N=Nc2nc3ccccc3n21)C(=O)NCc1ccc2c(c1)OCO2
",3.7565,0.6896483443160001,3.6183688692088367
"Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N1CC[C@H](CO)[C@@H](O)C1
",-2.06498,0.616124481947,4.294039127326945
"CC[NH2+][C@@H](Cc1ncccc1C)C1C(C)(C)C1(C)C
",2.56662,0.865191341138,3.973238783674645
"CCCNC(=O)c1ccc(N[C@H]2CC[C@H](SC)C2)nc1
",2.9174,0.839249053867,3.1482156703474065
"CCn1cc([C@H](N)C2([NH+](C)C)CCCC2)cn1
",0.3601,0.8119214345669999,4.4262128606158875
"Clc1ccc2[nH]c(C(Cl)(Cl)Cl)nc2c1
",4.043,0.692613442702,2.5990761322508438
"Cc1ccc(C(=O)Nc2cccc(CNCc3sc(C)nc3C)c2)cc1
",4.61046,0.640917370326,2.0151573480915186
"C[NH+](C)[C@@H](CNC(=O)Nc1cccc(C(=O)N2CCCCC2)c1)c1ccco1
",1.913,0.715048090531,3.3179811925050977
"COc1ccc(S(=O)(=O)N2Cc3ccccc3OC3(CCOCC3)C2)cc1
",2.8277,0.802194966037,2.8799769617514634
"CC(=O)C[C@@H]1CCCC[NH+]1Cc1ccc(Cl)c(Cl)c1
",2.9099,0.8993835150759999,4.323767197519522
"C[NH+]1CCN(C(=O)COc2ccc(Br)cc2F)CC1
",0.3239,0.8851997404549999,3.319815852087652
"CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H](n2cccn2)C1
",0.4706,0.8257469898800001,3.2639411242675798
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2Cl)CC1
",3.83472,0.498442995814,2.647815462304562
"CC(C)Sc1ccccc1C(=O)Nc1cccc(Oc2ccncc2)c1
",5.6267,0.562573934726,2.071833797155968
"C=CCCCN(C)C(=O)c1ccccc1-c1nc(C(C)(C)C)no1
",4.0723,0.570638064103,2.5134600767172905
"CC(C)(C)N(C(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1
",3.4414,0.599963927019,2.488171028842089
"O=C(Cc1cccc(O)c1)NCc1cccnc1Oc1cccc(F)c1
",3.5775,0.6938611496930001,2.0832430279251977
"COc1ccc(C)cc1C(=O)Nc1cc(C)c(Br)cn1
",3.72184,0.903670302371,2.0150707604264024
"CCN(CC)C(=O)C[NH+](C)[C@@H](C)c1ccc(C(=O)[O-])o1
",-0.9128,0.736108138687,4.678800087122291
"CC(C)Oc1cccnc1C(=O)Nc1ccc(CN2CCOCC2)cc1
",2.9533,0.85499286704,2.0656251817713525
"Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccs2)cc1
",4.45202,0.656471039808,1.9246397729738332
"COC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)n1
",2.33232,0.48621458215,2.7239378794573863
"C[C@@H]1CN(Cc2ccccc2CNC(=O)c2cccs2)C[C@@H](C)O1
",3.2873,0.889458484061,2.8474134041704198
"C[C@H]1CN(CC(=O)NC2CCCC2)CC[C@@H]1[NH3+]
",-0.0025,0.750184713381,3.556013319144704
"CC(C)(CO)[C@H](CN[C@@H]1CSCc2ccccc21)c1ccccc1
",4.3664,0.7838101479180001,3.3955766148727617
"[NH3+][C@H]1CCC[C@@H](N2CCC[C@@H]2CO)C1
",-0.0038,0.67629670051,4.261610958300087
"O=C(Nc1cccnc1N1CCCC1)c1ccccc1
",2.9341,0.921291183278,1.689281897086353
"c1cc2c(c([C@@H]3CCCN3c3ncnc4[nH]cnc34)c1)OCCO2
",2.4656,0.780078809278,3.2777974133709162
"CCOc1cccc(O[C@H]2CCCC(=O)C2)c1
",2.9758,0.795148968624,2.545693357626476
"CN(CCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
",2.342,0.777599695219,2.1394492581546647
"CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2o1
",2.97438,0.8505932776039999,2.8433960282215556
"COc1ccc(O)c([C@@H](C)Nc2ccc(C)[nH+]c2C)c1
",3.00484,0.890604945051,3.5554566285485585
"COc1ccc(OC)c(NC(=O)N2CCC(C[NH+]3CCc4ccccc4C3)CC2)c1
",2.5889,0.794732521762,3.497332541323332
"CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1F
",0.4178,0.694800901235,3.044572694162284
"O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1
",3.3907,0.7859990413179999,1.7766320583216864
"CCc1nccc(CN2CCCn3nc(C(=O)OC)cc3C2)n1
",1.4280000000000002,0.8029199497310001,2.70934326947733
"O=C(c1cccs1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
",1.96,0.6851611255,2.3311431216013343
"CC(C)n1cc([C@@H](C)[NH2+][C@@H](C)c2nc3ccccc3n2C(C)C)cn1
",3.7802,0.7200980224519999,4.0073348463904885
"C/C(=C/C(=O)NCC1(c2ccc3c(c2)OCO3)CCOCC1)C(C)(C)C
",3.5721,0.8148290550820001,2.8817923977882116
"C=CCc1ccccc1OC(=O)c1cccc(OC)n1
",3.0379,0.470015837417,2.2109327994400214
"CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21
",3.2238,0.295491164698,2.974529878786184
"C[NH+]1CCC(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
",0.4938,0.711450868099,3.1101935227276947
"c1ccc(N[C@@H]2CCN(Cc3cnn(-c4ccccc4)n3)C2)cc1
",2.9537,0.777884421198,2.6338858749093763
"O=C1NC2(CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)Nc2ccc(Br)cc21
",4.6474,0.52888763865,3.0694501805806267
"O=C([O-])COc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(F)cc2)C1=O
",1.8098,0.540935431375,2.6645282547218336
"C[C@H]([NH2+]Cc1cn(C)nc1C(C)(C)C)[C@@H]1CN(C)CCO1
",0.5001,0.8975590854279999,4.499956450853726
"COc1ccc2c(c1)CCCN2C(=O)COC(=O)/C=C/c1ccc(C)o1
",3.13242,0.600638816157,2.3420500715842434
"c1ccc(-c2ccc(CN3CC(c4nc(-c5ncccn5)no4)C3)cc2)cc1
",3.793,0.5169839499669999,2.2311936429017742
"CN(C(=O)c1noc2c1COc1ccccc1-2)c1ccccc1
",3.5106,0.7102118265790001,2.355754239104717
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)[C@@H](C)Cl)C3)c(C)c1
",3.74934,0.641463816396,3.2741409903092578
"Cc1cc(-c2cnn(CCNC(=O)Cn3nc(C)cc3C)c2C2CC2)on1
",2.35366,0.691865821329,2.8003905367368063
"COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1
",2.3912,0.788351992376,2.3187924341863013
"CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1
",4.0814,0.574731357013,1.7945486822049883
"C[C@@H]1CC(=O)N(c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)C1=O
",2.5013,0.5085572787,2.7694710103927047
"Cc1nc([C@H]2CCCN(C(=O)c3cc4cc(F)ccc4n3C)C2)ncc1C(=O)N1CCCC1
",3.67162,0.595244781841,3.0613028724549585
"O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2
",4.9532,0.5488780902220001,3.6677545762737793
"CC(C)C[C@H]1COCCN1Cc1ccc(-n2cccn2)cc1
",3.1192,0.8384948552500001,2.8085523896445768
"O=C(Nc1nc(-c2cccc(F)c2)cs1)[C@@H]1CC(=O)N(C2CC2)C1
",2.8986,0.91909472126,2.6499220740043987
"Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCc4c(c(C(=O)N5CCCC5)nn4C)C3)cc2)cc1
",4.01382,0.552359950976,2.8267701131683207
"O=C(N/N=C/c1ccccc1Cl)c1cc(C2CC2)nc2ccccc12
",4.5295,0.531090140019,2.1339300823304885
"COc1ccc2c(c1)OC[C@H](C(=O)NCCc1cccc3ccccc13)C2
",3.7584,0.730666824425,2.529694076574323
"Cc1c([C@H](C[NH3+])N(C)CC2CC2)cnn1C
",0.35332,0.8005421163519999,3.825287324443004
"COc1ccc([C@H](c2nnnn2C(C)(C)C)[NH+](C)C)cc1OC
",0.6792,0.892992629896,3.635340114364656
"COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC
",3.8027,0.550354921564,3.1014952146553183
"CC(C)c1nnc(SCC(=O)NCCc2cccc(Cl)c2)o1
",3.2974,0.7702208130339999,2.1914154167401065
"CN1CC[C@H](NC(=O)Cc2ccc(NC(=O)C3CC3)cc2)C1=O
",0.9245,0.860723484709,2.503080584277809
"CCOc1ccc(CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
",2.1597,0.791505785496,2.8066891462628942
"CC[C@H]1CCCC[C@H]1NC(=O)NC[C@H](O)c1ccc(F)cc1
",3.1271,0.7720652761769999,3.047985826568897
"CCc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1C
",3.34712,0.8355901515880001,2.047838050140392
"CCC(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cn2)C1
",2.178,0.908048299356,2.7460676822250623
"Cc1ccc(C(=O)N2CCC[C@@H](C(N)=S)C2)c(F)c1
",2.27242,0.847086492555,2.5572194700651782
"CCCOc1cccc(NC(=O)c2ccc(Cl)nc2Cl)c1
",4.4295,0.7919876705619999,1.943425628254856
"COc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OC
",1.0434,0.586562562133,3.0438726205681306
"CCOCC(=O)N[C@H]1CC[NH+](CC)[C@H]1c1ccc(Cl)c(F)c1
",1.35,0.836166427508,4.407538830677428
"CCc1ccc(C(=O)N[C@@H](C)c2ccccc2Cl)cc1
",4.3934,0.849692422822,2.0170790311459608
"O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1cccc(Cl)c1
",4.0714,0.875656297281,2.24063427846834
"CCc1nc(NC(=O)c2cc(C(N)=O)cn2C)sc1C
",1.70362,0.905492722564,2.5078132312888752
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCCC[C@@H]3C)CC2)cc1
",0.28522,0.83574707249,3.7944047567994215
"CC(=O)c1ccnc(OCC[NH+]2CCCC2)c1
",0.3417,0.7654864556029999,3.8725202710085314
"O=C1COc2cc(C(=O)OCc3nccs3)ccc2N1
",1.831,0.8784863005169999,2.4472242834550957
"COc1ccc(O[C@@H](C)C(=O)Oc2ccccc2C)cc1
",3.37652,0.612099913571,2.1579628582354933
"Cc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12
",4.48754,0.400966360201,2.4322740500882443
"Cn1c(=O)c2c(ncn2Cc2coc(-c3ccccc3)n2)n(C)c1=O
",1.137,0.566408031382,2.4113311928396985
"CS(=O)(=O)[C@H]1CCC[C@@H]([NH2+]Cc2ccc(-n3cccn3)cc2)C1
",1.2915,0.9060127277,4.062288783005253
"Cc1cccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c1
",2.28282,0.511486066141,3.1340964335515533
"COc1cc(C(=O)NCc2cccc(NC(=O)c3ccc(C)cc3)c2)cc(OC)c1Br
",4.95702,0.477366141021,1.9744920325148636
"CCOC[C@@H]1CCCN(C(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)C1
",-0.42,0.705788501145,4.0345861752278696
"N#Cc1ccc(OCCCNc2ccc(F)cc2Cl)cc1
",4.2317800000000005,0.779644791865,1.9078405435090942
"COc1ccc([N+](=O)[O-])cc1C(=O)NCCC[NH+]1CCCC1
",0.402,0.443057068749,3.362360081752513
"COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(Cl)cc(Cl)c1
",3.9146,0.718414464218,2.107760478474651
"O=C(Nc1cccc(F)c1F)C(=O)N1CCc2cc(F)ccc2C1
",2.6273,0.812694136821,2.2329407259188354
"C[C@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)C(=O)NCc1ccccc1
",1.5141,0.815920571495,2.748974918077081
"COC(=O)C1=C(C)N=C(C)/C(=C(\[O-])OC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C
",1.2634,0.504495240152,3.834855893493188
"C[NH2+][C@@H]([C@H]1CC[C@@H](C)[C@@H](C)C1)C1([NH+](C)C)CCCCC1
",1.4679,0.786867685992,5.385603493702847
"Cc1cccc([C@@H](C)CNC(=O)CSc2nnnn2C)c1
",1.53052,0.827151933915,2.6434371737504847
"COC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2
",3.4686,0.663353791916,2.7341424882729357
"CCC[NH2+][C@@H]1CCN(CCc2ccccc2)[C@H](C)[C@@H]1C
",2.3014,0.845685035387,4.134849062736228
"CCN1C(=O)C(=C(C)Nc2cccnc2)C(=O)N(CC)C1=S
",1.763,0.524364749763,2.6122318187252187
"CCCSc1nc2ccccc2n1[C@H]1CCCC[C@H]1O
",4.0144,0.83365744855,2.9830425724833844
"Cc1cc(C(=O)NCCCSc2nccs2)c(C)o1
",3.26514,0.645572757473,2.4540438153193875
"CO[C@@H](C(=O)N[C@@H]1CC=NN1C1CC[NH+](C[C@@H]2C=CN=N2)CC1)c1ccccc1
",0.9033,0.72812409512,5.312574411776233
"C[C@@H](NC(=O)C(C)(C)C)C(=O)Oc1cccc(N2CCCC2=O)c1
",2.2696,0.6791548177429999,2.7205318512407395
"Cn1ccnc1COC(=O)c1csc([C@@H]2CCCO2)n1
",2.0851,0.810885256412,3.0918257628625208
"CCOc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1[N+](=O)[O-]
",3.6359,0.5061666136199999,2.1473787618129325
"CC[NH2+][C@@]1(CO)CCC[C@@H](Sc2ccccc2)C1
",2.0357,0.859561849194,4.257963198799021
"C[C@H](C[C@H]1CCC[NH2+]1)[NH2+][C@@H]1CC1(C)C
",-0.1473,0.6500216611899999,6.274843002834499
"Cc1nn(CC(C)C)c(C)c1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C
",3.46234,0.879229659218,2.9248504464787946
"CCc1noc(CC)c1CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
",2.3276,0.539822488608,2.9338268405722463
"CC(C)n1ncnc1C[C@@H]([NH3+])[C@@H]1CSCCO1
",0.14400000000000002,0.854859873566,4.518949857606243
"O=C(N/N=C/C=N/NC(=O)c1cccc(Br)c1)c1cccc(Br)c1
",3.343,0.529382755573,2.325202487247937
"CCc1nn(C)c(OC)c1CNC(=O)Nc1ccccc1N(C)C
",2.3788,0.8529244665889999,2.495254482311696
"O=C([O-])c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Br
",1.7525,0.8916201855949999,2.355595037436217
"CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1
",2.7334,0.8109809281579999,3.2838901010050296
"CC(C)(NC(=O)Nc1ccccc1S(C)(=O)=O)c1ccc(Cl)cc1
",3.8003,0.837417049597,2.123286531800669
"CCc1nn(C)c(OC)c1CN[C@H](C)c1ccnc(Cl)c1
",2.8903,0.8270393478829999,3.1536954977175764
"C[C@H](C(=O)NC(=O)NCC(F)(F)F)N1CCc2cc(F)ccc2C1
",1.9604,0.8266064808560001,2.8247103127791995
"Cc1ncccc1C(=O)N1C[C@H](C)S[C@@H](C)C1
",2.35602,0.7675715097110001,3.1980557495866027
"CSc1cccc(-c2nnc(NC(=O)c3ccc(N(C)C)cc3)o2)c1
",3.7768,0.682344083769,2.207623067162558
"COC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1
",1.7229,0.81293535744,3.1431701493312367
"Cn1ncc2c(=O)n(CC(=O)NCCc3ccc(O)cc3)cnc21
",0.1945,0.7140785758660001,2.2059830302343624
"Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccsc1)Cc1ccco1
",4.69402,0.594171468257,2.325430541546579
"O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(Cl)cc1
",3.6035,0.713963489605,2.0939154581399944
"CCc1cc2c(N3CCC[C@@H](C(=O)N4CCN(c5ncccn5)CC4)C3)ncnc2s1
",2.6089,0.61897902417,3.0376617195767004
"Nc1ccc(F)cc1NC(=O)CN1CCc2ccccc21
",2.4091,0.851590989423,1.9632551588937088
"CN(CCCS(C)(=O)=O)C(=O)CNC(=O)c1cccc(F)c1
",0.4486,0.803089186794,2.120815664879064
"COc1ccc(C(=O)NC[C@H]2CCC[NH+](C(C)C)C2)cc1OC(F)F
",1.7297,0.7874983727399999,3.9136866858553727
"Cc1cccc(Nc2nnc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)c1
",4.6699199999999985,0.592495293002,2.2152499984114438
"Cc1occc1C(=O)Nc1cc(NC(=O)c2ccncc2F)ccc1F
",3.76582,0.722527072192,2.192929173341426
"CC(=O)N1CCC([NH2+][C@H](CC(F)(F)F)c2ccc(F)cc2)CC1
",2.3935,0.844615534773,3.7280098768602254
"CCOc1cc(O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(SC)n1
",3.3755,0.570491824546,3.0479991231495127
"N#Cc1[nH]nc2nc([O-])[nH]c(=S)c12
",-0.03923,0.586521491047,4.297912826931904
"Fc1ccc(N2CCn3c(SC/C=C/c4ccccc4)nnc32)cc1
",4.3744,0.611520391287,2.427247286072692
"CCN1C(=O)[C@@](C)(C(=O)Nc2cccc(C(N)=O)c2)Oc2ccccc21
",1.9282,0.824829747649,2.7128056373060967
"CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3ncnn32)cc1
",4.7053,0.559208164663,3.1321142920042737
"CC[C@H](C)[C@@H](CCl)Cc1cccc(F)c1
",4.2693,0.633751876818,2.9588953814363954
"Cc1ccc(F)c(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
",2.60252,0.685268497173,2.1546897257726934
"Cc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1
",3.90322,0.677254051705,2.05582985235497
"CN(CCS(C)(=O)=O)C1=NS(=O)(=O)c2ccccc21
",0.1119,0.812220746363,2.68407699782316
"CC(C)OCC[NH2+]C1COC1
",-0.6264,0.566661934792,4.268592643989537
"CO[C@@H](CNCc1c(C(C)C)nn(C)c1Cl)c1ccc(F)cc1
",3.8133,0.8076856737199999,3.0123065801569275
"Cc1ccc(-n2nnnc2SCC(=O)NCCc2cccs2)c(C)c1
",2.79164,0.640931345966,2.2479589284843358
"C[C@H]1C[C@](C[NH3+])(N2CCC[C@@H]2C2CCCC2)CS1
",2.1471,0.8539025271430001,4.5739381358779685
"C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC[C@H](C=O)[C@@H]21
",0.4411,0.42224587943,4.787050649175155
"CC(C)(C)c1cc(OC(=O)C2CC2)ccc1O
",3.0051,0.625104083219,2.121475812609788
"CC[C@@H]1CCC[C@H](NC(=O)[C@@H](C)NC(=O)c2ccoc2)C1
",2.4829,0.874723722147,3.2243107792200405
"CC(C)(C)c1cc(NC(=O)C[NH+]2CCC(COc3ccccn3)CC2)on1
",1.6795,0.8116902553450001,3.680638449350509
"CCc1nnc(-c2ccc(C)s2)o1
",2.66892,0.734483349455,2.3643719745410507
"C[NH2+]Cc1nc(C)ccc1OC[C@@H](C)C(N)=O
",-0.41658,0.732708880019,3.8293833651344973
"CCCc1c([O-])nc(S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)[nH]c1=O
",1.3593,0.630569599687,3.3883056373060967
"CC(=O)c1ccc(S(=O)(=O)/N=c2/cccc[nH]2)cc1
",1.5069,0.871104000498,2.655566214932355
"N#Cc1cccc(C(=O)n2ncc(C#N)c2N)c1
",0.8971600000000001,0.803922319031,2.492967733684223
"CC(C)c1ncc(CN2CCO[C@@H](C(=O)N3CCCCCC3)C2)cn1
",2.2034,0.8388464960600001,2.9330139224806158
"COC[C@H](NC(=O)CNC(=O)c1cccc(C)c1)c1ccc(F)c(F)c1
",2.50692,0.794334791909,2.507097944998403
"Cc1cc(C[NH+]2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)on1
",0.6679999999999999,0.665445549692,3.65752013430676
"CCNC(=O)C(=O)N[C@H](C)CC
",0.0372,0.606854964691,2.4690401658259558
"C[NH2+][C@H](Cc1cccc(O)c1)Cc1ccccc1Cl
",2.3926,0.8648301853020001,3.2602879118797734
"CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
",3.3002,0.34817347979900004,2.4905979790943484
"C#CCN1CCC[NH+](CC(=O)N2CCCC2)CC1
",-1.1674,0.6740313484389999,4.292747786852102
"O=C(c1ccc2snnc2c1)N1CCCC1
",1.9273,0.7601263820649999,2.2217720432697727
"COc1cccc(C(=O)CSc2nc3ccccc3[nH]2)c1
",3.5465,0.564234668151,1.904514742752472
"CC[NH2+][C@@H](C)c1cccc(-n2cc(C)cn2)c1
",1.82502,0.8598114497939999,3.684728306606068
"CCn1cnnc1CNC(=O)c1ccoc1C
",1.12942,0.871280958421,2.4527685049174788
"CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2ccc(C)nc21
",3.17742,0.8680606157619999,2.223140043809023
"CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1
",3.37812,0.7205485777670001,2.0752358616921662
"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC[C@@H]2CO)CC1
",-1.28162,0.700470127738,4.810634417058262
"CCc1nnc(-n2ccc3nc(C)c(C(=O)OC)c(-c4ccc(Cl)cc4)c3c2=O)[nH]1
",3.4816199999999995,0.492803177785,2.9613410657052253
"Cc1ccc(-c2n[nH]c(NC(=O)Cc3cccc(OCC#N)c3)c2C)o1
",3.37012,0.6955624850309999,2.7379097389439107
"C[C@H](NNC(=S)N1CCN(c2cccc[nH+]2)CC1)c1cccc[n+]1[O-]
",0.3964,0.364063820631,4.380054307096001
"CN1CCCN(C(=O)Nc2ccc(F)cc2)c2nc3ccccc3nc21
",3.6473,0.7077831881669999,2.2494947202328923
"CCOc1ccc([C@H]2N=C3Oc4ccccc4C=C3C(=O)N2)cc1
",3.0882,0.933556491892,3.1957059847994858
"CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O
",1.6238,0.83666170264,2.5772710174151108
"COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
",2.44312,0.623667290333,2.35511459383576
"CCCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
",1.3504,0.6262561757630001,4.367638248465294
"Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1
",5.2667199999999985,0.4670231939540001,3.1079140169117494
"COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1ccc(Cl)cc1
",3.8032,0.52199167989,2.8956754808154628
"CCN(CC(=O)NC(C)C)S(=O)(=O)c1cc(F)ccc1OC
",1.3695,0.826932428124,2.0973297232345023
"Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2cccc(C#N)c2)c1
",3.21462,0.92732074959,2.4994041204138093
"C[C@H](c1ccccc1)N(C)C(=O)c1ccccc1C(F)(F)F
",4.5386,0.779275578141,2.339402581952269
"O=C(c1ccc([C@H]2CCCN2C(=O)Cn2cnnn2)s1)N1CCCCC1
",1.7244,0.8199024124490001,3.0331471352818036
"CCOc1ccc(Br)cc1[C@H](N)C(F)(F)C(F)F
",3.748,0.810642003864,3.196898529644498
"CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)ccc2Cl)cc1
",3.6314,0.754746646502,1.8640797603195656
"CNc1nc([C@]2(C)CCCO2)ns1
",1.6054,0.792545968096,3.942100409285772
"O=C(c1ccccc1)[C@H]1C(/C=C/c2ccccc2)=NO[C@]12C(=O)Nc1ccccc12
",4.4327,0.637138660598,3.872977687115542
"CCOC(=O)C1(C)CCN(C(=O)Nc2ccccc2N2CCCC2)CC1
",3.4839,0.8177687821449999,2.2751806329148043
"COc1ccccc1C(=O)NC[C@H]1CC[NH+](CC(F)(F)F)C1
",0.8921,0.859960686586,4.005013820846516
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Nc4ccccc4)nc3)C2)cc1
",4.62452,0.6103743440199999,2.4476190822140644
"C#CCN1CCCc2cccc(OC)c21
",2.081,0.6820997419,2.451859773544525
"Cc1ccc(S(=O)(=O)CCCc2ccccc2)cc1
",3.40152,0.820405359407,1.6015053537809276
"CCC[NH+]1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1
",-0.3122,0.653180536926,4.56967230337834
"C[NH+](C1CC1)[C@@H]1CCC[C@](NC2CC2)(C(N)=O)C1
",-0.4178,0.645849793005,4.937369134549627
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)[C@@H]2COc3ccccc3C2)c1
",2.0232,0.842715711796,2.912205599792045
"Cc1nc(C[NH+](CCO)Cc2ccsc2)cs1
",1.0904200000000002,0.834563175704,4.3828716935762415
"CC1(C)C(CNS(=O)(=O)c2cnc(Cl)c(Cl)c2)C1(C)C
",3.3489,0.841469439753,2.759228917563384
"CC(C)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl
",2.4954,0.876836517609,1.795080617732662
"Cn1cccc1[C@H]1CCCCCN1C(=O)CNC(=O)c1cccs1
",2.9603,0.917328574661,2.773617480260548
"CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C[NH+]4CCCCCC4)CC3)cc2c1C
",2.77752,0.662652344369,3.3671914972564614
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cccnc2Cl)C1
",-0.1447,0.553943186985,4.000098779486982
"CCc1ccc(C[C@@](C)(O)c2cc(F)cc(F)c2)s1
",4.0389,0.8645758483079999,2.9914854463965384
"Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1C
",4.11214,0.588278992177,2.2803604984443027
"O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1
",4.0131,0.720069301956,2.1678430029771736
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)CN1CCCOC1=O
",2.0859,0.854512971822,3.051544019705757
"COc1ccc(C(=O)NNC(=O)C2=NNC(=O)CC2)cc1
",-0.2778,0.688164124258,2.2049606999628093
"O=C1[C@@H]([NH2+]C2CCCC2)CCN1CCCc1ccccc1
",1.7261,0.856313365988,3.5609198923440837
"O=C(CN1C(=O)COc2ccc(C(=O)N3CCCCC3)cc21)Nc1ccc(F)cc1
",2.8159,0.833747001465,2.1136051597507137
"COc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1
",2.7996,0.901145391058,1.8429037070000511
"CC(C)NC(=O)C[C@H](C)NC(=O)C(=O)Nc1ccc(Cl)cc1F
",1.837,0.717572198388,2.5992874844984883
"COc1cc(C)c(Br)cc1C(=O)c1c(F)ccc(N)c1F
",3.85752,0.649967601212,2.3715699940585426
"COc1ccc(/C=C2\SC(=O)N(CC(N)=O)C2=O)cc1
",1.2168,0.8527802162100001,2.0352987324543736
"CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)c(F)c2)C1=O
",3.1053,0.735841283341,2.948440372667042
"CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21
",4.6297,0.458612761462,2.424088557320891
"COc1ccc2oc(C(=O)Nc3ccc4nc(C)oc4c3)c(C)c2c1
",4.45174,0.571978993341,2.2367994485276714
"C[NH+](CC(=O)Nc1nncs1)Cc1cccc2ccccc12
",1.3447,0.7554943448029999,3.5791817165676547
"CCC[NH2+][C@@H](CC)c1ccn(Cc2ccc(Cl)c(Cl)c2)c1
",4.2677,0.752869714532,3.8639427800086334
"Cc1nc(C2CC[NH+](C[C@@H]3C[C@H]3c3ccccc3)CC2)no1
",1.94402,0.943294987427,4.34173621875126
"Cc1[nH]nc(C(N)=O)c1NC(=O)c1ccc(Cl)cc1
",1.72272,0.8027603711069999,2.053497464234576
"NC(=O)C1([NH2+]CCC2CCCC2)CCCCC1
",1.3183,0.754958598876,3.573545074776192
"Cc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
",4.20172,0.6195787846949999,2.835374508277688
"C[NH+](C[C@@H](O)COc1c(Cl)cccc1Cl)C1CCC(CO)CC1
",1.7989,0.697499540388,4.129727616047212
"CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)o2)cc1
",1.62122,0.756327635672,1.8854741768588887
"COc1ccc(S(=O)(=O)CCc2noc(C(=O)NC3CC3)n2)cc1
",0.9868,0.802651114146,2.3370245376295142
"CCCCCn1cnc2sc(C)cc2c1=O
",2.95662,0.757705487544,2.2315392445791016
"COCC[NH+](C)CCCNC(=O)N1CCCC[C@H]1C
",0.1216,0.663953668889,4.1250383150812056
"O=c1c(Cl)c(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1=O
",4.2594,0.493880093103,2.3289328039900195
"CC[C@@H]1Oc2ccc([N+](=O)[O-])cc2N(Cc2ccccc2F)C1=O
",3.4381,0.622450504485,2.7208318565396863
"CC[C@H](CO)[NH+]1CCN([C@H]2CCCN(c3ccccc3Cl)C2=O)CC1
",0.8068,0.823452077121,4.244575790382199
"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1
",0.99074,0.5246882526709999,3.396758367829773
"CCCNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O
",3.5119,0.853377352466,2.381525643309814
"Cc1ccccc1/C=C1\SC(=S)N(CCC(=O)N[C@@H](C)C(=O)[O-])C1=O
",0.8409200000000001,0.592959580338,3.1059115469150047
"CCC[C@H](Cc1ccc(O)cc1)[NH2+]CC
",1.6867,0.73900321905,3.634163662250748
"C[NH+](CC(=O)N1CC(=O)Nc2ccccc21)Cc1ccccc1N1CCOCC1
",0.5232,0.790376901734,3.525536124308716
"Cc1cccc(CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)c1
",1.75922,0.855590336936,2.9781570135381426
"CCOc1ccc2nc(S[C@@H](C)[C@@H](C)C(=O)NN)[nH]c2c1
",2.0682,0.330102300983,3.3964327317416227
"CCC1CCC([C@H](O)[C@H]2CCO[C@]3(CCOC3)C2)CC1
",3.1494,0.852113530125,4.398412806558002
"C[C@@H]([NH2+]Cc1nncn1C1CC1)c1nc(-c2ccccc2)cs1
",2.5611,0.7555666797920001,3.662587505202034
"Cc1ccc2ncc(C(=O)O[C@H]3CCC[C@H](C)C3)c(=O)n2c1
",2.73842,0.796013033177,3.1312547719102604
"O=C([O-])/C=C/C(=O)N1CCn2c1nc1ccccc12
",-0.311,0.71467616061,2.9894438153193903
"CC(C)Cc1ccc([C@@H](O)[C@@]2(C#N)CC[C@H](C)C2)cc1
",4.248480000000002,0.8534588120379999,3.667148510656729
"COCCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S
",3.0904,0.609822136416,2.3118348237315183
"CNC(=O)c1ccc([C@H]2CCCN2C(=O)CCc2cc3n(n2)CCC[NH2+]C3)s1
",1.0676,0.795223886625,4.007587538658944
"C[NH+](C)C[C@H](O)Cn1cc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1
",-0.08802,0.496206205567,3.8682093014828034
"Cc1ccc2[nH]c3nc(SCC(=O)N4CCCCC4)nnc3c2c1
",2.91912,0.735084505866,2.397038078715294
"O=C(NCC1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)s1
",2.862,0.925829692162,3.2501555687252184
"C=CCOc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1
",1.714,0.392139453794,2.2471229897570506
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ccc(OCC(N)=O)cc2)C1
",-0.6539,0.680501591742,3.642578259686365
"COc1cc2ncn(CCC(=O)Nc3cccc(SC)c3)c(=O)c2cc1OC
",3.1644,0.606094193374,2.185004039307259
"Cc1ccccc1C[NH2+]Cc1ccc(C(=O)N2CCNC(=O)C2)cc1
",0.83062,0.861568994313,2.8867973900227963
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1
",2.0393,0.838533632696,3.7408815801981614
"CCC(CC)NS(=O)(=O)c1ccc(Br)c(C)c1
",3.2244200000000003,0.891231909911,2.1232450433790166
"CCC(=O)Nc1ccc(C)c(NC(=O)c2cnc3ccc(C)cn23)c1
",3.55194,0.7465855462659999,2.2006373900227967
"CC[NH+]1CCC(N(C)C(=O)c2cc(OC)c(OC)cc2C)CC1
",1.15142,0.895915160159,3.3686672455013067
"O=C(CCl)NC[C@@H]1Cc2ccccc2O1
",1.3451,0.7976687233480001,2.5691911092223823
"CC(C)C(=O)NCCNC(=O)c1cccc(C(=O)N(C)C)c1
",0.8904,0.777912131928,1.9077139699638102
"Nc1c(NN(c2ccccc2)c2ccccc2)ncnc1-n1nnc2ccccc21
",3.9579,0.420552711296,2.5346306446655897
"C[C@@H]([NH2+]C[C@H]1CN(C2CC2)CCO1)c1ccc(N2CCCCC2)cc1
",2.1645,0.8611643857119999,3.728734617316407
"C[C@H]1C[C@H](c2ccccc2F)N(C(=O)c2scnc2C2CC2)C1
",4.3829,0.80093937744,3.4460387883844907
"CCOc1ccccc1-n1nnnc1SCc1cc(=O)oc2c(C)c(C)ccc12
",4.0765400000000005,0.338105605733,2.4315125582218737
"COc1ccc(CCN2C[C@H](C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2=O)cc1OC
",3.775,0.6486989611289999,3.390917218563148
"CCNC(=O)C1CC[NH+](Cc2cc(Br)ccc2OC)CC1
",1.3887,0.8463712517059999,3.412605810784189
"COc1ccc(C[NH2+][C@@H](C)CO)c(OC)c1
",0.14800000000000002,0.744469033397,3.5670823154984603
"COc1ccc(OC)c(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1
",4.9635,0.639918673546,2.2670307214858396
"Cc1ccncc1NC(=O)NCc1cccc(NC(=O)C2CCCCC2)c1
",4.2305199999999985,0.710667570863,2.036188092015536
"C[C@@H](CCCC(C)(C)O)NC(=O)c1ccc2nc(C3CC3)oc2c1
",3.7647,0.786342925569,2.8811023084758105
"Cc1ccc2ncc(C(=O)Nc3cccc(-c4nc[nH]n4)c3)n2c1
",2.68012,0.605201963912,2.795694562231777
"COCCN1CCN(C(=O)C[C@H](O)C(C)C)CC1=O
",-0.2894,0.746290462053,2.884217172814917
"CCCS(=O)(=O)c1ncc(C[NH+]2CCC(C)CC2)n1C[C@@H]1CCCO1
",1.0606,0.7900102391380001,4.243519204170757
"CS(=O)(=O)c1ccccc1NC(=O)c1nc(C2CC2)n2ccccc12
",2.8675,0.774304872628,2.3288943130997204
"O=C(C[C@H]1CCCN1C(=O)Cc1ccc[nH]1)c1cccs1
",2.8827,0.856650009217,3.0772369813893583
"CC[NH+]1CCN(Cc2ccc(CNC(=O)c3c(C)c(C)nn(C)c3=O)cc2)CC1
",0.04754,0.741390662732,3.2467162035725066
"O=C(NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1F
",3.5635,0.610236092082,2.078468673866441
"COC[C@H](C)N1C[C@@H](C(=O)Nc2cccc(Br)c2)CC1=O
",2.271,0.8834741171080001,2.867671989036051
"CC(C)N(CC(N)=O)C(=O)[C@H](C)NC(=O)c1ccccc1
",0.5272,0.8161244090809999,2.426335977065813
"C[C@@H]([NH2+]CC1(c2ccccc2Cl)CC1)C1CC[NH+](C)CC1
",1.2482,0.826513247192,4.864998581833927
"CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1c1cccc(SC)c1
",2.5247,0.804541926781,3.197848538961871
"Cc1ccc(-c2nn3c(CC(C)C)nnc3s2)cn1
",2.7547200000000003,0.732000432606,2.5577771486527214
"COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C4CCCCC4)[C@H]3C2=O)cc1
",3.6553,0.436366612798,4.37720851873976
"CC(C)(C)c1ccccc1OCC(=O)NCc1nncn1-c1ccccc1
",3.26,0.7169266697139999,2.2067207670328277
"CCCc1cc2c(c(=O)n1CC)[C@@H](c1cccnc1)C(C(=O)OC)=C(N)O2
",2.0833,0.814266443019,3.1797361096804573
"FC(F)(F)c1ccc([C@H]2[NH2+]Cc3cc4c(cc3-n3cccc32)OCO4)cc1
",3.3912,0.696419090609,3.7471491511005737
"CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(CCO)CC1
",1.1464,0.795397596729,2.0654174303267308
"Cc1nc2nc(N)nn2c(C)c1CC(=O)N[C@@H](C)c1ccc2ccccc2c1
",2.89644,0.567576714246,2.8259104208400547
"CCc1cc(OCCC(=O)[O-])nc(-c2cnccn2)n1
",0.0148,0.751235375221,2.9917854310189664
"CC[C@@H](C)CN(CC)C(=O)N1[C@H](C(=O)[O-])CS[C@@H]1C(C)C
",1.6238,0.753492425099,4.2473445874457125
"COc1cc2ccccc2cc1[C@@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21
",3.0981,0.741958957231,3.028203277843564
"COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCc1c(Cl)cccc1Cl
",4.7399,0.415064379636,2.1697818816695107
"O=C(OC1CCCC1)c1csc([N+](=O)[O-])c1
",2.7557,0.460686739906,2.464262321502177
"CC[C@H](CS)Cn1cnc2sccc2c1=O
",2.414,0.850485423323,3.2184115462676903
"Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
",3.03442,0.903308106584,1.7192341180834667
"ClCCc1nnc(-c2ccncc2Cl)o1
",2.5663,0.776584036182,2.47537569483254
"Cc1cccc(OC[C@@H](O)CNc2nnc(Cl)cc2C(N)=O)c1
",1.38912,0.7118215078769999,2.8662435650470397
"COCCCC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1
",1.88448,0.7874679228650001,2.2104893587726515
"CC(=O)NC[C@@H]1CCCN(C(=O)NC[C@H](C)Oc2cccc(Cl)c2)C1
",2.665,0.8084924253650001,2.9638312152390327
"CCc1cnc(C[NH+](C)Cc2nnc(C)n2C)o1
",-0.11118,0.8289692640180001,4.370484035372811
"CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[NH+](Cc2cccnc2)C1
",3.076,0.599586456321,4.026892908980482
"CCC(Nc1ccc(Br)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
",2.5755,0.658026808833,2.463529093823004
"CC[C@H]1CC[C@@H]([NH+]2C[C@@H]3CCCCN3C[C@@H]2C(C)C)[C@@H]1C
",2.5887,0.83812335786,5.124912353802626
"Cc1ccc([C@@H](NC(=O)Nc2nccs2)C(C)(C)C)o1
",3.95342,0.8691628683570001,3.037952852324784
"C[C@]1(C(=O)Nc2nc3ccccc3[nH]2)Oc2ccccc2NC1=O
",2.2912,0.631862862148,2.8695713264143934
"COc1ccc([C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1
",1.4419,0.8980514915889999,3.112406367700453
"O=C1N=C(SCc2ccc([N+](=O)[O-])cc2)N=C2N=C3CCCC([O-])=C3[C@H](c3cccnc3)[C@H]12
",3.1706,0.5009758436739999,4.301086021568666
"CON(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
",2.7742,0.8327173990360001,1.8111727400068016
"O=C(CCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)N1CCCCC1
",1.9067,0.7495953425,3.1467311987092668
"CC(=O)N1CCc2[nH+]c([C@@H]3CCCCN3C(=O)c3scnc3C)nc(N(C)C)c2C1
",1.99862,0.7490089145290001,4.0450963344267805
"O=C1/C(=C/c2cccc(O)c2)NC(=S)N1C1CCCCC1
",2.7825,0.647512844101,2.451069005047554
"Cc1oc2ccn(Cc3cccc(F)c3)c(=O)c2c1C(=O)N1CCCC1
",3.3263199999999995,0.711874934284,2.3547174312516024
"CC[C@H](C)[C@@H](O)C[NH2+][C@@H](C)c1cccnc1
",1.113,0.76874464184,4.315168603201034
"CCc1ccc(NC(=O)[C@@H](C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
",3.3417,0.736776279798,2.9042094321500684
"COC(C)(C)CNC(=O)NCc1ccccn1
",1.3058,0.820330158433,2.2794400679289364
"O=C(OCc1ccccc1)N1CCCC[C@H]1CCl
",3.4165,0.769693353865,2.367735656674588
"CC(C)(NC(=O)c1ccc(OC(F)F)cc1)c1ccc([N+](=O)[O-])cc1
",3.8613,0.613228948186,2.151071824411936
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",2.2638,0.75253719652,2.8678426365825564
"C[C@H]1C[C@@H]([NH+](CC(=O)[O-])CC(F)(F)F)CC[C@H]1C
",0.0082,0.801828647885,5.451493697134748
"CCOCCSc1nc([O-])c2cnn(CCO)c2n1
",0.0208,0.446808029156,3.176046379421953
"CC(C)[C@H](C)S(=O)(=O)Cc1nnc(Cc2ccccc2)o1
",2.6197,0.8173700358939999,2.9782026595212905
"NC(=O)c1ncn2c(C(=O)NCC3CCC3)cc(-c3ccco3)nc12
",1.6181,0.738940312661,2.677912557953457
"COc1cccc(C(=O)N2CCN(C(=O)CCc3cccnc3)CC2)c1
",2.0074,0.8290408210250001,1.9034941048482759
"N#CC1=C(O)c2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.73168,0.858887561087,2.4380952609360573
"CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc12
",3.8292,0.686737786906,3.645921574388148
"CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C)c1cccc2ccccc12
",4.91024,0.314682337903,2.434313593177752
"O=C(C1CC1)N1CCn2nnc(-c3ccccc3)c2C1
",1.6973,0.839277563312,2.38874099433043
"c1cncc(Cc2nc(-c3cccc4[nH]ccc34)no2)c1
",3.2037,0.6142461272699999,2.2815513127398606
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)NCCc1ccc(O)cc1
",3.8607,0.807429688239,2.4699850138301582
"CCCNc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1
",3.0278,0.8768497687819999,2.2094202782571024
"C[C@H](CCc1ccccc1)Nc1ccc(CO)cc1
",3.6121,0.8050807331119999,2.107384461996324
"CC[C@@H](Oc1ccccc1/C=C1/SC(=O)N(c2ccc(C)c(C)c2)C1=O)C(=O)[O-]
",3.4516400000000003,0.6637598168150001,3.1300262616713517
"COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1
",3.685680000000001,0.415022971206,2.1629068849149444
"CN1c2ccccc2C(=O)N[C@@H]1c1cccs1
",2.6265,0.8333634349879999,2.843829307390997
"CSC[C@@H](C)CNC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",-0.1088,0.709488882147,4.37408398781642
"Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)Nc1cccnc1
",4.11854,0.536211302084,2.3474096851912893
"C[NH+](CCCc1ccccc1)Cc1cccnc1
",1.7291,0.8212471189480001,3.3605954199881967
"CNC(=O)c1cccc(C(=O)N2CC[C@H](OCCC(C)C)C2)c1
",2.3234,0.8767263754119999,2.5395954881239606
"O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1
",2.6999,0.543773214638,2.448564210631764
"C[C@](O)(CC=O)C1(C[NH3+])CCCC1
",0.1287,0.628931881292,4.582861062686426
"CCOC(=O)N1CCN(C(=O)c2cccc(-c3nnnn3C)c2)CC1
",0.7914,0.8305519584800001,2.169641702048798
"COc1ccccc1CCNC(=O)c1csc(C)c1-c1ccccc1
",4.7046199999999985,0.667701514272,2.018824313099719
"C[NH+](C)CCN1C(N)=[NH+]C[C@@]12CCCC(C)(C)CC2
",-1.4291,0.621974689816,5.6787672155407485
"CCn1cc(NCc2c[nH+]cn2C2CC2)cn1
",1.4656,0.856658360872,3.6965300041325495
"CCCOc1ncccc1CNC(=O)N1CCC[C@H](C)C1
",2.8119,0.901383682382,2.592636691351528
"Nc1nnc(SCC(=O)c2ccc(F)cc2)s1
",2.2344,0.682311791901,2.066613697225172
"CCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
",2.7661,0.739072781681,2.366559670816269
"O=C(Nc1cc(Cl)ccc1N1CCCCC1)N1CCCOCC1
",3.5845,0.874508507413,2.0574832861770496
"Cc1cc(CNS(=O)(=O)c2ccccc2Br)c(C)o1
",3.13744,0.914569405153,2.21550811512215
"C#CCN1CCN(C(=O)CNc2cccc([C@@H](C)OC)c2)CC1
",1.5833,0.8170466482240001,2.8708241456683403
"Cc1csc(C(C)(C)NCC(=O)N[C@@H](c2ccccc2)C2CC2)n1
",3.5437199999999995,0.7892046114910001,3.0019501114191365
"O=C(Cc1cc(F)cc(F)c1)[C@@H]1CCO[C@@]2(CCOC2)C1
",2.6621,0.85675530655,3.96515458250183
"Cc1ccc(C(=O)/C=C/c2cc(C)c(OCc3ccccn3)c(C)c2)o1
",5.07496,0.4424378143600001,2.4066816724158446
"Cc1cc(C)cc(CCNC(=O)[C@H]2CSC(=O)N2)c1
",1.7871400000000002,0.888840006669,2.845955788028782
"Cc1cc(Br)ccc1OCc1nc(-c2ccncc2)no1
",3.78152,0.697963580128,2.0976050327903017
"Cc1csc(CNC(=O)[C@@H]2C[C@H]2C)n1
",1.72372,0.831483884984,2.976704752146082
"COc1ccc(C2=NC(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N2)cc1
",2.3413,0.877607334586,3.1411114065368664
"C/[NH+]=C(\[S-])c1ccccc1N
",-0.7273,0.261040949099,3.805503413220306
"Cc1nc(Br)ccc1NC(=O)CCCn1ccnn1
",2.16292,0.8585191429979999,2.592297661473236
"COCCN1C[C@@H](C(=O)N(C)Cc2n[nH]c3c2CCCC3)CCC1=O
",1.1319,0.846636804123,3.19185311533002
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)[C@H](C)CO1
",-0.152,0.798819418248,3.4033195839776376
"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)c1ccncc1
",1.1265,0.830813381083,3.1181501372369396
"CC(C)[C@@H](NC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1cccs1
",2.426,0.8014635157960001,3.330742734577301
"CC(C)c1ccc2c(c1)[C@H]([NH2+]C[C@H](O)C[NH+](C)C)CCC2
",0.2562,0.708072056471,4.9034242436779625
"CC(C)[C@H]1CC[C@H](C)c2c(-c3ccc(Br)cc3)n[nH]c21
",5.4761,0.7521953085940001,3.3202669282999815
"C[C@H](c1nc2ccccc2s1)N1CC[NH+](Cn2ncn(C)c2=S)CC1
",1.47999,0.708686591425,4.243227384019078
"CCCC[C@H](C)[NH+]1C[C@@H]2CCCCN2C[C@@H]1C(C)C
",2.3427,0.8041553408550001,4.732199573621124
"CCCOc1ccc(S(=O)(=O)NCC2(O)CCCC2)cc1
",2.0588,0.811351715546,2.138536710393055
"COc1cccc(NC(=O)c2ccccc2Cc2ccccc2)c1
",4.5383,0.717198685114,1.5874336831108948
"C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)n1nc(-n2cccn2)ccc1=O
",1.5369,0.552202358503,2.8839677553250627
"CCOc1ccccc1-c1cc(C(=O)[O-])c2cc(C)cc(C)c2n1
",3.28084,0.727390862111,2.442036248306895
"CCS[C@H]1CC[C@H](NC(=O)NCC2(O)CCSCC2)C1
",2.2179,0.729218625564,3.8504804476753423
"Cc1nn2c(=O)c3c([nH]c2c1-c1ccccc1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)C3
",1.6650200000000002,0.691613570142,3.45418742039963
"Cc1ccc(C[NH+]2CC[C@H]([NH+]3CCCC3)C2)cc1C
",0.13934000000000002,0.7849148748639999,5.447835016492999
"COc1cccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccc(NC(C)=O)cc3)[nH+]2)c1
",3.0363,0.650870977202,3.5189691460978683
"COc1cccc(/C=N/NC(=O)c2nn(C)cc2Br)c1O
",1.6607,0.65176570985,2.4746624533234147
"CC[C@@H](CSC)N(C)C(=O)Nc1ccn([C@H](C)c2ccccc2)n1
",4.0977,0.790299763444,3.481308387448012
"COCCN(CC(C)C)C(=O)c1cc(C(C)(C)C)n[nH]1
",2.4518,0.8706717919310001,2.6638496125177085
"Cc1ccccc1[C@H](C)NC(=O)NCc1ccccc1OC(F)(F)F
",4.45402,0.798929262269,2.47920313652744
"CN(C)c1ncccc1N(C)S(=O)(=O)/C=C/c1ccccc1Cl
",3.2379,0.816295797334,2.7049925202265808
"COc1ccc2c(c1)[C@@H]([NH2+]C1CCC([NH3+])CC1)CCC2
",1.1891,0.8664321398549999,4.452167407424853
"CNC(=O)c1ccc(N2CC[C@H](CN3CCOCC3)C2)c([N+](=O)[O-])c1
",1.1129,0.641773442214,2.711561241007161
"CSc1ccc(NC(=O)c2cc(C)c(Br)s2)cc1
",4.79322,0.7768331092990001,2.184564041376529
"COc1ccc(C)cc1NC(=O)NCCc1nc2cccnc2n1C1CCCC1
",4.22762,0.630437209938,2.299284152290456
"O=C(Cn1cccn1)Nc1ccc(NC(=O)c2ccccc2)nc1
",2.1691,0.7559790251999999,1.9616774193746327
"COc1ccc2c(c1)[C@@H](Cl)[C@H](C)[C@H](C)CC2
",4.1935,0.505838989272,3.340880840963273
"COC(=O)c1ccc(CN(C)C(=O)Cc2cc(C)ccc2OC)cc1
",2.99132,0.750415795837,1.8705529084174444
"O=C(NC[C@@H]1CCC[NH+](Cc2ccco2)C1)Nc1ccccc1-n1cccn1
",2.0819,0.615448488868,4.019904258797208
"C[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",3.5035,0.6111129747899999,3.240716400533148
"[NH3+]C[C@@H](/C([O-])=N/n1cccc1)c1ccccc1
",0.0357,0.599633857003,3.978213608803871
"COc1ccc(NC(=O)Cc2cccc3ccccc23)cc1NS(=O)(=O)c1ccc(F)cc1
",4.9695,0.3874518604,2.0025608489987743
"C[C@@H](OC(=O)c1ccccc1O)C(=O)NCc1ccc(F)cc1
",2.393,0.8307246494480001,2.202316161200885
"O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O
",2.2729,0.593242163657,2.303212092046285
"CN(Cc1cc(Cl)cn1C)C(=O)C[C@@H](O)c1cccc(F)c1
",2.8997,0.9112852689700002,3.050859505029192
"COC(=O)CNC(=O)[C@]1(C)Sc2ccccc2N(C)C1=O
",0.8029999999999999,0.670958055859,2.887972602282701
"CC1=NN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)[C@@](O)(C(F)(F)F)C1
",2.6492,0.909300081844,3.585551806717782
"COc1ccc(CCN(C)C(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1OC
",2.9698,0.820850393037,2.7986928641027315
"CCc1cccc[n+]1CC(=O)NCc1ccc(F)cc1
",1.992,0.8347133053470001,2.353604054500749
"CCC[C@@H](C)NC(=O)c1ccc(C#N)c(C)n1
",2.1801,0.865972114838,2.687698749749881
"COc1cccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1
",3.665680000000001,0.8000037829359999,3.365569737988775
"Cc1ccccc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O
",3.71944,0.588754853059,2.321243560577754
"CC(=O)N1CC[C@@H](C(=O)Nc2cnc(-c3ccccc3)s2)C1
",2.617,0.943960717678,2.6869868676665547
"O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCN(c2ccccc2F)CC1
",1.6787,0.433477005461,2.1917635931777504
"CO[C@@]1(C)C[C@H](NC(=O)C2CCC2)C1(C)C
",2.1063,0.801739442201,3.628082300564567
"CC(C)(C)[C@H]1N=N/C(=N\C(=O)c2ccccc2F)S1
",3.8931,0.7570140652590001,3.7016094108935804
"Cc1c(N)cccc1NC(=O)[C@H](C)S(=O)(=O)CC(C)C
",1.97502,0.817719887322,2.7985934225238136
"C[C@@H](C[NH2+][C@H]1CCCc2c1cnn2C)[S@](C)=O
",0.1279,0.854129775837,5.0595391721244445
"C[C@H](Oc1ccc(C=O)nc1)C(=O)NC(N)=O
",-0.1437,0.72988276963,2.8951893852013875
"C[NH+]1CCC(CNC(=O)N[C@H]2CC=CCC2)CC1
",0.319,0.636736622186,4.300363171467486
"CCOc1ccc(Nc2ncnc(N3CCc4ccccc4C3)c2N)cc1
",3.7638,0.6992722039210001,2.1976200222080315
"CS[C@H](C)C(=O)Oc1cc(Cl)ccc1Cl
",3.6503,0.599728341095,2.751333882030968
"O=C(C[NH+]1CSC[C@H]1C(=O)N1CCOCC1)Nc1ccccc1Cl
",0.0951,0.809775230094,4.027986648317578
"CCOCCCC(=O)N[C@@H]1COC[C@H]1C(=O)[O-]
",-1.3158,0.593074308254,3.6000567315833294
"C[C@@H](C#N)CN(c1nn2c(=O)ccnc2s1)C1CC1
",1.27948,0.849625801505,3.600174075401785
"O=C(CN1c2ccccc2Sc2ccccc21)N1CCCCC1
",4.3018,0.788657293716,2.0429001802136533
"C=CCO[C@H](F)C(=O)OCC
",1.0477,0.453499682918,3.427879004033564
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)cc1
",2.95712,0.935536045389,1.8958442363076389
"Cc1cc(C(=O)N(C)CCc2scnc2C)c(=O)[nH]c1C
",2.07136,0.944230008984,2.7067432155738693
"C/C(=N/Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1OC(F)F
",4.6018,0.34015724734700004,2.6099858808663607
"O=C1CC[C@@]2(CCCN(C(=O)c3cccc(O)c3)C2)CN1CCc1c[nH]c[nH+]1
",1.6219,0.8478268044239999,4.3478085582962525
"CNC(=O)[C@H]1C[C@H]1c1ccccc1
",1.5361,0.732143321848,2.5479677243192107
"CC[C@H]1CN(C(=O)CCC(=O)[O-])c2cc(Cl)ccc2O1
",1.3741,0.850370591852,3.2566692159611463
"Cn1ncnc1NC(=O)N1CCCN(c2nccs2)CC1
",1.0158,0.908251956105,2.684198475413254
"O=C(CCCC1CCCC1)Nc1ccc(Oc2ncccn2)cc1
",4.5679,0.7740825003030001,2.0717990011731167
"O=C(CCCc1ccccn1)N[C@H]1CCCOc2c1ccc1ccccc21
",4.5876,0.692079348557,2.704617686603536
"N#Cc1ccccc1CSc1nnc(Cn2cncn2)o1
",1.87338,0.667814718667,2.5536086328391168
"Cc1ccc(CCN[C@@H](C)c2ccc(-n3cncn3)cc2)cc1
",3.4690199999999995,0.7416330769320001,2.4366201114018033
"COc1cc([C@H]([NH3+])CC(=O)[O-])c([N+](=O)[O-])cc1OC
",-0.965,0.548860911763,3.7119923221361835
"C=CCn1c(CC)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
",2.486,0.612341367511,2.30555788760206
"[NH3+]CCn1nc([C@@H]2CCN(C(=O)CCc3ccc(Cl)cc3)C2)c2cccnc21
",2.2753,0.69273517199,3.273442239513645
"CC[C@@H](CO)NC(=O)Nc1cccc(N(C)C(C)=O)c1
",1.5617,0.771743319911,2.638400917592847
"COc1nc(N2CCCCCC2)nc(N2CC[C@@H](Cc3cnn(C)c3)C2)n1
",2.0631,0.800013112148,3.0729978740426755
"C[C@H]1CN(Cc2csc(NC(=O)Cc3noc4ccccc34)n2)C[C@@H](C)O1
",3.0747,0.71711815191,3.2020157464794474
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1cccc(Cl)c1
",2.356,0.7514796759550001,1.9744750446626649
"Cc1cccc(C(N)=O)c1NCc1nc(CCc2ccccc2)no1
",2.87422,0.686350013054,2.214195466945874
"CN1C(=O)/C(=N\O)[C@H](O)c2ccccc21
",0.5266,0.489463524164,3.217779904545038
"COc1ccc2c(C)c(CCC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)oc2c1
",5.92812,0.474508010147,2.3354323913852024
"CC(C)n1ccc(CCNc2cc(C(N)=O)ccn2)n1
",1.6125,0.8442180615449999,2.454054256929899
"NC(=O)CSc1ccccc1C(=O)N1CCC[C@H]2CCCC[C@@H]21
",3.0588,0.851966880922,2.8882671046835764
"CC[C@@H](C)C[C@H](C)N1CC(=O)NC1=O
",1.3629,0.7008456664560001,3.5086784144723766
"CC[C@@](C)(NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccccc1
",4.0498,0.866821725008,3.4284517200681925
"CCN(CC(C)(C)O)C(=O)Cc1nc(CCl)cs1
",2.0438,0.819746917798,2.826853887530376
"Cc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)SCC4)cc1
",2.7406200000000003,0.73334982801,2.2142550823304887
"CNC(=O)[C@@H](C)NC(=O)Nc1cccc([C@@H](C)SC)c1
",2.3666,0.7813830134049999,2.9836170198750733
"COC(=O)c1cc(Br)ccc1NC(=O)COc1ccc([N+](=O)[O-])cc1
",3.1614,0.440001060106,1.9085957177819919
"O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H](O)c1ccccc1
",2.8065,0.427845661305,2.9944274592778086
"COc1ccc(-c2csc(NC(=O)CCN3CCSC3=O)n2)cc1F
",3.4552,0.812055289731,2.380939860228647
"C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N[C@H]4CCS(=O)(=O)C4)c3)c(=O)c2c1
",2.56592,0.557359007012,2.991138096250588
"C=CCCCN(C)C(=O)N[C@H]1CCC[C@@H]([S@@](=O)CC)C1
",2.6738,0.577996494365,3.936081098069315
"COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCC[NH+](C2CCOCC2)C1
",2.5412,0.7943445657989999,4.008844149844732
"O=c1[nH]cnc2sc3c(c12)CCN(Cc1ccccc1)C3
",2.5429,0.789137159719,2.263359749464428
"CCOC(=O)[C@@](C)(NC1CC1)c1ccc(C)c(F)c1
",2.66442,0.828614265512,2.7535882135388987
"CC1(CNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)Cc2ccccc2C1
",2.6622,0.800959417388,2.409761386939236
"Cc1cccc(-c2ncc(C[NH+]3CCC4(CC3)NC(=O)C[C@H]4C(=O)[O-])cn2)c1
",-0.74448,0.7603474954739999,4.920034840347534
"CNC(=O)c1cccc(N[C@@H](C)c2c(C)noc2C)n1
",2.2191400000000003,0.8955921164149999,2.98831564952758
"COc1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2F)cc1
",2.8562,0.8754073284289999,1.6436039556661424
"C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O
",4.7231,0.688004963056,2.65340230847581
"Cc1cc(C[NH2+][C@@H](C)C[C@H]2CCCC[NH2+]2)no1
",-0.05908,0.778786890956,5.442008413336227
"CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
",2.814,0.695975786061,2.287375066030183
"O=C(NCc1nnc2n1CCCCC2)C(=O)Nc1ccc(F)cc1F
",1.5376,0.830558966417,2.3225617453857432
"Fc1ccccc1-n1ncc2c(C(F)(F)F)cc(-c3cccs3)nc21
",5.3069,0.436515815907,2.415929676046632
"C[C@@H]([NH2+][C@@H]1CC=CCC1)c1ccc(N2CCOC2=O)cc1
",2.3763,0.864808608493,4.118730300989785
"O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@@H]32)C(=O)N1
",1.8658,0.448941334407,3.9603833658485734
"CC(C)Cn1ccnc(Sc2nnc(Nc3cccc(F)c3)s2)c1=O
",3.7847,0.683546567106,2.585554811474584
"Cc1cccn2cc(CC(=O)N3CCC[C@@H](n4cc[nH+]c4C)C3)nc12
",1.97294,0.73702957525,3.809456230172924
"CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C1C(=O)OC[C@H]1CCCO1
",4.9861,0.529150943112,3.8949759346123467
"Cc1c(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(=O)n(-c2ccccc2)n1C
",3.24772,0.481710814379,2.296561742395937
"Cc1c(C)c(C)c(S(=O)(=O)NCC[C@@H](O)c2ccccc2)c(C)c1C
",3.6307,0.8041298197769999,2.7004045941224093
"NC(=O)N1C(=O)[C@@H]2Sc3c(sc(=O)n3CC(=O)Nc3ccccc3)[C@@H](c3ccccc3)[C@@H]2C1=O
",2.2184,0.536290482551,3.5397155996463496
"Cc1ccc2oc(CCCC(=O)[O-])cc(=O)c2c1
",1.17402,0.820480380851,2.701014502914992
"CS(=O)(=O)[C@@H]1CCC[C@H](CCC(=O)c2ccccc2)C1
",3.2529,0.77056588091,2.8942850601681136
"CC(C)CN(C(=O)Nc1cc(C(F)(F)F)ccc1F)C1CC1
",4.4968,0.779240149621,2.2367724288047945
"COC(=O)C(C)(C)CSC(C)(C)C
",2.7173,0.658033171775,2.792443596162672
"Cc1cccc(-n2ccnc2SCC(=O)Nc2cccnc2)c1C
",3.61494,0.7035907127429999,2.1550742755619243
"CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1
",1.654,0.675321686722,2.4878525705861563
"C[C@H]1Oc2ccc(NC(=O)Cc3csc(-n4cccc4)n3)cc2NC1=O
",2.8344,0.736371274422,3.0312033296137875
"COc1cc(/C=C/C(=O)N2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc(OC)c1OC
",2.8093,0.509099172653,2.680272289885348
"CCCc1cc2c(=O)n(NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(C)nc2s1
",2.60086,0.463065969164,2.900887122105452
"CN(CC(=O)Nc1ccccc1Cl)C(=O)/C=C/c1cccc(Br)c1
",4.2128,0.724768673603,2.038635789064644
"Cc1nc2c(c(N(C)CC[C@@H](C)[NH+]3CCCC3)n1)Cc1ccccc1OC2
",2.16172,0.8824601978159999,4.259950334532529
"CSCC(=O)NNC(=O)N[C@H]1CCc2cc(Cl)ccc21
",2.0207,0.7514189219220001,2.8270493608162908
"CC1=CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)[C@@H]2C1
",3.8906,0.339811667579,3.0620243160466547
"CC(C)OCC[C@@H]1CCCC[NH+]1Cc1cnc(Cl)s1
",2.549,0.872404893256,4.815924526982512
"Cc1noc2c1[C@H](c1ccc(Br)c(F)c1)C1=C(C[C@H](c3ccccc3O)CC1=O)N2
",5.54842,0.501393908979,3.6926109736622483
"Cc1c(Oc2ccccc2Br)cc(N)cc1S(N)(=O)=O
",2.77942,0.8211404784909999,2.3056004107760533
"CCOc1ccc(C(=O)N2CCC[C@H](O)C2)cc1
",1.6822,0.893565577436,2.161580940350188
"Nc1c(Cl)cc(-c2nn(C3CC[NH+](CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2
",1.9726,0.571566246031,3.805981593512562
"C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C1
",3.2464,0.418797982686,2.9782174280561424
"COCc1c(C(=O)N2C[C@@H](C)CC[C@@H]2C)sc2cccc(F)c12
",4.4474,0.793554178261,3.2100920391241345
"CC(=O)N(C)CC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",2.7510000000000003,0.898595758821,2.747205265078565
"COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCCCC1
",2.7998,0.8204605032410001,1.8738196681317267
"CCc1c(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)cnn1-c1ccc(C)cc1
",3.77332,0.598861750346,2.36985912193947
"C#CCOc1ccc(N(C)C(=O)c2cccc(F)c2Cl)cc1
",3.7677,0.7796944825900001,2.304999019229632
"Nc1cccc2oc(C[S@@](=O)c3cccc(F)c3)nc12
",2.8569,0.747449094208,3.248607530278408
"CCN(CC)C(=O)C1CC[NH+](Cc2ccc(F)cc2OC(F)(F)F)CC1
",2.3876,0.773197767325,3.5702106378926963
"COCCCC[NH2+][C@@H](C)c1nc2ccc(Cl)cc2n1C
",2.2777,0.7982922239820001,3.6576529322448623
"c1ccc(C2(C[C@H]3COc4ccccc43)C[NH2+]C2)cc1
",2.0677,0.907939154814,3.5851880970800263
"CNC(=O)[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccccc2O1
",2.05702,0.673640073613,2.738838329613788
"COc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(C)cc1Br
",2.51142,0.599876502421,3.328847535875884
"O=C(NCc1ccco1)c1ccc([C@@H]2CCC[NH+]2Cc2cc[nH]c(=O)c2)s1
",1.8794,0.610971043097,4.379216150943532
"C/C=C(\C)C(=O)N1CC[C@H](c2ccc(OC)cc2)C1
",2.9773,0.773282010255,2.6413070217007704
"COCc1cc(NC(=O)C(=O)NCc2ccc(F)c(Cl)c2)ncn1
",1.6704,0.804917786794,2.3398722988235416
"O=C(C[NH+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@@H]1c1ccccn1
",3.4155,0.670694653956,4.294057671528072
"COc1ccc([C@H]2CCCN2C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC
",2.622,0.744874782571,3.2382533872465915
"O=[N+]([O-])c1ccc(C(F)(F)F)nc1Cl
",2.662,0.418602866598,2.4713805856921383
"CN(C1CCCC1)S(=O)(=O)N1CCC2(CCCCC2)CC1
",3.1519,0.7916156330320001,2.9719959221207595
"NC(=O)[C@H]([NH2+]C1CC1)c1cccc(C2CC2)c1
",0.8162,0.786439028762,3.8286187525962485
"CC[C@H]1C[C@@](O)(c2cc(Br)ccc2F)CCO1
",3.3648,0.8902737627439999,3.3086158150530505
"CC(=O)O[C@H]1[C@@H](C)[C@H]2CC[C@@]13CC=C(C)C[C@H]23
",3.3205,0.5044840650460001,5.215125402327294
"COc1cc2c(cc1C[NH2+][C@@H]1CCOC3(CCOCC3)C1)OCCO2
",1.258,0.896121153686,4.417344488202469
"CCC[C@@]1(C)CCCN(C(=O)c2c(C)c3ccccc3oc2=O)C1
",4.14382,0.765430227001,3.032932430592502
"COc1ccc2c(c1)[C@H]([NH2+]Cc1ccc(Br)s1)CCC2
",3.6602,0.8681545856659999,3.7020472482736615
"CCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1
",5.3099,0.575082290883,1.9335978886320613
"CCCNC(=O)[C@H](C)S(=O)(=O)c1ccc(C(=O)[O-])cc1F
",-0.1224,0.81226934112,3.1873950829599216
"CN(C(=O)c1ccc(F)cc1O)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.4168,0.91082118233,3.8197534059955824
"CCc1cccc(C)c1NC(=O)CO/N=C/C(=O)Nc1ccc(F)cc1F
",3.41522,0.563216525048,2.3815967310687896
"CC1CCN(C(=O)C2CC[NH+](Cc3ccccc3O)CC2)CC1
",1.4456,0.895073466709,3.3246705422046032
"Cn1cc(C(=O)NO[C@H]2CCCCO2)c(C(C)(C)C)n1
",1.9056,0.8646854225589999,3.2380348103667402
"O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
",3.787,0.454959632647,1.9080375710938744
"COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)[NH+]2CCCC2)cc1
",3.25302,0.746518369971,3.6920035672170695
"Cc1ccccc1[C@]1(CC(=O)N2CC[NH+](C3CCCC3)CC2)CC(=O)N(Cc2ccncc2)C1=O
",1.6467200000000002,0.650478608572,3.9668651154299344
"COc1ccc(CNc2nnc(C)c(C)c2C#N)c(OC(F)F)c1
",3.18722,0.8609826063079999,2.5169425941998096
"C[C@@H](NC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C1CC1
",2.2932,0.8484721286429999,2.9387210503258867
"CCS[C@H]1CC[C@]1([O-])CNC(=O)NCc1cn(C)nc1CC
",0.7963,0.789313693194,4.289273089446769
"Cc1noc(CNC(=O)CCc2ccc(Br)c(C)c2)n1
",2.69794,0.906171366747,2.2030309052815475
"CC(C)(C)n1nccc1NC(=O)C(=O)N1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1
",0.6348,0.760038238247,4.825948719061354
"COCC(=O)N1CCN(c2ccccc2C#N)CC1
",0.8532799999999999,0.820000302192,1.9696386871142604
"Cn1ccc(S(=O)(=O)N2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)c1
",0.0968,0.8136343823569999,4.025808382960542
"Cc1cc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1F
",3.13612,0.6986652829610001,2.6478096925050973
"CC(C)CN1C[C@H](C[NH3+])OC1=O
",-0.2949,0.6592452011159999,4.074294151557966
"COc1ccc(/C=N/NC(=O)C/N=c2\sc3ccccc3n2C)cc1
",2.2994,0.5651579408640001,2.490776236176643
"Cc1ccsc1[C@H](C)[NH2+][C@@H](C)Cn1ncc2ccccc2c1=O
",2.47952,0.781480413293,3.8939682558401114
"CC1(C)C[C@@H]([NH2+]CCc2cc3ccccc3[nH]2)C(C)(C)O1
",2.6199,0.8888276081090001,4.03297146318986
"O=[N+]([O-])c1ccc(Cl)nc1Sc1ccccn1
",3.1894,0.478084481446,2.4988040818405555
"CC(C)(C)n1cc(C[NH+]2CCCCC[C@@H]2C[C@H](O)c2cccs2)cn1
",3.1508,0.8461510948800001,4.770194322760755
"CCCCS[C@@H](C)C(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C
",2.81114,0.739542957758,2.7394747039681846
"C[C@H]1COC2(CCN(C(=O)NCC3(c4ccccc4)CCC3)CC2)O1
",3.0453,0.906424029759,3.5398246857076683
"COc1ccc([N+](=O)[O-])cc1CNc1cc(C(N)=O)c(F)cc1F
",2.5926,0.6204859127310001,2.2052003779545157
"C=CCc1cc(C[NH+]2CCCC[C@H]2c2cn[nH]c2)cc(OC)c1O
",2.1625,0.7146402631859999,4.6073879861102185
"CCc1ccc(N2CCN([C@H](C)c3nc(N)nc(N(C)C)n3)CC2)cc1
",1.9654,0.883444405255,2.8444227605937678
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",3.6395,0.8549816781820001,3.794739255753553
"Cc1ccc2c(c1)[C@@H]([NH2+]CCCc1cnn(C)c1)CCCO2
",2.13842,0.862963567306,3.752609120413808
"COc1ccccc1NC(=O)NC[C@@H](O)c1ccccc1OC
",2.5589,0.7634161990780001,2.2572286427097605
"COc1cccc(CN2C[C@H](C(=O)N3CCc4[nH]c5c(C)cccc5c4C3)CCC2=O)c1
",3.80842,0.662357798773,2.9392760173286736
"CSc1cccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)c1
",1.8654,0.822195023114,2.16228263011669
"COCC1(C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2C(C)C)CCC1
",-0.0067,0.8615867228899999,4.531061544909362
"COC[C@H]1N=[NH+]C(N)=C1c1ccc(OC)cc1
",-0.1161,0.7866735820899999,3.773291768144532
"COc1cccc(-c2cc(=O)[nH]c(N3CCN(c4ccccc4)CC3)n2)c1
",2.7721,0.7688424761830001,2.2046324856939123
"CCOCC1CCN(C(=O)c2cnc3c(C)cccn3c2=O)CC1
",1.89162,0.864514316486,2.370738007609928
"O[C@@H]1CC[C@H]2Cc3ccccc3N=C21
",2.0861,0.665140337761,3.5689602967298697
"O=C(NC1CCCCCCC1)N1CCc2ccccc2C1
",3.8672,0.80810386267,1.932550568322988
"Cc1ccc(C(=O)NCC(=O)N[C@H](C)c2cc(F)ccc2N2CC[NH+](C)CC2)cc1C
",1.38444,0.659752494094,3.479396577741792
"Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
",3.13734,0.624629804915,2.0090856253169136
"O=C(C[NH+]1CC[C@](O)(C(F)(F)F)C1)NCc1ccc(Cl)cc1
",0.5382,0.765658660584,4.1677220175678285
"CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccncc1
",5.2195,0.587810247531,4.038458618533523
"C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1
",4.7452,0.541916309009,3.04945290264532
"CCc1cccc(C)c1NC(=O)Cc1cccc(OCc2cccnc2)c1
",4.7126199999999985,0.63420943119,1.978744305033288
"CC1(C)CN(C(=O)c2ccnc(Oc3ccccc3)c2)CCO1
",3.1249,0.8620567745379999,2.2491285841626443
"C[C@@H]1CC[C@H]2[C@@H](C1)C2(Br)Br
",3.5385,0.5754409734120001,4.118921662360384
"COc1ccc(NC(=O)c2sc3ncnc(N4CCCC[C@H]4C)c3c2C)cc1OC
",4.64802,0.6117055020859999,2.808858913612301
"C[NH+]1CCN(C(=O)[C@@H](O)c2ccccc2)CC1
",-0.9231,0.730033259068,3.8407456142983767
"Cc1ccc2nc(NC(=O)c3nc(S(C)(=O)=O)ncc3Br)sc2c1
",2.81302,0.64117339556,2.494077559234775
"CC1(C)Cc2cc(CN3CCN(C(=O)C(=O)N4CCCC4)CC3)ccc2O1
",1.6667,0.748487736746,2.4235767110887707
"O=C(CSc1nccn1-c1cccc(Cl)c1)NCc1ccccn1
",3.3292,0.6740868429440001,2.136694782011997
"COc1cc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc(Br)c1OC
",4.2607,0.743374781866,3.1343369723181027
"C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1
",2.7664,0.657233084053,3.6772847959652406
"O[C@@H](CN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(OC(F)F)cc1
",3.192,0.817571189182,2.6481196705701286
"COc1cccc(/C=N/N2C(=O)c3ccccc3C2=O)c1OC
",2.3339,0.642639750081,2.181917287766733
"C=C(C)COc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1
",0.0319,0.666737916219,3.6432574454758435
"Cc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c(C)c1
",3.25658,0.730898730439,2.4604286995153832
"N#Cc1ccnc(N2CC[NH+](CCc3ccccn3)CC2)c1
",0.29588000000000003,0.901376338603,3.542873179671964
"Cn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)CCC(=O)NC[C@@H]1CCCO1)C2
",-0.1474,0.6903289932950001,3.0778849076246075
"Cc1ccc(CNC(=O)NCc2cccc(NC(=O)C3CCCC3)c2)s1
",4.18462,0.6846840706999999,2.0732737971559683
"Cc1nc([C@H]2CCCN(C(=O)CCc3ccncc3)C2)sc1C
",3.4937400000000003,0.8430952061939999,2.7850980886484376
"CC[C@H]([NH3+])[C@H](Sc1cccc(F)c1)c1cnn(C)c1
",2.4131,0.8550257765029999,3.855218576329391
"C[C@H](C(=O)NC1C(C)(C)C1(C)C)N1CC[NH2+]CC1
",-0.1953,0.7570048932879999,4.348692310331897
"Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1
",4.89202,0.565604363685,2.546002828865868
"Cc1cc(C(=O)NCc2ccccn2)c2c(C)nn(C)c2n1
",1.91014,0.8056555490620001,2.174409213266161
"CCCC(=O)OC[C@H](O)CN1CCOCC1
",0.0228,0.671678502786,2.557350007806152
"C=CCN1C(=O)N=C(O)C(/C(C)=N/CCC[NH+]2CCOCC2)C1=O
",-0.5266,0.38578002421,4.943583865724532
"CCCSc1ccc([N+](=O)[O-])c(NC(=O)CN2CCOC[C@H]2C)c1
",2.7561,0.458335113786,2.9224525224409508
"CC(C)CS(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1-n1cccn1
",3.8821,0.7982285977410001,3.3759891526264383
"CCC[NH+]1CCC(O)([C@H]2CCOC3(CCC3)C2)CC1
",1.1555,0.815331199911,5.264488418696569
"COc1ccccc1-c1cc(C(=O)Nc2cccc3nsnc23)[nH]n1
",3.3423,0.5772672851039999,2.3523785280628378
"COc1ccccc1[C@@]1(C)Nc2ccccc2C(=O)N1C[C@@H]1CCCO1
",3.6148,0.889852745193,3.155164149844732
"COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](CC(N)=O)[C@@H]1c1ccc(OC)cc1
",1.43268,0.712431792135,4.287028560317895
"Cc1ccc(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CCC3)c(Br)c1
",3.34452,0.68887168514,2.723542239727095
"CC[C@H](C(=O)Nc1nc2c(s1)CCC2)c1ccccc1
",3.7641,0.902053269258,2.559651227053502
"Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)c1C
",2.2694400000000003,0.932346106066,2.6331751515854998
"CCn1ncc(N)c1C(=O)N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",-0.2331,0.8173902064920001,4.906487050406482
"C[NH+]1CCC[C@H](NC(=O)NCCS(=O)(=O)C(C)(C)C)C1
",-0.8240000000000001,0.664238994996,4.461138548660752
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@H](CO)C(=O)[O-]
",-1.23756,0.6477015812899999,3.760851603905589
"C[NH+](C)C1(CNC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CCCC1
",1.8476,0.7489948058329999,2.997214165889538
"NC(=O)c1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1
",1.8765,0.554177686129,2.0368060481371764
"CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C
",1.1608,0.71761869648,2.683710838251858
"COc1ccc(CNC(=O)N[C@@H]2CCCc3ccc(F)cc32)cc1O
",3.4167,0.779680108496,2.600515087161007
"Cc1cc(C)n2ncc(C(=O)N[C@@H]3CCCNC3=O)c2n1
",0.35454,0.8528495677529999,2.9232280472837324
"CCOc1ccc([C@H](C)[NH3+])cc1CSc1ccncc1
",3.0755,0.821448995777,3.156414008011198
"Cn1c(=O)oc2cc(Cl)c(C(=O)Nc3ccccc3)cc21
",3.0372,0.782249348337,2.036391990705964
"O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NC(CO)(CO)CO
",0.0383,0.5369104411519999,3.2355936773482448
"C/C=C(/C)C(=O)NCc1ccccc1CN1C[C@H](C)O[C@@H](C)C1
",2.8782,0.8427698830879999,3.0942797795087515
"Cc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)ncn3)CC2)cc1Cl
",1.12722,0.77339850854,3.1735314567095685
"CC(C)c1nnc(C[NH+]2CCC[C@@H]2c2cccc3c2OCCO3)o1
",1.8842,0.933227825272,4.446865969865597
"Brc1cccc(CN2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)c1
",2.3618,0.8091680530099999,5.188064254081102
"COc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)c1O
",2.2521,0.423209610958,2.1167942276409932
"Cc1cc(F)cc(N[C@@H](CO)c2ccccc2Br)c1
",4.04212,0.857229260042,2.635891346809624
"COc1ccc(S(=O)(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)cc1Cl
",2.4789,0.784294790228,2.7688628384253966
"Cc1ccc2c(c1)=C(CCNC(=S)Nc1ccccc1Cl)[C@H](C)[NH+]=2
",1.27812,0.729111057156,3.663572526493087
"Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1
",5.42764,0.415627755407,2.3580883696148707
"CC[C@@H](CS)CN1CC[NH+](C(C)(C)C)CC1
",0.9414,0.710556177174,4.752280884371448
"CC(=O)N[C@H](C(=O)N1CCc2c(F)ccc(F)c2C1)C1CCCC1
",2.5444,0.920430776524,2.969192591327289
"CCCC1=C(C(=O)OCC)[C@H](c2ccc(O)cc2)n2ncnc2N1
",2.6159,0.81776761117,3.262133838710283
"CCCOc1ccc(Br)cc1C[NH+]1CCC(c2noc(C)n2)CC1
",2.89182,0.8109017512919999,3.61495253643149
"C=CC[NH+]1CCC(NC(=O)c2ncccc2OCC(F)(F)F)CC1
",0.9858,0.767717418388,3.7138881426811783
"C[NH+]1CCC[C@@H](C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)C1
",1.1446,0.892028813829,3.840564122058241
"O=C(Nc1ccc(-c2ncon2)cc1)c1cccc(Br)n1
",3.1464,0.727737903934,2.3833556002556264
"Cc1cnc(CNC(=O)N2CCCN(C(=O)OCC(C)C)CC2)s1
",2.46142,0.9006718248639999,2.4782036421071254
"COc1ccc(OC)c(NC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1
",3.332,0.6860998878319999,2.078378428342587
"O=C([O-])c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]
",-2.6823,0.554339214269,3.7976771807892327
"CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)Cc1ccc(F)c(F)c1
",2.3235,0.894623058653,3.0702395322560045
"O=C(N[C@H](C(=O)N/N=C/c1ccncc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
",1.9395,0.322356827726,2.936046947310333
"CC(=O)c1cnn(-c2cc(Oc3ccccc3F)nc(C)n2)c1C
",3.4131400000000003,0.6732750078409999,2.412004560591626
"Cc1cc(C(=O)N2CC(C(=O)Nc3ccccc3C(C)C)C2)no1
",2.81712,0.930524771224,2.198709727066941
"COC(=O)C(C)(C)[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
",2.15818,0.779264006392,2.9514154015365968
"C#CCN(C)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
",3.6524,0.511897494383,4.302586629391462
"CCc1nncn1CCNC(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",1.7651,0.791520592453,3.5241711809235463
"Cc1ccc(C)c([C@H](O)[C@@H]2CCO[C@]3(CCSC3)C2)c1
",3.63914,0.878590626262,4.339446870497691
"COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1C)c1ccccc1
",4.72262,0.328139637172,2.5511605022417534
"Cc1ccccc1CNc1ccc(C#N)cn1
",2.8738,0.863219499214,1.9506147765030375
"COc1ccc(CCNC(=O)N2CCN(c3cnccn3)CC2)cc1
",1.5595,0.901807050231,2.0433835860185803
"O=C(NCCCc1ccc(O)cc1)N[C@@H]1CCCC[C@@H]1CO
",2.1751,0.6099915772810001,2.83786047910629
"CC(C)CSCC[C@H]1CCCC1=O
",3.1349,0.625716461681,3.144400513235878
"Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c(C)c1
",1.87444,0.780031849025,2.288656256490317
"COC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(OC(F)F)cc3)cc12
",3.2032,0.670696657285,2.153761628557444
"COc1ccc([C@H]2C[NH+]=C(N)N2C(C)C)c(OC)c1OC
",-0.1272,0.816473543735,3.7109175415539575
"CC[C@H]1C(=O)NCCN1Cc1nc(-c2ccco2)oc1C
",1.95342,0.936379364529,3.0566466913515282
"O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1
",3.2388,0.6837174182800001,1.9473452369703568
"CC[C@@H]([NH3+])c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2
",-0.0362,0.8619174038099999,3.3503704902939915
"C[C@@](NC(=O)CN1CSCC1=O)(C(=O)[O-])C(F)(F)F
",-1.2936,0.7362961103669999,3.93929581350196
"Cn1c([C@H]2C(c3ccccc3)=NCN2CCc2c[nH]c[nH+]2)cc2ccccc21
",3.3667,0.56437068163,4.087782534025023
"CC(=O)NC(C)(C)c1noc(-c2ccc3c(c2)CCN3C(C)=O)n1
",2.0168,0.935568736311,2.6075321046893194
"CCc1cc(=O)n2nc([C@H]3CCCN(C(=O)c4cncc(N)c4)C3)cc2[nH]1
",1.582,0.73789810163,3.491532529260878
"C#CCN1CCN(Cn2nc(C3CC3)n(Cc3ccccc3)c2=S)CC1
",2.54809,0.5785506595090001,2.5793950279252003
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)CCC(=O)N1CCOCC1
",1.5813,0.7708454309010001,3.8396480367378256
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccon1)c1ccccc1Cl
",0.2685,0.699525777148,3.726472651585501
"CC[C@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
",4.90508,0.435325129991,3.0057080950846986
"Cc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)cnn1-c1ccncc1
",2.69382,0.852561001991,3.004560230967332
"OCc1ccc(-c2cc([C@@H]3CCN(CC4=CC=C[C@H]5N=CC=C45)C3)ccn2)cc1
",3.9058,0.823602624963,3.81306501302931
"O=C(N[C@H](Cc1ccccc1)C(=O)/N=C1/NCCS1)c1ccco1
",1.8397,0.8711872429090001,3.2759404902939924
"CC(C)Oc1ccc(NC(=O)Cc2ccc(NC(=O)C3CC3)cc2)cc1
",4.0035,0.7632443535179999,1.7571964020031758
"CN1C[C@H](C(=O)N2CCNC(=O)C2)CC1=O
",-1.5769,0.620609081952,2.9454372106033557
"CCN(c1ccccc1)c1nc[nH+]c(Nc2cc(Cl)c(OC)cc2OC)c1N
",4.0501,0.599090199091,3.218663240865196
"Cc1cc(N)n(Cc2ccccn2)[nH+]1
",0.63612,0.76691586748,3.612240201076754
"COC[C@H](O)C[NH+]1CCC(N[C@@H]2CCOc3ccccc32)CC1
",0.1544,0.7164184129790001,4.334310189956512
"Cn1nc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)ccc1=O
",3.3093,0.595853714454,2.0731962586944293
"O=C(CCc1c[nH]c2ccccc12)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1
",5.2101,0.450037569141,2.289016467761316
"NC(=O)NCCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",1.2821,0.733310643136,3.072094662729117
"C=C(C)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC[C@H](C)C3
",3.6829,0.395461575,3.5838543070960007
"CC[NH+]1CCC[C@H]1CN(C)CCC(=O)c1ccc(Br)cc1
",2.0209,0.761897051757,4.17225636164766
"COc1ccc(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
",3.5237,0.7072132178749999,2.5395498680753263
"COc1cccc(C2=NN=C3C(=O)N[C@H](c4ccc(C)cc4)[C@@H]32)c1
",2.64962,0.941727560747,3.3154113974814567
"O=C(NCCc1ccncc1)C(F)(F)F
",1.3026,0.839845995107,2.0433076028564496
"Cc1ccc(NC(=O)[C@@H]2C=C[C@@H]([NH3+])C2)cc1Cl
",1.77352,0.779394503481,3.76838766448022
"COc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)cc1
",5.0605,0.5804061307949999,3.182820084806977
"O=S1(=O)CC[C@H](C2C[NH2+]C2)C1
",-1.3857,0.565611173515,4.860298791831973
"C[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C1CC1
",3.8108,0.858484854938,2.1358336144284533
"COC(=O)[C@@H](C)NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",1.6178,0.642085678523,4.772740432171835
"C[C@H]1SCCC[C@H]1N1CCC([NH+]2CCC[C@@H]2C(=O)[O-])CC1
",-0.4679,0.795220335028,5.553627472589733
"Cc1nc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc2o1
",1.1489,0.770313162872,2.6376782345122947
"COc1ccc(CCNC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
",2.5661,0.834054792596,3.711521658619184
"Cc1n[nH]c(-c2cccc(CNc3ccc4cc([N+](=O)[O-])ccc4n3)c2)n1
",3.84862,0.400077910944,2.5655620565125776
"Cc1ccc(SCCSc2ccccc2N)cc1
",4.46162,0.473970968229,2.0357272603114414
"COc1ccc2c(c1)C1=NN[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]1CC2
",3.2144,0.684222775446,3.3023960128660725
"O[C@@H](C1CC[NH+](Cc2cnn(-c3ccc(F)cc3)c2)CC1)C(F)(F)F
",1.7295,0.8241449149160001,4.131014746656442
"O=Cc1cnccc1-c1cccc(Br)c1
",3.3236,0.76289150501,2.1859717592332544
"O=C([O-])[C@@H]1CC[C@@H](CN2C(=O)CC3(CCCC3)CC2=O)O1
",-0.0067,0.70318188756,4.371438441693487
"C[C@@H]1CCC[C@H](NC(=S)Nc2ccc(F)c(Cl)c2)[C@@H]1C
",4.5902,0.746237888868,3.0399403987686164
"Cc1ccc(NC(=O)Cn2cc[nH+]c2)c(OCc2ccccc2)c1
",2.82832,0.7533168358429999,2.7865086281658424
"CO[C@H]1CCCN(C(=O)N[C@H](C)CCS(C)(=O)=O)C1
",0.63,0.8209999097390001,3.127395115217805
"CCOC(=O)N/N=C1/C[C@H]2C=CC[C@H]12
",1.6845,0.5411521352650001,3.6435377076116713
"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+](C)Cc2ccc(Cl)nc2)CC1
",0.44208,0.759609787509,4.198303408263397
"Cc1cc(C(=O)N2CCN(Cc3ccc([C@@H]4C[C@@H]4C)o3)CC2)on1
",2.65742,0.8595763227609999,3.1467995639186004
"COc1ccc(CCNC(=O)/C=C/c2ccccc2F)cc1OC
",3.215,0.781482267128,1.9212165143972568
"O=C1CCCN1c1ccc(OS(=O)(=O)c2ccccc2Cl)cc1
",3.2345,0.780686205408,2.051714447530049
"Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1
",5.15722,0.318988817464,3.4741323703950764
"Cc1[nH]c2ccc(C(=O)N[C@@H](c3ccccc3)c3ccncc3)cc2c1C
",4.69914,0.532709697234,2.572265719147913
"C[C@H](Oc1ccccc1C#N)C(=O)N1CCC(CC(N)=O)CC1
",1.43958,0.897848727167,2.663695968893194
"c1ccc([C@@]2(c3ccccc3OCn3nnc4ccccc43)CO2)cc1
",3.7416,0.5031367202229999,2.8628230698735297
"Cc1ccc(Oc2ccc(NC(=O)C(=O)N[C@@H]3CCC[C@@H](C)C3)cn2)cc1
",3.81572,0.7805617477660001,2.886238508332978
"O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccc2c(c1)OCO2
",1.8798,0.690406252609,2.5966617250458843
"O=C(NCCc1nc(C(F)(F)F)cs1)N[C@H](CO)c1ccco1
",2.3302,0.747880921175,3.170713997739345
"CCc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)cc2)s1
",3.2188,0.836052085961,1.9901387964425967
"COc1cc(NC(=O)Cn2c(C)nc(-c3ccccn3)cc2=O)cc(OC)c1OC
",2.27822,0.638297460406,2.318472384386542
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)c(F)c2)C1
",0.4577,0.857131077955,3.722791419122221
"COc1ccc([C@@H]2[C@@H](/C([O-])=N/c3ncn[nH]3)CCC(=O)N2c2ccc(C)cc2)cc1
",2.69652,0.517458549453,3.6138347682534313
"C[NH2+][C@@]1(CO)CC[C@H](Sc2ccc(Cl)cc2)C1
",1.9089,0.883912588552,4.318417165298549
"CC1(C)C[C@H]2C[C@](C)(CN2c2ncnc3ccc(Br)cc23)C1
",4.7973,0.699570460205,4.0800338293136615
"Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)no1
",2.80672,0.7380292853239999,4.982052496609463
"Cc1cc(C)n(CCNS(=O)(=O)c2ccc(Cl)cc2)n1
",2.13184,0.922838165748,1.998256494692136
"C[C@H](NC(=O)NCC(C)(C)c1ccc2c(c1)OCO2)C1CC1
",2.7906,0.8737786281479999,2.8543197446256614
"C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)NC(N)=O
",3.3223,0.590121473097,2.548940021619023
"N#CC1=C(N)N(N)C(=O)[C@H]([n+]2cccc(C(=O)[O-])c2)[C@H]1c1cccc(F)c1
",-0.78862,0.432907088816,4.2604589257533965
"CN(C)c1nc(N)nc(COc2c(Cl)cccc2Cl)n1
",2.4056,0.933814520262,2.3856467044823475
"Cc1cccc([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1
",3.0693200000000003,0.827098317976,3.083126150738316
"CCN(CC)C(=O)c1ccc(N[C@H]2CCN(C(C)C)C2=O)cc1Cl
",3.2432,0.8418951928589999,2.851801910412336
"CCC(=O)N1CCC[C@H]1[C@@H]1CCC[NH+]1Cc1noc(CC(C)C)n1
",1.2164,0.8591171053829999,4.644988719584392
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1Sc1ncccc1Cl
",2.6949,0.936627048304,3.9429892038901633
"CCCNC(=O)N(CC)CCc1ccccc1
",2.6706,0.802899458498,1.7692358126097858
"Cc1ccccc1C[n+]1ccccc1Br
",3.0933200000000003,0.571548763339,2.5263907216661714
"COCCOc1cccc(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)c1
",0.9967,0.774083913734,3.7811193913928935
"CC1(NC(=O)NCCC(=O)N2CCCC2)Cc2ccccc2C1
",1.8556,0.896501765238,2.4336034093374703
"Cc1ccc(NC(=O)C2CC2)cc1NCC(=O)N[C@@H](C)c1ccccc1
",3.63282,0.6947192693780001,2.2992314012681607
"CSCC[C@@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)c1nc2ccccc2[nH]1
",4.6027,0.591826155798,3.0729584788298863
"CCOc1ccc2c(C(=O)NCCc3nc4ccccc4n3C)cc(=O)oc2c1
",3.0509,0.50483731622,2.2534910568316966
"COc1ccccc1CNS(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)ccc2C)c1
",4.18194,0.552396056166,2.0257745443895168
"CCN1CC(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21
",2.395,0.911780722972,2.0682034093374693
"CCC[NH2+]Cc1ccc(O[C@@H](C)C(=O)NC(N)=O)cc1
",0.1222,0.6351092144120001,3.5082211040730336
"Cc1cc([C@@H](O)c2[nH]c(C)c(C)c2C)sc1Br
",4.15408,0.824796398522,3.563237345067608
"Cc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1
",3.71812,0.731880952226,2.03159667449445
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(F)cc1Cl
",3.2887,0.904148998262,3.4068089134645216
"CCOC(=O)CCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
",1.2024,0.566148546576,2.364631061915908
"Cc1cc(C)nc(SCC(=O)N2CCC[C@H](C(=O)[O-])C2)n1
",0.17404,0.597004488584,3.096453587903252
"C[C@@H](NC(=O)c1ccccc1S(C)(=O)=O)c1cccc(Br)c1
",3.3436,0.866081106525,2.333541043490729
"CCO[C@@H](C)c1nc(CN2CC[NH+](C3CCSCC3)CC2)cs1
",1.8367,0.847954307766,4.4816743019873355
"CC(C)NC(=O)CCNC(=O)N(Cc1cccc(F)c1)C1CC1
",2.4144,0.810093722357,2.107970542204603
"Clc1cccc(CNCCc2c[nH]c3ccccc23)c1Cl
",4.807,0.620710248857,1.9847293707474272
"COCCCCCNC(=O)[C@@H]1SCCc2ccccc21
",2.9499,0.778265446126,2.9104244366025736
"CC[NH+]1CCC[C@@H]1C[NH+](C)Cc1ccc(N)c(C)c1
",-0.34088,0.646933489363,5.5610060287594605
"CC(C)Oc1cccc(-c2ccc(F)c(C[NH3+])c2)c1
",3.0218,0.891263865412,2.481917158328581
"CCCCSCC(=O)Nc1sc(C)c(C)c1C(=O)[O-]
",2.20024,0.786073077848,2.7585693055154668
"C[C@H](O)CCNC(=O)N[C@@H](C)C(=O)N1CCCCC1
",0.4575,0.693239882904,2.8388248228405004
"CC(=O)Nc1cccc(C(=O)/C=C/c2cccc(O)c2)c1
",3.2467,0.656790951277,1.9138887312535517
"C[C@@H]1CC(C(=O)Nc2ccc(F)cc2F)C[C@@H](C)O1
",3.1069,0.8841104370110001,2.9060079589351737
"Cc1ccc(C[NH2+]Cc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1
",3.81934,0.679208675782,2.4900282586944305
"O=C(NCc1cc[nH]n1)c1csc(-c2cccs2)n1
",2.5247,0.774174124929,2.8333874050629784
"Cc1ccccc1-c1coc(-c2cccc(N)c2)n1
",3.89922,0.6785772313680001,2.074034118349692
"Cc1cccc(C)c1OCC[NH2+]Cc1cccc(O)c1
",2.15144,0.79429252488,2.99783401401492
"CCCNC(=O)NC1CCN(c2nc(C)cc(C)n2)CC1
",1.77144,0.893266838617,2.173501769063199
"Clc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
",3.01,0.777950031745,2.423341610254541
"CCc1ccc(C2=NN=C[C@@H]2/C=C2\SC(=S)N(CC)C2=O)cc1
",3.4178,0.608835549422,3.5540572817630154
"CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.9956,0.5193270463699999,2.6449234274149798
"CCn1cnnc1SCC(=O)Nc1ccc(CN2CCOCC2)cc1
",1.861,0.764126080608,2.1583351139427123
"CCCc1c(C[NH2+]CC(C)C)cnn1[C@@H]1CCS(=O)(=O)C1
",0.9146,0.8255525839360001,4.207917778884685
"CCC1(CC)CC[NH+](CC[NH2+]C[C@@H]2CCOC2)C1
",-0.3187,0.6223920057419999,5.6648069857812695
"CC(C)c1nc(C(=O)NCCOC2CC[NH2+]CC2)n[nH]1
",-0.5997,0.632379926833,3.872391099035162
"CN(C)C(=O)CC[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2
",0.6559,0.904437220742,4.275361578007388
"CCC(CC)n1c(N)nc2c(C)ccnc21
",2.68302,0.857702686427,2.6879295942294514
"COc1ccc(C(=O)N2CCN(C(=O)CCc3ccncc3)CC2)cc1
",2.0074,0.8290408210250001,1.8623747202328893
"C[C@H](CNC(=O)c1occc1-c1ccccc1)Oc1ccccc1F
",4.283,0.699162373634,2.570367768634462
"CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1
",2.1293,0.6793474265680001,1.921599807991868
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)/C=C/c1ccc(OCC#N)cc1
",2.79818,0.753723987661,3.647359003150788
"c1ccc(-n2cnc(CN3CC[C@H](C[NH+]4CCCC4)C3)n2)cc1
",0.7679,0.900893327839,4.010657559612257
"Cc1c([C@H](C)NC(=O)Cc2c(Cl)cccc2Cl)cnn1C
",3.45522,0.915331092933,2.6186114686794646
"COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccccc1C
",4.76242,0.659008574789,1.871237585039049
"COc1ccc(CNC(=O)N[C@@H](C)c2cccc(OC(F)F)c2)cc1O
",3.5626,0.683091435001,2.5636402526907123
"COc1ccc(Cl)c2ncc(Cl)c(N)c12
",3.1324,0.825241977411,2.3823458767776486
"COC(=O)/C=C/C(=O)c1ccc(OC)cc1
",1.6071,0.443004475867,1.8241656082154645
"CCCNC(=O)c1cccc(NC(=O)CC(=O)OC)c1
",1.328,0.613756284378,1.7786766345522764
"Cc1cc(NC(=O)C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)ccc1F
",3.66422,0.800805193272,2.8490159264516866
"Cc1nccn1-c1cncc(N2CCN(C(=O)c3cccs3)CC2)n1
",1.99462,0.7233087100069999,2.5215197293273266
"CC(C)n1cc2cc(NC(=O)C(=O)N[C@H]3CCC[C@@H](C)C3)ccc2n1
",3.2506,0.8272299713079999,3.227394731722549
"COc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)c(OC)c1
",3.0258,0.4940985161600001,2.2084105259168307
"CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CCOCC3)ccc21
",1.2135,0.6261472084740001,3.0231331143913267
"Cc1nc(C)c(C(=O)N2CCO[C@@H](c3cccc(C(F)(F)F)c3)C2)o1
",3.52394,0.8088556867100001,3.03910949104249
"O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])c3cccc1c23
",0.3085,0.881367797173,3.2177186533249915
"CCSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3
",3.2377,0.624945987143,2.94029854349073
"Cc1cc(NC(=O)C2=Cc3ccccc3OC=C2)ccc1Cl
",4.57662,0.8426231428479999,2.4657980824614807
"Cc1ccc(OC[C@@H](O)C[NH+]2CCC[C@@H]2[C@@H](C#N)c2ccccc2)cc1
",2.0894,0.806412136239,4.347549803159685
"Cc1ccc(/C=C/C(=O)NCCCC(N)=O)cc1Cl
",2.04332,0.621084602979,2.053292434648778
"Cc1nc(CC(=O)C(C)(C)c2ccccc2)sc1C
",3.84934,0.819856292344,2.3593350381990743
"c1ccc(CCc2ccccc2-c2nc(-c3ccccn3)no2)cc1
",4.5838,0.514309316642,2.0224050823304878
"O=C(C[C@H]1COCC[NH2+]1)Nc1cccc2cccnc12
",0.5256,0.872942956296,3.6404060892573415
"CCc1ccccc1NC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1
",3.8772,0.7436529845409999,2.040350290524396
"Cc1nc2n(n1)C[C@H](Nc1ncnc3ccccc13)CC2
",1.95662,0.781138840073,3.0248839121952003
"COCc1cc(C(=O)N(C)[C@@H](C)c2sc(C)nc2C)ccc1F
",3.87864,0.805105763574,2.901288501461432
"O=C(NCc1ccc(Cl)nc1)NC[C@H](O)c1ccc(F)cc1
",2.4069,0.739868750322,2.4945135248803094
"Cn1c2c(c3ccccc31)[C@H](C(=O)NCc1ccc(F)cc1)N(c1ccc(F)cc1)C(=O)CS2
",4.9529,0.433296847916,2.9993677477991554
"CCC[NH+]1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
",2.854,0.882322065882,4.997360190113552
"CC(C)(C)c1ccc(CCC(=O)N2CCCN(C(N)=O)CC2)cc1
",2.5297,0.923177181778,2.0251146221718357
"Cc1cnc(C(=O)NCc2ccc[nH+]c2N(C)C)cn1
",0.59512,0.900794669048,3.4017344767101187
"C[C@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1ccc(C2CCCCC2)cc1
",2.8378,0.628059662337,3.411649382006668
"Cc1cc(-c2csc(NC(=O)CN3C(=O)N[C@@H]4[C@@H]3N(C)C(=O)N4C)n2)ccc1F
",1.87072,0.797194709602,3.5546168511330665
"Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CCCCC4)c(=O)c32)c(C)c1
",4.33726,0.452725120281,2.485897673876025
"O=C(NCc1ccoc1)C1=NN=C(c2ccccc2)C1
",2.1448,0.925086098056,2.6006521708803554
"CCCn1ncc2[nH]c(-c3cnc(-c4ccccc4OC)s3)nc21
",3.9685,0.576593280281,2.6912550017922157
"CN(C[C@H](O)C1CC1)C(=O)c1ccc(OC(F)F)cc1
",2.1309,0.874034304343,2.71982143041336
"CN(C[C@@H]1CCCO1)c1ncc(Cl)cc1F
",2.4893,0.8161796607780001,2.9854884693446135
"CC(C)[NH+](CCC#N)[C@@H]1CCOC2(CCOCC2)C1
",0.92158,0.836094426054,5.288114777389049
"CCCNC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1
",0.70798,0.693199413898,3.2671093076826008
"Cc1cn2c(CN(C)C(=O)Cc3ccc(OCC#N)cc3)c(C)nc2s1
",3.11612,0.6615166414060001,2.6835894473140307
"O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc2ccccc2c1
",5.0275,0.227254824331,3.846418606049621
"CNC(=O)CC[NH+]1CCCCC[C@H]1CC(C)C
",0.9961,0.7499600701100001,4.618414833056326
"COc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1
",1.87382,0.7798981525570001,2.3422570806661405
"O=C(NCc1cnc2nc(NC(=O)c3ccccc3)sc2c1)c1ccccc1
",3.8736,0.525989540598,2.055100227589492
"CCn1c(C(=O)N(C)Cc2cccc(F)c2)cc2sccc21
",4.134,0.682992167629,2.285348171082539
"CCC[NH2+]C[C@H]1CCCO[C@@H]1c1c(Cl)cccc1Cl
",3.4345,0.8113572696420001,4.205775809033793
"COc1ccccc1OCc1cc(C(=O)NC2CC[NH2+]CC2)n[nH]1
",0.4529,0.731520477163,3.1487062105834247
"CCCN(CCC)C(=O)CNC(=O)c1cccc(Br)c1
",2.8275,0.823468012056,1.956929501685144
"C[C@H]1CCCC[C@@H]1N(C)C(=O)C[NH+]1CCC(NC(=O)OC(C)(C)C)CC1
",1.5955,0.799205541255,4.28940539794874
"CC[C@@H](CCO)C[NH2+][C@H]1CCCC[C@@H]1C(C)(C)C
",2.5633,0.751158466018,4.5948661518180725
"CC(C)[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCC[C@@H]2O)C1
",2.5806,0.757676289986,3.8587904164389712
"CCN1CCO[C@@H]([C@@H](CCc2ccsc2)[NH2+]C)C1
",0.9632,0.845507935815,4.194361423651092
"COc1ccc([N+](=O)[O-])cc1OCC(C)(C)C(=O)[O-]
",0.7583,0.5664791883829999,2.5707258666014408
"COc1ccccc1C1(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)CC1
",4.3007,0.8091048055500001,2.4486224215212253
"C/C(=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccncc1
",2.0727,0.521034421029,2.1033360122736067
"Cc1ncc(CC(=O)N2CCC(Cc3cccc(C(=O)[O-])c3)CC2)c(=O)[nH]1
",0.46562,0.8425346814200001,2.7534466096113004
"CC[C@@H](C)C(=O)NCCCn1nc(C)cc1C
",2.05234,0.7732413001270001,2.570698749749882
"CCOc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1
",3.4695,0.719907705579,2.3491483730650295
"CC(C)Cn1ccnc(N[C@@H]2CCN(c3c(F)cccc3F)C2)c1=O
",2.8683,0.895842601899,2.9649114499531435
"CN(C[C@@H]1CCOC1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.2701,0.7639984879189999,4.516431282750752
"COc1cccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c1
",4.17404,0.7584734001919999,1.9010191388244733
"CCC(=O)Nc1ccc(-c2nc3ccc(OC(=O)CC)cc3c(=O)o2)cc1
",3.5189,0.5352911680319999,2.1987897270202077
"O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1Cl
",4.5211,0.562031346599,3.151236248306895
"CC(=O)Nc1ccc2c(c1)s/c(=N/C(=O)c1ccc3ncsc3c1)n2C
",3.549,0.562256745205,2.531270861605032
"CN1C(=O)CO[C@@H](C(=O)NCc2csc(C3CC3)n2)[C@@H]1c1ccc(F)cc1
",2.3743,0.852918874679,3.4414659177656515
"CC1(C)OC(=O)N[C@H]1C1CCC(CCC(=O)[O-])CC1
",1.2099,0.8409828174439999,3.8719091150355918
"Cc1ccc(NCc2cc3ccc(C)cc3[nH]c2=O)c(C)c1
",4.06546,0.736065811028,2.002008965127203
"Cc1cc(C[S@](=O)Cc2nc(C3CC3)no2)c2ccccc2n1
",3.25252,0.7076304270999999,3.1389260606764093
"C[C@@H]([NH2+]CCC1=CCOCC1)c1ccc(I)cc1
",2.6524,0.6334141081360001,4.2138113963195565
"COC(=N)[C@H]1CSCCO1
",0.74207,0.463128515676,4.245801009023444
"C[C@@H](C(=O)Nc1ccc(SC(C)(C)C)cc1)[NH+](C)C
",2.0487,0.8321125359880001,3.5898969375207996
"CC[C@@H](OC1CCCC1)C(=O)N(C)Cc1c(C)nc2sc(C)cn12
",3.70884,0.776225769563,3.426221064346805
"C[C@@H]1CC[C@H](NC(=O)CCC(F)(F)F)[C@H](C)C1
",3.2698,0.805500247802,3.277712723679273
"COc1ccc(C(=O)COC(=O)Cc2ccc(Br)cc2)cc1Br
",4.1888,0.478229583353,1.9081974652815263
"CC(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
",2.4353,0.622370983644,2.433517456912428
"COc1ccc(-c2c(N)n(C)c3ccccc23)cc1OC
",3.4447,0.7833398409669999,1.9916712605886249
"CCN(C)c1cccc(NC(=O)c2n[nH]c3ccccc23)c1
",3.2713,0.763122608567,2.1071167637801618
"CC(=O)Nc1ccc(-c2ccc(C(=O)NCc3cccc(F)c3)cc2)nc1
",3.7761,0.7031704600800001,1.8636238639359224
"CC(C)(C)[C@@H]([NH3+])CN1CCOCC1=O
",-0.4982,0.6805099284980001,3.907223989251829
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)c(C)c1
",2.93636,0.614092935303,2.257420192607253
"COCCn1nc(C)c(NC(=O)N2C[C@H]3CCCC[C@@H]3C2)c1C
",2.80024,0.921972298755,3.1369479008105268
"O=C1NC[C@]2(CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)O1
",1.7416,0.885682148508,3.8454075077016467
"Cc1nc2c(s1)[C@H](NCc1ccccc1[N+](=O)[O-])CCC2
",3.52692,0.6767208433140001,2.981302845197682
"CCc1ccsc1CNC(=O)c1cc(Br)ccc1Cl
",4.6564,0.8086446103630001,2.2708756488946182
"Cc1ccc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)s1
",2.88462,0.896457431826,2.9248003639850424
"CNC(=O)[C@H]1CCCCN1C(=O)NCCOCC(=O)[O-]
",-1.937,0.586343020866,3.155287677499608
"CN(C[C@@H]1CC[NH+](Cc2ccccc2)C1)C(=O)C(=O)Nc1cccnc1
",0.5835,0.7878983890510001,4.016673688306271
"Cn1c(=O)n(CC(=O)NNC(=S)Nc2ccccc2)c2ccccc21
",1.3578,0.493591910219,2.072644518950206
"CCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCCN(C(C)=O)CC2)cc1
",0.5494,0.8426619541429999,3.7987882955995618
"CCC(=O)NCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",2.9376,0.90632543036,2.113975461332675
"Cc1ccc2cc(-c3noc([C@H]4CCCO4)n3)c(=O)[nH]c2c1
",2.73802,0.782205926824,2.9649922934907327
"Cn1c(=O)cc(Oc2cccnc2)c2cc(NC(=O)c3cccc(OC(F)F)c3)ccc21
",4.5795,0.456503921044,2.383782875109377
"O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
",1.1741,0.437330428443,2.53624503473071
"CC(C)n1c(=[NH2+])c(C(=O)NCC[NH+]2CCOCC2)cc2c(=O)n3ccccc3nc21
",-2.4652,0.427173262543,4.031556566674841
"COc1ccc(OC2CC[NH+](CCc3cc(C)no3)CC2)cc1
",1.66042,0.887516660618,3.423075708679919
"CC(=O)c1cc(C(=O)NCC[S@@](=O)C(C)(C)C)n(C)c1
",1.5047,0.845809404225,3.218403481695411
"C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1cccnc1
",4.795,0.387908603771,3.2020688897653784
"Cc1cc(CN2CCOC[C@@H]2C#N)ccc1Br
",2.4819,0.840006165361,3.0442629219906845
"Cc1cccc(-n2nnnc2SC[C@@H](O)COc2ccc(F)cc2)c1
",2.64182,0.650970814123,2.612029307096
"O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])cc1
",2.2118,0.681361138272,2.177259571615213
"Cc1nc(N2CCC[C@@H]2C(=O)N2CCN(Cc3[nH+]ccn3C)CC2)nc2ccc(F)cc12
",1.54312,0.623859284636,3.739032873515965
"O=[N+]([O-])c1ccc2oc(NCC[C@H]3CCCO3)nc2c1
",2.717,0.66395076264,2.93544777877764
"CC(=O)C1(O)[C@H]2c3ccccc3[C@@H]1c1c(F)c(F)c(F)c(F)c12
",3.1539,0.490554919191,4.587852267501315
"CN(C(=O)NC1CCC(O)CC1)C1CCC(c2ccccc2)CC1
",3.6577,0.864826569622,2.2579110648595844
"C[NH2+]C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",0.8267,0.7741782617380001,3.5720959112050785
"COc1ccc(C(=O)CSc2nc3cc(C)ccc3[nH]2)cc1Cl
",4.5083199999999986,0.521445129396,2.1124415481217618
"COc1cccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3c4ccccc4C[C@@H]3C)CC2=O)c1
",1.9453,0.689549268794,3.148451172007777
"CCc1nn(C)cc1C(=O)Nc1cc(C)cc(C[NH+](C)C)c1
",1.18772,0.882153427763,3.300046434109833
"COc1cc(CCNC(=O)NC[C@H](C)N2CCOCC2)ccc1F
",1.3967,0.796479549657,2.625919359072274
"Cc1cn2c(=O)cc(COc3ccccc3NC(=O)COc3ccccc3)nc2s1
",3.66092,0.47933144736,2.2683429982554326
"CN1CCO[C@H](c2nc(Cl)c3c(n2)CCCC3)C1
",2.0119,0.733558835852,3.2938729347810964
"CCc1cccc2c(C3=CCN(C(=O)NC[C@H]4COCCO4)CC3)c[nH]c12
",2.9444,0.86279616736,3.2284761603133685
"O=C(CCc1ccco1)Nc1ccc2nc(C3CC3)oc2c1
",3.8695,0.75076140369,2.228601482186757
"C[C@H]([NH2+][C@@H]1c2cccc(F)c2CC[C@@H]1C)c1nccs1
",3.2302,0.909652388162,4.357045823869831
"COc1cc(OC)cc(C(=O)NC[C@@H](O)c2ccoc2)c1
",1.7602,0.853593410298,2.6658562089525724
"O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCCCCC1
",1.8595,0.8697888744210001,2.6358489133132164
"C=CCNC(=O)Cn1nc(-c2cc(C)oc2C)cc(N)c1=O
",1.00454,0.8134134089309999,2.6977156648790643
"CC(C)CN(C)c1ccc([N+](=O)[O-])cc1C(=O)[O-]
",1.0505,0.584164417401,2.7736655078249743
"C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccccc2Cl)CC1
",4.9278,0.524293190468,2.7636478902383708
"COc1ccccc1[C@H](NC(=O)[C@H](C)Oc1ccccc1)c1ccccn1
",3.7633,0.674663711551,2.738751841154002
"C[C@H]1[C@@H](C)N(Cc2cnc(Cl)s2)CCS1(=O)=O
",1.8039,0.840403228679,4.072991329178149
"Cc1sc2nc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)n(C)c(=O)c2c1C
",4.35286,0.459159705915,2.6051940334923938
"CSC[C@H](C)C(=O)NC[C@@H](c1cccc(C)c1)N1CCOCC1
",2.48362,0.829778361599,3.0584380783253198
"CCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(OC(C)C)cc2)C(C#N)=C(N)O3)cc1OC
",4.4893800000000015,0.525373015048,3.0637694264911755
"CC(C)COC1CC[NH+](Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1
",1.284,0.793352442923,3.6719084409437066
"C[n+]1ccccc1/C=C/c1ccc(-c2ccccc2)cc1
",4.3485,0.597937012916,2.1075369206803085
"C[C@H](O)C[C@@H]1CCCCN1C(=O)C1C(C)(C)C1(C)C
",2.8206,0.8482198749459999,3.377542423371837
"C[C@H]1CC([NH2+]C2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)C[C@@H](C)O1
",1.1318,0.8145704532420001,5.898297615959714
"Cc1cc(NC(=O)C2CCN(C(=O)N[C@@H](C)CCc3ccccc3)CC2)no1
",3.3644199999999995,0.7841655550480001,2.6066748463512517
"CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCN(c2cc(C)ccc2C)CC1
",5.02166,0.464233418025,2.442746516689473
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1cccc(OC(F)F)c1
",2.7512,0.81061729317,2.9340278564318267
"Cc1cc(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)ccc1F
",4.27352,0.6093667200940001,2.7941197996695006
"CCOCc1ccc(CNC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)cc1
",3.9432,0.833547678779,2.879249675958455
"CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
",1.22572,0.34499354670500004,4.661100355374416
"CCOc1ccc(CNc2cccc(C)c2)cc1
",4.00582,0.8234918664480001,1.498477852027419
"CC(C)Cc1nc2oc3c(=O)n(CC(=O)NC[C@H]4CCCO4)cnc3c2c2c1COC(C)(C)C2
",2.8827,0.5878139034300001,3.5724057979577597
"Cc1csc(-c2ccc(NC(=O)NCC(C)(C)c3ccncc3)cc2)n1
",4.61282,0.6620087441470001,2.3172392607734342
"COc1cc(C)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1C
",2.87054,0.910265467428,3.2155468311393403
"COc1ccc2c(c1)O[C@H](C)[C@H](Oc1ccc(C(=O)NCCC3=c4ccccc4=[NH+]C3)cc1)C2=O
",0.7909999999999999,0.540952730091,4.0191763941528835
"O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)N[C@@H]1c2ccccc2C[C@@H]1O
",3.5289,0.62562023776,2.8316553401440547
"O=C(Cn1c(CNC(=O)c2ccccc2)nc2ccccc21)Nc1ccccc1
",3.605,0.5197730126110001,1.8093264599827636
"CS(=O)(=O)c1ccc(C(=O)NCc2cc[nH]n2)cc1
",0.7432,0.8778556345499999,2.4331290596348225
"O=c1ccn(Cc2c(-c3ccccc3)nc3ccccn23)cc1[N+](=O)[O-]
",3.1195,0.414334428302,2.6121697971559694
"O=C(NCc1ccc(Cl)cc1)NC[C@@]1(O)CCc2ccccc21
",2.9732,0.798886921555,2.6807190676694166
"CCc1ccc([C@@H](Cc2cccc3ccccc23)[NH2+]C)o1
",3.4722,0.745100066979,3.343389566509158
"CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1
",3.2397,0.5720002036,2.493077457028777
"CC[C@@H](NC(=O)N1C[C@H]2CCCC[NH+]2C[C@@H]1C)C(=O)[O-]
",-1.634,0.692036819042,5.391373563632917
"[NH3+][C@H]1CCC[C@@H]1CCS(=O)(=O)c1ccccc1
",1.261,0.88927996759,3.550673896067781
"CC(C)NC(=O)Cc1ccc(NCc2cn(C)nc2C(C)(C)C)cc1
",3.3968,0.8290197832699999,2.366116847036372
"Cc1nc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c2ccccc2n1
",4.14536,0.417762631749,2.476501723717272
"CCCNC(=O)[C@@H](C)NC(=O)COc1ccc(Br)cc1
",1.8588,0.799348126364,2.2213167684086983
"Cc1n[nH]cc1CNC(=O)c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)c(C)o2)cc1
",3.93374,0.411019626495,2.6108814836038063
"O=C(Nc1nc2ccc(Br)cc2s1)[C@H]1C[C@@H]1c1ccccc1
",4.801,0.6851336471889999,2.757298700260135
"COCC1=C2[C@H](c3ccc4c(c3)OCO4)C(C#N)=C(N)O[C@H]2N=N1
",1.91538,0.91332218669,4.073815410859384
"Cc1csc([C@@H](C#N)C(=O)Cc2ccc(F)c(F)c2)n1
",3.1487,0.857585022814,2.9388974677093973
"N#Cc1ccc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cc1
",3.5506800000000003,0.8851941089350001,2.1028301871750177
"COc1cc(C=O)ccc1OCC(=O)NC1CCC(C)CC1
",2.5814,0.818479324444,2.0343375011073537
"O=C(CCn1nc([O-])c2ccccc2c1=O)N1CCc2cc(F)ccc2C1
",1.5842,0.7114602692659999,2.6435129748250343
"Cc1cc(C)cc([C@H](C)NC(=O)Nc2c(C)noc2C)c1
",3.79098,0.874931637526,2.688789606331285
"c1ccc(Oc2ccc(Nc3ccc4nnnn4n3)cc2)cc1
",3.0552,0.616921862979,2.1752722144454073
"COC(=O)[C@H](CO)Nc1cc(C)ccc1[N+](=O)[O-]
",0.8490200000000001,0.465757430027,2.61101657383435
"COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(F)c4)C3)n2)cc1OC
",3.4612,0.558790406602,2.717174956339937
"COc1cccc([C@@H](NC(=O)c2ccnc(OC(C)(C)C)c2)c2nccn2C)c1
",3.5204,0.6761421495479999,2.9097457702183616
"CCc1nn(C)c(CC)c1CN1CCO[C@H](C(N)=O)C1
",0.231,0.858279147534,3.24817522994716
"O=C(Cc1cccc(F)c1)NCC(=O)Nc1cc[nH]n1
",0.8462,0.76807901728,2.4494048642173496
"Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)CCc3ccccc3)C2=O)cc1
",2.89952,0.7043674101090001,2.80079520583392
"CC(=O)Nc1cc(F)c(F)cc1NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1
",3.8045,0.855933043146,2.924653909935639
"C[C@H](CN(C)C(=O)N1CCCCC1)C(N)=[NH2+]
",-0.7235,0.514802662534,3.4613556607578517
"CC(C)CC(=O)Nc1cccc(-c2nc3cnccc3o2)c1
",3.8744,0.7673108798880001,2.1620068736702738
"Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NNC(=O)c3cccs3)cc2C1=O
",2.47512,0.340346692023,2.2974460081772765
"Cc1nc2nc(CSc3nnc(N)s3)cc([O-])n2n1
",0.23232,0.6986612839830001,3.3633053537809268
"O=C1OCc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc21
",2.7060000000000004,0.737689241676,2.267398690277643
"CC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(F)c(F)c2)c1
",2.8739,0.511092619879,2.19997758127122
"Cc1ccc([C@H]2CN(C(=O)CCc3n[nH]c(C)n3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",1.02584,0.8440996358689999,5.310109782779887
"Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CCCc1nc2ccccc2n1C
",3.71882,0.636706489366,3.748184416986112
"CCCc1nc(-n2cccc2)sc1C(=O)Nc1ccc(C)cn1
",3.84202,0.7503231219609999,2.5244803324143934
"CC1(C)CCC[C@]1(C[NH3+])Nc1cccc(F)c1
",2.4284,0.832351701732,3.802075381074154
"CNC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)C1=NN=C(c2cc(C)c(C)cc2O)C1
",2.93724,0.682426423101,4.231957857954427
"CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccc(C)cc1
",4.24292,0.597782178457,2.3804578039861504
"C=CC(=O)NCCC(=O)N[C@@H]1CC[NH+](CC)[C@H]1c1ccc(Cl)c(F)c1
",1.0058,0.637701212551,4.417033966644122
"O=C(c1ccc2c(c1)COCO2)N1CCCC[C@H]1CCO
",1.9302,0.929596776892,2.7695436648698126
"C[C@@H](S[C@H]1CC(=O)N(c2ccc3ccccc3c2)C1=O)C(=O)[O-]
",1.3433,0.8004098204819999,3.358356221816443
"Cc1cc(-n2c(C)cc(/C=C/C(=O)Nc3cccc(C(N)=O)c3)c2C)no1
",3.14136,0.6696221378180001,2.4211025772226367
"CCn1c(C[NH+]2CCCC[C@@H]2CCO)nc2c(F)cccc21
",1.5151,0.887679188841,4.367372567018378
"CC[NH+](C)CCNC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",1.3851,0.764045622805,4.391037191333167
"Cc1ccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c(C)c1
",4.39844,0.8161989189,2.6151836361034064
"CCO/C([O-])=C1/C(c2ccccc2)=NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1
",2.6217,0.368140035667,3.4365425955104163
"O=[N+]([O-])c1ccc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)nc1
",2.6917,0.626394002931,2.986700987812545
"COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
",1.6501,0.6561521063970001,2.0440642145750285
"Cc1ccc(C(=O)CCC(=O)N2CCOC[C@@H]2C(N)=O)cc1C
",0.97904,0.831255999208,2.693688997739345
"COCCNC(=O)Cc1csc(Nc2cc(C)ccn2)n1
",1.89522,0.768794864871,2.2623228512013998
"CC(C)c1ocnc1Cn1nnc(CN(C)C(=O)c2ccccc2)n1
",2.105,0.6852101371279999,2.858125125667433
"NS(=O)(=O)CCNC(=O)Cc1ccc(OC(F)(F)F)cc1
",0.5324,0.8122803948720001,2.1191743896629376
"O=C(c1ccc2ccccc2n1)N1CCCC[C@@H]1Cn1cccn1
",3.1262,0.735004796109,2.6920585184630066
"CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.26764,0.8210230032189999,2.389410258694429
"O=C(CN1CCc2nc(NC(=O)c3ccco3)sc2C1)Nc1ccc(Br)cc1
",3.7477,0.587115469626,2.31298361303873
"ClC[C@H]1CCC[C@H]1C[NH2+]C[C@H]1CSc2ccccc21
",3.0944,0.815920517456,4.560580360088509
"Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccno3)ccc1O2
",3.61762,0.744183349224,2.4318816724158427
"CCC[C@@H]1CN(Cc2ccc(N3CCOCC3)c(F)c2)CC[NH2+]1
",1.21,0.895099800175,3.5912157486004253
"COC(=O)c1ccsc1NC(=O)c1ccc(SC(C)C)cc1
",4.2875,0.627259036649,2.1324577834162657
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3cc(C)[nH]c3c2=O)cc1
",4.20054,0.35842470928099995,2.3131902318332127
"O=C(CCl)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",2.4625,0.741565895106,3.16593447149268
"Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
",4.31072,0.747658531621,2.3334840420060328
"COc1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1OC
",4.7815,0.603464825438,1.916235652147712
"CCc1ccccc1NC(=O)CN1C(=O)COc2ccc(C(=O)N(CC)CC)cc21
",3.0951,0.752718873785,2.2388652415294
"N#CCNC(=O)C[NH+]1CCC[C@H]1C1CCCCC1
",0.25378,0.719886747441,4.6234697076747615
"Cn1cc(C[NH3+])c(-c2ccc(-c3ccncc3)cc2)n1
",1.891,0.7907621071940001,2.6342094293436933
"CN1CCCc2cc(C(=O)NCc3ccncc3)sc21
",2.4555,0.942449833738,2.429957174701782
"OCc1ccc(N2CCOCC2)o1
",0.6085,0.7428701512639999,2.4242944058792717
"Cc1cc(C2=N/C(=C/c3cccc4c3OCO4)C(=O)O2)c(C)o1
",2.96964,0.623574535228,2.7887488638829243
"Cn1c(C[NH2+]Cc2csc(CCc3ccccc3)n2)nc2ccccc21
",3.0786,0.541834424322,2.9403020169361884
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CCCC2=O)cc1
",2.623,0.872797355348,3.4009189164769
"O=C(COc1cc(Cl)c(Cl)cc1Cl)NC1=NCCS1
",3.2446,0.8463704766500001,2.429866069794473
"O=C(CCCOc1ccccc1Cl)NC1CCC(O)CC1
",2.9187,0.787334934718,1.9691282358167843
"NC(=O)[C@H](Sc1ncc[nH]1)c1ccccc1
",1.7284,0.7959119234309999,2.823194690080399
"C[NH2+][C@H](Cc1cc(OC)ccc1Br)[C@]1(C)CCCO1
",2.1311,0.901529308164,4.175278953687881
"C[C@@H](O)C[C@@H](C)CNC(=O)c1ccc(-c2cscn2)cc1
",2.9469,0.8542939415549999,3.0418610552591336
"COC[C@@H](O)CN(C)C(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1
",0.95172,0.8177820819580001,3.1076720238116486
"O=C([C@H]1CC12CC[NH+](Cc1cnn(-c3ccc(F)cc3)c1)CC2)N1CCN(Cc2ccccc2)CC1
",2.5408,0.579228989288,4.146291262913049
"CC(C)=C[C@@H]1[C@@H](C(=O)Nn2c(C)nc3sccc3c2=O)C1(C)C
",3.07492,0.868653916675,3.7180386814938635
"CC(=O)Nc1cccc([C@H](C)NC(=O)c2nnn[n-]2)c1
",0.2782,0.8467578580030001,3.590355679497609
"C[NH+](CCC(N)=O)CCc1cccs1
",-0.3193,0.692053756382,4.1835931240671185
"O=C(CCS(=O)(=O)C1CCCC1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12
",2.5912,0.747170190853,2.540251850269497
"COc1cc(C)ccc1C[NH+]1CCc2onc(Nc3cccc(F)c3)c2C1
",3.01552,0.719182931185,3.8428420505088594
"CC(C)CCO[C@@H]1CC[NH+](Cc2ccc([S@](C)=O)cc2)C1
",1.6439,0.836944170964,4.6752633215929205
"CC(C)(CNC(=O)NC1CC[NH+](CC(N)=O)CC1)c1ccccc1Cl
",0.4494,0.600172939624,3.5484960522301545
"Cc1sc(NC(=O)[C@@H]2COc3ccccc3O2)nc1-c1ccc(Br)cc1
",4.65952,0.626551552825,2.6824408680753287
"CC1CC[NH+]([C@@H]2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)CC1
",1.8053,0.883859635195,3.9385536925050992
"CN1CCO[C@H](C(=O)NC(C)(C)c2ccc(Br)cc2)C1
",2.131,0.919291096587,2.9683922928842232
"Cc1ccccc1[C@@H]1CN(CC2=CCCOC2)[C@H](C)CO1
",3.10352,0.787323942594,3.6317179428561164
"Cc1c(C(=O)N(C)Cc2cccc(F)c2)sc2nc3n(c(=O)c12)CCCCC3
",3.90412,0.6489884619080001,2.4471923547892462
"C[C@H]1CC(C(=O)NNC(=O)[C@@H]2Cc3ccccc3O2)C[C@H](C)O1
",1.3411,0.815833330674,3.4401833112622544
"Cc1cncc(C(=O)NCc2ccc3c(c2)CCCN3C)c1
",2.70242,0.942444806933,2.156932148395548
"C[C@H]1CS(=O)(=O)C[C@H]1OC(=O)CCc1ccccc1
",1.5955,0.793916866282,3.0814824369970246
"Cc1ccc(OCC(=O)N[C@H](C)C(C)C)cc1
",2.53452,0.849921870291,2.0962632982448657
"Nc1nnc(Cn2nnc(-c3ccc(Cl)cc3)n2)s1
",1.4755,0.793283302245,2.4475429295385034
"COc1ccccc1COC1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2F)CC1
",4.081,0.7681324554160001,3.036771274209989
"CCCNC(=O)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@H]1c1ccc(F)cc1
",0.6254,0.8515965960490001,3.943039842152425
"O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)Nc1ccccc1Cl
",3.2952,0.564212571223,2.884073008744416
"CC(=O)c1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1
",4.9652,0.477038462501,1.8221876433098136
"Cc1[nH+]c([C@H]2CCCN(S(C)(=O)=O)C2)nc2c1CCCN2Cc1ccc(F)cc1
",2.43502,0.763308900759,3.663479437093491
"CC(=O)OCc1nc2ccccc2s1
",2.3594,0.7101087246719999,1.9216698164613677
"C[C@@H]([NH2+][C@@H]1CC(C)(C)Oc2ccccc21)c1nc(-c2ccncc2)cs1
",4.1319,0.7263403213699999,3.9452441498447315
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1CCCC1CC[NH2+]CC1
",-0.1185,0.760762106506,5.7862118981167265
"CCC1(CC)CCN(C(=O)c2ccnc(Cl)c2)C1
",3.3873,0.7706253483159999,2.4979301952226844
"COC(=O)[C@H]1CCN(C(=O)N2CCC[C@@H]2C(=O)[O-])C1
",-1.1844,0.6201226276690001,3.413658550651149
"CCOC(=O)N1CCN(C(=O)Cc2csc(-c3ccc(CC)cc3)n2)CC1
",3.2157,0.778197282107,2.1297055822176407
"C[C@H]1C[C@H](NCc2cc(C#N)ccc2F)C[NH+]1C
",0.46248,0.832679418634,4.449636952446015
"Cc1cccc(C)c1NC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc2c(c1)NC(=O)CO2
",2.28594,0.7584345055480001,3.7518969299114007
"O=C([O-])CCC(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
",1.638,0.7323305933059999,3.3355002878181086
"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O
",3.5766,0.602789000333,2.5852321262819835
"CN(C)C(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccccc2C#N)c(Br)c1
",4.54836,0.478623046733,2.622949662461723
"CCN(CC)c1ccccc1S(=O)(=O)[O-]
",1.4369,0.738922632886,2.6004419649577635
"C[C@H]([NH2+]C[C@@]1(C)CCCO1)C(=O)[O-]
",-1.7427,0.60265760454,5.271536871928359
"CCn1c(C)ccc(C(=O)N2CCN(c3ccc(OC)cc3)C(=O)[C@H]2C)c1=O
",2.06272,0.8138997087530001,2.796140985212391
"CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O
",4.8069,0.577347704793,2.8713188374588188
"CO[C@H](C(=O)Nc1c(C(N)=S)cnn1C)c1ccccc1
",1.3805,0.824281870681,2.8540122085929074
"COc1ccc(N2CCCS2(=O)=O)cc1NS(C)(=O)=O
",0.6066,0.893434141151,2.382864513340156
"CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
",1.7789,0.522971538648,2.8938346790668397
"CN(C[C@@H]1CCCCO1)c1nc(C(F)(F)F)ccc1C[NH3+]
",1.8476,0.929491699075,3.56006340222686
"C[C@@H](N[C@@H]1CC[NH+](Cc2ccccc2)C1)[C@@H]1CN(C)CCO1
",0.1525,0.832497470111,4.778837593959706
"CCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCCCC1
",1.8551,0.805110048854,3.0553197682746034
"Brc1csc(N2CCC([C@H]3CCC[NH2+]3)CC2)n1
",1.8478,0.908844328049,4.3713434989137605
"CC(C)N(C)c1cccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)c1
",2.8185,0.823545577852,2.195611244760036
"O=C(COc1ccccc1[N+](=O)[O-])NCc1nc2ccccc2s1
",2.8997,0.543895739819,2.037315747133832
"C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(F)ccc1F)C2
",4.2858,0.7761277777210001,4.009423937145728
"COc1ccc(CN2C(=O)/C(=C\c3ccccc3F)SC2=S)cc1
",4.2357,0.579116157191,2.018888912587304
"O=C(CSCc1coc(-c2cccc(F)c2)n1)NCc1ccco1
",3.6233,0.689304948329,2.355280056737272
"CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
",3.3803,0.677183226636,2.1466566430009486
"CN(C1CCCCC1)[C@H](C[NH3+])c1ccccc1C1CC1
",3.1115,0.866492342062,3.3047038865537117
"Cc1nsc(N2CCN(C(=O)c3ccnc(F)c3)CC2)n1
",1.34302,0.79227338434,2.4710513127398617
"OCc1cc2nc(Cl)ccc2o1
",1.9735,0.691730644359,2.435287715253992
"C[C@H]([NH2+]C1(CNC(=O)N[C@H]2CC=CCC2)CCOCC1)c1ccccc1
",2.2681,0.684503560632,4.13113867616052
"Cc1ccc(C)c(O[C@@H](C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
",2.44014,0.630466993936,2.451722809570452
"CCc1noc(CC)c1CNC(=O)N(C)[C@@H](C)c1ccccc1F
",3.8411,0.846123948056,3.114315595189097
"O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1c(F)cccc1F
",4.457,0.425879848861,2.1908804073924664
"CC(C)[C@H](CO)[NH2+][C@@H]1CCC[C@H](C)[C@H]1C
",1.3914,0.7366121471029999,4.923487355576866
"N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1Cl
",4.44728,0.359956888578,2.18634049629771
"NC1=NC(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1
",2.8598,0.934216814663,2.7138066913515293
"CCOC(=O)CSc1nnc2c3c4c(sc3nc(CC)n12)C[C@H](C)CC4
",3.6814,0.475542439809,3.1555961778466366
"Cn1cc[nH+]c1C[C@@H](O)c1cccc(C(F)(F)F)c1
",2.1341,0.915669218985,3.8643762747989054
"O=S1(=O)CC[C@@](O)([C@H]2CCCc3ccc[nH+]c32)C1
",0.4702,0.82134758757,4.829000511712353
"Cc1cc(C)c(NNC(=O)c2cn(-c3ccccc3)nc2C)c(C)c1
",3.86288,0.689555136346,2.237559148264556
"Cc1nc(NC(=O)c2ccncc2C#CC[NH3+])sc1C
",1.00064,0.8198119850900001,3.103025960226602
"COc1cccc(CC(=O)N2CCN(Cc3csc(C)n3)CC2)c1
",2.34702,0.835314366806,2.0243284561639303
"CCOC[C@@H]1CCCN(C(=O)c2cccc(COc3cccc(F)c3)c2)C1
",4.2934,0.698672626904,2.5060598019881493
"CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccc(F)cc2Cl)C1=O
",4.2265,0.778734576051,2.6821571642388573
"CCOC(=O)/C(C#N)=C\N[C@]1(C)CCS(=O)(=O)C1
",0.12378,0.455232243938,3.654921381526657
"O=C([O-])c1cc(SCCn2cccn2)cs1
",1.1004,0.75856554063,3.299358508793148
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)N[C@@H]1CCN(c3ccccc3F)C1=O)CC2
",0.392,0.81834543905,5.130713228613523
"C[C@@H]1C[C@H]1NC(=O)NCc1cccc(C(N)=O)c1
",0.9931,0.7515344428820001,2.6602081209098767
"C[C@H]1OCC[C@H]1[C@H]([NH3+])c1ccc(-c2ccccc2)cc1
",3.0616,0.901621271311,3.5840765791399685
"Cc1ccccc1NCCc1nc2ccc(N)nc2[nH]1
",2.50312,0.677432482622,2.3768189784153115
"CC(/C=C/c1ccc(Cl)cc1)=N\O
",3.2033,0.4322630165,2.2340320577011337
"C[NH+](C)CCN1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)CC1=O
",-0.1459,0.751769742958,3.2414648627168936
"CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-]
",1.5285,0.372685498827,2.804585654145713
"CCN(CC(=O)Nc1ccccc1OC)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O
",3.6387,0.6584846048399999,2.82594743332788
"C[NH+](C)Cc1noc([C@H]2C[NH2+]CCO2)n1
",-2.6512,0.607034692109,5.69411669061773
"COc1ccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)cc1F
",3.0194,0.7072596514830001,2.0324811817713524
"COC(=O)c1ccc(C[NH+]2CCC[C@H](C(=O)c3ccccc3SC)C2)cc1
",2.8729,0.469022908044,3.867848098742569
"Cc1ccc(CC(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)cc1O
",1.44792,0.903946606091,2.3702718498430078
"CCC[NH2+][C@H]1[C@H](OCc2ccccc2)CCCC1(C)C
",3.1239,0.837365299813,3.8708367229789866
"Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)on1
",2.6572,0.908498893537,2.4609668922424675
"C[NH+](Cc1ccc(N2CCOCC2)c(F)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",1.4905,0.900752444547,4.477231372191196
"CN(Cc1ccccc1)C(=O)c1c[nH]c2ccccc2c1=O
",2.8003,0.8016740429620001,1.8571651154285147
"CN(CCc1cccs1)c1cc2c(cc1Cl)C(=O)C(=O)N2
",3.2152,0.866545363461,2.6717427077854943
"C=CCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(F)cc1
",3.25794,0.742205617272,2.1285686010562923
"C[C@@H]1CC(NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)C[C@@H](C)O1
",1.9482,0.875098376556,3.4535227626307434
"C[C@@H](NC(=O)c1ccccc1Br)c1ccc(-n2cncn2)cc1
",3.5208,0.745963511005,2.4501722145225635
"S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccccc1
",2.72289,0.588200570047,2.2656443039323197
"CC(=O)N(C)C1CCN(c2cc[nH+]c3cc(F)ccc23)CC1
",2.2401,0.855102454252,3.33218886587162
"COc1ccc(Cl)c(NNC(=O)c2cc(-c3ccccc3)[nH]n2)c1
",3.4956,0.606132231453,2.183679626732493
"Cc1nc2ccc(N(C)C(=O)c3csnn3)cc2s1
",2.73282,0.7242069489569999,2.6402002255757986
"CCn1cc(C(=O)N[C@@H](C)c2ccc(OC)cc2)cn1
",2.4026,0.910010451144,2.344817492684424
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@@H]3Cc4cc(C)c(C)cc4O3)C2)c1
",2.84384,0.7367120172630001,3.372872024679032
"CC[C@@H]1CCCN1C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",0.265,0.74894877043,4.186573875522939
"CC(=O)N1CCc2ccc([N-]S(=O)(=O)c3cccnc3)cc2C1
",2.3803,0.865516073884,3.2271613114353723
"C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)c1
",3.51882,0.470176582477,3.4161171932405563
"O=C(CC[NH+]1CCC(C[NH+]2CCCC2)CC1)NC1CCCCC1
",-0.201,0.642691363144,4.645384569353924
"Cc1ncc([C@@H](C)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)s1
",2.05302,0.790549469268,4.9187551789883965
"[NH3+]CCCOC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
",1.2078,0.470907789055,2.720748235816785
"C[C@H]([NH2+]CC1(CO)COC1)c1nc2ccc(Cl)cc2n1C
",0.86,0.874213850996,3.935377725834288
"NC(=O)[C@H]1CCC[NH+](Cc2ccccc2NC(=O)CCn2nnc3ccccc3c2=O)C1
",0.1005,0.498608649342,3.8650042154860382
"C[C@H](CCl)CS(=O)(=O)[N-]c1ccc2c(c1)OC(F)(F)O2
",3.218,0.7671807811139999,4.398123994515924
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(Cc1c(F)cccc1Cl)C1CC1
",1.9419,0.911512758629,4.001609920070535
"C[C@H]1COC[C@H](C)N1Cc1[nH]cc(-c2cccc(Br)c2)[nH+]1
",2.8675,0.917095344438,4.4160938192747805
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NCCCS(=O)(=O)c1ccccc1)CC2
",0.3114,0.7542040121349999,4.835008151072486
"COc1cc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OC2CCCC2)cc(OC)c1OC
",4.3796,0.58363739058,3.3704111720077767
"CCCCN(C)C(=O)C1CCN(/C(=C/C#N)c2ccccc2)CC1
",3.52158,0.734551677406,2.4717558809130957
"O=C(Nc1ccc2oc(C3CC3)nc2c1)c1ccccc1-c1cncnc1
",4.4145,0.560435625558,2.297103761253796
"CCNC(=O)Cn1cnc2cc(-c3ccc(OC)cc3)sc2c1=O
",2.2697,0.772777209066,2.207538686342959
"COC(=O)[C@]1(NC(=O)c2cc(-c3ccc(C)cc3)no2)CCOC1
",1.71192,0.865126810362,2.984164155452362
"CC(=O)C[C@@H]1CCCN1S(=O)(=O)N1CCCC1
",0.7705,0.762432607578,2.844145430173992
"CCOC(=O)c1noc2nc(C)nc(N3CCN(c4ccc(C)cc4C)CC3)c12
",3.04636,0.616317622946,2.4939951279002117
"CC1(C)CCN(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)C1
",3.7506,0.864551008229,3.4547038179702882
"CN1C(=O)C[C@H](N2CCN(C(=O)C[NH+]3CCCC3)CC2)C1=O
",-2.4334,0.6229345481840001,4.1310462792227405
"O=C(N1CC[C@H](c2ccccc2)C1)C12CC3CC(CC(C3)C1)C2
",4.2189,0.7688670703839999,3.816195429082432
"C[C@H]1OCC[C@@H]1NC(=O)c1cc(OCC(F)(F)F)c2ccccc2n1
",3.0831,0.905509844211,3.244041764689582
"CCn1nc(C(=O)N[C@@H](C)c2cccs2)c2ccccc2c1=O
",2.9689,0.793312826598,2.569150536200885
"CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)c1
",4.41522,0.441604211762,2.3409851639599104
"CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](CC(N)=O)C2)c1
",1.1653,0.832239729446,2.5298148896445767
"CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1nnc2n1CCC2
",2.9417,0.671341038527,2.922612036046562
"C[NH2+][C@@H](C)c1cccc(S(=O)(=O)[N-]c2cccnc2C)c1
",2.03832,0.922216633744,4.417932898248081
"COc1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
",3.0718,0.769603845429,1.7260916433098146
"Cc1ccccc1[C@@H](C)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
",2.98184,0.870489862287,2.756428515240797
"COc1cccc(F)c1-c1cc(N)nc(N2CCCC2)[nH+]1
",1.8928,0.942638589673,3.263448235816785
"Cc1ccc(SCC(=O)c2cc(C)n(C3CC3)c2C)cc1
",4.72326,0.562238513294,2.090307546161613
"CCC1([C@H](Br)Cc2ccncc2)CCCC1
",4.3580000000000005,0.716253776019,3.2152485362342462
"CC(C)(C)[NH2+]Cc1cnn(Cc2nccs2)c1
",1.2498,0.899238803289,3.614359851071325
"CCNc1cccc(CSc2ccc(C(C)C)cc2)n1
",4.9291,0.729616969086,2.124578953286175
"C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)N[C@@H]1CCS(=O)(=O)C1
",2.2153,0.795502404745,3.242130164116242
"COc1ccc(F)cc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1
",3.7243,0.658411494257,1.904703784015844
"O=C([C@@H]1CCC[NH+](C2CCN(c3nnnn3-c3ccccc3)CC2)C1)N1CCCC1
",0.5484,0.8126395293459999,4.065041232445107
"[NH3+]CCn1nnc2cc(S(=O)(=O)N3CCOCC3)ccc21
",-1.3059,0.797292753555,2.842312851201399
"COCC[NH2+]CC[C@@H]1CCOC2(CCCCC2)C1
",1.7158,0.740157425478,4.6133063283531275
"COc1cc(NC(=O)c2c(Cl)cccc2Cl)c(OC)cc1NC(=O)c1ccccc1
",5.5152,0.509792959017,1.936033373397532
"C=CCOc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCOCC3)C2)c1
",2.7426,0.6728370300059999,2.712177282248687
"O=C1C[C@](O)(C(F)F)CCO1
",0.3196,0.5834933636999999,3.8481670676940416
"CC(C)[C@H](C)NC(=O)c1ccc(Cl)c(N2CCNC2=O)c1
",2.6439,0.894805955695,2.7195620759669143
"CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1ccc2ccccc2c1
",2.7479,0.656252082488,2.082723963836024
"C[C@H](NC(=O)N[C@@H](C)c1nc(Cc2ccccc2)no1)c1cnn(C)c1
",2.5153,0.707709323023,3.1381510188676014
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CSc1ccncc1
",3.6715,0.7663051419210001,2.698543704272572
"CC(C)(C)C1CCN(S(=O)(=O)NCCNC(=O)c2cccs2)CC1
",2.0704,0.752743832119,2.463888748045962
"C[S@](=O)c1ccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)cc1
",2.2387,0.6349618958209999,2.999750004900076
"CC[C@@H](C(=O)N(C)c1ccc(C[NH3+])cc1)c1ccccc1
",2.5851,0.898286135696,2.9750243966970302
"C=C1c2ccccc2C(=O)N1CC(=O)NCC(=O)OC
",0.4023,0.8239192489839999,2.11137453665018
"Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1
",2.79474,0.5705035379760001,2.6250553001328925
"COc1ccccc1S(=O)(=O)Cc1csc([C@@H](C)OC)n1
",2.833,0.810392771367,2.9268859486459573
"C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CC[NH+](C)CC1
",0.8627,0.881426287231,3.550973351183038
"O=C(Cc1ccc(Cl)cc1)NCc1csc(C2CC2)n1
",3.5328,0.8964494018610001,2.051621868265931
"Cc1cncc(C(=O)N2C[C@H]3CC=CC[C@@H]3C2)c1
",2.42822,0.7085078083040001,3.283039530159967
"Cc1cccc([C@H]2C[NH2+]CCC23CCCCC3)c1
",2.99622,0.773870485543,4.2895127144198915
"Cc1ccn2c([C@@H]3C[C@H]3C(=O)[O-])nnc2c1
",-0.10888,0.723685262928,3.8694517511140183
"CCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(O[C@@H](C)C#N)cc1
",3.92186,0.5756247900829999,2.7521181015832923
"O=C(c1cccc(O)c1)N1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1
",1.7017,0.893580447378,4.149166581427945
"CC(C)[C@@H](O)C(C)(C)C[NH2+][C@@H](C)c1c(F)cccc1F
",2.6323,0.825806597266,4.1295215563642245
"CCn1c(CNC(=O)c2ccc3c(c2)OCC(=O)N3)nc2ccccc21
",2.3171,0.75721152866,2.2438528740790438
"Cn1ccnc1[C@](O)(CC(=O)Nc1ccc2c(c1)CCC2)C(F)(F)F
",2.6875,0.884372352624,3.0008459458919887
"C[NH+](C)[C@H](CNC(=O)[C@@H]1CNC(=O)N1)c1ccc(F)cc1
",-1.1911,0.581243252526,4.1944152251103235
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2nc(-c3ccccc3)cs2)C1
",3.4435,0.821100951856,2.8197150764112244
"CCOC(=O)[C@]1(C(=O)NC)O[C@H]1c1ccccc1
",0.8058,0.494675638992,3.3109116248345245
"O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)-c1ccccc1C2
",3.4575,0.294274991718,2.4145511397124046
"Cc1cc(C)cc(NC(=O)c2c(-c3cccc(F)c3)noc2C)c1
",4.65826,0.728430591434,2.0691551920497204
"Cc1ccc(SC2(C(=O)N[C@H]3CCC(=O)N(C)C3)CCCC2)cc1
",3.13692,0.8988517056559999,3.1756075943663893
"COc1ccccc1CNc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1
",4.11072,0.597067123657,2.1453927634574548
"N#Cc1ccc(-c2ccc(OCC(=O)N3N=CC[C@]3(O)C(F)(F)F)cc2)cc1
",3.07308,0.860471394157,3.0837017398423763
"COc1cc(Br)c(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2[O-])cc1OC
",2.7753,0.6922011192090001,2.786851500299558
"CC(C)[C@H](c1cccs1)N1CC(=O)CC1=O
",2.2466,0.757825240974,3.2809483994145445
"C[NH+](CC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCCCC1
",1.4987,0.708664872368,3.4026578823939424
"COc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
",2.8771,0.866324827111,2.2249494002998595
"CCC[NH2+]CC1(C(C)C)CC1
",1.396,0.585505404912,4.446427392000147
"CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(OC)ccc1Br
",4.25702,0.7003790080940001,1.973360258694429
"CCc1ccc(O)c(C(=O)N(CCO)CCc2ccccc2)c1
",2.6318,0.823180512023,1.9848971694235384
"C[C@@H]1C[C@@](C[NH3+])(N2CC[NH+]3CCCC[C@@H]3C2)CCO1
",-1.081,0.704619613815,5.912788390087678
"C[NH+](CCNC(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1)C1CC1
",0.7887,0.700280680625,4.301173772063398
"CN(C)c1ccc(CCCNC(=O)c2cc(Cl)ccc2-n2cnnn2)cc1
",2.7443,0.630391374383,2.2391819058939646
"C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12
",4.2223,0.558431919239,4.1182451128734
"NC(=O)[C@@H]1CCCN1c1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12
",3.8744,0.542884108641,2.881834055789
"CC[NH2+][C@H]1CC[C@H](Oc2ccc(CCOC)cc2)C1
",1.7587,0.820260012984,3.8084680234860073
"Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2F)C(C)C)cc1
",3.66632,0.8445349850339999,2.2006194654670423
"O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc(F)cc1
",1.3724,0.689475406238,3.0697507704583025
"O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=O)C1CC1
",0.1091,0.584157078846,2.9441714501025067
"C[C@H](NC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1
",2.8603,0.7169569005159999,3.105728004979219
"CCOc1ccc([C@@H]2Nc3ccc(NC(=O)C(C)C)cc3[C@@H]3C=CC[C@H]32)cc1
",5.5063,0.657903603896,3.269720417270612
"CN(C(=O)c1ccccc1I)[C@@H]1CCc2ccccc21
",4.0507,0.69719850353,2.5667646152986503
"CN(Cc1ccncc1)C(=O)NCc1ccnc(OC2CCCC2)c1
",3.1396,0.8652625373780001,2.3444843236371278
"O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)Nc1nonc1N2
",3.3088,0.825112583496,3.4493826781061157
"Cc1ccc(OCCN(C)C(=O)c2ccc(CO)cc2)c(C)c1
",2.94674,0.8835969893440001,1.8679960229738344
"CCOC(=O)c1[nH]c(C)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1C
",3.34754,0.547035657384,3.318779583108518
"COc1ncccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)Nc1ccccc1
",2.9712,0.89537567177,3.152113168765496
"O=c1[nH]c2cccc(Br)c2[nH]1
",1.6187,0.6916572085089999,2.454275274262491
"CCc1cccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)c1
",1.4919,0.8580238495720001,1.900904097885752
"C[C@H]1CN(Cc2cccc(OC(F)F)c2)C(C)(C)CO1
",3.2873,0.8326303548280001,3.02968543973737
"CC(C)[NH+]1Cc2cc(C(=O)N[C@@H]3CCCc4ccccc43)sc2C1
",2.8624,0.877633884007,3.9987632369463397
"Cc1ccccc1[C@@H](NC(=O)N[C@@H]1CCN(C)C1=O)C(C)(C)C
",2.61212,0.897360106514,3.2198339668536633
"Cc1csc(C[S@@](=O)c2n[nH]c(=O)n2C[C@@H]2CCCO2)n1
",0.8231200000000001,0.891630858326,3.898926126967086
"COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1
",2.2198,0.822006929317,3.448430247332279
"CCOc1ccc(N[C@@H](C)C(=O)N/N=C/C2=c3ccccc3=[NH+]C2)cc1
",-0.4476,0.48516104323,3.6089073296137886
"Cc1ccc(C)c(SCC(=O)Nc2ccccc2O)c1
",3.73984,0.645866344234,1.8444476635233065
"CCO[C@@H](C)c1noc(CN2CCCc3cccc(CC)c32)n1
",3.6823,0.7914004675949999,3.1469295571799063
"CC[C@H](C)c1cc(N)c(OC[C@H]2CCCO2)c(Br)c1
",4.1026,0.796623294648,3.1915541351102323
"COC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)N4CCCCC4)cc3s2)cc1
",3.9613,0.6198022661379999,2.013743800180052
"CCOc1c(Br)cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC
",3.1058,0.8047518548479999,2.8897727867985967
"CNC(=O)/C(C#N)=C([O-])\C=C\c1ccc(OCC(C)C)c(OC)c1
",1.6271799999999998,0.358020399449,2.9250214430432724
"Cc1scnc1Br
",2.21402,0.5946073760499999,3.321698890167804
"COc1ccc2cccc(CC(=O)N[C@@H]3CCCc4cn[nH]c43)c2c1
",3.3078,0.75505776515,2.9089064672646003
"CCOC(=O)c1cccc(N2CCC(CO)CC2)n1
",1.467,0.842583044303,2.123889969165542
"COC(=O)C1(NC(=O)c2cnc(-c3ccccc3)s2)CCCCC1
",3.4158,0.845599531305,2.36647093108032
"CCCN1CCN(C(=O)c2ccnn2C)C[C@H](Cc2ccccc2-c2cccs2)C1=O
",3.7019,0.575557975095,3.1683625221449194
"CCc1cnc(CCNC(=O)c2ccccc2[N+](=O)[O-])s1
",2.5862,0.654667487475,2.2531593961818435
"NC(=O)NC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
",0.3066,0.412839468,2.3274245311724493
"O=C(C[C@@H]1Nc2ccccc2OC1=O)Nc1cccc(C(F)(F)F)c1
",3.4337,0.643745125037,2.7518982631399567
"O=C(NC[C@@H]1CCCO1)c1cc(Br)c2c(c1)OCCO2
",2.1291,0.917838349629,2.7421865055680907
"Cc1ccc(NC(=O)C2CCC(CNS(C)(=O)=O)CC2)cc1F
",2.42822,0.8627477417370001,2.091757355391417
"Cn1nc(CN2CC[C@H]3C[NH2+]C[C@H]32)c2c(Cl)cccc21
",0.9942,0.908866505831,4.328215516780467
"Cc1ccccc1CNC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",3.69472,0.7945229103370001,2.112001737848884
"c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1
",4.8934,0.611654327689,1.391242600331978
"Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl
",4.72972,0.769701846869,1.8831594099058544
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
",2.2808200000000003,0.8433319842329999,1.781757609803016
"Cc1ccc2ncc(C(=O)N3C[C@@H]4OCCN(C)[C@@H]4C3)n2c1
",0.79772,0.7942150525339999,3.552058281304092
"CC(=O)NCC1CCN(C(=O)/C=C/c2ccco2)CC1
",1.6675,0.857830193745,2.293800815634354
"CC(C)CC(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2
",2.992,0.7782894728249999,3.737862724472079
"O=C(NCc1nc2ccccc2s1)c1nc[nH]n1
",1.3444,0.751365562059,2.7867117975448896
"CC(C)[NH+](CCNC(=O)N[C@H](C)c1ccc(F)c(F)c1)C(C)C
",2.0267,0.7079548412469999,3.621891772014252
"Cc1cc(F)cc(C(=O)N(C)C[C@H](O)CN2CCOCC2)c1
",0.89922,0.891144935173,2.7327777521918666
"C[C@H]1CC[C@H](C)[C@](O)([C@@H]2CCCc3ccc[nH+]c32)C1
",3.1078,0.816364697113,4.884451000810287
"c1cc2c(cc1-c1n[nH]cc1CN1CCO[C@H]([C@@H]3CCCO3)C1)OCCO2
",2.2277,0.891216391236,3.6814237675182384
"O=C(CCn1ccccc1=O)NCC1(c2ccc(F)cc2)CCCC1
",3.0057,0.868084800335,2.3202473900227965
"C[C@@H]([NH3+])c1nc(CN(C)CCc2cccs2)cs1
",2.182,0.885089185006,3.5217483611646667
"[NH3+][C@@H](Cc1ccc(F)cc1F)c1c(F)cc(F)cc1F
",2.9078,0.834064873505,3.2706111740031028
"CC[C@@H](C)[NH2+]CC(=O)Nc1ccccc1C#N
",0.8586799999999999,0.8024722752519999,3.5812056593065598
"Cc1ccccc1OC(=O)[C@@H]1CCCN1S(C)(=O)=O
",1.3244200000000002,0.626729632668,2.5174463931421016
"C[C@H](C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)/C(=C\c2ccco2)SC1=S
",1.8715,0.60644740296,3.1366284173727648
"CC(C)c1cc(C(=O)NC[C@](C)(O)c2ccc(F)cc2)n[nH]1
",2.3097,0.794187090028,2.9414679665676515
"C[C@@H](C(=O)Nc1ccccc1F)N1CCN(C(=O)c2cccc(O)c2)CC1
",2.3163,0.866451997113,2.341064053000295
"COC(=O)c1cccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)c1C
",2.4706200000000003,0.837254246685,2.8581323580470217
"CC(C)Oc1cccc(CNc2cn[nH]c(=O)c2Cl)c1
",2.8226,0.8834193550730001,2.264480630556273
"O=C([O-])c1ccc([C@@H]2CCCN(C(=O)CCCN3CCCCC3=O)C2)cc1
",1.5488,0.766802300024,2.9964965652249127
"CCc1ccc(C(C)(C)NC(=O)c2cccc(-c3nnc(C)o3)c2)cc1
",4.27252,0.7161942016930001,2.234418319811395
"CC[C@@H](C)NC(=O)CCNC(=O)N[C@@H](C)C(C)C
",1.6349,0.6540983882989999,2.7630333989752778
"CCc1nn(C)cc1CNc1nc2ccccc2nc1N1CCCCC1
",3.5281,0.745017209856,2.520242242500098
"NC(=O)[C@@H]1CCC[NH+]1Cc1cccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1
",1.826,0.389630220528,3.804376142129049
"Cc1ccc(C)c(-n2ccnc2SCc2nnc(-c3ccco3)o2)c1
",4.42444,0.47386792894,2.496938064416895
"O=C(CN1C(=O)N2CC[NH+]=C2c2ccccc21)NC1CCCC1
",-0.1718,0.839699076297,3.16269361912768
"COc1ccc(NC(=O)c2nn(C)cc2C(=O)[O-])c(C)c1
",0.35292,0.895111970137,2.4822654827803468
"Cc1cc(Br)c(S(=O)(=O)NCC[NH+]2CCOCC2)cc1C
",0.25934,0.791570763089,3.713184203986545
"CC(C)[C@@H](O)c1ccn(CCC(C)(C)C)c1
",3.6137,0.807294746822,3.3262119858281296
"COc1ccc(/N=N/c2cc(C)ccc2O)cc1
",4.124619999999998,0.7914173175679999,2.129576511964766
"C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.6503,0.269017413046,2.942335954445316
"CCn1c[nH+]cc1[C@H](O)[C@@]1(C#N)CCc2ccccc2C1
",2.05438,0.940450215753,4.620776896197857
"O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1F
",3.1722,0.8075041443440001,2.2227271764129206
"C[NH+](Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C[C@@H]1CCOC1
",2.7296,0.723786942253,3.7053974557147096
"C[C@@H](Nc1cccc(F)c1C#N)c1cccc(N2CCCC2=O)c1
",3.99728,0.892514426969,2.6968218477600563
"Nc1ccccc1CNc1ncnc2c1CCCC2
",2.5497,0.824598688547,2.26136817429375
"CC1(C)Cc2cccc(OCC(=O)Nc3cccc(Cl)c3Cl)c2O1
",4.7244,0.813852131962,2.2085094974458173
"CC(C)CNC(=O)C1(NCc2cccc3cccnc23)CCCC1
",3.4094,0.8383531048909999,2.4666729377692818
"CC1(C)CC([C@H]2CCO[C@]3(CCSC3)C2)=C[C@@H](Cl)C1
",4.6425,0.492292656245,5.079458156282593
"CC[C@@H](C)NC(=O)c1cnn2cccnc12
",1.2576,0.853118243698,2.6686915462676915
"C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCCN12
",2.7069,0.5344709743689999,4.095869523303193
"NC(=O)NC1CCN(C(=O)c2c(O)cc(F)cc2F)CC1
",0.9433,0.7692966791879999,2.3679351184078783
"O=C(CCCc1cc(F)ccc1F)N1CC[C@H](O)C1
",1.8807,0.912052232724,2.523455352615139
"COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2
",3.3791,0.456177599829,3.1074478902383724
"O=Cc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
",3.9049,0.471016698207,2.098642038505437
"CC[NH+](CC)[C@H](C)CNC(=O)N1CCO[C@@](C)(c2cnn(C)c2)C1
",-0.0097,0.7890701708810001,4.654142653182278
"C/C(=C/C(=O)NC(C)(C)C)NNC(=O)COc1cc(C)c(Cl)c(C)c1
",2.77494,0.53016426359,2.58775403337944
"O=C(c1cc(=O)[nH]c([O-])n1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
",0.7103,0.698870543079,3.1176988363319493
"CCOc1ccc2nc(SC[C@H](C)/C(N)=N/O)[nH]c2c1
",2.4362,0.24982205549000006,3.0244238113657405
"COc1ccc([C@H]2CCCCCN2C(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1
",4.4064,0.7559467648739999,2.737463581902297
"COc1ccc(OC)c([C@@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)c1
",2.89852,0.895647408947,3.6769237698933663
"CC(C)[C@@H]1SCC(O)=Nc2c1cnn2Cc1ccccc1Cl
",4.6167,0.850779514784,3.644999380959714
"COC(=O)[C@@]1(C)[NH2+][C@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
",1.65904,0.640619963625,4.030590504448021
"Cc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@@H]2CCCO)cc1
",1.70492,0.766497814774,4.539216488721674
"CC[C@@H]([NH2+][C@H](C)c1ccc(SC)cc1)c1c(C)noc1C
",3.78904,0.8008842200920001,4.088568540760192
"COC(=O)CC1CCN(C(=O)Nc2cncc3ccccc23)CC1
",3.0418,0.869743097445,2.2162582220502203
"CC[C@](C)([C@H](O)Cc1cc(C)cc(C)c1)[NH+]1CCCC1
",2.05424,0.8490380270219999,4.461947183045236
"CC[NH+](C)[C@H](C)C(=O)Nc1ccc(CN2CCOCC2)cc1
",0.3804,0.816252116712,3.4840212731509546
"C[C@@](O)(CNC(=O)c1ccc(C=O)cc1)c1ccc(F)cc1F
",2.4148,0.831956225824,2.679640646090995
"Cc1nnc(C)n1/N=C/C=C/c1ccccc1
",2.44224,0.754088074384,2.5178945253256444
"CC[C@@H](C)N(Cc1ccsc1)C(=O)C1=NN=C(c2cccn2C)C1
",3.4627,0.775852498915,3.5784960559048526
"CC(=O)NCCNC(=O)Cc1nc(-c2ccccc2)oc1C
",1.44482,0.798861855769,2.041771992422488
"CCc1ccccc1NC(=O)C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O
",0.9506,0.784861731689,4.0855095511761865
"O=C([O-])Cn1cccc1C(=O)N=c1[nH]c2ccccc2[nH]1
",-0.2115,0.7170792026389999,3.3219943896629385
"O=[N+]([O-])c1cc(CN2CCC[C@@H]([NH+]3CCCC3)C2)cs1
",1.2994,0.6805419652760001,4.418559449865173
"CN1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C[C@H]1c1ccccc1
",4.5475,0.4727250027610001,2.690798828621503
"Cc1ccc(C)c(OCC(=O)NCC2CC2)c1
",2.20844,0.8487924347329999,1.7683549615459595
"Cc1nn(-c2ccccc2)c(C)c1C[NH2+][C@H](CCO)c1cccs1
",2.73774,0.690026390617,3.5500596207287742
"C[C@@H](CCN1CCOCC1)N[C@@H]1CC(C)(C)Oc2ccccc21
",2.9892,0.895635730775,3.182510461326933
"CC(C)Oc1ccc(CNC(=O)c2ccc(S(N)(=O)=O)o2)cc1
",1.6442,0.8384849307760001,2.131794718028779
"O=C(CC1CCCC1)NC[C@H]1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1
",3.676,0.795298299626,3.2998985358874147
"CCOC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3N3CC[NH+](C4CCCC4)C[C@H]23)CC1
",1.6767,0.7300887827629999,4.272580291182545
"C/C=C/C=C/C(=O)Nc1cccc(Oc2cnccn2)c1
",3.3397,0.6616715043860001,2.458310959650328
"CCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
",2.3762,0.887812042132,1.6554191957743996
"CCOc1ccc(NCc2cc(C#N)cs2)cc1OCC
",4.02928,0.808532317161,2.2435913127398632
"O=C1N=C2C=C(c3ccccc3)S[C@H]2C(=O)N1c1ccc(Cl)cc1
",4.4041,0.768259751292,3.2443265103608816
"CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1)C(=O)C(C)(C)O2
",3.1066,0.7785218520839999,2.2499226256087344
"c1cc2c(s1)CCN(c1ccc(Nc3ccc4nnnn4n3)cn1)C2
",2.2821,0.607780221306,2.8061823130997205
"Cc1cccc(NC(=O)NCc2ccc3c(c2)OCCO3)c1Cl
",3.74132,0.873792581973,2.049448164582225
"CC[NH2+][C@@H](Cc1ccc2c(c1)CCC2)c1ccc(F)cn1
",2.5765,0.8966086106129999,3.6082687594473666
"C[C@@H]1CC([NH2+][C@@H]2CC(C)(C)Cc3occc32)C[C@@H](C)O1
",2.8125,0.897336061876,4.888620014153231
"O=C(NC[C@@H](CCO)c1ccccc1)c1ccn(-c2ccccc2)n1
",2.7683,0.693599792616,2.556041978328878
"C[C@H]([NH3+])CCC[C@H](C)C[NH+]1CCC(C)(C)C1
",0.738,0.683480178704,5.7729803774732735
"CC[C@@H](C)CN(CC)S(=O)(=O)Cc1cccc(N)c1
",2.4666,0.781798894127,2.8128334624076783
"CC[NH+]1CCN(c2ccc(C(=O)Nc3cccc(Cl)n3)cc2F)CC1
",1.8512,0.820444580502,3.2573701960899686
"CCC[C@@](C)(CO)NC(=O)N[C@H]1CCC[C@H](C(=O)NC(C)C)C1
",1.9201,0.579081467873,3.4903320190309124
"Cc1cccc(NC(=O)[C@H]2CCCCC[C@@H]2[NH3+])c1C(=O)[O-]
",0.48782,0.808776333876,3.8276640314763695
"CC[n+]1c(N)n(C[C@H](O)COc2ccc(OC)cc2)c2ccccc21
",1.9794,0.6475279482199999,2.852382476110087
"Cc1noc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)NC[C@H]1COC(C)(C)O1
",3.42992,0.811050580123,3.078541384812791
"C[C@H](NC(=O)C1(c2ccccc2)CC1)c1nc2cc(-c3ccc(F)cc3)ncn2n1
",3.8394,0.534249891536,3.066506799543059
"[NH3+][C@@H]1CCCC[C@H]1N/C=C1/C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
",0.4732,0.524398389979,3.654601950154316
"COc1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1ccco1
",4.9546,0.444288622276,2.044357117604127
"COc1cc(OC)cc([C@@H](NC(=O)[C@H]2COc3ccccc3C2)c2nccn2C)c1
",2.8942,0.674632180813,3.1530267181639826
"COCCOc1ccc(C=O)cc1
",1.5243,0.51361998998,1.7131574215264962
"COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCCOc1ccccc1
",4.7465,0.309796534622,2.3128022866295566
"C/C=N/NC(=O)CCc1ccccc1
",1.7411,0.5742676174620001,1.925525970307524
"COc1ccc(F)cc1NC(=O)NCc1cccc(NC(=O)Cn2cccn2)c1
",2.9912,0.5651436006889999,2.100033966933644
"C[C@H](Sc1nnc(Nc2ccccc2)s1)c1nnnn1-c1ccccc1
",4.1107,0.484326389826,2.7778904025408604
"COc1ccccc1-c1n[nH]c(/N=C(\[O-])Cc2coc3c(C)c(C)ccc23)n1
",3.47634,0.415893396199,3.1064985062011234
"Cn1nc(C(F)(F)F)c(/C=N/OC(=O)CCl)c1Sc1ccc(Cl)cc1
",4.3594,0.303739699719,3.001427254276189
"Cc1cccc([C@H]2C[C@H]2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)c1
",0.92142,0.874778224198,4.050261276958135
"O=C(NCc1ccc[nH+]c1N1CCOCC1)NC[C@@H](c1ccco1)[NH+]1CCCC1
",0.1495,0.6326352342989999,4.697675684748276
"Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(C(=O)c2ccc[nH]2)C1
",0.9952,0.8944069036419999,3.0627250705044773
"Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2ccc(Cl)cc2C)cc1
",3.24034,0.786910021742,2.099225059368377
"CN(C)c1ccccc1NC(=O)CCc1cccc([N+](=O)[O-])c1
",3.2321,0.6456822963050001,1.9367508306661418
"COCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(C)c(=O)n2C
",0.19106,0.689753819727,2.647454221251269
"O=C(CN1CCCCC1=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",3.4239,0.803439585349,2.2033118919926373
"COc1ccc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1Br
",1.9152,0.648070743288,2.011380247165654
"CC(C)(C)C(=O)/C(C#N)=C/c1c(-c2ccccc2)nc2ccccn12
",4.52348,0.501082681795,2.555809038374445
"CN(C)C(=O)NC(=S)c1cccc2ccccc12
",2.7865,0.7928992994159999,2.182055118299606
"CS/C(=N\C#N)N1CCC(C(=O)c2ccccc2)CC1
",2.78138,0.3609540617800001,2.56063320429832
"COc1ccc(-c2cc(CNC(=O)COc3ccc(Cl)cc3)no2)cc1
",3.6988,0.665191519982,1.9467993356175055
"COC(=O)[C@@H](C)Sc1ccccc1C(=O)NN1Cc2ccccc2C1
",3.0008,0.65236852924,2.8404708834773658
"CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C(=O)NC(C)C)CC2)cc1
",3.31042,0.61689863158,2.3587372806014404
"O=C(NCCN1C(=O)CCC1=O)c1ncccc1C(F)(F)F
",0.9792,0.8521534996089999,2.4021418187252195
"CC[C@H](C(=O)Nc1cc(C)on1)S(=O)(=O)c1ccc(COC)cc1
",2.32042,0.8220893172050001,2.8012498609233636
"CCc1nc([C@H]2CCCN2C(=O)[C@H](C)c2cc(C)oc2C)no1
",3.30904,0.849534797508,3.4974192025856743
"C[C@H]1Cc2c(NC(=O)C3(C)CC3)ccc(Cl)c2O1
",3.402,0.872258145646,3.142419595812373
"CCC(CC)(C(=O)c1cscc1Br)[NH+](C)C
",2.3966,0.8292399846709999,4.293716607216464
"COc1ccc(OC)c(CNS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1
",3.26,0.705504025264,2.2815951279002125
"C/C=C(C)\C([O-])=N\c1nc(C(F)(F)F)n[nH]1
",1.18,0.62266786348,4.037585837985695
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1c(O)cc(F)cc1F
",2.4851,0.5720275927480001,2.8013626587443525
"C[C@@H](C[C@@H]1CCC[NH2+]1)N[C@@H](C)c1ccccc1Cl
",2.495,0.842347537786,4.331599848373617
"Cc1cccc(C2=N/C(=C/C=C/c3ccccc3)C(=O)O2)c1
",3.89572,0.613943941963,2.282696674494449
"CSc1ccc(NC(=O)C(=O)N(C)CCc2ccccc2)cc1F
",3.1872,0.658363380502,2.1983191415330734
"O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)Nc1ccccn1
",4.254,0.538347660733,1.9913590387610969
"COc1cc(C[NH+]2[C@@H](C)CCC[C@H]2C)cc(OC)c1OCC(N)=O
",0.9137,0.787231617061,4.211224260514049
"Cc1nc(C)c(CNC(=O)NC[C@H]2CCC[C@H](O)C2)s1
",2.11024,0.7997416739100001,3.2096485217065744
"CC1CCC([NH+](Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)N(C)C)[nH]2)CC1
",2.609,0.784202008353,4.0630964447112055
"CS(=O)(=O)N1CCC(OC(=O)c2cc3ccccc3s2)CC1
",2.4821,0.8053738758490001,2.2865340271619434
"CC[C@@H](NC(=O)c1cc(C#N)cn1C)c1nc(C)cs1
",2.5428,0.937753467591,3.2086482369401668
"O=C1C(=Cc2ccco2)C(=O)c2ccccc21
",2.7422,0.549478262254,2.1063500983240733
"CCCC[C@H]1CCC[C@@H]1NC(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1
",2.8839,0.763859728962,4.24191908592526
"COC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)cc1
",2.64052,0.353685946395,2.2462102964744552
"O=C(Nc1nnc(CCCOc2ccccc2)s1)c1cccc(F)c1
",3.9411,0.628595351939,1.948871257251458
"O=C(NN=C1c2ccccc2-c2ccccc21)C1=CC=CC2=CC=N[C@H]21
",3.4112,0.7015172649950001,3.537326766177225
"C#CCn1/c(=N/C(=O)CC)sc2cc([N+](=O)[O-])ccc21
",2.0815,0.494924611849,2.7369915995872414
"O=C(Oc1cccc(F)c1F)c1csc(-c2ccccc2)n1
",4.3075,0.511602817773,2.0325695110329107
"CC(=O)c1cccc(NC(=O)C(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1
",2.8163,0.665041324218,2.92139709185472
"CCC(C)(C)NC(=O)CSCC(=O)Nc1cccc(C)c1
",2.97152,0.806013094696,2.054569936221643
"C[C@@H](CN1CCOCC1)Nc1ncnc2ccc(F)cc12
",1.9015,0.93748365094,2.6869139044662815
"Cc1cc(C)n(-c2ccccc2NC(=O)Cc2cccc(OCC#N)c2)n1
",3.57272,0.7108362193019999,2.203874213586273
"CC1(C)S[C@H](c2ccc(Br)cc2)N[C@H]1C(=O)[O-]
",1.6812,0.909447911148,3.84223614523166
"COCO[C@H]1CCCN(c2ccccc2C#N)C1
",2.14758,0.766263852394,2.7242182010532865
"CCCN1C(=O)CCc2cc(NC(=O)COc3ccccc3)ccc21
",3.3933,0.860824705254,1.9381320054074127
"CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1
",2.1251,0.802387501583,2.1134706341699534
"Oc1cc2c(cc1C[NH+]1CCC3(CC1)OCCO3)OCO2
",0.0427,0.829021779545,4.3230032670339105
"N#Cc1ccccc1CSCCNC(=O)Nc1ccc(Cl)cc1
",4.26658,0.7371092949420001,2.0350041086381694
"CC[C@H](C)NC(=O)c1cc(Br)ccc1Br
",3.7399,0.8701057760609999,2.31177734356943
"CC[C@H](Cc1ccccc1)[NH2+]CCC(=O)N1CCN(C(C)=O)CC1
",0.6519,0.8115002094570001,3.322256689389014
"CCCc1n[nH]c2c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
",3.88718,0.851365147821,3.4361707285085767
"COc1ccc(-c2noc(C)c2C=O)cc1
",2.47112,0.740360692632,2.1678900138098705
"Cc1cnn(C[C@H]2CCCN2c2ncccc2C#N)c1
",2.1272,0.857663655248,3.0601777522524416
"Cc1ccnc2nc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)nn12
",2.5755,0.767467960776,2.553256587347212
"O=C(NCc1ccc(Cl)cc1Cl)c1cc2scnc2[nH]1
",3.8612,0.74320424905,2.53263239458172
"CSc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2
",4.5412,0.78084860663,1.941672372008464
"O=C(CCc1ccccc1Cl)N1CCC[C@H]1CN1CCOCC1
",2.5958,0.8260472346080001,2.5513778611147764
"COc1cc(OC)c(C2=CC[NH+](Cc3nc(-c4ccc(F)cc4)no3)CC2)c(OC)c1
",2.7737,0.622983514541,3.7289606206756014
"O=S(=O)(NCC[NH+]1CCOCC1)c1ccc2c(c1)OCCO2
",-1.3488,0.73826940231,3.5101711937252187
"Cc1cccc([C@H](O)CN[C@H](C)c2cccc([N+](=O)[O-])c2C)c1
",3.59584,0.615049203359,2.9416263454428164
"O=c1oc2cc(Br)ccc2n1Cc1ccc(F)cc1
",3.5444,0.706117185318,1.9654233024988752
"Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)[C@@H]3COCCN32)cc1C
",2.9853400000000003,0.741932755966,3.359736109374824
"Cc1cc(C(=O)NCC(=O)N2CCN(S(C)(=O)=O)CC2)nn1C
",-1.4378799999999998,0.7630702213689999,2.3263747605668854
"O=C(C[NH+]1CCN(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)CC1)Nc1ccccc1C(F)(F)F
",2.2701,0.528828565902,3.365960524327788
"COC(=O)[C@@H]1CN(C(=O)Nc2ccc(OC)cc2)C[C@H]1C
",1.968,0.8695712700749999,2.7551099200705345
"COc1ccc([C@H]([NH3+])c2ccncc2)cc1Br
",2.184,0.945919763309,3.2013792681445308
"CCC(C)(C)NC(=O)[C@H](C)[S@](=O)[C@@H](C)c1ccc(F)c(F)c1
",3.4678,0.8486737851010001,3.7133934666368087
"CC1(C)CCN(C(=O)Nc2ccc3c(c2)COC3)C1
",2.9806,0.83468363618,2.4674617640373366
"CN(C(=O)NCCC(F)(F)F)C1CCN(c2ccc(F)cc2)CC1
",3.3883,0.831147835205,2.3116985382557527
"CCC[C@@H](NC(=O)c1ccccc1)[C@H](C)C(=O)CC
",3.2003,0.806701671202,2.775262988520973
"Cc1c(NC(=O)c2cccc(C3OCCO3)c2)cccc1[N+](=O)[O-]
",3.20092,0.676988395221,2.224121491772824
"Cc1ccc(N[C@@H]2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)cc1C
",4.26494,0.681403644232,2.6391745858471776
"COc1ccc(NC(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
",3.2162,0.864542394991,2.4121857452230917
"N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",2.89848,0.60701404439,2.1891436646831224
"C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc(F)cc1
",3.6841,0.435058064474,2.8978323553404266
"CCCCN(Cc1ccccc1)C(=O)c1nc(-c2cnccn2)no1
",2.9691,0.652361470197,2.4052253141534603
"Cc1c(C(=O)N(C)CC(C)(C)C[NH3+])cccc1[N+](=O)[O-]
",1.24332,0.657219423409,2.9715675705393667
"CO[C@@H](CNC(=O)c1cccc(NC(=O)NC(C)C)c1)c1ccc(F)cc1
",3.4731,0.680080774849,2.5119582635266102
"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](C)C)[C@H]3c1cccc(OC(C)C)c1
",2.2785,0.6152304672410001,3.49969298963336
"Cc1ccc(NC(=O)NCc2ccncc2)cc1C(F)(F)F
",3.73052,0.881499966684,1.9948883004402247
"C[C@@H]1C=CC[C@@H]2CS(=O)(=O)C[C@@]21C
",1.6333,0.5617048697020001,4.542752705034356
"Cc1cc(CN2CCn3c(nnc3C(F)(F)F)C2)ccc1Br
",3.38362,0.791576983611,2.4962439120417383
"COc1ccc(CNn2c(C)ccc2C)c2ccccc12
",4.01044,0.753419615165,2.288342081970629
"COc1ccc(C)cc1Nc1ccc2cc(S(=O)(=O)N3CCCC3)ccc2n1
",4.07992,0.676313557181,2.130244275431893
"CO[C@@H](C)C(=O)c1cc(F)ccc1F
",2.1824,0.701016506615,2.530485943513783
"CCc1ccc(S(=O)(=O)N2CCc3sccc3[C@H]2C(=O)OC)s1
",2.8331,0.7701201152509999,3.1286022188931923
"CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2Cc1ccc(F)cc1
",4.8516,0.395077431157,3.4710181067259462
"Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O
",3.31342,0.551834444447,2.5727931030826223
"O=C(NCc1ccsc1)c1c(Cl)cccc1Cl
",3.9849,0.876222214353,1.9655569664559405
"CCOc1ccc(NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)n(C)c2=O)cc1
",1.5908,0.6845833021269999,2.0646837249400285
"CCCC(=O)NC[C@@H](C)[NH+]1CCC[C@H](C)C1
",0.606,0.72186855581,4.72564412767656
"COc1ccc(CCC(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1
",3.6981,0.631384406082,3.33204479596524
"Cn1cnnc1CSCc1cccc(F)c1
",2.3876,0.818077905444,2.391324729528934
"CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccc3F)CC2)c1
",1.5866,0.8355807092890001,2.058734093319499
"Cc1ccc(NC(=O)CC/C=C/c2ccccc2)cc1C(=O)NC(C)C
",4.56532,0.734746102894,2.0109281196006474
"Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1
",1.58662,0.653464633799,2.191570904427208
"Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O
",3.47362,0.690485849091,2.8151716733758043
"COc1cccc([C@H](O)CSc2ccccc2OC)c1
",3.5295,0.80684749258,2.3771986233958167
"C[C@@H](CNC(=O)N[C@H](C)c1ccncc1)[NH+]1CCc2ccccc2C1
",1.4715,0.7802651814980001,4.144566993399977
"O=C(c1cc(-c2cccs2)n[nH]1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1
",3.3654,0.6850136766060001,3.1519448416603764
"CCc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H](C)[NH+]1CCCCCC1
",0.639,0.871213193769,4.583088783005254
"Cn1cc(C[NH+]2CC[C@@H](c3cc[nH]n3)C2)c2ccccc21
",1.4738,0.756945495275,4.703114985527881
"O=C(NCc1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1
",2.926,0.835699443056,1.6732811735639288
"Cc1nc(CCCNc2ccc(S(C)(=O)=O)cc2C)cs1
",3.20814,0.816488536788,2.2105948140661216
"CC(C)[C@@H](C)SCN1C(=O)c2ccccc2C1=O
",3.0178,0.775176427964,2.924879564415198
"CO[C@H]1CCC[NH+](Cc2ccc(C)cc2C)C1
",1.49714,0.84462889979,4.323644088375474
"CCN(CC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cccc3ccccc23)cc1
",4.3613,0.602739430858,2.4018500437226344
"Cc1nc([C@@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)no1
",2.57082,0.8467012546610001,3.111732631580062
"CC(C)NC(=O)C(=O)N1CCN([C@H](C)C(=O)NCc2ccccc2F)CC1
",0.4992,0.746156816049,2.6130500306783784
"OCc1cc(CC2(NCc3ccc(F)cc3)COC2)no1
",1.4073,0.851113554464,2.7166059281244777
"CC1(C)CCN(S(=O)(=O)c2ccc(CCl)o2)C1
",2.439,0.797388173039,2.8092625684626302
"CC(=O)NC1CCN(C(=O)[C@@H](C)[NH+]2CCCCCC2)CC1
",-0.0391,0.790497741147,3.9029114892654784
"CN(C)C(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCC(C(=O)[O-])CC1
",-0.3545,0.6914245203280001,3.644835863721673
"CCOC(=O)c1cn[nH]c1Cc1ccc(Br)cc1
",2.9397,0.87553331224,2.2604769644534546
"CCCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
",3.7444,0.622606059339,1.9941535342655945
"C[C@@H](NC[C@H](O)c1ccncc1)c1ccccc1Cl
",3.1192,0.870443123325,2.7423193987773837
"Cc1ccc(C)c(C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)c1
",5.12504,0.424155797709,2.6497895590731697
"O=C(C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
",3.3191,0.353478376781,2.935784493354648
"CC(C)Oc1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",4.7191,0.672499797241,2.611180512047321
"O=C1[NH+]=c2ccc(C(=O)CN3CCO[C@@H](c4ccccc4)C3)cc2=[NH+]1
",-2.5232,0.637953526667,3.9641825473488983
"O=C(Nc1cccc(OC(F)F)c1)c1coc(-c2ccccc2)n1
",4.1953,0.731468420974,2.049741165194032
"CC(C)C1CCC(O)([C@H]2CCO[C@@]3(CCOC3)C2)CC1
",3.1494,0.833736713643,4.41159485462709
"Cn1c(N2CCC[C@H](C(=O)NCCN3CCN(c4ccccc4F)CC3)C2)cc(=O)n(C)c1=O
",0.3779,0.669145510371,2.9568807979577603
"COc1cc(OC)c(NC[C@@H](C)C#N)cc1Cl
",2.92878,0.870074093151,2.7086756728268053
"Cc1ccn2cc(-c3ccc4c(c3)NC(=O)CO4)[nH+]c2c1
",2.05972,0.7448175191349999,3.5623442509491934
"CC(C)[C@@H]1C[C@@H](NC(=O)CCN2C(=O)COc3ccccc32)CCO1
",2.1219,0.890113879614,3.1730511966660555
"COc1ccc(-c2noc(CCC(=O)Nc3ccc(F)cc3Cl)n2)cc1
",4.109,0.674725854605,1.9655114021455715
"CC1=NN(c2ccc(C(=O)Nc3ccc4c(c3)CCCN4C)cc2)CC1
",3.9073,0.884579107149,2.390751335617507
"Cc1nc(CN2C[C@H](C)[NH2+]C[C@@H]2C2CCCCC2)sc1C
",2.47634,0.929576204622,4.21040228081324
"O=C([O-])Cn1c(=O)c2c3c(sc2n(Cc2ccc(Cl)cc2Cl)c1=O)CCCC3
",2.2085,0.627273874406,2.8297785505798227
"O=C1Nc2ccc(F)cc2/C1=C/C(=O)c1ccccc1F
",3.1832,0.6702456436249999,2.2440960324269543
"CCc1c(Cl)ncnc1N(CC(C)C)C(CC)CC
",4.3434,0.667843622439,2.8531276765561917
"COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(F)cc1
",2.3369,0.8971665408830001,1.7740716205580649
"CCCn1c(C)nn(CN2CC[C@@H](N3CC[NH+](CC)CC3)C2)c1=S
",0.38471,0.766666076037,4.278667549117523
"C[C@H]1C[C@@H]1NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",2.605,0.928183561924,2.822809280947334
"C[C@H](NC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)[C@@H](O)c1ccc(Cl)cc1
",2.3441,0.6586196823120001,3.97584438565071
"Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCC#N)C2=O)cc1
",4.7752,0.515414576376,2.3901000059489927
"CCc1ccc(NC(=O)Cc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)cc1
",4.6805,0.618917752364,2.14462920723551
"Fc1ccc(NCc2ncc(-c3ccccc3)o2)c(F)c1F
",4.371,0.696556684949,2.171316763780164
"C[C@@H](Sc1nnnn1C[C@H]1CCCO1)c1nc(C(C)(C)C)no1
",2.3859,0.767782083708,3.5163729895679237
"CC(C)NC(=O)Nc1ccc(C(C)C)cc1
",3.3399,0.7907494094320001,1.6122279028975282
"Cc1nscc1C(=O)NC1CC1
",1.34372,0.7578752707549999,2.5515555474218243
"O=C(Nc1cc[nH]n1)c1cccc(S(=O)(=O)Cc2ccccc2)c1
",2.6359,0.7435754513259999,2.361632803990018
"NC(=O)c1cccc(NC(=O)c2cccs2)c1
",2.0993,0.873578354554,1.698603120302094
"CCCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1
",3.1152,0.812992694192,3.2173089518324547
"COC(=O)[C@@]1([NH3+])CCC[C@@H](n2nc(C)c(C)c2C)C1
",1.07716,0.824958313455,4.097559821100159
"CC(C)(CNC(=O)NCC(=O)N1CCN(c2ccccc2)CC1)c1ccncc1
",2.0072,0.788375331919,2.2842145044684
"CC(C)C[NH+](C)[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1C#N
",2.63318,0.892721815835,4.460639372823726
"Cc1ccc(NC(=O)C(=O)NCC(O)(c2cccs2)c2cccs2)cc1C
",3.41724,0.562746708764,2.6807269739837722
"CCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)COC3)[NH+](C)C)cc1
",1.2197,0.666065099397,3.533550537685234
"C[C@H](O)CCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
",1.9725,0.637256126761,2.699378783674645
"O=C(C[NH+]1CCC(NC(=O)CSc2ccc(F)cc2)CC1)Nc1ccccc1
",1.72,0.623108987023,3.035144296799416
"Cn1ncnc1CCNC(=O)Nc1cccc(OCC(F)(F)F)c1
",2.1204,0.8450563372550001,2.366961162198974
"CC[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)cc1
",2.0902,0.871033962738,2.7104078772998084
"C=CC[NH2+]CC(=O)N(C)[C@@H]1CCC[NH+](C)C1
",-2.1287,0.434053178954,5.923978254610522
"Cc1ccc(C(=O)O/N=C(\N)c2cccnc2)cc1
",1.86732,0.395374735588,2.0122284307040044
"CCn1nnnc1-c1cccc(NC(=O)CCCn2ccnn2)c1
",1.3704,0.710654933615,2.4711802765174915
"Cc1c(Cl)cccc1NC(=O)CS[C@@H]1N=NC(=O)[C@H]2C=C(c3ccc(F)cc3)NN12
",3.96512,0.7019117262190001,3.777136041535552
"Cc1cn2cc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)ccc2n1
",4.09862,0.552283801194,2.5457160204223244
"C[C@@H]1[NH2+]CCC[C@H]1OCC(=O)NC(N)=O
",-1.6878,0.556869689516,4.507226338284425
"C[C@@H](C(=O)NC1CC1)N1CC[NH+](C2CCC(C)(c3ccccc3)CC2)CC1
",1.7545,0.8348278674330001,3.9609854763138235
"Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)CSCC(F)(F)F
",4.21362,0.791956911014,2.3136196171768315
"COC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1ccccc1Cl
",3.09029,0.556512729257,3.0528722385457403
"Cc1nnc(S[C@H]2CCOC3(CCC3)C2)n1CC[NH3+]
",1.02222,0.908157762992,4.588821752029903
"COc1ccc([C@@H](O)[C@H](C)NC(=O)Nc2cc(OC)ccc2Cl)cc1
",3.6008,0.712864639023,2.690067956758382
"CO[C@@H](C)C(=O)c1cccc2cnccc12
",2.4524,0.737780080545,2.5921592385753844
"CCc1ccc(N2C[C@H](c3nnc(NC(=O)Cc4ccc(F)cc4)s3)CC2=O)cc1
",3.9413,0.62834550853,2.7095899838006616
"C[NH+](C)[C@H]1CC[C@H](NC(=O)[C@@H]2Cc3cccc(F)c3O2)C1
",0.311,0.861740975914,4.36036188743386
"C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1ccc(S(N)(=O)=O)cc1
",2.2133,0.72626744755,2.8544739665176824
"O=C(NO[C@@H]1CCCCO1)c1ccccc1C(=O)c1ccccc1
",3.1056,0.668917737419,2.5649800507335527
"Cc1ccc(C[NH+]2CCCC[C@H]2c2cn[nH]c2)cc1F
",2.16732,0.8861988814499999,4.505720821820255
"CCC(CC)NC(=O)C(=O)Nc1ccc(Oc2ccc(C)c(C)c2)nc1
",3.73404,0.751625860224,2.2520410279252
"O=C(CCC1CCN(C(=O)CO)CC1)N[C@@H]1CC[NH+](Cc2ccccc2)C1
",-0.0289,0.64602143251,3.940019296775306
"CC(=O)Nc1nc2cc(NC(=O)Nc3ccc(C)cc3)ccc2s1
",4.20712,0.641289175222,1.9151445686959008
"COc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)Nc2c(C)cc(C)cc23)c(OC)c1
",4.19804,0.6266997142549999,3.557667884234654
"C[C@@H](CNC(=O)NCC[S@](C)=O)C[NH+]1CCCCC1
",-0.631,0.609298247534,4.831432509565966
"CC1(C)C(NS(=O)(=O)c2cc(C[NH3+])ccc2Cl)C1(C)C
",1.7948,0.8945708664190001,3.226642492224016
"Cn1cnnc1SCc1ccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1
",2.5924,0.327655865096,2.3267562608549035
"CCNC(=O)/C=C/c1cc(OC)ccc1OC
",1.8531,0.7974635210619999,1.9247310662922743
"C[NH+](CC[C@H]([NH3+])c1ccccc1)C1CCCC1
",0.8170000000000001,0.7680585029320001,4.664086278328378
"O=C(CCC1OCCCO1)c1c(F)cccc1F
",2.6907,0.7735410564499999,2.4153013988425944
"O=[N+]([O-])c1cc(Cl)ccc1OC1CC[NH2+]CC1
",1.3528,0.663658156943,3.42068100491748
"Cn1cc(I)c(=O)n(CC(=O)NC[C@H]2CCCO2)c1=O
",-0.5532,0.724728348435,3.0217402649121947
"COc1ncccc1CNC(=O)NCCc1cc(C)cc(C)c1
",2.74894,0.857134518073,2.081666873565549
"COc1ccc([C@H]2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1
",2.1525,0.743843875336,2.7750613612604127
"CC(C)CSCCC[NH+](C)[C@@H]1CCSC1
",1.7859,0.690058390576,4.996161449514658
"CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1
",5.1547,0.32982896703000003,2.146337789058803
"Cc1csc(C[C@@]2(C[NH2+]C(C)(C)C)C[C@H]3CC[C@@H]2C3)n1
",3.16232,0.894916566735,5.356827465743095
"O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1
",3.7159,0.549188833708,2.6588131410744933
"N#Cc1csc(C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)c1
",3.61998,0.898343068032,3.3788200944909037
"Cc1cc(OCc2csc(CCc3ccccc3)n2)nnc1C
",3.91414,0.666235769331,2.376670197772915
"COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C
",4.7164199999999985,0.8080510139560001,2.228365920816268
"Cn1nc2n(c1=O)CCN(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)C2
",-0.0717,0.790356750258,2.4547759618380223
"O=C(/C=C/c1ccco1)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1
",2.9757,0.613043399856,3.1714338229479804
"Cc1c(OCC(=O)OCc2ccccc2)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O
",4.46212,0.392384456819,2.479852103090428
"COc1ccc(NCc2ccccn2)cc1OCC(F)(F)F
",3.6434,0.8608999494509999,2.050124349742589
"C[NH2+][C@H](Cc1ccc(C)cn1)c1occc1C
",1.7684400000000002,0.877457547722,3.9051100373753
"c1cn(Cc2ccc(C[NH2+]Cc3ccc(N4CCCCC4)cc3)cc2)cn1
",3.1853,0.691540229367,2.8441362182482792
"CCNC(=O)C[NH2+]Cc1csc(C(C)(C)C)n1
",0.6401,0.826873228838,3.69756858852952
"Cc1nc(N2CCN([C@H](C)c3cccnc3)CC2)nc(C)c1CC(C)C
",3.5701400000000003,0.802139554061,2.8854301367792257
"COc1ccc(C(=O)O[C@H](C)/C(O)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
",3.32652,0.375905757714,2.9465431833609776
"C[C@H]1[NH2+]CC[C@H]1CNCc1cc(Br)cs1
",1.5719999999999998,0.8734986693529999,4.5722537827628065
"C[C@H]([NH2+][C@H](C)Cc1ccccc1Br)C1CC[NH+](C)CC1
",1.2567,0.814161108681,5.084499345882398
"O=S(=O)(N1CCCCC1)N1CCC[C@H]1[C@@H]1CCCC[C@@H]1O
",1.7326,0.869048224293,3.367495146886272
"C[C@H]1CCCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1
",3.8018,0.783444108208,2.8057312301729236
"CC[C@H]1CCCCN1C(=O)c1ccc(C)c([N+](=O)[O-])c1
",3.30792,0.617123101026,2.4298725726045016
"C[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccncc1
",1.0495,0.8762807618289999,2.8316732469813
"Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1
",4.65742,0.434648279539,2.347469740798333
"Cc1noc(C)c1CSc1ccccc1C(=O)NCc1ccccc1Cl
",5.16714,0.57097085256,2.1192991360333053
"O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2)N1Cc1ccco1
",4.7848,0.481446972064,2.7108969403683467
"CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1
",2.9032,0.807260954735,2.5830314942958417
"CC[C@H](CCO)C[NH2+]Cc1ccnn1C
",-0.1079,0.683024430512,4.326138387525473
"CCOC(=O)N[C@@H](C(=O)N[C@@H]1C=C(C(F)(F)F)C=NC1=O)C(C)C
",1.3416,0.791338324462,3.816493002832628
"C[C@@H](C(=O)N[C@H](C)Cc1ccccc1F)n1nnc(-c2ccccc2)n1
",2.7876,0.7350694290950001,2.9300901041066862
"CC(C)(C)c1cnc(CN[C@@H](c2ccccc2)c2ccccn2)o1
",4.2463,0.7323898859899999,2.8464984167153973
"CC(C)CNC(=O)CNC(=O)Nc1cccc2cccnc12
",2.1285,0.7936666104600001,1.9992933323728612
"C[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)NC1=O
",2.3977,0.853300990563,2.926276901321705
"O=C(CN1CCCSc2ccccc21)NCc1ccco1
",2.8982,0.935298665945,2.261202429365172
"CCCCCN(C(=O)c1cccc(OC)c1F)C(C)C
",3.8751,0.686991628148,2.077510667186308
"O=C([O-])c1cnc([C@H]2CSCCS2)[nH]c1=O
",-0.3455,0.807500722006,4.182845392421536
"C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1cnn(C)c1
",2.6025,0.937857012711,2.4601496922377795
"O=C(OCCF)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(F)cc1F
",3.2224,0.8309887111550001,2.9904033372010588
"CCN(CCO)c1ccc(C=O)c(C)c1
",1.62612,0.7523004281800001,2.2992014114868433
"O=C(NCc1ccccn1)C(=O)Nc1ccc2oc(C3CC3)nc2c1
",2.3551,0.7135815981020001,2.2693781592535647
"COc1cccc2c1N(C(=O)Cn1c(-c3ccc(F)cc3)c(C)sc1=O)CCC2
",4.01232,0.627475493344,2.5443546025718824
"O=C(Cc1ccsc1)N1CCC[C@@H](c2ccnc3nc(C(F)(F)F)nn23)C1
",3.1533,0.6740983737549999,3.3129585032868505
"CSc1ccc(C[NH+](C)CC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1
",-0.0259,0.6926857891789999,4.101085548739522
"CCCCCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
",3.6295,0.5313907559359999,2.184337820712427
"CC[C@@H](C)N(CC)c1cc(C(=O)[O-])c2ccccc2[nH+]1
",1.6422,0.838166027086,4.308496069107998
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1ccc2c(c1)nc(C)n2C
",2.73342,0.6834078907619999,2.986267918535736
"O=Cc1c(N2CCN(c3ccccc3F)CC2)nc2ccccn2c1=O
",1.9727,0.6784632351019999,2.306612874079047
"CNS(=O)(=O)c1ccc(NCc2cc(C#N)cs2)cc1
",2.13998,0.889586482968,2.314245190995834
"CCCN1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c23)C1
",4.0479,0.335080702039,2.8194488579130166
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)NCCOC
",1.7717,0.69952577034,3.969691284458257
"CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1
",1.2567,0.81485996189,2.6703131004167275
"C[C@@]1(C(N)=O)Sc2ccccc2NC1=O
",0.9748,0.705467246109,3.0485461334380966
"COCC[C@H](C[NH2+]C(C)(C)C)c1ccc(C)cc1
",2.47702,0.8237700839100001,3.497827759077679
"C[C@H](NC(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1)C1CC1
",3.7864,0.8086887965520001,2.899380368838776
"Cc1nn(C)c(C)c1[C@H](C)[NH2+]CC1(CC(C)C)CC1
",2.4876400000000003,0.840590315915,4.1381575529054135
"O=C(Cn1nc(-c2cccs2)ccc1=O)N1CCN(c2cccc[nH+]2)CC1
",1.1347,0.6869589607009999,3.170049428245033
"Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc2c1N(C)S(=O)(=O)c1ccccc1-2
",4.67892,0.55321195543,2.500277699152964
"C[NH+]1CCC(NC(=O)c2ccc(NC(=O)c3ccco3)s2)CC1
",1.0003,0.7917716992300001,3.436482430316492
"C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCCO1
",3.383,0.92339049066,2.872924215370027
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)c1ccc(F)cn1
",1.1499,0.8800154745540001,4.331198585581804
"O=C(C[C@@H](O)c1ccccc1)N1Cc2ccccc2-c2ccccc2C1
",4.3195,0.73735020237,2.5006422769822088
"C[C@@H]1CN(C[C@H](O)Cc2ccccc2)C(C)(C)CO1
",2.0893,0.906403368325,3.272180550204573
"C=CCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
",2.04138,0.866684451504,2.4249701742937475
"COc1cc(CC(=O)N[C@H]2CCC[NH+](C3CCCCCC3)C2)cc(OC)c1OC
",2.1412,0.6851016418829999,3.939511589316568
"Cc1ccc(-c2nc(CC(=O)NC[C@@H]3CCCN(c4ncccn4)C3)cs2)o1
",3.07682,0.679832157126,2.9769714035745167
"OCCOc1cccc(C[NH+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1
",1.9716,0.602355671319,3.963627699142169
"CN1C(=O)C[C@@H](C(=O)[O-])C12CC[NH+](CCSc1ccccc1)CC2
",-0.5756,0.753529207537,4.979680801032355
"CC(C)Oc1ccc(CNC(=O)C(=O)Nc2cc(F)cc(F)c2)cn1
",2.4019,0.812809098979,2.240927490357244
"O=C(NC1CC1)c1cccc(NCc2cc(Cl)cs2)c1
",3.9058,0.850160968142,2.174777333852976
"COc1cc(F)cc(C[NH2+]Cc2csc(Br)c2)c1
",2.9219,0.887896656702,3.4030127110597874
"O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H](O)c1ccccc1
",3.2573,0.896114923334,2.2955252931754733
"CCC(C)(C)NC(=O)CSCc1cccc(C(N)=O)c1
",2.3235,0.811467847631,2.172295282570925
"CCOC(=O)c1nc2cc(F)c(N3CC[NH+](C)CC3)cc2nc1C
",0.58872,0.8491029070999999,3.4960344113378934
"Cc1c(CNc2c(Cl)cccc2Cl)cnn1C
",3.64742,0.897834958823,2.1844024247210783
"CC(=O)Nc1ccc(Cl)c(NC(=O)c2cccs2)c1
",3.6122,0.885142644798,1.7813696982414982
"O=C(Nc1ccccc1I)N[C@@H]1CCS(=O)(=O)C1
",1.5998,0.77264267081,2.6833634199881966
"O=C(OC1CCCC1)c1ccc(-n2cncn2)cc1
",2.3667,0.792593636876,2.058660481986056
"CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1
",2.7549,0.764847995015,1.8263459261619648
"CC[NH+]1CC[C@H](CNCc2cc(C(=O)[O-])cs2)C1
",-0.8741,0.738520001813,5.081152547911447
"Cc1ccc(NNC(=O)N[C@H]2CCCC[C@@H]2OC2CCCC2)nc1
",3.28652,0.711063423842,3.2986855303051548
"Cc1cc(C)n(-c2cccc(NC(=O)c3c[nH]c4nccc(Cl)c34)c2)n1
",4.27114,0.545675229782,2.4426161838503546
"C[NH+](C)Cc1nc(C(=O)Nc2cnc3n2CCCC3)cs1
",0.5727,0.884639330884,3.588675928124476
"Cc1ccc(O[C@@H](C)C(=O)NCCCN2CCOCC2)cc1C
",1.90924,0.7845834624500001,2.4083242640115348
"C#CCOc1ccccc1C[NH2+][C@@H](C)c1ccccc1
",2.5232,0.797617427682,3.38972576286252
"COC(=O)Cn1/c(=N\C(=O)Cc2ccc(F)cc2)sc2c(OC)ccc(OC)c21
",2.7021,0.5728085180070001,2.458758938615244
"CCOCCCN1C(=O)/C(=C\c2c(Cl)cccc2Cl)NC1=S
",3.4776,0.4692699577660001,2.5214302928740193
"C[C@H]([NH2+]C1CC[NH+](C)CC1)c1ccccc1
",-0.0119,0.735541222,4.892716094762672
"CC(C)(C)C(=O)NNC(=O)CSc1nnc(C(C)(C)C)n1-c1ccccc1
",2.8504,0.615471769924,2.449413422322742
"COC(=O)C1(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)CCSCC1
",2.9985,0.836605587157,3.3047164215205846
"Cc1cc(C)n(-c2ccc(C(=O)NCc3nnc4n3CCCC4)cc2)n1
",2.34694,0.7842135293960001,2.29152425869443
"CCNC(=O)CNC(=O)/C=C/c1ccco1
",0.5451,0.728304154622,2.1978930907329466
"Oc1ccccc1/C=N/c1ccc(/N=C/c2ccccc2O)cc1
",4.599,0.6603474967149999,2.3636649276125823
"Oc1ccc(C2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)cc1
",2.5404,0.768542836333,3.235071194596601
"CC(C)(C)OC(=O)N1CCC[C@]2(CC1)C[C@H]2C[NH3+]
",1.6556,0.7808234871140001,4.262054676915579
"COC1=CC(=O)c2cc3ccc(OC)c(N)c3nc2C1=O
",1.7349,0.850837073757,2.6577682888671834
"O=C(NCc1nnnn1-c1ccccc1)c1cc(=O)c2ccccc2o1
",1.6987,0.607399280706,2.176270987439368
"O=C(/C=C1\Nc2ccccc2N=C1c1ccccc1)c1ccccc1
",4.9997,0.5212530551519999,2.2499323172577235
"CC[NH+](CC)[C@H](C)CNc1nc(-c2ccncc2)nc2c1CCC2
",1.7524,0.819983934996,3.8209867110297786
"COC(=O)CN(Cc1ccc(F)c(F)c1)C1CCN(C(N)=O)CC1
",1.4829,0.8314642844619999,2.335421615178829
"COC(=O)c1cc(NC(=O)c2ccc(C)c(C)c2)ccc1N1CCOCC1
",3.1789400000000003,0.82768588746,1.949103492202393
"CC(C)(C)OC(=O)N1CCC[C@@H](CCOCc2cnc(Cl)nc2Cl)C1
",4.3372,0.407496372429,3.0624954442197474
"CCOc1nc(N)n(-c2cccc(F)c2)n1
",1.3873,0.860716137897,2.305373090732948
"O=C1O[C@@]2(O)c3ccccc3C(=O)N2c2ccccc21
",1.62,0.7428241209630001,3.0468666395901485
"C[C@H]1CN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc21
",1.8962,0.890438159801,2.598890639547724
"CC(C)[NH2+]Cc1sc(N2CCCCC2)nc1C(C)C
",2.7286,0.8960391216670001,3.376668682276332
"O=C(NC[C@H]1C[C@]12CCc1ccccc12)c1ccc([N+](=O)[O-])cc1F
",3.3678,0.671946216133,3.6362504756027487
"O=C(COC(=O)c1cc(F)cc(F)c1)NC[C@@H]1CCCO1
",1.4168,0.843799272758,2.5009766783137195
"Nc1ccc(C(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)cc1Cl
",-0.0505,0.780795716109,3.4344090012270545
"CNC(=O)c1ccc(CN(C)C(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
",4.1455,0.6996906887180001,2.2576323523549693
"COc1nc(C(F)(F)F)ccc1C(=O)[O-]
",0.4725,0.741349377045,2.8739733554903064
"CCOC(=O)N1CCN(C2=NC(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)N2)CC1
",0.7768,0.613070279236,3.3199623881011835
"COC[C@@H]([NH2+][C@@H]1CC[C@H]([NH3+])C1)C(C)C
",-0.6162,0.639310764873,5.787666079757576
"Cc1ccc(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1
",5.09972,0.490512439818,2.530493491557108
"Cc1cc([C@H]2CCCN([C@H](C(=O)NC(C)C)c3ccccc3)C2)n[nH]1
",3.16342,0.866421773204,3.2223825076086334
"CCOCCCC(=O)N[C@@H](C)CO
",0.3001,0.579431254566,2.4610804033457665
"O=C(c1cc(-c2ccccc2O)n[nH]1)N1CCC[C@@](CC2CC2)(C(=O)[O-])C1
",1.5547,0.839842436487,3.4203116238504983
"CN(CC#N)[C@@H]1CCCN(Cc2ccccc2)C1=O
",1.63298,0.776835126031,2.7616186811105425
"C[C@H]1CN(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)CCO1
",1.6293,0.90355255035,2.9948748965577128
"Cc1ccc([C@@H](C)N2CC(=O)CC2=O)cc1F
",1.99652,0.738885835148,2.947347244733159
"COc1ccc(C)cc1C[S@](=O)[C@H](C)C(=O)Nc1cc(C)ccc1OC
",3.59654,0.782979082986,2.957009514958491
"Cn1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC3)cc1=O
",2.08,0.8828744480249999,2.3966989284843354
"Cc1ncsc1C(=O)NCCNC(=O)c1cccnc1
",1.00632,0.816165901163,2.1780226779825327
"O[C@H](COCc1ccc2c(c1)OCO2)C[NH+]1CCC[C@H]2CCC[C@@H]21
",1.1402,0.829648158617,4.551186287783553
"CC[C@@H](Nc1ncnc2sc(C)cc12)c1noc(C)n1
",3.25434,0.78119833329,3.3436965991043186
"CCn1c(SCc2ncoc2C(C)C)nnc1-c1ccc(C)cc1
",4.67712,0.581954219018,2.6129255641710127
"COC(=O)/C=C/N(C)C[C@H]1C[C@H]1C
",1.2609,0.490872791605,3.778015785955509
"CC[NH+](CC)[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CN2C)c1ccco1
",1.0637,0.6893557428020001,3.873175591461833
"CCOc1ccc(OCC)c(NC(=O)Cc2csc(C)n2)c1
",3.43012,0.83129187509,1.993020131380305
"O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccc([N+](=O)[O-])s1
",3.4265,0.555111197861,2.4311796768199887
"Cc1ccc(C)c(C[C@@H](O)[C@H]2CN(C)CCO2)c1
",1.53744,0.8899676036830001,3.2462390094499103
"COc1cccc([C@H](C)CC(=O)Nc2cccc(C)c2C)c1
",4.44434,0.8472694496009999,2.2418635025071243
"CC[C@H](Cc1cccnc1OC)[C@@H](C)O
",2.0397,0.8103610545890001,3.1130435990724177
"C[C@@H](CS(C)(=O)=O)N(C(=O)c1cc(C#N)cs1)C1CC1
",1.6574799999999998,0.8349415146979999,3.469029316238226
"C=CCN(Cc1cccc(C#N)c1)CN1C(=O)c2ccccc2C1=O
",2.79998,0.599200145093,2.3534113661874763
"Cc1cccc(OC[C@H](C)NC(=O)NCc2cn3c([nH+]2)CCCC3)c1
",2.21362,0.8465411555619999,3.719258153249847
"CC[NH2+][C@H]1[C@@H]([S@@](=O)C(C)C)CCC1(C)C
",1.284,0.7872474148190001,5.297502574252102
"O=C(Nc1ccc2c3c(cccc13)CC2)c1c(F)cccc1Cl
",4.9832,0.6771213140469999,2.0800565561906184
"CCC[NH2+][C@H]1[C@@H](S(=O)(=O)[C@@H](C)CC)CCC1(C)C
",1.7303,0.8092113039509999,5.0971155121841525
"COc1ccc(-n2ccnc2-c2nccn2[C@@H](C)c2ccco2)cc1
",3.9467,0.535565568751,3.0820952976123346
"COCC[NH+]1CCC[C@@H](CN(C)c2nc3c(s2)c(C)nn3C)C1
",0.71572,0.857545828007,4.700165888976207
"COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1
",3.9148,0.451694863683,2.3821831730096843
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCSc1ccc(Cl)cc1
",4.01962,0.6723133643989999,2.0343172467767694
"CC[C@H](C)C(=O)N(C)C1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2
",3.6134,0.7935536271539999,3.630246565215201
"CCOC(=O)C[C@H](C)CNC(=O)c1cc(C#N)cs1
",1.93888,0.812186997711,2.9883274582308594
"CNc1nc(C(=O)N2CCN(c3ccccc3OC)C[C@H]2C)cs1
",2.5443,0.920226026522,2.734267549117522
"CCCCNC(=O)NC[C@H](OC)c1ccc(F)cc1
",2.6125,0.7446127382619999,2.4707720434714524
"COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1
",2.74592,0.61957169135,2.57805195882546
"CC(C)[C@]1([C@@H]2CCOC3(CCC3)C2)CCC[NH2+]1
",2.0877,0.786265024069,5.320063505448678
"C[C@@H]1CN(C(=O)c2ccnn2C)C[C@@H](C)O1
",0.6695,0.715267914546,3.113382100764368
"O=C(C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1
",3.5095,0.542031235594,3.0554837036023983
"Cc1cc(=O)c(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)nn1-c1ccccc1
",1.29562,0.668655028716,3.3899526078252
"CN(CCC#N)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",3.08258,0.923460191909,2.4575474013969667
"C[NH2+]C[C@@H](C)C(=O)N1CC[NH+](CC(=O)[O-])CC1
",-4.7073,0.4761433927100001,5.761400421990683
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(c1cnn(C)c(=O)c1Br)CC2
",0.5772,0.859180516144,5.5490913934742405
"C/C(=C/C(=O)NCc1cc[nH]n1)c1ccccc1OC(F)F
",2.7308,0.802386682752,2.9102161611569795
"Cc1n[nH]c2cc(NC(=O)COc3ccccc3C=O)ccc12
",2.70132,0.706554224757,2.2301131995472616
"O=C(CCCc1ccccc1)N1CC(c2nc(-c3cccs3)no2)C1
",3.7468,0.657505247333,2.2207660939216356
"CC[C@@H](NC(=O)c1cccc2cc[nH]c12)c1nc(C(F)(F)F)cs1
",4.5243,0.69250840127,3.0953227865052444
"O=C(N/N=C\c1sc(=O)n(-c2ccccc2)c1Cl)c1ccccc1
",3.3163,0.564558369099,2.273175947802727
"CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2C2CCCC2)c(O)c1
",4.534,0.778638700176,2.7165176481419953
"NC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCc2ccc(Cl)cc2C1
",2.5043,0.880630382299,2.4891803092628493
"O=C1[C@@H](NCc2cccc(F)c2)CCCN1c1ccccc1F
",3.25,0.923777666352,2.4706917949421427
"CSCCOC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
",4.1736,0.599344473644,2.079750652472116
"CC(=O)Nc1cc(NC(=O)N[C@@H]2CCCC[C@H]2CO)ccc1F
",2.4567,0.6855253092720001,2.8475564622010587
"CCC(=O)N1CCC([NH+](CC)C[C@@H](O)c2ccc(C)cc2)CC1
",1.3342200000000002,0.840095756579,3.9730908372010583
"CCc1nnc(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)s1
",3.2614,0.89539747085,2.6409604844549768
"CC(=O)c1cnn(-c2cc(N3CCN(c4ccccc4)CC3)nc(C)n2)c1C
",2.8083400000000003,0.6483113497999999,2.335960044662663
"COc1ccc(F)cc1NC(=O)C(=O)N1CC[C@H](c2ccccc2)[C@@H]1C
",3.1774,0.8472509108249999,2.9886306788226022
"Cc1cc(Cl)cc2c1OCCC[C@@H]2[NH2+]C[C@H]1CCCN1S(C)(=O)=O
",1.84952,0.881351271763,4.187786688251686
"O[C@H](C[NH2+]CC[C@@H]1C=Nc2ccccc21)Cn1c2ccccc2c2ccccc21
",3.6086,0.458140425792,3.8969662652654464
"O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCC[C@H]1c1ccc[nH]1
",4.6129,0.700839426107,3.1073482779899715
"Cc1ccc(OCCC[C@H]2CCCO2)c(C(=O)[O-])n1
",1.09152,0.728704869208,3.1579084247002864
"Cc1cccc(C(=O)NCc2ccccc2CN2CCCC2=O)c1
",3.04742,0.909140993553,1.901187987936506
"COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@@H]3CC[C@](C)(C2=O)C3(C)C)cc1
",3.7957,0.319693119734,4.33065951589583
"CNC(=O)[C@@H](C)CN(C)Cc1sc(-c2ccccc2)nc1C
",2.93242,0.882838023397,2.8203172225575663
"COc1ccc(-c2cc(C(=O)N/N=C\c3c(F)cccc3Cl)[nH]n2)cc1
",3.6417,0.515867527254,2.2529332316674022
"N#Cc1c(F)cccc1NCCC(=O)Nc1ccc(Br)cc1
",3.90058,0.820107665377,1.986525838576336
"C[C@H](Cc1ccccc1F)C(=O)N1CSC[C@H]1C(=O)N1CCCC1
",2.5282,0.8364898249860001,3.1313509213846635
"COc1cccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccc(Cl)cc3)C2)c1
",4.1291,0.766337423186,2.941598406536865
"COc1ccc(CNC(=O)c2ccc(S(=O)(=O)c3cccc(Cl)c3)c([N+](=O)[O-])c2)cc1
",4.0196,0.40520324891,2.1079884978778893
"CC[C@@H](CC1CCCCC1)C(=O)Nc1cc(C(N)=O)ccc1OC
",3.7292,0.775227997147,2.544580651028779
"C[C@@H]([NH2+][C@H](CO)CC(C)(C)C)c1ccccc1[N+](=O)[O-]
",2.0163,0.621155788773,4.053784702506906
"Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)NCCn1cc[nH+]c1
",2.44692,0.8473575041329999,3.488862199590548
"COc1cccc(N2CC[C@H](CNC(=O)N[C@H](c3ccccc3)C(C)C)C2)c1
",4.218,0.7249621116539999,2.8202465896591185
"COc1nc(N2CC(C)(C)[C@@](C)(O)C2)ncc1F
",1.2215,0.871134636285,3.530894458449735
"C[C@H](CCCO)NC(=O)Cn1nc2ccccn2c1=O
",-0.2268,0.789421942115,2.7963900201569505
"C[C@@H](c1c(F)cccc1F)S(=O)(=O)Cc1cccc(F)c1
",3.7799,0.834770002239,2.7471596468171158
"C[C@H](c1ccncc1)[C@H](O)C1CCOCC1
",1.9726,0.852786086006,3.269633757802982
"O=C(Nc1ccc(-c2nnco2)cc1)c1cc(-c2ccccc2F)on1
",3.783,0.583779385497,2.281733133188357
"CC(C)(C)S(=O)(=O)N1CCCC[C@@H]1[C@@H]1CCCCC1=O
",2.7285,0.783864955648,3.3408734301314844
"N#Cc1cccc2c1N[C@@H](c1cc(Br)ccc1O)[C@H]1CC=C[C@H]21
",4.85288,0.67772542973,3.6697515092181465
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2cnc3ccc(F)cc3c2)C1
",3.4253,0.772797525626,2.9318940988445568
"COc1cccc(C(=O)N2CCc3cc(F)ccc3C2)c1F
",3.1719,0.840455486161,2.058679932869138
"C[C@H]1CC[C@@](CCOCCO)(C(=O)[O-])C1
",-0.0583,0.6490672416,3.919521272618383
"C[C@H]1CN(CCC[NH+]2C[C@@H](C)OCC2(C)C)C(C)(C)CO1
",0.958,0.849466285818,5.212797940408537
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1
",3.1217,0.739393895263,2.1718245919750085
"CC[C@@H](C#N)NC(=O)[C@@H](C)Sc1ccc(OC)cc1
",2.59418,0.810290972165,2.9086626926629866
"CCN(CC)c1ccc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc2c1
",3.8499,0.601216540277,2.17008201553832
"Cc1ccc([N+](=O)[O-])c(NCCOC[C@H]2CCCO2)c1
",2.51072,0.471090721673,2.6889144128695013
"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1ccc(C(=O)N(C)C)cc1
",3.4292,0.836022164647,2.8942241476406187
"Cc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)n1
",3.0240400000000003,0.408231832741,2.1746861363430856
"Cc1ccc(CCC2CCN(C(=O)CSc3nc4ncccn4n3)CC2)cc1
",3.39622,0.5869248103220001,2.4478717097658524
"CC(C)=CCC[C@H](C)[NH2+]Cc1ccco1
",2.4779,0.7144860172949999,4.093236189723276
"CCOCc1cc(CN[C@@H]2COc3ccccc3C2)ccc1OC
",3.325,0.8314461723630001,2.64955235842586
"O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)N1
",3.3475,0.609236423403,2.318784387700425
"CC[NH+](CC)[C@H]1CCN(C(=O)Nc2nc(C(C)C)nn2C)C1
",0.4694,0.847831619401,4.318786428106115
"CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",3.2333,0.628426691202,2.223248132928481
"CSc1ccc([N+](=O)[O-])c(C(=O)O[C@@H](C)[C@@H]2CCCO2)c1
",3.0410000000000004,0.35574230125,3.3276292834657597
"Cc1nc(N[C@H](C)C(=O)N2CCCC[C@@H]2C)ccc1I
",3.19602,0.7987692777169999,3.2509524977305495
"c1ccc2c(N3CC[NH2+]CC3)c[nH]c2c1
",0.5513,0.70935435499,3.473994657265456
"COC[C@H](NC(=O)NC[C@@]1(C)CCCC[C@@H]1O)c1ccc(F)c(F)c1
",2.8927,0.7280248026839999,3.5964165753397745
"CCS[C@H]1CCCC[C@H]1NC(=O)c1cn(C)nc1CC
",2.7766,0.903058979203,3.5352062140142664
"O=C(NCc1ccccc1CN1CCOCC1)c1cccnc1SC(F)F
",3.1585,0.7224808387109999,2.2983703405362452
"COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1
",2.19842,0.6153876980290001,3.487908201387897
"CS[C@H]1CCC[C@@H]1[NH+](C)Cc1csc(COc2ccccc2)n1
",3.0209,0.8232468325900001,4.267972550863068
"Cc1ccc([C@H](C[NH3+])SC2COC2)cc1
",1.41002,0.848057696339,3.6666131128001984
"C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc(Oc3ccccc3)cc2)C1=O
",4.875,0.326381813989,2.746278529272944
"CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CN1CCN(CCO)CC1
",1.6003,0.7581785210459999,3.281847116735628
"COc1ccc(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)cc1
",4.1165,0.6870274337890001,2.008841195849307
"CCN(CC)C(=O)CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C
",1.4151200000000002,0.527334185866,2.6291682695303287
"Cc1n[nH]c2cc(NC(=O)[C@H](C)[NH+]3CCSCC3)ccc12
",0.8300200000000001,0.7995442087610001,4.236726691351529
"CC(=O)Nc1cc2nc3c(nc2cc1C)c(=O)n(C)c(=O)n3C
",0.44722,0.671315348283,2.3740568945619245
"C[C@@H]1CCCN(C(=O)NC[C@H]2CCN(c3ccccc3)C2)CC1
",3.3445,0.911152995274,2.7006706951229877
"CCOc1ccc2c(c1)C=C(C(=O)NC[C@@H](C)N1CCOCC1)CO2
",1.6980000000000002,0.856293763511,2.9310177686344616
"Cc1ccc2cc(/C=N\NC(=O)C[NH+]3CCCCC3)c(Cl)nc2c1
",1.7155200000000002,0.507275319748,3.5601017003110886
"Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1
",2.7961400000000003,0.500786949218,2.393328528777221
"C[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C(C)(C)C)CC3)cc2N1
",3.9427,0.7847293856559999,3.976654743251325
"CC[NH2+][C@@H]1CCC[C@@H]1CCN(C)c1ccc(OC)cc1
",2.2735,0.829859501628,3.879212431481012
"CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccccc2F)c1C
",5.01602,0.501649798261,2.0550011991301265
"Cc1ccccc1NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",1.64582,0.904073280532,2.557139588408374
"CCc1[nH]ncc1C(=O)N(CC)CC(=O)NCc1ccc(F)cc1
",1.8897,0.817676037301,2.32473245955833
"O=C1[C@@H]2CCC[C@@H]2N1C[NH+]1CCC(COc2ccccc2)CC1
",1.3287,0.841183542856,4.125835039689745
"N#C[C@H]1CCC[C@H]1N[C@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",1.55288,0.81812899287,5.03989737812165
"C[C@@H](C1CC1)N(C)C(=O)Cn1cnnn1
",-0.07,0.716984474341,3.1649585161773093
"O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1cccc(Cl)c1
",4.1325,0.702389827377,2.1645910279252
"CCN1CCN(C(=O)c2cccc(OC)c2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O
",3.9204,0.560029007908,2.8256767478964253
"Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)c([N+](=O)[O-])c1
",3.56862,0.3754255703410001,2.169192751763255
"CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1
",3.09402,0.814321528778,2.50889270613785
"CC[C@H](C#N)[C@@](C)(O)c1ccc(C)c(C)c1
",3.06072,0.835351836918,3.452021861004128
"CC(C)c1ccc(NC(=O)C2=CN(C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)N=C23)cc1
",3.5498,0.7889546762690001,3.1862932466702967
"N/C(NC1CCCC1)=[NH+]\Cc1ccc(Cn2cncn2)cc1
",-0.2461,0.54306426372,3.0604859607370525
"CSc1nc2ccccc2n1CN(C)Cc1ccc2c(c1)OCO2
",3.5764,0.647244262335,2.3570088479460622
"COc1cccc(Cn2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c1
",4.3981,0.3721577343500001,2.4340143345444893
"O=[N+]([O-])c1ccc2sc(/C=C/c3ccc(O)c(Br)c3)nc2c1
",4.843,0.5005141803350001,2.515544945276087
"CCC(C)(C)c1ccc(S(=O)(=O)NCC[S@@](C)=O)cc1
",2.031,0.840766007655,2.896853989677995
"C[C@H]1CCC[NH+](CCNS(=O)(=O)c2ccc(F)cc2)C1
",0.4188,0.845700553211,4.082114455772509
"Cc1ccc(CN(C(=O)Nc2c[nH]nc2-c2ccccn2)C(C)C)s1
",4.28412,0.687672738468,2.8748926229588747
"CCc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)s1
",5.1588,0.511415895119,3.0489684914082247
"CC[NH2+][C@H](Cc1cc(CC)nn1C)[C@@H]1C[NH+](C)CCN1C
",-1.6944,0.697494367975,5.573977878981762
"COc1ccc(-c2nc(C)c(C(=O)NNC(=O)CO)s2)cc1OC
",0.88902,0.70084896697,2.2323411955984103
"COC(=O)[C@@H](CNC(=O)NC1CCCCC1)Cc1cccc2ccccc12
",3.8034,0.7390115292399999,2.599354476544363
"CCc1cccc(S(=O)(=O)N(CC)[C@H](C)c2cccnc2)c1
",3.4158,0.803176818818,2.6637353814478555
"CCOc1cc(C[NH+]2CCCC2)ccc1OC
",1.2726,0.841488271541,3.458373332233021
"C[C@H]1CN(c2ccc(N)c(OC(C)(C)C)n2)C[C@H](C)O1
",2.4547,0.9003302241910001,3.2698631737212267
"CCCSc1nnc(NC(=O)COc2ccccc2C)s1
",3.36612,0.613128051146,2.046733620432171
"CCOc1ccc(CN(C)C(=O)C[NH+]2CCCC[C@H]2C)cc1
",1.501,0.8724420254590001,3.878096211116216
"C[C@@H](CNC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1)Cn1cccn1
",1.022,0.7982547805169999,4.37552083955382
"COc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc3c(s2)CCCC3)cc1
",3.4564,0.774706768536,2.7584119452325133
"CC[C@@H](C)N(C(=O)CN1C(=O)NC2(CCCCC2)C1=O)[C@H]1CCS(=O)(=O)C1
",1.0553,0.705696065474,3.877729148439906
"CCn1nnnc1-c1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1
",2.4571,0.66473708924,2.19075008635639
"O=C(NCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1
",3.386,0.865869362252,1.7462128740790457
"Cc1cccc(-n2nnnc2SCc2ccccc2[N+](=O)[O-])c1
",3.17122,0.400457296594,2.143079633113695
"CC(C)c1cc(C(=O)N[C@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)cc2)nn1C
",2.8987,0.8869000413279999,3.468032050169759
"Cn1cc(C[NH+]2CCC[C@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1
",2.3954,0.86863787156,4.0736538526016695
"O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1
",4.2616,0.568140808649,2.4120746795360297
"O=C(C[NH+]1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1)NCc1ccccc1
",1.4488,0.622127322682,3.0068719650800766
"C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@@H]1c1cccc(OCC)c1
",4.5656,0.558807497976,3.0712574858739803
"CCC(=O)CCCc1nc(C)cs1
",2.75332,0.722228128169,2.338678211547288
"COc1cccc([C@H]2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3[C@H]3C=CC[C@H]32)c1
",5.7939,0.517832450344,3.320067636095695
"O=C(NCCc1c(F)cccc1Cl)C(=O)Nc1cccnc1Cl
",2.8249,0.649390942017,2.161934724896911
"COc1cnc(-c2ccccc2)nc1Cl
",2.8056,0.7257356269249999,1.8990279309684956
"CCNS(=O)(=O)[C@@H]1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)C1
",-0.0278,0.781995924861,4.242871283375614
"CCOc1ccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)[nH]c2c1
",4.0378,0.6672163017189999,2.2584663694850238
"Cc1nc(N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)csc2n1
",4.08132,0.283758765054,3.255888377969482
"CCOCCC[NH2+][C@@H](C)c1cc(F)cc(F)c1
",2.0158,0.733125451644,3.76844984915926
"Cc1ncsc1/C=C/c1nc2ccccc2s1
",4.23162,0.659523881883,2.6101404279944016
"CCN(Cc1ccc(OC)cc1)C(=O)[C@@H]1CCC(=O)O1
",1.7493,0.775177116283,2.6064850751020057
"N#C/C(=C/c1ccc(OC(F)F)cc1OC(F)F)c1nnc2n1CCCCC2
",4.27148,0.516626627631,2.9136815466100843
"COc1ccc(C[NH+](C)C[C@H]2CCCC(C)(C)[C@H]2O)cc1
",1.8971,0.87429614112,4.225147640254972
"Cc1cccc(N2C[C@@H](C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)CC2=O)c1C
",2.7633400000000004,0.763998258806,2.7592684792955016
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCCC1CCCCC1
",3.425,0.815168458193,2.3849008740790456
"C[NH+](CCO)C1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1
",1.6669,0.8211293311069999,3.919211999403693
"O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccccc1Cl
",4.0654,0.635303309872,2.643768741802141
"CCC(=O)N1CCc2cc(C(=O)Nc3ccc4c(c3)CCCN4C)ccc21
",3.6204,0.882882296874,2.2292630247750846
"CCc1c(C(=O)N2CCC[C@H](CC)C2)cnn1-c1ccc(OC)nn1
",2.4955,0.832917905927,2.968930038406944
"O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2cccnc2)C1
",2.874,0.831778670157,2.946753024585956
"CC(C)(C)C[C@@H]1CCC[NH+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1
",0.7559999999999999,0.7407099974250001,4.183368032418427
"O=C([O-])[C@H]1CCC[NH+]1Cc1ccccc1[N+](=O)[O-]
",-1.108,0.57058186416,4.665635932526833
"COc1ccc(/C=C(/C)C[NH+](C)[C@@H]2CCCc3c2cnn3C)cc1
",2.4243,0.914872982752,4.089240061656158
"CN(C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1)[C@H]1CCOC1
",2.2163,0.764730233451,3.687623781979228
"COC[C@H](O)C[NH2+][C@H](c1ccccc1Cl)C(C)C
",1.6078,0.799116032633,3.991145640533112
"O=C(/C=C/c1cccc(Br)c1)N(Cc1ccc(F)cc1)C1CC1
",4.7926,0.659011378921,2.0858420214945443
"C[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2F)o1
",2.7683,0.837298613528,2.9798169559874155
"CCOC(=O)c1cccc(N[C@@H](C)c2ccc(N3C(=O)NC[C@@H]3C)cc2)n1
",3.3495,0.749951327552,3.270722800356744
"CC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@H](c3ccc(F)cc3)C2)cc1C
",4.33062,0.784219147906,2.9561418529883237
"C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",1.4005,0.614296889057,2.8441784616950443
"Cc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
",2.88282,0.716004407803,3.1629913276255
"CC[NH+](CC(=O)NC(C)C)[C@H]1CCCC(=O)C1
",-0.0725,0.7290073494529999,4.559346513124637
"COCc1ccc(C(=O)NC(c2cccs2)c2cccs2)cc1
",4.4754,0.685603969747,2.1188610129279097
"O=C1CCCc2c1cnc1nc(SCc3ccc([N+](=O)[O-])cc3)nn21
",2.8438,0.399650237817,2.641957005407411
"CC(C)=CC(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1
",3.59024,0.810960490023,3.2557591945225632
"CS(=O)(=O)[C@H]1CC[C@H](OC(=O)c2sccc2SC(F)F)C1
",3.1853,0.590204666064,3.801694912392188
"CNC(=O)c1cccc(N[C@H](C)C(=O)N2CCOCC2)c1
",0.7054,0.8716521748989999,2.451064813906939
"CC[C@@H]1C[NH2+]CC[C@H]1c1ccc(COC)cc1
",1.9099,0.85096390163,3.9614702657695084
"CN(C1CC1)S(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
",2.5336,0.8650079343200001,2.0051227056661425
"Cc1cccc(N2C(=O)N[C@@H](CCC(=O)N3CCC(C)(C)C3)C2=O)c1
",2.45852,0.853489372193,2.974094775323426
"O=[N+]([O-])c1ccc(Cl)c(NCn2nnc3ccccc32)c1
",3.0625,0.584137335632,2.232177466586016
"Cc1ccc(C[NH2+][C@H](C)c2cccc(C#N)c2)cc1
",2.6913,0.887560557238,3.347039193931055
"COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1Sc2ccccc2NC1=O
",3.045,0.60857110529,2.6773584824062016
"CCN(Cc1cccc(F)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O
",3.9482,0.652416060494,2.785170349436161
"C/[NH+]=C(/NCCc1cc(C)cc(C)c1)NC[C@@H]1C[NH+](C)CCN1C
",-2.07976,0.392402615226,4.816067285266612
"CC(C)Oc1ccc2c(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc(=O)oc2c1
",5.03458,0.450600118753,2.518085616448598
"CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(Cl)cc3)ccc21
",3.7773,0.5035478971940001,2.6271231056500675
"Cc1[nH+]c(N2CCC[C@H](N3CCCC3=O)C2)ccc1I
",2.0049200000000003,0.733501590592,3.9773281780516863
"O=C(CCc1nc2ccccc2s1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",4.5047,0.392360498815,2.383343280857474
"CCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)cc1
",3.2904,0.684917473469,2.8667320332190838
"Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N(C)C)c(C(=O)[O-])c1
",1.36442,0.8880644142120001,2.5019599674515565
"CN(C(=O)[C@H]1C[C@H]1c1cccc(Br)c1)c1nccs1
",3.6721,0.833018694352,3.2530193987773828
"CCCNC(=O)CO/N=C1\CCOc2ccccc21
",1.716,0.828234838731,2.329702090377665
"CN1CCCc2cc(/C=C/C(=O)OCC(=O)N3CCCC3=O)ccc21
",1.7744,0.620736548272,2.4670161332513985
"C=CCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1
",3.0795,0.3835450797380001,2.423172205647848
"Cc1nn(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c(C)c1[N+](=O)[O-]
",2.71634,0.652756518921,2.6636432031648947
"COc1cccc(CNC(=O)c2ccc(C)cc2O)c1
",2.63922,0.8953423673450001,1.6598388723145143
"CCC[C@@H](C)N1C[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1=O
",1.798,0.870897291508,3.5109735907055626
"CCC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCCC1
",0.3584,0.6942389670899999,4.69773928387542
"CO[C@@H]1O[C@H](CO)[C@H]([NH+]=C(C)C)[C@H]1O
",-2.3591,0.476327989366,4.961035311030575
"CSCCOC(=O)[C@@H](C)Oc1cccc(Cl)c1
",3.0135,0.583787394171,2.519747721499685
"CCCC[C@@H](CC)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
",3.0099,0.545940315706,4.438837615644366
"O=C(NCc1ncc[nH]1)N1CCCCC1
",1.1052,0.7743221606659999,2.212398153768952
"C[NH+](CCO)[C@@H]1CCc2cc(N)ccc21
",-0.2369,0.619531361604,4.543949361602571
"CCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3)c2C)cc1
",5.20222,0.47752452505,2.1401091999693818
"CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cc1C
",0.32522,0.772393878052,3.364725385398886
"Cc1ccccc1C[C@H](C)NC(=O)Cn1ccnc1-c1cnccn1
",2.3959200000000003,0.750890993933,2.81894084555754
"COc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc4c(c32)CCCC4)c(OC)c1
",2.2964,0.6731713615170001,2.4947817250458844
"Cc1nn(-c2ccc(Cl)c(F)c2)cc1C(=O)[O-]
",1.33672,0.8204161633399999,2.705822769131526
"O=C(NCc1cccnc1)NCc1cnn(Cc2ccccc2)c1
",2.3258,0.732709892287,1.9968035515523148
"CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1c(=O)n(C)c2ccccc21
",2.0905,0.732103353748,2.087814577222637
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
",1.6758,0.470279128103,2.309222444737074
"COCCCOc1cccc([C@H]2Nc3ccccc3C(=O)N2C)c1
",3.2982,0.813352132788,2.672223500327437
"CCCCc1nnc(S[C@H](CC)C(N)=O)n1N
",0.6905,0.56244995631,3.0320315256696144
"NC(=O)NC1CC[NH+](Cc2cccc(OC3CCCC3)c2)CC1
",1.2236,0.773220391128,3.4716591759589086
"CC(C)C[NH2+][C@@H]1[C@H]2CCO[C@@H]2C12CCCC2
",1.5535,0.7803028611339999,5.369495146300387
"CON(C)C(=O)CCc1nc2cc(C(F)(F)F)ccc2s1
",3.2675,0.799218376053,2.5117189240758933
"CC(C)OCCCNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C
",2.6635,0.8262990054100001,2.878632545403063
"C[C@H]1CCCC[C@@H]1OCCNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N
",2.15978,0.60741228923,3.700110692905163
"CCOc1ccc(/C=C2/NC(=S)NC2=O)cc1OC
",1.4391,0.651021178485,2.30304052552742
"CC1(C)CN(CC(=O)N2CCCCCCC2)CCO1
",1.8899,0.7712782520270001,2.217592533268107
"O=C(/C=C/c1ccccc1)Nc1ncc(Cc2ccccc2)s1
",4.3858,0.678550699044,1.9681940716163664
"CCC1(C)CC[NH+]([C@@H]2CC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)CC1
",-1.1516,0.7086625295710001,6.042556869672657
"COc1ccc(OCC(=O)N[C@H](C)C(=O)[O-])cc1
",-0.6714,0.756447348062,2.5861150432221045
"Cc1cc(C)c(CNC(=O)c2cc(-c3ccccc3)no2)c(=O)[nH]1
",2.57674,0.7703873319329999,2.2816441162072127
"CS(=O)(=O)NC1CCN(C(=O)CCCSc2ccccc2)CC1
",2.0991,0.602533374846,2.154553027411703
"O=c1[nH]c(NCc2ccccc2)nc2ccccc12
",2.5352,0.750431590492,1.8999810863816613
"CC(C)COC1CCN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1
",4.0352,0.7831793907369999,2.3770541960507567
"COc1ccccc1OCC(=O)N1CCC(O)(C[NH+]2CCCC[C@H]2c2cccnc2)CC1
",1.6326,0.690447478266,3.9768680950847006
"COC(=O)c1c(NC(=S)N2CCC[C@@H](C)C2)sc(C)c1-c1ccccc1
",4.93882,0.570428729238,2.7265730240289616
"CCc1nn(C)cc1C(=O)N1CCCC[C@H]1CNC(=O)c1ccccc1
",2.4072,0.896714096521,2.7520200863705444
"CN1C[C@]2(CCCN(Cc3ccccc3C#N)C2)OC1=O
",1.97488,0.8378900932,3.4985351468862724
"Cc1nccn1-c1ccc([C@H](C)NCCc2ccccn2)cc1
",3.4690199999999995,0.7416330769320001,2.619199215879416
"COC[C@@H](O)CNc1c(C#N)cnc2c(C)cc(C)cc12
",2.14252,0.8828418380130001,2.9786228186724824
"CCOC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN(Cc2cccnc2)C4)cc1
",4.5091,0.372955253158,2.6196594141013385
"Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C
",1.99864,0.799004699313,1.8733948740790467
"O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2nc3ccc(F)cc3s2)CC1
",3.5182,0.6966797879019999,2.238555011829643
"Cc1ccc(OCC(=O)N/N=C/c2ccccc2Br)cc1
",3.28662,0.655260929095,1.872048235816786
"O=C(OCc1ccccn1)c1cn(-c2cccc(F)c2)c(=O)c2ccccc12
",3.8818,0.492264389964,2.1572861771412946
"Nc1ccc(C[NH+]2CCC[C@@H]2c2ccncc2)cc1F
",1.7229,0.8421184684280001,4.343166975666408
"CCc1cccc(C)c1[N-]S(=O)(=O)c1c[nH+]c(C)[nH]1
",2.40214,0.932602883788,4.368087109204992
"Cc1cccc2c(=O)n(CC(=O)[C@H](C#N)c3nc(C(C)C)cs3)cnc12
",3.1613,0.6821848688269999,3.1828325603830194
"Cc1ccc([C@@H](C)NC(=O)c2cc(C)no2)cc1
",2.78244,0.897421095928,2.362359727680504
"Cc1noc(NC(=O)c2cnn(-c3ccncc3)c2C)n1
",1.51944,0.789911913426,2.505701312739862
"Cc1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2F)no1
",2.86432,0.915806180019,2.8680040141620005
"[NH3+]C1(CCN2CCO[C@H]3CCCC[C@@H]32)CCC1
",1.1845,0.81323722132,4.047324896852712
"C[C@H]1CN(Cc2csc(=S)n2-c2c(F)cccc2F)C[C@@H](C)O1
",4.15569,0.739524899756,3.5051903564318283
"CCc1nn(CC)c(C[C@H](O)CCC(F)(F)F)c1Br
",3.4738,0.840211119473,3.2172277067515687
"Nc1ccc(Cl)c(SCc2ccccc2Cl)c1
",4.8679,0.6146819120120001,1.9471733126097863
"Cc1cc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)no1
",2.51762,0.822254980687,2.4266414713306776
"CC[S@@](=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1cnc2cc(C)nn2c1C
",3.07654,0.891125141426,4.098358435711304
"CC(=O)NCCc1ccc(C(=O)COc2ccc(F)cc2Br)s1
",3.59,0.705255429981,2.238307080666141
"C[C@@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2n1CC(=O)NCc1ccco1
",2.3019,0.639610256074,3.0869372082759234
"COC(=O)Cc1ccc(OS(=O)(=O)c2ccc(Cl)s2)cc1
",2.8847,0.609807758185,2.1953473339600222
"CC1CC[NH+](C[C@@H](O)CN2CCN(Cc3[nH+]ccn3C)[C@H](C)C2)CC1
",-0.979,0.7275077162190001,5.335451846720226
"CC1(C)[C@H]2OCCC[C@@H]2[C@@H]1OC(=O)c1ccc(-n2ccnn2)cc1
",2.6277,0.808277675051,3.694209514390608
"COc1cc(C(=O)NC2(c3noc(C)n3)CCCCCC2)ccc1OCC(N)=O
",2.23022,0.6810109981649999,2.5385932517276046
"COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nccs2)ccc1OCC(C)C
",5.1818,0.363815465368,3.0347322402654515
"Cc1cc(C2=N[C@@H]3C(=N2)C=NN3C(C)C)n(C)n1
",0.96562,0.789118946681,4.305537266142042
"CC(=O)Nc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1
",4.386419999999998,0.556865734393,2.234966620792028
"CN(C1CC1)[C@@H](C[NH3+])c1cccn1C
",0.4023,0.755832359356,3.8858990412268812
"O[C@@H](CN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCCO2
",2.8426,0.887898670166,2.625560288843067
"CCC(CC)([C@@H](Cc1ccccc1C)NC)[NH+](C)C
",1.82882,0.772338801985,3.8796171728149167
"Cc1ccc(Sc2c(C)nn(C(=O)c3cc4ccccc4oc3=O)c2C)cc1
",4.75446,0.451380211979,2.479438119151464
"Cc1ccc([C@@H](C)NC(=O)CN2CCN(C(=O)CO)CC2)cc1C
",0.6171399999999999,0.843751580942,2.4680190916925935
"Cc1ccc([C@@H](O)CNC(=O)C(=O)NCC(C)C)o1
",0.5098199999999999,0.6920623547779999,2.7962560868420656
"COc1ccccc1OCC(=O)N/N=C/c1cc(Br)c(OC)c(Br)c1[O-]
",2.8315,0.476206478489,2.7083717971559693
"CCOC(=O)c1ccc(NC(=O)NCC(C)(C)N2CC[NH+](C)CC2)cc1
",0.5937,0.6592791919100001,3.14451025869443
"O=C(Cc1coc2cc3c(cc12)CCC3)NCc1ccccc1
",3.7804,0.7729995211120001,2.0840090037430645
"CCN(CC)C(=O)c1cccc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)c1
",2.86552,0.684331130991,3.1351867072722053
"CCCn1c(C)nnc1CSCc1ncoc1C(C)C
",3.54132,0.7630010067749999,3.1325083778090197
"Cc1cc(Cl)c(CC(=O)N2c3ccccc3C[C@@H]2C)c(Cl)n1
",4.21712,0.739528617039,2.8428728341590794
"Cc1cc([C@H]2CCCN2C(=O)NCc2nnc3n2CCCCC3)on1
",2.34762,0.923973690099,3.1079951922382563
"C[C@@H]1CN(C(=O)c2csc(C#CCN)c2)C[C@@H](C)O1
",1.3077,0.796919906234,3.5533515226283736
"COC(=O)c1ccc(=O)n(CC(=O)NC[C@H]2COc3ccccc3O2)c1
",0.5911,0.8011246215710001,2.723461458511917
"Cc1nc(CNC(=O)C[C@H]2CCOc3ccccc32)c(C)s1
",3.3325400000000003,0.923935317518,2.985129724809413
"O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(Cn2cncn2)cc1
",3.6311,0.54399652164,2.098869231068789
"C[C@@H](CSc1ccc(F)cc1)C(=O)NCc1ccn(C)n1
",2.6038,0.832220893752,2.7988801985223226
"CC(C)CNC(=O)[C@H](C)[NH+](CC1CC[NH2+]CC1)C1CC1
",-0.8322,0.587409135037,5.437615155073208
"C[NH+](C)[C@@H](CNC(=O)N[C@H]1c2ccccc2C[C@@H]1O)c1ccco1
",0.4227,0.655344147067,4.170729443566291
"CC(C)(C)NC(=O)Cc1csc(-c2ccccc2)n1
",3.2673,0.917604578759,1.9506611351065215
"COc1ccc(Cl)cc1NC(=O)[C@@H]1CSc2ncc(C)c(=O)n2C1
",2.57432,0.844186934974,3.0670332342664377
"CC[C@@H]1COCCN1C(=O)[C@H]1Cc2cc(C)c(C)cc2O1
",2.24434,0.8399200095199999,3.2589147710348834
"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)N2CCC(CO)CC2)c1
",2.5851,0.737811923381,2.5341002411619358
"CCNc1nc(-c2cc(Cl)cs2)nc(C)c1C(C)C
",4.7221199999999985,0.8472243202140001,2.7989344464830985
"COc1ccc([C@@H](O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(C)(C)C)cc1
",1.7841,0.744193232638,3.0777290557188444
"CN(CC(C)(C)O)C(=O)/C=C/c1ccc(O)cc1
",1.6347,0.8041264418809999,2.430476002914993
"CC[C@@H]1CCCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)C1
",4.2199,0.7255490423309999,2.9328624287624816
"Cc1nc(S[C@@H]2C[C@H](C)OC2=O)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
",1.25072,0.590294193361,3.6365971608337415
"O=C(Cn1nnc(-c2cccs2)n1)N1CCCC[C@@H]1c1nc2ccccc2s1
",3.7651,0.496785079248,2.9465491697988906
"CCOc1ccc([C@H]2c3c(-c4ccco4)nnc(O)c3Nc3nnnn32)cc1
",2.5221,0.485162181094,3.637596731904724
"N#Cc1cccnc1N1CCC[C@@H](N2CCNC2=O)C1
",0.94728,0.881582708521,2.96524326949382
"CS(=O)(=O)[C@@H]1CCC[C@@H](OC(=O)c2scnc2C2CC2)C1
",2.5331,0.7923910011499999,3.753341219805282
"C[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(c2cccc[nH+]2)CC1
",0.2033,0.735537903003,4.741308363998003
"CC(C)Cc1nnc(NC(=O)N[C@H](CCO)c2cccs2)s1
",3.0433,0.714627693964,3.0042529789746024
"CC(=O)NCCNC(=O)N(C)[C@H](C)Cc1ccc(Cl)cc1
",2.0485,0.7935456667049999,2.5553904160478838
"CSC1(CN[C@@H]2CC[NH+](Cc3ccccc3)[C@@H](C)C2)CCOCC1
",2.1242,0.826372520695,4.785837846927637
"COc1ccc([C@@H](C)[C@H](C)[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)cc1
",1.7072,0.8042020793619999,3.908808424985806
"Cc1cnc2c(c1)nc([C@H](C)Cl)n2C[C@@H]1CCCC[NH+]1C
",2.10672,0.885078119675,4.710927728372581
"O=C(NC[C@H](O)c1ccccc1Cl)c1c(F)c(F)cc(F)c1F
",3.3598,0.645532404193,2.7272066156053505
"O=C(Nc1cnc2ccccc2c1)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.5062,0.669203564367,2.6842260741774986
"Cc1cc(C)n(C2CN(C(=O)c3cnn4ccn(C)c34)C2)n1
",1.18324,0.722487783968,2.9576681238954574
"CCn1cnnc1[C@H](C)Nc1cc(-c2ccccc2F)nc2ccnn12
",3.3199,0.5863813081220001,3.190417483459941
"CC[C@@H](CNC(=O)Cn1cccc(C(F)(F)F)c1=O)c1ccccc1
",3.1771,0.85565723265,2.6908325679655665
"Cc1nn(C)c(C)c1C[C@@H](C)Nc1cncc(OCc2ccccc2)n1
",3.44904,0.691247674064,2.9042286102790684
"CCc1ccc(C[C@@H](C[NH2+]C)c2ccccc2C)s1
",3.13842,0.822005742414,3.5669648349566963
"CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cc(Cl)ccc3C)ccc21
",3.75002,0.728158153563,2.2735187676750708
"CCc1ccc([C@@H](C)C(=O)Nc2cc(-c3nnco3)ccc2C)cc1
",4.34962,0.720893855213,2.6734258130548305
"Cc1cccc(C)c1C(=O)NCC(C)(C)c1ccncc1
",3.40604,0.914737201589,2.1801022411218245
"CC(C)Oc1ccc([C@H](C)NC(=O)[C@H](C)c2ccsc2)cc1
",4.5162,0.813427356171,2.9078468599385716
"CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N[C@H]1CCCC[C@H]1C
",3.7186,0.873083853743,2.897183157662805
"COc1ccccc1[C@H](NC(=O)[C@@H](C)n1cccn1)C(C)(C)C
",3.3563,0.902963106339,3.123775795992267
"C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
",3.3517,0.338814110854,2.9731245511000868
"COc1cc(CCC2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1
",3.7988,0.693833145775,2.228393730627902
"c1ccc2c(c1)CCC[C@@H]2NC[C@H]1CN2CCC[C@@H]2CO1
",2.5168,0.922544251531,3.3513134985346227
"CC(=O)N1N=C(c2ccc([N+](=O)[O-])s2)O[C@H]1c1cccc(NC(=O)c2ccc(Cl)cc2)c1
",4.8011,0.405903727305,3.108218659469141
"CCOCC[NH+](C)Cc1cc(OC)c(C)cc1O
",0.76042,0.717914118504,3.908671401149891
"CCC[C@H]1CCC(=O)[C@@H]([C@@H]2CCCC[NH2+]2)C1
",1.8878,0.7849799973280001,4.662231205815812
"O=C(NCc1ccco1)c1cc(C2CC2)n[nH]1
",1.8101,0.848406087417,2.458881652484198
"CSCC[C@H](NC(=O)c1cc(Cl)nc(Cl)c1)c1nnc2ccccn12
",3.6553,0.6271412590869999,3.0616329636507142
"Cc1ccccc1NC(=O)CCSc1nnc(C(C)(C)C)n1-c1ccccc1
",4.99412,0.573188501083,2.1625890441758084
"C[C@H](CNC(=O)N1CC[C@H](C)[C@H](O)C1)c1ccsc1
",2.2639,0.8951598185349999,3.501260020051188
"C[C@@H](c1cccnc1)[NH+](C)C[C@H](O)COc1cccc2ccccc12
",2.2504,0.696695930057,3.794074685707668
"Cc1ccc(CN2C(=O)[C@]3(SCCN3C(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1
",5.03134,0.54323795586,3.3007962866015172
"O=C1NC(=O)[C@H](Cc2ccc(NC(=O)c3coc4ccccc34)cc2)N1
",2.4356,0.6297370380780001,2.7044211757676346
"CC(C)(C)C(=O)NC[C@H]1CCCN(c2ncnc3nc(N)ccc23)C1
",1.9857,0.8898465560500001,3.040865515887209
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCOc1cccc2ccccc12
",2.4935,0.603018964426,2.032275600254257
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCCCC1
",2.94672,0.844700394362,2.262757831644686
"O[C@H](CO[C@H]1CCCc2ccccc21)C[NH+]1CCc2sccc2C1
",2.1442,0.874513972618,4.488145121343363
"CCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1ccc(C)cc1)S2
",3.55532,0.654660720977,3.172342914617774
"O=C(CCc1c(-c2ccc(F)cc2)nc2ccccn12)Nc1ccc(F)c(F)c1
",4.9899,0.495863712109,2.2056300744405952
"CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1
",4.3517,0.493299084884,1.7064117754318942
"C[C@H](O)[C@H]1CCCN(C(=O)NCCSc2ccc(Cl)cc2)C1
",3.2345,0.627679101903,2.989651049825893
"Cc1ccccc1C[NH+]1CCC(NC(=O)NOC2CCCC2)CC1
",1.71572,0.724888698853,3.5820215951988104
"CN(CCOCC1CC1)C(=O)N1CCOC[C@@H]1C(=O)[O-]
",-1.0845,0.6097937284830001,3.4889271180590478
"C/C(=N\NC(=O)c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
",3.6004,0.438293920988,2.1016665143972593
"O=[N+]([O-])c1cc(C[NH2+]C[C@H](O)C2CCOCC2)ccc1Br
",1.2082,0.5967328179020001,3.90272139800081
"C[C@H]1CN(C(=O)Cc2csc(-c3ccccn3)n2)C(C)(C)CO1
",2.7735,0.862667591781,3.1931711279168606
"C[C@H]1Oc2ccc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)cc2NC1=O
",4.1125,0.589411316628,3.1409436803689803
"Cc1cc2nc(SC[C@H]3CO3)[nH]c2cc1C
",2.67064,0.652865874086,2.9132392385753825
"COc1cccc(Cn2c(N)nc3c(OC)ncnc32)c1
",1.474,0.788400797692,2.353280543509092
"COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(C)=O)cc1
",3.4338,0.6964269895119999,1.8599696308254716
"Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)n2)cc1
",3.90584,0.451267697332,2.3595641379489187
"CC[NH+](CC)CC#C[C@H](C)OC(=O)c1scnc1C
",0.92492,0.6543367713780001,4.548389588408374
"Cc1nc(-c2ccnnc2)n(-c2ccc(Cl)cc2)n1
",2.6861200000000003,0.715979537934,2.356369782685356
"O=[N+]([O-])c1ccccc1CNC1(c2ccccc2)CC1
",3.3737,0.654964217135,2.1313684269703845
"C[C@H](NC(=S)N=[P@@](c1ccccc1)(N1CCOCC1)C(C)(C)C)c1ccccc1
",5.1945,0.515580281915,3.663259641939821
"CCC[NH2+][C@H]1CCC(C)(C)C[C@H]1C[NH+]1C[C@@H](C)[C@@H](C)C1
",1.3254,0.767470350686,6.131628435782776
"O=C(CCc1ccccc1)NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
",3.966,0.592463306208,2.1965859208500778
"O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1cc(-c2ccco2)n[nH]1
",4.2982,0.46998004581,2.5897119233764823
"[NH3+][C@H](c1cccc(Cl)c1Cl)[C@@H]1CSCCO1
",2.4084,0.902407206827,4.159362520344788
"CCC(CC)(NC(=O)N(C)C[C@@H]1C[C@H]1C)C(=O)[O-]
",0.5925,0.76904107729,4.007337163296063
"C[C@H](CNS(=O)(=O)c1ccccc1Cl)N1CC[NH+](C)CC1
",-0.1629,0.812723434498,3.8029106170809714
"C[NH2+][C@@]1(C(=O)[O-])C=CC=C(c2ccccc2)C1
",-0.2882,0.801087736604,4.130986960452224
"C[NH2+]C1CCC([NH+](C)[C@@H](C)c2ccccc2OC)CC1
",0.7753,0.832473077148,4.896767752475805
"C=CC[NH+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O
",-1.0533,0.620487082495,5.622742014223778
"COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1
",4.6867,0.650469620145,2.3436911554448194
"CC[NH+]1CCN(c2ncnc(N(CCC#N)CCC#N)c2N)CC1
",-0.5826399999999999,0.716622222006,3.9763970573836835
"CNC(=O)c1cc(NC(=O)c2cccc(OC)c2F)ccc1F
",2.5853,0.907449429129,1.9464408718749342
"O=C(Nc1cccc(Cl)c1F)c1cccc(OC[C@@H]2CCCO2)c1
",4.2892,0.83962347161,2.42002483812008
"COC[C@@H](O)CNC(=O)N[C@@H](c1nccs1)C1CC1
",0.9007,0.705374168917,3.3467930320623376
"COc1ccc(-c2nc(CC(=O)NCCC(=O)N3CCCC3)cs2)cc1
",2.4899,0.8085846120290001,2.051823335617506
"Cc1cccc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
",3.95552,0.8215311624670001,1.8491043758963723
"COc1ccc(NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1
",1.3702,0.895365353949,3.2524856168021423
"Fc1ccc2nc(-c3cccnc3)sc2c1
",3.4974,0.6247460859699999,1.9332947928606077
"CCC[C@@H]1CN(C(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)CCO1
",1.93192,0.790629535821,3.3263052808218614
"CCCn1cc[nH+]c1C[C@]1(O)CCC[C@H](CC)C1
",2.5860000000000003,0.855953300042,4.525481959676153
"CCOc1ccc2ccccc2c1/C=C(/C#N)c1nc2ccccc2[nH]1
",5.17898,0.501317012303,2.3142460886539435
"CCOc1ccc(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1S(=O)(=O)N1CCOCC1
",2.2569,0.734382394073,4.039275808420912
"Cc1noc(C)c1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
",5.50044,0.502132869311,2.786088041490082
"CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
",1.9007,0.6983965071259999,2.2047140500882456
"CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OC)cc1
",3.297,0.7271492801389999,3.10877045753704
"C[C@@H]1CN(C(=O)Cc2cc(F)ccc2F)c2cc(F)ccc2C(=O)N1
",2.8115,0.901430858451,2.9792318990692443
"CCC1CCC(NC(=O)NCc2ccnn2C)CC1
",2.1881,0.8781236643799999,2.3329566358322094
"Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1
",6.01512,0.343557065289,3.052781080237523
"O=C(Nc1nonc1-c1ccccc1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2
",2.4238,0.678744024613,3.1988030983525086
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)NNc1cccnn1
",0.8093,0.708281655291,3.0693584101206444
"NC(=O)c1cc(-n2cnc3ccccc32)cs1
",2.1859,0.751844537905,2.4563441328609645
"O=C(Nc1cccc(-n2cnnc2)c1)C1=NN=C(c2ccccc2Cl)C1
",3.1082,0.761619427679,2.7239428497875458
"CCc1ccc(N[C@@H]2CC(=O)N(CCCOC)C2=O)cc1
",1.8249,0.6187766604330001,2.5445216587570036
"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC[C@@H](C)N1CC[NH+](C)CC1
",0.321,0.73855895588,4.25793260182148
"CN(CCC#N)Cc1cccc(C(N)=O)c1
",1.13098,0.81366226466,2.0473719019217587
"Cc1[nH]ncc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12
",2.82532,0.6884093501109999,2.2555636204321683
"Cc1cc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c(C)n1-c1ccc(Cl)cc1
",4.92124,0.583053922872,2.1080725116267067
"Cc1nc(CC2(C[NH2+]C(C)(C)C)CCC2)sc1C
",2.8346400000000003,0.886694456952,3.7150702336842234
"C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
",3.0491,0.448086451527,2.411451685108899
"CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2
",4.9162,0.736914185757,3.285886224169205
"CN([C@@H]1CC[NH2+]C1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",-0.3903,0.780541016987,4.97447075968582
"CCC(C)(C)NC(=O)c1ccc(NC(=O)CNC(=O)NC)cc1
",1.4725,0.644818664551,2.0484869193758204
"C[C@H](NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
",4.099,0.64111529651,2.1662861740031047
"C[C@H](Cl)c1nc2cc(Cl)c(Cl)cc2n1[C@H]1CCCOC1
",4.9944,0.693309742923,3.3355397304977834
"C[C@H](S[C@H](C)[C@H](C)O)C(=O)N1CCC[C@H](C(N)=O)C1
",0.6013,0.790359189741,3.7113221802974663
"CCC(CC)[C@@H](O)[C@@]1(C[NH3+])CCCc2ccccc21
",2.2997,0.8415891707850001,4.0100264137749635
"CC1(C)CCC[C@H]([NH+](CC(=O)[O-])C(C)(C)C)C1
",0.3885,0.7935926939839999,5.01792223522862
"CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Br)cc2)cc1
",5.3524,0.52603346869,1.679955236970354
"CC(C)(C)C1=N/C(=C\c2cccc3c2OCCCO3)C(=O)O1
",3.1902,0.58156786867,2.8852059874597096
"COc1ccc(C(=O)Nc2ccc3c(C(C)(C)C)cc(=O)[nH]c3c2)c(OC)c1
",4.0951,0.6874834459370001,2.189436515691634
"C[NH+](C)CCc1ccc(NC(=O)C(=O)N[C@H]2CCc3ccccc32)cc1
",1.1158,0.715501655471,3.2509943067447664
"Cc1cc(C(=O)CS[C@H](C)C(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1
",3.4249400000000003,0.717052547755,3.5850284711859266
"Cc1nc(NC(=O)c2ccc(C[NH+](C)Cc3ccno3)cc2)nn1C
",0.57872,0.697433212685,3.9151215877027177
"COc1ccc(N2CCN(Cc3cc(=O)c(OCc4cccc(Cl)c4)co3)CC2)cc1
",4.203,0.526726067611,2.2417313959100897
"COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1
",4.4519,0.651084519408,2.5488373167810496
"Br[C@H]1c2ccccc2CCC[C@H]1Cc1nccs1
",4.7743,0.547692795873,3.2791104579259613
"C[C@H](C(=O)Nc1cc2c(cc1Cl)OCO2)n1cccc1
",3.0699,0.934444612242,2.781542752950472
"C[C@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(OCCC[NH3+])CC1
",1.7503,0.7711948589569999,4.59255555706209
"CCN(C(=O)C[NH2+][C@@](C)(C(=O)[O-])C(F)(F)F)C1CC1
",-1.3684,0.690270779883,4.361882783674647
"C[C@@H](NC(=O)[C@H](O)c1ccccc1)c1nc(C2CCCCC2)no1
",3.0281,0.870382592995,3.0333672503242672
"CSc1ccc(CN(C)c2ccc([N+](=O)[O-])nc2)cc1
",3.3481,0.470814392735,2.3918578283584715
"CSCCOC(=O)c1ccnc(Cl)c1
",2.2548,0.453786921727,2.2153811774081142
"O=C(NCC[NH+](Cc1ccco1)C1CCCC1)c1cc2c(s1)-c1ccccc1OC2
",3.658,0.593613556653,3.9060481494656734
"Cc1ccc(CN(C(=O)c2sc(-c3ncccn3)nc2C)C(C)C)o1
",3.86074,0.6718130811830001,2.578241785627192
"ClCC[C@H]1CCCN(c2ccc3nnnn3n2)C1
",1.3646,0.79395982243,3.197803837985294
"CCN1CCc2c(OCC(=O)N3CCC(C)CC3)cccc2C1=O
",2.3421,0.852263109025,2.259190948786399
"Cc1ccc2cccc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
",4.32972,0.619848130133,2.1681629418622617
"Cc1c(C(=O)[C@@H](C)CBr)c2ccccc2n1C
",3.70042,0.607343043402,2.874498415301721
"Clc1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1
",2.9210000000000003,0.797404517575,2.452667499198592
"C=C(Cl)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
",2.9534,0.5876019732600001,2.5903636204321696
"COc1ccc(CCNC(C)=O)cc1S(=O)(=O)N1C[C@H]2CCCC[C@H]2C1
",2.1845,0.823295847,2.979232364807851
"O=C(Cl)CNS(=O)(=O)c1ccccc1
",0.7303,0.793610002455,1.9664490067447709
"C[C@@H](Cc1nc2ccccc2s1)N[C@H](C)c1cn(-c2ccccc2)nn1
",4.1588,0.537178124226,3.201099809763761
"C[C@@H]1CCCN(c2nc3ccccc3c(N3CCOCC3)[nH+]2)C1
",2.1218,0.854887753945,3.574385377829844
"CC(C)OC(=O)N1CCC(NC2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)CC1
",2.2114,0.804100002255,4.3457713930879756
"Cc1c(Cl)cccc1-c1ccc(/C=N\n2cnnc2)o1
",3.38212,0.6801149631579999,2.675053195921942
"CCOC(=O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21
",4.3531,0.710053170793,2.6273926668640737
"Cc1ccc(/N=C2\C(=O)Nc3ccc(C)c(Br)c32)c(O)c1
",3.84444,0.798869194801,2.8340895090263345
"O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)Nc1ccc(F)cc1
",3.9876,0.758662315228,2.4249550535790028
"COc1cc(CC[NH2+][C@H]2CCN(Cc3ccccn3)C[C@@H]2C)ccc1O
",1.8123,0.7998163173639999,3.7662724575370383
"Cn1cc[nH+]c1C[C@]1(O)CCC[C@H]1S(C)(=O)=O
",-0.2901,0.8386062743580001,4.9794147405493865
"C#CCN1CCN(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)CC1
",1.7731,0.83047812272,2.1671815831397967
"O=C1c2ccccc2S(=O)(=O)N1CNc1cccc(C(F)(F)F)c1
",2.9195,0.910404659446,2.480913223570438
"CCOC(=O)c1ccc(NC(=O)Cc2cccc(F)c2)cc1
",3.1836,0.850403818847,1.589375714506856
"Ic1ccccc1OCc1nnc(-c2cccs2)o1
",3.9817,0.616593763387,2.2534635039640776
"CC[C@@H](C)[C@H](C[NH3+])c1c(Cl)cccc1Cl
",3.365,0.828381301813,3.715952163800372
"Cc1noc(C)c1[C@@H](C)n1c(N)nc2cc(Br)ccc21
",3.59514,0.757423253155,3.1643783068702365
"CCN(CCc1nccs1)Cc1cnc(N2CCOCC2)nc1
",1.8343,0.775698828085,2.6013114924308467
"COc1cccc([C@@H](CNS(=O)(=O)c2ccc(Br)s2)[NH+](C)C)c1
",1.6833,0.7227532208159999,3.608187898838248
"CC(=O)NCCNC(=O)N1CC[NH+](C2CCCC2)CC1
",-1.0248,0.6075402936600001,3.70899433790156
"CCC(=O)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)C(C)C)CC1
",3.3669,0.845489842543,3.6388235378652327
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)NCc1ccccc1CN1CCOCC1
",4.1676,0.640480976696,2.8008296235514494
"Cl[C@H](Cc1ccc2ccccc2n1)[C@H]1CCCO1
",3.5637,0.769379410144,3.0808910094499096
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ncc(C(N)=O)s3)cc2)C[C@@H](C)O1
",1.2922,0.7518939098880001,3.0940765347140644
"COc1ccc(CCNC(=O)[C@H](C)Nc2ccc3c(c2)OCCCO3)cc1
",3.0158,0.77574231437,2.5029621688520565
"C#Cc1cccc(NC(=O)N2CCC[C@H](n3cc(C(=O)OCC)cn3)C2)c1
",2.9101,0.661101503845,2.9777197420480888
"O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCCCC1
",2.3664,0.422516583297,4.0978314410229695
"CCC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])C(=O)OC
",1.429,0.342241897769,3.651916302208232
"COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C)CC2)cc1
",2.56552,0.8242971020280001,2.3125953296137887
"CCOC(=O)CCC(=O)c1cccc(F)c1F
",2.4908,0.587575421658,1.936548521639887
"C[C@@H](O)C[C@@H](CNC(=O)c1ccc(-n2ccnn2)cc1)c1ccccc1
",2.5518,0.684859948399,3.0689044575370414
"CC[C@@H](C)c1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1
",4.9436,0.650120713006,2.670976408937822
"C[C@]1(CCc2ccc(OC(F)F)cc2)NC(=O)N(Cc2cccc(F)c2)C1=O
",3.8704,0.704676397405,2.7257804380672286
"CC[C@]1(C)CN(C[C@@H]2CN(C)CCO2)[C@H](C)C[NH2+]1
",-0.2468,0.7815089617100001,4.861086490907555
"Nc1ccc(-c2cccc(Cl)c2)cc1
",3.5892,0.687228434625,1.4677755856921395
"Cc1ccc(NC(=O)C[C@H](C)[NH2+][C@H]2CCO[C@@H]2C)cc1Cl
",2.10632,0.878286386216,4.094525889591842
"C[C@H]1CCC[C@@H](C)N1C(=O)NCc1ccnc(-n2cccn2)c1
",2.7398,0.942542087157,3.181960810977282
"COc1ccc(F)cc1NC(=O)[C@H](OC(C)(C)C)c1ccccc1
",4.3292,0.8499847070730001,2.4413379728114752
"O=C(CCC(=O)c1cccs1)N[C@H]1CCCC[C@@H]1OC1CCCC1
",4.0976,0.725926001667,3.130767288546914
"COc1cccc(CCNC(=O)c2c[nH]c3nccc(Cl)c23)c1
",3.1974,0.74384347916,2.2372691436032035
"COC(=O)C[NH+]1CCCN(Cc2c(C#N)c(C)nn2-c2ccccc2)CC1
",0.316,0.7871134684550001,3.8901255362538834
"C[C@H]1CSCCN1C(=O)[C@](C)(N)C(F)(F)F
",1.23,0.776454975791,3.8380090494254624
"CC[C@@H](c1ccncc1)[NH+](C)CCC(=O)Nc1cccc(Cl)c1
",2.7296,0.8145731704539999,3.767052279508752
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
",4.0713,0.590459865224,2.3722046230780838
"CCc1onc(C)c1NC(=O)N1CC[C@@H](C)C1
",2.41912,0.8589690635789999,3.010110732956313
"C[C@H](Cl)c1nc2cnccc2n1CC[NH+](C)C
",0.8756,0.8340034391769999,4.085403040648622
"COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1
",2.4213,0.846930895088,2.656651895102355
"CCSC[C@@H](C)N(C)C(=O)CCn1cc(C)cn1
",2.18162,0.7636570041390001,3.291664179799814
"C[C@H]1CN(c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2F)C[C@@H](C)O1
",3.8453,0.8389987043889999,2.966906192745565
"Cc1cc(NCc2nc3ccccc3n2C)c2ncccc2c1
",4.04202,0.598294061559,2.1527592907694704
"Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)c12
",2.11742,0.519591565186,3.2672545463661606
"CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(-c4ccccc4OC)n3N)ccc21
",4.9146,0.239601520282,2.8145166721702246
"COC(=O)C[C@H]1SC(=O)N(CNc2ccc([N+](=O)[O-])cc2)C1=O
",1.5913,0.4754914948,2.969460426310775
"Cc1ccnc([C@@H]2CCCN2c2cnccn2)n1
",1.91652,0.8083812877300001,3.118389614472957
"[S-]c1nn(-c2ccccc2)c[n+]1-c1ccccc1
",2.0548,0.517196549388,2.9682871241051227
"Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Cn1nnc(-c2ccc(F)cc2)n1
",3.1718,0.536619344589,2.2981924470077857
"CCCc1noc(C)c1C(=O)[O-]
",0.29902,0.665715270857,3.0743396383309154
"C[C@H]([NH2+]Cc1ccc(Br)cc1)C1CC[NH+](C)CC1
",0.8257,0.8346597777670001,4.944310352114893
"CC(C)(C)N1C[C@@H](NC(=O)N2CCN(C(=O)C3CCCC3)CC2)CC1=O
",1.4298,0.813823143293,2.9262402526907114
"C[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C)Cc1ccsc1
",4.0163,0.760864701162,2.9717478870713894
"COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(C)=O
",1.7794,0.396013026025,2.046442258180935
"O=C(CCN1CCSC1=O)Nc1ccc2c(c1)OCCCO2
",2.3453,0.922374392115,2.3357534052636812
"NC(=O)NC1CC[NH+](Cc2cccc(-c3ccccc3F)c2)CC1
",1.7083,0.7923242030500001,3.2728060481371752
"CCC(=O)Nc1ccccc1[N+](=O)[O-]
",1.9433,0.593269583387,1.6605291686880914
"CCOC(=O)N1CCC(OC(=O)c2cn(C)nc2C(C)(C)C)CC1
",2.4953,0.791534709945,2.5556380110906094
"CC(=O)c1ccc(NC(=O)c2cccc3c2OCC(=O)N3)cc1C
",2.7808200000000003,0.845307680229,2.2583473849314646
"CC[C@@H](C)n1ncc(C(=O)N2CC[C@]3(CCOC3)C2)c1C1CC1
",2.9841,0.848915784541,4.097000794215092
"CN(CCOCC1CC1)C(=O)c1nc(C2CC2)n2ccccc12
",2.7103,0.7350361262809999,2.5989464001927693
"N#CCCSc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1
",5.175680000000002,0.332009291179,2.008089595944714
"CSc1nnc2c(n1)O[C@H](c1cc(F)ccc1F)N(C(C)=O)c1ccc(Cl)cc1-2
",4.6362,0.523143888082,3.254280812953405
"CCOC(=O)NCCC(=O)Nc1cccc(Cl)c1O
",2.1203,0.726361631281,1.971592138790788
"Cn1cc[nH+]c1CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
",0.763,0.75423123441,3.314166955240188
"COCc1cc(NC[C@H]2CC[C@@H](C(=O)N(C)C)O2)nc(C(C)(C)C)n1
",1.9682,0.8498019945290001,3.6540259146572613
"C[C@@](O)(c1cccs1)[C@H]1CCOC2(CCCC2)C1
",3.695,0.8598041854780001,4.2762763288899786
"Cn1ccnc1COC(=O)c1cnc2ccc(F)cc2c1
",2.4644,0.6931820839210001,2.2492382358167853
"O=C(OCc1ccccc1)N1CCC[C@H]1Cn1c(CO)nc2cccnc21
",2.7248,0.747249919343,2.802431759144916
"Cc1ccc2c(c1)cc(C(=O)N(Cc1ccccn1)C1CCCCC1)n2C
",4.85682,0.636703175148,2.3554306955658326
"CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CC[C@@H](C)C2
",4.5684,0.774587370447,2.618303974456888
"C[NH+]1CC[C@H](C[NH+](CC(=O)[O-])C2CC2)C1
",-3.6818,0.496453933123,6.820688603982222
"Cn1c(=O)c2c(ncn2C[C@H](O)C[NH+]2CCCC2)n(C)c1=O
",-2.5267,0.688865710201,4.295384309568915
"Cc1ccc(OCc2cc(=O)n3c(C)csc3n2)c(NC(=O)COc2ccccc2F)c1
",4.10844,0.438343767901,2.399993525996951
"CSCCCNC(=O)c1n[nH]c(C(C)C)n1
",1.411,0.7476414024,2.7862624613623184
"O=C(Oc1ccccc1F)c1cccc(-c2noc(C3CC3)n2)c1
",3.9723,0.51786961304,2.071754543120454
"CC(=O)NCCNC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl
",2.6243,0.64016038311,2.275822183783889
"C[C@@H](CO[C@H]1CCOC1)[NH2+][C@@H](C)c1nc2cc(Cl)ccc2n1C
",2.0451,0.880736229032,4.236124139664622
"CCc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1
",3.3776,0.747640578238,1.8929579704577524
"O=c1oc2cc(O)cc(O)c2c([O-])c1-c1ccccc1
",1.9448,0.662054046404,2.6669388723145144
"COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1NC(C)=O
",3.5158,0.683460003504,2.345332724581418
"O=C(CN1CCN(C(=O)c2cccnc2)CC1)Nc1ccc(F)cc1
",1.6172,0.924882625087,1.801720466945872
"C[C@@]12CC[C@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
",4.3717,0.697845059952,3.8188196672475936
"Cc1ccccc1CSc1nc(N)cc(NCCN2CCOCC2)n1
",2.40362,0.5807092781100001,2.3822672530364954
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccc(OC(F)F)c(Cl)c1
",2.2596,0.8743021118359999,4.523918993040118
"C[C@H]([NH+]1CC[C@@H](C)[C@@H]([NH3+])C1)C1(C)CC1
",-0.2898,0.632429648919,6.2250319846272495
"Cc1ccc(N2C[C@@H](C(=O)NC[C@](O)(c3cccs3)C(F)(F)F)CC2=O)cc1C
",3.2841400000000003,0.7580019072579999,3.424469424161304
"CCC1(C(=O)c2[nH]c(C)c(C)c2C)CCCC1
",4.09306,0.7541947569419999,2.8292823009041026
"O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1
",1.1179,0.775796035062,3.3004886934391515
"C[C@H]([NH2+][C@H](C)c1nc2cc(Cl)ccc2n1C)[C@@H]1CN(C)CCO1
",1.5702,0.929262152334,4.279343510966397
"C[C@@H](NC(=O)COc1cccc(C(F)(F)F)c1)C(N)=O
",1.0742,0.862291211837,2.406825542653321
"Cc1ccc(NC(=O)CSCc2cc(=O)n3nc(C)sc3n2)cc1
",2.63974,0.7542902494429999,2.3409728492388857
"Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1F
",1.4049200000000002,0.857340121589,3.334240889338941
"CCC[NH2+][C@H](C)c1ccccc1Sc1cccs1
",3.9337,0.8180849773450001,3.8346930531242895
"Cc1cc(C[NH+]2Cc3ccc(N)cc3C2)cc(C)c1F
",2.12344,0.808423086153,4.113181503673434
"Fc1cccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)c1
",1.8655,0.911723011042,3.1324178283406034
"COc1cccc(NC(=O)c2oc3ccccc3c2COc2ccccc2)c1
",5.2727,0.482105934583,1.910819927401876
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)NC[C@]1(O)CCSC1
",1.2744,0.7176809537729999,4.123096562101269
"CCN(Cc1ccccc1NC(=O)Cc1ccc(F)c(F)c1)C(C)=O
",3.5144,0.850160183593,2.0351214702903544
"Cc1cc(=O)c(C(=O)N[C@@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F
",2.23882,0.734662693067,4.373571067258527
"CC[C@@](C)(CO)Nc1ncnc2sc(C)cc12
",2.57262,0.874535364264,3.2300789817288185
"CCN(Cc1cccc(F)c1)C(=S)Nc1ccc(Cl)cc1
",4.698,0.785083129849,1.8810522253865365
"COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1
",2.7136,0.744794069727,3.8396995761509913
"C[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1cccs1
",2.9497,0.898539253599,3.0308720238116496
"C[NH+](C)CC(C)(C)CNC(=O)Nc1ccccc1Cl
",1.6322,0.762599899558,3.0467756403570974
"Cc1csc([C@@H](C#N)C(=O)Cn2nnc(-c3ccccc3)n2)n1
",1.9815,0.715358127298,3.008635850886201
"OCC1(C[C@H]2CCCCO2)CC[NH+](Cc2ccc(C[NH+]3CCCC3)s2)CC1
",1.0434,0.655533518112,5.238417109680457
"CN1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2F)CC1
",0.4072,0.855579935634,2.10273317956724
"O[C@@H](C[NH2+]C1Cc2ccccc2C1)c1c(Cl)cccc1Cl
",2.7576,0.886975306803,3.632108999043836
"CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@@]12C)C(C)C
",2.1194,0.6950432749600001,4.567400219255221
"CSc1nnnn1-c1cccc(NC(=O)N(C)C2CCC(C)CC2)c1
",3.4266,0.828161771666,2.4628388851473897
"CCn1nccc1C(=O)CC[NH+](CC)CC
",0.4005,0.6957749906399999,3.9011421816420384
"Cc1ccccc1O[C@H](C)CNC(=O)Cc1cccc(F)c1F
",3.39942,0.868439211617,2.491709430431653
"CCOc1ccc2cc(C(=O)Nc3cccc(Cl)c3Cl)c(=O)oc2c1
",4.7508,0.636144611748,2.0601879394733458
"C[C@@H]1CCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C[C@H]1O
",2.8741,0.873403362694,3.415112205013055
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)CCN1C(=O)COc3ccccc31)C2
",3.1331,0.889582136245,4.116437452905789
"CCCc1nc(C(=O)N2CCC[C@@H]2c2cccs2)n[nH]1
",2.7960000000000003,0.935646407386,3.081426823870478
"O=c1c2cc(Cl)c(Br)cc2ncn1C[C@@H](O)CNc1ccc(Cl)cc1
",3.9388,0.6062609498179999,2.824481779623474
"O=C([O-])CN(CC(F)(F)F)C(=O)Nc1ccccc1Cl
",1.4861,0.924460120108,2.6753262453188693
"CC(C)n1cc(CCCC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21
",4.1976,0.5983990352340001,2.738408098672256
"C[C@@H]1C[C@@H]1C(=O)N1CCN(c2nccc(OCc3ccccc3)n2)CC1
",2.3602,0.827459750319,2.8954121498447325
"C#CCNC(=O)c1ccc(N2CCO[C@@H](c3cccc(O)c3)C2)nc1
",1.7281,0.837725075378,2.9487254609421547
"Clc1ccc(CNC2CC[NH+](C[C@H]3CCOC3)CC2)cc1
",1.5134,0.870364550449,3.8706092223688975
"CCn1nc(C)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1C
",2.55934,0.921132441806,2.529617136695657
"CCCCNC(=O)CN1CC[NH+](Cc2nnc(C)o2)CC1
",-1.00518,0.662981021507,3.617808235816785
"C[C@H](C[NH2+][C@H]1CC(C)(C)OC1(C)C)[S@](C)=O
",0.6629,0.808452740381,5.4500927034909905
"Cn1c(C(F)(F)F)nn(CCNC(=O)c2cc3ccccc3oc2=O)c1=O
",1.137,0.6912297352660001,2.5543120325240936
"CC[C@@H]([NH2+][C@@H](C)c1ccc([S@@](C)=O)cc1)c1ccc(C)c(F)c1
",3.64722,0.8368020622110001,4.17903602470266
"Cc1ccccc1N1CCN(C(=O)/C=C/c2cnn(C)c2)[C@H](C)C1
",2.47902,0.813972938277,2.844440173551911
"CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)Cl)c1
",2.2915,0.768314507959,2.5099914148435154
"CCCN(CC1CC1)c1nc(Cl)cc(COC)n1
",2.9028,0.7077313181630001,2.6796055798380696
"CC[NH2+][C@@H](Cc1cccc(C)c1)C1([NH+](C)C)CCCCC1
",1.33682,0.797572411419,4.405350863450615
"CCC[NH2+][C@H](Cc1[nH+]ccn1C)c1ccccc1F
",1.2355,0.8234596413359999,4.839057142649002
"CCC(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)Nc1ccc(Br)cc1
",4.0247,0.599293763098,2.485643405227014
"Cc1cccc([C@@H]2CCCCN2C(=O)NCCNC(=O)C(C)C)c1C
",3.31224,0.7901808582879999,2.6742191900391443
"CC(C)n1ncc2cc(/C=C/C(=O)O[C@H](C)c3cc(F)ccc3F)c(=O)[nH]c21
",3.9013,0.5145624898100001,3.4144796465510536
"COc1ccc(F)cc1NC(=O)/C=C/c1csc(C)n1
",3.25112,0.86582698594,2.18215782835847
"CCC/C(N)=N/OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1
",2.334,0.472370458452,2.625166455666143
"COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
",4.3043,0.548294881691,3.0946375397232124
"CCc1cc(NC(=O)c2cnc(Cc3ccccc3)s2)[nH]n1
",3.2717,0.746667948987,2.6380776841098346
"C[C@@H]([C@@H](C)S(C)(=O)=O)[NH+](C)[C@H]1C[C@@H](c2ccccc2)C[C@@H](C)C1
",2.2951,0.89609266472,4.6869626174600745
"C/[NH+]=C(/NCc1ccc(O)c(F)c1)N[C@H](C)[C@@H](C)c1ccccc1
",1.4691,0.500924238551,3.664218146345832
"COc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccco3)[nH]n2)cc1
",3.6556,0.767598194564,2.7452676896039034
"C[C@@H](NCCc1nccn1Cc1ccccc1)c1ccc2[nH]c(=O)[nH]c2c1
",2.9943,0.4685933403,2.8188350697583537
"Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1c(Br)cnn1C
",2.76474,0.828233828089,3.209674542810415
"CC(C)OCCOC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.1412,0.412586611461,4.290321272618384
"Cc1cccnc1[C@@H]([NH2+][C@@H](C)c1ccc(F)cn1)C(C)C
",2.94582,0.910412884508,4.042231670733665
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cnsn1
",1.4042,0.497311676003,2.496991425991915
"CC[C@H](C)n1ncc(C(=O)OCC2(C)COC2)c1C1CC1
",2.9248,0.749847652259,3.43570458608837
"NC(=O)CSc1c(Cl)cccc1Cl
",2.5708,0.8174580377680001,2.1192327170417933
"C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21
",2.8253,0.599430147221,2.9126448864098684
"COc1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3o2)cc1
",3.0471,0.7599887429800001,1.9754832564787053
"Cc1nc(-c2cccc(NC(=O)CC[C@H]3NC(=O)NC3=O)c2)cs1
",2.04522,0.7260901102639999,2.769501938257793
"C[C@H](NC(=O)NCCC[C@@H]1CCCC[C@H]1O)c1ccc(Cl)s1
",4.093,0.654980750267,3.3391324766929684
"CCOCCNc1nn2cc(C(C)(C)C)nc2s1
",2.5367,0.845223038311,2.8054061952226843
"CC[C@@H](OC(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccc(C)cc1
",4.13472,0.727707923943,2.7501078202582794
"COc1cc2c(cc1OC)CN(C(=O)CSc1nnc([C@@H]3COc4ccccc4O3)n1C)CC2
",3.0218,0.490380929273,3.035292326607681
"Cc1ccc([C@H](C)[NH2+]Cc2ccc3c(c2)OCCO3)cc1
",2.59082,0.933906811154,3.298988809888728
"CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(C)sc3=S)CC2)cc1
",3.46001,0.648072521816,2.93455026352661
"COc1ccc(Nc2ccccc2C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)cc1
",2.7684,0.7182389732019999,3.748529469584071
"Cc1nc2ccc(N(C)C(=O)c3cnc4sccn4c3=O)cc2s1
",2.95072,0.548581295911,2.681040496297712
"COc1cc(OC)c(OC)cc1CNC(=O)c1cccnc1O
",1.743,0.849457356956,2.1829484268199866
"O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)Nc1ccc2c(c1)C(=O)CCC2
",2.1903,0.88521538104,3.2094772938179865
"CC(=O)c1cc(CN2CCN(c3ccccc3C#N)C(=O)C2)cs1
",2.67118,0.800339850345,2.4970352926778023
"Cc1nc2ccccc2c(=O)n1N[C@@H](O)C(Cl)(Cl)Cl
",1.93702,0.658599183337,3.2256850461180857
"CSc1nc(C)c(CCC(=O)[C@@H](C#N)c2ccc(F)cn2)c(=O)[nH]1
",2.1434,0.637597277976,3.4782827280562305
"CN(CC[NH+]1CCCC1)C(=O)Nc1cnc(-c2ccccc2)s1
",1.9525,0.884710592901,3.6674375915731448
"CC[C@@](C)([C@H](N)c1c(C)ccnc1N)[NH+](C)C
",0.28522,0.721161270367,4.540639018445404
"N#C[C@@H]1CN([C@H](C[NH3+])c2ccncc2)CCO1
",-0.41102,0.798433883908,4.219364771264013
"COc1ccc(NC(=O)c2cc(Br)c[nH]2)c(OC)c1
",3.0467,0.897756979573,2.00758450230536
"CC(C)Oc1ccc(/C=C/C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)cc1
",4.1589800000000015,0.5476260308690001,2.96648600369762
"[NH3+]CCN1C(=O)CC[C@H]2C[NH+](Cc3cc4ccccc4o3)CC[C@H]21
",0.0705,0.856534425946,4.947167297477088
"COCCNC(=O)c1nc(-c2ccc(Cl)cc2)no1
",1.7662,0.851469755067,2.0086617640373383
"C[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1
",2.6298,0.821361399559,2.0073494503413123
"Cc1csc(Cn2cc(C[NH2+]CC(C)C)nn2)n1
",0.81072,0.855092178087,3.7019158784806017
"Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2CCc2ccccc2)n(C)c1=O
",2.5905,0.314000297634,2.5964448193190144
"O=C(NCc1ccccc1OCCN1CCOCC1)C1[C@H]2CCCC[C@@H]12
",2.45,0.813108353351,3.137050816117563
"Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccccc4Cl)nc23)cc1
",3.46694,0.549154617645,2.317228711389893
"CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c([N+](=O)[O-])cc2C)cc1Br
",4.84462,0.35115663111900003,2.2570524107315943
"O=C(c1cccs1)[C@H]1[C@H](c2ccc(O)cc2)NC(=S)N[C@]1(O)C(F)(F)F
",2.7225,0.464764650251,3.718182326860342
"CC[C@](C)([C@@H](O)c1cnccn1)[NH+]1CCCCC1
",0.7475,0.842807177295,4.795900059223664
"O=C(NCCCC[NH+]1CCCC1)N1CCN(C(=O)c2cccs2)CC1
",0.6744,0.741446860967,3.3618484964506155
"CCOCCN(C)C(=O)[C@@H]1CSCN1C(=O)CC
",0.7928,0.6830981914990001,3.1196412598626075
"Cc1ccc(CNC(=O)C(=O)Nc2cccn(C)c2=O)s1
",1.01012,0.8422367622600001,2.3125669626072347
"CCc1noc(CC)c1CC(=O)N[C@H](c1ccccc1)C(C)(C)C
",4.2455,0.827622053235,3.0145372735107765
"C[C@@H](O)C[C@@H](C)CNC(=O)c1ccc(C#N)cc1
",1.69508,0.83667224404,2.7961236625111336
"Cc1cc(COC(=O)c2cccc(C#N)c2)no1
",2.2117,0.773151472535,2.1055032087973444
"CCC[C@@H]1CCC[NH+](Cc2ccccc2OCC(=O)N(C)C)C1
",1.7486,0.836915729305,4.0311474274377455
"O=C1/C(=C/c2ccc3ccccc3n2)Oc2cc(O)ccc21
",3.5566,0.67915395178,2.3294966744944485
"CCc1nnc2n1-c1nnc(CC)n1-c1sc3c(c1-2)CC(C)(C)OC3
",2.866,0.548051136072,3.3458159165666745
"Cc1ccc(C(=O)N2CC[C@]3(CCC[NH+](Cc4ccc(F)cc4)C3)C2)c(=O)[nH]1
",1.53362,0.85133019472,4.580155045193862
"O=C1[C@H]2CCCN2C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1
",2.4454,0.740275328801,3.446354922992452
"C[C@@H]([NH2+]C[C@@H]1CCCN1c1cccnn1)c1cccnc1
",1.165,0.906295736663,4.020671561210263
"CCCC(=O)Nc1c(S(=O)(=O)c2ccc(F)cc2)c(C)c(C)n1CC(C)C
",4.47144,0.674027328525,2.429356731068792
"O=C(CCc1cccc(F)c1)Nc1ccccc1NC(=O)c1ccccc1
",4.6493,0.6408522889720001,1.6958389795895012
"CCc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(C)cc5)no4)cnc32)cc1
",2.94632,0.432134086581,2.437872934371628
"N#CCCSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1
",1.98098,0.645235022265,3.552096100693316
"COc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.1781,0.770923533052,2.4611574286654214
"COc1ccccc1[C@@H](CNS(=O)(=O)c1cc(C)ccc1C)[NH+]1CCCCC1
",2.40044,0.746609689872,3.6614872465459936
"C[C@@H](OC(=O)C1=NC=C(Br)C1)C(=O)C1=c2ccccc2=[NH+]C1
",-0.8671,0.742492916733,4.522557445475842
"Cc1cccc(Cn2c(CNS(=O)(=O)c3ccc(Cl)s3)nc3cccnc32)c1
",3.98142,0.48213656595,2.392031775431894
"Cc1ccccc1OC[C@@H](O)C[NH+]1CCC[C@@H]1c1noc(C2CC2)n1
",1.4151200000000002,0.802864999628,4.415747762630744
"COc1ccccc1CCNC(=O)CSc1nc2cc(Cl)ccc2o1
",3.9408,0.611106866923,2.0922185438689507
"CCCS(=O)(=O)/N=C(\[O-])c1cn(C)nc1C(C)(C)C
",0.5643,0.609092978978,3.5249858352042662
"COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2CC(C)C)cc1
",4.2911,0.509874641805,2.2227305622551867
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)CCc1ccc(OC)cc1
",1.8845,0.8112280275139999,3.881769110078823
"Cc1cc(S(=O)(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)sc1C
",3.16934,0.8448514682080001,2.980257458093078
"CCCNC(=O)NC(=O)CSc1nc(C)c(C)n1CC(C)C
",2.4838400000000003,0.754177184217,2.3154292242010985
"COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ccc3ncccc3c2)C1
",4.8152,0.396553810713,2.9068396087326445
"O=C1c2ccccc2N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C1CC1
",4.0862,0.6114266761680001,2.9211939690540394
"C[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ccnc(Oc2ccccc2)c1
",3.1172,0.827980933486,2.8738479734807907
"CC(=O)N1CCc2[nH]c3cc([C@H]4CCCC[NH+]4Cc4ccc(F)cc4)nn3c(=O)c2C1
",1.3764,0.67430592404,4.558306685504643
"CC(C)Oc1cccnc1C(=O)N(C)CCCN1CC[NH+](C)CC1
",0.1612,0.791127115873,3.4619336076639566
"Cc1sc2nc(SCc3cc(=O)oc4cc(Br)ccc34)n(C)c(=O)c2c1C
",4.77304,0.237847742879,2.5411431926072527
"CCN(CC)C(=O)c1ccc(NC(=O)N(C)C[C@H](C)c2ccccc2)cc1
",4.436,0.752806064533,2.497724417372765
"COc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1
",3.1423,0.6807623427089999,2.1265046373813217
"O=C1CCCN1C[C@H]([NH2+]Cc1csc2ccccc12)c1ccccc1
",3.3284,0.713463080311,3.4615684443101387
"COc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2O)cc1OC
",2.8267,0.646152940789,1.9706739075892177
"CC[NH2+][C@H](C)c1ccn(CCc2ccccc2[N+](=O)[O-])c1
",2.2833,0.6284296845849999,3.766153731768737
"Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(N)=O
",0.21322,0.6695907174419999,4.669792800664091
"C[NH+](C)C1(CNC(=O)Cc2cccs2)CCOCC1
",0.1005,0.8264196416940001,3.5526797127552863
"COC(=O)c1nn(C)c(C)c1NC(=O)c1cc(Br)ccc1Cl
",3.18332,0.8104009577240001,2.2498289634449047
"CCCNC(=O)c1ccc(NC(=O)C=C(C)C)cc1
",2.7311,0.7956806600249999,1.8304758666014396
"Cc1ccc2nc(C[NH+](C)CC3CCCCC3)cc(=O)n2c1
",1.59792,0.939524461883,3.7332396149193015
"CCC(=O)Oc1cc(C)nn1-c1nc2ccccc2[nH]1
",2.37242,0.741985114373,2.518628345998726
"C[C@H](NC(=O)NCC(C)(C)N1CCOCC1)c1c(F)cccc1Cl
",2.9501,0.843572606579,2.9549547560282576
"O=C(Nc1ccc2c(c1)COC2)N1C[C@H]2CCCC[C@@H]2C1
",3.3707,0.843217380493,3.081464613319444
"CCNC(=O)c1coc(NC(=O)c2cccs2)n1
",1.7381,0.888159487202,2.3865366929602403
"O=C(CSc1cccs1)NCCc1ccc(Br)s1
",4.0231,0.758491911623,2.4047166094238683
"COC(=O)[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C)(C)C
",2.5714,0.842791898309,2.6762258947406496
"O=S(=O)(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
",3.2929,0.461111383874,2.2817639020587595
"C[C@H](NC(=O)CNc1ccccc1OC(F)(F)F)c1ccc(F)cc1F
",4.1527,0.718303890362,2.611218800903062
"O=c1c2ccccc2cnn1Cc1ccccc1
",2.4448,0.6844287196459999,1.65645025908335
"Cc1cccc(O[C@@H](C)CNC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)c1
",1.61502,0.858350150829,4.185801819634636
"CN(Cc1ccc(F)cc1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
",3.1548,0.834423629379,1.8813750087058447
"COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)cc1
",3.6528,0.8300424957070001,2.653652536284985
"CC[C@@H](COC)NC(=O)C1(c2ccc(F)cc2F)CCOCC1
",2.5542,0.871672818871,3.0191094304316537
"CC[C@H]1CCC[C@@H](NC(=O)c2csc(C#CCCO)c2)C1
",3.1806,0.8273037226469999,3.4546768961978565
"Cc1cccc(OCc2nnc(SCc3cc(F)cc4cccnc34)o2)c1
",4.93662,0.42232924343,2.402367831360904
"Cc1ccc(SCCNC(=O)COc2cc(C)on2)cc1
",2.5787400000000003,0.627474515273,2.2331305435090933
"Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc(N5CCOCC5)cc4)C3)nn2)cc1
",4.14372,0.597071830978,2.6864209325731463
"C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(OC(F)(F)F)cc1
",3.7472,0.661262647351,2.6569856689183204
"O=C1[C@@H](c2ccccc2)NC(=S)N1C1CCCCC1
",2.7771,0.836784548846,2.678883203255065
"CC(C)(C)C(=O)CSc1nnc(-c2cnccn2)s1
",2.7024,0.8039421434630001,2.6535363165288715
"CN1C[C@H](NC(=O)N[C@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)CCC1=O
",3.2615,0.8279069304699999,3.4616521036767387
"Cn1nccc1CNC(=O)Nc1cnn(C[C@H]2CCCO2)c1
",1.1173,0.8776580211489999,2.990203110798424
"COc1cc2cc(C(=O)[O-])n(Cc3ccccc3)c2c(OC)c1OC
",2.0789,0.689790871842,2.5941233240887307
"COCCC(=O)NCCc1ncc(C)s1
",1.1467200000000002,0.804348585711,2.354058393529192
"CN(C(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccccc1
",4.1899,0.516837173621,2.1149444623248748
"S=c1[nH]c2cccnc2n1[C@H]1CCCc2sccc21
",4.0810900000000006,0.658764128684,3.147872618839481
"CO[C@H](C(=O)[O-])c1ccc2ccccc2c1
",1.2772,0.783383572675,2.8151100078061533
"Cc1c(NC(=O)CN2CCCc3ccccc32)cccc1NC(=O)C1CC1
",3.73482,0.826355927579,2.0185910967031564
"CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c1
",3.954,0.6823467108600001,2.455998366650558
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccnc(N3CCCC3)n1)C2
",0.74562,0.917430679168,3.8688980727115743
"CCC[NH+]1CC[C@@H](NN)[C@H](C)C1
",-0.847,0.401617851108,5.875642808141659
"CC(=O)C(/C=N/[C@@H]1CCCCNC1=O)C(C)=O
",0.5201,0.584158818924,3.683161960452223
"Cc1cccc(C)c1NCC(=O)N/N=C\c1cccc(Cl)c1Cl
",4.17244,0.603604867811,2.185410446050758
"CN(c1ccccc1)S(=O)(=O)c1cncc(F)c1
",2.0458,0.857888656084,2.053728964453452
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1Cl
",2.72974,0.8351748860699999,2.3183810553931146
"CC1(C)Cc2ccccc2-c2nc(NN)n(Cc3ccccc3)c(=O)c21
",3.0779,0.557764289818,2.495364416698589
"Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2C(=O)[O-])c1=O
",-2.7121,0.62906468294,3.308426558618489
"CCCn1ccn(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1=S
",2.3012900000000003,0.384498446493,2.668016420402308
"Cc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(-c2ccc(Br)cc2)c1C#N
",4.94908,0.288646926503,2.6330397417279965
"CC(C)N(C)c1ccc(N[C@@H](C)c2ccoc2)cc1F
",4.4364,0.837324255922,3.0203455795975085
"Cc1cccc(C(=O)N(C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(C)(C)C)c1
",0.88144,0.893812590917,3.925373523401871
"C[C@H]1CN(C)c2ccccc2CN1C(=O)NCCOc1cccnc1
",2.5105,0.8679713503740001,2.843377384019078
"CNc1cccc(S(C)(=O)=O)c1
",1.1318,0.760614804612,1.8019646383309151
"C[C@H]1CCC[C@H](N(C)C(=O)c2ccccc2[N+](=O)[O-])C1
",3.2455,0.6184485790690001,2.863529560667613
"CN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@H]1c1cccc(F)c1
",1.8287,0.809036481131,3.334695920833603
"CC[C@@]1(C)CC2=C3C(=O)N=C(SC)N=C3S[C@@H]2CO1
",2.6451,0.743606777305,4.74509782161241
"Cc1ccccc1[C@H]([NH3+])c1cc(F)cc(Br)c1
",3.22792,0.867025055353,3.153548048831928
"N#Cc1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCC2
",4.2420800000000005,0.6970084510269999,2.6109937971559702
"COc1ccc(N2CCN(c3ncnc(Nc4ccc(Cl)cn4)c3[N+](=O)[O-])CC2)cc1
",3.512,0.443048137198,2.37838702253066
"COc1cc(F)cc(CNC(=O)N2CCO[C@@H](c3ccccc3F)C2)c1
",3.2565,0.893578725722,2.6991614585119166
"COCO[C@H]1[C@@H]2[C@@H]3C[C@H](C)[C@@]1(C)CCC2(C(=O)OC)C(=O)O3
",1.5164,0.4493664214,5.402625457587569
"CC[C@]1(C)CN(CCSc2ccccc2)[C@H](C)CC[NH2+]1
",2.605,0.839699953592,4.118216480064008
"COCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1
",4.1119,0.605876546389,2.0087857971559675
"CN1CCc2cc(C[NH+](C)[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)ccc21
",1.5071,0.920000447698,4.700672147309582
"N#Cc1ccc(N2CC[C@H](N3CCN(c4ncccc4F)CC3)C2=O)cc1
",2.01988,0.83684155228,2.902498263526612
"O=C(NC[C@H](O)c1ccco1)c1cccnc1
",1.138,0.8389746200660001,2.53668770613511
"CO[C@@H](C)c1nc(NN)cc(C(C)C)n1
",1.5930000000000002,0.5880972266350001,3.341193882030967
"Cc1cscc1[C@H](O)[C@H](C[NH3+])c1ccc(F)cc1
",2.2547200000000003,0.8777930142389999,3.895499009449909
"N/C(N[C@@H]1CCOc2ccccc21)=[NH+]\C[C@H](O)Cc1ccccc1
",0.0987,0.476426897768,3.618887728107353
"C[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)[C@@H]1CCCO1
",1.634,0.886092141421,3.0725143231367653
"[NH3+][C@@H]([C@H]1CCOC2(CCC2)C1)C12CC3CC(CC(C3)C1)C2
",3.1626,0.8213766025839999,5.675991335037705
"N#Cc1cccc(CN[C@@H](Cn2cncn2)c2ccccc2)c1
",2.68088,0.756916229731,2.676018409504051
"CCN1C(=O)S/C(=C/c2ccc(OC)cc2)C1=O
",2.7514,0.782411883566,1.937728656761145
"CC(C)SCc1cccc(NC(=O)N[C@H]2CCCC[C@@H]2CO)c1
",4.0008,0.709648171024,3.02263405465668
"CC1CCC2(CC1)CC(=O)NC(=O)[C@@H]2c1ccc(F)cc1
",3.1523,0.7961074449169999,3.494740244669845
"CCc1ccsc1-c1cnc([C@H](C)Cl)o1
",4.2653,0.7200789738779999,3.4746328930199777
"c1ccc(COc2ccccc2C[NH+]2CCS[C@@H]3COCC[C@@H]32)cc1
",2.5548,0.8886367142910001,4.187714608784591
"CCCn1nc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)ccc1=O
",2.3349,0.784193547169,2.388093556903071
"C[NH+](Cc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2)C1=O
",2.036,0.922166652246,3.6018978739143463
"C[C@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccc(Cl)cc1
",2.763,0.770456202628,3.605667210977424
"Cc1nc(C[S@](=O)Cc2ccc(C#N)cc2)sc1C
",3.08052,0.8586475343500001,3.124305280046197
"COC(=O)N1CCc2ccc(Br)cc2[C@H]1C(=O)Nc1cccc(C(C)=O)c1
",3.956,0.72157973097,2.7484191866035346
"CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(C)cc1
",3.45422,0.837817302644,2.662153955834304
"CNC(=O)c1ccc(Cl)c(NC(=O)CCCOc2ccccc2)c1
",3.4973,0.7370106979180001,1.7302169668859475
"Cc1ccc(-n2ncc(C(=O)Nc3ccccc3F)c2C2CC[NH2+]CC2)cc1C
",3.32134,0.70147882377,3.0199057000198355
"CC[NH+](C1CCCCC1)[C@H]1Cc2ccc(OC)cc2[C@@H]1O
",1.8908,0.893306082094,4.382577454578579
"C=CCC/C([O-])=N/S(=O)(=O)c1cccs1
",1.1618,0.448733791081,3.3509924058583254
"CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(C)o2)N3)C1
",3.01822,0.849738623541,3.3029246212888506
"O=C(C1CCC1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
",2.3346,0.8303551360279999,2.1552879094220803
"CCCC[C@@H](C(=O)OC)[C@H](O)c1ccc(Br)cc1F
",3.6010000000000004,0.789002007087,3.0861254319598874
"[O-]c1c(F)cc(C[NH2+][C@@H]2CCC[C@@H](O)C2)cc1F
",0.4053,0.8411975542929999,4.8762276248345255
"CC[C@H](C)N(CCOC)c1cncc(C[NH3+])n1
",0.4698,0.76637931627,3.819415479273825
"CC(C)[C@@H](C)CC(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1
",0.6397,0.736844175463,4.417321676417637
"CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2ccccc2)[nH]c1=O
",2.5958,0.5943432860100001,2.321695044662663
"O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1
",3.0504,0.7854690356209999,1.9369948226453972
"c1[nH+]cn(C2CC2)c1CN[C@@H]1C[NH+]2CCC1CC2
",-0.5962,0.7640841294600001,6.2708956768859565
"CC(C)c1nn(C)c(Cl)c1[C@@H](O)c1occc1Br
",3.6341,0.908541980128,3.5873752276805053
"C[C@@H](CNC(=O)NC[C@H]1CCCN(c2ncccn2)C1)Sc1ccccc1
",3.173,0.7063790477699999,3.129399208392414
"CCOC(=O)C1(c2n[nH]c(-c3cccs3)n2)CCCC1
",2.9081,0.8720465583429999,2.843226670723002
"CC[C@H](CC[NH3+])CNc1nccs1
",1.2132,0.733826296088,3.9007490579344215
"Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)[O-])CC2)cc1Cl
",-0.36828,0.826016601471,3.825084999742515
"O=C(CN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1)NC1CC1
",2.0534,0.839213891935,2.213058928484335
"Cc1ccc(C(=O)N2CCCC[C@H]2C)cc1[N+](=O)[O-]
",2.91782,0.602497383447,2.3791765706568957
"C[C@H](CO)[C@@H](C)Nc1ccc(S(=O)(=O)C(F)F)cc1
",2.1117,0.846112913954,3.137486680828665
"Cc1cc(F)ccc1NC(=O)CN1C(=O)CCCc2sccc21
",3.50362,0.913898018031,2.208844861731229
"Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
",4.9176199999999985,0.378841017073,2.5644956921090447
"O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc([N+](=O)[O-])cc1
",3.3313,0.468459637178,2.260987761328781
"Cc1cccc(-n2nnnc2SCC(=O)c2c(C)[nH]c3ccccc23)c1
",3.73544,0.419355367476,2.2474547202328914
"O=C([O-])c1ccc(CSCc2ccccc2Cl)o1
",2.7299,0.841286560151,2.613409996127661
"C[C@H](NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1
",2.91068,0.817243548809,2.8337498161002745
"Cc1cc(C(=O)N(C)[C@@H](C)C(C)(C)C)sc1C#CCCO
",3.29702,0.85546956286,3.5528051528899898
"COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)NC(C)(C)C)cc2)[nH]1
",1.4094,0.837143215026,2.458506176771083
"COCC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2ccccc2C)C[C@@H]1C
",3.37882,0.6175962538040001,3.027033574245785
"COc1cc(NC(=O)NCCCSC)c(OC)cc1Cl
",3.2318,0.7458771315289999,2.0672254457410872
"COc1ccc(NC(=O)c2ccccc2F)cc1NC(C)=O
",3.045,0.901523974316,1.63600053247049
"Cc1c(S(=O)(=O)N2CCCC2)cnn1C
",0.51302,0.757155450114,2.1775984096106704
"COc1ccc(NC(=O)NC[C@@H](C)C[C@H](C)O)cc1OC
",2.2323,0.722435140172,2.7361070581411755
"C[C@@]1(C(=O)Nc2ccc(Br)c3cccnc23)Sc2ccccc2NC1=O
",4.4389,0.567025975958,3.0039452422957007
"CNC(=O)/C(C#N)=c1/s/c(=C\c2c(F)cccc2Cl)c(=O)n1CCOC
",0.59778,0.818153592516,2.8004385902220577
"O=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)Nc1cc(Cl)ccc1O
",3.3136,0.613948588734,2.313782225187632
"CN1CCO[C@H](CN2C(=O)C(=O)c3cccc(F)c32)C1
",0.6856,0.7599276677410001,2.972359800376731
"CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4)CC3)C2=O)cc1
",2.9295,0.7003685517470001,2.5202707396933324
"Cc1c(C[NH2+][C@H]2CCN(CC(F)(F)F)C2)oc2ccc(F)cc12
",2.58032,0.8716933413299999,3.9316899592778083
"CS[C@@H](C)C(=O)Nc1cc(-c2ncco2)ccc1C
",3.3400199999999995,0.913083562375,2.779940983964922
"COc1cc(OC)c2nc(C(F)(F)F)cc(Cl)c2c1
",3.9242,0.8119342260979999,2.261750300990581
"COc1ccc(-c2cc(NC(=O)c3oc4cc(C)c(Cl)cc4c3C)on2)cc1OC
",5.62754,0.434298895331,2.4569982085623656
"O=C(Cc1ccc(Cl)cc1)NNC(=S)Nc1cccc(Br)c1
",3.6628,0.5308074304029999,1.9138625631420911
"COC(=O)C(C)(C)NCC(=O)N(C)Cc1ccc(Cl)s1
",1.9011,0.818907090919,2.5808458389328024
"CCCN[C@H](c1cc(F)ccc1F)C(OC)OC
",2.6244,0.761115919523,3.0130852159065626
"C[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(C(N)=O)CCCC2)CC1=O
",1.5104,0.8567291626989999,3.1611824240302404
"O=S(=O)(Nc1nc2c(F)cc(F)cc2s1)c1ccc(F)cc1F
",3.6535,0.704561397377,2.3248254872595466
"CN(C)C(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1
",5.0154,0.550586793946,2.374646597917101
"CNC(=O)[C@@H](C#N)C(=O)CCc1cccc(OC2CCCC2)c1
",2.39548,0.784068857122,2.8898615421180445
"Cc1cc([C@H]([NH3+])CO)c([O-])c(F)c1F
",-0.37788,0.712791350583,4.5587682719961125
"C[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)N1CCCc2ccccc21
",2.7512,0.695729165168,2.8432348412141124
"CN(CC[NH+]1CCCC1)C[C@@H]1CCC(C)(C)C1=O
",0.6022,0.7906018507629999,4.895771112295887
"COc1cc(C)ccc1NC(=O)NCc1nnc2n1CCC2
",1.86302,0.908803461456,2.1971079725713736
"Cc1ccccc1[C@@H](C)NC(=O)C(=O)Nc1ccc(N(C)C)c(C)c1
",3.18534,0.828912480785,2.52857172791048
"CCCCn1nccc1NC(=O)c1cc(S(=O)(=O)N(C)C)oc1C
",2.08722,0.824333311464,2.691330318782919
"CSCc1ccnc(NC[C@](C)(O)c2ccc(F)cc2)c1
",3.4033,0.841204975885,2.8731964957843825
"CC(C)[NH+]1CCC2(CC1)CNC(=N)N2c1ccccc1Cl
",1.51027,0.782736948367,4.6621125322902515
"CN(CCCS(C)(=O)=O)C(=O)CC1(O)CCCCC1
",0.9648,0.802343481204,2.62529328741592
"[NH3+][C@@H]1CCC[C@@H]1Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
",1.046,0.574232443703,3.879804014161999
"O=C(N[C@H]1CCCCC[C@H]1C(=O)[O-])c1cc(F)ccc1Br
",2.0168,0.8460702553139999,3.2129640314763703
"COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1
",2.4749,0.655882979594,2.027585747037172
"C[C@@H]1CC[NH+](CC(=O)NCC(=O)N2CCCC2)[C@H](C)C1
",-0.5717,0.755179080812,4.3840290800872985
"COc1ccc2cc(/C=C3\C(=O)NC(=S)N3C(C)=O)c(N3CCOCC3)[nH+]c2c1
",1.1032,0.60719738165,3.720892688875823
"CCCC[NH2+][C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
",1.7957,0.7431116101649999,4.157680962354148
"CCC(=O)NCC(=O)Nc1ccc(C(C)=O)c(C)c1
",1.66232,0.798933578792,1.8674362738412589
"Cc1ccc([C@H]([NH2+]Cc2ncn(C)n2)C2CC2)cc1
",1.33822,0.888047408462,3.9254238093156713
"C[C@@H]1O[C@@H](Nc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O
",-0.1658,0.462835862532,3.605040603614945
"c1ccc([C@H]([NH2+][C@@H]2CCCN(c3cccnn3)C2)C2CCCC2)cc1
",2.9403,0.904014284993,3.864541588865405
"NC(=O)[C@H]1CN(C(=O)c2cc3cccc(Cl)c3o2)CCO1
",1.4125,0.918088403332,2.8773691163841217
"COc1ccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(OC)c1
",4.3603,0.742607204536,1.9798671357045308
"CCCc1cc(NC(=O)C[C@H]2c3ccccc3CCN2C(C)=O)n(C)n1
",2.8471,0.8912406361149999,2.933140568812945
"Cc1ccc2ccc(Cl)nc2n1
",2.5916200000000003,0.578386288262,2.1930126021318195
"COc1ccc(C(=O)NCC(C)(C)c2ccc(C)cc2)c(OC)c1OC
",3.72842,0.7969172974330001,2.0883718513271496
"CC(=O)N(C)c1cccc(Nc2snc(Cl)c2C#N)c1
",3.39448,0.924696995456,2.757899291894935
"C[C@@H]1CCCN(c2cc(Br)ccc2/C=C/C(=O)[O-])C1
",2.4485,0.802417251989,3.225288153776241
"C[C@H](CNC(=O)[C@@H]1CCO[C@@H]1C)Oc1ccccc1Cl
",2.6485,0.905502215839,3.3367455636037815
"NC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
",3.3892,0.456105423395,2.1040620441382654
"C=CCN(CC(=O)[O-])C(=O)N[C@H](C)c1ccccc1
",0.6951,0.779317553191,3.0233875174024565
"CCn1c(C[NH+](C)Cc2cc(C)on2)nc2c(F)cccc21
",1.70662,0.786546009348,3.87583263158006
"CCSc1nnc(Sc2cc(OC)cc(F)c2[N+](=O)[O-])s1
",3.8572,0.431685660952,2.793138315392381
"O=C(CNC(=O)Nc1ccccc1N1CCCC1)Nc1ccc(F)cc1
",3.1861,0.7590620451350001,1.8375531817713515
"Cc1cc(C)c(S(=O)(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c(C)c1
",2.38606,0.748859579463,2.3582503061366107
"COc1ccc(-c2nc(SCCn3cccn3)nc([O-])c2C#N)cc1
",2.08628,0.496522465905,2.8847550823304893
"O=Cc1ccc(OCc2ccn(-c3ccccc3)n2)cc1
",3.2638,0.661685503361,1.9802639678267118
"O=C(c1ccco1)N1CCCSC[C@@H]1CN1CCOCC1
",1.5595,0.855451607706,3.0066896193912296
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C2(c3ccccc3)CCOCC2)C1
",0.9166,0.8800286374299998,3.9589775941940655
"C[C@@H]1CCN(C(=O)NCC2(c3c(F)cccc3F)CC2)C[C@H]1O
",2.4087,0.8971689912,3.361977993794465
"Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c1
",2.94574,0.76849969537,2.0434505902815268
"COc1ccc(OC)c(NC(=O)[C@@H](C)SCc2ccccc2Cl)c1
",4.6176,0.7430244052949999,2.3468823731872193
"C[C@H](C(=O)[O-])[C@@H](C)Nc1cccc2ccccc12
",2.0262,0.896404320377,3.1564550094499086
"O=C(NCCC[NH+]1Cc2ccccc2C1)c1cccc(Cn2cccn2)c1
",1.65,0.6342370635100001,3.1320086541457126
"Cc1ccc(O)c(C(=O)N(C)Cc2ccc(Br)cc2)c1
",3.73532,0.902370181275,1.8284397114753543
"CCO[C@H](C)c1nc(CC(=O)N2C[C@H]3C[NH+]4CCCC[C@@H]4[C@@H]3C2)cs1
",1.3087,0.866602831735,5.05157027516938
"Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)Nc2cn[nH]c2)o1
",3.3162199999999995,0.87404975159,3.479059973120933
"COC(=O)c1cccc(OC)c1OCc1cc(C)nc2ccccc12
",3.91742,0.638592174642,1.9991545947898608
"C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)Nc3nccs3)cc2)CC1
",0.6865,0.763771699848,3.1235300823304883
"COc1ccc(OC)c(/C=C\C(=O)c2ccc(C)cc2)c1
",3.90832,0.595500600899,1.7742279750605916
"CC(C)[C@@H](NC(=O)c1nccn2ccnc12)c1nc(C2CC2)no1
",2.1168,0.7738712777860001,3.3069118930089245
"C[C@H]1CN(CCCCNC(=O)c2cccc(Cl)c2Cl)C[C@@H](C)O1
",3.6126,0.7691835155760001,2.8558381929702907
"CC(C)(C)c1ccccc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
",4.333,0.5794873596019999,1.9936632763104212
"Cc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccncc3)c2)cc1
",3.96402,0.621640940065,1.8100235949741168
"CC[C@H]1C[NH2+][C@H](C(C)(C)C)CN1CC1C(C)(C)C1(C)C
",2.7409,0.838658213022,4.799415813238571
"CC1(C)[C@@H](C(=O)NCCc2ccccc2)CC[C@@]1(C)C(=O)[O-]
",1.5377,0.90506511148,3.286497402183212
"COC(=O)CCC(=O)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.3262,0.765223942508,3.0190192038901635
"C[NH2+][C@H](c1ccn(CCC(=O)NC2CC2)c1)C1CC1
",0.8011,0.7623652397380001,3.9092437415846586
"COCc1nc(C(=O)Nc2cccc(NC(=O)OC)c2)cs1
",2.7201,0.879295614031,2.0929893621495346
"CCC[NH+]1CCCN(C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)CC1
",1.22932,0.871002120399,3.743664006092657
"O=C(Cn1cccn1)N[C@H](Cc1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(F)cc1
",1.8059,0.623709811825,3.162269941853836
"Clc1cccc(/N=C(/c2ccccc2Cl)N2CCOCC2)c1
",4.4039,0.57446835609,2.287367587955988
"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21C
",3.7194,0.715045433355,4.46068761600564
"C[C@@H](CNC(=O)NCc1ccc(Cn2cncn2)cc1)c1ccsc1
",2.9908,0.677337749955,2.8090017254310897
"C[C@@H](c1nc2ccccc2n1Cc1c(F)cccc1Cl)[NH+]1CCCC1
",3.6168,0.736442822839,3.708090845557539
"Cc1nc(C2CC[NH2+]CC2)cc(N2CCC[C@]3(CCC[NH+](C)C3)C2)n1
",0.12092,0.8217637839859999,5.643703020164112
"Cc1ccc(Cl)cc1NC(=O)CN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1F
",3.50102,0.727342444806,3.515580934877504
"Cc1ccc(NC(=O)CN2CCO[C@@H](C(N)=O)C2)cc1C
",0.42804,0.860063706847,2.5185509353833577
"C[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)NCc1ccc2c(c1)OCO2
",3.0695,0.798482692064,2.552016648897244
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1CC(=O)c1cccc(F)c1
",0.7598,0.8390121204880001,4.534269305651208
"C#CCNCC(=O)N[C@H](C)Cc1ccco1
",0.5496,0.5540948309570001,2.9927038539599984
"COCc1cc(NC(=O)N[C@H]2C[C@H]2C)ncn1
",1.1529,0.8323117318350001,3.1871555859204808
"CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1
",2.90818,0.844197372684,1.972232814942117
"CC[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H]1N1CCOCC1
",0.424,0.771596998535,3.6295454414397694
"Cc1cc(C)c(NC(=O)CSc2nncn2-c2ccccc2F)c(Cl)c1
",4.40744,0.627479024386,2.2595158962076027
"Cc1cccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1
",4.31042,0.5290179000240001,2.189760192973271
"C[C@@H]1CCCC[C@H]1n1ccc2nc3ccn(CCc4ccccc4)c(=O)c3cc2c1=O
",4.7053,0.435419547461,3.1665592870603927
"CCc1nnc(CSCc2cc(Cl)c3c(c2)OCCO3)n1C
",3.2355,0.823422557456,2.7071629176263183
"Cc1ccc(CNC(=O)CC[NH+]2CCC[C@H](c3nccn3C(C)C)C2)cc1
",2.24122,0.788323689573,4.118911235605706
"CC[NH+](CCC(=O)[O-])[C@@H]1CSCC(C)(C)C1
",-0.4371,0.741480346555,5.69345303912833
"Cc1ccsc1[C@@H](O)[C@]1(C#N)CCc2ccccc21
",3.4977,0.886160183704,3.734721962879947
"Cc1ccc([C@@H]([C@H](C)[NH3+])N(C)C[C@@H]2CCC[NH+]2C)s1
",0.33692,0.8210922332449999,5.5716198371022
"C[NH2+][C@H](c1ccc(C)s1)[C@@H]1CCO[C@@H]1C
",1.71582,0.840606011397,4.80472277712615
"Cc1nc(CNc2c(Cl)cc(Cl)cc2Cl)sc1C
",5.3322400000000005,0.797891552684,2.3830097745005503
"COCCn1nnnc1[C@H](c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
",3.14922,0.423253258229,2.886935026081254
"COc1ccc(C#N)cc1NC(=O)N1CCc2sccc2[C@H]1C
",3.77958,0.88540901107,2.812751246260058
"[NH3+]C1(CC(=O)NCc2ccccc2[N+](=O)[O-])CCC1
",0.7657,0.616429865326,2.844269949441676
"CCCOc1cn(-c2ccccc2)nc1C(=O)N(C)Cc1ncnn1C
",2.0618,0.651822619047,2.511845081979253
"Cc1cccn2c(=O)c(C(=O)Nc3cc(C(=O)N(C)C)ccn3)cnc12
",1.35202,0.776645713806,2.3675641048482774
"CO[C@H]1CCC[C@H](OC(=O)Cc2csc(Cc3ccccc3)n2)C1
",3.7772,0.725504066891,3.039499376459002
"CSc1ccc(Cl)c(C(=O)N[C@@H](CO)C(=O)[O-])c1
",-0.0975,0.76154744829,3.0450329199881967
"Cc1cc(F)ccc1[C@H](O)C1(C[NH3+])CCOCC1
",1.20622,0.861808415232,3.76288157383435
"COc1ccc(C[NH2+]Cc2cnn(C)c2C)cc1C[NH+]1CCCCC1
",0.56952,0.786291151449,4.283126236176641
"[O-]c1nc2sc3c(c2c2nc(-c4ccc(Cl)cc4)nn12)CCCC3
",3.6118,0.509521504978,2.7934139028911176
"CCCC1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(OC)c3)C(=O)N=C2S1
",4.47277,0.366012159061,2.697040052842288
"CC(=O)N(CCc1ccccc1)CC(=O)NC1(c2cccc(Cl)c2)CC1
",3.5365,0.791014589414,2.2789820711285707
"CSCC[C@@H](C)N(C)c1ccc([N+](=O)[O-])c2cnccc12
",3.7208,0.5840454875819999,3.1332127390968867
"COc1ccc2c(c1)=[NH+]C(=O)[C@H](/C=C1/SC(=S)N(C)C1=O)C=2
",-1.2937,0.569093466446,4.337236011964879
"Cc1nnnn1-c1cccc(NC(=O)CCCO)c1
",0.68172,0.839892995806,2.1080745845501583
"COC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2ccccc2)cc1
",1.8317,0.822860726498,3.6685614350192517
"CNC(=O)c1ccc(CN2CCN(c3ccccc3OC)C(=O)C2)o1
",1.4966,0.8989888208140001,2.262931626209145
"Cc1nn(CN2CCO[C@@H](C(N)=O)C2)c(C)c1Br
",0.40604,0.894971511517,3.1057329396114315
"N#C[C@@H]1CN(C(=O)c2nnn[n-]2)CCO1
",-1.80662,0.566938618807,4.832061592227747
"Cc1ccc([C@@H](C)Nc2ccccc2C(=O)[O-])cc1F
",2.67072,0.926925273237,2.7532079572198866
"C[C@@H]1CCN(C(=O)COC(=O)c2sccc2S(N)(=O)=O)c2ccccc2S1
",2.4698,0.752377668196,3.0388487250650726
"CN(CC(C)(C)O)c1cc(C(F)(F)F)ccn1
",2.3075,0.8926956518060001,2.6428746237985976
"Cc1ccc(NC(=O)NC(=O)Cn2nnc(-c3cccs3)n2)cc1C
",2.36674,0.7476756216580001,2.2927944647790266
"[NH3+]CC[C@@H]1CCC[NH+](Cc2ccc(C3CC3)cc2)C1
",0.9909,0.8026116900589999,4.795910261248245
"CCc1cc(N2CCO[C@H](c3ccc(Br)cc3)C2)nc(-c2ccncc2)n1
",4.4414,0.592121457395,2.8918586335363483
"Nc1cc(Br)ccc1C(=O)N(CC1CCCCC1)C1CC1
",4.2162,0.79314371692,2.2456683922705007
"CC(C)(O)CC[C@@H](C(=O)[O-])[C@@H]1CCS(=O)(=O)C1
",-0.6617,0.7408003397990001,4.152480976487362
"CSc1ccc(O[C@H](C)C(=O)N(C)c2cccc(C)n2)cc1
",3.54222,0.772658647194,2.741164889644578
"CN(C(=O)NC[C@H]1COc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1
",0.6549,0.889208693463,3.2123093209288687
"Cn1ncc2c(-n3cnc(-c4ccc(F)cc4)c3)ncnc21
",2.3551,0.5696810081139999,2.4590966744944485
"O=C(NNc1cccc(F)c1)c1cccnc1OCC(F)F
",2.6215,0.802605038776,2.3587908509832833
"N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)NC[C@@H]1CCCO1
",3.68108,0.6210051677399999,2.624605434876946
"CCOc1cccc(/C=N/c2cc(CC)ccc2O)c1O
",3.8095,0.795958015209,2.385509852505182
"CC(C)Oc1ccc([C@H](C)NC(=O)N2CCCN(c3nccs3)CC2)cc1
",3.9132,0.815579312111,2.6992412205695686
"O=C1CC[C@H](C(=O)Nc2ccc3c(c2)C(=O)N2CCCC[C@H]2CCO3)N1
",1.6809,0.849813239506,3.1348213806139618
"CC[NH+]1CCC[C@H]1CN(C)C(=O)c1cccc(C#N)c1
",0.69748,0.892165514335,4.2547710491791015
"CC(C)C[NH+](CC(N)=O)[C@@H]1CCC[C@H](C2CC2)C1
",0.9814,0.738648355468,4.779977925758418
"COc1ccc(C(=O)N2CCC[C@@H](C)C2)c(O)c1
",2.2729,0.8761325189799999,2.290863727680504
"Cc1ccnc(N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)n1
",3.18762,0.8318322042790001,2.8640311905200058
"COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)cc1
",2.9221,0.8335414133310001,1.6457398074343337
"CCC[C@@H](NC(=O)c1ccc(Cl)c(OC)c1)C(=O)OC
",2.4201,0.8194204462219999,2.274388097080028
"C[C@H](C(=O)OCc1cccc(F)c1)S(=O)(=O)c1ccc(F)cc1
",2.8704,0.615479478027,2.4511021845525343
"CCOC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)sc2c1[O-]
",4.2324,0.624827672027,2.9716873565779807
"O=C(c1cc(F)c(F)cc1[N+](=O)[O-])N(CCC(F)(F)F)C1CCC1
",3.8201,0.445529543809,2.5486108259680407
"Cc1cccc([C@H](O)CN[C@@H](C)c2ccc(N3CCOCC3)cc2Cl)c1
",3.86922,0.7793596119159999,2.907262661279244
"CN(c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1F)C1CCCCC1
",4.5917,0.482953062346,2.4143999652017207
"Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](C)[C@H]1CCCO1
",2.81082,0.935456114823,3.1114956439414545
"COc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc(Cl)c1O
",0.5077,0.860160731277,3.804307335980521
"COC(=O)[C@@H]1C[NH+](CC(=O)Nc2cc(C)no2)C[C@@H]1C
",-0.75468,0.741512750062,4.751126133034352
"Cc1ccc(CC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1O
",2.57192,0.8163735881640001,2.603902359430707
"CNC(=O)c1ccc(CN(C)C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1
",2.30022,0.742251266066,2.2779924233764834
"C[C@@H](C#N)CNC(=O)C(=O)Nc1ccc(Cc2nnc3ccccn23)cc1
",1.5344799999999998,0.6749093442209999,2.881384677113024
"Cc1ccccc1OC[C@H](O)C[NH+]1CCc2cc(F)ccc2C1
",1.51502,0.885177057123,3.9342726990891705
"Fc1ccc2nc(CN3CCC[C@H](c4nncn4C4CC4)C3)oc2c1
",3.2729,0.7166059110780001,3.1260217465059057
"Cc1ccc(OCCC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
",3.84492,0.678650569004,1.9316508146803315
"COc1ccc(NC(=O)c2cccc(C)c2C)cc1S(=O)(=O)N1CCOCC1
",2.58524,0.825932017008,2.023840089041361
"Cn1cnnc1-c1cccc(NC(=O)c2cccc(C#N)c2)c1
",2.60608,0.8034995237010001,2.1151187939528544
"COC(=O)c1ccc(C)c(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1
",3.17512,0.620548543353,3.31166399146212
"CCC[C@H](CS)Cn1cnc2cc(C)c(C)cc21
",3.99924,0.777946364311,3.0815095738343503
"Cc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccc(C(C)C)cc3s1)nn2C
",4.22732,0.543401374075,2.3894832843076337
"NS(=O)(=O)c1ccc(C(=O)OCC(=O)c2sccc2Br)o1
",1.7907,0.6149247825999999,2.5961294503916843
"Cn1c(CCNC(=O)c2ccc(-n3cccc3)nc2)nc2c(F)cccc21
",2.8706,0.58842880443,2.445633062429737
"CCOC(=O)c1nc(-c2ccc(C)cc2)c[n+]([O-])c1N
",1.4493200000000002,0.524046411666,2.6076005506361937
"Cc1nc(-c2cccc(C[NH2+][C@@H](C)c3ccc4ccccc4n3)c2)n[nH]1
",3.15292,0.576052884828,3.4914347871036657
"CC(C)n1cnc2nc(CSc3ccccc3NC(=O)Cc3ccccc3)cc(=O)n21
",3.9454,0.431365705514,2.6242931590907284
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1ccccc1Cl
",3.9639,0.641824301764,2.039600005588868
"CC[NH+]1CCC[C@H]1CN(C)c1ccc([C@@H](C)[NH2+]C)cc1Cl
",1.0976,0.8182822255259999,5.394125889591842
"CC[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",-0.59,0.768230410649,3.4604917255270515
"Cc1cccc(O[C@H](C)CNC(=O)NCC(C)(C)O)c1
",1.83242,0.74932007521,2.6817393791313098
"CC[NH2+][C@H](C)c1ccnc(Oc2ccccc2Cl)c1
",3.1716,0.8986461840909999,3.4783007323925936
"C[C@@H](NC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1
",3.0267,0.651159633315,3.1159665250531012
"COCc1ccc([C@H]2N=C3C=NN(C4CCCCC4)[C@H]3N2)o1
",2.4290000000000003,0.927520002428,4.231290774964277
"O=C(NCC[NH+]1CCCCC1)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
",0.9541,0.755207818856,4.025093731043496
"COc1ccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1OC
",5.227119999999998,0.415512915787,2.378708249056942
"O=C(c1cn(C2CCCCC2)nn1)N1CCC([NH+]2CCOCC2)CC1
",0.303,0.873358023186,3.6665098640352696
"COc1ccc(S(=O)(=O)NCc2cccnc2)cc1-c1noc(C2CCCCC2)n1
",3.6664,0.595238904814,2.379408250244822
"CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)NC(C)C)nc12
",1.808,0.551906691941,2.5936073272408304
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCCN(c3nccs3)CC2)c1C
",1.65704,0.786505436784,4.341280072921654
"CCC[C@H](C#N)NC(=O)c1sc(C2CCCC2)nc1C
",3.5312,0.881076736002,3.0779490860910173
"CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(C)cc3)cc21
",4.408919999999998,0.834664666414,2.1604127310687904
"Cc1ccc([C@@H](O)C[NH2+]C[C@@H]2CNc3ccnn3C2)cc1
",0.53022,0.766206074848,4.482232696954474
"N#Cc1c(NC(=O)[C@H]2CCCCC[C@@H]2[NH3+])sc2c1CCC2
",2.23778,0.823647431622,3.694822280813241
"CCc1nn(C)c(CC)c1CN[C@@H]1CCOc2c(Cl)ccc(Cl)c21
",4.4651,0.8100727278200001,3.4063755993640275
"C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(C(=O)C2CC2)CC1
",2.8746,0.880078568392,2.4535120986856
"CC(=O)[C@@H]1[C@@H](c2cccc(C)c2)NC(=O)N[C@@]1(O)C(F)(F)F
",1.80502,0.783866585877,3.5478165016779943
"O=C(CN1CCN(C(=O)c2cccnc2SC(F)F)CC1)Nc1ccccc1C(F)(F)F
",3.8116,0.494080859369,2.39462881240458
"COc1cc(C[NH+](C)C2CCS(=O)CC2)cc(Br)c1O
",1.0891,0.853413151203,4.374411313863243
"Cc1occc1C(=O)N(C)CCOc1ccc(Cl)cc1
",3.3924199999999995,0.831705202035,2.0141842019848437
"CC1=NN(c2ccccc2)C(=O)/C1=C(\C)NCCc1cccs1
",3.5769,0.8332044203710001,2.364116696050756
"NS(=O)(=O)c1ccc(CC[NH2+][C@@H]2CCS(=O)(=O)C2)cc1
",-1.3730000000000002,0.736978038909,3.767124041135971
"COC[C@@H](C)N1C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2C1=O
",2.55592,0.7958652466060001,2.5639016481419947
"CC1CCC(NC(=O)[C@]2(C)CCC(=O)N2CCc2ccccc2)CC1
",3.3051,0.876777685824,2.788711620205428
"O=C(Nc1cccc(F)c1F)NC1CC1
",2.2487,0.7769191973430001,1.826287715426805
"C[C@@H](CC(=O)O[C@H](C)c1nc2ccccc2[nH]1)C1CC1
",3.6033,0.824629129833,3.071315554673607
"COc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)cc2OC)cc1
",1.8758,0.852687982063,2.2247357432188952
"CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCN(c3ccccc3)CC1)c1nc(C#N)c(C#N)nc12
",2.89786,0.7264825721770001,4.3430036785426935
"Cc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1NC(=O)c1ccco1
",2.31262,0.8663240468160001,2.6729189065835843
"CCc1ccccc1OCC(=O)NC[C@](C)(O)c1ccc(F)cc1
",2.7908,0.81510676486,2.5026454041860706
"C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[NH+]1CCC(C)(C)C1
",0.2673,0.883657540936,4.0747545412941655
"C[C@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc(C5CC5)n4Cc4ccccc4)[nH]c(=O)c23)C1
",5.4799,0.361399031056,3.3917085316901225
"C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)OC1(C2CC2)CC1
",3.1147,0.812626426869,3.1979111740031034
"CCS[C@H]1CCCCN(Cc2cncs2)C1
",3.2507,0.809179651093,3.2630590749092616
"COc1ccccc1[C@@H](C#N)NC(=O)CCOc1c(C)cccc1C
",3.46202,0.820995879816,2.6530683730300684
"CC(=O)N1CCc2cc(CNC(=O)Cc3ccc(F)cc3)ccc21
",2.5936,0.936281809969,1.952897736116716
"O=C1c2ccccc2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2=O)cc1
",3.0227,0.735800198874,3.9584926703897967
"CCn1ncc2c1CCC[C@@H]2[NH2+][C@@H](C)C(=O)Nc1ccc(Cl)cn1
",1.9194,0.871418031558,4.122704993782856
"COc1ccc(CN(C)C(=O)N[C@H]2CCCc3c2cnn3C)cc1OC
",2.6563,0.8888708554870001,2.8294802948403426
"C[C@@H](C[NH2+][C@@H]1CSCC(C)(C)C1)C[NH+]1CCCC1
",0.3963,0.7586180090889999,6.21255978773045
"N#Cc1c(NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)sc2c1CCCC2
",2.69378,0.381230905359,2.6894183976755794
"C[NH2+]C[C@@H](C)C(=O)NCCCC(C)C
",0.3681,0.587063142069,3.72376245079029
"CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccnc2)[C@H]1c1cccs1
",4.3962,0.6168683356620001,3.167355877376865
"CCOC(=O)c1[nH]ncc1CN1CCO[C@@H](c2ccccc2F)C1
",2.299,0.8520137990350001,2.9022984167153965
"O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
",3.9425,0.30339210396,2.967065660463401
"COc1c(F)cc(C[NH+]2CCC[C@@]3(CCC(=O)N(C4CC4)C3)C2)cc1F
",1.9233,0.889916505537,4.858178006854713
"Cc1cc(C)c(C[NH3+])c(N2C[C@@H]3CCCC[NH+]3C[C@@H]2C)[nH+]1
",-0.49466,0.788502795617,6.232108432414303
"O=C(CCN1C(=O)COc2ccccc21)NCCn1cnc2ccccc21
",1.9682,0.7294633190150001,2.2582626706987803
"CCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1OC
",3.72652,0.654073751756,1.8998320806661404
"CCC[C@H]1NC(=O)N(C[C@H](CS)C(C)C)C1=O
",1.9089,0.568010884426,3.6288806268370113
"COc1cc2cc(C(=O)N3CCCC3)[nH]c2c(OC)c1OC
",2.4297,0.941894885113,2.249383903092463
"N#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)Nc1nccs1
",3.2901800000000003,0.6655317240559999,2.3883925879559875
"O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1
",4.505,0.639340327121,2.127512784769088
"CC(C)CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
",3.6995,0.710896814771,2.8994585712189203
"O=C(NCCc1nnc2n1CCCCC2)N(Cc1cccnc1)C[C@@H]1CCCO1
",2.3328,0.774679243039,3.0324486722259145
"O=C(NN(Cc1ccccc1)c1ccccc1)c1[nH]nc(C2CC2)c1Br
",4.4012,0.566226433636,2.6205661048482756
"C[C@H](c1cc(=O)[nH]c(NC2CCCC2)n1)n1ncc2ccccc2c1=O
",2.4436,0.752813277953,3.231651329613788
"CC1(C)C=CN(c2cc(Cl)cc(Cl)c2)C([S-])=N1
",4.0086,0.699131680065,3.6763027022418937
"CC(=O)NCCCC(=O)NCC(C)(C)[NH+](C)C
",-1.058,0.525929500579,3.280984064358038
"O=C(C(=O)c1ccc2c3c(cccc13)CC2)c1ccccc1
",4.004,0.519343549915,2.0844392225713726
"Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2F)c1C(N)=O
",3.50412,0.820580521493,2.179757803990018
"C[C@@H]1CN(c2nc3ccc(Br)cn3n2)CC[C@@H]1[NH3+]
",0.9485,0.865302312772,4.136785127096966
"COc1cccc(OCCN2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1
",1.6308,0.775956735036,3.8311230905106783
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)C[C@@H]1CCCc2ccccc21
",4.6305,0.75337143729,3.0024226587443525
"Nc1ccn([C@H]2O[C@@H](CCl)[C@@H](O)[C@@H]2O)c(=O)n1
",-1.3165,0.6020709824620001,3.777009999215512
"Cc1ccc(CN2C[C@@H](C(=O)NCCc3cccs3)CC2=O)cc1
",2.76392,0.872550848082,2.4790977478190754
"O=C1S[C@@H](Nc2cccc3ccccc23)C(=O)N1CCCl
",3.512,0.8558244721189999,2.9077382298130665
"[NH2+]=C(C1CC1)N1CC[NH+]2CCCC[C@H]2C1
",-1.693,0.415875911432,5.746211206734182
"CS(=O)(=O)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
",3.3406,0.350167461684,2.16661389410012
"CN(C)c1ccc(Cl)cc1NC(=O)COC[C@H]1CCCO1
",2.5401,0.8752364690369999,2.6416183993045923
"CCNC(=O)Cc1c2c(n(CC(C)C)c1C)CC(C)(C)CC2=O
",3.28622,0.890083386172,2.6778035812966583
"COc1ccc(C[NH+]2CCC[C@H](c3nc4c(s3)CCCC4)C2)cc1O
",2.6986,0.8784335469399999,4.253704901826417
"CC(C)[C@@H](CO)NC(=O)N[C@@H]1CCN(C)C1=O
",-0.4668,0.6484815618399999,3.262385242221628
"C=CCOc1ccccc1[C@H]1CC(=O)N[C@H]2C1=C(C)NN2c1ccc([O-])nn1
",1.3434,0.765460270401,4.279885628120656
"CC[C@]1(C(=O)NC[C@@H](C)CO)CCCN1C(=O)OC(C)(C)C
",1.9107,0.817165780011,3.5426230785757866
"CS(=O)(=O)c1cncnc1[C@@H]1CCCN(C(=O)C2(c3ccc(F)cc3)CCCC2)C1
",3.2372,0.730763822866,3.1627731217570965
"CC[NH2+]C[C@@]1(c2cccc(OC)c2)CC[C@@H]1C
",1.9462,0.832327021478,4.0402652422216265
"Cc1cc2nc(C)c(CCC(=O)N(CCO)Cc3ccccc3)c(C)n2n1
",2.60826,0.695719856838,2.3546555164938923
"CCCCCOC(=O)[C@@H]1CCCN1C(=O)c1ccccn1
",2.4196,0.5961287793760001,2.4745382298130654
"O=C(Cc1ccc(F)cc1)NCc1cc(-c2ccncc2)n(C2CCCC2)n1
",4.0582,0.677934283813,2.3439546365951203
"Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)n1
",5.64714,0.407874800121,1.939691074602191
"CNC(=O)C1(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)CCCCC1
",1.8136,0.792780711801,2.66282610074869
"Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c12
",2.74212,0.44203862432,2.519255503725999
"Cc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)c(Br)c1
",3.51452,0.85563405643,2.120155810199432
"Cc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(F)cc3s2)cc1
",4.56962,0.6458161325330001,2.61850302192148
"CC(C)CC[NH2+]C1CCN(C(=O)C(C)(C)C)CC1
",1.633,0.821301962702,3.543222156761145
"COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)c1
",2.7152,0.770953512713,2.692885877055968
"CCN(CC)C(=O)COc1cc(C)ccc1C(=O)[O-]
",0.60572,0.7684678578949999,2.464550300990581
"O=c1ccc2ccc(OC3CC[NH2+]CC3)cc2o1
",0.8976,0.813027431108,3.3908299397800135
"Cc1cccc(N)c1-c1nc2nc(N(C)C)ccc2[nH]1
",2.5815200000000003,0.698334350914,2.5848608503364936
"Cc1ncc([C@H](C)[NH2+][C@@H](C)COc2ccc(F)cc2F)s1
",2.82162,0.884495139154,3.9906332622456
"Cc1cc(C[NH+]2CCN(Cc3ccc(F)cc3)[C@H](CCO)C2)cc(C)c1O
",1.79984,0.728858945408,4.032884338818283
"CSCC[C@H](C)[NH+](C)Cc1cccc2ccccc12
",2.9961,0.839555635891,3.7601142705722546
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2C[C@H](O)[C@H](O)C2)C1
",-1.3839,0.581816465359,4.923669854505612
"C[C@H](NC(=O)N(C1CC1)[C@H](C)c1ccco1)c1ccc(F)c(F)c1
",4.5539999999999985,0.833116641792,3.173793702133328
"COCc1nnc(SCCC(=O)Nc2ccc3c(c2)OCCO3)n1N
",1.0304,0.560050710114,2.4159877746381824
"CC(C)CCC[C@H](C)NC(=O)C(=O)Nc1cccnc1Br
",3.1136,0.59994019012,2.8379272581531474
"Cc1ccc(OCC(=O)C(C)(C)C)c([N+](=O)[O-])n1
",2.29222,0.607177374675,2.41128220176933
"COc1ccsc1S(=O)(=O)N(C)Cc1cnn(C)c1
",1.3109,0.8444697798890001,2.6858193577257
"Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21
",1.1513,0.604681881952,2.2683688198814664
"CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C)cc1
",3.5304,0.708953563649,2.590190173551912
"O=S(=O)([N-]c1cccc2ccncc12)c1cn[nH]c1
",2.352,0.793456028584,3.4970310414266152
"COc1ccccc1CCNC(=O)Cc1cn(C)c2ccccc12
",3.0883,0.7483808840780001,1.9425418340903529
"CC(=C/C(=O)[O-])/C=C/c1ccc2ccccc2c1
",2.5492,0.606490887142,2.5185774169421418
"O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1
",4.0358,0.377438707999,2.2925282524831285
"Cc1cccc(C(=O)NC(=S)N2CCCCC2)c1
",2.49562,0.788397749239,1.8596688196570719
"C[C@@H](OC(=O)[C@H]1CSCN1C(=O)C(C)(C)C)c1cnc2ccccc2c1
",3.7866,0.744407697728,3.370453149844732
"CCn1cc[nH+]c1CN1CCN(CC(=O)NC(=O)NC2CC2)CC1
",-0.5721,0.7590687495399999,3.2082979623610584
"CN(Cc1cccc(C#N)c1)C(=O)c1cccc(OCC(N)=O)c1
",1.69458,0.8816358229539999,2.0278543883757827
"CC(C)Cc1nnc(NC(=O)C(=O)NCCC2CCCCC2)s1
",2.7617,0.776912304545,2.3752777611395146
"CCc1ccc([C@H](O)c2cc(C(F)(F)F)ccc2F)cc1
",4.4886,0.791817503138,2.4625118735377645
"CC(C)[C@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)[O-]
",2.5501,0.825808164128,3.120587709228904
"CCOC(=O)C1(NC(=O)c2cccc3ncccc23)CCCCC1
",3.2306,0.862245375646,2.2128328039900182
"C[C@H](C(=O)NCc1ccccc1F)n1c([S-])nnc1-c1cccs1
",2.9289,0.70379107594,3.2434944721944445
"C[C@H]1CCC[NH+](CCCCNC(=O)Nc2nnc(C(F)(F)F)s2)C1
",1.7734,0.677179100967,4.421208043016326
"CCC[NH2+]C[C@@H](CCC)c1ccc(C)cc1
",2.85212,0.675563015143,3.631796161652306
"CCOC(=O)c1cccc(N2C(=O)COc3c(OC)cccc3[C@H]2C(=O)NC2CCCC2)c1
",3.3974,0.6620934759520001,2.9922282407037315
"CN1C(=O)Cc2cc(-c3csc(NCC4CCC4)n3)ccc21
",3.5410000000000004,0.916655735827,2.418316763780165
"CC[C@@H](C)Oc1ccccc1C[NH2+]C1CCCCC1
",3.26,0.822672876654,3.6018099165417787
"N#C[C@H]1CNCCN1C(=O)[C@H]1CCCCO1
",-0.12052,0.693759700149,3.5363979718498038
"Cc1ccc(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2nccs2)c(F)c1
",2.90212,0.56948478113,3.124930695565832
"COc1ccccc1C[C@H](CO)Cc1ccc(O)cc1
",2.7945,0.84458415456,2.338686882505128
"Cc1cc2c(c3c1C(=O)/C(=C/c1ccccc1Cl)O3)CN(CC(C)C)CO2
",5.07252,0.665207693905,2.8752490387610994
"COc1ncccc1CNC(=O)N[C@@H](C)c1cnn(-c2ccc(C)cc2)c1C
",3.4531400000000003,0.6726787829909999,2.7288523877339195
"O=C(N/N=C/c1ccccc1)C(=O)Nc1ccccc1F
",1.9145,0.5166481944,1.813135158893708
"CC(=O)NC[C@H]1CCCN(C(=O)Nc2ccc(N(C)C(C)C)c(F)c2)C1
",3.0503,0.834311921604,2.805532993752468
"Cc1[nH+]ccn1CCCC(=O)N(C)Cc1cc(-c2ccccc2)no1
",2.7044200000000003,0.661619510914,3.141120466945873
"Cc1ccc2nc(C)cc(C(=O)NC[C@H]3CCS(=O)(=O)C3)c2c1
",2.01614,0.937382735251,2.716663997739348
"Cc1cccc(C(=O)N2CCCC2)c1[N-]S(=O)(=O)CC1CCC1
",3.36612,0.812475791698,3.039845782589218
"CCOc1ccc([C@@]2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)cc1
",3.87284,0.787039858083,3.246381879910228
"CN1C[C@H](C(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1=O
",1.2418,0.799244349797,2.6858198589354654
"Cc1nc(CC(=O)Nc2cccc(CS(C)(=O)=O)c2)cs1
",2.17732,0.917265602039,2.0961849997425137
"CC[NH2+][C@H](c1cc(C)cc(C)c1)c1ccc(F)cn1
",2.51024,0.8967561811220001,3.6743084730795808
"COc1cccc(NC(=O)Nc2cnn(CCN3CCOCC3)c2)c1
",1.8679,0.840695844753,2.1248444922356526
"O=C(NNC(=S)NC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1
",2.3066,0.397468172627,2.0962311692870106
"C[C@H]1C[C@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CN1c1ccccc1
",2.6976,0.65543407526,2.9735868196346367
"CCC(CC)OC[C@H]1CCC[NH2+]C1
",1.165,0.6935296241660001,4.591732010117374
"CS(=O)(=O)[C@@H]1CCC[C@H](C(N)=S)C1
",0.8759,0.713939913776,3.5577194058650097
"Cc1ncsc1CCOC(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O
",2.72942,0.612674403967,2.9485306712894683
"CC(=O)C1=C(C)C(C(=O)OCc2csc(-c3ccc(C)cc3)n2)=N[C@H]1C
",3.91032,0.7256308777079999,3.195390252690712
"FC(F)(F)c1cccc(-c2nnn(Cc3nc4ccccc4s3)n2)c1
",4.0169,0.5333597020899999,2.337051236176644
"N#C/C(=C\Nc1cc(O)ccc1O)C(=O)NC(=O)c1ccccc1
",1.87378,0.296650009896,2.4208888315445543
"CO[C@@H]1CCCOC12CCN(S(=O)(=O)c1cn(C)cn1)CC2
",0.7688,0.8323955061499999,3.9669327248319237
"COc1cccc2c1N[C@@H](c1cccs1)[C@H]1CC=C[C@H]21
",4.5832,0.778393442137,3.4704191992901277
"CNC(=O)c1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(C)cc1
",3.41402,0.853692166208,2.257620490293992
"Cn1c([O-])c(C2=NO[C@H](c3ccc4c(c3)OCO4)C2)c(=O)c2ccccc21
",2.2065,0.698808659292,3.401602405538445
"N#Cc1ccc(N2CCC(O)CC2)cc1
",1.51938,0.7578117935709999,1.9278343710400527
"COc1cc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC
",3.90024,0.397085639635,2.3716902009368948
"Cc1nn(C)c2c1[nH]c(=S)n2[C@@H]1CC[C@H](C)[C@H](C)C1
",3.73801,0.7838512412950001,4.030068398972701
"C[C@@H](C(N)=O)[NH+]1CC=C(c2ccc(Cl)cc2)CC1
",0.8858,0.8506003142380001,4.2451420863729865
"Cc1c(-c2nnc(-c3ccccc3)o2)nnn1-c1ccc(F)cc1
",3.43182,0.566016470578,2.1490376391548534
"C[C@H](C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
",3.0983,0.757394121609,4.158380987241413
"COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1
",2.98586,0.779038499568,2.1484067310687913
"COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)c1
",3.4943,0.50009169695,2.5242883563456164
"Fc1ccc(CC[NH2+]Cc2cccc(C3CC3)c2)cc1
",3.0092,0.7689254561759999,2.8528951057362644
"CN(C)CC[NH+](Cc1ccccc1)Cc1ccccc1
",1.8333,0.811111817246,2.9817598272216763
"Nc1ncc(CN2C(=O)NC3(CCCCC3)C2=O)s1
",1.48,0.810981166991,3.0766366298284917
"C[C@@H](NC(=O)N(CCCCO)C1CC1)c1ccc2ccccc2c1
",3.8473,0.735493820574,2.5871277301129965
"O=C1C[C@@H](c2ccc(OC3CCCC3)cc2)c2c[nH]nc2N1
",3.2052,0.900111117384,3.2439442979286004
"O=C(OC[C@@H]1CC1(Cl)Cl)c1ccc(Br)cc1F
",3.9388,0.593738050964,2.8723665758368373
"CC[C@@](C)([NH3+])CN(C)Cc1ccoc1
",1.122,0.778444879514,3.937782037178298
"Cc1cnc(N2CCC(OC[C@H]3CCCO3)CC2)c([N+](=O)[O-])c1
",2.4626200000000003,0.611843956967,2.998431655082003
"Cc1ccc(-n2nc(C)cc2NC(=O)[C@@H]2CC2(Cl)Cl)nn1
",2.41144,0.8794887875309999,3.175758837100517
"CC1(C)CCCC[C@H]1[NH2+][C@H]1CCOC2(CCSCC2)C1
",2.9634,0.8398400010320001,5.2750546619703815
"CCCC(=CC(=O)N1CCCC[C@@H]1C1OCCO1)CCC
",3.267,0.694292813353,3.3191789990438347
"CC(C)(C)OC(=O)N[C@@H]1CCC[NH+](Cc2ccncc2)C1
",1.1536,0.889758787624,4.202882176510764
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NCC1(C)CCCC1
",2.9457,0.8119268404659999,3.8754484584899216
"NC(=O)C(=O)N1CC[NH+](Cc2ccccc2)CC1
",-1.601,0.65626974255,3.5786416703358057
"C[C@H]1CCCN(C(=O)Nc2ccccc2C[NH+](C)C2CCCCC2)[C@H]1CO
",2.6587,0.7393550773540001,4.220708926853562
"COc1ccccc1N1CCN(C(=O)[C@H]2CSc3nc(C(C)(C)C)cc(=O)n3C2)CC1
",2.6201,0.678981489356,3.1822953686862117
"Cc1cc(Br)cnc1NC[C@H](C)C[NH+]1CCCCC1
",2.26932,0.870572665655,4.319331501623363
"CC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.8762,0.685705175985,4.381051724359598
"Cc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1
",3.78722,0.637738707098,2.775631402300084
"CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
",2.4078,0.8288808053200001,2.5592172973525398
"Cc1cc(C)c(O)c(C(=O)N2CCC[C@H]2c2nncn2C)c1
",2.11484,0.925429733199,2.977092001876608
"N#CCOc1cc(F)ccc1[N-]S(=O)(=O)CCC1CC1
",2.86318,0.768733204886,3.5252355156711577
"CCCc1ccc([C@](C)(O)[C@H](F)C(=O)OCC)cc1
",2.7478,0.802629303371,3.0729362916883938
"O=C(NCCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
",3.9748,0.589461666539,1.9829318998710583
"Nc1ccc(Cl)nc1C(=O)OCc1nc(-c2ccsc2)no1
",2.7857,0.573096208294,2.59271896158236
"CCCC(O)(CCC)CC(=O)N1CC[C@H](C)[C@@H](O)C1
",1.9371,0.780309931245,3.5586675134078507
"C[C@H](NC(=O)N[C@H](C)c1ccc(OC(F)F)cc1)c1nncn1C
",2.5379,0.845885442572,3.07473076507039
"CCOC(=O)[C@H](CC(C)C)Nc1ncnc2onc(C)c12
",2.31592,0.818026189994,3.000853057399274
"COc1ccc(Cl)cc1CNCc1cc2ccccc2[nH]c1=O
",3.4799,0.7370717308600001,1.985781031715092
"COc1ccc(C[NH2+]Cc2cccn2-c2sc(C)c(C)c2C(=O)[O-])cc1
",1.7913400000000002,0.694190437916,3.6182503535311
"CCCc1n[nH]c(C(=O)NC2(CC(=O)[O-])CCC2)n1
",-0.4503,0.751078028231,3.391054564826293
"C[C@]1(C[NH2+][C@@H]2CCc3ccccc3C2)CCCO1
",1.6764,0.869492575389,4.2132921705529585
"COC(=O)[C@@H](NC(=O)c1ccc(C)cc1F)c1ccc(Cl)c(F)c1
",3.57072,0.834032788436,2.54466226544192
"CC(C)c1ccc(NC(=O)CC[NH+]2CCN(C[C@H]3CCCO3)CC2)cc1
",1.5181,0.7823565812369999,3.6673897911522513
"CCOC(=O)[C@@]1(C)CCN(Cc2cc(Br)c(OC)s2)C1
",3.2943,0.740869090383,3.43316488029681
"C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)NC2CC[NH+](C)CC2)C1
",-1.0864,0.504511878157,5.424941620545496
"O=c1ccc(-c2ccccc2F)nn1C[NH+]1CCC[C@@H](CN2CCOCC2)C1
",0.634,0.833011153161,4.005696448946172
"COC(=O)Cc1nnc(NC(=O)c2ccccc2C)s1
",1.81432,0.874891529051,2.0152795316551746
"CC[C@H](C)NC(=O)CCNC(=O)N1CCC[C@H](O)C1
",0.4575,0.693239882904,2.8341331068641686
"CC[C@@H](C)[C@]1(C[NH2+]C)CCOC1
",0.6324,0.67329400516,5.007460501509188
"CN[C@@]1(C#N)CCC[C@@H](N(C)C2CC[NH+](C)CC2)C1
",0.01968,0.7774387532639999,5.075297241060887
"C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1
",3.8145,0.685153681147,3.1748386113831923
"C[C@H](Cn1ccc([C@H](O)C2CC2)c1)C(N)=O
",1.0529,0.7922376942110001,3.7264813038868265
"CCc1ccc(C[C@@H](O)c2ccc3c(c2)OCCO3)nc1
",2.6913,0.934061456365,2.6743048250211365
"CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1
",3.821180000000001,0.704704338768,3.4312834712802047
"O=C(c1csc(-c2ccccc2)n1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1
",3.8796,0.456414521853,2.3836173343803684
"C[C@H]1Cc2ccc(C3CC3)cc2[C@H](C(=O)[O-])[NH2+]1
",-0.13699999999999998,0.7944199455140001,4.525144783956488
"O=C(C[C@H]1CCS(=O)(=O)C1)N(Cc1cccs1)C[C@H]1CCCO1
",2.0805,0.785229797368,3.2854041676206385
"CCc1nn(C)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)ccc1OC
",2.54282,0.875899442308,2.782083801988149
"N#Cc1csc(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)c1
",3.10618,0.789673179243,2.511677203340604
"COc1ccc(-c2noc(-c3ccc(N)cc3)n2)cc1OC
",3.003,0.737462441669,1.8968574231208244
"O=Cc1cn(-c2ccc(Cl)cc2)nc1C(=O)[O-]
",0.7017,0.7638531852699999,2.676521246325008
"Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)C[NH+]2CCCCCC2)C1
",2.55032,0.76421311141,3.6476767968891477
"[NH2+]=C1Cc2ncnn2C(N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)=NN1
",-0.2852,0.614675453309,4.220396414398589
"COc1ccccc1NC(=O)c1cc2c(Cl)cccc2n1C
",4.0926,0.7613264874169999,1.9040273274100803
"CC1(C)C(c2ccccc2)=N[C@H](c2ccc(Br)cc2)N1O
",4.4204,0.8371220276360001,3.0112379560190634
"BrC[C@@H](C[C@@H]1CCCO1)c1ccccc1Br
",4.4967,0.6968312508,3.237104326364856
"Cn1nccc1CSCC(=O)NC[C@H]1COc2ccccc2O1
",1.6095,0.877540876108,2.974499789932228
"O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1cc(F)cc(F)c1
",4.6407,0.622401050936,2.392977996302568
"Cc1ccc(N[C@@H]2CC(=O)N(c3cccc(O)c3)C2=O)c(C)c1
",2.75304,0.85072470716,2.5761471708162684
"Cc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c(=O)[nH]1
",2.41586,0.7677803646570001,2.2083160713414767
"CCc1onc(C)c1NC(=O)c1cn(-c2ccc(C)cc2)nc1C(C)(C)C
",4.58934,0.700493290471,2.6367976874097465
"CC[NH+](Cc1ccccc1-n1cccn1)[C@@H](C)CS(C)(=O)=O
",0.7102,0.8309102921189999,4.101435258425331
"COc1ccc([C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1
",3.0417,0.725008657941,2.893195751090221
"C[C@@H]1CCC[C@H]1NC(=O)c1ccc(-n2ccnn2)cc1
",2.1857,0.932496416902,2.89478766532158
"C[C@@H]1C[C@@H]([NH2+]CC(C)(C)c2ccccc2)CS1
",2.4216,0.868047642515,4.299586396067784
"CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2cc(C3CC3)on2)[nH]c1=O
",3.20412,0.482037626451,3.0200778294765254
"C[C@@H](CCS(C)(=O)=O)NC(=O)c1cn(C)nc1-c1ccccc1
",1.6401,0.8773766731139999,2.6538274592778084
"COc1ccccc1CNC(=O)c1ccccc1OC
",2.6338,0.906043791635,1.4877846213023709
"COc1cc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc(OC)c1O
",4.86372,0.417350020821,2.893680070771623
"O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)NC2CCCCC2)CCCCC1
",3.9784,0.707348705518,2.3872508842499047
"COCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1
",4.35372,0.469971652987,2.8638744935227294
"O=C(NCCC1=CCCCC1)[C@@H]1CCCC2=c3ccccc3=[NH+][C@H]21
",0.7265,0.801843732172,4.16478964421941
"C[NH+]1CCN(c2ccc(NC(=O)c3n[nH]c([O-])n3)cn2)CC1
",-2.1397,0.632782408579,4.046516763780163
"CCOC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(F)ccc3O2)C1
",1.8663,0.920784473585,3.0278285231946187
"CC[C@@H](C)n1c([C@@H]2CCC[NH2+]2)nc2cc(C(F)(F)F)ccc21
",3.4244,0.90661972445,4.210098057920918
"COc1ccc(C(=O)N2CCC3(CCC(=O)N3OCc3ccccc3)CC2)c(OC)n1
",2.8278,0.703209329834,3.195511873916743
"O=C(Nc1nnc(C2CCCCC2)s1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",3.3486,0.7878098564120001,2.9371181875736334
"Cn1cc(C[C@@H]2CC[NH+](C3CCC(c4ccccc4)CC3)C2)cn1
",2.5938,0.915041897884,4.1825361230926505
"Cc1ccc(CNC(=O)N2CCN(c3ccccc3Cl)CC2)s1
",3.74172,0.8893220098960001,2.051189423323484
"O=C(c1ccc2c(c1)OCCO2)c1ccccc1I
",3.2934,0.594202367581,2.0116181742937482
"COC(=O)c1n[nH]c(/N=C(\[O-])CCc2ccccc2)n1
",0.6144,0.497268338333,3.0440242974157297
"COc1ccc(C[NH2+][C@@H](c2ccccc2)C(C)C)cn1
",2.5509,0.874938546426,3.432331416918084
"COCc1ccccc1/C([O-])=N/S(=O)(=O)c1ccc2ccccc2c1
",2.482,0.520327049869,2.5268373683543235
"Cc1cccc([C@H](C)c2c[nH]c[nH+]2)c1C
",2.59744,0.771736221863,4.150186739173823
"CCc1c(C)nc2n(c1=O)C[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)CS2
",2.21212,0.697782041605,3.0798568813294716
"Cc1ccc(OCC(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1
",1.25052,0.803680052714,2.201526489409076
"CSc1ccccc1C(=O)N1C[C@@H]([NH3+])Cc2ccccc21
",2.2219,0.866759170934,3.161293614428452
"COc1ccc(Cc2nc(N)nc(C)c2C(=O)NN)cc1
",0.57012,0.438114319907,2.3154985275939737
"O=C([O-])CCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
",2.0255,0.765482294363,2.440172315484375
"Cc1c(C#N)c(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)n(Cc2ccco2)c1C
",2.88102,0.464496983947,3.7645059003958834
"COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CC[NH+](C)C)c1
",1.3229,0.450603113084,3.5487287250650734
"O=C(Cc1cccc2ccccc12)NNC(=O)c1ccccc1F
",2.9826,0.721165390228,1.7880930046589152
"NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl
",0.7517,0.797458711532,1.9137367263299476
"COc1ccc2c(c1)C=C(C(=O)OCCc1scnc1C)CO2
",3.02182,0.779834723235,2.62845445828852
"O=C(CBr)c1c(F)cccc1Cl
",3.0567,0.576335773943,2.1791987729462985
"C[NH2+][C@H](Cc1ccc(OC)c(Br)c1)[C@H]1CSCCS1
",2.4106,0.870328767219,4.312419398777384
"CCCn1c(C)nn(C[NH+]2CCC(OCC)CC2)c1=S
",1.17381,0.8113473462980001,4.098166344841987
"Cc1nnc(SCC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)s1
",3.90442,0.633488326936,2.8919214237748503
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)c1cccc(C(F)(F)F)c1F
",0.7931,0.8028312636020001,3.8497538630750574
"N#C/C(=C\c1ccco1)C(=O)NCc1cccc(NC(=O)C2CCCC2)c1
",3.63168,0.5893209670049999,2.2712602813646487
"NC(=O)CN(CC(N)=O)C(=O)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",-1.7193,0.5856359861930001,4.117309765174763
"O=C(Nc1cccc(CNc2nccs2)c1)C(F)(F)F
",3.256,0.896295601438,2.2164567294573723
"C[NH+](C)[C@H]1CC[C@H](NC(=O)/C=C/C(C)(C)C)C1
",0.7705,0.712567995,4.623096011452397
"O=C(NCCn1c(-c2ccncc2)nc2cccnc21)c1ccc(F)cc1
",3.0624,0.585978525453,2.146534725226532
"CCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)CCCC1=N2
",3.74322,0.775573888188,3.5566093907924934
"COc1ccc(C(=O)N2CCN(Cc3c(F)cccc3F)CC2)c(OC)c1
",2.94,0.7974786960889999,1.982081022566765
"COc1ccc([C@H](NC(=O)C(=O)Nc2ccc(C)cc2C)C(C)C)cc1
",3.76404,0.779815978103,2.413870155182586
"C/[NH+]=C(/NCc1cc(F)cc(Br)c1)N[C@H]1C[C@@H]1C
",0.7422,0.578284096101,4.055485043986802
"Cc1cc(NC(=O)CNc2ccc(Br)cc2)no1
",2.79612,0.905399945442,1.9727267382091096
"COC(=O)C[C@@H](NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1)C1CC1
",2.50434,0.777782794474,3.088320256314727
"O=C(CC1CC[NH2+]CC1)O[C@H]1CCCc2ccccc21
",1.9707,0.861043580791,3.810605828501148
"CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1
",3.3432,0.786421998722,2.2507930237702367
"CC[C@H](O)Cn1c(SCC(C)C)nc2ccccc21
",3.5553,0.8014548678899999,2.691902957840103
"Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C(C)(C)C)cc2c1
",4.22794,0.458464130778,2.6858264969031356
"CCOC(=O)c1nn(CC)c2c1CN(C(=O)C1=CC3=CC=N[C@@H]3C=C1)CC2
",1.84,0.767228434172,3.803144717073065
"COc1cccc(NC(=O)c2nnn(-c3cccc(C)c3)c2N)c1
",2.41882,0.768631221411,2.0405581433565345
"Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)CCOCC1CC1
",1.14102,0.7706550409270001,2.252776551450122
"CCCCn1ncc(C(=O)N[C@@H](CO)c2ccccc2F)c1C
",2.59412,0.8219524327,2.7152945265855006
"Cc1ccccc1NC(=O)C1=CN(C)[C@H]2C(=O)N(c3ccccc3)C(=O)N=C12
",2.73922,0.890997978196,3.1601337898760815
"COc1ccccc1NC(=O)c1cnc([C@@H]2CCCC[NH+]2Cc2ccncc2)nc1C
",2.75102,0.639937253513,3.9426208255219306
"O=C(CN1CCOc2ccc(F)cc21)Nc1ccc(F)cc1F
",2.9414,0.935962375081,2.0812024948673247
"Cc1ccc(Oc2ccccc2CNC(=O)N(C)C2CCS(=O)CC2)cc1
",3.83982,0.8226915207969999,2.560074613186673
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)CCc1c[nH]c2ccccc12
",2.2129,0.909875550223,2.937618670041294
"Cc1ccc(C(=O)OCCCc2ccncc2)s1
",3.24112,0.602664498399,2.0668997455185423
"Cc1c(C(=O)Nc2ccccc2CC(=O)NC2CCCC2)nc2ccc(Cl)cn12
",4.1497199999999985,0.637447071763,2.3521624192042663
"COc1ccc(Cl)cc1N[C@H](C)C(=O)NC(=O)NC(C)C
",2.3832,0.779956356478,2.478963724318559
"COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)ccc1Cl
",5.0606,0.308681928116,2.172743634458058
"C[C@@H](OC(=O)[C@]1(C)CCCO1)c1ccc(Cl)s1
",3.5748,0.77128189868,3.7734606595702362
"CC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)C1(C)C
",5.1684800000000015,0.660624493056,4.073865425352636
"O=C(C[C@@H](c1cccs1)N1Cc2ccccc2C1=O)NC1CCCCCC1
",4.6743,0.729996249141,2.7922346802744205
"O=C(CSc1cccc2cccnc12)Nc1ccc(Br)cc1
",4.7281,0.64296596399,1.896603164879064
"O=C(c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.3815,0.698836211891,1.9527312872818092
"C[NH+]1CCC[C@H](C(=O)NC[C@@H](C2CC2)[NH+](C)C)C1
",-2.0496,0.552037943043,5.674097548992328
"CSc1ccc([C@@H]2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)cc1
",5.28138,0.601204115628,3.1735086925050986
"O=C([C@@H]1CCC[NH+](C2CCN(c3ccc4ccccc4n3)CC2)C1)N1CCCC1
",2.1209,0.871860094101,3.9330580362851215
"COc1ccc2c(c1)[C@H]([NH2+][C@@H](C)Cc1ccsc1)CCC2
",3.3287,0.884232664241,3.9105545128435057
"C[C@@H](/C([O-])=N/S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1ccccc1F
",1.3801,0.349926713801,3.4905697210632236
"C1C[C@@H]2CO[C@@H](C[NH2+][C@@H]3CCOC3)CN2C1
",-0.7981,0.717700393378,4.808968078725512
"COc1ccc([C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2NC(C)=O)cc1
",0.4055,0.859223235447,3.0888806169777343
"O=C(N[C@@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@H]1c1ccccc1)c1ccccc1
",2.2527,0.591102417607,3.3725728097248986
"COC[C@H](C)NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)s1
",3.61228,0.6267039683910001,2.948526690064371
"CCC(CC)c1cc[n+](Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
",4.9942199999999985,0.45628549652,2.814300906506313
"Cc1ccnc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1
",2.50132,0.6459038523889999,2.401991815490508
"CC[NH2+]C[C@@](C)(CC)C[NH+]1CCC(C)(C)C1
",0.3008,0.667728922513,5.9918956151569525
"CSc1ccccc1NC(=O)C[NH+](C)CC(=O)NC(C)(C)C
",0.7764,0.688921560421,3.644614694077432
"NC(=O)c1ccccc1OCC(=O)N1CCC[C@@H](C(F)(F)F)C1
",1.9652,0.922204610263,2.5863791076294564
"C[C@H](c1ccncc1)[C@H](Br)c1ccccc1Cl
",4.9747,0.698313749433,2.9335046652985497
"CCCc1cc(NC(=O)N[C@@H](C)C[C@@H](O)c2cccs2)n(C)n1
",3.0678,0.7182343560860001,3.398754539124136
"CC(C)/N=C1\S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1C(C)C
",3.2769,0.473649028784,2.9927783767434697
"N#Cc1ccccc1CN1CCOC[C@H]1C#N
",1.28266,0.772073250758,3.0581140797614847
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1nc2c(ccc3ccccc32)s1
",3.2021,0.734820559088,2.7033433711938315
"Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@@H](C)c3cnn(C)c3C)c12
",3.79264,0.563601440671,3.043667089437542
"Cc1cccc(NC(=O)N2CC(=O)N3CCc4cc(F)ccc4[C@@H]3C2)c1
",3.1076200000000003,0.845536311161,2.753350439800899
"Clc1cccc2nc(NCc3ccccc3)sc12
",4.5618,0.7238166214689999,1.8727820442792869
"O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1cccc([N+](=O)[O-])c1
",4.3702,0.332436076707,2.1034452161097534
"CC1CC[NH+]([C@H](C)CNC(=O)N(Cc2ccc(C#N)cc2)C(C)C)CC1
",2.18158,0.822292479673,3.9269729449984037
"CC[NH2+][C@H](Cc1nccn1CC)[C@H](C)OC
",0.4323,0.74814288007,4.465443289575557
"O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccncc1
",-0.3925,0.429582961019,4.352750973858814
"Cc1c([C@@H](C)NC(=O)Cc2c[nH]c3ccccc23)cnn1-c1cccc(C(F)(F)F)c1
",5.10072,0.447813971259,2.8087054482618097
"C=C/C(C)=C/C[C@H]1OC1(C)C
",2.6862,0.445303158499,3.7344149456781266
"C[C@H]1C[C@H]1C(=O)NC[C@H]1CCC[C@@H](CNC(=O)[C@@H]2C[C@@H]2C)C1
",2.3372,0.7920413156530001,3.714052951052651
"C[C@@H]1C[C@@H]1C(=O)N1CCN(Cc2cc[nH]n2)CC1
",0.7099,0.87172420339,3.4543326384091837
"C[C@@H](NC(=O)Nc1ccc(N2CCCC2)[nH+]c1)c1nc2ccccc2[nH]1
",2.8599,0.670299532901,3.541543289127959
"CN(C(=O)CSCc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1
",1.43698,0.8198358456999999,2.87522970679464
"C[C@@H]1CC([NH+]2CCN(CC(=O)N3CCCCC3)CC2)C[C@@H](C)C1
",1.0241,0.851976951892,4.248188083704555
"C[C@H](Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)N(C)C
",2.4086,0.511073015678,2.6025038986338096
"COCCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccncc1C
",3.46272,0.695071389859,3.1374416960507574
"O=S(=O)(Cc1ccon1)N1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",0.622,0.7593214559020001,3.561736979814194
"CC1(C)CC(Cc2nc(C(C)(C)C)cs2)=C[C@H](O)C1
",4.0904,0.796268855608,3.5423845936293965
"CCc1nc(C(=O)N(CCC#N)Cc2cccnc2)n[nH]1
",1.31818,0.871727129535,2.7112843896629397
"Cc1c(Cl)cccc1OCC(=O)N[C@@H]1CCCn2c(C)nnc21
",2.57844,0.930439987071,2.892950299514494
"Cc1cccc(CN(C)c2ccc(C(=O)[O-])cc2C)n1
",1.6983400000000002,0.854129626124,2.6201149562305983
"CC(C)(C)c1nc(CCNC(=O)c2c(O)cccc2O)cs1
",2.8243,0.803325202312,2.482075664879064
"CC1(C)CC[NH+]([C@](C)(C[NH3+])C2(C)CC2)C1
",0.1019,0.682987576227,5.903509293977888
"COc1ccc(/C=N/NC(=O)CC#N)cc1Br
",1.82148,0.6846674647290001,2.269199806063144
"Cc1ccc(OCC(=O)n2nc(C)c(CC(C)C)c2C)c(C)c1
",4.03448,0.806331601704,2.328326621609069
"Fc1ccc(/C=C/C[NH2+]C[C@H]2CCCN(c3ncccn3)C2)cc1
",2.1089,0.8300075767370001,3.52331919018565
"OCc1cccc(Oc2ccccn2)c1
",2.3662,0.829101192155,1.7926079439787408
"N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@@H]1O
",2.18188,0.643361535931,3.0409210436733662
"Cc1cccc(CN(Cc2cccc(C)n2)Cc2ccc3ccccc3n2)n1
",4.8440400000000015,0.46680666045,2.3490084827489675
"Cc1cc([C@H]2NC(=O)[C@H]3CCCCN23)ccc1-n1cncn1
",1.55862,0.921847549869,3.3890965367985966
"C[C@H](Nc1ncc(Cl)cn1)c1cccc(Cl)c1
",3.9565,0.883787804136,2.51407349891376
"COc1cc(-c2cc3ccccc3[nH]2)[nH]c1C=O
",2.9841,0.684363785316,2.6771210472936904
"C=CCNS(=O)(=O)/C=C\c1ccccc1
",1.7627,0.77881920706,2.3319737781445764
"CSCC[C@@H](C)N(C)C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
",3.2206,0.805243586619,3.987968993040116
"CSc1nc2ccccc2n1C[C@H](O)c1ccccc1
",3.4918,0.7286475343019999,2.425393667371805
"COc1nc(Cl)nc(N[C@H]2CCCCC[C@@H]2C(=O)[O-])n1
",0.6443,0.8291873475499999,3.624731488739541
"CCCC(=O)N[C@@H]1CC(C)(C)Cc2oc(C)cc21
",3.5178199999999995,0.869785980493,3.0637960479316817
"CC1(CNc2ccc([N+](=O)[O-])c(N)n2)CCCC1
",2.5642,0.630898292575,2.684044656761145
"CC(C)Oc1ccc(CNC(=O)c2c(F)cccc2Cl)cc1
",4.1963,0.860765480015,1.8034164214994932
"Cc1c(C(=O)NC[C@H](C)Oc2ccccc2F)cnn1-c1ccccc1
",3.51712,0.7207528540770001,2.5105001279505856
"COc1cc(Cl)ccc1-c1ccc(=O)[nH]c1
",2.7039,0.8658247007009999,2.015856167656024
"CC(=O)[C@H](C)n1c(-c2cccs2)nc2ccccc21
",3.9148,0.6987634575570001,2.6926289375207983
"CCCOc1nc(OCCC(C)C)ccc1N
",2.8775,0.7869970900290001,2.272010280694893
"CC(C)(C[NH2+][C@H]1CCSc2ccccc21)N1CCS(=O)CC1
",1.6298,0.913584314087,4.321903351183038
"CC(C)[NH+]1CCN(C(=O)CC2CCCCC2)CC1
",1.0923,0.810643154336,3.5113982314217784
"FC(F)(F)c1cc(Cl)cc(C(F)(F)F)n1
",3.7726,0.618982726252,2.50258008236667
"Cc1nc(C(=O)N2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)cs1
",2.59662,0.662320221114,2.5138863098889552
"CC(=O)C[C@@]1(O)C(=O)N(CCCOc2cccc3ccccc23)c2c(C)cc(C)cc21
",4.43904,0.552537337099,2.947623750649077
"CCNC(=O)N1CCN(C(=O)/C=C(/C)Cc2ccccc2OC)CC1
",2.0577,0.8348724806100001,2.3156949724403795
"NC(=O)N1CCC(C(=O)N2CCc3ccccc32)CC1
",1.3664,0.848412398458,2.04531336624164
"C[NH+]1CC[C@@H](NC(=O)C[C@H]2COC(=O)C2)[C@@H]1c1ccc(Cl)cc1
",0.7375,0.81021252093,4.564112915072228
"Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C(=O)Nc3ccccc3F)cc2c1
",3.70054,0.576399325609,2.3855691950254982
"COC(=O)[C@H]1C(c2ccc(Cl)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
",0.3075,0.667484891285,3.890228218236035
"C[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(Cl)cc1
",3.8735,0.7977516995749999,2.749617706282488
"C[C@@H](NC(=O)[C@@H]1C=CC=NC1=S)c1ccccc1Br
",3.2105,0.847772034312,3.685341943528228
"c1ccc2c(CNc3nn[n-]n3)cccc2c1
",1.5941,0.7380106949609999,3.055326310347344
"O=C([O-])[C@@H]1CCCCN1c1ccccc1[N+](=O)[O-]
",0.7036,0.591209246963,2.950106804603582
"CC1(C)CCN(c2ccc(S(N)(=O)=O)c(N)c2)CC1
",1.5426,0.813183273549,2.427084237642166
"COc1ccc2c(c1)C[C@@H](C(=O)N[C@@H](CO)CC(C)(C)C)CO2
",2.1596,0.874881121016,3.158197774014246
"CC(C)NC(=O)C[C@@H](C[NH3+])N(C)Cc1ccc(Cl)cc1
",1.297,0.806001559252,3.1519265586184884
"C[C@@H](NC(=O)C1(C#N)CCCC1)c1ccc(Cl)s1
",3.66268,0.895004321393,3.1182378815266567
"CC(C)C(=O)NC[C@H]1CCC[NH+](Cc2ccc(F)c(Cl)c2)C1
",2.0462,0.8563393184,4.1526841865463915
"Cn1c(CCNC(=O)[C@@H]2CCCO2)nc2cc(NC(=O)c3ccco3)ccc21
",2.2563,0.6828913031999999,2.821741384812791
"Cc1cccc(C[NH+](Cc2ccccn2)C2CC2)c1
",2.13752,0.866970036884,3.6734348116466737
"CC(C)CC(=O)NNC(=S)Nc1ccc(C(C)C)cc1
",3.1737,0.580960209774,1.9978234876991292
"CC1CCN(c2n[nH]c(=S)n2Cc2ccco2)CC1
",2.81829,0.8713279512200001,2.5916436288392024
"Fc1ccc2c(c1)[C@@H]([NH2+]Cc1cccc(OCC(F)F)c1)CCO2
",3.0568,0.868370557469,3.6559746708959984
"CCOc1ccc([C@H](O)[C@H](C)c2ccccn2)cc1
",3.3174,0.877207149735,2.707634783392768
"CCc1ccccc1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1
",2.627,0.8925240414650001,2.433010315060775
"CCO[C@@H](C)/C(N)=N/OCc1nn(-c2ccccc2)c2c1CCC2
",2.5748,0.480326863701,3.1894114601936585
"Cc1cc([C@@H](Nc2ccc(F)cc2)C(N)=O)ccc1Br
",3.53512,0.875698054327,2.4630152299471604
"CO[C@@H]1CCCN(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)C1
",3.09,0.8689643183519999,3.032633706564587
"CC[C@@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(C)c1C
",4.16604,0.626185034726,3.2729899947797847
"C[NH2+][C@H]1CC[C@H](N2CCCOCC2)C1
",-0.177,0.690114199665,4.257988814553509
"COc1ccccc1COc1cccc(NC(=O)C2=C(C)OCCC2)c1C
",4.6055199999999985,0.774442077731,2.3584206671327266
"O=C(c1ccncc1)N1CCc2sccc2[C@@H]1c1ccccc1
",3.931,0.692466568459,2.544589902716723
"O=C(CSC1CCCC1)c1ccc(Cl)cc1F
",4.3376,0.727049137531,2.205020427994402
"O=C(NCCc1coc(-c2ccccc2)n1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
",4.4404,0.540578220911,2.522225224777852
"COc1cc2c([O-])nc(-c3cccc(OCC(F)F)n3)nc2cc1F
",2.557,0.7020902349950001,3.061349917495324
"COc1ccc(-c2cc(=O)n3ccnc3[nH]2)cc1
",1.6982,0.7483657333,2.3780920532108496
"CN(Cc1ccccc1O)C(=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",3.0907,0.8690641147299999,2.764524762701249
"Cc1cc(C)n(CC(=O)Nc2cccnc2)n1
",1.53364,0.877663331373,1.9544973510713248
"CC[C@H]1SC[C@H](C(=O)[O-])N1C(=O)C[C@@H]1CSCC[NH2+]1
",-1.5147,0.72336851059,5.486231573026514
"COc1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
",4.6207,0.507382374722,1.9423357497908675
"CC(C)(C(=O)[O-])C1CCCCC1
",1.3428,0.6324205836819999,2.900289157561684
"CSc1ccc(CNC(=O)c2cc(S(N)(=O)=O)c(C)o2)cc1
",1.88732,0.814278256181,2.2669502802636803
"COc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(C(C)C)C2=O)cc1
",1.4014,0.742725278461,3.071564482122569
"C#Cc1cc(F)c(NC(=O)c2csc(-c3ncccn3)n2)c(F)c1
",3.1119,0.7332830549089999,2.6607416275194304
"Cc1cc(C)cc([S@@](=O)Cc2ccc(C(=O)[O-])o2)c1
",1.56774,0.857866632519,3.5199691742071897
"CC(C)C[C@@H](NC(=O)N[C@H](C)c1nc(C(C)(C)C)no1)c1cccs1
",4.5762,0.751593927234,3.374052611489839
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccncc1
",3.306,0.660223725871,2.57970086979346
"CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCC(C(N)=O)CC1
",0.9566,0.7961927910050001,3.1582868345685284
"O=C(Nc1nc2ccc(F)cc2s1)c1cc(Br)ccc1Cl
",5.1036,0.6398228156419999,1.939588600875453
"Cc1ccccc1CS[C@@H]1CC[C@@]([NH3+])(C(N)=O)C1
",1.24672,0.8699199912029999,3.9615673171422165
"C[C@H]1CCc2c(ccc3c4c(ccc23)C(=O)[C@H](C)CC4)C1=O
",4.3698,0.6917487484579999,3.3877949704214263
"CC(=O)Nc1ccc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1
",1.1185,0.730642812913,2.569156240423146
"COC(=O)c1ccc(O[C@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)cc1
",0.9799,0.743852833277,3.2464738641304463
"C[C@H]1C[C@H]1/C([O-])=C(\C#N)C(=O)NCCc1ccccc1
",1.1392799999999998,0.500835679869,3.372657672555725
"CCCCC(=O)N1CSC[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
",1.8526,0.857633736419,3.438970393792536
"COc1cc(C=O)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",2.49202,0.33953172866899994,2.2385419164160543
"O=C(CNc1ccccc1)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",-0.0907,0.746196187747,3.549178373136358
"C[NH2+][C@H]1[C@@H](CN2CCC[NH+](C)CC2)C(C)(C)OC1(C)C
",-1.0278,0.7309158672310001,5.836347578255795
"COc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(S(C)(=O)=O)[C@@H](c3cccs3)C2)cc1
",4.7201,0.384024770106,3.053545087977397
"Cc1cc2oc(=O)cc([O-])c2cc1Cl
",1.82842,0.626533315532,2.8865186423723
"Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)C2)cc1
",3.4534,0.70902725926,2.5911855738073584
"Cc1cc(OCC(=O)OC(C)C)cc2c1C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2
",4.57062,0.4299877425150001,2.9885190882177817
"COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4cccc(Cl)c4)ccc23)cc1
",4.06582,0.425896892091,2.484545231307063
"CC(C)Oc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1
",2.8541,0.7174081962250001,2.6317409396043376
"COC(=O)[C@@H](NC(=O)c1cccnc1Cl)c1ccc(Cl)c(F)c1
",3.1716,0.664646602272,2.642932953783303
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccnc(-c2ccccc2)n1
",3.233,0.5614074793,1.9623512361766424
"Cc1nc(-c2ccc(CC(=O)NNC(=O)c3ccc(-n4cnnn4)cc3)cc2)cs1
",2.09792,0.480871181465,2.31092708313607
"COc1ccc(O)c(C[NH2+][C@@H]2COc3c(cccc3OC)C2)c1
",1.4765,0.885445148987,3.596243543193891
"CC[NH2+][C@H](CC1CC1)[C@H]1CN(C)CCO1
",0.069,0.719242676379,4.6026372736904815
"C[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)c1nnc2ccccn12
",3.1756,0.706663829227,2.625941648141996
"C=C(C)CN(CC)C(=O)c1ccc(Cl)c([N-]S(C)(=O)=O)c1
",3.343,0.737613047845,3.3062542498027985
"COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2C(=O)NCc2ccccc2)c1
",4.0151,0.555610612517,2.851069047015031
"CC1([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)[O-])cc3N2)CC1
",1.3343,0.900960119658,4.747793120504003
"CCCCOCc1cc(C(=O)[O-])[nH]n1
",0.0899,0.673098989829,3.161503070899238
"Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)NCCC3=CCCCC3)ccc21
",1.9974,0.716069421489,2.5821783333676294
"CC[NH2+][C@@H](Cc1nc(C)cs1)[C@H]1CSCCO1
",1.07792,0.883966731778,4.763869009882537
"C[C@@H]1CN(C(=O)C2CC[NH+](Cc3ccc(-c4ccccc4)s3)CC2)C[C@@H](C)O1
",2.8458,0.851713520498,4.0586318460693755
"O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1
",3.3731,0.628901205936,2.379143171882994
"COC(OC)[C@@](C)(Nc1ccc(Cl)c(Br)c1)C(=O)[O-]
",1.6419,0.795771847055,3.7503738605977226
"C[C@H](SCc1cccc(C(N)=O)c1)C(=O)N[C@H](C)c1ccccc1
",3.2846,0.797107325721,2.6664415677005966
"CCOC(=O)C1CCN(C(=O)c2snc3c(=O)n(C)c([O-])nc23)CC1
",-0.1211,0.717592869437,3.0896264870127634
"CCc1ccccc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
",2.3919,0.5043118868199999,2.0907160279252004
"CCCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC(C)(C)C3)cc(C3CC3)nc21
",2.2443,0.896081298746,2.6888667102787696
"COc1ccc(/C=C2\SC(=O)N(CC(=O)N[C@H](C)C(=O)[O-])C2=O)cc1OC
",-0.0053,0.660198441117,2.9914351444539022
"COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)[C@@H]1c1cccs1
",2.5340000000000003,0.772690498176,3.1878728717103995
"CCC[C@H](C)C[NH+]1CCCC[C@@H]1[C@@H]1CCCC1=O
",2.2292,0.797957424312,4.9496652962490275
"COc1ccc(NC(=O)c2ccc(C)cc2NN)cc1Cl
",3.19492,0.589840032306,1.86852080876108
"CC(C)(C)N(CC(=O)[O-])C(=O)N1CC[C@H](O)C1
",-0.9766,0.709387854818,3.614824897515159
"C[C@@H](N(C)c1cc(Cl)c(Cl)cc1N)C(C)(C)C
",4.4464,0.773146528916,2.9595120498976613
"C[C@@H]1CCC[C@H]1[NH2+]CCNC(=O)CC1CCCCC1
",1.825,0.713443423248,3.978823547961532
"CCC(=O)Nc1ccc(-c2csc([C@@H]3CN(Cc4ccccc4)CCO3)n2)cc1
",4.7321,0.613300927845,2.6520660919880954
"CCOCCC(=O)NC/C=C/c1ccccc1
",2.2426,0.7351952049860001,2.0248640700666165
"Cc1ccc2cc(/C=N/NC(=O)/C([O-])=N/c3nnc(-c4ccccc4)s3)c(Cl)nc2c1
",3.25572,0.21841259537,3.0173481288400823
"Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cs1
",5.64492,0.398148059741,2.0997509469535403
"COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[n+]2cc([O-])on2)c(F)c1
",1.839,0.509690177888,3.6358973536055945
"CC[C@H]([NH2+][C@H]1CCc2[nH]ncc2C1)c1ccc(OC)cc1
",1.9903,0.887560513101,4.183348712086885
"NC(=O)C[NH+](Cc1ccccc1)Cc1cccc2cn[nH]c12
",0.6333,0.635231121499,3.767575947336885
"O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1C[C@H]2CC=CC[C@H]2C1
",3.7472,0.7591427899609999,3.2205371462942782
"C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
",4.1031,0.630736705741,2.5532678048233244
"Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1Cc1ccc(F)cc1
",4.59564,0.406511786016,2.7750376074417393
"O=S(=O)(NCCc1csc(-n2cccn2)n1)c1cc(F)cc(F)c1
",2.128,0.7238445641429999,2.619270360551104
"NC(=O)C1([NH2+]Cc2nnc(Cc3ccccc3)o2)CCCCC1
",0.912,0.839941434991,3.285356076073718
"Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl
",4.30324,0.735849543055,2.140395863090035
"Cc1nc2c(cc1NC(=O)C(C)(C)C)nc(C)n2Cc1cccc(Cl)c1
",4.73444,0.692215550889,2.4077792186077573
"C[C@H](Cl)C(=O)c1ccc(O)cc1
",2.2022,0.566976841051,2.3742590554041194
"CC(C)C[C@H]([NH2+]C[C@@H]1CCC[C@@H](C)C1)C(=O)N1CCC(CO)CC1
",2.0217,0.749116791607,4.179439634692112
"CC[C@H]1CCCCN1C(=O)CC[C@H]1CCCO1
",2.7367,0.750812572532,2.8792577068998066
"C[NH2+]C1CCC(N(C)c2ccc([N+](=O)[O-])cc2)CC1
",1.5354,0.668642982172,3.225144734525969
"Cc1c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)oc2c(Cl)cccc12
",4.57322,0.563159833043,2.231435113828917
"CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCOCC2)n1
",3.871280000000001,0.58580925611,2.489629489463661
"CN(C(=O)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1)c1ccccc1
",4.48,0.633816268286,2.164165211276094
"CC[C@@H]1CCCCCN1C(=O)Nc1cnn(CC(F)F)c1
",3.3347,0.909995876272,2.9476747226422724
"CNC(=O)CC1CCN(C(=O)c2cc(C)cc(Br)c2O)CC1
",2.45142,0.859736808428,2.2954456648790647
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ncccc1CCl
",1.4663,0.836572301797,4.85865928116743
"CCc1ccc([C@H](O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])s1
",1.6762,0.849381567808,4.258100337061402
"N#C/C(=C/c1cc(Cl)cc(Cl)c1Cl)C(=O)NCc1ccccc1
",4.87018,0.456517831269,2.222808042204603
"COc1ccc(NC(=O)[C@H](C)Sc2c([O-])on[n+]2-c2ccccc2)cc1Cl
",2.8062,0.497337668604,3.3136434052270163
"CN(C)C(=O)C1CCN(C(=O)NC[C@H](c2cccs2)[NH+](C)C)CC1
",0.4435,0.824214955545,3.6705197909932927
"COc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)c(OC)c1OC
",3.2222,0.910127203631,2.894096675113147
"COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(C(C)C)CC1
",1.4928,0.614619871373,3.4036733634305776
"Cc1ccc([C@@H](CNC(=O)Nc2ccc(C(=O)NC(C)C)c(C)c2)[NH+](C)C)cc1
",2.4489400000000003,0.579163013301,3.275346181340291
"COc1ccccc1Oc1ccc(C(=O)N[C@H]2CCSC2=O)cn1
",2.6444,0.895263183651,2.730172664207036
"O=S(=O)(/N=C(\[O-])CSc1ccc(F)c(F)c1)c1ccc(Cl)s1
",2.9195,0.448745996882,3.0502502802636804
"Cc1cccc(Cn2nc(C)c(/C=C(\[O-])NC3CC3)c2C)c1
",2.26736,0.8629794185040001,2.7145115034667064
"C[C@@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccc2c(c1)OCO2
",2.58978,0.8406429089390001,3.5764254609421537
"COc1cc([C@@H]2c3cccn3CCN2C(=S)Nc2ccccc2)cc(OC)c1OC
",4.3159,0.591582227843,2.8103722736038814
"CC(C)(C)C(=O)NNC(=O)c1cnccn1
",0.2837,0.684257587768,2.3194475808939483
"Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
",4.49802,0.376314006019,3.5709971449714093
"CC[NH+](CC)C[C@@H]1CCN(C(=O)CSc2nc(C)c(C)c(C)c2C#N)C1
",1.74384,0.743298182581,3.951327576634373
"CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C)CC3)C2=O)cc1
",0.81,0.658199510595,3.7495017796234738
"C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(O)cc1
",3.1996,0.662807171099,1.8241531580288013
"Cc1nn(C(C)(C)C)cc1[C@H](C)[NH2+][C@H](C)Cn1ncc2ccccc2c1=O
",2.36952,0.752167120585,4.11838428957876
"COc1ccc(F)cc1NC(=O)NC[C@H]1CCCO[C@@H]1C(C)(C)C
",3.7971,0.851217169262,3.107382513322138
"Cc1ccc(C(=O)C[C@@H](C)n2nnc3ccccc32)cc1
",3.57372,0.669065101024,2.4934959221207595
"Cc1ccc(C(=O)NC[C@@H](C)c2ccsc2)cc1S(N)(=O)=O
",2.23742,0.878071602517,2.682300274259962
"COc1ccc(OCc2ccccc2Cl)c(CBr)c1
",4.8225,0.693962838814,1.8373027896783607
"CC(C)c1ccc2occ(CC(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)c2c1
",4.3761,0.556398329903,3.111853733528765
"COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCc3ccco3)CS[C@@H]21
",2.1830000000000003,0.8667307490680001,3.3158570479736285
"Cc1cc(C)nc(CNC(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)n1
",2.80324,0.7895189770919999,2.3214392816069687
"C[C@H]([NH2+][C@@H]1CCC[C@@H]1C)c1ccoc1
",2.0926,0.7874459251279999,4.809198650607779
"COc1ccc2cc3cc(C(=O)N[C@H]4CCC[C@@H](C)[C@H]4C)oc3nc2c1
",4.5441,0.7182501413979999,3.371029602196349
"C=C(C)CN(CC)C(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2cc(C)on2)CC1
",1.02952,0.719166933973,4.114602982918232
"COc1ccc(OC)c(S(=O)(=O)NCCc2ccc(Cl)cc2)c1
",2.8782,0.8225506411460001,1.793079676819989
"Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c[nH]1
",3.5463400000000003,0.670186724849,3.0205492521509454
"CCCN(CC(=O)NC)C(=O)C1C[C@@H](C)O[C@H](C)C1
",1.1746,0.82587713402,3.2947218120503843
"CN(C(=O)c1cccc2cc[nH]c12)C1CCC1
",2.7924,0.837411452019,2.2707204279944038
"CCOCc1ccc(NC(=O)c2csc(COC)n2)cc1
",3.0783,0.843403436742,2.040973620432169
"O=C(Oc1cccc(F)c1)[C@@H]1C[C@@H]1c1ccccc1F
",3.6739,0.61314449847,2.7411314598210925
"COC(=O)c1ccc(C[NH2+][C@H](C)c2cc(F)c(F)c(F)c2)cc1OC
",2.7237,0.6379566548110001,3.4498886962362736
"C[C@H](Cc1ccsc1)NS(=O)(=O)c1cccc(-n2cnnn2)c1
",1.6333,0.736684504032,2.921707179557528
"O=C(c1ncccc1C(F)(F)F)N1CC[C@H](Oc2cccnc2)C1
",2.7889,0.8589439162610001,2.8320865536424105
"O=C(NCc1ccc(COC2CCCCC2)cc1)c1cnc2sccn2c1=O
",3.5353,0.6743923896189999,2.373477338283676
"O=C(Nc1cccc2nsnc12)C12CC3CC(CC(C3)C1)C2
",3.8462,0.887137873158,3.675997564373908
"CCS[C@@H]1CCCC[NH+](CC2(CO)COC2)C1
",0.1858,0.7588893767460001,5.089797934529318
"Cc1ccc(CCC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
",3.63336,0.7934258516920001,2.176705302110708
"Cc1ccc(N)cc1NC(=O)CSC[C@H](O)CO
",0.60212,0.578475555521,2.6529382771310552
"C[C@H](S[C@@H]1NN=C(c2cccs2)N1N)C1=NC(=O)C2=C3CC[C@@H](C)C[C@H]3SC2=N1
",3.1631,0.680340134699,5.280442295458215
"COc1cc(C(=O)NNC(=O)Nc2ccc(N(C)C)cc2)ccc1Cl
",2.8811,0.724496866674,1.9589274903572456
"COC(=O)c1ccc(C[NH2+]CC(C)(C)O)[nH]1
",-0.3644,0.622664958681,3.8693570621104074
"COc1cc(C=O)cc(I)c1OCC(=O)NCc1ccco1
",2.4005,0.555576959691,2.2888901065664093
"COc1ccc(C[NH+]2CCC(c3cnn(C)c3)CC2)cc1OC(F)F
",1.9926,0.8689857789700002,3.605368895981627
"Cn1cc(NC(=O)c2cc3sc(Nc4ccccc4)nc3s2)cn1
",4.0872,0.556797109161,2.416258518275733
"CSc1nc([O-])nc(C)c1C(=O)NC[C@@H](C)[NH+]1CCC[C@H](C)C1
",0.013619999999999998,0.600556855885,5.127932727999363
"Cc1nn(C)c(Cl)c1CS(=O)(=O)CC(=O)Nc1cccc(Cl)c1
",2.58882,0.867686457683,2.3766362990284247
"CCSc1ccc(NC(=O)N2C[C@H](O)C[C@H]2C2CCCCC2)cn1
",3.741,0.789396555423,3.261174608183799
"COc1cc(-c2ccc(O)c(-c3ccno3)c2)cc(OC)c1OC
",3.74,0.74714864416,2.333876695392732
"CC1(C)CCC[C@H]1NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1
",0.6127,0.862779968718,3.370992295747131
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1
",3.13702,0.538954718809,2.3837140627893265
"CCCc1cc(C(=O)NCc2cc(N3CCOCC3)ncn2)ccn1
",1.5907,0.8670210981659999,2.389283269896348
"Cc1cc(C[C@H](C)NC(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)n[nH]1
",2.80202,0.59032838153,3.3044768699713405
"Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C)cc2)N(Cc2cccnc2)C3=O)cc1
",4.83394,0.515467265252,2.7198662283259853
"C[NH2+]Cc1cnc([C@@H]2CN(C(C)C)CCO2)s1
",0.618,0.874369688019,4.200601383529145
"Cc1ccc(C[NH+]2CCC(N(C)S(C)(=O)=O)CC2)cc1
",0.43372,0.8943276842479999,3.5798875436431867
"N#Cc1ccc(-c2noc(C3CCOCC3)n2)nc1
",1.89728,0.820324362362,2.534048394073966
"Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccn1
",2.55052,0.6746122848430001,1.8040617156580456
"CCC[C@H]1CN(C(=O)C2CCN(S(=O)(=O)CC)CC2)CCO1
",1.0756,0.765466009556,2.829585066189344
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)c2ccc(Oc3ccccc3)o2)C1
",4.1233,0.7114601320720001,3.0009207331622383
"COc1cc(NC(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)cc(OC)c1
",5.2098,0.361827159992,2.0930388326969407
"CC[NH2+]Cc1cnn(-c2ccc(F)cc2C)c1C(F)F
",2.34072,0.899245732685,3.4514405506361925
"C[C@@H]1CCN(C(=O)NCC2(c3cccc(Br)c3)CC2)C[C@@H]1O
",2.893,0.856342918556,3.2501578309347887
"N#CCOc1cccc(CC(=O)N2CCO[C@@H](c3cccc(O)c3)C2)c1
",2.43718,0.893376215828,2.8038660988445585
"CNS(=O)(=O)[C@H]1CCN(c2cnccc2C#N)C1
",0.08118,0.8598210702529999,3.355815727680505
"O=C1N[C@H](c2ccco2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
",2.3835,0.738701425678,3.524962394737768
"Cn1ncnc1NC(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1
",-0.1198,0.823651222947,4.456159553898816
"CCN[C@@]1(C#N)CCC[C@H](Sc2ccc(OC)cc2)C1
",3.60178,0.876993601571,3.4320035245984193
"O=C([O-])[C@@H]1CCC(=O)N(CCCOC2CCCCC2)[C@H]1c1ccco1
",2.0486,0.7076278930500001,3.6430172042500217
"COC(=O)C1(NC(=O)Cc2ccc(-n3cccn3)cc2)CCCCC1
",2.4069,0.8479538402269999,2.3555204669458742
"Cc1ccc(-c2ncco2)cc1NC(=O)N[C@H](CO)c1cnn(C)c1
",2.23862,0.661507566318,3.0476327469659905
"Cc1noc(C)c1C[C@@H](C)NC(=O)CC1(O)CCCC1
",2.03384,0.8692149741680001,3.1149475376394684
"O=C(Nc1nncs1)c1ccnc(NC2CC2)c1
",1.7597,0.882753062218,2.3514941242167677
"CC(=O)C[C@@H]1CCC[NH+]1CCc1cccs1
",1.317,0.829823615659,4.722278908304653
"CN(Cc1ccccc1)C(=S)NC[C@@H]1CCCO1
",2.1719,0.845211453473,2.4819903904023963
"COc1ccc(CN2Cc3cc(NC(=O)C(C)C)ccc3OCC2=O)c(OC)c1
",3.2195,0.796076560002,2.314225605281909
"COC(=O)c1c[nH]c(C2([NH3+])CCC2)n1
",-0.1826,0.664302083163,3.8420927314411255
"Cc1ccc(NC(=O)CSc2nnc(C(C)(C)C)n2N)cc1C
",2.6370400000000003,0.661189630596,2.222032825083014
"Cc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Br)cc4)cc3)nn12
",3.61892,0.4653240681270001,2.253710108765226
"CCOC(=O)c1ccccc1OC(=O)c1sc(C)nc1C
",3.15584,0.632118285345,2.022432745100604
"Cc1nc(C)c(C(=O)NC2CC[NH+]([C@H](C)c3ccccc3)CC2)o1
",1.82974,0.906217335409,3.9329738839591517
"CNC(=O)c1ccc(CS[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1
",4.0991,0.763063512671,2.4347128355240955
"O=[N+]([O-])c1c(NC[C@H]2CCCO2)ncnc1NC1CCCCCC1
",3.1104,0.461579116992,2.897695215568717
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](Oc2cccc(C)c2)C1
",-0.39178,0.819212860353,4.2860574709883705
"CCn1cc(NC(=O)NC[C@@H](C)[NH+]2CCCC2)cn1
",0.0917,0.72628411602,4.205485347777209
"Cc1nc(N(C)C)sc1C[NH+]1CCC[C@@H](C)[C@@H]1C
",1.72082,0.907823095912,4.926430673011165
"CCCc1cc(NC(=O)N2CCO[C@H](c3ccco3)C2)n(C)n1
",2.571,0.938024046828,3.2069211655715137
"O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc([N+](=O)[O-])cc1
",3.9217,0.402633691365,2.208332874079046
"CCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(COC)ncn1
",2.8088,0.835864180683,3.4623264131722227
"COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)c2ccccc2)cc1
",5.4391,0.466436447615,2.086153932510236
"Cc1cc(C)n(CC(=O)NNC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)n1
",2.10074,0.687460300289,3.3372652815597514
"C=CCN(Cc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1
",4.4252,0.640642090093,2.217427843131333
"Cc1nc(N)ncc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1
",2.99132,0.91757646981,2.6449027361317548
"Cc1ccc(F)cc1NC(=O)N1CC(=O)N2CCc3cc(F)ccc3[C@@H]2C1
",3.2467200000000003,0.823306686957,2.8244606117047493
"CN(CC(=O)N1CCC[C@@H](c2ccccc2)CC1)c1ncnc2[nH]cnc12
",2.5854,0.76789304894,3.028665644247156
"Cc1ccc(NC(=O)C(=O)NNC(=O)CCc2cccnc2)cc1C
",1.41714,0.584676013276,2.0697002471656543
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N(C)Cc1cnccn1
",1.6978,0.901412362517,3.831061757089991
"C[NH+](Cc1ccc(C#N)o1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",0.52178,0.896455779602,4.872123895272113
"O=C1c2ccccc2C(=O)N1Cc1ccc(-c2nc3ccccc3o2)cc1
",4.291,0.493778613718,1.9287610153920625
"Cc1c(NC(=O)c2cccnc2N2CCCC2)cccc1[N+](=O)[O-]
",3.15072,0.6790339666249999,2.0544531659809677
"O=C([O-])c1ccc(CNC(=O)c2ccc(F)cc2Br)o1
",1.4747,0.922188378523,2.5312981730138144
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ncc(C)s2)cs1
",4.24452,0.640698122414,2.610229489463661
"O=C(c1scnc1C1CC1)N1CCc2cc(Br)ccc21
",3.9859,0.792828491093,2.654291503893461
"Cc1c(C(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2n1C
",4.20672,0.526511752136,2.2092658786779378
"Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1
",4.61372,0.595983100916,3.2507842890670697
"CCn1c([C@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)nc2ccccc21
",3.1701,0.588356796255,3.23025301708296
"COc1ccc(CNC(=O)N[C@H]2CCc3ccccc32)c(OC)c1OC
",3.1991,0.8215429354359999,2.5666724772229355
"COc1cc(C)c(C)cc1S(=O)(=O)NCC1(c2ccc(F)cc2)CC1
",3.46124,0.836705430047,2.273276349298815
"O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1ccccc1F
",3.3647,0.7027924721690001,2.2782361857912843
"CN(C)[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1c(F)cccc1F
",3.05,0.791746342816,3.1241860867005378
"COc1ccccc1C(=O)Nc1ccc(Cl)cc1C
",3.90932,0.8916817014280001,1.4802367519425133
"N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccccc1
",2.81818,0.394745247939,2.0228590629146623
"N[C@H]1C(=O)Nc2cc(Sc3ccc(F)cc3)c(Cl)cc21
",3.5822,0.869302679968,3.039882053123983
"C=CCN1C(=O)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2C1=O
",2.51872,0.510185863484,2.3712489629941675
"O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Br)o1
",4.8231,0.446291645524,2.4536047712304465
"Cc1nc(NCc2ccc3c(c2)OCO3)ccc1I
",3.33542,0.8291568108580001,2.32512530716088
"Cc1ccc[n+](/C(C(=O)c2ccc(Cl)s2)=C(/[S-])NC[C@H]2CCCO2)c1
",3.3219199999999995,0.346680031904,3.8114080449074863
"COc1ccc(CN(C)C(=O)C(=O)Nc2cc(F)ccc2F)cc1F
",2.7096,0.857120458873,2.1451301954526603
"Cc1ccc(C)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2F)c1
",4.05326,0.598567011778,3.253574325306745
"CCc1ccc(S(=O)(=O)NC[C@H](C)C#N)cc1
",1.68698,0.8734817381209999,2.5024311912214543
"O=C(Cc1c[nH]c2ccccc12)NNC(=O)CC1(O)CCCC1
",1.5530000000000002,0.650814225339,2.412362150596211
"CC(C)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
",2.1587,0.605892162533,2.2661200935462418
"COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C
",4.46772,0.5185078545740001,2.2391844766648763
"N#Cc1cccc(NC(=O)CS[C@H]2N=C3C=C(c4ccccc4)N=C3C(=O)N2Cc2ccccc2)c1
",4.49268,0.503507344964,3.407239521042001
"C[NH+](C)C(C)(C)[C@@H](O)Cc1ccccc1
",0.5131,0.755170255965,3.527538882030968
"CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1ccccc1F
",2.9249,0.675607531894,2.8698009758546608
"Cn1ncc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c1-n1cccc1
",2.8532,0.59845064788,2.5452554511397607
"CCn1c(N)c(C(=O)C[NH+]2CCC(C)CC2)c(=O)[nH]c1=O
",-1.3638,0.630885756253,3.8459027297439103
"CC(=O)[C@H](C)C(=O)c1ccccc1
",2.0944,0.523853669374,2.287944139609504
"C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccncc1
",3.5125,0.648776213608,2.3989143156793915
"COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3ccccc32)cc1
",4.4228,0.468286724057,2.661902970633337
"C[C@H](CNC(=O)CNc1ccc(C#N)cc1)c1ccsc1
",2.95158,0.85358772905,2.70927669135153
"O=C(NC[C@H]1CC[NH+](Cc2c[nH]cn2)C1)c1cccc2c1NCCC2
",0.6026,0.656141614643,4.493158420466237
"CC(C)CCOC(=O)C1=CC=CN2CCS(=O)(=O)N=C12
",1.0733,0.735473832183,3.085584886300528
"COc1ccc(-n2nc3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1Cl
",4.5514199999999985,0.345829379815,2.2904389821169846
"CC[C@H](C)c1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
",3.82692,0.7545098996590001,2.9031466588253743
"C[C@@H]1CC=CC[C@H]1COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.5492,0.536422195717,3.0876820647765357
"Cc1cc(Oc2ncnc(NCc3ccc(Cl)cc3)c2N)ccc1Cl
",5.07842,0.624554869777,2.164752644627347
"O=C(NCc1ccccc1)c1cccnc1Nc1ccccc1Br
",4.5177,0.652620064396,1.8362273094845245
"Cc1ccc(NC(=O)c2ccccc2NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1
",2.74212,0.830090745791,2.9316952021226026
"O=C1N[C@]2(C[C@H]3CC[C@@H]2[NH+]3Cc2ccco2)Nc2ccccc21
",1.151,0.789702783053,5.968902686748568
"CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(O)[C@H](C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23
",1.3428,0.568490823301,5.484628007059836
"C=CCCC(=O)N1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C
",3.3658,0.755174673959,2.9882930272010797
"C[C@H](/[NH+]=C/c1ccccc1)[C@@H](C)/[NH+]=C/c1ccccc1
",0.1628,0.740565938519,4.305481564525824
"CC(C)Oc1cncc(C(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)c1
",4.48238,0.5772657558600001,2.948760834811294
"Cc1ccc(C)c(S(=O)(=O)N(CCC#N)C2CC2)c1
",2.37022,0.8309949945690001,2.2974109344747418
"COc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1C
",2.6904,0.942547618439,2.3964967577764447
"CN(C1CCC(C)(C)CC1)S(=O)(=O)C[C@@H]1CCC[NH2+]C1
",1.1902,0.8584688803030001,4.2926963488282786
"Cc1csc(CCCCNC(=O)C(=O)Nc2ccc(F)cc2F)n1
",2.8073200000000003,0.615653200057,2.220382057721361
"O=C(Nc1cccc2cccnc12)C1CCN(c2cc(-n3ccnc3)ncn2)CC1
",3.0656,0.560659387232,2.476674378459885
"O=C1CCCC(=O)N1CCS(=O)(=O)NCC#CCOc1cccc2ccccc12
",1.6805,0.554183943999,2.6680382301403185
"O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1cc(Br)ccc1Cl
",4.7612,0.685715497313,2.505583768986956
"CCCOc1cccc([C@@H]2C(N)=NC(=O)N2CC(C)C)c1
",2.9653,0.8666423508939999,3.0617546489112097
"Cc1ccc(N(Cc2ccco2)C(=O)[C@@H]2CCC(=O)O2)cc1
",2.82682,0.8089833077230001,2.824800054479743
"O=[S@](Cc1nnc(-c2cccc(F)c2)o1)c1cccc(F)c1
",3.3226,0.726516216447,2.9492813731610603
"COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(C3CC3)C2)c(OC)c1
",2.3782,0.811355307474,2.9741737768204963
"CC1(C)CCSC[C@@H]1Nc1ccccc1OC(F)F
",4.2316,0.859164289976,3.272921535488868
"COc1ccc(CCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1
",3.6909,0.688169013577,2.42131902192148
"COCC[C@@H](C)C(=O)N(Cc1ccco1)c1ccc(C)cc1
",3.79382,0.7574598978470001,2.7008033511830387
"CCCN(CCC)c1cc(C(=O)[O-])cc(C(F)(F)F)c1
",2.6953,0.804517924861,2.786644097278229
"COc1cc(S(=O)(=O)N2CCCCCC2)ccc1NC(C)=O
",2.2183,0.922771914187,1.8591165476028984
"Nc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc(F)cc1
",1.9611,0.754858611178,1.9846461819164407
"O=C(NCCOC[C@H]1CCCO1)NC1(c2ccc(F)cc2F)CCCC1
",3.2289,0.7153806914849999,3.0683110219214815
"COC(=O)c1cc(C)ccc1NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",2.13092,0.840089718434,2.7033990832154053
"CC[C@@H](C)NC(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",3.1644,0.834466969647,2.689755357736317
"Cc1c(C(=O)NOCC(N)=O)cnn1Cc1ccccc1
",0.38652,0.767246975872,2.2930198916186093
"CNC(=O)c1ccc(NC(=O)[C@H](C)c2cccs2)cc1Cl
",3.5033,0.8842907119310001,2.579416717876727
"Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
",4.0270800000000015,0.77876170831,3.629845949830585
"CC(C)(C)c1csc([C@@H]2CN(Cc3c(F)cccc3F)CCO2)n1
",4.2923,0.7899438300239999,3.0513498817980107
"C1=NN(Cc2ccccc2)[C@@H]2N[C@@H](c3ccccc3OCCN3CCOCC3)N=C12
",2.2681,0.767397281689,3.716283462350031
"CC(C)[C@H](CN[C@@H](C)[C@@H]1CCC[NH+](C)C1)[NH+](C)C
",-0.9417,0.5888170069950001,6.041087355072556
"C#CC[C@H](OC(=O)c1csc(Br)c1)c1ccccn1
",3.827,0.6097118245800001,3.2656956041874663
"C[C@H]1CC[C@H](C)N1C(=O)c1ccnc(OC2CCC2)c1
",3.0259,0.841244167822,3.1227812140142674
"COc1ccccc1OCC(=O)N1CCO[C@@H]2CCCC[C@H]21
",2.244,0.8578298370790001,2.7949407675678266
"Cc1nsc(C)c1NC(=O)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1
",3.54644,0.690550760414,2.5001075407853897
"O=C(Cn1cc(Cl)cn1)NCc1ccco1
",1.4459,0.887399889822,2.1909136927396364
"CCCC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@H]2c1ccc(OC(F)(F)F)cc1
",4.2389800000000015,0.8299070244429999,3.9800723806139615
"O=C(c1cnn(-c2ccccc2)n1)N1CCN(C[C@H](O)C2CC2)CC1
",0.7959999999999999,0.884744138152,2.855510076326772
"Cc1noc(C[NH2+][C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)n1
",1.65622,0.894665734409,5.394126382057856
"COCCC1(CNC(=O)[C@H]2CCO[C@@H]2C)CCC1
",1.7344,0.792106539586,3.6203067017576007
"CC(=O)Nc1ccc(C[NH+]2CC[C@]3(CCCN(Cc4ccccc4F)C3)C2)cc1
",2.8551,0.8095404615330001,4.267112806667809
"CCN1C(=O)[C@](C)(C(=O)Nc2c(C)nn(C)c2C(=O)OC)Sc2ccccc21
",2.37112,0.623830251577,3.1788458382540874
"CCc1ccc(CCNC(=O)N2CCC[NH+](C(C)C)CC2)cc1
",1.5001,0.8562712530600001,3.5426054474434894
"CC[C@@H](c1ccncc1)[NH+](C)CC(=O)N(C)C1CC1
",0.6682,0.8326108947030001,4.243538432307957
"CCS(=O)(=O)CC(=O)N[C@@H](C)c1ccccc1Br
",2.061,0.9005311621809999,2.6212858046035805
"CC(=O)c1ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)cc1C
",3.43942,0.8088676683570001,2.2603407444366677
"Cn1cnnc1CNC(=O)C[C@H]1C[NH2+]CCO1
",-2.2164,0.662310995547,4.181511881959287
"CCOc1cc(C(=O)N[C@@H](CO)CC(C)(C)C)ccn1
",2.0072,0.84007664665,2.8504496355415654
"COc1ccc(CCC(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1
",4.0613,0.67580126388,2.0571551731330544
"O=C(c1ccc(N2CCCS2(=O)=O)cc1)N(CCCN1CCOCC1)c1ccccc1
",2.5956,0.6562154222600001,2.4243329343716287
"CCN(CC)C(=O)NC[C@H](C)C[NH+]1CCCCC1
",0.7427,0.734826716555,4.3270154199881965
"COC(=O)[C@@H](C)NCc1cc(C(N)=O)cs1
",0.4981,0.7514398426350001,2.8895417072694802
"CCn1cc(Br)cc1C(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1
",2.1516,0.793330062684,3.3228503532084046
"Cc1ccc([C@@H]2C[NH2+]CC[C@@H]2c2c(F)cccc2F)cc1
",3.10772,0.8630950137469999,3.825954588505548
"C[NH2+][C@@H](c1cc(F)cc(Br)c1)c1cc(C)c(F)cc1F
",3.4574199999999995,0.8588377780940001,3.6547368150287456
"O=C(CNC(=O)c1ccoc1)NCc1cccc(CN2CCCC2=O)c1
",1.4482,0.794229633407,2.2435224125405835
"CCN1C(N)=[NH+]C[C@H]1[C@@H]1CCC[C@H](C)C1
",-0.0879,0.689366693386,4.637823876027249
"C[C@H]1C[C@@H]([NH2+][C@@H](C)c2cccc(F)c2)C(=O)O1
",1.1541,0.812944324366,4.32207534233721
"O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NCc1ccccc1F
",4.5659,0.728838173897,4.626065099666586
"CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(O)c(O)cc23)CC1
",2.2569,0.613276614141,2.376224298636359
"COCCCN1CC2(CCN(C(=O)CCn3nnnc3C)CC2)CC1=O
",0.24922,0.6595448822810001,3.2625034543539133
"Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCOCC(=O)[O-]
",-1.1051799999999998,0.67255365252,2.503892246805796
"C[C@H](NC(=O)CCCn1ccnn1)c1ccc(-c2ccc(F)cc2)cc1
",3.7418,0.684215029362,2.570844560383017
"[O-][n+]1ccc(Sc2ccccc2)c2ccccc21
",3.6244,0.501621076932,2.4218290689527286
"CCCN1CCN(C(=O)C2CCC2)[C@H](Cc2ccccc2-c2ccncc2)C1=O
",3.5406,0.7389919851540001,2.8891244335897976
"Cc1ccccc1CC[NH2+][C@@H]1CCCC[C@H]1O
",1.40442,0.8201946554039999,3.8853475028181736
"CCN1CC[NH+](C2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)CC1
",2.3668,0.752976442979,3.5150836975986803
"CCC[NH2+][C@@]1(CO)CC[C@H](Sc2ccc(C)cc2C)C1
",2.65254,0.84306226333,4.468973521706575
"CC(C)C[C@H](NC(=O)Cn1cnc2ccccc2c1=O)c1nc2ccccc2[nH]1
",3.1764,0.5220806274840001,2.7291096050448456
"O=C(CC[C@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1)NCc1ccccc1Cl
",2.3052,0.7065051531209999,2.8508619997903466
"CS(=O)(=O)N1CCC(C(=O)OC[C@H]2CC2(Cl)Cl)CC1
",1.395,0.583365844424,3.0305233990592613
"CC(C)c1ccc(CS(=O)(=O)[C@@H](C)c2nc(C(C)(C)C)no2)cc1
",4.1665,0.777619778251,2.9959738556786077
"C[C@H]1CCC[C@@H]1[NH2+]C[C@@H](c1ccco1)N1CCCCC1
",2.5586,0.895180113599,4.206403293162357
"CCCC1(CCC)CN(c2ccc([C@@H](C)[NH3+])cc2)C1
",3.3961,0.81920040869,3.4673378132604444
"C[C@@H]([NH2+]CCNS(=O)(=O)c1ccccc1)c1cncc(F)c1
",0.8236,0.752517603319,3.457873078230186
"CN(C(=O)c1ccc(C#N)cc1)C1Cc2ccccc2C1
",2.79768,0.8409694581999999,2.087561312739864
"O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccco1
",4.0465,0.422990964389,2.103501617335789
"CC(=O)N1CSC[C@@H]1C(=O)N1CCc2ccc(F)cc2[C@@H]1C
",2.1928,0.798084184528,3.337579268513603
"C[C@H](CCc1ccco1)[NH2+]Cc1cc(C(N)=O)cs1
",1.5247,0.813941791896,3.941100732392593
"O=C(C[NH+]1CCSCC1)Nc1cc2c(cc1Cl)OCCCO2
",1.0715,0.873388277997,3.6417723956482964
"Cc1c(C(=O)c2oc3ccc(F)cc3c2C)c([O-])n(C2CCCC2)c(=O)c1C#N
",3.64182,0.616126994752,3.0730493445981484
"COC(=O)[C@@H](C)[C@H](C)Sc1ccc(N)c(F)c1
",2.6976,0.509413910665,3.3320960114523963
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)c1nc([O-])c2ccccc2n1
",2.21,0.869900786208,3.6468389406447503
"O=S(=O)(NCc1cccc(OCC(F)F)n1)c1ccc(Cl)nc1
",2.2524,0.76470312535,2.577334484512296
"Cn1c(=O)c2ccc(C(=O)N[C@H]3CCCN(c4ncccn4)C3)nc2n(C)c1=O
",-0.179,0.675349243761,2.9439015759302656
"COc1ccccc1CN(Cc1cccs1)C(=O)[C@H]1CCCO1
",3.4645,0.7959523021639999,2.638724359392618
"O=C(CN1CCCOC1=O)NCc1nn(-c2ccccc2)c2c1CCC2
",1.8195,0.894676631272,2.5069699752936216
"CC[C@@H](C)n1c(Cc2ccccc2)nc2ccccc21
",4.5981,0.643429182808,2.3247536143214056
"CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2C[C@@H]2C)c1
",2.9118,0.784068355679,2.9102485182087623
"O=C(COc1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1
",3.7519,0.695106617162,2.0663616756984773
"C[C@@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1
",4.2692,0.729353555929,2.617161362854267
"C/C(=N\NC(=O)COc1ccc(Br)cc1C#N)c1ccc(Br)s1
",4.06398,0.523961067854,2.5118162152815278
"O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N[C@H]1CCS(=O)(=O)C1
",0.9747,0.612007138485,2.787349114778958
"C[C@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1cccnc1Cl
",1.8184,0.879673651605,4.099486440644752
"C[NH+](Cc1cc2c(cc1O)OCO2)[C@@H](CCO)c1ccccc1
",1.2593,0.759485880925,3.9380845872010593
"CC1([C@@](C)(NCc2cccs2)C(N)=O)CC1
",1.8818,0.8278357228859999,3.481773907627262
"Cc1cc(C)n(-c2nc3c(c(=O)n(CCC(C)C)c(=O)n3C)n2C)n1
",1.28234,0.722299966231,2.645509559942429
"COC1CCN(c2ccc(N)c(OCC3CC3)n2)CC1
",2.0678,0.896383695462,2.424421058549333
"CCc1nnc(S[C@H]2CCCC[C@@H]2O)n1N
",0.9499,0.782989149566,3.4920209818832486
"Cc1cc([C@H]([NH3+])[C@H]2CCO[C@@H]2C)c(C)cc1Br
",2.77394,0.890309914712,4.345392790568905
"COC(=O)c1ccc(Oc2cccc(OC)c2)cc1
",3.2741,0.776174036367,1.494318174293749
"C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O
",3.4911,0.759573592475,3.460828178744558
"CCc1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1
",1.9055,0.904651061521,1.819387557850684
"Cc1ccccc1NC(=O)Cn1ccc2ccccc2c1=O
",2.94862,0.799142088073,1.7323717088351085
"N[C@@H](c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(F)(F)F
",0.7785,0.671530642955,3.0002031122958885
"CN(CCOCC1CC1)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.2719,0.728353463594,4.396767044448449
"CC[C@H](CC1CC1)NC(=O)c1csc(/C=C/C(=O)[O-])c1
",1.8197,0.784712600316,3.565775789387718
"CN(C)C(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1
",3.3028,0.746962372297,2.4202322295605767
"C[N+](C)=C1C=C[C@@](/N=N/c2ccccc2)([C@]([NH3+])(O)[S-])CC1
",1.0071,0.383653036253,5.154366683996264
"CSc1ccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)cc1
",4.1087,0.7861704093549999,2.6931835013414847
"CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c1C
",4.7812199999999985,0.406879744244,2.6119461876338725
"Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N(CC[NH+](C)C)Cc3ccc(F)cc3)C2)c1
",2.46804,0.7185834135789999,3.3351291175503865
"COc1ccc(CNc2ccccc2C(=O)NC2CC2)c(Cl)c1
",3.8529,0.818603102712,1.840571252263775
"Cc1cccc(C(=O)N2CC[NH+]=C2N2CCCCC2)c1
",0.37332,0.8197988576440001,3.062898288760138
"NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
",1.8781,0.562274051095,2.163695816929877
"COC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)CC(C)(C)C
",1.1305,0.8222200895389999,3.151399506570767
"CC[C@@H](C)[C@@H]([NH3+])C(=O)Nc1cc(C)ccc1O
",1.29572,0.698001387566,3.4385113960677813
"CC[C@@H]1CC[NH+](Cc2ccc(OCc3c(C)noc3C)c(OC)c2)C1
",2.69384,0.83453912597,4.043775357012752
"CNC(=O)c1ccc(NC(=O)C[NH2+]C[C@@H]2CCCO2)cc1
",-0.2729,0.697731040501,3.3258828451976825
"O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCCCC2)cc1
",0.8246,0.613120071271,4.07317233656128
"Cc1ccc(C(=O)NNC(=O)CNC(=O)c2ccccc2Cl)o1
",1.43242,0.7432573907100001,1.9981585229738348
"COc1ccc(C(=O)NNc2nc3ccc(C)cc3s2)cc1
",3.37022,0.711074622502,1.9229277527911532
"CCc1cnc(CCNC(=O)c2c(C)nsc2NC)s1
",2.48462,0.859218618511,2.816192993193635
"CC(C)C[C@@H](C)NC(=O)c1scnc1C1CC1
",3.1849,0.8614232504880001,3.1183141343652654
"Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1
",3.15572,0.618430977366,2.719800310649463
"CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]3C)cc2)CC1
",1.6073,0.882562138273,2.662193002832627
"O=C(NCc1noc(Cc2ccccc2)n1)c1ccccc1Br
",3.3529,0.732025550812,2.0087737569003536
"COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccc3ccccc3c21
",5.4129,0.646638776766,2.72453750403294
"C[C@@H](CO)NC(=O)NC[C@H](C)Oc1ccc(F)cc1
",1.273,0.7372676062819999,2.7644869530180145
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
",4.1374,0.29410981031100003,2.2541889613308492
"C[NH+](C)CCCNc1c(F)cc([N+](=O)[O-])cc1Br
",1.4429,0.478339504918,3.5537423490688376
"COCc1ccc(CNC(=O)Nc2cc(C)nn2Cc2ccccc2)cc1
",3.70792,0.652723749007,2.0281555476368367
"CC(C)CN(C1CCCC1)S(=O)(=O)c1c[nH]c(CO)c1
",2.0963,0.848121748751,2.7090752359508787
"O=C(NCc1cnn(-c2ccccc2)c1)c1cccc2c3c([nH]c12)CCCC3
",4.1624,0.544501923209,2.3389017059230888
"COc1ccc(/C=C/C(=O)N2CC[C@H](C(N)=O)c3ccccc32)c(OC)c1
",2.7228,0.821141586753,2.851730247332279
"CN(CCCc1ccccc1)C(=O)Nc1cnn(-c2ccccc2F)c1
",4.1079,0.698438593576,2.1378633356175065
"N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1c(Cl)cccc1Cl
",4.5427,0.326350564454,2.331613922871137
"Cc1cc(C(=O)NCC(c2ccccc2)c2ccccc2)ccc1[N+](=O)[O-]
",4.46512,0.498214794075,1.9191865012985616
"Nc1cnc(N(Cc2cccs2)C2CC2)c(Br)c1
",3.6568,0.908361758414,2.668756602462503
"COc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccco2)C3=O)cc1
",4.3319,0.344619826606,2.8832382246865333
"O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
",3.6862,0.5621846386289999,1.9856581433565343
"COc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
",5.02349,0.414492283449,2.5136058809130954
"COc1cc(CC(=O)Nc2ccc(C)cc2OC)ccc1C
",3.50184,0.8981655012459999,1.7069541264175268
"O=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1Nc1nccs1
",1.329,0.568415179263,2.593631705088921
"Cc1ncc(C(=O)N2CCC[C@@H](CO)C2)c(Br)c1Cl
",2.65042,0.891417565152,3.0341848546805625
"Cc1cc(NC(=O)N2CCSC(C)(C)C2)ccc1C(=O)NC(C)C
",3.49252,0.858367841496,2.5189968276586576
"CNC(=O)CC1CCN(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)CC1
",1.6458,0.847452670308,2.308895580068046
"NC(=O)COc1c(F)c(F)cc(F)c1F
",1.1071,0.623987846507,2.2843473199873494
"O=C(NCc1ccco1)N1CCC(n2cc(-c3ccccn3)nn2)CC1
",2.4798,0.7784149447600001,2.4870256932598647
"CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(OC)c4)CC3)C2=O)cc1
",2.326,0.507588690779,2.6322091920135198
"O=C1CCN(Cc2cnc(-c3ccsc3)s2)CCN1
",2.1935,0.946149116529,2.6121505918761656
"Cc1nc(C(=O)Nc2ccc(F)cc2OCC2CC2)cs1
",3.63172,0.893585209017,2.1449810389458595
"CCN(CCC#N)C(=O)Nc1cc(NC(C)=O)ccc1OC
",2.42108,0.843477137599,2.12268028026368
"C[C@@H](Cn1cncn1)Nc1ccc(C(=O)Nc2ccccc2)nn1
",1.821,0.722858741721,2.7871376331511346
"CN1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
",3.3509,0.706016890342,2.017693023770237
"COc1ccc(C(=O)N[C@H](c2ccccc2)C(C)(C)C)nn1
",3.0024,0.932479696101,2.6525018379421823
"CC(C)NC(=O)C[C@H](Nc1ccc(Cl)cc1)C(N)=O
",1.5205,0.746979180139,2.4401954533579038
"O=C(CCn1cnc2ccccc21)N1CCC[C@H](n2cncn2)C1
",1.8816,0.739289170618,2.8946648023199932
"COC(=O)c1ccccc1NC(=O)C[C@@H]1Oc2ccc(C)cc2NC1=O
",2.50992,0.821978489891,2.630179135725486
"Cc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCCC2)cc1
",5.12004,0.647732175431,2.21000579269824
"Cc1cc(F)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
",1.4049200000000002,0.857340121589,3.3287527774508305
"CC(C)OC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
",3.978,0.4782856250550001,1.950228159253564
"CCOc1ccc(NC(=O)C(=O)N[C@H]2CC[C@H](C)C[C@@H]2C)cc1
",2.9647,0.830721337138,2.9442108186587053
"O=C1NCCc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc21
",3.6734,0.8713415132969999,3.31171284989691
"Cc1ccc2c(C[NH+](C)CC(=O)Nc3ccccc3C(F)(F)F)cc(=O)oc2c1
",2.77362,0.638303828675,3.4913399155175084
"Cc1nn(C)c(C)c1[C@H]1C(N)=NC(=O)N1CC1CC1
",1.28084,0.900315248104,3.5355673990592607
"CC1=C(c2cccc(Cl)c2)S(=O)(=O)N=C1Nc1ccc(C)cc1C
",4.5418400000000005,0.8171690619149999,2.454081055738269
"O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nc3cc(Cl)ccc3s2)CC1
",4.2112,0.645877935567,2.276184559530273
"C=CCOc1ccc(C[NH+]2CCC[C@@H](c3cn[nH]c3)C2)cc1OC
",1.9456,0.768312471826,4.380742673162299
"Cc1ccc(C)c(NC(=O)C(=O)NC[C@@](O)(c2cccs2)C(F)(F)F)c1
",2.86974,0.701966328434,3.0886457471962068
"CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C1
",2.3851,0.7673452155410001,2.4381509558151144
"CCCCc1noc([C@@H]2CC[NH2+][C@@H]2C)n1
",0.8514,0.813869623764,4.467631600294111
"CCOc1ccc(-c2nc(CC(=O)N[C@H](C)c3cccc(F)c3)cs2)cc1
",4.7678,0.610306231542,2.469664796993144
"Cc1ccc(C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1C
",3.0962400000000003,0.74622573618,2.0832180671011784
"C[C@@H]1OCC[C@H]1[C@H](Br)Cc1ccccc1[N+](=O)[O-]
",3.3258,0.477746123648,3.7028751062921694
"CCCNc1ncc(CN(C)c2cccc(OC)c2)s1
",3.61,0.823891064278,2.2964777387112765
"O=C(CCCC1CCCCC1)NC1CCN(C(=O)c2ccoc2)CC1
",3.751,0.828261219931,2.291478211940605
"CCC[C@@H](C)CC(=O)Nc1ccc(NC(C)=O)cc1Cl
",4.0632,0.800795123065,2.3592752765672054
"O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1
",4.7397,0.396224453242,3.0988353921504377
"C[S@@](=O)c1ccc(CNC[C@@H](O)c2cc(Cl)cc(Cl)c2)cc1
",3.554,0.810486578741,3.0633709456888862
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)N1CC[S@](=O)C(C)(C)C1
",1.8919,0.812275902164,3.720978324651359
"O=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1
",2.0816,0.6116443045009999,3.77909313815812
"CC[C@H](CSC)N(C)C(=O)c1cc(F)ccc1C
",3.34772,0.8016053003389999,2.8968242661420422
"O=C(Cc1c(F)cccc1Cl)Nc1ccc(Cc2nnn[n-]2)cc1
",2.3933,0.768480514201,2.98907226887296
"Cn1nnnc1SCC(=O)Oc1ccc(F)cc1
",1.0469,0.47510510829,2.0992154259919165
"O=C(Nc1ccnc2c(F)cccc12)c1ccc(F)cc1
",3.7653,0.7551396939499999,1.7707543896629383
"CCCNC(=O)c1ccc(NC(=O)C(=O)NCc2ccsc2)cc1Cl
",2.7962,0.670055311885,2.12733387353928
"COCCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",1.5453,0.452587469995,1.984591599587242
"CCc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1
",4.2107,0.589652968452,3.2497663994129686
"CCOC(=O)C1CCC([NH+]2CCC(C(=O)N(CC)CC)CC2)CC1
",1.2716,0.7502970949950001,3.61285255140678
"CC(C)(CNC(=O)[C@H](C[NH3+])Cc1ccccc1)S(C)(=O)=O
",0.0266,0.764662851425,3.4323208671757044
"CC(C)c1ocnc1CSC(C)(C)C
",3.8297,0.73915788587,3.2851421241536767
"CC(C)(C)[C@H](NCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)C(N)=O
",1.1172,0.7566401066439999,2.8266063716347194
"O=C(C[C@H](O)c1cccc(F)c1)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21
",3.0938,0.896116919373,3.4662153517997574
"Cc1nc(Cl)sc1C(=O)NCCc1cccc([N+](=O)[O-])c1
",2.98562,0.669314422377,2.221423461280976
"CC[NH+](CC)CCSc1cc2c(cc1Cl)[C@@H](NC)C(=O)N2
",1.5694,0.6718546507969999,4.357570829282563
"O=C1CCCN1C[C@H]1CCCC[NH+]1Cc1ccc([N+](=O)[O-])o1
",0.7476,0.6535145045530001,4.541535204381015
"CC(C)Oc1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
",4.1272,0.518071669853,2.422861682929458
"O=C(Nc1ccccc1OC(F)F)c1ccc(Cl)cc1
",4.1937,0.882320283279,1.6342655206661618
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1cnn(C)c1C
",2.29802,0.907533643077,3.9719939930401162
"CNS(=O)(=O)c1csc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1
",1.1297,0.66714469429,3.461960674494845
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)CC(C)(C)C)CC1
",1.5777,0.8019981169589999,2.5888687357984232
"Cn1ncc(C(=O)[O-])c1NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1
",-2.2876,0.697708287265,3.8077088517970084
"Cc1ccc(OCCn2c(C[NH+]3CCCCC3)nc3ccccc32)c(C)c1
",3.30094,0.715006043065,3.1390726025390934
"Cc1ccc(NC(=O)CN2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)cc1C
",2.23708,0.739737236696,2.9945106214397548
"Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1cccc(Br)c1
",3.789,0.517898651095,3.1051196818180724
"O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(Br)c1
",3.193,0.5655717292360001,2.6785652163413456
"COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+](C)CCO)c(F)c1
",1.694,0.682897313342,3.491129649780108
"CN(C)c1cccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccco3)CC2)c1
",3.0274,0.772853182405,2.351590621585741
"COc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1
",4.47588,0.637940584611,2.341075520648296
"Cc1cc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2cccc(C)n2)on1
",0.16684000000000002,0.7176396157430001,4.066255939895565
"CCSc1ccc([C@@H](C)NC(=O)NCc2ccccc2CO)cc1
",3.8513,0.6474855583470001,2.5305539744568883
"CC(C)COC(=O)C[C@H]1C[NH2+]CCO1
",-0.4621,0.6517404498380001,4.259345786789011
"CCCn1nnnc1COc1ccc(C(=O)CC)cc1
",2.2548,0.725801524173,2.110331989723422
"C[C@@H](CC(C)(C)C)C[C@]1(O)C[C@@H]1C
",3.2197,0.702752962128,3.958078584155236
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CCC(=O)Nc1nccs1)C2=O
",2.283,0.857872145711,4.007657972856855
"NS(=O)(=O)c1ccc(N2CCC[C@@H]2C2CCCC2)c([N+](=O)[O-])c1
",2.4012,0.669567918189,2.7736560650470388
"COc1cc(/C=N\N2CC[NH+](Cc3ccc(C)cc3)CC2)ccc1OC(C)=O
",1.66352,0.47298194755,3.2915004292780488
"CCc1ccc(/C=C2\NC(=O)NC2=O)cc1
",1.4293,0.585986745173,2.168142321502179
"CCN[C@@]1(C#N)CC[C@H](n2cc(C(F)(F)F)cn2)C1
",2.49878,0.918349196863,3.9290044086393165
"Cc1ccc(F)c(NC(=O)C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c1
",0.97662,0.6925210994040001,3.389335152647212
"Cc1ccc(OCC(=O)NC(=S)NNC(=O)Nc2ccccc2)cc1
",2.10122,0.49830067455,1.922856436610012
"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccccc1C(F)(F)F
",3.68972,0.457927975211,2.284785207836173
"CCC[NH2+]C[C@H]1CCO[C@@H]1c1cccc(OC)c1OC
",1.7548,0.779802687968,4.08371526548911
"CC(C)c1noc(CCNC(=O)N2C[C@H]3CCCC[C@H]3C2)n1
",2.5671,0.925708880169,3.2114253142711253
"O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cc(Cl)ccc1OC[C@H]1CCCO1
",4.6765,0.606614037726,2.7780806206756026
"O=C1C[C@H](C2CCCC2)[C@H](c2ccc(Br)cc2)C(=O)N1
",3.3856,0.8253703481839999,3.1436634436267603
"COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(F)cc1
",3.4797,0.596146724585,2.887079999945275
"CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc1Cl
",4.2935,0.4407696638100001,2.225205698508816
"C[C@H]1CN[C@@H](c2ccccc2C2CC2)S1
",3.2875,0.8049270561480001,3.4242434070919643
"Cc1ccc(OCC(=O)Nc2nnc(-c3cccc(Br)c3)o2)cc1
",3.82502,0.6968343708849999,2.007476282250888
"c1cc(CN2CC[NH+](CCc3ccc4c(c3)CCO4)CC2)no1
",0.5527,0.892368846771,3.709817364947078
"C[C@H]1C[C@H]1C(=O)N1CCN(Cc2csc(CC(=O)N(C)C)n2)CC1
",1.074,0.8078929722370001,3.145614681154305
"COc1cccc(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)c1
",4.483219999999998,0.585693188916,3.2366235878784524
"CCOC(=O)[C@@]1(Cc2cc(-c3ccccc3F)no2)CCCN(C(=O)c2ccccn2)C1
",3.9039,0.525952830464,3.0758171544524178
"CN[C@@H](c1c[nH+]ccc1N)[C@@H]1C[NH+]2CCN1CC2
",-2.0739,0.61220441546,6.782364817759974
"CCCCn1c(C)[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21
",4.57362,0.454991462307,2.3675859714108327
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC[C@]1(O)CCCc2ccccc21
",3.23282,0.618739551024,2.798415647224825
"CCC(CC)([C@@H]([NH3+])[C@@H]1CCC[C@H](S(C)(=O)=O)C1)[NH+](C)C
",-0.0964,0.741876977192,5.309704185750865
"CCCc1nc(C)c(C(=O)Nc2ccc(F)cc2OCC)s1
",4.19412,0.8329922530380001,2.1275072159509443
"O=C(Nc1ccc(Oc2ncccn2)cc1)c1cc2c(s1)CCC2
",4.0714,0.750477821751,2.2107129773377974
"CC[C@](C)(NC(=O)c1cc(C#N)cn1C)C(=O)OC
",0.96828,0.832041106193,3.2072169375207986
"CNC(=O)COC(=O)c1ccc(OCC(F)F)nc1
",0.6283,0.7838671303489999,2.3402885884949316
"O=C(c1cccc([N+](=O)[O-])c1)N(CC[NH+]1CCOCC1)c1nc2c(Cl)cccc2s1
",2.4198,0.462693307044,3.4137251955288885
"CC(=O)Nc1ccc([C@H](O)C[NH+]2CCC(O)(c3ccc(F)cc3)CC2)cc1
",1.384,0.6467139439280001,3.688524376886935
"Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCCC3)o2)n1
",2.87334,0.55508600156,2.4640339284843336
"CCCCOc1c(Cl)cc(Cl)cc1C[NH3+]
",2.9142,0.793286162378,2.7807706422560727
"CC(=O)c1ccc(N2CCN(C(=O)c3csc(Nc4ncccn4)n3)CC2)cc1
",2.8417,0.644607107058,2.300972064378369
"CCn1nc(C)c(NC(=O)NC[C@H](O)c2ccc(OC(F)F)cc2)c1C
",2.97634,0.6941356358030001,2.7962521703505168
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
",2.7448,0.923557962422,2.28930029581627
"C[NH+]1CCC(CN2CCC[NH+]3CCCC[C@@H]3C2)CC1
",-0.9458,0.6902440420329999,5.754962713795698
"COc1cc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@H]2c2ccccc2)cc(OC)c1OC
",4.5497,0.570363128198,2.7728706671859644
"O=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1NC1CCCC1
",4.7897,0.556655833065,2.387929636569204
"CC(C)(C)C(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
",3.2168,0.627427378303,2.1266903848993497
"Clc1cc(-c2nnco2)ccn1
",1.785,0.634231801125,2.5650954075616834
"CCOC(=O)c1c(NC(=O)C(=O)NCCO)sc2c1CC(C)(C)OC2
",0.8231,0.5307221978109999,2.6294564397965523
"CCOc1ccc(CC(=O)N2CCC[C@H]2c2ncc(C(=O)N3CCOCC3)c(C)n2)cc1
",2.56232,0.687769798335,2.9081778567935554
"CCOC(=O)C(C)(C)n1cc(NC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cn1
",0.3684,0.659735338794,4.253513471218347
"Cc1cccc([C@H]2CCCN2C(=O)N[C@H](C)CCCO)c1C
",3.31094,0.861135439264,2.9651949053357978
"Cc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCCC4)CC3)c2c1
",3.2537,0.822179129115,2.3190337971559694
"FC(F)(F)c1cccc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)c1
",2.5619,0.7562678563580001,3.9159800817084283
"CC1=C(C)C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)[C@@H](C(=O)[O-])C1
",2.2364,0.8163081887970001,3.534239645129434
"CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ccnc3ccccc13)n2C
",3.0639,0.501296990924,2.588725044662663
"COc1ccc(-c2cc(COC(=O)c3ccc4ccccc4n3)no2)cc1OC
",4.2639999999999985,0.43630646682,2.2052341522904566
"Cc1nc2ccccc2nc1COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1
",3.22482,0.574229133688,2.692481933711216
"O=C(c1ccc(F)cc1)N(CCC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1
",3.0408,0.6410358694030001,3.2916083281146324
"CCOC(=O)N1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1
",1.06172,0.769058149457,2.161998286863444
"Cc1cccc2nc([C@H]3CCCN3C3CC[NH2+]CC3)oc12
",1.99892,0.922939926603,4.022916914676591
"COc1cccc(CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1
",4.4728,0.550675155002,2.1152380447835046
"O=C(NNC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2Cl)nn1
",2.6912,0.468814490464,2.23338208821626
"CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCC[C@@H]1C
",3.3819,0.728539301381,2.59666007632677
"CSC(C)(C)CNC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1
",2.40798,0.8329644843490001,2.637250488564037
"CCCN(C)CC1=C(C(=O)OCC)[C@H](C)NC(=O)N1
",0.8467,0.712273659227,2.982652466932564
"O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)Nc1ccccc1
",4.5262,0.485270435674,2.1276508139090264
"Cc1cc2nc(-c3cccs3)cc(C(=O)NC[C@@H]3CCCO3)c2cc1C
",4.48894,0.707901247725,2.724682714229173
"O=C(NCc1cccc(OCC(F)F)n1)N1CCC(Oc2ccccc2)CC1
",3.4785,0.767791964518,2.443339168594287
"CNC(=O)[C@H](C)C[NH+](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",-0.1074,0.7851142647399999,4.444375356676481
"COc1ccccc1[C@@H](C)N(C)C(=O)c1ccc(O)c(Cl)c1
",3.8874,0.899534767959,2.429868735798424
"CC(=O)NC[C@@H](C)N1CCc2ccccc21
",1.5737,0.8425201795,2.5662853924215363
"Cc1cc2ncn(CC3CCN(C(=O)c4ccc(Cn5ccnc5)cc4)CC3)c2cc1C
",4.45034,0.4524062597770001,2.4698694347036287
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NC[C@@H](C)C[C@H](C)O
",2.74014,0.551899612783,3.202583025525388
"N#Cc1ccc(Cl)cc1N[C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",2.90818,0.8943235548270001,4.33064143944617
"Cc1ccc(NC(=O)C(=O)NCC2CC[NH+](CCC(C)C)CC2)c(F)c1
",1.5298200000000002,0.676914277631,3.3715756433098143
"Cc1cc2nc(CSc3nncn3-c3ccccc3)c(=O)[nH]c2cc1C
",3.4129400000000003,0.551002577978,2.4367611817713524
"COc1cc(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)cc(OC)c1
",2.3676,0.582483585396,2.242611944826104
"Cc1nc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc1-c1ccccc1
",4.93242,0.496354676288,2.0575255218909265
"O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1
",3.7791,0.753313376255,3.907484347423505
"CCc1nn(C)cc1NC(=O)C#Cc1ccc2c(c1)OCO2
",1.7014,0.863741126477,2.8779057747691734
"C[C@H]1CN(C(=O)c2c[nH]c3nccc(Cl)c23)[C@H](c2ccccc2)CO1
",3.8185,0.736443132699,3.3682422042500217
"Cc1nc2ccccc2nc1NC[C@@H]1CCO[C@H]1c1ccccc1
",4.12792,0.755397088437,3.057268950828295
"Cc1cccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2cccn3c(C)nnc23)c1
",4.39504,0.4539710937830001,2.4376176419715065
"C[C@H](CCc1cccn1C)NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
",2.077,0.819154114332,2.7613758749093757
"Cc1ccc(C)n1NC(=O)[C@H]1COCCN1
",0.16344,0.770120797044,3.3441253924215357
"C[C@@H]1CC[C@@H](C)[NH+]1Cc1c(F)cccc1F
",1.9205,0.7902025404690001,4.395712170694439
"CCN1C[C@H](C(=O)N(C)CC(=O)NC(C)(C)C)CC1=O
",0.2279,0.8223040265780001,2.8194798130563576
"CSC[C@H](C)N(C)C(=O)c1c[nH]c2nccc(Cl)c12
",3.0398,0.932854999088,3.3930105943255318
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1
",0.8476,0.537003122942,4.053446125662598
"CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccccc4)CC3)c[nH]c2c1
",0.9541,0.5239488709000001,3.8225189130617028
"C[NH+](C)CCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2cc3c(cc2s1)OCO3
",2.3779,0.458198926719,3.2518960107601678
"CSc1cc(Cl)ccc1C(F)(F)F
",4.0807,0.6263754709430001,2.185898573538239
"C=CCOc1ccc(CNc2ccc(-c3nc(C)n[nH]3)cc2)cc1
",3.95702,0.6247449898340001,2.3510688479460637
"CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1
",2.9401,0.77427427718,3.916825923636079
"Cc1ccc(/C=C/CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)cc1
",2.94672,0.918623653353,3.783987275580908
"Cc1c(CCNC(=O)N2CCOC[C@@H]2C2CC2)cnn1C
",1.09142,0.915506419969,3.1104843706214105
"CC(C)c1nnc(N2CCC[C@@H](c3nnc(Cn4ccnc4)n3C)C2)s1
",2.4188,0.684448725725,3.3518230219214815
"O=C([O-])Cn1c(O)c(/N=N/C(=O)c2ccc(Cl)cc2Cl)c2ccccc21
",3.3277,0.676196196669,3.07613525869443
"C=CCS(=O)(=O)/N=C(\[O-])C[C@@H](C)c1ccc(F)cc1
",1.5939,0.45635733192,3.651410837973288
"O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)s1
",4.1748,0.578276679368,1.926485402397461
"COc1cc(Cl)c(C)cc1NCc1cc[nH]c1
",3.59722,0.848300670671,2.351731966455942
"Nc1nc(Cn2nnn(-c3cccs3)c2=O)nc2ccccc12
",1.0642,0.611973502115,2.64426055368566
"COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2[C@@H]4C=C[C@@H]([C@H]5C(=O)N(c6cccc(OC)c6)C(=O)[C@@H]45)[C@@H]32)c1
",2.677,0.487507748131,4.874344293430477
"CCOC(=O)N1CCN(C(=O)NCc2coc(-c3ccccc3)n2)CC1
",2.3253,0.907369279917,2.183060874079045
"CC(=O)N[C@H]1CCC[NH+](Cc2ccn(-c3ccc(F)cc3)n2)C1
",0.6948,0.887193591761,4.120895776012248
"Cc1cc(OCC(=O)OCc2nnc(-c3ccccc3)o2)ccc1Cl
",3.82062,0.604190076246,2.0406166207920275
"Cc1ccc([N+](=O)[O-])c(C(=O)NN2Cc3ccccc3C2)c1
",2.56382,0.6960694168899999,2.304120875797178
"C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1O
",4.3518,0.532809561059,2.104998597571374
"CC[C@@H](NC(=O)C[NH+](C)C(C)C)C(=O)OC
",-1.0227,0.6044744862879999,4.187323871189065
"Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(C(=O)c3cc(N)ccn3)C2)cc1
",3.38212,0.733894474275,2.8928201570177365
"COc1ccc(F)cc1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.5639,0.394360994268,1.994359553193613
"COc1ccc(CNc2c(C(C)=O)nnn2-c2ccc(F)cc2)cc1
",3.2297,0.686933256935,2.191850152753023
"COc1ccc([C@H]2CC(C(C)(C)O)=NO2)cc1
",2.2835,0.875675330933,3.055169652759916
"[NH3+]Cc1nnc(SCc2cccc(Br)c2)o1
",1.8663,0.881118534244,2.931950816485456
"Cc1cc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)ccc1C(C)C
",4.09022,0.7755973970569999,2.165529477934884
"CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1
",4.4174,0.532915238338,2.6081365105157523
"COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(C)=O
",4.2467,0.580741460745,1.860896628838297
"CCCC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CN(Cc3ccccc3)CCO2)C1
",1.7947,0.8318118236409999,2.9338175216273767
"CC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1ccc(C[NH3+])o1
",-0.9349,0.806867807262,4.529349674911505
"O=C(NCC1CC1)c1ccc(-c2cnco2)cc1
",2.4814,0.894883333331,2.041726372737477
"Cc1ccc(C(=O)NNc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1
",3.21802,0.492278775986,2.321164311946012
"CCOc1ccc(-c2cc3c(SCC(=O)OC)nccn3n2)cc1Cl
",3.7135,0.468054663272,2.4537842805970094
"CCNc1ncc(CO[C@H]2CCOC2)s1
",1.8804,0.8406247766920001,3.18874143447852
"Cc1nc2ccccc2c(=O)n1[C@@H](C)C(=O)Nc1nc(C2CC2)cs1
",3.2385200000000003,0.767823477024,2.807399581821276
"CC(C)C[C@@H]1COCCN1C(=O)Cn1cnnn1
",-0.0534,0.774128479914,3.1701157819791463
"CCC[NH+]1CCC(CNC(=O)c2n[nH]c(C3CC3)c2Cl)CC1
",1.3752,0.747535693116,3.994827823687999
"C[C@@H](NC(N)=O)C(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1
",0.8863,0.717144389041,2.9215269867591487
"CCCCc1noc([C@@H](O)c2ccccc2)n1
",2.4939,0.8590795629189999,2.608865728113134
"COc1ccc(-c2noc(-c3cc(=O)[nH]c(=O)[nH]3)n2)cc1
",0.7888,0.7474108972750001,2.354845158893708
"COc1ccc(CNC(=O)COc2ccc(Br)cc2Cl)cc1
",3.8063,0.7986044489480001,1.6991801810080958
"CCc1nnc2c(N3CCN(c4ccccc4)CC3)nc3ccccc3n12
",3.1665,0.555034477758,2.2246338464534055
"CC1CC[NH+](Cc2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)CC1
",2.2297,0.730171086283,3.7386350254076177
"C#Cc1cccc(N(CC)C(=O)c2ccc(-n3cccc3)nc2)c1
",3.5203,0.675043921756,2.5229003625184467
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]([NH+]2CCCCCC2)C1
",-1.9302,0.655239082896,5.934591461938598
"C[C@H](NC(=O)c1cc(C(N)=O)cs1)c1ccc(F)cc1Cl
",3.1305,0.893609354456,2.7042171366956573
"COCCNC(=O)c1c(C#N)ccn1-c1ccc(F)c(Cl)c1
",2.51768,0.859218204269,2.4201218439459
"O=C(NCc1cccnc1)c1ccc(-c2ccccc2Cl)o1
",3.925,0.767356763044,1.909462780263679
"O=C([C@H]1CCS(=O)(=O)C1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1
",2.3280000000000003,0.793629827052,3.2031646352779823
"COc1ccc(/C=C/C(=O)Nc2nncs2)cc1
",2.1986,0.8593662570880001,2.1210808106073014
"CC(C)[C@@H](O)c1cccc([N+](=O)[O-])c1
",2.2842,0.5951655434600001,2.4703562137840542
"O=C([O-])Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
",2.3855,0.890704595517,2.0926026817098755
"COC(=O)c1c(C)[nH]c2c1C(=O)CC2
",1.23862,0.690510795636,2.599509735489709
"Cc1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)no1
",3.29252,0.626918167439,2.507518543868949
"Cc1ccc(NC(=O)CCc2ccccc2)c(Cl)c1
",4.21972,0.8524014797220001,1.4916079178834918
"C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
",1.0542,0.7460462276279999,2.8755395257927265
"CC[C@H](C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1
",4.3047,0.703978907722,2.414696510264223
"CCc1c([O-])nc(C2([NH3+])CCCCC2)[nH]c1=O
",-0.1928,0.769925873134,4.074281639123699
"C[C@@H]1CCC[C@@H](n2cnc3c(nnc4ccnn43)c2=O)[C@@H]1C
",1.8314,0.6892697003049999,3.747037191333167
"COc1ccc(F)c(N[C@H](C[NH3+])c2ccccc2Br)c1
",2.9919,0.870225262484,3.0537133718053013
"CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3F)ccc21
",3.9621,0.7818395213279999,2.20450673106879
"Clc1cccc(C2(c3nc(-c4ccccn4)no3)CCOCC2)c1
",3.8815,0.699621187718,2.618671373870841
"COc1cc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O
",3.8421,0.41675418214,3.311923768922937
"Cc1ccc(CCNC(=O)NC[C@@H](O)c2c(F)cccc2F)cn1
",2.24352,0.7596810589149999,2.726072729099963
"CCN(C(=O)CNS(=O)(=O)c1cn(C)cn1)[C@H](C)c1ccc(F)cc1
",1.4472,0.809718208268,2.9989581532498466
"Cc1ccc([C@H](O)CNS(=O)(=O)c2c(C)c(C)cc(C)c2C)o1
",2.8336,0.873004776066,2.950575756881843
"CN(Cc1ccnc2ccccc12)c1cc[nH+]cc1N
",2.2675,0.791664466929,3.239918978415311
"CCOC(=O)CN1CCC[C@]2(CC[NH2+]C2)C1
",-0.4012,0.692200001682,4.510600771033203
"CC(C)C[NH2+]Cc1cncc(Oc2ccc(Cl)c(Cl)c2)n1
",3.2951,0.870361847353,3.2920621341218697
"C[C@H](C[NH2+]C1CCN(c2nccs2)CC1)Oc1ccccc1Cl
",2.7962,0.863417074,3.6951362996911263
"O=C1c2ccccc2N[C@@H](c2c[nH]c3ccccc23)N1Cc1ccccc1
",4.9346,0.5248809712470001,2.611831148141995
"O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",3.8792,0.706622255447,2.3042695899409957
"Cc1cc(C)n(C[C@H](C)CNC(=O)NC2(c3ccccc3F)CC2)n1
",3.26364,0.8309919665019999,3.02920447432008
"C[C@@]1(C(=O)NCCn2cc[nH+]c2)Sc2ccccc2NC1=O
",0.9215,0.8356831081749999,4.0477055489852365
"Cc1ccccc1C(=O)NC1CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC1
",0.93282,0.728269414047,3.702719524487305
"COc1ccccc1NC1CCN([C@@H](C(N)=O)c2ccccc2)CC1
",2.7981,0.843821756188,2.443323537865231
"O=C(COc1nnc2ccccn12)NCCc1c(F)cccc1F
",1.7452,0.752223766348,2.445994008003396
"CC(C)n1nc(O)c2c1N=C(O)CS[C@@H]2c1ccc2ncccc2c1
",4.142,0.6946720940819999,3.768085184669133
"COc1ccccc1[C@H](NC(=O)Cc1cccc2ccccc12)c1noc(C)n1
",3.98812,0.522353353446,2.7867778825504743
"CCOC(=O)N1CCN(C[C@H](O)CO[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
",2.3528,0.7804888535719999,4.313207771233065
"C[C@@H]1CN(C(=O)CCC(=O)c2ccc(F)cc2F)C[C@H](c2ccccc2)O1
",3.9163,0.72182985093,2.947613691045005
"CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCSC2
",4.0279,0.8130952231399999,2.5123805000439
"C[C@@H](CCCO)[NH2+][C@@H](C)CC(=O)[O-]
",-1.7607,0.528490241605,5.143837052923834
"C[C@H](c1ccncc1)[NH+](C)CC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1
",2.8441,0.781685681894,3.9711131226577576
"CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2c(F)cccc2Cl)NC(=O)N1
",4.5082,0.631030463655,2.6978344834599426
"O=C(NCCc1ccccc1F)N(Cc1ccco1)C[C@@H]1CCCO1
",3.352,0.820771014191,2.697566741237201
"Cc1ccccc1[C@@H](C)[NH2+]C[C@H](C)N1CCOCC1
",1.34012,0.877994603556,3.760847603905588
"Cc1cccc(C)c1OCCNC(=O)COc1ccc2nccnc2c1
",2.82064,0.658343395335,2.125887335617506
"O=C(N[C@@H](CO)c1ccccc1F)c1ccncc1Cl
",2.3375,0.910685933418,2.569550459717389
"COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)NC2CCC(C)CC2)cc1
",2.908,0.773323505954,2.5286132081949013
"O=C(NCCCn1cccn1)c1cc2cc(Cl)ccc2[nH]1
",2.8379,0.706915885124,2.2421906570021566
"COC(=O)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1
",3.1331,0.7866334281340001,2.7380141892189656
"Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](C)C2)cs1
",3.72942,0.856305675887,2.5942538675355618
"CNC(=O)c1ccc(CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1
",2.60302,0.8463397164830001,2.6066151996624236
"C[C@@H]1CCCC[C@H]1[NH2+]C1CCN(S(=O)(=O)C2CC2)CC1
",1.0851,0.856013860668,4.324933961267013
"Cc1ccnc2c1[nH]c(=S)n2Cc1ccccn1
",2.84561,0.711969168048,2.4847367277670624
"CCCc1nc(C[S@](=O)CCC2C[C@@H](C)C[C@@H](C)C2)no1
",3.7332,0.747435333473,4.1299030006210256
"CCCN1C[C@@H](NC(=O)CCc2cc3n(n2)CCC[NH2+]C3)CC1=O
",-0.5901,0.759587220857,4.023411460193659
"Nc1ccc2c(c1)CN(c1ccc3n[nH]c(=O)n3n1)CC2
",0.5625,0.648565862397,2.628337189158525
"O=C(Nc1cccc(OC2CCCC2)c1)c1ccc(F)cc1F
",4.5385,0.859457110815,1.8790418708759304
"CC(=O)C[C@H]1CCCN1C(=O)c1cc(F)cc(F)c1
",2.5485,0.8420249014300001,2.6323641446213912
"CCOC[C@H](CSc1ccc(Br)cc1)[NH2+]C
",2.1395,0.783968938316,3.7331407770369207
"O[C@@]1(C[NH+]2CCCC2)CCCN(Cc2ccncc2)C1
",0.0872,0.840805007921,4.1130034816954115
"Cc1cc(F)ccc1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
",2.98582,0.8916795231419999,2.2750115864564235
"C[C@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)NC1CCCCCC1
",2.1227,0.4332416841260001,2.7708769980691024
"C[C@H](Sc1ccccc1Cl)C(=O)Nc1nc(-c2cccnc2)cs1
",4.9778,0.6120285972789999,2.598796744474594
"O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)c2cccs2)CC1
",3.4136,0.7243008944239999,2.1142272991080158
"N[C@H](C[NH+]1CCCCC1)c1ccc(Cl)cc1Cl
",2.062,0.871939451435,4.194044652759915
"CCSC1(CNC(=O)CC2=CCCCC2)CCOCC1
",3.2954,0.751364836204,3.2682248139590766
"CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1N1CCOCC1
",1.7249,0.6815825921520001,2.7596963362820173
"CC(C)CNC(=O)c1cccc(CS(=O)(=O)c2nnc(C3CC3)n2C)c1
",2.0522,0.801744430233,2.4855185468851118
"CC(C)c1nc(CN(C)C[C@H](C)c2ccccc2)no1
",3.4285,0.79168831129,2.802583701475632
"CNC(=O)c1ccc(Cl)cc1N[C@H]1CCN(c2ccccc2F)C1=O
",3.0561,0.869269682729,2.666679142260836
"Cn1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21
",5.4037,0.361805388235,2.625394073192247
"C[C@@H](SCc1ccccc1)[C@H](C)C(=O)NN
",1.9343,0.470757577455,3.1536429399252075
"COc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccccc3Br)sc2c1
",3.3745,0.541455871122,2.151046002323852
"Cn1c(CN2CCCCc3cc(Br)ccc32)nnc1C1CC1
",3.7979,0.808800396116,2.436984895648296
"C[C@@H](Sc1ccccn1)C(=O)NCCOc1cccc(Cl)c1
",3.4108,0.60901857456,2.4630308237105107
"Cc1c(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cccc1[N+](=O)[O-]
",2.39422,0.355613445396,2.164235258694431
"Cc1ccc2c(c1)C(=O)C(=O)N2CCOc1cc(Cl)ccc1Cl
",3.91012,0.7597473756919999,2.0805301575892177
"COC(=O)C1=C(C)N=C(C(=O)N2CCC(CC(=O)NCc3ccc(Cl)cc3)CC2)[C@@H]1C
",3.1226,0.672263999676,3.0485541806040466
"COC(=O)[C@@H]1CN(C(=O)N2CCC[C@@H](C)C2)C[C@H]1C
",1.5792,0.6845148222149999,3.3435441386176725
"C[C@@H]1CCC[C@H](CCNC(=O)c2ccc(Br)cc2N)C1
",3.9775,0.787197647691,2.874269950278004
"Cc1c(NC(=O)C[NH+](C)CC(C)C)cccc1[N+](=O)[O-]
",1.01242,0.61138352846,3.664902756006007
"CCCCn1c(=O)[nH]c2cc([C@@H]3N[C@@H](c4ccccc4C)NO3)ccc2c1=O
",2.62012,0.631349067094,3.642426012736042
"Cc1cccc(N2CC[NH+](CC3(CO)COC3)CC2)c1
",-0.29118,0.8216646376260001,3.6900639735290897
"CCc1nnc(C(=O)Nc2cccc(C(=O)NCc3cccc(C)c3)c2)s1
",3.59122,0.667377143062,2.0702210667331262
"N#Cc1ccc(COC(=O)c2ccccc2F)cc1
",3.05438,0.782699540811,1.6996463794219532
"CCc1cc2oc(=O)cc(CSc3nncn3-c3ccccc3)c2cc1Cl
",4.8818,0.33911645118600003,2.4470336541457147
"O=Cc1c(Cl)cccc1Sc1ccncc1
",3.6987,0.7557334418520001,2.384085599094151
"CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl
",4.2266,0.547597414459,2.253767165140859
"CC(C)OC[C@H]1CC[C@H](O)[C@H]1C
",1.8184,0.708150793335,3.67605106863117
"CC1=C([C@H](C)[NH+](C)C/C(C)=C/c2ccccc2)[C@H](C)N=N1
",3.1214,0.8494370415160001,4.688435173411469
"Cc1c(NC(=O)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
",3.42812,0.714784071126,2.009481346066753
"COc1ccc(CNC(=O)Cn2cnc3c(N4CCOCC4)nc(Cl)nc32)cc1
",1.6413,0.615364917285,2.393573163279468
"CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2nnc(C3CC3)s2)c1
",2.0572,0.873571104136,2.282813395705995
"NC(=O)[C@H](OC(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1ccccc1
",3.7758,0.633987009041,2.6239525188029784
"Cc1n[nH]c(C)c1NC(=O)CN1CCc2cc(F)ccc2C1
",2.16244,0.916227098724,2.2924298087996604
"CCCCS(=O)(=O)[N-]c1ccc2c[nH]nc2c1
",2.698,0.8843544503409999,3.972360812609788
"CC(C)C1C[NH+](CCN2CC[NH2+]CC2)C1
",-1.9639,0.591179311982,5.2896507012215
"COc1ccc2[nH]cc(CCNC(=O)c3occc3C)c2c1
",3.05042,0.7517584035799999,2.219055225318625
"CCN(CCC#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1
",4.5533800000000015,0.7477122819600001,2.283376866846771
"CCN(C(=O)c1cnns1)c1nc2ccccc2s1
",2.8145,0.739072656867,2.5325935589091326
"CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@H]3C[C@H](O)[C@@]2(O)C1
",4.422,0.587249155338,4.80769112464299
"Nc1cc(C(=O)[O-])ccc1N1CC2(CCOCC2)C1
",0.2491,0.790614792337,3.461576687883644
"COc1cc(OC)c(NCc2cnn(-c3ccccc3)c2)cc1F
",3.6407,0.731115958552,2.095006048137176
"CN(Cc1c(F)cccc1Cl)C(=O)Nc1cccnc1
",3.5380000000000003,0.918498530129,2.028791894292537
"COc1cccc(OC)c1OCCOc1ccc2ccccc2c1
",4.3148,0.5816018824570001,1.7577611556383703
"O=C(N[C@H]1C[C@@H](CO)[C@H](O)C1)c1ccc(Oc2ccccc2)cc1
",2.3405,0.7883704513199999,2.941683092985928
"Cc1ccc2c(c1)C(=O)C[C@@H]([C@H]1CCCN(C(=O)n3ccnc3)C1)O2
",2.90562,0.794531937255,3.4520595119423287
"C/C=C/C=C/C(=O)N[C@H](C)c1c(F)cccc1Cl
",3.7886,0.633019489754,3.0034607261106467
"CC[C@H](N[C@@H]1CCN(c2cnn(C)c2)C1=O)c1ccc2c(c1)CCO2
",2.2012,0.909098206551,3.4433268196346365
"Cc1cc(F)cc(C(=O)Nc2cccc(OCc3cscn3)c2)c1
",4.42192,0.714511006982,2.144177954491692
"Cn1c(C(F)(F)F)nc2c3nsnc3ccc21
",2.5968,0.620498825737,2.9286361399420286
"CC[NH2+][C@@H]1CCCC[C@H](Cc2ccc(CC)cn2)C1
",2.7187,0.8075927561399999,4.024065226283212
"COC(=O)c1cc(C)sc1NC(=O)N1[C@H](C)COC[C@H]1C
",2.48422,0.851193560784,3.3967653577363173
"Cc1ccc2c(c1)CCN2C(=O)CN1C(=O)c2ccc(C)cc2C1=O
",2.48874,0.792230227958,2.133188818594226
"O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccc[nH]c1=O
",2.6284,0.6113627434960001,2.3641581547692088
"Cc1ccc(-c2ncc(C(=O)[O-])c(Nc3ccccc3)n2)cc1
",2.55912,0.799514570098,2.2611201925542552
"CC(C)[C@@H](CO)N[C@@H](C)CC#N
",0.8950799999999999,0.653895674967,3.5499972937492057
"Cc1ccc(Oc2ccc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1
",2.46942,0.838186668082,2.4433575084079666
"CCO[C@@H]1C[C@@H]1C(=O)NNC(=O)Cc1cccc2ccccc12
",1.9547,0.834021691452,2.9455083634248336
"O=C(c1ccc(Cl)cn1)N(C[C@H]1CCCO1)[C@@H]1CCSC1
",2.8617,0.846590214687,3.336517942856116
"CCc1ccc(Nc2nc(C(=O)NCC[NH+]3CCCC3)nc3ccccc23)cc1
",2.3443,0.5797694075240001,3.226121935095886
"COc1ccc([C@@H](NC(=O)N[C@H](C(N)=O)c2ccccc2)C2CC2)cc1
",2.6721,0.7114195637530001,2.803010657747788
"CC[C@](C)([NH3+])C(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1
",-3.7375,0.543331976689,5.737431762314067
"COc1ccccc1CNc1ccc(OCC2CCOCC2)cc1
",4.1127,0.7991065827670001,1.9375030098405048
"COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1
",2.4655400000000003,0.6085621156000001,2.8940093249834025
"COCC[NH+](Cc1ccc2c(c1)CCN2C)[C@H](C)C(N)=O
",-0.416,0.7447633416220001,4.2484987794869795
"CN(C)C(=O)Sc1cccc(C[NH+]2CCCC[C@H]2CC(N)=O)c1
",1.2731,0.805193771743,4.474005741047212
"O=C(COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)Nc1ccc(CCO)cc1
",4.1442,0.348349105826,2.417986913468061
"O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(N2CCOCC2)cc1
",4.079,0.421432969452,2.2380602365162794
"COC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1ccccc1
",1.1313,0.836547344151,3.1922843763510125
"COc1cccc(C(=O)Nc2cccc(CN3CC[NH+](C)CC3)c2)c1OC(F)F
",1.8792,0.742111779865,3.038370174804528
"Cc1cc(NC(=O)CSC2=NN[C@@H]([C@@H]3N=NC4=C3CCC4)N2N)ccc1Br
",3.07762,0.604177990252,4.146616130710601
"O=C(/C=C/c1ccccc1)C[C@](O)(c1ccccc1)C(F)(F)C(F)F
",4.4472,0.5650903437899999,2.9724432703067034
"Cc1ccc(NC(=O)C[C@H](c2cccc(C)c2)n2cccc2)cc1
",4.72314,0.693109932794,2.522819486949512
"COc1cc(C(=O)/N=C2\N=N[C@H]([C@@H]3CCCO3)S2)cc(OC)c1OC
",2.9127,0.789900484628,3.8388464296021336
"CSc1cccc(NC(=O)c2cc(C)c(C#CCN)s2)c1
",3.34092,0.661929516202,2.6892803870553763
"O=C1S[C@H](Nc2ccccc2)C(=O)N1Cc1ccccc1
",3.3202,0.923634121098,2.4724551402796493
"CN(Cc1ccc2nsnc2c1)C(=O)c1ccccc1-n1cncn1
",2.5442,0.564162393456,2.496386114996453
"O=C(NNS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Br)cc1
",3.3792,0.725474313306,1.974277203340604
"CSc1nc(C2CC2)nc(C)c1C(=O)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",1.52352,0.650900056559,4.927873196091079
"CCN(C(=O)Nc1cccnc1Cl)[C@@H](C)C(C)C
",3.6333,0.826492048278,2.74777330460358
"COc1ccc([C@@](C)(O)[C@@H](C)C#N)cc1
",2.06238,0.8249975910580001,3.11899600995422
"CS[P@]1(=S)N=C(N2CCCCC2)C(C#N)=C2CCCN21
",3.3453800000000005,0.678639338522,4.114614008011201
"Cc1cc(Cl)c(S(=O)(=O)NC[C@@H]2CCC[C@H]2CO)cc1N
",1.91752,0.722397371471,3.1973248719063587
"Cc1cnc(CN2C[C@@H](c3ccccc3C)OC[C@H]2C)o1
",3.2534400000000003,0.8537994982780001,3.3646238192747795
"O=C1N/C(=N\N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1ccccc1
",5.1296,0.421978715779,3.3336435938821705
"COc1cc(OC)cc(-c2nnc(S[C@H](C)C(=O)c3ccc(F)cc3)o2)c1
",4.2564,0.424290720795,2.647577818182482
"COc1ccc(F)cc1NC(=O)[C@@H]1C[C@H]1c1ccc(C)s1
",3.94642,0.89706906802,2.9077856967193685
"Cc1cc2nc(C)c(CCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)c(C)n2n1
",4.73144,0.335379191651,2.3993657665394608
"C=CCNC(=O)c1ccc(NC(=O)C2CCC2)cc1
",2.341,0.797258138366,1.7719386387349658
"CC(=O)Nc1ccc(C[NH2+][C@@H](C)Cc2cccs2)cc1
",2.4011,0.8427962122339999,3.352907935136707
"C[C@@H](C(N)=O)N1CC[NH+](Cc2cccc3cn[nH]c23)CC1
",-0.8628,0.717231548797,4.226995152889989
"C#CCOC[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.1313,0.6132113940380001,4.414306974616816
"CCOc1ccccc1NC(=O)c1ccc(OCc2nccn2C)cc1
",3.6501,0.686904228674,1.9131513356175065
"CC[C@H](NS(=O)(=O)c1cc(C(=O)OC)c(C)o1)c1nc(C)cs1
",2.56914,0.795205990413,3.2085525213125483
"Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2F)n1
",3.44002,0.8594020497239999,2.0843389940089523
"CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N(C)c1sc(-c3ccccc3)c([O-])[n+]12
",3.1033,0.473328657928,4.906074853057526
"Cc1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C)n1C1CC1
",4.11574,0.667239060688,2.263259969935188
"CC(C)Oc1ccc(NC2=[NH+]N=C(c3ccc4c(c3)CCC(=O)N4)CS2)cc1
",2.3581,0.743513909469,3.2559613908165086
"NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
",1.7112,0.6247271967920001,1.7528565998969103
"O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3ccc(S(=O)(=O)N4CCCC4)cc3[C@H]3C=CC[C@H]32)c1
",4.8592,0.382728991871,3.5467584468397177
"CC(=O)c1cccc(C[NH+]2CCC[C@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)c1
",0.5998,0.669942986698,4.9357988539473245
"CC(C)[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NCc1ccccn1
",2.2542,0.788301537086,2.504119614312689
"C[C@H](Cl)[C@H](C)c1ccc(Cl)cc1Cl
",4.7242,0.623908907594,3.002012166046006
"Cc1cc(O[C@H](C)C(=O)Nc2cnn(C)c2)ccc1C(C)C
",3.25792,0.906879889721,2.5936271973368843
"CC(C)[NH+]1CCC(CNC(=O)[C@H]2OCOc3ccccc32)CC1
",0.9137,0.8804552222419999,4.112442843893193
"CS(=O)(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12
",0.5418,0.822357660801,3.37736587552294
"COCc1nnc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)s1
",1.2199,0.7942380416689999,3.0894061752278703
"O=C(N[C@@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.1937,0.578563461943,2.5514370251699834
"Cc1c(C(=O)N/N=C/c2c(F)cccc2Cl)nnn1-c1nonc1N
",1.09732,0.528700573505,2.7211400273854327
"COc1ccccc1CNc1nc(-c2ccc(C)cc2)cs1
",4.73922,0.706208751574,1.8209988379559905
"CC(C)[C@H](NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccccn1
",2.3312,0.8597750254600001,3.5244996857076667
"CC[C@@H](C)CN(CC)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",3.72088,0.78274888001,3.0890748153882885
"Cc1cc(F)ccc1CCNC(=O)C(=O)Nc1nn(C(C)C)cc1C#N
",2.0806,0.8037209192370001,2.754668276029207
"CC(C)N(C)c1cccc(NC(=O)c2cccc(-n3nc([O-])ccc3=O)c2)c1
",2.403,0.737540629669,2.6903105032425447
"C[C@H]1C[C@H](Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC(C)(C)C1
",3.7517,0.6417328976359999,3.4210254271322373
"Cc1cc(C)c(NC(=O)Cn2cc(-c3ccccc3)cn2)c(C)c1
",4.11406,0.756542871916,1.9831882338542712
"CCc1ccc([C@@H](C)NC(=O)C[NH+]2CCN(Cc3cccs3)CC2)cc1
",1.8884,0.783625130878,3.644480868075328
"N#CC1(NC(=O)c2ccnc(F)c2)CCC1
",1.39678,0.772351398153,2.5073851886350447
"Cn1cccc(NC(=O)C(=O)N2CC[C@@H](Cc3ccccc3)C2)c1=O
",1.415,0.8687191789100001,2.680891035156673
"CC1CCC2(CC1)NC(=O)N(CC(=O)N[C@H](C)c1cccc(Cl)c1)C2=O
",3.0179,0.7829589128,3.1770394774562245
"COc1cc(F)cc(CNC(=O)CCCc2csc(C)n2)c1
",3.23832,0.837735818639,2.147855863390232
"Cc1nc([N+](=O)[O-])cn1CC(=O)N(CCc1cccc(F)c1)C1CC1
",2.4725200000000003,0.56918661719,2.5363843465445357
"c1nc(Sc2nnnn2C[C@H]2CCCO2)c2c3c(sc2n1)CCCC3
",2.8868,0.6445519235399999,3.202735230172925
"CC[C@H](C)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C(C)C
",1.8903,0.7842482443250001,3.5879854021053164
"COCc1ccc(C(=O)N[C@H]2CC(=O)N(Cc3cccc(F)c3)C2)s1
",2.5645,0.8573783541760001,2.7858643829356544
"Cc1ccn2/c(=N/C(=O)Cc3noc4ccccc34)[nH]nc2c1
",1.7820200000000002,0.6155564269520001,3.06499143772699
"C[C@H](C(=O)Nc1ccccc1)[NH+]1CCC(C(=O)N2CCCC2)CC1
",0.9309,0.8757325596430001,3.500430189290648
"Cc1cnn(C[C@H](C)[NH2+]Cc2csc(-c3cnn(C)c3)n2)c1
",1.20062,0.751902031305,3.9937165379962254
"CNS(=O)(=O)CC(=O)NCC(C)(C)[NH+]1CCC[C@@H](C)C1
",-1.2548,0.605076035235,4.716937097281941
"C[C@@H](CN1CCOCC1)[NH+]1CCC(OCC[NH+]2CCCC2)CC1
",-1.5503,0.629024201052,5.213894201359256
"Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ccccc2F)c1
",3.96834,0.8227537667110001,2.4739906804316547
"CC[C@@H](Nc1cc(-c2nc(C(C)C)no2)ccn1)c1ccncc1
",4.2132,0.7027648043510001,2.9778703230699115
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NC[C@H](C)Cn3cc[nH+]c3C)cnc21
",0.48492,0.627946442515,3.821614757593856
"O=[N+]([O-])c1cnc(NC[C@@H]2CN3CCCC[C@@H]3CO2)c(Cl)c1
",2.3084,0.676281783724,3.3722077318535413
"O=C1C[C@H](C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)c2ccc(F)cc2N1
",4.2005,0.728843940213,3.2283105007480293
"Cc1noc([C@@H](OC(=O)c2cnccn2)c2ccccc2)n1
",2.11442,0.683407644465,2.8919733031061146
"O=C1NC[C@@H]2CN(Cc3cccc(Br)c3O)CCN2C1=O
",0.2973,0.767149538619,3.1344358699695194
"COc1cc(OC)cc(C(=O)OC2CN(c3nc4c(OC)cccc4s3)C2)c1
",3.3677,0.576492597456,2.3673368533286805
"Cc1ccc([N-]S(C)(=O)=O)c(C(=O)Nc2cccc(F)c2F)c1
",3.49032,0.905460472742,2.926299574462668
"Cc1nccn1-c1ccc([C@H](C)NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1
",2.61482,0.8947465587090001,3.0803954575370387
"O=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
",2.039,0.556505094645,2.831512263813332
"CCOCc1cccc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)c1
",3.0512,0.775126971904,2.6842837552500782
"CC(C)c1cc(C(=O)N2CCOC(C)(C)C2)c2cnn(C(C)C)c2n1
",3.3866,0.8394701228,2.723622503144968
"C[C@@H]1CC(C(=O)NC[C@@H](C)[NH+]2CCc3sccc3C2)C[C@@H](C)O1
",1.3974,0.8812493730329999,4.867946524539682
"CC(=O)Nc1ccc(SCc2csc(-c3ccoc3)n2)cc1
",4.6538,0.661017797015,2.334070232186757
"Cc1cc(C(=O)OCc2ccc(F)cc2Br)cc(S(N)(=O)=O)c1C
",3.2094400000000003,0.7642948565000001,2.2205174193746338
"C[C@H]1COCCN1C(=O)NCc1cccs1
",1.6784,0.8611576009340001,2.736129472689095
"Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc1Cl
",5.1543199999999985,0.7985551561579999,1.9016093587726512
"C[C@H]1CCC[C@H]([NH2+][C@@H](C)C2(C)CC2)C1
",2.3171,0.7142350681730001,4.8214413834013
"CC[C@@H](C(=O)NCCC[NH+]1CCCCC1)n1nc(C)c2sc3ccccc3c2c1=O
",2.44582,0.569141791579,4.060742756609248
"Cc1cnc2nc(CC3([NH3+])CCCC3)[nH]c2c1
",1.36352,0.8279375745700001,3.5031303181042923
"COc1ccc(NC(=O)c2nnc(C(=O)NCc3cccc(OC)c3)s2)cc1
",2.7376,0.63118866611,2.06953062158574
"COc1cccc(CNC(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccccc2F)c1
",2.049,0.8763872916940001,3.102840006834477
"Nc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
",2.9773,0.375312359349,2.4388628589111154
"C=CCSc1ccccc1NCc1ccc([O-])c[nH+]1
",2.4645,0.648521883448,3.9224478246433967
"CC(C)[C@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O
",2.3409,0.8769480844140001,2.5488419598691934
"CC(=O)OCC(=O)C1=c2ccccc2=[NH+][C@H]1c1ccccc1
",-0.5754,0.799712721995,3.6001407138204016
"CCCn1cc[nH+]c1C[C@@](C)([NH3+])c1cccc(F)c1
",1.5511,0.858550815699,4.455879445503381
"CC[NH+]1CCN(c2ccc(C(F)(F)F)cc2N)CC1
",1.0124,0.800410127054,3.631450422814458
"Cc1ccc(C)c(OCCn2nc(C(C)(C)C)ccc2=O)c1
",3.23664,0.856672260794,2.184514895648295
"O=C1CCC[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)C1
",3.1387,0.615848680891,2.7464631122958885
"Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1
",4.298,0.721464352341,1.7661123681757689
"Cc1ccc(F)c(C(=O)c2cc(C(F)(F)F)ccc2F)c1
",4.52302,0.562573942004,2.01166642262997
"CCCc1cc(O)nc(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)n1
",3.4927,0.58010122375,3.008185310524936
"c1ccc(COc2ccc(CSC3=NCCS3)cc2)nc1
",3.9966,0.805549754221,2.3303776863662358
"COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)o2)cc1
",4.69744,0.377448923416,2.270028188558669
"Cc1ccc(SCC(=O)NNC(=O)C[C@](C)(O)C(F)(F)F)cc1
",1.93792,0.5633908435,2.82897247819332
"C[C@H](CCO)N(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12
",3.1966,0.683011470994,2.7333633296137894
"C[NH+](C)CCNC(=O)OC(C)(C)C
",-0.3444,0.660347398411,3.6090719178409936
"O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CC1)NCc1ccccc1
",1.0887,0.7287402009980001,2.6516806206756023
"N#CC1=C(N)Oc2[nH]c(-c3ccccc3)nc2[C@@H]1c1ccc(OCC(N)=O)cc1
",2.15898,0.614769005552,3.143476611532336
"CC(C)(C)OC(=O)CNC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.7114,0.498638261682,2.1487108903432564
"Cc1ccc([C@H](C)NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)cc1C
",2.25074,0.673710481542,2.590729484376832
"[NH3+]CC1([C@H](O)C2CCOCC2)CCCCCC1
",1.3564,0.742128705528,3.839995084471061
"O=C(CSc1nncs1)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1
",2.4733,0.721960750219,2.8376803344932617
"N#Cc1ccc(OC(=O)c2cccc(N3CCCC3=O)c2)c(Cl)c1
",3.5576800000000004,0.617243256048,2.1374303153022356
"COC(=O)C1(NC(=O)c2ccn3cncc3c2)CCSCC1
",1.5029,0.876529617255,3.0812596209230216
"COc1ccc(CCn2c([O-])c(C(=O)c3ccccc3C)c(C)c(C#N)c2=O)cc1OC
",2.90132,0.5285136192750001,2.6795725815567764
"C[C@H](c1ccco1)N(C(=O)N[C@@H]1CCc2c(O)cccc21)C1CC1
",3.9077,0.8654776357420001,3.4033117811131715
"CNC(=O)c1ccc(CS(=O)(=O)[C@H](C)C(=O)NCc2cccs2)cc1
",1.7274,0.77096030773,2.669637919136136
"COCc1ccccc1CNC(=O)N[C@H](c1ccc(C)cc1)C1CC1
",4.09192,0.768840838302,2.5183488899779083
"CC[C@H](C)[C@H]1N=NC2=C1C[NH+](Cc1ccc(OC)c(Cn3cncn3)c1)CC2
",2.2582,0.801575764076,4.841229071116764
"C[C@@H]1CCC[NH+](C[C@@H]2CCCC(C)(C)[C@@H]2O)CC1
",1.8785,0.777443548503,5.1309508166110165
"C[C@@H](Oc1ccc(Br)cc1)C(=O)OCCc1cccnc1
",3.3973,0.73473565352,2.4098328451976823
"O=C([C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCCCC1
",1.3788,0.844525896382,2.578178228508577
"N#CCc1cccc(C(=O)N[C@H]2CCC[C@H]2Cc2ccccc2)c1
",3.89388,0.8791554199250001,2.7956527830524074
"CN(C(=O)c1cccc(Nc2cnn(C)c2)c1)c1cccc(F)c1
",3.5794,0.778272053966,2.193568324352011
"COc1cc(OC)c(OC)cc1C[NH2+]Cc1ccc(F)c(Cl)c1
",2.7685,0.837808920727,2.8892537152815265
"CC(=O)Nc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)cc1
",2.9012,0.854456546816,2.041693021407985
"CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1
",3.9676,0.538036986566,2.485297400153703
"Cc1ccc(NC(=O)N2CCC[C@H](C)CC2)cc1C(N)=O
",2.74782,0.8733634989769999,2.3479997417494065
"CCN(CC)C(=O)N[C@H](C)c1cccc(Cl)c1
",3.4524,0.8583940350399999,2.340410120987338
"COc1ccc(-n2nc(C(=O)N(C)[C@H]3CCC[C@H](C)C3)cc2C)cc1
",3.84002,0.822086431314,2.980207259195076
"CC(=O)Nc1cccc(-n2c(SCc3nc4ccccc4c(=O)n3CC#N)nnc2C2CC2)c1
",3.62888,0.398321926151,2.6106489750558493
"Cc1cc(C)n(-c2nc([O-])cc(-c3ccncc3)n2)n1
",1.41474,0.707630494185,2.8325157953914366
"CC[C@H]1CCCC[C@H]1OCC[C@@H]1CCC[C@]1(N)C#N
",3.38308,0.811633696347,4.236297154656441
"O=C(C[NH+]1CCC([NH+]2CCCC2)CC1)N1CCN(Cc2cccs2)CC1
",-0.8817,0.730990418963,4.363343175777347
"CCCOc1cc(O[C@@H]2CC[C@@H]([NH3+])C2)ncn1
",0.8072,0.836853360109,3.984678115063072
"COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C)cc(C)c1O
",3.16952,0.865353870878,2.21256896192915
"CCOC(=O)C1C(C)=NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccncc1
",1.77268,0.779904614918,3.4821843447182483
"O=C(NCCc1ccccc1[N+](=O)[O-])N1CC[C@@H]2CCCC[C@@H]21
",3.1114,0.675772913128,2.9428356361521093
"CN1C(=O)[C@]2(CC[NH2+][C@@H]2c2ccccc2)c2ccccc21
",1.6092,0.853166506863,4.228117861190354
"CCOc1cc(CNC(=O)c2nnn(-c3cccc(Cl)c3)c2CC)ccn1
",3.2068,0.664724795949,2.3888947930068536
"CNC(=O)C[NH+]1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1
",-2.0909,0.5857852417230001,5.1229456543515175
"C[C@H]1C[C@](C[NH3+])(N2CCCOCC2)CS1
",0.2148,0.756953186795,4.59684519600073
"CCOCCN(C)C(=O)[C@@H]1Cc2ccccc2C(=O)O1
",1.263,0.607449006755,2.7760608992778284
"NC(=O)c1ccc(Cl)c(NC(=O)CCc2cccc([N+](=O)[O-])c2)c1
",2.9184,0.611572016612,1.9067342025914176
"Cc1[nH+]cn(C[C@H](C)NCc2nc(C(F)(F)F)cs2)c1C
",2.5726400000000003,0.918282688628,4.18405519337582
"C#CCN1CCN(C(=O)C[NH+](C2CC2)[C@H](C)c2ccco2)CC1
",0.1653,0.7801470336409999,4.292266717378571
"Cc1nc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cs1
",4.93242,0.496354676288,1.9945907966162009
"Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)c1ccc(=O)n(C)n1
",2.14022,0.871227040584,2.916020839535284
"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc([C@@]2(C)NC(=O)NC2=O)cc1
",1.0912,0.593378041135,3.1706723145267848
"Cc1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
",1.29772,0.583359766553,2.2722176541457126
"CCCCOc1ccc(NCC(=O)N2CCOCC2)cc1
",2.1362,0.7851639823630001,1.8722418549845017
"CN(Cc1ccc(F)cc1F)C(=O)[C@](C)(N)C(F)(F)F
",2.2029,0.8717531713009999,3.0335166038673567
"Cn1ccnc1C(=O)c1ccc(NC(=O)CCSc2ccc(F)c(F)c2)cc1
",4.0502,0.46177960641,2.317734321683112
"CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
",2.7651,0.483807535769,2.092314112430824
"CC[C@](O)(C(=O)[O-])[C@@H](C)c1ccc(C)s1
",1.05102,0.847433472555,4.075934146048893
"CCc1nc(OCC(=O)NCc2cccc(C)c2)c2c(-c3ccccc3)noc2n1
",3.85082,0.488965790396,2.3964246958681628
"CC(C)c1ccc2c(c1)[C@@H]([NH2+][C@H](CO)c1ccccc1F)CCO2
",3.0697,0.874400340521,3.9011034100724467
"COc1cc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)ccc1C
",2.78022,0.886069853817,2.432779107629456
"CC[C@H](Sc1ccc2nnc(C(F)F)n2n1)c1ccccc1
",4.3053,0.63007886014,3.168753900633588
"C[NH+](C1CCS(=O)CC1)C1CCC(C)(c2ccccc2)CC1
",2.3127,0.908048861592,4.359224230303918
"[NH3+]C[C@H]1CCCCC[C@H]1n1cncn1
",0.6414,0.716854335983,4.019524274215799
"Cc1cc(C)nc(S(=O)(=O)[C@@H]2CC[NH2+]C2)n1
",-0.7971600000000001,0.720865634997,4.467337210603357
"COCCC[NH+]1CCC(NC(=O)N(C)C[C@H]2CCCO2)CC1
",-0.1094,0.6648925750779999,4.138197856677545
"Cc1ccn2c(=O)c(C(=O)N3C[C@@H](C)OCC3(C)C)cnc2c1
",1.64242,0.809185876829,3.3371373493876995
"C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1Br
",3.8551,0.8994674099050001,2.009600732392593
"CC(C)(CNC(=O)N1CCC[C@@H]1CN1CCOCC1)c1ccccc1
",2.4704,0.8909712042419999,2.7470754609421544
"C[C@@H](Cc1cccs1)NC(=O)CCOC1CCOCC1
",2.381,0.840843146521,2.8230122350110616
"COc1cc(C(=O)N(C)C)ccc1NC(=O)c1ccccc1OC1CCC1
",3.5806,0.825376118381,1.9899222695303287
"CC(C)[C@H]1CCC[C@](O)(Cc2[nH+]ccn2C)CC1
",2.3491,0.8237993490700001,4.553077778680678
"COC(=O)c1cc(CNC(=O)c2ccccc2)ccc1OC
",2.4118,0.86125702861,1.5990188906855138
"CC1(C)CN(C(=O)c2scnc2C2CC2)c2ccccc2O1
",3.8383,0.819095662703,2.8614821661197603
"CC[C@](C)(NC(=O)N1CCC[C@@H](C)C1)C(N)=S
",1.8827,0.7638072935950001,3.2517483191447045
"COc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1OC
",2.7986,0.569277582429,2.1317535062011235
"CCCCNC(=O)C(=O)Nc1ccc(CC#N)cc1
",1.60748,0.6276573554379999,1.9447804384446898
"COc1ccc(N2Cc3nn(CC(=O)NCc4cccc(OC)c4)c(=O)n3C2=O)cc1
",1.3667,0.621654529045,2.431125381924076
"Cc1nn(C)c(C)c1CNC(=O)c1ccc(F)cc1F
",2.24514,0.938540810375,2.027518359494003
"O=C(C[S@](=O)Cc1coc(-c2cccc(F)c2)n1)N1CCCc2ccccc21
",3.7088,0.638923556128,3.0946576241290296
"O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NC1CCCC1
",3.8025,0.501639397459,2.277422606872566
"CCOc1cccc(NC(=O)CCc2ccc(C)o2)c1
",3.5580199999999995,0.854136884648,1.8441263217072252
"Oc1ccc(Br)c([C@@H]2Nc3ccc(F)cc3[C@H]3OCC[C@H]32)c1
",4.5382,0.746630488471,3.5365470814430564
"C[NH+](Cc1ccc(C#N)cc1)C[C@H](O)C1CC1
",0.34388,0.785015652338,4.173314014725719
"C[C@H](Nc1[nH]c2ccccc2[nH+]1)c1ccc(-n2cncn2)cc1
",2.7358,0.605588639849,3.6629580022642325
"CC[NH+](CC)[C@@H]1CCN(Cc2noc(Cc3ccccc3)n2)C1
",1.1594,0.843296184093,3.713435955259437
"Cc1nc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)cn1C
",0.70682,0.691891658616,2.541676647899481
"COc1ccc(NC(=O)COc2ccccc2C)c(N)c1
",2.60332,0.8262619130869999,1.7129693049171753
"O=C(CSCc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
",4.2603,0.8558551983120001,1.9123878601687652
"Cc1cc(O)c(C[NH+]2CCCCCC2)c2c1C(=O)/C(=C/c1ccco1)O2
",2.86872,0.8258702624259999,3.836047951002122
"CCC(CC)[C@]1([NH3+])C[C@H]2CC[C@@H]1C2
",2.2233,0.694786678893,5.394740706074767
"Nc1ncccc1C[NH+]1CCC([C@]2(c3cccnc3)NC(=O)NC2=O)CC1
",-0.4114,0.569223290749,4.240400630390516
"Cc1cncc(NC(=O)C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1
",0.04292,0.6933019195260001,5.2873503920213425
"COc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC
",3.0701,0.694546088939,2.160928415564665
"CC(C)(C)NC(=O)N1CCCSC[C@H]1C[NH+]1CCCCC1
",1.3708,0.816334655454,4.402520615732231
"O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.0483,0.527072508115,2.008388164043282
"Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCCc4ccccc43)c(=O)[nH]c12
",4.12022,0.510818069966,3.1489872139915427
"COc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N
",2.7316,0.846246199287,1.7835076835033268
"CC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@@H](C)O[C@H](C)C3)c(C#N)c21
",2.21468,0.766297027193,3.8660743096848265
"O=C(OCc1nc(C2CC2)cs1)c1sccc1Br
",4.2015,0.749679777147,2.6776154259919154
"COc1ccc(CC(=O)Nc2ccc(C)cc2Br)cc1
",3.94732,0.888187026138,1.6217471140727575
"CCN(Cc1ccccc1C)C(=O)[C@H](NC(C)=O)C1CCCC1
",3.03842,0.8669266226710001,2.649828180431655
"O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(F)cc1
",3.1513,0.406209119481,1.892665158893708
"CCC(=O)N[C@H]1C[C@@H]2C(=O)Nc3c(C)cccc3[C@H]2OC1=O
",1.44612,0.817956331336,3.7379047827581346
"CC(C)(C)C[C@H](NC(=O)Cn1cnnn1)c1ccc(F)cc1
",2.1059,0.921604080775,2.8361404255840483
"CC(C)c1nnc2ccc(N3CCC[C@@H](C(=O)NCCc4cccs4)C3)nn12
",2.8845,0.685499352393,3.0008319831033896
"Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
",-0.07468,0.489631492977,2.4596754420875016
"CC(C)c1nc(NC(=O)NCCCNC(=O)c2ccc(F)cc2)n(C)n1
",2.0192,0.659262841862,2.3754198740790446
"CN(C)S(=O)(=O)c1ccccc1C[NH2+]C1CCCC1
",0.9429,0.887149462325,3.2335490886623983
"Cc1ccc([C@H](C)N(C)C(=O)NCCN2CCOCC2)cc1
",2.02962,0.909493449071,2.516062160116043
"C[C@H]1C[C@@H]1NC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1
",-0.957,0.7044073123819999,5.229822513845743
"O=C([O-])c1cccc([C@@H]2CCCN(Cc3ccc(C[NH+]4CCCC4)s3)C2)c1
",1.6699,0.8310110878270001,4.199710240157575
"CCc1ccc(N2CC[NH+](CCCOC(=O)NC(N)=O)CC2)cc1
",0.1489,0.662494942356,3.4413999985601538
"Cc1cc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)on1
",1.24712,0.807790312644,4.306735677901403
"O=C(Cc1cccc(Cl)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1
",3.1424,0.611795679247,3.4506738808246267
"COc1ccc(-c2c(C#N)c(N)nc(C)c2CC(C)C)cc1
",3.718,0.906394979683,2.283667203340604
"Cc1ccc(-c2csc3ncn(CCC(=O)N[C@H](C)c4ccc(F)cc4F)c(=O)c23)cc1
",4.97912,0.42910806184,2.8196586594691415
"C[C@H](c1ccccc1F)N(C)C(=O)N[C@@H](Cn1cncn1)c1ccccc1
",3.5611,0.7070674972600001,3.1031663804608502
"C[C@@H]1OCC[C@@H]1C(=O)NCCC1CC[NH+](C)CC1
",-0.1576,0.756543182369,4.680303679133166
"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccn2)C1=O
",2.6405,0.6846697011399999,2.6026248463512527
"O=S(=O)(N/N=C\c1cccc(O)c1O)c1ccc(Cl)cc1
",2.0636,0.456752353188,2.2187664321032567
"C[C@@H](CCc1ccccc1)NC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21
",1.9578,0.799715893307,2.9755501282919674
"CC1CCN(c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2[N+](=O)[O-])CC1
",4.2073,0.465599842523,2.420957448698319
"CC(C)Oc1ccc(NC(=O)CCCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1
",4.0038,0.677184761295,3.793933517843252
"CC(=O)c1cccc(OCC(=O)O[C@@H](C)[C@@H]2CCOC2)c1
",2.2362,0.595605815898,3.0154594907219763
"CC1(C)CC([O-])=C/C(=N\CC[NH+]2CCN(C(=S)Nc3ccc(F)cc3)CC2)C1
",1.2282,0.7504165483130001,4.158662851381261
"Cc1noc([C@@H]2CCCN2C(=O)c2cc(C3CC3)on2)n1
",2.22072,0.862756565449,3.0983697682746056
"CC[C@H]1CCC[C@H](n2cc(C)c(I)n2)C1
",3.93742,0.729901914755,3.657126284679494
"CCOC(=O)c1ccc(CNC(=O)C2CCN(C(=O)C(C)C)CC2)o1
",1.9671,0.796811426404,2.1786900321632654
"CCNC(=O)C1CCN(C(=O)NC[C@@H](C)[NH+]2CCC[C@H](C)C2)CC1
",0.2474,0.688343638204,4.2911119653465315
"CCS(=O)(=O)c1ccc(N2CCC[C@H](C(=O)[O-])C2)c(F)c1
",0.5856,0.827901980454,3.0507402136187345
"Cc1ccccc1Nc1scc(-c2ccc([N+](=O)[O-])cc2)[n+]1CCO
",3.65512,0.390635747408,2.6190352015070872
"Cc1cc(F)ccc1NC(=O)Cn1cc(Br)c(=O)[nH]c1=O
",1.38532,0.881071038476,2.165669531363344
"CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(C(C)C)cc2)c1
",3.9129,0.627831026373,2.021397420124549
"O=C(Nc1ccc2c(c1)OCCO2)Nc1ccccn1
",2.4968,0.8788541531149999,1.9284824185987384
"CSCCCN1C(=O)C(=O)N(CCc2cccs2)C1=O
",1.8345,0.440736853325,2.485744641545283
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](Oc1ccc(C)cc1)C2
",2.29032,0.93148096609,3.2845541318858684
"Cc1sc(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)nc1-c1ccc(Cl)cc1
",5.384519999999998,0.386060274534,2.4173819765096507
"CCOc1cccc(CNC(=O)N2CCN(C(=O)c3cc(C)no3)CC2)c1
",2.0493200000000003,0.871840140146,2.176992894904954
"Cc1csc(C)[n+]1CC#N
",1.17602,0.5634689208020001,3.9849001359062814
"CC(C)(C)Oc1ccc(NC(=O)c2[nH]nc(C3CC3)c2Cl)cc1
",4.3701,0.8357373982619999,2.483495816929878
"Cc1cc(N)cc(C)c1S(=O)(=O)N1CCC(O)CC1
",1.03104,0.80554400447,2.2648561833435217
"Cc1cc(NC(=O)C[NH+]2CCCC2)c2ccccc2n1
",1.16042,0.890056534791,3.371973089821146
"CC[NH2+]CCSCc1cc(C)cc(C)c1
",2.11994,0.735134271931,3.369957294628094
"CC[NH+]1CCN([C@H]2CC[NH+](C/C(C)=C/c3ccc(OC)cc3)C2)CC1
",-0.0239,0.7781400790090001,5.106297973480791
"Cc1ccc(N[C@H]2CCc3[nH+]c(C)cn3C2)c([N+](=O)[O-])c1
",2.25414,0.69628068458,3.905366248065999
"C[C@@]1(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)Oc2ccc(Cl)cc2NC1=O
",3.4522,0.626590630324,2.984075684748277
"Cc1cc(NC(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)no1
",2.81758,0.686192710241,2.8589272581531477
"Cc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1C
",3.96954,0.878788431403,1.9095059686103057
"O=S(=O)(c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1)N1CCOCC1
",3.427,0.7357387015279999,2.6284852586944307
"C[C@@H](Sc1nnc(-c2ccc[nH]2)o1)C(=O)N1CCC(Cc2ccccc2)CC1
",4.0266,0.614079690145,3.0048882891279884
"CCc1nc2n(n1)C[C@@H]([NH2+]Cc1nnc(-c3occc3C)o1)CC2
",0.8703200000000001,0.7570061224179999,4.4020541166676175
"C=C(NNC(=O)CSc1nc2ccccc2n1C)c1ccc(Cl)cc1
",3.6105,0.499309877091,2.2005264257757755
"[NH3+][C@H]1CCC[C@@H](Nc2ccc(N3CCCC3)cc2)C1
",2.2518,0.87713986161,3.336168208301192
"Cc1nc([C@H]2CCCN2C(=O)C[C@H]2OCCc3sccc32)no1
",2.8071200000000003,0.8582207579180001,3.639367595237799
"O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",3.0666,0.624394206281,2.0816463046523217
"CC(C)N(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(C)C
",1.82418,0.798178277715,2.3337866960507565
"COc1ccccc1-c1c(C)nn2c(SCC(=O)N3CCCCC3)cc(C)nc12
",4.12634,0.449805075899,2.471059175460057
"N#C/C(=N\Nc1cccc(F)c1)c1nc2ccccc2[n-]1
",2.67088,0.587727639226,3.4354839735217015
"C[C@H]1CN(C(=S)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
",2.3795,0.473042410053,3.0700129885209715
"Cc1oc(-c2ccccc2Cl)nc1C[NH+]1CCC(OCc2ccccn2)CC1
",3.46252,0.675596923491,3.378838126276172
"NC(=O)CSc1nnc(CNC(=O)c2ccccc2)o1
",0.5770000000000001,0.7675497470550001,2.062905269075648
"CCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1
",2.3213,0.635384332673,3.742833222231351
"CC(C)(C#N)NC(=O)c1cn(Cc2cccc(F)c2)nn1
",1.49748,0.932140246564,2.4750611270634693
"Cc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1
",4.06744,0.6430569494380001,2.596493150477857
"CCC[NH2+][C@@H]1CCC[C@H]1CC[S@@](=O)c1ccc(F)cc1
",2.4655,0.823594775412,4.549570520226107
"C[C@H]1CCN(C(=O)c2ccc3ccc(Cl)cc3n2)C[C@H]1O
",2.7311,0.876724609014,2.9415186823777777
"COC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
",2.9922,0.667680562626,1.8161454669458728
"C[C@H]1CN(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cccs2)CCO1
",3.9212,0.8806323228309999,2.950839132655603
"COC(=O)Cn1cc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccn2)c2ccccc21
",2.536,0.489310466658,3.7000465040230255
"CCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)cc1
",4.5148,0.34972144673100003,2.02368365173974
"C[C@H](CS(C)(=O)=O)[NH+](C)CC(=O)N1CCc2ccc([N+](=O)[O-])cc21
",-0.5683,0.565593110043,4.083133627832627
"CC[C@H]([NH2+][C@H](C)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)CCO2
",2.9779,0.736899335561,3.88573928344797
"O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1c[nH]c2ccccc12
",4.1236,0.565757892056,2.070998738055952
"O=C(NCCc1csc(-c2ccc(F)cc2)n1)Nc1ccccc1
",4.3134,0.696193713757,1.876503793001007
"CCN(Cc1[nH+]c(C)ccc1[O-])Cc1c(F)cccc1F
",2.18302,0.849878133983,3.7074117901934422
"Cc1c([C@H](C)NC(=O)N2CCCC[C@@H]2C)cnn1-c1ccc(F)cc1
",3.96482,0.884397428803,2.952481325129142
"Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(F)c(Cl)c2)n(C)c1=O
",1.6451,0.719116090465,2.3103764815885413
"C[C@@H]1CC[C@@H](Nc2ncnc3c2CCCCC3)[C@H](C)C1
",3.9821,0.799274955307,3.4270874544715344
"CC(C)(C)OC(=O)[C@]1(C(=O)[O-])CC=CC[C@@H]1[NH3+]
",-0.9751,0.401036457323,4.741634822641208
"Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)c(C)n1CCc1ccccc1
",4.13664,0.4204795781490001,2.7616275611335315
"C/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
",1.5426,0.558003690286,2.6767161564584447
"Cc1nc(CCC[NH+](C)[C@@H](C)c2sc(C(C)C)nc2C)cs1
",3.54834,0.8167871143369999,4.402273556029367
"C[C@@H]1CN(C(=O)[C@@H]2CCOC2)C(C)(C)CO1
",1.0488,0.680988584777,3.6798565762888433
"O=C(Nc1c(F)cccc1F)C(=O)N1CC[C@@H]1c1ccc(Cl)cc1
",3.5303,0.8226783432729999,2.641666988571835
"CCCCc1ccc(N2CC[C@H]([NH2+]C)C2)cc1
",1.8011,0.8276737017300001,3.3190886480503385
"C#Cc1cccc(NC(=O)CNC(=O)CN(C)c2ccccc2[N+](=O)[O-])c1
",1.7672,0.44465402338,2.3510207310687914
"Cc1n[nH]c(SCCC(=O)N(C)c2ccc3ccccc3c2)n1
",3.41152,0.715185325293,2.623367045701107
"C[C@H]1CCC[C@@](C(=O)c2ccnn2C)([NH+](C)C)C1
",0.6962,0.816104369025,4.552084416043316
"N#Cc1cc(Cl)nc(NNC(=O)/C=C/c2cccnc2)c1
",2.15818,0.514441705989,2.6915743896629394
"C[C@@H](O)CC(=O)N/N=C/c1ccc[nH]1
",0.2357,0.486548400086,3.307770638860017
"COc1ccc(-c2nc3ncccn3c2NCc2ccc(C)cc2)cc1OC
",4.33402,0.521431720121,2.2440331856883042
"O=C(CN1CCN(Cc2[nH+]ccn2CC(F)(F)F)CC1)Nc1ccc(F)cc1
",1.7599,0.7578929656000001,3.0481049156461104
"C[C@H](OC(=O)c1ccc(Br)cc1F)[C@H]1CCOC1
",3.17,0.7920403692669999,3.1324568556037558
"O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCCc1ccccc1
",2.6134,0.797366463784,1.8524913053464245
"C[C@H](c1ccccc1Cl)N(C)C(=O)/C=C/c1cnc2ccccc2n1
",4.516,0.620858757681,2.7723536570418297
"CC[C@H]([NH3+])Cc1nc(C)ccc1OCc1csc(C)n1
",2.29694,0.889799898941,3.569512272904202
"CC[C@@H](C)n1ncc(C(=O)Nc2cccc3[nH]cnc23)c1C1CC1
",3.8601,0.724481009454,3.1254499020586977
"CC(C)(C)C[NH+]1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-]
",0.3885,0.790415021403,5.261131507348852
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2ccc(OC3CCCC3)cc2)C1
",2.1951,0.776436632294,3.67128765166206
"CCCn1/c(=N/C(=O)c2ccc(C)cc2C)sc2cc(S(C)(=O)=O)ccc21
",3.87424,0.643636873401,2.382006003418063
"CN1c2ncccc2C(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(Cn3cccn3)o2)cc1
",3.0501,0.50043444132,3.16695166195053
"CN1CCN(Cc2ccc(C(=O)NN)cn2)C1=O
",-0.4475,0.447586092592,2.458083733684223
"CCN1C(=S)N[C@H](c2ccc(Br)cc2)C(C(=O)OCCOC)=C1C
",3.1638,0.433261811468,2.857240770014272
"CC[C@@](CC(F)(F)F)(C(=O)[O-])c1ccccc1
",2.0367,0.8177786017470001,3.3045634989137613
"O=C([O-])[C@H](Cc1ccc(Br)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O
",-0.2368,0.8250436783589999,3.968219373127591
"O=C(CCBr)NCc1c(F)cccc1Cl
",2.8803,0.8434569485169999,2.100228803606919
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)c1n[nH]cc1N)CC2
",-1.1165,0.621970308539,5.904468192012607
"C/[NH+]=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cn2c(C)cccc2[nH+]1
",0.8398399999999999,0.312774518154,3.990744296799416
"Cc1nc(-c2ccc(CNC(=O)c3cccc(Cl)c3Cl)cc2)cs1
",5.35532,0.643455277061,1.9588373288768963
"O=C(N1CCc2ccccc21)C1(c2ccc(Cl)cc2)CC1
",3.9609,0.793182301935,2.096676697355246
"CCn1c(S[C@H](C)C(=O)NCCC(C)C)nc2cc3ccccc3cc2c1=O
",4.2125,0.3537720572,2.7071112072979986
"C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
",2.1825,0.680855098749,2.232548863882924
"O=C(Cc1cccc(O)c1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
",2.3449,0.8633001046950001,3.4702871907748847
"C[C@@H](c1ccccn1)N(C(=S)NC1CC1)C1CC1
",2.6439,0.840542999845,2.9804381892189653
"CCOC(=O)c1ccc(NC(=O)/C=c2\sc3n(c2=O)CCCN=3)cc1
",0.529,0.822521005998,2.576478755136556
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1
",0.2691,0.788675314614,3.6025975913621195
"Cc1cc(C)cc(C[NH+](CC(=O)N2CCCC2)C[C@H]2CCCO2)c1
",1.48974,0.8652428928579999,3.9475425011603855
"COc1ccc(CNC(=O)COc2nc(C)nc3oc(C)c(C)c23)cc1
",2.85186,0.726267420159,2.3683333883045457
"Cn1cccc1C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1
",1.7819999999999998,0.808702848151,2.67212517256824
"C[C@@H]1CN(c2ccccc2S(=O)(=O)C(F)(F)F)CC[C@@H]1[NH3+]
",1.4368,0.904603856107,3.734693929164889
"COc1ccc2ccc(OCc3nc(C(=O)N4CCC[C@](C)(CO)C4)co3)cc2c1
",3.65,0.65006854798,3.072191772709428
"CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1
",3.7499,0.547309277083,2.180337128743064
"CCOC(=O)N1CCN(Cn2cc(Br)cn2)CC1
",1.3772,0.8540508643610001,2.3293222133222304
"CC(=O)N1CCN(C(=O)CN2C[C@@H](C)OC[C@H]2C)CC1
",-0.2137,0.7266702523190001,3.0368431271011804
"CCNC(=O)c1ccc(NC(=O)CC2(C(=O)[O-])CCCC2)cc1
",1.0752,0.830766040772,2.450579436435373
"CCC[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
",4.0658,0.8234031710169999,2.8340828438931918
"COc1cc(C[NH+]2[C@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)ccc1OC(F)F
",1.30272,0.692177997464,5.45199080500045
"CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1OCC
",3.4136,0.752774004137,2.6263924693208156
"O=C(Nc1ccc(CNC(=O)N2CCCCCCC2)cc1)c1ccco1
",4.0076,0.839253814922,1.9315639024191251
"C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1
",4.65932,0.595389398001,3.205330550364588
"CCc1nsc(N2CCCN(C(=O)c3cnc4ccc(C)cn34)CC2)n1
",2.40912,0.708394400459,2.6910448740790454
"Cc1cccc(/C=N/NC(=O)COc2ccccc2Cl)c1O
",2.88312,0.652325175832,2.0513816698418434
"COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccnc(N3CCOCC3)n2)CC1
",1.1367200000000002,0.659832862216,2.3792489067138938
"Cc1c[nH]c(=O)n1-c1ccccc1[N+](=O)[O-]
",1.38222,0.618066309227,2.339220503320359
"CN(C)c1cc(O[C@@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
",1.9041,0.834217528804,2.8371517068793164
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Cn2ncc(=O)c3ccccc32)C1
",-0.4217,0.835418053048,3.9141772499229512
"CCn1nc(C)cc1C(=O)Nc1nnc(COc2ccccc2)o1
",2.42572,0.746833449361,2.2941318006455376
"CN1CCN(C(=O)c2cc(-c3ccccc3O)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
",0.3355,0.800379232928,3.475376095050212
"O=C(NC[C@H](CCO)c1ccccc1)N1CC[C@@H](Cc2ccccc2)C1
",3.4268,0.785566834646,2.8464068947840038
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)c2cc(F)cc(F)c2)C1
",2.5892,0.922973944833,2.580552734003083
"C[C@H](C[C@@H]1CCC[NH2+]1)[NH2+][C@@H]1CCN2CCCC[C@H]12
",-0.319,0.7329564507680001,5.666385504564572
"C[C@H](c1ccccc1)N(C)C(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1
",5.7064,0.477759844498,3.280886093462925
"Cc1ocnc1CNC(=O)N[C@H]1CCC[C@@H](C)C1
",2.36092,0.86695532759,3.4015272085449313
"COc1ccc(C2(CNS(=O)(=O)c3cc(F)cc(F)c3)CCCC2)cc1
",3.7637,0.80449118981,2.3360471923087616
"O=C(C[NH+]1CCC[C@H]1C(=O)[O-])Nc1ccc(F)c(F)c1F
",-1.1604,0.7261706862289999,4.5864730500440105
"CCn1c(S[C@H](C)C(=O)/C(C#N)=C2\Nc3ccccc3S2)nc2ccccc21
",5.05888,0.348034294334,3.096463500197407
"[NH3+][C@@H]1CCCO[C@@H]1C1CCCC1
",0.9661,0.634202486249,4.032374067942754
"O=C(NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1)[C@@H]1CCCO1
",1.8814,0.923361867816,3.4215965772742583
"Cc1nc2nc(Cc3ccccc3)nn2c(N)c1C#N
",1.4774,0.763714927352,2.47459271846836
"Cc1ncn(C[C@H](C)[NH2+][C@H](c2nc(-c3nc[nH]n3)no2)C(C)C)c1C
",1.01724,0.669624150175,4.812106819634637
"COc1cc(Br)ccc1S(=O)(=O)NCc1cccnc1
",2.3312,0.893085627368,2.009800410776052
"CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1O
",3.8523,0.857522191161,2.619068611728945
"C/[NH+]=C(/NCc1ncc(C)s1)NCC(C)(C)c1cccs1
",1.23642,0.579897709188,3.7954284965729777
"Cc1ccc(NC(=O)[C@@H](C)Cc2cccs2)cc1N1CCOC1=O
",3.83042,0.8687033265790001,2.8304759201582463
"Cc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCC3)n2)cc1C
",3.72104,0.794687621702,2.177097472831644
"COc1ccc(NC(=O)[C@H]2CCN(c3cc4oc5ccccc5c4cc3OC)C2=O)cc1OC
",4.6034,0.404335564158,2.851335233921281
"CCc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1
",2.3569,0.812525418599,3.4976759835142346
"Cc1cncc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c1
",3.0350200000000003,0.930612239749,2.54662816933698
"CCC[NH2+][C@@H]1c2cc(OC)ccc2C[C@@H]1OC(C)(C)CC
",2.8396,0.832560267818,4.296143872325176
"CC(=O)N[C@@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H]1Oc1ccc(C(C)=O)cc1
",1.01,0.763270025389,3.761971560082317
"Cc1ccc(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)cc1
",4.37252,0.717029481155,2.165536186009419
"COc1cccc(CC(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccc4c(c3)OCO4)CC2)c1
",2.4409,0.740301028054,2.976059287060393
"Cc1cc(C)cc(OCCNC(=O)NNC(=O)c2ccccc2Cl)c1
",2.9798400000000003,0.559885861072,2.028258708704115
"CCCNC(=O)[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc2O1
",3.8683,0.450152241045,2.8715714323512214
"O=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
",3.039,0.7591548447040001,2.124627314683618
"C[C@@H]1CCCC[C@@H]1[NH2+]CCN1C(=O)CCC1=O
",0.2775,0.733302474342,4.238787357606242
"CCS[C@@H]1CCCC(C)(C)[C@H]1[NH3+]
",1.9287,0.708430229826,4.565517625635061
"COC(=O)c1c(C)nn2c1ncc1c(=O)n(C3CCCCCC3)ccc12
",3.03452,0.516211770353,2.5745531900873626
"CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1
",2.26894,0.848877596482,1.9934864341098333
"O=C(CCC1=c2ccccc2=[NH+]C1)NCc1ccccc1C[NH+]1CCCCC1
",-0.7835,0.609123622163,4.069927841233563
"Cn1cc(C(=O)NCc2cccnc2-n2cncn2)c(C(C)(C)C)n1
",1.6233,0.7866380002109999,2.6399916757370807
"Cc1ccc2ncc(C(=O)N(C)[C@@H](C)Cc3ccc(Cl)cc3)c(=O)n2c1
",3.35952,0.694829610824,2.7885114065368657
"Cc1nnc(NC(=O)NCC2CCC2)s1
",1.76812,0.83107912941,2.1790990528698497
"C[C@@H]([C@@H](C)O)S(=O)(=O)[C@H](C)C(=O)N[C@H](C)c1ccccc1
",1.4364,0.8406121249330001,3.4348409690932318
"CCOC(=O)CN(C)C(=O)CN1C[C@H](c2cc(C)ccc2C)OC[C@@H]1C
",2.0867400000000003,0.728498714056,3.2925739786637984
"C[C@@H]1CCc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCO2
",3.1951,0.927936763084,2.5356103804038828
"O=C(NCCN1CC[NH+](Cc2ccc(Br)cc2)CC1)C(=O)NC1CCCCC1
",0.7147,0.5673420990879999,3.2484981429532613
"O=C(NC[C@H]1CCC[C@@H]1O)c1cc(-c2ccco2)[nH]n1
",1.5605,0.796570495852,3.2335123337565923
"C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)[C@@H]1C(C)=C[C@H]2C
",2.3982,0.727204993131,5.426489654149691
"COc1cccc(NC2CC[NH+](Cc3c(F)cccc3F)CC2)c1
",2.6328,0.876722015487,3.22460337255189
"COC(=O)[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C
",1.6312,0.814367075237,2.316001911131748
"COC(=O)c1n[nH]c2ccc(NC(=O)N[C@H]3C[C@H]3c3ccccc3)cc12
",3.0271,0.6233736345709999,2.9805770729216547
"COc1ccc(OC)c([C@@H](O)CNC(=O)C2(c3ccccc3F)CC2)c1
",2.7243,0.793789914808,2.700874868075328
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](CC1CCCC1)c1ccccc1
",3.30642,0.9005553431540001,4.032001128509767
"CN(C1CC1)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
",3.0625,0.821332072151,2.0796657381464847
"O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@@H]1COc2ccccc2O1
",3.2931,0.780771857365,2.629527399298785
"Cc1ccc2[nH]cc(CCC(=O)N3CSC[C@@H]3C(=O)NCC(C)C)c2c1
",3.08262,0.8078023722750001,2.9411884086443467
"COC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
",2.9824,0.6885625160079999,2.123923689057749
"CC1(C)C(C(=O)NC[C@H]2CCC[C@@H]2CO)C1(C)C
",2.1934,0.809057162869,3.3246628588770766
"CCOC(=O)C1CCN(/C(NCc2ccc(C)cc2C)=[NH+]\C)CC1
",0.73454,0.493248361291,2.8550628843574124
"O=C(NCc1ccc(F)c(Cl)c1)c1cnn2cc(Br)cnc12
",3.2143,0.7438470055940001,2.3093310494944497
"C=CCn1c(CNc2ccccc2)nnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C
",1.5115,0.440405073903,2.7523371253530597
"CCN(Cn1nc(-c2ccc(Cl)cc2Cl)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1
",4.84359,0.436420296845,3.1242433792962934
"COC[C@@H](O)CN(C)C(=O)[C@H](C)Sc1ccc(Br)cc1
",2.3954,0.7574555282150001,3.0252554814135344
"Cc1ccc([C@@H](C)[NH2+]Cc2ccco2)cc1
",2.41262,0.835432963218,3.4766157603145125
"C[NH+](Cc1nnc(-c2ccco2)o1)[C@@H]1CCCN(c2ccccc2)C1
",2.0133,0.77436130872,3.8985241169319327
"CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@H]1CCCc2cc(OC(F)F)ccc21
",2.9933,0.821173902459,3.2643794028722937
"CCN1CC[NH+](C[C@H](C)CNC(=O)N2CC[C@@H](C)[C@H](O)C2)CC1
",-0.7448,0.651087917769,4.6808192321202435
"C[C@H]([NH3+])c1ccc(N2CCn3cc[nH+]c3C2)cc1O
",0.3309,0.8353195886310001,4.6249391939310565
"COc1ncccc1CC1(C(=O)[O-])CCC(C)(C)CC1
",1.9692,0.8477496686370001,3.0562209702166125
"CC(=O)c1cn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc12
",1.1472,0.860834493814,2.7321435650470387
"CN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccc(-c3ccccc3)cc2)C1=O
",4.873,0.478337749933,3.149121800093475
"CC[C@@H](NC(=O)NC[C@@H](O)C(C)(C)C)c1cc(F)ccc1F
",3.1221,0.771545787482,3.150636075923265
"Cc1cc(F)ccc1NC(=O)CN1C(=O)[C@H](C(=O)N2CCCCCC2)Sc2ccccc21
",3.98272,0.683612371802,2.825171322191036
"CC[C@@H](C#N)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.07178,0.758854136162,2.7918680427415445
"Cc1nc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)no1
",2.03762,0.833536012447,2.7027776554695184
"Cc1ncc(Cl)c(C(=O)NCc2[nH+]ccn2CCc2ccccc2)n1
",2.2267200000000003,0.737491322139,3.178282005407412
"CN(C)C(=O)c1cccc(NC(=O)C[C@@H](O)c2ccccc2)c1
",2.4506,0.890376574962,2.2880346708162698
"Cc1ncsc1CN1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1
",3.45972,0.843196961847,2.8667987879491363
"C[C@]1(O)N(Nc2ccc(F)cc2)C(=O)OC12CCCCC2
",3.0162,0.870463861262,3.626588484565541
"NC(=[NH2+])c1cc(C(F)(F)F)ccn1
",-0.4352,0.48335668431,3.1498311527237584
"C[C@@H](CO)[NH2+]Cc1ccc(OC(F)F)c(Br)c1
",1.4947,0.8442537107100001,3.890423833361922
"Cc1ccc(O[C@@H](C)CNC(=O)c2cc(C(C)(C)C)nn2C)cc1
",3.22332,0.901943835144,2.6893460524241704
"C[C@@H](OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)NC(N)=O
",1.1608,0.531615766535,2.9398750171551717
"Nn1c(S)nnc1-c1ccc(OC(F)F)cc1
",1.5490000000000002,0.6532226512899999,2.512158562200621
"Cc1noc(CCC[NH2+]Cc2cccc3c2OCCCO3)n1
",1.2355200000000002,0.822410584295,3.3885567299678208
"COC(=O)c1ccc(OCC(=O)c2ccc(I)cc2)c(OC)c1
",3.3481,0.395545402869,1.8695234268199863
"CCCCCNC(=O)[C@@H](C)[NH+]1CCCN(C(=O)c2cccc(Cl)c2)CC1
",1.7657,0.713369458006,3.7893841034801374
"O=C([O-])[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1
",0.4958,0.827041474762,2.907703341835272
"CC1(C)CC[C@@H](N2CC[C@H]([NH+]3CCCC3)C2)[C@@H]1O
",0.2889,0.757600851399,5.357219757875881
"CC[NH+]1CCC[C@@H]1CNC(=O)N(C)CCc1ccccc1
",0.9377,0.81549229625,4.061923050044008
"CC1(C)CC[C@@H](N2CC[C@H]([NH+]3CCCC3)C2)[C@@H]1N
",0.2553,0.756648847917,5.472446907197149
"N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
",-0.07252,0.642208343791,2.250759248654873
"CCc1nnsc1C(=O)NCc1cc(OC)c(OC)c(OC)c1
",2.0563,0.836339805544,2.240355878743065
"CCCC(=O)NNC(=O)c1ccc(Cl)nc1
",1.2961,0.626012697811,1.9923617620616183
"C[C@H](C(=O)N1CCc2sccc2C1)[NH+]1CCC(S(N)(=O)=O)CC1
",-0.6429,0.78572449856,4.323488516970117
"Cn1cccc(NC(=O)C(=O)N2CCC[C@](C)(c3ccccc3)C2)c1=O
",1.9041,0.8436149373299999,2.965679030351408
"O=C([O-])C1=C[C@@H](c2cccc(Br)c2)n2nnnc2N1
",0.0843,0.8646046308230001,3.990487911879773
"Cc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2cccc(C)c2C)c1
",4.1094800000000005,0.7493258600370001,2.0911722846965954
"CCOC(=O)C[C@@]1(C)OC[C@@H](C[NH+]2CCCCC2)O1
",0.14,0.742272919454,4.872721962879948
"CCCC[C@H](CC)CNC(=O)c1nc[nH]n1
",1.7509,0.746445586224,3.456479238575381
"COc1cccc(N2CCN(C(=O)c3cccc(OC)c3O)CC2)c1
",2.3718,0.92487988389,1.8891712795135869
"CC(=O)c1csc(C(=O)N[C@H](CC(C)C)C(=O)Nc2nccs2)c1
",3.1904,0.726856238908,2.906088322461825
"CCN(C(C)=O)c1nc(/C=C\c2nc3cc(OC)c(OC)cc3s2)cs1
",4.3132,0.602338603153,2.7355561491053884
"O=C(NCc1nc2ccccc2[nH]1)c1cc(-n2cccc2)ccn1
",2.6786,0.604960335815,2.320988816991102
"Cn1c(Cl)cnc1COC(=O)c1csc(-c2ccsc2)n1
",3.6155,0.663779222328,2.6975028512014005
"COc1ccc(C2=C3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3N(c3ccccc3)N2)cc1
",3.5757,0.4718890417310001,2.881895016481144
"CCC[NH+]1CCc2c(sc(NC(=O)C3CCCC3)c2C(=O)OC)C1
",2.0144,0.8020542876960001,3.8520166441401456
"Cc1ccc(CNC(=O)N[C@@H]2CCC[C@H]2CO)c(OCC2CC2)c1
",2.74402,0.715117748245,3.0316016001176966
"O=c1oc2ccccc2c([O-])c1C(c1cccc(F)c1)c1c([O-])c2ccccc2oc1=O
",3.3659,0.40028737911,3.1251029089217197
"CC1(C)CCCC[C@@H]1NC(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1
",4.0804,0.8264286100660001,3.5698390623215266
"CCOc1ccccc1-c1cc(C(=O)N2CCOC(C)(C)C2)n[nH]1
",2.7264,0.931775706509,2.499250677293185
"Brc1ccc(C[NH2+]Cc2nc3c(s2)CCC3)s1
",2.7194,0.913320872711,3.7261598126097866
"C[C@@H]1CC[NH+](CC(=O)N(C)CC(=O)NCc2ccco2)C[C@@H]1O
",-1.3602,0.637605122329,4.456587260966396
"Cc1ccc(F)cc1NC(=O)CSc1nc2cc(Cl)ccc2o1
",4.65952,0.664379118644,2.0487961043347798
"CCc1nc(CN2CC[NH+]([C@H]3CC[C@@H](C)C3)CC2)cs1
",1.5946,0.918262868648,4.556684217045716
"CCOC(=O)[C@H](CC)n1cnc2sc(C(=O)OC)c(C)c2c1=O
",2.0672200000000003,0.779078437282,2.925056987813788
"CCc1cnccc1C(=O)N[C@H](C)Cn1cncn1
",1.054,0.882711588382,2.8964263734182345
"O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",3.1936,0.8310705088889999,1.856765422024249
"Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1
",2.0365,0.670371766377,1.716424274148249
"O=C(NC(C1CC1)C1CC1)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.6654,0.8323352835169999,2.7719870264892847
"COc1cccc(C(=O)NC2CC[NH2+]CC2)c1
",0.1508,0.803659596517,2.995052767083884
"COc1ccc(S(=O)(=O)N[C@H]2CCCCC2(C)C)cc1N
",2.5245,0.8358165025130001,2.8427734119993016
"C=CCn1c(=O)c2c(nc(N/N=C/c3cccc(OC)c3)n2C)n(C)c1=O
",1.0743,0.404309989739,2.630375192607252
"O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1Cl
",3.5893,0.586732379862,2.7134375437525264
"O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1
",1.366,0.687358097799,3.1158998523549712
"O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(C(=O)Nc2cccs2)C1
",2.2872,0.8870440275820001,3.0717393518394047
"Cc1nn(C(C)C)c(C)c1CN1CC[NH+](CC2CCCCC2)[C@@H](CCO)C1
",2.1126400000000003,0.768021662816,4.347922597927596
"Cc1ccccc1C1(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)CC1
",3.41562,0.745293606975,2.317959634993805
"CCc1ccc(C2=C[C@H]3C(=O)N=N[C@H](SCC(=O)Nc4cccc(Br)c4)N3N2)cc1
",4.1891,0.6147177760320001,3.7667075768401928
"N#Cc1ccc(C(=O)Nc2sccc2C#N)cc1
",2.74376,0.888779037755,2.0709611273493813
"Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)no1
",4.94014,0.43583485172,3.0163782025586485
"COc1ccc(C(=O)/C=C/C(=O)c2ccc(OC)cc2)cc1
",3.3256,0.594949309962,1.774130305077577
"Cc1cccc(NC(=O)Cn2ccn3nc(-c4ccccc4)cc3c2=O)c1C
",3.41854,0.584638285737,2.231881967739586
"CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2
",2.2325,0.631788742609,3.78704290696078
"CCn1ccc([C@@H](C)NC(=O)c2cnn([C@H](C)C(=O)[O-])c2)n1
",-0.0986,0.826814037763,3.70831124833706
"CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
",3.01418,0.788403508589,1.9901274903572457
"CC(C)=NNC(=O)Nc1ccc(C)c(Cl)c1
",3.16572,0.5960326283690001,2.1295459708760607
"CC(C)COc1ccc(CNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1
",2.2839,0.797896441507,2.635711230172925
"CCc1nc(SCCO)c2oc3ccccc3c2n1
",3.0228,0.578761061654,2.55812586660144
"NC(=O)c1cccc(CCNC(=O)NCCC2CCCC2)c1
",2.2075,0.723276320695,1.9901629176263176
"Cc1[nH]ncc1CCCNC(=O)N1CCC[C@@H]1C1CCCC1
",3.01492,0.8126986591580001,2.898933158875346
"C/[NH+]=C(/NCc1coc(-c2ccccc2)n1)N1CCc2ccccc21
",1.5603,0.569328238318,2.8916454149708213
"CCc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
",3.23082,0.6262830219600001,2.5508918395240947
"C/C(=C\c1ccccc1[N+](=O)[O-])C[NH2+]C(C)C
",1.9699,0.6296381647020001,3.3019930032452387
"COc1ccc([C@@H](C)Nc2cccc[nH+]2)cc1F
",2.8215,0.8952677398019999,3.6200261892189665
"NC(=O)[C@H]1CN(C(=O)Nc2ccccc2Oc2ccccc2)CCO1
",2.1969,0.893876284817,2.5215966147883098
"O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1ccc(Br)cc1
",3.7327,0.778410668241,3.0295901163972987
"Cn1cc(C[NH+]2CCC([C@H](O)c3ccccn3)CC2)c2ccccc21
",2.1018,0.7692652993119999,3.924897405093892
"COc1ccc(N2C(=O)C[C@H](Nc3c[nH]c(=O)[nH]c3=O)C2=O)cc1
",-0.1842,0.689565859139,2.886799709582167
"CCc1ccc(Nc2ncnc(N3CCCCC3)c2N)cc1
",3.3551,0.8885407542649999,2.055498597571372
"C[C@H](CNc1cc(-n2ccnc2)ncn1)c1nc(-c2ccccc2)no1
",2.9279,0.567732728011,3.053380312630772
"CN(C)C[C@@]1(O)CC[NH+](CC(c2ccccc2)c2ccccc2)C1
",1.3998,0.84907180028,3.9436796249062063
"O=C(CC[NH+]1CC[C@H]2CC[C@H](C2)C1)c1ccc(Br)cc1
",2.7268,0.8344335258419999,5.027956671881783
"CCCSc1nc2scc(-c3cccs3)c2c(=O)n1CC
",4.7085,0.477701085618,2.4534528512014
"C[C@H]([NH3+])[C@H](C)Oc1ccccc1F
",1.2234,0.7621913559569999,3.451274014785501
"CC(C)[C@H](CO)Nc1ccc(C(F)(F)F)cc1N
",2.7164,0.72767784718,2.7805770893826316
"C[C@H]1CN(C(=O)CCCc2nc3ccccc3s2)[C@H](C)CO1
",3.2548,0.85469294844,3.0876978417436516
"C=CCN1CC[C@]2(CCC1=O)CN(C(=O)COC)CCN2C
",0.3441,0.718947627586,3.761656611257504
"O=C([O-])CCCCC(=O)NC(=O)NC1CC1
",-0.7151,0.611086894669,2.57589123026783
"CCOC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)c2ccccc21
",0.9758,0.743673937213,3.753224777567812
"CCN(CC)c1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N
",4.57688,0.6342496198550001,2.418445289879461
"CCn1cc[nH+]c1[C@@H](O)[C@]1(C)CCCO1
",0.9246,0.8200706616310001,5.1644581528113624
"COC(=O)Cn1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c2cc([N+](=O)[O-])ccc21
",3.77,0.32816112675500003,3.226517035172153
"O=C([C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCc1cccs1)Cc1ccco1
",4.6189,0.527005068155,2.8209119484845395
"COc1cccc(CNC(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c1
",1.7491,0.503761737036,2.6835788829072307
"CC(C)=CC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
",-0.6014,0.7162648112379999,5.352314797479023
"O=C(CC[C@@H]1NC(=O)NC1=O)NCc1ccccn1
",-0.314,0.655718444539,2.712444322136184
"Cc1ccc(/N=C\c2ccc[nH]2)c(O)c1
",2.77932,0.7150780552930001,2.7512909005570485
"Cc1ccc(NC(=O)Cc2coc3ccc(Br)cc23)cc1[N+](=O)[O-]
",4.59312,0.49931235494,2.192664950947538
"NNC(=S)NC[C@@H]1CCS(=O)(=O)C1
",-1.2411,0.32540016684,3.2817379857633497
"O=Cc1cc(-c2ccccc2)oc1[O-]
",1.8327,0.678269283197,2.714067893384445
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccnc2ccc(F)cc12
",3.934,0.428903457505,2.165961745385742
"CC(C)[C@H]1CCCN(C(=O)C2CCN(C(=O)N3CCCC3)CC2)CC1
",3.1989,0.756845632348,2.646700785969241
"Cc1nn(C)cc1[C@@H](C)NC(=O)CCOc1ccc(C=O)cc1
",2.18732,0.797358847867,2.6886212092778092
"O=C(NCc1ccc(-n2ccnc2)nc1)C(=O)Nc1c(F)cccc1F
",1.8004,0.7020272512279999,2.355228242062413
"CNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC
",2.6416,0.863905996645,2.6264716411057005
"CN1C(SCc2ccc(Cl)c(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@H]21
",2.6936,0.805247079859,3.495139097789368
"[NH3+]CC1(NC(=O)N[C@H]2CCOC2)CCCCC1
",0.0193,0.67066359698,3.6653866072340118
"CC[C@@H](C)C(=O)c1ccc(C)c(F)c1
",3.36292,0.661354229089,2.3287212865491256
"Cc1nc([N+](=O)[O-])cn1/C=C/Cn1cc([N+](=O)[O-])nc1C
",1.6837400000000002,0.614876428039,3.5451958471528164
"Cc1cccc(CCC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c1
",2.75042,0.875069953653,2.5611593650517435
"CC[C@](C)(NC(=O)N1Cc2ccccc2C1)C(=O)[O-]
",0.6304,0.8829694777279999,3.1524629611894373
"CC(C)Sc1ccc(NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)nn1
",1.6073,0.661533980104,4.513630454938437
"C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COc1ccccn1
",1.8649,0.892807203744,2.8380384346593934
"C=C1C[C@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O
",4.6161,0.379197061092,4.339728789908758
"COC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)cc1N
",2.6921,0.526450217819,2.188755748258245
"CN(Cc1nnc(C2CC2)n1C)[C@H]1CC[NH+](CCc2cccs2)C1
",1.0857,0.8263418986229999,4.463502367381123
"CCN(C(=O)NCCCn1nc2n(c1=O)CCCC2)C1CCCC1
",1.7453,0.8111583828210001,2.6001839745585813
"NC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)CC1
",2.2878,0.815642982193,2.3045045414387118
"Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1[C@H](C)CCC[C@H]1C
",4.04332,0.793909312259,3.3105432252842872
"COC(=O)[C@@H](C)NC(=O)NCc1cccn1Cc1cccc(C)c1
",2.20552,0.80047892388,2.6260890321998485
"CCNc1nc([C@H]2CSCCO2)nc2c1CCCC2
",2.5917,0.918856146584,3.499747893564756
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2cccc(Oc3ccncc3)c2)C1
",1.6693,0.885934412942,3.649155879086808
"Cc1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1
",5.02612,0.485287799885,2.5429010497926026
"COC(=O)[C@H](NC(=O)c1cccc2ccccc12)C(C)C
",2.7672,0.8738225999700001,2.185978256338265
"C[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCC[C@@H]1CN1CCOCC1
",0.8937,0.736678582782,3.3582244452373486
"CCCNc1ncnc2c1cnn2CCNC(=O)C1CC1
",1.1744,0.8087010162899999,2.3205436204321703
"Cc1noc(C)c1[C@H](C)C(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1
",1.55004,0.820271535555,3.177543534460116
"C[C@@H](NC(=O)CCCn1ccnn1)[C@@H](O)c1ccc(Br)cc1
",2.0591,0.788761502958,3.1480398835727907
"O=C(CN1CC(=O)N2CCC[C@@H]2C1=O)c1sccc1Br
",1.5265,0.778548510056,3.091008976200905
"Cn1cc(CCC(=O)NC2CCCCCCC2)c2ccccc21
",4.34,0.8575708999510001,2.0149094629853157
"Cc1cn(-c2ccccc2)nc1NC(=O)N[C@H]1CCc2[nH]ncc2C1
",2.58282,0.685110152077,3.144662842396317
"O=C(Cc1nc2c(F)cccc2n1C1CC1)C(F)(F)F
",3.1842,0.800367714429,2.613036308211949
"C[C@@H]1C[NH+](Cc2ccccc2/C=C/C(=O)[O-])C[C@H]1C
",0.1204,0.8013664238060001,4.81935239345566
"CC(C)n1cc(C(C)(C)C)cc1C#N
",3.23818,0.657358606092,2.9156882779998305
"Cc1ccc(-n2nnnc2S[C@@H]2C[C@@H](C)OC2=O)c(C)c1
",2.07524,0.812090207182,3.2983364137988977
"CCOc1cc(C(F)(F)F)n(-c2ccccc2N)n1
",2.872,0.8664924713009999,2.4800149198558787
"CCc1ccc(C2=Nc3nnnn3[C@H](c3ccc(OC)c(OC)c3)C2)cc1
",3.3666,0.6815076384919999,2.8192757783195117
"Cc1ccc2c(c1)C[C@H](C[S@](=O)c1cccc(F)c1)O2
",3.24542,0.853259304515,3.247266682493157
"CN(C)c1ccc(C(=O)N[C@@H]2CCCCC2(C)C)cc1N
",3.0334,0.8315895952210001,2.8872098492462652
"CC(=O)c1c(C)nn(CC(=O)N2C[C@@H]([NH+](C)C)[C@H](c3ccc(C)cc3)C2)c1C
",1.15006,0.7983135243420001,3.868869565367621
"CCc1ccc(C2=CCN(c3ccc(C#N)cn3)CC2)cc1
",3.80938,0.835909469688,2.327482491802142
"Cc1ccc(-n2nc3c(c2NC(=O)CCC2CCCC2)C[S@@](=O)C3)c(C)c1
",4.16034,0.80785745579,3.1626198419481892
"C[NH+](Cc1cnn(-c2ccccc2)c1)Cn1ncn(C(C)(C)C)c1=S
",2.02719,0.714300107159,4.081417823579517
"O=C1OCC[C@]12Sc1ncccc1C2=O
",1.0557,0.490533023673,4.258672713236551
"CN(CC1CC[NH+](C)CC1)C(=O)C1CC=CC1
",0.3357,0.719321189287,4.050510812609787
"Cn1nc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)ccc1=O
",2.4841,0.827043645948,2.4001289204179024
"CC[C@H](C)NC(=O)Nc1ccc2nc(C(C)C)sc2c1
",4.3397,0.8432617829260001,2.580370194982125
"CC[C@H](CS)CN(CC)CC(F)(F)F
",2.8266,0.680756174449,3.373206733534573
"CCOC(=O)NCC1CCN(C(=O)c2cnccn2)CC1
",1.0749,0.909182240686,2.2018174665860144
"CCCC[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)[O-]
",1.0361,0.807827631241,2.9105710189687635
"Nc1nc(N2CCC(c3ccc(F)cc3)CC2)ncc1[N+](=O)[O-]
",2.4901,0.688889049169,2.3240874652815258
"OCC#CC[N+]1(CC#Cc2ccccc2)CCOCC1
",0.8808,0.6482664867419999,3.232787764100695
"Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1
",3.6997,0.553359936248,2.180703707000053
"Cc1ccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1
",0.97192,0.574392228917,2.8690802586846527
"CCO[C@H]1C[C@H](NC(=O)NCc2ccc(NC(=O)C(C)C)cc2)C12CCC2
",3.428,0.67088839718,3.600343385446143
"COc1ccc(N([C@H](C)C2CC2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
",2.7879,0.8019541149349999,2.638251953665794
"CC[S@@](=O)[C@H]1CCC[C@H](NC(=O)N[C@@H](CO)c2cccc(OC)c2)C1
",2.1076,0.690511888716,3.716573659762778
"C[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)NC(=O)CS3)[C@@H]1C
",3.2853,0.8645930116760001,3.283274412176839
"C[C@@H]1C[C@@H]1C(=O)Nc1cc(-c2ccncc2)n[nH]1
",2.0662,0.868907473734,3.2541308284544335
"CCOC(=O)c1nc(C)n(-c2cc(C)cc(F)c2)c1N
",2.38714,0.874852289465,2.4197260518016943
"CCOC(=O)CNC(=O)N1CCC([NH+]2CCc3ccccc3[C@H]2CC(=O)N(C)C)CC1
",0.3841,0.652435242134,4.1402731862646345
"COc1cccc(CNC(=O)N(Cc2ccccc2)C2CC2)c1OC
",3.5780000000000003,0.817503277058,1.974231517866784
"Cc1csc([C@@H]2CCCN(C(=O)[C@H]3Cc4cc(F)ccc4O3)C2)n1
",3.30032,0.823297214297,3.1880227687189144
"C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC[NH+](C)C)c1
",2.35592,0.598007804238,3.5803484190840913
"Cc1cnn(-c2cncc(CO)n2)c1
",0.46302,0.762398291756,2.7195371241536765
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCc1ccc(OC)c(O)c1
",2.2798,0.732668950984,3.4781422753350495
"C=CCOc1c(F)cc(C[C@H](C)[NH3+])cc1F
",1.7025,0.7711730133589999,3.5525921544966703
"Cc1nnc(N2CCO[C@@H](c3ccc(F)c(F)c3)C2)s1
",2.70262,0.850204946428,2.9111913359464245
"CC(C)NC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",0.4818,0.7495308365700001,3.7069125565250407
"Cc1csc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1
",4.21966,0.6980505386679999,3.145225471192376
"CC[C@@H](Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)OC
",2.23,0.525460657294,3.0334288578792066
"COc1ccccc1[C@@H]1CCCN1C(=O)c1ccc(S(C)(=O)=O)cc1
",3.076,0.831394327436,2.335813427975122
"CCS(=O)(=O)CC(=O)O[C@@H](C)c1ccc2cc(OC)ccc2c1
",2.8873,0.752667791296,2.7449109757613237
"CCOc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1
",4.2818,0.829453063125,1.7988306820647413
"CCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(OC)c2)cc1
",4.5985,0.5908788688000001,1.684697729676925
"CCNC(=O)NC(=O)CN1C(=O)C/C(=C/c2ccc(F)cc2)C1=O
",0.8137,0.639758945907,2.3980251116823244
"Cc1cccc(CCC(=O)NNc2ccccc2[N+](=O)[O-])c1
",2.97912,0.62783533602,1.9622861363430868
"O=C(NC1CC1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",2.4708,0.93173706929,2.2332601202954656
"COCCOc1cccc(NC(=O)CBr)c1
",2.0452,0.646461954097,1.8470284753483317
"Cc1ccc(C(=O)N2CCC(C(=O)NCCc3csc(-c4cccs4)n3)CC2)cc1
",4.39112,0.593222137103,2.2236485685472083
"CCOCCCNC(=O)NCc1cc2ccccc2o1
",2.6586,0.761289811612,2.0776250792110678
"CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3ccco3)C[C@]2(C(=O)[O-])C1
",-1.6369,0.698338035503,3.992923556029368
"CC1CC[NH+](Cc2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)CC1
",1.7657,0.579583902617,3.4435533830596867
"Cc1c(C(=O)N(C)Cc2ccccc2C(F)(F)F)[nH]c2c1C(=O)CCC2
",4.13312,0.856207579721,2.563057008423573
"CC(C)c1nn(C)c(Cl)c1[C@@H](O)c1ccc(Cl)cc1
",3.932,0.900734760562,2.9173013357108437
"COC(=O)c1cccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1
",2.4474400000000003,0.7930797746430001,2.0876035674404783
"Cc1cc(O)c(CC=O)c(O)c1
",1.14762,0.655930371654,2.594929542177068
"CN(C(=O)c1ccc(Br)cc1)[C@@H]1CCCC[C@@H]1O
",2.8246,0.905927177325,2.7797233171422167
"Cc1ccc2c(CN3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc(=O)oc2c1
",3.50694,0.623792863205,2.1493643586694433
"Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2cccnc21
",2.14662,0.564892402679,2.2091216407056558
"CCN[C@@]1(C(=O)OC)CC[C@@H](Oc2ccc(F)c(F)c2)C1
",2.4174,0.848373188828,3.290948912112976
"COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(OC)c1
",3.9582,0.629977237185,2.133750485266363
"COCCNC(=O)N[C@@H](C(=O)N1CCc2ccccc21)c1ccccc1
",2.2626,0.784509250795,2.5512384065368656
"Cc1ccc2nc(CC#N)[nH]c2c1
",1.9374,0.716461318867,2.335639334208409
"COc1ccc(CCCC(=O)Nc2nc3c(s2)COCC3)cc1F
",3.3249,0.85248637611,2.4334642421171093
"O=S(=O)([N-]c1cccc(Cl)c1F)c1ccc(Cl)c(Cl)c1
",5.18,0.7339699340270001,3.132518359494002
"COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3ccc(SC)cc3)C2)cc1
",4.1337,0.669023755556,2.9036324419579036
"COc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)NCc2ccco2)cc1
",4.138,0.50515738192,2.1970621411690487
"Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1C
",3.43746,0.5854650802229999,2.3092700497263525
"CC1(C)C(=O)N(Br)C(=O)N1Cl
",1.4929,0.480799698902,3.7952208491177415
"C[C@H](O)CCC(=O)N1CCC(NC(=O)C2CC2)CC1
",0.6646,0.78331230425,2.5732969848580765
"Cc1cscc1CNC(=O)c1sc2cccc(F)c2c1N
",3.92252,0.74252956347,2.66273097375681
"Cc1ccc2c(CC(=O)Nc3cccc4cccnc34)coc2c1
",4.4706199999999985,0.580154908657,2.0980857710229848
"Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccccc2N)c1
",3.37664,0.822251741289,2.2690859991779284
"CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)nn3C)[C@@H]2SC1
",-0.5237,0.7251407387309999,3.9195050729216536
"Cc1n[nH]c(SCCC(=O)NCc2nc(C)sc2C)n1
",1.98506,0.801291753042,3.0622144217650646
"Cc1ccsc1CNS(=O)(=O)c1c(Cl)cc(N)cc1Cl
",3.42402,0.8122986625509999,2.5136440005196423
"Cc1nc(CCNC(=O)c2[nH]nc(C3CC3)c2Cl)cs1
",2.67792,0.888043938257,2.766317169017812
"C[C@@H]1C[C@H](N(C)Cc2cccc(F)c2)C(=O)O1
",1.9615,0.756742683483,3.1105451112887303
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1sc(Cl)nc1C
",4.50474,0.7089485849089999,2.5643818402815253
"C/C(=C/C[NH+]1C[C@@H](C)[C@H](C)C1)C(=O)[O-]
",-1.1467,0.6119178323619999,5.815881740875704
"O=C(Nc1ccc(F)cc1)C(=O)N[C@@H](Cn1cncn1)c1ccccc1
",1.9134,0.690101247787,2.6077122526907117
"CC(=O)Nc1cccc(NC(=O)c2csc(-c3ccsc3)n2)c1C
",4.39072,0.696364052423,2.2140117632660363
"NC(=O)COc1ccc(/C=C/C(=O)Nc2ccnn2C2CCCC2)cc1
",2.5142,0.7453124181749999,2.341918720232892
"CCN(Cc1ccc(N(C)C)cc1)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O
",1.8216,0.746377674766,2.848011751408592
"CC(=O)N1CC[C@H](C(=O)O[C@@H]2CCSC2)C1
",0.9035,0.6863882126899999,3.3197379049601725
"O=C1NC(=O)[C@@H](Cc2ccc(O)c(O)c2)N1
",-0.1517,0.425910100846,2.8027022455683888
"C[C@H](NC[C@H]1CCCc2ccccc21)c1ccc(S(N)(=O)=O)cc1
",3.1047,0.8641522105439999,2.8493739983077404
"C[NH+](C)CCNC(=O)c1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1
",1.7937,0.585508433653,3.692373514285574
"COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(Cl)cc4)o3)CC2=O)cc1
",3.5044,0.672738190791,2.670635462320101
"C[C@@H](NC(=O)Cn1nnc(-c2ccsc2)n1)c1ccc(Cl)cc1
",2.9324,0.7629214004739999,2.7026148718652205
"C[NH2+]CC(C)(C)COc1ccccc1F
",1.4239,0.792668968019,3.1146318054830915
"[NH3+]CC1(CCSc2ccccc2)CCCC1
",2.9711,0.774437004998,2.9715618959702645
"CO[C@@H](C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C)C(C)(C)C
",2.0316400000000003,0.923796970416,4.3810818611141125
"CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3nc4ccccc4[nH]3)CC2)C1=O
",2.3045,0.366728270683,4.059428898414568
"CN(C[C@H]1CCC[NH+]1C)c1nc(Cl)nc(N2CCCC2)n1
",0.2385,0.884039437632,4.433205357736318
"CCCCNC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O
",1.693,0.726157131319,3.0542971476748653
"C[C@@H]1C(=O)NC(=O)CN1C(=O)NC1(CC(=O)[O-])CCC1
",-1.8944,0.622744726295,3.736450796644613
"CC(C)(C)NC(=O)N1CCN(CCn2cc[nH+]c2)CC1
",0.4279,0.891214804831,3.392484751435393
"COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCc1ccc(Cl)cc1Cl
",4.7399,0.415064379636,2.1443016221699747
"O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2
",2.0632,0.612845649389,2.131854877568614
"Cc1ccc(F)c(CC(=O)[O-])c1
",0.42652,0.653889769902,2.538939157561684
"CCc1ccc(NC(=O)N2CC[C@@H](c3nc4cccnc4n3CC)C2)cc1
",4.035,0.733484640578,2.6906964883786806
"CCc1cc(C[NH2+]Cc2ccc(Oc3cccnc3)c(C)c2)n[nH]1
",2.73142,0.698842413207,3.2745321446493576
"CCCNC(=O)/C(C#N)=C\c1c(C)nn(C)c1Oc1cccnc1
",2.349,0.650477213038,2.6662902092713043
"Cc1cccc(NC(=O)[C@@H]2CCCN(c3nc(C4CC4)no3)C2)n1
",2.50552,0.927486609448,2.963410122401015
"CCCC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1
",4.08018,0.791700076841,2.4740858078897126
"Cc1ccc(C(=O)CCCC(=O)[O-])s1
",1.15942,0.6952202661110001,2.8163769419674427
"CC(C)NC(=O)Cn1c(CCNC(=O)C2CC2)nc2ccccc21
",1.6296,0.817890413758,2.0437278671358268
"Cc1cc(C)n2c(C[NH+]3CC[C@]4(O)CCCC[C@@H]4C3)cnc2n1
",1.05604,0.8829165791240001,4.862238921805559
"Cc1ncsc1[C@@H](C)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",5.27222,0.773058704941,3.3197845872010583
"Cc1ccc(CN(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2)cc1
",3.96372,0.616724819747,1.895007135404903
"C[C@@H]1CN(Cc2cn(C)nc2-c2cccnc2)CCN1CC(F)(F)F
",2.5505,0.844992832721,3.0768160653377588
"CC(C)C[C@H](CNC(=O)c1ccc(F)nc1)NC(=O)c1ccc(F)nc1
",2.3293,0.74163930669,2.872061406536865
"Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1
",3.01682,0.523450874311,2.3552946051889947
"COc1cc(C(=O)Nc2ccc(Br)cc2C)cc(Cl)c1OCC(N)=O
",3.5359199999999995,0.720324850908,2.0230376615160086
"Cc1c([C@H](C)[NH2+]Cc2cccc3ccccc23)cnn1C
",2.7063200000000003,0.7796180412579999,3.4029551528899904
"CC(C)[C@@H](CO)Nc1nccn2cnnc12
",0.5531,0.8036462088680001,3.2900177001138453
"Cc1n[nH]c2ncc(C(=O)Nc3n[nH]c4ccc([N+](=O)[O-])cc34)cc12
",2.3031200000000003,0.387129266504,2.688457086664183
"O=C(NCC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1
",3.9296,0.719593090434,2.07087338150696
"O=C(CNc1nc(C2CC2)no1)NCc1ccccc1
",1.6753,0.842698638891,2.2177982887601377
"OC[C@@H](Cc1ccc(Br)cc1)C[C@H]1CSc2ccccc21
",4.8797,0.781762565111,3.2550163035118533
"CC(=O)[C@H]1CCOC2(CCC2)C1
",1.9247,0.601151491494,3.6507672836661347
"NS(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1
",1.7403,0.909165013676,1.7042973887980324
"CCn1nnc2[nH]cnc2c1=O
",-0.4655,0.643560834144,3.037615769552634
"COc1ccc(NCc2cc(=O)n3cc(C)ccc3n2)cc1OC(F)F
",3.22502,0.718966570971,2.369492292414135
"CCOc1ccccc1OCCOc1ccc(Cl)cc1
",4.1965,0.68777059098,1.5317428510943571
"CN1C(=O)C[C@H](Nc2ccc(OC(F)F)cn2)[C@H]1c1ccc(F)cc1
",3.2060000000000004,0.8852756816840001,3.3558613251291423
"CC(C)Cn1cnnc1[C@@H]1CCCN1Cc1ccc(-n2cncn2)cc1
",2.8519,0.678182154167,3.0535082688850435
"COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccccc2)cc1
",5.04352,0.544273242048,2.7152903985995778
"C=CCOC(F)(F)C(F)(F)S(=O)(=O)OCC
",1.7409,0.402960995482,3.384929244579101
"CC[C@]1(C2CC2)CC(=O)NC(=O)[C@H]1Cc1ccccc1
",2.6982,0.8520372251360001,3.3958471480802013
"C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
",3.3553,0.403900729581,2.7323457938731988
"CCCS(=O)(=O)[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1
",1.1168,0.7671385937190001,3.2619127830524084
"CCCc1noc(CN2CCC[C@@H]2CN2C[C@H](C)O[C@H](C)C2)n1
",2.0957,0.8025664341329999,3.501959201525839
"C[C@H]1[C@@H]2C[C@H](C(C)(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
",3.4047400000000003,0.725021836449,4.3580910374870125
"COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(NC(=O)C3CC3)s2)c1
",3.6048,0.756635227731,2.646074868075328
"O=C(NCCc1cccs1)NCc1ccc(N2CCOCC2)cc1
",2.6266,0.843478872576,2.033452955669325
"Cc1ccsc1-c1nccn1[C@@H](C)c1nc(-c2ccccn2)no1
",3.97432,0.543759457515,3.1916985122720147
"C[C@@H]([NH2+]Cc1ccc([S@](C)=O)cc1)c1ccc(N2CCOC2=O)cc1
",2.2052,0.862480178237,3.944463331010585
"CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cccc2ccc(C)nc12
",4.47842,0.7137571741859999,2.472603927897735
"CON(C)C(=O)C[C@H]1CCOc2ccccc21
",1.9626,0.7558382832439999,2.883494652759916
"C[C@@H]1CC[NH+](Cc2ccc(Oc3cnccn3)cc2)C[C@@H]1n1ccnc1
",2.1314,0.7687102446999999,4.449416250682997
"Nc1c(C(=O)N2CCC[C@@H]2CO)cccc1[N+](=O)[O-]
",0.7739,0.4842335779300001,2.7165434345622193
"O=C1CCC[C@@H]1CCN1C(=O)Cc2ccc(Cl)cc21
",2.9884,0.843082463249,2.9294417580336187
"COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3nc4ccc(Cl)cc4s3)n2)cc1
",4.3817,0.476204761756,2.6796400900828896
"CCOc1ccc(-c2cc(-c3nnc([S-])n3C)c3ccccc3n2)cc1
",4.0018,0.49615746576,2.587080566386737
"CCC[C@@H]1NC(=O)[C@H](CC)N(c2cc(C)cc(F)c2)C1=O
",2.54422,0.925143088616,3.2628536168456286
"C[C@H](CC#N)N(C)C(=O)CCCOc1ccccc1F
",2.74528,0.716771674718,2.6716012439331736
"COC(=O)[C@H](CNC(=O)c1ccc(Cl)cc1)Oc1ccc(F)cc1
",2.8295,0.807178781477,2.367568940351397
"Cc1ccc2ncc(-c3nc(-c4ccncc4)no3)n2c1
",2.7547200000000003,0.5601331952090001,2.4541843152212515
"COCC(=O)NCc1ccccc1
",0.9492,0.7578458061159999,1.3895278996969758
"Cc1csc(C[C@@H]([NH3+])[C@@H]2C[C@@H]2C)n1
",1.26052,0.787500860952,4.412713584155236
"Oc1ccc(C2=CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)cc1
",2.4501,0.770284586558,3.6929619994036935
"Cc1nc2c(c(N3CCCC3)n1)CCN(C(=O)c1ccc(F)c(C)c1)C2
",3.03124,0.822597793999,2.3697330237671945
"CN(CCNC(=O)c1cn(CC(N)=O)nn1)c1ccccc1
",-0.3704,0.7521055967129999,2.2804059874597087
"CN(CC[NH+]1CCCCCC1)C(=O)CSc1nnc(N)s1
",0.1297,0.744302967989,3.843955158893709
"O=C(NN=C1CCN(Cc2ccccc2)CC1)c1sc2ccccc2c1Cl
",4.9365,0.606703663238,2.2751269355478563
"Cc1cc(Br)ccc1NC(=O)CNC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
",3.66854,0.589084606228,2.2087164204023075
"COC[C@](C)(O)CNC(=O)C1CCCCC1
",1.0803,0.7512843999109999,2.679685462351607
"Cc1cccc(CC(=O)NN2CCCCC2)c1
",2.05462,0.868729119429,1.9774339287793317
"COC(=O)c1ccc2c(c1)CCN2C(=O)c1cnsn1
",1.5276,0.791277473615,2.4882153905331386
"CS(=O)(=O)N1CCC[NH+](CCCOc2ccc(F)cc2)CC1
",0.1448,0.774579206464,3.7441624082549985
"C[C@@H](Oc1cccc(C=O)c1)C(=O)Nc1ccc2ccn(C)c2c1
",3.3968,0.717949006109,2.63684763961526
"COc1cc2c(cc1OC)CN(Cn1ncc3ccc([N+](=O)[O-])cc31)CC2
",2.9775,0.503549620645,2.454300787012848
"COc1ccc(CN(C(=O)c2cnc(C)cn2)C2CC2)cc1
",2.59842,0.8486529496259999,2.087689858427451
"Cc1ccc(-c2csc(NC(=O)CCCOc3ccccc3C)n2)cc1
",5.22464,0.561434955708,1.8873236433098144
"COc1cc(F)cc(CNC(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1
",2.7184,0.512628570648,2.680013048741396
"Cc1c(Cl)cnn1[C@H](C)CC[NH3+]
",1.0379200000000002,0.767627941446,4.052720113096426
"CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1
",3.0981,0.600786994124,2.103632400066571
"COc1ccc(C(=O)NC(=S)NCCCO)cc1
",0.6819,0.550609287893,1.8185991182996053
"O=C(CNc1ccc([N+](=O)[O-])c2cccnc12)NCC(F)(F)F
",2.2334,0.649485288267,2.38555295978702
"C[C@H](Oc1ccccc1Cl)C(=O)Nc1cccc(Br)c1
",4.5085,0.838807901373,2.1278779322448607
"CN(Cc1ccccc1)[C@H](NC(=O)c1ccccc1)C(=O)c1ccccc1
",3.7574,0.501653812714,2.4619988552425878
"O=C(CSC1=NC(=O)[C@@H]2SC(=S)N(c3ccc(Cl)cc3)C2=N1)Nc1cc(F)ccc1F
",4.4915,0.601191907425,3.4925271989249387
"CN(C(=O)[C@@](C)(N)C(F)(F)F)C1CCOCC1
",0.9035,0.808377526564,3.36672384856411
"C[C@@H](NC(=O)CN(C)Cc1ccc(Cl)nc1)c1ccccc1Cl
",3.6976,0.7843522492720001,2.520907507354732
"c1ccc2sc(N3CC[NH+](Cc4nnnn4C[C@@H]4CCCO4)CC3)nc2c1
",0.3669,0.698123945763,3.958388007116355
"CC(C)CC[NH2+]Cc1cc(F)ccc1F
",2.0743,0.725749727123,3.3197440006050423
"Cc1cccc(C[NH+](C)Cc2ccc(C(=O)NN)cn2)c1
",0.20842,0.427986729943,3.614679155497552
"COc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1OC(F)F
",2.6496,0.772013414376,2.048673214585275
"CCCO[C@]1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21
",4.7834,0.6018042971509999,3.1623483778197836
"O=C(C[C@H]1OC(=O)c2ccccc21)NC[C@@H]1CCCN(c2ncccn2)C1
",2.111,0.819372560093,3.1588021295219164
"N#Cc1cnc(SCC(=O)NCc2ccc3c(c2)OCO3)nc1N
",1.06768,0.618404562275,2.4187712655284805
"CC/C(=C\c1ccc(F)cc1)C[NH2+]C(C)(C)C
",2.9810000000000003,0.8191821355750001,3.210370595218484
"Cc1ccc(-c2cc(C(=O)NC(C)C)on2)cc1
",2.78822,0.8973251146160001,1.9356545029149927
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1c[nH]c2nccc(Cl)c12
",3.8587,0.513362248139,2.7108967600339757
"C=C1CC(C(=O)N/N=C/c2ccccc2)C1
",2.1029,0.468927042589,2.2721330907329484
"CC(C)(C)OC(=O)[C@H]1CC[C@]1([NH3+])C(=O)[O-]
",-1.5313,0.598843092763,4.491693317646526
"CC[C@@H](C)C(=O)Nc1c(C)cccc1C
",3.28804,0.791924213945,2.146855805107892
"O=C(Cc1ccccc1)N1CCC[C@@H]1[C@H]1CCC[C@@H]1O
",2.3811,0.918821804699,2.9780375870975284
"CCNS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cccc(Cl)c2C)C1
",1.35072,0.861438028145,3.003021473738448
"CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1C
",2.4954400000000003,0.676831837173,3.06845285860186
"CC(=O)N1CCC[C@H]1c1nccnc1NCc1cccnc1
",2.1671,0.9392261449,2.9248773896445783
"O=C(Nc1ccc(CC(=O)N2CCOc3ccccc32)cc1)C1CC1
",3.0032,0.923884827367,1.9820589284843348
"CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1cc(C)oc1C)n2CCOC
",3.47684,0.576781262808,2.5442442310531947
"C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1
",2.8568,0.688519241559,4.094189831572061
"CCn1cc(C[NH+]2CCC(C[NH+]3CCCCC3)CC2)cc1C#N
",0.24338,0.821967336057,5.191337017520333
"Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1
",4.42822,0.459693621409,2.397285254457648
"C[C@@H]1CCN(C(=O)COC/C=C/c2ccccc2)C[C@H]1O
",1.9457,0.847683446207,3.066569203890164
"COCCN(C)C(=O)NCc1nnc2ccccn12
",0.5171,0.870198872745,2.346105353780928
"CCNC(=O)NNC(=O)C[NH+]1CCC[C@@H]1C
",-1.5961,0.466750766495,4.684036296568563
"CC(=O)c1ccccc1OCCC1CCCCC1
",4.2384,0.697132029143,1.8041503372345176
"Cc1ccc2c(c1)CCN2C(=O)c1cccc(CS(C)(=O)=O)c1
",2.7425200000000003,0.8653582368709999,2.0742193402815268
"Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
",4.37182,0.521478803463,2.166827398069067
"CCOC(=O)c1cccc(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)c1
",4.2138,0.766413535496,2.722969691711386
"COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1
",2.5472,0.796910332649,2.4047102541045646
"COC[C@H](C)Nc1nc2ccc(Cl)cn2n1
",1.8295,0.8920390978839999,3.061830007806152
"Cc1ccccc1[C@@H](C)[NH2+][C@H](C)c1cc(F)cc(F)c1
",3.65882,0.853983584369,3.6427206096186633
"Cc1ncoc1C(=O)N1CC(=O)Nc2ccccc21
",1.58192,0.848704550264,2.536615610191184
"COc1cccc(C[C@H](NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)C2CC2)c1
",1.3811,0.706103147031,4.069071004388986
"Cc1cccc(Oc2nc(C(F)(F)F)ccc2C(N)=S)c1
",3.83532,0.847634014718,2.303314875492898
"O=C(CSc1nnc(-c2ccccn2)o1)Nc1nc(-c2ccc(F)cc2)cs1
",4.125,0.457087367898,2.2868443176457784
"O=C(c1ccnc(N2CC[C@@]3(CCCNC3=O)C2)c1)N1CCOCC1
",0.6605,0.8684381423909999,3.5205724465085098
"CC1CCC(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)CC1
",2.8185,0.906448662176,2.794975063341848
"CCOC(=O)C(=O)Oc1c(CC)c(C)nn1-c1nc(C)cc(C)n1
",1.61846,0.625081086537,2.7887475968894275
"CC[C@@H]([NH2+]Cc1cc(C(N)=O)cs1)c1cccs1
",2.1232,0.840105870206,4.074513972024395
"COc1cc2c(cc1OC)CN(C(=O)[C@H](NC(=O)c1c(F)cccc1F)C(C)C)CC2
",3.3213,0.746982263196,2.7329530188656492
"C[C@H](CN(C)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1
",3.1381,0.8405489973270001,3.0827151547634704
"CC(C)CC1(C[NH2+]C[C@H]2COC[C@@H]2N)CCCC1
",1.13,0.75700934449,4.639511823929547
"CC(=O)NCc1ccc(C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)s1
",3.6789,0.8559325384020001,3.3036748965577125
"COc1ccccc1CN(C(=O)N[C@H]1CCN(c2ccccc2)C1=O)C1CC1
",3.1747,0.8265641826989999,2.6807050386589437
"CC(C)c1noc(CCNC(=O)N(C)Cc2cc3ccccc3o2)n1
",3.3233,0.729303232825,2.50212490898271
"COC[C@@H](C)N1CCN(S(=O)(=O)c2cc(C)c(C)s2)CC1
",1.7061400000000002,0.830022522083,2.923511063821163
"CCOC(=O)c1ccoc1CN1C(=O)NC2(CCCC2)C1=O
",1.8209,0.681443793157,2.9810517382798127
"CCCn1c(SCc2ccccc2)nnc1-c1ccncc1
",4.0424,0.621079519126,1.97577400807433
"O=C(COc1ccc(F)cc1)Nc1ncccc1OC(F)F
",2.8396,0.8845259166570001,2.024314672323234
"Cc1ccccc1[C@H]1CN(C(=O)c2ccc(-c3cscn3)cc2)CCO1
",4.33222,0.665557041297,2.7579566494518453
"CC[C@H](C(N)=O)N1CCN(C2=[NH+]CC(C)(C)S2)CC1
",-1.1701,0.722784704665,4.207774203792988
"CCOC(=O)c1cc(C#N)c2ccccn2c1=O
",1.34788,0.7531528272750001,2.2646280413765294
"Cc1cc(NS(=O)(=O)CC2CCC2)ccc1N1CCSCC1
",3.09002,0.883697379023,2.4540769552016464
"Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccccc2)n1
",3.35154,0.547557546128,2.1820309200369383
"O=C[C@H](c1ccccc1)c1ccc(F)cc1
",3.1565,0.707166519423,2.3618288037927737
"O=C(NCCCO[C@H]1CCOC1)N1CC[C@@H]1c1ccc(Cl)cc1
",2.992,0.802921526408,3.0615427961562816
"O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
",4.2354,0.293913460543,2.1994734001153238
"Cc1[nH]c2ccccc2c1CC(=O)N1Cc2cnc(-c3ccccc3)nc2C1
",4.01822,0.572870780825,2.3631197397846133
"C[C@@H]1CCCC[C@]1(C[NH3+])N(C)C[C@@H]1CCC[NH+]1C
",-0.2139,0.739856290926,5.838129278149478
"Cc1ccccc1NC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1
",4.56442,0.507087348335,2.0824964147338942
"CC(C)NC(=O)CNc1nc(Cl)ncc1Cl
",1.7199,0.81782347007,2.3840801390334843
"CCCCS(=O)(=O)c1nnc(NC(C)(C)C)s1
",2.3223,0.895154708707,2.7095096587636327
"Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1Cn1cncn1
",-0.29706,0.815333226688,4.658712883831033
"COc1cc(OC)c(OC)cc1C[NH2+][C@H](C)c1ccc(Br)cc1
",3.2995,0.7867454556319999,3.2591822669701145
"Cc1cccc(O[C@H](C)CNC(=O)C(=O)Nc2ccc3c(c2)CCC3)c1
",3.00592,0.804561666839,2.5861562610067192
"O=C(Cn1c(=O)cnc2ccccc21)c1ccc(Cl)cc1
",2.9328,0.692390737051,1.8801505435090924
"CN1C(=O)C[C@H](NC(=O)c2ccc(C(N)=O)cc2)[C@@H]1c1ccc(Cl)cc1
",2.1407,0.8649860637350001,2.9493089190755004
"COc1ccc(S(=O)(=O)Nc2cccc(CN(C)C(C)=O)c2)cc1C
",2.78272,0.8521760826129999,2.0065912814255107
"C[C@@H](NC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32)c1cccc(S(N)(=O)=O)c1
",3.2591,0.7233122648829999,3.4456479610875546
"O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCc2ccccc2C1
",4.0716,0.586313537281,2.6060324243465818
"C[C@H](C1CC1)N(C(=O)CSc1ccc(Cl)nn1)C1CC1
",3.0116,0.749631486496,3.1352485166604467
"CC(C)(C)c1ncc(NC(=O)Cc2csc(-c3cnccn3)n2)cn1
",2.8688,0.7682489320679999,2.6153337930563807
"COc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1
",4.8304,0.407233331137,1.8798486989176768
"COc1ccccc1NC[C@@H](O)Cn1c2ccccc2c2ccccc21
",4.2761,0.525433988665,2.4033657587635844
"c1ccc(-n2cccn2)c(C[NH2+]Cc2ccnc(OC3CCC3)c2)c1
",2.4622,0.721080996004,3.1950127746381805
"COc1cccc(F)c1[C@H](C)NC(=O)NC(C)C
",2.6029,0.8649376196330001,2.49082907383435
"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)C1CCOCC1
",1.9118,0.630922980568,2.423095664879064
"Cc1nc([N+](=O)[O-])c(N2CCN(Cc3ccc(F)cc3)CC2)n1Cc1ccccc1
",3.60932,0.447961417726,2.319391206262342
"Cc1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1ccncc1
",1.74192,0.872576098828,2.227926991908744
"COc1ccc(F)cc1-c1csc(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)n1
",2.6664,0.496782733564,2.33921109495852
"O=C(COC(=O)c1cc2ccccc2[nH]1)Nc1ccc(N2CCOCC2)cc1
",2.8,0.662082475997,2.065229871116697
"CCOc1ccc(/N=C(\NC)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
",4.0109,0.435762317219,3.0142408979578725
"CCOc1ccc(NC[C@H]2CCC[NH2+]2)cc1
",1.223,0.793827507503,3.6570558015868393
"CCOc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)nc3c1c(=O)[nH]n3C)CC2
",2.7362,0.736600453262,2.6767137020090295
"S[C@H]1N=N[C@H]([C@@H]2C=C(c3ccccc3)N=N2)N1/N=C/c1ccc(Cl)c(Cl)c1
",5.5101,0.502987085999,4.426997784150111
"C=CCNC(=O)CSc1nc(-c2ccc(CC)cc2)n[nH]1
",2.4284,0.608477646191,2.4176120819706317
"CCCNC(=O)[C@H](C)NC(=O)c1cnn(-c2ccccc2)c1C
",1.82522,0.859618528407,2.3960649592778083
"O=C(NCC[NH2+][C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(Cl)cc1
",1.8218,0.804927550221,4.620347388062154
"O=C(NCc1ccc(F)cc1)c1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12
",3.3736,0.407056969316,2.2485765063219656
"CCCc1ccc(C(=O)N2C[C@@H](C[NH+](C)C)[C@@H](CO)C2)cc1
",0.4641,0.8187454381579999,3.7211268094972096
"COc1cc(F)cc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c1
",2.8867,0.911350189271,3.7495376016598088
"CCCC(=O)NCCNc1ccc(-n2ccc(C)n2)nn1
",1.29892,0.758657061333,2.460807466586017
"C[C@@H](NC(=S)NCc1ccccc1)c1ccccc1
",3.4119,0.81575698738,2.037124042415904
"O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1
",4.2236,0.713329446523,2.540235271025253
"O=C(Nc1ccc(F)c(F)c1F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
",5.0775,0.473378739853,3.454335300132893
"Cc1cc2nc(NC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)sc2cc1C
",4.27644,0.662908403355,2.2144319909440497
"C[NH2+][C@H](C(C)C)[C@H]1CCO[C@H](C(C)C)C1
",1.6554,0.762767178216,4.703305799104172
"CC(=O)NCCC[NH+](C)[C@@H](C)CN1CCOCC1
",-1.252,0.591986125864,4.100715624834525
"N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1cccc(Br)c1
",3.5641800000000003,0.660950952918,3.554484282900865
"CCc1[nH]nc(-c2ccc(Cl)cc2)c1NC(=O)c1ccccc1F
",4.6839,0.689994229743,2.0907484148497466
"CN(Cc1nccn1C(F)F)C(=O)CCNC(=O)c1ccco1
",1.6497,0.8458319080239999,2.576122946050756
"COc1ccccc1[C@H](CNc1nn2cc(C)nc2s1)[NH+](C)C
",1.40552,0.7240056199510001,3.8851507728872754
"CC[C@H]1CC[C@@H](C)[NH+]1CC(=O)N1[C@@H](C)CCC[C@H]1C
",1.6217,0.832763911776,5.023592390801278
"Cc1ccc(CNC(=O)c2csc(-c3cccnc3)n2)cc1
",3.44352,0.786036160914,1.9167385014175269
"CCC(=O)N1CCN(c2nnc(SCC(=O)NC)s2)CC1
",0.4348,0.8064006212289999,2.350044924213133
"Cc1cc(NC(=O)NCc2ccc3c(c2)OCCCO3)on1
",2.46602,0.908842524005,2.3204836937252193
"Cc1ccc2nc(NCc3ccccc3Cl)c(-c3noc(C)n3)cc2c1
",5.16714,0.520250865645,2.316711335617507
"Cc1ccc2cccc(OS(=O)(=O)c3ccc(-n4ncc(Cl)c(Cl)c4=O)cc3)c2n1
",4.16362,0.406814856456,2.450241615155773
"COc1cccnc1NC(=O)c1ccc(OCC2CC2)cc1
",3.1313,0.8779212070450001,1.870598082461484
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(C#N)cc1)C2=O
",2.8816,0.8355316129699999,2.0110893419399516
"CCCn1cc(-c2ccncc2)cc1C(=O)NCc1ccc(C)o1
",3.79152,0.727910768169,2.385855546464935
"Cc1cn2c(=O)c(C(=O)N[C@H]3CCCCC[C@@H]3C(N)=O)cnc2s1
",1.22842,0.8232891305009999,3.357219983314833
"Cc1cc(Oc2ccc(CC#N)cc2)c([C@@H](C)[NH3+])cc1F
",3.2954,0.920404025965,3.192070829282564
"CCCCC(=O)[C@H]1CCCc2cccnc21
",3.2608,0.7617600753429999,2.9029515462676923
"NC(=O)[C@H]1CCN(C(=O)C2=NO[C@H](c3ccccc3)C2)c2ccccc21
",2.5098,0.922574430937,3.3022121498447317
"COc1ccc([C@H](CNC(=O)C=C(C)C)N2CCOCC2)cc1
",2.1509,0.8195633030089999,2.6443266308754403
"BrC[C@H](C[C@@H]1COc2ccccc21)c1ccccc1
",4.7314,0.707985760103,3.0780412852242685
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1OCc1ccc(Cl)cc1
",4.4074,0.58677278385,2.98023096716145
"CC(=O)C[C@H]1CCCCCN1C(=O)N1CCCC1
",2.4259,0.7569617195039999,2.662162840802676
"CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)c3ccc(F)cc3Cl)ccc12
",4.8704,0.644449905612,2.2062669759208653
"COc1ccccc1[C@H]1C[C@H]1C(=O)Nc1cc(-c2ccccc2C)nn1C
",4.1463199999999985,0.7141954367199999,2.9360504963449667
"Cc1cccc(CN(C)C(=O)CC2C[NH2+]C2)n1
",-0.06828,0.816602021514,3.2871572528716535
"Cc1c(NC(=O)N[C@H]2CCOC2)cccc1C(=O)[O-]
",0.26892,0.83805172648,3.0005520144438766
"CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)CO2
",1.5373,0.72149870317,3.5799798095888726
"C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
",4.6345,0.656079130998,2.2411409052636793
"CC[C@H]1CCC[C@@](C#N)([C@](C)(O)c2ccccc2Cl)C1
",4.65768,0.8411458262729999,3.9112990001672183
"CNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1c(Cl)cccc1Cl
",2.4902,0.916790765129,3.5621083019263557
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(N2CCCC2)nc1
",3.6677,0.8052533657719999,2.8472739752482124
"Cc1ccc(Cn2nccc2NC(=O)c2cccn2C)cc1
",2.83062,0.798627778952,2.1507013791647798
"O=c1oc2ccccc2n1CN1CCO[C@H](c2ccc(F)c(Cl)c2)C1
",3.418,0.7014200581899999,2.8778773840190777
"CC(=O)NC[C@H](O)Cc1ccccc1
",0.7261,0.7528282483130001,2.1661268518777685
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1
",2.8449,0.8618713577249999,3.2455478478210367
"Cc1nc2ccccc2nc1C[C@H](O)CO
",0.8339200000000001,0.813309292735,2.6477284693446137
"Cc1ccc(-c2nn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c3nc(C)sc23)cc1
",4.73736,0.476926399847,2.3368333733975297
"CCOC(=O)c1cccc(N2CCCN(C(=O)c3ccccc3F)CC2)n1
",2.7499,0.769503266094,2.064677210589272
"Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
",3.44652,0.5494120485339999,1.9156386871142599
"O=C(CCc1cccnc1)NCC[C@H](O)c1ccccc1
",2.2541,0.821318899194,2.3233956194725884
"COCc1ccccc1CNC(=O)c1nc(C2CC2)n2ccccc12
",3.2881,0.739101903717,2.3163608515612584
"COCCC(=O)N1CCC(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.5663,0.846083130452,3.9120951923735774
"O=C([O-])Cn1ccc(C(=O)NCCCN2CCOCC2)n1
",-1.9149,0.625610905202,2.639319005047554
"Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)N3c4ccccc4C[C@@H]3C)cc2n1
",4.04842,0.454590712248,3.265520301647188
"O=C1NCCC[C@H]1Nc1nc2ccc(F)cc2s1
",2.1259,0.877540280061,2.808871455491154
"C[C@H](Cn1cc[nH+]c1)NC(=O)C1CC1
",0.2169,0.7499487522139999,4.178033360753508
"Cc1[nH+]ccn1CCNC(=O)CCCN1C(=O)c2ccccc2C1=O
",0.8032199999999999,0.76841347204,2.9870815720379653
"CCn1cc(Br)c(C(=O)Nc2ccc(Br)cc2F)n1
",3.8194,0.838639114572,2.2139930263647543
"Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)on1
",3.90752,0.884679911115,2.1114260518016934
"COC[C@H](C(C)C)N1C[C@H](C)C(=O)NC1=O
",0.8453,0.7877740753839999,3.6432998829821504
"COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(=S)N2
",2.0276,0.864396686794,3.3010871973368854
"COc1ccc(CN2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)cc1
",1.7236,0.722764096848,2.7273393221619084
"Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c(C)c1C
",1.8144,0.6270431353329999,3.4447341108422167
"CCOc1cc2c(cc1NC(=O)c1scnc1C)O[C@H](C)C2
",3.42592,0.918749922813,2.881886477733905
"C[C@H](Nc1ccccc1OC(F)(F)F)C1CC[NH+](C)CC1
",2.3103,0.8938129144499999,3.9237899274257977
"CCn1cc(C(=O)N(CCc2cccs2)Cc2cccnc2)c(=O)c2ccc(C)nc21
",4.06642,0.425303534532,2.5772551297043846
"Clc1ccc(CN2CCc3cncnc3C2)c2ncccc12
",3.2365,0.717004817107,2.4770793335181183
"CCOC(=O)c1cc(C(=O)NN2Cc3ccccc3C2)cc([N+](=O)[O-])c1
",2.4321,0.501954900571,2.3700556222349984
"CCOc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1
",2.5578,0.7873213162620001,3.6790387418021417
"CCCC(=O)N1CSC[C@H]1C(=O)N[C@@H](CC)c1c(C)nn(C)c1C
",2.3058400000000003,0.85435776897,3.47535667147168
"COc1ccc([C@](C)(O)Cc2nc(C)cs2)cc1
",2.91032,0.914124492643,2.72492957383435
"O=C(C[C@@H](O)c1ccc(Cl)cc1)NC[C@@H]1CC[NH+](C2CC2)C1
",0.9469,0.740527560676,4.358593518876591
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCO[C@H](c2ccccc2)C1
",3.7548,0.479605736633,2.6165860197414648
"O=C1CC[C@@H](COC(=O)c2cnn(Cc3ccccc3Cl)c2)N1
",2.0202,0.8537390605149999,2.8674134732638215
"C[C@@H]1CCCN(C(=O)N(CCC[NH3+])C2CCCCC2)C1
",2.105,0.846664492578,3.3629427529504716
"COCCN(Cc1scnc1C)CC(F)F
",2.16502,0.743730055352,2.785812461362319
"Cc1cc(Cc2ccccc2)cc(C2CCN(C(=O)C[C@H]3C=CCC3)CC2)[nH+]1
",4.4622199999999985,0.6797628078919999,3.6402916662386815
"Cc1ccccc1[C@H]1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2
",2.68792,0.889457226371,2.7868851757676345
"CCC1CCC([C@@](C)(O)c2cc(F)cc(F)c2)CC1
",4.3887,0.82509701575,2.935038404976419
"C[C@@H]1CC(C(=O)N2CCS[C@H]3CCCC[C@@H]32)C[C@@H](C)O1
",3.0766,0.735763261314,4.008775477508516
"O=CN1CCC[C@@H](C(=O)[O-])C1
",-1.3953,0.488716442081,3.92475109952428
"O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC1CCCC1
",3.0143,0.639835143172,2.4198980787152937
"COCCn1c([C@](C)(N)C(F)(F)F)nc2ccccc21
",2.4189,0.939287559946,2.9884060457979764
"COCC[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",1.3312,0.778013526266,2.58547433644784
"COc1ccccc1Nc1nc2ccc(N)cc2[nH]1
",2.8973,0.622895796171,2.039156915552489
"CCc1ccsc1CNC(=O)N1CCN(CC(F)(F)C(F)F)CC1
",3.0381,0.776029755487,2.891409727066941
"CS[C@@H](C)C(=O)N[C@@H](C)c1ccc(OCC(N)=O)cc1
",1.4794,0.806132305911,2.7727349685930207
"COCCn1cc[nH+]c1C1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
",1.8893,0.794267932218,3.5048229292780477
"CNC(=O)c1ccc(C[S@@](=O)Cc2ncc(-c3cccs3)o2)cc1
",3.2116,0.721421572096,3.035801426748842
"CCn1c(C2CCN(C(=O)C[C@H](C)C(C)C)CC2)n[nH]c1=S
",3.34879,0.82944048997,3.0862571973368844
"CC[C@@H](C)c1ccc([C@H](NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)C)cc1
",2.4607,0.629187025463,3.2047677485988526
"c1ccc(OCCCNC2=[NH+]CCCCC2)cc1
",1.0982,0.774354090374,3.0369897849662744
"CC(=O)COC(=O)c1ccc(-n2ccnn2)cc1
",1.0131,0.7619760084839999,2.205771082100512
"C[C@H](c1ccccc1)N1C(=O)/C(=C\c2nc3ccccc3n2C)SC1=S
",4.5357,0.4730631601120001,2.858903038553496
"Fc1ccc(Br)cc1C[NH2+]Cc1ccon1
",1.8398,0.937800049425,3.605379579027262
"CCC1(CC)CCN([C@@H](C[NH3+])c2ccc(C3CC3)cc2)C1
",3.3591,0.838203074217,3.5599399116905115
"O=C1CC[C@@]2(CCCN(C(=O)c3ccccc3)C2)CN1CCc1c[nH]c[nH+]1
",1.9163,0.902139959082,4.21701915333594
"Cc1csc(N2CCCN(C(=O)C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
",2.92142,0.7856326084649999,2.320829700211817
"CCc1cc(=O)[nH]c(NC2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)n1
",2.115,0.846965274675,2.524394787748953
"O=C(Nc1cccc(Cl)c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1
",3.4466,0.774065427259,3.0396804232743286
"Cc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1
",4.47552,0.743877507613,2.863983147613593
"Nc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1
",4.4051,0.1607273654,2.065611395910091
"Cc1ccc(NC(=O)NCCn2c(-c3ccncc3)nc3cccnc32)c(C)c1
",3.93184,0.525863034508,2.277918218224521
"COC(=O)Cn1c(C)nc(Cl)c1Cl
",1.67132,0.7218522788889999,2.531148347293893
"O=C([O-])[C@H]1Cc2cc(O)ccc2C[NH2+]1
",-1.8698,0.58230069366,4.579969455428065
"COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
",3.94512,0.189540328197,2.1473544057220066
"COc1cc(OC)cc(-c2nnc(SC[C@H](O)c3cccc(F)c3)o2)c1
",3.7186,0.612002136256,2.7817331840836435
"COC1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2F)CC1
",1.2927,0.8446932535539999,2.9520766036075816
"O=C(c1ccc(=O)[nH]c1)N1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1
",2.2099,0.774016045898,3.1182402753725866
"COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2OC)cc1
",4.2152,0.5052354769290001,2.806863592585892
"CCCCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
",3.9696,0.590371963044,2.1149466973552453
"COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccccc2C)c1C
",4.96456,0.5450149373100001,1.983466618465716
"CC(C)n1nc(C(=O)NC[C@H](C)CN2CCOCC2)c2ccccc2c1=O
",1.6755,0.8416402343080001,2.7847622311379467
"CC(C)(C)NC(=O)Nc1[nH]ncc1C#N
",1.20138,0.653343187032,2.8540896572654564
"CC1CCC([NH2+]CC2CCN(c3cc[nH+]cc3)CC2)CC1
",1.8592,0.907638379392,4.282283074526462
"Cc1cc(CSCc2coc(-c3cccc(F)c3)n2)no1
",4.21052,0.67837015559,2.4997404678470505
"C#CCC[NH+]1CCC(NC(=O)Nc2ccc(C(N)=O)c(Cl)c2)CC1
",0.631,0.598241804897,3.5651081197190653
"Cc1cc(-c2cnc(N3CCCCC3)nc2C2CCN(C(=O)c3cscn3)CC2)on1
",3.90662,0.589979020732,2.8494798659016363
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1C[C@H](C)S[C@H](C)C1
",1.25042,0.653058515757,4.4429841144100894
"O=C1C([O-])=C([N+](=O)[O-])/C(=N\c2ccccc2)N1c1ccccc1
",1.612,0.640486651281,2.8804983528554904
"C[C@H]1CCC[NH+](C(C)(C)CNC(=O)/C=C/c2ccc3c(c2)OCO3)C1
",1.6381,0.804711067635,4.200338303924994
"CC(C)(CNC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccccc1
",1.8711,0.8964154766179999,2.5641951544617267
"CN1C(=O)NC2(CC[NH+](CC(=O)NCC3CCC3)CC2)C1=O
",-1.4982,0.58562065556,4.268284435672319
"Cc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)NC(=O)c2cccs2)c1
",2.50104,0.486313955252,2.629813169972256
"Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(=O)[O-])C2)cc1Cl
",-0.36828,0.826016601471,4.374018938638174
"C[C@@H]1CCCN(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)C1
",2.8226,0.919533043414,3.51656290787641
"COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCC[NH+](C)C)cc1
",2.33494,0.684584588947,3.0793466654383703
"O=C(CS(=O)(=O)c1ccccn1)N1CCC(c2ccccc2)=N1
",1.4919,0.859363740487,2.474625786959848
"CCOC(=O)[C@@H](N)[C@H]1CCO[C@]2(CCSC2)C1
",1.1791,0.780741745442,4.643689256137094
"Cn1cc(C(=O)/C=C/c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)cn1
",4.1882,0.413329687648,3.1222404724709314
"Oc1cc2ccccc2cc1/C=N/Nc1nc2ccccc2s1
",4.6011,0.4094642035230001,2.2070259720688554
"CC(C)n1ncc2cc(CN3CC[NH+](C)CC3(C)C)c(Cl)nc21
",1.7745,0.8745731848270001,4.2690911955415425
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ncccc1C(F)(F)F
",2.562,0.863229728178,3.1140329388494097
"O=C(C[NH+]1CCN(c2nccs2)CC1)Nc1cc(Cl)ccc1Cl
",1.7935,0.8668106172310001,3.4414313813654416
"Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1N
",2.33792,0.6636995702,2.118992438748082
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H](n2cccn2)C1
",-0.9298,0.77097758015,4.927068126837011
"Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H](C)Nc2ncnc3sc(C)c(C)c23)CC1
",2.24648,0.5939564269150001,3.155854148979631
"CSc1ccc([C@@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1
",3.239,0.573607207759,3.1182850386589447
"CC[n+]1c(/C=C2\C=Cc3ccc(C)cc3N2C)sc2ccccc21
",5.02122,0.572539455269,2.995688322384668
"Cc1n[nH+]c(N[C@H](C)CCCCl)c2ccccc12
",3.17672,0.830678984285,3.8652822978162495
"Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3cccc(F)c3)C2)cc1[N+](=O)[O-]
",2.80452,0.5971412494430001,2.724907560383018
"CCn1cc(C[NH+]2CCC[C@H]2c2c(C)nn(CC(C)C)c2Cl)cn1
",2.63732,0.866669233936,4.5924271015697125
"O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCCCC1
",0.87,0.7970388864869999,2.5726207770369225
"Cc1cc(C(=O)OCc2ccc(-n3cccn3)cc2)ncn1
",2.32772,0.6915377580580001,2.2347305687252192
"COc1csc(C(=O)N[C@H](C)c2nc(-c3ccncc3)cs2)c1
",3.7662,0.741913740272,2.9348442424945915
"CCc1cc(C[C@H](O)[C@@H]2CN(CC)CCO2)n(CC)n1
",1.0895,0.859093918307,3.5625424777505303
"COc1ccccc1[C@@H]1N=[NH+]C(=S)N1/N=C/c1ccccc1C(F)(F)F
",2.88,0.6514462938600001,3.714609904956255
"CC(C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",0.3764,0.7631949456649999,3.1151499292535085
"C[C@@H](Sc1ccccn1)C(=O)Nc1ccc(-c2cc[nH]n2)cc1
",3.591,0.686146506998,2.8790501917691973
"[S-]c1cc(-c2ccccn2)nc(-c2ccccc2)n1
",3.1114,0.519610641555,2.550980262205835
"CCC1(C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)CCCC1
",4.2292,0.498052010909,2.6301432292978806
"Cc1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2cccs2)cc1C
",4.52664,0.71974877187,2.8815581532498467
"COc1ccc(CC(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
",4.10294,0.755499905527,1.9612138558140693
"COc1ccc(CNC(=O)[C@H](C#N)C(=O)CC2CCCC2)cc1
",2.60058,0.7824274253419999,2.694952429692009
"COCc1ccc(C(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)o1
",1.9567,0.887865459827,2.414472664129878
"Cc1cccc(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.45552,0.94225318068,2.8919785789439825
"COC(=O)c1sc(NC(=O)C[C@H]2CCS(=O)(=O)C2)c(C(=O)OC)c1C
",1.39302,0.7646020900980001,2.905030082067297
"CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1
",2.2623,0.307416880812,3.4403143681887034
"COCCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cc(Cl)cc(Cl)c1O)N2
",5.2918,0.401170490097,3.562416283174194
"O=S(=O)([N-]c1ccc2c(c1)OCO2)c1cnn(-c2ccccc2F)c1
",3.1342,0.7040283888140001,3.213066620792027
"C[C@@H]1CCSC[C@H](C2(C)CC2)[NH2+]1
",1.2439,0.659465656178,5.153843718292405
"C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)cc1
",2.3806,0.631530406404,2.7208327784703084
"Cc1cc(F)ccc1CCNC(=O)c1ccc(Br)cc1O
",3.57472,0.8622725651469999,1.9693518432438408
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1
",4.9179,0.658726298304,2.4502598019881496
"CC(C)[NH+](CC(=O)Nc1cccc(C(=O)NC2CC2)c1)C1CCCC1
",1.7532,0.7109357616859999,3.4933954059971004
"CC(=O)Nc1ccc(F)c(NCC(=O)N(Cc2ccccc2)C(C)C)c1
",3.6332,0.774672359062,2.0433141048482764
"O=C(/C=C/c1cc(Cl)cc(Cl)c1)NC[C@H](O)c1ccncc1
",3.2514,0.810253824748,2.751500373515544
"O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)NCCCN1CCOCC1
",0.6268,0.639270138779,2.5609408779959963
"Cc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2c2ccco2)o1
",4.01552,0.660983977971,2.503536760033974
"C[C@@H]1CN(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c2ccccc21
",1.7985,0.910359280439,4.06997204282236
"NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2sccc21
",0.9527,0.766978705341,2.1913923173525323
"C[C@@H](C[C@H]1CCC[NH2+]1)[NH2+]CCC(=O)N1CCCC1
",-0.9333,0.663829343635,5.116850772763518
"O=C(Nc1ccnc2cc(Cl)ccc12)c1cccc(Cl)c1
",4.7939,0.705438425057,1.7666651588937086
"CN(CCc1ccccc1)C(=O)[C@H]1CCCN(C2CC[NH+](C)CC2)C1
",1.0766,0.877194096279,3.6011619994036934
"CC(C)(C)c1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1
",2.4202,0.8795009110750001,2.7847401993873455
"Cc1ccccc1COC1CCN(C(=O)N[C@@H]2CCC[C@H](C(N)=O)C2)CC1
",2.72972,0.828029205904,3.0369889578834286
"COc1cc(CNC(=O)C2CN(C(=O)c3cnccn3)C2)cc(OC)c1OC
",0.8908,0.765260958066,2.2762838760236086
"O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NC1CCCCC1
",2.2178,0.863952878556,3.112548010368508
"COc1ccccc1-c1nccnc1C[C@H]1CCC[NH2+]CC1
",2.0582,0.944002950373,3.719487256508482
"CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
",2.6177,0.748558422852,2.0905295167196294
"Cc1ccc(Sc2ccc(N)c(OC(C)C)n2)cc1C
",4.2190400000000015,0.878314091446,2.3758083828040237
"CC(C)Cn1ccnc(NCC[S@](C)=O)c1=O
",0.6897,0.828464577481,3.2983562748334934
"COc1ccc2nc(N3CC(C(=O)Nc4cccc(C(F)(F)F)c4)C3)sc2c1
",4.3986,0.6670229023650001,2.228054881940769
"COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)[C@@H]1CCCO1)C2
",2.8879,0.641792419158,3.1907364240097884
"COc1c[nH]c(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)cc1=O
",1.7363,0.936300432505,2.835087911108472
"CC1(C)Cc2c(sc(NC(=O)CC(=O)NCc3ccccc3)c2C#N)CO1
",3.11608,0.7662423971150001,2.5109840590040133
"CC[C@H](C)NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
",1.6922,0.834128037448,2.8358777786806773
"CC[C@H](OC1CCCC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",1.3697,0.7775805535420001,3.428714455772509
"COC(=O)C1(NC(=O)[C@H](C)Sc2ccccc2)CCCCC1
",3.1593,0.659091748544,2.6675524826966868
"C[C@H]1COC[C@@H](C)N1C(=O)c1ccc(N2CCCC2)nc1
",1.9312,0.839239844212,3.1027999731209333
"O=C(c1ccc[nH]c1=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
",2.1798,0.759954910544,2.3663404206377496
"Cc1nn(C)c2ncc(NC(=O)CCOC3CCOCC3)cc12
",1.80092,0.915698427383,2.481559353393415
"[NH3+]C1CCN(C(=O)[C@@H]2CCC[NH+](C3CCN(Cc4ccncc4)CC3)C2)CC1
",-0.4262,0.764889706638,4.537532283842984
"COCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1ccc(OC)cc1
",3.9303,0.66090876038,2.684876192505099
"NC(=O)[C@H]1CCCCN1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
",1.8657,0.759152012069,2.5546081155820204
"CC(C)[NH+](CCNC(=O)C(=O)Nc1ccccc1Br)C(C)C
",1.2055,0.666600909673,3.1613236179429505
"COc1cc(OC)cc(C(=O)N/N=C(\C)c2ccc(N3CCCCC3)cc2)c1
",3.8481,0.590561485825,2.0822621600472786
"COc1ccc(-c2nc(CNC(=O)c3ccc(F)c(F)c3)no2)cc1
",2.9534,0.7620263783310001,2.013893923067217
"COCCn1cc[nH+]c1[C@H]1CCCN(c2cccc(C#N)n2)C1
",1.59928,0.848167386591,3.953433199805936
"CC(C)[C@H](CCO)NC(=O)N[C@@H]1CCOc2c(Cl)cccc21
",2.8698,0.772918516293,3.2960476165590014
"CCN[C@@]1(C(N)=O)CCC[C@@H]([NH+](C)C[C@@H]2CCCCO2)C1
",-0.1536,0.658866272398,4.837502479108638
"CCN(CC)c1ccc(NC(=O)c2nn(C)c(C)c2Br)cc1
",3.58952,0.8592493452619999,2.2169702802636806
"Nc1ccc(OC[C@H]2CSc3ccccc32)c(Cl)c1
",4.1905,0.82743940725,2.8562171892690515
"CC[C@H]1CS(=O)(=O)C[C@H](c2ccc(C)c(F)c2)N1
",1.97182,0.899119806649,3.4408684034844446
"O=C(Cc1cccc2cccnc12)Nc1ccccc1-c1ccccc1
",5.083,0.540792509058,1.813658460492633
"Cc1nc([C@H](Cc2ccsc2)NC(=O)C[C@@H]2C(=O)NCC[NH+]2C)sc1C
",0.62464,0.6861234178769999,4.64635533625496
"CCc1ccc(C[C@@](C)(O)c2cc(F)cc(F)c2)cc1
",3.9774,0.864163189369,2.5739757893877204
"CC(C)C[C@H]1CCCCCN1C(=O)Nc1cc(S(C)(=O)=O)ccc1F
",4.0518,0.783538389148,2.7007873387702084
"Cc1cc(F)cc(N[C@@H](C(N)=O)C2CCC(C)CC2)c1
",3.22622,0.874294075499,2.8541866984786295
"C[NH2+][C@H](C)c1cc(F)c(C)cc1OC
",1.3969200000000002,0.788348127141,3.6551304341582753
"CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](C)O[C@@H](C)C1
",2.5732,0.885922563034,3.0009617258414467
"Cc1ccsc1CNC(=O)N(Cc1cccs1)C[C@@H]1CCCO1
",4.00882,0.824790874505,2.9422754500929624
"Nc1ccc(Cl)c(NC(=O)CO)c1
",0.853,0.6297188438600001,1.919974695063772
"C[C@H](NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2F)CC1)c1ccccc1
",1.7965,0.863254337439,3.707370145686728
"CC[NH2+]CC(C)(C)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
",3.0733,0.746650073812,4.542775447354185
"C[NH2+]Cc1ncoc1-c1ccc(Br)cc1F
",1.9364,0.941985026574,3.6033300138098703
"CC1(C)[C@@H]2CC[C@@]1(CS)[C@H](O)C2
",2.1034,0.603351580573,4.957014152089164
"Cc1cccc(OC[C@H](O)C[NH+]2CCC(CO)CC2)c1
",0.02192,0.708100265149,3.959745991816869
"CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC
",2.129,0.503405374805,2.8754617920691388
"CC1=C(C(=O)COC(=O)c2[nH]nc3ccccc23)C[C@@H](C)N1c1ccc2c(c1)OCO2
",3.5903,0.616082645395,3.3970869819547724
"COc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1OC
",2.28058,0.8731328199330001,3.1474442094725568
"C[C@H](CNC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)c1nc2ccccc2n1C(F)F
",5.2823,0.3617911237780001,3.1755217795578865
"Cc1cc(-c2cc(F)cc(F)c2)nc(N)n1
",2.31242,0.8046480226839999,2.1622037201035766
"CCCOc1cccc(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1
",4.0974,0.626817074072,2.7717662830388754
"CCc1nn(C)cc1CNC(=O)[C@@H](C)OCC(F)(F)F
",1.5661,0.873729966153,3.1474510869203765
"CC(=O)c1ccc2cc(OCC(=O)N[C@@H](C)C3CC3)ccc2c1
",3.3359,0.8173142606559999,2.4377483727393456
"C[C@@H](C#N)Oc1ccc(CN2CCn3c(nnc3-c3ccccc3)C2)cc1
",3.25178,0.688155689645,2.7779608730689684
"CCCN(C(=O)C([NH3+])(CC)CC)C(C)C
",1.4341,0.72304803543,3.4469752240670744
"CC(C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2Cl)CC1
",3.1955,0.8152588475489999,3.5173950246602135
"CCOc1ccc(NC(=S)N2CCS[C@H]2c2c(F)cc(F)cc2F)cc1
",4.947,0.703958265388,2.9704132769267506
"CN(CC(N)=O)c1ccc(S(N)(=O)=O)cc1C(=O)[O-]
",-2.381,0.653724446598,2.8237911727238885
"CCc1ccc([C@@H]2C(C(=O)c3ccncc3)=C([O-])C(=O)N2CC[NH+](C)C)cc1
",0.1691,0.713761902412,3.844776887771372
"CC[NH+]1CCCN(Cc2cc3cc(-c4ccccc4OC)ccc3o2)CC1
",3.2189,0.7414036554100001,3.5862397435655597
"Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)NC2CCCCC2)c1
",2.49392,0.7627399306020001,2.7172435344601165
"COc1ccccc1NC(=O)[C@H]1C[C@@H](C(C)C)OC1=O
",2.2214,0.678533105453,3.035254595632649
"COC(=O)CC1CCN(C(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)CC1
",4.40292,0.532591284917,2.4630325116267042
"CC1CC[NH+]([C@@H](CNC(=O)N2CC[C@@H](C)[C@H](O)C2)c2ccccc2)CC1
",1.4548,0.7689543094939999,4.399731473298219
"c1cnc2scc(N3CCCC3)c2c1
",2.8965,0.7039217350820001,2.1971608054723597
"CS(=O)(=O)[N-]c1cc(C(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)ccc1F
",4.0852,0.826523233748,3.9507201687777975
"CC[C@@H](C)NC(=O)N(C)CCCc1ccccc1
",3.0591,0.814571022661,2.2780034199881958
"COc1coc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1=O
",2.6196,0.7633759848880001,2.97926631086389
"Cc1nc(CCC[NH+]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1
",1.60482,0.8858477699580001,4.443835723436192
"CC(C)(C)OC(=O)Cc1ccc([N+](=O)[O-])cn1
",1.874,0.458687404065,2.2122665818405576
"O=C(COc1ccccc1F)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1
",2.8175,0.6890623585,2.657883053389357
"O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NNC(=O)c1ccccc1
",3.6267,0.3391434479,2.0334207994678977
"CCOc1ccccc1C(=O)Nc1ccc(Br)cc1F
",4.2392,0.869171339085,1.6549012349518757
"Cc1cccn2cc(CSc3nnc(COc4ccc(F)cc4)n3N)nc12
",2.9584200000000003,0.402629004315,2.482115902666424
"O=C([C@H]1C=C(c2ccccc2)N=N1)N1CCN(CCOc2ccc(Cl)cc2)CC1
",3.7385,0.7075325253270001,3.0082364087301765
"Cc1ccccc1N1C[C@H](C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)CC1=O
",3.5982199999999995,0.836714808038,2.9556425682447447
"COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1
",3.3675,0.656371593119,3.245641128381811
"O=Cc1cc(OCc2ccccc2)ccc1Br
",3.8406,0.774831699432,1.7754694075862396
"O=C(NC[C@H](O)c1cccs1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
",1.7618,0.687569648872,3.0655173463512524
"CCCOC[C@@]1(O)CC[NH+](C)C1
",-0.9375,0.566114076796,5.184477284725972
"O[C@H]1Cc2ccccc2[C@H]1[NH2+]Cc1cccc2[nH]ccc12
",1.8896,0.6777630011910001,3.8409350847834642
"C/C(=N\NC(N)=O)[C@@]1(C)C[C@]2(CC(C)(C)OC2=O)C(=O)O1
",0.4481,0.33856464220399995,4.621191225858473
"C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1cccc(O)c1
",1.8527,0.8013027392479999,4.32120745327409
"CC[NH+](Cc1ccccn1)[C@@H]1C[C@H](C(C)C)CC[C@@H]1O
",1.672,0.8660416043510001,4.606842394801749
"N#C[C@@H](c1ccccc1)[C@H]1CCCN1Cc1c[nH]nc1-c1ccc(F)cc1
",4.48758,0.69764651358,3.5535419542541464
"Cc1cc(C)nc(Sc2ccc(NC(=O)CN3CCCCCCC3=O)cc2)n1
",3.97584,0.7445756621100001,2.281063506201125
"N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F
",2.2417700000000003,0.8313875337000001,3.60056032579908
"Cc1ccc(S(=O)(=O)NCC2CCCCC2)cc1N
",2.43582,0.832940051186,2.0218068535390312
"CCSc1nnc([C@@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)n1C
",4.0851,0.642961677552,2.4601356788861377
"COC(=O)[C@@](C)(c1ccc(F)c(Br)c1)N(C)C
",2.5380000000000003,0.802420590917,3.062246925487188
"CCCN(CCC)C(=O)c1cc(-c2ccccn2)nc2ccccc12
",4.559,0.634944253401,2.0846281592535654
"CCCS(=O)(=O)c1ccc(N(C)C2CCC([NH3+])CC2)cc1
",1.8596,0.908318774798,2.9725582092915843
"COc1ccc(C)cc1-n1ccc(C(=O)N2CC[C@@H](C)C[C@@H]2C)n1
",3.44992,0.848930447858,3.050153622809665
"O=c1ccoc2c(Cl)cc(Cl)cc12
",3.0998,0.666764072543,2.3446282115472883
"COc1cc(-c2cnc(N3CCC[C@@H](O)C3)nc2-c2cccs2)nc(OC)n1
",2.6404,0.697456106832,3.2115926668640733
"CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1c1cc(C)cc(F)c1
",2.25032,0.8398626610969999,3.2128518298848583
"COc1ccc(N2CCN(C(=O)[C@H]3C=C(c4ccc(C)cc4)N=C3C)CC2)cc1
",3.78402,0.7754053539300001,2.8994556662125963
"CCOCCN(C)C(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1
",2.2621,0.77845710032,2.614777277624308
"COc1ccc(-c2cc(N(C)C(=O)C3[C@H]4CCCC[C@@H]34)n[nH]2)cc1
",3.4843,0.915323527778,3.5579352668989683
"O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@H]1CCCNC1=O
",2.4008,0.890238713046,2.7336050816554303
"O=C(CSc1cccc(F)c1)N1CCC2(CC1)OCCO2
",2.2833,0.804465331603,2.8354218489807845
"N#C[C@H](NC(=O)c1n[nH]c2ccccc12)c1cccc(Cl)c1Cl
",3.86438,0.7319397015469999,2.846084264011536
"COCCn1c(SCc2ncc(C(C)(C)C)o2)nc2ccccc21
",4.2605,0.599486790214,2.4448963786506517
"CCc1ncc(C(=O)NCCC(=O)N2CCN(C(=O)c3cnc(CC)s3)CC2)s1
",1.8289,0.720737156092,2.6605204562304188
"Cc1ccc(S(=O)(=O)/N=C(\[O-])COCC2CC2)c(Br)c1
",1.63162,0.574836417959,3.0833465646222065
"Cc1ccc(NNC(=O)c2c[nH]c3cccc(F)c23)cc1Cl
",4.02572,0.6159358394600001,2.2703920916780724
"CC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
",3.6736,0.649882561486,2.4540812843441038
"CN(C1CC1)S(=O)(=O)c1ccccc1N
",1.0517,0.79419556793,2.0443804264962235
"CCC[NH2+][C@@H](C1CCCCC1)[C@H]1CSCCS1
",2.7573,0.825359487033,4.723865549913935
"C[C@H](O)[C@@H]1CCC[NH+](CC(=O)Nc2ccccc2-c2ccccc2)C1
",1.9678,0.7842964557459999,3.9439266087845914
"CC(C)N(C)C(=O)NCC1(c2ccccc2F)CC1
",2.9071,0.883216455889,2.4064154593616216
"O=S(=O)(NCCNc1ncccn1)c1ccc(Cl)s1
",1.5819,0.797124913857,2.3521361230116966
"Cc1cccc(N2CC[NH+]([C@@H](C)C(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)c1C
",2.4630400000000003,0.687263322174,3.734933135800926
"CC(C)(C)OC(=O)Nc1ccc2ccccc2c1
",4.1868,0.783234997539,1.6245895798380694
"CC(=O)Nc1cccc(NC(=O)c2ccncc2Cl)c1C
",3.25412,0.899158652094,1.9238934878061755
"CC[C@H]1C(=O)NCCN1C(=O)c1cc(-c2ccnn2C)nc2ccccc12
",1.9859,0.775733793308,2.9682054563338016
"Cc1c(C[NH2+]C[C@@H](CC(C)C)N2CCOCC2)cnn1C
",0.53882,0.814164839355,3.887272375836535
"CN(C(=O)/C=C/c1ccnc(Cl)c1)c1cccc2ncccc12
",3.9594,0.5225774293500001,2.4733523603864214
"CC(C)(O)CC[NH+](Cc1cccc(N)c1)C1CC1
",0.9771,0.667706182566,4.177521322656957
"Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)n1
",3.50502,0.907541148962,2.5830246367663303
"COC[C@@H](NC(=O)c1cc(F)cc(F)c1)c1ccc(F)c(F)c1
",3.3605,0.839238269792,2.5847747120250606
"CS(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl
",2.0546,0.822337110358,2.7148867999371493
"O=C(c1ccc(Cl)cc1)N1CCC([NH2+][C@H]2CCC[C@@H](C3CC3)C2)CC1
",3.4768,0.856210251478,3.7779325888654065
"Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1-c1ccc2c(c1)OCO2
",4.60164,0.380545504498,2.605124332973027
"C[C@@H](OC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccccn1
",4.2518,0.5914918229680001,2.88451280986327
"COc1ccc(C)cc1[C@@H](C)[NH2+]CC[C@H](C)[S@](C)=O
",1.78512,0.8352232467090001,4.438777257308937
"CSc1ccc(CN(C)C(=O)c2ccc(NC(=O)C3CC3)s2)cc1
",4.0907,0.760029427333,2.305521437744323
"Cc1cc(F)cc(S(=O)(=O)NCC(C)(C)NC(=O)OC(C)(C)C)c1
",2.71572,0.8414851952869999,2.497509727066941
"CCC[NH2+][C@H](Cc1ccc(C)cn1)c1cc(Cl)ccc1Cl
",3.95402,0.827070134941,3.650036130725713
"Cc1cc(CC(=O)NCCOc2c(C)cccc2C)no1
",2.33756,0.829592217112,2.1331015083070053
"Cc1ccc(CNC(=O)Nc2ccc(-n3ccc(C(N)=O)n3)cc2)cc1
",2.60132,0.657753023246,2.006969406303577
"COC(=O)Cc1cccc(NC(=O)NNc2ncccc2Cl)c1
",2.5991,0.575536426151,2.170552790725313
"COC[C@H]1CCCN(C(=O)c2ccc(NC3CCC3)nc2)C1
",2.5446,0.906341255138,2.6536374171171038
"Cc1n[nH]c(C)c1NC(=O)CN(C)[C@@H](C)c1ccncc1
",2.05304,0.886443353112,2.858664993738796
"CC(C)=C[C@H]1[C@@H](C(=O)O[C@@H](C)c2nccs2)C1(C)C
",3.9857,0.596186381814,3.8314116464492063
"Cc1ccc(-c2nc(NC=C3C(=O)NC(=O)NC3=O)sc2-c2ccc(C)cc2)cc1
",3.75574,0.429605728828,2.531992041787964
"CCC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2
",3.8212,0.78961932111,2.819318878911228
"CCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCC(N2CCO[C@H](C)C2)CC1
",1.1803,0.792660246534,4.021705841000312
"CCOC(=O)C(=O)c1csc(NC(=O)c2ccc(C)cc2)n1
",2.44962,0.519562247475,2.064062323138838
"Cc1ccc([C@@H](NC(=O)COc2ccc(C(N)=O)cc2)C2CC2)cc1
",2.74022,0.810086377712,2.369653427975124
"CC(C)c1ocnc1C(=O)N1C[C@@H](CCN2CCCC2=O)c2ccccc21
",3.5545,0.791042846039,3.31064961217796
"CC(C)(C)C(=O)C[NH+]1CCCC[C@H]1C(=O)[O-]
",-1.2111,0.6937568243440001,5.172446036828303
"COC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1cccc(OC)c1OC
",2.3795,0.8290120117249999,2.825844578589214
"Cc1ccc2cc3c(nc2c1)N(C(=O)C(C)(C)C)CC3
",3.47842,0.716535731836,2.3862383128739553
"Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2sccc2c1=O
",2.4315,0.474042826157,2.2087648096199293
"C[C@H]1CCN1c1cc(C(=O)[O-])ccc1Cl
",1.3021,0.7694087990649999,3.239970898916521
"COC(=O)c1ccccc1OC(=O)c1ccc(OC)c(Br)c1
",3.4635,0.6002780464140001,1.8028534959005
"O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(c2ccccc2O)=NO1
",3.1773,0.9001493690989999,2.579844010523697
"CC(C)C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O
",2.5566,0.843704371019,2.401647864464
"Cc1cc(=O)n2nc(NCC3(N4CCOCC4)CCCCC3)sc2n1
",1.90642,0.900049055125,2.8963749453441867
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCCNC(=O)c1ccc(F)cc1)C2
",2.29224,0.809478788431,2.5786221283492985
"CCOC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
",-0.2407,0.585051541659,2.460232776523512
"Cc1nsc(N2CCN(CCC(=O)Nc3cc(C)on3)CC2)n1
",1.29374,0.890140658307,2.5097173953514567
"Cc1ccc(-c2nc([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1
",3.92174,0.6445289799989999,2.606586577120483
"C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccncc1
",3.4646,0.8753824646789999,2.6802530978696795
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C)nc2ccccc12
",2.82502,0.6494951403,2.1213365707352634
"O=C(OCC(=O)c1cc(F)ccc1F)c1ccc(N2CCCCCC2)nc1
",3.7799,0.571261708151,2.118939748051808
"CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)[NH+](C)C)ccc21
",0.3906,0.617164124817,3.577091914381896
"Clc1ccc2nc(Cl)nc(NC3CC[NH2+]CC3)c2c1
",2.0743,0.8382629712019999,3.406019013454588
"CCOc1ccc([C@H](O)C[C@H]2CCCCC[NH2+]2)cc1
",2.0148,0.858624814585,3.84408536614335
"Cc1ccc([N-]S(=O)(=O)c2cn[nH]c2C(C)(C)C)cc1[N+](=O)[O-]
",3.3179199999999995,0.665369881227,3.617991475369799
"CCC(CC)(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)[O-]
",1.2774,0.811624181973,3.3625170261606687
"O=C(c1cccc(-n2cnnn2)c1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",-0.1985,0.849941478514,4.62554650205562
"CC(C)(O)CCNc1ccc(Br)cc1
",3.022,0.8601563087749999,2.0341093306314093
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc(F)c1
",4.9832,0.618159025215,1.946557140191309
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)c1cscn1
",2.777,0.93589646404,3.8717554667179437
"CCCn1cc(NC(=O)[C@H](C(C)C)N2C[C@@H](C)O[C@H](C)C2)ccc1=O
",2.3306,0.857164606286,3.4668286449836856
"O=C(NCc1ccccc1-n1ccnc1)Nc1ccc(F)cc1Br
",4.0956,0.6797868966249999,2.183956549809416
"Cc1cnc([C@H](C)NC(=O)C(=O)Nc2cccc(N3CCCCC3)c2)s1
",3.25772,0.794926749878,2.793833599884058
"COc1cc[nH+]c(NCc2cc([N+](=O)[O-])ccc2O)c1
",1.7352,0.644648444639,3.2975149712156133
"Cc1ncc([C@H](C)N[C@@H]2CCCN(CC(F)(F)F)C2=O)c(C)n1
",2.29734,0.921796021977,3.464937688938032
"Cc1cccc(OC(=O)CCNC(=O)OC(C)(C)C)c1C
",3.12364,0.675019378829,2.0072282358167843
"CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)ccc1OC
",4.3277,0.706684884188,2.2305922753264458
"C[C@H](Cc1cc(C(=O)N2CCOc3ccccc32)on1)c1ccccc1
",4.06,0.687226528689,2.7982143417595378
"O=C(Nc1ccc(F)cc1)C1CC[NH+](Cc2ccc3ccccc3n2)CC1
",2.8075,0.743048030652,3.0192104798516537
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N[C@@H]1CC[NH+](C)C1
",-2.6386,0.486072197172,6.3084124654669775
"CCC[C@](C)(CO)NC(=O)Nc1cc(-c2ccccc2)nn1C(C)C
",3.8036,0.6927764599959999,3.0074499592699144
"CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)[C@@H]2C[C@@H]2C)cc1
",2.824,0.8816996256799999,2.8559313495605263
"CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@@H]1CCO[C@@H]1C
",1.2276,0.858322679987,3.9243206965000494
"FC(F)(F)Oc1ccc(C[NH2+]CCn2cccn2)cc1
",1.5453,0.826346356502,3.2132777387112768
"O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(SC(F)F)cc1
",2.6601,0.762412807315,2.9874140572645165
"COC(=O)c1c(C)n(C)c2ccc(OC(=O)/C=C/c3ccncc3)cc12
",3.28712,0.403186941797,2.3994929246586025
"C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1COc2ccccc2C1
",3.4748,0.8824715887469999,2.8350321332674118
"CC(C)Oc1ccc(CCNC(=O)N[C@@H](C)CO)cc1
",1.6963,0.7173323150640001,2.374253831345761
"COCc1nnc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)s1
",2.469,0.677844438638,2.3995851817713536
"CC(C)C[C@H](C[NH3+])C(=O)Nc1cccc(-n2ccnc2)c1
",1.715,0.8551592020029999,3.219446560973431
"O=c1c2ccccc2nc2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)n12
",4.4849,0.244419726582,2.2769307966639207
"CCNC(=O)c1cccc(NC(=O)N2CC[NH+](CC3CCCCC3)CC2)c1
",1.749,0.7417194598019999,3.1470845417196784
"CC(=O)c1cc(CC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)cs1
",4.5438,0.4757966051250001,3.0703824086973377
"CC(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2C)cc1
",3.9255,0.583557096219,2.422183118932784
"C[C@H](C(=O)OC(C)(C)C)N(C)Cc1cccnc1
",2.2436,0.770433589654,2.603066573834351
"Cc1ccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c(C)c1
",4.36824,0.710224361169,2.0571868735655503
"CCn1cc(-c2nc3ccc(C)cc3c(C(=O)N3CCCC[C@@H]3C)c2C)cn1
",4.74964,0.633453616117,2.928515678873161
"CCOC(=O)[C@H](C)NC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-0.8921,0.7008135189390001,3.876717239209388
"CC[C@H]([NH2+]C1CCN([C@H](C)c2ccncc2)CC1)c1cccc(Cl)c1
",3.9751,0.817455899646,3.892996050403867
"C#CCN(CC#C)C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1
",0.3407,0.810625438567,3.392822588196092
"Cc1nnc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2c(F)cccc2Cl)o1
",1.51962,0.7847471871699999,3.1429348759370512
"CN(C(=O)c1cnc(Cc2ccccc2)s1)c1ccccc1F
",4.1496,0.693645221446,2.2134810317150926
"COc1ccccc1OC1=CC(=O)OC1=O
",1.0413,0.569949589891,2.4394961676560243
"Cc1cccc(C(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)c1
",1.03302,0.882003554787,2.653016696050757
"Cc1noc(C)c1[C@@H](C)NC(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",3.14684,0.784265654419,3.8392527233855938
"C[C@H](OC(=O)c1csc(-c2cnccn2)n1)c1cnc2ccccc2c1
",4.0663,0.49067346718,2.935373248642128
"CSc1ccc(NC(=O)[C@H](NC(=O)NCc2ccccc2)C(C)C)cc1
",3.871,0.626374979842,2.3223336141238
"CC[C@H](C)C(=O)Nc1cc2ccccc2cc1NC(=O)[C@@H](C)CC
",4.809,0.765015515828,2.767010485350111
"CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)N2CCC[C@H](O)C2)c1
",2.3375,0.7742955617180001,2.7871841624193103
"CC[C@H](Oc1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(C)cc1Cl
",4.1295199999999985,0.631550360691,2.7711320950046847
"O=C(Cc1cn2ccsc2n1)NCc1cnn(Cc2ccccc2)c1
",2.4995,0.579769180764,2.3812911530165604
"CC(C)(C)OC(=O)N1CCC(CCO)(CCO)CC1
",1.7685,0.8247293668160001,2.6311358213525717
"Cc1nn(C)c(Oc2ccc(F)cc2)c1C=O
",2.47242,0.7655538089030001,2.2290400679289366
"O=C(CCc1ccccc1)Oc1cccc(NC(=O)C2CC2)c1
",3.5733,0.639319670727,1.7149020107360717
"CCOCCN(C)C(=O)C(=O)Nc1cnn(-c2ccccc2)c1C
",1.61412,0.6504282380659999,2.411835100201269
"Nc1nnc(SCC(=O)N(Cc2ccccc2)C2CC2)s1
",2.4036,0.827768917441,2.210639774278324
"COc1ccc(NC(=O)COc2ccc(Br)cc2)cc1NC(=O)c1ccco1
",4.3205,0.542131495648,1.926806198508816
"Cc1cc2ncc3c(n2n1)C[C@@H](c1cccc(Cl)c1)CC3=O
",3.60382,0.6721595127860001,2.9579165379962262
"COCCOc1c(Cl)cccc1NC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F
",4.6724,0.697995508612,3.1292458831797862
"C[NH2+][C@H](C)c1cc(F)c(C)cc1SCCOC
",2.12682,0.626966837689,3.875352595903728
"CC[C@@H](NC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)cc1
",2.7719,0.784849709856,3.11512836702635
"Cc1cc(N2CCC3(CC2)CN(C)C(=O)O3)nc(Nc2cccc(O)c2)n1
",2.65522,0.8561934187610001,3.1605231386514863
"CC1=C([C@H](C)C(=O)Nc2ccc(C)cc2Cl)[C@H](C)N=N1
",4.3513199999999985,0.846923396303,3.5200990711571247
"N#Cc1ccc(NC(=O)CNc2cc3c(cc2Cl)OCCCO3)cc1Cl
",4.076980000000002,0.7892085614579999,2.3388991360333087
"Cc1ccc(C(=O)CCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1
",4.60902,0.5830836505820001,1.9082606520947127
"CC[C@H](Cc1ccc(C)cc1)NC(=O)Nc1cnn(-c2ncccn2)c1
",3.1135200000000003,0.7060174283,2.8194864065368663
"O=C([O-])CC1CC[NH+](C[C@H]2Cc3ccccc3O2)CC1
",-0.575,0.833088407844,4.485932924666233
"CC(C)(C)NC(=O)CNS(=O)(=O)c1cc2cc(Cl)ccc2s1
",2.7477,0.8751377965680001,2.408491805687408
"Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@H]4CC(=O)Nc2ccc(C)c(Cl)c2)c1
",4.52804,0.428073322248,3.028811727939132
"CC[C@H](Cc1ccccc1)N(C)c1ccc(C(=O)NC)n[nH+]1
",1.7128,0.8901148693809999,3.67512146532696
"C[C@H](NC(=O)NCCOc1ccc(Br)cc1)[C@@H](C)CO
",2.144,0.665771006005,2.8658859243039783
"Cc1noc([C@@H]2CCC[NH+](CC(=O)Nc3ccccc3C(=O)NC3CC3)C2)n1
",0.6712199999999999,0.6917225690209999,3.9824425511975803
"CS(=O)(=O)n1c(=O)oc2ccccc21
",0.4022,0.702105477557,2.4071647962184546
"COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1
",3.53372,0.692466288455,2.0238260451495176
"O=C(CCn1cnc(C2CCC2)cc1=O)Nc1cccc(Cl)c1
",3.193,0.901210971161,2.246817406109928
"COc1cc(F)cc2sc(NC(=O)[C@H]3CCC[NH+]3Cc3ccccc3)nc12
",2.63,0.7065629306769999,4.008412196183589
"CC[C@H]1c2ccsc2CC[NH+]1CC(=O)NCc1ccccc1F
",2.0957,0.8666796927770001,4.105157314473787
"Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)ncn3C)n1
",3.64204,0.5026076379819999,2.7947953505269587
"CC(=O)c1cccc(OCC(=O)Nc2nn(-c3ccccc3Cl)cc2C)c1
",4.05422,0.627633530066,2.2426055164938923
"CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
",2.2840000000000003,0.8330653269130001,2.1502522019833297
"COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3nc(C)cs3)C2=O)cc1
",2.90342,0.7985177149830001,2.8023833180850133
"CCOC(=O)c1ccsc1NC(=O)C(=O)N[C@H]1CCC[C@@H](C)C1
",2.5582,0.651247324283,3.0338369910472114
"CCc1nn(C)cc1C(=O)NNC(=O)c1cccn1C
",0.3958,0.812685673191,2.6181437674194097
"CNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1Cl
",3.4332,0.674834426863,2.0192931457548973
"O=C(Cc1ccc(F)cc1)NC[C@@H](O)c1cccc(OC(F)F)c1
",2.8194,0.8100804531229999,2.459133349077
"CC(C)c1ccc(OC[C@H](O)C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1
",1.2418,0.840777536485,4.291866699529887
"Cc1ccn2cc(C(=O)NCc3ccc4c(c3)OCO4)nc2c1
",2.30142,0.807401671123,2.3004956857178063
"Cc1nnc2n1CCC[C@H]2NC(=O)NC[C@H](O)c1ccccc1Cl
",2.1076200000000003,0.790986004024,3.257766306000049
"Cc1ccc(CCCC(=O)NCc2nc(-c3ccncc3)no2)s1
",3.14062,0.703591663496,2.351359617176831
"C=CCn1c(SC[C@@H](O)CO)nc2c1c(=O)n(C)c(=O)n2C
",-0.935,0.550711856259,3.1672157371022034
"Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCCCC2)c1
",2.12582,0.921061675988,2.1884103498272798
"C=CCNC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C1CC1
",3.1913,0.7713651246430001,2.6897848876380004
"CC(C)N(C(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C1CCCC1
",3.2572,0.7830792833490001,2.7091469398153945
"CC[C@@H](C)NC(=O)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1
",1.7097,0.826239109414,3.264534301092282
"CCc1cccc(OCC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c1
",4.5926,0.581845946083,2.038691396403456
"CC(=O)C1=NN(c2c(Cl)cccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2C
",4.5595,0.688607287611,4.175888147246129
"Cc1cc(/C=C(\C#N)c2ccc(F)cc2)c(C)n1-c1ccc(F)cc1
",5.43652,0.568678769314,2.158806181231588
"CCCCc1noc(CCn2c(=O)oc3ccccc32)n1
",2.5628,0.694750527403,2.3311714892846283
"COc1cc(OC)cc(OCCNC(=O)N2CCc3cc(C)ccc32)c1
",3.16332,0.796582082343,2.1754546453888164
"Cc1ccccc1[C@H](CO)CCCS(C)(=O)=O
",1.89572,0.8506208837620001,2.7140034320241284
"C[C@@H]1OCC[C@H]1C(=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
",3.1192,0.8536899562260001,2.7720736799902603
"COc1cccc([C@H]2CNC(=O)c3nc(-c4noc(CC(C)C)n4)[nH]c3C2)c1
",2.7365,0.700265171028,3.3428229232743285
"Cn1nccc1C(=O)Nc1nnc(-c2cc(Cl)ccc2Cl)o1
",3.0292,0.7845549416859999,2.4070826623976758
"CC(C)[NH2+]CCCC(=O)Nc1cc(Br)ccc1O
",1.8452,0.557446867531,3.074274766651256
"CC(C)n1cnnc1CNC(=O)c1c(F)cc(Br)cc1F
",2.8297,0.907192014282,2.587170745938243
"CC(C)[C@@H]([NH2+]CCCN1CC[NH+](C)CC1)c1cccnc1
",-0.4375,0.69439532245,4.839498229813066
"Cc1cc(C)n(C[C@H](C)CNC(=O)N(C)Cc2nnc(C)n2C)n1
",1.41456,0.875617750932,3.152536111595768
"C[C@@H](c1ccccn1)N(C)c1ccc([N+](=O)[O-])c(-c2ccccc2)n1
",4.2492,0.494243290604,2.854907936565125
"CCn1c(CN[C@@H](C)C(=O)NCc2ccco2)nc2ccccc21
",2.4437,0.699177594932,2.6334582829361324
"O=C(COC(=O)c1ccccc1Br)NCC(F)(F)F
",2.2844,0.8576334454510001,1.97765437338877
"CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc(N2CCCCCC2)[nH+]c1
",0.9213,0.8343636932009999,3.5867953462458058
"Oc1ccc(Br)cc1C1=NN[C@@H](c2cccnc2)C1
",2.9884,0.885815879429,3.1435601263319883
"O[C@H]1CCC[C@H]1C[NH2+]Cc1cccc(C2CC2)c1
",1.7884,0.822157897787,3.9580475183256487
"C=C[C@H](C)[NH2+]Cc1ccn(-c2ccccc2)n1
",1.5102,0.780808409671,3.716490217909052
"COc1ccc(F)c(N[C@H](C)/C(N)=N/O)c1
",1.3811,0.317375226241,2.701955302976099
"CC[C@@](C)([NH3+])C(=O)Nc1ccc(N(C)C)cc1
",1.1017,0.832977170545,3.1354434989137614
"COCCN(CC(=O)N(C)C)S(=O)(=O)c1cccc(Cl)c1Cl
",1.7187,0.739885182752,2.3104578399453786
"CCOc1ccc(Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
",4.4666,0.629359636407,1.850702026482228
"COc1ccccc1N1CCC[C@@H]([NH2+][C@@H]2CCOC2)C1
",1.0163,0.905165985178,3.9161624349120134
"C=CCOc1ccc(C[NH+]2CCC(N(C)S(C)(=O)=O)CC2)cc1Cl
",1.3435,0.741835160515,3.6747810557382703
"Cc1ccc(OCC(=O)NC[C@H](C)[NH+]2CCC[C@H](C)C2)cc1
",1.1933200000000002,0.8392490002949999,4.071868704980808
"CCN(CC)c1ncc(CN2CC[C@@H](C[NH+]3CCCCC3)C2)s1
",1.88,0.827060560398,4.2031062193237325
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc2c(cc1Cl)OCCCO2
",4.0614,0.476577916797,2.3122827119168825
"O=C(Nc1ccc2[nH]c(C(F)F)nc2c1)N1CCC[C@H](c2cn[nH]c2)C1
",3.6351,0.648755962887,3.2277356373060964
"C[C@H](C(=O)N1CCOCC1)N1CCN(CC(=O)Nc2cc(F)cc(F)c2)CC1
",0.7682,0.809880547624,2.6446467402168814
"Cc1ncccc1NC(=O)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
",1.14962,0.719941256876,2.472146614788308
"Cc1c(C#N)c([N+](=O)[O-])nn1Cc1cccc(C(F)(F)F)c1
",3.0385,0.636721984022,2.5950839830016204
"Cc1ccc(S(=O)(=O)N/N=C/c2cn(C)nc2C)cc1
",1.34934,0.689830698208,2.3433983128739553
"C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@@H]3C(=C)C[C@@]21CC
",3.8405,0.549794986064,5.025807688389885
"O=C(NCc1ccc2c(c1)OCO2)NC[C@@H](O)C[NH+]1CCCCC1
",-0.3558,0.59262104464,3.844880929854432
"CCC(=O)c1cscc1Br
",3.1033,0.689332439189,2.862961674367821
"C[C@H]([NH2+][C@@H]1COc2ccccc21)c1ccc(-n2cnnn2)cc1
",1.4204,0.799397882459,3.85076490394314
"O=C(CCCn1c2ccccc2c2cn[nH]c(=O)c21)NCCc1ccc(Cl)cc1
",3.6703,0.476100177497,2.3001693171256203
"CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)sc2c1CCCCC2
",3.2414,0.603590071099,3.0542454724215222
"COc1ccc(S(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1
",2.8739,0.847743697613,2.670321842259071
"CC[NH+]1CCN(c2ncnc(N3CCCC[C@@H]3C)c2N)CC1
",0.1624,0.854409429368,4.1290176368973235
"O=Cc1nc(-c2ccccc2)sc1N1CCOCC1
",2.4592,0.805909684602,2.5082797127552863
"COc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.7998,0.8204605032410001,1.7969843034963624
"C[C@@H](CC(=O)c1ccccc1F)C(=O)NCc1cccc(-n2ccnc2)c1
",3.5367,0.636301568393,2.7269766851050328
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)N[C@H](c2ccc3c(c2)CCCC3)c2cccs2)C1=O
",3.553,0.662418906105,3.301917398948505
"COCc1nc2cccnc2n1C1CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1
",3.4639,0.636405424416,2.388359364795136
"CCC[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccco1)C(=O)OC
",1.841,0.8021375426909999,3.2461302667855856
"C[C@H]1CCC[NH+](CCNC(=O)NCc2cnn(-c3ccccc3)c2)C1
",0.9863,0.74340452611,4.005369390762139
"O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(F)cc1
",3.5622,0.824394441062,2.137652261003593
"Cc1ccc(C)c(OS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1C
",3.94116,0.454696936064,2.342381639304225
"CCOC(=O)CC[C@H](C)NC(=O)N1CCC[C@@H]1c1ccc(C)o1
",3.16632,0.805088631523,3.1091427602779813
"CCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2[S@@](=O)CC)s1
",2.6686,0.855296702856,3.7531370301753952
"[O-]C(/C=C/c1ccc(Cl)cc1)=N\c1ncn[nH]1
",1.5618,0.666542633326,3.0732044154355327
"Cc1cc(C(=O)N(C)Cc2ncnn2C)c2c(C)nn(C)c2n1
",0.98584,0.7301549639720001,2.633761750995811
"CC(C)(C)c1nn([C@@H]2CCCC[C@@H]2O)c(N)c1I
",2.8434,0.749203322749,3.687231394065295
"COc1ccc(CCNC(=O)c2c[nH]nc2-c2ccccc2)cc1
",3.0578,0.724552079217,2.1531242325614475
"CCOCc1ccc(CNC(=O)c2[nH]nc(C3CC3)c2Cl)cc1
",3.407,0.7992341643109999,2.432873500784485
"COc1ccc(Cl)cc1CNC(=O)Cc1cccs1
",3.269,0.903965610988,1.8659566358322088
"C/C(C(=O)[O-])=C(\C)C(=O)N[C@@H](C)CCCO
",-0.6501,0.616432817795,3.5330038914834496
"Cc1nccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)n1
",3.36402,0.8564523208120001,2.2504427883984324
"CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)Nc1ccc(S(C)(=O)=O)cc1)C2
",2.3049,0.765146311199,3.1982596034362727
"C[C@@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ccc(N(C)C)cc1
",4.2739,0.708271640718,2.729646624919217
"Cc1nnc(N2CCC(Cc3ccccc3)CC2)s1
",3.30562,0.843848271342,2.049925042425617
"COc1cc([C@H]2c3nnnn3CC(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC
",1.9698,0.6134297306840001,3.1159323977751963
"Cc1cc(C)nc(N/C(=[NH+]\C(=O)NC23CC4CC(CC(C4)C2)C3)N2CCN(c3cccc[nH+]3)CC2)n1
",1.25664,0.447583554196,5.048403049532955
"C[C@@H](NC(=O)Nc1cccc(Cn2cncn2)c1)C(=O)NC(C)(C)C
",1.7511,0.774755884877,2.6915168489020207
"CCn1cnnc1CNC(=O)Nc1ccc(C(=O)NC(C)C)cc1
",1.7579,0.756532871929,2.1664151231633824
"COc1ccc(C(=O)N(C)Cc2cccnc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
",3.9257,0.524353638149,2.124133373397532
"CCC[C@H](C[NH3+])C(=O)NC#N
",-0.75812,0.433001763138,4.363926749391655
"O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)o2)CC1
",2.5966,0.941621678914,2.1040750055384048
"C=CCNC(=O)CSc1nnc2cc(C)c3ccc(OC)cc3n12
",2.59382,0.5493164145699999,2.4430393650759914
"COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC[C@@H]2CCCO2)C(=O)[C@@]31C
",3.3254,0.526827829041,3.471480639149826
"Clc1ccc(OCCn2cnc3ccccc32)cc1
",3.7687,0.701494367684,1.753159932535505
"C[C@@H](C(=O)Nc1cc(-c2c(F)cccc2F)[nH]n1)n1cccn1
",2.7511,0.772508653099,3.0135375184494064
"CN(Cc1ccc(Cl)c(F)c1)[C@H](C(N)=O)c1cccc(F)c1
",3.2766,0.901753544344,2.5814264281061146
"C[C@@H](CO)NC(=O)Nc1cccc(Br)c1
",1.9514,0.792297374504,2.3025457582035753
"C[C@@H]1C[C@H](NC(=O)c2cn(C)nc2-c2ccccc2)CN1c1ccccc1
",3.4843,0.7577589187630001,2.9328269890829968
"CC(C)(C)OC(=O)c1ccc(C(=O)NCc2noc(C(C)(C)C)n2)cc1
",3.2524,0.828586425582,2.296295643309815
"O=C([O-])[C@@]1([C@@H]2CCO[C@@]3(CCOC3)C2)CCOC1
",-0.2713,0.702482835643,5.110787064785495
"COC(=O)[C@@]1([NH3+])CCC[C@@H](Sc2ccccc2F)C1
",2.0141,0.868243819574,3.932448765008637
"CCn1ncc(C[NH2+]C(C)C)c1C(F)(F)F
",1.3936,0.850879719982,3.752299024798882
"COc1ccc(CC(=O)N(Cc2cccn2C)C2CC2)cc1OC
",2.776,0.7802929662279999,2.185254158754658
"Cc1ccc(NC(=O)C(=O)NCCc2ccccc2)c(C)c1
",2.6008400000000003,0.849730811015,1.6635107020999076
"CCc1cccc(C)c1NC(=O)c1ccc(N2CCNC2=O)cc1
",3.33932,0.8896808327060001,2.0464773741257645
"O=C(CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2)NC1CC1
",0.8387,0.8524047521510001,3.504839581406328
"CCOC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1
",2.087,0.680228866767,3.3711550005364166
"CC[C@H](C(=O)Nc1ccccc1F)N(c1ccccc1)S(C)(=O)=O
",3.009,0.861609030911,2.481179231552733
"O=C(NCc1ccc(Cl)nc1)N1CC[C@H]([NH+]2CCCC2)C1
",0.6976,0.821744567021,4.110997637127063
"C/C(=N/NC(=O)c1cccc(Br)c1)c1cccc(O)c1
",3.3087,0.65690421237,1.971149861325504
"COC(=O)c1sccc1CN1CCN(c2cccc(F)c2C#N)CC1
",2.86768,0.779967794845,2.3674505861224717
"Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)NC4CCC(C)CC4)cc32)no1
",2.16062,0.7907337560250001,2.6667208314649398
"CCOC(OCC)c1cccc([C@@H](N)C[NH3+])c1
",0.9999,0.707058265711,3.6021663794374925
"Cc1cc(NC(=O)Nc2cccc(OCc3ccc(F)cc3)c2)n(C)n1
",4.09062,0.69797939055,2.001838844973016
"C/C=C\COC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
",2.1889,0.576695966596,2.319344000519642
"COc1ccc(-n2cc(C[NH2+]Cc3cn(C)nc3C)c(-c3ccccc3Cl)n2)cc1
",3.50682,0.484223248534,3.03466419373998
"Cc1cc2s/c(=N/C(=O)c3c(C)cnn3C)n(C)c2cc1C
",2.63966,0.6907974853659999,2.699649511032911
"CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1
",3.75434,0.635307828395,3.806185319324245
"O=C(NCc1csc(=O)[nH]1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
",1.7591,0.8294441405940001,3.1224620154908265
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1
",5.1519,0.328691784561,3.7640173410628712
"Cc1cc(NC(=O)c2cc(N)n[nH]2)no1
",0.54062,0.678286848205,2.512695756166554
"C[C@@H]1CN(C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])CC(C)(C)O1
",1.2031,0.736194928386,4.138608931517082
"CCNC(=O)c1cccc(C[NH2+][C@@H](c2ccccc2C)C2CC2)c1
",2.95942,0.800667857539,3.305030445045123
"Cc1nn(C)c2c1nc([C@H](C)Cl)n2C[C@@H]1CCCC[NH+]1C
",1.4452200000000002,0.880521564728,5.035761168106431
"CNS(=O)(=O)c1ccc(/C=C/C(=O)N2[C@@H](C)COC[C@H]2C)cc1
",1.2437,0.848321289446,3.2504351366516087
"CC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C
",3.9511,0.706601517707,4.629847858267516
"C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)c1ccccc1
",1.8577,0.830083774053,2.599814330667529
"COc1ccc(OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
",2.5785,0.846773933161,2.530994126102179
"CCc1nn(C)cc1CNC(=O)NC1[C@@H](C)CCC[C@H]1C
",2.6064,0.893363410111,3.6369176667801715
"COc1ccc([C@H]2[C@@H](CO)CCC[NH+]2C)cc1
",0.6533,0.822550253056,4.26808233906389
"Cc1cc(C)c(OCc2cnc(Cl)s2)c([N+](=O)[O-])c1
",3.90054,0.613156357819,2.5335223163055822
"CCC[NH+]1CCC(N(C)C(=O)c2nc(SC)n3ccccc23)CC1
",1.5855,0.8428562445100001,3.8403606320443173
"C[C@H]1C[C@](O)([C@@H]2CCC[C@H](S(C)(=O)=O)C2)CCO1
",1.5198,0.8382064872589999,4.278133705151048
"CCN(Cc1ccccc1)S(=O)(=O)[C@H]1C=NC(C(=O)OC)=C1
",1.3482,0.74898159,3.4043638808173387
"CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)C(=O)Nc1ccc(C)c(F)c1
",1.7135200000000002,0.8720930413429999,4.0192107756785935
"C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)Cc1n[nH]c2ccccc12
",3.0624,0.7558519982140001,3.2852597866676034
"CCOC(=O)C1=NN(c2ccc(Br)cc2F)[C@](C)(C(=O)[O-])C1
",1.226,0.751828511029,3.5575247331908617
"O=C(NCCCCN1CCOCC1)c1cccc(N2CCCNC2=O)c1
",1.4485,0.729324331223,2.2217100562652803
"Cn1c(=O)cc(N2CC[NH+](CCOc3ccc(F)cc3)CC2)[nH]c1=O
",-1.0034,0.762973672082,3.597585797390076
"CCc1nc(Cn2nc(C3CC[NH2+]CC3)n(-c3ccccc3)c2=O)cs1
",1.5419999999999998,0.747587479102,3.3904110684110296
"O=c1c2ccccc2nnn1Cc1cccc(F)c1
",1.9789,0.706868953703,1.8106853071608808
"C[C@@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NC[C@@H]1CCCO1
",-0.2701,0.76697334515,4.795189123693693
"COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1
",5.1333,0.5377860306750001,2.0845808201376155
"O=C(CCCO)Nc1ccccc1CO
",0.8899,0.6844585842640001,1.7763144374852369
"BrCc1ccc(OC[C@@H]2COc3ccccc32)cn1
",3.5315,0.7889240737980001,2.9930998166416782
"COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1Cl
",4.2379,0.7276674231999999,1.868034832596594
"CN(CC(C)(CO)CO)c1ccc(C(F)(F)F)cn1
",1.5275,0.865384981626,2.8249467896783624
"COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1
",3.6443,0.466327969824,2.212172064378368
"COCC1CCN(c2ccc(C#N)cn2)CC1
",1.81608,0.801282294097,2.2057485284653597
"Cc1ccc(OCC(=O)NNC(=O)NCc2ccncc2)cc1C
",1.60784,0.733500192866,2.0330832564787062
"CCN(Cc1c(Cl)nc2ccccn12)[C@@H](C)CS(C)(=O)=O
",2.2427,0.8172432714419999,3.212859241958816
"O=C(CCc1ncc(-c2ccccc2F)o1)Oc1ccc(F)cc1
",4.158,0.5007523750990001,2.066218088270954
"Cc1cc(-c2cn3cc(C(=O)NC[C@@H](O)CO)nc3c(=O)n2C)c(C)o1
",-0.00716,0.605376336028,3.3996929070785766
"O=S(=O)(N1CCCC1)N1CCC2(CCCCC2)C1
",1.9832,0.7751174112199999,2.9338303312308
"CC(C)C(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(F)c(Cl)c2)[C@@H](C)C1
",2.9965,0.888459476185,4.153388594713295
"CC[C@H](CNC(=O)Cn1c(=O)oc2ccccc21)c1ccccc1
",2.9045,0.751750730297,2.53019406888931
"N[C@]1(C(=O)[O-])CC[C@@H]([NH+]2CCC(C(F)(F)F)CC2)C1
",-1.1565,0.706355542716,5.466884707977988
"O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccccc1Br
",4.9632,0.383489126519,2.257734986396109
"CC(C)n1c([C@@H](C)NC(=O)[C@H](C)Sc2ccccn2)nc2ccccc21
",4.3702,0.6287255546580001,3.0539446935749734
"Cc1ccccc1CSCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
",3.61512,0.611944403231,2.9976199608004066
"CCC(CC)NC(=O)[C@H](C)Sc1nncn1-c1ccc(C)c(Cl)c1
",4.01452,0.7250005668330001,2.853141469314972
"Cc1cc(F)ccc1NC(=O)[C@@H]1CC=CCC1
",3.42892,0.762848298585,2.4895600373752984
"Cc1cccc(CNS(=O)(=O)c2ccc(CCCCl)cc2)c1
",3.64492,0.763231543584,1.8699389899411007
"Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)n(C)c2ncccc21
",0.72404,0.7849439428910001,2.3495002125342737
"CCCN1C(=O)CCc2cc([N-]S(=O)(=O)c3c(C)noc3C)ccc21
",3.37474,0.796838804781,3.379067289688349
"CN(C)c1ccc(/C=C\C=C2\SC(=S)N=C2[O-])cc1
",2.4402,0.801014857501,3.2206146909846067
"O=C(c1cccnc1)N1CC[NH+]([C@@H]2CCC[C@H](C3CC3)C2)CC1
",1.3911,0.925127098759,4.200401349543194
"O=C(CCl)N(CC(F)(F)F)c1ccc(Cl)cc1
",3.4741,0.761990386539,2.3348265818405576
"O=C(c1csc(-c2ccncc2)n1)N1CCN(c2ncccn2)CC1
",1.9575,0.721213719595,2.270140217465624
"C[C@H](CNC(=O)NCc1ccc2c(c1)CCC2)C[C@@H](C)O
",2.3815,0.753493870222,2.9723580565629137
"NC(=O)NC1CC[NH+](Cc2ccc(OC[C@@H]3CCCO3)cc2)CC1
",0.46,0.7218913724609999,3.8523123584258596
"O[C@@H](c1ccc(F)c(Br)c1)[C@H]1CCCc2ccccc21
",4.7417,0.803157501908,2.9527978565822264
"O=C(N/N=C/c1cccc(F)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
",3.3478,0.404682485528,2.1200490990511884
"O=C(CCc1nnc(-c2cc3ccccc3[nH]2)o1)N1CCCCO1
",2.7045,0.793047174492,2.7952059350842755
"C#CCN(CC=C)Cc1nc(-c2ccsc2)oc1C
",3.33272,0.585582356262,2.9989053537809265
"COc1ccccc1CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12
",0.8643,0.588949179062,2.1863003874124463
"CCN1CCN(C(=O)C(=O)Nc2ccc(Br)nc2C)CC1
",1.25512,0.64832702524,2.4020990580979533
"COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1S(=O)(=O)Nc1ccccc1Br
",4.58504,0.425784347244,2.401719087683245
"CCCCc1cn(C[C@H]2CCCN(C(=O)c3c(C)cc(C)[nH]c3=O)C2)nn1
",2.47824,0.844712803677,3.0794557534051545
"Cc1ccc([C@](C)(O)CNC(=O)N[C@H]2CCN(c3ccccc3)C2=O)o1
",1.90022,0.7662975728270001,3.360471985461169
"Cc1cc(F)cc(NCc2ccc(F)cc2/C(N)=N/O)c1
",2.97982,0.347383421253,2.327052904251797
"CC[C@H]1CN([C@@H](C)c2nc(C)no2)CCO1
",1.54982,0.788040415894,3.3273040588063267
"C[C@@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1
",4.8184,0.608179293069,3.4291792031674864
"CN(C)c1cccc(C(=O)NNC(=O)c2ccc3ccccc3n2)c1
",2.3756,0.721808222157,1.997789481030383
"CCCOc1c(Br)cc(C[NH+]2CCC[C@@H]2C(=O)NC)cc1OC
",1.5398,0.754738318924,4.236079058354905
"O=C(C1CCC(Nc2ccncc2[N+](=O)[O-])CC1)N1CCSCC1
",2.5359,0.661873225604,2.5699652454615904
"Cc1ccc(C(=O)C(=O)NC[C@H]2CC[C@@H](C(=O)N(C)C)O2)cc1
",0.92972,0.656786631793,3.137687883904356
"CC(=O)NCCc1ccc(S(=O)(=O)N[C@H]2C[NH+](C)C[C@H]2C)cc1
",-0.8235,0.662402527755,4.036018442285079
"CN(CCCn1cc[nH+]c1)C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",1.7332,0.868274664532,3.7878921757676354
"C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
",1.6916,0.7393316823999999,2.693658970387318
"C[C@H](NC(=O)CCc1ccsc1)c1cccc(S(N)(=O)=O)c1
",2.2055,0.848397982454,2.569906125457944
"O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C/C=C/c1ccccc1
",3.4347,0.556949671399,2.2627730117308658
"O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1Br
",4.9622,0.312953088699,2.2338400232951408
"C[NH2+][C@@H](c1ccc(-c2ccccc2)cc1)[C@H]1CSCCO1
",2.7199,0.934794917719,3.7388621319298654
"C[C@@H](NC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1)C(=O)NC1CC1
",2.0115,0.636167791694,2.7335983829133643
"C=CCNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1
",2.8291,0.707609651221,2.1765994744663715
"O=[S@@](CC(O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
",4.3837,0.704806100653,2.751315139123424
"CCC[NH2+][C@H](Cc1ccccc1Cl)c1ccc(F)cn1
",3.1313,0.859461528083,3.635979190197436
"Cc1cc(Sc2nncn2C)ncc1N
",1.25192,0.835867529155,2.732523228694026
"CCCCNC(=S)NC(=O)c1ccccc1Br
",2.8535,0.658156344625,1.9111765654739423
"CC[C@@H](CO)NS(=O)(=O)c1cc(OC)c(Cl)cc1OC
",1.4064,0.800415890112,2.663632509271608
"Cc1ccc(CC(=O)Nc2cccc(C[NH+]3CCCCC3)c2)s1
",2.80652,0.863261436937,3.3268304733182648
"COCCSCCC(=O)NC(N)=O
",-0.049,0.614725979414,2.367612936822013
"CCOC(=O)C[C@H](C(C)C)N1CCOCC1
",1.2964,0.67361359871,2.7910588889250327
"O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2[nH]1
",3.3413,0.432335112062,2.1027222545394686
"Cc1ccc(NC(=O)CSc2ccccc2)cc1NC(=O)c1ccncc1
",4.37312,0.599346131788,1.8703590979326956
"Cc1cscc1C[NH2+][C@@H](C)C(=O)NC1CCCCC1
",1.95732,0.855995736029,3.822449450341312
"Cc1cc(C(=O)N2CC(C(=O)NCC(C)C)C2)no1
",0.8272200000000001,0.8884320852590001,2.2662570883208986
"COc1ccc2c(-c3cccnc3)cc(SCCC#N)nc2c1
",4.31118,0.496024052686,2.425584319472112
"C#CCn1c([C@H]2CC(=O)N(CCOC)C2)nc2ccccc21
",1.6318,0.794916509921,2.964848406128093
"CCc1c(C)sc(NC(=O)c2ccc(F)cc2Cl)c1C(=O)N1CCOCC1
",4.13612,0.792223431302,2.3413339618380213
"CCCNC(=O)c1c(C)c(N2CCOCC2)c(C)n1Cc1ccc(F)cc1F
",3.40784,0.804497857054,2.45986612454432
"c1ncn(C[C@H]2CCC[NH+]2C[C@@H]2CCCCO2)n1
",-0.1055,0.83731104625,4.867988234497298
"Cc1ccccc1NC(=O)/C(C#N)=C\c1cccc(OC(F)(F)F)c1
",4.4393,0.629237657046,2.157968961929152
"Cc1n[nH+]c(N2CCO[C@H](C(N)=S)C2)c2ccccc12
",0.84862,0.8433886449690001,4.105873927039541
"O=C(Nc1ccc2c(c1)COC2)Nc1cnn(Cc2ccc(Cl)cc2)c1
",4.259,0.693288144212,2.2611205825810696
"Cc1ccc(NC(=O)c2sc(=S)n3c2nc([O-])c2cc4c(cc23)OCO4)cc1C
",3.94993,0.473691954233,3.122576741408654
"NC(=O)C[NH+](Cc1ccccc1)Cc1c[nH]nc1-c1cccnc1
",0.5421,0.604685971192,3.9626266441401463
"CCC(=O)N1C[C@H]2NC(=O)[C@@H]2C1
",-0.6468,0.551650238442,3.5422059560546426
"Cc1c2c(cc3c1O/C(=C\c1ccccc1Br)C3=O)CN(Cc1cccnc1)CO2
",5.12082,0.485157448047,2.8398803987859367
"COc1cc(C(=O)NCC#N)cc(Cl)c1OCC(N)=O
",0.46608,0.755850877544,2.229479897955539
"CC(C)CCO[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1
",3.0111,0.5891230062030001,2.7113417449920916
"CC[C@@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1
",0.5859,0.607617290917,2.7645547581852163
"COc1ccc(CNC(=O)C2CCN(c3[nH]c4cc(C)ccc4[nH+]3)CC2)cc1
",2.83182,0.711122559775,2.9325596814148
"O=C(CC1CCCCC1)NNC(=O)c1cccc(N2CCCNC2=O)c1
",2.3377,0.7225390143260001,2.2964904125405834
"CCN(C(=O)[C@@H](C)[NH+]1CCC(OCC(C)C)CC1)c1ccccc1
",2.1479,0.83241348795,3.881348274450135
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccccc2N2CCOCC2)C1
",0.3186,0.859692102953,3.681842629159101
"Cn1c(SCc2ccccn2)nnc1-c1cccs1
",3.2309,0.6805117093880001,2.2053431742937466
"Cc1nc(C)c(CNC(=O)N[C@@H](C)CS(C)(=O)=O)s1
",0.99224,0.8610165520890001,2.992357860597721
"CCc1cc(N2CCC([NH2+][C@@H]3CCN(CC(F)(F)F)C3)CC2)ncn1
",1.2078,0.870079117919,4.04880717816859
"COCCNC(=O)c1ccc(N2CCN(c3ncccc3C#N)CC2)nc1
",1.05108,0.7741708533380001,2.270193417459321
"COC(=O)C[C@H]1CCCCN1Cc1cnc(-c2ccccn2)s1
",3.1227,0.777694096039,2.896508745156108
"O=C([O-])c1ccc(N2C(=O)[C@@H]3N=NC(c4ccccc4)=C3[C@H]2c2cccc(Br)c2)cc1
",4.1462,0.5490004369129999,3.7583350346835553
"CC(C)NC(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O
",1.2564,0.827724633776,2.678028972518666
"O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
",4.2331,0.694006819969,2.161747621757049
"Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c(C)c1C
",2.2021,0.814781093134,2.7984131103845162
"COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)NC3CC3)C2)cc1
",1.8954,0.870871043395,2.341963250474988
"C[C@H]([NH2+][C@H](C)c1ccc(F)cn1)c1ccc(-c2cccnc2)cc1
",3.6683,0.757663471032,3.625434808852696
"O=C(CCC(=O)N1CCC[C@H](c2ccn[nH]2)C1)c1ccccc1
",2.7788,0.858412678794,2.7059691355120212
"O=C(NCCCn1cccn1)C1CCC(c2ccccc2)CC1
",3.3634,0.8157770980239999,2.059590904195552
"CCCCSc1nnc(SC(C)C)s1
",3.9308,0.543614043358,2.4840959703075214
"CCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S
",3.615,0.599714557211,3.0927918021729086
"Cc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
",1.25134,0.7987843033290001,2.0501560872756706
"CCC([NH3+])(CC)C(=O)N[C@@H]1C[C@H]1C
",0.3117,0.665551381391,4.385719529271016
"Cc1ccc(N/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1
",4.29452,0.522121320292,2.6988016703400457
"CCCOc1cccc(NC(=O)[C@](C)([NH3+])CC)c1
",1.8245,0.815174941734,3.0369175549960463
"CC(C)(C)c1cc(NC(=O)c2cccc(Cl)c2)no1
",3.8778,0.8775570165950001,2.0630113695600207
"CCc1cc(NCC(C)(C)C[NH+](C)C)nc(-c2ccccn2)n1
",1.6836,0.8229905613930001,3.3707234268199877
"Cc1cc(NC(=O)c2nnn[n-]2)on1
",-0.62248,0.704819077653,4.096831354922907
"O[C@H](COc1ccc(-c2ccccc2)cc1)CN1CCc2ccccc21
",4.1560000000000015,0.700033741708,2.3482424504929096
"Cc1ccccc1-c1nnc(NC(=O)/C=C\c2ccc3c(c2)OCO3)s1
",3.89412,0.686902014629,2.290631108896859
"O=C(NC1CC1)[C@H](Nc1ccc(N2C(=O)CCCC2=O)cc1)c1ccccc1
",3.1619,0.7476081505779999,2.5947273463512524
"CC[NH2+][C@@H](Cc1ccc(F)cc1F)c1ccoc1C
",2.73332,0.88120953903,3.7674930884641946
"COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O
",2.3480000000000003,0.7008135205830001,3.0179599301333986
"Cc1cc(Cl)ccc1Nc1ncnc(NCc2cccnc2)c1[N+](=O)[O-]
",4.09732,0.478011847878,2.3013704458046167
"Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC[C@@H](C)C[NH+]3CCCC3)n2)n1
",1.58214,0.8113698108930001,4.0367662800879724
"CNS(=O)(=O)c1ccc(NCCc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
",2.0338,0.4298658912560001,2.2980290679673487
"CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)SC1=Nc1ccc(OC)c(Cl)c1
",4.1154,0.607245370985,2.909462566124283
"COc1cccc(C(=O)Nc2ccnn2CC2=CCC[NH+](C)C2)c1
",0.9888,0.8167849178859999,3.728833533772253
"Cc1c(C#N)c(NC(=O)c2cccc(Cl)c2)n(Cc2ccccc2)c1C
",4.9306199999999984,0.683477564256,2.0412303324562853
"O=C(N/N=C/c1ccc(O)cc1)C(=O)NC1CCCC1
",0.9011,0.441255839543,2.094731989723421
"COc1ccc2nc(Nc3ncnc(Oc4cccc5ccc(C)nc45)c3[N+](=O)[O-])sc2c1
",5.39562,0.253515303277,2.6190185352766626
"Cc1cc(C)c2c(CCCC(=O)[O-])c(-c3ccccn3)[nH]c2c1
",2.91934,0.780873068865,2.8122666368791585
"CCOCCOc1ccc(Cl)cc1NC(=O)N[C@@H]1C[C@H]1C
",3.2852,0.7466522359960001,2.7979900261713304
"C[NH+](C1CC1)[C@H]1CCCC(C)(C)[C@H]1[NH3+]
",-0.1473,0.638285550448,5.790705438549566
"Cn1cnc(S(=O)(=O)Oc2ccc(F)cc2F)c1
",1.466,0.802957794171,2.57755671327606
"O=c1[nH]c2c(c(=O)[nH]1)CSC2
",-0.19,0.585340316407,3.2453953735180727
"CC(=O)c1ccc(NCCNS(C)(=O)=O)c([N+](=O)[O-])c1
",0.7585,0.33756189550399995,2.1655056357397697
"C[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C[C@@H]1O
",1.4591,0.887259239152,3.1312255098834925
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCCc1c[nH]c2ccccc12
",4.1809,0.598919820558,2.8993256847482787
"CCCCNC(=O)[C@@H]1CCC[NH+](Cc2ccc(OC)c(O)c2)C1
",1.112,0.668037884777,3.9762080191537215
"CN(C)c1ccc(Cl)cc1NC(=O)CCCn1ccnn1
",2.4164,0.890036304779,2.3469025513317785
"S=C1[NH+]=N[C@H](c2ccccc2)N1/N=C/c1cccc(Br)c1
",2.6151,0.673486709721,3.7108006636087785
"CCn1c(CC(=O)Cc2cccs2)nc2ccccc21
",3.472,0.703123978768,2.216272824569156
"CCC[C@@H](C#N)[C@@H](O)c1cc(Cl)ccc1Br
",4.07578,0.876935797851,3.4602358656041794
"O[C@@H]1CCC[C@H]1c1cccc(Cl)c1
",2.9684,0.7253708687289999,2.647499117250604
"O=C(CCn1ccccc1=O)Nc1nc2c(s1)C(=O)CCC2
",1.8526,0.939034613175,2.4440376429010424
"CCCN(CC(F)F)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",2.3548,0.803240395526,4.425592092681882
"COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
",2.2686,0.821933108961,2.657843083114489
"Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)cn2)cc1
",2.55552,0.917576192885,2.614978861334716
"C[C@H](CCl)CS(=O)(=O)[N-]c1ccc(OC2CCCC2)cc1
",4.2179,0.675213589189,3.8507513849630017
"Cc1cc(C)cc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nc3ccccc3c2=O)c1
",4.23974,0.332867820137,2.4909155885497825
"Cc1nn(C[C@@H](O)CNc2ccn(C)n2)c(C)c1[N+](=O)[O-]
",0.61464,0.607427547583,3.1481005375053748
"Cc1ccn2nc(C(=O)NCc3ccc4c(c3)OCO4)nc2n1
",1.09142,0.788764087843,2.459503263214936
"COc1ccc([C@@H](O)C[NH2+]Cc2cccc(O)c2)cc1
",1.1978,0.7503343188789999,3.3158779756225383
"O=C([O-])[C@H]1C[C@@H]2N=CN=C2C[NH2+]1
",-3.0765,0.466110712953,6.283183660702934
"COc1cc(OC)c([C@@H](O)Cc2nccs2)c(OC)c1
",2.445,0.886384144407,2.8689117234536545
"CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@]1(C)Sc2ccccc2N(CC)C1=O
",5.5093,0.357010145692,3.1775063517768336
"COc1ccc(CN(Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC
",3.384,0.761668425514,3.0756683403246443
"C[C@@H]([NH3+])CCC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.7922,0.575021242594,4.996417228993847
"Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)s1
",3.79184,0.8535389394439999,2.020465302110708
"CNC(=S)Nc1cnn(C)c1
",0.3363,0.6097585371459999,2.4518249516818447
"CC(=O)N(CCc1ccccc1)CC(=O)N1CCC2(C1)OCCO2
",1.053,0.8197456899660001,2.975552597317405
"O=C([O-])C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1
",0.6164,0.6782150949690001,2.6235709812260986
"O=C(CSC1=Nc2c(cnn2-c2ccc(Cl)cc2)C2=[NH+]CCCN12)N1CCOCC1
",0.6517,0.763960453366,3.4524053264444845
"Cc1c(C(=O)NCC(=O)N2CCCc3ccccc32)nc2ccc(Cl)cn12
",3.00532,0.748869624107,2.42185763016969
"C[C@](NC(=O)/C=C/c1ccco1)(C(=O)[O-])C(F)(F)F
",0.4799,0.827361167656,3.6736080144438747
"CC(C)[NH2+][C@]1(CO)CCC[C@H](N(C)CC[NH+]2CCCC2)C1
",-0.7576,0.604955861075,5.678795344698508
"C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CC[NH+](Cc2ccon2)CC1
",1.6998,0.846503062339,3.811279640044829
"FC(F)(F)CCN(Cc1cnc(N2CCOCC2)nc1)C1CCC1
",2.6201,0.7910724609149999,2.599667871863323
"CN(C)C(=O)Cc1ccc(NC(=O)NCCN2CCOCC2)cc1
",0.7709999999999999,0.819300362649,2.012566514397258
"CCn1cc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c2ccccc21
",3.4645,0.70013439656,2.5841458876270487
"CCOc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c(=O)c2c1
",2.7596,0.7939265351870001,2.0932869919087445
"COC1CC[NH+]([C@H]2CC[C@](NC3CC3)(C(N)=O)C2)CC1
",-0.7913,0.647325228528,4.938172697530751
"CC(C)[C@H](C[NH+](C)C)[NH2+][C@H]1CCOC2(CCCC2)C1
",0.2107,0.753248866031,5.803500166842363
"CC(C)COc1ccc(N2CC[C@H](C[NH3+])C2)cc1
",1.7896,0.87016612317,3.0034379539248484
"O=C(OCc1nncn1C1CC1)c1ccccc1C(=O)c1ccc(F)cc1
",3.3401,0.48564062953,2.2828566311686918
"COCCn1nc(C)c([C@H](C)[NH2+]C[C@H]2CCCS2(=O)=O)c1C
",0.34794,0.799936189585,4.507778940644752
"CCC[C@@H]1C[C@@H]1[NH2+][C@@H](C)c1c(C)nn(C)c1C
",1.84994,0.8371059189360001,4.646119211973587
"Cc1noc([C@@H](C)NC(=O)[C@@H](C(C)C)[NH+]2CCCCC2)n1
",0.64862,0.851542831806,4.588579416091755
"C[C@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(C2CCCCC2)C1=O
",4.5035,0.812448586843,2.8872979558343026
"C[C@H](NC(=O)N[C@@H]1C[C@@H]1C)c1ccc(C#N)cc1
",2.32688,0.856407735397,3.0022137185370688
"Cc1c(C(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cccc1[N+](=O)[O-]
",3.64392,0.363356600634,2.405346583124201
"CCN(CCC[NH3+])[C@H]1CCO[C@]2(CCOC2)C1
",0.2784,0.772142366093,4.922321845323088
"O=C(N/N=C/c1c(F)cccc1Cl)c1n[nH]c2c1CCCC2
",2.8449,0.6692847515470001,2.524081598944999
"COC(C)(C)c1noc([C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1
",3.58774,0.815596257754,3.0588133296137885
"O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1CN1CCOCC1
",2.6685,0.926221551554,2.4558129665676542
"COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
",2.24352,0.406218795855,3.101392019316189
"NC(=O)N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
",2.3093,0.507859593278,2.6084940617940866
"Cc1cc([O-])nc(SCC2=NNC(=O)c3ccccc3O2)n1
",1.08662,0.680937164408,3.355455225318625
"Cc1cccc(OCCN(C)C(=O)NCCN2CCOCC2)c1
",1.34742,0.832535835483,2.0946831296171915
"CC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)c1
",4.1976,0.52673793487,2.1172256541457153
"O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1c2ccccc2S(=O)c2ccccc21
",3.3967,0.696772154507,3.433276092045917
"CCOc1ccc2oc(C)c(C(=O)N[C@@H](C)c3n[nH]c(C)n3)c2c1
",3.05744,0.741898563154,2.972337941499504
"O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
",2.8712,0.694717583064,1.9769104819860568
"Cc1cccc(OC(=O)CCCc2nc(-c3cccs3)no2)c1
",4.03482,0.4864167113699999,2.1970235846845103
"C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C
",4.2452,0.416553573789,4.355950240683275
"COCCn1cc(NC(=O)NC2(C)Cc3ccccc3C2)ccc1=O
",2.1737,0.878222308063,2.619062503782276
"C[C@@H](NC(=O)c1ccccc1)C(=O)N(C)CCOc1ccc(Cl)cc1
",2.9957,0.816879038184,2.277790131271825
"CC[NH2+][C@@H](COC(C)C)Cc1ccccc1
",1.606,0.751446199832,3.538706930883075
"C[C@H]1CCC[NH+](CCCNC(=O)Nc2ccccc2Cl)C1
",2.1664,0.7195413939540001,3.9798684346593936
"C[C@H]1C[C@H]1c1ccc(/C=C/C[NH2+]C(C)(C)C)o1
",2.7781,0.847659108492,4.3879070482416935
"Cc1cc(-c2nnc(CCC(=O)NCCc3cccc(F)c3)o2)n(C)n1
",2.20912,0.7025542147499999,2.379191443725615
"C[C@H](CCCO)NC(=O)Nc1cccc(Oc2ccncc2)c1
",3.1564,0.7224611681209999,2.5236764103267597
"Cc1cc(NC[C@@H](Cc2ccc(F)cc2)C(N)=O)ncc1[N+](=O)[O-]
",2.19342,0.597952786114,2.8556505602240616
"O=S(=O)(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1c(F)cccc1F
",3.3642,0.839424118143,3.137457871544359
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccccn2)cc1
",2.51972,0.942336258688,2.47898480193515
"O=C1[C@H]2CCCN2[C@@H](c2cccc(Cl)c2)N1c1nccs1
",3.3063,0.836899314694,3.315308358997352
"[NH3+][C@H]1CCN(CC(F)(F)F)C1=O
",-0.6085,0.603223951367,4.140766716694442
"CC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1
",3.4051,0.645530892632,2.115321797155968
"CC(C)CNC(=O)[C@H](C)[NH2+][C@](C)(C(=O)[O-])C(F)(F)F
",-1.2186,0.676060580177,4.513482628455507
"CCC[C@H]([NH2+]C)[C@@H]1CCO[C@]2(CCSC2)C1
",1.6506,0.820399208653,5.569550999143199
"CC(C)Oc1cccc(CNC(=O)C(=O)Nc2cccc(F)c2F)c1
",3.0069,0.8079178083159999,2.0370358515612565
"CC(C)NC(=O)C[NH+]1CCCN(c2cccc(C(F)(F)F)n2)CC1
",0.72,0.860122014548,3.988060350433852
"CCOC(=O)[C@@H]1CC[C@@H](NC(=O)Nc2cn(C)nc2CC)C1
",1.8358,0.81823062023,3.2760478687658097
"Cc1[nH]ncc1S(=O)(=O)N(CC1CC[NH2+]CC1)C(C)C
",0.09062,0.8302677498109999,3.833335096090739
"COc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1Br
",3.89292,0.768878703266,1.856283760717652
"CCNC(=O)N1CCc2ccc(NC(=O)NCc3cccc(CO)c3)cc21
",2.5926,0.6517175722999999,2.224407879919939
"C[C@@H](c1ccc(F)c(F)c1)S(=O)(=O)[C@H](C)c1ccccc1F
",4.3409,0.8014580088300001,3.1287629562901227
"CC(=O)N1CCc2nc([C@@H]3CCC[NH+](C/C(C)=C/c4ccccc4)C3)ncc2C1
",2.247,0.871792454294,4.229881164319878
"CC(C)[C@H](CNC(=O)N1CCC[C@@H](C)C1)N1CCOCC1
",1.7847,0.8663813081110001,3.0388594907219755
"O=C1C[C@H](c2cccc(Br)c2)c2ccc3ccccc3c2N1
",5.0764,0.624202375592,2.626834601183038
"CC1(C)CCN(C(=O)C2=Cc3ccccc3OC2)C1
",2.7209,0.770151385423,2.5232771486527223
"Cc1ccc(OC(F)F)c([C@@H](C)[NH2+][C@H](CO)c2ccccc2F)c1
",3.0935200000000003,0.803462401451,3.796973422413048
"Cc1cccc(NC(=O)c2cnn(-c3ccncc3)c2C)c1C
",3.44486,0.789052912646,2.0402072285951363
"CCc1ccccc1CNC(=O)NCCc1ccccn1
",2.6859,0.852519458489,1.895203771756256
"Cc1cc(SCC(=O)NC(C)C)n2ncc(-c3ccc(F)cc3)c2n1
",3.46052,0.5484422018999999,2.3959176098030177
"O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(Oc2ccccc2)cc1
",1.8628,0.648323931619,2.1890371995944147
"O=C1NCCC[C@H]1C(=O)N/N=C/c1cccc(Oc2ccccc2)c1
",2.4552,0.499329981205,2.716638395610227
"CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N2CCC(C)CC2)n1
",1.41352,0.779688401871,2.8644294381537865
"COCC[NH+]1CCC(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
",0.9193,0.570031351179,3.4465189119119466
"[NH2+]=C1c2ccccc2CN1c1cccc(C(F)(F)F)c1
",2.2313,0.852708920047,2.6466987624244034
"Cc1cccn(Cc2c(Cl)cccc2Cl)c1=O
",3.51182,0.7978240408670001,2.005404061382292
"O=C(C1=C([O-])C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
",2.6708,0.642780005798,3.504778462977676
"COC(=O)c1cc(C)ccc1N[C@@H]1CSCCC1(C)C
",3.72522,0.837450011398,3.1719508942828227
"Cc1cc(C)n(-c2ccccc2NC(=O)c2cccnc2Cl)n1
",3.78984,0.722430698248,2.0655179978259053
"Cc1ccccc1N1C(=O)[C@H](Cc2ccccc2)N=C1N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.85542,0.535401895515,3.0194797739965944
"Cc1ccc(NCC(=O)NN/C=C2/C=CC=N2)cc1
",1.5097200000000002,0.706300019669,2.525733419048993
"O=C(c1ccco1)N(Cc1ccccc1)C1CC1
",3.0844,0.813711052034,1.8444027040984228
"COc1ccc(-c2noc(-c3cnn(-c4ccccc4)c3)n2)c(OC)c1
",3.6065,0.5345160734269999,2.1750448740790453
"CCC[C@H]1CN(Cc2ccc(CSC(F)F)o2)CCO1
",3.7363,0.7442331908390001,3.165452874407963
"COc1cc(/C=N\NC(=O)COc2ccc(Br)cc2C#N)ccc1O
",2.56408,0.5678525818460001,2.2761582691436746
"CCn1nc(C)c(-c2ccnc(NCc3cnn(Cc4ccccc4)c3)n2)c1C
",3.83374,0.5053173322169999,2.471981954488258
"O=C([O-])CCNC(=O)CCC(=O)c1cccs1
",-0.0328,0.7123958331810001,2.5792858944428474
"NC(=O)[C@H]1CCCCN1C(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",0.0436,0.7117230644339999,3.733227509165847
"CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)c1nc2cc([N+](=O)[O-])ccc2s1
",3.7116,0.5454354850859999,3.6142439569384273
"CCC(C)(C)NC(=O)[C@@H](C)Oc1ccc(C)nc1C(=O)[O-]
",0.82562,0.851716957878,3.250553684358522
"C[C@H]1C[C@@H]1c1ccc(C[NH2+]Cc2ccco2)o1
",2.2596,0.8607417984100001,4.239260846617232
"O=C(NCCc1ccccc1)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21
",5.3938,0.296436888415,3.3699010333906827
"CCOc1cc(C(=O)[O-])c(NC(=O)c2ccccc2OC)cc1OC
",1.7183,0.827702609985,2.218629162598047
"CCCCCCN1C[C@@H]([NH3+])[C@@H](C)CC1=O
",1.0456,0.6910196713879999,3.7712796215864888
"CC(C)[C@@H](CC(=O)[O-])NC(=O)OCc1ccccc1
",1.0774,0.8445994131769999,2.8047274582308592
"Cc1ccc2ncnc(NC[C@@]3(O)CCc4ccccc43)c2c1
",3.18412,0.768716701999,2.899263509794455
"CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCC(C)C)cc1
",4.6979,0.793253362857,2.6389098867276366
"Cc1ccc([C@H]2CSCCN2C(=O)c2cc(-c3ccco3)[nH]n2)o1
",3.5014199999999995,0.769837716732,3.354523347436849
"O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H]1c1ccc[nH]1
",3.9659,0.6873372499879999,2.765021726693133
"COCCN(C(=O)[C@H](C)n1cccn1)c1ccc(C#N)cc1
",1.99538,0.821655405939,2.9129599268654207
"CS(=O)(=O)N1CCc2cc(Br)ccc21
",1.7712,0.7893400411399999,2.1186546747609647
"C[C@@H]1CC(C(=O)N2CCC[C@H](Oc3ccc(Cl)cn3)C2)C[C@@H](C)O1
",3.3084,0.822344030218,3.505234420941857
"Cc1c(Cl)cccc1NC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1
",2.06272,0.643108582845,3.778489313806874
"CC(C)[C@@H](C)[NH2+][C@H]1CCCc2cccnc21
",2.0669,0.831948519576,4.1989994434217115
"CC[C@@H]1CN(Cc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)CCN1CC(F)F
",3.1566,0.526583242964,3.1226449351086485
"Brc1cccc(C2=Nn3c(nnc3-c3cccnc3)SC2)c1
",3.4607,0.676625382981,2.5992386234589464
"C[C@H]1c2cccn2CCN1c1ncnc2sc3c(c12)CCCC3
",3.9528,0.656217290359,3.2130577760198893
"COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc2ccccc12
",3.6076,0.7003200543189999,1.8710933461549164
"O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC[C@@H]1CCCO1
",3.5929,0.589346118723,2.63970412839765
"CCn1cc[nH+]c1CN1CCN(C[C@H](C#N)CCC#N)CC1
",0.88326,0.7607828639659999,4.1919736808533665
"Cc1ccc(CC(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1O
",2.91542,0.8972308765539999,2.710275357736318
"O=C(Nc1ccc(Cl)cc1Cl)c1ccc(=O)n(Cc2ccc(F)cc2)n1
",3.9898,0.704895750516,1.978469320865134
"COc1cc(Cl)c(C)cc1NCc1c[nH+]cn1C1CC1
",3.21962,0.904883818102,3.331175960226603
"CCSc1nnc(NC(=O)CSc2nc(C)c(CC)c(=O)[nH]2)s1
",2.33502,0.438024332935,2.66074674412768
"CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccoc1
",-0.1865,0.662396884187,4.6317036409411685
"NC(=O)[C@H](CC(=O)[O-])c1ccccc1
",-0.6045,0.719553456748,2.9438723205791066
"Cc1[nH]c2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2c1C
",2.68424,0.720812102186,2.9695673338287514
"C[C@@H]1CCCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)C1
",3.8165,0.510121752114,3.1527531086814564
"Cc1nnc(N2C[C@@H](C)[C@@H](C)C2)c(C[NH3+])c1C
",0.92754,0.841640429114,4.176683971318617
"Cc1ccc(C(=O)Nc2nn(C)c3c2[C@H](c2ccccc2)CC(=O)N3)cc1C
",3.76334,0.7112333434479999,2.9610874412879618
"O=C([O-])CN1CC2(CCC1=O)CC[NH+](Cc1nc3ccccc3[nH]1)CC2
",-0.8997,0.778440695492,4.4169873296137885
"CC(C)(C)OC(=O)N1CCC[C@H](C[S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1
",2.8549,0.560687052777,4.262463547701077
"COc1cc([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc(OC)c1OC
",2.4026,0.767508468798,3.467067768634463
"CCOc1ccc(NC(=O)CSc2ccc(Br)cn2)cc1
",3.9736,0.758035980308,1.8843459281244763
"COc1ccc(OC)c(CN2CCN(C(=O)NCCc3ccccc3)CC2)c1
",2.7737,0.794251356429,1.8982468609019776
"CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C2CCCCC2)C1
",2.6923,0.848374205746,2.527242977823676
"COc1cc(F)c([C@H](C)NC(=O)[C@@H]2Cc3ccccc3O2)cc1OC
",3.0238,0.895151606669,2.8988868196346367
"CC(=O)N1CC[C@@H](COCC[NH3+])C1
",-0.8867,0.60858064253,3.6263351286204917
"COc1ccc(S(=O)(=O)NC2CCN(C(=O)COc3ccccc3)CC2)cc1
",2.0435,0.767010231896,1.9182423523549712
"O=C(NNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1COc2ccccc2O1
",0.6206,0.60663223842,2.8015531031930845
"CC[C@H](CCO)NC(=O)N[C@H](C)c1c(F)cccc1Cl
",3.0003,0.748437634911,3.0828477891058417
"COc1ccccc1NCC(=O)Nc1ccccc1N1CCCC1=O
",2.8726,0.842355414961,1.9398877746381815
"CSCCCNC(=O)N1CC[C@H](C)[C@@H](O)C1
",1.1518,0.741021662295,3.1798814014636694
"O=C(C1CCCCC1)N1CCc2c(O)nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)nc2C1
",2.8798,0.767287399464,3.5943226856554205
"O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1F
",4.2929,0.527433082302,2.106800707055825
"CCC[NH2+][C@@H](c1ccc(Cl)c(OC)c1)[C@@H]1COCCO1
",1.7785,0.877133163302,4.118260204760363
"C#CCOc1ccccc1C[NH+]1CCC[C@H]1CSC
",1.6089,0.8002805471080001,4.613279492017477
"CC1(C)CCCC[C@@H]1C[NH2+]C1CC1
",1.9286,0.690644530462,4.392681282466646
"O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@H]1SCCc2ccccc21
",3.3755,0.768246973713,3.0635926632603847
"CC(C)Oc1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])nsc32)cc1
",1.7679,0.928452944545,3.452530824662423
"Cn1cc(S(=O)(=O)NCC2CCC(c3cc(C(N)=O)c4ccccc4n3)CC2)cn1
",2.3195,0.626349400077,2.551782268032309
"CSC[C@H](C)NC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1
",3.7662,0.814820885934,2.9419810186768363
"CC[C@@H]([NH3+])[C@@H]1CSCCS1
",0.8555,0.6895033012430001,5.235591103979662
"Cc1noc(C)c1CCCNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
",2.48634,0.826522711534,2.316047474295731
"Cc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1C
",1.71426,0.8644322130840001,2.25481364940687
"COc1cc(N)c(C(=O)N(C)[C@H]2CCSC2)cc1OC
",1.8635,0.864815016266,2.8650622229541534
"CNC(=O)c1cccc(NC(=O)C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1C
",-0.52508,0.574372566915,3.7788734259694783
"CC(=O)N[C@@H](C)C(=O)N1CCN(C(=O)c2cccnc2)CC1
",-0.1094,0.8706712928270001,2.4427938934276803
"Clc1ccc2c(c1)nc([C@@H]1CCCO1)n2Cc1ccco1
",4.1825,0.699811025852,2.7858255995401144
"COc1ccc(C(=O)N2N=C(c3ccc(OC)cc3)C[C@]2(O)C(F)(F)F)cc1
",3.2049,0.85165777984,2.750020705492112
"Cc1cc(N[C@@H](C)C(=O)OC(C)(C)C)n2ncnc2n1
",1.57482,0.86542120346,3.075082968874898
"CC[NH+](CCNC(=O)N1CC[C@](O)(C(F)(F)F)C1)C1CC1
",-0.2377,0.678650445813,4.722545302791263
"C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1
",2.52938,0.6876499417919999,2.5824210981291853
"CCc1ccc(C(=O)N2CCCC[C@H]2C(N)=S)o1
",2.1228,0.8546048924449999,2.816524650757428
"O=C(NCC1CC[NH+](Cc2ccsc2)CC1)[C@H]1COc2ccccc2O1
",1.4992,0.8432857722589999,3.9286532397036993
"CC(C)OC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1
",3.84268,0.461519653005,2.225161658961831
"CSC[C@@H](C)NC(=O)N(CC1CC1)[C@H](C)c1ccccc1
",3.9207,0.8001650076010001,3.137089495667352
"[N-]=[N+]=NC(=O)c1ccn2ccnc2c1
",1.7848,0.389706811555,3.1961736626152164
"Cc1cccc(NC(=O)CNc2ccc(OC(C)C)cc2)c1C
",4.14124,0.8102045055310001,1.7914981864353727
"C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc(-c2cccs2)no1
",2.3967,0.7502476469079999,2.9720971023289358
"Cc1c(F)cccc1NC(=O)C(=O)N1CCN(Cc2ccccc2)CC1
",2.41702,0.8606757736489999,1.951317223351396
"CCCOCC(=O)NCc1n[nH]c(=S)n1C(C)C
",1.56439,0.588836292125,2.6736066347831238
"CCCNC(=O)Nc1ccc(CC[NH+]2CCSCC2)cc1
",1.3923,0.751474020062,3.3712264703691184
"Cc1c(F)cccc1NC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1
",2.49972,0.882185820485,2.9857846001064434
"COC(=O)N1CCC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
",2.8051,0.831098623862,2.140257656061024
"O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccoc1
",3.9336,0.770404671119,2.189702081970632
"Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Cl
",1.5845200000000002,0.8370645554289999,1.8423457242650711
"C[NH2+][C@@H](Cc1ccc(F)c(Br)c1)c1c(F)cccc1F
",3.3434,0.859290132899,3.464137467709397
"CCOC(=O)c1sc2nc([C@@H](C)Nc3ccc(I)cc3)[nH]c(=O)c2c1C
",4.24742,0.402132290471,2.9250460219214816
"CCC[NH+]1CCN(C(=O)CC2=c3ccccc3=[NH+][C@H]2Sc2cccc(F)c2)CC1
",-0.6642,0.68841534001,4.76448172870432
"CCOc1ccccc1/C=C1\Oc2c(ccc3c2CN(Cc2ccc(F)cc2)CO3)C1=O
",5.1927,0.500753046561,2.579081345373604
"O=C(NCc1ccccc1)c1nn(-c2ccc(Cl)cc2)nc1CO
",2.343,0.746334281296,2.1499311317492165
"Cc1ccccc1NC(=O)C[C@@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1
",0.30842,0.68970321258,4.043361780197166
"Cc1ccc(CCNS(=O)(=O)c2cc(Cl)cnc2N)cn1
",1.54162,0.876226355087,2.3249282358167846
"Cn1cc(/C=C/C(=O)c2cccc(F)c2)c(=O)n(C)c1=O
",1.1192,0.636008249731,2.3009853208370292
"COc1ccc(Cl)cc1C(=O)n1cnc2ccccc21
",3.3868,0.7110059705740001,2.026997576767956
"COC[C@H](O)CN(C)c1nc(C(F)(F)F)ccc1C[NH3+]
",0.2858,0.809142522936,3.6951239461366314
"CC1(C)CN(c2ccc(C#N)cc2C(F)(F)F)CCO1
",3.19228,0.782587050267,2.5802234876991306
"C[C@H]([NH2+]CCCC(=O)NC1CC1)c1ccc(F)cc1O
",1.2145,0.665781658887,3.6076113138632433
"CC(C)[C@H]1CCCCN1C(=O)NCCC(F)(F)F
",3.1589,0.8241253568670001,2.8793002276805044
"Cn1cccc1/C=C1\SC(=S)N(N)C1=O
",1.1,0.349505850269,2.9401128561397503
"CCOc1ccc(-c2nn3c(=O)c(NC(=O)c4ccc(C(C)(C)C)cc4)cnc3o2)cc1
",4.298,0.48408949945,2.5723002039343967
"Cc1cccc(C[NH+](C)C2CCC([NH3+])CC2)c1C
",0.87124,0.807924137203,4.696369881526658
"C[C@@H](NC(=O)N(CC1CC1)C1CCCCC1)c1nncn1C
",2.6304,0.906352301038,3.009353723391476
"CCc1ccccc1-n1cc([O-])c(C(=O)N2CCOC[C@@H]2C2CC2)n1
",1.7593,0.8565640387639999,3.4237547404654487
"COc1ccc(CNc2ccc(Cl)c(C(=O)[O-])c2)cc1OC
",2.3328,0.88532957389,2.197841137766833
"CCSc1ncc2c(=O)[nH]c(SCC)nc2n1
",1.9371,0.678521758298,2.880121389532864
"COC(=O)[C@H](C)[NH+](C[C@H](O)c1cc(C)cc(C)c1)C1CC1
",0.94564,0.778810012769,4.382576960073084
"Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)o1
",1.95272,0.486947503082,2.3939571950065446
"CCOc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1OC
",3.2544,0.641637840368,1.7440815998969086
"CCc1ccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1
",2.5811,0.930579549786,1.87108552616532
"Cc1cc(N[C@@H]2CCc3c(O)cccc32)ncc1Br
",3.95752,0.850421053997,2.9358494503413124
"CCCc1cc(NCC[NH+]2CCC[C@@H](C(N)=O)C2)n2nccc2n1
",-0.1261,0.680100004089,4.496442166712226
"C=CCNC(=O)[C@@H](C)[NH2+]CC1(c2ccc3c(c2)OCO3)CCOCC1
",0.7176,0.725323265499,3.836865845557539
"COc1ccc(C(=O)[C@H](C)c2ccncc2)cc1OC
",3.0852,0.774429685838,2.4109650201569512
"CCn1cc(C2CC[NH+](Cc3c[nH]nc3-c3ccc(F)cc3)CC2)cn1
",2.3947,0.7394843981139999,3.8371936595041465
"O=C(c1ccccc1F)N1CCC(NC(=O)N2CCC[C@H]3CCC[C@H]32)CC1
",3.4044,0.846501947857,2.9148784683729385
"COC(=O)C[C@@H](C)[NH2+]C[C@@H]1CCCO1
",-0.3196,0.643689768878,4.267375104061373
"C[C@H]1OCC[C@@H]1C(=O)N1CCSCC1
",0.9868,0.6623096683990001,3.5472930922270542
"Cc1ccc(-c2ccc(OCCNC(=O)c3ccc(F)c(F)c3)nn2)cc1
",3.53902,0.6594221352340001,2.067187500299561
"COC(=O)c1ccc(CN[C@@H](c2cccs2)C(C)(C)C)cc1
",4.4117,0.794590981193,2.5546344987240217
"CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C(C)C)C2CCC2)c(C)c1
",3.30152,0.7209104763330001,3.578892144649359
"CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1C
",4.62274,0.5714294200150001,2.973898750476975
"C[NH+](CC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1)Cc1ccncc1
",2.2459,0.791954972941,3.797708897351425
"O=C(Nc1ccc(F)cc1)Nc1cnc2ccccc2c1
",4.0179,0.7184973333820001,1.7028489167751708
"CCS(=O)(=O)NC1CCN(C(=O)CCCO)CC1
",-0.3108,0.722116443998,2.27875671327606
"CC(C)c1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)cc1
",4.6212,0.522384863903,2.3795864548273986
"C[C@@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)NC(=O)c1c(F)c(F)c(F)c(F)c1F
",3.6259,0.394958808702,3.143866924804268
"C[NH+](C)CC[C@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O
",-4.3735,0.405101728581,6.288897163800372
"CCOc1ccc(CN[C@](C)(C(N)=O)c2cccc(Cl)c2)nc1
",2.624,0.8136344589899999,2.8142858727393474
"C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1ccccc1)c1cccs1
",4.29288,0.682054852234,2.770925995998578
"C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(NC(=O)C2CC2)cc1
",4.7698,0.54903121452,2.4228332368618872
"CO[C@H](C)c1nc(C[NH+](C)Cc2cccc(-c3cccnc3)c2)cs1
",3.1274,0.699153427759,4.0211595119423285
"CCc1ccc([C@H](C)C(=O)Oc2cccc(C(=O)N(C)CC)c2)cc1
",4.05,0.567612372742,2.526382400741486
"Cc1ccc(OCC(=O)N/N=C/c2cccc(Cl)c2Cl)c([N+](=O)[O-])c1
",3.73912,0.454453608828,2.2134117712937003
"O=C(N/N=C/c1cccc(Cl)c1Cl)c1c[nH]c2ccccc12
",4.2386,0.524988128721,2.1305739066373057
"Cc1ccoc1C(=O)N1C[C@@H](C)CC[C@@H]1C
",2.84862,0.724994175976,3.1512387441210112
"Cc1ccc(Cl)cc1N1CC[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1
",1.7014200000000002,0.544399103333,3.6503665065265216
"Cc1cc(-n2nc(C)cc2NC(=O)CCCn2ccnn2)nc(C)n1
",1.59796,0.737254266324,2.7027751798386146
"CC1CCC(NC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1
",2.8275,0.756948291314,2.0377781541622344
"Cc1ccccc1/[NH+]=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1CCO
",1.73852,0.543681537123,3.1912908894810847
"CN(C(=O)c1ccc(-c2cc(NC3CCCCC3)ncn2)cc1)C1CCCCC1
",5.2929,0.7243840320010001,2.315406640978237
"Cc1ccc(NC(=O)c2ccc3nc(C(C)C)oc3c2)cc1C
",4.82034,0.7213063187090001,2.0414969845122943
"c1ccc(-c2nc(-c3ccco3)c3ccccn23)cc1
",4.2613,0.516884478512,2.159108103083746
"Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
",3.06372,0.679713144812,1.7970372033406026
"C[C@@H](Oc1ccc(OCc2ncc(-c3cccc(F)c3)o2)cc1)C(N)=O
",3.3123,0.689211824101,2.614127362877822
"CCOc1cc2c(cc1NC(=O)c1cc(C(C)C)no1)O[C@@H](C)C2
",3.7724,0.876280644074,2.949074336447838
"COc1nc2c3c4c(sc3ncn2n1)CCCC4
",2.2264,0.674700550644,2.6554711589382123
"COC[C@H]1CN(Cc2ccc(SC(=O)N(C)C)cc2)CCO1
",2.3075,0.778852555862,2.8707849889001604
"Cc1cc(C)cc([C@@H]2CCC[NH+]2C2CCN(C(N)=O)CC2)c1
",1.56634,0.863596297251,4.407948320297356
"Cc1noc(C)c1[C@@H](C)C(=O)Nc1ccn(-c2ncccc2Cl)n1
",3.2677400000000003,0.770884847238,3.115986621178034
"COCc1ccc(C[NH+]2C[C@@H](C)[C@H](C)C2)cc1
",1.5037,0.841440108046,4.237134472990858
"Cn1c(=O)c2c(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc(=O)n(C)c2n(C)c1=O
",0.1413,0.564659994839,2.580950159526127
"COc1ccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1
",4.1818,0.538165858111,2.1060584870955346
"O=C([C@@H]1CCCN1C(=O)C1CC1)N1CC[C@@H](CSc2ccccc2)C1
",3.0282,0.751532430819,2.9546479734807907
"CC(C)OC1CCC(NC(=O)NCC2(C)Cc3ccccc3C2)CC1
",3.8269,0.826344919315,2.7085730129913763
"Cc1noc(CNC(=O)NCC2(C)Cc3ccccc3C2)n1
",1.98232,0.909353814494,2.679947533010933
"CNC(=O)[C@H](C)CN(C)CC[NH+]1CCCC1
",-1.021,0.641547528895,4.73033231549846
"CCn1c(Cn2c(C(F)(F)F)nc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.4939,0.415707608028,2.584506092423016
"C[C@H](Cc1ccco1)NC(=O)[C@H]1CC(=O)N(C)C1
",0.8051,0.873548407861,3.0293334709883704
"COc1cccc(OC/C=C/CN2CCOCC2)c1
",1.9624,0.738231677097,2.123700317150892
"Cc1cc(C)c(C)c(OC(=O)c2cn(Cc3cccnc3)nn2)c1
",2.86586,0.541368763504,2.3414289578361736
"O=C(Nc1ccccc1Cn1cncn1)c1cc(Cc2ccccc2)ccc1O
",3.8751,0.511692755462,2.1395881794397766
"C[C@H](CNC(=O)c1ccc(Cl)c2cccnc12)C[NH+]1CCCC1
",1.9328,0.883722516006,3.8854896970400463
"CC1CCN(C(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
",4.3615,0.7099950061910001,2.2455830387024744
"CCC[NH2+]Cc1occc1CN1CC[NH+]2CCCC[C@@H]2C1
",0.006,0.7457977395919999,5.478966350292149
"O=C(Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12)c1ccccc1
",3.4375,0.525327544336,2.2175350648181946
"N#CCC[C@@H](C#N)CN1CC[NH+](CCc2ccccc2)CC1
",0.87316,0.825005266493,4.162453110798423
"CCC(C)(C)NC(=O)c1cccc(C(=O)N(C)C)c1
",2.3068,0.906283769519,1.9621458666014409
"CC(=O)Nc1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1C
",3.5134199999999995,0.622922510788,2.0683748158243382
"Cc1nc(-c2ccsc2)ccc1C(=O)NOCC(N)=O
",1.26522,0.820374844972,2.5970232129738555
"C[C@H]1CC[NH+](CC(C)(C)CCC#N)[C@H](c2ccco2)C1
",2.96548,0.888683007617,4.9508411679993864
"Cc1c(CNC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)cnn1C
",0.8428200000000001,0.659053541936,3.3412749307890657
"COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1ccccc1Cl
",4.8138,0.632777207744,3.4499072525284102
"Cc1cc(C[C@@H]2COC[C@@H]2Nc2ncnc3sc(C)c(C)c23)on1
",3.27416,0.769830228905,3.6868515312607215
"CNC(=O)C[NH2+][C@@H](C)c1ccc(Cl)s1
",0.7719,0.806366161484,4.146917259850364
"CC(C)[C@@H](C[NH3+])C(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",2.3657,0.821847479813,5.847082766643201
"Cc1c(Cl)cccc1NC(=S)N(C)C1CC[NH+](C)CC1
",1.95412,0.8191303667120001,3.5624917394473816
"COc1ccc([C@@H](C)NC(=O)C2CCN(C(C)=O)CC2)cc1
",2.1309,0.930254206682,2.2201727080556743
"CCC(=O)Nc1ccc(C(=O)Nc2ncccn2)cc1
",2.0774,0.8942622780349999,1.7797198439744335
"COCCOc1cccc(NC(=O)N2CCCC[C@@H]2c2[nH]cc[nH+]2)c1
",2.6131,0.787512709591,3.524470429329932
"CC(C)[C@@H]1C(=O)N[C@](C)(C2CC2)C(=O)N1c1ccn(C)n1
",1.0762,0.917525965953,3.767543929164889
"C[C@H](c1ccccc1)N(CC1CCC1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1
",3.0479,0.755684434193,3.034747380613962
"Fc1ccccc1-c1nnc2n1N=C(c1ccccc1Cl)CS2
",4.0957,0.6764193066959999,2.466374675384856
"CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(F)cc(F)c21
",1.5772,0.793821286028,2.734562174619388
"COC[C@H](NC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O)C1CC1
",1.9018,0.7977155643770001,3.0635476213681163
"COc1ccc(-c2cc([C@@H]3CC[NH+](CC(=O)[O-])C3)ccn2)c2ccc(C)nc12
",0.73592,0.721463014246,4.3148506281206584
"CN(Cc1nc(-c2ccccn2)no1)C(=O)[C@@H]1Cc2ccccc2N1
",2.1268,0.7890951677979999,2.9378107876017965
"CN(C)[C@H](CNCc1cc(F)ccc1F)c1ccco1
",2.9503,0.8733731454700001,2.6888400201569507
"CCn1nc(C)cc1C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.18808,0.782592774178,3.7908240744938255
"CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1Cl
",3.0119,0.7618294882879999,1.9826135816636352
"C=CCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)cn23)n(C)c1=O
",1.90372,0.426682478651,2.6816153315093736
"Cc1nn(C)c(C)c1CCOC(=O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1
",1.8993400000000005,0.7908163920769999,4.099890614121926
"COC[C@H]1CCCN(C(=O)C(=O)Nc2ccc3oc(C)nc3c2)C1
",1.95972,0.8740188177789999,2.8623057844116406
"CCOc1cccc(N[C@H](C)[C@@H](C)C(=O)OC)c1
",2.6948,0.7861937285430001,2.8378684034844466
"CNC(=O)C1CC[NH+](CC(=O)NCc2ccc(N(C)C)cc2)CC1
",-0.5903,0.679030690933,3.321163688031349
"CC[C@H]1c2ccsc2CCN1C(=O)CNc1c(F)cccc1F
",3.9742,0.884242486669,2.8995836722955595
"COc1cc2c(cc1OC)C[NH+]([C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2
",2.5274,0.645505605117,3.9250772443634934
"CC(C)[C@@H](NC(=O)CNc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1
",3.6593,0.57655095056,2.523340260273258
"O=[S@]1OC[C@@H](COc2cccc3ccccc23)O1
",2.2127,0.854650194858,3.3176419528461363
"C[C@H](O/N=C(/N)C(F)(F)F)C(=O)N[C@@H](C)c1ccc(F)cc1
",2.2425,0.378745023612,3.2524458902468734
"C[C@@H](Oc1ccc(Cl)cc1)C(N)=O
",1.5926,0.811164861582,2.0792549088402708
"Cc1noc(C)c1CN1CCC[C@H]1c1noc(C(C)C)n1
",3.1349400000000003,0.8498256098899999,3.175786587049052
"Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)Cc2ccco2)cc1
",3.13702,0.541568695606,2.9034652081288925
"CC[C@@H](C)N1C(=O)[C@H](CC(C)C)NC(=O)[C@@]1(C)C1CC1
",2.3267,0.841085178202,3.8741828839757164
"Cc1nn(C[C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C)c1Cl
",-1.09186,0.800436337128,5.0348445064356735
"C[C@@H](CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
",2.6048,0.65641364645,2.478452609180956
"COc1ccc(/C=C(\C#N)C(=O)N(C)C)c2ccccc12
",2.84358,0.636847398227,2.2547067504056444
"Cc1cccn2c(=O)c(C(=O)N(C[C@H](O)c3ccccc3)C3CC3)cnc12
",2.34112,0.755847083846,2.8421636481419963
"O=C(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1cc(-c2ccccc2)n[nH]1
",3.1293,0.369191933923,2.52738632692072
"CSc1nc(SC)nc(-c2ccc([N+](=O)[O-])o2)n1
",2.4836,0.479339786206,2.8699652721457625
"Cc1ccc(O[C@H](C)CNC(=O)c2ccccc2F)cc1
",3.33142,0.899084323061,2.1709735492394024
"COC(=O)[C@@H](NC(=O)[C@@H](C)Cc1ccccc1F)c1ccc(F)c(F)c1
",3.313,0.785247782582,2.9304814542867685
"COc1cc([C@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)ccc1O
",4.3191,0.760445361767,4.130499696167994
"CC1(C)CCC[C@@H]1NC(=O)N1CCC(OCc2ccccc2F)CC1
",4.095,0.856827946609,2.9395293883527724
"C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Br)cc1
",2.9514,0.693830003853,2.719856563121752
"FC(F)(F)c1ccc2[nH]ncc2c1
",2.5817,0.670872061188,2.162347442316518
"O=C(NCc1ccco1)[C@@H]1CCCN1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",2.7174,0.763719220056,2.7199009925207047
"CCC(CC)[NH+]1CCC[C@H](C(N)=S)C1
",0.7559999999999999,0.6896503021539999,5.233544023401143
"CCOC(=O)c1ccc(NC(=O)Nc2ccc(CCO)cc2)cc1
",3.0421,0.7032709194910001,1.7042635732207891
"COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O
",4.6963,0.482433978025,2.6962479789701064
"C[NH2+][C@H](c1ccn(C)n1)[C@H]1CCc2cccnc21
",0.7794,0.879995334226,4.272456394065293
"C[C@@H](C(=O)Nc1cccc(C2SCCS2)c1)n1cncn1
",2.9564,0.92946723865,3.0518576623477456
"Fc1ccc(-c2cnn(Cc3cccc(F)c3)c2)cc1
",3.8766,0.683151350343,1.8255940447283068
"CCC(=O)Nc1ccc(Cl)c(NC(=O)CCCc2ccc(C)s2)c1
",5.019819999999998,0.694243932191,2.0590619658729117
"CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2ccc3c(c2)OCCO3)c1O
",2.3555200000000003,0.6486098072950001,3.792920712890865
"C[C@@H](c1ccc(F)c(F)c1)S(=O)(=O)CC(=O)N1C[C@H](C)C[C@@H](C)C1
",2.9451,0.822889579322,3.5168925515979668
"CSc1ccc([C@H](C)[NH2+][C@H](C[C@@H]2CCOC2)c2ccccc2)cc1
",4.2008,0.7330243180689999,3.9594875172573065
"O=C(Nc1ccc(Cl)cc1F)N1CCOCC1
",2.3432,0.8410219757840001,1.849038697225172
"Cc1cnc([C@@H](C)NC(=O)NCc2ccc(CS(C)(=O)=O)cc2)s1
",2.55652,0.8195251288009999,2.815666644140148
"COc1ccc(-c2csc(NC(=O)c3cnn(-c4ccccc4)c3C)n2)cc1OC
",4.57372,0.472427997213,2.1138836928455245
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2NC(=S)NN
",0.718,0.364641401343,4.779074156689
"O=C(CCOc1ccccc1)N1CC[C@@H]2[C@@H](CCCN2C(=O)c2ccccc2F)C1
",3.7479,0.732574111773,2.862035027336768
"O=CN1CCN(/C(=N/C(=O)c2ccccc2)Nc2ccccc2)CC1
",2.0689,0.53169233969,2.3127386966613632
"COC(=O)[C@@H](C)Oc1ccc(C(C)(C)c2ccccc2)cc1
",3.9528,0.757196226294,2.3244342465172116
"COc1ccc([C@@H]2CCN(C(=O)NC3CC3)C2)cc1
",2.3565,0.906932672585,2.3130802195720808
"Cc1cc(NC(=O)C2CC2)sc1C(=O)N(C)c1cccc2ncccc12
",4.22982,0.722348381893,2.4451643682834714
"C1=C[C@H](c2ccc(CN(Cc3ccccc3)C[C@@H]3N=CCS3)o2)N=N1
",4.4461,0.707872315608,4.327147127326944
"CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cnc2onc(C)c2c1
",4.3296199999999985,0.6739831657800001,3.2801875344601155
"C[C@@H](O)c1cccc(OCc2ncc(-c3ccccc3)o2)c1
",3.9739,0.746566266488,2.440039168490729
"C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2S1(=O)=O
",0.9572,0.837144969839,2.6776491367643853
"COc1ccc(C)cc1N1C=C(C#N)S(=O)(=O)c2ccc(F)cc21
",3.4331,0.7645073872579999,2.8379488879061032
"C[NH2+][C@H]1CCN(c2cc(OC)ccc2F)[C@H](C)[C@H]1C
",1.6308,0.909371665981,4.190577274712346
"CC(C)n1cncc1CCl
",2.2028,0.605583666776,2.723095007701154
"O=C(CCC1CC1)N1CCN(c2[nH+]ncc3ccccc23)CC1
",1.8877,0.871607377368,3.0412855823883005
"CC(C)CCOc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
",4.272,0.582794622657,1.7946169601323838
"CC(C)[C@H](C)N(C(=O)N[C@H](C)c1cccc(OC(F)F)c1)C1CC1
",4.5675,0.7551714713869999,3.2025247336018587
"Cc1cc(F)ccc1CCNC(=O)C[NH2+]C1CC1
",0.51862,0.775589345025,3.1376225029149913
"C[NH+](C)C[C@@H](O)CNC(=O)C(=O)Nc1ccc(N2CCCC2)c(F)c1
",-1.014,0.518781903316,3.4198706950558684
"CCS(=O)(=O)C[C@H](C)NC(=O)c1cccc(-c2csc(C)n2)c1
",2.67152,0.863627047435,2.7353219647723144
"CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cccc(Br)c1
",4.0476800000000015,0.667795122376,3.4869220041934104
"Cn1cc(Br)cc1C(=O)N1CCC(C(N)=O)CC1
",1.1251,0.900299199479,2.2420728828208
"O=C(CCc1ccsc1)OCC(=O)c1ccc[nH]1
",2.4349,0.64281746997,2.4085535916723892
"COc1ccccc1C(=O)NCCC(=O)NCc1ccccn1
",1.5265,0.819763023302,1.7794292834633438
"CN(C)C(=O)C1CCN(C(=O)N[C@@H](c2cc(F)ccc2F)C2CC2)CC1
",2.9257,0.8841616981489999,2.881782397869477
"Cc1cc(C)nc(Nc2nc(CC(=O)N3CCCCC3)cs2)n1
",2.8485400000000003,0.925858724415,2.305159353393414
"CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3
",2.7496,0.678502353891,2.46031680755098
"Cc1cnc2c(S(=O)(=O)N3C[C@@H](C)OCC3(C)C)cccc2c1
",2.73122,0.84291784595,3.1936758109261585
"CC1(CNC(=O)NCC(C)(C)c2ccncc2)COC1
",1.6949,0.867584519479,2.708249501685144
"CCOc1ccc(-c2cc(NC(=S)Nc3ccc(Cl)cc3)n[nH]2)cc1
",4.9377,0.530077292073,2.091360851561257
"COc1cc(C)ccc1NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C
",4.12646,0.709685660212,2.007501346453406
"CC(C)(C)C(=O)CC(c1ccccc1)c1ccccc1
",4.8238,0.7408447686399999,1.8475333778090215
"COCCCN(C)S(=O)(=O)/C=C/c1cccc(Br)c1
",2.7179,0.7087220230689999,2.474939771926884
"CCOc1ccc(Br)cc1C[NH2+]C[C@H]1CCC[NH+]1CC
",0.9784,0.7705811769069999,5.022341176420282
"CC(=O)c1ccc(OC[C@@H](O)C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
",2.1611,0.7477747757879999,4.731989697715104
"COc1cc(Br)c(NC(=O)/C=C/c2ccccc2)cc1OC
",4.1182,0.783573713726,1.8959898584274504
"Cc1ccc([C@@H](C)NC(=O)Cc2c[nH]c3ccccc23)cc1F
",4.03532,0.723339353128,2.390733258094375
"C[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)C[C@@H](C)O1
",1.8733,0.6802264132960001,3.362756474398223
"CCN(CCC#N)C(=O)c1cc2ccc(OC)cc2[nH]1
",2.55228,0.906387235249,2.31788227890792
"O=C1N[C@H](c2ccc(CSC(F)F)o2)Nc2ccc(Cl)cc21
",4.2429,0.835484065343,3.3254547159473056
"O=C(Nc1ccccc1N1CCCC1)N[C@H]1CCC[C@H](C(F)(F)F)C1
",4.5294,0.799991040871,2.9244405791145933
"CC1CC[NH+]([C@@H](C)CNC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)CC1
",2.0471,0.821203122448,3.7755495122778613
"O=C(CSc1cccc2cccc(Cl)c12)NC1CC1
",3.8639,0.838988710063,1.986515610191184
"CC(=O)C[C@H](C)NC(=O)[C@@H](c1c(F)cccc1F)N(C)C
",2.0513,0.878253241217,3.1914109521419114
"Cc1ccc(NC(=O)C[C@@H](C(=O)[O-])[NH+](C)C)cc1Cl
",-0.75998,0.78030756139,3.795426475982337
"CC[C@@H]1CCC[C@@H]([C@H]([NH2+]C)C(C)(C)N2CCOCC2)C1
",1.8754,0.8397985732600001,4.334477157010375
"COc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2nnc3ccccn23)cc1
",2.52228,0.564581631109,2.828211354561814
"CC[C@@H]1CC[C@@H](C[NH3+])[C@H](N2CC(=O)Nc3ccccc32)C1
",1.8819,0.89755613537,3.979384377655502
"C[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C1CC1
",0.0666,0.8116309629880001,3.4830897098755216
"CNS(=O)(=O)c1ccc(C)c(NC(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",2.41292,0.8876006717489999,2.8787652323623494
"O=C(c1cn(CCC2CCCCC2)nn1)N1CCCN(c2ncccn2)CC1
",2.391,0.789018228017,2.450628489982403
"CCOC(=O)C1CCC([NH+]2CCCC[C@@H]2CN2CCCC2=O)CC1
",1.1681,0.775962473863,4.349785310524936
"CCOc1ccc(NC(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)cc1
",4.0539,0.444576024569,2.148967722975861
"C[C@H]1CCC[C@H](C)C1NC(=O)c1ccc(Cl)nc1
",3.2895,0.820635227833,3.0375608556037563
"COc1ccc(OC)c(NC(=O)[C@@H](C)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)c1
",1.1041,0.70246698618,3.5351622684927135
"O=C(Cn1cnc(C2CCC2)cc1=O)NC(C1CC1)C1CC1
",1.8156,0.877417302978,2.698701919607944
"O=c1c(=O)c(=O)c2ccccc2c1=O
",-0.8438,0.528976753201,2.0243167669136515
"C[S@@](=O)Cc1cccc(C(=O)NCC(=O)Nc2nccs2)c1
",1.3901,0.842462119846,2.7434227060217484
"O=C(NC[C@H]1CCN(c2ccccc2)C1)c1ccc(Cn2ccccc2=O)o1
",2.7459,0.713513141486,2.7075488895032223
"CC[C@@H](C)NC(=O)CC[NH2+]Cc1cc(Cl)cc2cccnc12
",2.2564,0.7704859549259999,3.5725013660713762
"C[C@H]1CCN(C(=O)Nc2c(F)cccc2Br)[C@@H](C)C1
",4.2405,0.7880495272910001,3.0151902074558836
"Cc1cc(CNC(=O)N2CCC[C@@H]2CC2CCCCC2)no1
",3.62742,0.899948272893,2.8947382069522707
"O=C(NCCCN1CCOCC1)c1ccc(N2CCCC2=O)cc1
",1.2655,0.8068394780500001,1.9852139028911184
"COCCn1nc(C)c(NC(=O)N[C@@H]2CCC[C@@H](SC)C2)c1C
",2.94204,0.827708901057,3.3410312218164435
"COc1cc(OC)c(NC(=O)[C@H](C)Oc2cc(C(F)(F)F)c3c(C)nn(C)c3n2)cc1Cl
",4.37212,0.548667214385,3.0554712533868527
"Cc1ccc(-n2nnc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C)cc1
",3.94842,0.7234871867839999,2.4000921956042567
"Cc1nc(C)c(CC(=O)N2CCC[C@@H]2C2CCCCC2)c(=O)[nH]1
",2.50054,0.930146903945,3.0080863941890508
"COc1ccc2c(C)nc(NC(=[NH2+])NC(C)=O)nc2c1
",-0.39008,0.530083012191,2.88639411706976
"O=C(NCc1ccccc1)[C@@H]1CC12CCN(C(=O)C1=CCCC1)CC2
",3.0418,0.906891848956,3.3654234475622515
"C[C@H]1Cc2ccccc2N(C(=O)c2ccccc2N2CCCC2=O)C1
",3.6524,0.81864389541,2.6576889224806166
"CCC[NH2+][C@@H](C)c1cc(F)ccc1N1CCCCCC1
",3.2405,0.862924314875,3.436395384529419
"COc1ccnc(NC(=O)[C@H]2COc3ccccc32)c1
",2.2049,0.931140517724,2.6351390254619904
"COCCN1CC[NH+](Cc2cc(=O)[nH]c(N3CCN(C(=O)C4CCCCC4)CC3)n2)CC1
",-0.6543,0.602484521434,3.5694833304852667
"C=C(C)CN(CC)C(=O)NCc1cccc(C(=O)NCC)c1
",2.5439,0.759064378504,2.154565664879064
"CCn1nc(C)c(Cl)c1C[C@@H]([NH3+])[C@@H]1C[NH+]2CCN1CC2
",-1.3994799999999998,0.760041561714,5.999591412856876
"COC[C@H](C)n1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C
",4.90888,0.30499078272,3.107673939202286
"CCCc1nn(CC(=O)NN)c(=O)n1N
",-2.299,0.313231396792,2.796617734188532
"CCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1C
",2.91922,0.614573264302,2.888942603508577
"N#Cc1cccc(NC(=O)CCNC(=O)Nc2ccccc2)c1
",2.70858,0.7886983896590001,1.7528782345122949
"C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1
",3.972,0.7413904126549999,2.766150511278859
"C[C@H](N[C@@H](Cc1ccccc1)C1CC1)c1ccco1
",3.9515,0.8162467057709999,2.903614317192302
"O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@@H]1COc2ccccc2O1
",3.8668,0.7319350627240001,2.6904033296137886
"O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccccc1
",2.6067,0.628568076053,1.8060079510021223
"CCOc1cccc2cc([C@H](C)Nc3c(C)c(C)nc4ncnn34)oc12
",4.05914,0.562746879784,3.17662549177595
"O=C(NC1CC[NH+](Cc2ccccn2)CC1)[C@H]1CCCc2ccccc21
",1.8652,0.889949374436,3.7573439489944063
"CCC[C@H]1CN(C(=O)Nc2ccc(CC)c(F)c2)CCO1
",3.4209,0.905274326314,2.654457773489728
"Clc1cccc(Sc2nc(Cl)ncc2Br)c1
",4.6971,0.561402055713,2.523037706117563
"C[C@@H](C(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4F)c3n2)CC1)c1ccccc1
",3.624,0.476037998264,3.0972510393235364
"C=CCNc1ccccc1C(=O)N(C)Cc1nc(-c2ccncc2)no1
",3.0017,0.6533668034960001,2.4092239510021223
"CCc1ccc(C(=O)N2CCc3sccc3[C@H]2C)o1
",3.663,0.8152394952230001,2.888139193931055
"COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
",4.5577,0.557221863555,1.830423527563436
"Cc1noc(C2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)n1
",4.03172,0.69845654173,2.6631439424112564
"COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)sc2C)cc(OC)c1OC
",3.11912,0.7017202237219999,2.4008583830596866
"O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1
",2.4049,0.830089770997,2.6456723880449804
"Cc1cc(-c2csc(NC(=O)[C@@H]3CCCO3)n2)c(C)o1
",3.13744,0.930889456828,2.879520080885694
"c1cc2c(cc1N1CC3(CC3)C1)C[NH2+]CC2
",0.9063,0.7489502221590001,4.158538837237591
"CC(C)(COCC1CCCCC1)C(=O)NN
",1.5994,0.430344943863,2.605406517306374
"CC(C)(CO)C[NH2+][C@@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
",2.6068,0.871832777062,3.8765048087682414
"C[NH2+][C@H]1CCCN(C(=O)c2cccnc2C)C1
",0.18782,0.813830437869,3.5751186912214528
"Cc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2C[C@@H]1C
",3.64562,0.645866491619,2.725267944998404
"CC1(CNC(=O)CNC(=O)c2ccc(F)c(F)c2)CCCC1
",2.3911,0.8775167346870001,2.2065710242737677
"Cc1cc2nc(S/C(=C\c3ccc(O)cc3)C(=O)[O-])[nH]c2cc1C
",2.76844,0.560250271025,2.929267936022166
"CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(OC)cc3)cc2s1
",3.9057,0.7031246744580001,1.8531498277259375
"CC[C@@H](c1cccs1)N1C[C@@H]([NH3+])C[C@@H](C)C1
",2.1515,0.8636748443860001,4.201382309494742
"CCc1[nH]c(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c(C)c1C(=O)OC
",2.74382,0.636059765755,2.925892864102732
"CC[C@H]([NH2+][C@@H](C)Cn1c[nH+]c(C)c1C)c1cc(F)ccc1F
",2.30044,0.851310436583,4.960213556029366
"O=[N+]([O-])c1ccc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
",2.6305,0.5741167523640001,1.9277385124453092
"CN(C(=O)c1ccc(C(=O)N2CCCC[C@H]2CCO)cc1)c1ccccc1
",3.3403,0.8665881188160001,2.4826963654247134
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccncc1)[C@@H]2Br
",2.4324,0.6238652314109999,4.361111236329622
"CCOc1ccc(N2C(=O)S/C(=C/C(C)=C\c3ccccc3)C2=O)cc1
",5.2725,0.652956939123,2.2528883252224965
"CCC1(CNC(=O)NCCc2ccc(O)c(OC)c2)CCC1
",2.8228,0.720334909442,2.2994083508815866
"CC[C@H]1CC[C@@](C[NH3+])([C@]2(O)CCC[C@H](C)C2)C1
",2.366,0.78208362404,4.781507537107776
"CCOC(=O)CN/C=C/C(=O)C(F)(F)F
",0.7842,0.563798360806,2.7713591543068747
"COCCN1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O
",1.254,0.80984625962,2.0267766966316803
"CC(C)(C)c1cc2nc(-c3ccccc3F)cc(C(=O)N[C@H]3CCCCNC3=O)n2n1
",3.2314,0.666426372486,3.117220037121225
"CC(C)C[C@H](Nc1cc(-n2ccnc2)ncn1)C(=O)Nc1nccs1
",2.5841,0.67271248286,3.1556408455575387
"COc1ccccc1S(=O)(=O)Nc1ccc(N(C)C)[nH+]c1
",1.3761,0.915079217524,3.065418156241188
"C[C@H](NC(=O)c1n[nH]c2ccccc12)c1ccc(Br)cc1
",3.8164,0.73561294799,2.3837143836592207
"CCN(Cc1cccc(Cl)c1)C(=O)N[C@H]1CCCC[C@@H]1[S@@](=O)CC
",3.9513,0.795549263341,3.5259549044969334
"COC(=O)[C@@H](C)[C@@H](NC(=O)c1ccc(C)nc1)c1ccccc1
",2.67022,0.858532986448,2.782771606431828
"CC1CCC2(CC1)CC(=O)N(CN1CCC(O)(C(F)(F)F)CC1)C2=O
",2.2885,0.767372973388,3.5139393749693038
"Cc1ccccc1OCC(=O)NNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
",1.20592,0.605578170654,2.5278887220908977
"Clc1ccccc1CSc1ccc(-c2cccnc2)nn1
",4.4843,0.636510275535,2.101578608025221
"COCC(C)(C)c1cc(NC(=O)N(C)C)no1
",1.6921,0.8776363967470001,2.824183504917478
"CC(C)CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1
",3.4195,0.581694100462,2.2830446927402246
"COc1ccc(F)c(C[C@]2(CCC(=O)N(C)[C@H]3CCOC3)CCC(=O)N2)c1
",2.0531,0.792229334656,3.5235663226239518
"CN1C[C@H](NC(=O)c2ccc(F)c(Br)c2)CC1=O
",1.5487,0.908430728551,2.6148698312911787
"Cc1cccc(CSc2ncc(CO)n2C)n1
",1.90812,0.846017786577,2.4897117741482493
"O=S(=O)(NCc1cccnc1-n1cccn1)N1CCCCC1
",1.0876,0.905558218813,2.4136769629559875
"O=C(NCc1ccsc1)NC[C@H](O)c1ccsc1
",2.3424,0.7888943022499999,2.8614229347810958
"CC(C)OC[C@@H](O)C[NH+](C)Cc1ccccc1Cl
",1.1406,0.7906144931810001,4.064761967063723
"Cc1ccc2c(c1)=[NH+][C@H](/C(C#N)=C/c1cccc(F)c1)[NH+]=2
",-1.5186,0.68303609631,4.481893614428451
"O=C1CCCN1C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1
",1.8166,0.57895650706,2.7825124647100417
"O=C1C[C@@H]([NH2+][C@@H]2CCCc3nc(-c4ccccc4)sc32)CN1C1CC1
",2.5142,0.915888444213,4.082037251668355
"Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2Cc1cccc(Cl)c1
",2.4397,0.497863364869,2.5243118167946257
"C[C@H](C1CC1)N(C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1)C1CC1
",4.7917,0.69662683817,3.3289210791065083
"CCCSC1=NC(=O)[C@@H]2C(=N1)N=C1CCCC([O-])=C1[C@@H]2c1ccc(Cl)cc1
",3.7306,0.75288624831,4.3766726741671445
"c1cncc(CN2CCc3[nH]c[nH+]c3[C@H]2c2cccn2-c2nccs2)c1
",2.6187,0.6043191925060001,4.0161313769510665
"CCN(CC)c1ccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F
",2.5842,0.866075338624,3.141964331503956
"CC(C)CNC(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1
",3.212,0.822612503046,2.603191213600537
"CCOc1ccc(C(=O)Nc2ccc(F)cc2)c(OCC)c1
",3.8754,0.852350928066,1.640231297633406
"C[C@H]1[NH2+]CCC[C@@H]1C(=O)N1CC[C@H]([NH+]2CCCCC2)C1
",-0.982,0.704665502847,5.703512122906548
"CC(C)[C@H](C[NH2+]C(C1CC1)C1CC1)[NH+]1CCCC1
",0.4417,0.669969593218,5.4783591122958875
"Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N1CCC([NH+]2CCCCC2)CC1
",2.91692,0.790972824211,3.5689203651754826
"COc1cc(OC)c([C@H]([NH3+])c2ccccc2)cc1OC
",2.0437,0.911715606812,2.8288468882888185
"CC1CCN(C(=O)N2CCC[C@@H](O)C2)CC1
",1.295,0.683958184583,2.6120392385753832
"C[C@@H](OC(=O)c1cc[nH]n1)C(=O)N1c2ccccc2Sc2ccccc21
",3.7845,0.693574457669,3.2185214834599423
"COCCN(C(=O)c1cc(C(C)C)nn1C)[C@H]1CCS(=O)(=O)C1
",0.8192,0.7759496619509999,3.1733922235457976
"CCc1sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])nc1-c1ccccc1
",3.4235,0.785755743627,3.545247699142169
"CS[C@H](C)C(=O)[C@@H](C#N)c1nc(C(C)C)cs1
",3.19428,0.81045525133,3.7908406268370114
"CCN[C@H]1CC[NH+](Cc2cccc(F)c2)C1
",0.5924,0.7780786750990001,4.396304326364853
"CCCC[NH+]([C@@H]1CCC[C@H](C)C1)[C@@H]1CCS(=O)(=O)C1
",1.4372,0.8396374296539999,5.012226278991227
"NC(=S)N/N=C/c1ccc(I)cn1
",0.8533,0.373778873666,2.8508820577011336
"O=C(Nc1ccc(F)cc1)C(=O)N1CCO[C@H](c2cccc(F)c2)C1
",2.5034,0.8492926410100001,2.602660265925902
"CC[C@@H]1CN(C(=O)N[C@@H](c2ccccn2)c2ccccc2OC)CCS1
",3.7166,0.845812566577,3.3526730729216547
"C[C@@H]([NH2+]Cc1ccn[nH]1)c1ccc(Cl)s1
",1.9492,0.850726764047,4.249743882030968
"O=C(NC[C@@H]1C[C@H](F)C[NH2+]1)c1ccc2ncsc2c1
",0.6999,0.884494689936,4.254591100409084
"O=C(NCc1nc(-c2cccs2)no1)c1ccc(-n2cccc2)nc1
",2.9138,0.592284109332,2.442640841166249
"CCOc1ccc(C(=O)NCc2nnc3ccccn23)cc1[N+](=O)[O-]
",1.9662,0.5446978592189999,2.1966007486360137
"Cc1cc(=O)n(CC(=O)Nc2ccccc2F)cc1N
",1.51672,0.899609920445,2.092465725461368
"O=C(N/N=C/c1c(F)cccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",3.0594,0.487967081485,2.3508840416065078
"CCC1(CC)[C@@H](NC(=O)N(C)[C@@H]2CC[NH+](C)[C@H](C)C2)[C@H](C)[C@@H]1OC
",1.5331,0.804770188425,5.539409657471295
"NC(=O)CC1CCN(c2cc(C(=O)NC3CC3)c3ccccc3n2)CC1
",2.2188,0.865812999452,2.207714312748484
"CCOC(=O)N1CCN(C[C@@H]2C=NN=C2c2ccc(-c3ccccc3)cc2)CC1
",3.5324,0.766426105281,3.0189989426668284
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)Cn2cnc3ccccc3c2=O)C1
",-0.4217,0.835418053048,3.7403355931182194
"O=C(N[C@H]1CCCOC1)c1cc(C2CC[NH+](CCCc3ccccc3)CC2)no1
",1.9785,0.752396627306,3.927024521957579
"CCOC(=O)C1(C)CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",3.9234,0.748827754465,2.552417688606587
"Cc1ccc2c(c1)S[C@@H](C(=O)N[C@@H](C)Cn1cc[nH+]c1)C2
",1.83232,0.942854477401,4.336960742351701
"Cc1ccc([C@H](C)NC(=O)c2cc(C)c(C#CCN)s2)s1
",3.22764,0.8404763285369999,3.359466054746754
"C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CC/C(=C\CO)CO
",3.6712,0.657983304536,4.430839183444053
"N#C/C(=C\C1=c2ccccc2=[NH+]C1)C(=O)N[C@H]1CCS(=O)(=O)C1
",-2.69562,0.489348896046,4.161368761052956
"COc1ccc(OC)c(NC(=O)c2oc3cc(OC)ccc3c2C)c1
",4.01932,0.731761854781,1.9466158515612584
"Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)CCC(C)C
",1.46274,0.8245305722149999,2.956103351183037
"COC(=O)c1ccc(CN2CC(c3nc(-c4cccnc4)no3)C2)cc1
",2.5176,0.6530765566,2.1678522586944293
"CCOC(=O)[C@H](C)N1CCN(CC(=O)N2CCCc3ccccc32)CC1
",1.535,0.7536384501960001,2.596078714229174
"CCc1cccc(NC(=O)C(=O)N[C@H](C)C(=O)NCc2ccco2)c1
",1.6016,0.699750332362,2.5303439774256717
"CCOc1ccccc1[C@@H](C)[NH2+]CC1(N2CCCCC2)CCOCC1
",2.7448,0.819825647256,3.613184444082304
"COc1ccc(-c2nc(NC(=O)C(C)(C)C)sc2C)cc1OC
",4.12032,0.878794111011,2.121809003743065
"CCCN1C(=O)C(=O)N(CN2CCc3ccccc3C2)C1=O
",1.203,0.626774664878,2.2955853919262115
"Cn1nc(C2CC2)cc1C(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1
",4.2124,0.666642045527,2.846960296474455
"C[C@@H]1OCC[C@H]1C(=O)NCC[NH3+]
",-1.2305,0.591777788245,4.394722039970726
"CCOC(=O)c1csc(NC(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)n1
",2.45902,0.579931070437,2.6322025800068922
"CCOc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)cc1
",3.86356,0.6960713314229999,2.1958644233764826
"CC(C)N(CCO)c1ncnc2c1CCCCC2
",1.9526,0.833307852025,2.609215425991916
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCNC3=O)cc2)cc1C(=O)[O-]
",0.68892,0.812129864916,2.536556412540584
"CCc1c(C)sc(NC(=O)C[C@H](NC(C)=O)c2ccc(C)cc2)c1C#N
",4.00502,0.7785459711830001,2.812350761899813
"Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(Cc4csc(C)n4)o3)c2C)cc1
",5.1162800000000015,0.282970519821,2.5598065214259726
"COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(Cc3ccccc3Cl)nc12
",3.631,0.397443867723,2.4946449309144096
"Cc1cc(OCC(=O)Nc2ccc(C)c(C)c2)nc(N2CCCCCC2)n1
",3.79976,0.842984883656,2.1602066811187406
"CCN(Cc1ccoc1)C(=O)c1ccc(Br)cc1[N+](=O)[O-]
",3.6126,0.592298065504,2.4005998538539206
"CC[NH2+][C@H](C)c1ccnc(OC2CCC(C)CC2)c1
",2.6834,0.883100601544,3.796644322136183
"O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)n1cc(Cl)cn1
",-0.2798,0.762713122696,5.273980553915165
"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl
",3.2989,0.8299594072319999,2.186429657080005
"COCCN(C)C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
",4.2067,0.7247368801899999,2.179274206704949
"CCS[C@H](CC(C)=O)c1ccc(Cl)c(Cl)c1
",4.7667,0.736954232696,2.9326773065539147
"Cc1cc(C)cc(OCCOC(=O)c2cncc(Br)c2)c1
",3.69674,0.592653789171,2.102175302309613
"O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccnc1
",3.1345,0.731204596505,1.885102720232892
"C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C[C@H](C)O1
",2.1106,0.824943775046,2.793869676777493
"CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccn(C)n3)[C@H]2SC1
",-1.5425,0.716322384022,3.8471235560293664
"COc1cc2c(cc1OC)CN(C(=O)c1cccs1)CC2
",2.9638,0.8664342106910001,2.031279005047555
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccnc1Cl
",4.74322,0.649929238667,2.267876432003796
"O=C1O[C@@H](CCl)CN1C1CCCC1
",1.9886,0.64617452128,3.0557145464999103
"N#Cc1ccc(OCc2ncc(-c3ccccc3)o2)c(Cl)c1
",4.44568,0.683402649984,2.0860834533406045
"C[C@@H](NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1Cl
",2.4311,0.7510778535870001,3.56329010276151
"CCC(=O)N1CCC[C@H](C(=O)N2CCCc3cc(OC)ccc3C2)C1
",2.6186,0.844274444981,2.602650515113336
"Cc1ncc([C@H](C)[NH2+][C@H]2CCCNC2=O)s1
",0.35452,0.818902910978,4.636291751114017
"CCSCC[C@H](C)NC(=O)N(C)Cc1nc(C)cs1
",3.12462,0.7767105798880001,3.1103440262781947
"O=C(/C=C/c1ccc2c(c1)CCO2)N1CCC[C@@H]1c1nnc2ccccn12
",3.0411,0.666234055409,3.0296301866035344
"O=C1ON=C(CCl)/C1=C/c1cccc2[nH]ccc12
",2.7029,0.510442185824,2.9682257810215003
"Cc1cc(C)c(NC(=O)CCCN(C)S(=O)(=O)c2cccs2)c(C)c1
",3.71276,0.7737462458519999,2.2417152633259647
"Cc1ccccc1NC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
",3.05534,0.599431653322,2.2737850216027558
"CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1
",1.7258,0.74900100849,2.2775324215212263
"C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1C(=O)[C@]1(C)CCCO1
",-0.4044,0.701611802957,5.376812549382737
"C[C@H]1CCN(C(=O)COc2ccccc2Br)C[C@H]1O
",2.0572,0.928169542359,2.840204062541293
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)CCC(=O)c1ccc3c(c1)CCCC3)CC2
",1.8063,0.843066474862,4.831194907068065
"C=CCn1c(C)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1
",3.16532,0.603326536214,2.1481448210507565
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2nncn2c1
",1.1909,0.8714098086419999,3.2295857538315644
"CSCCc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1
",3.9668,0.7767419857469999,1.9812836433098155
"C[NH2+][C@]1(CO)CCC[C@@H]1CCOc1ccc(C)cc1
",1.48832,0.825459373874,3.8792040141619992
"C[C@H]1CCN(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
",2.4373,0.8086427762139999,2.9050912483370577
"COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2ccc(F)c(F)c2)C1
",1.9681,0.8385109515829999,2.855376219615845
"C[C@@H](C#N)CN(C)C(=O)C1CCC(C[NH3+])CC1
",0.65278,0.7950176011390001,3.667229853428811
"Cc1cc([C@H]2CCCCC[NH+]2Cc2cccnc2)no1
",2.07822,0.934018959813,4.364660479240566
"CC[NH2+]C[C@H]1CC[NH+](C(C)(C)C)C1
",-0.727,0.605923047316,6.2448107180822054
"CC(=O)N(C)Cc1cccc(NC(=O)NCc2cccc(O)c2)c1
",2.6922,0.7861282124869999,1.9783182230485716
"OC1=N/C(=N\c2ccccc2)S/C1=C\c1cccs1
",4.48,0.84584986579,2.70130498748056
"CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)[NH+](C)C)ccc21
",0.8976,0.6601501655659999,3.5609012616713542
"CCC(=O)Nc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1
",3.2914,0.786592482789,2.097541963476136
"Cc1cccc(CCNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c1
",1.60002,0.8752225394299998,2.585496155153262
"CO[C@H](CNC(=O)CCn1c(C)csc1=O)c1ccc(F)cc1
",2.25132,0.844178015194,2.8283267381239625
"N#Cc1ccc(OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
",3.79408,0.584938870273,2.261684059004013
"Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccco2)o1
",3.50792,0.703368136782,2.175764947799008
"Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(F)cc1
",2.9666,0.436322667249,2.207723573220788
"O=C(COc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2c1)Nc1cccnc1
",4.1507,0.482592530349,2.3062357500906057
"Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ncccn3)CC2)cc1C(N)=O
",-0.0466,0.752817070422,2.4541247310687897
"Cc1ccccc1C[NH2+][C@H](C)c1cccc(-n2cncn2)c1
",2.40032,0.785232078449,3.4256906107984233
"COc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(OC)c1
",2.88294,0.832135023955,2.2821168276586565
"CCC[NH2+]Cc1sc(N(C)C2CCCCC2)nc1C(C)C
",3.5088,0.7640350316269999,3.6390889920097447
"C[NH2+][C@H](c1ccc(Cl)cc1F)C(C)(C)OC
",2.1384,0.868736845523,3.857314183630328
"Cc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1
",4.71644,0.262144169219,2.549481092423017
"Cc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccccc4Cl)=NC(=O)[C@H]32)cc1
",3.56732,0.719184068945,3.6369455458016495
"[NH3+]CCCOC1CC[NH+](C[C@@H]2COc3ccccc32)CC1
",-0.1415,0.7398024946330001,4.677185649167906
"CCCOCC[C@@H]1CCC[C@]1(C#N)NC1CC1
",2.61758,0.6889824319769999,3.861840242221628
"COC(=O)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2C)s1
",2.1943200000000003,0.846682499783,1.9970656648790648
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N1CCC[C@H]1c1ccco1
",1.58892,0.855614632778,3.1270676774352086
"CCOC[C@@H](C)N[C@H]1CCN(C2CCCCC2)C1=O
",1.9346,0.804790433511,3.1580270910850765
"CC(C)c1cccc(N2C[C@@H](C(=O)NCC(C)(C)C[NH+](C)C)CC2=O)c1
",1.4498,0.781086823757,3.5373501428006016
"[NH3+][C@@H]1Cc2ccccc2[C@H]1NC(=O)NC1CCCC1
",1.1361,0.742371630594,3.4848255060034905
"CCCCOS(C)(=O)=O
",0.7627,0.448404012835,2.113777171105156
"Cc1nc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c(C)s1
",3.631580000000001,0.754545192701,2.412453242865606
"C[C@H](NC(=O)c1ccc(C[NH+](C)C)cc1)c1ccccc1Br
",2.5846,0.8403464757269999,3.1616907408425585
"O=[S@](CCc1ccccc1)Cc1cc(Cl)c2c(c1)OCCO2
",3.6026,0.815420732835,2.8698086396445763
"Cc1ccc2nc(N3CCC[C@@H](C(=O)N4CCN(c5ccccc5F)CC4)C3)sc2c1
",4.3090199999999985,0.585763733656,2.6980975437525263
"CC(C)[NH+]1CCCN(C(=O)CCNC(=O)c2ccc(F)cc2Cl)CC1
",1.1246,0.826445542439,3.587248621477272
"COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C)cc1
",3.16412,0.681307277828,1.6319234612809763
"COc1ccc(CCN2C(=O)/C(=C/c3c[nH]c4cc(OC)ccc34)SC2=S)cc1
",4.629,0.441462300598,2.3233323914007435
"O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
",4.5193,0.628184923837,1.8859263734701115
"COc1ccc(F)c(N2CCC[C@H]([NH3+])C2=O)c1
",0.5716,0.835719967574,3.2512871650348742
"CNC(=O)[C@H](C)Oc1cc([N+](=O)[O-])c(C(=O)[O-])cc1OC
",-0.5198,0.573720872847,3.105979698344536
"C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)/C(=C/c2ccco2)SC1=S
",2.1554,0.544528483235,2.856547978219384
"Nc1cccnc1Nc1ccc2c(c1)Cc1ccccc1-2
",3.9786,0.560371773462,2.110540642764676
"CCOc1ccccc1NC(=O)c1nc2ncccn2n1
",1.7753,0.794624318546,2.2172289924372137
"C[C@@H]1CCN(C(=O)OCCO)C1
",0.4571,0.6732297252399999,2.534020856103419
"CCOc1ccccc1-c1cccc(C(=O)OCc2nc(C)c(C)o2)c1
",4.71414,0.575076524341,2.127081048715219
"O=[N+]([O-])c1c(NCCc2cccs2)ncnc1OC1CCCCC1
",3.8124,0.585686412139,2.531962913880127
"COc1ccc([C@H]2[C@@H]3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1
",3.7337,0.64534742445,3.586041978290437
"CCCC(=O)Oc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
",3.84298,0.6089393298269999,3.129504221975629
"C[C@@H]1CCC[C@@]([C@H](N)c2cccs2)([NH+](C)C)C1
",1.8413,0.851526844076,4.702561758049159
"CC(C)c1ccc(Oc2nc3cc(N)ccc3[nH]2)cc1
",4.0608,0.6774275316189999,2.2252234876991306
"Cc1cccc(N2CCN(C(=O)CN3CCSC3=O)CC2)c1C
",2.1208400000000003,0.853077568989,2.251552790725313
"Cc1c([C@@H](C)[NH2+][C@@H](C)CCN2CCOCC2)cnn1-c1cccc(Cl)c1
",2.5693200000000003,0.804432806303,3.7682913515079335
"O=S(=O)(N1CCCCC1)N1CCOC2(CCCC2)C1
",1.3621,0.7790911305429999,3.0971906158424787
"O=C(CCc1ccsc1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.9207,0.7637546497679999,2.712160943440704
"CC(C)(C)Cc1nc(-c2cccc(C(=O)NC[C@@H]3CCC[C@H]3O)c2)no1
",3.216,0.844535406921,3.1193402678637003
"Cc1ccc(C)c(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)n2)c1
",4.91984,0.499299553553,2.3693841693460933
"CC(C)CNC(=O)CN1CCn2cccc2[C@@H]1c1ccc(Cl)cc1
",3.3187,0.8861260378460001,2.720462119253268
"COc1ccc(Cl)c2c1ncc1c(=O)n(-c3ccccc3)[nH]c12
",3.529,0.598809409489,2.4010229897570508
"NC(=O)NC[C@@H]1CCCC[NH+]1Cc1cc2ccccc2s1
",1.507,0.795216162969,4.352160565806935
"CCc1ccc(CN(C)C(=O)NCc2ccc(NC(=O)C(C)C)cc2)cc1
",4.1851,0.7406457588619999,1.9162404233764825
"C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(C#N)cc1
",2.53988,0.805741950049,2.2968183246624236
"CS[C@H](C)C(=O)N1CCC[C@H]1[C@@H]1CCC[NH+]1C
",0.406,0.808895565363,5.039567438908105
"Cc1cccc2nnc(N3CCC(C(=O)N4CCC(C)CC4)CC3)n12
",2.51262,0.841020525422,2.4467646977151034
"CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1
",4.3711,0.554106267812,2.1639103626733167
"CN(C)c1ccc(F)c(C(=O)[O-])c1
",0.2552,0.674147120879,2.647394953628736
"COC(OC)c1cncc(I)c1
",1.9776,0.6292965496190001,2.9800142886805645
"CCCCN(C)C(=O)Nc1cccc(C)c1
",3.25882,0.815981100218,1.7331460277958843
"CS(=O)(=O)CCC(=O)NC1(c2ccc(F)cc2F)CCCC1
",2.285,0.901915243593,2.5452233571867566
"O=C1CCc2cc(C(=O)Nc3ccc4c(c3)COC4)ccc2N1
",2.8538,0.889618222694,2.280830014076015
"NC(=O)[C@H]1CCN(C(=O)CCOc2ccc(Cl)cc2)C1
",1.4427,0.902514903846,2.2995455146624444
"Cc1nc(-c2cccnc2)sc1[C@@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1
",1.17082,0.830202337275,4.392489850806111
"CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(Cl)ccc(Cl)c21
",3.7173,0.497241884633,2.5359875411809667
"CCOc1cc([C@@H]2NC(=O)c3ccccc3N2C)cc(Br)c1O
",3.4318,0.8427773458329999,2.9237224112008846
"O=C(c1ccc(Cl)nc1)N1CCCCCC1
",2.7512,0.701450902783,1.8059424552814427
"CN1C(=O)C[C@H](C(=O)[O-])C12CC[NH+](Cc1ccc(Cl)c(F)c1)CC2
",-0.3752,0.834419856971,5.0794641206539115
"Cc1c(C(=O)CC[NH+](C)C)cnn1-c1ncccn1
",-0.31198000000000004,0.775320510167,3.4371894369933127
"CCCN(CC)C(=O)[C@H]1C[C@@H](C)Nc2ccccc21
",3.2328,0.886942636133,3.1227727127589984
"COc1ccc(F)cc1NC(=O)C(=O)NC[C@H]1CCO[C@@H]1C(C)C
",1.9501,0.809285365961,3.210144051783677
"CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1
",3.4556,0.582759542365,2.313901734708038
"COc1ccc(C[NH+]2CCC(OC(C)=O)CC2)c(O)c1
",0.5112,0.8049126701739999,3.572479806380448
"CC(C)c1ccc(-c2nnc(S[C@@H]3CCCC[C@H]3O)o2)cc1
",4.2556,0.8756797478980001,3.1252187208645315
"O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)NC[C@@H]1CCCO1
",2.5677,0.605443598833,3.3871559822439306
"O=C(C[C@@H]1C=CCC1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
",3.3345,0.601479352182,2.9211695666200264
"O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
",1.7088,0.7400220418000001,3.341444819816094
"C[NH+](CC(=O)Nc1nc(C[NH+]2CCCC2)cs1)C[C@@H]1CCCO1
",-1.046,0.624483762174,5.265511567683263
"CCN1C(=O)/C(=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)c2ccccc21
",3.58582,0.6654844348,2.3094237202328927
"CCN(CC(=O)Nc1ccccc1OC)C(=O)[C@H]1C[C@@H]1C
",2.1382,0.876101178644,2.6594406613800405
"COc1ccc(F)c(NC(=O)NCCc2ccccc2Cl)c1
",3.8519,0.850263375638,1.7837064837376264
"COc1ccc(Cn2c(N)nc3c(C)nn(C)c32)cn1
",1.11232,0.7819194442209999,2.7330715646222075
"C=CCN(CCO)C(=O)N[C@@H]1CCC[C@@H](CC)C1
",2.1451,0.716091229082,3.232871932526833
"Cc1ccc(F)c(N[C@H]2CCOC3(CCCC3)C2)c1
",4.03782,0.8377830520239999,3.339728651796801
"C[C@@H]1C[NH+]2CCC[C@H]2CN1Cc1cn(CC(=O)NC[C@@H]2CCCO2)c2ccccc12
",1.1879,0.760144325397,4.5003571506300215
"C[C@H](C(=O)Nc1cccc(N2CCCC2=O)c1)[NH+]1CC[C@H](c2ccccc2)C1
",2.2128,0.840557527855,3.9337247976124914
"CCc1nn(-c2cc(Oc3ccccc3C)ncn2)c(N)c1C#N
",2.7793,0.7879124055969999,2.595514025709475
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C
",5.62564,0.416202450563,2.375100381924076
"CCCCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.2527,0.473028056039,1.7951416426324176
"O=C1OCC[C@H]1Sc1nnc(-c2ccccn2)o1
",1.5392,0.7842074786579999,3.0594964359533625
"O=C1C[C@@H](c2cc(=O)n3nc(-c4cccc(Cl)c4)cc3[nH]2)CN1Cc1ccccc1
",3.8591,0.529307708982,3.184539968379036
"O=C(Nc1ccc(Br)c(F)c1)C(=O)N1CCC[C@H](O)C1
",1.51,0.765705243925,2.6714451600170896
"N#Cc1ccc(OCCCn2cnc3ccccc3c2=O)cc1
",2.73728,0.676222982612,1.9463276030542005
"COC(=O)[C@@]1(F)CCN(C(=O)/C=C/c2cccc3cccnc23)C1
",2.3616,0.641522802968,3.1656526169908243
"C#CCOc1ccc(Br)cc1CN1C[C@H](CO)OC[C@@H]1C
",2.0427,0.826073052498,3.4422002990661733
"C=CCc1cccc(/C=N\NC(=O)[C@@H](C)Nc2ccc(C)cc2)c1O
",3.37982,0.4038771059920001,2.8206384829201774
"O=C(NCC[C@@H](O)c1cccs1)c1cc(-c2ccco2)on1
",2.8496,0.724055623169,2.9407766684907317
"COCCNC(=O)[C@H](C)Sc1ncn(-c2ccccc2)n1
",1.5105,0.626067511802,2.6578497682746054
"O=C(OCc1ccc(-n2ccnc2)nc1)[C@@H]1CC(=O)N(CC2CC2)C1
",1.569,0.752884920247,2.98499084555754
"O=C1NC2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2ccccc2)N1
",2.4761,0.903112087591,2.714529307096001
"N#CCCn1cc(CO)c(-c2ccc(Cl)cc2)n1
",2.60948,0.917555551393,2.3125412178471176
"CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NS(=O)(=O)c4ccc(F)cc4)C[NH+]32)CC1
",-1.8176,0.484740974473,4.477909440707347
"Cc1[nH]c2ccc(C(=O)N3C[C@@H](C(N)=O)CC[C@H]3C)cc2c1C
",2.51074,0.8919914867479999,3.048371400387872
"COCC[NH+](Cc1ccc(C)o1)Cc1cccn1C
",1.15802,0.822879542083,4.15708534777721
"CC[NH2+][C@H]1CCN(Cc2ccc(OC)nc2)[C@H](C)[C@@H]1C
",1.2724,0.89206858312,4.315174135032352
"Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C
",5.16486,0.25907214137400003,2.412840536181584
"C[C@H]1CC[NH+](Cc2ccccc2)[C@H](C)C1=O
",1.0689,0.798170020298,4.463730001802434
"CC(C)c1csc(NC(=O)c2cccc(Cl)c2Cl)n1
",4.8256,0.8429834274019999,2.103628529323334
"Cc1cccc([C@@H]2C=NN=C2C2CC[NH+](Cc3cccc4c3OCO4)CC2)c1
",2.74282,0.8873483816700001,4.395821088241892
"COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1OC
",2.4588,0.784710687362,2.138282034712516
"C[C@@H](CNC(=O)CN1CCS(=O)(=O)CC1)[NH+]1CCc2sccc2C1
",-1.0758,0.726112536342,4.430429654416337
"Cc1noc(C)c1CCCNC(=O)Cn1ncc2ccccc2c1=O
",1.7503400000000002,0.695729937229,2.277760661962125
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1C
",3.73034,0.86378447604,1.82452854109696
"O=C(Cc1c(F)cccc1F)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1
",1.3608,0.8472990551880001,3.2341806657884837
"C[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)c1ccco1
",2.3080000000000003,0.849951185817,2.8659800428170445
"Cc1cc(C)n2nc(C(=O)Nc3ccnn3C3CCCC3)nc2n1
",2.30504,0.799063091752,2.613203372551892
"CCCN(CC[NH+](C)C)C(=O)c1cc(F)cc([N+](=O)[O-])c1N
",0.3128,0.440250024332,3.4366037285395423
"CC[C@H](CCO)CNC(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",2.3196,0.692305837093,3.5654894850387717
"O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\Nc1cc(Cl)ccc1O
",3.2778,0.416041233877,2.335937181771353
"CSc1ccccc1NC(=O)Nc1ccccc1C(F)(F)F
",5.0713,0.7418447036460001,1.9459069637441344
"O=C(CCc1ccsc1)NCc1nc2ccccc2[nH]1
",2.8734,0.7511885721889999,2.131147868403172
"Cc1cc(C)cc(C(=O)Nc2onc3c2CSC3)c1
",3.29054,0.8969980149779999,2.660082276857852
"O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)Nc1ccc(Cl)cc1
",4.0429,0.5796061672730001,2.0150061303124343
"C[C@@H]1C[C@@](C[NH3+])(Nc2ccccc2F)CS1
",1.7437,0.852379884402,4.216294828037095
"O=C(NCc1ccccc1-n1cccn1)N(Cc1ccco1)Cc1ccco1
",3.9703,0.5111264702220001,2.437749898694172
"CCOc1ccc2[nH]c([C@@H]([NH3+])CCOC)nc2n1
",0.6761,0.803809129395,3.729030714105844
"C=CCNC(=S)Nc1cc(Cl)c(OC)cc1OC
",2.8296,0.639120223088,2.180601611235243
"CCOC(=O)[C@@H](F)Sc1ccc(F)cc1N
",2.3587,0.504323680969,3.08115315628558
"CC(=O)NC[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)C1
",2.1068,0.89661509173,2.8733447510843764
"N#C[C@@H]1CCCC[C@H]1[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",0.49538,0.823561712024,4.832347246231533
"Cc1c(I)cccc1C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.39502,0.7802357796439999,4.094455296213281
"CCc1ccccc1NC(=O)COc1cccc(N2CCCC2=O)c1
",3.3933,0.860824705254,1.9204089284843349
"Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)cc1
",4.85122,0.486612587734,2.4735225813939903
"CCc1ccc(NC(=S)N2CCOCC2)cc1
",2.278,0.8155064503689999,1.852016032390008
"CNC(=O)C[C@H]1COCCN1S(=O)(=O)c1ccc(-c2cnco2)cc1
",0.8672,0.856547726309,3.0596106451241702
"CC1(C)[C@H]2OCC[C@@H]2[C@@H]1OC(=O)c1ccc(-c2nc(C3CC3)no2)cc1
",3.5843,0.76207239216,3.6516724296391785
"COC(=O)[C@]1(F)CCN(C(=O)Cc2cccc(O)c2)C1
",1.0483,0.8523981269230001,2.994971873303804
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCCCC[NH+]1CCC[C@H](C)C1
",2.30972,0.740801138124,4.419139766515476
"Cn1cc(C#N)cc1C(=O)N1CCN([C@H]2CCC[NH+](C)C2)CC1
",-0.66832,0.821510351305,4.3103945280294615
"COc1ccc(CCNC(=O)[C@@H]2C[C@@H]2C2CC2)cc1S(N)(=O)=O
",1.0474,0.7866560604899999,3.0689428289592997
"Brc1cccc(Oc2ccccc2)c1
",4.2414,0.741751445405,1.4019909046414814
"COc1ccc(NC(=O)/C(C#N)=C/c2cccc(O)c2)cc1Cl
",3.59988,0.646622878257,2.094603474896912
"Cc1ccccc1OCCCCSc1n[nH]c(N)n1
",2.64662,0.5990645786209999,2.2203476847832584
"O=C(C1=c2ccccc2=[NH+]C1)[C@@H](S[C@@H]1NN=NN1C1CCCC1)c1ccccc1
",1.0083,0.761771145933,4.632211524657216
"CCc1nc([C@H]2CCCN(C(=O)NC3CC3)C2)no1
",1.6834,0.908620446357,2.8578391939310546
"Cc1noc([C@H](C)N2CC[NH+](C/C=C/c3ccccc3)CC2)n1
",1.35292,0.914999465324,4.030632740563686
"CCC[C@H]1C(=O)NCCN1Cc1cn(Cc2ccccc2)nc1-c1cccnc1
",3.0939,0.6661037901300001,2.932665729997145
"COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1O
",3.4491400000000003,0.579304021779,2.7597723538437595
"CCC(CC)c1nnc(NC(=O)N2CCC(C(=O)N(CC)CC)CC2)s1
",3.554,0.764506396347,2.549475643309816
"Cc1cc2ncn(CC(=O)Nc3cccc(C#N)c3)c2cc1C
",3.16352,0.796277641083,2.1396268735655504
"COC(=O)c1sccc1NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1
",2.306,0.7259665006199999,2.840957158912108
"COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1C
",2.8395200000000003,0.8573759932439999,2.7392428001328923
"Cc1ccc(NC(=O)C2CC[NH+]([C@@H](C)C(=O)N(C)c3ccccc3)CC2)nc1
",1.67492,0.83486603639,3.6613400216190217
"CCOc1cc(C#N)ccc1OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
",4.64668,0.734592089924,2.2119958163078763
"COc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1
",3.2432,0.7524040376960001,2.8104195653017587
"CN(C)N(C(=O)[C@H]1CCOc2ccccc21)[C@H]1CCS(=O)(=O)C1
",1.045,0.7812799666850001,3.529648289124136
"COCCn1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cn1
",0.9815,0.545231862138,2.5461342754318945
"CCC[NH2+][C@@H]1[C@@H](CN2CCSC[C@@H]2C)CCC1(C)C
",2.2019,0.837791085838,4.9068457965388514
"Cc1nn(-c2ccccn2)c2c1C(=O)[C@@H](Br)C(C)(C)C2
",3.10422,0.74360042477,3.3946549502268795
"COc1ccccc1N1CCN(Cc2c(Cl)cccc2Cl)CC1
",4.3242,0.7818480047030001,1.809609703043764
"C[C@H](NC(=O)NCCOCC(F)(F)F)c1ccc(Cl)s1
",3.3406,0.771501786285,2.8919573278492567
"CCOCCO[C@@H](C)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
",1.78758,0.7073723925300001,2.755347933469628
"CC(=O)NCC(=O)NCCc1cccc(F)c1
",0.6205,0.804348180364,1.7417379402693598
"Cc1ccc(/C=C2\C(=[NH2+])N3N=C(c4cccnc4)SC3=NC2=O)o1
",0.8308200000000001,0.831319579947,3.3268782889398523
"Cc1ccc(C)c([C@H](C)[NH2+]Cc2cccc(C#N)c2)c1
",2.99972,0.8973335597769999,3.420663646530577
"CCc1ccc([C@@H]2[C@H](c3ccccc3)NCN2Cc2[nH]cc[nH+]2)nc1
",2.6315,0.751565338954,4.4101881501959665
"Cc1ccc([C@H]2C[C@@H](C)CCN2c2cc(Cl)nc(N)n2)o1
",3.59122,0.837323997726,3.4738188127558747
"CCc1ccc([C@@H](CO)NC(=O)Cc2cccs2)cc1
",2.7028,0.854907537989,2.4515063157035097
"C[NH2+]CC[C@H]1CCC(=O)N1Cc1cccc(OC(F)(F)F)c1
",1.6595,0.874442407695,3.5620579539573143
"C[C@H]1C[C@H]1c1ccc(CN(C(=O)c2c[nH]c(=O)c(Cl)c2)C2CC2)o1
",3.5495,0.878458027606,3.3909538419934666
"COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@@H](C)CO)cc3s2)cc1
",2.2163,0.539875476498,2.5840384262329104
"CC1CC(NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C1
",2.4341,0.667712004524,2.3528012512168246
"COC[C@@H](NC(=O)C1(c2cccc(F)c2)CC1)C(N)=O
",0.4738,0.810979398303,2.7976086099005397
"NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)cc1
",3.0504,0.390178498198,2.4132824417182146
"CCCC(=O)Nc1cccc(NC2C[C@@H](C)O[C@H](C)C2)c1C
",4.10152,0.828399953117,2.995272837239959
"O=C(CN1CCN(c2ncccn2)CC1)Nc1ccnn1C1CCCC1
",1.5489,0.8847159190680001,2.345679839114009
"COC(=O)Cc1nc(-c2cc(F)cc(Br)c2)no1
",2.3537,0.814377559558,2.32716004137653
"O=C([O-])/C=C/Nc1cc(Cl)ccc1Cl
",1.6689,0.8112567648819999,2.826721476380396
"Cc1ncccc1C(=O)N[C@H](C(N)=S)C(C)C
",1.43052,0.8025186935240001,2.650935806606068
"COc1cc(-c2n[nH]cc2C[NH+]2CCN(c3cccc(C)[nH+]3)CC2)cc(OC)c1OC
",1.13012,0.60112632213,4.329411223049243
"CCCCn1c(SCc2cn3c(C)cccc3n2)n[nH]c1=O
",2.61992,0.707502171925,2.5631607198241184
"CC[C@@H]1CN(Cc2cc(C)no2)CC[NH+]1C[C@@H](C)O
",-0.15708,0.804164352984,4.875537813955396
"CC(C)(C)[C@H](NC(=O)C[C@@H]1SC(N)=NC1=O)c1ccc(F)cc1
",2.3759,0.8838376135580001,3.2661716839752515
"O=C(NCc1cnn2cccnc12)[C@H](c1cccnc1)N1CCCC1
",1.5776,0.772366067352,3.0341021241438177
"O=Cc1c(-c2ccc(C(F)(F)F)cc2)noc1Cl
",3.8263,0.7581914991140001,2.5171705280327306
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)NCc2ccc([S@](C)=O)cc2)C1
",1.3166,0.718941983992,4.46790152517255
"CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc21
",1.7038,0.637762567759,2.1410469419104743
"Cc1cnc2c(c1)N(S(=O)(=O)c1c(C)nn(C)c1C)CCO2
",1.32806,0.842628392835,2.760127203340602
"NC(=O)c1cccc(C[NH2+]Cc2ccc3c(c2)OCCCO3)c1
",1.2104,0.881316841106,2.9666134813550045
"c1nc(N2CCOCC2)ncc1CN[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.3875,0.821375338384,4.545688389728938
"C[C@@H](Cc1ccsc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1
",1.5076,0.924167325991,3.4105659243039765
"C[C@H]1C[NH+](CC(=O)N2CCN(Cc3ccsc3)CC2)C[C@@H](C)S1
",0.8009999999999999,0.8810449406299999,4.4822920686587056
"Cc1ccccc1CC(=O)Nc1ccccc1OC[C@H]1CCCO1
",3.73402,0.854838375659,2.3323013694148718
"Fc1ccccc1SCCN1CCOC[C@@H]1C1CC1
",3.0286,0.761379604361,2.9093159305277934
"CC[NH2+]C[C@@H](Cc1cccc(C)c1)c1ccccc1F
",3.04372,0.822742050674,3.296512793436301
"O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1
",3.0223,0.77136551388,2.353549517450654
"COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)c1
",3.3299,0.5858378542379999,2.13811981587072
"C[C@@H](NC(=O)C1CCC1)C(=O)N(C)Cc1nc(C(F)(F)F)cs1
",2.4251,0.8879891478120001,2.9421681906775565
"Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)CCc1ccsc1
",3.3526800000000003,0.678913448079,2.9900529317655646
"COC(=O)c1sccc1C[NH+]1CCC(Oc2ccccc2)CC1
",2.161,0.856061362637,3.4054559612631565
"CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccccc1Cl
",3.8979,0.696758876771,1.9565658435205633
"CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc1
",4.743,0.77681587728,3.036282935812964
"N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCCc1ccccc1
",2.38208,0.638875143839,2.4112511493826894
"CNC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1C
",3.08324,0.6974023687119999,2.2555682930328302
"Cc1nc2nnc(-c3ccnc(Nc4cccc(C)c4C)n3)c(C)n2n1
",2.95358,0.603545571545,2.6310585954927657
"COc1ccc(C(=O)NNC(=O)c2ccco2)cc1Br
",2.1255,0.842963897165,1.9437616745123163
"O=C(NCCCn1cnc2ccccc21)c1c[nH]c2cccc(F)c12
",3.4768,0.536193988821,2.2716990760080438
"Cc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1
",4.6409,0.5734119687389999,2.4758935048124218
"C[C@@H](CCOc1ccccc1)C(=O)N1CCN(c2ccccc2O)CC1
",3.1460000000000004,0.854013603642,2.4525633296137883
"C[NH2+][C@H]1CCC[C@@H]1[C@H]1CCCCN1C(=O)OC(C)(C)C
",2.1379,0.84677971433,4.096195503663721
"C[C@H](Sc1nnc(-c2ccco2)n1C)c1ccccc1
",3.9284,0.658373239465,2.598057593101247
"Cc1nnc2n1CCC[C@@H]2NC(=O)NC1(c2ccccc2)CCC1
",2.80002,0.905567328771,3.0944910588558647
"CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(C)cccc4s3)CC2)cc1
",3.79522,0.625883940779,2.352347154910136
"NC(=O)NC1CCN(C(=O)c2ccccc2Cc2ccccc2)CC1
",2.5503,0.8977465184819999,1.966991620792028
"Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
",4.45032,0.6853053552670001,2.4154413404496875
"COc1cccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)c1
",3.4365,0.7567059459309999,2.2789635649437656
"c1ccc(-c2nnc3ccc(NC4CCCC4)nn23)cc1
",3.1458,0.7889877944339999,2.1387403237288733
"CCc1cc(CNC(=O)Cc2cccc(OC(F)F)c2)on1
",2.6973,0.850009022922,2.27295586339023
"CCC[NH2+][C@H](c1cc(Br)ccc1F)[C@H]1COCCO1
",2.0181,0.899210039032,4.270901450059434
"CCC[C@@H]1C[C@@H]1NC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1
",2.7589,0.8125388017290001,3.4739503104169462
"COc1ccc([C@@H](CNC(=O)[C@H]2CC=CCC2)[NH+](C)C)cc1
",1.3533,0.7877605448299999,3.85158752625269
"O=C1C[C@H](C(=O)N2CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1Br
",3.2995,0.5432034774669999,2.8120828789112267
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCS[C@@H]2COCC[C@@H]21
",2.86656,0.6010629017360001,3.835337758077383
"Cc1ccc(Br)cc1C(=O)N(CC1CC[NH2+]CC1)C1CC1
",2.3355200000000003,0.8884630321510001,3.3315612214751944
"O=C(Nc1cnn(-c2ccccc2F)c1)N[C@@H](CO)Cc1ccccc1
",2.7365,0.633547157074,2.5974199449984035
"COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C
",3.00414,0.48001503362,2.7873633838754444
"CCS(=O)(=O)CCN(C)C(=O)c1cccc2c3c([nH]c12)CC[C@@H](C)C3
",2.7994,0.883446725212,3.1261857452230912
"O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCC1
",3.2383,0.856195311765,1.9655848409604142
"Cn1c(SCc2ccccc2F)nnc1-c1ccncc1
",3.3085,0.681201135419,2.0554514388432654
"Cc1ccc(NC(=O)CSc2nc(=O)[nH]c3c2CCC3)c(C)c1
",2.60624,0.665858756316,2.3479688853998693
"Cc1ccc(O[C@@H](C)CNC(=O)N2CCC(C(=O)NC(C)C)CC2)cc1
",2.70852,0.8145921645980001,2.5477537142291737
"COC(=O)C1(NCc2ccc(Br)c(F)c2)CCCC1
",3.1636,0.849997286808,2.408315706949772
"CC[NH2+][C@H](C=C(C)C)Cc1ccccc1
",2.1472,0.710267691685,3.649450475437561
"COCCn1c(C)cc(/C=C(/C#N)C(=O)N2C[C@H](C)O[C@@H](C)C2)c1C
",2.29412,0.607556438151,3.4033962766482113
"N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
",3.5750800000000003,0.735877738307,1.981202478065878
"CS(=O)(=O)CC(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-2.6016,0.581127256504,3.4848127296829916
"C[NH+](CCn1cnnc1)Cc1ccc(SC(F)(F)F)cc1
",1.6049,0.8294621431899999,4.207184240243314
"Cc1nc2ccccc2nc1S[C@H](C)C(=O)Nc1cccc(C#N)c1
",3.9292,0.6985283404189999,2.622973158666966
"COC(=O)c1ccccc1CNc1cc(NC(=O)C(C)C)ccc1C
",3.98822,0.753104639041,1.9303682930328296
"Cc1c([C@@H](C)[NH2+][C@H]2c3ccccc3C[C@@H]2C)cnn1-c1ccccn1
",3.13362,0.786581004712,4.063576608784592
"CC[NH+]1CCC[C@H]1CN(Cc1ccccc1)C1=[NH+]CCCS1
",0.1293,0.826333061909,5.134688408100372
"CCOC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccccc4F)nc3c2)C1
",3.5499,0.643035293254,2.6935571046854534
"Cc1nc2c(s1)[C@H](N(C)C(=O)NCCn1cccc1)CCC2
",2.97202,0.932808294126,3.473905548985237
"Cc1nn(C)c(C)c1OCC(=O)NC[C@H](O)c1ccccc1F
",1.40464,0.85201550861,2.736963723014071
"O=C1NCC(=O)N(Cc2cccc(O)c2)[C@@H]1C1CC1
",0.6292,0.852525520097,2.8512068765628893
"CN(Cc1ccoc1)c1nc(-c2ccccn2)nc2c1cnn2C
",2.6547,0.573314551231,2.712977639154854
"Cc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1
",2.59422,0.795472005368,1.9738967910088492
"COC(=O)Cn1/c(=N\C(=O)Cc2cccc(C)c2)sc2cc3c(cc21)OCCO3
",2.62542,0.613834016164,2.550234152290457
"CC[NH+]1CCCC[C@H]1CNCc1cnc(-c2ccccn2)s1
",1.7519999999999998,0.8592874282940001,4.325874916976112
"CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(C(C)=O)c4)CC3)sc2n1
",3.1612,0.584548353275,2.4705412910149853
"Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)c1
",3.65164,0.754015165845,2.58257496315389
"C/C(=C/C(=O)NC[C@H](C)N1CC[NH+](C)CC1)c1ccc(F)cc1F
",0.7031,0.789448357324,3.9669093014828025
"COc1cccc(NC(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)c1
",3.9275,0.68302584209,2.201733132827989
"CC(=O)c1ccc(N[C@H](C)c2nnc3ccccn23)c([N+](=O)[O-])c1
",3.0132,0.434596883722,2.7899902951160382
"CC(=O)NCC(=O)NCCC1=CCCCC1
",1.1292,0.696557101979,2.2213053984252547
"Cc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccccn2)c1
",1.27032,0.776727917057,3.9126271222190914
"C[C@H]1CN(C[C@@H]2CN3CCC[C@@H]3CO2)CCC[NH2+]1
",-0.4928,0.749849507392,4.60637280150262
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H](N2CCOCC2)C1
",0.9431,0.80277231977,2.7463962459790348
"O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1
",4.3807,0.500990427175,2.6899469737080945
"COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CN1C[C@H](C)O[C@H](C)C1
",-0.3795,0.7418966596690001,3.519962593959706
"COc1ccccc1C[NH+]1CCN(Cc2sccc2OC)CC1
",1.666,0.8780274509270001,3.4839140554078174
"CC(C)COc1cccc(CNC(=O)[C@@H]2CCO[C@@H]2C)c1
",2.7626,0.871539569509,2.997687130878429
"Nc1c(C(=O)NCCc2ccccc2)nnn1-c1cccc(Cl)c1
",2.4754,0.7455406178370001,2.0299612320836644
"CCN1CC(=O)Nc2cc(C(=O)N3CCC[C@@H]3c3ccc(C)o3)ccc21
",3.34372,0.902023447747,3.0473136414641004
"O=C(CSc1ccncc1)NCc1ccncc1
",1.8851,0.838260354944,1.9973399542938013
"Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccccc1F)CC(=O)N2
",2.46022,0.5693100320319999,3.543784654059156
"Cc1cc(NC(=O)NC[C@@H]2CCCS2)c2ncccc2c1
",3.56032,0.889182718615,3.047515417707139
"CCc1onc(C)c1NC(=O)c1n[nH]c2c1CCC2
",2.00952,0.8881893396899999,2.8369438153193904
"COc1ccc(S(=O)(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)cc1
",4.1784,0.508482100651,1.9913102369703568
"CC[C@H](NC(=O)N1CCC(C(N)=O)CC1)c1ccc(C)cc1
",2.35302,0.896451941894,2.43762995900145
"CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)[C@@H]3CCCO3)cc2c1
",3.8598,0.666238758575,2.9490542053256132
"CN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1
",3.6015,0.6104495713629999,2.848277983806332
"Oc1cccc(C[NH2+]C[C@H]2C[C@@]23CCc2ccccc23)c1
",2.3597,0.8868545742720001,4.438319793419944
"CC[C@@H](OC1CCCC1)C(=O)NCc1cc(=O)[nH]c2ccccc12
",2.8821,0.849581708333,2.8354214936384743
"CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccc(F)cc4)CC3=O)cc2)CC1
",3.2379,0.7320367154880001,2.5885678902383717
"C[C@@H](NC(=O)CCC(C)(C)C)c1cccc(N2CCOC2=O)c1
",3.6467,0.8775607723200001,2.767240646090995
"CC[C@@H](C)C[C@H](C)NC(=O)CCN1CCCC1=O
",1.9398,0.7588660326800001,2.9687060800935523
"CCO[C@@H](C)C(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.7371,0.886326703935,3.086909567830632
"CCCn1ccc2ccc(NC(=O)NCCS(=O)(=O)CC)cc21
",2.6075,0.812466089725,2.337439051819988
"CC1(C)C(C(=O)NC[C@H](CCO)c2ccccc2)C1(C)C
",2.951,0.837779014568,2.82813405398889
"CCNC(=O)N1CC[C@H]([NH2+][C@H](C)C(C)(C)c2ccccc2)C1
",1.7199,0.8614802139409999,3.8652085245035153
"C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",3.6333,0.81769425635,2.7988970729216565
"CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1
",2.7652,0.827859883406,2.0087954413526568
"CSc1ncccc1C(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
",-0.2808,0.753229429928,3.451855344968105
"COC(=O)c1cc2c(C(=O)OC)cc1CSCc1cccc(n1)CSC2
",3.835,0.700596754611,4.717967743101914
"CC(=O)Nc1cccc(C(=O)NCCC2=CCCCC2)c1
",3.2653,0.802704514506,1.9949490050475556
"Cc1ccc(S(=O)(=O)NCc2nnc3n2CCCCC3)s1
",1.85292,0.936173936688,2.5058905435090932
"C[C@H](C(=O)Nc1ccc(Oc2ncccn2)cc1)S(C)(=O)=O
",1.6405,0.90628271563,2.6393729602624845
"C[C@@H](CNC(=O)Cc1cccs1)N1CCc2ccccc21
",2.858,0.913853356559,2.660817309258212
"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1oc2c(C)ccc(C)c2c1C
",3.77686,0.755312842541,3.314366912332438
"CC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCOCC1
",2.3606,0.912265561574,2.4631227711073773
"Cc1ccccc1-n1cnnc1SCC(=O)C12CC3CC(CC(C3)C1)C2
",4.45332,0.7008717254100001,3.666179454981549
"N#Cc1cccc(NCCCC(=O)[O-])c1
",0.5002800000000001,0.721096601415,2.585595756166553
"Cc1ccc(CN2C[C@@H](C(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)CC2=O)cc1
",2.46722,0.7586931339640001,2.540162893402876
"Oc1c([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccccn2)ccc2cccnc12
",5.8437,0.447864698824,2.8469272576094515
"C[C@H](O)CC(C)(C)CNC(=O)/C=C/c1cnc2ccccc2n1
",2.5563,0.802123488423,3.0722137573547323
"CC1CC[NH+]([C@@H](C)CNC(=O)c2cccc(CN3CC[NH+](C)CC3)c2)CC1
",-0.55,0.650913924473,4.560764896893245
"CC(C)Cc1noc(CN2C(=O)C(=O)N(C3CCCC3)C2=O)n1
",1.5015,0.608111109797,2.571499628743064
"CN(C)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1
",0.0442,0.625420525488,3.4365221952226843
"CS(=O)(=O)C[C@@H](NC(=O)N[C@H]1CCCSC1)c1ccccc1
",1.9671,0.862409242157,3.238821521289913
"O=S(=O)(c1ccccc1)N1CCCN(c2nc(C3CC3)no2)CC1
",1.848,0.8443834702680001,2.297806048137176
"NCc1c(C(F)(F)F)cncc1C(F)(F)F
",2.5779,0.76905617264,2.8449908768492698
"O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCc2ccccc21
",3.5985,0.4855682825330001,2.0838979241409064
"CC(C)Cc1ccc([C@H](O)Cc2cccc(F)c2F)cc1
",4.4394,0.8256860117810001,2.4246573014311057
"COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)Nc2nc(-c3ccccc3)nn21
",3.1291,0.6796880925290001,3.0070727309666365
"CS(=O)(=O)Cc1nc(CN2CCN(C(=O)C3CCCC3)CC2)cs1
",1.5221,0.7922549820579999,2.363208143356536
"CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1
",4.7202,0.536468859536,2.840363971034684
"O=c1[nH]cc(-c2nc(-c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1
",0.3483,0.696341566699,3.2067595874100467
"O=C(Cc1ccon1)Oc1ccc(-c2noc([C@H]3CCCO3)n2)cc1
",2.7242,0.513112704739,3.086758673000368
"CC[NH2+][C@H](C)c1ccc(Oc2cccc(Cl)c2)c(F)c1
",3.9157,0.8589972346670001,3.2644617234536533
"COC(=O)c1sccc1NC(=O)CCC1CCCC1
",3.4436,0.823364010771,2.0877976614732354
"Cc1cc(CN(C)C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)no1
",3.62702,0.7741689253499999,2.8205384600986165
"[NH3+]C[C@]1([C@H](O)c2ccccn2)CCc2ccccc2C1
",1.5322,0.89580444067,3.79930915073272
"C[C@H]1CCC[C@H](C)C1NC(=O)CCNC(=O)c1ccco1
",2.3404,0.875700707681,3.041800038309981
"COC(=O)[C@H]1CCN(C(=O)C2(Cc3ccccc3)CC2)c2ccccc21
",3.7028,0.76883107808,2.874470606121065
"O=C(CN[C@H](C1CCCC1)C(F)(F)F)N1CCCCCCC1
",3.4898,0.8407034568699999,2.9355291576346527
"N#CC1=C(N)N2C(=C(C#N)C1)Sc1ccccc12
",2.43146,0.7668276633329999,3.2700461952226836
"C[C@H]1C[C@H](C)CN(C(=O)C[NH+](C)CCO)C1
",-1.0021,0.6820771439219999,4.63262080681138
"CCSC[C@@H](C)N(C)C(=O)c1nc(Cl)ccc1Cl
",3.602,0.759682282356,3.20400984306512
"CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCc4ccccc4C3)cc2c1
",2.6922,0.362385433806,3.9431395711263857
"C[NH2+][C@@H](C)c1ccc(SCc2ccc(C(=O)[O-])cc2)cc1
",1.5966,0.8318444017190001,3.5536833275966386
"N#Cc1ccc(N2CCN(Cc3ccc(O)cc3O)CC2)c(F)c1
",2.43078,0.905793974333,2.1970400438090234
"CC(C)C[C@H](C[NH3+])C(=O)NCc1ccc(S(C)(=O)=O)cc1
",0.6105,0.786877252316,3.0289774605822988
"COCc1nc(N2C[C@H]3CC=CC[C@H]3C2)c2cnn(C)c2n1
",1.9121,0.815286365945,3.6182222579524432
"O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccnc1
",4.3324,0.545438857202,1.8793512782937185
"COc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1
",4.51241,0.628315919192,2.2047857451664883
"Cc1ccccc1[C@H]1C[C@H](c2ccc(F)cc2)Nc2nnnn21
",3.2669200000000003,0.7761083112360001,3.381541877671782
"O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
",4.2263,0.635138008503,2.502131793345562
"COC(=O)c1ccc(NC(=O)NCc2ccnc(C)n2)c(C)c1
",2.20174,0.846343145012,2.0794138114353706
"CC[C@@H]1COCCN1C(=O)N[C@@H](c1ccccn1)c1ccccc1OC
",3.0,0.886218553595,3.1285481498447325
"N#Cc1ccccc1N1CCCN(C(=O)CSCC(F)(F)F)CC1
",2.89248,0.8246297866050001,2.4280227006605117
"COc1ccc(Cl)cc1C[S@@](=O)Cc1ncc(C(C)C)o1
",3.9089,0.780124388907,3.1984567709271254
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)NCc2ccco2)c1
",2.7118,0.799268516316,2.5259974001062098
"CC[C@@H](C)[C@H](O)c1c[nH]nc1-c1ccccc1
",3.1562,0.8354623091329999,3.2910844729908586
"CN1N=C(C(=O)NCCc2coc(-c3ccc(F)cc3)n2)CCC1=O
",1.7476,0.901687857684,2.509209849394411
"N#CCOc1cccc(CC(=O)NCCc2nc3ccccc3[nH]2)c1
",2.36668,0.694350223052,2.1824710465033017
"CCCCCC[C@@]1(c2ccccn2)NC(=O)NC1=O
",2.0867,0.610686674341,3.0571263734182343
"C#C[C@]1(OCOC)CCCCO1
",1.1369,0.4752656156490001,4.199744632327196
"CCC[C@H]([NH2+]Cc1ccc(OC)cc1)c1ccccc1
",3.3,0.806221961338,3.1564658159129197
"CCc1nc(C[NH+]2CCN(CC(=O)Nc3ccc(C)cc3C)CC2)no1
",0.58804,0.80540125787,3.3277558927900643
"COc1ccc(C(=O)NNc2ccc(-c3ccccc3)nn2)c(C)c1
",3.21752,0.690015227355,2.0543666207920257
"Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C2CCCC2)C2CCCC2)cc1
",5.12322,0.669377489636,2.1710779683374746
"Cc1cc(C(=O)N(C)[C@H]2CCC[C@H](C)C2)ccc1S(N)(=O)=O
",2.29312,0.927659149944,2.9975061114400567
"CSCC[C@H](C)NC(=O)NNC(=O)Cc1ccncc1
",1.0961,0.695471035068,2.77341034982728
"C[C@H]1C(=O)NCCN1C(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1
",1.0677,0.8624752771259999,2.9662012267678084
"CCc1cc(-c2cccc(Cl)c2)nc2nc(N)nn12
",2.5893,0.777096335482,2.490043815319389
"Fc1ccc(C2=Nc3nnnn3[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1
",4.2329,0.658020001615,2.8747907244077044
"CNC(=O)[C@H]1CCC[NH+]1Cc1nnc(-c2cc(C)oc2C)o1
",0.23974,0.8655090957200001,4.586503407145992
"C[C@@H](C[C@H]1CCCN1C(=O)OC(C)(C)C)[NH2+]C1COC1
",1.1267,0.8530102370170001,4.163227276285328
"COc1ccc([C@H]2Nc3c(C(N)=O)cccc3[C@H]3C=CC[C@@H]32)cc1OC
",3.6292,0.804640659699,3.333441036707783
"C[C@H](NC(=O)c1cccs1)C(=O)NCc1c(O)ccc2c1CCCC2
",2.7672,0.764597209189,2.811120937648546
"CCN(C(=O)COc1ccc(S(N)(=O)=O)cc1)C1=CCCCC1
",2.0192,0.8632780146860001,2.3430640518199883
"COc1ccc(-c2cc(N)c(=O)oc2C)cc1OC
",2.21462,0.918920452945,2.248938588494932
"CCOc1cc2c(cc1/C=C/C(=O)NCC(C)(C)[NH+](C)C)O[C@@H](C)C2
",1.4612,0.7418421692899999,3.7950325876389868
"CCc1cccc(NC(=O)C=C2CCSCC2)c1
",3.6409,0.819580648221,2.610491757352861
"O=C(c1ccc(Cl)cc1O)N1CCOC[C@H]1CCO
",1.269,0.8875622838070001,2.804098603703673
"CC(=O)N[C@H]1CCCN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1
",2.7748,0.8922067536280001,2.8173767250650723
"Cc1cc(C[C@@H]([NH3+])[C@@H]2CSCCO2)n(C)n1
",0.01352,0.8355565113510001,4.487519443421711
"C[NH+]1CCC(CCNC(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)CC1
",2.1653,0.7740198082590001,4.293430086231053
"CCCCCC[C@@]1(C)CC(=O)NC(=O)[C@H]1CC(C)C
",3.6719,0.549555951205,3.6061869704214247
"Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)CC1
",3.66752,0.555972277985,4.987899665672058
"O=C1[C@H]2CCCN2C(=O)CCN1C1CCCC1
",1.1523,0.693712418804,2.7450864502481416
"Cc1ccc(S(=O)(=O)Nc2cnc(N(C)C)c(C(=O)[O-])c2)c(C)c1
",0.92874,0.874978706207,2.674902755913095
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2noc3c2COc2ccccc2-3)cc1
",3.5168,0.631057276443,2.422643263507421
"Cc1c(/C=C/C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cnn1C
",-0.07647999999999999,0.779637360088,4.3386081620662145
"O=C(CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1)Nc1cccc(F)c1
",3.4503,0.6411239529230001,2.20006015470986
"O=C([O-])/C=C/C(=O)Nc1ccc(Cl)c(NC(=O)/C=C/C(=O)[O-])c1
",-1.1708,0.661263150012,3.0655226513857454
"Cn1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccco1
",3.5984,0.6808037949529999,2.17609977231581
"CCC[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)CCO1
",3.1202,0.8427304666600001,2.5358986037036733
"Cc1c(F)cccc1-c1ccc(CN[C@@H](CO)c2ccco2)o1
",3.81032,0.703779972054,2.9481197669701142
"C[C@@H](O)[C@@H](C)SCc1ccc2c(c1)OCCO2
",2.4603,0.8950319576200001,3.1631373576062423
"COC(=O)C1=C(C)N=C(C)/C(=C(/[O-])OC)[C@H]1c1ccco1
",1.503,0.6279193721140001,3.6125151124041586
"CCn1c(=O)c(C(=O)NC(C)C)nc2cc(C)c(C)cc21
",2.17144,0.943710461357,2.2301216424101917
"O=C(Nc1ccc(Cl)cn1)c1cc(F)c(F)cc1Cl
",3.9189,0.825920780036,1.972063440565936
"CCNC(=O)NC(=O)[C@H](C)Nc1ccc(CC[NH+]2CCSCC2)cc1
",0.5069,0.579367509982,3.899360374268266
"CCOC(=O)[C@@H](C)c1nc(-c2ccccc2OC)no1
",2.4118,0.7807102255580001,2.624136448728379
"C[C@H](Cc1cccs1)[NH2+]C[C@@H]1Cc2ccccc2S1
",2.9595,0.88696237156,4.1025528236858095
"c1cc(OCC[NH+]2CCCC2)ccc1CNc1ccc2c(c1)COC2
",2.3864,0.8133238282330001,3.348270313099719
"C[C@@H](CNc1ccncc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
",2.6124,0.641080051906,2.6776754609421545
"Cc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1
",2.23062,0.796167801893,2.8013612662503142
"Cc1nc2c(cc(OCC(=O)N[C@@H](CCO)c3ccccc3)c3ccsc32)s1
",4.43812,0.45052531798,2.9784012138726212
"Cn1ncnc1CCNC(=O)c1cc2c(s1)-c1ccccc1C(C)(C)C2
",3.3498,0.755906254887,2.7535091152432862
"Cc1noc(C)c1[C@@H](C)C(=O)OC[C@@H](C#N)Cc1cccs1
",3.38212,0.748271289643,3.710390365613224
"O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)NNc1ccccc1
",4.6959,0.394897091332,2.23161736857369
"Cc1cc(C)cc(C2=CCN(C(=O)COc3ccc(C(N)=O)cc3)CC2)c1
",3.09704,0.874904134366,2.238883451716564
"CC(C)c1cccc(S(=O)(=O)NC[C@](C)(O)c2ccco2)c1
",2.589,0.8539522806640001,2.9954656588753465
"[NH3+][C@@](Cc1ccc(F)cc1)(C(=O)[O-])c1ccccc1
",0.2555,0.875741491784,3.225753175546924
"Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(O)c1
",2.82092,0.740141628213,2.1801585954927667
"O=C(OCc1c(Cl)cccc1Cl)c1cnccn1
",3.1404,0.8009192711290001,2.0670760594760798
"C=CCNC(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1
",3.1353,0.704400358643,2.8131464305953346
"Cc1cc(C)n([C@@H]2CCC[C@@](C#N)(NC(C)C)C2)n1
",2.87542,0.901794840079,3.7391709766866534
"CCCN(CC#N)CN1C(=O)c2ccccc2C1=O
",1.47568,0.5975069370139999,2.3619833412023112
"CCn1cc(C(=O)N[C@@H](Cn2nnc3ccccc32)C(C)C)c(=O)c2ccc(C)nc21
",2.9241200000000003,0.514962706975,3.0524996127180426
"Cc1cc(C)n([C@@H](C)C(=O)Nc2cccc(CN3C[C@H](C)O[C@H](C)C3)c2)n1
",3.30884,0.861779619049,3.1903911805998164
"COCCC(=O)NCc1ccnc(OC2CCC2)c1
",1.6656,0.8201361909620001,2.177213046088619
"Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",3.25582,0.68133140986,3.0764398148315184
"CCC[NH2+]Cc1ccccc1OCC1CC1
",1.9488,0.702226062514,3.152339445247997
"O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCCSc1ccccc1
",1.9884,0.495329086705,2.220932874079045
"O=C(c1ncccc1OCC(F)(F)F)N1CC[C@H]([NH+]2CCCC2)C1
",0.9159,0.896762119722,4.185454426945576
"CS[C@@H]1CC[C@H](NC(=O)Nc2cn[nH]c2)C1
",1.8153,0.7596323400630001,3.55267021265248
"COc1cccc(C[NH+]2C[C@H]3CC=CC[C@H]3C2)c1O
",1.3817,0.813796533864,4.632027952496101
"CC1CCN(c2ccc([C@@H](C)[NH3+])cc2Cl)CC1
",2.8792,0.856673613847,3.1054518131527136
"C[C@H]1CCC[C@H](C)N1C(=O)C[NH+](CC(=O)[O-])C(C)(C)C
",-0.7908,0.7694898208650001,4.7935169076443565
"Cc1cc(C[NH+]2CCC(Nc3ncc(-c4ccccc4)c4nc(C(F)(F)F)ccc34)CC2)no1
",4.27142,0.43929813626,3.5381190830038656
"FC(F)C(F)(F)[C@@H](Cl)c1ccc(Cl)c(Cl)c1
",5.1737,0.5122688092109999,3.221654548143864
"C[C@H](c1ccccn1)[C@H](O)C(C)(C)S(C)(=O)=O
",1.3692,0.8938091499009999,3.389089018445404
"Cc1nn(C)c(C)c1OCC(=O)O[C@@H](c1ccccc1)c1nccs1
",3.2050400000000003,0.624385490298,3.0312981857525565
"Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1
",3.47432,0.734721515596,2.055663611768404
"CCOC[C@H]1CCN(C(=O)C2(O)Cc3ccccc3C2)C1
",1.4013,0.920905911015,3.064822845197682
"CC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)Nc2ccccc2)c1
",4.4849,0.5577686885809999,2.9453439610983394
"Cc1cc(C)cc(CCNC(=O)NCC[C@@H](C)O)c1
",1.91604,0.739196403189,2.4885265706568944
"Cc1nc2cc(NC(=O)C(=O)N[C@H](CCC(C)C)C(C)(C)C)ccc2o1
",4.04182,0.760543166946,3.0218281647786234
"Cc1ccc(/C=C/C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
",2.95746,0.7961884615929999,2.1833279425688428
"O=C([O-])[C@@H]1CS[C@@H](C2CC2)N1C(=O)Cc1ccn[nH]1
",-0.6178,0.827351750257,4.151669955139259
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C
",3.1349,0.918855216661,3.262040400879432
"Cc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)o1
",3.41562,0.857233035799,2.19202572146356
"Cc1ccc(C[NH+](C)CC(=O)C2=c3ccccc3=[NH+][C@@H]2C)cc1
",-1.4679799999999998,0.736035592217,4.710386480692184
"CC[C@@H]1CCCN1c1cc(C)c(N)c(C(=O)[O-])c1
",1.31952,0.826941189108,3.3163075079002846
"CCCCCNC(=O)N[C@H]1CCCC[C@H]1n1cccn1
",2.8562,0.780279537932,3.0868505300430664
"COc1cccc(C(=O)N2CCCCC2)c1O
",2.0269,0.8569907072290001,1.7354425433790188
"COC(=O)c1ccccc1NC(=O)N1CCC2=NC=N[C@@H]2[C@@H]1c1cc(OC)ccc1OC
",3.3208,0.711807163836,3.5468466242478454
"Cc1ccc(C)c(OCC(=O)N/N=C/c2ccsc2)c1
",2.89404,0.673605897685,2.177281787294273
"C[C@@H]1CN(C(=O)NCCCOCC2CCOCC2)C[C@@H](c2ccccc2)O1
",2.9913,0.7358973337739999,3.1680142035238648
"C[NH+](C)[C@@H](CNC(=O)c1cc2cc(Br)ccc2o1)C1CC1
",1.8482,0.8686165400210001,3.710528123712271
"CN(C(=O)c1cccnc1Sc1ccccc1)C1CCOCC1
",3.4838,0.842550457384,2.2896026891621237
"O=C([C@@H]1CCCS1)N1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",3.2353,0.880492987746,3.5765278859663976
"CC(C)(CNC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc2c(c1)OCCO2
",1.9716,0.716227995157,3.5945300699054914
"Cc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1
",3.03924,0.8277142043189999,2.032644448846325
"C[C@@H](NC(=O)N[C@H]1CC(=O)N(C2CC2)C1)c1ccc(C(F)(F)F)cc1
",2.8289,0.866521689138,3.0009069101323744
"C[C@@H](NC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1ccco1
",1.0931,0.908996338587,3.5565342331010004
"C[C@@H](NC(=O)CCCn1ccnn1)[C@@H]1CCOC1
",0.5995,0.8197494307950001,3.3945170449528668
"CC1(C)CCC[C@@H]1Nc1cc([N+](=O)[O-])ccc1F
",3.7245,0.639732845763,2.911835922342984
"CC(=O)CCC(C(C)=O)C(C)=O
",1.1498,0.5887699005870001,2.486107715253992
"C[C@H](C#N)Oc1ccc([C@H]2NC(=O)c3ccc(Cl)cc3N2)cc1
",3.48498,0.884674309989,3.2512234037691066
"CCCCn1c(-c2cccc(OC(F)(F)C(F)F)c2)n[nH]c1=S
",4.64449,0.5587626852759999,2.5906826301166905
"Cc1ccc(/C=C/C[NH2+]C(C)(C)C)cc1F
",2.50922,0.807949716806,3.280038994131873
"COc1cc(C)c(C[NH2+][C@H](C)c2ccc(C(F)(F)F)cc2)cc1OC
",3.85562,0.827857417032,3.310987338770209
"O=C(N[C@@H](CO)c1cc(F)c(F)c(F)c1)c1cccc(-n2ccnn2)c1
",2.148,0.6842686768520001,2.9700927289815446
"Cc1cnn(CCC(=O)N2C[C@@H](C)Sc3ccccc32)c1
",3.10902,0.862874401524,2.977511306736142
"COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
",1.6551,0.596600300738,4.214201742395936
"CCCC1=C[C@H](CN(C)C[C@@H]2[C@H](C(=O)N3C[C@H](C)O[C@H](C)C3)Nc3scc[n+]32)N=N1
",2.4568,0.670323578834,5.3857813748983485
"COc1ccc([C@@H]2C[NH+]=C(N)N2C[C@H]2CCCO2)cc1Cl
",0.2796,0.858278848107,3.9096984346593935
"O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(F)c(F)cc1Cl
",4.4966,0.764638543654,1.9200518287681911
"CN(Cc1ccccc1)[C@@H](C[NH3+])c1ccc(Br)cc1F
",3.0032,0.8834436603720001,3.0328427674096967
"Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(O)cc1O
",3.72682,0.51754087,2.5720326551447155
"OCC[C@H]([NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1)c1cccs1
",2.7738,0.659177275679,4.067962189011013
"COc1ccc(OC)c2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12
",4.7968,0.435381067174,2.021380115027993
"C[C@H]1CCC[C@@H]([NH2+][C@@H]2CC(=O)N(CC(F)(F)F)C2)C1
",1.2917,0.839737670985,4.705811298380985
"O=C1NC(=S)/C(=C/c2cccc(Cl)c2)S1
",3.4647,0.602243610517,2.5103023495731485
"Cc1nc(CN(C)C(=O)[C@H]2COc3ccc(F)cc3C2)cs1
",2.80032,0.867699542206,2.890837346220259
"O=C1CNC(=O)N1Cc1cccc(NCc2csc(C3CC3)n2)c1
",2.6844,0.788410047144,2.5008749444582445
"CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
",3.1114,0.6278171713390001,2.256706068937285
"CC(C)c1nc(-c2ccc(N3CCN(C(=O)[C@@H]4CC(=O)N(C(C)C)C4)CC3)[nH+]c2)no1
",1.5796,0.725205177877,3.8246200371212256
"CCOC(=O)[C@H]1N=C(C)C(CCC(=O)Nc2cccnc2)=C1C
",2.523,0.816726416818,3.201329141970115
"Cc1oc(-c2cccs2)nc1CSc1nncn2c1cc1sccc12
",5.26122,0.3813534918330001,2.9575830449084504
"Cc1cc2nc(NC(=O)[C@H]3COc4ccccc4O3)sc2cc1C
",3.69164,0.7514770671909999,2.6811171458123866
"CC(C)(C)N1C[C@H]([NH2+]Cc2c[nH]nc2-c2cccnc2)CC1=O
",0.9345,0.8942290530239999,4.2853493527689315
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1
",1.9375,0.469378498443,3.0293127827022674
"CN(C)c1ccc(C(=O)[C@H]2CCCC(C)(C)C2)cc1
",4.1517,0.730610569957,2.6444102984675446
"N#CCn1ccn(-c2cccc3ccccc23)c(=O)c1=O
",1.67598,0.6745899992759999,2.3933328512014
"Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
",4.37902,0.32350113655900004,2.417130898098611
"COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(C)=O
",2.6733,0.729242904738,2.163143535000634
"CCC[C@H](C)NC(=O)COc1ccc(N2CCCC2=O)cc1
",2.497,0.840806565577,2.392587966567655
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nncs3)[C@H]2c2cccc(Br)c2)cc1
",3.19422,0.556117985558,3.2809458638780296
"C[C@]1(C(=O)NC2CCCCCC2)Cn2c(cc3sccc32)C(=O)N1Cc1ccco1
",4.5495,0.596361746668,3.253802567848531
"CCOC(OCC)[C@H](O)c1cncnc1
",0.9091,0.720588443472,3.352915310602397
"COc1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(OC)c1
",3.8519,0.697201413654,2.7751701902427826
"CSC[C@@H](C)N(C)C(=O)NCC(C)(C)c1ccc2c(c1)OCO2
",3.0858,0.8552877740100001,3.193436250486598
"CSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(F)cc1-2
",3.71538,0.581142435168,3.2148556097013716
"COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(SC)cc2)C(C#N)(C#N)[C@@H]1c1ccncc1
",2.86556,0.370210877906,4.053196469829564
"CCN(CC(F)(F)F)C(=O)[C@@H](C)c1ccc(Br)s1
",4.0249,0.778840238769,3.2222900190061994
"COC[C@H](NC(=O)c1cc(Cl)ccc1OC)c1ccc(F)c(F)c1
",3.7443,0.83341212281,2.4836841266576286
"Cc1cc(F)ccc1CCNC(=O)c1csnn1
",1.95812,0.924129124997,2.2739294531412355
"C[C@H]1CN(C[C@@H]2CCCN2C(=O)Cn2c3ccccc3c(=O)c3ccccc32)C[C@@H](C)O1
",3.2549,0.583343352839,3.338518720355056
"COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
",3.2704,0.589162966501,1.5030723510713262
"CN(C)c1[nH+]cccc1CNC(=O)c1cc2c(s1)CCC2
",2.0469,0.943694740564,3.3660113127398614
"C[C@H](CO)[C@H](C)NC(=O)N[C@@H](c1ccc(Cl)cc1)C1CCC1
",3.4973,0.7328924706000001,3.25301334517932
"CCCc1cc(C(=O)N2[C@@H](C)CCC[C@@H]2C)no1
",3.0302,0.8188834109559999,3.168587009449908
"C[C@H](O)CN(C)C(=O)N[C@@H]1C=CCCC1
",1.1173,0.6976300290749999,3.6535467885658512
"Cc1ccc(-n2nc(C(=O)NC[C@H]3CCCO3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1Cl
",2.45222,0.5940483923650001,2.883985307384476
"Cc1cc([O-])nc(SCC(=O)N[C@@H]2C(=O)N(c3ccccc3)N(C)[C@@H]2C)c1C#N
",1.1943,0.74605860011,3.9203612742099896
"CCOc1ccc(N2C(=S)S[C@@H]3C(=O)N=C(SCC(=O)N4CCC(C)CC4)N=C32)cc1
",3.5784,0.58675024883,3.5669086975986786
"CC[C@@H](C)C[C@@H](C)NC(=O)NCCn1cccc1
",2.612,0.7662757045749999,3.1520685479114463
"C[NH+]1CCC[C@@H](COC(=O)c2cccs2)[C@@H]1c1ccc(C(F)(F)F)cc1
",3.5897,0.7967797186669999,4.185961237203327
"CCCN/C([O-])=C(\C#N)C(=O)CSc1ccccc1Cl
",2.09628,0.362607975055,2.9347801310557724
"CSc1nc([O-])c(C(=O)NCc2ccccc2C[NH+](C)C)cc1C#N
",0.32328,0.744148975296,3.623319463601392
"COc1ccc(C)cc1NC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
",4.440919999999998,0.49248412146,2.5665344722986307
"COc1cc(C[NH+](C)[C@H]2CCN([C@H](C)c3ccccc3)C2)ccc1O
",2.251,0.8481336461519999,3.9392183747650895
"CC(=O)N/C(=C\c1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C
",0.0543,0.745792198415,3.0254944854724783
"CCNC(=O)N1[C@@H](C(=O)[O-])CC[C@@H]2CCCC[C@H]21
",0.489,0.7938922997750001,3.7486283370614015
"Cc1nn(CCC(=O)N2CCN(C)[C@@]3(CCC(=O)N(C)CC3)C2)c(C)c1C
",1.35356,0.8089307507960001,3.7671516462962806
"Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl
",4.11734,0.658640665173,1.7441221629422898
"COc1ccc(N2C(=O)N[C@@H](c3ccc(OCC#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1
",3.00128,0.7005004569140001,2.9723663203606154
"CCN(C1C[C@@H]2CC[C@H](C1)[NH2+]2)[C@@H](C)[C@@H](C)C(=O)[O-]
",-0.6604,0.738922325831,6.475954122226006
"CC[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C)cc5C)nc4c23)C1
",3.71554,0.538783232113,3.2932297911522497
"CCc1nn(C)cc1C[NH2+][C@H](c1ccccc1)c1cc2ccccc2o1
",3.5817,0.565683980895,3.5693303336623714
"O=C(Nc1cccnc1Cl)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",4.9523,0.556659551446,2.20643334923766
"CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)C1=O
",3.0303,0.343455133459,3.0809893138068745
"CC(C)c1ccc(C[NH+]2CCC[C@@H](c3cc(C(=O)N4CCC(O)CC4)on3)C2)cc1
",2.3574,0.791694985396,4.158286467716758
"CN(CC(C)(C)C[NH3+])C(=O)Cc1cccc(F)c1F
",1.2338,0.870411335801,3.0454246358322106
"CCOCc1ccccc1NC(=O)NCc1nc(C(C)(C)C)cs1
",4.2988,0.785030746336,2.3441046754021877
"C[C@@H]1CCCC[C@@H]1OCc1cccc(N)n1
",2.7591,0.8469774868440001,3.0073936240237185
"C[NH2+][C@@H](C[C@H]1CCCc2ccccc21)c1ccc(F)cn1
",2.9652,0.910409406687,3.8241885607627992
"CCN[C@H](C[NH+]1C[C@@H](C)[C@H](C)C1)c1cc(C)ccc1OC
",1.82492,0.841695111284,4.409759841846483
"Cc1cscc1C(=O)Nc1cccc(O)c1
",3.01442,0.828332927794,2.2098346291944857
"CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)CC1=O
",4.28522,0.600399085084,3.1209796367107416
"C[C@@H]1CCN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1O
",2.7145,0.923485474536,3.1616197189304036
"O=C(NCCCNc1ccccc1)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1
",4.0783,0.657324855532,3.0579390906608235
"C[C@]1(NC(=O)CCNS(=O)(=O)c2ccccc2F)CCS(=O)(=O)C1
",0.1875,0.752802848247,2.9426774133709164
"NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12
",0.1148,0.594234533551,4.513463999793143
"COc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)n1
",0.3112,0.815857059112,3.590554984600796
"CC[NH+]1CCC(CC(=O)N2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)CC1
",2.0704,0.881961730801,3.8884537911522497
"COc1cc([C@H]2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3ncnn32)cc(OC)c1OC
",3.84834,0.57102553538,3.161054484210455
"N#Cc1cccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(=O)N2CCCC2)c1
",2.50728,0.7871541686839999,2.617122992251714
"O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2O)cc1
",1.1766,0.648551806792,2.7933950152130684
"CCS(=O)(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1C
",3.13352,0.91166339606,3.05083307770658
"COc1ccc(Cl)cc1NC(=O)C[NH+](C)[C@@H](C)C(=O)NC(=O)NC1CCCC1
",0.9587,0.544263356255,3.6422493618868903
"N#CCNC(=O)CNc1cccc(I)c1
",1.34288,0.658101550985,2.27981004188084
"O=C(c1ccc(OCc2cccs2)cc1)N1CCc2noc(-c3ccccc3)c2C1
",5.1806,0.432668531504,2.4007025547779466
"O=C(NCc1nc2ccc(F)cc2[nH]1)[C@@H]1C[C@H]1c1cccc(F)c1
",3.261,0.7599473699189999,2.96306290249818
"CC[C@@H](OC(=O)[C@@H]1CCO[C@@H]1C)c1ccc(F)cc1
",3.245,0.772163426998,3.3906997878305782
"CC(C)(C)n1cc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1
",3.6456,0.864525321294,2.263251675737082
"O=C([O-])Cn1nnnc1Sc1ncnc2c1CCCC2
",-0.757,0.706855983336,3.2225014717840104
"O[C@H]1CC[C@H](n2cc(-c3ccccc3)cn2)C1
",2.636,0.8548170830699999,2.8748972422216283
"COc1ccccc1N[C@H](C)C(=O)Nc1ccccc1OC(F)F
",3.7357,0.7854462272,2.3573145201447385
"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(F)c1)n2CC
",2.5124,0.780032999637,2.332186650143864
"Cc1occc1C(=O)Nc1ccnc2c(F)cccc12
",3.52762,0.756653385451,2.1183311800068214
"COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2c2nccs2)cc1
",3.4917,0.395830280585,3.2894801228641235
"C=CC(=O)Nc1ccc(OC)cc1
",1.8197,0.71990880575,1.6129397500088274
"CCC1(CC)NC(=O)N(c2cccc(C)c2)C1=O
",2.61002,0.830914632817,2.3605394448302204
"OCc1ccc(OCC[NH+]2CCCC2)cn1
",-0.3686,0.7420382391399999,3.9704175424514414
"C[C@@H]1C[NH+](CC(C)(C)C[NH2+]C2CC2)C[C@H]1C
",-0.0909,0.673759260301,6.0476730749065055
"O=C(NCc1ccc2c(c1)OCO2)c1c([O-])[nH]c2ncccc2c1=O
",0.6554,0.737425274139,2.7288339284843346
"CC[C@@H](C)C[NH2+]C1(c2cccc(Br)c2)CCOCC1
",3.0643,0.873254988669,3.9735417580336203
"CC(C)[C@H](C)N(C(=O)N[C@H](C)c1nc(C2CCCCC2)no1)C1CC1
",4.3968,0.791825745275,3.482188358096176
"CN1N(C)N2CCSSCCN12
",0.5226,0.542781128999,4.541373235615984
"Nc1n[nH]cc1S(=O)(=O)NC[C@H]1CN2CCC[C@@H]2CO1
",-0.8666,0.698070944418,3.886242390995181
"C[C@H](CNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccccc1
",3.2029,0.827639648009,2.802011728547788
"Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)nc2c1
",3.51294,0.5708848137179999,3.0440693739912525
"Fc1ccc(C2CC[NH+](Cc3ccco3)CC2)cc1
",2.3812,0.8971882943359999,3.418805262205836
"O=C(CCC(=O)N1CCc2sccc2C1)NC1(C(=O)[O-])CCCCC1
",0.982,0.856551970293,2.90548482230882
"CC(=O)/C(NNc1ccccc1)=[NH+]\Nc1cccc([N+](=O)[O-])c1
",0.6065,0.274040888879,3.048411725636557
"CS(=O)(=O)CCn1ccnc1C(N)=S
",-0.4381,0.7406202837450001,2.9370573008688527
"O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc(Cl)cc1
",3.0347,0.795938194056,2.170547953620794
"COCC[NH2+]CC(=O)Nc1cccc([N+](=O)[O-])c1
",-0.2569,0.411329856524,3.081016656761145
"Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2
",1.5635,0.730717110626,2.057597706117564
"COC(=O)[C@](C)(NCc1ccon1)C1CC1
",1.1059,0.768715863308,3.4008529448690896
"CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12
",3.7717,0.408398493668,2.4753236153056366
"CCOc1cccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)c1
",3.8895,0.48004988225,3.2170158366892245
"COc1ccc(CCc2nc3nccc(-c4ccc(F)cc4OC)n3n2)cc1
",3.7328,0.496936828823,2.3536605361156533
"CC(C)N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
",2.6808,0.793830859005,2.2600624419990685
"[NH3+]C[C@H]1C[C@H]1c1cccc(C2CC2)c1
",1.9094,0.7547120816859999,3.68756847684244
"CCc1nn(C)c(Cl)c1CNc1ccccc1C[NH+]1CCC[C@@H]1C(N)=O
",1.2806,0.6887212466339999,4.371580731509642
"ClCCc1nc2cc(Br)cnc2n1CC1CCCCC1
",4.5554,0.719025418518,2.5233638060015178
"Cc1nccn1-c1ccc(CNC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1F
",4.41812,0.522203672198,3.1553546812123567
"O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
",3.1384,0.562828438057,2.1745596814148005
"CC(C)[NH2+]C[C@H]1CCCO[C@@H]1C(C)(C)C
",1.7995,0.7668376339059999,4.511458702261911
"C#Cc1cc(F)c(NC(=O)NCC(C)(C)O)c(F)c1
",1.8385,0.737359363275,2.6633594050629785
"Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1
",1.46264,0.480149194885,3.4966666626950103
"O=C(CCC[NH+]1CCCCCC1)Nc1c[nH+]c2n1CCCC2
",0.8161,0.844551519743,4.549680280263679
"COC(=O)CCCNC(=O)[C@H]1Oc2ccccc2O[C@H]1C
",1.2843,0.661286609095,2.9153095559110227
"CC(C)S[C@H]1CC[C@@]([NH3+])(CO)C1
",0.6535,0.6988016596209999,5.074761856404294
"CC(C)c1nnc(CN2CCNC(=O)[C@@H]2C(C)C)o1
",1.1494,0.896051195432,3.2166239079350003
"CC(=O)NCc1nc2ccccc2n1CC(=O)NC(C)(C)C
",1.5871,0.90822252226,2.1081556648790656
"CC(=O)c1cccc(NC(=O)CN2CCN(C(=O)CCC(C)C)CC2)c1
",2.4081,0.759370434111,1.9503083356175068
"CO[C@H](C)c1noc([C@H]([NH3+])C2CCCCC2)n1
",1.6403,0.87499977006,4.115438319144704
"COc1ccc(/C([O-])=N/S(=O)(=O)c2ccccc2F)cc1
",1.3301,0.637308198065,2.4823518432438423
"CCc1nn(C)c(N[C@H]2C[C@H](C)[NH+](Cc3ccccc3)C2)c1[N+](=O)[O-]
",1.5485,0.621317987517,4.4557406747186565
"CCCNC(=O)CCC(=O)Nc1ccc(C)c(C(=O)N(C)C)c1
",1.94172,0.8105779724339999,1.9095117332716
"O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(F)c(F)c1
",2.6127,0.860496321109,2.7080768622802154
"COc1ccc(-c2cc(C(=O)N[C@@H]3CCc4ccccc43)n[nH]2)c(OC)c1
",3.5112,0.7106904996250001,2.716180512047321
"Cc1occc1-c1nc2n(n1)C[C@H]1C=CC=C[C@H]21
",2.68592,0.764859944286,4.221855886082709
"CS(=O)(=O)NC1CCN(C(=O)Nc2ccc(Cl)c(F)c2)CC1
",2.0246,0.880202336954,2.128675664879065
"CCCC1CC[NH+]([C@@H]2CCC(C)(C)[C@@H]2N)CC1
",1.5973,0.776587524161,5.044790937802642
"COc1ccc(Br)cc1S(=O)(=O)NCCCn1ccc2ccccc21
",3.781,0.57120755904,2.1307983651040523
"C[C@H]1C[C@H]1C(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1
",0.26998,0.8261929361049999,4.116758907546726
"COc1nc(F)ccc1C#N
",1.1009799999999998,0.573276634247,2.5066095670664605
"COc1ccc(-n2ncc(C(=O)Nc3cccc(NC(=O)C4CC4)c3)c2C(F)(F)F)nn1
",3.2905,0.590967024581,2.4730556058358677
"COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(OC(C)C)cc1F
",3.0761,0.7993401167209999,2.9494650308046566
"O=C(Cc1ccc2c(c1)CCO2)N1CCC[C@@H]1C[NH+]1CCCC1
",0.8337,0.907281809028,3.931410490952016
"C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
",5.0097,0.7076426583230001,2.4495314169180844
"CSCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
",4.2768,0.7361055020720001,2.2386835732207864
"CCc1ccc(OCC(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
",1.5523,0.510891357688,2.087259028771088
"Cc1cc(=O)c2ccc(C)c(C)c2[nH]1
",2.45336,0.674466379728,2.2365328124127863
"COc1ccc(Cc2nnc(Nc3ccc(Cl)cc3)nc2[O-])cc1
",2.9416,0.760849658127,2.4887324695418584
"Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)s1
",1.56582,0.54875370115,2.5942128701064497
"CN(C)Nc1ncnc(NNc2ccccc2)c1[N+](=O)[O-]
",1.7123,0.54882137882,2.537439709089273
"O=C(CCn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
",2.3455,0.7137959883470001,2.1082154245876144
"CC(C)CCC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.4095,0.7122483464839999,3.759076806059072
"Cc1ccc(NC(=O)C(=O)NC[C@@H](O)C2CCCCC2)cc1F
",2.13002,0.745930341497,2.602050295816269
"CCOc1ccccc1NC(=O)NC[C@H](O)c1ccccc1F
",3.0795,0.757067428884,2.333557163419819
"Clc1ccc(NCc2noc(C3CC3)n2)c(Cl)c1
",3.8659,0.8959474885600001,2.245379226896894
"COc1nc2c(cc1C(=O)NCc1ccc(C(=O)[O-])s1)CCC2
",0.9339,0.893065054505,2.848532909068508
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ncn(-c3ccccc3)n2)C1
",0.0627,0.8624163498340001,3.9891308087766175
"Cc1cnn(C[C@@H](C)[NH2+]CC(C)(C)C)c1
",1.18952,0.8054694762919999,4.2237996512617375
"COc1cc(=O)n(-c2ccccc2C)nc1C(=O)Nc1ccc(C)cc1
",3.11024,0.775319407561,1.9970364441528083
"COc1ccc(C)cc1N[C@H]1CCO[C@]2(CCOC2)C1
",2.75362,0.916930947819,3.7230798609093743
"C[C@H](NC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C)c1ccsc1
",0.979,0.910166275095,3.988692363469744
"CCCCCC#CCCC(C)=O
",2.9393,0.448977432014,2.5264520509183264
"COc1ccc2cc([C@H](C)C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2c1
",2.4458,0.8039936676,2.6333742635266097
"COc1ccc(Cl)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1[O-]
",2.5827,0.6863010351659999,2.425167972571373
"C#CC[C@H](C)OC(=O)Cc1c[nH]c2cc(Cl)ccc12
",3.3188,0.674705527779,3.0057900405686944
"CCc1cc2c(NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)ncnc2s1
",3.3074,0.516148412474,2.882958951832455
"CC(C)Cc1nnc(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)s1
",3.2525,0.6063503248650001,2.58467431309972
"C[C@@H]1CC[NH+](CCn2nc3ccccn3c2=O)[C@H](C)C1
",0.1993,0.891215405284,4.648305742898169
"CC[C@@H](C)[C@@H](C)N(C(=O)/C=C/c1ccc(C(N)=O)cc1)C1CC1
",3.2243,0.773206370101,3.1513401703276114
"Cn1cc(-c2nc(CN3C(=O)N[C@@]4(CCSC4)C3=O)cs2)cn1
",1.4711,0.857443099402,3.784691369358005
"CC1(C)CSC[C@H](Nc2cc(C(=O)[O-])ccc2F)C1
",2.1328,0.925909279383,3.6841978724320414
"O=C([O-])C[NH+]1CC2(CCCC2)C1
",-1.8048,0.562350651161,5.122349527432092
"Nc1cccc(OC(F)(F)F)c1F
",2.3065,0.5516605078769999,2.2654976685608617
"COc1cc([C@@H]2Nc3c(C(=O)N(C)C)cccc3[C@@H]3C=CC[C@H]32)ccc1OC(C)=O
",4.1488,0.451299907207,3.4943972075439413
"CC[C@@H](C(=O)NC1CCN(C(=O)CC(C)C)CC1)c1ccccc1
",3.3335,0.853723397657,2.4940091240482967
"C[C@H]1CN(c2nc(-c3ccncc3)nc3c2cnn3C)CC[NH2+]1
",0.1972,0.749797067449,3.8001500769586354
"Cc1ccc(S(=O)(=O)Nc2ccc(N)c(O)c2)cc1
",2.08362,0.594261846756,1.8590442097967068
"CC(C)c1nc(C(=O)N[C@@H](C)C(=O)N(C)C)n[nH]1
",0.1346,0.81875152178,3.20254304682944
"Cc1ccc(-c2noc(CNC(=O)Nc3ccccc3C)n2)cc1
",3.67514,0.7468979310799999,1.8880461819164385
"CCc1nc2ccccc2n1C1CCN(C(=O)c2ccc(C=O)[nH]2)CC1
",3.2166,0.723311411515,2.6278362586944297
"CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(-c4ccc(C)cc4)nn32)cc1
",2.97812,0.6608698326219999,3.0087572982567186
"CC[C@@H](CO)N1CCN(C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1
",2.126,0.8800319252500001,2.8200234295228697
"Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4ccc(F)cc4)OC3=O)cc2)cc1
",4.24632,0.325023163482,2.2959585987072924
"C[NH+]1CCN(Cc2[nH]cc[nH+]2)C[C@@]12CCC(=O)N(CC(=O)[O-])CC2
",-3.3397,0.6155132602310001,6.230796978729362
"COc1ccc(NCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1Cl
",1.75852,0.533645781536,2.6860607991005345
"COc1ccc(/C=N/NC(=O)[C@@H](C)O)cc1[N+](=O)[O-]
",0.4343,0.465624792797,2.6895375348058668
"Cc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
",4.72582,0.6270400330100001,1.8558702665561544
"COc1ccc(CCC(=O)Oc2c(C)cc(Br)cc2C)cc1OC
",4.62134,0.5072796257,2.032555880913096
"COc1ccc(Cl)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-]
",2.2426,0.6909582334029999,2.1326646730637466
"CC[NH+](CC)CCN[C@@H]1CSCCC1(C)C
",1.0324,0.73731069089,4.982237909904055
"CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1
",3.6889,0.6750734461650001,2.0909204669458727
"C[C@@H](c1ccccn1)N(C)C(=O)[C@@H](C)NC(=O)c1ccco1
",2.0125,0.920929565095,3.021478385789772
"CCOc1ccccc1C(=O)Nc1cnc2c(cnn2C(C)C)c1
",3.6632,0.756522221199,2.139757690867846
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2Cl)cc1
",3.86142,0.634958985665,3.4212226931192617
"COc1ccccc1-c1nccnc1C[C@@H]1CCCN(C(C)=O)C1
",2.9532,0.858966566317,2.795827513705364
"CCCC(=O)Nc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
",1.8952,0.883008628016,3.0805759942340467
"O=C(Cn1ccccc1=O)N[C@@H](CO)c1ccccc1F
",0.8372,0.8704160982089999,2.5923542532811243
"O=C1C[NH+](Cc2ccc3c(c2)OCO3)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
",0.0126,0.806742055294,4.275290609578303
"C[C@H]1CC[C@H]2Oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1
",5.2134,0.428528925394,3.525374006280275
"COc1ccc2nc3c(cc2c1)c(NC(C)=O)nn3CC(C)C
",3.2075,0.7907860792929999,2.360473426819988
"C[C@@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)c1cccc(C#N)c1
",2.42178,0.801485413787,3.2486399328543847
"CC(=O)c1nn(C)cc1Cl
",1.2761,0.584095424693,2.5321746921192996
"Cn1c(C[NH+]2CCOCC2)nnc1SCCOc1ccccc1
",0.4013,0.599099452166,3.393162849896909
"CC(C)CC[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1cccnc1N1CCOCC1
",2.5778,0.73031601883,3.2228062050437343
"CCC(=O)Nc1ccc([C@@H](C)[NH2+]Cc2cc(F)c(F)c(F)c2)cc1
",3.277,0.767833318821,3.3753869238604253
"C[C@@H](NC(=O)C[NH+](C)[C@@H]1CCS(=O)(=O)C1)[C@H](C)c1ccccc1
",-0.0034,0.788504037295,4.481036702054476
"Cc1cccc(-n2ncc3c(N)ncnc32)c1
",1.70612,0.6894179963689999,2.1268537089991124
"C=C(C)CN1CCC[C@@H]([NH+]2CCCCC2)C1
",1.0957,0.713332565809,4.610368937572038
"CCCn1nc(C)c(C[NH+]2CCc3nc(N4CCOCC4)nc([O-])c3CC2)c1C
",-0.20616,0.7728009546979999,4.4016699386871085
"N#Cc1ccc(CCC(=O)Nc2cccc3cnccc23)cc1
",3.67778,0.777383334039,1.946329669644328
"O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccc(F)c(Cl)c1
",3.9886,0.61728725247,2.240537796157547
"COc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1
",3.2689,0.556521646225,2.0407029941276797
"O=C(CC1CCCC1)NC1CCN(Cc2cc(=O)n3nccc3[nH]2)CC1
",1.6835,0.8598622375839999,2.7932628902733767
"Cc1cc(C)c2nc(C)cc(C(=O)N3CC(Oc4ccccc4)C3)c2c1
",4.06346,0.6916572278049999,2.1918916601696665
"N#C[C@@H](C(=O)C[C@@H]1CCCO1)C(=O)NC1CCCC1
",1.32318,0.767990542655,3.2990476039055894
"Cc1cc(-c2nnc(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)o2)no1
",3.17342,0.596575674965,2.914898671173616
"C[C@@H](C(=O)Nc1ccccc1Br)N1C(=O)c2ccccc2C1=O
",3.0723,0.831351980522,2.311830584277809
"CC(C)c1ccc(/C=N/NC(=O)[C@@H]2C=C(c3ccc(F)cc3)N=N2)cc1
",4.2747,0.60890299624,3.2049446185950785
"CN(Cc1ccncc1)C(=O)N[C@H]1CCCN(c2ncccn2)C1
",1.682,0.932684159857,2.7593938968873992
"CCOC(=O)c1c(NC(=O)c2ccc(NC(=O)C(C)C)cc2)sc(C)c1C
",4.38844,0.6884728250830001,2.0149628427653123
"CC1(C)C([NH2+]Cc2cc(Cl)cs2)C1(C)C
",2.8995,0.835349023187,4.05609051525362
"N#CC(C#N)=c1s/c(=C\c2cscn2)c(=O)n1-c1ccccc1
",1.38216,0.715314096581,3.001329283463344
"COCCn1c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n(C)c(=O)n(C)c21
",1.1761,0.6999043350399999,2.8745353908067965
"CCc1nn(C)cc1CNC(=O)CNC(=O)Cc1cccc2ccccc12
",2.1108,0.6768085836839999,2.2866076801197406
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccncc2CC)C1
",0.7978,0.8862515479549999,3.093438468539857
"CSc1cccc(NC(=O)Cn2c(C)nc3c(sc4nc(-c5ccccc5)ccc43)c2=O)c1
",5.342219999999998,0.337671928702,2.472673434062088
"N#Cc1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1
",2.49868,0.6876864663760001,2.1372104057999746
"CCc1cnc(C[NH+](Cc2cccs2)C[C@H]2CCCO2)o1
",2.0626,0.854779685767,4.4353817349075335
"Cc1cc(C)n(C2C[NH+](Cc3nnc(-c4ccccc4)o3)C2)n1
",1.18974,0.795887519293,3.317206206540268
"C[C@@H](Cn1cncn1)NC(=O)NC1[C@@H](C)CCC[C@@H]1C
",1.7905,0.8886420316120001,3.613265618548835
"O=C(N[C@@H]1CCCc2ccccc21)c1cc(CN2CCOCC2)on1
",2.3142,0.925620192102,2.7248089848506787
"CC1CCN(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)CC1
",2.6191,0.923817562844,2.5141405571836253
"Cc1nc([C@H]([NH3+])c2ccc(Cl)cc2)no1
",1.3627200000000002,0.846886213816,3.4638328930199784
"Cc1ccc2[nH]c(=S)n([C@H]3CCC(=O)NC3)c2c1
",2.45841,0.7743077941069999,3.1021908951013195
"COc1cc(C)c(NC(=O)NC2CC[NH+](CC3CCCCC3)CC2)cc1OC
",2.76132,0.6959698199619999,3.2039719677395877
"CC[C@H](C)C[C@H](C)NC(=O)Nc1c[nH]nc1-c1ccccn1
",3.4179,0.7486472690070001,3.4748582458556694
"O=C1CC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)N1
",2.1827,0.8980020827159999,3.113386710563935
"CCCCNC(=O)c1cc(C)c(C#CCO)s1
",1.93022,0.638043323551,2.733119609663797
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2Cn2nnc(-c3ccccn3)n2)cc1
",1.597,0.6244255633820001,2.87857557284698
"O=C1[C@H]2CC[C@@H]1C[C@@H]1CCCC[C@@]12O
",1.9067,0.6431167425990001,4.642416559769236
"CC[NH+]1CCC[C@@H]([C@@H](C)[NH2+]CCNC(C)=O)C1
",-1.6108,0.512275926077,5.766258648392857
"C[NH2+][C@@H]1CCC[C@@H]1CC[S@@](=O)c1ccc(S(C)(=O)=O)cc1
",0.9497,0.856638713697,4.381234377655503
"C/C(NCCCCN/C(C)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
",3.9838,0.496813272059,4.2726162146339925
"CCc1cccnc1NC(=O)c1cnc2ccc(F)cc2c1
",3.5836,0.783318154959,2.1533519286153275
"CCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)[C@@H](C)c1ccc(C#N)cc1
",3.24948,0.782584373266,3.1333381603821384
"O=C(CC1CCC1)Nc1cccc(CSC2CCOCC2)c1
",4.2275,0.8184830125560001,2.2991389821867583
"COc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1OC
",3.3734,0.8637908976369999,1.7868856648790654
"COc1cc(C[C@@H](C)[C@@H](C)[C@H](O)c2ccc(O)c(OC)c2)ccc1O
",3.6633,0.693767916936,3.247519821454274
"CC(C)[C@@H](C)[NH+](C)Cc1ccc(C(=O)NN)cn1
",-0.2557,0.396639716723,4.2065746632960614
"CCC(C)(C)[NH+](C)CC(=O)Nc1sc(C)c(C)c1C
",2.31516,0.855350952501,4.142789063109497
"CCOc1ccc(-c2cn3c(CC(=O)NC(C)(C)C)csc3n2)cc1
",3.9187,0.7277868550579999,2.3774329944184007
"Cc1noc(C)c1CN(C(=O)c1ccccc1)c1ccccc1
",4.13844,0.699660282202,1.9625992135332757
"Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
",3.94122,0.755729253928,2.0931609363497703
"C[NH+](CCC#N)CCOCC1CC1
",-0.15862,0.574783504295,4.631208205543568
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2ccco2)cc1
",0.3475,0.6980216365449999,4.200004878446143
"COC(=O)c1cc(C(=O)NNc2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1
",3.1571,0.459722375357,2.2616975108369672
"CC[C@@H](C1=NN2C(=N)/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N=C2S1)c1ccccc1
",5.29887,0.47950775756,3.355901431788215
"O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NCc1ccccc1
",3.2246,0.7181185649230001,2.193362181771354
"C[C@@H](NC(=O)NOCc1ccccc1)c1ccc(-c2cccnc2)cc1
",4.2406,0.629266655873,2.489337621111764
"COc1ccc2c(c1)OC[C@@H](CNC(=O)N1CCOCC1)C2
",1.2881,0.924421499962,2.7381100819522697
"Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C
",3.62936,0.542648078644,2.4534890777626845
"CCNC(=O)C[C@@H]([NH2+]C1CCCCC1)C(N)=O
",-0.7374,0.5983536569100001,3.9990472305013216
"Cc1ccccc1NC(=O)CSC1=NC(=O)C[C@@H](c2cccc(Br)c2)[C@H]1C#N
",4.6816,0.692326393291,3.253167840876255
"CC[C@H]1CC[C@H](c2noc([C@](C)(N)C(F)(F)F)n2)C1
",3.0995,0.910006696668,3.9667048591188903
"Cc1ccc(NC(=O)c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)c2)cc1F
",3.50462,0.528298906272,2.1135489647810046
"CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cc1ccc(N2CCCC2=O)cc1
",2.8511,0.7336337705429999,2.176702149449067
"CC(C)NC(=O)CCNC(=O)[C@@H]1CCCS1
",0.9129,0.7669934876350001,2.8501756721418166
"O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1cccs1
",3.0552,0.752282021188,2.0688769511472085
"CCOc1ccc(NC[C@@H]2CCCN(S(C)(=O)=O)C2)cn1
",1.5638,0.870688073003,2.752425178965609
"Cc1cc(N)ccc1[C@H]1CCc2cccnc21
",3.05032,0.7473741085150001,2.8501165915354245
"C[C@H](NC(=O)Nc1ccccc1OC(F)(F)F)c1ccncc1
",3.8629,0.868293329942,2.5173810650470383
"N#Cc1cccc(/C=C\C(=O)Oc2cccc([N+](=O)[O-])c2)c1
",3.08528,0.28034626849800004,2.18114916363837
"COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)c(OC)c1
",2.446,0.485908077349,2.016244203209609
"O=c1[nH]c(Nc2ccccc2)nc2ncn(Cc3ccccc3)c12
",2.9115,0.601507627102,2.239887408540397
"COc1ccc2c(ccc[n+]2CC(=O)Nc2cccc(Cl)c2C)c1
",3.73642,0.713427934148,2.3107210392841355
"Cc1ccc2nc3c(c(C(=O)O[C@@H](C)C(=O)Nc4ccc(S(N)(=O)=O)cc4)c2c1)CCCC3
",3.25342,0.545438182213,2.780551641401092
"c1nc(-c2nc(-c3ccoc3)cs2)n[nH]1
",2.1882,0.717640795524,3.3398346572654565
"O=C(c1ccc2ncsc2c1)N1CCC[C@H](OCc2ccccn2)C1
",3.5127,0.703703041935,2.8012958871375813
"CC[NH+](CCO)CC(=O)N1CCO[C@H](C)C1
",-1.8692,0.618963402291,4.58711951335178
"O=C(NC[C@H]1CCCO1)NNC(=O)c1cc(F)cc(Br)c1
",1.7112,0.72408589936,2.7230079690568734
"O=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)c1ccccc1
",3.5959,0.727878584392,1.955170542204604
"CS(=O)(=O)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1
",0.5624,0.768353749451,2.569292251130268
"O=C([C@H]1COCCO1)N(CCO)Cc1ccccc1
",0.4229,0.856027221067,2.673437888569751
"COCCNC(=O)c1ccc(N2C[C@H](c3ccc(OC)cc3)C[C@H]2C)nc1
",2.8488,0.755092439325,2.9810415053359733
"Cc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4cccc(Cl)c4)=NC(=O)[C@@H]32)cc1C
",3.87574,0.6877810626909999,3.7064496335462387
"CCc1onc(C)c1NC(=O)N[C@H](C)c1cccc(C#N)c1
",3.2998,0.8898829608679999,2.9607353814478565
"CCn1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C
",4.23302,0.730013295679,2.442900643309816
"COc1ccccc1CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
",1.5283,0.74460669273,3.2776643985275573
"O=C(NCCCc1ccc(O)cc1)Nc1ccc(Oc2cccnc2)nc1
",3.7288,0.539402091752,2.150627227660806
"CC(=O)Nc1ccc(CC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2C)cc1
",3.80702,0.676114170773,1.8917364036975852
"Cc1cc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)nc(N)n1
",0.68152,0.681118069896,2.224654275431893
"CN(Cc1cccc(-n2cccn2)c1)Cc1nc2c(s1)CCCC2
",3.8396,0.686445280898,2.501690875495978
"CCC[NH2+][C@H](CC)Cc1ccc2nccnc2n1
",1.3193,0.844120661029,4.098427668508907
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(c3ccccc3)C(C)C)c12
",4.20932,0.6813967388009999,2.4333410279252004
"CC(C)N(CCc1nccs1)C(=O)Cc1cccc(O)c1
",2.8709,0.885713149486,2.414492903352638
"O=C(CCCNC(=O)c1ccc(F)cc1)N[C@@H]1CCc2ccccc21
",3.1394,0.7831867847890001,2.3207043070960007
"C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
",4.0803,0.7833143298909999,3.233758779422497
"O=C(CN1CC[NH+](Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)Nc1ccc(F)cc1
",2.1299,0.398129205484,3.2087824910244147
"Clc1ccc(N2CCN(c3ccc(Cl)nn3)CC2)nn1
",1.9,0.849312776959,2.306616591147405
"COc1ccc(F)c(Nc2ccc3ncccc3c2N)c1
",3.7083,0.699213484182,2.0561236204321687
"Cc1cc(C)cc(-n2cnc3ccccc32)c1
",3.64234,0.598169032689,1.9007460166914176
"COC(=O)c1ccc(CNc2cc(OC)c(OC)cc2F)o1
",2.8346,0.821730713905,2.1088557657617883
"C[C@H](SCC(=O)NN1Cc2ccccc2C1)c1nc2ccccc2[nH]1
",3.4041,0.723945834548,3.02064492880306
"Cc1cc2ccccc2c(Cl)n1
",3.19662,0.5551880130560001,1.8434012899146242
"CCC[NH2+][C@@H](CSc1cc2ccccc2[nH]1)C(=O)[O-]
",0.3519,0.734068396164,4.407490475982337
"Cc1cc([N+](=O)[O-])cnc1S[C@@H](C)C(C)C
",3.43482,0.449796988867,3.3136416561578006
"Cc1ccc2c(c1)s/c(=N/C(=O)CS(=O)(=O)Cc1ccccc1)n2C
",2.59052,0.7029957453229999,2.3726699174953243
"C[C@H]1[C@@H]([NH2+]CCc2ccsc2)CC(=O)N1Cc1ccccc1
",2.0436,0.8741666142579999,3.9257193733370577
"O=C([C@H]1C[C@H]1c1ccccc1)N1CCOC[C@@H]1C1CC1
",2.4275,0.8446762674799999,3.23193307781371
"CCc1ccc(/C([O-])=N/S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
",1.9474,0.478843840267,2.440612300446361
"O=C(N[C@H]1CCOC1)N1CCC(c2ccc(O)cc2)CC1
",2.0701,0.880102696014,2.657019831326308
"OCC[NH+](C1CCCCC1)[C@@H]1CCO[C@]2(CCOC2)C1
",0.5344,0.8071070158879999,5.489185373208184
"O=C(C[C@@H]1CCCO1)Nc1ccc(Br)cc1C(F)(F)F
",3.9755,0.862913515148,2.6036619432338743
"Cc1ccc(-c2csc3ncnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)cc1
",4.33642,0.300589753019,2.477563160782734
"O=C1NCCC[C@@H]1C(=O)N1CCN(C(=O)c2ccco2)CC1
",0.0902,0.806300629576,2.8032528017324894
"CC(C)(C)c1ccc(C(=O)C(=O)NCCC(=O)NC2CCCC2)cc1
",2.7319,0.612255499378,2.094575650892363
"Cc1nnc(NC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)s1
",3.72842,0.727249736803,2.2968789338129945
"O=C(/N=C1/N=N[C@H](C2CCCC2)S1)Nc1ccc(Cl)cc1
",4.9432,0.801637443853,3.5082632108975567
"CSc1nc(C2CC2)nc(C)c1C(=O)[O-]
",0.7478199999999999,0.567902439791,3.1049161957269935
"[NH3+][C@H]1CCCC[C@H]1CNc1ncc(Cl)cc1F
",2.0867,0.87600001375,3.8846488960677816
"O=C(N/N=C/c1ccccc1[N+](=O)[O-])C1CCCCC1
",2.6252,0.51879782458,2.084439682031114
"CC(=O)Nc1ccc(C[NH+]2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)cc1
",1.151,0.811582012606,3.624887223209816
"CC[C@@H](C)NC(=O)[C@@]1(CC)CCCN1C(=O)OC(C)(C)C
",3.0808,0.856866296445,3.399893749344709
"Cn1cc([C@H](O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
",1.1834,0.572287760775,2.6560972982196076
"COc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1
",3.2976,0.7960728127910001,1.610756855946061
"O=C(Nc1nnc(-c2ccsc2)s1)c1cccc([N+](=O)[O-])c1
",3.4271,0.5708050054070001,2.215943137406537
"Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2Cc2ccccc2)o1
",2.94002,0.572962675165,3.2181059504390417
"O=Cc1cc(Br)co1
",1.8546,0.613272271538,3.456373365279953
"Cc1c(C(=O)NC2CCN(C(=O)c3ccsc3)CC2)nc2cc(Cl)ccn12
",3.39222,0.715365822276,2.6097337540458145
"Cc1c(CN2C[C@H](C[NH3+])CC[C@@H]2C)cnn1C
",0.57092,0.8513916150669999,3.910852803596424
"N#Cc1ccc(OCCCN2C(=O)N[C@]3(CCSC3)C2=O)cc1
",1.75468,0.6613830600680001,3.3928955651622017
"CC(C)(C)OC(=O)N1CC[C@H](C(=O)N(Cc2ccco2)Cc2ccco2)C1
",3.6584,0.776959494334,2.822793607656166
"C[C@@H](c1nnnn1-c1ccccc1)N1CCC(O)(C(F)(F)F)CC1
",2.1125,0.929798860847,3.1875278381699967
"Cc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1
",0.87382,0.8800987034200001,2.0896383228639657
"C[NH2+][C@@H](c1ccc(C)c(C)c1)[C@@H]1CN2CCC[C@@H]2CO1
",1.40094,0.912796064133,4.2123049331815725
"O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)COc1ccccc1
",0.7688,0.850099480991,2.739246340396688
"CN(C(=O)c1ccc(C(=O)OCc2[nH+]ccn2C)cc1)c1ccccc1
",2.4728,0.663634224905,2.915703709837881
"COc1cccc(CNC(=O)CCNC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1
",2.3504,0.500526278664,2.2190934943068465
"CCn1ncnc1C[C@@H](C[NH2+]C1CC1)c1ccccc1Br
",2.1126,0.834798951135,3.93666438365922
"CCC(CC)CN(CCC#N)C(=O)c1cccnc1
",2.87368,0.750343697878,2.4001125139163886
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",1.9645,0.8877219154260001,2.5631396689636183
"NC(=O)[C@H]1CCC[NH+](CCNc2ncccn2)C1
",-1.3313,0.638438364563,4.468962607083045
"COc1c(CNC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)c(C)nn1C
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",4.86196,0.6731184759659999,2.7993051631227464
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",-0.2545,0.7550352944859999,3.628674599551453
"C[C@@]([NH2+]CC(=O)NC1CCCCCC1)(C(=O)[O-])C(F)(F)F
",-0.5403,0.6958325262630001,3.944922790252627
"O=S(=O)(CCC1CC1)N1CCO[C@H](c2ccccc2F)C1
",2.3289,0.8390670854860001,2.869544866058177
"O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)[C@H]1CC(=O)N(c2ccccc2F)C1
",2.7417,0.7582248515510001,2.904492099725937
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",1.75022,0.864742320784,3.0446989555786432
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",3.5769,0.583517270134,2.683455176797967
"O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)C1c2ccccc2Oc2ccccc21
",4.4905,0.633877574989,2.9569150222095857
"O=C(CCSc1nnnn1C1CCCCC1)N1CCc2ccccc21
",3.2498,0.756356579472,2.38227722370263
"CC(C)/C(=C\c1cc(F)ccc1F)C[NH2+]C1CC1
",2.73,0.8254040859399999,3.6289969016591055
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",3.0237,0.858972893106,2.68685709260755
"CC(C)(C)c1ccc(OCC(=O)NNC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1
",0.6985,0.583051062373,4.4707958414170825
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",3.12202,0.8152248737119999,2.5984087778656946
"C[NH2+]C1CCC(N(C)C(=O)c2ccccc2O)CC1
",0.9686,0.865800759455,3.1111543136261144
"CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
",0.8548,0.61384266881,2.291325493558656
"Cc1ncccc1O[C@@H]1C[C@H](Cl)C12CCCCCC2
",4.48912,0.7119624556,3.816190395104667
"N#Cc1cc2cc3c(cc2nc1[S-])OCCO3
",1.78348,0.664842104423,3.140705828308373
"CC[NH2+][C@H](c1ccc(F)c(F)c1)[C@@H]1CN2CCC[C@@H]2CO1
",1.4524,0.920467752156,4.333476685347809
"CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3)nn12
",4.1954,0.442578362651,2.408045829769604
"O=Cc1ccc(OCCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
",1.4309,0.754132362417,2.9538440707393394
"C[C@H]1CCCN(C(=O)Nc2ccc(CCC(F)(F)F)cc2)[C@H]1CO
",3.8062,0.846057265032,3.102253142692768
"CCOC(=O)c1ccc(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)cc1
",4.2138,0.766413535496,2.6784048565465515
"COC[C@@H]1CCN(c2[nH]c3ccc(N)cc3[nH+]2)C1
",1.0369,0.8071202846809999,4.088525005787013
"CCc1cccc(C)c1NC(=O)CSc1nnc(SC)s1
",3.86162,0.784089379308,2.2569377534178283
"COc1cc(F)c(C(=O)c2ccccc2SC)c(F)c1
",3.9263,0.609994620574,2.1648811100767524
"O=C(CC1CCCC1)NCC(=O)N[C@H]1CCCN(c2ccccc2F)C1=O
",2.1338,0.802504283672,2.688309951838301
"CCC(CC)N(C(=O)[C@@H]1CC(=O)Nc2ccccc21)C1CC1
",3.292,0.891253607491,3.1147091519396595
"CCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N2CCNC2=O)C1
",1.57202,0.864568610837,2.8052850763267685
"O=S(=O)(CC1CCOCC1)N[C@H](CO)c1ccc(Cl)cc1
",1.7194,0.837290785824,2.826612401912154
"Cc1nonc1OCCNC(=O)c1ccc2nc(-c3ccccc3)cn2c1
",2.50152,0.528427717081,2.5083785421690834
"Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
",4.5750199999999985,0.5548492300010001,2.338397815796684
"CCOC(=O)C1CCC([NH+]2CC[C@H](c3cc(OC)cc(OC)c3)C2)CC1
",2.1979,0.790790428212,4.090302370218952
"Cc1[nH]nc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1[N+](=O)[O-]
",1.34692,0.653383677454,2.5955361693746344
"Cc1cc(Br)cnc1N1CCC[C@H]1CCC[NH3+]
",2.14342,0.928792997165,3.619810037375301
"Cc1nc(SCC(=O)c2cccc(Br)c2)oc1C
",4.02894,0.6058142253800001,2.261706502914992
"CCC1(CC)CN(CCOC)c2ccccc2C[NH2+]1
",1.7752,0.883491505551,3.5199668922424667
"CCC[NH2+][C@@]1(CO)CC[C@H](Sc2cccc(OC)c2)C1
",2.0443,0.813056684683,4.3845533221692685
"Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCc1nc(-c2ccco2)no1
",4.48712,0.58239185522,2.834754553209672
"CC(C)(C)c1noc(CCC(=O)NCC(C)(C)c2ccncc2)n1
",2.7887,0.875253302305,2.556618118675333
"C[NH+]1CCN(CCOc2ccccc2C[NH+]2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)CC1
",-0.0435,0.7538841444959999,6.045755199673367
"C[C@@H](NC[C@@H](C)[NH+]1CCCCC1)c1cc(F)cc(F)c1
",2.0727,0.849254975466,4.359356488739541
"C[C@@H]1CC[C@@H](Nc2ccccc2C[NH+]2CCC(CO)CC2)C1
",2.0743,0.782180363327,4.222600382952443
"CCC[NH2+]C[C@@](C)(O)c1ccc(Cl)c(OC)c1
",1.5295,0.767693671828,3.810064970485668
"CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C(C)=O)c1C
",3.42042,0.668888592866,2.267405158893707
"COC(=O)c1ccc(CNCCNC(C)=O)nc1
",0.0939,0.56809001108,2.0576391182996066
"COc1cc2c(C(=O)Nc3ccc(F)cc3F)cn(CC(C)C)c(=O)c2cc1OC
",4.2052,0.6279149579309999,2.283003113413612
"COC(=O)[C@H]1CN(Cc2ccc(-c3nc4ccccc4s3)o2)CCO1
",2.9301,0.662416086802,2.908015002564916
"Cc1cccc2c(CC(=O)NC3(c4cccc(F)c4)CC3)c[nH]c12
",3.96342,0.7242205756919999,2.4191812202796115
"Cc1ccc(C(=O)N[C@@H](C)CCCO)cc1[N+](=O)[O-]
",1.7940200000000002,0.610463261449,2.4275927384257763
"Cc1nc(C[NH+]2CCC(CNC(=O)C3[C@H]4CCCC[C@@H]34)CC2)cs1
",1.79882,0.8583305731890001,4.6083341106639
"CC(C)(C)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)o1
",2.7138,0.91867526209,2.9146626683000143
"Cc1nc(CCNC(=O)Nc2cncc3ccccc23)cs1
",3.36392,0.7612628508399999,2.2420171071867583
"CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(-c2ccccc2)nn1-c1ccccc1
",3.7303,0.618858061837,2.835346871099409
"O=C(NCCC(=O)N1CCCCCC1)c1ncccc1C(F)(F)F
",2.6229,0.911246930125,2.2080548476180315
"CCN(C(=O)c1ccc(F)cc1)C1CCCC1
",3.2304,0.774966379456,1.7856088895328632
"CC(=O)c1cc(Cl)ccc1OCc1cc(=O)n2ccccc2n1
",3.1295,0.681151656188,2.1517369327371494
"CNC(=O)NCC(=O)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1
",0.2632,0.795914149783,3.1344098275856727
"CN(Cc1ccccc1)C(=O)c1cccnc1-n1cncn1
",1.9345,0.7413764972560001,2.1271481168021413
"CCCOc1ccc(C(=O)N2CC[C@H](O)C2)cc1OCCC
",2.471,0.839892891876,2.4178147655750983
"COC(=O)c1c(N)sc2c1CC[NH+](C(C)C)C2
",0.4663,0.7708339207350001,4.383780355101052
"Cc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)n(C)n1
",0.95822,0.8625278152310001,4.566712148039842
"FC(F)(F)COc1nc(Br)cs1
",2.8467,0.811209473397,3.077476657561683
"COc1cccc([C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCC2CC2)c1OC
",3.7392,0.688465609088,3.025695997935723
"Cc1ccc([C@]2(C)NC(=O)N(C[C@@H](O)COCc3ccco3)C2=O)cc1
",1.93272,0.742403417999,3.1025902151766602
"C[C@H](NC(=O)C[NH+]1CCCCCCC1)c1ccco1
",1.3058,0.871695960475,4.027611874583736
"Nc1c(Nc2cccc3cccnc23)ncnc1Oc1ccc(Br)c2cccnc12
",5.4536,0.357560522221,2.5321805012696608
"Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)n1
",4.52494,0.461548425504,2.329021589255761
"CN(Cc1cc[nH]n1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCOc4ccccc4)C(=O)[C@@H]13)O2
",1.2291,0.70491622387,5.247797361554275
"CCCn1nnnc1CSc1nc(C)cc(C(F)(F)F)c1C#N
",2.9693,0.76974761982,2.7478584542925155
"Cc1ccc2[nH]c3nc4nnc([S-])n4nc3c2c1
",1.36802,0.48555427785,3.4783314023232745
"CCCOc1ccccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1CC
",3.4989,0.765973005706,2.8255016001176947
"Cc1cc([C@H](C)NC(=O)c2cc(C#N)cs2)c(C)s1
",3.78912,0.906570887948,3.0531327836746467
"CCN(C(=O)C[C@H]1CCS(=O)(=O)C1)[C@H](C)c1cccc(OC)c1
",2.4295,0.798292050529,3.111756015772487
"Cc1ccc([C@@H](C)N(C)C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])cc1
",2.70522,0.8506817062450001,3.5970455182390566
"Cc1cccc(CN(C)[C@@H](C[NH3+])c2ccc(F)cc2F)n1
",2.0832200000000003,0.92062061378,3.3072779910862757
"C[C@H]1CN(C(=O)c2ccc(N3CCCCCC3)nc2)C[C@@H](C)O1
",2.7114,0.8372935090829999,2.8505950767115475
"CCc1ccc(CC(C)(C)O)nc1
",1.9574,0.773315539127,2.3377210686901453
"CCC(CC)[C@H](C)n1c(=S)[nH]c2ccc(C)cc21
",5.00451,0.736534421231,3.156299658606722
"C#CCNC(=O)CN1CC[C@H](C)c2ccccc21
",1.7496,0.825146538193,2.8722361439700967
"O=C1CNc2ccc(C(=O)N3CCC[C@H](c4ccc(C(=O)[O-])cc4)C3)cc2N1
",1.4339,0.850039000801,3.171658500197407
"COCC(=O)Nc1ccc(-c2nc(C)cc(=O)[nH]2)cc1
",1.3302200000000002,0.8895882090839999,2.1710092019848446
"CC[NH+](CCC#N)[C@@H](C)C(=O)Nc1cccc(C(=O)NC)c1
",0.19168,0.6888914439899999,3.906945863721674
"Cc1cc(NC(=O)CN2C(=O)CCOc3ccccc32)n(C)n1
",1.48272,0.939979890173,2.269082021494544
"O=C(NC1CCCC1)C1CCN(c2ccc(-c3ccccc3)nn2)CC1
",3.4188,0.899148283981,2.04317014880432
"Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)N2CCc3ccccc3C2)N(C)S(=O)(=O)N1
",0.89302,0.819178862373,3.706729281966811
"Cc1ccc(C(=O)N2CCC([NH+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)s1
",1.23462,0.840550386011,4.190056424273005
"Cc1cc(N)nn1Cc1ccc(F)cc1Cl
",2.61452,0.87300708888,2.224986587236444
"O=C1NCCCN1C1CC[NH+](CC2=Cc3cc(Cl)ccc3OC2)CC1
",1.5784,0.8649138936149999,3.8121804247962414
"COc1cc(C)ccc1OS(=O)(=O)c1cccc(Cl)c1
",3.42472,0.795016227973,1.8547776135732548
"C[C@H]1CCOCCN1C(=O)NCc1ccccc1-n1cccn1
",2.1927,0.947399211565,2.7988478955579463
"CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1c(C)noc1C
",1.75754,0.8087193376240001,2.2272114171721182
"C[C@H](O)CC[NH+](C)Cc1ccc(N(C)C)cc1
",0.5382,0.770447570777,4.090774606770124
"Cc1ccc(-n2nnnc2N[C@H]2CC[NH+]3CCC[C@@H]3C2)cc1
",0.59232,0.8873150104359999,4.596697546362753
"Cc1cc(OC(=O)c2ccccc2)ccc1C#CC#CCN1CCOCC1
",2.90132,0.47592227828,2.546013790465091
"COc1ccccc1NC(=O)NCCc1ccc(C(F)(F)F)cc1
",4.0782,0.8310758049250001,1.7745131713838165
"Cc1ccnc(NC[C@@](C)(O)CN2CCOCC2)c1[N+](=O)[O-]
",0.79332,0.601240384265,3.124095028358321
"CCCCN1CNC(=S)N(c2ccccc2C)C1
",2.70662,0.8377389537800001,2.5016389554036795
"CS(=O)(=O)CC[C@H](NC(=O)Cc1ccn[nH]1)C(=O)[O-]
",-2.3784,0.609505942785,3.5652171728149167
"O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
",5.1443,0.550053133249,2.1270183298204177
"COc1ccc([C@H](NC(=O)C2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1
",3.6539,0.803199298458,2.5454662144135707
"O=C(/N=C1/c2ccccc2CN1c1ncccn1)c1cccs1
",3.1453,0.7177271693539999,2.645380949444421
"Cc1ccc(C)c(Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)ccc2=O)c1
",3.66836,0.59414625783,2.305898929066588
"C=CCNC(=O)CSc1ncnc2c1nnn2CC
",0.6355,0.482505225761,2.6615463794219534
"COCc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])c1
",-0.8417,0.811748279542,3.272597812415865
"CC(C)(CNC(=O)C(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccncc1
",1.3521,0.7076927277770001,2.3504093377843525
"CC[C@H](NC(=O)C(C)(C)F)C(=O)N1CCOCC1
",0.4881,0.816229028188,2.8777915738343514
"Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc2c(c1)COC2
",3.36734,0.898409818063,2.4205788430256088
"Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(C(=O)CCc2ccccc2)C1
",2.3987,0.660692035189,2.884506112767763
"O=C(Cc1cccs1)NCCn1nc(-c2ccccc2)ccc1=O
",2.3307,0.750513214155,2.069980056737272
"C=CCCOC(=O)c1cn(C)nc1-c1ccc(F)cc1F
",3.0982,0.476963467616,2.3972505169838936
"Cc1ccc(C(=O)N[C@H]2CCCCNC2=O)c(F)c1
",1.53262,0.8587831484909999,2.5200957009460527
"O=C(Nc1nc2c(s1)C(=O)CCC2)c1cccc(OCC(F)F)n1
",2.9533,0.8853641982089999,2.7245316727683004
"CCN(C(=O)c1cc[nH]n1)[C@H](C)c1ccc(C#N)cc1
",2.50468,0.924362349337,3.197587272904202
"CC1(C)CCCN(C(=O)NC2CCC(O)CC2)CC1
",2.5116,0.766483881084,2.338643428285041
"C[C@H]1CCCN(C(=O)N[C@@H](C)C[NH3+])C1
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"CCc1cc2c(CN3CCC4(CC3)OCCO4)cc(=O)oc2cc1O
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"O=C(Cc1ccccc1Cl)OCc1ccc(-n2cccn2)cc1
",3.8116,0.649061293457,1.9523186478303212
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",3.3687,0.888574402395,1.682250208346904
"[NH3+][C@@H](Cc1ccc(F)cc1C(F)(F)F)C(=O)[O-]
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",3.1434,0.688715004647,2.235877630132748
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"CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)cc1Cl
",3.3751,0.7494303115800001,3.1683097644816334
"N#CCOc1cccc(C[NH2+]Cc2csc3ccccc23)c1
",3.06728,0.751545417009,3.10119578322226
"O=C(C[NH+]1CCCC1)N1CCN(Cc2cncs2)CC1
",-0.534,0.8441918639730001,3.7711966298112554
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"O=C(Nc1nc(-c2cccnc2)cs1)c1cccc(F)c1
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",1.4636,0.780727231716,3.848944127326945
"C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCOc2ccc(Cl)cc2)C1=O
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"Cn1nc2c(cc1=O)C[NH+](Cc1ccc(Br)cc1)CC2
",0.684,0.892494892016,4.128836680075978
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",4.257,0.864532186938,3.244674948816176
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"C/C=C/COC(=O)C[C@@H](NC(C)=O)c1ccc(Br)cc1
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",3.2537,0.66193462634,2.0952170860983763
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"Cc1nc(CNc2cc(Cl)ccc2OCCS(C)(=O)=O)no1
",2.06692,0.823882023039,2.4368393723191666
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",4.83678,0.720581969313,2.7251127979863004
"Cc1cc(S(=O)(=O)N[C@@H](CO)C(=O)[O-])ccc1OC(C)C
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",2.1775,0.724769336913,2.4253455512427653
"C/C(=C/CC[NH2+]C(C)C)c1ccccc1C(F)(F)F
",3.4706,0.7732451870199999,3.37734034623945
"CC(C)[C@@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1cc(-c2ccco2)on1
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",4.49524,0.424433355249,3.0536370434407587
"CCC([NH3+])(CC)C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-]
",-2.3673,0.679814137333,5.608059891951822
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",3.8306,0.430188267087,2.6315946102888503
"CC(C)(C)NC(=O)CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21
",1.5206,0.8574962586489999,2.350156412540585
"C[C@@](O)(CNC(=O)c1cccc(-n2ccnc2)c1)c1ccc(F)cc1
",2.6489,0.7482213247470001,2.701143472859816
"O=C1c2c(ccc(Br)c2Cl)NC1/C=N/Cc1ccccc1Cl
",5.0037,0.7088988472300001,3.482150745723982
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc1ccccc12
",3.7287,0.703902673425,2.687486375414723
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"COc1cc(OC)cc(-c2ccc(Cl)nn2)c1
",2.8142,0.834789007812,2.0035300433790173
"COC[C@@H](NC(=O)CCc1nc2ccccc2s1)C(N)=O
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",4.5331199999999985,0.470118488641,2.918466171137577
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",4.4079,0.633833953133,3.5897883737827723
"C[C@H](NC(=O)c1ccc2c(c1)[C@H](NC(=O)Cc1ccc(O)c(O)c1)CCC2)c1ccccc1
",4.3251,0.407863310551,2.962299607579517
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",2.6713,0.7436142488770001,2.7372785322520343
"C1=C[C@@H]([NH+]2CCC(c3nc4ccccc4o3)CC2)CCC1
",2.6988,0.8552554724079999,4.18950493310977
"CN1CCN(C(=O)CN2CCCCCCC2=O)c2cc(F)ccc21
",2.4012,0.834938017285,2.379222849238888
"C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C1(O)CCCCC1
",1.9197,0.7819809152959999,3.098064705845834
"COc1cc(C=NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1OCc1ccc([N+](=O)[O-])cc1
",3.5694,0.19498924161,4.705426778574754
"CC[C@@]1(C)CCCN(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)C1
",1.2737,0.8128938545059999,4.594591587579805
"C[C@H]1CCN(C(=O)Nc2cccc(C(N)=O)n2)[C@H](C)C1
",1.8328,0.869171344995,3.081322008220062
"CCOC(=O)c1ccc(CN2CCOC3(CCOCC3)C2)o1
",1.8377,0.796285466985,3.099049024259962
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"CN(C)N(C(=O)c1cc(F)c(F)cc1Cl)[C@H]1CCS(=O)(=O)C1
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"O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCCCC1
",4.5651,0.702707540544,2.1835665524007237
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",-2.116,0.569727809381,4.491785829257236
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",2.2137,0.7754011523019999,3.0866707925259105
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"Cc1nc2ncnn2c(NC[C@@H]2CCC[NH+](Cc3cccs3)C2)c1C
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"CC(C)C[C@@H](C(=O)Nc1ccc2oc(=O)ccc2c1)N1CCCCC1=O
",3.1587,0.8231132804919999,2.8125595361469813
"[NH3+][C@H]1CCC[C@@H]1CC[S@@](=O)c1ccc2c(c1)CCC2
",2.0836,0.904069894376,4.278560819628968
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",2.487,0.708094598415,2.1692918166191806
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",3.29652,0.593727107052,2.6888998680753264
"CCC[C@H]1CN(C(=O)CCn2c(C)c(C)sc2=O)CCO1
",1.94424,0.8395231892749999,3.063659688699006
"CN(Cc1cnn2c1NCCC2)[C@@H]1CCCN(c2ccccc2)C1
",2.7995,0.931791620756,3.1955261240968102
"Cc1ccc(OC[C@H](O)C[NH+]2CCC[C@@H]2c2c(C)n[nH]c2C)c(C)c1
",1.80308,0.754064098064,4.492134301092283
"COc1ccc2cc([C@H](C)C(=O)NCC(N)=O)ccc2c1
",1.5534,0.882754980256,2.4366700335265943
"N#Cc1c(N2CCN(C(=O)C(N)=O)CC2)nc(-c2ccco2)c2c1CCC2
",0.83588,0.8007927768299999,2.738222465334525
"CCC[C@@H]1SCCN1C(=O)c1cnc2sccn2c1=O
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"Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1
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",2.0776,0.7920057375470001,3.3071580455160983
"Cc1ncc(C[C@@H](C[NH3+])c2ccc(Cl)cc2)s1
",2.67312,0.905512684678,3.4132686912214534
"c1cc(CN2CCC[C@@H]([NH+]3CCCC3)C2)no1
",0.3177,0.8391882182670001,4.607418521538196
"Cc1ccccc1C(=O)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1
",2.96362,0.833220926415,2.5701932081949033
"CC[NH+](CC)C1(C(=O)c2ccc(C)c(C)c2)CCCC1
",2.72364,0.81522721528,3.475897893293535
"CC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@@H]3CO)c([N+](=O)[O-])c2)CC1
",2.4129,0.563026789934,2.9003521096804583
"COc1cccc(C(=O)N2CCC[C@H]2c2ccccc2Cl)n1
",3.7209,0.8418431091449999,2.5346571973368857
"O=C(N[C@H]1CCN(C(=O)c2cc(-c3ccccn3)nc3ncccc23)C1)c1cccnc1
",2.7313,0.537922981425,2.87674190005834
"O=C(Cc1csc(NC(=O)[C@@H]2CCC(=O)N2)n1)NCc1cccs1
",1.2806,0.727039257832,2.8875512595247614
"Cc1nnc(N[C@@H]2CCCCC[C@@H]2C(=O)[O-])s1
",0.95722,0.824568224224,3.6045037037600887
"COC(=O)CNC(=O)Nc1c(-c2cccnc2)[nH]c2ccccc12
",2.5244,0.641564616431,2.2503358140234635
"C1C[C@H]2CO[C@H](c3noc(C[C@@H]4C[NH2+]CCO4)n3)CN2C1
",-0.89,0.8169792304440001,4.823247564468688
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",1.03394,0.72490961012,3.7453869932172426
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",1.45052,0.930276501458,2.7443092745782547
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",3.7113,0.880265895331,2.422393461073149
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",3.30762,0.8603161548200001,2.615380404772335
"O[C@H](c1ccc(F)cc1)C1CC[NH+](Cc2cnc(Cl)s2)CC1
",2.4641,0.895598590791,4.158927527007214
"CSc1ccccc1C[NH+]1CCC(CNC(=O)NCc2ccccc2)CC1
",2.7028,0.6400682545440001,3.1717425149052074
"Cc1cc(-c2nnc(CN(Cc3ccco3)C3CCCC3)o2)c(C)o1
",4.48424,0.6294658355889999,2.637783796766737
"C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1
",3.23892,0.494701250905,2.333985133435656
"CC1CCN(C(=O)[C@@H](Sc2nnc(NC3CC3)s2)C(C)C)CC1
",3.4876,0.7750478512219999,3.0840154400470383
"C[NH2+][C@@H](Cc1ccc(C)c(C)c1)c1ncc(Cl)cc1Cl
",3.48224,0.899993061155,3.5123271180590487
"O[C@H](C[C@H]1CCC[NH+]1Cc1ccc(-n2cncn2)cc1)c1cccs1
",1.9998,0.714726903079,4.493309353067334
"Cc1ccc(F)c(C[NH+]2CCN([C@H](C)C(=O)N3CCCC3)CC2)c1
",0.84552,0.8979358867980001,3.747506689389015
"O=C(N[C@@H]1CCCNC1=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1
",2.7409,0.827556175582,3.535860117741388
"CC[C@H](C)NC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1
",3.7626,0.8595489414059999,2.5527141204138086
"COc1ccc(Cl)cc1CNC(=O)N[C@@H](C)c1ccccc1
",3.909,0.8487830729000001,2.164910299073856
"COc1cccc(CCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1OC
",3.5773,0.850262751197,2.984118030197166
"Fc1cccc([C@@H](NC2CC[NH+](C3CCCCC3)CC2)c2ccccn2)c1
",3.2797,0.8338510561489999,3.917539032757381
"C[C@H](Cc1cccs1)NC(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1
",0.9082,0.714953747121,3.714848868075326
"COc1cc(CN2CCO[C@@H](c3cccs3)C2)c(SC)cc1OC
",4.0607,0.6942558442010001,3.083091058855865
"Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CC1
",2.7015,0.855401784316,2.116484769544892
"NC(=O)[C@@H]1CCCC[NH+]1Cc1nc(Cc2ccccc2)no1
",0.0831,0.841100969842,4.143543171413983
"N#Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)sc2c1CCCC2
",4.544980000000002,0.7043621560519999,2.358476874079045
"COc1ccc(-c2n[nH]cc2CNc2cc(OC)c(OC)cc2C)cc1
",4.02302,0.647243519396,2.3978107784449514
"Cc1cc(F)ccc1NC(=O)[C@H](C)Cn1cc([N+](=O)[O-])cn1
",2.51362,0.677623483057,2.6977618127215006
"O=C(NC[C@H]1NN=C2CCC[C@@H]21)c1cnc(C[NH+]2CCCC2)s1
",0.1795,0.737602344863,5.084835944667121
"CCOc1ccc(-c2csc3ncn([C@H](C)C(=O)[O-])c(=O)c23)cc1
",1.8346,0.7103336415449999,3.051618538514428
"COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)NC(C)C)cc1
",2.2161,0.898187571831,2.2731739690897217
"[NH3+]C[C@@H]1CC[C@@H](c2nc3cccc(Cl)c3s2)O1
",2.4117,0.910362674827,4.052724896852712
"O=C([O-])c1cccc2c(=O)oc(=O)[nH]c12
",-1.1552,0.667621558816,2.9660760831566364
"Cc1ccc(CN(C(=O)CSc2ncnc3ccsc23)C2CC2)o1
",3.87602,0.47779629725,2.6372053792408554
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c1
",2.79094,0.7985117253280001,1.9690319480021312
"O=[N+]([O-])c1ccc(NC(C2CC2)C2CC2)c([N+](=O)[O-])c1
",3.1035,0.627848427556,2.425685026160668
"Cc1cc(C)c([C@H](C)[NH2+]Cc2ccc(C(N)=O)o2)c(C)c1
",2.12836,0.887147599805,3.716033331027642
"CN1CCO[C@@H](COc2ccc(C(=O)[O-])cc2N)C1
",-0.6583,0.758565205247,3.2724800260549074
"CCN(C(=O)c1ccsc1)c1cc(C)cc(C)c1
",4.03164,0.7852247332500001,2.229896349068838
"Cc1nc(C2CCN(C(=O)Nc3ccc(C)c(C(=O)N(C)C)c3)CC2)no1
",2.7997400000000003,0.890047230961,2.395540731068792
"COC1CC[C@@H]2CC[C@H](CC1)C2=NNS(=O)(=O)c1ccc(C)cc1
",3.24452,0.834183229695,4.052001633359128
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)CC[C@@H]2C)c1
",2.9761,0.828695204648,2.9592932432172425
"C[C@@H](NC(=O)Nc1ccc(C(N)=O)c(Cl)c1)c1ccccc1
",3.3216,0.793330936306,2.202136390275093
"Cc1cc([C@H](O)CCC[C@H]2CCCO2)c2ccccc2n1
",3.92592,0.8745241366390001,2.9684258873706177
"O=C(Nc1ccccc1Cl)N[C@H](CO)Cc1c[nH]c2ccccc12
",3.5464,0.557957092461,2.4708723297588744
"CC(C)CC[NH+](C[C@](C)(O)C(=O)[O-])C1CCCC1
",-0.6391,0.664734855778,5.021184278680678
"Cc1ccsc1-c1cnc(CNCc2ccc(F)cc2)s1
",4.60892,0.7100762588510001,2.4087508083262428
"COC(=O)C1CCN(c2ncnc3[nH]ncc23)CC1
",0.7423,0.8163212920049999,2.4492950973706726
"Cc1cnc(N2CCN(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
",3.27822,0.6265709251199999,2.101758707885077
"Cn1cc(C(=O)OCc2nnnn2-c2ccccc2)c(-c2cccs2)n1
",2.4813,0.5039279287489999,2.4357479105162927
"CSCCOC(=O)c1csc2c1CCCC2
",3.1467,0.6029365796339999,2.479928074010539
"O=C(Cc1ccccc1)NN[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
",4.5367,0.4631343091390001,2.5719574271023067
"COc1c(Cl)cc(C(=O)Nc2cccnc2)cc1Cl
",3.6493,0.915600733911,1.8711502497654455
"CCC[NH+]1Cc2cccc(NC(=O)C(=O)NCc3cccc(OC)c3)c2C1
",1.2586,0.680335500054,3.5598318299601766
"CCc1ccc(C(=O)CCC(=O)N2CCC[C@H]2CN2CCOCC2)cc1
",2.5351,0.701861185584,2.5963325603830203
"O=C(Nc1ccc(-n2cncn2)nc1)N1CCO[C@H](c2ccc(F)cc2)C1
",2.4068,0.767519202898,2.8688214378206727
"O=C(Cc1ccc(-n2cccc2)cc1)N(C[C@H]1CCCO1)[C@@H]1CCSC1
",3.5329,0.7618809866320001,3.306564013980596
"COc1ccccc1/C=C\C=c1/sc2nc(-c3ccccc3OC(C)=O)nn2c1=O
",2.9647,0.361878246979,2.592789954026204
"COC(=O)[C@@H]1CN(C(=O)Nc2ccc(C)cc2)C[C@@H]1C
",2.26782,0.8446882584020001,2.769899350877404
"COC(=O)Nc1ccc(CNC(=O)c2cc(-c3csc(C)n3)c[nH]2)cc1
",3.55492,0.624463741316,2.299600383434555
"CCSC1(CNC(=O)[C@@H]2CCCN(C(=O)CC)C2)CCOCC1
",2.0535,0.806225418033,3.4300681693369803
"Cc1cccc(-n2nnnc2SCC(=O)N[C@H](C)c2ccc3ccccc3c2)c1
",4.09342,0.47262403111,2.5722432671658577
"COc1ccc(/C=C/C(=O)N(Cc2ccccc2OC)C2CC2)cc1F
",4.0473,0.678019606648,2.1542149478409005
"Cc1ccccc1N1C(N)=[NH+]C[C@]1(C)c1ccccc1C
",1.43414,0.8828124437360001,3.5360846313776038
"C/[NH+]=C(\NCc1cccc(OC)n1)N[C@@H]1CCS(=O)(=O)C1
",-1.9771,0.468023514163,3.7867821541937694
"COc1ccc(NC(=O)c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1Cl
",4.4286,0.669572508578,1.875277525784432
"CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12
",3.1393,0.655770911751,3.698869024435012
"Cn1nccc1C[NH+](C)CCOCc1ccccc1
",0.6516,0.754751563046,3.6645984480103095
"C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21
",4.6045,0.598212979086,2.8834406684911262
"C[C@H](c1ccccc1)[NH+]1CCn2c(nc3cc(NC(=O)c4ccccc4Cl)ccc32)C1
",4.1017,0.491584280391,3.7123162101373146
"Cc1cc(C)c(N[C@@H]2CCc3cc(N)ccc32)c(C)c1
",4.29346,0.762847500499,2.668827382794312
"Cc1ccc(OCc2ccc(C(=O)N3N=CC[C@]3(O)C(F)(F)F)o2)c(C)c1
",3.55804,0.8564128778219999,3.264251485979833
"O=C(C[NH+]1CCN(Cc2cccs2)CC1)NCCc1c[nH]c2ccccc12
",1.2888,0.582495139055,3.2633584618380205
"Cc1nc2ccccc2n1CCCNc1ncc(C(N)=O)cc1Cl
",2.99422,0.6666737198920001,2.247260858288662
"C[C@H]1CN(CCNC(=O)CCc2nc(C(C)(C)C)no2)C[C@@H](C)O1
",1.5251,0.8550475103820001,3.2108720238116497
"CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2ccc(F)c(Cl)c2)n1
",5.651,0.50422070444,2.9844747088346337
"Cc1ccc(C)c(NC(=O)c2c(N)n(N)c3nc4ccccc4nc23)c1
",2.7496400000000003,0.480625262377,2.3990035674404773
"CCOc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c2ccccc12
",1.5824,0.826618544788,3.713408577876395
"Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCC[C@H]1C(N)=O
",1.99172,0.886534416632,2.8919207199151167
"CCCCNC(=O)C[NH+]1CCC[C@@H](c2c(-c3cc(C)no3)cnc3cc(C)nn23)C1
",1.6797400000000002,0.582296938985,4.466084857698869
"COc1cc(/C=C2/CCn3c2nc2ccccc2c3=O)cc(OC)c1OC
",3.3666,0.696753271972,2.290635652147712
"Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCc4cc(S(C)(=O)=O)ccc43)cc12
",4.39192,0.443384831756,2.4505414658401588
"Cc1cc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)s1
",4.83274,0.704886575882,1.886508530370284
"O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@@]2(O)CCCC[C@H]2C1
",2.2702,0.659856375651,3.2549669534139003
"COc1ccccc1[C@H](C)[NH+](C)CCC(=O)N1CCc2sccc2C1
",2.3074,0.860113965496,3.8352932335024574
"C/C(=N\NC(=O)c1[nH]nc(O)c1C)c1cccs1
",1.63922,0.586048485956,2.8762265029149905
"CC(C)N(C(=O)CCc1ccc(F)c(F)c1)C1CCCC1
",4.077,0.771684299472,2.1744396416523277
"Cc1sc2nc(CN3C[C@@H](C)O[C@H](c4ccccc4)C3)nc(N)c2c1C
",3.85234,0.7364733289040001,3.2256156758322585
"COCCN1C[C@H](C(=O)N2CCC(C(=O)[O-])CC2)CC1=O
",-1.5302,0.6504426664190001,3.0969047815372037
"C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(N(C)C)cc1
",3.4327,0.594936323666,2.4984419598691936
"C[NH2+]CC(C)(C)Cn1cc[nH+]c1C
",-0.16998,0.694355928241,5.4679527170417925
"[O-]c1nncc(N/N=C/c2ccc3c(c2)OCO3)c1Cl
",1.3783,0.685528904041,3.0434683152853363
"C[C@@H]1CN(C(=O)CCC(=O)N2CCOCC2)C[C@H](c2ccccc2)O1
",1.614,0.838369605404,2.9367152811730985
"C#Cc1cccc(N(CC(=O)N2CCC[C@H](NC(C)=O)C2)C(C)C)c1
",2.0098,0.8379593598749999,3.0586205278317866
"Cc1nc(N[C@@H](C)c2ccccc2-n2cccn2)c2nc(C)oc2n1
",3.59344,0.598671055872,3.2153543070960016
"[NH3+][C@H]1CC[C@H](Nc2cnn(CC(=O)NC3CC3)c2)C1
",-0.2634,0.707812776731,3.8045014500594334
"COc1ccc(CNC(=O)Nc2ccc(F)cc2OCC(F)F)cn1
",3.1949,0.7882418038210001,2.2941859614513667
"NC(=S)c1nccnc1NCCCC(=O)NC1CC1
",0.5815,0.508787822167,2.4389366068046336
"Cc1cc(NC(=O)C[NH+]2CCc3[nH]c4ccccc4c(=O)c3C2)ccc1F
",1.55532,0.664645361946,3.6765225392508882
"CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(F)c3)[C@@]1(C)Oc1c(OC)cccc12
",3.5580000000000003,0.589601119122,4.305346646817937
"Cc1cccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)c1
",2.49632,0.8722591642299999,2.8454118484180797
"O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)c1nc(Cl)ccc1Cl
",0.7034,0.565410186638,3.4962190279251986
"C[C@H](N[C@@H](c1ccc(Cl)cc1)[C@@H]1CN(C)CCO1)c1nccs1
",3.519,0.873384952905,3.628401858868495
"c1ccc(CCN2CCc3[nH]c[nH+]c3[C@H]2c2cnn(-c3ccccc3)c2)cc1
",3.2047,0.577661226139,3.5844073188787235
"C[C@@H]([C@@H](C)N(C)C(=O)c1sc2ccccc2c1Cl)S(C)(=O)=O
",3.4483,0.821916370971,3.3041994711487304
"CC1(C)CCC(O)(CNC(=O)[C@H]2C=C[C@@H]([NH3+])C2)CC1
",0.6205,0.667749760325,4.410475118698487
"CC[NH2+][C@@H](Cc1ccccc1C)c1cscc1C
",3.23204,0.836451395473,3.827455148494984
"C[C@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4[nH]3)c2C#N)C1
",4.35168,0.629722958305,2.8702353296137897
"CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
",2.0478,0.733300942234,1.959840613969087
"Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1
",1.28762,0.926588450914,2.044627203340603
"COC(=O)[C@H]1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21
",2.8352,0.7062045963150001,2.773961899890248
"CCC[NH2+][C@H]1CCCc2nc(-c3ncc[nH]3)ncc21
",1.2175,0.876278748539,4.337566300158162
"CCC1(CC)[C@@H](NC(=O)c2cc(=O)[nH]c3cc(F)ccc23)[C@H](C)[C@@H]1OC
",3.2367,0.846271373081,3.8376824352027024
"COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(CC(N)=O)c2cc1OC
",0.95,0.560712617194,2.3067587442448776
"COc1cccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C)n4n3)C2)c1
",2.29642,0.7639342764820001,2.719688204355013
"O=c1c2ccccc2n(Cc2ccccc2)c(=O)n1Cc1cccc(Cl)c1
",3.9132,0.523656149907,1.8430768494119858
"C#CCCN1CCN(C(=O)Cc2cc(C)[nH]n2)CC1
",0.42812,0.8156897304649999,2.6132335589091333
"CCC(=O)N[C@@H]1CCC[NH+](C/C=C/c2ccccc2OC)C1
",1.2819,0.840871309042,4.109201138446949
"CN(C)c1cccc(C(=O)N2CC[C@]3(C2)C(=O)N(C)c2ccccc23)c1
",2.5129,0.8356372629340001,3.230974935833463
"O=C(Nc1c(F)cccc1F)C(=O)NC1CCCCCC1
",2.7423,0.647628163764,1.9947244548519867
"CC(=O)N[C@H](CO)C(=O)N1CCc2c(nc(-c3ccccc3)nc2N(C)C)C1
",0.5913,0.799059526509,2.919821858185573
"Cc1cc([C@H](C)NC(=O)Nc2ccc([S@](C)=O)cc2)c(C)o1
",3.51654,0.884449694265,3.0979635560293666
"C[NH+]1CC[C@@H](NC(=O)NC2CC=CC2)[C@@H]1c1ccc(Cl)cc1
",1.6859,0.7350824843189999,4.472995433091409
"Cc1cc(N2CC[NH+](CC(=O)N3CCC[C@H](c4csnn4)C3)CC2)nc(C(C)C)[nH+]1
",0.29012,0.753367221003,5.000878892566315
"Brc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
",3.6008,0.758534099358,1.9964665524530292
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCCSC[C@H]1C[NH+]1CCCC1
",1.2212,0.6627959019430001,3.9826295203943265
"O=C(Nc1cc(F)ccc1-n1cccn1)C(=O)N[C@H]1CCCC[C@@H]1CO
",1.6172,0.728330045729,3.1589071519237333
"O=C(COc1ccc2ccccc2c1)NOCc1ccccc1
",3.4666,0.694069589013,1.8406424879059602
"Nc1ccccc1C(=O)NCc1ccc(C(=O)[O-])o1
",0.1553,0.7794667381720001,2.4369119333648666
"Cc1ccc(N[C@H](C)C(=O)Nc2cc(C)on2)cc1
",2.73054,0.881124908973,2.3835517241681146
"COC(=O)[C@@H](N)C(=O)c1ccc(F)cc1
",0.5087,0.457977930217,2.4813304204925064
"CSCCCn1c(=C(C#N)C#N)s/c(=C\c2ccsc2)c1=O
",1.7510599999999998,0.7786398319140001,3.1442206276582203
"CCC(CC)C(=O)Oc1ccc(S(=O)(=O)N(C)C)cc1
",2.2785,0.598089839974,2.0905927184683613
"COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1
",3.539,0.806286477073,3.1711240228184927
"C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)c1ccncc1
",3.5259,0.649431975577,2.5410516487870733
"Cc1cccc2c(CCNC(=O)NN[C@@]3(C)CCS(=O)(=O)C3)c[nH]c12
",1.39982,0.608563424877,3.404360680722375
"COc1cc(OC)cc(C(=O)NCSc2nc(-c3ccc(C)cc3)cs2)c1
",4.61532,0.442836654416,2.3312696181816768
"COc1cc(C(=O)N2CCC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1OC(C)C
",3.0668,0.775793349014,3.461026716643212
"CCC(=O)N1CCC([NH+]2CCN(c3ccc(OC)cc3)CC2)CC1
",0.8011,0.900660469683,3.298672268872962
"Cc1cscc1C[NH+]1CCC(=O)[C@H](C)[C@@H]1C
",1.43882,0.835419906252,5.219967554249987
"COc1ccc(C(=O)Nc2ccc(F)c(N)c2)cc1O
",2.3744,0.7518089739920001,1.8294743967900384
"C[C@H]1CC(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)C[C@H](C)O1
",3.13168,0.835235613441,3.2199038510539215
"O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)N1CCCCC1
",1.3791,0.634014907258,4.222810667699223
"CC(C)c1ccc2[nH+]c3c(cc2c1)CCN3
",2.7453,0.770112750643,3.7488799134754216
"CC(C)(C)[C@H](CS)C[NH+]1Cc2ccccc2C1
",2.1772,0.76048200513,4.436874399077427
"O=C(Nc1ccccc1)c1ccc(Nc2ccc(OCCO)cc2)nn1
",2.8436,0.601949733004,1.982750946953539
"O=C([O-])[C@@H]1C=C[C@H](NC(=O)[C@@H]2CCSC2)C1
",-0.4497,0.704421113563,4.5657484633408965
"CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)cc1
",4.5166,0.531355008605,2.5103953438133857
"COCC[C@H](C)[C@@H](Br)C(C)C
",3.0785,0.642713290735,3.6035270186563215
"Clc1csc(CNc2ccccc2Cl)c1
",4.667,0.805868578825,2.141776768177797
"COc1ccc(C(=O)N2CC[NH+]([C@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1
",1.2245,0.921009511971,4.853983610784897
"CCOC[C@@H]1CCN(C(=O)Nc2ccc(F)c(C)c2)C1
",3.02442,0.91074090301,2.5271293058712363
"CC(=O)NNC(=S)NCCc1ccc(Cl)cc1
",1.3977,0.580662383555,1.9445811481253357
"CN(C)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)cc1
",5.2577,0.42410437745,2.2439138557195566
"CSc1ccc([C@H]2OCC[C@H]2C[NH2+]C2CC2)cc1
",2.2119,0.8275025536730001,4.219438938443991
"O=C(COc1ccc(Cl)cc1Cl)NCCc1nc(-c2ccccc2)cs1
",4.8546,0.582540644625,1.995816566386736
"CC(C)[C@@H](C[NH2+]Cc1ccc(F)cc1F)N1CC[NH+](C)CC1
",-0.1169,0.775461663431,4.7885888492914885
"C[C@H]1CN(C(=O)C2=NO[C@H](c3ccccc3)C2)C[C@H](c2ccccc2)O1
",3.4926,0.8323587014849999,3.347152028063512
"CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)CCC(=O)N3)c1=O
",0.66918,0.826967958216,2.6380679510021228
"C[C@H](Oc1cccc(Cl)c1)C(=O)NNc1ccc(F)cc1F
",3.5288,0.8072338876109999,2.4845071342851828
"CSc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3CC(C)C)cc1
",1.876,0.634395722294,4.177026791152251
"CC[n+]1c(N)n(CC(=O)c2ccc(F)cc2)c2ccccc21
",2.5529,0.5931055437330001,2.375457600362937
"Cc1cc(C)c2nc(NC(=O)Cc3c(C)nc4nc(N)nn4c3C)sc2c1
",2.73108,0.561537637067,2.632356115684175
"CCCn1nc(C)c(N)c1N1C[C@@H](C)[C@@H](C)C1
",2.27592,0.8772189476019999,3.4890027004156066
"O=C(NCc1nc2ccc(F)cc2[nH]1)c1cccnc1N1CCCC1
",2.6272,0.76380951833,2.230090435333649
"CCc1noc(CC)c1CNC(=O)N1CCC[C@H]1c1cccc(N(C)C)c1
",3.9121,0.809535732349,3.1536693161581897
"O=C(NNC(=S)NCc1ccc(F)cc1)c1ccc2ccccc2n1
",2.6830000000000003,0.496439431245,2.0182935438689484
"Cc1ccc(O[C@@H](C)C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1
",3.1714,0.8070584520909999,2.837744602239072
"Cc1cccc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)c1
",4.62732,0.671365723039,2.5013932955048532
"Cc1ccc(OCCNC(=O)c2ccc(F)cc2F)cc1
",3.08202,0.849276558503,1.6661880793630708
"CC[C@H](C)N(Cc1ccccc1)C(=O)[C@@H]1CC[C@H](C[NH3+])O1
",1.6032,0.872928238037,3.79228705040648
"N#CCN(CC#N)C(=O)c1csc(-c2ccc(Cl)c(Cl)c2)n1
",3.60626,0.7684122977410001,2.6088108729496824
"Cc1ccc(OC[C@@H]2CSc3ccccc32)c(C[NH3+])n1
",2.40022,0.939440151824,3.6066448610057567
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2cc(C)n(-c3ccccn3)c2C)C1
",1.87594,0.8651319441940001,3.6689555319320184
"CCNC(=O)N1CC[C@H](Cc2cccc(C(=O)[O-])c2)C1
",0.644,0.892257168014,2.9821411190580487
"COc1ccc(C(=O)Nc2nnc([S@](=O)Cc3ccccc3)s2)cc1
",3.1068,0.663070769907,2.6593119994036947
"C[NH2+]C[C@H](C)C(=O)Nc1ccc(OC)cc1
",0.463,0.777593065115,3.1020214763376206
"Cc1ccc(OCCNC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cc1
",1.88622,0.709256401803,2.178857630169692
"[O-]c1cc(C[NH+]2CCC[C@](O)(CO)C2)nc2c(F)cccc12
",-0.6504,0.734021641971,4.929423506401574
"Cc1cc(C)c(O)c(NC(=O)[C@@]2([NH3+])CCC[C@H](C)C2)c1
",2.1383400000000004,0.726892600252,3.8148683019263543
"CC1CCN(c2ccc(C(=O)OCCC(=O)N(C)C)cc2[N+](=O)[O-])CC1
",2.4662,0.437541021728,2.271852891413824
"CC1(C)NC(=O)N(CCSc2cc(F)ccc2N)C1=O
",1.8304,0.508333282734,2.5506004107760525
"CC[C@H]1CN(C)c2ccccc2C[NH+]1CCN1C(=O)NC(C)(C)C1=O
",0.6303,0.801765623912,4.345917455086141
"CCc1ncc(CN(C)[C@@H](C)Cc2cccs2)s1
",3.83,0.774332338185,3.0798931575447583
"Cc1nc(C2CCN(c3ncccn3)CC2)no1
",1.5520200000000002,0.8066552451960001,2.4123144100267493
"C[C@@H]1C[C@H]1C(=O)N1CCc2c(sc3ncnc(N)c23)C1
",1.8142,0.874440739455,3.276762807420861
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1nnn(-c2ccc(Cl)cc2)c1C
",2.28854,0.763090767776,4.1793050729216565
"C[NH2+][C@@H](Cc1ccc(F)cc1)[C@H]1CCCc2cccnc21
",2.4451,0.918119871703,3.7023310576102135
"O=C(c1cc(-c2ccccc2)on1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
",2.995,0.5968412108869999,2.9741908679058646
"Cc1nc(-c2ccc(NC(=O)N(C)[C@H](C)c3cccc(O)c3)cc2)cs1
",5.04902,0.650385700682,2.6310857742923983
"C[C@@H](O)CNC(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O
",0.1543,0.826483161058,2.8238260391594654
"CSCc1ccc(NC(=O)c2ccc(CNC(=O)C=C(C)C)cc2)cc1
",4.3843,0.682758245625,2.0481325453119226
"O=C(NCc1ccc(Cn2cccn2)cc1)c1cncn1-c1ccc(F)cc1
",3.1862,0.554709279462,2.2563523851879896
"O=S1(=O)C[C@H](NC(=S)Oc2ccc3ccccc3c2)[C@@H](Cl)C1
",2.4975,0.661541977686,3.3712957148382987
"Nc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1
",4.511,0.4189043379420001,1.6388776320768876
"C[C@H]1Sc2ccc(C(=O)N(CCC(N)=O)c3ccccc3)cc2NC1=O
",2.6415,0.8444263034139999,2.8446617490026185
"CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CSc2cc(C)c(Br)cc2C)cc1
",5.24926,0.44917324531,2.3784907148512584
"O=C1c2ccccc2C[C@H]1CC(F)F
",2.6968,0.7071767869140001,2.9575091003984784
"O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Cl)c(Cl)c1
",3.9276,0.658289948298,2.1577955788506973
"Cc1ccc(N(C)CC(=O)NCc2ccccc2C)c(C)c1
",3.36446,0.899863759143,1.9243251226344251
"CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2
",4.1154,0.6365900082399999,2.7701301078251994
"Cn1nc2c(cc1=O)C[NH+](CC(=O)N1CCC[C@H](C(F)(F)F)C1)CC2
",-0.4778,0.806551583847,4.528193040370423
"O=C([O-])c1cn2cccc(O)c2n1
",-0.5966,0.656954931034,3.199766673085749
"C[C@@](O)(CNC(=O)C1(c2ccc(Cl)cc2)CC1)CN1CCOCC1
",1.571,0.8229169650849999,2.9261207199151165
"CNc1cc(C)ccc1C(=O)N[C@H](C)CS(C)(=O)=O
",1.19962,0.862104344923,2.6163821682900306
"C[C@H](CCOc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1
",3.1882,0.7715334804899999,2.6340378235795185
"COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@@H](O)COc2cc(Cl)ccc2Cl)C1=O
",3.5253,0.623142551439,3.657512066202561
"CC(=O)N(CCc1ccccc1)CC(=O)N1CCCC[C@@H]1c1cn[nH]c1
",2.5545,0.8649359168940001,2.914531944998405
"O=C(CSc1ccc(F)cc1)OCCn1c(=O)oc2ccccc21
",3.0691,0.500508261941,2.1658943424515567
"CC(C)=C[C@H]1[C@H](C(=O)NCc2coc(-c3cccs3)n2)C1(C)C
",4.2577,0.799748189984,3.4584725679702886
"O=C(NNC(=O)c1ccc(-c2ccc(Cl)cc2)s1)c1csc(N2CCOCC2)n1
",3.4364,0.5847717523100001,2.417215470971776
"C[C@](N)(C(=O)N1CC[C@H](O)C1)C(F)(F)F
",-0.1407,0.6742593775010001,3.500075503881344
"Cc1ncccc1NC(=O)N1CC=C(c2c(C)[nH]c3ccccc23)CC1
",4.50094,0.686192724155,2.5087131817713537
"Cc1nc(-c2ccsc2)ccc1C(=O)N1CSC[C@@H]1C(=O)N(C)C1CC1
",3.25442,0.794962449922,3.230846153639077
"CC[C@H]1CO[C@H](C)CN1CC1(CS)CC1
",2.1957,0.7442147232809999,3.9500503532938063
"O=C(NC1CC1)[C@H](Sc1nnc(-c2ccccc2)o1)c1ccccc1
",3.8486,0.66174809388,2.5005663197408907
"CNS(=O)(=O)c1cc(NC(=O)[C@@H](C)CCOC)ccc1C
",1.51422,0.8064581608660001,2.577310977065814
"CC(C)(O)C[C@]1(C(=O)[O-])CCc2ccccc2C1
",1.0726,0.880534506323,3.436348010255074
"Cc1ccc([C@H](C[NH3+])C[C@H]2CSc3ccccc32)cc1
",3.6001199999999995,0.889511268204,3.6555860738096433
"O[C@H](c1ccc(F)c(F)c1F)[C@@H]1CSCCO1
",2.2693,0.8326048499269999,3.7371778445129533
"CCCCNC(=O)Nc1ccc(Br)cn1
",2.7657,0.823240344226,1.9273001517709485
"Cc1cc(Br)cnc1C[C@@H]([NH3+])C(C)(C)C
",2.35162,0.882554295854,3.728311929368246
"Cc1nc(NC(=O)CNC(=O)c2ccc(F)cc2)sc1-c1nccn1C(F)F
",3.21772,0.644329924309,2.5075377221774553
"N#C[C@@H]1CCC[C@H]1Nc1ccc(Cl)c(Br)c1
",4.20668,0.852627685158,3.2120702126524803
"CC1CCC(OCCCn2cnc3c(N)ncnc32)CC1
",2.3939,0.855309841778,2.515733910469999
"O=C(Cc1ccc2c(c1)CCCC2)NCC[NH+]1CCc2sccc2C1
",1.9268,0.849176126392,3.8161871553288496
"C1CCC(N[C@@H]2CC[NH+](C3CC3)C2)=[NH+]C1
",-1.9414,0.515569477662,6.2416394714926815
"O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccn(-c3ccccc3)n2)CC1
",3.4837,0.680062858506,1.974630343532274
"CCn1c(=S)sc2nc(C)sc21
",3.21711,0.67072697673,3.439215687281964
"C/[NH+]=C(/NCc1cn2c(C)cccc2[nH+]1)NCc1ncnn1C
",-1.86388,0.413284881224,4.473318094652155
"Cc1ccc(OC[C@H](O)C[NH+]2CC[C@H](C)[C@H](O)C2)cc1
",0.02032,0.7328631792139999,4.4835967904061445
"CC[NH2+][C@H](C)c1ccc(O[C@@H](C)C(=O)N(C)C)cc1
",1.1864,0.8498646186959999,3.708797830149932
"COC(=O)c1cc(Br)ccc1S(=O)(=O)/N=c1\[nH]cccc1C
",2.16182,0.823351093051,2.8545672033406024
"CSc1nc(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)c2ccccn12
",3.18374,0.5203236961100001,2.5641550446626638
"COCc1cccc(OC[C@@H](CS)c2ccccc2)c1
",3.9254,0.7522470816750001,2.5501713862046955
"CCC[C@@H]1C[C@@H]1NC(=O)CCc1ccc2c(c1)OCO2
",2.6527,0.8647786147259999,2.984508354976752
"CCc1ncc(CN(C)[C@H](C)C(=O)NC(=O)NC2CC2)s1
",1.514,0.843107551305,3.0031944646308792
"CC[C@H](C)[C@H](C)[NH2+]CCNC(=O)c1c(F)cccc1F
",1.6926,0.7417685944419999,3.7942529173109696
"Cc1nn(C)c2sc(C(=O)Nc3ccc(NC(=O)C(C)C)cc3)cc12
",3.79002,0.7241299338070001,2.1547060856749702
"O=S(=O)(/C=C/c1ccccc1)NCCCc1nc2c(s1)CCCC2
",3.5448,0.7483583749830001,2.5295932435504582
"CC(C)N(C[C@H]1CCCCO1)C(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1
",2.7399,0.792024892015,3.1054518949463645
"Cc1cnn(CCC(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c1
",1.19712,0.7784296939669999,3.0955897595033104
"c1cnnc(N2CCC[C@@H]([NH2+][C@@H]3CC[NH+]4CCC[C@@H]4C3)C2)c1
",-0.7815,0.8053633628389999,5.685468538015651
"CN(CC(F)F)C(=O)NC1CCN(c2ccc(N(C)C)cc2)CC1
",2.6279,0.892679067888,2.4157439928012074
"Cc1ccccc1-n1cc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)cn1
",4.14122,0.6294191848399999,2.2118687676750706
"CCC[C@@H](CCO)CNC(=O)c1ccc2nc(Cl)ccc2c1
",3.4167,0.7527618916969999,2.727810050934899
"O=C1COCC(=O)N1Cc1nnc(-c2ccc(Cl)cc2Cl)o1
",1.9288,0.797237811427,2.456975714506856
"CC(C)c1nc(C[NH+]2CCC[C@@H]2c2ccc[nH]2)cs1
",2.5146,0.8824075437540001,4.823089002506987
"C[C@H](Sc1nnc(-c2cccs2)n1N)C(=O)N[C@H](C)c1ccc(F)cc1
",3.2175,0.490096103846,3.008354809486459
"CCn1c(Sc2ccc3nnc(C)n3n2)nnc1-c1ccc(C)cc1
",3.1707400000000003,0.55414517666,2.50904931309972
"C[C@H](NC(=O)N(C)C[C@H](O)CN1CCOCC1)C(C)(C)C
",0.7555,0.799790280721,3.2915749731209334
"CC[NH+]1CCC(=O)N(CC(=O)NCc2ccc(OC)cc2)CC1
",-0.5515,0.7692129776819999,3.5380788202245537
"O=C(NCC[C@@H](O)c1cccc2ccccc12)C(=O)Nc1ccc(F)cc1
",3.1573,0.598704656984,2.4322532085815567
"C#CCOc1ccc(C[NH+]2C[C@@H](CO)CC[C@@H]2C)cc1
",0.8743,0.7935917274959999,4.472488738849589
"O=C(c1nc(C2CC2)n2ccccc12)N1CC[C@@]2(O)CCCC[C@@H]2C1
",2.9789,0.905930627013,3.4180864350192515
"CSc1cccc(NC(=O)CN(C)c2c(C)noc2C)c1
",3.0882400000000003,0.84967611588,2.4189316840926463
"CSCc1ccnc(N2CCC[C@@H]([C@@H](C)O)C2)c1
",2.5418,0.906727547229,3.1987244936128043
"CC1(C)CC(NC(=O)NCc2ccnc(OC3CCCC3)c2)CC(C)(C)[NH2+]1
",2.4852,0.738942923632,3.3053269739837714
"COC(=O)c1c(NC(=O)[C@@H](C)Cl)sc2c1CCC2
",2.5892,0.6848554224240001,2.6904754827825457
"Fc1ccc(NC(=S)NCc2ccc(Cl)nc2)cc1
",3.3607,0.659712617332,1.89804381531939
"O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1ccccc1O
",3.4161,0.561042262677,1.973282138071422
"CC[C@H](CSC)N(C)C(=O)N[C@H](C)c1c(F)cccc1OC
",3.6783,0.807456428919,3.372701678584777
"O=C1C[C@@H](C(=O)OCc2nc(C3CC3)cs2)c2ccc(F)cc2N1
",3.3288,0.846849709928,3.1517677753618654
"O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2
",4.6913,0.722655001274,3.0694923932508527
"CC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
",3.3166,0.725982342495,3.201104314526785
"C[C@H](CC1CCOCC1)[NH2+]Cc1ccn(-c2ccc(F)cc2)n1
",2.28,0.8895691505159999,3.6054772870619636
"Cc1csc(CCCCNC(=O)[C@H]2COc3ccc(F)cc3C2)n1
",3.28082,0.8015081583820001,2.8123485839394777
"Cc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1C
",2.3422400000000003,0.909676352499,1.7947739438881898
"O=C(CCn1cccn1)Nc1ccc(Br)c2ccccc12
",3.8276,0.757691963169,2.0451258398520924
"N#C/C(=C\Nc1ccccn1)c1nc2ccccc2s1
",3.66788,0.722501142409,2.431090762796913
"C[C@@H]1CCC[C@H]1[NH2+]C[C@](C)(O)c1cnn(C)c1
",0.3796,0.8140894845119999,4.8361358988020235
"CN(c1ccccc1)C1CCN(C(=O)c2c(O)cccc2O)CC1
",2.8388,0.903839322083,2.237460632044316
"CCCCNC(=O)[C@@H]1CS[C@H](C2CCCCC2)N1C(=O)c1cccc(F)c1
",4.206,0.7088998887829999,3.091238907933379
"CCOc1ccc(NC(=O)C(=O)NCc2c(C)nn(CC)c2C)cc1C
",2.48186,0.776388400226,2.205664375704181
"CC(C)(C)C1=Cc2cc3cc(C(C)(C)C)[nH]c(=O)c3cc2[S@@](=O)(O)=N1
",4.5261,0.6923674146619999,3.970172488914184
"O=[N+]([O-])c1ccc(-c2nc(Cn3ccc(-c4ccccc4)n3)co2)cc1
",4.1616,0.38433041437,2.2672365744839045
"O=C([C@H](O)c1ccccc1)N1CCS[C@H](c2ccccc2)C1
",3.0367,0.936112383909,2.991103988721674
"CCN[C@@H](Cc1ccc(Br)cc1F)C[NH+](C)C
",1.2533,0.818147006901,3.8045686494154327
"C[NH2+][C@]1(C(=O)[O-])CCC[C@H]([NH+](C)C2CC2)C1
",-2.712,0.576572344415,6.341484134181683
"Cc1oc(C(=O)N(C)c2cccc(C(C)C)c2)cc1S(=O)(=O)N(C)C
",3.23832,0.8035690663160001,2.467382704708111
"C#CCNC(=O)N[C@H](CC(C)C)c1ccccc1
",2.7062,0.7647069316799999,2.6191948046035805
"O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(C(F)(F)F)cc1
",3.6949,0.551728390102,2.4056698373622862
"CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3cc[nH]n3)[C@H]4C2=O)cc1
",2.4781,0.773469013174,5.303102738368129
"COC(=O)COc1ccc(NC(=O)c2cc(C#N)cn2C)c(C)c1
",2.0093,0.8522066893989999,2.324736999794215
"CCN(Cc1cccc(C)c1)C(=O)CCn1c(C)csc1=O
",2.96544,0.813663657204,2.2513871655095823
"Cn1cc(CNc2cccc(NC(=O)C3CCCCC3)c2)c(C(C)(C)C)n1
",4.8485,0.7585358947769999,2.3525403343076565
"C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](Cc2csc3ccccc23)CC1
",2.50068,0.68492464962,3.6678811792537718
"O=C(Cl)C1=CCCc2ccccc21
",2.7816,0.6220520687009999,2.511163658532734
"C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cc(F)ccc1F
",1.5953,0.607196199094,3.887629090308504
"FC(F)(F)c1ccc(Cl)c(CCl)c1
",4.0976,0.611833590648,2.043238392542761
"COC(=O)CCNC(=O)C(=O)Nc1cc(Cl)ccc1O
",0.6634,0.438087802861,2.0028747697504112
"COc1ccc([C@H](C)Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c(OC)c1
",3.0649,0.707366009572,3.1863481595765064
"O=C(c1ccc(-n2ccnn2)cc1)N1CCOC2(CCCCCC2)C1
",2.8327,0.8375100547609999,3.010348485890181
"CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
",0.3149,0.554588421825,2.0607826841404417
"C[C@@H]1CCCC[C@@H]1OCCSc1nnc([C@@H]2CCS(=O)(=O)C2)n1C
",2.4046,0.563174395548,3.689274239946382
"CCOC(=O)c1[nH]ncc1CN(C)C[C@H]1CCC[NH+](C)C1
",-0.0571,0.743677798927,4.371439151738925
"O=C(NC[C@H](O)c1ccccc1F)Nc1ccc2c(c1)OCCO2
",2.452,0.803046692638,2.523553935110046
"O=C(Cn1cnc(NC(=O)c2ccccc2)n1)Nc1ccccc1F
",2.3082,0.747578648556,1.9456820054074129
"CC(C)(C)C[C@@H]1CCCN1C(=O)NCc1ccc(CN2CCCC2=O)cc1
",3.9192,0.8243719021979999,2.7824284254699307
"Fc1cccc(-c2nnc([C@H]([NH2+]Cc3ccccc3)c3ccc(Cl)cc3)o2)c1
",4.3821,0.505233190157,3.2583421352818345
"Cc1nn(C)c2sc(C(=O)Nc3ccc(OCC[NH+](C)C)cc3)cc12
",1.71882,0.709993440179,3.013068379033786
"CC(=O)c1cc(Cl)ccc1OC(=O)c1nc(S(C)(=O)=O)ncc1Cl
",2.6087,0.34171744249,2.4499914578361714
"Cc1ccc(NC(=O)NC(C)(C)c2ncc(C)s2)c(F)c1
",3.95584,0.8707552604359999,2.558560219622453
"COCCN(C(=O)[C@@H]1COc2ccc(F)cc2C1)c1ccncc1
",2.4514,0.8445752191220001,2.89226296521038
"O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(N2CCCC2)cc1
",2.0304,0.7832478340819999,1.9478058052531344
"COCCNc1nc(SCc2cc(F)cc3c2OCOC3)nc2ccccc12
",3.986,0.352058754447,2.630505856107316
"Cc1cncc(C(=O)O[C@H](C)C(=O)NC2CCC(C)CC2)c1
",2.63022,0.865465598263,2.6267820397076296
"Cc1ccc(O[C@H](C)C(=O)N/N=C/c2cccnc2)cc1
",2.30762,0.677286500177,2.434592075966913
"COCCOc1cccc(CN2CCN(C(=O)[C@@H](C)O)CC2)c1
",0.7368,0.763069424894,2.4323036722955607
"N#C[C@@H](c1ccccc1)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1
",3.87098,0.61433775647,3.1289090627255334
"O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN(C(=O)NC2CC2)C1
",2.165,0.887393467359,2.531910386964485
"C=CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",0.1848,0.6952970503300001,3.5199558809130953
"CC(C)c1cccc2sc(N(C[C@@H]3CCCO3)C(=O)CCc3ccccc3)nc12
",5.5645,0.500194245797,2.78472238804498
"CC1=N[C@@H](SCC(=O)N[C@@H]2SC3=C(CCCC3)[C@H]2C#N)N=C1C(C)C
",3.73168,0.770202826153,4.7415925428505235
"C[C@H]1CCc2c(sc3nc(CN(C)Cc4[nH+]ccn4C)nc(N)c23)C1
",2.1829,0.7789990420110001,4.0973350221555895
"CNC(=O)c1cccc(-c2ccc(O)c(F)c2)c1
",2.5579,0.8520847607879999,1.7766701952226835
"C[C@@H](NC(=O)NCC(C)(C)c1ccncc1)c1cccc(N2CCOC2=O)c1
",3.3762,0.786789786063,2.9772506350562167
"Cc1cc(C(=O)N(CCO)Cc2ccccc2)c2c(C)nn(C)c2n1
",2.21984,0.77629011581,2.21934354386895
"CCN[C@H]1CCC[C@H]1[NH+](CCC(C)C)C1CCCC1
",2.3906,0.724263208467,4.733075598183747
"CC[C@@H](C)C[C@@]1(CC)O[C@@]1(C(=O)OC)C(C)C
",3.1694,0.522695143333,4.305462234168783
"C[C@@H]1CCC[NH+](CCC(=O)N(C)Cc2ccccc2-n2cccn2)C1
",1.5356,0.874049558593,4.133782588865406
"C[C@H]([NH3+])c1ccn(Cc2c(F)cccc2Cl)c1
",2.6318,0.869643732227,3.486916297604432
"COCCOc1cc(C)ccc1NS(=O)(=O)c1ccc(Cl)cc1
",3.47442,0.755335499964,1.860175109512296
"CCN(C(=O)C[C@H](NC(N)=O)c1cccs1)[C@H]1CCCC[C@@H]1C
",3.2748,0.821672938818,3.496259135966397
"Cc1cc(C(=O)N2CCN(c3ccc4cccc(-c5ccc(F)cc5)c4n3)CC2)nn1C
",4.04522,0.475297500955,2.3612433477471058
"Oc1cccc([C@H]2NC(=S)Nc3cccc(F)c32)c1
",2.9207,0.69356023108,2.9865135529054143
"[NH3+]CC1(C[C@H]2C[C@@H]3CC[C@H]2C3)CCOCC1
",1.8514,0.7853417158670001,5.119542802936369
"C[C@H](NC(=O)COc1ccccc1F)c1cccc(C#N)c1
",2.95358,0.914144047687,2.32614876061232
"O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H]1C[C@H]1c1cccc2ccccc12
",3.7178,0.739937365226,3.3014499003256788
"C[C@H]1CCC[C@]([C@H](O)[C@@H]2CCc3cccnc32)([NH+](C)C)C1
",1.5657,0.8941988213240001,4.787888659030411
"CO[C@H](C)C(=O)N1CCCN(c2nc(C)ns2)CC1
",0.92012,0.838213345383,2.9614927981884343
"CC(C)CCC[C@@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
",2.1621,0.817697226837,2.8102038039034607
"C[NH+](C)Cc1ccccc1NCc1cccc(Cl)c1
",2.5966,0.8552374408939999,2.752387405062977
"COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCCc1ccccc1
",3.5362,0.422238984113,2.3145286741660698
"CCN(CC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C
",2.5699400000000003,0.823401137973,2.798541552759829
"C[C@H](O)c1cc(F)ccc1OCc1cc(F)cc(Br)c1
",4.3596,0.856285027216,2.547658027149957
"Cn1cnnc1CSCc1noc(-c2ccccc2Cl)n1
",2.9519,0.712573735846,2.619305411100516
"N[C@H]1C(=O)NC(=O)N=C1C(=O)OCC(=O)NCc1ccccc1
",-1.1359,0.617679439962,2.964817363123963
"Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)c(N)c1
",3.37664,0.822251741289,2.249328796380727
"CC(C)C[NH+]1CCN([C@H](C[NH3+])c2cc(Cl)cs2)CC1
",0.541,0.8342557306370001,5.21805274013328
"C[C@H]1OCC[C@@H]1C(=O)N(C)c1ccc(C#N)cc1
",1.94608,0.803094556769,3.300947932526832
"CCOCC[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",1.2319,0.838363611025,3.989895907014304
"NC(=O)c1ccc(C(=O)N2CCC[C@@H]2Cn2cccn2)s1
",1.3483,0.935513112301,2.9660628451976816
"CCc1nn(C)c(CC)c1CN1CCC[C@H]([NH+](C)C)C1
",0.6538,0.8718298021700001,4.116860264912194
"O=C1O[C@H](C(=O)NCc2ccccn2)Cc2ccccc21
",1.4795,0.874311830599,2.55337569513463
"CCC[C@H]([NH2+]C)[C@@H]1CN(CC)CCO1
",0.069,0.7005168573739999,4.371991672108712
"O=C1CCCC[C@@H]1[C@H]1CCCCCN1C(=O)c1cc(F)ccc1O
",3.6754,0.8737585732700001,2.9835696996652072
"CNC(=S)Nc1n[nH]c(SC)n1
",0.4428,0.488778441002,3.146012890079166
"CCCN(CCO)c1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c12
",1.69554,0.805178164849,3.8926665143972574
"C[C@H](CCN1CCOCC1)NC(=O)c1cccc(F)c1
",1.6663,0.899105016532,2.3444415383755755
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)N1CCC(NC(C)=O)CC1
",2.1362,0.808966817309,3.886700720976664
"CCc1[nH+]ccn1CC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
",4.084,0.638426700867,2.8409268692405245
"CC[C@H]1CCc2c(sc(=O)n2CN(C)CCOc2ccccc2)C1
",3.393,0.7554105614569999,3.0901365438056976
"Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nc2ccccc2c1=O
",1.0278,0.540123273195,2.2710328614341555
"Cc1nc(CN[C@@H](C)c2ccc(Cl)cc2Cl)sc1C
",4.91754,0.829075087504,2.7053813043847037
"CC(=O)Nc1ccccc1CN1CCO[C@@H](c2ccccc2C)C1
",3.52692,0.913624553686,2.5162576140398123
"Cc1ccc(NC(=O)C[C@H]2Sc3nnc(C)n3NC2=O)cc1
",1.46814,0.903508030016,3.0351768003145523
"CC(C)CCNC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
",2.6226,0.833713389504,1.9943111256683397
"Cc1c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)oc2ccc(F)cc12
",2.68382,0.686416013708,2.2244531900873614
"Cc1ccc(CN(Cc2ccc(-n3cncn3)cc2)Cc2ccco2)s1
",4.43262,0.465642562624,2.4132400788742507
"CCc1cccc(OCC[C@@H]2CCC[C@@]2(CO)[NH2+]C)c1
",1.7423,0.803935419718,3.922844820144977
"O=[N+]([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3[C@H]3C=CC[C@@H]32)c1
",4.9860000000000015,0.383330907362,3.470779589920273
"CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)ccc12
",3.8172,0.676026106306,2.740666664097109
"CCc1nncn1CCNC(=O)c1cccc(Br)n1
",1.4280000000000002,0.853339445675,2.6032002255757987
"Cn1ncc(C(=O)Nc2ccnc(Oc3ccccc3)c2)c1C(F)F
",3.7973,0.741174103175,2.403146360770359
"Cc1ccc(S(=O)(=O)NCc2ccc(Cn3ccnc3)cc2)cc1
",2.7183200000000003,0.746085465985,1.9600662488060718
"CCC[NH+](CCC)CC(=O)NC
",-0.5627,0.577036493282,4.4245473306386085
"CCCCNC(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O
",2.8827,0.7332306032829999,2.6692545268762213
"COCc1ccc(SCC(=O)NC2CC2)cc1
",2.2037,0.789992295457,1.8365367741482483
"CO[C@@]1(C)C[C@@H](N(C)Cc2cc(=O)n3nccc3[nH]2)C1(C)C
",1.658,0.94064387698,4.393781248337058
"Cc1nc2ccc(NC(=O)NNc3nc(-c4ccncc4)no3)cc2o1
",2.72982,0.475925130708,2.6446262505972644
"O=C(Nc1cnn(CCc2ccccc2)c1)c1ccccc1I
",3.9827,0.6165816539469999,1.96495171327234
"CNC(=O)C[C@H](C[NH3+])N1CCOC(C)(C)C1
",-1.1562,0.674495799299,3.9648082546755616
"CCO[C@H](CCNC(=O)c1cc2c([nH]c1=O)CCCC2=O)C1CCCC1
",2.6091,0.779970234907,3.1827065728570307
"CC(C)CCNC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1
",2.8426,0.852234492271,2.1852552759324144
"C[C@@H]1[C@H](C(=O)[O-])CC[NH+]1c1ccc(C(F)(F)F)cc1
",0.3801,0.8650374579200001,5.003461420204864
"COc1cc(C)c([C@H](C)NC(=O)Cn2cnnn2)cc1OC
",0.8761200000000001,0.864606637738,2.7285331115865694
"CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1
",4.1831,0.463431804983,2.9225404988830133
"CC(=C/c1ccccc1)/C=N/n1c(-c2cccnc2)n[nH]c1=S
",3.94009,0.564892510353,2.589378119701733
"Cc1ccc([N+](=O)[O-])c(N[C@H]2CC[C@@H](C)C[C@@H]2C)c1
",4.1398199999999985,0.6323735113050001,3.1626441386176736
"C[C@H]1c2ccsc2CCN1c1nc(-c2cccnc2)nc2ccccc12
",4.877,0.49002235043,2.8564016912521506
"COC(=O)c1ccc(C)c(NC(=O)[C@H](C)[NH2+][C@@H](C)c2ccc(C)cc2)c1
",2.7416400000000003,0.7787601340100001,3.3627739786638005
"C=CCCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
",3.6585,0.831401835512,2.3378250413765307
"O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)CN2CCCCCC2=O)C1
",2.8295,0.7683516963860001,2.633045009088743
"FC(F)(F)c1ccc(Br)cc1N1CCN(Cc2ccccc2)CC1
",4.7901,0.700342344199,1.960169003085042
"CCN(CC)C(=O)CN1C(=O)[C@]2(NC(=O)c3ccccc3N2)c2ccccc21
",1.9099,0.856730615954,3.5488526348947587
"CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C)CC1
",2.3983,0.874118776855,3.225301226767808
"COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CCCCCCC1
",3.3167,0.6032623340119999,2.1098758515612577
"O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
",1.2234,0.818977480148,2.3462102586944305
"Cc1cccc([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)n2cccc2)c1
",4.12482,0.647281183667,2.656706488002284
"CC(C)CC[C@@H](C)NC(=O)NCCc1ccccn1
",2.748,0.790243132164,2.484161012992498
"COc1ccccc1O[C@H](C)CNC(=O)N(C)CC(C)C
",2.7599,0.836354653001,2.5738981083555754
"COc1ccc2[nH]c(COc3cccc(C)c3C)nc2c1
",3.76734,0.7686990845559999,2.0183028512013994
"Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1
",3.02442,0.6661437376630001,2.162271523968199
"COc1cc(OC)cc(O[C@@H]2CCCC(C)(C)[C@H]2O)c1
",3.0222,0.910698591785,3.172052078150132
"Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1CCc2ccccc2C1
",5.2492,0.647374954055,2.1040847017410047
"CCc1nn(C)c2c1nc(CCl)n2C[C@@H]1CN(C)CCO1
",1.4016,0.8093765252320001,3.6168124019121546
"Cn1ncc(C[NH+]2CCC(OCc3ccccc3F)CC2)c1C(F)(F)F
",2.3421,0.818280512298,3.664450985775568
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)CCCc2ccc(F)c(F)c2)C1
",3.7253,0.699602386278,2.8792062331890875
"C[NH+](C)CC1CC[NH+](CC[C@H]2CCC[C@@H]2[NH3+])CC1
",-1.7735,0.552742624788,6.4473172537938
"CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
",3.76698,0.8367773973029999,1.9419317706949533
"CCc1nn(C)c(OC)c1CNC(=O)N(C)[C@H](C)CC
",1.931,0.872085384319,3.1844490549900426
"CC(C)(C)N(CC(=O)[O-])C(=O)NC1CC1
",-0.2912,0.7241349358939999,3.053168746334281
"Cc1cc(C)c(C(=O)N2CCC([NH+]3CCC[C@H]3C(N)=O)CC2)c(C)c1
",0.7490600000000001,0.863937439393,4.23489738819651
"COC(=O)c1ccc(NCC(=O)Nc2ccc(C)cc2)c(C)c1
",3.1406400000000003,0.8211305808930001,1.7065217441276808
"Cc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c(Br)c1
",3.4971400000000004,0.620781808942,4.171267098827862
"CCCNC(=O)c1ccc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
",3.5897,0.522795210402,1.9913127657698662
"CN(C)c1nc2cc(NC(=O)C[C@@H](O)c3ccccc3)ccc2o1
",2.9560000000000004,0.7467499600499999,2.7223802188007795
"COc1ccccc1NCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@H]1C
",3.6508,0.877847165643,2.8443396040333346
"O=C(Cn1ccccc1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
",2.468,0.695763079398,2.0683682182245224
"N#C[C@H]1CCCC[C@@H]1[NH+]1CCc2sccc2C1
",1.77148,0.810598837808,5.01193856983312
"Cc1ccc(N2C[C@H](c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)no3)CC2=O)cc1
",2.58642,0.565162278692,2.8123684078154536
"C[C@@H]1CN(C(=O)c2ccco2)c2ccccc2NC1=O
",2.5146,0.864457786294,2.7484941699545207
"CCCOC(=O)c1ccc(-n2cccc2)cc1
",3.0441,0.7458765527560001,1.8520499413382032
"O=C(Nc1cccc(Cl)c1Cl)C1=C(c2ccccc2)SCCO1
",5.0641,0.791403340531,2.4542509617850228
"CC(=O)Oc1cc2c(C(=O)NCc3ccccc3)c(C)oc2c2ccccc12
",4.74972,0.395700250474,2.171372544662661
"O=C(Cn1cccc(C(F)(F)F)c1=O)Oc1ccccc1
",2.4727,0.645225693631,2.094781286214664
"Cc1cc(C)n2ncc(CN3CC[NH+](C)[C@@]4(CCNC(=O)CC4)C3)c2n1
",-0.28466,0.802499383026,4.955337457770328
"CC[C@@H](C)NC(=O)CCCN1C(=O)c2cccnc2Oc2ccccc21
",3.529,0.842223378989,2.756291811942271
"COc1ccc(CN(C)C(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1F
",3.3864,0.773110368401,2.4526988746913325
"Fc1ccc([C@@H]2CCC[NH2+]C2)cn1
",0.6615,0.645024569809,4.354467922142759
"Cc1cncc(NC(=O)c2ccn(-c3cccc(F)c3)n2)c1
",2.96712,0.8002304232790001,2.1835321483955483
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)NCC[NH+]1CCC(C)CC1
",1.2234,0.676965621911,3.2882262695303286
"Cc1cccc(C(=O)Nc2cccc(NC(=O)CC[C@H]3CCC[NH+](C)C3)c2)c1
",2.89072,0.715768492322,3.505342166582196
"C=C(C)CN(CC)C(=O)[C@H](C)Nc1ccc(C)cc1
",3.22002,0.7842243294410001,2.601581878697269
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc(-c3ccccn3)cs2)cc1
",3.0055,0.620601638751,2.660899822798873
"Cc1cc(NC(=O)CC[C@H]2NC(=O)N(c3ccc(F)cc3)C2=O)ccc1Br
",3.74032,0.684060589296,2.692525032757379
"CCC(CC)C1=NN2C(=N)/C(=C\c3ccc(O)cc3)C(=O)N=C2S1
",3.44757,0.802947557053,2.9274018051381248
"CCC[NH2+][C@@H]1CCC[C@@H](Oc2cccc3cccnc23)C1
",2.8982,0.909592808108,3.916586449547732
"Cc1ccc(N)c(-c2cc(C)c(F)cc2F)c1
",3.83084,0.720931615609,2.029224441372328
"Cc1ccnc(-c2ccc(Nc3nc(C4CC4)ns3)cc2)n1
",3.92452,0.7644667287129999,2.4347274437252193
"CC[NH2+]C/C(=C\c1ccc(N(C)C)cc1)C(C)C
",2.3753,0.818452367683,3.34416173682394
"CN(CC1CCCCC1)C(=O)C[NH+](CCO)C1CC1
",0.0647,0.7055126604299999,4.08614533810135
"C[C@H](OC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2C)c1)c1nccs1
",3.6556,0.827065294419,3.184958655197165
"CCOC(=O)N1CCC([NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)CC1
",3.13032,0.79752302055,3.96235778344288
"Cc1ccccc1N1C(=O)C(Cl)=C(N2CCCCC2)C1=O
",2.80452,0.7839124583939999,2.147738535686408
"CC(=O)C1=C([O-])C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1
",0.0639,0.600055113925,3.206296938185996
"CC1(C)CCN(C(=O)c2oc3ccccc3c2CS(C)(=O)=O)C1
",2.8495,0.858555999817,2.5386540586881186
"CC(C)[C@H]1CC[C@H](C)C[C@@]1(O)C1(C[NH3+])CCCCCC1
",3.3922,0.750788325819,4.3327356435238595
"COc1ccccc1C(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1
",4.4684,0.441170552779,2.291252561254497
"COc1cc([C@@H](C)NC(=O)c2ccccn2)ccc1OC1CCCC1
",3.9026,0.837615130219,2.4880985378652323
"CCOCCCN1CCC(=O)NC1=O
",0.3549,0.6661418048709999,2.354179993976162
"CCCNc1cc(C2CC2)nc(-c2ccc(F)cn2)n1
",3.377,0.888708420485,2.4419473743388065
"C[C@H]1CCc2c(sc3ncnc(OCC(=O)N(C)Cc4ccc(F)cc4)c23)C1
",3.9926,0.62807400018,2.8815469617358684
"CC(C)C[C@@H](C[NH3+])C[NH+](C)CC(C)(C)C
",0.4514,0.659733516258,5.367677528172842
"COCCO[C@H](C)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1
",0.0113,0.714518557839,3.5687640273251446
"CCn1c(=O)c(N2CCC(C(=O)N3CCOCC3)CC2)nc2cccnc21
",0.8866,0.809261702243,2.382093417459324
"[NH3+][C@@H](CSc1ccccc1Cl)Cc1ccc(Cl)cc1Cl
",4.5921,0.75216027449,3.1511482619151914
"C[C@H]1CCCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1F
",3.0424,0.6751638808239999,2.6979018683599207
"Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)c(F)c2)cc1
",3.8189,0.670205061933,1.9893884265436288
"COc1ccc(CCCC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1F
",4.3943,0.730747681522,2.9531348463904887
"C[C@]1(Cn2c(CCCl)nc3cc(Cl)c(Cl)cc32)CCCO1
",4.6935,0.716759439181,3.381146169839143
"CNS(=O)(=O)c1cc(NC(=O)Cc2cccc(F)c2F)ccc1C
",2.36252,0.866254788262,2.073399904581734
"C[C@@H](O)C1CCN(C(=O)Cn2c(C3CCCCC3)nc3ccccc32)CC1
",3.7034,0.868940304805,2.7849763700354853
"O=C1N=C2NC3=C(C(=O)c4ccccc43)[C@H](c3ccnc4ccccc34)[C@@H]2C(=O)N1
",2.7937,0.656987986271,3.703566061819527
"O=C(CCc1nc(-c2ncccn2)no1)OCC12CC3CC(CC(C3)C1)C2
",3.2188,0.7118679642919999,3.8440228909186636
"CC(C)(C)c1ccccc1NC(=O)CS(=O)(=O)CC(F)(F)F
",2.8997,0.911177906287,2.366448863259631
"CC1(C)C(NC(=O)[C@@H]2CCCC[NH2+]2)C1(C)C
",0.6531,0.724952854807,4.597674623190768
"C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc(Br)cc1
",0.9007,0.639971076333,3.88462441018442
"O=C(NNC(=O)c1cc(C2CC2)nn1-c1ccccc1)c1ccco1
",2.4175,0.7162079637109999,2.279466620792027
"Cc1cccc([C@@H]2CCCN2C(=O)C2CCN(c3cnccn3)CC2)c1
",3.36512,0.835386603717,2.6835171757676357
"Cc1cc(Br)cc(C)c1NC(=O)C(=O)NCCN1CCOCC1
",1.45284,0.7792973596070001,2.20890563835845
"CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccoc2)c1
",1.8869,0.793160704076,2.172431949344636
"COC(=O)[C@H](C)NC(=O)CNC(=O)c1cccc(C)c1
",0.40252,0.7801894599060001,2.2247239945159247
"c1cc(C[NH+]2CC[C@H]3CCCC[C@@H]32)co1
",1.6269999999999998,0.784916726495,5.023456183719557
"C[C@@H](CNC(=O)[C@H]1CCCN1C(=O)CC(C)(C)C)c1ccsc1
",3.395,0.878074963949,3.1856285432450138
"CCOC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C
",3.71032,0.509293525084,2.077315158170141
"COC(=O)c1c(/C=N/c2cccc(OC)c2O)sc2c1CCCC2
",3.8783,0.652569289819,2.8415662881529133
"CN(C)C(=O)CN(C)C(=O)[C@H]1CSC[NH2+]1
",-1.8307,0.6611050515300001,4.471389651261736
"CC[C@H](O)CN1CCN(C(=O)c2c(C)nn3c(C)cc(C)nc23)CC1
",1.18326,0.911930942765,2.9352131699722563
"Cc1cc(C)c(C(=O)/C=C(\NCc2ccccc2)C(F)(F)F)c(=O)[nH]1
",3.4104400000000004,0.628726347488,2.6176261230544706
"CCC(=O)Nc1cccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(F)c4)C3)n2)c1
",4.244,0.637520718024,2.6772176647551174
"O=S(=O)(Oc1cccc(-n2cnnn2)c1)c1ccc(F)cc1
",1.5691,0.684337814349,2.177844236307637
"CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)cc2)NC(=S)N1c1ccc(Cl)cc1
",4.0477,0.695779110846,2.8373673299018933
"Cc1nc(C(=O)N(C)C)ccc1C(=O)N(CC[NH+](C)C)Cc1cccs1
",0.94022,0.795193568548,3.242152349702014
"C=CCn1c(C)nnc1SCC(=O)Nc1nncs1
",1.35482,0.6465387942759999,2.5852027896783625
"COc1ccc(OC)c(CNC(=O)c2cnn(-c3ccccc3)c2)c1
",2.8195,0.7460744197139999,1.9258127746381817
"Cc1cccc(NC(=O)c2ccccc2S(C)(=O)=O)n1
",2.04582,0.942596579829,1.9149555156711564
"O=C(N1C[C@H]2CCCC[C@@]21c1ccccc1)C1(Br)CCC1
",4.2319,0.703279475791,3.7556392038901634
"Cc1cccc(C)c1CN1C(=O)N[C@@](C)(c2cccs2)C1=O
",3.3321400000000003,0.8674382784899999,2.8388415605146915
"CCN1C(=O)[C@]2(SCCN2C(=O)c2ccccc2)c2cc(Cl)ccc21
",3.7485,0.782307478141,3.3069912891746234
"CCc1nn(C)cc1NC(=O)C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C(C)C
",-0.0224,0.7763033381409999,5.463210553446598
"C[C@@H]1CCCC[C@H]1NC(=O)COc1ccc(Cl)cc1C(N)=O
",2.5126,0.8716090637620001,2.6990945270255846
"O=Cc1cn[nH]c1-c1ccc(CCc2ccccc2)cc1
",3.6744,0.7029754491529999,2.0368031737820456
"C[C@H](c1ccc(F)cc1)N(C)C(=O)COc1ccc(C#N)c(F)c1
",3.43488,0.826225957799,2.5923365742100763
"COc1ncnc(N)c1CN1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1
",3.3608,0.7257034024079999,2.3853526274280004
"C[C@H]1CC[C@@](O)(C(C)(C)C[NH3+])[C@H](C)C1
",1.4417,0.703078271598,4.8001521121462405
"Cc1cccc(C)c1NC(=O)CNc1ccc(NC(=O)CC(C)C)cc1
",4.33864,0.6643866855899999,1.8987333356175071
"COc1cccc(NC(=O)CC(=O)NN)c1
",0.0137,0.298266584466,1.8512568669567244
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)N1CCCc2ccccc21
",4.6769,0.393533165659,3.016946158772688
"O=C([O-])[C@]1([NH2+]C2CC2)CCC[C@@H](n2cc(Br)cn2)C1
",-0.0248,0.868484711721,4.974787226547098
"CC[C@H](C)Sc1nnc(N/N=C(\C)c2cccs2)[nH]1
",3.5929,0.473250276712,3.6245161170079774
"CCCC[C@H](CC)[C@@H](O)c1cc(F)c(C)cc1F
",4.52302,0.7581268563249999,3.16431697098837
"CC[C@@H](COC)NC(=O)c1cncc(C(=O)OC)c1
",1.023,0.788652125567,2.606397280716063
"COC(=O)N1CCC(NC(=O)C2(c3ccc(F)cc3F)CCCC2)CC1
",3.1236,0.8824653468670001,2.4424558329831547
"COc1nc(N/N=C/c2c(C)[nH]c3ccccc23)nc(N2CCOCC2)n1
",1.95252,0.5279214829810001,2.66389714002692
"O=c1[nH]c(=O)n(Cc2noc(-c3ccoc3)n2)cc1Cl
",0.8813,0.7799729527949999,2.82232308284083
"Cc1nc(C(=O)NCc2ccc(C(N)=O)o2)nn1-c1ccccc1C(C)C
",2.32102,0.6943989928290001,2.523097038761099
"CCN[C@@]1(C#N)CCC[C@H](Sc2ccc(Br)cc2)C1
",4.35568,0.848295627304,3.5739732449312296
"O=C1CCCCC(=O)N1CC1(CS)CCCCCC1
",3.1860000000000004,0.4833746976160001,2.7309438153193892
"CC[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)c1cnc(C)s1
",3.04472,0.867903885081,4.610414069833118
"NC(=O)c1c(F)cccc1Oc1ccc(Br)c(F)c1
",3.6185,0.911615446464,2.05896136956002
"COc1c(C)cnc(CNC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)c1C
",2.75204,0.856791930201,3.1376321120976343
"Cc1ccc2cccc(OCc3nc(C)c(C)s3)c2n1
",4.19556,0.6943586125040001,2.2202801678610733
"CS(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(I)cc3)sc2c1
",3.6985,0.5026472693999999,3.2153992375564515
"CC[C@H](C)/[NH+]=C(\N)SCC(=O)N1[C@@H](C)CCC[C@@H]1C
",0.7029,0.601055547087,4.469013456403959
"COc1ccnc(N2CCCC[C@H]2Cn2cc(C)cn2)n1
",2.04922,0.865106387947,3.048943160456192
"Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)n2)c(C)c1
",3.21606,0.760194236485,2.313028659140718
"COCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1cccc(C)c1
",2.38362,0.868840519255,2.7073606269110857
"NS(=O)(=O)c1ccc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
",2.8072,0.640778911327,2.46250924629771
"Cc1ccc2nc(COC(=O)C3=Cc4ccccc4OC3)cc(=O)n2c1
",2.52212,0.679419407352,2.545126720232892
"COc1c[nH]c(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)cc1=O
",1.5016,0.905460203769,4.4732415175861915
"Cc1cc([C@@H](C)NC(=O)NNC(=O)c2ccccc2O)cc(C)c1F
",2.85334,0.6401767972569999,2.7268282889964532
"O=C(N[C@@H](C(=O)[O-])C12CC3CC(CC(C3)C1)C2)c1cccs1
",1.8128,0.926723824694,4.4833607198241205
"CCCc1noc([C@](C)(N)C(F)(F)F)n1
",1.7583,0.853712396735,3.4761024619126246
"C[NH2+]Cc1ccccc1NC(=O)C1C(C)(C)C1(C)C
",2.0005,0.859698204029,3.1179729435245167
"Cc1nn(C(=O)Nc2ccc(Br)cc2F)c2ccccc12
",4.32652,0.682086476154,2.163624063717698
"CC(C)[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCOC3(CCSCC3)C2)C1
",4.112,0.8003525734520001,4.823690543509092
"O=C(c1cccnc1)C1CCN(C(=O)Cc2ccc(F)cc2)CC1
",2.8847,0.805462530045,1.959805379240855
"CS[C@@H](C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
",2.7676,0.914138611394,2.4419495050291906
"Cc1cccc(N(CCC(N)=O)Cc2ccc(Cl)s2)c1
",3.59192,0.864040436958,2.2604578283584704
"CCCn1c([O-])c(/N=N/c2ccccc2[N+](=O)[O-])c(C)c(C#N)c1=O
",2.8356,0.464606189617,3.124896258801076
"CC[C@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(F)c1
",3.0576,0.865285925161,2.5821092786806776
"Cc1ccc(C)c(C(=O)[C@H](C)SC[C@H](C)CO)c1
",3.23624,0.790511939333,3.0545371632960627
"CCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1
",2.7165,0.651968160369,2.2709059411622867
"Cc1nc(-c2ccc(NC(=O)C(=O)N[C@@H](C)C(C)C)cc2)cs1
",3.21772,0.8321717275399999,2.559324162574512
"CCNC(=O)CN1CCN(C(=O)Cc2ccc(C)c(O)c2)CC1
",0.52342,0.8464544065430001,2.026274869127679
"Cc1cc(=O)oc2cc(O[C@H](C)C(=O)OC3CCCCC3)ccc12
",3.74462,0.612617027142,2.7098127979863005
"Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)Cn4ccc(C)n4)C3)c2)c1
",4.04424,0.657703099339,2.6709122196384385
"CC[C@@H](C)SCc1cc(F)cc(/C=C/C(=O)[O-])c1
",2.6205,0.741548251956,3.432154603661665
"CO[C@]1(C)C[C@@H](NC(=O)c2c(F)cc(OC(F)F)cc2F)C1(C)C
",3.4996,0.8093607534289999,3.750150145689772
"CCn1c(=S)[nH]c2ccsc2c1=O
",2.14049,0.738004486496,2.5527205192395956
"CCCN(CCC)C(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2cccn2C)cc1
",4.6563,0.7073465835089999,2.7714342213336436
"C[C@H]1CCCC[NH+]1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
",2.1239,0.8953897758830001,4.64166354627946
"CCc1nn(C)cc1NC(=O)C[C@H]1CCOc2ccccc21
",2.8774,0.936791771349,3.0076528017324886
"C[C@@H]1CCC[C@@H](OCC(=O)NCc2ccnc(OC(C)(C)C)c2)C1
",3.4704,0.846380951266,3.1813717628785514
"c1cn(-c2ccc(CN[C@H]3CC[NH+](C4CC4)C3)cn2)cn1
",0.1765,0.844034818592,4.3799479880092695
"COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1
",4.2576,0.3887731732500001,3.3974065965320785
"CC(C)[C@@H]1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O
",3.53,0.750262845165,2.84053303275738
"C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1
",3.885,0.393578432282,3.1156894963245936
"Cc1ccc2nc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)sc2c1
",4.1478199999999985,0.558602269135,2.219615435522231
"Cc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1F
",4.43994,0.698605977877,2.1281966843174374
"C=CCc1cc(C[NH+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)ccc1OC
",2.1382,0.76930983736,4.994440053411344
"Cc1nc(C)c(C(=O)NCCCC[NH+]2CCN(c3ccccc3)CC2)s1
",1.67504,0.732161300589,3.2624830279251977
"CC(C)[C@H]1CC[C@@H](C)C[C@@]1(O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",3.4131,0.850251950256,4.208637384699632
"C[C@H]1CN(C(=O)Cn2cc(Nc3nccnc3C#N)cn2)C[C@H](C)O1
",0.92418,0.893655716578,3.481063764380031
"C[C@H](O)CN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
",1.3258,0.6700929889630001,3.0497991102052566
"COc1cc(CNC(=O)Cc2c(C)nc3ccccc3c2C)ccn1
",3.1141400000000004,0.767944454637,2.1517879642373146
"CC(C)c1cc(N[C@@H](C)CCCO)ncn1
",2.1729,0.778206586177,2.9449242735404186
"C[C@@H](SCCn1c(=O)oc2cccnc21)c1ccc(F)c(F)c1
",3.7621,0.690740806422,3.0775301811713
"C[C@@H](Nc1ccc(-c2nnco2)cc1)[C@@H]1CCC[NH+](C)C1
",1.4617,0.902683943956,4.412615209937973
"COC[C@H]1CCC[NH+](Cc2ccc(Cl)c(F)c2)C1
",1.9204,0.889456861397,4.35958874700647
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1
",3.6549,0.750856017208,3.2525535883491634
"Cc1ccc2nc(C(=O)NCCCc3c(C)n[nH]c3C)cn2c1
",2.34526,0.710985880667,2.5535203646898097
"CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21
",4.7067,0.593133912676,2.1083762951816283
"C[C@@H]1CCCCN1C(=O)CC[NH2+]C[C@H]1CC=CCC1
",1.6972,0.600758746153,4.1835276039055875
"COc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)cc1
",3.685,0.662565363181,2.4604423134477593
"O=C(/C=C/C1CC1)NC1c2ccccc2Oc2ccccc21
",3.9641,0.839187937208,2.5183365783406035
"C=C1c2ccccc2C(=O)N1CCC(=O)N[C@H](C)c1ccc(F)c(F)c1
",3.6588,0.8651503685549999,2.6373921757676357
"CN(C)c1ccc(/C=N/n2cnc3ccccc32)cc1
",2.9845,0.6745287818699999,2.249341259582419
"COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3cccs3)cs2)c(OC)c1
",4.63522,0.464594408689,2.3966119094730316
"[NH3+][C@@H](Cc1ccc(F)cc1)C[C@H]1CSc2ccccc21
",3.2583,0.90352807312,3.61394018521548
"O=C(C[C@H]1C=CCC1)Nc1cccc(Cl)c1N1CCOCC1
",3.4714,0.844894710864,2.8231146492599617
"Cc1cccc2c(CCNC(=O)N[C@H](CO)c3ccccc3)c[nH]c12
",3.05162,0.551435159943,2.632792768634463
"COC(=O)c1cccc(C(=O)NC[C@@H](C)c2ccsc2)c1
",3.0682,0.8534513572600001,2.478890889526234
"O=C(Nc1cccnc1)NC(C1CC1)C1CC1
",2.3917,0.835941268673,2.2446406203020945
"CN(Cc1nnc2n1CCC2)C(=O)NCCC1=CCCCC1
",2.2562,0.850558421092,2.7060752802636814
"CC(C)c1ccc(-n2nnn(CN(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)c2=S)cc1
",3.62999,0.485473265966,3.277059275603252
"CSc1nc2nc(C)c(CC(=O)NCc3ccccc3Cl)c(C)n2n1
",2.97534,0.687093315828,2.3881855218909265
"COc1ccc(Nc2nnc(SCc3nccn3C(F)F)s2)cc1
",4.1742,0.606036037842,2.4958762822508884
"N#CC1=C(N)OC2=NC=NC(=O)[C@@H]2[C@H]1c1cccc(C(F)(F)F)c1
",2.09628,0.8529824889300001,3.9224426531822782
"NC(=O)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S
",-0.1183,0.6128279161869999,3.1843387357984225
"COc1ccc(Cl)cc1CSc1ccc(N)cc1F
",4.3622,0.644094169049,2.0335630218989724
"C[C@H]1CN(C[C@H](O)CN2CCN(C(=O)c3ccncc3)CC2)C[C@@H](C)O1
",0.3095,0.831911181961,3.2274337602005074
"COc1ccccc1COC1CCN(C(=O)c2cc(C#N)cs2)CC1
",3.4497800000000005,0.805662831094,2.4147416207920287
"Cc1ccccc1OCC(=O)c1c(C)c(C#N)c(=O)n(Cc2cccnc2)c1[O-]
",2.11542,0.600949682171,2.7304136394699436
"Cn1c(SC[C@H]2CCCCO2)nc2sc3c(c2c1=O)CCC3
",3.1449,0.629213702407,2.94714589925996
"O=C(CNC(=O)c1cccc(F)c1)NC[C@@H]1C[C@@]12CCc1ccccc12
",2.5758,0.8669097265350001,3.5030967592256284
"COC(=O)C1=NC(=S)N[C@@H](c2ccc(Cl)c(F)c2)/C1=C(\C)[O-]
",1.6566,0.5070560757370001,3.7501176927736495
"Cc1ccc2oc(C(=O)N[C@@H](C)C(=O)N3CCCCC3)c(C)c2c1
",3.18044,0.927452616376,2.5859021206039787
"N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2Sc3ccccc3N12
",2.96697,0.543664188966,2.7394488673384334
"COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1
",3.23022,0.5753007815779999,3.1269084223388686
"CSC[C@@H](NCCc1nc[nH]n1)c1ccccc1
",2.0411,0.805311016637,3.3900433154889225
"C[C@@H]1CCc2c(sc(NC(=O)CCn3cc([N+](=O)[O-])cn3)c2C#N)C1
",2.87808,0.645982746899,3.057087274128968
"Cc1cccc(-c2ccc(O)c(Cl)c2)c1C
",4.32944,0.7437334150830001,1.7872750487749052
"Cc1c(C(=O)N2CCC(=O)Nc3ccccc32)cnn1-c1ccncc1
",2.56472,0.770850247912,2.3828239510021216
"CCc1n(C[C@H](O)COC[C@H]2CC=CCC2)c2ccccc2[n+]1C
",2.762,0.622997757288,3.727320427581792
"Cc1nc(C[NH+](C)Cc2cc(C)c(C)cc2C)no1
",1.51818,0.914726745195,3.9617573398876633
"CC(C)NC(=O)NC(=O)CSc1nnc(NC2CC2)s1
",1.4387,0.694485024305,2.372125305880948
"CC[NH+](CC)c1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1
",3.0372,0.779646927815,4.086375460942157
"Cc1cc(CS(=O)(=O)[N-]c2ccc(-c3nncn3C)cc2)no1
",2.31372,0.710738683504,3.5107731457549
"C=CCN1C(=O)NC(=O)[C@H](c2ccccc2)C1=O
",1.0346,0.646467662668,2.7907624969112717
"Cc1nc(C)c(S(=O)(=O)[N-]c2cccc(-c3nnco3)c2)s1
",3.20404,0.7146101397840001,3.6232372529683934
"C[C@H]1CN(C[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@H](C)[NH2+]1
",-0.6859999999999999,0.781461022703,4.3931358545940045
"NC(=O)[C@@H]1CCC[NH+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(OCc3ccccc3)ccc12
",0.0705,0.541668350954,4.356381165306189
"CCn1c(C(=O)NOCC(N)=O)cc2ccccc21
",0.8079,0.793335129488,2.4018916140615283
"CCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
",4.1394,0.753446936008,2.8130031181828685
"COCCOc1cccc(N[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1
",3.41762,0.5693057449610001,2.6465575752675026
"O=C(NC[C@H]1CCCO1)c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@@H]21
",5.7287,0.5821236183649999,3.6715295825084873
"COC(=O)N1CCC[C@@H]1[C@H]1CCCCC1=O
",1.9765,0.688822343091,3.024707135729405
"Cc1cccn2cc(-c3ccc(NC(=O)OCC(F)(F)F)cc3)nc12
",4.42052,0.728825363196,2.3031167306821363
"O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
",4.9328,0.63488438187,3.4836035599651964
"COc1c(C)cnc(C[NH+]2CCC(N(C)CC[NH+]3CCCC3)CC2)c1C
",-0.13516,0.731228748132,4.760634479068651
"Cc1cc(C)cc(C(=O)NCC(=O)NCCc2ccc3c(c2)OCCO3)c1
",2.1633400000000003,0.822002433304,2.08712776003982
"Cc1ccnc(N2CCC([NH+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
",0.6711199999999999,0.8784198891760001,4.160383210573476
"Nc1c(N2CCc3ccccc32)nc[nH+]c1Nc1ccc(Br)cc1
",3.6782,0.704538063643,3.1451675292647434
"COc1ccc(CNC(=O)Nc2ccc(C)c(F)c2)cc1
",3.46442,0.885297847538,1.6065346243435121
"Cc1ccc([C@@H]2C[NH2+]CC[C@@H]2c2cnn(C)c2C)cc1
",1.87144,0.893698585414,4.069094212857529
"CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2ccc(Oc3ncccn3)cc2)C1
",3.4644,0.848827958714,2.6321133419695593
"C[C@H](C(=O)c1ccccc1)c1nc2nnc(N)n2nc1[O-]
",0.1615,0.696546635513,3.561521658757004
"O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",3.8921,0.689764573618,2.0298529557092597
"Cc1ccc(-c2ncco2)cc1NC(=O)Cc1cccc(F)c1
",3.97032,0.7655757934690001,2.081676136610197
"CS(=O)(=O)c1ccc(CC[NH3+])cc1
",-0.1255,0.761899708699,2.6036146950637717
"NC(=O)COc1ccc([C@@H]2NC(=O)CN2Cc2ccc(Br)cc2)cc1
",1.9438,0.775440176805,2.7959798758934014
"Cc1noc(CNC(=O)[C@H](C)c2ccc3ccccc3c2)n1
",2.95112,0.7957235305310001,2.597980274259962
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccccc1C(F)(F)F)CC2)C1CC1
",3.7089,0.837816229547,2.3658896541457146
"COCCC(=O)N[C@H]1CC[NH+](Cc2ccccc2)[C@@H](C)C1
",0.7751,0.826559491074,4.168654377655503
"C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2=O
",3.4558,0.675704993118,5.0516336821302525
"CCCCCOc1cc(C)ccc1S(=O)(=O)N1CCCC1
",3.34852,0.7120345430480001,1.9280399698454695
"C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)N1c2ccccc2NC(=O)C1(C)C
",1.106,0.7355305265459999,3.3334091440324745
"O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N[C@H]1CCS(=O)(=O)C1
",2.2309,0.875844116421,2.761475241425215
"CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
",1.9167,0.704468744288,2.5553219561724383
"CN[C@@]1(C(N)=O)CCC[C@@H]([NH+]2Cc3ccccc3C2)C1
",-0.0288,0.746133730888,4.612137937553884
"N#Cc1ccnc(N2CC[C@H](O)C2)c1
",0.52428,0.713312820033,2.7673375027653417
"Fc1ccc(-n2cc(C[NH2+][C@H](Cn3cncn3)c3ccccc3)cn2)cc1
",2.1078,0.549084667507,3.5272419173727645
"C[C@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCN(C)CC1
",0.1221,0.849097272658,3.8342250201569503
"O=C(Nc1ccc(CN2CCCC2=O)cc1)c1ccc2[nH]cnc2c1
",2.9376,0.7629126623610001,2.1461903299595715
"O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H]1CSC[C@@H]1O
",2.0095,0.572505417931,3.4457927441545313
"CC[C@H](C)N/C(NCCc1sc(C)nc1C)=[NH+]\C
",0.34654,0.545876926417,3.9084735989520905
"Fc1ccc([C@H](NCc2coc(-c3cccs3)n2)c2cccs2)cc1
",5.4829,0.473952873673,2.859563870505564
"C[NH+]1CCC[C@@H](C(=O)Nc2ccc(CN3CCCC3=O)cc2)C1
",0.6722,0.873174920974,3.7260412305577018
"CCC(CC)[C@@H](O)CNc1cc(-n2cccn2)nc(N)n1
",1.4535,0.7203035441500001,3.269182414949963
"Cc1nnnn1-c1ccc(F)c(NC(=O)CCCc2ccccc2)c1
",3.0712200000000003,0.740037181469,2.050614697715103
"C[C@@H](CC(=O)N(C)Cc1nc(C(F)(F)F)cs1)c1cccc(F)c1
",4.4532,0.706274841072,2.9401361115957685
"Cc1ccc2oc(-c3ocnc3C[NH2+]C(C)C)cc2c1
",2.86802,0.787450933284,3.523431584865121
"CCC1CCC(=C2CCC[C@@H]([NH3+])C2)CC1
",3.0677,0.6338499183,4.042412218345816
"CC(C)NC(=O)Cn1c(CCNC(=O)c2ccco2)nc2ccccc21
",2.1264,0.682679182357,2.15475838759256
"COc1ccc2cc(CNC(=O)NCc3cccc(OC)c3O)ccc2c1
",3.562,0.6081102759979999,2.0083683194803768
"C#CC[NH2+]CCc1ccc(F)cc1
",0.5648,0.522276476048,3.474332057701134
"CCOC(=O)/C(C#N)=N/Nc1ccc(Cl)c(C(N)=O)c1
",1.29348,0.487329573926,2.4726311800068217
"O=C(NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1)c1ccccc1F
",3.5405,0.540776590446,2.278609275431892
"CCC[NH2+]Cc1c(C)nn(Cc2ccc(Cl)cc2)c1C
",2.67504,0.813039658164,3.0345616745123185
"CCC(CC)OC(=O)C1C[C@H](C)O[C@H](C)C1
",2.9218,0.6879263095520001,3.5848050644142404
"O=C(Cc1ccccc1)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl
",2.3738,0.8474899531910001,2.7650627278573943
"Cc1cccc(NC(=O)CCCc2cccs2)c1C(=O)N1CCCC1
",4.25392,0.8068277945469999,2.1011223900227964
"CCCC(=O)NCC(=O)N[C@H]1CC[NH+](CC)[C@@H]1c1ccc(Cl)c(F)c1
",1.2298,0.683796830531,4.259454702430076
"CCN/C(N)=N/c1nc(C)c2ccc(C)cc2n1
",1.80234,0.627011997112,2.6366271182996077
"Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cn1
",2.16182,0.835231000464,3.7876212717642628
"Cc1csc(N2CCN(CCn3cncn3)CC2)n1
",0.8652200000000001,0.843136248569,2.4188780644036374
"Cc1nn(-c2ccccc2)c2sc(C(=O)N3CC=C(c4ccccc4)CC3)cc12
",5.32492,0.451321867165,2.353428179439776
"COC(=O)c1sccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3
",3.20312,0.668249369713,2.5768043019189917
"CCCCS(=O)(=O)N1CCC(C(=O)Nc2ccnn2C(C)C)CC1
",2.2444,0.813818487652,2.4127062305634457
"COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1
",2.3296,0.57713315336,2.6951491890217816
"COC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
",3.0955,0.6925054202399998,1.9695361422703144
"CCCCNC(=O)[C@H]1CSC[NH2+]1
",-0.461,0.610537255836,4.421971329159777
"Cc1ccc(N)c(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)c1C
",2.83724,0.8475750292,3.1576746879931177
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCc2cc(F)ccc2C1
",3.62504,0.7348961607819999,2.172359083124201
"CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc(F)c(C(N)=O)c1
",2.0403,0.7288142112710001,2.0864385271465427
"CC[C@H](C)Cc1c(C)sc2[nH]c(SCc3nncn3C)nc(=O)c12
",3.30242,0.527654393896,3.632820145862304
"CCc1oc(C(=O)NCCc2cc(=O)[nH]c(C)n2)cc1C[NH+]1CCCC1
",0.38492,0.681202713522,3.982802462436633
"C[C@@H]1[C@@H]([NH3+])CCN(Cc2ccncc2)[C@@H]1C
",0.9224,0.8173048813060001,4.024397694110126
"CN[C@@]1(C(=O)OC)CCC[C@@H]1CCSC
",1.6708,0.736525835757,3.797496131905437
"CNc1c(Br)cc(/C=N/n2c(C)nc3ccccc3c2=O)cc1Br
",4.15382,0.5870075209560001,2.5509083493401903
"CCCCNC(=O)[C@]1(C)CC[C@@](C)(C(=O)[O-])C1(C)C
",1.4852,0.775432987004,3.861793286794129
"NC(=O)c1csc(N2C[C@@H](C[NH+]3CCCCC3)[C@@H](CO)C2)n1
",-0.6445,0.700798283558,4.686073665919476
"Cc1ccc(CC(=O)N(Cc2ccco2)c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1
",4.6855400000000005,0.4036474870090001,2.4560533057244136
"CCCS(=O)(=O)N1CC[NH+](Cc2cc(OC)ccc2OC)CC1
",0.1441,0.785234863081,3.3913931383584486
"O=C(CN1CCC[NH+](Cc2ccccc2)CC1)Nc1ccc(F)cc1F
",1.6941,0.858407265981,3.411298714229173
"C[C@@H]([NH3+])c1ccc(N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1
",0.2453,0.805188380199,5.764603507345205
"COC(=O)c1ccc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
",3.25054,0.5189808925630001,1.8552761175994856
"CC(C)c1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1
",-0.4403,0.644974929374,4.3427054110653325
"CC(C)CNc1ccc(Cl)c(C#N)c1
",3.27958,0.813788270723,2.1098040674735152
"CCN(CC)C(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CCCC2)c1
",1.1743,0.837619195055,3.67321688235473
"C[C@@H]1CCCCN1C(=O)CN(C)S(=O)(=O)c1ccccc1F
",1.8472,0.853000999585,2.5679402742599624
"CC[C@@H](NC(=O)N(C)Cc1cccs1)c1cc(F)ccc1F
",4.319,0.836428450137,2.7505076386988008
"N#CCNC(=O)c1ccc(Br)nc1
",1.09748,0.629432567513,2.3677243653934408
"Cc1ccn2nc(N[C@@H](C)c3cccs3)nc2c1
",3.27232,0.7705833991869999,3.0387868401065385
"Cc1ccccc1C(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.82452,0.851876627834,2.4356813500224987
"O=C(Nn1cnc2ccccc21)[C@@H]1CC=CCC1
",2.4627,0.820403418719,2.9671373648358017
"C=CCNC(=O)Nc1ccc(NCc2cn(C)nc2-c2ccccc2)cc1
",4.0067,0.53726653135,2.198788092015535
"Nc1nc(CCNC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cs1
",1.2666,0.746727459854,3.350013463330677
"CC(C)C[C@@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1ccccn1
",2.1912,0.886576844274,4.065293662173287
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)N[C@@H](C)CO)c1
",1.2994,0.697932204693,2.833926491339556
"COCCNC(=O)c1cccc2c1N[C@H](c1c3ccccc3cc3ccccc13)[C@H]1CC=C[C@@H]21
",6.1957,0.216721900683,3.4751200034925027
"CCCNC(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12
",5.3711,0.431717817725,2.278397888554194
"CCn1cc([C@@H](C)[NH2+]Cc2cc(-c3ccc(F)cc3)n[nH]2)c(C)n1
",2.56522,0.728762745673,3.6796157391627697
"CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)C[C@@H](C)C#N
",3.3859,0.801050336797,2.9965941055224548
"CN(Cc1cnc(-c2ccccn2)s1)[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",3.4504,0.842739174033,4.0038675931342285
"O=C(COc1ccccc1)Nc1nn2c(-c3cccc(Cl)c3)nnc2s1
",3.5237,0.554912199997,2.1774479105162907
"CC(C)(C)[NH2+]C[C@]1(Cc2cc(F)cc(Br)c2)CCOC1
",2.8993,0.8848957274410001,3.9396320131639424
"C#CCOc1cc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(F)cc2)ccc1OC
",4.1556,0.637857507124,3.4219227653784903
"O=c1ccc(I)cn1Cc1ccccc1
",2.5012,0.780333958922,1.955178914868318
"CCc1nnc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)s1
",4.87642,0.528947449195,2.1431549559208616
"Cc1[nH+]c[nH]c1CN1CCn2nc(C[NH+](C)Cc3ccc4c(c3)OCO4)cc2C1
",0.29312,0.643091363084,4.666745006015245
"CC(C)c1n[nH]c(=S)n1CCNC(=O)CCC(C)(C)C
",3.00659,0.785262544739,2.6485065065670543
"CCc1cc([C@@H]2CCCN2C(=O)NCc2cccc(OC)c2)on1
",3.2923,0.8980983534810001,2.7349485839394774
"[NH3+][C@H](C(=O)[O-])c1c(F)cc(I)cc1F
",-0.3977,0.783374624473,4.331033656611496
"COc1ccc(OC)c(C2=NO[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)c1
",3.8543,0.809869223012,2.7696301422092406
"Cc1ccc([O-])c(CN2CC[NH+](Cc3noc(C)n3)CC2)[nH+]1
",-1.52516,0.785190505076,5.0958596209230205
"Cc1ccc(CC(=O)NC[C@H]2CCC(C)(C)c3ccccc32)cn1
",3.90392,0.896667717677,2.8468775038686527
"Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)CC(=O)N3)c1
",3.44204,0.777272261782,2.0096600817525143
"COC(=O)[C@H](NC(=O)Cc1c[nH]c2ccc(F)cc12)c1ccc(C)cc1
",3.1884200000000003,0.6813264562160001,2.5965272916791218
"Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3Cl)C2=O)c(C)n1
",2.88714,0.924235588528,2.6524463226705706
"Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2ccc(Cl)cc2)cc1
",4.29232,0.481907294641,2.567995346245805
"C[C@@H]1C[C@H](NC(=O)Cn2cnnn2)CC[NH+]1Cc1ccccc1
",-0.5747,0.806153839424,4.3364407483372345
"N#Cc1nc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)[n-]c1C#N
",2.86156,0.763840067569,3.514307005407412
"C[C@H](NC(=O)NCC1([NH+]2CCCCC2)CCN(C)CC1)c1cnn(C)c1
",0.3135,0.721861072749,4.293937134187591
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)CC1
",2.0903,0.907874638408,3.068320764010553
"C[C@H]1Cc2ccccc2N1C(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
",3.5606,0.652818246785,3.2036742819668107
"CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)c3ccoc3)CC2)CC1
",0.72978,0.7533205391760001,3.0242188921156146
"COC(=O)c1cc(COc2cccc(CC(N)=O)c2)c(C)s1
",2.44992,0.8292237796340001,2.209757909519672
"Cc1cccc(Nc2ncnc(Nc3ccc(F)c(F)c3)c2[N+](=O)[O-])n1
",3.85362,0.510131660659,2.3777392892529114
"NC(=O)[C@@H](Nc1ccc(Cl)c(Br)c1)[C@H]1CC=CCC1
",3.7246,0.795325633811,3.452966907243759
"CC[NH+](Cc1ccoc1)Cc1cc(Br)cc(OC)c1O
",2.3613,0.848794236193,4.0943507344426635
"Cc1cc(F)ccc1CCNC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",3.06072,0.510536107865,2.685583877912224
"Cc1csc(SCC(=O)N(C)c2ccc(N)cc2)n1
",2.78882,0.6911613300820001,2.3166515560063754
"C[C@@H](C(=O)Nc1ccc2ccccc2c1)[NH+]1CCC[C@H](CN2CCN(C)CC2)C1
",1.7091,0.816173194702,3.9543386457775256
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1
",3.303,0.860312168982,2.6429763959994563
"CCNc1nc(N(CC)n2cnnc2)nc(NC(C)(C)C)[nH+]1
",0.8140000000000001,0.82785560824,4.261172285307817
"Fc1ccccc1C1(CCCOc2ccccc2)C[NH2+]C1
",2.4997,0.8103385499629999,2.7561916658293963
"Cc1nc(-c2c[nH]c(C(=O)Nc3cn[nH]c3)c2)cs1
",2.4220200000000003,0.684597447105,2.687501810657386
"CN(C[C@H]1CCCO1)C(=O)N[C@H]1CCC[C@H](C2CC2)C1
",2.7756,0.855069396104,3.314172949375904
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CC[NH+](C2CC2)CC1
",-0.1974,0.702884190187,4.426352184543345
"CC(C)Nc1cccc(CNC(=O)Cc2cccc(O)c2)c1
",3.0714,0.758657314671,1.918643952720256
"OC[C@@H](CCSc1ccncc1)[NH2+]C1CC1
",0.6505,0.699417731901,4.1512966967693625
"C[NH2+][C@@H](c1ccccc1C)[C@H]1CSCCO1
",1.36132,0.8695780000069999,4.277736098940107
"CC[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",1.345,0.521593872372,2.827639795067024
"COc1cccc(-c2nc(CSCCSC)cs2)c1
",4.4149,0.675772291929,2.303011740727314
"COc1ccc(C)cc1C(=O)c1ncc[nH]1
",1.95772,0.802160733387,2.2520253984252547
"O=C(NCc1ccc(-n2ccnc2)c(F)c1)C1CC=CC1
",2.5938,0.8753967582369999,2.4370491689819804
"C[C@@H]1C[C@@H](C)CN(C2=NC([O-])=C3C(=NC(=O)[C@H](C#N)[C@@H]3c3c[nH]c4ccccc34)N2)C1
",1.83898,0.741345554505,4.629173359955767
"COC(=O)c1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)ccc1F
",4.55012,0.593872341757,2.5293756816243764
"CCNC(=O)[C@@H]1CC(=O)N(CC(=O)OC)/C(=N/c2ccc(OC)cc2)S1
",1.3259,0.757426905869,2.9750267911522483
"COCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N2
",5.3008,0.526818447333,3.298519970217677
"Cc1cc(Cl)ccc1S(=O)(=O)Nc1ccc(NC(=O)NC2CC2)cc1
",3.73312,0.717986016075,1.9343455505579128
"O=C(Cc1ccc(-c2csc(Nc3ccccc3)n2)s1)N1CCOCC1
",4.0165,0.695091993111,2.2866322866664572
"COc1cc2nc(C[NH+](C)Cc3ccc(SC)cc3)[nH]c(=O)c2cc1OC
",1.8771,0.610911324568,3.60323935664402
"CCOc1ccc(NC(=O)NCc2cc(F)cc(OC)c2)c(C)c1
",3.86312,0.817241624912,1.9014968682839333
"CCCC[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1nnc(C(F)(F)F)s1
",2.9705,0.779351053264,3.3671027930424176
"C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)c1ccc(Br)cc1
",5.2707,0.38235437461,2.5790947225451823
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)c1ccc2ccccc2c1
",1.4403,0.845600665328,3.2086414985446616
"CC[C@@H](N[C@H]1CCCOc2c1ccc1ccccc21)C(N)=O
",2.907,0.904250914163,3.0692406988865093
"Cc1cc(CNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)ccc1F
",1.69662,0.8962621453309999,2.6732188619018284
"CCc1c(C)nc2n(c1=O)CN(CCO)CN2c1ccc(C)cc1
",1.78354,0.933631432828,2.6084566845870327
"CCCCCCc1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1
",7.0175,0.3384873454,2.3282980260918613
"CC(C)Nc1cc2ccccc2cc1C(=O)[O-]
",2.0236,0.8782780796870001,2.470802752053322
"CC(C)n1cnnc1SCC(=O)NCC1(c2cccc(Cl)c2)CCCC1
",4.2327,0.687232925036,2.5922687826029542
"CCn1c(=O)c(C(=O)NCc2ccccc2)cc2cccnc21
",2.3464,0.8052939616529999,1.9531943184283804
"O=C([O-])c1cc(N/N=C/C2=c3ccccc3=[NH+]C2)ccc1Cl
",-1.3341,0.572689667281,3.7849057747691743
"COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1
",4.1672,0.271055050062,2.718418231002442
"Cc1ccc([C@@H](C)NC(=O)c2cnn(C)c2)cc1
",2.21952,0.900514780731,2.304283419988197
"N#Cc1cccc([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)c1
",4.42278,0.673749036779,3.629237181771353
"COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1
",2.1687,0.7738075597730001,2.0543717160837747
"Cc1ccc(S(=O)(=O)c2ccc(NNC(=O)c3ccc[nH]c3=S)cc2)cc1
",3.64231,0.438236966738,2.3215449901781025
"CCCSc1ncc(Cl)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1
",3.68222,0.474999315088,2.4932903848993497
"COc1cc(OC)c(NC(=O)OCc2ccncc2)cc1Cl
",3.5009,0.8914229016449999,1.981887377037873
"Cc1ccccc1C(=O)N1CCCSC[C@H]1C[NH+](C)C
",1.08722,0.914125337609,3.6287886465305768
"CC1=C(C(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)C[C@H](C)N1C
",3.8934,0.737430933271,3.4302591814535788
"C[C@@H](CC(=O)Nc1ccc(F)cc1)[NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1
",0.3877,0.7557144936300001,3.686128667168293
"Cc1ccccc1N1C(=O)N(Cc2cc(=O)n3ccccc3n2)c2ccccc2S1(=O)=O
",3.33842,0.472526870137,2.671073830308025
"C[C@@H](CCO)CNC(=O)C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
",2.4035,0.6744018343179999,2.644066395008089
"C[C@@H]1CCC[C@@](CNC(=O)NC[C@@H]2CCC[C@H](O)C2)([NH+](C)C)C1
",0.9301,0.616222166618,4.583226365516014
"COC(=O)[C@@H]1CCCCN1C(=O)c1cccc(NC(=O)/C=C/C2CC2)c1
",2.759,0.646536664271,2.7281795572217966
"Cc1nc2c(c(C)c1CCC(=O)N[C@H](C)C1CCCCC1)c(=O)[nH]n2C
",2.89604,0.855293330536,3.1593460219214817
"O=C(NCC(F)F)c1cnc(Oc2ccccc2)cn1
",2.2638,0.913389478467,2.2462234876991296
"NC(=O)c1cccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
",2.8931,0.885616099108,1.9149424058572715
"CCc1cccc(C)c1NC(=S)NNC(=O)C1CCCC1
",3.06522,0.586279644049,2.1190957716707612
"CS(=O)(=O)c1ccc(C(=O)[O-])o1
",-0.9534,0.627524602334,3.2496269212093267
"CCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C
",3.81072,0.542751507952,2.490994557103804
"CN(C)c1ccc(C(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc2)cc1
",3.1853,0.679801025905,3.872930467840352
"Cc1ccccc1-n1nc2c(c1NC(=O)c1cc(Cl)ccc1Cl)CS(=O)(=O)C2
",4.16822,0.642526334931,2.5342093198105906
"Cc1nc(N2CCCCCCC2)ncc1[C@@H](C)[NH2+]Cc1cccnc1
",2.7751200000000003,0.903864127486,3.502132600035937
"COc1cc(C(=O)NC(=S)N2CCCC2)cc(OC)c1OC
",1.8229,0.858606126678,2.039345803592811
"c1nnc([C@@H]2CCCC[NH2+]2)o1
",-0.142,0.6314549011289999,5.0453257848389645
"c1ccn2nc(N[C@H]3C[NH+]4CCC3CC4)nc2c1
",-0.1817,0.795135930237,5.213445362420549
"O=C([C@H]1CCCN(c2ccc(-n3cccn3)nn2)C1)N1CCN(C/C=C/c2ccccc2)CC1
",2.7363,0.5640963507410001,3.0315230056881486
"O=C(/C=C/C1CC1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1
",0.3302,0.777015861826,3.5406952250032786
"CC(C)[NH+](CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C
",-0.54062,0.687156852323,3.676859003743063
"O=C(Cn1ncc(Cl)c(Cl)c1=O)NCCOc1cccc(F)c1
",1.8844,0.803880049181,2.188703234512296
"CC[C@@H](C)NC(=O)COC(=O)c1ccccc1I
",2.3627,0.647808301858,2.340489925482702
"CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl
",4.2401,0.798954005546,2.950479505029193
"Cc1cc(C[NH+]2CCC2(C)C)ccc1-n1cncn1
",1.1429200000000002,0.906208063089,4.067462270854134
"Cc1c(Cl)cccc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O
",3.71822,0.509478819572,2.097905921352192
"COC[C@H](NCc1ccccc1C)c1ccc(F)c(F)c1
",3.75052,0.849458256702,2.4684945401129355
"CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1
",0.7036,0.8220740315,2.3808587792636167
"CCNC(=O)[C@@H](CC)Oc1ccccc1
",1.9801,0.8056472388760001,2.191674651261737
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCC(C1CC1)C1CC1
",0.9871,0.790440642925,4.803206847291128
"O=C(CCCCl)Nc1nc2c(Cl)cc(Cl)cc2s1
",4.5606,0.801124745962,2.265732964453454
"Cc1ccc(-n2cccc2C=O)c(C)c1
",2.9066400000000003,0.675768962255,2.207371580342379
"O=C(COc1ccc(F)cc1)NC[C@@H](O)c1ccoc1
",1.6473,0.85011806324,2.5673087448533067
"CCN(Cc1ccccc1Cl)C(=O)C[C@H](NC(N)=O)c1ccccc1C
",3.79662,0.7506638023559999,2.6140556373060964
"CS(=O)(=O)[C@H]1CCC[C@H](Sc2ccc(N)c(Cl)c2)C1
",3.3701,0.851096319911,3.4790656512428657
"C[C@H]1CC[NH+]1[C@@H]1CCC[C@@H]1[NH3+]
",-1.1735,0.505118644156,6.556264014757524
"CC[C@@](C)([NH3+])C(=O)N(C)CC1CCCCC1
",1.4357,0.7837909095610001,3.47272560709059
"Cc1cccc(C)c1NC(=O)[C@@H](C)Nc1cccc(Cn2cccn2)c1
",3.98734,0.6833082461509999,2.5472223732728327
"Cc1cc(C)c([C@@H]2Nc3ccc(C(N)=O)cc3[C@@H]3C=CC[C@H]32)c(C)c1
",4.53726,0.758675494652,3.4766969384549213
"O=C(c1ccccc1)N1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1
",2.8507,0.5282999309149999,2.22150255056183
"Cn1c(CNC(=O)c2ccc(Cl)o2)nc2ccccc21
",2.7497,0.8020298443089999,2.1758291557153253
"CC[NH+]1CCC[C@@H](NCc2ccc(C3CC3)cc2)C1
",1.7208,0.8293833778149999,4.000803687821672
"C[C@@H]1C[C@@H]1C[NH+](C)Cc1cc(F)cc(Br)c1
",2.2589,0.868058348162,4.598385386417818
"CC[NH2+]Cc1sc(N2CCCC2)nc1Cl
",1.48,0.8817639165469999,3.614521312006064
"C[C@@H]1CCN(C(=O)c2cnc(Oc3ccccc3)cn2)C[C@H]1O
",2.1118,0.942722582502,3.0134908809073533
"CCc1ccc(CNC(=O)CCC(=O)N2CCOCC2)s1
",1.5657,0.875307103678,2.1849274665860157
"Cc1ccc2cccc(N[C@@H]3CC(C)(C)OC3(C)C)c2n1
",4.30122,0.855578324684,3.261838733791846
"COCCc1noc(-c2ccnc(Cl)c2)n1
",1.9739,0.767865640588,2.4097973047797705
"O=C(CSc1ccccc1C(=O)[O-])NCc1ccc(Cl)cc1
",2.112,0.824663400431,2.182770503588742
"CCNC(=O)CNC(=O)N[C@H](CC)c1ccc(C)cc1
",1.88142,0.747444442404,2.3707973278492567
"CC(C)C[C@@H]1COCCN1C(=O)NCc1nnc2n1CCC2
",1.1808,0.917693151102,3.1619319226116103
"COc1ccc(C)cc1C(=O)C[n+]1ccc2ccccc2c1
",3.32722,0.535381121342,2.252136543999944
"CC[C@@H](c1ccc(F)cc1F)[NH+]1CCC(CS(N)(=O)=O)CC1
",0.9993,0.8561888486579999,4.274827197336885
"CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(F)cc2)c1O
",2.6021,0.472182137596,2.2165281592535653
"COc1ccc(NC(=O)Cc2c(C)c3c(OC)cc(OC)cc3oc2=O)c(OC)c1
",3.31702,0.583154114345,2.2491159233776727
"O=C(/C=C/C1CC1)NCCc1c[nH]c2cc(F)ccc12
",2.9319,0.800384468461,2.4113716658367843
"COc1ccc(CN2CCN(CC(=O)NC(C)C)CC2)cc1[N+](=O)[O-]
",1.2456,0.595006125857,2.030510099052897
"COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)cc2Cl)cn1C
",2.5653200000000003,0.72025686614,2.8014081092857652
"Brc1cccc(-c2ccc(N3CC[NH2+]CC3)nn2)c1
",1.2895,0.917312128513,3.2138500424256167
"CC(=O)NC[C@@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
",1.882,0.928790719902,2.501181535294009
"N#CC(C#N)=Cc1ccccc1OCc1ccc(F)cc1
",3.83526,0.7734034532999999,2.155631312739864
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1ccc(C(=O)NN)s1
",-0.397,0.41902540602,4.897218293505459
"Cc1n[nH]cc1CNC(=O)CCOc1cccc(Br)c1
",2.56592,0.848859092635,2.549689884460264
"CC(=O)Nc1cc(C(=O)NC2CCCC2)ccc1Sc1ccc(Cl)cc1
",5.122000000000001,0.7172455420270001,2.06591285744703
"C[NH+](CCCS(C)(=O)=O)Cc1cccc(-c2ccncc2)c1
",1.198,0.844381160788,3.5794445422500365
"Cc1ccc(CNC(=O)CSCc2nccn2C(F)F)cc1
",3.13622,0.8391797931300001,2.343562315003135
"CC(C)C[NH+](CCN(C)C)[C@@H]1CCCC(C)(C)[C@@H]1O
",1.0285,0.76554313265,4.91966493151708
"CCOc1ccc(C(=O)NCC(=O)[O-])c2ccccc12
",0.7182,0.8844612957279999,2.247373212973855
"C[C@H]1CN(C(=O)NCCc2ncnn2C)CC[C@@H]1c1ccccc1
",2.1928,0.938952556032,3.147447517882794
"O=C([O-])C1=CN=C2C=C(Cl)C=C[C@H]12
",0.3835,0.619561813986,4.735704359389723
"C[C@H]1CCC[C@H]([NH+]2CCCN3CCC[C@@H]3C2)C1
",1.3181,0.730690726825,4.9104185878442745
"O=C(C1CCN(c2ncccn2)CC1)N(CC1CCC1)c1ccccc1
",3.5263,0.80850730714,2.263785967196453
"Cc1nsc(N2CCC[NH+](CCCOc3cccc(Cl)c3)CC2)n1
",2.06402,0.7970980752689999,3.990601808975311
"CCCCNC(=O)C[NH+]1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1
",1.2698,0.730734275792,3.4058982944192358
"Cc1cc(NCC(=O)N[C@@H](c2ccccc2)C(C)C)c(C(N)=O)cc1F
",3.15842,0.7016553203,2.6143215094621084
"Cc1cc(I)ccc1NC(=S)NC(=O)c1cccnc1
",3.12142,0.5963611930789999,2.077194092094736
"CC(C)c1nc(CN(C)C(=O)c2sccc2Cl)cs1
",4.2536,0.8105647542000001,2.608374091453511
"CCc1cc(N)cc(C)c1NC(=O)c1ccccc1
",3.39192,0.8085460431829999,1.810864618415664
"CCCC1CCC(C[NH3+])([C@H](O)c2cccc(OC)c2)CC1
",2.9472,0.838858745156,3.4630285687961173
"O=C(NC(c1ccccc1)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3
",3.8621,0.552438903667,2.1449397670039243
"CC(C)c1nsc(NC[C@@H]2CC[C@H](C(=O)N(C)C)O2)n1
",1.7092,0.903129225592,3.7041572529753055
"CNC(=O)CCC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
",2.0428,0.8990046848200001,2.9166964837733147
"Cc1ccc([C@](C)(O)CNC(=O)N[C@@H]2CCC[C@@H]2C)o1
",2.28332,0.793303519311,3.6251946645028825
"COc1ccc(/C=N/OC(=O)Nc2ccc(OC)c(Cl)c2)cc1
",3.9398,0.493287018302,2.041485335104012
"Cc1cccc(OC[C@@H](C)NC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1
",4.17852,0.658140033759,2.38033857121892
"Cc1nnc(SCC(=O)Nc2cccc(O)c2)o1
",1.81442,0.825290775803,2.1086226658109184
"CC(C)c1cccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c1
",4.449,0.461543367701,1.8944767922046035
"COCCN(C)S(=O)(=O)C[C@@H](C)CCl
",0.7693,0.631209489097,3.2415567335345727
"CC(C)[NH+]1CCCN(C(=O)c2ccnc(OC(C)(C)C)c2)CC1
",1.3981,0.925250824207,3.9557417449920926
"O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc(Br)c1
",3.7487,0.663909251025,1.8018903408459828
"O=C(NCCSCc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12
",3.8447,0.625635030559,2.1132435438689505
"COc1cc(NC(=O)CN(C)c2ccc(F)cc2)cc(OC)c1
",2.9178,0.8819275760100002,1.916524628743064
"COc1ccc(OCCC(=O)Nc2ccc(-n3cncn3)cc2)cc1
",2.6835,0.713487603832,1.9083684121513524
"Cc1cccc([C@H](O)C[C@H]2CCC[NH2+]2)c1
",1.14432,0.774132791189,4.2358759652315
"O=C(Nc1cccc2cn[nH]c12)[C@@H]1COc2ccc(F)cc2C1
",2.8918,0.75831915959,2.806223555718679
"Cc1ccc(C(=O)O[C@@H](c2ccccc2)c2nccs2)c(C)n1
",4.10134,0.652540791498,2.7904645222148705
"CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C)c1
",2.2933,0.873923317754,2.6796554349700994
"CCO[C@H]1C[C@H](NC(=O)c2ccc(=O)n(CC)n2)C12CCCCC2
",2.1209,0.899065213354,3.8945985624397688
"Nc1ccc(SCc2nc(-c3ccco3)no2)cc1F
",3.3432,0.575606884263,2.4524452383622606
"Cn1c(=O)c2c(-c3ccccc3)n(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O
",2.4661,0.527929497347,2.465976135608344
"Clc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1
",4.2513,0.473228828996,2.290116508200139
"O=C(c1scnc1C1CC1)N1CCC[NH+](Cc2ccc(F)cc2)CC1
",2.0906,0.910432174544,4.0265523840190784
"O=C([O-])c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1
",2.2497,0.6072590245889999,2.5807708849149438
"Cc1nc(NC(=O)CC2CCCCC2)sc1-c1nnc([S-])n1C
",3.06172,0.848045254577,3.0649632049264968
"CSC[C@@H](CCO)NC(=O)Nc1cccc(-c2nnc3n2CCC3)c1
",2.1268,0.705186905687,3.0520466147883085
"O=C(NC[C@@H](O)c1ccc(F)cc1)C1CCN(C(=O)N2CCCC2)CC1
",1.9031,0.863448031605,2.5541136414641006
"CCCc1ccc(C(=O)C[C@H](C)CC(=O)[O-])cc1
",1.988,0.695873247156,2.8627951060164527
"COCCCNC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O
",0.8342,0.748352884615,2.2573408740790466
"Cc1c(NC(=O)C(C)C)cccc1C(=O)NCC(C)C
",2.97532,0.859765820543,1.7745895254349795
"O=C(NNC(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl)c1ccccn1
",2.5347,0.475196603832,2.401287219551378
"CN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1
",0.5857,0.8655632402590001,1.7966364620986646
"Cn1c(C2CC2)nc2cc(NC(=O)c3ccc([S@@](C)=O)cc3)ccc21
",3.4404,0.764984402251,2.769431449953144
"CCNC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2
",0.0015,0.469319787943,2.220772020447594
"CC(C)(C(=O)c1cncc2ccccc12)N1CCOCC1
",2.5283,0.811028202991,2.4563997742783226
"CCOc1ccc(NC(=O)C(=O)N2CC[S@@](=O)C(C)(C)C2)cc1
",1.3933,0.854252474654,3.2134955911459397
"O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N1CCN(c2ccccc2)CC1
",3.4123,0.493646818285,2.124150122101337
"CN(C)C(=O)N1CCN(C(=O)c2csc3c2CCCC3)CC1
",2.0663,0.798127845646,2.3791938286507768
"COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(C)cc1
",2.8332200000000003,0.581506663124,3.1925108421524246
"C/C(=C/C(=O)N1CCC[C@@H](c2n[nH]c(=S)n2C(C)C)C1)C(C)(C)C
",4.21999,0.629628703095,3.4761130383709165
"CCc1ccc(NC(=O)CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1
",3.48136,0.761842220906,1.9734760766792616
"CC[C@H]1CCCC[NH+]1[C@@H]1CC2(CC[C@@H]1[NH3+])OCCO2
",-0.2601,0.751081716936,6.158050342125915
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)[C@](C)([NH3+])C1CC1
",-1.6161,0.681900829902,4.923737059343608
"O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1C(F)(F)F
",4.4762,0.7256992764229999,2.081233256478708
"O=C(CCCCl)NNC(=O)c1ccc(Cl)cc1
",2.12,0.6553574018899999,1.7991317209567583
"Cc1nc2c(cc1NC(=O)C(C)(C)C)nc(C)n2Cc1ccccc1
",4.08104,0.754674701104,2.2919937110930317
"CCOc1ccc2c(c1)=[NH+][C@H](S[C@H](C(=O)Nc1cc(C)on1)c1ccccc1)[NH+]=2
",-0.80748,0.496061817991,4.296838856627572
"Cc1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1
",0.95242,0.607724828271,3.4126554746982736
"Cc1cccc(O[C@@H](C)C(=O)NCCc2ccccn2)c1
",2.51622,0.8852357934489999,2.289532845197682
"CSCC[C@H](C)NC(=O)c1cc(N2CCCC2=O)ccc1Cl
",3.3382,0.847835061602,2.65904811789174
"O=CN1CCc2cc(C(=O)CSc3cccc[n+]3[O-])ccc21
",1.8139,0.279460306293,2.8600134670768664
"O=C1CCCCN1CC1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1
",1.3306,0.856782506579,3.3185440387610985
"C[C@@H](c1ccccn1)[NH+](C)CCc1cccc(OC(F)(F)F)c1
",2.7986,0.878426950267,3.812220164124136
"COc1ccccc1C[NH2+][C@@](C)(CO)C1CC1
",0.9196,0.7828136824680001,3.668433482547149
"O=C(NCc1ccccc1Cl)NC[C@H](CCO)c1ccccc1
",3.3054,0.715423446639,2.442980606130956
"O=C1CCCCC[C@H]1[C@@H]1CCc2cccnc21
",3.2608,0.6804265279870001,3.180108011452397
"O=C(Nc1ccccc1Br)C1CCN(C(=O)Cc2ccccc2)CC1
",3.8689,0.818725866896,1.78799354386895
"C=CCNC(=O)c1ccc(NC(=O)N(C)C[C@@H](C)c2ccccc2)cc1
",3.8698,0.720107756841,2.5465047416264315
"C[C@H](S[C@@H]1NN=C(CCC(N)=O)N1C)C1=NC(=O)C2=C(c3cccs3)CSC2=N1
",2.105,0.66323428734,4.8726418183000435
"C[C@H](c1ccncn1)N(C)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12
",3.8251,0.522307108206,3.1285025592309066
"C[C@H](CC(N)=O)[NH2+][C@H](CO)CC(C)(C)C
",-0.3892,0.5872624305690001,4.600724491735594
"N#Cc1nccn1CC(N)=O
",-0.7599199999999999,0.62811274578,2.927934182451075
"Cc1cc(C)nc(NC2=[NH+][C@@H]3CCCC[C@@H]3N2)n1
",-0.14365999999999998,0.665472816525,4.341908169213221
"CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N)c2)cc1
",2.4769,0.796718559405,1.7956716547907927
"CCCCNC(=O)c1cccc2c1N[C@H](c1c(O)ccc3ccccc13)[C@@H]1CC=C[C@@H]21
",5.9018,0.356291408018,3.4426175377488075
"CC[NH2+][C@H](CC(C)C)[C@@]1(C)CCCO1
",1.5535,0.7223417784720001,4.820112444453775
"CC[C@H]([NH2+][C@H](C)C(C)C)c1cccc([N+](=O)[O-])c1
",2.6538,0.62157367901,3.9841160094499086
"C[C@@H]([NH2+]Cc1cc[nH]c1)c1nc(-c2ccccc2)cs1
",2.9628,0.736032584844,3.7145088271973683
"CC[C@@H](C)CN(CC)[C@@H](c1ccccn1)[C@@H](C)[NH3+]
",2.1211,0.8084148761769999,3.9911145034664246
"N#Cc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1
",2.58178,0.915136094693,1.8905687150097223
"Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)c(O)c1
",3.11262,0.726575288477,1.7881491479738332
"Cc1cccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccccn2)c1C
",4.05644,0.8154402236949999,2.8710002016787985
"C[C@H](C(N)=O)N1CC[NH+](CCC(=O)N[C@@H]2CCCc3ccccc32)CC1
",-0.3554,0.67278250301,4.096435842152424
"COC(=O)[C@@]1(N)CCC[C@H]1CC[NH+](C)[C@@H]1CCS(=O)(=O)C1
",-1.2511,0.652169289876,5.182743788379208
"Cc1ccccc1[C@@H](C)NC(=O)c1cc(C)n(C2CC2)c1C
",4.23926,0.863170377664,2.4816371973368856
"O=C(Cn1ccnc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
",0.8414,0.8389470680159999,3.095168999043836
"Cn1ccnc1[C@@H](NC(=O)C(=O)Nc1cccc(F)c1F)c1ccc(F)cc1
",2.6817,0.6723114473430001,2.770485763511015
"Cc1ccc(Cl)cc1OCc1cnc(Cl)s1
",4.33732,0.7955813193719999,2.2385761676560243
"C[C@@H](C[NH2+][C@H]1CCc2ccccc21)[S@](C)=O
",1.0043,0.845898847349,4.6239823094947425
"CC(C)[C@@H]([NH2+][C@@H]1CCC(=O)N(C)C1)c1cccc(C(F)(F)F)c1
",2.5867,0.903370053387,4.072821808044732
"O=C(C[C@H](O)c1ccccc1)NCc1cc[nH+]c(N2CCCC2)c1
",1.8408,0.8567944357520001,3.4613602705137723
"O=C(NC[C@@H]1CCCS1(=O)=O)N[C@H](CO)c1ccc(Cl)cc1
",1.2498,0.756137479146,3.46595127355774
"CCOC(=O)C[C@@H](C)NC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",2.9637,0.697750500513,2.8849100007835013
"Cc1cnc(S[C@H]2CCCC(C)(C)[C@H]2[NH3+])nc1
",2.06632,0.823431234708,4.204326453350924
"C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)N1CCCC1
",4.2355,0.547798302592,2.5304048056273967
"Cc1cccn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(F)cc3)nc12
",4.68662,0.455874005098,2.224422691056615
"COCCOCCNC(=O)N1CC[NH+](C2CCCC2)CC1
",-0.4979,0.648128487066,3.6662131034082095
"Cc1ccc(-c2noc(CCC(=O)NNC(=O)NC(C)C)n2)cc1F
",1.85552,0.7186174601090001,2.3156244803238
"COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)nn4-c4ccccc4)cc3N2)c1
",5.29842,0.378134799285,3.685141290206364
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(-c3cccs3)cs2)cc1
",3.97182,0.6373749214769999,2.6745071540435603
"NC(=O)C1CCN(C(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)n2)CC1
",0.8984,0.849928964525,2.603532115684174
"Nc1nc(N)c2nc(-c3ccc([N+](=O)[O-])cc3)c(Cl)nc2n1
",1.8128,0.540555268229,2.546693848990035
"CC[C@H](C#N)OC(=O)c1nn(-c2ccccc2C)c2c1CCC2
",3.1284,0.80295864253,3.0341981101653817
"CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
",4.4705,0.442412785608,2.97826267819039
"C=CCNC(=O)C[NH2+][C@](C)(C(=O)[O-])C(F)(F)F
",-2.0771,0.566532769082,4.614839062420024
"Cc1cc(S(N)(=O)=O)ccc1NC(=O)N1CCOCC1
",0.50652,0.846792411116,1.984639431755074
"O=C([C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1CCCCCC1
",2.7209,0.840493370494,3.888128175905948
"CCCN1C[C@H](C(C)(C)C)[NH2+]Cc2ccccc21
",2.3947,0.850774767701,3.799177881526658
"Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)N(Cc1ccccc1)CC(C)(C)C
",3.15272,0.67072928402,2.6888916151557734
"O=C(Nc1cccc(OCc2ccccc2)c1)C1CC1
",3.6141,0.875351499125,1.4829160606434293
"COCC[NH2+]CC(=O)Nc1ccccc1-n1ccnc1
",0.0206,0.719600640704,3.161905450563851
"CCc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
",3.8269,0.7718785261040001,2.0871691220862605
"CNC(=O)NCC(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O
",0.8327,0.866507986918,2.8976714153217635
"Cc1noc(NC(=O)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
",3.16232,0.682919571944,2.3569559517108765
"c1cc(CSC2[NH+]=c3ccccc3=[NH+]2)nc(CSC2[NH+]=c3ccccc3=[NH+]2)c1
",-5.6564,0.288136542152,4.9688239008960124
"Cc1ccc(C)c(NC(=O)NCc2ccc(C)c(F)c2)c1
",4.07266,0.8445705902480001,1.7348791641987482
"Cc1ccccc1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
",3.06872,0.8727761552,1.7866625753456482
"Clc1ccccc1OCCn1cc([C@@H]2CC=CCC2)nn1
",3.8342,0.763436969639,3.018141728572372
"O=C([O-])c1ccc(-c2nnn(Cc3ccccc3)n2)cc1
",0.7519,0.715248398312,2.31307388524932
"CC(C)c1ccc(C[C@H](C)[NH3+])cc1
",1.9829,0.736674865141,2.9426812824666464
"O=C(NCc1cccc(OCC(F)F)c1)c1scnc1C1CC1
",3.5944,0.8182379079180001,2.5851215481217618
"O=C(Nc1nnc(-c2cccs2)o1)c1ccccc1Oc1ccccc1
",4.8427,0.524787231571,2.077913205747377
"CC[C@H](CO)NC(=O)c1csc(-c2ccc(Cl)cc2)n1
",2.9642,0.883660832994,2.513881503673433
"CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
",2.6299,0.678302592855,1.894998514816013
"CCCC(=O)N1CCC(C(=O)Nc2cccc(C(=O)OC)c2)CC1
",2.4504,0.840132464747,1.843400886653624
"COc1ccccc1[C@H]1CN(C(=O)c2occc2C)[C@@H]2C3CC[NH+](CC3)[C@H]12
",1.88192,0.90685430227,5.202285793643608
"COc1cc(Cl)c(C)cc1NC(=O)CNc1ccc(NC(=O)C2CC2)cc1
",4.05612,0.644571965149,1.9558422695303288
"Cc1ccsc1CNc1nc(Cl)nc(-n2cncn2)n1
",2.08772,0.797886608044,2.7389651322614643
"COCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2C[NH+](Cc3cccs3)CC[C@H]21
",1.933,0.8529602477420001,4.520656027013337
"CCc1n[nH]c(S[C@H]2C=CCCC2)n1
",2.5679,0.776126427636,3.998243694134948
"C[C@@H](CNC(=O)c1csnn1)[NH+]1CCc2sccc2C1
",0.3591,0.876346815391,4.659955039326887
"CC(C)[C@@H](C(=O)Nc1ccc(Cl)cn1)c1ccc([N+](=O)[O-])cc1
",4.0215,0.637396289204,2.620060426310774
"Cc1oc(C2CC2)cc1C(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1
",3.04772,0.7948104646780001,3.4284933207707913
"CC[NH2+][C@]1(C(=O)OCC)CCC[C@H](Sc2ccncc2)C1
",2.0015,0.8209106781540001,4.308308434659393
"COc1ccc(/C=C/C(=O)N2CCCc3cc(F)cc(F)c32)cc1S(=O)(=O)N(C)C
",3.2163,0.665082719506,2.6170466406181165
"CCO[C@H](C)c1noc([C@@H](C)OC2CCCCCC2)n1
",3.9675,0.71336755043,3.4123346986874887
"O[C@@H](CCC(F)(F)F)c1cncn1C1CC1
",2.5939,0.8667685088529999,3.250101993494884
"CCS(=O)(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.3797,0.622986015276,4.503490888484852
"C#CCN1CCN(CC(=O)Nc2cc(OC)ccc2OC)CC1
",0.8931,0.802052557223,2.0449703055182127
"Cc1ccc(C)c(-c2nc(NC3CC3)sc2C)c1
",4.30966,0.8503243386339999,2.191487118299607
"O=[N+]([O-])c1ccc2c(c1)C[C@H](O)C2
",1.0543,0.52443014202,2.7510120516974137
"OC[C@H]1CCCN(c2cncc(OCc3ccccc3)n2)C1
",2.2643,0.919441620274,2.652566546449311
"CC(C)[NH2+][C@@H](C)[C@@H](C)Cc1ccc(Br)s1
",3.0495,0.848645684553,4.323341394569604
"CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)C3=CC[C@]21C
",3.5477,0.565061525019,4.5724569496617065
"CN(CCOc1ccc(F)cc1)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.8495,0.825165278679,3.744765279948333
"Cc1ccc([C@H](C)N(C)S(=O)(=O)c2cnn(C)c2)cc1
",2.11022,0.87069684124,2.663318866310796
"Cc1ccc(-n2nnnc2SCc2csc(-c3ccc(C)o3)n2)cc1
",4.28794,0.468841966634,2.3986398557762207
"c1ccc([C@H](C2CC2)[C@H]2CC[NH+]3CCC[C@H]23)cc1
",2.2474,0.830929465648,4.9122194668287245
"CCn1nc(C)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1C
",2.87574,0.9282766537,2.766350055431653
"Cc1ccc(SCC(=O)c2sccc2C)cc1
",4.33994,0.576836085906,2.0568781203020947
"Cc1nc(-c2ccccc2Cl)sc1C(=O)NCC1CCC(C(=O)[O-])CC1
",3.05802,0.8387747306569999,2.6057133672297312
"C[C@@H](O)CCN(C)C(=O)Nc1ccc(-n2ccnn2)cc1
",1.5019,0.8819105575049999,2.8773855440242797
"C[NH2+]C1CCC(Nc2n[nH]c(=O)[nH]c2=O)CC1
",-1.6255,0.539545698697,3.7204531203020954
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(C(C)(C)C#N)cc1
",3.73118,0.616182530556,3.0720454575370404
"C[C@H]1CC[NH+](CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)C[C@@H]1O
",1.3423,0.768179663173,4.881564548375583
"CCOC(=O)C1CCN(C(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
",1.4775200000000002,0.680475605093,2.556191860792488
"Cc1ccc(Nc2nc([C@]3(C)C[C@@]4(C[C@@H](COCC(C)C)OC4=O)C(=O)O3)cs2)cc1
",4.33172,0.481341079357,4.398245807607158
"CNC(=O)c1cccc(NCC2(CO)CC2)n1
",0.6256,0.712256338178,2.5347336849502127
"CCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
",2.8477200000000003,0.8493103511839999,3.071004626302108
"CSCC[C@@H](C)NC(=O)Cc1cccc(F)c1F
",2.7651,0.8583671566069999,2.6139514639442414
"O=C(OCCN1CCOC1=O)c1ccc(-c2nc3ccccc3s2)o1
",3.1653,0.6425568449769999,2.4917884332261675
"CC(=O)c1c(F)cccc1-n1cc[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
",3.6453,0.489444366311,3.7216311032698166
"CCCOC[C@@H]([NH2+]CC)[C@@H]1Cc2ccccc21
",1.7048,0.719706164252,4.050772306585835
"O=C(CC[C@@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)C1)NCc1ccccc1F
",2.7824,0.640329566688,2.8255524387333537
"CCCCCC(=O)Nc1ncc2c(n1)C[C@H](c1ccc(C)cc1)CC2=O
",4.21652,0.759651592295,2.7382057412562
"COc1ccc(F)cc1NC(=O)N(C)Cc1ccoc1C
",3.39962,0.920612968142,2.1500441509361483
"CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
",0.7945,0.809175227804,2.7498864065368647
"Cn1cc(/C=C/C(=O)C(F)(F)F)c2ccccc21
",3.3229,0.7388546218719999,2.3596521606857923
"Cc1cc(C)cc(OCCNC(=O)c2ccc(F)nc2)c1
",2.6463400000000004,0.677108207024,2.0328436204321694
"CN1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O
",2.0737,0.6274069269100001,2.9442156288728167
"CNC(=O)c1ccc(N2CCC[C@H](c3nc(C)no3)C2)nn1
",0.91162,0.913154483295,2.9797648896445765
"Cn1c(C2=C(N)N(c3ccc(C(N)=O)cc3)CC2=O)nc2ccccc21
",1.3888,0.7522313078730001,2.4162638414130804
"Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)c(O)c1
",3.63012,0.8944171566529999,2.048277203340604
"CNc1ccc(S(=O)(=O)[N-]c2ccnc(C)c2)cn1
",2.22082,0.928054554128,3.4595757940325
"Cc1cc(CNc2nc(-c3ccco3)nc3c2CC[NH+](C)CC3)n(C)n1
",1.00392,0.742511576703,4.068595944998403
"Cc1ccc(NC(=O)c2ccoc2)c2cccnc12
",3.38852,0.745267302697,2.070197474993048
"Cc1nc2cc(NC=C(C#N)C#N)ccc2n1-c1ccccc1
",3.67688,0.728005105922,2.5208215911556517
"COCc1c(Br)cccc1NC(=O)c1c(C)noc1C
",3.45264,0.90693316173,2.27859327790892
"O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(F)cc1
",1.9272,0.7237533315350001,2.0415850083354865
"Cc1ccc(C[C@H](Cl)c2cscc2C)nc1
",4.28254,0.7118441848379999,3.2571715462676902
"CCc1ccc(CC)c(NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c1
",3.6395,0.7963287557950001,2.771501222106492
"CC(=O)c1ccc(N2CC[NH+](C[C@H]3CCOC3)CC2)c(F)c1
",0.7697,0.848385595764,3.943980274259961
"Cc1nc(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)c(C)s2)no1
",4.82096,0.45610726255,2.4732077883943
"N#Cc1cccc(OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1
",3.11828,0.850031841841,2.839036440644753
"C=CCC[C@H](O)c1ccc(F)cn1
",2.2203,0.724217249848,3.0592505132358765
"O=C([O-])C[C@H]1C(=O)Nc2ccccc21
",-0.1377,0.727603947999,3.24868661519138
"Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1
",3.40342,0.379663140685,2.247953559167444
"CC(C)NC(=O)Cc1cccc(CNC(=O)c2cc3c(s2)SCC3)c1
",3.3934,0.7986947580470001,2.541483088831031
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O[C@@H](C)c1ccc(C)cc1
",4.13522,0.7483182925540001,2.9401425860934136
"CC(C)Cc1cc(C(=O)NC[C@H](c2ccccn2)N2CCOCC2)n(C)n1
",1.8169,0.809286504044,3.0391786831070298
"O=S(=O)([N-]Cc1cccnc1OC1CCCC1)c1cccc2nsnc12
",3.6703,0.620855495758,3.2965906230668995
"COC[C@H](C)Nc1nc2c(Cl)c(C)nn2c2ccccc12
",3.29112,0.78958540242,2.8849798073880333
"CNC(=O)c1cccc(OCc2ccc(F)cc2)c1
",2.7643,0.911330690921,1.5480950973706733
"Cc1cc(CN2CCOC[C@H]2CC(C)C)c(C)o1
",3.14334,0.810645358962,3.0817837276805036
"CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]CC1(O)CCCCC1)CC2
",1.4012,0.773963597079,3.9732465837288142
"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nc(C)c(C)s1)[C@H]3c1cccc(Cl)c1
",5.2781400000000005,0.4076398856570001,2.9211441750522606
"C[C@@H](OCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1
",2.397,0.844201343434,2.5556061045131706
"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccccc1F
",2.7433,0.8795705762899999,1.8306107603620043
"Clc1ccc(COc2ccccn2)cc1
",3.314,0.776301295464,1.6135488530696518
"O=[N+]([O-])c1ccc(N2CCO[C@H](c3cccc(F)c3)C2)c2ncccc12
",3.86,0.511378476527,2.851589175767636
"CC(C)[C@@H](CCNC(=O)N1C[C@@H](C)[C@H](C)C1)CCC(=O)[O-]
",1.4762,0.78090541113,4.007061850182975
"COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
",3.2565,0.408890122512,2.8708686820743012
"C[C@H]1C[C@H]1C(=O)Nc1c(-c2ccc(Cl)cc2)c(C(F)(F)F)nn1C
",4.3538,0.849826378491,3.1469994932172423
"CC(C)(C)NC(=O)Cn1c(CCNC(=O)[C@@H]2CCCO2)nc2ccccc21
",1.7887,0.8153409603120001,2.7676458343768147
"CCc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1
",3.5185,0.893012217955,1.4705489659341249
"O=C(NCc1cccnc1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1
",3.902,0.613253778529,2.019678104848275
"Cc1cccc(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)c1C
",4.10846,0.6184884321249999,2.1903234161329643
"CC(C)[C@H](C)[NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.2659,0.792200550923,4.166483703760089
"CCC(CC)[NH+](C)CC1(CS)CCCCC1
",2.57,0.660610153702,4.566535462351609
"Cc1nc(CCC[NH+]2CCC([C@H](C)O)CC2)cs1
",1.05982,0.8499895383660001,4.50956012587055
"O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(O)cc1
",3.017,0.679036055622,1.9992797211208817
"CN1CCN(C(=O)[C@@H]2CCCN2C(=O)CSCC(F)(F)F)CC1
",1.0469,0.7681533836159999,2.9447197669701155
"CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)s1
",4.4262,0.325237044283,2.9788335679530427
"O=C(Nc1ccc2c(c1)CCC2)c1ccc(CNC(=O)C2CCCC2)cc1
",4.234,0.802429120186,1.8849615996179632
"O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(Cl)c([N+](=O)[O-])c1
",5.4511,0.158518160027,2.401796023332391
"CCOc1ncnc(N[C@@H]2C=C[C@H](C(=O)[O-])C2)c1C
",0.29022,0.7853779498379999,4.107422349914296
"CCN(C(=O)c1cc(S(=O)(=O)N(C)C)c(C)o1)c1cc(C)ccc1C
",3.12186,0.806483292409,2.4663631242885304
"C[C@@H]1CN(c2ccc(NC(=O)CC3(CS(C)(=O)=O)CC3)cc2)CCO1
",2.0651,0.837738727759,2.9802151766612184
"C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccs1
",4.2012,0.554587647047,2.6870717702002342
"C[C@H](c1ccccn1)N(C)C(=O)NCCCO[C@H]1CCCc2ccccc21
",4.2683,0.7134780802959999,3.1739666340534125
"O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1
",4.4381,0.6889693031820001,1.7464798338192882
"Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)c1cccs1
",2.97012,0.781849459527,2.3413101132613736
"O=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccc(F)c1
",4.2355,0.719004437752,2.060294724149843
"CC[C@@H](CC(N)=[NH2+])N1CCN(c2nccs2)CC1
",-0.4499,0.581913714367,3.5479067322053908
"CC[NH+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(F)c1
",0.0104,0.651164676526,5.03141043167477
"Nn1c(N/N=C/c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1F
",2.0399,0.244001116215,2.568716771028832
"Cc1ccc(NC(=O)CSc2nn3cnnc3s2)c(Cl)c1
",2.87842,0.7340746450010001,2.50003362043217
"O=C(NCCc1ccncc1)Nc1nncs1
",1.2973,0.865215483687,2.2443499664559408
"CC[C@@H](C)C[NH2+][C@H](C)C(=O)N1CCc2ccccc21
",1.5737,0.865858643389,3.796988968201669
"CCN1C(=O)N=C(N)[C@@H]1c1cccc(OC)c1
",1.5490000000000002,0.868722975625,3.0254622877844657
"Cc1cc(Nc2cnn(C)c2)ccc1N
",2.05432,0.736044460792,2.175423228694028
"Cc1nnc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)n1Cc1ccccc1
",2.36272,0.7669287325290001,2.9202516300355037
"COc1ccc([C@@H](CNC(=O)CN2C(=O)CCOc3ccccc32)[NH+](C)C)cc1
",0.8127,0.7359483414210001,3.3616028892510923
"C=CCS(=O)(=O)/N=C(\[O-])c1ccc(C(=O)c2cc[nH]c2)cc1
",0.8684,0.3750955763180001,3.3697795993052937
"C[C@H]1CC[C@H]([NH+]2CCCC[C@@H]2CNC(N)=O)C1
",0.2807,0.667281726923,5.1840510109211975
"COc1ccc(O)c(CNC(=O)NC[C@@H](OC)c2ccc(F)cc2)c1
",2.7268,0.715208842894,2.612631669733364
"O=C(C[C@H]1[NH+]=NC(=O)c2ccccc21)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-4.0061,0.456067057987,5.052351997101557
"CCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCC2
",2.6885,0.747949692017,3.422296282138121
"C[C@@]1(C(=O)N[C@@H]2CONC2=O)COC[C@@H]1[NH3+]
",-2.8204,0.498404095571,5.016284337466769
"NS(=O)(=O)c1ccc(CCNc2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1
",2.0092,0.609053171659,2.2398554754260798
"COc1ccc(CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2)cc1
",4.7842,0.61032121361,1.835274313099717
"O=C(Nc1ccn(-c2ncccc2Cl)n1)N1CC[C@@H]([N+]2=CCCC2)C1
",2.404,0.8558893101289999,3.817346930910543
"COc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(Cl)cc4F)c3C2=O)c(OC)c1
",4.33922,0.398395091086,2.576169473491765
"Cc1cccc2c1cc(C(=O)N1CC[C@@]3(CCCN(C(C)C)C3=O)C1)n2C
",3.34982,0.801882235538,3.5605431805998147
"CC(C)(CNC(=O)c1ccc(C(F)(F)F)cc1)[NH+]1CCCCC1
",2.2826,0.874657247158,3.321032080666141
"Cc1noc(C)c1CC(=O)N1CCN(C(=O)/C=C/C2CC2)CC1
",1.47094,0.7966663470890001,2.5157602056661403
"COc1ccc([C@@H]2CN(Cc3ccccc3O)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",2.0459,0.874856792945,4.928979254807566
"CC[C@@H]1CN(C(=O)C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)C[C@H](C)O1
",1.74452,0.821419147202,3.3507000149659127
"C=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc2cc(OCC)ccc2nc1Cl
",4.09778,0.405571868617,3.250861626363758
"NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1
",4.1031,0.504107302652,2.0191464727256943
"C[C@H](CO)CSCc1ccc(C#CCCO)cc1F
",2.4212,0.78732073773,3.1067154396978665
"O=C(Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1)c1ccccc1
",3.5559,0.515169231998,1.9654159759501475
"O=C(Nc1cccc(Cl)c1)c1c[nH]c2ccc(F)cc2c1=O
",3.5729,0.740366642765,1.908087377037873
"CCc1nn(C)cc1NC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1
",2.3887,0.876239320775,3.1072371125258647
"Cn1c(=O)n(CC(=O)NCCc2ccc(O)cc2)c2ccccc21
",1.4045,0.752237212048,1.9748011297818755
"[NH3+]C[C@H](c1ccc(OCc2ccccc2)cc1)C1(O)CCCCC1
",3.2863,0.841090036621,2.99008466611817
"O=C(N[C@H](CO)c1ccco1)c1cccc(CN2CCOCC2)c1
",1.5752,0.848541457297,2.6309629078764107
"O=CN1CCN(c2cccc([N+](=O)[O-])c2)CC1
",0.8732,0.449583576016,2.2111790818405566
"Cc1nc(CN[C@@H](c2ccccc2)c2ccc(Cl)c(Cl)c2)no1
",4.564019999999998,0.7018418895819999,2.66035682990718
"CC1(C)CN(CCC(=O)Nc2ccccc2F)CC[S@]1=O
",1.9972,0.929687110295,3.1448411210597498
"CC[C@H]1CCCCN1C(=O)[C@@H](C)[NH+]1CCC([C@H](O)c2ccccc2)CC1
",2.1945,0.849018266665,4.2178790824458305
"Cc1cc([C@@H](C)NC(=O)Cc2cccc(OCC#N)c2)c(C)s1
",3.68722,0.855366309325,2.7335368342778086
"O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccccc1
",2.2777,0.7828291527369999,2.018424833593216
"O=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2
",3.3592,0.653410499478,2.511646434109833
"Cc1noc(C)c1S(=O)(=O)Nc1ccccc1-c1nc2ccccc2s1
",4.36894,0.539958745105,2.2462028782370496
"c1ccc2nc(CN3CCN(c4ncnc5ccccc45)CC3)ccc2c1
",3.5002,0.550111355908,2.08258750029956
"Cc1ccccc1C(=O)N1CCc2c(nc(-c3cccnc3)nc2N(C)C)C1
",3.11152,0.696834602898,2.407496198508817
"O=C(Nc1ccc(Cl)c(F)c1)[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1
",4.5008,0.770882750788,2.4270705307330878
"COc1ccccc1CCN(C)Cc1cnc(-c2ccccn2)s1
",3.8882,0.633148386087,2.271265551242766
"Cc1cc(NC(=O)[C@@H](C)N2CCc3c([nH+]cn3C3CC3)C2)no1
",1.31882,0.932943101827,3.9412916012896426
"COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](O)c1ccc(N(C)C)cc1
",2.2029,0.658475108389,2.5387186377469853
"C[C@H](c1ccccc1)n1ccc(NC(=O)c2cn(C)nc2-c2cccs2)n1
",4.2067,0.544176831516,2.9583373167810483
"COc1c(Cl)cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1Cl
",4.0737,0.68565893204,2.631294414966792
"Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc12
",4.45932,0.323158186781,2.4233731091968025
"Cc1cc(C)cc(OCCC(=O)Nc2ccc(F)cc2)c1
",3.85014,0.878057869208,1.7069121993109169
"C[C@@H](Cc1ccc(O)cc1)NC(=O)N1CCc2ccccc2C1
",3.0911,0.903771424054,2.444971515221864
"CN(C(=O)NCCCC[NH+]1CCCC1)C1CCN(c2cccc(F)c2)CC1
",1.8948,0.7171399492749999,3.4185934174593235
"CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1
",3.3774,0.8280806163950001,1.5518242974157292
"C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1Cl
",3.3865,0.7218835842550001,2.5467120535748737
"Cc1ccc([C@@H]2CN(Cc3c[nH]nc3-c3ccccc3)CCO2)o1
",3.55162,0.778549681735,3.2203380417566136
"COc1ccccc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(Br)o1
",2.0926,0.8246343317820001,3.758016595121422
"C[C@H](NCCc1nccn1Cc1ccccc1)c1nc2ccccc2n1C
",3.7114,0.5317708911,2.7004259168859104
"O=C(NCc1ccc(OC2CCCCC2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
",4.3934,0.595575841529,2.285634066253309
"C=CCn1c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21
",4.7616,0.580673108036,2.834596691531388
"Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccco1
",3.17252,0.479690765964,3.143841883066859
"C[C@H](NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)c1nccs1
",3.5542,0.873242861553,3.951231253521043
"CC[NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1
",1.1675,0.8591400740549999,3.3443988521319716
"COc1ccc([C@@H](O)[C@H]2CCCN2C(=O)CCc2nc(-c3ccsc3)no2)cc1
",3.4639,0.624338463361,3.2212580873968024
"CCCCC(=O)NNC(=O)c1cccc(S(C)(=O)=O)c1
",1.0413,0.8053463163019999,1.8602747697504127
"CCCC[C@@H]1NC(=O)N(Cc2c(F)cccc2Cl)C1=O
",3.0897,0.8388198202680001,2.6931634816954113
"O=C(c1ccc(N2CCCC2)nc1)N(Cc1ccccc1)Cc1ccccc1
",4.5244,0.610964172831,1.893597720751634
"OCc1cccc(C[NH+]2CCOCC2)c1
",-0.406,0.734620614314,3.7948026992234976
"CC1(C)C([C@@H](Br)c2ccc3[nH]c(=O)oc3c2)C1(C)C
",4.2393,0.806225696946,3.338744322136185
"O=C(Cc1ccccc1NC(=O)c1cc2cccn2cn1)NCc1cccnc1
",2.8405,0.53041732057,2.4216652835121746
"C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCC(N)=O)C2=O
",0.9986,0.766413041333,3.7202723888108795
"C[C@H]([NH2+]Cc1cnn(-c2ccc(F)cc2)c1)C(=O)NC(C)(C)C
",1.378,0.883701798143,3.525563723014072
"C[C@@H]1CCC[NH+](CCNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)C1
",0.8486,0.7215211284370001,4.06940381797029
"CCn1cc(NC(=O)C2CC[NH+](Cc3ccc(COC)o3)CC2)cn1
",1.0759999999999998,0.7964513826790001,3.5813781592535663
"O=C(Cc1ccc(F)cc1F)N1CCCC[C@H]1C1OCCO1
",2.2613,0.861204672011,2.836769285248973
"CS[C@H]1CCC[C@H]1NC(=O)N1CCC1
",1.6858,0.764472742122,3.3244094235880017
"CC(C)NC(=O)c1ccc(CBr)cc1
",2.7197,0.823580601137,1.7052522456111667
"C/C(=C(\C#N)C(=O)[O-])c1cccc2ccccc12
",1.88678,0.594111515262,2.6522788106072994
"COC(=O)c1cncc(C(=O)N(C)Cc2nccn2Cc2ccccc2)c1
",2.3852,0.628124308192,2.252339348451409
"C[C@H](NC(=O)C1CCC(C[NH3+])CC1)c1ccccc1Br
",2.6746,0.866443813076,3.0672826025745312
"C[C@H](C(=O)C1C(C)(C)C1(C)C)c1ccccn1
",3.4364,0.7806977605679999,3.0916070653473278
"CC[C@H]1CCC[NH+](CC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C1
",2.27816,0.8575517991949999,4.356916424187392
"Cc1sc(Br)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
",3.4856199999999995,0.7991090293080001,3.212792932526832
"CCOc1ccc([C@H]2CCCN2C(=O)Cn2cc([N+](=O)[O-])cn2)cc1
",2.5537,0.592004048665,2.6992245129464885
"CCc1ccc2c(COC(=O)[C@@H]3C[C@@H]3c3ccco3)cc(=O)oc2c1
",3.7953,0.506898357623,3.208355665788483
"CCc1nn(C)c(OC)c1CNC(=O)N1Cc2ccccc2N(C)C[C@H]1C
",2.5412,0.895563219665,3.2422764173727647
"C[C@@H]1CCC[C@@H](NC(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)[C@@H]1C
",4.80639,0.6582939279950001,3.3778747447126536
"CCC(CC)(CC)NC(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",0.5519,0.728413395792,3.9460170198750735
"C[NH+]1[C@H]2CC[C@@H]1CN(CCC[C@@H]1CCC[NH2+]C1)CC2
",-0.5086,0.7325007284180001,6.467721181337877
"COCCC(=O)NCc1cccc2c1OCCO2
",1.1105,0.8625034201530001,2.115891165636885
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@H]12
",4.43122,0.523596535133,3.96734928818889
"COc1cccc(CCNC(=O)N(C)C[C@@H](C)O)c1
",1.2599,0.824117256907,2.443414736337367
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC1CCC(C)CC1
",3.526,0.818743871568,2.628023657252836
"CCC(CC)c1cc(C(=O)Nc2ccc(F)cc2[N-]S(C)(=O)=O)on1
",3.9344,0.770292722658,3.4051546298418005
"CCc1cccc(NC(=O)[C@H](C)S(=O)(=O)[C@H](C)c2c(F)cccc2F)c1
",4.0302,0.792121482989,3.119908149844732
"O=C1NC(=O)/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)N1
",4.027,0.582070889435,2.8773047467649207
"C[C@@H]1C[NH2+][C@H](Cc2ccccc2)CN1C[C@]1(C)CCCO1
",1.4343,0.917762725081,4.503993015738731
"CC[NH+](c1ccc(NC(=O)C(C)(C)C)cc1)C(C)C
",2.6159,0.8573960682100001,3.7930670913669537
"C[C@H](c1ccccc1Cl)N(C)C(=O)c1cc[n+]([O-])cc1
",2.8066,0.6403528712100001,2.840244880296812
"C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2sccc2c1=O
",3.653,0.383994741866,2.342755938357234
"O=C(CSc1nnc(-c2cccnc2)o1)Nc1nnc(C(F)(F)F)s1
",2.7327,0.661807104028,2.558882438776859
"Cc1cc2ccccc2n1CC(=O)OCc1cn2ccccc2c1C#N
",3.8175,0.513061240068,2.481895951002123
"CN(Cc1nnc(C2CC2)n1C)C(=O)[C@H]1Cc2cccc(F)c2O1
",1.7937,0.863610967151,3.1708897210632223
"COc1ccc(CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)cc1
",3.4194,0.7639675898980001,2.1873825603830195
"C[C@H](SCc1ccco1)C(=O)NCCc1c[nH]c2ccccc12
",3.7415,0.6744010983059999,2.6643314776474973
"CCCC[C@H](C(=O)[O-])[C@](C)(O)c1ccc(F)cc1F
",1.7286,0.863363874056,3.596982373136357
"CC(C)[C@H]1NC(=O)c2ccccc2N(CC(F)F)C1=O
",2.0527,0.926348823799,2.9620778406697714
"C[C@@H]1c2ccc(F)cc2CCN1CN1CCCCC1=O
",2.7148,0.825032343862,2.8774334412095808
"C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O
",1.88228,0.7532131488680001,2.952380854619729
"CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
",3.0277,0.580159128947,2.3341330742317687
"OC[C@@]1(CCCc2ccccc2)CCC[NH+](Cc2cc3ccccc3[nH]2)C1
",3.3482,0.580933008614,3.970981737603708
"O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCCC1)c1ccc(F)cc1
",3.508,0.686652656039,2.042442202499464
"COc1ccc([C@@H](CC(=O)[O-])N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
",0.8361,0.560936213524,3.7111933236100696
"C[C@@H]1CN(CC2CCN(/C(=C/C#N)c3ccccc3)CC2)C[C@@H](C)O1
",3.3722800000000004,0.773499970976,3.3330133580961747
"O=C(NCc1ccc(Br)cc1)N[C@@H]1CCCC[C@@H]1CO
",2.7994,0.783725372273,2.75664401042838
"COc1ccccc1Nc1nc(N)nc(CSc2nccc(C)n2)n1
",2.59672,0.50729973643,2.3922185438689514
"COCC[C@]1(C)CC(=O)NC(=O)[C@H]1c1cccc(C)c1
",2.16792,0.85958811489,3.404347742485795
"CCCn1cc(N)cc1C(=O)N[C@@H](CO)C(C)C
",1.227,0.721509810094,2.930571381526658
"CC(C)S(=O)(=O)[C@@H](C)C(=O)N1CCCC(C)(C)c2ccccc21
",3.3027,0.8353414212610001,3.0002108136283754
"O=C(Nc1nnc2ccccn12)c1sccc1Br
",2.8056,0.783776087843,2.474320159719726
"Cc1cc(C)n(C[C@H](C)CNC(=O)N[C@H]2CCCn3c(C)nnc32)n1
",1.87026,0.8710928761700001,3.4983224240302415
"C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)c(Cl)c2)C1
",3.9889,0.80169491608,2.697583402722156
"Cc1cc[n+](CCO[C@H]2CCCC[C@H]2C)cc1
",2.8778200000000003,0.724435065774,3.361126466711424
"CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl
",3.3334,0.7364369211049999,2.126733498131049
"Cc1ccc2c(CC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)coc2c1
",3.77472,0.631309078462,2.178242547943915
"C[C@@H]1CC[C@H](C#N)[C@H](n2cnc3ccccc32)C1
",3.53718,0.7455141955560001,3.4274339938661362
"CN[C@H](c1cnccn1)C1([NH+](C)C)CCCCCC1
",0.9746,0.807173016459,4.224341758033619
"CCc1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)sc1C
",3.24832,0.891362981142,2.3028221837838885
"CC(=O)Nc1ccc(O)c(C(=O)N[C@H](C)[C@@H](C)c2ccccc2)c1
",3.2726,0.7256116880210001,2.7242720238116487
"Cc1ccc(NC(=O)C[NH+](C[C@H]2CCCO2)C[C@H]2CCCO2)c(Cl)c1
",1.82982,0.777944036037,3.9762056657884814
"CC(C)C[C@]1(C)C[NH+]=C(N)N1C[C@H]1CCCO1
",-0.3189,0.7331698553579999,4.560750021272363
"Cc1c([C@@H](C)[NH2+][C@H]2CC(=O)N(CC(F)(F)F)C2)oc2ccccc12
",2.52882,0.927566914696,4.140603492343118
"CC(C)[NH+]1CCCN(C(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)CC1
",-0.2287,0.787124348811,4.141688314526785
"Cc1noc(C)c1[C@H](C)N1CCC[NH2+][C@H](C(C)C)C1
",1.6461400000000002,0.91217125405,4.5608416867458255
"Cc1nc([N+](=O)[O-])cn1CC(=O)N(Cc1cccc(Cl)c1)C(C)C
",3.1903200000000003,0.58276818292,2.4835485436349884
"CC[C@](C)([C@@H](O)c1ccccc1OC)[NH+]1CCCCC1
",1.9661,0.8679547459870001,4.2805174777505295
"O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCCCCC1
",2.5816,0.7121131408220001,2.385687810827042
"C[C@@H]1CN(C(=O)c2cc(N)c3ccccc3n2)C[C@@H]1C
",2.545,0.863542057825,3.0503361590692126
"COc1ccc(N2C[C@H](C(=O)Nc3cccc(Cl)c3C)CC2=O)c(OC)c1
",3.65722,0.825743233256,2.4690333404496863
"CN(C[C@@H]1CCCCO1)C(=O)OCCO
",0.6162,0.763379980175,2.7823647611518485
"CCOC[C@H](O)[C@@H]1COc2ccccc2C1
",1.6351,0.848425800811,3.132033088906661
"COC[C@@H](C)NC(=O)Nc1c(C)ccc([N+](=O)[O-])c1C
",2.36804,0.640131796092,2.735966906949402
"CCc1nn(C)cc1CNc1ccc(C)c(OCC(F)F)c1
",3.54692,0.829784822735,2.594086282785748
"CCN(CC(=O)NC1CC1)S(=O)(=O)c1cc(F)ccc1OC
",1.1235,0.8233955678020001,2.0937288330668107
"C[C@@H](O)C[C@H]1CCCCCN1C(=O)CC1CCCC1
",3.1088,0.839088180169,3.000319398777384
"C[C@H]1Oc2ccc(NC(=O)CNC(=O)c3ccccc3)cc2N(C)C1=O
",1.7988,0.8835267615960001,2.478781875451512
"CC[C@@H](NC(=O)CSc1nnnn1C)c1cc(F)ccc1F
",1.8479,0.825290835909,2.7852819136042233
"COc1ccc(-c2nc(C[NH+](C(C)C)C3CCC3)no2)cc1
",2.091,0.891256679621,3.6298088102401103
"CS(=O)(=O)[N-]c1ccc2nc(SCC(=O)NCc3ccco3)sc2c1
",3.2626,0.604797678548,3.1703831971733925
"COC(=O)c1ccc(NCc2ccc(C#N)cc2)nn1
",1.74698,0.856122599616,2.1422485889137057
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1
",0.2979,0.7169318804029999,3.1606906611825902
"Cc1onc(-c2ccncn2)c1C(=O)Nc1ccccc1C(=O)N1CCCC1
",2.9283200000000003,0.7434644085809999,2.31401609167121
"CC(=O)N[C@@H](C(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C)C(C)C
",2.65772,0.828404596952,2.895171226767808
"COc1ccc(CNC(=O)c2cccnc2Cl)c(OC)c1
",2.6822,0.859274233424,1.858332799050164
"CCC[C@@H]1CCC[C@]([NH3+])(Cc2[nH+]ccn2C)CC1
",1.7428,0.7986051299179999,5.11404395062638
"CC[C@H](C(N)=[NH2+])N(C)CC(C)(C)O
",-1.416,0.387403118718,4.219815897851261
"CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)cc1
",2.52734,0.361384035037,2.4575104911414787
"Cc1ccc(-c2ncco2)cc1NC(=O)C[NH+]1CCc2sccc2C1
",2.29122,0.757091151241,3.9717543070960013
"CCn1c(-c2nc(C(=O)N3CCCCC3)cs2)cc2ccccc21
",4.4108,0.6784076367849999,2.2519877490449645
"CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@](O)(C(F)(F)F)N(C)C(=O)N2C)cc1
",3.5409,0.7290381238529999,3.5837142940046007
"Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCCC[NH+]3CCc4ccccc4C3)c2c1
",3.3663199999999995,0.446283366459,3.55094554375602
"Cc1nccc([C@@]2(C)CN(C)CCO2)n1
",0.96222,0.697264106525,3.6611603655474503
"C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)[C@@H]2CCCN2S(C)(=O)=O)o1
",1.7854,0.825036381024,3.464120356499896
"O=C1CCCN1Cc1nnc(SCc2coc(-c3ccccc3)n2)n1-c1ccccn1
",3.732,0.399316641018,2.602358385876645
"Cc1ccc(CCNC(=O)c2nnc(C(=O)Nc3ccccc3)s2)cc1
",3.07132,0.6937814450220001,2.0070245663867383
"C[C@H]1CN(Cc2ccc(C[NH2+]Cc3c(F)cccc3Cl)cc2)C[C@@H](C)O1
",3.3519,0.820373379181,3.641917131133713
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4sc(C)nc4c3)CC2)cc1
",3.95254,0.657714183165,2.1243332142041518
"CCOC(=O)[C@]1(NCC(F)(F)F)CSCCC1(C)C
",2.6033,0.807661396444,3.8823775529054134
"CC[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCO
",4.5893,0.6999765508670001,2.7348833180850125
"Cc1cccc2[nH+]c(CNC(=O)c3ccc4cc[nH]c4c3)cn12
",2.47312,0.5994368651290001,3.33769453761218
"COC(=O)c1ccc2c(c1)C[C@H](CNC(=O)[C@@H](C)Oc1ccccc1)O2
",2.3604,0.8061808346349999,2.763573264189846
"C[C@H]1CC(C(=O)NCc2ccnc(OC3CCCCC3)c2)C[C@H](C)O1
",3.6129,0.862058621039,3.2237479734807906
"COc1ccc(C[C@@H](C)CNC(=O)c2ccc([S@@](C)=O)cc2)cc1
",3.0412,0.8296104158040001,2.7888498340611023
"Cc1cc(NC(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1N(C)C
",5.08222,0.646553124921,2.2736592754318945
"FC(F)(F)c1ccc(Cl)c(CN2CC[NH+](Cc3ccon3)CC2)c1
",2.2475,0.90980340151,3.648607690867847
"C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O
",1.7722,0.521997261647,2.9066004724709327
"CC(=O)CCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1
",4.6481,0.626099971436,2.2599969619911335
"CN(Cc1nnc2ccccn12)c1cc[nH+]cc1Cl
",1.8332,0.737029838257,3.5713118805874537
"O=C(C1CN(S(=O)(=O)C2CC2)C1)N1CCN(Cc2ccncc2)CC1
",0.1498,0.7628670501270001,2.3680354120008182
"C[C@@H]1C[C@H](Cl)[C@@H]2[C@@H](CC[C@@H]3[C@@H]2N=NN3c2ccccc2)[NH2+]1
",2.3526,0.796175238406,5.243173819594406
"C[NH+](C)[C@@H](CNC(=O)N1CCC[C@H](C(=O)NCC2CC2)C1)C1CCCCC1
",1.0276,0.627075491076,3.829212881328404
"COC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCC2
",4.6231,0.3761756058820001,3.1413517911522497
"O=C(c1ccccc1F)N1CCn2c(-c3ccccc3)cnc2C1
",3.3452,0.7124363921950001,2.1878009358581494
"CCCn1c(CO)nn(C[NH+]2CCOCC[C@H]2C)c1=S
",-0.03241,0.772020557746,4.792414730497784
"NC(=O)c1cc(-c2ccc(NC(=O)C[C@@H]3COCC[NH2+]3)cc2)nc2ccccc12
",1.2915,0.6154712430579999,3.3873432671658588
"c1ccc2c(C[NH+]3CCC[C@@H](c4cn[nH]c4)C3)coc2c1
",2.1184,0.775705853669,4.503745577516536
"Cc1csc(CNC[C@]2(O)CCCN(CC3CCCCC3)C2=O)n1
",2.47492,0.8256428215899999,3.129349252835799
"Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)no1
",3.16732,0.633576219602,2.509935399617227
"CC[C@@H](CSC)N(C)C(=O)N[C@@H](C)Cn1cncn1
",1.4496,0.831690713476,3.6955156512428657
"Cc1cccc(NC(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)c1
",2.39642,0.860067936612,3.5190618350942184
"COc1cccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1OC
",1.5631,0.6747405823,2.0838526041667613
"Cc1c(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)cnn1-c1ccccc1
",4.22892,0.522212915416,2.2988067805254744
"CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)NCCc1nnc2n1CCC2
",1.1408,0.776693323363,3.4369085866192943
"C[C@@H]1[NH2+]CC[C@H]1C(=O)N[C@@H]1CCOc2ccccc21
",0.5982,0.834217081426,4.158595225223374
"C/C(C[NH+]1CCCCC1)=N\O
",-0.0947,0.33788335569300004,4.93376857451063
"Cc1cc(C(=O)NCC[NH+]2CCC[C@@H](C)C2)nc2nc([O-])[nH]c(=O)c12
",-1.25528,0.6755169749079999,4.899804402052219
"Cc1cccc(NC(=O)Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)c1
",3.4877199999999995,0.631834796161,3.9227896120024
"Cc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1
",2.26182,0.7936481849220001,2.1827566358322112
"Cc1nnc2n1CCN(C(=O)c1ccc(Cn3cccc3)cc1)C2
",2.09232,0.745184905509,2.4350299468471612
"C[C@H]1C[C@H](C)CCN1C(=O)NCCCOC[C@@H]1CCCO1
",2.4021,0.766356870671,3.3320374545785785
"O=C(NCC(=O)N1CCC[C@H]1C1CCCC1)NCc1ccc(Cl)cc1
",3.3204,0.8274672747319999,2.549602384019078
"O=c1c2ccccc2nc(S[C@H]2CCCc3ccccc32)n1C[C@@H]1CCCO1
",4.7452,0.5748630568559999,3.078522609121584
"Cc1ccc(N[C@@H]2CCOC3(CCSCC3)C2)c(F)c1
",3.99082,0.859857873439,3.740003369590896
"Cc1ccccc1S[C@@H]1CCC[C@@](C#N)(NC(C)C)C1
",4.2901,0.8605893901389999,3.6128064887395417
"O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(F)cc1F
",4.2432,0.57613262218,2.2631617453857427
"C=CCOc1ccc(-c2noc(CCl)n2)cc1OC
",3.0488,0.594277446331,2.2875335589091343
"CC(C)C[C@H]1CCCCCN1C(=O)N[C@@H](C)c1cnn(C)c1
",3.4814,0.9051881686799998,3.1582783857897687
"CC[C@@H]([NH2+]CC[C@H]1CCCO1)c1cc(C)ccc1OC
",2.58722,0.829674929499,3.8823557513190683
"CNC(=O)[C@H](C)CN(C)C(=O)CCc1ccc(C)cc1
",1.76812,0.8668981862790001,2.5144983534902816
"Cc1nn(CCC(=O)N2C[C@@H](c3cccnc3)[C@@]3(CCCCC(=O)N3)C2)c(C)c1C
",2.64846,0.838908260309,4.188548433721879
"Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)cc1
",4.36204,0.447051037039,2.1797591847954365
"Cn1ncc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c1C(=O)N1CCCCC1
",4.3662,0.570189594812,2.37331815536008
"C[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1
",3.1812,0.737567553855,3.118062803009371
"CCN(C(=O)C[NH+]1CCC(c2c(C)[nH]c3ccccc23)CC1)[C@@H]1CCS(=O)(=O)C1
",1.27422,0.776987100987,4.049278874241709
"Cc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c(C)c1
",2.33744,0.573033244225,3.2407306760948345
"C[C@@H](CCCO)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
",1.6247,0.611772908742,2.484443417158808
"Cc1ccc(-c2cc(C(F)(F)F)nc([S-])c2C#N)s1
",3.9148,0.724088268088,3.2958760928457838
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccs1
",2.9573,0.841846615634,3.7728061477564703
"O=C(c1cc2n(n1)CCCO2)N(CCO)Cc1ccccc1
",1.3003,0.913947673777,2.630328164879064
"O=C(CCCO)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",1.0159,0.655627317461,1.9515925122183493
"CCOC(=O)[C@H](CC)N1CCC(C(=O)N2CCCCCC2)CC1
",2.4427,0.728760268177,2.5693102995144947
"CCN(C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Cl
",3.554,0.726833928566,2.516924020958374
"O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCn2c1nc1ccccc12
",2.9725,0.6088834223390001,2.5280158366887395
"CCCC(=O)NC1CCN(c2ncc(-c3ccncc3)c(C(C)C)n2)CC1
",3.5471,0.825298471291,2.536955132667193
"Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H](C(N)=O)C1
",1.47332,0.825702591976,2.7509553264219684
"O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
",0.2139,0.751659010343,2.7847909748969113
"N#C/C(=C\C1=CC[C@@H](Cl)S1)C1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
",4.345280000000002,0.5091005628890001,5.109234808852697
"CCOC(=O)/N=C(\C)c1c([O-])n(C)c2ccccc2c1=O
",1.5776,0.791939359757,3.000145644723668
"O=C(CSc1ccccc1C(=O)NCc1ccco1)NC1CCCCCCC1
",4.5308,0.640611137087,2.123152385187991
"COc1c(C)c[nH+]c(CN2CCC[C@H](c3noc(C4CC4)n3)C2)c1C
",2.76614,0.8303419582189999,3.9006728336398786
"Cc1n[nH]c2cc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)ccc12
",3.68142,0.7150296858319999,2.6510625198971898
"COC(=O)c1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)c1
",0.8239,0.843187366234,4.214653872050931
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)c(C)c1
",3.79036,0.817736526116,2.061952999208117
"COc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)nc12
",4.9534,0.396522228214,2.58004686090198
"CC(C)(C)OC(=O)N1C[C@H](Oc2cc[nH+]cc2)C[C@H]1C(=O)[O-]
",0.0074,0.80620286597,4.518546632952443
"CC[NH2+][C@@H](C)c1cc(F)ccc1-n1cc[nH+]c1C
",1.38322,0.858747996942,4.848148650757427
"COc1ccc(-c2nc(NC(=O)c3cccc(-n4cnnn4)c3)sc2C)cc1
",3.35512,0.549112766046,2.2285408779959965
"Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccnc2)cc1Cl
",3.22742,0.865072579147,2.278256188509648
"COc1ncnc2c1nc([C@H](C)Cl)n2[C@@H]1CCC(=O)NC1
",1.5858,0.8783952581960001,3.6981452795094594
"COc1cc(NCC[NH2+][C@H]2CC[NH+](C)C[C@@H]2C)cc(OC)c1
",-0.3978,0.623403293698,5.016607414658229
"CCC[NH+](C(C)C)[C@@]1(CN)CC(C)(C)OC1(C)C
",1.3647,0.789063945533,5.116898701757601
"COCC1CC[NH+]([C@@H](C)[C@H](C)C[NH2+]C(C)(C)C)CC1
",0.3142,0.7328960919930001,5.4644711333173515
"S=c1oc(-c2cccs2)nn1C[NH+]1CCCSCC1
",1.91339,0.883341442226,4.565728662795525
"O=C(NCCCc1nc2ccccc2n1CC(=O)N1CCOCC1)c1ccc(F)cc1
",2.3968,0.591435745498,2.147451395910089
"CC[NH2+][C@]1(CO)CC[C@@H]([NH+]2CC[C@@H]3CCCC[C@@H]3C2)C1
",-0.0517,0.684558901507,5.98421646568391
"CCCSC1=NC(=O)[C@@H]2C(=N1)N=C1CCCC([O-])=C1[C@H]2c1ccc([N+](=O)[O-])cc1
",2.9854,0.551369335923,4.4080881597634605
"CC[NH2+][C@@H]1c2c(cc(OC)c(OC)c2OC)C[C@H]1C
",1.529,0.887019827835,4.042593461893754
"O=C(CCc1cc(Cl)no1)N1[C@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2
",2.5864,0.675228450149,4.2289074295273705
"Cc1cccc(OCC(=O)N(C)C2CCN(c3ccc(F)cc3)CC2)c1
",3.64032,0.7984782816320001,2.022825123559296
"CC(C)C(=O)N1CCC(c2nc(O)cc([C@H]3CCCN(C(=O)[C@H]4CC=CCC4)C3)n2)CC1
",3.6065,0.7047703105069999,3.6872146715851226
"Cc1cnn(Cc2ccc(Br)cc2F)c1
",3.14142,0.807419660681,2.1186210308918305
"O=C(N/N=C1/C[C@H]2C=CC[C@H]12)c1ccc(Cl)c(Cl)c1
",3.6752,0.638290673035,3.2479578603158448
"CCn1c(C)cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)c1C
",4.17734,0.84949348276,3.2544993948854732
"CC(C)c1cc(O)cc(C(C)C)c1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O
",-0.4247,0.569172360279,4.256056333886262
"CCCC(=O)N1CCC([NH+]2CCC3(CC[NH+](C)C3)CC2)CC1
",-0.639,0.743978591384,5.656747081443057
"CCC[NH2+][C@@H](C)c1ccn(Cc2csc3ccccc23)c1
",3.7855,0.6937078648370001,3.876532315563383
"O=C(CC[C@H]1CCCO1)NCc1ccc(Oc2cccc(F)c2)nc1
",3.5884,0.813098370059,2.6156354451360446
"CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N1CC
",3.3738,0.844252554463,2.91999842474306
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)[C@H]2SCCc3sccc32)C1
",1.898,0.883769270886,5.222837868684982
"COC(=O)c1sc(N[C@@H](C)C(C)(C)C)nc1Cl
",3.4296,0.84182933765,3.126741680731942
"CC(C)c1ocnc1C[NH+]1CCCC[C@H]1c1cn[nH]c1
",1.8312,0.900783472828,5.103027187867999
"CCOC(=O)CC[C@H](C)NC(=O)c1cc(F)c(Cl)nc1Cl
",2.9891,0.633566479963,2.8162214166262536
"C=CCNC(=[NH2+])SCc1nc2ccccc2c(=O)[nH]1
",0.047,0.429684478088,3.1927720204475944
"Cc1nccn1-c1ccc2nccnc2n1
",1.51892,0.6177826776650001,2.513118688114289
"N#CC1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C#N)[C@H]1c1ccccc1F
",2.13936,0.692290373674,3.2373018289322766
"C[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccc2F)CC1
",2.7481,0.861679884787,2.4775847043408152
"COc1cccc(NC(=O)C[NH+]2CCC[C@H](C(F)(F)F)C2)c1
",1.4909,0.892132390301,4.02976892803441
"Cc1ccc(Br)cc1[C@@H](O)Cc1ccncc1
",3.42862,0.920462020384,2.4665234989137605
"C[NH2+][C@H](C)c1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1
",1.7822,0.689571480016,4.014308609900539
"CC(C)n1cc(C(=O)N2CC[C@@]3(CCC[NH+](CCC4CCCCC4)C3)C2)cn1
",2.9454,0.8362982024500001,4.7487793614331775
"COCCOc1ccccc1NC(=O)N1CCC[C@@H]1c1cccc(C)c1
",4.38922,0.7496649102159999,2.4595067142291733
"Cc1ccc(N2C(=O)[C@@H](C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@H]3C2=O)cc1
",3.58582,0.302146563287,3.395414477456224
"C1CO[C@H](C[NH2+][C@H]2CCOC3(CCOCC3)C2)C1
",0.457,0.8141298925749999,4.986137670112857
"CSc1ccc2c(c1)CCN(C(=O)c1c(C)cc(C)[nH]c1=O)C2
",2.91214,0.855228383846,2.469825590281525
"CCCC[NH+](CC(N)=O)Cc1cnn2c1NCCC2
",-0.631,0.640832168949,4.6856981682900285
"Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
",5.2819400000000005,0.4206497518240001,1.9569811945419036
"CCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc21
",2.3678,0.8282197653210001,2.7370733511830387
"CCOC1CC[NH+]([C@H]2CC[C@@]([NH3+])(CO)C2)CC1
",-1.4043,0.602169414593,5.722414280683166
"CC1(C)CCC[C@H](C[NH+]2CCC[C@@H]2C2CCCC2)[C@@H]1O
",2.4111,0.815285163156,5.021055639451836
"CSc1cccc(NC(=O)CSc2nnc(C)n2N)c1
",1.75302,0.651149447639,2.2154256855013283
"Cc1nnnn1CC(=O)N1CCC[C@H](c2[nH+]ccn2Cc2ccncc2)C1
",0.44662,0.665879616091,3.841235069758353
"CCOc1cc2c(cc1OCC)C[NH+](CC(=O)NC1CCCC1)CC2
",1.4838,0.793320079024,3.6889754609421543
"COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(C)cc3C)c2)cc1
",4.36514,0.6054871780910001,1.8346136394699428
"C=CCC[C@H](C)OC(=O)Cc1c(C)nn(C)c1C
",2.4773400000000003,0.574768218307,2.9914598430651207
"CCOc1ccc(S(=O)(=O)NCC(C)C)c2ccccc12
",3.1728,0.878806159082,1.933908076665592
"Cc1oc2nc(SCC(=O)N3CCc4sccc4C3)nc(NC(=O)c3ccccc3)c2c1C
",4.83044,0.312219090011,2.730557320701763
"C/C(=N\Nc1nc(SCC(=O)Nc2ccccn2)n[nH]1)c1cccs1
",2.8281,0.331560064155,2.63775344903228
"CC(C)[C@H](CNC(=O)N1CCOC[C@H]1C)N1CC[NH+](C)CC1
",-0.7284,0.7516969953779999,4.421485699787247
"CCc1nn(C)cc1C[NH2+][C@H](c1ccco1)c1ccccc1OC
",2.4371,0.725222553002,3.702834871564897
"CCOC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1
",2.9367,0.762731170959,3.3367497150127723
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)CCCC1CCCCC1
",1.7239,0.776139918155,3.550325719508772
"COc1ccc(C(=O)N2CCC(C(=O)[O-])CC2)c(OC)c1
",0.3059,0.816039850172,2.2534558220236818
"C=CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccc1
",-1.5541,0.607785571293,4.094652035372812
"CC(C)COC(=O)N1CCC([NH2+]C[C@H]2CCS(=O)(=O)C2)CC1
",0.2415,0.8005108572409999,3.959785318396154
"CC(C)C[NH2+]C[C@H]1CC[NH+]([C@@H]2CCCC2(C)C)C1
",0.6893,0.7330000590260001,5.970786490907557
"Cc1ccc(S(=O)(=O)Nc2cc(C)c3c(c2C)-c2ccccc2S(=O)(=O)N3)cc1
",4.19386,0.6283360526039999,2.687871844598149
"O=C(NCCC1=CCCCC1)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
",3.2529,0.7090902511689999,3.2935219055445804
"Cc1nn(-c2ccccc2)cc1/C=N\O
",1.98882,0.461024096928,2.2431048540454217
"C[C@@H]1CCC[C@H](Oc2ccc(F)cc2C(=O)[O-])C1
",2.1467,0.8295369173970001,3.3056473171422165
"CCN(Cc1ccc(OC)cc1)C(=O)[C@H](C)Cc1ccccc1F
",4.0616,0.738327113557,2.404918423703865
"Cc1ccc(OCC(=O)N/N=C\c2cccc(Br)c2)c([N+](=O)[O-])c1
",3.19482,0.457342290095,2.129538888949835
"CCOC(=O)C[C@H]1CCCCN1C(=O)[C@H]1CC(Cc2ccccc2)=NO1
",2.7083,0.7300665620119999,3.20474445753704
"C[C@H](CO)SCC(=O)N(C)c1ccccc1
",1.7634,0.857230512942,2.7678099378760823
"CCc1noc(CS[C@H](C)C(=O)NCc2ccc(C)cc2)n1
",2.87852,0.843023382402,2.660913028602394
"Cc1cscc1CNc1cnc(C(N)=S)cn1
",2.09282,0.8313506745029999,2.9246310049174795
"NC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)cn1
",3.393,0.820386463203,2.154276818812736
"C=CCc1ccccc1O[C@H](C)c1ccc(C(=O)OC)o1
",3.9347,0.5758559753570001,2.8383065348978125
"Cc1c(C(=O)NCCC[NH+]2CCN(Cc3ccccc3)CC2)oc2c1[C@H]1N=NC=C1CC2
",2.44562,0.657429175956,4.420954829681907
"C[C@H](Cc1cccc2c1OC(C)(C)C2)C(=O)[O-]
",1.3286,0.799762486052,3.4113439002515538
"CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1
",2.6282,0.7089838964030001,2.794765450729269
"CCOC[C@H](O)[C@](C)(CC)[NH+]1CCCC1
",0.2312,0.682681903805,5.127905512768479
"C[NH2+][C@H](c1ccn(Cc2ccc(F)cc2Br)c1)C(C)C
",3.3283,0.846864426533,3.8446247404366702
"Cc1ccsc1-c1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1
",4.31062,0.837912696339,2.150456724390896
"C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O
",2.7457,0.8213683893989999,2.314144197205892
"COc1ncccc1C(=O)NCc1cccnc1Oc1ccccc1F
",3.3466,0.7220221397769999,2.123563027925199
"O=C(O[C@H]1CC[C@H]2CCCC[C@@H]2C1)c1cccc(C(=O)N2CCCC2)n1
",3.8333,0.748261992721,3.267203242638411
"Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(Cl)c3C)c2C)cc1Cl
",4.40116,0.598961148315,2.1857947292135336
"CN(CC[C@@H]1CCCC[NH+]1C)C1CCSCC1
",1.2711,0.820515924639,4.803615948658049
"COc1ccc(-n2c(CN3CCC(C#N)CC3)nc3ccccc32)cc1
",3.76968,0.700159746981,2.259247708087143
"Cn1ncnc1/N=C(\[O-])N1CCc2sc(Br)cc2C1
",1.0452,0.5820863664779999,3.7454412512168247
"O=C(C[C@@H]1C(=O)Nc2c(-c3ccc(F)cc3)cnn21)Nc1ccc(Cl)cc1Cl
",4.518,0.624667021703,3.0208625143162
"Cc1ccc(C#N)cc1NCc1nnc(-c2ccccc2)n1C
",3.2743,0.789539282711,2.153514598148659
"CC(C)(C)c1csc(NC(=O)c2csc(C#CCO)c2)n1
",3.0982,0.825431005456,2.8457680236151934
"CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCOCC1
",1.0031,0.467801048098,2.2355273338529766
"CN(Cc1ncnn1C)Cn1c(=O)oc2ccccc21
",0.8125,0.714739754839,2.596191099035161
"CCN(CC)C(=O)c1ccc(NC(=O)N(C)CCOC)cc1Cl
",2.9321,0.821641410332,2.124924388358449
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1
",1.70222,0.715657712768,2.8450846222190918
"Fc1ccc(C[NH2+][C@@H]2CCCc3cccnc32)c(F)c1
",2.5008,0.914963644375,3.650498972411592
"COc1ccc([C@@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)cc1O
",5.51592,0.450196357258,3.0980470748973605
"COc1ccc(OC)c([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(C)=O)CC2)c1
",2.07552,0.663992557549,3.051245784976232
"CCSc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1
",2.3198,0.6919389992120001,2.4004012361766414
"Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1
",2.38632,0.7873960186579999,2.516046872518599
"C[C@@H](C(=O)[O-])[C@@H](C)C(=O)c1cc(Cl)c2c(c1)OCCCO2
",1.7061,0.7974288468100001,3.658554831420527
"C[NH+](CCNc1ncnc2onc(-c3ccc(F)cc3)c12)C1CCCCC1
",2.6832,0.6953746735959999,3.802299334607429
"CC(=O)CCc1ccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
",3.0076,0.613289990967,2.0031831536403684
"N#Cc1cccc(OCCC[NH+]2CCCC2)c1
",1.00588,0.778645811709,3.6484911972251712
"Cc1nn2c(nnc3c(=O)n(C4CCCCC4)cnc32)c1-c1ccc(F)cc1
",3.45392,0.522445170899,2.608204125859244
"Cc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)o2)cc1C
",4.04064,0.392499463498,2.49662412800558
"C(=N/CCCn1ccnc1)\c1ccc2c(c1)OCO2
",2.121,0.610970932479,2.5405558261156087
"CC(C)Oc1ccc(CN2C(=O)c3ccncc3C2=O)cc1
",2.665,0.810741333303,2.015837252968396
"CC(C)OC1CCC([NH2+][C@@H]2CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])CC1
",3.6056,0.5806851725150001,4.167930644647226
"CNS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C#N)cc2)cc1
",2.03768,0.842120137145,1.8840093826352542
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)Nc1ccc(Br)cc1
",4.2987,0.698236299812,2.0081946768997163
"CCC[C@H]([NH2+]C)c1ccn(Cc2ccc(Cl)cc2)c1
",3.2242,0.824388232272,3.5930956041874653
"Cc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)C([O-])=NC1=S
",3.87646,0.467169158001,2.7723559008700587
"C[C@H]1CN(c2ccc(CNC(=O)N(C)Cc3cccs3)c[nH+]2)C[C@@H](C)O1
",2.5174,0.872349927695,4.042727734044317
"Cc1ccc(/C=C/C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
",3.2901199999999995,0.671737935435,2.8010893599619515
"CCc1[nH]c(C(=O)OCC(=O)N2CCOCC2)c(C)c1C(=O)OC
",0.68772,0.807297289014,2.3719754613326742
"COc1cccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccccc3C)cc2)c1
",5.03452,0.605087643863,2.5481502700260648
"CC[C@H]1CCCCN1C(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1
",4.7241,0.679331107059,3.3917150960789604
"CCOC(=O)c1ccc(NC(=O)c2cccnc2N2CCCC2)cc1
",3.1108,0.8367513565629999,1.8578666207920271
"CCOC(=O)C1CCN(Cc2cn3c(C)cccc3[nH+]2)CC1
",1.83692,0.8151817491760001,3.2881189615823616
"Cc1nn(CCO)c(C)c1CN(C)[C@H]1CC[NH+](C)[C@H](C)C1
",-0.01036,0.826333014448,4.606511300732424
"CCOC(=O)c1[nH]ncc1C[NH+]1CCC(N2CCCNC2=O)CC1
",-0.451,0.659614502428,3.8307699277358376
"CC(C)Cc1cn(C[C@H]2CCCN(C(=O)c3cc(C4CC4)n[nH]3)C2)nn1
",2.6295,0.8599558251100001,3.2881749720254314
"CC(C)C[C@@H](C)OCCC(=O)N[C@H]1CCC(=O)N(C)C1
",1.5647,0.778720454603,3.2180452250032783
"CCOC(=O)[C@@]1(C[C@H]2CC(c3ccccc3C)=NO2)CCCN(C(C)=O)C1
",3.06992,0.7362730586409999,3.4363118691826555
"CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cnccn2)C1
",3.7448,0.630177419476,2.8730677909827893
"NC(=O)Nc1ccc(OC2CCCC2)cc1
",2.4986,0.82059496146,1.7881320873884672
"CCNC(=O)CCCOc1cccc(C)c1
",2.29012,0.749740657484,1.6488592445791015
"NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1
",1.4369999999999998,0.844575739648,4.327457879942472
"CCC[C@H]1[C@@H](C)CCC[NH+]1Cc1c(C)n(C)n(-c2ccccc2)c1=O
",2.46792,0.888591254399,4.39275847691646
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCC[C@@H]1C1CCCC1
",2.6039,0.859739391709,3.4787098017333937
"CCNC(=O)CC[NH+]1CC[C@@H](c2ccccc2C)C1
",0.8934200000000001,0.823230839534,4.141962988520973
"COc1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
",3.56341,0.670726040035,2.000334443110553
"C[C@H](NC(=O)c1ccc([O-])nn1)c1cc(F)ccc1F
",1.3194,0.928329313148,3.171819985191915
"Cc1[nH]ncc1CCCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O
",0.47032,0.577359414253,2.325102807140889
"COc1ccc([C@H](C)N(C)C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1
",2.9651,0.900913700927,3.1602250854063065
"Cc1cccc(NC(=O)[C@H]2CCC[NH+](Cc3c(C)nc4sccn34)C2)n1
",1.84124,0.741540228431,4.283644149844732
"CCC[C@]1(C)NC(=O)N(C[C@@H](O)COc2c(Cl)cccc2Cl)C1=O
",2.8437,0.7136190479160001,3.2114106359687216
"O=C(N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1
",2.584,0.845408849246,2.76910663830113
"CC[NH2+][C@H](C)c1ccnc(Sc2ccccc2Cl)c1
",3.5305,0.89242452434,3.704972527264388
"COc1ccc(Cl)cc1C[NH2+]CCN(C)C
",0.9736,0.765853135964,3.1950512725511286
"Cc1coc2cc3oc(=O)c(CC(=O)NC4CC4)c(C)c3cc12
",2.9771400000000003,0.7473285302079999,2.4999842441276794
"CN(C1CC1)S(=O)(=O)CC(=O)[O-]
",-1.8397,0.5565908551,3.31264925371553
"Cc1nc(-c2cccc(CNC(=O)COC[C@H]3CCCO3)c2)n[nH]1
",1.59192,0.811784666241,2.8072303804038836
"CCNC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1
",2.5862,0.803605867642,2.331150262484323
"C[C@H]([NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1)c1cccnc1
",0.9906,0.857652340682,5.3076088131291845
"O=C(Nc1cc(F)ccc1F)C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",3.2899,0.790061731966,3.093433555250137
"COc1ccc(OCCC(CO)CO)cc1
",1.0649,0.7395430964399999,1.930631552271409
"CC(C)NC(=O)C[C@H](C)NC(=O)Nc1cnn(-c2ncccn2)c1
",1.087,0.74263505667,2.95226721819296
"Cc1[nH]c[nH+]c1[C@H]1C(c2ccccc2)=NCN1CCC1=CCCCC1
",3.83122,0.8035272545290001,4.1294376750793695
"COc1ccc([C@@H](C)[C@H](C)[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1
",2.4572,0.828456158606,3.850916862071609
"O=C(Cc1cccc(Cl)c1)NNC(=O)c1csc(N2CCOCC2)n1
",1.6368,0.7943533548080001,2.262678159253566
"CS[C@H]1CC[C@H](NC(=O)N(CC[NH+](C)C)Cc2ccc(F)cc2F)C1
",1.905,0.771828477166,4.137572973480791
"CC[C@@H](C)n1ccc(C[C@@H](C[NH3+])c2ccc(Br)cc2)n1
",3.1848,0.8519269912,3.7064831370911904
"CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1
",3.374,0.423307388859,2.690465271838393
"Cc1cccc(CNC(=O)C[C@@H](O)c2cc(Cl)cc(Cl)c2)n1
",3.43672,0.858937897041,2.7014423171351183
"CCCC[NH+](C)C[C@@H]([NH3+])CC
",-0.6783,0.538527279894,5.903029235405091
"COc1cccc(CC2(c3ccccc3F)C[NH2+]C2)c1
",1.8918,0.909056234888,2.8256947427598598
"C=CC[NH+](CC(=O)[O-])Cc1cccc2ccccc12
",0.1606,0.76662337308,4.028226373418234
"Cc1cc2c(cc1C)[C@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)CCO2
",3.0217400000000003,0.8109864818800001,4.306580180546817
"Cc1ccc(Cn2c(=O)c(N3CCC[C@@H](C(=O)NCc4ccc(C)o4)C3)nc3ccccc32)cc1
",4.1874400000000005,0.439205976784,2.8104370880118097
"CC(C)([C@H](O)c1cnc2ccccc2c1)[NH+]1CCCC1
",1.7255,0.89877025499,4.028456922990958
"O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCc1cccs1
",2.8411,0.7783601703249999,2.1500503864076013
"CCS(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCCC2)C1
",1.8871,0.8104933767120001,2.564692454063392
"COc1ccc(COCCNC(=O)N2C[C@@H]3CCC[C@H](C2)C3O)cc1
",2.0142,0.7756058325,3.8752233460887386
"CC(C)c1ocnc1CN1C(=O)CN(C)C1=O
",1.192,0.7496374725980001,3.0966515316733325
"Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(C)C)CC2=O)cc1Cl
",5.17462,0.600618021044,2.7061178991541404
"Cc1noc(C)c1CCC(=O)N1CCC2(CC1)NC(=O)C[C@@H]2C(=O)[O-]
",-0.52876,0.813423000524,4.189447344570544
"COc1ccc2oc(/C=C/C(=O)NCc3ccccc3)cc2c1
",3.771,0.708368643821,2.0431060186684373
"C=CCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1
",4.1641,0.552694790809,3.186519915864552
"Cc1cccc(OCC(=O)NCCc2csc(C)n2)c1
",2.49764,0.888034001258,1.9592874553104664
"Cc1ccc2oc(C(=O)N[C@H](C)C(=O)N3CCCCC3)c(C)c2c1
",3.18044,0.927452616376,2.5859021206039787
"C[NH2+][C@H](C)C[C@H](C)N(C)C[C@@H]1CCC[NH+]1C
",-1.0444,0.627828727694,6.193121969724143
"CN(C)c1ccc(/C=N/NC(=O)[C@H]2C=CN=N2)cc1
",1.5508,0.6624857383739999,3.525900732392593
"O=C(OCc1nncn1C1CC1)C1(c2ccc(Cl)cc2)CC1
",3.0414,0.7863731374420001,2.569136260412563
"COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)NC(C)C
",2.6904,0.80498156367,2.7846829282319234
"c1ccc(-c2cc([C@H]3CCC[NH2+]C3)n[nH]2)cc1
",1.5175,0.8115869121699999,3.9208773450676073
"CC(C)[C@H](CNC(=O)C(=O)Nc1nnc(C(C)(C)C)s1)N1CC[NH+](C)CC1
",-0.2548,0.616265557487,4.088154849406485
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)NCc1ncoc1C
",4.00384,0.724321453795,2.7889861812315893
"Cn1c(=O)c2[nH]c(CN3CCOC[C@@H]3CCO)nc2n(C)c1=O
",-1.4565,0.754327335565,3.2727450073547306
"C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3coc4ccccc34)CC2)C1
",2.4862,0.93047404642,3.815708153249848
"CCN(Cc1ccccc1I)C(=O)[C@@H]([NH3+])C(C)C
",1.9062,0.805509458641,3.424561766142043
"CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)CCc1ccc(OC(C)C)cc1
",2.922,0.8185356592149999,2.7767990604373125
"Cc1ccc(-c2coc3cc4oc(=O)ccc4cc23)cc1
",4.51462,0.459149619006,2.1638917919328002
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@@H](SCC(=O)OC(C)(C)C)N3N2)cc1
",3.1296,0.77014757955,3.970077237603708
"CC[C@H]1CCCCN1C(=O)CSCCOc1ccccc1F
",3.7288,0.6951233401829999,2.6006549995346866
"CC(C)c1cc(C(=O)N2CC3(CCCC3)c3ccccc32)n[nH]1
",4.0053,0.878790311123,3.1210246620750097
"CCC[NH+](C)C[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1
",1.3458,0.637916062183,3.922732862365916
"S=c1[nH]c2cnccc2n1CCC1CC1
",2.89399,0.7986777248029999,2.5674912583388
"CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccccc3OCC(N)=O)n2)cc1
",4.224,0.6116536459449999,2.090131588187893
"CCOC(=O)[C@H](NC(C)=O)C(=O)Nc1ccc(C(C)(C)C)cc1
",1.9904,0.645049731862,2.5727891238427514
"O=C(COc1ccc(Br)cc1)N1CCOC[C@@H]1C1CC1
",2.4653,0.844758109121,2.6539589472824563
"Cc1cc(F)ccc1CCNC(=O)c1ccc(CS(C)(=O)=O)cc1
",2.65122,0.868840189441,1.938966370423584
"CSc1ccc(C[NH+]2CCC[C@H](c3ccnn3CCO)C2)cc1
",1.5598,0.7963679284370001,4.374366906374424
"COC(=O)[C@@]1(F)CCN(S(=O)(=O)CCC2CC2)C1
",0.7033,0.7071965153309999,3.4297396507574285
"O=C(CCc1nc(C2CC2)no1)NNc1ccc(-c2ccccc2)nn1
",2.4799,0.629991278085,2.4388614732693292
"COC(=O)[C@@]1(F)CCN(c2c(C#N)cnc3c(C)cc(C)cc23)C1
",2.81472,0.788405427219,3.4236491616226647
"NS(=O)(=O)CCNC(=O)c1cc2c(s1)CCCC2
",0.6452,0.867449528637,2.3528612721457605
"NC(=O)c1c(F)cccc1O[C@@H](F)C(=O)[O-]
",-0.6511,0.7751349026909999,3.3496746231907673
"CNC(=O)C[NH+]1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
",0.6207,0.813325116981,4.011635958251482
"Cc1ccnc2c1nc([C@@H](C)Cl)n2Cc1ccccc1
",4.08782,0.653472201503,2.632747611250068
"O=S(=O)(c1cc(F)ccc1F)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
",3.8737,0.431875215137,2.21347051908233
"C[C@@H](Cn1cccn1)NC(=O)N(CC(=O)[O-])C(C)(C)C
",-0.1684,0.837232600735,3.55619738590441
"COC(=O)c1ccc([C@H]([NH3+])CC(=O)[O-])cc1
",-1.1038,0.689582565858,3.5352168414376366
"NCc1ccc(C(F)(F)F)nc1Sc1ncccn1
",2.5003,0.877180852561,2.6674190451210347
"CC(C)[C@@H](CO)NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
",-0.5482,0.670412871421,3.989716760138324
"COc1cccc(-c2cnc(CNc3ccccc3-n3cccn3)o2)c1
",4.148,0.546220764063,2.2837317871659586
"O=C(Cc1c(F)cccc1F)C1CCOCC1
",2.503,0.8100560875399999,2.2408733126097875
"O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1
",4.2783,0.506025584882,2.43098326839516
"CCn1nc(C)cc1CN1CCO[C@H](C(N)=[NH2+])C1
",-1.47148,0.535843607039,3.6158603430651213
"CC(C)[C@H](CNC(=O)N[C@H](C)Cn1cc[nH+]c1)N1CC[NH+](C)CC1
",-1.1552,0.618864857614,5.243289328894626
"Cc1ccc([C@H](C)OC(=O)C2C[C@@H](C)O[C@H](C)C2)cc1
",3.80282,0.7636615339730001,3.2260427763909947
"C[C@@H](OC(=O)C1CC1)C(=O)NCc1ccccc1Cl
",2.2979,0.844173761218,2.2771597067515685
"O=C(CSc1nc(CC2CCCC2)n[nH]1)Nc1cccc(F)c1
",3.4073,0.7784003933879999,2.4152823676925483
"Clc1ccccc1CN1CCC[C@H](c2n[nH]c3nccnc23)C1
",3.3859,0.7851769285269999,3.0288061923094816
"Cc1nc(-c2ccc(NC(=O)C(=O)N[C@H](C)C(C)C)cc2)cs1
",3.21772,0.8321717275399999,2.559324162574512
"Fc1ccc(C[NH2+]CCCn2ccnc2)cc1F
",1.315,0.781618487918,3.318616017707892
"CCN(CC)C(=O)n1cnc(S(=O)(=O)c2cnc3ccccn23)n1
",1.0685,0.7080113139859999,3.099275972761545
"CN1C(=O)c2cc(C(=O)NCc3ccccc3F)nn2C[C@@]1(C)C(=O)NC1CCCCC1
",2.2454,0.745663910634,3.0651417363922184
"O=c1[nH]c(-c2cccnc2)nc2c1CCN(Cc1cccc(F)c1F)CC2
",2.7109,0.7686539116619999,2.5295549559208617
"Clc1ccc(N2CC[C@@H](COCc3ccccc3)C2)nc1
",3.7781,0.8152515878290001,2.410612696314306
"C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)NCc1ccco1
",3.5151,0.640344155942,2.8209873799260983
"O=C(CCc1ccc(Cl)cc1)N1CCc2cc(F)ccc2C1
",3.9966,0.808225561479,1.8861826978460956
"O=C1CCCC2=C1C(c1ccccn1)C1=C(CCCC1=O)N2
",2.7826,0.859812388242,2.6938820110329105
"CC(C)c1cc(C(=O)NCC[NH+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)n(C)n1
",2.4921,0.644789165304,4.015948172107929
"CC1(C)O[C@@H]2[C@H](CSC#N)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1
",0.16838,0.809569124543,4.242563287528432
"CC1(C)NC(=O)N(CCOc2ccccc2C(N)=S)C1=O
",1.03,0.635442149805,2.286242810715571
"CNC(=O)Cc1nc(CN2CCc3ccc([N+](=O)[O-])cc3C2)cs1
",1.8981,0.66376869088,2.4595325777456747
"O=C(N[C@H](CO)c1ccco1)c1ccn(-c2ccccc2F)n1
",2.0678,0.758449094857,2.8276750117253613
"Cc1cc(C)n(Cc2cccc(CNC(=O)c3cc(-c4ccccc4)[nH]n3)c2)n1
",3.86834,0.51203567564,2.233737448993752
"CCn1c(SCC(=O)Nc2ccc(OC)cc2C)nc2ccccc21
",4.1040199999999984,0.6509480446670001,1.8879543781051356
"Cc1cc2cc(CNC(=O)C[C@@H]3C(=O)NCCN3Cc3cccs3)ccc2[nH]1
",2.54472,0.5981608109409999,2.9919071967786017
"O[C@@H](C[C@H]1CCOC1)c1ccccc1
",2.1466,0.797530139377,2.734233092227054
"CC(=O)N1CCCc2ccc(NC(=O)c3ccccc3Br)cc21
",4.0005,0.834695993372,1.9862817848081529
"CNC(=O)c1ccc(CN(C)C(=O)C(=O)Nc2cccc(F)c2C)cc1
",2.09082,0.8261403342039999,2.1239057624864124
"CS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
",0.3389,0.807738362458,2.077400074147945
"C[C@@]1(NC(=O)c2csc(COc3ccc(Cl)cc3)n2)CCS(=O)(=O)C1
",2.6825,0.829999221646,2.974621559843253
"c1ccc([C@H]2CCC[NH+]2C2CNC2)cc1
",0.3782,0.725785640614,4.525965695268903
"CCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2
",5.0205,0.477052966037,3.2390851379456818
"O[C@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccnc1
",0.9996,0.840366874602,4.147410096745168
"CCO[C@@H]1CCCN(C(=O)N[C@@H]2CCc3c(O)cccc32)C1
",2.59,0.899711040941,3.1195000395458514
"Cc1cc2cc(C)c3nnc(SCC(=O)N4CCc5ccccc5C4)n3c2cc1C
",4.48476,0.4419715937100001,2.5168904906988363
"CC(C)[C@H](NC(=O)c1cc(C#N)cs1)c1nc(C2CC2)no1
",3.00728,0.90546654751,3.26463575975807
"COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccco1
",1.0792,0.760113758901,3.033379968308316
"CC(=O)c1ccc(NC(=O)CS(=O)(=O)CC(C)C)cc1C
",2.20692,0.8190784185359999,2.2221054386139865
"CCOC(=O)c1ccc(S(=O)(=O)N[C@@](C)(C#N)C(C)C)o1
",1.67288,0.806388150793,3.101400397645235
"CC(C)N(C)C(=O)CNC(=O)Cc1cccc2ccccc12
",2.3653,0.921743414574,1.9671301667706158
"C[C@@H]1OCC[C@H]1c1nnc(CC[NH2+]C2CC2)o1
",0.2303,0.816792764884,4.8142237979516125
"O=c1[nH]c(-c2cnccn2)nc2c1CN(Cc1cccnc1)CC2
",1.1802,0.789196097215,2.6521361626032363
"CC[C@@H](C)NC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2)n1
",3.2522,0.7459254452099999,2.5621333862215945
"C[NH+](CC(C)(C)C(=O)[O-])[C@@H]1CCCC[C@@H]1C[NH3+]
",-1.9221,0.627315462793,5.711731185217736
"CCN(CCOc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1
",3.4774,0.687579377455,2.1386012361766418
"Cc1nc2ccccc2nc1NCc1ccc(NC(=O)c2ccco2)cc1
",4.39562,0.5292528186909999,2.0722737709908934
"Cc1n[nH]c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)n1
",3.0249200000000003,0.84173566138,2.9677301949821264
"Cc1ccc2c(c1)=C1N=[NH+]C(N/N=C/c3cccc(Br)c3)=N[C@@H]1[NH+]=2
",-1.56828,0.45112238596,4.695960490293992
"COc1ccc(C(=O)NNC(=O)NCCc2cccs2)cn1
",1.3384,0.732921398951,2.214743137406538
"Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([O-])[C@@H]([NH2+][C@@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1
",0.24612,0.6899803035780001,5.381421093216597
"CC(C)Cc1ccc(CNC[C@@H](C)C#N)cc1
",3.13438,0.803745242654,2.4893097509595865
"C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nn1cnc2ccccc21
",2.5783,0.762956659468,2.58013949481888
"O=[N+]([O-])c1cc(C(F)(F)F)cc2c1no[n+]2[O-]
",1.3882,0.436414888571,3.184549658763633
"O=C(CSCc1csc(NC(=O)c2ccccc2)n1)Nc1ccc(F)cc1
",4.4064,0.589064823062,1.9597395713054768
"O=C(Nc1ccccc1Br)c1cc(S(=O)(=O)NCc2ccc(F)cc2)ccc1F
",4.4581,0.522701190622,1.9873332975896003
"N#Cc1ccc(Cl)cc1N[C@@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",2.51808,0.897353624409,4.4175887807314815
"CN1CCC[C@@]2(CCN(C(=O)c3cccn3C)C2)C1=O
",1.1096,0.780558442146,3.5122628712960893
"CC(=O)NCCc1nc2ccccc2n1CC(=O)N1CCOCC1
",0.5737,0.886319288615,2.1224314661973764
"COCc1cc(C(=O)O[C@@H](c2ccccc2)c2nc(C)no2)ccc1F
",3.60992,0.6123314372249999,2.8225718535223137
"CCOc1cncc(C(=O)NCc2ccc(Br)cc2)c1
",3.1728,0.900066400014,1.8382623540958924
"CC(C)(C)n1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)cn1
",2.7655,0.372921478577,2.394947264156865
"CCOc1ccc([C@@H]2CCC[NH+]2CC(=O)NC(N)=O)cc1
",1.44328993201e-15,0.734375518237,4.131891302977517
"Cc1ccc(NC(=O)[C@H](C)Sc2nnnn2-c2ccc(Cl)cc2)cc1
",3.74342,0.6695247935549999,2.380940439273683
"CC(C)(C)OC(=O)N1CC(CC(=O)N[C@H]2CCN(CC(F)(F)F)C2)C1
",1.9962,0.8320876619069999,2.949696265137959
"Cc1cc(C(=O)N[C@H](C(=O)[O-])c2c(C)n[nH]c2C)c2ccc(C)c(C)c2n1
",1.721,0.736938217186,3.345860644980773
"O=C(NC[C@H](CCO)c1ccccc1)N1CCc2c(F)ccc(F)c2C1
",3.1987,0.847571020545,2.9197699824204424
"COC[C@H]([NH2+]Cc1nc(C)sc1C)C1CC1
",1.24834,0.8234474069959999,4.322953294519438
"CC(C)n1cnnc1[S@](=O)CC(=O)Nc1ccc(C(F)(F)F)cc1
",2.6241,0.886454153055,3.1870023837851167
"CN(C)c1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1
",3.5627,0.852351040268,2.3052966147883094
"CSCc1cc(F)ccc1CNC(=O)CCC1CC1
",3.4951,0.810041139125,2.2046492338002786
"COc1ccc([C@H]2CCCCCN2S(=O)(=O)N2CCCC2)cc1
",2.9529,0.840029058767,2.5218785082288573
"COc1cccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)c1OC
",0.8366,0.479874881975,3.1193969220440056
"O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1cccc(F)c1
",3.5742,0.8255503212720001,2.4900486221621243
"CCC[NH2+]CCN1CCN(C(=O)OCC)CC1
",-0.2661,0.677108894957,3.198303120302094
"CC(C)[C@@H](CO)NC(=O)NCc1ccccc1OC(C)(C)C
",2.68,0.753359646875,2.6716947462286718
"O=C(Cc1cccc2ccccc12)NOCc1ccc(C(F)(F)F)cc1
",4.6491,0.64384825614,2.072755476989649
"Cc1ccc(F)cc1C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
",4.1375199999999985,0.728292099112,2.549414405334176
"O=C(NCc1ccccc1)c1cc(N(CCO)C2CC2)cc[nH+]1
",1.3918,0.8203785893960001,3.134101311435373
"N#C[C@H]1CCCC[C@H]1OC(=O)CCCNC(=O)C1CC1
",1.91838,0.597904061031,3.093909510717564
"Nc1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2[n+]1CCCN1CCOCC1
",0.9627,0.314031437631,2.9433838896258138
"N#Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
",3.4107800000000004,0.923444871723,1.6933091744944484
"CC(C)CC(C)(C)CNC(=O)N(C)[C@H](C)c1ccncc1
",3.8563,0.837286088706,3.0258348781647144
"Cc1ccc(N(C)C[C@@H]2CCCC(C)(C)C2=O)c(C)c1
",4.13504,0.7932818989370001,3.0502778406697715
"COc1cc(CC(=O)N(C)[C@H](C)c2ccccc2)cc(OC)c1OC
",3.4745,0.7553674939239999,2.391251965958876
"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)Cn1cnnn1
",-0.9075,0.717389572992,3.0496749968910386
"Cc1ccc(NC(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)cc1Cl
",1.66172,0.874868865573,2.7648210434907305
"O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1O
",3.4629,0.659007483288,1.9967504107760536
"O=C(Nc1ccccc1)[C@H]1C[C@@H](c2ccccc2)CN(C(=O)C2CCCC2)C1
",4.4476,0.820127128503,2.7024964489461727
"Cc1ccc([C@H](N)C2([NH+](C)C)CCC(C)CC2)s1
",2.14972,0.866551269497,4.328048795184428
"CC[NH+](Cc1ccccc1C)Cc1cc(Cl)ccc1N
",2.83562,0.8091906187000001,3.5763488113657416
"O=C(NCc1ccccc1)c1cc(C2CC2)n[nH]1
",2.2171,0.8642071732459999,2.096330810607298
"CC(C)(C(=O)c1cc(F)cc(F)c1)[NH+]1CCCCC1
",1.9949,0.836220998146,3.6968921387907887
"Cc1cccc2c(CC(=O)Nc3ncccc3OCCCC#N)c[nH]c12
",3.7351,0.618224038663,2.4621088740790444
"CCc1nc(C[NH2+][C@H]2CCCN(c3ccc(C#N)cc3F)C2)cs1
",2.44868,0.905165216217,3.8134977478190764
"Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccccc2F)c2nnnn2Cc2ccco2)CC1
",4.3269199999999985,0.403756364563,2.932016712471324
"C[NH+](C)[C@@H](CNC(=O)C(C)(C)c1cccc(C#N)c1)c1ccc(F)cc1
",1.97698,0.837850187035,3.591389981834808
"O=C1CNC(=O)N1CCCn1nnc(-c2ccc(Br)cc2)n1
",1.0445,0.81072419293,2.4890486319120324
"C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3[nH]c(-c4ccco4)nc3c2)C1=O
",3.3677,0.397598131614,2.9265606465957106
"CCCNC(=O)c1cccc(C(=O)N[C@@H](c2nnc3n2CCC3)C(C)C)c1
",2.4912,0.783879349005,2.767671340449688
"CN1CC[NH+](C)C[C@H]1[C@H](O)c1occc1Br
",-0.0958,0.8238645237919999,5.320600771033202
"COc1cccc(CN(C)C(=O)c2cnn(-c3ccccc3C)c2C2CC2)c1OC
",4.3475199999999985,0.561905337807,2.3387059008700586
"CCC(=O)NCCc1nc2ccccc2n1CC(=O)N1CCCCCC1
",2.5076,0.863590726173,2.100188874079046
"C[C@H](OC(=O)c1ccc(-n2cnc3ccccc32)nc1)c1cccnc1
",3.7335,0.512496836655,2.7531615077514395
"COc1c(C)c[nH+]c(C[S@](=O)c2nc3cc(OCc4ccccc4)ccc3[nH]2)c1C
",3.88924,0.474116465931,3.6461212897040607
"C[C@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)Nc1cnn(-c2ncccn2)c1
",3.2113,0.7605080585349999,3.282403320443944
"COc1cccc([C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1
",4.1688,0.576837025079,2.8551913625693697
"COc1cccc(-n2c(=O)c3ccccc3n(CC(=O)N3CCOCC3)c2=O)c1
",1.0198,0.667970014057,2.153251575830769
"O=C(NCc1ccccc1[N+](=O)[O-])c1ccc(Br)nc1
",2.6823,0.526226130123,2.0538460151716578
"O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1cc(Cl)ccc1Cl
",4.8241,0.5262479812049999,3.7436144709065786
"CC[C@H]1COCCN1C(=O)c1ccc(-c2cscn2)cc1
",3.0611,0.8646257555419999,2.805555014176244
"COc1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(C)C)cc1
",2.8654,0.840602761688,3.0637117334436628
"NC(=O)CCn1nc(-c2ccc(F)cc2)c2ccccc2c1=O
",2.0780000000000003,0.804441300068,1.9745508972341896
"CC[C@@H](C)[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]
",-2.1024,0.566978557258,4.524309584673711
"COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc2c(c1)OCO2
",3.2174,0.6764093220499999,2.286493314827487
"Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccc3)CC1)=[NH+][C@@H]2c1ccccc1
",0.78292,0.6754788470759999,3.534499481279928
"COc1ccc(F)c(NC(=O)CSc2nnnn2C2CC2)c1
",1.8865,0.82269295395,2.142540726913806
"O=[N+]([O-])C12CC3CC(CC(C3)C1)C2
",2.2319,0.460744301043,4.218274309027096
"O=C1NCCCc2[nH]c(C[C@@H]3CC[NH+](Cc4ccccc4)C3)nc21
",0.7332,0.7893787283399999,4.4128854188672975
"CC[C@H](C)N(C)C(=O)N[C@H](C)c1cccc(C#N)c1
",3.05918,0.892545052569,2.9506557487019687
"COc1ccc(OC)c([C@H](C)NC(=O)N[C@H]2CCC[C@@]2(C)CO)c1
",2.6151,0.743695693127,3.4372200647098543
"COC[C@H]([NH2+][C@H]1CCc2cc(N)ccc21)C(C)C
",1.4905,0.784431863585,4.275675624834524
"CCOC(=O)c1c(NC(=O)c2ccc(N)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C
",5.28184,0.322415800056,2.206742161976356
"Cc1cccc(CN(Cc2ccccn2)C(=O)c2cc(C#N)cs2)c1
",4.1658,0.668954469348,2.401982005407412
"COc1cccc(C(=O)N2[C@@H](C(=O)NCC3CC3)COC23CCC(C)CC3)c1
",2.9688,0.8366317854369999,3.4516333554400376
"NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(-n3cccc3)cc2)cc1
",1.7561,0.383749090629,2.1956252661816507
"CC[NH+]1CCN(c2ccccc2C[NH2+][C@@H]2CCCN(c3cnn(C)c3)C2)CC1
",-0.1227,0.75268385294,4.6215415724300515
"Cn1cccc1/C=C1/C(=O)N(c2ccccc2)N=C1N
",1.7275,0.847729384517,2.5628437306141105
"COc1ccc(NC(=O)CSCC(C)C)cc1
",3.0229,0.837401325526,1.737616500007496
"Cc1csc(SCc2c(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)oc3ccccc23)n1
",3.74912,0.5503983760719999,3.1801633906550495
"CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O
",1.947,0.778710553717,2.633863448873873
"C[C@H]([NH3+])[C@@H](C)c1cc(F)cc(F)c1
",1.6987,0.733508584439,3.703877776905735
"COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3n2)cc1
",4.69002,0.4280409648040001,2.4064307138738967
"Cc1c(C(=O)NNC(=O)N[C@H](C)CCc2ccc(O)cc2)oc2ccccc12
",3.41212,0.498251536773,2.7015859807232108
"COc1ccccc1NC(=O)C[NH2+][C@H](c1ccc(Cl)cc1)C(C)C
",3.2478,0.7944358890109999,3.1718982170448538
"COc1ccc(-c2nc(Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3C)c(C)o2)cc1
",5.04574,0.287475994133,2.6585873718578683
"Cc1ccc(CNC(=O)C2CCN(C(=O)c3cnoc3C)CC2)cc1
",2.46004,0.926264061876,2.1192163499361225
"C[NH2+][C@H](C)c1ccnc(N2CC[NH+](C)[C@@H](C)C2)c1
",-0.941,0.7622241396699999,5.459110183215247
"O=C(NCc1ccc(F)c(Cl)c1)[C@@H]1CSCN1C(=O)c1c[nH]c2ccccc12
",3.7919,0.6579073157249999,2.8204888848127907
"CCCC[NH+](C[C@@H]1CCC(C)(C)[C@@H]1[NH3+])[C@@H](C)CC
",1.5166,0.6987648490180001,5.648338316611017
"CCCCOC/C([O-])=N/c1nc(C)nn1-c1ccc(C#N)cc1
",1.6544,0.443217718455,3.1384394179442485
"CC(C)C(=O)N(C)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2
",1.9382,0.911134457387,3.9167029622363874
"C[C@H]1C[C@H](C)CCN1C(=O)C[C@H](O)c1ccc(Cl)cc1
",3.4105,0.909430079156,3.11719690226512
"O=C(c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)N(Cc1ccco1)Cc1ccco1
",4.6439,0.5063835964469999,2.462660501701148
"CC(=O)N[C@H](C(=O)NC[C@H](C)c1cccc(C)c1)C1CCCC1
",2.90962,0.840423623335,2.9166249718164434
"Cc1ccc(NCC(=O)NNC(=O)c2cccnc2SC(F)F)c(C)c1
",2.8862400000000004,0.526002216839,2.3647987202328924
"Cc1nnc(COc2ccc(C#N)cc2Cl)o1
",2.4821,0.8348506366130001,2.26650023568671
"C[C@@H](Sc1nc(-c2ccco2)cc(C(F)(F)F)n1)C(=O)N1CCCC[C@H]1C
",4.637,0.5293425828930001,3.3320261606806323
"COc1ccc(Nc2cc(C)ccc2N)cc1C
",3.63784,0.786639868179,1.789436349068838
"Nn1c(SCc2ccc(Cl)s2)nnc1-c1cccs1
",3.7276,0.568728217555,2.516285307160881
"O=C1NCCN(Cc2cccc(F)c2)[C@@H]1CC(=O)N1CCN(C(=O)c2cccs2)CC1
",1.5623,0.766860255411,2.8453986500619464
"CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3CCC[NH+]23)cc1
",2.3163,0.658350325065,4.478342486037858
"C[C@H](NC(=O)COc1ccc(C2SCCS2)cc1)c1ccco1
",4.0144,0.8232613496529999,2.8565656911951454
"CC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CC[S@]1=O
",0.5511,0.8243638615729999,3.3455723846682752
"C=CCN(C(=O)C[NH+](C)C1CCS(=O)(=O)CC1)c1ccccc1
",0.2975,0.777415703689,3.9375010169701152
"O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)CCCN2CCCC2=O)C1
",3.5293,0.658822759757,2.788316710389303
"COc1ccc([C@H](CNC(=O)c2ccc(-c3nnn[n-]3)cc2)[NH+](C)C)cc1
",0.12,0.633039107085,4.1066560057843535
"Cc1cc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccsc3c2=O)ccc1F
",4.90372,0.324532907992,2.3742909715069067
"C[C@H]([NH2+]Cc1ccccc1OC1CCC1)c1occc1Br
",3.798,0.8338485912279999,3.7282866913515282
"CC[C@H]1COCCN1C(=O)c1csc(C#CCO)c1
",1.3429,0.84041328584,3.3664391939310563
"CN(CCOCC1CC1)C(=O)c1ccc(Cl)c(N)c1
",2.4208,0.643906359939,2.1999045648262943
"C[C@@H]1C[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",2.7209,0.711813601915,2.8746974866093424
"CC[C@H](C)NC(=O)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
",2.6568,0.493752519237,2.7253855252590267
"COc1ccccc1C(=O)NNc1ncnc(Sc2cccc3cccnc23)c1N
",3.5237,0.31434338475400003,2.476126022128112
"C[C@H](NC(=O)c1cccs1)C(=O)NC[C@@H]1CCC[NH+]1CC1CCCCC1
",1.6102,0.68090673385,4.294289169763916
"COc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1C
",4.96172,0.65896911395,1.9119140747465249
"O=C(CSc1nc2ccccc2[nH]1)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21
",3.7223,0.342476129441,2.3083614150636933
"O=C([O-])[C@@H](F)Sc1ccccc1O
",0.5298,0.738799164606,3.545277765983129
"CCC[C@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)C(=O)OC
",1.6006,0.678160838601,2.7678914644926085
"CCC1CCC([C@H]([NH3+])[C@](C)(CC)[NH+](CC)CC)CC1
",1.9067,0.712552563295,4.860816834674819
"CCn1nc(C)c(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1C
",4.13424,0.7267244559649999,2.6126602586944294
"CCOc1c(-c2ccccc2)c(=O)n2c3ccccc3n(CC)c2c1C#N
",4.21148,0.527736815431,2.5690278599399203
"O=C1CCN=C(c2ccccc2Cl)c2cc(Cl)ccc21
",4.4172,0.733865729968,2.2560226779825303
"O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(F)cc1
",3.0341,0.630337760277,2.028482005407412
"Cc1nc(CNC(=O)N2CCN(C[C@H]3CCCC[NH+]3C)CC2)no1
",-0.72758,0.791336779503,4.197674273735638
"CC[NH+](C)CC(=O)NCc1ccccc1Cn1cccn1
",0.0822,0.7783500760400001,3.5169851528899896
"Cc1cc(N)cc(S(=O)(=O)Nc2cc(C)ccc2F)c1
",2.82554,0.849182626032,2.0626055389811806
"Cc1cccc2[nH]c([C@H]3CCCN(C(=O)c4cccc5cccnc45)C3)nc12
",4.43932,0.542938769392,2.7725667131429965
"C[NH+](C)C(C)(C)C#CC#Cc1ccc(Cl)cc1
",1.618,0.724931603709,3.617107384516141
"CCC(=O)c1ccn(CCC(F)(F)F)c1
",3.0332,0.70530337207,2.66874504188084
"CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CSc2cccs2)C1
",0.206,0.7450515325939999,3.76152713946437
"CS[C@@H](CO)[C@H](C)NC(=O)c1ccncc1F
",1.0629,0.8400220910349999,3.493945175331996
"C[C@H]1CCN(Cc2ccc(C#N)o2)[C@H](c2ccco2)C1
",3.71748,0.828540474835,3.5562160472844457
"O=C(COc1ccc2ccccc2c1)NNC(=S)Nc1ccc(F)cc1F
",3.5146,0.461602942034,2.0355481396601984
"O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)N[C@@H](CO)Cc1ccccc1
",2.4427,0.7020904156479999,2.5680752309666364
"C[NH2+]CC1CC(O[C@H]2CCOC3(CCCC3)C2)C1
",1.4666,0.832463351782,4.706049082623532
"CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccnc1
",1.08,0.873265481993,2.172802420953684
"C[C@H]1Oc2ccccc2C=C1/C=c1\sc2nc(-c3ccccc3)nn2c1=O
",3.1819,0.533680954226,3.0364843394759777
"C[C@@H]1CCCCN1C(=O)c1ccn(COc2ccc(F)cc2)n1
",3.0733,0.8600488827949999,2.6160344522848025
"COC(=O)C1(NC(=O)Cc2coc(-c3ccccc3)n2)CCCC1
",2.4861,0.852070368512,2.404535814023463
"CC[C@@H](C)CN(C)C(=O)N1CCC(CC(=O)[O-])CC1
",0.9363,0.7567899826450001,3.334988213538898
"O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1c(O)cccc1O
",3.0077,0.678340639701,2.298440128003421
"CC[C@H]1CCCC[NH+]1C[C@](C)([NH3+])CC
",0.2444,0.667579772597,5.938217496761624
"C[C@@H]([NH3+])C1CCN(c2nc[nH+]c3c2CCCC3)CC1
",0.6213,0.8649838592910001,4.576188937520799
"Cc1ccccc1CC(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F
",4.29632,0.635288613308,2.0104996141335403
"CC[C@@H](NC(=O)CSc1nnc(C2CC2)s1)c1ccc(Cl)cc1
",4.4285,0.703773828247,2.7316447373843165
"CC(C)[C@@H]([NH2+]C[C@H](C)CO)c1cccc(C(F)(F)F)c1
",2.5943,0.827753053512,4.008416342564962
"CCSc1cccc(C(=O)N(Cc2ccco2)c2nc3ccc(S(C)(=O)=O)cc3s2)c1
",5.2518,0.329392765287,2.52155492737862
"COc1cc(Cl)ccc1C(=O)NNC(=O)c1ccc(C=O)cc1
",2.2359,0.665611295064,1.9112284748969104
"Cc1ccc(-c2nnc(C3CC[NH+](Cc4ccc(Cl)cc4)CC3)o2)s1
",3.72242,0.734943538976,3.5174109832788534
"CCOC(=O)C[C@@H](C)Sc1ccncc1
",2.5154,0.569132413558,2.696788936976024
"CCC(C)(C)[NH+]1CCC(=O)C1
",0.0327,0.615211312823,5.224025953635687
"O=C(NO[C@@H]1CCCCO1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1
",3.3226,0.469554929434,3.1806544333846336
"O=S(=O)(N[C@@H]1CCc2ccccc21)c1c[nH]c2ncccc12
",2.5287,0.778768595122,2.7808362838753453
"CC[C@@H](NS(=O)(=O)c1cccnc1)c1cc(F)ccc1F
",2.7894,0.917707079793,2.6404567709271234
"C=CC[NH2+][C@@]1(C(=O)[O-])CSCCC1(C)C
",-0.6124,0.681709530591,5.346584266646352
"Cc1c[nH]c(=O)n1-c1ccc(C[NH3+])cc1
",0.21592,0.739370584818,2.9891748770456754
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C)nn3C(C)C)C2)cc1
",2.82042,0.770411308435,2.746647030902121
"O=C(NC1CCN(c2cnccn2)CC1)c1ccccc1[C@H]1CC[NH2+]C1
",0.9261,0.8710917802949999,3.554400692251152
"COC(=O)c1cccc2c1N[C@H](c1c(O)ccc3ccccc13)[C@H]1CC=C[C@H]21
",5.1585,0.46397464165,3.422235908723604
"CSc1ccc(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1NC(C)=O
",3.21172,0.512920400081,2.32698871487446
"CCn1cc(/C=C2/C(=O)N(c3ccc(OC)cc3OC)C(=S)N=C2[O-])c2ccccc21
",3.1523,0.449067816946,2.885982748695234
"C[C@H]1CCCN(C(=O)C(=O)Nc2ccc(F)cc2)C1
",2.0227,0.7927460356649999,2.324629808348085
"C[NH+]1CCC(OCCO)CC1
",-1.3276,0.566718125948,4.503171055900207
"O=C(Cc1cccnc1)N[C@H]1CCCC[C@H]1OC1CCCC1
",3.0107,0.899749572647,3.0040869879820296
"Cc1ccc(NC(=O)NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1
",4.45874,0.54022733504,2.4826173723254317
"Cc1nnc(-c2cc3ccccc3n2CC(N)=O)o1
",1.48502,0.776081593394,2.357623302498876
"O=C(CSc1nnc(-c2ccncc2)o1)N1CCSc2ccccc21
",3.3626,0.639737480235,2.4682524835778885
"COC(=O)N1CCN(CCNC(=O)COc2cccc(C)c2)CC1
",0.87402,0.84826269387,1.9435088220895655
"Cc1ccc2c(c1)N(C(=O)C[C@H]1CCCO1)C[C@@H](C)O2
",2.67802,0.8292843132340001,3.1205913788494315
"Cc1c(C(=O)Nc2cnn(-c3ccccc3F)c2)cnn1C
",2.30562,0.808108782886,2.2246908509832832
"Cc1cc2c(cc1S(=O)(=O)N1CCCC[C@@H]1c1cccnc1)OCC(=O)N2
",2.63682,0.871679375624,2.9952108509391984
"CCCCn1cc(C(N)=O)c2cc(C(=O)[O-])cnc21
",0.2988,0.8542263949079999,2.8499362216310264
"COC1CCN(C(=O)C[C@H]2C(=O)NCC[NH+]2Cc2cccc(C(F)(F)F)c2)CC1
",0.6162,0.756443638873,4.159873838312553
"Cc1ccc(OCC(=O)NNC(=O)[C@H]2CCC[NH+]2Cc2ccccc2)cc1C
",1.07714,0.663678862226,3.7859050511975787
"S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1
",4.3381,0.813651443021,1.7809841855891229
"CCN(c1nc(C(C)C)c(C[NH2+]C)s1)c1ccccc1C
",3.42612,0.8684329645100001,3.4217441509361493
"CCN(Cc1ccc(Cl)s1)C(=O)CCc1cccnc1
",3.7778,0.7892072504109999,2.1865441354724098
"Cn1ncc2c(NCCc3ccncc3)nc(-c3ccncc3)nc21
",2.4749,0.60443479535,2.3875256644510703
"C[C@H](Nc1ccc(NC(=O)[C@H]2CCO[C@@H]2C)cc1Cl)c1ccccc1
",4.8766,0.765989761673,3.1408198915581536
"CC(C)Oc1cccnc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
",3.2361,0.742951433776,2.7087946984387887
"C=C[C@H]1C[C@]1(C(=O)OCC)C(=O)OC(C)(C)C
",2.0835,0.4305082784800001,3.536975382081766
"C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)C[C@@H](C)O1
",0.3923,0.606606358764,3.101004224133078
"Cc1cc(C)cc(O[C@H]2CC[C@]([NH2+]C3CC3)(C(N)=O)C2)c1
",1.18464,0.8650878410349999,4.235640954553293
"O=C(NCc1nnc2n1CCC2)N1CC[C@@H]1c1ccc(Cl)cc1
",2.5343,0.938110849381,2.83330208614348
"O=C([O-])[C@@H]1Sc2c(sc(=O)n2Cc2ccccc2)[C@@H]2c3ccccc3OC(=O)[C@@H]21
",1.8494,0.474143394167,3.843676438707487
"COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC[C@H]1c1cccc(C)c1
",3.01552,0.8521681889830001,3.83412118583182
"COC(=O)/C=C1\S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O
",3.3744,0.553132619399,2.555168721335868
"COc1cc(C)ccc1NC(=O)C(=O)NCc1cccc(C#N)c1
",2.1302,0.8464321700730001,1.9651953757466192
"O=C(NCc1cccnc1)c1n[nH]nc1Nc1ccc(Cl)cc1
",2.5267,0.667532781869,2.2530963745811814
"CC(C)[C@@H]([NH2+]Cc1cccc(NC(=O)C2CCC2)c1)c1ccc2c(c1)CCO2
",3.8208,0.744595413332,3.426933115582022
"O=C(COc1ccc(F)c(Cl)c1)O[C@@H]1CCC[C@H]1n1cccn1
",3.3914,0.768671895475,3.2038440277604985
"CC[C@@H](C)c1ccc(Cn2c(C=O)nc3ccccc32)cc1
",4.4106,0.624891591527,2.539619834699522
"O=C(Nc1ccc(Br)cc1)c1ccc(=O)n(Cc2ccccc2F)c1
",4.0505,0.691259698688,1.918768895981625
"CC(C)(C)Nc1ncnc(NC(c2ccccc2)c2ccccc2)c1N
",4.4707,0.607160186147,2.2813926911268627
"OC[C@@H]([NH2+][C@@H]1CCc2ccccc21)c1ccc(Cl)cc1
",2.6243,0.888704973552,3.748161935878609
"C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)Nc3ccccc3F)c1)C2=O
",3.0657,0.532898515279,3.5088536739258758
"CC[C@H]1CC[C@H](C#N)[C@H](Sc2nnc3n2CCCCC3)C1
",3.815080000000001,0.825471968589,3.7821521582355775
"CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cn(C)nc3C)nc21
",1.96951,0.570512553695,2.7061783854979087
"O=C(Nc1cnn(-c2ncccn2)c1)Nc1ccc(Cl)cc1Cl
",3.6131,0.737198210166,2.271410402344463
"Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc21
",1.1227,0.573151105181,2.4857529888650483
"C[C@@H]1CCC[C@@](O)(CNc2ncc(Cl)cc2F)C1
",3.2272,0.874141434243,3.361289470988371
"CCn1c(CCC[NH3+])nc2ccccc21
",1.2307,0.809180633539,2.6708511867824503
"CCCN(C(=O)N(CC)CC)C1C[NH2+]C1
",0.1058,0.711420431793,3.659385426496225
"Cc1ccc(OCC(=O)N2CCCCCC2)cc1
",2.77642,0.8168585977680001,1.566345307648719
"Cc1ncccc1CN(C)[C@@H](C)CC#N
",2.124,0.755041139593,2.949549510548792
"CCCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)c1
",3.81782,0.5839599694150001,2.788182533521804
"CC(C)CC[C@@H](C)NC(=O)c1c(F)cc(Br)cc1F
",4.2818,0.820446769098,2.6528363221361837
"C[C@@H]1CC[C@@](O)(C2(C[NH3+])CCC(C)(C)CC2)C1
",2.366,0.765217083697,4.489486646903902
"NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1nc2ccccc2s1
",1.7858,0.8843465453899999,2.8042451528899903
"CCCC(=O)N[C@@H]1CCC[NH+](Cc2cccc3c2OC(C)(C)C3)C1
",1.8637,0.870448314587,4.278455898760229
"O=C(Nc1ccc(Sc2nncs2)cc1)c1scnc1C1CC1
",4.2755,0.705520255959,2.7709363286569566
"Cc1cc(F)ccc1CCNC(=O)NCCC1CC[NH+](C)CC1
",1.29062,0.734371566964,3.275820956405785
"Cc1cnc2c(c1)nc(CCCl)n2-c1ccc(F)c(C)c1
",3.95774,0.662247737996,2.4492772579810627
"Cc1cc(CCC(=O)N2CCCC2)nc([C@@H]2CCC[NH2+]2)n1
",0.73832,0.904096015919,3.8738107518811615
"C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1c1ccc(F)cc1
",3.4024,0.901797001784,2.7623393933651723
"COc1ccc(C2(C(=O)N3CCCN(CC(F)(F)F)CC3)CCCC2)cc1
",3.6036,0.775178224947,2.3826320347125165
"CC1(C)CC(=O)c2sc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)nc2C1
",4.0823,0.7580280375130001,3.055347030902123
"CC(C)OC(=O)[C@H](C)CNC(=O)N1C[C@H](c2ccc(F)cc2)O[C@H](C)C1
",2.8848,0.807457313515,3.3852427818982616
"CC[C@H](CCO)C[NH2+][C@H]1CCc2ccccc2C1
",1.5159,0.7941024262630001,4.0798670449528665
"C=CCC(=O)N1CCC[C@H](CCc2ccc(OC)cc2)C1
",3.4425,0.7343359242820001,2.5655328451976818
"COc1ccc(-c2cncc3ccc(C(=O)N4CCN(c5ccccn5)CC4)nc23)cc1
",3.6628,0.483644822691,2.3377992219376718
"Cc1ccc(Cl)cc1NC(=O)N1CCC[C@H](CNC(=O)C(C)C)C1
",3.66452,0.845738243873,2.5152974133709165
"CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2cccc3c2CCCC3)c1
",4.2071,0.772461168862,2.4862706667926435
"CCC(CC)(CS)C[NH+]1CCCCC1
",1.7914,0.6506275798219999,4.680965792792729
"Cc1c(C(=O)N(C)C2CCCCC2)sc2ccccc12
",4.61442,0.754364221234,2.1167279411404247
"COc1coc(COC(=O)c2cnn3cc(Br)cnc23)cc1=O
",1.8106,0.641681764853,2.7532074652815246
"C[NH+]1[C@H]2CC[C@@H]1CN(CCOc1cccc(Br)c1)CC2
",1.5793,0.904466657857,4.935354549865868
"COc1ccc(CNC(=O)NCc2ccc(F)cc2CSC)cc1F
",3.8358,0.758404081479,2.19860398342939
"Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1C
",4.77834,0.569133598474,2.2603801831834094
"Cc1n[nH]c2ncc(NC(=O)N3CCC[C@@H](C)C3)cc12
",2.53012,0.836758183146,2.9259799999140363
"N#CCOc1ccc(/C=C\C(=O)N2CCC[C@@H]2CCc2ccccc2)cc1
",4.22598,0.666818739426,2.6681696364574776
"CC(=O)N(C)c1cccc(NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
",3.9119,0.832919714728,3.1055573626210613
"NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCCO2)c(F)c1
",1.3708,0.885563401624,2.5501464260995377
"COc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)c3nc4ccccc4s3)nc12
",5.3938,0.387039478683,3.02935482249044
"O=C(NCc1ccco1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1
",3.6136,0.502872336093,3.232300869437328
"COC(=O)[C@@H]1[NH+]=C(C)N[C@@H]1C
",-1.9813,0.460555060072,5.034985203574854
"C[NH2+][C@H](C)c1ccccc1Oc1ccccc1C(C)C
",3.8565,0.8490222651520001,3.1132295805965096
"C[C@@H](N[C@@H](Cc1ccccc1)C(=O)N(C)C)c1ccccc1N(C)C
",3.1027,0.8312110147600001,2.8944030738152384
"CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C)c(C)c3)=C2)c1C
",2.33016,0.851352880626,2.8957178685493035
"COc1ccc([C@H](N)c2[nH+]ccn2C)cc1OC
",0.9045,0.8873918058140001,3.7385649584497362
"C[C@@H]1S/C(=N\C(N)=[NH2+])NC1=O
",-2.3323,0.29997453559500004,4.966477943025606
"C[C@H]1C[C@H]1C(=O)NCCC(=O)NCc1ncc(-c2ccccc2)[nH]1
",1.8552,0.730333287136,2.921950242651633
"O=C(Nc1cccc(CSc2ccccn2)c1)N1CCC[C@@H](O)C1
",3.3625,0.8197956868330001,2.6102589518324546
"CC(C)S(=O)(=O)N[C@](C)(C(=O)[O-])C(F)(F)F
",-0.6149,0.7623628604070001,3.923598914688743
"Cc1cccnc1NC(=O)c1ccccc1O
",2.34792,0.8297393262739999,1.7514694664559407
"COC(=O)C1(N(C)C(=O)[C@@H](C)c2cccnc2)CCCCC1
",2.5194,0.800858162423,3.1981833007416767
"CSC[C@@H](C)[NH+](C)Cc1cccn1C
",0.7913,0.773328902932,4.749220136761468
"Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1F
",4.5716199999999985,0.550136959008,2.879469307697317
"C=CCn1c([S-])nnc1CSC1=NN[C@@H](c2ccccc2)N1C
",2.1079,0.664186386644,4.01035473200508
"O=C(N[C@H]1CCOc2ccccc21)[C@@H]1CC(=O)N(C2CC2)C1
",1.6373,0.930773655475,2.97988905053486
"O=C(c1cccc(Cl)c1)N1CCC[C@H](O)C1
",1.9369,0.818466072472,2.2151777001138453
"CCCN1C(=O)[C@H](C(=O)Nc2nc3ccc(C)cc3s2)[C@H](O)c2ccccc21
",3.64962,0.6433564236370001,3.191622563368953
"COc1ccccc1/C=C/C(=O)N1CCC[C@H](c2ccccc2)C1
",4.1146,0.763049427412,2.401484666118169
"Cc1nn(C)c(Cl)c1/C=C/C(=O)N(CCC(F)(F)F)C1CCCC1
",4.11872,0.71000551582,2.7685961175994844
"CN(C)C(=O)Cc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1
",1.6659,0.752457573997,1.9812028849149463
"CCCN1C(=O)C(C)(C)COc2cc(NC(=O)OCC)ccc21
",3.4166,0.904037364523,2.3358760367100966
"Cc1c(C(=O)N[C@H](CO)c2ccco2)sc2nccn12
",1.76062,0.7730443159010001,3.3025249391852904
"NNC(=S)NN=C1CCCCCCC1
",1.4245,0.354479612934,2.661667124153676
"CCOc1cccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1
",3.8298,0.88846028052,2.4577369994036933
"COc1ccc(C(=O)CCC(=O)N2CC[C@H](Cc3ccccc3)C2)cc1F
",3.8884,0.673188737595,2.4560631985915453
"NC(=O)COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
",2.3703,0.811545758015,1.9540471637784516
"Cc1cnc(NC[C@H]2CCCN(c3ncccn3)C2)nc1C
",2.21194,0.935820409847,2.9039437357984235
"O=C(Cc1c(Cl)cccc1Cl)Nc1nc(C[NH+]2CCCCC2)cs1
",3.1999,0.8181761744789999,3.406890997969951
"CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
",5.2973,0.6637018373610001,2.408325965715294
"CC[NH+](C)C[C@@H]1CCN(C(=O)c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)C1
",-0.1115,0.718917175386,4.044531310965182
"Cc1noc(NC(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)n1
",1.95902,0.8747236892489999,2.9891715935835226
"Cn1nnnc1SCC[C@@H]1CCC[C@@]1([NH3+])C(=O)[O-]
",-1.777,0.672970713176,4.576621778680678
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(Br)o1
",1.3238,0.8992497088200001,4.559067905876054
"Cc1ncccc1C(=O)Nc1ccccc1C[NH3+]
",1.38422,0.862467979183,2.4410416703358067
"Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1Cl
",1.45372,0.668348276939,4.379522099233588
"N#Cc1csc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
",3.37028,0.823503896947,2.3388063334017826
"C[C@H]1CC(=O)N(CC(=O)NC(C)(C)C)C[C@H]1[NH3+]
",-0.62,0.705375220946,3.942513493969879
"COc1cccc(C(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
",3.4928,0.489909805174,2.3990582941200724
"CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)cn3)CC2=O)cc1
",3.1253,0.878149068628,2.472225596370107
"Cn1c(SCc2cccc(Cl)c2)nc(=O)c2c1NC(=O)C[C@@H]2c1ccc(F)cc1F
",4.4783,0.452364427753,3.0691238069542512
"COc1cc(F)cc(CNC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1
",0.6991,0.7628793278650001,3.833085447580438
"C[C@](NC(=O)C[C@@H]1CCCCO1)(C(=O)[O-])c1ccccc1
",0.7271,0.881579581257,3.336312424229145
"CC(C)(C)c1nc(CSCC(=O)Nc2cc(F)ccc2F)no1
",3.5172,0.8804449279880001,2.413876036710098
"Cn1cnc([N+](=O)[O-])c1N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",2.0687,0.621412371816,2.5992840120963745
"CC1(C)C[C@@H]([NH2+][C@H](CCC#N)c2ccccc2)c2ccc(F)cc2O1
",4.03638,0.861440094695,4.042519452354028
"C[C@@H](c1ccncc1)N(C)C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1
",0.2504,0.803080229895,4.3720500636822255
"CCOc1ccc(NC(=O)c2ccsc2)c([N+](=O)[O-])c1
",3.3073,0.664893659717,2.0289847514353934
"CCCOc1ccccc1NC(=O)Nc1ccc(C)cc1
",4.42782,0.816457795298,1.577734389662936
"COc1ccc(C[NH+]2CC[C@H](c3ccccc3OC)C2)cc1OC(F)F
",2.8776,0.8135950941940001,3.8782560084725897
"NC(=O)[C@H]1CCC[NH+]1CC(=O)NC(=O)NCc1cccs1
",-1.3935,0.5685859951910001,4.35036483622393
"CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1O
",3.3844,0.636773835349,2.463305538981181
"O=S(=O)(NCc1ccccc1OC(F)F)c1ccc2ccccc2c1
",3.9197,0.698086212856,1.97743368471402
"CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1
",3.09222,0.7719540866429999,2.4324325240532967
"COc1ccc2nc(Cc3nnc4n3CCCCC4)[nH]c(=O)c2c1
",1.8404,0.799253250682,2.4997745622317757
"Cc1cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(N2CCCC2)n1
",3.36642,0.7492201492110001,2.243118919616018
"CC[C@H]([NH3+])[C@@H](c1ccc(Br)cc1)N(C)CCc1cccs1
",3.7467,0.7700061362170001,3.648524419014022
"CSCC[C@H](NC(=O)c1ccccc1Br)C(N)=O
",1.7859,0.840679385901,2.440933881526657
"Cn1cc(CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C2CCCCC2)cn1
",2.4246,0.752382443893,2.465585725151632
"CCC(=O)Nc1cccc(C(=O)N2CCC(c3nncn3CC)CC2)c1
",2.6663,0.890624409423,2.292924291958464
"CC(C)CCC(=O)NCc1nc2ccccc2s1
",3.3487,0.8808312918529999,1.974977416942142
"O=C(Nc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2
",4.4303,0.797697681812,3.3020653918835547
"COc1cccc2c1OC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C2
",2.28562,0.933959618694,2.586277163419819
"Brc1cnc(NC[C@@]2(N3CCOCC3)CCSC2)nc1
",1.8589,0.8915841232200001,3.4418193878231818
"CCC(=O)N/N=C/c1c(C)nn(C(C)C)c1C
",1.94094,0.644909804143,2.594235812609787
"Nc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
",2.8515,0.739569479553,4.718730585928345
"CCCC1=NC(SCC(=O)NC(N)=O)=NC(=O)C1
",0.4419,0.7871966878740001,3.2131432124911297
"COCCCNc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
",2.3959,0.468689022957,2.402908928484335
"COc1ccccc1Oc1cc(F)nc(N)n1
",1.9988,0.827915352174,2.2122290818405563
"Cc1noc(C)c1[C@@H](C)NC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C
",3.2925800000000005,0.795059860475,3.074997663739357
"COc1ccccc1N(C)c1nc(C(C)C)c(C[NH3+])s1
",2.7849,0.916139649245,3.126446145041787
"O=C1COc2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2N1
",3.193,0.623519891422,2.1968756133545657
"Nc1cccc(CN2CCC(O)CC2)[nH+]1
",0.0396,0.741172600148,3.533099487319122
"CCc1ccc(-c2nnn(Cc3cc(-c4ccc(OC)cc4)no3)n2)cc1
",3.6144,0.508568457245,2.2564433912440585
"O=C(Nc1cnn(CC(F)F)c1)N1CCC(Nc2ccccc2F)CC1
",3.3957,0.834690869015,2.4517116100457805
"COC[C@@H](NC(=O)c1cc(C)n(-c2ccc(OC)cc2)n1)c1ccc(C)o1
",3.20824,0.68137028288,2.8242401663606183
"C[NH+]1CCN(C(=O)C[NH+]2CCCCC[C@@H]2C[C@H](O)c2ccccc2)CC1
",-0.7055,0.6779815351,5.13284732361007
"Cc1cc2c(cc1C)O[C@H](C(=O)OCc1c(C)nn(C)c1Cl)C2
",3.04566,0.8003319283339999,3.0478120746624224
"CCOc1cccc(CNC(=O)c2cc(S(N)(=O)=O)oc2C)c1
",1.5641200000000002,0.83760394544,2.2518760367100974
"COc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2C)c1
",2.71012,0.6816350377600001,1.9378550823304896
"O=C(NCc1cccc(OCCN2CCOCC2)c1)c1csnn1
",1.1791,0.8197231019910001,2.274323378204537
"CC[C@H](C[NH3+])C(=O)N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",-1.4675,0.659408133056,5.9532545092845375
"NC(=O)CN1C(=O)[C@]2(CCN(C(=O)c3cn[nH]n3)C2)c2ccccc21
",-0.5795,0.805058319488,3.6717145827824242
"COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccncc1
",2.9098,0.549302877634,2.913355068260339
"Cc1cc(Br)cc(C)c1NC(=O)C(=O)N[C@H]1C[C@H]1C
",2.52904,0.819841310918,2.983589450059433
"O=C(NC[C@@H](O)c1ccsc1)Nc1cnn(C[C@H]2CCCO2)c1
",1.9787,0.75649151505,3.2864435998302213
"Cc1cc(Cl)nc(NC2CCC(O)CC2)n1
",2.15382,0.782128960784,2.4126623215021787
"CC1(C)CC[C@](C[NH3+])(Cc2cc(F)cc(Br)c2)[C@@H]1O
",2.5399,0.8770141673909999,4.261615024720067
"O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1O
",3.8855,0.444454688723,2.1692086253962213
"C[C@H]1CCN(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)C[C@@H]1O
",1.7464,0.781422031745,4.781778708857095
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2cccn2C)cc1
",4.6163,0.492446676058,2.8404346441116046
"O=C(NCc1ccc(O)cc1)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.5141,0.759297618734,3.0918795823648644
"CCn1c(O)c(/N=N/C(=O)CNc2cccc(C)c2)c2ccccc21
",4.39762,0.6490220939729999,2.7430148331430573
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C[C@@H]1Sc2ccccc2NC1=O
",3.2486,0.7179511844130001,2.7779355138081048
"COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CCC2CCCC2)cc1
",5.1569,0.593566528019,2.6597777338994573
"COc1ccc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C(C)C)c(OC)c1
",4.7009,0.63103803472,2.87514918902178
"Cc1ccc(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c(=O)[nH]1
",3.57962,0.556185681136,1.9432590287710865
"Cc1c(C(=O)N(C)[C@@H](C)c2ccccc2Cl)cnn1C(C)C
",4.25902,0.809939054431,2.807295528497251
"COCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1C)N2
",4.19772,0.594674792565,3.2888297368128345
"O=C(NC[C@@H]1CC[NH+](CCc2ccccc2)C1)Nc1ccncc1
",1.3506,0.7590202915500001,3.830699503374341
"O=C(Nc1cc(Cl)cc(Cl)c1)C(=S)NC1CCCCC1
",4.1816,0.767638959722,2.26103392725957
"CCC(=O)c1ccc(OCCCCBr)cc1
",3.8332,0.418620280137,1.848997706117561
"Cc1cccc(C)c1NC(=O)CN[C@H](C)c1ccccc1
",3.59274,0.857639592756,2.144417095523627
"Cc1sc(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1-c1ccc(F)cc1
",5.0434199999999985,0.580934584489,2.2614274719688634
"COc1cc(Cl)c(C)cc1NC(=O)c1cccnc1SC
",4.02622,0.832531891268,2.043686591254451
"Cc1nc(Br)ccc1NC(=O)CNC(=O)CC1CCCC1
",2.78752,0.794290595365,2.2872209346433827
"C[C@H]1CCCCN1C(=O)Cn1c(CCCNC(=O)c2cccnc2)nc2ccccc21
",3.1949,0.587802002932,2.721856005290988
"C[C@@H]1CCCN(C(=O)C2CCN(C(=O)C[NH+]3CCCCCCC3)CC2)C1
",1.3325,0.830316333482,3.7174925603830187
"C[C@H](Oc1ccc(OC(=O)[C@@H](C)N2CCc3ccccc3C2)cc1)C(N)=O
",2.2914,0.625999323424,2.9441157153365016
"O=C(NN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)c1cccnc1
",3.9346,0.593097494723,2.4587376098030163
"Fc1ccc(-c2nc3ncnn3cc2CC[NH+]2CCOCC2)cc1
",0.388,0.7691312616920001,3.7304746241416975
"COC(=O)[C@H]1CCCCN1Cc1ccc(-n2cncn2)cc1
",1.7948,0.811493365848,2.5879377261830387
"CC[C@@H]1CCC[C@@](C#N)([C@H](O)c2cc(Br)ccc2OC)C1
",4.60128,0.8234588324619999,3.808130133623672
"COc1ccc(C[C@H](C)[NH2+][C@H]2CCCN(c3ccn(C)n3)C2=O)cc1OC
",1.1273,0.799788815669,3.944578670802088
"NC(=O)c1cn[nH]c1NC(=O)c1ccc(Oc2ccccc2)cc1
",2.5532,0.6687804687650001,2.108607385929817
"CCc1nsc(Oc2cccc(C(=O)NC[C@H](C)O)c2)n1
",2.0034,0.8568200951270001,2.8611151398521795
"CC[C@@](C)(C[NH3+])[C@H](O)c1ccccn1
",0.7732,0.757637116082,4.072361837166326
"O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCO[C@@H](c2ccccc2)C1
",1.2042,0.909548920365,3.0999643074807803
"O=C(c1ccncc1)N1CCSc2ccccc21
",2.8341,0.780849983662,2.1211088947872714
"O=C1NC2(CC[NH2+]CC2)Nc2ccc(Cl)cc21
",0.5488,0.643968526401,4.227551756370589
"CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cccc4ncccc34)nc2)C1
",4.7642,0.590793382544,2.7970976761083537
"Cc1cc(/C=C(/C(=O)c2ccccc2)[N+](=O)[O-])n(C)n1
",2.22902,0.370455965204,2.7461829282585715
"CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2ccccc2)C1
",2.4258,0.909684878735,2.275114065356833
"Cc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC1CCCC1
",1.42072,0.8468404945460001,2.9732502385785877
"Cc1ccsc1CNC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1
",1.86872,0.7600915571960001,4.179838481091815
"CC[C@H](NC(=O)NCC1([O-])CCC1)c1c(C)nn(C)c1C
",1.07024,0.863139004208,3.6376420210218576
"Cn1cc([C@H](O)CNc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cn1
",0.9878,0.501053073985,3.1372611757676347
"C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cnccn1
",1.6112,0.811834330899,2.652606647886333
"CCCCOc1cccc([C@H]2CCC[NH2+]2)c1
",2.2638,0.758390859009,3.659194590457544
"CC(=O)NCc1ccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)s1
",0.1796,0.744843924593,4.033838036781411
"CCc1ccc(C(=O)N2CCc3cc(C)ccc32)cc1[N+](=O)[O-]
",3.66852,0.624320911853,2.118423186435372
"COc1ccc(CSc2nnc(-c3ccccc3C)n2N)cc1
",3.26822,0.566100400591,1.961583828917892
"CC(=O)Nc1nc(C(=O)N2CCCc3c(C)cc(C)cc32)cs1
",3.31134,0.902997532776,2.422677272973834
"CN(C)c1cccc(C(=O)OCc2ccc(C(N)=O)cc2)c1
",2.2085,0.861374488751,1.7873866610959634
"COc1ccc2[nH]c(O)c(/N=N\C(=O)Cc3cccs3)c2c1
",3.7966,0.696144573493,2.9067343461977444
"C[C@H]1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)[C@H](C)C1
",3.2452,0.7184329859340001,3.2692998965577145
"O=C(Nc1ccc2oc(C3CC3)nc2c1)N1CCOC[C@@H]1C1CC1
",3.3479,0.92113539947,3.0142536006618856
"N/C(=N/O)c1ccc(OC[C@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.5961,0.377241335438,3.8891130464436063
"COc1ccccc1-n1nnnc1S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
",3.2365,0.720840025096,4.065458328114634
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2ccc(C)cc2Br)C1
",1.64062,0.8931762979610001,4.015549700527754
"C[C@H]1Cc2ccccc2N1CCS(=O)(=O)CCC(N)=O
",0.7278,0.8532168782430001,2.8801595656114958
"Cc1ccc([N+](=O)[O-])c(C)c1NCc1noc(Cc2ccccc2)n1
",3.79754,0.526098288483,2.403661203673934
"Cc1ccc(S(=O)(=O)NC[C@H](Cl)C#N)cc1
",1.4043,0.839021432706,2.778782136607584
"C[NH+]1CCN(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)OCO4)c3ccccc32)CC1
",0.0103,0.677207680585,3.7746591513584034
"C[C@@H](c1ccccc1)n1c([O-])nnc1SCCS(=O)(=O)c1ccc(F)cc1
",2.6661,0.441076455294,3.1001812594780294
"NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1
",2.0771,0.599733772727,1.9082853351040117
"Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
",4.44412,0.424576669526,2.927311486407828
"CC(C)(C)n1cc(C[NH+]2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)cn1
",2.4482,0.8729270004940001,4.578805290103271
"C[NH+]1CCC(C(=O)N[C@@H](c2cc(F)ccc2F)C2CC2)CC1
",1.4568,0.875961437641,3.9087565668198607
"C[C@H]1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)[C@@H]1c1cccc(F)c1
",4.357,0.7824544783349999,3.696015070323052
"CNC(=O)COC(=O)c1cc(C)n(-c2ccccc2C)c1C
",2.30536,0.882850616424,2.0035387418021418
"C#CCNC(=O)NCc1ccccc1COCC
",1.6555,0.7561605833849999,2.2437041137747205
"C[NH+]1CCN(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1
",0.7928,0.548223224667,3.4485745448339724
"CNC(=S)N(Cc1ccco1)C[C@@H]1CC=CCC1
",2.9422,0.66229140763,3.1950300353728127
"CC(C)[C@@H](C(=O)O[C@H](C)c1ccccn1)n1nnc(-c2ccccc2)n1
",3.2366,0.624104663265,3.27143334734993
"Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br
",4.05892,0.601895292344,2.1024187676750716
"O=S(=O)(c1cnn(C(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1
",2.4425,0.821790443954,2.4363779245411106
"CC(C)[C@@H](C(=O)N1CCN(C(=O)C2CCC2)CC1)[NH+]1CCCCC1
",0.5507,0.8307591355949999,3.847024279042557
"CCc1c(C)[nH]c2ccc(C(=O)NCc3nccn3C)cc12
",2.70222,0.773801775774,2.300078692174349
"CSc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
",3.1514,0.7479518036399999,1.7753098525051831
"Cc1ncccc1NC(=O)CSCc1ccncc1
",2.65692,0.906266240357,2.1009963561119296
"CC[C@H](C(=O)Nc1cc(Cl)ccc1OC)n1c(C(=O)OC)cc2ccsc21
",4.7412,0.573464505652,2.9670628789112268
"Cc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(F)cc3)n2)s1
",3.68762,0.694867409011,2.090539210174475
"C[C@@H](NC[C@H](O)c1ccccc1Cl)c1ccc(N(C)C)cc1
",3.7902,0.8247133296699999,2.7234297098755214
"C[C@H]1C[C@@H]1NC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",0.3928,0.729537431682,3.8425421823880987
"C[C@@H](CNC(=O)Nc1ccc(F)cc1)C[NH+]1CCCC1
",1.262,0.755678442802,3.7993662347318486
"O=C(N[C@H]1CCCN(c2ccccc2)C1=O)c1ccc(Cl)o1
",2.8584,0.939171576888,2.6270506039302908
"COc1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1
",2.789,0.7752250214049999,1.759336543999943
"C[C@@H]([NH+](C)Cc1ccc(N(C)CCC#N)cc1)C1(C)CC1
",2.23978,0.8353517159980001,4.212743495388139
"COc1ccc(-n2c(N)c(C(=O)NC3CCCCC3)sc2=S)cc1
",3.92159,0.7809389891490001,2.290238912587304
"Cc1c(/C([O-])=N/S(C)(=O)=O)cnn1-c1ccc(Cl)cc1
",0.9006200000000001,0.631499374885,2.8026850261606686
"COc1ccc(/C(C)=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1
",3.9212,0.6011585685809999,1.90188332063755
"O=C(N1CCc2cc(F)ccc2C1)C1(c2cccc(F)c2)CC1
",3.5813,0.809237745313,2.2543198913170297
"O=C([O-])CCCC(=O)Nc1ccc([N+](=O)[O-])cc1
",0.4535,0.594447975055,2.2860273569181317
"Cc1nnc(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)o1
",3.50462,0.6163807781130001,2.4500128800122583
"Cc1ccc(NC(=O)CCn2cncn2)c(C)c1
",1.92374,0.8987506672550001,1.953825380743046
"Cc1cccc(C)c1NC(=O)CN1CC[NH+](CCC(=O)Nc2ccc(F)c(F)c2)CC1
",1.74944,0.6306844220160001,3.092818822965792
"NC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1N
",0.7409,0.840545821558,2.319632468128182
"CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)Cc2ccc(F)cc2)C1
",2.6446,0.878504154163,2.6382006871864974
"CC[C@H](CC(=O)Nc1cccc(-n2cnnc2)c1)c1ccc(C)cc1
",4.09812,0.71049258588,2.7339812301729243
"Nc1c(NNC(=O)c2ccccc2)ncnc1Sc1ccc(Cl)cc1
",3.6203,0.456231692793,2.2107281592535646
"NC(=O)c1ccccc1NC(=O)Cn1cnc2ccccc2c1=O
",1.1341,0.760181067143,1.8483348401891124
"Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@](C)(C(N)=O)C1
",0.06194,0.842194848617,3.3940058006632685
"NNC(=O)c1cc(Cl)ccc1NCCCOc1ccccc1
",2.8245,0.315176111776,1.8884288516922518
"COc1ccc2c(c1)OC[C@H](C(=O)NCCNc1cc[nH+]cc1C)C2
",1.59712,0.789144677148,3.620833153249846
"C[C@@H](c1ccncc1)[C@@H]([NH3+])c1ccc(F)cc1Br
",3.0699,0.918690292205,3.590916855603755
"CN(CC(F)(F)F)C(=O)C[NH+](C1CC1)[C@@H]1CCS(=O)(=O)C1
",-0.7585,0.754160755927,4.779869413680373
"O=C(NCCc1nc2ccccc2[nH]1)c1cncc(Br)c1
",2.6929,0.7605275993070001,2.1255152471660903
"O=C(CCOc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
",4.4223,0.411108314129,2.4056271149736346
"COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)c(OC)c1
",3.1922,0.778884321478,2.1595158403805303
"Cc1nc(SCC(=O)NCc2ccc(N3CCCC3=O)cc2)c2c(C)c(C)sc2n1
",4.15186,0.442546144617,2.4376655259508606
"C[C@@H]1CN(CCOCC[NH3+])CCO1
",-1.0344,0.5911762912899999,3.652880450865815
"COC(=O)c1cc(C)ccc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br
",4.08922,0.726617867187,2.415271501666137
"Cc1noc(COCC(=O)N(C2CC2)[C@H](C)c2ccc(Cl)cc2)n1
",3.3002199999999995,0.7534119023639999,2.931264462739458
"Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1C
",2.94524,0.655145490707,2.772338274668733
"C/C=C/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
",3.324,0.5422520141089999,2.5509721156841767
"COc1ccc(-c2csc(NC(=O)[C@@H]3CCO[C@H]3C)n2)cc1F
",3.3213,0.913664283305,3.128597604952537
"CC(C)(C)[C@@]1([C@@H]2CCOC3(CCCCC3)C2)CCC[NH2+]1
",3.258,0.770850387498,5.073052344505632
"Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1F
",2.1570400000000003,0.5657049955479999,2.100908335617508
"Cc1ccccc1C(=O)N1CCC[NH+]([C@H]2CCN(Cc3ccccc3)C2=O)CC1
",1.52692,0.865845210525,3.7702630324517457
"Cn1c(=O)c(C(=O)Nc2ccccc2)nc2ccccc21
",2.1858,0.784106826367,1.7825328512014007
"CCNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2O)cc1
",3.2251,0.652041662201,1.840319718153891
"Cc1nc(-c2cc(C)c(C)[nH]c2=O)n([C@H]2CCS(=O)(=O)C2)n1
",0.91826,0.899577898286,3.415673351183038
"NC(=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccn1
",1.2472,0.773262256921,2.870757860315845
"CCOc1ccc(Br)cc1C(=O)c1ccccc1SC
",4.8007,0.54661323469,1.9942358503364943
"Clc1ncccc1OC[C@H]1CCC[NH2+]C1
",1.0872,0.796003879725,4.0212634624505466
"C[C@@H](NC(=O)CCc1csc(NC(=O)c2ccccc2)n1)c1ccccc1
",4.2054,0.620459277827,2.3337373167810487
"CCc1ccc(-c2csc(NC(=O)CCNC(=O)C(C)(C)C)n2)cc1
",3.8634,0.796181929809,2.087383677648214
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1
",3.3394,0.746456692498,2.875238696236273
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1ccc([N+](=O)[O-])c(-c2ccccc2)n1
",1.9126,0.689448305182,4.447441993399975
"C=C(C)Cn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
",4.7863,0.596046923257,2.758190980341439
"COc1ccc(O)c(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
",2.98004,0.923968454054,1.931594752660159
"CN(Cc1ccccc1F)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
",4.7452,0.410793184181,2.3328744728331667
"C[C@H](C[C@H]1CCC[NH2+]1)Nc1cc(F)cc(F)c1
",1.8811,0.8328312575,4.344306588375473
"Cc1nnsc1C(=O)NNS(=O)(=O)c1c(C)noc1C
",0.07466,0.784835750706,2.7440055389811815
"Cc1ccc(S(=O)(=O)C[C@@H](O)COc2ccc(F)cc2Cl)c(C)c1
",3.30954,0.829655427211,2.6664700760928093
"CCCNc1ccc([N+](=O)[O-])c(Cc2[nH+]ccn2C)n1
",1.5551,0.646183509527,3.7247726635233054
"C[C@H](C(=O)[O-])[C@@H](C)[C@H](O)c1c[nH+]cn1C1CC1
",-0.3074,0.790884561891,5.4224450313715815
"Cc1cccc2c(=O)n(CCCC(=O)OCc3cn4cc(Cl)ccc4n3)cnc12
",3.5296199999999995,0.443653503578,2.5279468492320696
"COc1ccc2c(c1)[C@H](O)[C@@H]([NH+]1CCCC(C)(C)C1)CC2
",1.7483,0.87649288124,4.557174403731121
"CCc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc4nccnc34)C2)cc1
",3.3029,0.6837325836489999,2.97478867311702
"CC[C@H](NC1=[NH+][C@@H](C(C)C)CS1)c1nccs1
",1.3918,0.877530519124,4.7565094729908575
"C[C@@H]1C[C@H]1NC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
",2.3613,0.8980621819419999,3.0695252012826018
"CCc1cc(NC(=O)C(=O)NCC(C)(C)c2cccc(Cl)c2)n(C)n1
",2.6684,0.799592719285,2.5365100597060533
"Cc1cccc(CNC(=O)NCc2ncn(C)n2)c1
",1.12292,0.875202506981,2.3330848409604137
"Cc1cc2ccccc2n1CC(=O)Nc1ccn(Cc2ccccn2)n1
",3.22822,0.5944506072860001,2.268566533998074
"CCNC(=O)c1ccc(NC(=O)c2ccc([S@](C)=O)cc2)c(C)c1
",2.73442,0.871170212929,2.4536925182660205
"COC[C@@H](NS(=O)(=O)c1ccc(C(=O)[O-])cc1F)C(C)C
",0.1385,0.791405453563,3.21150501302985
"CO[C@@]1(C)C[C@H](N(C)C(=O)CCS(=O)(=O)C2CCCC2)C1(C)C
",2.3959,0.741666420811,3.8848317498744502
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1
",3.58592,0.733008793729,2.32084574295839
"C[C@@H](Sc1cccc(C(F)(F)F)c1)[C@H](C)C(=O)NN
",2.812,0.385657711569,3.372807603905588
"C[NH2+][C@@H](CC1CCCC1)C1([NH+](C)C)CCC(C)CC1
",1.2219,0.757181369615,4.7384245833843694
"C=CCNC(=O)/C(C#N)=C\c1cccs1
",1.95728,0.479529632837,2.6117122396830372
"COc1ccc2c(c1)[C@H](N1C[C@@H]([NH3+])C[C@@H](C)C1)CC2
",1.6348,0.886331456841,3.9039653417734903
"CCCc1cc(NC(=O)N2CCC[C@H](C)[C@H]2CCC)n(C)n1
",3.8051,0.8716979734479999,3.4653906178200344
"CCCc1nn(Cc2nn(-c3ccccc3)c3c2CCC3)c(=O)o1
",2.5115,0.7221736159800001,2.649053902891117
"CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1
",-0.1817,0.809632892781,3.8026307081036266
"O=C(CCSc1ccccn1)Oc1ccc(Br)cc1
",3.9319,0.454563496153,2.0399146777902497
"CC(C)(C)c1ccc(/C(=N\O)N[C@H](O)C(Cl)(Cl)Cl)cc1
",3.3981,0.18933436327,3.3009957893877204
"COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc1OC
",0.8686,0.8192026439319999,2.8957164436331446
"CCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OC)=C(N)N(C)c1ccccc12
",1.1114,0.629046249551,3.757612820220469
"CCCC[C@@H](O)[C@]1(C[NH3+])CCOc2ccccc21
",1.4999,0.839811231542,3.924287389540407
"Cc1ccccc1CNC(=O)[C@@H](C)S(=O)(=O)Cc1nnnn1-c1ccccc1
",1.5904200000000002,0.652292079408,2.795562806429148
"COC(=O)c1cccc(NC(=O)c2sc(C)nc2C)c1
",2.79884,0.877019311036,1.8685104807061224
"CCCNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C
",0.8129,0.7920559288339999,2.536270437126113
"COc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@@H]2C)c(OC)c1
",2.7094,0.8245240192380001,2.822772723079716
"C[C@@H](CNC(=O)C(=O)Nc1ccc(F)c(C(F)(F)F)c1)Cn1cccn1
",2.432,0.625214328963,2.887018584218339
"CC[C@@H](C)[NH2+][C@H]1CSCC(C)(C)C1
",1.88,0.7437702830940001,5.301159729071213
"C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1C
",4.5639,0.526514889196,3.1495713839026536
"CC(C)Nc1cccc[n+]1C(=O)c1cnc(Cc2ccccc2)s1
",3.5302,0.7071653099580001,2.8629899946254707
"C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(Br)cc1
",5.1471,0.473702144706,2.758704157632506
"O=C(Nc1cccc(CN2CCn3c(nnc3C(F)(F)F)C2)c1)c1ccc(F)cc1
",3.7041,0.63712919967,2.306987154910136
"CN(Cc1cccn1-c1ccccn1)[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1
",2.5188,0.726879128907,4.209393456678681
"C[C@@H]1CCCC[NH+]1CCCNC(=O)[C@@H]1CCCN(C(=O)c2cnccn2)C1
",0.2924,0.718288378582,4.236533287108691
"CC[C@@](C)([C@H](CCC(F)(F)F)NC)[NH+](C)C
",1.2301,0.7233890863439999,4.789945212652481
"C[C@@H](CCCO)NC(=O)c1ccc(-n2ccnc2)nc1
",1.1581,0.8384537904289999,2.7429945748128204
"CCc1nc2ccccc2c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c1C
",2.88142,0.616235521519,2.3144375294011503
"CC[C@H](CNC(=O)N1CCO[C@H](COC)C1)Oc1cccc(F)c1
",2.0399,0.829039500347,3.1813049937828537
"CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N=c1[nH]c2ccccc2[nH]1
",2.9395,0.431977024389,3.1677328001328915
"CN(C(=O)[C@H]([NH3+])CC(N)=O)C1CCC(C)(C)CC1
",-0.1005,0.7576226427860001,3.7448085132778846
"O=C(C[NH+]1CCCC1)NCCc1c(F)cccc1F
",0.3022,0.8103715271349999,3.5649899691655427
"N#CCCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21
",3.19718,0.598185513727,2.9073039578323048
"CCC(=O)c1ccc(OCC(=O)N2CCS(=O)(=O)c3ccccc32)cc1
",2.4786,0.7517453132549999,2.370471006850384
"C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
",3.0109,0.8382806665829999,2.3141905061910237
"N#Cc1ccc(/C=C/C[NH2+]C[C@@H]2CCO[C@H]2c2ccccc2)cc1
",2.91268,0.8253006828370001,3.860410229268165
"C[C@@H]1CCCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)C1
",3.9171,0.7792714114239999,3.337656629223376
"O=C(Cn1ccnc1)Nc1ccccc1-c1ccccc1
",3.1888,0.7841110231749999,1.816037416958224
"CCC[NH2+][C@@H](CO)C[NH+]1C[C@@H](C)[C@@H](C)C1
",-1.5086,0.525875368951,6.502632674526208
"N#Cc1ccccc1OCC(=O)NC1CC[NH+](Cc2ccccc2)CC1
",1.3007799999999998,0.834656099635,3.1149582344029323
"Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C(C)C)N1C[C@@H](C)O[C@H](C)C1
",2.49194,0.80058967126,3.2792168244354327
"COc1cc[nH]/c(=N\S(=O)(=O)/C=C/c2ccccc2)c1
",1.9247,0.940305526797,2.913457495796296
"CCN(C)c1ccc([C@H](C)[NH2+]Cc2nncn2C(C)C)cc1
",2.1397,0.855389431507,3.8613913713595838
"CCOC(=O)[C@H](C)N1C(=O)/C(=C/c2cccc(OC)c2)SC1=S
",2.8480000000000003,0.458540278477,2.672223063673412
"C[C@@H](C(=O)Nc1cccc(F)c1)[S@@](=O)Cc1cccc(C(F)(F)F)c1
",4.1204,0.771294830018,3.0016888105848616
"COc1ccc(C)cc1CCNC(=O)Nc1ccc(C(N)=O)c(Cl)c1
",3.12012,0.727830713282,1.9595716375144343
"O=C(Nc1c(F)c(F)cc(F)c1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",3.4215,0.580435943418,2.7298462787112747
"CN(C)c1ncccc1N(C)C(=O)C1CCC(c2ccccc2)CC1
",4.0844,0.811809744745,2.3787030238256133
"CC(C)(C)c1nc2cc(NC(=O)c3nccn4ccnc34)ccc2o1
",3.4203,0.5941003145279999,2.6710440855807587
"CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1cnn(Cc2ccccc2)c1
",1.6838,0.750253549321,3.7649994214411135
"CC(=O)c1cc(C#N)c(SCc2csc(-c3ccc(C)o3)n2)nc1C
",4.78152,0.454490343403,2.7019591482645553
"Cc1ccc(CC(=O)Nc2ccc3oc(=O)[nH]c3c2)cc1O
",2.31632,0.6921584270990001,2.220003257931173
"Cc1nc2ccc(NCc3ccc(C#N)cc3)cc2s1
",4.0885,0.755989399844,2.029516856399395
"Cc1noc(C)c1[C@H](C)NC(=O)[C@@H](C)C[NH3+]
",0.34664,0.7940753827089999,4.016971311553578
"CC(=O)Nc1sc(/C(C#N)=C/c2ccccc2[N+](=O)[O-])nc1-c1ccc(C)cc1
",5.0493,0.348661720206,2.56190936596567
"C[C@H](CC(=O)Oc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1
",3.3695800000000005,0.588786112659,2.623492518266021
"CCN1CCC2=C(C1)C(=O)NC(=O)[C@@H]2C#N
",-0.19522,0.640315901461,3.7537190287851736
"COc1ccc(-c2csc(NC(C)=O)n2)cc1C
",3.0855200000000003,0.913066034966,1.8808237336842224
"COc1nc(C)ccc1CNc1cc(N2CCC[C@@H]2CO)ncn1
",1.7618200000000002,0.8414367551999999,3.0223044367822873
"COc1ccc(OC)c(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)c1
",2.8327,0.8523286565170001,2.419467849891234
"CC(C)Cn1c(SC[C@@H]2CCCO2)nnc1-c1ccco1
",3.4652,0.748416065367,2.897965606862247
"CC[C@@H](O)[C@@H]1CCCc2cc(OC)ccc21
",2.886,0.841610544072,2.9564794434217103
"Cc1cc(N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc(C)[nH+]1
",2.79484,0.8401504520749999,3.1177454415540016
"CCOc1ccc(/C=N/NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Br)cc2)cc1
",3.626,0.44540594417,2.7989678048233215
"Cn1c(-c2ccc(Cl)cc2)nnc1S(=O)(=O)CC(=O)NC1CC1
",1.1878,0.8806474216560001,2.40614416857823
"Cc1nc2cc(C(=O)N3C[C@H](C)CC[C@H]3C)ccc2n1C
",3.14232,0.7960893367290001,2.9849680102562104
"O=C1CC[C@@H](C(=O)c2cc(Cl)c3c(c2)OCO3)C1
",2.6206,0.769992380184,2.9734243792642165
"COc1ccc2nc3c(cc2c1)CN(CC1CC1)C(=O)CO3
",2.3744,0.873314888398,2.565514565977965
"CC1CC[NH+](CCNC(=O)NC[C@@H]2CC[C@@H](C(=O)N(C)C)O2)CC1
",-0.7638,0.621270238753,4.574127446001398
"CCOc1ccc(C2=CCN(C(=O)c3cccc[n+]3[O-])CC2)cc1
",2.6482,0.639328679927,2.5468923357625943
"O=C(Cc1cccc(Cl)c1)Nc1ccn(-c2ncccc2Cl)n1
",3.7553,0.759030939817,2.201678234512297
"COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1cccc2ccccc12
",4.7126,0.462627196617,2.199522752846528
"C[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCN(C)CC(F)(F)F
",0.08800000000000001,0.7445842780149999,4.589560526982512
"CC[C@H](Cc1ccccc1)NS(=O)(=O)c1cn(C)cn1
",1.7197,0.8886020286920001,2.745253206970137
"Cc1c[nH+]cc(Br)c1N
",1.15382,0.659532855755,4.813653007225557
"Cc1nc(-c2ccccc2)n(Cc2ccccc2F)c(=O)c1CCO
",2.94092,0.7710376950839999,2.1204313011820606
"CC(C)c1c(N)nnn1C[C@H]1Cc2cc(F)ccc2O1
",2.1265,0.935741584351,3.2197757344426643
"O=C(NC1CC1)c1ccccc1NC(=O)C1CCOCC1
",1.9439,0.894548708144,1.8843228512013999
"CCN(Cc1ccccc1)C(=O)CNC(=O)C(=O)Nc1ccc(C#N)cc1
",1.6616799999999998,0.767411495699,2.0529296055627193
"CC[C@@H]1CCCC[NH+]1[C@@H](C)C(=O)Nc1ccc(C[NH3+])cc1
",0.6029,0.7446506537199999,4.791024208163977
"O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)/N=c2/cccc[nH]2)ccc1Cl
",3.9725,0.588160883467,2.5966844638623137
"Cc1ncc(S(=O)(=O)N(C)C2CCC(C)(C)CC2)[nH]1
",2.30742,0.927865537938,2.8638299389996313
"COc1ccc(C[C@]2(c3ccco3)NC(N)=NC2=O)cc1OC
",1.1793,0.8700107185299999,3.3232631989227777
"O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)NC1CC[NH+](Cc2ccccc2)CC1
",1.9133,0.416101568922,3.2052834001153245
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NCCC(=O)N(C)C)C1
",1.0486,0.7365767666859999,2.7401465257969506
"CC[C@](C)([C@@H](N)Cc1ccncc1)[NH+]1CCCCC1
",1.1889,0.847256552367,4.5098552962132805
"Cc1nc2c3c(F)cccc3nn2c(C)c1C/C([O-])=N/c1ncn[nH]1
",1.38954,0.453299146783,3.3890510194919194
"CS(=O)(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1
",1.7385,0.7305855356550001,2.221131049494449
"[NH3+][C@]1(C(=O)[O-])CC[C@H](Oc2ccccc2[N+](=O)[O-])C1
",-0.7433,0.593394862813,4.068815947100854
"CCC[NH2+]Cc1nc(C)ccc1OC
",0.87202,0.719030518185,3.5564131300708364
"CN/C([S-])=[NH+]\NS(=O)(=O)c1ccc(OC)cc1OC
",-1.9,0.270587350532,3.4743367263299465
"CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)NC1=S
",-0.1657,0.443750512287,2.9074799714849995
"CCN(CCC#N)C(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12
",3.78384,0.672273951989,2.781425643309815
"CC[C@@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)NC1CCCCC1
",3.3594,0.613898388681,3.3776984816557474
"O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(CN2CCOCC2)cc1
",2.4372,0.927730328258,3.617674665691359
"O=C(/C=C/c1cccnc1)NC1(c2cccc(F)c2)CCOCC1
",3.056,0.868544559033,2.5528290677262824
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C1
",1.4353,0.5830766137110001,3.909678171413981
"CC1(C)CCN(C(=O)NCCCS(=O)(=O)c2ccccc2)C1
",2.2919,0.8466627917399999,2.2442053243998714
"C[C@@]12CCC(=O)N1[C@H](C(=O)OCn1nnc3ccccc3c1=O)CS2
",0.7462,0.758039126095,3.4303712400030006
"Cc1ccc(N2CC[C@@H](C(=O)NCc3nc(C)c(C)s3)C2=O)cc1
",2.73766,0.8640025967749999,2.8240105017750494
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)CCOc2cccc(Cl)c2)C1
",1.6491,0.8085129212019999,2.8500002958162707
"N#C[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cnc([C@@H]2CCCO2)s1
",3.90658,0.794575793535,3.8132755098448885
"C[C@@H](CNC(=O)c1cn(Cc2cccnc2)nn1)Cc1cccs1
",2.3915,0.716370049973,2.8799978529313552
"Cc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1Cl
",4.26762,0.711071442695,2.2439344978544704
"CCN1CC(=O)Nc2cc(C(=O)N3CCN(C[C@H]4CCOC4)CC3)ccc21
",1.2593,0.872165650362,2.9879929380828236
"COC(=O)c1ccc2oc(=O)n(C3CCN(C(=O)c4cc(C)nc(Cl)c4)CC3)c2c1
",3.21522,0.461198221914,2.560691065705223
"C[C@H](OC[C@@H](O)C[NH+]1CCC(c2ccc(O)cc2)CC1)c1ccc(Cl)cc1
",2.9466,0.674643994056,4.033433713128183
"CO[C@@]1(C)C[C@@H](N(C)C(=O)NCc2ccc(N3CCCC3=O)cc2)C1(C)C
",3.1584,0.850339866617,3.5086932292877013
"O=C(C[NH+]1CCC[C@H]1c1cccc(Cc2ccccc2F)n1)N1CCCCC1
",2.5438,0.861471356998,4.009358925494016
"CCOc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)cc1
",1.9968,0.854946321822,2.3642222446005667
"O=[N+]([O-])c1ccccc1OCc1cc(Cl)c2c(c1)OCCO2
",3.5984,0.619371231524,2.1517013791647788
"CCOCC1CC[NH+](Cc2coc3ccccc23)CC1
",2.2642,0.907091459673,3.6245236180772262
"CC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
",2.6999,0.7989548105500001,2.3278566285485582
"C=CCNC(=O)[C@@H](C)[NH+](C)[C@@H]1CCN(c2ccccc2Cl)C1=O
",0.6507,0.7631002777600001,4.2503612994279365
"O=C(Cc1ccc[nH]1)NC1CCCCCCC1
",2.7863,0.824586475679,2.21800350491748
"C[C@H]1CCN(C[C@@H]2CN3CCC[C@@H]3CO2)CC[C@@H](C)[NH2+]1
",0.2858,0.808411712587,4.565637127655104
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N2CCc3ccc([N+](=O)[O-])cc3C2)C1
",2.3713,0.67938213655,4.158925477456223
"CCc1nn(C)cc1C(=O)NNC(=O)c1cc(-c2ccccc2OC)n[nH]1
",1.456,0.595965798338,2.557824139975674
"O=C([O-])c1c(F)cccc1N[C@H]1CCCc2ccccc21
",2.6787,0.938604081135,2.9162028451976827
"Cc1ncc2c(n1)[C@]1(CCCN(S(C)(=O)=O)C1)OCC2
",0.60842,0.773311433926,4.052947761405979
"CCOC(=O)[C@H](C)[NH2+][C@H]1CCOC2(CCCC2)C1
",0.9932,0.7741422432639999,4.8132574287855565
"Cc1nn(Cc2ccccc2Cl)c(C)c1CN1CC[C@@H]([NH+]2CCCC2)C1
",2.45464,0.870198352813,3.884591637306096
"O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C/c1ccccc1
",3.3873,0.44225085445,2.2495528438079617
"Cc1ccc([C@H]2NC(=O)c3c(C)cccc3N2)o1
",2.75054,0.803724955334,3.00139632496557
"Cc1ncsc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",2.26622,0.677067722897,2.808874779754466
"CCCC1CCC([NH2+][C@@H](C)C[C@H]2CCCC[NH2+]2)CC1
",1.8032,0.741693222073,5.215702988520971
"N#Cc1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N/C(=O)c1ccc(F)cc1
",3.643780000000001,0.370554887181,2.6151963171686123
"Cc1cc(Cl)nc([S@@](=O)C[C@@H]2CCC[NH2+]2)n1
",0.27182,0.641989207721,5.182547135729403
"COc1ccc(N[C@@H](C)c2nc(C(C)C)no2)cc1N1CCCC1=O
",3.5015,0.844210207164,2.9217589224806155
"O=C(CCc1nc2ccccc2[nH]1)NC[C@@]1(O)CCCc2ccccc21
",2.8358,0.6580864117040001,2.8669149490469885
"O=C(c1ccccc1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1
",2.6552,0.851224021475,2.468280897533811
"C=Cc1cccc(NC(=O)c2ccc(OC)cc2)c1
",3.5905,0.8813495228630001,1.64181817429375
"CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc3ccccc3n1)CC2
",2.8482,0.763891306699,2.31004931309972
"Cc1ccc(C(=O)N2CCN(Cn3ncn(C4CC4)c3=S)CC2)s1
",2.53441,0.782095564718,2.6825595008225966
"COc1ccc(C(=O)N(C)C)cc1NC(=O)N[C@@H](C)c1ccc(C)cc1
",3.5881199999999995,0.839619813899,2.323164196352684
"CCc1onc(C)c1NC(=O)[C@@H](NC(=O)N1CCCC1)[C@@H](C)CC
",2.70402,0.832134039169,3.225920275559901
"Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C/c1ccc(F)cc1
",3.588,0.391977204303,2.1127167200739336
"Cc1nn(CC(=O)N[C@H]2CCCC[C@H]2C)c(=O)c2cc3occc3n12
",2.24552,0.793219453232,3.400759972397367
"O=C(Cn1ccc2ccccc21)N1CCOC[C@](O)(C[NH+]2CCCC2)C1
",-0.0901,0.827775313785,4.01768154823727
"N#CC1(NC(=O)CSc2ccc(N)cc2Cl)CCCC1
",2.96688,0.655380639602,2.5428105756112167
"CC(C)(C)OC(=O)N[C@H]1CC[NH+](Cc2cnn3c2NCCC3)C1
",0.3806,0.768809892809,4.763525888976206
"COc1ccc([C@@H]2OCCC[C@H]2CO)cc1F
",2.2943,0.8821546357629999,2.9524825499139347
"CCOc1cc(C(=O)Nc2cc(F)ccc2OC)ccc1C
",3.79372,0.8861836799349999,1.6719006585738967
"O=C(CS(=O)(=O)Cc1cccc(Br)c1)N[C@H](c1ccccc1)c1ccc(F)cc1
",4.4088,0.526337572154,2.580083752290492
"CCC[C@H](C#N)NC(=O)c1cc(C(C)C)nc2ccccc12
",3.78028,0.885232546524,2.7524234016244016
"Cc1sc(NC(=O)C2CCCCC2)c(C(N)=O)c1C
",2.98264,0.884122378599,2.0807397719268845
"CC[C@H]([NH3+])Cc1ccc(OCCc2ccccn2)cn1
",1.6611,0.840416632362,3.2635228450906384
"COc1cc(/C=C2/C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1O
",2.7587,0.590690326609,2.2988637576804147
"O=c1cc[nH]c(=O)n1CNc1ccccc1
",0.6062,0.8057855139460001,2.351983592405187
"Cn1c(=O)n(C)c2cc(/C=C/[N+](=O)[O-])c(Br)cc21
",1.8869,0.631778010998,2.8639500413765298
"C[C@@H](CCc1ccco1)[NH2+]C[C@](C)(O)c1ccc(F)cc1F
",2.35,0.8254239863699999,3.9741187388793033
"CN(C)C(=O)N[C@@H]1CCCC[C@H]1Cl
",1.8076,0.6541673563620001,3.2466515972030834
"Cc1ccc(Cl)cc1-n1ncc2c(N(C)Cc3ccccc3)ncnc21
",4.41372,0.515336637221,2.2730017971559686
"COc1cccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)c1
",3.1703,0.624844521188,2.178594354328526
"C[C@](N)(C(=O)NC[C@@H](O)CO)C(F)(F)F
",-1.2645,0.511154369797,3.651087704340912
"COCC(=O)N1CCC([NH2+][C@@H]2CCCCC2(C)C)CC1
",1.156,0.851914748762,3.924930679497609
"COc1ccc2cc(C[NH+]3CCC(C)(C)C3)c(Cl)nc2c1
",2.7116,0.878606808334,3.9727172259017234
"C[C@@H](Cc1cccs1)C(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1
",4.8661,0.659303070344,2.8529268196346362
"Cn1/c(=N/C(=O)C2CCCC2)sc2cc3c(cc21)OCO3
",2.5860000000000003,0.8114194836570001,2.58788599117618
"CCc1c(C(=O)N(C)CCc2ccccc2)[nH]c(C)c1C(C)=O
",3.40282,0.814560582116,2.2430914213254827
"COc1ccc(N(Cc2cccs2)C(=O)CCC(F)(F)F)cc1
",4.6324,0.7312102552959999,2.228238330666142
"O=C(C[C@@H]1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc(F)c1
",3.2709,0.691383631749,3.13357720240308
"CC(C)CCc1noc(CN2C(=O)c3ccccc3C2=O)n1
",2.4544,0.792200712403,2.2115213720750937
"O=C(Nc1cccc(F)c1)[C@H](Cl)c1ccccc1
",3.7443,0.815653258497,2.1481664607121798
"CCn1nc(C(=O)N2CCCC2)c2c1CC[NH+](Cc1ccc(Oc3ncccn3)cc1)C2
",1.8625,0.646366414354,3.8212882175706135
"COc1ccc(C[NH+]2C[C@@H](CO)CC[C@@H]2C)cc1O
",0.5765,0.761186597886,4.429981645595455
"Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2F)cc1
",2.11892,0.806193394679,1.8057744802242297
"COc1ccc([C@@H](CC(=O)Nc2ccc(C)c(F)c2)NC(C)=O)cc1
",3.34872,0.828689780416,2.322755644888643
"CCc1ocnc1C(=O)NC[C@H]1COc2c(cccc2OC)C1
",2.2267,0.917782680518,3.13291557116592
"Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)[C@H](C)Cn4cc(Cl)cn4)CC3)cc2n1
",4.142519999999998,0.583373323095,3.466674293832272
"CCc1cc(COc2ccc(C[NH3+])nc2)n(C)n1
",0.6984,0.8600793290019999,3.0916290006525475
"Cc1nc(CN2CCC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)cs1
",2.91052,0.492490725195,3.839870190242783
"O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2c2ccccc2)cc1
",2.6133,0.613946284125,2.6528037036023964
"Oc1ccccc1/C=N/N=C/c1c(O)ccc2ccccc12
",3.704,0.554375786457,2.3977257610329112
"C[C@@H]1CN(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C[C@@H](C)O1
",1.2678,0.786134999533,2.977965054928754
"COc1ccc(-c2ccc(C#N)c(S[C@@H](C)C(=O)[O-])n2)cc1
",1.85938,0.788247922291,2.978317726971186
"COc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2cccnc2Cl)cc1O
",1.4911,0.696648410637,3.7835510447906695
"Cc1noc(CCC(=O)N[C@H](C)c2cc(C)sc2C)n1
",2.86636,0.91310588887,2.8466015236534545
"O=C([O-])CCCCc1c[nH]c2ccccc12
",1.6306,0.778758899788,2.396887271334954
"C[C@H](NC(=O)[C@H]1CCO[C@H]1C)c1cnn(Cc2ccccc2)c1
",2.5336,0.921117144341,3.3174340267006635
"CC[C@H](C(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1
",3.0742,0.8503426655290001,2.1733614237748498
"Cc1cc(C)n([C@@H](C)C(=O)NC(C)(c2ccccc2)c2ccccc2)n1
",4.14084,0.724923525115,2.740663856484177
"C[C@@H]([NH2+]CCCCN1CCOCC1)c1cccnc1
",0.8184,0.753340720303,3.5344621792790414
"O=C(Nc1cccc(F)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1
",1.3634,0.61434880623,3.3032700388303
"CN[C@@]1(C#N)CCC[C@@H]1CCN1CCC[NH+]2CCC[C@@H]2C1
",0.41138,0.805428360185,5.534598809285824
"c1ccc(OCCCNc2nc3ccccn3n2)cc1
",2.6103,0.696128207809,2.1031788723145155
"CCCn1cc(NC(=O)Nc2cccc(C#Cc3ccccn3)c2)cn1
",3.7319,0.687574488458,2.3970752384515155
"CC(C)NC(=O)[C@@H]1CN(C(=O)C2CCCC2)C[C@]12Cc1ccccc1C(=O)N2
",1.8845,0.841852016015,3.9784972019611455
"CCN(CC)C(=O)CN(C)C(=O)/C=C/c1ccc2c(c1)CCCN2C
",2.4090000000000003,0.745363799215,2.484260600725138
"CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1
",2.3417,0.789865702027,2.168862095905149
"CCc1ccc(O)c([N-]S(=O)(=O)CCOC(C)C)c1
",2.7146,0.83168168557,3.4549982647914845
"Cc1cc2nc(NC(=O)C3CCCC3)sc2cc1C
",4.0418400000000005,0.865044101524,2.0009899691655435
"O=C(Nc1ccc(F)cc1OCC(F)F)[C@@H]1CC(=O)N(C2CCCC2)C1
",3.1992,0.8242094254060001,2.846401053533704
"COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)N1CCOCC1
",2.12702,0.834294809634,2.2603142108436565
"CC(C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1c1ccsc1
",2.5004,0.8390916816830001,3.4804644557725077
"CC(C)[C@H](N[C@H](C)c1cc(F)c(F)c(F)c1)C(=O)N1CCCC1
",3.4015,0.823619039234,3.0621218080447314
"CCN(CC(F)(F)F)C(=O)[C@H]1CCC[NH+](Cc2noc(C(C)C)n2)C1
",1.3987,0.8386307536579999,4.5542417517613325
"Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NCC[NH+]2CCCCC2)c(C)c1
",0.94996,0.7470924839499999,3.844728958777288
"COc1ccccc1NC(=O)c1ccc(-n2cccn2)nn1
",1.9232,0.7995878934020001,2.0972555687252186
"Cc1ccccc1CN(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
",3.30792,0.830524088384,2.7819617250120743
"O=C1c2ccc(C(=O)N(Cc3ccccc3F)C3CC3)cc2C(=O)N1C[C@H]1CCCO1
",3.4055,0.656106028801,2.795084746549728
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)c1
",2.7228,0.619681771449,2.9225410693636604
"CCC[C@]1(C)CCC[NH+](Cc2cnnn2C)C1
",0.8002,0.85419641933,5.146408511452396
"COc1ccc(-c2csc(N)n2)cc1Cl
",3.0543,0.8676702356880001,1.9608441078149053
"Cc1noc(/C=C\c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1NC(=O)C1CC1
",4.9561199999999985,0.499838691851,2.4091291677933797
"C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C(=O)N=C1S
",0.0479,0.320867473014,3.1344507245665856
"C/C(Cc1ccc(C)o1)=N\NC(N)=O
",1.17472,0.5674406106409999,2.666689087716429
"CC[C@@H](C)NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
",3.99372,0.64364724817,2.7966873299018933
"CCSCCC(=O)Nc1cc(F)cc(F)c1
",3.0465,0.7985552753499999,2.0831610627609205
"C[C@H]1CCc2c(F)cccc2[C@H]1NC(=O)N1CC[C@H](Cc2cnn(C)c2)C1
",3.4568,0.880358168009,3.7284601756048112
"CSCC[C@H](NC(N)=O)C(=O)NCc1sccc1C
",1.46272,0.7197875384289999,2.8470993517219814
"Cc1nnc2n1CCC[C@@H]2NC(=O)N[C@H](C)[C@@H](C)N1CCOCC1
",0.8298200000000001,0.864273495529,3.7349522942450246
"Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1
",5.14164,0.621823337145,3.0012555364814086
"CCSc1nnc2c(n1)O[C@H](c1c(OC)cc(OC)cc1OC)Nc1ccccc1-2
",4.1795,0.560402084464,3.185952416716584
"CC(C)CC/C([O-])=N/S(=O)(=O)N(C)Cc1ccccc1
",1.5582,0.571253878197,2.85097989795554
"Cc1ccc2c(CC(=O)NCC(C)C)coc2c1C
",3.3643400000000003,0.89703059016,2.1750294168972992
"O=C(C[NH+]1CCC(OCc2ccc(F)cc2)CC1)NC1CCOCC1
",0.6848,0.806764386158,3.340011404775168
"C=CCOc1cccc(C(=O)N[C@@H](c2ccccc2)C(C)C)c1
",4.3785,0.738227230467,2.3411746782127203
"O=C(CCSc1ccccc1F)N[C@H](CO)C(=O)[O-]
",-0.4651,0.6873875133380001,3.0059040854497923
"Cc1ccc([C@H](O)Cc2nc3ccccc3n2C)c(C)c1
",3.46624,0.7802626521189999,2.523491932551007
"CC(C)OC(=O)[C@@H](C)N(C)C(=O)[C@@H](c1c(F)cccc1F)N(C)C
",2.366,0.745549588065,3.3851245164802712
"CC[C@@H](CSC)N(C)C(=O)NCCc1cccc(F)c1
",3.1512,0.826906257737,2.873254111066041
"CC1(C)CCC[C@@H]1Nc1cccc(F)c1C(=O)[O-]
",2.1798,0.896977574427,3.4278849019348208
"C[C@@H](CNC(=O)N1CCOCC1)C[NH+]1CCCCC1
",-0.2669,0.764160047941,4.127047399059261
"C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@H](C)c1cccc(Cl)c1
",2.4045,0.8755064618899999,3.9280266354416633
"O=C([O-])[C@H]1CC[C@@H](C(F)F)[NH2+]1
",-1.9042,0.551303443311,5.920976715511192
"COc1cc(OC)c(C(=O)N[C@@H]2CC(C)(C)Cc3oc(C)cc32)cc1OC
",4.05732,0.824585973743,2.9461716522999986
"C[NH+]1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)[O-])CC1
",-2.4685,0.594527310809,6.040740178849799
"CSC1(C[NH2+][C@H](C)c2sc(C(C)C)nc2C)CCOCC1
",3.11152,0.8601874256380001,4.478879847850201
"c1cn(CC2CC[NH+](Cc3cnc(-c4ccsc4)s3)CC2)nn1
",1.9582,0.7724656519069999,4.0109732177898865
"Cc1nc(-c2cccc(C(N)=O)c2)sc1-c1ccc(F)cc1
",4.02352,0.765301710086,2.0070672777822907
"Nc1nc(NCCOCC(F)(F)F)cc(-n2cccn2)n1
",1.2353,0.789382397136,2.7155575708884943
"CN(C)c1ncc(C(=O)NCCc2nc3ccccc3n2C)cn1
",1.4018,0.77569567182,2.2933481886054032
"C[C@@H](NC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccc1
",2.7807,0.851639497365,2.231517474764376
"CCc1nn(C)cc1NC(=O)[C@H](C)NC(=O)CC1CCCCC1
",2.3961,0.845111891256,2.8947861131239616
"COc1ccc(C(=O)[C@H]2CCC[NH+](Cc3ccc(Sc4nncn4C)o3)C2)cc1F
",2.3848,0.5796189330439999,4.318476807609423
"CC[NH2+]Cc1c[nH]nc1-c1cccc(Cl)c1
",1.8134,0.841642158313,3.633300649261376
"COc1ccccc1/C=C/C[NH+]1CCc2nnc([C@@H](C)NC(=O)c3cc(F)ccc3F)n2CC1
",2.2103,0.559423072331,4.096530585476572
"COc1ccc(-c2nc3ccncc3[n-]2)cc1OC
",2.2712,0.7186802623649999,3.201634677790252
"CCNc1cc[nH+]c(CN2CCC[C@@H]([NH+](C)C)C2)c1
",0.0414,0.809395494942,4.99616739905926
"O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)Nc1ccccc1Cl
",4.7059,0.31058919443000005,2.8396211408587178
"CO[C@H](C(=O)N[C@H](C)c1ccc(Cl)s1)c1ccccc1
",3.9664,0.876076583036,2.8422556645637176
"C[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H]1CCCO1
",0.5148,0.8808517005650001,3.219133144893366
"O=[N+]([O-])c1cccc(-c2nc(CCNc3ccc(F)cc3)n[nH]2)c1
",3.1736,0.527571335519,2.3268829712140993
"CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](CC)Sc2ccccc2)C1
",2.0975,0.763059881554,3.2925242506625985
"CCc1nsc(N2CCC([NH2+]CCO)CC2)n1
",-0.375,0.78257068529,3.915867209784042
"C[C@H](C[NH3+])CN1CCN(C(N)=O)CC1
",-1.4393,0.620685886421,3.4501460047896355
"C/C(=N\N=C1\NC(=O)[C@H](Cc2cccc(C)c2)S1)c1ccccc1
",3.54932,0.6687783525100001,3.1716321959796114
"C[S@@](=O)c1ccc(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)cc1
",3.03199,0.616781949154,3.147812109122925
"CC(=O)c1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
",3.1196,0.469383984753,1.9002911061658097
"COCCNc1nnc([S@@](=O)Cc2ccc(C#N)cc2)s1
",1.77588,0.7874568481759999,3.170884383659221
"O[C@H]1c2ccccc2C[C@@H]1CCC(F)(F)F
",3.2348,0.8134764256739999,3.1585646182468863
"O=C(Nc1ccc(OC(=O)c2cccc(NC(=O)C3CC3)c2)cc1)c1ccccc1
",4.5066,0.450514556925,1.7671599003589424
"COC(=O)Cn1c(Cc2ccccc2Cl)nc2ccccc21
",3.4535,0.678019831604,1.9462376429010408
"CC(C)[NH+](C1CCCC1)C1C[C@@H](C)O[C@H](C)C1
",2.1783,0.80062903154,4.858887780962417
"N#C/C(=C\c1ccc(-c2c(Cl)cccc2Cl)o1)c1n[nH]c(N)c1C#N
",4.49456,0.6303209911300001,3.002541346066752
"CCOc1ccc(NCC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(C)c1
",3.14612,0.7894646506280001,1.8864006433098144
"COc1ccccc1C(=O)NCC(=O)N(C)Cc1ccc(Br)s1
",2.9076,0.808887252232,2.086890734512295
"NC(=O)c1ccc(C(=O)[O-])c(F)c1
",-0.7119,0.684142558216,2.499192238696608
"CSCC[NH+](C)[C@@H](C)C(=O)Nc1c(C)cccc1C
",1.50814,0.8364882944580001,3.956866608430474
"Cc1ccc(-c2noc(CS[C@H](C)C(=O)Nc3ccccc3)n2)cc1
",4.30542,0.6856705160009999,2.4312139224806177
"CC(C)(C)N1C[C@H](C(=O)NCc2ccccn2)CC1=O
",1.3448,0.915239054266,2.699585579597509
"CCC[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1
",0.1481,0.758089413388,4.498769456345029
"O=C(NCc1ccc(Br)cc1)[C@@H]1CCCN(c2nccnc2Oc2ccccc2)C1
",4.5642,0.5504527240529999,2.638632872888317
"COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2)cc1
",0.8234,0.452074393603,3.1018784111358126
"CCc1ccc2nc(N(Cc3ccco3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1
",4.8249,0.442664541733,2.9484594463148923
"CC(C)Cn1c(=O)c(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc2ccc(F)cc21
",1.0471,0.87019206438,3.863798454253192
"O=C(N[C@@H]1CCCc2ccccc21)c1cccnc1-n1cncn1
",2.4697,0.804153404152,2.7206108478237874
"C/C=C/C[S@@](=O)CC(=O)Nc1ccccc1CC
",2.5123,0.802249279545,3.0253163430651195
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)NC1CCC2(CC1)OCCO2
",3.3529,0.8886839050990001,3.574512103290086
"Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5C#N)CC4)nc32)cc1
",2.3113,0.454620368874,2.7263734474047108
"CC(C)c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1
",4.5791,0.799363395038,2.389043751676697
"COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2c1
",2.9361,0.584470998694,2.6067500761639355
"NNC(=O)CSc1cc(F)ccc1N
",0.4899,0.229807377879,2.301970464234648
"CC(=O)c1c(F)cccc1N1CCO[C@H](c2ccccc2Br)C1
",4.3687,0.711984597465,2.7866480509937834
"CCC1(CC)Nc2c(c(C)nn2C)NC1=O
",1.65132,0.806269562047,3.438023609516489
"Cc1c([C@@H](C)NC(=O)CCCn2ccnn2)cnn1-c1ccc(F)cc1
",2.56892,0.704156387588,2.890722996973455
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(F)c1C
",4.03682,0.885018841354,2.7958083730300665
"O=C1Cc2cc(NC(=O)[C@H]3CCCO3)ccc2N1
",1.2987,0.835484628839,2.6725001537160065
"COC(=O)[C@H](C)Sc1nnc(-c2ccco2)n1-c1cccc(Cl)c1
",3.8343,0.490631230915,2.7080494495700105
"CC(C)=CCc1cccc2c(C(=O)[O-])c[nH]c12
",2.0401,0.821007579717,2.9688989877325374
"CCC[NH+]1CCC(NC(=O)N(Cc2ccccc2)Cc2ccco2)CC1
",2.4487,0.800289723881,3.282436574483904
"COc1ccc(-n2cc([C@H](C)Nc3nccc(C)n3)cn2)cc1
",3.15242,0.77323808292,2.6915379487882958
"C[C@@H](NC(=O)NCCc1cc(F)cc(F)c1)[C@@H](O)c1ccc(Cl)cc1
",3.582,0.7114640773800001,2.8802840102700884
"CSc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cc1
",3.5755,0.8581234126530001,2.8668011384469505
"O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CC[NH+](Cc2cccnc2)CC1
",1.8517,0.501274956911,3.2618429292285747
"Cc1ccc(S(=O)(=O)N[C@@H]2CCCNC2=O)cc1C
",0.86034,0.876614812289,2.598968286633225
"CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3ccc(F)cc3)n2)cc1
",4.1566,0.604635304887,1.972702736970355
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)/C=C\N(C)C
",3.4051,0.762044399651,2.8312915738343514
"C[C@@]([NH3+])(c1ccccc1Cl)[C@H]1CCOC2(CCCC2)C1
",3.5365,0.868970663788,4.300434530740452
"O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
",4.9044,0.562812315003,1.97211678765769
"COc1cc(Br)c2c(c1Br)[C@@H](N)[C@@H](C)O2
",3.0009,0.8480868578470001,3.7779206253388353
"COC[C@@]1(C)NC(=O)N(CN2CCc3c(F)ccc(F)c3C2)C1=O
",1.2373,0.8486399815469999,3.272875035748537
"[NH3+]C[C@]1([C@H](O)c2ccc(F)c(F)c2)CCc2ccccc21
",2.1243,0.8969209934799999,3.776552059170476
"CCOc1ccc(-c2nc(NC(=O)Cc3cccs3)sc2C)cc1
",4.75992,0.660531003641,2.0886548775686133
"N#CC1(NC(=O)[C@@H]2Cc3ccccc3O2)CCCCC1
",2.33278,0.897896368821,2.887349105037588
"COc1ccccc1NC(=O)N(Cc1ccccc1)Cc1ccccc1F
",5.0686,0.636636474307,1.802944305033288
"CCN1CC[NH+](Cc2ccc([N-]S(=O)(=O)c3ccc4c(c3)NC(=O)C[C@@H](C)S4)cc2)CC1
",2.6239,0.6703079767719999,4.717444525910394
"CS[C@H]1CC[C@@H](NC(=O)NNC(=O)Cn2nc(C)cc2C)C1
",1.11444,0.733264839268,3.4253434551466424
"COc1cc2c(cc1OC)N(CN1CCCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2=O
",2.8167,0.626128638404,2.525433854762668
"O=C1CC[C@@]2(CCOC2)CN1Cc1ccccc1OC(F)(F)F
",3.1143,0.844166723638,3.5039885183628456
"Cc1ccnc(NC2(CC(=O)[O-])CCC2)n1
",0.25962,0.805923277731,3.183791831991689
"COC(=O)[C@H](Oc1ccc2c(C)cc(=O)oc2c1)c1ccccc1
",3.3945199999999995,0.532722871176,2.548763702963676
"Cc1csc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)n1
",2.62242,0.935690824,2.1097964163304765
"Nc1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2F)c(F)cc1F
",3.7336,0.8434225319130001,3.3190845544981027
"Cc1ccc(O[C@@H](C)C(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1
",3.4804,0.765406735939,2.7716008609292078
"C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)C2CCCCC2)c1
",3.9079,0.551340603041,2.089131583124201
"O=C1OC(c2ccccc2)=N/C1=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.5051,0.387619378026,2.3492052021800625
"CCN(CC)C(=O)C[C@H](C[NH3+])Nc1cccc(Cl)c1
",1.6209,0.80619053389,3.2361336712486093
"Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)C4CC4)CC3)nn2)cc1
",1.70652,0.914474428424,2.2162315684657408
"CCN(CC)S(=O)(=O)CCNC(=O)c1nccc2ccccc12
",1.6362,0.841114344314,2.282058763358449
"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1
",3.451,0.773523325354,2.467478482920177
"O=C(N[C@@H]1C=C[C@H](CO)C1)C1(c2cccc(Cl)c2)CC1
",2.4248,0.8371879471420001,3.5015897304977823
"Cn1c(Cl)cnc1C[NH+](CCO)CCCO
",-1.1669,0.600869421954,4.730272525288669
"O=C(Cc1c(F)cccc1F)N1CCC[C@H]([NH+]2CCCCCC2)C1
",1.9572,0.900991592741,3.8932054401267684
"CCCC(=[NH2+])Nc1cc(OC)ccc1F
",1.2039,0.5875714678899999,2.7140929687101085
"Cc1ccc(C(C)(C)CN(C)C(=O)[C@@H]2CCO[C@@H]2C)cc1
",3.1560200000000003,0.840067423953,3.387534588505549
"C[NH2+]Cc1c[nH]nc1-c1ccc(Cl)c(Cl)c1
",2.0767,0.872009309163,3.5942007830406397
"CN([C@@H](C[NH3+])c1cccs1)[C@@H]1CCSC1
",1.4684,0.8765981180769999,4.1935421548558285
"O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",0.0779,0.837856219659,2.5471104023444635
"CC(=O)N1CCC[C@H]1C(=O)NCc1ccc[nH+]c1N1CCCCCCC1
",1.8983,0.898266377425,3.5169134834599434
"CC(C)=C/C([O-])=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1
",1.0085,0.358891096882,2.991482789678363
"O=C1CCC[C@H]1CCS(=O)(=O)c1ccc(F)cc1F
",2.4978,0.7989476529899999,2.8848993517219816
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)N[C@](C)(CO)C1CC1
",3.66822,0.805823778831,3.2853800989512045
"NC(=O)[C@@H]1COCCN1C(=O)c1cnn(-c2ccccc2)n1
",-0.4064,0.8610756624860001,2.933885768765455
"C[NH+](Cc1csc(-c2ccccc2)n1)Cc1nc(-c2cnccn2)no1
",1.865,0.565288753921,3.669345347595806
"CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nnc(C3CCC3)s2)[C@H]1c1ccc2c(c1)OCO2
",4.0835,0.6045987762899999,3.36269865314761
"O=C(C[NH2+]C[C@@H]1CCC[NH2+]C1)c1ccccc1F
",-0.4548,0.711315422545,4.63684334898228
"CCOC(=O)[C@@H](CC)c1nnc(C)n1C(C)C
",2.22412,0.7411537830920001,3.0585727296829917
"Cc1ccnc(C(=O)c2ccc(OC(C)C)cc2)c1
",3.40822,0.770033836803,1.9198547490397555
"C[C@@H](C(=O)Nc1cccc2ncccc12)[NH+]1CCCSCC1
",1.5836,0.911847414784,4.076090767567827
"Oc1cccc([C@@H](O)CNCc2ccncc2)c1
",1.6104,0.7538437212360001,2.441386544248552
"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1cccc(-n2cnnn2)c1
",3.03012,0.750206517548,2.5600199625672904
"Cc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
",4.18372,0.447094256807,2.008612685646824
"COc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1C
",4.03282,0.605848379733,2.234115661697466
"O=C(Nc1cccc(COCC2CC2)c1)C(=O)NC1CCCC1
",2.6105,0.790515460113,2.065528584162644
"CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccc(O)cc1
",3.3259,0.657399814114,2.939300186550536
"CCOC(=O)[C@H](Oc1ccc2c3c(c(=O)oc2c1C)CCC3)c1ccccc1
",4.27332,0.469878208683,2.844910038658945
"CC(C)C1(CNC(=O)NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)CC1
",0.9401,0.602433310053,4.621447487905469
"CCc1nn(C)cc1CNC(=O)N1c2ccccc2C[C@H]1C
",2.6433,0.943505539192,2.9426040955999118
"CN1N=C(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2c(F)cccc2Cl)CCC1=O
",0.294,0.7479233188689999,4.3002187975499035
"O=C1C[C@@]2(CCS(=O)(=O)C2)[C@H](c2ccccc2F)C(=O)N1
",0.7607,0.789588460539,4.156735537408991
"C[C@@H](C(=O)Nc1ncccn1)N1CCC[C@@H](C[NH+]2CCCC[C@H]2C)C1
",0.9729,0.8460832019169999,4.462567396026514
"C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12
",3.3508,0.596873720362,4.1111763628734
"Cc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1
",1.90972,0.8621587792219999,2.2808971719096576
"O[C@@H](CN[C@@H]1CCSc2ccc(Cl)cc21)c1ccncc1
",3.5951,0.8807127735349999,3.1765335796783107
"CCN(Cc1ccccn1)C(=O)N[C@H](C)c1noc(Cc2ccccc2)n1
",3.3481,0.681133449938,2.8518923463668475
"Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]C1CC1
",3.35172,0.7451687847130001,3.0599610953315715
"O=C(COc1ccc(I)cc1)c1c([O-])c2ccccc2oc1=O
",2.7329,0.366064436476,2.600399181257858
"C[C@H](C[NH+]1CCC(N(C)c2cccnn2)CC1)c1cccc(Br)c1
",2.5263,0.850779581914,4.146814804675263
"C[C@@H]1CC[C@H](CO)CN1c1ccc2nnc(-c3ccccc3F)n2n1
",2.5276,0.791633607311,3.24840951194233
"CCc1ccc(NC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1F
",2.4290000000000003,0.922829978691,2.8016979665676547
"CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
",4.41258,0.697416974201,2.82235089510556
"C[C@@H]1Cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O
",2.4207,0.872922134448,2.7108365226359226
"CCSc1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1
",5.0668,0.6270894381750001,2.3129568210027767
"CCc1ccc(C[C@H](C[NH3+])c2cccc(Cl)c2)s1
",3.5321,0.8475124124369999,3.3216958724768846
"Nc1nn2c(=O)c(-c3cccc(F)c3)c([O-])nc2s1
",0.6129,0.715792419208,3.0833862439599318
"C=C1c2ccccc2C(=O)N1CC(=O)N(C)[C@@H]1CCc2ccccc21
",3.259,0.851343049225,2.775670883477368
"Cn1nccc1CNC(=O)NC[C@@H]1CCC[C@H]1O
",0.3803,0.740491697534,3.190750737956696
"O[C@H](Cc1cccc(F)c1F)c1ccc2c(c1)CCCO2
",3.5659,0.913496972658,2.6707797682746044
"C[C@@](O)(CNC(=O)NCc1cn2ccsc2n1)CN1CCOCC1
",0.2782,0.710242078257,3.2497726642070357
"Cc1cc2nc(C(=O)NCc3ccc[nH+]c3N(C)C)cc(C)n2n1
",1.15624,0.7905609899130001,3.4327760875721083
"COc1ccc(COC(=O)C2C[C@H](C)O[C@@H](C)C2)cn1
",2.337,0.792650671732,3.1316551151131677
"O=[N+]([O-])c1ccccc1OC[C@H]1CO1
",1.3724,0.41761818856,2.40476708856416
"C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C)OC(=O)[C@@H](C(C)C)[NH+]12
",1.8662,0.341511946205,5.638443766296028
"Cc1ccc(NCC(=O)NNC(=O)Cc2ccc(Cl)cc2)c(C)c1
",2.75884,0.725664587728,1.9059565697764729
"COc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1
",3.1093,0.879159530045,1.6878281592535664
"Cc1cc(NCc2n[nH]c(=O)[nH]2)n2c(nc3ccccc32)c1C#N
",1.6911,0.535655266793,2.9682267839231287
"COC(=O)c1ccc(/C=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
",2.9953,0.279208183867,2.15264072151148
"CC[NH+]1CCC[C@@H](CCNC(=O)c2cccc3c2OCC3)C1
",1.0562,0.8655351198029999,4.154611440644751
"CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)c1c[nH]nc1-c1ccccc1F
",3.3968,0.874723561989,3.670335171282989
"Cc1cc(NC(=O)CNc2ccccc2OC(F)(F)F)no1
",2.93222,0.879047705827,2.2108905703015114
"CC(C)(C)OC(=O)N1CCC[C@@H](NCC(=O)c2ccccn2)C1
",2.2534,0.8638912876620001,2.7576421227393464
"CCC[NH2+][C@H](CC(F)(F)F)[C@@H]1CCCc2cccnc21
",2.7959,0.880843796862,4.349080664563717
"Nc1cncnc1NCC1CCC1
",1.2708,0.739732223644,2.409667608636685
"CN(Cc1ccc(Br)s1)C(=O)NCc1cnn(-c2ccccc2)c1
",4.0379,0.671621777615,2.3167210983044004
"CCc1cc2cc(C)ccc2nc1SCC(=O)Nc1ccccc1OC
",4.84502,0.606382206053,2.0605016308358017
"COc1cccc([C@H](O)CN[C@@H](C)c2nc3ccc(Cl)cc3n2C)c1
",3.6195,0.687286368663,2.96335253392035
"CCc1ccc(N2C(=O)C[C@H](N3CCOCC3)C2=O)cc1
",1.2131,0.7941364802330001,2.5448928451976816
"Cc1ccncc1C(F)(F)F
",2.40882,0.569034237868,2.229037471575744
"CC(C)(C)C(=O)NCC/C([O-])=N/S(=O)(=O)c1cc(Cl)sc1Cl
",2.0548,0.621366492748,3.328899875405379
"COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc(OC)c1OC
",4.98692,0.366609561512,3.0462461066622124
"CC(=O)N[C@H]1CCC[NH+](C[C@H](O)c2c(F)cccc2F)C1
",0.1816,0.761710696438,4.4998051999366675
"N#Cc1ccc(OCCCS)cc1
",2.25698,0.588708204531,2.053473429842507
"Cc1ccsc1C(=O)[C@@H]1CCC[NH+](Cc2c[nH]nc2-c2ccc(F)cc2)C1
",3.26352,0.6527027916839999,4.399228764230927
"CCS(=O)(=O)N(c1ccccc1)C1Cc2ccccc2C1
",3.0101,0.86109804528,2.3283943896629378
"CCc1nn(C)cc1NC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
",2.9582,0.900524542305,2.7678372292880096
"COc1cc(CN(C)C2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OC
",0.7209,0.627387476145,3.4260298828639435
"Clc1ccc(-c2cnn3cnnc3n2)cc1
",1.8397,0.645621841345,2.463749784677301
"O=C1NC(=S)S/C1=C\C=C/c1ccccc1
",2.7316,0.6401227910849999,2.469371886719569
"Cc1ccc(NC(=O)Cn2ncc(=O)c3ccccc32)cc1C(=O)N(C)C
",2.04542,0.771397383849,2.1696730387610987
"C[C@H](CNC(=O)NNC(=O)Cc1ccncc1)Oc1ccc(Cl)cc1
",2.0754,0.688797364063,2.62216579138636
"Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)s1
",1.80892,0.851316961065,2.1203356892906413
"CCc1n[nH]c(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)n1
",0.6363,0.8746400619589999,2.8791185925942333
"CCOC(=O)C1CCC([NH+]2CCC(c3nc(C)no3)CC2)CC1
",1.26222,0.855225281635,3.7685320806661418
"CC[C@@H](C)NC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1
",1.2877,0.846035056658,4.317377157010375
"N#Cc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1
",4.34468,0.503216556492,2.2560650150924584
"CCOc1nnc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1
",2.6728,0.800116919514,2.53926965437816
"CCCN1CCN(C(=O)c2ccc3c(=O)n(C)cnc3c2)[C@H]2CS(=O)(=O)C[C@H]21
",0.2669,0.746427711146,3.3660606429135567
"C[C@H](SCCC(=O)Nc1ccccc1Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
",5.721,0.3612150620440001,3.092017532995653
"CSc1nsc(NC(=O)C2CCN(C(C)=O)CC2)n1
",1.457,0.863900137475,2.4268904529584803
"CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2c2nnc3ccccn23)c1
",3.3009,0.7231060824590001,2.708379329613788
"Cc1ccc(C)c(OC[C@@H](O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C
",3.71366,0.6926266181980001,2.9798768877713706
"O=C(c1ccc(O)cc1O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
",1.5185,0.74262364787,3.521901759671102
"Cc1nc(-c2cc[nH]n2)cn1Cc1c(Cl)cccc1Cl
",3.93672,0.76956783853,2.9257441354724083
"CCOC(=O)[C@@H]1CCCN(Cc2cnc(N3CCOCC3)nc2)C1
",1.0883,0.7565866406820001,2.714771699085201
"NC(=O)c1ccc(Cl)cc1OS(=O)(=O)c1cccc2ccccc12
",3.3598,0.708077754678,2.0564601289039106
"CCOc1ccc(N2CN(Cc3ccccc3)CNC2=S)cc1OCC
",3.5957,0.731085427059,2.3772153356175068
"NC(=O)[C@@H]1CCC[NH+](Cc2cc3n(n2)CCN(C(=O)N2CCCC2)C3)C1
",-0.8053,0.772570663876,4.414630611383193
"CSc1ccccc1C(=O)N(C[C@H]1CCCO1)c1nc2ccc(F)cc2s1
",4.9831,0.5407799716489999,2.8388751866035338
"Cn1ccnc(NC(=O)[C@H]2C[C@H]2c2cccc(Cl)c2Cl)c1=O
",2.8293,0.929594633727,3.151507389572872
"CSc1ncc(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccccc1
",2.7854,0.630584523366,2.3205408779959957
"NS(=O)(=O)c1ccc(C(=O)N2CCCCc3ccccc32)cc1F
",2.4562,0.904663898177,2.0915404962977124
"Cc1cc([C@H](O)c2ccc(F)c(F)c2)c2ccccc2n1
",3.90312,0.748717863455,2.5185213980008108
"O=C(NCCCN1CCOCC1)Nc1ccccc1Oc1ccccc1Cl
",3.9761,0.678609318477,1.9969279092576908
"Cc1n[nH]c(C)c1NC(=O)N[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1
",4.71534,0.607832305103,2.534342887042662
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N(C)[C@@H](C)c1ccccc1
",3.4688,0.875498362894,3.667896077054476
"CC[NH2+][C@H]1CCC[C@@H]([C@H](C)CC)C1
",2.1746,0.6916601034350001,4.817338199539852
"CN(CCCn1cc[nH+]c1)C(=O)[C@H]1CCCN(C(=O)C2CC2)C1
",0.7993,0.791221385948,3.7644123113488135
"O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCc1cccnc1
",3.9512,0.6473493639760001,2.1232201909958337
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cc(C)nn2Cc2ccccc2)cc1
",3.34004,0.628006611754,2.6304319493469315
"CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1C(=O)N1CCOCC1
",-0.6578,0.704450606476,4.637337544161992
"CCC(=O)Nc1ccc([C@H](C)NC(=O)NCc2scnc2C)cc1
",3.3604199999999995,0.7356497087489999,2.6437749105006514
"O=C(NN1CCOCC1)[C@H]1C[C@@H]1c1ccccc1F
",1.2926,0.904447256738,3.0715908206888045
"C[C@@H](Oc1ccc(Cl)cc1C(N)=O)c1nc(-c2cccs2)no1
",3.6904,0.737151156355,2.8001320746624234
"CC(C)[C@@H](C(=O)N(C)[C@@H](C)Cc1cccs1)C(N)=S
",2.6958,0.817841159886,3.489425450059435
"CC1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1
",2.016,0.8692415473180001,2.5582901684177792
"CCOc1ccccc1/C=C1\Oc2c3c(cc(C)c2C1=O)OCN(C1CC1)C3
",4.32422,0.7118293593089999,2.8562863908165084
"COc1ccc(Cl)c(NC(=O)[C@@H]2CC(O)=Nc3nncn32)c1
",2.1116,0.904652959126,3.2296839963443293
"COc1cc(OC)c(NC(=O)Cc2cccc3ccccc23)cc1Cl
",4.6916,0.689762372425,1.8366573033489075
"C#CCN1CCN(C(=O)CN2CCCc3ccccc32)CC1
",1.2166,0.7944443532790001,2.256800039879065
"Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)Cc3cccs3)ccc1O2
",4.6200199999999985,0.69140892779,2.271011875923936
"CS(=O)(=O)N1CCN(C(=O)CCc2nc(-c3ccccc3)no2)CC1
",0.773,0.790415614646,2.1010427854724174
"Cc1nsc(N2CCCN(Cc3c(C)nn(CCO)c3C)CC2)n1
",1.36446,0.887580688407,2.657703618469656
"C[C@H]1Cc2ccccc2N1C(=O)NCCNC(=O)c1ccccc1
",2.5772,0.847660643448,2.38974992173212
"O=C1COc2cc(C(=O)N3CCC[C@H]3c3ccncc3)ccc2N1
",2.3898,0.921375973601,2.7703521386456416
"CCCCn1nccc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
",2.0757,0.904946155373,3.4753428612402852
"O=C(/C=C/C1CC1)NCCc1cc(Cl)c2c(c1)OCCO2
",2.7361,0.846615641674,2.5357566973552466
"Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)C[C@@H]1C(=O)NCC[NH+]1C(C)C
",0.1885,0.5879232243460001,4.250735790842551
"O=C1CCCC[C@H]1CN1CC[NH+](C[C@@H]2CCCCC2=O)CC1
",0.7055,0.845937539306,4.46748908487552
"C[C@@H]1CCCCN1S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1
",3.6667,0.65714130033,2.928912904381068
"COc1ccccc1CCNC(=O)Nc1c(C(C)(C)C)[nH+]n(C(C)(C)C)c1N
",3.3097,0.720217917933,3.186739852354972
"COc1ccc(NCC(=O)N(C)C)cc1Cl
",1.8487,0.882078717785,1.856129512915416
"Cc1nc([C@H]2CCCN(C(=O)CN3CCOCC3)C2)ncc1C(=O)Nc1ccccc1
",2.07552,0.7957405885150001,2.77232215913714
"O=C(CSc1nnc(NC2CCCCC2)s1)Nc1nnc(-c2ccccc2)o1
",4.0635,0.535064202176,2.382552122975916
"O=C(NCCC1=c2ccccc2=[NH+]C1)C1=CC[C@H](NC(=O)C2CC2)S1
",-1.0695,0.639470741803,4.411233153249848
"Cc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)Nc2cccc(C)c2C)cc1
",3.26346,0.8600751476109999,3.3871735981900697
"Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc12
",1.32562,0.612480473842,2.939200471073063
"C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCNC(=O)C1
",-0.569,0.652339314558,2.8844049375207987
"CC(C)(NC(=O)c1cc(C2CC2)on1)c1ccc2c(c1)OCCO2
",2.9883,0.924359718598,2.6165622157547244
"Cc1ccc(C)c(-c2cc3c(N4CCC(C(=O)NCc5ccc(F)cc5)CC4)nccn3n2)c1
",4.68504,0.451604347953,2.458908878922232
"Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1cc(Cl)ccc1O[C@H]2c1ccco1
",4.73152,0.354911985075,3.331067336419298
"COc1cccc(CN(C)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1
",3.5801,0.584706849477,2.320138275771802
"Cc1ncccc1CN(C)[C@H]1CCC[C@@H]1S(C)(=O)=O
",1.78752,0.850624747627,3.3940502666274823
"Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C3=O)o1
",4.54542,0.622792985888,3.1583706459442045
"Cc1cc(C[NH2+][C@H](C)c2cccc(OCC(=O)N(C)C)c2)c(C)o1
",2.18804,0.8485016209080001,3.577467343440845
"COc1cccc(NC(=O)C(=O)NC2CCCCC2)c1
",2.0826,0.8341124802869999,1.7751190342578358
"Cc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2
",2.0352,0.702183476476,3.9055088830320814
"CN[C@@]1(C#N)CC[C@@H](Oc2ccc(C(C)(C)C)cc2C)C1
",3.7056,0.895351328591,3.4853613091533213
"CC(C)Cc1cc(C(=O)N2CCc3ccccc3C2)no1
",3.0716,0.859482500729,2.2377182358167858
"Cc1ccc([C@@]2(C)NC(=O)N(C[C@H](O)c3cc(C)ccc3C)C2=O)cc1
",3.11246,0.820189686139,2.960558810733138
"C[C@H]1CC[C@@](C#N)([C@H](O)c2cccc(C(F)(F)F)c2)C1
",4.06878,0.856041972255,3.7869962962045136
"[NH3+]Cc1c(OC[C@@H]2C[C@H]3CC[C@@H]2C3)ccc2ccccc12
",3.3967,0.898390339058,4.315684402800842
"Cc1nc(N)sc1SCc1ccc([N+](=O)[O-])c(F)c1
",3.37332,0.521244555854,2.557305748258246
"Cc1csc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3nc(C)cs3)C2)n1
",3.96604,0.545317250857,3.2825558204283496
"CCCc1nc(CN(C)[C@@H](C)Cc2cccs2)cs1
",4.2201,0.7295190173899999,2.9521263734182326
"O=C(Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1)[C@H]1CCCO1
",3.3943,0.858510152001,2.5074263063698443
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc2cnccc12
",2.8181,0.790933994897,2.78790003867454
"Cc1ccc(NC(=O)c2ccc(SCC(=O)[O-])c([N+](=O)[O-])c2)cc1
",1.99752,0.489136983008,2.3437712655284795
"O=S(=O)(c1c[nH]c2ncccc12)N1CCN([C@@H]2CCCC[C@H]2O)CC1
",1.1727,0.8640738066470001,3.1953037427115603
"O=C(NC1CCN(C(=O)c2cccs2)CC1)c1ccc(F)cc1
",2.9218,0.931236562402,1.8737782345122973
"COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1OC
",4.138,0.568251568507,2.0258216661337265
"C1CCC(SCc2noc(C[C@H]3C[NH2+]CCO3)n2)CC1
",1.1402,0.894195475195,4.173485789387719
"COc1ccc2oc(C[NH+]3CC[C@@H](S(=O)(=O)NC(C)C)C3)cc2c1
",0.9264,0.822289138862,4.324636286414718
"CC(C)CC[NH+](C)[C@H](C)c1nc(C(C)(C)C)no1
",1.9889,0.8782022903290001,4.475404921070203
"Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2C
",1.854,0.497907649333,2.536040043471642
"O=C(NCc1ccc(F)cc1)NOCc1ccccc1
",2.7567,0.819135475477,1.8046959014922344
"CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cnn(-c2ccncc2)c1C
",4.37412,0.637920459638,3.1686694529069817
"CC(=O)CCc1ccc(O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1
",3.6704,0.80681144222,2.924254789686371
"[O-]c1nc(SCC2CCOCC2)nc2c1cnn2-c1ccccc1
",2.4078,0.535806882391,2.8835502471102785
"C#CCN(CC#C)C(=O)CCc1nc2ccccc2s1
",2.3239,0.789649324832,2.7209036496424486
"N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc2cc(Cl)ccc2s1
",4.92208,0.367911342342,2.391490542204602
"C#CCN(C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)[C@H]1CCS(=O)(=O)C1
",1.9394,0.781023068194,3.8790597742311017
"Cc1cccc2nc(C(=O)N3CCC[C@@H](C(=O)c4ccc(Oc5ccccc5)cc4)C3)cn12
",5.17012,0.387164595163,2.7586902701636333
"COc1ccc(C(=O)NNc2ccc(-c3ccccc3)nn2)c(O)c1
",2.6147,0.6180432922510001,2.116476236176643
"CC[NH2+]Cc1cnn(-c2ccc(C)cc2C)c1C1CC1
",2.44984,0.8891550638789999,3.2218581030837457
"CN(CC[NH+]1CCCC1)C[C@@H](CS)C(C)(C)C
",1.189,0.688991724333,5.073670990552556
"Cc1ccc(-n2nnc(C(=O)N(C)c3ccccc3)c2C)cc1
",3.16074,0.736175445706,2.042166991908747
"Cc1cnn(C)c1C(=O)Nc1nc2c(Br)cccc2s1
",3.35302,0.7558936405239999,2.4747789822046258
"Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)N2CCc3ccccc32)no1
",1.87562,0.858008174554,2.9237981323547326
"CCN(CC)c1ccc(/C=N\Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc1
",4.10672,0.377818634668,2.6532827583378773
"COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1
",1.8461,0.484497718535,3.37174416248108
"C[C@H](NC(=O)NCCc1ccccc1F)C(=O)[O-]
",-0.1942,0.787495697425,2.8247040542111166
"CCc1nc(CN2CCN(Cc3cnc(N(C)C)s3)CC2)no1
",1.4723,0.799264275127,2.603248164582224
"CCO[C@H]1C[C@H]([NH+](C)CC2=CCCOC2)C1(CC)CC
",1.8316,0.724934192562,5.168473036131252
"Cc1cc(C)cc(O[C@@H](C)C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)c1
",3.42574,0.704946350042,3.062410312671526
"COc1ccc([C@@H](NC(=O)N2CC[C@@H]3OCCC[C@@H]3C2)C2CCOCC2)cc1
",3.3734,0.8426096101080001,3.445728883499505
"Cn1ncnc1CNC(=O)N1CCC[C@@H](C[NH+]2CCCCCC2)C1
",0.1956,0.8464458339640001,4.0778938968874
"COc1ccc(CC(=O)Nc2ccc([C@H]3C=c4ccccc4=[NH+]3)cc2)cc1
",1.112,0.728230526687,3.2461291301283652
"C[NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",-0.9259,0.5633257078289999,6.311920010938863
"COc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(C(=O)[O-])c1
",1.8025,0.881126626965,2.402962143180087
"Cc1ccc(C[NH+]2CCC(c3nc(N(C)C)ncc3-c3cccc(C(N)=O)c3)CC2)cc1C
",2.88784,0.608106101849,3.451823675671072
"CCCNC(=O)Cn1c([O-])c2[nH]cc(-c3ccccc3)c2nc1=S
",2.36069,0.6982997829109999,2.8849800890578905
"Cc1nn(C)c(Oc2cccnc2)c1CN1CCCC[C@H]([NH+]2CCCC2)C1
",1.94902,0.8789068438200002,4.070790279105968
"FC(F)(F)c1cccc(-c2noc(-c3cc(C4CC4)[nH]n3)n2)c1
",4.0229,0.762796026576,2.4856997729738346
"CCOC(=O)[C@]1([NH2+]C(C)C)CC[C@H](Sc2ncccn2)C1
",1.3949,0.641836187144,4.400724940526409
"C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cnc(Nc3ccccc3)nc2)C1
",0.3318,0.735687294161,3.5045679034183617
"Cn1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)n1
",1.9166,0.688252045759,2.3218520395163478
"Cn1ccc(C(=O)NCc2ccc(C(=O)[O-])cc2)cc1=O
",-0.3212,0.862596923874,2.3992892437743443
"C[C@@H]1CCc2sc(C(=O)OCc3nc4ccc(Cl)cc4n3CCO)cc2C1
",4.2253,0.620420948856,2.996027234555584
"Cc1cn2c(=O)c(C(=O)N3CCC[C@H](n4cccn4)C3)cnc2s1
",1.73822,0.715802577058,3.2461505906284414
"CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H](C)c2ccc(OC)cc2)C1
",1.3389,0.8571427302600001,3.1433977740142454
"COCCCOc1cccc(NC(=O)N2CCC([C@H](C)O)CC2)c1
",2.7266,0.7475160409530001,2.583110309298519
"CCOc1ccc2ccccc2c1CNc1nnn[n-]1
",1.9928,0.766441818649,3.158018533331464
"COc1cccc([C@@H](Nc2ccc3nnnn3n2)c2[nH+]ccn2C)c1
",0.882,0.589601042669,3.9464253292245575
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H]1CSC(=O)N1
",2.0686,0.910535567759,3.527507129230358
"CC(C)[NH+](CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1)C(C)C
",1.4182,0.7747315893819999,3.181482674303732
"CCc1ccsc1CNC(=O)NCc1ccc(N2CCCCCC2)[nH+]c1
",3.5044,0.7956536632350001,3.3272379914879524
"Cc1cccc(CS(=O)(=O)c2ccc(C(=O)[O-])cc2F)n1
",0.8665200000000001,0.848964496702,2.7112492884483643
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)C(=O)N(C1CC1)C2=O
",3.22662,0.669866178648,2.266630880768208
"CCC1([C@@H]([NH3+])c2sccc2C)CCCC1
",3.3099199999999995,0.801235982329,3.8975142117012975
"Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1
",4.01786,0.887220118335,2.136215656868769
"CCOC(=O)CC1(c2ccc(C)cc2)C(=O)c2ccccc2C1=O
",3.26522,0.629574453319,2.324151747732841
"COC(=O)[C@H](Nc1ncnc(OC(C)C)c1N)C(C)C
",1.4555,0.7693326458419999,2.9582734381540465
"CCC1(CC)CCN(c2nc(Cl)nc(-n3cncn3)n2)C1
",2.1222,0.8645285287960001,2.9944105435090917
"CCC[NH2+][C@@H]1CC[C@H](Cc2[nH+]ccn2CC)[C@@H]1C
",1.2527,0.799202315036,5.8691935135319895
"CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccccc1F
",3.8687,0.63902597437,2.441194691692848
"COc1c(C[NH2+]CCc2nc(C)cc(C)n2)c(C)nn1C
",0.45006,0.80073919406,3.552513912209357
"O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1cnccn1
",0.1407,0.7512248706199999,3.305206346819425
"C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccncc1
",2.4763,0.879264988898,2.4905408453235776
"COc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1
",0.2058,0.881853886996,1.9382413963547047
"CSC[C@H](C)NC(=O)C(=O)Nc1ccc2nc(C)sc2c1
",2.41092,0.8479062446100001,2.876781969866116
"O=C1CN(CC(=O)N2CCC(c3[nH+]ccn3Cc3ccncc3)CC2)C(=O)N1
",0.0033,0.755731578749,3.4015254933806123
"C=CCOC(=O)COc1cc(C)c2c(c1)O/C(=C\c1cccc(Br)c1)C2=O
",4.48172,0.368340474803,2.6250599699351884
"O=C1CCCN1c1ccc(OCc2ccc3c(c2)OCO3)cc1
",3.1211,0.858856762069,1.969161266186504
"O=C1CN(C(=O)c2cncs2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1
",2.6506,0.5671945818999999,3.0772845429072166
"Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccccc3)SC2=S)n1
",3.32174,0.6697970605610001,2.4869587078850763
"CCS(=O)(=O)NCCNC(=O)c1cnn(-c2ccccn2)c1C
",0.24482,0.7214035319769999,2.349117417204603
"CCOc1ccc(/C=C2\C[NH+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1
",1.956,0.729692564514,3.852748344618527
"CC(=O)Nc1ccc(NCC(=O)NCc2cccs2)c(C(F)(F)F)c1
",3.4536,0.712915855857,2.2012351826649357
"COc1cccc(Cl)c1C[NH+]1CCC(C(=O)N(C)C(C)C)CC1
",2.0103,0.894553078933,3.5311397729738343
"Cc1nnc2n1CCC[C@H]2NC(=O)[C@@H]1Cc2ccccc2O1
",1.54132,0.921384602979,3.276272017567828
"OCC1(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)COC1
",0.0494,0.829192625336,3.6064728512014015
"CCN(Cc1ccccc1C)C(=O)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2
",3.61862,0.826180093066,2.7849826764820764
"O=C(Nc1cccc(Br)c1)c1nc(N2CCCCC2)c2oc3ccccc3c2n1
",5.3811,0.438285172957,2.3936048310234885
"CN(CC(N)=O)C(=O)c1csc(/C=C/C(=O)[O-])c1
",-0.9315,0.729873699292,3.230922156761145
"O=C(NCCCNc1cccc[nH+]1)N1CCC[C@H]1c1cccs1
",2.9109,0.792957150777,3.7259804004542776
"Cc1ccc2oc(C(=O)N3CCN(c4ccccc4)C[C@H]3C)c(C)c2c1
",4.40054,0.659275133719,2.60340782025828
"Cc1ccc(-c2noc(CCCSc3nc(N)cc(N)n3)n2)cc1F
",2.86342,0.388461796082,2.561084172254649
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)Nc1nccs1
",0.1353,0.8340977857790001,3.828061641566962
"CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
",3.8082,0.742874701917,2.1507436387419414
"COc1ccc([C@H]2CCCN2C(=O)CNc2cccc(F)c2C)cc1
",3.91832,0.8655478793260001,2.4880219127298044
"CCc1cc(C(=O)c2ccccc2Cl)c(N)s1
",3.7771,0.8330264131649999,2.169398496734173
"C[C@H]1CCC[C@H](Nc2ncc(C(=O)[O-])cc2Cl)C1
",2.0891,0.914536582296,3.4860350094499086
"CCOc1cc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C[C@H]2CCCO2)ccc1O
",4.21362,0.583783364037,3.2429311385629607
"COc1ccc(Cl)cc1CC(=O)Nc1ccc(-n2nc(C)cc2C)nc1
",3.72734,0.721451968835,2.148693556903071
"Cc1cnn([C@@H](C)[C@H](C)[NH2+]Cc2cc(C)no2)c1
",1.20104,0.876455928699,4.451679624834523
"COc1ccc(-c2n[nH]cc2CN2CCN(CC(F)(F)C(F)F)CC2)cc1
",3.1033,0.7337114616339999,2.839187095441261
"CCc1ccc(NC(=O)[C@@H](C)Nc2cc(C)c(NC(C)=O)c(C)c2)cc1
",4.26334,0.6969194195209999,2.4555236763093475
"COC(=O)c1ccccc1N[C@@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",1.7796,0.836847780827,4.126074730745035
"CN(C)C(=O)N1CCC(C(=O)N2CCO[C@@H](CCc3ccccc3)C2)CC1
",2.2402,0.815326931938,2.7111309308592784
"Cc1ccc2c(CC(=O)OCc3nnnn3-c3ccccc3)coc2c1
",3.0028200000000003,0.5102929500600001,2.3234774651721626
"CN(C)C(=O)CN(Cc1nn(-c2ccccc2)c2c1CCC2)c1ccccc1
",3.4558,0.649376988137,2.399776775431894
"COc1ccc2cc([C@H](C)C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1
",4.9162,0.504410399365,2.8267192119527795
"Cc1ccc(CNC(=O)c2cc(C)oc2C)c(OC[C@H]2CCOC2)c1
",3.55016,0.850490617356,2.7805521402487643
"C[NH+](C)CCc1nnc(NC(=O)N2CCC(C(=O)NCc3ccco3)CC2)s1
",0.3784,0.629021461659,3.1198600446626634
"COc1ccccc1NC(=O)N1CC[NH+](C(C)C)CC1
",0.836,0.8739925075020001,3.173537498688141
"C[C@H]1CCc2nc(CN(C)[C@@H](C)CS(C)(=O)=O)sc2C1
",2.1328,0.8379660441760001,3.5501349685930226
"C[C@H]1C[C@H](C)CN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)C1
",2.7826,0.7638825444859999,3.1577078668846
"CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(Cl)ncn2)C1
",2.5513,0.8483085569230001,2.8397942509261807
"C[C@H]1CCCC[C@@H]1OCc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
",2.9266,0.68419411838,3.194526599035377
"C[C@H](c1ccccc1Br)N(C)/C([O-])=N/c1ncnn1C
",1.6184,0.635862762136,3.7748250201569498
"[NH3+]C1CCC(=CC[C@H]2CCCO2)CC1
",1.6664,0.675611727818,4.365588909894798
"Nc1c(N(Cc2ccccc2)C(=O)CC2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
",3.2806,0.588079327487,2.3006002039343976
"COC(=O)c1ccccc1NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1
",4.2423,0.588729900149,2.0799093659656687
"C[C@H](CCO)CNC(=O)N[C@@H](c1ccc(F)cc1)C1CCC1
",2.9846,0.717697587701,2.9568645144152437
"Cc1ccccc1[C@H]1C[C@H]1C(=O)NC1(c2noc([C@@H]3CCCO3)n2)CCCCCC1
",4.698919999999998,0.6924319742560001,3.7305065731783063
"Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@H]1CCCc2ccccc21
",4.29654,0.737646689276,2.505169483459941
"CC(C)C[NH+](CCc1cnn(C)c1)C1CC1
",0.6659,0.764039710235,4.445347000813144
"O=C([O-])C[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OCc2ccccc2)NC1=O
",2.0896,0.504753423665,3.5752738848127894
"NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
",3.8688,0.32181854662,2.012517279166857
"CCN(CC1CC1)C(=O)c1cc2c(C)cc(C)cc2[nH]1
",3.65684,0.879924498078,2.3212797114753543
"O=C(CSC(=S)N1CCCCCC1)NC1CCCCC1
",3.3294,0.7953288125939999,2.2228736203251245
"O=C([C@@H]1CCC[NH+](Cc2nc(-c3ccncc3)no2)C1)N1CCN(c2ncccn2)CC1
",0.0653,0.616628308878,4.032970767149478
"Cc1nn(C)c2nc(N(C)[C@H](C)c3ccon3)sc12
",2.52362,0.7348022396680001,3.6353250187980115
"NC(=O)c1[nH]c2ccc(Cl)cc2c1Cl
",2.5736,0.773254505177,2.2620753225342423
"CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)Cc1ccc(F)cc1
",4.9435,0.394950915708,2.4659833822945
"CC(=O)c1cccc(NC(=O)CN2C(=O)CCC2=O)c1
",0.9767,0.664286143267,1.88435551567116
"C[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)CNCC(F)(F)F
",-0.8218,0.764461867708,4.103612122379531
"O=C(CCn1cccc1)N1CCOCC1
",0.737,0.746341462324,2.2134680838388814
"COc1cccc(NC(=O)N2CCS[C@]23C(=O)N(Cc2ccc(F)c(F)c2)c2ccccc23)c1
",4.9539,0.548443504211,3.4089513896939305
"O=C(NNC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccco1
",3.5742,0.530560298351,2.4965964567271914
"Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2C)c(C)c1
",2.55284,0.761484403117,2.8717745259334246
"COc1ccc(-c2cc(=O)n(Cc3ccccc3)cn2)cc1
",2.9672,0.735140703294,1.7956538860329123
"CSc1cccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)c1
",4.4083,0.636515937274,2.2113451991061317
"CC(=O)N(C)CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
",2.6089,0.824290400875,2.364275644226705
"CCc1cccc(C)c1NC(=O)N1CCO[C@H](c2ccccc2)C1
",4.16282,0.885017763537,2.5200362093575386
"C[C@@H](CCc1ccc(O)cc1)NC(=O)N1CCN(c2ccccc2Cl)CC1
",3.8985,0.7907641862829999,2.4668991626275094
"C[NH+]1CCN(CC[C@@H]2CCCCN2C(=O)c2ccc3c(c2)OCO3)CC1
",0.6304,0.871406837437,3.6524291190874734
"CCOC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CC[C@H](SC)C2)c1C
",2.82214,0.8116416977490001,3.2737843252601357
"CC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)c(Cl)c2)cc1
",3.9693,0.8252431619509999,1.6733645325892184
"Cc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)s1
",3.10222,0.917908902197,2.2463324695418585
"C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O
",3.8987,0.559520159987,3.239701534359209
"O=C(NCc1cc2n(n1)CC[NH2+]C2)c1csc(-c2ccccc2)n1
",1.0136,0.754662941038,3.2228492720290216
"COc1ccc(-c2nsc(NC(=O)[C@@H]3COc4ccccc4O3)n2)cc1
",2.9922,0.7535056794570001,2.7179303336623715
"COc1ccc2nc(NC(=O)COc3ccc(Br)c(C)c3)sc2c1
",4.39332,0.6525933181019999,2.0068671931302897
"Cc1c(C(=O)N2CCCCC[C@H]2C[C@@H](O)c2ccco2)cnn1C
",2.83002,0.928535006869,3.280211328624484
"COCCOc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1F
",3.11668,0.7071249090710001,3.1135437109934623
"O=C(Nc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(Cl)cc1Cl
",3.2078,0.869590720916,2.372864796392712
"CN1CC(=O)N(CC(=O)N2CCCC[C@H]2C(=O)[O-])C1=O
",-1.9886,0.592460161773,3.2738932252851565
"C[C@H]1CCC[C@](C[NH3+])(O[C@@H]2CCOC3(CCOCC3)C2)C1
",1.922,0.870987067657,4.979513741134759
"COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nonc1C(=O)[O-]
",-0.2686,0.7580732736329999,3.634030103508577
"C[C@@H](NC(=O)/C=C/c1ccccc1)c1nc2ccccc2n1Cc1ccccc1
",4.9752,0.45899561638,2.442764372531082
"CCc1ccc(C2=CCN(C(=O)c3cc(C)no3)CC2)cc1
",3.47492,0.8518786389030001,2.324545335208734
"CC[C@@H](C)[NH2+]CCc1nc2cc(F)ccc2n1C
",1.6168,0.8668631897069999,3.7419406507574267
"CCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCC1
",5.3069,0.65552846103,3.5900952309666376
"Cc1cc(C(=O)O[C@H](C)C(=O)NC(C)C)c(C)n1-c1ccccc1
",3.16404,0.845681800633,2.4338589518324536
"COc1ccc(S(N)(=O)=O)cc1NC(=O)Cc1ccc(Br)cc1
",2.2863,0.807613316788,1.8297749378089991
"Nc1nnc(SCC(=O)Nc2ccccc2I)s1
",2.4557,0.617064852393,2.2331593173946302
"CCCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",2.8068,0.859769225955,3.595157393978736
"CN(C(=O)c1cnc([C@@H]2CCCO2)s1)[C@H]1CCSC1
",2.5721,0.857987408664,3.75235585565384
"C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC([C@H](O)c2nccn2C)CC1
",0.64728,0.735112854761,4.251276444081441
"CN(Cc1ccccc1)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1
",2.7893,0.844727928115,1.9263596896486717
"CCc1noc(CN2CC[NH+](CCOC(C)C)CC2)n1
",-0.2425,0.773491683472,3.8478396820311134
"CC(C)C[NH2+]C[C@H](C)CCc1nc2ccccc2s1
",3.0844,0.817685274227,3.7012776554695157
"COC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC(C)(C)[NH2+]C2(C)C
",3.2286200000000003,0.782096300613,3.117401198929697
"Cc1cnc([C@@H](C)NC(=O)N2CCC(OCc3ccccc3)CC2)s1
",3.90332,0.8516424875040001,2.791104307096001
"CC(=O)c1ccccc1OCCN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O
",3.2239,0.5955994517700001,2.7746475421591583
"CC(C)(C)n1cnnc1SCc1nnc(-c2ccccc2Cl)o1
",4.0288,0.63837955082,2.70055586764839
"Cc1cc(C)nc(SCC(=O)N2CCc3ccccc3C2)n1
",2.77044,0.641862700202,2.1330288516922518
"C[NH+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2n[nH]c(=S)n32)C1
",1.98169,0.479374142089,4.182881624832084
"CCOc1ccccc1N1CCN(C(=O)N[C@H]2CCCc3c2cnn3C)CC1
",2.728,0.877499296267,2.8135687352401413
"CC(=O)NN1C(N)=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O
",3.12738,0.8047769572679999,3.2333691802810915
"CC(C)[C@H](NS(C)(=O)=O)c1ccccn1
",1.3279,0.854769425414,2.804752343569429
"Cc1nn(-c2ccc(-c3noc(C4CC4)n3)cc2)cc1C(=O)Nc1ccc(F)c(Cl)c1
",5.15292,0.44809345689,2.37849111618981
"Cc1c([C@@H](C)[NH2+][C@H]2CC(=O)N(C3CC3)C2)nnn1-c1ccc(F)cc1
",1.1025200000000002,0.894855800543,4.0306101163379315
"COc1ccc2cc([C@@H](C)C(=O)NC(C(N)=O)C(N)=O)ccc2c1
",0.4073,0.6779579492640001,2.754318596802868
"Cc1c(C(=O)Nc2nnc(C(F)(F)F)s2)cccc1[N+](=O)[O-]
",3.02582,0.6804493266580001,2.329991153796927
"CC[C@H]([NH2+][C@H](C)CC1CCOCC1)c1cc(F)ccc1F
",3.1845,0.844866811005,3.993701993981429
"O=C(CSc1nnc(NC(=O)c2cccs2)s1)NC[C@H]1CCCO1
",2.2392,0.5630659847649999,2.7776648858983872
"Cc1ccc(C)c(S[C@@H]2CCCC[C@@H]2C#N)c1
",4.47792,0.7335242241779999,3.2198056268370108
"Cc1nn(C)cc1[C@H](C)NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
",3.00122,0.8544215137639999,3.0440734179633377
"CSCCCNC(=O)Nc1ccccc1Cc1ccccc1
",4.152,0.724670717298,1.8635714341098344
"CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O
",4.6942,0.6631247523489999,2.133471944261512
"CCOc1ccc(-c2noc(CN3CCOC[C@H]3C3CC3)n2)cc1
",2.7461,0.807707583973,2.8017967540302564
"C[C@@](N)(C(=O)N1CCC[C@H](CNC(N)=O)C1)C(F)(F)F
",0.173,0.709373289564,3.4349292486719167
"C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(F)c(F)c1
",3.917780000000001,0.662698913342,2.652634889644577
"CCn1cc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c(=O)c2cc3c(cc21)OCO3
",2.5997,0.605368834222,3.034477331550935
"N#Cc1ccc(OCCNC(=O)NCc2ccnc(-n3ccnc3)c2)cc1
",2.01718,0.6288458327440001,2.3632901293161126
"COc1cc(NC(=O)c2cc(C)cc(C)c2)c(OC)cc1NC(=O)c1ccccc1
",4.82524,0.590211659992,1.8972295272436863
"Nc1cccc(-c2cc(C(F)(F)F)cnc2N2CCOCC2)c1
",3.1862,0.849975414758,2.3058403646898107
"COc1cc(S(=O)(=O)Nc2ccccc2O)c(OC)cc1C
",2.51862,0.824792663857,1.9977256648790649
"C[C@@H](Nc1nc2c(N)cccc2o1)c1cccnc1
",2.9781,0.6955520829299999,2.9439338326256936
"CCOc1cccc(CN2CCN(C(=O)c3c(F)cccc3F)CC2)c1O
",3.0271,0.8621261989460001,2.1235140185181827
"CCc1n[nH]c(S[C@H](C)C(=O)NCCOC)n1
",0.6103,0.563420927073,3.0736292272280004
"CCOc1ccc2[nH]c3c(N4C[C@@H](C)C[C@H](C)C4)ncnc3c2c1
",3.9921,0.7634371694490001,3.1752020329329618
"CC1(C)Cc2cccc(OCC(=O)Nc3c(F)cccc3F)c2O1
",3.6958,0.902393401124,2.23258113923686
"COc1ccc2nc(NC3CC[NH+](CCN(C)C)CC3)c(C)cc2c1
",1.57262,0.843098376927,3.491945494031464
"Cc1nc(S(=O)(=O)N2CC[NH+](C3C[C@@H](C)C[C@H](C)C3)CC2)cn1C
",0.44242,0.874051831928,4.642702793042417
"C[NH+](Cc1nc2ccc(F)cc2o1)[C@H]1CCSC1
",1.4871,0.92260054004,4.476439530159968
"Cc1cccc2c(=O)c(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c[nH]c12
",2.92112,0.78095049483,2.4079575946127143
"COc1ccc(C[NH+]2CCCCC[C@H]2c2ccc(C)s2)c(OC)c1OC
",3.78252,0.8076907808120001,4.112635842152424
"C[C@@H](CC(=O)Nc1nccs1)c1ccc(F)cc1
",3.4145,0.9004031640610001,2.439549266142043
"CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3CC(c4ccc(Cl)s4)=NO3)c2)n1
",3.8459,0.6243544376210001,3.272526101801104
"CCOC(=O)C1(C)CCN(C(=O)[C@@H](C)n2nc(C)cc2C)CC1
",2.25274,0.799783225317,3.0165309332232164
"Cc1oc2c3c(cc(C)c2c1C)OC(=O)[C@H](CC(=O)N1CCC2=NC=N[C@@H]2C1)[C@@H]3C
",3.47066,0.551352751773,4.6090455591922925
"CC(C)(C)c1ccc(=O)n(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)n1
",3.2252,0.8286435242100001,2.9142107906124832
"N#C[C@@]1(NC(=O)[C@@H]2C[C@H]2c2ccccc2C(F)(F)F)CCSC1
",3.32438,0.901744131249,3.7940985590433196
"CC[C@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NC1CCCCC1
",1.6545,0.716250548827,3.9030799558245914
"O=S(=O)(c1ccccc1)N(Cc1ccccn1)Cc1ccco1
",3.0657,0.689226259108,2.036218073777506
"C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cc2cc(Br)ccc2oc1=O
",4.3629,0.372917648653,2.205519148264555
"Cc1cccc(Cn2cc(Br)c(NC(=O)c3ccccc3C)n2)c1
",4.56304,0.685269942336,2.0050712655284784
"COc1ccc([C@H](NS(=O)(=O)c2cccs2)C2CC2)cc1
",3.1863,0.8750928755149999,2.5810590772706945
"CNc1nc([C@H]2CCCCN2CC(=O)N(C)C2CCCCC2)[nH+]c2c1CCN(C(C)=O)C2
",2.1601,0.7566451643600001,3.9132477380828363
"CC(/C=N/NC(=O)[C@H]1C=C(c2ccc(F)cc2)N=N1)=C\c1ccccc1
",4.2065,0.613043082712,3.385685175767636
"CCc1ccc([C@H]([NH2+]C)[C@@H](C)Sc2ccncc2)cc1
",3.0591,0.817871845137,3.772057775610566
"O=C(NNc1nc2ccccc2s1)Nc1ccc(-c2cc[nH]n2)cc1
",3.835,0.407544416378,2.5379566415820487
"CN(C)c1ccc(CNC(=O)[C@@H]2CC[C@H](C[NH3+])O2)cc1
",0.1583,0.8265976004369999,3.4916402799483315
"CCC(C)(C)C1CCC([NH2+]Cc2nc(C)cs2)CC1
",3.50992,0.8590877873080001,3.7278829057886673
"CCC[C@H]1C[C@@H]1NC(=O)NCc1cc(F)cc(OC)c1
",2.8221,0.8359015817290001,2.9939501700582216
"CCCCNC(=O)NCC(=O)N1CCCc2ccccc21
",2.0651,0.8187584333589999,2.0186605435090925
"CC(C)CC(C)(C)CNC(=O)N[C@H](C)c1nc(C(C)(C)C)no1
",3.7996,0.8084947350049999,3.234386690047039
"C[C@H](NC(=O)c1ccccc1)C(=O)N(C)[C@H](C)C1CC1
",2.0618,0.897203999609,2.7150195839776377
"CCCC[S@](=O)Cc1nc(-c2cccc(OC)c2)no1
",2.794,0.780458750072,2.822826153760188
"CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@H]2CC(=O)Nc1ccc(C)c(Cl)c1
",5.24972,0.5452158101169999,3.109567762998209
"Cc1cc(C[NH2+]C(C)(C)C)cc(C)c1O[C@H](C)[C@@H](C)O
",2.31344,0.87051479847,4.1112046924589
"C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
",4.1707,0.25675134779,2.3398619942266863
"CCc1nn(C)cc1CNC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1
",3.1649,0.87578930293,3.144299188783709
"C[NH+](C)CC(C)(C)CNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C
",0.4719,0.719381511213,5.244078632197514
"COc1ccccc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
",3.57562,0.7817586202269999,2.4164060391458
"O=[N+]([O-])c1cc(Cl)c(NC2CC2)c([N+](=O)[O-])c1
",2.7307,0.6570492774319999,2.3445927356867102
"COC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(c2cccc[nH+]2)CC1
",1.6976,0.619276705866,3.32918085558716
"Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1cnc3ccccc3n1)C2=O
",2.17292,0.7362870694660001,2.121003709837881
"C[C@@H](CC[NH2+][C@@H]1CCSc2ccc(Br)cc21)[S@](C)=O
",2.7065,0.8688783679209999,4.918291079557719
"CCCOc1ccccc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
",2.8679,0.892574438847,3.0748510960768
"CC(C)c1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc12
",4.1985,0.400711876954,2.516464076017371
"Cc1ccc2[nH]cc(CCC(=O)N(C3CC3)[C@@H](C)C3CC3)c2c1
",4.19842,0.81897813502,2.8774243342778085
"Cc1ccccc1[C@@H](CC(=O)N1CCC2=NN=C[C@H]2C1)c1ccccc1
",3.80592,0.805645343934,3.5139481903305607
"CC(C)[C@H](CNC(=O)NCCc1nnc2n1CCC2)c1ccccc1
",2.5058,0.81166456118,2.8648369994036944
"CC(C)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
",1.9837,0.542434953682,3.0994824504147185
"Cc1ccccc1-c1cc(NC(=O)[C@H]2C[C@@H]2C)n(C)n1
",2.99002,0.921317348233,2.8628599103179635
"CCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1
",4.2904,0.566806537878,3.2546252870369714
"CS(=O)(=O)Cc1nc(CN2CCO[C@@H](C#N)C2)cs1
",0.41208,0.818070653785,3.459319503558535
"CCCC/[NH+]=C/c1ccc2oc(C(=O)OCC)c(C)c2c1Cl
",2.87092,0.501388332284,3.445325122634424
"O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCc1ccccc1Cl
",5.2753,0.516916990236,2.227975786575604
"N#Cc1cccc(OCC[NH+]2CCC(c3n[nH]c(C4CC4)n3)CC2)c1
",1.39508,0.8430834323309999,3.702160403721426
"COc1cccc(CNC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c1
",4.5416,0.510460786344,2.774276909839747
"COc1cc(-c2noc(CN(CCc3ccccc3)C(C)=O)n2)ccn1
",2.7314,0.646981165031,2.305571643309815
"CCCN1CCN[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O
",2.5015,0.92172965556,2.758167068921896
"COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N(C)c3ccccc3)n2)cc1
",3.6239,0.6556425518819999,2.757100127950588
"C#Cc1cccc(NC(=O)N[C@@H](CO)Cc2ccccc2)c1
",2.393,0.74184554365,2.4952923621720497
"COC(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C)C2
",2.4809,0.7989101707520001,3.4580043763510133
"Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccccc1OCC(C)C)CC(O)=N2
",4.08524,0.491627394933,3.537572674684696
"CC[C@](C)([C@@H](N)c1cccc(OC(C)C)c1)[NH+](C)C
",1.7868,0.82886983039,4.000672526982512
"CC1(C)OC(=O)C(=CNc2ccccc2C(=O)[O-])C(=O)O1
",0.182,0.492904275334,2.9616509078815625
"O=C(Oc1ccc2oc3c(c2c1)CCCC3)[C@@H]1COCCO1
",2.6324,0.6282138755650001,3.0987173156800787
"C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]
",-0.8967,0.758417771514,2.7221877281848137
"Cc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1
",3.12872,0.493029806026,3.4554687416970893
"CCCC[C@H](C(=O)[O-])[C@@]1(O)CCCc2ccccc21
",1.7668,0.8848085912029999,3.656400869507911
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)cs3)CC2)cc1
",1.92082,0.881428061975,2.0973391482645543
"O=C1[C@@H]2N=NC(=S)N2C=CN1c1ccc(F)cc1
",2.0223,0.730985939941,3.785313972024396
"O=C(NCCOc1cccc2ccccc12)NC[C@@H]1CCC[C@H](O)C1
",3.0689,0.698313850323,2.8204364086757323
"Cc1cc(NC(=O)c2ccc(S(N)(=O)=O)c(F)c2)ccc1OC(C)C
",2.82102,0.844228672718,2.041131144328192
"COc1cccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1F
",3.9848,0.722977228857,2.032857303348907
"CCc1nn(C)cc1NC(=O)C(=O)NCCCN1CCCCCC1=O
",0.8299,0.5965469052929999,2.5914074999129055
"O=C(Nc1cc(Cl)ccc1N1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.977,0.746979663048,2.0143930030782218
"N#C[C@@]1(NC2CC2)CC[C@H](N2CCn3cnnc3C2)C1
",0.6605800000000001,0.890841054165,3.979827187867999
"O=C(CCCNC(=O)c1ccco1)Nc1cccc(C2SCCS2)c1
",3.9069,0.693432280398,2.409272943236706
"CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1
",1.9321,0.793005310298,2.8030385029149905
"O=C(Nc1cccc2cccnc12)c1ccccc1
",3.4871,0.737212524347,1.5364651523157278
"CC[NH2+][C@@](C)(CO)C[C@H](C)[NH+]1CCC(C)(C)C1
",-0.5859,0.598356206745,6.130331185217735
"O=C(c1cn(Cc2ccccc2)nn1)N1CCc2ccccc2C1
",2.5249,0.744338388942,2.0317641149325976
"N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1N
",4.00858,0.7474554631929999,1.9085431374065376
"Cc1ccc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)nn1
",1.80742,0.867900263646,3.9144356192576564
"CC(C)CCCCNC(=O)N[C@H]1CCN(C)C1=O
",1.3426,0.7113690293960001,2.7210641797998143
"CC(=O)Nc1ccccc1C[NH+]1CC[C@H](c2ccccc2)[C@@H](C)C1
",2.8535,0.8846297780869999,3.986501822082916
"O=C1NCCN1c1ccc(-c2nc(Cc3ccccc3Cl)no2)cc1
",3.5104,0.760154999917,2.296314882119741
"C[C@@H](O)[C@H](C)c1ccc(F)c(F)c1F
",2.5882,0.7320457166490001,3.11191770761167
"CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCCCCC1
",2.4261,0.7791522401800001,2.436837547629477
"O=C(COC(=O)CC1=c2ccccc2=[NH+]C1)Nc1ccc(Cl)cn1
",-0.8285,0.7263111288580001,3.2111063825853368
"CN(CCS(C)(=O)=O)[C@@]1(C[NH3+])CCC[C@H](C2CC2)C1
",0.5437,0.791336654963,4.194998735127308
"Cc1ccc([C@@H](CNC(=O)N2CCC[C@H](C)[C@@H]2C)N2CCOCC2)o1
",2.79132,0.902483600749,3.4550476272027923
"CN(C(=O)NCc1ccc(N2CCSCC2)cc1)C1CCS(=O)CC1
",2.2923,0.871002787465,2.853066620792028
"OCCN1CC[NH+](C2CCN(C3CCCCCC3)CC2)CC1
",0.3664,0.752034724797,3.5845479725713734
"Cc1nn(C)c(C)c1CCC[NH2+][C@H](C)c1cccnc1
",1.68914,0.820767544902,3.698798261915192
"O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
",1.5641,0.7293910220119999,2.714105031411336
"CC[C@H]([NH2+]C1CCC(O)CC1)c1cccc(Br)c1
",2.7671,0.87602704403,3.9471510760967945
"CC[NH2+]Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1
",3.19542,0.7446587409559999,2.79743347288634
"CCc1cc(OC(=O)C[C@@H]2CCCO2)ccc1Cl
",3.3769,0.608351051956,2.5991601258705486
"COc1ccc(C[NH+]2CCCC[C@H]2[C@@H](C)O)cc1
",1.0134,0.8478961114169999,4.3340079931699975
"O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccs1)[C@H]1C=C[C@@H]2C12CC2
",2.2792,0.47856627862,5.2859138192747785
"CN1CCN(C(=O)[C@@H]2CCCN2C(=O)Nc2cccc(C#N)c2)CC1
",1.32858,0.889751833679,2.6102171456658816
"COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1C
",3.50782,0.513891288083,1.9239980213813224
"COc1cc(C)ccc1OCCC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",3.11832,0.808176158249,2.261780302031374
"O=C(NCc1cccs1)c1ccccc1C(F)(F)F
",3.6969,0.889747193903,1.9105569261079705
"C[C@@](O)(CN1CCOCC1=O)C(=O)[O-]
",-2.6539,0.567962128006,3.799949976777816
"CCc1onc(C)c1NC(=O)c1c(C)c2ccccc2oc1=O
",3.21254,0.739089441242,2.568395061435373
"Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.8288,0.497953696931,2.0399510401466827
"O=C(CC[C@@H]1CCCO1)NCc1ccc(N2CCSCC2)cc1
",2.8152,0.862797545446,2.667539676472378
"COC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
",4.293,0.425598741252,3.949921756131904
"CCc1ccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)cc1
",2.7755,0.7879688625390001,4.079641199106549
"CCCN(CC#N)Cc1noc(-c2ccoc2)n1
",2.06518,0.728954486625,2.9102130591280098
"CN(c1ccc(-c2csc(N)n2)cc1)S(C)(=O)=O
",1.7881,0.938029941696,2.2029193506386964
"Cc1ccccc1CSc1nc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)n[nH]1
",4.19492,0.367125519516,3.0869832462691718
"O=C(c1cccs1)N1CCC[NH+](Cc2ccc(Cl)o2)CC1
",1.9255,0.941564984203,4.090814030569687
"COc1ccc([C@@H](NC(=O)NC[C@]2(C)CCCS2)C2CCOCC2)cc1
",3.7478,0.768530128065,3.5598890729216555
"CC1CCN(c2nc(Cl)ns2)CC1
",2.4278,0.7236804360279999,2.7041079412770177
"CCNC(=O)c1ccc(Cl)cc1NC(=O)c1cc(C)n(C)n1
",2.3839200000000003,0.908280929512,2.1030556648790637
"COc1ncccc1C(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C1CC1
",0.49,0.8604484538410001,3.265986785003257
"Cc1ccc(CCC(=O)NC[C@]2(C)CCCC[C@H]2O)cc1
",2.98502,0.8664450834280001,2.9700370656893806
"CC(C)CC(=O)Nc1ccc(C(=O)N/N=C2/CCCc3ccccc32)cc1
",4.1416,0.7537806915109999,2.138392695104756
"Cc1csc(S(=O)(=O)CC(=O)NCc2ccco2)n1
",1.13462,0.905377364654,2.5634161423634136
"Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)CCCOc1ccccc1
",3.5596400000000004,0.736750359439,2.6557865931198372
"CCc1nc2sc([C@@H](c3ccc(Br)cc3)[NH+]3CCC(C(=O)OC)CC3)c(O)n2n1
",2.3786,0.548939584177,4.133392570301748
"Fc1cccc(Nc2nc([C@H]3CCC[NH2+]C3)c3ccccn23)c1
",2.6578,0.778084576891,3.8700638846171747
"C[C@H]1CCN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)[C@H](C)C1
",4.4796,0.799711367093,3.1861979802081946
"CC[C@H](NC(=O)N[C@H]1CC(=O)N(C2CC2)C1)c1ccc(C)cc1
",2.50862,0.875697735688,2.936717039124135
"Cc1cccc(/C=c2\s/c(=C\C(=O)c3ccco3)n(C)c2=O)c1
",1.84042,0.695221243016,2.6468881753406968
"COc1c(C(=O)[O-])cccc1-c1cccc(C)c1
",2.03412,0.829691758025,2.2583252721457607
"CCCCNC(=O)[C@H]1CCCN(C(=O)c2cnc([C@H]3CCCO3)s2)C1
",2.7631,0.7826542854880001,3.243921050403868
"CC1(C)CCC[C@@H]1NC(=O)NC[C@@H](O)C1CCCC1
",2.4154,0.733079555188,3.3742972410608854
"CC[NH+](CCN1C(=O)CNC1=O)C1CCC([NH3+])CC1
",-2.0039,0.53628904293,5.149075381642716
"c1ccc(-c2[nH+]cn(CCc3n[nH]c4c3CCCC4)c2[C@@H]2CCOC2)cc1
",3.3177,0.742491532618,3.9511042464325934
"Cc1c(C(N)=S)nnn1-c1ccc(F)cc1
",1.34902,0.8083179323109999,2.2236586152084707
"CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(F)cc3)N2)c1O
",5.1611,0.5558971131229999,3.266295622410436
"CN(Cc1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)oc(=O)n2C
",1.7286,0.74229319766,2.2437622251876306
"O=C1Cc2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2N1
",4.2258,0.714532553705,1.8822005420952408
"COc1cc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccn1
",2.5818,0.6726999697920001,2.0702726636180313
"CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-1.0298,0.6840297188660001,4.37653305004401
"Fc1ccc2[nH]cc(CCNc3cc(-n4ccnc4)ncn3)c2c1
",2.9373,0.587135491369,2.540085675062608
"C[C@H](C(=O)NCc1cnn(-c2ccccc2)c1)n1cncn1
",1.3412,0.778961120632,2.708098543490731
"N#Cc1csc(C(=O)NCc2cnn(Cc3ccccc3)c2)c1
",2.79458,0.780113971747,2.31070877412194
"Brc1cccc(C[NH+]2CCOCC2)c1
",0.8642,0.842328716414,3.8955042254669983
"CC(C)C(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(F)c1)c1ccc(F)cc12
",3.8958,0.7564096125759999,3.4752450474481256
"C[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
",4.7154,0.225495730158,2.9623415647315468
"C=CCN(C(=O)[C@@H](C[NH3+])CC(C)C)C(C)C
",1.3136,0.662425419296,3.7779254674684406
"CC(C)C[NH2+][C@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1
",1.4883,0.839601133734,3.879857594366391
"CC(C)OCCn1nc(C2CC2)cc(C(F)(F)F)c1=O
",2.5645,0.835039624007,2.6407004107760517
"C[NH+](C)CC(C)(C)CNC(=O)C1CCN(C(=O)c2cc(F)ccc2O)CC1
",0.6704,0.6913478600059999,3.0172840229549878
"CCC1=C[C@H](C(F)(F)F)N=N1
",2.677,0.566476599281,4.494176086261682
"C[C@H](CCc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.321,0.649411474783,3.4833716147883087
"Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)cc1
",1.85222,0.746203416313,2.7553447115846925
"CCN(CC)c1ccc(C(=O)NCCc2ccc3c(c2)CCO3)cn1
",2.8352,0.836830674324,2.276851236176641
"O=C(Nc1cccc(Cl)c1SCC(F)F)N[C@@H]1C=C[C@H](CO)C1
",3.7557,0.517582519534,3.8490466064318283
"CNC(=O)[C@@H](NC(=O)CSCC1CCCCC1)c1ccccc1
",2.9034,0.7992408684260001,2.6543295571799064
"CC(C)Oc1cccc([C@@H](C)NC(=O)c2cc(Br)c[nH]2)c1
",4.0554,0.822548948142,2.6423498743754
"Cc1cc([C@H]2CCCN2C(=O)c2ccc(C#N)cc2)on1
",2.832,0.842430794468,2.691008999043836
"CCC(=O)Nc1cccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(C)=O)c1
",3.059,0.3716897502130001,2.2372314599827643
"COc1cc(/C=C/C(=O)NC2CC[NH+](C)CC2)ccc1OC(F)F
",1.1031,0.772269159403,3.3297503700060918
"Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
",3.83192,0.448421203972,2.3390803061366103
"CC(C)CS(=O)(=O)[N-]c1c(C[NH3+])cnn1C
",0.153,0.821773652731,4.515937486337344
"COc1c(C(=O)[O-])ccc(F)c1F
",0.3369,0.685367303639,2.7490257228595034
"C[S@@](=O)c1ccc(C(=O)OC[C@H](C#N)Cc2ccc(F)cc2)cc1
",3.10238,0.7451128551,3.2036124058177027
"Cc1ccccc1Cc1nc(C[NH+]2CCN(Cc3ccccn3)CC2)no1
",1.26452,0.722043682358,3.344879423376484
"COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2CC#N)ccc1O
",1.30498,0.639869924763,3.2122025712189193
"Cc1ccc(CC(=O)N2CCC3(CC2)NC(=O)c2cc(Br)ccc2N3)cc1
",3.47422,0.753571608704,2.923146115674463
"Cc1ccc(F)c(NC(=O)/C=C/c2ccccc2)c1
",3.78602,0.805700494238,1.7011874050629796
"CCC[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@H]1[NH+](C)C
",-0.2399,0.825442757157,4.180384385842439
"C#CCN1C(=O)c2ccccc2N[C@H]1c1c(C)nn(CCC(=O)OC)c1C
",2.26274,0.650240241688,3.2699207250650715
"COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cnn(-c4ccccc4)c3C)sc2c1
",3.77802,0.391441938441,2.4614845889265133
"O=C1C[C@H]2OCC=C3C[N+]4([O-])CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64
",2.1051,0.410692098598,6.183414117732693
"COc1cc(C(C)=O)ccc1SC(F)F
",3.2125,0.579688293974,2.15484504188084
"CC1(C)CC[C@@H](N2CC[NH+](C(C)(C)C)CC2)[C@H]1[NH3+]
",-0.2155,0.6900050082699999,5.4599746632960615
"Cc1nn(C)c2nc(N3CCC[C@@H](OCc4cccnc4)C3)sc12
",2.91882,0.722632488378,3.085098951832455
"CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C[C@@H]1C
",3.3649,0.837039219076,2.4445266308754405
"CCCC(=O)Nc1cccc(NC(=O)Cc2sc([S-])nc2C)c1
",3.27712,0.7728861343410001,2.6790972248969105
"CCOc1cc2c(cc1[C@H]1OCC[C@@H]1C[NH2+]C)O[C@H](C)C2
",1.6795,0.905114838738,4.357135146886272
"COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2n1C
",5.008,0.576270019961,2.5171825603830182
"Cc1ccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1
",2.83432,0.7367632575049999,2.1814031043085103
"Cc1n[nH]cc1C[NH+](C[C@@H]1C[C@@H]1C)C(C)C
",1.16742,0.7797095696809999,5.343891289816744
"Cc1nc(CN2CCC(=O)CC2)sc1C
",1.92484,0.773789413781,2.4299880638588607
"COc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1cccnc1
",2.8324,0.920860479898,2.626983951793729
"CC(=O)N[C@H](C(=O)N(C)CCCS(C)(=O)=O)C1CCCC1
",0.5744,0.758079937342,2.9655101528899888
"CCNC(=O)c1ccc(NC(=O)CNc2cc(C)ccc2C)cc1
",3.10374,0.754452636784,1.7704151231633816
"Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccnc1)C1=C(N2)c2ccccc2C1=O
",1.644,0.707843664194,3.0958963994184385
"Cc1cc(C)n(C[C@H](C)CNC(=O)c2ccccc2-n2cnnn2)n1
",1.54174,0.742383593915,2.8898041445824583
"C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1
",0.9282,0.697528429358,3.3460144742745026
"CN(CCCS(C)(=O)=O)C(=O)CCC1CCCC1
",1.8499,0.716968101621,2.2545231182996077
"CN(C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccc(S(C)(=O)=O)cc1
",3.2058,0.676111723956,2.247231412540584
"COc1ccccc1C[C@H](C)N(C)C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.5209,0.8289284539630001,3.452634001778637
"CCC[NH2+][C@H]1CC[C@H](Cc2nc(C)cs2)[C@@H]1C
",2.38212,0.8580864917669999,4.795542915986967
"Cn1ccnc1SCCNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
",2.9588,0.577323819789,2.4540137764056027
"CC[C@@H](C)CC(=O)N1CCC2(CC[C@@H](CNC(=O)C3CCCCC3)O2)CC1
",3.6593,0.74677983905,3.721756963867721
"C[C@@H](CCO)C[NH2+][C@H]1CCOC2(CCC2)C1
",0.67,0.739303260088,5.167404052802609
"CC[C@H](C)[C@](C)(O)CNC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1
",3.4441,0.692881412461,3.3770794515939557
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1ccc2c(c1)CC(=O)N2
",4.1154,0.754708521262,3.1219541606806316
"COc1ccc(Cl)cc1C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
",3.5285,0.823050058175,2.651580551439892
"Cn1nc2n(c1=O)CCN(S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)C2
",-0.1664,0.5734591052929999,2.8388642832799587
"COc1ccnc(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c1
",3.14082,0.924240211721,2.7772492038901646
"C/C(=C\CC[NH2+]C1CC1)Cc1ccc(Br)s1
",3.1153,0.606068644695,3.9900223215021775
"CCN(C[C@H](C)C#N)C(=O)Cc1c(F)cccc1Cl
",3.02978,0.8239151842579999,2.7900741863895764
"CCOc1cccc([C@@H](Cc2cc(F)cc(Br)c2)[NH2+]C)c1
",3.4639,0.827474297347,3.3555260916122838
"COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)[C@H](Br)[C@]12C
",5.3084,0.389652093903,6.420970299305742
"CCCCNC(=O)c1sc(Nc2cccc(C)n2)nc1C
",3.42844,0.7858459655600001,2.2033226295586363
"Cc1nnc(NC(=O)CSc2ncn[nH]2)s1
",0.6954199999999999,0.795105107509,2.4928501475891345
"O=S(=O)(c1ccc(NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)nc1)N1CCOCC1
",3.8278,0.422391504215,2.8398313486727518
"Cc1ccnc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)n1
",2.24002,0.847359006635,3.2609662065248948
"CN(CCCNC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1
",1.8588,0.811123532462,3.0027369793422034
"CC1(C)CC[C@](C#N)(Cc2cc(F)ccc2[N+](=O)[O-])C1=O
",3.17548,0.6227629059800001,3.466778010032847
"COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc1OC
",3.6203,0.45106122547,2.1937647230767823
"CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21
",3.10472,0.5936579812780001,3.345980800356956
"Cc1ccc(C(=O)NCc2nc(-c3ccco3)n[nH]2)s1
",2.36462,0.772227306708,2.5131248139590774
"CC[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1
",0.88754,0.771769285552,3.1650773671478696
"Cc1cc(C)n(C[C@H](C)CNC(=O)N(C)Cc2cc(C)on2)n1
",2.27406,0.887715390635,3.0656186680690163
"Cc1cc(OCC(=O)N(C)Cc2c(F)cccc2Cl)ccc1[N+](=O)[O-]
",3.73312,0.559928507932,2.160701009932298
"C[C@@H]1CCCCN1C(=O)CS(=O)(=O)Cc1cccc2ccccc12
",3.1556,0.843342803885,2.617717549117522
"Cc1oc(C(=O)[O-])cc1CSCc1ccoc1C(=O)[O-]
",0.34142,0.7727953899600001,3.6354383128739554
"O=C(/C=C/c1cc2ccccc2o1)OCCN1CCOC1=O
",2.4414,0.626292702273,2.5276394629559893
"COc1c(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)c(C)nn1C
",2.76962,0.901688333588,2.4282398649391848
"O=C(N/C=C(\[O-])N1CCc2ccccc21)Nc1cccc(C(F)(F)F)c1
",3.0488,0.815623186145,2.743681755006339
"CCOC(=O)C=C1CCC(C(=O)OCC)CC1
",2.2292,0.559688478183,2.4591955507439938
"CCOCc1nc(N2CCOCC2)sc1C(=O)NCc1ccccc1
",2.4462,0.820365211285,2.2793523952915
"Cc1cc(C)n2ncc(C(=O)N[C@@H](C)[C@H]3CCCO3)c2n1
",1.6434400000000002,0.939893286349,3.197123375989252
"Oc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1
",1.4684,0.8490349671340001,3.3104404244944488
"CCCC[C@@H](O)Cc1nc2ccccc2n1C
",2.6669,0.856976618829,2.5140071527599144
"O/N=C1\CO[C@@H]2C[C@H](O)CC[C@@H]12
",0.3764,0.417798071028,4.340104716821216
"C[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1cccc2ccccc12
",2.6572,0.449335019248,2.6122258130548293
"Cc1cc2c(=O)n(Cc3nn(-c4ccccc4)c4c3CCC4)cnc2s1
",3.48912,0.5480903430799999,2.5512448740790443
"CC(C)NC(=O)c1cccc(-c2noc(Cc3ccccc3Br)n2)c1
",4.2281,0.668385186399,2.123810932818028
"C[C@H]1CCC[C@@H]([NH2+]C[C@]2(C)CCCO2)[C@@H]1C
",1.9436,0.786214135896,4.982420789044358
"N#CC1(NC(=O)c2ccsc2)CCCCC1
",2.70438,0.8511123054269999,2.518185599094151
"COc1ccccc1Cn1c(C(=O)N2CCN(C(=O)N(C)C)[C@H](C)C2)cc2ccsc21
",3.5876,0.607620015166,3.0990338302246734
"CCC[C@@H](C)c1nnc(NC(=O)N2CCC[C@H]2Cc2cccnc2)s1
",4.0757,0.812382446512,3.2681460504038675
"CC(C)[C@@H](NC(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1)c1ccccn1
",3.3126,0.836211754083,3.535747067276997
"CCOCCCNC(=O)c1cn(C)nc1CC
",1.1389,0.735158031211,2.3850950597456286
"CCc1cc(C(=O)N[C@H](C)CC)nc2cc(-c3ccco3)nn12
",3.08,0.776020846713,3.0245207137156767
"CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1
",2.4689,0.6396621351690001,3.218345853603812
"Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1
",4.71,0.5684436672950001,2.2726838289178897
"Cc1nc([C@H]2CCCC[NH+]2Cc2cnn(C)c2)ncc1C(=O)Nc1ccccc1
",2.08092,0.701159017685,4.040617428056143
"Cc1ccc([C@H]2CCCCN2C(=O)NCc2cnc(C)s2)cc1
",4.19674,0.8809878110420001,2.6491183683687165
"COc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c(OC)cc1Cl
",1.628,0.831387554829,3.3836065652230367
"O=C(C[C@@H]1C=CCC1)Nc1c[nH]cc(Br)c1=O
",2.4322,0.8415927384559999,3.4980763835291464
"CCCn1cncc1[C@H](C[NH3+])N1CCC(C)(C)C1
",1.308,0.8671725657189999,3.956196035372813
"CC(C)(C)Oc1cc(C(=O)Nc2cccc(Cl)c2C(N)=O)ccn1
",3.2635,0.8723879811130001,2.3007516205580654
"O=C(c1ccc2ccccc2c1)N1CCOC2(CCOCC2)C1
",2.8614,0.806631406705,2.7605634321284853
"C[C@@H](C#N)Oc1ccc(C[NH+]2CCC(n3cccn3)CC2)cc1
",1.59398,0.920330897606,4.191423785339806
"O=C(Cc1ccncc1)NNC(=O)C[C@H]1CCCO1
",0.3406,0.785021470175,2.613572154304016
"CCOc1ccc(C2=CC[NH+]([C@H](C)C(=O)Nc3ccccc3OC)CC2)cc1
",2.7931,0.770720425238,3.676314474274504
"CC[C@H](C(=O)NCC(=O)OC)c1ccccc1
",1.4694,0.7939840982699999,2.242008605296739
"CN(C)c1ccc(CNC(=O)Cc2noc3ccccc23)cc1F
",2.8918,0.776382356159,2.2486027134922804
"CCOc1ccc([C@@H]2CCCN2C(=O)Nc2cnn(C(C)(C)C)c2)cc1
",4.4058,0.8451365584289999,2.8020724971585733
"CCc1onc(C)c1NC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
",2.8912400000000003,0.7656673005239999,2.503305690133597
"Cc1ccc(C(=O)NCCC[NH+]2C[C@@H](C)C[C@@H](C)C2)s1
",1.73722,0.8032786131290001,4.521345838329056
"O=C(CCc1ccsc1)N1CCc2ccc(Cl)cc2C1
",3.919,0.813380079011,2.165438341810537
"Clc1ccc2nc(N(CC3CC[NH2+]CC3)C3CC3)nn2c1
",1.3249,0.937159747726,3.9579107074435185
"CC(C)[C@H](Sc1nc2ncccn2n1)C(=O)N1CCc2ccccc2C1
",2.8259,0.659189112756,3.15985256038302
"CCOc1ccc(F)c(C(=O)NCCc2cccc(Cl)c2)c1F
",3.9894,0.8335828140870001,1.984963571050756
"N#Cc1ccc(/C(N)=N\OCc2noc(-c3ccc(Cl)cc3)n2)nc1
",2.49378,0.423287609658,2.6127896977151046
"C[NH2+]Cc1ccc(N2C[C@H]3CCCC[NH+]3C[C@@H]2C)nc1
",-0.5793,0.807089773002,5.503005491606811
"COCCn1cc(NC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cn1
",2.7215,0.7960216443960001,2.5829013545848407
"CCNC(=O)NC(=O)[C@@H](C)NCc1ccccc1C[NH+]1C[C@@H](C)C[C@H](C)C1
",1.0712,0.583718560632,4.277866257522892
"CC(=O)c1n[nH]c2ccc(C)cc12
",2.07392,0.6754260468719999,2.156939750008826
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
",3.1522,0.667040620118,2.9080791706621336
"COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3sccc3C)C2)cc1Cl
",4.98962,0.685698116338,2.6520658249296356
"CC(/C=C1\SC(=S)N(CC(=O)NNC(=O)c2ccncc2)C1=O)=C\c1ccccc1
",2.6903,0.421957821828,2.5254224490277832
"CCn1c(=O)n(CC(=O)N2CCn3c(C)nnc3C2)c2ccccc21
",0.76522,0.717104866364,2.491880705299071
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2)c1
",3.9539,0.7193120740700001,1.9195716346424267
"O=C(CCc1ccccc1O)NNC(=O)COc1ccc(Cl)cc1
",2.2046,0.7003115296600001,1.894385518922144
"O=C(NC1CC1)[C@H]1CN(Cc2ccnn2-c2ccccc2)CCN1
",0.9247,0.871069924518,2.911258512272015
"CC(=O)C[C@@H](C)[C@@H]1CCCc2cccnc21
",3.1167,0.768191851739,3.326568674190942
"CCC[NH2+][C@H](C)c1ccnc(Sc2ccc(F)c(F)c2)c1
",3.5454,0.863184765702,3.8460296118208896
"Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CN1CCOC[C@@H]1C1CC1
",3.81244,0.78779040321,2.866078467442696
"Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
",2.07632,0.7913152094850001,2.313909627403577
"COC(=O)/C=C1/OC(c2ccc(OC)cc2)=CC1=O
",1.6923,0.615938442558,2.5725284790832994
"CN1C(=O)[C@@](CC(=O)NCc2nnn[n-]2)(Cc2ccccc2)c2ccccc21
",0.9922,0.699160267732,3.730153350624757
"COCC[NH2+][C@]1(C(=O)[O-])CCCS[C@H]1C
",-1.3996,0.627458884899,5.3657250249636
"CC(=O)Nc1c(C)cc(NC(=O)NCCCN2CCOCC2)cc1C
",2.10564,0.6905095336489999,2.141308598814005
"C[C@H](NC(=O)CN1CCN(C(=O)C2CCCC2)CC1)C(=O)N1CCCCC1
",0.838,0.781598787612,2.552716545244891
"C[C@@H]1C[C@@H]1[C@H]([NH2+]C1CCN(c2nccs2)CC1)c1ccccc1
",3.0726,0.90385417468,4.185713997476157
"CC[C@@H](C)NC(=O)CCNC(=O)Nc1ccc2c3c(cccc13)CC2
",3.3647,0.740722761343,2.6302414143549395
"CN(Cc1ccc(Br)cc1F)CC(C)(C)C[NH3+]
",2.2881,0.8904328944490001,3.0229711972251723
"CCCn1c(C)nnc1COC(=O)c1cccc(N2CCCNC2=O)c1
",2.27322,0.802866399762,2.474075019609192
"C[C@H]1C(=O)NC2(CCCC2)C(=O)N1C[C@H]1CN(C)CCO1
",-0.0233,0.800139684174,4.003499197886447
"O=C(CCNc1ccc(F)c(C(F)(F)F)c1)c1ccccc1
",4.5294,0.620659361442,1.9617097380190405
"Cc1ccc(C(=O)CCC(=O)NCCc2nnc3n2CCC3)cc1C
",2.1629400000000003,0.786371080754,2.2816863391018867
"O=C1[C@@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1
",1.993,0.569618114718,5.005951434662443
"O=C(Cc1cccs1)Nc1ccc(OC(F)F)c(Cl)c1
",4.1841,0.862683786348,2.0165627734134155
"Cc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)c(C)o1
",2.9028400000000003,0.859070384667,2.2233961043347796
"N#CCOc1c(F)cc(CBr)cc1F
",2.76208,0.7800702060760001,2.606512974356105
"CCOc1ccc(O)c(C[NH+]2CCCC[C@@H]([NH+]3CCCC3)C2)c1
",0.407,0.750949589461,5.200455310507604
"CCCC(=CC(=O)N1CCS[C@H]2COCC[C@@H]21)CCC
",3.2459,0.717927938125,4.000157370752263
"CSc1nnc(SC)n1CCNC(=O)c1cccc(Cl)c1
",2.8053,0.812660951239,2.289178170627736
"NC(=O)C[NH+]1CCC[C@@H](Cc2ccc(N)nn2)C1
",-1.6185,0.634011330992,4.826481054698778
"C[NH+](C)[C@H](CNC(=O)c1cccc(SCC#N)c1)c1cccc(F)c1
",2.05698,0.748507257772,3.575249911491605
"Cc1c(/C=C(/CCl)C(C)C)cnn1C
",3.00672,0.697409755062,3.1446336002451534
"O=C(c1cnc2n(c1=O)CCS2)N1CCc2cc(F)ccc2C1
",1.6866,0.752396650255,2.5788055072395686
"COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CC[C@@H]([NH+](C)C)C4)c3C3CC3)ncc1CC2
",1.6729,0.633380240428,3.8372070816611696
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)C1
",0.4252,0.807134257708,4.098417130693445
"Cc1cccc2c1N(C(=O)c1cccnc1Cl)CCC2
",3.63642,0.730489673097,2.19249312332666
"CCCc1nn(C[NH+]2CC=C(c3cccc(C)c3)CC2)c(=O)o1
",1.42692,0.917474216326,4.148686200536549
"Cc1cc(C)cc(NC(=O)CCc2c(C)n(C)c3cc(-c4ccccc4C)nn3c2=O)c1
",4.5049800000000015,0.486492500067,2.5639921659050118
"CS[C@@H](C)C(=O)Nc1cccc(CN(C)C(C)=O)c1
",2.3549,0.901303499911,2.515412647928038
"C[C@H](OC(=O)c1ccc(-n2cccc2)nc1)[C@H]1CCCO1
",2.5966,0.808501034484,3.304437993297477
"Cc1ccccc1[C@@H]1CCCN(C(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C1
",1.62874,0.8971598306470001,2.8137609005025936
"Cc1ccc2[nH]cc(C(=O)NN)c(=O)c2c1
",0.44002,0.375430898968,2.104065608215464
"CCOC(=O)C1CCC(Nc2nccn(CC(C)C)c2=O)CC1
",2.4331,0.8145812556059999,2.41113736912768
"CCCC1CC[NH+]([C@H](C)[C@H](C)C(=O)NN)CC1
",0.0959,0.3733990733250001,4.814401697071126
"CC(=O)N(C)c1cccc(NC(=O)N[C@H](C)C(=O)Nc2ccccc2)c1
",2.818,0.7659240147840001,2.406701791152249
"N#Cc1ccc2nc(NCCCN3CCCC3=O)ccc2c1
",2.53088,0.858951270352,2.3105274437252192
"COC(=O)c1ccc(S(=O)(=O)N(C)C2CCCC2)s1
",2.0978,0.802351146698,2.3315362216310263
"COc1ccc(OC)c(C[NH2+]Cc2cc(Cl)ccc2O)c1
",2.3264,0.8620559313689999,2.8867687834047904
"Cc1nnc(SC(C(=O)N2CCCCC2)C(=O)N2CCCCC2)s1
",2.33222,0.603465443983,2.570069593287677
"COC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C)C(N)=O
",1.17382,0.6876639659229999,2.739917648141996
"C[C@@H]1CCCC[C@H]1N(C)C(=O)C[NH+](C)C1CCC(CO)CC1
",1.0893,0.808796544262,4.490894946692562
"COc1cccc([C@H](C)N2CC[NH+](CC(C)(C)CCC#N)CC2)c1
",2.28668,0.835323953416,4.060389376631536
"c1ccc(-c2nc(CN3CCN(c4ccc5nnnn5n4)CC3)cs2)cc1
",1.965,0.54022739384,2.456363568675629
"CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2
",4.2955,0.629492561771,3.6167775019808897
"O=C(Nc1ccc(NC(=O)[C@@H](O)c2ccccc2)cc1)C1CC1
",2.7072,0.7906385706129999,2.166197636792601
"COCCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CC[NH+]2CC1
",0.5066,0.889395180741,5.268723196675678
"COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)[NH+]2CCCC2)cc1
",1.3090000000000002,0.663232849087,3.5810061925050984
"COc1ccccc1[C@H](C)N(C)C(=O)Nc1cc(-c2ncco2)ccc1C
",4.88352,0.669106012009,2.796750085388957
"Cc1ccc(Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(F)cc(F)c32)cc1
",4.86742,0.447128513445,2.159779368050305
"COc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)N2CCOCC2)cc1
",2.3947,0.659615811839,2.571037889474219
"CCC[NH+]1CCCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1
",1.10888,0.90278605257,3.868383786997288
"COc1cc(F)c([N+](=O)[O-])c(Nc2cnn(CC(F)(F)F)c2)c1
",3.2449,0.507300043722,2.70023208066614
"CCOc1ccccc1-c1noc(CN2CCN(c3ccccc3O)CC2)n1
",3.1631,0.694027005615,2.1393456309666017
"C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1O
",3.1285,0.664183318355,1.940294989402183
"Cc1ccc2c(c1)C(=O)N(CCC(=O)N1CCOCC1)C2=O
",0.8399200000000001,0.788363896901,2.0318049949038777
"COc1ccccc1Nc1snc(C)c1C(=O)[O-]
",1.56722,0.914074570817,2.7059686567611467
"NS(=O)(=O)C[C@H]1CCC[NH+]1Cc1nc(CCc2ccccc2)no1
",-0.3094,0.7372661352709999,4.274074942631959
"Cc1nnc2ccc(N3CCCCC[C@@H]3C[C@H](O)c3ccccc3)nn12
",3.30542,0.76739088616,3.2272817935694285
"COc1ccc(NCc2cnn(C)c2)c(OC)c1
",2.0494,0.882165977581,1.9569909916027743
"O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)NCC1(c2ccc(Cl)cc2)CCC1
",4.0508,0.545449841446,2.401084481195598
"COc1ccccc1Oc1ncnc2c1oc1ccccc12
",4.1769,0.544586847737,2.12890181872522
"Cc1cccc(C)c1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc4c(c3)OCO4)no2)c1=O
",4.16638,0.446362790377,2.578249727124991
"Cc1ccc(C)n1Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
",3.90714,0.667412151109,2.652068345706894
"Cc1c(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)cnn1-c1ccncc1
",2.99012,0.663678209929,2.9324103375285584
"O=[N+]([O-])c1ccc(N[C@H]2CC[NH+](Cc3cc(Cl)ccc3F)C2)nc1
",2.0516,0.641473878689,4.166104541294166
"Cc1c(CNc2cc3c(cc2Cl)OCCO3)cnn1C
",2.76522,0.939879041377,2.3809149856748384
"CC(C)(C)c1ccc(=O)n(Cc2nnnn2-c2ccc(OC(F)F)cc2)n1
",2.1662,0.6804130046860001,2.5672293464534075
"C=CCC[NH+](C)[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1
",1.3733,0.7769236347380001,4.132888695415588
"Cc1ccsc1C[NH2+]Cc1nc2c(s1)CCC2
",2.26532,0.904542716527,3.687941658763632
"COc1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1
",1.87092,0.81096938113,2.4198340699461305
"Nc1cc(Cl)ccc1S[C@@H]1CCOC2(CCSCC2)C1
",4.4591,0.777312639551,4.116129364285859
"C[NH+](C)Cc1cccc(NC(=O)NC[C@@]2(N3CCOCC3)CCSC2)c1
",0.6605,0.6919782219600001,3.825483329613789
"CNC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(cc2C#N)CCC3)cc1
",2.45348,0.831094218522,2.46378395931813
"COc1c(C)cc(C(=O)N[C@@H]2CC(=O)N(C3Cc4ccccc4C3)C2)cc1C
",2.81014,0.8843043726369999,2.818408960275302
"CSCc1ccnc(N2CCN(Cc3csc(C)n3)CC2)c1
",3.03172,0.829796932707,2.3617668668021405
"C[C@H]1CC[C@@H](C)[C@](O)(C2(C#N)CCC(C(C)(C)C)CC2)C1
",4.91988,0.712974382984,4.185711850182975
"CC(=O)c1ccccc1NC(=O)CSc1nc(C)nc2sc(C)c(C)c12
",4.54996,0.37881072334,2.2695371817713528
"CC[C@@H](C)CN(C)c1cccc(F)c1C(N)=[NH2+]
",0.7724,0.597692561443,3.4691850373753
"CCCN1CCO[C@@H](C(=O)CC)C1
",1.0763,0.6647956062820001,2.985662051697416
"CCC[NH+](Cc1c(C)nn(C)c1C)C1CCC([NH3+])CC1
",0.38494,0.822712402752,4.997631733443663
"Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCC(=O)N(C)C)c1
",2.56554,0.932528949571,2.2085350583336356
"O=C(NC[C@@H](O)c1ccccc1F)Nc1nccs1
",2.1373,0.806380405594,2.600677655469518
"O=C1CCc2ccc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)nc2N1
",1.6909999999999998,0.850777645723,2.3030947241498403
"COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(c2ccccc2Cl)=NO1
",4.1337,0.852403319737,2.5838392685745344
"CC[NH2+]Cc1ccc(-c2cccc3ccccc23)s1
",3.6516,0.7238763770190001,2.8923868556124286
"O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1ccncc1
",2.4461,0.739192410569,2.0826093982307814
"C[C@H]([NH2+][C@@H]1CCC[C@@H](C)C1)C(=O)NC1CCCCC1
",1.9659,0.807873268318,4.09959611100426
"Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)c(F)cc1F
",3.0878400000000004,0.732465897297,2.306997846673488
"O[C@H](Cc1ccncc1Cl)[C@@H]1CSCCO1
",1.7704,0.905119619027,3.739208005294621
"CCNC(=O)Nc1cccc(NC(=O)N(C)CC(C)(C)O)c1
",2.0626,0.6734858559620001,2.257129876091581
"CO[C@H]1CCCN(C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)C1
",3.0772,0.853998359159,3.412705960736776
"Cc1cccc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)c1
",3.39362,0.71682279911,2.012980082330488
"C[C@@H]1CCC[C@@H](NC(=O)c2ccnc(-n3cncn3)c2)C1
",1.9708,0.940522232934,3.0567666187703653
"O=C(Nc1ccc(-c2csnn2)cc1)[C@@H]1CCCS1
",3.0392,0.933500495665,2.9708693221361835
"CCOCCCNC(=O)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1
",0.715,0.459602168302,2.3729635732207868
"C[C@@H]1CCC[C@@H](OC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C1
",2.75,0.7982754036040001,3.3221294990254737
"CON(C)CCCSCc1ccccc1
",2.8031,0.519499029122,2.3238021706822707
"CCOc1ccccc1[C@@H]1CC(c2ccc(OC)c(OC)c2)=NN1C(C)=O
",3.8001,0.754459165626,2.5999925955104164
"COc1cc(Cl)c(C)cc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1
",2.2347200000000003,0.527960229034,3.1744630437272026
"Cc1cccc(C(=O)NC[C@@H](O)c2sccc2C)c1
",2.8283400000000003,0.8949796144609999,2.5435348881739195
"Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N[C@@H](CO)c1ccco1)C2=O
",1.42232,0.8089777331479999,3.1323903647851385
"COCc1cn(C[C@@H]2CCCN(C(=O)Nc3cccc(C#N)c3)C2)nn1
",2.24028,0.8903047992450001,2.9065196373060966
"C[C@H](NCc1ccc([S@@](C)=O)cc1)c1ccc([N+](=O)[O-])cc1
",3.1830000000000003,0.6461187145049999,2.8749906178200337
"COc1ccc(-n2ncc(CCl)c2C)cc1
",2.9281200000000003,0.759823562438,2.05956078304064
"Cc1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)N=C3[O-])cc2)cc1
",4.07024,0.381065826415,2.633044058323096
"O=C(Nc1cc(-c2ccco2)ccc1F)c1ccccc1F
",4.4771,0.7409771296850001,1.860088192351592
"Cc1cc(NC(=O)C(=O)NCc2cccs2)n(C)n1
",1.04492,0.8350755222600001,2.3038268825666077
"Fc1ccc2c(c1)[C@@H](NCc1cnc(-c3ccccn3)s1)CC2
",4.1213,0.754119263178,2.8815645633502065
"FC(F)(F)Oc1cnc(Cl)cc1I
",3.2382,0.575347867696,2.7492456323617667
"O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(-c2nn3cnnc3s2)cc1
",2.7785,0.390016578795,2.385238313893433
"COc1cc(Br)cc2[nH]nc(Br)c12
",3.0965,0.867955086619,2.7945282115472883
"C[C@@H](Cl)c1nc2cc(Br)cnc2n1C
",3.0306,0.740221870168,3.1862528873807268
"COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCOCC2)CC1=O
",3.0776,0.5678849681620001,2.8668216871676786
"COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1NC(=O)C(F)=C(C)C
",2.3189,0.637213611584,2.9178369738104775
"CCc1cc(NCc2cccc(OC(F)F)c2)n2nccc2n1
",3.5052,0.738444417146,2.481953758987819
"CC(C)(C)c1csc(CNC(=O)N2CCC(C(=O)N3CCOCC3)CC2)n1
",2.221,0.855296753408,2.4788081480728383
"CCCC(=O)N1Cc2ccccc2OC2(CCC(N3CCOCC3)CC2)C1
",3.2213,0.804395081628,3.104959704617165
"CCCN(CCC)C(=O)Cn1cnc(C2CCC2)cc1=O
",2.1594,0.77590708315,2.5100131164533903
"O=C(CC[NH+]1CCN(c2ncccc2F)CC1)Nc1ccc(Cl)cc1
",1.6078,0.855622787959,3.2076473900227964
"Cc1ccc([C@@]2(CC/N=C/c3ccco3)CCO[C@@H](C(C)C)C2)cc1
",5.17002,0.654440906427,3.5797345119423287
"COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1Br
",4.4614,0.551907017684,2.028083263507421
"Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)Cc1ccon1
",2.19312,0.863634634737,2.4204548158243373
"C[NH2+][C@@H](Cc1ccnc2ccccc12)C(C)(C)OC
",1.7641,0.8949958494370001,3.5868295180723244
"[NH3+]Cc1cncc(Oc2ccc3c(c2)OCO3)n1
",0.7395,0.878056070898,2.9465408251210867
"CNC(=O)c1ccc(N[C@H](C[NH+](C)C)C(C)C)nn1
",-0.5828,0.670575513079,3.9654443221361833
"CC1(NC(=O)NC[C@H]2CCCS2(=O)=O)Cc2ccccc2C1
",1.4203,0.8927175435279999,3.600153475252518
"Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)cc1
",2.47202,0.521018279533,1.9308035438689508
"CCCNc1ccnc(C(C)(C)OC)n1
",2.18,0.8095999754359999,2.7361725184286834
"C[C@H]1CC[C@@H]([C@H](C(=O)[O-])[C@@H]2CCS(=O)(=O)C2)C[C@@H]1C
",0.8595,0.7833846764650001,4.5289551997118265
"CCC[NH2+]Cc1ncnn1[C@@H]1CCO[C@]2(CCSC2)C1
",0.9787,0.835043625572,5.399983628386783
"CC[C@@H](CCO)C[NH2+][C@@H](C)c1ccc2c(c1)NC(=O)CO2
",1.0505,0.7128053836689999,4.168236283420803
"CC[C@@H](NC(=O)Cc1cccc(OC)c1)c1nc(C(F)(F)F)cs1
",3.9805,0.8201486280079999,2.7861554553289576
"C[C@@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CC[NH+]2C1
",2.254,0.721677240822,4.605184036412185
"Cc1ccc(N2CCC[C@@H](NC(=O)N(C)CC(C)C)C2=O)cc1
",2.78782,0.922551710417,2.6871417449920934
"Cc1cccc2cc(C[NH2+]CCN3CCOCC3)c(Cl)nc12
",1.59222,0.677789423374,3.1720546071867566
"O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc(Cl)c(Br)c1
",1.4269999999999998,0.926017809072,3.41727360342564
"Nc1ccc(O[C@@H]2CCOC3(CCOCC3)C2)cc1Cl
",3.0292,0.8432613585690001,3.6542574809967343
"COc1ccc(OC)c(CNc2nc(C)c(C(=O)[O-])s2)c1
",1.44432,0.878069581073,2.5246995886019303
"CC[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2cccnc2)N3)C1
",1.5329,0.7949288739679999,4.963109998337059
"CCCOc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)c2C)=C(C)Nc2nnnn21
",4.00634,0.6060098883899999,3.1005938374588187
"O=C1CN(C(=O)Nc2cnc(-c3ccccc3)s2)[C@H]2CCCC[C@@H]2N1
",3.085,0.857650429525,3.3999548491393785
"C[C@@H]1C[C@H](N2CCN(Cc3ccon3)CC2)C(=O)O1
",0.4962,0.756622340334,3.455479212297197
"O=C(NC(=S)NNC(=O)c1cc2ccccc2cc1O)c1ccc(F)cc1
",2.6338,0.402176325393,2.0637642209473337
"CCCCOC(=O)[C@@H]1CC(Cl)=NO1
",1.6709,0.522527683947,3.266923590158955
"C[C@@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1ccc(Br)cc1
",4.3091,0.642056947052,2.379204307096
"CC(C)(C[NH+]1CCC(C(N)=S)CC1)C(=O)[O-]
",-1.6565,0.6163508226709999,4.857858365458221
"CSC[C@@H](CCO)[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1
",1.7026,0.7667910852609999,4.263937867194072
"CCNC(=O)NCCOc1ccc(Cl)cc1
",2.0379,0.780393635745,1.6570038599637176
"N#CCCCOc1cccc(C[NH+]2CC[C@@H](CO)C2)c1
",0.7662800000000001,0.734659503688,4.258034614923702
"Cc1cc(N(C)C[C@H](O)CN2CC[NH+](C)CC2)ncc1[N+](=O)[O-]
",-1.07438,0.538184353035,4.255216470266818
"Cc1cc([C@H](C)c2ccccc2)c(O)c(C[NH+]2CCOCC2)c1C
",2.57594,0.903293093412,3.9875827074885626
"CCc1nn(C)c(OC)c1CNC(=O)NC[C@@H]1CCO[C@@H]1C(C)C
",1.8514,0.800554310977,3.7580762196158446
"COc1ccccc1[C@H](NC[C@@](C)(O)c1ccco1)C1CCCC1
",4.0168,0.7767600097499999,3.3626508623644007
"O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Oc1ccccc1
",4.4046,0.474266486941,1.7624265535539967
"Cc1nc2ccc(N[C@@H](C)C[C@H]3CCCCC[NH2+]3)cc2s1
",3.30122,0.893943919913,4.101915168581209
"O=C(Nc1ccc(-n2cccc(C(=O)NC3CCCC3)c2=O)cc1)c1ccccc1
",3.7622,0.663022031281,1.9966384889716124
"Cc1cscc1C(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
",3.28282,0.905615958394,3.420417856155469
"CC(=O)Nc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1
",4.01282,0.828444705326,2.1823120986856
"C/C(=C\CC[NH3+])CC1CCCCC1
",2.5351,0.646018932735,3.3222563820254583
"COC(=O)[C@H]1CN(Cc2ccc([C@@H]3C[C@@H]3C)o2)C[C@@H](C)O1
",2.1653,0.798972176204,3.7892774195393364
"COc1ccc(CN(C(=O)C[NH3+])C(C)C)cc1
",0.6741,0.832751677094,2.4908251102686485
"CC(C)(C)N(CC(=O)[O-])C(=O)N1CCn2cc[nH+]c2C1
",-0.9118,0.736976508126,4.392054256929898
"Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1cccc(C)n1)C3=O
",5.31714,0.391750386597,2.837880452073838
"COCCN(C(=O)c1ccc(Cl)cc1OC)c1ccncc1
",3.0368,0.811470182447,2.1522375011073507
"Cc1noc(C)c1CC(=O)Nc1ccc(Cl)cc1Cl
",3.77944,0.910023585438,1.97066284884996
"CC(C)Cn1ccnc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)c1=O
",1.0485,0.803538472612,3.5187268196346366
"CC1=C[C@@H](c2ccc(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)s2)N=N1
",5.47816,0.702939935587,4.474410700084203
"O=C(Nc1ccn(-c2ccc(Cl)cc2Cl)n1)c1n[nH]c([O-])n1
",1.6231,0.7602112100120001,3.0421610743083445
"N#CC(C#N)=c1s/c(=C\c2ccc(F)cc2)c(=O)n1CCc1cccnc1
",1.7132599999999998,0.699550401231,2.6673211666332275
"Cc1cc([C@H]2CCc3cccnc32)nc(Cl)n1
",2.91152,0.7193068845049999,3.2039366857269487
"Cc1nc(NCCc2n[nH]c(-c3ccco3)n2)c2cc[nH]c2n1
",2.29902,0.522651748384,2.9525049313448744
"C[NH2+][C@H]1CC[C@@H]([NH+](C)C2CCC(C)(C)CC2)C1
",0.5842,0.73394563593,5.899694327607262
"COc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3C)n2)cc1
",5.1037,0.6261689300159999,2.261262774638181
"CCSc1ccc([C@@H](C)NC(=O)Cc2ccc[nH]2)cc1
",3.5466,0.779548855942,2.7905403238006747
"Cn1ccc(C(=O)Nc2c(F)c(F)cc(F)c2F)n1
",2.2288,0.6751187409780001,2.4033774503118472
"CS(=O)(=O)N(CC(N)=O)c1ccccc1F
",0.077,0.838614288533,2.07066056326042
"C[C@@H](NC(=O)NCc1ccc([N+]2=CCCC2)cc1)c1ccc2c(c1)OCO2
",3.4843,0.778990650677,3.2841008925431643
"O=C(Nc1ccc(O)cc1)c1cccc(OCc2ccccc2)c1
",4.2235,0.664500466884,1.5514119248691394
"COc1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc(OC)c1Br
",4.3482,0.5891653536020001,2.2330453021107086
"O=C(COCc1nc2ccccc2s1)NC1CCCCCC1
",3.6519,0.8334771908640001,2.0992795702045086
"CC[C@H]1CC[C@@H](Nc2ccc(C(N)=O)cn2)[C@@H]1C
",2.4171,0.8582423780220001,3.3004338755229385
"COc1ccc(CCNC(=O)N2CC(C)(C)C2(C)C)cc1OC
",3.0763,0.895964673839,2.5507003188795405
"Cc1nc(N(C)C)sc1CN1CC[C@H]2OCCC[C@@H]2C1
",2.51842,0.8553245026719999,3.4612990711571237
"CN(CCOCC[NH3+])[C@H]1CCS(=O)(=O)C1
",-1.6362,0.5966524836399999,3.8323735255581735
"CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1
",2.5093,0.6957012162369999,2.272932976204362
"CCc1nn(C)cc1NCc1c(C)nn(C)c1C
",1.94494,0.903037351068,2.681394389885165
"C[NH2+][C@@H](c1ccc(OC)c(F)c1)[C@H](C)c1ccccn1
",2.2673,0.910707736987,3.6572971480802
"CCCCNC(=O)[C@H]1CC[C@H](C)[NH+](CC(=O)NC(=O)NC)C1
",-0.9583,0.4997878839280001,4.340217960563935
"C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1C[C@@H](C)O[C@H](C)C1
",3.795,0.8599206928309999,3.139429090059505
"C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccccc1Br
",2.5868,0.8673535701970001,2.593585514944415
"C[C@H](CCc1cccn1C)NC(=O)C(=O)Nc1ccccc1-n1cccn1
",2.2868,0.659026393851,2.9287097520380985
"C[NH2+]C[C@H]1CCCCN1S(=O)(=O)NC1C(C)(C)C1(C)C
",0.3031,0.785064288785,4.209029221340382
"C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1
",5.3781,0.334872262645,3.12570797500996
"COC(=O)[C@](C)(CBr)OC
",0.9594,0.522246933584,3.5151465914410256
"COc1ccc(-n2nc(C(=O)N(C)[C@@H](C)Cc3cccs3)cc2C)cc1
",3.95402,0.638220312049,2.7901173865157904
"C[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H]1c1cccc(Br)c1
",3.5376,0.806153950055,3.3780207226552563
"CC(C)Cc1nnc(NC(=O)Cn2ccc(=O)[nH]c2=O)s1
",0.2253,0.841215315503,2.455516564729253
"CCN(CC)S(=O)(=O)c1cccc(C(=O)NN=C2CCCCC2)c1
",2.767,0.795973181057,2.2827910129452427
"COc1cc(CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)ccn1
",3.0519,0.521684259996,2.268558803392974
"Cc1ccc([C@H](C)[NH2+]CC2(CC(C)C)CCCC2)o1
",3.81892,0.8057625312019999,3.9944263250389422
"CCS[C@H](C(=O)[O-])C(C)C
",0.514,0.615057281062,3.9531502837487187
"COC(=O)c1ccc(CS(=O)(=O)c2ccccc2F)nc1
",1.9812,0.8117590959000001,2.108880490458695
"C[C@@H]1CN(c2ccccc2C[NH2+]CCc2cn3ccccc3[nH+]2)C[C@@H](C)O1
",1.6731,0.680426304004,4.701666783854925
"CCc1nsc(NCc2ccccc2CN2CCOCC2)n1
",2.5448,0.885226068657,2.3484996885477045
"O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCSCC1
",3.3254,0.842492902367,4.073047068763652
"COc1ccc(C2=NN(CC(=O)NCc3cccnc3)C(=O)CC2)cc1
",1.7331,0.8646989166769999,2.268757489463661
"CC1(C)C[C@H]([NH2+]Cc2ccc(S(N)(=O)=O)cc2)C(C)(C)O1
",0.7435,0.874137940658,3.945896966076804
"Cn1c(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)nc2ccccc2c1=O
",4.7053,0.3854277930690001,2.2317030646288885
"CCS(=O)(=O)[C@@H]1CSCCN1[C@H](C[NH3+])CC(N)=O
",-1.7181,0.643237337161,4.42795447098837
"COc1ccc(-n2ncc(C(=O)[C@@H]3CCCN(C(=O)c4ccnc(N(C)C)c4)C3)c2N)cc1
",2.6592,0.575743731654,2.97082897984105
"Cc1cccc(C)c1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
",3.28824,0.7598363542450001,2.698395024660215
"COCCOc1ncccc1C[NH2+][C@H]1C[C@H]2CC[C@@H]1C2
",1.3588,0.773897487916,4.938683048719441
"CCCC[NH+](C[C@H]1CCC(C)(C)C1=O)C1CC1
",1.8391,0.753999675537,4.899672934529319
"CCC[C@@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O
",2.9959,0.607985549555,3.1415452372882746
"CCC[NH+]1Cc2cccc(NC(=O)C(=O)N[C@H](C)c3cnn(C)c3)c2C1
",0.5445,0.697844069253,4.216676411172445
"Cc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1C
",3.3454,0.725383741715,2.5200968784127387
"COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(/C)c1ccco1
",1.958,0.459830524047,2.3258321679209555
"CO[C@H]1CCC[C@@H](C(=O)N2CCC[C@H](c3nc4sc(C)c(C)c4c(=O)[nH]3)C2)C1
",3.51264,0.831472100347,3.5987408530057623
"O=c1[nH]nc2ccc(Oc3ccc(CO)cc3)nn12
",0.7022,0.733675992106,2.366260971496546
"Cc1cccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccccc5c4n3C)C[C@@H]2C)c1
",3.67912,0.529538504594,2.9508476836126647
"Cc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1
",3.77044,0.5583822706880001,2.1924221600472773
"COc1cc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc(OC)c1OC
",4.1533,0.748952220018,2.052666325866694
"CCc1nn(C)c(NC[C@@H]2C[C@@H]2c2ccccc2)c1[N+](=O)[O-]
",3.1063,0.648539616623,3.264180082083957
"CCc1cc(C(=O)N(C)CCCS(C)(=O)=O)[nH]n1
",0.4788,0.8335412619320001,2.7494250413765307
"Cc1cccc(C)c1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",3.4939400000000003,0.784542794508,2.436369195463678
"CS[C@@H]1CCC[C@H](NC(=O)NCc2coc(-c3ccccc3)n2)C1
",3.815,0.837889477883,3.1899319039315293
"Cc1ccc(Nc2nc(Cl)nc(N)c2[N+](=O)[O-])cc1
",2.67242,0.505964875036,2.2326666950038074
"O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1
",3.5158,0.6955034127709999,2.000990978484742
"CC(=O)N(c1nc(CSCc2ccccc2)cs1)c1ccccc1F
",5.4002,0.562279593128,2.2859185438689504
"CC(C)Cn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2ccc(Cl)cc2c1=O
",4.4929,0.526794295079,2.979575435812965
"OC[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl
",3.0892,0.7964654018039999,2.943234564236052
"O=C([O-])c1cccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1
",-0.7858,0.71742098917,2.833730981765042
"CCN(CCc1nccs1)C(=O)[C@@H]1OCC[C@H]1C
",1.9591,0.8241077031049999,3.603664765106017
"CCc1nnc(-c2ccc(NC(=O)C(=O)N3CCC(COC)CC3)cc2)o1
",2.1225,0.8107085204979999,2.3522870007990613
"CCCN1C(=O)[C@](NC(=O)c2ccccc2C)(C(F)(F)F)N=C1C
",2.65402,0.911797830059,3.121147413370915
"C[C@H](Sc1nnc(-c2cccnc2)n1C)C(=O)Nc1cccc(Cl)c1
",3.6498,0.672632698979,2.5319083699345715
"CC(C)COCCNC(=O)N[C@H]1CCCC[C@H]1CO
",1.5093,0.6211288616489999,3.0478597954875912
"O[C@@H]1CCCC[C@H]1[NH+]1CCCCC1
",0.3587,0.6175601927359999,4.977186588527549
"CCCN(CC#N)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O
",3.87342,0.605923898653,2.5295834517165634
"COc1ccc(F)cc1NC(=O)NC[C@H](C)Cn1cccn1
",2.4886,0.860459286266,2.6222867258728653
"C=C(C)C(=O)[C@H]1CCOc2ccccc21
",2.6979,0.686059426382,2.9255175084045937
"CN1C[C@H](C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)CC1=O
",2.1395,0.804210879527,4.302096310040355
"CC(C)n1cc([C@@H](C)[NH2+]CCCC(=O)N2CCc3ccccc3C2)cn1
",2.4535,0.7754936569130001,3.6571918119422717
"CC(C)c1cc(-c2nn3c(Cc4ccccc4OC(F)(F)F)nnc3s2)n(C)n1
",4.1991,0.463136763645,2.9056153488716525
"CC/[NH+]=C(/NC[C@@H]1CCC[C@H]1O)N1CCC(C(=O)OC)CC1
",-0.9215,0.372912852805,3.968658990272543
"CC(C)(Cn1ccc(=O)nc1SCC(=O)[O-])S(C)(=O)=O
",-1.0915,0.509113153599,3.5127311800068224
"CC(=O)N1N=C([NH-])/C(=N/Nc2cccc(C)c2)C1=O
",1.51732,0.8215970465379999,3.2363237955955224
"COc1ccc2c(c1)[C@H](C(=O)N1CC[C@H]3[NH+]=c4ccc(Cl)cc4=C3C1)[C@@H](C)N2C
",0.4361,0.797516478038,4.523941232215479
"C[C@@H](c1ccc(F)cc1)S(=O)(=O)Cc1nnc(Cc2ccccc2)o1
",3.4755,0.6581424227179999,2.7817514901945923
"CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
",1.3848,0.654355029307,2.606822555552503
"CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C)s1
",4.3837199999999985,0.8559305664899999,2.03415451547386
"CC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4c(F)cccc4F)cs3)cc2[N+](=O)[O-])CC1
",3.9173,0.417373314584,2.4334597968764573
"O=C(NCc1nnc2ccccn12)c1cc(-c2ccccc2)cs1
",3.3878,0.610038050193,2.2339550141741995
"COC(=O)c1cccc(NC(=O)NC[C@@H](C)C[NH+]2CCCCC2)c1C
",1.60802,0.6900915774449999,3.7388343070960013
"Cc1cc(F)ccc1S(=O)(=O)NCC1(O)CCOCC1
",0.95392,0.8809935575660001,2.452281949237591
"CC(=O)N(c1nc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cs1)c1cccc(C)c1C
",5.46744,0.351442518815,2.697580499492414
"Cc1csc(Nc2ccc(NC(=O)c3c(C)cc(C)[nH]c3=O)cc2)n1
",3.75256,0.646379801209,2.269838488923895
"O=C1CC[C@H](C(=O)N[C@H]2CCc3ccccc32)N1
",1.0687,0.8282060437919999,2.903284796432158
"CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(F)c(F)c3)nc12
",5.2152,0.409486084178,2.3135146409671723
"Cc1ccc(NC2=C(C(NC(=O)c3ccncc3)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C2)cc1
",5.7385199999999985,0.505187333645,3.0650256830839275
"CCCNC(=O)NCC1(C)Cc2ccccc2C1
",2.5007,0.840769465042,2.41041452101454
"CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
",2.8481,0.854301587978,2.5625755728469777
"COc1ccc(C(=O)C2CCN(C(=O)N[C@@H]3CCCC3(C)C)CC2)cc1
",3.8782,0.804287455517,2.7788602737655275
"C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)c2ccc(Cl)c(Cl)c2)C1=O
",4.132,0.578119588286,2.7710041067062825
"C/C(=N\NC(=O)[C@H](C)Oc1ccc(Cl)cc1)c1ccccc1
",3.6477,0.658106034243,2.2792549640862654
"Cc1ccc(NC(=O)CS[C@H]2[NH+]=c3cc[nH+]cc3=[NH+]2)cc1F
",-2.98228,0.5862819887240001,4.914011043490731
"Cc1noc(C)c1[C@@H](C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
",4.20084,0.816573894604,2.886689957749613
"Fc1ccccc1OCCCNc1nnnn1-c1ccccc1
",2.6824,0.676617061511,2.074980496955733
"N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1
",-1.75112,0.5874346581800001,4.6252308831645115
"C[C@H](Cc1cccs1)NC(=O)CC1CCCCC1
",3.7657,0.83707793955,2.5343794436568348
"C[C@@H](C1CC1)n1nccc1NC(=O)c1cc(=O)[nH]c2cc(F)ccc12
",3.087,0.756402991243,2.9851604609421543
"Cc1c(CC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cccc1[N+](=O)[O-]
",0.62752,0.629944706208,3.9508058637216745
"C[S@@](=O)c1ccc(CN2CC[C@H](S(=O)(=O)NC3CC3)C2)cc1
",1.0801,0.851263643461,3.3181742243774126
"C[C@@H]1CCC[C@H](NC(=O)CSc2nc(N)c(C#N)cc2C#N)[C@@H]1C
",2.44016,0.81101945875,3.5523781066678963
"CCOc1ccccc1CNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
",2.4053,0.708340115474,2.0708250173250717
"COc1ccc(NC(=O)Nc2cccc(-c3noc(-c4cccs4)n3)c2)c(OC)c1
",5.1263,0.429553872919,2.177276685258084
"COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N2CCNC(=O)C2(C)C)c1
",1.4145,0.748849951418,3.672275731574425
"COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1
",4.9195,0.227842060748,2.2164529343716275
"CC(C)=CCC[C@H](C)C[NH+]1CCN(Cc2ncccc2C)CC1
",2.47302,0.7795688764899998,4.132004264011536
"O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1cccc(F)c1
",3.5396,0.909755912454,2.3721938899628707
"O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2)c([N+](=O)[O-])c1
",2.6546,0.493744307598,2.2523836346142474
"CCOC(=O)c1cn(C)nc1NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
",3.0028200000000003,0.6125900629959999,2.301827314683619
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(OCC(N)=O)cc1
",-0.539,0.7016625878820001,3.6628059392889916
"Cn1nc(CO)cc1-c1ccccc1
",1.5794,0.783563809409,2.034668277999831
"Cc1ccccc1-n1nc(C(=O)OCCOC(C)C)c2c1CCC2
",3.25122,0.593475716961,2.3466945686959004
"Cc1cc(C(F)F)nc2c1C1=NC(c3cc(Br)cs3)=NC(=O)[C@H]1S2
",4.4020199999999985,0.682346261518,4.263869973646462
"COc1ccc(Br)cc1C[C@@H](O)C(C)(C)[NH+]1CCCC1
",1.8184,0.861166105214,4.083110894282823
"CCNS(=O)(=O)[C@H]1CCN(Cn2cc(C)n(-c3cc(C)on3)c2=O)C1
",0.21494,0.8004860687809999,3.6235676850224223
"O=C(COc1ccccc1)/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21
",3.9029,0.7877780419,2.8647645207474675
"C[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
",2.5093,0.6919660564669999,4.393082136072763
"CC[NH2+][C@@H](Cc1cccs1)[C@]1(N(C)C)CCC[C@H](C)C1
",2.753,0.850636585932,4.580639519647737
"CCNC(=O)[C@@H](C)NC(=O)N[C@@](C)(CC)C(=O)[O-]
",-1.2712,0.581973360486,3.548234822158939
"CC(C)CCC[C@H](C)NC(=O)[C@H]1CC[NH2+][C@H]1C
",1.2892,0.7312807823440001,4.363528242073921
"Cc1ccc2cccc(NC(=O)[C@@H](C)SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)c2n1
",5.7686199999999985,0.31236830751,2.9810125777850747
"Cc1c(-c2csc(NC(=O)[C@@H](C)n3c(C(C)C)nc4ccccc43)n2)cnn1C
",4.52482,0.503364119049,2.9849577360303283
"Cc1ccc(CC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)s1
",1.96852,0.929495001497,3.2315323186442613
"CC(C)NC(=O)C[NH+](C)Cc1nc2ccc(N)cc2o1
",-0.0507,0.688817275844,3.917087957219886
"Cc1cccc(C)c1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)c1C
",5.51755,0.497333714074,2.8677276511274705
"CN(C)c1ccc(C(=O)NC[C@H](O)c2cccc(OC(F)F)c2)c(F)c1
",2.9565,0.781481951361,2.6965325603830177
"O=c1[nH]nc(CCNc2ccc3cc(Br)ccc3n2)[nH]1
",2.0633,0.6847027530750001,2.67781049035165
"COC(=O)C(C)(C)NC(=O)c1ccc(C)cc1
",1.67642,0.817421537203,1.8352696587636323
"O=C1CN(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN1C1CC1
",2.1396,0.8507836016179999,2.9396736131239627
"O=C(COc1cccc2c1NC(=O)CO2)Nc1ccccc1Cl
",2.6884,0.8983317037270001,2.1365845282185902
"CC(=O)NCCCN(C)C(=O)Cc1ccc(F)cc1F
",1.4919,0.812503070486,2.0849593851350274
"O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCCc1ccc(Cl)cc1
",4.3089,0.343267761994,2.127234479068651
"CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2
",4.15142,0.590576797552,2.759392255275296
"SC[C@H](C[NH+]1CCCCCCC1)c1ccccc1
",2.549,0.769062808941,4.0158372196979215
"COc1ccc(OC)c(NC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)c1
",2.9746,0.89642811918,2.537493635373357
"CCC[NH+](CC(=O)N[C@H]1CCCCNC1=O)[C@@H](C)c1ccccc1Br
",1.5899,0.644071040583,4.282837817575799
"Cc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)c(OC[C@H]2CCCO2)c1
",3.18622,0.764952244058,3.1816054303500665
"Cc1c(NC(=O)C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)cccc1C(N)=O
",3.2166200000000003,0.683719841544,2.504478494448953
"CN(Cc1ccc(Br)cc1)C(=O)N[C@@H]1CCOC1
",2.3794,0.931313597114,2.5852678181782416
"N#CC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1
",-2.39812,0.5094070682249999,5.888206688985993
"COc1ncccc1C(=O)Nc1cnn(CC(=O)N(C)C)c1
",0.6272,0.8907734663779999,2.2681932184730123
"CC(C)[NH+](Cc1cc(F)ccc1Br)C1CCOCC1
",2.5605,0.893427726717,4.010647224893803
"CCS(=O)(=O)c1ccc([C@@H](C)N[C@@H](C)c2csc(C(C)C)n2)cc1
",4.4719,0.7510997506270001,3.1657481507616216
"COc1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1
",3.5129,0.76903046911,1.927725741671148
"Cc1ccc(-c2nnc(C[NH+]3CC[C@H]3c3ccc(Cl)cc3)o2)cc1
",3.22832,0.7802787420880001,3.824471464371088
"CC1(C)CCC[C@H]1NC(=O)NCCc1nnc2n1CCCCC2
",2.4249,0.895023625678,3.1523484382987874
"COc1cc(OC)c2c(c1/C=C\C(C)(C)O)O[C@H](c1ccccc1)CC2=O
",4.1944,0.823253446701,3.214318263526612
"Cc1ccccc1-c1nnn(CCn2cnc3ccsc3c2=O)n1
",2.12012,0.571583725126,2.5274589578361724
"O=C(CCc1cccnc1)Nc1ccccc1-n1cncn1
",2.2336,0.7846202095479999,2.044195309849478
"CO[C@@H]1CCCC[C@H]1NC(=O)NCc1ncoc1C
",1.73982,0.877472834513,3.464339911597897
"COc1ccc(/C=C/C(=O)N2CCN(c3ccc(-c4noc(C5CC5)n4)cc3)CC2)cc1OC
",3.9932,0.47591939587,2.357173557101195
"Cc1ccc(/N=N/c2ccc(NC(=O)CCC(=O)[O-])cc2)cc1
",2.87902,0.824570726532,2.473291488950164
"CS[C@H]1CC[C@@H](Nc2ccc(S(=O)(=O)N3CCCC3)cn2)C1
",2.5621,0.889790922377,3.2330934461392564
"CCC(=O)c1cccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)c1
",4.1733,0.732382709104,2.267437181771353
"c1c2c(cc3c1CCC[NH2+]C3)CCCC2
",1.575,0.663475609503,3.528754657265456
"CCOC(=O)C1(C)CCN(S(=O)(=O)c2cc(C)c(F)cc2F)CC1
",2.62712,0.771177129066,2.489104678990019
"O=C([O-])c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1
",-0.2595,0.721886415429,3.945721463359909
"C[C@@H]1CC[C@@](C#N)([C@]2(O)CCC[NH+](C)CC2)C1
",0.74608,0.7186705116709999,5.684689206502213
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",2.5215400000000003,0.600730581764,2.8957537724889075
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",1.6407,0.8200616048880001,1.5427781712338415
"COc1ccc(C(=O)NNC(=O)CC2CCCCC2)cc1
",2.4266,0.836816804664,1.7960836204321708
"CC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(Cc3cccc(C)c3)c2=O)CN(C(C)=O)CC4)c1
",3.67782,0.400290122448,2.6001164175773983
"C[C@H](Sc1ccc(Cl)cc1)C(=O)OCC(N)=O
",1.8491,0.660885246607,2.4543007564388444
"C[C@H](Sc1ccc(F)c(F)c1)C(=O)NCCc1c[nH]c2ccccc12
",4.2856,0.6180180402709999,2.565137189002828
"N#Cc1c([O-])nc(SCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1
",2.61768,0.421588536046,2.8078913053464234
"CCNC(=O)NCCCC[NH+]1CCN(c2cccc(C)c2)CC1
",0.7992199999999999,0.661853202825,3.319132080666141
"COC(C)(C)[C@H](O)CCC[C@H]1CCCO1
",2.1216,0.7416767898019999,3.465985437721573
"CC[NH2+][C@@H]1c2ccc(C)cc2O[C@H]1C
",1.40032,0.760667428456,4.3042307253631495
"CC(C)CNC(=O)[C@H]1CSCN1C(=O)[C@H]1COc2ccc(F)cc2C1
",2.0505,0.890195826217,3.293215391063208
"C[C@H](NC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccncc1
",2.3427,0.753887933803,3.678710406536865
"CCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccncc2)c1
",1.4296,0.579857597774,2.0277789578361727
"COC[C@](C)(O)CNC(=O)Nc1ccccc1OC
",1.2141,0.7330901738590001,2.526622132787072
"CC[C@@H](C)N(C)C(=O)c1ccc(C)c(O)c1
",2.57112,0.849876719138,2.4960229748391214
"C[NH+](C)Cc1ccnc(Cl)n1
",-0.2255,0.646337468896,4.156558797835691
"Cc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)nc1
",3.12982,0.930037595807,2.309050721625596
"Cc1ccc(CNc2nccnc2C#N)c(OC[C@@H]2CCOC2)c1
",2.6841,0.876096862904,3.015294556228058
"C[C@@H]1CCN(c2cncc(C(=O)[O-])n2)[C@H](C)C1
",0.4649,0.7588027215600001,3.762751985265817
"Cc1ccc([C@@H](N)C(F)(F)F)cc1
",2.5571200000000003,0.719911436856,2.425103906901036
"COc1cc(C[NH2+]C(C)C)ccc1OCc1c[nH+]cn1C
",0.8986,0.8363116859899999,4.0320850806668505
"CN(C)c1ccc(NC(=O)CCS(C)(=O)=O)cn1
",0.5208,0.8610946515979999,2.2054125413765298
"O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
",2.6565,0.7654158329899999,2.7284635020855195
"C[C@@H](O)CCC(=O)N[C@H](C)c1ccsc1
",2.0863,0.812269972563,2.9797355315302028
"CN1CCO[C@@H]([C@H](NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c2ccc(Cl)cc2)C1
",1.0765,0.708156293057,4.465072081202064
"CCn1nc(CC(C)C)cc1C(=O)N1CCC[C@]2(CN(C)C(=O)O2)C1
",2.1583,0.83897029156,3.8116761071123495
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)[C@@H]1CSCCS1
",0.1695,0.724469372653,4.914145083225543
"CCCCN(C[C@@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1ccncc1
",-0.3388,0.8132199408249999,3.81388507632677
"CCCc1cc(N2CCN(c3ccc(C#N)cn3)CC2)n2nccc2n1
",2.27508,0.722216483916,2.6330792870345117
"CS/C(=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C
",4.6195,0.520291482157,2.686269874079045
"Cc1nc([C@@H](C)[NH2+]CC2CCN(C(=O)OC(C)(C)C)CC2)cs1
",2.72302,0.912215698112,3.713484602134949
"CCN(C(=O)Cc1ccc(-n2cccc2)cc1)c1nc2ccccc2s1
",4.6826,0.494510633109,2.231560865981878
"COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)n(C)n2)cc1
",4.0902,0.577433899905,2.6385634178784
"COc1ccc([C@@]2([NH3+])CCCc3ccc(OC)cc32)cc1
",2.5256,0.939661860254,3.088241306736143
"COc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cn1
",1.6631,0.8206662429800001,2.2720354460507584
"C[C@H](C(=O)Oc1ccc(NC(=O)c2cccs2)cc1)c1ccsc1
",4.771,0.505137016215,2.6730843698926545
"CCOC(=O)c1cc(NC(=O)c2cc3ccccn3c2)c[nH]1
",2.6964,0.7237619354800001,2.641169511032912
"CNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(SC)cc2)cc1
",2.9685,0.605957154896,2.057332229937206
"Cc1ccccc1O[C@@H](C)CC[C@H](C)[NH+]1CCCCC1
",2.99982,0.834340843321,4.1834683019263545
"CCn1c2ccccc2c2cc(C[NH2+][C@H]3CCCc4ccccc43)ccc21
",4.9554,0.511919284507,3.334041340449688
"COc1ccc(C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)cc1O
",0.2015,0.848499423672,3.2759133580181947
"C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1
",4.1111,0.713300491814,2.8217793594963365
"CC[C@@H](NC(=O)N(C)[C@H]1CCC[C@H](C)C1)c1nc(C(F)(F)F)cs1
",4.8331,0.796037844789,3.7125054547044747
"N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccccc1
",2.73728,0.663974275642,3.361278468372939
"O=C(Nc1ccccc1C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccco1
",3.4743,0.578527807038,2.6247124559951978
"CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4nc(C)sc4c3)o2)cc1
",5.31962,0.472586217154,2.1186358519479125
"O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cc(Cl)ccn1
",4.7642,0.707989536085,2.041954126417526
"CC1(C)CCC[NH+]([C@@H]2CC[C@@](C#N)(NC3CC3)C2)C1
",1.25818,0.813100422922,5.308802255174556
"Cn1c(CCNc2ncnc3cc(F)c(F)cc23)nc2ccc(F)cc21
",3.5884,0.591425322795,2.4273629613971317
"COCc1cccc(NC(=O)N(C)[C@@H](C)Cc2ccc(Cl)cc2)c1
",4.5813,0.794591899947,2.461914979386989
"CS(=O)(=O)Cc1ccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)cc1
",1.341,0.820250111347,3.3539999676341385
"Cc1cc(NC(=O)CC2CCCC2)n(-c2nc([O-])c3cnn(-c4ccc(F)cc4)c3n2)n1
",3.0411200000000003,0.510670852195,2.910955220656806
"Cc1ccc(-c2noc([C@@H](C)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1F
",4.27042,0.469231942662,2.929459613424209
"CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCOc3ccccc32)c1
",2.4403,0.744393940173,2.320562174619388
"O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2
",4.8792,0.652643524562,2.0689484470451216
"O=C(NCc1ccc2ncccc2c1)[C@H]1CCC(=O)N(C2CCCCCC2)C1
",3.8124,0.796628110253,2.6803276887527527
"CN(C)c1ccc([C@H]2CC(=O)c3cnc(N)nc3C2)cc1
",2.0375,0.91652478543,2.8240168347674333
"CCOC(=O)N1CCc2nn(CC(=O)N(CC)c3ccccc3)c(=O)cc2C1
",1.811,0.790413842427,2.5070760938350087
"CCN(/C=C/c1nnnn1-c1ccc(I)cc1)CC
",2.5794,0.7587643118790001,2.9448027896783633
"C=C(C)CN(CC)C(=O)c1cc2ccccc2oc1=O
",2.8312,0.629997999679,2.225572578608221
"COCCCC[S@](=O)[C@H](C)c1ccc(Cl)cc1Cl
",4.2297,0.676375442879,3.3512470534059524
"COC(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)cc([N+](=O)[O-])c1
",2.69978,0.505174191498,2.0780124401900206
"Cc1cccc(OC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1
",2.54522,0.510345513984,2.7054512595247626
"COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)ccc21
",3.03172,0.379636012062,2.446107698256688
"Cc1cccc(C)c1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
",4.18282,0.645430066306,2.437104467739585
"Cc1ccc(N2CCCN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)nn1
",0.83462,0.826113144648,2.838405661375523
"O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",3.9551,0.5271573702269999,2.3163909415951056
"COc1ccc(CN(C)C(=O)[C@@H](C)N2CC[NH+](C3CCCC3)CC2)cc1F
",1.3243,0.82050370978,3.852994822231064
"O=C1C[C@@H]2NCCc3cccc1c32
",1.4598,0.649596567907,3.022446059794582
"CNC(=O)[C@@H](C)NC1=[NH+]CCCC1
",-1.6265,0.511864597338,4.462838974774338
"CN1CC[NH+](C)C[C@H]1C[NH2+]Cc1ccc(C(=O)[O-])cn1
",-3.6628,0.5858208360980001,5.617425444783498
"C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccc(Cl)cc5n4CCO)o3)cc2C1
",5.2106,0.382945363551,3.2634089338962764
"Cc1occc1C(=O)NC1[C@H](C)CCC[C@H]1C
",3.14252,0.843672796158,3.1612102504049333
"CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCO
",2.54972,0.701875001675,3.5361491027355445
"NS(=O)(=O)c1ccc2c(c1)CCN2CCCNC(=O)C1CCCC1
",1.393,0.765718901406,2.187064704442508
"O=C(N[C@H]1CC=NN1C1CC[NH+](C[C@@H]2C=CN=N2)CC1)c1ccccc1
",0.8294,0.835962482009,5.092333044949625
"CCc1noc(CN(C)C(=O)Nc2ccccc2OC[C@@H]2CCCCO2)n1
",3.2438,0.7873274021019999,2.8644586185561973
"Cc1ccn(CCNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1
",0.13682,0.665976035652,2.4715967971559683
"Cc1ccnc([C@@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C2CC2)n1
",1.90382,0.59302257776,3.105416750534916
"[NH3+][C@@H](c1ccccc1)c1nnc(CSc2ccccc2)o1
",2.6932,0.7322602474500001,3.0833258476790704
"CC[NH+](C)CC(=O)N(C)CCC[NH3+]
",-2.3886,0.509506348348,5.326072685181578
"COCCN1C[C@@H](NC(=O)N2CC=C(C3=c4ccccc4=[NH+]C3)CC2)C=N1
",-1.7908,0.684789273161,4.4938358487262215
"Cn1c(CSCc2ccc(-n3cccn3)cc2)nnc1-c1ccccc1
",4.1012,0.499208840029,2.30003068826486
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1
",3.6351,0.603240739425,2.5760866441401458
"COc1cc(F)cc(CNC(=O)[C@H]([NH2+]C2CCOCC2)C(C)C)c1
",1.2175,0.794485484727,3.672674336447839
"CCc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@H]3C)cc1
",3.9333,0.7631952026369999,2.609831013488201
"Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C(F)(F)F)c1
",3.11214,0.6889821680589999,2.477266340430498
"CN(C)c1ccc([C@@H](O)CNS(=O)(=O)c2ccccc2Br)cc1
",2.527,0.782300322176,2.557963723014071
"CC[C@@H]([NH2+][C@@H]1CCc2c(OC)cccc21)[C@H]1CCCO1
",2.2035,0.89715525589,4.288893555267291
"CC(C)CC(=O)N[C@@H]1CC(C)(C)Cc2nc(N3CCOCC3)ncc21
",2.489,0.906226983761,3.1250699114916056
"CCC(CC)c1nnc(NC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)s1
",3.0272,0.8854200196700001,3.142102149104112
"CCOC(=O)C1(O)CCN(c2ncccc2C#N)CC1
",0.8476799999999999,0.835795729919,2.5843960151716576
"C[C@@H]([NH2+]CC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(C)C)cc1
",1.1304,0.8269667158439999,3.7769971751970832
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)c1cccn(Cc3ccccc3)c1=O)C2
",3.8412,0.867883631852,3.9300139624383776
"C[C@@H]1CN(C(=O)Cc2ccncc2)CC[C@@H]1[NH3+]
",0.103,0.8099667859370001,3.587530626837012
"O=C(NC(=S)N1CCCC[C@H]1c1cccnc1)c1cccnc1
",2.7185,0.855958349656,2.70336729854302
"CCc1ccc(NC(=O)C(=O)NCc2cccnc2OC(C)C)cc1
",2.6861,0.788465500975,2.0661121152975213
"C[C@H]1CC(C)(C)C[C@](O)(C2(C[NH3+])CCCCCC2)C1
",3.1462,0.732503468094,4.328567130532806
"O=C(CCc1ccccc1)N1CCCC[C@@H]1CCN1CCOCC1
",2.7226,0.8000060034119999,2.4628305661336447
"CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)Cc2cccnc2)C1
",3.6737,0.5894088156889999,3.022292193240556
"O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cccnc1Cl
",1.6268,0.543610579099,2.112160882395054
"C[C@@H]1CN(C2CCN(Cc3cc(Br)ccc3O)CC2)CCO1
",2.8398,0.8828082821369999,2.7817165379962248
"CCN(C(=O)NC1CCN(S(=O)(=O)C2CC2)CC1)[C@@H](C)C(C)C
",2.019,0.804475959136,3.0693802966044164
"CC(C)c1cc([C@H]2CCCN2C(=O)c2ccccc2)no1
",3.7753,0.8358277410699999,2.682800537505376
"Cn1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(-c2ccncc2)n1
",2.48428,0.5824946128,2.651414743789349
"CC[NH+]1CCN(c2ccccc2NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
",2.519,0.7882820703210001,3.220120321918876
"Cc1ccn2/c(=N/C(=O)c3cc(C(C)C)n(C(C)(C)C)n3)[nH]nc2c1
",2.78682,0.77404310139,3.3556953538237018
"CNC(=O)NCC(=O)Nc1cccc(OCc2cccc(F)c2)c1
",2.2722,0.761132993578,1.8868760166597018
"C1C[C@H](C2CC2)C[C@H]([NH+]2CCC(OCC[NH+]3CCCC3)CC2)C1
",0.6978,0.7494988237000001,5.628224179961238
"Cc1ccccc1C1=Nn2c(nnc2-c2ccccc2F)SC1
",3.75072,0.6998907617199999,2.4584906340530535
"Cc1cc(C)cc([C@@H](C)NC[C@@H]2CN(C3CC3)CCO2)c1
",2.81724,0.895514556921,3.1009536237076336
"COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc([O-])c3cnn(-c4ccc(C)c(C)c4)c3n2)cc1
",3.18986,0.38845440944,2.8488611818614924
"Cc1c(C(=O)NC[C@H]2CC[NH+](C)C2)cnn1-c1ccncc1
",-0.15988,0.8510069872,4.062592347238157
"CC(=O)c1ccc(N2CCN(C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)c(F)c1
",2.2167,0.717188579094,2.84966721354766
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1csc(C2CC2)n1
",3.6363,0.78839128876,3.2405590774877457
"CN(CCC1CC1)C(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",3.514,0.7640924654819999,2.01935621246707
"COc1ccc(CN2Cc3ccccc3C[C@@H]2c2nnc(C)o2)cc1O
",3.39182,0.76146831057,2.907001483459944
"Cc1cc2c(c(=O)n1CCCn1ccnc1)[C@H](c1cccc(Cl)c1)C(C#N)=C(N)O2
",3.3151,0.6687814045570001,3.194616017684698
"CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc(C(F)(F)F)cs1
",3.0734,0.8260960040909999,2.429131427425066
"COc1ccc2c(c1)N(C(=O)[C@@H](C)Cc1cccs1)CCO2
",3.3609,0.8513409079359999,2.819204450084138
"COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nn1
",2.5457,0.698169080368,1.9877519358639968
"CN(Cc1ccc(Br)s1)CN1C(=O)NC2(CC[NH+](C)CC2)C1=O
",0.499,0.736324017036,4.200761834277808
"CN(CC1CC1)C(=O)NCC(C)(C)c1ccc(Cl)cc1
",3.669,0.858995847091,2.1987286159042583
"Cc1cc(F)cc(-c2cc(Cl)nc(C)n2)c1
",3.55294,0.6910434177179999,2.226364908914766
"O=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)NC[C@@H]1COc2ccccc2C1
",2.0902,0.8374288455769999,3.1897883874012787
"C[NH+]1CCC[C@@](C[NH3+])(N2CC[NH+]3CCC[C@@H]3C2)CC1
",-2.9714,0.512996937395,6.965023075402362
"Cc1cc(-c2nnc(CN3CCNC[C@H]3C#N)o2)c(C)o1
",1.24382,0.918456334235,3.4459797682746043
"CCCCC[NH+](C)[C@@H]1CCC[C@@H]1C[NH3+]
",0.1019,0.5855513192239999,5.49394234883263
"NS(=O)(=O)c1ccc(Cl)c(C(=O)OCCSc2ccccc2F)c1
",3.0756,0.460198048573,2.1420684683256823
"C[NH+](C)CCN1C[C@H](C(=O)Nc2cc(F)ccc2Cl)CC1=O
",0.4106,0.8401426059579999,3.4582664281061137
"CCC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@H]1S[C@@H](C)CC
",3.5562,0.813305427675,4.411862539324342
"Nc1ccc(NC(=O)CCSCc2ccco2)c(Cl)c1
",3.7772,0.610416372626,2.195456686079696
"Nc1cc(N)nc(SCc2cc(-c3cccs3)on2)n1
",2.6498,0.561684300928,2.669123222447139
"CC(=O)Nc1ccccc1CN1CCC[C@@H](c2nc3ccccc3n2C(C)C)C1
",4.9552,0.641741658052,2.7100769822459583
"CCSc1nncn1/N=C/c1ccc(COc2cccc(Cl)c2C)o1
",4.40612,0.431909850725,2.7487550823304883
"O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccccc1-c1ccccc1
",1.6116,0.869366676547,4.281991056407585
"COC(=O)c1occc1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1
",1.3851,0.833326095001,3.5818766970505944
"O=C(CCCOc1cccnc1)N1CCOC[C@@H]1C1CC1
",1.878,0.7554129769969999,2.826505833848376
"CCN(Cc1ccccn1)c1ccc(F)cc1CC[NH3+]
",2.0316,0.8798669730959999,2.8460874553104656
"O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1
",3.249,0.545584039225,2.085632624345488
"CCCc1ccccc1N1CC[NH+]2CCCC[C@@H]2C1
",1.8965,0.876320201348,4.263286889619874
"Nc1nccnc1C(=O)N1CCN(C(=O)C2CC2)CC1
",-0.2468,0.83057617626,2.1767924437430857
"CSc1nccnc1CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C
",2.6397,0.787146528824,3.1232582285085773
"COc1ccc(C(=O)C[C@@H]2S/C(=N\N=C\c3ccccc3O)NC2=O)cc1
",2.5953,0.452453277855,3.2738026591310057
"C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
",5.6846,0.313905028191,2.437717220875353
"Cc1nc(C[C@H](O)CCOc2ccccc2)sc1C
",3.1324400000000003,0.8700195825120001,2.6202212452131075
"CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c1
",3.1331,0.8595094756,2.7206673434408457
"C[C@@H]([C@@H](C)C(=O)[O-])N1C[C@H]2C[NH2+]C[C@@H]2[C@@H]1C
",-1.7256,0.66040681685,6.002279902534272
"CCOc1cc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccncc4)n3)CC2)ccc1OC
",2.2017,0.613107071185,3.4807113959100895
"Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1
",4.73764,0.625206460716,1.9692605536197616
"C[C@@H](Sc1ccccn1)C(=O)Nc1cc(C(N)=O)ccc1C[NH+](C)C
",0.9443,0.651585847088,3.458363002748173
"CCc1nn(C)cc1C(=O)Nc1cc(Cl)ccc1F
",3.0273,0.929606848373,2.2181016062464103
"C[NH+](C)[C@@H](CNC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccccc1
",1.6102,0.842815893986,4.016038822230621
"Cc1ccc(OCC(=O)Nc2ccc(C)c(N)c2)c(Br)c1
",3.66564,0.805969716967,1.8624046283897293
"NC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc2[nH]ccc2c1
",2.3557,0.662064399974,2.2232567310687905
"CC(=O)[C@H](C)n1c([C@@H](C)NC(=O)c2ccco2)nc2ccccc21
",3.2703,0.767802988068,3.0034652186764847
"CSc1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c1
",2.86,0.515430585107,3.711040420307056
"CC[NH+](CCNC(=O)c1cc(C(C)C)no1)C(C)C
",0.841,0.782425059338,4.085419887747043
"CN1C[C@H](c2ccccc2)Oc2ccccc2C1=O
",2.8923,0.7754099266410001,2.4527830633949246
"COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCC(=O)N2CCCC2)c(OC)c1
",4.4761,0.5065874402189999,2.8639678726903544
"COc1ccc(-c2nc(Cn3cc[nH+]c3C(C)C)c(C)o2)c(OC)c1C
",3.76294,0.6546202770539999,3.4103256433098146
"Cn1nnc2cc(C(=O)N3CC[C@H]3c3ccc(F)cc3)ccc21
",2.6946,0.72787713551,2.6737561306064794
"O=C(Nc1cccc(-c2cnco2)c1)c1ccc(C(F)(F)F)cc1
",4.6127,0.728007735107,2.0550029397366245
"CCO[C@H]1CCCN(C(=O)NNC(=O)CC2CCCCC2)C1
",2.1985,0.784253722121,2.829769285248972
"C/C=C\C=C\C(=O)Nc1ccccc1COc1ccccc1
",4.3364,0.6088702634040001,2.0665798475713717
"CC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
",2.26548,0.676332484954,2.9712621517045523
"CC[C@@](C)(NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)[O-]
",-0.35986,0.803836230485,3.446276661225665
"NC(=O)Oc1ccc2ccsc2c1
",2.3588,0.7560316577189999,2.2708992094682863
"CS(=O)(=O)N[C@@H]1CC[NH+](Cc2ccc(F)c(C(F)(F)F)c2)C1
",0.5509,0.8015236060459999,4.384442486928975
"COC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C
",3.05562,0.812129546215,2.2194412814255102
"COCCOc1ccc(CNC(=O)N2CCC[C@H](C)CC2)cn1
",2.4384,0.817309099243,2.5875743124246604
"CCN(C(=O)c1cccc(C(F)(F)F)c1F)C1C[NH2+]C1
",1.2522,0.846097572641,3.2914670290634263
"CCc1nn(C)cc1C[NH2+][C@@H](CC)C1CCCCC1
",2.4048,0.841201656771,4.0217956041874645
"C[C@@](Nc1ccccc1F)(C(N)=O)c1cc(F)cc(F)c1
",2.9165,0.902821037242,2.7960802945903933
"CNC(=O)c1ccc(CSCC(=O)N2CCO[C@H]3CCCC[C@H]32)cc1
",2.4494,0.8737420192640001,3.0326825888654056
"CC(=O)Nc1cc(Cl)c([N+](=O)[O-])c2cccnc12
",2.7548,0.664518067212,2.3613447823498426
"O=C(NCC1(CN2CCOCC2)CCCCC1)N1CCOC[C@@H]1C1CC1
",2.0895,0.813946287509,3.2559390381158133
"COc1cc(C(=O)N(C)Cc2ccc(Cl)s2)ccc1OCc1cscn1
",4.7178,0.5421870058380001,2.385646745180916
"O=C(Nc1ccc(Cl)cn1)[C@@H]1CCC[NH+](Cc2c[nH]nc2-c2ccccc2)C1
",2.5587,0.618787232114,4.17478838140396
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cs1
",2.0227,0.734239268686,4.067596857429322
"COc1ccccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",3.7248,0.766323698656,2.1121524233764823
"C[C@H]1CCN(C(=O)NCCNC(=O)C2CC2)C[C@@H]1O
",-0.0751,0.643533572852,2.9812378405919784
"Cc1ccc(NC(=O)CC[NH2+][C@@H]2CCN(C3CC3)C2)c(Cl)c1
",1.77712,0.844558930828,3.5686601750043785
"O=S(=O)(/N=C([O-])/C=C/c1ccc2c(c1)OCCO2)c1ccc(Br)s1
",2.4427,0.550360877929,3.0622637994651316
"Cc1cnc([C@H](NC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)C2CC2)s1
",4.47222,0.735220779326,3.7736460928408397
"Cc1ccccc1C(=O)Nc1nc(C)c(C(=O)Nc2ccccc2Cl)s1
",4.91794,0.640579147601,1.901647824553228
"Cc1c(O)n[nH]c1C(=O)NN=Cc1ccc(Cl)cc1Cl
",2.49442,0.599813919011,2.6829034876991287
"CC1=C([C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c2c(C)n[nH]c2[O-])[C@@H](O)N=N1
",4.86762,0.526049217062,3.991018013850842
"C[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1N1CCCCC1
",2.6085,0.813283570976,3.2833385232668704
"C[C@H]1CCCC[NH+]1CCNC(=O)c1cccc(N2CCCNC2=O)c1
",0.7934,0.750891281714,4.047540281173099
"C[C@H]1C[C@H]([NH3+])CN(CCSc2ccccc2)C1
",1.731,0.832684646083,3.5703644572922717
"Cc1cc(C[NH+]2CC[C@H](CNc3cccc[nH+]3)C2)ccc1-n1cncn1
",0.90672,0.705072007458,5.033058919075501
"CSc1nc(-c2ccco2)nc(C)c1C(=O)NCC[C@@H](O)C(C)C
",2.90372,0.585227954093,3.0917065042800065
"CC(C)NC(=O)CNC(=O)[C@@H]1CC[NH2+][C@H]1C
",-1.401,0.5853422108290001,4.14061654538951
"COc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1O
",3.1463,0.870528310013,3.0917653806139618
"Cc1ccccc1CCNC(=O)C[NH+]1CCCNCC1
",-0.46808,0.707309569542,3.8306111740031046
"COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(OC(C)C)cc2)c1C
",4.10144,0.469475372869,2.3234381140046967
"O=C(COc1cccc([N+](=O)[O-])c1)N(C1CC1)[C@@H]1CCc2ccccc21
",3.6521,0.5719074277480001,2.7339171757676346
"C[C@@H](CC[NH+](C)C)[NH2+][C@H]1CSCC(C)(C)C1
",0.0046,0.7203251263089999,6.107404738591657
"Cc1n[nH]cc1CN1CCCC[C@H]1Cc1ccccc1
",3.31532,0.906706859045,2.9548759719170548
"CCc1sc(C(=O)N2CCCCCC2)cc1C
",3.63512,0.765168894942,2.091816581840556
"Cn1cccc(NC(=O)c2cccnc2SC(F)F)c1=O
",2.3473,0.881335133089,2.374872267647022
"CCn1nc(C)c2[nH]c(=S)n(CCCS(C)(=O)=O)c21
",1.65841,0.859668570929,3.0475086720313036
"O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)Nc1ccc(Cl)c(Cl)c1
",4.1080000000000005,0.658193449635,2.6600925610283035
"Cc1ccc(Cn2ccc(NC(=O)COc3ccc(I)cc3)n2)cc1
",3.86192,0.565744966079,2.0380339284843347
"CCN(CC)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1
",1.8036,0.818318526181,3.3543386737395204
"COc1cccc(NC(=O)CCC2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
",2.8315,0.841165108106,2.5510814834599422
"CN(Cc1nc(-c2ccncc2)no1)C(=O)[C@H]1CCCO1
",1.269,0.852150579879,2.8729630847941507
"Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1
",2.70462,0.8104900680249999,2.3148970094474666
"CCCCOCCSc1ccc(N)c(C)c1
",3.48602,0.43932135374,2.167776167656024
"O=C1CCCN1C[C@H](O)C[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1
",1.6037,0.8021990350220001,3.880902367381124
"COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)Cc1occc1C
",3.35142,0.612192998118,3.2186557471189983
"COc1cccc2cc(C(=O)N3C[C@H](C)[C@H](N4CCOCC4)C3)oc12
",2.2341,0.856771648817,3.230849896557713
"COC[C@@H](C)NS(=O)(=O)c1ccc(Br)c(C)c1
",2.07072,0.906790338473,2.5203450373752982
"C[C@@H](COc1ccccc1C(F)(F)F)NC(=O)N(C)C[C@@H]1CCCO1
",3.2931,0.83239697848,3.0757796624440013
"Cn1cc(C(=O)NCC2CCN(C(=O)[C@H]3CC(=O)N(CC4CC4)C3)CC2)cn1
",0.647,0.7903814403,2.969549369233434
"COc1ccc(C[NH+]2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)cc1O
",0.9068,0.819330482833,3.7540148890862968
"Cc1cccnc1C(=O)NNC(=O)c1scnc1C1CC1
",1.79872,0.85277780536,2.651675171931517
"O=C(N[C@H](CO)c1ccccc1F)c1cnc([C@H]2CCCO2)s1
",2.5971,0.877948786726,3.3260950767115487
"C[C@]1(C[NH2+]CC(=O)Nc2cccc(F)c2)CCCO1
",0.8967,0.845099789877,3.7172417580336186
"O=[P@]([O-])(O)[C@@H](Nc1ncccn1)c1ccc(Br)cc1
",1.8955,0.82817410561,3.535286210581932
"C[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC(NC(=O)c2ccccc2F)CC1
",2.2722,0.625698903607,3.5818069679800533
"Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)c(Cl)c1
",4.20292,0.836799294558,3.3674743956666573
"CCc1onc(C)c1NC(=O)C[C@H](C)c1ccc(Br)cc1
",4.44022,0.8291362055689999,2.87214589559556
"CCCN1C(=O)CCc2cc(NC(=O)N[C@H]3CCC[C@@H]3SC)ccc21
",3.7814,0.813793993515,3.2917575888654067
"CC(C)n1ncc2c(C(=O)Nc3nc4c(s3)CCCC4)cc(C3CC3)nc21
",4.4772,0.691810211402,2.6279351526472126
"CN(C(=O)[C@@H]1CCCOC1)c1cccc2ncccc12
",2.6242,0.8394909067399999,2.720961306629098
"Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)c(C)c1
",4.77524,0.549462340691,2.227275985340522
"OC1(c2ccc(F)cc2)CC[NH+](Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1
",2.7873,0.5951162502699999,3.724000533951856
"CNc1ccc([N+](=O)[O-])cc1C(=O)NCCNC(=O)c1ccc(O)cc1
",1.5019,0.339893833727,2.0619064125405835
"CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCCO3
",3.54342,0.690485785662,2.3589973900227967
"O=C(CCC1CCCC1)N1CCCC[C@H]1c1ccnc2ncnn12
",3.1483,0.853325025852,3.1120182151043934
"CC[C@H](C)N1C[C@H](c2ccccc2)[NH2+]CC1(CC)CC
",2.964,0.867167556356,4.313411983245036
"Cc1sc(C(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
",3.5380199999999995,0.639149474384,2.5029140539900183
"CC(C)(C)Oc1cc(CNC(=O)N2CCC(n3cccn3)CC2)ccn1
",3.0021,0.903420628716,2.641190612124785
"Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2CCSC2=O)cc1
",4.548019999999998,0.794754509116,2.1191480942481498
"C[C@@H]1CN(C(=O)CCCc2cccs2)CC[C@@H]1[NH3+]
",1.5497,0.891969343563,3.65666838501552
"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)Cc1cc(C#N)cs1
",3.55018,0.826428451689,3.4537534213967955
"Cc1ccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)o1
",2.27832,0.646847344762,2.4389180645684303
"COc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)cc1
",4.2444,0.70005697171,2.7184609869069303
"O=C(NNC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
",2.7802,0.83326129154,1.6913760684099586
"COC[C@@H](O)CC[NH2+][C@@H](C)c1ccc(F)cc1Br
",1.61,0.808458835068,4.11675286188319
"COc1ccc([C@@H]2CC[NH2+][C@H]2C(=O)[O-])c2ccccc12
",0.0176,0.879750526936,4.089824577229999
"COc1ccc(-c2noc(=O)n2Cc2cccc3ccccc23)cc1OC
",3.722,0.525907024463,2.132312352370567
"C[C@H](Oc1ccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1)C(=O)[O-]
",3.4021,0.51768004753,3.0859086175800234
"Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
",2.55792,0.668528527908,2.2143237738896837
"N#Cc1cc(F)ccc1NC(=O)c1ccnc(OCC(F)F)c1
",2.98858,0.909130776574,2.4111784748969107
"O=C(/C(=C\C=C\c1ccccc1)c1nc2ccccc2o1)c1cccnc1
",5.2025,0.270706525509,2.4922782695303294
"COc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1
",2.6308,0.861243556946,2.328376427326885
"O=C(NC1[NH+]=c2ccccc2=[NH+]1)[C@H]1CC(=O)N(c2ccccc2)C1
",-3.4465,0.5601435625419999,3.909892578206081
"COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2Cl)cc1
",4.65678,0.582021471392,2.044454436435373
"CCc1cccc(S(=O)(=O)[N-]c2ccc(C#N)cn2)c1
",2.90978,0.857132826873,3.2429487624244047
"C[C@H]([NH3+])[C@H]1CCCN(c2ccc(C(=O)N(C)C)nn2)C1
",0.0252,0.8696221638989999,3.6622008893389415
"C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-]
",-0.0047,0.803650827636,3.0581188016491967
"C[C@H]1CC(C(=O)N[C@@H]2CCc3c2ccc(Cl)c3Cl)C[C@@H](C)O1
",4.3005,0.83431403842,3.666649542257311
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1
",3.7517,0.675186952105,1.9826375975717685
"CN1CCO[C@H](C(=O)Nc2nc(C3CC3)cs2)C1
",1.2896,0.906615870713,3.087532976549284
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1CCO
",-2.9781,0.498619697852,6.101165972477324
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1cccc(NC(=O)C2CC2)c1
",3.69082,0.485413341897,2.4772334927048973
"C[NH+]1[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(N)cc1)CC2
",-0.2911,0.762701966256,4.99008488332551
"COCCNC(=O)[C@@H]1CCCN(C(=O)c2cnc(C)cn2)C1
",0.39982,0.813324066485,2.644590199818275
"C[NH+]1CCN(C(=O)CC2CCN(c3ncnc4nc(N)ccc34)CC2)CC1
",-0.4296,0.790634431153,3.4934443050332886
"COc1ccc(N2c3nc4ccccc4nc3[C@H](c3nc4ccccc4[nH]3)[C@@H]2[NH3+])cc1
",3.3663,0.467387460721,3.5614420089538816
"Cc1nn(C)c(NC(=O)c2ccc(Br)cc2O)c1C
",2.75734,0.887634013283,2.293390119995104
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NCCCc1ccc(Cl)cc1
",4.1592400000000005,0.755849798889,2.8521679582335966
"O=C(CCc1cccnc1)N1CCC(CC(=O)N2CCCC2)CC1
",2.2653,0.834283349958,2.099925331462545
"N#CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
",1.27898,0.784141755232,2.136244008836563
"Cc1ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)c(F)c1
",-0.63678,0.779639276703,3.1342369996299415
"O=C(Nc1ccc(C(=O)NC2CC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1
",3.5018,0.575131615071,1.8934090957084135
"O=C(Cc1ccccc1)Nc1nc(CN2CCOCC2)cs1
",2.1565,0.921128851679,1.93671933351812
"CCc1cccc(NC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)c1
",3.71972,0.575154934752,3.0504109076949733
"Cc1noc(CCNC(=O)/C=C/c2cc(Br)cs2)n1
",2.57412,0.8463886740629999,2.6852335589091325
"Cc1cccc(C)c1NC(=O)CNC(=O)CCc1ncc(-c2c(F)cccc2F)o1
",3.92414,0.594306422765,2.330182274496432
"N#Cc1ccccc1CSCCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",4.39048,0.590634655698,2.5937448193190136
"COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1
",3.2960000000000003,0.8747903762260001,1.5444446250448394
"Cc1noc2nc(C3CCN(C(=O)CCn4cncn4)CC3)cc(C(F)F)c12
",2.85662,0.6605499779339999,2.9259394677395854
"O=C1S/C(=C/c2ccc(N3CCCC3)cc2)C(=O)N1Cc1ccccc1Cl
",5.1767,0.6400142151820001,2.097817677814353
"O=C(N[C@H]1CCOc2ccccc21)c1cnc([C@@H]2CCCO2)s1
",3.2482,0.923228459172,3.2989834559793394
"CC(C)c1ccc(CN2CCN(C(=O)c3cn4cccnc4n3)CC2)cc1
",2.8107,0.710605257782,2.2926472636131674
"C=CCn1c(C)nn(C[NH+]2CCC(C)(C(=O)OCC)CC2)c1=S
",1.11411,0.485522486031,4.0980474652815255
"Cn1cc(C(=O)N2CCC[NH+](CCC[NH3+])CC2)cn1
",-2.2171,0.6883991812639999,4.746759706751568
"O=c1[nH]c([O-])nc(C=Cc2c[nH]c3ccccc23)c1[N+](=O)[O-]
",1.4034,0.563373926105,3.153365788948543
"COCCN(Cc1cccnc1)C(C)=O
",1.0765,0.736450844964,2.007977074847874
"Nn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
",1.733,0.344363940113,2.2862916207920283
"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CC[C@H]32)C1
",5.0206800000000005,0.476256590686,4.28868880058307
"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(-c3cn4c(n3)SCC4)cc2)c1
",4.6115,0.408261016659,3.4683462009430914
"Cc1n[nH]c(C)c1NC(=O)[C@@H]1CCS(=O)(=O)C1
",0.39974,0.8191873199959999,3.001867980519112
"Cc1ccc(C)n1Nc1ccc([N+](=O)[O-])c2cnccc12
",3.43654,0.5773689582720001,2.710265523952378
"CCOC(=O)c1cnn2c(C(=O)N3CCc4cc(C)ccc43)ccnc12
",2.41732,0.678192454017,2.4584662878004604
"CCC[C@@]1(C)CCCN(C(=O)C[NH+](C)Cc2nnc(C)n2C)C1
",0.56702,0.848884795054,4.495149422365894
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccncc3Cl)C2)c1
",2.5855,0.779135508667,2.9079309051458377
"O=C(CC1CCS(=O)(=O)CC1)N1CCC2(CC1)OCCC[C@@H]2O
",0.7338,0.811316565448,3.861841299427935
"O=C(NCC1(O)CCOCC1)c1ccc2cc[nH]c2c1
",1.4392,0.800602934793,2.4643004107760533
"O=C(NCCC1=CCCCC1)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",2.2777,0.7684788284440001,4.3586986456455765
"C[C@@H](CC1CCCC1)C(=O)NNC(=O)c1cccn1C
",2.0025,0.831069218658,2.9012152948822236
"Cc1ccc(COCc2nn(C)c3c2C[NH2+]CC3)cc1
",1.06482,0.916596432493,3.3263046548078834
"Cc1ccccc1[C@@H](C[NH3+])Cc1ccc(Br)cc1F
",3.46482,0.873108834014,3.11365419151209
"CC[C@@H](C)[NH+]1CCN(Cc2cccc(Cl)c2)CC1
",1.839,0.880722263903,3.845392705056069
"CC(C)n1cnc2nc(CSc3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc(=O)n21
",4.6699,0.409870319277,2.6324138434625386
"C[NH+]1CCN(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)CC1
",0.2215,0.8129402778479999,3.660831253480709
"CC(C)(CCl)C(=O)N1CCN(Cc2nc(-c3ccco3)cs2)CC1
",3.3123,0.747124908794,2.580572396750199
"O=C(Cc1ccccc1)CN1CC(=O)N2CCC[C@H]2C1=O
",0.6314,0.8305378650570001,2.7081597682746055
"CCC[NH2+][C@H](Cc1ccc(C)cn1)[C@@H]1CCCCO1
",1.84362,0.856040784605,4.156369002506986
"O[C@H](c1ccc(Br)cc1F)[C@@H]1CCO[C@]2(CCOC2)C1
",3.2073,0.881202561933,4.272467923129268
"O=C(Cn1cc(C(=O)N2C[C@@H]3CCC[C@H]3C2)cn1)NC1CCCCC1
",2.2041,0.913048452281,3.108552109413351
"CN(Cc1ccc(F)c(F)c1)C(=O)N[C@H](c1nccs1)C1CC1
",3.714,0.8783718106180001,2.94234981504704
"[O-]/C(=C\Sc1nc2ncccc2n2cccc12)NCc1cccc(F)c1
",3.0627,0.429838516629,3.1570213922976693
"CCn1nc(C(=O)Nc2nnc(-c3cc(OC)ccc3OC)o2)cc1C
",2.53092,0.7213996155060001,2.381090817177043
"COc1ccc([C@H](C)NC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1F
",2.604,0.82178311873,3.263088675909551
"COc1cccc(-c2nc(CC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)c1
",1.6645,0.8770598431799999,2.7224189065835844
"CS(=O)(=O)[C@H]1CCC[C@@H](Oc2c(Cl)cc(Cl)cc2CO)C1
",3.2203,0.888918172629,3.401431754497452
"O=C(C[C@@H]1Cn2ncc(-c3ccccc3)c2NC1=O)NCc1ccco1
",2.4179,0.739507215289,3.226703613014598
"CC(C)[NH2+]C[C@@H]1CCO[C@H]1c1cc(Cl)cc(Cl)c1
",3.0428,0.895257103099,4.174490701757602
"COc1cccc(CN2CCN(C[C@@H]3CCCC[NH+]3C)CC2)c1
",0.88,0.8836815955830001,3.7179124861677635
"CC(C)(C)C1=C[C@H]([C@@H]2Nn3c(nnc3-c3ccccc3)S2)N=N1
",3.6848,0.888793550347,4.205644727061198
"CCNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H]1C
",2.6842,0.887074248507,2.617886517932737
"COc1ccc2nc(NC(=O)CCCOc3cccc(Br)c3)sc2c1
",4.8651,0.5295568038239999,2.003376236176644
"Nc1nnc(CNC(=O)CSCc2ccc(Cl)cc2)s1
",2.3233,0.851354226275,2.2616267265655257
"C[C@@]12CCC[C@@H]3C(=O)C(Cl)(Cl)C(=O)N(c4ccccc41)[C@@H]32
",3.2162,0.534433319494,4.098099629644891
"CC[C@@H](CO)N1CCN([C@H](C(=O)Nc2cc(C)on2)c2ccccc2)CC1
",2.05132,0.777722161597,3.1376289179233883
"Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(Cc3c[nH+]cn3C)CC1)O2
",1.3364200000000002,0.7813070116580001,3.9846301871496945
"Cc1cccc(CNC(=O)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
",2.81152,0.50080511627,1.9495586781158918
"CC[C@H](NC(=O)Nc1ccc(C)c(NC(C)=O)c1)c1cccc([N+](=O)[O-])c1
",4.13442,0.503706511619,2.5313745629029096
"CCc1nn(C)cc1C(=O)NCc1ccc(OC2CCCCC2)cc1
",3.624,0.8503652200759999,2.2938070054074107
"CNC(=O)c1cccc(OC(=O)CCNC(=O)C(C)(C)C)c1
",1.504,0.643770675601,2.0681791590120504
"CN(CCn1cnnc1)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",3.2746,0.8501971564499999,3.5456035695875148
"CCOc1ccc(CNC(=O)N[C@H]2CCC[C@@H]([S@@](=O)CC)C2)cc1F
",3.1034,0.765142046947,3.461325729663711
"CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1F
",3.0282,0.373752203318,2.7608514672343483
"COc1ccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cc1C
",3.15282,0.859509298812,2.147216720073933
"C[C@@H]1CCC[C@@H](N(C)C(=O)c2ccc(-n3cncn3)cc2)C1
",2.918,0.867621192484,2.9689264131722237
"Cc1n[nH]c(SCCC(=O)N[C@@H](C)C(=O)N2CCc3ccccc32)n1
",1.6893200000000002,0.7722635101530001,3.131343472859814
"CCOC(=O)c1ccc(OC/C(N)=N/O)cc1
",0.9885,0.265830460698,1.935342522920754
"Nc1cc(-c2nc3cc(-n4cnnc4)ccc3o2)ccc1Cl
",3.3111,0.564038163082,2.5358584533406034
"C[C@H](CCc1ccccc1)CC(=O)N1CCOC[C@@H]1C1CC1
",3.2828,0.793086786729,2.9980275120733233
"Cc1ccc(CNC(=O)C2CCN(C(=O)c3cnccn3)CC2)cc1F
",2.09272,0.914002182566,2.1201729406071124
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1ccccc1F)C2=O
",2.5787,0.792324896525,3.535499002909761
"C[C@H](NC(=O)CCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)cc1
",3.5215,0.753383173168,2.2847730361929908
"C[C@]1(C(=O)Nc2c(F)cccc2F)CC1(Cl)Cl
",3.4872,0.807110335528,2.820360911501174
"O=C(N[C@@H]1CCCC[C@H]1OC1CCCC1)N1CCSCC1
",3.0152,0.861476361894,3.3006536952053
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCOC(C)(C)C1
",3.29272,0.90724752182,2.56598190315135
"Cc1csc(CC(=O)NNC(=O)CN2C[C@@H](C)OCC2(C)C)n1
",0.64072,0.8004761443739999,3.372779107629456
"Cc1ccc([C@H](NC(=O)Cc2ccccc2F)C2CC2)cc1
",3.94412,0.859226634043,2.3388782891482998
"COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1
",4.06384,0.572014840243,3.274015551883536
"COCCN(C(=O)N[C@H]1C[C@@H]1c1ccccc1F)[C@@H]1CCS(=O)(=O)C1
",1.5267,0.8317239072529999,3.4952606747186565
"C#CCCNC(=O)C[C@@H](C)COC
",0.7985,0.496303152629,3.025212271477635
"CCc1nnc(C[NH+](C)CCC2CCN(c3cc[nH+]cc3)CC2)n1C
",0.513,0.812317204564,4.688758153249847
"Cc1noc(C)c1C[C@@H](C)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.58724,0.7593583713650001,4.386840268256243
"Cc1cccc(OC[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
",0.18202,0.731061442208,2.781177718467239
"CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCC4)CCO1
",1.3288,0.8823214711849999,3.3737344834599434
"Cc1ccc(C)c(NC(=O)NC2CC[NH+](C)CC2)c1
",1.10204,0.743840288381,3.2161055472981013
"CC[C@H](C)N1C(N)=[NH+]C[C@@]12C[NH+]1CCC2CC1
",-2.4569,0.528601545853,7.217454473522057
"CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)[C@H](C)[NH3+])C2)C1
",0.4191,0.826814583642,4.17346541933178
"C[C@H]1CN(C)c2ccccc2CN1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.1021,0.863195499703,4.292364318963064
"CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.9937,0.624369181923,3.776114038080808
"C[C@H]1CC[C@H]([NH+]2CCC[C@H](c3nncn3C)C2)C1
",0.7659999999999999,0.853943698996,5.1768774438299525
"COC(=O)c1cccc(CN2CC[NH2+][C@H](C)C2)c1
",0.2407,0.799649451092,3.44612935663978
"COc1ccc2c(c1OC)C(=O)O[C@H]2NC(=O)N[C@@H](C)c1ccccc1
",2.9332,0.7975272429960001,3.0432319433115387
"O=C(Nc1ccc(Oc2cccnc2)nc1)N[C@H]1CCCC[C@H]1O
",2.6939,0.798195651528,2.9704308050304298
"C[C@H](Nc1ccc(CO)cc1)C(=O)N(CCC#N)c1ccccc1
",2.92618,0.813973305329,2.6209225264930875
"CCN(CC)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
",4.4866,0.6265176013679999,2.0806552690894407
"C[C@@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1ccc2ccccc2n1
",0.8921,0.873326726328,4.187540488036463
"CCC([NH3+])(CC)C(=O)NC1CCOCC1
",0.0823,0.716292302377,3.3433972839071053
"Cc1noc([C@H](NC(=O)NCC2(C)Cc3ccccc3C2)C(C)C)n1
",3.17942,0.8617962242470001,3.254143757645453
"CN1CCO[C@H](C[NH2+][C@H]2[C@H]3CCCO[C@@H]3C2(C)C)C1
",0.084,0.8101068112150001,4.863956129015415
"O=C(NCCSCc1ccccc1F)N1CCN(c2ccccc2O)CC1
",3.2963,0.731817465748,2.1796732991161285
"O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1
",5.371,0.496526807891,2.4281968120404507
"CCOc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@H](SC)C2)cc1
",3.4988,0.799193766274,3.0536276654286247
"C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)[NH+]1CCC(C(=O)NC2CC2)CC1
",0.7379,0.809043672766,4.436838945828736
"C[C@H]1c2cccn2CCN1CC1=NC(=O)C2=C(c3ccco3)CSC2=N1
",2.9955,0.8291292462800001,4.050010495605692
"COc1ccc(OC)c(NC(=O)C2CCN(c3nc4ccc(OC)cc4s3)CC2)c1
",4.1772,0.6114911092759999,2.1228901329170817
"O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
",4.6348,0.245377780109,2.1785753589981383
"COCc1cc(=O)[nH]c(N2c3ccc(F)cc3CC[C@H]2C)n1
",2.5282,0.944874916621,3.245604840016785
"CC[NH2+][C@@H](CC)[C@@H](C)c1cccc(F)c1
",2.2911,0.769015663809,4.037186563425137
"COc1ccc(C)cc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O
",2.41692,0.799814263531,1.9752331731039623
"COc1cccc(CSCC(=O)NC(=O)NC2CC2)c1
",1.9166,0.845888822921,1.968758927259568
"Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(C)(C)C
",5.03752,0.662626402603,3.2252666845792426
"COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1
",4.1385,0.4697498335320001,2.8513086772899663
"O=C(Cn1c(-c2ccco2)nc2ccccc21)N1CCCc2ccccc21
",4.2757,0.5274918994300001,2.2262244233764825
"COc1ccc(Cl)cc1C(=O)NCCNc1cc(-n2cc[nH+]c2C)ncn1
",1.89372,0.6072472282270001,3.142932954845014
"CCOc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
",2.9730000000000003,0.607369665984,2.498598077207042
"COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
",5.1875,0.4297232316,2.5717460404023456
"Fc1ccc(Br)cc1CNc1ccccc1
",4.2003,0.852944975399,1.623426067321576
"Cc1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CC[NH+](C)CC2)cc1
",0.52952,0.3617432912870001,3.5046354217366096
"CCOC(=O)c1noc(N)c1-c1ccc(OC)cc1
",2.1091,0.852216969069,2.115485227994764
"O=C(Nc1ccccc1OCCOc1ccc(F)cc1)C1CC1
",3.632,0.773115498995,1.6874698429039032
"C[NH2+][C@H](c1ccc(C(F)(F)F)cc1)[C@@H]1CSCCS1
",2.7883,0.918786889273,4.312836573426634
"Cc1cccc(CSCC(=O)Nc2ccc(C)c(F)c2)c1
",4.31444,0.854313537669,1.808538274930214
"COCCC[C@@H]1CCCN(C(=O)c2sccc2N)C1
",2.6091,0.8421662231910001,2.7883930400849017
"CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1cccc(F)c1
",2.7791200000000003,0.679793631327,2.8338121360949917
"O=C([O-])[C@@H]1CCCC[NH+]1Cc1cn2cccnc2n1
",-1.5834,0.765699911118,4.947268862646847
"O=C(Cc1ccc(-n2cccn2)cc1)Nc1cccc(CN2CCOC2=O)c1
",3.0057,0.709984568077,2.246151822336209
"CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3F)C2)[C@H]1c1ccc(C)cc1
",6.05462,0.523546515707,3.1448906059428565
"S/C(=N\N=C\c1c(Cl)cccc1Cl)Nc1ccccc1
",4.7252,0.34812236383,2.530368426970385
"COCCn1nc(C)c(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2)c1C
",3.0276400000000003,0.875368335943,3.010423427631709
"C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
",3.8444,0.7015164972050001,4.043346357780553
"CCN(CC)C(=O)CCCNC(=O)c1cc(Cl)sc1Cl
",3.4333,0.759055432988,2.3113645133401555
"COc1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",1.0766,0.880659214647,3.443504497954935
"C[NH+](C)[C@H](CNC(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccco1
",1.43,0.693202549126,3.7715669798614506
"COc1ccsc1S(=O)(=O)N[C@@H](C)Cn1nc(C)cc1C
",1.93704,0.8838591433490001,3.1510398087604354
"CCC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
",2.5304,0.61542289076,2.4296491638790005
"CCS[C@@H]1CCCCN(Cc2cnc(-c3cccnc3)s2)C1
",4.3127,0.781251750992,3.0777947121297835
"Cc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)C[C@@H]3SC(=O)N(C)C3=O)CC1)O2
",1.5623200000000002,0.79185072366,3.802228328317208
"CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
",1.1508,0.804885035018,1.858358023506959
"COc1cccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CC[NH+](C)CC2)c1
",1.4466,0.8126412304620001,3.893309023025605
"Cc1cccc(C(=O)N2CC=C(c3ccccc3)CC2)c1
",3.92452,0.7870339036660001,1.875771489284629
"C[C@H]1c2ccccc2CC[NH+]1Cc1cn(C)c(=O)n(C)c1=O
",-0.2138,0.8616130703489999,4.2046367716661885
"COCCCOc1nc(C(F)(F)F)ccc1C[NH3+]
",1.2576,0.796864469896,3.0452261010311616
"Cc1nn(C)c(Cl)c1/C=C/C(=O)OC1CCN(S(C)(=O)=O)CC1
",1.36232,0.6035968087520001,2.64210726677036
"CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc[nH]1
",2.5051,0.829459649585,3.4272932175667203
"COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)cc1
",3.9467,0.7148730372550001,2.71151965404356
"COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2)cc1
",1.27,0.412273758955,3.223080903472193
"CNS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1
",1.58004,0.719273469948,1.9002903778710287
"C[C@H](CNC(=O)[C@@H]1CCO[C@H]1C)c1c(Cl)cccc1Cl
",3.6381,0.8967930407060001,3.496176202964421
"CO[C@H](CNC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccc(F)cc1
",3.22992,0.787793675325,2.5462225345207496
"COCCN1CC[NH+](CC2=CC[C@H]3C[C@@H]2C3(C)C)CCC1=O
",0.7424,0.77332239757,5.552324437322178
"C[C@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1
",3.2758,0.739668545026,3.0677257766114066
"Cc1n[nH]c(=S)n1CCNC(=O)/C=C/c1ccnc2ccccc12
",2.62691,0.551616921851,2.559755212016775
"CCc1nn(C)cc1NC(=O)[C@@H](C)c1cccc(F)c1
",2.8638,0.925268917451,2.832455789387719
"O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F
",2.653,0.658022433058,2.6504614164315696
"O=C1C[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1
",3.5356,0.84934754493,3.084452266268848
"Cc1ccc(NC(=O)CN(C)c2nc(C(C)C)ns2)nc1
",2.43982,0.918159972737,2.610471737143044
"CC[C@H](C)N(C)C(=O)N[C@@H](C)Cc1ccc(C)cc1C
",3.67434,0.850328209779,2.9324683019263538
"Cc1ccc(CNC(=O)C2(C#N)CCCCC2)c(OC[C@@H]2CCOC2)c1
",3.5006,0.827624093116,3.049783021921482
"Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)Sc3ccccn3)CC2)cc1
",2.85522,0.772196658575,2.462925491775952
"N#CCc1ccc(NC(=O)COc2ccc(Cl)c3cccnc23)cc1
",3.97178,0.728102030596,2.0685454669458725
"CCOc1cc2c(cc1NC(=O)Cn1cnc3c(cnn3C)c1=O)O[C@H](C)C2
",1.4908,0.723481906199,2.9663700118819243
"CCOc1ccc(NC(=O)[C@H](CC)N2C(=O)c3ccccc3C2=O)cc1
",3.0986,0.800583631531,2.3968961009520395
"CN(CC1CC1)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O
",2.0682,0.83620208789,2.9404229449984047
"N/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1
",2.3214,0.407962001932,2.1854566358322103
"Cc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)CN2Cc2ccccc2Cl)cc1
",2.7669200000000003,0.671988641551,3.1497047906935047
"O=C(CCS(=O)(=O)C1CCCC1)Nc1cccc(-n2cnnn2)c1
",1.3483,0.8526174137010001,2.446284977903062
"CSc1ncc2c(=O)oc(=O)n(-c3ccccc3)c2n1
",1.4558,0.529493015189,2.5203651881039875
"CC[NH+]1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
",0.3978,0.8345858328210001,3.9217894969613583
"CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C(F)(F)F)cc2)c1C
",4.1146400000000005,0.8024348367399999,2.186657082836172
"CN(C)S(=O)(=O)N1CCC(c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)CC1
",0.6368,0.6976418381280001,2.8115151232932067
"CCCN(CC(F)F)C(=O)N[C@@H]1CC[C@H](SC)C1
",2.9572,0.803370798905,3.636941244928716
"COC(=O)C[C@H](C)SCc1ccccc1[N+](=O)[O-]
",2.7796,0.448299012501,2.6846374922016984
"Cc1c(NC2=NCCS2)c(=O)n(-c2ccccc2)n1C
",1.99912,0.924028459217,2.5578591152294945
"O=C(COc1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
",3.5909,0.472292648955,2.3198292614374
"O=C(COc1ccc(Cl)cc1Br)Nc1cccc(C(=O)N2CCCCC2)c1
",4.7461,0.682226431658,1.8984730147850737
"CCCN1C(=O)C([O-])=C(C(C)=O)[C@H]1c1ccccc1
",1.1833,0.8245851794769999,2.9897067481716864
"OC1C[NH+](C[C@@H]2COc3ccccc32)C1
",-0.578,0.7067823259780001,4.1789127550184455
"O=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCOCC1
",0.8311,0.7049215015989999,2.2421659267106246
"O=C(NCCc1csc(N2CCCC2)n1)NC[C@@H]1C[C@@H]1c1ccccc1
",3.3887,0.77002920394,3.0836679100844933
"NC(=O)[C@H](c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl
",4.5518,0.663475693999,2.947253982068915
"O=C(NCc1ccccn1)c1ccc2c(c1)ncn2C1CCCCC1
",3.8665,0.762550814309,2.1730674523928593
"Cc1cc(C)cc(S(=O)(=O)NC2C(C)(C)C([NH3+])C2(C)C)c1
",1.62684,0.897749452709,3.2482692614578097
"CCOC(=O)[C@H]1CCC[NH+](Cc2ccc(O)c3ncccc23)C1
",1.2984,0.844414272295,4.126327244543717
"CN(CCCc1ccccc1)C(=O)c1[nH]ncc1Br
",2.877,0.912926052043,2.2716104819860554
"Cc1nn(-c2ccc(F)cc2)c(C)c1C[NH+]1C[C@H](CO)CC[C@@H]1C
",1.80394,0.902881019505,4.230965926310939
"O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1
",2.946,0.165308182627,4.166527701857349
"CCc1cc(=O)n(CC(=O)N(CC)c2ccccc2)c(-c2cccc(Cl)c2)n1
",4.1792,0.604140799114,2.2849014102907064
"CC(C)CCS(=O)(=O)[C@@H](C)C(=O)Nc1c(F)cccc1F
",2.7527,0.871979361896,2.7476966214214578
"CC1(C)CCC[C@@H]1Nc1cc(F)ccc1N
",3.3985,0.737610694853,2.9233620357781813
"COc1ccc(C2=NN(C(=O)C(C)C)[C@H](c3cc(OC)ccc3OC)C2)cc1
",4.0461,0.7288331905200001,2.6453839883630863
"CC(C)Cn1nccc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1
",4.1052,0.661628402889,2.153304541438713
"CC[C@H](C#N)Oc1cccc(C[NH2+][C@H]2CCCOc3cc4c(cc32)CCC4)c1
",3.83358,0.806189255254,4.119145417051239
"C/C(=C\c1ccco1)CBr
",3.0778,0.661697426077,2.7362814545876013
"C[NH+]1CC[C@H](CNCCSc2ccccc2)C1
",0.9029,0.586101880138,4.133977857606243
"CC(C)c1ccc(CN(C)C(=O)CNC(=O)NCc2ccco2)cc1
",2.8608,0.805587346029,2.1217993680447744
"CC[C@@H](NC(=O)C[C@@H](O)c1cccc(F)c1)c1c(C)nn(C)c1C
",2.8670400000000003,0.847576087928,3.1812451921817404
"Cc1nc(C)c(C(=O)N(C)[C@H]2CC[NH+](Cc3ccccc3)C[C@@H]2C)s1
",2.32544,0.91203729429,4.355021773619755
"N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3cccs3)CC2)cc1
",4.8700800000000015,0.497926699723,2.222888892878052
"C#CCN(CC#C)C(=O)Cc1ccc(Br)s1
",2.1481,0.782424097212,3.0622194543693113
"C[C@H]([NH2+]C[C@@H](O)C1CCCC1)c1ccc(OC(F)F)cc1
",2.4635,0.811867404187,3.846146583290425
"CC[C@@H](C)[C@](C)(O)CNC(=O)[C@@H](C)c1ccc2ccccc2c1
",3.8566,0.823564807434,3.313189870856508
"COc1ccccc1C[NH+]1CCC[C@H](c2nc(C)n3ccccc23)C1
",2.61382,0.7915883238950001,4.145226925008713
"NC(=O)c1noc(Cn2ccnc2-c2cccc3c2oc2ccccc23)n1
",2.9797,0.5224185365690001,2.6688694866676226
"CCC[NH2+][C@H](Cc1ccc(O)cc1)[C@@H]1CCCOC1
",1.7033,0.8278311048389999,3.983287044465029
"COc1ccc([C@H]([NH3+])Cc2ccc(O)cc2)cc1
",1.9265,0.8680724479719999,2.8087583159157994
"COc1ccc(Cl)cc1NC(=O)CN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
",3.5343,0.429466055767,2.1628871841773267
"COc1ccc([C@@H](O)[C@]2(C)CCCO2)c(C)c1
",2.60612,0.873888778306,3.436100594103788
"C[C@H](c1ccccc1)[C@H]1Nc2ccccc2C(=O)N1CCc1ccccc1
",4.9268,0.673062867615,2.9344716524040986
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NC1C2CC3CC(C2)CC1C3
",1.78842,0.792505006961,3.953185476975493
"COc1ccc2c(c1)C[C@H]([NH2+]CC1CCC(C(N)=O)CC1)CC2
",1.4076,0.870898442335,3.625431655082004
"CC(=O)Nc1c(C)cc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1C
",3.92794,0.850626233726,2.1774971604016717
"Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc([N+](=O)[O-])c2)no1
",2.0752200000000003,0.50995877156,2.540431854882204
"O=C([C@H]1CCCO1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
",3.8347,0.800299128873,2.789940892113629
"CC(C)CCO[C@H]1CCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
",3.8368,0.85300441718,2.787657529207877
"O=C(NC1CC1)c1cccc(OC[C@H]2CCCN(C(=O)c3cc(F)ccc3F)C2)c1
",3.7882,0.759076640669,2.5880469679109432
"O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2)s1
",4.0938,0.417411713041,2.2880498988967912
"CC(C)CNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2
",4.0244,0.661314629871,2.930583519609001
"COCc1cccc(C(=O)Nc2ccc(CC(N)=O)cc2)c1
",2.1131,0.860034001122,1.7337017690974257
"CN1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1
",2.3976,0.64925980892,3.1817439300135044
"CC(C)[C@H](C)[NH2+][C@H](C)[C@@H](C)O
",0.3636,0.6257039656319999,4.944185965315434
"O=C1CCCCN1c1cccc(NS(=O)(=O)c2cccc(F)c2)c1
",3.1434,0.910415472013,1.9771549759357183
"O=[N+]([O-])c1cc(F)cc(Oc2nnc(-c3ccccc3)s2)c1
",4.0447,0.5162413363239999,2.3669101703735698
"CCn1cc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)cn1
",2.7766,0.819320518038,2.2109722853078164
"COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(C)=O)cc3)n2)cc1
",4.5079,0.532965523205,1.9872602369703556
"C[C@@H](CCc1ccco1)[NH2+]Cc1ncccc1F
",1.8984,0.8545026561679999,3.7548779643668944
"Cc1ccc(SCC/[NH+]=C(\[S-])Nc2ccccc2)cc1
",2.18272,0.292164826902,3.06719775825616
"COc1cc2c(cc1OC)CN(C(=O)Nc1cccc(C(=O)NCc3ccc4c(c3)OCO4)c1)CC2
",3.9527,0.5255848896149999,2.3229371390491007
"CCCC[C@@H](CC)[C@H]1OC[C@@H](C[NH+]2CCCCC2)O1
",2.0131,0.768442936766,5.140003057391207
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)[C@@H](c1ccccc1)C1CC1
",3.0271,0.860858742252,3.5137562445935453
"Cc1cc(NC(=O)c2ccoc2)nc(C(C)C)n1
",2.75372,0.897430198001,2.415941579838069
"CC(C)=C[C@H]1[C@@H](C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)C1(C)C
",0.8074,0.721681017311,4.712380157988731
"C#CCNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC
",1.9149,0.849394782555,2.209450139336994
"COc1ccc(C[C@@H]([NH3+])C2CCCCC2)cn1
",1.8235,0.87108311261,3.2881467328227103
"CCC[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(OC)c(C)c1
",2.2469200000000003,0.81920073989,2.923111511582471
"CC#CCn1cnc2cccc(Br)c2c1=O
",2.1823,0.75109863367,2.7233669368867943
"COc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)cc1OC
",4.5239,0.387155863966,2.770257199864165
"CC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccnc1
",4.2224,0.668845340937,2.3189679854842336
"Cc1cc(S(=O)(=O)N2CC(CC(=O)[O-])C2)sc1Br
",0.57952,0.808566062378,3.2437777827840595
"Cc1ccc([C@@H]2C[NH+]=C(N)N2C2CC2)cc1
",-0.09058,0.747560413388,3.694460777036921
"NNc1ccnc(CSc2nc3ccccc3[nH]2)c1
",2.5358,0.385208967651,2.3800396028651765
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+](C)CC2CCCC2)C1
",-1.2941,0.672554298027,5.709570838329054
"C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1
",1.1818,0.654489906,2.9061069241506403
"C=C(C)[C@H](O)c1csc2ccccc12
",3.5108,0.725185024656,3.0109694554280644
"COCC(=O)N1CCN(c2nc3ccccc3o2)CC1
",1.1228,0.850783683556,2.1195120818635864
"N#CCCCOc1cccc(NC(=O)C[C@H]2CCCO2)c1
",2.87678,0.776958660673,2.5598516093843138
"CC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1C=O
",3.8724,0.525088257211,1.9723652482994198
"CC(C)(C)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCNC(=O)C2)[C@@H]3C1=O
",-0.2271,0.723720607535,5.248261267795172
"c1ccc2c(c1)SCC[C@H]2[NH2+]Cc1ccc(COC2CCOCC2)cc1
",3.6827,0.819352026092,3.5839449864185213
"CCN(CC)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
",3.4034,0.5543430638260001,2.0278607092196257
"COCCNC(=O)[C@H](C)N1CCc2cc(Br)sc2C1
",2.0198,0.833073360282,2.988923857694965
"C[C@@H]1CN(C(=O)c2cccc[n+]2[O-])[C@H](C)CN1C(=O)OC(C)(C)C
",1.7899,0.583136521818,3.50953507014032
"C[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)c1ccc2c(c1)CC(=O)N2
",2.997,0.739536853812,2.8080288329571808
"COc1cc(C[NH2+]CCNC(=O)C2CC2)cc2c1OCO2
",0.0135,0.714668879235,3.204449774278324
"C[C@H]1CCC[C@H](C)N1C(=O)CNS(=O)(=O)c1ccc(Cl)cc1
",2.4078,0.911840330344,2.831875094490906
"CNC(=O)NCC(=O)Nc1ccc(F)cc1C
",1.0016200000000002,0.7465032153360001,1.820656213947581
"C[C@@H]1CC([NH+]2CCN(c3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1
",2.3663,0.8885974245970001,4.248749030387163
"CCn1ncc2c1CCC[C@H]2[NH2+][C@H](C)C(=O)N1CCN(C(C)=O)CC1
",-0.077,0.8522444859630001,4.0709538526016695
"Cc1nc(-c2cccc(CNC(=O)c3ccc(OCC(N)=O)cc3)c2)n[nH]1
",1.5742200000000002,0.5917056825779999,2.1189379498500074
"Cc1cccc2[nH+]c(CNC(=O)C[C@@H]3SC(N)=NC3=O)cn12
",0.02482,0.8528999300650001,4.2128323834411034
"O=C(c1ccsc1)N1CCC2=NN=C(c3ccc(F)c(F)c3)[C@H]2C1
",3.3473,0.807929318704,3.4083873799260984
"CCC[NH2+][C@@H](Cc1nccs1)c1cnn(C)c1
",1.1338,0.847235993095,4.277954582116273
"O=C(CCc1nc2ccccc2c(=O)[nH]1)NNc1cccc(Cl)c1
",2.6524,0.619778893316,2.225543171882995
"C[C@H](Sc1nc(N)cc(N)n1)C(=O)N[C@H](C)c1ccc(F)cc1
",2.1381,0.572769338876,2.9905604113768836
"Cc1cccc([C@@H](N)c2cc(C(F)(F)F)ccc2F)c1C
",4.5094400000000014,0.775496929703,2.6330021858570234
"CNc1cccc(COc2cncc(Cl)c2)[nH+]1
",2.1698,0.907773070741,3.644618230192203
"N#CCCN(C(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)c1ccccc1
",4.36388,0.45372911057,2.47858335400516
"CCC(=O)c1c[nH]c(C(=O)NC)c1
",0.967,0.690416038627,2.4146186511077268
"O[C@H](Cn1c(Cl)nc2c3ccccc3ccc21)c1ccccc1
",4.5765,0.572984941542,2.62112527787712
"CC1CCN(c2ccc(NC(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)cc2)CC1
",4.4619,0.545153533878,2.457361901861244
"COc1ccc(Nc2cccc(F)c2C(N)=S)cc1
",3.2121,0.828999395425,1.8940800030310496
"c1ccc2[nH]c(CCN[C@H]3CC[NH+](C4CC4)C3)cc2c1
",1.1196,0.757004779078,4.302169736085416
"Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(CC(=O)[O-])cs2)c1
",1.88482,0.8308065472660001,2.549275461332675
"O=C(NC[C@H]1CCCC[C@H]1O)c1ncn[nH]1
",0.0856,0.696430081102,3.2489247277026467
"CC[NH2+][C@H]1CCCC[C@H]1CCSc1ccccc1
",3.3109,0.76615082703,3.8816428236734217
"Cc1cccc(C(=O)NCCCN2CCCC2=O)c1
",1.73732,0.826012738259,1.8286976614732366
"COC(=O)[C@@H](C)NC(=O)C1C[C@H](C)O[C@H](C)C1
",0.8677,0.7584815156999999,3.4199512032288886
"CCOC1CCN(C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)CC1
",0.5976,0.747568064944,3.255702787543962
"CCS(=O)(=O)CCN[C@H](C)c1nc2cc(Cl)ccc2n1C
",2.312,0.8843019983759999,2.890547501068127
"CC[C@H](NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1)c1nc(C)cs1
",4.14872,0.6591380587960001,3.2636252392418204
"CCn1cc(NS(=O)(=O)c2cn(C)nc2C)c(C(=O)NCc2ccco2)n1
",1.26872,0.631151441048,2.6581321156841757
"Cc1nn(C)c2c1nc(CCl)n2C[C@@H]1C[C@H]2CC[C@@H]1C2
",3.25322,0.800999279021,4.636152986275193
"[NH3+]C[C@@H]1CCC[C@H]1COC(=O)NC1CC1
",0.5332,0.729322392142,3.794404306657516
"Cc1noc([C@@H]2CN(CC(=O)N(C)C)CCO2)n1
",-0.16047999999999998,0.769975364018,3.0793800353728122
"CCC(CC)[C@H]1CCN(C(=O)C(=O)Nc2cncc(C)c2)C1
",2.61322,0.867162570562,3.164534877034237
"O=C(NCc1ccnc(OCc2ccccc2)c1)c1cc(F)ccc1F
",3.8688,0.7076261473440001,1.9582454894636605
"CC(C)[C@H](NC(=O)c1nn(-c2ccccc2)c2c1CSC2)C(=O)N1CCCCC1
",3.386,0.8015283076399999,2.9837286967964687
"Cc1nc(C[C@@]2([NH3+])CCCC[C@@H]2c2ccccc2)sc1C
",3.64094,0.8993279913760001,3.721725357736318
"C[C@H]1NC(C(=O)NCc2ccc(F)c(Cl)c2)=NN(c2ccccc2)C1=O
",2.4337,0.862680684049,2.9334440461575184
"O=C1O[C@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
",3.1458,0.742268371797,2.770179095882209
"CC(C)Cn1c(CN2CCSCC2)cnc1S(=O)(=O)C[C@H]1CCCO1
",2.0406,0.716728404488,3.3209265714513645
"Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H]1CCCC[C@@H]1C(C)(C)C
",2.58972,0.907837969708,4.684882878307394
"c1ccc(COc2ccc(C[NH+]3CCC(c4cc[nH]n4)CC3)cc2)nc1
",2.3462,0.718960923398,3.6310815604695774
"Cc1nccn1C(=O)c1nn(C)c2c1COc1ccccc1-2
",2.17292,0.692062731612,2.74949039015379
"O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1CC[C@@H]2CC[C@@H]1Cl
",2.0779,0.760688255694,4.323557653421188
"CCc1nn(C)c(OC)c1CNC(=O)COc1cc(C)ccc1C
",2.30314,0.846745217655,2.3813761606333745
"CC(C)(C)NC(=[NH2+])NCC1C(C)(C)C1(C)C
",0.7614,0.488920112637,3.712542558188568
"Cc1ccc([C@]2(C)NC(=O)N(Cc3cc(=O)n4ccsc4n3)C2=O)cc1
",2.03162,0.720659894116,2.9256010535337036
"CC(C)CN1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1
",2.7892,0.7220211974070001,3.0490005256719317
"O=C([O-])[C@H]1CCO[C@H]1Cc1ccccc1
",0.3841,0.732314068374,3.3924133534247014
"C[NH2+]C[C@@H](Cc1ccccc1)Cc1nc(C(C)(C)C)cs1
",3.0352,0.8633873144419999,3.5528173562798195
"CCC[NH2+][C@H](C)c1ccc(Oc2ccccc2)cc1
",3.5133,0.821329355951,3.1260560703879317
"CCn1c(C)nc2ccccc2c1=O
",1.72482,0.687932622067,1.7923634259288246
"O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",0.4835,0.840600373602,2.4358982924917942
"CC[C@@H](C)[NH+](C)CCNS(C)(=O)=O
",-1.1512,0.611250922647,4.792439808991295
"C[C@@H](CN(C)Cc1cnccn1)c1cccc(Br)c1
",3.4746,0.8261014867409999,2.8168212452131063
"CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)c4cccnc4)C3)cc2N1
",3.3999,0.7680070991169999,4.174122992000449
"CCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(F)c1F
",2.6944,0.927974353747,2.4508480176114738
"CNC(=O)CN1CCN(C(=O)[C@](C)(N)C(F)(F)F)CC1
",-0.8437,0.744993410133,2.9620339550681933
"Cc1ccc(OC[C@H](O)C[NH+]2CCC[C@H]([C@@H](C)O)C2)c(C)c1
",0.7188399999999999,0.7382446574320001,4.513827600264875
"CO[C@H](CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1ccc(F)cc1
",2.2219,0.821070514812,3.414774422950972
"O=C(CN1N=C(c2ccccc2)CCC1=O)NCc1ccco1
",1.9225,0.921838340538,2.2877985559818708
"O=S(=O)(CCN(C1CC1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1
",0.8372,0.673326113855,2.5363341793204537
"O=C1C[C@@H](C(=O)N2CCc3c([nH]c4ccccc34)C2)CN1CC(F)(F)F
",2.4634,0.888427802446,3.0039114855674236
"Cc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)N[C@H]4CCCc5ccccc54)c3)n2)o1
",5.2366199999999985,0.414119663277,3.0857573187583864
"O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCn2cnnn2)C1
",2.977,0.555987270405,2.735930425335871
"Clc1ccc(C[NH+]2CCCC2)c(Cl)c1
",2.1721,0.7977301150849999,3.871807124153676
"C=CC[NH+](CC(=O)[O-])C[C@H]1CN(C(C)C)CCO1
",-2.0836,0.563954423746,5.016300742573927
"CC(C)(C)C(=O)N1CCN(C(=O)[C@@H]2COc3ccc(F)cc3C2)CC1
",2.0937,0.784101058355,2.7613235378652305
"C[C@@H](CCc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",4.3297,0.754019707722,2.278193884812792
"Cc1ccc(NC(=O)N2C[C@H](C)CCC[C@@H]2C)s1
",4.09892,0.7846213003650001,3.1831614709883693
"Nc1nc(N[C@@H](CO)Cc2ccccc2)ccc1[N+](=O)[O-]
",1.5875,0.553911459636,2.69801214115596
"C[C@@]1(c2ccccc2)NC(=O)N(CCCOc2ccc(C#N)cc2)C1=O
",2.79438,0.63809553703,2.5365271549776156
"Cc1ccc2oc(=O)c(CC(=O)c3ccc(F)cc3)nc2c1
",3.06092,0.6889196158580001,2.1268476748046226
"CCOC(=O)c1cc(=O)cco1
",0.8165,0.6229826917100001,2.3876926103588847
"CCc1ccccc1-n1cc([O-])c(C(=O)N2CC[C@H]3CCCC[C@H]32)n1
",2.9130000000000003,0.856991902054,3.497705665788482
"COc1cc(F)cc(CNC(=O)N2CCC[C@@H](c3nc(C(C)C)cs3)C2)c1
",4.5034,0.780612085302,2.9132818667654785
"O=C(CCc1ccc(F)cc1)N1CCC[C@H](c2cncc(-n3ccnc3)n2)C1
",3.1402,0.673973727687,2.9970280639872744
"Clc1csc(C[NH2+]C[C@@H]2COCCO2)c1
",0.8803,0.871986772289,4.459591784128869
"C=CCc1ccc(OCC(=O)N2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)c(OC)c1
",1.3281,0.776049199771,4.540587387960083
"Cc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)o1
",3.96362,0.7763037759479999,2.1269459378319184
"C[C@@H]1CCC[C@](CO)(CN2CC[NH+]3CCCC[C@@H]3C2)C1
",0.9282,0.817316027234,5.119206358424333
"CC(=O)Nc1ccc(S(=O)(=O)C2=CCS(=O)(=O)C2)cc1
",0.731,0.90174666565,2.724274769750412
"COc1ccc(Cl)cc1N(C)C(=O)CSCc1cccnc1
",3.6398,0.786217331585,2.244372488700405
"CC[NH+](CC)[C@](C)(CC)[C@@H]([NH3+])Cc1cc(C)nn1C
",-0.02508,0.7380416873810001,5.047447296213281
"COCCc1ccc(OCC(=O)Nc2ccc(C)c(F)c2)cc1
",3.34052,0.836140673777,1.7437802463466134
"CS(=O)(=O)[C@H]1CCC[C@@H](n2cnc(C#N)n2)C1
",0.67808,0.787568735508,3.8491019034327567
"Cc1csc(/C(C#N)=C\c2cc(-c3ccccc3)cs2)n1
",5.2442,0.597429886061,2.5697543392215767
"CN(C)c1ccc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
",2.1899,0.4739084897550001,2.0464584889238946
"O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)N1CCC(O)CC1
",2.8993,0.770296284029,2.335025242063935
"CC(=O)N1CCC[C@@H]1C(=O)O[C@H](C)C(=O)Nc1ccc(SC(F)F)cc1
",2.8824,0.596294282623,3.014874737060333
"COc1cccc(CNC(=O)c2cccc3c2NC(=O)C3)c1
",2.1198,0.911336807357,2.0726134670768666
"CCOc1ccc(-c2nnc(NC(=O)c3ccn(C)n3)o2)cc1OCC
",2.5198,0.691536718382,2.3491845830187543
"CSc1cccc(C(=O)Nc2nc3c(SC)cccc3s2)c1
",4.9924,0.647394827272,2.2375475330109325
"CCN[C@]1(C(=O)[O-])CC[C@@H]([NH+](C)CC(C)(C)C)C1
",-0.8021,0.7082046147259999,5.4268543010548544
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4nccnc4c3)CC2)c(C)c1
",2.39334,0.662341286702,2.1812122010709434
"O=C(Nc1ccccc1OCC1CC1)[C@@H]1C[C@H]1c1ccc(F)cc1
",4.3567,0.820896657508,2.6758876516620607
"COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(=O)N3)cc1
",2.8702,0.64908337454,3.0832998605724526
"O=C(C1=CN=NC1)N1CCC([C@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)CC1
",2.3331,0.865842263362,4.522287056727324
"O=C(CSc1nnc2nc([O-])c(-c3ccccc3)nn12)Nc1ccccc1
",1.9907,0.532645257044,2.5496365752752173
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[NH+]1C[C@@H](C)C[C@@H](C)C1
",1.5952,0.816723897725,4.284800308035093
"COC[C@@H](C)[NH+]1CCN(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1
",1.6418,0.715032497826,3.842941444456693
"Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)N(C)Cc1ccccc1
",2.7957400000000003,0.840986932907,2.477995631781038
"CSc1cc(C(=O)Nc2ccccc2-c2ccccc2)ccn1
",4.7228,0.675789790431,1.8928959153389329
"O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1
",4.8441,0.459767217932,2.638685271580433
"Cc1cccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1
",1.83472,0.750091391752,3.9700414422646713
"C[C@@H](NC(=O)CC[C@H]1Cc2ccccc2NC1=O)C1CCCCC1
",3.6626,0.843163379147,3.063154541294166
"CC(=O)NCCCSc1nnnn1C(C)C
",0.8723,0.601840692024,2.4436456781455345
"Cc1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)C3CC[NH+](C)CC3)CC2=O)cc1
",1.11952,0.888063832349,4.046878149844732
"C=CCc1ccccc1OC[C@H](O)CN1C(=O)c2cccc3cccc1c23
",3.9684,0.627161909412,2.743251517964481
"C[C@H](NC(=O)c1n[nH]c2ccccc12)c1cccc(C(F)(F)F)c1
",4.0727,0.7308589676739999,2.5227078611321097
"CC(C)[NH+](C[C@H](C)O)C1CCC(C)(C)CC1
",1.6293,0.75735222905,4.798665817048084
"N#Cc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O
",0.93938,0.78118330767,2.3476903290736306
"CCN(CC)C(=O)C[NH+]1CCC[C@H](c2nc(C)no2)C1
",0.00872,0.849163156389,4.517731763464816
"C[C@@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@]1(O)C1CCC1
",-0.7444,0.8018949245460001,3.7055523434919686
"Cc1cc(C)cc(OCCNC(=O)C(=O)Nc2ccccc2C(F)(F)F)c1
",3.45594,0.603580134977,2.127094568906628
"CC(C)(C)C(=O)NNC(=O)c1n[nH]c2ccccc12
",1.37,0.683956465514,2.242894209796706
"COC(=O)c1cccc(N[C@H](C)c2ccc(-n3ccnc3C)cc2)n1
",3.53542,0.704959530141,2.7494236462075943
"O=C(NCCc1ccccc1F)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
",3.4909,0.64162021597,2.5175679802228452
"Cc1cc(N2CCC[C@@H]2C(N)=O)ccc1N
",1.03132,0.739724525511,2.595082315498461
"C=CCCCn1cc(C(=O)[O-])cc1Br
",1.5803,0.598766833021,3.587804472331813
"C[C@@H]1C[C@@H]1C(=O)N1CCN(c2ccc(OC(F)F)cn2)CC1
",1.9876,0.857414926903,3.0011585875552185
"COc1ccc(OCCC2OCCCO2)c(C(C)(C)C)c1
",3.5246,0.8130461200110001,2.3533468798845814
"Cc1cc(C[C@H](CCl)c2cccc(F)c2)n(C)n1
",3.43272,0.759423512273,2.9575338815266576
"CCOc1ccccc1C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC)C1
",4.6348,0.547741447292,2.9396989270276705
"C[C@H]1CN(C[C@@H](O)COc2ccc(C3CCCCC3)cc2)C[C@@H](C)O1
",3.5832,0.8328505357160001,3.1110054549384376
"COc1ccc(NC(=O)c2cccc(OC(C)=O)c2)cc1OC
",2.8814,0.672824448963,1.6801686191276808
"CC(=O)N(c1ccc(C(C)C)cc1)[C@H]1C=CS(=O)(=O)C1
",2.4736,0.859343495247,3.0545496355415658
"Cc1noc(C)c1CSc1ccccc1C(=O)N1CCO[C@H](c2ccc(F)cc2)C1
",4.93654,0.518222211848,2.8469728102765095
"Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1ccncc1
",5.088,0.35963969427599995,2.4016995069365805
"[NH3+]Cc1cc(F)ccc1N1CCC(O)CC1
",0.5287,0.7863022106759999,2.782979244579101
"O=C(CCNC(=O)N1CCc2cc(F)ccc2C1)NCc1ccncc1
",1.9949,0.864911829508,2.179950104848276
"Cc1cc(F)c(C(=O)N[C@@H](C)CC(C)C)cc1S(N)(=O)=O
",1.94592,0.874672926375,2.6964723323771693
"O=C([O-])C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F
",1.9538,0.917180853913,3.3478597841954176
"C[C@@H](c1ccco1)N(C(=O)N[C@H](C)Cc1cccc(F)c1)C1CC1
",4.2849,0.8236120197329999,3.1543242313056474
"Cc1cc(N)nc(SCc2nnc(-c3cccs3)o2)n1
",2.77102,0.581698809499,2.5461502781500585
"CS[C@H](C)CC(=O)N[C@H]1c2ccccc2C[C@H]1O
",1.9025,0.8793040240109999,3.3998160293690933
"NC(=O)NCc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1
",3.3429,0.756862933721,1.8428241479738343
"C[C@@H](CC[NH+](C)C)NC(=O)C(=O)Nc1ccccc1N1CCCCC1
",0.6547,0.6743459838529999,3.3443376037992967
"Cc1cc(NC(=O)NCc2cn3ccsc3n2)no1
",2.01392,0.770468937695,2.588821530937105
"c1ccc(OCc2nc(-c3ccccn3)no2)cc1
",2.7106,0.711690126833,1.8720635184233012
"C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
",4.8772,0.533498724757,3.0090713012399863
"O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Cl
",4.1712,0.586765194308,2.0529712866214758
"C[NH+](C)[C@H]1CCCN(C[C@H]2C(=O)C(C)(C)OC2(C)C)C1
",0.368,0.8304015337899999,4.831277590750738
"C[S@@](=O)c1ccc(NC(=O)/C=C/c2cncc(F)c2)cc1
",2.61,0.880789985743,2.873757382355439
"O=C1N[C@H](C(=O)Nc2cccc(N3CCCC3=O)c2)CS[C@H]1Cc1ccccc1F
",2.7339,0.765376045311,3.2139642852480623
"O=C(Cc1csc(SCc2ccccc2F)n1)NC1CC1
",3.3956,0.812569828595,2.165328235816784
"Cc1ccc(C)c(N/C(=N\C(=O)c2cccc(F)c2)[N-]Cc2c(C)nn(C)c2C)c1
",4.97508,0.470096649477,3.1235105480301275
"Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1Cl
",4.8836,0.486814622344,2.122979812109346
"COc1ccc(CCC(=O)N[C@H](C)c2ccc(-c3ccncc3)cc2)cc1
",4.5672,0.641939628725,2.2678331747692138
"Cc1csc(C(C)(C)NC(=O)c2cccc(Br)c2C)n1
",4.18754,0.863859876684,2.5171132312888727
"Cc1ccncc1NC(=O)c1ccc(Oc2ccccc2)cc1
",4.43462,0.7418647252600001,1.693259175958909
"COc1ccccc1C[C@@H]([NH3+])[C@@]1([NH+](C)C)CCC[C@@H](C)C1
",0.9416,0.845440089804,4.555839152191312
"C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccccc4Oc4ccccc4)cn1c23
",5.1632,0.498162336254,2.6567420903949497
"C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)CCC(=O)N2
",2.6178,0.620964867724,2.863842691235765
"CCC(C)(CC)NC(=O)c1cccc(OCC(F)F)n1
",3.034,0.8285818371729999,2.7659388723145137
"CCCCNC(=O)C[NH+]1CC[C@H]1c1ccc(Cl)cc1
",1.586,0.7698678804250001,3.9866681167261007
"COc1ccc(CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)C2CC2)cc1
",3.18592,0.679854030844,2.328933297589602
"Cc1cncc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c1
",2.78882,0.941035493894,2.4020963800291923
"CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1
",1.6924,0.7414769558900001,3.5951854903767257
"COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)ccc1OCc1cccc(C)c1
",4.80514,0.361999386612,3.0789323812865157
"CCN(C(=O)N1CCC[C@H](C)C1)c1cccc(N)c1
",2.947,0.8243931078579999,2.7063003453582457
"COc1cc(C[NH2+]Cc2nncn2C)cc(Cl)c1OC
",0.7493,0.8687641605959999,3.3344421690178114
"Cc1cc(NC(=O)C[NH+]2CC[C@@H](Nc3ccccc3)C2)n(C(C)(C)C)n1
",1.65432,0.7697678413339999,4.139151226767808
"Cc1ccc(CNc2cc(-n3ccnc3)ncn2)c(OC[C@@H]2CCOC2)c1
",2.99812,0.68662613197,3.0903092250650714
"COc1cccc(CC(=O)N(C)[C@H](C)c2ccccc2Cl)c1
",4.1107,0.798878956041,2.3199172225575677
"O=C(COc1ccc(Cl)cc1Cl)Nn1c([S-])nc2ncccc2c1=O
",2.1532,0.539317372804,2.8713490383744453
"CC(C)N(CCO)c1ccc(C#N)c(N)c1
",1.34758,0.7577588279809999,2.6409488331300857
"NC(=O)CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
",-0.317,0.357744361928,3.3930284747194217
"CS[C@H]1CC[C@H](NC(=O)N2CCC(OC3CCCCC3)CC2)C1
",3.7938,0.820758565345,3.3784709247441125
"Cc1cccc(NC(=O)N2CCN(Cc3ccc(O)c([N+](=O)[O-])c3)CC2)c1
",2.95852,0.630703953027,2.0671583505019893
"O=C(NCc1ccccc1F)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1
",1.7744,0.708856022782,2.3482610734996143
"C[C@@H]1CCc2c(C(=O)[C@H](C#N)c3ccc(C(F)(F)F)cn3)csc2C1
",4.7767800000000005,0.704427313784,3.5976652811730983
"CCn1cc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccc3OC)CO4)C2=O)c2cc(OC)ccc21
",5.6467,0.314409063822,2.8442113227649166
"O=C(CN1CC[NH+](Cc2ccccc2Cl)CC1)/N=c1\[nH]ccs1
",0.5576,0.8616676276880001,4.146014399839505
"Cc1nn(Cc2cccc(-c3nnc([S-])n3CCCN3CCOCC3)c2)c(C)c1Br
",3.19734,0.467464533133,2.9269829772820195
"COCC[C@H](C)NC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl
",2.5517,0.8505753696100001,2.6477273906522267
"O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc(COc4ccc(F)cc4)no3)CC2)cc1
",1.601,0.467196008406,3.2346151467965463
"CCc1nn(C)cc1C[NH2+][C@@H](C)c1ccc(C)cc1
",2.11552,0.8789560129549999,3.7040280666935117
"C[C@@H]1CCO[C@H](/C=C/c2ccccc2)O1
",2.8513,0.7317565319689999,3.2713090519122607
"C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1Cl
",4.4106,0.689817674333,2.4911266462867374
"O=C(c1ccc(Cn2ccnc2)cc1)N1CCCCC[C@H]1c1ccco1
",4.2819,0.677290718908,2.6883597332101936
"COc1cc(C[NH2+][C@@H]2CCc3c(Br)cccc32)ccc1O
",2.9142,0.884073606176,3.663133614428451
"CCc1ccc2c(Cl)c(C(=O)N/N=C3\C(=O)Nc4ccc(F)cc43)sc2c1
",4.3424,0.6138091215470001,2.6830534922023936
"Cc1ccc2oc(=O)c3c(C)nc4[nH]n(-c5ccccc5)c(=O)c4c3c2c1
",3.59024,0.358016927714,2.6224110767231377
"Nc1nn(-c2cccc(Cl)c2)nc1Cl
",2.1563,0.817257760664,2.583827331254268
"O=C(Nc1ccc(N2CCCCC2)cc1)NC1CCC(O)CC1
",3.1019,0.792299886992,1.9791264549485772
"CN(Cc1nccs1)C(=O)NC[C@H]1CCO[C@H]1c1ccccc1
",3.0623,0.905225697978,3.303984816822183
"O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
",1.9744,0.771427647481,2.129011615523323
"C/[NH+]=C(/NCc1cn2c(C)cccc2[nH+]1)N1CC[C@H](CN2CCOCC2)C1
",-1.12808,0.554891731586,4.508943930517847
"COc1cc(F)cc(CNC(=O)C[C@H](O)C(C)C)c1
",1.8575,0.8338032612440001,2.52724703706831
"Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)CCCn2cnnn2)C1
",-1.3675,0.690003418416,3.9076518951023536
"Cn1nc(C(=O)N[C@@H]2CCCc3ccc(F)cc32)ccc1=O
",1.7268,0.925556663804,2.7138321353021446
"CCn1c(C[NH+]2CCC[C@H](CN3CCOCC3)C2)nc2c(F)cccc21
",1.3224,0.88220474609,4.155212765229347
"CCOc1c(Cl)cccc1N[C@@H](C)C(=O)Nc1cccnc1Cl
",4.2262,0.732010929708,2.6208810650470387
"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H]1CC12CCN(C(=O)c1cccc(-n3cccn3)c1)CC2
",0.1856,0.555662358013,4.284976067212063
"COc1ccc2c(c1OC)C(=O)O[C@H]2NNC(=O)[C@@H]1C=CN=N1
",0.8417,0.624385868467,4.171730622704017
"C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2n[nH]c3ccccc23)[C@@H]1C
",2.6606,0.841556885337,3.1380425657382367
"O=c1[nH]nc(CCCNc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)[nH]1
",2.1129,0.34434511188600003,2.6964493130997207
"CN(CCN1CCN(c2ccccc2)CC1)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",0.5156,0.778080711771,3.7051935532880247
"O=C(Nc1nc2c(s1)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2)[C@@H]1CCCO1
",2.3673,0.6206418710230001,2.9207281155820213
"COc1ccccc1/C=C/C(=O)Nc1ccccc1C(N)=O
",2.446,0.831166812492,1.822245689692961
"COc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
",1.1947,0.554663158492,2.238038313893432
"CN(C)c1cccc(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1
",1.993,0.8651730507590001,3.0160166338261467
"CCC[C@@](C)(CO)NC(=O)NCc1nc(C(C)(C)C)cs1
",2.7909,0.7511684451139999,3.245328559483397
"CCOc1ccc(NCc2ccccc2N2C[C@@H](C)O[C@H](C)C2)cc1OC
",4.3196,0.7535572488429999,2.837573773068243
"Cc1ccc2nccc(Cl)c2c1
",3.19662,0.593491757212,1.7829058148015022
"Cn1ccnc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F
",2.5891,0.6443334656840001,3.237484240192145
"CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cccc(F)c1)C(C)C
",3.6175,0.774032795733,2.2407902526907133
"Cc1ccccc1CNC(=O)[C@@H](C)N(C)CC[C@@H]1CCCC[NH+]1C
",1.3888200000000002,0.800034714488,4.181454560065246
"CCCNC(=O)N(C)[C@@H](C)c1ccccc1OC
",2.8076,0.867109270053,2.4046993446349774
"O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)Nc1cccc2ccccc12
",3.5608,0.6920032414749999,2.933968468005677
"CCN(CC(=O)NC(C)C)C(=O)c1cccnc1SC(F)F
",2.383,0.7798417436310001,2.440908233327564
"COC(=O)c1ccc([N+](=O)[O-])cc1F
",1.5205,0.4148965714540001,1.8178202946318471
"CCOc1ccc2oc(C(=O)Nc3ccc(OC)c(S(=O)(=O)N(C)C)c3)c(C)c2c1
",3.65112,0.595769213865,2.2408078038451333
"O=C(NN1C(=O)CCC1=O)c1ccccc1
",0.4804,0.7490599738279999,2.0293207830406392
"CC(C)(C)C(=O)NNC(=O)CNC(=O)c1sc2ccccc2c1Cl
",2.478,0.7275345053569999,2.3026773010314368
"O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1
",3.7657,0.5923933481620001,2.8911724549951288
"Cc1ccc(NC(=O)C(=O)N2CCC([NH+]3CCCC3)CC2)c(Cl)n1
",0.65162,0.618117779884,3.723234387700426
"O=C(CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1
",1.2661,0.6305743881220001,3.502584981702093
"Cc1ccc(CN2CCCC[C@H]2c2[nH]cc[nH+]2)cc1[N+](=O)[O-]
",2.77262,0.6925426092,3.7407868676665545
"Cc1ncc(Cl)c(C(=O)N2CCC[C@@H]3CCC[C@H]32)n1
",2.84312,0.788385839729,3.1009296551876404
"Cn1cccc(C(=O)N2CCCSC[C@@H]2CN2CCOCC2)c1=O
",0.6652,0.815362141503,3.0997947377856314
"O=C(c1cc(Cc2ccccc2)ccc1O)N1CCCC[C@H]1c1ncc[nH]1
",4.0735,0.7085932374680001,2.7699581466814305
"Cc1cc(C)cc(NC(=O)C(=O)NC2CC[NH+](C)CC2)c1
",0.03524,0.692229124401,3.299473063402992
"CN(C)c1cc(C(=O)NC[C@H](C2CC2)[NH+](C)C)ccn1
",-0.1995,0.781934956509,3.785739379131309
"COc1cc(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1OC(F)F
",3.8065,0.336112193736,2.3093818188244413
"Cn1cnc2cc(-c3noc(-c4ccco4)n3)ccc21
",2.8833,0.553187240393,2.4011971513236414
"O=C1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])[C@H]2CCCC[C@H]12
",1.2917,0.659605379414,3.708076961386904
"C[C@@H](CC(=O)Nc1cccnc1Cl)[NH2+]C[C@@]1(O)CCc2ccccc21
",1.8495,0.6923039296979999,3.875616743794983
"CC[NH+](CC(=O)Nc1cccc(F)c1)C[C@H]1CCOC1
",0.7055,0.8201726820540001,3.9647525124526695
"CCC[NH2+][C@H](C)c1cccc(O[C@H](C)C(=O)NC)c1
",1.2343,0.7882762059890001,3.851418018106772
"Cc1[nH]c2ccccc2c1C1CCN(c2cccc[nH+]2)CC1
",3.67442,0.746983619463,3.207640753636462
"CC(C)C[NH+](CCN(C)C)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",0.1356,0.6963166289589999,5.505041546901696
"Cc1cc(C)n2nc(C(=O)NCc3nccc4ccccc34)nc2n1
",2.2193400000000003,0.623294197346,2.436712774638181
"Cc1noc(C)c1S(=O)(=O)N(CCC#N)CCC(F)(F)F
",2.14822,0.8023172210449999,2.782376207844756
"O=C(c1cscn1)N1CCC[C@@H](Cc2ccccn2)C1
",2.633,0.8686692902040001,2.840980795906624
"NC(=O)c1sc2c(c1N)[C@H](c1ccccc1)CC(O)=N2
",2.5528,0.788995921764,3.382631228948158
"NC(=O)[C@H]1CCC[C@@H](NC(=O)c2cc(N3CCCC3=O)ccc2Cl)C1
",2.2407,0.860764936325,2.9616000064478225
"C[C@@H](C(=O)Nc1ccc(F)cc1)n1nnc2sc3c(c2c1=O)CC[C@@H](C)C3
",3.3166,0.735840810534,3.11803798254298
"Cc1cccc[n+]1CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
",4.33662,0.525740912703,2.4462516576729545
"CC1(C)CC(NC(=O)NC[C@@H]2CCC[C@@H](O)C2)CC(C)(C)[NH2+]1
",1.1197,0.638245107663,4.185308940644752
"C[C@@H]([NH2+][C@H](c1cccc(C(F)(F)F)c1)C1CC1)C1CC[NH+](C)CC1
",2.0331,0.8210787775399999,4.96165104479067
"Cc1cc(=O)n(C)cc1NC(=O)c1cn(C)nc1-c1cccs1
",2.40802,0.802720182219,2.541624388358448
"C[C@@H]1C[C@@H]([NH2+]CCCOc2cccc3cccnc23)CN1C
",1.6597,0.831964545762,3.9378931714139824
"C[C@H]1[C@H](C)[S@@](=O)CCN1C(=O)NC[C@@H](C)N1CCc2ccccc21
",1.9885,0.912666228855,4.035046380602232
"CNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",0.8263,0.800488921795,4.459134687158024
"CCc1nsc(N2CCN(c3ncc([N+](=O)[O-])cc3C)CC2)n1
",2.03872,0.627127915149,2.6230706605477985
"CCN(C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)c1ccc(C)cc1C
",4.09496,0.569269589667,2.3689773155506177
"CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc([S@](C)=O)cc1
",3.5512,0.796428532839,2.9215125206282657
"CS(=O)(=O)Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1
",3.1456,0.7030117147050001,2.5052512105795586
"C[C@@H]1CN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CC[NH2+]1
",1.4858,0.6907571223710001,3.645705548985237
"C#Cc1cc(F)c(NC(=O)NCC2(CC)CC2)c(F)c1
",3.2578,0.8021621487289999,2.768208103083745
"CCCn1nc(-n2cnnc2)c(NC(=O)c2cccc(Cl)c2)c1C
",3.08792,0.761629701594,2.5520330302343623
"C[C@@H](C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12)c1ccsc1
",1.1775,0.8663416682100001,5.067062795682082
"CNc1nc2c(s1)[C@H](c1ccc(SC)cc1)CC(O)=N2
",4.0303,0.810354438069,3.6556723076063418
"CCOCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1
",2.931,0.459854196616,2.295534965281526
"Nc1ccc(SC[C@H]2CCCCO2)cc1F
",3.0691,0.644460187345,2.746652549612172
"CNS(=O)(=O)c1cccc(NC(=O)N2CCC[NH+](C(C)C)CC2)c1C
",0.43402,0.7351749252940001,3.7933242165982635
"CS(=O)(=O)c1ccc(Cl)c(NC(=O)OCCO)c1
",1.2843,0.882274142322,2.024501002914992
"CCCCc1nnc([N-]S(=O)(=O)c2ccc(C)cc2F)s1
",3.72232,0.7867337112980001,3.3110178909891985
"CC(C)OC1CCC(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1
",2.7284,0.795207434658,2.984776370035487
"CCC([NH3+])(CC)C(=O)NCC[C@H]1CCC[C@@H](C)C1
",2.1197,0.75311649832,3.9215616530919815
"Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)NCCN1CCOCC1
",2.78684,0.789705485077,2.2823785934169685
"Cc1ncc([C@H](C)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)s1
",3.26682,0.901677798494,3.071339446805143
"CCN(C(=O)NCCc1cccc(C(=O)N(C)C)c1)C1CC1
",2.1248,0.8783134262369999,2.112627972571371
"O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccco1
",3.176,0.8051502317839999,3.1419625842570547
"C[C@H](NC(=O)c1ncoc1-c1ccco1)c1noc(Cc2ccccc2)n1
",3.3994,0.547385261731,3.0926559071488113
"O=C(Nc1nnc(C2CC2)s1)c1ccc([N+](=O)[O-])cc1
",2.576,0.68731705013,2.0471652459408887
"O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)NCc1cccs1
",4.9219,0.401698820247,2.5491656411297985
"CC[C@H](C)C[NH2+][C@H](c1ccc(F)c(F)c1)c1ncon1
",2.0467,0.885962411146,4.373580939288992
"CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(C[C@H]1CCCO1)C3
",3.3397,0.780777008536,3.241310456849176
"C[C@H](NCCc1ccc(F)cc1)c1nc2c(s1)CCCC2
",4.0543,0.86809002222,2.7090790999265586
"Cc1nc(C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])s1
",0.8509399999999999,0.90148090362,2.831103985781237
"COc1ccc(C)c(NC(=O)C(=O)NCc2ncoc2C)c1
",1.55494,0.843629928397,2.4334255009446384
"COc1ccc([C@H](NC(=O)N[C@@H](C)c2nc(C)cs2)C2CCOCC2)cc1
",3.98822,0.7561256753129999,3.1704137331082034
"O[C@]1(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCS2
",4.1641,0.762019149769,3.189911125745496
"Cc1nc(CCC(=O)NNC(=O)Cc2ccncc2)oc1-c1ccccc1
",2.3677200000000003,0.6551422377539999,2.3291336541457137
"CSc1ncccc1C(=O)NCCCC(=O)[O-]
",0.0634,0.588288268184,2.6184646178471027
"CCc1[nH+]ccn1CCN1CCN(C(=O)Nc2ccc(F)cc2)CC1
",1.8534,0.904235917311,3.0070358515612567
"CCC1(CC)[C@@H](N(C)c2nc[nH+]c3nc(N)ccc23)C[C@H]1OC
",2.056,0.917325673874,4.9279107891241365
"COc1ncc(Cl)c(NCc2cccc(-c3nc[nH]n3)c2)n1
",2.5358,0.7503879171,2.910401241802141
"C[C@H](NC(=O)[C@H]1COc2ccccc2O1)C1CCCCC1
",2.9114,0.922526172005,2.9072871736253463
"CCCCS(=O)(=O)Oc1cccc(C=O)c1
",2.0078,0.568071956819,2.250705818005676
"CCC(CC)C(=O)NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2c1cc(-c2ccco2)nc(C)n1
",2.35812,0.753012529469,5.493492299676173
"N#CCCCC[NH+]1CCc2ccc(N)cc2C1
",0.90368,0.605365633584,4.386641238317215
"CN(Cc1ccccc1C(F)(F)F)C(=O)NCCOc1ccccc1
",3.9258,0.7738883306700001,2.0130279394733464
"Cc1cc(C[C@@H](C)[NH2+][C@@H](C)CC(=O)Nc2cccc(C)c2C)n[nH]1
",2.24666,0.730369285688,3.8693657301053537
"CC[NH+](CC(=O)N1C[C@@H](C)O[C@H](C)C1)CC1CC[NH2+]CC1
",-1.4996,0.687550068747,5.541924599298266
"CCc1cnc(C[NH+]2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)o1
",0.9019,0.806444974965,4.254127686373532
"Cc1cc(C(=O)N[C@H](C)CC(=O)c2ccco2)c(C)cc1Br
",4.0502400000000005,0.784982221805,2.8215418127214984
"Cc1sc(=O)n(CCC(=O)NCC(C)(C)c2ccc(Br)cc2)c1C
",3.77324,0.763570915763,2.490850792155697
"COc1ccc(Cl)cc1CNC(=O)c1ccc(-n2ccnn2)cc1
",2.8593,0.767993187518,2.086764576565269
"CCSc1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])cc1
",3.6952,0.401705312662,2.022874421442081
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)c1C
",2.79928,0.818072714675,2.244990397015803
"CC1CCC([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
",1.8079,0.90224577789,3.3860789445714663
"O=C(N[C@H]1N=C2[C@H](CC[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)S1)c1ccc(F)cc1
",3.6457,0.521814914881,3.8586755765423466
"O=C(N[C@@H]1COC2(CCCC2)C1)[C@H]1C=NN=C1c1cccs1
",2.3707,0.930699742074,4.610171597362926
"C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(c4ccccc4)C(=O)N=C3[O-])[C@H]12
",2.0451,0.509156286316,4.6787305102810635
"C[C@@H]1CCN(C(=O)NCCCn2cnc3ccccc32)C[C@@H]1O
",1.8387,0.851326792583,3.045767104683576
"Clc1cccnc1OCC[NH2+]C1CCN(c2ccccc2)CC1
",2.3462,0.826495253497,3.0610119449195348
"O=c1/c(=N/[NH2+]c2nc3ccccc3[nH]2)c2cccc3cccc1c32
",1.8159,0.387853628727,3.1254581561026944
"NC(=O)c1cccc(CNC(=O)c2cc(F)c(Cl)cc2Cl)c1
",3.1614,0.8270337777879999,1.8919479725713728
"c1cc(C2OCCO2)ccc1C[NH2+]Cc1cnc(N2CCOCC2)nc1
",0.6222,0.8323081557940001,3.253388661061294
"COCc1ccc(/C=C(/C#N)C(=O)c2ccc(C)c(F)c2)cc1
",4.0704,0.457530521845,2.1571772729738345
"CC[C@H](C(N)=S)S(=O)(=O)N1CCC(CC)(CC)C1
",1.893,0.7641385211839999,3.584861868433369
"O=C(NCc1ccc(F)cc1)Nc1ccc(Br)cc1
",3.9099,0.854090775892,1.5332104819860568
"COc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1
",3.0127,0.761290843153,3.174674918077081
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccccc1[N+](=O)[O-]
",2.8969,0.611214577998,2.660211511863066
"CCN(C[C@H]1CCOC1)C(=O)NCCCc1cccc(Br)c1
",3.4497,0.7325380001,2.7271758786555647
"COc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cn2)[NH+]2CCCC2)cc1
",1.8303,0.596043249191,3.8486350763267696
"C=CCc1ccccc1O[C@H]1C[NH2+][C@H](C(=O)OC)C1
",0.6712,0.63783715017,4.136619398777383
"CCCCO[C@H](C)/C([O-])=N/S(=O)(=O)c1c(C)nn(C)c1C
",0.6896399999999999,0.426071126803,3.5950182997431366
"O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CC(=O)N(Cc2ccco2)C1
",4.7346,0.729463410231,4.048883923382617
"CC(C)(CO)NC(=O)Nc1ccc(OCc2ccccc2Cl)cc1
",3.8114,0.720208915101,1.9743731024974809
"Cc1ccc2ncc(C(=O)Nc3ccc4nc(C)oc4c3)c(=O)n2c1
",2.7048400000000004,0.605854794809,2.3846705211170534
"CC(=O)/N=C1C(=N\Nc2cc(Cl)ccc2Cl)\C(=O)NN\1C(C)=O
",1.5996,0.7927450413439999,3.1697551575892184
"O=C(Nc1ccccc1C(F)(F)F)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",4.3504,0.821561118433,2.4322556373060973
"O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
",4.8338,0.6428999371199999,3.5634294330194503
"C[C@H](NC(=O)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1)C(C)(C)C
",1.9308,0.851025658021,3.2573823496834735
"O=C(c1ccc(COc2ccccc2F)o1)N1CCCc2ccccc21
",4.5907,0.659847796272,2.1086307040385592
"O=C1C[C@H]2CC[C@@H](CN1)[NH+]2Cc1csc(-c2ccccc2)n1
",1.2459,0.906083772645,5.140463307335539
"Cc1cccc(NC(=O)NCC(=O)Nc2cnc3ccccc3c2)c1
",3.30342,0.6724281929989999,1.8869108515612572
"COc1cc(OC)c(N[C@H]2c3ccccc3C(=O)N2c2ccc(C)cn2)cc1Cl
",4.83172,0.624785893346,2.8756839399077516
"C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
",1.6916,0.524285269835,4.838086173907299
"N#Cc1cccc(OCc2nc3cc(N)ccc3o2)c1
",2.86068,0.730301319752,2.228657970457752
"CO[C@@H]1CCCN(C(=O)NCCOc2ccc([N+](=O)[O-])cc2)C1
",1.794,0.492691644696,2.5685093527689333
"CCCCc1ccc(Nc2nc(=O)[nH]nc2C)cc1
",2.55952,0.862487266116,2.1817438153193898
"Cc1ccc2nc(N3CCC[C@@H](C(=O)N4CC[NH+](C5CCCCC5)CC4)C3)sc2c1
",2.88092,0.8125177556659999,3.83949563512608
"N#CCOc1cccc(CC(=O)N2CCC[C@@H]2Cc2ccccc2Cl)c1
",4.01858,0.745759893186,2.6628199449984042
"COc1cc(OC)cc(-c2ccc3c(c2)CCCN3)c1
",3.7289,0.8943807377609999,2.0817455036142505
"CS(=O)(=O)N1CCC[C@@H]1C[NH2+][C@@H]1CC2(CCCCC2)Oc2ccccc21
",2.2005,0.874831858008,4.495925066917937
"C[C@@H]1CC[NH+](Cc2ccc(-c3cccnc3)o2)C1
",1.7663,0.8967829960670001,4.340308425995628
"CC(C)[C@H](C)S(=O)(=O)CC(=O)N1CCC[C@H](C)C1
",1.7042,0.790723974997,3.3553070487297774
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)Cc1cccc2cccnc12
",4.2751,0.681320725166,2.674848373030068
"COc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1
",3.0097,0.7763877802060001,2.076472404551277
"O=C(C[NH+]1CCC[C@@H]1C(=O)N1CCOCC1)NCC1(c2ccccc2)CCC1
",0.1306,0.749884389658,4.094277999915528
"CCC1CCC2(CC1)NC(=O)N(CC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C)C2=O
",1.0183,0.585386415368,4.106230128237705
"O=C(Nc1cnc2ccccc2n1)c1ccc(CN2C(=O)CCC2=O)cc1
",2.5311,0.720786710695,2.11147921627589
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C)c3C)C2)s1
",3.71276,0.83819339787,2.6023748680753265
"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(N2CCCC2)cc1
",2.5932,0.870313256532,3.830619700168079
"COc1cc(OC)cc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)c1
",3.13464,0.6792748134800001,2.2346282547218337
"CC(=O)NC[C@H]1CCCN(C(=O)c2cnn(C)c2-n2cccc2)C1
",1.1991,0.927185310558,2.9459976396152605
"Cc1nc2ccccn2c1C(=O)N(CCc1ccccc1)Cc1ccccn1
",3.92282,0.499516889408,2.2764630793718563
"CC(C)CNC(=O)NCc1ccc(S(N)(=O)=O)cc1
",0.7892,0.75726923992,1.8413322014430695
"Cc1ccccc1[C@@H](Cc1c(Cl)cccc1Cl)C(=O)[O-]
",3.37802,0.8517033749940001,2.893401523653456
"O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1I
",-2.2473,0.462856665672,3.6892229319956336
"CCN1C(=O)[C@@](C)(C(=O)N2CCOCC2)Sc2ccccc21
",1.7627,0.7851055792820001,2.9227839963443287
"C=C[C@H]([NH2+]CC)[C@](C)(CC)[NH+]1CCCCC1
",0.3618,0.624117770809,5.994747835030103
"C[C@@H](C[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1)C[NH+]1CCCC1
",-0.9471,0.597951097356,5.627950460942155
"O=C(Nc1ccc2c(c1)OCO2)Nc1nccn(-c2ccccc2)c1=O
",2.6052,0.754975882879,2.1859250360223648
"Cc1ccc([C@H]2C[C@@H](C)CC[NH+]2CCC(=O)N(C)CCC#N)o1
",1.7061,0.875194495529,4.729105530197167
"COC[C@@H]1CCCN1c1snc(Cl)c1C#N
",2.28338,0.83523137154,3.5401223154984605
"COc1cc(NC[C@H]2CCCN2C(=O)OC(C)(C)C)ncn1
",2.2966,0.92100674872,2.878900072494515
"CN(C(=O)CSCCCN1C(=O)c2ccccc2C1=O)C1CC1
",2.0267,0.568920833524,2.2476056383584493
"c1ccc(OC[C@@H]2CCC[NH+](CCc3nc(-c4ccccc4)no3)C2)cc1
",2.653,0.697750090559,3.736784451278922
"COc1ccc([C@@H](C)[C@H](C)Br)c(C)c1
",3.89052,0.721870637516,2.892157832351796
"CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccs2)n2nc(-c3cccnc3)nc2N1
",3.7242,0.512192946427,3.300490040720488
"CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn2cccnc2n1
",1.6335,0.696504408338,2.6857812301729247
"CCCc1cc(NC(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)n(C)n1
",3.2719,0.8323318881209999,3.28374797348079
"NC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)CC1
",1.8735,0.514862256762,2.7177273422194084
"COc1cccc(C(=O)N(C2CC2)[C@H]2CCCc3ccccc32)c1
",4.3774,0.80086624883,2.5342515939729218
"CN(Cc1ccccc1F)C(=O)c1ccsc1
",3.1594,0.806474241746,1.9870358126097865
"CCc1ccc(S(=O)(=O)NC[C@@H](OC)c2ccc(F)cc2)s1
",3.1156,0.829418860634,2.7892859489131765
"Cn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1C(F)(F)F
",2.0773,0.7125266448790001,2.7860638250910963
"C[C@H](NC(=O)C(=O)Nc1cccc2cnccc12)c1ccccc1
",3.0507,0.7205800436030001,2.3923666441401465
"O=C(Cc1csc(-c2ccoc2)n1)NC[C@H]1CCCN(c2ncccn2)C1
",2.7684,0.700587919854,3.0471248019881485
"O=C(COc1ccc(F)cc1)NCCn1nc([C@H]2CC[NH2+]C2)c2cccnc21
",0.8163,0.641684548476,3.558962397945998
"FC(F)(F)c1ccc(C[NH2+]C[C@@H]2CCCO2)cc1
",1.9478,0.88436294203,3.576685012748378
"CC[C@@H](C(=O)Nc1cc(C)on1)S(C)(=O)=O
",0.7447199999999999,0.860415909101,3.0320042935204388
"CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccsc2)C2=C([O-])CCCC2=N1
",3.0808,0.752470047669,3.970495842152424
"CC(=O)N1CC[C@@H]([NH2+][C@@H]2CC[C@H](C)c3ccccc32)C1
",1.8092,0.88253297109,4.322568900792908
"O=C(N[C@H](CC(F)(F)F)c1ccc(F)cc1)N1CCO[C@@H](c2ccccc2)C1
",4.6023,0.7337683938420001,3.060325971353373
"CCOC(=O)N1CCC[C@H](C(=O)N2CCCc3cccc(C)c32)C1
",3.14272,0.82551820295,2.705072526493087
"C[C@H]1CCC[C@@H](C)C1NC(=O)NCCNC(=O)C(C)(C)C
",2.2726,0.6980953988070001,3.3927030589741833
"O=C(N/N=C/c1ccccc1Br)C(=O)N/N=C/c1ccccc1Br
",2.812,0.422512003905,2.3492907225420545
"CCC1(C[NH+](C)CCS(C)(=O)=O)CC[NH2+]CC1
",-1.7007,0.637517668501,5.624958615970619
"CSc1nnc(CNc2ccc(C(=O)NC3CCOCC3)cc2)s1
",2.7809,0.763291233435,2.392611265528481
"COC(=O)c1c(NC(=O)Cn2cnc3ccccc3c2=O)sc2c1CC[C@H](C)C2
",3.0081,0.659727915659,2.73732878043308
"CNC(=O)c1ccc(NC(=O)/C=C(\C)c2ccccc2)cc1
",3.0882,0.8408545254199999,1.8278980470130597
"CC[C@@H](NC(=O)c1ccc2c(c1)nnn2C)c1ccc(C)c(F)c1
",3.29692,0.78626775951,2.6860428783536943
"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+]C1CCN(Cc2cccnc2)CC1
",2.2031,0.8346335342579999,4.236616079755705
"CC[NH+](CC)CCn1/c(=N/C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)[nH]c2ccccc21
",0.9573,0.562814969418,3.658484819319014
"Cc1ccccc1C[C@H](C)NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
",2.24662,0.46988164361,2.6234902359616417
"CCc1onc(C)c1NC(=O)NC[C@@H](OC)c1cccc(Cl)c1
",3.70802,0.818526690652,3.0582486131239617
"Cc1cccc(NC(=O)C(=O)N[C@@H]2CCCc3ccc(F)cc32)c1C
",3.57484,0.80113511794,2.58360419720589
"Fc1ccc(-c2nc(C[NH+]3CCC[C@@H]3c3cccs3)co2)cc1
",3.4622,0.777357022835,4.1882628677440445
"Cc1nc(CC(=O)NCc2ccc(CN3CC[NH+](C)CC3)cc2)cs1
",0.64072,0.810424531514,3.07604354386895
"CCNC(=O)CCCC(=O)Nc1cc(-c2ncco2)ccc1C
",2.89492,0.8158416491760001,2.207632790725313
"[NH3+][C@@H]1CC[C@@H](Nc2cc(Cl)ccc2-n2cncn2)C1
",1.4956,0.902389497803,3.784640051458036
"C=CCN1C(=O)[C@H](CC(=O)c2ccc(F)cc2)S/C1=N\c1ccc(F)cc1
",4.3553,0.524639005028,2.897890773648069
"O=[N+]([O-])c1cccc(-c2noc(Cn3cc[nH+]c3)n2)c1
",1.3087,0.531972888978,3.3454863524206147
"CC[C@@](C)([NH3+])C(=O)Nc1ccc([N-]S(C)(=O)=O)c(C)c1
",1.30892,0.865453364061,4.360737801222039
"CCO[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl
",3.3569,0.8860459564550001,2.237771045373236
"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1Cc1ccc(Br)s1
",2.5422,0.8839584531219999,4.870511588859738
"COc1ccccc1[C@H](C)NC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1
",2.8739,0.793030624839,2.7350342856979846
"CC(C)[C@@H]1OCC[C@H]1CNC(=O)Nc1cc(F)ccc1Cl
",3.6617,0.8669102268979999,3.200660052696529
"Cc1ccc(N)cc1SCc1ccc2ncccc2c1
",4.41772,0.545590732736,2.0772980235081477
"O=C(COc1ccc(F)cc1Br)NCc1ccc2c(c1)OCO2
",3.0121,0.854952331533,1.9781194932535533
"CC(=O)N[C@H](CC(=O)Nc1ccccn1)c1ccc(Cl)cc1
",2.9410000000000003,0.882224057209,2.3699003735155446
"CCN(Cc1ccccc1)C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1
",5.0163,0.368859496792,2.340406658732885
"CC(C)[C@@H](NC(=O)N(C)Cc1ccc(F)c(F)c1)c1ccccn1
",3.8985,0.8722274000650001,2.742338672112174
"COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
",2.9160000000000004,0.8066356689849999,2.0414610910970983
"COC(=O)C1CCN(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1
",-0.3554,0.70015833066,2.3813657762220792
"Cc1ccc(NC(=O)C[NH+]2CCC(Cn3cc[nH+]c3-c3ccccc3)CC2)cc1C
",2.5196400000000003,0.650824594947,3.90685228207506
"CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C1(O)CCCC1
",0.6636,0.74467037229,3.4296007486360134
"Cc1ccc(C[NH2+]Cc2ccc(OCc3c(C)noc3C)cc2)s1
",3.50396,0.698038885979,3.080406717033497
"CCN1C(=O)/C(=C\c2sccc2C)SC1=S
",3.27762,0.596667524864,2.548486237586093
"[NH3+]Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)s1
",4.1172,0.776329457632,2.9845047690546256
"CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)nc2)c1
",2.20382,0.838156749093,1.999004126417525
"O=C(CCC(F)(F)F)NCCOc1ccc(F)c(F)c1
",2.8023,0.643392392405,2.0749542569298978
"COc1ccccc1N(C)Cc1cccc(SC(=O)N(C)C)c1
",4.1053,0.743582438324,2.289728234512296
"CC(C)(C)OC(=O)N1CCC[C@H](Nc2nnc(C3CC3)s2)C1
",3.2269,0.909962712777,2.8759901103255348
"C[NH+](C)[C@@H](CNC(=O)c1ccc([S@](C)=O)cc1)Cc1ccccc1
",0.9096,0.795503753389,3.654457641179356
"C[C@@H](CCc1cccn1C)NC(=O)NCCc1cccs1
",2.9496,0.803956683123,2.827760537505375
"O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1
",1.7652,0.939677524148,1.6450495072867233
"O=C(Nc1cc2ccccc2cc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
",5.1608,0.29108519218,2.080396738857793
"CN(C(=O)c1cc(-c2ccccc2Cl)[nH]n1)c1ccccc1Cl
",4.6601,0.7165904692209999,2.2667707788909937
"O=C(Nc1ccc(Cl)cc1F)c1cc(-c2cccnc2)[nH]n1
",3.5165,0.7585915584440001,2.1771914890548896
"CCNS(=O)(=O)[C@H]1CCN(C(=O)NCCc2sc(C)nc2C)C1
",1.02564,0.803426988777,3.2582362504866
"C[NH+](C)[C@H](CNC(=O)c1cc2nccc(-c3ccc(F)cc3)n2n1)c1cccc(F)c1
",2.2901,0.502187485457,3.513844886409868
"Cc1ccc(-c2csc3ncnc(N4CCC[C@@H]4C(N)=O)c23)cc1
",3.12082,0.785855924296,2.7952897210632215
"Cc1cc(C(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(C)sc32)c(C)s1
",4.73696,0.408181140842,2.6484795369058407
"COc1ccc(C(=O)/C=C2\Nc3ccc(C(=O)Nc4ccccc4)cc3NC2=O)cc1OC
",4.0869,0.376952355031,2.329665922648529
"CC(C)[C@H](NC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc(C2CC2)no1
",2.7275,0.766490163794,2.971436059369005
"C[C@@H]1CCCN(C(=O)Nc2cc(C#N)ccc2OC(F)F)C1
",3.42348,0.910971352836,2.705326049795902
"CC[NH+]1CCCC[C@H]1CNCc1cnc(-c2ccsc2)s1
",2.4185,0.8552321290129999,4.523854191483215
"COc1ccc([C@H](C)[NH2+][C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)cc1
",1.9539,0.885577779294,3.97298701602441
"COc1ccc(-c2n[nH]cc2-c2ccncn2)cc1
",2.5423,0.77622720404,2.4801547127552865
"O=C(CCc1ccccc1)Nc1cccc(I)c1
",3.8625,0.806454470457,1.5833121715540448
"CCOC[C@H](C)[NH2+]Cc1cccc(C2CC2)c1
",2.0524,0.7709944098870001,3.682960037375299
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(OCc2ccccc2)cc1
",4.25094,0.6100797981889999,1.756784476664876
"CC(=O)[C@@]1(O)CC[C@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@@]4(C)[C@@H]3CC[C@]21C
",4.0368,0.726004830327,4.790917167755596
"CC(C)NC(=O)CC[NH2+]Cc1ccc(Br)s1
",1.4887,0.7761180241079999,3.540893580243438
"O=C([C@@H]1C=C(c2ccncc2)N=N1)N1CCC(Cc2ccccc2)CC1
",3.7382,0.822295090486,3.1772278650783234
"COc1cc([C@H]2C3=C(CCCC3=O)NC3=NC(SC(C)C)=NC(=O)[C@@H]32)ccc1O
",3.1472,0.778793011515,4.0400345220732365
"O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1CCCC[C@@H]1CO
",2.2674,0.58587469992,2.7794928675146746
"CC(C)(C)NC(=O)N[C@H](c1ccccc1)c1ccccn1
",3.2687,0.8929659785959999,2.470712271534058
"COC(=O)c1nc2c(C)nc(N(C)C)nc2n(C)c1=O
",-0.11548,0.728907145463,2.7092545472056604
"CC[C@@H](CSC)N(C)C(=O)N[C@@H](C)c1nc(-c2cccc(F)c2)no1
",3.7197,0.785681424601,3.4310298296680823
"CN(C)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
",2.6783,0.651489808935,1.7631460229738334
"C[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(=O)Nc1nccs1
",0.9828,0.7408864734020001,4.202951630771735
"C[C@@H](C[NH+]1CCCC1)n1c(N)nc2cc(Cl)c(Cl)cc21
",2.165,0.915046946203,4.363851283893212
"CCN(CCNC(=O)Cc1noc2ccccc12)c1cccc(C)c1
",3.32142,0.7055379353769999,2.255557005407411
"Cc1cc([C@H]2CCCN(C(=O)Cc3ccccc3)C2)ccn1
",3.33872,0.8536581966169999,2.459557918490731
"CC[C@@H](Oc1ccccc1C)C(=O)Nc1cncc(C)c1
",3.49454,0.8935313611229999,2.4983975388091557
"Cc1ccc(NC(=O)N(C)CCc2ccc(F)cc2)c(F)c1
",3.97962,0.8784732964700002,1.8686476951438828
"CN(C)/C=C1/C(=O)c2ccc(Cl)cc2N(Cc2c(F)cccc2Cl)S1(=O)=O
",4.0682,0.665397031487,2.8624214307526685
"CCOc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OC
",4.2469199999999985,0.367542478902,2.5774767754318937
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(Cl)cc1F
",5.48732,0.632328396033,2.17658702212982
"C[C@@H](C(=O)Nc1cccc(F)c1)[NH+]1CCN(C(=O)Nc2nnc(C3CC3)s2)CC1
",1.3142,0.68930950668,3.8004330956300785
"O=C(Nc1ccc(-n2cccc(C(=O)NCc3ccc(F)cc3)c2=O)cc1)c1ccccc1F
",4.298,0.432743117013,2.086052464350057
"CCOc1ccc(C2=CCN(C(=O)c3occc3C)CC2)cc1
",3.91622,0.83072194588,2.3218964163304783
"COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1
",2.263,0.737022974578,2.761855550745532
"COc1cccc2c1cc(C(=O)N1C[C@H](C)O[C@H](C)C1)n2C
",2.4363,0.8554092782639999,2.98016918024122
"C[C@H](O)CCC(=O)N(C)Cc1ccc(O)cc1
",1.5116,0.8235209362379999,2.453885371823461
"Cc1ccc(CS(=O)(=O)NCCC[NH+]2CCC(C)CC2)cc1
",1.11932,0.747859498388,3.4582915954001567
"COc1cc(OC)c(C[NH+]2CCC[C@@H](CCO)C2)c(OC)c1
",0.8897,0.797263121089,4.172047824019439
"O=C(C[C@H]1CCS(=O)(=O)C1)N[C@@H](c1ccccc1F)C1CCCC1
",2.998,0.875879822144,3.1679678897104564
"C[C@H](c1ccc(Cl)cc1)N(C)C(=O)C[NH+](C)C1CCS(=O)CC1
",1.2852,0.872207737804,4.330714257530728
"Cc1cc(CC(=O)NC(C)(C)c2ccc(Br)cc2)no1
",3.33952,0.913879058268,2.3318053058809483
"C[C@H]1OCC[C@H]1[C@H](O)c1cc(Cl)sc1Cl
",3.5133,0.8677151815809999,4.13176214994845
"COc1ccc(F)cc1NC(=O)Cc1coc(-c2ccccc2)n1
",3.6705,0.755831469931,1.96493447623082
"C[C@@H](c1ccccn1)N(C)C(=O)c1cnn(-c2ccc(F)cc2)n1
",2.6346,0.7371234376119999,2.8768361011537213
"Cc1cncc(NC(=O)C(=O)NCCCn2c(C)nc3ccccc32)c1
",2.19314,0.546300405877,2.253666703600876
"CSc1cccc(NC(=O)c2ccc(Cl)cc2F)c1
",4.4533,0.8108816263709999,1.7831827606507868
"CC(=O)N1CC[C@H](NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",0.6501,0.746900695848,3.7608831532498463
"NC(=O)Cn1c(CCNC(=O)c2ccccc2Cl)nc2ccccc21
",2.1475,0.7111608461200001,1.972183847227564
"CC(C)Oc1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)cc1
",2.7084,0.896006572952,2.786189760919342
"C[C@H](C1=NC(=O)C2=C(c3cccs3)CSC2=N1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",3.7269,0.636932618355,3.7637837673880563
"CCOC(=O)c1c(NC(=O)[C@@]2(C)Oc3ccc(C)cc3N(C)C2=O)sc2c1CCCC2
",3.86462,0.555686511574,3.0761402271156744
"C[C@@H](C(=O)N(C)CCC#N)[NH+](C)Cc1cnn(-c2ccccc2)c1
",0.64758,0.826967570395,3.974467055645486
"CCOC(=O)C1=C(C)N=C(SC)[N-][C@@H]1c1ccc(OC)cc1
",3.6797,0.772630484227,3.6233351292410463
"CCOC(=O)[C@@H]1CC(=O)N(C2=NCCS2)C1
",0.5008,0.674964739675,3.1632023154984594
"Cc1ccc(C(=O)CCC(=O)N[C@@H](C#N)C(C)(C)C)s1
",3.0739,0.8376439586550001,3.1538856297360507
"S=c1[nH]nc(C2CC2)n1CCNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
",4.8756900000000005,0.3907368719030001,2.8675102970089914
"COc1ccc(/C=C2/C(=N)N3N=C(c4ccncc4)SC3=NC2=O)cc1OC
",2.76627,0.7974489068780001,2.672290044662663
"C[C@H](CO)NC(=O)N[C@H](Cc1ccccc1)C1CC1
",1.6877,0.736189170153,2.8213210436733664
"Cc1ccc(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cn1
",2.43702,0.8025420924500001,2.8356202402191397
"COc1cccc(C[C@@H](O)C(C)(C)[NH+]2CCCC2)c1
",1.0559,0.8448873331929999,3.9583740754017858
"Cc1ccccc1[C@H](C)NC(=O)c1cc(-c2ccncc2)nc2ccccc12
",5.09622,0.524290275734,2.4319242907956955
"NC(=O)C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
",-0.7411,0.336838413964,2.5391451660208078
"O=C(Nc1cccc(-c2ncon2)c1)c1[nH]nc(C2CC2)c1Cl
",3.2428,0.753267905134,2.8344034093374706
"Cc1ccccc1OCc1nn2c(-c3ccccc3)nnc2s1
",3.74022,0.55762862752,2.1106363793086764
"COCCOC(=O)c1cn(C)nc1-c1ccccc1OC
",1.8989,0.604059041426,2.0871886008754537
"CO[C@H]1CCCC[C@@H]1NC(=O)NC1(c2noc(C)n2)CCCC1
",2.4041200000000003,0.8885016924879999,3.5023587130751856
"CC[NH2+][C@H](C)C(C)(C)C[NH+](C)Cc1ccc(C)o1
",0.60072,0.747855708708,5.275838124834523
"C[C@@H](CNC(=O)c1nc(C2CC2)n(-c2ccccc2)n1)Oc1ccccc1
",3.342,0.686928926,2.6657609854201016
"C=CCNc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C#N
",3.68428,0.633117695765,2.5504319493446364
"O=C(NCC(C1CC1)C1CC1)c1cc(C2CC2)[nH]n1
",2.4531,0.823750231742,2.66536563438083
"Cc1nc(C)c(C(=O)NCCC2=CCCCC2)s1
",3.38024,0.8306316128839999,2.3606661047249453
"O=C(CNC(=O)c1ccco1)Nc1cccc(-c2cn3cccnc3n2)c1
",2.3578,0.56864763955,2.3392188537562313
"O=C(Nc1ccc(N2C(=O)CCCC2=O)cc1)[C@@H]1CCOc2ccccc21
",3.2349,0.8352628911839999,2.671629624473356
"C[C@@H](NC(=O)/C=C/SCc1ccco1)c1cnn(C)c1
",2.6374,0.82839596045,3.3227427529504734
"Cc1oc2nc(-c3ccccc3)nc(Cl)c2c1C
",4.16004,0.591535669451,2.302683299295083
"CS[C@@H]1CC[C@H]([NH2+]Cc2ccc(Cl)nc2)C1
",2.0825,0.840948476312,4.632594961816358
"Cc1ncsc1C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",0.24692,0.8315808847249999,4.381021052368928
"CCO[C@@H]1CCC[NH+](Cc2ccc(C(=O)N(C)C)cc2)C1
",0.9722,0.8897061286399999,4.093474093068782
"CSCC(=O)NNC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1
",3.1103,0.689484886548,2.4563956317810387
"CCC[NH2+][C@H](Cc1nc(C)c(C)s1)CC(F)(F)F
",2.5968400000000003,0.850786219973,4.319109843065119
"C[NH2+]C[C@@H](C)OCc1cccnc1OC
",0.1885,0.748794078358,3.8977153106023965
"CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1
",2.45008,0.5857354704950001,2.2033848401891145
"Cc1c(Cl)cccc1NC(=O)CCNC(=O)NCC(C)C
",2.93222,0.748946795139,1.882440381565772
"Cc1ccc(CCC2CCN(C(=O)Nc3ccn(C)n3)CC2)cc1
",3.60522,0.909409987975,2.16311507823751
"CC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1
",4.9293,0.466571246183,1.8980250519170043
"O=C(OCc1ccccc1C(F)(F)F)c1ccc(NC2CC2)nc1
",4.0317,0.807538262323,2.173697786768434
"NC(=S)c1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1
",1.8509,0.7502023196909999,2.0994193289341947
"C[NH2+][C@@H]1CCN(c2cc(Cl)ccc2C)[C@@H](C)[C@H]1C
",2.44492,0.872325877607,4.2444171722262345
"CN(Cc1cnn(C)c1)C(=O)CNc1cc2c(cc1Cl)NC(=O)CO2
",1.4749,0.847822307571,2.6628200273854343
"O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(CN2CCCC2=O)c1
",4.0801,0.85795071244,1.9403354957861048
"O=C(CC[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@@H]1c1ccco1
",1.2625,0.8897992520710001,3.9006156772661367
"COc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@@H]2[NH3+]
",2.9330000000000003,0.91309146754,3.4097815246202803
"COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)cc1Cl
",2.4863,0.8473252891799999,2.567350353208406
"CCN1CCC[C@@H]([NH+]2CCC[C@@H](CCCO)C2)C1
",0.5381,0.765049369871,4.755626301558444
"C#CCOc1ccccc1C[NH+]1CCN([C@H](C)COC)CC1
",0.434,0.7558869422810001,4.108762691842379
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N(C)CC1CCCC1
",4.03472,0.7878726128110001,2.0712739786515577
"CCN(C(=O)[C@H]1CSC(=O)N1)[C@H](C)c1cccnc1
",1.8161,0.919166823156,3.4838542802481136
"N#Cc1cccnc1Oc1ccc(F)cc1
",2.88468,0.7655019896259999,1.9032086760172289
"COc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(OC)c1
",1.9207,0.8931606855399999,2.6681223998535515
"Nc1cccc(COc2ccc(Cl)cc2Cl)n1
",3.5496,0.904350686893,1.930096389532864
"COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cc2)ccc1O
",4.70452,0.485964055551,2.7777678902383727
"Cc1ccc(S(=O)(=O)CCCN2CCO[C@H](C)[C@@H]2C)cc1
",2.26802,0.8384531912000001,3.1259242436779613
"O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
",3.937,0.605047784198,1.9130662348420504
"Cc1ccc(NC(=O)[C@H](C)O/N=C/c2cccc([N+](=O)[O-])c2)cc1F
",3.42002,0.482907555646,2.712079390708041
"CC(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)cc1
",4.4580199999999985,0.577920885604,1.698511638219161
"COc1ccc(OC)c(Nc2c(-c3cccc(O)c3)[nH+]c3cccc(C)n23)c1
",4.19522,0.526224041046,3.1357779292780474
"C[C@@H]1OCC[C@H]1C(=O)N(Cc1ccoc1)C1CCCCC1
",3.3659,0.837677376503,3.4615123943063058
"CCC(=O)Nc1cccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c1
",2.6909,0.8667138305769999,1.7624467900040057
"CC[C@@H](C)C/N=C/C1C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1O
",3.4962,0.8171564974609999,3.792237334453806
"CC(C)c1nn(C)cc1CN1CC[C@H]2CC[C@@H](C1)[NH+]2C
",0.7949,0.89836247725,5.45072664156727
"CCc1ccc([C@H]2C[C@@H](c3ccccc3Cl)Nc3nc(N)nn32)cc1
",4.2224,0.7096769324719999,3.4948575888654063
"COc1cccc(-c2nc(SCC(=O)Nc3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3n2)c1
",2.74202,0.334263223932,2.364255262463504
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1
",2.7107,0.8203523634800001,2.634873340449687
"CN(C)S(=O)(=O)[C@H]1N=NC(=O)NC1=O
",-1.0941,0.670358348015,4.166233656611498
"N#CCN(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccccc1
",4.44758,0.607292880269,2.037372699910076
"Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N(C)C)cc1
",2.65132,0.8540231636669999,2.2346728591322003
"CC1=C(C(=O)[O-])C(C)(C)CCC1
",1.2629,0.596454949535,3.318433372822229
"COc1ccc2nc(C(=O)N(C)CC(=O)NC(C)C)ccc2c1
",1.84,0.919793333146,2.079445267479328
"CCc1ccsc1C(=O)NC1(C(N)=S)CCCCCCC1
",3.8095,0.802785818988,2.600341143248336
"CC(=O)Oc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1C
",4.37124,0.238876887639,2.56980325275598
"CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCC(Cl)(Cl)Cl
",3.6266,0.5622166672519999,2.975201818408218
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(Br)cc2F)C1
",0.7085,0.695734803635,3.89834970987552
"Cc1nc2ccccc2nc1C[NH+]1CCCC[C@@H]1Cn1cccn1
",1.77232,0.80213390937,4.210561908574773
"O=S(=O)(c1cc(F)ccc1NCC1([O-])CCC1)C(F)(F)F
",1.8141,0.8629726277169999,3.0545185854671337
"C/C([O-])=C(\C(=O)c1ccccc1)C(=O)c1ccc(Br)cc1
",3.149,0.277627864634,2.378068819371162
"CC(C)CN1C(=O)NC(=N)[C@@]12CSCC(C)(C)C2
",2.54677,0.807635248827,4.743227337061402
"O=S(=O)(CCCc1ccccc1)c1ccc(Br)cc1
",3.8556,0.802703129955,1.6883720204475952
"Cc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=O)[C@H](C)n1cncn1
",1.7242400000000002,0.792151206845,3.2501315707658587
"Cc1cc(C)c2oc(-c3ccc(Br)o3)c(O)c(=O)c2c1
",4.13794,0.698152400794,2.6446881030837464
"CCOC(=O)C1CCC([NH+](C)Cc2ccc(C)o2)CC1
",1.72462,0.841830449347,3.8896823278492576
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1ccc(N2CCCC2)[nH+]c1
",0.3523,0.891220527056,5.483677901392339
"COc1ccc(C[C@@H](C)C(=O)Nc2c(OC)ncnc2N(C)C)cc1
",2.3771,0.831457150683,2.8035001264939936
"CNC(=O)c1ccc(NC2CCN(c3ccc(C#N)cn3)CC2)[nH+]n1
",0.60288,0.8609962809370001,3.3377608515612573
"O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cc(Cl)ccc1Oc1ccccc1
",5.4346,0.390505197889,2.8154445853198027
"O=C(NC[C@@H]1Cc2ccccc2O1)NC[C@H]1CCCO1
",1.4683,0.883887174682,2.89947925368646
"CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c2=O)cc1
",3.85772,0.382223440731,2.3679097858922
"N#Cc1nc(/C=N/NC(N)=S)oc1N1CCOCC1
",-0.45002,0.451354132875,3.0431745845501585
"CN(C)S(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
",2.0777,0.483208768261,3.769382636888274
"O=C(NCc1cc(Cl)c2c(c1)OCCCO2)N(Cc1ccccn1)C1CC1
",3.7705,0.8226402916050001,2.483733062429737
"Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1C(=O)[O-]
",3.38422,0.521051589141,2.363305163959911
"O=S(=O)(NCCCc1ccccc1)c1cccc(Br)c1
",3.3602,0.793659552349,1.7139797630027722
"c1ccc2nc(SC3CC[NH2+]CC3)ccc2c1
",2.0527,0.8812841830050001,3.444224047903905
"COC(=O)[C@H](C)[C@H](C)[NH+]1CCC(CO)CC1
",-0.5288,0.664140444154,4.793359658090763
"C[C@H](c1ccc(NCc2cn(C)nc2C(C)(C)C)cc1)N1CCOCC1
",3.7229,0.861346270229,2.948682402321902
"NC(=O)[C@H](NCc1cccc(NC(=O)c2ccncc2)c1)c1ccc(F)cc1
",2.7892,0.585306226726,2.495457346351252
"Cn1ccnc1[C@@H](O)[C@@H]1CCC[NH+](Cc2cccs2)C1
",1.0101,0.8954539348389999,4.741092229007343
"Cc1occc1C(=O)NN1C(=O)/C(=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)SC1=S
",1.65142,0.5473967826389999,3.3478660693636595
"O=C(N[C@H]1CCCC[C@H]1OC1CCCC1)c1cccc([N+](=O)[O-])c1
",3.595,0.643165798902,2.951420093133633
"CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
",5.1439,0.367153981926,2.1062432023059396
"C=C(C)[C@H]1CC=C(C)/C(=N/Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C1
",1.3009,0.579279075954,4.258011799013976
"CCc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@]23C(=O)N(C)c2ccccc23)s1
",3.0873,0.465642335978,3.655791890997122
"CCN(CC(C)(C)C[NH3+])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",1.5974,0.610848022544,3.1492564875650366
"C[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1C[C@@H](C)O
",0.18178,0.750247182378,3.60980146773473
"Cc1c(C(=O)NCc2ccccc2)sc2nc(-c3ccccc3)cn12
",4.30122,0.5734480860260001,2.079017516471689
"CC[C@@H](NC(=O)[C@H](C)Oc1cccc(F)c1)c1nc(C)n[nH]1
",2.28702,0.8594058472930001,3.3156251701529484
"CS(=O)(=O)CC1(CC(=O)NCc2ccc(-n3cncn3)cc2)CC1
",1.0984,0.819120507721,2.579685616848801
"COc1cccc(OC)c1OCC(=O)N[C@@H](C)c1ccc2ccccc2c1
",4.1132,0.658576986088,2.3199357260640743
"C[C@H](CN(C)Cc1nnc(-c2ccccc2)o1)c1ccccc1
",3.9721,0.6668378661100001,2.4932839460745932
"COCC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)C1
",-0.67556,0.7586112094390001,3.643690053702336
"C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
",2.0943,0.904790662084,2.973235989257967
"Cc1cccc(CC(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1
",1.13252,0.8473210600390001,3.452995974271998
"O=C(N/N=C\c1cccc(Br)c1)[C@H]1COc2ccccc2O1
",2.7392,0.672202858764,2.653834601183039
"CC[NH+](CC(C)(C)C(=O)[O-])[C@H]1CCNC1
",-1.9708,0.592707140513,5.382714086877295
"Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1
",4.41584,0.630465181099,2.402085021749178
"Cc1ccc(C)c2c1CCC[C@H]2O
",2.67314,0.641458443788,2.7705889747743377
"Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C)sc1C#CCO
",2.31872,0.816253329956,3.544158198970901
"Cn1nc([C@H]2CCCN(C(=O)Cn3cccc3)C2)n(-c2ccccc2)c1=O
",1.7787,0.713027548203,3.0118935297988014
"O=C(NCCCOCC1CC1)N1CCC[C@@H](O)C1
",0.9694,0.706157203996,2.692963745780052
"CNC(=O)c1ccc(NC(=O)N(CCO)[C@@H]2CCCc3ccccc32)cc1
",2.95,0.752833699911,2.6563163454446936
"CCc1nn(C)cc1NC(=O)NCCCCn1cc[nH+]c1C
",1.50842,0.767879647661,3.5537518931669063
"Cc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1
",1.7699599999999998,0.702608822834,3.504530027624498
"O=C(OCCCc1ccncc1)[C@H]1CCCN1C(=O)c1ccco1
",2.4552,0.601172267086,2.6588629078764097
"Cc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)/C=C/c2ccc(F)cc2)n1
",4.37242,0.393103769182,2.6148416755063035
"COc1cccc(N2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)c1
",2.7708,0.751576142859,2.841365672433493
"CCn1c(O[C@@H]2CCC[NH2+]C2)nc2ccccc21
",1.1608,0.8940533411339999,3.9102903401623617
"COc1ccc2[nH]c3c(c2c1)C[NH+](CC[C@H]1CCS(=O)(=O)C1)CC3
",0.9423,0.876299145219,4.376381966043331
"[NH3+][C@H]1C=C[C@H](C(=O)NCc2cc(Br)ccc2F)C1
",1.391,0.822715997217,3.899868855603754
"O=c1ccc(C(F)(F)F)cn1Cc1ccc([N+](=O)[O-])cc1
",2.8236,0.641845400767,2.0613837014038285
"Cc1cnc(Cl)nc1Nc1ccccc1Cl
",3.83542,0.801342783335,2.069403859963717
"Cc1nc(NC[C@H](c2ccc(F)cc2)[NH+]2CCCC2)cc(-c2cc[nH]n2)n1
",2.14612,0.6265426954950001,4.36127732876517
"CCc1nc(CNC(=O)N2CCN(c3cc(F)ccc3F)CC2)cs1
",3.0155,0.895264584812,2.300374746469167
"Cc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
",3.3160199999999995,0.794305972637,2.5573104318266453
"O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1
",2.2848,0.5010825260149999,3.492125018161623
"Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1F
",3.05792,0.649966234762,2.1174785539127243
"C[C@H]1Cc2cc(-c3csc(-c4ccccc4)n3)ccc2N1S(C)(=O)=O
",4.1877,0.667315369704,2.6857605909529885
"CC1(C)CN(CC(=O)N(Cc2ccccc2)c2ccccc2)CC[S@]1=O
",3.0627,0.80262884722,3.068919254769714
"Cc1cc(C(=O)NCCn2cc[nH+]c2)nn1-c1ccccc1
",1.22632,0.778461494871,3.1192120591098336
"Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)s1
",2.60062,0.884649612128,2.6051107953517736
"O[C@@H](C[C@H]1CCCN1c1cccc[nH+]1)c1ccccc1
",2.5932,0.923666539688,3.9487220177021047
"CC1CCN(c2ccc(CNC(=O)c3cc(C4CC4)on3)c[nH+]2)CC1
",2.5324,0.90543633899,3.3509993130997198
"COc1ccc(CCC(=O)N2CCC[C@@H](c3nc4c(c(C)[nH+]3)CCCN4C)C2)cc1
",2.93392,0.755054722584,3.5455933827273167
"Br[C@H](Cc1nc2ccccc2o1)[C@H]1CCOC1
",3.1703,0.8044705216879999,3.2832120114523966
"COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1
",4.9623,0.581602306944,1.5648832045952616
"C#CCNc1cc(C)nc2ncnn12
",0.47782,0.708786982876,2.9571925087690616
"COc1ccc(CCNCc2ccccc2F)cc1
",3.1666,0.793163555662,1.5642111812867547
"CC(C)(C)c1nn(Cc2ccccc2Cl)c(N)c1Br
",4.227,0.851896169095,2.4689294865109437
"Cc1csc(CN(C)C(=O)c2cn(C)nc2C(C)(C)C)n1
",2.7547200000000003,0.8711322323270001,2.7121655984541477
"Cc1nn(CCO)c(C)c1CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",-0.81826,0.786475359561,3.9140700628281033
"O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Br)c1
",3.4096,0.7408863770659999,1.7931813595122943
"O=S1(=O)C[C@@H]2[C@H](C1)[NH+]=C([S-])N2c1cccc(Cl)c1
",-0.6909,0.7284326771449999,4.562930701757601
"CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C([O-])C(=O)N2C)cc1OC
",1.833,0.674938688716,3.1589260047564505
"Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",2.54914,0.797468867952,2.2154166960507577
"COc1ccccc1[C@@H]1CN(C(=O)C2[C@H]3C[NH2+]C[C@@H]23)[C@@H]2C3CC[NH+](CC3)[C@H]12
",-0.8941,0.761180749357,6.4096011683732055
"COCCCN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCCCC1
",3.5164,0.700904483889,3.0269155039945304
"CC(C)CNC(=O)Nc1cnn(C[C@H]2CCCO2)c1
",1.8396,0.859857840507,2.7453802195720822
"CCC1(C(=O)N2CC[NH2+]C[C@@H]2C)CCCC1
",0.7509,0.7520955896989999,4.344870007806152
"COc1ccc(OC(=O)c2ccccc2-c2cncnc2)cc1F
",3.5105,0.5303795864199999,2.073745178571958
"C[C@H](CNC(=O)c1cccs1)Oc1ccc(Cl)cc1
",3.5988,0.892142161813,2.346877655469518
"Cc1cc(C)cc(C(=O)NCC(=O)N2CCOC(C)(C)C2)c1
",1.67064,0.93150091437,2.2877356648790634
"CSc1ccc(-c2noc(CN3CCN(c4cccc(Cl)c4)CC3)n2)cc1
",4.4341,0.564649729643,2.141807753464116
"Cc1nnc(CN2CCN(CC(=O)N3CCCC[C@H]3C)CC2)o1
",0.8966200000000001,0.833165659596,2.744379906830256
"NC(=O)COC(=O)c1cc(Br)ccc1Cl
",1.7446,0.869378842693,1.8609050418808408
"C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)CCC(=O)c1ccccc1)OCCO3
",4.8359,0.636851119235,3.4848513839026536
"OCCn1nccc1C1CC[NH+](Cc2cccc(-c3ccncc3)c2)CC1
",1.8999,0.707635870644,3.5046692310687906
"COc1ccccc1C[C@H](C)N(C)Cc1ccc([S@](C)=O)cc1
",3.4956,0.760218906699,2.9454639141241348
"C[C@@H]1CCC[C@@H]([NH+](C)CCC(=O)NC(N)=O)C1
",-0.3352,0.653434571047,4.64421386080302
"Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](CCO)c1ccccc1
",2.86932,0.687684211047,2.5585169444586384
"CN(C)C(=O)[C@H](c1ccccc1)N(C)CCS(C)(=O)=O
",0.7923,0.791804258336,2.757880404772335
"Cc1cc(C)c(/C([O-])=N/S(=O)(=O)C[C@H]2CCCCO2)o1
",0.90224,0.617518369134,3.8642736914856215
"C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1ccccc1F
",4.2024,0.523943170107,2.6494773840190766
"C=CCS(=O)(=O)/N=C(\[O-])c1cc(C(C)=O)cs1
",0.5734,0.345750377524,3.7485004279944025
"C[C@@H](Oc1cccc(C#N)c1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",0.50738,0.849293477425,4.07113176888676
"CC(C)[C@@H](CNC(=O)COc1ccc(Br)cc1F)N1CCOCC1
",2.44,0.7600008159180001,2.6970991355293545
"CCC(CC)([C@H](N)c1ccc(C(C)C)cc1)[NH+](C)C
",2.5131,0.810410320624,3.8287209375207993
"CCC[C@H]1C[NH2+][C@H](CC)CN1Cc1nc(C)cs1
",1.7778200000000002,0.8891688184100001,4.508223136146741
"CC(C)[C@H]([NH2+][C@H](C)c1nc2ccccc2n1C)C(=O)N1CCOCC1
",1.0811,0.89372962028,3.7884942921621088
"Cc1cc(Cc2ccccc2)cc([C@H]2CCC[NH+](Cc3cccnc3)C2)n1
",3.3383199999999995,0.7442723155580001,3.958395583757554
"COc1cccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)c1OCc1ccc(F)cc1
",3.91892,0.6789562890299999,3.0769508078897143
"CCCC(=O)Nc1cccc(NC(=O)c2ccc([S@](C)=O)cc2)c1C
",3.72332,0.8027343055320001,2.5111616649555337
"CC1(C)CN(C(=O)N[C@H](c2ccccc2)C(C)(C)C)CCO1
",3.5942,0.884213493204,2.8570271973368846
"CC[C@H](NC(=O)NC[C@@]1(C)CCCO1)C(=O)[O-]
",-0.6168,0.701579447285,3.970388319144705
"O=C(NC[C@@H](O)c1ccoc1)[C@@H]1COc2ccccc2O1
",1.2692,0.895885296125,3.1675994056556105
"CNC(=O)[C@H]1CCCN1C(=O)C[NH+](C)C1CC1
",-1.5995,0.659228208718,4.2298983525895215
"COc1ccc(C(=O)N/N=C2/NC(=O)/C(=C\c3ccc(C)cc3)S2)cc1
",2.90852,0.6378027347349999,2.479896017530189
"C#CCNCC(=O)N1CCN(CC(F)(F)F)CC1
",-0.0843,0.586201082888,2.585293604955808
"COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1ccc(-c2ccccc2)cc1
",2.5908,0.6683858738289999,2.5724008680753268
"CC(C)[C@@H]1C(=O)NCCN1CC(=O)N[C@@H](c1ccccc1)c1nccs1
",1.8051,0.816660117891,3.2736749273915087
"CCNC(=O)c1cccc(NC(=O)N(Cc2cccnc2)C(C)C)c1
",3.2738,0.83317443763,2.0591593680447744
"C[C@@H]1C[C@H](Br)CC[NH+]1C
",0.4469,0.54364843189,6.084864918295042
"CC(C)(C)OC[C@H](O)CN1CCN(C(=O)c2cccc(Cl)c2)CC1
",2.2738,0.88272410165,2.54906314763665
"S=C(Nc1ccncc1)Nc1cccc(Cl)c1
",3.5439,0.7937012954780001,1.7985981360006829
"CC(C)NC(=O)CC[C@H]1NC(=O)N(Cc2ccco2)C1=O
",1.0048,0.7763058870659999,2.826274542810415
"Cc1cccc2[nH]cc([C@@H](O)C[NH3+])c12
",0.75162,0.654999499389,3.6045718222919696
"C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC
",5.42022,0.329043991812,2.826350979862532
"Cc1cc(=O)n(C)cc1NC(=O)CC1CN(C(=O)OC(C)(C)C)C1
",1.88922,0.920204524524,2.478558078715292
"Cc1ccc(N2CC(C)(C)[NH2+]C[C@H]2C(C)C)c(C)[nH+]1
",1.30414,0.867064119551,5.098244322136184
"O=C(Cn1c(=O)cnc2ccccc21)N1CCCO[C@@H](Cn2cccn2)C1
",0.9107,0.694895220208,2.963699139865461
"Cc1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1S(N)(=O)=O
",2.7103200000000003,0.8533226749789999,2.35708668768166
"CC[NH2+][C@@H](c1ccc(F)c(Br)c1)C1CCCC1
",3.4028,0.8600308915289999,3.730212921990684
"O=C(NCc1cccc(F)c1F)c1cc(C[NH+]2CCC[C@H](O)C2)on1
",0.4224,0.74439768695,4.203286949645471
"N#Cc1cc(NC2CC[NH+]([C@@H]3CCOC3)CC2)nc2ccccc12
",1.35458,0.904853061662,4.120308789318911
"O=C(NCc1ccccc1F)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1
",1.9994,0.818372094919,2.8746977422088875
"Cc1csc([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2Cl)n1
",3.90692,0.8254289438789999,2.768736815028745
"Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4[NH2+]3)oc12
",2.70322,0.8493688985850001,4.4586998655830135
"CC(C)c1ccc(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1
",1.4198,0.7831797244769999,2.1256710068503843
"Cc1noc(C)c1CN(C)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.43644,0.807522511379,4.280010318712075
"CCn1cc(N=C=S)cn1
",1.6373,0.481332673236,3.4319221139282607
"COc1ccccc1N1C(=O)C2=C3CC(C)(C)OC[C@H]3SC2=NC1=S
",3.3361,0.7298251031820001,3.792666175227868
"Cc1csc(CNC(=O)Nc2ncccc2C)n1
",2.47664,0.891891607326,2.2191258332317343
"C[C@H](Sc1nnc(C2CC2)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
",4.1038,0.489099747628,3.278357504285851
"CCCOc1ccccc1C(=O)N1CCCC[C@H]1CCN1CCOCC1
",3.1924,0.737814737875,2.579457864026743
"C[C@H]1CCCN(c2ccc3nccnc3n2)[C@@H]1C[NH3+]
",0.8716,0.880964182182,3.891195016493001
"CCc1ccccc1NC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC1
",3.54732,0.8975493184799999,1.8009124416466165
"O=C(Nc1ccccc1)c1nnc(C(=O)NC2CCCCCC2)s1
",3.2430000000000003,0.82075671868,2.0833435732207874
"COC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1
",3.3521,0.662623777028,1.845004746764921
"CCc1ccccc1NC(=O)Nc1ccc(F)cc1
",4.0321,0.826056100405,1.5295925332681082
"CC(C)c1ccc(CNc2ncc(Br)cn2)cc1
",3.9746,0.8961457535100001,1.9904525300643137
"COC(=O)[C@@]1([NH3+])CCC[C@@H](SCC2CCCC2)C1
",2.0061,0.800538608091,4.164254810354886
"COc1ccccc1NC1CCN(C(=O)C[C@@H](O)c2ccccc2)CC1
",3.2218,0.8231849835889999,2.4661620988445563
"C=CCS(=O)(=O)/N=C(\[O-])c1sc(C)c(Br)c1OC
",1.45032,0.460600703038,3.9639486502145016
"Cn1cc(CCC(=O)N2CCCCC[C@H]2c2ccncc2)cn1
",2.8916,0.8649720689589999,2.7330786647887155
"C[C@H]([NH2+][C@H]1C=CCCC1)c1ccc(N2CCOCC2)cc1Cl
",2.9097,0.856666640569,3.992090046413981
"Cc1cccc(Cn2ccnc2C[NH3+])n1
",0.37672,0.800767427851,3.0017388433119674
"CC(C)c1nnc(SCc2nc(-c3ccoc3)no2)n1C
",2.8738,0.6648886451870001,2.6748828512014007
"CN[C@@H]1[C@@H]([NH+]2CCC[C@H]3CCC[C@@H]32)CCC1(C)C
",1.6104,0.768809892203,5.5010447591023
"COCCN1C(=O)C([O-])=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccco1
",1.92344,0.7447180133210001,3.298005637306096
"CN(Cc1cnc(C2CC2)s1)C[C@H]1CCC[NH+](C)C1
",1.3769999999999998,0.8887247769299998,4.566832219290204
"O=S1(=O)C=C(Cl)[C@H](SC2Nc3ccccc3N2)C1
",2.418,0.8785154626200001,4.070447003698604
"Cc1ccc(-n2ncc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)cc1
",4.87352,0.33660355710900003,2.3060395427632354
"C[C@@H](c1ccccn1)N(C)C(=O)c1cn(Cc2ccc(F)cc2)nn1
",2.6937,0.713745781537,2.746927438190258
"CC(=O)c1cccc(NC(=O)[C@@H](C)N2CCN(C(=O)c3ccco3)CC2)c1
",2.2672,0.819445292548,2.452370733162237
"CCc1ccc([C@@H]2CC(=O)NC3=NC(C)=NC(=O)[C@@H]32)cc1
",1.8258,0.905181876061,3.6878240278797327
"COc1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(C)s2)CC1
",2.42852,0.8064791429129999,1.9995074520416252
"CN(CC1(c2ccc(Br)cc2)CC1)C(=O)NCc1ncn(C)n1
",2.4508,0.869208840615,2.9178416960507576
"CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1)OCO3
",1.4169,0.495825609149,3.348020372321197
"Cc1cc(C)cc(OCCN(C)C(=O)c2cc(C3CC3)on2)c1
",3.31984,0.805863979428,2.4194753498969104
"CCS[C@H]1CC[C@H]([NH+](C)CC(=O)Nc2cc(C)nn2C)C1
",0.8559200000000001,0.831866850838,4.7638298683716815
"Cc1nsc2c1[C@H](c1nc(C(C)C)cs1)CC(=O)N2
",3.50552,0.90073360323,3.8519285021071545
"Cc1sc2ncn(CCC(=O)N[C@H](C)C3CC3)c(=O)c2c1C
",2.37964,0.920609762791,2.8398302742599637
"Cc1cc(F)cc(N[C@H]2CCCSC2)c1
",3.44162,0.809780944508,2.8795510376660296
"CCN[C@@H]1C[C@@H](C)C[C@H](C)[C@@H]1[NH+]1CCC(C)(C)C1
",1.7139,0.788875679271,5.332393452425784
"N#Cc1ccc(OCCNC(=O)NCCc2cccc(O)c2)cc1
",2.18458,0.682233527355,2.0093425029866747
"CCC[NH2+][C@H]1CCN([C@@H](C)Cc2ccc(C)s2)[C@H](C)[C@@H]1C
",3.05982,0.845942565085,4.851026756409363
"CCc1ccc([C@@H](C)NC(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1
",4.6895,0.712263409518,2.719132906242761
"COCc1nc2cc(N[C@H](C)c3nc(C(C)C)no3)ccc2o1
",3.6537,0.722618086609,3.094401187088458
"Cc1ccc(N[C@H]2CCN(CC(F)(F)F)C2=O)c(Cl)c1
",3.22352,0.915297275235,2.8667547637466946
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)N1CCCC(C)(C)CC1
",3.7859,0.8017805513349999,2.309710244437854
"Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N(C)Cc3ccc(C)o3)n2)n1
",3.71116,0.6927537448469999,2.4961422060763088
"CCC[C@@H](C)C[C@H](C)[C@@H](C)[NH2+]C1CC1
",2.5631,0.645933606712,4.653086727530855
"Cc1cccc(C(=O)NNc2cccnc2Cl)c1C
",3.10874,0.659882396817,2.0777688274142108
"COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)cc5C)c(=O)n4ccn3n2)cc1
",3.07484,0.44600756344,2.493214040488136
"O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)c1c(O)cccc1O
",0.4274,0.666136794031,4.373526126967087
"CCOc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
",4.7481,0.8149396260349999,1.6743532345122958
"O=C(C[NH+]1CCCC1)NCc1ccc2c(c1)OCO2
",-0.2898,0.812047479575,3.4685648775904507
"Cc1ccc(C)c(NC(=O)CNc2ccc(C(=O)N3CCCC3)cc2)c1
",3.59004,0.84378108999,1.815884998819172
"C#CCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(OC)ccc21
",3.2883,0.5181728882419999,2.376847824553229
"N#C/C(=C/c1ccco1)C(=O)OC/C=C/c1ccccc1
",3.4431800000000004,0.4674937089590001,2.40984942118879
"N#Cc1ccccc1/C([O-])=N/S(=O)(=O)N1CCc2ccccc2C1
",0.96828,0.622937788822,2.9065556546687503
"Cc1cccn2c(=O)c(C(=O)NO[C@@H]3CCCCO3)cnc12
",1.19092,0.871980597365,3.037208845688534
"CCN(C(=O)CS(=O)(=O)[C@@H](C)[C@H](C)O)c1ccccc1C
",1.5320200000000002,0.8722015489700001,3.3207466164775754
"O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1COCCO1
",0.7571,0.8539309015629999,3.154405152889989
"CNC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)CC1
",1.2115,0.7356113600309999,3.8541218888953903
"Cc1ccccc1NC(=O)/C(C#N)=C/c1cc2ccccc2[nH]c1=O
",3.3822,0.559260254369,2.195473554703188
"CC[C@@H]1SC(=S)N(CCC(=O)Nc2cccc(OC)c2)C1=O
",2.6627,0.8052121066769999,2.6767825441212487
"CO[C@@]1(C)C[C@H](NC(=O)c2ccc(C(=O)N(C)C)cc2)C1(C)C
",2.3218,0.927960847498,3.2702736162048422
"O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccc(OC(=O)c3ccccc3)cc2)c1
",0.8851,0.483966006227,2.5185410657052234
"CC1(C)Oc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2O1
",2.3256,0.853364324495,2.52843475816756
"O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc(OCc2cscn2)c1
",3.2236,0.720109574045,3.5291878195534263
"CC[NH+](CC)CCNC(=O)[C@H]1CC[C@H](C[NH3+])O1
",-2.1832,0.506263219505,5.2534259623525585
"Cc1ccc(C[NH+]2CCC[C@@H]2C(=O)Nc2ccccc2Oc2cccnc2)s1
",3.42982,0.659590533589,3.9723863176140912
"NC(=O)[C@H](c1ccccc1)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
",3.6454,0.516431382577,2.6233543386835443
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccoc1)C2
",3.2242,0.8579667815979999,4.225834997442472
"CN(Cc1ccccc1N1CCCC1)S(=O)(=O)/C=C/c1ccccc1
",3.7193,0.769578025256,2.236133928484336
"CCOc1cc2c(cc1C[NH+]1CC[C@@H](C[NH3+])C1)CCC2
",0.2207,0.813175137671,4.791577055242003
"C/[NH+]=C(/NCc1c(C)nn(CCOC)c1C)N1C[C@@H](C)C[C@@H](C)C1
",0.28024,0.613205300571,3.979065030804655
"C[C@@H]1C[C@@H](NCc2nncn2C2CC2)C[NH+]1C
",-0.6219,0.7631379881839999,4.875556377525428
"CCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)c(C)n(-c2ccccc2)c1C
",4.72504,0.5459562117100001,2.1880706907519945
"COc1cccc(NC(=S)N2CCN(c3ccccc3OC)CC2)c1
",3.2228,0.833973153537,1.8808608515612557
"C[NH+](CCS(C)(=O)=O)[C@@H]1CC(C)(C)CC[C@@H]1O
",-0.5147,0.747224571867,4.916983912490463
"[NH3+]CCc1cc(Br)ccc1O[C@@H]1CCOC2(CCC2)C1
",2.714,0.911044711763,4.119343799578333
"CC[C@@H](C)NC(=O)c1nc(-c2ccc(N3CCCCC3)cc2)no1
",3.2552,0.897148320377,2.5804736675515176
"O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cccc2ccccc12
",3.8071,0.415052725901,2.0247011493826896
"CC(C)[C@H](C)[S@](=O)[C@@H](C)C(=O)Nc1ccccc1F
",2.9459,0.895479665575,3.3733043161324643
"COC(=O)c1ccc(OC[C@@H](O)CN2C[C@@H](C)O[C@H](C)C2)cc1
",1.3221,0.805473413888,2.9852278859663968
"CCc1nn(C)cc1C(=O)N[C@H]1c2ccccc2C[C@@H]1C
",2.6458,0.937726717662,3.3021006902004637
"COC(=O)C[C@@H](NC(=O)c1ccc(C=O)cc1)C1CC1
",1.5706,0.637272814627,2.6021187264506564
"CC[NH2+][C@@H]([C@@H]1CCCc2cccnc21)[C@@H](C)OCC
",1.8784,0.856235963824,4.414847393055543
"O=C(NCCCC1CCCC1)NC1CCN(C(=O)C2CCCCC2)CC1
",3.8273,0.682802343214,2.19248191861346
"CC[C@H](C)S[C@H]1CC[C@@](CO)([NH2+]C(C)C)C1
",1.7735,0.754820025546,5.208672327383829
"Cc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)c3ccco3)nc12
",5.09312,0.472269530308,2.4253870279251992
"O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",0.8537,0.411316612665,2.38350025195537
"C[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
",1.518,0.8024286191240001,2.1980547560282595
"CCNC(=S)NC1=c2cc(Cl)ccc2=[NH+][C@@H]1C(=O)OCC
",-1.4223,0.495204720795,4.091254383659221
"CCOC(=O)C[C@H]1COCCN1C(=O)c1csc2nc(-c3ccc(F)cc3)cn12
",2.9961,0.590873885859,3.078684952588868
"C=C[C@](C)(O)C[C@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]21C
",4.3071,0.730099948189,4.394935002082248
"Cc1ccc2nc(C)cc(C(=O)N(C)C[C@@H]3N=NC4=C3CCC4)c2c1
",4.19604,0.811260395194,3.3742596158717326
"Cc1cccnc1C(=O)N1CCO[C@](C)(C(N)=O)C1
",0.10642,0.841947223695,3.1744091150355924
"CC[C@H]1C(=O)NCCN1CC(=O)NCC(=O)Nc1c(C)cc(C)cc1C
",0.8769600000000001,0.7131408586399999,2.7975256264718595
"C[C@@H]1CN(S(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)C[C@@H](C)O1
",1.3198,0.815816271903,3.3418052875628232
"C=C1c2ccccc2C(=O)N1[C@](C)(C(=O)[O-])C(F)(F)F
",1.1840000000000002,0.8292506069519999,3.634941055659908
"CCn1nc(C)c2nc(CCCl)n(CCc3cccs3)c21
",3.64662,0.632274375876,2.862396697355246
"COC(=O)c1sc(CN2CCOCC2)nc1C
",1.0703200000000002,0.7673629308609999,2.1858233126097857
"CC1(c2nc(C3CCCCC3)n[nH]2)CCCC1
",3.6841,0.823024880703,2.897641966455941
"CN(Cc1nc(C(F)(F)F)cs1)C(=O)C1C(C)(C)C1(C)C
",3.8025,0.82265649832,2.8485910805192525
"CC(/C=C1\SC(=O)N=C1N)=C\c1ccccc1
",3.1978,0.855829393663,2.7094675433790183
"C[C@H]1OCC[C@@H]1C(=O)OCc1nc(Cc2ccc(F)cc2)no1
",2.2677,0.7884647896539999,3.234406265522737
"CS(=O)(=O)Nc1ccc(Oc2ncccn2)cc1
",1.6404,0.916116356616,2.011105018752096
"C=C(C)COCC[NH2+][C@@H]1CCC[C@H]1c1ccc(F)cc1
",2.6179,0.600129696233,4.081691783707732
"CC[C@H](C)N(C)C(=O)NCCCn1ccc2ccccc21
",3.4713,0.7939192135240001,2.6599164436331435
"CC[C@H]1CCC[C@@H](Oc2ncncc2N)C1
",2.4064,0.851195486429,3.316198975194286
"Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1[N+](=O)[O-]
",2.17642,0.603405891114,2.024999260638994
"COCCC(=O)N[C@H](C)c1cnc(-c2ccncc2)nc1C
",2.06072,0.8872670502689999,2.7410532271135613
"Cc1nc(C)c(C(=O)NC2(c3cccc(F)c3)CC2)o1
",2.84964,0.929161425015,2.6143197114753534
"C[C@H]1C[C@H]([NH2+]C2CCC(C(F)(F)F)CC2)CS1
",2.5649,0.812292222695,4.915653458260907
"CCC[C@@H]1CC[C@H](O)[C@H](Cc2nonc2C)C1
",2.49782,0.8741849753409999,3.7144294544485046
"O=C(NCc1nc(-c2ccccc2)cs1)C1=CCCCO1
",3.1206,0.931249503303,2.412674885940856
"O=C(CSc1ccccc1)N1CCC[C@@H](C(=O)N2CCCC2)C1
",2.6397,0.793326689492,2.4074295258679332
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)Cc2coc3ccc4ccccc4c23)cc1
",5.3303,0.419958195823,2.764109460447033
"CC[C@@](C)([C@@H](N)c1cc(C)cc(F)c1)[NH+](C)C
",1.44712,0.82652013867,4.303699857606242
"CCC[NH+]1CCC(NC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)CC1
",1.6153,0.8777271647820001,4.1783864350192506
"COc1ccc([C@H]2N(C(C)=O)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
",2.94532,0.800254085771,2.607662878911226
"CSCC(=O)NNC(=O)Nc1nc(C(F)(F)F)cs1
",1.6776,0.747362706903,2.6229095770086808
"COc1ccccc1[C@@H]1CCCN1C(=O)Nc1cccc2cnccc12
",4.6124,0.719178685593,2.5272141393303857
"O=C(NCc1ccccn1)C(=O)N/N=C/c1ccc(Cl)cc1
",1.5015,0.5141093292660001,2.0365189615823613
"CCC(=O)NCC(=O)NC[C@H](C)c1c(Cl)cccc1Cl
",2.7393,0.843069715664,2.6024342509261817
"COc1cc(C[NH+]2CCNC(=O)C2(C)C)ccc1OC(=O)C1CC1
",0.3039,0.614800858021,3.875705105678608
"Cc1coc2c(C)c3oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(C)c3cc12
",1.01386,0.528562966857,3.4875243839771914
"NS(=O)(=O)c1ccc(N2CCN(Cc3ccsc3)CC2)c([N+](=O)[O-])c1
",1.6259,0.626905010139,2.2677912361766435
"O=C1NC(=S)NC(=O)C1=CNc1ccc2c(c1)OCO2
",0.242,0.420864591254,2.562783001869171
"COc1cccc([C@@H](CO)NC(=O)c2cc(C)no2)c1
",1.45502,0.8718340014229999,2.5972674926844235
"Nc1cccc(SCCOc2ccccc2F)c1
",3.579,0.496043745636,1.9265743017315595
"CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1Cl
",3.4557,0.831009922005,1.881654622695443
"CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(N2CCCC2)[nH+]c1
",2.0548,0.838082890934,3.881306563121752
"Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(-c2ccccc2)c1C
",4.01452,0.6076306161280001,2.544956322541412
"Cc1ccc(-c2noc(CS(=O)(=O)CC(=O)Nc3ccc(C)c(C)c3)n2)cc1
",3.21536,0.672312132571,2.224332396733669
"Cc1cc(CS(=O)(=O)CC(=O)N[C@H](C)c2ccccc2)no1
",1.77522,0.881684913568,2.6743401733772365
"Nc1nc2nc(Br)ccc2s1
",2.036,0.7075775229440001,2.9529333387786187
"CC1=C(C(=O)CSc2nc(C3CC3)n[nH]2)C[C@H](C)N1c1ccccc1
",3.9161,0.77037171516,3.4081456397070515
"CCc1nn2c3ccccc3n(C)c2c1C(=O)N/N=C/c1cccnc1
",2.5473,0.454774724005,2.7147605663867385
"Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NCc1ccc(C#N)cc1
",3.5077,0.839020044013,2.145736982782978
"O=C([O-])CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O
",-0.6095,0.739169435653,3.404084854680562
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1Cc1c(F)cccc1Cl
",0.0223,0.866475814601,4.9078626981289055
"COc1ccc2ccccc2c1[C@@H]1Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2[C@@H]2C=CC[C@H]21
",5.1322,0.450201364995,3.750535878747797
"[NH3+]Cc1cccc(OCCCn2cccnc2=O)c1
",0.4543,0.7826533565870001,2.723242509958084
"COc1ccc(-c2nnc([S-])n2CC(=O)N(C)Cc2cccc(OC)c2)cc1
",2.5267,0.569977362494,2.561542306103755
"COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc2[nH]cnc2c1
",2.2161,0.6989899880859999,2.562498619122003
"Brc1cccc(-c2nn3c(COc4ccccc4)nnc3s2)c1
",4.1943,0.506177846128,2.1999420354172727
"Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)/C=C/c2cccnc2)C1
",3.02372,0.358556660639,3.223764813315296
"C=C(C)COCC[NH2+][C@H](C)c1cc(F)cc(F)c1
",2.1819,0.588868690124,3.992367162531368
"Cc1c[nH+]c(NCCN2C[C@H](C)O[C@@H](C)C2)nc1N
",0.30742,0.8387639977399999,4.368419737432439
"COc1ccc(CN2CCN(C(=O)N[C@@H](C)CCCO)CC2)cc1F
",1.8225,0.7902364854289999,2.5521932081949044
"CC(=O)Nc1ccc(F)c(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)c1
",3.4144,0.770609906849,2.1694403980867047
"C[C@H](c1ccccc1)N(C)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1
",4.0776,0.766465735382,2.6553075888654045
"c1ccc(-c2nccnc2-c2ccccc2)cc1
",3.8106,0.6504969224029999,1.5720066577169831
"O=C(c1cccnc1)[C@@H]1CCC[NH+](Cc2ccc3c(c2)CN(C(=O)CCc2cnccn2)CCO3)C1
",1.9032,0.5165479934130001,4.159016582616506
"CC(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1
",3.3801,0.884621837041,2.2475276312798713
"CC(C)n1ncc2c(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc(-c3ccccc3)nc21
",4.1879,0.414395982481,2.5352373969432382
"O=C(Nc1ccccc1Cl)OCn1c(=O)sc2ccccc21
",3.9226,0.762872889017,2.199134346197747
"CN[C@H](c1cncnc1)C(C)(C)[NH+]1CCCCCC1
",0.9746,0.8628618065350001,4.411305860597722
"COc1ccc(/C=C\C(=O)N2CCC(CC(N)=O)CC2)cc1F
",1.9615,0.8476748631000001,2.220110205666142
"COc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cn1
",2.82492,0.863327848066,2.0205493384613984
"C[N+](C)(C)CC(=O)N1CCN(c2ccc3ccccc3n2)CC1
",1.5896,0.81477785843,2.3602174061099284
"C[C@@H]1C[C@H]1c1ccc(/C=C2\N=C(c3cccs3)OC2=O)o1
",3.809,0.619863264946,3.4221776654286256
"CC(C)CCNC(=O)[C@H](C)[S@@](=O)Cc1ccccc1F
",2.6252,0.838380454921,3.0798016352596878
"COC(=O)c1ccc(C)cc1C
",2.09004,0.596391092414,1.4884790614078387
"Cc1noc(CCC(=O)NCCNC(=O)c2ccco2)n1
",0.44982,0.731814222096,2.2393313127398624
"COc1ccc2[nH]cc(C(=O)N3CCC[C@H](Cn4cc[nH+]c4)C3)c(=O)c2c1
",1.7047,0.76810463668,3.64323554163312
"COC(=O)c1cc(OCc2ccc(OC)cc2)c2cc(Cl)ccc2n1
",4.2624,0.6124183765519999,1.9508627204669968
"COc1cc(C(=O)Nc2cccc(NC(C)=O)c2)cc(OC)c1Br
",3.677,0.7907711492630001,1.8938614753186889
"COc1ccc(Cl)cc1C(=O)CSc1nnnn1C
",1.8471,0.623683286583,2.1143592483140665
"Cc1cc(CN(C)C(=O)C2CCN(C(=O)COc3ccccc3)CC2)no1
",2.25902,0.780207854469,2.2011607270727875
"CC[C@@H](C)Nc1ccc(C(=O)OC)nn1
",1.4736,0.768167559453,2.714597165333032
"Cc1c(Cl)ccc2c(=O)c(C(=O)NCc3ccccc3)c[nH]c12
",3.41992,0.758559266302,2.033071133920579
"Fc1cccc(CN2CC[NH+](Cc3ccon3)CC2)c1F
",0.8535,0.921910453306,3.7046168865103533
"COc1ccccc1CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
",3.6046,0.568127593667,2.288391508282224
"O=C(c1cc(F)ccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1
",3.921,0.5249968738149999,3.2261379029394543
"CCOC(=O)[C@@]1(NC)CC[C@H]([NH+](CC)CC)C1
",-0.0151,0.663418006429,4.783226780683166
"CC1(C)C([NH3+])C(C)(C)C1NS(=O)(=O)c1cccc(Cl)c1
",1.6634,0.8968839521549999,3.138038280598537
"CC[C@H](C)[C@H]1CNc2c(C)[nH+]n(CC)c2N1
",1.88262,0.826593635642,5.119711821044088
"Cc1ncc2c(c1CNC(=O)c1ccccc1-c1ncc[nH]1)CC[NH2+]C2
",1.32962,0.672035346316,3.379202971245037
"COc1ccc(N(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)C(=O)c2ccc(Cl)c(Cl)c2)cc1
",4.6594,0.425725464821,4.644494346669983
"COC(=O)N1C=C[C@H]2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N
",1.59392,0.62981923963,5.347150404154897
"O=C(c1ccccc1F)N(CC(F)(F)F)C1CCOCC1
",3.0092,0.7950114729019999,2.31721736048522
"COc1cccc(-n2c(C)cn3c4c(=O)n(Cc5cccc(C)c5)c(=O)n(C)c4nc23)c1
",2.8123400000000003,0.437458078241,2.5150063577805533
"CCOC(=O)c1cnn(Cc2ccc(F)c(Br)c2)c1
",3.0097,0.8025199096629999,2.109027172842369
"CC(=O)Cc1nsc(NC(=O)CCN2C(=O)[C@@H](C)SC2=S)n1
",1.247,0.7741039927,3.385417197336885
"C=CCN1C(=O)[C@H](Cc2ccc(C)cc2)S/C1=N/N=C/c1ccco1
",3.65062,0.440430173287,3.1720927686344615
"O=C(NC[C@H](O)C1CCOCC1)Nc1cc(F)ccc1N1CCCCC1
",2.725,0.746453162997,2.7916980988445594
"C[C@H](NC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1)c1nnc2ccccn12
",3.3363,0.7121640486759999,3.5454552111681226
"COc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
",3.53522,0.34737861057,2.0619884218784623
"CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]
",-1.7481,0.656987484911,3.3583757071579745
"Cc1ccc(COc2ccc(CBr)nc2)cc1
",3.86392,0.7726460522030001,1.9983755300352184
"COc1ccc(CNC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)cc1
",3.01042,0.785658534871,1.9691794918696333
"Nc1ccc(Oc2nccn(-c3ccccc3)c2=O)cc1
",2.607,0.745939434506,2.038037063055121
"CC1CCN(C(=O)c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC4CC4)C3)c[nH]2)CC1
",1.5661,0.7585473793699999,2.9132209838935754
"CC(C)c1[nH+]ccn1CCC(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1
",1.7374,0.8760395810160001,3.5835452063376056
"Cc1ccc(C[C@H](C)NC(=O)C(=O)Nc2ccc(C(N)=O)cc2F)s1
",1.98042,0.711852483052,2.746593673611839
"CC(C)[NH2+]Cc1ccc(C[NH3+])o1
",-0.5067,0.653096413628,4.7545835194497945
"CC[C@H]1CN(c2[nH+]ccn(CC(C)C)c2=O)C[C@H](C)O1
",1.3221,0.844920460908,4.509678651576705
"O=C1c2ccccc2C(=O)N1Cc1cc(-c2cccs2)on1
",3.1993,0.686523284077,2.2006517225713704
"Clc1ccc2nsnc2c1N1CCC[NH+]2CCCC[C@@H]2C1
",1.9922,0.875673341476,4.6556338440886735
"C[C@@H](Nc1ncncc1N)c1ccccc1F
",2.371,0.852921405419,2.680181191221454
"COc1ccc(C)c2sc(NC(=O)c3ccc4ncsc4c3)nc12
",4.47532,0.563026958195,2.3044160815819925
"CCCCc1nnc(NC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1
",4.0209,0.807124400872,2.8815371145490065
"C=CCNC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2
",3.9341,0.768908193183,2.240220033576426
"CC[C@H]1CC(C)(C)CCN1C(=O)c1cc(=O)[nH]c([O-])n1
",0.8843,0.8827652703810001,3.7995547637466935
"CCn1c(SCC(=O)[O-])nnc1-c1ccc(C)cc1
",1.11542,0.775117407033,2.4127778259628343
"O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
",3.4057,0.7862113641390001,2.117055807991866
"CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",2.6196,0.7135925929510001,2.1104875446626625
"CCCCS(=O)(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
",3.526,0.8869794489489999,2.5779556309619998
"COC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
",3.67012,0.713845683526,2.0980929223332137
"[NH3+][C@H](c1ccc2c(c1)OCCCO2)c1ccc(F)cn1
",1.7133,0.914521065838,3.3412689989367905
"C[C@@H]1CCCC[C@@H]1OCC(=O)NS(=O)(=O)N(C)Cc1ccccc1
",2.0747,0.81680101624,3.069794495369941
"COc1ccc(N[C@H]2CCCS[C@H]2C)cc1OCCO
",2.7623,0.8406549499539999,3.2249962371490266
"CC(C)[C@@](C)(O)CNC(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C
",3.1553,0.7862004914990001,3.8117325153088286
"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3[nH]2)cc1
",2.67212,0.774284312371,1.8970866455938664
"Cc1ccc(C[C@]2(O)CC(C)(C)OC2(C)C)cc1C
",3.5545400000000003,0.861723489388,3.3125612452131072
"Cn1cnnc1S(=O)(=O)[C@H](C(=O)N1CCCC1)c1ccccc1
",0.9525,0.8431279384870001,3.063526394189049
"Cn1c(N)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c(=O)n(C)c1=O
",-1.0347,0.409586387444,2.7617911178334467
"CC(=O)Nc1sc(-c2ccccc2)cc1C(=O)[O-]
",1.737,0.920376510197,2.443830502914992
"COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCC(C)CC3)c(C#N)c21
",1.4376799999999998,0.801981829136,3.0293982548545597
"CCCC[C@@H](COC)NC(=O)c1cnc2ccc(C)cn12
",2.57772,0.850024385625,2.9058921933071997
"C[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)c1nc(C(C)(C)C)cs1
",2.4426,0.909766551238,3.4097272326916874
"Cc1ccc(CN(C(=O)NCc2cccs2)C(C)C)s1
",4.23822,0.8447729990889999,2.3835946415452853
"Cc1nc2ccc(N(C)C(=O)c3c(O)cc(Cl)cc3Cl)cc2[nH]1
",4.16032,0.7009087871940001,2.577282630116692
"O=C([O-])[C@@H]1CCC[NH+](Cc2nccn2C(F)F)C1
",-1.177,0.780338810721,5.201615009449908
"COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4)c32)ccc1O
",2.0291,0.7275502437899999,3.238571375075692
"CO[C@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.5659,0.830802278937,3.7005830514978033
"C[C@]1(C(=O)NCc2ccccc2)Cn2c(cc3ccccc32)C(=O)N1Cc1ccco1
",3.9654,0.5198841753600001,2.9099544668294466
"Cc1cccc(-c2[nH]ncc2CN2CCO[C@H](c3nc(C)cs3)C2)c1
",3.72354,0.753672868265,3.0657113144721877
"CCCCS[C@H](C)C(=O)Nc1cccc(N2CCOC2=O)c1C
",3.81192,0.745685847414,2.836898372739346
"Cc1ccc(F)cc1NCC(=O)N[C@@H](C)c1ccccc1
",3.42342,0.8657979545450001,2.1557216587570043
"CC1(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1)c1nc(C#N)c(C#N)nc12
",3.66706,0.836467558749,4.3443811287540095
"FC(F)(F)c1cccc(N2CC[NH+](Cc3nnc(-c4cccc(Br)c4)o3)CC2)c1
",3.423,0.62488170272,3.3190693700847103
"COc1ccc([C@H](O)[C@H](C)NC(=O)N[C@H](C)c2ccc(Cl)s2)cc1
",3.8924,0.7002343016249999,3.1733543304441203
"CC[C@@H](Cc1ccccc1)NC(=O)c1cn(C)nc1C(C)(C)C
",3.4687,0.898619278143,2.7140846021349514
"COCCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1
",4.00874,0.501524354644,2.8874767407137405
"COCCn1nc(C)c(NC(=O)COC)c1C
",0.73124,0.810735925639,2.156470595218483
"CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
",1.78772,0.677528491392,2.447812869511175
"CC[NH+](CC)Cc1cnc2c(C(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)cnn2c1
",-0.9544,0.746562629563,6.014361932888979
"CCO[C@@H]1C[C@H]([NH2+]Cc2cn(C)nc2C(C)(C)C)C12CCC2
",2.1287,0.908837367539,4.970665088487187
"COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1
",4.6223,0.430569836894,2.6171119597172807
"COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1
",4.9673,0.519436823357,3.365850386347926
"Cn1cc(C(=O)Nc2cc(-c3nncn3C)ccn2)c(C(C)(C)C)n1
",2.1604,0.792148021601,2.7319442127652707
"Cc1c(C(=O)Nc2ccc(-n3ccnc3C)nc2)oc2ccc(Br)cc12
",4.6451400000000005,0.509411679423,2.417556516490688
"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@H]1Cc3ccccc31)CC2
",4.5793,0.609673279187,3.1302245709132865
"O=C(Cl)c1ccc([N+](=O)[O-])cc1
",1.9738,0.404293603326,1.832270407561685
"COc1ccc(F)c([N-]S(=O)(=O)[C@@H]2CC[NH2+]C2)c1
",0.505,0.886234871452,4.8530944969112735
"Cc1ccc(NC(=O)CCC2CC2)cc1S(C)(=O)=O
",2.52722,0.9002887559620001,1.9278760928457856
"O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
",-1.8806,0.6658352150169999,3.1883483383986864
"CC[C@H]1CC[NH2+][C@@H]([C@@H]2CCOC3(CCCCC3)C2)C1
",2.8679,0.810691458528,5.174513376062813
"O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3cccc(Cl)c3n2)SC1=S
",0.738,0.491000283895,3.806516409787815
"CC1CCN(c2nc3c(=O)[nH]cnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1
",-1.0326,0.569513830801,4.017524311062743
"CCCN(CC#N)Cc1ccc(O)cc1
",2.12778,0.750063970492,2.157947404518204
"C[C@H](NC(=O)N(C)CC(=O)N1CCOCC1)c1cccc2ccccc12
",2.401,0.916336658824,2.586921541672
"O=C1CCCCN1CN1CCN(c2cc(N3CCOCC3)ncn2)CC1
",0.4052,0.7868803952429999,2.495477241711413
"CC(C)N1CCO[C@@H](c2noc(C3CC([O-])C3)n2)C1
",0.4576,0.807293487709,3.797202232150696
"COC(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)s1
",1.0024,0.8637689028159999,2.433985158893707
"O=C(NCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1)Nc1ccccc1O
",3.4155,0.39511433886,4.107720641378716
"COc1c(C)cnc(C[NH+]2CCC(N(C)[C@@H](C)C(N)=O)CC2)c1C
",0.05994,0.79233223402,4.31506131869636
"CCOC(=O)[C@]1(N)CCC[C@H]1CCN1C[C@H](C)OC[C@@H]1C
",1.5464,0.787376750793,4.092563095931909
"O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
",2.67269,0.682938882015,2.4064261187714795
"COC(=O)c1ccccc1CN1CCO[C@H](c2ccccc2F)C1
",3.1858,0.795970384651,2.5245091190565354
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
",0.7975,0.785468233548,3.023879205241709
"CC(=O)c1ccc(Oc2cc(-n3cccn3)nc(-c3ccccc3)n2)cc1
",4.3242,0.477308566756,2.207520898546884
"COc1cc(N)ccc1S(=O)(=O)N[C@H]1CCCC[C@H]1C
",2.1344,0.837459359465,2.8763938963319493
"Cc1c(NC(=O)N2C[C@H]3CCCC[C@H]3C2)c(=O)n(-c2ccccc2)n1C
",3.13832,0.888491663394,3.041742494959077
"Cc1csc(N2CCC([NH2+]Cc3cccc(OCC(F)F)n3)CC2)n1
",2.22282,0.815325741432,3.5965050823304887
"C[C@@H](NC(=O)N[C@H]1CCC[C@H](C2CC2)C1)c1ccc(-c2cncnc2)cc1
",4.4726,0.786610037182,3.2420705652152
"CCS(=O)(=O)C[C@@H](C)N(C)C(=O)Cc1ccc2c(c1)CCCC2
",2.3895,0.8011342598019999,2.92565603070638
"C[C@H](CCCO)NC(=O)c1nc(C(C)(C)C)n[nH]1
",0.993,0.7409312293860001,3.223221381526658
"COc1ccc(C[NH2+]CC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1
",1.38,0.806683339182,2.7785817856271926
"COc1cccc([C@@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1
",4.5847,0.447086861951,2.9760706661581064
"N#CC1(N2CCCCCC2)CNC1
",0.7279800000000001,0.655695249613,2.9679445317136093
"Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc[nH]2)n1
",3.5836,0.671832210944,2.7179910494944495
"[NH3+][C@H](CCC(=O)[O-])Cc1c[nH]c2ccccc12
",-0.149,0.7750219598970001,3.7494331142983772
"CCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)[nH]n2)sc2c1CCCC2
",3.7246,0.499464219515,2.5387234942737726
"COc1cc(OC)c([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4)c32)cc1OC
",2.3407,0.6563265640879999,3.2396693739912528
"CCN1C(=O)[C@@](C)(C(=O)N[C@@H]2CCCc3ccccc32)Sc2ccccc21
",4.0977,0.785340542976,3.1724007460952155
"CSc1nc2sc3c(c2c2nnc(SCc4ccccc4)n12)CCN(C)C3
",4.3411,0.35098074412299995,2.6252050270765803
"Cc1c(C(=O)Nc2ccc(COc3ccccc3)cc2)cnn1C(C)C
",4.60372,0.6759610948070001,1.96790079923497
"NC(=O)[C@@H]1CCCN(C(=O)COC(=O)c2cc(F)cc(Cl)c2O)C1
",1.0654,0.7926042363429999,2.709925697394585
"CN(CCOCC1CC1)C(=O)[C@H]1CCCC[NH2+]1
",-0.0127,0.684052609542,4.11165426814453
"C[C@@H](NC(=O)CCC(=O)c1cccs1)c1cccc(C(F)(F)F)c1
",4.6072,0.735496618083,2.543612797986301
"Cc1ccccc1C[C@@H](C)[NH2+]CC/N=C(\O)c1ncccc1O
",1.59482,0.415914747251,3.790817991822188
"COc1cccc(C(=O)NC[C@H](c2ccsc2)N2CC[NH+](C)CC2)c1
",1.0581,0.8207419763439999,3.5879504609421544
"CCCCN(C)c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
",3.8656,0.7723102261910001,2.505183673482568
"Cc1cccc(OC[C@@H](C)NC(=O)[C@H]2CN(C)CCO2)c1
",1.20912,0.896851966531,3.0202657488706057
"Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)s1
",5.37072,0.518875812048,2.8103782488508413
"CC(C)n1nccc1C(=O)Nc1nnc(-c2cc(Cl)sc2Cl)o1
",4.1346,0.715679746144,2.8361255902815263
"O=C(NCCO)c1sc2ccccc2c1Cl
",2.2768,0.885831171584,1.9531330907329456
"O=C(COc1ccccc1)NC1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
",4.1132,0.638149330311,2.0856191296660214
"CC(=O)N1CCN(c2nc(C3CC3)ns2)CC1
",1.084,0.800683007608,2.4433790818405563
"CC[C@H](C)CN(CC)C(=O)[C@H]1CCC[C@H]([NH3+])[C@@H]1C
",1.9277,0.806184435394,4.324507547380248
"CC(C)CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3Cc2ccccc2)n(C)c1=O
",2.5991,0.664306873149,3.020585086457677
"Cc1ccc(N2CCC[C@@H](NC(=O)COCC3CC3)C2)cc1
",2.5066200000000003,0.8765791877979999,2.498353900633589
"Cc1[nH]c2ccc(C(=O)N(C)C(=O)c3ccc(N)cc3)cc2c1C
",3.2793400000000004,0.551904477747,2.3020754613326773
"COC(=O)c1cc(F)c(C)c(NC(=O)c2cc(C)cc(F)c2)c1
",3.62054,0.856629772451,2.043533569499889
"O=C([O-])c1ccccc1N[C@H]1SC(=O)N(Cc2ccccc2)C1=O
",1.6837,0.8971396026170001,3.0421449246831336
"CCCOc1ccccc1NC(=O)N[C@@H]1CCCc2c1cnn2C
",3.408,0.865849121075,2.7125479150431566
"N=C(/N=C(\[O-])CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1nc2ccccc2s1
",1.57697,0.4768476742890001,3.787466680161151
"CC(C)(C)c1nc([C@H]2NC(=O)[C@@H]3COCCN32)cs1
",1.2698,0.851843057307,3.9582339609447765
"COC(=O)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccsc12
",2.8417,0.480820044545,2.814508455597005
"C[NH+](CC(=O)Nc1ccccc1Cl)Cc1ncc(-c2ccccc2)o1
",2.6484,0.71098073668,3.3095023840190785
"CC(C)(F)C(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1
",2.90608,0.817537657736,3.0211733511830383
"O=C(NCc1ccccn1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
",3.6132,0.509902956332,2.062815236970355
"O=S(=O)(N1CCOCC1)N1CCC[C@H]1[C@@H]1CCCC[C@@H]1O
",0.5789,0.8419687858949999,3.450131300732425
"CC(C)[C@@H]1C[NH+](C)CCN1C(=O)NCCc1nc(C(F)(F)F)cs1
",1.2689,0.8541655070540001,4.428391701057481
"CCCN(CCC)C(=O)C[NH+]1CCC[C@@H](c2nnc3n2CCCCC3)C1
",1.4154,0.806292901828,4.301346919075502
"Cc1oc(-c2ccco2)nc1CC(=O)N[C@@H]1C[C@H]1C
",2.31012,0.916899999035,3.149242378941873
"Nc1n[nH]c(N)c1/N=N\c1ccc(Cl)cc1Cl
",3.2963,0.716658974313,3.0151097896965293
"O=C(Nc1nc(-c2nc3ccccc3s2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",4.3507,0.431993742532,2.7904810340510817
"CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C
",4.1752400000000005,0.36088824706,3.181316732900477
"C[C@H](Cc1ccsc1)[NH+](C)CCC(=O)Nc1ccccc1C#N
",2.09428,0.8209716619640001,3.8941578416389286
"CCC(=O)Nc1ccc(OC(C)C)c(Cl)c1
",3.4757,0.8574676852040001,1.718592124722214
"O=C(Nc1cccc(Cl)c1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1
",4.7437,0.585000213597,2.5762448450624174
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1nccc[n+]1[O-]
",1.6453,0.399143807683,2.578791000320475
"COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1N
",3.25672,0.815783225869,1.8105505955221908
"NC(=O)[C@H]1CC(C(=O)N2CCN(CCc3ccccc3)CC2)=NN1c1ccccc1
",1.4935,0.797224603214,2.67412458376365
"COc1ccccc1CNC(=O)C[S@](=O)Cc1ccc(Cl)s1
",2.9752,0.820250157435,2.8667763040366374
"CSCCC[NH+]1CCN(C)[C@]2(CCC(=O)N(CC3CC3)CC2)C1
",0.7311,0.73513247367,5.101975942144087
"COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)C2CC[NH+](C)CC2)cc1F
",3.10432,0.653369909824,3.2504337735324675
"COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
",2.8723,0.455501499512,1.9670124942766518
"COC(=O)c1ccc(OCC(=O)NCC2CCCCC2)c(Br)c1
",3.3110000000000004,0.751284121232,1.9717731457548984
"C[C@H]1CN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@@H](C)S1
",2.0195,0.6819527370340001,3.2285953172504875
"C[C@@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)NC(=O)CO2
",1.6645,0.700788149761,2.9101235378652324
"CCCCC[NH2+][C@@H](C)c1ccc(N)c(F)c1
",2.2225,0.567045349966,3.7765085392746833
"C[C@@H]1CN(C(=O)c2ccc(Br)o2)CC[C@@H]1[NH3+]
",1.1346,0.8526934683349999,3.867940842023108
"CC(C)[C@H](Sc1nccn1Cc1ccccn1)C(=O)N1CCN(c2ncccn2)CC1
",2.5819,0.524418009818,3.1280098514448325
"Brc1cccc(-c2c[nH]c(C[NH+]3CCCC[C@H]3c3ncon3)n2)c1
",2.5323,0.718399990116,4.772407629051479
"Oc1ccc(-n2nnnc2SC[C@@H]2CC2(Cl)Cl)cc1
",2.6538,0.6911222706899999,3.0427357590012063
"CCCN1CCO[C@@H](C(=O)Cc2cc(Cl)ccc2Cl)C1
",3.2158,0.822470030866,2.8337919432338747
"CC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
",2.3098,0.800110776545,1.8378915470748132
"O=C(Nc1cncc2ccccc12)[C@@H]1C[C@H]1c1ccc(F)cc1
",4.1161,0.760812754614,2.7711434850196586
"Cc1ccc(NC(=O)c2ccccc2SCC(=O)NC(C)C)c(Br)c1
",4.626519999999998,0.639659206288,1.9972391960428624
"C[C@@H](O)C[C@@H]1CCC[NH+]1Cc1ccc([S@](C)=O)cc1
",0.7422,0.850578768356,5.062226569266988
"CCCc1cc(NC(=O)Cc2csc(Cc3ccccc3)n2)n(C)n1
",3.6011,0.687363254833,2.3550531592535653
"O=C(C[NH+](C1CCCC1)C1CC1)Nc1ccnn1C1CCCC1
",1.9266,0.847093899082,4.034705989702607
"CONC(=O)N[C@@H](C)c1oc2ccccc2c1C
",2.66282,0.817555528419,2.866838804603581
"CN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N(C)C1=O
",4.0062,0.535440150233,2.266834717489836
"CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc3ccccc23)[nH]c1=O
",4.96042,0.375156471136,2.6410091425641102
"CC[NH+]1CCN(CCCl)CC1
",-0.5544,0.591944380253,4.626625150193012
"NC(=O)[C@H]1CC(C(=O)Nc2ccnc3ccnn23)=NN1c1ccccc1
",0.7879999999999999,0.7336242485150001,3.06896456038302
"COc1ccc(C)cc1CCNC(=O)NNc1ccc(F)cc1
",3.01152,0.710160138901,1.9851826132105208
"Cc1cc(OCC[NH+]2CCNC(=O)CC2)ccc1C(C)C
",0.90202,0.85922504934,3.99860249317682
"CCOC(=O)c1csc(NC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)n1
",3.6881,0.619632026316,3.224681292155245
"COCCN1C(=O)C([O-])=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(C)o1
",2.23186,0.7322515431899999,3.3378045005328474
"CCCCSCc1cc(C(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)oc1C
",3.70582,0.688586383921,3.7180314163392585
"CC1(CNC(=O)c2ccccn2)Cc2ccccc2C1
",2.6165,0.924764871254,2.3273953709882544
"Cc1ccc(C(=O)Nc2ccc(N)cc2Cl)cc1
",3.48292,0.794552329624,1.5624092721457608
"C[C@]1(Cc2cc(Br)ccc2F)CCCCC[NH2+]1
",3.0268,0.855082960469,3.9179119604522232
"CC(C)SSC(=O)N1CCC[C@@H]1C(=O)[O-]
",1.1105,0.709328595563,4.113830035877123
"CC(C)N(Cc1nccn1C)C(=O)c1cn(C2CCCCC2)nn1
",2.5676,0.842857165763,2.6661823515013303
"CCN(C[C@H]1CCOC1)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
",0.9523,0.7876216273309999,3.215184636766331
"Cc1cc(=O)c(C(=O)Nc2ccc(Oc3ncccn3)cc2)nn1-c1cccc(C(F)(F)F)c1
",4.39432,0.447511649346,2.464845034730708
"Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccsc2)c1
",2.20494,0.853454368789,2.1138271927920123
"C[C@H]([NH2+]C[C@@H]1CCc2nncn2C1)c1ccc(OC(F)(F)F)cc1
",2.0637,0.90975275172,4.212143002832628
"CCOc1cccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)nc12
",4.0423,0.498627024227,2.8407900880405705
"C[C@H](c1ccccc1Cl)N(C)S(=O)(=O)CC1CCC1
",3.4627,0.816998949023,2.765688666027586
"CC1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)CC1
",3.0189,0.787719950072,2.732754878909564
"Cc1ccc(-n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2-n2cccc2)cc1
",4.59732,0.487806523192,2.2039451413014444
"CC[C@@]1(C)Cc2c(sc3c2-c2ncnn2-c2nnc(SCC(=O)N4CCCC4)n2-3)CO1
",2.8458,0.432172197632,3.658331389906372
"COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1
",3.8417,0.613158722118,2.5532230765082278
"COC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Cl)o1
",4.5487,0.580497491869,2.2180199159483216
"CCOc1ccc(C(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)cc1
",3.91422,0.437022953421,2.246770270824032
"Cn1cc(C[NH+](C)CCc2ccccn2)cn1
",0.0725,0.8119277395119999,3.909824911786602
"CC(C)COc1cncc(N[C@@H]2CC(=O)N(C3CC3)C2)n1
",1.6866,0.870177401565,3.1525109677530923
"COCc1c(Cl)cccc1NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.6735,0.77708778792,3.9727568221075504
"Cc1ccc(Oc2ccc(NC(=O)N(C)Cc3ncnn3C)cc2)nn1
",2.36972,0.756603870317,2.4985565164906878
"COc1cccc(C[NH+]2CCC[C@@H]2COc2ccccc2)c1O
",2.0271,0.861411094677,3.893332922447902
"C[C@@H](CC1CCCCC1)C(=O)Nc1nccs1
",3.6881,0.863290114037,2.72033574381172
"CC(C)n1cc[nH+]c1C1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1
",2.1742,0.796461137913,3.561722390022797
"CCS(=O)(=O)C[C@H](C)[NH2+][C@H](C)c1cccc(N2CCOC2=O)c1
",1.0908,0.815632638501,4.0554439278604
"CC(C)[NH+]1C[C@H](C)[C@@H](NCc2cnn(C)c2)C1
",-0.1787,0.786501041141,4.783894654939504
"Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O
",3.37542,0.38561240711,2.5855774061099286
"CN(C)c1ccc(NC(=O)N(CCO)C2CC2)c[nH+]1
",0.5553,0.832638622318,3.544326162459429
"O=C(c1ccc(F)cc1)N1CCc2ccccc2[C@H]1[C@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1
",3.642,0.421729842107,3.1851357873923933
"C[C@H](O)C[C@H](C)CNC(=O)NCc1cc(=O)[nH]c2ccccc12
",1.7343,0.658405248559,3.0535872314318286
"CSC(C)(C)CNC(=O)c1ccc2ncccc2c1
",3.1062,0.919333069384,2.346744734525968
"CCOc1ccccc1NC(=O)CCc1ccccc1
",3.6566,0.845678402386,1.4492078378317572
"Cc1c(NC(=O)C2CC2)cccc1-c1nc2cccnc2s1
",4.0152199999999985,0.7665444436319999,2.1697475330109324
"Cc1cc(CN2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)on1
",0.9091,0.8463642547750001,2.9753427635431318
"Cc1ccc(NC(=O)[C@H](CC(C)C)NC(N)=O)cc1C(F)(F)F
",3.03532,0.766021421194,2.5789997669701155
"C[C@H]1CCC[C@@H](OCC(=O)N2CCc3c2cccc3[N+](=O)[O-])C1
",3.0792,0.623852632047,3.244370622704017
"O=c1oc2ccc(Br)cc2cc1CCS
",3.0278,0.6713260367939999,2.602072679243477
"CN(CCCc1ccccc1)C(=O)c1ccc(F)cc1
",3.5305,0.79536453882,1.5948809775776702
"Cc1cccc(NCc2nnc3n2CCCCC3)c1
",2.92502,0.909773526437,2.133068723744298
"CC(=O)N[C@@H](C(=O)N(CC(=O)[O-])CC(F)(F)F)C(C)C
",-0.7121,0.7319981122720001,3.4235259432338734
"CCCCC(=O)N1CSC[C@H]1C(=O)NCc1nc2ccccc2[nH]1
",2.2708,0.8427103704790001,2.8689713264143943
"Cc1cccc(NC(=O)C[NH+]2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)c1C
",2.90524,0.61587701552,3.176427990551404
"Cc1ccc([C@H](CC2CCCC2)C(=O)[O-])cc1
",2.40882,0.7981365464740001,2.818270614298376
"COc1ccc(C=O)cc1CSc1ccccc1
",3.8,0.584184024428,1.8760491538025652
"Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)cc1
",3.88526,0.7280113526980001,2.044085349889018
"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(C(=O)c1cc3ccccc3[nH]1)CC2
",0.3709,0.8613103137710001,3.861437738783936
"FC(F)(F)c1cccc(C[NH2+]C[C@H]2CCCO2)c1
",1.9478,0.88436294203,3.6084442887664783
"COc1ccc(F)c(-n2nnc3cc(C(=O)[O-])ccc32)c1
",0.9317,0.7258841692679999,2.5925755630658074
"COc1cc(SC)ccc1C(=O)OCC(=O)Nc1nc2ccccc2s1
",3.8223,0.495086721317,2.103555684889855
"CC(C)N(CC(F)F)C1CCSCC1
",2.8575,0.715385335754,3.11143848042898
"Fc1ccc(C[NH2+][C@H]2CCCC[C@H]2C(F)(F)F)cc1
",3.0102,0.80866700384,3.9621814210318593
"O=C(C[C@@H]1CCCO1)N(Cc1ccccn1)C1CC1
",2.1417,0.8172075797660001,2.707169636821499
"COc1ccc(CC(=O)Oc2ccc(I)cc2)cc1
",3.4479,0.461317073986,1.7550386871142614
"CCN(CCO)C(=O)c1cn(C2C[NH2+]C2)nn1
",-2.1494,0.651818146745,3.6223726374870377
"Cc1c(NC(=O)c2csc3c2CCCC3)cccc1C(N)=O
",3.28652,0.896669071196,2.1613245978815474
"C[C@@H]1CSC(=O)N1CCC(=O)OCC1=NC(=O)[C@H]2SC=CC2=N1
",1.4858,0.702670839525,4.6216581966685135
"CCOc1ccccc1N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1
",2.7773,0.679483349844,2.2290648099118187
"Cc1cccc(C[NH+](CCn2c(=O)oc3cccnc32)C2CC2)c1
",1.54542,0.755268952607,3.8699559417990095
"CC[C@H]([NH2+][C@@H](C)c1nc2ccccc2n1C)C(=O)N1CCOCC1
",0.8351,0.8968000753569999,3.799686441746655
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CCC1=O
",1.25712,0.7675305584190001,2.1304330387610992
"C[C@@H](C(N)=S)S(=O)(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",2.3294,0.777109176055,5.608575522571481
"Cn1cc(C(=O)N[C@@H](CO)CC(C)(C)C)c(-c2ccc(F)cc2F)n1
",2.8922,0.863340660415,2.996365099288884
"C/[NH+]=C(/NCCc1ncc(C)s1)N(C)Cc1ccc2c(c1)OCCO2
",0.5532199999999999,0.613462107259,3.2495954669458733
"CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1Nc1ccc(C)cc1C
",4.50528,0.825651718371,2.477175218077093
"CCCS(=O)(=O)N(CC)Cc1cccc(C)n1
",1.95172,0.785789786379,2.3428699263221606
"O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CC(=O)n1nnc2ccccc21
",1.1246,0.607530702531,4.738280820633703
"N#Cc1ccc(O)c(NC(=O)c2cnc(Cc3ccccc3)s2)c1
",3.56348,0.696567755,2.2572348106789817
"N#C[C@H]1CNCCN1C(=O)c1cccc(O)c1
",0.32978,0.746545347779,2.9545052296829915
"C1CO[C@H](CSc2nnc(N3CCOCC3)s2)C1
",1.6458,0.791392602173,2.9161364456292223
"CCN1C(=O)Cc2cc(NC(=O)Cn3c(=O)oc4ccccc43)ccc21
",2.1422,0.783208982181,2.283959842894013
"CC[C@H]1CN(C(=O)c2cc(COc3cccc(C(C)=O)c3)[nH]n2)CC[NH2+]1
",0.9891,0.7650847121590001,3.7399207100711687
"O=C(N1CCC(c2c[nH]c3ccccc23)CC1)C12CC3CC(CC(C3)C1)C2
",5.0903,0.761666468946,3.558541160149433
"COc1cc(OC)c(Nc2ccc(F)cc2N)cc1Cl
",3.8221,0.816123141508,2.0124878233634647
"C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1
",0.8209,0.728122663025,5.90018276486872
"FC(F)(F)CCN[C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1
",1.813,0.802767951622,4.676157314436967
"CCOP(=S)(N1CC1)N1CC1
",0.8786,0.492156378568,3.4412539171990866
"Cc1cccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3ccccc3F)c2=O)c1
",2.21502,0.4920801574880001,2.336175087951311
"C[C@H](c1ccccc1)N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
",3.1759,0.7206472773810001,2.6465086518591097
"N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(N)cc1
",3.95158,0.8170500813959999,2.061397473713116
"O=C(NNC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1cccs1
",2.7755,0.673810920083,2.4383093784214385
"Cn1cc(C(=O)NCCNC(=O)c2ccccn2)c2ccccc21
",1.7331,0.7079124746,2.024715747133829
"CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc1
",3.5635,0.600086182232,2.028033214204152
"CC(C)n1cc(C(=O)[O-])c2ccccc2c1=O
",0.9459,0.7824127157009999,2.585939157091392
"Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3cccc(F)c3)cc21
",5.073,0.461133187875,2.3595789777931357
"Cc1[nH]nc2c1N[C@@H](c1cn(Cc3ccccc3)nc1-c1cccs1)NC2=O
",3.54552,0.48551944533,3.342428814456317
"Fc1ccc(C2=NN=C[C@H]2CN(Cc2cccnc2)Cc2cccnc2)cc1
",3.7228,0.616212583028,3.2313495405125128
"c1ccc(-n2cc(CNc3ccccc3-n3cccn3)cn2)cc1
",3.6701,0.594608005807,2.141880880913094
"CC(C)[C@H](SC(=S)N1CCCC1)C(=O)N1CCc2ccccc2C1
",3.7098,0.743558091393,3.0239331599772505
"Cn1cnc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)n1
",2.5332,0.775960030572,2.7028777794934484
"COc1cc(N)ccc1NC(=O)C1CCCCC1
",2.7962,0.80331169427,1.7708932540462143
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1n[nH]c(N)n1
",-2.0126,0.650084912667,4.290505376000892
"CCS[C@@H](C)c1noc(CN(C)Cc2ccc(Cl)o2)n1
",3.7621,0.7522935849619999,3.4488652948822254
"O[C@@H](C[C@@H]1CCC[NH+](Cc2ccccc2)C1)C(F)(F)F
",1.7948,0.873531217129,4.569305453713671
"Cc1nc2cc(NC(=O)C(=O)N3C[C@H]4CC=CC[C@@H]4C3)ccc2o1
",2.49932,0.644776456682,3.4338281198894838
"Cn1c(=O)n(C)c2cc(C[NH2+]C(C)(C)CC(C)(C)C)ccc21
",2.1552,0.927151714409,3.350974816072698
"N#Cc1ccc(-c2csc3ccccc23)cc1
",4.43998,0.585034574622,1.8884151972251717
"C[NH+](C)Cc1[nH+][nH]c(N)c1-c1ccc(Cl)cc1
",0.3759,0.742715817122,4.310122882986219
"CC(C)(CNC(=O)CCc1ccco1)c1ccncc1
",2.7012,0.8753670512530001,2.2909489937720053
"CC(C)C(=O)N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
",4.3295,0.570621779113,2.8324347836746466
"O=C(NC[C@H]1CCCO1)C1=NC=C(C(=O)C2CCCCC2)C1
",2.1596,0.8488999198739999,3.291941091567653
"CCc1nn(C)cc1CNC(=O)c1cn(-c2ccccc2)nc1C
",2.40662,0.784166525941,2.393516966885945
"Cc1cccc(C(=O)N2CCC[C@H](C(=O)Cc3ccccc3)C2)n1
",3.05402,0.8590731959260001,2.487692396648507
"O=C(NC1CCCCCC1)c1ccc(=O)[nH]c1
",1.8275,0.7719611928650001,1.9723221548389864
"C[NH2+][C@]1(CO)CCC[C@@H]([NH+]2CCN(CC(F)(F)F)CC2)C1
",-1.3839,0.6334196270019999,5.6344558086647
"N#Cc1cc2cccc(N)c2cc1C#N
",2.16536,0.653460406194,2.370367184737983
"COCCN1CCC[C@](O)(C[NH+](C)Cc2ccc3c(c2)OCO3)C1=O
",-0.5701,0.7166827058600002,4.079556938811233
"CCc1ccc(NC(=O)NCCn2c(C)n[nH]c2=S)cc1
",2.63321,0.7409526514920001,2.227830321866328
"C[C@H](C[NH+](C)C1CCC([NH3+])CC1)C(=O)[O-]
",-2.5598,0.571337154721,6.1618544714926795
"Cc1ccc(F)cc1NC(=O)c1sccc1-c1ccccc1
",5.11492,0.686544434193,1.8211167637801624
"CC(C)CN1C(=O)N[C@](NC(=O)c2cccnc2)(C(F)(F)F)C1=O
",1.2778,0.814435466963,3.037700538370917
"Cc1ccc(C(=O)N[C@@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cn1
",2.19612,0.846144578275,3.0155618976333045
"CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1
",5.72588,0.373072893939,2.4070202369703555
"CCc1nsc(NC[C@H](C)Nc2ccccc2)n1
",3.013,0.830990007396,2.8459312188047647
"CSc1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1
",3.5128,0.727495073052,2.168118188588071
"Cc1ccc(-n2nc3c(c2NC(=O)COc2ccc(Cl)cc2)CS(=O)(=O)C3)cc1
",3.2800199999999995,0.657776259018,2.4401167038852023
"CCS[C@@H](C)C(=O)Nc1ccccc1F
",2.9058,0.849356863443,2.3124305612054528
"CCC[NH+]1CC[C@H](CNC(=O)NC[C@@H]2CCC[NH+](C(C)C)C2)C1
",-0.6963,0.513124846775,5.735574216847375
"CC(C)(CNC(=O)NC[C@H](O)C1CCOCC1)c1ccc(F)cc1Cl
",2.8434,0.7135950910050001,3.0752178522465026
"C=CCn1c(C)nnc1S[C@H](C(=O)Nc1cccc(Cl)c1)C(C)C
",4.18132,0.567852005336,2.8612981126716135
"CCCc1c(C[NH2+]C2CC2)cnn1-c1ccccn1
",1.4456,0.8596815702320001,3.4108953770909505
"CONC(=O)c1ccccc1Nc1ccccc1
",2.7214,0.806470702387,1.7335589171161736
"Cc1ncccc1NC(=O)NC[C@@H](C)C[C@@H](C)O
",1.91852,0.752565111472,3.048694463139076
"CCc1ccc(C(C)(C)NC(=O)CCn2cc[nH+]c2C(C)C)cc1
",3.4296,0.81431857287,3.297832104689319
"CCCNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
",2.9513,0.608253737169,2.3194987913428537
"COC[C@H](O)CNc1ccc(-c2nc(-c3ccccc3C)no2)cn1
",2.52622,0.6813202996359999,2.76259084555754
"C[C@H](Cl)C(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1
",1.9576,0.8062508648160001,3.4412896157399087
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
",2.1689,0.49013762152,2.2002219571685053
"C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccc(C)c1
",3.3302400000000003,0.486140189965,2.3667430029771737
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1cccc(C#Cc2ccccc2)c1
",3.46632,0.50684393752,2.3612263247847576
"COc1ccc([C@H](C)C(=O)NCC2(O)CCSCC2)cc1
",2.173,0.877875816917,2.9568319586266263
"Nc1ccc(-c2ccc([C@@H]3CCCN(C(=O)Cc4ccc(F)cc4)C3)nc2)cn1
",3.8136,0.7126376649189999,2.7866822781548692
"Fc1ccc2ncnc(Sc3nnnn3-c3ccccc3)c2c1
",2.8958,0.535354224371,2.2666133023855988
"CC(C)(C)Oc1cc(C(=O)N2CCC(c3nc[nH]n3)CC2)ccn1
",2.3968,0.93485258881,2.9785556546687517
"Clc1ccc(N2CCC([NH2+][C@@H]3CCN(c4ccccn4)C3)CC2)cc1
",2.5461,0.911364354378,3.4896686522103466
"Cc1cc2nc(NC(=N)NC=C3C(=O)NC(=S)NC3=O)nc(C)c2cc1C
",0.90613,0.173732962876,3.181954444166504
"CCOC(=O)CCC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",0.1447,0.567234792629,3.219461308919362
"C[C@H]1CN(CCOc2ccc(Cl)cc2Br)C[C@@H](C)O1
",3.5905,0.80915095093,2.8315071104367924
"CN(C)c1nccnc1N1CCC(Oc2ccc3ccccc3c2)(C(=O)[O-])CC1
",1.8637,0.660821637696,3.00773109390306
"O=C(NCCCOC1CCCCC1)c1cc(Cl)ccc1-n1cnnn1
",2.7849,0.760135816484,2.3510242604126805
"COc1ccc(C)cc1[C@](C)([NH3+])c1cc(F)cc(F)c1
",2.78722,0.915043843543,3.149416302208233
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)Nc2ccc(F)cc2)c1
",2.75432,0.7497354296340001,2.3365142905236134
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",0.0653,0.8059309231980001,4.685984977825903
"CC(=O)N1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2-n2cccc2)C1
",2.873,0.890111005468,2.7500236577148063
"O=C(Cc1c(F)cccc1F)Nc1ccc(Cl)cc1
",3.7994,0.8831834646060001,1.6616840668917163
"COc1ccc(Cn2c(N)c3ccccc3nc2=S)cc1
",3.40489,0.7376987946610001,2.1393690050475542
"CC[C@H](C)[C@H](NC(N)=O)C(=O)NCC(F)(F)F
",0.7479,0.688280309843,2.9987940436527545
"Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)cc1O
",2.04502,0.717902994572,2.654705105678607
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc([N+](=O)[O-])cc1
",4.0908,0.392285050489,2.118103924415985
"Cc1nn(C)c(Oc2cccnc2)c1C[NH2+]C[C@@]1(O)CCSC1
",0.8472200000000001,0.8311541665600001,4.18259459214494
"Cc1cc(C)n(CC(=O)Nc2cccc3ncccc23)c(=O)n1
",2.04704,0.806804280547,2.0811598913170286
"CN(Cc1ccsc1)C(=O)c1cccc(-n2cnnn2)c1
",1.996,0.742691314437,2.3219581223237213
"CC(C)/C(=N\NC(=O)COc1cccc2ccccc12)c1ccccc1
",4.3951,0.508702043698,2.085609797155969
"Cc1ccc(CNc2nnnn2-c2ccccc2)c(OC[C@@H]2CCOC2)c1
",2.99812,0.68662613197,2.8533046096804573
"CCS(=O)(=O)c1ccc(Cl)c(C(=O)N(Cc2cccs2)C2CC2)c1
",3.9999,0.730357781021,2.291487349444564
"CC(C)(CNC(=O)NC[C@H]1CCN(c2ccccc2)C1)C(N)=O
",1.3236,0.7473621020119999,2.6888267381239626
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)N[C@@H](C)c1cc2ccccc2o1
",4.32572,0.6926377475300001,2.566558263526611
"CCCC[C@H](CC)CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S
",4.4265,0.5658224689169999,3.0470705708322656
"CN(C)[C@@H]1CCC[NH+](Cc2ccc(C(=O)N3CCCC3)cc2)C1
",1.0315,0.911002265356,3.881919552236023
"C[C@@H](CC(=O)Nc1ccc(N2CCCCC2)cc1)NC(=O)c1ccccc1
",3.824,0.792581445335,2.2603473759526462
"CC[C@H]1CCC[C@@](O)([C@@]2(C#N)CCC[C@@H](CC)C2)C1
",4.42788,0.7832259843189999,4.3049438406748255
"Cc1cccc2c1N(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)CCC2
",2.7397400000000003,0.8373426203759999,2.6680607384390864
"CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-n3cccc3)c2=S)cc1
",3.79109,0.440410196944,2.4790454494969527
"Cc1ccccc1OCCCc1ccccc1
",4.00662,0.675134933203,1.3776111972251712
"C[C@H](c1cccc(S(N)(=O)=O)c1)[NH+](C)CCCC1CCCC1
",1.8801,0.8088500207699999,3.86906047910629
"COc1ccc(-c2nc3ccc(C)cc3[nH]2)c(C(=O)[O-])c1OC
",1.91902,0.799809228002,2.5799782345122964
"CCCCc1noc(CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)n1
",3.1256,0.662048939725,3.0352226391509878
"CN(CCn1cc([N+](=O)[O-])ccc1=O)[C@@H](C(N)=O)c1cccc(F)c1
",1.054,0.601835523567,2.953880777684237
"Cc1ccc(-c2ncco2)cc1NC(=O)Nc1cccc2c1C(=O)NC2
",3.53742,0.658563106653,2.5494762586944315
"CC(C)(C)S(=O)(=O)CCNC(=O)N1CCCCC[C@H]1c1ccccc1
",3.5266,0.8658080364899999,2.7247074843535266
"O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
",4.5085,0.328169938873,2.430093930013504
"CCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl
",4.8978,0.704999402371,3.2448171935782586
"O=C(Cc1ccsc1)Nc1cc(Cl)ccc1N1CCOCC1
",3.4193,0.910831164008,2.097601722571373
"O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc(C(=O)[O-])ccc1C(=O)[O-]
",0.315,0.507328366688,3.1188731907519944
"C[NH2+][C@H](C1CCCC1)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.3418,0.8501709781319999,4.4624197216767865
"Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
",2.97684,0.6691961206229999,2.5514699155175085
"COc1ccc2[nH]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1
",1.4455,0.904499316874,2.5610044500841376
"CSc1nc(C(C)C)nc(C)c1C(=O)N(C)Cc1sccc1C
",4.2724400000000005,0.5728038747290001,2.7383760012616736
"O=S(=O)(CC[NH2+][C@@H]1CCc2sc(Cl)cc21)N1CCOCC1
",0.6142,0.860961039426,4.132998229813066
"O=C(NCCCO)c1ccc(Sc2ccc(Cl)cc2)cc1
",3.6034,0.77901034095,1.844083620432169
"Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2ccccc2F)cc1)c1c(O)n[nH]c1C
",4.05914,0.370810338504,3.287623076508228
"O=C(OCc1cc(-c2ccco2)on1)c1ccccc1S(=O)(=O)C(F)F
",3.2879,0.5919993708869999,2.536131702319299
"Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H]3CCC[C@H](C)C3)cc2)c1C
",4.41274,0.747018649285,2.733964193209413
"C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccn1
",2.7818,0.8199822402120001,2.6527431072137784
"CC(C)(C(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Br)cc1
",2.739,0.764444037449,2.105924944557813
"O=[N+]([O-])c1ccc(C[NH+]2CCC[C@H]2C[C@@H](O)c2ccc(F)cc2)o1
",1.9979,0.628087559006,4.506964963928282
"C[NH+](CCN1CC[NH2+]CC1)[C@H]1CSCCC1(C)C
",-1.0882,0.715992744376,5.902033995875247
"C[C@H](c1ccccc1)N(C)S(=O)(=O)c1cccs1
",3.1298,0.851694375246,2.4559541892189656
"CCC(CC)N1C[C@@H]([C@H](C)CC)[NH2+]Cc2ccccc21
",3.1733,0.862208492343,4.161049895332948
"COc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)cc(OC)c1OC(C)=O
",3.0162400000000003,0.366213158606,2.570193217168219
"Cc1cscc1CN1C(=O)C(C)(C)NC(=O)[C@@H]1C(C)C
",2.31812,0.931144712614,3.4874943380089096
"COc1cc(Cl)c(C)cc1NC(=O)C[C@H](NC(N)=O)c1cccs1
",3.45672,0.71380033671,2.6854981126716155
"CN(Cc1nnc2n1CCC2)C(=O)Nc1nnc(C2CC2)s1
",1.6171,0.932731453058,2.7256552253186257
"NC(=O)[C@@]1([NH3+])CCC[C@H](n2cc(-c3ccccc3)cn2)C1
",1.1312,0.8964383714219999,3.762456126967087
"Cc1ccc2c(c1)C(=O)C[C@H]([C@H]1CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C1)O2
",2.23902,0.730313494907,3.294057308503877
"COc1ccc(C[NH+]2CCC[C@@H]2CO)c(OC(C)C)c1
",1.022,0.828916365988,4.294225170058223
"Cc1nc(NC(=O)[C@H](C)Sc2nnc3cc(C)c4ccccc4n23)sc1C
",4.38356,0.495441781254,2.8845802473322792
"CCN(C(=O)Cc1cc(C)[nH]n1)[C@@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",1.52752,0.84502706998,4.4200250919915245
"CCc1nn(C)cc1CNC(=O)c1ccc(-c2ccccc2)n1C
",2.918,0.7782935743449999,2.4504022610035925
"O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCCO2
",4.7842,0.514677060248,2.8485567322563305
"Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
",2.0109,0.5578431588620001,2.2661783094903694
"CCn1nccc1C(=O)NCc1ccncc1
",1.228,0.869208826697,2.100478198795031
"CC(C)c1ccc(C=NNC(=O)c2ccc(Cn3cccn3)o2)cc1
",3.4117,0.5424754816390001,2.3390858515612583
"COc1cccc2cc(C(=O)N3CCC(Oc4nc5ccccc5s4)CC3)oc12
",4.7347,0.466626968625,2.4126555097565188
"Cc1nc(C2CCCC2)sc1C(=O)NCCNC(=O)C1CC1
",2.36512,0.790875720343,2.286567525921248
"O=C(Cc1ccc(-n2cccc2)cc1)NCCOc1ccc(F)cc1
",3.3541,0.658920679506,1.9432360623094131
"CCc1ccccc1CNC(=O)NC[C@H](C)C[C@@H](C)O
",2.4552,0.716867898339,2.8743874627655157
"C[C@H](C/C(N)=N/O)[NH+](C)CCSc1ccccc1
",0.8184,0.229107300819,4.207386394065294
"O=C1C[C@H]([C@@H]2CCOC2)[C@H](c2cccc(F)c2)C(=O)N1
",1.6085,0.842845353963,3.568910601197766
"Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(-c2ccccc2)n1
",3.37332,0.6651377244300001,2.045091196603256
"CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccccc1
",2.2393,0.767841094667,2.5640426035085766
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccnc1-n1cccn1
",3.3138,0.655552110266,2.6245365162636176
"O=C(NNc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
",2.2921,0.798532472605,2.617031527083292
"CC(C)c1ccc(N2C[C@H](c3nc(-c4ccccn4)no3)CC2=O)cc1
",3.7755,0.696077580584,2.7369965603830195
"CC[C@@](C)(C#N)NC(=O)c1ccc(F)cc1F
",2.38688,0.878951005027,2.7257388835291447
"CCN(Cc1cccc(C)n1)C(=O)c1ccc(F)cc1N
",2.77362,0.874527938327,2.177640967912275
"CC[C@@H](CCO)NC(=O)N[C@H]1CCCc2ccc(F)cc21
",2.6633,0.778628600667,3.0653408466541787
"COc1ccc2[nH]cc(C(=O)N(C)Cc3ccccc3)c(=O)c2c1
",2.8089,0.798041306364,1.9634900438090208
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc(F)c1
",3.80944,0.76916603308,1.862262441999068
"CC[C@H](CNC(=O)N(CC)CCO)[NH+]1CCc2ccccc2C1
",0.43,0.6968326715090001,4.274230504360822
"COc1cc(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)ccc1[N+](=O)[O-]
",2.2228,0.668444725309,2.7686556373060953
"COc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",2.7346,0.868689799271,2.2357456580961155
"CN(c1ncnc2[nH]cnc12)C1CCC(=O)CC1
",1.3008,0.872553564479,3.023184360903157
"O=C(Cn1cc(NC(=O)Nc2ccccc2Cl)cn1)NCCO
",1.289,0.64382328571,2.0954150392460225
"O=C(NCc1ccccn1)c1cccc(OCc2cn3ccccc3n2)c1
",3.2383,0.56538837448,2.1681328849149453
"O=C(Cc1cccc(Cl)c1)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",1.6975,0.867599609359,3.0886328935902942
"CCCN(Cc1ccccc1O)C(=O)NCc1cc(=O)[nH]c2ccccc12
",3.3555,0.6143433826910001,2.260339548251606
"C[C@@H]1CN(C(=O)COc2cc(F)ccc2[N+](=O)[O-])CCO1
",1.36,0.625656729824,2.6690132696008657
"NC(=O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)cc1
",2.7719,0.933422347985,2.3053992233256673
"C#Cc1cccc(NC(C)C)c1
",2.4882,0.65296138258,2.182907994974272
"CC(C)CN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1
",0.8879,0.678435080281,3.9025338785522017
"COc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])c(C)s1
",3.89892,0.5828171361119999,2.3131360508894665
"C[C@@](O)(CNC(=O)C1=Cc2cc(Cl)ccc2OC1)c1cccs1
",3.2012,0.8774350062690001,3.208996216674258
"COc1ccc(/C=C2\SC(=O)N(CCOc3cccc(C)c3)C2=O)c(OC)c1
",4.12752,0.627725860132,2.1694279925691866
"COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(=S)N1c1ccc(F)cc1
",3.6304,0.361637692004,2.695068304156333
"C(=N/c1cccn2cc(-c3ccccc3)nc12)\c1cccs1
",4.8134,0.477341078551,2.534786294249693
"CCC1CCC(C(=O)[O-])([C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1
",1.9263,0.798864160155,3.9686090824326734
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N1CCC[C@H]2CCC[C@H]21
",4.00804,0.637750936481,3.1104494910472127
"CCN(CC1CC1)C(=O)c1csc(C#CCN)c1
",1.9304,0.847723487854,2.853499425991915
"Cc1ccoc1[C@H](C)NC[C@H](O)c1c(Cl)cccc1Cl
",4.27902,0.830272238187,3.3435480222060754
"NNc1nccc(Oc2ccccc2)n1
",1.5545,0.58859915277,2.078996755167553
"CC[NH+](CC)[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1
",1.1831,0.7523884779090001,3.6779795466318417
"CC(=O)NCCSC1=c2ccccc2=[NH+][C@@H]1C
",-1.2336,0.692214404073,4.0361263835291465
"C[NH+](CCNC(=O)NCc1ccco1)Cc1ccccc1
",0.7937,0.7169945964810001,3.446806716572209
"CC(=O)N1N=C(c2ccco2)C[C@H]1c1cc2cc(C)ccc2[nH]c1=O
",3.12712,0.7709590073929999,3.024347806554289
"Cc1nnc2ccc(C(=O)Oc3ccc4nccnc4c3)cn12
",2.20012,0.418121803956,2.4092582574744075
"O=C(NCc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
",2.9519,0.69613091928,2.5081652451878376
"C[C@]1(C(=O)NCCn2cc(C(=O)[O-])nn2)CCCO1
",-1.6731,0.724202736947,3.7152539012363284
"Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1cc(=O)c2ccccc2o1
",4.73062,0.490062345163,3.0286580508469942
"CC(C)c1csc([C@H](C#N)C(=O)c2ccc3ccccc3n2)n1
",4.30478,0.643983938702,3.0122061575026606
"O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(N2CCCCC2)cc1
",3.7041,0.733080976865,2.183274811631115
"COc1ccc(NC(=O)[C@H]2Cc3[nH+]c[nH]c3CN2)cc1F
",0.6295,0.789948583599,3.8755589990438364
"COC[C@@H](C)CC(=O)N1CCC[C@H]1CCCO
",1.4225,0.7430854321979999,3.1036456022870933
"O=C1CN(C(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c2ccccc2N1
",4.3846,0.512205532033,2.474816207804503
"CCCCN(CCO)C(=O)N[C@H](C)C(C)C
",1.8349,0.705582415289,2.712998799014944
"Cn1cc(/C=C2\Cc3cc4c(cc3C2=O)OCCO4)c(-c2ccncc2)n1
",3.0757,0.650145494637,2.7508772763462983
"CC[NH+]1CCC[C@@H]1CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
",1.3087,0.741916207314,3.8072225633689527
"CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
",1.2535,0.477079841598,2.844817197336884
"Cc1cc(-c2nc([C@H](C)CN(C)C(=O)OC(C)(C)C)no2)c(C)o1
",3.91684,0.8140717098260001,3.2856700095247615
"CCC(C)(C)c1ccc(OC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
",3.1044,0.60881015291,2.8482371973368856
"CCOc1ccc(NC(=O)NCC(=O)NC)cc1C
",1.26122,0.758337387152,1.8408871092049883
"CCCC[C@H]1NC(=O)N(Cc2cnc(Cl)s2)C1=O
",2.4071,0.846231823643,3.1145548046035803
"CCN1CCN(C(=O)[C@H](C)[NH+](C)Cc2nccn2C(F)F)CC1
",-0.1545,0.8139762850460001,4.1628351366516085
"Cc1ccc(C(=O)N(C)CCC(F)(F)F)c(NN)c1
",2.3050200000000003,0.655597081825,2.384259712755286
"Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccco2)ccc1=O
",3.10382,0.779249205778,2.1111348401891132
"CC(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
",2.2618,0.81496043775,2.54230362043217
"COc1cc(NC(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)ccc1NC(=O)c1cccnc1
",2.7761,0.519163442994,3.625903167317652
"O=C(NCCc1ccc(C(F)(F)F)cc1)n1ccnc1
",2.7023,0.936852639956,2.2204894217650644
"O=C1CCC/C(=N/Nc2ccc(Cl)cc2)C1
",3.2510000000000003,0.788310642167,2.349629746251342
"O=C([O-])C1=CCc2ccccc21
",0.376,0.606878145934,2.904370973172544
"COc1cccc(C(=O)Cn2ccnc2C#N)c1
",1.64628,0.769468048046,2.359590991602776
"O=C([O-])C[C@H](C(=O)OC[C@@H]1CCCO1)[NH+]1CCOCC1
",-2.8677,0.5527916899549999,4.928437532695585
"Cc1cc(S(=O)(=O)[N-]c2ccccc2OC(F)F)sc1C(=O)[O-]
",2.41552,0.78696421015,3.7767147109390935
"CC(C)N(Cc1ccccc1)C(=O)COc1ccc2c(c1)OCO2
",3.2313,0.8043400684890001,1.9969391585050682
"CCC(CC)(CC)[NH2+]Cc1cncn1C1CC1
",2.2502,0.775699936672,3.9516253379780366
"Cc1c(C)n(Cc2ccco2)c2ncn3nc(-c4cccs4)nc3c12
",4.06564,0.474480239336,2.6991734701070964
"O=C(Nc1cccc(F)c1F)N1CCC(c2c[nH]c3ccccc23)CC1
",4.8576,0.6482173413719999,2.181995643309815
"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cccc(OCc3ccccc3)c2)CC1
",4.27894,0.551852272641,1.989438078294288
"CC(C)[NH+]1CCCC[C@H]1CCn1cnc2ccccc2c1=O
",1.6324,0.940015436651,4.036963775809586
"Cc1ccc(-c2nc(CC(=O)Nc3ccc4c(c3)OCO4)cs2)c(C)c1
",4.3368400000000005,0.715059755792,2.1554147202328906
"CCc1nc(CN(C)CCS(=O)(=O)c2ccc(Cl)cc2)cs1
",3.2646,0.7492616886750001,2.3257478212472873
"O=C1C[NH+](CC(=O)Nc2ccc(N3CCCC3)cc2)CCN1
",-0.76,0.716041091906,3.6630288319522695
"CCc1nsc(NCCS(=O)(=O)CC)n1
",0.9471,0.8242116135619999,2.7793522557645165
"O=C([C@@H]1CCCN1C(=O)Cc1ccccc1[N+](=O)[O-])N1CCSCC1
",1.7037,0.605282323947,2.8195709918197287
"CCc1nc(CS(=O)(=O)[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cs1
",3.0253,0.787398447098,3.1289003490464005
"C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)NCC3CCC3)cc2)CC1
",-0.5592,0.630109570239,3.0674883100161594
"COCCn1cnc2sc3c(c2c1=O)CCC3
",1.5931,0.83804060818,2.2924565347447943
"CCOC(=O)C1(NC(=O)[C@H]2CCCN(c3cnccn3)C2)CCCC1
",1.6851,0.823459810067,2.986942768634462
"Cc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccc(Cl)cc4)CC3)OCC(=O)N2C)cc1
",2.89552,0.749240824912,3.1182040958341943
"C[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)N(C)C
",1.0506,0.8603834410250001,2.6462250373753005
"O=C(CCC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1
",5.1885,0.49833217262,2.8685351248808364
"Cc1ccc2oc(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc2c1
",3.35442,0.6711441393970001,2.5307929884146816
"CCCCCC[C@H](C)NC(=O)Nn1cnc2ccccc21
",3.6483,0.7438322520980001,2.736302075966911
"Cc1nn(C(C)C)c(C)c1C[NH+]1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
",3.01844,0.847159099251,4.211903149844732
"CCOc1cccc(CN2CCO[C@H](c3ccsc3)C2)c1O
",3.4259,0.897829333638,2.8516636877215
"CC[NH+]1CCN(CCS(=O)(=O)c2ccccc2)CC1
",-0.3193,0.833827709693,3.3824207383963127
"COc1ccccc1[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)c1noc(C)n1
",4.04932,0.653825238621,3.4333715711167656
"CCOc1ccccc1OC/C([O-])=N/c1nc(-c2ccc(C)cc2)n[nH]1
",2.64812,0.519551435236,2.752763643309816
"C[C@H](Sc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)[O-]
",1.4614,0.455508533699,3.550662165298549
"O=C(c1cnc2ccc(Cl)cc2c1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1
",4.4862,0.546986753807,2.2339035706769494
"Cc1cc(NC(=O)[C@@H](C(C)C)N2CCCC2=O)c2ncccc2c1
",3.12872,0.926755451752,2.83686055918033
"Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)s3)CC2=O)cc1C
",4.14436,0.442240402341,2.9035336119324064
"Cc1nnc(N2CCC[C@@H]2C(=O)NCc2ccco2)c(C#N)c1C
",1.84332,0.92756045962,3.0519431147283815
"COc1ccccc1CNC(=O)Cc1cccc(Cl)c1
",3.2075,0.903904112282,1.5955149856748374
"CC[C@H](C#N)NC(=O)c1c[nH]c2cccc(Br)c12
",2.96238,0.906337700554,3.071354804603581
"COc1ccccc1COC1CCN(C(=O)[C@@H](C)n2cccn2)CC1
",2.6605,0.806031187987,2.760483153249849
"Cc1ccc(S[C@H]2CC[C@]([NH2+]C3CC3)(C(N)=O)C2)cc1
",1.58952,0.8729786871070001,4.343757312915365
"C[NH+]1CCN([C@@H]2CCN(C(=O)CC3=CCCCC3)C[C@H]2O)CC1
",-0.331,0.724697426321,4.401754517270987
"CC[NH+]1CCC[C@H]1CN(C)[C@@H](C)C(=O)N1CC[NH2+]CC1
",-2.2205,0.637266649485,5.818957926241144
"CC[C@H](C#N)N1CCN(C(=O)N2CCC(C)CC2)CC1
",1.75808,0.778862392235,2.9267713388382703
"CC[C@@H](C)c1ccccc1OCC(=O)Nc1c[nH]c(=O)[nH]c1=O
",1.5942,0.758971679367,2.7127524592778087
"Cc1cccnc1C[C@@H](O)[C@@H]1COCCO1
",0.70882,0.833813021357,3.3353277377360917
"CC(C)(C)c1cc(CN2CCC[C@@]3(C2)C(=O)Nc2ccccc23)n[nH]1
",3.1931,0.8708516588840001,3.7029834885245685
"CC[C@@H](C)[C@H](C(=O)Nc1nnc(C2CC2)s1)c1ccccc1
",4.1839,0.8354638170890001,2.953164201190658
"Cc1csc(N(C)C(=O)c2cc(Cl)ccc2Cl)n1
",4.03492,0.808324329311,2.209410088472291
"Cc1oc(C(=O)NN)cc1CSc1cc2ccccc2[nH]1
",2.96512,0.29638489080200003,2.7224328512014004
"CC(C)[C@@H]1CN(C(=O)C2C[C@@H](C)O[C@H](C)C2)CCS1
",2.79,0.7763923230650001,4.016121061694596
"CCOc1ccc(NC(=O)CN2CCN(Cc3cncs3)CC2)cc1
",2.2981,0.8224157074449999,2.1097313204759054
"c1ncn(CCN2CC[NH2+]CC2)n1
",-1.8429,0.6342729248,3.9433012884703658
"O=C([C@@H](c1ccccc1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CCOCC1
",2.1678,0.821804646293,4.16189312303309
"O=C(Nc1nnc(N2CCN(c3cccc(Cl)c3)CC2)s1)C(F)(F)F
",3.0189,0.8617184091850001,2.3498356317810387
"O[C@@H](CN[C@H]1CC[NH+](Cc2ccccc2)C1)Cc1ccccc1
",1.037,0.7243321878389999,3.978722385400786
"COc1cccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1
",2.8077,0.6263821717570001,2.294394457141374
"CC(C)c1nn(C)c(Cl)c1[C@H](O)Cc1cccc(Br)c1
",4.2355,0.852999510334,3.0346855329774627
"Cc1[nH+]c([C@H]2CCCCN2C(=O)Cn2ccnc2C(C)C)nc2c1CCCN2CC1CC1
",3.44042,0.6797035079279999,3.957881043239218
"COC(=O)[C@H](NC(C)=O)P(=O)(OC)OC
",0.1075,0.554808318398,3.3840495500471617
"CC(C)[C@@H](C)S(=O)(=O)Cc1ccccc1
",2.6459,0.787857405544,2.5945573435694294
"Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)s2)o1
",4.80914,0.638289978984,3.2579910127360407
"COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccn1
",3.6162,0.810161089135,3.108935435812965
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
",2.98884,0.731604894428,2.1727146452543793
"Cc1ccc(CNC(=O)C(=O)Nc2ccccc2OC[C@@H]2CCCCO2)c(C)c1
",3.50624,0.7163060284720001,2.6053850452672744
"COc1ccc(C)cc1N1C[C@@H](C(=O)NCC2CC2)CC1=O
",1.88272,0.908956907001,2.4790708165046027
"CCO[C@@H](C)c1noc(CNC(=O)N2C[C@H]3CC=CC[C@@H]3C2)n1
",2.2747,0.8435347119159999,3.8761829777496137
"Cc1ocnc1CNC(=O)N[C@H](C[C@@H]1CCOC1)c1ccccc1
",2.95012,0.8461751639569999,3.4086892665688917
"Cc1ccc(F)c(C(=O)NNC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
",3.06772,0.566613974812,3.1701481126147497
"C=CCOc1ccc(Cl)cc1C[NH+]1CCC2(CC1)CNC(=O)C2
",1.5898,0.809654098301,4.325205780956129
"CCOc1ccc2c(c1)[C@@H]([NH2+][C@H](C)CS(C)(=O)=O)CCO2
",0.9054,0.859860790211,3.9956178776302167
"CO[C@@H](CNC(=O)c1occc1-c1ccccc1)c1ccc(F)cc1
",4.2032,0.7030631684049999,2.6202658455575385
"CCN(C[C@H]1CCCN1C(=O)CCl)C(=O)OCc1ccccc1
",2.8749,0.743523905002,2.698724974070707
"CC[C@@H](NC(=O)Nc1ccc2c(c1)CCC(=O)N2)c1ccc(OC)cc1
",3.8527,0.739471199313,2.5665602111106693
"CCC(CC)C(=O)N1CCC(NC(=O)NCCC2CCCCC2)CC1
",3.6832,0.71470658435,2.3061140747465245
"O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
",3.9061,0.23303259628400005,2.459919951107024
"CN(C)c1cccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c1
",2.3357,0.8559766466169999,2.0110905367368077
"Cc1c(C(=O)OC(C)C)sc2ncnc(N3CCCCC3)c12
",3.55522,0.79037965481,2.324923605325715
"Brc1cc2c(c3ccccc13)CCOC[C@@H]2Br
",4.6110000000000015,0.5990464557490001,3.0893526982858184
"CN(C)C(=O)CNc1ncncc1N
",-0.4411,0.708679126654,2.5264603427771584
"CNC(=O)CC1CCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1
",1.70028,0.898247043462,2.692438974794566
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](Cc2ccccc2)CC1
",3.49772,0.6728687685349999,3.258014504468399
"Cc1ccc(NC(=O)c2cccs2)cc1N1CCCCC1=O
",3.82572,0.906833781836,2.018305774769175
"Cc1ccc([C@@H](C)NC(=O)c2c(F)cccc2Cl)cc1
",4.2785199999999985,0.861648307984,2.1654764886884195
"COc1ccc2c(c1)OC[C@H](C(=O)N1CCOC[C@H]1C1CC1)C2
",1.8837,0.859343488866,3.2340307410472127
"CC(C)C[NH+](C)[C@H]1Cc2ccccc2[C@@H]1[NH3+]
",0.065,0.74211656782,5.049228743061175
"C[C@@H]1CCCN(C(=O)c2c(Br)cnn2C)C1
",2.0547,0.7958143248459999,2.8106889588551027
"Cc1ccc([C@@H]2C[C@H](C)CC[NH+]2Cc2c[nH]nc2C)o1
",2.17564,0.90375041224,5.159559184193718
"NC(=O)C1CCC(C(=O)Oc2ccc3c(c2)CCC3)CC1
",2.3724,0.685614986658,2.171286697355246
"CN(Cc1cccc(C#N)c1)C(=O)CCCc1ccccc1
",3.5395800000000004,0.7978458564740001,1.849648631912032
"O[C@@H](c1ccc(F)cc1F)c1cc(C(F)(F)F)ccc1F
",4.2044,0.791692065587,2.63483927376911
"CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)NC1CCC([NH+]2CCCCC2)CC1
",0.2496,0.6455041501659999,4.921044560383019
"CC(=O)NC1CC[NH+]([C@@H](C)c2ccc(Br)cc2)CC1
",1.6935,0.8778477850030001,3.9438695761274762
"COc1ccc(CC(=O)N2CCN(c3c(C)n(-c4ccccc4)c(=O)n(C)c3=O)CC2)cc1
",1.74452,0.598939691012,2.280710028028393
"CC(=O)c1sc2c(c1C)c(=O)nc1n2Cc2ccccc2-1
",2.99772,0.5021325563579999,2.6848073753213484
"O=C(Cc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NC1CC1
",4.0668,0.81059659258,1.8220261449773891
"CC[NH+]1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
",1.4166,0.8009134180480001,3.220044938334546
"C[C@H](Oc1ccc(C(=O)N2CCNC(=O)C2)cn1)c1ccccc1
",1.7936,0.936830804052,2.705853600661886
"C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2ccccc2)C1=O
",2.6147,0.6827972386200001,2.54002186562443
"CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
",2.168,0.619163662172,3.656929595457034
"CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)N[C@@H](c2ccccc2)c2ccco2)C1
",4.0954,0.711094260882,3.192832138429451
"Cc1cccc(C(=O)N2CCC(c3nnc(-c4ccco4)o3)CC2)c1
",3.65782,0.70971263889,2.256390540707729
"CCc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)c1
",0.2192,0.630621698676,3.477907187775071
"ClC1(Cl)[C@H]2CCCC[C@H]21
",2.9803,0.478946729851,3.4471577445297044
"C[C@@H]1CCC[C@@](O)(CNC(=O)C[C@@H]2C[NH2+]CCO2)C1
",-0.6039,0.6654934111699999,4.600006367414517
"Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
",3.89882,0.7174075318500001,2.355584295915275
"CN(C)C(=O)CN(Cc1ccc(SC(=O)N(C)C)cc1)c1ccccc1
",3.5551,0.711119782911,2.3463621817713527
"CC[C@H](C#N)C(=O)C1C(C)(C)C1(C)C
",2.78748,0.68697630032,3.5619071860232605
"O=C([O-])[C@H]1CS[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1
",3.0259,0.850878972346,3.4029615548688263
"Cc1cccc(NC(=O)NCc2ccc([S@@](C)=O)cc2)c1C
",3.36254,0.891218428248,2.489494019531083
"O=C1C(NS(=O)(=O)c2ccccc2)=C[C@H](NS(=O)(=O)c2cccs2)c2ccccc21
",2.8264,0.5839227637100001,3.1354750222095857
"O=C(Nc1cccnc1Cl)c1csc(-c2ccc(Cl)cc2)n1
",4.7642,0.6622961465380001,2.0050420385054384
"COCC[NH+]1C[C@H]2CC[C@@H]1CN(Cc1cc3c(cc1OC)CCC3)C2
",1.3094,0.851449847456,5.0985437096293085
"Cc1c(NCC(=O)N[C@@H](c2ccccc2)C2CC2)cccc1[N+](=O)[O-]
",3.58262,0.5816128046819999,2.5789063950080884
"CCc1nccn1-c1ccc(C[NH3+])cc1
",1.1766,0.80761996872,2.8372690758701062
"CC1(C)CSC[C@@](CO)(Nc2ccc(Cl)cc2)C1
",3.6461,0.865721338181,3.380251419988197
"CCN(CC1CC[NH+](C2CCN(C)CC2)CC1)C(=O)c1ccccc1-c1ccc(F)cc1
",3.3439,0.7354584515420001,3.2910908393859035
"O=C(CC[C@H]1Cc2ccccc2NC1=O)NCc1ccc(F)cc1
",3.0331,0.877324540727,2.520818818053188
"CCCCNC(=O)NNC(=O)c1cnc2[nH]nc(C)c2c1
",1.01042,0.50399903566,2.5142321471596802
"OC[C@H](c1cccc(C(F)(F)F)c1)N1CCOCC1
",2.071,0.920355046535,2.5857996196688404
"[NH3+]C[C@@H](Cc1ccc2c(c1)CCC2)c1cccc(Br)c1
",3.506,0.8679244249889999,3.1049843835521744
"Cc1nc(-c2ccccc2)cc(N2CCC[C@@H]2C[NH3+])n1
",1.66272,0.929349278269,3.120031333154298
"C[C@H]1CC[NH+]([C@@H](C)C(=O)NC(=O)NC2CC2)C[C@@H]1O
",-1.3513,0.540705383094,4.804899718759005
"C#CCCNC(=O)c1nnn[n-]1
",-1.4181,0.463120202846,4.442063733353541
"CN(CCc1ccccn1)C(=O)C(=O)Nc1ccc(N2CCCC2=O)cc1
",1.848,0.824342525465,2.2873377500498115
"CCNC(=O)c1cc(NC(=O)c2occc2C)nc2ccccc12
",3.13822,0.761913253347,2.230195473673275
"COc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(C)(=O)=O
",2.1198,0.7595584720280001,2.0011823398555717
"Cc1cnc(CN2CCc3cnc(C)nc3C2)cn1
",1.44174,0.8207275846750001,2.6213700624056364
"COc1ccc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1
",2.6771,0.639461049241,2.7333127122010588
"CCC[NH+](CCC)Cc1ccc(O)c(N)c1
",1.1793,0.5070815939819999,3.9129177061175633
"C/C(=N\NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1
",2.0959,0.658009835773,1.8447677019679176
"O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)[C@@H]1CCCO1
",3.2172,0.7991700932279999,2.7176296673918827
"C=C[C@@H]([NH3+])CCC(F)(F)F
",1.1254,0.59754561515,4.523462283748718
"COc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O
",1.8309,0.674685778371,3.9786666522905763
"O=C1c2ccccc2C(=O)N1CSc1ncc2c(=O)n(-c3ccccc3)c([O-])nc2n1
",1.5951,0.274280805597,2.8784665385202883
"Cc1ccc(C(=O)[C@]2(n3nnc4ccccc43)O[C@@H]2c2ccccc2)cc1
",4.04692,0.394409824758,3.245794534585208
"COc1ccc(C(=O)CCC(=O)Nc2cnn(C(C)C)c2)cc1F
",3.2133,0.777694116003,2.2019383983956136
"C[C@@H]1Oc2ccccc2C=C1/C=C/C(=O)NCCc1ccccc1
",3.766,0.8270154902399999,2.7491081826016845
"O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2)CN1c1ccccc1Br
",5.3676,0.409157361939,2.579772879318412
"N#Cc1ccc(C(=O)[O-])nc1/C=C/c1ccc(O)c(Cl)c1
",1.84618,0.938603098766,3.037389243774344
"Cc1cc(=O)oc(C)c1C(=O)N1CCCC[C@H]1C
",2.27124,0.7683676914129999,2.705437806173439
"CC(=O)c1cc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCC[NH+]24)cs1
",1.8666,0.8269522313169999,5.372954955920863
"COC(=O)c1c(NC(=O)[C@H](C)N2CCc3[nH]ncc3C2)sc(C)c1C
",2.2599400000000003,0.8166287342190001,3.084737584687975
"CC[C@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)c(C)c1
",4.41582,0.4522187375990001,2.8092444173727653
"CCc1ocnc1C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",3.9818,0.744730884229,2.6231217848081516
"CCOc1ccc(-n2nnc(C(=O)Nc3ccc(NC(C)=O)cc3)c2C)cc1
",3.18512,0.6753918945980001,1.9935573012352032
"CCCCN(Cc1ccccc1F)C(=O)CN1C(=O)NC(C)(C)C1=O
",2.2848,0.769440128977,2.2807675257694022
"C[C@@H](Sc1ccc2ccccc2n1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",4.4014,0.390682518911,2.603581243207044
"O=C(CSCc1ccccc1)NCc1nnnn1-c1ccc(F)cc1
",2.351,0.703368186578,2.0865020264822274
"C[C@H]1OCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(C)(C)C
",3.185,0.910751291979,3.3647189930401176
"CN(Cc1ccc(Cl)s1)C(=O)COc1ncnc2c(Cl)cc(Cl)cc12
",4.6889,0.578505219868,2.567481346066753
"COc1ccc(OC)c(NC(=O)CCc2cccc(Cl)c2)c1
",3.9285,0.847806927314,1.6524136797674025
"Cc1c([C@@H](NC(=O)CNS(C)(=O)=O)C(C)C)oc2ccccc12
",2.10372,0.8474917927600001,2.897670635456468
"CCn1cc(C[NH+]2CCCN(C(=O)c3ccn(C)c(=O)c3)CC2)cn1
",-0.4673,0.8474308122249999,4.042691468526121
"CC[C@H](NC(=O)CCc1ccccc1C)C(=O)OC
",1.99542,0.802711358655,2.2933517185858867
"Cn1ccnc1/C([O-])=C(\C#N)C(=O)/C=C/c1ccc(Cl)nc1
",1.34598,0.371322790004,3.375202297918156
"Cc1c(C[S@](C)=O)cccc1NC(=O)C=C1CCSCC1
",3.26542,0.8508885000599999,3.5520124019121537
"CC[C@H](NC(=O)NC[C@H]1CCC[NH+]1CC)c1nc(C(F)(F)F)cs1
",1.9794,0.725890232078,4.773541743031533
"Cc1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1
",2.6741200000000003,0.568292810956,2.0747455135019632
"Cc1cccc(N2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1
",2.09444,0.717324655913,2.3159304628528954
"O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2c(c1)OCO2
",3.4116,0.470369364599,2.2000272510807988
"COC1CC[NH+](CCNC(=O)Nc2cc(C(C)(C)C)on2)CC1
",0.7873,0.7597771537450001,3.8423385710507567
"Cc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(Cl)c3)n2)cc1F
",4.08242,0.293709788437,2.4344304292780468
"Cc1cc(=O)oc2cc(Oc3ncccc3NC(=O)C3CCC3)ccc12
",4.02732,0.692806143893,2.221871069505241
"Cc1cnc(C(C)(C)NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)s1
",2.0613200000000003,0.906819268599,3.3255602742599617
"CC(=O)c1ccc(N[C@H]2CC(=O)N(CC(F)(F)F)C2)c([N+](=O)[O-])c1
",2.3725,0.502738224718,2.9621978941401452
"CC[C@H](C)n1ncc(C(=O)Nc2cccc(N3CCOCC3)c2)c1C1CC1
",3.8204,0.816009205247,2.8810106511389986
"C[C@H](C(=O)N1CCSC(C)(C)C1)c1cccc(F)c1
",3.2832,0.8148366358269999,3.075473020361036
"CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(-c2ccccc2)cc1
",2.4552,0.86019256547,3.0299777928703837
"CC[NH+]1CCN(CCNC(=O)N[C@H]2COc3ccccc3C2)CC1
",-0.4903,0.7083257623129999,3.833465765019268
"Cc1ccc2oc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc(=O)c2c1
",4.1657,0.7110279604620001,2.421390404224576
"CC(C)(C)C(=O)Nc1ccc(-n2cc(-c3cnccn3)cn2)cc1
",3.3139,0.7887666550920001,2.3076463786506505
"CC#C[C@H](n1nnc2ccccc21)C(OC)(c1ccccc1)c1ccccc1
",4.5859,0.46323977639,3.1090535799347423
"O=[N+]([O-])c1ccc(CSc2nnc(-c3ccncc3)n2C2CC2)cc1
",3.8755,0.3673959310230001,2.237618543868951
"BrCCc1cn([C@@H]2CCO[C@@]3(CCOC3)C2)nn1
",1.7261,0.8031663391859999,4.459742991835161
"O=C(Nc1ccc(F)cc1)c1c[nH+]c2ccc(F)cc2c1N1CCCCC1
",4.1747,0.724617546303,2.89245022219305
"CC[C@H]1C[NH2+][C@@H](C(C)C)CN1[C@@H]1CCCC1(C)C
",2.2473,0.819496279827,4.9944831062921695
"CCNc1ccc(C(=O)Nc2cccc([S@@](C)=O)c2)cc1[N+](=O)[O-]
",3.0163,0.6110649582850001,2.7021869238604257
"CC(C)OCCCOc1cccc(N)c1
",2.4627,0.577551305396,1.9121122396830383
"CSc1ccc(Cl)c(C(=O)NCc2ccc3c(c2)=C2CCCC[C@H]2[NH+]=3)c1
",1.7990000000000002,0.7935911466660001,3.7372094834599423
"CCOc1ccccc1C(=O)NC(=S)N[C@@H](C)CC
",2.4881,0.812882073044,2.3679159197693185
"C[C@H](C1CC1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
",2.1529,0.618417947504,2.845273600038608
"Cc1ccc(O)c(C(=O)CCCC(=O)[O-])c1
",0.80352,0.7580736818870001,2.571627902897527
"COCCOCC1CCN(C(=O)CC(C)(C)C)CC1
",2.3242,0.6969011689010001,2.2464462808026244
"COCCCNC(=O)NNC(=O)c1c(C)oc(C)c1C
",1.18536,0.565615657885,2.3748875902632327
"Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@@H](O)c2ccccc2)c1C
",1.62294,0.7957740970620001,2.525816541163664
"CCOC(=O)c1c(COC(=O)c2ccc3c(c2)OCC(=O)N3)nc2ccccc2c1C
",3.40782,0.618290566518,2.4429905917142847
"Cc1ccc2c(c1)CCN2[C@@H](C)C(=O)N1CCC(C(N)=O)CC1
",1.46992,0.927431703506,2.6889846708162697
"COc1cc(C#N)ccc1OC(=O)c1cnc2c(cnn2C(C)C)c1
",3.11168,0.530065488257,2.3926993680447755
"COc1ccc(CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)[C@H](C)C2CC2)cc1
",3.2763,0.737870065917,3.5550379498305844
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccoc2)c1
",3.2741,0.8548508950229999,2.5851385160182048
"C[C@@H]([NH2+]Cc1coc(-c2ccc(F)cc2)n1)C(C)(C)C
",2.9787,0.924021007658,3.606959285891216
"Cc1ccc(CCNC(=O)C(=O)Nc2cc(Cl)ccc2-n2cccn2)c(C)c1
",3.43994,0.634878044708,2.259799560242021
"CN(C/C=C/CS)CCC#N
",1.31788,0.502995284551,3.497763413220307
"COC(=O)c1nn(C[C@@H](O)COc2cc(C)cc(C)c2)c2c1CCCC2
",2.60524,0.8014656296279999,2.8940716541659484
"CCc1ocnc1C(=O)N(C)C1c2ccccc2-c2ccccc21
",4.079,0.7037286766949999,2.680828790612092
"C[C@@]1(NC(=O)COc2cccc3c2CCC3=O)CCS(=O)(=O)C1
",0.8877,0.894579180493,3.0775964496624235
"S[C@H]1N=N[C@H]([C@@H]2C=C(c3ccccc3)N=N2)N1/N=C/c1ccc(Cl)cc1Cl
",5.5101,0.502987085999,4.46151731077733
"O=C(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)[C@H]1CCCS1
",3.9285,0.716366098188,3.1796437368892665
"C[C@H]([NH2+][C@@H]1CCO[C@H]1C)c1ccc(OC(F)F)cc1OC(F)F
",2.6912,0.774357617212,4.418253607120244
"Cc1ccc(Nc2n[nH]nc2C(=O)Nc2cccc(C)c2C)cc1
",3.72586,0.6641754756270001,2.174711084533005
"Cc1ccc(F)cc1NC(=O)C1=Cc2cc(F)ccc2OC1
",3.68772,0.89326768171,2.208852637583778
"CCn1c(Cn2cc[nH+]c2C)nnc1C1CCN(c2cc[nH+]cc2)CC1
",1.46842,0.704420893079,4.1812833356175085
"O=c1[nH]c(-c2cccc(F)c2)nc2sc3c(c12)CCCC3
",3.6695,0.7249594356460001,2.2642695977335574
"O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)c1cnc2ccccc2n1
",2.9435,0.580768266393,2.3653728829388445
"O=C1C[C@]2(CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C2)C(=O)N1
",1.8021,0.648828818248,3.6963034536209047
"Cc1cc(OCC(=O)OC(C)C)cc2c1C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2
",3.84982,0.305454878229,2.554936652290456
"COc1cc(C)c(/C=N/NC(=O)CC#N)cc1C(C)C
",2.4908,0.660575514761,2.5008260518016936
"CC[C@H](NC(=O)Cc1c(C)noc1C)c1nc(C)c(C)s1
",3.17478,0.907729554287,3.0245175415539585
"CCc1nn(C)cc1NC(=O)c1ccc2c(c1)nnn2CC
",1.9994,0.802939299444,2.5035121909336557
"O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)c1c[nH]c2cccc(F)c12
",2.2,0.841890680706,3.0643813294548305
"O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2)NCc1ccco1
",0.8551,0.732190699692,3.7720786437663367
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNC(=O)COc1ccccc1-c1ccccc1
",4.34112,0.401477161377,2.162525417867755
"C[C@@H](CNC(=O)c1cccc(SCC#N)c1)N1CCc2ccccc21
",3.48328,0.791827995038,2.85802161478831
"Cc1ccccc1-c1cccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1
",2.47732,0.910522505964,2.7618072562262928
"CCOc1ccccc1CNC(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",2.269,0.8982744355910001,3.8826362474786
"CC(C)(C)C(=O)NNC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",2.267,0.7342931143089999,3.901076119658879
"O=C(NCCNC(=O)C1CC1)Nc1ccc(Oc2ccc(Cl)cc2)nc1
",3.175,0.63954692594,2.0441893647235356
"COC(=O)c1ccc(CSc2nc(C)c(C)o2)cc1F
",3.50944,0.623422023475,2.3161994317550736
"CC[C@@H]1C[C@@]1(O)c1cccc(Cl)c1
",2.9575,0.7640875912459999,3.2266461026975897
"Cc1ccc(C#N)cc1OCc1ncccc1C
",3.14912,0.8134293913789999,2.0888063762181592
"Cc1nnc(C[NH+](C)Cc2cccc(C(F)(F)F)c2)o1
",1.61172,0.93648007934,3.844352852324782
"C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(NC(C)=O)ccc21
",4.1499,0.358042324226,2.554545498444302
"Cc1cccc([C@@H](CO)N2CCOCC2)c1
",1.3606200000000002,0.845308995175,2.4393492051305685
"CCCNC(=O)CN(C)C(=O)c1csc(/C=C/C(=O)[O-])c1
",0.1094,0.7432281933820001,3.0005853208370272
"CCc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(C)=O
",2.8556,0.8074017642389999,2.1892158120267577
"CN(C)c1cccc(C(=O)NNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
",0.4648,0.465354631924,3.1280520068344764
"CC(=O)c1c[nH]c(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)c1
",2.123,0.817416563693,2.2723996652123937
"Cc1cc(=O)c(C(=O)OCc2nc(-c3ccccc3)oc2C)c[nH]1
",3.00374,0.737905709762,2.431626469148389
"O=C(CCC1CCCC1)N1CCN(c2ccc(Nc3ccccc3)nn2)CC1
",3.8392,0.8003299095790001,2.184233494616322
"Cc1nc(C[NH2+][C@@H](C)C[C@H]2CCCO2)c(C)s1
",1.7809400000000002,0.877136002164,4.378108511452397
"Cc1ccc(-c2nc(C3CC3)n[nH]2)c(F)c1
",2.79662,0.834691578101,2.3817115522714083
"CCn1cc(S(=O)(=O)N2CC[C@](F)(C(=O)OC)C2)cn1
",0.1787,0.759999430174,3.3658752765672078
"c1ccc2nc(N3CCCCC3)c(C[NH+]3CCCC[C@H]3c3ncon3)cc2c1
",2.9182,0.749908583468,4.2357578533953815
"O=C(Cc1ccc[nH]1)N(CCc1ccccc1)C1CCCC1
",3.5711,0.847697677156,2.299247854228176
"COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1
",4.1955,0.377680246914,2.321384744252456
"Cn1cccc1CN(C(=O)c1cc2ccccc2oc1=O)C1CC1
",2.9363,0.6877885937289999,2.3464380076099283
"O=C(NCCOCC(F)(F)F)Nc1ccc(F)cc1F
",2.6652,0.645905002072,2.1083157953914373
"C[NH+](C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cccs1
",0.5237,0.668520944402,3.4835252573978486
"COc1ccc(CNC(=O)CCc2cnn(C)c2C)cc1
",1.98612,0.888312814188,1.9370869059602016
"Cc1ccc2nc(CNc3cccc4c3CCCC4)cc(=O)n2c1
",3.49382,0.785650345271,2.3545699468471604
"O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnnn1Cc1ccco1)c1ccccc1
",4.512,0.297083287101,2.8982519524043084
"C[C@@H](NC(=O)/C=C/C1CC1)c1cccc([N-]S(C)(=O)=O)c1
",2.7948,0.815795540186,3.833375841149099
"CC[C@@H]1CCC[NH+]1[C@@H]1CCc2ccc(OC)cc2[C@@H]1O
",1.5007,0.885593458232,4.766772238642119
"CC(C)(C)[S@](=O)CCNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1
",1.2984,0.836454810003,3.2566779497712184
"CCN(CC)C(=O)CCC(=O)N[C@@H](C)c1cccc2ccccc12
",3.6656,0.82118038315,2.398503727951857
"CCC[C@H](C)C(=O)N1CCC(OCc2ccccc2OC)CC1
",3.639,0.749865566388,2.5727782285085787
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1csc(-c2ccc(Cl)cc2)n1
",3.99642,0.7377209623190001,2.699591443221662
"Cc1n[nH]c2ncc(NC(=O)N[C@@H]3CCN(c4ccccc4)C3=O)cc12
",2.19332,0.6755382805940001,2.95871409884456
"O=C1C[C@H](c2ccccc2OCc2ccccc2)c2cc3c(cc2N1)OCO3
",4.4684,0.701392991223,2.6900433310593144
"CCc1ccc(CN(C)c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1
",3.0301,0.5637909895359999,2.4963398076052137
"CCc1nc(C)c(C(=O)NCC[NH+]2CCc3ccccc3C2)s1
",1.3849200000000002,0.8793708595749999,3.889819766970115
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cccn(C)c1=O
",0.6286,0.806644986275,3.2364744557725085
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)NC1CC[NH+](C)CC1)CC3
",0.6993,0.692136890747,3.3705565312685906
"Cc1nc(C[NH+]2C[C@@H](C)CC[C@@H]2C)no1
",0.58132,0.791081306673,5.077693106796478
"CCN1CCN(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)CC1
",2.6693,0.6139600253890001,2.50282213983774
"c1ccc2c(c1)C[C@@H]2CNc1ccc2nnc(C3CC3)n2n1
",2.7535,0.7984493987510001,3.0320406292895465
"CCCC[C@@H](COC)NC(=O)c1c[nH]c(C)cc1=O
",1.61832,0.7942650160539999,3.0284014227279004
"CC(C)c1ccccc1NC(=O)c1cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)no1
",5.3366,0.680767007132,2.9018520640636747
"CC(C)(C)c1nccc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)n1
",3.4760000000000004,0.808175581216,3.150586714229173
"CC(C)[NH+](C)CC(=O)N1CC[C@@H](C)[C@H](O)C1
",-0.8612,0.692744873178,4.598283188615621
"COC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)OCO2
",2.4446,0.876012643205,2.1447453352087344
"CCC[C@H](C[NH3+])[C@H](O)c1ccc(OC)c(OC)c1Cl
",2.0488,0.8105834832600001,3.7357733957607917
"C[C@@H](CCc1cccc(F)c1)C(=O)NC1CCN(S(C)(=O)=O)CC1
",1.9346,0.8518655836679999,2.642614895888398
"CCCC[NH+]1CCN(S(=O)(=O)c2cc(-c3nnc(C)o3)co2)CC1
",0.32732,0.820713373333,3.972379636569205
"COc1ccc([C@@](C)(O)[C@@]2(C#N)CCC[C@@H](C)C2)cc1
",3.62278,0.8911602471879999,3.770911587579805
"C[C@@H]1CN(C(=O)Cc2cccc(F)c2F)[C@H](c2ccccc2)CO1
",3.4959,0.842198248968,3.0091056725158847
"CC/[NH+]=c1\c(NC(=O)c2cccs2)c(O)oc2ccccc12
",1.4534,0.691482868103,3.1534837967471976
"Cc1ccccc1-c1ccc(C[NH+]2CCN(C3CC[NH+](C)CC3)[C@@H](CCO)C2)cc1
",0.79062,0.670092366903,4.74643449683279
"COC(=O)/C(=C\C=C\c1cccs1)C(C)=O
",2.4497,0.264914071634,2.7551212026210603
"COc1ccc2c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)coc2c1
",4.8589,0.658927715534,2.1214160916712093
"CCc1cccc(NC(=O)C(=O)N(C)Cc2ccccc2N2CCCC2)c1
",3.4463,0.808564335689,2.143700986813048
"Cc1cnc(C[NH+]2CCC[C@H](NC(=O)C(C)C)C2)o1
",0.30252,0.843159030016,4.6428296068083466
"CN(C(=O)N[C@H](c1ccccc1)C1CCC1)C1CCOCC1
",3.3482,0.909251992715,2.737707746787434
"C[C@H]([NH2+][C@H](C)C[C@H]1CCCO1)[C@H](O)c1ccc(F)c(F)c1
",1.9077,0.847900858942,4.270140019008832
"COc1ccc(N2C(=O)/C(=C/c3ccc(Br)o3)C([O-])=NC2=S)c(OC)c1
",2.5332,0.5401265081000001,3.0033160279251985
"C[C@@H]1CCc2c(sc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)c2C#N)C1
",3.46478,0.807839820264,3.229515052131635
"CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)NC1=S
",2.7902,0.535533899135,2.228116891502463
"Cc1nn(C)c2ncc(NC(=O)N[C@H]3CCCC[C@H]3OC3CCCC3)cc12
",3.66862,0.836028051652,3.300419296775305
"COCCn1c(C)cc(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)c1C
",1.41304,0.816008897112,3.7451713719232487
"O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2)[C@@H]1CCCO1
",0.9028,0.763917003212,3.0242441736661916
"Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1Br
",4.42842,0.8440398694679999,1.6867820041826462
"COC(=O)[C@@H]1CCN(C(=O)COc2ccc3c(c2)CCC3)c2ccccc21
",3.2476,0.768204220566,2.7563325830532386
"O=C1CS/C(=N\N=C2CCCC2)N1c1ccccc1
",3.0524,0.7684118677699999,2.7207390534146274
"COC(=O)c1ccc2c(NCc3ccccc3)nc(SC)nc2c1
",3.7504,0.421193986012,2.0601920013144337
"CC1(C)CN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)CCS1
",3.0646,0.850448116099,2.718376835910897
"C[NH+]1CCN(c2ncc(C[NH+]3CCC[C@@H](n4cccn4)C3)cn2)CC1
",-1.5722,0.746471342824,5.3286914765992925
"COc1ccc(C[NH+](C)CC(C)(C)O)cc1O
",0.1864,0.7056942146009999,3.9134927296829916
"CCC[NH+]1CCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)CC1
",1.65444,0.822824493486,3.635447060352466
"COc1ccccc1[C@@H]1C[C@@H]1NC(=O)Cc1csc(C(C)(C)C)n1
",3.664,0.876207798951,3.1289237720633976
"CC(C)CCNC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1cccc(F)c1
",3.9053,0.788848230424,3.0432578205996603
"CSc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",2.9715,0.7215121178730001,2.6884302723293705
"Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C)cc3nc(NN)sc3c2C)c1
",4.64806,0.397016862788,2.57053122098634
"O=C(Cn1cnc2ccccc21)NCc1cc(-c2ccc3c(c2)OCO3)on1
",2.7364,0.572934362372,2.3850611127812904
"CC(C)CNC(=O)NC(=O)[C@@H](C)Sc1cc(C#N)ccn1
",1.91568,0.815163873145,2.8893985132138766
"Cc1cc2ccccc2nc1NCC(=O)NCC(F)(F)F
",2.63362,0.908890194456,2.2211274400608154
"Cc1ccc(C(N)=O)cc1NC(=O)c1cn(CC(C)C)c2ccccc12
",3.95692,0.706249006594,2.0448237202328907
"C[C@@H](O)c1nc2ccccc2n1CCOc1ccc(Br)cc1
",3.9311,0.723930569465,2.417325329205015
"CC(C)[C@@H]1c2cccn2CCN1C(=O)c1cc(-c2ccccn2)n[nH]1
",3.1263,0.7889536534289999,3.2195696917113845
"COc1ccc(C(=O)c2cn(CCC[C@H](C)O)c3ccccc23)cc1
",4.0419,0.638028537762,2.481250948482783
"O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cnccn1
",3.1306,0.794713398204,2.207595884659284
"CCC(=O)N[C@@H]1CCCN(C(=O)NC[C@@H](C)Oc2ccccc2Cl)C1
",2.8075,0.806530817773,2.9418435229313395
"COC(=O)c1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
",3.879,0.459611335526,1.971913799465133
"N#Cc1ccc(-c2cccc(N)c2)o1
",2.40048,0.6921134793479999,2.366979431845984
"COc1ccc(/C(C)=N\NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc1
",3.5477199999999995,0.533576799508,2.0951151443493163
"C[C@H]1CCCC[C@@H]1[NH+]1CCC([NH2+]C2CCN([C@@H](C)c3ccncc3)CC2)CC1
",1.7964,0.8154128829180001,5.115166406951662
"COc1ccc(NC(=O)CCc2csc(NC(=O)c3ccco3)n2)cc1
",3.5683,0.64609265813,2.0471710279252004
"Cc1ccc(F)cc1-c1ccc(F)cc1C(=O)[O-]
",2.30372,0.8178273017219999,2.3450345782682103
"C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
",4.4819,0.5537993214270001,2.6827328233551224
"COc1ccc(-c2noc(-c3cn(CC(=O)Nc4cc(C)ccc4C)c4nc(C)ccc4c3=O)n2)cc1
",4.68606,0.347637615918,2.4968580435207954
"Cc1ccc(-c2nc(NCC[C@@H]3CCC[NH+]3C)ncc2-c2cncnc2)cc1
",2.38812,0.6927498750319999,4.081583503355178
"CCCc1noc(CS(=O)(=O)CCc2ccccc2)n1
",2.1796,0.784703239314,2.268066402678887
"COc1cccc(-n2cnc3cc(C(=O)Nc4ccccc4F)ccc3c2=O)c1
",3.7857,0.559167382048,2.02149624682243
"Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)/C=C/c2nc3ccccc3o2)c1
",3.49922,0.482738512239,2.43563527799402
"Nc1ncc(Cl)c(N)c1Cl
",1.5528,0.6386374951899999,2.7547622660837985
"CCCc1nnsc1C(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",-0.4821,0.7899431683920001,3.8393147304977835
"Cc1cc(NC(=O)CCCC(=O)NC(C)C)c(C(N)=O)cc1F
",1.86642,0.7182035903020001,2.1058961411957764
"C[C@@H](c1ccccc1Cl)N(C)C(=O)N[C@H](c1nccs1)C1CC1
",4.6502,0.8156340644760001,3.2599641545087508
"Cc1cc(F)ccc1CN1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
",3.06182,0.611241996487,2.257942664748072
"CCC1(CNC(=O)[C@H](C)Sc2ccccn2)CC1
",2.8686,0.797214750224,2.8903274199881963
"C[C@@H](NC(=O)CCCO)c1cccc([N+](=O)[O-])c1
",1.5445,0.598504856326,2.3831756397684174
"COc1cc(/C=N/N=C2\NC(=O)C(C)(C)S2)ccc1OS(=O)(=O)c1ccccc1
",2.7944,0.423893194557,2.998769195025498
"C[C@H](NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccnc1)c1nc2ccccc2[nH]1
",2.3547,0.7450659834029999,3.4185364992811347
"CS(=O)(=O)N1CCN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1
",3.0394,0.634099916469,2.7974637189363096
"Cc1ccc2nc([C@@H](C)[NH3+])[nH]c2c1
",1.17422,0.681418446746,3.3215966670820296
"Oc1ccc(OCCBr)cc1
",2.1659,0.7884104782320001,1.8337263908878008
"COc1ccc2cc(-c3csc(Nc4ccccc4)n3)c(=O)oc2c1
",4.6687,0.517958675564,2.111330266735125
"CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)Nc1ccc2[nH]ccc2c1
",2.4767,0.778546936034,3.0626137761563754
"CN(CC(=O)N[C@H]1CCOc2ccccc21)Cc1ccc(Cl)nc1
",2.8068,0.84115429925,2.7077198213976708
"O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)N[C@H](CCO)c1ccccc1
",3.9733,0.720061977571,3.2654781601519094
"CCOC(=O)[C@H]1[C@@H](C(=O)NN)[C@@H]1C(=O)Nc1ccccc1
",0.0403,0.315493172328,3.0779890195653166
"COCCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(N)cc1OC
",0.6656,0.728538605729,2.7256304825603195
"COc1cc(/C=C2/CCc3cc(OC(C)(C)C(=O)[O-])ccc3C2=O)cc(OC)c1O
",2.5292,0.7272116047759999,2.8543359464342517
"O=C(CNC(=O)OCc1ccccc1)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.5939,0.830613532757,3.0511035900866688
"CCc1nc(C)c([C@H](C)N(C)c2ncnc3sccc23)s1
",4.2160199999999985,0.693451819583,3.4038773302042014
"CCc1c(C(=O)N[C@@H](C(N)=O)[C@@H](C)CC)[nH]c(C)c1C(C)=O
",1.71792,0.672951083249,3.181011086393739
"CSC[C@H]1CCN(C(=O)Nc2ccc(Br)nc2C)C1
",3.36932,0.839097170749,3.119621100075226
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CC[NH+]2CCCC[C@@H]2C1
",-1.6803,0.666503742688,5.5329572379091605
"Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1
",1.7726,0.8556895120739999,2.0532884600986154
"Cc1ccc(Cl)cc1NCC(=O)NCc1ccccc1
",3.37672,0.868388195629,1.6183052690756483
"CCn1cc(/C=N/NC(=O)c2ccccc2OC)c2ccccc21
",3.4337,0.565993238624,2.0286889912809887
"CC(C)[C@H](C)CNC(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
",0.2514,0.735013523617,4.719588855603755
"O=C(COC(=O)c1ccco1)Nc1ccc(Br)cc1Cl
",3.491,0.830638305167,1.947930355831
"CCOC(=O)CN1CCN(c2cccc(Cl)c2)CC1
",2.0251,0.795165622631,1.7699130460886217
"C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccncc2)c1
",3.5073,0.8057945573090001,2.8442441498447315
"CCc1cc(Oc2cncc(C(=O)[O-])n2)ccc1Cl
",1.8482,0.857991742899,2.7372846474432397
"CCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(N(C)C)c(C)c2)CC1
",0.8206200000000001,0.668063781676,3.4624660279251986
"COc1ccc(C)cc1NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
",3.04962,0.7486126543230001,2.7993146848793518
"COc1ccc([C@H](CO)[NH+](C)C[C@H]2C[C@@H]2c2ccccc2)cc1
",2.047,0.82414460599,4.047310128627902
"CC1(C)CC(=O)C=C([C@H]2CCOC3(CCC3)C2)C1
",3.6512,0.688981140179,4.0343381832152465
"COc1cccc(CNC(=O)N[C@H]2CCCc3ccc(F)cc32)c1OC
",3.7197,0.832166860209,2.602440460590918
"CN(CC(C)(CO)CO)c1cc[nH+]c2ccc(Cl)cc12
",1.7344,0.889935350963,3.889900410776053
"Cc1ccc2sc(N(CC[NH+](C)C)C(=O)Cc3ccccc3)nc2c1C
",2.63334,0.723902632235,2.984064262909392
"O=C(N/N=C/c1cccn1-c1ccc(O)cc1)c1cccc2ccccc12
",4.1,0.411423838056,2.2127982111077387
"COc1ccc([C@@H](CNC(=O)N(C)Cc2ccccc2F)[NH+](C)C)cc1
",1.8615,0.796926138206,3.311799868075328
"O=C(Cc1ccc(N2CCCC2=O)cc1)OCc1cccc([N+](=O)[O-])c1
",3.0075,0.447056063104,2.0754629613971325
"CCCC(=O)Oc1ccc(C#N)cc1OC
",2.27238,0.5765360295149999,1.9386260977259544
"C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)C1
",3.1372,0.823221672705,2.5811189065835847
"CCc1ccccc1Nc1nc(N)nc(CN(C)C[C@H]2COc3ccccc3O2)n1
",3.0316,0.6109871541130001,2.9791935492808914
"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@](O)([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1
",4.5636,0.513438562164,4.483477544869938
"CCOc1cc(C[NH+]2C[C@@H](CO)CC[C@@H]2C)ccc1OC(F)F
",1.8624,0.8071898886200001,4.315479809043321
"O=C(NCCCOC[C@@H]1CCCO1)N1C[C@H]2CC=CC[C@@H]2C1
",2.1797,0.606169192595,3.588750800800621
"CCS[C@H]1CC[C@H](N(C)C(=O)Nc2ccnn2Cc2ccccn2)C1
",3.4643,0.839287360941,3.585071050403867
"Cn1nccc1CNC(=O)N[C@@H]1CCc2c(Br)cccc21
",2.6693,0.8916852703799999,2.960741306736145
"CC[C@H](C)N1CCC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O
",1.4843,0.837334502957,2.890194731089025
"CC[C@H](C)NC(=O)CSc1nc2c(C)c(C)ccc2cc1C#N
",3.73012,0.8255804070399999,2.823521964772313
"CCOC(=O)c1csc(NC(=O)c2ccc3nc(C)c(C)nc3c2)n1
",3.13214,0.712264909703,2.2135143130997186
"CCOC(=O)C1(C(=O)NCc2cn(-c3ccccc3)nn2)CC1
",1.2268,0.647617699087,2.420047701967915
"Cc1c(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cccc1[N+](=O)[O-]
",1.96812,0.561448521446,2.87706853267286
"Cc1c(CNC(=O)N[C@@H]2CCC[C@H]2c2ccccc2C(F)(F)F)cnn1C
",3.88282,0.818231244016,3.2205553914498632
"COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3n2C)CC1
",3.10212,0.641274598782,2.266216170445899
"C[C@@]1(CO)CCC[C@@H]1NC(=O)NCc1ccnc(OCc2ccccc2)c1
",3.0109,0.693091139081,3.235067225769388
"COC(=O)c1cncc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)c1
",3.4027,0.8270849854960001,2.5640479300184467
"O=C(C[C@@H]1C[NH2+]CCO1)N1CCC[C@@H]2CCC[C@H]21
",0.1298,0.780160393919,4.406559739093331
"CC[C@H](C)C(=O)Nc1cc(C)cc2cccnc12
",3.52782,0.873464593507,2.445057266142042
"C[C@H](c1ccccc1)N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCOCC2)CC1=O
",2.9722,0.615677076625,3.1249127600971054
"CCC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(C)=O)cs1
",3.0676,0.935362467151,2.19484568969296
"C[C@H](O)CCN(C)C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",0.1865,0.686952041241,4.2407306545440795
"CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1cnc(N(C)C)s1
",1.3096,0.861064309214,4.276338914124136
"O=C(CCn1c(=O)oc2ccccc21)NCc1nc(-c2cccs2)no1
",2.4125,0.559062235642,2.3893687607187206
"C[C@H](CNC(=O)N[C@@H]1CCc2ccccc21)CC1(C)OCCO1
",2.7623,0.872553609833,3.3968740976905685
"O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
",3.0022,0.584686534472,2.1665751926072527
"CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
",3.1904,0.6161714973800001,1.8399314952691963
"Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1
",3.88804,0.4034470931,2.894979855276544
"COc1ccccc1CCN(C)C(=O)[C@H]1CSC(=O)N1
",1.5211,0.902807196283,2.8868771080690383
"CCc1cccc(C)c1NC(=O)c1cnc(Cc2ccccc2)s1
",4.85702,0.6915105702490001,2.103137151816105
"NC(=O)[C@@H]1CCCN1C(=O)CSc1ccccc1Cl
",1.9084,0.868956591657,2.4959694309895935
"C=CC[NH+]1CCN(C(=O)c2ccc(OC)cc2)CC1
",0.2219,0.806315633672,3.3416668922424666
"O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1
",1.7797,0.639120580526,3.1162025838596588
"CC[C@H](Sc1nnnn1-c1ccc(O)cc1)c1ccc(Cl)cc1
",4.2647,0.6705544143150001,2.7289896970400456
"CN(C(=O)NCc1ccc(Cn2ccccc2=O)cc1)C1CCCCC1
",3.3707,0.8787626160519999,2.167139643309815
"O=C1COCCN1CCC[NH2+]C1CC1
",-1.0389,0.604481691874,3.875306739538292
"Cc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1C
",3.5498800000000004,0.615020608563,2.203877333852976
"O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)Nc1ccncc1
",2.5978,0.904558947586,3.0000295537191635
"C[C@@H]1CN(Cn2c(-c3ccccc3)csc2=S)CCO1
",3.62429,0.7856515618500001,2.948732924666235
"O=[N+]([O-])c1ccc(Cl)c(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(Cl)cc2)c1
",3.0676,0.368860815528,3.793164636766331
"CCOc1ccc2cc(C(=O)Oc3ccc(C(=O)OC)cc3)c(=O)oc2c1
",3.1975,0.382061987507,2.053722115684176
"CN(C)C(=O)CN(C)c1cncc(OCc2ccccc2)n1
",1.58,0.817717452408,2.336800032124722
"CCCCn1ccnc1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
",2.24352,0.677943486983,2.4371986339027987
"Cc1ccc2[nH]c([C@H](O)[C@@H](O)C(=O)[O-])nc2c1
",-0.98448,0.664590044843,3.651878620148048
"Cc1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2C)c(Cl)c1
",3.88254,0.642570618878,1.9345947180287784
"Cc1noc([C@H](OC(=O)[C@@H](C)Sc2ccccc2)c2ccccc2)n1
",4.19142,0.469149691799,3.0495518196346367
"C[C@H]1COCCN1C(=O)CCCc1cc(F)ccc1F
",2.5348,0.848134638262,2.664601833343763
"COc1ccc(NC(C)=O)cc1NC(=O)c1cccnc1SC
",3.0228,0.814368599691,1.9541537152815265
"CCCc1nnc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)s1
",3.9035,0.792443754056,3.3221010494944485
"CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(NC(C)=O)ccc21
",1.9478,0.426800954572,2.5336797159047983
"C[C@@H]1CCc2nc(NC(=O)c3ccc(OCc4nccn4C)cc3)sc2C1
",3.8327,0.7053195155320001,2.7878805120473213
"C[C@@H](CCS(C)(=O)=O)NC(=O)N[C@H](C)c1cccs1
",1.9315,0.847890689666,3.063222264539072
"C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)c1ccc2c(c1)CCC2
",2.0332,0.90932817946,2.9825856006512983
"COc1ccc(/C=C/C(=O)N[C@@H](C)c2nc(-c3cnccn3)no2)cc1
",2.4258,0.6802172938259999,2.8488716373060967
"CCOc1cccc([C@@H]([NH3+])CSC2CCCC2)c1
",3.0441,0.8492353429070001,3.2990412779763627
"C[C@@H](c1ccccc1)[NH+]1CC[C@H](N2CCc3cc(S(N)(=O)=O)ccc32)C1
",1.1149,0.856021832014,4.146436670803419
"CC(C)c1[nH+]ccn1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
",2.6316,0.858681295837,3.624756230172924
"C[C@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)[C@H](C)C1
",1.5412,0.626507138913,3.4315298620716077
"CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC3(CCCCC3)CC2)c1
",3.9122,0.673888004278,2.79860218047477
"Cc1cc(C)n2nc(C)c(C(=O)O[C@@H](C)[C@@H]3CCCO3)c2n1
",2.37886,0.8149914386049999,3.472079899030628
"NC(=O)c1cc(NC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)ccc1Cl
",3.7078,0.7579046334209999,2.7172983770559704
"COc1ccc(N)c(S[C@H]2CC([O-])=NC2=O)c1
",0.4272,0.80355269516,3.8139064776371656
"Cc1cc(C)n([C@@H]2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)n1
",2.84104,0.8576994890809999,2.8807831532498462
"COC(=O)NC(C)(C)C(=O)N[C@H]1C[C@@H](C)N(c2ccccc2)C1
",1.9046,0.89454790412,3.1505252465417186
"Cc1nc(-c2c[nH]c(=O)c(Cl)c2)n(-c2ccc(F)cc2)n1
",2.72352,0.787658218458,2.4104235422053133
"C[C@H]1CN(C(=O)Nc2ccccc2SC(F)F)C[C@H](C)O1
",3.6424,0.8429698577689999,3.057791617683268
"COC(=O)c1coc(CN2CCN(c3ccc(OC)cc3)C(=O)[C@H]2C)n1
",1.7071,0.757278804878,2.8903047416264336
"C[NH+]1CCCC[C@H]1CN1CCN(Cc2cnc(C3CCC3)s2)CC1
",1.5954,0.881236350963,4.214592783052408
"O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCN(c2cc[nH+]cc2)CC1
",0.9404,0.832799328241,3.5632301764321443
"N#Cc1c(N)sc2c1CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F)C2
",3.16858,0.8826226513609999,3.411649456997273
"Cc1cccc([C@H]([NH2+]C2CCCCC2)c2ccccn2)c1
",3.37552,0.896850616355,3.5098499171579802
"CCC(CC)N(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O
",3.2479,0.913087558034,2.354245664879066
"CC1(C)CC[C@H](CNC(=O)N[C@@H]2CCc3[nH]ncc3C2)c2ccccc21
",3.4214,0.7758438737450001,3.5823549190755006
"O=C1N=C(N2CCOCC2)S/C1=C/c1ccc2c(c1)OCO2
",1.7178,0.740635451935,2.4310419370684144
"O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)Cc1ccc(O)c(F)c1
",0.9533,0.864996673642,3.9556662345450286
"CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)C1
",2.074,0.425771748563,3.0650855331218088
"CCn1nc(CC2CC2)nc1-c1ccccc1N(C)C
",2.9835,0.8289308866699999,2.584912773413416
"COc1ccccc1[C@H](Nc1ccc([N+](=O)[O-])c(C)c1)c1ccccn1
",4.5083199999999986,0.50039912205,2.6274103150607733
"Cc1ncsc1CN(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",2.23912,0.857768984102,3.5892836985801453
"O=C(Nc1ccnc2c(Cl)cccc12)c1ccc(F)cc1
",4.2796,0.735894086134,1.7576836204321695
"CO[C@H]1CCC[C@H](OC(=O)[C@H]2CCCN2C(=O)C(C)C)C1
",2.1342,0.748744364094,3.3158372954273836
"O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1C[C@H]1CCCO1
",4.6303,0.417283774887,2.5854171757676347
"CC(C)Nc1cccc(CNC(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",3.6944,0.866040173309,2.8528957880596297
"COC(=O)C[C@H](NC(=O)C[C@H]1C=CCC1)c1cccs1
",2.8248,0.643553267316,3.2305176946389054
"COc1sc(C[NH+]2CCC[C@@H](Cc3noc(C)n3)C2)cc1Br
",2.24822,0.857304995628,4.9337286109744225
"Cc1noc(C)c1S(=O)(=O)N1CC[NH+]([C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1
",-0.69326,0.571421017945,3.727995490149107
"CCC(CC)NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1
",2.9051,0.90141557456,2.593872636592728
"CC(=O)c1ccc(NC(=O)c2ccccc2N2CCCC2=O)cc1
",3.2683,0.8640418683390001,1.8449343877004267
"C[C@@H]([NH2+][C@H]1CCCS(=O)(=O)C1)c1cc(F)ccc1O
",0.7329,0.8759773220129999,4.253270680828665
"COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)/C2=C(\C)NCc2ccccc2)cc1
",4.649,0.570135498416,2.2203635134554656
"C[C@H](c1ccccc1)[C@H]1CC(=O)N(c2cc(Cl)ccn2)C1=O
",3.4182,0.799049049877,3.157015317815967
"Cc1ccc(C2(C(=O)NCc3nc4ccccc4n3C)CCOCC2)cc1
",3.24632,0.7617150488860001,2.3407005180510385
"N#CC1(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CCCC1
",3.25158,0.714346865422,3.2835905409685253
"CC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(C(F)(F)F)cc1
",2.8617,0.842897861969,3.118870866028919
"CNC(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1
",4.13862,0.5789963654379999,2.145345596943363
"O=C(COc1cc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(F)cc1
",5.1975,0.490567251313,1.9058918445981463
"[NH3+]Cc1c[nH]nc1-c1ccc(SCC(F)(F)F)cc1
",2.4730000000000003,0.848542930313,3.4338977098525287
"Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[NH+](Cc2ccccc2F)CC3)c1
",3.19244,0.556234589291,4.077538887419473
"C[C@H]1C[C@@H](C)C[NH+](CCNC(=O)CSCC(N)=O)C1
",-1.1181,0.584806794205,4.751873724416488
"Cc1ccc(NC(=O)C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)c(Cl)n1
",3.00222,0.638303350784,3.8075886012214704
"CC(C)(C(=O)NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(Br)cc1
",2.7141,0.7472030687219999,2.83497892497733
"CN[C@]1(C#N)CCC[C@H]1CCOc1ccccc1
",2.73738,0.861425668661,3.401203139627424
"CC(C)n1c(S[C@H]2CCN(C)C2=O)nc2ccccc2c1=O
",2.3002,0.816579307447,2.9242836790518894
"COc1nc2ccn(C[C@H]3CCCO3)c(=O)c2cc1C#N
",1.45578,0.861332897745,2.999342075966913
"CCCCN(C)C(=O)Nc1ccc(Cl)cc1
",3.6038,0.8353518158740001,1.6802600138098711
"C#Cc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
",2.946,0.8547024643340001,1.9720477056661423
"Cc1csc([C@H](C)NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)n1
",3.5742199999999995,0.8041629803679999,2.6809318127215
"C[C@H](Nc1ccc(N2CCCCC2)cc1)C(=O)NC(C)(C)C
",3.392,0.878235981128,2.408262493679887
"Cc1ccc(CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1O
",3.30622,0.73842431978,2.6100650329898265
"Cc1ncc([C@@H](C)N[C@@H](C)c2ccc(F)c(F)c2)s1
",4.14152,0.8762600254430001,3.12627630213044
"C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[NH+](C)CC[NH+]1CCCC1
",0.5138,0.7040298178309999,4.969082925512341
"CCCCCC(=O)NCc1cccs1
",2.9446,0.713515305274,1.7611963549229088
"COCC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-0.5522,0.681255189339,3.3377307021629705
"C[C@@H]1[NH2+]CCC[C@H]1OCC1CCCC1
",1.3075,0.7348986953569999,4.3937385331276175
"Cc1cccc(-n2nc(Br)c(C(=O)[O-])n2)c1
",0.70172,0.826261225147,2.9975421816420376
"Cc1sc(=O)n(CCC(=O)/N=c2\[nH]c3ccccc3n2C(C)(C)C)c1C
",3.08204,0.757957732534,3.201048774404072
"COc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](C)c1c(C)noc1C
",2.29754,0.8094331228389999,2.8267099632045984
"COC(=O)[C@@H](CC(C)C)NC(=O)c1cnc([C@@H]2CCCO2)s1
",2.3121,0.813009145221,3.3047071373660613
"COCCNCc1cnc([C@@H]2C[NH+]3CCN2CC3)nc1
",-1.5322,0.65516175338,5.010603967369835
"COc1cc(Cl)c(C(=O)/C=C/c2cccc(OC)c2OC)cc1OC
",4.2705,0.5213529227520001,2.1086606007251376
"CCc1noc(C)c1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1
",4.12442,0.8160626921699999,2.3683432155738693
"CS[C@H]1CC[C@@H](NC(=O)C[NH+](C)C(C)C)C1
",0.3098,0.747722688311,4.789143525952704
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)c1ccco1
",4.1972,0.8124236423540001,2.9629248054228583
"CNC(=O)[C@H](NC(=O)Cn1cnc2c(C)cccc2c1=O)c1ccccc1
",1.30842,0.721877872413,2.6135071704092034
"O=C(Nc1cnn(CC(F)F)c1)N[C@H]1CCCN(c2cccc(F)c2)C1
",3.0778,0.843503052174,2.911363121713581
"CCCCNC(=O)C[NH+](C)Cc1ccccc1Cl
",1.271,0.7268417269699999,3.497844035372811
"C[C@@H](C[NH2+]Cc1ccco1)Sc1ccncc1
",1.9188,0.800076735543,3.915168114298377
"CC(C)(C)C(=O)CC1=NC(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S1
",1.8334,0.7231675597280001,3.0236096072173657
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1
",3.661,0.74376183731,2.453414165877879
"Cc1cccc(-n2c(C)nc3cc(C(=O)NC[C@@H]4CCCO4)ccc32)c1
",3.55114,0.764898599621,2.5939122526907106
"CC[NH2+][C@H](Cc1nccn1CC)C1CCC(C)(C)CC1
",2.6138,0.8500783594239999,4.0776117234536535
"CN(C)c1ccc(C(=O)NCCS(N)(=O)=O)cc1
",-0.2291,0.7993903106899999,1.9417846567611448
"[NH3+]C[C@H](O)c1c[nH]c2cc(Cl)ccc12
",1.0966,0.693526495847,3.475088982055284
"CCCCN(C)S(=O)(=O)c1csc(C(N)=O)c1
",1.2676,0.859088188862,2.4261650433790187
"Cn1ncnc1/N=C(\[O-])N(CCO)Cc1ccsc1
",-0.2811,0.621499372603,3.5451540717296464
"Cc1cc2c(cc1C)O[C@H](C(=O)N(CC(F)(F)F)c1ccccn1)C2
",3.59744,0.82819096029,3.081362333851853
"CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)cc1
",4.5066,0.630139520529,2.057504086405453
"CCCc1cc(NC(=O)CCc2cccs2)n(C)n1
",3.0054,0.8727410103550001,2.3327438153193882
"CNC(=O)c1cccc(N(C)[C@@H]2CCC[NH+](Cc3ccccc3)C2)n1
",1.1249,0.869531361171,4.054740281173098
"O=C(CCSCc1ccccn1)Nc1nnc(C(F)(F)F)s1
",3.2139,0.799704183506,2.5048990395688904
"CC(C)NC(=O)[C@H]1CN(C(=O)c2ccccn2)C[C@@H]1c1ccnc(N2CCOCC2)n1
",1.0886,0.7769121907809999,3.3828786820474286
"CCCCNC(=O)[C@H](C)n1ccc(N)n1
",0.9426,0.720790648742,2.7475746512617363
"CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C)CC2)s1
",3.70432,0.65918216556,2.67340994226506
"CS(=O)(=O)N1CCN(C(=O)COc2ccc(OCc3ccccc3)cc2)CC1
",1.7482,0.708069724437,1.8938713908165103
"CCc1nn(C)cc1C(=O)N(CC)[C@@H](CC)Cc1ccccc1
",3.4659,0.767882229574,2.958980343893192
"Cc1ccc(OCc2csc(CC(=O)Nc3ccccc3)n2)c([N+](=O)[O-])c1
",4.11992,0.470566737294,2.115758729070789
"CCN(CCO)C(=O)C1(CC)CCCC1
",1.7976,0.76154179443,2.548401786721364
"Cc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@@H](c1cccs1)[NH+](C)C
",2.12042,0.681051917849,3.5632003827015453
"CCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2
",3.7761,0.604734892342,3.2091487217418013
"C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccco2)C1=O
",2.5162,0.667640882716,2.665058884812792
"CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C)c(C(F)(F)F)c1
",1.83942,0.746295662602,2.691509717230783
"N#Cc1ncn(C[C@H](O)c2ccccc2Br)n1
",1.64588,0.941124856162,3.077652345067607
"COc1ccc(N[C@H]2CCN(C(C)C)C2=O)c(C)c1
",2.42482,0.905732597972,2.661923020361037
"Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(F)ccc3F)c2)cc1
",4.350619999999998,0.644265656489,1.9924695369058405
"Cc1nn(-c2cccc(C(=O)NCC3CC[NH+](C(C)C)CC3)c2)c(C)c1Cl
",2.57564,0.823378839604,3.288802269530331
"C[C@@H](C(=O)NNC(=O)c1cc(Br)cn1C)[NH+](C)C
",-0.9184,0.6621546267180001,3.9295545034579193
"O=C([O-])[C@@H]1[C@H]2C[C@H](c3ccccc3)[C@H](O2)[C@@H]1C(=O)[O-]
",-1.3265,0.709668134446,5.2391237909389625
"COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccccc1
",3.58041,0.61807307015,2.2616243130997185
"Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Cl)n1
",3.99104,0.741675564709,2.0883336849502125
"CS(=O)(=O)N[C@@H]1CC2(CCC2)Oc2ccccc21
",1.9821,0.8958655690109999,3.3303498755229395
"C[C@@H](CNC(=O)C(=O)NC1CC1)c1nc(-c2ccccc2)no1
",1.2349,0.81884926825,2.6805630805795837
"C[C@H]1C[C@@H]1C(=O)c1ccc(Cl)cc1F
",3.3178,0.675496208809,2.787911262705224
"C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C1CCOCC1
",2.1811,0.837827235592,2.5554369994036925
"Cc1nsc(N2CCN(Cc3occc3C)CC2)n1
",2.0701400000000003,0.8635672762309999,2.688513838629412
"CO[C@@H]1CCCN(Cc2cnc(-c3cccs3)s2)C1
",3.4824,0.8439562413189999,2.904153113344975
"Cc1cc([C@@H](O)[C@]2(C[NH3+])CCc3ccccc3C2)c(C)s1
",2.81554,0.893753736452,3.9844884346593954
"C=C(Br)COc1cc(F)ccc1[N+](=O)[O-]
",3.0213,0.620228584844,2.3559985034193005
"Cc1cccc(OC[C@H](O)Cn2nc(-c3ccco3)oc2=O)c1
",1.84462,0.750994015827,2.8315036830540308
"CC[C@@H](Nc1cccc(F)c1C#N)c1nccs1
",3.71708,0.8863988242990001,2.9341936100334465
"CC[C@H](NC(=O)N(C)[C@@H]1C[C@@](C)(OC)C1(C)C)c1nccs1
",3.4392,0.883171450444,4.156412419494835
"COc1ccccc1N1CCN(C(=O)c2oc3ccccc3c2NC(=O)/C=C/c2cccs2)CC1
",5.1172,0.367289393609,2.4719339722915907
"COC(=O)c1sccc1NC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1
",2.65414,0.781696054497,2.304935843978709
"O=C(c1cnccn1)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)cc3)c2C1
",2.9967,0.634892393311,2.551653661336969
"CCOc1ccccc1OCCN(C)C(=O)c1cnccc1C
",2.93972,0.781118365573,2.0378022581809354
"COC(=O)C1(NC(=O)Cc2ccc(OC)cc2)CCCCC1
",2.2298,0.84947563044,2.0779975507351445
"C[C@@H](Cc1ccccc1)NC(=O)[C@H](C)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O
",-0.5178,0.6322988859600001,4.507951870260398
"COc1cccc(C[NH+]2CCC[C@H](CNC(=O)C(C)(C)C)C2)c1O
",1.358,0.7695277097509999,4.166162233601859
"CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1
",4.94332,0.633826769246,2.8475080267578914
"CC(=O)N(Cc1ccc(NC(=O)N[C@H]2CC[NH+](CC3CC3)C2)cc1)C1CC1
",1.3862,0.685283285185,4.0162562011664615
"C[C@@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1
",3.06078,0.88787687152,2.7924095107175635
"Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)Nc2ccc3c(c2)OCCO3)c1
",3.33742,0.443734883093,3.136253394111605
"CCOC(=O)CC[C@H](C)NC(=O)N(C)C1CCC1
",1.9121,0.742932375192,2.6692886892189662
"C[C@@H]1CCc2c(sc3ncn4c(SCc5ccc6c(c5)OCO6)nnc4c23)C1
",4.4848,0.443890374598,3.1186668713744217
"CC[C@@H](C)C(=O)Nc1cccc(CNc2nccn(CC)c2=O)c1
",2.8599,0.813161467083,2.6455108462067365
"Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]2)c(O)c1C
",3.82604,0.525154080376,2.426232511626706
"CC[C@@H](CC[NH3+])CNC(=O)Nc1ccc(C(F)(F)F)cc1
",2.4851,0.741617183027,3.106916731837358
"CCOc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CO)cc1OC
",2.7665,0.7479487364390001,2.748397131579756
"CN1CC[NH+]([C@H]2CCN(c3ncc(F)c(N(C)C)n3)C[C@H]2CCC(=O)[O-])CC1
",-1.763,0.649862924356,4.901820997943141
"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Nc1nncs1
",2.9473,0.8696001964069999,2.3939775816508178
"Cn1ncc(Cl)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1
",2.6893,0.8412110494789999,2.1434005284026387
"Cc1cccc([C@H](C)NC(=O)N[C@H](CO)C(C)C)c1C
",2.68054,0.7720209188830001,2.9469257765272254
"Cc1ccc([C@@](O)(CC(=O)NCc2c(C)n[nH]c2C)C(F)(F)F)o1
",2.38436,0.7763149427339999,3.338752701832453
"CCOC(=O)C1CCN(C(=O)CNC(=O)Cc2n[nH]c(=O)c3ccccc23)CC1
",0.3835,0.6913679629080001,2.3247833080127838
"CC(C)c1ccc([C@@H]2CC(=O)NC([S-])=C2C#N)cc1
",2.69558,0.8377208488079999,3.407261481899498
"C/C(=N/NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(F)cc1
",2.8946,0.547720735602,2.2581608004062392
"O=C(NNC(=S)NCCc1cccs1)c1ccc(Cl)nc1
",2.1481,0.453528158125,2.2916213127398617
"Cc1cc(N)cc(C)c1NC(=O)CS(C)(=O)=O
",0.86874,0.7973445329600001,2.2441494489734217
"[NH3+][C@@H]1C[C@@H]1c1ccc(Cl)c(F)c1
",1.5769,0.696179766603,3.669416183327369
"O=C([O-])[C@]1(C2CCCC2)CCOc2ccccc21
",1.6469999999999998,0.802321913776,3.366293644840267
"CC[C@H](NC(=O)N[C@H]1CCCC[C@@H]1OC)c1nc(C)cs1
",3.15942,0.865480428713,3.443171535412999
"CC(C)NC(=O)CN1C[C@@H](C)Sc2ccccc21
",2.5118,0.908982118011,2.7581188046035816
"O=C1C[C@H](c2ccc3c(c2)OC(F)(F)O3)c2c(nc3sccn23)CN1
",2.8691,0.7166039209199999,3.6263350763267703
"O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)c1cccc(C(F)(F)F)c1
",3.7027,0.692570202778,2.3790322987223376
"CCN(C)c1ccccc1NC(=O)Cc1cc(F)ccc1F
",3.6021,0.8920426615960001,2.0610661062409807
"COc1ccc(C)cc1[C@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1
",3.45942,0.835185264313,3.2511006871864985
"Cc1ccccc1[C@H](NS(C)(=O)=O)C(C)C
",2.24132,0.8805321071179999,2.599506491322636
"CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)[C@H]1CO
",2.1077,0.860179378738,3.234462468372937
"O=C(COc1ccc(C(F)(F)F)cc1)NC1CC[NH+](Cc2ccccc2)CC1
",2.4479,0.7916097680840001,3.0379669677395866
"Cc1cccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c1
",3.14372,0.818151323275,2.002232641999964
"O=C1C[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)C(=O)N1
",3.2539,0.851253396594,2.7613399731209327
"O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@H]1c1ccccn1
",4.1062,0.685273621587,2.669065117906813
"CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCN(C(=O)NCc4cccs4)C3)sc2c1
",3.3216,0.5743288825389999,2.867586669626654
"Cc1n[nH]c2ncc(NC(=O)N3CCC[C@@]4(CC=CCC4)C3)cc12
",3.62052,0.76627972685,3.9616356491254403
"C[C@@H](O/N=C/c1ccccc1F)C(=O)NCCc1ccc(F)cc1
",3.0627,0.618367611962,2.6001186803392407
"O=C(Cn1nnc(-c2cccs2)n1)NCC1CCC1
",1.3179,0.904261250204,2.3363784540140284
"Cc1ccc(OC2(C(=O)[O-])CC[NH+](C[C@@H]3CC=CCC3)CC2)cn1
",0.29252,0.806874087299,4.704146577250514
"Cc1cccc2c(=O)n(CCC(=O)OC[C@@H]3CC(=O)N(C4CC4)C3)cnc12
",1.64912,0.729474725933,2.9811134457128454
"Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc(Cl)c(C#N)n2)CC1
",2.11252,0.786407994543,2.5924891048482763
"CC(C)Sc1nnc(CCC(N)=O)n1Cc1ccco1
",1.8378,0.7925361277580001,2.465932278907921
"C[C@@H]1SCC[NH+](CC2(CN3CCOCC3)CCCCC2)[C@@H]1C
",1.6778,0.85349193656,4.690459306717782
"CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F
",3.0566,0.620212671306,3.38785403275738
"COCC[C@@H](C)NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",1.94502,0.844988410902,2.542648614428451
"Cc1ccc([C@@H](C)N2CCO[C@H](CC(=O)[O-])C2)o1
",0.48982,0.7957587496619999,3.7652399325268324
"CC(C)C(=O)NCc1nc2ccccc2n1CC(=O)NCc1cccs1
",2.6864,0.66850004417,2.1927024624366336
"CCCNC(=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)N2CCCCC2=O)C1
",2.1784,0.7540647294089999,3.1202435344601165
"O=C(CN1CCN(Cc2cscn2)CC1)N1CCCc2ccccc21
",2.2401,0.844364559272,2.2987325251579307
"CCc1c(C)[nH]c2cc([C@H]3CCCC[NH+]3Cc3ccncc3)nn2c1=O
",1.5985200000000002,0.7560393393829999,4.708499534460117
"O=C1O[C@@H](c2ccc(Cl)c(Cl)c2)C(=O)C1=O
",1.7295,0.573163268756,2.9507191670190327
"O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Cl)s1
",2.2982,0.859765982529,3.723797846673488
"Cc1cccc(CC(=O)N[C@@H]2CCC[C@@H](O)C2)c1
",1.95722,0.862254473496,2.634501869178417
"COc1ccc(CN(C)C(=O)CCc2nc3ncccc3[nH]2)cc1
",2.5577,0.754722102579,2.1835833056622587
"CO[C@H](C)[C@H]([NH3+])Cc1c(Cl)c(C)nn1C
",0.56982,0.841297230669,4.155869057291497
"C[C@@H](NC(=O)N(C)[C@H](C)Cc1ccsc1)c1ccc(Cl)s1
",4.7966,0.7949160759970001,3.332823978425973
"Cc1nnc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)s1
",1.96542,0.787345192869,3.2352458296605078
"CCc1ccc([C@H](CO)NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1
",2.6214,0.866344333812,2.5616160166527777
"CCOc1ccc(NC(=O)N[C@H]2c3ccccc3CC[C@H]2n2cc[nH+]c2)cc1F
",3.8903,0.6656712603939999,3.8872366588253726
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1cccc2cc[nH]c12
",2.6295,0.853236961395,3.0305022373480472
"COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(C(=O)OC)=C1C
",4.06654,0.494848622205,2.524098422982094
"COCC(=O)Nc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1
",3.1542,0.751768099746,2.134800354547385
"C[C@@H](CCc1ccco1)[NH2+]C1CCN(S(=O)(=O)N2CCOCC2)CC1
",0.2055,0.760316386635,3.8044446917113848
"Cc1nnsc1C(=O)Nc1[nH]ncc1/C(N)=N/O
",-0.08358,0.27295685687800003,3.1039929644534534
"Cc1cccc(C(=O)N2CCc3cc(CNC(=O)CC(C)C)ccc32)c1
",3.86022,0.861665827748,2.0586973503698798
"CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)Nc2c(C)nn(CC)c2C)C1
",3.06854,0.753423926349,3.1287622776887183
"N#CCOc1ccc(/C=C/C(=O)Nc2cccc3cn[nH]c23)cc1
",3.11718,0.697951882199,2.3767237930010072
"CN(C)C(=S)Nc1cccc(Cl)c1
",2.5984,0.7220295536069999,1.9458393104483849
"CNC(=S)N(Cc1cccnc1)Cc1ccco1
",2.1811,0.857047998459,2.304726076879488
"CS(=O)(=O)[C@H]1CCC[C@@H](OCC2CC[NH2+]CC2)C1
",0.3322,0.8232466226109999,4.637825851078869
"O=c1[nH]c(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)nc2ccccc12
",2.8515,0.640610111745,3.5108177736201562
"CC(C)[C@H](C)N(C)C(=O)CC[C@@H](C)O
",1.6503,0.740614108845,3.1477306746446385
"O=C(/C=C/c1cccs1)Nc1ccc(CC(=O)NCc2cccs2)cc1
",4.3204,0.573179037502,2.1826711898685183
"O=C(Nc1ccccc1)c1cc2cccnc2n(Cc2ccccc2)c1=O
",3.6971,0.590257159283,1.887201521721176
"NC(=O)c1ccc(OCC(=O)Nc2cccc3cnccc23)cc1
",2.3512,0.754683186902,1.8673973524850016
"O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc(I)ccc1O
",1.9767,0.290287064104,3.3369818575544645
"O=C([O-])/C=C/c1cc(C(=O)NCCn2cccn2)cs1
",0.1377,0.786530755835,3.0765943379015592
"COc1cc2ccccc2cc1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C
",3.983,0.624813054989,2.5380861925050984
"CN(C)CC[NH+](CC(N)=O)C1CCCC1
",-1.1392,0.618454712073,4.528507484282374
"O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)c1ccc[nH]1
",3.5648,0.8656344711059999,2.715659885313311
"COc1cc(NC(=O)Cn2ccc3c(=O)[nH]ccc32)cc(OC)c1
",1.9855,0.7542259200920001,2.2645196818180744
"[NH3+]CCSc1nnnn1-c1ccccc1
",-0.0037,0.760215209073,2.745594657265455
"CS(=O)(=O)[C@H]1CCC[C@H]([NH2+][C@@H]2CCOC2)C1
",-0.3055,0.7716406185920001,4.957690001802434
"O[C@H](c1ccc(F)c(Br)c1)c1c(F)cccc1Cl
",4.4624,0.8227185748289999,2.60195617352038
"COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)nc12
",5.2618,0.429659193508,2.382189275447489
"CC(C)C(=O)NCCNC(=O)NCC1(c2ccc(F)cc2)CC1
",1.9287,0.6756048576360001,2.2604628498969124
"Cc1ccc(OCCN(C)C(=O)[C@@H]2C=C[C@@H]([NH3+])C2)cc1
",1.01882,0.827049035478,3.7209375326955856
"CCC(Nc1cccc2cccnc12)=C1C(=O)NC(=S)NC1=O
",1.8417,0.458396356381,2.663823086583301
"CC[C@@](C)([C@@H]([NH3+])c1occc1Br)N1CCOCC1
",1.826,0.927620538278,4.293933163296063
"O=C1N=NC=C(NC[C@H](c2ccco2)[NH+]2CCCCC2)[C@H]1Cl
",1.4203,0.813371164029,5.275924902183212
"CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)NCC(C)(C)c2ccncc2)c1
",3.9129,0.809169687195,2.339455993450244
"C[NH+](C)[C@@H](CNC(=O)c1ccc2[nH]cnc2c1)Cc1ccccc1
",1.0485,0.64352395067,3.4135546040063667
"CCNC(=O)c1ccsc1-n1c(C)ccc1C
",2.9053400000000003,0.8825884483290001,2.528125828976398
"Cc1cccn2c(C[NH+](C[C@H]3CCCO3)C3CCCC3)cnc12
",2.14922,0.919863749144,4.344526894893366
"CCc1ccccc1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21
",3.6192,0.440928322452,2.708007872321197
"Cc1nc(NC(=O)c2cccc(I)c2)ccc1I
",3.85152,0.6653859033039999,2.259089579838069
"Fc1cccc(C[NH2+][C@@H]2CCSc3ccc(F)cc32)c1
",3.2653,0.903172167144,3.6770907495999214
"CC(=O)N1CC[C@H](N[C@H](C)c2nc(-c3ccccc3)cs2)C1
",3.0815,0.931387458621,2.939216523062333
"COc1ccccc1/C=c1\sc2nc(-c3ccccc3OC(C)=O)nn2c1=O
",2.2996,0.391498924055,2.367882352354972
"c1ccc(-c2cnn(C3CC[NH2+]CC3)c2)cc1
",1.4484,0.8375152119079999,3.3107009709808266
"CCCN1CCN(C(=O)c2cc(-c3ccccc3)nc3onc(C)c23)CC1
",3.36602,0.696730229084,2.1855206363942337
"C[C@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1
",0.5705,0.833999688652,2.8271719890360534
"Cc1nc(C[C@]2(C[NH3+])C[C@H]3CC[C@@H]2C3)sc1C
",2.35074,0.8808091460619999,5.183129076368036
"CN(C)S(=O)(=O)c1ccc(CN2CCCc3cccc(F)c32)o1
",2.6218,0.857211804385,2.5163811191276797
"CCN(Cc1cnn(C)c1)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
",2.5009200000000003,0.572011906264,2.541378236682325
"Cc1noc(C)c1[C@@H](C)NC(=O)NCCCC[NH+]1C[C@@H](C)C[C@H](C)C1
",1.99264,0.66147336383,4.640605204102316
"COC[C@H](NC(=O)c1cccc(-c2n[nH]c(C)n2)c1)c1ccc(C)o1
",2.79904,0.7150767798350001,2.927284317930237
"O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1O
",2.1739,0.538202015103,2.1145416444033347
"C=C(C)C[NH+]1CCN(c2nc(CCCC)c3c(c2C#N)CC(C)(C)OC3)CC1
",2.42818,0.766767208635,4.017182100875681
"Cc1ccc2c(c1)N(Cc1nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)co1)C(=O)CO2
",3.52442,0.571482145114,2.5198640413495355
"O=C([O-])C[NH+](Cc1cccc(Br)c1)C1CC1
",-0.2537,0.837454066776,4.451555742071887
"C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O
",1.6491,0.684419801432,2.8220069534126324
"Cc1ccc(CCCCC(=O)N[C@@H]2CCCn3c(C)nnc32)cc1
",3.25904,0.815411045309,2.7373726642070353
"CNC(=O)[C@@H]1CCCCN1c1ccc(C#N)c([N+](=O)[O-])c1
",1.57138,0.678024625237,2.905283561378053
"C[C@H]1C[C@H]1NC(=O)NC1CCC(c2ccccc2)CC1
",3.4204,0.85167727631,2.7213557513190683
"CC[C@H](CCO)C[NH2+][C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
",2.1732,0.751151032465,5.567774123773877
"CCSc1ccccc1[C@H](C)[NH2+]C[C@@H]1CN(C2CC2)CCO1
",2.2862,0.782836480494,4.026664874710685
"COc1ccccc1CNC(=O)NCc1ccnc(C)n1
",1.79302,0.88460426183,2.0258190050475555
"COc1ccc(C[NH+]2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)cc1O
",1.0689,0.8536649624789999,4.110630773002783
"O=C(/C=C/c1ccccc1Cl)Nc1ccc([N+](=O)[O-])cn1
",3.2951,0.5240795779190001,2.1364527468989234
"Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)Nc3cc(C)n(C4CCCC4)n3)c12
",3.80404,0.536864457391,2.8279523869421266
"NC(=O)Cn1nnc2ccccc21
",-0.0834,0.715970616215,1.9499827853518603
"Oc1ccccc1/C=N/NC(=S)Nc1ccc(F)cc1F
",2.9909,0.458721279572,2.1432162410319098
"CCOc1ccc(C2=CCN(C(=O)C3(O)CCCC3)CC2)cc1
",3.0061,0.919261401194,2.4747432694773317
"Cc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2N)cc1
",2.75432,0.629749123243,2.8854802324190363
"COc1ccccc1COC1CCN(S(=O)(=O)N2CCCCC2)CC1
",2.4069,0.773819968246,2.2155358515612584
"[O-]c1nc(-c2cc[nH+]c(N3CCOCC3)c2)nc2ccccc12
",1.0211,0.716188477165,3.5708619449195345
"Cc1ccc(CC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1
",4.46994,0.632219759834,1.919579643309815
"O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccccc1F
",3.8003,0.503076864799,2.2733066899618084
"C[C@H]1CCCC[C@@H]1NC(=O)CN1CC[NH2+]CC1
",-0.4397,0.729329850634,4.0140234839798685
"CC(=O)N1CCCC[C@H]1C1=CCC[NH+](CCc2ccccn2)C1
",1.2401,0.8593762080580001,4.3203441738830355
"Cc1c(F)cc(N)cc1S(=O)(=O)NCC(=O)NC1CC1
",0.27322,0.695696895757,2.3228005559139326
"O=C(NCCCC1CCCC1)C(=O)Nc1ccc2[nH]ccc2c1
",3.193,0.576975497742,2.210603148404372
"CC(C)=C[C@H]([NH3+])[C@@H]1CCc2ccccc2C1
",2.3682,0.7356729528910001,3.7182363664986346
"c1cncc(CNc2ccc3nnnn3n2)c1
",0.5264,0.7163094051450001,2.4635389800306022
"Cc1cc(N(C)C(C)C)cc(C(=O)[O-])c1N
",0.78532,0.778474868724,3.095802133884918
"c1cnc(N2CC[NH+](CCCNc3nc4ccccc4nc3N3CCOCC3)CC2)nc1
",0.4635,0.5290556927610001,3.417615588549784
"C[C@@H](NC(=O)c1cc(-c2cccc(F)c2)no1)c1ccccc1Cl
",4.6251,0.717413144719,2.51036506042974
"CN(C)[C@@H](C(=O)NCc1nc2ccccc2n1C)c1ccccc1F
",2.6315,0.774213878037,2.655155186216879
"CC(C)(C)[C@@H]1CCc2sc(C(=O)NCCCCn3ccccc3=O)cc2C1
",4.271,0.723148164674,2.950593607656165
"CC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(Br)s3)ccc21
",3.9243,0.6912838589300001,2.4591621817713527
"O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)C[C@]1(O)C(F)F
",2.7076,0.723619192712,3.7256313686170386
"C[C@@H]1CN(CCn2c(=O)oc3cccnc32)[C@H](c2ccccc2)CO1
",2.4515,0.730306850887,3.3093839323848995
"O=C(NC1CC1)C1CCN(C(=O)c2ccc(I)cc2)CC1
",2.422,0.7957355316949999,1.92118025667728
"Cc1occc1C(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1
",4.0732800000000005,0.646298110356,3.0796333862215945
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",3.5148,0.824638233283,1.9553350664334577
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",4.421119999999998,0.610317938182,2.0299396125947307
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",1.90412,0.8037766964599999,2.049512438748081
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",2.9021,0.729750099944,2.3034889556010167
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",2.3167,0.917601075296,4.091203102977984
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",2.4837,0.90017714828,1.901596434109834
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",3.2209,0.7881723552150001,2.435056652290456
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",3.34714,0.675496421065,2.598536351448411
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",2.00604,0.6959735008519999,2.1302779856091814
"C[C@H]1C[C@@H]1C(=O)Nc1sc2c(c1C#N)CCC2
",2.70298,0.867976990779,3.068287828146341
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",1.90872,0.778216459514,2.2003248625502696
"CC(C)(C)OC(=O)N1C[C@@H](CO)C[C@@H](F)C1
",1.5738,0.754385320985,3.2617954873777557
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",2.3862,0.7219077235100001,2.779203662615213
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",3.0861,0.80103241484,4.132783842152424
"COc1cc([C@H]2Nc3c(C(C)C)cccc3[C@@H]3C=CC[C@@H]23)ccc1OC(C)=O
",5.5704,0.418676175098,3.4695229367448084
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",-0.3208,0.6748882030969999,3.2282583935291917
"O=C([O-])c1ccc(S(=O)(=O)Cc2cnoc2)c(F)c1
",0.1511,0.812388033101,3.1522643281399017
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",0.7188,0.792655457385,4.247634293829187
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",4.26956,0.492731342011,2.901487803807948
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",1.8208,0.848258367517,5.053499994827041
"O=c1c2ccccc2ncn1Cc1noc(-c2ccsc2)n1
",2.5563,0.580006342761,2.345472706299184
"CS(=O)(=O)N1CCC([NH2+][C@H]2CC[C@H]3CCCC[C@@H]3C2)CC1
",1.3327,0.863615263919,4.375804377655502
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",0.12648,0.776076154611,2.515800670395405
"C[C@H](OC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(N)=O
",3.0715,0.732412501503,2.3670028785245734
"Cc1ccc(CN2CCSc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1
",4.01612,0.817925464446,2.7163332197096697
"O=C(NCC#CCN1CCc2ccccc2C1)c1nc2ccccc2s1
",3.0878,0.720432092288,2.520643075877248
"CCNC(=O)[C@H](C)n1ccnc1C(N)=S
",0.2144,0.737877958968,3.2812642666463514
"C[C@@H](O)C[C@H]1CCCN1C(=O)CC1CC1
",1.5484,0.773204207714,3.0985659255264513
"C[NH2+]CC(=O)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1
",-0.2729,0.697731040501,3.086902845197682
"O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)OCO2
",4.1289,0.682225481385,2.2834961426215483
"CCn1nc(C)cc1C(=O)N1CC=C(c2cccc(C)c2)CC1
",3.4493400000000003,0.852300551343,2.3855643883584503
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",3.39212,0.716381283264,2.8780358019881493
"O=C1CN(c2nc(-c3ccccc3)c3ccccc3n2)c2ccccc2N1
",4.387,0.5566339337430001,2.2262659618380205
"CCOCC(=O)N1CCC2(CC1)CC(=O)N(CCCc1ccccc1)C2
",2.4968,0.751599283365,2.847911637306096
"CCC[C@H](C)/C([O-])=N/S(=O)(=O)c1ccc(C)c(C)c1
",2.1871400000000003,0.6155901558429999,3.2357704759823376
"Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
",3.91686,0.608050781384,2.2702613953755524
"Cc1[nH+]cn(C[C@@H](C)[NH2+][C@@H](C)[C@H](O)c2ccc(Br)cc2)c1C
",1.75554,0.8082031683069999,5.0266571913331655
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccc(OCc2ccccc2)cc1
",2.7568,0.7939166054100001,2.7252117819668107
"CC1(C)CCCN1C(=O)c1ccc([N+](=O)[O-])cc1
",2.6094,0.594875031953,2.161016367907143
"NC(=O)CONC(=O)COc1cc(F)ccc1F
",-0.1233,0.7191355409669999,2.3373400727737046
"COCCCNC(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
",3.1422,0.815903925174,2.4870368173679456
"CCc1nn(C)c(N2CCC(c3nncn3C)CC2)c1[N+](=O)[O-]
",1.4032,0.630829283112,2.880980638358448
"Cc1nc(N2CC[NH+](C)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
",1.4592200000000002,0.8730655801980001,4.041248406128093
"COc1cc(OC)c(NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)cc1Cl
",1.7579,0.735361615772,3.303584303496364
"COc1ccccc1C[NH+]1CCCC[C@@H]1CN1CCCC1=O
",1.255,0.898743141265,4.085664084875521
"CC[C@@H](C)NC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)C(C)C)CC1
",2.6558,0.744734836193,3.117971607666078
"CCCn1nnnc1NCc1c(Cl)cccc1Cl
",3.002,0.908057132768,2.333986466715896
"COCCN(C(=O)NCCC1CC1)[C@H]1CCS(=O)(=O)C1
",0.6316,0.762135651918,2.9522804047723348
"FC(F)c1nnc(N2CCC[C@@H](c3[nH]cc(-c4ccccc4)[nH+]3)C2)s1
",3.6689,0.7496032920029999,3.980759997296212
"C#C[C@@]1(O)CCCC2=C/C(=N/O)CC[C@@]21C
",2.0913,0.373719786618,4.393679303561571
"C#CCN1CCN(C(=O)N[C@@H](Cc2cccc(OC)c2)C2CC2)CC1
",1.9767,0.809247019982,2.8857439062292616
"CC(C)NC(=O)CCNC(=O)N1c2ccccc2C[C@@H]1C
",2.0619,0.894997838433,2.5564225534204934
"O=C([O-])CCCCN1C(=O)CCc2cc([N+](=O)[O-])ccc21
",0.7942,0.444857167641,2.667692161546228
"C[NH+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cccc2cn[nH]c12
",-1.1191,0.6780224540909999,4.248555474775023
"CN(c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccccc1
",3.5352,0.661435599871,2.0366865550995503
"O=C(Nc1ccc(F)c(F)c1)c1cccc(Cl)c1Cl
",4.5239,0.829678846019,1.7176217245896055
"CC(C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
",-1.2697,0.7074494445489999,3.6971562011906567
"CCOc1cccnc1C(=O)O[C@@H](C)c1cccc(OC)c1
",3.4069,0.7499077105140001,2.5120088102401112
"Cc1ccsc1C(=O)[C@@H]1CCCN(C(=O)NCCc2ccccc2)C1
",3.90352,0.7988516133470001,2.5941581532498468
"CCNC(=O)c1cccc(CNCc2cnc(-c3cccnc3)s2)c1
",3.2446,0.6739835914,2.231071046503301
"O=C1CO[C@H]2CN(Cc3[nH]cc[nH+]3)C[C@H]2N1CC1CCCCC1
",0.8207,0.90796561828,4.487834587201059
"CSc1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccccc3)nc12
",4.2108,0.571293155814,2.272854853289024
"Cc1ccc(N2CCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2)nn1
",2.65332,0.674433675962,2.3926311504142834
"O=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C/c1ccc([N+](=O)[O-])cc1
",3.3216,0.334154997761,2.5447727327069045
"C=CCN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC1=S
",3.6354,0.26799473082,2.450924592092088
"CCOC(=O)N1CCN(C(=O)c2csc(Nc3ccccc3)n2)CC1
",2.801,0.901693303723,2.0490781592535647
"COc1ccc(N)c(C(=O)N[C@H](C)CCCO)c1
",1.1682,0.6717168800419999,2.4316739129238325
"Cc1cccc(C(=O)NCc2cccc(NC(=O)[C@H]3CCCO3)c2)c1
",3.04252,0.870473183281,2.330606230172924
"Cc1cccc(C)c1OCCNC(=O)c1ccc([S@](=O)C(C)C)cc1
",3.62824,0.7483672854889999,2.7087803940525226
"CC[C@@H](CSC)N(C)C(=O)/C=C/c1c(Cl)nc2ccccn12
",3.6009,0.7367285447409999,3.4663878404642503
"Clc1ncc(CNc2ccc(-n3cccn3)cc2)s1
",3.5943,0.778329435629,2.339905536931111
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",1.2444,0.7494582714219999,3.337393943405437
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"CC(=O)Nc1ccc(C)cc1C1SCCS1
",3.43202,0.857069703994,2.5442992445791006
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",2.4633,0.37355543849,3.2458254609421555
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",5.459,0.34837537539200003,2.4125280646288894
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",4.52762,0.7079767720379999,2.0615542735652195
"C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl
",0.7157,0.462005194318,3.091996014769517
"Cc1cc(OC(=O)[C@H](C)Cl)cc2c1C(=O)/C(=C/c1ccc(Cl)cc1)O2
",4.79732,0.319184239487,3.00326601278162
"Cc1ccc(NC(=O)CN2C[C@H](C)OC[C@@H]2C)c([N+](=O)[O-])c1
",1.95092,0.682432731428,3.0000620175678288
"CCC[NH2+][C@@H](CC)c1ccn(C[C@@H](C)O)c1
",1.2934,0.729493830987,4.832243639225906
"CC(C)(C)C(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1
",-0.1579,0.776466540921,2.784120014443875
"c1ccc2c(c1)CC[C@H]2c1noc(C[C@H]2C[NH2+]CCO2)n1
",0.6524,0.915952697817,4.236993929164889
"COc1ccc(OCc2nc(N)cc(SCC(=O)[O-])n2)cc1
",0.4884,0.591204054959,2.7057665333654177
"Cc1cc(C(=O)N2CCN(Cc3cc(C)n(-c4nccs4)c3C)CC2)on1
",2.80506,0.686427227684,2.6269749128869715
"C[NH2+][C@H]([C@H]1CCOC2(CCCC2)C1)C(C)(C)[NH+](C)C
",0.2107,0.7702504779530001,5.629569313878203
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",1.4488,0.774797019208,2.793668417372764
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",5.3805,0.468996176258,3.343087453164726
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",3.85664,0.4683217123899999,2.753461939266268
"O=C(/C=C/c1ccc2c(c1)OCO2)NCC#CCOc1ccccc1F
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",3.01912,0.875367312327,3.0919800198933665
"COc1ccc(NC(=O)Nc2cccc(-c3noc(-c4cccs4)n3)c2)cc1OC
",5.1263,0.429553872919,2.1439663404304987
"CC[C@H]1C[NH+](CC(C)(C)C)Cc2cc(OC)ccc2O1
",2.2972,0.918160757947,4.242395015213068
"COc1ccc(CCNc2nc(Cl)ncc2F)cc1
",2.9323,0.8485743064,2.040818174293749
"N#Cc1cccc(Oc2ccccc2)c1
",3.3505800000000003,0.721985557612,1.5545170348878337
"O=C(NC[C@@H](CCO)c1ccccc1)Nc1cccc(-c2ncon2)c1
",3.0243,0.600150190575,2.8748272972251265
"C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cnc(N3CCOCC3)nc2)C1
",-1.5752,0.723332776727,3.726084534614962
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",3.78032,0.507573596047,2.919125545730667
"O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCCc2cccc(F)c21
",4.1736,0.604344501986,2.4314087553602888
"CCN1CC[NH+](C[C@H](C)CNC(=O)NC2(c3ccccc3)CCC2)CC1
",1.2215,0.693901020777,3.9629597953102538
"CN(C)c1ccc(C[NH+](Cc2ccco2)C[C@H]2CCCO2)cc1
",2.1097,0.852000971283,3.998489294434124
"c1cncc(C2=Nc3ncnn3[C@@H](c3cccs3)C2)c1
",2.8485,0.720218114169,3.1289780970800267
"C[C@H](Cn1cccn1)OC(=O)COc1ccc(Cl)c(Cl)c1
",3.2006,0.752505453587,2.7603855440242797
"C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O
",3.2084,0.816831495305,2.453319677248025
"N#Cc1cc2c(nc1NC(=O)[C@H]1CC1(Cl)Cl)CCC2
",2.57428,0.850982749309,3.3033913635563033
"CS(=O)(=O)c1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1
",1.93,0.543993047007,3.466318961030874
"COc1ccc(C(=O)[C@H]2CCCN(c3ncnc4[nH]ccc34)C2)cc1OC
",3.0744,0.6907988479739999,2.795565127431937
"Cc1cc(Cl)ccc1OCC(=O)N1CC[NH+]=Cc2cc([N+](=O)[O-])ccc21
",1.48172,0.654769946523,3.135480490517401
"Cc1sc2nc(CCC(=O)N(C)CC(N)=O)[nH]c(=O)c2c1C
",0.47774,0.851018055378,2.5162946740055308
"Cc1ccc(NC(=O)c2ccccc2C)c(Nc2ccco2)c1
",4.89234,0.6899638830310001,2.1703985142325752
"CC1(C)CCCC[C@@]1(O)C[C@H]1CCCc2ccccc21
",4.8279,0.781650384287,3.410916075205707
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",3.0210000000000004,0.798038205044,3.9731843244404015
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",0.6994199999999999,0.8949636039100001,4.694569140838462
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",1.91048,0.7822282086810001,2.831552627416343
"Cc1cccc(C2(O)[C@H]3CCCC[C@H]32)c1C
",3.31104,0.749800669321,3.399960771033204
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",4.1476,0.679014548907,2.002843626677798
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"CCO[C@@H]1C[C@H](NC(=O)c2c(C)c(C)n[nH]c2=O)C1(CC)CC
",2.10034,0.8435791303839999,3.7740553068040352
"O=C([O-])c1c(-c2ccc(Cl)cc2)noc1CO[C@@H]1CCCCO1
",2.4017,0.833397062538,3.294552634102983
"O=C(NCCn1ncccc1=O)c1cc(C2CC2)on1
",0.5387,0.87581875214,2.471080167861073
"C[C@@H]([NH3+])c1ccc(N2CCCc3ccccc32)cc1O
",2.7794,0.8752941375159999,3.0747848582136315
"CCOc1ccccc1Nc1nc(Br)cs1
",4.0479,0.8909223229719999,2.172266535549001
"O=C(NC[C@@]1(O)CCSC1)c1cccn1CCc1ccccc1
",2.3286,0.8557138209180001,3.0911216039391167
"C#CCNCC(=O)N1CCC[C@H](CNS(N)(=O)=O)C1
",-1.7591,0.4221535535230001,3.1986425469882547
"O[C@H](c1cnccn1)[C@@H]1CCOC2(CCOCC2)C1
",1.4858,0.884891003948,4.1873179825172535
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",3.5227,0.877985103742,4.0630411084583455
"CCC1(CC)C[NH+]([C@H]2CCCCC[C@H]2[NH3+])C1
",0.6345,0.674116353054,5.1916300028622695
"CCC(C)(C)N(C)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
",3.255,0.463183980672,2.4709491771040657
"COc1ccc([C@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCO)cc1OC
",2.9904,0.549982615603,2.970994136624583
"CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1cccc(F)c1
",3.252,0.837299727827,2.745696410026433
"CC(C)[C@@H](NC(=O)N1CCC(OCc2ccc(F)cc2)CC1)c1ccccn1
",4.3086,0.772856097588,2.774550807889714
"O=C(c1ccc(F)cc1)N(C[C@@H]1CCCO1)c1nc2ccc(F)cc2s1
",4.4003,0.650790387455,2.636294406536866
"Cc1ccc(-c2cc(C(=O)N[C@H]3CC(=O)N(c4ccccc4)C3)[nH]n2)o1
",2.51342,0.755237754781,2.836411944998405
"CNC(=O)NC(=O)[C@H](C)Oc1ccc(S(C)(=O)=O)cc1
",0.313,0.852399489755,2.392678953393524
"COc1ccc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)nc12
",2.79692,0.6450686918190001,3.347681143824317
"C[C@@H](C(=O)Nc1cncc(-c2nnc([S-])n2C)c1)[NH+](C)C
",-0.7456,0.7600703636589999,4.406808229813066
"C[C@](NC(=O)Cc1csc(N)n1)(C(=O)[O-])C(F)(F)F
",-0.5451,0.806490926083,3.707587493250783
"Cc1nc2ccc(N(C)C(=O)[C@H]3C[C@H]3c3ccc(F)cc3F)cc2s1
",4.64942,0.652531388083,3.2063980284258453
"C[C@@H]1CN(C(=O)CSCC(F)(F)F)[C@H]1c1ccccc1
",3.5015,0.829149869701,3.3510199103179628
"Cc1ccc(-c2noc(CN(C)C(=O)c3cc(C)ccc3C)n2)cc1
",3.93406,0.700133679834,2.0563466207920267
"COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)c1
",4.203,0.553049279101,2.6356118262796464
"CN(C)c1cccc(C(=O)NC[C@@]2(O)CCc3ccccc3C2)c1
",2.4024,0.90817968486,2.744823205226119
"C[C@@]([NH3+])(c1ccc(Br)cc1)[C@H]1CCOC2(CCC2)C1
",3.2555,0.875774624112,4.359095522430172
"CCc1ccc(OCc2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)s2)cc1
",4.57412,0.600643466407,2.370941546253606
"CC[C@@H](C)NC(=O)Nc1cccc(I)c1
",3.2112,0.813193963516,2.3405551390666144
"CC(=O)NCCCSCC(=O)c1c[nH]c2ccccc12
",2.61,0.606667766219,2.19438300186917
"CCCN1C(=O)CCc2cc(NC(=O)CCc3ccc(F)cc3)ccc21
",4.0862,0.8178457999330001,2.0138999676341385
"O=S(=O)(NCc1cccnc1-n1cccn1)c1cccs1
",1.8073,0.7830149348469999,2.383938954606192
"CCc1ccccc1NC(=O)NCCc1csc2c1CCCC2
",4.5535,0.793677431966,2.2939776604594844
"N#CC1(C2(O)CCCCCC2)CCCCC1
",3.54578,0.671814580845,3.0739250639770948
"N#CC(C#N)=Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1
",2.91776,0.624581852235,2.266261666464958
"CS(=O)(=O)Nc1ccccc1C(=O)NCCC12CC3CC(CC(C3)C1)C2
",3.3944,0.7831771754379999,3.4833694538873363
"O=C(NCCc1ccco1)c1cc(C2CC2)[nH]n1
",1.8526,0.8496492288680001,2.3745346567611456
"CCc1ccc(C(=O)/C=C/c2cn(C)nc2CC)s1
",3.5025,0.603635344691,2.7882149812603654
"O=S(=O)(c1ccc(Cl)cc1)N1CN(C[C@@H]2CCCO2)c2nc3ccccc3nc21
",3.435,0.617652446033,2.9892119484845416
"CCn1c(=O)n(C[C@@H](O)COc2ccc(Br)cc2)c2ccccc21
",3.0253,0.6953654742859999,2.5303442459501007
"Cn1cc(CCNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1
",0.3446,0.8340888996060001,2.135631049494449
"C[C@@H](OC[C@H]1CCCCO1)C(=O)Nc1sc(-c2ccccc2)cc1C#N
",4.19948,0.794460101919,3.1734576883062697
"COc1ccc([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
",3.0944,0.670776565114,2.0828710687114125
"COc1ccc(/C=C(/NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2)cc1
",4.013,0.330577606801,2.0303154168891098
"N#C[C@H](NC(=O)[C@@H]1CCCS1)c1ccc(Cl)cc1
",2.91648,0.918171402742,3.305244855603755
"COc1ccc(N2CCC(NC(=O)N(C)Cc3ccccc3)CC2)cc1
",3.5056,0.8744081297399999,1.8951993356175088
"CC(C)(C(=O)NC[C@]1(O)CCSC1)c1cccc(F)c1
",2.0875,0.898222504706,3.311520125052056
"CC(=O)N1CCC([NH+]2CC[C@H](c3nc4cc(F)ccc4o3)C2)CC1
",1.35,0.913031641992,4.295977952665403
"CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccccc12
",2.8302,0.7674241018100001,2.750428441041404
"Cc1cccc([C@H](CCl)[C@H]2CCS(=O)(=O)C2)c1
",2.75212,0.7889162279180001,3.3602177790465038
"Cc1cccnc1C[NH2+][C@H]1CCCc2cccnc21
",1.92602,0.914417858842,3.749468223235085
"C#CCOc1ccc(CC[NH2+][C@H](C)c2nc3ccccc3n2C)cc1
",2.4524,0.674348682,3.4653389224806155
"COc1ccc(-n2ncc(C(=O)[O-])n2)nn1
",-1.5706,0.651383249197,3.2638807830406384
"COCCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2ccccc21
",3.9686,0.593989958186,2.6135419476645723
"COc1ccccc1C(=O)N1CCC(Cc2nn(C)cc2C(=O)NCc2ccccn2)CC1
",2.8486,0.5973062148089999,2.4940416931714005
"Cc1cn2c(CN(C)C(=O)c3cc(C(N)=O)c[nH]3)c(C)nc2s1
",1.7118400000000005,0.767424978269,2.9788101026441645
"COc1cccc([C@H](O)[C@@H](C)c2ccccn2)c1OC
",2.9359,0.901489739841,2.8991831370911907
"CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1Cc1ccco1
",4.23596,0.644138331621,2.422994158049276
"CCn1c(=O)c(C)nc2cc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)ccc21
",3.13872,0.492183623264,2.9220370132485467
"CC(C)CCC(=O)N1CCN(c2ccccc2O)CC1
",2.477,0.917769199456,1.9133916195672624
"Cc1ccccc1-c1cccc(CN2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)c1
",3.03452,0.826399657174,2.9757671806534898
"COC(=O)[C@H](N)c1cccs1
",0.9209,0.683128670946,2.829155714908895
"Cc1ncc(C[NH2+]CC2CC[NH+](C[C@H](C)O)CC2)s1
",-0.80938,0.67005763173,5.498295604187465
"O=C(CCCn1ccnn1)Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1
",2.3793,0.8053133625300001,3.0648456815945937
"Cn1nc(COc2ccccc2)c2c1CCN(C(=O)NC[C@H]1CCCO1)C2
",2.2458,0.878559071469,2.9072313696609817
"COc1ccc([C@@H](O)C[NH2+]C[C@H]2CCC[C@H](C)C2)cc1OC
",2.1269,0.814181177857,3.910779871233912
"COc1ccc(OC)c(/C=C/C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1
",4.4376,0.525039653837,2.162418648122806
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)/C=C/c1cccc(Br)c1
",1.4492,0.792581163785,3.6370386515767037
"CN(C)S(=O)(=O)N1CCN(c2snc(Cl)c2C#N)CC1
",0.59658,0.822752230897,2.92154912872477
"CCOC(=O)c1c(SCC(=O)N2CCc3ccccc32)nc(=O)[nH]c1C
",1.93642,0.491950215589,2.4278737465764118
"Cc1cnn([C@H](C)C2CC2)c1NC(=O)c1ccc(-c2ncn[nH]2)cc1
",3.19992,0.737486239745,3.0700498650591648
"Cc1ccc(F)cc1NC(=O)[C@H](C)[NH+]1CCC(CS(N)(=O)=O)CC1
",0.04452,0.713306428097,3.96565256129991
"C#CCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
",2.3888,0.369109489387,2.63909126094638
"CC1(C)COCCN1C(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-0.942,0.685889654323,3.697553411765342
"CCOC(=O)C1(C(C)C)CCN(C(=O)OC(C)(C)C)CC1
",3.2228,0.739193370539,2.570293410641959
"COC[C@@H](C)O[C@H]1CCC[C@H]([NH3+])C1
",0.591,0.7148859231720001,4.476249738001392
"CCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
",1.1028,0.812999205809,2.1813523584865298
"CC(C)C(=O)NCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",2.0806,0.7457769671529999,2.4256864065368653
"CC[NH2+][C@H](C1=CCCCC1)c1ccccc1SC
",3.5333,0.619330417447,3.948250153716008
"C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)C1=O
",5.4295800000000005,0.18899712744,2.7548581187333845
"CSc1ccc(-c2noc(CN3C(=O)COc4cc(Cl)ccc43)n2)cc1
",4.0375,0.606470231025,2.399138412540584
"O=C([O-])c1cccn1CC(=O)N1CC[C@H]2CCCC[C@H]2C1
",0.8903,0.842464948477,3.4509984346593927
"COC[C@](C)(NC(=O)c1ccc2ccccc2c1)C(=O)OC
",2.1477,0.8624940121979999,2.5875792654327228
"Cc1cscc1CNS(=O)(=O)c1ccccc1C#CCO
",1.87882,0.8504615362919999,2.722450139336992
"C=CCN(CC=C)C[C@@H](O)C[NH3+]
",-0.7368,0.518080901704,4.3195052092502735
"N#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)Nc1ccc(SC(F)F)cc1
",4.38358,0.412570852203,2.3911618631338296
"NC(=O)NC(=O)CSc1ccc(F)c(F)c1
",1.2518,0.7975811332449999,2.0589563465469
"Brc1ccc(C[C@H]2CCC[NH2+]2)cc1
",1.7174,0.817766417277,3.984968731859359
"CCc1ncc(CN(C)C(=O)NC2CCC(C)CC2)s1
",3.4256,0.905703621247,2.5327721140727557
"CC(C)(C)c1ccccc1O[C@@H]1O[C@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H](O)[C@@H]1O
",2.5168,0.8309855857189999,4.000969972024175
"CCOc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
",3.9414,0.703031405612,1.7401291185406187
"Cc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cn1
",3.43462,0.318273026816,2.2078159510021216
"O=C(c1ccc(Br)cc1)N1CCC(Oc2cnc3ccccc3n2)CC1
",4.0759,0.626808193461,2.141238396346252
"C[C@@H](C(=O)NCc1cccs1)S(=O)(=O)Cc1nc(-c2cccs2)no1
",2.4793,0.6564762867689999,3.027986809804561
"CCc1nnc([C@@H](C)SCc2ccc(OC(C)C)cc2)o1
",4.4136,0.725411766795,2.8749542532811247
"C[C@@H](CCCO)NC(=O)[C@@H](C[NH3+])c1ccccc1
",0.2893,0.666432669816,3.364623624834524
"Cc1csc([C@H](C#N)C(=O)Cn2c(=O)[nH]c3ccccc32)n1
",1.971,0.801287914707,3.0973482643344035
"COc1cc(N)ccc1NC(=O)c1cccnc1C
",2.23312,0.8285766226890001,1.8803226735680576
"Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F
",1.2046,0.852328112147,2.326523118299608
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccon2)cc1
",1.8554,0.910742553377,2.631798751163558
"Cc1cc(SCc2nccn2C(F)F)ccc1N
",3.46112,0.667862747308,2.621861579838068
"CC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1ccc(Br)cc1
",4.3474,0.779187705613,2.200407988123961
"NC(=O)C[C@@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-]
",-2.0974,0.575216017632,2.7729266750773607
"COc1ccc(C[C@H](C)CN(C)C(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)cc1
",3.4728,0.8265967679809999,3.644177561995445
"[NH3+]NCc1ccc(Cl)nc1
",-0.0185,0.483443381554,3.1968885974447434
"c1ccc2c(c1)SCCC[C@H]2[NH2+]CC1(N2CCCCC2)CCOCC1
",3.2121,0.8791969689929999,3.917853999403693
"Cc1cc(N2CC[NH+](C)CC2)n2nc(-c3ccc(Cl)cc3)c(C)c2n1
",2.00124,0.766793686438,3.4394354181918105
"O=C([O-])c1cccc2c1N[C@H](c1ccccc1Br)[C@H]1CC=C[C@H]21
",3.6391,0.801292637996,3.779492767959404
"C[C@@H]1C(=O)O[C@@H]([C@@H]2CCC[C@H](CCC(=O)[O-])O2)[C@H]1O
",-0.6234,0.7132575447689999,4.427704520978793
"CC(C)[C@H](NS(=O)(=O)CCC(=O)[O-])c1ccccc1
",0.4431,0.8035474654279999,3.0542207927244203
"CNc1ccc2nc(CC[NH+](C)C)[nH]c2n1
",-0.3134,0.685458700449,3.851788475348332
"Cc1ccc([C@](C)([NH3+])c2cscc2Br)cc1F
",3.4635199999999995,0.859941240954,3.769200756438845
"CCSc1cc(C)nc2c(-c3ccccc3)cnn12
",3.81672,0.518218443321,2.3225096428252168
"O=C(c1cccc(Cl)c1)N(CCS(=O)(=O)N1CCNCC1)C[C@@H]1CCCO1
",1.1962,0.732278360512,2.9524532085815562
"Cc1ccccc1NC(=O)CSc1ncnc2ccccc12
",3.66902,0.574073574552,1.8154603764175263
"Cc1cc(C)c(NC(=O)CCCOc2ccc(Cl)cc2)c(C)c1
",5.06296,0.720449148789,1.7733445806661423
"CC(=O)Nc1cc(NC(=O)N[C@@H](c2ccccc2C)C(C)(C)C)ccc1F
",5.00142,0.6780885473430001,2.664713332019762
"C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(C)no2)c1
",0.54182,0.792490924653,2.525509233605419
"O=C(NCc1coc(-c2ccccc2)n1)[C@H]1SCCc2sccc21
",4.0499,0.738229453476,3.208483003836788
"N[C@H](c1cc(F)cc(Br)c1)c1ccc(Cl)s1
",4.3512,0.837646294911,2.897438259554404
"CCOC(=O)C1=C(C)Nc2nc(SCC)nn2[C@@H]1c1ccccc1C
",3.55052,0.635561649503,3.2360329884146832
"O=S(=O)(/N=C(\[O-])C1(c2ccc(F)cc2)CCOCC1)C1CCCC1
",1.9051,0.6147659383780001,3.1887769216370767
"CC(C)(C)C(=O)NNC(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",1.0936,0.7328617751369999,3.369426833840764
"CC1(C)C[NH+](C[C@H]2CCCN(S(C)(=O)=O)C2)C1(C)C
",0.3613,0.833250072642,4.4669860654440505
"Cc1cc(N2CCCCS2(=O)=O)ccc1S(=O)(=O)NC[C@H]1CCCO1
",1.38232,0.8313891251440001,3.0005732081949024
"O=S(=O)([N-]c1ccc(Oc2ccc(F)cc2)nc1)c1cccs1
",4.4686,0.651767492635,3.0844796331136934
"O=C(Nc1ccc(OC(F)F)cc1OC(F)F)[C@H]1C[C@H]2CC[C@@H]1O2
",3.3954,0.784278532129,4.271760912754009
"CC1=C(COC(=O)C2=c3ccccc3=[NH+]C(=O)C2)[C@@H](C)ON1
",-1.7917,0.684560760139,4.587323946716538
"O=C(Nc1ccnn1Cc1cccs1)C1CCCC1
",3.1216,0.919371860584,2.198971470997046
"CCCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C)cc2Br)C1
",3.46302,0.6868553593719999,2.9950263671459485
"O=C(C[C@@H](O)c1cccc(F)c1)N(Cc1ccc(O)cc1)Cc1ccco1
",3.7768,0.644962947507,2.693265795994144
"COc1ccc(CCCC(=O)N2C[C@@H](C)OCC2(C)C)c(OC)c1
",3.0524,0.7923445296989999,2.963369441342945
"C[C@H](OC(=O)c1cnn(-c2cccc(Cl)c2)c1)c1ccccn1
",3.8387,0.661698339854,2.7269568299071807
"CC1=C(C(=O)[O-])[C@H](c2ccc(Cl)cc2)n2ncnc2N1
",0.9703,0.903404872792,3.551084525651456
"O=C(c1ccc(I)o1)N1CCCCC1
",2.5103,0.746088900119,2.190177893384448
"CC(C)Oc1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1
",5.009,0.425332884936,2.075953734065793
"CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccccc1[N+](=O)[O-]
",3.8346,0.6632402162259999,2.8440615938931937
"Cc1cc(N2CC[NH+](CC(=O)N[C@H]3CCCC[C@H]3C)CC2)nc(C(C)C)[nH+]1
",0.72732,0.811091934372,4.992215108049051
"O=C(c1cn(Cc2ccccc2)nc1OCc1ccccc1)N1CCCCC1
",4.1365,0.62570424579,2.0281473036988094
"CCOc1cc(CNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)ccc1OC
",3.56642,0.639682309887,2.1101980023062854
"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc(C2CC2)on1
",4.131,0.81653704028,2.3079523737478187
"COc1cc(C[NH2+]Cc2cccc(C)c2)ccn1
",1.66222,0.874317299442,3.0910305147493107
"COCc1[nH]nc2c1[C@H](c1c(F)cccc1Cl)C(C#N)=C(N)O2
",2.56678,0.896747656498,3.3000197669701152
"CCN(CC(C)(C)C[NH3+])[C@@H]1CCN(C)C1=O
",-0.1929,0.731948635628,4.130479018795164
"Cc1cccc(N2CCN(c3nc4ccc(C)cc4n4cnnc34)C[C@@H]2C)c1
",3.60944,0.524322941074,3.012454205325612
"CC1CCN(C(=O)CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
",2.5582,0.729618158406,2.2035591926072517
"CCC[C@@H](C)C[C@H](C(=O)[O-])c1ccccc1C
",2.65482,0.754729314942,3.330033804094537
"CC[C@@H](C)NC(=O)CNc1cccc(C(C)=O)c1
",2.2158,0.7608990988750001,2.249506565985058
"Cc1nn([C@H]2CCC[C@](CO)([NH2+]C3CC3)C2)c(C)c1Cl
",1.72534,0.896131418322,4.616087602625655
"C[NH2+]CC1CC(OC(=O)Nc2ccc(Cl)cc2)C1
",1.8603,0.882348812298,2.9596163490688383
"O=C(Cc1noc2ccccc12)Nc1ccc2cc([N+](=O)[O-])ccc2n1
",3.4654,0.436750701279,2.302390720232891
"CC(/C=N/NC(=O)COc1cccc(C(F)(F)F)c1)=C\c1ccccc1
",4.2897,0.5903482483910001,2.260602724447855
"O=C(Cc1csc(-c2cccs2)n1)N1CCC[C@H](O)C1
",2.3974,0.947396288563,2.773772447212652
"C[NH2+][C@@H](C(C)C)[C@H](CC(C)C)c1ccccc1
",3.0341,0.770313553647,3.7354190883754734
"CCc1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1
",2.3847,0.662405769772,3.9394722860933937
"CCSC(=C(C#N)C#N)c1cc2c([nH]1)CCCC2
",3.40486,0.827028440467,3.4389204033674794
"CCc1c(Cl)nc([C@H]2CSCCO2)nc1Cl
",3.1503,0.7682076780339999,3.7235807770369216
"Cc1ccc([C@@](C)(O)CNC(=O)C(=O)Nc2c(F)cc(F)cc2F)o1
",1.96772,0.7346579197959999,3.200147418462248
"CC(C)[C@H](CNC(=O)C(=O)Nc1c(F)cccc1F)N1CC[NH+](C)CC1
",-0.1256,0.653919597864,3.8152920403396817
"CSCC[C@@H]1NC(=S)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
",3.1873,0.656620486783,3.1596519822130262
"CC[C@H](C)NC(=O)CC[NH2+]Cc1cc(C)cc(C)c1
",1.6716400000000002,0.7282161445569999,3.561486333970503
"Cc1cccc(CS(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)c1
",3.39062,0.823110093909,2.6995043070960008
"CCC[C@@H](C)NC(=O)COc1ccc(CC)cc1
",2.9326,0.799350380195,2.1172634199881983
"CO[C@@H]1CCCC[C@H]1NC(=O)N1CCC(CC[NH+](C)C)CC1
",0.9002,0.8042459104530001,3.929007625508275
"C[C@@H](O)CCNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",1.8272,0.781328378502,4.863758750124732
"COc1ccc([C@H](C)NCCc2ccncc2C)cc1OC
",3.30052,0.836997427492,2.4992167506867613
"C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)[C@@H]1CCCO1
",2.5131,0.910509928053,3.3801286109744213
"COC(=O)Nc1cccc(NC(=O)c2nc(C)n[nH]2)c1
",1.54372,0.794165033166,2.409422663523305
"Cc1nc(NC[C@@H](C)Cn2cc[nH+]c2)nc(C)c1CC(C)C
",2.65574,0.852055201055,4.095361863162863
"Cc1cc(NC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)n(C)n1
",4.15086,0.705894306329,2.2082656711228856
"CCN(CC)C(=O)Cn1nc(C)c2cnn(-c3ccccc3)c2c1=O
",1.75902,0.7151717245829999,2.3212057416711467
"COC(=O)c1scc(C#N)c1NN=C(C#N)C#N
",1.22144,0.500281774146,3.4024003553482727
"O=C(CN1CCOCC1)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1
",4.2648,0.702434174782,3.548352311777073
"CC1(C)C[C@]2(CCO1)C[NH+]=C(N)N2C[C@H]1CCCO1
",-0.7959,0.720291374289,5.054963495337766
"Cc1nc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1C
",3.36384,0.7378633260100002,2.9395475291979887
"CSCC[C@H]1[NH+]=C(c2ccccc2)N(C2CC2)C1=[NH2+]
",-0.7289,0.777298995691,4.262293040084901
"CCn1c(CCNC(=O)c2ccccc2COC)n[nH]c1=S
",2.0794900000000003,0.769568199507,2.296034275300901
"CC1(C)CSC[C@@H](Nc2ccc(NC(=O)C3CC3)cc2)C1
",3.9787,0.853063158774,2.9311931059538736
"CN(C)c1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1S(=O)(=O)N(C)C
",0.7794,0.728972738265,3.1796422292135333
"CN(CCCOc1cccc(Cl)c1)Cc1nc2c(oc3ccccc32)c(=O)[nH]1
",4.2236,0.453626761262,2.4774554079105258
"N#Cc1cccc(S(=O)(=O)N2CC[NH+](CC3CC3)CC2)c1
",-0.14252,0.8683855837799999,3.5147833857515955
"CCCCOC(=O)c1ccc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)cc1
",4.433,0.30815787113800003,2.679676622321196
"C[C@@]1(C(=O)N2CCN3C(=O)NC[C@@H]3C2)COC[C@@H]1[NH3+]
",-2.1306,0.604703576122,4.567740426437255
"O=C1COc2ccc(S(=O)(=O)NCCc3cc(F)cc4c3OCOC4)cc2N1
",1.5441,0.785425728372,2.7279983138934334
"CC(C)NC(=O)Cc1csc(SCC(=O)c2cccs2)n1
",3.2467,0.610824828225,2.3809124600671097
"COc1cc(C2=N/C(=C\c3ccc(C)o3)C(=O)O2)ccc1OC(F)F
",3.54252,0.595482190044,2.5163831043085096
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1CSc1ncn[nH]1)C2
",1.425,0.7014072515270001,5.198713945322132
"N#C[C@H]1CN(c2cc[nH+]cc2Cl)CCO1
",0.8828799999999999,0.722758251997,4.6616025582384815
"CC(C)[C@@H]([NH3+])c1ccc2[nH]c(=O)oc2c1
",1.0601,0.7827737880490001,3.716623056515021
"CN(C)c1cc([C@H]2CCC[NH2+]C2)nc(CN(C)S(=O)(=O)c2ccc(F)cc2)n1
",0.9432,0.780678151411,3.8507467102565784
"COc1cc(C[NH+]2CC[C@H](CSC)C2)cc(Cl)c1OC
",2.125,0.872514859955,4.414632312915367
"CCC(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1
",0.6602,0.806518624357,1.9669482936838936
"CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=[NH+]\Cc1cccnc1
",1.5333,0.3780206855,3.262693194605255
"Cc1cc(C)cc([C@H](C)NC(=O)N2CCN(C(=O)c3ccncc3)CC2)c1
",2.9270400000000003,0.900273611752,2.5882361177776225
"CCc1cc(OCC(=O)NCc2ccc(C)cc2)nc(-c2ccc(F)cc2)n1
",3.84872,0.655869527975,2.1164344677395857
"[NH3+][C@@H](CCc1ccccc1)C[C@@H](O)c1ccccn1
",1.7484,0.834123084647,3.3685832682412515
"COc1ccccc1-c1n[nH]c(NC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)n1
",2.5642,0.6849175264640001,2.9918789814515723
"CC[C@](C)([NH3+])c1nc(-c2ccccc2)nn1C
",1.3492,0.875953217194,3.3576816003867562
"CC(C)Cc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1
",3.128,0.629929925837,2.7709075603830198
"Cc1ccc2nc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)sc2c1
",3.94272,0.849402496729,2.585670026159546
"Cc1nc(CC(=O)N2CCN(Cc3cscn3)CC2)cs1
",1.79492,0.867190227604,2.3974832169012728
"O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)n1cccn1
",-0.1444,0.6689638775010001,4.160377904960173
"Cc1ccc(OCn2ccc(C(=O)N[C@@H](C)c3cn(C)nc3C)n2)c(C)c1
",3.06936,0.717936557543,2.8983804173727648
"C[NH2+][C@H](C)CCN1CC[NH+]2CCC[C@@H]2C1
",-1.6789,0.607754095271,6.191946774059449
"Cc1n[nH]c(C)c1CC(=O)N1CCCC[C@@H]1C(=O)[O-]
",-0.29996,0.83977851486,3.2770490558639938
"Cc1ccccc1CSCC(=O)N/N=C/c1ccc(N(C)C)c(Br)c1
",4.20702,0.517993011845,2.337981346066752
"C[C@@H]1CN(c2ccc(CNC(=O)c3cccc(Oc4ccccc4)c3)c[nH+]2)CCO1
",3.4481,0.6690719496140001,3.3163454603009046
"Cc1cc(C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)ccc1Br
",0.30072,0.892806951312,4.989475884942091
"CCc1cc(NC(=O)C(=O)N2CCC[C@H]2c2ccccc2OC)n(C)n1
",2.2933,0.8545130893100001,2.8927192832491944
"COc1ccc(NC(=O)C(=O)N[C@@H](C)c2cc3ccccc3o2)cn1
",2.6523,0.710286192155,2.6759941770851667
"CC[C@@H]1c2ccccc2CCN1C(=O)CC1CN(C(=O)OC(C)(C)C)C1
",3.7794,0.801484641119,2.812594532214005
"CCn1/c(=N/C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2cc(F)ccc21
",3.4515,0.594574191513,3.0641773733036235
"O=C(c1ccccc1Cl)N1CCC[NH+](Cc2cnc3cnccn23)CC1
",1.3137,0.764574879154,3.8735977425692543
"NS(=O)(=O)c1cccc(S(=O)(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1
",1.2353,0.840781410175,2.6597594834599416
"O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)Nc1cccc(Br)c1
",0.6068,0.8358743339210001,4.263177660459482
"Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1
",2.13262,0.350418652636,2.2274379401678868
"CC[C@H](C)C[C@@H](CC)Nc1ccc(C)[nH+]c1C
",3.74424,0.775239860369,4.25404785091728
"O=C1CC(N=c2c3ccccc3[nH]c3ccccc23)=NN1c1ccccc1
",3.9722,0.499824381665,2.7065648079918674
"CC[C@H](C)[NH2+]C1[C@@H]2C[NH2+]C[C@H]12
",-1.4601,0.5299902196190001,6.908358307561494
"C[C@@H]1CCc2[nH]c3c(C(=O)NCc4ccc(N5CCC(O)CC5)c(F)c4)cccc3c2C1
",4.3229,0.547896965245,2.9843121377300115
"Cc1cnc(C(=O)NCCSC(F)(F)F)cn1
",1.7678200000000002,0.849088567683,2.5703501938806887
"Cc1csc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)n1
",4.45794,0.5551357558810001,2.299739643309815
"C[C@H](NC(=O)Cc1ccc[nH]1)c1ccc(-c2ccncc2)cc1
",3.4966,0.740778024833,2.6430414661664425
"[NH3+]CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
",1.2674,0.630351613596,2.9309435049174795
"COC(=O)c1cccc(CCNC(=O)Nc2cc(-c3nnco3)ccc2C)c1
",3.19582,0.626809454425,2.2565835062011264
"N#Cc1c(F)cccc1N1CCN(Cc2c[nH]nc2-c2cccs2)CC1
",3.4711800000000004,0.750395235979,2.7375448740790453
"Cc1c([O-])nc(CCNC(=O)c2c(Cl)nc3ccccn23)[nH]c1=O
",0.42552,0.7253717260100001,3.0540941128304313
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2cnc3ccccc32)C1
",-0.1667,0.8674337046080001,4.410980042817043
"Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccccc3)cccc2c1=O
",4.69842,0.542111623839,2.004335749790867
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",0.096,0.741483308968,4.492759496919437
"CC(C)C(=O)N[C@H](C)c1nc(-c2ccccc2)no1
",2.5698,0.913794406817,2.4479311145890144
"Cc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NC(C)C)o1
",4.074319999999998,0.647859041523,2.5532583549170984
"Cc1cc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCCC4=O)CC2)nn1C
",2.23582,0.78479916323,2.384335277994021
"O=C1CC[C@@]2(CCCN(c3cc(NCCO)ncn3)C2)CN1CC1CC1
",1.4998,0.808815829833,3.7237833236100712
"CS(=O)(=O)N[C@@H]1CCCC[C@@H]1Cc1ccccc1
",2.3371,0.910907397236,2.7184801497214046
"C[C@@H]1CCC[C@H](NC(=O)NCc2ccc(Cn3cncn3)cc2)[C@@H]1C
",2.9503,0.869966644316,3.142449685707668
"COc1cc([C@H](C)NC(=O)NCC(F)(F)F)ccc1OC1CCCC1
",3.9391,0.780513675473,2.694765678333459
"O=C(N/N=C/c1ccc(N2CCCCCC2)o1)c1cc2ccccc2o1
",4.1701,0.543549604099,2.424171347605519
"CCc1nn(C)c(OC)c1CNC(=O)N1CCC[C@H](C(=O)NC)C1
",0.6587,0.840860812404,3.0660638469373493
"CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)OC
",1.8764,0.486728690023,2.578916294489796
"C[C@@H](CNC(=O)N(C)CC[C@@H]1CCCC[NH+]1C)c1cccs1
",1.9503,0.829059111824,4.605972923343091
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(F)c(Cl)c1
",2.8372,0.863807643599,3.525768729794705
"CCOc1ccc(NC(=O)N2C(=O)CSc3ccccc32)c([N+](=O)[O-])c1
",3.6643,0.6306770452430001,2.43021431559643
"CCc1ccc(NC(=O)C[C@H]2CSc3nc4c(cnn4-c4ccc(C)cc4C)c(=O)n32)cc1
",4.4370400000000005,0.427243630596,3.0192179297380983
"CNC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)cc1
",3.1612,0.8258521681569999,2.4643135741619044
"CO[C@H]1[C@@H](C)[C@@H](COS(=O)(=O)[O-])O[C@@H](OC)[C@H]1OC
",-0.4994,0.496309040371,4.43455559790187
"C[NH+](CC(=O)NCc1ccc(C(C)(C)C)cc1)[C@H]1CCSC1
",1.6205,0.8714646672740001,3.991029205461902
"Cc1ccc([C@@](O)(CC(=O)N2CCc3ccccc3[C@H]2C)C(F)(F)F)o1
",3.87392,0.867066970389,3.4302164488696505
"COC(=O)Nc1ccccc1OCc1cccc(C(=O)N(C)C)c1
",3.1457,0.902880173802,1.8697395778132095
"Cc1cc(C)n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2n1
",1.81854,0.714007291705,2.5799962254303974
"CCNc1ncc(C(=O)NCC[NH+]2CCC[C@H](c3ccccc3)C2)cn1
",1.1007,0.705510227578,3.9831979879014123
"Cc1cc(OC[C@@H](O)C[NH2+]C2CCCC2)ccc1Cl
",1.89412,0.843186063431,3.661287911879773
"Cc1ccc(C(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c(C)c1
",2.38904,0.932646140843,2.9212981512585845
"Cn1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cn1
",3.703,0.68023873267,2.3637037070000524
"Cc1n[nH]c2cc(NC(=O)[C@H](C)C3CC3)ccc12
",2.85592,0.86404480125,2.86248557383435
"Cc1nc(NCCn2cc([N+](=O)[O-])cn2)ccc1I
",2.21142,0.494915651578,2.7010181742937487
"CCCc1nc(CS(=O)(=O)Cc2ccc(C#N)cc2)cs1
",3.08228,0.80979786213,2.414075171931517
"COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2C)c(OC)c1
",2.02262,0.760431690415,2.9969440015723485
"CN(C)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21
",3.6869,0.525347094415,2.5493663577805528
"CCC(=O)Nc1ccc(C)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)c1
",3.67242,0.854501995414,2.550876712121692
"CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21
",3.7743,0.685848817155,2.416334171881596
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)cc1
",1.6985,0.741942893213,2.106775346059017
"Cc1nccnc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
",2.17322,0.832494556436,2.9136823628142916
"CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1-c1ccccc1
",4.88482,0.768439186438,2.115008661978184
"CC[C@H](CSC)[NH+](C)CC(=O)Nc1ccccc1
",1.2814,0.789162143476,3.958654086372986
"O=C([O-])[C@@H]1CN(c2nc[nH+]c3c2CCC3)CCO1
",-1.6605,0.664590473067,4.709831218804765
"C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCOCC1
",1.7458,0.938080646479,2.4015131324344607
"CC1=C(C(=O)N(C)C)[C@@H](c2sc(C)nc2C)NC(=S)N1
",1.64094,0.8203494387190001,3.4142925963543367
"CSCC[C@@H]1O[C@@H](C)[C@@H](C)S1
",2.6060000000000003,0.6781303373980001,4.680668016597486
"O=C(N[C@@H]1CC=CCC1)c1cccc(Oc2cnccn2)c1
",3.1074,0.8690363509360001,2.8203201559167663
"N#CCCN(c1ccccc1)c1ccc(CO)cc1
",3.23068,0.8743757379970001,2.082009502965077
"Cc1cc(F)cc(C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1[N+](=O)[O-]
",2.66172,0.670397130136,2.999121726146832
"O=C(Nc1ccccc1)C(=O)N1CCN(C(=O)NC2CCCCC2)CC1
",1.8116,0.796828288999,2.0232522586944306
"CC(=O)Nc1ccc(N2C[C@H](C(=O)Nc3cc(C)ccn3)CC2=O)cc1
",2.34002,0.8844390880949999,2.5195350893608914
"Cc1cc(C)n2nc(CCCOC(=O)C=C3CCSCC3)nc2n1
",2.67034,0.46905371562,3.129400028070285
"Cc1nn(Cc2ccccc2)c(C)c1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
",4.23302,0.514988920036,2.18638514933647
"CC1CCC([NH+](C)[C@H]2CCC[C@]([NH3+])(C(=O)[O-])C2)CC1
",-1.247,0.7092198980609999,5.695899168203472
"C[C@H]1CCN(C(=O)NCCCOCC(F)(F)F)C[C@@H]1O
",1.3677,0.7617255710199999,3.2241349685930216
"CCc1nn(C)c(NC(=O)N2CCC[C@H](OC)C2)c1-c1ccc(F)cc1
",3.4313,0.889875545259,2.9258002105410803
"COC[C@@H]1CN(CN2CCCCC2=O)CCO1
",0.3036,0.727565802978,2.9614311912214535
"CN1CCN(C[C@H](C(N)=S)c2ccccc2)C(C)(C)C1=O
",1.6089,0.8662650669480001,3.1992972986389767
"O=C(c1sccc1-n1cnnn1)N1CCc2ccccc21
",1.9267,0.7290062181550001,2.4488267469830376
"CC(C)CCNC(=O)[C@@H](C)Br
",1.9321,0.727462664904,2.6805545061176868
"O=C(Nc1c(O)cccc1F)[C@H](O)c1ccccc1Cl
",2.8568,0.757045257767,2.58281718798912
"C[C@H](CC1CCCCC1)/C([O-])=N/S(=O)(=O)c1ccc([N+](=O)[O-])nc1
",2.0438,0.334472502303,3.5858652455387467
"C=C(C)C[C@@H]([NH3+])c1ccccc1OC
",1.9444,0.7313341520700001,3.3328617942633185
"Cc1ccccc1O[C@@H](C)CNC(=O)N[C@H](C)CS(C)(=O)=O
",1.49462,0.801853871314,2.9667254073983367
"O=C(NC1CCN(C(=O)/C=C/c2cccs2)CC1)Oc1ccccc1
",3.5409,0.832556534332,2.2465635649437665
"O=C1[NH+]=c2ccccc2=[NH+][C@@H]1CCC(=O)N1CCN(Cc2cccc3ccccc23)CC1
",-1.7264,0.539027164121,3.8269607216622674
"CC(C)[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)c1ccccc1
",1.9771,0.909181870001,2.9931730500440104
"COc1ccc(OC)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)c1
",2.9126,0.567486752119,2.783460741627652
"Cc1cccc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1
",3.71562,0.718311515864,2.114967938654308
"O=C(CCNC(=O)c1cc(F)ccc1Br)NN=C(c1ccccc1)c1ccccc1
",4.2769,0.385286807047,2.1394395067990164
"CC(C)OC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2CC3)sc2c1CCC2
",2.3188,0.603199535598,4.751717335307808
"CC(C)c1ccc(NC(=O)C(=O)NCCS(=O)(=O)C(C)(C)C)cc1
",2.0780000000000003,0.79535172779,2.237911924869138
"Cc1ccc(F)cc1NC(=O)CSc1nc(C(C)(C)C)cs1
",4.61892,0.7906615866600001,2.2064287418021418
"O=S(=O)(C1CC1)N1CCC(c2cccc(C(F)(F)F)c2)CC1
",3.377,0.833900866014,2.3064972033406037
"Cc1cc(C(=O)C[NH+]2CCC[C@@H]2c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
",3.55616,0.423403591402,4.2105874451117815
"COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(C)cc1)N2
",4.83012,0.765149528097,3.125837431717782
"CN(C)c1cccc(C(=O)OCc2cc(-c3ccc(F)cc3)on2)c1
",3.9037,0.637628684773,2.1075680292427297
"O=[N+]([O-])c1ccc(N2C(=S)N3CCCN3[C@@H]2c2ccc(Br)cc2)cc1
",4.0837,0.408875001257,3.1232054446907997
"CC(C)(C)c1n[nH]c(C(=O)N2CCCCCCC2)n1
",2.5085,0.8463176652709999,2.4952382033213247
"CC(C)(C)OC(=O)NC1CC[NH+](C2CCCC2)CC1
",1.501,0.8053385748,3.766552862247305
"CC(C)n1cc[nH+]c1[C@H]1CCCN(c2ncc(F)c(N3CCOCC3)n2)C1
",2.0328,0.8223135900249999,3.89693080790531
"Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2ncnc3c2cnn3-c2ccccc2)n1
",4.86872,0.392245789767,2.432915254101623
"Cc1ncsc1C(=O)Nc1ccc(Br)cc1N
",3.04852,0.827995366365,2.2371975147374474
"Cc1onc(-c2cccc(Br)c2)c1C(=O)[O-]
",1.7760200000000002,0.8471932903380001,2.6298575662574226
"C=CCC[C@@H]([NH2+]C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)C1CC1
",0.6454,0.604696842234,5.6437624660584405
"CCCc1n[nH]cc1C(=O)N1CC[C@@]2(CCCN(C3CCCC3)C2=O)C1
",2.7595,0.894701676788,3.8516627082254553
"CCn1c(NC(=O)c2ccccc2F)nc2ccccc21
",3.4476,0.783060827816,1.844905158893708
"CCN(C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1)[C@H]1CCN(c2ccccc2)C1=O
",4.2066,0.6892409771100001,3.327088946833582
"O=C(CN1CC[NH2+][C@H](C(=O)[O-])C1)c1ccc[nH]1
",-2.8051,0.579743727767,4.589958114298377
"COC(=O)c1cnc(NC(=O)Cc2csc(-c3cccs3)n2)s1
",3.2959,0.689661861517,2.4557908219248823
"N#CCCN(CCC#N)C(=O)C[NH+]1CCC[C@H]1c1ccc2c(c1)OCO2
",0.79106,0.793666373796,4.414207842152424
"NC(=O)CCCNc1nc(C(F)(F)F)ccc1C(N)=O
",0.8767,0.68539049886,2.3882040392230763
"CCOC(=O)[C@]1([NH3+])CCC[C@H]1CCn1nc(C)c(C)c1C
",1.54236,0.845152215164,4.023539446805144
"O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
",1.1997,0.568061899226,3.2489473929697317
"C[C@@H](C[NH3+])CN(C)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.152,0.787704013917,4.425777339063887
"Cc1ncc(CO)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O
",2.44772,0.592715160453,2.763680432314493
"O=C(CSc1n[nH]c(N/N=C/c2ccc(Cl)cc2)n1)Nc1ccccc1
",3.6349,0.318632759158,2.2293272627430127
"NC(=O)CC[C@H]1N[PH]2(OCCO2)OC1=O
",-0.7764,0.652072513709,5.618998601301974
"N/C(=N/OCCn1cc[nH+]c1)c1cccnc1N1CCCCC1
",1.0246,0.378544461971,3.496267827272476
"O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(F)(F)F
",4.007,0.7192565421089999,2.0896586541457136
"C[NH+]1CCC[C@@H](NC(=O)NC[C@@](C)(O)c2ccsc2)C1
",-0.0681,0.6476799811739999,4.7948197394279575
"CCN[C@@]1(C(=O)OC)CC[C@@H](SCc2ccco2)C1
",2.5866,0.811213115142,3.6950988859568707
"c1ccc2c(c1)OC1(CCC1)C[C@H]2[NH2+][C@@H]1CCc2n[nH]cc2C1
",2.2769,0.895666449748,5.065865486174714
"CC(C)[C@H]1CCCC[C@@H]1[NH2+]CCc1cccc(C(N)=O)c1
",2.1062,0.8309243234029999,3.853761967905809
"C[C@H](C#N)C(c1ccccc1)c1ccccc1
",3.978180000000001,0.7419783782350001,2.4297304062920957
"CC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1
",3.0378,0.581289824608,3.371989353302556
"CCn1cc(CNc2ccccc2C[NH+]2CCC(O)CC2)cn1
",1.0547,0.757070344514,3.51179855598187
"Cc1ccc([C@@H](NC(=O)c2ccccn2)C2CC2)cc1
",3.27112,0.907089503648,2.3615816193472337
"CCS[C@H]1CCCC[C@@H]1NC(=O)Nc1nnc2ccccn12
",2.9151,0.900965274682,3.4592381233370606
"Cc1nc(-c2ccsc2)sc1C(=O)N[C@H](C)c1ccc2c(c1)OCO2
",4.3997199999999985,0.7059237940459999,2.8171754609421544
"C[C@H]1CN(C(=O)[C@@H]2CC23CCN(C(=O)CCC(=O)c2ccccc2)CC3)C[C@@H](C)O1
",2.914,0.6917629086,3.852865417441969
"Cc1nn(-c2ccc(Br)cc2)c2nc(-c3ccccn3)cc(C(F)(F)F)c12
",5.57222,0.404509671273,2.372770293821828
"CCCCCNC(=O)N1CC[C@@H](S(=O)(=O)NCC)C1
",0.8998,0.694446706708,2.9251889966923965
"O=C(Cc1ccc(F)cc1F)[C@H]1CCS(=O)(=O)C1
",1.5111,0.847248551823,2.8354644937715565
"CCNC(=O)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
",1.15762,0.631186737742,2.3861529737128286
"O=C(Nc1cccc(C[NH2+]Cc2cccc3c2OCCO3)c1)C1CCCC1
",2.8501,0.819194686708,2.9092984618380218
"CC(=O)NCCc1ccc(S(=O)(=O)Oc2cccc(C(C)(C)C)c2)s1
",3.4919,0.760276889471,2.4088770280318474
"Cn1c(Sc2ccc(Cl)cc2)c(C=O)c2ccccc21
",4.7954,0.620020786317,2.348252637496701
"C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCc1ccccc1
",2.0402,0.83695155403,2.573006896197855
"COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1
",4.8574,0.380735997227,3.1424281009592576
"CC1=C(/C=C/C(=O)OCC2=NC(=O)[C@H]3SC=CC3=N2)[C@H](C)N(c2ccccc2)N1
",2.7819,0.592348503655,4.476734017490805
"CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2cc3c(F)cccc3s2)c1
",4.6479,0.6909963085959999,2.105427824805405
"CC#CCN[C@H](C)c1cc(C)ccc1OC
",2.67752,0.779705488995,2.8133637840299284
"CN(CC1=NC(=O)[C@H]2SC=CC2=N1)Cc1ccccc1F
",2.2663,0.858686920719,3.783013614428452
"O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",4.7009,0.541152953502,2.1779878130874906
"C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(N)=O
",3.2057,0.669937267834,2.650860761787205
"CN(C)C(=O)N1CCC(C(=O)N(CC[NH+](C)C)Cc2ccc(F)cc2)CC1
",0.6924,0.804713125483,3.0062841738962334
"CCC(CC)(NC(=O)c1ccc(CC[NH3+])cc1)C(=O)[O-]
",-0.4905,0.7316121308319999,3.247151692827336
"Cc1csc([C@H](C)N2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)n1
",2.0409200000000003,0.7219928474130001,3.67253256038302
"C[C@@H]1O[C@@H](c2ccccc2Cl)N[C@H]1C[NH+](C)C[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1
",-3.1904,0.448213118115,5.910272847983606
"CC(C)(C)c1csc(CNC(=O)Nc2cnn(-c3ncccn3)c2)n1
",2.738,0.744241994463,2.6905808136414318
"COC(=O)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
",3.2956,0.614287348238,1.9899159281244767
"CCNc1ncc(COc2ccc(Br)cc2[N+](=O)[O-])s1
",3.8246,0.607959362256,2.421466344841986
"O=C(Nc1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1
",1.9939,0.926835843085,2.8715671071867583
"Cc1nn(C)c2sc(C(=O)N[C@@H](CO)c3ccc(C(F)(F)F)cc3)cc12
",3.42542,0.7105712006730001,2.892896374034157
"O=C(Nc1ccc(F)cc1F)N1CC[C@H](CN2CCOCC2)C1
",2.1508,0.929326861012,2.572452634102984
"Cc1[nH+]ccn1C[C@H](C)CNC(=O)N1CCC(OC[C@H]2CCCCO2)CC1
",2.00642,0.7917814958130001,4.107113971331518
"O=C(NCCCS(=O)(=O)Cc1cccc(Cl)c1)C(F)(F)F
",2.3234,0.807345913414,2.268505158893708
"O=C([O-])c1nn(-c2ccc(Br)cc2F)cc1CCCO
",1.0623,0.893451224558,2.8672209702166125
"Cc1[nH+]cn(C[C@H](C)[NH2+][C@H](c2nc3ccccc3[nH]2)C(C)C)c1C
",2.14454,0.7182319888240001,4.806507239342387
"O=c1[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2scc(-c3ccc(F)cc3)c12
",3.4383,0.431033011218,2.4445187690321224
"CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CC[NH+](CC(N)=O)C3)cc2N1
",0.6842,0.752272437962,5.5553271245333
"O=C(c1ccoc1)N1CCCCC[C@H]1c1ccccc1
",4.0371,0.7943424733259999,2.4366120866497796
"O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccncc1
",1.4993,0.7680376543809999,2.0755374413653342
"O=C1C2=C3CCC[C@@H]3SC2=NC(=S)N1c1ccc(Cl)cc1
",3.9659,0.703390832726,3.548847460582297
"COC(=O)[C@]1(NC2CC2)CC[C@@H](SC(C)C)C1
",2.3443,0.768135688269,3.888313737204904
"CC1(C)[C@@H](C#N)C(=O)N=C(SCC(=O)[O-])[C@H]1C#N
",-0.28604,0.699669043171,4.71199739242863
"O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1ccc(-c3ccco3)cc1)CC2
",4.3329,0.528612460168,3.370723000083784
"NS(=O)(=O)c1cccc(CNCc2c[nH+]cn2C2CC2)c1
",0.5743,0.832916139716,3.260539839467372
"CCc1ncc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)s1
",2.4248,0.581612062279,3.0037118262796474
"CC[C@@H](C)[NH+](CC)[C@@H]1CC2(CC[C@@H]1[NH3+])OCCO2
",-0.4042,0.74744504523,6.083087118299607
"Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)[nH]1
",4.16432,0.645462926633,2.2361625698763063
"CCCCNC(=O)NC(=O)CN(C)[C@H]1CCCN(c2ccccc2)C1
",2.2131,0.745240849194,2.584514003737388
"CCOc1ccc(Br)cc1[C@H]([NH3+])c1cc(C)ccc1C
",3.79594,0.8792060935179999,3.0331142509261806
"CCC(CC)[NH+]1C[C@@H](CC)NCC[C@H]1C
",1.2203,0.72639086479,5.22862406364451
"O=C(Cc1ccncc1)NNC(=O)c1ccc2c(c1)Cc1ccccc1-2
",2.6565,0.559855288596,2.109244671649895
"Cc1nc(SCC(=O)NCc2ccc(C[NH+]3CCC[C@@H](C)C3)cc2)c(C#N)c(C)c1C
",3.10184,0.645037078209,4.0914885708800215
"CCc1cc(=O)[nH]c(-c2ccc(NC(CO)CO)nc2)n1
",0.1594,0.61837584338,2.7790973362079185
"COC(=O)C1(c2ccccc2)CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC1
",0.9368,0.764236678767,3.8909268823468364
"COCCn1nc(C)c(CNC(=O)[C@@H]2CCO[C@H]2C)c1C
",1.18754,0.8664468455679999,3.372961113704488
"CCc1n[nH]c([C@@H]2CN([C@H](C(N)=O)c3ccccc3)CCO2)n1
",0.967,0.8689513005889999,3.4801041676206386
"C[C@H]1CCCCN1C(=O)Cn1c(CNC(=O)c2cccc(Br)c2)nc2ccccc21
",4.1298,0.588028686128,2.64486404462356
"C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)C1CCCCC1
",3.7629,0.8625255146490001,2.7521239918405755
"C[C@H](NC(=O)[C@H](c1ccccc1)n1cccc1)c1ccccc1
",3.9549,0.7344663726549999,2.741560247361793
"O=C(Oc1cccc(N2CCCC2=O)c1)c1ccc(Br)o1
",3.3881,0.616661540369,2.2016374665860163
"COc1ccc2c(c1)cc(C(=O)N(C)CCCn1nc(C)cc1C)n2C
",3.1625400000000004,0.673587345775,2.420887181771352
"O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-]
",1.6571,0.434398692415,2.8090718079918666
"COCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
",0.9777,0.741750084301,2.050226051801694
"Cc1ccnc(S[C@@H]2CCC[C@@]([NH2+]C(C)C)(C(N)=O)C2)n1
",1.01562,0.806245694508,4.471097187975044
"COc1ccc([C@H](C)C(=O)Nc2ccc3nc(C4CC4)oc3c2)cc1OC
",4.4646,0.666724921808,2.664757980125801
"COc1cc(CCNCc2ccc([S@](C)=O)cc2)ccc1C
",3.0733200000000003,0.788135061978,2.5458202246321697
"CC1=C2C(=O)N=C(CS[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)N=C2S[C@H]1C
",2.9422,0.738166384699,4.003278966517681
"CC(C)(C)c1nnc(NC[C@@H](c2ccco2)[NH+]2CCCC2)o1
",1.7919999999999998,0.887570462627,4.528351702831392
"N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1
",2.85528,0.8238595110860001,2.7456217911522494
"Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccccc5Cl)CC4)nc3s2)c1
",3.73782,0.432872436993,2.381787280215933
"CCC(C)(C)[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c2C1
",3.6229,0.438752157393,3.210830733925216
"CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)C)cc1
",1.1863,0.877552607667,3.2347752118311925
"COC(=O)[C@]1(F)CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)C1
",2.2625,0.865445295585,2.9891512735098686
"O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1
",3.3761,0.568365313429,2.2656536626152146
"Cc1nsc(N)c1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1
",2.65892,0.580493112215,2.6203899046564203
"COc1ccc(-c2c3c4n(/c2=C\c2ccc(N(C)C)cc2)c2ccc(F)c(F)c2[n+]4CCCC3)cc1
",5.2838,0.312187084335,3.1292415008001204
"Cc1c(C(=O)NC[C@H](C)c2cccs2)cnn1-c1ccc(F)cc1
",3.91482,0.73787631603,2.6842870061310955
"CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1ccc(Br)o1
",3.54622,0.874291256206,2.6781230839244716
"CCOC(=O)[C@@H]1CCCN(C(=O)N[C@@H](c2ccccc2)C(C)C)C1
",3.3684,0.825099237947,2.757456263452605
"Cc1ccc(NC(=O)c2cccc(C[NH+]3CCCC3)c2)cc1S(=O)(=O)[N-]c1ccccc1Cl
",4.47352,0.497165502897,3.748540227067515
"O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1ccc([N+](=O)[O-])cc1
",2.9593,0.48005664087,2.10980062667932
"O=C1C[C@@H](C(=O)N2CCN(c3nccs3)CC2)CN1Cc1ccccn1
",1.2354,0.8183312497699999,2.8324507790065017
"O=[N+]([O-])c1ccc(-c2cc(F)cc(Cl)c2)cc1
",4.0543,0.574976271754,1.8007372856048764
"CC(C)CN(CC(C)C)C(=O)Cn1c([C@@H]2CC(=O)N(C)C2)nc2ccccc21
",3.1226,0.727249480016,2.9962412849126903
"CCc1[nH+]ccn1CC(=O)N1C[C@H]2CC[C@@H]1C[NH+](C1CCOCC1)C2
",-0.4507,0.832075484257,6.196790284971772
"CC[C@](C)(NC(=O)CCCOC)/C(N)=N/O
",0.4443,0.198744568592,3.0601878100039546
"C[C@@H](NC(=O)N[C@@H](c1ccccc1)C(C)(C)C)c1nncn1C
",2.9627,0.902175213061,3.1080900817065524
"C[C@@H]1CCCC[C@@H]1OCCNC(=O)N(C)CC1CC[NH+](C)CC1
",1.1478,0.728544935615,4.2585566582069765
"CC(/C=C/c1ccco1)=N/NC(=O)c1ccc(F)cc1
",3.2378,0.674991244913,2.252607293367147
"CC1=NC(CNC(=O)c2cccc(NCc3ccccn3)c2C)=NC(=O)C1
",2.52162,0.822975147686,2.7245831046951654
"COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(F)c3)n2)cc1
",2.0365,0.655115319169,2.1094548669606183
"O=C1C[C@@H](N(Cc2ccc3c(c2)OCO3)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1
",4.0855,0.422238651978,2.849160458475813
"COC(=O)CN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1
",0.9006,0.564984210636,3.2141602192029883
"C[C@H](CS)CSCC1CCCC1
",3.4757,0.654465792734,3.2512871662638485
"Cc1nn(CN2CCO[C@H](c3ccc(F)c(F)c3)C2)c(=S)n1C1CC1
",3.36661,0.762726922464,3.1957367246784187
"Cc1cc2c(c(=O)n1CCC[NH+]1CCOCC1)[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
",1.9869,0.692310598418,4.2001709671614496
"CC(C)(C)C(=O)Oc1ccc(NC(=O)c2ccco2)cc1
",3.4834,0.677520828215,1.9244019758698343
"Cc1nc(NC(=O)[C@@H](C[NH3+])CC(C)C)sc1C
",1.60264,0.8472548898960001,3.4716927296829905
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)c1
",3.19752,0.375012347037,2.764927894033356
"Clc1cc(Cl)cc(-c2nc(-c3ccccn3)no2)c1
",4.1054,0.6861826659899999,2.1194998526154265
"Cc1ccc(NC(=O)C(=O)N2CCC[C@H]2CCC(C)C)c(Cl)n1
",3.40912,0.662533047264,2.9541241625745105
"CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(OC)c1
",4.0106199999999985,0.440213531798,2.4270788627918587
"CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3CC)cc1
",3.1852,0.795779293406,2.1402094683888446
"Cc1cc(C)n([C@@H](C)C(=O)N2CCc3c([nH+]cn3C3CC3)C2)n1
",1.59634,0.8714344110760001,4.05102000735473
"Nc1cc(Br)ccc1C(=O)NC1(C(=O)[O-])CC1
",0.0436,0.791906754899,2.819220427994402
"C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C[C@@H]1CO
",-1.0849,0.751017475644,3.79221163434746
"COCc1cccc(CNC(=O)Cn2ccccc2=O)c1
",1.3111,0.880549733999,1.9479274665860158
"CC1(c2nnc(-c3ccc4ccccc4n3)o2)CCOCC1
",3.3529,0.7116654315950001,2.649994363103916
"Cc1cc(C)c2sc(NC(=O)c3ccc(Br)cc3)nc2c1
",4.92794,0.673351023053,1.9838118081766292
"O=C1CC[C@H](COC(=O)[C@H]2CCCc3ccccc32)N1
",1.9283,0.861125916966,3.171474402722112
"CCSc1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)oc2C)s1
",5.23332,0.43215576847,2.35834977231581
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC[C@@H]([NH+]2CCCC2)C1
",2.4304,0.880978493144,4.151452052606383
"CCCc1noc(CS(=O)(=O)[C@H](C)C(=O)Nc2ccccc2F)n1
",2.1032,0.8191727891249999,2.819736574210077
"C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ncccc2F)CC1
",2.631,0.908181308471,2.9038083634248353
"CC(C)N(C)C(=O)N[C@H](C)c1ccc(OCc2ccc(F)cc2)cc1
",4.5155,0.800610830434,2.4069382535842947
"CC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2C)C1
",2.47112,0.892963633117,3.2567757350492372
"CCC[C@H](O)Cc1nc(-c2ncc(Cl)cc2Cl)no1
",3.1419,0.905820428886,3.0206002002203647
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc(F)cc(F)c1
",1.6107,0.862687949686,4.804896111004259
"COc1ccc(C)c2c1N(C(=O)CCn1cc(C)cn1)CCC2
",2.87804,0.864972600205,2.483899772973833
"O=C1N(CC2CC2)CCC[C@]1(O)C[NH+]1CCC2(CC1)OCCO2
",-0.8283,0.741549655262,4.8526976630643
"O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccncc1
",2.647,0.897264956896,1.9221204669458736
"N#Cc1cccc(NC(=O)c2ccsc2)c1
",2.87208,0.852189003665,1.9265334251811077
"Cc1ccccc1[C@@H]1CCC[NH+]1Cc1ncn(-c2ccccc2)n1
",2.49572,0.800897883309,4.042399395031978
"COc1ccc(C)cc1/C=C/C(=O)OC[C@H]1COC(C)(C)O1
",2.71152,0.61535513975,2.8740448392032145
"C[C@@H]1CN(c2cc(SCc3ccc([N+](=O)[O-])cc3)ncn2)C[C@@H](C)O1
",3.2907,0.34411955956100004,3.1849452378361534
"C[C@H](NC(=O)NCc1cc2ccccc2[nH]1)C1CC1
",2.7656,0.7703441047249999,2.6609186811105427
"CC[C@@H](CC1CC1)n1c(CCl)nc2cc(Br)cnc21
",4.6838,0.705655991577,3.3046083279416987
"COCCOCc1cccc(NC(=O)N[C@H]2CCCC[C@H]2C)c1
",3.5498,0.737408770184,2.7341489228653937
"O=C(NCc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1
",4.1662,0.788872630434,1.718889057060654
"CCCCc1ccc(-n2nnnc2SC[C@@H]2CCCCO2)cc1
",3.6661,0.704768830454,2.667967278282333
"C[C@@H](CC1CCOCC1)[NH2+][C@@H](C)CS(C)(=O)=O
",0.1881,0.763536923204,4.29176055994738
"CCC(=O)N[C@H]1CCCN(C(=O)NCCn2cnnc2CC)C1
",0.5407,0.815086055577,3.0266295894553226
"OCC[NH2+]Cc1nccc2ccccc12
",0.2905,0.718150451383,3.291321929992728
"CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1cccc(CC(F)(F)F)c1
",2.8129,0.743829160192,2.9046284711859265
"Cc1ccccc1[C@@H](C)NC(=O)c1cccc(S(N)(=O)=O)c1
",2.13342,0.908051289161,2.2362348896445763
"CC[C@H](C)Oc1ccc(C#N)c(N)c1
",2.31778,0.7449525237360001,2.7586836566114967
"C=CCCCOc1nc(Cl)nc(OCC)n1
",2.2687,0.5442917234660001,2.589206936886793
"C[C@@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
",2.5453,0.584051960518,3.3074266582941747
"C[C@@H]([NH2+]Cc1ccnc(OCC(F)F)c1)C1CCC1
",1.9775,0.827677995085,4.023777558710928
"C[C@H]1CN(c2ccc(S(N)(=O)=O)cn2)CC[C@@H]1[NH3+]
",-0.8143,0.7675415697779999,3.767750664080992
"CS(=O)(=O)CCN1CCN(c2ncccc2F)CC1
",0.3873,0.819085369534,2.1778321075303233
"O=C1O[C@@H](CC(=O)N2CCCCCCC2)c2ccccc21
",3.0809,0.7757480544609999,2.5539408905949066
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(Cl)nc1
",2.50302,0.830309599623,2.56808947147076
"C/C(=N/[n+]1c(-c2ccc(Cl)cc2)csc1NC(C)C)c1ccc2c(c1)OCO2
",5.1773,0.444396444849,3.0434933138934315
"N#C/C(=C\c1ccc(OC(=O)/C=C/c2ccco2)cc1)c1nc([O-])c2ccccc2n1
",3.97938,0.205015883193,2.9651452420639366
"C[C@@H](C(=O)N(C)CCC#N)S(C)(=O)=O
",-0.20842,0.675448495827,3.1221788214466617
"CC(C)[C@@H]1Cc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)CO1
",4.46059,0.64441501807,3.1807755957260535
"Cc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)o1
",2.73234,0.8972167955679999,2.9305516938800413
"Cn1cc[nH+]c1C[C@@H](O)c1cccnc1
",0.5103,0.8074905085590001,4.153912397236693
"COc1ccc([C@H]2N(C(C)=O)CCN2S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
",2.46342,0.543511760127,2.8410729583607406
"COc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)o1
",3.5152,0.746382858021,2.8712379736788574
"O=C([O-])c1cc(F)cc(-c2ccnc(C(=O)[O-])c2)c1
",-0.3853,0.7758438806029999,3.0768267541754053
"CO[C@@H]1CCCC[C@@H]1NC(=O)c1cn(Cc2cccnc2)nn1
",1.4088,0.911284073347,3.079255540128728
"Cc1csc(C[NH+]2CCCC[C@H]2[C@@H]2CCCC2=O)n1
",1.75812,0.921473108955,4.7940808196289675
"COc1ccc(-c2cc(C[C@@H]3C[C@H](NC(=O)C4CC4)C3(C)C)no2)cc1
",3.8336,0.829348716328,3.269557759960644
"CCS[C@@H]1CC[C@@H](NC(=O)NCC[NH+](C)C2CC2)C1
",0.6369,0.654717776398,4.7461206876854405
"Cc1cnc(-c2cccc(NC(=O)NC[C@@H](C)N3CCOCC3)c2)o1
",2.49222,0.8701563042430001,2.850450460942154
"C/N=C1\S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1/N=C/c1ccc(C)cc1
",3.99722,0.57580956503,2.67069762175705
"Cc1cc(C)cc(OCC(=O)NC[C@H](c2c(F)cccc2Cl)N(C)C)c1
",3.89384,0.768191124525,2.6831856481403324
"Cc1c([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)sc2ccccc12
",4.2798,0.49677686024,3.182486003697619
"C[N+](C)(C)c1ccc(/C=C/C(=O)c2ccccc2OCc2ccccc2)cc1
",5.3584,0.306563475846,2.2727333138934327
"O=C(Nc1cc(-c2ccncc2)n[nH]1)[C@H]1CO[C@H]2C=CC=C[C@@H]2O1
",1.6888,0.903872768898,4.157580874322777
"O=C(COc1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC(F)F)cc1
",4.1113,0.407056804167,2.03234189489911
"CNS(=O)(=O)c1ccc(CNC(=O)[C@H](C)Sc2ccccc2Cl)s1
",3.1066,0.686203563405,2.8086134972870003
"CCn1ccnc(N2CCC[C@H](n3cccn3)C2)c1=O
",1.3012,0.855198534303,3.0761581236052264
"CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccn1C
",2.9114,0.801580863888,2.338929957842017
"C[NH+](C)C1(CNC(=O)CNC(=O)N2CCc3ccccc3C2)CCOCC1
",-0.4358,0.678369522263,3.2656548329668933
"CCCCSc1ccccc1C(=O)[O-]
",1.9423,0.5524985372110001,2.4660320649820786
"CCCCCNC(=O)c1ccc(NC(=O)c2ccco2)cc1
",3.4519,0.752926763618,1.7134772033406025
"CC[C@@H](NC(=O)C1(c2ccccc2)CCOCC1)C(=O)OC
",1.8026,0.848543317293,2.7254316390242312
"O=C(Nc1cnn(CC(F)F)c1)N1CCC([C@H](O)c2ccccc2)CC1
",3.1257,0.845085733879,2.9323737246241848
"c1cncc(-c2ccc3oc(CN4CC[NH2+]CC4)cc3c2)c1
",1.8738,0.8070956981730001,3.1748100704734696
"Cc1[nH]c2ccccc2c1C(=O)C(=O)NCC(C)C
",2.43122,0.653161643103,2.090477345891383
"O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CNc1cccc(Br)c1
",5.3175,0.5968449122680001,2.3332210392841364
"CC[C@@H](C)N(C(=O)CN1C(=O)NC2(CCCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1
",1.0553,0.705696065474,3.877729148439906
"CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
",3.48288,0.306214243327,2.726364699077511
"O=C(Nc1cc([N+](=O)[O-])ccc1Cl)Oc1ccc2ccccc2c1
",5.0123,0.513109896804,1.9321773741257624
"Cc1ncc(C[NH+](C)Cc2nccn2Cc2ccccc2)n1-c1ccccc1
",2.64042,0.539921263386,3.502184724400034
"COc1cccc([C@H](C)Sc2nnc(-c3ccco3)n2N)c1
",3.1138,0.567905333185,2.7833231314028186
"CC1=C(NC(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C)cc2)NC(=O)N1
",3.66382,0.764805227638,2.7582398016014964
"NC1=[NH+]C[C@]2(COc3cc(O)ccc32)N1Cc1cccs1
",-0.0475,0.748963089651,4.515008652560923
"CCn1nnc2cc(C(=O)N3CCN(C[C@@H]4CCCO4)CC3)ccc21
",1.388,0.8482645486139999,2.7070276474542734
"C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1
",4.5207,0.545987206012,3.0142574043857517
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccc(-c2ccccc2)cc1
",3.9933,0.311866663067,2.10115231311554
"CC(C)NC(=O)CCNC(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1
",1.026,0.665464591963,3.595566027925198
"Cc1cc(NC(=O)NCC(=O)Nc2c(C)cccc2C)c2ncccc2c1
",3.92026,0.6357297958820001,2.127999443619398
"CCC(CC)NC(=O)[C@@H](C)Nc1nc2ccccc2s1
",3.4015,0.8402608018100001,2.6022718882888185
"Cn1ccnc(NCCSCc2ccc(Cl)cc2Cl)c1=O
",3.4324,0.798970533954,2.387349748202704
"C[C@H](NC(=O)N1CCC[NH+](CC(=O)N(C)C)CC1)c1cccc(Cl)c1
",0.7894,0.8398467915160001,4.027829160771758
"CC(C)CC[C@@H](C)[NH2+]C[C@@H]1CC[C@H](C(N)=O)O1
",0.4074,0.694327387532,4.654881419331447
"C[C@@H](C#N)CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
",1.18148,0.879771806681,2.811379813056357
"COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
",3.9068,0.60105948018,1.8064796571368689
"CCC[C@@](C)(NC(=O)c1csc(-c2cccs2)n1)C(=O)OC
",3.3332,0.805471321751,2.9484281935537817
"CS[C@H](C)C(=O)N(C)Cc1csc2ccccc12
",3.6112,0.8301985056450001,2.80783757383435
"Cc1cc(N2CCn3cc[nH+]c3C2)c([C@H](C)[NH3+])cc1F
",1.07282,0.888017264156,4.6643968882888185
"C[C@H](c1ccc(Cl)cc1)S(=O)(=O)CC(=O)N(Cc1ccccc1)C1CC1
",4.007,0.6907594416600001,2.7412460219214823
"Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)[C@@H](C)Oc3ccccc3)s2)c1
",3.38604,0.547529680609,2.871949114778958
"Cc1cc(S[C@H]2C[C@@H](C)OC2=O)nc2ccccc12
",3.33932,0.7722555153399999,3.219183501341485
"Cc1nn(C)c(Oc2ccccc2)c1C[NH2+][C@H](C)c1cccnc1
",2.74042,0.754775397756,3.451178015377605
"Cc1cc(C)cc([C@H](Cl)Cc2ncccc2C)c1
",4.52946,0.705949744285,2.7584151122958875
"CNC(=O)c1sc2ccccc2c1[C@H]1CN(S(=O)(=O)c2cc(C)ccc2F)CCO1
",3.47062,0.648833109671,3.0912562245366706
"Cc1cc(S(=O)(=O)N[C@@H](C)[C@@H](O)c2ccc(Cl)cc2)sc1C
",3.41874,0.8416203890809999,3.132287858506549
"CC[C@H]1C[NH2+][C@@H](C(C)C)CN1CCc1ccc(F)cc1C
",2.35882,0.8840419871870001,4.084629548717748
"O=C(CCC1=c2ccccc2=[NH+]C1)NCc1coc(-c2cccs2)n1
",0.3642,0.688229196292,3.4014832528086583
"COC(C)(C)CNC(=O)N1CCSCC1
",1.1698,0.803884499981,2.706872706045944
"CCn1nc(C)c(CN2CC[S@@](=O)C(C)(C)C2)c1C
",1.86274,0.855190097016,3.6372823311859577
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N(C)Cc1ccccc1F
",4.18382,0.7686377972409999,1.9999625522746136
"CS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1
",2.8609,0.767818567306,1.874068324352009
"CNC(=O)Cc1ccccc1NC(=O)N1C[C@H](C)C[C@@H](C)C1
",2.4849,0.9000977181309999,2.8343056241252054
"Cc1ccc(C)c(OC[C@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c1
",3.3080800000000004,0.580527742681,2.9406444157353477
"Cc1cccnc1C[NH+](C)CC1CCOCC1
",0.8313200000000001,0.8499200448090001,3.932185037375299
"CN(C[C@H](O)C1CC1)C(=O)c1cc(C(C)(C)C)nn1C
",1.5605,0.918006609977,3.1525889846539927
"CC/C(=C\c1ccc(OC(F)F)cc1)C[NH2+]C
",2.2746,0.814903711284,3.226891131758723
"Cc1cc(NC(=O)C[NH+](C)C2C[C@@H](C)C[C@H](C)C2)no1
",1.26092,0.882945998404,4.54159606310428
"NC(=O)CSc1ccccn1
",0.659,0.6865036393260001,2.0293278797215475
"OCC1CCN(c2[nH+]cccc2NCc2cnc(C3CC3)s2)CC1
",2.6554,0.8417334091740001,3.5403802765174914
"CCCC(=O)Oc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1
",3.2131,0.684766168918,2.7000050816554304
"CC[NH+](CC(=O)NC1CCCC1)CC1CC[NH2+]CC1
",-1.0766,0.594029431269,4.999214112345974
"O=C(NCc1ccccc1CN1CCOCC1)N1C[C@H]2CCCC[C@H]2C1
",2.8504,0.8946462957179999,2.9374417362583185
"Cc1nc(N2CCC[C@@H]([NH2+]C3CCC(O)CC3)CC2)nc2ccc(F)cc12
",2.3031200000000003,0.8679055135889999,3.7904308079053095
"CC[C@@H](C)[NH2+]CC(=O)Nc1cccc(C(=O)NC(C)C)c1
",1.1252,0.713506747264,3.2773118735377618
"COc1ccc(C[NH+]2CCN([C@H](C)C(=O)N3CCCC3)CC2)c(Cl)c1
",1.06,0.857804237295,3.7084180124047776
"CC[C@H](C#N)Oc1cccc(CNC(=O)c2cc(F)ccc2O)c1
",3.14228,0.8416644019990001,2.689155163083889
"O=C1N(C2CCOCC2)CCC[C@]12CC[NH+](CCCn1cc[nH+]c1)C2
",-0.2313,0.8259496460500001,5.715652551676657
"O=C(Nc1ccc(Cl)nn1)c1cccc(Br)n1
",2.5398,0.863670901423,2.355245427994401
"Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1
",3.4360000000000004,0.643911201981,2.2106416703358054
"CCOCCN(C)c1ncccc1C(F)(F)F
",2.5731,0.7470353430490001,2.4309736052519284
"N#Cc1ccc(NCCCC(=O)NC2CC2)c(Cl)c1
",2.68238,0.782662665593,2.0873435734229204
"Cc1ccc2ncc(C(=O)Nc3cc(-c4ccccc4C)nn3C)n2c1
",3.60394,0.601313110746,2.4487515268856974
"C[C@@H]1CCCN(C(=O)Nc2cccc(/C(N)=N/O)c2)C1
",2.0449,0.33551426504,2.5363938663107977
"CC(C)COc1cccc(CNC(=O)Nc2nc(C(C)C)nn2C)c1
",3.295,0.792744307817,2.456409764604736
"c1n[nH]c2cc3[nH]c(-c4cn(C5CC[NH2+]CC5)nn4)nc3cc12
",0.596,0.513441170406,3.8333350906995856
"COc1ccc(CNC(=O)Cc2coc3c(C)c(C)ccc23)cc1OC
",3.92574,0.7049808038169999,2.099994926766085
"Cc1ccc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc1
",4.52384,0.6745497516969999,2.050718778061425
"C[C@H]1[C@@H](C(=O)COC(=O)c2ccc(Cl)s2)C[C@@H](C)N1c1ncn[nH]1
",2.549,0.81419700191,4.179332172005543
"CCc1ccc(C(=O)Nc2ccc(OCC[NH+](C)C)cc2)cc1
",2.0246,0.825183396106,2.4972069919087456
"O=C(CCNC(=O)N1CCN(c2ccc(F)cn2)CC1)NC1CCCCC1
",1.8913,0.826648613478,2.201569748820271
"CC(=O)c1csc(N2CCC(C)(C)C2)n1
",2.582,0.7221087652339999,2.6455038505112327
"COCCN(C(=O)NCCC1CCCC1)[C@@H]1CCS(=O)(=O)C1
",1.4118,0.772678983059,2.9286820112326666
"CSC[C@@H](C)NC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
",2.11534,0.915924106521,2.8974780087283563
"CCCOc1ccc(-c2nnn(CC(=O)Nc3ccc(C)cc3C)n2)cc1
",3.38444,0.680437245457,2.0476338539459125
"NC(=O)C(=O)NC1CCCCC1
",-0.0794,0.556546256752,1.990282820149096
"Cc1c(C#N)c(NC(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)n(Cc2ccco2)c1C
",2.30932,0.6151883042,3.1617478902383738
"CCC[NH+](CC[C@@H]([NH3+])c1ccccc1)C(C)C
",1.063,0.719178349806,4.732368679210171
"C[NH+](C)CCSc1nnc(C2CCCCC2)o1
",1.3539,0.816609926543,3.5315940543680293
"CCc1ccsc1CNC(=O)CCSc1ccc(C#N)cc1
",3.98078,0.7540694160179999,2.480791489054889
"O=C(NCNS(=O)(=O)c1ccccc1)Nc1ccccn1
",1.1391,0.730304550078,2.0972259281244785
"C[C@@H](O)c1ccn(CCOC(F)(F)F)c1
",2.0778,0.851127477036,3.4250634974155822
"COc1ccc(CN2C(=O)/C(=C/c3ccccc3C)c3ccccc3C2=O)cc1
",4.72682,0.462062884968,2.0156691847279
"Cc1ccc(-c2noc(CN(C)C(=O)c3cccc(OCc4ccccc4)c3)n2)cc1
",4.89622,0.412608091483,2.0460113959100905
"Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCN(c4ncccn4)CC3)c2n1
",3.36762,0.617847297162,2.438045273699167
"C[C@@H]1CC(C(=O)NCc2cccc(COCc3ccccc3)c2)C[C@@H](C)O1
",4.2232,0.765022143583,2.8757790600889153
"CN(C(=O)[C@@H]1CCCCN1S(C)(=O)=O)C1CCCCCC1
",1.9817,0.752148711278,2.714884622386011
"Cc1cc(=O)c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1
",3.5557199999999995,0.7333055252799999,1.9152015822705604
"CCCc1cc(NC(=O)N(C)Cc2csc3ccccc23)n(C)n1
",4.2512,0.722894624375,2.563158822089566
"CC(C)C(=O)Nc1ccc(NC(=O)c2nc(C3CC3)n3ccccc23)cc1
",4.0585,0.692300625703,2.2152903343076567
"C[C@@H](Cc1cnccn1)NC(=O)c1coc(CN2CCc3ccccc3C2)n1
",2.3839,0.710425971943,2.986751516144873
"CC[C@H](C(=O)Nc1c(C)noc1C)n1ccc(C(=O)Nc2c(C)noc2C)n1
",2.93488,0.660291831681,3.2230592669306724
"CC1(C(/C=C/c2ccccc2)=N\NC(N)=S)CCCCC1
",3.8594,0.488158375706,2.8527505435090936
"CCCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc2cc(Cl)ccc21
",3.4113,0.7488226379709999,2.8594194252052336
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCOc1ccccc1F
",3.24352,0.861106813618,1.8771127746381813
"COc1ccc(F)c(NC(=O)CCC[NH2+]C(C)C)c1
",1.5248,0.7444518500789999,2.8406326713351677
"CCOC(=O)c1cc(=O)sc2[nH]c3ccccc3c12
",2.9195,0.723924179367,2.577664328139901
"COC(=O)[C@@]1(F)CCN(Cc2cccnc2C)C1
",1.47702,0.771642597857,3.155292958449735
"CCC[C@@H](C)NC(=O)c1ccc(N(CC)CC)nc1
",2.8462,0.8165559723199999,2.5714463931421
"Cc1ccc(N)c(C)c1NC(=O)N1CCOCC1
",1.74974,0.750617629556,2.13492557983807
"CC(=O)N[C@@H](C(=O)NCc1ccc(C)cc1)C(C)C
",1.7719200000000002,0.8555958996549999,2.1316841411407097
"N#Cc1ccc(F)c(CNC(=O)NCc2ccccc2-n2cccn2)c1
",2.88248,0.7370348767530001,2.3010337971559705
"O=C(Nc1ccccc1)N[C@@H]1CCCc2ccccc21
",3.8857,0.822756050732,2.1399289054242256
"COc1cccc(CNC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c1
",3.6998,0.612988948546,2.0323271452699743
"O=C(Cc1csc(N2CCCC2=O)n1)NCc1cn2ccsc2n1
",1.838,0.756989545841,2.7271462105834257
"C[C@@H](Nc1ncnc2c1cnn2-c1ccccc1)C(=O)OC(C)(C)C
",2.9576,0.729082085017,2.741857823579519
"CCC(CC)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
",2.0382,0.876901913963,2.3267174737131167
"CC[NH+]1CCC[C@@H]1CN(C)C[C@@](C)(C#N)NC(C)C
",0.26568,0.712201147575,5.181924768621153
"Cc1ccccc1-c1nc(SCc2ccccc2)n2[nH]c(=O)cc2n1
",3.68532,0.555842631187,2.3479856935001404
"O=C(Cc1ccc[nH]1)NCc1ccc(OCc2cccnc2)cc1
",2.8476,0.697939150915,2.155236704315044
"CC(=O)c1ccc(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)cc1
",3.9799,0.586604622065,3.998051610986936
"C[C@H](NC(=O)c1[nH]nc(C2CC2)c1Cl)[C@@H]1CCCO1
",2.2378,0.8925940950460001,3.5931265589128447
"CO[C@]1(C)C[C@@H](NC(=O)CCn2cc(C)cn2)C1(C)C
",1.90142,0.900830069009,3.741924712182764
"CCC1(CC)CC[NH+](C[C@@H]2CCC(C)(C)[C@@H]2O)CC1
",2.2686,0.804759725264,5.037697899763577
"C[C@@H]1CN(Cc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)C(C)(C)CO1
",2.8287,0.8677582749200001,3.5266074767709803
"CCOC(=O)[C@H](CN=[N+]=[N-])Nc1ccc(Br)cc1
",3.103,0.373917854422,2.9831077276805047
"O=C(C[C@H]1CN(Cc2ccccc2)CCO1)N[C@@H](CO)c1ccco1
",1.7203,0.806145265849,3.0312469460835314
"Cc1ccc2[nH]c(=O)c(C[NH2+]CCC[NH+]3CCOCC3)cc2c1
",-0.79488,0.63951699495,4.332371231067977
"COC(=O)c1ccccc1NC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",0.2012,0.7893685226989999,3.3901801151131687
"Cc1ccc2nc(C[NH+]3CCC(C(=O)Nc4ccccc4C(N)=O)CC3)[nH]c2c1
",1.40382,0.532948135644,3.2057878130874897
"O=C(N[C@@H](Cc1ccccc1)C1CC1)C1[C@H]2CCCC[C@@H]12
",3.5601,0.8581228187350001,3.295696161114325
"C[NH2+][C@H]1CC[C@H](N2CCn3cnnc3C2)C1
",-0.792,0.7459931127539999,4.567227986793233
"O=C(NCCc1c[nH]c2ccccc12)c1c([O-])nc2ccccn2c1=O
",1.2219,0.586285940596,2.6678239510021218
"C[NH+](CCc1nccs1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",1.2097,0.919970960334,4.2940574001766345
"Cc1ccoc1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C
",2.72262,0.813674128989,2.7425383387760918
"Cc1ccc([N+](=O)[O-])c(NC[C@H]2CC[C@H](C(=O)N(C)C)O2)c1
",1.95092,0.66736950616,3.270814325260135
"Cc1ccoc1C[NH+]1CCC([C@H](C)O)CC1
",0.76372,0.808683193221,4.762876161652307
"O=C1CCO[C@@H](c2c[nH+]cn2C2CC2)C1
",1.0577,0.737345219295,4.5886848480417015
"CC(=O)c1ccc(OCC(=O)Nc2cncc(C)c2)cc1
",2.61012,0.854396277656,1.8441580924008798
"C[C@H]1CN(Cc2ccc(CNC(=O)c3cc(Cl)c[nH]3)cc2)C[C@@H](C)O1
",3.2073,0.8463757840189999,2.9884273613464463
"CSC(C)(C)CNC(=O)c1ccc(NC(N)=O)cc1
",2.0486,0.775515980308,2.2960018847009867
"CC(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1
",3.3321,0.459178698923,2.6613727080531544
"COc1cc(OC)nc(NC(=O)CCC2CCCC2)n1
",2.4027,0.865458093307,2.27212308284083
"CN1[C@H](C(=O)Nc2ccccc2C(F)(F)F)C[C@H](c2cccs2)NS1(=O)=O
",2.9852,0.794941108956,3.509643749038218
"COc1ccc(CNC(=O)c2cc3cc4ccc(Cl)cc4nc3o2)cc1
",4.573,0.5488269290169999,2.182547643309814
"CNC(=O)NCC(=O)N1CC[C@H](OCC(C)C)C1
",0.1889,0.7569287332100001,2.826834666456014
"CCN(Cc1ccccn1)C(=O)c1ccccc1Nc1ccc(OC)cc1
",4.4961,0.643953532846,1.9603821748557733
"CCC[NH+](C(C)C)[C@H]1CCc2ccc(OC)cc2[C@@H]1N
",1.7131,0.8667235781489999,4.412643056111273
"CC(C)(C)[S@@](=O)CCNC(=O)N[C@H](c1ccccc1F)C1CCCC1
",3.9034,0.7735124632529999,3.392389026992497
"O=S(=O)([O-])c1cc(O)cc2ccc(Br)cc12
",2.212,0.821550889027,2.73805223205674
"CCCCS(=O)(=O)NCC(=O)N1CCC[C@H](O)C1
",-0.3108,0.722116443998,2.7850108046035804
"Cn1cc(S(=O)(=O)N2CCCCC2)c(=O)n(C)c1=O
",-0.7414,0.749338013529,2.2478878575516674
"Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)[NH+]3CCc4ccccc4C3)c(O)nc2cc1C
",2.91564,0.409316733381,4.282052089686236
"CC1=C(C)C(=O)N([C@@](C)(C(=O)[O-])C(F)(F)F)C1=O
",-0.2375,0.666647383987,3.984219895512672
"CN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(I)cc1
",1.4798,0.715046425477,2.5086873451285268
"Cn1cc(C[NH+]2CCC[C@@H]2c2cccc(Cc3ccccc3F)n2)cn1
",2.465,0.765926986489,4.208422076970237
"C[NH+]1CCC[C@H](CNc2cc(N3CCC[C@H](CO)C3)ncn2)C1
",0.0219,0.734106665569,4.411726626638039
"C[C@H]1C[C@H](C)C[NH+](C(C)(C)CNC(=O)NCc2cccs2)C1
",1.8867,0.765599274793,4.316595409749418
"C[C@H](C(=O)NC(C)(C)C)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1
",2.3299,0.8916498092149999,2.482749103476092
"C[C@H](CS(C)(=O)=O)C(=O)Nc1nc(-c2ccccc2F)cs1
",2.5684,0.903920423721,2.6791456588753477
"CS[C@@H]1CCC[C@@H]1NC(=O)N1CCC(c2ccc(O)cc2)CC1
",3.5653,0.866910096705,3.2072006711171426
"Cc1ncc(/N=N/c2ccccc2)c(-c2ccccc2)n1
",4.86742,0.611989338288,2.3295130993403586
"Cc1ccc(N)cc1NC(=O)[C@H]1CCO[C@@H]1C
",1.94072,0.772926073428,3.0659221980317755
"CC(=O)N[C@@H]1CCCN(C(=O)C[NH+](CC(N)=O)CC(C)C)C1
",-1.8603,0.545974365159,4.231158523434844
"COC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3
",2.2963,0.354795380597,2.6110910463128523
"N#C/C(=C\c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1)c1nc2ccccc2[nH]1
",4.93438,0.296052362963,2.5864802369703543
"CCc1onc(C)c1NC(=O)N1CC=C(c2ccccc2Cl)CC1
",4.52002,0.8503365684440001,2.6707251116823265
"C[C@H]1Cc2cc(S(=O)(=O)N[C@@H]3CCCC[C@H]3C)ccc2N1C(=O)C1CC1
",3.2312,0.863487631484,3.291177938994686
"O=C([O-])[C@H](F)SCC1CCCC1
",0.9553,0.6737265882629999,3.795136940019504
"O=C(C[C@@H]1CCCCO1)Nc1ccc(C#CCO)cc1
",1.9281,0.832147771718,2.6274233755946157
"O=C(c1nc(Cl)ccc1Cl)N(C[C@H]1CCCO1)[C@@H]1CCSC1
",3.5151,0.7524010676690001,3.44399014943596
"CCn1c(CN2CCC(C(=O)OC)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
",2.6158,0.629949392582,2.346725207098901
"CC1(C)C[C@H]([NH2+]Cc2ccc(F)cc2)C(C)(C)O1
",2.2352,0.879019898142,3.9808918093131567
"CN(CC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)S(C)(=O)=O
",1.675,0.92179563361,2.5137283263780765
"COc1cccc(NC(=O)[C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)c1
",3.5963,0.68044439066,2.488037223209816
"O=C(C1CCC1)N1CCC(C(=O)N2CC(c3ccccn3)C2)CC1
",2.0461,0.8575870459489999,2.2472099533112857
"O=C(CCn1ccccc1=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
",1.347,0.791509277654,2.219179501819429
"C[C@@]1(O)N(CC(=O)[O-])C(=O)OC12CCCCC2
",-0.4001,0.737689624786,4.320231921003689
"COCc1nn2c(c1-c1ccc(OC)cc1)NC(=O)[C@H]2CC(=O)Nc1ccc2c(c1)OCO2
",2.9558,0.563664976015,3.2180942377749684
"O=C(COc1cccc(Oc2ccccn2)c1)Nc1ccc2c(c1)OCO2
",3.6201,0.7012198295819999,2.0520726926072523
"CN(C)C(=O)c1cccc(C(=O)N2CCCC(C)(C)c3ccccc32)c1
",4.1066,0.7870110446709999,2.188083335617508
"COc1cc(NC(=O)Nc2cc(C)[nH+]n2-c2nc(C)cc([O-])n2)cc(OC)c1
",1.43304,0.691953496653,3.575056657088698
"COc1ccc(F)cc1NC(=O)[C@H](c1ccccc1)N1CCSCC1
",3.5629,0.8638313781649999,2.5866023840190793
"Cc1ccc(OCCCC[NH2+]C(C)(C)C)c(Cl)c1
",3.16932,0.778528604596,2.9545253161018064
"C[NH+](CCC(=O)OC(C)(C)C)CC(C)(C)O
",0.0038,0.6751172661429999,4.229582700113846
"[NH3+][C@H](C(=O)[O-])c1cc2[nH]ccc2cc1O
",-1.0936,0.6113471156,4.13892061749063
"CCc1cccc(C(=O)NCc2nccn2Cc2ccccc2)c1O
",3.1294,0.71750199521,2.098805082330488
"CCC[C@@H]1CC[C@H](C[NH3+])[C@H]([NH+](C)C[C@@H](C)CC)C1
",1.3741,0.6970493591060001,5.477289213807257
"CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ccc(Cl)s1
",3.3698,0.8833026409379999,2.951849442616954
"C[C@H](N[C@@H]1CC[NH+](C2CCCC2)C1)c1cccnc1
",1.332,0.864642131972,4.602106458989608
"Cc1c(C(=O)N(CCC(F)(F)F)C2CCC2)oc2ccccc12
",4.68832,0.78080774318,2.410651860885922
"COc1ccc([C@@H]2CCCN2C(=O)COc2cc(C)ccc2F)cc1
",3.88522,0.799889594566,2.391744339598711
"Cc1ccc([C@H](C)[NH+](CC(=O)[O-])CC(F)(F)F)cc1
",0.25312,0.857323063862,4.462477757751742
"Cc1noc(CCC(=O)NC(C)(C)c2ccc(F)cc2Cl)n1
",3.15462,0.903851918674,2.5169172033406024
"CCOc1ccc(/C=C\C(=O)Nc2ccc(Oc3ncccn3)cc2)cc1
",4.3195,0.608222608033,2.0779822422664544
"O=C(c1ccc2c(c1)OCO2)N1CC[C@@H](c2nc([O-])c3c(n2)C[NH+](C2CCCC2)CC3)C1
",0.7922,0.7776547205609999,4.536070550076519
"NC(=O)C[C@@H]1CCC[NH+](CCCNC(=O)C(F)(F)F)C1
",-0.7747,0.588461853386,4.5854734301314855
"C[C@@H]1CCCCN1C(=O)c1cc(N)ccc1Cl
",2.9368,0.774436377619,2.378525790239456
"Cc1cncc(NC(=O)Cn2nc(C)c(Cl)c2C)c1
",2.49546,0.937277189092,2.2152019021043987
"Cc1cccc(NC(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)n1
",3.34142,0.599456048536,2.032636021009619
"CCOc1ccc(NC(=O)C[NH+]2CCC(C)CC2)cc1
",1.3386,0.862110540355,3.2111838115857703
"CC(C)c1cc(Br)ccc1NC(=O)C(=O)NCC1(C)COC1
",2.6637,0.7992686055439999,2.5260151433666778
"CC(C)C[C@@H](CNC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]
",0.1373,0.855533912589,3.4169466913515283
"CC1(C)CC([C@@H]2CCOC3(CCCC3)C2)=C[C@H]([NH3+])C1
",3.0827,0.717188024047,4.927642982517254
"O=C(NCCCOCC(F)(F)F)c1cccc[n+]1[O-]
",1.0188,0.486451583847,2.6745001269564703
"CCc1cc(N2CCC(C[NH3+])CC2)ncn1
",0.4973,0.8245863313070001,3.02669161916104
"CCOc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Cl
",3.4901,0.838516724965,1.97608092542497
"CCOC(=O)C(=O)NNC(=O)C[C@H](C)C1CCCCC1
",1.3034,0.4680792191430001,2.846067817359748
"Cc1cc(C)c(C)c(OC/C(N)=N/O)c1
",1.7370599999999998,0.346496310049,2.2882769649577632
"Cc1cc(C)n2c(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2n1
",1.50784,0.619559083841,2.808772899701248
"C[NH+](C)C1([C@@H](N)Cc2ccccc2Cl)CCCC1
",1.6671,0.861282051267,3.890886496911273
"CCC[NH2+][C@@H]1CCC[C@H]1CCN1CCC[C@H]([NH+](C)C)C1
",0.1275,0.69975169358,5.4150012894568755
"O=C([O-])[C@H]1CN(C(=O)N[C@H]2CCOC2)c2ccccc2O1
",-0.4976,0.824421264824,3.555419203890163
"C[C@H]1CN(C(=O)c2cn[nH]n2)C[C@@H](C)S1
",0.7707,0.7808130716670001,3.752137273690483
"O=[N+]([O-])c1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)c1
",5.0111,0.22200434383900006,2.272025258970107
"COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H]1c1cccnc1
",2.5669,0.658008587464,3.1764025178779223
"O=C(NCc1cccc(CN2CCOCC2)c1)N1CC[C@H]([N+]2=CCCC2)C1
",1.6798,0.807973909805,3.426801917372765
"CCCC(=O)N[C@H]1CCCN(C(=O)CCc2ccccn2)C1
",1.9215,0.878270048469,2.52500225228194
"COc1ccc(OC)c(-c2nc(Cn3cnc4ccccc43)c(C)o2)c1
",4.06522,0.5235161461729999,2.2218190279252004
"CCOc1cccc(/C=C/C[NH2+]C(C)(C)C)c1OC
",2.469,0.8557888814929999,3.1438794168972986
"C[C@@H]1C(=O)NCCN1C(=O)CCCSc1ccccc1
",1.9058,0.6700241757190001,2.6827370849342778
"N#CC1(NC(=O)CN2CCc3ccc(S(N)(=O)=O)cc32)CCCCC1
",1.03918,0.841335903263,2.608032774638181
"Cc1ccc(CN(C)S(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)o1
",3.2977199999999995,0.8446887435179999,2.4029612028497525
"CS(=O)(=O)c1ccc(CC(=O)N2CCn3c(C(N)=O)cnc3C2)cc1
",-0.0296,0.8440413550589999,2.517993042196709
"O=C(NCC[C@H]1CC[NH2+]C1)c1c(F)cc(Br)cc1F
",1.4305,0.868651311275,3.896466092818331
"Cc1ccc(CNc2ccc(C(=O)NCCN3CCCC3=O)cc2)cc1
",2.95932,0.798510795428,1.9206208740790447
"COC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
",1.2621,0.8174045427609999,2.8389529884146825
"CC(=O)c1cccc(NC(=O)[C@H](c2ccccc2)N2C[C@H](C)O[C@H](C)C2)c1
",3.6782,0.798073054867,3.0326080146079137
"CCOc1ccc2c(c1)CN(C(=O)Cc1ccc(F)c(F)c1)CC2
",3.4909,0.839107915561,2.049055202180064
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)ccc1O
",4.0631,0.800337799946,1.9572328039900169
"CCCNc1cc2c([nH+]n1)C(C)(C)CC2
",1.9414,0.825258268555,3.933152899023698
"N#C/C(=C\[C@@H]1C=NN=C1c1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl
",4.62588,0.572787767429,3.370962838425396
"C[C@@H](Nc1ccsc1)c1cc(F)cc(F)c1
",4.1994,0.8126069786810001,2.7720484693446146
"C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H]([NH+](C)Cc2ccccc2)CC1
",3.1446,0.499613124583,3.8429337181201615
"Cc1nn(C)c(COc2coc(CO)cc2=O)c1Br
",1.51552,0.928882570862,2.7489338547671225
"Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
",2.44882,0.7079686980769999,2.8837277294289176
"Cc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccccc2)cc1C
",3.1928400000000003,0.479246701816,2.3481236796305858
"CCNc1c(F)cccc1C(=O)N[C@H]1CCCCC1(C)C
",3.9561,0.8515433995370001,2.852601333261342
"COc1cccc(C(=O)Nc2cccc(-c3nncn3C)c2)c1F
",2.8821,0.7939443218860001,2.1736685505963536
"O=C(Cn1cccn1)NCc1ccc(N2CCCC2)[nH+]c1
",0.6138,0.892118430963,3.2396498239061136
"Cc1ccc(NC(=O)NNC(=O)COc2cccc3ccccc23)cc1Cl
",4.03332,0.573408957721,1.9646198679319284
"CN1N=C(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)CCC1=O
",2.3767,0.74790561379,2.988122523881641
"CC(C)COc1ccccc1NC(=O)N(C)Cc1ccccc1O
",4.0909,0.807993129769,2.008794227640994
"CC1(C)CC(=O)c2sc(NC(=O)[C@H]3CCN(c4ccccc4Br)C3=O)nc2C1
",4.0523,0.673017931157,3.1783082487181162
"Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cnn1-c1ccccn1
",3.68342,0.663787341944,2.3900573749310685
"C[NH+](C)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C1CCCCC1
",0.9989,0.719521154595,3.6589965164269733
"C=C(Br)Cn1c([C@@H](O)CC)nc2ccccc21
",3.3883,0.92018940423,2.939772271417853
"COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+](CCCc1ccco1)C3
",2.0859400000000003,0.4952054484040001,4.099126605919993
"Cc1cccc(Cl)c1NC(=O)c1cnn(Cc2ccccc2Cl)c1
",4.79892,0.6946799588439999,2.018084613944769
"Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)c1C
",2.99274,0.782939656745,2.4286749058553507
"COCCCNC(=O)[C@H](C)Nc1ccccc1C
",1.94812,0.7313048515459999,2.2431471122958886
"C[C@H](CNC(=O)[C@H](C)O[C@@H]1CCC[C@H](C)C1)C[C@@H](C)O
",2.4934,0.75454052618,3.772732911307252
"Cc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccccc2C(N)=O)cc1
",3.26002,0.736899917489,2.746586075714424
"C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O
",1.9027,0.557384897984,3.0738880094962227
"CC(C)(O)C(=O)Nc1ccccc1
",1.396,0.728068052259,1.7143237060527845
"C/[N+](=C1\S[C@@H]2CS(=O)(=O)[C@H](Br)[C@]2(C)S1)[C@H]1CCS(=O)(=O)C1
",0.9285,0.457646876183,5.691784230831492
"CC(C)n1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O
",4.0104,0.599742646413,3.175367180599816
"C[C@H](CCC1CCCC1)NC(=O)NCC(C)(C)C(N)=O
",2.156,0.6709137974180001,2.8758957893877177
"CCOC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
",1.3943,0.855216690301,1.9476440005196416
"O=C(NCCCc1ccccc1)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1
",2.3183,0.6565985330690001,2.8527334558343043
"Cn1cc(/C=C/C(=O)NCc2ccc(OCC(F)(F)F)cc2)c(=O)n(C)c1=O
",1.3547,0.7546731053360001,2.4676895284683305
"CN1C[C@@H](NC(=O)OCCO)CCC1=O
",-0.6743,0.6836519316959999,2.865662080905265
"C#CCOc1ccc(F)cc1NCC(=O)N1CCCCCC1
",2.6522,0.847331069609,2.232050829714229
"C[C@@H]1CN(C(=O)CCCCc2ccccc2)C[C@]1(C)O
",2.6287,0.836532872154,2.935071873354925
"O=C(c1ccc[nH]1)N1CCC[C@H](c2[nH+]ccn2Cc2ccncc2)C1
",2.0934,0.795845963873,3.7775863237280176
"O=C(NCc1ccc(F)cc1)c1ccccc1-c1ccccc1
",4.4227,0.7266145630580001,1.5014940783699302
"C=CCCCN(C)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
",2.7552,0.643349267053,2.610880263788813
"CCSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccc(F)cc1-2
",4.54222,0.564704652284,3.161157861108502
"O=C(c1cccnc1OCC(F)F)N1CCC(C2CCOCC2)CC1
",3.0043,0.807144948158,2.5807358515612577
"Cc1cccc(CC(=O)N(CCCn2cc[nH+]c2)c2nc3c(F)cccc3s2)c1
",4.02542,0.446230920023,3.18270008635639
"N#Cc1ccc(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c(F)c1
",2.35408,0.7171252639810001,3.075867241971541
"COCc1ccc(CN[C@H]2COc3c(cccc3OC)C2)o1
",2.5279,0.887078731083,2.9113254665676536
"O=C(Cc1csc(NC(=O)c2ccco2)n1)NCc1cccs1
",2.9088,0.7119035099950001,2.233903952078311
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)C1CCN(C(=O)OCC(C)C)CC1
",2.2962,0.851795099716,3.153554538830255
"COc1ccccc1NC(=O)c1c(-c2ccncn2)noc1C
",2.70092,0.792951703175,2.190771241505301
"Cc1ccc([C@H](C)[NH2+][C@@H]2CCCc3c2cnn3C)cc1F
",2.56962,0.923168869103,4.0899632716867735
"O=C(Nc1ccccc1Br)c1cc2c(cc1Cl)OCCO2
",4.126,0.8339756649060001,1.9724005435090923
"OC[C@]1([NH2+]C2CC2)CCC[C@H]([NH+]2CCCC2)C1
",-0.9354,0.6122044988399999,6.1178476598040445
"Cc1cc(C)c(NC(=O)C[NH+](C)Cc2nccn2C(F)F)c(Cl)c1
",2.20184,0.834837959114,3.930956229938963
"Cc1ccc(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)c(Br)c1
",4.27842,0.7275661937279999,3.1190284411886413
"NC(=O)c1ccc(C(F)(F)F)nc1O[C@H]1CC[NH2+]C1
",-0.0862,0.8341096251540001,4.13335112686991
"CC(C)c1nsc(N[C@H](CO)c2cc(F)c(F)c(F)c2)n1
",3.2243,0.818540115939,3.250202561796872
"O=C(NC[C@H](c1cccc(F)c1)N1CCOCC1)N[C@@H]1C=C[C@H](CO)C1
",1.4352,0.6756981354070001,3.622996246686993
"CC(C)C(=O)Nc1cccc(NCc2nnnn2C2CC2)c1
",2.2146,0.856459579516,2.257003754209091
"CC(C)[NH+](CCSc1ncnc2[nH]ncc12)C(C)C
",1.1467,0.623224276738,3.8653229638438202
"CC[C@H](C(=O)N(CC)Cc1cccc(C)c1)N1CCCC1=O
",2.74452,0.806223160351,2.757548748408764
"C[C@H]1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
",2.9804,0.809586557447,2.6213330721838113
"Cc1ccc(Cc2nc(-c3ccc4c(c3)oc(=O)n4C)no2)cc1
",3.08072,0.572486816781,2.2733605631873424
"C[C@](O)(CCc1ccccc1)CNC(=O)NC1CCCCC1
",3.0021,0.74848251897,2.5338374171171054
"Cc1cc(F)cc(S(=O)(=O)N[C@H]2CCC[C@H]2C(N)=O)c1
",1.06642,0.8829533929889999,3.099391378849432
"Cc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c1
",3.91312,0.6417663267329999,3.239673737077464
"Cc1csc(C(C)(C)NC(=O)NCCCC(C)(C)CO)n1
",2.78452,0.6735976516009999,2.8761856533992027
"CNC(=O)C[NH+]1CCC(NC(=O)N2CCC(C(C)C)CC2)CC1
",-0.1427,0.694702846822,3.629531840281525
"C[C@H]1CCN(C(=O)c2cc3c(s2)CCCCCC3)C[C@@H]1O
",3.25,0.851021995728,3.1011384346593958
"C=C(Br)CN(C)[C@H]1CC[NH+](Cc2ccccc2)C[C@@H]1C
",2.3203,0.8670822297349999,4.757773860307078
"CC(C)C[C@H](C)N1CCC(=O)N2CCCC[C@H]2C1=O
",2.0344,0.7877518390610001,3.2251671305328067
"COc1cccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nnnn32)c1
",3.5905,0.7269504929189999,3.40104025557988
"COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc3ccccc23)cc1
",4.3748,0.511715621989,1.9504122586944312
"C[C@H]1CCN(C(=O)NCCS(=O)(=O)c2ccccc2)[C@@H](C)C1
",2.2903,0.925511373562,2.9185265572904004
"[NH3+][C@H]1CC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)C1
",-1.877,0.560276965071,6.812285784486193
"N#CNC(=O)[C@H]1C[C@@H]1C(=O)[O-]
",-2.03032,0.388048762887,4.491146476784402
"CCC[C@@H]1C[C@@]1([NH3+])c1ccc(C)c(F)c1
",2.39132,0.789990738165,3.9510702407234484
"CCn1nc(C(=O)/N=c2/sc3cc([N+](=O)[O-])ccc3n2C)cc1C
",2.41392,0.537860315345,2.665916720073934
"Cc1ccc(SCCC(=O)Nc2nc3c(F)cccc3s2)cc1
",4.864719999999998,0.641471722565,2.0898034093374704
"O=C(OCc1cc(-c2ccccc2)on1)c1ccc(F)cc1F
",3.9768,0.659713445572,2.003902710036771
"COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/[O-])OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1
",3.494,0.367186672443,4.208261211348477
"CC(C)(C)c1nc(C(=O)N2CC([NH3+])C2)n[nH]1
",-0.8315,0.68263850991,3.6256990247988816
"Cc1noc(C)c1CC(=O)OCc1ccccc1N1CCCCC1
",3.5676400000000004,0.766421969869,2.188768589943196
"Cc1csc(=O)n1CCC(=O)N1CCN(CCOC(C)C)CC1
",1.17752,0.756511264689,2.410079436435371
"Cc1ccc(CN(C)[C@@H](C)c2nc(-c3ccccc3C)no2)s1
",4.60794,0.655850366999,2.8373547965559136
"O=C(CC1=CCCCC1)N[C@H]1CCCN(c2ncccn2)C1
",2.4521,0.8674498021189999,2.8997629961534535
"C[C@@H](CCc1ccc(O)cc1)NC(=O)[C@H]1CC[NH2+][C@H]1C
",0.8013,0.757291840456,4.012964519647737
"CNC(=O)C1(NC(=O)[C@H](C)NC(=O)c2ccco2)CCCCC1
",0.963,0.762718569175,2.9141296227393467
"CCc1nn(C)cc1CNC(=O)N(C)Cc1ccc(C(=O)OC)cc1
",2.1107,0.817672003839,2.3347662863438656
"C[C@@H](NC(=O)CN1CCN([C@H](c2ccccc2)c2[nH+]ccn2C)CC1)c1ccccc1
",2.4236,0.641206240462,3.5528085178296216
"COc1ccccc1CN(CCO)C(=O)Nc1cccc(Cl)c1
",3.375,0.8346082240539999,1.8966971694235382
"Cc1ccc(OCC(=O)N(C)CC(=O)N2CCOCC2)c(C)c1
",0.99944,0.823480676776,2.0533289556661405
"COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2c[nH]c3ccccc23)cc1
",4.5288,0.42041331984,2.3086781090080475
"C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C
",3.778,0.660441607993,2.731551702831391
"CCc1ccccc1NC(=O)[C@@H](C)n1nc(-c2cc(C)ccc2C)ccc1=O
",4.28924,0.69377064122,2.5979360593690046
"Cc1cc(N)c(C)c(S(=O)(=O)NC[C@H]2CCCC[C@H]2O)c1
",1.71504,0.743822809694,3.10571191644077
"COC[C@](C)(NC(=O)CS(=O)(=O)C(C)C)c1ccccc1
",1.4876,0.8356227972300001,3.0400395484943847
"COc1cc([N+](=O)[O-])ccc1C(OC(C)=O)OC(C)=O
",1.7282,0.353080281955,2.4218658679603777
"Cc1c(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cnn1-c1ccc(F)cc1
",2.86312,0.925277784066,3.509183971421953
"CC(C)[C@@](C)(O)C1(C[NH3+])CCOCC1
",0.4321,0.711912197516,4.469138334366175
"C[C@]1(C(=O)Nc2cccc(C#N)c2)Cc2ccccc2C(=O)O1
",2.66858,0.861729456371,2.7056011870884595
"O=C1N[C@@H](O)c2cc(Br)ccc21
",1.1834,0.708678940563,3.0527858910684547
"O=C(CCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc2ccccc2c1
",5.8186,0.37036386112,2.202610381539845
"C[C@H]1CCC[C@H](CN2CCS(=O)(=O)CC2)C1
",1.5431,0.747312322779,3.2307655972678644
"O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H]1C[NH+]1CCCC1
",0.537,0.8664118339229999,4.131741589195091
"CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)CC1
",-0.3985800000000001,0.774075488432,2.4170626017579533
"COC(=O)c1cn(C[C@@H](O)c2ccc(C(C)C)cc2)nn1
",1.9217,0.855920258873,2.7072047815372056
"Cn1c(SCC(=O)NCCC(C)(C)C)nc2cc3ccccc3cc2c1=O
",3.7312,0.40234998316,2.3119118079918675
"COc1ccc2c(c1)[C@@](O)(C1(C#N)CCCCCC1)CC2
",3.69318,0.8197857517630001,3.404376691351528
"O=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2cnc3ccccc32)CC1
",3.1389,0.616281723288,2.250326459982764
"CCc1ccc2oc([C@@H]([NH3+])CCO)nc2c1
",1.0556,0.8211878585,3.5535377001138446
"Cc1ccc(Sc2ccc(NC(=O)N3CCC[C@@H](CO)C3)cc2)cc1C
",4.6908400000000015,0.7843768435609999,2.600414057264516
"Cc1occc1C(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@@H](C)C3
",3.53071,0.656032458384,3.40377518621688
"CCN(CC)S(=O)(=O)c1ccc2c(c1)cc(C(=O)N1CC[NH+](C3CCCCC3)CC1)n2C
",1.8822,0.718916563385,3.498917127011323
"CNC(=O)c1ccc(C)c(NC(=O)c2cc3ccccc3[nH]2)c1
",3.08822,0.6868249264470001,1.8991532640980928
"CCOC(=O)CCCc1nc2cc([N+](=O)[O-])ccc2n1C
",2.3673,0.463309136213,2.1778033021297816
"COc1cc(OC)c(C(=O)N(C)CCC(C)C)cc1OC
",2.8305,0.7705091401899999,1.9925389501024977
"CSc1ccc(NC(=O)[C@H](C)[NH+]2CCC(N3CCO[C@H](C)C3)CC2)cc1
",1.5035,0.770000303937,4.154911517828101
"COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1
",2.5408,0.51807912094,3.19831550497922
"CCN(CCc1nccs1)C(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.9338,0.860455602618,3.0085907244077044
"Cc1ccc(F)cc1-n1nnc(C(=O)N2CCC[NH+](C)CC2)c1C
",0.38384,0.8842413082430001,3.7798270344960585
"COCC[NH2+]Cc1cn([C@@H]2CCC[C@@H](S(C)(=O)=O)C2)nn1
",-0.4838,0.71260783325,4.493888434659393
"CN(CCCC(=O)[O-])C(=O)c1c[nH]nc1-c1ccccc1
",0.6788,0.8602466206110001,2.9590386660645045
"CC1(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)Cc2ccccc2C1
",2.7884,0.901592411784,2.6161160279252003
"CC(C)COCCCNC(=O)Nn1cnc2ccccc21
",2.3521,0.769878326003,2.3924651588937085
"Cc1ccc(NC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1
",4.26952,0.508520472935,2.3290639549190733
"C[C@@H](Cc1cccs1)N(C)C(=O)Nc1ccc(Oc2cccnc2)nc1
",4.4253,0.669036724702,2.904483329613789
"CC[C@@H]1CCCCN1c1ncccc1C(N)=S
",2.4847,0.834970565834,2.7565427296829927
"CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(F)cc1Br
",3.6976,0.769984121918,1.9834231425311568
"CC(C)CC1(C[NH2+][C@@H]2CCCC[C@@H]2O)CCCC1
",2.4598,0.776316114257,4.357175172345836
"Cc1ccc(Cn2nccc2NC(=O)Cc2csc(C)n2)o1
",2.77894,0.7806936981470001,2.4575167637801645
"CC[NH+]1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)CC1
",1.1008,0.571251313669,4.021325274111973
"CN(C)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
",3.5529,0.8417008975839999,2.2474893632669435
"C[C@H]1CN(C(=O)Nc2cccc(CS(C)(=O)=O)c2)C[C@@H](c2ccccc2)O1
",3.2251,0.858983402446,2.950053164729214
"c1ccc(C[NH+]2CCCC[C@H]2c2cccnc2)cc1
",2.3917,0.8891102525929999,3.978321288116115
"Cc1nc(CSc2ccc(C(=O)N3C[C@H](C)CC[C@@H]3C)cc2)cs1
",5.00442,0.689158967945,3.031485536769279
"C#CCN1CCC(C(=O)N2CCC[C@@H]2c2ccc(C(C)C)cc2)CC1
",3.8187,0.7553232336839999,2.7226284132715155
"Cc1noc(CCCC(=O)Nc2cnn(C)c2)n1
",1.07292,0.867726193058,2.3340597698833183
"Cc1c(C(=O)N[C@H]2CCc3ccccc32)nnn1-c1ccc(Br)cc1
",3.75552,0.711042892207,2.6243619994036944
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1[nH+]cccc1O
",1.5616,0.8729662426770001,3.2535993130997203
"CC1(C)Cc2c(C#N)c([S-])nc(N3CCN(C(=O)Cc4ccccc4)CC3)c2CO1
",2.60168,0.7079327262,2.9975257974440748
"CO[C@H](CNC(=O)c1cccc(NC(=O)NC(C)C)c1)c1ccccc1
",3.334,0.699636491686,2.433723076716001
"CCc1nc(CNc2cccc(C(=O)N3CCSCC3)c2C)no1
",2.74152,0.8928305110870001,2.496763238772628
"O=[N+]([O-])c1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)ccc1F
",3.3292,0.6530687431719999,2.037955664879064
"C[NH+](Cc1coc(-c2cccs2)n1)CC(C)(C)O
",1.1887,0.865892017881,4.175026189218965
"CCN(Cc1cccc(NC(=O)c2ccnc(OC(C)(C)C)c2)c1)C(C)=O
",3.8796,0.811539789933,2.3048286645407234
"CCOC(=O)c1cnn2c(N)c(C(=O)Nc3ccccc3Cl)nnc12
",1.7889,0.68408502954,2.3505358515612578
"O=C([C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)c2ccccc2O1)N1CCOCC1
",1.4794,0.75388489175,3.189804686126254
"COc1cc(C(=O)NCC2CCCCC2)ccc1OC1CCN(C(C)=O)CC1
",3.395,0.795024435104,2.152887929278048
"O=c1c([N-]S(=O)(=O)c2cn[nH]c2)cccn1Cc1ccc(F)cc1
",2.1529,0.766894284202,3.2512495460714663
"CCc1cc(O)n2nc([C@H]3CCCN3C(=O)[C@H]3CCCO3)cc2n1
",1.8398,0.934917661543,3.6090080529998527
"C[C@@H]1CCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)C[C@H]1n1cc[nH+]c1
",1.3019,0.829545620799,4.559205072921657
"CCC(C)(C)Nc1ncnc2sc(C)cc12
",3.60022,0.860735871243,2.6467813424812
"C[S@](=O)c1ccc(C[NH2+]Cc2cc(F)ccc2Br)cc1
",2.5892,0.8747647964249999,3.764772712464642
"CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)c(Br)c1
",0.7779,0.720724961208,2.5865777403025767
"Cc1ccc(N2CCC(NC(=O)CC3CCC3)CC2)[nH+]c1
",2.08432,0.925755619562,3.2322090050475545
"CNC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)[C@@H]1C[C@H]1C
",1.8004,0.744570023511,2.7260443886898926
"CC(C)([C@@H](N)c1cccnc1N)[NH+]1CCCCC1
",0.511,0.745549396136,4.382865266142043
"C[C@]1(CNC(=O)c2cc(N)nc3ccccc23)CCCO1
",2.1159,0.908711049542,2.9464936144284515
"CN(C(=O)CN1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1)C1CCCCC1
",1.9468,0.8141458885889999,4.2686349190755015
"O=C(O[C@@H](c1ccccc1)c1nccs1)c1ccc2c(c1)COCO2
",3.956,0.6419635115300001,2.9207788393205334
"CCOC(=O)CC[C@@H](C)NC(=O)N1CC[C@H]1c1ccc(Cl)cc1
",3.5282,0.788388507112,2.8663223275856744
"CCOC(=O)c1cccc(N[C@H]2CSCC(C)(C)C2)c1
",3.8069,0.830662845383,2.9797032069701364
"Cn1cnc(CNC(=O)Nc2ccc(-n3cccn3)cc2)n1
",1.3225,0.7682564303180001,2.4668699918021417
"CCN(CC)C(=O)C[C@H](C)[NH2+][C@@H]1CCCN(c2ccn(C)n2)C1=O
",0.1259,0.789010476797,4.280439156678781
"O=C(Cc1ccc[nH]1)NC[C@H]1Cc2ccccc2O1
",1.6771,0.8812093492749999,2.834511904553766
"Cc1ccc(NC(=O)[C@@H]2[C@@H](C)Nc3ncnn3[C@H]2c2ccc(Cl)cc2)c(C)c1
",4.20664,0.6688839783470001,3.6528127127915457
"CCOC(=O)N[C@@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1
",1.4235,0.870330805449,2.8463589902725417
"CCN(C[C@@H]1CCOC1)C(=O)c1nnn(-c2ccccc2Cl)c1C
",2.72772,0.829073202237,2.8979535219682
"Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccco2)cc1N1CCOC1=O
",3.28682,0.919698664298,3.1729525346052023
"CCc1nn(C)c(N2CCC[C@@H](c3nc(C(C)C)cs3)C2)c1[N+](=O)[O-]
",3.8546,0.5765169700330001,3.3505877519120544
"CCC(C)(C)NC(=O)CN(C)c1ccc(C(F)(F)F)cc1C=O
",3.2589,0.801353464181,2.611655926819987
"C1=C(CN[C@@H](Cn2cncn2)c2ccccc2)COc2ccccc21
",3.085,0.744351072084,3.0259493840190785
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(Cc3ccccc3)[C@H]2c2ccccc2Cl)s1
",3.99414,0.545561072566,3.106196883877331
"CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)s1
",2.9701,0.753461204055,2.281673924652079
"C=CCC[C@@H](C)[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1
",1.9643,0.8004552811010001,3.8990249392723686
"CN(C(=O)CSc1nc2ccccc2o1)[C@H]1CCCc2ccccc21
",4.4559,0.622548495672,2.7438091016165487
"COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(O)c2)c1
",3.4137,0.81471286583,3.1524530753356923
"C[NH+]1CCN(CCS(=O)(=O)OCC(F)(F)C(F)F)CC1
",-0.9365,0.509420697066,4.21287631788781
"C=C1C=C(C)[C@H](C(=O)/C(C)=C/c2ccc(OCC)cc2)C(=O)N1
",3.2637,0.6595105909610001,3.3902406460909944
"O=C(Cc1cccc2ccccc12)NOCC(=O)NC1CC1
",1.7087,0.8041102861220001,2.0904024780658776
"CCCCc1ccc(C(=O)c2cccnc2)cc1
",3.6552,0.725469254704,1.6699731182996072
"O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2)N1CCOCC1
",4.1874,0.712519841849,3.3830974369863167
"C[C@H](c1ccncn1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
",5.3276,0.342125165225,3.046265958978143
"Cc1ccc(C[NH+](CC(=O)NC(=O)NCC(F)(F)F)C2CC2)cc1C
",1.23884,0.7250646395999999,3.8525533886115007
"Cc1ncccc1CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.69022,0.847428013204,2.836432862365916
"CC(=O)[C@H](C)CSc1nnnn1-c1cccc(C)c1C
",2.59634,0.7899835360240001,2.8805648802968093
"COc1ccccc1CNC(=O)CN1C[C@@H](C)C[C@H]([NH3+])C1
",0.2637,0.837520411937,3.3107017332252364
"O=C(N[C@@H](C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
",3.1032,0.648596147509,4.072945861502637
"Cc1csc(S(=O)(=O)CC(=O)N[C@H]2CCCC[C@H]2C)n1
",1.92012,0.925957920756,3.2878487215067747
"C[C@H]1CCCC[C@H]1OCC(=O)NCC(C)(C)c1ccncc1
",3.0707,0.868006850239,3.1447882706695665
"Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)c1
",0.98402,0.7818473142290001,3.4958223525954373
"CN(C)c1cccc(C(=O)NC[C@@]2(O)CCOc3ccccc32)c1
",2.1527,0.906825448915,2.842611666764581
"CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1
",3.7822,0.664199405986,2.715910771854668
"CC[C@](C)(NCc1nc(-c2ccco2)no1)c1nccs1
",3.2011,0.7420105780830001,3.389143160456195
"CCN(C)S(=O)(=O)N1CC[C@@H]1c1ccc(Cl)cc1
",2.2833,0.854364556602,2.7860648077432977
"Cc1ccsc1C[NH+]1CCC(n2cc([C@H](O)c3ccccc3)nn2)CC1
",2.14972,0.7271075118000001,4.081089645403263
"CCC([NH3+])(CC)C(=O)NCC12CC3CC(CC(C3)C1)C2
",2.1197,0.79857061891,4.478676460735817
"CCN(C)c1ccc(-c2noc(Cn3cnnn3)n2)cc1
",1.2275,0.704758081277,2.5178108335469234
"CC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)c1nnn[n-]1
",0.0824,0.7664471495749999,3.6477919835066617
"COC(=O)COc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1
",3.3042,0.6209104469910001,2.2264384334537546
"CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3F)nc21
",3.0666900000000004,0.567638786988,2.3902171224642683
"N#C[C@@]1([C@@H](O)c2ccc3c(c2)OCCO3)CCOC1
",1.42148,0.880349623434,3.7287091423671272
"CC[C@@H](C)S(=O)(=O)NC1(c2ccc(F)cc2F)CCOCC1
",2.6884,0.8974280000370001,3.343539505029192
"C[C@](O)(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccs1
",2.9472,0.640184990532,2.8984271973368845
"Cc1ncccc1Oc1nccnc1[C@H]1CCCN(C(=O)CN2CCCC2=O)C1
",2.30072,0.773142686657,3.1037048056273973
"COC(C)(C)C[C@H](C)NC(=O)N(C)[C@@H]1CCC[C@@H](C)C1
",3.4101,0.8233603956300001,3.5868937804812417
"O=C1C(=O)N(CC[C@H]2CCCC2=O)c2cc(F)cc(F)c21
",2.2534,0.8050072739730001,3.0782005375053743
"COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)NCc3cccs3)C2)cc1
",2.9947,0.792293624536,2.4849177901538315
"C[C@@H](Cc1nnc(NC(=O)Cc2ccc(F)cc2)s1)c1ccccc1
",4.2046,0.692183074725,2.480021614788308
"Cc1ccc(Cc2nc(C(=O)NC3(C#N)CCSCC3)cs2)cc1
",3.5615,0.886555055357,2.7158354795753024
"CCc1nn(C)cc1NC(=O)[C@H](Cc1cccc(OC)c1)NC(C)=O
",1.6769999999999998,0.806654721682,2.761760996059211
"O=C(c1cc2ncc(Br)cn2n1)N1CCN(Cc2ccccc2F)CC1
",2.5889,0.6548381961199999,2.339404258694429
"O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC(=O)NCc1ccccc1
",4.8618,0.34127867422700003,2.1249381744744973
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCC(=O)NCCc2ccccc2)C1
",-0.2899,0.5728492646660001,3.5967710571312708
"O=C(NN=C1CCC(=NNC(=O)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1
",4.4392,0.69042328052,2.4660463908165102
"CCn1nc(C)c(NC(=O)c2cc3sccc3n2Cc2ccccc2F)c1C
",4.97574,0.495673461954,2.4488871941271224
"O=C(NCCOCc1ccccc1)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.7557,0.7434768500460001,3.0209698549776722
"CCOC(=O)c1cccc(N[C@@H]2CCC[C@H]2C(N)=O)n1
",1.3242,0.800413508093,3.0610644557725086
"COc1ccccc1C(=O)NC(=O)CSc1ccc(C)c(C)c1
",3.3607400000000003,0.838593045798,1.8704190998969104
"COCc1cc([N+](=O)[O-])ccc1NCc1ccc2c(c1)OCCCO2
",3.5146,0.623050823006,2.287833928484336
"O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)NCCc1ccc(Cl)cc1
",4.3386,0.502397346818,2.2231962586944314
"COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C(C)C)c([N+](=O)[O-])c1
",2.684,0.371900480303,3.0174721729863
"CCONC(=O)c1csc(-c2ccc(C(C)C)cc2)n1
",3.6148,0.8338930598790001,2.2151611250617678
"CC[C@@H](C)NC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2)CC1
",3.56052,0.681219478028,2.8525696335462385
"O=C(N[C@@H]1CC[NH2+]C1)c1cc([N+](=O)[O-])c[n-]1
",-1.3825,0.515369175662,5.433790007806152
"Cc1cc(-c2cnc(N3CCCC3)nc2C2CCN(c3nccc(C)n3)CC2)on1
",3.52264,0.636787610105,2.75942578098994
"C[C@@H](CCl)CS(=O)(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
",3.3856,0.742470686195,4.837751941989373
"O=C(CCn1ccc2ccccc21)N1CCC(OC[C@H]2CCCO2)CC1
",3.218,0.785925949161,2.804557735208194
"C[C@@H]1CN(C(=O)NCc2ncnn2C)C[C@@H](c2ccccc2)O1
",1.4867,0.940275516955,3.1621440277604984
"COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1[N+](=O)[O-]
",4.0178,0.467588629493,2.0392188595122938
"CSCC[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2[nH]1
",5.1862,0.424138482198,2.7932707396933325
"O=[N+]([O-])c1cccc(OCc2nc(-c3ccncc3)no2)c1
",2.6188,0.524684172536,2.124476241802141
"C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
",3.7675,0.575477396492,2.8289883129832947
"CC(C)c1nc(CN(C)C(=O)[C@H]2CC=CCC2)cs1
",3.5812,0.769266416666,3.1192318402784185
"CN(Cc1nc2ccccc2o1)C(=O)[C@H]1CCC(=O)N(CCN2CCOCC2)C1
",1.357,0.736455473124,2.9863092012317924
"C[C@@H](Sc1nnc(N)s1)C(=O)NC1CCCCCC1
",2.4399,0.658976881927,2.7090802195720816
"CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C
",3.589,0.523870363852,4.053256095014152
"C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(F)cc1
",2.6926,0.8385760572750001,2.4162466441401467
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)CC1CCCC1
",4.0645,0.7845922099670001,2.6482490761010062
"CCSc1nnc(N)n1[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1
",2.3746,0.621667493082,2.6856098768602266
"C[NH2+][C@@H](CC[C@@H]1CCCCO1)[C@H](C)c1ccccn1
",2.0962,0.85685593839,4.1012520084401585
"COc1ccc(COC[C@@H](O)C[NH+]2CCc3sccc3C2)cc1
",1.2754,0.8107906550570001,4.0474488811160985
"CCOC(=O)c1c[nH+]c2c(OC)cccc2c1N1C[C@@H](C)C[C@@H](C)C1
",3.3215,0.7849854070829999,3.8730349515027687
"Cc1cccc(OC(F)F)c1NC(=O)N1CCC[C@H](C(=O)NCC2CC2)C1
",3.3665199999999995,0.7786590693369999,2.7942481096804577
"CCOC(=O)c1cnc([C@@H]2CSCCO2)nc1[O-]
",0.5314,0.754453146644,3.922621664332088
"CCOc1cc(/C=N/NC(=O)c2nonc2C)ccc1O
",1.24622,0.640551961463,2.4440908173030955
"CS(=O)(=O)c1ccccc1C(=O)N1CCC(OCc2ccc(F)cc2)CC1
",3.0506,0.776912718451,2.069202480056644
"Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCCSc4ccccc43)c12
",4.11932,0.537159595886,3.344658518936136
"C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1
",4.2183,0.769964522134,3.712341611383193
"CCC[NH+]1CCC[C@@](CO)(Nc2cc(C)cc(F)c2)CC1
",1.75592,0.779810006818,4.585568747566825
"C[C@H](NCc1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1
",4.2051,0.8327082643449999,2.6145878074208606
"CCOC(=O)[C@]1(NC2CC2)CC[C@H]([NH+]2CCC[C@@H]2C)C1
",0.66,0.740765690253,5.099332779417134
"CC[NH2+][C@H](C1CCCC1)[C@H]1C[NH+]2CCN1CC2
",-1.2888,0.661972543887,6.386391594910392
"COc1ccc([C@H](NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)C2CCOCC2)cc1
",2.5376,0.780638779801,3.129744474274503
"Cc1c(C(=O)N2CCC[C@@H]([NH2+]Cc3ccccc3)C2)cnn1C(C)C
",2.14062,0.909057268411,3.603003927897734
"CC1(C)CCC(NC(=O)NC[C@@H](O)c2ccc(F)cc2)CC1
",3.1271,0.789491594085,2.6692466046508816
"Cc1c(CNC[C@]2([NH+](C)C)CCC[C@H](C)C2)cnn1C
",0.91152,0.852743444583,4.405548022206075
"CCCN(Cc1ccccc1)C(=O)[C@@H]1CC[NH2+][C@@H]1C
",1.3969999999999998,0.8633826418289999,3.738070680828665
"CC[C@H](C)[C@H](C(=O)OCc1cn2cc(Cl)ccc2n1)N1C(=O)c2ccccc2C1=O
",3.7418,0.430787859133,3.2779759898225582
"COc1ccc([C@H]2OCC[C@H]2CCl)c(Cl)c1OC
",3.6736,0.770643814701,3.4503867017576013
"CCc1ccc([C@@H](CO)NC(=O)c2ccn(C(C)C)n2)cc1
",2.4898,0.860282197614,2.66841129569754
"C[C@@H](Oc1cccc(C=O)c1)C(=O)NCC1([O-])CCC1
",0.6656,0.788251777944,3.2362977474296777
"COc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2cccs2)cc1
",1.5275,0.599295674897,2.2123905537029915
"Cc1ncsc1C(=O)N1CCCc2cc(OC(F)(F)F)ccc21
",3.94312,0.801869669785,2.502831359512296
"[NH3+][C@@H]1CCC[C@@H](C(=O)N2CCO[C@H](CC(=O)[O-])C2)C1
",-1.8455,0.691337194033,4.4878794685272405
"CCC[C@H]1CCCC[C@@H]1NC(=O)NCC
",2.6644,0.735945715782,2.8863405703937786
"Cc1ccccc1[C@H]1CCCN(c2ccc(Cn3cc[nH+]c3)cn2)C1
",3.43792,0.717716407631,3.5442281116698053
"C[NH+]1CC2(CC[NH+](Cc3cccc(O)c3)CC2)C[C@H]1C(=O)[O-]
",-2.4058,0.6169050090020001,6.120263301886691
"Cc1cc2ncc([C@@H](C)[NH2+][C@H](c3nc(C)no3)C(C)C)c(C)n2n1
",2.05926,0.7776321453399999,4.353976918916543
"C[C@H]1CC[C@@H](NS(=O)(=O)CCC2CC2)[C@H](C)C1
",2.5306,0.8230747883849999,3.440080081538806
"CCc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)s1
",3.725,0.7897603545020001,2.792636038112516
"CC[NH2+][C@@H]([C@@H]1CCOC2(CCOCC2)C1)[C@@H](C)OC
",0.949,0.8220898684710001,5.24420687423131
"CN(C)C(=O)[C@H]1CCC[NH+](Cc2cc(F)cc(F)c2)C1
",0.8479,0.8874955623630001,4.321496833394887
"O=C1[C@H](N2CC[NH+](Cc3cccc4cn[nH]c34)CC2)CCN1c1ccccc1
",1.0689,0.7258748051809999,3.92391747378406
"CC(C)(C)n1cc(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)cn1
",3.6937,0.835611853515,2.5304203039900184
"COc1cc(CNC(=O)NC[C@H]2CCC[NH+](C(C)C)C2)ccn1
",0.5927,0.7319635701520001,4.088395948147803
"O=C(CCn1ccccc1=O)Nc1ccc(-c2nc3ccccc3o2)cc1
",3.6853,0.573397691283,2.053872407797124
"c1cc(-c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)ccn1
",3.9614,0.738964829591,4.116850356197468
"CCOc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NC[C@H]2CCCO2)cc1
",3.0776,0.7742646175,2.948342153330868
"CS(=O)(=O)c1cccc(NCc2ncn(-c3ccccc3)n2)c1
",2.2829,0.778838296179,2.2701726401067006
"Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2cc3occc3n12
",2.64722,0.568208559928,2.4800798079918667
"O=C(NCCO)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
",1.5736,0.770086213699,2.1134534343654945
"CCOc1ccc(-n2ccn(CC(=O)Nc3ccccc3OC)c(=O)c2=O)cc1
",2.0452,0.621314797724,2.133005634466816
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)cc1
",1.9604,0.903662524929,2.0845907966162027
"CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(Cl)cc1
",5.6481,0.5614661972789999,2.187572601611178
"CC[C@@H](Oc1ccccc1F)C(=O)N1CCC(c2noc(-c3cnc(C)cn3)n2)CC1
",3.53772,0.582144730027,3.1022603613843325
"COc1ccc(-c2nonc2NC(=O)COc2ccc(C)c(C)c2)cc1
",3.37954,0.716814477985,2.086917847052017
"O=C(c1ccccc1-n1cccn1)N1CCN(Cc2cccc(F)c2)CC1
",2.9694,0.707802350308,2.050933167290797
"COc1ccc2c(c1)CC[C@H]([NH+]1CCC(OC)CC1)[C@@H]2[NH3+]
",-0.0133,0.846872222655,4.793380742351702
"COc1ccc(Cl)cc1NCC(=O)Nc1ccc(C(F)(F)F)cc1
",4.418,0.7959840999240001,1.850109727066941
"CCCNC(=O)c1csc(-c2cccs2)n1
",3.0114,0.8988693121760001,2.092160515482112
"COc1ccc2c(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)coc2c1
",2.3212,0.6015018866699999,2.2414407822540827
"Cc1cc(=O)n2nc(N[C@@H](C)C(=O)NCc3ccc(OC(C)C)cc3)sc2n1
",2.36342,0.631291325678,2.9036875386589447
"[NH3+]C[C@H]1CC[C@@H](C(=O)OCc2cccs2)O1
",0.5808,0.8005278912010001,3.942912018672547
"C[C@@H](c1ccc[nH]1)[NH+]1CC[C@H](NC(=O)OC(C)(C)C)C1
",1.2576,0.7895965343219999,4.731182636530853
"C[C@@H](C1CC1)N1CCO[C@H](CC(=O)[O-])C1
",-0.3743,0.660906947375,3.87346085986041
"CCN(C(=O)C[NH+](C(C)C)[C@H]1CCCC[C@@H]1O)c1ccccc1C
",1.94472,0.840395703618,4.214180204569994
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H](C)CC[NH+](C)C
",-1.0397,0.616845131721,4.072606581461418
"COc1cccc(C[NH+](C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1OC
",1.4824,0.7809284402689999,3.7888755477142615
"Cc1c([C@@H]2CCC[NH+]2Cc2cc(F)cc(F)c2)cnn1C
",1.92672,0.922677732657,4.436743714972302
"C[C@@H](CNC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1)Oc1ccccc1F
",2.248,0.803964033313,3.3707985151391067
"C[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CCSc1nc(C)n[nH]1
",-0.18728,0.650848268053,4.9145590697981865
"O=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1F
",3.7627,0.466064472593,2.043033463330678
"COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(C(C)=O)CC2)C1
",-0.5577,0.608084982113,4.363034248930854
"Cc1ccc(N2C[C@H](C(=O)N3CCC[C@@H](C(=O)[O-])C3)CC2=O)cc1C
",0.64484,0.8214098372130001,3.232712772811892
"CCOc1ccccc1C[NH2+][C@@H](CC)c1ccccc1
",3.3,0.806221961338,3.20597775225244
"O=C([O-])CC1C[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)C1
",-2.0208,0.671420564575,5.843356976296871
"CSC[C@@H]1CCN(S(=O)(=O)c2ccc(OC(C)C)cc2)C1
",2.8474,0.799204154858,2.67696287172288
"CC[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
",4.5742,0.565880181924,2.5411915832955567
"COc1ccc2sc(OC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc2c1
",4.3378,0.505927526386,2.3136676666904457
"O=C(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
",4.5865,0.453747786774,1.9622703937567465
"CCOC(=O)CC(=O)C[C@H]1CCCO1
",1.0778,0.498484319158,2.7595091003984797
"O=C(CNCc1ccc(F)cc1F)Nc1ccc(F)c(F)c1F
",3.1104,0.64492309548,2.105093619127681
"Cn1cccc1CNC[C@@H](c1ccc(Cl)cc1)n1cccn1
",3.2542,0.7453810263699999,2.9463216204138067
"C[C@@H](CN1C(=O)C(C)(C)S1(=O)=O)C(=O)[O-]
",-1.6769999999999998,0.616583881346,4.419479017166101
"Cc1cc(C)n(C2C[NH+]([C@@H](C)C(=O)Nc3nccs3)C2)n1
",0.42324,0.878875771428,4.0548318372401235
"Cc1nc(Nc2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCC3
",4.39332,0.708726269385,2.424420051145457
"C=CCn1c(SCc2cc(C)ccc2C)nnc1-c1cccnc1
",4.43524,0.471865835766,2.269094342451556
"CC[C@H](C)[C@H](NC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1)C(=O)OC
",3.599,0.6152165572380001,3.0076194474974827
"C[C@@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1cc2ccccc2o1
",3.2547,0.756699240908,2.708933153249846
"CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C(C)(C)C)C1
",4.4243,0.663817617878,3.0763994399958166
"CC(C)[C@H](CO)[NH2+]Cc1ccc(-n2ccnc2)cc1
",0.9526,0.824228373815,3.771649450341311
"CCC(CC)[C@@]1(CC)CCCCC[NH2+]1
",2.7088,0.711819899109,4.615713834126289
"N#Cc1cccnc1Nc1cccc(Cn2cccn2)c1
",2.94168,0.7873614972699999,2.2177657047994157
"CCCCN(C)C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",3.0533,0.887060116453,3.2238307410472125
"CCC[NH2+][C@H]([C@@H](C)CC)[C@@H]1CCO[C@]2(CCSC2)C1
",2.6768,0.808907593301,5.6789079178834925
"CCOC(=O)[C@]1(NC)CCC[C@H](N2C[C@H](C)O[C@H](C)C2)C1
",1.5595,0.805644562929,3.905628082669309
"O=C(N1CCS(=O)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1C2
",2.6264,0.851014174849,4.492074081508203
"C[NH+]1CCC[C@H]1CCN1c2ccccc2C[C@H]1C(N)=O
",-0.0298,0.833769028441,4.557440965570235
"CCN1CCN(C(=O)c2cn(C)cn2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O
",3.2503,0.631222459246,3.0278458410731806
"Cc1nccn1Cc1cccc(CNC(=O)NCc2ncn(C)n2)c1
",1.36772,0.7172801004549999,2.587662774638181
"CCCN1CCc2nc(NC(=O)c3ccccc3C)sc2C1
",3.47192,0.918953648144,2.1414266538900537
"Cc1nc(C2CCN(C(=O)NCc3cnc(C)s3)CC2)no1
",2.23214,0.939252943521,2.621323357186757
"CCN(CC(C)(C)C[NH3+])C(=O)c1c(Cl)cccc1[N+](=O)[O-]
",1.9784,0.64599994584,3.0393180260265757
"CONS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@H]2c2cccc(F)c2)cc1
",1.9513,0.771916923274,2.9542476987555166
"Nc1cc(C(F)(F)F)ccc1-c1nc2cc(Br)ccc2[nH]1
",4.5934,0.599063642085,2.343482081970631
"O=C(N[C@@H]1CC[NH+]2CCCC[C@H]12)c1cc2ccccc2cc1OC(F)F
",2.3807,0.8786893734919999,4.287362400533147
"CC(C)CC1CCN(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)CC1
",3.1607,0.864868902791,2.8581873296137883
"COc1ccc(NC(=O)Cc2c(F)cccc2F)cc1OCC(N)=O
",2.0187,0.8032013654219999,1.9895656174475445
"COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1NS(C)(=O)=O
",2.17592,0.813991928918,1.8944990761793663
"CCc1nnc2sc(NC(=O)COc3ccccc3)nn12
",1.7657,0.782245106918,2.197245133673027
"COc1cccc2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)oc12
",3.4131,0.738575702298,2.7619219574724148
"Cn1cc(S(=O)(=O)N(CCC#N)CCC#N)cc1C(=O)[O-]
",-0.7933399999999999,0.678076782137,3.1824774116409613
"Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)cc1C
",5.04284,0.404742152397,3.179779371470924
"CC[C@@](C)(NC(=O)N(C)[C@@H](C)C(C)C)C(=O)[O-]
",0.5909,0.7823288766580001,3.9194938136501984
"Cc1sc(NC(=O)c2ccc(-c3ccccc3)[nH]c2=O)nc1-c1ccc(OC(F)F)cc1
",5.32752,0.399414380353,2.3603494008912893
"Cc1cc2oc(=O)cc(C)c2cc1NC(=O)Cc1n[nH]c2ccccc12
",3.46734,0.543532886094,2.3761864541206257
"Cc1ccccc1OCCN1C(=O)N[C@@](C)(c2ccco2)C1=O
",2.4340200000000003,0.860310517689,2.7083192935973344
"C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(C)cc2c1=O
",3.59142,0.202172109222,2.4480791422958
"CCc1onc(C)c1NC(=O)NC1(c2ccccc2)CCCC1
",4.136419999999998,0.857153244673,2.6445201925542534
"CCc1nn2c(c1-c1ccccc1)NC(=O)[C@H]2CC(=O)Nc1ccc(C)c(C)c1
",4.25134,0.658214483319,3.031660862984673
"O=C([O-])c1c(F)cccc1N1CC[C@@H]([NH+]2CCCCC2)C1
",-0.1633,0.8688380940389999,4.487217460582297
"C[C@H]1CCC2=C3C(=O)N=C(CCl)N=C3S[C@H]2C1
",2.7944,0.6822168021899999,4.6402854345293205
"C[C@@]1(c2ccccc2)O[C@@H](O)C[C@@H]1n1nc2ccccc2n1
",2.6265,0.7867553909370001,3.625121085563936
"CCOC(=O)C1CCC(Nc2cccc(CN3C[C@H](C)O[C@@H](C)C3)c2)CC1
",3.8296,0.743256942298,2.973584362478832
"COC(=O)CC[NH+](C1CCOCC1)[C@H]1CCC[C@@H](C)C1
",1.1921,0.780565886261,4.673758374477117
"COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C)cn2)C12CCCCC2
",3.91742,0.788367499288,3.506706292644885
"O[C@@H](CO[C@@H]1CCCc2ccccc21)C[NH+]1CCC2(CC1)OCCO2
",0.8633,0.8418111405419999,4.857385607809713
"C[C@H](NC(=O)[C@@H](C)Sc1nnnn1C1CC1)c1ccc(Cl)cc1Cl
",3.6728,0.7465262770990001,3.0643125832522085
"c1ccc(-c2nnc3n2N=C2c4ccccc4CC[C@H]2S3)cc1
",3.618,0.670485837547,3.0860214392109193
"CC[NH2+][C@H](c1cccc(OCC)c1)[C@@H]1CCCO1
",1.8887,0.8417085584389999,3.8276513644794954
"CC(C)/C(C=O)=C\c1ccc(-n2cccn2)cc1
",3.1106,0.599860048986,2.6132009463539063
"O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2F)oc1NCc1ccc(F)cc1
",4.8359,0.400684778159,2.5095759118892644
"CCCn1c(S(=O)(=O)[C@H](C)c2cccc(C)c2)n[nH]c1=O
",1.82472,0.918971940771,3.188966124549909
"O=C(NCCCOc1ccc(F)cc1)c1scc2c1OCO2
",2.8148,0.82522700733,2.2885250398790635
"CC(C)(C)C(=O)NCCNC(=O)Cc1csc(-c2ccoc2)n1
",2.2241,0.7950107368960001,2.5374229460507567
"CC(=O)/C=C/c1ccccc1Oc1ccc(Br)cc1F
",4.9827,0.705660061081,2.0924050811057238
"CS(=O)(=O)c1ccc(O[C@@H]2CC[C@H]([NH3+])C2)c(S(C)(=O)=O)c1
",0.0354,0.859963894675,3.760217830263791
"Cc1ccccc1C(=O)NC(=S)NNC(=O)c1ccoc1C
",1.84574,0.585269893226,2.1562050721930617
"Cc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)cc1C
",4.88114,0.662159445312,2.67902943235778
"COC(=O)c1cccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c1
",3.9981,0.491480759341,2.1051331546452143
"CC[C@@H](CBr)C[NH+](C)[C@@H](C)Cc1cccs1
",2.6149,0.7365425439319999,4.687652169634601
"CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CCOC
",3.6281,0.644949907902,2.2713018387360098
"O=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
",3.0106,0.7391643644879999,2.0531045261621745
"O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccc2ccccc12
",4.601,0.367706604115,2.1579259929601644
"COC(=O)CCC1CC[NH+](Cc2c(C)nn(-c3ccccc3)c2C)CC1
",2.2372400000000003,0.809765926023,3.3120685747027463
"COc1n[nH]c(C(=O)NCc2ccncc2)c1[N+](=O)[O-]
",0.6515,0.621671071581,2.4736465646222072
"CC(=O)Nc1cccc(NC(=O)C(=O)N(C)CCc2cccs2)c1C
",2.65452,0.802843144315,2.321622473634836
"[NH3+]CCOCC(=O)N(Cc1ccccc1)c1ccccc1
",1.4783,0.791097905306,2.405123569990808
"COc1cccc(SCC(=O)N[C@@H]2CCO[C@H]2c2ccccc2)c1
",3.4337,0.799540510232,2.924196519316143
"Cc1n[nH]c2c1[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)C(C#N)=C(N)O2
",3.8497,0.7059895249699999,3.4041575573668563
"CC[NH+](C)[C@H](C[NH3+])c1cc(OC)ccc1OC
",-0.4786,0.733107394323,4.442358553258416
"O=C(CCc1nnc(-c2ccccc2)o1)NC[C@H]1C[C@@H]1c1ccccc1
",3.5891,0.691483053574,2.8336045734211552
"N/C(=N\O)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1
",2.8849,0.207236909734,4.119228166219268
"O=C(Nc1ccc(Cl)cc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.5159,0.8592191797609999,1.8510951922205976
"Cn1c(CCNC(=O)[C@H]2COc3ccccc3O2)nc2cc(NC(=O)c3ccco3)ccc21
",2.9173,0.467570211435,2.9030984432405558
"CC(C)(C)[C@H](C#N)NC(=O)Cc1cc(F)ccc1F
",2.56178,0.911786869654,2.985362783674645
"COC[C@H](C)[NH2+][C@H](CCC#N)c1ccccc1
",1.62978,0.7845263311499999,4.037986396067781
"Cc1ccc(OC[C@H]2CCC[NH2+]C2)c([N+](=O)[O-])c1
",1.25542,0.654190508005,3.717885917725752
"Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](C)CO
",0.7014199999999999,0.62367657471,2.8650179485098093
"Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc21
",2.7964,0.7002684629979999,2.750616016652776
"O=S(=O)(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc2c(c1)OCCCO2
",2.3219,0.705934807195,2.49427118021176
"CC(C)c1nc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)cs1
",4.03,0.697009826732,2.3539473900227956
"C[C@H](Sc1nnc(NCCc2cccs2)s1)C(=O)N1CCc2sccc2C1
",4.3812,0.533490845801,3.121673239183864
"CC[C@H]1CC[C@H](C(=O)[C@@H]2CCOC3(CCC3)C2)C1
",3.7311,0.740789442871,4.20850020436085
"Cc1ccc(SCC(=O)N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)cc1
",3.44912,0.530776994355,2.2885277883942994
"CC(C)(C)c1ccc(C(=O)[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1
",3.4516,0.756675035287,3.055191924064516
"COc1ccc(NC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1OC
",3.7684,0.812109403346,2.0476640008981715
"CCOC(=O)CSc1cc(OC)cc(F)c1[N+](=O)[O-]
",2.3977,0.34624739155999995,2.4255503009905808
"CC1=C[C@@H](C(=O)N/N=C/c2cc(Br)ccc2O)N=N1
",2.343,0.661346817837,3.6678216806267496
"COc1ccc(CN(C)C(=O)CSC2CCCC2)cc1OC
",3.338,0.7571786426549999,2.1406871288989158
"C[C@H](CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
",3.3469,0.9005542728589999,2.289048249491316
"Cc1csc(NC(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)n1
",3.4267199999999995,0.7249461725390001,2.7516141357789423
"COCCNC(=O)c1nnc(-c2oc3ccc(C)cc3c2C)o1
",2.4758400000000003,0.72682220397,2.4953047433880347
"C[C@H]([NH2+]C[C@H]1CN2CCCC[C@@H]2CO1)c1cccc(OC(F)(F)F)c1
",2.4629,0.877263025549,4.1836692956751635
"CCc1ccc(O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
",3.5632,0.636841946643,2.22173106504704
"Cc1nc(C)c([C@@H](C)N[C@@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)s1
",2.30504,0.8959757116429999,4.825258878318231
"COc1ccc(C)cc1[C@@H](C)[NH2+][C@H](C)c1ccccc1N(C)C
",3.45522,0.865872311213,3.603927444343915
"Cc1nc(CNC(=O)CC[C@@H]2CCCO2)sc1C
",2.33534,0.892500475721,2.8082479086759786
"COc1c(Cl)cccc1NC(=O)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
",2.54298,0.828104117754,3.6977258078897153
"CS(=O)(=O)CC[C@H]1Nc2ncc(Br)cc2NC1=O
",1.0114,0.8734480059119999,3.422970930192278
"COC(=O)[C@@H](O)C1CC[NH+](Cc2n[nH]c(=O)[nH]2)CC1
",-2.5732,0.474293925019,4.8524907662581
"COc1ccc(C[NH+]2C[C@H](C)C[C@@H](C)C2)cc1[N+](=O)[O-]
",1.6642,0.679029601187,4.25826270752076
"Cc1ccc(NCC(=O)N2CCOCC2)cc1Cl
",1.91912,0.916094402951,1.925356602462504
"CCC(CC)[NH+](CC(C)C)[C@H]1CCCC[C@@H]1C[NH3+]
",1.5166,0.6987648490180001,5.40177196029531
"CCO[C@H](C)c1nc(CN(C)C(=O)NC[C@H]2CC=CCC2)cs1
",3.7383,0.749069860727,3.589987664124136
"Cc1cccc(N2C[C@H](C(=O)Nc3c(C(N)=O)oc4ccccc34)CC2=O)c1C
",3.14014,0.702895712453,2.761128676201269
"CCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
",2.7107,0.462574425334,2.3547751800135046
"CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnnn1C
",2.6577,0.7386758039899999,2.2619533697970957
"CC[C@@H](C)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
",4.37059,0.558949659248,2.9249021080690376
"Cc1[nH+]cn([C@@H]2CCC[C@@H](O)C2)c1C
",1.39504,0.730062737851,4.52430646500812
"CCN(Cc1ccccn1)C(=O)N1CCC[C@H](C(=O)[O-])C1
",0.4854,0.824637322762,3.1013811111689997
"O=C(Oc1ccc(Br)cc1)c1cc(-c2ccccc2)on1
",4.3233,0.5026018020840001,1.914586117279585
"O=C(c1ccc2[nH]cnc2c1)N1CCn2c1nc1ccccc12
",2.573,0.5861290392230001,2.4953212209376345
"O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NCCc2ccccc2)cc1
",3.0082,0.6313838198189999,1.908172984542542
"O=C(COc1cccc(Cl)c1)N/N=C/c1cc2ccccc2nc1Cl
",4.0707,0.400702676293,2.137451236176643
"Cn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1cccc([N+](=O)[O-])c1
",1.4097,0.333440092068,3.2146013745029616
"OCC[NH+](Cc1csc(-c2ccco2)n1)C1CCCCC1
",2.113,0.862612460651,4.12589880053267
"CCCCN1C(=O)NC(=O)/C(=C2\C[C@H](c3ccc(OC)cc3)N(c3ccccc3)N2)C1=O
",3.2838,0.526581424715,3.0012015842366813
"CCOC(=O)C1=NN(c2cccc(OC(C)C)c2)[C@@](C)(C(=O)[O-])C1
",1.1116,0.733831275997,3.4449157565661817
"Cc1ccnc(Sc2oc(C=O)cc2Br)n1
",3.10422,0.635449387665,3.0810069368867934
"O=C(NNC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)c1cccnc1
",2.0489,0.6898182100620001,2.5856524959239024
"O=c1cc(C[NH2+]C2COC2)nc2ccccn12
",-0.8433,0.7855143652619999,3.5105168173193624
"O=C(Nn1cnc2ccccc2c1=O)c1cc(F)c(F)cc1Cl
",2.712,0.7289362610269999,2.2319140518199863
"COc1cc(C(=O)N2CCC[C@H](C)[C@@H]2C)cc(OC)c1OC(F)F
",3.5658,0.800193869208,3.0271268489864736
"Cc1ccc2c(c1)CCCN2C(=O)C[NH+](C)Cc1cc(C2CC2)[nH]n1
",1.58962,0.8768907362970001,3.891774242090583
"C/C(=N\NC(=O)c1ccccc1-n1cccc1)c1ccc(F)cc1
",3.7704,0.559818744234,2.095100362518448
"Cc1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)s2)s1
",4.65412,0.812896847719,2.9369917276805038
"CC(C)(C)c1cc(NC(=O)N2CCC[C@H]2c2cccc3c2OCCO3)no1
",4.1123,0.8270229867739999,3.084982479310828
"CNC(=O)[C@]12CC[C@](C)(/C(=N/O)C1=O)C2(C)C
",0.958,0.411365065086,4.647337329176124
"Cc1cc(CNC(=O)COC[C@H]2CCCO2)c2[nH]c(-c3ccccc3)c(C)c2c1
",4.26354,0.605693425084,2.91691194848454
"NC(=O)c1cc(-c2csc(NC(=O)c3cc4cc(F)ccc4[nH]3)n2)c[nH]1
",3.1098,0.436997960711,2.5724089073430783
"CC[NH2+][C@@H](c1ccc(C)c(F)c1)c1cscc1Br
",3.63082,0.859241599625,4.067502496911274
"CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)c(OC)c3)c2C(=O)OC)C1
",4.9119,0.5940376842539999,2.828091839524092
"CN(C[C@H]1CCCN1C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1
",3.55,0.738411855807,2.658119091341682
"CC1(CNC(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)CCCC1
",0.5605,0.742815291707,4.1778862105819305
"COc1ccc(S(C)(=O)=O)cc1C
",1.40712,0.732109479353,1.6201773065699123
"COC(=O)CCSCC(=O)Nc1cc(C)on1
",1.21782,0.6173444571819999,2.2660446505803264
"C[C@@H](C(=O)NCCCS(C)(=O)=O)c1ccc2ccccc2c1
",2.4942,0.8312476391050001,2.4788756084339827
"COc1ccc(C(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1
",4.850619999999998,0.639511053416,1.6513704669458742
"CC[C@@H](C#N)Oc1cccc(CNC2CC[NH+]([C@@H]3CCCC[C@@H]3C)CC2)c1
",3.08318,0.7659631691300001,4.502730920244788
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1
",2.51552,0.8687633457439999,2.481606655135004
"O=C(c1cc2ncc(Br)cn2n1)N1CC[NH+]2CCC[C@@H]2C1
",-0.0051,0.8095319657060001,4.6929166818220684
"COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3Cl)C(=S)N=C2[O-])ccc1O
",3.1815,0.5980929124759999,2.860753612565672
"c1ccc(-c2nnc(Nc3cnn(-c4nccs4)c3)s2)cc1
",3.5909,0.605050130711,2.5376016788650784
"Cc1c(C(=O)NNC(=O)c2ccccc2)oc2c1/C(=N/NC(N)=S)CC(C)(C)C2
",2.17252,0.453394765449,2.745084152290456
"CCCCOCC[NH+]1CCC(C(=O)N2CCCCC2)CC1
",1.1105,0.72374238933,3.4334456380866456
"CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)CNC(=O)c1ccccc1Cl
",3.7909,0.841333381887,2.810145450385076
"Cc1cc(C)c2c(c1)/C(=N\NC(=O)[C@@H](C)SCc1ccccc1)C(=O)N2
",3.39774,0.7801428391769999,3.0705721810363378
"CCOC(=O)C(=O)NC[C@@H]1CCCO1
",-0.1553,0.525201677446,2.564754070812679
"CCOc1ccc(N2C[C@H](NC(=O)NCCC3=c4ccccc4=[NH+]C3)CC2=O)cc1
",-0.5554,0.59910290201,3.610056148750388
"COc1cc(NC(=O)c2ccccc2I)c(N2CCOCC2)cc1OC
",3.3973,0.668899289921,2.096954437488609
"NC(=O)CCC(=O)N1CCc2sccc2C1
",0.8983,0.862846559167,2.2928407830406403
"C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCC(=O)c1ccc(F)cc1F
",4.5549,0.643433397604,2.834235639924767
"C[C@H](OC(=O)/C=C/c1ccccc1)c1cccc(C#N)c1
",3.87588,0.608902130554,2.5098482298130684
"C#CCNC(=O)CCN1C(=O)COc2ccccc21
",0.5515,0.8179994398479999,2.3107643281399017
"Cc1cc(CS(=O)(=O)c2ccccn2)no1
",1.35192,0.815401843268,2.425314629194487
"COc1cccc([C@@H](CNc2ncnc3c2cnn3C)[NH+]2CCCC2)c1
",1.2038,0.705513540818,3.9546360016785655
"C[C@@H](CC(=O)[O-])NC(=O)N[C@H]1CCOC1
",-1.3969999999999998,0.638130895441,3.686764049353844
"C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
",1.894,0.601487193344,3.3725009863313837
"C[C@H](C=O)c1cccc(Oc2ccccc2)c1
",3.7813,0.719262765519,2.3758377846280467
"C[C@H]1CC[C@@H](C)N(C(=O)C[C@@H](C)NC(=O)c2ccccc2)C1
",2.842,0.922905162821,2.943505539378563
"COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1
",3.5277,0.436435878822,3.0441903231922485
"Cc1ccccc1[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",3.2610200000000003,0.779767814575,2.888308985279407
"O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1Cl
",4.0284,0.466827307807,1.97003427846834
"C[C@H]1COC[C@@H](C)N1C(=O)c1cc(Cl)c2ccccc2c1O
",3.4482,0.857048582604,3.180445851111334
"C[C@@H]1N=N[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3Cl)[C@H]12
",4.7864,0.6515115376730001,3.961789943828775
"Cc1ccc([C@@H](C)NC(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)o1
",3.00422,0.8531787715289999,2.716316229938963
"CC[NH+](CC)C[C@H]1CCN(Cc2cc(C)on2)C1
",0.7296199999999999,0.824082893188,4.011606279716704
"O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(C(=O)CCc1cccnc1)CC2
",3.6496,0.69807740942,3.53389748869931
"COc1c(CNc2cnn(-c3ncccn3)c2)c(C)nn1C
",1.32492,0.773460938813,2.7360464341098325
"O=C(c1cccs1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1
",5.3623,0.423440631718,2.327781689285178
"CCOCc1ccccc1CNC(=O)NC1CC1
",2.1847,0.8129145785070001,1.9170516250869376
"O=C(NC1=NCCS1)c1ccccc1OCc1cccc(Br)c1
",3.8607,0.833866399525,2.208193504317117
"C[C@H]1Oc2ccc(NC(=O)c3cccnc3SCc3ccc(F)cc3)cc2NC1=O
",4.4847,0.5657945604919999,2.7642259408668526
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)CCCS(C)(=O)=O
",1.0072,0.7686352457410001,3.678045014153232
"Cn1cccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)c1=O
",3.4257,0.737440377975,2.3254867871993667
"COc1cc([C@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc(OC)c1OC
",0.852,0.7600845801880001,3.1182713639521893
"CC[NH+](CC)C(CC)(CC)[C@@H](O)c1ccccc1Cl
",2.8569,0.784832576267,4.057629842498175
"COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cc(OC)ccc1OC
",2.7848,0.602762484633,2.427447102996389
"Cc1nn(C)c(C)c1[C@H](NC(=O)Nc1cccc2ccccc12)C(F)(F)F
",4.61524,0.67001963262,2.89477248390083
"CN(C)C(=O)c1ccc(F)c(NC(=O)N[C@@H]2CCc3c(F)cccc32)c1
",3.4756,0.8621882445450001,2.673117175767634
"Cc1nc(C)c(CC(=O)N2CCC(c3ccc(O)cc3)CC2)c(=O)[nH]1
",2.04104,0.898589924226,2.4539765109019167
"COC(=O)c1sccc1S(=O)(=O)N(C)C1CCC([NH3+])CC1
",0.7083,0.835798274206,3.1513505030232634
"Cc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",3.80272,0.549614047754,2.90570483031212
"O=C(/C=C/c1ccc(O)c(Cl)c1)c1ccc(N2CCCC2=O)cc1
",4.0685,0.648555042385,2.144636423899522
"CCCn1c(Cc2csc(C[NH2+]C)c2)nc2ccccc21
",2.7918,0.7415658517460001,3.0749392068130024
"O=C(c1ccc(NCc2cc(=O)n3cc(Cl)ccc3n2)cc1Cl)N1CCOCC1
",3.0858,0.676326936771,2.4062358205017613
"N#Cc1ncn(-c2ccc([N+](=O)[O-])c3cnccc23)n1
",1.59538,0.518650796341,2.739637252881316
"C[C@H]1C[NH2+]C[C@@H](c2ccc(C(C)(C)C)cc2)O1
",2.0073,0.794022233837,4.056172607197078
"N#Cc1ccc(OC2CCC(NC(=O)c3cc(C#N)cs3)CC2)nc1
",3.00646,0.902145119282,2.7240685438689494
"COC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
",4.9783,0.394326122441,2.299143621289176
"Cc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
",2.21122,0.160421640999,2.477597480374893
"CC(C)C[NH+](C[C@@H](C)C(N)=S)C1CCCC1
",1.3921,0.698092523682,4.858436581167687
"C[C@@H]1CCC[C@H](C[NH+](C)CC(C)(C)C[NH3+])C1
",0.5955,0.703548625749,5.304986817544831
"CN(C)C(=O)c1cccc(NC(=O)NCc2cccnc2)c1
",2.1051,0.911127963878,1.8396002802636813
"COc1ccc([C@@H](C)N(C)C(=O)CCCc2cc(F)ccc2F)cc1
",4.5157,0.70488950222,2.480180394052523
"O=C(Nc1ccc(N2CCc3sccc3C2)cc1)N1CCC[C@H]1CO
",3.2994,0.870767702215,2.771199828697688
"CC1CCN(C(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)CC1
",5.2622,0.689077310856,2.4904688496559237
"Cc1cnc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)s1
",3.28912,0.7393962914669999,2.33538778026368
"C[C@H](CC#N)N1CCc2c(F)ccc(F)c2C1
",2.62508,0.7863852654819999,3.1971840553785738
"Cc1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1
",2.09662,0.943752371393,2.171432271125738
"Cc1ccccc1/N=C1\NC[C@H](c2ccc([N+](=O)[O-])cc2)S1
",3.96842,0.663750128925,3.3029890654687524
"CC(C)(c1ccccc1)c1nnc(NC(=O)N[C@H]2CCCC[C@H]2CO)s1
",3.5366,0.729464561983,3.2354183785349613
"CC[C@@H](C)NC(=O)c1cnn(-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
",4.6542,0.695820831056,2.839534044084525
"O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1c1cccc([N+](=O)[O-])c1
",3.9088,0.327501486691,2.356819874079044
"COC[C@H](C)NC(=O)NCc1ccc(C[NH+]2CCC(C)CC2)cc1
",1.3355,0.712478965214,3.756767322873177
"O=[N+]([O-])c1ccc2nc(NCc3ccc(Cl)s3)oc2c1
",4.063,0.558907352068,2.4968558763630977
"CNC(=O)[C@@H]1CCC[NH+]([C@@H]2CCC[C@H](C3CC3)C2)C1
",0.9961,0.795099812148,4.892666385425672
"CCc1onc(C)c1NC(=O)N[C@@H](C)c1ccc(-n2cc(C)cn2)c(F)c1
",4.06134,0.6821978694320001,3.1756247250650733
"COc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c(OC)c1OC
",3.2373,0.598489782457,3.093875850104593
"Cc1cc(NC(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)n(C)n1
",1.57292,0.8432680463150001,3.097591221409376
"Cc1nc(-c2csc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c2)no1
",1.84622,0.652044920977,2.5669958919079523
"Cc1cc(C(=O)O[C@@H](C)c2nccs2)nc2c1c(=O)n(C)c(=O)n2C
",1.31512,0.661016249878,3.1969622256480377
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12
",2.1285,0.493924146785,3.671711458159813
"CCC[C@H](C[NH3+])[C@@H](O)c1cc(Cl)c2c(c1)OCCCO2
",2.1929,0.878438431234,3.8423856096186633
"CN(CCNC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccccc1
",2.1668,0.8804997608220001,2.109561797155969
"O=C(Nc1ccnn1C1CCCC1)c1ccc2c(=O)n3c(nc2c1)CCC3
",2.9066,0.769148949163,2.467858386375509
"Cc1cccc(/C([O-])=N/S(=O)(=O)c2sc(C)nc2C)c1
",1.56416,0.6419864410939999,3.0381619492375918
"COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CC[C@H](C)C2
",4.00732,0.616925633806,3.0706751572842084
"CCCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O
",0.7958,0.811943892397,2.258499313099721
"CN1[C@H]2CC[C@@H]1/C(=C\c1cccn1C)C(=O)/C2=C/c1cccn1C
",2.8761,0.790134461752,4.602312251448993
"Cc1ccccc1[C@H](C)CC(=O)N[C@H]1CCCn2c(C)nnc21
",3.0398400000000003,0.933108904105,3.218216303177389
"CC[C@H](C)C[C@H](C)NC(=O)NCc1nncn1CC
",1.9219,0.797198750156,3.2677520417754105
"O=C1Nc2ccccc2[C@@H]1CCC(=O)N1CCN(c2nc3ccccc3s2)CC1
",3.4610000000000003,0.705194043089,2.8243643725310807
"COc1cc(NC(=O)[C@@H]2C[C@@H]2C)c(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1OC
",3.7014,0.82950897754,3.354163038442371
"c1ccc2c(c1)O[C@H](c1ccsc1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21
",4.7191,0.620401813825,3.34893316922764
"CCOc1ccc(NC(=O)C(=O)N(C)Cc2cccc(Cl)c2)cc1F
",3.4749,0.8082342227789999,2.069762941862262
"Cc1cc2ncn(C(=O)CCCOc3ccccc3)c2cc1C
",4.15254,0.6393141722300001,2.1740488638829247
"CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccncc3)sc2c1
",3.6838,0.357014260805,3.196842210631764
"Cc1nc(C[C@@H]2CCC[NH+](Cc3cc(F)cc(C(F)(F)F)c3)C2)no1
",2.5735200000000003,0.852733940633,4.396920006447823
"O=C(c1cc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.7629,0.6214000922640001,2.2672827119168826
"O=c1c2ccccc2oc2nc(-c3ccc(F)cc3)n(Cc3ccco3)c(=O)c12
",3.9503,0.4225492838530001,2.4000363500926536
"CN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1
",1.5133,0.787600903313,3.4250224420735567
"COc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)cc1
",2.5961,0.919391427365,2.381451259524761
"CC(=O)Nc1cccc(NC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1
",2.5355,0.619736618869,2.9946571173122347
"C[NH2+][C@@H](C)c1cc(F)ccc1S[C@H](C)CCO
",1.9429,0.769567210919,4.1668321318537345
"O[C@H](c1ccoc1)[C@@H]1CCOC2(CCCCC2)C1
",3.4425,0.8555468594050001,4.109563311138499
"CCOCc1ccc(C(=O)Nc2nnc(CC)s2)o1
",2.4823,0.87900349248,2.3276566358322093
"Cc1nnnn1-c1cccc(C(=O)N2CCC3=C(C2)[C@H](C(C)C)N=N3)c1
",2.5611200000000003,0.848119203944,3.520206572857032
"CC(C)CCc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)C2(CCCCC2)N3)cc1
",3.1783,0.736826252529,3.5400556795446017
"CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C1CC1)N1CCCC1=O
",2.7709,0.831762741134,3.0708587892849826
"CCn1ccnc(NC2CC[NH+](Cc3ccccn3)CC2)c1=O
",0.3176,0.853262324504,3.615601311435372
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1ccn(C(F)F)n1
",1.98954,0.922983537371,3.1359656719131546
"O=C(NCCc1nccn1Cc1ccccc1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",0.9828,0.722037414043,4.248501911369047
"C[NH2+]C/C=C/c1ccc(C)cc1C
",1.50984,0.725565256602,3.3374820577011324
"COc1cccc([C@@H]2CCC[NH+]2CCCN2C(=O)NC(C)(C)C2=O)c1
",1.1355,0.769164481912,4.219847478975296
"CCOC(=O)c1[nH]ncc1C[NH+]1CCCC[C@@H]1CC(N)=O
",-0.6008,0.635186974927,4.537527287332145
"Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N[C@@H](C)c1ccccn1
",2.55632,0.887902513253,2.723731230172925
"C[C@@H]1CCC[C@@H]([NH+]2CCC(NCC3(CO)COC3)CC2)C1
",0.2109,0.696675014592,4.85054228081324
"C=CC[C@]1(CO)CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1
",2.135,0.8484879675839999,3.0539379487882967
"CN1C(=O)c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)cc2C1=O
",2.857,0.835783992445,4.045975495410005
"C[C@H](O)C(C)(C)C[NH+]1CCc2ccccc2C1
",1.0346,0.813254690654,4.478041346967945
"C#CCN1CCN([C@H](C)C(=O)N2CCC[C@@H](C(=O)OCC)C2)CC1
",0.4274,0.5500592127489999,3.1061602818222944
"CC(C)[C@H](C)[NH2+][C@@H](C)C(=O)Nc1ccccc1Cl
",2.2749,0.848068268098,3.605712163296064
"CCO[C@@H]1C[C@H](N(C)C(=O)c2cccc(CC#N)c2)C12CCCCC2
",3.95258,0.7874035250399999,3.9847230649851983
"Cc1ccn(CC(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)n1
",3.08272,0.672790933266,2.9347728596257188
"C[NH2+]Cc1cc(Br)ccc1OCC(=O)N(C)C(C)C
",1.3879,0.865861949014,3.0970317489543806
"Cn1nc(-c2ccncc2)cc1NC(=O)Cc1cccc(F)c1F
",2.9415,0.793622587738,2.2757167406416023
"Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1cccc(C[NH+]2CCCCC2)c1
",1.58514,0.5284853328760001,3.3955532893105604
"O=C(N[C@H]1C[C@H]1c1cccc(Cl)c1)N1CCC[C@H]1CO
",2.3622,0.899799584191,3.1943284149629503
"Cc1cnc(NCCCCc2nc(C)cs2)c([N+](=O)[O-])c1
",3.4979400000000003,0.470031289254,2.4822616126094825
"CCOc1ccccc1C(=O)Nc1ccc(Cl)cc1F
",4.1301,0.885123782314,1.6043776085782504
"N#Cc1c(F)cccc1NCCNC(=O)CCc1c[nH]c2ccccc12
",3.33958,0.5612959234730001,2.224715643309814
"C[C@@H](CO)[C@@H](C)Nc1c(C#N)c(=O)n(C)c(=O)n1C
",-0.61552,0.7883903503640001,3.6195251549259972
"C[C@@H](C(=O)[O-])N(C)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1
",-1.3706,0.7276991203319999,4.023185993174211
"CCn1cc(NCc2cccs2)c(C)n1
",2.88502,0.853160743914,2.3440368755123253
"Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
",2.61722,0.621752340365,3.1213757123258343
"CC(=O)c1cccc(NC(=O)CCCc2c(-c3ccccn3)[nH]c3ccccc23)c1
",5.3939,0.3972947543680001,2.1848220433482712
"CC[C@H](NC(=O)N[C@@H]1CCCc2c1cnn2C)c1cccs1
",3.3095,0.892395572289,3.2905791604249703
"CC[NH+](CC)CCn1cc(N[C@@H]2CC[C@H]([NH3+])C2)cn1
",-0.6173,0.642649042989,5.103221962879948
"Cc1c(Cl)cccc1NC(=O)CNC(=O)COc1cccc([N+](=O)[O-])c1
",2.6903200000000003,0.5665059762479999,1.9641775663867376
"COc1cccc(C(=O)NNC(=O)c2ccccc2F)c1OC
",1.9177,0.849538041944,1.8232967441276795
"COc1ccccc1[C@H]1CCCN1C(=O)[C@H](O)c1ccccc1
",3.0923,0.9320247557,2.6449608109772833
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCCCCC(F)(F)F)C1
",1.0838,0.639634088224,4.149714455772509
"O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(Cl)cc1O
",3.5666,0.552527260566,2.0302976427963166
"COc1ccc2oc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)cc2c1
",3.4131,0.738575702298,2.7284760115264706
"Cc1cccn2cc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc12
",4.2907199999999985,0.559460803446,2.156570584062287
"Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(F)cc3F)o2)cc1C
",4.07854,0.629094162502,2.277406075367379
"CCN(CC)[C@H](C[NH3+])c1ccc(Br)c(C)c1
",2.38232,0.8854173357389999,3.402944211741752
"COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1
",4.117,0.776399835431,2.8522907324353675
"Cc1ccc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2c1
",4.93542,0.5731351504300001,2.355909524367325
"S=C1[NH+]=N[C@H](c2cccnc2)N1/N=C/c1cccc2ccccc12
",2.4008,0.592002745644,3.678491671225737
"O[C@H](C[NH2+][C@H]1CCN(C2CC2)C1)c1ccncc1
",-0.0849,0.7892113851960001,4.1970134946570115
"Cc1cnc(CNC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)s1
",3.4170199999999995,0.7405541433730001,2.491621520686653
"CCc1nn2c(c1-c1ccccc1)NC(=O)[C@@H]2CC(=O)Nc1ccc(F)c(F)c1
",3.9127,0.663764129624,3.0766676172060623
"CCN(C[C@H]1CCOC1)C(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",3.1405,0.766414675711,2.620242867916369
"CCOC(=O)C1CCN(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)CC1
",0.9841,0.748747899728,3.926898098844559
"CN(C)c1cccc(CNC(=O)N(Cc2ccccc2F)C2CC2)c1
",3.7659,0.8425307440719999,2.118488159253566
"CC(=O)N1CCc2cc(-c3ccc(C(=O)NCCC[NH+]4CCCC4)cc3)ccc21
",2.0612,0.743040701,3.1662314050377103
"CC1=NC(=O)CC(C(=O)N2CCC[C@H](CN3C[C@H](c4ccccc4)N[NH2+]3)C2)=C1
",0.5825,0.761030762587,4.339283128120656
"O=C([O-])CCC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1
",1.9634,0.781301482607,2.3105845282185875
"CC[C@@H](NC(=O)[C@H](C)c1cccc(F)c1)C(=O)OC
",1.997,0.8343623919869999,2.7245453414621483
"COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
",4.6318,0.518469013415,2.073726389527673
"CC(=O)c1cccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCC(CO)CC2)c1
",1.8562,0.687180556294,3.5778659957943435
"C[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@@H](C)[NH+]1CCc2sccc2C1
",1.0123,0.7187214074480001,4.087268687435434
"CC[NH2+][C@H]1CCN(c2cccc(C)c2)C1
",1.1570200000000002,0.794557013429,3.646170715662453
"NC(=S)[C@@H]1CN(Cc2ccccc2Cl)CCO1
",1.8269,0.856619658635,2.7689292681445306
"CC1(C)CCCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc21
",2.7302,0.662485999406,3.1189281532498465
"CCOc1ccc(F)c(C(=O)NCC(=O)N(C)C)c1F
",1.1815,0.894979426341,2.155946564622207
"O=C(c1ccc2nccnc2c1)N1CCC(Oc2ccc(Cl)cc2)CC1
",3.9668,0.6783072033059999,2.0856260481681144
"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(F)cc2[nH]cnc12
",2.4421,0.7180608309190001,2.9682521030025613
"CSc1ccccc1NC(=O)c1cc2c(ccc3ccccc32)o1
",5.5602,0.485985693448,2.019423793001007
"COc1ccc(O)c(C[NH2+][C@@H](C)c2ccc(-n3c(C)c[nH]c3=O)cc2)c1
",2.01282,0.636272058851,3.5659913591185295
"CC(C)(CNc1ccccc1C(F)(F)F)S(C)(=O)=O
",2.9405,0.920235888241,2.508695097370671
"CN(C)c1nc(N2CC[C@@H]([NH3+])[C@H](O)C2)ncc1F
",-1.1368,0.736437348367,4.116439204112388
"COc1cc(C[NH+]2CCC(OC[C@@H]3CCCO3)CC2)cc(OC)c1
",1.4467,0.8264976054109999,3.911732138645641
"Cn1c(C2=C(N)N(Cc3cccc(F)c3)CC2=O)[n+](C)c2ccccc21
",1.8541,0.737832657064,2.8155755379357363
"CC1=CC(=NNC(=O)c2ccccc2)C=C(C)C1=NO
",2.5088,0.490919969258,2.6706130481386925
"CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(C)cc2)n2ncnc2N1
",2.84362,0.6288369357320001,3.1955820861996687
"CC(C)[C@H](C)NC(=O)Cn1cnc2cccc(Br)c2c1=O
",2.3197,0.919908979132,2.7638746265742005
"CCc1ccc(N[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
",3.642,0.821696861381,2.4148917572623176
"COc1ccc(-c2nc(C(=O)Nc3ccccc3OC)nn2-c2ccc(Cl)cc2)cc1
",4.8572,0.448281133471,2.0459268669558988
"O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccccc1[N+](=O)[O-]
",4.7554,0.24694384673500006,2.7840729024383304
"Cc1ccc(CNC(=O)N(C)Cc2nnc(C3CC3)n2C)c(C)c1
",2.6509400000000003,0.914800753298,2.4058943424515564
"NC(=O)[C@H]1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCO1
",2.4103,0.846787365695,2.9021921249093783
"CC(C)(C)CNc1ccccc1Cl
",3.798,0.7377362831350001,1.8190006291297056
"Cc1cc(C)c(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1
",2.09016,0.82339614648,1.9996092155107397
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H]2CCC[C@H](C)C2)C1=O
",2.5386,0.793675707767,3.1993127651274573
"COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(C)cc4)co3)c2)cc1OC
",5.13502,0.403091097089,2.195090229293653
"C[C@H](CCS)CCOc1cc(F)ccc1[N+](=O)[O-]
",3.4588,0.459945855862,2.9083715581357623
"CN(C(=O)C[S@](=O)Cc1ccon1)[C@H]1CCCc2ccccc21
",2.4593,0.843137723962,3.6168538179702896
"COc1ccc(C)cc1/C=C/C(=O)NCC[C@@H](O)c1ccccc1
",3.25672,0.7558116382600001,2.48707094278268
"CN(Cc1ccc(Cl)s1)Cn1ncn(C2CC2)c1=S
",3.5533900000000003,0.7705057882100002,2.8857885661660267
"CCc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2-c2ccncc2)cc1
",4.1948,0.363782519311,2.399577338283676
"Cc1cc2nc(Nc3nc4c(c(=O)[nH]3)CCCC4)nc(C)c2cc1C
",3.26076,0.738518860422,2.713471821225397
"COc1ccc([C@@H](NC(=O)c2ccnn2C(C)C)C2CCOCC2)cc1
",3.3703,0.844287436732,2.882059795310255
"COC(C)(C)c1noc(C2(c3cccc(C(F)(F)F)c3)CC2)n1
",4.0498,0.819323550288,2.94983580275051
"CC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2Cl)c1
",3.5821,0.827126097604,2.3037533511830386
"O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)Nc1cccc2c1CCCC2
",3.8174,0.655174045214,2.5283600563162665
"O=C1NCc2ccc(N[C@H](C(=O)N3CCCC3)c3ccccc3)cc21
",2.7056,0.898897682983,2.720820692765125
"Cc1cccc(CSc2nnc(NN)s2)c1
",2.42442,0.496852739339,2.230008007120908
"CC(C)CCNC(=O)C(=O)Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1
",4.2815,0.6853561156970001,2.1793833356175067
"CCc1ccc([C@H](NC(=O)N2CCC(OC)CC2)C(C)C)cc1
",3.7665,0.871259050943,2.5951099112008857
"CO[C@H]1CCC[C@H](OC(=O)c2ccc(-n3ccnn3)cc2)C1
",2.3817,0.8116242609309999,3.119594132952444
"C[C@@H](NC(=O)CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)C(=O)[O-]
",0.4588,0.7506265085439999,3.155928714229173
"CC(C)[C@@H](C)NC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
",1.7939,0.8038932942829999,2.5229065342069106
"Cc1csc([C@@H](C)Nc2nc(Cl)ncc2C)n1
",3.37644,0.850631345755,3.0990649064424023
"CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1
",3.6252,0.529949579472,3.4229053379461165
"CO[C@H]1CCC[C@@H](OC(=O)c2ccc(CNC(N)=O)cc2)C1
",1.9693,0.8181156654189999,2.83926618630232
"CCOC(=O)CNS(=O)(=O)c1cc(C)ccc1F
",0.97552,0.824557219578,1.9526942721457607
"N#Cc1cc(F)c(N2CCC(C(=O)Nc3ccccn3)CC2)c(F)c1
",3.08658,0.91916790137,2.2901636955482547
"C[C@@H]([NH2+]C[C@@H]1CCC[C@@H]1NS(C)(=O)=O)C1CCOCC1
",0.0828,0.749855348163,4.443982926241143
"Cc1nc(-c2ccccn2)nc2c1CC[NH2+]C2
",0.46652,0.785953120915,3.524617966455941
"Cn1cc(C(=O)NCc2cccc(OCc3ccccn3)c2)c(=O)c2cccn21
",2.542,0.549685299978,2.627734701741007
"O=C(c1cccc(-n2cccn2)c1)N1CCC2(CC1)c1ccccc1C[C@H]2O
",2.9633,0.744166570711,3.373811622711512
"COc1ccccc1C(=O)[C@H]1CSCCS1
",2.7265,0.770999658301,2.9963709442610025
"CC[NH+](C1CCC([NH3+])CC1)[C@@H]1CCOC2(CCCCC2)C1
",1.3262,0.8193613076980001,5.683021770395904
"C=CCNC(=O)C(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1
",0.6249,0.532687297865,2.438184686125199
"O=C(Nc1ccnn1Cc1c(Cl)cccc1Cl)[C@H]1CC=CCC1
",4.533,0.787519764035,2.9120148718652215
"Cc1cc(NC(=O)c2cccc(F)c2)ccn1
",2.78142,0.856347122104,1.7239271587636311
"CO[C@@H]1CCC[C@H](OC(=O)Cc2csc(NC(=O)c3ccco3)n2)C1
",3.0317,0.783722364378,3.1923460504038665
"CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1
",2.6901,0.814960518928,3.0190789756833065
"Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)CCCn2cc[nH+]c2)C1
",2.79542,0.831367365915,4.06290346831994
"COc1ccc(CCN[C@]2(C#N)C[NH+]3CCC2CC3)cc1OC
",0.40678,0.815122762835,4.850285560218318
"CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12
",5.0408,0.6928900013529999,3.377878202558648
"COc1ccc(C2=NN([C@H](C#N)c3ccc(OC)c(OC)c3)[C@@H](c3ccccc3)C2)cc1
",5.12838,0.502474792235,3.1389510382285137
"COCC(=O)N1CCN(C(=O)N[C@H](c2cccs2)C(C)(C)C)CC1
",2.3355,0.904726824144,2.8425344763079785
"C[NH+](C)C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1
",1.6957,0.943994121406,3.122758522021922
"CNC(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1Cl
",2.1426,0.8040378443009999,2.944654896323751
"Oc1c(Br)ccc2cccc(OC(F)(F)F)c12
",4.2065,0.8211923848899999,2.3490103945495875
"CC(C)CNC(=O)CNC1(c2ccc3c(c2)OCCO3)CCCC1
",2.5889,0.838400022551,2.5217184227191165
"O=C(N/N=C\c1cccc(OCc2ccccc2F)c1)c1ccncc1
",3.5636,0.533380026895,2.0265375866296527
"Cc1cccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccncc2)c1
",3.29272,0.74257486088,2.8682613671592243
"COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1
",4.4017,0.596672750435,1.6715763859479615
"Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CCCC1=O
",4.02752,0.8912500352349999,1.808073264098093
"CCS(=O)(=O)Nc1cccc(Cl)c1
",2.1016,0.849928241489,1.7833922774813529
"CN1C(=S)S[C@@H](C2[NH+]=c3ccccc3=[NH+]2)[C@@H]1N
",-3.9564,0.448192679944,5.623919088375473
"CC[C@@H]([NH3+])[C@@H](N(C)[C@@H](C)Cc1cccs1)C(C)(C)C
",3.0461,0.844792803641,4.2971197007478485
"CC1(C)CCC[NH+]([C@H](C[NH3+])CC(=O)N2CCCCC2)CC1
",0.0945,0.779832816774,4.768875396849747
"C[C@H]1C(=O)N(Cc2cc(C[NH3+])ccc2F)C(=O)[C@@H]1C
",0.7086,0.832134904898,3.7762720382947284
"CC(C)[C@@H](NS(=O)(=O)c1cccc2cnccc12)c1ccccn1
",3.3054,0.759153310153,2.8086580468550792
"CC(C)CCOc1cccc(NC(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)c1
",1.8804,0.768851090676,3.7515248907455465
"CC[C@H](CC1CCCC1)C(=O)N(C)Cc1cc(C)on1
",3.5479199999999995,0.780159749938,2.946333976200908
"COc1ccc(COC(=O)c2ccc3nccnc3c2)cc1F
",3.1345,0.683379876501,1.9822649477990082
"O=C(c1ccc(N2CCCC2)nc1)N1CCC(Cn2cccn2)CC1
",2.4307,0.858308360266,2.284867660293066
"COc1ccc([C@H](CNS(=O)(=O)c2ccc(C)cc2Cl)N2CCOCC2)cc1
",3.00882,0.7317470672990001,2.620387928142877
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCC[C@@H]2c2[nH+]ccn2C)n1
",1.51576,0.7134013693019999,3.8362186491009966
"O=[N+]([O-])c1ccccc1C[C@@H]1CCC[C@H]1[NH2+]Cc1nc(C2CC2)cs1
",3.4035,0.59668447324,4.134411435019252
"C=CCn1c(Sc2cncc(SCC)n2)nnc1C1CC1
",3.3947,0.5643684120260001,3.017699774278324
"Cc1ccccc1NCn1c(C)nc2ccccc21
",3.72274,0.746671695072,1.9889557966713696
"C=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)C1=O
",-1.9251,0.345789224171,4.501193448790387
"Cc1cc(NC(=O)[C@H](C)SCc2ccccc2)no1
",3.24342,0.895944051116,2.456872527264389
"Cc1nc(NC(=O)c2cnn(C)c2)sc1-c1ccccn1
",2.49932,0.805271805667,2.3290036204321702
"CCc1ccc(CNC(=O)N(C)Cc2ccc(C(=O)OC)cc2)s1
",3.4387,0.798264964684,2.119569658180604
"Cc1ccc(P(=S)(N2CCOCC2)N2CCOCC2)o1
",1.1872200000000002,0.789681308532,3.2849882091845415
"Cc1c(CO)cc([N+](=O)[O-])c(N[C@H]2CCc3c(O)cccc32)c1[N+](=O)[O-]
",3.10872,0.5432929682600001,3.2917943155292813
"Cc1ccc(S(=O)(=O)CCCn2c3c(sc2=O)CCCCC3)cc1
",3.35112,0.749430026276,2.4600253379266697
"Cc1cc([C@]2(C)NC(=O)N(Cc3cc(=O)n4ccccc4n3)C2=O)c(C)o1
",1.87154,0.718536091126,3.1208954942958416
"C[C@H]1OCC[C@@H]1NC(=O)N[C@@H](CO)c1ccc(Cl)c(F)c1
",1.9891,0.799488663803,3.49284843601094
"O=CN1CCN(C(=O)Cc2ccccc2C(=O)[O-])CC1
",-1.1068,0.687147241934,2.668768542644184
"Cc1ccc(F)cc1NC(=O)C(=O)N1CCC(O)CC1
",1.05592,0.765878506696,2.066460131055773
"O=C([O-])c1c[nH+]c2c(C(F)(F)F)cccc2c1NCc1cccnc1
",2.0433,0.786990472295,3.4869094779348835
"Cc1ccc(C)c(N2C(SCc3ccc(C)c(C)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1
",4.19528,0.725660026934,3.3492340156946216
"CC(C)[C@](C)(O)CNC(=O)c1ccn(-c2ccccc2)n1
",2.0091,0.8881345318330001,2.810158097187072
"Cc1ccc(N2C(=O)c3ccccc3N[C@@]23CCSC3)cc1
",3.90052,0.83825672594,3.4651482490254755
"CCOc1ccccc1/C=C/C(=O)NC[C@@](C)(O)c1ccc(C)o1
",3.02382,0.757727129013,3.0206692847830836
"COc1ccc(C(=O)NN2Cc3ccccc3C2)c(F)c1
",2.4949,0.941255906953,2.1703197742783225
"CC/[NH+]=C(/NC[C@](C)(O)c1ccco1)NC1CCC(C)CC1
",0.7015,0.485663585295,4.100707569545322
"C[C@H](C(=O)Nc1ncccn1)[NH+](C)Cc1ccc(F)cc1F
",0.7967,0.872780848468,3.889003480367324
"Cc1ccc(NC(=O)CSc2ccc(C(=O)N3CCCC3)cn2)cc1
",3.35682,0.819929988663,1.9307973900227964
"Cc1ccc(F)cc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N(C)Cc1ccccc1
",2.93482,0.620647847777,2.510287749142268
"CCn1nc(C)cc1C(=O)N1[C@@H](C)CO[C@@H](c2ccccc2)[C@@H]1C
",3.20212,0.856559078962,3.5637673040376905
"Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H]1CCCN1C(=O)c1ccccc1Cl
",2.5401,0.495869228605,3.0705144518039145
"CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(C)cc1
",-0.38218,0.8372691689730001,2.6207942835621427
"Cc1noc(C)c1C(=O)N1CCC[C@H](c2ccc(C(=O)Nc3ccc(F)cc3)cn2)C1
",4.09764,0.658343072983,2.8007585227735032
"C#CCNC(=O)N[C@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
",3.0714,0.724101861614,2.43529408731578
"C[C@H](NC(=O)CCc1ccccc1)c1nc(-c2ccc(F)cc2)no1
",3.6857,0.7232727187970001,2.3810600763267686
"O=C(CSc1ccccc1Cl)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
",4.9978,0.424348488925,2.129510512194741
"O=C(NC1CC1)[C@@H](Oc1ccc(Br)cc1F)c1ccc(F)cc1
",4.126,0.812786004156,2.499026257354732
"CC1(C)CCC[C@@H]1NC(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1
",2.5052,0.7228479857019999,2.822617852246504
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccn(C)n2)cc1
",2.67992,0.607182917655,2.1129661216781823
"N/C(Nc1ccc2c(c1)CCC2)=[NH+]\C[C@@]1(O)CCSC1
",-0.1495,0.476507242621,4.034892075859868
"CCN(CC)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1
",3.474,0.5662985829389999,2.491394886434815
"NC(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
",1.2284,0.7693359730920001,2.7259051175555764
"COc1ccc(OC)c(N2C(=O)c3cnc4c(c(C)nn4-c4cccc(F)c4)c3C2=O)c1
",3.68582,0.444905441983,2.5014709731651656
"Cc1cc(C)n([C@H](C)[C@H](C)C(=O)[O-])n1
",0.44694,0.717835779975,3.9248215537655167
"O=C(NC[C@H]1COc2ccccc2O1)Nc1ccc2c(c1)OCO2
",2.3768,0.904929001168,2.5842437839017918
"O=C(COc1ccccc1Cl)NNC(=S)NC(=O)c1cccc(Cl)c1
",2.7079,0.5428877957289999,1.980410357055764
"COc1cc(Cl)c(C)cc1NC(=O)CSC(=S)N(C)C
",3.17522,0.845362707353,2.32721042528984
"CC(C)N1C(=O)C[C@@H](NC(=O)c2cccc3[nH]ccc23)C1=O
",1.4336,0.84980535243,2.8119232755209964
"COc1cc(CNc2ncn[nH]2)cc(Br)c1OCc1ccc2c(c1)OCO2
",3.4956,0.576449821707,2.5052850660249746
"CN1C(=O)N=C([O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)C1=O
",-0.2865,0.619616956441,3.0221440252904688
"CC[NH2+][C@H](Cc1ncnn1C)[C@]1(C)CCCO1
",-0.1214,0.8034033239239999,4.769550819144705
"C[C@@H](NC(=O)Cn1cccc(C(=O)NCc2ccccc2)c1=O)c1ccccn1
",2.0507,0.648709882861,2.557405619873391
"N/C(=N/O)[C@H]1CN(C(=O)CC2CC2)CCO1
",-0.2397,0.311452894688,3.2383116861278305
"N#C/C(=C\c1cc2c(cc1Br)OCO2)c1nc2ccccc2[nH]1
",4.11828,0.664970706877,2.5638350657407685
"CC(C)OC[C@@H](O)Cc1ccc(Cl)cc1Cl
",3.3218,0.866722621919,2.5601449273052577
"CCn1ccnc(NCCc2csc(C)n2)c1=O
",1.68272,0.899578997511,2.470297778933091
"CC[C@H](C)[NH+](C)C[C@H](N)c1ccc(CC(C)C)cc1
",2.1981,0.7783190173829999,4.110612551426583
"CCN(C[C@@H](C)C(=O)OC)C(=O)[C@H]1SCCc2ccccc21
",2.6746,0.7792521164749999,3.4259449683875003
"C#C[C@@H](OC(=O)[C@@H](C)OCC1CC1)C1CC1
",1.7565,0.510949062592,3.744368602634592
"CC(C)(CNC(=O)c1ccncc1I)c1ccncc1
",2.7888,0.824219962148,2.5057201909958327
"C[C@@H]1CN(Cc2ccccc2NC(=O)C#Cc2ccccc2)C[C@@H](C)O1
",3.286,0.850981614339,3.0673481498447317
"Cc1cc(N)cc(C)c1S(=O)(=O)NC[C@@H]1CCC(=O)N1
",0.44254,0.7166938434289999,3.0087034816954112
"COc1ccc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3cccc(F)c3)CC2=O)c1
",3.0732,0.8186584489480001,2.783068335221248
"O=S(=O)(NC1CC[NH+](Cc2ccc(F)cc2Cl)CC1)c1cccs1
",2.0664,0.8256866211,3.4903156094198824
"CC(C)c1ccc(CN2CC[NH+](Cn3nc(C[C@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1
",1.40989,0.616298177682,4.0961955825460645
"CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)c12
",3.65042,0.34074137849200004,3.2058856651772185
"COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1
",0.9275,0.654559431577,3.615687805707518
"Cc1ccc([C@H]2CSCCN2C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1
",1.86012,0.8805048600390001,4.245038493340047
"C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O
",3.8323,0.303330150065,4.08502118770119
"Cc1nonc1C[C@H]1CCC[C@@H]1O
",1.08152,0.753044393556,3.531714501865989
"Fc1ccc(-n2cc(C[NH+]3CCC(OC[C@@H]4CCCCO4)CC3)cn2)cc1
",2.1444,0.845348382001,3.902770378911226
"COc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1N1CCCCC1
",3.846,0.629904927149,1.9121606744948456
"O=C([O-])c1cc(F)cc(-c2cccc(F)c2F)c1
",2.1344,0.8228871233789999,2.484482301973076
"C[NH+]1CCC(NC(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)CC1
",-2.3427,0.530606727213,5.261021188811248
"CC(C)(C)OC(=O)[C@H](N)c1ccnc(C#N)c1
",1.2947799999999998,0.786247246073,3.014874268144529
"CC(C)CC(=O)NNC(=O)c1ccncc1
",0.8887,0.7558408469869999,1.9416156082154643
"CC(C)N(C(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2n1C)C(C)C
",1.9385,0.906667433334,4.254819796223266
"CCN1CCN(C(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(C)cc23)CC1
",5.1783199999999985,0.432413590036,2.392948737705812
"Cc1cc(F)ccc1N[C@@H]1CCOC2(CCSCC2)C1
",3.99082,0.859857873439,3.7171572157447432
"Cc1nc([C@@H]2CCCCC[C@H]2[NH3+])n(C)n1
",0.78172,0.70634247198,4.111863647316857
"COc1cccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3ccccc3Cl)c2=O)c1
",1.5769,0.583292299439,2.3276222664872286
"CCCCc1nc(-c2nccn2[C@H](C)c2ccc(C)nc2)c[nH]1
",3.92852,0.725071874534,3.4346987879491366
"COc1ccc(S(=O)(=O)[N-]c2cc(-n3cnnn3)ccc2F)cc1
",2.2041,0.7024558860979999,3.1052805415465787
"COC[C@H](C)n1c(C)cc(/C=C(/C#N)C(=O)Nc2cncc(C)c2)c1C
",3.56144,0.621258340263,3.128828985085078
"C[NH2+]C[C@H](C)C(=O)NC[C@H]1CCC(=O)N1
",-1.7895,0.536690893198,4.341410203199998
"C[C@H]1C[C@@H]([NH2+]C[C@@H]2CN(C3CC3)CCO2)CCN1Cc1ccccc1
",1.4661,0.8565315951189999,4.103011856413673
"C=CCn1c([O-])c(C(=O)/C=C/C2=c3ccccc3=[NH+]C2)c(=O)[nH]c1=O
",-2.9002,0.3620782641570001,4.032519148264553
"Cc1cc(CC(=O)NC[C@H]2CC[NH+](CC(F)(F)F)C2)no1
",0.10882,0.8332550348860001,4.498106737046662
"CN1CC[N+](=c2c(O)c(O)/c2=N\C[C@H](c2ccco2)[NH+](C)C)CC1
",-1.9295,0.60484156739,4.84106859591971
"COCC(=O)Nc1ccc(OC)nc1N1CCN(C(C)=O)CC1
",0.3436,0.860671540738,2.2272193402815272
"CCOc1ccc(CC(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1
",2.8642,0.627370692553,3.473970526377236
"Cn1nc(C(=O)NCc2cccnc2)c(=O)c2cc(F)ccc21
",1.3976,0.801173639359,2.181893855814071
"COC(=O)c1ccc(NC(=O)[C@H]2c3cc(F)ccc3CCN2C(=O)OC)cc1
",2.9166,0.8131750959880001,2.672792272386756
"CCN[C@]1(C#N)CC[C@@H]([NH+]2CCC[C@H](OCC)C2)C1
",0.49458,0.7769189940960001,5.379107411066697
"COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCC(C)C)cc(Br)c1O
",3.7227,0.638801952879,3.0197636481419954
"O=C(Nc1ccccn1)[C@H]1CCCN(CC(F)(F)F)C1
",2.2944,0.929082000961,2.5935092509261817
"COC(=O)c1ccc(/C=C/C(=O)NCCc2ccc3c(c2)OCO3)cc1
",2.574,0.6367222555309999,2.062567951002123
"O=C(Nc1cccc(Cl)c1)N1CCOC[C@H]1C1CC1
",2.9827,0.895760998482,2.648877655469517
"CC[C@H]1CCCC[C@@H]1Oc1ccc(C)nc1C[NH2+]C(C)C
",3.20942,0.860584964631,4.035559621100074
"CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2)sc2c1CC[C@H](C)C2
",3.7918,0.305640081937,2.8933320487124945
"Cc1ccc(C[NH+](C)Cc2ncoc2C(C)C)o1
",1.91432,0.88529871302,4.437330496911273
"COc1ccc(NC(=O)C(=O)N2CCC(OC)CC2)cc1Cl
",1.9245,0.866828715117,2.0919452991791907
"CCN[C@]1(C#N)CCC[C@@H](N(C)CCS(C)(=O)=O)C1
",0.77728,0.794130558445,3.817110047344503
"COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4SC)CC3)o2)cc1
",3.5065,0.491294546672,2.4359307344324894
"Cc1c[nH]nc1[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1
",0.08442000000000001,0.880825572662,3.41890550598691
"Cc1ccc2c(c1)[C@@H](Cc1oc3c(C)cccc3c1C)C(=O)N2
",4.63646,0.7161679125560001,3.0546627255499974
"Cc1ccccc1-c1c(C2C(C)(C)C2(C)C)noc1N
",4.3818199999999985,0.843205587027,2.682740468831204
"CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cs1
",2.1478,0.84235279231,2.2053489836680864
"CC[C@H](C)[NH+](C)CCNC(=O)Nc1c(F)cccc1Br
",2.0229,0.728062804146,4.06324009679815
"C[C@@H]1C[NH+]([C@@H](C)C(=O)N2CC[NH2+]CC2)C[C@@H]1C
",-2.0488,0.609722161352,6.1966522179588415
"COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(Cl)cc3)CO4)C2=O)c1OC
",5.3255,0.460588569632,2.6451877660458933
"CCC(C)(C)NC(=O)C[NH2+]CCOC
",-0.499,0.569787599347,3.7873683195798726
"O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1sc2cc(Cl)ccc2c1Cl
",5.4413,0.305470166849,2.413327116230336
"NC(=O)[C@H]1COCCN1C(=O)c1cnn(-c2ccc(Cl)cc2)c1
",0.852,0.914791574255,2.7986792935973352
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCS(=O)(=O)CC1
",1.0881,0.8710939994470001,2.8971601356997603
"CCCn1nccc1NC(=O)c1cc(C)c(OCc2cccnc2)c(C)c1
",4.13624,0.657926562743,2.309311776023834
"O=C(c1csc(NS(=O)(=O)c2ccccc2)n1)N1CCc2ccccc21
",3.1468,0.7379953968999999,2.133648566386737
"Cc1ccc(SC2(CNC(=O)c3ccc(=O)n(C)c3)CCCC2)cc1
",3.52862,0.8708554743440001,2.6776044322763184
"CN1C(=O)CCc2cc(C(=O)[C@]3(C)CCCO3)ccc21
",2.3474,0.7778280331730001,3.1688466135635425
"CCC(C)(C)OCc1cc(F)cc(Br)c1
",4.2934,0.76317886727,2.4042488880346866
"COc1ccc2ccccc2c1CNC1CC[NH+](CCN(C)C)CC1
",1.5469,0.8072981883310001,3.3070723900227965
"CC[C@H]([NH3+])[C@H](c1cccs1)N1CCO[C@H](C#N)C1
",1.03408,0.897371307331,4.55649125108855
"COCc1cccc(C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)c1
",3.8332,0.834636895729,2.92741080503043
"Cc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(Cl)cc2)o1
",3.10442,0.823816859312,2.617465074663132
"COC(C)(C)c1noc(-c2ccc3nc(N)sc3c2)n1
",2.81,0.792568773143,2.7635009602266027
"CCCC(=O)N(Cc1ccco1)c1nc2ccc(F)cc2s1
",4.3617,0.6723074812209999,2.263938741802141
"N#Cc1ccc(Nc2cccc(Cn3cccn3)c2)nc1
",2.94168,0.7873614972699999,2.216043868571127
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)N2C(=O)NCCC1CC1
",0.8791,0.824142803886,4.579111256951885
"Cc1c(NCC2([NH+](C)CCO)CCCCC2)cc(C#N)cc1[N+](=O)[O-]
",1.3967,0.516195692265,4.194392434186302
"Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)[C@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)c1
",3.69184,0.740470651151,4.2003584968178815
"CC(=O)N1CCC(CCC(=O)N2CCN(c3nc(C)cs3)CC2)CC1
",2.13882,0.8242990010269999,2.3256508028071945
"C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(F)cc(F)c21
",3.8484,0.511864492062,2.6829674856237897
"CCC[NH+]1CCC(N(C)Cc2ccc(-n3cncn3)cc2)CC1
",1.1564,0.880359480661,3.5371411507005845
"CC[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)OC
",1.9503,0.8362073988140001,2.2112798783869394
"O=C([O-])CCCC(=O)NCc1ccco1
",-0.184,0.728344794877,2.5543232286940274
"CN(C)C(=O)N(CCC[NH3+])C1CCCCC1
",0.9347,0.7758479946529999,3.143530992830849
"COc1ccc([C@@H]2CCC[NH+]2Cc2nc([O-])c3oc4ccccc4c3n2)cc1
",2.3782,0.593077647326,4.400347293223847
"CCCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(C)cc2)CC3)C1
",2.7829200000000003,0.8160273292,3.0036377185777003
"Cc1cccc([C@H]2CCCN2C(=O)Nc2ccc(-c3cc[nH]n3)cc2)c1
",4.75412,0.6867529001739999,2.8462932891279578
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2ccc(CC(=O)N(C)C)cc2)C1
",-0.2186,0.6979806399840001,3.677020300948648
"O=C(Nc1nccs1)[C@H]1CCC[NH+]1Cc1ccc(Cl)o1
",1.5755,0.908970636747,4.621345755507257
"O=C(Nc1nonc1N1C(=O)c2ccccc2C1=O)c1ccco1
",1.7155,0.7340697696330001,2.418973941113764
"COCCCC(=O)N[C@H](C)c1cccc(C#CCCO)c1
",2.0243,0.599147279284,2.68308176305948
"Cc1sc2ncn3nc(Cn4cc([N+](=O)[O-])cn4)nc3c2c1C
",2.1088400000000003,0.422644724931,2.8523288853998707
"O=C(c1cc[n+]([O-])cc1)N1CCC(Cc2ccccc2)CC1
",2.4149,0.644918119441,2.1848195110329107
"CCC[NH2+][C@@H](C)c1csc([C@@H]2C[NH+](C)CCN2C)n1
",-0.3213,0.8050911834540001,5.826394998280506
"CCc1cnc(CCNC(=O)Cn2cc(C)c3ccccc32)s1
",3.32752,0.741102348864,2.3778348778689384
"CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(O)c(Cl)c2)c1
",3.9001,0.642121443551,1.9978164214994931
"C[NH2+][C@]1(CO)CC[C@@H](Sc2ccc(F)c(F)c2)C1
",1.5337,0.8817116592190001,4.443371932526833
"Cc1cccc2[nH]cc(CCNC(=O)CCC(F)(F)F)c12
",3.47752,0.852774231003,2.3209438856841587
"CCC[NH2+][C@H](C)c1ccc(OC2CCCC2)c(F)c1
",3.1815,0.82831926839,3.605544322136183
"CN1CCCN(C(=O)c2cc(C#N)cs2)c2cc(F)ccc21
",3.24558,0.798408885484,2.653926086715293
"C[C@H](Cn1ncc2ccccc2c1=O)[NH2+][C@@H]1CC(C)(C)OC1(C)C
",1.6945,0.935401783076,4.1985874084270325
"CC(C)OCCC(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
",2.7954,0.872972042808,2.017103510542059
"C[NH2+][C@@H](Cc1ccccn1)[C@H]1CSCCO1
",0.3179,0.841055017298,4.423166120999452
"CCN(Cc1cccc(C)c1)C(=O)CCOC1CCOCC1
",2.92922,0.770374785914,2.225837642901043
"C[C@H]([NH2+]Cc1ccc(F)cc1)c1cc(F)ccc1O
",2.495,0.8733721978550001,3.3602959912218155
"Cc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](C[C@H]3C=c4cccc(C)c4=[NH+]C3=O)C2)cc1
",-1.13406,0.658058042512,4.564065018161623
"COc1cccc(C(=O)N2CCN(C(N)=O)CC2)c1
",0.5317,0.8620291649449999,1.7493589580383055
"Cc1cc(C)cc(CCC(=O)N2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)c1
",0.82544,0.797518175879,3.8424316878763225
"Cc1cccc(NC(=O)c2nc3ccccc3nc2N2CCCCC2)c1C
",4.4892400000000015,0.715050243188,2.0893395713054765
"C[C@@H](N[C@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1)C(=O)N1CCCCC1
",0.8715,0.8207454561509999,4.479410663005874
"CCC(CC)N(C)C(=O)c1ccc(S(=O)(=O)NC)cc1
",1.8553,0.8770881400499999,2.138249612517708
"CCCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)c2ccccc12
",1.5377,0.799731247229,3.042368679296901
"CCOC(=O)Cn1c([C@H]2CC(=O)N(C3CC3)C2)nc2ccccc21
",2.0777,0.7922230070749999,2.754533838710282
"CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)n2c(cc(=O)[nH]c2=O)N1
",1.6853,0.467066012203,3.222202518416029
"COCCNC(=O)c1cc(-c2cccs2)nc2onc(-c3ccc(C)cc3)c12
",4.3029199999999985,0.473849512313,2.363246860901977
"Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1
",2.5604400000000003,0.7680042259659999,2.158055766102532
"C#CCN1CCN(C(=O)N[C@@H](C)CN2CCN(c3ccccc3)CC2)CC1
",1.1575,0.801189656446,2.7186887960709893
"CN(Cc1ccccc1F)C(=O)[C@H]1COc2ccc(F)cc2C1
",3.1745,0.857596405203,2.6135647373843174
"C[C@H]1CCN(C(=O)NCCN2CCN(C(=O)C3CCCC3)CC2)C[C@H]1O
",0.7331,0.782363913186,3.0463678587844414
"Cc1cc(F)cc(C(=O)Oc2cccc(C(N)=O)c2)c1
",2.45222,0.68917088919,1.8890053058809464
"COc1ccc(-n2c3c(cc(C(=O)Nc4ccccc4F)c2=O)C(=O)CC(C)(C)C3)cc1
",4.3926,0.63256507172,2.3505560379879853
"COc1ccc(C[NH2+]CC(=O)Nc2cc(C)ccc2C)cc1
",2.0141400000000003,0.861403708838,2.6534012728195115
"COc1cccc(C(=O)N/N=C\c2ccc(OC3CSC3)cc2)c1
",2.9533,0.641554001698,2.19197126552848
"Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)c1c(F)cccc1Cl
",2.15542,0.7766005930359999,2.368301143836685
"CCOc1cc(/C=N/NC(=O)C2=NN=C(c3ccco3)C2)ccc1O
",2.083,0.622222820744,2.824195466945873
"CN(C)c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1
",4.4502,0.537439399664,2.889916664097109
"O=C(Cn1ccccc1=O)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12
",3.9666,0.5412978701460001,2.206170416026719
"Fc1ccccc1-c1n[nH]c(SCCCc2nc(-c3ccccc3)no2)n1
",4.3857,0.361762785817,2.4476469233764835
"COc1cc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)c(OC)cc1C
",1.17652,0.849013687547,2.4076844016231544
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1COCC[NH2+]1
",-0.7662,0.810019810346,3.85509529144564
"Cc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2c2ccccc2)c(C)c1
",4.56364,0.630744925905,2.672714521521261
"CC(C)c1n[nH]c(=S)n1CCNC(=O)C1(c2cccc(Cl)c2)CC1
",3.56549,0.751462161194,2.6379537830109983
"Cc1ccc2c([O-])c(C(=O)NCCCc3cn[nH]c3C)cnc2n1
",1.40594,0.6972626501729999,2.9404074646235028
"Cc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",3.25832,0.909004691132,2.388229581203083
"Cc1cc(CNC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c(C)o1
",2.43934,0.7549253565999999,3.3937666207920283
"NNC(=O)c1ccccc1CSC[C@@H](O)CO
",-0.1235,0.333223713815,2.787334955542238
"C[NH+](C)C(C)(C)CNC(=O)N[C@@H](CN1CCCC1=O)c1ccccc1
",0.5724,0.688157461176,3.5163563137849643
"O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC[C@@H](c2ncc[nH]2)C1
",3.2848,0.8980441737360001,2.8645140211582247
"O=c1[nH]c(-c2cccs2)nc2sc3c(c12)CCCS3
",3.7514,0.722824053188,2.9405492182497923
"CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Br
",4.7535,0.821922265601,1.6338649712156117
"C[C@H](CNc1nccc2occc12)Cn1cc[nH+]c1
",2.1916,0.7642107842829999,4.206843772685634
"CC1(C)CN(C(=O)C/C(N)=N/O)CCO1
",-0.2397,0.29754688289500003,2.9567069649577618
"COc1cccc(SCC(=O)Nc2cccc(CC(F)(F)F)c2)c1
",4.5308,0.7399615387459999,2.0457634584102244
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc[nH]n1
",1.8904,0.8659997288979999,3.3028382995091765
"CC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccccc3C)c(C)cc21
",2.84954,0.90654594822,2.2719629418622613
"Cc1ccc(NC(=O)[C@@H](C)[S@@](=O)Cc2c(C)nn(C)c2Cl)cc1Cl
",3.61964,0.829283675744,3.3377605509095516
"CC(C)(C)c1csc(C[NH2+][C@H]2CCC[C@@H](C(=O)[O-])C2)n1
",0.8127,0.90820640698,4.779268301926353
"C[C@H]1C[C@@H]([NH+](C)C[C@H]2CC=CCC2)CCN1C
",1.3401,0.73602246367,5.1068990878442735
"CCn1nc(C)c(CN2CC[NH+](Cc3ccccc3)C[C@H]2C)c1C
",1.80904,0.912455077748,4.089653410072447
"CCOc1cc(/C=C(\C#N)C(=O)NC)ccc1OCC(C)C
",2.77308,0.6171847156710001,2.2753364341098354
"CNC(=O)c1ccc(NC(=O)N2CC[C@](O)(C(F)(F)F)C2)cc1
",1.5772,0.776384505777,2.828879816597908
"O=C(NC1CCC(O)CC1)N[C@@H]1CCC[C@H]1c1ccc(F)cc1
",3.0645,0.7919422237549999,2.95236430748078
"C[C@H](CCCO)NC(=O)Nc1ccccc1Oc1cccc(F)c1
",3.9005,0.69628927692,2.4394259201582464
"C[C@@H]1CC(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)C[C@@H](C)O1
",3.4273,0.8311172220399999,3.725309780282042
"CC(C)CC[NH+]1CCN([C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1
",1.5624,0.778194976873,4.582885677126604
"Cc1nc(-c2cccc(C[NH2+][C@@H]3CCCc4c3cnn4C)c2)n[nH]1
",1.65462,0.7728332134720001,3.914186863920365
"COC(=O)CCCNC(=O)c1ccc2c(c1)OCCCO2
",1.5309,0.66426859358,1.972557466586016
"Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cnccn2)cc1
",4.38036,0.437664063699,2.2638793302229665
"Cc1ccc(NC(=O)C[NH+](C)Cc2ccc([S@](C)=O)cc2)nc1
",0.78082,0.835248812967,4.039736269893366
"CCCS(=O)(=O)Nc1ccc(NC(=O)C(C)C)cc1
",2.4328,0.841971989527,1.863534916375196
"NC(=O)c1cccc(CNC(=O)c2ccc(Oc3ccccc3)o2)c1
",3.1008,0.713830462917,2.0553070054074105
"CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3Cl)nn2C)c1
",3.9512,0.706641981383,2.0222611016870538
"CN1C[C@H](C(=O)N(C)Cc2cc(-c3ccccc3)no2)NC1=O
",1.3236,0.933334992313,3.036995033242305
"O=C(Nc1ccc(CCC(=O)N2CCCCC2)cc1)c1cc2occ(-c3cccnc3)c2[nH]1
",5.0203,0.420451059186,2.5473875957549796
"CC[C@H]1CCC[C@H](OCc2ccc(C(=O)OC)cn2)C1
",3.3536,0.759846328768,2.9536917837077312
"COc1ccccc1CCNC(=O)c1nn(-c2ccccc2F)c(C)cc1=O
",2.66112,0.7098396383310001,2.126270056834036
"CC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1
",2.3259,0.470698830214,2.248549378938161
"COc1ccc(CNC(=O)[C@@H](C)N2CCN(c3ccccc3)CC2)cc1
",2.5221,0.865478638416,2.1798827142291732
"C[C@@H](CO)NC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",1.3338,0.786417528918,3.1559370471202635
"O=C(CN1CCCOC1=O)Nc1cc(F)cc(Br)c1
",2.369,0.925787780048,2.283812659054272
"COc1cccc([C@H]2C[C@@H]2C(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.2707,0.884984308146,3.4682158409925896
"Cc1cc([N+](=O)[O-])c2nncn2c1
",0.94592,0.48793265395,2.8809589807780562
"C[C@H](CCc1cccn1C)NC(=O)C(=O)Nc1ccnn1C(C)(C)C
",2.0526,0.817723092768,3.296852044652562
"COc1ccc(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1
",3.057,0.619233436617,2.2195641684847978
"O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C/c2ccccc2)=N1
",3.9437,0.559154259352,2.8671105512388984
"CCC[NH+](Cc1ccccc1O)Cc1cnnn1C
",0.5158,0.812585858187,4.261646886238747
"O=[N+]([O-])c1ccccc1/C=N/Nc1nncc(-c2ccccc2)n1
",2.8928,0.436350273115,2.3075859908032044
"O=C(Nc1ccc(Cl)cn1)c1ccc2ccccc2c1
",4.1405,0.7379294975139999,1.694893514224329
"CS[C@H]1CC[C@@H](NC(=O)NCC(=O)Nc2cccc3cccnc23)C1
",2.7566,0.763200125387,3.1211633580961746
"COC[C@H](C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1
",2.8561,0.7910811368970001,2.56795026352661
"C[C@H]1CC([NH2+]C2C(C)(C)C2(C)C)C[C@H](C)C1
",2.8091,0.737838242597,4.60470098188325
"CCCS(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(C)cn23)CC1
",1.57672,0.880807806697,2.5191365109019177
"Cc1n[nH]c2cc(NC(=O)c3cc(-c4ccc5c(c4)CCO5)no3)ccc12
",3.71352,0.564495520524,2.571464423376483
"NC(=S)N/N=C/c1cn(Cc2ccccc2)c2ccccc12
",2.8567,0.439294988286,2.0904298475713734
"Cc1nc(C)c([C@@H](C)[NH2+]C[C@@H]2Cc3ccccc3S2)s1
",3.10134,0.928496064653,4.243363848485059
"c1ccc(-c2nnc3n2CCN(Cc2cc4ccccc4s2)CC3)cc1
",4.2181,0.526676240431,2.278546649226973
"CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cccs1
",3.8046,0.351878151135,2.30372899827527
"C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1
",0.838,0.581943455069,3.7507107023405393
"CC(C)Cn1cc(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cn1
",3.4217,0.830106156364,2.6023145472428943
"C[C@@H]1CCCC[C@H]1OCC(=O)NNc1cc(C#N)cc(Cl)n1
",2.64508,0.6402739109059999,3.4292932334487216
"COC(=O)c1ccc(OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)c(OC)c1
",3.6256,0.455938211913,3.081260550909551
"CCOc1ccc2nc(NC(=O)Cc3cccc(C)c3)sc2c1
",4.18462,0.734845510786,1.8941446680787288
"C[C@H](CO)[NH2+]Cc1cn(C)nc1-c1ccccc1
",0.5313,0.8243548080959999,3.614077772929373
"C=CCOc1c(CN2C[C@H](C)S[C@H](C)C2)c(C)nn1C
",2.61912,0.778910882562,3.7814490012270543
"O=C([C@H]1CCCN(c2ncccn2)C1)N1CCN(Cc2ccccc2)CC1
",2.0374,0.833851105739,2.4905786481419963
"COc1ccc([C@@H](NC(=O)C[NH+]2CCC[C@H]([C@@H](C)O)C2)C(C)C)cc1
",1.1842,0.7013385376029999,4.3752705732840385
"COc1cc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc(OC)c1
",4.1291400000000005,0.61895551362,2.1596739075892177
"C[C@@H](Cc1cccs1)NC(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
",3.5414,0.696450057675,2.8108713168468142
"[NH3+][C@H]1CCC[C@@H]1CC[S@](=O)c1ccc(F)cc1F
",1.8731,0.900524359524,4.37132587552294
"Cc1noc(C)c1[C@H](C)NC(=O)CN1CCC([NH3+])CC1
",0.17494,0.844784743526,3.56245522994716
"C[C@@H](Sc1cc2c(cc1Cl)OCCO2)C(=O)Nc1ccc(CC#N)cc1
",4.2965800000000005,0.7412685633600001,2.8066899408404
"Cn1ccc(C(=O)OC[C@H]2CC=CCC2)cc1=O
",1.8984,0.608857667255,3.00752935663978
"CCS(=O)(=O)CCN(C)C(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1
",1.4508,0.680477299075,2.9768169937904965
"Fc1cccc(-c2noc(CCc3cnccn3)n2)c1
",2.4509,0.727904047878,2.2380730313757926
"Cc1cc(Cl)ccc1S(=O)(=O)NCC(=O)NCC(C)C
",1.69892,0.844634380963,2.036861804099709
"COC(=O)C1(NC(=O)CCn2c(=O)oc3ccccc32)CCCC1
",1.5866,0.847230381073,2.43304977231581
"C[NH+]1CCC2(CC[NH2+]C[C@H]2c2ccccc2)CC1
",0.0322,0.7173812346899999,5.515192540254434
"CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1
",4.445,0.7083479854699999,2.64626191260974
"C[C@H]1C[C@H](NC(=O)N(C)CCOCC2CC2)C(=O)N1c1ccccc1
",2.2484,0.772963348466,3.2598580284258456
"Nc1noc(CCc2ccco2)c1Br
",2.3975,0.916597059274,2.9551709703075217
"O=C(CSCc1cccc(Cl)c1)Nc1ccc(Cl)cc1
",4.8653,0.812658368387,1.6847182245412355
"COc1ccc(C)cc1[C@@H](C)[C@@](O)(C(=O)[O-])C(C)C
",1.24412,0.8797006314229999,3.5679835536701106
"Cc1cccc([C@H]2CCCN2c2cc(Cl)nc(N)n2)c1
",3.36212,0.8447576074359999,2.7512925505213217
"c1ccc(C[NH+]2CCCC[C@H]2c2nnc(-c3ccsc3)o2)nc1
",2.5032,0.798860371509,4.327080239374971
"NC(=O)c1ccc(C[NH+]2CCN(C[C@H](O)c3ccccc3)CC2)cc1
",0.2196,0.721862101165,3.564271614788309
"CCc1nn2c(nnc3c(=O)n(-c4nnc(C)[nH]4)ccc32)c1-c1ccc(Cl)cc1
",2.73772,0.490845103497,3.157031001224655
"CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C
",1.88144,0.6538410395300001,2.9860691293472463
"O=C(OCC(=O)N1CCCC1=O)c1c2c(nc3ccccc13)CCCC2
",2.4194,0.7931169499840001,2.3117857971559683
"CCCC1CN(c2ccc(C(=O)NCC(=O)[O-])cc2)C1
",0.4026,0.8331799392139999,2.4617099212655624
"COCC[NH2+]Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCC3
",1.3505,0.649807445866,3.5451427120254664
"CC(C)c1nnc(SC[C@H]2CCCCO2)n1C
",2.5997,0.773252540899,2.8631494604522216
"Cc1cc(Cn2ncn(C)c2=O)c2ccccc2n1
",1.48672,0.7026490119169999,2.4001899691655435
"COc1cccc(NC(=O)C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)c1
",3.8205,0.76220341831,2.5169808809092284
"CC[C@@H](CSC)NC(=O)NCC1(c2ccccc2)CC1
",3.159,0.798988570036,2.915303756420688
"COc1cc(/C=N/OCC(=O)NC2CCC(C)CC2)cc(Cl)c1OC
",3.4026,0.579388306535,2.4027398076052147
"Cc1nn(-c2ccccc2)c2sc(C(=O)NCC[NH+](C)C3CCCCC3)cc12
",2.97262,0.665325801397,3.6292131796845855
"COc1cccc(N[C@H](C#N)CC(=O)NC(C)C)c1
",1.91398,0.8249376871080001,2.6826097067515686
"CC(C)Oc1cccnc1C(=O)Nc1cccn(C)c1=O
",1.8198,0.936974025496,2.2430831429785894
"CC[C@@H](NC(=O)Nc1cc(OC)c(OC)cc1F)c1cc(F)ccc1F
",4.3939,0.761035704673,2.607848920079661
"Nc1nccnc1C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
",2.311,0.658973120668,2.1520768299409863
"CCc1c(N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)nc(C)[nH+]c1C
",2.15884,0.8278136932800001,5.009171924570917
"Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)N[C@@H]1CCCC[C@@H]1C
",2.83204,0.906886072426,3.3538679741299866
"CC1CCC(C[NH3+])(N(C)C(=O)N2CCCCCC2)CC1
",2.105,0.831630834955,3.1485995866002288
"CCn1ccnc(NCc2cccc(Br)c2OC)c1=O
",2.6464,0.907484484991,2.3289690920947343
"[NH3+][C@H]1CCCCC[C@H]1C(=O)N1CCSCC1
",0.7526,0.702666949796,3.832293289575557
"C[C@@H]1CC[C@@H](C)N(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1
",4.397880000000002,0.851931868329,3.065323991840573
"Cc1ccc(NCc2noc(C3CC3)n2)cc1C(=O)N(C)C
",2.5693200000000003,0.916520680863,2.3429624492422434
"C[NH+]1CCCC[C@@H]1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",0.2547,0.65422357702,4.200940320406956
"Fc1cc(Cl)cnc1Oc1cccc2cccnc12
",4.2146,0.6739268339419999,2.16809481765039
"CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
",4.1406,0.618186136945,1.939640117405521
"CN(C(=O)c1ccc(F)c(F)c1F)[C@@H]1CCC[NH+](C)C1
",0.853,0.81420886452,4.255060609618663
"CC1(C)COc2cscc2OC1
",2.5455,0.615436027229,3.1466664482856648
"Nc1ccc(C(=O)NC[C@@H]2C[C@]23CCc2ccccc23)cc1[N+](=O)[O-]
",2.8109,0.505691191532,3.66588124483352
"CCC[NH2+][C@@H](C1CC1)C(C)(C)[NH+](C)C
",-0.3385,0.606427523524,5.506714425842266
"C[C@H]1CC(C(=O)N(C)C2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1
",1.0724,0.7857227957089999,3.5685845185821883
"Cc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1C
",2.20206,0.718830618037,2.4190784985939224
"C[C@@H]1O[C@]12C[C@@H](C)[C@@](C)(O)C(=O)OC/C1=C/CN(C)CC[C@@H](OC2=O)C1=O
",0.2207,0.480832165285,6.280540187665932
"CCn1cc(C#N)c(=O)n(Cc2csc(-c3cccc(OC)c3OC)n2)c1=O
",2.09058,0.633053218752,2.5948732251360362
"Cc1ocnc1CNC(=O)N(C)Cc1ccc(OC(F)F)cc1
",2.9260200000000003,0.878759866958,2.602787609512294
"Cc1cc(C(=O)N2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)c(C)o1
",3.69534,0.57454603749,3.3539489044182873
"Cc1nccn1-c1ccc(CNC(=O)C(=O)Nc2cc(F)cc(F)c2)cc1F
",2.85292,0.670245456254,2.361125296141953
"CC[C@H](CSC)N(C)C(=O)Nc1cncc2ccccc12
",3.8401,0.883852441921,3.0405049703606557
"CSc1ccc(NC(=O)CC[C@@H](C)O)cc1
",2.508,0.7751831581540001,2.3467578399739857
"Cc1ccc([N+](=O)[O-])c(N[C@@H]2C=C[C@@H](C(=O)[O-])C2)c1
",1.0097200000000002,0.502425098242,3.8821724559765936
"COC(=O)c1sc(C(=O)OC)c(C(=O)[O-])c1C(=O)[O-]
",-1.9517,0.619102504887,3.3821754741367616
"CC(C)CC(=O)NCCCn1ccnc1
",1.4355,0.7278346585719999,2.131926525397324
"C[C@H]1CN(C(=O)Cl)[C@H](C)CO1
",1.4544,0.418398450336,3.6034982009223318
"Cc1ccc2nc(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)sc2c1
",4.59892,0.7014442391590001,1.9844516433098145
"O=[n+]1c(-c2cccs2)c([O-])n(OCc2c(F)cccc2F)c2ccccc21
",3.2649,0.497678103907,3.2081483394603993
"C[C@@H](NC(=O)c1nc(S(C)(=O)=O)n2ccccc12)c1ccc2c(c1)CCCC2
",3.1076,0.7241557562180001,2.9306697197689733
"Cn1ncc2c(N3CCCN(CC(F)(F)F)CC3)ncnc21
",1.4377,0.847916977983,2.4776198832413474
"C[C@@H](OCC1CC1)C(=O)[C@H](C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",2.85478,0.836000811897,3.6505792562725503
"C[C@@H]1CN(Cc2cccc(CNC(=O)N[C@@H](CO)c3ccco3)c2)CCO1
",2.0331,0.694647393101,3.1376826103847737
"CCOc1ccc(NCC(=O)Nc2cc(C)ccc2OC)cc1
",3.45292,0.804080056959,1.6935229682401065
"C[C@H]1CN(CCC2CCN(c3ncccc3Cl)CC2)C[C@@H](C)O1
",3.4507,0.823179867825,3.0524761955926665
"CC(C)[NH+]1CC[C@@H](NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)C1
",0.9742,0.8766107806769999,4.312489624561766
"CN(C(=O)N[C@H]1CCCc2cc(OC(F)F)ccc21)C1CCCCC1
",4.6395,0.819635047616,2.8840121619172354
"N#CCN1CCN(C(=O)c2cccc3ccccc23)CC1
",2.12118,0.794148648477,1.9284844779353207
"C[C@H](Sc1nc(N)cc(=O)[nH]1)c1nnc(-c2cccc(Cl)c2)o1
",2.9088,0.5452188528809999,3.1433228438931917
"Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(OCc2ccccc2)c1
",4.61342,0.5294251811399999,2.44980176813934
"Cc1ccccc1-n1ncc(/C([O-])=N/S(=O)(=O)c2ccc(F)cc2)c1C
",2.12404,0.520390407526,2.6325256433098154
"COc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)cc1
",3.7393,0.702799804475,1.9201265772226372
"CS[C@@H]1CCC[C@@H]1NS(=O)(=O)CC1CCC1
",1.99,0.829211605582,3.562261821044088
"C[C@H](NC(=O)CC1CCN(C(=O)Cn2cncn2)CC1)c1ccccc1
",1.7842,0.862711434506,2.6572907142291733
"C[C@@]12CCCC[C@@H]1CC/C(=C/c1ccco1)C2=O
",4.2224,0.664536226805,3.4408856840061217
"COC(=O)[C@H](C)SCc1c(C#N)c(C)nn1-c1ccccc1
",2.8471,0.78795157919,2.9136925062902286
"Cc1ccc2c(c1)N(C)C(=O)[C@](C)(C(=O)NC1CCCC1)O2
",2.16772,0.854617595452,2.8358067559749696
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)S1
",-0.31372,0.814494300205,3.6511967444745945
"Cc1ccccc1[C@@H](NCCC[NH+](C)C)C1CC1
",1.5703200000000002,0.705657408333,3.7005046507574266
"Cc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C(=O)NC(C)C)o1
",1.37962,0.717809282281,3.4244479525809512
"CNc1nc([C@H]2CCCCN2C(C)=O)[nH+]c2c1CN(C(=O)CCOC)CC2
",0.9321,0.8381310195559999,3.949307575267502
"Cc1ccc(NC(=O)NC[C@H]2CCO[C@H]2C(C)(C)C)cc1S(C)(=O)=O
",2.97122,0.847265451464,3.319578025145544
"O=C(Cc1cccs1)N1CCC(CNC(=O)C2(c3cccs3)CCCC2)CC1
",4.2189,0.7359361198019999,2.623604730403752
"COc1cc(OC)cc(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)c1
",1.8405,0.760421253248,2.243837497893587
"C[C@H](OCc1cc(Cl)ccc1N)c1ccccc1
",4.2,0.804361552947,2.4103175919338984
"CC[C@H](C)[NH+]1CCN(C(=O)C[NH2+]C(C)(C)C)CC1
",-1.1261,0.6925911114640001,5.316716573834349
"Cc1cc(C(=O)CN2CC[NH+](C3CCCC3)CC2)c(C)n1-c1nccs1
",1.87644,0.8191904368100001,3.6803359510021223
"CCOC(=O)c1ccc(N2CCC[C@H](C[NH+]3CCC(C)CC3)C2)nc1
",1.7895,0.831909810398,3.7974658455575394
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2cn(C)c(=O)n(C)c2=O)C12CCC2
",-0.5536,0.8232820001819999,5.113669829404367
"Cc1cc(C[C@H](C)[NH2+][C@@H](C)C2CCC2)n[nH]1
",1.40112,0.7851238073289999,4.43945028258255
"O=S(=O)(NCCC[NH+]1CCN(c2ccccc2)CC1)c1cccc2ccccc12
",1.9133,0.588867398014,3.0332336093040317
"O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)Nc1ccc(Cl)cc1
",1.9075,0.637785550398,2.2410843494802712
"O=C1OC(c2cccs2)=N/C1=C\c1cccs1
",3.1541,0.606492926954,2.5696681203020955
"O=C(Cc1ccccc1F)NNC(=O)[C@@H]1CCCN1C(=O)C1CCCC1
",1.6968,0.807845169715,2.5575695666200264
"C[C@@H](C(=O)NCC[NH+](C)C1CCCC1)n1nnc(-c2ccccc2)n1
",0.4746,0.782102714052,4.004057588865407
"CC[NH+](CC)[C@@H](CNC(=O)C1CCN(C(=O)N(C)C)CC1)c1ccsc1
",1.2237,0.755238895916,3.848080637306096
"CCCCNc1nc2ccccc2n1CC(N)=O
",1.7336,0.768168561179,2.083987371693272
"O=C(Nc1cn[nH]c1)c1ccc2ccccc2c1O
",2.5208,0.6553215753230001,2.118178174293748
"O=C(Nc1cn[nH]c1)c1cc2ccccc2c(=O)[nH]1
",1.5035,0.653138765127,2.302430202265775
"CC[NH2+][C@@H]1[C@H](C[NH+]2CCC(O)CC2)CCC1(C)C
",-0.5859,0.644159142342,5.8264033171422165
"C[C@H](c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1
",3.992,0.487174281192,3.923448922265422
"CC(C)N(C(=O)[C@H](C)[NH+]1CCC(OC[C@@H]2CCCO2)CC1)C(C)C
",1.2632,0.7670282438600001,4.453081814021439
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1N1CCc2ccccc21
",4.65848,0.665124937912,2.5356004100230027
"COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc(Cl)cc2)CC1
",3.3474,0.6041177013050001,2.074160521784215
"Cc1ccc(CNC(=O)N(C)Cc2nc3ccccc3s2)cc1
",3.94632,0.762464358529,1.9851873254213857
"Cc1ccc(C(=O)N2CCN(C(=O)C(=O)Nc3cccc(F)c3)CC2)cc1
",2.05722,0.8278469755869999,1.9153134112307344
"O=[S@@](Cc1csc(Cc2ccccc2)n1)Cc1ccc(F)cc1F
",4.461,0.619110376606,2.8728643030030234
"CC(C)Cn1ccc2cc(NC(=O)C(=O)N[C@@H](C)c3ccccc3)ccc21
",4.1132,0.644796212802,2.58069907324321
"C[C@@H](Sc1nnc(-c2ccncc2)o1)C(=O)NCCc1ccccc1
",2.9711,0.650713279963,2.5417102607314064
"O=c1c(Cl)c(Cl)cnn1C[NH+](Cc1ccc(F)cc1)C1CC1
",1.8942,0.906320177949,3.8852657723684096
"Cc1ccoc1C[NH+]1CCC(N(C)c2ccccc2)CC1
",2.27172,0.931964007388,3.6583071765481847
"C[C@]1(CNC(=O)Nc2ccc(F)cc2OCC(F)F)CCCS1
",3.8768,0.7937974623899999,3.3961228919701147
"C[C@@H](Oc1ccc(F)cc1Cl)C(=O)N(C)CCc1ccccn1
",3.3425,0.7971862117919999,2.568951497739347
"CO[C@H]1CCCC[C@H]1Nc1snc(Cl)c1C#N
",3.03768,0.907737339414,3.6832854345293202
"Cc1cccc(C2=N/C(=C/c3cn(C)nc3C(C)(C)C)C(=O)O2)c1
",3.3705199999999995,0.616714145379,2.7057160207732345
"O=[N+]([O-])c1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1
",3.6909,0.448715231557,2.247061322447303
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)c1cnc(-c2ccccc2)nc1
",2.6171,0.696210407549,3.059909305552376
"CCNc1cc(CSc2nnc(C)n2C)ccc1[N+](=O)[O-]
",2.75582,0.498778807826,2.3932184214931755
"Cc1cc(C)n(CCC[NH2+][C@H](c2ccccc2)C(C)C)n1
",2.85074,0.7747099513719999,3.5517049703606545
"Cc1cc([C@@H]2CCCN(C(=O)COCCOc3ccccc3)C2)n[nH]1
",2.51972,0.7834732943100001,2.808954307096002
"COc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1OC
",3.4446,0.664452480388,1.9504285274263535
"C[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@H]1CCCO1
",2.2949,0.920806923892,2.8498319325268326
"O=C(Cc1ccc(F)cc1F)NCCC[NH2+]C1CC1
",0.7394,0.716628873352,3.1268344297364186
"CCN(CC(C)C)C(=O)NC(=O)[C@@H](C)Cl
",1.8278,0.760025907133,2.912037809156475
"CN1C[C@H](NC(=O)c2cc(-c3cccc(Cl)c3)no2)CC1=O
",1.9555,0.943210190406,2.8067465273616983
"COc1cc(C(=O)NNC(=O)C[NH+]2CCC[C@H](C)C2)cc(OC)c1OC
",-0.2118,0.626386572129,3.9413166113831934
"COc1ccc(COC2CN(C(=O)c3ccc(F)c(F)c3)C2)cc1F
",3.1537,0.819217962588,2.096502072297044
"CC/[NH+]=C(/NC)NCC1([NH+]2CCCCC2)CCCCC1
",-0.9764,0.415484345819,4.934100941280032
"COc1cccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)c1
",3.42532,0.7857695253110001,1.9342543291868517
"Cc1ccc2oc(SCc3noc(CCC(=O)Nc4cc(F)ccc4C)n3)nc2c1
",4.8303400000000005,0.404527110706,2.4519649093034857
"CCOc1ncccc1C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
",2.0159,0.826272508664,1.9867410062011253
"COC(=O)c1sc2nc(CN3CCSC(C)(C)C3)[nH]c(=O)c2c1C
",2.40702,0.840072346797,2.9206985382557527
"C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1
",4.2502,0.607246807888,2.798240524570362
"Cc1cc(C(=O)N2CC[C@H](C)[C@H](O)C2)c(Cl)cc1F
",2.63042,0.858822590756,2.9604295043580766
"Cc1cc([C@H](O)C[C@@H](C)CC(=O)[O-])sc1Br
",2.01862,0.909576550837,4.2841394434217115
"C[C@@H](OC(=O)c1ncn(-c2ccccc2)n1)c1cnc2ccccc2c1
",3.7335,0.512496836655,2.82004207455306
"Nc1nc(NCc2ccc(F)cc2)nn1-c1ccccc1
",2.6007,0.7698178280940001,2.0191563568760533
"O=C(CS(=O)(=O)C1CCCC1)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",2.3923,0.8641332467299999,2.8525849699320016
"CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1
",4.0792,0.580437565476,1.9665511366631956
"Cc1ccc(CCN(Cc2ccncc2)C[C@@H]2CCCO2)cc1
",3.61372,0.761011054596,2.51700551357645
"CCC(=O)N1CCC[NH+](Cc2ccc(-c3cccc(F)c3C)o2)CC1
",2.42132,0.924155188169,3.886945639707053
"CCCn1c(=O)n(CCC(=O)NCc2ccc(F)c(C)c2)c2ccccc21
",3.36702,0.680993139517,2.135452682485795
"CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2ccccc2n1C
",3.9254,0.553701766189,2.185145799894702
"O=C(NC1CC[NH+](Cc2cscn2)CC1)N(CC1CC1)CC1CC1
",1.5219999999999998,0.7915890254119999,3.838411399307743
"O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1
",3.5862,0.7531655351719999,1.588578957836171
"O=C[C@@H](O)[C@@H]1CCOC2(CCSCC2)C1
",1.2386,0.733622531524,4.769116782125813
"COc1ccccc1/C(C)=C/C(=O)N[C@H](C#N)[C@@H]1CCOC1
",2.14338,0.848763557362,3.3968441019350752
"C[C@H](C[C@H]1CCC[NH2+]1)NCc1cccnc1
",0.6756,0.779462004156,4.2545258591336585
"COCCCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CC[C@H](C)C4
",2.53852,0.6940236200650001,3.188636094686553
"Cc1n[nH]c(C)c1N[C@@H]1CCC[C@@H]([NH3+])C1
",0.99154,0.689329103267,4.1296427681959775
"CC[NH2+][C@H](C)c1cccn1Cc1ccc(OC)c(F)c1
",2.3284,0.864002553988,3.502588371805301
"CC(C)COC[C@H]1C[C@H](C[C@@H]2SC(=N)NC2=O)C(=O)O1
",1.14717,0.7274509105760001,4.4678388603070776
"CC[C@H]1C(=O)NCCN1C(=O)CCCCOc1cc(C)ccc1C
",2.58954,0.778909625173,2.6915048760574827
"C[NH2+][C@H]1CCCCC[C@@H]1SC1COC1
",1.0129,0.7226503391210001,4.739910784534748
"CC1=C(C(=O)OC2CCCCC2)[C@H]2C[C@@](C)(N1)Oc1ccccc12
",4.022,0.8036576004379999,4.100164572912696
"C[NH+]1CCC(C[NH+](C)Cc2ccn(Cc3ccccc3)c2)CC1
",0.4758,0.7861996722050001,4.6722511102537
"C[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
",2.0391,0.823417949103,2.8424909049305285
"CC(C)C(=O)NC[C@H](C)NC(=O)C(C)C
",0.9193,0.725363661577,2.5973693881038433
"CCOCCCNC(=O)c1cccc(NC(=O)N2CCc3cc(F)ccc3C2)c1
",3.5723,0.682451399444,2.150987813087489
"CN(C[C@@H]1CCC[NH+]1C)[C@@H](C[NH3+])c1cc(Cl)ccc1Br
",0.9944,0.816454789341,5.213419000167218
"C[C@@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1)C1CC1
",3.80228,0.5603980598789999,2.9208021387820478
"Cc1cccc(NC(=O)CCNC(=O)c2cc(Cl)ccc2Cl)n1
",3.45542,0.8473633855249999,1.9213340037430624
"Cc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21
",3.22922,0.756446769761,3.19955158965912
"Cc1noc2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c12
",2.85132,0.588013917028,2.5578099115265687
"CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1
",3.9731,0.290210182215,2.5974717591280623
"CCOc1ccccc1C(=O)N(c1ccc(Br)cc1)[C@@H]1C=CS(=O)(=O)C1
",3.8053,0.693672166187,2.9305856689183187
"Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccncc2)c(C)c1
",2.52354,0.720769650484,2.1956045234470327
"O=C(N/N=C1\SCC(=O)N1Cc1cccs1)c1ccccc1F
",2.6636,0.860185934822,2.444472640106701
"Cc1oc(C(=O)Nc2c(F)cccc2F)cc1S(=O)(=O)N(C)C
",2.36882,0.924064737528,2.287328423667402
"C[C@H]1C(=O)NCCN1CC(=O)NC1CC1
",-0.9147,0.665724263172,2.7529037319371583
"Cc1cc(-c2nnc(-c3ccccc3Br)o2)ccc1[N+](=O)[O-]
",4.38272,0.489605169879,2.1669903547053675
"CN(Cc1ccccc1O)C(=O)c1cnc([C@H]2CCCO2)s1
",2.9724,0.931983172991,3.0195539006335874
"O=[N+]([O-])c1c(NC[C@H]2CCCO2)ncnc1Oc1cccc2cccnc12
",3.3162,0.5121639686289999,2.962717640352317
"Cc1noc(C)c1[C@@H](C)NC(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21
",1.80504,0.875772960537,3.8019237994279362
"COc1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)cc1F
",4.1508,0.571138285889,2.140610140286231
"CCCCc1ccc2[nH]c(C)c(C[NH+]3CCCC[C@H]3C)c(=O)c2c1
",3.13642,0.8580112103759999,4.100471735864302
"O=C([O-])c1ccc(-c2cccc(O)c2)cc1Cl
",2.0761,0.8876730523720001,2.312435157945302
"Cn1nc2c(cc1=O)CN(c1nc(C(F)(F)F)ccc1C#N)CC2
",1.62848,0.798521741339,2.876478957836172
"CCn1ccnc1CN1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1
",4.0835,0.617320631287,2.802549306454752
"CNC(=O)CN(C)c1cccc(Cl)c1C[NH2+]C
",0.2154,0.811344969144,3.2498532039141352
"Cc1cnc2c(c1)nc(SCC(=O)[O-])n2[C@@H](C)C1CC1
",1.55272,0.7885720829199999,3.56789550966744
"Cc1cc(C)n2ncc(C(=O)N(C)CCCC(=O)[O-])c2n1
",-0.05176,0.792213777353,2.9027561710394565
"COC(=O)c1ccccc1-c1ccc(C=C2C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)o1
",4.93267,0.487881444704,2.938014972523625
"O=C(Cc1ccccc1)NCC#CCOc1cccc2cccnc12
",2.9759,0.724662292155,2.215648117673524
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCc1nc2ccccc2[nH]1
",3.43454,0.571070787203,2.182511576223634
"CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(C)=O)cc1OC
",3.0058,0.8717067812479999,2.5145490732432094
"Cc1cnc(C(=O)N2CCC(c3[nH]ncc3-c3ccncc3)CC2)cn1
",2.58992,0.7838738685009999,2.5697786797470616
"CCC[C@H](C#N)N1CCN(C(=O)N2CCCCC2)CC1
",1.90218,0.796872416901,2.8501978136792183
"CSc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1
",2.7101,0.4863460447070001,2.3135473900227956
"CCS[C@H]1CC[C@H](NC(=O)NC[C@H](O)c2ccco2)C1
",2.2864,0.7544320873379999,3.642659589052016
"COc1ccc(C[NH+]2CCC[C@@H]2C2CCC2)c(O)c1
",1.7482,0.8731090088719999,4.304045039803024
"N#Cc1ccccc1-c1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
",4.44488,0.603252077909,2.257641232283156
"CN[C@H](Cc1ccc(OC(F)(F)F)cc1)C(C)(C)[NH+](C)C
",1.6388,0.842492406874,3.6174364815613194
"CCN(c1ccc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1)S(C)(=O)=O
",2.0487,0.548355947726,3.3774209366754637
"C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccnc2c(C#N)cnn12
",4.52148,0.59462832292,3.474448621477273
"Cc1ccc([C@@H]2CCCN2S(=O)(=O)N[C@@H](C)c2nncn2C)o1
",1.44902,0.898693052463,3.573497327585674
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cccc(-n2cccn2)c1
",0.9805,0.864979779965,3.06139894064475
"COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)sc2C)cc1
",4.59604,0.490632503355,2.069857038761098
"Nc1cccc(CN(CCO)C2CCCCC2)[nH+]1
",1.2099,0.835393050303,3.4387633549859977
"NC(=O)CCOC1CC[NH+](Cc2ccccc2)CC1
",0.1259,0.786282132644,3.5087448875804608
"CN(C)C(=O)c1ccc(NC(=O)COc2ncnc3ccc(Br)cc23)cc1
",3.1116,0.66540068641,2.1372581480728385
"Cc1ccc2oc(Cc3nc4cc(C)ccc4o3)nc2c1
",4.17664,0.530181990081,2.3286996103438966
"CCNC(=O)c1ccc(N2CC[C@@H](CC(=O)[O-])C2)nn1
",-0.8074,0.7908111535660001,3.2236477124646425
"C=CCNC(=O)CC(=O)N/N=C/c1cc2c(cc1Br)OCO2
",1.3202,0.346973633971,2.6306332827450696
"CCc1ccc(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1
",4.20132,0.4687189994,2.596900161628509
"O=C(C1CCC(O)CC1)N1CC[C@@H](C2CC[NH+](Cc3cccc(F)c3F)CC2)C1
",2.1593,0.8063018481399999,3.9140350916064786
"C[NH2+][C@H](C)CC(C)(C)[C@@H]1CCO[C@]2(CCOC2)C1
",1.5701,0.835974298216,5.441489561826914
"CCc1ccc(CNc2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1
",5.6888,0.577928233274,2.1393379984443026
"Cn1c(-c2ccc(C(=O)NNC(=O)COc3ccccc3)s2)nc2ccccc21
",3.1418,0.492067753819,2.2195682182245218
"Cc1nn(-c2ccc(Cl)cc2)c(C)c1C[NH+]1CCC(c2nc[nH]n2)CC1
",2.2231400000000003,0.7407147968269999,3.889693489463662
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)[NH+]2CCc1ccncc1
",-0.41,0.82372927404,5.946333400768268
"Cc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O
",4.10262,0.366066438931,1.9222544040909764
"CSCC[C@](C)(O)CNC(=O)Cc1ccccc1Cl
",2.5028,0.8124195017839999,2.7742739079350014
"Cc1nc(-n2nc(C)c(Cc3ccc(Cl)cc3)c2C)sc1C(=O)N1CCN(CCO)CC1
",3.24836,0.584915895862,2.502706357780552
"CCN(Cc1cc(Cl)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.8556,0.615099183673,2.280229024085328
"C[C@@H](CCO)CNC(=O)N[C@H]1CC(=O)N(CC(F)(F)F)C1
",0.4673,0.680475956107,3.3635230500440105
"O=C(Cc1c(Cl)cccc1Cl)C[C@@H]1C[C@H]2CC[C@@H]1C2
",4.9313,0.736817904846,3.9252357970263567
"CCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)C1=O
",2.20114,0.786769615493,2.9439263756136937
"Cc1cc2cc(C(=O)N3CCC[C@@H](CNC(=O)[C@H]4C=c5ccccc5=[NH+]4)C3)ccc2o1
",0.27272,0.656523416151,3.9489915947527003
"COC(=O)c1ccccc1NC(=O)c1ccc(-n2nncc2C)cc1
",2.61462,0.738030052746,2.0714276175417563
"COc1ccc(-c2n[nH]cc2CN2CCN(c3ccccc3OC)CC2)cc1
",3.4161,0.697874934393,2.3178242425988724
"C#CCNC(=O)c1ccccc1NC(=O)c1nnn(-c2ccc(C)cc2)c1C
",2.4994400000000003,0.671964168333,2.256911147389051
"NNc1nc(-c2ccccc2)cc(C(F)(F)F)n1
",2.448,0.6376434686770001,2.1637089644534537
"O=C(C=C1CCSCC1)Nc1ccc2nccnc2c1
",3.0217,0.852420508858,2.7830224446743586
"CC[NH2+]Cc1c(C)nn(C)c1Oc1ccc(Cl)c(C)c1
",2.5659400000000003,0.918895916574,3.2191725786082213
"COc1cc(OC)c(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1Cl
",2.9830400000000004,0.6895613245960001,2.3912945772226357
"CCC(CC)(NC(=O)[C@H]1CCO[C@@H]1C)C(=O)[O-]
",-0.1637,0.749380762535,4.21269293452932
"c1ccc(-c2noc3nonc23)cc1
",1.8778,0.585118237123,2.5150355307470833
"Cn1cnnc1SCC[C@H]1CCC[C@@]1([NH3+])C(N)=O
",-0.4366,0.735279594807,4.330957778680679
"CCc1ccc(C[C@@H](O)c2cc(F)c(F)c(F)c2)nc1
",3.3374,0.8559463061499999,2.7730255795975096
"Cc1cnc([C@@H](C)NC(=O)c2cnc3sc(C)cn3c2=O)s1
",2.3203400000000003,0.7984575931769999,3.274877373881651
"CCOCCN(C)C(=O)c1cnn(-c2ccc(Br)cc2)c1
",2.7433,0.747513148697,2.240721325777672
"O=C([C@@H]1CCCN1C(=O)Nc1ccc(-n2cncn2)cc1)N1CCOCC1
",1.1224,0.8854283164569999,2.7372566861166803
"CN(C[C@H]1CCC[C@@H]1O)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",3.1252,0.790470638932,3.3451262978957743
"CC(=O)C[C@H]1CCCCC[NH+]1[C@@H](C)C(=O)N1CCCC1
",0.8039,0.841635799737,4.46088512404334
"C[C@@H]1C[NH2+]CC[C@H]1c1cc(Cl)ccc1Br
",2.7893,0.813642651161,4.383933976987185
"COC(=O)[C@@H]1CN(Cc2cccc3[nH]ccc23)C[C@@H](C)O1
",1.9302,0.882013981907,3.206096896197857
"Cc1c(N)cccc1Oc1ncccc1C(F)(F)F
",3.78332,0.817723494656,2.2623427305067665
"Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1Cl
",3.82542,0.6089906772020001,2.2387243883584493
"Cc1ccc2c(c1)C[C@H](Cn1cc(N)nn1)O2
",1.17242,0.85118514721,3.1032129808603868
"CCC(CC)(C(=O)[O-])n1nnnc1CC[C@@H]1CCCO1
",0.0499,0.7202713366410001,3.8266328772998084
"OC[C@H]([NH2+]Cc1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
",3.2949,0.78551894861,3.556878008728357
"COC(=O)c1ccc(CN2C[C@H](C)S[C@@H](C)C2)cc1F
",2.9381,0.7951249474300001,3.0601524977305505
"O=C1NN=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1
",3.4569,0.8814737791580001,2.662387301324058
"Cc1cc(F)ccc1S(=O)(=O)N1CCO[C@H](CC(=O)[O-])C1
",-0.33638,0.785729492797,3.1458657196916078
"CCCCS(=O)(=O)N1CCN(c2c(C)n[nH]c2C)CC1
",1.27844,0.8993698027879999,2.5585272639229064
"Cc1ccc(C(=O)[C@@H]2CSCCS2)cc1C
",3.33474,0.73784329268,3.0568546231907683
"CNC(=O)CCc1cc(C)nc([C@H]2CCCN2C(C)=O)n1
",1.1470200000000002,0.91369961963,3.0200872749059045
"CCOC(=O)c1cccc(S(=O)(=O)N(C(C)C)C2CCC2)c1
",2.8149,0.749575552958,2.1991262255048785
"CC[C@H](C)Nc1ncnc(N2CCC(C(=O)[O-])CC2)c1[N+](=O)[O-]
",0.5615,0.606277500379,3.3099065801569294
"CCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1
",2.5802,0.432910996872,2.3520580154999404
"COCCOc1ccc(-n2cc(C#N)c([O-])nc2=O)cc1
",0.20298,0.7460804272920001,2.7880809085677623
"Cc1ccc(C2(C[NH+]3CCC(NC(=O)[C@@H](C)N4C(=O)NC(C)(C)C4=O)CC3)CC2)cc1
",0.90902,0.599315166811,4.0553258695443795
"CCCCc1nnc(NC(=O)Cc2cn3ccsc3n2)s1
",2.7711,0.7531763321789999,2.5844267225759268
"O=C(NC[C@@H]1Cc2ccccc2O1)N1CCN(c2ncccn2)CC1
",1.3119,0.923276690505,2.69928715532885
"CC/[NH+]=C(/NCC1CC1)N[C@@H]1C[C@H]1c1ccccc1F
",0.7273,0.557143875354,3.970839961845384
"COc1nc(C)cc(C)c1CNC(=O)N(C)Cc1ccccn1
",2.4436400000000003,0.919962447337,2.3581650133584504
"O=C(c1ccc(F)cc1)N1CCC([C@H]2CC=CCN(Cc3ccccc3)C2=O)CC1
",4.2828,0.682142166148,2.762248191190705
"CCOc1ccccc1N1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)CC1
",2.76,0.763385965536,2.5076029880388924
"CCC(C)(C)[C@H]1CCC[NH+]1Cc1cc[nH]n1
",1.3932,0.801209670552,5.4095809818832485
"CCc1nn(C)c(Cl)c1CN1CCC[C@@H]1c1nc(-c2ccccn2)no1
",3.418,0.6689640644039999,3.13983656038302
"CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccccc4o3)ccc21
",4.1003,0.494470253843,2.7924826643331238
"COc1ccccc1CC(=O)NNC(=O)Nc1cccc(C#N)c1
",1.96228,0.752057229987,2.0058490935827784
"CC(=O)Nc1cc(C(=O)Nc2ccnn2C[C@H]2CCOC2)ccc1C
",2.43872,0.873627569439,2.782913787052664
"C[C@H]1CCCCN1C(=O)N[C@H](C)c1cccc(OCc2ccccn2)c1
",4.3056,0.835506844212,2.8224226113831943
"O=C([O-])[C@H]1CC[C@@]2(CC[NH+](C3CC3)C2)C1
",-1.0262,0.664381038165,6.231930243649905
"CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cc3ccccc3o2)c1
",3.7816,0.615952711971,2.2977962676750714
"COC(=O)[C@H]1c2ccsc2CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",2.42582,0.446223632131,3.020657370783886
"O=C(/C=C(/c1ccc(Cl)cc1)C(F)(F)F)N(Cc1ccccc1O)C[C@@H]1CCCO1
",5.1991,0.605669158721,3.0244501805806268
"CSCCC(=O)N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1
",2.2946,0.828236829289,2.8812511102536966
"CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)NC(=O)CS3)s1
",3.1321,0.859333311894,2.5552087633584493
"C[S@](=O)c1ccc(NC(=O)N2CCOCC2)cc1F
",1.4272,0.903598655895,2.8051775587109304
"C[C@H](NC(=O)N[C@H]1CCN(CC(F)(F)F)C1)c1ccc2c(c1)OCCO2
",2.4546,0.850809690388,3.1213963268731826
"Cc1ccc(C)c([N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])c1
",3.74484,0.614310821431,3.1416761603158303
"CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)c2oc3ccccc3c2C)C1
",3.11232,0.887505783952,3.069135171282989
"O=C(Cc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
",2.5634,0.353162020415,1.7768571040850212
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC3=NCCS3)c12
",1.80932,0.818879855619,3.4375809174320704
"CCCCNC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
",2.0102,0.7631815806929999,2.7809680120317264
"O=C(COc1ccc(F)c(F)c1)Nc1ccccc1C(F)(F)F
",4.0011,0.8298046097949999,1.8592166960507568
"COc1ccc(F)cc1[C@@H](C)NC(=O)CN1CCSC1=O
",2.1803,0.908021978093,2.6999809088581603
"CCOc1ccc(/C=N/NC2=NC=NC3=NC=N[C@H]32)cc1
",1.2582,0.6735708923579999,3.6271558724929664
"CNC(=O)NCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
",1.635,0.793027381417,2.4011511487500314
"CCCCc1cc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)[nH]n1
",2.1915,0.6771401717800001,3.9513270058009713
"Cc1cc2nnc(SCC(=O)N(C)CC(F)(F)F)n2c(C)n1
",1.85394,0.804526425813,2.7122013232884523
"Cc1ccc(C(=O)NC[C@H](O)COc2cccc(F)c2)c(=O)[nH]1
",0.99212,0.750637197119,2.6399325073547306
"CO[C@]1(C)C[C@H](N(C)C(=O)N[C@@H](C)c2cnn(C)c2)C1(C)C
",2.3261,0.929659273225,4.057216501677994
"CCOc1ccccc1-c1nc(CN2CCNC(=O)[C@H]2c2ccc(F)cc2)c(C)o1
",3.86092,0.648291104343,2.8893887315645266
"C/C(CC(=O)Nc1cccc2ccccc12)=N\NC(=O)C(=O)NCCO
",0.769,0.352807716605,2.250777645417296
"COC(=O)CSc1nnc(COc2ccccc2)o1
",1.9137,0.5942283021779999,2.0341118805874547
"O=C(Nc1ccc(F)c(F)c1F)N[C@H](CO)c1ccc(Cl)cc1
",3.6124,0.72304474537,2.5467857010360504
"C[C@@H](CCc1cccn1C)NC(=O)N1C[C@@H]2CCC[C@H](C1)C2O
",2.1486,0.896378370875,4.435645776636728
"O=C(CCSCc1cn2ccccc2n1)NNC(=O)c1cc2c(s1)CCCCC2
",3.7492,0.345857231703,2.6790652835121747
"COc1cc(C[NH+]2C[C@@H](C)CCC[C@@H]2C)ccc1OCC(=O)N1CCCC1
",2.2898,0.831132300272,3.9997620737067088
"C[C@H]1C[C@@H]1c1nc(=O)c(-c2ccc(Cl)cc2)c([O-])[nH]1
",2.2873,0.915789446239,3.5211419826038126
"COCc1nsc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)n1
",2.756,0.8127281966,3.2245170966288352
"CC(C)(CCl)C(=O)N1CCCSC[C@H]1C[NH+]1CCCC1
",1.2642,0.7984749704170001,4.696809250926182
"CCn1cc(Cl)c(C(=O)NCCN2CCOCC2)n1
",0.6184,0.877947376149,2.2741874050629782
"Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)CC(F)(F)F)C3)c2)c1
",4.7915199999999984,0.761483978035,2.586424402696995
"CC(C)(C)C[C@H](NC(=O)C1CCN(S(N)(=O)=O)CC1)c1ccccc1
",2.1956,0.8378627089239999,2.702681003928582
"CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)COC3=O)cc1
",3.6611,0.58901163817,2.7155715428788376
"COC[C@H](C)NC(=O)Nc1ccnn1Cc1ccc(Br)cc1
",2.8503,0.81917681954,2.6394090583790693
"O=C([C@@H]1CCC(=O)N(C2CCCC2)C1)N1CC(Oc2ccccc2Cl)C1
",3.1108,0.8004317252850001,2.8086714377218978
"O=C(NCc1ccccc1)c1ccc2c(=O)c(S(=O)(=O)c3ccccc3)c([O-])[nH]c2c1
",2.3645,0.501190520994,2.485501430875125
"CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
",-0.1295,0.831899817677,3.4362339741572656
"COC12CCC([NH3+])(CC1)CC2
",0.7201,0.6067393071530001,5.173367731169615
"O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1)c1ccc(Cl)cc1
",2.7001,0.606398001886,2.8671177921907636
"NC(=O)[C@H]1CCCN(C(=O)c2cc(F)cc(F)c2)C1
",1.3023,0.8883498490999999,2.438294322136185
"N#C[C@@H](C(=O)c1cccc(-n2cnnn2)c1)c1nnc2n1CCCCC2
",1.47028,0.6620444160419999,3.2233477425692545
"CC[C@H](CCO)CNc1cccc(F)c1N
",2.2284,0.653506790509,2.8339977001138443
"COC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc([C@H]3CCC[NH2+]3)s1)C2
",1.1756,0.8272023209739999,4.044739944998404
"Cc1c(-c2ccccc2)sc(NC(=O)c2ccccc2S(C)(=O)=O)c1C(=O)N1CCCCC1
",5.00542,0.531303780071,2.3299323605345967
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)N(C)CCn1cnnc1
",1.7592,0.835882560539,4.409266793933429
"COc1ccc(CNC(=O)c2cnc3sccn3c2=O)cc1
",1.6946,0.801448515403,2.1154046758680756
"N/C(=N/OCC(=O)Nc1ccc(F)cc1F)c1ccc(F)c(F)c1
",2.5186,0.379148161021,2.1996600767172922
"COc1ccc(F)c(NC(=O)N2CCC[C@@H](CCO)C2)c1
",2.4606,0.8964230821179999,2.4968064045197167
"C/C(=N/NC(=O)C1CC1)c1ccc(-n2ccnc2)cc1
",2.1225,0.6843669246009999,2.232078548427875
"CCC[C@@H](C)C(=O)NC1CCN(c2cccc(F)c2)CC1
",3.3469,0.885659176282,2.466039781312414
"CN1C(=O)C[C@@H](C(=O)NCC[NH+]2CCCCC2)[C@H]1c1cccnc1
",-0.214,0.810342387257,4.3806782871135646
"Cc1cc(C)c2c3ccccc3n(CCNC(=O)c3cccc4cccnc34)c2n1
",4.78454,0.455977816556,2.314635305947739
"CC(=O)N[C@@H](CC(=O)NCc1ccco1)c1ccc(Cl)cc1
",2.8167,0.8537219987160001,2.440973574508101
"Cn1ccnc(NC[C@@H](c2ccc(Cl)cc2)[NH+](C)C)c1=O
",0.7314,0.8708260594339999,3.667779317346224
"O=C(CCNC(=O)c1ccc(F)cc1F)NC[C@@H](O)c1ccco1
",1.5275,0.720595140433,2.6232412710058166
"C[C@H](C(=O)NC1CC1)N1CCN(C(=O)NCc2cscn2)CC1
",0.6374,0.8415463927619999,2.7925401219997
"Cc1c(C(=O)[O-])cnn1[C@H]1CCS(=O)(=O)C1
",-1.08538,0.692465870478,3.6338239970727
"CCC[C@H](C)NC(=O)[C@H](C)Nc1c(C)nn(-c2ccccc2)c1C
",3.5943400000000003,0.795945742059,2.8790111846508104
"CC(C)(C)NC(=O)CNC(=O)N1CCN(c2cccc(Cl)c2)CC1
",2.0863,0.878737062888,2.065950286507501
"CC1CCN(C2=NC(=O)/C(=C/c3ccccc3O)S2)CC1
",3.0944,0.7999009406659999,2.3804143896629384
"CC[C@H](C)N(C)C(=O)c1ccnc(OC(C)(C)C)c1
",3.1294,0.8276166903650001,2.8847040144438765
"COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccnc2Cl)c1
",2.5477,0.634886828302,1.9633168453218204
"C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cnccn1
",3.57716,0.474998888401,2.4896509721212805
"CCOC(=O)CC[C@H]1CCCN(C(=O)c2scnc2C2CC2)C1
",3.216,0.737061557622,3.047092074662423
"Cc1ccc(-c2ccc(C(=O)NCCS(=O)(=O)C(C)(C)C)c(F)c2)cc1
",3.74422,0.838258612325,2.1547246542988248
"O=S(=O)(N/N=C/[C@H]1C=CC=N1)c1ccccc1
",0.9599,0.646691789376,3.415113137846257
"CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCC2(CC1)OCCO2
",4.4433,0.621794761034,2.898134970790416
"Cc1nnc(NC[C@H](Cc2ccc(F)cc2)C(N)=O)s1
",1.7417200000000002,0.856531029373,2.7270331520250832
"Cc1ccc(-c2nc(CNC(=O)COc3ccc(F)cc3F)co2)cc1
",3.62342,0.712106051714,2.109923044557215
"O[C@H](CC[NH+]1CCc2ccccc2C1)c1ccccn1
",1.1463,0.884570203355,4.152999723047607
"C1CC[NH+](CCSc2nnnn2C[C@H]2CCCO2)CC1
",0.013,0.77148296962,4.2913165586184885
"C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O
",3.6092,0.737962100767,3.5853487007809357
"COc1ccc([C@@H]([NH3+])[C@@H](C)OC)cc1OC
",1.0217,0.826596361341,3.4277779049601724
"Cc1cc(NC(=O)c2cnns2)ccc1Br
",2.86132,0.920278358796,2.325019244579101
"CC(=O)c1cccc(N[C@H](C)c2cc(F)ccc2F)c1
",4.3405,0.805671377467,2.3460655795975107
"CS(=O)(=O)[C@H]1CCC[C@H]([C@H](O)c2ccc(Cl)c(F)c2)C1
",3.1159,0.918609307552,3.4805527064609247
"CC(C)N(C[C@H](C)O)C(=O)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1
",3.5142,0.8267918546870001,2.9966657471962077
"CN(CCCOc1ccc(C#N)cc1)Cc1nc2ccccc2n1C
",3.34588,0.610384014045,2.159074313099719
"Cc1nnc(C[NH2+]C[C@H]2CN3CCC[C@@H]3CO2)n1C
",-0.94988,0.801007128839,4.429334596912582
"CC[NH2+][C@H]1c2cc(F)c(F)cc2S(=O)(=O)[C@@H](C)[C@@H]1C
",1.4011,0.8459305292489999,4.898117546901696
"O=C(/C=C/SCc1ccco1)N[C@H]1CCc2c(O)cccc21
",3.5358,0.809151016121,3.2700446973368846
"CCN(CC1CC1)C(=O)Cc1ccc[nH]1
",1.8157,0.788789275992,2.5835419100127077
"CC(C)c1ccc([C@@H](O)CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1
",4.0805,0.7517926907220001,2.70117899354768
"Cc1ccc(-c2noc3c(NCc4ccco4)nc(C)nc23)cc1
",4.10674,0.586654691021,2.468563353440567
"CC(C)(C[S@@](=O)c1ccc(C(C)(C)C)cc1)C(=O)[O-]
",1.8678,0.8516989736630001,3.5069284665631857
"CN1CCN(C(=O)[C@H]2CC[NH2+]C2)C(C)(C)C1=O
",-1.3511,0.6509786570220001,4.459127512291687
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\CC(=O)[O-])c1nc2ccccc2s1
",2.14984,0.616293069262,3.653070556543149
"CC(=O)c1ccc(NC(=O)c2cnc3ccc(C)cn3c2=O)cc1C
",2.7662400000000003,0.742193335664,2.213562272965941
"N#C/C(=C/c1c[nH]nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1
",4.04908,0.42971197367,2.645406717033497
"O=C(NNc1cccnn1)N[C@H](c1ccc(Cl)cc1)C1CCC1
",3.2975,0.721735717483,2.924600186550535
"COCCS(=O)(=O)NC1(c2ccc(Cl)cc2)CCCC1
",2.6751,0.873796662168,2.4676432679189113
"CN(C)C(=O)[C@@H]1CCCN(C(=O)COCCc2ccccc2)C1
",1.5725,0.75504525698,2.4980601219997016
"Cc1ccc([C@H](O)C2(C#N)CCCCC2)cc1
",3.5025,0.824041325783,3.0888244604522233
"C[C@@H](c1ccccc1Cl)N(C(=O)c1cnc2ccccn2c1=O)C1CC1
",3.7137,0.686041981248,2.8651445730279086
"CCOC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1
",4.23112,0.7504317729440001,2.2328740395374727
"Cc1cc(C)n(-c2cccc(NC(=O)NC3CCCCCC3)c2)n1
",4.33344,0.790235582412,2.0345445096756367
"Cc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1C
",4.51584,0.677296219248,2.043939168594285
"Cc1[nH]c2ccccc2c1CC(=O)NCc1nnc2n1CCC2
",1.87292,0.777259934831,2.3641611277384715
"COc1ccc(OC)c(NCCSc2ccccc2)c1
",3.908,0.5977588583569999,1.8082386070625256
"CC1(C)CC[C@@H](SC2CCCCC2)[C@@H]1[NH3+]
",2.8514,0.767431858664,4.319542768195976
"O=C(CS(=O)(=O)Cc1noc(-c2ccsc2)n1)Nc1cc(F)cc(F)c1
",2.6298,0.681451458654,2.6510415021085496
"CN(CCc1ccccn1)C(=O)NC1(CC(=O)[O-])CCC1
",0.3282,0.836417693826,2.931494814066124
"Clc1ccc(N[C@@H]2C[NH+]3CCC2CC3)cc1Br
",2.1915,0.85749706665,5.087054341398444
"CCC(=O)Nc1ccc2c(c1)CCC(=O)N2CCC(C)C
",3.3604,0.885797829156,2.105555026267714
"CN(c1ccccc1)c1ccccc1C(=O)NCC(=O)OC(C)(C)C
",3.526,0.8265568655259999,2.050898058919117
"Cc1ccc2nc3c([n+]([O-])c2c1)C(=O)C(=O)c1ccccc1-3
",2.22262,0.362256736316,2.633317649990728
"CC(=O)CC(=O)Nc1ccc(C2=NCCO2)cc1
",1.381,0.824663418518,2.314384656761145
"COc1cncc(N2CCN(C(=O)Cc3cc(F)ccc3F)CC2)n1
",1.6547,0.84802718683,2.3278096327096875
"O=C(Nc1nc[nH]n1)c1ccccc1O
",0.7626,0.684383578734,2.6589467145105363
"CCc1onc(C)c1NC(=O)CCc1cc(OC)cc(OC)c1
",3.1339200000000003,0.837398802282,2.359884965281525
"Cn1nc(C(F)(F)F)cc1N=C=S
",2.1732,0.523179349262,3.3529379400540744
"COCCCn1ccc2nc(N3CCN(c4ccc(Cl)cc4)CC3)ncc2c1=O
",2.8080000000000003,0.575177675147,2.3463363500926544
"COc1ccc2oc(C[NH+]3CC[C@H](CNc4cccc[nH+]4)C3)cc2c1
",1.7724,0.724926440666,4.977249896557714
"C#Cc1cc(F)c(NC(=O)c2nn(-c3ccc(C)cc3)cc2O)c(F)c1
",3.39812,0.6953657551369999,2.547173720232891
"C[C@H](C(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)[C@H](C)c1ccc(F)cc1
",3.6069,0.851299837413,2.989115797820629
"O=S(=O)(NCc1ccccc1)c1cccnc1
",1.5601,0.901070308125,1.673417602248719
"CCOC(=O)CCSc1ccc2c(c1)OCCO2
",2.5031,0.605474394165,2.115654183388365
"CC[NH+](C[C@@H]1Cc2ccccc2S1)CC(C)(C)O
",1.3791,0.8504376453679999,4.525471317142216
"CCc1ccc(CNC(=O)C[NH+](C)[C@@H](C)c2ccccn2)s1
",1.5976,0.821623382024,3.9587924890318464
"[NH3+]CC(=O)NCC(=O)N1CCC(CC(=O)[O-])CC1
",-3.2769,0.551893753668,3.317676022538225
"CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
",2.7412,0.33960600790299994,2.1545191094798093
"Cc1ccc([C@H](C)NC(=O)CCCSc2ccccc2)o1
",4.33772,0.585448268698,2.515578229813066
"COc1cccc(C(=O)Nc2ccc(F)cn2)c1F
",2.6207,0.923813718545,1.9813839217538332
"COc1cc(CN2CCO[C@H](C)[C@H]2C)cc2c1OCO2
",2.0331,0.850497183478,3.320500690590322
"CCn1nc(C(=O)Nc2cccc(OC)c2)ccc1=O
",1.5241,0.925001000171,1.8800916195672617
"COc1cc(C(=O)N(CCC(F)(F)F)C2CCC2)ccc1[N+](=O)[O-]
",3.5505,0.569308364714,2.37502751552848
"NC(=S)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1O
",2.7869,0.8317424101299999,2.6883159221207595
"Cn1nc(C2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)n(C2CC2)c1=O
",1.8128,0.770928221002,2.7392258619379213
"CC[C@@H](C)n1nccc1NC(C)=O
",1.8125,0.777989818205,2.817100623125988
"Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N[C@@H]1CCN(c2ccccc2)C1=O
",1.82612,0.6763229286110001,3.2144730509010153
"C[C@@H]1CCC[C@@H](C[NH2+]C2(CO)CCOCC2)C1
",0.9176,0.781337686547,4.504132118202789
"C[C@H](CC1CCOCC1)[NH2+]C[C@H](O)C1CCOCC1
",0.5425,0.756509863634,4.2401231283811125
"C[C@H]1C[NH+]([C@]2(C[NH3+])CCCSC2)C[C@@H]1C
",-0.3352,0.6925146661839999,6.187040359543732
"N#C/C(=C/C=C/c1ccccc1)c1nc(-c2cc3ccccc3oc2=O)cs1
",5.53688,0.256941539199,2.5987289330303924
"CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",2.5102,0.7588278997229999,1.9851258878579292
"CNC(=O)Nc1ccc(N[C@H]2CS[C@@H](C)C2)cc1
",2.7438,0.783290772704,3.251415896327737
"CC(C)NC(=O)Cc1ccc(N[C@H]2CC(=O)N([C@@H](C)c3cccnc3)C2=O)cc1
",2.4493,0.7038406535330001,3.1411524707911846
"O=C([O-])C1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)F)n2)CC1
",2.1866,0.848025884279,2.7077982691436766
"C[C@@H](Cn1ccnc1)[NH2+][C@@H]1CCCC[C@H]1C
",1.4137,0.829615968858,4.507732209160294
"NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
",2.2943,0.464658747472,3.329487030902122
"CC(C)[NH+](CCc1nccs1)[C@H]1CC[C@H](C)C1
",2.1675,0.8538269117120001,4.819793877525426
"C[C@H]1CCC[C@@H]([NH+]2CCC(NCc3cccc(OCC(F)F)n3)CC2)C1
",2.4411,0.776277244599,4.4913992267678085
"Cc1ccc([C@H]2NC(=S)N[C@H](c3ccc(C)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1
",2.60034,0.554910214512,4.069049959789703
"CCCC[C@H](NC(=O)N1CCC(C)(C)C1)C(=O)[O-]
",0.7366,0.800477167745,3.309880996911273
"COc1ccc(NC(=O)Cc2c(C)nc3nc(-c4cccnc4)nn3c2C)c(OC)c1
",3.0015400000000003,0.507939847232,2.388737270035964
"CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
",1.1395,0.79048421119,2.1036583356175065
"CCc1ccc([C@@H](O)[C@]2(C)CCCO2)s1
",2.9130000000000003,0.851078013944,3.8722262846794933
"O=C(CCl)NCCCOCc1ccccc1
",1.9483,0.5887435932339999,1.7701381074553557
"CSc1nc(C)cc(C(=O)NNC(=O)c2ccoc2C)n1
",1.48314,0.511285925027,2.4972197477531246
"CC(C)CCN1C(=O)CCc2cc(NC(=O)NCc3cccs3)ccc21
",4.3951,0.757080992361,2.2888845830187545
"CCC1=NO[C@](CC)(C[NH2+]C)C1
",0.5147,0.670624208392,5.099104772187337
"C[C@@H](C(=O)NCCOc1cccc(F)c1)n1cccn1
",1.7784,0.824749406608,2.5623557084160598
"O=C1NCc2cccc([N-]S(=O)(=O)c3ccc(Br)cc3Cl)c21
",3.74,0.827765565601,3.406319826291422
"CC(C)(CC(=O)[O-])Nc1ccc2nnnn2n1
",-1.1502,0.750318781021,3.4573471055721425
"Cc1cccc(C)c1OC[C@H](O)CN1CCO[C@H](c2ccccc2)C1
",3.1166400000000003,0.865174754616,2.869197973480791
"O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2)cs1
",1.2072,0.8388306121269999,4.537175644706611
"O=C(Oc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1)c1cccs1
",4.9617,0.237705970383,2.414110108765225
"S=c1sc(C2CC2)nn1CN1CCc2ccccc2CC1
",3.60979,0.786561169038,2.576069093319937
"O=C1[C@@H]2[C@H]3CCC[NH+]3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1
",1.2623,0.408205668616,5.1395696215388025
"CCc1cc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)n[nH]1
",-0.2325,0.7151328544059999,4.369652240219141
"c1csc([C@@H]2CCC[NH+]2CCCCN2CCOCC2)n1
",0.9753,0.8050840139550001,4.448144455772509
"Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1C
",3.16272,0.6907539323,2.3727619895103818
"O[C@@H]1CCOc2c(Cl)cccc21
",2.1559,0.672044099566,2.8113419173950707
"C[C@@H]1CCCC[C@H]1OCCNC(=O)CN1CCc2ccc([N+](=O)[O-])cc2C1
",2.6644,0.448166082474,3.112704042798513
"CC(C)(C)n1ncc2c1N=C(O)C[C@H]2c1c(F)cccc1Cl
",4.5542,0.8002317448880001,3.5652025819522684
"COc1ccc(/C=C/C(=O)N2CCC(C3[NH+]=c4ccccc4=[NH+]3)CC2)cc1
",-1.6127,0.681163099322,3.4573203143209823
"O=C(NCCc1cccs1)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.6492,0.815018105743,3.031616958876585
"CC/[NH+]=C(/NCc1cccc(CO)c1)N1CC[C@H]([N+]2=CCCC2)C1
",-0.3236,0.407911650576,4.384425984799487
"C/[NH+]=C(/NC[C@@H]1CCO[C@@H]1c1ccccc1)N1CC[C@H](c2ccccc2)C1
",1.9097,0.64687999444,3.8760421036767387
"Cc1ccccc1NC(=O)CSCc1cccc(Br)c1
",4.62942,0.814199357945,1.751425107132329
"CC[NH+]1CCN(c2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)cc2)CC1
",0.856,0.61190697092,3.495179850910297
"COc1ccc([C@H](C)[NH2+][C@H](CO)CC(C)(C)C)c(F)c1
",2.2558,0.843312745617,4.010733613972799
"COc1cc(C[NH+]2CCC[C@H]2CN2CCOCC2)ccc1F
",0.7138,0.88273934265,4.144534036798598
"O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccsc1
",2.8755,0.664844412518,2.463885928124478
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
",2.4335,0.8621908573999999,3.5426165682063573
"C#CCN(Cc1ccc(F)cc1)S(=O)(=O)c1cnn(CC)c1
",1.8662,0.768231110392,2.5051099902258493
"C[C@@H]1CN(CC(=O)N(C)c2nc3ccccc3s2)C(C)(C)CO1
",2.7584,0.8615919169740001,3.2344712092778085
"CS[C@@H](C)C[NH2+][C@@H](C)c1ccc(NC(=O)NC2CC2)cc1
",2.3464,0.72475617984,3.812201697258864
"CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(F)cc1
",4.7271800000000015,0.558728834649,2.837352894464916
"CN(C[C@@H](O)C1CC1)C(=O)CSc1ccc2c(c1)CCC2
",2.4967,0.820120732793,2.957460902564044
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C2SCCS2)cc1
",5.0679,0.733700193265,3.1234268548982618
"CC(C)NC(=O)C(=O)N1CCN(C(=O)NC2CCCC2)CC1
",0.3074,0.736862428931,2.1795778338576266
"CC(C)c1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2
",2.22128,0.828033840705,3.1022856182996077
"Cc1ccc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N([C@@H]2CCS(=O)(=O)C2)C3=O)c1
",2.52862,0.575293786973,3.565953822869411
"CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O
",2.0869,0.855428538855,4.161634395666656
"COc1cc(CN2CC[NH+](Cc3ccccn3)CC2)cc(OC)c1O
",0.7051,0.822186130446,3.269408928484335
"C[C@@H]1CCC[C@@H]1[NH2+][C@@H](c1cccc(F)c1)c1ccccn1
",3.0621,0.908153212519,4.04365379757984
"CC[C@@](C[C@@H]1CCOC1)(C(=O)[O-])c1ccccc1
",1.5109,0.799723549174,3.614790556961221
"CC(C)(C)OC(=O)NCC1CCC(C(=O)[O-])CC1
",1.0674,0.8298300173600001,2.622718310607299
"CC(C)(C)OC(=O)N1CCC[C@H]1CCC(=O)NNc1cccnc1Cl
",3.3578,0.603085734958,2.9301081532498467
"CCCCCNC(=O)[C@H](C)Nc1ccc(Br)cc1
",3.5559,0.737752762876,2.220259419988196
"COc1ccc(NC(=S)NNC(=O)c2ccc(C)nc2)cc1F
",2.16912,0.591916685637,2.062887128743064
"C[NH2+]Cc1n[nH]c(=O)n1-c1ccc(C)cc1C
",-0.12936,0.7995724675110001,3.2405192823315545
"CCCNc1ncc(C[NH+]2CCCC[C@H]2CC)s1
",2.3124,0.830172157259,4.674577991698429
"COc1cc(OC)cc([C@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)c1
",1.4272,0.848139319974,2.7275052961069903
"COC[C@H]1CCCN(C(=O)N[C@@H](c2ccc(OC)cc2)C2CCOCC2)C1
",3.2309,0.815095691551,3.079537639970572
"c1csc(CN2CCNc3ccccc32)c1
",3.1802,0.8397789615360001,2.2061513599637155
"Cc1cc(O)nc([C@@H]2CCCN(C(=O)c3ccccn3)C2)n1
",1.90542,0.921349386831,2.893898955578644
"Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",3.8501,0.401388788815,2.489696528213175
"O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)N1CCNC1=O
",1.5764,0.746082159039,2.0597310062011243
"NC(=O)C[C@H]1CCCCN1C(=O)[C@@H]1CCCS1
",1.1385,0.833807737941,3.3830806268370117
"C[NH2+]CCCc1ccc(F)cc1C
",1.2599200000000002,0.6829927751520001,3.1705397500088264
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1
",4.2141,0.456857123559,3.132583531092221
"CCOc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc1
",3.42992,0.603220995804,2.2831898066393848
"COC(=O)C1=C(C#N)N[C@@H](C)[C@H](C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
",2.18858,0.463283021138,3.8081090711167658
"Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)c(C)c1
",4.46896,0.742569565276,1.8880090383744448
"C[C@H](CO)NC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1
",2.0598,0.721562384902,2.7388449246831343
"O=C(Cc1ccc(F)cc1)[C@@H]1CSCCS1
",2.7859,0.8225738644730001,3.0806127502810687
"Cc1ccccc1[C@@H](C)CC(=O)N1CC[C@H](C)[C@H](O)C1
",2.71792,0.916748406837,3.170091727439945
"CC(C)=C1Oc2c(ccc(OC(=O)Cc3ccccc3)c2C)C1=O
",4.01212,0.469248218992,2.489057373450409
"C=CCNC(=O)NC(=O)[C@@H](C)Nc1ccc2c(c1)oc(=O)n2C
",0.9437,0.7221576603859999,2.989027459277807
"C[NH2+][C@H](Cc1ccc(C)cn1)c1ccc2c(c1)CCC2
",2.3557200000000003,0.905966642391,3.4919963198916983
"Cc1nc(C[C@H]([NH3+])Cc2ccccc2Cl)sc1C
",2.80904,0.913838473341,3.3594628046035817
"CC(C)[NH+](CCC(N)=[NH2+])[C@@H]1CCOC2(CCCCC2)C1
",-0.332,0.494741643404,5.523090603614943
"Cc1nc(Cl)sc1C(=O)Nc1cccc(Oc2cccnn2)c1
",3.93952,0.7476179854780001,2.4163649477990092
"NC(=O)NC[C@H]1CCCC[NH+]1Cc1c[nH]cn1
",-0.9846,0.57007482405,5.041020972205928
"O=C(Nc1cc(F)cc(F)c1F)c1nnn[n-]1
",0.4984,0.7907823156939999,3.618666581840556
"CCOc1ccc(Br)cc1[C@H]([NH3+])c1ccc(OC)cc1
",3.1877,0.897489126497,2.8979021080690366
"CCN(C(=O)CN1CCN(CCO)CC1)c1cccc2ccccc12
",1.8026,0.876507711929,2.103864697715103
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cn3)CC2)cc1
",3.1116200000000003,0.538837690383,2.115963013838277
"CC[C@@H]1CC[C@@H](N2CCN(S(=O)(=O)CCCOC)CC2)C1
",1.5490000000000002,0.674571079663,3.077739021360829
"COc1ccc(-n2ncc(C(=O)OCc3nc4ccccc4c(=O)[nH]3)c2C(F)(F)F)nn1
",2.2832,0.464055267151,2.7589186654728604
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN1CCCCCC1=O
",2.3672,0.714240195269,2.4447089565895532
"Fc1ccc2c(c1)N(c1nc(C3CC3)ns1)CC2
",3.2488,0.8172460687980001,2.6436399822049332
"COc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccc(C)cc2)cn1
",2.60462,0.852050974426,2.4527165867348657
"CSC1=[NH+]C(C)(C)C[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1
",2.6828,0.720454876091,4.660592135525004
"COc1ccc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)C2CC2)CC3)cc1OC
",2.2629,0.7670542234909999,2.458902219218876
"CSc1ncc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1-c1ccccc1
",1.5111,0.852788813677,2.8561237906387547
"COc1ccc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2OC)cc1
",2.446,0.485908077349,1.948085521890928
"CC(C)c1c(C(=O)Nc2nnc(C3CC3)s2)cnn1-c1ccccc1
",3.9769,0.726781092919,2.3225948981484734
"COc1ccc2c(CC(=O)N3CCC[C@H]3C(=O)N(C)C)coc2c1
",2.0631,0.8645955841609999,2.7367879989047843
"Cc1ccccc1[C@H](C)NC(=O)c1cc[nH+]cc1[O-]
",1.37372,0.910658020897,3.889720664661581
"N#Cc1ccccc1N1CCCN(C(=O)c2ccc(O)c(Cl)c2)CC1
",3.26978,0.882410226255,2.0763732296761006
"Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1
",4.10652,0.7007796357289999,3.2693729970892726
"CCC[NH+]1CCC(NC(=O)NC[C@H](c2cnn(C)c2)[NH+](C)C)CC1
",-1.6378,0.511106531204,5.021752637251512
"Cc1cc2c(cc1C)O[C@H](C(=O)NCc1cn3cc(Cl)ccc3n1)C2
",3.22444,0.7722610333200001,3.0052479148966507
"ClCc1csc(-c2ncc(Cl)cc2Cl)n1
",4.2507,0.7370136475040001,2.5854539979247964
"NC(=O)c1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1F
",3.1211,0.8735412968009999,1.9562656398109135
"O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccccc1
",3.7449,0.609624460539,1.9531013560262205
"CC[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
",2.33972,0.657193102509,2.63794075980192
"Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NC3CCCC3)n2)cc1
",2.06682,0.846467758988,2.3636321679209544
"CN(C(=O)[C@@H](C[NH3+])c1ccccc1)C1CCC(C)(C)CC1
",2.4393,0.908815414809,3.3454838266300424
"CS(=O)(=O)NCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
",0.5272,0.458672972244,2.0596661582361406
"Cc1ccc(CNC(=O)Nc2ccccn2)c(OC[C@@H]2CCOC2)c1
",3.12702,0.835434180157,2.685958732807276
"CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cccc2c1C(=O)c1ccccc1C2=O
",1.6916,0.511175186468,2.7396329884496464
"C[C@@](O)(C#Cc1ccccc1)C[NH2+]Cc1ccccc1
",1.5527,0.817014798134,3.4870093172391785
"Cc1nn2c(=O)cc(CSCC(=O)[O-])nc2s1
",-0.55748,0.770167605949,3.1988511972251725
"O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccc(F)c(F)c1
",1.5455,0.931448980407,3.019581967869617
"C[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccccc1
",3.1238,0.825770151129,2.376406569539439
"COC(=O)NCCC(=O)N(C)c1ccc2nc(C)sc2c1
",2.31362,0.942028387737,2.353570676135087
"CC[C@@H]1CN(S(=O)(=O)C[C@@H](C)CCl)CCO1
",1.3019,0.715140211436,3.5093188709709064
"CCC[NH2+]Cc1ccc(O[C@H]2CCC[C@H](CC)C2)cn1
",2.9026,0.77186767617,4.066544694499299
"Cc1nc(COc2ccc(/C=C3/SC(NC4CCCCC4)=NC3=O)cc2)no1
",3.84962,0.7410069321799999,2.578473023086678
"CCn1nc(C)cc1C(=O)Nc1nnc(-c2cc(Cl)sc2Cl)o1
",3.88202,0.726807533579,2.75406549412768
"Cc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(C(=O)c1ccccc1F)C1CC1
",5.00522,0.460008810237,2.9702308723035173
"COc1ccc(C[C@H](C)CNC(=O)Cc2ccc(Cl)nc2)cc1
",3.2811,0.778186163319,2.468876690047038
"C[C@@H](CCC[NH3+])NS(=O)(=O)c1cn[nH]c1
",-0.9014,0.621616012558,3.8561517619559216
"Cc1nc(C)c(C[NH2+]Cc2nnc3n2CCC[C@@H]3C(F)(F)F)s1
",2.05474,0.925963974872,4.339826978508577
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2cc3occc3[nH]2)cc1
",2.6214,0.673254993932,3.1523874274377452
"CC(C)N(C[C@@H]1CCC[NH+]1C)C(=O)CCl
",0.1393,0.704921084897,4.9393290868772946
"CC(=O)N[C@H](C(=O)N[C@H](C)c1ccc(C)cc1)C(C)C
",2.33292,0.867962223979,2.479787895540289
"Brc1cc([C@@H]2CCCS2)ccn1
",3.4122,0.6877224571289999,3.530601555404119
"O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)s1
",4.4434,0.396580656383,2.2945470202158287
"CCN(Cc1ccccn1)C(=O)CC(N)=S
",1.1063,0.789449186407,2.364332391432248
"O=C(c1ccccc1NCCOc1ccc(F)cc1Cl)N1CCOCC1
",3.4424,0.7657862548569999,2.0148541048482755
"O=C(NCCc1ccc2c(c1)CCO2)c1cnn(C2CCCCC2)c1
",3.2957,0.8935485091869999,2.3863375147629236
"O=C(Cc1ccccc1)Oc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
",3.2903,0.356582253968,2.8802506577220512
"O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1
",4.1197,0.579337035592,2.796294466829448
"Cc1cc([C@@H](OC(=O)Cc2ccon2)C2CC2)ccc1F
",3.35912,0.7770220073999999,3.1352079690568733
"C[C@H]1CCCN(C(=O)C2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)C1
",1.6456,0.8264475730940001,3.7583442526907116
"COc1cccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1
",0.4692,0.6813522766150001,2.311708507942045
"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc3cnccc23)c1
",4.3122,0.5029768985149999,2.074357753668423
"COc1ccc(C(=O)N2N=C(c3ccc(OC)cc3)C[C@@]2(O)C(F)(F)F)cc1
",3.2049,0.85165777984,2.750020705492112
"CC(C)(NC(=O)CSCC(=O)c1ccccc1)c1cccc(F)c1
",3.7931,0.753263696556,2.152139118570961
"O=C(NC[C@@H](c1cccs1)N1CCOCC1)C(c1ccccc1)c1ccccc1
",4.0697,0.6194086720499999,2.6438611945872736
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)cc1
",4.5654,0.7177927892929999,3.0109744683729383
"Cc1noc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2)n1
",2.6171,0.847700372547,2.6718923621720503
"CC(C)COc1ccc([C@@]2(C[NH2+]C(C)C)CC[C@@H]2C)cc1
",3.3609,0.80297592602,3.901623978425972
"O=C(CCCn1cc[nH+]c1)Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1
",1.4144,0.49972103503,3.3459473900227965
"CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@H]1C(=O)NC1CCCCCC1
",3.3679,0.6834731057719999,2.8427361573558714
"C[C@H](C(=O)NCc1ccccc1)[NH+]1CCC([C@@H](O)c2nccn2C)CC1
",0.4533,0.7177825869419999,4.089209646726228
"O=S(=O)(NCCN1CCO[C@@H](c2ccccc2)C1)c1ccccc1Cl
",2.6918,0.833041775856,2.5483081532498466
"C[C@H](NC(=O)c1ccc(Cl)cc1Cl)[C@H]1CCCO1
",3.2907,0.910595504003,2.7636147017576023
"COCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
",2.32948,0.912177890422,2.77425511229589
"Cc1cccc2[nH]c(CCC(=O)NNC(=S)Nc3ccccc3)nc12
",2.82172,0.425429317807,2.1963108515612597
"C[C@@](NC(=O)c1ccc[nH]c1=O)(C(=O)[O-])C(F)(F)F
",-0.8244,0.787983704102,3.6100427522774714
"CC(C)(C)OC(=O)N1CCC(O)(C[NH2+]Cc2ccccc2)CC1
",1.5119999999999998,0.891758376696,3.0629602056661422
"CCn1nc(C)c(CCC(=O)Nc2ccon2)c1C
",2.07914,0.898773239826,2.427478261376475
"CC[C@@](C)(CO)NC(=O)Nc1ccc(Oc2ccc(C)cn2)cc1
",3.46482,0.741254385479,2.708328986275623
"O=c1cc(CNc2ccccc2OC[C@@H]2CCCCO2)nc2ccc(Cl)cn12
",3.9079,0.6579086554779999,2.844786225338119
"C[C@@H](NC(=O)Nc1cc(C(=O)N(C)C)ccc1F)[C@H]1CCCO1
",2.2165,0.894777922564,2.9463186531351244
"CC(C)C[C@H](Nc1ncnc2scc(-c3ccccc3)c12)C(=O)[O-]
",2.9348,0.739608795838,3.0763408522849414
"Cc1nccn1-c1ccc(NC(=O)C(=O)NCCC[NH+]2CCC[C@H](C)C2)cn1
",0.33532,0.5048867779439999,4.1968554358129655
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC[C@H]2CC[NH+](C3CC3)C2)C1=O
",-1.1097,0.566865593419,4.590803980793769
"Cc1nn(C)cc1[C@H](C)NC(=O)CCCn1cc[nH+]c1C
",1.31014,0.881246307448,3.867643773579645
"Cc1onc(C(C)C)c1C(=O)NCC1CCC(c2nnc(-c3ccncc3)o2)CC1
",4.25522,0.621870273678,2.747952208051249
"COCCCN(C)C(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-0.7292,0.640314558019,4.044781401463668
"CCN(CC)C(=O)CCC(=O)Nc1ccc(OC)c(Cl)c1
",2.9357,0.834276572346,1.8569027297439116
"CCn1nc(-c2nn3c(-c4cccc(Cl)c4Cl)nnc3s2)cc1C
",4.35142,0.508707366055,2.695183935211737
"O[C@@H](COC[C@@H]1CCCO1)C[NH+]1CCC(c2ccc(F)cc2)CC1
",1.1445,0.793667859217,4.159957837997463
"COCCOc1ccc(NC(=O)c2ccncc2)cn1
",1.7541,0.817742402314,1.9817905964524467
"O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1N=NC=C1Cl
",3.7707,0.843326493008,3.012091095641445
"C[C@@H]1CCC[NH+](CCCNC(=O)NNc2cccc(F)c2F)C1
",1.2958,0.475509749367,4.309844942230644
"Fc1ccc(Oc2ccnc(NC3CCN(c4cccc[nH+]4)CC3)n2)cc1
",3.303,0.73747250591,3.1199884618380214
"Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@H](c2ccc(C(=O)N3CCCCC3)cn2)C1
",3.04304,0.7328251943140001,3.0151494286999103
"COC(=O)c1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)Nc2ccc(Br)cc2)c1
",4.3953,0.4933693054110001,2.866430373647137
"O=C1/C(=C\c2ccc(Cl)cc2)C([O-])=NC(=S)N1c1cccc(Cl)c1Cl
",4.1207,0.531636755961,2.8166706341699523
"C[C@@H](C[C@H]1CCCCC[NH2+]1)[NH2+]CC[NH+](C)C1CCCC1
",-0.7083,0.577152304034,6.226020610970208
"CC(C)C[C@H]([NH2+][C@H](C)c1ccc2[nH]c(=O)[nH]c2c1)c1cccs1
",3.3295,0.626011308429,4.053803995485082
"COc1ccc(F)c(NC2=[NH+]CCCCC2)c1
",1.2993,0.822158724977,3.291027021400996
"CC[C@H]1C(=O)NCCN1C(=O)[C@H](C)C[NH2+]C
",-1.4473,0.654373387329,4.276353933582714
"CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
",4.2113,0.557586774958,3.018747919423366
"O=C(NNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1ccncc1
",3.0706,0.518902010492,2.2336041675519684
"Cc1nsnc1COc1cccc(C(=O)NCCc2ccco2)c1
",2.99102,0.7062144301109999,2.385929507286722
"CCOCCN(C)C(=O)c1ccc(Cl)cc1F
",2.5876,0.7590502639480001,2.0062277858539317
"CN(C[C@@H]1CCCN(c2c([N+](=O)[O-])ncn2C)C1)C(=O)OC(C)(C)C
",2.4116,0.609457795304,3.217428245098297
"CSc1ccc(CNC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)cc1
",3.24344,0.791350832366,2.857692758497036
"C[C@H]1COc2ccccc2N1Cc1cc(=O)n2nccc2[nH]1
",1.8101,0.788641826324,3.3874016684907318
"Cc1c(NC(=O)C[C@H](C)n2cccc2)cccc1N1CCOC1=O
",3.34292,0.898949601295,3.027244019705757
"COc1ccccc1NCc1n[nH]c(=S)n1-c1cc(C)cc(C)c1
",4.16743,0.6580273983630001,2.2900861976551763
"COc1cc(Br)ccc1[C@H]([NH3+])CO
",0.733,0.841017696256,3.4773208429062064
"Fc1ccc2ncnc(-n3ccnc3)c2c1
",1.9546,0.624954130386,2.2935363640553685
"COc1cccc(C(=O)N(C)[C@@H](C)Cc2cccs2)c1F
",3.599,0.8232735844779999,2.7338466913515287
"Cc1ccc(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)cc1
",4.5133199999999984,0.653696637009,2.366161999403694
"C[C@@H](C(=O)NC(C)(C)C)[S@@](=O)Cc1ccccc1Cl
",2.8919,0.921748456918,3.1145574500594337
"CC(C)C[C@H](CNC(=O)c1cc(F)ccc1Br)C(=O)[O-]
",1.7302,0.8603560512200001,3.0294217690684158
"CC(C)(C(=O)NCc1cn(-c2ccccc2)nn1)c1cccc(C#N)c1
",2.73298,0.766628586741,2.4096062046403777
"O=S(=O)(CCNC(=S)Nc1ccccc1)c1ccc(F)cc1
",2.5860000000000003,0.646557632342,1.873608220710329
"O=C(C[C@@H](O)c1ccccc1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",3.1488,0.8256454955670001,2.9821149190755016
"Cc1cc(F)cc([C@@H](O)c2ccc(C)c(C)c2)c1
",3.83266,0.824231341263,2.448362766926973
"NS(=O)(=O)c1ccc(CNC(=O)NCCc2cccc(F)c2)cc1
",1.515,0.7421857633069999,1.8708534698912815
"CC(C)C[NH+](Cc1nnsc1Cl)C(C)C
",1.6408,0.866215224454,4.678517728184813
"Cc1cccc(Cn2nc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)cc2C)c1
",4.76754,0.482153189978,2.6832212060468112
"COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)s2)cc1
",2.7230000000000003,0.8471904721019999,2.84569857121892
"CCC[C@H](NC(=O)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C(=O)OC
",2.1508,0.630611119754,2.9172307650703915
"CCn1cc(C[NH2+]CCc2ccc(OC)cc2)cn1
",1.2177,0.769876644673,3.0416839085594827
"OC1=N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccnc1
",4.4669,0.8507745758849999,2.6432615271156497
"N#Cc1cc(N)ccc1N1CCN(C(=O)c2cncc(Br)c2)CC1
",2.26038,0.802381864229,2.314805654668751
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCCO2
",2.3999,0.862298453564,2.0160310849777687
"COc1c(/C=N/NC(=O)Cc2nc3cc(C)c(C)cc3[nH]c2=O)cccc1[N+](=O)[O-]
",2.14954,0.364433613807,2.6598045239337416
"CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccccc3)oc2c1
",2.9130000000000003,0.620672391122,2.1734971733380717
"CCC1(CC)[C@@H](NC(=O)c2cncc(C(=O)OC)c2)[C@H](C)[C@@H]1OC
",2.4377,0.808422697746,3.80722805825477
"CC(C)(C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1CCCC1
",2.9773,0.888788704672,3.208115814059654
"CC(C)COC[C@@H](O)CNC(=O)[C@@]1(C)CC1(Cl)Cl
",1.72,0.7091240182699999,3.4537227820251597
"C[C@@]12CCC[C@@H]1[C@@H]1CCc3cc(O)ccc3[C@@H]1CC2
",4.6384,0.684992785274,3.517152026451312
"Cc1cc(Sc2n[nH]c(=O)n2C(C)C)c([C@@H](C)[NH3+])cc1F
",2.05392,0.911001341378,3.7338876254174633
"Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccccc3)[C@@H]4C2=O)no1
",1.90812,0.8592703298450001,4.8049666113831915
"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnnn1-c1ccccc1
",3.7198,0.565628895875,2.123288325222497
"O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccccc1Cl
",4.3379,0.584708079519,2.1314028512014005
"NS(=O)(=O)c1ccc(CNC(=O)NC2CCCCCC2)cc1
",1.856,0.7411510746359999,1.8820990395688924
"Cc1cc(C)c(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c(C)c1
",3.978380000000001,0.804576113225,2.205951897490417
"O=C(NCCc1ccccc1F)c1ccc(Cl)nc1
",2.8466,0.8677501414450001,1.8165002255757996
"COCCCC(=O)Nc1cc(Cl)ccc1C#N
",2.57678,0.817638629104,1.9250109353593776
"C[C@@H]([NH2+][C@@H]1CSCC(C)(C)C1)C1CC1
",1.88,0.763521813415,5.151345237976043
"O=C(COc1ccc(Cl)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1
",3.1677,0.697382473593,2.6440337749579186
"CCNC(=O)N1C[C@H](c2cc(OC)ccc2OC)[C@@H](C(=O)NCc2ccccc2)C1
",2.7651,0.7301800580840001,2.9050775799970907
"CCCCCSc1nc2nc(C)cc(C)n2n1
",3.0234400000000003,0.597516529854,2.3786973510713243
"Cc1[nH]c2ccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc2c1C
",4.97694,0.394060135154,2.131203438350408
"CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(Cc1cccc(F)c1)C2=O
",2.6724,0.691842045051,3.0788201979306797
"CC1([C@@](C)(CO)Nc2ccccc2F)CC1
",2.7887,0.8172879670800001,3.2989692564644706
"N#CC(CCc1cc[nH]c(=O)c1)(c1ccccc1)c1ccccc1
",3.81738,0.754146751319,2.462154562231776
"Cc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1
",4.12582,0.7002453559090001,1.8958622354281456
"O=C(CNc1cccc(Cl)c1F)Nc1ccc(Cl)cn1
",3.5781,0.8845310179520001,2.052379806380449
"COc1cc(C(=O)Nc2cccc(CN3C(=O)[C@@H]4CCCN4C3=O)c2)cc(OC)c1OC
",2.8913,0.661218542656,2.709872505622988
"CC[NH2+]C1CCC(N(C)S(=O)(=O)c2ccc(C)s2)CC1
",1.57152,0.904220309692,3.5272595716152133
"Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(N)[n+](Cc4ccncc4)c3nc12
",2.39912,0.315402567249,2.7728209668343187
"COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]c(C)nc2n1C
",2.35782,0.645572624794,2.4832833356175072
"C[C@@H]1CC[C@@H](C)N(c2cncc(C[NH3+])n2)C1
",0.8433,0.817676566603,4.048587135729404
"NC(=O)c1cccc(COC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
",2.6689,0.627789754837,2.1495918959039564
"CCOC(=O)N1CCN(Cn2nc([C@H](C)N(C)C)n(-c3ccc(F)cc3)c2=S)CC1
",2.89659,0.644022702556,3.045956899765056
"Cc1cc(OCc2nc(-c3cccnc3)no2)ccc1Cl
",3.67242,0.715599678978,2.0545934312770626
"C[NH+](C)[C@H](CNC(=O)Nc1ccc(Oc2cccc(F)c2)cc1)c1ccco1
",3.2183,0.5769588713970001,3.2895585001974057
"Cc1cccc(C(=O)N2CCC[C@H]2CC(=O)c2cccs2)c1O
",3.63972,0.8485549980120001,2.731832193005617
"O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1cccc(Cl)c1
",3.033,0.860232892898,1.7387227056661398
"CC(C)OC(=O)[C@H](C)N(C)Cc1cnc2ccc(C#N)cn12
",1.97788,0.793831609188,3.3231095050291923
"CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)OCc1cccc(F)c1
",2.5248,0.7595471377399999,2.5279906804316545
"C[NH+](Cc1ccnc(Cl)c1)C[C@H](O)C1CC1
",0.5206,0.752774540336,4.491587345519613
"CCCC(=O)Nc1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1
",4.82204,0.646645555664,2.074742951002122
"CCC[NH2+][C@H](c1ccsc1)[C@]1(C)CCCO1
",2.3317,0.8406689650120001,4.779541784558835
"CCc1nnc2n1N(C(C)=O)C(c1ccc(Br)cc1)=C(C(C)=O)S2
",3.151,0.771443411554,2.9837258109830245
"CCCN[C@@]1(C#N)CC[C@@H](SCCO)C1
",1.5263799999999998,0.730441903302,4.007753757206967
"Cc1cccc(CN2CCN(C(=O)Nc3ccc(OCC(N)=O)cc3)CC2)c1
",2.20882,0.804049357606,1.9236354292780489
"O=C1N=C2NC3=C(C(=O)CCC3)[C@H](c3cc(Br)ccc3O)[C@@H]2C(=O)N1
",2.1131,0.66737648162,3.8950780284258446
"Cc1ncc(CN(CC2CC[NH2+]CC2)C(C)C)s1
",1.63532,0.8878394513510001,3.832327643186485
"CCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2nccs2)cc1OC
",4.24868,0.511372395833,2.4973426647480714
"COCc1cc(=O)[nH]c2cc(NC(=O)c3cnn(-c4ccccc4)n3)ccc12
",2.5075,0.557302175231,2.4073904506455697
"C1C[C@H]2CO[C@@H](c3noc(CC4C[NH2+]C4)n3)CN2C1
",-0.659,0.8195633363220001,4.510079746762732
"CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCN2C(=O)Cn2cccn2)n1
",3.4232,0.631077374512,3.1243288821532813
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccco2)n1N
",2.0389,0.6436727328949999,3.0967733983898698
"Cc1cnc([C@H](C)NC(=O)NC[C@@H](C)N2CCOC[C@@H]2C)s1
",1.92092,0.872589199078,3.727084354006559
"CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc(C[NH+]3CCCC3)cc2)C1
",0.2476,0.8527643701279999,4.1996912518413945
"CC[NH+](CC)CC(=O)Nc1ccc(Sc2nncs2)cc1
",1.5525,0.819100589579,3.44322208197063
"COCCN(Cc1cccnc1)C(=O)c1ccoc1
",1.9634,0.800763675902,2.2511037686993434
"CCS(=O)(=O)c1cccc(F)c1NC(=O)COc1ccc(C)cc1OC
",2.95382,0.789960296354,2.1695785685535838
"CCn1cc[nH+]c(N2CCN([C@H](C)c3ccccc3Cl)CC2)c1=O
",2.2189,0.853618858146,3.6594370061310966
"C=CCOc1c(I)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC
",3.37978,0.355091476849,2.9735395304910237
"CN(C)CC#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)s1
",4.2107,0.456655545303,2.5624432083033817
"COc1ccc(C2=NN[C@H](c3cc(Cl)cc4c3OCOC4)C2)c(O)c1
",3.3594,0.861167411488,3.392281230172923
"CCOC(=O)N1CCN(C(=O)[C@H]2CC23CC[NH+]([C@@H](C)CCC2=c4ccccc4=[NH+]C2)CC3)CC1
",-1.2945,0.576497918463,5.349307941462849
"CCCNc1nc(C)c(C(C)=O)cc1C#N
",2.2862,0.787068305748,2.3572636810728405
"C[C@H](CC(=O)[O-])N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
",1.9048,0.7953037933600001,3.173939403902136
"CC(=O)NCCNC(=O)c1ccc2oc(C)cc2c1
",1.60712,0.827452449003,2.0474222381544163
"[NH3+][C@@H](CCc1ccccc1)Cc1ccc(O)cc1
",2.178,0.831786447253,2.7866963075621616
"O=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1ccc(C(=O)[O-])cc1
",-1.2046,0.422965505756,3.0433834356091687
"Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(C(=O)C4CC4)CC3)C2=O)cc1C
",2.6105400000000003,0.714912328252,2.9369743892703326
"C[C@@H](CC(=O)N[C@H](CO)c1ccccc1F)NC(=O)C1CCCCC1
",2.4504,0.706432397343,2.9161371493049657
"O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1
",0.8069,0.507011205264,2.1392119895103807
"C[C@@H]1CC[NH+]1[C@H](C(=O)[O-])C1CC1
",-1.808,0.574567536667,5.835129434015785
"O=C(NCc1ccccn1)c1cc2ccccc2oc1=O
",2.1180000000000003,0.748685443558,1.9163316406087143
"Cc1cc(C(=O)NC[C@H]2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)no1
",2.42552,0.819019291118,2.9029487130770613
"CCC[C@H]1[C@H](C)CCC[NH+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
",0.7559999999999999,0.715615740555,4.222827757017547
"COc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cc1O
",1.5086,0.616978417004,3.601257778664083
"O=C([O-])[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1
",3.3522,0.711254134777,2.538708960046794
"C[C@@H]1CN(Cc2nc(N)nc(N(C)C)n2)c2ccccc2NC1=O
",1.1146,0.882129792154,3.1542578037268285
"CSc1nc(C2CC2)nc(C)c1C(=O)N[C@H]1CCc2c(O)cccc21
",3.50722,0.633664883706,3.0991894719311674
"C[NH2+]CCN1CCCC[C@H]1CCO
",-0.5835,0.629186874031,3.9412322180175825
"Cn1c(CNC(=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)nc2ccccc21
",2.9861,0.524491431487,2.260132819387937
"CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cc(C)ccc2C)C1
",4.08566,0.648264297727,3.3643651230567286
"Cc1ccccc1C1(CNC(=O)NCc2ccc(C(N)=O)o2)CC1
",2.21792,0.760600686244,2.4434456627730263
"Nc1cc(OC[C@@H]2CCOC2)ccc1S(N)(=O)=O
",0.3315,0.786025380749,2.8303209584497337
"OCc1ccc(OC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.9939,0.8555575462809999,3.6700541532911135
"COc1ccc(C)cc1CCNC(=O)c1cc(C#N)cs1
",2.9093,0.915406176535,2.249831625647293
"C[C@@H]1C[C@@H]([NH3+])CN(c2nccnc2C(N)=O)C1
",-0.9678,0.724207157337,4.035462296231447
"C[C@H](CC(=O)NCC(C)(C)c1ccncc1)c1ccccc1
",3.6692,0.859632215907,2.581402606766165
"Cc1oc(C(=O)N(C)c2ccccn2)cc1S(=O)(=O)N(C)C
",1.5099200000000002,0.859524446459,2.524496760055074
"Cc1nn(C)c(C)c1CNS(=O)(=O)[C@H]1CCC[NH2+]C1
",-0.81786,0.794673595994,4.1616798250947635
"Cc1cc(C)c(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c(C)c1
",4.53066,0.352391647476,2.294068844902771
"COC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CC[NH+](C(C)C)C2
",1.7898,0.532021155934,3.6727045713101103
"CCSCCC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",2.48022,0.819254719673,2.1203294865109434
"COCCN1C(=O)c2ccccc2[C@H](C(=O)N(C)c2ccc(C(C)C)cc2)[C@@H]1c1ccc(F)cc1
",5.5392,0.439677723976,3.2069563652426116
"C=CCNC(=O)c1ccccc1NC(=O)CCC(C)(C)C
",3.3672,0.7734556833499999,2.061510017193303
"CC(C)C[C@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)Nc1nccs1
",1.4907,0.8236232641850001,4.122706234585882
"C/[NH+]=C(/NCCS(=O)(=O)C(C)(C)C)N1CCC(C)(C)C1
",-0.4124,0.5700660000159999,3.7232512983500183
"COc1ccc(CN2CC[NH+](CCCO)CC2)c(Cl)c1
",0.4315,0.8169153293629999,3.449213771099939
"Cc1cc(C(=O)N2CCC[NH+](Cc3ccc(F)cc3)[C@H](C(C)C)C2)no1
",2.07772,0.912165678233,4.086219087674026
"CCCC[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)nc(C)n2C
",3.29532,0.7933321429350001,3.1375128706034237
"O=C(COC[C@@H]1CCCC[NH2+]1)c1ccccn1
",0.3968,0.767775719157,4.005962883529145
"COc1ccccc1COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O
",2.1576,0.783668975742,1.995763208801584
"CCOC1CCN(C(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)CC1
",3.7618,0.890721399931,3.3112064094260347
"CCc1ccccc1NC(=O)CN[C@H](C)c1ccc(-n2cccn2)cc1
",3.724,0.664566288743,2.5022008680753256
"COC(=O)c1ccc(S(N)(=O)=O)n1C
",-0.5409,0.701876265511,2.63473827799983
"COc1ccc([C@@H](C)CC(=O)NNC(=O)NCC(F)(F)F)cc1
",2.0815,0.7250622108020001,2.6755448290048545
"CC[C@H](NC(=O)c1cc(-c2ccc(C)o2)n[nH]1)c1ccnn1C
",2.59272,0.755479682575,3.1851637906387555
"CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)Nc1ccc2c(c1)CCC2
",3.3538,0.7536496125290001,2.0327324395708146
"C#CC[C@H](OC(=O)[C@@H]1C[C@@H]1c1ccc(C)s1)c1ccccn1
",3.86282,0.601632016695,3.826048180344156
"O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Cl)c1F
",4.3691,0.651553166296,1.9723764749106447
"N#Cc1ccc(Cc2cnc(NC(=O)[C@H]3Cc4ccccc4O3)s2)cc1
",3.5477800000000004,0.752756903541,2.7849311433789707
"C[C@H]1CN(C(=O)CCc2nc(-c3cccs3)no2)c2ccccc21
",3.881,0.700135916603,2.8804053254588275
"CN(C)C(=O)CCCC(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
",2.5461,0.807986289384,2.4041422251876323
"O=C([O-])C[C@@H](Br)C(=O)c1ccc2c(c1)CCC2
",1.2615,0.627926224971,3.259824644576608
"COc1cccc(C[C@@H]([NH2+]C[C@@H]2CCCS2(=O)=O)c2ccccc2)c1
",2.1196,0.8258852483329999,3.8798806657884817
"CN(C(=O)NCCNC(=O)c1ccc(Cl)cc1)C1CCS(=O)CC1
",1.6223,0.778537828884,2.5994484182265283
"CC(C)=C[C@H]1[C@@H](/C([O-])=C(/C#N)C(=O)Nc2ccccc2)C1(C)C
",3.00148,0.397695060701,3.657700716233317
"C[C@@H](C(=O)N[C@@H]1CCSc2ccccc21)n1cncn1
",2.1924,0.943089256913,3.1991022541809984
"CNC(=O)c1cc2c(=O)n3ccccc3nc2[n+](Cc2ccc(C)cc2)c1N
",1.43372,0.4233680385,2.7314749253832087
"Cc1csc2nc(Cc3cc(Cl)c4c(c3)OCCO4)[nH]c(=O)c12
",3.30842,0.7577766585819999,2.6743691436032044
"COc1ccc([C@@]2(O)CC(c3ccc(F)cc3)=[N+]3CCCCCN32)cc1
",3.2858,0.8439443704449999,3.2513793296137887
"C#CC[NH+](CC(=O)[O-])[C@@H]1CCO[C@@](C)(CC)C1
",-1.3979,0.635211699675,5.6881927905689045
"C[C@@H](CNC(=O)C1CCCCC1)c1ccccc1
",3.4866,0.844970620759,2.1369575501657128
"C=CCn1c(C2CC2)nnc1S(=O)(=O)[C@@H](C)C(=O)N1CCC(C)CC1
",1.7622,0.721643961961,3.2979515921638747
"CC[C@@]1(c2ccccc2)NC(=O)N(CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)C1=O
",2.3676,0.69135452307,3.3680397645139726
"Cc1occc1C(=O)Nc1ccccc1SC[C@@H]1CC1(Cl)Cl
",5.12622,0.573334267854,2.9623606021288147
"CCOc1ccc([C@@H]2NC(=O)c3ccc(Cl)cc3N2)cc1OCC
",3.9915,0.828825986664,2.7366865536424094
"CC[C@@H]1CCc2nc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2C1
",4.83324,0.5236554373560001,3.5590150008115695
"COc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1Br
",2.84092,0.8187042187129999,1.7061415160770466
"CS[C@H]1CCC[C@H]1N(C)C(=O)c1ccc(OCC(F)F)nc1
",3.0816,0.7940187991680001,3.6370102899511823
"CC[C@H](NC(=O)[C@H](C)n1nnc(-c2ccccc2)n1)c1nccs1
",2.6251,0.741738900105,3.2020294576821264
"C[C@H](SCc1ccc(F)cc1Cl)c1nc(C2CC2)no1
",4.7339,0.7641106466519999,3.0168603498272804
"Cc1ccc(Cl)cc1N1C[C@@H](C(=O)NCc2ccco2)CC1=O
",2.91072,0.928065217575,2.542519056910944
"CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C(=O)OC)ccc21
",3.4325,0.548157937027,2.4241224379914748
"COc1ccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1
",4.2626,0.493607815383,1.8330098988967904
"O=C(NC[C@@]1(O)CCCc2ccccc21)Nn1cnc2ccccc21
",2.5135,0.686560623185,3.0823892912898887
"Cc1noc(C)c1CCN[C@H](C)c1nccs1
",2.6412400000000003,0.8841932592039999,2.9661936912214535
"CNC(=O)C1=C2CC[C@@H](c3ccccc3)C[C@@H]2SC1=N
",3.08937,0.866677401235,3.658456156177367
"O=C(CCn1nnc2ccccc2c1=O)NNC(=O)c1ccccn1
",0.0378,0.6664693238430001,2.163770466945873
"CNC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc(OC)cc1F
",-1.1463,0.6776843863779999,4.296429962082329
"COC(=O)/C=C1\SCC(=O)N1CCC[NH+]1CCCC1(C)C
",0.4236,0.603039271543,4.501277195330308
"CCC(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2)s1
",2.92582,0.620259908752,1.9966290643827855
"COc1c(C(=O)NCc2coc(-c3ccc(C)cc3)n2)c(C)nn1C
",2.6305400000000003,0.769427127074,2.454842884528292
"Cc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2cccs2)CC(F)(F)F)s1
",4.81262,0.717079776117,3.435102856431828
"O=C([O-])CCn1cc(/C=C2/[NH+]=C([S-])N(c3ccccc3)C2=O)c(-c2ccc(Br)cc2)n1
",0.8238,0.409822046417,3.6210355217842163
"Cc1nc([C@H]2CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)cc(=O)[nH]1
",2.77402,0.885066075125,3.5273574351242445
"CCCCc1ccc(-n2nnnc2S[C@H]2CCCCNC2=O)cc1
",2.7657,0.866468322371,2.8631629078764096
"C[C@H]1C[C@H](C)[C@H](Sc2cccc(F)c2)[C@H]([NH3+])C1
",2.9629,0.8547881280230001,4.29482406738601
"COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1Cl
",3.4571,0.7770462969230001,2.258523428778549
"CCN(CC(C)(C)C[NH3+])C(=O)c1ccccc1C(F)(F)F
",2.4356,0.8919158923360001,2.8835664176349667
"Cc1nc([C@@H](C[NH3+])CC(C)C)n[nH]1
",0.48472,0.727246540454,4.133418864884229
"CC(C)[C@@H]1CCCN(C(=O)[C@H]2CCCCC[C@@H]2[NH3+])CC1
",2.4619,0.776176559953,3.7131384207466387
"C[C@@H]1CCC[C@H](CC(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)C1
",3.6824,0.894622180565,2.8281142575307285
"Cc1ccc(-c2nnc([C@H](C)Sc3nnc(N)s3)o2)cc1
",3.3320199999999995,0.723974033102,2.878472075966912
"COC(=O)/C(C#N)=C/c1ccc([C@@H]2C[C@@H]2C)o1
",2.48298,0.454753370149,3.3215093893788183
"Cc1noc([C@@H](C)S(=O)(=O)[C@H](C)c2ccccc2F)n1
",2.75412,0.862709449009,3.4139144557725083
"COc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1OC
",4.2158,0.856807583686,2.2215474652815264
"CCN1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N(CC)C1=S
",2.4917,0.325317693122,3.783138947975328
"O=C(NNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccccc1
",4.4319,0.554743582842,2.1195853440784376
"C[C@H](NC(=O)/C=C\c1ccccc1)C(=O)Oc1ccc(F)cc1
",2.9492,0.5195528911330001,2.3562137314671574
"C[NH+]1[C@@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1
",0.3322,0.62773102566,4.325919502932892
"O=C1CCCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(Br)cn1
",3.208,0.809788074894,3.08304381927478
"COCc1cc(NC(=O)N(Cc2ccccc2F)C2CCC2)ncn1
",3.3487,0.8563270428,2.4228098493944104
"Cc1noc(CNC(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n1
",2.36082,0.895016324251,3.254292279508752
"COc1ccc2c(c1)CCN(C(=O)c1nc(-c3cnccn3)no1)C2
",1.7337,0.723620475123,2.4814208884421856
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",-0.9932,0.550879299232,4.83173872421946
"CC1(C)CCCC[C@@H]1Nc1ccc(F)cc1C(N)=S
",3.8406,0.800218315741,2.982211186041509
"Cc1ccc(CNC(=O)CSc2ccccc2C)cc1
",3.71194,0.824666631584,1.6541498034886042
"CCS(=O)(=O)CCNC(=O)c1cnn2cc(Br)cnc12
",0.6563,0.859667812066,2.6028349562305984
"CC[C@H]1CCCC[C@@H]1N(C)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",3.3273,0.860763060502,4.065221995998578
"Cc1cccn2c(=O)c(C(=O)N3CCCc4cc(F)cc(F)c43)cnc12
",2.87412,0.669272140518,2.5540197950484855
"Brc1ccc(CNn2cccc2)o1
",2.5873,0.892254151533,2.948462422073604
"COCCCNc1cc(C)c(Br)cn1
",2.60092,0.822861539199,2.254672301668469
"C[C@@]1(c2ccccc2)O[C@@H](COC(N)=O)CS1
",2.0866,0.8993574356499999,3.6006642806831657
"O=C(CCC1CCCC1)N1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1
",4.3736,0.63993398474,2.007407000305694
"C[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(Cl)cccc1Cl
",3.5478,0.7031261179870001,2.6700568813294723
"CC(=O)Nc1cccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c1
",4.6037,0.75757863936,1.9753296768199866
"Cc1ccc(/C=N\NC(=O)c2cc(O)cc(O)c2)o1
",1.76312,0.582804179796,2.3501618607959247
"CC[C@@H](C)CN(CC)[C@@H](c1ccc(Cl)s1)[C@@H](C)[NH3+]
",3.4410000000000003,0.801752827263,4.178725413984479
"CC1(C)CCCC[C@@H]1NS(=O)(=O)c1c(N)nc2sccn12
",2.2251,0.906211125289,3.4664490786194326
"CO[C@@]1(C)C[C@H](NS(=O)(=O)CCCC#N)C1(C)C
",1.41318,0.750464910634,4.060904102739598
"Cc1ccccc1C(=O)N/N=C/c1cccc(OCc2ccccc2C#N)c1
",4.2096,0.501632382515,2.0810178010729192
"CCC[NH+](C)C[C@@H]1CCN(Cc2c(C)nn(C)c2OC)C1
",0.48372,0.810921004456,4.310426896197857
"Cc1ccc(C[C@@H](C)NC(=O)CCNC(=O)c2ccc(F)cc2F)s1
",3.20202,0.77876463442,2.615218521142824
"N#C[C@H]1CCC[C@@H]1[S@](=O)c1cccc(F)c1
",2.62558,0.790465542826,3.7714130787255113
"CC[NH+]1CCN(CCc2ccc(OC)cc2)CC1
",0.4581,0.83324807517,3.1923284437433934
"CCOc1cc2c(cc1NC(=O)c1nc3nccc(C)n3n1)O[C@@H](C)C2
",2.40712,0.774643455608,3.0485055333559927
"CC[C@](C)(O)CCCC(C)C
",2.9737,0.645487116459,2.772389121502304
"O=C(CCn1cnc([N+](=O)[O-])c1)N[C@@H](c1cccs1)C1CCCC1
",3.2906,0.603387180692,3.154292396648508
"CN(CCOCC1CC1)C(=O)c1sc2ncccc2c1N
",2.3771,0.832524081319,2.4954835161296938
"CCO[C@H]1C[C@H]1C(=O)Nc1ccc(C)c(N2CCOC2=O)c1
",2.3151200000000003,0.907507263466,3.202158245855669
"CCCn1nc(C(=O)NNC(=O)c2cccc(C)c2C)c2ccccc2c1=O
",2.49814,0.6816031084190001,2.1443513316449128
"Cc1ccc2c(c1)CCN2C(=O)NCCOc1ccccc1
",3.14612,0.868644600159,1.9167709533406043
"CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCn2cnc3ccccc32)c1
",2.8779,0.6499231625940001,2.534618397675578
"C[C@@H]([NH2+][C@H]1CSCCC1(C)C)c1ccc2[nH]c(=O)[nH]c2c1
",2.0123,0.816043010202,4.464898343394727
"CC(C)(C)[C@@H](C#N)NC(=O)c1ccc2c(c1)COCO2
",2.22118,0.899614642466,3.1531855795975097
"CNC(=O)c1ccc(NC(=O)NCCOc2cccc3ccccc23)cc1
",3.3999,0.575725131189,1.8401212281102115
"O=C([C@@H]1CCCN1C(=O)[C@H]1CCCO1)N1CCOCC1
",0.0152,0.7363799070810001,2.958293766117336
"Cc1ccc(O)c(C(=O)NC[C@@H](O)COc2ccc(C(F)(F)F)cc2)c1
",2.88912,0.725805883596,2.5017015744675266
"Cc1ccc2c(c1)=C1S[C@H](C(=O)[O-])C=C1C(=O)[NH+]=2
",-2.86468,0.615853906782,5.025742189218966
"CC(=O)NC[C@@H]1CCC[NH+](Cn2nc(-c3ccc(C)cc3C)oc2=S)C1
",1.87793,0.7884585147480001,4.29147409294273
"CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
",2.9330000000000003,0.622945638822,1.8772738389078985
"COc1ccc(C[NH+](C)Cc2cn(C)nc2-c2cccnc2)cc1C
",2.01402,0.752065007808,3.609825596370107
"O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(N3CCOCC3)ncc2-c2cccnc2)C1
",3.5341,0.59516382423,2.907950143280205
"CN1[C@H]2CC[C@@H]1c1c(nc(N)c(C#N)c1-c1ccc(-n3cccn3)cc1)C2
",3.07958,0.753490931873,4.200491329937441
"O=C(CCNC1=NC=NC2=NC=N[C@@H]21)NCCO
",-1.676,0.574813094542,3.929592461408314
"C[C@H](O)Cc1ccc2c(c1)CC[NH2+]C2
",0.2294,0.708178556065,4.104342887380726
"CC(C)NC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O
",1.841,0.7060966563869999,2.694495830367236
"O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NCc1ccccc1
",3.3801,0.667765302799,2.5239443785347997
"Cc1ccc(OC[C@H](O)CS(=O)(=O)Cc2ccccc2)c(C)c1
",2.65814,0.8422466692720001,2.503095728508576
"O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(I)cc1
",2.2844,0.6410586717319999,2.048169164477853
"C[NH2+][C@@H](C)c1ccn(Cc2c(Br)c(C)nn2C)c1
",1.59502,0.923057939736,4.164754603661666
"CCn1ccnc(NCC2(CCO)CCCCC2)c1=O
",2.008,0.8398440131110001,2.754365188103989
"COC(=O)C[C@H](Cc1cccs1)c1ccccc1
",3.6375,0.74716835845,2.465944828272221
"CCc1nn(C)cc1CNC(=O)Nc1cc(F)cc(OC)c1
",2.4519,0.890941219714,2.3621518565562405
"CO[C@@H](C)[C@H]([NH3+])c1ccccc1F
",1.1436,0.7607197141609999,3.658701267532754
"O=C(NCC(F)(F)F)NNC(=O)c1ccc(Br)c(F)c1
",2.0945,0.562202078059,2.274524503664296
"CCOc1ccc([C@@H]([NH3+])CC2CC2)c(Br)c1
",2.9309,0.879052636827,3.3453298679460115
"C[C@@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(Cc4ccncc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1
",2.894,0.305498408743,3.6082539819116586
"CNC(=O)NCC(=O)NCc1cccc(CN2CCO[C@@H](C)C2)c1
",0.4525,0.7202138861599999,2.6145980921039467
"Cc1nc(CC(=O)N2[C@H]3CC[C@@H]2Cc2nc(N4CCC[C@H](O)C4)ncc23)cs1
",2.03352,0.854544929268,4.522130295600401
"Cc1nc(-c2ccc(CCNC(=O)N3CCOCC[C@@H]3C)cc2)cs1
",3.4814199999999995,0.889181320813,2.72514084555754
"CCOc1ccccc1N1CCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1
",2.9645,0.556002463106,1.9808994628710368
"CCNS(=O)(=O)N1C[C@H]2CCC[NH+]2C[C@@H]1CC
",-1.0178,0.716163137472,5.278055047738193
"CC(C)(C)N1C[C@H](C(=O)Nc2c(Br)cc(Br)cc2Br)CC1=O
",4.5596,0.623547798738,3.0072617066207052
"COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1
",4.1451,0.496662790812,2.1549038483589658
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
",3.2154,0.507153550775,2.500775042881953
"Cc1cc(C)cc(N2CC[C@H](C(=O)NC(C(N)=O)C(N)=O)C2=O)c1
",-0.88826,0.631702004207,3.0551531826016856
"CCCC[NH2+][C@H](C)c1ccn(C)c1
",1.4496,0.6707819606050001,4.426346667082031
"C[C@@H]1CCCc2[nH+]cc([C@H](CC(=O)NCc3ccccc3)c3cccc(F)c3)n21
",4.177,0.64597566916,3.7623295159682297
"COc1cc(C)c(NC(=O)c2c(C)nn(C)c2C)cc1OC
",2.61486,0.939839707885,1.9931071903027944
"Cn1ccc(CNC(=O)C(=O)Nc2ccnn2C(C)(C)C)c1
",1.2315,0.846921926696,2.7974333571867565
"C[C@@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4cccs4)CC3)cc2NC1=O
",2.9404,0.658216646835,2.9858375437525257
"COC(=O)Nc1cc(NC(=O)c2c(O)cc(F)cc2F)ccc1F
",3.2401,0.787651079068,2.181874934167533
"C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(Cl)nn1
",2.40768,0.936821852574,2.659109142459741
"C[C@@H](O)[C@@H](C)Sc1nc2ccccn2c1[N+](=O)[O-]
",2.1039,0.523079563914,3.7161073359805217
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(OC(F)F)c1
",4.3055,0.750183843168,2.0399571167659367
"Cc1cc(C(=O)N2CCC[C@H](O)C2)sc1C#CCN
",0.96362,0.763005547793,3.345206296011365
"CCN(C)c1ccc(C(=O)Nc2cc(NC(C)=O)ccc2C)cc1
",3.66182,0.8580783507709999,1.8609223144795275
"O=C(CS(=O)(=O)c1ccccc1Cl)Nc1cccc(Cl)c1Cl
",4.0592,0.840417427232,2.006123357186759
"C[NH+](C)Cc1c(C(=O)NCc2ccc([S@@](C)=O)cc2)oc2ccccc12
",1.7447,0.699094697103,3.5305300314051484
"Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1
",2.8205400000000003,0.410842198821,2.526399563225516
"COC(=O)Nc1cc(NCc2nc(C)no2)ccc1F
",2.30752,0.8942660196789999,2.2416542569298983
"COC(=O)[C@H]1CCN(Cc2nc(NN)c3ccsc3n2)C1
",0.9718,0.50078384046,2.9938889990438367
"COCCNC(=O)Nc1ccc(Cl)c(Cl)c1
",2.7613,0.815873991603,1.6990561676560247
"C[C@H]1CN(C(=O)c2cc(F)ccc2Br)C[C@@H]1C
",3.3162,0.7650746453280001,2.9529940047634327
"Cc1cccc2nc(CN(C3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c3ccc(C(C)C)cc3)cc(=O)n12
",3.40132,0.55547685388,3.8377930556551214
"CCOC(=O)c1ccc(-c2ccc(/C=N/n3c([O-])nc4c([nH]c5cc(OC)ccc54)c3=O)o2)cc1
",3.2789,0.291552206555,2.9346777550970184
"Clc1nc2ccc(I)cc2nc1Cl
",3.5412,0.6763200453329999,2.4258012884703644
"CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(C)c3ccccc3n2)cc1
",4.86512,0.495950064912,2.4368602737655265
"CN(C[C@@H](O)C1CC1)C(=O)c1ccc(Sc2ccccc2C#N)cc1
",3.5523800000000003,0.842755631668,2.8750657356674303
"CCS(=O)(=O)NCC1(N2CCSCC2)CCCCC1
",1.6774,0.846246204019,2.8906412512168234
"COC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCCC2
",3.3112,0.844397147181,2.722326759977108
"CC(C)[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)N1CCc2ccccc21
",2.9825,0.610162327666,2.9351382631399576
"COc1cccc(N2CC[C@H](CNC(=O)N(C)[C@@H](C)CSC)C2)c1
",2.9144,0.813322646812,3.2014280200542125
"CC(C)CCO[C@H]1CC[NH+](CC(=O)N2CCc3[nH]c4ccccc4c3C2)C1
",1.7725,0.820253297122,4.1752494742901005
"Cc1ccc(O)c(Cc2ccccc2Cl)c1
",3.94482,0.803309394683,1.7309269368867923
"O=C(C[C@@H]1C[NH2+]CCO1)NCC[NH+]1CCCC1
",-2.8664,0.50868915958,5.572824114298376
"CCOc1cccc(-c2nc3c(C)nn(C)c3[nH]2)c1O
",2.37612,0.767659538565,2.743772663523305
"Cc1ccsc1CNC(=O)c1ccc(C#CCCO)s1
",2.78192,0.84837854234,2.6711983864845568
"O=c1[nH]ncc2c1[nH]c1ccccc12
",1.4044,0.5615887070660001,2.364504600701519
"O=C1CCC(=O)N1CC(=O)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
",2.2631,0.5497506871069999,2.577641295707778
"O=C(CN1C(=O)CNC1=O)N(Cc1cccs1)Cc1cccs1
",1.8902,0.8149111763979999,2.523892919826981
"CC[C@H](CC1CC1)[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.4843,0.8053124049699999,4.762701316653239
"Cc1ccc(Nc2ncnc(N3CCOCC3)c2[N+](=O)[O-])cc1Cl
",2.92682,0.663607286026,2.3005339352117367
"CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1OC
",4.432,0.5264444397110001,3.0151854533002567
"O=C(CS(=O)(=O)Cc1ccc(F)cc1)NCC(F)(F)F
",1.419,0.8449824116429999,2.1967274064219176
"C[C@@H](NC(=O)CNC(=O)C1CCCCC1)c1ccccc1Br
",3.3228,0.8238749639040001,2.3546271725229886
"C[C@@](O)(CNC(=O)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccs1
",1.9038,0.596491543301,3.3257554924405843
"Cc1nc(N2CCc3[nH]nc(C(C)C)c3C2)c2cccnc2n1
",2.74242,0.7838629210879999,2.851578933812995
"CC[NH2+]Cc1cc2c(cc1OCc1c[nH+]cn1C)OCO2
",0.2302,0.8487900978919999,4.2886590050475535
"O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
",3.6736,0.649672628502,3.283080404019284
"Cc1c(CN[C@H](C)[C@@H](C)c2nc3ccccc3s2)cnn1C
",3.62002,0.7618791591949999,3.2336917446149744
"Cc1cccc(C)c1NC(=O)[C@@H](C#N)Cc1cc2c(C)ccc(C)c2nc1Cl
",5.44286,0.583420596703,3.0217469792183844
"COc1ccc(OC)c([C@H]2CN(C(=O)c3ccco3)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1
",3.8112,0.532827820456,3.0572400331114338
"CC(=O)CSc1nnc(-c2ccccc2Cl)o1
",3.0711,0.788322234957,2.125139658763634
"C[C@H](N[C@@H]1CCc2cc3c(cc21)OCCO3)[C@H](O)c1ccc(Cl)cc1
",3.8102,0.8444802954639999,3.35243237801536
"COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)ccc1O
",4.8953,0.375625146633,2.913408273436953
"N#C[C@]1([C@@H](O)c2ccc(Br)s2)CCc2ccccc21
",3.95178,0.872784862835,3.766062988520973
"CCOC(=O)C1CCN(C(=O)c2cnc3sc(C)cn3c2=O)CC1
",1.47972,0.791926067396,2.4847815984791115
"CCC[NH+]1CCC[C@@](O)([C@]2(C[NH3+])CCC[C@H](CC)C2)CC1
",1.0248,0.707095063149,5.793396351338105
"COC(=O)c1ccc(C(=O)Nc2c(F)cccc2Br)cc1
",3.6271,0.836548551865,1.7561401721563072
"CC(C)(O)CCc1cccc(C(=O)N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)c1
",2.4932,0.846879721266,3.11112883032823
"COc1ccc2nc(N3CC(C(=O)N4CCN(CCc5ccccc5)CC4)C3)sc2c1
",3.128,0.586425918724,2.233831395910091
"COC[C@@H](C)OC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C
",0.99904,0.844588495435,3.2985781882104184
"CCC[C@H](C#N)NC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1
",3.24948,0.840334092959,3.337455916624603
"CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1nnc(CC)s1)C3=O
",4.4273,0.304186855974,3.1080607416276522
"Cc1ccsc1CNC(=O)CN[C@H](C)c1ccccc1Cl
",3.67692,0.828408146287,2.5837414762276687
"Cn1cc(Br)cc1C(=O)NCCN1C(=O)CSC1=O
",1.2128,0.9005840147409999,2.584087405062979
"CC1=N[C@@H](SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)N=C1CC(C)C
",2.2509,0.7541943097759999,3.3472805514398924
"CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2cccc(C)c2C)CC1
",3.25834,0.5526915374220001,2.502758887823493
"CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccccc2c1=O
",3.2429,0.436760975128,2.9753150224848617
"CCc1c(N)nnn1-c1c(Cl)cc(Br)cc1Cl
",3.4812,0.893460200807,2.8276568828439004
"COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)N3CCCc4ccccc43)cs2)c1
",3.9345,0.610620400696,2.2813892697216733
"Cc1ccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F
",2.04642,0.874873697109,2.8792688613669157
"CC1(C)[C@H]2CN(C(=O)C=C3CCSCC3)C[C@H]21
",2.5542,0.666252029973,4.270209472990858
"CCC[NH2+][C@H](c1ccc(OC)cc1)c1ccc(F)cn1
",2.2921,0.8797607783210001,3.543336275217678
"Cc1[nH]c(C(=O)N[C@@H](C)c2ccccn2)c(C)c1C(=O)OC(C)C
",3.0827400000000003,0.815648920004,2.7637936263886673
"COCC(=O)CCc1ccc(OC)c(OC)c1
",1.8519,0.7316803250570001,1.8443556162104429
"C[C@@]1(C[NH2+]C[C@H](O)c2ccco2)CCCO1
",0.4455,0.781963013938,4.586565530378231
"COc1cccc([C@H]2CN(Cc3cccc(O)c3)CCO2)c1
",2.9743,0.932972926088,2.462493735798424
"O=C(NC1CC1)c1ccc(CN(C(=O)N[C@@H]2CCc3ccccc32)C2CC2)cc1
",3.9403,0.7594592212819999,2.6454704947575447
"COc1cccc(-c2nnc(NC(=O)c3ccn(C)n3)o2)c1
",1.731,0.7940200510959999,2.243242038505437
"COCCn1nc([C@H]2CCC[NH2+]C2)n(-c2ccccc2)c1=O
",0.1212,0.875720606954,3.7241293127215
"Clc1ccc2c(c1)Sc1ccccc1N2
",4.5482,0.5846583684100001,2.1079131887339866
"O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CC[C@@H]1c1ccccc1
",3.2221,0.7930801706199999,2.73456378699729
"O=C(NCCc1ccccn1)Nc1nccs1
",1.9023,0.873354185839,2.0704367356867106
"O=C(CSc1nc2cccnc2n1C1CCCCC1)N1CCOCC1
",2.8874,0.7785468482179999,2.345693439918847
"CC(C)n1ccc(-c2nnc(NC(=O)CCSc3ccc(Cl)cc3)o2)n1
",4.2883,0.579653914847,2.5764617139958865
"O=C(NC1(c2ccc(Br)cc2)CC1)N1CCOCC1
",2.48,0.906839914344,2.290584840960415
"ON(c1ccccc1)[C@H](Br)[C@@H](Br)c1ccccc1
",4.7394,0.455888151355,3.210024041124118
"CCCSCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
",2.9067,0.7534202655399999,2.0996594845122942
"CC(=O)C1=CC(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)=NC1
",1.9877,0.757591859659,2.808631776365948
"CCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OC(C)=O)c(OC)c1)N2
",4.5868,0.388255250388,3.3921047755110454
"Cc1cccc(NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C
",3.49644,0.419877306423,2.1255826841404435
"CCOc1ccccc1Oc1c(C)oc2c3c(ccc2c1=O)OC[NH+](Cc1ccccn1)C3
",3.62242,0.476110520153,3.783337385548247
"C[C@@H](N[C@H](CC(F)(F)F)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
",5.0782,0.428177355979,3.0334535164672163
"COc1c(CNC[C@@H](O)c2ccc(F)cc2F)c(C)nn1C
",1.83852,0.86021558365,2.9139764281061162
"Cc1cc([C@H](CO)Nc2cccc(F)c2)ccc1Br
",4.04212,0.857229260042,2.5008835093640496
"N#Cc1cccc(C(=O)NNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)c1
",3.06718,0.7100438638330001,3.2796731429291515
"O=C(NCCCc1cccc(F)c1)NOCc1ccccc1
",3.1893,0.600469211387,1.9524226360329104
"Cc1ccc(CC(=O)NNC(=O)c2oc3ccccc3c2C)cn1
",2.44834,0.7249133685019999,2.1719581433565343
"Cc1cccc(NC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)n1
",3.4757800000000003,0.679040133851,2.388513448451423
"Cc1nc2ccc(C(=O)NCCCCN3C[C@H](C)O[C@H](C)C3)cc2nc1C
",2.86584,0.7861927326,3.0159845412474326
"C[C@@H](C(=O)N1CC[C@H](c2ccccc2)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2
",2.9222,0.778009730347,4.097300217670366
"CC(C)C(=O)N1CC[C@H](NC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)C1
",2.6286,0.835028955839,2.514473439503899
"CCC[NH+](CC(=O)N(C)C)CC(=O)N(C)C1CC1
",-1.0097,0.6664800698359999,4.264077580380995
"Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1
",4.53946,0.472230301387,2.068525349398461
"Cc1nc(SCC(=O)c2ccc(Cl)cc2)cc(-c2ccccn2)n1
",4.47542,0.366914071839,2.203080295628816
"O=C(NC[C@H](O)c1ccccc1Cl)c1nc(C2CC2)n2ccccc12
",3.3285,0.7240315733310001,2.8207098867276366
"C/[NH+]=C(/NCCc1ccncc1)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",0.5371,0.5609385619039999,3.700674343343804
"Cc1ccc(CN(C)C(=O)NC2CC[NH+](CC3CCCCC3)CC2)s1
",2.82552,0.8225518790270001,3.5530935438689504
"CC(C)[C@@H](CO)[NH2+]CCCc1ccccc1
",1.1995,0.676502347563,3.5748700078061533
"O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl
",4.2044,0.464683287647,2.1726400890413604
"C[C@H]1CCCCN1C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
",3.313,0.632956599599,3.127128953979045
"COc1ccc([C@@H](C)NC(=O)N2CCSC(C)(C)C2)cc1F
",3.4323,0.905896540103,3.004885658875347
"CCCN1CC(=O)N2[C@@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
",3.1710000000000003,0.512150001767,3.2838340073401118
"COc1cccc(NC2CCN(C(=O)c3ccc(C#N)c(C)n3)CC2)c1
",2.987,0.907773922625,2.2669421713763427
"CCc1cccc(S(=O)(=O)[N-]c2cc(F)cc(S(N)(=O)=O)c2)c1
",2.4296,0.885976665081,3.173002303991204
"C[C@@]1(C(=O)N2CCO[C@H](/C(N)=N/O)C2)CCCO1
",-0.4707,0.313209294277,3.979387317142216
"O=C([C@@H]1CN(CC(=O)N2CCc3ccccc32)c2ccccc2O1)N1CCCCC1
",2.8558,0.782294197211,2.7866152155456607
"CC[NH+]1CC[C@H](CN[C@@H](C)c2cc(F)cc(F)c2)C1
",1.5401,0.836476387698,4.546469599151333
"C[C@H](CO)NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O
",0.0887,0.800651458941,2.6135042073848176
"CCn1cc([C@H](NC(=O)c2ccc(OC)c(OC)c2)c2ccc(F)cc2)c2cc[nH+]cc21
",4.151,0.456895717795,3.44798805930008
"C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
",3.2877,0.656293780841,2.3879979665676547
"CS[C@H]1CCC[C@@H]1NC(=O)N(CCO)CCc1ccccc1
",2.5171,0.8097472425839999,3.1807703692161806
"Cc1ccc(O[C@@H](C)CNC(=O)C(=O)Nc2c(C)ccn(C)c2=O)cc1
",1.52434,0.8018094870710001,2.8425899818348075
"O=C(NCCc1nc2ccc(F)cc2[nH]1)c1cc(=O)c2ccccc2o1
",2.7809,0.588224585455,2.2535008740790445
"Cc1[nH]nc(O)c1CC(=O)N1CCC[C@@H](c2nnc(C[NH+](C)C)n2C)C1
",-0.8545799999999999,0.672910084059,4.077728714229174
"Cc1ccc(NC(=O)[C@@H](C)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1F
",2.74282,0.590407462847,2.6174382859311915
"CCCn1ncc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c1C
",0.70902,0.829742378995,2.273241049494448
"Cc1cnc(CCNC(=O)C(=O)Nc2ccccc2N2CCCCC2)s1
",2.73922,0.7876123277670001,2.3164067202328913
"CN[C@@H](c1cccnc1)C(C)(C)[NH+](C)C
",0.2652,0.761124654235,3.9908865743386603
"Cc1ccc(CCC(=O)N2CCC(NC(=O)c3ccoc3C)CC2)o1
",2.84304,0.898377747852,2.3393311928396976
"C[NH+](C)[C@@H](CNc1cc(-c2ccccc2F)nc2ccnn12)c1ccccn1
",2.2281,0.542436970472,3.6789362566076615
"C[NH2+][C@@H]1CCC[C@H]1CCn1nc(C)nc1C
",0.64694,0.829126939532,4.4554702126524806
"Cc1ccccc1NC(=O)CCN(CC(F)(F)F)C1CCCC1
",4.13052,0.8189174127959999,2.148644580666142
"CC[C@H](CCO)C[NH2+][C@@H]1CCSc2ccccc21
",2.1955,0.830443382573,4.273702547911447
"CC1CCC2(CC1)NC(=O)N(CC(=O)Oc1ccc(Br)cc1)C2=O
",2.8552,0.481735883004,2.7741209495362438
"COc1ccccc1OCC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2
",2.7556,0.805002698484,2.7399978740426767
"NC(=O)c1ccccc1O[C@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl
",3.944,0.546831432024,2.7452070220281275
"C#Cc1cccc(N(C(=O)[C@H](C)N2C(=O)NC3(CCCC3)C2=O)C(C)C)c1
",2.6624,0.654512516712,3.760254764799401
"CC(C)c1nnc(NC[C@H](Cc2ccc(F)cc2)C(N)=O)s1
",2.5567,0.819019498492,2.825712682834993
"COc1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1
",1.6788,0.840941733278,1.9194930046589145
"CCCCN1C(=O)c2ccccc2N[C@@]1(C)c1cccc(OCCC)c1
",5.0161,0.729355716242,2.8243475291979885
"C[C@@H]1CCN(S(=O)(=O)c2cccc3nsnc23)[C@H](C)C1
",2.5004,0.853623503649,3.2789954997285515
"CC1CCN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)CC1
",1.1912,0.825210073945,2.7466292277965607
"COc1ccc(Br)c(C(=O)NNC(=O)[C@@H]2CCO[C@@H]2C)c1
",1.6437,0.8136768698379999,3.1665245089299514
"Cc1nc2ccccc2n1CCCNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
",1.69462,0.365713295439,2.2678352369703556
"Cc1ccc([C@H](C)NC(=O)c2csc(C#CCN)c2)s1
",2.91922,0.849298787152,3.2450202399371704
"Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1
",3.1937,0.8384878903599999,4.161898513739631
"Cc1ccc(Cn2cc(NC(=O)Nc3ccccc3C(F)(F)F)cn2)cc1
",4.90262,0.652847472552,2.066292965886605
"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)N1CCC[C@@H]1c1cccn1C
",4.57462,0.772831757058,2.7949394565987262
"CN(C)c1ccc([C@H](O)CNC(=O)C2CCCC2)cc1
",2.0924,0.869197445264,2.3934397454316745
"COc1cc(/C=C/C(=O)Nc2cnccc2C)ccc1OC(F)F
",3.65192,0.79760144676,2.2224465812575267
"Cc1cccc(C)c1C(=O)N(C)c1ccc(S(C)(=O)=O)cc1
",2.98354,0.8655201813299999,2.0223507365870166
"COc1ccc(NC(=O)Cc2cccc(Br)c2)cc1
",3.6389,0.909507499903,1.5123617640373368
"COCCNc1nc(-c2ccccc2)no1
",1.7949,0.782268776328,2.0580545309948146
"C[C@H]1CCC[C@@H](OC(=O)Cc2cccc(OCC#N)c2)C1
",3.25338,0.7672661566500001,2.976550742351701
"O=C(CN1CCCOC1=O)NCc1nccc2ccccc12
",1.6933,0.939812920981,2.314830568725218
"CN(C)C(=O)[C@H]1CCC[NH+]1CCCc1ccccc1
",0.7547,0.845228994905,4.120329655187638
"C[C@H](Sc1ccccn1)C(=O)N[C@@H]1CCc2cc(Cl)ccc21
",4.0193,0.8290434277500001,2.9207154241612354
"C#CCN(C(=O)N[C@H](c1nccs1)C1CC1)[C@H]1CCS(=O)(=O)C1
",1.4261,0.820633705704,3.813442519893367
"COC(=O)c1ccccc1N[C@H]1SC(=O)N(c2ccc(C)c(C)c2)C1=O
",3.72804,0.803216710584,2.7922133296137894
"CO[C@@H]1CCC[C@@H](OC(=O)c2ccco2)C1
",2.394,0.739827237933,3.0223384400772293
"COc1ccccc1C1=N/C(=C/c2ccc(Cl)o2)C(=O)O1
",3.2861,0.633648862029,2.4604359281244768
"CC(C)(C)C(=O)Nc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1
",3.2583,0.838696002245,1.9947234670355272
"C#CCN1CCN([C@@H](C)C(=O)Nc2c(C)cccc2CC)CC1
",2.13522,0.8491911177179999,2.6605373150470393
"Cc1cc(S(=O)(=O)/N=C([O-])/C=C/c2ccnc(Cl)c2)c(C)s1
",2.57424,0.4780394703600001,3.3559318187252183
"CC(C)(C)OC(=O)Nc1ncc(CO)o1
",1.5139,0.786489891059,2.729765041880839
"C=CC[NH+](Cc1ccc(O)cc1O)Cc1ccccc1F
",2.008,0.715621133777,3.838721658757004
"C[C@H]1CCC[NH+](Cn2nccc2-c2ccncc2)CC1
",1.6075,0.928285230232,4.342565303230136
"COc1ccc(OCCN(C)C(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1
",3.0075,0.6389036842220001,2.584371114966308
"C#CCN(C(=O)Nc1cccc(-c2ncon2)c1)[C@H]1CCS(=O)(=O)C1
",1.3908,0.834958437508,3.3626854013538563
"C1C[C@H]([NH2+]C(C2CC2)C2CC2)CN1
",0.1003,0.64955921282,4.612407685793049
"Cc1ccc(NC(=O)C(=O)NCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1
",1.69914,0.538326697537,3.981424303690885
"O=C(Nc1nccs1)c1sc2ccccc2c1[O-]
",2.6837,0.778394774975,2.680468088713809
"COc1ccc(N/C(=N/C(=O)c2ccc(Cl)cc2)NC[C@@H]2CCCO2)cc1
",3.7255,0.5867065538440001,2.6881349499171416
"Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N(C)C1CCC(C)CC1
",2.45054,0.789675395399,2.4324072418598397
"CC[C@H]1CCCN(C(=O)CCCNC(=O)c2ccc(OC)cc2)C1
",2.8538,0.7754934803,2.3215035219682
"CCSC[C@@H](Cc1nc2ccccc2n1CC)[NH2+]C
",1.9136,0.8444314056219999,3.67754175803362
"NC(=O)c1csc(CNc2ccc(CC[NH+]3CCCCC3)cc2)c1
",2.0704,0.72322616456,3.468785771022985
"COc1ccc2c(c1)C=C(C(=O)N1CCc3[nH]ncc3C1)CO2
",1.779,0.924459234585,2.74426904966729
"C=CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C(C)=O)cc1
",3.4052,0.558256236887,2.0794607760179904
"CC(C)(C)C[NH+]1CCC(Oc2cccc(C#N)c2)CC1
",2.03048,0.919161048046,3.664833652534295
"O=C(CCCOc1ccccc1)N1CCc2ccccc21
",3.4349,0.7694107114319999,1.7464068958664107
"CC(C)N(C(=O)c1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1)C(C)C
",3.5548,0.806660517905,2.9178103992823328
"COc1ccc(OC)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1
",4.2783,0.580526285155,1.8621915190708729
"O=C(N[C@H]1c2ccccc2C[C@H]1O)c1cccc(Cl)c1F
",2.8672,0.889315354156,2.849465227358221
"CC(C)[NH+](CC(=O)N1C[C@H](C)O[C@@H](C)C1)C1CCC1
",0.468,0.821392339407,4.5183329134175345
"Cc1ccc(Cn2ccc(NC(=O)C3=CC(c4ccco4)=NS(=O)(=O)N3C)n2)cc1
",2.33472,0.6755040385709999,2.8882714988015383
"CC(C)NC(=O)C[NH+]1CCC[C@H]1C(=O)[O-]
",-2.6918,0.562729276099,5.20468370226191
"CCC(C)(C)C1CCC(=NNC(=O)[C@H](O)c2ccccc2)CC1
",3.8186,0.7862360745870001,3.0018017381239623
"COc1cccc([C@H](CNC(=O)Nc2nccs2)[NH+]2CCCC2)c1
",1.6932,0.7508986864910001,3.8956607100742118
"CCc1ccc([C@@H]2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1
",4.15002,0.7234834427150001,2.8902272741289683
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1cccc(F)c1)NCC1([NH+]2CCOCC2)CCCCC1
",-1.1667,0.447798327284,5.159280502032591
"C/C(=N\NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2cccs2)cc1
",4.37102,0.333941097265,2.1933872195513797
"CCc1cccc(NC(=O)c2c(N3CCCC3=O)c3cc(OC)ccc3n2C)c1
",4.1284,0.684212118418,2.3285031954424245
"CCOC(=O)CC[C@H](C)NC(=O)c1n[nH]c2c1CCC2
",1.36,0.778395504523,2.8638183168602467
"CSc1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1
",3.0566,0.832064835827,2.0665068059408664
"CN1C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)N(C)C1=S
",0.5535800000000001,0.389516347155,3.0131509618380217
"O=C(Nc1ccc(-n2cccn2)nc1)[C@H]1CC(=O)N(c2ccccc2)C1
",2.2589,0.786672924839,2.607292276982209
"CC[C@@H]([NH2+][C@H]1CCCS(=O)(=O)C1)c1ccccc1OCC(=O)N(C)C
",0.7453,0.781933581509,4.079142204250021
"C[C@H](C(=O)Nc1ccccc1)N1CCN(c2ccccc2O)CC1
",2.5414,0.905321185094,2.1993372127020194
"CS(=O)(=O)Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1
",2.5741,0.880788822267,2.2210411100767513
"CC(C)(C)[S@@](=O)CCNC(=O)N1CCc2ccccc21
",2.3059,0.931203213697,2.994720125052055
"CS[C@H](C)c1cccc(NC(=O)C[C@H](O)c2ccc(Cl)cc2)c1
",4.8262,0.7507619225830001,2.903828096816444
"CCO[C@@H]1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
",3.5634,0.8292960701119999,2.491680679497609
"O=C(Cc1ccccc1F)NNC(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.2635,0.716983504332,3.2316021370119925
"C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)COc1ccc(F)cc1F
",4.87,0.715051646178,2.545727354199318
"CCOc1ccc(NC(=O)c2cccc(NN)n2)cn1
",1.4132,0.56792115818,2.195655876363098
"Cc1c(Cl)cc(S(=O)(=O)NNC(=O)CC2CCCCC2)cc1[N+](=O)[O-]
",2.83652,0.5683661707909999,2.4741779330092206
"O=S(=O)(Nc1cccc2cccnc12)c1ccc(F)cc1F
",3.3138,0.790957890469,1.9999789403133068
"COc1ccc(CCC(=O)N2CCCN(C(=O)CC3CCCC3)CC2)cc1
",3.269,0.757246064854,1.9985425298853572
"COc1cccc(OC[C@H]2CCCN(C(=O)c3ncoc3C3CC3)C2)c1
",3.4918,0.774954717046,2.9101897911522503
"Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)c(C)c1
",0.36414,0.5893911776240001,3.6448426090204085
"CCc1nn(C)cc1CNC(=O)N1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1
",0.5812,0.853972570721,5.4215329614733525
"COCCn1nc(C)c(NC(=O)CSc2ccc(F)cc2)c1C
",3.0162400000000003,0.780800109251,2.137561167204604
"COc1ncnc(N)c1C[NH+]1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1
",0.8231,0.5947625244420001,4.094454474274503
"O=C(NNc1ccccc1)Nc1cnn(CC(F)(F)F)c1
",2.594,0.757934830113,2.351816762544294
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)NC1CCN(S(C)(=O)=O)CC1
",1.29704,0.848349250596,3.144910159938811
"O=C(NC(C1CC1)C1CC1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1
",2.5346,0.84415872133,2.6910345268762206
"CC(C)c1ccc(S(N)(=O)=O)cc1
",1.4574,0.791251209096,1.6022180305518139
"C[C@@H]([NH2+]C1(CNC(=O)c2ccc(F)nc2)CCCC1)c1ccccc1
",2.5879,0.7909366574050001,3.5932946917113853
"O=C(NC[C@H]1CC[NH+](Cc2ccccc2F)C1)c1ccc[nH]1
",0.9886,0.768595590189,4.171849902183212
"COc1cc(CC(=O)[O-])cc(Br)c1O
",0.4557,0.8742594550120001,2.720106781118334
"CC(=O)C[C@@H]1CCCCCN1C(=O)c1ccc(Cl)c(Cl)c1
",4.3573,0.791962896322,2.4922671157547107
"CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
",1.5805,0.748909426145,2.3563838760236098
"CCCn1c(C)cc(C(=O)Cn2nc(C(F)(F)F)c3cnccc32)c1C
",4.16134,0.61417193781,2.683485394122382
"CCCOc1cc(N(C)CCc2cccs2)c(N)cc1F
",3.9371,0.760868646747,2.426252746898923
"COC(=O)c1ccc(/C=C/C(=O)NCc2ccnc(OC)c2)cc1
",2.2064,0.652175465194,2.0622742067049504
"CC[NH+](CC)C[C@@H]1CCN(Cc2nnc(-c3ccccc3C)o2)C1
",1.79162,0.847240660803,3.62983754715018
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1c[nH]ccc1=O
",4.07792,0.6934789454989999,2.5131487202328917
"COc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1
",2.9649,0.558715179132,2.4173011589077835
"CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3F)cc2)CC1
",3.8497,0.5643653032079999,2.0133727595464532
"COc1cccc(C[NH+]2CCCC[C@@H]2c2cc(=O)[nH]c(-c3ccncc3)n2)c1OC
",2.1592,0.656730091639,4.2051294570449915
"COCc1cc(NC(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)ncn1
",2.8818,0.897394420857,2.8839293070960004
"COc1cc(OC)c(NC(=O)c2sc3ncnc(N4CCCC[C@@H]4C)c3c2C)cc1Cl
",5.3014199999999985,0.536858631078,2.9566301166968216
"CN(Cc1nc(Cc2ccccc2Cl)no1)[C@@H]1CS(=O)(=O)C[C@H]1O
",0.9035,0.8462146877240001,3.4537442083435352
"CC1=N[C@@H](C[NH+](C)Cc2cccc(-c3nc(C)c(C)c(=O)[nH]3)c2)N=C1
",0.93984,0.863878311707,4.665114072381887
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cccs1
",0.6962,0.7734962133679999,4.216321566333166
"C[C@H]1CCC[C@@H](NC(=S)NNC(=O)C2CCCC2)[C@@H]1C
",2.4966,0.540744326064,3.2140958383290563
"CCC[NH2+]C[C@@H]1CCCO[C@H]1c1ccc2ncccc2c1
",2.6759,0.854408701142,3.9362926530216775
"CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Br)cc2)c1
",2.7169,0.7867272670029999,1.818811125668338
"C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
",1.8745,0.894484309251,3.045493481587678
"CC(=O)Nc1cccc(NC(=O)/C=C/c2cc(C)n(C3CC3)c2C)c1
",4.05014,0.779120380106,2.214523476979318
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H](C)SC2=N1
",4.5936,0.650302091665,3.3162050729216555
"O=C(CC[C@@H]1CCCC[NH2+]1)NC1COC1
",-0.6025,0.68223539912,4.291382164678554
"O=C1N=C(N2CCCC2)S/C1=C\c1ccc([N+](=O)[O-])cc1
",2.6609,0.474955420873,2.2776043896629385
"CC(C)(C)C(=O)NCCCC(=O)NC(C)(C)c1ccc(F)cc1Cl
",3.7729,0.739450324033,2.443566869924084
"C[C@@H]1CC=C(c2csc(NC(=O)CSCC3=NC(=O)C4=C5CCC[C@H]5SC4=N3)n2)S1
",4.6142,0.61673267555,4.6216854252147535
"COc1cc(C[NH+]2CCC([C@@H](O)c3ccc(F)cc3)CC2)cc(Cl)c1OC
",3.0248,0.782471665332,3.745765470004344
"CC(=O)N[C@@H](C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCCC1
",2.5340000000000003,0.666363171605,2.83865729825672
"O=C1/C(=C\c2ccc3nccnc3c2)SC(=S)N1c1cccc(O)c1
",3.7412,0.535297106584,2.434376236176641
"Fc1cnc(N[C@H]2C[C@H]3CCCc4cccc2c43)nc1
",3.5925,0.8823821927330001,3.390696202839002
"O=C(c1cccnc1)N1C[C@@H]2CCCC[NH+](Cc3cccc(F)c3)[C@@H]2C1
",1.9303,0.919974094921,4.16227328312424
"COc1cccc(CN(C)[C@H]2CC[NH+](Cc3ccccc3)[C@@H](C)C2)c1O
",2.4686,0.8353094726710001,4.121749352716098
"CC(=O)Nc1cccc(C(=O)NCc2ccccc2F)c1
",2.7141,0.903320776204,1.6016767364686777
"CCc1ccc(N2CCN(C(=O)c3cccs3)[C@@H](C)C2=O)cc1
",3.188,0.8553471307870001,2.617085920816269
"N#C/C(=C\C=C\c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
",4.34368,0.566094137561,2.3957779477574768
"Cc1noc(C)c1CCC(=O)N1CCC[C@H](n2cc[nH+]c2)C1
",1.70334,0.8701216190340001,3.8675077467874335
"O=C([O-])c1cncc(N[C@@H]2C[C@@H]2c2ccccc2)n1
",0.8081,0.8872104805869999,3.4573924990104836
"CSc1nccc(NC[C@@H]2CCCC[NH2+]2)n1
",0.7263,0.6108389152929999,4.286781824500096
"COc1ccc2c(C(=O)NCC(C)C)cc(=O)oc2c1
",2.1874,0.8710115866920001,1.9862229282585704
"Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3[C@@H](C)CCC[C@H]3C)C2)cc1
",3.63672,0.8017306519990001,3.0033444109823915
"COc1ccc(-c2nc(CC(=O)NCc3ccc(C)cc3)cs2)cc1OC
",3.99462,0.647473506989,1.9527481396602
"COc1cccc(NC(=O)Nc2ccc3c(c2)CC(=O)N3C)c1OC
",2.8667,0.88926156442,2.1698020054074116
"C[C@H]1C[C@@H](NC(=O)c2ccc(-c3ccco3)[nH]c2=O)CN1c1ccccc1
",3.0321,0.738565422059,3.1556009535800387
"Cc1ccc([O-])c(C[NH+]2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)[nH+]1
",0.85882,0.8476231607350001,4.708642539592998
"CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccn(CC)n3)sc2c1
",4.1534,0.442278064409,2.4640632731695757
"CC1CCC(C)(NC(=O)Cc2cccc(OCc3cccnc3)c2)CC1
",4.2881,0.8090677703010001,2.3428953356175075
"[NH3+]C1(Cc2cccc(O)c2)CCC(c2ccccc2)CC1
",3.2732,0.876600297016,2.784766949562057
"CN(C)c1cc(C(=O)Nc2cccc(Cl)c2Cl)ccn1
",3.7067,0.913556282943,2.020032718468361
"CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1CCN(C(=O)C2CC2)CC1
",2.1302,0.7821479632260001,2.1595410062011258
"CCc1ccccc1-n1cc([O-])c(C(=O)NCc2[nH+]ccn2C)n1
",0.5909,0.7584694978659999,3.764626242904045
"CCCSCC(=O)N1CCC[C@H]1C(=O)Nc1nc2ccccc2s1
",3.369,0.784227498132,2.6660770120331225
"C[C@H]1C[C@H]([NH+]2CC=C(c3c[nH]c4cc(F)ccc34)CC2)C(=O)O1
",1.683,0.8352562368340001,4.6944759847426205
"CC[C@]1(C)CC(=O)NC(=O)[C@@H]1c1ccccc1Br
",2.9955,0.844907393428,3.4570034113337385
"NC(=O)c1ccc(C(F)(F)F)nc1N[C@H]1CC=CCC1
",2.7199,0.8349556451469999,3.1315830621149914
"CO[C@]1(C)C[C@@H](NC(=O)N2CCS(=O)(=O)[C@H](C)[C@H]2C)C1(C)C
",1.4069999999999998,0.8380228538079999,4.749245387481974
"COCCN1C(=O)/C(=C/c2c(N[C@@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S
",4.023619999999998,0.389787318257,3.081826002173557
"COc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1
",1.8308,0.830862725266,2.2426508038741666
"C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",3.7455,0.464960176657,2.3909195853166167
"Cn1nc2n(c1=O)CCN(S(=O)(=O)Cc1ccccc1F)C2
",0.0665,0.8214189121850001,2.6963208351186623
"C[C@](O)(CNC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)cc1
",2.634,0.8049029087690001,2.8159855749360343
"C[C@H]1CN(c2ccccc2C[NH2+][C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1
",0.5507,0.887108909038,4.265147808303675
"C[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(COC(C)(C)C)cc1
",3.8202,0.79739754764,2.518305477664562
"CCc1ccccc1NC(=O)C(=O)N[C@H]1CC[NH+](CC2CCCC2)C1
",1.1511,0.7108247463699999,3.955269127326944
"CC[n+]1cc(NC(=O)CSC2=N/C(=C/c3cccnc3)C(=O)N2c2ccccc2)on1
",2.4926,0.470725441479,2.961639088217781
"O=C(C1=Cc2cc(F)ccc2OC1)N1CCc2c(cccc2[N+](=O)[O-])C1
",3.0946,0.605972720997,2.6476852067193786
"COc1ccc2c(c1)[C@@H]([NH2+]CCN(C)C1CCCC1)CC2
",2.1203,0.872289572585,3.635725001565904
"CCOc1ccc([C@H]2CCCN2C(=O)Cc2ccc(OC)cc2)cc1
",4.0001,0.770170991791,2.2589369994036925
"O=C1CCc2cc(S(=O)(=O)/N=C(\[O-])C3CCCC3)ccc2N1
",1.209,0.676017436109,2.925402265375343
"O=S1(=O)C[C@H]([NH2+]CCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1
",1.0798,0.753905585391,4.1520990839900005
"CNC(=O)c1cccc(N[C@@H]2CS[C@H](C)C2)c1
",2.3521,0.865804097496,3.2579806268370124
"Cc1cc(N)n2c(nc3ccccc32)c1C#N
",2.2498,0.63539072173,2.5058396587636342
"Cc1cccc(N2CCN(C(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])CC2)c1C
",1.28434,0.786192377298,3.3685879185357352
"O=c1[nH]c(-c2cnccn2)nc2c1CC[NH+](C[C@@H]1CCCO1)CC2
",-0.6106,0.818043362116,4.578097336527102
"CC(=O)Nc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1
",5.4272,0.34652031571099995,2.0473374949042977
"CC(C)N[C@]1(C#N)CCC[C@@H](O[C@@H]2CC[C@@H](C)[C@@H](C)C2)C1
",4.03068,0.8199196963809999,4.279006624942149
"C[C@@H]([NH2+]C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cn1
",2.9279,0.8358434877959999,3.7233822969478254
"Cc1cc(C)cc(OC[C@@H](C)NC(=O)CC2CC[NH+](C)CC2)c1
",1.50174,0.8424644604770001,3.772007026585501
"C[C@H](O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
",3.0775,0.840933535569,2.7730086966849954
"CC[C@H](C)NC(=O)c1cc(C)c(C#CCN)s1
",1.89502,0.809940077285,3.2871017597833263
"c1ccc2c(OCn3nnc4ccccc43)cccc2c1
",3.621,0.558311997996,1.94736230175085
"Cc1nnc(S[C@@H](C)[C@@H](C)O)o1
",1.23942,0.73163539913,3.701889741019678
"C[C@H]1CN(C(=O)C(=O)NCC2CCC2)c2ccccc21
",2.053,0.841536337602,2.841382602574532
"C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O
",2.4319,0.8648741824200001,3.0702718776891156
"CS[C@H]1CCCC[C@@H]1[NH2+][C@H]1CCN(C(C)C)C1=O
",1.2333,0.8449024359880001,4.822862798599862
"CCOc1cc(NS(=O)(=O)c2cccc(F)c2)ccc1OC
",3.0338,0.876622301018,1.7679657279307666
"CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)cc2N1
",4.4494,0.7235952320899999,4.446582453941167
"COc1cccc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccc(Cl)cc4)nn32)c1
",3.3813,0.69194473217,3.0689717645596275
"COC(=O)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1
",2.984,0.649172038893,2.5290301367792267
"CN(C1CC1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
",2.672,0.439661017236,2.5704154961528243
"C[C@H](CNC(=O)N1CCN(c2ncccc2F)CC1)[S@](C)=O
",0.8193,0.90289613894,3.373281916685104
"C[C@@H](NC(=O)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccccc1
",3.5057,0.8593135185680001,2.66713223675273
"CCNS(=O)(=O)[C@@H]1CCN(c2ccc(C#N)cc2C(F)(F)F)C1
",2.09508,0.908910312519,3.1822626950098165
"CC(C)Oc1ccc(NC(=O)C(=O)NC2CCCCCCC2)cc1
",3.6414,0.80556715801,1.919288233854271
"CNc1cc(CN(C)C[C@@H]2CC[NH+](C)C2)ccc1[N+](=O)[O-]
",0.6029,0.606705352652,4.237156869672656
"CCc1nc(C)c([C@H](C)OC(=O)CC(C)(C)C)s1
",4.05432,0.7456304370929999,3.2346543397917973
"O=C(Cc1ccon1)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.5428,0.931894547492,3.1660694220874053
"O=c1cc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)nc2sccn12
",4.8591,0.29022407344,2.690940940535082
"CC(=O)Nc1ccc(F)c(NCc2ccc(OC(F)F)cc2)c1
",3.9976,0.8145894069740001,1.9339556383584495
"COc1ccccc1[C@@H]1CCC[NH+]1CC(=O)NC1(C#N)CCCCCC1
",2.14778,0.7974429777940001,4.1489026113831935
"COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(F)cc3c2=O)cc1
",3.92912,0.436190718184,2.2275660316942703
"CCCN(C(=O)Cc1c(C(=O)[O-])c(C)cn1CC)c1cccc(Cl)c1
",2.81902,0.756174092445,2.8952211456789048
"O=C(NCc1ccc2c(c1)OCO2)c1cnn2cccnc12
",1.388,0.798313244329,2.24191625659504
"Cc1csc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)n1
",3.27556,0.668934659573,2.2652910062011244
"COc1ccc(OC)c2c1=C[C@@H](C(=O)N1CCN(C(=O)c3ccncc3)CC1)[NH+]=2
",-2.0537,0.683951340008,3.554265304766812
"O=C(NN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S)c1ccccc1O
",4.0611,0.5593417991740001,2.588644585319802
"C[C@H]1C[C@H](C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1
",2.2953,0.870055860589,2.6713021480802013
"CC(C)N(CCCC(=O)[O-])C(=O)Cc1c(F)cccc1F
",1.2744,0.770321210578,2.7200628512014
"CCn1cnnc1CNC(=O)c1cccc(C(=O)OC(C)(C)C)c1
",2.1833,0.851943393547,2.2529572795144936
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc(Cl)c1Cl
",4.1947,0.8093874916830001,3.4833103313079463
"COc1ccc2[nH]cc(C(=O)NCC(=O)NCC(C)C)c2n1
",1.0735,0.75358979275,2.30005526134817
"O=C(NC[C@H]1CCCO1)Nc1cccc(COc2cccc(F)c2)c1
",3.7052,0.816416584671,2.406201936179245
"CCCn1c(N)c(N(CCOC)C(=O)c2cc3ccccc3o2)c(=O)[nH]c1=O
",1.5682,0.6409407265420001,2.5116507399289354
"CN(C)S(=O)(=O)c1ccc(I)c(C(=O)Nc2nc[nH]n2)c1
",0.9119,0.724927147651,2.9077893694200228
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)N2NC=C(C(N)=O)C2=N1
",1.9475,0.640653927042,2.951042476493116
"CCCc1cc(NC(=O)N[C@@H](C)c2ccc(N3CCCC3=O)cc2)n(C)n1
",3.3821,0.8032149107350001,2.838849680530659
"Fc1cccc(F)c1N[C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",2.6613,0.8726189215219999,4.3029092051346645
"C=C1c2ccccc2C(=O)N1[C@](C)(CC)C(=O)[O-]
",1.0317,0.808543495297,3.5046588815266566
"Cc1nc(N(C)C)sc1C[NH+]1CCC[C@H](CN2CCOCC2)C1
",0.64462,0.869231663377,4.41677339838987
"CS(=O)(=O)[N-]c1cccc([C@H]2C=c3cc(F)ccc3=[NH+]2)c1
",0.0261,0.893782115474,4.851964422772649
"Cc1cc(C(=O)CN2CCS(=O)(=O)CC2)c(C)[nH]1
",0.54464,0.829992935359,2.6759576551912865
"CN(Cc1cnc(C2CC2)s1)[C@H]1CCN(CC(F)(F)F)C1=O
",2.6155,0.828562143418,3.4737441204138086
"CC(C)(C)OC(=O)N1CC[C@@H](CNCC(=O)c2cnccn2)C1
",1.5059,0.8358163187630001,2.9352039015855014
"CSc1ccc(C(=O)Oc2ccc(C)cc2[N+](=O)[O-])cn1
",3.23932,0.278900043862,2.243023461280977
"CCCOCC(=O)N1CCC(C(=O)c2ccc(C)cc2)CC1
",2.84292,0.595236228902,1.9521025135143013
"CCC[NH2+][C@H]1c2ccccc2CCC[C@@H]1Cc1nccs1
",3.3528,0.8274877914929999,4.085817715056418
"CC(=O)NC1=NN(C(C)=O)[C@H](c2cc(Br)ccc2OCCOc2ccccc2C)S1
",4.21632,0.5871086385600001,3.0190221586026045
"CC[C@@H]([NH3+])c1ccn(Cc2ccncc2Cl)c1
",2.2778,0.8908965317249999,3.778348498913761
"CCOC(=O)N1CCN([C@@H](c2ccc(OCC)cc2)c2sc3nc(C)nn3c2O)CC1
",3.06702,0.61593447492,2.989846634661616
"Cc1ccc(Cn2nccc2NC(=O)C(=O)Nc2cn[nH]c2)s1
",1.60162,0.637491783683,2.718150262484325
"CC[C@@H](Oc1ccc(N)cc1)C(=O)c1cc(C)c(C)cc1C
",4.23436,0.636669869122,2.5915364281061155
"CN(Cc1ccccc1)C(=O)[C@]1(C)Sc2ccccc2N(C)C1=O
",3.1724,0.794492317462,2.7500410413846925
"O=C(NC[C@@H]1COCCO1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
",1.8635,0.656869866513,2.8096937344411486
"Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c1
",4.55922,0.537002076318,1.9370144865013132
"COc1cc(OC)cc(C(=O)N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)c1
",2.2635,0.8258880943160001,3.176283724940029
"CC1CCN(C(=O)[C@@H](C)S(=O)(=O)[C@@H](C)[C@@H](C)O)CC1
",0.8175,0.8451891114769999,3.5783681151905498
"O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
",2.4013,0.794127397434,2.963368335221248
"CCCC(=O)Nc1cccc(C(=O)N[C@@H](C(=O)[O-])c2c(C)n[nH]c2C)c1
",0.98614,0.690459659129,3.0703670132540917
"CCSC1=NC(=O)[C@H]2C(=N1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc([N+](=O)[O-])cc1
",3.1712,0.42603583634,3.9239976462149455
"NC(=O)[C@@H]1CCCN(c2cc(Cl)c(Cl)cc2N)C1
",2.2773,0.8215433535169999,2.651754289689924
"CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1noc2c1CCCC2
",1.9827,0.907020880715,2.7709885432823502
"NC(=O)[C@H]1CC[C@@H](C[NH2+][C@H]2C[C@@H]3CC[C@H]2C3)O1
",-0.2287,0.735205938556,5.76525990915785
"C=CC[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21
",4.5285,0.383320735383,2.56967099469329
"CCS[C@@H]1CCC[C@@H](N/C(NCc2ncnn2C)=[NH+]\C)C1
",-0.375,0.529838121608,4.413176896197856
"CCC[C@H](NC(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1
",3.49084,0.631193320097,2.777644826495287
"O=C(C1=c2ccccc2=[NH+]C1)[C@@H](S[C@H]1NN=C2CCCCCN21)c1ccccc1
",0.6709999999999999,0.7816160566,4.570903653458647
"COc1cccc2cc(-c3csc(NC(=O)NCCc4ccccc4)n3)oc12
",4.9291,0.466172038977,2.2029788392217617
"COc1ccc2c(c1)=C[C@@H](CN(C(C)=O)C(C)(C)C)C(=O)[NH+]=2
",-1.0207,0.8170406373899999,4.266349244272998
"CC(C)c1[nH+]c(-c2ccccc2C2CC2)c(N)n1N
",2.266,0.8296461401999999,3.4880761624594294
"COC(=O)c1c(NC(=O)N(C)CC(C)(C)O)sc(C)c1C
",2.38614,0.836849676259,2.583325671714221
"Cc1ccc(OCC(=O)N2CCc3c(sc(N)c3C#N)C2)cc1
",2.4741,0.938297945408,2.3403811930921776
"COc1cc(OC)cc(C(=O)NCCN2CCN(C(=O)c3cc(C)on3)CC2)c1
",1.18802,0.752073102678,2.2171885612960853
"COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(Cl)cc1)CO3
",3.82242,0.463304336477,2.532463795817661
"O=c1oc2ccccc2n1CCSCc1ccco1
",3.1209,0.66243229225,2.326412954513529
"CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(C)c(Cl)c2)n1
",3.52782,0.773593922996,2.3451679519190134
"CCOCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2
",5.0675,0.55749031232,3.2948864410189773
"CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1CCCC(C)(C)C1
",3.4048199999999995,0.883570757871,3.8577572176673183
"Cc1noc(C)c1[C@H](C)NC(=O)c1ccc2c(c1)[nH]c(=O)n2C
",1.96244,0.776883424372,2.9847747120250614
"Cc1cccc(-n2ccnc2S[C@@H](C)C(=O)N(C)CC(=O)NC2CC2)c1
",2.39832,0.7583596908169999,2.7992633296137868
"Cc1nc(C(C)(C)NC(=O)NC[C@H](C(C)C)[NH+]2CCCC2)sc1C
",1.99754,0.7363012543449999,4.521349839406419
"C[NH+](C)CC(=O)NC[C@@H]1CCCC[C@@H]1O
",-1.2018,0.581577896866,4.190294630967352
"CCOC(=O)CCCNC(=O)N[C@@H]1CCCc2c1cnn2C
",1.44,0.621184179371,2.8429877184286947
"CC(C)OC(=O)c1cccc(-c2nnn(CC#N)n2)c1
",1.42888,0.788657112764,2.4317570041826464
"O[C@@H](C1CC[NH+](Cc2cnc(-c3ccccn3)s2)CC1)C(F)(F)F
",1.9232,0.883284747747,4.339342209751007
"N#C[C@@H]1CCCO[C@H]1c1ccccc1OC(F)(F)F
",3.57648,0.805038453135,3.2955309130492765
"CCCc1c(C(C)(C)S(C)(=O)=O)nn(C)c1N
",1.2345,0.892467764007,2.9147023600158697
"COC(=O)c1cncc(NCC2(O)CCCC2)n1
",0.9802,0.787057844656,2.593349362643499
"C[C@H]1CCC[C@@H](C(=O)Nc2nn(C)cc2C(N)=O)C1
",1.2838,0.8712680877519999,3.1871754145564757
"Cn1c(CNC(=O)Nc2cccc(F)c2)nnc1SCc1cccnc1
",2.9632,0.643825364374,2.2104485663867384
"CC[C@H](NC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(C)nn(C)c1C
",3.18814,0.854128021049,3.588398618668436
"C[C@H](CNC(=O)CCC(=O)c1cccs1)[NH+]1CCc2sccc2C1
",1.9184,0.743047349642,4.2176508623643985
"Cn1cc(CCC(=O)N2CCC[C@H](n3cncn3)C2)cn1
",0.8079,0.8480513314920001,3.0121714076188684
"Cc1cccc(NC(=O)CNc2ccc(S(=O)(=O)NC(C)C)cc2)c1C
",3.04074,0.686281628995,1.9577792186077565
"Brc1cccc(Cc2noc(CSc3nncn3C3CC3)n2)c1
",3.6416,0.5812517039890001,2.583843791343524
"C[C@H]1CN(CC(=O)NC2CCCCC2)c2ccccc2NC1=O
",2.5301,0.899391990723,2.7411344522848005
"CC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)NC3CCCC3)cc2C)c1
",3.92062,0.601591179412,1.9944107001328568
"C[C@@H](CNC(=O)Nc1cnn(-c2ccccc2)n1)CC1(C)OCCO1
",2.178,0.8399942046879999,3.34944084555754
"Cc1ccc(C)c(OC[C@H](O)CN2CCN(S(C)(=O)=O)CC2)c1
",0.62034,0.835866657746,2.552330755981105
"Cc1ccc(-c2nnc(-c3nnn(-c4cccc(C)c4)c3C)o2)cc1
",3.90956,0.5502383222380001,2.2304377746381814
"Brc1ccc(C[NH2+]Cc2ccccc2CN2CCOCC2)cc1
",2.5449,0.8382278382580001,2.8068637548742874
"O=C(Nc1ccccc1Cl)N1CCC(CO)(C[C@H]2CCCCO2)CC1
",3.9056,0.820842490137,2.8843946917113854
"C[C@H](O)[C@H]1CCC[NH+](CC(=O)NCc2ccc(Cl)cc2)C1
",0.6319,0.760756430872,4.218905824852373
"c1coc(C[NH+]2CCC3(CCCC3)C2)c1
",1.6286,0.7849324483110001,4.870006952950328
"CC[C@@H](C)[C@@H](C)NC(=O)Nc1c(C)nn(CCOC)c1C
",2.70244,0.8089584241429999,3.084809863230824
"CC[C@@H](COC)[NH2+][C@@H](C)c1ccc(-n2cc(C)cn2)c(F)c1
",2.36922,0.8538899662780001,4.108544463973882
"CCCCCO[C@H](C(=O)[O-])c1ccccc1
",1.6844,0.663464427911,2.7889961616523067
"O=C(CC12CC3CC(CC(C3)C1)C2)NCCC(=O)Nc1ccccc1F
",3.877,0.784567531943,3.3489153416212254
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+](C)Cc1ccc(Cl)c(Cl)c1
",2.772,0.814585780534,3.8258021606806314
"C[C@@H](c1cccc(O)c1)N(C)C(=O)Nc1ccc(N(C)C)[nH+]c1
",2.4972,0.909489889512,3.728183503233852
"O=C(CCNC(=O)c1ccc(Br)cc1)N[C@H]1CCC[C@H](C(F)(F)F)C1
",3.8063,0.7369377620309999,2.8719040771597197
"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[NH3+]
",1.1937,0.868303304121,2.654895426496225
"COc1cc(OC)cc(-c2noc(C[NH3+])n2)c1
",0.4957,0.851753585983,2.7300463895328626
"CCOCc1ccc(NC(=O)/C=C/c2cccc(OC)c2)cc1
",3.8836,0.763681667995,1.84521319954726
"O=C1C[C@@H](c2ccccc2F)c2c(n[nH]c2-c2ccccc2)N1
",3.6899,0.7374977509110001,2.8871904902766587
"C/C=C(\C)C(=O)N(CC)Cc1cccc(F)c1
",3.1404,0.724173042984,2.2688562139475787
"O=C(CSc1nnc([S-])s1)N[C@@H](Cc1ccccc1)C1CC1
",2.6735,0.612075936413,3.3053736808533682
"C[C@@H](CCc1cccn1C)NC(=O)N1CC[C@H](C)[C@H](O)C1
",1.7585,0.8950983263700001,3.512858515586536
"O=C([O-])COCCNS(=O)(=O)c1ccccc1
",-1.2686,0.649484395824,2.39848753110406
"O=C(CSCC(F)(F)F)N1CCN(C(=O)CC2CCCCC2)CC1
",2.9231,0.744640788415,2.4149887167339905
"CC[C@H](C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4F)CC3)ccc21
",4.2342,0.5315204814710001,2.9010176949127957
"COc1ccc(Cl)cc1C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
",2.7162,0.793854232482,2.3255489559254343
"COCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc(OC)cc1
",3.95502,0.6113156998529999,2.7777731206457137
"Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1
",4.12174,0.590283991873,1.8513208314649408
"Cc1nc(N[C@H]2CCCNC2=O)c2c(C)nn(C)c2n1
",0.67064,0.855534175417,3.126272163014093
"Cc1cnc(-c2cccc(NC(=O)N[C@@H](C)[C@H](C)N3CCOCC3)c2)o1
",2.88072,0.8523203337809999,3.260552889969471
"CC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccc(C(=O)N3CCCC3)cc2)C1=O
",3.2799,0.782094026142,2.5621950545351164
"O=C1/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1CCCc1ccccc1
",4.5188,0.35777234924400003,2.534771302213226
"Cc1cc(N2CCO[C@@H](C)C2)cc(C(=O)[O-])c1N
",0.16582,0.774967984677,3.322606095027443
"Cc1cc(SC(C)(C)C)ccc1NC(=O)C(=O)NC1CCC(O)CC1
",3.24382,0.559150567231,2.469048747488859
"C[C@H]1CCCN(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)C1
",1.6548,0.80789657912,2.6002462083258955
"O=C(Cc1ccc(N2CCCC2=O)cc1)NC(C1CC1)C1CC1
",2.6607,0.874422500074,2.2625019031513496
"CC(C)N1CCO[C@H](c2nccc(Cl)n2)C1
",1.9117,0.7462933450720001,3.2112146231907666
"CC(=O)N[C@@H]1CCCN(C(=O)C[C@H]2CCS(=O)(=O)C2)C1
",-0.0617,0.815078696123,3.1224324977305495
"O=C(CNc1cccc2ccccc12)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21
",4.319,0.425651733318,2.1914272468255582
"Cc1ccc([C@H](C)[NH2+]Cc2ccc(OCc3cccnc3)cc2)cc1
",3.79362,0.692664843264,3.081463685388941
"Cn1nc(NC(=O)c2ccccc2F)c2c1NC(=O)C[C@H]2c1ccccc1
",3.2856,0.7360564076389999,2.9552637979921457
"COC[C@@H](O)C[NH+](C)[C@@H](C)C(=O)Nc1cccc2ncccc12
",0.0838,0.694284561177,3.9591230782740894
"Cc1nn(Cc2nc(C(C)(C)C)cs2)c(C)c1C(=O)[O-]
",1.6657400000000002,0.869516946394,3.031310860703484
"C[C@@H](OC(=O)c1cnsn1)C(=O)Nc1cc(Cl)ccc1Cl
",3.0289,0.85147312559,2.8345177788846847
"CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2N)cc1
",3.444,0.7017590001649999,1.9550011297818752
"CC(C)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
",4.6442,0.38271094895,3.881626718260982
"COC(=O)[C@H]1[C@@H](NC(=S)NC[C@@H]2C=CN=N2)S[C@H]2CCC[C@H]21
",1.8294,0.604735952853,5.173967945630043
"Cn1c(NCc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
",3.51,0.455908096276,2.3310015052656627
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2ccc(-c3nncn3C)cc2)C1
",-0.0538,0.7433928022149999,3.8217753890326818
"COc1ccc(NC(=O)C2CCCCC2)cc1C[NH+]1CCn2c(nc3ccccc32)C1
",3.1624,0.658539865852,3.5643389807770403
"CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)c1ccc(-c2ccccc2Cl)o1
",1.6318,0.869731531106,4.1204475431138015
"CCN(CC)[C@H](C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1)c1ccccc1
",4.1228,0.571849902958,2.915816620409132
"O=C(NCCNC(=O)c1ccc(F)cc1)c1ccccc1
",1.9855,0.830153792394,1.4723397742783233
"CCc1nc2sc(C(=O)NCC(=O)[O-])c(N)c2c(C(F)(F)F)c1C
",1.2478200000000002,0.863090628113,3.1903426940999084
"CCOC(=O)c1c(NC(=O)N(C)[C@H](C)C2CC2)sc(C)c1C
",3.80384,0.8125303650810001,2.884443934737416
"Cl[C@H](CCC1CCCCC1)Cc1ccccn1
",4.592,0.666910683823,2.6986561142983767
"CSCCCCNC(=O)N1CCC[NH+](C(C)C)CC1
",0.8382,0.722011188949,4.068330824313252
"CN1N=C(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CCC1=O
",4.0238,0.704777957748,2.2387374591925777
"O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)C1CCOCC1
",-1.1733,0.721173398472,3.607669289992895
"Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2
",4.12744,0.583021192683,2.8281484811172977
"[NH3+]CCc1n[nH]c(-c2ccc3c(c2)OCO3)n1
",-0.0152,0.8024478894079999,3.1437711972251723
"C[C@@H](NC(=O)COc1cc(F)ccc1F)c1cccc(NC(=O)c2ccccc2)c1
",4.4733,0.577658829447,2.3571403615761
"CC(=O)NCCC1CCN(c2nc3nonc3nc2N2CCCCCC2)CC1
",2.1358,0.835796430145,2.75661392364953
"C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)N/N=C\c4ccccc4Cl)c(=O)c23)C1
",3.9475,0.487415331395,3.3201688351856
"Cc1ccc(F)cc1NC(=O)[C@@H]1CC(=O)NC2=NC(SCc3ccccc3Cl)=NC(=O)[C@@H]21
",3.70642,0.688273448249,3.7251619412385457
"C[NH+](C)CCSc1ccc(NC(=O)c2cccc(F)c2)nn1
",1.1046,0.792841319613,3.1030707517276994
"CC1(C)CCC[C@@H]1[NH2+]C[C@@H](O)c1ccco1
",1.4551,0.821252776824,4.49438098188325
"Cc1cc(C)n(Cc2cccc(NC(=O)CNC(=O)c3cc(C)n(C)n3)c2)n1
",1.95866,0.6873145639910001,2.287822337562071
"Cc1csc(S[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)n1
",4.83792,0.605605544273,2.5267196917113846
"Cc1cnc(N2CCO[C@H](CC(=O)[O-])C2)c([N+](=O)[O-])c1
",-0.35658,0.566903827374,3.4381998453317757
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3F)cc2)C1
",4.398,0.756943084053,2.749127483765013
"O=C(CCc1ccccc1)NC[C@@H](c1cccc2ccccc12)N1CCOCC1
",3.9621,0.643163344567,2.467606096197292
"C[C@H](c1cccnc1)N(C)C(=O)CNC(=O)c1cc2ccccc2[nH]1
",2.5123,0.7503339349279999,2.7023740254058595
"COc1cc(OCC(=O)N(C)c2cc(C)ccc2C)ccc1[N+](=O)[O-]
",3.2620400000000003,0.583505168003,2.181172955633656
"C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C)CC1
",1.09958,0.8381420624539999,2.4700633718053027
"Cc1cc2nc(C)c(CCC(=O)Nc3ccccc3C(F)(F)F)c(C)n2n1
",4.24466,0.7109051454909999,2.3336286645407243
"Cc1ccoc1C(=O)N1CCC[C@@H]1Cc1cccc(F)c1
",3.57442,0.843179016133,2.6884982298130677
"CC[C@@H]1CC[C@H]([C@@H](C)C(=O)[O-])C1
",1.1987,0.644326333807,4.026523184015788
"C[NH+](Cc1ccc([S@@](C)=O)cc1)C[C@H]1CC=CCC1
",1.795,0.820742776667,4.647701239209388
"Cc1sc(NC(=O)CCc2ccccc2)nc1-c1ccc2c(c1)N(C)C(=O)CO2
",4.04502,0.667609769091,2.321418953031884
"CCC[C@H]1C(=O)NC(=O)C[C@@]12CCC[C@@H]2C
",2.2556,0.731406617287,4.426593002791722
"COc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1Cl
",2.6856,0.7816267742749999,2.172218394407601
"COCCCOC(=O)c1cnn(-c2cccc(Cl)c2)c1
",2.719,0.60415129955,2.100197576767956
"N#CC1(C[C@H]2Cc3ccccc3S2)CCC1
",3.78738,0.746973564896,3.434065927538594
"Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)sc2c1
",3.59942,0.504478387703,2.95933015524521
"CC[C@H](NC(=O)c1cc(C)ccc1F)c1nc(C)n[nH]1
",2.44174,0.9004037197920001,3.0122694956814264
"C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)c1ccccc1
",4.2165,0.364353999246,2.9726316266608244
"Cc1cc(NC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2ncccc2c1
",2.3151200000000003,0.8872450077930001,2.212954553209672
"CC[C@@H](CSC)[NH+](C)CC(=O)Nc1c(C)n[nH]c1C
",0.62134,0.700874056474,4.5729009975707475
"COc1cccc([C@](C)(O)C2(C[NH3+])CCCC2)c1
",1.705,0.861090232184,3.613456650757428
"O=C(NNc1ccc(-c2ccccc2)nn1)c1cc2ccccc2s1
",4.1152,0.525045567785,2.1891813817067884
"Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)nc1-c1ccc(F)cc1
",4.68452,0.574015731334,2.1405528294765226
"O=C(Nc1ccccc1F)N(CCO)[C@@H]1CCc2ccccc21
",3.3394,0.892502578761,2.5995260606764092
"COc1cc(/C=C/C(=O)O[C@H]2CCCc3ccccc32)ccc1OCC#N
",4.23158,0.544597707649,2.837815423289925
"CCN1CCO[C@@H](Cn2nc(C)c(C=O)c2C)C1
",1.03314,0.760350552803,3.081612035372812
"CC(C)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
",1.8079,0.7978318051800001,4.122707295052438
"CC(C)NC(=O)NNC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1
",2.4731,0.54230783793,2.76496257121892
"COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)N(C)C)c1C
",3.45062,0.8065930309110001,2.051705886004425
"c1cc2c3c(c1)[C@@H]([NH2+][C@@H]1CCOc4cc5c(cc41)OCO5)C[C@@H]3CCC2
",3.3672,0.8859316290610001,4.3201865188763415
"COc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nnc2-c2ccncc2)cc1
",4.3469,0.401695107557,2.1925324781818905
"CCCNC(=O)CN(C)C(=O)CN1CC[S@](=O)C(C)(C)C1
",-0.1861,0.7613851467239999,3.4674282847581233
"Cc1nc(-c2ccccc2F)sc1[C@@H](C)[NH2+]Cc1ncn(C)n1
",2.21072,0.7813228523800001,3.902733258094377
"CC(C)NC(=O)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1
",-0.4685,0.52372787081,5.97865674205679
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@@H](C)Cn1cc[nH+]c1
",1.7711,0.908547887305,4.214350221584799
"COc1ccc(C(=O)NC(=S)Nc2cccc3ccccc23)cc1[N+](=O)[O-]
",3.8834,0.391483875315,1.986025354550572
"C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O
",1.7102,0.38714881484,2.951442568244744
"CCn1ccnc1S(=O)(=O)Cc1cc([N+](=O)[O-])ccc1OC
",1.7937,0.5963627253270001,2.535473357186758
"CCC(CC)(CC)NC(=O)c1cccc(CN2CC[NH+](C)CC2)c1
",1.7155,0.8038279649250001,3.3402548476180325
"CCn1nc(C)cc1C(=O)Nc1cccc(Cn2cccn2)c1
",2.70852,0.784234376928,2.19290480793887
"CCCC[C@H](CC)C[C@H](O)c1cnn(C)c1C
",3.3684199999999995,0.7755002087109999,3.2962672489105898
"Cc1ccc(/C=C\C(=O)N2CCC[C@@H](C)C2)cc1
",3.2667200000000003,0.7179438808930001,2.3378533385402327
"Cn1cc(C#N)cc1C(=O)N1C[C@@H]2CCC[C@H](C1)C2O
",1.12978,0.8443306964380001,4.398077740468368
"CC[NH+]1CC[C@@H](NC(=O)Cc2ccon2)[C@@H]1c1ccc(Cl)c(F)c1
",1.5442,0.8659033595799999,4.570400710534618
"C[C@H]1CCN(c2ncccc2F)C[C@@H]1O
",1.4278,0.7691807735449999,3.079273537426745
"CCN(C=O)[C@](C)(C(=O)[O-])c1cc(F)c(C)cc1F
",0.71662,0.753323111616,3.770367085087517
"CC(C)c1csc(N/C=C2/C(=O)NC(=O)c3ccccc32)n1
",2.9895,0.668008771811,2.5200114465167807
"CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1
",2.0014,0.609980263926,3.0812962587928947
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1cnc([C@@H]2CCCO2)s1
",4.574,0.656520416664,3.443734511942329
"Cn1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(Cl)cc3s2)n1
",3.509,0.6828249386049999,2.9619504609421554
"Cc1ccc(C[C@@H]2CCCN2C(=O)c2cnc([C@H]3CCCO3)s2)cc1
",4.15032,0.794485541906,3.2180638059360067
"O=C(c1ccccc1)[C@H]1[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC(O)=[NH+][C@]1([O-])C(F)(F)F
",1.6117,0.291611137596,4.268683469940949
"COc1ccccc1N(CCC[NH3+])C(=O)N1CCCCC1
",1.7395,0.905163513254,2.7472566973552475
"O=C1NC(=O)[C@H](CC(=O)N2CCc3onc(-c4cccc(F)c4)c3C2)N1
",0.9635,0.807154034199,3.1657674876179467
"O=C1C(=O)N(C/C(Cl)=C/Cl)c2ccc(F)cc21
",2.674,0.7742581533859999,2.7043418326766755
"CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
",2.4330000000000003,0.786156282203,1.7922013114353719
"C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1Cl
",3.1683,0.545401309938,2.237943553999857
"O=S(=O)(c1cccc(C(F)(F)F)c1)N(Cc1ccsc1)Cc1ccccn1
",4.553,0.5705109119640001,2.345784868720612
"[NH2+]=C1NC2(CCCCC2)CCS1
",0.5309,0.5889660030430001,4.3676925444151085
"Cc1ccc(COc2ccccc2[C@@H]2C=C(C(=O)N/N=C/C3=c4ccccc4=[NH+]C3)N=[NH+]2)cc1
",-0.28788,0.352340048628,4.2827149325731435
"C[C@H](NC(=O)N1CC2(CC2)c2ccccc21)C1CCOCC1
",3.0629,0.9010701334,3.46215367484965
"CCN(CC)C(=O)Cc1ccc(NC(=O)N(C)[C@@H]2CCC[C@H](C)C2)cc1
",4.1399,0.797958058844,2.9556108421524243
"COC(=O)c1c(CC(=O)Nc2ccccn2)[nH]c(C(C)=O)c1C
",1.88852,0.651906322979,2.366095816929876
"CCOc1ccc(N2C[C@@H](C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1
",2.0385,0.775015660243,2.436633692505099
"C[C@@H]1CCC(=O)N(Cc2cccc(Cl)n2)CC1
",2.8836,0.752638991822,2.716045614298377
"CC(=O)N1C[C@H](C)Sc2ccc(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)cc21
",3.9895,0.650524294221,3.1207406003205094
"CN(C)S(=O)(=O)c1ccccc1CNC(=O)C[C@H]1CCCO1
",1.1222,0.8609151426010001,2.5949949022549177
"COc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1Br
",3.8795,0.462123775489,1.8090133817053804
"CC[NH2+][C@H](C)C(C)(C)CN1CC[C@H]([NH+]2CCCCC2)C1
",0.1275,0.7300583802509999,5.560629016212069
"CC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
",3.0867,0.776610188091,2.1403239075892184
"CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](C(=O)[O-])CO2
",0.5425,0.715762478549,3.9590809115891297
"CCn1nc(C)c(S(=O)(=O)N(C)c2cccc3ncccc23)c1C
",2.8931400000000003,0.7237597572810001,2.418846790004004
"[NH3+][C@H](Cc1ccccc1)c1nc(-c2cc([N+](=O)[O-])ccc2O)n[nH]1
",1.6112,0.487946043301,3.3352965083935397
"CN1N=C(CC(=O)[O-])CC1=O
",-1.6555,0.508058801794,3.8168284530081054
"COc1cccc([C@@H](CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)[NH+]2CCCC2)c1
",2.06162,0.567735646898,3.6538999047738425
"O=C(Nc1cc(Cl)cc(Cl)c1)N1CCO[C@@H]([C@@H]2CCCO2)C1
",3.4051,0.875899795515,3.1635417977876092
"CC[C@H](C)N(C(=O)Cc1ccc2c(c1)OCO2)C1CCCC1
",3.5275,0.8156686380760001,2.708305548985237
"C[C@H]([NH2+][C@H](CO)c1ccc(Cl)c(F)c1)c1ccc(-n2ccnc2)cc1
",3.0228,0.7019095315070001,3.865280882473206
"C[C@@H]1CC[C@H](C(C)(C)c2cc(Br)ccc2F)C(=O)C1
",4.8711,0.724341721975,3.4153978301499315
"CC(C)Oc1ccc(C2(C(=O)N3C[C@@H](C)[C@](O)(C4CC4)C3)CCCC2)cc1
",3.905,0.82561218965,3.519554776065247
"CCCc1nc(COc2cccc3cccnc23)no1
",3.1493,0.7019076984299999,2.170595326030289
"c1nc(NC2CCCC2)c2nc[nH]c2n1
",1.7074,0.785446712569,2.5521608111116088
"N#CCC(=O)NNC(=O)c1ccccn1
",-0.24372,0.671468316266,2.224755096825895
"CCC[C@@]1(C)CC[NH2+]C[C@@H]1CC
",1.7861,0.669567463122,5.236291270739958
"Cc1ccc(CNC(=O)NNc2cccc(F)c2F)cc1F
",3.23862,0.7474749380310001,2.150494101196845
"O=C(CCc1cccc(Br)c1)NCCCn1cc[nH+]c1
",2.2038,0.7761835774070001,3.103247890882153
"Cc1sc2nc(C[NH+](C)Cc3ccccc3Cl)nc(N)c2c1C
",2.75864,0.7584412570290001,3.747886593893192
"Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O
",4.06262,0.453840638203,2.325360845925003
"CN(Cc1ccccc1C(F)(F)F)C(=O)NCc1ccccc1
",4.047,0.871943292887,1.9056835229738347
"O=C(C[NH+](Cc1cccs1)Cc1cccs1)NC1CCCC1
",2.4535,0.8002159315899999,3.350505369021076
"C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(C)OCc1ccccc1
",3.14328,0.784259189157,2.7640428884840382
"C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2)n1cccn1
",1.6524,0.905922975637,3.2102664806921832
"O=C(NCCc1nnc2n1CCC2)N1CCCC[C@H]1CCc1ccccc1
",2.9637,0.8455403985600001,2.8189176866035335
"Cc1nnc(C(=O)Nc2cccc(C(=O)NCc3cccc(F)c3)c2)s1
",3.16792,0.712295219537,2.0510263709605425
"CCc1noc(CC)c1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
",1.9797,0.814134063211,2.425093317624606
"CN(Cc1csc2ccccc12)C(=O)Nc1cnn(C)c1
",3.2987,0.7926062442149999,2.347382081970631
"CCCCSCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1
",2.52528,0.7170532346709999,2.337297115631177
"O=C(Nc1cccn2cnnc12)[C@@H]1CCOC1
",0.7043,0.841734501452,3.0121856527599142
"C=CCNC(=O)CSc1ccc(-c2sc(-c3cccs3)nc2C)nn1
",4.03132,0.4711981886399999,2.7199243130997197
"CC(=O)Nc1ccc2nc(NC(=O)[C@H]3CC=CCC3)sc2c1
",3.5495,0.830674171777,2.722017636897325
"CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc2c(c1)OCO2
",4.7119,0.586207608151,2.1601696481199277
"O=C(NC1CC1)c1cnc2snnc2c1
",0.9785,0.830465282889,2.5740311510042737
"C[NH+](C)CCNC(=O)c1cc2c(=O)c3ccccc3oc2o1
",0.4135,0.7474711954209999,3.322970007310825
"c1cnc2c(c1)[C@H]1O[C@@H](S2)c2cccnc2S1
",3.402,0.71057344868,4.901870237444327
"C[NH2+][C@@H](Cc1cccc(Br)c1)c1ccc(C)cc1F
",3.37362,0.871291621878,3.3357282118313947
"Cc1ccc(N2C(=O)/C(=C/c3c(-c4ccccc4)[nH]c4ccccc34)C(=O)N=C2[O-])cc1
",3.81642,0.3912692942660001,2.703887494904299
"C=CCn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
",1.3943,0.510210082942,2.3773490735138108
"CCC[NH2+]Cc1ccc(-c2cc(C)ccc2F)s1
",3.3360199999999995,0.783160280037,3.2884860142272085
"CN(Cc1cc(Br)cs1)C(=O)C[NH+](CCO)C1CC1
",0.5086,0.7694221594220001,4.357941067698315
"C[C@H](NC(=O)C1C[C@@H](C)O[C@H](C)C1)c1cc2ccccc2o1
",3.8136,0.908682747994,3.2948471168914795
"C[NH+](C)CC(C)(C)CNC(=O)C1CCN(C(=O)c2cccs2)CC1
",0.8872,0.811041456056,3.075563573220787
"C[C@H]1CC[C@@H](C)CN1C(=O)Cc1ccc(-n2cccn2)cc1
",3.0618,0.8627873760410001,2.9153725670183768
"Cc1ccc([C@@H](CNC(=O)N2CCCC[C@@H]2C)N2CCOCC2)o1
",2.54532,0.916876506519,3.132666246979785
"CC[C@H](C)C[NH+](CC)C[C@H](O)C[NH3+]
",-1.4599,0.477908554833,5.9767857108520674
"COc1ccccc1Oc1ccc(NC(=O)c2ccc(C(C)=O)s2)cc1
",5.0039,0.59660654023,1.9221897805239507
"COC(=O)c1cc(CNc2nc(OC)ncc2Cl)oc1C
",2.43872,0.848273112245,2.5606637795833653
"C[C@@H](CCc1cccc(F)c1)C(=O)NCc1cscn1
",3.1673,0.8757222676209999,2.7183897165132263
"Cc1c(Cl)cccc1NC(=O)C[S@](=O)Cc1cccc(C(F)(F)F)c1
",4.55462,0.7788796962450001,2.724484623838082
"COC[C@@H]1CN(C(=O)NCCN(C)c2ccccc2)CCO1
",1.1796,0.8679698865600001,2.7287560984357864
"CCCCn1nnnc1Cn1cnc2c(Cl)cc(Cl)cc2c1=O
",2.5382,0.703151829387,2.5137584711986865
"C[NH+](C[C@H](O)CN1CCN(c2ccccc2)CC1)C1CCC1
",0.2367,0.8084465619419999,3.672478061523872
"CCOC[C@H]1CC[NH+](Cc2ccccc2N2CCOCC2)C1
",0.9645,0.860215006151,4.077828526443566
"Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",4.66308,0.477461018147,2.5246931907519947
"CSc1ccc(Nc2ncccn2)cc1F
",3.0812,0.8194627589,2.1913350974219106
"O=C([O-])C[C@H]1CN(C(=O)CSc2ccccc2F)CCO1
",0.2852,0.7480112119850001,3.1058423888743434
"CN(C)C(=O)Oc1c(Br)cc(Br)c2cccnc12
",3.8202,0.7390030055969999,2.468497058644976
"Cc1n[nH]c2ncc(NC(=O)NC[C@@H](O)COc3ccc(F)cc3)cc12
",1.96682,0.540451303955,2.872043786994245
"CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C2=O)c2cc(OC)ccc21
",3.1744,0.602858446496,3.896857575676352
"CON(C)C(=O)C[NH+]1CCC[C@H]1c1cccc(C)n1
",0.12962,0.8070846352959999,4.652566326692235
"Cc1cccc2cc(C[NH+](Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12
",4.05422,0.395383647395,4.0839152666437135
"CC[NH+](C)C[C@@H]1CCN(Cc2cc(=O)n3nccc3[nH]2)C1
",-0.6209,0.804057407413,4.572774588505547
"C[C@@H](NC(=O)COc1ccc(F)cc1)c1ccccc1Br
",3.8444,0.8599863799519999,2.171194148978646
"CCn1c2ccccc2c2nnc3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3c21
",4.5014,0.330700700505,2.7588750924230165
"C[C@H]1CC(C)(C)C[C@@](O)(C2(C[NH3+])Cc3ccccc3C2)C1
",2.5908,0.8609319782989999,4.273285782139501
"Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)nnc12
",3.2852,0.467170692236,2.4431350253312303
"CSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2c1cccc(O)c1
",1.2696,0.8265569703010001,3.9645992560414016
"O=C([O-])[C@]1(CCCCO)CCc2ccccc2C1
",1.0742,0.8024341963130001,3.225055148494985
"C[C@H](O)CCC(=O)Nc1ccc(C#N)cc1Br
",2.42028,0.8960629181309999,2.6118338668067373
"O=C(Nc1cccc(Cl)c1)O[C@@H]1CCC[NH2+]C1
",1.6143,0.851101165212,3.6356569369043417
"N#CCCCN1CCO[C@@H](CC(=O)[O-])C1
",-0.8690200000000001,0.578828741021,3.5075636622507482
"CN(C)c1nc2c(c(NCC[C@H]3CCC[NH+]3C)n1)CC[NH2+]C2
",-1.3588,0.664803771262,5.494020918666728
"C[C@@H](c1cccc(N)c1)N(C)C(=O)N1CCC[C@@H](C)C1
",3.1135,0.8322065402519999,2.9563390711571245
"C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)N1CCCC1
",2.6785,0.580615994265,2.928616338195424
"[NH3+][C@@H](Cc1ccc(Cl)cc1Cl)c1cscc1Br
",4.3431,0.815558010781,3.712914988275463
"COc1ccc(N2C(=O)[C@H]3CCCN3[C@H]2c2ccc(Br)cc2)cc1
",3.9675,0.771704299154,2.9447799593543666
"c1ccc(C[NH+]2CCC([NH2+]C[C@@H]3CNc4ccnn4C3)CC2)cc1
",-0.2643,0.732734943303,5.086666644140147
"C=CCNC(=O)C(=O)NCC1(c2cccs2)CCCCC1
",2.3684,0.648446392592,2.652161312739862
"C=CCN(C(=O)Cc1csc(C)n1)[C@@]1(C)CCS(=O)(=O)C1
",1.58582,0.776742853539,3.694943452485132
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@]23C(=O)N(C)c2ccccc23)cc1
",-0.6491,0.6350995397720001,4.341972954164723
"COCC1CCN(C(=O)NCCCSC)CC1
",1.8075,0.74576108712,2.2464954279944016
"Cc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1F
",3.71452,0.850310590398,2.459736504898199
"CCn1nc(C(F)(F)F)cc1CNc1cc(OC)ccc1OC
",3.5511,0.859384378091,2.297348564182625
"COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(C(C)=O)CC1)cn2CCC(=O)[O-]
",-1.255,0.599982156852,3.5275251078252
"CCn1nc(C(C)C)cc1C(=O)N1CC(c2ccccn2)C1
",2.661,0.8684092868369999,2.541936219734048
"C[C@H](NC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21)c1ccccc1
",4.0313,0.608859937599,3.1024685178296227
"COc1ccc(CN(C)[C@@H](C)c2sc(C)nc2C)cc1OC(F)F
",4.56294,0.6961271433239999,2.9247945731342284
"COc1ccc(-c2csc3ncnc(N4CCC[NH+](C)CC4)c23)cc1
",2.0917,0.784524680715,3.631032705410016
"Cc1ccc(O)c(CN2CCC([NH+]3CCC[C@H]3C)CC2)c1
",1.73222,0.8936708519490001,4.20457305004401
"CC1(C)C[C@](O)(Cc2nc3ccccc3s2)CCO1
",3.1589,0.903787189965,3.1507648349566963
"COC(=O)COc1cccc(C[NH2+][C@@H]2CCCc3sccc32)c1
",2.4409,0.82660337714,3.5627112709884847
"CCC[C@@]1(C)CCC[NH+](Cc2c(C)nn(C)c2OC)C1
",1.72222,0.8972668819220001,4.728264106122159
"CC(C)(C)c1ccc(/C=C/C(=O)NCc2nnc3ccccn23)cc1
",3.3564,0.7304276641140001,2.2863803802719835
"O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1cc(-c2ccco2)[nH]n1
",4.5268,0.410847637833,2.5129713464534067
"CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(Cl)c(O)c2)cc1
",3.7894,0.866749337757,2.0315901107721537
"Cc1cc(C2(O)[C@H]3CCC[C@H]32)sc1Br
",3.43652,0.813367963385,4.323708029306003
"O=C(Nc1ccc(F)c(F)c1)c1cccc(NC(=O)c2c[nH]c(-c3n[nH]c4ncccc34)c2)c1
",4.7358,0.291102862212,2.6035701034120287
"CCC[C@H]([NH3+])c1nc([C@@H]2CSCCS2)no1
",1.6738,0.899080806448,4.787379911649135
"CC(C)CCO[C@H]1CCCC[C@@H]1NC(=O)Cc1cn2ccsc2n1
",3.4284,0.815885190775,3.382890327247344
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC[C@@H]1COc2ccccc2O1
",3.7169,0.8325280630799999,2.8253099182261856
"Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
",4.07224,0.35774950369,2.4372943875698123
"O=C(c1cnc[nH]c1=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1
",2.1036,0.745068456382,2.5896852607669416
"COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccco3)CC2=O)c1
",1.1873,0.720996475942,2.5771199418482897
"COc1cccc(C(=O)NC2CN(C(C)=O)C2)c1F
",0.7948,0.894200470767,2.11289328741592
"COC(=O)N1CCC[C@H](NC(=O)NCCC[NH2+]C2CCCCC2)C1
",0.8026,0.634848503485,3.668221493638473
"[NH3+][C@@]1(CO)CCC[C@@H](Oc2ccc(F)cc2)C1
",1.1201,0.8422762775120001,3.7251152422216265
"CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)NCCc4ccccc4)c(=O)c23)C1
",3.3629,0.668412859737,2.9192844339742923
"COc1ccc(CC(=O)N2C[C@@H]3CCCC[NH+](Cc4cccc(F)c4)[C@@H]3C2)cc1OC
",2.4814,0.769775051541,4.040940441811037
"[NH3+][C@H](c1csc(I)c1)c1ccco1
",2.277,0.851413735746,4.309783153568517
"COc1ccc(NC(=O)C(=O)NC[C@@H]2CCCO2)c(OC)c1
",0.9375,0.802330825711,2.4210083139621936
"Cc1cc(=O)oc2cc(O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)ccc12
",0.30772,0.698364271966,3.5651272185599776
"O=C(CCCn1cncn1)N1CCC[C@@H](OCc2cccnc2)C1
",1.6611,0.7786850185100002,2.8619001219299616
"Cc1nnc2ccc(N3CCN(Cc4ccccc4N4CCOCC4)CC3)nn12
",1.59152,0.672975163732,2.422920377692961
"CCC(=O)N1CCN(Cc2cc(C)n(CC(C)C)c2C)CC1
",2.81514,0.831184870405,2.2819687418021406
"CN(C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O)C1CCC1
",2.6392,0.92700766316,2.7799295806912365
"Cc1ccc(N)c(N[C@@]2(C)CCS(=O)(=O)C2)c1
",1.5663200000000002,0.7928768076,3.092214134365266
"CCCn1nnnc1NC(=O)c1ccc(C)cc1Cl
",2.2972200000000003,0.933479625134,2.195680583582572
"COCc1nsc(NC[C@@H]2CN3CCCC[C@@H]3CO2)n1
",1.3497,0.894979270422,3.6004278847164457
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2cc(C)c(C)cc2o1
",4.21874,0.544039214321,2.124471303066274
"C[C@H](O)[C@H](NC(=O)C[NH3+])C(=O)[O-]
",-4.1562,0.391746646511,4.706534067942755
"C[C@H](CO)CNC(=O)NCC(C)(C)c1ccncc1
",1.2868,0.733570597761,2.8783250913669534
"O=C(CCc1c[nH]c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1
",4.7241,0.487061361906,2.2799952081919517
"CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1
",2.1122,0.8217442384020001,2.108572362937206
"CC(=O)Nc1ccc(C(=O)N[C@@H](CC(C)C)c2cccc(C(F)(F)F)c2)cc1
",5.181,0.684504697337,2.4655776196306043
"COC(C)(C)C[C@@](C)(Nc1cc(C)cc(F)c1)C(=O)[O-]
",1.86972,0.870508544916,3.537754369269376
"CCOc1cc(C)ccc1NCc1noc([C@H]2COc3ccccc3O2)n1
",3.90132,0.684357061926,2.9079727523289485
"Cc1ccc(NC(=O)C(=O)NC(C)C)c(Br)c1
",2.2206200000000003,0.824893161442,1.942992735686712
"Cc1ccc(S/C=C/C(F)(F)F)cc1
",4.163119999999998,0.645326595999,2.6683579136273607
"[NH3+][C@@]1(CO)CCC[C@H]1CCOc1ccc(F)cc1F
",1.5068,0.861477853354,3.789436283150871
"O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NC1CCCCC1)OCCO3
",4.5087,0.519322571689,2.5261544474599766
"CC1CC[NH+](Cc2cccc(CNC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2)CC1
",3.2859,0.432047622883,3.0971279455698686
"Cc1ccc(CNc2nc3cccc(C)n3n2)o1
",2.55124,0.764990965016,2.473060692264104
"Clc1cccc(CN2CCC[C@H](c3nnc4ccccn34)C2)c1
",3.7623,0.7128760544249999,2.614270671947491
"O=C([O-])c1cccc(Br)c1O[C@@H]1CCOC2(CCC2)C1
",2.2931,0.8486921261049999,4.0536524317356495
"Cc1ncc(CNC(=O)NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)s1
",0.46902,0.616422858139,4.3694554549384375
"CN(C)c1ccc(Sc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1
",4.4072,0.48393736498,2.2714528740790456
"Cc1ccc(C)c(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c1
",2.95134,0.859518794095,2.6619836361034075
"Cc1cc([N+](=O)[O-])c(C)cc1O[C@@H]1CCCC(=O)C1
",3.1021400000000003,0.612454889595,2.8935984641480172
"O=C(Nc1nccs1)c1ccccc1NC(=O)C1CC1
",2.7439,0.903186143577,1.8529392771728157
"Cc1ccc2cnn(CCC(=O)Nc3ccc(-n4cccn4)cc3)c2c1
",3.55922,0.586924374635,2.211673416589166
"CCN1C(=O)[C@](C)(C(=O)Nc2ccccc2OC)Sc2ccccc21
",3.5512,0.831064562747,2.6801000213817154
"CCn1cc(C(=O)Nc2ccccc2N2CCNC(=O)C2)c(=O)c2ccc(C)nc21
",1.91332,0.69546720837,2.482888693371674
"CCC[C@@H]1C[C@H]1[NH2+][C@@H](C)c1cccnc1Cl
",2.548,0.785230309261,4.5462992325716645
"Cc1ccc(-n2[nH]c(C(=O)N3CCCCCC3)cc2=O)cc1
",2.49022,0.924993254638,2.227200280263681
"CC(C)C1CCC(C[NH3+])([C@@](C)(O)c2ccccc2Cl)CC1
",3.622,0.853861256312,3.77825600309242
"CCn1cc(Cn2cc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cn2)cn1
",0.7579,0.8103539947239999,2.4684562544794684
"Cc1nn(C)cc1C(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1
",1.31082,0.816455508288,3.3143138505711454
"C=CCNC(=O)C(=O)NC[C@H](c1cccn1C)[NH+]1CCc2ccccc2C1
",0.1258,0.514978891419,4.28348626058073
"COc1ccc(CNC(=O)C2C[C@H](C)O[C@H](C)C2)cn1
",1.91,0.919152861878,3.225551058109275
"Cc1cccc(CNC(=O)NCCNS(=O)(=O)c2ccccc2)c1
",1.77272,0.6721174663439999,1.8383085958452217
"CC[C@@H]1CCCCN1S(=O)(=O)c1cc(C(=O)OC)ccc1F
",2.5655,0.794813607543,2.5268748896445783
"Cc1cc(C(=O)NC2CCCC2)ccc1NCc1ncc(C(C)(C)C)o1
",4.56502,0.788290869022,2.3610480353013847
"Nc1c(NCCN2CCOCC2)ncnc1NCc1ccco1
",1.008,0.7048204457780001,2.418560587453472
"Cc1cc2nc(N(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCCO4)sc2cc1C
",4.51014,0.589770617585,2.9313877137371254
"O=S1(=O)CC[C@H](C[NH2+]Cc2cc(Br)c3c(c2)OCCCO3)C1
",1.1085,0.8460721380230001,4.006589065468754
"O=C(CCSc1ccc(F)c(F)c1)Nc1cccc2ncccc12
",4.6339,0.655693222615,2.035405379240854
"CC(C)Oc1ccc(S(=O)(=O)NC[C@@H](O)c2ccncc2)cc1
",1.8807,0.8108894331800001,2.550235391970116
"Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCCC2)ccc1F
",1.82642,0.524221186974,2.9866603554236133
"C[C@H](OC(=O)[C@@H]1C[C@@H]1C)C(=O)NC1CC1
",0.8527,0.7123637507780001,3.005431568334941
"CN(C)c1ncncc1N1CCC(C(=O)Nc2cccc(Cl)c2)CC1
",3.0511,0.8982197279719999,2.323626534118137
"O[C@]1(C[NH2+][C@H]2CCCOc3ccc(F)cc32)CCOC1
",0.7542,0.874624755375,4.251175994234047
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2cnc3c(C)cccn3c2=O)C1
",0.38972,0.873069130936,3.7739204609421564
"Cn1c(C[NH+]2CCC[C@H](c3ccn[nH]3)C2)nnc1C1CC1
",0.3781,0.8730604474570001,4.714802684344137
"Cc1cnc([C@H](C)NC(=O)NCCc2nc(C(C)C)no2)s1
",2.56082,0.8501689625839999,3.1367109173873264
"C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)Nc1c[nH]nc1-c1ccccn1
",3.8816,0.7304207402860001,3.4646066923548537
"N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1cccc(F)c1
",4.18428,0.749853837225,3.0567615002898485
"COc1cccc(Cn2cc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cn2)c1
",3.6822,0.7197109654989999,2.7501834130026257
"C[C@H](c1ccccc1)[NH+]1CC[C@H](NCC[NH+](C)C2CCCC2)C1
",0.4517,0.6812508584460001,5.364862189999366
"CCOc1ccc(N2C(=O)N=C([O-])/C(=N/Nc3ccc(Br)cc3)C2=O)cc1
",2.5413,0.733004538493,2.7811279861295186
"COc1ccc(Br)cc1CNC[C@H](c1ccc(F)cc1)N(C)C
",3.9893,0.757645290313,2.470985632354731
"Cc1nc(C2CCN(C(=O)[C@@H]3CCCN3S(C)(=O)=O)CC2)no1
",0.50802,0.809727685257,2.986423853508578
"CC(C)C[C@@H]1NC(=O)C(C)(C)N(Cc2nccs2)C1=O
",1.7948,0.927517585234,3.321254763746695
"C[C@H]1CC([NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)C[C@@H](C)O1
",2.9063,0.8976983555179999,5.153558726588591
"CCc1ccc([NH+]2CC[NH2+]C[C@@]2(C)CC)cc1
",0.5111,0.7756614923370001,5.348213319144705
"Cc1cc(-c2ccccc2)nc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1
",2.83002,0.430696932213,2.9706640446235597
"Cc1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)o1
",3.49412,0.362544031887,2.527496984512295
"Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C[NH2+]Cc1ccco1
",3.40322,0.725170904472,3.0657705422046027
"Cc1nc(CC(=O)N2CCc3c(cnc(C)c3CNC(=O)C[NH+]3CCCCC3)C2)cs1
",0.96734,0.7088461376999999,3.6545481288400823
"CC(C)c1nnc(NC(=O)/C=C/c2c(Cl)cccc2Cl)s1
",4.6202,0.7885615310519999,2.3736690846231525
"COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1
",2.4447,0.7098034125720001,1.9705228911564172
"CNC(=O)NC(=O)[C@@H](C)SC(=S)N1CCCC1
",0.9444,0.7454484040389999,2.9520579470742963
"COCCNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccccc12
",2.47702,0.498713477041,2.447229467739586
"CN(C)C(=O)CN(C)C(=O)COc1ccc2ccccc2c1
",1.7652,0.851533975986,1.9460953622308919
"COc1ccc(OC)c(/C=N/O[C@@H](C)c2cccc([N+](=O)[O-])c2)c1
",3.7237,0.42626567975,2.814962970202144
"Cc1ccccc1[C@@H](C)NC(=O)[C@H](C)[n+]1ccccc1C
",3.0293400000000004,0.850194694499,3.206356073916689
"COc1ccc(OC)c(NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
",4.50274,0.6897714786839999,1.9153081156841731
"c1cc(CN2CCOCC2)cc(-c2nc3c(cnn3CC3CC3)[nH]2)c1
",2.6686,0.774509308731,2.5569277434531497
"COCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc2ccccc2c1
",4.0614,0.534104880158,2.496847367718773
"COc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccs2)c1
",3.5175,0.5770329814590001,2.1996880920155366
"CC(C)C[C@@H](CNS(=O)(=O)c1ccn(C)c1)C(=O)[O-]
",-0.2844,0.7719912094020001,3.548610475982337
"COC(=O)N[C@H](C(=O)N1CCC[C@H](C)CC1)C(C)C
",2.0156,0.857428184027,2.7093254319598863
"O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NCc1ccc(F)cc1
",4.3317,0.491560507832,2.21826107536738
"CCOc1cc(CNC(=O)c2cc(=O)c3ccccc3o2)ccn1
",2.5167,0.77858642713,2.1569866501438644
"[NH3+][C@@H]1CC[C@@H](NCC(=O)NCc2ccccc2)C1
",0.0554,0.7083436259389999,3.3029007727635182
"COCCN(CCC(N)=[NH2+])C(=O)N(C)C
",-1.8772,0.42838880999,3.279349686851254
"Cc1cc(-n2cc(C(F)(F)F)cn2)c([C@H](C)O)cc1F
",3.39192,0.843193418292,3.0591909998376474
"Cc1cc(C)cc(/N=C/c2ccccc2[N+](=O)[O-])c1
",3.96224,0.4563202019650001,2.2259096111587717
"CCNC(=O)C[NH+](CC)CC(=O)Nc1ccc(C)c(F)c1
",0.11352,0.6866035692199999,3.620958837100516
"Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1C
",1.15752,0.5064626576219999,2.1311369891324343
"CCCS(=O)(=O)NCCc1cc(F)ccc1F
",1.8367,0.8565897327770001,2.1176411637803554
"Cc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)N(C)C1CCCCC1
",4.7267199999999985,0.5733670434089999,2.4591233138934316
"NS(=O)(=O)c1cnc(N2CC[C@@](O)(C(F)(F)F)C2)s1
",0.294,0.836422393221,3.6490753990592615
"CN(Cc1ccc(N(C)C)cc1)C(=O)CN1CCN(C(=O)C2CC2)CC1
",1.2652,0.7772408133140001,2.0821641048482764
"Cc1ccc(C)c(NC(=O)CCC(=O)c2ccc(Cl)cc2)c1
",4.55844,0.785982423221,1.6567652235171482
"CC(C)(C)OC(=O)N1CCN(C(=O)C2[C@H]3CCCC[C@@H]23)CC1
",2.5019,0.746752092634,3.170382714662296
"COc1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1Cl
",4.29136,0.85096330845,1.8170914213254823
"CCCCC[C@@H]([NH2+]C)C(C)(C)[NH+](C)C
",0.0516,0.5597252158039999,5.0472644258422665
"CCOC(=O)CS[C@@H](C)C(=O)Nc1cc(C)cc(C)c1
",2.92674,0.8126547607279999,2.4682650201569505
"COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2OC)N2N=C[N-]C2=N1
",3.0485,0.571991387004,3.6656167412821037
"C[C@H]1CCc2c(sc3nc(CN(C)Cc4cnccn4)nc(N)c23)C1
",2.8203,0.7706473200220001,3.1970600763267694
"O=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1cccc(Cl)c1
",3.1496,0.515217377786,2.3575652482994194
"C[C@@H](CC1CCCC1)[NH2+]C1CCC(O)CC1
",1.8221,0.7588023978120001,4.0290201081406005
"COCC(=O)Nc1ccc(NC(=O)NCCC2CCCCC2)cc1
",3.3634,0.7020459566439999,1.9132140748930304
"CCOC(=O)C(=O)N1CCC(Cn2cnc3cc(C)c(C)cc32)CC1
",2.4548400000000004,0.633939123022,2.4559426647480698
"CC1CC[NH+](CCNC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1
",1.233,0.778275673927,3.8280877848858172
"COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(F)ccc3C)C2)cc1
",4.16092,0.814136614333,2.7957171130507668
"C[C@@H](Sc1ccccn1)C(=O)N(C)Cc1ccc([S@@](C)=O)cc1
",2.9582,0.7461588398510001,3.1358485295087517
"COCc1nc(C)cc(N2C[C@H](C)C[C@@H]2c2cccc(F)c2)n1
",3.65802,0.8398757421259999,3.2614972499229515
"CC[NH2+][C@@H](Cc1c(F)cccc1F)[C@@H]1C[C@@H]1C
",2.1152,0.814732448036,4.275969379197669
"C[C@H]1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C[C@H]1O
",3.8838,0.726304040747,2.8094786681731367
"O=C([O-])[C@@H]1CCC[NH+](Cc2cnc(Cl)s2)C1
",-0.6587,0.819083511327,5.3471594434217105
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1
",4.2443,0.595959100391,2.2429862457665983
"CC(C)Nc1scc(-c2ccc(F)cc2)[n+]1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
",4.1811,0.264021877562,3.1926050734621727
"COC(=O)c1cccc(C(=O)NCCc2ccc(F)cc2C)c1
",2.89322,0.856256936908,1.7955265518199877
"COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O
",2.2519,0.7585965009810001,2.6979514000928204
"O=C([O-])[C@@H]1CCCN(C(=O)c2cc(Br)c[nH]2)C1
",0.3793,0.8764465206090001,3.288421371254186
"COC(=O)c1ccc(C(=O)NCC[NH+]2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
",1.496,0.549776706732,3.2892483019901877
"C[C@@H](Cc1cccs1)[NH+](C)CC1(O)CCCCC1
",1.889,0.842561389068,4.2263806022100905
"Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3C)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1C
",4.94754,0.388917271125,3.125039451803913
"CC1CC[NH+](C[C@@H]2CCCN(C(=O)[C@@H]3CSC(=O)N3)C2)CC1
",0.3648,0.805112222137,4.64575938020519
"COc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
",3.30364,0.914138884269,2.3790846367663314
"O=C([O-])[C@H]1CSCN1C(=O)Nc1ccc(F)cc1F
",0.6215,0.881278628717,3.2107073398876618
"Cc1ccc(C)c([C@@H]2CN(CC(=O)N(C)Cc3ccco3)[C@H](C)CO2)c1
",3.31684,0.809804038193,3.300884208854216
"COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)Nc1ccc2c(c1)CCC2
",3.5814,0.711092632827,2.481746441664262
"CCOCc1ccccc1NC(=O)N1CCN(c2nc(C)cs2)CC1
",3.3421199999999995,0.872035750425,2.2431031592535664
"Cc1ccc(Oc2ncccc2CNC(=O)C2([NH+]3CCCC3)CCCCC2)cn1
",2.57512,0.7870464255699999,3.574799039168285
"CN(Cc1c(F)cccc1Cl)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1
",4.0718,0.610095510076,2.598698386436832
"Cc1ccc(C(=O)Nc2ccc3c(c2)COC3)c(=O)[nH]1
",1.96582,0.880774853828,2.330007293367146
"CCCCNC(=O)[C@@H](C)S[C@H](C)[C@@H](C)O
",1.7937,0.663881404759,3.430632751766895
"CCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21
",2.9330000000000003,0.737963780219,2.3580850984176216
"COc1cc(NCC(=O)N[C@H](C)c2ccco2)c(OC)cc1Cl
",3.2395,0.7976010100190001,2.605998613123962
"CC(C)C[C@@H]1NC(=O)C(C#N)=C(SCc2ccccc2)S1
",3.89018,0.865409484092,3.394926613124669
"Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)cc1
",3.50892,0.5528493024000001,2.1360469299221947
"CC1=C[C@@H]([C@H]2NN[C@H](S)N2/N=C/c2ccccc2Br)N=N1
",2.4705,0.56779361417,4.902648223809346
"CN(C)C(=O)[C@@]1(C)CCCN(c2ncccn2)C1
",1.1713,0.797936591271,3.085785266142042
"C=CCNC(=O)N(C)CCOc1ccc(C)cc1
",2.20122,0.786380960229,2.0418517336842203
"CCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
",3.7057,0.589932167419,2.1825833080127826
"Cc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1
",3.89682,0.290819986977,2.457021106944431
"CCC[C@H](C)N(C)C(=O)N[C@@H](CC(=O)N(C)C)c1ccccc1
",3.036,0.830281327182,2.9903362001042844
"O=C(NCCC1CCC1)c1cnc([C@@H]2CCCO2)s1
",2.9146,0.8942164360609999,3.0333321543040173
"Cc1cc(C)c(C#N)c(OCC(=O)N/N=C/c2ccc(Br)cc2)n1
",2.86172,0.62672108362,2.3819108751725686
"COc1ccc(Cl)cc1NC(=O)NC[C@H](O)c1ccsc1
",3.2652,0.776412142905,2.5616533406344484
"COc1ccc2cc(CN3CCO[C@H]4CC[C@@H](OC)C[C@@H]43)ccc2c1
",3.6167,0.828146247573,3.306228294769838
"CCN(C(=O)Cn1c(=O)ccc2ccccc21)[C@H]1CCOC(C)(C)C1
",2.8076,0.852908345535,2.9655543070960015
"COc1cc(CN2CC[NH+](Cc3ccccc3Br)CC2)cc(OC)c1O
",2.0726,0.7519681604430001,3.2342494478836183
"C[C@H](Nc1nccs1)C12CC3CC(CC(C3)C1)C2
",4.1599,0.850170711582,4.331318183611653
"O=C1CS/C(=N\c2ccccc2)N1CCCN1CCOCC1
",1.9718,0.8367984759520001,2.3941025287843907
"CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)c1
",3.7841,0.719084952403,2.307042699299004
"COc1cc(C)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
",3.14632,0.903325965545,2.556151527717056
"CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
",4.102,0.5374269394969999,2.7903819987624434
"Cc1ccc(C(=O)NCC(C)(C)[NH+]2CCC[C@@H](C)C2)cc1C
",2.12664,0.8809123603929999,4.009818171413982
"C[C@H]1CCC[C@H]([NH2+][C@@H](C)C(=O)NC(C)(C)C)C1
",1.4317,0.779182999761,4.419257339063887
"N#Cc1c(-c2cccs2)cc(C(F)F)nc1[S-]
",3.52518,0.762931069042,3.383703243051685
"Cc1noc(C)c1CCC(=O)NCCOc1cccc2cccnc12
",2.9674400000000003,0.663257060876,2.2021723900227954
"CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1
",4.0063,0.773482463663,3.1125959266659664
"CCN(CC([NH3+])(CC)CC)c1ccccc1
",2.3136,0.786113273595,3.0038799438798005
"CC1(C)C[C@H]2C[C@](C)(C[NH2+]2)C1
",1.1484,0.545653785876,6.006131503213218
"COc1cc(CN(C)c2cncc(C(N)=O)n2)ccc1O
",0.9261,0.860805304656,2.4034407026602853
"CCc1oc(C(=O)N(CC[NH+](C)C)[C@@H]2CCS(=O)(=O)C2)cc1C
",-0.07578,0.808229636912,4.1484942086574605
"O=C(Nc1ccc2c(c1)CCCO2)[C@@H]1SCCc2sccc21
",4.0422,0.869610360839,3.187788558283631
"C[C@](NC(=O)NCCC[NH3+])(C(=O)[O-])C(F)(F)F
",-2.0115,0.5255893916409999,4.4386451447098265
"COc1ccccc1O[C@@H](C)CNC(=O)N(C)C1CCC1
",2.6564,0.873457925127,2.5721307762321644
"Cc1ccc(NC(=O)NCC2(c3ccccc3)CCOCC2)cc1
",3.86492,0.8681936377230001,2.055297199594415
"Cc1cccc(N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2=O)c1
",3.63502,0.769187314889,2.5378807658393434
"CC1CCN(C(=O)[C@@H]2CCCN(C(=S)N[C@H](C)c3ccccc3)C2)CC1
",3.5926,0.801051593259,2.8983094388260198
"CC[C@H](Cc1ccccc1Br)C(=O)N1CCOC[C@@H]1C1CC1
",3.6552,0.775020958352,3.2332093624809786
"COC(=O)Cc1ccc(CN2CCO[C@H](c3cnn(C)c3)C2)s1
",1.7706,0.785364316372,3.1665029837533325
"COc1cc(OC)cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
",2.1733,0.578231357692,1.9475476162671388
"CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1)=C\c1ccccc1
",3.0270200000000003,0.35167756729000005,2.7451535484160043
"Cc1cccc(S(=O)(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.00402,0.905189655527,3.024315747133831
"CCC(=O)N1CCN(C)C(=O)[C@@H]1Cc1cccc(-c2ccc(OC)cc2)c1
",2.9839,0.809220856206,2.6532857129193244
"O=C([O-])c1ccccc1-c1ccccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
",0.9867,0.643740230599,3.390554026167351
"Cn1cnnc1CNC(=O)[C@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1C2
",2.4804,0.918217003042,4.287987276539479
"Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)cc2)n1
",5.47256,0.366428280001,2.9346316516298585
"COc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1
",4.4269,0.675541962227,1.871170965477269
"CC[NH+](CC)CCn1c([C@H](C)Cl)nc2cnccc21
",1.6558,0.824362965117,4.171764206025879
"CC(=O)Nc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c(C(F)(F)F)c1
",4.33652,0.77692692292,2.4686041033671167
"COc1ccc(NC(=O)CCCc2nc(-c3cccnc3)no2)cc1
",3.1016,0.7027533074760001,1.9791393289058303
"COc1ccccc1[C@@H]([NH2+][C@H]1CCc2[nH+]c(C)cn2C1)C1CCCC1
",2.42892,0.891753665802,4.787373605725259
"Cc1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2cccnc32)cc1
",3.7614,0.7203770640039999,2.826947246146835
"C[C@@H]1CCCC[C@H]1OCC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
",3.2346,0.355176683776,3.0704052458149915
"CCCCCC[C@H](C)n1c(=S)[nH]c2c(C)nn(C)c21
",4.27221,0.607740254893,3.3599928428462427
"COc1cc(C(=O)N2CCc3c(sc(N)c3C#N)C2)ccc1C
",2.7175,0.915167296308,2.3890981864353726
"Cc1cnc(=O)n(C[C@H](CS)C(C)(C)C)c1
",2.1438200000000003,0.824492502661,3.5132075902237343
"CCC[NH2+]C[C@H]1CCCCN1CCC
",1.2243,0.645433732426,3.991475964303804
"O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1cccnc1
",1.9692,0.594091698475,2.2264473523549704
"C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)C(=O)Nc1cccc(C#N)c1
",1.21768,0.6859015535349999,4.335387538658944
"CCOc1c(Cl)cc(C[NH+]2CCC(OC(C)=O)CC2)cc1OC
",1.8577,0.8068980291560001,3.4754717441276815
"CC[NH+]1CCC([C@H](C)[NH2+]C[C@H](C)c2ccccc2)CC1
",1.0568,0.785690186094,5.027760609618662
"CS(=O)(=O)c1ccc(C(=O)N[C@@H](CC(=O)[O-])c2ccccc2)cc1
",0.7012,0.8436638306919999,2.6405148958883995
"CCn1nc(C)c(Br)c1C[C@@H]([NH3+])[C@@H](C)OC
",1.16182,0.895998547792,4.11818010276237
"Clc1cc(-n2cnnn2)ccc1-c1nc(-c2cnccn2)no1
",1.8227,0.5644265072770001,2.5792268770462314
"COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(C(F)(F)F)cc3)sc2c1
",5.5657,0.394433139371,2.262295137168831
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1F
",2.71924,0.6393292219919999,1.9835130008825228
"COC1CC[NH+](CCNC(=O)C[C@@H](O)c2cccc(F)c2)CC1
",0.0591,0.682592500361,4.001294441526328
"CS[C@@H]1CCC[C@H]1NS(=O)(=O)c1cc(C)c(C)s1
",2.92734,0.921895537847,3.6159770377073666
"CC[C@@H](C)n1ccc(COc2c(F)cc(C=O)cc2F)n1
",3.5238,0.7478850371619999,3.0779522616433037
"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NCC(C)(C)c1ccc(Cl)cc1
",4.50424,0.7907986244699999,3.0740133296137886
"COc1ccc(NC(=O)C(=O)N2CCc3ccccc3C2)c2cccnc12
",2.7668,0.70865853521,2.198857322784768
"Cn1c(=O)c2ccccc2n2c(CN(Cc3ccccc3F)c3ccccc3F)nnc12
",4.0662,0.405632665036,2.5151237825297166
"O=C1CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)c2ccccc2N1
",2.5135,0.875707801011,2.86334651301792
"CCC[NH2+][C@H](C)[C@]1(C)CCCO1
",0.9174,0.68017160358,5.094871690320376
"O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccccc2)CC1
",1.7512,0.7316261561310001,2.24957423106879
"CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cc(OC)c(OC)c(OC)c1)N2
",4.9376,0.6879720308600001,3.3340288788090726
"Cc1nc(C)c([C@H](C)[NH2+][C@@H]2CCOC3(CCCCC3)C2)s1
",3.2662400000000003,0.915106538164,4.830906120963369
"O=C1Nc2ccc([N+](=O)[O-])cc2O[C@H]1CC[NH+]1CCN(c2ccccc2)CC1
",1.0895,0.603935375109,3.8929567694281753
"Cn1ncc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1-n1cccc1
",0.5388,0.880924810208,5.396938426896546
"O=C(NC[C@@H]1C[C@@]12CCc1ccccc12)NNC(=O)c1ccccc1Cl
",3.1881,0.716403561008,3.6042272207640895
"C#CCN1CCN(C(=O)NC[C@H]2CCCO2)CC1
",0.1258,0.744123209048,2.8168276685089046
"Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N
",2.8459,0.477555294626,2.680201343164871
"CCC(CC)C(=O)Nn1cnnc1
",0.7844,0.7605976695800001,2.9643282115472864
"Cc1nn(-c2ccc(C(=O)NC3CC3)cc2)c(C)c1Cl
",3.03474,0.933430851913,1.9139636275592709
"Cc1ccc(NC(=O)CCl)c(Br)c1
",2.93482,0.8086051924500001,1.8589408489099262
"CCOc1cc(NC(=O)N2CCC[C@@H](C)CC2)ccc1OC
",3.7478,0.894714831462,2.25980335118304
"CC[NH2+]C/C(C)=C/c1ccc(F)cc1
",1.8123,0.757774434209,3.266953958473203
"C[C@@H]1C[C@@H](N[C@@H]2CC[NH+]3CCC[C@H]23)CS1
",0.2896,0.722006100648,6.137957577377073
"CC[C@H](C1CCCCC1)n1c(CCl)nc2cccnc21
",4.7015,0.730542179821,3.0571865055680902
"Cc1cc(N/C=C2\C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)no1
",4.11302,0.441447970477,2.635896268070184
"C[NH+]1CCN([C@@H](CNc2ncccc2[N+](=O)[O-])c2cccs2)CC1
",1.0348,0.610783089934,3.9283987511635576
"COc1cc(C)c(N)cc1S(=O)(=O)Nc1ccccc1F
",2.52572,0.848965558894,1.9927747945212388
"Cc1ccn2nc(NCc3ccc(Br)cc3)nc2c1
",3.41232,0.788522251115,2.2793222302378044
"C[C@H]1CCCCN1C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O
",2.1328,0.837702493237,3.0591824293680263
"CCOC(=O)[C@H]1CCCN1C(=O)[C@H]1CCO[C@@H]1C
",0.9655,0.715196229647,3.388157567830632
"Cc1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12
",3.99702,0.5735294197649999,2.0646990760080435
"CC(=O)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F
",0.2446,0.781687449347,3.1295837576454506
"O=C(CSc1cccc[n+]1[O-])N1c2ccccc2Sc2ccccc21
",4.2416,0.3791956989,2.567779160307305
"COc1cc(/C=C2\CCc3c(cnn3C)C2=O)ccc1OC(F)F
",3.2426,0.7928134570569999,2.6075473849314648
"CCn1ncnc1[C@@H](NC(=O)CCc1scnc1C)C1CC1
",2.26302,0.851237777061,3.309102854905124
"C=C(Cl)CSc1nnc(SCc2ccc(OC)cc2)s1
",4.6836,0.650826510361,2.329246969480506
"CC[C@H]1CO[C@H](C)CN1[C@@H]1CC[C@]([NH2+]C(C)C)(C(=O)[O-])C1
",-0.5013,0.772082478213,5.199463626435887
"Cc1noc(C)c1CC(=O)Nc1ccc(Cl)c(Cl)c1
",3.77944,0.910023585438,1.9455640322819128
"C/C(CCc1ccc2c(c1)OCO2)=N\[NH+]=C(/N)S[C@@H]1CC(=O)N(C)C1=O
",-0.3904,0.324737843187,3.8930716541659485
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)NCCC1=CCCCC1
",3.7539,0.767109787738,2.3768897729738345
"O=C1C[C@@H]([C@H]2CCCO2)C(=O)N1Cc1ccccc1
",1.7407,0.7826478508210001,2.862420750758736
"CSc1nsc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)n1
",3.2355400000000003,0.7206927308,2.633452513358449
"Cc1cc(CN(C)[C@H]2CC[C@H]([NH3+])C2)no1
",0.57782,0.8086966780760001,4.114761449514658
"COc1ccc(C(=O)OCc2ccc(Cl)cc2Cl)c(OC)c1OC
",4.3762,0.676038166852,1.9808635732207875
"O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1cc([N+](=O)[O-])ccc1N1CCOCC1
",3.3835,0.246772855051,2.5720144866936643
"CCN(Cc1ccc(OC)c(F)c1)C(=O)c1n[nH]c(=O)c2ccccc12
",2.7331,0.759710122825,2.1771749056912686
"COc1ccc(CCC(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1
",4.3619,0.6767497246170001,2.9133374183428633
"Cc1cccnc1Nc1ccc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)nc1
",4.2774199999999984,0.7590888753030001,3.1604822781548703
"O=C1CCCCN1CN1CCCC[C@@H]1c1ncon1
",1.5666,0.836383783852,3.3693616298284916
"CN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(CC(=O)NC1CC1)C2=O
",0.8967,0.8517298282350001,2.9579383296137887
"COc1cc(/C=N/NC(=O)c2ccccn2)c(Br)cc1OCc1ccccc1Cl
",4.849,0.375317951834,2.2662745600754413
"C[C@@H]1CN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC[NH+]1C
",2.431,0.754078457663,3.7797434034378736
"NC(=[NH2+])S[C@@H]1CCO[C@@]2(CCSC2)C1
",-0.1519,0.5038339184749999,5.573099624684875
"Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21
",4.55724,0.599438228905,2.965456881329473
"CCc1ccc(OCC(=O)Nc2cc(C)c(O)c(C(=O)[O-])c2)cc1
",1.64402,0.79221806824,2.30087126552848
"C[C@@H]1C[C@H](N[C@@H](CO)c2ccc(Cl)c(F)c2)C[NH+]1C1CC1
",1.3102,0.775160694829,4.75189306940671
"COCCN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
",1.88,0.441597571348,2.1614827336842217
"Cc1cc(C(=O)CN2CCOC[C@H]2C#N)c(C)n1CC(F)(F)F
",2.07432,0.797177844236,3.3706842830991484
"Cc1cc(C(=O)N2CCC3=NN=C(c4ccc(F)c(F)c4)[C@@H]3C2)n(C)n1
",2.32772,0.829181677655,3.4547688090658437
"CCc1ccc(C(=O)N2CCN(c3ncccc3C#N)CC2)cc1
",2.47808,0.870811042164,1.9943926702107542
"CC(C)Oc1ccc(CNC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cn1
",1.8786,0.875450811408,3.025766611383192
"CN(CC[C@H]1CCCC[NH+]1C)Cc1cc(C#N)cs1
",1.50888,0.893561880113,4.651575809033794
"O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CC[NH+](CCc2ccccc2)CC1
",0.3383,0.626521901991,4.171518433245542
"O=C(Nc1ccccc1OCc1cscn1)c1c(O)cc(Cl)cc1Cl
",4.9868,0.612068688351,2.3712378017237707
"COc1cccc2sc(NC(=O)CSc3nnc4n3CCCCC4)nc12
",3.3536,0.661443505407,2.38481046112358
"COC(=O)C[C@]1(O)C(=O)C=C(c2ccccc2)N1c1ccc(OC)cc1
",2.3771,0.83253407384,2.9972748153882893
"CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(C)cc2)cs1
",4.22964,0.747218765247,2.1669975244531248
"CSCC[C@@](C)(O)CNC(=O)C1c2ccccc2Oc2ccccc21
",3.5445,0.8104675767659999,3.0171263547666403
"COc1ccccc1C1(CNC(=O)[C@H]2C[C@H]2c2cnn(C)c2)CCOCC1
",2.3968,0.849475231225,3.3686932612723464
"C[C@@H]([NH2+][C@H]1CC[C@H]([NH+](C)C)C1)c1ccco1
",-0.0304,0.761553430322,5.724148463340894
"CC(C)Cn1c(-c2csc3c2CC[C@H](C)C3)n[nH]c1=S
",4.4499900000000014,0.8132656679160001,3.2315202399371694
"COc1nc(N(C)Cc2ccc(C)cc2)ccc1N
",2.61722,0.911651493571,2.1145029348162443
"Cc1cccc(C)c1NC(=S)N(C)Cc1nnc2n1CCC2
",2.66994,0.878999394135,2.502632290189238
"C[NH+](CCNS(=O)(=O)CC1CCC1)C1CCCCC1
",0.5533,0.733114536758,4.09962313200556
"C[C@H]1CCCC[C@H]1OCCSc1n[nH]c(=O)n1C[C@@H]1CCCO1
",2.4378,0.60910557254,3.557034548566856
"CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1
",4.4061,0.426598843281,2.335956679762983
"COc1ccc(C[NH2+][C@H](C)c2cc(C)sc2C)cc1O
",2.90374,0.8824309060299999,3.670762362814292
"Cc1ccc(-c2cc(C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)no2)cc1
",2.70242,0.7731283876880001,2.7089551066834545
"CCOc1c(C[NH2+][C@@H](C)c2ccccc2)cc(Cl)cc1OC
",3.5719,0.825462353352,3.2800839963443287
"CCc1n[nH]c([C@@H]2CN(C(=O)CO[C@@H]3CCC[C@H](C)C3)CCO2)n1
",1.8623,0.893345197693,3.841490450845457
"CC(C)Cn1cnnc1[C@H]1CCC[NH+]1Cc1ccc(-c2ccccc2)o1
",3.1141,0.732675144242,4.211127542557283
"Cc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c1C
",3.60304,0.674949877197,1.8063108269099024
"CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CCc2ccccn2)cc1
",4.6912,0.643539257389,2.8600203952496766
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)c2)C1
",2.6975,0.719766936234,3.7531740967753167
"COc1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1OC1CCCC1
",4.3189,0.747711992647,2.237502254536425
"COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(C)n(Cc3ccc(C)cc3)c(=O)c21
",4.50272,0.554100322624,2.981128080385304
"CCc1ccc(CC)c(NC(=O)[C@@H](C)n2cccn2)c1
",3.2076,0.8936404774250001,2.6342985366404665
"Cc1ccc(CN(C)[C@H]2CS(=O)(=O)c3ccccc32)s1
",3.0169200000000003,0.8651463734299999,3.178993866310797
"C#CCN(C(=O)NCc1ccn(C2CCCC2)n1)[C@@H]1CCS(=O)(=O)C1
",1.3301,0.8079507406,3.3926203959367385
"CC(C)OC(=O)CCNC(=O)c1ccnc2ccccc12
",2.3063,0.85771175031,1.918281951592533
"CCOc1ccccc1Cc1ccc([C@H]2CCCN(C(=O)c3oc(C)nc3C)C2)nc1
",4.69574,0.5537977012699999,3.046853965532992
"O=C(c1ccc(OCC(F)F)nc1)N1CCC(C2CCOCC2)CC1
",3.0043,0.807144948158,2.57074354386895
"CCc1ccc(CN2C(=O)CC[C@]2(C)C(=O)NC2CCCCC2)cc1
",3.579,0.867176204949,2.727509670042915
"CCCCOc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1
",2.9097,0.772164264412,3.0139382751650516
"CC1CC(NC(=O)CCNC(=O)c2ccc3ccccc3c2)C1
",2.8744,0.885024942832,1.9088988262282705
"CC(C)[C@@H](CNc1nnc(Cl)cc1C(N)=O)Nc1ccccc1
",2.7775,0.7198854462340001,2.9647502958162697
"O=S1(=O)CC[C@@H](Nc2nccc(Oc3ccc(F)cc3)n2)C1
",2.007,0.931431862243,2.7811670874467747
"Cc1cc(NC(=O)NC[C@H](C)C[C@@H](C)O)ccc1C(=O)N(C)C
",2.22532,0.753206532019,2.9636766426865577
"Cc1nc(C[NH+]2CCC[C@H]2C(=O)[O-])cs1
",-1.25128,0.7391128082430001,5.272916394569601
"Cc1cc(C)cc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccn4)c3C)C(=O)NC2=S)c1
",3.93728,0.375219807939,2.6151570130836124
"C[C@H]1C[C@H](OC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)C(=O)O1
",4.288,0.6162394858160001,3.3852107477345488
"O=C1CC[C@H](CNCc2ccc([N+](=O)[O-])c(F)c2)N1
",1.1021,0.625900652892,2.8781076022522942
"N#Cc1ccc(N[C@H](c2ccccc2)c2cccc(F)c2)nc1
",4.2938800000000015,0.74954411048,2.5192155189793013
"COc1ccc2nc(Cl)c(CN(Cc3ccc(F)cc3)C(=O)C3CC3)cc2c1
",4.9747,0.5269344352390001,2.2091576907191364
"CCOC(=O)C1CCC([NH+]2CC[C@@H](C[NH+]3CCCC3)C2)CC1
",-0.3082,0.7076654548219999,5.501372738721673
"CC(C)c1nc(N[C@@H](C)c2[nH]cc[nH+]2)c2cnn(C)c2n1
",1.802,0.770906644666,4.22478293646235
"CCC(CC)[NH2+]Cc1csc(-c2cccs2)n1
",3.1236,0.844667913035,3.593596566141969
"COCc1cc(NC(=O)N2CCC[C@@]3(CC=CCC3)C2)ncn1
",2.9772,0.862010932885,3.870058888406122
"C=CCn1c(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1[C@H]1CCS(=O)(=O)C1
",3.7274,0.325339537132,3.7846976939448727
"CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
",2.0281,0.6762345275399999,2.8640293938681083
"O=C(c1ccc(Cl)c(NCc2c(F)cccc2Cl)c1)N1CCCCC1
",5.3707,0.747040931998,1.9979396435439227
"C[NH+]1CCC(CC[NH+](C)Cc2cc3ccccc3s2)CC1
",1.2308,0.831976739956,4.901703816193899
"Cc1cccc(SCc2csc(-c3ccccn3)n2)c1N
",4.38802,0.5488264578050001,2.365739206813002
"C[C@H](NC(=O)[C@@H](C)[NH+](C)CCc1ccccc1)c1ccc2c(c1)OCCO2
",1.7809,0.787971119467,3.7782415941862286
"Cc1ccc2c(c1)[C@@H](NC(=O)c1c(C)cc(C)[nH]c1=O)CC1(CCOCC1)O2
",3.10296,0.825801308613,3.65565380334656
"COc1ccc2c(c1)-c1c(sc(N)c1C(=O)C(C)C)C2
",3.7488,0.7247180347740001,2.6619706205662617
"O[C@@]12CCCC[C@@H]1C1(CCCCC1)NC(=S)N2
",2.0458,0.5816354129429999,4.576668156155115
"COC(=O)c1cncc(C(=O)NCc2ccccc2-n2cccn2)c1
",1.9839,0.7239651365449999,2.190476236176641
"Clc1ncccc1NCc1ccccc1C1CC1
",4.2245,0.797490146286,2.053274597589548
"O=C(Nc1ccc(CCN2CC[NH2+]CC2)cc1)c1ccccc1
",1.3604,0.885456826922,2.603704026367499
"C[C@@H]1CCC[C@@H]([C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])C1
",3.0749,0.839501843489,3.4507894830410284
"Cc1csc([C@@H](C)NC(=O)N[C@](C)(CO)C2CCCCC2)n1
",3.14302,0.7677909658259999,3.556813820846516
"C[C@H](CNS(=O)(=O)c1ccc(F)c(F)c1F)N1CC[NH+](C)CC1
",-0.399,0.735894088964,4.002964431982522
"CC(=O)N[C@H](CC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1c(F)cccc1F
",0.7139,0.7169725024439999,4.217968237743866
"C[C@H](OCc1ccccc1)C(=O)N1CCOC(C)(C)C1
",2.2291,0.8490387565449999,2.653015569607499
"CC(C)(CNC(=O)c1cn(C2C[NH2+]C2)nn1)S(C)(=O)=O
",-2.0508,0.690524324449,3.842139017452396
"C[NH2+][C@H](COC(C)C)c1cscc1C
",1.71582,0.799402560299,4.4552674622795125
"CCCCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)s1
",2.6461,0.752686479042,2.440155516493892
"OC[C@@H]1CN(CC2CCCCC2)CCO1
",1.2598,0.774815306609,2.664299476436561
"Cc1csc(COc2ccc(OCC(F)(F)F)cc2)n1
",3.97162,0.808223659223,2.108268817369458
"CC[NH2+][C@H](C)c1ccc(OCc2ccc(C)cc2)cc1
",3.2183200000000003,0.843463259797,2.969750850116464
"C=CCNC(=O)c1ccccc1NC(=O)CCc1c(C)nc(C)[nH]c1=O
",1.87384,0.6645807206009999,2.422787181771353
"O=C1CCCCC/C1=C/c1cccc(Cl)c1
",4.2566,0.503086199718,2.0756655322045194
"COCC(=O)N1CCC[C@H](c2cc(N3CCOCC3)nc(C)[nH+]2)C1
",0.39312,0.8136217785359999,3.6855432327689086
"CC(C)n1ccc(C(=O)O[C@@H]2CSCc3ccccc32)n1
",3.6089,0.791879708441,3.2224889990438355
"Nc1ccc(F)cc1SCCOc1ccc(C(=O)[O-])cc1
",1.9425,0.504183375904,2.505732016781584
"O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CCSC2(CCCCC2)C1
",3.4572,0.843862085356,3.371073451071279
"CC[C@H]([NH3+])[C@@H](CC)c1ccc(Br)cc1
",2.9632,0.850234171134,3.637833092227056
"Cc1ccc(C)c([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1
",4.57294,0.534277677665,3.1263319913372616
"CC(C)c1c(N)nnn1[C@H]1CCOC1
",0.9451,0.775463204098,3.5694274435937454
"Cc1ccc(NC(=O)CN(C)CC2=NC(=O)[C@@H]3SC=CC3=N2)cc1
",1.87412,0.892112804706,3.580322526493088
"CCCCn1c([C@@H](C)NC(=O)c2ccc(Br)cc2)nc2ccccc21
",5.0899,0.601549048563,2.3789493233473564
"Cn1nccc1-c1nnc(NC(=O)C2CCN(S(C)(=O)=O)CC2)o1
",0.0802,0.8468390319589999,2.582223389523888
"O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc2c(c1)COC2
",3.0248,0.923373806587,2.1924307936055154
"CCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
",3.5328,0.802950362698,1.8895760977259568
"N[C@H](CC[NH+]1CCCCCCC1)c1cc(F)cc(F)c1
",2.2037,0.874228393864,4.0778755464727405
"CN(CCC(=O)OC(C)(C)C)Cc1n[nH]c(=O)[nH]1
",0.2616,0.755064526233,2.82933754137653
"Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(NC(=O)C5CC5)nc4)c(=O)c23)cc1
",4.20572,0.401772896893,2.431795208204143
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCCCCCC1
",1.5492,0.630536226173,2.1087041158689352
"CCCN(C[C@@H]1CCCCO1)C(=O)Cc1cc(C)on1
",2.3332200000000003,0.803231429689,2.8572690687399467
"Cc1cccc(C[C@H]([NH3+])[C@@H]2CCOC3(CCCC3)C2)c1
",2.88742,0.896580244854,4.209192062500886
"CC(C)c1nc(C(=O)NCc2cn[nH]c2)n[nH]1
",0.5812,0.733803272796,2.9191011972251713
"CCOC(=O)N1CCN(C(=O)c2cc(OCC)c3ccoc3c2)CC1
",2.7458,0.8465968431569999,2.2416280509112028
"CC(C)(C)c1cc(-n2cnc(C(=O)[O-])c2)nc(Cl)n1
",0.9767,0.776165284147,3.265286952574291
"Cc1ccc(NC(=O)c2cccnc2C(=O)[O-])nc1
",0.40082,0.875787804419,2.511937187356157
"CC(C)[C@H](O)CCNC(=O)N[C@@H]1CCc2c(O)cccc21
",2.0857,0.6733170695469999,3.1436783550837983
"O=C(c1ccncc1)N1CCC(Nc2ccc3cc[nH]c3n2)CC1
",2.6746,0.774535001035,2.4089138440766917
"CC(C)c1nc([C@H](C)Nc2cc(C3CC3)nc3ncnn23)cs1
",3.7547,0.749684378944,3.41191692673343
"O=C(Nc1cccc(F)c1F)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",4.9191,0.7132063571520001,2.6715536283629704
"CCc1ccc(O)c(NC(=O)CCc2cc(OC)cc(OC)c2)c1
",3.5431,0.744472915311,1.976999738547999
"C[C@H]1C[C@@H](N(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C2CC2)CC(C)(C)C1
",4.2931,0.668573322997,3.2716154178643952
"CC(=O)OCc1ccc(C(=O)[O-])o1
",-0.2938,0.622083064478,2.8099856840747597
"CCN(CC)S(=O)(=O)CC(=O)Nc1ccc2oc(C3CC3)nc2c1
",2.3153,0.827417976584,2.551283153640368
"CC[C@H](CO)NC(=O)N[C@@H](c1ccc(OC)cc1)C1CC1
",2.2164,0.723347883632,2.8581730500440106
"CC(C)(C)C(=O)NCCC/C([O-])=N/S(=O)(=O)C1CCCC1
",0.9601,0.454412941876,3.298720818234367
"CCOC(=O)c1sc(N=C(N)N)nc1-c1ccc(OC)cc1
",1.9003,0.497057093263,2.3363526131766683
"O=C(Nc1ccccc1-c1ccccc1)c1ccc[n+]([O-])c1
",3.2393,0.585005092461,1.9960769629559876
"O=C(CN1CCCOC1=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
",1.5528,0.8234995410770001,3.1094995644316032
"CCC(C)(C)NC(=O)c1cc(SC)ccc1[N+](=O)[O-]
",3.2351,0.502935039627,2.3457674050629786
"Cc1noc([C@@H]2CCCN(C(=O)c3ccnc(OC4CCC4)c3)C2)n1
",2.72412,0.845478334288,2.948913922480616
"Cc1n[nH]c2ncc(C(=O)NCc3cc[nH+]c(N4CCO[C@@H](C)C4)c3)cc12
",1.2355200000000002,0.7315950172210001,3.932076961751463
"COC(=O)[C@H]([NH2+]CC1CC1)c1ccc(C2CC2)cc1
",1.7515,0.797828667647,3.60469366901572
"COc1ccc(OC)c(CCC(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)c1
",3.3686199999999995,0.656372046893,2.1369882995003597
"O=C(NC1CC1)c1cnc(Cl)c(Cl)c1
",2.2806,0.794540054083,1.9946186423723
"CCNc1cccc(C[NH+]2CCCC2)c1
",1.2971,0.7657851227529999,3.767277174747973
"CCc1nn(C)c(OC)c1CNc1nn2cc(C(C)(C)C)nc2s1
",3.0049,0.7594304800630001,3.126903433360648
"CC1(C)CN(CCNS(=O)(=O)c2ccccc2)CC[S@@]1=O
",0.8078,0.881500932412,3.217607434057098
"CCc1ccccc1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
",3.4792,0.7890248394120001,2.5198273449625517
"Cc1nc(CCNC(=O)C(=O)Nc2ccnn2C(C)(C)C)sc1C
",2.00884,0.830676125962,2.7974536323923846
"CN(C(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)C1CCCCC1
",4.4314,0.575225416171,3.0638841681540043
"O=C(NCc1ccco1)C(=O)N1CCCCC1
",0.9083,0.7878874226520001,2.0531271783868683
"Cc1ccc(-c2n[nH]cc2CN2CC[C@H]([NH+]3CCCC3)C2)cc1
",1.63812,0.908092397326,4.2715371877845945
"C[C@@H](Oc1ccccc1Cl)C(=O)N1CCO[C@@H](COc2cccc(C(F)(F)F)c2)C1
",4.4325,0.633827604878,3.0105029128994816
"O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCCC3)N1CCN(C(=O)c2ccco2)CC1
",1.7366,0.6974829083040001,3.1976603927822174
"CC[NH+]1CCN(CCNC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1
",-0.0673,0.724922697712,3.9423601866546583
"O=C(c1ccsc1)N1CCN(C(=O)c2cnc3ccoc3c2)CC1
",2.4875,0.717459397896,2.4230411556383693
"CN1CCN(C(=O)CCc2cccc([N+](=O)[O-])c2)c2ccccc21
",3.0104,0.633248387435,2.165523754216263
"Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCc3ccccc3C2)cc1
",3.99432,0.6872755796150001,1.9490358205017628
"CC1CCN(c2ccc(CNC(=O)NCC(=O)N3CCCC3)c[nH+]2)CC1
",1.1586,0.837410032647,3.1204897971559684
"C[C@H]1CC([NH+]2CCC[C@@H]2c2ccccc2Cl)C[C@@H](C)O1
",3.0158,0.875660704051,4.867303356651381
"CC(C)Oc1ccc(F)cc1NC(=O)NC1CCCC1
",3.677,0.8596246815109999,1.917936125061768
"Cc1cc(C)n(C[C@@H](O)CN2C(=O)C(C)(C)N=C2O)n1
",0.39564,0.852823337017,3.486590419286123
"Cc1ccn2/c(=N/C(=O)c3ccc(OCC4CC4)cc3)[nH]nc2c1
",2.5007200000000003,0.801046129914,2.7717659143579105
"CC[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1cc(F)ccc1F
",3.9845,0.6927171599709999,3.190068688366903
"CC(C)C(=O)/C(C#N)=c1\s/c(=C\c2c(F)cccc2F)c(=O)n1C1CC1
",2.25108,0.826553016319,2.9955402586944317
"CCc1ccsc1C(=O)N[C@@H]1CCCn2c(C)nnc21
",2.47532,0.943654865576,3.1368326314929824
"CCOc1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)nc1
",1.3818,0.781042273041,2.1676243130997186
"C[C@@H](O)[C@@H](N1CCN(CCO)CC1)S(=O)(=O)[O-]
",-2.1516,0.580732838121,3.7527113960677814
"Cc1nc(-c2cccc(C(=O)OCC(F)(F)F)c2)cs1
",3.83762,0.7832970428139999,2.1440539772096194
"C[C@@H]1COCCN1c1nccc(OCc2ccccc2)n1
",2.2807,0.8638646039069999,2.6748040114507834
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)C1
",-0.4405,0.7740514907610001,3.830633555471085
"COC(=O)[C@@H](CC(C)C)NC(=O)c1csc(C#CCO)c1
",1.4094,0.6434469787039999,3.112654383659221
"O=C([O-])Cc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
",2.0319,0.664123249157,2.204481634548145
"CC[NH2+][C@H](CSC)[C@H]1CCO[C@]2(CCOC2)C1
",0.887,0.8092984663609999,5.52079777262061
"COc1cc(CNc2ncc(-c3cnccn3)c([C@@H]3CCCO3)n2)cc(OC)c1
",3.4144,0.639691020621,3.1181015671012178
"Cc1ccc2c(C(=O)N(C)Cc3cccnc3)cc(C3=CN=NC3)nc2c1C
",4.32554,0.656854106248,2.9670642754318948
"CC1(C)Cc2cc(C[NH+]3CCC(N4CCCC4=O)CC3)ccc2O1
",1.5698,0.92158982505,3.721848857501724
"CC[NH+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1cccs1
",1.5203,0.85677368331,3.622401187721501
"CCCNc1ncnc(Nc2ccc(OC)cc2)c1N
",2.6329,0.7474503655320001,1.9986299654319224
"C[C@H]1CC(C(=O)N2CCN([C@@H](C)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1
",3.7488,0.79467227558,3.3739466267957448
"O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21
",4.0066,0.232113367496,3.692494310037157
"CCCS(=O)(=O)Sc1ccc([N+](=O)[O-])cc1
",2.4267,0.461850320494,2.6266711944896546
"COc1ccc(OC)c(S(=O)(=O)N2CCN=C2c2ccccc2)c1
",2.1549,0.834740601776,2.2137144781981632
"CNC(=O)c1ccc(CS(=O)(=O)c2nc(-c3ccccc3)cs2)cc1
",3.1436,0.736276622718,2.166583847227564
"CC1=C[C@H](c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)o2)N=N1
",3.5399,0.767915980513,3.506846398372001
"COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2
",4.0427,0.691936565345,2.504896011294706
"CN1CCO[C@H](c2noc([C@H]3C=CC(=N)S3)n2)C1
",1.39407,0.8807914895960001,4.539767044952867
"CC[NH+](CC)CCNC(=O)c1ccc(C)cc1F
",0.78862,0.784579694183,3.2275036520515687
"Cn1cc(Cl)c(C(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)n1
",3.6415,0.687079962974,2.941583153249848
"CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCCCCCC1
",4.0933,0.716304460461,2.5138810676593817
"CC[C@H]1C[NH2+][C@](C)(C2CC2)CN1Cc1cccc(O)c1
",1.7185,0.884994701174,4.1067878074208615
"CC[C@H](C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccc1
",4.3610000000000015,0.599628339577,2.7871313129817725
"COc1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1
",4.3948,0.6720091783550001,1.9164859169963364
"CC(C)(C)c1ccc(SCC(=O)NCCc2n[nH]c(=O)[nH]2)cc1
",1.8465,0.707887340396,2.5564635710507577
"COc1cc(C)ccc1NCc1cccc(C#N)c1
",3.4874,0.885478190308,1.8142591999347744
"CCCNC(=O)c1ccccc1NC(=O)[C@H](CC)c1ccccc1
",3.9587,0.781936821173,2.204519811560962
"CCOc1ccc(N2C(=O)[C@H]3CC=C[C@@H](C)[C@@H]3C2=O)cc1
",2.7869,0.629661934395,3.097503478046637
"C[C@H](C(=O)NC1CCCC1)[NH+](C)Cc1cc(-c2cccnc2)no1
",1.1986,0.8454146886630001,3.8915237720633975
"O=Cc1c[nH]nc1-c1ccc(Br)cc1
",2.6517,0.830675955054,2.6813286626152166
"COc1cccc(OCCNC(=O)Nc2ccccc2C(F)(F)F)c1
",3.9145,0.7476895484559999,1.9094290383744443
"N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1ccccc1
",5.1456800000000005,0.5033258200949999,2.0717396977151044
"O=C([O-])c1ccccc1OCC[S@@](=O)c1cccc(F)c1
",1.3758,0.81700853776,3.136761554454526
"CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(C[NH+](C)C)ccc12
",2.6804,0.554716534666,3.0137992606389936
"O=C(CC(=O)N/N=C\c1ccncc1)NCc1ccccc1
",1.2382,0.483386330205,2.0204505206482963
"O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cc2ccccc2[nH]1
",5.2111,0.371209887831,2.598449030007668
"Cc1cc(C)c(OC/C=C/CN2CCOCC2)c(C)c1
",2.87906,0.7652765061139999,2.316668831828684
"Cc1ccccc1C(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1
",4.7482,0.623772360388,2.755810547212816
"Cc1ccc(C(=O)N2CCC[C@H]2c2ccsc2)cc1S(C)(=O)=O
",3.43732,0.835051902712,2.7062880362008848
"COc1ccc(Br)c(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)c1
",3.814,0.429603914627,2.5909842032096098
"CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1
",3.879,0.379370193531,2.365912664187931
"C[C@@H](Sc1ccncc1)C(=O)OC(C)(C)C
",2.9039,0.595317296428,2.6805324049438983
"CCc1cnc([C@H](C)NC(=O)N2CCOC[C@H]2C2CC2)s1
",2.5869,0.927514055838,3.564356231269564
"CCc1nc2ccccc2n1[C@@H](CC)C(=O)NCCc1cn[nH]c1
",2.6318,0.698689086395,2.9715532662137254
"CCNC(=O)CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(OC)cc1
",0.2173,0.818622529049,3.5442863765816184
"O=C1CC[C@@]2(CCCN(C(=O)c3cccnn3)C2)CN1CCc1ccccc1
",2.5641,0.8183599928409999,3.407787044850348
"Cc1cccc(N2N=C([N+](=O)[O-])[C@@H](c3ccco3)[NH2+][C@@H]2c2ccco2)c1
",2.59472,0.574384085242,4.2504189190755
"CC[C@@H]1CCC[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2)CC1
",3.714,0.821159385612,4.6273350472629415
"Cc1cccc(C(=O)N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccccc4Cl)CC3)C2)c1
",3.11192,0.67525436058,3.5373501082203127
"Cc1cc(=O)[nH]c([C@@H](C)OC(=O)c2c(C)nn(C)c2C)n1
",1.34666,0.871071644393,3.1691648232196585
"Cc1nnc(-c2cccc(C(=O)NCC(C)(C)CC(C)C)c2)o1
",3.84712,0.8511797825499999,2.3897969158309778
"Cc1ccccc1CN(C)C(=O)Nc1ccc(-c2cc[nH]n2)cc1
",4.04902,0.7338920204709999,2.337313740444868
"CCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1
",1.5359,0.759806254209,2.7992451822811457
"CCCCNC(=O)N1CCC2=NN=C(c3ccccc3F)[C@@H]2C1
",2.8160000000000003,0.847659428108,3.255552634102981
"Cc1cc[nH+]c(N[C@]2(C(F)(F)F)N=C(c3ccccc3)N=C2[O-])c1
",1.69882,0.93505617395,4.425039204415691
"CCOC[C@@H]1CCCN(C(=O)c2oc3ccc(OC)cc3c2C)C1
",3.63852,0.817282340177,2.7051254676695593
"C[C@@H]([NH2+]CC(=O)NC1CCCCC1)c1cccc(F)c1
",1.899,0.854562679458,3.3439540889828616
"CCN(Cc1ccoc1)C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",3.4365,0.851973775382,3.4471147673368283
"COc1ccccc1[C@H](C#N)C(F)(F)F
",2.86468,0.7536865502760001,2.9492508051078907
"CC[NH2+]Cc1ccccc1N1CCC(OC)CC1
",1.3851,0.863182110245,3.0313163135658794
"C[C@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)C(=O)N1CCCC[C@@H]1C
",3.1612,0.810107268511,2.7874160869187783
"CCO[C@@H]1C[C@@H](Nc2cccc(C(=O)OC)n2)C12CCCC2
",3.0179,0.838229010331,3.8466822313443303
"C[C@H](NC(=O)N1CC[C@H](C)[C@H](O)C1)c1ccc(Cl)s1
",2.8748,0.8755706558670001,3.4067012392093883
"C[C@@H]([NH2+]CC1CCC(C(N)=O)CC1)c1ccc2c(c1)CCCC2
",2.4815,0.8606762792110001,3.5416917949421425
"CC[C@H](O)C[NH+]1CCC(NC(=O)C[C@H](C)c2cccc(F)c2)CC1
",1.2537,0.7097156264899999,4.178815620513455
"CN(Cc1ncnn1C)C(=O)COc1ccccc1C#N
",0.72418,0.821917473041,2.384019630862417
"Cc1cccc2cc([C@@H]3NC(=O)[C@H]4CCCCN43)c(Cl)nc12
",3.17952,0.810241566864,3.376163775809585
"CN1C(=O)N[C@@H]2C[NH2+]CC[C@H]21
",-1.6543,0.459724661999,5.446266490474826
"Cc1ccccc1-c1nnc(S[C@H](C)C(=O)NC[C@H](C)c2ccccc2)n1C
",4.19102,0.586535000547,2.8398811807009867
"O=C(Nc1ccnn1Cc1ccc(Cl)c(F)c1)[C@@H]1CCS(=O)(=O)C1
",2.0971,0.8955717919760001,2.9077260012009973
"Cc1ccnc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1
",3.35992,0.579185015219,2.461225478659673
"COc1cccc(C(=O)N2CCOC[C@H]2CC(C)C)c1F
",2.7214,0.852926129925,2.7915779910862764
"C[C@@H]1CCC[C@](C#N)([C@H](O)c2ccnc3ccccc23)C1
",3.988280000000001,0.8728838519700001,3.73271745457858
"Cc1ccc(CC(=O)NCc2ncc(-c3ccccc3)o2)cc1
",3.50892,0.766714309579,1.8855037224571856
"Nc1cnc(Cl)nc1NCc1ccco1
",1.9173,0.7839027361579999,2.5019506501098188
"C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(F)cc1
",2.9744,0.804264681663,2.010967867312072
"O=S(=O)(Cc1nc2ccccc2s1)c1nncn1C1CC1
",2.1966,0.738355485553,2.7023674665860167
"CCOC1CCN(c2nc(C(C)C)c(C[NH2+]C)s2)CC1
",1.965,0.877620320284,3.4394182679189105
"Cn1ncc2nc3cc([N+](=O)[O-])ccc3c([O-])c21
",1.1033,0.476767910686,3.0059261952226835
"C/[NH+]=C(\NCc1cccc(C)c1)NCc1coc(-c2ccccc2)n1
",1.59582,0.493784011505,2.8200181487161564
"CCCc1nnc(C(=O)N(C)Cc2cnc3ccccn23)o1
",1.942,0.7234188118100001,2.7756486319120324
"CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCC[NH+]2C)CC1
",1.0981,0.904780635499,4.088080122299323
"O=C1N(c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1(F)F
",3.181,0.7871069506630001,2.8610379487882973
"COc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(OC)c1
",3.329,0.513550674469,2.0492527134922813
"CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3OC)CC2=O)cc1
",4.5015,0.522976443421,2.4729969309871027
"CC1=C(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)C2(CCCCCC2)OC1=O
",4.2869,0.340870897174,3.301067388921764
"NC(=O)c1cc([C@@H]2CCCN(C(=O)c3ccn(-c4ccccc4Cl)n3)C2)n[nH]1
",2.3675,0.7028990537469999,3.146479269428175
"Cn1ccc(S(=O)(=O)NCCNC(=O)N2CCc3cc(F)ccc3C2)c1
",1.2104,0.7744344249770001,2.560859415701806
"Cc1ccc(CSCC(=O)N2CCOC[C@H]2C2CC2)cc1
",2.8656200000000003,0.831243520288,2.7552182298130656
"CCC(CC)N(CCOC)C(=O)Nc1ccc2c(c1)OCCCO2
",3.5168,0.808541421304,2.405015383175538
"Cc1ccc(C(C)C)cc1OC(=O)CCn1c(C)csc1=O
",3.64574,0.607753871792,2.3620687418021418
"O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",4.2904,0.721261708283,2.6670552215056813
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1
",3.36812,0.808319935958,3.0435265555792737
"O=C(Cc1csc(-c2cccs2)n1)Nc1cccc(F)c1
",4.1919,0.752585154178,2.0336199129920693
"NC(=O)Cn1cc(C(=O)N2CCCCC[C@@H]2c2ccccc2)nn1
",1.5209,0.929673338327,2.66885025618028
"Cc1cccc([C@@H](C)S(=O)(=O)c2ccc(Cl)cc2)c1
",4.18332,0.817319954572,2.4100348546805623
"Cc1nc(C)c(C(=O)N(C)[C@H](C)c2sc(C(C)C)nc2C)o1
",4.01296,0.8229567469910001,3.4639460567533282
"Cc1cccc(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c1C
",5.15003,0.452748988374,2.2177650005279386
"CC[C@H](NC(=O)c1nnn(-c2cccc3cnccc23)c1C)C(=O)OC
",1.80532,0.707343723125,2.880472075662261
"CCOC(=O)[C@H](F)Sc1ccncc1N
",1.6146,0.6339920127650001,3.2962909739634245
"Cc1ccc(OCC(=O)Nc2cccc(N3CCCC3)c2)cc1
",3.61272,0.893630432474,1.6645976374973692
"Cc1[nH]c2ccc(F)cc2c1CC(=O)N(C)c1ccc(S(C)(=O)=O)cc1
",3.2244200000000003,0.7503956349070001,2.301378351868861
"CC(C)Cn1ncc2cc(C(=O)NC[C@@]3(O)CCSC3)cnc21
",1.6851,0.876619520846,3.4258269859050263
"C[NH2+][C@H](Cc1nc([C@@H]2CSCCS2)no1)C(C)(C)C
",1.7411,0.924934833773,4.870585775168289
"C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1
",3.2912,0.7942470282449999,2.7894798565469885
"Cc1csc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)n1
",3.69912,0.554951085616,2.239654208672292
"Cc1cnc(-c2cccc(NC(=O)NNc3ccc(F)c(F)c3F)c2)o1
",4.21592,0.4605990532980001,2.5282431880937986
"CN(Cc1cc(=O)n2ccsc2[nH+]1)C1CCC1
",1.1594,0.830038328925,3.843029081840556
"C[C@@H](c1cccs1)N(C)C(=O)C[S@@](=O)c1ncccc1Cl
",3.1237,0.827419572716,3.5718300792217286
"CCOc1ccc(-n2c([C@H](C)Cl)nc3cccnc32)cc1
",4.119,0.654773878643,2.5768359221207597
"O=C1/C(=C/c2cccs2)CN(c2cccc[nH+]2)C/C1=C\c1cccs1
",4.18,0.627173211594,3.704051651977058
"Cc1oc(C[NH2+]C(C)C)cc1C[NH+]1CCC(C)(C)C1
",0.8746200000000001,0.827411457724,5.370848464148018
"CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCOCC1
",1.9812,0.91900959769,2.3675462078600096
"Cc1cc(NC(=O)[C@@H]2CCCCC[C@H]2[NH3+])ccc1Br
",2.88682,0.8004538258230001,3.376376776619667
"Cc1ccc(N2C[C@@H](C)[NH2+]C[C@@H]2c2ccccc2)c(C)n1
",2.21164,0.918367439176,3.9051407423517017
"CCOC(=O)N[C@@H]1CCC[NH+](CCC(=O)Nc2cccc(C#N)c2)C1
",0.68028,0.718954013759,4.001150654954246
"CC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)c2c(C)noc2C)CC1
",3.1000400000000004,0.787523589416,3.016419476341514
"CC(C)(C)[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1nc2ncccn2n1
",-0.6818,0.63801798618,4.4654171665821965
"CC(C)CC1(C(=O)N2CC(=O)NC(=O)C2(C)C)CCCC1
",1.8565,0.813179734018,2.968942521531071
"C[C@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O
",2.5788,0.7530657272769999,2.911768367675105
"COC(=O)c1ccc(NC(=O)Cc2c(F)cccc2F)c(F)c1
",3.0717,0.869431305367,1.9096584542925128
"COc1ccc(N(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](C)C2CC2)cc1
",4.4404,0.586640748362,2.649686406536865
"CCOC(=O)c1[nH]c(-c2nc3ccccc3nc2C)c(C#N)c1N
",2.5639,0.714213810177,2.7335618510623494
"c1ccc2c(c1)oc1c(C[NH+]3CCN(CCn4cncn4)CC3)cccc12
",1.5782,0.590950203242,3.4280319447440046
"Cc1nnc(SCC(=O)Nc2ccccc2N2CC[NH+](C3CCCCC3)CC2)s1
",2.61492,0.6853123066079999,3.3625407586252987
"O=C1Nc2ccccc2S[C@H]1C(=O)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1
",1.4768,0.691076459352,3.034057097086708
"O=C(N[C@]1(C(F)(F)F)N=C([O-])N(CCC2=c3ccccc3=[NH+]C2)C1=O)c1ccccc1
",-1.8117,0.621292685964,4.2170248116570335
"CC(C)(C)C(=O)NCCC(=O)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.9254,0.775455949982,3.1479178019141427
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(N3CCOCC3)cn1)C2=O
",2.24152,0.739152262665,2.3016069486594795
"COC[C@@H](O)C[NH+]1CCC(NC(=O)NC2(c3cccc(F)c3)CC2)CC1
",0.1686,0.5699895391650001,4.1082389882017765
"CC[NH2+][C@@H](CC)[C@@H]1CCc2cccnc21
",1.4733,0.8001423779919999,4.368795822118798
"O[C@@H](CNCc1ccccc1F)c1ccccc1
",2.6489,0.845412885271,2.103977076792932
"CC[C@H]1CCCCN1c1cc(C(C)=O)ccn1
",3.0531,0.7422490300110001,2.611313883529146
"CNC(=O)c1ccccc1NC(=O)CCOc1ccccc1Cl
",3.1072,0.8428737908570001,1.7533490037430646
"O=c1[nH]n(-c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(=O)c2ccccc12
",2.4304,0.552010938247,2.278037896781125
"COc1ccc(NC(=O)CSC2=NC(=O)[C@@H]3CN(Cc4ccccc4)CCC3=N2)cc1
",3.2262,0.740087677077,3.0961129283679103
"CC(=O)NC[C@H](C)OC(=O)[C@H]1CCC[NH+](C)C1
",-1.0211,0.653024753192,4.674735599933454
"C[NH+](CCNC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)C1CCCCC1
",3.1005,0.703288288011,3.7372051740097874
"C[C@@H]1CN(Cc2cc(Cl)ccc2Cl)c2ccccc2C[NH2+]1
",3.4655,0.8780501815520001,3.4532259221207595
"Cc1cccc(-n2ncc(C(=O)Nc3cccc(C(=O)[O-])c3C)c2C)c1
",2.41336,0.784354246653,2.383352566386737
"CC(C)c1ccc(-c2cnc([C@@H]3N[C@H](C(=O)[O-])C(C)(C)S3)s2)cc1
",3.1656,0.8932725842560001,3.890416079755704
"CCOC(=O)C1=C(C)N=C(C)/C(=C(\[O-])OCC)[C@@H]1c1ccc(O)cc1
",2.3958,0.654287549552,3.3171325876389886
"C[NH+](CCC(=O)N1CCCCC1)C[C@H](O)CN1CCOCC1
",-1.4032,0.6417197710760001,3.88982970987552
"Cc1cnc(-c2cccc(NC(=O)NCc3ccc(OC4CCCC4)nc3)c2)o1
",4.68812,0.607112383027,2.4570625685800493
"C[C@@H](c1ccccc1F)S(=O)(=O)c1ccc(C(=O)N2CCCC2)cn1
",2.9916,0.829991840234,2.7726852961069905
"COC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1
",3.08934,0.5939988192710001,3.4801937742099884
"CCCC1CCC(C#N)(C2(O)C[C@H](C)C[C@@H](C)C2)CC1
",4.6738800000000005,0.777982442969,4.034508861366914
"CC(=O)Nc1cc(C(=O)NC[C@H](O)c2ccc(F)cc2)ccc1C
",2.55592,0.7866401910490001,2.279468042741545
"CCOc1ccccc1C(=O)NC1(C(N)=O)CCCCC1
",2.0033,0.874356367897,2.1262277143043993
"CC(C)C[C@@H](C(=O)Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",3.6099,0.51339445481,4.330691278670933
"CC(C)Oc1ccc(NC(=O)NCc2ccc([N+]3=CCCC3)cc2)cc1
",4.3041,0.730103779874,2.663286104848277
"C[C@H]1CCN(C(=O)Nc2nnc(C(F)F)s2)[C@@H](C)C1
",3.128,0.897997076775,3.412082219290204
"C1CC[C@@H](CNc2nc3nonc3nc2NC2CCCC2)OC1
",2.3483,0.867519626875,3.2420776265018882
"CC(C)Cc1nc(CN2CCO[C@@H](Cn3cncn3)C2)no1
",0.7606,0.791930740044,3.1834348415676548
"COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl
",4.8963,0.524448406334,2.694417200159004
"C[C@@H](c1ccco1)[NH+](C)C1C[C@@H](C)O[C@H](C)C1
",1.8113,0.875227615662,4.835525213048856
"CCCn1cncc1C[NH+]1CCC[C@@H]1[C@@H]1CCCC1=O
",1.2096,0.888500680695,4.8341359955855925
"Cc1noc(C)c1CCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1
",3.4931400000000004,0.6691129373420001,2.2567359599036205
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccccc2C)cc1Cl
",4.18282,0.7839731724860001,2.448182487997782
"CC[C@H](C#N)Oc1cccc(C[NH2+][C@H](C)c2ccnc(Cl)c2)c1
",3.24058,0.7800141391009999,4.128779853473248
"O=C([O-])CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccc(F)c1
",2.7960000000000003,0.745290098704,3.060809694208098
"C[C@@H]1C[C@]2(CC[NH2+]C[C@@H]2c2cccc(F)c2)CCO1
",2.0617,0.828961940729,4.985941932506369
"C[C@@H]1OCC[C@H]1C(=O)Nc1cccc(C#CCCO)n1
",1.179,0.8219931285619999,3.602437532695585
"CCCC(=O)N[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2)C1
",2.3612,0.876529123841,2.673370149331236
"CCC[NH2+][C@H](C)C1CC[NH+]([C@@H]2CCOC3(CCC3)C2)CC1
",0.7449,0.7833039915729999,6.1026199671172146
"Cc1ccsc1[C@@H](Cc1ccccc1)NC(=O)C(=O)NC1CC1
",2.73512,0.825085116329,2.724941068745263
"CC(C)c1cc(C2CC[NH+](Cc3c[nH]nc3C(=O)[O-])CC2)n[nH]1
",-0.4178,0.723205799835,4.729735275932415
"CC(C)(C)OC(=O)N1CC(=CC(=O)NC[C@H]2CCCS2)C1
",2.1753,0.814154502944,3.5463790800154964
"C[NH+]1CCCC[C@H]1CN1CCN(C(=O)Cc2ccc(F)cc2)CC1
",0.5796,0.8890360821850001,3.7491210964781136
"CC(C)[C@H](O)CCCc1nccs1
",2.4827,0.789289200461,2.9057120516974155
"CCN1C[C@@H](C(=O)N[C@H](C)c2ccc(OC)cc2OC)CC1=O
",1.7494,0.873439456393,2.818340631157102
"CC(C)[C@H]1CN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)CCS1
",2.5553,0.8632211660119999,3.4875097860494115
"Cc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)n(-c2ccccc2)n1C
",4.14722,0.6784769047849999,2.1295599922151105
"COc1ccccc1[C@@H]1C[NH+](Cc2cc3c(cc2C)OCO3)C[C@H]1C(=O)[O-]
",0.28072,0.839178296939,4.446401234545871
"Cn1cnnc1CCNc1ccc(C#N)c(N)c1
",0.92358,0.789301781632,2.6024525300643138
"CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1
",3.157,0.5067446323070001,3.4357410873998893
"CCCCS(=O)(=O)N1CCC(C(=O)N2CCO[C@H](CCC)C2)CC1
",1.8558,0.699449987281,2.855335874909377
"c1ccn2c(Sc3ncnc4ccsc34)nnc2c1
",2.8852,0.525801165946,2.647608457694556
"C[C@H](S[C@H](C)C(=O)Nc1ccccc1F)c1ccccc1
",4.6471,0.832426333943,2.606552059170477
"COc1cc([C@H](C[NH3+])CO)ccc1C
",0.32142,0.745115776532,3.2974593651135216
"COc1ccccc1[C@H]1Cc2[nH]ncc2[C@@H](O)C1
",2.1817,0.853570955298,3.3257282875564176
"Cc1cccc(CS(=O)(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)c1
",0.95862,0.7488186184319999,3.218051036763097
"Cc1ccc(OC[C@@H](O)C[NH+](C)Cc2cc(C)on2)c(C)c1
",1.05446,0.813667800503,3.9457023454366804
"CNC(=O)[C@H]1CCCN(C(=O)C(=O)Nc2cccc(F)c2C)C1
",1.05722,0.810388004046,2.6530208658712144
"Cc1nsnc1COc1cccc(C(=O)NCC(=O)N2CCOCC2)c1
",1.01412,0.820180891482,2.4133039510021224
"Cc1cc(C)n2ncc(C(=O)Nc3ccc(O)cc3)c2n1
",2.30404,0.707923861101,2.0694584835351684
"COc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(C)C
",2.927,0.901206520785,2.0427356178766445
"Cn1c(NCc2ccc(C3=NN=CC3)cc2)c(C#N)c(=O)n(C)c1=O
",0.74638,0.904076164895,2.9643239834293915
"CC(=O)N1CCC[C@H]1c1nnc2n1CC[NH+](Cc1ccccc1Cl)CC2
",1.2561,0.8898127305660001,4.211932149844731
"COCCc1noc(CNc2ccccc2-c2cc(F)c(F)c(F)c2)n1
",3.9549,0.622154157364,2.438220965555137
"Cc1sc(-c2ccco2)nc1C(=O)N1CCC[C@H](O)C1
",2.30842,0.923499403472,2.9139192711690964
"Cc1cn2c([nH+]1)[C@H](CNCc1c(C)nc3sc(C)cn13)CCC2
",2.60386,0.7969892052349999,4.291437948788297
"CSCCCCNC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.6821,0.7077217938950001,3.2633376149872633
"CCCN(c1cccc(N)c1)[C@H]1CCO[C@]2(CCSC2)C1
",3.5399,0.84329006214,4.258425049084428
"Fc1ccc2nc(NC[C@H]3CN4CCC[C@@H]4CO3)sc2c1
",2.7105,0.9415316083700002,3.228740791979492
"C[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)c2ccc(Br)o2)C1
",3.6008,0.82449928983,2.7466661164134454
"Cc1cc2cc(C#N)c(SCC(=O)Nc3c[nH]c(=O)[nH]c3=O)nc2cc1C
",1.83072,0.594906739602,2.675214577222638
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(C#N)ccc2Cl)C1
",0.33198,0.71167088631,3.947248323464796
"O=S(=O)(Nc1nc2ccccc2nc1N1CCOCC1)c1ccc2c(c1)OCCO2
",2.0384,0.6766973193529999,2.3958698369339952
"C=CCN1C(=O)CS/C1=N\C1=C(C)N(C)N(c2ccccc2)C1
",2.7023,0.7932683962549999,3.289279417944248
"CCc1nnc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(c2ccccc2)C3=O)s1
",2.7019,0.6998200809,2.482330037359839
"CC(C)n1nnnc1-c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1
",2.9445,0.757291703334,2.2765218198261863
"C[C@H](C(=O)NCCC[NH+]1CCc2ccccc2C1)n1cncn1
",-0.0134,0.7585153683660001,4.198316160105765
"O=S(=O)(c1ccc(F)cc1)N1CCCN(Cc2cc(-c3ccco3)on2)CC1
",2.9703,0.643027203881,2.3024212198763383
"C[C@@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])cc1
",-2.7429,0.6099611881270001,4.22734861575878
"O=C(Cn1c(=O)cnc2ccccc21)Nc1cccc2ccccc12
",3.1884,0.618491470359,1.8966371160501936
"C[NH+](C)C1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1
",-0.1477,0.5331808734610001,3.4224847203395377
"CCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)CC1
",1.70944,0.774705635521,2.6768017911522506
"Cc1ncccc1NC(=O)N1CCN(Cc2cccc3ccccc23)CC1
",3.89292,0.7455314701100001,2.0340163221106597
"CCn1nc(C)c(CNc2cccc(Br)c2C)c1C
",4.20286,0.8778401753149999,2.2787264583174167
"Cn1c([C@H](C#N)C(=O)c2c(F)c(F)c(F)c(F)c2F)nc2ccccc21
",3.75888,0.298362819667,3.1832861867566447
"CC(C)(C)CCCNC(=O)NC[C@H]1CCCN(c2ncccn2)C1
",2.8185,0.780278886159,2.8371342911989714
"CC1CCN(c2ccc(C(=O)Nc3nncs3)cc2[N+](=O)[O-])CC1
",2.9349,0.667797914522,2.3262511297818733
"COc1ccc([C@@]2(O)CCCS[C@H]2C)c(C)c1
",3.10672,0.8655593698819999,3.4759657332199914
"O=C(NCc1cccc(Cl)c1)C1=NO[C@@H](Cc2noc(-c3ccc(F)cc3)n2)C1
",3.5329,0.650461644418,2.9803833770559685
"N=C([S-])Cc1ccccc1Cl
",2.40667,0.426227611233,2.8422311055279987
"Nc1cnc(NCCc2ccccn2)c(Br)c1
",2.4759,0.907960432252,2.3113635991090025
"N#Cc1ccc(N2CCC[C@H](NC(=O)N3CCO[C@H](C#N)C3)C2)c(F)c1
",1.60016,0.875503926438,3.483693014709597
"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)c(Cl)c1
",5.1419,0.705703566117,1.8082225879559888
"CCOC(=O)C1CC[NH+](Cc2cc(C)c(C(=O)OC)o2)CC1
",0.7326199999999999,0.8260062508730001,3.708249965005168
"CC(=O)c1ccccc1C(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C
",4.0465,0.769551113199,2.831157067126544
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)C[C@H]1C=CCC1
",3.5999,0.776074998551,3.3660912483370584
"[NH3+][C@@H]1C=C[C@H](C(=O)NCCOCCO)C1
",-1.7019,0.386694487134,4.2484229879761966
"CC(C)c1cc(C(=O)N2CCSCC2)on1
",1.987,0.796946398834,2.590548475348333
"CS(=O)(=O)[N-]c1ccc(OC(=O)c2cnn(-c3cccc(Cl)c3)c2)cc1
",3.7097,0.475049433533,3.026945611697592
"[NH3+]C[C@@H](O)Cc1ccccc1
",-0.1681,0.640471174028,3.0277128364969856
"C[C@@H](C(=O)NCc1ccccc1F)[NH+]1CCN(c2cccc[nH+]2)CC1
",0.0496,0.827740448947,4.564979307096001
"CS(=O)(=O)NC1CCC([NH2+][C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)CC1
",1.2349,0.825520464031,5.544107265351774
"NC(=S)[C@@H]1CN(CCOCC(F)(F)F)CCO1
",0.5522,0.596295362574,3.2983472447331588
"CC[C@H](CSC)N(C)C(=O)Nc1cccc([S@@](C)=O)c1
",3.0293,0.868172274695,3.531534968593021
"CCOC(=O)[C@H](F)[C@@H](C)[NH2+]C[C@@H]1C[C@@]12CCc1ccccc12
",1.7436,0.8198574901350001,4.981361818725219
"C[C@@H](CC(=O)[O-])CC(=O)NC[C@@]1(C)CCCO1
",-0.1621,0.724065867799,4.017889656937347
"O=c1ccc(-c2ccc(F)c(C(F)(F)F)c2)c[nH]1
",3.1998,0.770013805315,2.219449962883594
"CCc1cc2c(CSc3nc4ccccc4o3)cc(=O)oc2cc1O
",4.4945,0.411329388755,2.4666416207920268
"C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCC[C@H](c3nnc4n3CCCCC4)C2)C1
",1.2713,0.876996686702,4.651161352457125
"CCN(CC)C(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)S[C@@H](C)C2
",3.2888,0.515529164939,2.959305753405154
"Cc1nn(C)c(C)c1-c1ccnc(NCc2ccc3nonc3c2)n1
",2.64224,0.610229249851,2.626780082330489
"Cc1cc(C[NH+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)on1
",-1.2261799999999998,0.7663521837270001,5.260276644753709
"C[C@H]([NH3+])[C@H](c1cc(Br)cs1)N(C)C[C@@H]1CCC[NH+]1C
",0.7909999999999999,0.824300056327,5.7094556359187685
"COc1ccc([C@@H]2OC[C@@H]3O[C@H](OC)[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O2)cc1
",2.4268,0.7952720438009999,3.6878083615409674
"O=C(NCC(F)(F)F)c1cc(C2CC2)on1
",1.8441,0.873471551885,2.5024518742749877
"Cc1cc2ccccc2n1CC(=O)Nc1ccccc1C[NH+](C)C
",2.23292,0.7446030139300001,2.7667583696008773
"O=C1[C@@H]([NH2+]Cc2ccn(-c3ccccc3)n2)CCN1c1ccccc1
",1.7412,0.7790604658470001,3.3879592967009917
"CC(C)[NH+](Cc1ccc([N+](=O)[O-])cc1)CC1CC[NH2+]CC1
",0.3615,0.600588778227,4.79331774741411
"C[C@@]1(c2ccccc2Br)NC(=O)N(CCOc2ccccc2)C1=O
",3.2951,0.7851271187309999,2.5124827074885623
"Cc1csc([C@H](C)NC(=O)NCCc2cc(F)cc3c2OCOC3)n1
",3.06002,0.84421210769,3.1568320969118187
"COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[NH+]32)cc1
",2.98482,0.47053834591,4.306272563320527
"O=C(N[C@H](CCc1ccccc1)c1ccccc1)c1sccc1Br
",5.6145,0.558417064308,2.4043646661181697
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+]CCc1nnc(-c2ccccc2)o1
",3.0573,0.8809659045270001,4.0814379928837345
"Cc1cc(C(=O)NCC[C@@H](O)c2ccccc2)[nH]n1
",1.57162,0.7692706057459999,2.732995604187465
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCc1ccc(OC(C)C)nc1)C2
",3.10554,0.8969076872299999,2.8358316697333628
"COc1ccc(C)cc1NC(=O)[C@H]([NH2+]Cc1ccc(F)cc1)c1ccccc1
",3.58612,0.642898258963,3.0659967694281764
"Cc1csc(-c2ccc(NC(=O)N3C[C@H]4CCCC[C@H]4C3)cc2)n1
",4.7724199999999986,0.8170829356370001,2.91524201382164
"CC(C)(C)[C@H](NC(=O)CCc1ccc(Cl)cc1Cl)C(N)=O
",2.9422,0.8626760930320001,2.60815508295992
"CC[C@](C)(NC(=O)N1CCC[C@H](C)C1)C(N)=S
",1.8827,0.7638072935950001,3.2517483191447045
"Fc1ccccc1COc1ccc(/C=N/[C@H]2N=NC=[NH+]2)cc1
",1.6819,0.845508258709,3.632241576035109
"CCc1cc(N2CCC([NH2+]Cc3cn(C)nc3-c3ccccc3)CC2)ncn1
",2.1719,0.717434061,3.2645516347189485
"CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(C)=O)C1
",2.5967,0.924273400268,2.8371331320294946
"C[C@H](NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1)C(=O)N1CCCCC1
",2.3096,0.89782708422,2.9449765905931735
"COC(=O)c1sc(NC(=O)COc2c(C)cccc2C)nc1C1CC1
",3.44144,0.7818750645170001,2.3354726408589173
"CCCc1cc(NC(=O)N(C)[C@@H](C)c2ccccc2OC)n(C)n1
",3.6061,0.85780442624,2.8834918189653216
"C[C@@H]1CC[NH+](CCn2c(=O)oc3cccnc32)[C@H](C)C1
",0.6928,0.913074528642,4.700049062736226
"CCOc1ccccc1NC(=O)c1csc(Nc2ccccc2)n1
",4.5377,0.661665463962,1.8537842325614464
"CCN1C(=O)c2cccc3cc(S(=O)(=O)NCCCC(=O)[O-])cc(c23)C1=O
",0.2641,0.548033734852,2.7438172300292902
"COC[C@@H](C)NC(=O)[C@]12CC[C@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C
",1.70016,0.8885644532100001,4.835658247727405
"CC[C@](C)([NH3+])c1ncc(-c2ccc(C)o2)[nH]1
",1.84522,0.8337915012360001,3.9094725252886704
"O=C(NC[C@H](O)c1c(F)cccc1F)c1cc(F)ccc1F
",2.7064,0.848924334068,2.5443164281061157
"Cn1cc(S(=O)(=O)NCc2c[nH+]n(C)c2N)cn1
",-1.3666,0.7557808449339999,3.6721347352540814
"Cc1cc(Cl)c(N)cc1S(=O)(=O)N1C[C@H](C)[C@@H](C)C1
",2.50712,0.8527505811660001,3.2375002192902045
"Cc1[nH+]ccn1CCN1CCN(C(=O)c2c(F)cccc2F)CC1
",1.34682,0.855656520877,3.0643142519538187
"O=C(c1cccc([N+](=O)[O-])c1)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F
",2.8211,0.678263492165,3.0115756490660743
"Nc1ccc2noc3c2c1C(=O)c1ccccc1-3
",2.6214,0.474858741115,2.433170455577713
"C[C@H](N[C@@H](C)c1cccc(Cl)c1)C(=O)NCc1ccccc1
",3.6955,0.829394739068,2.467881074639788
"NC(=[NH2+])SCC(=O)Nc1ccccc1
",-0.5679,0.480480410321,2.493908988059001
"C[NH+]1CCC(NCc2cccc3c2OCCCO3)CC1
",0.6146,0.8655336303100001,3.5070730313757927
"C=CCOc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC
",4.70744,0.440462773231,3.4344106252682995
"COc1ccccc1COC1CCN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)CC1
",2.081,0.813167127784,3.657030395951149
"C[C@@H](CCCO)NC(=O)N(C)CCc1ccccn1
",1.4265,0.791529505722,2.6902283569692766
"Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccncc1
",4.1728,0.53881268565,3.2322193586167423
"CC(C)CC(C)(C)CNC(=O)Nc1ccc([S@](C)=O)cc1
",3.6178,0.821304097499,2.94956482321966
"CCC1(CC)CC[NH+](C[C@](C)(O)C[NH3+])C1
",-0.9257,0.573355248848,5.826220240723449
"CCC[C@H]1CN(C(=O)Nc2ccccc2O[C@H]2CCOC2)CCO1
",2.8871,0.8921729844410001,3.1092503654699915
"CCc1nc(NC(=O)NCCc2cn3ccccc3n2)nn1C
",1.3894,0.752585559647,2.680098514232576
"C[C@H](Nc1[nH]c2ccc(N)cc2[nH+]1)c1nncn1C
",0.8658,0.616225262286,4.2635827836746465
"CCC[C@@H](NC(=O)[C@H](C)c1ccc2ccccc2c1)C(=O)OC
",3.4012,0.815044129198,2.692871125662597
"C[NH+]1CCN(c2ccc(C[NH2+]Cc3c(F)cccc3Cl)cn2)CC1
",0.4724,0.839379912606,4.060150529742527
"O=C(NCc1ccccc1)NC1(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)CCCC1
",4.6921,0.561419755633,2.3359044399780093
"C[C@@H]1C[C@@H]1C(=O)N[C@@H](C[NH+](C)C1CCN(C)CC1)c1ccccc1
",1.1088,0.830496166185,4.2649627985126815
"CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCC(C)(C)[NH+]2CCC[C@H](C)C2)c1
",0.9322,0.569467872771,4.032631306258308
"Cc1ccc(CN2CCC(N3CCO[C@@H](C)C3)CC2)cc1F
",2.81922,0.848206143521,2.633279175358864
"Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)n1
",2.9375400000000003,0.7993112397,2.3376954996433787
"Cc1nc(-c2c[nH]c(C(=O)NCCc3ccc(O)cc3)c2)cs1
",3.12472,0.6646913279150001,2.2882838289178906
"CCC1CCC(N2CC(=O)N3CCCC[C@@H]3C2=O)CC1
",2.1785,0.778995835372,2.8589719027480416
"O=C(N[C@H]1CCOc2c(Cl)cccc21)N1CCCN(c2nccs2)CC1
",3.542,0.828725284015,2.9799341798162184
"CC(=O)N[C@H](CC(=O)NCC(=O)[O-])c1cccs1
",-0.8185,0.737575069511,3.1784676334889816
"Cc1nn(CCO)c(C)c1C[NH+]1CCCN(C(=O)OCC(C)C)CC1
",0.37544,0.7925000659,4.062898119805031
"CSc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C=C(c1ccc(Cl)cc1)N2
",4.7754,0.6136612776470001,3.3253966651250124
"CN(Cc1cc(Br)ccc1F)C(=O)NCc1ncn(C)n1
",2.0583,0.91642206216,2.660262983827394
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C2=O
",3.4908,0.657712292702,3.7400063969244375
"Cc1ccc(Oc2ccc(NC(=O)N[C@@H](CO)Cc3ccccc3)cc2)cc1
",4.51242,0.543197896394,2.2820080514794565
"Cc1cc(=O)n([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c(C)cccc12
",3.6025400000000003,0.623210062838,2.757760059642001
"C[C@H]([NH3+])[C@H](c1ccc(Br)s1)N(C)CCS(C)(=O)=O
",1.1585,0.842439651094,4.1034029570767485
"CC(C)c1cc(C(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)n(C)n1
",3.0980000000000003,0.920575326431,4.624724989563047
"CCCN(Cc1cccnc1)C(=O)c1cscn1
",2.5905,0.8286030872050001,2.33319856208659
"O=C(Nc1ccnn1Cc1ccco1)N1CCOC[C@@H](O)C1
",0.7494,0.887375714776,3.0135641684907317
"COC(=O)Cc1csc(NC(=O)COc2c(C)cc(Br)cc2C)n1
",3.25544,0.724164963715,2.2634174193746333
"C[C@H](C(N)=O)N1CC[NH+](CC(C)(C)C)CC1
",-0.8932,0.689862543811,4.569260337476481
"Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
",2.12094,0.5111394921329999,2.2266196002069787
"Cc1occc1C(=O)NC1CC[NH+](CN2Cc3ccc(F)cc3C2=O)CC1
",1.11772,0.856258860916,3.5185035842156434
"COCCNC(=O)Cn1cc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cn1
",1.298,0.774629392649,3.142852589514603
"CCOc1ccc([C@H]([NH3+])CC[C@H]2CCCCO2)c(Br)c1
",3.4801,0.840678437252,3.5777792331004434
"Cc1cc(F)c(N)cc1S(=O)(=O)NC[C@@H]1COCCO1
",0.41002,0.803250810022,2.988426418758348
"CNS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1C
",2.72232,0.570203239598,2.2862703256019543
"Cc1cccc(O[C@H](C)CNC(=O)N(C)Cc2ccncc2)c1
",2.99892,0.882508105441,2.5981635539523644
"CC[C@@H](CSC)N(C)C(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1
",0.8532,0.7311342218119999,4.798137013236562
"Cc1cc(=O)oc2cc(OC(=O)c3scnc3C3CC3)ccc12
",3.65452,0.405976036183,2.6404592996010514
"CC1CCN(C(=O)N[C@H](C)C(=O)N2CCc3ccccc32)CC1
",2.4057,0.911179349107,2.58741041785769
"Cc1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
",3.22902,0.484631716501,1.8204129644534528
"CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(I)o1
",3.6903,0.574998487254,2.4440874553104663
"Cc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1
",5.025919999999998,0.654056922252,2.431618307889712
"COCCn1c(C)cc(C(=O)CN2CCN(C3CC3)C(=O)C2)c1C
",1.24064,0.7130718429530001,2.451202734059949
"C[NH2+][C@@H]1[C@H](CN2CC[NH+](CC3CC3)CC2)CCC1(C)C
",-0.4051,0.730057131047,5.550138082146135
"CC1=C(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)[C@H](C)N=N1
",0.1653,0.7749573851360001,4.789389200995151
"CCc1nn(C)c(CC)c1C[NH+]1CCC[C@@](C)(CO)C1
",0.7222,0.848925186768,4.850289001227053
"COc1cc2nc(N3CC[NH+](Cc4ccccc4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC
",2.8668,0.399299906108,3.2279613184618507
"Cn1nc(C(=O)NCCCO[C@H]2CCCc3ccccc32)ccc1=O
",1.9944,0.819977897929,2.7957658455575403
"C[C@@H](NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1)C1CCC1
",2.2601,0.8444337529029999,2.9766735560293665
"CC[NH+](CC(=O)NC)C1CCC([NH3+])CC1
",-1.8097,0.539969141227,5.449131499291756
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)C(C)C
",2.01722,0.8695914692110001,2.6558944132493387
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)N[C@@H](CO)c1ccccc1
",2.14,0.702143638972,3.475465254763222
"O=C(CC1CCC1)N1CCC(OCc2ccccc2)CC1
",3.3844,0.814377681866,1.935723065577189
"O=c1[nH]cc(-c2ccc(Cl)cc2)cc1S(=O)(=O)c1ccccc1
",3.5281,0.7709133250040001,2.137471133920581
"CCCNC(=O)CCNC(=O)CN1CCC([NH3+])CC1
",-1.2748,0.569015740482,2.682391178647883
"Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2S[C@@H]2CCOC2=O)c(C)c1
",5.0357400000000005,0.399211283173,2.9418975437525248
"O=C(c1cc(-c2ccncc2)on1)N1CC=C(c2ccccc2Cl)CC1
",4.3195,0.664374241388,2.434651149382688
"O=C([C@H]1C[C@H]1c1ccccc1C(F)(F)F)N1CC=C(c2ccc(O)cc2)CC1
",4.8304,0.7837096706029999,3.1843384348392565
"Cc1cc2ncc([C@@H](C)NC[C@@H](C)c3ccc(F)c(F)c3)c(C)n2n1
",4.07864,0.730191282409,3.2922853480627303
"COc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1OC
",3.8543,0.691602636548,1.8622434187775896
"CC(C)CS(=O)(=O)N(C)c1ccccc1F
",2.2477,0.8174301752590001,2.27186166216152
"COc1cc(-c2noc(CN3C[C@H](C)c4ccccc43)n2)ccc1OC(F)F
",4.4703,0.5949962898210001,2.909663307889714
"Cc1nc(COC(=O)c2ccc(OCc3nccn3C)cc2)oc1C
",2.9609400000000003,0.63532241213,2.3299723629372053
"COc1cccc(CC(=O)N[C@H]2CCCN(Cc3ccccc3)C2=O)c1
",2.5451,0.86753942455,2.362378714229173
"CCOC[C@@H]1CCCN(C(=O)c2ccc(-n3nc(C)cc3C)c(F)c2)C1
",3.51694,0.801814926347,2.745371548791871
"N#C[C@H](c1ccccc1)N1CCN(Cc2csc(-c3ccoc3)n2)CC1
",3.78558,0.668743041321,2.983541751192209
"COC(=O)CNC(=O)c1ccc(NCc2nc(C)no2)cc1
",0.89292,0.7748828310789999,2.0986216202140517
"CC(C)Oc1ccc(CNC(=O)C[NH+]2CC[C@@H](C)[C@@H](O)C2)cc1
",0.3756,0.725234179583,4.186600241735627
"C[C@@H](Cl)c1nc2cccnc2n1[C@@H]1CCCC1(C)C
",4.4823,0.7248425533239999,3.512980840480334
"O=C(NC1CCN(C(=S)NCc2ccco2)CC1)c1ccc(F)cc1
",2.6876,0.8168629616509999,2.1244473900227963
"CC[NH+](Cc1ccc2c(c1)CC(C)(C)O2)[C@H](C)CS(=O)(=O)CC
",1.6281,0.827646253823,4.373321311766817
"O=Cc1cc(Cl)ccc1OCCC[NH+]1CCOCC1
",0.8365,0.631365324995,3.661362230237805
"O=C(NCC12CC3CC(CC(C3)C1)C2)N[C@@H](CO)c1ccccc1
",3.2356,0.764663716742,3.92719236442958
"C[C@@H]([NH2+]C[C@]1(O)CCOC1)c1ccc2ccccc2n1
",1.0106,0.8861117510619999,4.023189522085507
"COc1ccc(NC(=O)CNC(=O)c2ccc(Br)cc2)cc1
",2.8262,0.852801606897,1.5418253422984198
"COc1ccc(C(=O)C(C)=O)cc1OC
",1.4755,0.560593285545,1.7797527341885306
"COc1cccc(C(=O)N(C)[C@@H](C)c2cccc(Cl)c2)c1OC
",4.1904,0.7907628307879999,2.4133615252118723
"Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)s2)cc1
",3.49052,0.352394760388,2.3134126728677917
"N/C(=N\OC(=O)c1c(F)cccc1F)c1cccc([N+](=O)[O-])c1
",2.3503,0.30592040407,2.3024914213254832
"O=C(Nc1ccc(-n2ccnc2)nc1)c1cccc2cn[nH]c12
",2.3959,0.608250902039,2.407561039942159
"CCOC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
",2.7427,0.645029560022,2.9291603880488037
"CCCCc1noc([C@H]2C=CC(=N)S2)n1
",2.7335700000000003,0.8477493001180001,3.9954834169146887
"O=C(Nc1cc(F)cc(F)c1)N1CCC[C@@H]1c1cccc(F)c1
",4.4729,0.83185170215,2.4986949148991098
"Cc1ccc([C@H](NC(=O)[C@@H](C)Oc2cccc(C=O)c2)C2CC2)cc1
",3.84232,0.756498850219,2.865325720733539
"C/C=C(C)\C=C\C(=O)N1CCNC(=O)[C@H]1c1ccc(C(F)(F)F)cc1
",3.2273,0.660276470337,3.202299103476092
"Cc1cc(Cl)ncc1NC(=O)N1CC[C@H](C)[C@H](O)C1
",2.27802,0.7787841056679999,3.186704112781328
"C[C@@H](CC(=O)N[C@@H](CC(N)=O)C1CCCCC1)c1cccc(F)c1
",3.2598,0.7900019168019999,3.0512096503642008
"O=C1N[C@H](c2ccccn2)Nc2sc3c(c21)CCC3
",2.4859,0.836749310875,3.224172344114206
"NC(=S)c1c(F)cccc1N1CCCCCC1
",2.8403,0.814887497062,2.0602877356867104
"CN(CC(C)(C)C[NH3+])C(=O)c1cccc2cccnc12
",1.5749,0.926448150085,2.8702545366501795
"O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Br)c1
",2.9424,0.452107011988,2.2722495026988523
"CCOC[C@H]1CCN(C(=O)[C@H]2SCCc3ccccc32)C1
",2.902,0.849340690142,3.3626031887577543
"CCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC
",5.8372,0.412211414775,2.9960542781982387
"C[C@@H](NC(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1ccccc1C(F)(F)F
",4.4803,0.672802339778,2.470011914283321
"COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C
",3.36276,0.669059390934,2.5058509412513104
"O=C(COC(=O)c1cccc(OC(F)F)c1)NC(=O)NC1CCCCC1
",2.6033,0.7489232294220001,2.116378909906232
"C[C@H](C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)S(C)(=O)=O
",-2.0509,0.556987681249,2.908413508045472
"CC1(C)CCC[C@H]1[NH2+][C@@H]1COC[C@@H]1O
",-0.1118,0.673308336677,5.162042940548607
"CCOc1ccccc1N1C[C@H](C(=O)N(C2CC2)[C@@H](C)c2ccco2)CC1=O
",3.7834,0.709125842574,3.173508639318319
"C[C@H](C[C@H]1CCC[NH2+]C1)c1ccccc1
",2.1536,0.779427056734,3.995673737226945
"Cc1ccccc1OCC(=O)N/N=C\c1ccc2c(c1)OCO2
",2.2528200000000003,0.680493462426,2.0244426432378995
"CO[C@@H]1[C@H](OC(C)=O)O[C@@H](C)[C@@H](OC)[C@@H]1OC
",0.3393,0.683589199217,3.7932052362179096
"COc1ccc2nc(-c3ccc(F)c(NC(=O)C(C)(C)C)c3)cn2n1
",3.5286,0.772142849471,2.478517456912428
"CCCNC(=O)NC(=O)CSc1nnc(N)s1
",0.4482,0.686966203478,2.3190547978798364
"CS(=O)(=O)c1ccc(O[C@@H](F)C(=O)[O-])cc1
",-0.4856,0.744857502674,3.07956253527868
"C[NH+](C)CCNC(=O)c1ccc(NC(=O)C2CC2)cc1N1CCCCCC1
",1.2898,0.6825157787270001,2.837334261433164
"CC[NH+](CC)C(C)(C)C(=O)C[C@H]1OCCc2ccccc21
",1.9629,0.872858689903,3.9575793173462217
"C[C@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCC(C(=O)N(C)C)CC1
",0.6749,0.8618240620730001,3.8913754015365964
"CC1(C)CCC([NH+]2CCCC[C@H]2c2ncc[nH]2)CC1
",2.4884,0.8424135437929999,4.89657683467482
"CC[NH2+][C@@H](Cc1ccc(Cl)s1)C1([NH+]2CCCC2)CCCC1
",1.8874,0.800521510419,5.1295048250211375
"Nc1nc(Cl)cc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)n1
",-0.1803,0.760792128695,3.5222796267324936
"CS(=O)(=O)c1ccccc1NC(=O)C(=O)NCc1cccc(F)c1
",1.4841,0.8252582803730001,1.952944692101907
"C[C@H](CNC(=O)c1cccc2cc[nH]c12)Oc1cccc(F)c1
",3.5043,0.7402189721529999,2.66387501172536
"C[C@H](O)C[C@H](Cc1cccc(Br)c1)C(=O)[O-]
",1.1286,0.893669400584,3.4052795149780613
"CN(C)/C=N/C(=O)NOCc1ccc([N+](=O)[O-])cc1
",1.3259,0.379185731843,2.736323203879546
"C=C(C)COc1ccc(C[NH2+][C@@H]2CCC[C@H](C)C2)cc1
",3.2836,0.778081407577,3.9207436055700793
"O=C(CCn1nc2ccccn2c1=O)N1CCc2c([nH]c3ccccc23)C1
",1.9523,0.609409973432,2.5181269355478566
"C[C@@H](O)CC[NH+](C)CC(=O)Nc1cccc(F)c1
",0.0498,0.69127225507,3.9102134584295016
"C[C@@H]1CC[C@@H](C)N(C(=O)CCNC(=O)c2ccc(Br)cc2)C1
",3.216,0.874950133333,2.739130340392544
"O=C(C[n+]1ccc2c(c1)CCCC2)Nc1cccc2nsnc12
",2.4963,0.75198310038,2.7540406779512097
"Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)c4ccc([N+](=O)[O-])cc4)s3)CC2=O)c1
",3.83594,0.463595567056,2.8551935119222858
"CCC[NH+](CC(=O)NC)Cc1c(F)cccc1N1CCCC1
",0.9668,0.798753391671,3.797878785426216
"COCc1ccc([C@@H]2C[NH2+][C@@H](C)[C@@H](C)O2)cc1
",1.2447,0.866975767444,4.197071762140811
"O=C(C1=Cc2cc(F)ccc2OC1)N1CCC1
",1.8338,0.745282059722,2.3094983126097866
"Fc1ccccc1-c1cnc(CNCCc2ccccc2Cl)s1
",4.9349,0.612383619753,2.185173756900354
"Cc1ccc(-n2nnn(CN(CCC#N)CCC#N)c2=S)cc1C
",2.50199,0.718385656577,2.9048284411886414
"N#C[C@H]1[C@@H]2CCCC[C@@H]2S[C@H]1NC(=O)CSc1cn[n-]n1
",1.4135799999999998,0.8464669699089999,5.281763500332484
"OCCn1c(C2CC2)nc2ccc(Cl)cc21
",2.5594,0.8877747885200001,2.146893090732947
"COC[C@H]([NH3+])[C@H](O)c1ccccc1
",-0.0231,0.707152954312,3.4908345642360517
"C[C@@H](COc1ccc(F)cc1F)NC(=O)N(C)Cc1ncnn1C
",1.7022,0.876364078063,2.9420148958883967
"CCCc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1
",5.0053,0.65585159358,2.0177882230312387
"CC(C)c1cc(N2CCC[C@@H](c3cn[nH]c3)C2)nc(C(C)C)[nH+]1
",3.2496,0.926948518144,4.188611601289642
"Cc1cc(C)n(-c2cncc(S[C@@H](C)[C@H](C)O)n2)n1
",2.14054,0.871221301159,3.692418905680736
"COc1ccc(S[C@H](C)C(=O)Nc2ccnc3ccnn23)cc1
",2.8572,0.724085465354,2.7436372494875982
"Cc1cccc([C@H](C)CNC(=O)c2c(F)cccc2F)c1
",3.80672,0.883050722655,2.3583915189377347
"COc1ccc(N)c(C(=O)N[C@@H]2CCCC2(C)C)c1
",2.5859,0.82080382325,2.774431008526717
"CC1(C)CSC[C@](Nc2ccccc2Cl)(C(=O)[O-])C1
",2.4037,0.931112878635,3.6821049730237583
"C/C(=N/NC(=O)[C@H]1C=C(C(C)C)N=N1)c1ccccc1Cl
",3.5545,0.6545270971180001,3.57954589559556
"Cc1cccc(CNC(=O)Nc2ccnn2C2CCCCC2)c1
",4.01842,0.863578688301,2.123622436578886
"C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl
",2.5537,0.308883860131,2.7750133679283504
"CCOC(=O)[C@]1(N)CC[C@@H](Oc2cccc(N(C)C)c2)C1
",1.9445,0.8450619741580001,3.290125304685919
"COc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(N2CCOCC2)cc1OC
",3.6912,0.469126454556,2.3206419964674243
"CCOc1ccc(C(=O)N[C@@](C)(CC(C)C)C(N)=O)cn1
",1.5002,0.803879630415,2.879035977065813
"O=C(CSc1ncc[nH]1)N1CCC[C@H]2CCCC[C@@H]21
",2.6830000000000003,0.861858883427,3.215204746762732
"COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(C#N)cc2)oc1C
",2.2858,0.831816204475,2.893525697394585
"CC(C)(C#N)[C@@H](O)c1ccc(C2CC2)cc1
",3.14718,0.829825218344,2.8708493995771738
"N#Cc1ncn(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)n1
",1.71848,0.7002687831990001,2.1244786245599148
"Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1CCCC1=O
",2.24072,0.700273012502,2.2701403904768376
"Cc1ccc(C(=O)c2c(F)cc(Br)cc2F)cc1
",4.2667199999999985,0.7263785092560001,1.9031812030719768
"Cc1cc(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc12
",3.978,0.826053334771,2.4342909979699527
"COc1ccc(F)cc1C(=O)Nc1cc(Br)ccc1Cl
",4.5025,0.83866828441,1.7248327184683596
"Cc1cccnc1C[C@H]([NH3+])[C@@H](C)C(C)C
",1.83512,0.8091758550939999,3.795134856108064
"COc1ccc(C[NH+]2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CC2)cc1
",2.5661,0.839618406575,4.5167369523757825
"CCOC(=O)[C@@H]1CNCCN1C(=O)N1CCCC1
",0.0391,0.72750140582,2.780523021798152
"CCC[NH+](Cc1c(C)nc2sccn12)[C@H](C)C(=O)Nc1ccccc1
",2.52632,0.681591980729,4.0163697232099365
"O=C(Nc1ccc(F)cc1)[C@@H]1N=NC=C1I
",2.875,0.826267001907,3.3511500078061527
"Cc1cccc([C@]2(Cc3c(F)cccc3Cl)NC(N)=NC2=O)c1
",2.67002,0.904727298604,3.2921404400470387
"Cc1ccccc1Cc1noc(CSc2ccncc2)n1
",3.65612,0.654808992572,2.28098456336021
"Fc1ccc(-n2nnnc2CSc2ccccn2)cc1
",2.4887,0.689318789243,2.1896983247265105
"CCC(CC)(c1ccccc1)[C@H]([NH3+])C=C(C)C
",3.3211,0.740811002041,3.5720887163050663
"O=C(c1ccc(-n2cccn2)cc1)N1CCC2(CC1)Nc1ccccc1NC2=O
",2.9113,0.7026743852959999,2.9034356847482763
"CCCN[C@]1(C(=O)OC)CC[C@H](n2cc(Cl)cn2)C1
",2.1729,0.845357147228,3.714215093020248
"COc1ccc(NC(=O)N(C)[C@H](C)c2ccccn2)cc1OCC(F)(F)F
",4.2562,0.7769965528730001,2.774028409056756
"CCOC(=O)C1=C(CN2CC[C@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1cccs1
",3.4087,0.700587343253,3.1772339115726265
"CC(C)C[NH+](Cc1cccc(N)n1)CC(C)C
",1.3607,0.791541196539,3.851354207258616
"CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccoc3C)c2C#N)C1
",5.3146,0.778785272262,3.102861999403695
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
",2.26822,0.909357792383,1.837181897065049
"C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)C[C@@H](C)O1
",2.84928,0.92692371854,3.5513864221023965
"CC(C)CCC(=O)NCC(=O)N[C@H]1c2ccccc2C[C@@H]1O
",1.3133,0.749672808232,2.894670315171864
"COC(=O)c1cccc(CSc2nc3ccsc3c(=O)n2C)c1
",3.0739,0.407735642277,2.2230382345122948
"COC(=O)c1c(NC(=O)c2ccc(SC)cc2)sc2c1CCN(Cc1ccccc1)C2
",5.0672,0.401177741862,2.2131355099982493
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CC(=O)NCC2CCCCC2)C1
",1.177,0.723424319664,4.293963955760296
"CS[C@H](C)c1cccc(NC(=O)c2scnc2C2CC2)c1
",4.6968,0.83030386279,3.1207915414167164
"C[NH+](C)C[C@@H]1C[C@@H](O)CN1c1nc(Cl)ncc1Cl
",-0.1325,0.785985715652,4.638193364237979
"CCCCC[NH2+]Cc1ccc(Br)cc1
",2.7027,0.7510994557840001,3.1873536626152164
"CC1(NC(=O)c2cccc(OCC(N)=O)c2)Cc2ccccc2C1
",1.838,0.8862115006929999,2.3279330302343624
"[NH3+]C1(CC(=O)Nc2ccc(SC(F)F)cc2)CCC1
",2.4945,0.816626204099,2.9535240914535112
"C[NH2+][C@H]1CCC[C@H]([NH+](C)CCCOC)C1
",-0.958,0.577990494905,5.864075524378897
"Nc1cccc(-c2noc(-c3ccccc3)n2)c1
",2.9858,0.6886974075869999,1.783991623379432
"Nc1nc2ncc3c(n2n1)C[C@H](c1ccco1)CC3=O
",1.2122,0.721091415298,3.3418061342153056
"Cc1ccc(C)c(-c2nonc2NC(=O)c2ccc(F)cc2)c1
",3.74484,0.776559075064,2.080597524453124
"CCCn1nccc1NC(=O)c1ccncc1Cl
",2.5938,0.92090972993,2.270378321919516
"Cc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1
",4.95244,0.472040888334,2.4507583455122117
"C[C@@](O)(CNC(=O)[C@@H]1CC[NH+](C2CCCCC2)C1)c1ccc(F)cc1
",1.3869,0.7603932464640001,4.380696164580908
"CC(=O)c1ccccc1-c1ccc(C(=O)NC[C@H]2CC[NH+](CC(C)C)C2)cn1
",2.2418,0.72613076986,3.9429026023173472
"Cc1cc([C@H]2CCCN(C(=O)c3cc(Br)c[nH]3)C2)n[nH]1
",2.82852,0.878998408337,3.1769548986994613
"O=C(NC1CCCC1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
",2.9055,0.928039114862,2.658055887707171
"CC(=O)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1
",4.1139,0.8126968420730001,1.5188039854908406
"C[C@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCC[C@H]1c1ccccn1
",3.7013,0.8310418960529999,2.9776964719001797
"Cc1cc(C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)no1
",0.91702,0.880823966838,2.474680229822317
"C[NH+]1CCCN(CCOc2ccc(CC[NH3+])cc2)CC1
",-0.9298,0.7412964727050001,4.115421784082678
"CCN(C[C@H]1CCOC1)C(=O)c1cc(-c2ccc(Cl)s2)on1
",3.5551,0.814785536625,3.0946769775566647
"CC[C@@H](C)Sc1nc(Cl)ncc1C
",3.32902,0.432525375489,3.2662698538952166
"CC(C)NC(=O)C[NH+]1CCC[C@H](n2c(=O)oc3ccc(Cl)cc32)C1
",0.9923,0.8742108456540001,4.314206206047324
"C[C@@H](NC(=O)COc1ccccc1F)c1ccccc1
",3.0819,0.897734274016,2.0023540889828624
"Cc1ccc(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cn1
",0.8571200000000001,0.885522678779,3.176170350691299
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc([N+](=O)[O-])c1)N(c1nccs1)C3=O
",4.86932,0.309302240333,3.065823750649076
"Oc1cccc(C[NH+]2CC[C@H]([N+]3=CCCC3)C2)c1
",0.4265,0.75948518012,5.193571125560212
"O=C(N[C@H]1CCC[C@H]1c1ccc(F)cc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",3.1932,0.857755409092,4.152395145472418
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)CN(C)C1=S
",1.46652,0.464522033421,2.549601964453453
"[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCC[NH+](CCCc2ccccc2)CC1
",0.393,0.80431511219,5.617517735396173
"CC(=O)c1cccc(OC(=O)C[C@H]2c3ccccc3CCN2C(C)=O)c1
",3.3306,0.4727278042800001,2.662414119919374
"Cc1ccc(CNC(=O)N2CCC[C@@H](C)CC2)c(OC[C@H]2CCOC2)c1
",3.74192,0.845013558464,2.995831842152425
"O=C(CCc1ccccc1)Nc1cccc(Cl)c1
",3.9113,0.8567875264899999,1.3776914614948732
"COc1cc(F)c(NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1F
",3.5614,0.837810284094,2.032843454877593
"O=C(NNC(=O)c1ccc(Cl)s1)c1ccncc1
",1.8713,0.8310034011040001,2.053705018752096
"O=c1ccc(-c2ccco2)nn1CN1CCSCC1
",1.5096,0.8590714250049999,2.578489602865176
"Cc1ccc(C(=O)O[C@@H](c2ccccc2)c2ccncc2)cc1[N+](=O)[O-]
",4.2446199999999985,0.375300920855,2.5267169678674257
"COc1ccc(O)c(C[NH2+][C@@H]2CCc3c(F)cc(Br)cc32)c1
",3.0533,0.8627126262070001,3.741734864830681
"CC(C)(C)C[C@@](C)(O)C(C)(C)C
",3.2197,0.6337003487030001,3.133501775184339
"Cc1cc[nH+]c2c1NCCC(C)(C)N2
",1.81522,0.662251964678,4.416237982141841
"Cc1cc(S(=O)(=O)NCC2CC[NH+](C(C)C)CC2)ccc1F
",1.11572,0.861430308785,3.4181864341098334
"CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cnc(-c3ccccc3)nc2)ccc1Cl
",4.0798,0.570352739816,2.1823729338370903
"O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)c1cc(-c2ccccc2)on1
",3.7664,0.580034798037,2.845767554585932
"COC(=O)[C@H]1C[NH+](CC=C(C)C)C[C@@H]1C
",0.2764,0.5505471375,5.1239969529503275
"C[C@@H](NC(=O)NC[C@H]1CCC[C@H](O)C1)c1nc(-c2ccccc2)cs1
",3.7214,0.739971610052,3.2125766087845915
"O=[N+]([O-])c1ccccc1/C=N\n1c(-c2cccc(Cl)c2)n[nH]c1=S
",4.05149,0.31711653720800004,2.4282219442615123
"CC(=O)Nc1ccc(/C(C#N)=C/c2ccc(N(C)CCC#N)cc2)cc1
",4.05906,0.609678928928,2.3512381301380554
"CC(=O)C[C@@H]1CCC[NH+]1C/C=C/c1ccccc1
",1.7262,0.8431142906039999,4.365848701757601
"C[NH2+][C@H](CCc1ccccc1)[C@@H]1CCCc2cccnc21
",2.6961,0.892984115342,3.643948980565101
"CN(Cc1ncnn1C)C(=O)CCCSc1ccccc1
",2.346,0.582441411288,2.3352874665860157
"CN(C)c1ccc(CNc2ccccc2)cc1
",3.3647,0.843238242958,1.5115391093130857
"CCCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C#N)C1
",2.33868,0.8542610691150001,2.6232516039564513
"CCC[C@@H]1C[C@H]1NC(=O)CCCc1ccccn1
",2.7091,0.799723802348,2.9669691159587863
"CCOC(=O)/C(C#N)=C/NNC(=O)c1cc(Cl)ccc1Cl
",2.19838,0.375255192683,2.3865812722540323
"C[NH+]1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
",1.9494,0.873301784727,2.891358601906097
"C[C@H](CCCCl)[NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.6289,0.713783525117,4.280516127189312
"CCc1nc2c(s1)[C@@H](N[C@H]1CC(=O)N(CC(F)(F)F)C1)CCC2
",2.8357,0.904602296187,3.7808651160472118
"O=C([C@@H]1Cc2ccccc2C[NH+]1Cc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC1
",2.2464,0.63883118638,3.657584511488946
"CN(C)c1ccc(/C=C(/C#N)C(N)=O)cc1
",1.14488,0.614632024874,2.1957144860817848
"CCc1nc2c(s1)[C@H]([NH+](C)Cc1ccc(O)cc1O)CCC2
",2.209,0.8119541901389999,4.3986378984611285
"CC[C@](C)(NC(=O)NC[C@H]1COCCO1)C(=O)[O-]
",-1.3804,0.6699825798569999,3.802925546341589
"COc1ccc(NC(=O)NCc2cccc(OCC(F)F)n2)cc1C
",3.3642199999999995,0.787019062176,2.306473433978841
"NC(=O)c1ccc(Oc2cc(Cl)c(Cl)cc2N)cc1
",3.4668,0.832968330476,1.9020950973706725
"CC(C)c1cc(N(C)CCN2CCOCC2)nc(C(C)C)[nH+]1
",1.9109,0.809885974948,3.519989939784488
"CC[C@@H]1CCC[NH+](C(C)(C)CNC(=O)N(C)C2CCS(=O)CC2)C1
",1.0224,0.781738034068,4.891484611224237
"CCCn1c(C[NH+]2CCC(NC(=O)c3ccoc3C)CC2)nc2ccccc21
",2.32502,0.6897137707100001,3.3515083993635173
"COc1ccc(CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)cc1OC(F)F
",2.5968,0.7854366632590001,2.8549234751530315
"CN(C[C@@H]1C=c2cc(F)ccc2=[NH+]1)C(=O)CCC1=NN[C@@H](C2CCCCC2)O1
",-0.2331,0.732330325807,4.736327572565101
"Cc1occc1-c1nnc(S[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1C
",5.2633199999999984,0.350467506658,3.3254363165376932
"C=CCSc1nc2ncc3c(n2n1)C[C@@H](c1ccc(F)cc1)CC3=O
",3.4542,0.5191185065439999,3.2442273840190783
"CC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]2C)cc1
",2.6502,0.817369967933,2.9302347577429764
"CC[C@@H](NC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1)C(=O)N1CCOCC1
",0.1266,0.7591070518970001,4.195311124655759
"CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(Cl)c(Cl)c1
",5.2369,0.681230968328,2.896794571218919
"CCc1nc(CN2C[C@@H](C)O[C@H](c3ccccc3)C2)cs1
",3.6675,0.8382892936130001,3.0136642228056747
"CON(C)C(=O)c1ccccc1OCc1c(C)noc1C
",2.5038400000000003,0.790615221539,2.244372267647023
"CCCC[C@H]([NH3+])C(=O)Nc1snc(C)c1C(=O)[O-]
",-0.44578,0.757952911377,4.167341573834351
"CCOc1ccccc1NC(=O)NCC1CC[NH+](C)CC1
",1.1315,0.7717052398890001,3.113803620432169
"Cc1cccc(CN(C)C(=O)[C@H]2CC[C@@H](C[NH3+])O2)n1
",0.13792,0.862528942976,3.887788387650145
"C=CCN(CC(=O)N1C[C@@H](C)C[C@@H](C)C1)S(=O)(=O)C(C)(C)C
",2.1072,0.7283959880320001,3.4740321390253186
"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)c1ccc(OC)nc1
",3.0526,0.7894037337469999,3.2464831281206568
"Cc1cnccc1CC[NH2+]C1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1
",1.12192,0.849287302158,5.197948536684411
"C[C@H](NC(=O)c1coc(COc2cccc3cccnc23)n1)c1ccccc1O
",3.9984,0.499071690277,2.7967487616713513
"COc1ccc([C@@H]2[NH2+]CCc3c2[nH]c2ccc(Cl)cc32)cc1
",3.0388,0.741589223562,3.4942312357984235
"C[C@@](NC(=O)/C=C/c1ccc(Cl)s1)(C(=O)[O-])C(F)(F)F
",1.6018,0.8620321575,3.7577164994468912
"NC(=O)c1ccc(NCc2ccc([N+](=O)[O-])c(F)c2)cc1
",2.4449,0.651817238783,1.9313680236151944
"CC[NH+](C)CCNC/C=C/c1ccc(C#N)cc1
",0.69568,0.7052412783859999,3.936655148494984
"CC(C)C(=O)N1CCC[C@H]1COc1ccc(C(=O)N2CCCC2)cc1
",2.9484,0.817436739891,2.49251118683598
"COc1ccc(C(=O)n2c([O-])c3cc(Cl)cc(Cl)c3nc2=S)cc1
",3.84329,0.612345793372,2.784729307486522
"Cc1ccc2c(c1)cc(CN(C[C@H]1CCCO1)C(=O)N(C)C)c1nnnn12
",2.24852,0.707581605335,3.209155506283855
"Cc1ccc(-c2cc(C(=O)[n+]3ccccc3NC(C)C)on2)cc1
",3.44632,0.7317739579699999,2.773901356026217
"CC(=O)Nc1cc(NC(=O)c2ccc[nH]2)ccc1F
",2.3645,0.7937128019959999,2.038874197515808
"CS[C@H]1CC[C@@H](NC(=O)N[C@H](C)CO)C1
",0.9505,0.6859985089339999,3.5951189979784686
"C[C@H](Cc1ccccc1)c1ccccc1
",4.0328,0.669801298796,1.7861732526603389
"O=C(CSc1nnc2n(Cc3ccccc3F)c3ccccc3n12)Nc1nccs1
",4.0587,0.389928243813,2.4430458858850432
"CCC[C@@H]1CN(C(=O)c2ccc(CC)o2)CCO1
",2.4831,0.8245644129240001,2.7799501711194186
"CCC[C@@H]1CN(Cc2nccs2)[C@H](CC(C)C)C[NH2+]1
",2.1055,0.87004799919,4.496909142367127
"O=[N+]([O-])c1cc2c(Cl)nccn2c1
",1.8959,0.5213978320579999,2.7845243653934406
"CNS(=O)(=O)c1cccc(C(=O)OCC(C)C)c1
",1.4075,0.830333049802,1.9023635029149928
"C[C@H](NC(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1ccc(C#N)cc1
",0.52498,0.855254996148,3.805062047120265
"Cc1cccc(OCCN2C(=O)[C@@H](C)CNc3ccccc32)c1
",3.46862,0.919578689574,2.6783631236134724
"CO[C@H](C)c1nc(CN(C)C(=O)N[C@H]2CCCc3ccccc32)cs1
",4.0695,0.843154783016,3.3115127351275953
"CCOC(=O)c1c(N)sc(C(N)=O)c1C
",0.91432,0.762871392891,2.2833177341885325
"N#CCS[C@H]1N=NC(=O)[C@H]2C=C(c3ccc(F)cc3)NN12
",1.88818,0.92765056702,4.269306126967086
"CCn1nc(C(=O)NCCOc2ccccc2)cc1-c1ccc(Cl)s1
",4.0937,0.608859584602,2.2660166207920263
"C[C@H]1C[C@@H]1c1nc(-c2ccccc2)c(CC(=O)[O-])s1
",2.2259,0.8594875202760001,3.458251958042018
"COc1ccc([C@@H](CNC(=O)Nc2c(C)cccc2C)N2CCOCC2)cc1
",3.50704,0.783193822635,2.5207802309666363
"O=C(OCc1cc(-c2cccs2)on1)C1=CC=CN2CCS(=O)(=O)N=C12
",1.9439,0.7382330920360001,3.1722522586944297
"CCc1c(C(=O)N(CC)Cc2ccccn2)cnn1-c1ccc(C)cc1
",3.80042,0.660026573984,2.2537359343701056
"C[C@@H](N[C@@H]1CC[NH+](Cc2ccc(C(F)(F)F)cc2)C1)c1cccnc1
",2.6084,0.8656095309340001,4.22126257844873
"CCn1cc([C@H]2C/C(=C3\C(=O)N=C([O-])N(C)C3=O)NN2C(C)=O)c2ccccc21
",0.4281,0.599132963975,3.7787514539790465
"C[C@H](NC(=O)c1cc(C#N)cn1C)c1ccccc1C(F)(F)F
",3.4065800000000004,0.922760904686,2.9162669133721
"Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCCC[C@@H]2CCO)c1C
",1.17136,0.715139731031,4.498787741735628
"COCc1cc(=O)[nH]c2cc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)ccc12
",2.97452,0.6760296613169999,2.7175085063724804
"Cc1cnc2c(c1)nc(CCl)n2[C@@H](C)C1CCCCC1
",4.61982,0.7384347025519999,3.1099613764322527
"CC(C)(C)NC(=O)CN[C@H]1C[NH+](Cc2ccccc2)C(C)(C)C1
",1.1267,0.7717889137639999,4.077905466321938
"Cc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1
",1.20612,0.653282696087,4.084905353217286
"C[C@@H](Cc1cccs1)N(C)C(=O)N[C@@H](C)C(C)(C)C
",3.7551,0.869668374336,3.338255911597896
"CC(=O)c1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1C
",3.63272,0.8293952034379999,2.1740282249747254
"O=C(c1c[nH]cc1-c1ccc(F)cc1)N1CCc2ccc([N+](=O)[O-])cc2C1
",3.9275,0.545218577422,2.4472895982016585
"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCCSCC1
",2.7966,0.895065766595,2.8108858889762067
"Cc1cccc(C[NH+]2CC[C@@](C)(C(=O)[O-])C2)n1
",-1.06518,0.7622670446690001,4.959027271681528
"Cc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)N1CCc2ccccc21
",3.56416,0.448788526238,2.664791913884473
"Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C[NH+](C)C)cc1
",1.0601200000000002,0.641522193658,2.7560786609258066
"C[C@H](C(=O)Nc1nn(C)cc1C(N)=O)c1c(F)cccc1F
",1.5394,0.905767404331,3.0004704959027237
"NC(=O)[C@@H]1CN(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCCC2)CCO1
",2.4129,0.815672011057,3.1210668285997736
"CC(C)CN1C[C@H](C(=O)NC2(C(N)=O)CCCC2)CC1=O
",0.4052,0.785499354443,3.040705395804969
"[NH3+][C@@]1(CO)CCC[C@H]1CCn1cc(C(F)(F)F)cn1
",1.0651,0.876425265572,4.269316242958842
"CC(C)C[C@@H](NC(=O)Cn1cc(Br)cn1)c1ccccc1
",3.5492,0.845549818504,2.5806671607126748
"CCCCOC(=O)[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1
",-0.4404,0.488854628841,3.143840945890865
"O=C(Nc1ccccc1-c1nc(Cc2ccccc2)no1)c1cccnc1Cl
",4.6281,0.480124892986,2.1244255559196983
"CC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2
",1.1216,0.784377963843,3.5719510883236936
"Cc1nc(-c2ccco2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)n1
",2.50222,0.795013754052,5.301480985836268
"C[C@@H]([NH2+]C(C)(C)CO)C1(C)CC1
",0.5093,0.649491521997,4.661075401557965
"C[C@H](NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1)c1ccc(-n2ccnc2)cc1
",1.3959,0.8811596824269999,4.208848392759712
"COc1ccc(/C(C)=N\NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
",4.1015,0.475045985286,1.7747244210578332
"NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1
",0.4667,0.589775590858,2.5196087433901955
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)N[C@@H](C)C(C)C)C2)c1
",2.4508,0.8377123018160001,3.2202538419934665
"O=C1N[C@]2(COC3(CCN(C(=O)C[NH+]4CCCCCC4)CC3)C2)Nc2ccc(Cl)cc21
",1.432,0.647417016467,5.089543896441289
"CCc1nc(Cl)c(C)c(NCc2cccc(S(N)(=O)=O)c2)n1
",2.26032,0.8151612377949999,2.3539987418021404
"Cc1ccc(F)cc1C(=O)NCc1cccc(COC(C)C)c1
",3.98912,0.844453855579,1.8977392922046012
"C[C@H](NC(=O)Nc1ccc(OCc2cccnc2)cc1)c1ccc(F)c(F)c1
",4.8215,0.613292654768,2.4245338848127904
"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C=C12
",4.2585,0.5571765859669999,5.148822502790697
"CCC1=CC(=O)[C@H](C)[C@H](CC)[C@@H]1C
",3.2039,0.627879046371,4.061785258363382
"COc1ccc([C@H](O)[C@H](C)NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1
",3.8398,0.825551613742,3.3993915373578965
"O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccn2)c2ccncc2)cc1
",2.7803,0.484877129429,2.2403912358254057
"COc1ccc(N(C)S(=O)(=O)c2cc(C)ccc2F)cn1
",2.36282,0.870342829296,2.2441529321730584
"Cc1ccccc1/C=C/c1nc(S[C@H](C)C(=O)Nc2ccccc2F)n[nH]1
",4.541919999999998,0.587151715802,2.812385875914224
"COc1ccc(O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1
",2.2001,0.857393831083,2.0663728919701168
"COC(=O)c1sc(NC(=O)c2c(C)oc3ccc(OC)cc23)nc1C
",3.55364,0.698512406241,2.268894714437512
"CC[NH+](CC)C[C@H](C)NC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.7066,0.516350485202,5.3546116808198985
"C[C@@H]([NH3+])[C@H](c1ccc(F)cc1)N(C)[C@H](C)Cc1cccs1
",3.1217,0.861750241039,3.75905745457858
"Cc1cnc2nc([C@H]3CC[C@H]4CCCC[C@@H]4[NH2+]3)[nH]c2c1
",2.22342,0.837486135563,4.5368828238012116
"Cc1ccc(NC(=O)COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
",0.64222,0.7280627864489999,2.9077899055228507
"C[C@H]1CN(CN2C(=O)C(=C(C#N)C#N)c3ccccc32)C[C@@H](C)O1
",1.90066,0.617240445915,3.4595781922700564
"O=C1c2ccccc2C(=O)N1CSc1nnc2[nH]c3ccccc3n12
",2.5564,0.452975939983,2.5668156197382856
"CC[C@@](C)(C[NH3+])[C@H](O)c1c[nH+]cn1C1CC1
",0.3287,0.7617605109479999,5.560594362920816
"COc1cc(Cl)c(NC(=O)c2cnc(C3CC3)s2)cc1OC
",3.9434,0.866061221649,2.2492943534036542
"C[NH+](C)Cc1nc(=O)c(-c2ccccc2)c([O-])[nH]1
",-0.845,0.7748520168549999,3.7247825029149912
"Cc1cc(=O)oc2cc(OCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)ccc12
",1.24682,0.694461247565,2.24116526708524
"CC[C@H](C)CN(CC)C(=O)CC[C@H]1CCCC[NH2+]1
",1.7771,0.744881064341,4.3655731632960615
"COC(=O)c1nn(-c2cccc(C)c2C)c(Br)c1C(=O)OC
",2.82484,0.7753737077349999,2.437941870876456
"C[C@@H](Oc1ccccc1)C(=O)N1CCc2ccccc2C1
",3.0388,0.855462618451,2.2243252537727134
"CCC[C@H]1NC(=O)N(Cc2c(F)cccc2Br)C1=O
",2.8087,0.8582619662350001,2.871585742254528
"CC1CCN(C(=O)c2ccc(NC[C@H](C)Oc3ccccc3)nc2)CC1
",3.8331,0.8306035803630001,2.5736507142291725
"COc1ccc(-c2ncc(C(=O)[C@@H](C#N)c3ccc(F)cn3)s2)cc1
",3.84288,0.6309571960270001,3.0451716418739005
"CC(C)CCNC(=O)[C@H](C)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",1.1657,0.756547312207,2.860887354751694
"Cc1cnc(NC(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2=O)s1
",2.65672,0.8885298182790001,3.0038534409254503
"COc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1S(=O)(=O)N1CCCCC1
",2.2898,0.660184769529,3.932228725262639
"COC(=O)c1ccccc1N(C)C(=O)CN1CCO[C@@H](C)C1
",1.1567,0.791144971293,2.6675532881313355
"CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1C
",4.21732,0.470895317309,2.6090385576250683
"Cn1cc(NC(=O)c2cccc3c2oc(=O)n3C)c(-c2ccccc2)n1
",2.7843,0.61342251953,2.4371057888399594
"O=C1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])C2
",-0.6485,0.524260319062,5.267040523132404
"Cc1cnc([C@@H](NC(=O)C2=NN(C)C(=O)CC2)C2CC2)s1
",1.62702,0.926259201101,3.428092845197682
"Cc1ccc([C@@H](C)NC(=O)NCCOCC2CC2)cc1F
",2.92092,0.753103302115,2.5597456303435706
"CN(Cc1ccco1)Cc1nc2cc(N)ccc2o1
",2.635,0.725122014445,2.383654258209832
"COCCOc1ccc(S(=O)(=O)N2C[C@@H](C)c3ccccc32)cc1C
",3.33262,0.727280349847,2.6881011202828127
"C[C@@H](OC[C@@H]1CCCCO1)c1ccc(C(=O)[O-])o1
",1.2898,0.7993103769550001,3.771805941576607
"N#Cc1ccc(OCC[NH+]2CCC[C@H]2C(=O)NCc2ccco2)cc1
",0.8937799999999999,0.7965614636630001,4.042448632068777
"C[C@H](Sc1cc(C#N)ccn1)C(=O)Nc1ccc(Cl)cc1Cl
",4.37938,0.7944829420739999,2.669682418017844
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)NC1COC1
",-0.4156,0.620093077972,3.073946036828304
"CCc1ccc([C@@H](NC(=O)NCCN2CCOCC2)C(C)C)cc1
",2.5775,0.804360846283,2.5370738839591507
"CCOc1cccc(/C=N/NC(=O)C[C@H](C)O)c1O
",1.0119,0.536559262426,2.7834682866332248
"c1cc(C2CC[NH+](Cc3cnc(C4CC4)s3)CC2)n[nH]1
",1.7061,0.906946158879,4.482900671532246
"CC[C@H](Sc1nncn1C(C)(C)C)C(=O)NCc1ccccc1
",3.2202,0.812528961408,2.9553522188931938
"O=C([O-])CC[NH+]1CCC[C@@H]1c1csc(Nc2ccccn2)n1
",0.1415,0.812327512837,4.7569645656447515
"Cc1nccn1-c1ccc(NC(=O)C(=O)NCc2cccc(F)c2)cn1
",1.96972,0.705856315339,2.2473610902952608
"CC[C@H]1CO[C@@H](C)CN1c1cccc(F)c1C(=O)[O-]
",1.1929,0.834566459667,3.6426020417754104
"COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1cc([N+](=O)[O-])cn1
",4.92772,0.303818051278,2.9956506721702247
"N[C@H]1CC(=O)N(Cc2ccccc2)C1=O
",0.2728,0.720007589071,2.458377947965033
"CC(C)CCNC(=O)[C@@H]1CCN(c2ccccc2)C1=O
",2.2018,0.839251516763,2.482126833343763
"COc1ccc([C@@H]2CN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]2[NH+](C)C)cc1
",1.14322,0.880126869997,3.895677337277018
"Nc1c(Nc2cc(Cl)cc(Cl)c2)ncnc1NC1CCCCC1
",4.8538,0.701138465153,2.3076390736731347
"COc1ccccc1-c1ccc(C[NH+](C)CCN2CCCC2=O)cc1
",1.9993,0.8414356245990001,3.321406230172924
"CN(c1ccccc1)C1CC[NH+]([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",2.1795,0.900563802782,3.9088847205516184
"Cc1ccccc1NC(=O)C[C@@H](C)[NH2+]CCN1CCCS1(=O)=O
",0.31102,0.76666102941,3.6862647188931934
"CCc1ccc(S(=O)(=O)NCc2cc(-c3ccncc3)n(C3CCCC3)n2)s1
",4.1626,0.602928146066,2.6747237839789038
"Cc1cccc(CN(C(=O)Cn2c(=O)oc3ccccc32)C2CC2)c1
",3.09412,0.7103517274510001,2.1679021570867203
"Cc1ccc(NC(=O)N(C)[C@H](CCO)c2ccccc2)s1
",3.64392,0.86244896623,2.917133392785688
"Cc1noc(C)c1N(C)C(=O)c1ccoc1
",2.1610400000000003,0.780273207918,2.709491831991688
"Cc1nc(C)n(-c2ccccc2NC(=O)N2CC[C@H](C)[C@H]2C)n1
",3.1463400000000004,0.913475767075,3.1945756929702904
"Cc1ccc(C)c(Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)c1
",3.2957400000000003,0.548802406789,2.2771359343701056
"Cc1ccccc1[C@H]1CC(=O)N=C(SCC(=O)Nc2ccc(Br)cc2)[C@H]1C#N
",4.6816,0.692326393291,3.2388326899512307
"CC(C)N1CCO[C@H](C(=O)Cc2ccc(Cl)s2)C1
",2.6223,0.8498791363060001,3.138541881526658
"C/C=C/C=C/C(=O)N1CCC[C@@H]1c1nc2ccccc2n1CC
",3.852,0.615169067069,3.0159952914456394
"CCCN/C([O-])=C/C1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1
",2.23,0.7799992670929999,2.867749239983411
"O=[N+]([O-])c1cc(/C=N/c2nc3ccccc3s2)ccc1Br
",4.7176,0.36765487228,2.4379590050475533
"COc1ccc(C)c2sc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12
",3.26332,0.636462646061,2.1980982944192355
"Cn1cc(C(=O)NC2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)cn1
",1.7042,0.870264877834,3.442929184080516
"CC[C@H](C)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
",2.2836,0.89431378046,2.666635136651609
"COc1cc(-c2nc3ncccc3[nH]2)ccc1[N+](=O)[O-]
",2.5417,0.581576228088,2.250804864217349
"O=C(/C=C/c1ccco1)N1CCC[C@H](c2nnc3ccccn23)C1
",2.7417,0.6920085161409999,2.9766301327642
"COc1cc(C(=O)N2CCN(CC(=O)Nc3cc(C)no3)CC2)ccc1C
",1.6965400000000002,0.8663197989329999,2.174715637951381
"CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCc1ccccc1
",4.98542,0.6284462737100001,2.1017272925146706
"COc1ccccc1[C@@H](C)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",5.1786,0.7033939223989999,2.856913981853607
"Cc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc(C(C)C)n1
",3.46852,0.5040011604300001,2.3423782585354718
"O=C(C[S@](=O)Cc1ccc(F)cc1)NC1CCCCCCC1
",3.3035,0.886897076442,2.623481373161061
"Cc1nc(-c2cnccn2)nc([O-])c1Cl
",0.96902,0.7277242808679999,3.113246305617104
"O=C1C[C@@H]([NH2+]Cc2ccsc2)CN1C1Cc2ccccc2C1
",1.5798,0.9222953767799998,3.8306676115380673
"O=C([O-])c1cn(C2C[NH+](CCC[C@@H]3CCCO3)C2)nn1
",-1.9596,0.694581065967,4.626030202343187
"C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
",3.173,0.675841025636,2.942158263139957
"CCCc1nc(C(=O)N(C)CC2CCOCC2)n[nH]1
",1.2558,0.880737555542,2.7491976614732336
"CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])[NH+]2CCC(C(N)=O)CC2)cc1
",0.44112,0.61989401275,4.319461238219196
"Cc1c(Cl)cccc1NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
",5.24926,0.42103819159,2.489168245476149
"CNC(=O)N[C@H](C)c1cc(OC)c(OC)cc1C
",2.00222,0.8657172551540001,2.437270419988197
"CC[NH+](CC)CC(=O)N[C@H](c1cc(F)ccc1F)C1CC1
",1.4568,0.7925829229029999,3.900393654914281
"O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)C1CCCCC1
",2.8360000000000003,0.8329550162970001,2.2005419381693816
"Cc1ccc(NC(=O)CSc2ccc(Cl)nn2)cc1Cl
",3.82262,0.840205712285,2.0852668942925376
"Cc1cccc(NC(=O)CN2CCN(c3cccc(F)c3C#N)CC2)c1C
",3.07492,0.892601111738,2.0790040994898416
"CC(C)[NH2+][C@](C)(C[NH+]1CCC(C)(C)C1)C(=O)[O-]
",-2.2184,0.609637616248,6.09836279466918
"COc1ccc(CNC(=O)c2cccc(-c3cc(N4CCCC4)ncn3)c2)c(OC)c1
",3.691,0.613307781628,2.1906590882177817
"COc1ccc(-n2cnc3cc(C(=O)NC[C@H](O)c4ccccc4)ccc3c2=O)cc1Cl
",3.5111,0.458856894479,2.6556776620050666
"CS(=O)(=O)[C@H]1CCC[C@@]12CC[NH2+]C[C@@H]2Cc1ccccc1
",1.3959,0.92705260888,4.894735140882552
"CSc1cccc(CN(C)c2nccc(-c3c(C)nn(C)c3C)n2)c1
",3.85224,0.631410273004,2.584191675737081
"COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)nc(C)[nH]c2=O)cc1
",2.69164,0.8908406805060001,2.8209355108572023
"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)CC(C)(C)C
",3.31572,0.8326305958849999,2.170693619127679
"CC(C)CN1CCO[C@@H](CNC(=O)c2ccc3[nH]nnc3c2)C1
",1.0445,0.8727002579909999,3.0881757110260613
"CCC(=[NH2+])N(C)Cc1cccc(C)n1
",0.38942,0.5679390629159999,3.125707306339912
"CC(C)[C@H](NCCc1nnc2n1CCCCC2)c1cccnc1
",2.9289,0.882785859852,2.9496717761549616
"CC[C@@H](C)n1ncc(C(=O)NNc2cccc(C(F)(F)F)n2)c1C1CC1
",3.9022,0.734776569647,3.2883542288553915
"C[C@H](C1CC1)N(C(=O)c1cnc(Oc2ccccc2)cn1)C1CC1
",3.672,0.79167304725,2.87480804685508
"Cc1ccc(CNC(=O)N2CCCN(CC(F)F)CC2)cc1F
",2.61652,0.918858556665,2.2020647729738343
"CCOC(=O)[C@]1(NC)CC[C@H](Oc2ccccc2F)C1
",2.2783,0.84280447771,3.2149323129153657
"CCc1nn(C)cc1CNC(=O)NC1CCN(S(=O)(=O)C2CC2)CC1
",0.7383,0.7860040254009999,2.7212445472134306
"CN(Cc1cc[nH]c1)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.694,0.864387712754,4.364505059969568
"CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
",2.9918,0.599997176967,2.782124465236082
"Cc1ccc(N2CCC[C@H](O)C2)[nH+]c1
",0.77022,0.726952945063,4.126282118149958
"O=C([O-])COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21
",2.1161,0.528120855132,3.7058638278559415
"CCN1C[C@@H](C(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)CC1=O
",2.2357,0.822370613781,2.920939786667605
"CC(C)[C@@H](Sc1nnc(Cc2cccs2)o1)C(=O)N1CCC[C@H](C)C1
",4.0971,0.6809162703370001,3.4319508716389704
"Cc1ccc(C)c(C(=O)Nc2cnn(CC3CC3)c2)c1
",3.16224,0.913385551047,2.0601929931936347
"C=CCc1ccc(O[C@@H](C)c2nc3c(C)cccc3[nH]2)c(OC)c1
",4.7484199999999985,0.636845910687,2.8288978658596022
"COc1ccc(C(=O)N2CCCC[C@@H]2[C@H](C#N)c2ccccc2)cn1
",3.3922800000000004,0.8418770344869999,3.165647973480791
"CON(C)S(=O)(=O)c1ccc(NC(=O)NCC(C)(C)[NH+]2CCC[C@H](C)C2)cc1
",1.0834,0.591343631446,4.1018584317643825
"CNC(=O)c1cccc(NC(=O)c2cc3c(s2)CCCC3)c1
",3.2388,0.8990277538320001,2.0118024780658783
"C[C@@]1(C2CC[NH+](CC(=O)N3CCCCC3)CC2)CCCCN(CCc2ccccc2)C1=O
",2.5553,0.737510817325,3.809252406367405
"COc1ccc(C2(C(=O)NC[C@H](O)c3ccc4c(c3)CCO4)CCOCC2)cc1
",2.5281,0.7821512237459999,2.9438740363966267
"COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c1
",2.75184,0.7037961031290001,4.2084448980910345
"COC(=O)N(C)c1ccc(NC2CCC(c3ccc(O)cc3)CC2)cc1
",4.7331,0.796044773898,2.2179249156590863
"CCS[C@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H]([NH+](C)C)C1
",1.3692,0.8310662320450001,4.5157603228967025
"CN[C@@H](c1c[nH+]ccc1N)C1([NH+](C)C)CCCCCC1
",0.5809,0.719262424343,5.174605404772334
"COC(=O)c1ccc(CSc2ccc(-c3ccc(Br)cc3)nn2)o1
",4.578,0.4373441536860001,2.311955212016773
"O=C(CCCO)Nc1ccc(Br)cc1F
",2.2992,0.887552269013,1.812934619742002
"CC(=O)c1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1C
",3.75102,0.72337623741,2.268463571050757
"Nc1nc(=O)n(CC(=O)Nc2ccccc2)c2sc3c(c12)CCC3
",2.1676,0.766948527758,2.325618757167277
"CC(=O)c1ccc(CNC(=O)OC(C)(C)C)nc1C
",2.61732,0.84941880802,2.191092020447595
"C[C@@H](OC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
",1.8642,0.464839934592,3.5436911679993837
"Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(O)cc2O)c1
",2.5449200000000003,0.505366613405,3.3272041391579914
"COc1ccc(F)cc1NC(=O)N1CCCN(c2nc(C)ns2)CC1
",2.73842,0.900978405872,2.3297948981484744
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1O
",2.8501,0.800228505412,1.9956495631836244
"Cc1cc2ncc([C@@H](C)N[C@@H](CO)c3ccc(Cl)c(F)c3)c(C)n2n1
",3.52284,0.711760439273,3.3694124383637334
"CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc2c(c1)CCCC2
",2.77668,0.8380686029109999,2.7302778329513355
"Cc1nc(CNc2ccc3ccccc3c2)sc1C
",4.52524,0.7217659373540001,2.0290391533147267
"C[C@H](CCc1ccccc1)NS(=O)(=O)Cc1c(Cl)cccc1Cl
",4.4341,0.747819769063,2.4996817862008847
"CC[C@H]1C[NH+](CC2CCN(C(=O)OC(C)(C)C)CC2)CCS1
",2.0438,0.864321095934,4.423156317693931
"COC(=O)CCNC(=O)CN1CCO[C@H](c2ccc(F)cc2)C1
",0.8783,0.799036604629,2.5412409504020683
"C[NH2+][C@H]1CC[C@@H](Sc2cc3ccccc3[nH]2)C1
",2.3743,0.857894234402,4.444400319144704
"Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc2ccccc2c1
",3.3623199999999995,0.7573922652339999,2.450588999043836
"COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)[C@@H](C)Oc3ccccc3)n2)cc1
",4.71882,0.435244254041,2.6670399638043847
"CCOC(=O)c1sc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c(C(=O)OC)c1C
",3.0009200000000003,0.443646223412,2.926895106526094
"Cc1cc(C)cc(N2C(=O)N(Cc3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1
",3.5646400000000003,0.716903408549,3.238483391449863
"C[C@@H](CNC(=O)OC(C)(C)C)N(C)C(=O)C1=CCCCO1
",2.0523,0.866230682015,3.2957804825603194
"CO[C@H](C)C(=O)N(CC1CC1)c1ccc(Cl)c([N+](=O)[O-])c1
",3.0261,0.591060119723,2.9747697682746055
"CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C([O-])=NC2=S)cc1
",3.736,0.20495155687,2.9521562919887003
"COc1ccc2[nH]cc([C@H](C)[NH2+]CC(C)(C)N3CCS(=O)CC3)c2c1
",1.6438,0.8261008844939999,4.060502219183913
"CCCCN(CC(N)=O)S(=O)(=O)c1c(C)sc2ccccc12
",2.48582,0.839826759843,2.4521910494944503
"CCCCCC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
",4.367369999999998,0.583716122413,2.8048694894636625
"CON(C)C(=O)CN1CC(=O)N[C@H]2CCCC[C@@H]21
",-0.2508,0.730403423245,3.5714242402191387
"[NH3+][C@H]1CCCCC[C@H]1C(=O)NC[C@@H]1CCC[C@@H]1C(=O)[O-]
",-0.5404,0.705008717384,4.460092944252299
"Cn1nc(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O
",0.9189,0.7102150581000001,2.570539966804125
"CCOC(=O)Cn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3
",1.4546,0.8603156355220001,2.9020144982485583
"COC[C@H](C)NC(=O)Nc1ccccc1CN1CCc2ccccc21
",3.4057,0.8309421458480001,2.5412119994036932
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NC[C@@H]3CCCS3)C2)CC1
",0.2764,0.792822197661,4.473428904078212
"N#C[C@H]1[C@@H]2CCCC[C@@H]2S[C@H]1NC(=O)CS[C@H]1N=NC(=O)NC1=O
",1.6353799999999998,0.7848096909460001,5.100063042077778
"CC(C)COc1ccc(CNc2ccc(C#N)cn2)cc1
",3.6001800000000004,0.8564759711769999,2.0301597742783244
"OC1(c2cnco2)[C@H]2CCC[C@H]21
",1.2921,0.689449459129,4.3386967142355655
"CCCCOc1cccc(Cl)c1C[NH2+]C
",2.2121,0.744822679512,2.919736415507213
"C[C@@H](NC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)N1CCCC1
",3.695,0.819715964436,2.8064508070360734
"Cc1cc2cc(NC(=O)N3CCCC[C@H]3CO)ccc2[nH]1
",2.85502,0.7888539784909999,2.6757643836592204
"Cc1ccc([N+](=O)[O-])cc1OCC(C)(C)C(=O)NN
",1.2981200000000002,0.365719409635,2.473559097370672
"CCCNC(=O)N(CC)Cc1ccc(Cl)c(Cl)c1
",3.9349,0.845134888626,1.9439001983624011
"CCOC(=O)c1cc(Br)cc(Br)c1N
",2.9705,0.665906302511,2.1600822488938025
"Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1
",4.89852,0.325795869908,2.800294044084525
"O=C(CCN1CCC[NH+](CCC(=O)N2CCCCC2)CC1)N1CCCCC1
",0.3822,0.741957558875,3.6362664232150226
"O[C@H](c1cc(Cl)ccc1Cl)[C@@H]1CN2CCC[C@@H]2CO1
",2.89,0.90424356422,3.555034572542721
"N#Cc1ccsc1NC(=O)CCSc1ccc(C(F)(F)F)cn1
",4.15448,0.784891900303,2.5211840037430644
"Cc1cc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)on1
",4.32292,0.625588132078,2.3286011097670163
"C[C@@H]1CN(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)C[C@@H](C)S1
",1.7751,0.845685837405,3.9278005060476175
"CCc1ccc(N)cc1S(=O)(=O)[N-]c1cc(C)on1
",2.52172,0.8658136724869999,3.4629933222227427
"COc1cccc(C[NH+]2CCC[C@@H](c3[nH]ncc3-c3cccc(C)c3)C2)c1O
",3.06182,0.631930971393,4.060968598206126
"COc1ccc([C@H](Cc2ccccc2C)Nc2ncccn2)cc1OC
",4.1981199999999985,0.665389034866,2.5727424065368663
"CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccccc1
",2.5897,0.502416092098,1.9958900438090232
"Cc1nc(C)c(C(=O)NC2(c3cccc(Cl)c3)CC2)s1
",3.83244,0.906850147432,2.3810472639229068
"Cc1ccc(-n2ncc3c(SCC(=O)Nc4c(F)cc(F)cc4Br)ncnc32)cc1
",4.89542,0.304854280754,2.4675227205209964
"CCOC(=O)C1CCN(C(=O)C[NH+]2CCCCCC2)CC1
",0.247,0.7751020857109999,3.38802438966294
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](c1ccccc1)c1ccco1
",3.2643,0.482968408129,2.6596276157533314
"COc1ccccc1-c1ccncc1C[NH3+]
",1.4991,0.851251596034,2.5521116860506723
"C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O
",2.44008,0.7558209568950001,2.6159764383668325
"Cc1c(C)c2cc(Cl)c3c(c2oc1=O)C[NH+](C[C@@H]1CCCO1)CO3
",1.97704,0.8459488144830001,4.4770239983077404
"CCc1nnc(NC(=O)[C@@H](CC)NS(=O)(=O)c2ccc(Br)cc2)s1
",2.5586,0.6977111037229999,2.7311002105737128
"C[C@H]1CC[C@@H](Nc2ccccc2O[C@@H]2CCOC2)C1
",3.4548,0.880916072268,3.175208382066532
"COc1ccc(S(=O)(=O)N(C)Cc2cnn(-c3ccccc3)n2)cc1
",2.0966,0.677045054,2.2124087659707925
"CC(=O)N1CCc2cc(NC(=O)C[NH+]3CCC[C@H]3Cc3ccccc3)ccc21
",1.8241,0.839736208079,3.873472871710401
"C=CCNC(=O)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
",1.3707,0.798406166749,2.4819789953739684
"CCOc1ccccc1OC(=O)c1nc2nc(C)cc(C)n2n1
",2.35904,0.543854415757,2.2582458084767936
"C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCC2CC2)cc1
",2.9947,0.8541030178100001,2.779898907546725
"C[C@@H]1Cc2ccccc2N(C(=O)c2c(O)cc(F)cc2F)C1
",3.5094,0.8556393311660001,2.8073699337807696
"CCNC(=O)Cc1cc(C)ccc1C
",1.98204,0.781480063326,1.7075149986476037
"C[C@@](CO)(NC(=O)Nc1ccc(OCc2cccc(C#N)c2)cc1)C1CC1
",3.4197800000000003,0.6863195861920001,2.8712132432836963
"CC[C@@H](NC(=O)CCCN1C(=O)CNC1=O)c1cc(F)ccc1F
",1.8641,0.749320275385,2.8703715392450424
"CCOC(=O)[C@@H]1CN(C(=O)OCC)CCC1=O
",0.597,0.5457954542360001,2.745404100920449
"COc1cc(C[C@H](C#N)c2nc3ccccc3[nH]2)ccc1OC(F)F
",4.02278,0.707348671774,2.9255018693928587
"CC/C(=C\c1ccc(F)cc1C)C[NH3+]
",2.16942,0.76593565325,3.1129724885261454
"O=C(/C=C/c1ccc(Cl)cc1)Nc1nnc([C@H]2CCCO2)s1
",3.6949,0.841376305291,2.8064797934907317
"CC[NH2+][C@@H](C)c1nc([C@H]2CN3CCC[C@@H]3CO2)no1
",0.2496,0.8671461405069999,4.6819974629856125
"Cn1ncnc1NC(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",2.5015,0.8932541466769999,3.6009794694909054
"O=C(C[NH+]1CCC[C@H](O)C1)N1CCN(c2cnccn2)CC1
",-1.8352,0.7293360339749999,4.231416488721674
"COc1cc(F)cc(CNC(=O)N2CCC(c3ccnn3C)CC2)c1
",2.657,0.922432298189,2.425175396523338
"[NH3+]Cc1ccccc1N1CCN(c2ccc(F)cc2)CC1
",1.8942,0.940571025039,2.280029244644025
"CCC(CC)([C@H](O)c1cnccn1)[NH+](C)C
",0.2133,0.770330669409,4.421328827126367
"O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12
",4.1319,0.695422248526,2.133261764037337
"CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)CC1
",4.33624,0.539602291232,2.494190227038402
"CC(C)(C)Oc1cc(C(=O)Nc2ccccc2Cn2cncn2)ccn1
",3.151,0.7529605442370001,2.396843418777589
"CC(C)Cc1ncc(CN2CCOC[C@@H]2C[C@H](O)c2ccccc2)s1
",3.6661,0.796323794717,3.3704614350192514
"C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)c(F)c1)c1cccs1
",2.0681,0.875355095761,2.730498735798424
"C/C(CC(C)C)=N\NC(=S)Nc1ccc(C)cc1
",3.70342,0.4800671105080001,2.15515294561515
"C[C@@H](Nc1ccccc1S(C)(=O)=O)c1ccc(F)c(F)c1
",3.5414,0.917006520288,2.4202033715134714
"[NH3+]CCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]
",1.3973,0.792221683537,2.9198191563716414
"O=C(Nc1ccc(Br)c(Cl)c1)N1CCOC[C@H]1C1CC1
",3.7452,0.848353390598,2.8430787564206863
"Cc1ccc(NC(=O)Nc2ccncc2)cc1
",3.03402,0.8188760913590001,1.5739146195171652
"CCCc1ccc(C(=O)CCC(=O)N2CCO[C@H](C(N)=O)C2)cc1
",1.3147,0.771077125849,2.6363165867348655
"O=C(NCc1ccccc1Cl)N1CCCC[C@H]1CCO
",2.7865,0.892088046887,2.467776761047638
"CNC(=O)c1cccc(CCNC(=O)N[C@@H]2CCc3cc(F)ccc32)c1
",2.7145,0.768143324217,2.571685159135619
"COC(=O)CNC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccccc1Cl
",1.3123,0.828015414628,3.7491295400677473
"Cc1cccc(C)c1NC(=O)COC1=C[C@@H]2[NH+]=c3ccccc3=C2C=C1
",0.64554,0.870308141126,3.7966593296137887
"CC(C)(C)CC[NH+]1CCN(C[C@](C)(O)c2cccc(C(F)(F)F)c2)CC1
",2.5496,0.8287265896860001,4.097336076866535
"COc1ccccc1C(=O)NNC(=O)[C@@H]1CC=CCC1
",1.8125,0.656797404389,2.5524690687399456
"Cc1noc2ncc(S(=O)(=O)NC[C@@H](C)Oc3ccccc3)cc12
",2.2770200000000003,0.736426429656,2.8766406260405986
"Nc1ccccc1CC[S@@](=O)c1cccc(F)c1
",2.7582,0.857152681591,2.800399039897698
"C[C@H](CNC(=O)c1cnc2sc3c(n2c1=O)CCC3)c1ccccc1
",2.7782,0.7797832690180001,2.9216139224806166
"CC(C)(NC(=O)Nc1ccccc1)/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",1.8141,0.576397497389,3.21784060269248
"Cc1noc(-c2ccnc(N3CC[C@@H](C)[C@H](O)C3)c2)n1
",1.64712,0.904603110634,3.2740067634648167
"Cc1cc(F)ccc1CCNC(=O)CCn1cc([N+](=O)[O-])nc1C
",2.29624,0.622282275871,2.4186076291648426
"CC(C)N(C[C@@H]1CCCCO1)S(=O)(=O)N1CCO[C@@H](C)C1
",1.2314,0.773527715153,3.391187904155416
"COC(=O)[C@H]1c2ccsc2CCN1C(=O)c1ccc(C)cc1
",2.96912,0.79276600984,2.6580745670639314
"CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CC(n2cc(C(=O)[O-])nn2)C1
",-2.6156,0.630251111868,4.783386786307746
"C[NH+]1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1
",1.3452,0.771708705019,3.1408126562247163
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)NCC[C@@H]1CCCO1
",2.44214,0.8970900183570001,3.40448905053486
"CC[C@H]([NH2+]Cc1ccnc(O[C@@H]2CCOC2)c1)c1cnn(C)c1
",1.1975,0.843349245453,4.3029744838715525
"CC(C)(C)C1CCC([NH+]2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)CC1
",0.8726,0.798492074261,3.82558355019561
"COC(=O)c1cc2cc(NS(=O)(=O)c3ccccc3)ccc2s1
",3.4887,0.717133228777,2.000040601376199
"CC[C@H]1CN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CCO1
",3.2812,0.765179200468,2.8970575603830184
"CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)nc2)c1
",3.7789,0.798451332132,1.9088914213254815
"NC(=O)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
",3.7511,0.806020569705,3.3115997609663985
"Cc1ccc(-n2c(=S)[nH]c([O-])c([C@@H]3NCCC4=c5ccccc5=[NH+][C@@H]43)c2=O)c(C)c1
",-0.44677,0.511312153706,4.605163733843244
"O=C(CNS(=O)(=O)c1cccs1)Nc1ccccc1N1CCc2ccccc21
",3.3593,0.6373169722199999,2.2325015617566795
"CC(C)CCN(C)C(=O)[C@H](C)NC(=O)C(C)(C)C
",2.0417,0.821918479854,2.756746189218965
"CC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2[C@@H]1c1ccc(Br)cc1
",5.3499,0.4897653855170001,3.2131535459115046
"Cc1c(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cnn1C(C)C
",2.23292,0.908428446563,3.312657303348906
"CC(C)CCN(C(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)[nH+]c1)C1CC1
",2.8344,0.791643696792,4.115098160680631
"O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1ccccc1Cl
",2.8333,0.4883504627350001,2.278989264345657
"CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2
",4.8238,0.596857876014,4.799945041119221
"CCOC(=O)Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3s1)CC2
",3.9982,0.589717360514,2.516841732696852
"COc1ccc(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1
",1.826,0.7516764268739999,4.045545195410739
"C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",2.7276,0.5433166617040001,4.09069740328418
"C[NH+](C)C[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1
",0.7822,0.803470125104,3.4082916717948133
"COc1ccc(NC(=O)C(=O)NCCc2ccc(-n3cccn3)cc2)c(C)c1
",2.48672,0.644959761575,2.0875531215857404
"O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O)N1CCCCC1
",4.6093,0.638512028876,2.9275177297759414
"CC[C@H](C)c1ccc(S(=O)(=O)Oc2ccc(C#N)cc2OC)cc1
",3.84808,0.719856281727,2.562493916867421
"C#CCN(CC#C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
",0.8841,0.471265449491,2.9037878498969114
"CCCCCOc1ccc([C@H]2NC(=O)[C@@H]3CCCCN32)cc1
",3.2385,0.807285634023,2.9740753829524422
"CCc1cnc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)s1
",2.5718,0.920331350782,2.2869684443025036
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1
",4.9826,0.431904289581,2.9474432434375366
"CCn1c([O-])c2ccc(C(=O)N[C@H](C)c3cccnc3)cc2nc1=S
",2.74529,0.7255251103899999,3.1786050763267704
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1
",4.2613400000000015,0.600949064721,2.2468978061366105
"Cc1ccc([C@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)c(C)c1
",1.7707400000000002,0.903105733586,4.102101043490732
"Cc1ccc(F)cc1S(=O)(=O)NCc1cnn(C)c1N
",0.92832,0.891340903107,2.4389568210324626
"CCS[C@@H]1CC[C@@]1([O-])CNc1nccn(CC(C)C)c1=O
",1.3258,0.831622710432,4.242838567285388
"C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nc3ccccc3[nH]2)C1
",2.2296,0.923280650483,3.4815298549196445
"O=C(CSCc1ccco1)Nc1ccccc1-c1ccccc1
",4.8185,0.676058481894,1.873989320485148
"CCn1nc(C)c(CNc2ccccc2N2C[C@H](C)O[C@@H](C)C2)c1C
",3.74554,0.872585150511,3.0813909954588112
"C[C@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCC[NH+]2C[C@H]1CCO
",0.7078,0.809461206204,4.750849324372141
"CC(C)c1n[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1
",3.3844,0.548392658429,2.5347413127398606
"Cc1ccc(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2=O)cc1[N+](=O)[O-]
",2.82422,0.645177152589,2.486547048951712
"Cc1cccc(C)c1OCC(=O)N1CCc2[nH]ncc2C1
",1.99024,0.94284884633,2.408709005047553
"COC[C@H](C)NC(=O)NNc1cccnn1
",0.1376,0.636363863741,3.0384207770369214
"C[C@H]1CCCC[NH+]1Cc1ccc(CNS(=O)(=O)CC2CCC2)cc1
",1.8634,0.792905450813,4.086167437221768
"COCCN1C(=O)C[C@](CC(=O)NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)(c2ccccc2C)C1=O
",2.22812,0.617845920234,5.201734494861077
"COCCOc1ncccc1CNC(=O)N1CCCC[C@H]1C
",2.1908,0.820813031453,2.6659319226116107
"C[C@H](OC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1)[C@H]1CCOC1
",3.0443,0.8317747354530001,3.04866013569976
"COC[C@@H]([NH2+][C@@H]1CCOc2ccc(C(C)C)cc21)C1CC1
",2.622,0.87114373475,4.1453643147115455
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)CC2)c(C)c1
",1.84524,0.664224488553,3.378374428699911
"CCOc1ccc(C(=O)NCc2ccco2)cc1OC
",2.6169,0.8773126820780001,1.7334445403307104
"CC(C)(C)C1=C[C@H](C2=NN3C=Nc4ccccc4[C@H]3N2)N=N1
",3.3417,0.847050458011,4.735616523062333
"COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1S(=O)(=O)NCC[NH+]1CCCC[C@@H]1C
",1.75734,0.567353842348,4.133105018161623
"Cc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)[O-])CCCC4)[C@@H]3C2=O)cc1
",1.11122,0.7892699545180001,3.8182710447676134
"C[C@H](NC(=O)NNc1ccc(-n2cccn2)nn1)[C@@H]1CCCO1
",0.8559,0.717242912031,3.509821326581082
"CC(=O)c1cccc(OC[C@H](O)Cn2nnc(-c3ccccc3)n2)c1
",1.9826,0.666138121572,2.5867850763267715
"C[NH2+][C@@H](c1ccn(CC(=O)N(C)C(C)C)c1)C1CC1
",0.9992,0.829650659694,4.165456086842067
"COc1cccc(C(=O)NC[C@@H](c2cccn2C)N2CCOCC2)c1OC
",1.8456,0.80774846948,2.7896637979921444
"COCc1cc(NCc2cc(F)cc(OC)c2)nc(C(C)(C)C)n1
",3.6803,0.849951264545,2.479820216577432
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N[C@H]1CCc2ccccc21
",2.2264,0.8963244729350001,3.331692900324942
"COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1cccc(O)c1)CC2
",3.047,0.612813292447,3.1392428756226884
"CC1(C)CCC[C@H]1[NH2+]Cc1cncs1
",1.7852,0.817080592691,4.609827887380726
"CCOC[C@H]1CCCN(C(=O)[C@@H](c2ccccc2)[C@@H](C)CC)C1
",4.0914,0.72949643481,3.1356936071202433
"C[C@H](NC(=O)NC[C@@H]1CC[NH+](C2CC2)C1)C(=O)N1CCCCC1
",-0.2462,0.6755104895,4.359491240256339
"Cc1nc(SCC(=O)Nc2ccc(F)c(F)c2)c(C#N)c(C)c1C
",3.88754,0.8246153836519999,2.285252448960433
"O=C(Cc1cccnc1)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",0.4391,0.825312742262,3.2046059537482168
"Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@@](C)(O)C(C)C
",1.61422,0.568350179828,3.2694599780648157
"C[C@H]1CCC[NH+](Cc2ccc(C[NH2+]Cc3c[nH]nc3C(C)(C)C)cc2)C1
",1.7856,0.731297966148,5.23421733903392
"C[NH+]1CCN(c2cc(CNC(=O)/C=C/c3ccc(C#N)cc3)cc[nH+]2)CC1
",0.03668,0.7573733935420001,4.101720044678259
"O=C(CCC1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
",3.4092,0.750943038754,2.045019268531327
"COc1cc([C@H]2c3c(-c4ccccc4)nnc([O-])c3Nc3nnnn32)ccc1O
",1.6126,0.476636815756,3.6988767836493768
"CCO[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",3.8827,0.861187759299,3.2478162444828804
"N#Cc1c(N)sc2c1CCN(C(=O)c1cccc([N+](=O)[O-])c1[O-])C2
",1.38228,0.652755176767,3.0403356011928158
"CC[C@@H](C)n1c([O-])c(C(=O)c2ccc(OC)cc2)c(C)c(C#N)c1=O
",2.3126,0.7802050188259999,3.2242479925150604
"N#Cc1csc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)c1
",2.72368,0.679322367771,2.604161312739862
"CCOc1cc(C[NH+]2CC[C@]3(O)CCCC[C@@H]3C2)cc(Br)c1OC
",2.5663,0.798387203017,4.468812701484843
"NC(=O)[C@H]([NH3+])Cc1ccccc1
",-0.6751,0.6386236648170001,3.0816026742852385
"Cn1cnc(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
",3.1425,0.859419805922,2.7034568945619237
"CCC[C@H]1CC[C@H](O)[C@H](CCOC(F)(F)F)C1
",3.4902,0.79531112829,3.6092981417394734
"Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc(C)c2C)cc1
",3.84086,0.6497521004300001,2.1113521010084035
"CC(C)=CCOc1cccc(C(=O)Nc2nccn(C)c2=O)c1
",2.3776,0.8607191868459999,2.297306840281527
"Cc1cccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc4c(c2)OCCCO4)[C@@H](C#N)C(=O)N3)c1
",3.207,0.558221863522,3.6768766288561134
"CC(C)OC(=O)N1CCC(NC(=O)[C@H]2SCCc3ccccc32)CC1
",3.1426,0.88520639979,3.0870474815272035
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)[C@H]1CCS(=O)(=O)C1
",-0.4497,0.7970114519939999,4.565598940644752
"CC(=O)c1cccc(NC(=O)Cn2nc3c(Oc4ccc(F)cc4)nccn3c2=O)c1
",2.6637,0.477988225226,2.3719173399660343
"COc1ccc(OC)c(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1
",0.3286,0.745083174337,2.1892838529410685
"Cn1nc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)c2nccnc21
",3.0211,0.725450835392,2.9413446917113863
"CCc1nc(CN2CCC[C@H]([NH2+]CC3CCN(C(C)=O)CC3)C2)no1
",0.4183,0.821483544197,3.812233153249848
"CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccccc2OC)c2ccccc21
",3.8355,0.557117673283,3.5211831608042807
"Cn1nc2n(C)c(=O)c3ccc(C(=O)NC4CCCCC4)cc3n2c1=O
",0.9474,0.751771375263,2.498104094310868
"CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(Cl)s4)ccc1c23
",4.3266,0.553595429116,2.9666171210076038
"CC(C)Nc1nc([C@@H](C)n2ncc3ccccc3c2=O)cc(=O)[nH]1
",1.9094,0.768790630485,3.303347815207884
"COc1ccc([C@H](O)[C@@H](C)NC(=O)Nc2ccc(-n3cccn3)cc2)cc1
",3.1245,0.617125068109,2.840695451389921
"O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCC1
",2.4215,0.925527778828,1.9231412512168244
"O=C([C@H]1CCC[NH+]1Cc1cccc(C(F)(F)F)c1)N1CCSCC1
",1.8281,0.896744466657,4.274878296950274
"Cc1cnn(CC(=O)NCCOc2cccc(C(F)(F)F)c2)c1
",2.40552,0.829316806048,2.1824486672046035
"CSc1cc2c(cc1NC(=O)N1C[C@H](C)O[C@H](C)C1)OCCO2
",2.8208,0.834820004229,3.248601155248397
"COc1ccc(C(C)=O)cc1CS(=O)(=O)Cc1cc(C)on1
",2.3092200000000003,0.7593907658519999,2.369287203340603
"COc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1C
",4.62022,0.589875469602,2.1392027340599484
"CC[C@H](CO)Cc1ccc(O)cc1
",1.9532,0.747314008057,2.3921966670820325
"COc1cccc(OCc2ccccc2NC(=O)c2n[nH]c3c2CCc2ncccc2-3)c1
",4.4102,0.456367494885,2.508794802952401
"CC(C)Oc1ccc(CC[C@H](C)Nc2cc(Cl)nc(N)n2)cc1
",3.9326,0.725063353092,2.7291666419701155
"CCCC[C@@H](NC(N)=O)C(=O)NC1(c2cccc(Br)c2)CCC1
",3.1716,0.667229384696,2.8544296570800065
"COC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1C
",1.66792,0.643248994917,2.40761080460358
"CCC[C@@H](NC(N)=O)C(=O)N1CC=C(c2ccc(Cl)cc2)CC1
",2.7927,0.862411095616,2.7321716900470387
"COC[C@H](C)Oc1ccc(C(F)(F)F)cc1N
",2.7013,0.830528482614,2.6697142681445296
"CCCOCCOC(=O)C1CCN(C(=O)N(C)C)CC1
",1.3498,0.552071783524,2.221275235950877
"CCCC[NH+](Cc1ccc(-n2ccnc2)cc1)[C@H]1CCS(=O)(=O)C1
",1.2444,0.8288490876189999,4.259604708518246
"O=C(Nc1cc(C#CCCO)ccc1Cl)NC1CCCC1
",3.138,0.741223003949,2.2609866973552464
"COc1ccc([C@H]2c3sc([S-])nc3SC[C@@H]2C#N)cc1OC
",3.44348,0.7747052104340001,4.253936657766339
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1c1ccc(C(F)(F)F)cc1C#N
",0.25178,0.8714081962989999,5.030112124908249
"CCOC(=O)c1ccc(N(CC2CC2)C(=O)c2cccc(=O)n2C)cc1
",2.6188,0.745728383806,2.3429410279252
"CC(C)CN(CC[NH+](C)C)C(=O)Nc1cccc(F)c1F
",1.5992,0.82974499352,3.2043370270255758
"COc1cccc(N2CC[C@@H](CNC(=O)N3CCC(C)CC3)C2)c1
",2.963,0.913613555324,2.547435540461217
"COc1ccc(/C=C(\NC(=O)C(C)(C)C)C(=O)N2CCOCC2)cc1
",2.0572,0.851422131985,2.3190699652736324
"CSc1cccc(NC(=O)c2cccc(-c3nccnc3N3CCCC3)c2)c1
",4.718,0.610782756937,2.203860265112944
"Cc1ccc(NC(=O)C[C@@H]2COCCN2Cc2ccc3c(c2)OCO3)cn1
",2.34832,0.87313275971,2.8433935897194047
"C=CCN(CC=C)C(=O)CSC1=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N1
",1.95116,0.716030685546,3.703546932601685
"Cc1ccc(O[C@@H](C)CNc2ncccc2S(N)(=O)=O)cc1
",1.91682,0.8524372075910001,2.6391868316370104
"COC[C@@H](C)[NH+]1CCN(Cc2c[nH]nc2-c2cccc(Cl)c2)CC1
",1.4655,0.8380177893649999,4.230445573906032
"COc1cc(C(N)=[NH2+])ccc1OCc1nc(C)c(C)s1
",0.81194,0.641097017879,2.7539921590278005
"O=S(=O)(c1cccc(F)c1)N1CCN(C2CCSCC2)CC1
",2.0276,0.8452983421979999,2.3071431374065376
"CCOC(=O)/C=C/C(=O)Cl
",0.8711,0.356913548334,2.4840167039536194
"CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cc(F)c(F)cc1F
",2.9249,0.793669645152,2.5271999493320965
"CCN(CC)C(=O)N1CCC(C(=O)N2c3ccccc3C[C@H]2C)CC1
",3.138,0.834779788371,2.7229776037992965
"COc1cc(C[NH2+]Cc2ccc(OC)c(Br)c2)ccn1
",2.1249,0.8811361549660001,3.1349279411404254
"CCS[C@@H]1CC[C@H](NC(=O)[C@@H]2CCC(=O)O2)C1
",1.4824,0.782738015019,3.7919304159869647
"Cc1nc(-c2ncccn2)sc1C(=O)N(C)CC(N)=O
",0.46582,0.899808916286,2.49341257860822
"CCn1cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1
",2.8184,0.465042590949,2.538257563616744
"COc1cc(-c2noc(-c3cnn(-c4ccccc4)c3)n2)ccn1
",2.9929,0.569294764548,2.3143680152576245
"CCc1noc(C[NH+]2CCC[C@@H](C)[C@@H]2CNC(=O)OC(C)(C)C)n1
",1.3401,0.8552576490330001,4.6184186661084565
"COc1cc(C)c2c(c1)C(=O)CCC2
",2.52262,0.678777807605,2.0873752602483524
"NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C3=C4CCCC[C@H]4SC3=N2)cc1
",2.2864,0.724811552437,3.5852841275250134
"C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(C=O)cc3)c2C#N)C1
",3.35258,0.619991299674,2.7858462392351147
"Cc1ccc([C@H](O)[C@@]2(C#N)CC[C@H](C)C2)c(C)c1
",3.66682,0.8378056604699999,3.822965680860461
"O=C(NCc1ccc[nH]1)C1(c2cccc(Cl)c2)CCC1
",3.4062,0.8717933346850001,2.447546564622206
"OC1CCN(c2cccc(Nc3ncccn3)c2)CC1
",2.1813,0.8976421278710001,2.0908461734879182
"CC(=O)NCCc1ccc([C@@H](C)[NH2+]C[C@]2(O)CCOC2)cc1
",0.141,0.68818102494,3.907811843870558
"CCn1cc(S(=O)(=O)N2CCC(CCc3ccc(C(=O)[O-])cc3)CC2)cn1
",1.3,0.718128914302,2.64320754078539
"CCOC(Cn1c(C)nc2ccccc21)OCC
",2.74382,0.733584509596,2.293832620562052
"Cc1ccc([C@@](C)(O)[C@H](F)C(=O)[O-])cc1F
",0.42962,0.8345037869249999,3.719945259556795
"Cc1ccc(C(=O)NNC(=O)[C@H]2SCCc3sccc32)s1
",2.90962,0.8209567700570001,3.3855597682746046
"CCN1CC[NH+]2CCCN[C@H]2C1=O
",-1.9472,0.527889265127,5.325798077749565
"C[C@@H]1CCCC[C@@]1(O)Cc1ccc(O)cc1
",2.8759,0.7979722509460001,2.9454548280370947
"O=C(NCc1ccccc1C#CCO)N1CCCC1
",1.3358,0.795135059812,2.1880559365315104
"O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)N1CCOCC1
",3.3487,0.514516115536,4.143687644275383
"COc1ncc(CN2CCc3onc(-c4cccc5ccccc45)c3C2)cn1
",3.8517,0.52494354177,2.5646457281659067
"CCOCCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O
",1.2749,0.6788873299349999,3.0265158809130956
"O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)N1CCc2ccccc2C1
",2.5207,0.385496025089,2.6650280772226367
"NC(=O)N1CCC([NH+](Cc2ccccc2Cl)C2CCCC2)CC1
",2.2106,0.872302707728,3.9043183683687177
"N#CNC(=O)c1ccc(OC(F)(F)F)cc1
",1.79608,0.626345359305,2.187738457459245
"C[C@H]1CCC[C@H](NS(=O)(=O)c2ccc(F)cc2N)C1
",2.2649,0.838959218082,2.9126487873375417
"Cc1nc(CNC(=O)c2ccc(NC(=O)CC(C)C)c(F)c2)n[nH]1
",2.16682,0.7565340765749999,2.315934202591416
"O=C(CNC(=O)c1cc2c(s1)CCCC2)Nc1ccc2c(c1)COC2
",3.0256,0.875159542112,2.3976706250069904
"O=C(NCc1cc(-c2ccccc2)no1)NC[C@H]1CCCO1
",2.3198,0.889555552413,2.579791161833926
"O=C(CCn1ncc2ccccc21)Nc1ccc(Oc2ccccc2)cc1
",4.8574,0.512854796315,1.8846900002995604
"C[C@@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)N[C@H]1CCCC[C@H]1C
",4.3006,0.729312114387,3.2972950811572885
"O=C(NCc1ccc(N2CCOCC2)cc1)N[C@H]1CCCc2ccccc21
",3.4,0.855752922883,2.503746340449688
"CCCC(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1
",-0.2424,0.7112345865369999,4.098697146832779
"Cc1ccc(N2C[C@H](C(=O)N3CCN(CCO)CC3)CC2=O)c(F)c1
",0.62352,0.8817568736700001,2.6256688125905057
"O=C(c1c(F)cccc1F)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
",4.0507,0.392559921147,2.6491280488033127
"CC[NH+](CC)Cc1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
",1.956,0.7888497421539999,3.803490456384927
"Cc1cccc2c(=O)[nH]c(CSc3nnnn3C3CCCC3)nc12
",2.62542,0.730892290534,2.544319617176832
"COC(=O)c1cc([N+](=O)[O-])c(=O)n(Cc2cccc3cccnc23)c1
",2.1396,0.411084503523,2.335469258154664
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC2)c1
",2.84024,0.692873879761,2.441161272557194
"Cc1cccc2c1NC(=O)[C@H]2CC(=O)N1C[C@H]2CC=CC[C@H]2C1
",2.8454200000000003,0.847891370731,3.770035425302062
"CC(C)c1cc(NC(=O)NCC(C)(C)c2ccncc2)no1
",3.2923,0.872547910411,2.622738741802141
"Cc1ccccc1NC(=O)CC[NH+]1CCCN(c2ncccc2C#N)CC1
",1.3855,0.8497603199629999,3.660351517964481
"O[C@@H](c1ccc(F)cn1)C1CCOCC1
",1.6807,0.8154375509790001,2.9478705367715765
"CC[C@H](C)c1ccc([C@H](NC(=O)c2ccc(-n3ccnc3)nc2)c2cccs2)cc1
",5.3617,0.426479584667,3.1367681838354415
"Cc1cc2ncn(CCc3noc(-c4ccccc4C)n3)c2cc1C
",4.25426,0.53762608002,2.3709108515612574
"CC[C@@H](NCc1nncn1C1CC1)c1ccc(Cl)c(Cl)c1
",4.1607,0.8334254139689999,2.9198861959147617
"Cc1n[nH]c2ncc(NC(=O)c3cnc4c(C)cccn4c3=O)cc12
",1.83494,0.5856672374840001,2.61689002274219
"C/C=C/CCNC(=O)c1cccc(C(F)(F)F)c1F
",3.5405,0.496069391174,2.425417269316372
"Cc1cccc(NC(=O)CCC(=O)Nc2cccc(C)c2)c1
",3.66084,0.860648225436,1.5942910991222412
"Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccccc3)sc2c1
",4.43052,0.6674781591610001,2.551406361890521
"CCC[C@H](CCO)CNC(=O)c1cccc(F)c1F
",2.4933,0.799328971383,2.6864520144438746
"C[C@H](C[NH2+]C1CC1)Cc1ccc(O)cc1
",1.2966,0.7567805604790001,3.731762563349649
"Cc1cc(NC(=O)c2cccc3ccccc23)sn1
",3.85702,0.742144909249,2.1020184540140274
"Nc1ccc2[nH]c(NCC3CC([O-])C3)[nH+]c2c1
",0.115,0.6735146573659999,4.365363697225171
"CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
",2.1253,0.792057342,1.9554300714270612
"[O-]C1=NC(=S)S/C1=C\c1ccc(O)c(I)c1
",2.1282,0.616747638779,3.4598023215021776
"Cc1ccc([C@@H](O)CN(CCC(N)=O)c2cccc(C)c2)cc1
",2.71884,0.821920241364,2.5822632765855005
"CCC[NH+]1CCC([NH2+][C@H]2[C@@H]3CCO[C@@H]3C2(C)C)CC1
",-0.1794,0.751580408261,6.007847393055543
"CC(C)[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
",1.98978,0.753583300782,3.467745906940518
"CCN[C@]1(C#N)CC[C@H]([NH+]2CCC(C)(CC)CC2)C1
",1.50578,0.815567902018,5.1993953542684315
"Cc1ccc(C[C@]2(c3ccc(-c4ccccc4)cc3)NC(N)=NC2=O)cc1
",3.54452,0.734270198833,2.860666902579865
"COC(=O)c1sc(NC(=O)Cc2cc(C)on2)nc1C1CC1
",2.28472,0.8506520831029999,2.5544749334793178
"COC[C@H](C)[NH+]1CCN(Cc2c[nH]nc2C(C)(C)C)CC1
",0.4426,0.846047187109,4.675122818672484
"CCCc1cc2c(cc1NC(=O)c1cnc(N3CCC[C@H](C)C3)nc1)OCO2
",3.6464,0.828255450071,2.9276883933598
"C=C(C)[C@@H](O)c1ccc2c(c1)OCO2
",2.0248,0.731979192078,2.8511209347180064
"Cc1ccc(OCc2n[nH]c(SCc3nnc(-c4ccccc4)o3)n2)cc1
",4.03442,0.467287951925,2.4273536541457137
"N#Cc1ccc(S(=O)(=O)NCCc2ccc(-n3cccn3)cc2)cc1
",2.26498,0.738544587738,2.1055454669458733
"CC(=O)c1cccc(OCCCC[NH+]2C[C@@H](C)C[C@@H](C)C2)c1
",2.609,0.618131540723,4.189543146668154
"O=C(c1ccnc2ccccc12)N1CCCC1
",2.4708,0.747500411143,1.6829188895328624
"C=CCN(Cc1ccccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2
",3.4881,0.704810807508,2.281731192839697
"O=C(c1ccc(F)c(F)c1)N1CCC[NH2+]CC1
",0.3741,0.774431593179,3.1397858126097877
"COc1ccnc(N2CCN(C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)CC2)n1
",-0.6176,0.7899890243350001,3.9466533635132937
"O=C(Cc1ccon1)N1CC[C@H](OCCCc2ccccc2)C1
",2.4674,0.736289676619,2.789874518101337
"O=C1/C(=C/C2=NC=CC2)c2ccccc2N1c1ccccc1
",4.1067,0.7359177370800001,2.634778505115751
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1
",4.634,0.634583213281,2.62775328162026
"C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C)C(=O)N(C)C
",0.7601,0.795489596004,2.82208460213495
"N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(Cl)ccc23)CC1
",-0.27352,0.8065358049570001,4.363385648665033
"CCc1noc(CC)c1CC(=O)N[C@@](C)(C#N)CC
",2.15038,0.8554733998540001,3.488319435258356
"CC(C)(C)NC(=O)CC1(C(=O)NCCc2ccccc2F)CCCC1
",3.3496,0.812773826674,2.3905622729659406
"C[C@H]1CN([C@@H](C)C(=O)N2CCCCCC2)CC[C@@H]1[NH3+]
",0.7298,0.816255928678,3.7666019648987934
"COC(=O)c1ccc(C(=O)NC[C@H](C)Oc2ccccc2C)s1
",3.04042,0.816109148734,2.5811901996624234
"O=C(CS[C@@H]1NN=C2CCCCCN21)C1=c2ccccc2=[NH+]C1
",-1.0703,0.776961038945,4.623064563350206
"Fc1ccc(/C=N/N2CCCCC2)c(F)c1
",2.7846,0.700941465812,2.3160648633081995
"Cc1nc(-c2cccc(OC[C@@H](O)C[NH+]3CCC(C)CC3)c2)no1
",1.09952,0.8395909758,3.914365975243826
"COCCCn1ccc(Nc2ncc([N+](=O)[O-])cc2C)n1
",2.27482,0.478377066359,2.5565919907059627
"NC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H]1CCSc1ncn[nH]1
",0.0369,0.635491013124,4.750358990185465
"O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1)c1ccccc1
",3.4744,0.833882470422,3.7083245098796165
"C[NH+](C)CC1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1
",-0.3178,0.612381878908,4.862321181771351
"O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccccc1F
",0.4513,0.5557931688059999,2.6758789224806168
"C[C@](N)(C(=O)N(Cc1cccc(O)c1)C1CC1)C(F)(F)F
",2.1629,0.8984494298960001,3.0653601179249548
"C[C@@H](CO)[C@@H](C)NC(=O)NCC1(c2cccc(F)c2)CCOCC1
",2.19,0.7468049116779999,3.338934793877404
"Cc1c(N)cccc1NC(=O)CSCC[NH+](C)C
",0.39342,0.527962852774,3.2199278278757455
"CS[C@H](C)C[NH2+]C[C@@H]1CCC[C@@H](C)C1
",2.1276,0.747437537633,4.7978464908444645
"Cc1ccc(-c2nn(-c3ccccc3)cc2C[NH+](CCO)[C@H]2CCS(=O)(=O)C2)o1
",1.00502,0.608409269973,4.237767752430563
"Cc1c(N[C@@H]2CCc3c(F)cccc32)c(=O)n(-c2ccccc2)n1C
",3.72292,0.7685451196649999,2.8383764089378207
"C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1
",5.33558,0.274565964859,2.8790066473348475
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)C12CC3CC(CC(C3)C1)C2
",3.91674,0.861225163881,3.497555712537978
"CCOC(=O)[C@H]1CCCN(CN2C(=O)/C(=N\c3cccc(F)c3)c3ccccc32)C1
",3.5257,0.6927432856110001,2.9169651179688185
"C[C@@H]1CCc2c(sc3ncnc(NCCC4[NH+]=c5ccccc5=[NH+]4)c23)C1
",-0.9416,0.5866695927310001,4.2803185743690335
"CN(C)S(=O)(=O)N(C)c1ccccc1
",0.9292,0.761836200018,2.032394515006068
"Cc1ccccc1N1C[C@H](C(=O)Nc2cccc(-n3nnnc3C)c2)CC1=O
",2.27074,0.7554900349220001,2.666652923274329
"Cc1n[nH]c(C)c1NC(=O)c1cc(F)c(F)c(F)c1
",2.69614,0.819804176868,2.2727593507643373
"CC[C@@H](NCc1cc(C#N)ccc1F)c1ccc(OC)c(OC)c1
",3.95548,0.807198782331,2.5724134868496757
"Cc1ccc(C)c(/N=C/c2ccc(O)c(O)c2)c1
",3.46524,0.611034873591,2.2104092721457618
"O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1nccs1
",3.0445,0.657180866755,2.5058002802636783
"C[NH+](CC(=O)NNC(=O)Cc1ccncc1)Cc1ccccc1
",-0.5136,0.653719744019,3.3754540327043814
"COc1ccc(C(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(=O)[nH]3)CC2)cn1
",1.8075,0.706821131155,2.753098829118281
"CC(C)[C@@H]1C[NH+](Cc2cccc3cn[nH]c23)CCS1
",1.7192,0.901679368015,4.821442568940553
"O=C(Cn1cnc2c([nH]c3ccc(Br)cc32)c1=O)N1CCN(c2cccc[nH+]2)CC1
",1.8032,0.500485717436,3.2581647489185626
"O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)N1CCC[C@@H](CO)C1
",1.1693,0.7589787892730001,3.7080609456629134
"C[NH+](C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)[C@H]1CCOC1
",1.8989,0.733616944024,3.8250417449976166
"CC(C)C1=N[C@H]2N=[NH+]C(N)=C2C2=C1COC(C)(C)C2
",0.6353,0.739790160706,4.994398168290031
"Cc1cccc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)c1
",2.72872,0.709815044984,2.5803929510021213
"COC(=O)c1cncc(C(=O)N(C)[C@@H](C)[C@@H]2Cc3ccccc3O2)c1
",2.3324,0.800209089242,3.2537202262280425
"CCN(CC)C(=O)NCCCOc1ccccc1
",2.5069,0.7544736820899999,1.7619828468063936
"C[NH+](C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
",2.2963,0.445619214117,3.2171555859962218
"Cc1nc2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(C(=O)[O-])cc1
",2.63662,0.52553755602,2.3009099632265078
"COc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1
",1.9919,0.493017100526,2.0398224652815258
"C[C@@H](NCCc1ccccc1F)c1ccc([N+](=O)[O-])cc1
",3.6272,0.635210352695,2.310359729161176
"O=C(Nc1cccc(F)c1)[C@@H]1CSCN1C(=O)C1[C@H]2CCCC[C@@H]12
",3.1019,0.901570036869,3.545421371866647
"O=C(OCc1nc(C2CC2)cs1)C1(c2ccccc2)CCOCC1
",3.8121,0.7509255645980001,2.5919444523416657
"CNS(=O)(=O)Cc1ccccc1CNc1ncccc1C#N
",1.61458,0.851413486138,2.3551104539609504
"Cc1ncsc1CCN(C)C(=O)Cn1nnnc1CN1C[C@H](C)O[C@H](C)C1
",0.74832,0.6971545882790001,3.5697396019761776
"CCC(CC)[NH2+][C@H]1CCCN(Cc2ccccc2)C1=O
",1.9296,0.850958480635,3.5650577327075563
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)COc1ccccc1O
",-0.2421,0.8481884902519999,3.4468025676606207
"C[C@@H]1CCC[C@H]([NH2+][C@H]2c3ccccc3C(=O)N2Cc2ccccc2)[C@@H]1C
",3.7293,0.871502930239,3.9810273416212256
"CCOC(=O)C1(C)CCN(C(=O)C2(c3cccc(F)c3)CCC2)CC1
",3.4392,0.767649025405,2.5290117712936984
"O=C(CSCc1c(F)cccc1Cl)Nc1ccc2c(c1)OCCO2
",4.1222,0.830276853501,2.1262903290736297
"C=CC[C@@H]1C(C)=NN(C(=O)c2ccc(C)cc2)[C@]1(C)O
",2.72752,0.855873769347,3.509073430131483
"COc1ccc(CNC(=O)CCc2nc3ccccc3n(C)c2=O)cc1OC
",2.1997,0.680430979295,2.0667841756266334
"COCC(=O)N1CCNC(=O)[C@@H](Cc2ccc(-c3cccc(C)c3)cc2)C1
",2.42552,0.884121183996,2.742628233556582
"CCOc1ccccc1[C@@H]1Nc2c(C(C)C)cccc2[C@H]2C=CC[C@@H]21
",6.0352,0.683684874267,3.3677496857076683
"Cc1ccc(NC(=O)COc2cc(C)nc(N3CCCCC3)n2)cc1
",3.10124,0.894325222319,2.0556781592535653
"O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)C12CC3CC(CC(C3)C1)C2
",4.3867,0.39801099714,3.693182899050097
"CC[NH+]1CCC[C@@H](CNC(=O)NC[C@](C)(O)c2ccc(C)o2)C1
",0.40952,0.6251016728909999,4.796224760966396
"C=CCCO[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1cccc(F)c1
",2.6469,0.603265053377,3.265614242786704
"COc1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1OC
",3.9271,0.461347565228,2.4388035640551617
"Cc1nc(SCC(=O)NCCOc2cccnc2)c(C#N)c(C)c1C
",2.56084,0.604565974035,2.440053214198622
"CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncc(F)cn1
",2.699,0.851626114365,2.9707329537833034
"CCO[C@@H]1CCCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
",1.6946,0.641795578261,2.688299820287705
"CCN(CC)C(=O)C[NH+](C)[C@@H](C)C(=O)Nc1nc2ccc(F)cc2s1
",1.1455,0.7812429128489999,3.870618448593911
"CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](CC)c1ccccc1
",5.2647,0.609866127048,2.6629776883062704
"C[C@@H](NC(=O)c1c(F)cccc1F)[C@@H](c1cccs1)N1CC[NH+](C)CC1
",1.7162,0.835308908075,4.0775377388858285
"COc1ccccc1C(=O)N1CC[C@H](C)C[C@@H]1c1ccco1
",3.9016,0.834476937463,2.8864406988865094
"CC1(C)CC[NH+](CC(=O)Nc2cc(Cl)ccc2N)C1
",1.1755,0.738334339971,4.0458753872249416
"Nc1nn2c(C(F)(F)F)cc([O-])nc2c1/N=N/c1cc(Cl)ccc1Cl
",4.1261,0.639474168463,3.4557745393440635
"NC(=O)NCc1ccc(NC(=O)[C@H](Oc2ccccc2)c2ccccc2)cc1
",3.6137,0.573752105463,2.3223174531888566
"O=C([O-])c1nnn(-c2ccccc2C(F)(F)F)c1-c1cccc(Cl)c1
",2.97,0.7072630122679999,2.640459262932495
"O=C(/C=C/c1ccc2ccc(Cl)cc2n1)N[C@H]1CCOc2ccccc21
",4.5414,0.663458223681,2.8051647466178373
"Cc1cc(F)cc(N[C@H](C)/C(N)=N/O)c1
",1.68092,0.310630739739,2.8920800358771217
"O=C1CC[C@@H](C(=O)N2CCC[C@@H](c3nc(Nc4ccccc4)cc(-c4cccnc4)n3)C2)N1
",3.2668,0.6187381256260001,3.3231213869845835
"O=[N+]([O-])c1ccc(CN(Cc2cccs2)C2CC2)cc1F
",3.96,0.578651951385,2.30765691899801
"C[C@H]1C[C@H](N(C)C(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)CC[NH+]1C
",1.5471,0.84270533298,4.431972486060364
"C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl
",3.8761,0.652714310682,2.1352557493051947
"C#CC[NH+]1CCC(c2nc(CC(=O)Nc3ccccc3)no2)CC1
",0.6463,0.80619184022,3.5258517050889187
"O=C([O-])[C@H]1CC[C@@H](CNC(=O)[C@@H]2CSc3ccccc32)O1
",0.2896,0.8851143013930001,4.013715916117041
"CC(=O)c1ccc(Sc2ccc(Cl)cc2)c(F)c1
",4.8329,0.7162471427509999,1.9040991182996088
"COc1ccc(Cl)c(N[C@H](C)c2cc(F)ccc2O)c1
",4.3664,0.8428886707559999,2.4143950900870195
"C[C@@H](NC(=O)Nc1ccc(CC#N)cc1)c1ccc(C(F)(F)F)cc1
",4.65418,0.8076587042199999,2.4838947753234257
"CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccc(F)cc3)[nH]c2=O)C1
",1.9842,0.774549444399,3.141635421736611
"CC1(C)CCSC[C@@]1(O)c1cccc2ccccc12
",4.1905,0.8066472602789999,3.1217391939310564
"CC(=O)[C@H](C)C[C@@](C)(O)c1ccccc1
",2.5093,0.8204128271410001,2.9511044714926804
"CCOCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)s1
",2.0748,0.798550184044,2.7071173836678426
"Oc1cccc(/C=N/c2ccc(Br)cc2)c1O
",3.6109,0.639264991693,2.270576197225173
"CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
",5.0861,0.489697191941,4.1050925483755805
"C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccccc1N
",3.5523,0.8297862131229999,2.3078149502268808
"N#Cc1ccc(F)c(CNC(=O)N2CC[C@H]3CCCC[C@@H]32)c1
",3.17148,0.8988706577660001,3.029851687897499
"COc1ccc(OC)c(CCNC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
",1.9888,0.721734965348,2.7660610702933215
"CCc1nn(C)c(N2CCCC(C)(C)CC2)c1[N+](=O)[O-]
",2.9072,0.625233892011,2.7337824620581035
"CNc1cc[nH+]c(CN2CCCC2)c1
",1.1382,0.787809620344,3.636962762052363
"O=[S@@](N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
",3.4411,0.8209086949709999,4.391234537467808
"CCCCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1N
",3.2185,0.494218884967,2.100882005407412
"O=C1C[C@@H](c2ccccc2F)SCCN1
",2.1199,0.795899664813,3.0147603399916125
"O=C([O-])CSc1nc2cccnc2n1C1CCCCCC1
",2.1686,0.641349343983,2.6840327755393574
"O=C1[C@@H](NC(=O)N2CC[C@H]3CCCC[C@@H]32)CCN1CCCc1ccccc1
",3.1942,0.8537272702500001,3.2489959790418803
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cc(C)on2)cc1
",1.97964,0.6742680856029999,2.8429765542070005
"O=c1c2ccccc2nc(SCc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1
",3.7928,0.302427241577,2.203036417042803
"CCC(C)(C)[C@@H]([NH3+])C(C)(C)C(=O)[O-]
",-0.1908,0.68413286787,4.575669868074587
"N#CC(C#N)=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
",3.42426,0.377654696092,2.4996749111753243
"Cc1nccc(CNC(=O)[C@H](C[NH3+])CC(C)C)n1
",0.30542,0.780527003206,3.4682082928296403
"C[C@@H](NC(=O)c1cc(C(C)(C)C)nn1C)c1ccc(-n2ccnc2)cc1
",3.3943,0.7679599408840001,2.8569267911522482
"C[C@@H](CC(=O)N1CCOCC1)[NH2+][C@@H]1CCCC[C@@H]1OCc1ccccc1
",1.7152,0.8107577001559999,3.843376319561488
"N#Cc1ccc(/C=C/C[NH2+]Cc2ccc(N3CCSCC3)cc2)cc1
",2.88828,0.8083609288249999,3.1502878266132344
"CC[C@H](NC(=O)/C=C/c1ccccc1OC)C(=O)N1CCOCC1
",1.462,0.809069438918,2.6136023907464825
"O=C(NC1=CC2=CC=N[C@@H]2C=C1)C1=C2CCC[C@H]2S[C@H]1n1cnnn1
",1.7169,0.902160155467,4.982398542256523
"N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F
",5.49488,0.473742231838,2.521968216635482
"O=C1NCCN1[C@H]1CCC[NH+](Cc2ccc(-c3ccncc3)cc2F)C1
",1.4602,0.8811905444149999,4.138668433245541
"Cc1nc([C@H]2CCN2S(C)(=O)=O)cc(N(C)CCO)n1
",-0.08008,0.8431420262,3.388872712464642
"COc1ccc(C2(CNC(=O)c3ccc4c(c3)N=C(O)CO4)CCOCC2)cc1
",3.1538,0.799233727286,2.7956885478948514
"Cc1c(C(=O)NNC(=O)CN2CCCCCC2=O)oc2ccccc12
",1.90482,0.837937383454,2.240048419275235
"C[C@H](CCl)CS(=O)(=O)NCc1ccc(Cl)cc1
",2.6343,0.8175729087000001,2.729827177843527
"CCc1nn(C)cc1NC(=O)NCCOC
",0.7504,0.7401970869939999,2.4693397340895906
"FC(F)(F)c1ccnc(NCCc2nccc(-c3ccccc3)n2)n1
",3.607,0.745944404941,2.3723416207920285
"COc1ccccc1NC(=O)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccncc3)N=N2)C1
",3.1428,0.815247661001,3.449285425214752
"CC(C)(C)C(=O)N1CCC(C(=O)Nc2cc(F)cc(F)c2)CC1
",3.188,0.8948324546430001,2.089078482651253
"CCOc1ccc(CC(=O)Nc2cc(-c3ccco3)nn2-c2nc3c(c(=O)[nH]2)CCCC3)cc1
",3.6743,0.423928805082,2.739825847667772
"Cc1nn(CSc2nnc(C)n2N)c(C)c1[N+](=O)[O-]
",0.77166,0.387141741431,2.8441846901308523
"CC1(C)CCN(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)C1
",3.3584,0.772994930033,4.222933413962042
"COC(=O)C1(c2ccccc2)CCN(C(=O)CCN2CCCC2=O)CC1
",1.7323,0.7578700345039999,2.3630849988191684
"CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.457,0.50246956453,2.9219040951786277
"CCN(Cc1ccccc1[N-]S(=O)(=O)c1cccc2ncccc12)C(C)=O
",3.9973,0.6224902041520001,3.0580401318785078
"COc1cc(OC)c2cc(C(=O)Nc3ccc(Oc4ccc5c(c4)OCO5)nc3)n(C)c2c1
",4.3638,0.449521719193,2.5021395069365795
"CS(=O)(=O)N1CCC(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
",3.9075,0.490101477926,2.3129209985244237
"CCc1ccccc1NC(=O)c1cnn2c([O-])cc(C)nc12
",1.92602,0.8047121977320001,2.5842174018517685
"C[C@@H](Cn1cccn1)OC(=O)[C@H](C)N1CCc2ccccc2C1
",2.2616,0.7962589054029999,3.2068796920961637
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cccc2cnccc12)c1cccs1
",1.2368,0.5995338052570001,3.5355589637094216
"CCN(Cc1ccccc1NC(=O)N1CCOC(C)(C)C1)C(C)=O
",2.6977,0.917308566625,2.4197027340599484
"CC(=O)c1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1
",4.848,0.352375579586,2.4351923444026258
"NC1=NC(=O)N(C2CC2)[C@H]1c1cncn1C1CC1
",1.2143,0.879754760456,3.7524969584497354
"CC(C)c1cc(C(=O)N(C)[C@@H](C)c2cc3ccccc3o2)on1
",4.3774,0.68677330751,2.9735123150470386
"COc1ccc(NC(=O)CCNC(=O)[C@H]2C[C@H]2C)cc1-n1cnnn1
",0.7717,0.7801701774809999,2.9860839624917777
"COc1cc(CNc2ccc(C)cc2)ccc1OCC(=O)N1CCCC1
",3.61692,0.803991084813,1.8429974894636576
"C[C@@H]1C[C@@](C[NH3+])(N(C)c2ccc(F)cc2)CS1
",1.768,0.898692312476,4.285243965625884
"Cc1[nH]ncc1CCCNC(=O)NCc1ccc([N+](=O)[O-])cc1
",2.05832,0.413709408239,2.2102017848081545
"CC(C)(C)CC(C)(C)NC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
",4.0089,0.848511589532,2.1681989400131108
"Cc1cccc(NC2CC[NH+](Cc3c(C)nc4sc(C)cn34)CC2)c1
",2.98046,0.746871032231,3.6625454669458737
"S=C(Nc1cccnc1)N(Cc1ccccc1)C[C@H]1CCCO1
",3.4596,0.8331452210629999,2.556251214933916
"CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC(C(N)=O)CC2)c1
",0.8746,0.790695439565,2.2125973548524733
"C[C@@H]1C[C@H]1C(=O)OCc1ccc2c(c1)OCO2
",2.1145,0.754219030252,2.7578056268370115
"O=C(NC1CCCCC1)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
",1.7087,0.6762645087360001,2.3653303979738336
"CCOc1ccc(C(=O)NCC(=O)N2CCC(c3nc(C)no3)CC2)cc1
",1.91272,0.836833677252,2.1909325552446153
"CCOc1ccc([C@@H]([NH3+])Cc2ccccc2)c(Br)c1
",3.3735,0.883216755722,2.9085315016233637
"OCC[C@@H]1CCCC[NH+]1CC1(CS)CCCCCC1
",2.0766,0.525447068958,4.764527324185309
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",3.244,0.726260311341,1.8471679210468752
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",1.31608,0.804485215746,4.470598666298824
"C[C@@H]1CN[C@H](c2ccccc2)C[NH+]1C1C(C)(C)C1(C)C
",2.0389,0.84682184709,4.494280911589128
"CC(=O)c1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1C
",3.84992,0.81369863506,2.869984790934698
"C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(F)c1
",3.3916,0.858970354025,2.3993421727514725
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",3.0434,0.8819089631039999,3.3066540723818902
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",3.65072,0.813883304455,2.8224357805521234
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",2.4091,0.901079499972,2.461423051235112
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",3.3888199999999995,0.788494120562,2.136738298495514
"Cc1nc2ccccc2n(CCCNC(=O)c2ccccc2-n2cccn2)c1=O
",2.71072,0.513527495589,2.2417319544882592
"c1cc(C[NH2+]C[C@@H]2CNc3ccnn3C2)cc(OC2CCCC2)n1
",1.4048,0.849888352683,4.311141644140147
"[NH3+][C@H]1CCCC[C@@H]1CN1CC[NH+]2CCCC[C@@H]2C1
",-0.4599,0.712772291648,5.644845591647303
"Cc1cccc(Oc2ccc(Cl)cc2NC(=O)Cn2cc[nH+]c2)c1
",3.69502,0.747079519807,2.9139558809130954
"C=C(C)CSc1nc2ccccc2c(=O)n1C
",2.6017,0.472844481869,2.077038758599969
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",2.82316,0.767716465298,2.7940160126820515
"N#Cc1ccccc1OCC(=O)OCC(=O)NC1CC1
",0.75888,0.786490242544,1.9727223887980332
"COc1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1F
",4.8302,0.670792689318,1.7433281592535632
"O=C(NCc1csc(-c2ccccc2)n1)c1cc(=O)c2ccccc2o1
",3.8465,0.579635687487,2.1035877890588037
"COc1cc(F)ccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1
",0.9237,0.8703046993200001,3.139322958820196
"CCOCC1CCN(C(=O)C(C)(C)c2cccc(Cl)c2)CC1
",3.8927,0.795428015273,2.286760683794576
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",1.5549,0.618739915062,3.5798909362425015
"CC(C)=CCC[C@H](C)[NH2+]C1CCN([C@H](C)c2ccncc2)CC1
",3.3053,0.769234258772,4.125052042822362
"CC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(C2CCC(C)CC2)C1
",3.2549,0.84035940203,2.5996281532498475
"O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccccc1
",4.2416,0.601419719025,2.419069597733557
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",1.1843,0.725864389473,3.543535136558176
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",3.2099,0.797504177043,2.553982755649539
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",0.7730199999999999,0.874334930757,2.656313004348874
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)CCCc1ccc2c(c1)CC(=O)N2
",3.9311,0.822698999138,3.2728000590712565
"CS(=O)(=O)c1cc(C(=O)Oc2cccc(Cl)c2)ccc1Cl
",3.6161,0.613669944657,1.8942849159787285
"Cc1nc(C)c(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)s1
",3.10794,0.789599796178,2.540594472194446
"O=C(C[C@H](c1ccccc1)N1CCOCC1)N1CCc2[nH]c3ccccc3c2C1
",3.5162,0.7257984046520001,2.7915014450344997
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",1.962,0.91288323829,4.137969237217055
"CCS[C@H]1CCCC[C@H]1NC(=O)c1occc1Br
",3.8362,0.882448461045,3.5450303759657453
"CN1CC[C@@]2(CCC1=O)CN(C(=O)CCN(C)S(C)(=O)=O)CCN2C
",-0.5770000000000001,0.6849764461300001,3.7980142092438327
"Cc1ccc(Br)cc1NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
",3.90822,0.7974738144760001,3.8893804092071775
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",2.2172400000000003,0.807674490272,2.2247822371416657
"COC(=O)C1CC[NH+]([C@@H](C)c2nc(C)no2)CC1
",-0.09308,0.786614414861,4.39101234306512
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",2.184,0.61484724639,3.863213850789707
"Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1cccc2cccnc12
",3.84772,0.53061459688,4.181569628754009
"O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N[C@@H]1CCOc2ccccc21
",2.9397,0.700027553901,2.7237440122839924
"Cc1ccc(/C=N\N=C2/NC(=O)CS2)cc1
",1.54792,0.6278535948439999,2.9497130238433162
"CC(C)CC1=C[C@@H](CN2CCN3NC(C(=O)NC4CC4)=C[C@@H]3C2)N=N1
",1.4177,0.772214778101,4.647050329927161
"CCC[NH2+][C@@H](Cc1cnn(C)c1)[C@@H]1CSCCS1
",1.1532,0.862663284144,4.890202547911446
"CCS(=O)(=O)N1CCN(CCn2cc[nH+]c2C(C)C)CC1
",0.3929,0.7796489480869999,3.4490139122093577
"CS(=O)(=O)N1CCN(C(=O)CSc2ccc(F)c(Cl)c2)CC1
",1.675,0.766811170245,2.1609233571867565
"Cc1cccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)c1
",4.53832,0.605066590429,2.0178608976355044
"CC(C)CC1([C@@H](O)[C@@H](C[NH3+])c2ccc(Cl)cc2)CCCC1
",3.6329,0.8063125542139999,3.919435384261517
"CCC(=O)N1CCC([NH+](C)CC(C)(C)c2ccc(C)cc2)CC1
",2.18832,0.887228566481,3.6619878988382473
"CC(=O)c1ccc(NC(=O)N2CCC[C@@H]2CN2C[C@H](C)O[C@H](C)C2)cc1C
",3.30312,0.8084762569339999,3.304147488292124
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",4.4584199999999985,0.829807744402,2.3289403238877533
"CN(C)c1ccc(CN(C(=O)Cc2coc3ccc4ccccc4c23)[C@@H]2CCS(=O)(=O)C2)cc1
",4.4104,0.394666751379,3.0285931244843263
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",2.52216,0.606103668703,3.282122379950728
"CC(C)c1ocnc1C(=O)NCC1CC[NH+](CCN(C)C)CC1
",0.3843,0.778380600096,4.00620347489691
"CNS(=O)(=O)c1cc(Cl)ccc1[S@@](=O)c1ccccc1C(=O)[O-]
",0.7783,0.848588124541,3.386674357540836
"Cc1ccc(-c2csc(N/N=C3/CCCCCN3)n2)cc1
",4.00752,0.812260930687,2.714630469067407
"CCN(Cc1cccc(C)c1)C(=O)N[C@@H](C)C(C)C
",3.57102,0.84305129057,2.468270566480076
"CN(C)S(=O)(=O)N1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2F)CC1
",-0.1242,0.712582425115,2.8360888852336714
"CCN(C(=O)CN1[C@@H](C)COC[C@H]1C)c1ccccc1
",2.1487,0.847468016876,3.128475444783498
"COC(=O)c1ccc(Cl)c(NC(=O)C(=O)NCCC2CCCCC2)c1
",3.1517,0.6103806395170001,2.0549362911216966
"O=C([O-])[C@H](O)Cc1ccc(O)cc1
",-0.9545,0.660502012267,2.9867437000490646
"O=C1CN(C(=O)c2ccc(CNC3Cc4ccccc4C3)cc2)CCN1
",1.5156,0.888103888841,2.2261772627430108
"C=CCN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12
",5.1423,0.343853312922,4.221380403470654
"C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH3+]
",1.2394,0.782953033061,4.7341195166990016
"COc1ccc([C@H]2[NH+]=C3CCCCN3C2=[NH2+])cc1
",-1.1275,0.7295648830120001,4.135253112295889
"Cc1cc(F)cc2[nH]c(C(=O)N3CC[C@@H](C)[C@H](O)C3)cc12
",2.45832,0.846921389532,3.1744168166222586
"Cc1nc(-c2ccccc2)sc1C(=O)NCCc1cccc2cccnc12
",4.63922,0.529862208406,2.0894324856939117
"CC(C)[C@@H](SC[C@H](C)CO)C(=O)NC1CCCCCC1
",3.2116,0.699146601574,3.276369001227054
"C[C@H]1CCCC[NH+]1Cc1ccccc1CNc1ccc2nnc(C(F)(F)F)n2n1
",2.7125,0.682238684627,4.210716037880053
"C[C@@H](CNC(=O)NNC(=O)c1ccccc1Cl)N(C)c1ccccc1
",2.8089,0.7130943366429999,2.574800021381716
"CN1CC(=O)N(CCC(=O)N2CC[NH2+]CC2)CC1=O
",-2.9173,0.622671509029,3.679376955135548
"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCC(n3ccnn3)CC1)C2=O
",1.43472,0.7738864599490001,3.0324389517857195
"COCCN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1=O
",0.4441,0.800321641374,2.2658102802636813
"O=C(Nc1ccc(N2CCCC2)nc1)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.0538,0.681835923882,4.324874497699138
"CC(C)C[C@@H]([NH3+])c1nc2ccccc2n1C(C)C
",2.9463,0.877249365856,3.282440945890864
"CNC(=O)c1cccc(CCNCc2cc(OC)c3c(c2)OCO3)c1
",2.1158,0.7574698353229999,2.1659204669458716
"CCOC(=O)c1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1
",3.2927800000000005,0.755306297471,2.7402429510021222
"C[C@H]([NH2+][C@@H]1CCCc2cc(F)ccc21)c1cnn(C)c1
",2.2612,0.917053419309,4.0655889496996345
"CN(C[C@H]1CCC[NH+]1C)C(=O)COc1ccc(C#N)cc1
",0.07257999999999999,0.856996972317,4.061719464646357
"COc1ccc(-c2cc(C)nc(S[C@@H]3CCS(=O)(=O)C3)n2)cc1
",2.73982,0.785829817185,2.870847577621003
"CCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H]([NH3+])c1c(C)n[nH]c1C
",1.41614,0.626000058462,3.6082075603830175
"Cc1cc(NC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)no1
",1.77842,0.747059253956,2.593988874079045
"CCOc1ccc(NC(=O)[C@H](C)S(=O)(=O)c2ccc(C)cc2)cc1
",3.19462,0.857981381188,2.2825813294548323
"C[NH2+][C@@H]1c2cc(OC)ccc2C[C@@H]1CO
",0.0941,0.7594098666689999,3.994596614349823
"C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)C1CCC(F)(F)CC1
",3.6071,0.899251648979,2.9782318127215
"O=C(NC1CCCCCCC1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
",3.2753,0.6497413868990001,2.367037774638181
"CC1(C)Cc2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c(O)c2O1
",3.9593,0.684220641939,3.0440679232743286
"C[C@H]1CN(S(=O)(=O)N(C)Cc2cccc3ccccc23)C[C@@H](C)O1
",2.6256,0.85067521109,2.9680872623044987
"C[C@H](CN(C(=O)c1ccoc1)c1ccccc1)NC(=O)c1ccoc1
",3.3379,0.7340961841779999,2.977761999403693
"Cn1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1=O
",1.0865,0.929507567705,2.150670609934009
"CCN(C(=O)c1ccc(-n2nc(C)nc2C)cc1)C1CCCCC1
",3.67894,0.837568451758,2.260722170505856
"Fc1ccc2c(c1)[C@@H]([NH2+]Cc1ccc(-n3ccnc3)nc1)CC2
",2.1573,0.805359914137,3.7335978212687575
"CC[C@H](C)[C@H]1CN(Cc2cccc(C)n2)[C@H](C2CC2)C[NH2+]1
",1.96232,0.90320445344,4.358111300732426
"CCNC(=O)C[NH+](CC)[C@H]1CCC[C@H]([NH3+])C1
",-1.4196,0.5632102297689999,5.528831190613623
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2cc3c(C)c(C)ccc3[nH]2)CC1
",0.56914,0.619846373629,3.999757217917266
"COc1ccc(C(=O)NCc2ccccc2OC)c(OC)c1
",2.6424,0.8878343977040001,1.6253913472611983
"O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C1CC1)Nc1ccc(Br)cn1
",4.0765,0.299566459382,2.3651566663617505
"c1ccc([C@H]2C[C@@H]2C[NH+]2CCN(C[C@@H]3C[C@@H]3c3ccccc3)CC2)cc1
",2.7943,0.839069995722,4.319366063514716
"CS(=O)(=O)c1ccccc1NC(=O)NNc1ccccc1Cl
",2.8921,0.7412961624269999,2.046681995269985
"Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)c1Cl
",3.3705199999999995,0.7974612037600001,2.998835104533878
"C[C@H]1CCCCN1C(=O)C(=O)NCC[NH3+]
",-1.2545,0.594372699166,3.512101855764551
"COc1cccc([C@@H](C)CC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1
",4.422,0.740032728713,2.307405637306095
"Cc1ccsc1CNC(=O)C[S@](=O)Cc1ccc(F)c(F)c1
",2.89982,0.8693356856829999,2.9899484962019542
"CC1=[N+](Cc2cccnc2)[C@H](C)[C@H](C2[NH+]=c3ccccc3=[NH+]2)C1
",-2.0963,0.666107658683,5.09611317503114
"CN1CCO[C@H]([C@H]([NH3+])Cc2cc(Br)ccc2F)C1
",1.0718,0.917827112157,3.890243009449908
"CCc1cnc(NC(=O)c2cccc(Br)c2C)s1
",4.02872,0.892390633075,2.1538283490688386
"CC(C)[C@@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1cccc(Cl)c1
",1.1438,0.874021817607,4.041503417684473
"C[C@H](C(=O)Nc1cccc2ccccc12)n1nnc(-c2ccc(Br)cc2)n1
",4.4555,0.504620007711,2.5648189735857816
"O=C(CCSCc1ccccn1)Nc1ccc2c(c1)COC2
",3.3738,0.814644985515,2.3320121145832062
"CCN(CCOC)C(=O)c1csc(C#CCN)c1
",1.1668,0.8240951596100001,2.816884656761145
"O=C1c2ccccc2OC[C@H]1c1ccccc1
",3.0455,0.7353498411220001,2.3490767296829915
"CC(C)(C)Oc1cc(C(=O)NNC(=S)Nc2cccc(Cl)c2)ccn1
",3.5437,0.5467027417270001,2.328748226143197
"Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)cc1
",3.0209200000000003,0.7686152203959999,2.4619435438689496
"O=C(NCCc1n[nH]c(-c2ccccc2)n1)c1cccc(F)c1
",2.5833,0.758823227435,2.0805092333641912
"CC[C@@H](C)[C@H](C)Nc1nc2ccc(C)cc2s1
",4.451219999999998,0.826929398723,2.9243290720088613
"CC(C)OCC[NH+]1CCN(CC2=Cc3cc(Cl)ccc3OC2)CC1
",1.7413,0.851636051891,3.775529793956573
"O=C(C[C@@H](O)c1cccc(F)c1)NCCc1cccc([N+](=O)[O-])c1
",2.5163,0.600911628894,2.5199489633135097
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",3.75364,0.652700397407,3.3642795513213004
"O=C(Cc1ccccc1)OCCN1CCN(c2ncccc2Cl)CC1
",2.6429,0.739314815606,1.9893570317509308
"CS(=O)(=O)c1cccc(OCCOc2ccc(C=O)cc2Cl)c1
",3.0138,0.558344725216,2.051663090281528
"COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21
",4.4685,0.428680092626,3.9145480435796167
"N#Cc1cccnc1N1C[C@@H]2CC[C@H](C1)[NH+](CC1CCC1)C2
",1.23688,0.923568476061,5.322425034406545
"Cc1cc(C)c2c(C(=O)[O-])cc(-c3ccco3)nc2c1
",2.47514,0.713747357042,2.6980160701167115
"CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c1
",4.2783,0.325093132486,2.6935566387751506
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",2.7361,0.442694264097,2.541572476130717
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",0.4681,0.8284471291969999,4.372010892910426
"CC1(C)O[C@H]2[C@H](CO)O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O1
",0.9054,0.813854826561,3.5534252137627806
"O=C(NCC1(O)CCCCC1)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",2.162,0.7282912775470001,2.8136312301729234
"O=[N+]([O-])c1cn(C[C@H](O)COc2c(Cl)cccc2Cl)cn1
",2.5380000000000003,0.647239841998,3.046948813367443
"CC(C)c1csc([C@H](C#N)C(=O)CCN2C(=O)CCC2=O)n1
",1.98188,0.751662511716,3.2717841204138063
"COc1c(F)cc(NC(=O)N2CCOC[C@H]2C2CC2)cc1F
",2.6161,0.930424538636,2.9492657723684115
"O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCO2
",3.202,0.389529258711,2.269370574369642
"Cc1ccc(-c2noc(C[NH+]3CCC(c4nnc5ccccn45)CC3)n2)cc1
",2.05022,0.593698655941,3.395715236970356
"COc1ccc(C2=C[C@H](N3C(=O)Nc4ccccc4N3O)N=N2)cc1OC
",3.4949,0.84241886157,3.5702362255645728
"C[C@H]1C[C@H]1[C@H](NC(=O)NCc1ccncc1)c1ccc(Cl)cc1
",3.9315,0.843444565862,3.0823262698421363
"O=C(CNc1cccc(-c2ccc(Cl)c(Cl)c2)c1)N[C@@H]1CCS(=O)(=O)C1
",3.3756,0.7731929548309999,2.650407797474694
"C[C@@H](CC(=O)Nc1cc(C#N)ccc1Cl)CC(C)(C)C
",4.61258,0.841634088219,2.6454679229145697
"CC(C)=CCC[C@@]1(C)OC(=O)N(Cc2ccccn2)[C@]1(C)O
",3.2474,0.834592507306,3.617067402183213
"COc1ccccc1NC1=NN(c2ccccc2)C(=O)C1
",2.8575,0.933876597843,2.1261281097133797
"CC(C)(C)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)n1cncn1
",2.7996,0.488561559136,2.79721181872522
"O=C(NCc1cccc(Cl)c1)[C@H]1c2ccccc2CCN1C(=O)C1CC1
",3.4922,0.877564262736,2.5673703982208576
"COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1cccc(Cl)c1
",4.2127,0.830795863487,1.830741970776032
"CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2c(C)noc2C(C)C)cc1
",3.2488200000000003,0.7400480441349999,2.6351982635266107
"Cc1ccc(C(=O)N2C[C@@H](C)CCC[C@@H]2C)cc1S(N)(=O)=O
",2.29312,0.907653104559,2.8737261896669146
"CN(C)C(=O)C[NH+](C)Cc1ccccc1
",-0.2105,0.7498154949250001,3.6796605799671767
"Cc1nn(CC(=O)N[C@@H](C)CCCO)c(C)c1N
",0.35934,0.6982478245389999,2.79450407383435
"CC[C@@H]1CC[C@H]([NH+]2CCc3nn(C)c(=O)cc3C2)C1
",0.3,0.851887419927,4.9791602135683615
"O=C(NCC(C1CC1)C1CC1)N1CCO[C@H](c2ccc(F)c(F)c2)C1
",3.4839,0.863775037968,3.048172329074024
"C[C@@H]1CC(C)(C)C[C@@](CO)([NH2+]CC(=O)NC(=O)Nc2ccccc2)C1
",1.4754,0.655339385532,3.9569689601028646
"CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c(OCC)c1
",5.40038,0.461444366852,2.5549185950724085
"C[C@@H](CC#N)Sc1ccccc1N[C@@H]1CCN(CC(F)(F)F)C1=O
",3.655980000000001,0.76873076829,3.5566314643710903
"O=C(N[C@@H](CO)c1ccccc1F)c1cc(=O)[nH]c2cc(F)ccc12
",2.2697,0.6803849229410001,2.6962387027003967
"Cc1cccc(NC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)c1
",2.79272,0.81477022071,4.5234721624228245
"CCOC[C@H]1CCN(C(=O)COc2ccccc2Cl)C1
",2.6038,0.80774000489,2.4402496355415657
"CC[NH+](CC)[C@H](C)CNC(=O)c1ccc(F)cc1I
",1.4733,0.7289194235490001,3.851460611728944
"Cc1c(C(=O)N2CCc3c(sc(N)c3C#N)C2)cnn1CCC(C)C
",2.9515,0.902525864536,2.777512105741861
"CCS(=O)(=O)C[C@@H](C)[NH+](C)C[C@@H](C)c1cccc(Br)c1
",1.8905,0.808652738819,4.351211922716367
"O=C1NCCN(C(=O)CCc2ccc(Cl)cc2)[C@H]1Cc1cccc(-c2cccnc2)c1
",3.9043,0.619651177611,2.7459083129832944
"CC[C@H](C)c1ccccc1OC(=O)c1ccc(CNC(C)=O)cc1
",4.0554,0.62007206514,2.3312610184225804
"Cc1cc(Cl)ncc1NC(=O)C(=O)N[C@@H](C)c1ccc(Cl)s1
",3.5742199999999995,0.634989052368,2.9210864281061166
"CC[C@@H]([NH2+][C@H]1CC(=O)N(CC(F)(F)F)C1)c1cc(C)ccc1OC
",2.18132,0.861701199603,4.110300813483516
"C[C@@H](O)CNC(=O)[C@H]1NC(C2=C[C@H]3N=CC=C3C=C2)=NO1
",-0.3816,0.68101696588,5.052710531501655
"CCN(Cc1ccc(N(C)C)cc1)C(=O)N[C@@H]1CCC[C@@H]([S@@](=O)CC)C1
",3.3639,0.7752454644239999,3.5789414005331466
"CCc1nc(CS(=O)(=O)Cc2ccc(F)c(Br)c2)cs1
",3.7221,0.774260466526,2.4954013897970317
"O=C([O-])CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)[O-]
",-1.3304,0.655199167622,3.432484141140709
"CCC[C@@H]1CCC(=O)[C@@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1
",4.0742,0.755905159896,4.807506511571808
"NC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(-n2cccn2)c1
",2.3901,0.712008265799,2.097297797155969
"O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)N[C@H]1CC=CCC1
",2.379,0.78905259442,2.6864331532498475
"C[C@@H]1CCN(C(=O)CN2CCOCC2)c2ccccc2S1
",2.2361,0.8408253659110001,2.7311625803805324
"Cc1cc(NC(=O)[C@H](C)[NH+]2CCC[C@H](Cn3cncn3)C2)on1
",-0.10338,0.8276196481999999,4.728845914812551
"Fc1ccc(-n2c(=S)[nH]c3cnccc32)c(F)c1
",3.3612900000000003,0.669984590741,2.4056986839104666
"CC[C@H](C)[C@@](C)([NH3+])[C@@H]1CCOC2(CCOCC2)C1
",2.0089,0.8435709125480001,4.992467100288452
"O=S(=O)(c1ccc(NCc2ccccn2)nn1)C1CCCCC1
",2.5901,0.903341093281,2.5366552723997806
"FC(F)(F)c1cccc(-c2noc(CCCl)n2)c1
",3.5367,0.786185237272,2.1881031182996065
"COc1ccc([C@@H](CNS(=O)(=O)c2cc(Br)ccc2F)N2CCOCC2)cc1
",2.9486,0.663990052895,2.6657034101292467
"COc1ccc(NC(=O)[C@H](C)Nc2ccccc2OC)c(OC)c1
",3.1515,0.8048180544429999,2.213818768135553
"CCCn1ccc2ccc(NC(=O)C(=O)N[C@@H]3CC[NH+](CC4CC4)C3)cc21
",1.1732,0.6778190345730001,4.138362384456853
"O=C(NCc1ncc[nH]1)Nc1cc(F)c(I)c(F)c1
",2.6142,0.566235140444,2.562154313626113
"Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)o1
",5.13354,0.481527092113,2.802795230966637
"CCOCCN(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)nc1
",1.5338,0.666080499988,2.478067555361463
"CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O
",2.7215,0.721996599023,2.9667267694281763
"CN(CC[NH+]1CCCC1)[C@@H](C(=O)Nc1ccccc1)c1ccccc1
",1.9769,0.814253140353,3.529460734914757
"Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1C(=O)[O-]
",-0.8146800000000001,0.767309885294,3.3547136753772246
"CCSc1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)s1
",3.77264,0.583841856689,2.6036818187252195
"CC(C)n1nccc1NC(=O)N[C@@H]1CCOc2ccccc21
",3.1093,0.903152034893,2.7995099445896314
"CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(O)c(O)c1
",1.8819,0.30090368329,2.9829754623045623
"N#Cc1nncn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1
",2.26688,0.736151176786,2.660431843979751
"O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CC[NH+](Cc4cccs4)CC3)ccc2o1
",3.2195,0.379830122119,3.4596017401604997
"C[C@@]1([C@@H]([NH3+])Cc2c(F)cccc2Cl)CCCO1
",2.2012,0.8893206138959999,3.9802662242183535
"Cc1cc(C)n2nc(C)c(C(=O)N[C@H](C)c3cc(C)sc3C)c2n1
",3.8239,0.762537156304,3.0229467624833424
"CCCn1cc(NC(=O)Cc2c(C)nn(C)c2C)cn1
",1.82464,0.911152403339,2.293766145041788
"CCNC(=O)NC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C(C)C
",0.9792,0.7336885891130001,2.4416325070796536
"O=C(c1ccn(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
",3.8052,0.816804755286,2.0782682358167843
"CCOc1ccccc1C(=O)NCC(=O)NCc1nc(C)sc1C
",2.2048400000000004,0.806890176229,2.2117333780428314
"CC1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2C(=O)N(C)C)CC1
",2.2388,0.8326449511859999,2.188619076179366
"Cc1ccc([C@@H](C)CN[C@@H](C)c2cnc3cc(C)nn3c2C)cc1
",4.10886,0.7395036876719999,3.1401350234985284
"CC(C)c1cc(CNC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)on1
",2.9741,0.671812318693,2.536159368044773
"C[C@@H](NC(=O)C#Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1
",2.319,0.8813687225169999,2.6247904400470383
"C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NNC(=O)c1ccccc1Br
",3.1107,0.511548868055,2.493199136905876
"CCN(C(=O)CSc1ccc(F)cc1N)C1CC1
",2.5109,0.658183008502,2.2639752376088698
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)c1cnc([C@@H]2CCCO2)s1
",2.5379,0.927227434912,4.204666440113551
"Cc1ccc(O)c(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)c1
",2.80242,0.819945855123,2.6869581234300863
"CCC(CC)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCCC1
",-0.14892,0.7406234333830001,4.448316524290571
"CC(C)C[C@H](C#N)NC(=O)Cc1ccc(Cl)cc1
",2.93698,0.880968349337,2.5483574294073503
"O=C(NCc1ccc(Cl)nc1)NC[C@H](c1ccco1)[NH+]1CCCC1
",1.5472,0.6992249174349999,4.0180468639203655
"C[C@H](CC#N)N(C)C(=O)c1cccc(-c2ccoc2)c1
",3.3207800000000005,0.8389730883409999,2.882859250926181
"CC[C@@H]1CC[C@](C#N)([C@](C)(O)c2sccc2C)C1
",3.9841,0.864652031243,4.415241975993896
"CCCNc1ncc(CSc2nnc(N(C)C)s2)s1
",3.1748,0.780746678863,2.7809053537809287
"CN(Cc1sccc1Br)C[C@@H]1CCC[NH+]1C
",1.6195,0.895779696796,4.811017904960171
"Cc1cc2ncc([C@H](C)NCc3csc(-c4ccccc4)n3)c(C)n2n1
",4.3204400000000005,0.549800661979,2.911363944998405
"COC(=O)CS(=O)(=O)Cn1nc(C)c([N+](=O)[O-])c1C
",-0.04656,0.435854145452,2.8210869341053653
"Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)ccc2C)c(C)c1
",4.25948,0.478438453833,2.6809248680753264
"C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccncc2)no1
",3.925,0.7060358871920001,2.614266993999701
"O=C(NCCCn1ncc2c(Cl)cccc21)C1CCC1
",2.9961,0.8521348469159999,2.0943749047031783
"C[NH+](CCOc1ccccc1Br)CC1CCOCC1
",1.7692,0.865951763856,3.726135790667653
"COc1c(C)cccc1[C@H]1CCC[NH2+]1
",1.40192,0.760689831487,4.010251348919189
"Cc1ncsc1[C@H](C)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",4.57752,0.854758452596,3.370938223809348
"C[C@@H](CN[C@@H](C)c1nc2cc(Cl)ccc2n1C)CN1CCOCC1
",2.8456,0.8632931700149999,3.137113364823577
"Cc1ccc(OCc2nccn2C)cc1
",2.30752,0.7644680294539999,1.7829842815946133
"COCCC1(C(=O)N2C[C@H]3CC[C@@H]2C3)CCC1
",2.2041,0.752086400595,4.167033133371929
"N#Cc1cnn(CCSc2nnc([C@@H]3COc4ccccc4O3)o2)c1
",2.44258,0.6433953634,3.337957841399536
"O=c1cc(C(F)(F)F)[nH]n1-c1ccc(F)cc1
",2.3235,0.7712696144110001,2.3937154112719945
"COc1ccc(NC(=O)Cc2ccccc2)cc1Cl
",3.5298,0.905354380253,1.4444976614732354
"O=C1c2ccccc2N[C@@H](c2cnn(Cc3ccccc3)c2)N1c1ccc(F)cc1
",4.8416,0.511749857764,2.7322375931680387
"Cc1[nH]c2ccccc2c1CCNC(=S)Nc1ccccc1
",4.00542,0.615264917122,1.9441949918021424
"CCOc1ccc2nc(NC(=O)Cn3nc(C)ccc3=O)sc2c1
",2.19882,0.768926494452,2.166790270053367
"C[C@H](O)C[C@@H]1CCCCN1C(=O)NC1CC1
",1.4838,0.773138057401,3.0573051776874447
"C[NH+]1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",0.3824,0.623130833796,3.3651651116823262
"[NH3+][C@H]1CCC[C@H]1CC[S@@](=O)c1ccc(Cl)c(Cl)c1
",2.9017,0.905530162241,4.300876644753709
"Cc1ccc([C@H]2CC(=O)c3cnc(Nc4ccccc4)nc3C2)cc1
",4.441319999999998,0.738317611515,2.5671625262740823
"O=C(NCCN1CCOCC1)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1
",3.2547,0.6662713135930001,2.114932251837967
"Cc1cnc(NC(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)s1
",2.30972,0.803999107844,4.042415620926721
"CC/C(=C\c1cc(Br)cc(Br)c1OC)CO
",4.0059,0.857998617431,2.7102826435057565
"[NH3+]C1(CC[NH2+]C[C@H]2CCOC2)CCC1
",-0.8590000000000001,0.584123219947,5.160167502765343
"COc1ccc(-n2ncc(C#N)c2NC(=O)c2cc(C3CC3)nc3c2cnn3C)cc1
",3.16398,0.530448590948,2.613612969336664
"Cc1cc(C(=O)Nc2ccccc2OCC(F)(F)F)c(C)o1
",4.0898400000000015,0.8901852068389999,2.099077203340604
"Cc1cccn2cc(C[S@@](=O)[C@H](C)c3nc(-c4ccccc4)no3)nc12
",3.70262,0.523353362293,3.563405995998578
"Cc1cccc(C(=O)N[C@@H]2CCCc3c2cnn3C)c1[N+](=O)[O-]
",2.4441200000000003,0.695469788114,2.8833197669701143
"COC(=O)c1ccc(N[C@@H](C)C[C@@H]2CCCC[NH2+]2)cc1
",1.7796,0.81253912562,3.8525792331004434
"C[NH+](C)Cc1ccc(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)o1
",-0.1777,0.810895155703,4.553188796070988
"CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1
",4.1806800000000015,0.719534351963,2.926181825170445
"CCc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1
",3.3461,0.84422071435,1.7004368173679456
"CC(C)c1cccc2c1OCC[C@H]2[NH2+]Cc1ccc([N+](=O)[O-])cc1
",3.3054,0.664632047989,3.6419928884840367
"C[C@@H](C(N)=O)N1CCN(C(=O)C2CCC(c3ccccc3)CC2)CC1
",1.9784,0.913768403541,2.5214652496745487
"Clc1ncc(CSc2nncs2)s1
",2.9403,0.777291251883,3.035059183207207
"CNC(=O)[C@@H](C)NC(=O)c1cccc(C(F)(F)F)c1F
",1.7088,0.839816664745,2.6133904639439334
"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)C2CC2)cc1
",2.7072,0.470292967331,1.9813106275037031
"O=C(c1cnc2ccoc2c1)N1CCC[C@H](C(=O)N2CCCC2)C1
",2.3024,0.850109227594,2.7926306001841006
"C[NH2+][C@H](c1ccc(F)cc1)[C@@H](C)OC
",1.0949,0.77996080337,3.925891391822198
"COc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1Cl
",3.4486,0.711758663167,2.821058904783253
"Cc1ccc2ncc(C(=O)/N=c3\[nH]c4cc(Cl)ccc4n3C)n2c1
",2.85702,0.574855125562,3.0690830302343626
"C[C@H]1CCN(C(=O)c2ccnc(-n3cncn3)c2)[C@@H](c2ccco2)C1
",2.8687,0.728680923014,3.3659957342816345
"C/C(=C/C(=O)NC1(C(N)=O)CCCCC1)c1cccc(C(F)(F)F)c1
",3.4131,0.7970546371160001,2.6118392452264168
"Cc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)noc2C)o1
",3.05206,0.859685426615,3.233663648949788
"CC1(C)CCCC[C@H]1NC(=O)c1ccc(/C(N)=N/O)cn1
",1.8747,0.344395094133,3.072585683393969
"O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)NCCN1CCOCC1
",0.1482,0.7638444412450001,2.4258630793718563
"COc1cc(Cl)c2c(c1)[C@@H](Br)CC2(C)C
",4.4659,0.663312342767,3.3396223435694288
"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)C1=Cc2ccccc2OC1
",2.8856,0.559772509966,2.5636185438689503
"CCNc1nnc(SCC(=O)N2CCC[C@H](C(F)(F)F)C2)s1
",2.8629,0.818053319656,2.986566402885435
"C[C@@]1(c2ccccc2)C[NH+]=C(N)N1C[C@@H]1CCCO1
",-0.2083,0.816806122499,4.022061310199295
"Cc1c(NC(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)cc2)cnn1CCO
",2.44142,0.748533951365,3.1279634886158534
"COc1ccc(C(=O)Nc2cc(-n3cnnn3)ccc2N2CCCCC2)cc1
",2.9135,0.728497504166,2.1316154245876153
"Cc1sc2nc(C[NH+]3CCN(CC(=O)NCCC4=CCCCC4)CC3)[nH]c(=O)c2c1C
",1.30864,0.5689722027340001,3.6113699093068057
"NC(=O)NCc1ccc(NC(=O)c2cc(F)ccc2F)cc1
",2.3854,0.8104212208849999,1.7865536220039075
"CCC(CC)([C@H](O)c1ccc(C)s1)[NH+](C)C
",1.79322,0.814079032281,4.43742187593802
"Cc1ccccc1-c1nc2ccccc2n1C[C@@H](C)O
",3.39252,0.7732049758339999,2.378342752950472
"CCc1nc(NC(=O)CCc2nncn2-c2ccccc2)sc1C
",3.1659200000000003,0.7367535115999999,2.416491666866273
"CCN(C[C@H](C)C#N)C(=O)C[NH+]1CCC[C@@H]1C(=O)N1CCOCC1
",-1.09932,0.7024787502050001,4.657815983716222
"C[C@H]([NH3+])c1ccccc1N(C)CCc1cccs1
",2.7299,0.8768551938150001,3.2268171394452096
"C[C@@H](C(=O)N1CCc2ccccc21)n1c(=O)oc2ccccc21
",2.7448,0.727391959569,2.658978508228857
"C[C@H](NC[C@H]1CCC[NH2+]C1)c1cnccn1
",0.1006,0.778372370799,4.438977250295689
"COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1
",3.8811,0.637668864948,3.041765432570017
"COc1ccc(C)cc1-n1nnnc1SCC1=NC(=O)[C@@H]2SC=CC2=N1
",2.08022,0.7292650698370001,3.8252654834599418
"COc1ncccc1C[NH+]1CCC[C@H]1C(=O)[O-]
",-1.6126,0.7238507714810001,4.854035434529318
"CN(C[C@@H]1CCC[NH+]1C)C(=O)c1csc(C#CCCO)c1
",0.2311,0.8015884842290001,4.798980220839316
"CC[C@H]([NH2+]C)c1ccn(CCC(C)(C)O)c1
",1.2934,0.7610886683670001,4.420314515856241
"CC[NH+]1CCN(c2nc3ncn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3s2)CC1
",0.0657,0.565081895002,3.3935157863005685
"CC[NH2+][C@@H](Cc1nc([C@H]2CSCCS2)no1)C(C)C
",1.7411,0.873875017746,4.914855296213281
"Cc1csc([C@@H](C#N)C(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)n1
",3.3343,0.8234031784829999,3.3294636113286096
"FC(F)c1nnc2ccc(N3CC[C@H](C[NH+]4CCCCC4)C3)nn12
",0.957,0.915974370387,4.316010160623662
"CCOC(=O)c1ccc2c(c1)nnn2C
",1.145,0.698588954405,2.043538613309412
"CCOC(=O)C1(NC(=O)c2cc3c(s2)CCCCC3)CC[NH+](C)CC1
",1.3572,0.632424313132,3.5146336847140205
"N#CCCCOc1cccc(NC(=O)Cc2ccc(F)cc2F)c1
",3.82858,0.760522511277,2.0411303153022367
"Cc1ccccc1[C@H]1C[C@@H](C)N([C@@H](C)c2nc3ccccc3c(=O)[nH]2)C1
",4.17052,0.7433090791979999,3.456858916125663
"COc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
",2.5745,0.806309472129,2.3025147522323888
"CC(C)[C@@H](CS)CN1CCN(C)c2ccccc21
",3.1448,0.823370779297,3.0703108046035807
"O[C@@H](Cc1ccc(F)c(Br)c1)c1cc(Cl)cs1
",4.5792,0.83189393061,3.0133100782918296
"CCn1nc(C(C)C)cc1C(=O)NC[C@@H](c1ccccc1)[NH+]1CCC(C)CC1
",2.8123,0.7674220006899999,3.9228605668965306
"Cc1cc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)nc(N2CCOCC2)n1
",1.6590200000000002,0.7295210360690001,2.6916209959178645
"Cc1nccn1-c1ncccc1NC(=O)[C@@H]1COc2ccccc2C1
",2.76552,0.795026722978,2.8261671627335136
"Cc1ccc(CNC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1
",2.5874200000000003,0.7153693294619999,1.8333203651754832
"Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1
",3.76714,0.579444278395,3.3833736523498104
"COCCN1C(=O)c2ccc(C(=O)Nc3nnc(C4CCC4)s3)cc2C1=O
",2.3003,0.76589336645,2.331761994226685
"CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CC[C@H](C)C2
",2.4807,0.506552749219,3.0037199154936616
"O=C(N/N=C\c1cccs1)C(=O)Nc1ccc(Cl)cc1
",2.4903,0.518875310099,2.059118224541235
"Cc1cc(NC(=O)C(=O)N(C)Cc2ccc(OC(F)F)cc2)n(C)n1
",1.92702,0.839373852751,2.4451010099322983
"CCc1nn(C)c(N[C@H]2CCN(c3ccccc3OC(F)F)C2)c1[N+](=O)[O-]
",3.1829,0.5771652326250001,3.111672109680457
"Cc1c(C(=O)N[C@H](c2cccc(F)c2)C(C)(C)C)oc2c1C(=O)CCC2
",4.7633199999999984,0.823172858977,3.0253592126040374
"O=[S@@](Cc1ccc(F)cc1)C[C@@H]1CCCCO1
",2.6435,0.824669217574,3.0971989941839504
"CN(C)[C@@H](CNC(=O)C(=O)NC1CCCC1)c1cccs1
",1.5258,0.818576340513,2.7071998856148927
"CCc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)s1
",3.5233800000000004,0.860724184551,3.5749503625808225
"CCOC(=O)[C@@]1(Nc2cc(C)cc(F)c2)CCCSC1
",3.37492,0.848127346694,3.217360075102004
"CCCCC[C@](C)([NH3+])c1ccc(C)c(F)c1
",3.17152,0.733423102422,3.2332934067328067
"CC[NH+]1CCN([C@@H](C)CNC(=O)[C@H](C)NC(=O)C(C)(C)C)CC1
",-0.7377,0.62915963166,4.318236794010644
"CCCOc1ccc(-c2c[nH]c(=S)[nH]2)cc1
",3.52809,0.776024340355,2.3622718867195704
"Cc1ccc(F)cc1CC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1
",2.70272,0.908674538413,3.3722749515027686
"Cc1ccc(CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)c(N(C)C)c1
",3.85266,0.688285624328,2.18614186418929
"Cc1cc(C(=O)CSc2nncn2C(C)(C)C)c(C)n1C1CC1
",3.76134,0.599630416554,2.809225877192196
"O=C([C@H]1CSc2ccccc21)N(CCCl)C1CCCC1
",3.8859,0.760982340307,3.1169899538439534
"C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2[O-])cc1OC
",2.6869,0.257134409587,3.1756252039343984
"CC[C@@H](C)NC(=O)CCNC(=O)N(C)Cc1cc(Cl)cc(Cl)c1
",3.4396,0.766198952536,2.6139942086574592
"COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1ccc(F)cc1)CC2
",3.4805,0.559192982698,3.049693992247997
"N#Cc1ccsc1C(=O)N[C@@H]1CCC[C@@H]1C(N)=O
",1.00358,0.8631378370370001,3.258008240219139
"COc1ccc(C2=Cc3cc(C)nc(=O)n3C2)cc1
",2.11452,0.8273399759550001,2.6541566358322104
"COc1cc(C)c(C)cc1S(=O)(=O)NCc1ccccn1
",2.18554,0.921951154454,2.0214515779918507
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C#N)cc2)cc1
",2.02008,0.7856659283759999,1.9769200636781792
"Cc1ccc(-c2nc(C)sc2CC(=O)N(C)CC(=O)NC(C)C)cc1
",2.95244,0.854391543192,2.322006666040896
"O=S(=O)(NCc1ccccc1F)c1cccc(F)c1
",2.4433,0.936187762948,1.7394785516522404
"CC[C@@H](N[C@H](C)c1sc(-c2ccc(F)cc2)nc1C)c1c(C)noc1C
",5.66436,0.591691903152,3.384035842152425
"COc1ccc(N[C@H]2C[NH+](Cc3ccccc3)C(C)(C)C2)cc1NC(C)=O
",2.7015,0.7315546080259999,3.7578323145267856
"CO[C@H](C)C(=O)Nc1cc(F)ccc1OC(C)C
",2.5863,0.877095588457,2.3868819584497345
"C[C@@H]1C[S@@](=O)[C@@H]2CCCC(C)(C)[C@@H]2[NH2+]1
",0.6479,0.6450655880539999,5.638972251614884
"Cc1ccc(-c2cn(CCCc3ccncc3)nn2)cc1C
",3.58974,0.7035900474760001,2.161819751417527
"Cc1ccc(C(=O)N(C2CC2)[C@H](C)c2ccco2)cc1S(=O)(=O)N1CCOCC1
",2.97472,0.7134732067280001,2.916085941158533
"C[C@@H](Nc1ccc(N2CCCCC2)cc1)C(=O)N1CCc2ccccc21
",4.0666,0.8705509417839999,2.4915639369012386
"O=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC(F)(F)F)cc2)[NH2+]1
",1.3939,0.7326517256209999,4.070283529101683
"CC1(C)CN(C(=O)Nc2nnc(C3CC3)s2)CCO1
",2.0582,0.905328704275,2.6507932105782186
"COc1cc(N)ccc1SCc1nc(C)no1
",2.26112,0.664761850465,2.3850636972251724
"CC1(C)[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC[C@]1(C)C(=O)[O-]
",0.181,0.8732858880329999,3.8319439819047143
"CCc1ccc(C[NH+]2[C@H]3CCC[C@@H]2CC(O)(Cn2nc(C(C)C)ccc2=O)C3)o1
",2.0532,0.7820790956110001,5.6859267398759945
"[O-]c1c(F)cc(C[NH+]2CC[C@@]3(CCOC3)C2)cc1F
",0.2337,0.8548289068230001,5.673209649183921
"CC[NH+](Cc1ccc(C(=O)NC)cc1)Cc1ccccc1C
",1.95962,0.84413165265,3.346949753168152
"COc1cccc2cc(C(N)=O)/c(=N/c3ccccc3C(N)=O)oc12
",1.8716,0.7593018370100001,2.448879148264554
"CN(C)C(=O)c1cc(NC(=O)N2CCCC2)ccc1F
",2.1552,0.904659330233,1.902028242943885
"COc1ccccc1[C@@H](CNC(=O)Nc1ccccc1-n1nc(C)cc1C)[NH+]1CCCC1
",3.03924,0.5292612833370001,3.6969330407400447
"COc1cc(C[NH+](C)CC(=O)Nc2ccccc2)cc(Br)c1O
",1.8167,0.721574522914,3.3900327477393466
"c1ccc([C@H](n2nnc3ccccc32)[NH+]2CCOCC2)cc1
",0.8933,0.7923412941429999,3.763673980553668
"O=C(CCNC(=O)C(=O)Nc1cccc2cccnc12)Nc1ccccc1
",2.3183,0.607374549638,1.9339093937906835
"Cc1cccc(C)c1NC(=O)CNC(=O)CC1CCCC1
",2.93844,0.866977793845,1.8907773883591583
"CC(C)c1noc(C[NH+]2[C@H]3CCCC[C@@H]3C[C@@H]2C(=O)[O-])n1
",-0.3411,0.850313157146,5.184210171416331
"COc1ccc(CN(C)Cc2nc(C(F)(F)F)cs2)c(O)c1
",3.5081,0.889405941491,2.46765028026368
"C[C@@H]1CCC[C@](O)(C2(C#N)CCCC2)C1
",3.01158,0.71033698013,4.070977933031141
"C[C@H]1CN(c2ccc(NC(=O)CCCOc3ccccc3)cc2)CCO1
",3.7094,0.748754615495,2.3482125198971886
"CNC(=O)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
",2.0549,0.903350828997,2.7624289375207987
"C#CCC[C@@H](O)[C@]1([NH+](C)C)CCC[C@H](C)C1
",0.8541,0.690777123491,5.1553292146825775
"COc1ccccc1/C=C/C(=O)Nc1ccc(C)c(NC(C)=O)c1
",3.61392,0.804576844756,1.8839639176524765
"Cn1c(=O)nc2n(-c3ccc(N4CCOCC4)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O
",1.934,0.277218107708,2.6071304659800454
"N#Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1
",2.63168,0.885653571162,1.7822214917728247
"O=C(COc1ccc2ccccc2c1)NC(=S)Nc1cc([N+](=O)[O-])ccc1F
",3.7791,0.373818475805,2.099040456055068
"CSc1ccc(CCNC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2=O)cc1
",3.2594,0.615247747619,2.6131188389692976
"CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(F)cc2)CC1=O
",3.216,0.893698809937,2.29979612724768
"Cc1ccc(NC(=O)NC(=O)CS[C@H]2N=Nc3nc4ccccc4n32)c(C)c1
",4.2880400000000005,0.660915277956,3.260621769428175
"COc1ccc(OC)c(Nc2ncnc(Nc3ccc(Br)cc3)c2N)c1
",4.3257,0.527934514678,2.121802670336841
"COc1ccc(OC)c(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1
",4.06414,0.661984662379,2.2107813464534054
"COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C12CC[NH+](Cc1ccc3nsnc3c1)CC2
",1.8305,0.6033171965959999,4.503785750239617
"CCc1onc(C)c1NC(=O)[C@@H](CC)c1ccccc1
",3.67772,0.8784166202420001,2.7686284816954125
"C[C@H]1C[C@H](c2cccc(F)c2)[NH+](CC(=O)N2CCNC2=O)C1
",0.3433,0.865328281855,4.54231858091133
"COc1ccc(-n2nc(Cl)nc2-c2ccc(Cl)cc2)cc1
",4.2497,0.6948881956730001,1.9857436204321688
"Cc1ccc(-c2ccncc2)cc1NC(=O)CCCOc1cccnc1
",4.24972,0.622825245826,2.017251554240989
"[NH3+][C@]1(CO)CC[C@@H]([NH+]2CCC[C@@H]3CCC[C@H]32)C1
",-0.6407,0.61595171298,6.133221688337217
"C[C@H](c1cccc2ccccc12)N(C)CC(C)(C)C[NH3+]
",3.1007,0.87859415232,3.2307164886884188
"COc1ccc(-n2nnnc2SC[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)cc1
",-0.59128,0.620669699254,3.7981704528757234
"COc1ccc(-c2ccc3nnc(SCc4cccc(F)c4)n3n2)cc1
",4.2313,0.475002421335,2.1401853599090046
"COC(=O)C1(NC(=O)C[C@H](C)Cc2ccc(Cl)cc2)CCC1
",3.1206,0.8076204868979999,2.7065795050291914
"CSc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1[N+](=O)[O-]
",3.2096,0.41920711894,2.3323874423738657
"CC(=O)c1ccc(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
",3.1047,0.462417667755,1.9699414430432736
"Cc1ccc(C)c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)c1
",4.03924,0.8217160932080001,2.075375111682325
"CN(CCOC(=O)CN1C(=O)CCc2ccccc21)c1ccccc1
",2.6454,0.757338196438,2.12751854386895
"CSc1ccc(C[NH+]2CCC(CC(=O)[O-])CC2)cc1
",0.3434,0.808696746329,4.111510481986056
"Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1
",4.19382,0.762498906063,1.975392417204603
"Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(CCCN1CCCC1=O)C3
",3.85662,0.536187699405,2.6715081443810487
"CCC[NH2+][C@H]1CCCCCC[C@H]1Sc1ccncc1
",3.2385,0.882201094481,4.154849252257238
"CC1(C)S[C@H](c2ccccc2O)[NH2+][C@H]1C(=O)[O-]
",-0.4019,0.7795431508339999,4.635030794061091
"Cn1nccc1CNC(=O)N1CCCC[C@@H]1CCc1ccccc1
",3.117,0.905718349034,2.68329345732696
"CC(=O)ONc1ncnc2no[n+]([O-])c12
",-0.8588,0.527192088656,3.717538613309412
"Cc1cc(C(=O)N2CCN([C@@H](C)C(=O)N3CCCCC3)CC2)ccc1F
",2.29292,0.8311960802799999,2.466938672079543
"C[C@@H]1NN(C)c2ncc(NC(=O)NCC3=NN=CC3)cc21
",1.0490000000000002,0.7847640384260001,4.087388999043835
"O=C(Nc1ccc(-n2cncn2)c(Cl)c1)C1=CCCCO1
",2.5535,0.944011932317,2.6011669495620566
"N#CCC(=O)Nc1ccc(Cl)cc1
",2.19218,0.7871880796100001,1.743551288470364
"COc1cccc(C(=O)Nc2ccccc2NC2CC[NH+](C)CC2)c1
",2.0365,0.7843860268199999,2.9048493130997186
"Cc1ccc(OC[C@H](O)CN2C(=O)NC(C)(C)C2=O)c(C)c1
",1.37354,0.814107693505,2.698251199944448
"C[C@H](OC(=O)c1ccc(SC(F)F)cc1)c1nccs1
",4.3758,0.5806443083780001,2.8946136465305763
"O=S(=O)(NCC1CC[NH+](Cc2ccco2)CC1)C1CC1
",0.1563,0.806466889967,3.8744874553104665
"CCc1nnc2n1CCN(C(=O)c1csc(-c3cnn(C)c3)n1)C2
",1.3535,0.724765261507,2.732906382585336
"CCOc1ccc(O)c(C[NH+]2CCC[C@@H]2C(=O)N2CCSCC2)c1
",0.9136,0.840587977078,4.2757184208928285
"OC1=Nc2c(ncn2-c2cccc(F)c2)[C@H](c2ccccc2F)C1
",4.2741,0.733389778715,3.263167313036468
"Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)C[C@H](C)O5)C3)cc2n1
",4.3997199999999985,0.5629662256710001,3.4700511720077785
"Cc1ccc(C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1
",5.04782,0.682407012492,2.3669361333490957
"Cc1ccc(-c2nnn(C[C@H](O)CO[C@@H](C)c3ccc(Cl)cc3)n2)cc1
",3.44062,0.6729257567489999,3.019612973129556
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCc2ccc(F)cc2C(F)(F)F)C1
",1.7093,0.7186387038400001,3.932582233601858
"c1ccc(-n2ccc(CNC3CC[NH+](C[C@H]4CCOC4)CC3)n2)cc1
",1.0457,0.8365948395139999,3.9154576917113846
"C/[NH+]=C(/NCC1(SC)CCOCC1)N1CC[C@@H](CN2CCOCC2)C1
",-0.7913,0.510450525648,4.166131546295157
"COc1ccc(CCC(=O)Oc2ccccc2F)cc1OC
",3.3811,0.594261145974,1.7732705035887424
"O=C(N/N=C/c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)C(F)(F)F)C1
",2.4189,0.646520865083,2.97312939916068
"N[C@@H](c1cncnc1)[C@H]1C[NH+]2CCN1CC2
",-1.9409,0.646459962702,5.819724519514729
"C#CCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1OCC
",3.64298,0.459509062594,2.3013498636840346
"Cc1ccc(OCC(=O)NNc2ccc(-c3ccccc3)nn2)c(C)c1
",3.28254,0.657386100933,2.0884344125405825
"O=[N+]([O-])c1ccccc1OC(=S)Cl
",2.4973,0.33023462488,2.3899962335253093
"CNC(=O)[C@H](C)[NH2+][C@@H]1CCCS[C@@H]1C
",-0.0316,0.717610533933,5.059004946154337
"CC(C)C[C@@H](C[NH3+])C(=O)Nc1cccc(-c2cnco2)c1
",2.1843,0.856958343045,3.3001485166448803
"Cc1cc(F)cc(NC2(C(N)=O)CCC(C(C)C)CC2)c1
",3.61632,0.8675197633589999,2.6688387621325753
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cc(Cl)ccc1O
",0.6461,0.879010852889,3.506681993045861
"Cc1cccc(OCCCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1C
",4.19324,0.541336791676,2.2802433988419537
"C[C@@H]1C[C@@H]1NC(=O)c1sccc1S(=O)(=O)N1CCOCC1
",0.9072,0.903568651995,3.0763645619803484
"O=C(Nc1ccc(F)cc1I)OCCO
",1.9711,0.840222936884,2.1988978467588893
"Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Nc2ccc(F)c(F)c2F)CC1
",2.2471400000000004,0.77354688213,2.413275965715293
"COc1ccc(F)cc1NC(=O)CCc1nc(-c2cccs2)no1
",3.5171,0.721207348795,2.100853539775972
"O=c1cc(C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH+]c2sccn12
",0.8663,0.7547648164849999,5.0392860919026745
"C=CCCCN(C)C(=O)c1cc(CC)ccc1O
",2.9928,0.613527676715,2.2543620507956827
"CCCC(=O)N1CCC[C@H]1C(=O)NCc1coc(-c2ccc(C)cc2)n1
",3.0573200000000003,0.8539764752240001,2.683487238137697
"C[C@@H]1C[NH2+]CC[C@@H]1[NH+]1CCC(C)(C)C1
",-0.727,0.579226771162,6.575912763033814
"CN(CCc1cccs1)c1ncc(C[NH2+]C2CC2)cc1Cl
",2.7012,0.846067699562,3.472806697355246
"O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=C/[C@@H]2CCCO2)cc1/C=C/[C@@H]1CCCO1
",3.8874,0.544503272991,3.9316928068093886
"Cc1ccccc1S(=O)(=O)/N=C(\[O-])CO[C@H]1CCCC[C@H]1C
",2.03782,0.615997043704,3.564669810758245
"COC(=O)[C@@]1(N)CC[C@H]([NH+](C)CCC(C)C)C1
",-0.0298,0.686378949123,4.969346569833119
"CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2c2ccccc2C)c1
",4.56662,0.8046795628740001,2.3531236577148067
"COC(=O)c1cc(S(=O)(=O)NCc2cc3ccccc3o2)cn1C
",2.0364,0.71603950375,2.3563884871128664
"CNc1ccc(/C=C/c2ccc(O)cc2)cc1
",3.6043,0.762330357004,1.8370650119818457
"COCc1cccc(C(=O)OC[C@H]2CC2(Cl)Cl)c1
",3.1836,0.607669068071,2.7237288579787773
"CC[NH2+]Cc1ccc(Cn2cncn2)nc1
",-0.1953,0.7808458306620001,3.466989064546368
"Cc1ccccc1[C@H]([NH2+]C[C@H](C)Cn1cc[nH+]c1)C(C)C
",2.20742,0.812668002967,5.018873571556396
"COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(C)[C@H](O)c1ccccc1
",3.35014,0.7613800619969999,2.8151960768665365
"CCOC(=O)[C@]1(NC2CC2)CC[C@@H]([NH+](C)C2CC2)C1
",0.2699,0.695156533558,4.8039166238247715
"CCOc1ccccc1[C@H](C)[C@H](C)O
",2.5696,0.796066786027,2.631195845263493
"Cc1c(S(=O)(=O)[N-]c2ccc(Cl)cn2)cc(-c2nc(-c3ccccc3)cs2)n1C
",5.56652,0.393241826772,3.2328478483504943
"Cc1c([C@H](C)[NH2+]Cc2cnn(-c3ccccc3)c2)cnn1-c1cccc(F)c1
",3.3301199999999995,0.5510208574600001,3.4451242907956967
"CCC[C@H]1CCC[C@@]2(CC1)C[NH2+][C@H](C)[C@H](C)O2
",2.4762,0.78754972957,5.1817877356867115
"Cc1nn(C)c(C)c1C[NH2+]CC1(N2CCOCC2)CCCCC1
",1.13544,0.895782233346,3.4431285841626447
"C[C@H](OC(=O)Cc1c(F)cccc1F)c1nc2ccccc2[nH]1
",3.688,0.7264440908480001,2.658230299514493
"O=C(C[n+]1cccc(-c2ccccc2)c1)c1ccccc1
",3.524,0.514314212147,1.9859096253949493
"Cc1ncsc1[C@@H](C)[NH2+]C[C@H](C)Oc1cccc(Cl)c1
",3.19682,0.876294906152,4.028114455772509
"Cn1c2c(cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)c1=O)CCCC2
",3.8511,0.6434381174830001,2.9856969403683458
"CC(C)[C@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C)Cc1ccco1
",1.9882,0.920449162951,4.9744290110512726
"O=C(CNC(=O)c1ccsc1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.8645,0.822641431874,3.1583092665688914
"O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCC(c2ccccc2)=N1
",3.9001,0.504803704619,4.8976971293196705
"O=C(NC1=CC2=CC=N[C@@H]2C=C1)[C@@H]1SNN[C@@H]1c1ccccc1
",1.8016,0.747229329553,4.659248629744678
"Cc1ccsc1[C@H](C)[NH2+]C[C@H]1CN2CCCC[C@@H]2CO1
",1.93422,0.924849855778,4.441401778078961
"N/C(=N\OCc1c(F)cccc1Cl)c1cccnc1
",2.7112,0.529226230621,2.28889509737067
"COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1
",4.17732,0.547356084669,3.803782562922047
"Cc1occc1C(=O)N[C@H](CN1CCOCC1)c1ccccc1
",2.39132,0.92093173454,2.555329181436246
"Cc1cccc(CNc2nc3sc4c(c3c(=O)n2C(C)C)CCCC4)c1
",4.83822,0.6863965699789999,2.438121797155969
"C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1ccc2c(c1)OCO2
",3.4588,0.639068071877,2.852707139266256
"C[C@H]1CN(C(=O)C2CC2)[C@@H](C)CN1C(=O)C1CC1
",1.2542,0.748603190472,2.997064086372987
"Cc1nn(C)c(Cl)c1CSc1nnnn1C(C)C
",2.24162,0.8087582258589999,2.6918468231661703
"CCN(CCC#N)C(=O)c1ccncc1/C=C/C(=O)[O-]
",0.22048,0.706935695473,3.0694402709159134
"CNC(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
",2.4049,0.724980858857,1.8718427587411492
"CC(C)C[NH+](C[C@@]1(C)CCC[NH2+]C1)C1CCCC1
",0.8334,0.7368168224770001,5.686414086372986
"CCOc1ncccc1CNC(=O)N1[C@@H](C)CCC[C@H]1C
",2.9528,0.918944629756,3.0127231152330585
"COC[C@](C)(CCO)[NH2+]Cc1c(Cl)ccc2cccnc12
",1.7391,0.825080475881,3.8270298725770817
"CCCCC1CCC(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)CC1
",5.05692,0.7430287423909999,2.1668232524574234
"CCC[C@H](C)NC(=O)[C@@H](C)[NH+]1C[C@H](C)S[C@H](C)C1
",1.0884,0.796476597182,5.139122926523113
"CCc1cnc(CN(C)C(=O)N[C@@H](Cc2ccccc2)C2CC2)s1
",3.8682,0.802729196752,2.9873284088460292
"COc1cc([C@H]2C(C#N)=C(N)OC3=c4ccccc4=[NH+]C(=O)[C@H]32)cc(OC)c1OC
",-0.81492,0.713272143829,4.163051813998384
"CC[NH+](CC)c1ccc(CN2CCS(=O)(=O)CC2)cc1
",0.4732,0.876778427382,3.537805081105724
"CCCN(CCO)C(=O)N[C@H](C)c1ccc(CC)cc1
",2.7239,0.801555972222,2.4560896355415647
"C[C@H](NC(=O)N[C@@H]1CCCc2ccccc21)C(=O)N[C@H]1CCCc2ccccc21
",3.9455,0.713535151268,3.13602436006324
"CC(=O)NCCNC(=O)N[C@H](C)c1nc(C)cs1
",0.94782,0.7067243076559999,2.7571291719505187
"CC[C@@H](C)n1ccc(C[C@]2(CC(C)C)CCC[NH2+]2)n1
",2.5387,0.84013426128,4.644930042221988
"CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1
",2.9846,0.6428080014800001,2.091221213428877
"CCc1nc(C)c([C@@H](C)[NH2+]Cc2c(CC)nn(C)c2CC)s1
",2.69682,0.8483900502249999,4.167475658875345
"CCn1nc(C)c2c(C(=O)N(C)Cc3cn(C)nc3C)cc(-c3ccc(C)cc3)nc21
",4.04916,0.4742655070970001,2.545023023817066
"O=c1ccc2ccc(OCc3nc(-c4ccc(F)cc4)no3)cc2o1
",3.5611,0.516724672318,2.1574796871776964
"C[C@H](C[NH+]1CCCCC1)NC(=O)N[C@@H](c1nccs1)C1CC1
",1.3507,0.7481414703899999,4.587750588996398
"C[C@H]1C[C@@H]([NH2+]Cc2ccn(-c3ccc(F)cc3)n2)c2ccccc2S1
",3.7004,0.753637492429,3.9445145962415915
"CCC(CC)([C@@H](O)c1ccc(F)c(F)c1F)[NH+](C)C
",1.8406,0.7934289922040001,4.192855625118915
"O=C(NCCCCN1CCOCC1)NC[C@@H]1C[C@]12CCc1ccccc12
",2.3021,0.7376932195039999,3.682717434550305
"COc1coc([C@H](O)[C@H](C)[N+](=O)[O-])cc1=O
",0.34700000000000003,0.602977434268,3.698381201663469
"Cc1ccc(F)cc1Nc1cc(Cl)ncn1
",3.32112,0.800010480195,2.1064530907329484
"CCOc1cccc([C@H](C)NC(=O)N[C@H]2CCC[C@@]2(C)CO)c1
",2.9966,0.7466523129729999,3.398708655197167
"CCc1nn(C)cc1NC(=O)C(=O)NCCc1c(C)cccc1C
",1.89674,0.828233610216,2.5220635732207874
"CNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCC2
",3.2673,0.84104045893,2.0614800890578917
"[NH3+]C[C@H]1CC[C@@H](C(=O)N[C@H](CC(=O)[O-])c2cccs2)O1
",-1.1651,0.727362480393,4.503288970197188
"CS[C@H]1CCC[C@@H](NC(=O)C=C2CCSCC2)C1
",3.2302,0.7946414317470001,4.006743376313814
"COc1ccc(O[C@@H](C)CNc2ccc(Cl)cc2)cc1
",4.228,0.829273893444,2.156707125420107
"CC[C@@H](C)Sc1ccc(N)cc1OC
",3.168,0.604765326616,2.711533859040646
"CCOC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)CC1
",0.3146,0.7466290134360001,2.805539572534787
"CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)C4CCCCC4)CC3)cc2NC1=O
",2.9879,0.7169401278290001,3.0961171210076035
"CC[C@@H](NC(=O)NNC(=O)CCc1ccccc1)c1ccc(C)c(F)c1
",3.54842,0.6756826710580001,2.5166444676538315
"CC(=O)C1=C([O-])C(=O)N(CC[NH2+]CCO)[C@@H]1c1cccc(F)c1
",-1.5319,0.630563862825,4.160757129607477
"CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)ccc1OC(=O)c1cccs1
",3.4272,0.384999564991,4.513079466322158
"CC[C@H]1CCCCN1C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1
",4.6024,0.7463246344650001,3.2161597357484513
"Cc1cscc1C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-]
",-0.48428,0.841333236031,4.903888371805302
"COC(=O)/C([O-])=C/C(=O)c1ccc(OC(F)F)cc1
",0.8879,0.349101058014,2.7173023371896754
"Cc1nsc(N2CC[NH+]([C@@H]3CCC[C@H](C4CC4)C3)CC2)n1
",1.52022,0.92782323506,4.735197388001135
"COCc1cccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1
",4.8117,0.6881621287209999,2.5792884308283632
"Cn1cc(CNC[C@H](c2ccccc2)[NH+]2CCCC2)c(-c2cccs2)n1
",2.6582,0.6707437571029999,3.943278014928474
"Cc1ccc(NC(=O)C[NH2+]CCc2ccccc2)cc1C
",2.0480400000000003,0.786740190644,2.6338797742783235
"Cc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccsc2)C3)cc1
",3.89502,0.6942704377140001,2.44411593586052
"[NH3+][C@H]1CCC[C@H](Oc2cccc(F)c2)C1
",1.7576,0.7989232487700001,3.586967915142054
"Cc1nc(C)c(CCC(=O)N2CCC[C@@H]2c2ccsc2)c(=O)[nH]1
",2.74454,0.931700255798,3.123573968153547
"N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)C[C@@H]3CCCC[C@]31N=2
",2.40408,0.834932376238,4.845954320357387
"CCN(C1CC[NH+](CCC(=O)Nc2ccc(C#N)cc2)CC1)S(C)(=O)=O
",0.21568,0.725849120026,3.510569874079044
"CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)N(CCCc2ccccc2)C1=S
",3.0755,0.7401706776800001,2.5644426191709666
"Oc1ccc(/C=N/Nc2ccc3ccccc3n2)c(O)c1
",3.092,0.502005635098,2.24906152711565
"CC(C)NC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
",2.1552,0.892062928883,2.7003791776133497
"CCOC(=O)C1=NN(c2ccc(OC(F)(F)F)cc2)[C@@](C)(C(=O)[O-])C1
",1.223,0.743335862183,3.4579566033072537
"CC(C)n1cc(NC(=O)NCCN2CCOCC2)cn1
",0.9177,0.854199808143,2.29394413547241
"CCCc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)cs1
",3.7395,0.831423390939,1.9481591354256496
"Cc1cc(C(=O)N2CCC[C@H](n3cc[nH+]c3C)C2)c2c(C)noc2n1
",2.24096,0.718315366734,3.829967741548872
"O=C(Cn1cnc([N+](=O)[O-])c1)NC(=O)NCCc1cccs1
",0.9213,0.6139904260760001,2.6063913472611984
"COc1ccc(S(=O)(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1
",1.1805,0.815543550089,2.3798400466903957
"COc1ccc([C@H](NC(=O)N2CCC(C(=O)N(C)C)CC2)C(C)C)cc1
",2.9021,0.869816324551,2.599276005670127
"CC(=O)c1ccc(NC(=O)N2CCC(c3ccc(O)cc3)CC2)cc1C
",4.31472,0.775102066452,2.080741185986316
"Cc1ccc(-c2cc3n(n2)CCC(=O)N3CC(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1
",3.64094,0.584491569499,3.075119056284484
"CCn1c(SCC(=O)c2cccc(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
",1.4372,0.473764277836,2.3159579784700384
"CCn1cc[nH+]c1CN(C)C(=O)CN1C[C@@H](Cc2ccccc2)CC1=O
",1.3717,0.761255133235,3.786758132108592
"COC(=O)[C@H](NC(=O)COc1ccc(F)cc1Cl)C(C)C
",2.1717,0.819371616822,2.354259328714166
"Cc1cccc(Nc2ncnc(N3CCCC[C@H]3C)c2[N+](=O)[O-])c1
",3.81562,0.65780912498,2.758044245950101
"COc1ccc2c(c1)[C@@H](N[C@@H]1CCN(C)C1=O)CCO2
",1.3391,0.914864652364,3.1810990711571234
"c1ccc(-c2csc3nc(-c4cccnc4)nc(NC4CC4)c23)cc1
",4.9946,0.542538606022,2.2542077850331914
"O=C(Cn1ccc2ccc(Br)cc21)NC[C@@H]1CCC[NH+]2CCCC[C@H]12
",2.3674,0.806337760029,4.458408484443178
"O=Cc1ccc(/C=C\c2ccccc2)cc1
",3.6695,0.540306335291,1.7238584589817199
"C#CC(=O)c1cc(C(F)(F)F)ccc1F
",2.6604,0.303887741181,2.573927201644153
"COC(C)(C)c1noc([C@@]2(C)CCC[NH2+]2)n1
",0.5235,0.8321006895190001,4.856974273540418
"O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCCSCC1
",2.5431,0.929886718181,2.927103591567654
"C=C(C)[C@@H]1CC=C(C)[C@@H](O)C1
",2.2797,0.572505749098,3.771600057686257
"CCCCc1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1
",3.98952,0.84656635607,2.06705238944482
"COCCCNC(=O)Nc1cccc(C)c1
",2.15302,0.7525111978389999,1.6285207830406403
"Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C(=O)C[NH+](C)C1CC1
",0.7225199999999999,0.905637811033,4.371704628991378
"Cc1nnc(SCc2nc(-c3cccs3)n[nH]2)n1[C@@H]1CCC[C@H](C)C1
",4.47662,0.637892415924,3.480344100983425
"COc1ccc(C2=NN/C(=N\c3cc(C)ccc3F)SC2)cc1OC
",3.87952,0.870936038512,2.849667270846197
"CC[C@@H](S[C@@H]1[NH+]=c2cccnc2=[NH+]1)C(=O)Nc1cc(Cl)ccc1OC
",-1.4083,0.610351587909,4.3715274696888065
"CO[C@H](CNC(=O)N(CCO)C1CC1)c1cccc(Cl)c1
",2.1938,0.813508541356,2.8548716250385304
"COc1ccc(F)c(N[C@@]2(C[NH3+])CC[C@H](C)C2)c1
",2.0469,0.866458733349,3.7349888556037545
"COc1ccc(Cl)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2F)c1
",3.95,0.6972522732879999,1.9867941804615012
"COc1ccccc1[C@@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1nccn1C
",2.3425,0.622306227854,2.7008424882729334
"COc1ccc(COCCNC(=O)[C@@]2(C)CCCS2)cc1
",2.6137,0.7843046381640001,2.9945074605822986
"N#CC1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1cc([N+](=O)[O-])ccc1Cl
",3.3078800000000004,0.496369671249,3.0683591362920817
"Cc1cccc(-c2nnc([C@H](C)[NH+]3CCN(CC(=O)Nc4ccccc4Cl)CC3)o2)c1
",2.59862,0.614191381379,3.5595832654465616
"Cc1cc(C#N)cc(C)c1OC(=O)CCCn1ccnn1
",2.15242,0.622597181624,2.6107586139132657
"Cc1ccc([C@H](C)[C@@H](C)Cl)cc1
",3.72582,0.594539216008,2.6338363756350613
"NC(=O)Nc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3ccoc3)C2)cc1
",1.9388,0.749501793508,2.628897364425711
"Cc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2ccccc2O)n1
",3.22812,0.7792628276100001,2.0999060531289384
"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@H]1c1ccc(C)c(C)c1
",-1.01986,0.660059243195,4.802340325303782
"CC(C)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
",2.3802,0.493975796549,2.0306731967925438
"O=C(Cc1cccs1)Nc1ccccc1C(=O)NC1CCCCC1
",3.9918,0.832658360454,1.9097958809130944
"COc1ccc(C)cc1NC(=O)N1CC[C@@H](C)[C@@H](O)C1
",2.23822,0.8739465827740001,2.7805810291990825
"CNC(=O)c1nc(-c2cnccn2)no1
",-0.1138,0.7572200757240001,2.513249755655437
"Cc1ccc(C)c(NC(=O)NC[C@H](c2cccnc2)c2cn(C)c3ccccc23)c1
",5.14374,0.469724987354,2.746000538362379
"Cc1cccc(N2CCN(c3ncnc(NCCCN4CCOCC4)c3N)CC2)c1C
",2.1364400000000003,0.6555554117600001,2.433496011294705
"CC[C@]1(C)NC(=O)N(CC(=O)N(CC2CC2)C2CCCCC2)C1=O
",2.2782,0.758643686161,2.945107203580706
"C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1ccccc1
",4.5291,0.632271592559,2.572588997739345
"CN(CCOc1ccccc1)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
",4.8048,0.576930135292,2.0051771600472783
"CC[C@@H](C)[C@@H](C(=O)N(C)CC(=O)Nc1c(C)cccc1C)c1ccccc1
",4.53024,0.7482186299760001,2.839641462135932
"Cc1n[nH]c(C)c1CCC(=O)NC[C@H]1CCCc2ccccc21
",3.19544,0.877474971162,2.8042792075295555
"CC[NH2+][C@@H](Cc1cc(F)cc(Br)c1)[C@H]1Cc2ccccc21
",3.4225,0.8345075290889999,3.8951138192747794
"COc1cc(/C=N/Nc2cc(C)nc3ccccc23)ccc1O
",3.70342,0.553612906883,2.12654396877803
"CC(C)[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O
",0.1487,0.669134524995,4.4039388260328245
"C=CCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1
",3.90562,0.597804580198,3.2526362701840865
"NC(=O)[C@@H]1CCCN1c1ccc(C[NH2+]C2CC2)cc1F
",0.5056,0.8404658749330001,3.7352804047723347
"CSCC(=O)N1CCN(C)[C@]2(CCC(=O)N(CC3CC3)CC2)C1
",1.2847,0.782909506171,3.750740626351013
"C[C@@](Nc1ccc([N+](=O)[O-])nc1)(C(=O)[O-])C(F)(F)F
",0.4726,0.646238567569,3.817336629828492
"CCc1ccc(-c2nc3c(=O)[nH]c(N)nc3[nH]2)o1
",1.0508,0.63252911168,2.9299900866253985
"O=C(Cc1ccc2ccccc2c1)NNC(=O)c1ccccc1Cl
",3.4969,0.701968785458,1.7707431718829945
"CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(N)s2)cs1
",4.1161,0.612333023954,2.653178646794194
"[NH3+]CCCOC1CCN(CC[NH+]2CCCCC2)CC1
",-0.8318,0.62157201221,4.331743998469572
"Cc1cc(C(=O)N2CCC(CNC(=O)c3cc(=O)c4ccccc4o3)CC2)no1
",2.37162,0.727539207306,2.386047127267286
"C[C@@H]1C[C@@H](C)CN(C(=O)CSc2csc(C(=O)[O-])c2)C1
",1.7082,0.8004405514440001,3.751138511716563
"Cc1cc2cc3c(cc2nc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C)OCCO3
",4.19602,0.71113876052,3.3264544923489625
"COC(=O)c1c(NC(=O)c2scnc2C)sc(C)c1C
",3.16876,0.87164156234,2.3654029748786165
"N#C[C@]1(N)CCC[C@H]1CCOc1ccc([N+](=O)[O-])cc1
",2.38488,0.656470873381,3.4566416535747067
"CNc1ncnc(Nc2cccc(Cl)c2C)c1N
",2.80592,0.788807946144,2.2350969644534526
"COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(OC)c1
",3.1395,0.820332869839,2.0189956317810385
"O=S(=O)(c1ccc(F)c(F)c1)N1CCC(O)(C(F)(F)F)CC1
",2.0427,0.8388128718760001,2.5306069115634138
"COC(=O)N1CCC(CNC(=O)c2nc3ccccc3s2)CC1
",2.5045,0.935517967087,2.2026118009458635
"C[NH2+][C@@H](c1ccn(CC(=O)NC2CCOCC2)c1)C1CC1
",0.4276,0.815508033304,3.9170213067361432
"COc1ccc(CC(=O)NCc2ccccc2F)cc1OC
",2.7018,0.8883303611650001,1.6686494117773272
"CN1C(=O)[C@H]2C=CC=C[C@@H]2N=C1SCc1ccccc1Br
",3.6211,0.783460404774,3.7943830500440097
"C[C@@H](c1ccccn1)[NH+](C)CC(=O)Nc1nnc(C(C)(C)C)s1
",1.445,0.876703967021,4.093674697091169
"CC(=O)Nc1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
",3.05504,0.765869361487,2.5578023078897143
"COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccccc1
",3.08982,0.55490035315,2.892747645123752
"COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
",3.1847,0.699359312336,2.0667815993511933
"COc1ccc(/C(C)=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1OC
",3.3477,0.636919768019,2.76448044910376
"C[C@@H]1OCCN(Cc2cc(C#N)cs2)[C@H]1C
",2.22898,0.791759734587,3.691636366498633
"O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)c1cccc2ccccc12
",3.2381,0.758305546759,2.482441135336254
"O=C1CC2(CC[NH+](Cc3ccco3)CC2)CN1Cc1cc(F)cc(F)c1
",2.1554,0.909425398785,4.111249483459941
"Cc1cccc(C(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)c1Cl
",3.52912,0.814964519112,2.7452713798733406
"N#CCCCn1c(=O)c(C#N)cn(C2CC2)c1=O
",0.52036,0.7360115681980001,2.686743526462873
"CC(=O)Nc1ccccc1N/C=C1/C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
",2.84064,0.543926270754,2.3361639599827644
"CCOc1ccccc1C=NNc1nccs1
",2.9878,0.645747603003,2.1680410433790183
"CCOc1ccc(NS(=O)(=O)c2cc(C(N)=O)ccc2C)cc1
",2.29342,0.847957794889,1.8054606520947143
"O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1Cl
",2.6608,0.870641281364,3.0811572187057368
"CC(=O)c1csc(NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)n1
",3.5719,0.623046452214,2.108623937546524
"CCCCNC(=O)[C@@H](C)Oc1ccc(N)cc1C(=O)[O-]
",0.3159,0.564779285324,2.9212906611825904
"Cc1cc2nc(C)c(CCC(=O)N3CCC(Nc4ccccc4)CC3)c(C)n2n1
",3.69026,0.700685171705,2.364065106878037
"Cc1ccc(OCCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c(C)c1
",2.0394400000000004,0.813893711931,2.9774780328439387
"CN1CC[NH+](C)C[C@H]1c1noc(-c2ccc(N)cc2Cl)n1
",0.4734,0.805575168011,4.3473468440466165
"CC(C)Cc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
",4.52208,0.639568614966,2.8093144945296338
"C[NH+](C)C(C)(C)CNC(=O)Cn1c(=O)[nH]c2ccccc21
",-0.6311,0.715345015864,3.1472525273147607
"Cc1cccc(C(=O)/N=c2\sc(C)cn2Cc2ccccc2C(=O)NC2CC2)c1
",3.84804,0.6786766809970001,2.4509741147670048
"COc1cc(C)c(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1OC
",3.66452,0.901933203051,2.8071597098755205
"Cc1cc(C)n(C2CN(Cc3ccc(C#N)cc3F)C2)n1
",2.56762,0.8679308196269999,2.454872002395033
"CC(C)(C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2
",5.1515,0.357680673712,3.6605826056221114
"COc1ccc2c(c1)O[C@@]1(CCCN(C(=O)Cc3ccccn3)C1)CNC2=O
",1.8163,0.8832486990289999,3.5054718061595
"CCN(c1ccccc1OC)C(F)(F)F
",3.0413,0.7161332057879999,2.4614508111116087
"N#Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1
",2.15718,0.870602033383,2.0521013127398633
"COc1ccc2oc(C(=O)Nc3cn(C)c(=O)cc3C)c(C)c2c1
",3.00924,0.79429772978,2.340624412381628
"Cc1cc(C)c(C[S@](=O)CC(=O)N(C)c2ccccc2)c(C)c1
",3.52356,0.822007209579,2.8460494372997864
"COCC(=O)NCCO[C@@H]1CCCC[C@H]1C
",1.3443,0.706920153658,2.86999021265248
"Cc1cnccc1CN(C)C(=O)C[C@H](c1ccccc1)c1ccccc1Cl
",5.2240199999999986,0.566691792244,2.637712149640496
"COc1cc(C[NH+]2CC(C)(C)C2(C)C)cc([N+](=O)[O-])c1O
",1.5123,0.65810781977,4.062545013029848
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)N(C)CC(C)(C)O
",2.3366,0.904346903636,2.681367706751569
"CCOC[C@@H](O)CN1CCN(C(=O)C2CCC2)CC1
",0.3281,0.772718656142,2.5189148591463444
"Cc1cc2nc([C@@H](NC(=O)C[C@H]3CCS(=O)(=O)C3)C(C)C)cc(O)n2n1
",1.38142,0.81867274624,3.7805611942650983
"CC(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2
",2.6668,0.922012473594,3.2175670874467737
"COC(=O)[C@H](C)OCOCc1ccccc1
",1.7388,0.422396789071,2.4412730847292288
"C=CCn1c(C)nnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
",4.3837199999999985,0.465855899607,2.615360501288849
"O=C(N/N=C/c1ccccc1F)c1cncc(Br)c1
",2.7471,0.694052954104,2.1298771486527226
"COC(=O)[C@H]1[NH+]=c2cccc(OC)c2=C1NC(=O)C[NH+]1CCN(c2ccccc2F)CC1
",-3.2808,0.420292574176,4.6139300711344005
"COc1cc(C=O)c(Br)cc1OCc1cc(C)no1
",3.14562,0.7793115171080001,2.3857961133358376
"Cc1ccc(NC(=O)c2sc3nc(=O)c(C)nn3c2C(=O)Nc2ccc(F)cc2)cc1
",3.41154,0.498767264369,2.4003647115599573
"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(C)o1
",3.5966,0.8454174746170001,2.9550826301166904
"COC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccccc1
",2.959,0.7517112995440001,2.8553587991948066
"Cc1ccnc(NNC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
",2.56062,0.7291034105259999,2.159973644203397
"Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2F)n[nH]1
",1.95822,0.789822470308,2.2330142569298985
"Cc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)s2)c1
",4.60612,0.413372218782,2.948644886409868
"CO[C@@]1(C)C[C@@H](NC2=NS(=O)(=O)c3ccccc32)C1(C)C
",1.9287,0.911547614974,3.8745183941735637
"C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1n[n-]c(C(F)(F)F)n1
",1.6013,0.7892261858600002,3.5075232874967885
"Cc1cc(C(=O)N[C@@H](C)c2ccccc2)no1
",2.47402,0.8801257783290001,2.231883114298377
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)CCC2CC2)CC1
",1.3317,0.778088414882,2.5177259318281995
"COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccco3)C[C@H]21
",5.1839,0.6036022509610001,3.2541968714888103
"CCc1cnc(NC(=O)c2ccc(C)c(NC(C)=O)c2)s1
",3.2246200000000003,0.8965248729369999,2.0203510474878708
"CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)N4CCc5ccccc54)c(=O)c23)C1
",3.5933,0.617116601048,3.102265429449405
"O=C(NC1CCCC1)c1nnn(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)n1
",3.3332,0.506267995281,2.4802653265947896
"O=C(CNC(=O)Cc1cccc(F)c1)NC[C@H](O)c1ccc(Cl)cc1
",1.9876,0.7063910880869999,2.3834936477553423
"CC(C)c1c(C(=O)N(C)C)cnn1-c1ccc(C(F)(F)F)cn1
",3.1113,0.8595132500499999,2.4644570491402917
"NC(=O)NC(=O)[C@H](c1ccccc1)N1CC[NH+](CC2CCCCC2)CC1
",0.7034,0.736764389547,3.7516408680753273
"COc1cc(NCc2ccc(Cl)s2)cc(OC)c1OC
",4.0394,0.841805604102,2.0634295316551743
"Cc1ccc(Cl)cc1NC(=O)c1ncccc1C(F)(F)F
",4.31452,0.859733935664,2.038501110310712
"C#CCn1c(CCO)nc2cc(C)c(C)cc21
",1.82114,0.819301971321,2.533022064655613
"COc1cnc(NCc2cc3n(n2)CCCN(C(=O)N(C)C)C3)nc1
",1.1811,0.906242156767,2.8338943564366637
"CC[C@H](C)[C@H](C)NC(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1
",2.9707,0.652013596404,3.1249356314042678
"OCCn1ncc2c1CCC[C@@H]2Nc1nc2ccccc2o1
",2.5061,0.772745854643,3.103056487277713
"O=C(NC1CCCC1)[C@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1
",2.3302,0.8723282893000001,2.9364044227311985
"CC(C)(C)c1noc(CCC(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)n1
",1.7717,0.8677679714659999,3.3856016418858825
"Cn1nnc2c1C(=O)c1ccccc1C2=O
",0.5905,0.558231825553,2.4334653984252554
"CC(C)OCCSc1nc(N)c(C#N)cc1C#N
",1.92426,0.646803505586,2.777529083762716
"CCN(CC)C(=O)c1cccc(NC(=O)CC[C@H](C)O)c1
",2.2681,0.8113366971279999,2.3828041812300693
"CCCNc1ncc(F)c(-c2cccs2)n1
",3.1661,0.874627760293,2.3098942947463255
"COC(=O)c1cncc(Oc2cc(C)ccc2[N+](=O)[O-])n1
",2.27212,0.483596410218,2.356349455975936
"CCc1nc(-c2cccnc2)nc(Oc2ccc(C(=O)[O-])cc2)c1C
",2.56522,0.710822695009,2.632974963153892
"O=C(NC1CC[NH+](C[C@H]2CCOC2)CC1)[C@@H]1SCCc2ccccc21
",1.217,0.8576408765219999,4.561356341464158
"Cc1ccccc1-c1noc(CN2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)n1
",2.60352,0.715677046339,2.451034701741005
"Cc1oc(-c2ccsc2)nc1CC(=O)NCCCc1nnc2n1CCCCC2
",3.32092,0.6050832228899999,2.684568332655159
"CCc1onc(C)c1NC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.85262,0.893162497925,3.4527208233233626
"O=C(NC1CC1)c1ccc(Oc2cccc(Cl)c2)o1
",3.6175,0.904769755013,2.1516848409604155
"O=C(Nc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
",3.6427,0.8625888161349999,1.7958249156590878
"CCC[C@@]1(C(CC)CC)CCC[NH2+]1
",2.3187,0.676060954417,4.863915897851261
"Cc1nsc(N2CCN(C(=O)Nc3nnc(C(F)F)s3)CC2)n1
",1.98972,0.904313735655,2.810426163506378
"COc1ccc2nc(NC(=O)[C@H](NC(=O)c3ccc(C)cc3)C(C)C)sc2c1
",4.0064199999999985,0.635304432049,2.4095609114400105
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",3.05772,0.843007708125,4.248145298517499
"O=C(Nc1nc2c(s1)CN(C(=O)Cc1ccc(Cl)cc1)CC2)[C@@H]1CCCO1
",3.0414,0.8386045669359999,2.839088204355013
"CC(C)CCOc1ccc(NC(=O)NC[C@@H]2CCC[C@@H]2O)cc1
",3.394,0.7067119843780001,2.7578444688578636
"COc1ccccc1C(=O)Nc1cc(C)c(Br)cn1
",3.41342,0.923289651491,1.9147212221892485
"CC[C@H]1CCCCN1c1cncc(C(=O)OC)n1
",2.0321,0.770807694945,2.8140334290379703
"COc1ccc(F)c(NC(=O)N[C@H](C)c2ccc(N3CCCC3=O)cc2)c1
",3.8438,0.8124041666949999,2.4886840934861247
"CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)C2CCCCC2)CC1
",1.7168,0.776643134439,3.0831139738260336
"Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2c2ncccn2)n1
",3.42504,0.753679008553,3.2585294388135986
"CC[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=S)NC1CCCCC1
",1.4865,0.6939201338809999,5.491546271684551
"Cc1cccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1
",4.61354,0.422283831284,3.0683795958182163
"CC(C)Oc1cc(CNC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)ccn1
",0.7336,0.735985161749,3.993260789124136
"CCOC(=O)[C@H]1C[NH2+]C[C@]12COc1ccccc1C(=O)N2
",-0.6961,0.737421100933,4.658408428655676
"COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)C(C)(C)C)c2ncnn21
",4.4002,0.636672955538,3.2321663961612086
"O=C([O-])C/C(=C/c1ccc(N2CCOCC2)c(F)c1)c1nc2ccccc2s1
",2.9526,0.656146225668,2.8123425873977066
"COc1ccccc1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1
",1.1639,0.7087171513670001,2.5860312200354976
"Cc1cc(NC(=O)CNC(=O)N2CCc3ccccc3C2)c2ncccc2c1
",3.24962,0.7271022304160001,2.2326810489361684
"COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2)C1=O
",2.2844,0.632438436464,2.560539985191914
"O=C(NCCc1c(F)cccc1F)c1ccccc1OC[C@H]1CCCO1
",3.4951,0.8028236822050001,2.528899944998402
"CSc1ccc(CC(=O)N2CCC(Oc3nc4ccccc4s3)CC2)cc1
",4.6307,0.561778739301,2.3027964584300378
"Cc1nc2ccccn2c1C(=O)NNC(=O)/C=C/c1cccc(OC(C)C)c1
",2.90432,0.52369214315,2.462091867934328
"Cc1noc(C)c1S(=O)(=O)N[C@H](C)c1cccnc1
",1.7259400000000005,0.929129807747,2.7149724286450585
"C[C@@H]1COC[C@@H](C)N1Cc1coc(-c2ccc(F)cc2)n1
",3.0899,0.85969559362,3.2344330500440095
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",1.8319,0.85854619778,4.307160078190358
"C[C@@H](Oc1ccccc1Cl)C(=O)N1CCCC1
",2.7297,0.8249367608310001,2.170414845067606
"COc1cc(OC)cc(OCCNC(=O)N2CCc3cc(F)ccc3C2)c1
",2.9896,0.782028302403,2.1983501376621977
"COc1cc([N+](=O)[O-])ccc1OC(C)C
",2.3906,0.566533411391,1.7663392726500702
"Cc1cc(COC(=O)CCc2c[nH]c3ccccc23)on1
",3.14032,0.720872611286,2.1920358020210724
"CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1
",3.3659,0.843580881418,1.9543201324977133
"C[C@H](N[C@@H](C)c1nc(-c2ccncc2)cs1)c1cccnc1
",4.0119,0.7457844541740001,3.0508349983370597
"CCC1(CNC(=O)Nc2ccc(F)c(F)c2F)CCC1
",3.8057,0.787199212059,2.4049978466734885
"COC[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(F)c(F)c1
",3.7357,0.883127229134,2.4036978026332267
"O=C(c1cncn1-c1ccc(F)cc1)N1CCC[C@@H]1Cn1cccn1
",2.5127,0.7328410968569999,2.9541985642087507
"COc1ccccc1C(=O)N1[C@@H](C(=O)[O-])COC12CC[NH+](Cc1ccccc1)CC2
",-0.1387,0.7655516734550001,4.480422571714653
"C[C@H]1OCC[C@@H]1C(=O)N1CCC[C@H](CCCc2ccccc2)C1
",3.6729,0.807021194065,3.2184237563739755
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",3.2026,0.9003776085100001,3.4673478523309558
"CCC(C)(C)N(C)C(=O)/C=C/c1cccc(C)c1
",3.65522,0.721648773092,2.370608695222685
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",2.56572,0.8213893731949999,2.377069766970114
"Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1C
",2.9104400000000004,0.723918692889,2.110530937279432
"Cc1ccc(N(Cc2ccon2)Cc2ccco2)cc1
",3.78282,0.684726462999,2.4031450000850487
"CN(Cc1cccc(Cl)c1)C(=O)c1ccc2c(c1)OCC(=O)N2
",2.9431,0.932353900739,2.1441492404294564
"COc1cccc([C@H](CNC(=O)c2cc(Cl)ccn2)[NH+]2CCCC2)c1
",1.8934,0.8319449206999999,3.783038922480616
"C[NH+](CC(=O)N1CCCC[C@@H]1c1nc(C(C)(C)C)cs1)C1CC1
",2.1713,0.91792244072,4.248226345442816
"C[C@H]1CC[C@H](C)N1c1ccc2cc(C#N)ccc2n1
",3.48368,0.7614241439380001,3.141757860315844
"CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1
",4.0042,0.744820333511,2.704000334039049
"CCCN(C(=O)c1oc2ccccc2c1COC)[C@H]1CCS(=O)(=O)C1
",2.6185,0.783986375458,2.9689960653377585
"Nc1nc(CN2CCOC[C@H]2C2CC2)nc2sc3c(c12)CCCC3
",2.7631,0.922233033035,3.2209851056786074
"CC[C@]1(C)CCCN(C(=O)C(=O)Nc2ccc(-c3nnc(C)o3)cc2)C1
",3.02222,0.8448991798109999,3.0206065329857577
"COC1CCN(c2ccc(F)cc2CN(C)c2nccc(C)n2)CC1
",3.17572,0.8212980014129999,2.525446902482168
"C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2
",2.4933,0.872622768378,3.118765281173099
"C[C@H](C(=O)Nc1cccc2ccccc12)[NH+](C)CC(=O)N1CCN(Cc2ccccc2)CC1
",2.0259,0.5880541681629999,3.3802322563864777
"CCOC(=O)c1c(C)[nH]c2c1cc(O)c1c2c(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1
",5.27272,0.203356514243,2.7033118616537863
"CCOc1cc(/C=N/NC(=O)c2ccccc2OC)ccc1O
",2.5634,0.632792399009,1.9354664001927693
"CCNC(=O)N[C@@H](c1ccc(F)cc1)C(C)(C)C
",3.232,0.838255987212,2.5062761892189678
"CC1CC[NH+](CCCNC(=O)c2cnn3cc(Br)cnc23)CC1
",0.9265,0.7691256993019999,3.752516696050757
"CCCNc1ncc(C[NH+]2CCC(CO)CC2)s1
",0.7522,0.7269585340100001,4.025163946701973
"Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(C#N)c2)cc1
",3.1984,0.752999192284,2.489403876832224
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",1.84362,0.874620622764,3.8816798604107388
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",2.8424,0.857076516186,2.6368369262873848
"COC[C@@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1
",0.4759,0.845468156561,3.3304632533811933
"Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccccc3F)CC2)nc(C(C)C)[nH+]1
",2.6158200000000003,0.85553150793,3.3796686037477026
"O=C(NCC[C@H]1CCCO1)N1CCN(C(=O)c2ccncc2)CC1
",1.1181,0.908081154923,2.6204338968873984
"COc1cc(C[NH+]2CC[C@H](C)[C@@H](C)C2)c([N+](=O)[O-])cc1O
",1.3698,0.656481615575,4.609372839193963
"Cc1csc(Nc2cccc(NC(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)c2)n1
",3.93632,0.344356182598,2.4096826195002645
"CN(Cc1ccc(O)c([N+](=O)[O-])c1)C[C@@H]1CCC[NH+](C)C1
",0.6569,0.629111176808,4.167393739699182
"CCCCc1cn(C2CC[NH+](C[C@@H]3CCOC3)CC2)nn1
",0.877,0.859621761094,4.321935773237383
"Cn1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc2ccccc21
",2.9012,0.703331684272,2.766459467739587
"COc1ccccc1NC(=O)C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc2c(c1)CCO2
",1.6447,0.682197965293,3.8222387408646203
"O=C([O-])CCCCNc1ncnc2c1CCCC2
",0.6875,0.7624478681479999,2.840574893447537
"CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1F
",-1.1457,0.6822308102850001,2.831169261457809
"COc1ccccc1C[NH+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1
",1.1185,0.8414523785119999,3.631556015772487
"CC(C)c1ocnc1CSC[C@@H](C)CS(C)(=O)=O
",2.7119,0.769141924552,3.787605035372812
"CC(C)[C@H]1CC[C@H](C)C[C@H]1O[C@H]1C=CC(=O)O1
",2.9029,0.7032416337809999,4.035488551837728
"CCN[C@H](C#N)c1cncn1C(C)C
",1.63818,0.795272581751,3.500644385356436
"C[NH+]1CCC2(CC1)OCCN2C(=O)c1cc(=O)c2ccc(Br)cc2o1
",1.0327,0.7766939962199999,4.181541089327854
"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1
",3.4183,0.7697289621950001,2.691536853210321
"Cc1ccsc1[C@](C)(O)[C@]1(C#N)CCCc2ccccc21
",4.0619,0.8747319798790001,3.844654014841925
"Cc1cc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(C)c1
",1.81586,0.597770017613,4.26366643270647
"COc1cc(F)ccc1NC(=O)Cc1coc2ccc3ccccc3c12
",4.9149,0.54473345372,2.0965501048482764
"O=C([O-])[C@@H]1CCCC[NH+]1Cc1cc(F)cc(Br)c1
",0.2755,0.890947996815,4.813343932526832
"CC[C@@H](CN1CCOCC1)n1cncc1-c1[nH]c2ccc(C)cc2c1C
",3.93154,0.7311644352140001,3.2522100988445573
"COC(=O)[C@](C)(COc1ccccc1)NC(=O)c1cccc2[nH]ccc12
",2.9084,0.662989861306,2.721945865996325
"C[NH+](CCNC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)C1CCCCC1
",-0.3295,0.569073650934,4.166533508597847
"C[C@H]1S[C@@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O
",3.2976,0.7155597501450001,3.745865567258656
"C=CCNC(=O)C1(c2ccc(NC(=O)c3ccoc3)cc2)CCCCC1
",4.0360000000000005,0.743149869659,2.4822061048482755
"CC(=O)NNC(=S)Nc1cc(Cl)ccc1C
",1.98592,0.534848778076,1.9786969547758808
"O=C(NCc1ccc(OCC(F)(F)F)nc1)C(=O)Nc1ccccc1F
",2.4167,0.624999878343,2.211477566386737
"CN1C(=O)C2=NC(N3CCC(C(=O)[O-])CC3)=N[C@H]2N(C)C1=O
",-1.8912,0.597368054724,3.9911264281061154
"Cc1ccn(CCCn2cnc(-c3ccccc3)c2-c2cccnc2)n1
",4.207319999999998,0.5059675652310001,2.3953174015515732
"CC(C)n1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)n1
",2.6002,0.8076014489830001,2.3027941162072127
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2cccc(-c3ncco3)c2)C1
",1.5287,0.808624859824,3.936034936851408
"O=C(NC[C@H]1CCOC1)NC[C@]1(N2CCOCC2)CCSC1
",0.53,0.785582968229,3.621239887390313
"C=CCNC(=O)Nc1c(F)cccc1F
",2.2723,0.742730256352,2.0570558204924723
"C=CCN1CCN2C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]2C1
",2.9924,0.624371486975,2.774792868075327
"C[C@@H](O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
",3.4248,0.7456729809980001,2.9215679628214652
"O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
",3.3979,0.613300998301,2.7188220009328616
"C[C@@H](NC(=O)N1CCN(CC(=O)NC2CC2)CC1)c1ccc(OC(F)F)cc1
",1.9548,0.7431602546770001,2.6127887220908974
"CCOc1ccc(CCNC(=O)C2CCN(C(=O)N3C[C@H](CC)Oc4ccccc43)CC2)cc1
",4.2536,0.636718080526,2.8328332999200843
"COC[C@](C)(CCO)[NH2+]Cc1cc(=O)oc2c(C)c(C)ccc12
",1.26074,0.761998878016,3.8890076790580266
"COc1ccc(OC)c([C@H]2CCCN2C(=O)Nc2c(C)cccc2OC(F)F)c1
",4.98262,0.704024465945,2.7529372232098144
"C[C@@H]1CCN(C(=O)c2cccnc2OCC(F)(F)F)c2ccccc21
",4.1767,0.8014945028460001,2.8890701312718257
"CN(Cc1nc2ccccc2s1)C(=O)C(=O)Nc1ccc2c(c1)CCC2
",3.3821,0.709878536691,2.32254148946366
"CC(C)c1ccc(C[C@@H](C)[NH2+][C@@H]2CCN(C)C2)cc1
",2.0085,0.863630864281,3.8378534094208288
"CC(=O)N1CCC[C@]1(CCCc1cccc(Br)n1)C(N)=O
",2.0332,0.826329401211,3.402883296126064
"CC(C)[C@H](Sc1ccncc1)C(=O)[O-]
",0.9482,0.7043571043469999,3.4065451950730354
"CCCCS(=O)(=O)N[C@@H](C)c1ccccc1Cl
",3.1205,0.855679416699,2.4376131310207843
"CCOc1ccc(C(=O)c2cc(F)c(C)cc2F)cc1
",3.90292,0.7654207609870001,1.8421549562305997
"Cc1c(C[NH+](Cc2ccc(O)cc2)Cc2ccco2)cc(C#N)n1C
",2.2891,0.7270150825049999,4.0133200709096535
"Cc1nc2cc([N+](=O)[O-])ccc2n1CCOC(=O)c1ccc([N+](=O)[O-])cc1
",3.01812,0.366105590658,2.231533961838021
"O=C(NCc1ccc2c(c1)OCO2)c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
",5.0462,0.513459942712,2.9135930392667344
"C#CCN1CCN([C@H](C)C(=O)Nc2ccccc2Cc2ccccc2)CC1
",2.8552,0.798007744381,2.5266728197396287
"C[C@@H]1C[NH+]2CCC[C@H]2CN1Cc1coc2ccc(Cl)cc2c1=O
",1.6978,0.915978597888,4.614801858868495
"CC(=O)Nc1c(C)cc(NC(=O)N[C@@H](C)Cc2ccc(C)s2)cc1C
",4.38446,0.709632381611,2.7457262527973594
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1C
",4.72004,0.499838631322,2.8055487152852763
"COc1cccc(C(=O)N(CC(C)C)C2CC2)c1F
",3.0949,0.808220435738,2.1503946448819833
"O=C(Nc1cc(F)ccc1Cl)[C@@H]1CCCCN1C(=O)c1ccco1
",3.7055,0.891920114361,2.469227730112996
"CCCCn1c(CC(C)(C)C)nc2ccccc21
",4.425,0.7445088206470001,2.0191551182996084
"Cn1cnnc1C1CC[NH+](Cc2ccnn2C)CC1
",-0.4889,0.842937779348,4.122668244223819
"CCN1CCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1
",1.7832,0.598864847843,3.0295633105541007
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
",4.7363,0.8020272773389999,2.182263922480617
"Cc1cccc(NC(=O)C(=O)N2C[C@H](C)S[C@@H](C)C2)c1Cl
",2.93932,0.799888123052,3.3226932929589896
"CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C
",2.74684,0.614070879016,2.7215982635266123
"C[C@@H](NC(=O)N[C@H](Cc1ccccc1)C[NH+](C)C)c1cnn(C)c1
",0.5361,0.707286298847,3.7447324976661513
"COc1cc(CCC(=O)N2C[C@@H](C)OC[C@@H]2C)ccc1OCC(F)(F)F
",3.2047,0.754682160095,3.1165250079162377
"CCC(=O)Nc1cc2c(cc1C(=O)CC)OCCO2
",2.399,0.8473518426090001,2.213351410868494
"C=CCOc1ccc(C[NH2+][C@@H]2CCN(C(=O)C3CC3)C[C@@H]2C)cc1
",1.9618,0.781778742181,3.8628086136923563
"COc1cc(NC(=O)c2ccccc2F)ccc1-c1ccc(CO)o1
",3.8389,0.716365283601,2.001358278430164
"COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)c1
",3.5015400000000003,0.871707367167,2.9450973806139618
"CN(Cc1cnccn1)C(=O)N[C@H]1CCCOc2c1ccc1ccccc21
",3.6851,0.750523699013,2.9778590230202813
"CC(C)CNC(=O)N1CCC[C@H](C(=O)N[C@H](C)c2cc3ccccc3o2)C1
",3.6876,0.818611271989,2.9703760392231424
"Fc1cnc(Cl)nc1Nc1cc(Cl)cc(Cl)c1
",4.3195,0.8029133945199999,2.290240067928936
"COc1cc(CCNC(=O)N[C@H](C)c2ccc(F)cc2Cl)ccc1O
",3.7962,0.7058898170610001,2.4993663472297807
"CO/C([O-])=C1/C(C)=NC2=NC(SCc3ccc([N+](=O)[O-])cc3)=NC(=O)[C@H]2[C@H]1c1cccnc1
",2.6105,0.374765862211,4.286475437789116
"O=C(NCc1ccccn1)[C@@H]1CCC[NH+](C2CCN(Cc3cscn3)CC2)C1
",1.1138,0.7726760497290001,4.188967465470055
"COc1cc(F)cc(CNC(=O)N(C2CC2)[C@H](C)C(C)C)c1
",3.5528,0.8520553559209999,2.8355815780409266
"CCN(CC)[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
",3.3627,0.354575984679,3.1039221840742863
"COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)cc1
",3.4522,0.573690934072,2.4988257080844534
"Cc1cc(C(=O)N2CCCO[C@H](C)C2)sc1/C=C/C(=O)[O-]
",1.07062,0.7938307913089999,3.5882546489112097
"CC1(C)C(=O)NC(=O)N1CC(=O)N(Cc1ccsc1)c1ccccc1
",2.6117,0.834035891032,2.5722879394733447
"CCC[NH+]1CCCN(C(=O)NC2CCN(c3ccc(C)c[nH+]3)CC2)CC1
",0.48812,0.836735405352,4.707704868075326
"COc1ccc(-c2cc(=O)n(CCNC(=O)c3cc(Cl)ccc3OC)cn2)cc1
",3.0109,0.636624798979,2.135229461858936
"CN(CCc1ccc(F)cc1)CN1C(=O)C(=O)c2cc3c(cc21)OCCO3
",2.2582,0.7576113180609999,2.458370117682179
"C[C@H]([NH2+]Cc1ccc(COc2ccccc2)cc1)c1cccnc1Cl
",4.1386,0.623399509703,3.1249614725333035
"CCCC[C@@H](NS(=O)(=O)c1cc2c3c(c1)c(C)cc(=O)n3CC2)C(=O)[O-]
",0.45302,0.76945695825,3.3802848897437996
"CC(C)(O)CNc1nc2ccc(F)cn2n1
",1.0512,0.828802628108,2.798273999823856
"CCOc1ccc(NC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)cc1F
",3.93334,0.851290926848,2.887499581821276
"C[C@@H]([NH2+]Cc1ccc(OCc2ccccn2)cc1)c1ccc(F)cn1
",3.0193,0.7126131005259999,3.339823432491155
"Cc1cc(C)nc(-c2ccccc2)c1
",3.36544,0.647650966106,1.580992124153676
"CC(C)[C@@H](C)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
",3.3069,0.905041990318,2.407498639247644
"CC[NH+](CC)Cc1cnc2c(C(=O)N[C@H]3CCc4ccccc43)cnn2c1
",1.5713,0.70423552758,3.767508322698208
"Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)NCCC[NH+]1CCC(C)CC1
",0.27302,0.689306076523,3.800496937534108
"O=C(NCc1ccc([C@@H](O)c2cccs2)s1)c1cc(Cl)ccc1[N+](=O)[O-]
",4.3829,0.447349662977,2.914664488728647
"CNC(=O)CC1CCN(C(=O)NC[C@H](C)Cc2cccs2)CC1
",2.4844,0.8368584891449999,2.8775576367926003
"O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)c2cc(F)ccc2O)CC1
",3.5647,0.8017409300589999,1.9668939780323544
"Cc1[nH+]ccn1-c1ccc(NC(=O)c2cc(=O)oc3cc(OC(C)C)ccc23)cc1
",3.74572,0.498515823931,3.002034756720091
"CC(C)c1noc(-c2ccccc2C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)n1
",4.1209,0.6370348329659999,3.189044496850601
"CC[C@H](C(=O)[O-])N(C)c1cc(C)ccc1[N+](=O)[O-]
",0.86792,0.58092963637,3.361617678580668
"O=C(NCCN1CCN(c2ccccc2F)CC1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1
",2.7608,0.6301107377,2.4020290978522727
"CC(C)CCO[C@H]1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)CCO2)C1
",2.551,0.7479579565009999,3.0310490729216544
"CC[NH2+][C@@H](Cc1ncnn1C(C)C)[C@]1(C)CCCO1
",0.9225,0.846169541311,4.652276341206024
"CCn1c(SCC(=O)N2CCC[C@@H](C)C2)nnc1-c1cccs1
",3.3771,0.7609075311750001,2.7170379487882967
"Cc1nnsc1-c1nc(Cn2cncn2)nn1Cc1ccc(F)cc1
",1.93222,0.546121413199,2.8667214153125755
"C[C@H]1CC[C@](C[NH3+])(C(=O)[O-])C1
",-1.2154,0.575757793362,4.979839314980686
"C[NH2+][C@H](Cc1nccs1)C(C)(C)OC
",0.6724,0.797931358405,4.408762603979918
"CCC(=O)Nc1ccc(NC(=O)c2c(C)[nH]c3ccccc23)cc1
",4.07712,0.652142337386,1.8475794103248602
"CCn1ncc(Br)c1C(=O)Nc1ccc(NC(C)=O)cc1
",2.8762,0.8825032701919999,2.057370410883097
"CC(C)[C@@H](C)[S@](=O)CC(=O)Nc1ccc(F)cc1F
",2.6965,0.901624770946,3.2336288346748177
"CS(=O)(=O)N1CC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1
",2.2162,0.812565403418,2.0752785937839993
"COc1ncc(C[NH+](C)Cc2cccc3ncccc23)cn1
",1.2483,0.778580145094,3.6529860434907295
"COCCNC(=O)[C@H]1CCC[NH+](C2CCN(C(=O)c3ccon3)CC2)C1
",-0.6633,0.6816207492990001,4.324047226767808
"C#CCN1CCN(C(=O)CNc2cccc(COC3CCCCC3)c2)CC1
",2.7252,0.747219494197,2.3943020085760924
"COc1cccc(F)c1[C@@H](C)NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",4.095,0.709970599077,2.8168818706427516
"O=C([O-])[C@H](CO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",0.1363,0.604284071371,3.1542025941214464
"CC(C)[C@H](NC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1
",3.3944,0.7681551140970001,2.416673667551517
"Cc1ccc(NCc2ccnn2C)c(C)c1
",2.6490400000000003,0.849627430538,2.051926936886794
"C[C@@H](Sc1nc2ccccc2c(=O)n1C)C(=O)N[C@H](C)c1ccc(F)cc1
",3.4306,0.5286997716340001,2.7439393914498615
"O=C(NCc1nnc2ccccn12)N1CC[C@H]1c1ccccc1
",2.3859,0.8082936142560001,2.6835584547529208
"CCC(=O)N1CCC[C@H]1c1ccc(C(=O)N=c2[nH]c3ccccc3[nH]2)s1
",3.3721,0.728794160019,3.340253175767634
"CC[NH+]1CCN([C@H](CC(C)C)c2nnnn2C(C)C)CC1
",0.5616,0.849229267219,4.349587805409882
"CC(=O)N[C@H]1CCCN(C(=O)c2n[nH]c(C3CC3)n2)C1
",0.4228,0.8553792137970001,3.0603471630140917
"CN(C(=O)CCC(F)(F)F)c1ccc(Br)cc1F
",3.8935,0.745812463427,2.398107733684224
"Cc1occc1C(=O)NCC(=O)N1CC[C@@H](C)[C@H](O)C1
",0.5471199999999999,0.8631318372519999,3.1130573928354446
"C[C@H]1CC[NH+](CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[C@H](C)C1
",1.3676,0.775197907844,4.405751919422307
"C#CCN1CCN(Cc2coc(-c3cccc(Cl)c3)n2)CC1
",2.7458,0.807942821162,2.3892082129559893
"O=c1nc(C(Cl)(Cl)Cl)nc2ccccn12
",1.9162,0.687116176828,2.8606156703986634
"O=C(Cn1nnnc1C[NH+]1CCOCC1)N1CCC2(C=Cc3ccccc32)CC1
",-0.3246,0.7949119936650001,4.209250997807311
"O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
",3.1271,0.553740026602,2.8697257741937143
"COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-]
",3.4204,0.5394329172810001,2.033188867903025
"COc1ccc(/C=C2/N=C(c3ccc(OC)c(Br)c3)OC2=O)c(OC)c1
",3.8194,0.52898490993,2.314365632772408
"CCn1c([C@@H](C)NC[C@@H](C2CC2)[NH+](C)C)nc2ccccc21
",1.6299,0.821979248035,3.920268549724197
"CC(C)(CNC(=O)c1ccc(N2CCCC2=O)cc1)N1CCOCC1
",1.654,0.888874178647,2.2801769133164047
"O=C1CC[C@]2(C(=O)N3CCc4ccccc43)Sc3ccccc3N12
",3.2047,0.7907715985670001,3.0063736771071805
"COc1cc(NC(=O)c2sc(-n3cccc3)nc2-c2ccccc2)cc(OC)c1OC
",4.8789,0.428493545113,2.3477092351495017
"Fc1ccc(C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1Br
",1.3074,0.894092770008,4.575047403534313
"Cc1ccccc1OC1CC[NH+](Cc2nc(-c3ccco3)oc2C)CC1
",3.17774,0.754397041173,3.4427604611235805
"COc1ccc([C@@H](O)[C@H](C)N[C@@H](C)c2ccc(SC)c(F)c2)cc1
",4.3289,0.699841941612,3.2157214633112527
"NC(=O)[C@@H]1CCC[C@@H]1NC(=O)NCCOc1ccc(C(F)(F)F)cc1
",2.0374,0.681920851787,2.947010431674771
"CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1
",5.0310000000000015,0.554107266434,1.6727975594711584
"O=C(N[C@@H](Cc1ccccc1)C(=O)/N=c1\[nH]cn[nH]1)OCc1ccccc1
",1.7028,0.6219301379159999,3.141007026915121
"C[C@@H]1CC(C(=O)NCC(c2ccccc2)c2ccccc2)C[C@@H](C)O1
",4.1383,0.8562840990289999,2.8755556657884824
"COc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)(=O)C3)cc1
",2.2939,0.881670749878,2.561080667614771
"CC[C@@H](CNC(=O)N1CC[C@@H]([N+]2=CCCC2)C1)Oc1cccc(F)c1
",2.6441,0.8007078748600001,3.953815281173098
"COc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(C)on2)cc(Cl)c1O
",2.53462,0.792048123722,2.6754466441401465
"CC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc(Br)cc2)C1=O
",2.3468,0.7686170678290001,2.8929955053152017
"Cc1ccc(NC(=O)[C@H](C)S[C@H](C)c2ccccc2)cc1F
",4.95552,0.808808112298,2.694264262208433
"CN(CCc1cccs1)c1cc[nH+]c(C(N)=S)c1
",1.8753,0.854673515552,3.6913765119647657
"CC[NH+]1CCN(C2(CNC(=O)[C@@H](C)Oc3cc(C)cc(C)c3)CCCCC2)CC1
",2.11024,0.737250609834,3.903178311389928
"COC[C@](C)(C#N)NC(=O)c1cccc(F)c1Cl
",2.13758,0.914988465876,2.9892329199881966
"O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N1CCN(c2ncccn2)CC1
",-0.092,0.82810280199,4.151029314437132
"N#Cc1ccccc1C(=O)Nc1ccc(C[C@H]2NC(=O)NC2=O)cc1
",1.56108,0.7435007613850001,2.6258554988619824
"CC1CC[NH+](C2CCN(Cc3ccccc3F)CC2)CC1
",2.1049,0.899636411075,3.4105813253502024
"C[C@H]1CC(C)(C)CC[C@@H]1[NH2+]C1CCN([C@@H](C)c2ccncc2)CC1
",3.3852,0.8998505465600001,4.413898448091179
"CS(=O)(=O)[C@@H]1CCC[C@@H](Sc2c(F)cc(N)cc2F)C1
",2.9949,0.8606349292479999,3.6791247121827664
"CCN(CC)C(=O)c1cccc(NC(=O)c2cnc3ccc(C)cn23)c1
",3.37702,0.752196065669,2.2422025136996986
"CCC(=O)N1CCC(N2C[C@@H](CO)OC[C@@H]2C)CC1
",0.469,0.8264699846870001,3.397678953687881
"CN(C(=O)c1cccc(CC#N)c1)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",2.18048,0.847924474281,3.2983494223658942
"O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",3.0591,0.663686482786,2.3138192484980387
"Cc1ccc(Cl)cc1NC(=O)C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21
",4.21962,0.450906867424,2.934681450407668
"COc1ccc2[nH]c(=O)c(CN(C)C(=O)c3cccs3)cc2c1
",2.8704,0.794738462441,2.1685717256365558
"Nc1cccc(OCc2cc(-c3ccc(-c4ccccc4)cc3)[nH]n2)c1
",4.9049,0.48541576327,2.1333229959571667
"C[C@]12NC(=S)N[C@H](c3cc([N+](=O)[O-])ccc3O1)[C@@H]2C(=O)Nc1ccc(Cl)cc1
",3.1305,0.393876051352,4.3386993291309714
"COCC[NH+]1CCC[C@@H](NCc2ccn(-c3ccccc3)n2)C1
",0.6556,0.802885770561,4.102003365481601
"Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](CNC(=O)Nc3ccc(C)cc3)C2)cc1
",2.35854,0.606753589656,3.6313162232368654
"O=C(Cn1ccc2ccc(F)cc21)N1CCN(CCc2ccccn2)CC1
",2.5623,0.695446519466,2.2395002558983923
"O=S(=O)(/N=C(\[O-])Cc1ccccc1F)c1cccnc1
",0.9109,0.628783205936,2.739124311874954
"COc1ccc([C@@H]2C[C@@H](c3cccc(OC)c3OC)n3nnnc3N2)cc1
",2.8452,0.736916734114,3.397995628136252
"CCC[NH2+][C@@H]1CCC[C@H](n2cc[nH+]c2C)C1
",1.06772,0.803116629326,5.691043122351477
"COc1cc(CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)c2ccccc2n1
",2.7009,0.662525687276,3.0406246222190925
"CCc1ccc(N2C(=O)N(CC(=O)NC3CCCC3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
",1.7154,0.761814453002,3.283550508841203
"O=C(O[C@@H](c1ccccc1)c1cccnc1)c1cccc2c1OCO2
",3.7567,0.660665784278,2.6558813341230287
"COc1cc(C)c(C[NH2+][C@@H]2CCC[C@H](S(C)(=O)=O)C2)cc1OC
",1.43142,0.857758136549,4.028127444343916
"CCOC[C@H]1CCCN(C(=O)/C=C/c2cccc(Cl)c2Cl)C1
",4.2817,0.717055561104,2.783956204781054
"COc1ccc(CCNC(C)=O)cc1S(=O)(=O)N(C)[C@H]1CCC[C@H](C)C1
",2.573,0.7845550102959999,3.0098257663127708
"COc1ccc(NC(=O)[C@H](C)S(=O)(=O)CCC(C)C)cc1
",2.4831,0.8383813878380001,2.4753192188240547
"N#C/C(=C\[C@H]1C(=O)N2C=CC=CC2=N[C@@H]1N1CCOCC1)C1[NH+]=c2ccccc2=[NH+]1
",-3.52462,0.519885953978,5.350583532280102
"COc1cccc(NC(=O)Nc2cnn(C(C)C)c2)c1
",3.1166,0.8880210901100001,2.0083787074793498
"C[C@@H]1CC([NH2+]CCC(C)(C)O)C[C@H](C)C1
",1.5355,0.738395047158,4.888775029873403
"Cc1ccc(NC(=O)C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)c(Cl)n1
",0.65732,0.5535113516319999,3.9536551515855
"COc1ccccc1OCc1cccc(NC(=O)c2ccnc3c2OCO3)c1
",3.6502,0.6867292006300001,2.2725253683024373
"C[C@@]1(C(=O)OCC(=O)Nc2ccccc2C#N)CC1(Cl)Cl
",2.62388,0.678809335377,2.7883807572855943
"CC(C)NC(=O)C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
",1.8742,0.846051621532,2.130785172828226
"CN(C)C(=O)[C@H]1CCCN1c1nc(N(C)C)cc(C(F)(F)F)n1
",1.6184,0.8496823533769999,3.1511883672223235
"CCn1ncnc1C[C@H](N)C(C)(C)[NH+]1CCCCCC1
",0.4053,0.8385989490539999,4.424198261915191
"N#Cc1ccccc1NC(=O)CCCS(=O)(=O)Cc1ccccc1
",2.89198,0.83114706356,2.0037375551212393
"CCC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1
",2.2008400000000004,0.794533561283,3.1040177119819177
"C[NH+]1CCN(Cc2ccccc2C(=O)C2CCCCC2)CC1
",1.7799,0.8638223874619999,3.1631562898790646
"Cc1ccc(OCC(=O)NCC(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
",1.72512,0.593360174279,2.431221955568212
"CCNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1
",2.2269,0.908076646484,3.4114290162120686
"COc1cc(CN2CCO[C@H](c3ccsc3)C2)cc(Br)c1O
",3.7983,0.8446018908840001,2.928318735798422
"CCc1n[nH]c(=O)c(CNC(=O)c2ccc(-n3ccnn3)cc2)c1CC
",1.4054,0.704871612623,2.711809738943911
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(N)(=O)=O)c1
",0.6158,0.6612021570009999,2.105811567492591
"Cc1nc(N)c([C@H](O)c2ccccc2)c(=O)[nH]1
",0.74222,0.722535222229,2.8592465758368384
"O=C(NCc1ccc(F)cc1)[C@H]1CCCN(C(=O)N2CCOc3ccccc32)C1
",3.1729,0.8531060003759999,2.661638322110916
"COC(=O)[C@H](C)NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
",2.2877,0.5833837073129999,2.8951020068909514
"O=C1C[C@H](NCCc2c[nH]c3ccccc23)C(=O)N1CCc1ccccc1
",2.6702,0.633590002122,2.61992367735329
"CC[C@H](C)SC[C@@H]([NH2+]C)c1sccc1C
",2.82252,0.808423703511,4.505031216333205
"C[NH2+]Cc1ccc(OC)cc1OCc1cc(F)cc(Br)c1
",2.869,0.8583922850519999,2.860388340119261
"N#Cc1c(C(F)(F)F)nc2sc3ccccc3n2c1=N
",2.91895,0.6865189330470001,2.9209364946921355
"CCN(CC)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)c(O)c1
",3.3945,0.7934162781149999,2.419711951002121
"OCC[C@H]([NH2+][C@H]1CCc2[nH]c3ccccc3c2C1)C1CC1
",1.7496,0.775819370595,4.15123017488638
"CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O
",3.00748,0.7500686928970001,2.7063958226826124
"CC(C)CCC(=O)Oc1ccc(-n2cnnn2)cc1
",2.0039,0.610250524657,2.1570617640373393
"O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1
",4.2655,0.493901053504,2.060988748045963
"CC[C@@H](C)n1nccc1NS(=O)(=O)c1c(C)noc1C
",2.2597400000000003,0.915998934464,3.0884111740031033
"O=C(C[C@H]1S/C(=N\c2ncccn2)NC1=O)NCCc1ccccc1
",1.4447,0.825664286286,3.261829754935833
"COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC=C(C#N)C#N
",4.68876,0.559040300672,2.8909344857465453
"CC(C)[NH+](CCSc1nc(C2CC2)ns1)C(C)C
",2.2093,0.7817928862610001,4.068126258017033
"COCCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2C)n1C
",2.03372,0.622669687358,2.5466289015855
"O=C(c1ccc(N2CC[C@@H](O)C2)nc1)N1CCC(Oc2cccnc2)CC1
",1.7312,0.892317121053,2.794923287869357
"O=C(Cc1ccc(F)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
",3.5248,0.571728895989,1.9656765777075618
"C#CCN1CCN(C(=O)N[C@H](Cc2ccccc2OC)C(C)C)CC1
",2.2227,0.8079211761489999,2.839263537865234
"CCc1cccc(CC)c1NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccccc1
",3.9695,0.856258640316,2.939414240466439
"O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccc2c(c1)OCO2
",3.4924,0.549492849986,2.2244260074940763
"CC(C)(C)OC(=O)N[C@@H]1CCN(c2cnccc2C#N)C1
",2.05668,0.904902303455,2.9266066383011307
"CC[C@H](CO)NC(=O)NC[C@H](c1ccco1)[NH+](C)C
",-0.4647,0.561944252047,4.203019793254701
"O=C(NC[C@H]1C=NN=C1c1ccc(F)cc1)[C@@H]1CC(Cc2ccc(F)cc2)=NO1
",2.8733,0.809051025688,3.7438762192649335
"CCC[NH+](C1CC1)[C@@H]1CC[C@]([NH2+]C2CC2)(C(=O)[O-])C1
",-1.7893,0.607619095978,6.280446505481577
"CNS(=O)(=O)c1ccc([C@@H](C)NCc2cc(C#N)ccc2F)cc1
",2.45628,0.8404587308399999,2.6115827280562307
"O=C(c1cnn2ccccc12)N1CC[C@@H](Cc2ccc(CO)cc2)C1
",2.5314,0.795692282004,2.7219795968747142
"CNC(=O)c1ccccc1NC(=O)Cc1ccc(C)nc1
",1.93082,0.905593192587,1.842897857720306
"Cc1cc2nnc(S[C@H](C)C(=O)Nc3cccnc3Cl)n2c(C)n1
",2.90884,0.5622592089949999,2.9146118795018
"CC[NH2+][C@@H]1[C@H](CN(C)Cc2ccccn2)CCC1(C)C
",1.9015,0.865874700942,4.117100719508772
"O=C(c1ccccc1)c1ccc(N2CCN(Cc3cccc(O)c3)CC2)c([N+](=O)[O-])c1
",3.8536,0.360583314954,2.0927766508798378
"c1cc(-c2cnc(NC[C@H]3COCCO3)nc2C2CC2)ccn1
",2.2433,0.915124664703,3.0736249705900263
"COC(=O)C[C@@H]1CCN(C(=O)Nc2cccc([N-]S(C)(=O)=O)c2)C1
",2.0683,0.818228511365,3.51555195882546
"Cc1nc2nc(C)c3c(=O)n(-c4cc(Cl)ccc4C)ccc3n2n1
",3.00706,0.528845726164,2.646355880913095
"CS[C@@H](CO)[C@@H](C)NCc1nc2c(s1)CCC2
",1.8338,0.834809200212,3.857377742221628
"COc1ccc(N2C(=O)/C(=C\c3cccc(OC)c3O)SC2=S)cc1
",3.8152,0.629563985382,2.1829795878249936
"CCOC(=O)[C@H]1CCCc2c1[nH]c1c(C(=O)Nc3ccccc3)cccc21
",4.4032,0.646929449749,2.706923115597617
"CCc1ccc(O)c(NC(=O)[C@H](C)NC(=O)c2ccoc2)c1
",2.3046,0.740209239114,2.629274347399937
"O=C(Nc1nnc(-c2ccc(Cl)s2)o1)c1ccc(C(=O)c2ccccc2)cc1
",4.9348,0.451811655512,2.163024638679758
"Nc1n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1CC[NH+]1CCCCC1
",1.3709,0.269301878531,3.5989802939188698
"C/C(=N/O)c1sc(=O)n(C)c1C
",0.95342,0.409024651217,3.0071137698445627
"Cc1nc(C)c(C(=O)OCC(=O)N(C)C)s1
",1.00494,0.752465624566,2.158445178645035
"CSc1ccccc1NC(=O)c1ccc(N(C)C)nc1
",3.1218,0.8661307426129999,2.0285372239628683
"Cc1ccc(NC(=O)[C@@H]2CCN(c3cccc4ccccc34)C2=O)cc1
",4.1398199999999985,0.698253923527,2.4247768680753268
"Cc1cc(C(=O)NCc2nnc3ccccn23)c2cnn(Cc3cccs3)c2n1
",2.82222,0.484079434792,2.5788940617927185
"Nc1cccc(S(=O)(=O)CC2CC[NH2+]CC2)c1
",0.0159,0.768599111893,3.5683531203020946
"Cc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1
",3.71324,0.892839822894,1.8242594259919152
"CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12
",2.4274,0.611600885633,3.7179264421002127
"Cc1ccc2nc(C3CC3)cc(C(=O)N[C@H]3CCCn4c(C)nnc43)c2c1
",3.58544,0.754593236799,3.036314147642494
"CCc1onc(C)c1NC(=O)Cn1c(=O)n(CC)c2ccccc21
",2.32042,0.780135198471,2.471968739696104
"Cc1onc(C(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)c1C[NH+](C)C
",2.17032,0.623443104452,3.7196200468385694
"CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O
",3.37542,0.42776108739,2.670109164204897
"O=C(CC(=O)N/N=C/c1c(F)cccc1Cl)N/N=C/c1c(F)cccc1Cl
",3.2621,0.426002787903,2.489677961838021
"COc1ccc(NC(=O)COc2ccc(C)cc2-n2cnnc2)cc1OC
",2.61042,0.687722766495,2.2065751126871724
"Cc1ccc(Cn2cc(NC(=O)COc3ccc(-n4cnnn4)cc3)cn2)cc1
",2.23302,0.521611452293,2.2126649215212257
"Cc1ccc(-c2cc(CN3CCO[C@@H](Cn4cccn4)C3)on2)cc1
",2.74752,0.7120847735070001,2.8928563860980803
"COc1cccc(C(=O)N2CC[C@@H](C)CC[C@@H]2C(C)C)c1OC
",3.9906,0.812517357298,2.9087274443439166
"CC(C)COc1ccccc1NC(=O)C(=O)N1CCC[C@@H](C)C1
",2.9184,0.860969914508,2.5311168823547305
"CC(C)OCc1c(C(=O)Oc2ccc3c(c2)CCC(=O)N3)oc2ccccc12
",4.4617,0.500354143467,2.507752736970355
"O=S(=O)(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
",4.6238,0.630697338868,3.631619237680901
"CCOc1ccccc1NC(=O)N1CCS[C@@H]1c1ccc(C(F)(F)F)cc1
",5.3836,0.729713384341,2.6937620287087967
"CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CCC(C)C)c1C
",3.38864,0.768104555817,2.708609398855176
"CCC(=O)NCCc1ncn(C)n1
",-0.1162,0.7280346768529999,2.6225974423165184
"O=C(CCCc1cc(Cl)sc1Cl)NCCN1CCOCC1
",2.826,0.815863992113,2.40918438966294
"CCOC(=O)[C@H]1CCCC[NH+]1C1CCN(c2nc(C)c3ccc(OC)cc3n2)CC1
",1.91612,0.760144701924,4.143875197591534
"C[C@@H](C(=O)N1CCCC[C@H]1C1OCCO1)c1cccs1
",2.6056,0.857738925245,3.4049372674435965
"Cc1ccncc1NC(=O)N1CC=C(c2ccccc2Cl)CC1
",4.36462,0.8525537431229999,2.303306905840966
"Cc1cccc(NC(=O)c2cccc(C)c2NC(=O)c2ccccc2F)c1
",4.94714,0.660718334378,1.7707868930121098
"CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@H](C)Cc1c(C)noc1C
",3.36056,0.820421661538,3.2029263671459467
"Cc1ncc([C@H](C)N[C@@H]2CCc3c(Br)cccc32)s1
",4.55212,0.849523127815,3.414057860315845
"COc1ccc(OC)c(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)c1
",2.57698,0.670398211755,2.2576234832876416
"Cc1ccc(S(=O)(=O)c2cnc([O-])[nH]c2=O)cc1Cl
",0.63812,0.892144237105,2.8853213417145622
"CCCn1c(CCCCO)nc2cc(C#N)ccc21
",2.63298,0.806441203732,2.2260361230116974
"CC(C)Oc1ccc2c(NC(=O)[C@@H]([NH3+])[C@@H](C)O)nn(Cc3ccccc3)c2c1
",1.8016,0.5826809957460001,3.4752251399549774
"Cc1nn(C)c(N2CCC[NH+](C)CC2)c1C[NH2+]C(C)C
",-1.0748799999999998,0.7759766372,5.051961523653453
"S=C(NCCc1ccccc1)Nc1ccc2cn[nH]c2c1
",3.092,0.639610331686,2.011098459141847
"COC(=O)[C@@]1(F)CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
",2.6293,0.781125505236,2.736871230172925
"Cc1ccc(Oc2ncnc(N3CCC[C@@H](C)C3)c2N)cc1C
",3.70424,0.909717106284,2.7325734947807665
"CCn1c(C[NH+]2CCCC2)nnc1C1CC[NH+](CCc2ccccc2)CC1
",0.4817,0.760605051155,4.402381154145715
"C[C@H](Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1Cl
",3.5202,0.635325646127,2.43224335118304
"COc1ccc2c(c1)CCC/C2=N/NC(=O)c1ccoc1C
",3.06702,0.875228140413,2.3842332472966468
"COc1cccc(C[C@@H](C)N[C@@H](C)c2ccnc(Cl)c2)c1
",4.0254,0.788984127996,2.8412889561717787
"N#C/C(=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(N)=O
",4.46448,0.5139604545040001,2.158498720232892
"CC(C)(C(=O)Cc1ccc(Br)cc1)[NH+]1CCCC1
",2.018,0.906973235793,3.6078129644534536
"O=C(Nc1ccc(Br)cc1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
",4.6413,0.569741021594,1.7521237351173724
"O=C1Nc2c[nH+]ccc2N2c3ccccc3C[C@H]12
",1.5156,0.76316906687,3.9791527494511865
"O=C([O-])[C@H]1CSCN1C(=O)c1occc1-c1ccccc1
",1.2116,0.862161474867,3.2759905375053737
"N#Cc1ccc(Cl)cc1NC[C@@H](O)C1CCOCC1
",2.41108,0.888998143699,2.9175417580336203
"CCN1CCO[C@H](Cn2cnc(N)n2)C1
",-0.419,0.7628356604090001,3.1465081038556555
"COc1ccc(Cc2nnc(NC(=O)Cn3ccc4cc(OC)ccc43)s2)cc1
",3.7395,0.489501753062,2.2278940424003477
"CC[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1
",-1.5893,0.757109454198,3.7877714398960696
"COc1ccc(NC(=O)N[C@H](C)CCCO)cc1OC
",1.9863,0.71797017395,2.3051967684086994
"COc1ccc(OC)c(N(CC(=O)Nc2cccc(Cl)c2)S(C)(=O)=O)c1
",2.7619,0.770370951872,2.019494061511331
"Fc1cccc2c1OCC[C@H]2NCc1nncn1C1CC1
",2.3655,0.938859089707,3.1446246232556896
"C=C1c2ccccc2C(=O)N1CC(=O)NC[C@H](OC)c1ccc(F)cc1
",2.7561,0.8630591759110001,2.727534667864578
"CC(=O)N1[C@@H](Nc2ccc(Cl)cc2)CCN1c1ccccc1
",3.7518,0.909365284193,2.9253582962379827
"COc1cccc([C@H](CO)NC(=O)c2nnn(-c3ccc(C)cc3)c2C)c1
",2.3561400000000003,0.6996557872239999,2.613250287818108
"CCNC(=O)N(Cc1ccc(OC)c(OC)c1)[C@H]1CCCC[C@@H]1C
",3.814,0.8339427273540001,2.9371028765410085
"CCCCCc1ccc(-c2nnc(N)s2)cc1
",3.52,0.803450110527,1.978276000992832
"Clc1ccc(OCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1Cl
",4.349,0.421472903262,2.4275499461636016
"CCC[C@H](CS)CN1C(=O)N[C@](C)(c2ccco2)C1=O
",2.3927,0.6259339159830001,3.5749751550732083
"COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F
",2.8271,0.8614854073520001,2.657887209506063
"COc1ccc2c(c1)[C@@H](NCc1cn3cccc(C)c3[nH+]1)CCO2
",2.68382,0.7992461205060001,3.804345325458828
"Cc1noc(CN2CCN(C(=O)[C@@H](Oc3cccc(Cl)c3)C(C)C)CC2)n1
",2.77922,0.747868066381,2.8545067655509038
"Cc1ccc(C)c([C@H]2CCN(C(=O)OC(C)(C)C)CC2=O)c1
",3.59694,0.776191475484,2.7948715389274987
"N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(F)cc1
",3.92758,0.509462485182,2.0909079725713724
"Cc1nc(Oc2ccccc2F)c2oc3ccccc3c2n1
",4.6158199999999985,0.517209395243,2.247311097571373
"COc1cc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc(OC)c1OC
",1.1087,0.497300736763,2.401715450223465
"Nc1c2ccccc2c2ccccc2[n+]1N
",1.5765,0.33906425900200005,2.5450320873884653
"COCCn1ccc2ccc(NC(=O)[C@H]3Cc4ccccc4O3)cc21
",3.2299,0.7659961388940001,2.6977317570433144
"FC(F)(F)c1ccc(-c2nc(Cc3ccccc3)no2)cn1
",3.7412,0.718070853536,2.179402478065878
"O=C(Nc1ccccc1F)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1
",3.639,0.810574416232,2.882770131271826
"C[NH+](C)CCCNC(=O)c1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4
",0.4547,0.632184743652,3.6864113869392363
"COC1CCN(C(=O)COc2ccc(C(C)=O)cc2)CC1
",1.9054,0.782317533939,1.8952222384243476
"Cc1ccsc1CN1CCS[C@H](C)[C@@H]1C
",3.3823199999999995,0.765515764102,3.6293054055586134
"CO[C@@]1(C)C[C@H](NC(=O)NCc2cscn2)C1(C)C
",2.1459,0.892808408846,3.8731671305328073
"CCOc1cccc(C[NH+]2CCC[C@H]2C(=O)Nc2ccc(OC)cc2)c1O
",1.9855,0.699705243258,3.8026183285127986
"CC(C)Oc1cccc(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
",3.2409,0.614757867974,1.8679106455514416
"CCC[NH2+][C@H](CCN1C[C@@H]2CCCC[NH+]2C[C@@H]1C)C(N)=O
",-1.6547,0.55892469796,5.970767928913071
"C[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H]2[NH3+])C[C@@H]1C
",0.5114,0.688318304172,4.4667009672091345
"Cc1cccc(NC(=O)NC[C@H]2COc3ccccc3O2)c1
",2.9565200000000003,0.90697353653,2.390472101183038
"CNC(=O)[C@H](C)CN(C)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1
",2.0823400000000003,0.905137181911,2.857155455201628
"CC(C)[C@H](O)CCNC(=O)N[C@@H](C)c1cccc(Cl)c1Cl
",3.7606,0.720431045089,2.9883071159780763
"C[NH2+]C[C@H](O)Cn1nnc2c(cnn2C)c1=O
",-2.9209,0.6210533928249999,4.116421371254187
"O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCC[C@H](Cn3ccnn3)C2)c1[O-]
",0.4084,0.634012567299,4.886658387448012
"O=C(Nc1ccnn1C1CCCC1)c1cc(Br)c[nH]1
",3.3411,0.8931002962450001,2.515980691776265
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
",4.11132,0.786294788224,2.411278302503579
"CC(C)Cc1ncc(C[NH+]2CCC(NC(=O)c3ccsc3)CC2)s1
",2.3804,0.827154383265,3.758715747133831
"O=C(NCC[NH+]1CCC(c2ccsc2)CC1)c1ccccc1[N+](=O)[O-]
",1.8486,0.613677075679,3.4702954669458723
"Cc1cc(C)c(CO)c(N2CC[NH+]3CCC[C@@H]3C2)[nH+]1
",-0.52286,0.783817285269,5.786242475700459
"O=C(C[C@H]1NC(=O)c2ccccc21)NCc1cccnc1
",1.5726,0.901430335522,2.6038279019442143
"CC[NH2+][C@@H]1[C@@H](n2cc[nH+]c2-c2cccs2)CCC1(C)C
",2.3437,0.898466214726,5.3236067634648165
"COc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OCc1ccccc1
",5.8428,0.412860572035,2.1858897018737893
"CC(=O)Nc1cccc([C@H]2OC(c3cc(Br)ccc3OC(C)=O)=NN2C(C)=O)c1
",3.5719,0.542475206341,3.0817914539790454
"CC(C)CCOc1ccc(NC(=O)C2C[C@H](C)O[C@H](C)C2)cc1
",4.2536,0.8177697852069999,3.0364348571202435
"O=C(Nc1nc(-c2ccccc2F)n[n-]1)c1[nH]nc(C2CC2)c1Cl
",2.7461,0.753304746822,3.5749217180171677
"C[C@H]1CN(C(=O)Nc2cnn(C(C)(C)C)c2)C[C@@H](C)S1
",2.9958,0.857571950432,3.605506763464817
"CCCc1c(C(=O)N(C)OC)cnn1Cc1ccccc1
",2.5173,0.76590994811,2.3413124600671096
"Cc1ccc(C(=O)NCCOCC(F)(F)F)c(F)c1
",2.44282,0.663640534296,2.051476092845784
"CC(C)[C@@H](C(=O)NN)N1CC[NH+](C)CC1
",-2.1688,0.302690662117,4.653328112800198
"CCc1c(C(=O)N2CCCC2)cnn1-c1ccc(OC)nn1
",1.4693,0.8632087220379999,2.3884991813625795
"C[NH2+][C@@H](c1ccc(Cl)cn1)[C@H]1CCCc2cccnc21
",2.4844,0.941902749173,4.006368832430333
"NC(=S)[C@H](NC(=O)N[C@@H]1CCOC1)C1CC1
",0.1392,0.629890311614,3.3645953874776535
"CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(O)cc2O)N3)cc1
",5.1238,0.351837279594,3.4975353706614163
"Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2Cl)cc1
",3.75312,0.614775300694,2.1145691804951845
"O=C(CSc1ncnc2sccc12)N1CCC[C@H]2CCCC[C@H]21
",3.9646,0.601123536276,3.1834902433096564
"CN(C)c1cncc([C@H]2CCCN2c2ncccn2)n1
",1.6741,0.8522852237459999,3.210119662066764
"CC(C)C[C@@H](C[NH3+])C[NH+]1CCC2(CCCCC2)CC1
",1.5198,0.764937019349,5.292275598183747
"C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc3sc4ccccc4n23)C1
",3.9291,0.630057887998,3.424591939228794
"C[C@H](NC(=O)NC[C@H](C)C[C@@H](C)O)c1noc(-c2ccc(Cl)cc2)n1
",3.1572,0.688701602136,3.4116727626307446
"O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
",3.4931,0.605362129524,2.3190584239602843
"Cc1cc(N2CCOCC2)ccc1NC(=O)CCS(=O)(=O)C1CCCC1
",2.51762,0.8195053283849999,2.312017015451188
"O=C(Nc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)c1cccs1
",3.9628,0.707158747306,1.864467394568857
"c1csc(C[NH+](C[C@H]2CCOC2)C2CC2)c1
",1.3319,0.8259892137520001,4.568326841130384
"COc1ccc(F)cc1C(=O)N1CCOC[C@@H]1C1CC1
",2.0853,0.853685120855,2.6758938663107976
"c1nc(C2CCC2)sc1C[NH+]1C[C@@H]2CCCC[C@H]2C1
",2.6155,0.896033331156,4.573917933575918
"COc1ccccc1COC1CCN(C(=O)N[C@H]2CCO[C@@H]2C)CC1
",2.5632,0.886492604571,3.1574268196346367
"COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)C[NH+]1Cc1cccc(C(F)(F)F)c1
",2.69082,0.558127533626,4.099254116852826
"C[C@H](NC(=O)N[C@H](C)C[C@@H](O)c1ccco1)c1ccc(Cl)s1
",3.8669,0.721745435904,3.5189494233634315
"C#CC[C@@H](C)OC(=O)[C@@H](C)c1ccc(OC)c(OC)c1
",2.7623,0.588465141331,3.1055016352596887
"COCCNc1cc(C)[nH+]c2cc(C(=O)[O-])ccc12
",0.38412,0.8060378710189999,3.8064898724069542
"CCc1ccc(C[C@@H]([NH2+]C)[C@@H]2CSCCO2)nc1
",0.8803,0.873843536967,4.41594248873985
"CC[NH+]1CC[C@H](CNC(=O)C2C[C@H](C)O[C@H](C)C2)C1
",0.2309,0.785960480696,5.0410421116899675
"COc1ccc(NC(=O)C(=O)NC[C@H](C)[NH+]2CCC[C@@H](C)C2)c2cccnc12
",1.0014,0.68019341033,4.176596938692226
"CCC(=O)N1c2ccc(S(=O)(=O)NC3CCCC3)cc2C[C@@H]1C
",2.5951,0.916428697852,2.7189031804316532
"O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)N1CCN(c2ccccc2)CC1
",3.4607,0.4013597268900001,2.4771203723211954
"COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
",2.4658,0.518279065131,1.981781059755164
"Cc1cc(NC(=O)N[C@H]2CCc3ccccc32)no1
",2.79202,0.8635475865760001,2.5632501962620573
"COc1ccc2nc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)sc2c1
",3.4721,0.44523134327,2.63278041134698
"[NH3+]C[C@H](C[C@H]1COc2ccccc21)c1ccccc1Br
",3.3409,0.898555188673,3.6765104769926666
"C/C=C(\C)C[NH+]1CCC([C@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1
",2.8442,0.512237285185,4.189053477283924
"C[C@H]1CN(CCCNC(=O)N[C@H]2CC=CCC2)C[C@@H](C)O1
",1.8936,0.60517125445,3.4531266853478084
"C=CCc1cc(F)ccc1OCC(=O)NN
",0.9229,0.343214467337,2.2117131606630167
"C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[NH+](C)C4)cc2)C1
",1.0907,0.606051250138,3.839193246337942
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1nc(C[NH3+])cs1
",-0.4691,0.7913883604549999,5.700205591499271
"CCc1nn(C)cc1NC(=O)CNS(=O)(=O)CC
",-0.1397,0.778663687165,2.6741567721457606
"C[C@@H](NC(=O)c1ccncc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1
",4.624,0.516435742335,2.456831983103388
"CCCCOc1cccc(-c2[nH]nc(C)c2C[NH2+]C)c1
",2.25722,0.762604819638,3.0099991962011536
"CN(C(=O)C1=Cc2cc(F)ccc2OC1)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",2.4157,0.8231268752750001,3.5815034082633987
"CCC1CCC([NH2+][C@H](C(=O)N2CCCC2)C(C)C)CC1
",2.1656,0.826361108168,3.7950883718053015
"CCN([C@H]1CCCC[C@@H]1C[NH3+])[C@H]1CSCC(C)(C)C1
",2.6407,0.857740670264,4.694461471429999
"CC(C)Cc1cc(-c2nccn2Cc2nnc3n2CCC3)n[nH]1
",2.0577,0.785680688242,2.9240189922620083
"CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)SC1=S
",5.33404,0.487805627549,2.448999934440762
"CCc1ccsc1C(=O)NC[C@@H](C)Nc1ccccc1
",3.5409,0.8332304786,2.5907840484970315
"CC(C)COc1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1
",3.72068,0.817785604647,2.9693383234666713
"C[C@H]1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCC3)[C@H](C)C1
",2.14038,0.890612668301,4.507031595285923
"CC(C)(C)OC(=O)NNC(=O)NCc1cn2ccsc2n1
",1.6347,0.7406949236570001,2.6535285010687755
"N/C(=N/OCc1cccc2ccccc12)C(F)(F)F
",3.1909,0.519899310171,2.370343283147159
"CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(OCc3cscn3)cc2)C(=O)O1
",2.9503,0.438162825271,3.247805949156408
"COc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc12
",5.5175800000000015,0.337033412815,2.247303210457023
"CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc1
",1.5711,0.6201149968540001,2.9610766478994797
"C[NH2+][C@H](c1ccc(Br)s1)[C@H](C)c1ccccn1
",2.9436,0.915538739992,4.064475819144705
"COc1cc(C(=O)N2CCC[C@H]2C(=O)N(C)C)ccc1OC(C)C
",2.1752,0.830638123478,2.515647117512927
"Cc1cc(N(C)[C@H](C)C(=O)[O-])ncc1[N+](=O)[O-]
",-0.12718,0.5516497663000001,3.6730983240885857
"Cc1cn2c(=O)cc(COc3cccc(NC(=O)CC(C)C)c3)nc2s1
",3.62802,0.699535467508,2.3923137887260424
"Cc1ccc(CNC(=O)NCC(=O)NC[C@@H]2Cc3ccccc3O2)cc1
",1.91412,0.746663733061,2.4959313296137893
"CCc1ccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1
",3.01702,0.85957710006,2.3447148632448087
"CC(C)CCC(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(C#N)cc2)CC1
",2.90928,0.873696580654,2.6002364065368666
"Cn1cnnc1SCC(=O)N1CCN(CCOc2ccccc2Cl)CC1
",1.7838,0.670609967105,2.2119107202328903
"CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc21
",4.3519,0.452878159768,2.2864867805254754
"CC(C)CC[C@H]1CCC[C@@H]1NC(=O)Cn1cnnn1
",1.3942,0.852287490853,3.2998860654440487
"C[C@@H](C[C@@H]1CCCO1)[NH2+][C@@H](c1cccc(F)c1)c1ccccn1
",2.8311,0.883948447417,3.9817539515519305
"O=C1OCCN1CCN1C=[NH+][C@H](c2ccccc2)[C@H]1[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1
",-4.4476,0.454839753125,5.326627443450441
"O=C(CN1C(=O)C[C@H](c2ccco2)Sc2ccccc21)NCc1ccc(F)cc1
",4.3052,0.652950762677,2.8143630473856387
"CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
",4.1610000000000005,0.749633777067,2.9073236284543413
"Cc1cc2ncn(C[C@@H](O)C[NH+]3CCC[C@@H]3C(=O)N(C)C)c2cc1C
",0.14954,0.831913003837,4.592460722496965
"Cn1ncnc1CCNC(=O)c1cccnc1OCC(F)(F)F
",1.1237,0.869953102443,2.526919340281527
"Fc1cccnc1CN[C@@H]1CCCOc2c1ccc(Cl)c2Cl
",4.5310000000000015,0.851548630027,3.001808845688533
"Cc1cccc(C[S@@](=O)CCCC(=O)Nc2c(C)cc(C)cc2C)c1
",4.58788,0.752959299408,2.7173670161261008
"Cc1cc2c(cc1C)O[C@H](C(=O)NCC(=O)N1CCc3sccc3C1)C2
",2.36954,0.903092297335,2.9979015832520433
"Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1Cl
",2.89562,0.5849827368949999,3.8176873241734515
"COCCCN(C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",1.9681,0.770217996451,2.745977270122701
"COc1ccc(NC(=O)Cn2c(Nc3cccc(F)c3)nc(C)cc2=O)cc1F
",3.22082,0.653501013446,2.242777742034044
"Cc1cc(C)cc(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)c1
",3.0966400000000003,0.8932109898739999,2.498773981418253
"C[C@H]1CCCCC[C@@H]1Nc1cccc(F)c1C#N
",4.07808,0.768502289826,2.8688330908978728
"CC[C@H](NC(=O)NC[C@@H](C)c1ccsc1)C(=O)N1CCOCC1
",1.7882,0.835920293805,3.1720660073194016
"OC[C@@H]1CCO[C@@H]1C1CCOCC1
",0.8104,0.704499947282,3.608541649256294
"CC(=O)N1CCc2ccc(S(=O)(=O)N3[C@H]4CCCC[C@H]4C[C@H]3C)cc21
",2.9373,0.8053613948720001,3.4568375977955803
"CC(C)CC[NH2+]C1(Cc2cc(-c3cccc(O)c3)on2)COC1
",1.9682,0.8232370347669999,3.50952912208626
"COc1ccc(-c2nc3cnccn3c2NCCC(=O)NC2CCCC2)cc1
",3.2657,0.6476710100240001,2.3799748992592864
"Cc1cc(C)n(-c2ccccc2NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
",4.2350400000000015,0.541949676535,2.199945137051145
"COc1ccccc1[C@H](NC(=O)CCc1cscn1)c1noc(C)n1
",2.68152,0.6953791794320001,3.125760076326772
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)C1(O)CCSCC1
",1.4815,0.8524400457260001,3.7033455512427658
"CC(C)Oc1ccc(C#N)cc1N[C@H](C)C(=O)Nc1ccc(Cl)cn1
",3.832980000000001,0.793333316125,2.7541034709756005
"Cc1ccc(CN(C)c2nc(Cl)ncc2F)o1
",2.80692,0.786153427422,2.6274056980435017
"CCn1cnnc1[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(N)=O)C1
",1.6891,0.6559329393600001,3.0151907906124844
"CCCCn1c(/N=C/c2ccc(F)cc2)nc2ccccc21
",4.7261,0.598289130651,2.173937299494449
"Cc1ncc2c(c1CNC(=O)[C@@H]1CC(=O)OC13CCCC3)CC[NH2+]C2
",0.50162,0.7980694187430001,4.621613147246129
"COc1ccc(-c2cc(C(=O)NCC(C)(C)[NH+](C)C)sc2C)cc1
",2.38502,0.8429668404459999,3.0132384844633915
"CNc1cc(C(=O)NCC2(O)CCSCC2)cc(Cl)n1
",1.7646,0.7438519872470001,2.8707987624244047
"O=C(NCc1nnc2ccccn12)C1=Cc2ccccc2OC1
",1.8215,0.806734031454,2.4455381892634267
"O=C(OCc1nc2ccccc2s1)[C@H]1SCCc2ccccc21
",4.3701,0.635234272342,2.9924885452506587
"Cc1ccc(CC(=O)N2CCC[C@H](C)C2)cc1
",2.79602,0.7613848378820001,2.1192908066060703
"C[C@H]1SCCC[C@@]1(O)Cc1ccc(Cl)s1
",3.5906,0.857214519497,3.9285537572069664
"CCN1C(=O)/C(=C(\C#N)c2nc3ccccc3s2)c2ccccc21
",4.097180000000002,0.504986371646,2.5328053792408536
"C/C(=N\NC(=O)CSCc1ccccc1)c1ccc(Br)cc1
",4.2227,0.58081124017,1.9604530275164256
"O=C(Cc1ccccc1[N+](=O)[O-])NC[C@H](O)c1ccc(Cl)cc1
",2.6405,0.624947567063,2.4009998150470384
"O=C(NCCCOCC(F)(F)F)Nc1cccc(Cl)c1
",3.4305,0.774559594817,2.0104285226641654
"CCOc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1F
",4.7835,0.838145234321,1.7772125859494103
"CNC(=O)NC1=N[NH+]=CN[C@@H]1C(=O)[O-]
",-4.9405,0.310290354654,5.35187151086251
"Cn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCC5(CC4)OCCO5)C3)ccc21
",1.9445,0.722549470731,3.5521354288464733
"C[C@]1(C(=O)NC2CCCC2)CN(c2ncccn2)CCO1
",1.1307,0.915274134,3.110942151628956
"O=[N+]([O-])c1cccc(C[NH2+]Cc2ccsc2)c1
",1.9199,0.653624716126,3.2815438188892214
"CC1(C)C(N2CC(=O)N[C@H](c3ccccc3)C2=O)C1(C)C
",2.1207,0.908536815089,3.10994037267021
"C[NH+](Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)C(C)(C)CO
",2.2938,0.625823783766,3.7907453252827703
"COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)c(C)n1C[C@H]1CCCO1)CC2
",3.37314,0.5973726137200001,2.9696312500462323
"C[C@@H](NC(=O)CCc1ccc(Cl)cc1)c1ccccc1
",4.15,0.8453671929500001,1.9437848582136292
"CCOC(=O)c1ccc(CNC(=O)Nc2cccc(N3CCCCC3)c2)o1
",3.7683,0.733081806952,2.108402884914943
"CSCC[C@H](C)NC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C
",2.06884,0.804560414593,3.250202620471508
"CCOC(=O)c1c(C)[nH]c(C(=O)Nc2c(C)cc(C)nc2Cl)c1C
",3.72578,0.631873410095,2.397867178990017
"C[C@H](CCC(C)(C)C)NC(=O)C(=O)Nc1cccc(Cl)c1F
",3.7486,0.802940535226,2.75181210449869
"C/[NH+]=C(/NCc1cccc(CO)c1)N1CCN(c2cccc(OC)c2)CC1
",0.1657,0.531274560454,2.7098904588794426
"CC1=CC(C)=NC(=O)[C@H]1CNC(=O)c1oc2ccccc2c1CS[C@H]1N=C(C)CS1
",4.4507,0.685001592615,4.341155046060438
"COCCS[C@@H]1C[C@H](C)CC[C@H]1C#N
",2.69438,0.670202705461,3.844084360666949
"Cc1ccc(C(=O)N(C)CC(C)(C)O)cc1Br
",2.60042,0.929335252404,2.304276372050348
"Cc1csc2[nH+]c(Cn3c(-c4ncccn4)noc3=O)cc(=O)n12
",0.13852,0.53687285585,3.8276776200435285
"O=C(N[C@H]1C(Cc2ccccc2)=Cc2ccccc21)c1ccccc1
",4.7974,0.7012219157619999,2.570830398572092
"Cc1ccc(N)c(S[C@H](C)C(=O)NCCC(C)C)c1
",3.22012,0.6116070423800001,2.6093167203262286
"O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1cccs1
",-1.2442,0.8062159940320001,4.6092966135635445
"CC1(C)CCC[C@@]1(C(=O)[O-])[NH+]1CCNCC1
",-1.8267,0.61848286955,5.25515189591804
"Cc1ccccc1N/C([S-])=C(/C(=O)c1ccc(F)cc1)[n+]1ccccc1
",4.08962,0.308414240351,2.7628590112931843
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)N[C@H](CO)c1ccc(Cl)cc1
",0.7398,0.628443447263,4.332881062741544
"C[C@@H]1CN(C(=O)CSCc2cccnc2)c2cc(F)ccc2C(=O)N1
",2.619,0.908781159078,3.0691371890028254
"Cc1cc([C@H](C)NC(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(C)o1
",1.7368400000000002,0.8735986728299999,2.8650914644926093
"CSCc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1
",4.8101,0.606516806826,2.315718655773773
"CC(C)c1nc(CNc2ccccc2Sc2ccccc2)no1
",4.9563,0.664787768248,2.284045628312525
"CCOCCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",3.838,0.74426777068,2.0961005902815266
"O=C(NCc1ccnc(OCC(F)F)c1)N[C@@H]1CCCc2ccccc21
",3.6023,0.805487054695,2.8703110219214807
"COc1cccc(-c2noc(CSCC(=O)NC3CCCC3)n2)c1
",3.0372,0.820145741206,2.175295880913096
"CCCCCC[C@@H](C)[NH2+][C@H]1CCc2cc(N)ccc21
",3.1784,0.566076311537,3.9668732449312296
"CC(C)Oc1ccc([C@@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
",4.3239,0.7613088226350001,2.8237088327454085
"COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)NNc3ccccc3)c(C)c21
",3.82392,0.4978363289,2.52153966881734
"C#CCC[NH2+]C[C@H](CC)CCO
",-0.0183,0.4207233526,4.8733663106488745
"CCc1[nH+]ccn1CCC(=O)N1CCc2onc(-c3ccccc3F)c2C1
",2.6337,0.6921378805570001,3.4404383878735247
"COc1cc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)ccn1
",2.3201,0.651748523533,2.015350404333157
"C[NH+]1CCC(CCNC(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)CC1
",0.9351,0.725524153654,3.720450810979159
"Cc1noc(C)c1C[C@H](C)NC(=O)N[C@@H](CCO)C1CCCCC1
",2.8529400000000003,0.708565514488,3.361543289859034
"CCc1ccsc1CNCc1c(OC)ncnc1OC
",2.4075,0.8494801004889999,2.756910937091842
"C[C@H]1CC[NH2+][C@@H](c2ccc(C3CC3)cc2)S1
",2.6514,0.8290401356139999,4.263152486899972
"COc1cc(C[NH+](C2CC2)[C@@H](C)C2CC2)cc([N+](=O)[O-])c1O
",1.6548,0.5980061212650001,4.262633881974606
"COc1cc(Br)cc(C[NH+](C)C2CCC(OC)CC2)c1O
",2.1356,0.849814688971,4.0256904579297785
"Cc1cnn(-c2ccccc2)c1NC(=O)c1ccnc(-n2cncn2)c1
",2.40872,0.6133653424000001,2.449204185819936
"CC(C)[C@@H](NC(N)=O)C(=O)Nc1cccc(F)c1C(=O)[O-]
",-0.1794,0.7192915216820001,2.9429626354074716
"Cc1ccsc1[C@H]1N=C2C=NN(C(C)C)[C@@H]2N1
",2.13522,0.873892085573,4.698445049913934
"COc1ccccc1[C@@H](NC(=O)CCSC)c1nccn1C
",2.3874,0.8516127444220001,2.704774070786016
"C[C@H]1[C@@H]([NH2+][C@H]2C=CCCC2)CC(=O)N1Cc1ccccc1
",1.8481,0.8478420872669999,4.276770821539487
"CCCCOCCNC(=O)c1ccc(C)cc1F
",2.68062,0.755542442418,1.8178541952226848
"COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)N(C)Cc1scnc1C
",4.104419999999998,0.72565615993,2.9569087357984234
"Cc1ccsc1[C@H](C)[C@H](C)[NH2+]C(C)C
",2.52032,0.788471887348,4.429761990355954
"C[C@H](C(=O)NCc1cn(-c2ccccc2)nn1)c1cccc(F)c1
",2.8263,0.7795905937530001,2.574758617384294
"CC(C)CCn1nccc1N
",1.5114,0.721785781497,2.547460336297229
"CCc1cc(CNCc2ncc(-c3ccccc3)s2)on1
",3.6503,0.734614437676,2.4214671936331627
"O=S(=O)(N1CCCCC1)N1CCC[C@@H]1c1ccncc1
",1.9492,0.861018107617,2.7229308026503194
"O=C(NC[C@H]1CCCOC1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1
",4.5139,0.7027729013089999,3.085262159137141
"O=C1NC2(CCCCC2)C(=O)N1Cc1ccc(F)cc1Cl
",3.2338,0.8391750400929999,2.6485062741416208
"Cc1cc(Br)ccc1NC(=O)NCCNC(=O)N(C)C
",2.15022,0.735767662358,2.0705747697504115
"COc1cccc(NC(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1
",3.4501,0.558090156827,1.9264607916612773
"CC(C)([NH2+]C[C@@H]1COc2ccccc21)C(=O)[O-]
",-0.7455,0.780442414319,4.135090111025055
"Cc1ccc([C@]23CCC(=O)N2[C@H](C(=O)Nc2ccc4c(C)cc(=O)oc4c2)CS3)cc1
",3.93914,0.610533613295,3.38077124510235
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCC[C@H]2CCC[C@@H]21
",4.63052,0.812691860403,3.2128633580961754
"Fc1ccc(C[NH2+]Cc2cccc(Cl)c2)cc1
",2.7427,0.854985826853,2.8179858911027225
"C/C=C/COC(=O)CCc1ccc(C#N)cc1
",2.61018,0.574029502881,2.1833915818405565
"COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1
",2.2931,0.7550821092739999,2.901517344445692
"O=C([O-])C[NH+](Cc1c(F)cccc1Cl)C1CC1
",-0.2237,0.818986945748,4.394285371823462
"CN(Cc1ccc(O)cc1)C(=O)c1ccccc1
",2.6644,0.8936361032629999,1.5428579599285666
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
",1.8374,0.5153413046540001,3.0378289622997245
"Cc1cc(C(=O)NNC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
",2.07272,0.6434217504649999,2.087770053998604
"COC(=O)C(C)(C)c1ccc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)cc1
",2.7997,0.633297236452,2.3880801138289165
"C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
",0.7397,0.644015317845,2.4921405856119914
"CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1cccc(C)c1
",1.67152,0.827298309504,3.993925215451634
"Cn1ncnc1CCNC(=O)Nc1ccc(OC(F)F)c(F)c1
",1.9198,0.853346019449,2.3932563595122964
"O=C(CSc1nnnn1-c1ccc(C(=O)[O-])cc1)Nc1nc(-c2ccccc2)cs1
",1.8801,0.437222384514,2.4978342449397832
"C[C@@H](CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]
",-1.8222,0.695779117032,3.5457581682900288
"Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NCCOc3ccc(F)cc3)nc21
",0.5697,0.661261235518,2.216480912013713
"CC1(C)O[C@@H](CO)[C@H](C=O)O1
",-0.3023,0.582979327983,3.7151650444236592
"CC[NH2+][C@@H](C)[C@@H](O)c1c[nH]nc1-c1ccccc1
",1.0819,0.748739456747,4.23332539859018
"C[N+](C)([O-])CC[C@H](c1ccc(Cl)cc1)c1ccccn1
",3.8312,0.600289454609,2.9895438663107967
"CCSCc1ccnc(NC2CCN(C(=O)CC)CC2)c1
",3.1476,0.8647215292120001,2.403161312739861
"COc1ccc(Cc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cc1
",3.60642,0.500814848333,2.1016789982752684
"COc1ccc(NC(=O)CSc2nn3cnnc3s2)c(C)c1
",2.23362,0.722021966315,2.4266134670768675
"CNC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1
",2.1103,0.782636051857,1.7050258666014404
"COc1cc([N+](=O)[O-])ccc1Oc1nc(Cl)ncc1C
",3.14752,0.482268160464,2.341618452734094
"Nc1nc(Cc2nc3ccc(Br)cc3s2)cs1
",3.6883,0.7598694434829999,2.472114619517166
"COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccc(F)cc2)c1C
",4.495419999999998,0.524746508041,2.043280268897566
"CN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(C[C@H]1CCCO1)C2=O
",1.7971,0.915069526499,3.2916971338274847
"CC(C)(C)NC(=O)[C@H]1CCC[NH+](C2CCN(CCc3ccccc3)CC2)C1
",1.9031,0.833401471677,3.9580638829583537
"Cc1nc(CSCC(=O)N[C@H](C)Cc2c(F)cccc2F)cs1
",3.71032,0.799212295254,2.830881786200884
"Cc1sc(C(=O)[O-])cc1Br
",1.18252,0.7212734163060001,3.3796125619417854
"O=C(NCc1ncccc1F)Nc1cnc(-c2ccccc2)s1
",3.6659,0.747163989258,2.3923411507005845
"Cc1ccc(C)c(NC(=O)NCc2cccn2Cc2ccc(F)cc2)c1
",4.61404,0.661838793205,2.0196367659709367
"O=C1CSc2ccc(C(=O)OCc3cccc(C(F)(F)F)c3)cc2N1
",4.1066,0.798717894671,2.2873400273854347
"Cc1ccccc1[C@@H](C)NC(=O)c1cnn(C(C)C)c1C
",3.5718400000000003,0.910367691935,2.60153454560254
"O=C(c1cnc(Cc2ccccc2)s1)N1CC[C@H](Nc2ccccc2)C1
",4.0605,0.7161798642849999,2.599237255687713
"COCCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cccc(OC)c1
",3.69172,0.5811641534449999,2.7202473545418973
"CSC[C@@H](C)N(C)C(=O)[C@@H]1CN(C)CCO1
",0.5269,0.7384949522480001,3.72942441658808
"C[C@@H](c1ccccc1F)N(C)C(=O)CNC(=O)c1ccccc1
",2.7751,0.917004612857,2.3015130362008858
"CC(C)C[C@H](C)Oc1cc(CNC(=O)N(C)C2CCS(=O)CC2)ccn1
",2.9475,0.780889285983,3.478253714229173
"c1cncc(-c2nc(N3CCCC3)c3c4c(sc3n2)CCC4)c1
",3.8422,0.696065641222,2.332831411769821
"COc1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)cc1OC
",4.008,0.722189434354,1.9675455422576
"Cc1ccc(/C=C(/C#N)C(=O)N2CCCCCC2)cc1
",3.3046,0.599215417765,2.0454712609784824
"Cc1cc(C(=O)NCCC/C(N)=N/O)sc1Br
",2.0754200000000003,0.256214088661,2.647885645385708
"Cc1onc(-c2ccccc2)c1C(=O)O[C@H](C)[C@@H]1CCOC1
",3.23182,0.798588392544,3.120950588996399
"CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(CSc3ccccc3)s2)c1
",4.6772,0.526314216077,2.142987929278048
"CCc1nnc(NC(=O)N(C)Cc2ccc(Cl)nc2)s1
",2.8128,0.8756132357340001,2.3962416195672613
"O=C(NNc1cccc(Cl)c1)[C@H]1CCC[NH+]1Cc1ccccc1
",2.0306,0.738127161823,3.9454254597613327
"Cc1c(NCc2sc(N(C)C)nc2-c2ccccc2)cccc1C(N)=O
",3.89552,0.671331724101,2.3131725874615534
"CCOc1ccc(-c2nnc3sc(NC(=O)c4ccccc4)nn23)cc1
",3.5038,0.572058595878,2.082282930759206
"CC(C)(C)NC(=O)CNc1ccccc1OC[C@@H]1CCCO1
",2.571,0.845934310082,2.5785619119770846
"CCCC[C@H]([NH2+]C(C)C)[C@H]1CCO[C@]2(CCOC2)C1
",2.1027,0.805249701021,5.165122258846695
"C[C@H]([NH2+][C@@H]1CCc2n[nH]cc2C1)c1ccc(N2CCCS2(=O)=O)cc1
",1.1315,0.867403362472,4.569919127326943
"CCOc1cc(Cl)ccc1CNC(=O)Nc1cnccc1C
",3.76382,0.8556139345270001,2.040300280263679
"COc1ccc([C@H]2[C@@H](C(=O)NCc3ccccn3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
",4.9005,0.379070945806,3.0373467193070223
"O=C(NC[C@H](O)COC1CCCCC1)c1cc2n(n1)CC[NH2+]C2
",-0.5999,0.6788815944040001,3.92762355571868
"Cc1cccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[n-]2)n1
",2.66092,0.5889607607890001,3.25221616115698
"COc1ccc(CNC(=O)[C@@H]2CCO[C@H]2C)cn1
",1.1314,0.8811085112899999,3.1436765298118994
"CC(C)n1cnc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)c1
",3.0127,0.84211945421,3.549238025457062
"Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2
",3.70944,0.537473309133,3.0086919068248434
"CCCCn1c(N)c(N(CC)C(=O)c2nc(Cl)ccc2Cl)c(=O)[nH]c1=O
",2.2874,0.723858829801,2.608447291661461
"Cc1ccc(NC(=O)Cc2nc(C[NH+]3CCCSCC3)cs2)cc1
",2.15452,0.859734966418,3.860095874909376
"O=c1[nH]nc2ccc(N3CCN(c4ncccc4Cl)CC3)nn12
",0.7926,0.7596651924760001,2.4714336880140184
"Fc1ccc(COc2ccc(Br)cc2CNn2cn[nH]c2=S)cc1
",4.16499,0.57730836039,2.4924247772341652
"CC[C@H](C)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
",0.982,0.911946082293,2.9327855577482875
"OC[C@H]([NH2+]Cc1cccc2c1OCCCO2)c1ccc(Cl)c(F)c1
",2.4374,0.868482982272,3.6943365438056968
"CCOC(=O)NCCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1
",3.50164,0.8190420325650001,2.083164606515851
"C[C@H](O)C[C@H](C)CNC(=O)c1ccccc1O
",1.529,0.7338800443539999,2.7597980181413604
"N#CCCn1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2)n1
",1.69418,0.831244418337,2.562285646799383
"Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2=O)cc1
",4.2389199999999985,0.630337390091,2.32110858956065
"CCOCc1cccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
",3.3652,0.887346551859,2.9249666615172814
"CSCCCCNC(=O)c1cnc2nc(C)ccc2c1[O-]
",1.88482,0.829683056472,2.8577364496368616
"Cc1cc(C)cc(OCCC[NH+](C)CC(=O)N2CCC(O)CC2)c1
",0.57034,0.73030813641,3.596669284783085
"C[C@@H]1CO[C@H](c2ccccc2Cl)CN1Cc1cnnn1C
",2.4305,0.8732395622169999,3.5780230500440107
"CCOC(=O)COn1c([O-])c(-c2cc3ccccc3o2)[n+](=O)c2ccccc21
",2.0343,0.389844756413,3.1484783138934334
"COc1cccc(C[NH+]2CCN(C(=O)c3cn(C4CCCCC4)cc(C(=O)NC4CC4)c3=O)CC2)c1
",1.7952,0.620518642222,3.390143367865094
"CSc1cccc(NC(=O)CCSc2ccccc2)c1
",4.5294,0.760137230509,1.8384614187336137
"Cc1ccc(C)c(C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)c1
",4.1463800000000015,0.747710551592,2.1581000273854336
"CN(Cc1ccc(Br)cc1)C(=O)c1cccc(N(C)C)c1
",3.7873,0.815030288116,1.8447746549149289
"CCCN([C@@H]1CSCCC1(C)C)[C@@H]1CCC[NH2+]C1
",1.9559,0.8478484916660001,5.079005036599231
"C[NH2+][C@@H](c1ccc(Br)cc1)c1ccccc1SC
",3.4536,0.834615608751,3.4315664607121783
"C#CCN1CCC(C(=O)NC(C)(C)c2ccc(F)cc2Cl)CC1
",3.1756,0.844200686978,2.5758452674793286
"O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
",2.958,0.620148393182,2.2062934174593227
"O=C(c1cc(Cl)c2ccccc2c1O)N1CC[C@H](C[NH+]2CCCCC2)C1
",2.7297,0.864168585414,3.7972390219214813
"Cc1ccc(NC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1C(N)=O
",1.32852,0.775171537304,2.8954058435662766
"CCOc1ccccc1NC(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1
",4.0577,0.659552561932,2.1548110753673786
"N#Cc1ccccc1OCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)o1
",5.3597800000000015,0.401128494389,2.4248650157183587
"CCc1nn(C)c(OC)c1CNC(=O)N1CCC[C@@H]1c1ccc(C)c(C)c1
",3.65464,0.8506008071439999,3.01391826352661
"CC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cccc(C)c1
",2.51732,0.85615849117,2.5481338313457598
"O=c1oc2ccccc2n1CCC[NH+]1CCC[C@H]1Cn1cncn1
",0.3236,0.7237986635320001,4.363550207599692
"CCOC(=O)N1CCC([NH2+]C[C@H]2C[C@H]2c2ccccc2)CC1
",1.9744,0.908695425435,3.808329950260136
"CN1CCN(C(=O)[C@H]2CCCN2c2cccc(F)c2C#N)CC1
",1.44018,0.836775201031,2.765097045076624
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1
",3.9359,0.54456710311,3.187152043440757
"C/C(=N\NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)c1cccc2ccccc12
",4.523,0.390434405826,2.2642160916712104
"O=C([O-])CSc1nnc(C2CC2)n1-c1cccc2ccccc12
",2.1399,0.6749381702320001,2.5778698429039033
"O=C(N[C@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1)c1sccc1Br
",3.7848,0.689734656814,4.207123772063397
"CC(C)CN(C(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2C)c1)C1CC[NH+](C)CC1
",2.0564,0.806726756198,3.930366618061088
"CC(C)N1CC[C@H](Nc2ccc(CO)cc2)C1=O
",1.6001,0.85817236098,2.6692126507574265
"COc1c(F)c(F)cc2c(=O)c(C(=O)NC(C)(C)CO)cn(C3CC3)c12
",2.1239,0.852744775614,2.6861324994971056
"O=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc(F)cc2)c1)c1ccccc1
",4.8566,0.660041498686,2.46568497455638
"CN(C)c1cc(CNC(=O)CSC(C)(C)C)cc[nH+]1
",1.7146,0.901183045161,3.607167495560717
"C[C@@H]1C[C@@H](N2CCN(c3ccc4nncn4n3)[C@H](C)C2)C(=O)O1
",0.3388,0.7561962403839999,3.9101144462810815
"C[C@@H](CCc1ccccc1)[NH+]1CCC(C(=O)Nc2cnccn2)CC1
",1.7313,0.8490853979590001,3.6629395547250847
"C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N1CCN(C(=O)c2ccco2)CC1
",2.8571,0.8801469864939999,2.472833719497876
"C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC[N+](C)(C)C
",2.5313,0.8045262634199999,2.8522496311325973
"COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1C(F)(F)F
",5.1284,0.6949216378749999,2.071478258535473
"C[C@H]1CC(C(=O)NN2CCCCC2)C[C@H](C)O1
",1.7071,0.8049166149979999,3.349333511452397
"C[C@H]1CN(C(=O)Cn2cc(SCC(=O)Nc3ccc(F)cc3)c3ccccc32)C[C@H](C)O1
",4.147,0.545710177782,3.050542651297718
"C[NH2+]Cc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NCc2ccccc2)nn1
",-1.419,0.592183155351,5.749772086840142
"Cc1ccc(CN2CCN(c3cc(C4CC[NH2+]CC4)nc(C)n3)CC2=O)cc1
",1.38304,0.879680205175,3.2727135275686465
"O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
",4.6433,0.5721659647890001,4.0634232808574735
"CCOCC[NH+]1CCN(Cc2noc(-c3cccc(C)c3)n2)CC1
",0.7820199999999999,0.772696426627,3.460185331462545
"O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NC[C@@H]1CCCO1
",2.3581,0.800404314456,2.6333331532498465
"COCCCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n(C)c2=O)C1
",1.3026,0.796932775694,2.6441229969734543
"Cc1ccc2c(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)cc(=O)oc2c1C
",3.85314,0.500986263918,2.8649045761850225
"CCC[C@H]1CC[C@H](O)[C@H]([C@@H]2CCOC3(CCOCC3)C2)C1
",3.5395,0.845137137295,4.503226722575928
"O=C(NCc1nccc2ccccc12)N[C@H](c1ccccc1)c1ccccn1
",4.2186,0.532139481903,2.635154174432809
"Cc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)c1csnn1
",2.03684,0.82326564358,2.9988164702668167
"CC[C@@H]1CCCCN1c1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1N
",1.7328,0.832311970007,3.8586775949441225
"Cc1cccc(OC(=O)CS(=O)(=O)Cc2cccc(Br)c2)c1C
",3.5863400000000003,0.557533877539,2.2396298828639445
"Cc1nc(CNC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)no1
",0.49232,0.658921044113,3.4029442967994146
"O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCC2(CC1)C(=O)Nc1ccccc12
",2.9084,0.623341806201,2.976526234198825
"CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N2CCCc3cccc1c32
",2.58448,0.74986999198,4.060793568158186
"Cc1ccc([C@H](C[NH3+])N(C)[C@@H](C)Cc2cccs2)c(C)c1
",3.2109400000000003,0.8593478898870001,3.6603189386381754
"Cc1ccc(SCC(=O)N(C)[C@@H](C)CC(C)C)nc1
",3.37512,0.7346073091740001,2.808342964670121
"C[C@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)[C@H]1CCCO1
",2.8986,0.734966406666,2.886247842152424
"CCSCC[C@H](C)N(C)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",3.9193,0.6878390431820001,3.492850823278845
"CNC(=O)CCN(C)C(=O)COc1ccc([N+](=O)[O-])cc1
",0.5681,0.596189071676,2.059651717598161
"CC[C@H](C)[C@H](C#N)Sc1ccccc1Cl
",4.37038,0.698081171621,3.378150165676544
"O=C(CCc1cccc(F)c1)c1cc(F)c(F)c(F)c1
",4.0585,0.452152767661,1.9757174737131145
"CCC(=O)NCCOc1cccc(C)c1
",1.90002,0.7533773754690001,1.6574122396830386
"CN(C(=O)CSc1nnc(NC[C@@H]2CCCO2)s1)C1=CCCC1
",2.7473,0.7555784815809999,3.2856228668553036
"CN(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2C=C[C@@H]([NH3+])C2)CC1
",-1.8764,0.657615217928,4.061814455772509
"COc1ccccc1[C@H](C)CC(=O)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",3.612,0.505628810056,2.7786819808255903
"Cc1ccc(NC(=O)N2CCN([C@@H]3CCOC3=O)CC2)cc1Cl
",2.11342,0.8429066850910001,2.683634796555916
"CCc1noc(CN(C)C(=O)NCc2ccccc2C[NH+]2CCC[C@@H](C)C2)n1
",1.7884,0.7661788826420001,4.176415051197582
"OCC1=CN=N[C@H]1c1cccs1
",2.1312,0.7468258105760001,3.9923193576019207
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1
",2.0327,0.632957832367,1.9690917211253536
"C[C@@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",-0.3327,0.543088634349,4.554402759475235
"O=C([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
",0.6212,0.779510421235,2.612522612163572
"C[C@H]1C[NH+](C)CCN1Cc1ncc(Cl)n1C
",-0.2077,0.803914676336,4.854397485379754
"Cc1ccc(F)c(NC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1
",3.20942,0.7844614589810001,3.5411303274904014
"COCc1nc2n(n1)C[C@H]([NH2+][C@@H]1C[C@H](C)CC[C@@H]1C(C)C)CC2
",1.7635,0.90560860046,4.916876702054474
"Cc1nc(NC(=O)COc2ccccc2N)ccc1Br
",2.75222,0.837404075077,2.082245465721108
"COc1c2c(cc3c1[C@@H](C#CCNc1ccc([N+](=O)[O-])cc1C)[NH+](C)CC3)OCO2
",1.86792,0.45758779673,4.379487715743696
"CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2Cl)cc1
",4.03642,0.6137403182819999,3.2086481972869123
"COc1ccc2c(c1)C=C(C(=O)N(Cc1ccccc1)[C@H](C)CCO)CO2
",3.2707,0.802397737369,2.9288841776125256
"S=C(NCCN1CCOCC1)NC1CCCCCC1
",1.5055,0.61052885221,2.108751416051991
"C[C@H]([NH3+])C[C@H](C)[C@@H]1CCc2cccnc21
",1.768,0.808275705265,4.262764535367909
"Cc1cnc2nc(-c3cc4ccccc4cc3N)[nH]c2c1
",3.66872,0.50630016624,2.360420921819306
"CCNc1nnc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)s1
",0.39018,0.8285918921709999,2.9002662924969482
"COC(=O)C1(c2ccccc2)CCN(C(=O)c2cc(C)oc2C)CC1
",3.24344,0.7914441728020001,2.328138708704115
"CCc1nnc(NC(=O)C(C)(C)Nc2ccc([N+](=O)[O-])cc2)s1
",2.8379,0.615862695204,2.469946366380426
"CCOC(=O)CN(CC)C(=O)Cc1cccc(O)c1
",1.3463,0.796945792627,2.017486813347002
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCc4nc(-c5ccc(C)cc5)oc4C)N3N2)cc1
",5.25994,0.521895510244,3.91300019160915
"CC(C)(C)c1cc(NC(=O)C(=O)N[C@H](c2ccccc2)c2ccccn2)no1
",3.2114,0.669300197284,2.899948785007531
"COCC[NH+](C)[C@H](C)C(=O)NC(=O)NC(C)(C)C
",-0.8397,0.631882448627,4.270859571322818
"CCn1nnc(NCc2ccc(C)cc2)n1
",1.61352,0.852355847623,2.213573224512212
"CO[C@H](C)c1noc(CNc2ccc(Sc3ccccc3)cc2C)n1
",4.84872,0.6252029182150001,2.950654307096002
"CCO[C@H]1CCC[NH+](Cc2csc([C@@H](C)OCC)n2)C1
",1.8244,0.839851835386,4.897174568809102
"CN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(Cl)cc1
",3.3617,0.795651797789,1.8536914213254825
"CC(C)[C@H]([NH2+]Cc1cc[nH]c1)c1nc2ccccc2[nH]1
",2.3517,0.654589422749,3.9177894233399737
"COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)CN1Cc1cccc(C(F)(F)F)c1
",4.10792,0.546117206004,3.1266845301320227
"COc1cc(OC)cc([C@@H]([NH3+])c2cncc(Br)c2)c1
",2.1926,0.940646084043,3.261520664661582
"Cc1ccc(F)c2c1N(C(=O)CN1C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C1=O)CCC2
",2.2204200000000003,0.595725721647,4.436303332676252
"COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1OC
",2.60092,0.7899206068119999,2.8392996558035613
"O=C(NCc1ccccc1Cn1cccn1)[C@@H]1Cc2cc(Cl)ccc2O1
",3.2047,0.741688878175,2.7295392405449626
"CN(C)C(=O)c1ccc(N[C@@H]2CCC[C@H]2C(=O)[O-])nc1
",0.1139,0.865976291118,3.4571745956326474
"CC[C@@H](CCO)CNC(=O)/C=C/c1c(Cl)cccc1Cl
",3.5314,0.738502746474,2.831846558618489
"CC(C)[NH+]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1
",3.52828,0.816223049442,3.7844038054237608
"C[NH+](C)CCSCC(=O)c1ccc(O)cc1O
",0.1582,0.513925942328,3.489560227325507
"Cc1nn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c(C)c1Br
",1.93404,0.8420225892059999,2.9193158153488525
"O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c1
",2.5627,0.455361308601,2.205361689267706
"Cc1cncc(NC(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)c1
",1.91462,0.789315227096,4.032609061722564
"CC(=O)Nc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)s1
",3.0985,0.713508371955,2.8408398311943994
"COc1cccc(N2CC[NH+]([C@@H](C)C(=O)NC[C@H]3CCCO3)CC2)c1
",0.0838,0.7855562718699999,3.94815374271156
"C[NH+](C)[C@H](CNC(=O)c1c(F)cccc1F)c1ccc2c(c1)CCO2
",1.5153,0.869416113211,3.527832768634462
"NC(=O)C1CCN(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)CC1
",3.9194,0.528874999701,2.319156181874547
"CCCc1nnc(Cn2nc(-c3ccco3)oc2=O)s1
",1.9486,0.717989189259,2.7599062463198187
"CN(CC1CC1)C(=O)CN1CCN(c2cccc[nH+]2)CC1
",0.4911,0.808142905123,3.2405674665860165
"N#CC1=C(N)OC2=c3ccccc3=[NH+]C(=O)[C@@H]2[C@@H]1c1ccc(F)cc1
",-0.70162,0.7532872670890001,4.193863764380032
"Cc1oc2ncn(CC(=O)NCCN3CCOCC3)c(=O)c2c1C
",0.05474,0.8542986713580001,2.4782778266144536
"O=C(NCc1ccc2c(c1)OCCO2)c1cccnc1
",1.7828,0.929904773687,1.876702496825596
"CCCc1cc(N)c2cc(Br)cc(C)c2[nH+]1
",3.25952,0.886018499026,3.74434078304064
"Cc1ccc(NCC(=O)NNC(=O)c2nc(C3CC3)n3ccccc23)cc1
",2.39322,0.607848073125,2.364210876922936
"C[NH+](C)C[C@@]1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1
",-1.6162,0.750568400954,4.028688524366565
"Cc1nnc2sc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nn12
",3.32172,0.421157041599,2.256572315484375
"COc1ccc([C@@H]2C[C@@H](C)N(c3cccc[nH+]3)C2)cc1
",2.8917,0.849336836232,3.9148314318998287
"CCN1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)S/C1=N/c1ccc(Cl)c(Cl)c1
",4.9822,0.665547471636,2.8909833770559685
"Cc1ccc2[nH]c(C(=O)NCc3ccc4c(c3)OCO4)cc2c1
",3.13502,0.770648549287,2.0878435617224
"COc1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12
",1.8693,0.8740303770669999,1.8943728512014
"Cc1ccc(CC(=O)N2CCC[C@H]2c2ccnc3cc(C(C)(C)C)nn23)cc1
",4.24142,0.659212591889,3.0337254159715057
"CC(=O)c1c[nH]c(C(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)c1
",1.7480000000000002,0.821999418284,2.5082117389012613
"CC(C)OCC[NH+]1CCC(NC(=O)c2cnc([C@@H]3CCCO3)s2)CC1
",1.1967,0.768314524816,4.315075460942155
"COC(=O)C1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1
",0.3239,0.731683392648,2.441425670565783
"C[C@@H]1CCCC[NH+]1C1C[NH+](Cc2ccc(S(C)(=O)=O)cc2)C1
",-0.6855,0.803952764509,4.979031727529997
"NC(=O)c1csc(C[NH+](Cc2c(O)ccc3ccccc23)C2CCCC2)c1
",3.2335,0.603945751042,3.8522396836449553
"Cn1cccc(C(=O)NC[C@@H](O)c2ccc3c(c2)CCO3)c1=O
",0.7836,0.888322253004,2.7586639089819496
"C[NH2+][C@H]1c2cccc(OC(F)F)c2[C@H](C)[C@H]1C
",2.2755,0.865873113388,4.486906502943488
"COc1cc(-c2onc(C)c2C(=O)NC2Cc3ccccc3C2)cc(OC)c1OC
",3.57302,0.655034219795,2.4382161141861545
"Cc1noc(C)c1COc1ccc(C(=O)Oc2ccc3cn[nH]c3c2)cc1
",3.96594,0.411499880775,2.2907017014829907
"CC(C)Cn1cncc1CCl
",2.2779,0.641369265452,2.6810480286049234
"CC(C)n1ncc2cc(/C=C/C(=O)O[C@H]3C[C@H]4CC[C@@H]3C4)c(=O)[nH]c21
",3.0505,0.676945269771,4.699610317919722
"C[C@H](C(=O)N(C)CC(=O)Nc1cccc2cn[nH]c12)n1cccn1
",1.4175,0.748583682795,3.0142306712894684
"O=C([O-])Cn1cc(S(=O)(=O)NC2COC2)cn1
",-2.6899,0.648458374715,3.161776615285373
"CC(C)[C@H]1C(=O)NCCN1S(=O)(=O)N(C)Cc1ccc(Cl)cc1
",1.473,0.8736950355320001,2.9960363922802884
"Cc1cccc(Nc2nnc(S[C@H](C)C(=O)NCC(F)(F)F)s2)c1C
",4.05764,0.701808223253,2.8662651668245083
"Cc1ccn2c(=O)cc(COC(=O)c3nn(C)c(=O)c4ccccc34)nc2c1
",1.60682,0.5086353629079999,2.4318476615078435
"Cc1cc(C)cc(C[S@@](=O)CC(=O)NCc2ccco2)c1
",2.4615400000000003,0.891089127316,2.8637224410255837
"O=C(CSc1nc2c(c(=O)[nH]1)CCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.2845,0.4439902599840001,2.501917968475041
"Cc1cc(N2CC[NH+](C)CC2)nc(SC(=O)C(F)(F)F)n1
",0.30072,0.6418098079860001,4.00962256780059
"O=C(CCn1cncn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
",2.3982,0.705425234295,3.560600013674128
"CN(C1CCCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])nc1
",2.3331,0.483509152399,2.381372798151002
"CCn1cc(C(=O)N2CCc3cc(C)ccc32)c(C(C)C)n1
",3.53772,0.8484360760609999,2.473406837640729
"CC(C)COc1ccc(CC(=O)[O-])cc1
",1.0138,0.733864787281,2.2729376216181763
"O=C(c1cncc(N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)n1)N1CCCC1
",1.0122,0.769757206329,3.421624848870623
"O=C([O-])CC1(CN2CC3(CCCCC3)CC2=O)CCCCC1
",2.2597,0.8019201536660001,3.6769978566775428
"Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccccc3)cc2c1
",5.23572,0.423545093417,2.11711753406445
"Nc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)nnn1-c1cccc(C(F)(F)F)c1
",3.314,0.531505668821,2.6089110631496397
"C[C@@H](O)CC(C)(C)C[NH2+][C@H](C)c1cnc2ccsc2c1
",2.7178,0.856041381216,4.3530434068214605
"CC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCC(NS(C)(=O)=O)CC2)cc1
",-0.1873,0.626461261431,3.737263583114101
"CO[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)cc1
",0.908,0.8547991411139999,3.032081488739541
"C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(Cl)c1
",5.1397,0.637452048661,2.9444825727387887
"COc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2C
",2.42,0.7257899164309999,2.749626319090128
"O=C(c1cccc(C[NH+]2CC[C@@H](OCc3ccccn3)C2)c1)N1CCCCC1
",2.0817,0.838301201611,3.8351198287694057
"CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C
",0.50522,0.6336254693600001,3.623360285199
"O=C(NC1CCCCC1)N1CCN(C(=O)c2cc3ccccc3s2)CC1
",3.7014,0.8507217226260001,2.134103983390787
"C[C@@H]1CN(C(=O)C2CC[NH+](C)CC2)c2ccc(F)cc2O1
",0.8643,0.8462800188959999,4.051046560973431
"CC(C)(C)[NH2+]CC[C@@](C)(O)[C@H]1CCOC2(CCC2)C1
",1.8387,0.824094154985,5.1083515798023225
"Cc1sc2nc(N(C)C)oc(=O)c2c1C
",1.93234,0.7465398868619999,2.788995426496223
"C[C@H]1C[C@H](C)CN(S(=O)(=O)CCn2cnc3ccccc32)C1
",2.344,0.869304413301,3.092222017567826
"C[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1
",4.3531,0.747396411251,2.602317162815547
"CCS(=O)(=O)NCc1ccc(OCc2ccccc2)cc1
",2.7049,0.851577141588,1.713449774278324
"C[C@@H]1CCCN(c2nc[nH+]c(N(C)c3ccccc3)c2N)C1
",2.4821,0.944651947749,3.6842308237105112
"Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccccc4F)CC3)c2c1
",4.70672,0.455158055353,2.1716709235373752
"C[C@H]1[NH2+]CCN(c2ccccc2)C1=O
",-0.0149,0.6848261067839999,3.6436640412268813
"CCCCNC(=O)CCN1C(=O)COc2ccccc21
",1.7184,0.81107718004,1.992761139520992
"CCC1CN(c2cccc(F)c2C(=O)[O-])C1
",1.0354,0.777525104017,2.7517148438635375
"O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N(Cc1ccco1)Cc1ccco1
",4.2277,0.769492249312,4.029766747139323
"CC(C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(N3CCOCC3)cc2)C1
",0.8427,0.843790476098,3.9426402811731
"Cn1c(N2CCOCC2)nn(CN2CCO[C@@H](c3cccc(F)c3)C2)c1=S
",1.95779,0.7445784090909999,3.2395722280236523
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)N1CCN(c2cnccn2)CC1
",-0.903,0.796731599114,3.971111272748636
"CN(Cc1[nH+]ccn1C)C[C@H]1CCC(C)(C)[C@@H]1[NH3+]
",0.3177,0.8430087477339999,5.398446111490724
"CCC[C@@H](C)CN1C(=O)[C@H](CC)NC(=O)c2ccccc21
",2.9778,0.8962854529150001,3.0768754373119154
"O=C(CCOC[C@@H]1CCCO1)N1CCC1
",0.8044,0.644455916482,2.569661234445995
"[NH2+]=C(NCCC(=O)NC1CC1)Nc1ccccc1
",-0.5281,0.433901478711,2.4913249282543592
"CCOC(=O)N1CCCSC[C@H]1CN1CCOCC1
",1.2826,0.7914750137729999,2.979921245213108
"CC1CC[NH+](C[C@H]2CCCN(Cc3ccc([N+](=O)[O-])c(O)c3)C2)CC1
",1.8272,0.6333035595090001,3.92448041760521
"Cc1cc(C(=O)N(C)CCOc2ccccc2)ccc1[N+](=O)[O-]
",3.05422,0.599565694328,1.9047380902815263
"CC(=O)O[C@H]1C=CC(=O)CO1
",0.0311,0.516601712447,3.694895714908896
"CCCc1noc(CNc2ccc(NC(=O)C3CC3)cc2)n1
",2.9827,0.813180949727,2.080653027516428
"O=C1CN(C[C@@H]2CN3CCC[C@@H]3CO2)C(=O)[C@@H](C2CC2)N1
",-0.4134,0.7969205667489999,3.8047613007324257
"CCOC(=O)C1=C(C)[C@H]2C(=O)NC(CN3CCc4cc(OC)c(OC)cc4C3)=N[C@@H]2S1
",2.1164,0.6736795147840001,3.823608464779225
"N#Cc1ccc(NC[C@H](O)COc2ccc(F)cc2)c([N+](=O)[O-])c1
",2.45738,0.595443664902,2.601829330707311
"Cc1nnc(-c2cccc(C(=O)NNC(=O)[C@@H]3Cc4ccccc4O3)c2)o1
",1.80972,0.691503310951,2.763928441041404
"CCN(CC)C(=O)N1CCC(CC(=O)NC)CC1
",1.2963,0.832240727273,2.2578179377658536
"CCOC(=O)/C(C#N)=C/Nc1sc(C)c(-c2ccccc2)c1C(N)=O
",3.2049,0.463074915061,2.5298686274809903
"Fc1ccccc1-c1n[nH]c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)n1
",4.551,0.335390778773,2.7775951187110426
"CCOCCCN1C(=O)CC[C@@H]2C[NH+](Cc3c(O)ccc4ccccc34)CC[C@@H]21
",2.3678,0.706114287921,4.2651023820412615
"COc1ncccc1NC(=O)c1ccc(N2CCC(C)=N2)cc1
",2.9285,0.93427024787,2.3234383743724347
"COc1ccc(NC(=O)C[NH2+]Cc2sccc2C)cc1
",1.76722,0.8582525460870001,2.89980324478415
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1
",2.73694,0.656894916621,3.131997825224774
"Cc1ccsc1[C@H]1Nc2c(C(=O)NC(C)C)cccc2[C@@H]2C=CC[C@H]12
",5.02122,0.7300301979709999,3.620187388849597
"C[C@@H](C(=O)[C@H](C)[C@@H](C)C(=O)[O-])c1ccccc1
",1.3813,0.7798770022600001,3.607952723679274
"CS[C@H]1CC[C@@H](NC(=O)NNC(=O)c2ccc(Cl)cc2)C1
",2.5681,0.74557764631,3.0344639235772557
"CC(C)n1nccc1C(=O)N1CCC(c2noc(-c3ccncc3)n2)CC1
",2.9288,0.69886613935,2.6092093937906853
"COc1ccccc1[C@@H](CNC(=O)NC[C@@]1(O)CCCc2ccccc21)[NH+](C)C
",1.4041,0.575657077944,3.8817266213019215
"O=C(NC[C@H](O)COCC1CC1)NC1CCCCCC1
",1.7959,0.62871207581,2.652564615298651
"O=C(COc1ccccc1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.8637,0.7148488645569999,2.153296390816509
"Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cn1
",3.63054,0.411145897854,2.3880994436193976
"C[C@@H](NCc1ccc(F)cc1)C(=O)NCc1ccccc1
",2.6202,0.8541929377680001,2.063408999043837
"CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)NCCc1ccc[nH]1
",0.6373,0.732938415288,3.1681132059334383
"O=C([C@@H]1CCC[NH+]1Cc1ccccc1)N1CCc2ccccc2C1
",1.8188,0.922635266796,3.830079351695032
"C=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccnc1
",3.3546,0.382064351819,2.5621163089417163
"Cc1ccc(C/[NH+]=C(/[S-])N(C)C)cc1
",0.04012,0.431603864115,3.658336051279182
"COc1cc(C)c(C(=O)N(C)[C@H](C)c2ccccc2OC)cc1OC
",3.85402,0.773770524795,2.4519739903539204
"c1ccc(Nc2nc(Nc3ccccc3)n3cnnc3n2)cc1
",3.0065,0.596715506935,2.3274755589270106
"O=C(NCCCO)c1nc2ccccc2c(=O)[nH]1
",0.0353,0.683063121442,2.172029905629925
"CCc1nn(C)c(OC)c1C[NH+]1CCC[C@H](COc2ccccc2)C1
",1.865,0.838933636136,4.1367037427115605
"Cc1nc(C)c(C(=O)Nc2ccc(OCC(F)(F)F)nc2)s1
",3.3483400000000003,0.915715166595,2.3554018187252184
"CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccs3)cc21
",4.408,0.827909231091,2.415469874079045
"CCC1(CNC(=O)NC[C@@H]2CCC[NH+](Cc3cccs3)C2)CC1
",2.0324,0.7042642018269999,4.449238433354905
"O=C1C[C@@H](c2ccccc2)Cc2ccncc21
",2.9943,0.735896705607,2.512691191221453
"C[C@H]1CC[NH+](Cc2cccc(-c3cnn(C)c3)c2)C1
",1.5118,0.891850445936,4.2686512402692225
"CC1(C)CN(CCOc2ccccc2)CC[S@]1=O
",1.9083,0.8394145891670001,3.1322533385402336
"CCOC[C@H](O)C[NH+]1C[C@@H](N)C[C@@H](C)C1
",-1.3642,0.563202929636,5.385747871524333
"C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2C1
",2.1619,0.692640787695,3.2753781876247565
"Cc1ccccc1NC(=O)NNC(=O)/C=C\c1cccc(Cl)c1
",3.51452,0.581776915796,1.9973544475300464
"C[C@@H](C(=O)NC1CCC2(CC1)OCCO2)c1ccc2ccccc2c1
",3.7452,0.899615971538,3.2762883579942836
"CCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2s1
",4.1374,0.599689518078,3.3381749819960405
"CCCC(=O)NC[C@H]1CCCN(C(=O)NCC(C)(C)c2ccncc2)C1
",2.6971,0.781551079094,2.881737196842451
"O=C(Nc1nc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
",4.3383,0.5998940734579999,2.0820025446626627
"C[C@](CO)(NC(=O)c1ccccc1O)C1CC1
",1.283,0.744497932432,2.9077893852013865
"[NH3+]CCn1ncc2ccccc2c1=O
",-0.3616,0.728014905986,2.8029082779998302
"N#Cc1ccc(CNc2ccccc2C(=O)N2CCOCC2)cc1
",2.64278,0.936757329401,1.9394503864076
"CCc1nn(C)c(OC)c1CNC(=O)/C=C/c1cc(Cl)ccc1OC
",2.9827,0.760245636619,2.5499154502234638
"COC(C)(C)CNC(=O)NCc1ccc(Br)s1
",2.7348,0.8715858544399999,2.5490451771582823
"Cc1ncsc1CNC(=O)C(=O)Nc1cccc(N2CCCCCC2)c1
",3.08682,0.7991257295020001,2.2708713356175068
"Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1C
",1.40214,0.669083876133,3.2781890976776134
"C[NH2+][C@H](C)c1cccc(OCc2ccccc2C)c1
",2.82822,0.868340624594,3.0010186811105424
"COc1ncc(C)cc1NC(=O)Cc1c(F)cccc1F
",2.85802,0.93541599881,2.149074920166917
"COC(=O)[C@H]1CCC[NH+](Cc2cccc3c2N(C(=O)OC(C)(C)C)CC3)C1
",1.9521,0.8253161854719999,4.229934468372938
"CNC(=O)c1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1
",0.1124,0.8424923292669999,2.995621962108645
"O[C@@]1(C[NH2+][C@H]2CCCc3ccc(Br)cc32)CCOC1
",1.5413,0.892927165043,4.3133214500594335
"Clc1nccc(NC2CCOCC2)n1
",1.7209,0.766347280198,2.4502190472305987
"CN(C)C(=O)C1CCN(C(=O)/C=C/C2CC2)CC1
",1.2794,0.716120436821,2.423807890670094
"CC[NH+](CC)CC[C@@H](N)Cc1nc2ccccc2s1
",1.4809,0.8134473168549999,3.9151956041874665
"COc1ccc2c(c1)c(CC(=O)N(Cc1ccncc1)C1CC1)c(C)n2C(=O)c1ccc(Cl)cc1
",5.42892,0.337753736993,2.4773364404117046
"CCc1n[nH]c([C@@H]2CN(Cc3cccc(C(N)=O)c3)CCO2)n1
",1.0395,0.8707913252799999,3.0666449417952912
"Cc1nc(CNC(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)oc1C
",3.62664,0.912176124145,3.135814269800954
"CCOC(=O)C[NH+]1CC[C@@]2(CCCN(C(=O)CC3CCCCC3)C2)C1
",1.4173,0.7702397101139999,4.614752967477073
"C=CCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
",1.0883,0.34830886548100004,2.273930896187238
"CC(C)Oc1cccc([C@H](C)Nc2cc(-n3ccnc3)ncn2)c1
",3.6226,0.731011778628,2.891159286280613
"CC(C)c1cccc(C(C)C)c1NC(=O)c1cccc(-n2nc([O-])ccc2=O)c1
",3.8052,0.6957844128039999,2.6428545369058405
"Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC(C)C)CC2=O)cc1
",3.12482,0.8267491159649999,2.3958123907299513
"C[C@H]1CC[NH2+][C@@H](c2ccncc2)CC1
",1.5061,0.7229197324529999,4.360700259206416
"CCc1c(C(N)=O)cnn1-c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
",4.7931,0.444669350557,2.4314553514195096
"O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[O-])cc1
",3.4252,0.482907376193,2.486585218092124
"O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)Cc1ccc(Cl)cc1
",2.0171,0.605164756848,1.9341009065063128
"CCSc1ccc(Cl)cc1C(=O)Nc1cc(C)ccc1OC
",5.0213199999999985,0.747174078379,1.9311732941350552
"C[C@H]([NH2+]C[C@H]1C[C@H](C)[NH+](Cc2ccccc2)C1)c1ccsc1
",1.866,0.8170262303560001,5.203410430498168
"Cc1ccc(CNC(=O)NCC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
",2.75852,0.608595113834,2.2762326663763925
"COc1cc(Nc2nc3ccccc3n3c(C)nnc23)cc(OC)c1OC
",3.35532,0.56963393438,2.3249633244753842
"COc1ccccc1CNC(=O)N(C)Cc1cc(Br)ccc1OC
",3.8079,0.787493738049,1.9608410703505241
"C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
",4.2131,0.8755744518440001,2.3391529789746013
"O=C1NC(=S)N/C1=C\c1ccc2c(c1)CCC2
",1.5205,0.586641543708,2.52991524746065
"CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccncc2)c2nc3cc(OC)ccc3s2)c1
",4.3405,0.384861406668,2.3994670678397227
"Cn1c(N)c(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(=O)n(C)c1=O
",1.0127,0.628668746232,2.322499487924894
"Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(N4CCCC4)c(F)cc3c2=O)cc1
",5.23874,0.369965932768,2.4434818949571597
"O=C(CC1CCCC1)NCC[NH+]1CCC(c2ccsc2)CC1
",2.2069,0.8297386937289999,3.6496355465358685
"COc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1OC
",2.8497,0.364711425489,2.6698790516066904
"CN(c1cccc(F)c1C[NH3+])[C@@H]1CCC[NH+](C)C1
",-0.3191,0.787799569782,4.998857470988371
"O=[N+]([O-])c1ccc(OCc2ccc(O)cc2)c(CBr)c1
",3.7743,0.496419306775,2.0255627734134163
"Cc1cc(C)c(NC(=O)CCOc2ccc(Cl)cc2)c(Cl)n1
",4.41284,0.7859038631309999,2.0315306711842336
"CC(C)[C@H](CNC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1cccnc1
",3.1145,0.809557280415,3.214813879064339
"Cc1ccc(S[C@@H]2CSc3nc(C)cc(=O)n3[C@@H]2c2ccccc2)cc1
",4.71614,0.588916951565,3.3056533806139616
"C[C@@H](O)C[C@@H]1CCCN1C(=O)c1cn[nH]c1
",0.7852,0.808514127102,3.3884948280370955
"Cc1cc(C)c(NC(=O)[C@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)c(C)c1
",3.44266,0.722967684858,2.8814790211708896
"Cc1csc([C@H](C#N)C(=O)Cn2cnc(C3CCC3)cc2=O)n1
",2.1522,0.841726871423,3.393386113123963
"O=C(Cc1cccc(OCC(F)(F)F)c1)N1CCOC[C@H]1C1CC1
",2.8076,0.819931708826,2.8828318565396884
"CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)c2ccco2)CC1
",2.7154,0.864028222896,2.919573716882912
"CCCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)[nH]c(C)c1C(C)=O
",4.36762,0.370936449673,2.601308461128456
"COC(=O)C1(N(C)CC[NH+](C)C)CCCCC1
",-0.0614,0.707541963996,3.8409093912051055
"Cc1cc(C(=O)NCCO[C@H]2CCCC[C@H]2C)on1
",2.30812,0.8318507871340001,3.0688014500594334
"COC(=O)CCC[C@@H]([NH3+])c1cc(C)c(Br)s1
",2.44532,0.849288584444,3.9144211348186735
"COc1ccc2c(C(=O)Nc3cc(Cl)ccc3OC)cc(=O)oc2c1
",3.7159,0.698013155645,1.959463104308508
"CC(C)n1ncc2c(C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)cc(C3CC3)nc21
",5.8578,0.456334074113,2.4809729193460943
"Cc1ccc([C@H](C)NC(=O)c2cnn(-c3ccncc3)c2C)cc1F
",3.51424,0.773639343362,2.62574595544765
"CCC[NH2+][C@@H](Cc1c(C)cc(C)cc1C)[C@@H](C)OC
",2.53126,0.803098566389,4.138503712502873
"Cc1c(Cl)cccc1NC(=O)N1CCN(CCn2c(C(F)(F)F)nc3cccnc32)CC1
",4.26162,0.598272427168,2.4922094347036285
"Cc1nccn1-c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cn1
",2.9344200000000003,0.610339224217,2.314861489463661
"Cc1noc(C)c1CCCNC(=O)C[C@H]1CCc2ccccc21
",3.46034,0.813273087783,2.7200736131239616
"Cc1ccc2nc(SCC(=O)OC(C)C)c(C#N)cc2c1
",3.4586,0.625218224876,2.3434128512014
"CN(C)C(=O)C[NH2+]Cc1ccc(F)cc1Br
",0.7398,0.887084740045,3.391040067477133
"Cc1ccccc1-n1c(CCl)nc2ccsc2c1=O
",3.49442,0.662083567889,2.2680976614732358
"Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1
",4.32532,0.629704599533,2.029578795846117
"C[C@@H](Sc1ccccn1)C(=O)NC[C@H](C)c1ccccc1
",3.4821,0.812191012711,2.6995076654286247
"O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1
",5.1061,0.475709913623,1.9475414894636598
"CC(=O)N1CCN(Cc2nc(C)c(C)s2)CC1
",1.42404,0.807910430558,2.1839016063904744
"CCCCN(C(=O)[C@@H](C)NC(=O)c1ccco1)c1ccccc1
",3.2312,0.839796126569,2.5308456841298788
"CC(=O)Nc1cc(C(=O)NC[C@](C)(O)c2ccc(F)cc2)ccc1C
",2.73002,0.776414824707,2.485422632887856
"CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccccc3)cs2)sc2c1CCCC2
",5.9036800000000005,0.380095433499,2.625245916027316
"COc1ccc(C)cc1NC(=O)CSC1=NN[C@H]([C@H]2N=NC3=C2CCC3)N1N
",2.32372,0.653006215096,4.028458512736042
"O=C(NCc1csc(Cc2ccccc2)n1)c1cn(C[C@H]2CCCO2)nn1
",2.4344,0.677494551969,2.8804084558343037
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NC1CC1
",2.45074,0.905338394351,1.9872874274725876
"Cc1nc2ccccc2n(Cc2ccc(C(=O)NCc3cccs3)cc2)c1=O
",3.74472,0.549094866527,2.042139168594286
"C[C@@H](N[C@H]1CCN(c2cnn(C)c2)C1=O)c1cccc(-c2ccccc2)c1
",3.5432,0.7391689853100001,3.0634192967753044
"CCCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2OCC)no1
",4.3948,0.808285161425,2.78576584555754
"NC(=O)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
",4.4933,0.423504475196,2.1349975497562443
"COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1
",4.0755,0.597702797399,4.939985657258318
"CC(C)(C)[NH2+]CCCOc1ccc(Br)cc1Cl
",3.2333,0.814866300253,3.084515076823835
"CCN(C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)[C@@H](C)CCO
",4.3146,0.630246435745,3.1815046215760274
"COCCNC(=O)CCC(=O)c1cccs1
",1.4736,0.586497223802,1.976253090732948
"CC1=C(C(=O)COC(=O)c2ccc[nH]c2=O)C[C@H](C)N1c1ccccc1
",2.6736,0.8337847571420001,3.1027331926274884
"C[C@H]([NH2+]CC1(C2CC2)CC1)c1ccc(F)cn1
",2.0353,0.835115339419,4.11494837616417
"CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO
",2.0591,0.60307199244,3.822163446664117
"CC(C)c1nnc2c3ccccc3nc(N3CCN(C(=O)C4CC4)[C@@H](C)C3)n12
",2.8480000000000003,0.696033641373,3.005303994355148
"NS(=O)(=O)c1ccc(-n2ccc3c(cnc4ncnn43)c2=O)cc1
",0.0758,0.564578828352,2.5678196818180723
"COc1cccc2c1OC[C@H](C(=O)N1CCC3(CCCO3)CC1)C2
",2.4179,0.8350100207600001,3.512448616158406
"CCCOC(=O)[C@@H](C)NC1(C(N)=O)CCCCC1
",1.1059,0.706511965794,3.0411703022487933
"Cc1cc(NC(=O)N(CCO)[C@H]2CCc3ccccc32)c2ncccc2c1
",4.05692,0.709558782069,2.87944974281655
"C[NH+]1CCC(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)CC1
",0.0134,0.840666278885,3.4768596207287743
"C[NH2+][C@@]1(C(N)=O)CC[C@@H](Sc2nc(C)cs2)C1
",0.51342,0.8555479346439999,4.7776220343656535
"CC1=Nc2c(ccc3ccccc23)C1(C)C
",4.2234,0.5909809373179999,2.4286469368867927
"C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1
",3.7479,0.632187908936,2.6017816643363267
"O=C(Nc1ccccc1-n1cccn1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",4.1311,0.7121987592319999,2.698860775697984
"COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(C)CC2)C(C)C)cc1
",1.2236,0.890745326656,2.283168742042242
"CCc1cnc(CCNC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)s1
",1.7578,0.886443742088,3.2145839327981856
"COc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)cc1
",1.79462,0.7416508793109999,2.8649304072409745
"CC(C)=CC(=O)CSc1cccc(Br)c1
",4.0765,0.5896336282460001,2.4378588223686446
"CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)C2
",1.9745,0.693426073194,5.3652841897497465
"CN(C)c1ccc(/C(N)=N/OCc2ccccc2F)cc1
",2.7288,0.519829548553,2.1054350154778017
"Cc1cccc(Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c1
",4.19768,0.439571698183,2.5015718146288894
"CCc1cc(Oc2cc3c(cc2N)OCCO3)ccc1Cl
",4.0481,0.837633330868,2.211357466586016
"Cc1ccc2ncc(C[NH+]3CCC([C@H](O)c4ccc(Cl)cc4)CC3)n2c1
",2.82462,0.7361644501019999,3.982746098844558
"Cc1cccnc1C[C@@H](Br)C1CCCCC1
",4.27632,0.72330599843,2.8032080680068208
"O=C(Cn1cnc2sccc2c1=O)c1cnc(N2CCCCC2)s1
",2.7877,0.665338653519,2.6126939028911167
"CCCN1C(=O)c2ccccc2N[C@]1(CC)c1ccc(OC[C@@H]2CCCO2)cc1
",4.7851,0.701579840575,3.364572373111088
"O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(Br)cc1
",2.6488,0.45934611713,2.1375965454528494
"COC[C@H](Cc1ccccc1)[NH2+][C@@H](C)[C@H]1CN(C)CCO1
",0.5266,0.812502690712,4.164112839193964
"O=C(COc1ccccc1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1
",3.1772,0.6781723189740001,2.5885541960507563
"C[C@H](CC(=O)[O-])[NH2+][C@H](C)c1ccccc1
",-0.1605,0.7524302565109999,4.285643974306939
"CN(C)S(=O)(=O)c1ccc(C[S@](=O)CC(=O)NC2CCCCC2)o1
",1.2275,0.781137445027,3.138909301482803
"O=C(CCc1cccc(Cl)c1)Nc1ccc(F)cc1
",4.0504,0.864670735917,1.4916874050629776
"Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(-n3cccc3)nc2)c1
",2.32914,0.681532162558,2.2551391486512085
"COc1ccc(C(=O)Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)cc1
",3.2432,0.7524040376960001,2.8198242990295697
"C/C=C/CS(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)CC
",1.2805,0.727431237994,3.5221647717519167
"CCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1
",0.6902,0.8707411332100001,2.947185026160668
"ClCc1nc2cc(Br)cnc2n1C1CCCCCC1
",4.8279,0.552697910612,2.462932300167873
"Cc1nn(-c2ccccc2)c(C)c1CNCCc1nc(C(C)C)no1
",3.32784,0.65669808025,2.3562000985818443
"COC(=O)c1cc(C)ccc1NC(=O)[C@@H]1CC[NH2+][C@H]1C
",0.69192,0.8126164231280001,3.7411365536746057
"COc1ccccc1N1C(=S)N[C@@H]2c3ccccc3O[C@@]1(C)[C@H]2C(=O)N(C)C
",2.944,0.7967187343880001,4.297414713746357
"Cc1ccc2ncc(C(=O)NC3CC[NH+](CCS(C)(=O)=O)CC3)n2c1
",-0.5355800000000001,0.775700009773,3.712028159253565
"COc1cccc(CN2CCN(c3ccnc(OC)c3C#N)C[C@@H]2CCO)c1
",2.04368,0.7883202133730001,2.9611640771204844
"Cc1ccc2c(c1)=C(CCNC(=O)[C@H]1CCCN([C@H]3Nc4ncccc4-n4cccc43)C1)C[NH+]=2
",0.38782,0.531744717186,4.4225226758810114
"COc1ccccc1[C@@H](NC(=O)C1CCCCC1)c1noc(C)n1
",3.17252,0.8984231002680001,2.817248918387639
"COC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)c2csc(C(C)C)n2)c1C
",3.48904,0.7914472803899999,2.9905608749093773
"Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(=O)n(C)n2)s1
",3.03532,0.665377364721,2.29079684913102
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1
",3.0907,0.7911211546320001,3.6417812207640914
"CSCC(=O)NNC(=O)N[C@@H](C)Cc1c(C)noc1C
",0.91584,0.713131136791,3.065254763746692
"CC(=O)Nc1cccc(OCCNC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)c1
",4.391,0.567473815875,2.4497705712189184
"Oc1cccc(CC2(c3ccccc3)C[NH2+]C2)c1
",1.4497,0.845277798406,2.904032881613217
"Cc1cccc2nc(CNC(=O)C(=O)Nc3cnc(C(C)(C)C)nc3)cn12
",1.98512,0.694074069616,2.6691868849149434
"CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(=O)c3ccc(C)cc3)c2)n1
",3.12912,0.532236701345,2.3360306177084667
"CCNS(=O)(=O)[C@H]1CCN(CN2Cc3ccc(F)cc3C2=O)C1
",0.7526,0.872591316118,3.2724724112008854
"CC[C@@H](CO)NC(=O)Nc1cc(F)ccc1OCC(F)(F)F
",2.6592,0.702047456654,2.6993917475324523
"Cc1cc(C(=O)NC[C@@H](C)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
",1.47412,0.7651665958439999,2.683279968308316
"O=[N+]([O-])c1cccc2c1ccn2Cc1csc(C2CCCC2)n1
",4.7119,0.491915815801,2.498673412468668
"Cc1ccc(S(=O)(=O)N[C@H](C[NH+](C)C)C(C)C)c(Br)c1
",1.20492,0.807012544184,3.7044274461924527
"O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCCc1ccc(Cl)cc1
",4.9953,0.455245937086,2.067400417350697
"Cc1cc2nc(-c3cccc(NC(N)=S)c3)oc2c(Br)c1C
",4.5296400000000006,0.6155061653289999,2.576052234866454
"Cc1cc(C)c(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)c(C)c1
",3.63126,0.506537628788,3.227186871912031
"CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)Cc4ccccn4)CC3)cc2n1
",1.7278,0.732154014897,2.7359527806500488
"Cc1nc(-c2cncc(Br)c2)nc(N)c1C
",2.50014,0.8696159395499999,2.445319804019661
"Cc1cc(C(=O)N[C@@H]2CC2(C)C)sc1/C=C/C(=O)[O-]
",1.34792,0.854419193978,3.796852629828491
"COc1ccc(OC)c(Nc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)c1
",4.3633,0.585260581827,2.1330213713423127
"CCOC(=O)C1(C)CCN(C(=O)Cc2cccc3ccc(OC)cc23)CC1
",3.5827,0.737472634671,2.2902472168987504
"C#CCN1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1
",3.9305,0.642411661074,2.2177924267982174
"NC(=O)C1CCN(C(=O)Cc2cc([O-])nc(SCc3ccccc3)n2)CC1
",1.1089,0.596421971498,2.6870222655343263
"COCc1nc(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)cs1
",1.9382,0.913439841812,4.337005175436353
"Cc1nn(CC(=O)OC(C)C)c(C)c1[N+](=O)[O-]
",1.35974,0.45579289568,2.3384323161062905
"CCC[C@H]1[C@H](C)CCCN1C(=O)NCc1cccc(C(N)=O)c1
",2.8957,0.868728021494,3.0243545391241344
"CC1(C)CCC[C@H]1NC(=O)[C@@H](N)c1ccccc1
",2.3813,0.860510785035,3.0219313171422164
"Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)c(C)c1
",3.04774,0.8765372903219999,2.2032554079105253
"C[C@@H]1[C@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(c3ccccc3C(=O)NCc3ccc(F)cc3)C(=O)N21
",0.6184,0.543969860906,4.163313662056313
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC(c2nc[nH]n2)CC1
",3.17962,0.743056200666,2.933706614969733
"CC(C)C(=O)NCCNC(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.2673,0.704264403655,2.923075359308056
"CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)n1
",5.1792,0.555794769481,3.775779324418997
"CC(=O)N1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
",1.1283,0.832905422147,2.4943504975850233
"C[C@H]1CCC[C@@H](NC(=O)Cc2cccc3ccccc23)[C@@H]1C
",4.3232,0.8599207229870001,2.823828400124375
"CCOC(=O)c1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",2.8557,0.712031103904,2.6618644617358687
"NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S
",0.0843,0.416835286632,3.3386043070960003
"C[C@@H](NC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-])c1nccs1
",1.2021,0.827100166498,3.723323817029687
"C[C@@H](C(=O)N[C@H]1CC=CCC1)c1ccsc1
",3.0765,0.791810199032,3.425713022017028
"Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c23)cc1
",4.35032,0.5202746121090001,2.1918247714274166
"Cc1cccc(OCC(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])c1C
",3.40584,0.459388970409,2.360672482087475
"O=C1NC(=O)/C(=C\c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)N1
",3.5073,0.293445817361,2.3676417519197432
"C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1O
",1.9532,0.503914618845,2.689622992778249
"COc1ccc(OC)c(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2ccccc2F)c1
",2.757,0.6629667625069999,3.051311583295558
"CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccc(C(C)(C)C)cc1)C(=O)[O-]
",3.0462,0.821184478923,3.2366168413194742
"CC/N=C1/S/C(=C/C(=O)OC)C(=O)N1c1cccc(OC)c1
",2.2078,0.630071099726,2.5677082247781837
"O=C(Nc1ccc(-c2ccccc2)nn1)N1CCOC[C@@H]1C1CC1
",2.7863,0.936855914149,2.81941301776652
"C#CC[C@@H](OC(=O)c1cnn2cc(Br)cnc12)C1CC1
",2.4505,0.636360553561,3.5335864487283786
"CN(Cc1nccn1C(F)F)C(=O)CNC(=O)C(C)(C)C
",1.3989,0.903128311411,2.716045578474126
"Cn1cnc2cc(C(=O)N3CCC(c4[nH]ncc4-c4ccccc4)CC3)cnc21
",3.3782,0.574043721769,2.5780388581728086
"N#Cc1cccc(CS(=O)(=O)Oc2ccccc2C#N)c1
",2.33876,0.808775909602,2.326886645204008
"C[C@](O)(c1cc(F)cc(F)c1)c1ccc[nH+]c1N
",1.6169,0.858960875296,4.02841802595366
"COC(=O)[C@]1(NC2CC2)CS[C@H](C)C1
",1.1756,0.726324012234,3.9657828897979055
"C[NH2+]C[C@H](C)C(=O)NCc1nc[nH]n1
",-1.7498,0.55631913224,4.7950641299842784
"CCCN(CCO)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
",2.939,0.8233387275030001,1.987621333684768
"CC(C)Cn1ncnc1C[C@H](CO)c1ccccc1Cl
",2.9061,0.883318697449,2.9313430421349733
"C/C=C/CC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1
",1.61,0.750885450175,2.8959416207920263
"Cc1ccc2c(c1)C1=Nc3ncnn3[C@@H](c3cccnc3)[C@H]1[C@@H](c1cccc(F)c1)O2
",4.59432,0.462429924852,3.675562085508739
"Cc1cc2cc(CN3CCn4c(nnc4C(F)(F)F)C3)oc2cc1C
",3.67574,0.68823580245,2.7159635438689502
"O=C1C[C@@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CN1c1ccc(F)cc1
",4.0005,0.581651502378,3.0986377485988523
"O=[N+]([O-])c1cccc([C@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCS3)c1
",3.528,0.443486031248,3.3736768431273014
"O=C(NC1CCCCCC1)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",0.703,0.5921804797720001,3.744993757751741
"Cn1ncc(C(=O)[O-])c1C(=O)Nc1nccc(-c2ccc(OC(F)F)cc2)n1
",1.0943,0.679578884088,2.783282100875681
"CC(C)(C)Oc1cc(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])ccn1
",1.5403,0.662215385595,3.408413131015669
"Cc1ccc([C@H](CNC(=O)N[C@@H](C)c2nncn2C)[NH+](C)C)cc1
",0.36952,0.7315933108470001,3.9317573384969626
"CC(C)C[C@@H]([NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1)c1cccs1
",1.6802,0.8330647087559999,4.133234323253559
"COc1cc(C[NH+]2[C@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)ccc1OC(C)C
",3.219,0.7705526512459999,5.127857509106766
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccccc1NC(=O)c1cccs1
",3.3680000000000003,0.515717848256,2.539396470173388
"O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@H]1CCCO1
",3.6425,0.915941562539,2.8231148116466738
"CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])C1CCOCC1
",0.4463,0.819107760881,3.319675996344328
"CC1(C)CCCN1C(=O)c1cccc(C(F)(F)F)c1F
",3.8591,0.695972725181,2.494215940529319
"CCOc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
",1.8989,0.469377713817,2.3468998691276792
"C[C@@H](NC(=O)N[C@H]1CCCc2ccc(F)cc21)c1nc(C(C)(C)C)no1
",3.944,0.8391098469230001,3.283968534460116
"CCc1ccc(C2=CC[NH+](CC(=O)NC3CC[NH+](C4CC4)CC3)CC2)cc1
",0.2469,0.67668967553,4.792858618556197
"CN1C(=O)N(C[C@H](O)COCc2ccccc2Cl)C(=O)C12CCCCC2
",2.8144,0.765199666111,3.387406126560545
"Cc1ccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)cc1
",2.50152,0.8583497636540001,1.6030030097922159
"c1ccc(CC[NH+]2CCC[C@H](Cn3cncn3)C2)nc1
",0.2107,0.867356461875,4.38144291731097
"COc1ccc(Br)c(C[NH+]2CCC(N(C)S(C)(=O)=O)CC2)c1
",0.8964,0.82263266629,3.6533541264175255
"CCOc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1
",1.0793,0.7305394610439999,3.0976569299114
"CC(=O)Nc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1
",3.2405,0.6927474868119999,2.2050215503694925
"O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(N2CCOCC2)cc1
",3.477,0.643945168889,2.0604291750804773
"NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1
",1.6178,0.770643233078,2.6038755651960117
"CCCn1ccnc1-c1cccc(N)c1
",2.5423,0.773999271989,2.112223279805704
"O=C(NCCOC[C@@H]1CCCO1)N1CC=C(c2ccc(Cl)cc2)CC1
",3.3343,0.77318053652,2.8439338645248746
"CN[C@@H](C(N)=O)c1cc(F)ccc1F
",0.7106,0.767651842781,2.6798709746988134
"CSc1ccc(Cc2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
",3.8275,0.483926687745,2.888404120162294
"CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2ccccc2)c1
",3.3518,0.6033864286680001,2.0584143822695005
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2nccn3ccnc23)cc1
",1.5898,0.749750258564,3.1756341793032163
"CC(=O)N[C@H](CC(=O)N1CCC[NH+](C)CC1)c1ccccc1
",0.0009000000000030002,0.846333276074,3.814073382332096
"Cc1cccc2sc(NC(=O)c3cc4ccccc4[nH]3)nc12
",4.33832,0.554397801193,2.0716510014175267
"Cc1cc([C@H](Cl)c2c(F)cccc2F)ccc1F
",4.74052,0.660986682507,2.594719438826502
"CSC[C@@H](C)C(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2
",1.9419,0.893052006426,2.9284318127215005
"O=C(OC[C@@H](O)CO)c1ccccc1Nc1cc[nH+]c2cc(Cl)ccc12
",2.5609,0.576120096148,3.5536693587198176
"COc1cc(CCNC(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2)ccc1O
",2.9099,0.72579569663,2.9239162306107005
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)OC)C1
",1.6608,0.848436425256,3.747000884746784
"O=C(Nc1cccc(NC(=O)c2ccccc2-n2cccn2)c1)c1ccco1
",3.9699,0.535504865537,2.0810398148315183
"CS[C@H]1CCC[C@H]1[NH+](C)Cc1nc([O-])c2oc3ccccc3c2n1
",1.7484,0.787560183652,4.931652323755157
"CCCn1cc(C(=O)Nc2ccccc2Cl)c2nn(-c3ccccc3)c(=O)c-2c1
",4.4545,0.508844853644,2.2788612143849867
"Cc1cc([C@H](C)NC(=O)c2scnc2C2CC2)c(C)o1
",3.72134,0.90685371846,3.1966071180590467
"Cc1ccc(C)c(-c2[nH+]ccn2CCSc2ncn[nH]2)c1
",2.49644,0.7356529163809999,3.5778882610374647
"CC(=O)N1CCN([C@@H]2C(=O)C(=O)/C2=N\CCn2ccc(C)n2)CC1
",-0.68298,0.711860014782,3.372923704989745
"Fc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
",4.4119,0.5517940436150001,2.256320423376481
"Cc1cc(C[NH+](C)CC2CC(Cl)C2)c2ccccc2n1
",2.57532,0.8545064801700001,3.844640294882226
"COc1ccc(/C=C(/C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)c(OC)c1
",4.4371,0.420515856532,2.2821744728331663
"COC(=O)c1ccc(C(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc1
",2.9539,0.782760985978,2.5650641972058903
"C[C@H]([NH2+]CCOc1ccccc1C(C)(C)C)C1CCOCC1
",2.7414,0.8160217529359999,3.5754135248803087
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)[C@@H](C)NC(=O)c3ccccc3)CC2)S1
",-0.479,0.7931397305239999,3.697083266005168
"O=c1cc(-c2cscn2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12
",0.0952,0.486021028358,3.9523577667128484
"CCOC(=O)C1=C(CSc2ccc3ccccc3c2)NC(=O)N[C@@H]1c1ccco1
",4.3962,0.446996106987,2.9534311792537715
"Cc1csc([C@@H](C)NC(=O)NCc2ccnc(OC3CCCC3)c2)n1
",3.72832,0.79944180513,2.9364966147883087
"COc1ccc(CC(=O)N/N=C(/C)c2cccc(NC(=O)C3CC3)c2)cc1
",3.1266,0.5766231027250001,1.9660395245910591
"C[C@H](NC(=O)N1CCC(c2nc3ccccc3s2)CC1)[C@@H]1CCCO1
",3.7528,0.88143895278,3.1090888849665657
"O=[N+]([O-])c1ccccc1/N=N/c1ccc(N2CCOCC2)cc1
",3.8468,0.472305320801,2.298145972744214
"Cc1cc(C)c2nc(C3CC3)cc(C(=O)N(C)c3c(C)noc3C)c2c1
",4.61048,0.662007790274,2.6977430322588933
"O=S(=O)(N/N=C1\CCCC[C@H]1c1ccccc1)c1ccccc1
",3.6787,0.8467982884980001,2.6426488140424453
"CN(C)C(=O)[C@@H]1CCC[NH+](Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)C1
",1.6014,0.6414146983250001,4.161494746262013
"CC[C@H](O)C[NH+]1CCCC[C@@H]1c1nc(-c2ccccc2)no1
",1.6174,0.888384806302,4.317558585563935
"Cc1ccc(Oc2c(N)cccc2Cl)cc1C
",4.33134,0.768498184636,1.889641377257904
"COc1ccc(Oc2ncnc(Nc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1
",4.54614,0.482393890746,2.2287903343076554
"COc1cccc(NC(=O)C(=O)N2CC[C@H](c3ccccc3)[C@H](C)C2)c1
",3.2859,0.847932206164,2.8136121415287216
"Cc1nn(C)c(C)c1CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]
",-1.7088599999999998,0.754206643574,3.623686589299359
"Cc1ccc([C@@H](C)N(C)C(=O)COCc2nc(C)no2)cc1
",2.4226400000000003,0.819477345922,2.7659517748904783
"O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",1.0791,0.496458656734,2.6202512794817245
"Cc1cc([C@@H](C)NC(=O)NCCC(=O)N2CCCC2)c(C)s1
",2.7376400000000003,0.870568826032,2.677229706794641
"CCCNC(=O)c1ccc(NCC(=O)N2CCC(C)CC2)cc1
",2.4968,0.846295312065,1.9016200096602256
"O[C@H](CNc1ncnc2sccc12)COc1cccc(F)c1
",2.6822,0.7280097689849999,2.7540245050291934
"O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1-c1ccccc1
",4.8192,0.34618015571500005,2.584874986714535
"CCN(CCC#N)C(=O)CSc1nc2ccccc2n1CC
",2.91048,0.7306485199959999,2.270715913018023
"CCn1ccnc1[C@H](O)[C@](C)(CC)[NH+](C)C
",0.2496,0.773837038346,4.60838999287226
"Cc1cc(C[C@@H](C)N[C@H](C)c2ccc(-n3cncn3)cc2Cl)n[nH]1
",3.23402,0.708452489454,3.4296724145973334
"Cc1noc(C)c1Cn1cnc2sc(-c3nc(-c4ccccc4Cl)no3)c(C)c2c1=O
",4.78996,0.368344120237,2.729791640665334
"CCCn1cc[nH+]c1C[C@H]([NH2+]C)[C@@H]1CN(C(C)C)CCO1
",-0.0743,0.7885026020739999,5.16069338902706
"O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc[nH]n1
",2.7460000000000004,0.8812250798019999,4.063480260326056
"CSCC[C@H](N[C@H](C)c1cccnc1)c1nnc2ccccn12
",3.2693,0.709642829505,3.303966217511048
"CC[NH2+][C@H]1CC[C@@H](SC[C@@H](C)CO)C1
",0.8524,0.70431948815,5.127708029306003
"NC(=O)c1ccc(NC(=O)NNc2ccccc2Cl)cc1
",2.5875,0.651982286198,1.8609236725834075
"C[C@@H]1CCC[C@H]([NH+]2CCC(N[C@@H](CCC#N)c3ccccc3)CC2)C1
",3.24708,0.8210332943909999,4.5120500018299
"Cc1ccc(C[NH2+]CCN2CC[NH+]3CCCC[C@@H]3C2)s1
",-0.12708,0.7498128883130001,5.489127754338349
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@@H]1C(=O)N1CCc2n[nH]cc2C1
",-1.3435,0.6697838344479999,6.2478818136309195
"Cc1cccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c1
",2.70552,0.8807837851639999,2.6756632849798674
"COc1ccc(NC(=O)NCc2cccnc2)c(C)c1
",2.72032,0.894017694698,1.7277700464035846
"COc1ccccc1N1CCN(C(=O)c2nn(C)c3ccc(F)cc3c2=O)CC1
",2.0436,0.681073056271,2.2262476607332324
"O=C(C[NH+]1CCC[C@H]1c1ccsc1)N1CCC(c2ccccc2)=N1
",2.1045,0.912933463288,4.300314237935552
"CCc1nc2ccccc2n1CC(=O)Nc1cccc(C)c1
",3.5458199999999995,0.7804507750249999,1.7911013791647792
"CC[C@@H](C[C@H](C)CO)Nc1ccc([N+](=O)[O-])c2cccnc12
",3.352,0.593317765893,3.225815838500994
"CC(=O)N(c1nc(Cn2ccc(=O)c3sccc32)cs1)C1CC1
",3.0831,0.721155974449,2.9209355126188044
"CC(C)c1ccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc1
",2.5534,0.6745332283490001,2.0296208087610825
"Cc1ccc(-c2nc(C(=O)NCC[C@H](O)c3ccccc3)cs2)o1
",3.56502,0.700642529255,2.6799472461468348
"CC(C)C1=[NH+][C@@H](CCCC(=O)NC2=NN=C(c3cccs3)C2)ON1
",0.5369,0.7145976195579999,4.452018149156869
"Cc1cc(C[C@H](C)NC(=O)NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)n[nH]1
",0.16662000000000002,0.491729940018,4.617404309500081
"CCCN[C@H](c1cccc(C)c1)[C@H]1CN(CCC)CCO1
",3.14652,0.823286441706,3.0928307423517016
"Cc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NC3CC3)c2)c(C)c1
",4.43984,0.6739278361609999,2.0268883736788244
"Cc1cccc(CN(C)C(=O)c2cnc(Cl)c(Cl)c2)n1
",3.36402,0.801177196635,2.267148802384444
"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)Nc1nccs1
",2.2755,0.798308953935,2.8660070108830613
"CCCc1cc(=O)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1
",3.6268,0.6776924030239999,2.0208792162758904
"COc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1
",4.13292,0.554875263513,2.678080812953404
"CCOC(=O)CN(C(=O)c1ccc(-c2nc(C)no2)cc1)C1CCCC1
",2.99292,0.7313947755339999,2.284045913580085
"COc1cccc(OCC(=O)NCCc2cc(C)no2)c1
",1.72932,0.8467885371070001,2.0128959281244767
"Cc1cccc(Nc2ncccc2S(N)(=O)=O)c1
",1.78102,0.889939608294,2.0210825029149917
"CC[C@H]1CCC[NH+](CC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)C1
",0.4742,0.7781045633239999,3.698588527544536
"COc1cccc([C@H](NC(=O)N2CC[C@H](C)C[C@H]2C)c2nccn2C)c1
",3.3481,0.896884681595,3.3285561792475833
"NC(=O)c1ccc(Oc2nccnc2[C@H]2CCCN(Cc3ccccn3)C2)cc1
",3.1424,0.686530304463,2.825950978865924
"O=c1cc(CN(Cc2cc(=O)n3ccsc3[nH+]2)Cc2ccco2)[nH+]c2sccn12
",1.459,0.414586207826,4.410163564055162
"COc1cc(NC(=O)Cc2c(F)cccc2F)cc(OC)c1
",3.1632,0.909799197774,1.8979379851817129
"COC(=O)c1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1C
",2.92372,0.8644617412860001,2.9282489406447496
"C[C@@H](NC(=O)NCc1ccc([N+]2=CCCC2)cc1)c1ccccc1
",3.7556,0.7853656830600001,3.0731576331511348
"Fc1ccc2cc(C[NH2+]C[C@@H]3COCCO3)c(OCc3ccccc3Cl)nc2c1
",3.0851,0.633661612569,3.5963607526215804
"O=C(NCCc1ccccc1F)c1cn2cccnc2n1
",1.8409,0.8003035761120001,2.2415255876452846
"CS[C@H]1CC[C@@H](NC(=O)CCc2c(C)nc3cc(O)nn3c2C)C1
",2.38464,0.867631821942,3.732163496518047
"CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(O)c1)Nc1ccccc1-2
",4.258,0.593523660554,3.1151875386589456
"CC1(O)CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
",2.5959,0.647099448511,2.8404048956482946
"CCCc1ccc([C@H](C)[NH2+][C@H](CO)c2ccccc2F)cc1
",3.1362,0.7989549754449999,3.589825987791153
"CC[NH+]1CC[C@@H](CNC(=O)Cc2ccc(C)c(O)c2)C1
",0.28402,0.741241431735,4.129161708519762
"Cc1ccc2ncc(C[NH+]3CCCC[C@@H]3c3cccn3C)n2c1
",2.29132,0.790784744867,4.467977239325053
"CC(C)Cc1ncc(CN2CCC[C@@H](c3nncn3C)C2)s1
",2.8497,0.843866929605,3.1923824720621585
"O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
",4.6713,0.599165318374,1.8311531067928402
"Cc1nn(Cc2ccc(Cl)cc2)c(C)c1[C@@H](C)C[NH3+]
",2.54704,0.916093255977,3.1634413635563035
"COc1cc(C[NH2+]C[C@H](C(C)C)N2CCOCC2)cc2c1OCCO2
",0.8866,0.802676005308,3.7078677686344617
"COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
",3.92732,0.827037715319,2.9788493036908865
"[NH3+]CCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1
",1.768,0.8909297412489999,3.1950773302042013
"CO[C@]1(C)C[C@@H](NC(=O)C(=O)Nc2ccc(-c3ncon3)cc2)C1(C)C
",1.9949,0.813984848186,3.7331435344601167
"CC[C@@H](C)c1ccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1
",3.8102,0.5787641700230001,3.2231952058339215
"CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1C1CC1
",3.5596,0.7995785570739999,2.044492091678073
"C[C@@H](CNc1ccccc1)NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1
",2.9619,0.8151380149519999,3.1827203627860507
"CCC[C@@H]1CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CCO1
",2.5632,0.840230559501,3.037417626293114
"CN(C)C(=O)[C@]1(C)CN(C2CCN(S(C)(=O)=O)CC2)CCO1
",-0.4105,0.728476683106,3.3589239509222817
"C=CCN1C(=O)CS/C1=N\Nc1nnc(-c2ccccc2)n1-c1ccccc1
",3.3786,0.5058628770220001,2.685486906763977
"O=C(CCC1OCCCO1)c1c2ccccc2cc2ccccc12
",4.7189,0.492487931273,2.333036920999769
"Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCO
",0.63752,0.580789239735,2.613726577222636
"O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1
",4.5573,0.595421294921,3.2531846037383736
"Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccccc4)c(C)c3cc12
",4.75596,0.450610038854,2.4807857069463357
"COc1ccc(C(=O)C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1
",-0.006,0.771146749129,4.359191437726992
"OC[C@H](O)CSc1nc(Cl)ncc1Br
",1.3378,0.504322186359,3.3764990412268823
"Cc1ccccc1NC(=O)c1c(C)nc(Nc2nc3ccccc3o2)nc1C
",4.5389599999999986,0.52155452561,2.305588506201124
"C[C@H](O)c1ccc(N2C[C@@H](C)[C@H](C)C2)c(Cl)c1
",3.4855,0.8530507326710001,3.2663349310371323
"CC(C)N(C[C@@H]1CCCCO1)C(=O)[C@@]1(C)CCCO1
",2.3616,0.786853427906,3.597008706953484
"O=C1C=C/C(=C\[NH2+]Cc2ccc(C(=O)[O-])cc2)C=C1[N+](=O)[O-]
",-0.7031,0.594662923995,3.8317054505032764
"O=C(COC(=O)c1c(F)cccc1F)NC(=O)NC1CCCC1
",1.89,0.8328251668350001,2.04054722489691
"O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(F)cc2Cl)c1
",3.155,0.480929369554,2.1266986811609154
"C[NH2+]Cc1cccc(S(=O)(=O)NCc2sccc2C)c1
",1.22822,0.8527404253990001,3.0516789822046237
"Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]C[C@@H](O)C1CCOCC1
",1.98682,0.848632734922,4.380149442616954
"COC(=O)c1nn(C[NH+](C)Cc2ccc(Cl)cc2)c(=O)c2noc(C)c12
",0.80532,0.672077983201,3.80678256038302
"CCOCC(=O)CSC1CCCC1
",2.2678,0.66202877332,2.5569495213185967
"COc1cccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)c1OC
",3.62294,0.7343468529780001,2.115386918336158
"CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc(C)o1
",4.4241,0.463499127169,2.995929501794484
"CCOc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc(Br)c1OC
",3.6782,0.552257871411,2.8792498484776967
"CCOCC(=O)Nc1cccc2ncccc12
",2.2098,0.8780955166609999,1.7697387953413397
"CC(C)C[C@H]1C[NH2+]CC[C@@H]1c1cccc2c1OC(C)(C)C2
",3.1131,0.896682327791,4.3492759183621335
"N#Cc1cc([N+](=O)[O-])ccc1NCCc1csc(N2CCCC2)n1
",3.17778,0.629983503438,2.476668255495035
"C[C@@H]1COCCN1Cc1ccc(C(=O)NN)cn1
",-0.0942,0.458513267799,2.8483393113909123
"C[C@@H]1CCc2c(sc3nc(CCC(=O)Oc4ccccc4)[nH]c(=O)c23)C1
",3.6476,0.54869463296,2.797696252690713
"C=CCOc1ccc(C(=O)N2CCC[C@H]2C(=O)[O-])cc1
",0.6059,0.751260865914,2.8490350751020053
"Cc1ccc(C(=O)N2CCC[C@H]2c2nc(C3CC3)no2)cc1C
",3.54114,0.849119360622,2.6918594119405292
"Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccc(F)cc3)nnc2-c2ccncc2)cc1C
",5.05474,0.373961307195,2.7027714485597034
"CN(Cc1nnc2n1CCC2)C(=O)c1cc2c(s1)CCC2
",2.0467,0.875715185448,2.6262466469138843
"COc1ccc([C@@H](C)[C@H](C)N[C@@H](CO)c2cc(F)c(F)c(F)c2)cc1
",3.9277,0.716505546447,3.342504436838889
"O=C1C[C@@H](C(=O)N2CCCCC[C@H]2c2ccncc2)CN1CC1CC1
",2.7838,0.8410172648109999,3.0754864350192506
"Cc1nnc2sc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nn12
",2.91472,0.428071314323,2.543227202561374
"COc1ccc(C(=O)N2CC=C(c3cccc(C)c3)CC2)c(O)c1
",3.63872,0.913488118596,2.155864025709477
"Cc1cc(NCc2ccccc2F)c2ccccc2[nH+]1
",3.71352,0.747221245766,2.9504985540121265
"CCn1c(CN[C@H](CC(C)C)C(=O)NC)nc2ccccc21
",2.3065,0.826209906892,2.646087209947225
"Cc1ccc(C(=O)C2CCN(C(=O)c3cccc(OCc4csc(C)n4)c3)CC2)c(C)c1
",5.38246,0.45965732946,2.277505275785624
"CC(C)Cc1nnc(NC(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)s1
",2.2139,0.8405059265170001,3.368199971816444
"Nn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1Br
",3.7619,0.336800945776,2.2649283287019277
"C[C@H](O)CN(C)C(=O)NCc1ncccc1F
",0.7429,0.8307324196070001,2.8655104554354995
"COC(=O)CN(CC#N)Cc1nc(N)c2c(C)c(C)sc2n1
",1.3889200000000002,0.662362994173,2.808600280263679
"Cc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)Nc2cn(C)nc2C)cc1
",2.15824,0.5904188069030001,3.1587632668969214
"CCC[C@H](CS)COc1ccc2c(c1)CCC(=O)N2
",3.2962,0.770653197866,2.9945186811105438
"O=C(Nc1cccc(Br)c1)C1CCN(C(=O)NC2CC2)CC1
",2.9716,0.8557504952189999,1.9188605780304293
"C[C@@](O)(c1ccccc1)[C@@H]1CC[NH+](Cc2ccccc2)C1
",1.9991,0.8851947046940001,4.097138539067862
"CN(CC[C@H]1CCCCO1)C(=O)c1ccc2c(c1)OCO2
",2.4465,0.8543650587630001,2.664923488325046
"CC(=O)N(c1nc(CSCC(C)C)cs1)c1cccc(C)c1C
",5.33374,0.6829015290479999,2.568388124622185
"CC[NH2+]C[C@H](CC)Oc1ccc(C)cc1
",1.7357200000000002,0.762562148722,3.520872453459539
"c1ccc(-c2nc(CN3CC(c4nc(-c5cnccn5)no4)C3)cs2)cc1
",3.2495,0.520202060914,2.496482307991867
"O=S(=O)(CCO)[N-]c1cc(C(F)(F)F)ccc1Cl
",2.6861,0.925536217239,3.4894733637987887
"Nc1nnc2c(n1)[nH]c1ccc(S(=O)(=O)N3CCOCC3)cc12
",0.1092,0.698683535767,2.5453313813654432
"CCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc21
",5.54439,0.3620478708910001,2.4410194474047118
"Cc1csc(/N=C2/S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C)n1
",3.00762,0.7888618224259999,2.83176198951038
"CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
",4.1971,0.4932657972,2.4102796475247783
"Nc1ccc2c(c1)N(C[C@@H]1C[C@H]3CC[C@@H]1C3)C(=O)CO2
",2.4304,0.841122688195,4.133865159945444
"CO[C@H]1CCCN(C(=O)c2cccc(NC(=O)NC(C)C)c2)C1
",2.4675,0.894809983996,2.455185872739346
"Cc1ccc(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])c(C)n1
",1.12704,0.856456046763,3.273218673386183
"CC(C)Cn1c(S[C@@H]2C[C@H](C)OC2=O)nnc1-c1ccco1
",2.9902,0.780527998821,3.458620280595124
"COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(C)=O)nn32)cc1
",4.0124,0.6973870977809999,2.870191384812792
"C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CC=C(C2=c3ccccc3=[NH+]C2)CC1
",0.9398,0.803027395405,3.7174456008047176
"C[C@@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
",1.938,0.801310580812,2.7779674021832133
"Cc1c(/C=C(/C#N)C(=O)NC[C@H](C)Oc2ccc(F)cc2)cc(C#N)n1C
",2.83498,0.624220282893,3.1358938976222444
"COCCNC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
",2.1891,0.8044825244149999,2.3178464341098355
"COC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H](C)Oc1ccccc1)O2
",2.3604,0.8061808346349999,2.763573264189846
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N(C)Cc1nnc(C2CC2)n1C
",2.7674,0.926217351936,3.4195773690851863
"CC(C)[C@H](C[NH2+][C@H](C)C[C@@H]1CCC[NH2+]1)[NH+]1CCCC1
",-1.2425,0.546238582405,6.791708931517081
"O=C(NCCCn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1ccc2c(c1)OCO2
",3.5042,0.574808671808,2.214984377565777
"CC(C)[C@@H]([NH3+])CNC(=O)[C@@]1(C)CCCO1
",-0.0618,0.7103170756,4.355045625338834
"O=C(NC[C@@H]1CC[NH+](Cc2ccc3c(c2)OCCO3)C1)c1nc[nH]n1
",-0.5893,0.702177629646,4.615118711526528
"O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1Cl
",4.8991,0.803335264047,1.4948594259919157
"COCCN1C(=O)NC(=N)[C@H]1C(C)C
",0.65987,0.710725920935,3.63904270027054
"C[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)C1CC[NH+](C)CC1
",0.25,0.733945841187,5.131479840387893
"O=c1cc(CSc2ncc[nH]2)c2cc(Cl)c(O)cc2o1
",3.1674,0.565574580936,2.706340896606012
"Cc1cccc(N(C)S(=O)(=O)c2ccc(Cl)nc2)c1
",2.86852,0.81219965013,2.078644209796707
"O=C(O[C@H]1C=C(c2ccc(Cl)cc2)CC1)[C@@H]1CCc2cn[nH]c2C1
",3.9572,0.8294938692839999,3.650156299535925
"Cc1cc(NC(=O)COC(=O)c2sc(-c3ccccc3)nc2C)no1
",3.21044,0.694046966971,2.1479636955482557
"CC(C)=CC(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1
",-0.0013,0.7893047932289999,3.4931904261688054
"N#Cc1ccccc1OCc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1
",5.10608,0.465895614598,2.1862138807972435
"COC(=O)c1cccc(N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1
",3.2499,0.8075184168940001,2.1558055312627453
"CC(C)Sc1ccccc1C(=O)NC[C@@H](C)C#N
",3.07658,0.8196357404000001,2.7142400039756382
"C[C@@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1nc(C2CC2)n(-c2ccccc2)n1
",4.5782,0.539610495669,3.1715548608401263
"Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(C[NH+]2C[C@@H](C)C[C@H](C)C2)cs1
",2.45844,0.583026126022,4.4285073304622005
"Cc1ccccc1OC(=O)c1cccc(Cl)c1
",3.86762,0.574957941948,1.5358386972251736
"O=C(COc1ccccc1)NCc1nnc2n1-c1ccccc1CC2
",2.0611,0.7788375592039999,2.16052171434712
"Nc1ccc2c(S(=O)(=O)Nc3ccccn3)cccc2c1
",2.6178,0.725772423412,2.046348235816785
"C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)C(=O)Nc2ccccc2F)cc1
",2.0379,0.6944013945469999,3.7053290896591182
"Cc1nc(N2CCN(c3ccccc3C#N)CC2)c2cc[nH]c2n1
",2.4646,0.785171019662,2.4316534633306777
"Cc1cc2c(=O)n(CC(=O)N3CCC[C@H](C(F)(F)F)C3)cnc2s1
",2.56732,0.826327615574,3.0144134972870003
"O=C(COC(=O)c1cccs1)NCc1ccc(Cl)cc1
",2.8747,0.857394502483,1.7759740949865783
"COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cccc2cc(C)cnc12
",3.31102,0.689803872011,2.1466828849149437
"O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
",3.4719,0.918171911808,1.561599886920744
"C[C@@H](N[C@@H]1CC[NH2+]C1)c1ccccc1Cl
",1.3263,0.8074803553219999,4.09093893482005
"CC1CCC(NS(=O)(=O)CC(=O)Nc2cccc(OC3CCCC3)c2)CC1
",3.4446,0.726210466143,2.3543099778220373
"COC(=O)[C@H](CC(C)C)n1c([C@@H](C)Cl)nc2cnccc21
",3.4913,0.612457950016,3.440084386076398
"C/C(=N\[N-]S(=O)(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
",3.8439,0.420607011897,2.9844540586881205
"C[C@H](C(=O)N(C)Cc1nc2ccccc2s1)[NH+](C)CCS(C)(=O)=O
",0.2025,0.7748200539489999,3.9992248371521537
"CNS(=O)(=O)[C@@H]1CC[NH+](Cc2ccc(Oc3cccnc3)c(C)c2)C1
",0.8887200000000001,0.812740054375,4.2116219442283525
"C[C@H]1CN(C(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)C[C@H](C)O1
",1.6726,0.831016149515,2.961423653720201
"CSCC[C@H]([NH3+])C(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
",1.2189,0.748464291662,4.015103878809072
"O=C(N[C@@H]1CC[NH+](CC2CCCC2)C1)N[C@@H](CO)c1ccc(Cl)cc1
",1.52,0.6223087812210001,4.230709301092283
"O=c1[nH]c(NC[C@@H]2CCCO2)nc2nccc(-c3ccccc3)c12
",2.576,0.769732813141,2.9266767199798007
"COc1ccccc1-c1nnc(NC(=O)c2cccc(S(=O)(=O)C(C)C)c2)o1
",3.1796,0.665260998178,2.2273004440709467
"Cc1c(C(=O)N[C@H](C[S@@](C)=O)c2ccccc2)cnn1C(C)C
",2.62202,0.880921221072,3.2673296421461133
"Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
",0.30772,0.698364271966,3.5651272185599776
"Nc1c(Nc2ncc(C(F)(F)F)cc2Cl)nc[nH+]c1N1CCc2ccccc21
",3.9829,0.661997069578,3.3671132895506863
"Cc1ccc([C@H](C)NC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
",4.72302,0.5858900091870001,2.2980731886015366
"CC(C)c1ccc2c(c1)[C@@H]([NH2+]C(CO)CO)CCC2
",1.104,0.755615309146,3.9679723337472144
"CC(C)c1noc(CCNC(=O)OC(C)(C)C)n1
",2.2602,0.89442670502,2.29341927214576
"Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)NC4CCCCC4)ccc32)cc1
",4.19902,0.786110490441,2.1470892032635795
"C=CCOc1c(C[NH+]2CCC[C@@H](COC)C2)c(C)nn1C
",0.7346199999999999,0.7669007833949999,4.7364660096268
"Cc1cc(N(C)Cc2cccs2)c([C@H](C)O)cc1F
",3.88532,0.887776368837,2.9230694700651783
"CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1
",3.8846,0.665974259792,3.0219465977070565
"CN(Cc1cccc(C#N)c1F)Cc1ncnn1C
",1.4578799999999998,0.842046425197,2.674457071245852
"O=C1CCN(c2ccc(N3CCCC3)cc2)C(=O)N1
",1.7331,0.886461557553,2.0751820903776643
"C=C(C)COc1cc(CN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)ccc1OC
",2.1491,0.7931516941660001,4.527983649313532
"CO[C@@H]1CC[C@H]2OCCN(Cc3cccc(F)c3Cl)[C@@H]2C1
",3.2474,0.841085084164,3.5323197622708875
"C#CCN(CC(=O)[O-])C(=O)c1snnc1CC
",-1.0742,0.6548625909529999,3.555308387860622
"CS[C@H]1CCC[C@H](NC(=O)NCc2ncc(C)s2)C1
",2.92492,0.890675207685,3.498347603905588
"COc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@H](C)O[C@@H](C)C1
",1.6511,0.659396665764,2.797984587201059
"Cc1nnc(S[C@@H](C)CCO)c(C(=O)[O-])c1C
",0.31994,0.780014467783,3.727628114298376
"N#C[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cc1F
",2.05648,0.838449832732,3.350769069921664
"O=C(Cc1cn2ccsc2n1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",2.3615,0.436185591317,2.6980361484716244
"CC(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1
",2.5006,0.5783240494080001,2.13166469207885
"COc1ccc(-c2c(C(=O)[O-])sc3c2N=C(O)C[C@H]3c2ccc(OC)c(OC)c2)cc1
",3.928,0.604929188233,3.4725680477313055
"Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
",3.71682,0.708690500264,1.9868447463619177
"COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3o2)cc1
",4.97232,0.356516286096,2.0676115892992755
"O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
",3.2792,0.757552293647,1.8646429510021212
"O=C(NO[C@@H]1CCCCO1)c1c[nH]c2ccc(Br)cc12
",3.1184,0.8338933224230001,2.949816744294882
"CCN(C(=O)NCCc1nnc2n1CCC2)[C@H](C)C(C)C
",1.8428,0.8760636099369999,3.092123083924473
"COc1cc(NC(=O)c2ccc(C)c(C)c2)cc(OC)c1OC
",3.58154,0.8934285743350001,1.7219024103364706
"O=C(NCCC1=CCCCC1)Nc1nnc(-c2ccccn2)s1
",3.6121,0.800357288152,2.4613655648290376
"O=C(NC1CN([C@@H]2CC[NH2+]C2)C1)OCc1ccccc1
",-0.0673,0.833765575849,3.5696684684328126
"CN(CCN(C)S(=O)(=O)c1ccc(CC#N)cc1)c1ccccc1
",2.50958,0.773740914051,2.1934895204079283
"CC1(C)C[C@H]([NH2+]C(C)(C)C(N)=O)C(C)(C)O1
",0.1598,0.7421885247229999,4.587654623190766
"CC[C@@H]1C[C@](O)(COC)CCO1
",0.9529,0.7021931875309999,3.5903486133973
"COc1ccc(C(=O)NC(C)(C)C)cc1I
",2.8281,0.8397767345430001,1.9876429808428373
"Cn1c(=O)oc2cc(NC(=O)NCc3cccc(C#N)c3)ccc21
",2.32488,0.773575626444,2.215995021184588
"O=[N+]([O-])c1c(NCCNS(=O)(=O)c2ccccc2)nc2ccccn12
",1.6329,0.378219962754,2.380003782222147
"O=C(NCCc1ccco1)[C@H]1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1
",1.2928,0.7476612676209999,4.024619753637538
"Cc1ccc([C@@H](C)S)s1
",3.04732,0.5898392043649999,3.3233464627603
"O=C(c1scnc1C1CC1)N1CCC[C@@H](n2cccn2)C1
",2.6943,0.871862216284,3.294628406357834
"Cc1csc(SCc2cc(=O)oc3cc(C)c(C)cc23)n1
",4.46706,0.505078773538,2.38991950048432
"CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)ccc21
",2.5361,0.6757931216140001,2.9204325981630426
"O=c1c2cnn(-c3ccc(Br)cc3)c2ncn1CCc1ccccc1
",3.5874,0.5177120236899999,2.071716989601301
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",3.1129,0.6293281828689999,2.7477339451050504
"C[NH+](Cc1ccc(F)cc1F)C[C@@H](O)C1CC1
",0.7504,0.795460587835,4.185602700415607
"C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1oc2ccccc2c1C[NH+](C)C
",3.5635,0.643384459827,3.469780438067229
"C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O
",3.4695,0.60640670432,2.7998648133152955
"CC[C@@H](C[NH+]1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccccc1
",2.62462,0.7823557794410001,3.8651977911522506
"Cc1ccccc1Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(C)c(C)n23)n(C)c1=O
",2.30196,0.507611772461,3.111356907147752
"CC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)c1ccc(F)cc1
",2.3886,0.7119903477480001,3.5032781498447316
"CC(C)=CCC[C@H](C)[NH2+]C[C@@H]1CCC(=O)N1C
",1.3055,0.705002060998,4.502438820816946
"O=C(NCC#Cc1ccccc1)NCc1cccc(CN2CCCC2=O)c1
",2.6599,0.8015639250390001,2.284708824544934
"CC(=O)Nc1ccc(C[NH+]2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)cc1
",4.1351,0.42915108946,3.844409566656607
"O=c1[nH]c(Cc2nccn2Cc2ccccc2)nc2ccccc12
",2.7587,0.626019084733,2.2145586978145038
"N#Cc1c(F)cccc1NCc1ccc(N2CCC(O)CC2)c(F)c1
",3.4096800000000003,0.8751510497380001,2.280485038993543
"C[NH+](Cc1ccc(CCC(C)(C)O)cc1)Cc1cccnc1
",2.0,0.824643997674,3.5656363536644284
"CC(C)(C)[C@@H](O)[C@]1(C[NH3+])CCOC1
",0.042,0.660667807358,4.68982166830845
"COC(=O)c1cccc(NCc2cccc(OC)c2)n1
",2.4889,0.8464457403219999,1.877162758954192
"C[C@@H](CO[C@H]1CCOC1)NC(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
",2.7271,0.778959868408,3.5165048090433206
"CC(=O)NC1CCN(C(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)CC1
",1.7340400000000002,0.910806458279,2.771907988123962
"Clc1cc(Cl)c2c(n1)CCC2
",2.8771,0.565663713467,2.5485497159498363
"COc1ccc2oc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c(C)c2c1
",2.12612,0.801489210664,2.8420032163956566
"O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)CC2=c3ccccc3=[NH+]C2)C1
",0.4719,0.805123542343,3.4873465130179184
"CC(C)[C@H](C[NH2+]Cc1cn(C)nc1-c1ccccc1)N1CCOCC1
",1.5073,0.83683175993,3.573821614788309
"Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(O)c1
",3.51452,0.503515181037,1.9368994908775148
"CCS(=O)(=O)CCN(C)C(=O)c1ccc(C)c(C)c1
",1.81014,0.833637846632,2.118635097370671
"CCCN[C@]1(C#N)CCC[C@@H]1CCOc1ccccc1
",3.51758,0.806767336039,3.349025065852085
"COc1ccccc1N(C(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",3.32972,0.432749830054,2.4477699502983423
"COc1ccc([C@@H]2CCN(C(=O)N[C@H]3CC(=O)N(C4CC4)C3)C2)cc1
",1.9574,0.914027776426,2.971162572614052
"Cc1cccc(NC(=O)N2CCN(Cc3nc(-c4ccccc4)oc3C)CC2)c1C
",4.61656,0.658926720885,2.1322861973177965
"CC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1
",3.6802,0.668223963571,1.7021458368598097
"N#Cc1ccc2ncc(C[NH+]3CC[C@@H](NC(=O)Nc4ccc(F)cc4)C3)n2c1
",1.32398,0.6462553373009999,4.1728643247018535
"COc1ccc(/C=N\n2cnc3c([nH]c4ccccc43)c2=O)cc1CO
",2.2609,0.554605306698,2.515490412540583
"Cc1ccc([C@H](CNC(=O)N[C@@H]2CCc3c(O)cccc32)[NH+]2CCCC2)o1
",2.00012,0.653378760119,4.351221663639212
"CCN[C@@](C)(C#N)CN(C)C[C@@H]1CCC[NH+]1C
",-0.5129199999999999,0.681963247668,5.236747974515393
"N#Cc1cccnc1N1CCN(c2cccc[nH+]2)CC1
",1.09398,0.827093036541,3.269860254322337
"C[C@@H]1CS[C@H]([C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])c2ccccc2)N=C1C(=O)[O-]
",-2.8958,0.5779267142769999,5.132125540822894
"CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2ccc(Cl)nc2)C1
",3.2407,0.7627561448899999,3.4512593124757838
"O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccc(F)cc1
",3.6358,0.892325147331,2.2126430735143163
"CC(=O)Nc1ccc(Sc2ccccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
",5.3421,0.515206101226,2.2962591412681803
"CCCOC(=O)CCNC(=O)Nc1c(F)cccc1Br
",3.053,0.768612972777,2.114332578608222
"COC(=O)Cn1cnc2sc(C)cc2c1=O
",0.93942,0.741187687687,2.312431342481199
"Cn1ccnc1[C@H](NC(=O)c1cnc2sccn2c1=O)c1cccc(F)c1
",2.148,0.587570647515,3.0238310307593785
"CCn1nc(CSc2cc(C)ccc2N)c2ccccc21
",4.23912,0.555153863439,2.3507513127398636
"C[C@H]1CC[C@H](C)N(C(=O)Cc2csc(-c3nc[nH]n3)n2)C1
",2.1177,0.945856909195,3.810449203890164
"CO[C@H](CNc1ncccc1C#N)c1ccccc1
",2.75288,0.884929701461,2.669213552905415
"CCCCC[NH+](C[C@@H]1CSc2ccccc21)C(C)C
",3.3594,0.735296272097,4.284439911597895
"CCc1nc2ccccc2n1C1CCN(c2ncnc3sccc23)CC1
",4.4449,0.516350348055,2.463566352600523
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccn2)cc1
",5.38732,0.3713143225990001,2.246675906281915
"O=C(Cn1nnc(-c2ccccc2)n1)N1CCO[C@H]2CCC[C@H]21
",1.12,0.859818545393,3.0981735012282083
"CCOC(=O)c1c[nH]c2c(C)cc(Cl)cc2c1=O
",2.66662,0.846223667155,2.2051658184565923
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NCC(C)(C)c1ccccc1F
",2.67764,0.7680726255949999,2.983474516296475
"C#CCN(CC#C)C(=O)[C@H](C)O[C@H]1CCC[C@H](C)C1
",2.0652,0.712180513451,4.0062902924638255
"CCc1noc(C)c1C(=O)Nc1ccc2c(c1)OCCO2
",2.56892,0.937147093997,2.1948090050475546
"CCOc1ccc(C2(CNC(=O)c3ccc(Br)cc3F)CCOCC2)cc1
",4.4651,0.6959785848819999,2.2943309568430164
"O=C(N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc2ccccc12
",4.5469,0.524175998335,4.348413543770416
"Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
",3.33502,0.7214268826289999,2.4972486925050976
"O=C(NCCOc1ccccc1)C1=Cc2cc(F)ccc2OC1
",2.7967,0.8582142469930001,2.143841954374522
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@@H]1c1cccc(F)c1F)c1ccc(F)cc1
",2.3551,0.625722672769,3.4765167790564035
"CC[C@@H](CSC)NC(=O)NOCc1ccccc1
",2.559,0.7456938683050001,2.8561148770017706
"CC(C)[C@@H](NC(=O)CCc1nc(-c2ccccn2)no1)c1ccc(F)cc1
",3.7168,0.668004480873,2.6731708908992378
"C[C@H]1CC[C@@H](C)[NH+](CC[NH+]2CCCCC2)C1
",-0.2415,0.6793483490539999,6.2597101355817
"O=C(COc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
",1.2283,0.8629332744600001,2.8203190968317284
"CN[C@@H](c1cscc1C)c1[nH+]ccn1C
",1.5179200000000002,0.846414104551,4.817594431481516
"NC(=O)[C@@H](Cl)c1cccc(C2CC2)c1
",2.3292,0.764328460684,2.7191419562066383
"BrC/C=C/c1ccc2c(c1)CCO2
",3.0296,0.7126156511120001,2.494334081992632
"CCc1c(C(=O)COc2ccccc2N2CCC[C@@H](C)C2)[nH]c(C)c1C(C)=O
",4.586119999999998,0.680397775205,2.8841325090731456
"CCCN(C(=O)[C@@H](C)Oc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1
",2.18802,0.799269312156,2.9582263454428173
"COc1cc2c(cc1F)NC[C@@]1(CCOC1)N2
",1.8308,0.7883002698430001,4.0875012951078435
"Cc1cccc2sc(NC(=O)CN(C)c3nc4ccccc4s3)nc12
",4.28932,0.559769233341,2.249701236176642
"CC(C)n1cnnc1[C@@H]1CCCN(c2cc(-n3cccn3)nc(N)n2)C1
",1.8009,0.7678261431010001,3.346925175767636
"O=C(COc1ccc(Br)cc1F)NC1CCCCC1
",3.4159,0.9000362499879999,1.8552591999347747
"O=C(CCCc1cc(F)ccc1F)N1CC[C@@H](Nc2ccccc2)C1
",4.0005,0.828643184223,2.4877081532498457
"O=C(c1ccc(Br)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",4.3027,0.701031000917,2.4343013972801035
"Cc1ccc(C)c(S(=O)(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])c1
",-2.34496,0.628482047335,4.024151791152251
"CN(CC[C@@H]1CCCC[NH+]1C)Cc1cnnn1C
",-0.2958,0.809459123468,4.941170647458959
"COc1ccc(Br)c(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1
",3.1023,0.736518014169,2.2482739573245656
"CCN(Cc1ccccn1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1
",2.09222,0.6915968875830001,2.231972390022797
"Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccco2)CC3=O)cc1C
",3.74974,0.7069515479180001,2.9133041890971154
"Cc1cc(I)ccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1
",4.40972,0.6754591144059999,2.4153994200598787
"COC[C@@H](NC(=O)c1ccccc1C(=O)c1ccc(F)cc1)C(N)=O
",1.2868,0.74795060912,2.436799792045836
"CCOc1ccc(C[NH+]2CCS[C@H]3COCC[C@@H]32)cc1OC
",1.3831,0.8963467336700002,4.514122047102396
"O=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NC1CCCCC1
",2.7037,0.621145388587,2.222347384931465
"CC1CCN(C(=O)CNc2ccc(F)cc2OCC(F)(F)F)CC1
",3.4372,0.811843039615,2.2913656711228856
"Cc1ncsc1[C@@H](C)[NH2+]C[C@@H](O)C1CCCC1
",1.62702,0.847122474278,4.381102742221628
"CC[C@H]([NH2+][C@H]1CCCCC1(C)C)C(N)=O
",0.7825,0.723917977915,4.586854471492679
"C[C@@H]1CN(c2nccnc2C#N)CCN1Cc1ccc(-n2cncn2)cc1
",1.63968,0.704753543556,3.057290376476952
"Cc1cccc(C)c1OCc1nnc(SCC(N)=O)n1N
",0.7651399999999999,0.612342125396,2.310836193376467
"[O-]c1ccc(-c2ccc(F)cc2)[nH+]c1
",1.3804,0.6744098461910001,3.8794502010767538
"CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(C#N)cc1
",4.32718,0.873656637844,2.166806332296576
"Cc1csc(=O)n1CC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
",3.85922,0.71803388512,2.407364874079045
"C[C@H](N[C@H](CO)c1cnn(C)c1)c1cc(Cl)ccc1OC(F)F
",3.0591,0.7999787862000001,3.3017889828054554
"CC(C)n1nccc1C(=O)OC[C@H]1CN(Cc2ccccc2)CCO1
",2.5218,0.753433359357,2.8118908455575404
"O=C(Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.8427,0.557042081198,3.1672381191799786
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(Cn3cccn3)cc2)C1
",1.0852,0.844597014657,2.883009778385276
"NC(=O)C1(CNC(=O)C2(c3ccc(F)cc3)CCC2)CCOCC1
",1.6457,0.866106075656,2.64225163292228
"Cc1cc(NC(=O)C(=O)N2CC[S@](=O)C(C)(C)C2)cnc1Cl
",1.35142,0.6230899817059999,3.693564368132192
"Cc1nc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)cc(C)c3C)n(C)c2)cs1
",2.97356,0.690038406277,2.5593063622595182
"CC[C@@H](C)NC(=O)N[C@H]1CCN(C(=O)CCc2ccccc2)C1
",2.3178,0.846852230016,2.6618799718164436
"Cc1cc(C)nc(N/C(=N/C(=O)NC23CC4CC(CC(C4)C2)C3)N2CCC[C@@H](C)C2)n1
",4.2716400000000005,0.5248487022680001,4.511447696687965
"CCN(CC(=O)c1ccccc1C)Cc1cccc(C)n1
",3.4032400000000003,0.746100054187,2.0683648720618955
"CCn1cc(C[NH+]2CCC[C@H]3CCC[C@@H]32)cn1
",1.2504,0.845145160066,4.872133954448504
"COc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1OC
",0.393,0.588483315128,3.1684662629226192
"COc1ccc(C(=O)CCC(=O)N(C)[C@H]2CCc3ccccc32)cc1F
",3.9431,0.712447609394,2.6333030556411856
"CN[C@@]1(C#N)CC[C@H](Sc2nnc3n2CCCCC3)C1
",2.13088,0.927251669608,3.9448489385311296
"CCSC1=NCCCS1
",2.2324,0.585940569087,3.1259706107758536
"CNc1snc(C)c1-c1nc2cccc(Cl)c2n1C1CC1
",4.49822,0.7392252041490001,2.9014245852300835
"Cc1ccc(-c2n[nH]cc2CNc2ccc(C)c(C)c2)o1
",4.20706,0.723110711577,2.6361759281244765
"COC(=O)[C@H](Sc1nnc(C2CCCCC2)o1)c1ccccc1
",4.1237,0.5828495004300001,2.764565231952893
"COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(C)c2C)cc1OC
",3.83644,0.329313892456,2.674464464190125
"Cc1cccc2c(=O)n(CCC(=O)N(C)Cc3cc(Br)cs3)cnc12
",3.57762,0.6187294231589999,2.455230576835982
"Cc1ccsc1CNC(=O)N[C@H](Cn1cncn1)c1ccccc1
",2.88872,0.718215263759,2.8594699408434434
"CC(=O)N1CCC[C@H]1C(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
",2.2505,0.878677779539,3.001560206846449
"C[NH+]1[C@H]2CC[C@@H]1CN(S(=O)(=O)C[C@@H]1CCC[NH2+]C1)CC2
",-1.959,0.675661631029,6.60431259942805
"O=C(Cc1cccc(F)c1F)NCCc1ccc(F)cc1
",3.0053,0.892405467697,1.7986206738871893
"Cn1ccc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n1
",0.5770000000000001,0.7703351326610001,2.2780045283766843
"[NH3+][C@H]1CCC[C@H]1NC(=O)c1cccc(C(F)(F)F)c1F
",1.7373,0.8073073270100001,3.6397836865417386
"Cc1cc(F)ccc1NC(=O)N(C)CCCOc1ccc(F)cc1
",4.20602,0.7724525648010001,1.9079239635767011
"Cc1cc2c3c(c1)CCc1cc(C)cc(c1-3)CC2
",4.1676400000000005,0.6166164182899999,2.33228097543042
"CC[C@@H](C)c1ccc(N2C(=O)/C(=C\c3ccccc3C(=O)[O-])SC2=S)cc1
",3.9694,0.545771732709,3.0630868789112267
"COC(=O)Cn1c(=O)oc(=O)c2cccc(Cl)c21
",0.7811,0.7654334889959999,2.378528141847488
"CC(C)NC(=O)CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",1.4503,0.90150335605,2.037328731591828
"Cc1c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(=O)n(C)n1-c1ccccc1
",4.88462,0.612511595829,3.2746480899416275
"NC(=O)c1cccc(OCCC(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)c1
",2.2862,0.819273069522,3.850057829736216
"Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c2c1
",3.74122,0.700305965076,1.9020420385054384
"Cc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)c(C)c1
",3.0579400000000003,0.6844697679080001,2.8334832950271567
"O=C(c1ccc(CSc2ncn[nH]2)o1)N1CC[NH+]2CCC[C@@H]2C1
",0.1931,0.800355183994,4.598088659599249
"CCCCN(C)C(=O)N[C@@H]1C[C@@H](C)N(c2ccccc2)C1=O
",2.6219,0.906024088653,3.065822395878042
"Cc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1
",4.15532,0.637580390244,1.9654827157751649
"O=C(C[C@@H]1CSc2nccc(=O)n21)N1CCc2ccccc2C1
",1.8651,0.795399757833,3.03967797592534
"[NH3+]Cc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
",3.8724,0.7583091375309999,2.380590861704436
"C/[NH+]=C(/NCC(C)(C)N1C[C@H](C)O[C@H](C)C1)N[C@H]1C[C@H]1C
",-0.4718,0.503803691892,4.701816373688635
"CC[C@@H](C)NC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1
",4.2743,0.728827473041,2.4915666113831936
"COC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)c1
",2.81662,0.364408691047,2.026978785238308
"CC[C@@H](Oc1ccccc1OC)C(=O)N1CCN(c2ccc(OC)cc2)CC1
",3.21,0.7226114122949999,2.40407965404356
"CC(C)CN(CC(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
",2.8975,0.567533628235,2.1792855784741274
"COC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(C)n[nH]c3c2)c1C
",2.85516,0.639574439692,2.444632104689319
"CCCn1ccc(C(=O)Nc2cnn(Cc3cccc(OC)c3)c2)n1
",2.7988,0.713685663283,2.2151243130997202
"CCN(Cc1nccs1)[C@@H]1CCC[NH2+]C1
",0.6908,0.833629324453,4.372376749163834
"Cc1cccc(Cn2c(=O)[nH]c3ccsc3c2=O)c1
",2.10802,0.779559607406,2.155966892242466
"CCC[C@H](C)N(C)S(=O)(=O)c1c(C)cc(N)cc1C
",2.6947400000000004,0.841848935186,2.8410104131879894
"Cn1cc(C(=O)Nc2cc(Cl)ccc2[N-]S(=O)(=O)c2ccccc2F)cn1
",3.859,0.672100692211,3.0412607310687907
"Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)NC1CCCCC1
",4.46382,0.8022840943539999,2.4738115624620214
"CCN(C1CC[NH+](CC(=O)N2[C@@H](C)CCC[C@@H]2C)CC1)S(C)(=O)=O
",0.1047,0.776915598004,4.535565192181741
"Cc1nonc1CC(=O)N[C@@H]1CC[C@H](C(=O)N2C[C@H](C)O[C@H](C)C2)C1
",0.8412200000000001,0.8778055884810001,3.74546267075179
"O=C(N[C@@H]1C=C[C@H](C(=O)[O-])C1)c1ccc(Cl)cn1
",0.1594,0.809807086652,3.843899932526832
"Cn1cnnc1-c1ccccc1NC(=O)c1cccc(COc2ccccc2C(N)=O)c1
",3.4123,0.459878351072,2.234377963131724
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccn(C3CCCC3)n2)C1
",0.7936,0.87583636271,4.116241511582472
"CC[C@@H]([NH3+])c1c(Cl)cccc1Cl
",2.6864,0.764958324219,3.4675167477118123
"CC(=O)c1c[nH]c(C(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)c1
",2.2818,0.837345713747,2.7952960653377605
"CC(=O)Nc1cc(NC(=O)N[C@@H]2CCc3ccccc32)ccc1Cl
",4.1074,0.755002056163,2.4058815762668435
"CC(C)C[C@@H]([NH2+]C[C@@H]1CCS(=O)(=O)C1)c1ccccn1
",1.1669,0.8677293343770001,4.176893851376905
"CSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1
",2.1289,0.35279615302,2.8853148958883974
"O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(F)cc1
",4.2768,0.7760035804090001,1.5218997742783245
"CN(C)C(=O)CNC(=O)N(CCC(F)(F)F)C1CCCCC1
",2.3713,0.84496864942,2.518014882610487
"CC(C)(C)[C@H](NC(=O)C(=O)Nc1cc(F)ccc1F)c1ccccc1
",3.8069,0.8052178261540001,2.5831153930688515
"CCc1nc(C(=O)N(CCO)Cc2ccccc2)n[nH]1
",1.0018,0.8346661596349999,2.3787020302092508
"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cc3ccccc3s2)CC1
",3.2015,0.8554201360220001,2.887251687897498
"Cc1cccc(-n2ccnc2SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c1
",2.78972,0.580431612391,2.660306054205096
"COCCN1[C@H](C)C[NH+](Cc2ccco2)C[C@H]1C
",0.4035,0.8417072056129999,4.570498249268914
"CC(=O)N(C)c1cccc(NC(=O)N2[C@@H](C)C[C@H]3CCCC[C@@H]32)c1
",3.8542,0.8672463848469999,3.3711817701685765
"COc1ccc([C@@H]2CCCN2C(=O)CSc2ccc(Br)cc2)c(OC)c1
",4.9221,0.577067912201,2.550704493854953
"CCCCC(=O)c1cc(C)c(C)cc1C
",3.98476,0.6540934564549999,1.8373215803423784
"c1ccc(CSC2=NCCS2)cc1
",3.0226,0.733980322124,2.275216081369773
"COc1ccc(C[C@@H](C)[NH2+][C@H]2C=CCCC2)cc1OC
",2.3069,0.8105158204649999,3.8632091926146135
"O=C(NC[C@@H]1CCCO1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
",1.3655,0.75737958903,3.7541727979863
"COc1nnc(C[NH+]2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N3)s1
",0.7679,0.860184264491,4.865071919638121
"C[C@H](C[NH2+]Cc1ccc(Br)s1)Cn1cc[nH+]c1
",1.5259,0.846876440282,5.388475461237151
"O=C(Nc1ccc(F)c(F)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
",3.6942,0.846636857029,2.8344763700354885
"Cc1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3C(F)(F)F)C2=O)c1C
",3.72794,0.720563270861,2.7244130010934478
"O=C([O-])CCn1c(SCc2ccccn2)nc2ccccc2c1=O
",1.2238,0.5011655457590001,2.468938489608748
"C[C@H](C(=O)[O-])[C@H](C)[NH+]1CC[C@H]([NH+]2CCCCC2)C1
",-2.5131,0.6156564046840001,6.597308355072557
"C[C@H](C(=O)N1CCC[C@H](n2cncn2)C1)c1cccs1
",2.3068,0.8727000802860001,3.3951828907857724
"Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-]
",3.91014,0.403949976411,3.248119900422564
"Cc1ccc(OC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1
",2.81092,0.853290770712,2.789263250300316
"CC(C)[C@H](NC(=O)N(C1CC1)[C@@H](C)C1CC1)c1ccc2c(c1)OCCO2
",4.1274,0.800154661894,3.3264243036908865
"Cc1ccc(SCC(=O)O[C@@H](C#N)C2CC2)cc1
",2.9325,0.598376604285,2.9360640353728105
"[NH3+][C@@H]1CC[C@@H](Nc2cc(F)c(F)cc2F)C1
",1.6788,0.752845740132,3.7918562266384934
"COc1cc(N[C@H]2CCC[NH+](Cc3cccc(OC)c3O)C2)cc(OC)c1
",2.0774,0.696571786089,3.932452094746564
"O=C(NCCNc1ccc([N+](=O)[O-])cc1)C1=Cc2cc(F)ccc2OC1
",2.738,0.468581667116,2.3844810487152195
"Cc1nn(-c2ccccc2)c(Cl)c1C[NH2+]CCCn1cc[nH+]c1
",1.60342,0.662699186383,4.092655042778657
"Cc1cc(NC(=O)Cc2csc(-c3ccoc3)n2)ccc1N(C)C
",3.95872,0.73684214903,2.424626016659701
"Cc1cc(C(C)(C)C)cc(C)c1CS(=O)(=O)[C@H](C)C(=O)NC(C)(C)C
",3.81894,0.8526332002789999,3.0032070543487484
"Cc1cc2ncn(C[C@@H](O)COC3CCCCC3)c2cc1C
",3.36334,0.903494048507,2.841259395139081
"CCN(C)[C@H](C[NH3+])c1ccc(F)c(Br)c1
",1.8229,0.8993063026620001,3.556588112800198
"COc1cc2c(cc1OC)[C@H](C)[NH+](CC(=O)Nc1ccc(N(C)C)cc1)CC2
",1.9105,0.8037889936910001,3.788288453564443
"C[C@H]1CCCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)C1
",2.6408,0.699597396855,2.733066171137578
"CC(=O)Nc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1
",1.4401,0.572045550558,3.611843131620871
"O=C(NCCOc1cccnc1)c1cccc(NC(=O)C2CCCCC2)c1
",3.4092,0.7203149721879999,1.9560940241554512
"CC(C)[C@@H]1CN(C(=O)c2nc([O-])c3ccccc3n2)CCS1
",1.917,0.85142856932,3.6718810186768347
"CCCN1CC(=O)N(CC[C@@H](C)O)CC1=O
",-0.1619,0.733687750293,3.04605154626769
"CC(=O)c1ccc(S(=O)(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)cc1
",4.0003,0.578876032585,2.6211936592841187
"C[C@@H](C[NH2+]C1CC1)C[C@@H]1CCO[C@]2(CCOC2)C1
",1.3241,0.811938062999,5.402078189045848
"CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N[C@@H](C)c1ccccc1
",3.6545,0.702584023828,2.779616967867428
"C[C@H]1CCC[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)[C@@H]1C
",3.5688,0.7443326986300001,3.2606382619259566
"COc1ccc(/C=C2\SC(=S)N(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC
",-0.2335,0.486085956237,3.349579451435755
"CCc1ccccc1-n1c(N)nc2c(C)ccnc21
",2.87352,0.7567159332469999,2.346982276857851
"CC[NH+]1CCC[C@H]1CNC(=O)CC[C@@H]1CCCO1
",0.129,0.7269343549799999,4.6342514494874365
"O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)NCc1ccco1
",3.4847,0.398474229829,2.7219806308845538
"COc1ccc(Oc2ncnc(Nc3ccc(F)c(F)c3)c2N)cc1
",3.8815,0.707108498985,2.110844302265482
"COCCN1C[C@@H](C(=O)Nc2ccccc2-c2nc(C(C)C)n[nH]2)CC1=O
",2.0285,0.779339721546,2.9664073728383524
"COc1cccc(N2CCN([C@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1
",1.8415,0.824361097655,3.081516137097953
"O=C1/C(=C/c2cccc3ccccc23)SC(=S)N1Cc1ccco1
",4.8342,0.477777912253,2.204254122671337
"Cc1ccc(S(=O)(=O)c2ncsc2SCC(=O)NCc2ccc(C)o2)cc1
",3.59424,0.570797931685,2.6712022776274957
"CC[C@](C)([C@@H]([NH2+]C)C1CCOCC1)[NH+]1CCCC1
",-0.1778,0.7251522116169999,5.53316431261733
"Cc1ccc(C)c(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)c1
",5.03134,0.615690485195,2.116913481147652
"Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1c(C)cc(Br)cc1C
",5.08878,0.7750508330060001,2.486857484091704
"COc1ccc(C(=O)CSc2nc(O)c3cnn(-c4cccc(C)c4)c3n2)cc1
",3.81312,0.286650494426,2.3385131142923097
"CC(=O)N1CCCS/C1=N/c1ccccc1
",2.6595,0.745231037953,2.4276618532747545
"CNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)c([N+](=O)[O-])c1
",1.0259,0.526867638203,2.802815101803981
"CS[C@H](CO)[C@@H](C)[NH2+][C@@H](c1ccccc1C)C1CC1
",2.1219200000000003,0.8056312697139999,4.408507748085127
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H]3CC[C@@H]4CCCC[C@@H]4C3)ccc21
",2.7984,0.8110789291570001,3.2803752605198966
"CN(Cc1cccc(F)c1)C(=O)NCc1nc2ccccc2s1
",3.777,0.768061591663,2.073550961785024
"COc1ccc2c(c1OC)CN(S(=O)(=O)c1ccc(C(=O)Nc3ccc(Cl)cc3)o1)CC2
",3.9495,0.558404565905,2.42813866547286
"CCCc1cc(C(=O)N2CC(OCc3ccccc3C)C2)[nH]n1
",2.71182,0.8876822363500001,2.4983402463466153
"CN(C(=O)C[C@@H](O)c1cccc(F)c1)[C@@H](CCO)c1ccccc1
",2.8313,0.8143920532979999,2.9888254942218357
"CC[C@@](SCC(N)=O)(C(N)=O)C(C)C
",0.495,0.693913447096,3.7806702500180895
"CC(C)c1ncc(NN)c(C(=O)N[C@H]2CCCC2(C)C)n1
",2.1941,0.5856182528239999,3.342626853294848
"CSCCOC(=O)c1oc2ccccc2c1C
",3.2610200000000003,0.606374423793,2.1392858126097885
"CC1(C)C(=O)N=C([C@H]2CCC[NH2+]C2)N=C1[O-]
",-1.3165,0.6318879135509999,5.345730916897061
"CC(C)(C(=O)[O-])N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S
",1.2288,0.473745697679,3.0568180116848014
"CNc1ncnc(NC[C@@H]2CCCO2)c1[N+](=O)[O-]
",1.0174,0.604387683235,2.9593691756443055
"C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCNC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
",1.4349,0.7106835963629999,3.5415725843950074
"Cc1ccc([C@H](C)[NH2+]Cc2ccc(C(=O)N3CCCCC3)cc2)cc1F
",3.58482,0.852749900368,3.157405533355992
"O=S1(=O)C[C@@H](Cl)[C@@H](C(Cl)(Cl)Cl)C1
",2.0086,0.635129621064,4.435066375635062
"CC[C@H](C)[C@@H](C(=O)[O-])[NH+]1CC(C)(C)C1
",-0.9243,0.6670902891139999,5.2505025427765055
"CCc1nn(C)cc1C(=O)N1CCC[C@@H](COc2ccccc2)C1
",2.9137,0.84094264163,2.7190576140398104
"O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)[C@@H]1CCCN(C(=O)c2ccoc2)C1
",5.2211,0.357433669022,2.9901220727067166
"OCc1cnn(-c2ccccn2)c1C(F)(F)F
",1.7784,0.8805150196439999,2.4664220646556143
"C[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)COC2)c1ccc(F)c(F)c1
",2.8534,0.8181938406329999,2.8310299260310696
"Cc1nc2cc(NC(=O)[C@H](C)Sc3ccc([N+](=O)[O-])cc3)ccc2o1
",4.16372,0.401820557374,2.65755452687622
"CNC(=O)[C@H](NC(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
",3.05582,0.874671696319,3.979098040076968
"C[C@@H](N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1cnccn1
",1.6805,0.926628561787,3.414664296728361
"CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)c1
",2.9317,0.569236760478,3.893703746870245
"Cn1c(S[C@@H]2CCOC2=O)nnc1-c1ccccc1
",1.8897,0.805593577837,2.733202923534785
"NC(=[NH2+])c1ccccc1-n1nnc2ccccc21
",-0.1151,0.49728849762,2.5937885029149914
"CCNS(=O)(=O)[C@H]1CC[NH+](CC(=O)Nc2cc(Cl)ccc2C)C1
",0.18342,0.694060723433,4.205092279508749
"CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12
",4.1096,0.356723317242,3.9201031117542096
"COc1cccc(-c2nnc(O)c3c2[C@@H](c2ccccc2F)n2nnnc2N3)c1
",2.6781,0.480976864601,3.5039509594735496
"C#CCNc1ccccc1C(=O)NCc1ccco1
",2.2547,0.806402310106,2.157735377090951
"O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
",3.5392,0.613272644612,2.4678743130997187
"C[C@@H](NC(=O)c1cnn2cc(Br)cnc12)c1ccc(F)cc1F
",3.261,0.745492134884,2.8488558246624236
"CC(=O)N[C@@H]1CCCN(C(=O)NCc2nccn2Cc2ccccc2)C1
",1.7415,0.8639161278640001,2.6587547142291736
"CS(=O)(=O)NCc1ccc(C(=O)Nc2cccc(-n3cnnc3)c2)o1
",1.1618,0.688467773593,2.4822508028071955
"COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1
",3.704,0.426007821869,3.1476372766293927
"c1ccc(-c2ccc(C[NH+]3CCC[C@@H](N4CCCC4)C3)cc2)cc1
",2.9967,0.9001620011689999,3.672358387448013
"O=C(CSc1csc(C(=O)[O-])c1)NC(=O)c1ccc[nH]1
",0.4884,0.798465950651,3.1852597514353933
"COCCn1cc(C(=O)Nc2ccc3ncn(C)c(=O)c3c2)c2ccccc2c1=O
",2.1471,0.551894113847,2.3284682408829878
"CCCC[NH+]1CCCC[C@H]1CNC(=O)c1cnc2c(C)cccn2c1=O
",0.97022,0.821206484203,4.212522744439326
"CC[C@H](O)[C@H]1CCCC[NH+]1Cc1cc(OC)c(OC)cc1C
",1.72052,0.847379730329,4.383639461194451
"COc1ccc(CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)cc1OC
",3.2283,0.7400888592479999,2.303230076694234
"O=C([O-])C1CC(F)(c2cccc(F)c2)C1
",1.1504,0.7450938001,3.008346195726993
"CCOC(=O)C1CCN(c2nc(C)cc(=O)[nH]2)CC1
",0.85782,0.833082205044,2.461249814351804
"Cc1nn(C)c(C)c1CCCNC(=O)NCc1ccc(F)cc1
",2.6080400000000004,0.802142063934,2.0390522729738336
"Cc1ccccc1COC1CCN(c2cc(-n3cccn3)nc(N)n2)CC1
",2.7385200000000003,0.745708290352,2.516703761253796
"Cc1cc(C)n(CC2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
",3.17274,0.904007836832,2.312210412540585
"CC(C)c1cc(C(=O)NCc2ncc3c(n2)CCC3)n(C)n1
",1.7522,0.940263278481,2.696485143787253
"Cc1nc(C)c(C(=O)N(CC[NH+](C)C)c2nc3c(C)ccc(Cl)c3s2)s1
",3.12276,0.694676640986,3.382337831825524
"COc1cccc(C[C@H](NC(C)=O)C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)c1
",1.2908,0.811119736691,3.809884861979332
"COC(=O)c1ccc(Cl)cc1N(CCCl)S(=O)(=O)c1ccc(C)cc1
",3.86912,0.526269749531,2.245539245226416
"Cc1c(C(=O)Nc2ccsc2)cnn1-c1ccncc1
",2.88952,0.797700818845,2.309767784781359
"O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc(O)c1
",1.7037,0.618409258211,4.056231712473409
"CC(C)COC(=O)N1CCCN(S(=O)(=O)CC2CCC2)CC1
",1.9166,0.775836763899,2.3484464341098352
"Clc1ccc(Cc2noc(Cc3nc(-c4cccs4)cs3)n2)cc1
",5.0896,0.469008733534,2.4100371376844945
"CCOC(=O)C(C)(C)n1cc(Nc2snc(Cl)c2C#N)cn1
",2.90648,0.8346943984020001,3.1869325879559867
"Nc1ccc(F)cc1NC(=O)CN1CCOCC1=O
",0.2052,0.785503597739,2.2243917591994085
"Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3C)cc2)no1
",4.01146,0.6026950272389999,2.9093452634015677
"CCOc1ccccc1NC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C
",3.15612,0.6675851498250001,2.411870417382477
"CO[C@H]1CCCN(C(=O)NCCc2cc(C)cc(C)c2)C1
",2.66634,0.922444897994,2.5731245270751266
"CCCc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@]23C(=O)N(C)c2ccccc23)s1
",3.4774,0.456184593263,3.6761224736525504
"CSc1nc(C)c(CCC(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)c(C)n1
",4.79134,0.473016434089,2.3786580802602213
"CSc1ccc(C(=O)Nc2cccc(NC(N)=O)c2)cn1
",2.5464,0.7545657247319999,2.0360517038741524
"CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(OC)c3)ccc21
",2.4728,0.842166224366,2.106957835090636
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CCN(C(=O)c2ccco2)CC1
",1.1591,0.790641976127,2.238316569872873
"CCN(CC)c1ccc([C@H]2Nc3ccc(N(C)C(C)=O)cc3[C@H]3C=CC[C@@H]32)cc1
",5.3420000000000005,0.67751924785,3.582254177806472
"Cc1nc(Cc2ccccc2)sc1[C@@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1
",1.69962,0.7946630040870001,4.242926933811677
"Cc1ccc2ncc(C(=O)NCc3ccc(N4CCOCC4)cc3)n2c1
",2.40932,0.785153546419,2.245335967196453
"COc1cccc(N2CC[C@@H](CNC(=O)N(C3CC3)[C@H](C)C(C)C)C2)c1
",3.74,0.7832832351540001,3.16177045753704
"Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccccc1C(F)(F)F
",5.01722,0.463765322712,2.2959104167555484
"C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1
",1.806,0.738124843117,3.249831397297437
"CC[C@@](C)([C@@H](O)c1ccccc1C(F)(F)F)[NH+](C)C
",2.052,0.868115981643,4.116435359007629
"CN1C[C@]2(CCCN(C(=O)c3ccccc3-n3cncn3)C2)OC1=O
",1.3241,0.8321567429260001,3.5734843010922837
"CC(C)(C)NC(=O)COc1ccc(Cl)cc1
",2.6335,0.880748085045,1.6371799601426067
"Cc1nc(C[NH+](C)C2CCN(C(=O)OC(C)(C)C)CC2)no1
",0.79222,0.908016621043,3.984159505029192
"CCCn1nc(C(=O)N[C@@H](C)C[C@H](C)CC)ccc1=O
",2.2078,0.834290712841,2.9846503532084068
"COc1ccc(O)c([C@H](C)NC(=O)N[C@H](c2nc(C)cs2)C2CC2)c1
",3.67722,0.7129141666050001,3.2258739768252718
"COc1ccccc1CN(C)C(=O)CN1CCN(c2ccccc2)CC1
",2.4758,0.798735813795,1.8515710279251985
"COCC(=O)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2C[NH+]1CCCC1
",-2.279,0.5485501010130001,6.718615124143566
"C[C@@H](Cn1cnc2ccc(N)cc2c1=O)C(N)=O
",0.1001,0.769321635677,2.790122578543926
"CCCCN/C([O-])=C(\C#N)C(=O)[C@@H]1COc2ccccc2C1
",1.29198,0.374382443196,3.4753817630937096
"CC(=O)N[C@@H]1CCCN(C(=O)Nc2nnc(C(C)C)s2)C1
",1.7939,0.8970520685240001,2.8307482828634636
"CCOC[C@H]1CCN(C(=O)Nc2ccc(-c3nccc(C)n3)cc2)C1
",3.3423199999999995,0.889604478752,2.6649100763267697
"O=C(CSc1nnc(C2=c3ccccc3=[NH+]C2)o1)N1CCN(c2ccccc2Cl)CC1
",0.0767,0.5650797332949999,3.1950068312439868
"O=C(C[NH+]1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1)N1CCc2ccccc21
",2.9393,0.66787954057,3.3626588995865734
"Nc1cccc(OCCNc2nc3c(Br)cccn3n2)c1
",2.5649,0.546230091446,2.4782176431307814
"CCCNC(=O)O[C@@H]1CC[NH2+]C1
",-0.5417,0.626213869421,4.358181283910907
"CCOC(=O)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
",-0.2463,0.732921405167,3.3275175677159785
"CN(CC1CC([O-])C1)C(=O)N[C@H]1CCOC1
",-0.4444,0.737480812327,3.6074470008131456
"O=C(NC[C@@H](O)C1CCCC1)NC1CCC([NH+]2CCCCC2)CC1
",1.2167,0.616243117394,4.104090819964322
"COC[C@H](C)[NH+]1CCN([C@H](C)C(=O)NC2CC2)CC1
",-1.1111,0.677182144622,4.350891390887837
"C[NH2+][C@H](CSC(C)(C)C)[C@H]1CCOC2(CCCCC2)C1
",3.2094,0.8494471213689999,4.898960383834724
"O[C@@H]1[C@H](Oc2ccc(Br)cc2Br)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O
",2.7443,0.678112612213,4.055639873350345
"O=C(NNc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]1c1ccccc1
",2.8416,0.651585521334,2.7652604791062902
"Cc1ccc(C(F)(F)C(F)(F)c2ccccc2C#N)cc1
",4.7505,0.7159732853659999,2.345839571849174
"CC[C@@H]1CCCC[C@H]1[C@H]([NH3+])c1c(F)cccc1F
",3.4642,0.8367556722439999,3.8276289524460174
"COc1ccccc1N1CC[C@H](N[C@@H](C)c2cnc(C)s2)C1=O
",2.91622,0.907297480721,3.2183654156034263
"O=C(c1ccccc1N1CCOCC1)N1CCc2c([nH]c3ccccc23)C1
",3.2030000000000003,0.7510943847020001,2.2251426926072515
"CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCCCCC2)c1O
",2.32832,0.855759848114,3.7071499504886263
"Cc1ncccc1C(=O)N1CCC[NH2+]CC1
",-0.20068,0.7357121290549999,3.34669128471288
"O=[N+]([O-])c1ccc(Cl)cc1Cn1cncn1
",1.888,0.608301184956,2.2533053984252547
"C[C@H](C(=O)[O-])[C@@H](C)[NH2+]Cc1cccc2ccccc12
",0.6777,0.8711762681890001,3.963474599551452
"CCc1cnc(C[NH+](C2CC2)[C@H](C)C2CC2)o1
",1.5828,0.818554938769,4.766898630110335
"COc1cc(NC(=O)N2CCC[C@@H]2c2nncn2C)ccc1Br
",2.9552,0.8805597694089999,2.8928714829464464
"Cc1ccccc1C[NH+]1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
",1.80242,0.907045632854,4.594528217560977
"Cc1ccccc1CSCCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
",3.13552,0.7499929753710001,2.70399084555754
"Cc1ccc(C)c(Oc2ccc(CNC(=O)N3CC[C@H](C(N)=O)C3)cn2)c1
",2.50754,0.8460978803620001,2.683180652190579
"CC1CCC(C[NH3+])([C@@H](O)c2cccc(Cl)c2)CC1
",2.8118,0.864483711445,3.5771769584497357
"CC1=C(C(=O)O[C@H](C)C(C)(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
",3.2005,0.478683351549,3.2912508923196477
"CSc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1
",2.08936,0.823504174983,2.641259291894933
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)NCC1(Cc2ccccc2)CC1
",3.0151,0.767543603551,2.876588476745249
"CN(Cc1ncnn1C)Cn1ccc(=O)c2cccc(Br)c21
",1.982,0.7161663813689999,2.8505593373356386
"COc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c2ccccc12
",2.4585,0.905983800197,2.441311230172923
"CC(C)(C)C[C@H](CO)NC(=O)C(=O)c1cnn(-c2ccccc2)c1
",1.9683,0.630129116402,2.9823281826016856
"N#CCCN(CCN1CCOCC1)C(=O)c1ccc2[nH]cnc2c1
",1.25098,0.873089853741,2.5434730237702383
"Cc1cccc(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1C
",4.53102,0.6919303893080001,2.1944649509475376
"Cn1cnc(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1
",1.3067,0.6839506702979999,2.5179756555312984
"CCC(CC)(NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)[O-]
",2.4236,0.874608589225,2.8715680450285936
"Cc1[nH]/c(=N/C(=O)C2=C3CCC[C@H]3S[C@@H]2n2cnnn2)sc1C
",1.90154,0.900734466987,4.712995076711548
"C[C@@](Nc1ccccc1F)(C(=O)[O-])c1cc(F)cc(F)c1
",2.1811,0.942998975672,3.1307831285984915
"Cc1ccc(OC[C@@H](O)CN2C(=O)C[C@@H](Cc3cnn(C)c3)C2=O)c(C)c1
",1.39444,0.7516861162720001,3.2857929299114
"Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(c4nc5cccnc5s4)C3)CC2)c1
",2.43594,0.495122263738,3.827342925563891
"CCCc1cc(NC(=O)C2=Cc3ccc(OC)cc3OC2)n(C)n1
",2.7957,0.911251942826,2.6310884600986157
"C[C@H]1CCCC[C@@H]1CN1C(=O)[C@H]2CCCN2C(=O)[C@H]1C
",2.0344,0.778967175566,3.679365196999552
"COc1cc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc(OC)c1OC
",0.8772,0.812026449928,2.9973428438931915
"COc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1[N+](=O)[O-]
",0.7109,0.589722733382,2.060836117599486
"CC(C)Oc1cccc(CNC(=O)CCc2nc3ccccc3s2)c1
",4.3325,0.658185793852,2.0273377746381818
"C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC[C@@H]1CCCO1
",3.5371,0.567474445799,3.235384461023177
"Cc1cccc(Sc2cc(C)c(F)cc2[C@@H](C)[NH3+])c1
",3.89664,0.8747112503579999,3.2864298250947632
"Cc1[nH]c(=O)ncc1Br
",0.8408200000000001,0.667053551805,2.851831853379404
"C/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(NC(C)=O)cc1
",3.3589,0.660047894269,2.59767041602672
"O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)NC12CC3CC(CC(C3)C1)C2
",4.4613,0.6848730865870001,3.6047957708984377
"COc1ccc(CNC(=O)N2CCOC[C@@H]2C)cc1F
",1.7646,0.925640747986,2.5603996355415646
"Cc1ccc(C(=O)N2CCCSC[C@@H]2C[NH+]2CCCCC2)cc1[N+](=O)[O-]
",1.91972,0.645849402551,3.9953560531065113
"CC[NH+](C)[C@@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1
",1.07328,0.868166579224,3.9130448556037565
"CCOc1cccc(CN2CCOC3(CCCC3)C2)c1OC(F)F
",3.8317,0.762235224348,3.0363833665481734
"Cc1cscc1C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.6570199999999999,0.790425656705,4.088607382689856
"CC1(C)O[C@@](C)(Oc2ccc([N+](=O)[O-])cc2)[C@@](C)(O)[C@@](C)(O)[C@]1(C)O
",1.7516,0.561646485835,4.0441234056419
"CC(C)[C@H](CI)N1C(=O)c2ccccc2C1=O
",2.7422,0.478349925974,2.7707997530943644
"CCN1CC[NH+](C[C@@H](C)CNc2ncnc3sc(C)cc23)CC1
",1.26812,0.844773159634,4.233250536200884
"O=C(COc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccccc1OC(F)F
",3.8671,0.569358323807,2.0279315037351715
"Cn1c(=O)c2cc(C(=O)N3CCCc4ccccc43)cnc2n(C)c1=O
",1.2252,0.669197640615,2.299703883562712
"CCc1ccc(N[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
",3.6049,0.576647745067,2.349173705089312
"Cc1c(C(=O)Nc2nc(COc3ccccc3)cs2)cccc1[N+](=O)[O-]
",4.19102,0.498753361021,2.0287827119168824
"COCCNC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
",2.0661,0.837384142347,2.5367208303564723
"C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)NCCNC(=O)C2CC2)C1
",2.4524,0.655819933734,2.8506890452804203
"CCc1ccc(-c2ccc(C(=O)NCCn3cnnc3CC)o2)cc1
",3.0929,0.709408383149,2.3822127746381803
"Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(F)c(F)c2)cc1F
",2.50102,0.785845857606,1.9337094301565771
"Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1
",3.49854,0.663897264015,1.7205549209028297
"COc1cccc(C(=O)N/N=C/c2ccc(Sc3cccc4cccnc34)o2)c1
",4.7515,0.35488032004500003,2.441577681702221
"Cc1sc(NC(=O)c2cc(F)c(F)cc2Cl)c(C(N)=O)c1C
",3.64774,0.812122843328,2.2117180521469693
"CCCC[C@@H]1C(=O)N(C)CCN1C(=O)[C@@H](C)n1cccn1
",1.3035,0.8310720731919999,3.3952009015028946
"CN[C@@]1(C#N)CCC[C@H](n2cc[nH+]c2)C1
",0.8990799999999999,0.791350871512,5.184624086877294
"COc1ccc(/C([O-])=C/C(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
",1.40202,0.382454215435,2.7157029484008426
"CCOc1ccc(N(CCC#N)C(=O)CN2CCN(C(C)=O)CC2)cc1
",1.49608,0.745261006526,2.215642555849328
"O=C(CNC(=O)N1CC(O)=Nc2ccccc21)Nc1nccs1
",1.8994,0.803034727412,2.767088024722087
"COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
",3.5597,0.617640221964,2.9362693145175673
"Cn1cc(C(=O)NNC(=O)NCc2nc3ccccc3s2)c2ccccc21
",2.9322,0.474098334702,2.2964620565125777
"Cc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3C)c2=O)s1
",3.2574,0.655116616162,2.929831412540583
"C[C@@H](CNC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccc(F)cc1F
",1.4331,0.760844710009,4.196519541186176
"CNS(=O)(=O)c1cccnc1Nc1cccc(SC)c1
",2.4552,0.829834983859,2.2362097514353927
"CCSc1ccccc1NC(=O)N[C@@H](C)C[C@H](O)c1ccco1
",4.0253,0.6445124162020001,3.1429976049525385
"C[NH+]1CCC[C@@H](CCNC(=O)c2cc3ccccc3cn2)C1
",1.2794,0.90336534713,3.898948700260135
"Cc1ccc([C@@H](CNC(=O)NCCc2ncnn2C)N2CCOCC2)o1
",0.63172,0.76363232587,3.0945670219214825
"CS(=O)(=O)[C@H]1CCC[C@H](Oc2ccccc2C(N)=S)C1
",2.0554,0.8656035673479999,3.20674298724104
"Fc1ccccc1SCC[NH2+]Cc1ccccn1
",2.0764,0.641244070174,3.1053222474723214
"CNc1ccc(C(=O)N2C[C@@H](C)[C@H](C)C2)cc1C
",2.76472,0.8650502970999999,2.899497916828245
"COc1cccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2ccc(N(C)C)cc2)c1OC
",1.9358,0.61266867973,3.7129336886278246
"Nc1ccc(/C=C/c2ccc(O)cc2)cc1
",3.1448,0.583711257649,1.8016651977563587
"COc1cccc(C(=O)Nc2cc(N3CCOC3=O)ccc2C)c1F
",3.35162,0.906263232038,2.1963767306821382
"O=C(/C=C/c1cc(Cl)cc(Cl)c1O)c1cccc(O)c1
",4.3007,0.629177708344,2.243016214971858
"COCc1csc(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)n1
",2.3056,0.822308206443,2.7563193421883683
"CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc12
",4.28032,0.33096415806,2.3444434999048656
"Cc1ccc2nc(CCl)n(C(C)(C)C)c2c1
",3.83852,0.666736818096,2.4558160960996744
"O=C([O-])c1cccc2cccc(C(=O)NC3COC3)c12
",0.3319,0.891370021914,2.5696078283584707
"CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)o2)nc1C
",3.86104,0.2845963563,3.4833165057652016
"COc1cccc(N2CCC[C@H](NC(=O)C#Cc3ccccc3)C2)c1
",2.8319,0.8717745466940001,2.6874950868641783
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2cc(=O)c3ccccc3o2)C1
",1.1798,0.907275616437,3.878544360298692
"CC1(C)NC(=O)N(CC(=O)NCCc2nc3ccccc3[nH]2)C1=O
",0.552,0.709906719013,2.3074536995124055
"CCOC(=O)c1c(C)sc(Sc2ccccc2[N+](=O)[O-])c1[O-]
",3.36622,0.462345328901,2.9472118187252185
"Cc1ccc([C@H]2C[C@H]2C(=O)NCC(C)(C)[NH+](C)C)s1
",1.1993200000000002,0.845524219841,4.297829504358076
"Cc1cc(C)c(C(=O)[O-])c(Sc2cccc(F)c2)n1
",2.35224,0.8640294564159999,2.7045702452996654
"CC[C@@H](O)CCNc1cc(C(C)C)nc(C(C)C)n1
",3.2963,0.780216844853,3.088352919421252
"Cn1nccc1CNC(=O)C(=O)Nc1ccc(OC2CCCC2)c(F)c1
",2.1355,0.8031613364899999,2.385934894869066
"CC(C)(C)OC(=O)N1CC(=CC(=O)N2CCN(c3ccccc3)CC2)C1
",2.5123,0.7624171796960001,2.3715660279251995
"CCOC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1
",0.7161,0.767152014935,1.876519992754055
"CC(C)C[C@@H](C(=O)NCc1ccccn1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",2.0637,0.628492123743,3.4440160317238746
"Cc1cccc2nc([C@@H]([NH3+])CCO)oc12
",0.80162,0.794149298167,3.7277504754375617
"O=C(Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)c1cnccn1
",3.9256,0.567066327423,2.1213431223726382
"CCOC(=O)c1csc(NC(=O)[C@@H](C)Oc2ccccc2Cl)n1
",3.3792,0.788905294849,2.463668805431654
"C[C@H]1CN(S(=O)(=O)N2CC=C(c3ccccc3)CC2)C[C@@H](C)O1
",2.1297,0.852704202749,3.166989794301651
"Cc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1[N+](=O)[O-]
",4.54282,0.37741663216,2.21721388962629
"COc1cc(C)c(C(=O)Cl)cc1OC
",2.39122,0.7255152447319999,1.8725088601204136
"CN(CC(N)=O)C(=O)c1ccccc1O
",-0.0505,0.751729317048,1.9044858111116088
"CS(=O)(=O)N(C[C@H]1C=c2ccccc2=[NH+]C1=O)c1ccccc1
",-1.2101,0.807125672152,3.8657278143073928
"Cc1noc(C)c1CC(=O)NCc1ccc(CN2CCOCC2)cc1
",1.98254,0.873244829523,2.0791089284843345
"c1ccc(-n2c(C[NH+]3CCCCC3)nnc2SC[C@@H]2COc3ccccc3O2)cc1
",2.7682,0.614669163368,3.764106334426781
"Cn1nccc1CNC(=S)Nc1cnn(Cc2ccccc2Cl)c1
",2.8049,0.680686089969,2.421227452819449
"N#C[C@@H]1CN(C(=O)[C@H]2CCC[C@H]2[NH3+])CCO1
",-0.8520200000000001,0.659336630412,4.594031540263972
"Cc1cc(C)n([C@@H](C)CC(=O)N2CCC[C@H](c3nc4ccccc4cc3N)C2)n1
",3.98764,0.70396034906,3.370508047193104
"Nc1ccc(F)c(NC(=O)c2nnn[n-]2)c1
",-0.1976,0.702082422088,3.51612078304064
"CC(C)N[C@@]1(C(N)=O)CCC[C@H](N2CCS(=O)(=O)CC2)C1
",-0.1185,0.7775791849220001,3.785927301056156
"CCc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-c4ccn[nH]4)o3)C2)cc1
",2.9492,0.57941440047,2.98563840805676
"CCOC(=O)C1=C2CN(CC)CCC2=NC(=S)[C@H]1C#N
",1.49348,0.587717592646,3.667915090087019
"C=CCn1c(C)cc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C
",2.89538,0.35201504826,2.564859823415194
"C[C@H]1CN(Cc2ncccc2C(F)(F)F)[C@@H]1c1ccccc1
",4.2934,0.805977413088,3.205847575880484
"CC[C@H]([NH2+]CC1(CC(C)C)CCCC1)c1ccccc1
",4.3076,0.7313364379359999,3.7095532792662613
"COc1cccc(S(=O)(=O)CCC(=O)N[C@@H](C)c2ccccc2)c1
",2.7364,0.831513990985,2.2987039575729824
"CCCC(=O)N1CCCC[C@@H]1C(=O)N1CC(C)(C)C1(C)C
",2.8146,0.7975562957889999,3.2691736144284507
"CC(=O)N1CCc2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)ccc21
",3.0523,0.787065944663,2.7395105562514668
"CCCc1nnc([S-])n1CC(=O)N[C@H](C)c1ccc(C)cc1
",2.32222,0.8319127447229999,3.1195666550922443
"CC(C)CN1C(=O)NC(=N)[C@@]12CCOC(C)(C)C2
",1.97267,0.794151265618,4.346390798599863
"Cc1ccc(NC(=O)NC[C@H](O)C2CCOCC2)cc1C
",2.21244,0.7987797693790001,2.621827786527538
"Cc1ccc2nc(-c3ccc(Br)c(C)c3)c(N)n2c1
",3.96284,0.71280249934,2.294210336848176
"CCOCCOc1cccc2c1N[C@H](c1ccc(C)cc1)[C@@H]1CC=C[C@@H]21
",5.23682,0.55061793029,3.3372010159177634
"Cc1nc(NC(=O)c2oc3c(C)ccc(C)c3c2C)sc1SCC(N)=O
",3.95268,0.621868144308,2.7100778101570504
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1
",4.994,0.6751271180940001,2.9279408429950564
"O=C(OCc1ccccc1)N1CCC(O)(c2cccc(F)c2)CC1
",3.4459,0.918453248324,2.061616750478313
"O=C([O-])c1cccc(-c2c(F)cc(F)cc2F)c1
",2.1344,0.8228871233789999,2.455015425991915
"COc1ccc2[nH]cc(CC(=O)NC[C@H](O)c3ccc(F)cc3)c2c1
",2.7079,0.641781269064,2.5116032778435637
"O=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
",3.5011,0.839800103399,2.2645600763267697
"CC(C)[C@H]([NH3+])C(=O)N(C)CC1CCN(C(=O)OCc2ccccc2)CC1
",1.7601,0.8437666566329999,3.0929614065368662
"CNC(=O)c1ccc(OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
",2.3659,0.8763094150190001,2.8599915878894753
"CNC(=O)[C@@H]1CCC[NH+]1Cc1ccc(C)c(F)c1
",0.42742,0.819279051154,4.391338086372986
"O=C(NCC(=O)N1CCCCC1)Nc1ccc(F)cc1
",1.9597,0.8930862533689999,1.7375133662416395
"CC(C)c1nc(CC(=O)NC[C@@H](C)[NH+]2CCc3sccc3C2)cs1
",2.0164,0.8278043680930001,4.374487120479687
"CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)NC(C)(C)C)cc3[C@H]3C=CC[C@H]32)cc1
",5.1074,0.688881422958,3.441018071906953
"c1cc(CNc2cccc3[nH+]cccc23)cc(C2CC2)c1
",4.1434,0.731287487753,3.0416721564123184
"Cc1cc(C)c(CNC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)[nH]1
",4.18604,0.452272194631,2.457898983204995
"COCCS[C@@H]1CCC(C)(C)[C@H]1[NH3+]
",1.1651,0.7066349861929999,4.582892476323964
"COc1ccccc1[C@H]1CCN(C(=O)Cc2c(F)cccc2F)C1
",3.532,0.837637370343,2.486109856809829
"CC[NH+](Cc1ccccn1)[C@H]1CS(=O)(=O)C[C@@H]1N
",-1.3893,0.7467690557100001,4.768624644753708
"COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Br
",4.9016,0.473367677783,2.0887938147248555
"COc1ccc(CNC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)cc1C
",3.39026,0.8770238355700001,2.897901999403693
"COc1ccc(Cl)cc1NC(=O)CN(C)c1ccc(F)cc1[N+](=O)[O-]
",3.4708,0.6102937263,2.1263564397965524
"COc1ccc(OC)c([C@@H](C)NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
",3.3005,0.592995046086,2.8660647054675046
"Cc1nc2c(-c3ccccc3)c(C)nn2c([O-])c1Cl
",2.74014,0.680823886699,2.6954692628278547
"Cc1cnc2c(c1)nc(CCl)n2-c1cccc(Br)c1
",4.23022,0.629405568795,2.3806848409604147
"CC(C)(C#N)NC(=O)c1ccc2ccc(Cl)cc2n1
",2.92018,0.906849516773,2.3450841506251088
"COc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCCCC2
",3.3057,0.7906411209180001,2.0970254506945185
"CC(C)[NH+]1CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CC1
",0.129,0.8739871297830001,3.3326975098723706
"CCOC(=O)N1CCC([NH2+]C[C@@H](C(C)C)N2CCc3ccccc3C2)CC1
",2.2536,0.832752242376,3.6150168449451936
"O=C(c1ccccc1Cl)N1CCCN(Cc2cc(O)ccc2[N+](=O)[O-])CC1
",3.3019,0.62882727597,2.122550253335998
"Cn1cccc1C(=O)NNC(=O)[C@H]1COCCO1
",-0.7985,0.707411809594,3.0257329765492815
"CCC[C@H](CC[NH3+])CCc1nc2c(C)cccc2s1
",3.58562,0.8048664644399999,3.483449450341311
"CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(C1CC1)C2=O
",2.874,0.632971626496,2.0240815091597035
"CC[C@@H]1C(=O)NC(=O)C[C@@H]1[C@@H]1CCC[C@H](C)C1
",2.5016,0.7491189845300001,3.7858983718049948
"c1ccc(SC2COC2)cc1
",2.1775,0.667745868037,2.2546998555279973
"CC(C)CNC(=O)C1([NH2+]Cc2noc(-c3ccoc3)n2)CCCC1
",1.4780000000000002,0.807462781427,3.6900368173679445
"COCc1nc(C[S@@](=O)Cc2c(C)cc(C)cc2C)cs1
",3.66366,0.792306188541,3.1772291847202285
"Cc1ccc(C(=O)N2CCCc3ccccc32)c(F)c1
",3.72712,0.750205762317,1.8582566860796967
"CC[C@@H]([NH2+]Cc1ccc(C)cc1)c1ccc(OC(C)C)cc1
",3.99692,0.7923506815729999,3.278172333813312
"O=C(c1ccnc(OC2CCC2)c1)N1CCC[C@H]2CCC[C@@H]21
",3.4176,0.8412643096369999,3.0445934117985978
"COC(=O)NCc1ccc(NC(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C)cc1
",3.7275,0.8518177046590001,3.1941275838658463
"Cc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)c2)no1
",2.51972,0.747099593923,2.532473313893433
"CCOC(=O)[C@]1(C)CCN(C(=O)CCCn2ccnn2)C1
",0.86,0.7385678281460001,3.151166248066
"C[C@H](CCOc1ccccc1)C(=O)N1CC[S@@](=O)C(C)(C)C1
",2.4611,0.835609313951,3.5275598485892665
"COc1ccc(-c2noc([C@H](C)NC(=O)c3ccccc3C)n2)cc1OC
",3.55322,0.699763350112,2.4765122311379457
"CC(C)Cn1cnc2c1c(=O)n(CC(=O)NC1CCCCCC1)c(=O)n2Cc1ccccc1
",2.903,0.554765734872,2.437425824448855
"C#Cc1cc(F)c(NC(=O)N2CCC[C@](C)(CC)C2)c(F)c1
",3.9901,0.79442784406,3.270090274259962
"Cc1ccc(CNCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1
",2.87412,0.908302315143,2.7424817634648164
"COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)CCC3)cc1OC
",2.4899,0.767557128889,2.005735752047814
"O=C(CCc1ccsc1)N1CCN(Cc2ccncc2)CC1
",2.4201,0.850087841299,2.0839018187252183
"COc1cc([C@@H]2NC(=O)c3oc4ccc(Cl)cc4c(=O)c32)cc(OC)c1OC
",3.305,0.708740781433,2.9130230416175262
"CCOC[C@H]1CC[NH+]([C@@H](C)c2nc(C(C)(C)C)no2)C1
",1.3694,0.895554847764,4.865412286880504
"Fc1ccc(Br)c([S-])c1
",2.494,0.586733711092,3.3640414687640177
"COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",4.1365,0.549228109059,2.0035583356175066
"Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)Cc1ccc([C@@H]2C[C@H]2C)o1
",5.185219999999998,0.612421689308,3.137431995998578
"CC1=NC(C)=C(C(=O)N2CCCC2)[C@H]1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2C)CC1
",2.85392,0.6811079925650001,3.1828206608873835
"CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
",3.6746,0.529797269415,2.9023659122163945
"S=C1N=N[C@H](COc2ccccc2)N1/N=C/C=C/c1ccco1
",3.7364,0.581923546208,3.755910490952015
"CCc1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1
",3.082,0.7937848534020001,1.8572195110329108
"NC(=O)c1n[nH]c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc12
",2.8167,0.796527499843,3.663896242180361
"c1coc(-c2nc(CSc3nc4ccccc4[nH]3)n[nH]2)c1
",3.2333,0.5560656277380001,2.625828235816785
"CCC(=O)Nc1ccc2[nH+]c(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1
",0.1103,0.702439562192,3.3844687584567987
"CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1
",1.7142,0.781591965664,2.7586934782889347
"O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCc1ccc(Cl)cc1
",4.8298,0.538594962237,2.3174664125405844
"C=C(CC)C[C@@H]([NH2+]CC)c1ccc(Cl)cn1
",2.7157,0.7568487574070001,4.192852944869089
"CCN[C@]1(C#N)CC[C@@H](n2ccnc2-c2cccs2)C1
",3.20848,0.924459807761,3.7451229438361686
"CC[C@@H](NC(=O)NCc1c(F)cccc1OC(F)F)c1ccccc1O
",4.0832,0.663959385148,2.8326767911522506
"CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(c3ccccc3Cl)CC2)C1
",2.5284,0.8319211362960001,2.7114420197703666
"CCN(CC(C)(C)C[NH3+])c1ccc([N+](=O)[O-])cc1C(N)=O
",0.7881,0.580145899619,3.119713830222379
"O=CN1CCN(Cc2c(F)cccc2Cl)CC1
",1.7531,0.775426017668,2.208225235686712
"CCN(Cc1cccc(C)c1)C(=O)NCc1ncnn1C
",1.85522,0.918587864115,2.281560439206615
"C[C@@H](C(N)=O)[NH+](C)Cc1cc(Br)ccc1F
",0.4767,0.849226489542,4.191353729135996
"N#Cc1ccc(OCC(=O)NNC(=O)/C=C/c2cccc(Cl)c2)cc1
",2.45128,0.63601577471,2.1178317345515083
"CC[C@@H](C)CS(=O)(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",0.0175,0.729750373846,4.84071580060235
"CCC(O)(CC)C[NH2+][C@H]1CCNC1
",-0.5372,0.563238128013,4.7441658978512615
"CCS[C@H]1CC[C@H](NC(=O)Nc2ccnn2Cc2ccccn2)C1
",3.1221,0.832611101958,3.371209706129332
"C[NH2+][C@H](c1ccccc1Br)[C@@H]1CCOC2(CCCC2)C1
",3.4228,0.878765247093,4.53502548425155
"CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
",4.9121,0.627541520204,2.1664620470494604
"CCOC(=O)c1ccc(N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@H]4[C@@H](c4ccccc4)N3C2=O)cc1
",1.0788,0.467216932897,4.082942900743811
"COc1ccccc1C[C@H](C[C@@H]1CCCCO1)C(=O)[O-]
",1.5630000000000002,0.7987766330859999,3.2482893545579348
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1ccc(Cl)c(N2CCCCC2)c1
",4.04164,0.809911366881,2.7277441096804576
"Cc1cc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2cc1C
",4.1424400000000015,0.568363664288,2.839549631130076
"C[C@@H](OC(=O)c1cc2cc(F)ccc2oc1=O)c1ccccc1N(C)C
",3.9161,0.506955324621,2.8306710219214803
"Cc1cscc1C(=O)c1ccc2c(c1)CCCC(=O)N2
",3.56232,0.8368005614899999,2.5502947427598577
"CC(C)CC[NH+](Cc1noc(-c2ccccc2)n1)C1CC1
",2.33,0.850374223812,3.7896159221207584
"C[C@H]1CCc2c(sc3ncn(CC(=O)N4CCOCC4)c(=O)c23)C1
",1.4416,0.832981793978,2.8571920622003475
"O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCc2cc([N+](=O)[O-])ccc21
",3.1245,0.575752919961,2.2516583356175084
"O=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
",3.2716,0.6048829351439999,2.4101578523668383
"Cc1cc(C)c(OCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)c(C)c1
",4.28336,0.6471955240789999,2.664553810848293
"Cc1noc(C)c1CCC(=O)Oc1ccc(C#N)cc1Cl
",3.35472,0.627229873427,2.3199245222889324
"[NH3+][C@H]1CCN(c2nc(-c3ccccn3)nc3c2CC[NH2+]C3)C1
",-1.0213,0.780708838,4.436066191419725
"O=C(NC1CCCCCC1)[C@@H]1CCCN(C2=NC=NC3=NC=N[C@@H]32)C1
",1.7868,0.78182461164,3.90585322296104
"C[C@@H]1c2ccsc2CC[NH+]1C[C@@H](CS)C(C)(C)C
",2.8422,0.7813240753630001,5.103989228741151
"CC[C@@H](C)n1ccc(C[S@@](=O)c2cccc(F)c2)n1
",3.301,0.827322915196,3.426478953687882
"Cc1ccc([C@H](C)[C@@H](O)C(=O)Nc2cccc(C)c2C)cc1
",3.71496,0.877985702816,2.6773404791062902
"Nc1ccc(SCC(=O)Nc2ccc(F)cc2Cl)cn1
",3.1871,0.8385102563079999,2.1005174437430867
"CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1
",3.5385,0.599019205938,2.7084847625967825
"Oc1cccc(CNc2nccs2)c1O
",2.1664,0.6985151923,2.292674084814651
"CC(=O)C[C@H]1CCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
",2.8319,0.627956556378,2.6942066103798687
"CCO[C@@H]1C[C@@H](N(C)C(=O)Nc2nc(C(C)C)nn2C)C12CCCC2
",3.14,0.874269702194,4.467365676507173
"C[NH2+]CC/C=C/c1cccc(F)c1F
",1.5613,0.713475039734,3.4949220058104813
"C[C@@H]1[NH+]=c2ccccc2=C1SCCNC(=O)[C@@H]1Cc2ccccc2OC1=O
",-0.4756,0.330270584253,4.164142373698382
"CCCN(CC(C)(C)C[NH3+])C(=O)NC1CCCCC1
",2.0088,0.765661910923,2.9727462808026246
"N#Cc1ccc(N2CCC(COc3ccccn3)CC2)c(F)c1
",3.38778,0.8512228992309999,2.2411907488636142
"CC[NH+]1CCC[C@H]1CN(C)CC(=O)c1ccc(C)s1
",1.23822,0.803073935642,4.580200579232149
"Cc1nnc2n1CCC[C@H]2NC(=O)N(C)[C@@H](C)c1cccc(Cl)c1
",3.4774199999999995,0.903870463652,3.3213646446236726
"C[C@H]1CC(C(=O)Nc2ccccc2C#N)C[C@@H](C)O1
",2.70038,0.882780626722,3.1560963045214354
"O=C(C1CC1)N1CC[C@@]2(CCCN(CC3CCCCC3)C2=O)C1
",2.8178,0.797341873686,3.341375285441922
"O=C(Cc1ccccc1F)N(Cc1ccccc1)C[C@H](O)c1cccs1
",4.1921,0.651592783347,2.5965337911522486
"CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1ccccc1[N+](=O)[O-]
",4.9261,0.542457550069,2.894823003651352
"COc1ccc(Cn2ncc3cc(C(=O)N4CCCc5c(C)cc(C)cc54)cnc32)c(OC)c1
",4.70664,0.415896208436,2.6374819647465695
"O=C1COc2cc(NC(=O)N(Cc3ccco3)C3CC3)c(Cl)cc2N1
",3.4604,0.854300652672,2.5497966316262635
"COc1ccc(C[C@@H]([NH3+])c2ccc(F)c(F)c2)cn1
",1.8941,0.923113466636,3.2102167459387965
"CN1CC[C@H](Nc2cc(C(F)(F)F)ccc2-n2cccn2)C1=O
",2.5337,0.942242346424,3.0234709688931938
"Cc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ccc(F)c(C#N)c1
",2.78992,0.9413672312,2.840021734494643
"CCCCN1CCc2cc(/C=C3/C(=O)N([C@H](C)CC)C(=S)N=C3[O-])ccc21
",2.917,0.554111745183,3.6158271866035334
"COc1ccc(CCNC(=O)[C@H]2C[C@@H]2C)cc1
",2.0099,0.848761661478,2.3653657332199916
"CCCC(=O)N[C@H]1CCC[NH+](CC[S@@](=O)c2ccccc2)C1
",0.7578,0.7912792469069999,4.456384444080419
"C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1
",1.78148,0.7048728985889999,3.653379327939291
"CCOC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1
",1.7724,0.861212847354,3.7898531226251735
"CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
",4.25486,0.441466578102,3.288466652939455
"CCC1(CC)[C@@H](NC(=O)c2cc3c([nH]c2=O)CCCC3)[C@@H](C)[C@@H]1OC
",2.8232,0.855288357253,4.0314105552728865
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(F)cc1Br)c1ccco1
",1.1217,0.668743228947,3.610452658126161
"C=CCN1C(=O)N=C(N)[C@@H]1c1ccc(OC(C)C)cc1
",2.4937,0.8370974190420001,3.176426978198908
"CCc1nc(C)cn1C(=O)Nc1cccc(Cl)c1
",3.4875199999999995,0.8815831975470001,2.341720656761145
"CC(C)(C)C(=O)NCC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.4744,0.896820160535,2.9396625237282206
"COc1cccc(C(=O)N(Cc2ccccc2)Cc2ccco2)c1O
",3.8364,0.719029750232,1.9814031592535648
"Cc1ccc(Cl)c(O[C@H](C)C(=O)NCCCc2ccccc2)c1
",4.16472,0.7433593820540001,2.213787932650588
"CCC[NH2+][C@H]1[C@@H](OC(C)(C)C)CCC1(C)C
",2.3321,0.785967290396,4.702336146718414
"CS(=O)(=O)CC1(C[NH2+][C@H]2CCc3cc(Cl)ccc32)CC1
",1.7155,0.906400954046,4.088306978198909
"c1n[nH]cc1C1CCCCC1
",2.4574,0.653793644577,2.4825709656678594
"C[C@@H]1CCC[NH+](CC[C@@H]2CCC[C@@]2(C#N)NC2CC2)C1
",1.50578,0.8065356027959999,5.4632362062534545
"CC(C)([NH3+])C(=O)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
",1.3882,0.8950529297159999,3.167514302687561
"CCc1cc(C#N)c(NC(=O)CCC(=O)N(CC)CC)s1
",2.76928,0.836682009094,2.4935513127398607
"Nc1c(Cl)cc(NC(=O)CCCNC(=O)c2ccsc2)cc1Cl
",3.7858,0.51693774707,2.215465253743064
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cncc(Nc3ncccn3)n2)cc1C
",3.1528400000000003,0.6798055259100001,3.0849590953136143
"Cc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
",0.7155199999999999,0.449924208253,2.8395370648459224
"C[C@H](Cl)C(=O)N(C)C1(C#N)CCCCC1
",2.29858,0.682262138555,3.3155404204925065
"CSc1ccc(N2C[C@H](c3nnc(NC(=O)COc4ccccc4C)o3)CC2=O)cc1
",3.63792,0.547868524878,2.9076129975122487
"O=C(CSC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1)Nc1ccccc1Cl
",4.2924,0.7801770076369999,3.5426839449984038
"Cc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1
",4.8569,0.759589607875,3.2275892624926152
"CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(c1ccccc1)c1ccccc1
",3.0791,0.6281132180160001,2.3704367476703165
"COc1cc(OC)c(C(=O)N(C)c2ccc(C)cc2C)cc1OC
",3.60584,0.819440138413,2.0223118572444565
"OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
",-0.5865,0.624405867978,3.425594071117459
"Cc1nc(CN(C)C(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)no1
",1.61042,0.7950165032790001,3.5662369402512644
"CCOc1ccc(/C=N/NC(=O)Cc2ccccc2)cc1
",2.7781,0.650161750289,1.6979187780614249
"O=C(c1n[nH]c2c1CCC2)N1CCO[C@@H](Cc2ccc(F)cc2)C1
",2.1212,0.941888934923,2.9012319188654203
"[NH3+]C[C@H](C1CCCC1)N1CC[NH+]2CCC[C@@H]2C1
",-0.85,0.6924231937399999,5.6749145698331205
"C/C=C/COc1ccccc1S(N)(=O)=O
",1.2889,0.796850149806,2.2315680156144246
"CS(=O)(=O)NCCC[NH3+]
",-1.8324,0.494926475558,3.6308159670917775
"O=C(Cc1cn2c(nc1=O)SCC2)Nc1cccc(C(=O)N2CCCCC2)c1
",2.1563,0.8008624649789999,2.5499545532096715
"CC[C@@H](C)NC(=O)C[NH+]1CCN(C(=O)NCCc2ccccc2)CC1
",0.0539,0.670822802867,3.606699485860898
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(=O)n(Cc2ccc(F)cc2)n1
",3.8409,0.6454480276919999,2.1787003061366104
"O=CC1CC[NH+]([C@@H]2CCO[C@@]3(CCSC3)C2)CC1
",0.5349,0.757543122215,5.9082988699193395
"COc1cccc(C(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c1
",4.0047,0.705087844537,1.9284450681148204
"O=C(CNC(=O)c1ccco1)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.1798,0.6935215419480001,3.7647803898384433
"COc1cccc(OC)c1C(=O)Nc1nc2ccc3nc(SC)sc3c2s1
",4.8974,0.445769793372,2.5325657220777806
"CCNC(=O)[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)c2ccccc2C)CC1
",1.18822,0.7085004462100001,3.7806149972762775
"CCCCOCC(=O)Nc1cc(F)ccc1N
",2.1631,0.5932527842,1.9110705098274607
"CC1(C)CC(=O)c2cc(C(=O)NO[C@@H]3CCCCO3)c(=O)[nH]c2C1
",1.7180000000000002,0.8267591769939999,3.3093843249667834
"CC[C@H](C)[NH2+][C@H](CS)C(=O)[O-]
",-1.6034,0.5267209814079999,5.723368227447533
"O=C(Nc1nc2c(s1)CCCC2)C1(c2cc(-c3cccs3)on2)CC1
",4.4087,0.7060534752159999,2.911725208779382
"C[C@H]1C[C@@H](C)C[NH+](Cc2csc(NC(=O)c3cc(F)cc(F)c3)n2)C1
",2.7344,0.869660993225,4.312219356037337
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C#N)cc1
",2.43028,0.878471844349,2.1333379498500094
"C/C(=C\C(=O)C(F)(F)F)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.6399,0.725560441393,2.65735321644091
"CC(C)(C)[C@](O)(c1ccc(C(=O)N2CC[C@H](c3cccnc3)C2)cc1)c1ccc(C(F)(F)F)cc1
",6.0121,0.491032944417,3.3008692655970435
"C=CCN/C(=[NH+]/CCC(=O)N1CCCCC1)N1CCOCC1
",-1.0666,0.405873876934,3.273698357186756
"CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21
",4.3369,0.796922715613,2.4649690387610974
"CN(C)c1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
",3.4877,0.7848670936759999,1.8788003152665684
"Cc1cc(C)c2c(=O)cc(C(=O)Nc3nnc(CC(C)C)s3)oc2c1
",3.71214,0.747562677221,2.498042540524469
"CCc1cnc(NC(=O)N[C@@H](C)CCCO)s1
",1.988,0.7331110147959999,2.8424455938401127
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)C1
",1.7293,0.470221950652,3.528456040222717
"Cc1sc2nc3n(c(=O)c2c1C)C(=O)[C@H](NC(=O)c1ccccc1)C=C3C#N
",2.4342200000000003,0.7234090888339999,3.3468159410258096
"C=CC[n+]1c(N)c(C(=O)Nc2nccs2)cc2c(=O)n3ccccc3nc21
",1.6122,0.321073695576,3.044231456343516
"Cc1nc(C(=O)NCC[NH+](C)C2CC2)n[nH]1
",-1.47998,0.60440301708,4.503925672141817
"CC[NH2+][C@@H]1CCC[C@@H](N(C)C2CC[NH+](CC)CC2)C1
",-0.1201,0.736763814583,5.660160424418409
"CC(C)Oc1ccccc1NC(=O)NCc1cccc(Cn2ccnc2)c1
",4.0403,0.640669189868,2.125849038761098
"Cc1ccc(-c2nc3nc(C)cc(N4CCCC4)n3n2)cc1
",3.00834,0.7207581746089999,2.25258778026368
"[NH3+]CC1CCC(C(=O)N(CC2CC2)C2CC2)CC1
",1.4357,0.7974348270270001,3.0031320413765306
"O=C(NC[C@H]1CCCO1)[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1=O
",2.6415,0.840353556035,3.0439081374969175
"COCc1cc(C(=O)NCCc2c[nH]c3cc(F)ccc23)no1
",2.4139,0.731552849243,2.340139772973835
"CCOc1cc(C(=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1
",3.3346,0.794565603075,2.239041389973641
"O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)c2cnn3c2SCC3)CC1
",2.6305,0.7879578405490001,2.5543962586944304
"CC(C)[C@@H](C(=O)N1CC[C@H]([N+]2=CCCC2)C1)c1ccccc1
",2.9042,0.7776155852500001,3.91071981976563
"Cc1cc(Cl)ccc1NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",3.02322,0.8813831687129999,3.0019377340542035
"Cc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1
",2.86822,0.794473437711,1.7575798121093449
"O=C1CC(c2cnn(-c3ccccc3)c2)C1
",2.3188,0.76637137698,2.1889240606326137
"CC(C)(O)CSCCNC(=O)N1CC[C@@H]([N+]2=CCCC2)C1
",1.1515,0.578383152031,4.1302254397218015
"COc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCN(Cc5ccccc5)CC4)s3)c2C)cc1
",3.97424,0.394595423488,2.386663491578359
"CNC(=O)Cc1ccccc1NC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.1002,0.6984485242990001,3.752133411816464
"CC[NH+]1CCN(CCCNC(=O)c2ccc(=O)n(C)n2)CC1
",-1.8794,0.641087862624,3.466771248005616
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnnn2-c2ccc(C(C)C)cc2)cc1
",3.8634,0.540671969632,2.5626727080531535
"CCc1cnc(N)nc1NCC[C@@H](C)[NH+](C)CC
",0.3463,0.669469292158,4.381313301443631
"CCc1onc(C)c1NC(=O)N1CCOC[C@H]1C[C@H](O)c1cccs1
",2.96332,0.8423022118089999,3.7337112183345287
"CCCCn1c(N)c(N(CC)C(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)c(=O)[nH]c1=O
",3.19662,0.330976485264,3.023443552350688
"CCCC1(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)CC[NH2+]CC1
",-1.5025,0.7085270175920001,4.584386326292858
"CCCNC(=O)[C@H](C)Sc1ccc(Br)cc1N
",3.0381,0.640925733341,2.6016599537632596
"CN(C[C@H]1CCC[NH+]1C)[C@@H]1CCCC(=O)C1
",0.107,0.756777738145,5.01756384795628
"Cc1cccnc1NS(=O)(=O)c1ccc(C#N)cc1
",2.0625,0.93159623785,1.9896001771965055
"Cc1cc(C)c2c(c1)[C@@H]([NH2+]CCN1C(=O)CCC1=O)CCO2
",0.83944,0.8517468675480001,3.921384244483287
"CC[C@@H](C)NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1
",3.41344,0.7911610216089999,2.4765795809680693
"CC(=O)c1ccc(NC(=O)N[C@@H]2CCC[C@@H]2C)cc1C
",3.5077199999999995,0.80982412957,2.7076117984298502
"C[C@@H](c1ccccc1)N(C)C(=O)C[NH+](C)Cc1cccc(C(F)(F)F)c1
",2.9397,0.8289503817730001,3.6629644445359557
"COc1ccc(Cl)c(NC(=O)c2csc(C#CCN)c2)c1
",2.9726,0.846190225076,2.4478550937046593
"COC(=O)C(=O)/C=C(\[O-])c1ccc(C)o1
",0.03132,0.312029147423,3.1688958111116086
"C=CCNC(=O)NCC(=O)N(CC)Cc1ccccc1
",1.5203,0.7481957603489999,2.0600767844024257
"CCNC(=O)c1ccc([C@@H]2CCCN2C(=O)c2cccn2C)s1
",2.8136,0.930346291421,2.9248113646032508
"CC(C)(C)OC(=O)N1CCCN(C(=O)CCc2ccccc2)CC1
",3.0886,0.8439739431129999,1.8470794170784224
"N[C@@H](C[NH3+])c1ccc(-c2nnn[n-]2)cc1
",-1.2625,0.6844643132510001,4.827415080599841
"CC(=O)c1cccc(NC(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)c1
",3.5981400000000003,0.824785319341,2.8404708921309614
"CN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H](O)c2ccccc2)c2ccccc21
",0.6701,0.7163348236689999,2.992168086620284
"CC[C@@H](Oc1ccccc1OC)C(=O)Nc1cc(Cl)ccc1Cl
",4.7981,0.775148714122,2.277197891970117
"COc1ccccc1CSCC(=O)N(C)[C@@H](C)c1ccccc1
",4.148,0.734723633093,2.4070227255499965
"CCc1ccc([C@@H](C)NC(=O)C[NH+](C)[C@@H](C)c2cccnc2)cc1
",2.0971,0.8217464777150001,3.80857350380807
"COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1Cl
",4.54504,0.395038312582,2.2960563960667404
"C=Cn1ccnc1P(=S)(c1ccn(C)c1)c1nccn1C=C
",1.3749,0.671228448424,4.19310474676492
"CC(C)C(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl)C1CC1
",5.176,0.605042114828,3.0378541462867377
"Cn1cnnc1CCNC(=O)CCCO
",-0.7537,0.6790485424770001,2.339925426496224
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",3.5622,0.728478496038,2.892746769428175
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",2.4767200000000003,0.804649870987,2.6526698076773627
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",3.2224,0.631065750919,2.7975673723099157
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",4.5794,0.634625782931,4.446923504962678
"CC(C)NC(=O)[C@@H](C[NH3+])Cc1c[nH+]cn1C1CC1
",-0.4377,0.73445892319,4.764335451385371
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",1.91642,0.842725360125,2.1826261174931663
"CCn1cnnc1CNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C
",1.1427,0.927820899043,3.2620626769084873
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",4.9357,0.6907215928120001,2.160275851561256
"Cc1nn(C)cc1CN(C)C(=O)c1nn(C)cc1[N+](=O)[O-]
",0.64242,0.619069301155,2.7203323566959057
"CCCC[NH+](Cc1cc[nH]n1)[C@@H](C)c1ccccc1
",2.3559,0.785762154572,4.444381589919574
"N#Cc1ccccc1CN(Cc1ccccn1)C[C@@H]1CCCO1
",3.13448,0.811434811872,2.6930613959293925
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",3.3217,0.5941454728610001,1.6282141760453186
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",1.7173200000000002,0.875492883488,2.2691186867451663
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",2.79502,0.6448597918600001,2.4440566570886983
"Cc1cc(C)c2c(c1)OCC[C@@H]2[NH2+]Cc1ccnc(OCC(F)F)c1
",2.9295400000000003,0.864559890661,3.999228196586792
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",0.16017,0.205593395459,3.0023392633145267
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",2.86322,0.635895410141,2.405370603637172
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",2.0102,0.813404779841,3.193028417372764
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",4.41512,0.43119150029,3.070476289177912
"CN(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
",4.8473,0.481726203464,2.1323009558151127
"COc1cccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
",2.6421,0.7097567988500001,2.170403370841949
"Cc1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1F
",1.96942,0.912344262618,2.2662583447798106
"CCC[NH2+]Cc1cn(C[C@H]2CCCN(S(C)(=O)=O)C2)nn1
",-0.5769,0.710511521869,3.98101553098647
"CCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O)[C@H](C)c1ccc(F)cc1
",4.92212,0.499552139928,2.9162345745885037
"N#CCCN(C(=O)CSc1nnc(C(F)(F)F)n1N)c1ccccc1
",2.04968,0.619754961376,2.569117456912428
"CC(C)(C)c1ccc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)cc1
",3.5643,0.758716630642,2.1312460023238518
"CCOC(=O)N[C@@H](C(=O)N1CC[C@H](O)C1)C(C)C
",0.3503,0.779506596451,2.8439169709883707
"COC[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
",1.6532,0.886308785176,2.248013979183611
"CCOC[C@@H]1CCN(C(=O)c2csc3c2CCCC3)C1
",3.1255,0.842128106921,2.885821253578701
"Cc1ccc(C(=O)[O-])c(NC(=O)C[C@@H]2SC(=O)N(c3cccc(C)c3C)C2=O)c1
",2.57256,0.808584172788,3.1489728609897565
"C[C@@H](O)[C@@H](C)S(=O)(=O)Cc1cccc(F)c1
",1.5098,0.884163221484,3.109665817048085
"COc1ccc(NC(=O)c2ccc(Br)nc2)cc1C
",3.41342,0.8637008700759999,1.8621711496203093
"O=C([O-])[C@H]1C[C@H](O)CN1C(=O)CCOc1ccc(F)cc1
",-0.6937,0.8103152937379999,3.2210138988503747
"CCCC(CCC)[NH2+]C1CCC(O)CC1
",1.8221,0.699878756252,3.8838935583643566
"COC(=O)[C@H](C)Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1
",2.8093,0.572520160158,3.191410026568548
"CCCCOCC(=O)N1CCc2c([nH]c3ccccc23)C1
",2.8693,0.852483696611,2.2259316406087137
"COc1ccc(CCc2nc(-c3ccc4oc(C)nc4c3)no2)cc1
",3.98002,0.529919548939,2.2024929643115208
"COc1cc(-c2nc3ccccc3[nH]2)ccc1OCC(=O)N1CCCCC1
",3.6298,0.7302609996799999,2.0318955820911846
"Cc1ccc(SCC(=O)[C@H](C#N)c2nc([O-])c3ccccc3n2)cc1
",2.9804,0.651995039589,3.2964364306062937
"CN(CCCS(C)(=O)=O)C(=O)CNC(=O)c1ccc(F)c(F)c1
",0.5877,0.796414992755,2.196284287475724
"CCC[NH+]1CCc2c(sc(NC(=O)c3ccc(C)cc3C)c2C(=O)OC)C1
",2.75484,0.7716533682260001,3.722496109680457
"COCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21
",3.4645900000000003,0.41004564151,2.4161562586944285
"Cc1ccc(S(=O)(=O)[N-]/[NH+]=C(/[S-])Nc2c(Cl)cccc2Cl)cc1
",2.37482,0.364775458076,3.495302410336471
"C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(=O)[O-]
",1.3755,0.8830725307680001,2.8176249718164432
"CC1(C)[C@H]2CC[C@]1(C)c1nc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3nc12
",4.8734,0.424624527647,4.151201341646313
"CCC[C@H]1C(=O)NCCN1Cc1cnc2cnccn12
",0.8298,0.910284809817,3.3325984419076122
"COc1cccc(NC(=O)N2CCc3nc(NC(=O)NC(C)C)sc3C2)c1OC
",3.2804,0.678198695155,2.478736716393021
"O=C(c1nc2c(F)cccc2s1)N1CCCC1
",2.6714,0.776177608555,2.140482280427685
"Cc1ccc(C)c(/C([O-])=N/S(=O)(=O)C2CCCC2)c1
",1.68274,0.629629010929,3.05478740506298
"CCCn1c(CCC[C@@H](Cl)CC)nc2ccccc21
",4.7864,0.6368740525609999,2.658172527264389
"C[C@H]1[C@H](C(=O)[O-])CCN1c1nc2c(cc1C(N)=O)CCC2
",-0.3661,0.847890392949,3.850887373651437
"COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1
",4.2458,0.60306453608,2.59260467278229
"CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)s1
",3.8091,0.536129641033,3.179217384601332
"CC(C)c1ocnc1CS(=O)(=O)Cc1noc(-c2ccsc2)n1
",3.0245,0.66397446081,3.2121669919087443
"CCN(Cc1nc(-c2ccc(C)cc2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.55202,0.459042329509,2.4318898911702402
"COc1ccc(CN(C(=O)CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1OC
",2.2656,0.738653780827,2.6975681080009792
"C[C@@H]1OCC[C@@H]1c1nc([C@@H]2CCC[NH2+]2)no1
",0.3603,0.805024080995,5.1950102636682285
"Cc1nnc(SCC(=O)/N=C2/NCCS2)s1
",1.15762,0.844808905597,3.5092300806995027
"O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",1.5393,0.67272406968,2.2599239389295587
"CC[NH2+][C@@H](C)c1cccn1Cc1cccc(F)c1F
",2.4589,0.857024198547,3.6788594164758064
"Cc1nc2ccccc2c(C)c1CC(=O)NC(C1CC1)C1CC1
",3.69894,0.889493709606,2.32198111912768
"COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(I)c1O
",4.4649,0.511078157695,2.4689214702903537
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)[C@H]1Cc2cc(F)ccc2O1
",1.9761,0.916277255543,3.614720212204882
"O=C1CC[C@H](NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CN1
",2.5794,0.824681951028,2.505916603954073
"O=C1CCCN1CCC(=O)N1CCN(c2ncccc2F)CC1
",0.8818,0.8390800022589999,2.2439971156311755
"CCC[NH+](Cc1cncn1CC)C1CCC([NH3+])CC1
",0.251,0.7802278543019999,5.157713552905414
"Cc1ccc(Oc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])cc1C
",4.24096,0.519565857247,2.4043618393056008
"CN(Cc1cnc(C2CC2)s1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",2.418,0.837373288962,3.710798371856425
"COc1cc(OC)nc(Oc2ccccc2C(=O)NCCCl)n1
",2.2547,0.781988708168,2.3476195362874432
"CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Cl)c2Cl)c2c(n(C)c(=O)n(C)c2=O)N1
",3.4214,0.704744716599,3.144311719042165
"CCc1ccc(/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1
",2.9367,0.5543404971779999,2.166975335617506
"Cc1cc(CNC(=O)CCc2ccc3c(c2)OCO3)c(C)o1
",2.87414,0.915066938339,2.196068412131812
"COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)c(OC)c1
",3.6902,0.701822075196,3.107126351776833
"CC(=O)C[C@@H]1CCCN1Cc1ncc(Cl)n1C
",2.017,0.8303388220199999,3.1416904383572968
"CCOC(=O)CNC(=O)N1CCN(Cc2nc3cc(C)ccc3o2)CC1
",1.52652,0.821449367941,2.2733301131642847
"Cc1cc(N)ccc1SCC(=O)N(C)CC(=O)NC1CC1
",1.40632,0.621702248511,2.2477845111204267
"CC[C@](C)(NC(=O)CN1CCOc2ccc(Cl)cc21)c1nccs1
",3.4369,0.863052178497,3.2319777301129973
"CCCCCC(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1
",4.5061,0.7306207168880001,2.2275033511830387
"CCOc1ccc(-n2ncc(C(=O)[O-])c2C)nn1
",-0.26708000000000004,0.7634244197050001,2.8498606567611446
"O=C(N/N=C\c1ccccc1F)c1ccc(COc2ccccc2Cl)o1
",4.415,0.49243594931,2.1431802586944304
"COC(=O)Cn1ccc(-c2cccc(-c3cccc(C#N)c3)c2)n1
",3.26178,0.6812772758329999,2.1989746100100853
"Cc1ccc(N[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)c1
",4.30414,0.597579870038,2.414548892660856
"O=C(CC1c2ccccc2CCc2ccccc21)NCc1ccncn1
",3.4136,0.7736929053910001,2.3410656532998253
"CCC(C)(C)[NH2+]CC(=O)Nc1ccc(C)c(Cl)c1
",2.33892,0.847796527296,3.052289464453453
"Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCc3nnc4ccccn34)cc12
",4.73402,0.384298029498,2.597540522962813
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)[C@@H]1CCC[C@@H](C(F)(F)F)C1
",3.4759,0.862830454788,3.9703310604476414
"O=C(Cn1ccnc1)N1CCC(c2ccccc2)=N1
",1.5197,0.841392484215,2.395787130337704
"Cc1noc(COC(=O)c2ccc(-n3ccnn3)cc2)n1
",1.31572,0.674149576911,2.390489774278324
"Cc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCC(C)CC4)c3C)C[C@@H]2C)c1
",3.71146,0.715342087148,3.0831373538491773
"CSCc1ccnc(N2CCO[C@@]3(CCc4ccccc43)C2)c1
",3.6229,0.837926690457,3.584666955536534
"CCc1ccc(-c2cc(NC(C)=O)c(=O)n([C@@H](C)C(=O)Nc3ccc(C)cc3C)n2)cc1
",4.2476400000000005,0.5844499791,2.694281596532079
"COC(=O)[C@@H]1CCN(C(=O)c2cc(OC)ccc2N)C1
",0.9125,0.666128899024,2.4179069781989093
"CCOc1cccc(C(=O)/C=C/c2cc(OC)c3c(c2OC)OCO3)c1
",3.7273,0.540563754006,2.434561090295261
"COC(=O)[C@H]1CN(c2[nH]c3ccccc3[nH+]2)C[C@@H]1C
",1.2273,0.836011419378,4.345819398777381
"COc1cccc(OS(=O)(=O)c2c(F)cccc2F)c1
",2.7411,0.8105157348459999,2.0636279632236043
"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1CC(=O)N(CC2CC2)C1
",1.6681,0.63677361474,2.983223977425672
"Cc1ccc([C@](C)(O)CNc2nc(C(F)F)nc3ccccc23)o1
",3.78842,0.7208688745649999,3.3082993651504786
"O=C1NCC[NH+](Cc2ccccc2)[C@@H]1CC(=O)N1CC=C(c2ccccc2)CC1
",1.2759,0.817487665721,3.9597873828072734
"Cc1nc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(Cl)cc1Cl
",2.74382,0.5338714238000001,3.212518197286913
"Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1
",3.81722,0.455635090838,2.026539998672762
"CCN(Cc1c(F)cccc1F)C(=O)NCCc1ccccc1[N+](=O)[O-]
",3.6472,0.586747600301,2.2701006433098136
"COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(Cl)c2)c1
",4.9052,0.6031370626129999,2.40944326350742
"CC(C)n1cc([C@@H](C)[NH2+][C@H]2CC(=O)N(C3CC3)C2)cn1
",0.8517,0.880957918377,4.4281197704578235
"Cc1c(C(=O)NCCS(=O)(=O)C(C)(C)C)cnn1C(C)C
",1.7155200000000002,0.903735769917,2.6356102870988347
"Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)Nc1ccc(F)cc1)C(=O)N2
",0.2876,0.8532362721610001,2.9221832663720204
"COc1cccn(CC(=O)N2CCCCCCC2)c1=O
",1.6496,0.851564488804,2.0148081030837464
"COc1ccc(COCCNC(=O)Nc2cccc(C)c2Cl)cc1
",3.99532,0.717357150122,1.9416212655284788
"CSc1ncc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cn1
",2.004,0.392467286644,2.5027446427700486
"Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3[n+](C[C@@H]3CCCO3)c2N)cc1
",2.13482,0.364025430168,3.2693424968842795
"O=C(NCC1CC1)c1csc(-c2ccsc2)n1
",3.0114,0.912233576997,2.27188793191905
"CC(=O)Nc1ccccc1/C=C/c1ccc2cccc(OC(C)=O)c2n1
",4.2889,0.5419365912740001,2.328787701521872
"O=C(CSCc1ccc(Cl)s1)Nc1ccsc1C(=O)[O-]
",2.6984,0.868830646916,2.861561399787041
"Cc1ccc2[nH]c(C)c(CC(=O)N3CCO[C@@H](C)C3)c2c1
",2.5745400000000003,0.919823217818,2.7227122715340566
"Cc1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)cc1
",2.5270200000000003,0.8774824854600001,2.5389043978985684
"O=C(/C=C/c1cccc(F)c1)NCc1ccnc(OC2CCC2)c1
",3.4816,0.8087532741519999,2.2675391585050697
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N[C@H]1CCCC[C@H]1C
",1.95084,0.897623431465,3.2218252646007097
"CC1(C)CCCC[C@H]1[NH2+]CCCOCc1ccco1
",2.7185,0.7670462086859999,3.9311318745837367
"Cc1nc(-c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)no1
",3.5607,0.749308847157,2.031484309006741
"Cn1ncnc1CCNC(=O)CCn1c([S-])nnc1-c1cccs1
",0.7899,0.635350415985,3.130979292284332
"C[C@@H](Nc1ccc(C(N)=O)nn1)c1ccc(F)c(F)c1
",2.0268,0.900563844816,2.7348529921849227
"C[C@H]1OCC[C@@H]1C(=O)N1CCC(N(CC2CC2)C(=O)OC(C)(C)C)CC1
",3.0495,0.758455386645,3.4551746287179705
"C[NH2+][C@@H]1CCC[C@H]1c1nc(-c2ccc(Cl)cn2)no1
",1.6143,0.934894499174,4.0357589325769165
"CC(C)[C@@H](C(=O)NCc1cccnc1)N1C[C@H](C)O[C@H](C)C1
",1.8316,0.907677133603,3.2728896503495597
"COc1ccccc1CC(=O)N1CCc2nc([C@H]3CCCC[NH2+]3)ncc2C1
",1.401,0.896018286655,3.669311408609377
"C[NH+]1CC[C@H]2[C@H](CCCN2C(=O)Nc2cc(Cl)ccc2Cl)C1
",2.5243,0.806636568674,4.131961012673116
"Cc1cc(CC(=O)NC(C)(C)Cc2ccccc2C)no1
",2.9714400000000003,0.910070125314,2.33281338170538
"C[C@@H](CCNC(=O)N1CCC2(CC1)OCCO2)c1ccccc1
",2.7287,0.923893950606,3.2341711731363167
"O=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCCC2)c1
",2.4626,0.900163756075,1.9201523603864208
"C=CCCC[NH+](C)[C@H](C)C(=O)Nc1ccc(Cl)cc1C
",2.4563200000000003,0.587610546997,3.9242785583366113
"BrCC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
",4.1152,0.6152363427499999,5.343345042681544
"Cc1ccn2nc(NCC[C@@H]3CCC[C@@H](C)C3)nc2c1
",3.66602,0.8983259561229999,3.3124401852154786
"Cc1csc(Sc2ccc(NC(=O)C[C@H]3CCCO3)cc2)n1
",4.11032,0.8600903491130001,2.724601428106116
"CCN(CC(=O)OC)C(=O)N1CCCCCC1
",1.4773,0.7111945937540001,2.064267891169525
"CCc1nn2c(ncc3c(=O)n([C@@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccccc1
",2.8073,0.404716530548,3.2582801487061435
"Cc1ccoc1-c1nnc(CN2CCN(Cc3[nH+]ccn3C)CC2)o1
",1.1084200000000002,0.69955562656,3.5388402772725334
"CCn1c(=O)[nH]c2cc(C(=O)Nc3ncccc3C)ccc2c1=O
",1.66542,0.7718732600720001,2.157592849914243
"O=C(Cc1c(F)cc(F)cc1F)NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1
",3.8283,0.68876513624,2.9457335160735787
"Cc1cc2nc([C@@H](C)O)n(Cc3ccccc3Cl)c2cc1C
",4.40814,0.744191470449,2.5735220144869477
"Cc1cc(SCC(=O)Nc2ccc(Br)cc2)nc2ccc(S(=O)(=O)N(C)C)cc12
",4.28682,0.4964821752750001,2.2480228061366105
"CN[C@@H](Cc1cccc(C)c1)C(C)(C)[NH+]1CCCC1
",1.58282,0.829994823414,4.085500055082482
"C[C@H]1C=C2[C@H](C#N)C(=N)C(C#N)(C#N)[C@H](c3ccccc3)[C@]2(C)C[NH+]1C
",1.82641,0.76530920587,5.1785416216308295
"O=C(Nc1ccc2ncccc2c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
",4.4165,0.40459422516,2.4603601310410483
"Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3)C2=O)c1
",5.2187199999999985,0.595961064406,2.01975452469142
"O[C@@]1(c2ccccc2)[C@@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(O)[C@H](Br)[C@H]4[C@H]3[C@H]12
",2.1403,0.776174970553,6.120840605144428
"Cc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)cc1Cl
",3.60684,0.793226408538,2.0374391960428633
"COc1ccc2c(c1)c(C=O)cn2Cc1cccnc1
",2.9057,0.676213600818,2.1235680500333487
"O=[N+]([O-])c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1
",0.1646,0.614421652795,3.1600486232646663
"Cn1nc(C(=O)NCCc2ccc(F)cc2)cc1NC(=O)C1CCCCC1
",3.0505,0.8088827773559999,2.1473890987011583
"COc1cc(NC2CC[NH+]([C@H]3C=CCCC3)CC2)cc(OC)c1
",2.2717,0.819527977967,4.0605879644442835
"C[C@H](Cc1ccccc1F)NC(=O)CCc1nc(-c2ncccn2)no1
",2.3457,0.699829067498,2.780942406536866
"CC(C)c1ccccc1NC(=O)c1cccc(F)c1Cl
",4.8548,0.822459482487,1.8366794317550743
"C[C@H](C(=O)NCCc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O
",3.0488,0.789305496676,2.5032300961015017
"COc1ccc(-c2cc(C(=O)[O-])nn2C)cc1
",0.4592,0.78517447737,2.4690528338863835
"CC(C)c1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1
",2.5671,0.478898730577,2.365020961222065
"Cc1ccc(NCN2C(=O)[C@H]3CC[C@@H](C)C[C@@H]3C2=O)cc1Cl
",3.43902,0.8497727765240001,3.26664753181236
"CNC(=O)C[C@H](C[NH3+])N1CCN(S(C)(=O)=O)CC1
",-2.6898,0.602265503305,3.5259704199881963
"CCc1ncc(C[NH+]2CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]2C)s1
",2.166,0.886019396739,4.634482178548815
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2SCCc3ccccc32)C1
",1.5572,0.8991896005969999,3.6495516877927754
"Cc1ccccc1COC1CCN(C(=O)C2CC=CC2)CC1
",3.46882,0.7795113080239999,2.3247262418021433
"O=C(c1cnns1)N1CCC[C@H]1CCc1ccccc1
",2.7755,0.863316707431,2.7592110436250086
"O=C(CCS(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2)N1CCOCC1
",1.2324,0.7787266784550001,2.516016740641602
"O=C(N/N=C/c1ccncc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
",3.4874,0.418311983789,2.5855767754318943
"CC(=O)c1cccc(NC(=O)CCOc2ccc([N+](=O)[O-])cc2)c1
",3.205,0.470676532075,1.8065122528993192
"O=C([O-])[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21
",1.7597,0.869651253134,2.9891760086886414
"Cc1noc(-c2ccnc(N[C@@H]3CC[NH+](CC4CCCC4)C3)c2)n1
",1.6993200000000002,0.881228519768,4.29805009925733
"O=C(Nc1nc2c(ccc3ccccc32)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
",4.9562,0.431297695492,2.8812758514214134
"COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nncn1-c1cccc(Cl)c1
",4.702,0.556534574955,2.600047251380861
"Cc1nc(C2(NC(=O)Cc3csc(-n4c(C)ccc4C)n3)CCCC2)no1
",3.37026,0.713735903227,2.969232055744115
"CN(C)c1ccc(/C=C2\C(=O)N(c3cccc4ccccc34)C(=S)N=C2[O-])cc1
",3.3797,0.489914391143,2.7400243961928954
"CCOc1ccc(-n2ccn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)c2=O)cc1
",1.7653,0.627584417312,2.3100209021478517
"Nc1ccc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1
",2.0257,0.6834494578370001,2.4459639224806167
"COC(=O)c1cccc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1
",2.7568,0.6675152296519999,3.0770453903900266
"Cc1ccc(NC(=O)CCCNC(=O)NC2CCCCC2)c(O)c1
",3.0512200000000003,0.470786613998,2.030157238379159
"C[C@@H](c1ccccc1Cl)N(C(=O)NCCNC(=O)C(C)(C)C)C1CC1
",3.7373,0.73254310163,2.893651436831936
"COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
",2.4097,0.8426254266009999,1.8153068283409968
"CNC(=S)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",1.4708,0.7888136018690001,2.3404842164440685
"Cc1cc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)no1
",2.19312,0.863634634737,2.183231857244456
"CCc1ccc([C@@H](C)[NH2+][C@@H]2CCCN(c3ccn(C)n3)C2=O)o1
",1.3955,0.915629123513,4.366499143414076
"Cc1ccc(CNc2cccc(OCCCC#N)c2)o1
",3.8827,0.750328997332,2.1551516044100048
"COc1ccccc1-c1nnc2sc(NC(=O)c3cccc(Cl)c3)nn12
",3.7671,0.560903064613,2.1951181048482766
"CNC(=O)c1cc(NCc2cnn(C)c2C)ccc1Cl
",2.3536200000000003,0.910171295912,2.1629753758110173
"CCOC[C@H]1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)s2)C1
",1.5648,0.801469002191,2.914094271737893
"CCOc1ncnc(Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
",2.2558,0.6629022547919999,2.367558522021921
"Cn1cnc(CNC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)n1
",1.4959,0.917688131831,2.3858314661973767
"COC[C@@H](C)[NH+]1CCN(Cc2nnc3n(C)c(=O)c4ccccc4n23)CC1
",-0.6834,0.6715653046250001,3.9675866751150224
"Cc1c(Cl)cccc1-n1c(C)nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2c1=S
",4.67123,0.430284628154,2.8931259063995998
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(COc2ccc(Cl)cc2)s1
",3.8599,0.457819948189,2.0898879998000592
"COC1CC[NH+](CCNS(=O)(=O)C[C@H]2CCCCO2)CC1
",-0.8314,0.672228481828,4.338078229813067
"Cc1ccc(C(=O)CCC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)s1
",1.2012200000000002,0.785474151837,4.027755278160721
"COc1ccc(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c(NC(=O)C(C)C)c1
",-0.0752,0.627130507568,3.835830741047213
"Cc1cccc(NC(=O)c2ccc(Br)s2)c1Cl
",4.72472,0.80999028982,2.0341981694019307
"Cc1ccc(OCc2cc(=O)n3ccsc3n2)c(NC(=O)c2cccc(Br)c2)c1
",4.65822,0.440376732225,2.2937650141996317
"CC(C)(C)c1csc([C@H]2CN(Cc3ccc(O)cc3O)CCO2)n1
",3.4253,0.8712850906749999,3.1437305936234994
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)NNc2ccc(F)cc2)C1
",2.5316,0.726762062697,3.5731302434423484
"C#CC[C@]1(C(=O)[O-])CC[C@@H](C)C1
",0.5660000000000001,0.571776662817,4.486815221788909
"C[C@@H]1Oc2ccc(C(=O)[C@@H](C)Cl)cc2N(C)C1=O
",2.2403,0.611298991821,3.179547740219141
"CN(CC1CC[NH+](CCc2ccccc2F)CC1)C(=O)[C@@H]1CC12CCC2
",2.3117,0.8295938843039999,4.523368271635019
"Cc1c2nnn(Cc3ccc(F)cc3)c(=O)c2nn1C
",1.02082,0.7086793294220001,2.3921495866002296
"C[C@H](Cn1cccn1)C(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1
",1.2494,0.7603163397499999,3.281538500213002
"C[C@@H](C1CC1)[NH+](C)CCC(=O)Nc1ccccc1Cl
",1.9818,0.8257646390119999,3.7437082547931615
"C[C@@H](C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1C(=O)c2ccccc2C1=O
",1.2813,0.632376974944,2.8623346870370803
"Cc1nc([C@@H]2CCCN2C(=O)C2CC2)[nH]c(=O)c1C
",1.46024,0.884874825896,2.9501653280533433
"O=C(CCc1ccc(F)cc1)N1CCC[C@H]1C[NH+]1CCCC1
",1.4280000000000002,0.8833855949539999,3.7274783511830383
"CCOc1ccc(C(=O)c2ccc(C)cc2)cc1OCC
",4.02342,0.7245028157760001,1.6314295395977485
"CC(=O)C1=C(C)C(C(=O)Nc2cccnc2)=N[C@@H]1C
",1.7687,0.903132059362,3.225381600242692
"C=CCOc1ccc(C(=O)NCc2ccc([S@](C)=O)cc2)cc1
",2.9188,0.787901196399,2.5268026072068017
"O=C(NC1CCCC1)c1cncc([N-]S(=O)(=O)c2ccc(F)cc2)c1
",3.2872,0.868514191532,2.9733407269675425
"Cc1noc(CCC(=O)Nc2ccc(Br)cc2C(C)C)n1
",3.83522,0.860171621804,2.210267758363205
"Cc1ccc(NC(=O)COC(=O)c2ccnc(Cl)c2)cc1F
",2.97802,0.686952035764,1.9283200784982315
"O=C([C@H]1C[C@H]2CC[C@@H]1O2)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
",2.3597,0.837539984903,4.0477448025193485
"COC1CCC(N(C)C(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2)CC1
",3.2528,0.896199334902,3.2087099182261856
"COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3cc(C)c(OC)cc3C)c2c1
",3.63136,0.6159645959660001,2.3245084437635626
"CN[C@H](Cc1ccc(OC)c(F)c1)C(C)(C)[NH+](C)C
",0.8879,0.814106159488,3.644378783674645
"CC(C)[C@H](C)C[NH2+]Cc1ccc(Br)cc1N
",2.3868,0.8022780661769999,3.9370837466254716
"CC(C)[C@@H]1N(C(=O)N(C)C)CCN1S(=O)(=O)c1ccc(Cl)cc1
",2.31,0.832861067679,2.8741200191769245
"CN(C)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc3ccccc3c1)N2
",5.3681,0.596783439867,3.31623932752702
"COc1cc([C@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC
",3.5807,0.653750843897,2.9557874962865562
"N[C@H](C[NH3+])c1ccc(Cl)c([N+](=O)[O-])c1
",0.4899,0.580004607949,3.4649890620169033
"CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc(Cl)c1OC
",4.8322,0.506898801267,2.866489059171913
"COc1cccc(CN2CCO[C@H](c3cccc(F)c3)C2)c1OC(F)F
",4.0092,0.744622376438,2.767832768283228
"CC(=O)NOCCCS(=O)(=O)c1ccc(C)cc1
",1.22652,0.631079590188,2.24076173682394
"CCC(CC)[C@H](NC(=O)N(C)C[C@@H](C)O)c1ccccc1
",3.1861,0.798841032453,3.0569904589508923
"O=C(CCCSc1ccccc1)NC1CCN(C(=O)c2ccoc2)CC1
",3.5729,0.58154420178,2.248207222257184
"CC(C)(C)COC(=O)c1ccc(-n2cc(Br)cn2)nn1
",2.6277,0.80170143623,2.6679748163704584
"Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)c(Cl)c1
",2.30072,0.7826042068800001,1.9537743130997176
"CC1(NC(=O)CCNS(=O)(=O)c2cccnc2)Cc2ccccc2C1
",1.4237,0.824922687123,2.5210765882893185
"O=C(NC[C@H]1CCCO1)Nc1cc(Cl)ccc1Cl
",3.2939,0.881238402587,2.3494108046035813
"Cc1nsc(C)c1NC(=O)CCn1ncc2cccc(C)c21
",3.44686,0.7852242329729999,2.6596298087996595
"NC(=O)N1CCC([NH+]2CCC[C@@H]2c2cccc3c2OCCO3)CC1
",0.7207,0.852900848265,4.405960475360102
"C[C@@H](NCC1(c2cccc(F)c2)CCOCC1)c1nc(C2CC2)no1
",3.4851,0.849185155723,3.1830639224806165
"Cc1noc(COc2ccc(F)cc2[C@H](C)[NH3+])n1
",1.3990200000000002,0.901297860086,3.278698189218966
"CCc1nc2ccccc2c(C)c1C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
",4.26012,0.507512664816,2.8682914445981837
"Cc1cccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)nc23)c1C
",2.78804,0.437843176582,2.5899459089431733
"O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](O)c1cccs1
",3.8074,0.696564191935,2.34200356721707
"CC[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
",-0.0446,0.633068783794,3.2907519914200174
"NC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)Cc2ccco2)cc1
",3.6128,0.6941453834010001,1.9264307202328899
"COc1cc(OC)cc([C@H]2CCN(C(=O)c3ccnc(F)c3)C2)c1
",2.8676,0.802922266834,2.657665739162772
"COC[C@H]1CCC[NH+]1CCn1c(=O)oc2cccnc21
",-0.3168,0.843155217808,4.6252942966213135
"Cc1cc(C(=O)CN(C[C@@H](C)O)c2ccccc2)c(C)n1C1CC1
",3.5099400000000003,0.774047157564,2.8013757350492376
"COc1ccccc1CNC(=O)CCC(=O)N1CCN(c2nc3cccnc3s2)CC1
",2.4451,0.608300275188,2.2946852420639345
"O=C1OCCN1CCC1OCCCO1
",0.5917,0.682885211702,2.7493736438534886
"Cc1occc1C1=NN[C@H](S[C@@H](C)C(=O)C2=c3ccccc3=[NH+][C@@H]2C)O1
",-0.20298,0.787218303815,5.165021494088242
"O[C@]1(C(F)(F)F)CCN(Cc2cnc(-c3ccccn3)s2)C1
",2.7042,0.936330084613,3.2853835000664144
"C[C@H](CCNC(=O)c1cccc[n+]1[O-])c1cccc(C(F)(F)F)c1
",3.2624,0.660893002978,2.9952470637205657
"COc1ccc(OC)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c1
",2.5546,0.8172039234720001,2.238458454292516
"NC(=O)Cc1ccccc1NC(=O)COc1ccc(Cl)cc1
",2.3853,0.8581111271140001,1.7326677740602072
"CC(C)(C)C(=O)NCCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]
",-1.7495,0.675467702215,3.5822496628730995
"CCc1ccsc1C[NH2+]CC(=O)Nc1cc(Cl)ccc1C
",2.9744200000000003,0.834892420027,3.151380517433473
"Cc1cc(NC(=O)C(=O)NC[C@](C)(O)c2ccsc2)ccc1N(C)C
",2.08492,0.715453598144,3.0826724066435123
"Cc1ccc2nc(N[C@H]3CC[C@@H](C)[C@@H]3C)sc2c1
",4.451219999999998,0.825248364377,3.159175413984478
"CCc1nc(CNc2cccc(N3C(=O)CCC3=O)c2C)cs1
",3.27942,0.840818395677,2.4780226132105203
"CCOc1ccc2nc(NC(=O)C3CCN(c4cc(=O)n(C)c(=O)n4CC)CC3)sc2c1
",2.4304,0.610455042187,2.5589817423959382
"C=CCn1c2ccc(Cl)cc2c2nnc(SCC(=O)Nc3nccs3)nc21
",4.0062,0.363948956698,2.6683413464534063
"CN1C[C@@H](NC(=O)NCc2ccnc(OC3CCC3)c2)CCC1=O
",1.4329,0.863091596731,2.935380897533811
"COC(=O)Cc1csc(NC(=O)C2CCC(c3ccccc3)CC2)n1
",3.7711,0.8017902488009999,2.109966620792026
"CCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc(Cl)ccc21
",3.487,0.744087940659,2.6498589518324547
"CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
",2.6692,0.600006890532,2.556916652290456
"Cc1ccc(C(=O)NCc2nnnn2C2CCCCC2)cc1
",2.41672,0.940749925099,2.064029126417527
"O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC(Nc2ccccc2Cl)CC1
",3.514,0.6221804866130001,2.710612806626333
"NC(=O)NCc1ccc(NC(=O)c2cc(F)ccc2Br)cc1
",3.0088,0.7691369920919999,1.843876698926984
"COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccccc12
",1.7669,0.483237000664,3.6291993935663216
"C[C@H](C(=O)NC1CCCC1)[NH+]1CCc2ccccc2C1
",1.0749,0.8600078384790001,3.9550545088229065
"CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSc1nc(C)n[nH]1)CC2
",1.24092,0.752157469067,3.81496465404356
"O=[N+]([O-])c1cccc(CN2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)c1
",3.0217,0.6338560763910001,3.2015600774956834
"Cc1ccn(CC(=O)N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])n1
",-1.56128,0.768128049707,4.274196635966397
"Cc1cc(C)n(-c2ccc(NC(=O)/C=C/c3cccnc3)cn2)n1
",2.9310400000000003,0.7438061990770001,2.3105184227191167
"C[C@@H]1[C@H](c2ccccc2)CC[NH+]1Cc1cnc2cnccn12
",1.6902,0.80373106,4.422840978315415
"CC[NH2+]Cc1n[nH]c2c1C[NH+](C(C)C)CC2
",-1.1576,0.6255968570279999,5.680848469344614
"Cc1ccc(C)c([C@H](C)[NH+](CC2CC[NH2+]CC2)C2CC2)c1
",1.38514,0.825592446522,5.165966661517282
"CC(=O)c1sc(NC(=O)COc2ccc(Br)cc2Br)nc1C
",4.1966199999999985,0.6696423758110001,2.1697941264175267
"C[NH2+][C@@H](C(C)C)[C@H](C)c1ccccc1
",2.0079,0.755078478396,3.7424772217817113
"[NH3+][C@H](Cc1ccc(F)c(F)c1)c1cccc(F)c1F
",2.7687,0.8258740853290001,3.1316191742071897
"O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccccc3)N2C(=O)CN1Cc1ccncc1
",-0.3007,0.651219997231,4.226281141190464
"CCn1cc(NC(=O)C2CCN(c3nnc(C(C)(C)C)s3)CC2)cn1
",2.9071,0.8973214408490001,2.554636071341477
"CC(C)[C@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccccc1F
",3.8895,0.512115969624,2.8659402526907116
"Cc1nc(C2CCN(C(=O)N[C@H](C)Cc3ccccc3F)CC2)no1
",3.03732,0.913271820684,2.833579009154505
"CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1cnn(C)c1)c1ccccc1
",2.3511,0.909295869533,3.0060529301438463
"COc1ccc(/C=C\C(=O)c2cc(Br)c(O)cc2O)cc1
",3.765,0.632319253365,2.1817231960289867
"O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
",2.4503,0.500001903886,2.0253680981076645
"C[C@@H](NC(=O)C(=O)Nc1cccc(CC[NH+]2CCCC2)c1)C1CCOCC1
",0.7776,0.65523022312,3.888859210272173
"COc1cccc(OCCNC(=O)c2cccc(OC)c2)c1
",2.5126,0.797342929501,1.612121159384559
"C[C@@H](CC[NH3+])SCCCn1cnc2c(N)ncnc21
",0.5523,0.736453314016,3.7618622708541327
"Cc1cc(C)c([C@@H]2Nc3c(C(=O)NC(C)(C)C)cccc3[C@H]3C=CC[C@H]32)c(C)c1
",5.96666,0.616093592413,3.6055256787445593
"Cc1cnoc1-c1ccc(C#N)cc1
",2.5217,0.6827301645730001,2.3595232779998305
"Cc1ccc([N+](=O)[O-])c(Nc2cc(C)n(C)n2)c1
",2.68874,0.664287273595,2.338719036666953
"CCC[NH2+]Cc1sc(N2C[C@@H](C)[C@H](C)C2)nc1CC
",2.2711,0.813642512077,4.553738750494848
"CCC1(CC)O[C@H](c2c(C(=O)OC)[nH]c3ccc(F)cc23)Nc2ccccc21
",5.2498,0.583178704113,3.3737606642675138
"CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)C1
",2.7771,0.595255392732,3.229890786332557
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NCC1(CO)CC1
",1.7014,0.770440298373,4.2193011917526535
"COc1ccc2nc(N(Cc3cccnc3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1
",4.4551,0.322855018349,2.2642641937399777
"C[C@@]([NH3+])(c1cccc(Br)c1)[C@H]1CCOC2(CCC2)C1
",3.2555,0.875774624112,4.429530645797372
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1nc(C2CC2)n2ccccc12
",1.9545,0.705779202535,4.104515303448714
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCC(N3CCCC3=O)CC2)C1
",-0.1516,0.782960106488,4.01900754578094
"CCOC(=O)c1sc(Nc2cccc(OC)c2)nc1C
",3.3804199999999995,0.839405809333,1.945868267918911
"COC(=O)C1CCN(C(=O)c2ccc(Br)cc2O)CC1
",2.1799,0.839578499286,2.007729781405424
"COc1ccc(C[NH+]2CCC[C@@H]2c2nncn2C)cc1
",0.7437,0.908727457918,4.2801001321650824
"CC(C)CCN(C(=O)NCc1nnc2ccccn12)C1CC1
",2.4494,0.8907950442829999,2.4674630594200093
"CCc1n[n-]c([S@@](=O)[C@@H](C)c2ccccc2F)n1
",2.0041,0.853332891557,4.472529163296062
"COc1ccc(NC(=S)NC(=O)C2CCCC2)cc1
",2.6984,0.831030077811,1.798933558909134
"COCCCn1c(SCc2cc(Cl)nc(Cl)c2)n[nH]c1=O
",2.602,0.471273132786,2.598221977668153
"Cc1nc(N(C)C2CCCCC2)ncc1[C@@H](C)NC(=O)C(=O)c1cccn1C
",2.9525200000000003,0.60699889872,3.255882213215158
"C[C@H]1CN(CCNc2cncc(-n3cncn3)n2)C[C@H](C)O1
",0.5784,0.8813846599869999,3.4628467771832128
"CC(C)Cc1ccc2c(c1)[C@@H](Br)[C@@H](C)C2
",4.5133,0.661072207289,3.3242210850011222
"COCC[C@@H](C[NH3+])c1ccccc1F
",1.1877,0.7670517482520001,3.325017976138123
"NC(=O)c1ccc(NC(=O)C[C@H]2C=CCC2)cc1N1CCCCC1
",3.0706,0.806430176636,2.773509119056534
"O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(OC(F)F)cc1
",2.7396,0.602115300824,2.3102516057003
"Cc1nc2c(cnn2C(C)C)cc1C(=O)OCc1cccnc1
",3.07262,0.6843280991089999,2.3422472285951357
"COCCN1CCN(C(=O)NCC(C)(C)c2cccc(C)c2)CC1=O
",1.77282,0.859325799748,2.4223281592535653
"CC1(C)C[C@H](Nc2ccc(OCCO)cc2)C[NH+]1Cc1ccccc1
",2.1056,0.725641224264,3.761051819634636
"CCSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2
",3.3203,0.490458211308,3.495348984499444
"COc1ccc(OC)c(/C=C2\Oc3c(ccc(OC(=O)Cc4cccs4)c3C)C2=O)c1
",4.838019999999998,0.29924788897300003,2.597362619686315
"CC(C)c1ccc(CN(C)C(=O)N[C@@H]2C=C[C@H](CO)C2)cc1
",2.8884,0.815194758048,3.2984082722967054
"O=C(NCCc1nc2ccccc2n1CC(=O)N1CCCC1)c1ccccn1
",2.0262,0.7162237740270001,2.132150696632644
"C[C@H](CO)[C@H](C)[NH2+]Cc1cc(F)ccc1F
",1.0451,0.789652621056,4.056390069539779
"Cc1cc(C)cc(OCCNC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c1
",3.0518400000000003,0.7347461687219999,2.827043825656787
"CCN(CC)C(=O)c1ccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1
",2.0809,0.860105045474,2.901719461775105
"COc1ccccc1CNC(=O)NCc1cccnc1-n1ccnc1C
",2.58372,0.713409503618,2.2448830279251983
"CN(CC(=O)NCC1(C)CCCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
",1.9118,0.586567665769,2.451506892285241
"C=CCN(Cc1ccc(Cl)s1)Cn1nc(-c2ccccc2F)ccc1=O
",4.41,0.537615484874,2.6299321921663634
"CC1(CNC(=O)N2CCOC[C@@H]2C2CC2)CCC1
",1.997,0.8386924841760001,3.2149809584497357
"Cc1ccc([C@@H]2CN(c3cc(C(C)C)[nH+]c(C(C)C)n3)CCO2)o1
",3.62182,0.836881061991,4.110841041384692
"C[C@@H](NC(=O)Cn1c(COc2ccccc2)nc2ccccc21)c1ccc(F)cc1
",4.6318,0.467757754766,2.4059882442411027
"Cc1ncccc1NC(=O)N[C@@H](C)c1ccccc1[N-]S(C)(=O)=O
",3.23752,0.852691175626,3.474716294489797
"CSc1ccc(Cc2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)o2)cc1
",3.4217,0.514594915875,2.836417154452418
"COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1OC
",-0.9607,0.57620063586,4.5433872200844965
"Brc1cccc(C[NH+]2CCCN3CCC[C@@H]3C2)c1
",1.7021,0.880557286398,4.228102330204626
"Cn1c(SCC(=O)N[C@@H](c2ccccc2)C2CC2)nnc1C1CC1
",3.0521,0.7767796871889999,2.6903060106559837
"Cc1ccc(CNC(=S)N2CCN(c3ccc(C)cc3)[C@@H](C)C2)cc1
",3.88864,0.816150917996,2.5379090199887417
"CC[NH+](CCC(C)(C)O)C[C@@H](C)C(=O)[O-]
",-1.5618,0.574252446599,5.350460928982558
"CCOc1ccc([C@@H]2CCCN2C(=O)N[C@H](C)c2c(C)noc2C)cc1
",4.29784,0.8305815661839999,3.084599698843677
"Cc1cc2cc(C(=O)Nc3cc(NC(=O)C(C)C)ccc3C)oc2cc1C
",5.20486,0.642815950471,2.1186297040417643
"CC(C)(CO[N+](=O)[O-])C(=O)Cl
",0.9863,0.373691011524,3.208031105527999
"COc1ccc(-c2nnc(NC(=O)Cc3ccccc3C)s2)cc1
",3.70332,0.748180461101,1.906024108337844
"CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCC1(O)CCSCC1
",1.9544,0.721218180855,2.9423068154572056
"C[C@@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)S(N)(=O)=O
",3.3851,0.8911033183470001,3.2151416473758854
"CN(CC#N)C(=O)[C@H]1C[C@@H]1c1cccc(F)c1
",1.91118,0.751573039985,3.1229742438582884
"c1ccc(COCCNCc2[nH]cc[nH+]2)cc1
",1.1352,0.712225040053,3.2617100207545846
"COC[C@](C)(CCO)[NH2+]Cc1ccon1
",-0.4745,0.669556900658,4.603236189723276
"CC(C)CC[C@H](C)[NH2+]Cc1cc(C(N)=O)cs1
",1.7351,0.771572868694,4.061944569147873
"CN(CCc1cccs1)C(=O)c1cccc(CC#N)c1
",3.12888,0.835161081753,2.2261708561201843
"COC(=O)C1CC[NH+](Cc2nnc(-c3cccs3)o2)CC1
",0.7659999999999999,0.8589353700319999,3.6918511866364567
"CCOC(=O)[C@H]1CCCN(c2ncnc(N(C)C)c2N)C1
",0.9043,0.8381057737809999,2.8764931104496725
"O=C(Nc1ccc(-c2ncon2)cc1)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",4.1285,0.794474254736,3.2983978914498615
"Cc1nc(C)c(C(=O)NC[C@H](O)c2c(F)cccc2F)s1
",2.5015400000000003,0.910548974954,2.761756407950718
"CSc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
",0.8274,0.342180750176,2.484345561416525
"Cn1ccnc1[C@@H](Nc1ncnc2c1cnn2C)c1cccc(F)c1
",2.4374,0.618934980118,2.9927293070960017
"CCc1nn2c(=O)cc(COC(=O)C3(c4ccccc4)CCCC3)nc2s1
",3.2686,0.621902577593,2.6048425298853584
"COC(=O)c1ccc(N/C(=N/c2cccc(SC)c2)[n+]2sc(C)cc2N)cc1
",4.08262,0.213212931144,3.2282942048379315
"O=C(CN(Cc1ccccc1)C[C@@H](O)c1cccs1)N1CCCC1
",2.9061,0.832793452204,2.628110600184103
"COc1cc(C[NH+]2CCC[C@@H]2c2nncn2C)ccc1F
",0.8828,0.92339467346,4.407756126967087
"Cc1cccc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1C
",1.59046,0.582879257266,2.6194020347592493
"CCC(C)(C)[C@@H]1CC[C@@H](O)[C@H](N2CC[NH+]3CCC[C@@H]3C2)C1
",1.3151,0.830924094102,5.284528924092442
"CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCC(C)(C)CC1
",2.9539,0.8536907244130001,2.6820653438853004
"Cc1n[nH]c(-c2ccc(C(=O)NCc3cccc4c3OCCO4)cc2)n1
",2.48132,0.753856456646,2.4705636999899774
"COC[C@@H]([NH2+][C@@H]1C[C@@H]1C1CCCCC1)C1CC1
",1.9436,0.7560062107150001,4.5253449371800585
"O=C(NCCn1c(-c2ccncc2)nc2cccnc21)Nc1ccccc1Br
",4.0775,0.474757134964,2.304577525900937
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNc1ccccc1[N+](=O)[O-]
",0.8331,0.503971798343,3.2145454884652387
"CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2ccccc2F)NC(=O)N1
",3.70914,0.765156349775,2.6019498680753266
"CN(C[C@H]1N=NC2=C1CCCC2)C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1
",3.0112,0.727407266592,3.8837223639834684
"CC(=O)c1cccc(NC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)c1
",2.8563,0.360256154018,2.4957396467959505
"C[C@H]1C[C@H](N[C@@H]2CCCN(c3ccn(C)n3)C2=O)C[NH+]1C1CC1
",-0.2868,0.830237111091,4.983921909155066
"CCc1cccc(N2C(=O)c3cc(-c4ccco4)nn3C[C@]2(C)C(=O)NCc2ccc(C)cc2)c1
",4.74942,0.423331161887,3.1099506721702252
"CN(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1
",2.0489,0.912076599817,2.301665216760816
"COc1ccnc(NC(=O)[C@]2(C)CC2(Cl)Cl)c1
",2.6126,0.859998534127,2.9099819604522232
"CCn1c(CNS(=O)(=O)c2cnn(C)c2C)nc2ccccc21
",1.57662,0.775283175204,2.3398102056661423
"CC(C)Cn1ccnc(Nc2ccc(CN3CCCC3=O)cc2)c1=O
",2.7653,0.872983465528,2.3282815720379637
"COCc1cccc(C(=O)N(C)[C@@H](C)c2ccccc2Cl)c1
",4.3196,0.7874959499240001,2.3817936412208702
"CC[C@H](C)n1nccc1NC(=O)[C@@H](C)N1CCO[C@H](C[NH+](C)C)C1
",0.0264,0.75688841683,4.3154627220525095
"O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1
",4.1552,0.632958840073,2.800319304657778
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CC[NH+]1CCC[C@H](N(C)C)C1
",-2.5326,0.60005072482,6.118773440759496
"CN(C)C(=O)Cc1ccccc1NC(=O)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",2.4931,0.7631690624519999,3.1522053953271345
"C[C@@H](NC(=O)[C@@]1(C)CCCS1)C(C)(C)C
",2.8229,0.783352169239,3.983424086877295
"Cc1ccc(CC(=O)N2CCc3cc(Br)sc3C2)o1
",3.53942,0.818176369874,2.6767130460886204
"Cc1cc(F)c([C@H](Br)[C@]2(C)CCCO2)cc1F
",4.27832,0.710846558667,3.830551195398885
"Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CC[C@@H](C)[C@H](O)C2)c1
",3.11502,0.915481623778,3.2342206046388537
"Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCC(N2CCOCC2)CC1
",2.95886,0.896329016032,2.5158874003994605
"CC1(C)c2ccccc2C(C)(C)[C@@H](O)[C@H]1O
",1.9772,0.7053322979559999,3.2617229599052266
"COCC[C@@H](C)C(=O)NCCc1c(Cl)cccc1Cl
",3.3247,0.823832682688,2.5638576357456504
"CCSc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3
",2.2378,0.556835751439,4.206680929854431
"C[C@H]([NH2+]C(C)(C)CNC(=O)N[C@H]1CCC[C@@H]1CO)c1ccccc1
",1.5498,0.6160823695709999,4.015658234003247
"Cc1csc(COc2cccc(C[NH2+]C(C)C)c2)n1
",2.50232,0.879800167363,3.0526309948065684
"O=S(=O)(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(Cl)ccc1Cl
",4.1781,0.671795665737,2.083639368044775
"COc1cccc(NC(=O)COc2cccc(NC(C)=O)c2)c1
",2.6711,0.855815716231,1.6374865185359615
"CCC[C@H](C)N1CC2(CCN(C(=O)c3ccnc(OC)c3)CC2)OC1=O
",2.7058,0.8025876861929999,3.5803740928408407
"CC(C)CCN1N[C@H](C2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2)c2ccccc2C1=O
",4.0574,0.765099694147,4.3306839632444865
"CCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1F)N(C(C)=O)c1ccccc1-2
",4.3729,0.56794419726,3.1585203376563453
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1CCC[C@](C)([NH3+])CO
",-1.099,0.625786114196,5.799116264477438
"COc1cccc(CN2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c1OC
",3.4543,0.7645283191869999,1.9932253545505711
"C[C@@H](Cc1ccsc1)[NH2+][C@@H](C)C[C@@H]1CCCC[NH2+]1
",1.137,0.785584163436,5.47901062108507
"O[C@@H](C[NH+]1CCCC[C@H]1Cn1cccn1)c1ccc(F)cc1
",1.1932,0.88204856862,4.412350652871627
"CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1
",3.3084,0.590397148106,3.3666337284242545
"CC[NH+](CCC(=O)Nc1sc2c(c1C#N)CCC2)Cc1cccs1
",2.60358,0.795121486163,3.881947915043156
"NC(=O)NCc1ccc(C(=O)NCc2c(O)ccc3c2CCCC3)cc1
",2.3693,0.6635782453719999,2.222258387592559
"NNc1cc(CSc2ncn[nH]2)ccc1[N+](=O)[O-]
",1.2908,0.325922585494,2.6220923490688364
"Cc1onc(-c2cnn(C)c2C)c1C(=O)[O-]
",0.05544,0.733573907043,3.0571964181032514
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N(C)C)CC2)c(C)c1
",3.49316,0.667201795277,2.8687284034810325
"Cc1sc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)nc1-c1ccc2c(c1)OCCO2
",3.08512,0.8411302782060001,2.9452186973736474
"Cc1ccsc1/C=C(/C#N)C(N)=O
",1.4488,0.574610498325,2.7183320577011334
"Cc1nc2n(n1)C[C@H]([NH2+]Cc1c[nH]nc1-c1cc3ccccc3o1)CC2
",1.80122,0.592023715482,4.300440452490911
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccccc1CC(=O)[O-]
",-1.1107,0.759194134396,4.291560521176996
"CNC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(OC)cc2)c1
",2.4608,0.853383868669,2.136792820948413
"COc1cc(OC)c2[nH]c(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)cc2c1
",3.0978,0.591584356784,2.82755122130461
"Cc1ccc(CN(C(=O)OCCO)C(C)C)o1
",1.92732,0.86014368235,2.416323772476007
"COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)cc1OC
",2.4157,0.828525802115,2.9904402215685675
"C[C@@H](CC[NH+]1CCN(c2ccccc2)CC1)NC(=O)C1CCC1
",1.0864,0.835094516522,3.6398841026344506
"CC[NH+](Cc1cccc(O)c1)Cc1ccccn1
",1.3922,0.841360381798,3.7034927572663014
"O=C([O-])c1sccc1NS(=O)(=O)N1CCCC1
",-0.1359,0.8542517582379999,2.874426974639245
"CCCCN(C)C(=O)Cn1c(CO)nc2cc(C)c(C)cc21
",2.40394,0.891477399693,2.3336518187252193
"CCC(CC)C(=O)O[C@@H](C)c1ccc([N+](=O)[O-])cc1
",3.6352,0.435436186297,2.666973733900889
"CCc1nn(C)c(CC)c1CN1CCC[C@@H](c2nnc3n2CCC3)C1
",2.4622,0.837000430646,3.3042408455575405
"Cc1ccc(Cl)cc1-n1c(C)c(C)c2c(=O)n(CCC(=O)N3CCCCCC3)cnc21
",4.55856,0.570853233751,2.4903010510825023
"Cc1cn2c([nH+]1)CC[C@@H](NC(=O)C[C@H]1OCCc3sccc31)C2
",1.80722,0.938311002579,4.50084222210347
"CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1
",1.7262,0.776830203555,2.0142650476991086
"CC(C)n1ccc(C[C@@H](C(=O)[O-])c2cccc(Cl)c2)n1
",2.1936,0.850862937144,3.2286697754017046
"CC(C)[C@H](O)c1ccn(Cc2ccnc(C#N)c2)c1
",2.49248,0.911641244243,3.3018547720636158
"Cc1cc2nc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)sc2cc1C
",3.09674,0.689194514789,3.3263501656467342
"CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1C[NH3+]
",-1.0855,0.681667032263,4.271008118079524
"NC(=O)c1cccc(CNC(=O)CSc2nc3ccccc3o2)c1
",2.3352,0.671433144536,2.0313197605117583
"C=CCN(CC(=O)[O-])C(=O)[C@@H]1Oc2ccccc2O[C@H]1C
",-0.0206,0.732845393505,3.7203014320068735
"COCCCNC(=O)N1CCC[C@H]1c1ccccc1Cl
",3.2230000000000003,0.83462483257,2.440589716513226
"Cc1c(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)cnn1-c1ccncc1
",2.19512,0.775931724407,2.9571698918982388
"Cc1ccc(O)c(CNc2ccc[nH+]c2N2CCC(O)CC2)c1
",2.08792,0.8114380352509999,3.2434041086381686
"CCNC(=O)Nc1cccc(OCC(F)(F)F)c1
",2.7691,0.8711653183220001,1.921336619084537
"Cc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C
",0.78074,0.7160568476000001,2.8046893647235365
"C[C@@H](CCO)N(Cc1ccccc1)Cc1nccs1
",2.9162,0.8372144213689999,2.821919007450868
"CCOCc1ccc2c(c1)C(O)=C([O-])C(=C1C=CC(=[N+]3CC[NH+](C)CC3)C=C1)O2
",0.5643,0.7485707588220001,4.467616172679705
"O=C1c2cccc3cccc(c23)C(=O)N1CCS(=O)(=O)OCC(F)(F)F
",2.3445,0.581819450728,2.5367571167659357
"O=C1N=C(N2CCOCC2)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
",2.4535,0.474945447824,2.592634810678982
"O=C(NCc1ccncc1)[C@@H]1COCCO1
",0.1132,0.809344741647,2.682707847413353
"CN(Cc1[nH+]ccn1CC(F)(F)F)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",1.262,0.820374299032,4.714905589927672
"C/C(=C\c1ccccc1OC(F)(F)F)CCl
",4.2273,0.700601192439,2.4686930191765963
"C[C@@H](NC[C@H]1C[NH+]2CCN1CC2)c1ccc2c(c1)OCCO2
",-0.3089,0.828603116238,5.0178456483631
"Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)Nc1cccnc1
",3.5822199999999995,0.6852991939849999,1.9562889173036095
"CCC[C@H]1CC[C@@H]([NH2+]C)[C@H](Sc2cccc(F)c2)C1
",3.4484,0.856366358345,4.213914059722208
"Cc1ccc2c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)coc2c1
",3.43852,0.506383150186,2.2737919510021225
"COc1nc2ccccc2cc1CN1CCNC(=O)C[C@@H]1c1ccccc1
",3.3066,0.761048667032,2.7969038136726674
"CCOc1ccc(Oc2ccc(C[NH2+]C)cc2F)cc1
",2.7099,0.8760491595909999,2.5946558763630967
"O=c1[nH]c2cc3c(cc2cc1CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3
",4.4763,0.546961945289,2.5422904381106712
"COc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Br)=C2)cc1
",2.2426,0.78088963633,2.5052346765103177
"CC(C)CCNC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
",2.3644,0.668058959255,2.4371603274723874
"CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O
",4.40878,0.357232757351,2.6650408981725353
"C[C@H](NC(=O)C(=O)Nc1ccc2ccccc2c1)c1ccc(Cl)s1
",4.3706,0.653988587209,2.519120716538336
"Cn1cccc1C(=O)c1cc2ccccc2[nH]1
",2.7374,0.664210250774,2.2530854201451103
"C[C@@H](OCCC1CC[NH2+]CC1)c1cnccn1
",0.9177,0.8391370974500001,4.3442050373753
"Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1
",3.75042,0.6740803974940001,2.5365420309021225
"O=C(Nc1ccccc1Cl)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
",2.5519,0.672748616929,2.2141691676263804
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(F)cc1C
",2.26862,0.816365235649,3.4800990856888765
"CCC[C@@H]([NH2+]C)c1ccc(-c2ccn(C)n2)s1
",2.1830000000000003,0.869654463366,4.0012456142983766
"C#Cc1cccc(NC(=O)C[NH+](C)CC(=O)NCc2ccco2)c1
",0.0305,0.646271517883,3.6391096305654846
"O=C(Cc1ccc(F)cc1)n1nnc2ccccc21
",2.4533,0.705984613373,1.9694780344336085
"C[NH+](C1CCC(C)(C)CC1)[C@@H](CC#N)c1ccccc1
",3.12488,0.8833551765629999,4.270155115113168
"COc1cccc(OC)c1OCC(=O)N1CCC[C@@H]1c1nc(C)ncc1-c1ccncc1C
",3.91514,0.523451210946,3.0764806138624863
"Cc1nc(CNC(=O)c2cc3cc(F)ccc3o2)c(C)s1
",3.57524,0.7847616463060001,2.450990426168804
"COc1ccccc1NC(=O)N(CC[NH+]1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
",1.9782,0.498544619059,3.3869894840314085
"O=C(NC[C@@H]1CCCN(C(=O)c2ccc3ncsc3c2)C1)c1cccs1
",3.64,0.7262537492219999,2.7738888356866624
"Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCO[C@@H](C)C1
",1.83422,0.809951365012,2.5857072579191875
"CCc1nc(CN/C(NCc2ccccn2)=[NH+]\C)cs1
",0.0463,0.552585949402,3.2099563789458143
"COc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3
",2.64208,0.911267955804,2.872653600661886
"CCCN(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@H]1CCS(=O)(=O)C1
",4.228,0.676406416879,2.975990878911226
"CC(=O)c1ccc(OC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1
",4.26212,0.39885937767,1.9267656379513818
"COC(=O)c1cc(CN2CCc3c(cccc3[N+](=O)[O-])C2)c[nH]1
",2.2678,0.532068528688,2.600069003743064
"C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1
",2.3293,0.7658198594410001,2.8180302575423166
"CC(C)c1n[nH]c(S[C@@H](C)C(=O)N(C)c2ccccc2)n1
",3.0717,0.8520696393889999,2.990759688699008
"COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
",-0.6638,0.402178257451,4.924766711144122
"CNC(=O)[C@H]1CCC[NH+](Cc2ccc(OC(F)F)c(Cl)c2)C1
",1.4823,0.865382694216,4.2485517779713575
"C[C@H]1C[C@@H](NC(=O)CCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1
",-0.3221,0.650052085968,4.1773089802719054
"Cc1noc(C)c1S(=O)(=O)Oc1ccc(F)c(Cl)c1
",2.85164,0.8095966283939999,2.3266724729362807
"CCOC(=O)c1ccn(-c2ccc(NC(=O)N[C@@H](C)C(C)C)cc2)n1
",3.215,0.776018951477,2.6091402602732594
"COc1ccc2c(c1)[C@](CO)([NH2+]C1CCCCCC1)CC2
",2.1152,0.837664737789,3.8149645980350084
"O=C(NNC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccncc1
",1.7016,0.392121276012,2.2976987278154386
"CC[NH+](CC)CC[C@H](O)Cc1ccc(Br)cc1F
",1.8064,0.7926218686319999,3.977876738669515
"C[C@@H]1CCCN(C(=O)Nc2ccccc2SCC(N)=O)CC1
",2.9179,0.830065351974,2.5027497531681515
"CC(C)n1ncc2cc(/C=C/C(=O)N3CCCC[C@@H]3C)c(=O)[nH]c21
",2.7197,0.876506803142,3.371743682027631
"Cc1nc(CN2CCN(Cc3nnc(-c4ccco4)o3)CC2)cs1
",2.41232,0.7030672968189999,2.416574082429888
"C[C@H](NCc1cnc(-c2cccnc2)s1)[C@H](O)c1ccc(Cl)cc1
",4.0702,0.670472797311,3.0772595580165736
"CCN(CC)C(=O)c1cnc([C@@H]2CCN(C(=O)c3cccc(-n4cccn4)c3)C2)nc1C
",3.08242,0.590407264065,3.040941567330512
"COCCNC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-0.3692,0.53814709913,3.309014701757601
"Nc1cncc(C2CCCCC2)n1
",2.1065,0.717182951455,2.5175518957578142
"CCn1cc(CN2C[C@@H](c3cccnc3)[C@@]3(COCCC(=O)N3)C2)c2ccc(F)cc21
",3.07,0.693815049652,4.288033127210519
"Cn1nnnc1Sc1cnc2ccccc2n1
",1.3045,0.684174753541,2.3987124279944023
"Cc1ccccc1C[C@@H](C)NC(=O)CCl
",2.2810200000000003,0.784648806751,2.3531754017307804
"Cc1nc(CC(C)C)sc1/C([O-])=N/S(=O)(=O)C[C@@H]1CCCCO1
",1.65582,0.573549524732,3.780603283453632
"CNC(=O)c1cc(NC(=O)N[C@@H](C)CC(C)(C)c2ccccc2)ccc1Cl
",4.5775,0.648676811875,2.59897560240395
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
",2.9082,0.634040210053,2.558423814334548
"COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OC(C)C
",4.0286,0.533644926719,2.285936716393019
"Cc1ccc(C[NH2+]C[C@@H]2CC[C@H](C[NH3+])O2)s1
",-0.09058,0.7675621890180001,5.115452486899972
"CCC[C@H](C)N1CC2(CCN(C(=O)C3CCOCC3)CC2)OC1=O
",2.415,0.789828141713,3.633390755783487
"CC(C)[C@H]1C[C@@]2(CCO1)C[NH+]=C(N)N2C[C@@H]1CCCO1
",-0.5499,0.758684059335,5.180603145801336
"C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O
",2.6497,0.647800912394,3.1932292865258542
"Cc1ccc(NC(=O)CNc2ccc(C(=O)N3CCCC3)cc2)c(C)c1
",3.59004,0.84378108999,1.8044600507942208
"C[NH+](C)CC(=O)Nc1ccc(NC(=O)[C@H]2CSc3ccccc32)cc1
",1.5976,0.76927532992,3.4476500817438893
"O=C(CN(C1CCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1
",0.7879999999999999,0.7617253179979999,3.178484172254649
"C#CCNCC(=O)N1CCN(Cc2ccsc2)CC1
",0.6151,0.644540597437,2.476058454014028
"O=C(NCCc1ccccn1)c1ccc(COc2ccc3ccccc3c2)o1
",4.3793,0.500713514988,2.0715808532817555
"C[C@@H]1CC(C(=O)Nc2ccc(CC(N)=O)cc2)C[C@@H](C)O1
",1.8565,0.893462404602,2.8972502383729233
"Clc1ccc(OCC2=NN3C(=NN[C@@H]3[C@@H]3C=C(c4ccccc4)N=N3)S2)cc1
",4.1569,0.771730594245,4.034592859353281
"N#Cc1c(N)nc2c(c1-c1ccc(OCCn3cc[nH+]c3)cc1)COCC2
",1.96978,0.751859218196,3.5276412490824223
"COc1cc(OC)c(OC)cc1C[NH+]1CCC[C@H](C)[C@H]1C
",1.9157,0.905584701826,4.223080266249667
"CCCN(C(=O)C1CCN(S(=O)(=O)CC)CC1)[C@H]1CCCC[C@@H]1O
",1.5902,0.787118676387,3.230168527308152
"COc1c(CNc2cnn(CC(F)F)c2)c(C)nn1C
",1.81082,0.8852870254719999,2.8498528583284997
"C[C@@H](C(=O)NCc1ccnc(OCc2ccccc2)c1)c1ccsc1
",4.142,0.668417204779,2.6831420837029563
"CCn1c([C@@H]2CCC[NH2+]C2)nn(C/C=C/c2ccccc2)c1=O
",1.2189,0.913057205649,3.8547948530780394
"Cc1ccc(C(=O)N2CC[C@H](C)C[C@H]2C)s1
",3.31712,0.7204301396889999,2.991054478386745
"CNc1cc(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)ccn1
",0.7163,0.869774921973,3.2041532518094566
"C[C@@H](CNC(=O)NC[C@@H](O)c1ccco1)c1ccsc1
",2.4774,0.765309772966,3.2587249820882978
"N#Cc1ccc(Cl)c(NC(=O)NCCOCc2ccccc2)c1
",3.54998,0.7768519118639999,1.9465292834633436
"CCc1cc(N2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)nc(N2CCCCC2)n1
",0.0085,0.691605546367,4.3651515041890345
"COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@@H]2CCCC[C@H]2C)cc1OC
",4.5056,0.523508650549,3.0880769579609537
"CCN(C1CCN(C(=O)[C@H](c2ccccc2)N2CCCC2)CC1)S(C)(=O)=O
",2.096,0.745625188152,2.8173808546197296
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2ccc3ccccc3n2)C1
",1.6216,0.918786173535,3.7713517200681914
"COc1ccc(Nc2cc(C)nc3nc(C)ccc23)cc1
",3.99884,0.7591424893800001,2.0358297742783233
"CC(C)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1N
",1.0314,0.709923279144,3.7427608046035807
"O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1c(F)cccc1F
",4.3524,0.6150902229649999,1.8590813518681149
"CC(C)[C@@H](NC(=O)C(=O)Nc1ccccc1OC(C)(C)C)c1ccccn1
",3.7109,0.765424017841,2.804620924649271
"COc1ccc2[nH]c(=O)c(CNc3ccc(C)cc3C)cc2c1
",3.76564,0.7485170163179999,1.99501764279632
"Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC2(CC1)C[NH2+][C@@H](C(=O)[O-])C2
",-1.68986,0.732127551066,4.635977513761967
"O=c1/c(=C/c2c[nH]nc2-c2ccccc2)sc2nc(-c3ccccc3)nn12
",2.7558,0.526208086232,2.6213780772226367
"CCCc1nc(C)c(C(=O)NNc2cc(C#N)cc(Cl)n2)s1
",3.0810000000000004,0.6390476587730001,2.7614431554213112
"Cn1ccnc1[C@H](O)C1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1
",2.2461,0.896948378849,4.017549471931165
"Cc1ccc(Cl)cc1-c1ccc(/C=C2\SC(=S)N=C2[O-])o1
",4.03982,0.749457394262,3.0643398394673707
"Cc1csc2nc(CNc3ccc(F)c(F)c3F)cc(=O)n12
",3.09382,0.7435086247980001,2.5658310494944487
"[NH3+]CCN1C(=O)S/C(=C/c2cccc(C3CC3)c2)C1=O
",1.8422,0.865942342625,2.8584361250617665
"CC(C)(C)C(=O)N1CCC([NH2+]CC2(O)CCCCCC2)CC1
",1.6722,0.785507230503,3.444065349620553
"CCn1c(Cn2cc[nH+]c2C)nnc1C1CCN(CC[NH3+])CC1
",-0.30838000000000004,0.8209685544509999,3.9711474652815264
"COCCNC(=O)CNC(=O)c1ccncc1Cl
",0.2274,0.743754656833,1.9989840413765307
"CC(C)CCC1CCN(C(=O)Nc2ccnn2Cc2ccccn2)CC1
",4.0065,0.8213278875059999,2.4434017971559694
"COc1ccccc1C(=O)NCCNc1cc(-n2cccn2)nc(C)n1
",1.82122,0.634451140879,2.314366720232892
"CC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(Cl)cc1)C2=O
",4.2324199999999985,0.748756886797,2.368608234529628
"CC(C)OC(=O)CSc1ccc2nnc(-c3ccccc3F)n2n1
",2.9741,0.517365374694,2.4364726229945437
"Cc1ncc(S(C)(=O)=O)c(N[C@H](CO)Cc2c[nH]c3ccccc23)n1
",1.6853200000000002,0.622236939842,3.0606002411619335
"CCn1nccc1C(=O)N1CCC[C@H]1c1c(C)noc1C
",2.4851400000000003,0.869265001321,3.0777698986527016
"CCSCCC(=O)Nc1cc(N2CCCC2=O)ccc1Cl
",3.5485,0.793940563974,2.2003562671075283
"CC1(C)CN=C(N(C(=O)Nc2ccccc2)c2ccc(F)c(F)c2)S1
",4.8847,0.792278860346,2.746488379033785
"Cc1ccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
",3.92162,0.699888374218,2.5959174387397383
"O=C([O-])C[C@H](C(=O)OC[C@H]1CCCO1)[NH+]1CCOCC1
",-2.8677,0.5527916899549999,4.928437532695585
"CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
",2.4759,0.7438218445899999,2.5346264281061157
"CC(C)CN1C(=O)N=C(N)[C@@H]1c1cnn(C)c1
",0.91,0.858285239605,3.6272656393819895
"O=C(CSc1nnc(C2CC2)n1C[C@@H]1CCCO1)Nc1ccc(Cl)cc1
",3.7187,0.706506867014,2.6545030219214816
"Cc1cc(O[C@@H](C)C(=O)N2CC[C@@H](C(N)=O)C2)ccc1Cl
",1.74952,0.927449443549,2.7727094872909728
"CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12
",2.31242,0.64694387168,3.43770471818614
"C[C@]12C=C[C@](CNC(=O)OCc3ccccc3)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
",3.9272,0.551767814928,4.770270797224719
"CCN(CC)c1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
",3.7855,0.326395953711,2.3614638160890333
"C[C@H]1CCC[C@@](O)(C[NH2+]CC(C)(C)C(=O)[O-])C1
",-0.7329,0.697836273287,4.8636744729908585
"CCC[NH2+][C@@H](c1cnc2ccccc2c1)[C@H](C)OC
",2.2842,0.865735847503,3.976668116726101
"COc1cccc2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)c(=O)oc12
",1.203,0.7735190212899999,2.322043500299559
"COc1ccc2c(c1)[C@H]([NH2+]Cc1cscc1C)CC2
",2.81602,0.905250001805,3.918813832625695
"CC[C@H]1CCC[NH+](C(C)(C)CNC(=O)c2ccc(Br)cc2F)C1
",2.8015,0.7968938460580001,4.141309861926333
"CC(C)(C)C(=O)COC(=O)c1ccccc1F
",2.5977,0.758010671339,1.8682050433790172
"N#C/C(=C\c1c(C2CC2)nc2sccn12)C(=O)Nc1ccncc1
",3.21388,0.577077345887,2.880518422719117
"COc1ccc(C(=O)N2CCC[C@@H]2C(=O)NC2CCCCC2)c(OC)c1
",2.7573,0.871876047089,2.4593741404246003
"CCc1nnc(NC(=O)NCC2(c3ccc(F)cc3F)CC2)s1
",3.232,0.865648372793,2.534673186435372
"CCOc1ccc([C@@H](C)NC(=O)CN2[C@@H](C)COC[C@@H]2C)cc1OC
",2.3803,0.818577559289,3.2513202542695403
"Cc1cc(SCc2c(Cl)cccc2Cl)n2ncnc2n1
",4.03182,0.519120944024,2.546009722516944
"CCCc1cc(NC(=O)C(=O)N[C@@H](C)Cc2ccc(C)s2)n(C)n1
",2.42842,0.7872850469429999,3.081080630154132
"CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Cl)cc1
",3.7618,0.7274733831579999,2.0927572292135306
"CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C/Nc1cccc(C)c1
",3.2929,0.665674807926,2.5001772239209856
"CCCCCC(=O)N1CCC[C@H](C(=O)[O-])C1
",0.5552,0.655782558582,2.881785812001956
"Cc1cc(C)cc(N(C)c2nc3ccc(N)cc3[nH]2)c1
",3.52984,0.681312868256,2.4812718393474817
"CC(C)[C@H]1C[NH+](C)CCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1
",0.2792,0.7639537770020001,3.9888698965577127
"CS(=O)(=O)CCSCc1cc(F)cc(/C=C/C(=O)[O-])c1
",0.8666,0.559393492404,3.0061106671863085
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)C1
",1.4506,0.685060657544,3.7281177396280003
"CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+]4CCC[C@@H]4C3)cc2c1
",0.7083,0.567922935755,4.701230175349811
"Cc1cc(C)n(-c2ccc(N3CCC[C@H](C(=O)N=c4[nH]c5ccccc5[nH]4)C3)nn2)n1
",2.43244,0.5332189173399999,3.3784252360602185
"COCCCC(=O)N1CCC(/C(N)=N/O)CC1
",0.398,0.2455942873,2.289135321611424
"O=C(N[C@@H]1CCCOc2ccccc21)N1CC[C@@H](Nc2ccccc2)C1
",3.7963,0.857616772894,2.8540519260685078
"CCCC[NH2+]CCC(=O)NCC
",-0.1239,0.534042042178,3.702061841128117
"CC(C)[C@H]([NH3+])c1nc([O-])c(-c2ccc(Br)cc2)c(=O)[nH]1
",1.212,0.891036688206,3.8975393791313095
"C[C@@H]1CC(C)(C)C[C@@]2(C[NH+]=C(N)N2)C1
",-0.4301,0.5109655469359999,5.489987175292161
"COc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cc1NC(C)=O
",3.5263,0.663015591921,2.0865905768359827
"O=C([O-])CCn1cc(/C=C\C(=O)c2ccc(F)cc2)c(-c2cccc(Cl)c2)n1
",3.3787,0.443430956094,2.6296969312254674
"C[C@@H]1CCC[C@@H](NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[C@@H]1C
",2.4011,0.845350042375,3.138623180599817
"COc1cc(C(=O)N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)ccc1OC(C)C
",4.5637,0.531523632967,2.975323380531524
"c1nnc2n1-c1nonc1-n1cnnc1-2
",-0.7886,0.384894020199,3.5839485034193017
"O=C(OCc1cc2c(cc1Br)OCCO2)C1=Cc2ccccc2OC1
",3.7395,0.710369854787,2.5392484964506146
"[NH3+]C[C@@H]1CCC[C@H]1Oc1nc2cc([N+](=O)[O-])ccc2[nH]1
",1.2605,0.654830804251,3.9759654679182574
"Cc1cc(C(=O)NCc2ccc(C[NH+](C)C)cc2)c(C)s1
",1.93944,0.874429026836,2.9470359281244765
"C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC)c2)SC1=S
",5.3252,0.268995211273,2.4500432023059417
"Cn1cc(C[NH+](CCc2ccccn2)Cc2ccc(F)cc2)c(=O)n(C)c1=O
",0.4459,0.6579074918760001,3.7063242475197047
"Cc1ccc(CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)cn1
",2.90472,0.932810245365,2.5633325304277723
"CC[NH2+]C[C@H]1CCN(c2ccc(OCC(C)C)cc2)C1
",2.131,0.83012456435,3.3562504452581647
"COc1cccc(OC)c1C(=O)Nc1cc2c(cc1Sc1ccccc1)n(C)c(=O)n2C
",4.2977,0.455598294651,2.4334602039343984
"CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",3.237,0.554428422632,4.077786502638396
"C[C@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1ccccc1N(C)C
",0.2646,0.693832794439,4.070960281822295
"C[C@@H](Cn1cncn1)NC(=O)c1ccc2c(c1O)OC(C)(C)C2
",1.5157,0.900882989657,3.183705584277808
"C[C@H](NC(=O)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1)c1ccncc1
",2.7114,0.620835210892,2.9114381452091522
"C[C@@H]1CN(Cc2ccccc2NC(=O)NCC(C)(C)C(N)=O)C[C@@H](C)O1
",1.9288,0.724468456621,3.1173811292596834
"C/[NH+]=C(/NCCN1c2ccccc2C[C@H]1C)NC(C)C
",0.0916,0.553412116119,3.603586174003104
"CCOC(=O)C1CC[NH+](Cc2cccc(OCC)c2O)CC1
",1.1489,0.7839286911869999,3.418921620214052
"C[C@@H]1CN(c2cc(C(=O)[O-])c(F)cc2F)S(=O)(=O)C1
",0.1142,0.795097800482,3.868830475982337
"CCO[C@H](CCNC(=O)c1cc2ccccc2[nH]1)C(C)C
",3.3489,0.805362308547,2.816230133333274
"CCCCN1CC[NH+]=C1[C@](O)(c1c[nH]c2ccccc12)C(F)(F)F
",1.5126,0.780285383891,3.925329445517872
"Cc1ccc(C(C)C)c2c1[C@@H]([NH2+][C@H]1CCc3n[nH]cc3C1)CCO2
",2.78602,0.905637309085,4.74365019346808
"CC[NH2+]C[C@@]1(c2ccc(Br)cc2)CC[C@@H]1C
",2.7001,0.870805513797,4.190688674190943
"C[C@@H](NC(=O)COC(=O)Cc1nc2ncccn2n1)c1ccc(Cl)cc1Cl
",2.3942,0.629597499113,2.9688249841743843
"CC(=O)NCCOc1ccc(C(=O)N[C@H]2C[NH+](C)C[C@@H]2C2CC2)cc1
",-0.1456,0.620817047163,3.942942432960415
"O=C1c2ccccc2S(=O)(=O)N1CS(=O)(=O)[N-]c1cccnc1
",1.2188,0.826560171472,3.4480325614353724
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cn3cccn3)cc2)s1
",3.2952,0.484374177072,3.4222352926778012
"CC(C)N(C(=O)c1cc(C2CC2)nc2ccccc12)C1CCOCC1
",4.1418,0.808895494129,2.4259944647790253
"Cc1cc(N(C)Cc2cccs2)c([C@@H](C)[NH3+])cc1F
",3.13492,0.903308568001,3.47756266533145
"C[C@@H](c1ccco1)N(C(=O)N[C@@H]1CCOc2ccccc21)C1CC1
",4.0384,0.8890169074050001,3.2831759459764416
"CC(=O)N1CCCC[C@@H]1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1
",1.79732,0.893252214865,2.7105647079627406
"CC(C)(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1
",3.7478,0.814430469102,1.9620525786082224
"Cc1ccc2c(c1)=C(CCNC(=O)CN1C(=O)CCN3NC(c4cccc(Cl)c4)=C[C@@H]31)C[NH+]=2
",-0.56108,0.557174667152,4.30574314465756
"Cc1cncc(NC(=O)/C=C/c2cccc(C#N)c2)c1
",2.9136,0.8583358736679999,2.2265886698853645
"COC(=O)Nc1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1
",4.4625,0.725776128426,2.4954954881239626
"COc1ccc([C@H](C)N[C@@H](C)C(=O)Nc2ccccc2)c(F)c1
",3.5121,0.8376663335060001,2.5477309814318296
"Cc1ccc2oc(-c3nc([C@@H]4CCOC4)no3)cc2n1
",2.6901200000000003,0.7099702376100001,3.128079622503756
"CCC(=O)N(C1CC1)[C@H]1NN=C(S[C@@H]2C(=O)[NH+]=c3ccccc3=C2C)S1
",-0.5086,0.754479218794,5.015125304744625
"C[C@@H](NC(=O)[C@@H]1CSCN1C(=O)C1CCC1)c1ccc(Cl)s1
",3.2803,0.882936489507,3.2576143252601355
"O=C(CCC1CCCCC1)NCc1nc2ccccc2s1
",4.273,0.859180819226,2.029540642764676
"C[C@H](NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1)[C@H](C)c1ccccc1
",3.2637,0.768124031197,3.1584106313023783
"C[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1ccc(Br)cc1
",4.4214,0.695291348811,2.3216120759669128
"Cc1ccc(C)c2[nH]c(=O)c(C[NH2+]Cc3ccccc3)cc12
",2.4085400000000003,0.762444794137,2.9639783022417032
"CSC[C@@H](C)NC(=O)NCCC(=O)Nc1ccc(C)cc1Cl
",3.02772,0.704520461663,2.6384218127215
"Cc1cc(C)nc(N2CCC[C@]3(CCC(=O)N(CCO)C3)C2)n1
",1.29474,0.919781526888,3.5771899384811903
"CCN(CC)C(=O)/C=C/c1ccc(N(C)C)cc1
",2.6342,0.7431888697579999,2.067600041376531
"COCCCN1CC2(CCN(c3cc[nH+]cc3F)CC2)CC1=O
",1.4952,0.779401367013,3.991419067669416
"CCc1nc(C)c([C@@H](C)OC(=O)c2cnn(C(C)C)c2C)s1
",4.01774,0.752687478522,3.3102136510526607
"CC[NH2+]Cc1ccccc1N(C)[C@H]1CCSC1
",1.7116,0.8661603981649999,3.9621322901225517
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccccc1
",3.0821,0.8301629815129999,1.664671843979752
"Cc1oc(-c2ccccc2)cc1C(=O)NC1CCCCC1
",4.31752,0.87344391956,1.9196796860059404
"Cc1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)n2N)cc1
",2.4630400000000003,0.535269081855,2.208768550596353
"CCc1ccc(O)c(C(=O)N2CCC[C@@H]3CCC[C@H]32)c1
",3.3593,0.880348681541,2.832637532695585
"CCCC(=O)Nc1ccc(C(=O)NN=C2CCCCCCC2)cc1
",4.2553,0.7604690788320001,2.0714073859298185
"COc1cc2c(cc1OC)[C@]1(C)SCC(=O)N1CC2
",2.008,0.8340681072920001,3.2994486762726134
"O=C(OCn1nnc2ccccc2c1=O)c1occc1-c1ccccc1
",2.866,0.523634012022,2.285227465172161
"N[C@@H](c1cccc(C(F)(F)F)c1Cl)C(F)(F)F
",3.9209,0.7478327444699999,3.018960350434332
"O=C(CC1(O)CCCCC1)NNC(=O)c1cc(-c2cccs2)n[nH]1
",1.9845,0.6371568167,2.7066167504783127
"O=C1N=C([O-])/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1Cc1ccco1
",3.4976,0.615227224353,2.9817394677395868
"CCC[NH2+][C@H]1CC[C@H](n2nc(CC)nc2CC)C1
",1.4699,0.840288312766,4.648978792255338
"O=C(NCc1ccncc1)[C@H]1CCCN(c2nc3c(F)cccc3s2)C1
",3.3632,0.750560027949,2.702612115038889
"C[C@H]1C[C@@H]([NH2+][C@@H](c2cccs2)C2CCCC2)CS1
",3.4368,0.876131067574,4.680985283360385
"CCc1nnc(NC(=O)COc2ccc3ccc(=O)oc3c2)s1
",2.2244,0.722374922315,2.2651166960507574
"O=C1NC(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1/C=N/c1ccccc1O
",2.1328,0.662207778932,2.984191230172925
"Cc1ccc(/C=C/CC(=O)NCc2cccc(-n3ccnc3)c2)cc1
",3.90042,0.7199776198010001,2.275073364733018
"COc1nc2ccccc2nc1N1CC[NH2+]C[C@@H]1C(=O)[O-]
",-1.8597,0.7556721491399999,4.153010537505375
"CC[C@@H]1CCC[C@@H](NC(=O)N2CCC(CC(N)=O)CC2)C1
",2.2522,0.836268451948,3.0058211595616116
"CC[C@H](NC(=O)Nc1ncnn1C)[C@@H](O)c1ccc(C(F)(F)F)cc1
",2.4676,0.7659957015019999,3.3972754621685737
"COc1ccc(CC[C@H](O)C(C)(C)[NH+](C)C)cc1
",0.9118,0.800871318065,3.4027309969112736
"C[C@H]1CCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2F)[C@H](C)C1
",3.6259,0.819945980632,3.1346741217137453
"O=[N+]([O-])c1cc2c(c(COc3cccc(-n4ccnc4)c3)c1)OCOC2
",3.2260000000000004,0.50873438024,2.6082600562652796
"C=C(C)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S
",3.77232,0.465543572618,2.253068470151737
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3ccccc3s2)C1
",2.8764,0.642970783411,3.5845347009431614
"C[NH+]1CCN(C(C)(C)C(=O)NCC2(c3ccc(F)cc3)CCC2)CC1
",0.9725,0.8440937107350001,3.5607509017284817
"COc1cc(C)c(C[NH+](C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1OC
",2.03632,0.8717120521080001,3.879363754240336
"C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1
",3.0414,0.6531439132810001,2.4799417911522514
"COc1cc(C[NH+]2CCC[C@@H]2C[C@H](C)O)c([N+](=O)[O-])cc1OC
",0.9302,0.5837692722860001,4.491266793933431
"O=C(/C=C/c1ccccc1Cl)NCC1(O)CCOCC1
",2.0109,0.8397582668000001,2.428327131423828
"Cc1ccc(NC(=O)N(C)C[C@@H](O)C2CC2)cc1OCC1CCOCC1
",3.0350200000000003,0.773387532192,2.976822339097456
"CCC(CC)[NH2+]C1CC(Cl)C1
",1.5082,0.631936225132,4.564196092265401
"CCOC(=O)C1(C)CCN(C(=O)c2ccc(Cl)cc2C)CC1
",3.45382,0.783278052261,2.210176434109833
"NC(=O)C[C@H](NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1)C(=O)[O-]
",-2.645,0.5575896172339999,3.4766115115824707
"O=C(CCCc1cc(F)ccc1F)Nc1cccc(-c2noc([O-])n2)c1
",3.0498,0.722856894156,2.544840092374264
"Cn1cc(CN(Cc2ccccc2)C(=S)Nc2cc(F)cc(F)c2)c2ccccc21
",5.8557,0.401933083258,2.2833284155646663
"NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1
",1.9174,0.905324652115,1.6353420289202347
"CC(C)CC(=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1
",3.4191,0.8530353423170001,2.0853936191276805
"Cc1csc(C[NH+](C[C@@H](C)O)C2CCCCC2)n1
",1.54992,0.858779625836,4.5597851270969665
"CC1CCC(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1
",3.7753,0.887018539288,2.1116065185359645
"COc1cc(N2CC[C@H](C)[C@@H](O)C2)c([N+](=O)[O-])cc1OC
",1.8191,0.678213182208,3.0054730500440097
"CC[C@H](C)[C@@H]([NH2+]C)C1([NH+](C)C)CCCCCC1
",0.8318,0.6772661888429999,5.14219734924504
"Cc1ccsc1C(=O)NNC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.56542,0.703508247533,3.4033133580961747
"Cc1ccccc1[C@H]([NH2+]C[C@@H]1CC[C@H](C(N)=O)O1)C1CC1
",1.04242,0.8326797090320001,4.311320687955371
"CO[C@@]1(C)C[C@H](Nc2cc(C(F)(F)F)nc3ncnn23)C1(C)C
",2.7586,0.932770455575,4.073679376282944
"c1cnc(N2CCC[C@@H](C[NH2+]Cc3cccc(-c4ccncc4)c3)C2)nc1
",2.5186,0.7327625788959999,3.4175760413043887
"C=CCc1c(Cl)nc(C)nc1NCc1ccccc1
",3.77902,0.645595597546,2.330095097370672
"CN(C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1)C1CCOCC1
",3.565,0.808496381876,2.357681633421457
"CC(C)[C@@H](CO)NC(=O)[C@H]1CCCCN1S(C)(=O)=O
",-0.0664,0.764999168135,3.0257426808286656
"Cc1ccc([C@H]2C[C@@H](C)CC[NH+]2CCOCCO)o1
",0.95282,0.766373032947,4.820673034081183
"O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",5.155,0.342642153495,2.17807070614597
"CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(OC)cc1
",4.2694,0.672737369795,2.1950506952848663
"COC(=O)c1sccc1NC(=O)C1CCN(c2nccc(C)n2)CC1
",2.48822,0.8426727981000001,2.3157225254507487
"Cc1ccsc1[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@@H]21
",5.02212,0.695222880667,3.583548992933073
"FC(F)(F)c1ccc(N2CCC([NH2+]Cc3cccc4c3OCCCO4)CC2)nc1
",2.9941,0.8366242078560001,3.2751149215212263
"N#Cc1ccc(N2CC[NH+](CC3(CO)COC3)CC2)c(F)c1
",-0.58882,0.8130545394859999,3.8145665333654173
"CC(C)Oc1ccc([C@@H](C)NC(=O)NC[C@H]2CCC[C@H](O)C2)cc1
",3.3851,0.732106978468,3.0729273499619154
"Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc(F)c1
",3.61184,0.449553287077,2.988015013544805
"O=C(NC(C1CC1)C1CC1)N[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.7217,0.737195997562,4.132252200157042
"COc1ccc(CNC(=S)Nc2ccc(Cl)cc2Cl)cc1
",4.4886,0.76821331946,1.7385072449432537
"C[C@H]1CCCC[C@H]1OCCNC(=O)C[NH+]1CCCSCC1
",0.7197,0.7222075997399999,4.667293646255756
"CCc1nc(C(=O)Nc2cccc(C(C)C)c2)n[nH]1
",2.7428,0.880784683915,2.306136316528871
"O=[N+]([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)nc1-c1ccccc1
",2.7975,0.523540736355,3.0577483571642134
"C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1
",1.7889,0.7777395775399999,2.445187898838249
"COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C
",3.04312,0.913029475024,2.1599904579297764
"CC[C@H]1CCC[C@]([NH3+])([C@@H]2CCOC3(CCSCC3)C2)C1
",3.2597,0.835430044567,5.194538005496993
"CC(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)C1CC1)C(C)C
",2.2846,0.813152807288,2.7423204791062896
"CCOCC(=O)N[C@H]1CNC(=O)C1
",-0.9724,0.622791876989,2.92575820554357
"N#Cc1ccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C2CCCCC2)cc1
",2.58178,0.839693962386,3.0336034683199404
"CCC(CC)[C@@H]([NH2+]C)C1CC1
",1.3944,0.62588222882,4.4010248926277304
"Cc1c(CC(=O)N2CCC(O)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
",2.73082,0.800317359482,2.737114053538404
"CCc1nnc(NC(=O)CCOc2cc(C)ccc2C)s1
",3.12494,0.878574090596,2.096479604786799
"CC(=O)c1ccc(NC(=O)N2CCC[C@H](Cn3ccnn3)C2)cc1C
",2.73322,0.8628813627069999,2.884889735048331
"O=S(=O)(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1ccc(F)cc1F
",2.9381,0.696765646877,2.8798029232743296
"O=C(c1n[nH]c(-c2ccccc2)c1Br)N1CC[NH+](CC2CC2)CC1
",1.5899,0.8408487529979999,3.5894876534883453
"C=C(C)C[C@@H]([NH2+]CC)c1ccc(OC)c(OC)c1
",2.2944,0.754889901856,3.615986314807663
"O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",2.4195,0.639954594305,2.528261000789346
"O=C(NCCOc1ccccc1F)c1n[nH]c2c1CCC2
",1.8463,0.830921660246,2.229615625476306
"O[C@@H](CN1CCOCC1)c1cc(Cl)ccc1Cl
",2.359,0.920324189261,2.511788883529146
"O=C(CCC(F)(F)F)Nc1ccc(SCc2cccnc2)cc1
",4.6549,0.743650034505,2.1074526723821183
"CCn1c([C@H](C)[NH2+]C[C@H](C)CN2CC[NH+](C)CC2)nc2ccccc21
",0.147,0.769474276946,4.791508618117843
"CCC[NH2+][C@H](c1ccc(F)c(Br)c1)[C@@H]1CCOC1
",2.6392,0.8845469927590001,4.249824041124116
"Cc1cc(C)n(-c2nc(CCNS(=O)(=O)c3ccc(Br)cc3)cs2)n1
",3.22914,0.627505568217,2.394028598814005
"CCc1cccc(C)c1NC(=O)c1c(F)cccc1Cl
",4.60222,0.840534360145,1.8484990121746527
"Clc1cccc(Cl)c1CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1
",4.0451,0.589416499726,3.2580461176315945
"S=c1[nH]nc(-c2ccccn2)n1CC1CCCC1
",3.19289,0.849335846874,2.3795669499396648
"C#CCNC(=O)c1ccc(NCC[NH+](C)CC)nc1
",-0.6089,0.598137841113,3.9365598518894487
"Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(N2CCC(C)CC2)n1
",2.13134,0.90921281294,2.8923144475300475
"CSCC[C@H](C)[NH+](C)Cc1ccc(-n2cncn2)c(C)c1
",1.73202,0.8525114397210001,4.1678819157545695
"CCC(CC)(CS)CSc1nc(C)c(C)c(C)n1
",4.23016,0.46147808899,3.0711519644534526
"CC(=O)NCCCSc1ccc(F)c(F)c1
",2.5831,0.6362769847749999,2.033015957865814
"Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccccc2O)c1
",3.03092,0.789351059708,2.0490061812315865
"CCC(C)(CC)NC(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O
",1.2338,0.755392562352,4.541932065732249
"[NH3+][C@H](CC(=O)[O-])c1ccccc1Br
",-0.1279,0.8295727455799999,3.974726117631482
"CSC1=C(C#N)C2(CCCCC2)C2=C(CC(C)(C)CC2=O)N1
",4.28148,0.752064778367,3.709020122935876
"CC[NH+](CCC#N)Cc1cccc(C)c1
",1.3135,0.776302890472,4.069160365547451
"Cc1cc(C)n(-c2cncc(Sc3nnc(C)n3N)n2)n1
",1.04406,0.7312738428159999,2.9478185878376446
"O=C(N[C@H](Cc1ccc(Cl)cc1)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",4.0747,0.5278057924849999,2.5122654118640373
"Cc1ccc(OCC2CCC2)c(CBr)n1
",3.46382,0.764652351551,2.4055561957269926
"CCn1cc(NC(=O)OCCO)cn1
",0.4438,0.752930930818,2.2639882779998306
"O=C(c1cnc(Oc2ccccc2)cn1)N1CCc2ccc(Cl)cc2C1
",4.1208,0.673606280749,2.2144918376417984
"CS(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl
",3.5208800000000005,0.876210196626,2.0237201699961678
"CCCC(=O)NCC(=O)N[C@H](C)c1cccc(N2CCCC2)c1
",2.3803,0.811973339894,2.3953259208162687
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCN1CCOCC1
",-0.5669,0.7078636360699999,4.286625995753808
"Cc1ccc2c(CC(=O)N[C@@H](C)c3ccncc3)coc2c1C
",3.86454,0.770390613998,2.6922279326505887
"CC(=O)N1CCc2cc(S(=O)(=O)NC3(c4nc(C)cs4)CCCC3)ccc21
",3.10832,0.8368157511750001,2.7672472168987508
"CCn1ccnc(N2CCS[C@H](C(C)C)C2)c1=O
",1.841,0.842982713831,3.4641175738343506
"CCC(=O)N1CCC[C@@H](C(=O)N=c2[nH]c3ccccc3[nH]2)C1
",1.5719,0.8904117799850001,3.1568198346995224
"COc1cc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc(OC)c1OC
",3.65479,0.501683058446,2.3973745448339727
"O=C1c2cnc3[nH]nc(-c4ccncc4)c3c2C(=O)N1c1cccc(C(F)(F)F)c1
",3.8393,0.492216054241,2.7080548472178294
"Cc1ccc(-c2cnc(NCc3ccncc3)nc2)cc1
",3.4591199999999995,0.775550304056,1.9612143400351467
"CC(C)Cc1cc(C[C@@H]2C[C@H](NC(=O)N3CCOCC3)C2(C)C)no1
",2.8721,0.8806331577200002,3.6256615449093617
"CC(C)OC(=O)OC[C@@H]1CCC[NH2+]C1
",0.5214,0.6923021936920001,4.322221526433982
"CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@@H]1c1ccco1
",3.1407,0.472259494156,3.369263575806092
"COCCC(=O)N1[C@H]2CC[C@@H]1C[C@@]21CC(=O)c2cc(C)ccc2O1
",2.4988200000000003,0.8538838234649999,4.9161918083508835
"CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C(C)(C)C)c(C)s1
",4.01212,0.8516898260269999,2.449584720339539
"O=C1CCC2(CCN(C(=O)C3CCCCC3)CC2)CN1CCc1cccnc1
",3.4356,0.7836572885079999,2.9295972947565048
"COc1ncccc1C(=O)OCc1nnc(-c2ccccc2)n1C
",2.2427,0.6713664543269999,2.1500535397759712
"O=C(NCCc1ccccn1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",2.9461,0.870395553214,1.8877131817713533
"CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C([O-])C[C@H](c3ccco3)CC2=N1
",4.0231,0.613722767708,3.8113971146860735
"CCn1c(Nc2ccccc2)nc2ccccc21
",3.7998,0.7277263393410001,1.7436627409411167
"COCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc(F)c1
",3.7975,0.655730539359,2.700967494295842
"COc1ccc(-n2nc(N)c(/N=N/c3ccccc3)c2O)cc1
",3.5841,0.70170284073,2.463571940806002
"CNC(=O)NCC(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C
",1.4943,0.797732179576,3.2580929439432147
"CC(C)NC(=O)Nc1cccc(C(=O)NC2(C)Cc3ccccc3C2)c1
",3.5038,0.771041680954,2.328978066913608
"C[C@H](CCc1ccccc1)NC(=O)c1nc(-c2ccc(F)cc2)no1
",3.6268,0.725319361099,2.4491735378652315
"C[C@@H](CCc1ccccc1)N1C[C@H](C)C[C@@H]([NH3+])C1
",1.96,0.8709199140970001,3.6805482646632113
"O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(F)cc1
",1.7832,0.665773425921,2.892388704190095
"O=C(c1cnccn1)N1CC(C(=O)N(Cc2ccccc2)Cc2ccccc2)C1
",2.7776,0.6495783047079999,2.1561149215212243
"COc1ccc(F)cc1C(=O)N(C)[C@@H](C)c1ccco1
",3.2605,0.8469809990989999,2.5635836215555514
"C[C@H](Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
",-0.5371,0.741909945235,3.3918701951415056
"COc1cc(C)c(Cl)cc1S(=O)(=O)N1CC[NH+](C)CC1
",0.17602,0.886289628246,3.3975209235965664
"O=C(NCCCOC1CCCC1)c1ncccc1C(F)(F)F
",3.1795,0.80833985285,2.3271456896929603
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)NCc1cccc([N+](=O)[O-])c1
",3.7756,0.639680971911,2.67246177315935
"O=C(C1CC1)N(C1CCCC1)C1CCCC1
",3.1102,0.70760508364,2.190266535549
"CC(C)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O
",3.2157,0.786568276041,2.4724505712189178
"O=C(NCc1ncc(-c2ccccc2)[nH]1)c1ccnc(OCC(F)F)c1
",3.0456,0.6725855892370001,2.4828448740790456
"O=C(Oc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1)c1ccccc1Br
",3.9584,0.249356235772,2.7650160052909865
"COc1cc(Cl)cc(C[NH3+])c1
",1.0905,0.722144241966,2.856035720912613
"CC(=O)Nc1cc(NC(=O)N[C@@H](Cc2ccccc2)C[NH+](C)C)ccc1Cl
",2.1757,0.587475278084,3.1661447250650716
"CC[C@H](O)CC[NH2+][C@@H](c1ccccc1)C1CCCC1
",2.6423,0.775852047778,3.8567055060034896
"CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1ccccc1-c1nnn[n-]1
",2.0928,0.53191519073,3.1070280574831766
"Cc1cccc([C@H]2Nc3c(ccc(C)c3C)[C@H]3C=CC[C@@H]32)c1
",5.4383599999999985,0.66835190013,3.3439448836408587
"C[S@@](=O)c1ccccc1NC(=O)c1ccc(Br)s1
",3.5003,0.905520677099,2.798607727680505
"CNC(=O)NC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1
",1.0022,0.6969530694149999,3.7794793014597468
"COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
",5.45728,0.25227056751,2.686135571199729
"CC(C)C12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(C(C)C)C4)C2
",1.5902,0.665952175689,5.436998509923269
"Cc1ccc(CNc2nc[nH+]c3nc(N)ccc23)c(OC[C@@H]2CCOC2)c1
",2.36192,0.695732835912,3.787718808804119
"Cc1csc(SCc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1
",4.87242,0.46353892418,2.2071679510021216
"O=C(/C=C/c1c(Cl)nc2ccccn12)NCCOc1ccccc1
",3.1961,0.544885003204,2.2785585182757337
"COc1ccc2nc(-c3ccc(C)c(NC(=O)c4cccc(Cl)c4)c3)cn2n1
",4.61902,0.525567264037,2.260116006201123
"CNC(=O)CNC(=O)CCc1cccc(N)c1
",0.0636,0.6484404881970001,1.897018136668708
"C#CCN(Cc1ccc(OC)cc1O)[C@@H]1CCS(=O)(=O)C1
",1.0231,0.8342226404699999,3.122360219202987
"C[C@@H](c1ccc(F)cc1)[NH+]1CC[C@H](C(=O)[O-])[C@H]1C
",-0.0701,0.841728967887,4.920462433565492
"Cn1cc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1C(=O)N1CCCCC1
",-0.1982,0.741159446981,2.659475643309813
"Cc1cc(C(=O)N2CCO[C@H](c3ccccc3)C2)c(C)n1C(C)C
",3.89954,0.8289736740979999,2.6808908691688487
"Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC1CCCC1
",3.4421,0.657925045407,2.3770420385054383
"Cc1cccc(C)c1NC(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl
",4.69758,0.631590852231,2.2348719077839694
"C[C@@H](CN1CCOCC1)NC(=O)NCc1nnc2n1CCCCC2
",0.5244,0.835318931988,2.902936973810476
"Cc1ccc(O)c(C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)c1
",2.96062,0.90673016957,2.8703264131722235
"O=C(Nc1ccncc1)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",3.1806,0.907985949858,2.8161055530331627
"[NH3+]C[C@@]1([C@H](O)C2CCOCC2)COc2ccccc2C1
",0.6373,0.867953572008,4.077929575135904
"C[C@H]1SCCC[C@H]1Nc1ccc(O)cc1[N+](=O)[O-]
",2.9964,0.495336082191,3.457334701757601
"CC(C)c1nnc(CCC(=O)NNc2ccnc3ccccc23)o1
",2.8171,0.6725194930689999,2.4199110648595834
"Cn1nccc1NC(=O)c1n[nH]c(C2CC2)n1
",0.6679,0.828053083345,2.830944466455941
"Cc1nc(C)c([C@H](C)NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)s1
",5.18786,0.634604459492,3.127108384558844
"COc1ccc([C@H](NC(=O)NCc2cc(F)cc(OC)c2)c2nccn2C)cc1
",3.1652,0.631928215697,2.6882897560428365
"CC(C)[C@@H]1CN(C(=O)c2scc3c2OCCO3)CCC(=O)N1CC1CC1
",2.6284,0.805566481358,3.386232244260785
"COC(=O)CC1(CC(=O)NC(C)(C)C#N)OCCO1
",0.10108,0.730580918567,3.2842507534792684
"CCN(Cc1ccccn1)S(=O)(=O)N1CCCC[C@@H]1CO
",0.9951,0.86200301279,2.8570645531507464
"CCCCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
",1.5475,0.557389871989,2.672328699174216
"COc1cc(OC)cc(C(=O)N(C)Cc2ccsc2)c1
",3.0375,0.840162798698,2.049195190995833
"C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C
",3.49032,0.629442555223,2.5272758056370317
"CCn1c(=O)cc(OCC(=O)Nc2nc3ccc(OC)cc3s2)c2ccccc21
",3.6572,0.511563676063,2.2278206212431897
"CCOc1ccc(N2C(=O)/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C([O-])=NC2=S)cc1
",2.4409,0.517905330822,3.472227890238372
"O=C(NCc1ccc(C(=O)[O-])cc1)Nc1ccccc1Br
",2.1343,0.8915480226200001,2.1654592658037477
"COc1ccc(/C(C=O)=C(\Cl)c2ccc(OC)c(OC)c2)cc1
",4.0184,0.438874757734,2.2015520325892184
"Cc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1
",4.19462,0.607261750138,2.1352479394733472
"O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCC[NH+]1CCCC1
",0.8293,0.660231228896,3.402939983259638
"O=[N+]([O-])c1nc(SOCc2ccccc2)[nH]c1-c1ccccc1
",4.2088,0.400013640596,2.634173527279229
"Cc1cc(NC(=O)N2C[C@H]3CCCN3c3ccccc32)ccc1Br
",4.77842,0.73218042277,2.7102743364478386
"CC[C@@H](C)c1ccc(NC(=O)CSc2ncn[nH]2)cc1
",3.049,0.792990765442,2.5679063157035102
"Cc1ccc(C)c(C[S@@](=O)CC(=O)N2CCc3ccccc32)c1
",3.14144,0.853273660624,2.807304382354729
"CN(C)c1ccc(CCNC(=O)c2c[nH]c3nccc(Cl)c23)cc1
",3.2548,0.735692591701,2.332145926161964
"C[C@@H](c1cccc(F)c1)N1C[C@H](C)C[C@@H]([NH3+])C1
",1.839,0.8413134490999999,3.866595800602351
"Cc1nn(Cc2ccc(C(=O)NC[C@@H](O)C[NH+](C)C)o2)c(C)c1Cl
",0.02984,0.672382175695,3.737900371950797
"CC[C@@H](C)[C@H](C[NH2+]C)Cc1ccc(C)cc1
",2.39302,0.758235297534,3.6598929399252067
"C/C=C/C(=O)NCCc1nc2ccccc2n1CCC
",2.6811,0.817700360733,2.183089884460264
"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
",3.8003,0.550540842125,2.0921845796408824
"CCN(CCc1ccccn1)Cc1nc2c(cnn2C)c(=O)[nH]1
",1.1162,0.747111051042,2.594466346400406
"COc1ccccc1OCCC(=O)Nc1cc(F)ccc1Cl
",3.8953,0.848095720573,1.6867275755490423
"O=C1NC(=O)[C@](c2cccnc2)(C2CCN(C(=O)c3ccc[nH]3)CC2)N1
",0.9968,0.725662900786,3.2879147142291743
"CN(CCc1cccs1)C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",2.1927,0.8102677293610001,2.8242723297588768
"CCNC(=O)[C@H](C)[NH2+][C@@H]1CSCCC1(C)C
",0.6061,0.776251744579,4.7061192287526605
"O=C(O[C@H]1C=Cc2ccccc2[C@@H]1O)c1ccccc1
",2.9724,0.841659227659,2.907368567178344
"COc1ccc(C(=O)[O-])cc1C(F)(F)F
",1.0775,0.757214213062,2.5252419945435616
"Nc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)nc(Nc2ccccc2)n1
",3.8409,0.26818050292,2.4260239161356303
"COc1cccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)ncnc3n2)c1
",3.9754,0.4843489476899999,2.382080102203796
"O=C(COc1ccc2ccc(=O)oc2c1)NCCc1ccccn1
",1.9257,0.704824661163,2.098093683110898
"COc1ccc(N2C[C@@H](C(=O)Nc3c4c(nn3-c3ccc(F)cc3)CS(=O)(=O)C4)CC2=O)cc1
",2.44,0.595558160282,3.088100509496221
"CC[C@@H](CC(=O)N1CCN(C(=O)c2cccnc2)CC1)c1ccc(C)cc1
",3.25832,0.803838771998,2.551445216573564
"Cc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1cccnc1
",3.6824,0.5967869215070001,2.5157069239848737
"C[C@@H](CC(=O)NC[C@@H]1CCC[NH+]1C)Cc1ccc(Cl)cc1
",1.702,0.8303675499750001,4.208929553665932
"CNC(=O)[C@@H](Nc1nc2cc(C)nn2c2ccccc12)c1ccccc1
",3.09012,0.5888072639199999,2.7951817911522507
"COCCN(Cc1ccco1)C(=O)c1ccc(Br)cc1Cl
",3.9843,0.743067242634,2.137241273626433
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)Cc2cccc(Cl)c2)cc1
",4.1753,0.700264159019,2.494049077120483
"O=C(Nc1ccnn1Cc1ccccc1)[C@@H]1CC(=O)N(Cc2ccco2)C1
",2.5116,0.727785781794,2.7184241642082085
"O=C([O-])CCCC1=C2CCC(=O)C=C2CCC1
",1.6764,0.747924426778,3.39469350491748
"COC(=O)[C@@H](C)Sc1nnc(-c2ccc(OC)cc2)n1C
",2.1443,0.624876786057,2.443881969866119
"Cc1ccccc1Cn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O
",2.96462,0.473223069465,2.556791890937351
"CN(c1ccc(NC(=O)c2ccc([O-])nn2)cc1F)C1CCCCC1
",2.7105,0.91871457906,2.7771777800552986
"COc1ccc([C@H](C)[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1F
",2.4955,0.873241841821,3.245783153249848
"CC(C)c1nn(-c2ccccc2)cc1C[NH+](C)[C@@H](C)c1ccc([S@](C)=O)cc1
",3.509,0.648716283755,4.178278183542801
"CC(C)N(CC(N)=S)C(=O)c1cccc(C(F)(F)F)c1F
",2.9812,0.6778248424519999,2.509628235816786
"Fc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1
",3.85419,0.7187470834399999,2.017989648174918
"C/[NH+]=C(\NCc1ccc(OC)nc1)N[C@@H]1C[C@@H]1C
",-0.7558,0.50699101219,3.971400855603755
"CCCc1c(C(=O)O/N=C/c2ccc(C#N)cc2)cnn1-c1ccc(Cl)cc1
",4.540780000000002,0.334737594608,2.5137256215857415
"CSc1nnc(N)n1[C@@H](C)C(=O)Nc1sc(C)c(C)c1C#N
",2.33192,0.830307207438,3.1968511999444456
"C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)c1ccc(F)cc1
",4.1134,0.537194285952,2.7370999020586986
"C[C@H]1CCC[C@](C#N)([C@H](O)c2ccc3c(c2)CCN3C)C1
",3.43238,0.885978707751,3.9038189930401166
"[NH2+]=C1NC[C@@H](c2cccs2)N1c1ccc(Cl)cc1
",1.6675,0.884583898829,3.4399977868521017
"COc1cc(/C=N\Nc2nc3ccccc3nc2[O-])ccc1O
",1.8636,0.566735635443,2.6461901226241835
"Cc1cc(NC(=O)CN(C)C(=O)[C@H](C)CCc2cccc(F)c2)no1
",2.78792,0.830508149386,2.7719690228150657
"CC(C)NC(=O)C[NH+]1CCC(O)(C(F)(F)F)CC1
",-0.5169,0.671554048738,4.213924754960819
"Cc1sc2nc(SCC(=O)N3c4ccccc4C[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C
",5.13394,0.299935779674,2.8268693779814
"CCn1nc(C(=O)NC2CC[NH+](C)CC2)c(=O)c2ccccc21
",-0.1767,0.852531880246,3.3222204830330053
"CCc1ccccc1NC(=O)CN(C)C(=O)C[C@@H]1Sc2ccccc2NC1=O
",3.149,0.7741535029909999,2.763225902826422
"O=S1(=O)CCC(C[NH+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1
",0.9153,0.7781779236859999,3.4699921600472785
"CCn1c([O-])c2ccc(C(=O)N[C@@H]3C[C@H]3C)cc2nc1=S
",1.99749,0.884951305061,3.5995604994367225
"CCc1cc(CNC(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)on1
",2.2609,0.544006352667,2.4026841722546486
"N#C[C@@]1(NC2CC2)CC[C@@H](N2CC[NH+]3CCC[C@H]3C2)C1
",-0.08382,0.7799065355399999,5.452741106434944
"CN1CC(=O)N2CCCC[C@H]2C1=O
",-0.1605,0.538742173243,2.7496351286204934
"CCN(CC)C(=O)c1ccc[n+](CCC(N)=O)c1
",0.3315,0.756189921948,2.5952034950656966
"Cc1nn(C)c(C)c1CC[N-]/C(=N/C(=O)c1cccc(Cl)c1)Nc1cccc(Cl)c1C
",5.87686,0.378973635399,3.17538688786
"O=C(c1cccc2ccccc12)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
",5.4202,0.362483098407,2.4047181796428987
"Cn1c(=O)oc2cc([C@@H](N)C(F)(F)C(F)F)ccc21
",2.0317,0.877970577076,3.443922475982337
"C[C@@H]1Cc2c(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)nn(C)c2NC1=O
",2.3647,0.640950001053,3.284858831982878
"CCCc1c(C[C@H]2C[C@H]3CC[C@@H]2C3)[nH+]n(C)c1N
",2.3526,0.874010737649,5.303963214637042
"CN(C[C@H]1CCCCO1)[C@@H]1CCC[C@H]([NH3+])C1
",1.0404,0.7931305192829999,4.105435219193739
"O=C(COc1ccccc1[N+](=O)[O-])N1CCC(OCc2ccccc2F)CC1
",3.3205,0.527223286472,2.1634871600472785
"COC(=O)c1cccc2c1CCCN2C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
",3.207,0.778515760498,2.602827821500414
"Cc1nn2c(ncc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1cccc(Cl)c1
",4.5339,0.408482784049,2.613188880680944
"CCN1CCN(C(=O)[C@@H](C)Sc2nnc3cc(C)c4ccc(OC)cc4n23)CC1
",2.84422,0.5953436740779999,2.886318461483736
"Cc1ccc(-c2nnc3n(CCc4ccccc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1
",2.28912,0.502107985697,2.521440401253397
"Cc1sc2nc(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)[nH]c(=O)c2c1C
",1.99944,0.6084919345800001,3.3120443433926727
"CCCN1CCO[C@@H]([C@@H](Cc2ccccc2Cl)[NH2+]CC)C1
",1.9452,0.838421296981,3.86403381927478
"COc1ccc(C=O)c(OCCOc2cccc(C#N)c2)c1
",2.83718,0.57631049294,2.0737936868570848
"COC(=O)c1ccccc1OC(=O)c1cccc(C)c1
",3.00082,0.628611986538,1.6410204657211092
"O=C([O-])CN1CC[NH+](CC(=O)[O-])CC1
",-5.3133,0.438713572404,5.263976132250843
"C[C@@H]1CCC[NH+](CCNC(=O)C(=O)Nc2cccc(Cl)c2Cl)C1
",1.3629,0.7190190348569999,4.124717039124136
"C=C[C@H](C)NC(=O)C(=O)Nc1ccc(Br)nc1C
",1.78172,0.511302469838,3.293447343065118
"CCCS(=O)(=O)N[C@@H]1C[NH+](C(C)C)C[C@@H]1C
",-0.3726,0.7238020622050001,4.948300771033203
"CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@H]3CC)C2=O)cc1
",4.0776,0.495632199422,2.760149953459335
"CCc1nc(C)sc1CN1CC[C@@]2(CCCO2)CCC1=O
",3.07562,0.851212404797,3.832594377655502
"CCC[C@@H]1C[C@@H]1NC(=O)Cc1ccc(F)cc1
",2.673,0.8315867108,2.7483556268370126
"O=S1(=O)CCN([C@H](CCO)c2ccsc2)CC1
",0.902,0.900310962688,3.2507061912214534
"C#C[C@@](C)(CC)NC(=O)Cc1cccs1
",2.2087,0.778140856478,3.136638065895884
"C[C@@H](c1ccccn1)N(C)C(=O)NCCn1c(=O)oc2ccccc21
",2.3921,0.773542159989,2.8414771673343537
"CCOc1cc2c(cc1C[NH2+][C@@H](C)c1ccc(F)cn1)O[C@@H](C)C2
",2.7674,0.880310772587,4.0113819168597775
"CC(C)(CNC(=O)Nc1ccc2c(c1)CCC(=O)N2)c1cccs1
",3.7321,0.7688089034890001,2.5980429849854936
"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1
",0.76632,0.844224462994,2.760723904637528
"Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Br
",4.33972,0.63848657755,1.9907228952548088
"COC(=O)c1ccc(CCC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)cc1
",3.6431,0.797283344002,2.833174980169753
"CSCC(=O)NCC(=O)Nc1c(C)cccc1C
",1.72114,0.859534346059,1.919409460528806
"CCN(CC1CC1)c1nc2ccccn2c1[N+](=O)[O-]
",2.4788,0.611152630406,2.6689003223343875
"CCN1c2ncccc2NC(=O)c2cc(Br)cnc21
",2.9628,0.869451282987,2.5790720204475943
"C[C@@H]1O[C@H](c2ccc(C3CC3)cc2)C[NH2+][C@@H]1C
",1.9757,0.8331177321369999,4.235024646756196
"O=C(Cc1ccc(-n2cccc2)cc1)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",4.0901,0.460588363529,2.4029042377605414
"NS(=O)(=O)c1ccc(NC(=O)NCC2(N3CCOCC3)CCCCC2)cc1
",1.4906,0.704522232334,2.4260510367630967
"O=[N+]([O-])c1cc(C(F)(F)F)cnc1NCc1cccc(Cl)c1
",4.2741,0.643215627072,2.194271818725218
"COc1cccc([C@@H](C)Sc2nnc(C3CC3)s2)c1
",4.2774,0.739074990964,2.782708424700287
"CC(C)NC(=O)C[NH+]1CC[C@@]2(O)CCN(c3cc(N)ncn3)C[C@H]2C1
",-1.5706,0.554312702921,4.755990564828546
"Cc1ccc(C)c([C@@H](NC(=O)c2cc3c([nH]c2=O)CCC3)c2ccncc2)c1
",3.3948400000000003,0.721483363757,2.9473196540435613
"Cc1cc(C)cc(-n2ncc(Br)c2N)c1
",2.8338400000000004,0.8560584259440001,2.3593409987288703
"COc1ccc(C(=O)N2C[C@@H](C[NH+](C)CCO)[C@@H](CO)C2)c(F)c1F
",-0.8391,0.621646990895,4.364733396114906
"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)[O-])cc1
",0.6309,0.8134872443369999,2.5944875163144143
"c1ccc(-c2nc3c(s2)[C@H]([NH2+]C[C@@H]2CN(C4CC4)CCO2)CCC3)cc1
",2.6141,0.8770940210959999,4.040573804190386
"O=C(c1ccc2c(c1)OCO2)[C@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1
",4.3354,0.556609906189,2.8882912503591367
"C[C@H](C#N)Oc1ccc(C[NH+](C)Cc2csc(Br)c2)cc1
",3.01638,0.844408001894,4.246129112625495
"O=C(NCCn1nc(-c2ccco2)ccc1=O)[C@H]1CCCN(C(=O)NCc2cccs2)C1
",2.3028,0.5691263211800001,2.9898370217520203
"COc1cccc(COCCNC(=O)Nc2cnc3[nH]nc(C)c3c2)c1
",2.61322,0.5639843604510001,2.414498412540583
"Cc1nc(C[C@H]2CCC[NH+](CC(=O)N3CCCC[C@@H]3C)C2)no1
",0.61642,0.899156308591,4.596212348378983
"CCc1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
",2.0978,0.897558256921,2.384040646090994
"Cc1csc(CON=C2CCN(C(=O)C(C)C)CC2)n1
",2.60252,0.800085618185,2.7572504107760523
"O=C(NC[C@H]1COc2ccccc2O1)c1ccc(-n2ccnc2)nc1
",1.8371,0.791693570718,2.7837337249754177
"Cc1ccsc1C[NH2+]Cc1cc(-c2cccs2)cs1
",4.110119999999998,0.702793099203,3.5054994929750665
"COCc1nc(C)cc(N[C@@H](C)[C@@H](O)c2ccc(Br)cc2)n1
",3.22792,0.808995232706,3.1875300881857367
"[NH2+]=C1NCC2(CC[NH2+]CC2)N1c1cccc(Cl)c1
",-1.0393,0.6395866111590001,4.881329147798848
"CCC[C@@H](CC(=O)OC)NC(=O)Nc1cc(C)n(C)n1
",1.58182,0.782675596794,2.933336815028744
"Cc1ccccc1C(=O)NCC(=O)N(C)CCOc1ccc(Cl)cc1
",2.91562,0.818434635362,1.868600686726092
"C[NH2+][C@]1(C(=O)[O-])CC[C@@H](Sc2ccc3c(c2)CCC3)C1
",0.5018,0.896525766662,4.539664253343359
"CC(C)[C@H]1CCCC[NH+]1Cc1nnc(-c2ccc(C#N)cc2)o1
",2.20168,0.942474148163,4.2213265452430155
"C/C(=N\NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)C(C)(C)C
",2.5733,0.6839045497540001,2.7618274592778094
"Cc1cc(NC(=O)CC[NH+]2CCSC[C@H]2c2ccc(C)o2)no1
",1.58604,0.8751017744600001,4.5030013704178415
"CCn1c(CN2CCC(n3cccc3C(=O)OC)CC2)nc2ccccc21
",3.4814,0.6346206558349999,2.3601738908321046
"CCC[NH2+][C@@H]1CCN([C@@H](C)CCCO)C1=O
",-0.2783,0.652569595729,4.597453779086045
"OCCn1nc([C@H](O)c2ccccc2)nc1CCc1cccnc1
",1.5323,0.694918623576,2.930510600184101
"N#C[C@H](NC(=O)CCc1nc2ccccc2s1)c1ccccc1F
",3.74908,0.747378313748,2.7221278481535234
"Cc1ccc(S(=O)(=O)N2CCC3(CC2)SCC(=O)N3Cc2ccco2)cc1
",2.84442,0.775268409964,3.0786420197703666
"Cn1nccc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",1.3795,0.884232591303,2.5487568210324625
"CC(=O)c1cccc(NCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1
",0.9466,0.827259517277,2.7293356588753457
"CNC(=O)[C@H](C)CN(C)C(=O)[C@H]([NH2+]C1CCOCC1)C(C)C
",-0.4061,0.696037115076,4.396817193578259
"Cc1cc(=O)n2nc(CSc3cc(F)ccc3N)sc2n1
",2.47302,0.59176461541,2.6720149372509443
"CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
",4.6610000000000005,0.822450217885,1.9792791874572997
"COC(=O)c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1
",2.6576,0.691459269474,2.6280620948719644
"C[C@@H](Oc1ccccc1)C(=O)N1CCC(NC(=O)CCc2ccccc2)CC1
",3.1939,0.7906662657100001,2.3380183078897137
"CC(C)Cc1ncc(CN2CCS[C@@H]3COCC[C@@H]32)s1
",3.0479,0.843396101258,3.905320556568265
"CC[C@@H]1Oc2ccc(C(=O)c3cccs3)cc2N(CC(=O)NC2CCCC2)C1=O
",3.5419,0.719223065495,2.935722580021679
"CN(c1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCC[NH2+]C1
",1.9158,0.909160302564,4.105959706751569
"O=C([O-])COc1ccc(/C=C2/C(=O)N=C(O)N=C2O)cc1Cl
",0.2628,0.782212033258,3.308963357186757
"Fc1ccccc1CSC1=N[C@H]2[NH+]=c3ccccc3=C2N=N1
",0.7290000000000001,0.8882050640729999,4.211366546449311
"COc1cc(F)cc(CNC(=O)NCCO)c1
",0.6258,0.7218143263060001,1.9450495605639608
"CC(C)c1ccc([C@@H](C)CC(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)cc1
",1.8857,0.783355661781,3.1044048739332784
"CCn1ccc(NC(=O)c2cc(C)nc3onc(C)c23)n1
",2.3083400000000003,0.798897951534,2.4809896439002266
"Brc1csc(CN2CC[C@@H]([NH+]3CCCC3)C2)c1
",1.7636,0.899506879779,4.536760729682992
"CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1
",4.3009,0.8567083166689999,1.7079111942453655
"CC1=C(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)[C@H](C)N(C)N1
",4.145,0.491961974791,3.6768977309666346
"O=C(N[C@H]1CCSc2ccc(F)cc21)N1CCc2ccccc2C1
",4.1305,0.8127669544439999,2.7849242265577274
"Cc1cccc(NNC(=O)c2cc(Cl)c(Cl)n2C)c1
",3.39722,0.8362253585870001,2.3082294168972983
"COCc1ccccc1C(=O)Nc1ccn(CCc2ccncc2)n1
",2.9195,0.7139051527529999,2.2124375375465064
"Cc1ccc(-c2nc(C(=O)OCC(C)C)cs2)o1
",3.52432,0.7751776452670001,2.3260689644534533
"CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O
",0.9349,0.663543103081,2.3589065658564223
"O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nc3ncccn3n2)C1=O
",3.0913,0.619420486005,3.0895154232899245
"C[C@@H]([NH2+]CCCCC(F)(F)F)c1ccnc(Cl)c1
",3.092,0.6222788995440001,4.0660908673979295
"Cc1nc2ccccc2c(C)c1Cc1nc(CC(=O)NC2CCCC2)no1
",3.42674,0.734636650336,2.4367519973409806
"CCCNC(=O)CN1CCC([NH2+][C@H](C)c2ccc(F)cn2)CC1
",0.8357,0.7938442992129999,3.633696098331063
"CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCSc3ccccc32)CC1
",2.29108,0.827987551247,3.0595482399237373
"Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4N)cc3)[nH]c2c1
",3.92132,0.452859706471,2.105012675124735
"CC(C)(CNC(=O)CCC(=O)N1CCOCC1)c1ccccc1
",1.7194,0.8754449160519999,2.0708753942756086
"C#C[C@@H](C)OC(=O)c1ccc(-n2ccnn2)cc1
",1.4458,0.6085591872689999,3.0146071846940785
"NC(=O)c1ccc(NC(=O)N[C@H](C[NH+]2CCCC2)c2ccccc2)cc1
",1.327,0.638189507235,3.487291944998405
"Cc1c(NC(=O)c2ccn(C3CCCC3)n2)c(C(=O)N(C)C)nn1C
",1.99422,0.923839267216,2.6751669552401878
"Cc1nn(CCC(=O)N2N=CC[C@@]2(O)C(F)(F)F)cc1[N+](=O)[O-]
",0.95882,0.6595164317600001,3.6609401957216914
"CC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(OC(=O)c3ccc(C)cc3)c(Cl)c2)S1
",3.86862,0.569455133789,2.955787992440584
"CC[C@@H](NC(=O)CNC(=O)c1cccc(OC)c1)c1cccc(Cl)c1
",3.3459,0.7805624854009999,2.300080460942155
"CC[NH2+][C@@H](CC)[C@@H](C)c1ccc(F)c(Cl)c1
",2.9445,0.812848691541,4.089199014083607
"CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCOCC2)cc1
",0.4667,0.837171007566,2.1068008564165237
"Fc1ccccc1[C@H](CCl)Cc1nccs1
",3.8473,0.732722726887,3.0575047235252164
"COc1cccc(NC(=O)CSc2nc(=O)[nH]c3c2CCC3)c1
",1.998,0.649869366266,2.303558654092715
"O=C(NC1C2CC3CC(C2)CC1C3)C1CCC1
",2.7274,0.776542863361,3.4810649237940403
"Cc1ccc([C@H](C)N(C)C(=O)CNC(=O)c2cccc(C)c2)cc1
",3.25284,0.902745674066,2.3146141965876983
"Cc1csc(Oc2ccc(N)cc2F)n1
",2.96512,0.7899518853190001,2.390536415507212
"CCc1cc(-c2nc3ccc(N)nc3[nH]2)n(CC)n1
",1.9859,0.753948072511,2.9209540717296463
"CCCCCOC(=O)c1csc(-c2cnccn2)n1
",2.9471,0.594141849201,2.281311041426616
"CC(C)(C)c1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(Cl)c3)C2=O)cc1
",4.2874,0.591476567917,2.6266539354200784
"C[C@@H](C[NH3+])S/C=C/C(=O)[O-]
",-1.3864,0.546000308918,5.727663561855228
"O=C(c1cccc([N+](=O)[O-])c1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
",4.7262,0.40975359749,2.395279088217782
"O=C1CCC(=O)N1C1CCC([NH2+][C@H]2CCC[C@@H]2Cc2ccccc2)CC1
",2.4214,0.824942428953,3.9534305789945288
"COC(=O)c1cccc(N[C@H]2CCC[C@@H]2SC)n1
",2.5642,0.8469795043549999,3.362695534336787
"CCOC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)c1ccccc1I
",-0.5251,0.521936184653,3.693728635090373
"O=C1CN(C(=O)c2cn3ccccc3n2)C[C@@H](OCc2ccccn2)CN1Cc1ccccc1
",2.7993,0.443945823825,3.0541913941116072
"CCCC(=O)NNC(=S)NC(=O)c1ccc(C)c(I)c1
",2.0352200000000003,0.411079866428,2.240079897955539
"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1cccc(NC(=O)[C@@H]2CCCO2)c1
",2.0154,0.652359327233,4.0151719981918905
"CC[C@@](C)([C@H](N)Cc1ccncc1)[NH+]1CCCC1
",0.7988,0.822457937837,4.6151154438390485
"C[C@H](SC[C@@H](O)CO)C(=O)NC1CCCC1
",0.5201,0.652574887579,3.0638883944706627
"CO[C@]1(C)C[C@@H](NC(=O)CCNS(C)(=O)=O)C1(C)C
",0.2455,0.75233198618,3.702568169054724
"COc1cccc(NC(=O)NCc2ccc(C)cc2)c1
",3.32532,0.878883654105,1.500197576767956
"O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(c2nc3c(F)cccc3s2)C1
",4.9439,0.660020673857,2.5876131757676344
"C[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2ccc(O)cc2)C1
",3.5348,0.857671860353,2.965773411455604
"CS(=O)(=O)N1CCC(CNC(=O)Nc2ccc3c(c2)OCO3)CC1
",1.2084,0.8563622018639999,2.203187328876897
"O=C(CCc1cn2ccccc2n1)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
",2.518,0.7997477276199999,3.6174837719714654
"COc1cccc([C@H]2CN(Cc3cc(OC)c(OC)cc3C)CCO2)c1
",3.59432,0.7703090055149999,2.5726076123580714
"CCCOc1ccccc1NC(=O)C(=O)N[C@H](C)c1ccc(F)c(F)c1
",3.5695,0.7534747651450001,2.46042102192148
"C[C@H]1CCC[C@@H](N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)[C@@H]1C
",2.0328,0.739687329637,3.8020180861324264
"Oc1ccc(I)cc1/C=N/n1c(S)nnc1-c1ccccc1
",3.4262,0.3784881482850001,2.5954266538900534
"COc1cccc(C[NH2+][C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1OC(F)F
",1.7158,0.8060736144339999,4.159602093741719
"Cc1cc(C)c(CNC(=O)CCCc2nc(C(C)C)no2)c(=O)[nH]1
",2.1372400000000003,0.811658050158,2.546940496297712
"COC[C@H](C)OC(=O)c1cc(N2CCCC2=O)ccc1Cl
",2.6585,0.781580395102,2.65138090885816
"O=C([C@@H]1CCC[NH+]1Cc1ccccc1OCC1CC1)N1CCSCC1
",1.5981,0.843061813791,4.195795734281633
"Cc1cccc(C)c1NC(=O)c1cccc(NC(=O)[C@H](C)n2cccc2)c1
",4.55694,0.669006399417,2.5335547412594046
"COc1cc2c(cc1OC)[C@H](C)[NH+](Cc1cc(=O)n3cccc(C)c3n1)CC2
",1.72232,0.7547443502079999,4.046775046329032
"CN(C)C(=O)c1ccc(CN2CCN(CC(F)(F)C(F)F)CC2)[nH]1
",1.7345,0.8010717749070001,2.92906878032138
"Cc1ccn2cc(CNC(=O)CCc3cnccn3)nc2c1
",1.68172,0.7833885286740001,2.4932966744944487
"CC[C@](C)(NC(=O)N(C)[C@@H](C)c1ccccc1F)C(=O)[O-]
",1.4467,0.902256863419,3.52908339969436
"O=C(C[NH2+]CC1CC1)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",-1.2252,0.6242565928230001,4.45184934556016
"O=C(CSc1nc(-c2cccnc2)n[nH]1)Nc1ccc(OC(F)F)cc1
",3.1989,0.605320745634,2.37978148946366
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)N[C@@H]2CC[NH+](CC3CC3)C2)C1
",-1.2232,0.5950576475129999,4.825658655197167
"Cc1cc(COC(=O)c2cc3cnn(C(C)C)c3nc2C)no1
",2.97404,0.68168328115,2.5468729460507564
"O=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1O
",3.7703,0.8457563550820001,2.074808103083745
"Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
",2.04942,0.6020062024239999,3.047277708907438
"Cc1ccc(C(=O)N[C@H](C)c2c(F)cccc2Cl)c(=O)[nH]1
",2.96682,0.906604174354,2.7252997277887765
"O=C(Cc1ccc[nH]1)N1CCc2sccc2C1
",2.2036,0.8686128011220001,2.6278690433790164
"c1ccc(CCc2nc(CC3=c4ccccc4=[NH+]C3)n[nH]2)cc1
",-0.3029,0.7035633841069999,3.383385257923665
"COc1ccc(/C(C)=C/C(=O)NNC(=S)NC2CCCCC2)cc1
",2.9265,0.4401299692890001,2.290477147881422
"CC(C)[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1CCCC1
",2.8142,0.781673858879,2.9666139681535477
"CC[NH+](CC)CCNC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",-2.1832,0.506263219505,5.2534259623525585
"CC(C)c1nnc(CN[C@H](C2CCCC2)C(F)(F)F)o1
",3.4037,0.884927165081,3.355326838338767
"COc1ccc(-c2c(C)nn3c4c(cnc23)C(=O)C[C@@H](c2cc(F)cc(F)c2)C4)cc1
",4.90422,0.453430828823,3.0470406906056717
"CSc1cccc(/N=C2\S/C(=C\c3cccnc3)C(=O)N2C)c1
",4.0373,0.6017424077260001,2.578209703043763
"CC[C@@H]([NH2+]CC1CCCC1)c1cc(Br)ccc1O
",3.3594,0.842928834683,3.773466008223491
"O=C(C[C@@H]1SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1
",2.9961,0.742929952085,2.5683286762012685
"COc1ccc2ccccc2c1/C=C1/SC(=S)N(C2CCCCC2)C1=O
",5.3823,0.508472653968,2.300849181771353
"Cc1ccccc1-c1noc(CN2CCc3ccccc32)n1
",3.60772,0.720328994331,2.054190102748887
"CC(C)OC(=O)[C@@H](C)CNC(=O)N[C@H]1CCc2c(O)cccc21
",2.2664,0.7278069613179999,3.1832724992889707
"C[C@@H](C(=O)NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.8938,0.710408031438,2.7890591362920816
"Cc1cc(NC(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)on1
",1.82742,0.857386692911,3.1236555926721747
"O=C(Nc1ccc2ncccc2c1)[C@H]1COc2ccccc21
",3.3495,0.7724880370589999,2.5126458363901385
"Cc1ccc(-c2ncc(CN3CCN(c4ncnc5ccsc45)CC3)s2)o1
",4.03842,0.499266809131,2.7131226926072536
"C[C@@H](CC(=O)[O-])CC(=O)N1C[C@H](C)C[C@@H](C)C1
",0.6571,0.737926856608,3.7473034929100417
"Cn1nnnc1SCCNC(=O)c1c[nH]nc1-c1cccc(F)c1
",1.2614,0.520175621318,2.769550529742526
"Cn1cnnc1-c1cncc(NCc2cccc(-c3ccncc3)c2)c1
",3.5512,0.586250907038,2.403092826126997
"CCN(C(=O)[C@H](C)N1CC[NH2+]CC1)C1CC1
",-0.7352,0.7168158940870001,4.133358539274683
"Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccccc4F)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
",1.7226,0.434851041061,2.4105292343681004
"COC[C@H](NC(=O)[C@@H](C)c1cccnc1)c1ccc(F)c(F)c1
",2.9672,0.881508714136,3.0383954045087505
"O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(-n2ccnc2)cc1
",3.75,0.7322799846410001,2.0937698221039938
"Cc1cnc([C@@H](C)NC(=O)NCC(=O)NC2CCCCC2)s1
",2.26062,0.778357858218,2.8376614156991677
"CCCNC(=O)C(=O)NCCc1csc2nc(-c3cccs3)nn12
",1.7042,0.657829991208,2.6283699277358377
"CCc1nn(CC(=O)NCCC[NH+]2[C@@H](C)CCC[C@H]2C)c(=O)c2cc3occc3n12
",1.1567,0.5754692524989999,4.600143161002247
"CC(=O)c1ccc(NC(=O)[C@H](C)n2nc(-c3ccco3)oc2=O)cc1
",2.4986,0.713676035213,2.788592548854244
"CCC[C@H]1c2cccn2CCN1C(=O)Nc1ccc(C)cc1C
",4.4938400000000005,0.8516317376610001,2.8010842640115343
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](CCC(C)(C)O)C1
",0.7471,0.657273064051,4.6415578346660515
"CN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccncc1Cl
",3.6744,0.8203356720180001,2.6080486487134777
"C[C@H](OC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(=O)NCC(F)(F)F
",3.8238,0.7815163143549999,2.6387728591322013
"COc1cc(Br)c(CNC(=O)C2CC=CC2)cc1OC
",3.0487,0.828853994917,2.256892443743085
"Cc1nc(NCCNC(=O)C(C)(C)C)c2c3c(sc2n1)CCCC3
",3.45272,0.814546764608,2.539951288490592
"CCN(CC)C(=O)Nc1nc2c(OC)cc(N)cc2s1
",2.7608,0.8449199493999999,2.4004620890977306
"CC(C)CC1(CNC(=O)N[C@H](C)CC(=O)[O-])CCCC1
",1.4206,0.74880578021,3.540823994515925
"CC(C)=CCN1CCN(CC(=O)NCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
",1.0522,0.744420678986,3.2489005331502665
"NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1cc(Cl)ccc1O
",1.4294,0.790878035968,2.840563580236948
"CC[NH+](CC)[C@H]1CCN(C(=O)c2oc(C)nc2C)C1
",0.43064,0.877895019437,4.309668582491213
"CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)/C=C/c1ccccc1)C2
",4.0308,0.8036914509190001,3.9301983574629102
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)/C=C/c1ccco1
",4.0358,0.7530196084890001,2.711414748717891
"CCn1c([C@@H](C)N[C@@H](C)c2ccccc2F)nc2ccccc21
",4.6071,0.7126603864450001,2.7990591434140764
"O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
",3.8529,0.216216493636,2.5222231248571223
"Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1
",4.61372,0.595983100916,3.2473791012316493
"COc1ccc2c(c1)C[C@H](C(=O)N1CCc3ncccc3C1)CO2
",2.2262,0.8521179050419999,2.8170927979863
"Cc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)c2C)cc1F
",4.19156,0.465407751686,2.8038345685600508
"COc1ccc(NC(C)=O)cc1NCc1csc(C)n1
",3.03062,0.8787291435279999,2.021628982204625
"CC[NH+]1CCN(c2ccc(CNc3cc(C)nc(COC)n3)cc2F)CC1
",1.40742,0.7755532639120001,3.441554932866993
"COc1ccccc1NC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O
",3.6677,0.376005387631,2.9509051305613365
"CC[C@H](CCO)NC(=O)Nc1nnc(Cc2cccc(F)c2)s1
",2.5505,0.722524588205,2.832838820224554
"CC(C)C[C@@H](CNc1ccc(C(N)=O)cc1)C(=O)[O-]
",0.6096,0.767097486299,2.9545882135388983
"CC(=O)N[C@@H](CC(=O)N1CCN(C)C[C@@H]1c1ccccc1)c1cccs1
",2.8307,0.87326225771,3.0218882330048142
"O=C(CC1CCCC1)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1
",4.7386,0.7570944683130001,2.87409975973393
"N#Cc1ccccc1OCc1nc(-c2cccc(C(F)(F)F)c2)no1
",4.20608,0.680241998415,2.1919710628288644
"COc1cccc2ccc(N3CCC([NH+]4CCC[C@H](O)C4)CC3)nc12
",1.2518,0.8919275993979999,4.136058115735796
"COc1ccc(S(=O)(=O)Cc2nc(-c3ccco3)no2)cc1OC
",2.3207,0.667748952731,2.303694116207213
"N#Cc1cccc(NC(=O)NCc2nc(-c3ccccc3)cs2)c1
",4.0034800000000015,0.729920171019,2.0237378589350734
"C[C@@H](CNC(=O)C1CCN(C(=O)C(C)(C)C)CC1)N1CCc2ccccc21
",2.8385,0.8792215837540001,2.791061648141996
"CCCOc1cc(C)ccc1NC(=O)c1cccc(F)c1Cl
",4.82862,0.8188504890430001,1.9224297884604018
"Cc1ccc2c(NC(=O)COc3cccc4c3OC(C)(C)C4)cccc2n1
",4.27422,0.721983462091,2.260472615184675
"CCn1cc(C(=O)Nc2cc(C)nn2Cc2ccccn2)cn1
",2.10352,0.785772234912,2.3953775352115976
"COc1cccc2c1OC[C@H](NC(=O)Cc1ccccc1C)C2
",2.66602,0.940502140022,2.5803680187183677
"CCOCCCn1c([S-])nnc1-c1ccccc1Cl
",2.9309,0.601475352525,2.7615386871142604
"COc1ccc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C32)cc1COc1cc(C)cc(C)c1
",4.76462,0.72325052266,3.769657801649252
"CCN(CC)C(=O)[C@@H]1CCCN(C(=O)[C@@H]2C=C(COc3cccc(F)c3)N=N2)C1
",3.0298,0.695853170355,3.6961087976621463
"COCCNc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-]
",2.1373,0.49739036969,2.4029551575892185
"C[C@@H](O)CC(C)(C)CNC(=O)Nc1cnn(-c2ccccc2F)c1
",2.93,0.7530511727439999,2.970661749035252
"CC1(C)CCC(NC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)CC1
",2.0177,0.840138965105,2.9848870096539173
"Cc1ccc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc1C
",3.84244,0.6775471835410001,2.3118126728677915
"COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NCC(C)C
",3.6443,0.669268835714,1.9776494244582423
"C[C@H]1C[NH+](Cc2ccccc2)C[C@@H](C)C1NC(=O)N(C)C1CCS(=O)CC1
",1.2784,0.8204252889210001,4.949733012376153
"O=C(C[C@@H]1CCCO1)N[C@H]1[C@H]2CCCC[C@@H]2[C@@H]1c1ccccc1
",3.6441,0.897098721277,3.569686753143041
"Cc1cccc(OCc2ccc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)o2)c1
",2.42612,0.8152793026999999,2.8026068345685293
"Cc1ccc(-c2nc(CC(=O)NC3CCCCCCC3)cs2)o1
",4.48312,0.858631648415,2.2443794974284845
"CCOC(=O)c1ccnc2nc(N)sc12
",1.4502,0.787283923324,2.5180627891335874
"C[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)[C@H]1CC(=O)N(C)C1)C1CC1
",3.2357,0.8197656871,3.233109827671376
"Cc1ccc(OCc2cccc(C(=O)N(C)c3nccs3)c2)cn1
",3.70212,0.6912825701549999,2.32605822205022
"Cc1ccccc1CC(C)(C)NC(=O)Cn1ccc(C(F)(F)F)n1
",3.34782,0.891177651205,2.4776500820965275
"C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CC[C@H](C[NH+]2CCCCC2)C1
",0.5032,0.706036261776,3.899377006393588
"O[C@H](CSc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
",4.042,0.689217497306,2.510929476390372
"O=C(c1cnn2c1OCCC2)N1CCC(COc2cccc(Cl)c2)CC1
",3.2502,0.809414433031,2.6209292870345102
"O=C(CCC1CCN(C(=O)[C@@H]2CC=CCC2)CC1)N1CCN(c2ccccc2)CC1
",3.7103,0.677064266948,2.7712774533078988
"CC(C)C(=O)N[C@@H]1CCC[NH+](Cc2ccccc2N(C)C)C1
",1.0721,0.865218128787,4.1374693063446255
"O=C(CCCOc1ccccc1)Nc1ccc(F)cc1Cl
",4.2768,0.7760035804090001,1.6222013127398611
"CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
",4.4318,0.473994703344,2.4239512361766438
"CCCC(=O)N1CSC[C@H]1C(=O)N1CCc2cc(F)ccc2C1
",2.412,0.851160179631,2.9381526663783983
"C[C@@H](c1cccs1)S(=O)(=O)Cc1nnc(-c2cccc(F)c2)o1
",3.6132,0.68330922487,3.0335441456683405
"CCC(CC)S(=O)(=O)/N=C(\[O-])[C@H]1C[C@@H]1c1cccc(F)c1
",2.2064,0.598789814319,3.9679580702869237
"C[C@@H](NC(=O)N(C)[C@H](C)Cc1cccs1)c1nnnn1-c1ccccc1
",3.0574,0.715069724726,3.2386946779112593
"Cc1cn([C@@H]2CCOC3(CCCCC3)C2)nc1N
",2.82812,0.826630937092,3.9275437571797447
"CCCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2sc3c(c2c1=O)CCC3
",3.1325,0.541912172976,3.2286406281206568
"Cc1noc(-c2cc[nH+]c(N(C)[C@H]3CCc4ccccc4C3)c2)n1
",2.85282,0.7387298241689999,3.8060068639203664
"CC/[NH+]=C(/NCC1CC[NH+](C)CC1)N[C@@H]1CC[C@H](SC)C1
",-1.1691,0.402521062545,5.509102280813241
"CC[C@H](C)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
",2.3225,0.826245768839,2.477452297609677
"Cc1ccc(CN(C)S(=O)(=O)c2ccccc2Cl)s1
",3.53062,0.845080673046,2.108360186128067
"Nc1ccc2c(c1)CC[C@H]2NC(=O)[C@H]1COCCO1
",0.7877,0.785427963018,3.2234831283811127
"O=C(NCCOC1CCCC1)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.3464,0.7605205105439999,4.248074576166669
"CCn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n1
",3.8275,0.905892118967,2.128345644723668
"CCCCCC[NH2+][C@@H]1CCCS[C@@H]1C
",2.4142,0.674724142139,4.6752596306885925
"CCc1nn(-c2ccccc2)c2c1-c1cc(OC)c(OC)cc1[C@]1(N2)C(=O)Nc2ccccc21
",4.7401,0.447065853982,3.74909037397916
"O=C(COc1ccccc1F)N1CCC[C@@H](c2cnccn2)C1
",2.4007,0.869462750941,2.6662678725958333
"O=C(CCc1ccc(Cl)s1)N(CC(F)(F)F)c1ccccn1
",4.3246,0.7721311605619999,2.54645551355498
"C[NH+](C)[C@@H]1CCC[C@@H](NC(=O)c2occc2Br)C1
",1.2276,0.8915577025370001,4.392199317142216
"O=C([O-])Cn1nc(-c2ccco2)ccc1=O
",-0.7468,0.7079721176229999,2.773813090732947
"O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
",2.3272,0.642122955029,2.099488192351592
"CCN(CC)C(=O)c1ccc(C(=O)N(CC2CCC2)c2ccccc2)cc1
",4.6155,0.68758270211,2.0485498484776965
"CC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
",-1.887,0.539408421923,2.3997348101946785
"c1ccc(CNc2cc(-c3ccc4c(c3)CNCC4)c3cc[nH]c3n2)nc1
",3.8827,0.502806762271,2.6480251071371668
"Fc1ccccc1[C@@H]([NH2+]Cc1ccoc1)C1CCCC1
",3.4136,0.871275984889,3.6975719301960632
"Cc1n[nH]c(C)c1C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-1.32136,0.79010923153,3.1802549564645584
"Cc1ccc(NC(=O)CN2CCN(c3ccccc3)C2=O)cc1Cl
",3.52912,0.901433939022,1.9461803153022357
"CC(C)N[C@]1(C#N)CC[C@@H](Sc2nncn2C)C1
",1.7200799999999998,0.904559157573,4.146659932526832
"CCC1(CC)CC[NH+](Cc2ccc(C[NH2+]C(C)C)cc2)C1
",1.7534,0.76914876772,4.851316704389337
"C[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)CCc1ccccc1
",3.6756,0.796545170861,2.570915700530543
"C[C@H]1CCCCN1C(=O)NC[C@H]1CC[C@H](C(=O)[O-])O1
",-0.1321,0.7976918382989999,3.7957024003124364
"CCOC(=O)c1csc(NC(=O)[C@@H]2CC(c3ccccc3)=NO2)n1
",2.4515,0.84046586413,2.7447893866150626
"O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",3.6263,0.773158055819,2.684450830465813
"C[C@H]1[C@@H]([NH3+])CCN(c2ccccc2Br)[C@@H]1C
",2.2943,0.8439857032800001,4.058847973830407
"CCOC(=O)CC[C@H](C)NC(=O)c1ccc2[nH]c(C)c(C)c2c1
",3.24634,0.7907777247509999,2.5831285581789056
"C[C@@H](c1ccco1)N(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C1CC1
",3.9141,0.834341921775,3.0306313196596677
"FC(F)(F)c1cccc(NC(=S)Nc2ccccc2[S-])c1
",4.4201,0.602759152522,2.5823879175143962
"CC(C)[C@@H](CNC(=O)N[C@@H]1CCCC1(C)C)N1CC[NH+](C)CC1
",0.7192,0.709550800356,4.532307664124135
"Cc1ccccc1Cn1nnc(-c2ccsc2)n1
",2.75832,0.7194314905529999,2.2392322619861087
"CCn1nc([N-]S(=O)(=O)c2cccc3nonc23)c2cc3ccc(C)cc3nc21
",3.84312,0.429943461557,3.359323308916963
"CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)[C@H]1COc2ccccc2O1
",4.9327,0.5299348115779999,2.755927604253822
"Nc1ccc(SCCc2ccccc2[N+](=O)[O-])cc1F
",3.6509,0.384616645009,2.2393251360507804
"O=C([O-])c1ccc(O[C@@H]2CCS(=O)(=O)C2)cn1
",-0.989,0.723260214867,3.4822144972771003
"COc1cccc2c1OCC[C@H]2NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",1.3267,0.727107361291,4.431108577384096
"O=C1CN(Cc2cscn2)[C@H]2CCCC[C@@H]2N1
",1.3861,0.872766640569,3.532185242221628
"CC(=O)c1c[nH]c(C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)c1
",3.2175,0.806344518399,3.2459426291591003
"C#CCN1CCC(C(=O)N[C@@H](c2ccc(Cl)cc2)C(F)(F)F)CC1
",3.4048,0.819825021113,2.8559820287555318
"O=C(Nc1ccc(F)c(F)c1F)C(c1ccccc1)c1ccccc1
",4.8745,0.644592745493,1.9152469024821688
"Cn1cc(C(=O)Nc2ccc(OC(=O)C[C@@H](O)c3ccccc3)cc2)cn1
",2.7015,0.515117651248,2.5542576041859526
"COc1cc2c(cc1/C=C(/C#N)C(=O)c1sccc1C)O[C@H](C)C2
",4.1784,0.457613187505,3.170926919685497
"O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)c1ccc(F)cc1
",4.1422,0.5718813058259999,2.046569654145713
"CCc1ccc(C(=O)N(CC)CC(=O)NC)cc1S(=O)(=O)N1CCOCC1
",0.478,0.7367004923980001,2.3360872923993523
"CCOc1ccc(C(=O)N(CC)c2ccc(C#N)c(Cl)c2)cc1
",4.2770800000000015,0.7892539647679999,2.0506138114353725
"Cc1ccc([C@@H](C)NC(=O)NCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)o1
",2.2892200000000003,0.6704381215990001,4.478113572694407
"O=C(Nc1cc(F)ccc1F)N[C@H](CO)Cc1ccccc1
",2.6899,0.7917505637800001,2.3171844926222445
"CCOC(=O)CS(=O)(=O)N1CCC(CC(=O)[O-])CC1
",-1.2687,0.59690773104,2.821968400538092
"CO[C@H](CNC(=O)N[C@@H](C)CS(C)(=O)=O)c1ccc(F)cc1
",1.2455,0.7961245649359999,3.0644769067464463
"Cc1nccc(-c2cccc(NCC(=O)N3c4ccccc4CC[C@H]3C)c2)n1
",4.23182,0.714615378645,2.780382410453816
"CN1/C(=C\C(=S)NC(=O)c2ccco2)C(C)(C)c2ccccc21
",3.6483,0.657951196749,2.754677753743064
"CCn1nc(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)ccc1=O
",0.6996,0.874717388637,2.833692768634462
"CCOC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21
",1.8514,0.823379841718,2.621795118299607
"CCCNS(=O)(=O)c1ccc(NC(=O)CC2CCCC2)cc1
",2.8937,0.80297176561,1.8898015209584715
"Cc1ccccc1[C@H]1CC(=O)c2c(C)nc(NCCCN3CCOCC3)nc2C1
",3.14034,0.749244318849,2.971737772660365
"O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCO[C@@H]2CCCC[C@H]21
",4.0349,0.788006984121,3.17193645753704
"CN[C@]1(C#N)CCC[C@@H]1CC[NH+]1CC[C@@H]2CCCC[C@@H]2C1
",1.75338,0.8342146821359999,5.450803611505614
"C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
",3.1995,0.85438359124,2.98891468830627
"C[NH2+]C[C@@H](OC(C)C)c1ccc(C)cc1
",1.65432,0.78860942218,3.6082549514493536
"C=CCNc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1[N+](=O)[O-]
",4.21812,0.394953483787,2.336441051994628
"COc1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1
",2.1861,0.6143798655730001,2.2336880247220847
"O=C1CO[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2N1Cc1ccc(OC(F)(F)F)cc1
",3.3361,0.6783770781559999,3.1793584849744656
"COc1ccc2c3c([nH]c2c1)CCN(C(=O)c1ccccc1)CC3
",3.4175,0.7702195607699999,1.9897079688251849
"C[C@@H]1CN(CC(=O)N(CCC#N)CCC#N)C[C@@H](C)S1
",1.46816,0.7489279806839999,3.6524557145137675
"NC(=O)CONC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
",0.8768,0.721735436736,2.4022300811057224
"CC(=O)c1cccc(OCCCC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c1
",2.9779,0.603404893539,3.4542325428505247
"Cc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)CS(C)(=O)=O
",0.62192,0.811368848571,2.612590887155724
"CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1ccc(N)cc1C#N
",-0.51402,0.662900169643,4.473868806012178
"COCCCC(=O)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",2.6145,0.719524331743,2.762404500697926
"C[NH2+][C@H](Cc1ccn(C(C)C)n1)C(C)(C)N1CCOCC1
",0.6791,0.854262864658,4.021195232465588
"C=CCOc1cccc(C(=O)N2CCc3nnc(CNC(=O)c4ccccc4)n3CC2)c1
",2.4714,0.580357132378,2.336749831725962
"C=C(C)Cn1c(SC[C@@H]2C=C(O)N=N2)nc2sc3c(c2c1=O)CCCC3
",4.2388,0.452951479576,3.8529464896969485
"CS[C@H]1CC[C@@H](NC(=O)N2CCCN(c3nc(C)cs3)CC2)C1
",2.95732,0.8979885717939999,3.3642622095786816
"O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2Cl)no1
",2.3845,0.628399212957,2.33865312158574
"Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)nn1-c1ccccc1F
",3.69752,0.608445365905,2.382561441158959
"CC[NH2+][C@@H](CCCc1ccccc1)[C@]1(C)CCCO1
",2.5303,0.801316662724,3.9961488626468467
"CN(CCOCC1CC1)c1nc2ccc(N)cc2s1
",2.7413,0.64797956347,2.4457694563450296
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)N[C@@H]1CC=CCC1
",2.9721,0.856228640498,2.902351996391316
"COc1cc(Cl)ccc1C(=O)NNC(=O)c1cc(C#N)cn1C
",1.63358,0.8420348710259999,2.390717794951856
"CCCCS(=O)(=O)N1CCN(c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)CC1
",1.11144,0.6961059645059999,3.20039826352661
"COc1cccc([C@@H](CNC(=O)N2c3ccccc3C[C@H]2C)[NH+](C)C)c1
",2.0416,0.8672351855700001,3.7058367905191263
"Cc1ccc(-n2nnnc2SCc2cc(C)on2)cc1
",2.55944,0.685391722844,2.2185073073277763
"CCCCN1C(=O)/C(=N/NC(=O)c2ccc(C)nc2)c2ccccc21
",2.67082,0.849768424972,2.223977130001128
"CCC[NH+]1CCC([C@H](C)[NH2+]C2CCC(C)CC2)CC1
",1.2219,0.757181369615,5.386149450341311
"CCOc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
",3.4730000000000003,0.843605396789,1.8338045414387116
"O=C(NCCCn1cc[nH+]c1)[C@H](O)c1ccccc1
",0.5421,0.75898710516,3.6316143920662527
"C#CCN(CC#C)C(=O)CN(C)S(=O)(=O)c1ccccc1
",0.4021,0.730502487465,2.60036345848885
"CCCc1nc(C)sc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1
",3.62082,0.656976880537,2.447307677029519
"C[NH+](CC/C(N)=N/O)[C@H]1CCOC2(CCSCC2)C1
",0.0824,0.304553796249,5.589886572260845
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)c(O)c2)n2ncnc2N1
",2.6169,0.530701734563,3.074225636153985
"CC(C)[C@H](c1ccccc1)[NH+](C)CCC(=O)N1CCC[C@@H]1C
",2.2994,0.858216770794,4.024359007222197
"CCOc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
",3.1203,0.484790939108,1.8558975571473064
"CCOCCn1/c(=N/C(=O)c2ccn(CC)n2)sc2cc(F)ccc21
",2.8359,0.629247205021,2.619577346685851
"CO[C@@H]1CCCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1
",1.4213,0.922419986321,3.689792097624535
"C=C(C)C(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1
",3.1591,0.590402776057,1.7709982626092042
"CCc1ncc(C(=O)Nc2ccnn2[C@H](C)C(C)C)cn1
",2.7048,0.913156232922,3.059429449972217
"CC1(C)CCCC[C@H]1[NH2+][C@H](CC#N)c1ccccc1
",3.17358,0.871310027164,4.090057860315845
"COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC
",3.6238,0.6950774733339999,2.569956177712198
"COC(=O)Cn1nnnc1SCc1nccs1
",0.5949,0.592128226642,2.61153126001952
"C[C@H]1CCCCN1C(=O)C[NH+]1CCC[C@@H]1C[NH+]1CCCCC1
",-0.4965,0.7489514190909999,5.559288152871628
"CC[NH+](CC)C[C@@H](C)Nc1ccc([N+](=O)[O-])c(N)n1
",0.2971,0.499080637379,4.187072376434826
"CON(C)C(=O)C1=NC=C(c2csc(C)n2)C1
",1.6569200000000002,0.773979435342,3.3345140450156787
"CCC[NH2+][C@@H](Cc1ccc(F)c(F)c1)c1cc(C)oc1C
",3.43184,0.850801455584,3.7507273279563034
"Cc1cccc(/N=C(/N)NC2=N[C@@H](CC(=O)Nc3ccc(C)c(C)c3)C([O-])=N2)c1
",1.67346,0.545404155938,3.5454107274833198
"COCCN(CC(C)C)S(=O)(=O)c1ccccc1Br
",2.7422,0.7557779257739999,2.1466996222575485
"COc1ccc(N2C(=O)C(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1
",3.4372,0.428379381764,2.449035488215337
"Cc1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)c1nc(C(=O)Nc3cccc(F)c3)nn12
",4.44572,0.4101201949,2.459070014301556
"CNC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ncccc23)c1
",3.5001,0.74957723263,1.830121039284137
"O=C1OC(c2ccc(Cl)cc2)=N/C1=C/Nc1ccc(O)c(C(=O)[O-])c1
",1.666,0.492892447938,2.7555793680447738
"CC1=CC(=O)[C@H](C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C(=O)O1
",2.2969,0.480035827529,3.3646099112008847
"CCCn1nc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)ccc1=O
",3.1115,0.797545731405,2.168841299971648
"O=C(C[NH+]1CCCC1)NC[C@@H]1COc2ccccc2O1
",-0.3787,0.8178029997830001,3.9862055677449546
"Cc1cccc(C(=O)[O-])c1O[C@H](C)[C@H](C)O
",0.50662,0.823077425061,3.544481201663469
"C[C@H](c1ccco1)[NH+](CC(=O)N1CCCCCC1)C1CC1
",1.7905,0.904386935555,4.0427807423517015
"COC(=O)c1ccc(Cl)nn1
",0.9166,0.600249371291,2.1341111055279978
"CCCCCOc1ccc(C(N)=S)cc1
",2.8898,0.58990214096,1.6582430089138072
"Cc1noc(C)c1CNc1cnc(C(=O)[O-])cn1
",0.05704,0.836307956143,2.9827892721457605
"Cc1cc2nc(-c3ccc(=O)[nH]c3)[nH]c2cc1C
",2.53504,0.683949053178,2.3797385029149907
"COc1ccc(CN(C)C(=O)C[NH+]2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1
",2.9058200000000003,0.655846764284,3.2217772527739705
"CCC(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1
",0.0056,0.840107547678,3.0767133228639656
"COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1
",3.8754,0.776831372511,1.8942967971559683
"COc1cc2c(cc1OC)[C@@H](c1ccccc1F)N(Cc1ccncc1C)CC2
",4.69402,0.602785112499,2.7707665095860885
"O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
",4.0504,0.402106925889,2.2027467737123576
"CN(C[C@@H]1CCC[NH+]1C)c1ccc(C#N)c(C(F)(F)F)c1
",1.69038,0.928024608755,4.4441224427565595
"C=C1CCN(C(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)CC1
",2.0558,0.637592131984,3.145770318078148
"FC(F)(F)c1nc(SCCOc2ccccc2)c2ccccc2n1
",4.8197,0.358941288048,2.1377605631873418
"CN(C(=O)CC1CCC1)c1ccccn1
",2.2346,0.7579748339319999,2.2105759759467745
"CC(C)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
",2.6414,0.7332760033939999,2.312507009575084
"CCc1ccc(C(=O)N2CCCC[C@@H]2[C@H]2CCCC2=O)s1
",3.6744,0.8309699975139999,3.1356661269670862
"CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3ccccc3)c2C)C1=O
",2.08754,0.470255095647,2.2475694677951883
"CC1(C)C(=O)NC(=S)N2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)N21
",0.7754,0.7832412236740001,3.219790076092808
"COC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2C(C)C)c1
",4.3766,0.6931431352040001,1.8945870221298196
"COC(=O)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1c1ccc(OC)cc1
",2.7855,0.79498353389,2.8668629123348897
"CCc1ccccc1Oc1ccc([C@H](C)[NH2+]C)cc1F
",3.4346,0.8692828050120001,3.1747856245525536
"COc1cccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c1
",2.5411,0.6670273888830001,2.6023046984222593
"CCNC(=[NH2+])N(C)C[C@H]1CCC[NH+]1CC
",-2.29,0.386257326664,5.773781310141835
"C[NH+](C)[C@@H](CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cccs1
",3.6425,0.6359504872439999,3.5191916806707795
"O=C(NCc1ccccc1Cl)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
",3.8335,0.627005591382,2.704053071217229
"CCc1ccc([C@H](CO)NC(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)cc1
",3.3069,0.691072072755,2.874248411369047
"CCCc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
",4.3727,0.699950851953,1.6986814514536075
"CCCNC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",1.8164,0.845466626665,3.1690544653249813
"Cc1ccc(NC(=O)[C@H]2CN(c3ncc(F)cn3)CCN2)cn1
",0.73602,0.883570515394,3.01241627046662
"CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccccc2Cl)[nH]n1
",2.6206,0.747237957033,2.735700909874412
"CCc1cc2c(N(C)Cc3ccc(Cl)nc3)ncnc2s1
",3.9385,0.660178882237,2.5929366973552472
"CN(CC(=O)NC1CCCCC1)S(=O)(=O)C1=CN=C(C(=O)N2CCCC2)C1
",1.0054,0.7342532583849999,2.8823379051578595
"CC(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)N(C)C)cc3[C@H]3C=CC[C@@H]32)cc1
",4.8868,0.716626275784,3.3979994853179503
"COc1cc(CO)ccc1OC[C@@H]1CSc2ccccc21
",3.4558,0.898253871048,2.7634400078710755
"S=c1[nH]c2cccnc2n1CCCOc1ccccc1
",3.56299,0.561597833747,2.116625834504866
"CCn1c([C@H](C)[NH2+][C@@H](c2nnc3ccccn23)C(C)C)nc2ccccc21
",3.1206,0.564883244559,3.8628167301112
"CNc1ccccc1C(=O)OCc1ccc(C(=O)OC)cc1
",2.8719,0.853415197815,1.7092320420502816
"CC(C)[NH+]1CCC[C@H]1c1nc(N(C)C)ncc1I
",1.2754,0.833446240183,4.976214714316471
"CCCCN/C(NCc1nc(C)c(C)o1)=[NH+]\C
",-0.16286,0.39153706554,3.4997045523806545
"O=C([C@@H]1C[C@@H]1c1cccc(F)c1)N1CCC[C@H](c2cn[nH]c2)C1
",3.0585,0.93552456472,3.4648356966724823
"C[C@H](CCSc1ccccc1)C[C@@H](C)O
",3.5758,0.727102038629,2.832719691272901
"Cc1c(C(=O)N(C)CCC(C)C)cnn1-c1ccc(C(F)(F)F)cn1
",3.71262,0.7992889284379999,2.4562202373247484
"COc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1OC
",5.0334,0.53947578703,1.894849732378642
"COC[C@H](C)[NH2+][C@H](CO)c1cc(F)c(F)c(F)c1
",0.7356,0.756967594844,4.266863124834525
"CC[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CC[NH+]1CCCCC1
",-0.9472,0.600320160127,5.758788629546612
"Cc1cccc(O[C@H](C)CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
",2.42882,0.748720597822,2.6984600492411808
"O=C([O-])CNC(=O)CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O
",-0.2719,0.7668250539270001,2.6147991136331736
"CC(C)[C@H](CO)Nc1cc(C[NH3+])c2ccccc2n1
",1.4055,0.768658501983,3.348521535488868
"Cc1nc2c(s1)[C@@H](N(C)Cc1ccccc1-n1cccn1)CCC2
",4.14662,0.689017449331,3.2274275232610243
"CCn1cc(S(=O)(=O)N2CCC[C@@H]2c2nnc(-c3ccc(C)s3)o2)cn1
",2.84872,0.656733097273,3.2289452422957017
"Oc1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@H]3C=CC[C@@H]32)cc1
",5.5255,0.6550124323709999,3.447661367157343
"Clc1ccc(-c2nnc(SCc3cn4ccccc4n3)o2)cc1
",4.33,0.495013211729,2.309682985643517
"O=C(NCc1nccn1Cc1ccccc1)NC[C@H]1CC[NH+](C2CC2)C1
",0.7978,0.699875755588,4.005242522314368
"C[C@@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccc(F)cc1N(C)C
",2.5512,0.840326890477,3.873663329613788
"CC[C@@H](C)N/C(N)=[NH+]/Cc1cccc(Br)c1OC
",0.7411,0.564207200527,3.7397454984811316
"O=C1C[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)[C@H]2C(=O)N=C(c3ccccc3)N=C2N1
",4.5242,0.584341106754,3.3848618211638053
"C[C@@H](Oc1cccc(Br)c1)C(=O)NCc1ccco1
",3.1258,0.907152693104,2.3823007323925958
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1
",2.2481,0.920189676963,3.2470519974124312
"CN1CCCc2cc(CNC(=O)CCOc3ccc(C=O)cc3)ccc21
",2.9668,0.7710436563609999,2.173915027925199
"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N[C@H]1[C@@H]3CCO[C@@H]3C1(C)C)C2=O
",1.90922,0.8447443773700001,3.7925129840914327
"C=CC[n+]1c(N)sc2cc(SC)ccc21
",2.6789,0.503093123459,3.2849386133094107
"C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2nccs2)CC1
",1.2978,0.8302820389899999,2.7396453106464542
"CC[C@H](NC(=O)COCC[NH3+])c1cccs1
",0.5739,0.7009023532449999,3.4506730847292286
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])C[C@H](C)c2cccc(F)c2)s1
",2.54034,0.608382785459,3.5494984270197434
"NC(=O)N[C@H](CC(=O)NCCc1cccc2ccccc12)c1cccs1
",3.3597,0.586863913645,2.593832868075328
"COc1cc(OC)cc([C@H]2SC(N)=C(C#N)C(N)=C2C#N)c1
",1.92196,0.8796287488619999,3.5605295050291925
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@H](C)CCC(C)(C)C)C1
",3.1859,0.781622995764,3.016806241818154
"CC[C@@H](C)NC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O
",3.34812,0.749093597964,2.6287723290740233
"CC[C@H](Oc1ccccc1F)C(=O)Nc1cc(C)c(NC(C)=O)c(C)c1
",4.19704,0.781173481172,2.566946211520616
"COc1ccc([C@H]2Nc3c(C(=O)Nc4ccc(C)c(C)c4)cccc3[C@H]3C=CC[C@@H]32)cc1
",6.39084,0.478700544806,3.260722900957062
"C[NH2+]C[C@@H](C)C(=O)NCCNC(C)=O
",-1.932,0.465970365676,3.7688747169025563
"CC(C)CN1C[C@H](c2[nH]cc(-c3ccc4ccccc4c3)[nH+]2)CC1=O
",3.6209,0.7582331886310001,3.70053507632677
"NC(=S)N1CCN(c2nccs2)CC1
",0.5087,0.723832214499,2.4685028933844464
"O=C(NCC(O)(c1cccs1)c1cccs1)Nc1ccc(C(F)(F)F)cc1
",4.886,0.534875658253,2.663805516493891
"COc1ccccc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@H](c1ccccc1OC)C=2C(N)=O
",0.6282,0.448555961153,3.587172144111607
"COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
",4.2549199999999985,0.293379150605,2.4097115168621404
"CCOc1ccc(-c2c(C)sc3ncnc([NH+]4CCC[C@H]4C(=O)[O-])c23)cc1
",1.49412,0.729218714342,4.3527170298115
"O=C([O-])c1cccc(OCC(F)F)c1
",0.6940000000000001,0.732385495255,2.662105282048413
"C[C@@H]1C(=O)N[C@@H](C2CC2)C(=O)N1c1ccn(C)n1
",0.05,0.826173668018,3.6386479953211808
"CC[C@@H](CO)[NH+]1CCN(Cc2cc(O)ccc2Br)CC1
",0.6261,0.747867350324,4.2350177674096985
"CN(CC1CC1)C(=O)c1nccn2ccnc12
",1.2113,0.8056725502169999,2.6724348510713263
"O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)C3CC3)CO[C@H]12
",3.0884,0.7309830390369999,3.4760667865291937
"C[C@H](NC(=O)c1cccc(CC#N)c1)C(C)(C)C[NH+](C)C
",1.04168,0.8328903000200001,3.7735444935493296
"CC[NH+](CC)CC[C@@H]1CSCCN1
",0.0062,0.673444560702,4.972228060013423
"CC(C)(C)c1nnnn1CC(=O)Nc1ccccc1
",1.6093,0.916416854374,2.040190888372124
"O=C(CCn1ccccc1=O)Nc1cccc(OC(F)F)c1
",2.4785,0.890853622482,2.053900776541596
"C[NH2+][C@H](C)c1ccn(Cc2ccccc2C#N)c1
",1.66228,0.874850960175,3.7481519810741695
"COc1ccccc1/C=N/OCc1ccc(SC)c(OC)c1
",3.9764,0.424602854615,2.251167313230713
"CCc1cc(N2CCC[C@@H](OCc3ccccc3)C2)n2nccc2n1
",3.4773,0.69966967275,2.8894322696739643
"C[C@H](SCc1ccc(-n2cccn2)cc1)C(=O)NCc1ccc(F)cc1
",3.9495,0.662551249866,2.5460359449984034
"CCCC(=O)Nc1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
",2.50854,0.796926483414,2.085592943850159
"O=C(NCc1ccccc1CO)N[C@@H](Cc1ccccc1)c1cccs1
",4.0236,0.570091460547,2.5380924794113597
"Cc1nn(C[C@H](O)c2ccc(Cl)cc2)c(=O)c2ccccc12
",3.09192,0.797948836055,2.4241594305875065
"O=C([O-])CCN1C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2C1=O
",1.4211,0.6786253524889999,2.4910829098038505
"Cc1ccc(NC(=O)Cn2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1
",2.78472,0.6989126225300001,2.420133154645214
"CCc1ccc(N2C(=O)[C@H](Cc3ccc(C)c(C)c3)S/C2=C(\C#N)C(=O)NCc2ccco2)cc1
",5.20152,0.353340724573,3.1152884623800134
"Cn1cccc1C[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1
",2.3589,0.880574211913,4.169241965550866
"Cc1ncc2c(c1CNC(=O)c1ccc(OC(F)F)cc1)CC[NH2+]C2
",1.54092,0.8693619692829999,3.194746577455083
"CC(C)C[C@@H](C)NC(=O)c1c(F)ccc(N)c1F
",2.7114,0.809930723614,2.753258922443189
"C[n+]1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
",3.2603,0.647939031974,2.8120847609086788
"CC1=[N+]([O-])C2(CCCCC2)[N+]([O-])=C1c1ccccc1
",2.6312,0.572193008868,3.7395212452131066
"CC(=O)N1CCc2cc(NCc3csc4ccccc34)ccc21
",4.4224,0.740659684068,2.2189955709072446
"C[NH+](C)CC[C@H](O)c1ccc(Cl)cc1
",0.908,0.776996079836,3.66643021531595
"CCOC(=O)CNC(=O)CSc1nc(C)c(C)c(=O)[nH]1
",0.15814,0.451966769786,2.4119875902632337
"Cc1ccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)cc1
",2.46862,0.510567509701,3.209472115684176
"CCOC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)CC1
",0.9847,0.7750831610340001,2.5059775812712197
"CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
",3.9484,0.6016547325180001,1.7531819946919567
"CCc1nn(C)cc1NC(=O)C(=O)NCC(C)(C)c1cccc(C)c1
",2.32342,0.820049315533,2.6189048560861448
"CCn1c(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc2cc(S(=O)(=O)N(C)C)ccc21
",3.57082,0.560285421846,2.9671004983969382
"CC(C)c1n[nH]c(=S)n1CCNC(=O)CN(C)C(=O)c1cccs1
",2.01399,0.737217011543,2.6286999368571493
"CC(=O)N1CCC(C(=O)Nc2sccc2C(=O)[O-])CC1
",0.3086,0.888780935924,2.5881102009858434
"C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)o1
",3.6524,0.7824863115199999,3.0946550729216544
"Cc1ccc(N2/C(=N/C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F
",3.63162,0.6925180803409999,3.3263251203638364
"N#Cc1ccc(F)c(CNC(=O)c2cc(F)ccc2Br)c1
",3.52898,0.898549583151,2.060380755710684
"O=C(C[NH+]1CC[C@@H](N2CCCC2)C1)NC1CCOCC1
",-0.9654,0.732474389172,4.2886028521219215
"O=C(COc1ccccc1F)NCc1cc(Cl)c2c(c1)OCCO2
",2.9455,0.891231046069,2.0943257805786484
"Cc1cc(Br)c(O)c(C(=O)Nc2ccccc2CC(=O)N(C)C)c1
",3.3461199999999995,0.824565765327,2.1475939874219705
"COCCC(=O)Nc1ccc(SC2CCCCC2)cc1C
",4.394819999999998,0.81050133596,2.174065158893708
"CCC[NH+]1CCc2nc(NC(=O)CSc3ccc(C)cc3)sc2C1
",2.53332,0.775229059697,3.820292396648507
"O=C(Nc1ccc(Br)cn1)c1ccc[n+]([O-])c1
",1.7298,0.68235497795,2.427282927994403
"C=CCNC(=S)Nc1cccc(C(=O)N2CC[NH+](C)CC2)c1
",0.1295,0.55972965787,3.301823357186757
"O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)c1cccnc1
",3.868,0.5421473368909999,2.125401770677623
"Cc1nn(-c2ccccc2)c(C)c1SCC(=O)NCc1ccc2c(c1)OCO2
",3.62634,0.629265990378,2.284111818166936
"Fc1cccc(C[NH+]2CCC(c3nnc4ccccn34)CC2)c1Cl
",2.4843,0.7904165633660001,3.569649067726281
"O[C@H]1CCC[C@]1([NH2+]Cc1ccccc1)c1ccccc1
",2.1903,0.8786725584209999,3.701394507923747
"Cc1ccc(C(=O)NC2CC[NH+](Cc3nc(C(C)C)no3)CC2)s1
",1.54022,0.8668433037119999,3.6892237542162616
"O=S(=O)(Cc1ncn(-c2ccccc2)n1)C[C@@H](O)c1ccccc1F
",2.0548,0.7296247115410001,3.0085573406821338
"COc1cc(OC)cc([C@@H](O)CNCc2ccc(Cl)nc2)c1
",2.5754,0.76531287824,2.607323946716537
"C=CCN(Cc1ccccc1)C(=O)Nc1cc(-c2nnco2)ccc1C
",4.26512,0.648077978222,2.3576645663867364
"Cc1nc(N(C)Cc2ccccc2)c2c([nH+]1)CC[NH+](Cc1ccccc1)C2
",1.98172,0.759093217021,4.235196705590877
"COc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)cc1O
",0.1024,0.744933827484,3.853880985618215
"COc1nn(C)c2nc(C)c(CCC(=O)N(C)[C@@H]3CCC[C@H](C)C3)c(C)c12
",3.56344,0.785594330754,3.419443541138011
"O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ncc(Cl)cc1Cl
",4.7346,0.502223226067,2.357805682117741
"Cc1ccc(-c2n[nH]cc2C[NH+](C)CCNS(C)(=O)=O)o1
",-0.45798,0.6698094014329999,4.425156770927125
"Cc1ccc(C(=O)NC[C@H](O)c2cccc(OC(F)F)c2)c(C)c1
",3.36824,0.8346242971100001,2.4892624483359502
"c1ccc(COCCc2cccc3ccnn23)cc1
",3.0936,0.644137397839,2.339155016399012
"C[C@H]([NH3+])c1cc(F)ccc1OCc1cccnc1C#N
",1.97428,0.929341104658,3.2257641959811254
"COc1ccc(S(=O)(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1Cl
",1.74,0.928261151737,2.8662759942340466
"Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+](C)Cc1cccc(N(C)C)c1
",3.22632,0.775010814969,3.734364032124256
"c1ccc([C@@H](NCc2cnc(-c3cccs3)s2)c2ccccn2)cc1
",5.1458,0.494931423075,2.8012558455575403
"Cc1ccc([C@H]2SCC(=O)N2c2ccc(Br)c(C)c2)cc1
",4.84454,0.728449367896,2.6325057526292337
"c1cnc(N2CCC[C@H](CNc3ncnc4[nH]cnc34)C2)nc1
",1.4714,0.760498452877,3.1363090646289784
"O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cc(F)ccc1F
",2.3769,0.676757380865,2.1056354181918118
"O=C(NCCc1cscn1)Nc1ccccn1
",1.9023,0.873354185839,2.2314204279944025
"C[C@@H](OC(=O)c1ccc(Cl)s1)C(=O)NC1CCCC1
",3.0056,0.860728120667,2.524249547099899
"C[C@@H]1CCC[C@@H](N(C)C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)C1
",4.1067,0.831898356767,3.178039998413581
"CN(Cc1cccc(NN)[nH+]1)Cc1cc(Br)cs1
",2.2423,0.6553190194740001,3.8405674621910113
"O=C(CCSc1ccc(F)cc1)Nc1nc(-c2nc3ccccc3s2)cs1
",5.6798,0.402796543518,2.2481094087708358
"CC(C)[C@H]1NC(=O)CCN(C2C(C)(C)C2(C)C)C1=O
",1.7941,0.834089268933,3.3237125913669523
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)Nc2ccc3nccn3n2)C1
",1.0905,0.8969341981919999,4.864259762270887
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@@H](SCCCO)C1
",-0.1496,0.575388394567,4.77221005827514
"Fc1ccccc1-c1noc2c1CN(Cc1cccs1)CC2
",4.1005,0.7013159389839999,2.409022292098
"CCOc1cccc2cc(-c3csc(NC(=O)Nc4ccccc4OC)n3)oc12
",5.6076,0.421829052661,2.2653033830596865
"Cn1ncnc1NC(=O)NC1CCN(c2cccs2)CC1
",1.6671,0.911712374129,2.791808059272018
"CC(C)c1nc([C@@H](C)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cs1
",4.0818,0.819197550736,3.09605381797029
"CN(C)c1ccccc1NC(=O)c1nnn[n-]1
",0.1471,0.8297378717030001,3.3967848510713248
"Cc1cc(C)n(Cc2cccc(NC(=O)CCn3ncc4cc(Cl)ccc43)c2)n1
",4.58014,0.485985672925,2.2875275721236346
"CCn1c(=O)c2c(nc3n(CCOC)c(C)cn23)n(C)c1=O
",0.12412,0.704258371445,2.659624895648296
"CC[C@@H](C)NC(=O)N(C)[C@H](C)c1ccccc1F
",3.3266,0.8597338432420001,2.7988304325268345
"COc1ccnc(N(Cc2ccccc2OC)C2CC2)n1
",2.6628,0.81321342292,2.31066208197063
"COc1ccc(CN(C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
",2.74112,0.538106424947,2.0427033356175066
"CC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
",2.6502,0.643430986787,2.7516537502210863
"NC1=[NH+]C[C@H](c2cccc(F)c2F)N1C1CCCC1
",0.6594,0.840476414601,3.7852699631618254
"C=CCNc1ncnc(Oc2ccc(C)c(C)c2)c1[N+](=O)[O-]
",3.39184,0.489499493315,2.4576063332271083
"Cc1ccccc1CC(C)(C)NC(=O)CNC(=O)c1cc2ccccc2[nH]1
",3.34362,0.616695820808,2.270609362647738
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCCO[C@@H]2CCOC2)C1
",-0.4532,0.579429713361,4.35388591611704
"COC(=O)c1ccc(C[NH+](C2CC2)[C@@H](C)c2ccco2)cc1F
",2.5138,0.831340489761,4.0384014141241344
"Cc1nc(-c2ccc(S(=O)(=O)N3CCC[C@H](Nc4ccccc4)C3)cc2)co1
",3.91522,0.682809946669,2.700243948915354
"C[C@H](C(=O)NC[C@@H](c1ccccc1F)[NH+]1CCCC1)N1C(=O)NC(C)(C)C1=O
",0.3806,0.62693285285,4.345283327920858
"C[C@H]1CCC[C@H](CS[C@@H](C)C(=O)N(C)C)C1
",3.0226,0.748051371116,3.4720973721065485
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+](C)Cc1cccc(Br)c1
",2.2277,0.804109140226,3.837464398527556
"CC[C@H](C)[C@@H](C[NH3+])c1ccc(C(C)C)cc1
",3.1816,0.777682374075,3.4374347922589203
"CCC[C@@H](C)C1OCC(C)(CCC)CO1
",3.6019,0.6783428631559999,3.700997165333032
"CN(Cc1ncnn1C)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
",3.0319,0.619115389807,2.809180882683796
"CCCCN(CC)C(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",2.1738,0.820213936019,3.229186250644303
"Cc1ccc(C)n1CCOCC[NH+](C)C
",0.26604,0.684912682175,3.6764344321247417
"Cc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1
",1.79952,0.667347773128,3.0428954567505753
"CN[C@@H](c1ccc(C)cc1C)C(C)(C)[NH+]1CCCC1
",2.02124,0.8517338408920001,4.2272120736154735
"NC(=O)C1CC[NH+]([C@@H]2OC(=O)c3ccccc32)CC1
",-0.3642,0.7397598438930001,4.146475091366954
"CCNC(=S)N/N=C(\C)c1ccc(N2CCCCCC2)cc1
",3.275,0.499163562884,2.1344112692746697
"COc1ccc(CC(=O)N2CCN(C(=O)[C@@H]3C=C(c4cccc(OC)c4)N=N3)CC2)cc1
",2.7926,0.695662205643,3.0886519370611154
"Brc1ccc(-c2nnc(COc3ccccc3Br)o2)cc1
",4.8406,0.5910290980030001,1.9900226872669735
"O=C(c1cc2sccc2n1C1CCCC1)N1CCCCC1
",4.444,0.769918025755,2.390563471548795
"CS(=O)(=O)N1CCC[C@H](C[C@H]([NH3+])Cc2ccccc2Cl)C1
",1.5547,0.897563487989,3.54662530468592
"CCOc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1
",3.59972,0.619105706296,2.260814921521225
"Cc1nn(C)c(C)c1CC(=O)NCC1(CC(C)C)CCCC1
",3.30214,0.8610170266570001,2.620539511032911
"CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]2C1
",4.8034,0.539273663534,3.075147623375239
"CCc1ncc2c(n1)CN(C(=O)[C@H](c1ccc(C)cc1)N(C)C)C2
",2.4925200000000003,0.8659773562540001,2.970513142417987
"CSCCc1ccc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)cc1
",3.2546,0.824821399301,2.2645958096299807
"CC(=O)N1CCN(Cc2cc(N3CC[C@](O)(C(F)(F)F)C3)cc[nH+]2)CC1
",0.6683,0.861276125798,4.0611421757676345
"COc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
",3.6558,0.8291023975280001,1.9112701336551403
"Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCC(C)(C)C1
",2.70116,0.822002517578,2.7259371144774462
"CC(C)[C@@H](NC(=O)[C@@H]1COc2ccc(F)cc2C1)C(=O)N1CCOCC1
",1.3764,0.8858372162029999,3.0118410054822453
"Cc1cc([C@]2(C)NC(=O)N(CCOc3ccccc3F)C2=O)c(C)o1
",2.88154,0.838579627068,2.841673370641152
"Cc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccc(Br)cc2)cc1
",2.42702,0.479685497441,1.9727639467871607
"CN[C@H]1c2cc(OC)ccc2CC[C@@H]1[NH+](C)CCC(C)C
",1.8313,0.841734819771,4.323870717178049
"C[C@H]([NH2+]C[C@H]1CCCO[C@@H]1C(C)(C)C)c1ccc2[nH]c(=O)[nH]c2c1
",2.3219,0.804767309399,4.435165696689816
"O=C(NC[C@H](O)c1ccc2ccccc2c1)N[C@@H]1CCc2c(O)cccc21
",3.5655,0.558841352371,2.974399178432108
"CCOCCNC(=O)N1CCN(Cc2csc(C)n2)CC1
",1.31522,0.813964302953,2.212998235816785
"Cc1cc(C(=O)CN2CCC(NC(=O)c3cnn(C)c3)CC2)c(C)[nH]1
",1.44214,0.8131559463920001,2.5083068405722475
"CCc1ccc(C2=CCN(C(=O)N[C@@H](C)CS(=O)(=O)CC)CC2)cc1
",2.8709,0.837468290105,2.9549710295040286
"Cc1cccc(C)c1OCC(=O)NC[C@H](C)c1ccsc1
",3.66364,0.860397021523,2.6279811111689995
"Nc1nc2ccc([S-])cc2s1
",1.7843,0.6341523135,3.460904058381597
"O=C(OCC(=O)N1CCOCC1)c1ccc(F)c(F)c1
",0.9804,0.788008088989,1.892145190995832
"CC1(C)COC(=O)[C@@H](Br)C1
",1.723,0.449648732761,3.7231398932161737
"CC(=O)c1cccc(NC(=O)Cn2cnnn2)c1
",0.5144,0.8084951906739999,2.0367611273493806
"C[C@@H](NCc1cnc(N(C)C)s1)c1ccc(OC(F)F)cc1
",3.6613,0.819475100361,2.853323275520996
"COCCOc1ncccc1NC(=O)N1CCC[C@H](C)CC1
",2.7607,0.8449238365109999,2.5754308237105104
"COC(CNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)OC
",3.1676,0.495275824898,2.598981880685717
"COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21
",4.50589,0.690629129276,4.2166160719902335
"C[C@H](NCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
",4.2827,0.826723229331,2.1165722454584373
"C[C@H]([NH2+][C@@H](c1ccccc1)C1CCCC1)c1ccc2[nH]c(=O)[nH]c2c1
",3.4121,0.6433689657549999,3.775233036705236
"CC(C)CC1=C[C@@H](C(=O)N[C@@H](C)C2=N[C@H]3SC=NN3C2)N=N1
",1.9858,0.845145207654,5.409927513913812
"C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3)cc2C1=O
",3.1186,0.5008782986829999,2.4853966346616154
"O=C1Nc2ccccc2/C1=C/c1cccc(C(=O)[O-])c1
",1.5428,0.844204741151,2.4834882650270664
"Cc1cccc(-n2c(C)cc(/C=N/NC(=O)CC[C@H](O)c3ccccc3)c2C)c1C
",4.67488,0.424769353504,2.770711169591616
"O=C(NCC(O)(c1cccs1)c1cccs1)c1ccc(F)cc1
",3.6146,0.7217170561120001,2.509465647099708
"O=C1OCCN1c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
",3.4628,0.854450980967,2.222946797155968
"Cc1nc(NC(C)C)sc1C(=O)n1ccnc1
",2.15682,0.909551445366,2.7089359762759084
"NC(=O)COC(=O)c1cc2ccccc2c2cccnc12
",2.0301,0.590364268044,2.0327028512014
"CC(C)C[C@@H](Cn1nnnc1-c1ccc(F)cc1)C(=O)[O-]
",0.8914,0.800971797748,3.18668515288999
"N#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1nnc(NC(=O)c2ccccc2)s1
",5.67618,0.209580525409,2.6402439913883
"Cn1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
",0.037000000000000005,0.807620696116,2.9096569491979274
"CCC(C)(C)NC(=O)C[S@](=O)c1cc(Br)ccc1OC
",2.8701,0.840297318073,3.1048467327839457
"Cc1cc(C)n2c(CN3CC[C@H]3c3ccc(Cl)cc3)cnc2n1
",3.94654,0.705643723007,3.0664855012358503
"CCCC[C@@H](CC1CCC1)[NH2+]C
",1.9286,0.630748437085,4.009219457502021
"Cc1ccc(/N=C\C=C2OC(C)(C)C(C)(C)O2)c(C)c1
",4.4511400000000005,0.713035820336,3.2388029748786167
"CC(C)CO[C@@H]1C[C@H]([NH2+]CC2(C)COC2)C1(C)C
",1.426,0.7880207401629999,4.751914086372986
"C[C@H]([NH2+]Cc1ccc(N(C)C)c(F)c1)c1nc2ccccc2n1C(F)F
",3.4611,0.71267879602,3.670355637306096
"COc1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
",0.8769,0.837046118794,2.61684504169539
"O=C(NCc1ccc(OC(F)F)cc1)c1cnc2sccn2c1=O
",2.2874,0.766873561377,2.330213573220787
"COc1ccc(S(=O)(=O)N(C)C(=O)C[C@H](C)C(C)C)cc1
",2.5245,0.808086871812,2.70912375428859
"COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1OC
",3.27882,0.729098341382,2.5979129824459264
"CCc1nn(C)c2c1nc(N)n2[C@H](C)c1ccccc1
",2.5237,0.79320336545,3.127352657519588
"COc1cccc(-c2c3c(=O)n(C[C@@H]4CCCO4)ccc3nc3ncnn23)c1
",2.2938,0.54356483837,3.1157436362199213
"Cn1c(Cl)cnc1C[S@](=O)Cc1ccc(C(F)(F)F)cc1
",3.5412,0.835451125471,3.17350458608837
"Cc1noc([C@@H](C)NC(=O)Nc2ccc(C(=O)NC(C)C)cc2C)n1
",2.7073400000000003,0.7682138292820001,2.6774911849240546
"N#CCn1cc(/C=C2\C(=O)N(c3cccc(F)c3)C(=O)N=C2[O-])c2ccccc21
",2.61298,0.642859343856,3.0498439083880164
"COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(C(C)=O)CC2
",3.8512,0.820875521199,2.468069284783086
"C[C@@H]1CC(C(=O)NCCOc2ncc(Cl)cc2Cl)C[C@@H](C)O1
",3.087,0.821664409842,3.258022900291661
"C[NH2+][C@]1(C(N)=O)CC[C@@H](Oc2cc(F)ccc2[N+](=O)[O-])C1
",0.0825,0.607987445088,4.1432333739306495
"CCc1cc(OCc2nc(CCl)cs2)ccc1Cl
",4.6767,0.715176457386,2.2339982314217792
"c1cc(-c2ccsc2)n2nc(SCc3ccc4c(c3)OCCCO4)nc2n1
",4.3064,0.459463130751,2.7152456199576798
"CN1CCc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2C1
",3.07008,0.751061846149,2.532342904389141
"O=C(NCCn1c(=O)oc2ccccc21)N1CC[C@@](O)(C(F)(F)F)C1
",1.3032,0.8746970137190001,3.1547770495709173
"O=C(N[C@@H](C(=O)N1CCCC1)c1ccccc1)c1c[nH]c2nc(-c3ccccc3)ccc12
",4.3234,0.479931181232,2.7408433730534303
"O=C(NCc1cc(-c2ccccc2)on1)c1ccc2[nH]cnc2c1
",3.1479,0.596946101012,2.2266165526357384
"Cc1cccc(N2CCN(C(=O)NCCCN3CCc4ccccc43)CC2)c1
",3.27942,0.798147032704,2.1132743364075037
"CCn1c(=O)c2c(nc3n2CC(C)=NN3CCCO)n(C)c1=O
",-0.5051,0.850882712287,2.9632342784683376
"N#Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",2.62698,0.6772709637109999,2.1007463663804278
"CCc1cccc(NC(=O)CNC(=O)Nc2ccc(C)s2)c1
",3.37912,0.7756405998829999,2.129686136343084
"O=C(c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1
",4.0328,0.576833403502,3.5002628075150373
"C[C@H]1CCc2sc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1
",4.7247,0.6541659411,3.007798054725159
"Cc1ccc(-c2nnnn2C[C@@]2(C)CCCO2)cc1N
",1.79982,0.868685676947,3.3491621861488525
"C[C@@H](NC(=O)CCNC(=O)Nc1ccccc1)c1ccccc1Cl
",3.729,0.72491099218,2.187900354547386
"CCCCNC(=O)C(=O)Nc1c(C)cccc1C(=O)N1CCCC1
",2.08582,0.643092394701,1.9933030680543131
"Cc1ccc(NC(=O)CCNC(=O)NC[C@@H](O)c2ccccc2F)c(Cl)c1
",3.14892,0.574129124454,2.52986226352661
"Cc1ccc(SCC(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1
",4.89772,0.6165647538800001,2.026886984592025
"CN(C[C@@H]1[C@H](O)C(C)(C)OC1(C)C)c1ccccc1
",2.6873,0.905980481103,3.5478349342223297
"CC[C@@H](C)n1ccc(C[C@@H]([NH2+]C)[C@]2(C)CCCO2)n1
",1.5275,0.8563245186220001,4.7323293959583
"C[C@H](CCCl)S(=O)(=O)c1ccc([N+](=O)[O-])c2nonc12
",1.9221,0.471933834141,3.410739379131309
"CCCN(C(=O)c1ccccn1)c1nc(-c2ccc(Cl)cc2Cl)cs1
",5.5687,0.555665643214,2.3123487443023194
"CC[NH+](CC)CCN1C2=[NH+][C@H](c3ccc(Cl)cc3)CN2c2ccccc21
",1.0826,0.80578784223,4.457309175767635
"CCCCN(CCOC)C(=O)Nc1ccc(C)s1
",3.33692,0.8102450999959999,2.407993887530376
"O=C(COC(=O)Cc1ccsc1)NC(=O)NCc1ccco1
",1.4528,0.7924837570829999,2.2661387418021413
"C[C@H](CC(=O)NNc1ccc(Br)cc1Cl)n1cccc1
",3.9984,0.767471088626,3.013371613563544
"CCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)C(=O)Nc1ccccc1C(C)(C)C
",2.5635,0.847352758333,4.023890776065247
"O=C(C1CCC(O)CC1)N1CCC[C@H](COc2ccc(F)cc2)C1
",2.9942,0.910730384662,2.564077012033122
"C[C@@H](NC[C@@H]1CN(C2CC2)CCO1)c1ccc(F)cc1N(C)C
",2.4055,0.8708962090539999,3.3054357891241337
"O=C(Nc1ccc2c(c1)OCCO2)c1cc(Br)ccc1O
",3.1782,0.860537996248,1.9409443896629384
"CC(C)(C)n1cc(NC(=O)N2CCO[C@@H](c3cccc(F)c3)C2)cn1
",3.3826,0.8891200223610001,3.006121559843253
"C[C@H](NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccc([N-]S(C)(=O)=O)cc1
",2.5553,0.835887994709,4.2360058070511135
"CCCCn1c(N)c(N(CC)C(=O)c2ccncc2)c(=O)[nH]c1=O
",0.9806,0.830469959197,2.3978363004935144
"Cc1cc(C[NH+]2CCC(N3CCN(C)C3=O)CC2)no1
",-0.10228,0.86624438453,4.008506078792247
"O=c1[nH]n2c(C(F)(F)F)nnc2sc1=O
",-0.1419,0.6679769279309999,3.4577335034193015
"COc1ccc2oc(C)c(C(=O)Nc3ccc(-n4nccc4C(F)(F)F)cc3)c2c1
",5.20662,0.478471846483,2.4506372195513766
"CCOc1cncc(N2C[C@@H](C)C[C@H]([NH3+])C2)n1
",0.332,0.841303060524,4.019395049913934
"C[C@H]([NH2+]CCSCC(C)(C)O)c1nc2ccc(Cl)cc2n1C
",2.3552,0.760086636737,4.0093918127215
"CC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)cc1
",4.8845,0.4295227896760001,2.6554604458504283
"CC1CCN(c2ccc(NCc3nc4scc(-c5ccco5)c4c(=O)[nH]3)cc2)CC1
",5.093,0.451408744793,2.5447474593116173
"CC[C@H]1CCC[NH+](CN2C(=O)[C@H]3CCC[C@H]32)C1
",0.6597,0.729589569806,5.036858330387446
"CC[C@H](C)NC(=O)c1cc(C(F)(F)F)ccc1F
",3.3728,0.8161841527670001,2.3538150599227308
"CCc1ncsc1C(=O)O[C@@H](C)c1ccccc1N(C)C
",3.6895,0.7684189177840001,3.1362565056751346
"C=CCn1cnn(C[NH+](C)Cc2cccc([N+](=O)[O-])c2)c1=S
",1.18069,0.364350297533,4.1395855706029625
"CCc1cc(CNC(=O)C(=O)Nc2ccc(C)nc2Cl)on1
",1.84872,0.665430058511,2.481655513554978
"Cc1ccccc1-c1noc(-c2cccn(CC(=O)Nc3ccc(Br)cc3)c2=O)n1
",4.27492,0.456124391266,2.2421296678008016
"CCS[C@@H]1CCCC[NH+](Cc2cc[nH]c2)C1
",1.7052,0.82587434579,5.107666939330057
"C[C@H](Nc1cnn(C)c1)c1cc(F)cc(F)c1
",2.8714,0.8822945479880001,2.750654431810652
"Cc1cc(C(=O)C[NH+]2CCN(c3ncnc4c3cnn4C)CC2)c(C)n1C(C)C
",0.95034,0.659869942742,3.6661760326323365
"O=S(=O)(Cc1ccc(Cl)nc1)/N=C(\[O-])Cc1ccc(F)c(F)c1
",1.8445,0.466217668424,3.013649663083724
"C/[NH+]=C(/NCc1csc(N(C)C)n1)NCc1sc(C)nc1C
",0.22824,0.550633889119,3.585080482029128
"CC(C)(C[S@@](=O)c1ccc(F)c(F)c1)C(=O)[O-]
",0.8485,0.819670557533,3.6926088135990764
"CC[NH2+][C@H](Cc1ccccc1C)[C@@H]1CN(CC)CCO1
",1.21012,0.856978508662,3.899320933505303
"N#Cc1ccc(OCCNC(=O)NC[C@@H](O)c2ccco2)cc1
",1.5628799999999998,0.6782494927159999,2.6903253613757108
"Cc1c(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](CC(=O)N(C)C)C3)[nH]c2c(F)cccc12
",0.8229200000000001,0.8325684263140001,5.208905246290736
"C[C@@H](NC(=O)CCCO)c1cccc(Cl)c1
",2.2897,0.8326395143950001,2.2232092385753823
"Cc1c(C(=O)[O-])ccc2c1N[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)[C@@H]1CC=C[C@H]21
",2.20592,0.715025936917,3.838235508917665
"O=C(/C=C/c1ccc(-n2ccnc2)cc1)NC1CCC(O)CC1
",2.3052,0.8528820498090001,2.3655519428934664
"NC(=O)c1ccc(NC(=O)c2c[nH]c(=O)cc2[O-])cc1
",-0.2003,0.737620089953,2.5159767744124157
"O=C(Nc1nnc(COc2ccc(Br)cc2)s1)c1ccco1
",3.7249,0.709340864666,2.1174233571867567
"COc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)cc1Br
",2.6414,0.913588655735,3.980722217044424
"COc1ccc2c(ccc[n+]2[C@@H](C)C(=O)Nc2cc(Cl)ccc2F)c1
",4.1281,0.6845232037700001,2.8907870543487477
"O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)N2CCn3c2nc2ccccc23)cs1
",3.734,0.476325639492,2.5270135937122884
"CCOc1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3ccccc3F)C2)cc1
",3.393,0.814184081329,2.320234269428175
"C#Cc1cccc(N(C)C(=O)C=C2CCSCC2)c1
",3.0841,0.600939982692,3.2145797127552864
"C=CCCC(=O)Nc1nc(SC)ns1
",2.1647,0.622788764866,2.7322332484140315
"CCC(=O)N1CC[C@@](Cc2ccc(-c3cccnc3)cc2)(C(=O)NC(C)C)C1
",3.4444,0.818607067319,2.8739074997105516
"Cc1ncc([C@H](C)N[C@H](C)C(=O)OC(C)(C)C)s1
",2.83232,0.8488757726549999,3.309564659204409
"CNC(=O)C[C@H](C[NH3+])N(C)Cc1ccsc1
",-0.0735,0.755396661358,3.7400428050089483
"C[C@H]1CC[C@@H](C)N(C(=O)NCc2[nH+]ccn2CCc2ccccc2)C1
",2.8749,0.886212425687,3.892199896557713
"C[C@@H](Sc1ncc(-c2ccccc2)n1C)C(=O)N[C@@H]1CCCc2ccccc21
",4.7615,0.609782510841,2.967766888804416
"O=C(Cc1cc2c(cc1Cl)OCCO2)NC[C@@]1(O)CCC[NH2+]CC1
",0.2483,0.739967831947,3.862398751163559
"CC[C@@H](Nc1cccc(N(C)C(C)=O)c1)c1ccc(F)cc1
",4.3716,0.851310193468,2.5156927584970368
"CN(C)c1ccc(C[NH+](CCC(F)(F)F)C2CCC2)cc1
",2.6424,0.845679973738,3.922620375562055
"COCc1cc(CNC(=O)[C@H](C)n2nnc(-c3ccccc3)n2)ccc1F
",2.503,0.6911383223909999,2.7325744873028337
"C[C@]1(c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)NN=C(c2ccccc2)S1
",4.2371,0.7450793993729999,3.6443694150082937
"CCC[NH2+][C@@]1(C(=O)OCC)CCC[C@H](n2cc[nH+]c2C)C1
",1.00102,0.807193645079,5.311325462038795
"CCc1nnsc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1
",2.8428,0.909480180365,2.317597814931876
"COc1ccc([C@@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)cc1Cn1nc(C)cc1C
",0.52454,0.7002039762919999,4.104194351133065
"O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1
",4.3721,0.348738380685,2.5546998523549704
"CN1C(N)=[NH+]C[C@]12CCS(=O)(=O)C2
",-3.1156,0.453395814344,5.547306990748641
"O=C(NCc1ccccc1OC1CCC1)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",4.1878,0.7500994048180001,4.3034103094593545
"O=C1C[C@@H](c2cc(Br)cs2)[C@@H]2C(=O)[NH+]=c3ccccc3=C2O1
",0.2061,0.741286188762,4.672754984600794
"COc1ccc(C[C@H](C)CN(C)C(=O)NC[C@H]2CCCS2(=O)=O)cc1
",2.0924,0.802876706567,3.519145548731625
"O=C(N[C@@H]1CCCOC1)c1ccc(OCc2ccccn2)cc1
",2.5694,0.919523799213,2.4145663733049574
"O=C([C@@H]1CN(C(=O)CCn2ncc(=O)c3ccccc32)c2ccccc2O1)N1CCOCC1
",1.4396,0.605778329871,3.0227104624713244
"O[C@H](C[C@H]1CCCCC[NH+]1Cc1cc[nH]n1)c1ccco1
",1.4539,0.7885451310320001,5.084344303213816
"C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NC[C@H]1CCCO1
",-0.5254,0.705186944533,3.995818878939104
"Cc1ccccc1-c1cccc(CN2CCS(=O)(=O)CC2)c1
",2.89242,0.8667472601549999,2.0476068736702744
"CNC(=O)c1cccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C
",1.71772,0.639905683784,3.2543096767774937
"Cc1c([C@@H]2[C@H]([NH3+])CCCCN2C(C)C)cnn1C
",1.27442,0.870376869198,4.038714243358857
"Cc1nc([C@@H]2CCCN(C(=O)c3c(C)[nH]c4c3C(=O)CCC4)C2)cc(=O)[nH]1
",2.2536400000000003,0.851086818889,3.4841678991541407
"C[C@H]([NH2+]Cc1ccc(-c2ccccc2F)s1)c1ccc(N2CCCC2=O)cc1
",4.5056,0.626658233802,3.395532837804243
"Cc1ccc(CC(=O)NCc2nnc3n2CCC3)cc1O
",1.09722,0.893280385878,2.317548235816785
"CC(C)CN(CC(C)C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
",2.7629,0.786475470655,2.3523457847592493
"C[C@@H](Cc1cccs1)NC(=O)Nc1ccccc1Cl
",4.1542,0.8397307421950001,2.3513879118797725
"CCOc1cccc([C@H](O)[C@@](C)(CC)N2CCOCC2)c1
",2.6196,0.8725751497419999,3.2513932586489656
"C[C@@H]1CCC[C@@]([C@H](O)Cc2ccc(F)cc2)([NH+](C)C)C1
",1.8225,0.869780946878,4.19646683233505
"COc1cc(OC)c([C@H](Br)[C@]2(C)CCCO2)c(OC)c1
",3.7175,0.7410386142350001,3.5604794907375448
"CCc1nsc(N(CC)CC(=O)Nc2ccccc2OC)n1
",2.5741,0.847094941977,2.331545193415046
"CC(C)[C@@H](CO)NC(=O)CC(C)(C)CC(=O)[O-]
",-0.3242,0.66459749843,3.500481280666892
"CCN(C1CCN(Cc2cc(=O)n3c(C)csc3[nH+]2)CC1)S(C)(=O)=O
",0.72942,0.773336855381,3.6744880254743015
"C#CCN1CCC(C(=O)N[C@H]2CCc3cc(F)ccc32)CC1
",2.2744,0.8703958613480001,2.800186867666556
"COc1ccc(CCNC(=O)Nc2cc(N3CCCC3)ncn2)cc1
",2.4496,0.843254186737,2.0636141445011944
"C[NH2+]C[C@H](C)C(=O)NC[C@@H](C)O
",-1.6873,0.495228998185,4.429192330970051
"Clc1cccc2nnnn12
",0.7777,0.535665052148,2.6976285178691466
"Cc1cccc(CN(C)CC[NH2+][C@@H]2CCCC[C@@H]2C)n1
",1.96392,0.866130039101,4.047384901116638
"O[C@H](CSc1nc(-c2ccncc2)n[nH]1)C[NH+]1CCc2ccccc2C1
",0.9609,0.573263660469,4.306081896098478
"Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)o1
",3.85502,0.566116079594,2.594066792919186
"CCOC(=O)CCN(C(=O)Nc1ccc(Cl)cc1)C1CC1
",3.2895,0.806197233697,1.9655871217584284
"COc1ccccc1CNC(=O)Cc1c(C)noc1C
",2.1589400000000003,0.910157706725,1.9247504107760527
"COc1ccccc1CN(C1CC1)S(=O)(=O)N(C)C
",1.466,0.802438792112,2.2085674955607164
"CN(CCCOc1ccccc1)C(=O)C(=O)Nc1ccc(F)c(C#N)c1
",2.56338,0.636307637054,2.2193525663867395
"C[NH+](C)C(C)(C)[C@H](O)Cc1cc(Br)ccc1F
",1.4147,0.872759953151,3.8243234989137607
"Cc1ccc(N2C[C@@H](C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)CC2=O)cc1
",3.19102,0.736427177946,2.9624658903447485
"COCCNS(=O)(=O)CCc1ccccn1
",0.1899,0.71272317793,2.1608253984252546
"CC(C)N(CCCCl)c1nc2cc([N+](=O)[O-])ccc2[nH]1
",3.3148,0.4949805263050001,2.797688103083745
"COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2Cc2ccccc2)c1
",3.276,0.5877694178,2.781713955178123
"CCOCc1ccccc1CNC(=O)N1CCN(Cc2cc(C)on2)CC1
",2.54692,0.807240454491,2.288259097932695
"CCC[NH+]1CCC(CNC(=O)Cc2ccc(C)c(O)c2)CC1
",1.0642200000000002,0.7460490493719999,3.4951067318765823
"CC(C)c1ccc(CC2([C@H]3CCS(=O)(=O)C3)C[NH2+]C2)cc1
",1.3506,0.922656448239,3.7889331635000687
"O=C(Nc1ccccc1OCCn1cc[nH+]c1)N1CCC[C@H]2CCC[C@H]21
",3.1776,0.882489274695,3.819938039954621
"CCOc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1
",2.7485,0.812836458428,3.0133284083856227
"CCN1C(=O)CN(CN(C)Cc2nccs2)C1=O
",0.8165,0.753732259498,2.9402981952226845
"COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCC[NH+](C)C)C2=O)cc1
",-0.7139,0.487580334707,3.1678274805205344
"C[C@]1(C(N)=O)CN(CC2CCC2)CCO1
",0.3627,0.7510960059080001,3.288493225370555
"CC(C)C[C@H]1Nc2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2NC1=O
",1.654,0.6177361268379999,3.962035626163973
"CC(=O)Nc1ccc(CCc2nc3cc(C(=O)N4CCN(c5cccc(C)c5C)CC4)ccc3[nH]2)cc1
",4.88574,0.38203987555,2.362396799481816
"CCc1ccc([C@@H](C)N[C@@H](C)Cc2cc(C)n[nH]2)o1
",3.15532,0.8278790118160001,3.6672923063729317
"COCCc1noc(-c2cc(Cl)ccc2NC(=O)[C@@H]2CCCS2)n1
",3.4130000000000003,0.8254886299519999,3.094009453504695
"COc1cccc(-c2cs/c(=N\c3ccccc3OC)n2CCO)c1
",3.4585,0.7200803132600001,2.3218416207920285
"CC(C)Cc1c(-c2ccc(F)c(F)c2F)nn(C)c1N
",3.2851,0.863499815149,2.5952144891505067
"CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1O[C@H](C)c1ccccc1
",5.0563,0.481198934155,2.710153324255355
"COCCOc1c(Cl)cccc1NC(=O)N1CCOC(C)(C)C1
",3.0079,0.8267657675929999,2.438596022973833
"Cc1cc(NC(=O)CCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)no1
",1.29582,0.817041855185,2.8090668935394856
"CC(C)=C[C@H]1[C@H](C(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)C1(C)C
",3.4737,0.742475825202,3.3989007346587155
"Cc1n[nH]c(-c2ccc(NCc3ccc(N(C)C)cc3)cc2)n1
",3.45822,0.7415066997669999,2.289041171575233
"CC[C@]1(C)C[C@]2(CC[NH2+]C[C@@H]2c2ccccc2F)CCO1
",2.8419,0.884624653746,5.076154371651784
"CC[NH+](CC)Cc1ccc(C(=O)N2CCC[C@@H]2Cn2cc(C)cn2)o1
",1.51402,0.835534364152,3.9306916852108436
"CCOC[C@H]1CCN(C(=O)c2cccc(-c3ccccc3OCC)c2)C1
",4.2509,0.716617182667,2.4629442526907117
"O=C(NOCc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
",4.3171,0.669977221351,2.2712522666864388
"CCO[C@H](C)c1nc(CN(C)Cc2cc(C)ccc2F)cs1
",4.320119999999998,0.727370667429,2.920776743364627
"O=C(N[C@@]1(C(F)(F)F)N=C(O)N(Cc2ccc(F)cc2)C1=O)c1ccccc1
",2.7705,0.7770406351100001,2.906649476720883
"COc1ccc2c(c1)[C@H]([NH2+]C[C@@H]1CCC(=O)N1)CCC2
",0.9146,0.8710131157209999,4.044722678584178
"COc1ccccc1C[C@@H](C(=O)[O-])[C@@H]1CCCCC[C@@H]1O
",1.545,0.843344062779,3.5431501534051764
"O=C(NCCc1csc(N2CCCC2)n1)N(CCO)C1CC1
",1.4521,0.8045001530820001,2.495349730813132
"COC1CC[NH+](C[C@]2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)CC1
",0.512,0.811369949886,4.022887881773959
"O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cc(Cl)ccc1O
",2.7252,0.800378116161,2.8483654558649487
"O=C(CSc1ncnc2sccc12)NC(=O)[C@H]1COc2ccccc2O1
",2.2662,0.5435077021729999,2.9991748680753267
"CN(Cc1cnn(C)c1)C(=O)c1ccc(OCC(F)F)nc1
",1.7312,0.821361844178,2.549295110024083
"CCOc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1
",2.3654,0.8593351746500001,1.5941749700899823
"Cc1ccc(O)c(-c2cc(C(F)(F)F)n(-c3ccccc3)n2)c1
",4.57212,0.718174967959,2.1879178979738327
"Cc1cc(SC(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)nc(=S)[nH]1
",4.18571,0.235896980734,2.5221613908165086
"CC[NH+](CC)CCN(C(=O)c1ccccc1C)c1nc2cc3c(cc2s1)OCCO3
",2.94742,0.6253847713440001,3.2416561436505353
"Cc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccc(F)cc4F)c(=O)c32)c(C)c1
",3.42436,0.53419199503,2.3981040613841493
"CC[C@@H](CO)NC(=O)c1ccccc1F
",1.3264,0.7976420982960001,2.2130219308114563
"CC[C@@H](NCc1cnc(C(C)(C)C)s1)c1nc(C(F)(F)F)cs1
",5.1568,0.7667342163009999,3.372799171436617
"CCC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(=O)[O-]
",1.13644,0.8281207337150001,3.2558182248691843
"CC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1
",3.022,0.8688814725220001,2.4057940047634325
"CC(C)[C@@H](CNC(=O)CSc1ccccc1F)N1CCOCC1
",2.3908,0.774440469985,2.687379648626921
"COc1ccccc1CN(C)C(=O)/C=C/SCc1ccco1
",3.6937,0.710289381716,2.5566530275164268
"CC[NH2+][C@@H]1CCC[C@@H]1CCN1CCc2ccccc2C1=O
",1.827,0.887120746362,3.9166831383163925
"COC(=O)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(C)C)cc1
",2.3003,0.799380320899,2.670189374969304
"O=C(N[C@@H](c1ccccc1)c1ccncc1)c1scnc1C1CC1
",3.9349,0.742394664484,2.8933969738104772
"C[NH+](C)Cc1cc(C(=O)/C=C/c2ccccc2)cc(C[NH+](C)C)c1[O-]
",-0.0547,0.565111930435,4.138677323133163
"CC(C)N(C(=O)c1cccc(Oc2cnccn2)c1)C(C)C
",3.5279,0.827549610915,2.2987387418021434
"CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1
",3.77144,0.5150484200450001,2.8434620095346026
"Cc1ccc(-c2noc(CCC(=O)Nc3nc4ccccc4s3)n2)cc1
",4.22602,0.5502240894899999,2.033549934807791
"C[C@H](C(=O)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1)n1ccnc1
",1.7793,0.78678697999,3.1276464065368654
"CSCC[C@@H](NC(N)=O)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@H]1C
",2.3201,0.82518574676,3.3461165682063587
"C[C@@H](O)c1cc2cccc3c2n(c1=O)CCC3
",2.001,0.816463042602,2.9352533066060684
"CCCCc1cn(CC2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)nn1
",3.6544,0.7056367615520001,2.4695216775147504
"COCCn1cnnc1SCc1ccccc1C#N
",2.08848,0.7578116438179999,2.356462929538504
"Cc1cccc2[nH]cc(CC(=O)N3C[C@@H]4[C@H](C3)C[NH+]3CCCC[C@H]43)c12
",1.54442,0.864844671255,4.693207596237262
"CC(C)(O)CCN1C(=O)C(=O)c2cccc(Cl)c21
",2.0303,0.856901829227,2.4239077336842225
"Nc1sc(-c2ccccc2)cc1C(=O)NNC(=S)NC1CCCCC1
",3.4389,0.478678237875,2.3540570054074124
"CCO/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
",4.2698,0.44699276895,2.380775643309814
"CCOc1ccc(N2COc3ccc(Br)cc3C2)cc1
",4.2043,0.8062778778149999,2.081661949237592
"Cc1ccc([C@H]([NH3+])c2ccc3c(c2)C[C@H](C)O3)cc1F
",2.78882,0.8909773679530001,3.5150452250032767
"CS[C@@H]1CC[C@H](NC(=O)C(=O)Nc2c(C)cccc2C(C)C)C1
",3.4572199999999995,0.811474071542,3.207503268519739
"C[C@H]1CN[C@H](C(=O)N2CCC(C)(C)C2)C[NH2+]1
",-0.8314,0.641696751007,4.636477904960172
"O=c1oc2ccccc2n1CCCl
",1.8333,0.693620322862,2.1418081491772245
"C[C@@H]([NH2+]C[C@](C)(O)c1ccc(F)cc1)C1CCC1
",1.7852,0.82923427002,3.8997158132175698
"CC1CCC(N(C[C@H]2CCCO2)C(=O)Nc2ccc3c(c2)COC3)CC1
",4.3084,0.8364258409800001,3.023613329613789
"CCS[C@@H]1CC[C@H](NC(=O)c2ccccc2N(C)C(=O)CC)C1
",3.4634,0.8478589889229999,3.238011510277982
"CCc1ccc(CN(C)S(=O)(=O)c2ccc(CC#N)cc2)cc1
",3.13578,0.807265284886,1.99482895566614
"Cc1cc(C)c(C[NH+]2CCNC(=O)CC2)cc1C
",0.51666,0.800224971843,4.209924035372812
"Cc1ccc(-c2n[nH]c(NC(=O)c3ccc(F)cc3)n2)cc1
",3.17152,0.7684383709299999,1.9994266538900534
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#N)c(Cl)c2)cc1
",3.3119,0.832370682069,2.5335564173727647
"C[NH+](C)CC(=O)Nc1ccccc1Oc1ccccc1
",1.5619,0.8743812179899999,2.5768186293995345
"CCC[C@@H]1CCC[NH+]([C@@H]2CCC[C@](N)(C(=O)OC)C2)CC1
",1.2846,0.7776212970290001,4.990180966722719
"Cn1nccc1C(=O)NC1CC[NH+](CC2(c3ccc(Cl)cc3)CCC2)CC1
",1.9725,0.828179849233,3.519933154645214
"CCn1c([C@@H]2CCCN2c2cc(C)[nH+]c(C3CC3)n2)nc2ccccc21
",3.79262,0.69880537784,3.73359102192148
"Cc1ccsc1CN(C)C(=O)[C@@H](C)NC(=O)c1ccc(Cl)cc1
",3.48682,0.877086556646,2.548884602134949
"CCC1(CC)CCN(c2cccc(F)c2C(C)=O)C1
",4.0448,0.736174546024,2.5460424346487773
"Cc1noc(NC(=O)Cc2cccc(C(F)(F)F)c2)n1
",2.57802,0.938483683324,2.2742103408459826
"CC1=C[C@@H](C(=O)N2CC[C@]3(CCCN(Cc4ccc(C(C)C)cc4)C3=O)C2)N=N1
",3.8893,0.7522037873999999,4.19619404494173
"COc1cccc(OC)c1OC(=O)Cn1c(=O)sc2ccccc21
",2.6858,0.523116280088,2.157161084533005
"CCc1nc2c(s1)[C@@H](N(C)C(C)=O)CCC2
",2.5612,0.7913932940039999,3.4244008469669915
"COC(=O)c1cccc(C(=O)NCc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)c1
",3.0124,0.752467357596,2.7167838445664625
"COCCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccccc1F
",3.272,0.550542166429,2.10650251335845
"COc1ccccc1CC(C)(C)NC(=O)N[C@H](C)c1ncc(C)s1
",3.84162,0.8081028136830001,2.9747232874967904
"COc1cccc(-c2nnc(SCC(=O)NC(C)(C)C)n2-c2ccccc2)c1
",3.9497,0.617323068861,2.0747781386256623
"CC[C@@](C)([NH3+])C(=O)Nc1ccc(OC)nc1
",0.4393,0.7948933241509999,3.3737062868759207
"CC(C)c1cc(Br)ccc1NC(=O)N1CC[C@H](CO)C1
",3.4186,0.867124438792,2.6185528523247825
"O=C(NCc1ccc(Cl)cc1Cl)NC[C@@H]1CCS(=O)(=O)C1
",2.2273,0.875804922263,2.706226001696356
"Cc1cc(C)c(CNC(=O)[C@H]2C[C@H]2c2cccc(F)c2)c(=O)[nH]1
",2.55074,0.9090686473,3.0446586256625974
"CSCC[C@](C)(O)CNC(=O)c1ccc(F)cc1F
",2.1987,0.846302374592,2.8198026931769067
"NC(=O)c1csc(N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)n1
",1.4984,0.790138550424,3.0060818025111864
"C[C@H](c1cccc(Cl)c1)[NH+](C)Cc1ccco1
",2.7089,0.879342509113,3.9164575499139342
"C[C@@H](C(=O)N(C)C)[NH+]1CC[C@H](c2cccc(F)c2)C1
",0.6746,0.868885692905,4.4239009433513985
"C[C@H](c1ccncc1)N(C)C(=O)NCc1[nH+]ccn1CCc1ccccc1
",2.8425,0.695593810301,3.5927680860118176
"CCOCCC(=O)N[C@@H]1CC[NH2+]C[C@H]1C
",-0.499,0.63155575937,4.339309801163009
"CCCNC(=O)c1cccc2c1N[C@H](c1ccccc1O)[C@H]1CC=C[C@@H]21
",4.3585,0.689347410819,3.357499015917763
"CN(Cc1ccc(F)cc1)C(=O)C[NH+]1CCC(C(=O)N2CCOCC2)CC1
",-0.0622,0.8045030513070001,3.2315896981017573
"CC1=C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]21
",3.2868,0.604051218133,4.242987834011172
"COc1ccccc1NC(=O)NCCNc1cnccn1
",1.7188,0.709499555315,2.0194718675948438
"Cc1ccncc1NC(=O)[C@H](Oc1cccc(Cl)c1)C(C)C
",4.08552,0.8695500570720001,2.6210143221792563
"CSc1ccc(N[C@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)nn1
",2.2464,0.827785563689,4.4111066496001525
"CCC(=O)N1CCC[C@@H](C(=O)N2C[C@H]3CCC[C@@H]3C2)C1
",1.8935,0.778536669208,3.18675675504392
"CC(=O)N1CCCC[C@@H]1C[NH+](C)CCO
",-1.1056,0.657674935936,4.459409827965475
"CCn1cc[nH+]c1C[C@H](O)CSCC(C)C
",1.6147,0.7969973363089999,4.523363784029929
"C[C@@H]1CC[C@@H]([NH+](CCO)CCc2ccccc2)C1
",1.2949,0.787913787122,4.358862100375011
"CN[C@@]1(C#N)CCC[C@H]1CCSc1ncn[nH]1
",1.5687799999999998,0.7837364480869999,4.254689418045803
"Cc1ccccc1NC(=O)C(=O)NCCCC[NH+]1CCC(C)CC1
",1.1447200000000002,0.5472828118999999,3.253163573220787
"C[C@@H]1CC([NH+]2[C@@H](C(=O)[O-])CC[C@H]3CCCC[C@H]32)C[C@H](C)C1
",1.1671,0.840814198008,5.486051138274991
"CCn1/c(=N/C(=O)C2=COCCO2)sc2cc([N+](=O)[O-])ccc21
",1.9464,0.634335036742,2.8524460451631812
"Cc1ccc(NC(=O)CCNC(=O)Cc2ccccc2)cc1I
",3.28712,0.6906061024410001,1.8374398913170271
"COCCS(=O)(=O)c1ccc(C(=O)N2CC[C@H](C)C[C@@H]2C)cc1
",2.3673,0.826669441592,2.899413158629629
"Cc1cc(NC(=O)C2CCN(C(=O)NCc3ccc(F)cc3)CC2)no1
",2.68242,0.873875774447,2.0899228366570077
"CC(C)[NH+](CCO)C[C@H]1CCC[NH+](C)C1
",-1.8033,0.527853097196,6.296588041130439
"Cc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2[O-])c(C)n1-c1ccc(Cl)cc1Cl
",4.8490400000000005,0.490505443329,2.9177767773609715
"CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
",1.8948,0.869855573669,2.751919854224928
"C[NH2+][C@H](C)CSCc1cc(C)cc(C)c1
",2.1183400000000003,0.8134102709409999,3.6861919120497286
"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]Cc1cccc(Br)c1
",1.0169,0.82514926,5.197089732017545
"CCC(=O)N1CCCC[C@@H]1C(=O)NCc1c(O)ccc2c1CCCC2
",2.6783,0.8785844588449999,2.831708803304018
"CCOc1ccc([C@@H](C)NC(=O)Nc2cccc(-c3nnco3)c2)cc1
",4.018,0.674330560666,2.584489483459942
"Cc1cccc(N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)c1C
",4.25014,0.631471324278,2.211282539525522
"NC(=O)c1ccc(Cl)c(N2C(=O)C=CC2=O)c1
",0.8683,0.803299793107,2.3249933376934
"COc1cc(C(=O)NCC2CC2)cc2occc12
",2.5812,0.898088810517,2.1554308106072995
"CC[C@@H]1CN(C(=O)c2ccc(N(C)CCn3cc[nH+]c3C)nc2)CC[NH+]1C(C)C
",0.66972,0.7565149185969999,4.9914823853211
"C/C(=N\O)c1cccc(OC(F)F)c1
",2.4862,0.462959279835,2.1659174277974014
"Cc1cccc(CC(=O)NCC2CCN(c3ncnc4ccccc34)CC2)c1
",3.51352,0.7254608878929999,2.129563829840899
"CC[C@@H](C)[NH+]1CCN(C(=O)c2ccc(C)cc2N)CC1
",0.71642,0.8130576444930001,3.9490473977793283
"CNC(=O)c1cc(NC(=O)C(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl
",2.1426,0.8040378443009999,2.9335161980988995
"C[NH2+][C@H]1[C@H](CN(C)CCC[NH+](C)C)CCC1(C)C
",-0.5492,0.653941766342,5.4664506248345255
"Cc1ccsc1C(=O)NNC(=O)N[C@@H](Cn1cncn1)c1ccccc1
",2.03352,0.601164753069,2.9329473296137887
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2cnn(C(C)(C)C)c2)C1
",0.8252,0.785235640112,4.299323252473159
"Brc1cc(-c2ccccc2)c(C2CC2)s1
",5.055,0.6914405328509999,2.315858342417513
"N#Cc1c(F)cccc1NC(=O)c1cccc(C(F)(F)F)c1
",3.968480000000001,0.824024932288,1.976291818725219
"Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(C[NH+]2CCCCC2)n3C(C)C)c1
",3.51192,0.59976366892,3.2096603155297965
"COc1cccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])c1
",3.4759,0.418203704158,2.3423833582877247
"O=C([C@H]1CCCOC1)[C@@H]1CCOC2(CCOCC2)C1
",1.9579,0.771964642944,4.167129795704069
"Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC2CCCCC2)o1
",4.05542,0.7299477853470001,2.224261464796601
"N#CCCn1c(SC(F)F)nc2ccccc21
",3.26468,0.772232736304,2.3813973510713247
"Cc1nc(-c2cccc(Br)c2)cs1
",3.88102,0.7276819568690001,1.8674297707988463
"O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1
",2.4367,0.484684297861,1.7015213127398618
"COc1ccc(O[C@@H](C)CNC2=NS(=O)(=O)c3ccccc32)cc1
",2.2012,0.900628617935,2.7263223002487433
"Cc1ncsc1CCOC(=O)CCc1nc2c(F)cccc2[nH]1
",3.18542,0.6933238652860001,2.580697814931876
"O=C1NC(=O)C2C(=O)NC(=O)C1C2c1c(Cl)cccc1Cl
",0.6222,0.595045933323,3.5188374225136454
"O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)NC1CCCCCC1
",3.4486,0.6968642324500001,2.2629423523549708
"O=C(NC[C@@H](O)c1ccccc1F)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.7232,0.7613071599600001,3.4251273236100697
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1
",3.714080000000001,0.904907908122,2.9136542068460063
"CS[C@@H]1CCC[C@H](NC(=O)N2CCOC[C@@H]2C2CC2)C1
",2.481,0.869372353289,3.752734082979142
"CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)C1=Cc3cc(F)ccc3OC1)CC2
",1.7480000000000002,0.830137184328,4.364001906834774
"Cc1ccn2c(=O)c(C(=O)NC[C@@H](C)O)c(O)nc2c1
",-0.18088,0.7450849040549999,3.1207752765672065
"O=C(CSc1nc(-c2ccccc2)cs1)NCc1cccs1
",4.2801,0.6497454016309999,2.057119096831729
"C[C@H](Sc1ncc(-c2ccccc2)n1C1CC1)c1nc2ccccc2c(=O)[nH]1
",4.9748,0.469489472114,2.9430183078897136
"O=c1[nH]c(CSc2nc3ccccc3o2)nc2cc(Cl)ccc12
",4.01,0.548708317509,2.3749321954767044
"O=C1CN(S(=O)(=O)c2ccc(C(=O)NC3CCC3)cc2)CCN1
",0.0894,0.835815828536,2.09331188835845
"Cc1nccn1-c1ccc([C@@H](C)[NH2+]C2CCC(C[NH+](C)C)CC2)cc1
",1.50842,0.828447729442,4.46268041760521
"S=C(NC[C@H]1CCCO1)Nc1ccc(Nc2ccccc2)cc1
",3.8956,0.703372132646,2.3413813054316552
"Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ncccn3)CC2)nc(C)[nH+]1
",0.45174,0.886064273047,3.5340949354817006
"C[C@H]1CCCC[C@@H]1NC(=O)C[n+]1ccc(C(=O)c2ccccc2)cc1
",2.9,0.668047735714,3.034547973480791
"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2N)cc1
",4.39342,0.450504006649,2.6083219558343025
"Cc1n[nH]c(-c2cccc(CNC(=O)[C@H]3CC[C@H]4CCCC[C@@H]4C3)c2)n1
",4.00282,0.842570252559,3.4372740928408394
"CC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1
",4.5957,0.608848633116,2.2583077776966505
"CCn1cc(C[NH2+]C[C@@]2(O)CCC[NH+](C)C2)cn1
",-1.994,0.604874790314,5.534421326191992
"COC(=O)[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S
",2.1656,0.423924991447,3.0635804380672287
"Cc1ccsc1CCNC(=O)[C@H]1C=C(c2ccc(F)cc2)N=N1
",3.72982,0.867163036829,3.355909976760325
"C[C@@H]1CC(=O)[C@@H](C[NH+](C)CCc2cccs2)[C@H](C)C1
",2.0566,0.879732418074,4.727580705696597
"O=C([O-])[C@@]1([NH2+]C2CC2)CC[C@H](OC2CCC2)C1
",-0.6775,0.7212910670780001,4.934543147295278
"COc1ccccc1N/C=C1/C(=O)N(c2ccc3nnc(C)n3n2)N=C1C
",2.15982,0.716058522052,2.706155132667192
"N#C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC2)c1ccccc1F
",2.85758,0.929990309787,2.8036979918221867
"CC(C)c1ccc(OC[C@@H](O)CC(N)=[NH2+])cc1
",0.0561,0.496434980619,3.0900168099505496
"C[C@H]1CC[C@@H](C)CN1C(=O)c1cccc(C(F)(F)F)c1
",3.966,0.73798439105,2.7726683019263554
"CCC[C@@H](NC(=O)[C@H]1CCCCC[C@@H]1[NH3+])c1cccs1
",2.8963,0.799727084798,3.8164239615216515
"CC(C)NC(=O)NC[C@H]1CCC[NH+](Cc2ccnc(C(C)C)n2)C1
",1.1025,0.7391084309389999,4.36257474795318
"CCC[NH2+][C@]1(C(=O)[O-])CCC[C@H](OC(C)(C)C)C1
",0.2062,0.784296692646,4.9255102402191415
"CC(=O)N1CC(C(=O)N2CCCC[C@@H]2C)C1
",0.8657,0.673020152756,2.5911860722068667
"CC(C)CC(=O)N(C)c1ccc(C(C)(C)C)cc1
",3.993,0.7626963127420001,2.0207853114256302
"Cc1cc(-c2nc3c(s2)C(=O)CCC3)ccc1Br
",4.40002,0.745580690449,2.406686919204585
"CCc1ccc(C2=CCN(C(=O)Nc3c(C)noc3CC)CC2)cc1
",4.42902,0.857809199547,2.616591647877618
"C[C@@H](O)[C@@H](C)Nc1ccc(Br)cc1C(F)(F)F
",3.6491,0.8692044465279999,3.073100906557292
"O=S(=O)(Cc1ccc(F)cc1Cl)Cc1c(F)cccc1Cl
",4.3866,0.784203476488,2.2003650779220467
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cccc(OCc3cn4ccccc4n3)c2)C1
",4.4042,0.448482460712,2.6884383171885293
"C[C@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
",3.4606,0.453052685069,2.7204589369391226
"CC1=c2cc(C)ccc2=[NH+][C@@H]1c1ccccc1
",0.6207199999999999,0.740438599004,3.695274519321925
"CC(C)COCCC(=O)Nn1cnc2sc3c(c2c1=O)CCCC3
",2.4696,0.812709116039,2.678592984985494
"Cc1ccc([C@H]2C[C@@H]2C(=O)NNC(=S)Nc2ccc(F)cc2)cc1
",3.25542,0.581838774737,2.750695717764754
"COC(=O)c1ccc(N2CCN(C(=O)Cc3ccsc3)CC2)cc1
",2.426,0.7994993362549999,1.9937605631873416
"CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)CC1
",0.9784,0.776820258927,2.2803932407808354
"CC/C(=N/O)c1ccc(OCCSc2ccccc2)cc1
",4.4460000000000015,0.258403651835,2.080095322828134
"Nc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
",2.8915,0.391608256303,2.0855090037430664
"Cc1cncc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1
",3.0350200000000003,0.930612239749,2.500305329100293
"CCCc1ncc(C(=O)Nc2cc(OC)ccc2F)s1
",3.4956,0.897418294832,2.1450723887980327
"C[C@H]1CCC[C@@H]1OC[C@H](O)C[NH+]1[C@@H](C)CCC[C@H]1C
",1.3983,0.799982315475,5.126890351613922
"O=C(NCc1ccc(N2CCSCC2)cc1)[C@H]1CCCN1C(=O)c1ccco1
",2.7538,0.8330050921559999,2.7581684016983434
"COc1ccc(CN[C@H](C)c2nc3c(s2)CCCC3)c(C(F)(F)F)c1
",4.9001,0.777814019956,2.960480680722373
"CCOC[C@@H]1CCN(C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)C1
",2.172,0.764023586884,4.345150611383194
"OC[C@@H]1CCCCCC[C@H]1O
",1.31,0.610558191855,2.7588709569760685
"C/C=C/CS(=O)(=O)C[C@H](O)COc1ccc(Cl)cc1
",2.0706,0.786781058061,3.0251422511302666
"N#Cc1cccc(OCCCCC(=O)N[C@@]2(C#N)CCSC2)c1
",2.62286,0.774764712565,3.117953333403681
"CCCCN(C(=O)c1ccc(Br)cc1N)C1CC1
",3.4360000000000004,0.8291962104289999,2.1581934479699374
"C[C@H](CNC(=O)Nc1nc2ccccc2s1)[NH+](C)C1CC1
",1.4834,0.791267859065,3.8602626197962913
"CCN(C)c1cccc(NC(=O)c2cnn3cc(Br)cnc23)c1
",3.2002,0.75063891501,2.442959891317029
"COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(C)o2)ccc1C
",2.72254,0.8438468605589999,2.613873613123962
"CC[NH2+][C@H](CCc1ccsc1)c1ncc[nH]1
",1.7284,0.794090508184,4.206412266398623
"Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)[C@H](C)n3cccn3)c2)cc1F
",3.33112,0.649400799187,2.645701739842377
"CCCS(=O)(=O)c1ccc(S(=O)(=O)[C@@H](C)CCCl)cc1
",2.6614,0.713932150803,2.814067052087285
"O=C(Cn1ccnc1)N1N=C(c2cccs2)C[C@H]1c1cccs1
",3.384,0.7154449410729999,3.0961331153864053
"CCc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12
",2.074,0.511979154877,3.452234702545612
"CC[C@@H](C)C[C@@H](C)NC(=O)C(=O)Nc1cccc(C(=O)N2CCCC2)c1
",2.802,0.761930180989,2.8315954575370395
"COc1ccc([C@H](CNC(=O)c2cccn2C)c2c[nH]c3ccccc23)cc1
",4.0769,0.51525016054,2.6757755728469768
"Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc2c3c([nH]c12)CCCC3
",3.19254,0.670446318877,2.4721907968535106
"Cc1cc(C)n2nc(C(=O)NC[C@H](C)Oc3ccccc3Cl)nc2n1
",2.5918400000000004,0.7548531142739999,2.8485839774256725
"COc1ccc(C[C@@H](C)[NH2+][C@@H](C)[C@H](O)c2ccc(F)c(F)c2)cc1
",2.5899,0.814229564661,3.707618666108457
"C[C@H]1CCN(C(=O)Nc2ccc(OC3CCCC3)c(F)c2)C[C@@H]1O
",3.3817,0.8720902382979999,3.0160043150498232
"Clc1ccc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)nc1
",1.8842,0.90515225623,3.2985187076122475
"O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(C[C@H]1CCCO1)c1nc2ccc(F)cc2s1
",4.0776,0.396771207816,3.016030116696822
"C[C@H]1SC2=C3CCCCCC3=NC2=C1C(=O)NCc1cccc(Cl)c1
",5.0184,0.775474022758,3.385452384019077
"COc1ccc(C[NH+]2CCCCC2)c(Cl)c1OC
",1.926,0.908818133478,3.6422471002000587
"O=C(NCc1nc2ccccc2[nH]1)c1ccccc1NCc1cccnc1
",3.5,0.4820703705560001,2.061444807991865
"COc1ccccc1[C@H](CNC(=O)N[C@@H]1C[C@@H]1C)[NH+](C)C
",0.5884,0.732214301439,4.037254620570481
"CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)[O-]
",2.30452,0.69588884746,3.4332894241528567
"C[C@H](CNC(=O)Cn1nc2n(c1=O)CCCCC2)Nc1ccccc1
",1.388,0.839246284689,2.825340845557541
"C[C@H](CC(=O)[O-])NC(=O)Cc1cn2ccsc2n1
",-0.417,0.8261827071960001,3.4857618815266584
"C[C@H](Sc1ccc(Cl)cc1)C(=O)O[C@H](C)Cn1cccn1
",3.649,0.584854225922,3.1164167267063307
"O=C([O-])[C@H]1CCCN(S(=O)(=O)c2cccc(Br)c2)C1
",0.5997,0.8174065536759999,2.895433079532633
"Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)[O-]
",1.71702,0.838983636367,2.4070836915639813
"Cc1ccc(O[C@H](C)C(=O)O[C@@H]2CCSC2)c(Br)c1
",3.57352,0.7627445033750001,3.2174751801029746
"COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccncc2)cn1C
",1.2462,0.8461876449250001,2.7789141204138077
"C[C@H](C[C@H]1CCCCC[NH2+]1)[NH2+]CC1CCOCC1
",0.261,0.745410044595,5.214949064602303
"Cc1cccc(N2CCC(NC(=O)N3CCc4cc(F)ccc4C3)CC2)[nH+]1
",2.68492,0.8811782293089999,3.136433654145714
"CCO[C@H]1C[C@@H](N(C)C(=O)Nc2ccc3c(c2)COC3)C12CCCC2
",3.9183,0.870552202646,4.136016429015534
"COc1ccc([C@@H](O)CCS(C)(=O)=O)c2ccccc12
",2.3165,0.920216853033,2.5132264187583484
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C(=O)Nc1cccc(Cl)c1F
",1.5468,0.695155657442,3.9534209179713775
"Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc12
",3.73202,0.43304741594,2.7837145972392374
"CC[NH+]1CCC[C@@H]1CN(C)[C@@H]([C@@H](C)[NH3+])C(F)(F)F
",-0.4533,0.7231532056910001,6.012330685678121
"COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3C)C2=O)cc1Cl
",2.89734,0.7124094434139999,3.245666228026403
"Cc1cc(C)c(C[NH3+])c(N2C[C@H]3CCC[NH+]3C[C@@H]2C)[nH+]1
",-0.88476,0.759102424605,6.406296937230155
"CN(C)C(=O)c1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1
",1.7219,0.886815812533,1.8772417339142
"C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)Nc1ccc(Cl)cn1
",2.8037,0.7978744554549999,2.6912330872534085
"Cc1ccccc1C[C@H]([NH3+])[C@H]1CSCCO1
",1.2800200000000002,0.870976554767,3.9784213832210416
"Cc1cc(C)n2cc(CSc3ccccc3)nc2n1
",3.63844,0.6622317778369999,2.3216914610070347
"CC(C)CCOc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2Cc2ccco2)cc1
",5.6453,0.540445045981,2.9745023272711446
"C[C@H]1OCC[C@@H]1c1nc(-c2ccc(N)cc2)no1
",2.2112,0.8231994019329999,3.228259352645175
"CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O
",2.5707,0.8323567829709999,1.980031213301718
"CC(C)N(C(=O)c1ccc(Br)s1)C(C)C
",3.7696,0.8049622167120001,2.446468030046521
"COC(=O)[C@H]1CCN(C(=O)[C@@H](C#N)c2ccccc2)C1
",1.31528,0.786648416726,2.8940427524758054
"C[C@H]1CC[C@H]([NH2+][C@@H]2CCN(c3ccccc3Cl)C2=O)C1
",2.1973,0.913944706783,4.22599562144068
"COc1ccc(F)c(N[C@H](C)c2ccncc2)c1
",3.4024,0.879408918857,2.352421664332089
"Cn1cc(NC(=O)[C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)cn1
",0.6432,0.837348962158,4.403677183265332
"COc1ccccc1-n1c(N)c(C#N)c2c(c1=O)CO[C@H](C(C)C)C2
",2.39728,0.927431103914,3.2392787218117203
"NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
",3.3093,0.697549307337,3.5073169617358686
"Cc1nc(C)c([C@@H](C)[NH+](C)Cc2cn(-c3ccccc3)nc2C)s1
",3.02996,0.765573816645,3.9544893288946246
"O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCc2ccccc21
",3.5306,0.616556815102,2.7685571634586634
"O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1)c1ccncc1
",4.1466,0.6816347157449999,2.3264127237190295
"N#Cc1ccccc1-c1ccc(CSc2nncn2C2CC2)cc1
",4.443980000000002,0.620088821987,2.2710539028911167
"O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Cl)cc1
",0.4977,0.873643688135,4.156892930264304
"O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1
",3.0599,0.754617282448,3.1857556281206585
"C[C@H](NC(=O)C1C[C@@H](C)O[C@H](C)C1)c1cccc(-n2cncn2)c1
",2.6481,0.933303596827,3.4141267286341637
"COC(=O)[C@H]1C[NH+](CC(=O)Nc2ccc(F)cc2)C[C@H]1C
",0.08800000000000001,0.7949471133689999,4.159863024870357
"COC(=O)[C@H](Cl)c1ccc(C)cc1
",2.44792,0.538947692159,2.3450694143347786
"N#C[C@@]1(NC2CC2)CCC[C@@H](OCC(F)(F)F)C1
",2.52228,0.8450979448549999,3.827277822636722
"Cc1csc(CS(=O)(=O)Cc2ccc(F)cc2)n1
",2.70562,0.8634954586560001,2.2252689644534516
"COCc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2noc(C)n2)o1
",3.29022,0.711682165899,2.94887456711767
"Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(Cc1cnc(-c3ccccc3)s1)C2
",4.3004,0.428800545301,2.6313381693460918
"CC(C)OCCS(=O)(=O)N1CCN(C(C)(C)C[NH3+])CC1
",-0.6207,0.7085164851639999,3.2225967823290285
"Cc1ccc(C)c(N2CCN(C[C@H](O)c3ccc4c(c3)CCO4)CC2)c1
",3.0939400000000004,0.905857518578,2.651119021921481
"C[C@@H](NC(=O)c1cccc[n+]1[O-])c1ccc(-c2ccc(F)cc2)cc1
",3.6171,0.569370632337,2.634564924647464
"C[NH2+][C@H]1C[C@H](Oc2c(C)cc(Br)cc2[N+](=O)[O-])C1(C)C
",2.40482,0.673804950916,4.286112714117937
"CC1(C)Oc2ccc(NC(=O)N3CCc4c([nH]c5ccccc45)C3)cc2O1
",4.2654,0.651016901689,2.486672707400153
"NC(=O)c1cncc(-c2ccc(F)cc2)c1
",1.9866,0.838435679681,1.7739207830406407
"COc1ccc(N2C[C@H](C(=O)Nc3ccc(C)c(F)c3)CC2=O)c(OC)c1
",3.14292,0.8637001116769999,2.457853032757381
"CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@](C)(N)C(F)(F)F
",1.6534,0.929747101634,3.044477735307572
"O=C(Nc1nnc(-c2ccccc2)s1)N1CCO[C@@H](c2cccc(F)c2)C1
",3.9496,0.7171887717409999,2.726411116496425
"CCC[C@@H]([NH3+])c1ccn(CCOC(F)(F)F)c1
",2.1076,0.829512654526,4.061884368478978
"Cc1c(NC(=O)c2ccc(I)cc2)cccc1C(=O)[O-]
",2.21542,0.8330587843170001,2.219090061125703
"C[C@@H]1CCC[C@@H](NC(=O)NCCCCn2cnnc2)[C@@H]1C
",2.1822,0.7921485963480001,3.487322069963194
"CS(=O)(=O)[N-]c1ccccc1C(=O)N1CCO[C@@H]2CCCC[C@H]21
",2.435,0.8483519232089999,3.8597959481478035
"C[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCCCC1
",1.3606,0.862546459246,3.926122986867679
"CCCn1cc(S(=O)(=O)[N-]c2cccc(C)c2)c2cccnc21
",4.14882,0.679212826221,3.2259982345122964
"O=C(NCc1ccc[nH]1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
",1.402,0.699434372009,2.7439427686344637
"CC(C)C[C@@](C)([NH2+]CC(=O)N1CCN(c2ccc(F)cc2)CC1)C(N)=O
",0.3278,0.747025304457,3.4454027662335065
"O=C(c1cc2c(s1)CCCC2)N1CCC[C@H](n2cc[nH+]c2)C1
",2.7198,0.8354345104090001,3.8359184991120316
"O=C(Cn1c(=O)[nH]c2ccccc21)OCc1nccn1CC(F)(F)F
",1.8318,0.7137980866240001,2.5929661812315885
"N#Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1
",2.85888,0.768877904363,2.31241368904786
"CC(C)(C)C(=O)NNC(=O)C(O)(c1ccccc1)c1ccccc1
",2.116,0.7590099406659999,2.2077684683256815
"COCc1cccc(C(=O)O[C@H](C)Cn2cccn2)c1
",2.275,0.759766464048,2.698528987768288
"C#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCO3)c1
",2.4472,0.8500966689820001,2.1423096552636807
"CCCn1c([O-])c(C(=O)NCCN2CC[NH2+]CC2)c(=O)c2ccccc21
",-0.9061,0.733303369064,3.5048332316674022
"Cc1ccc2c(CC(=O)N(C)Cc3nccn3Cc3ccccc3)c[nH]c2c1
",3.92222,0.538995840292,2.292925493380612
"CN(C(=O)N1CCOCC1)c1ccccc1
",1.575,0.725923203403,1.9326317529403043
"Cc1ccc([N+](=O)[O-])c(NCC2CC([O-])C2)c1
",1.45402,0.638903277911,2.767203371138216
"COc1cccc(CNc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c1
",3.5567,0.87060489529,2.667677422194004
"O=C(Nc1nnc(-c2ccc(Br)o2)o1)c1ccc(F)c(F)c1
",3.6226,0.742181827282,2.33485040433316
"COc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1
",3.4804,0.469336992083,2.1380687676750725
"C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CC[C@@H](C)c1ccccc1
",1.6381,0.765466788954,4.974256685240763
"Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
",4.79032,0.285354126359,2.4554300104210167
"CC[C@@H](C)N(CCOC)C(=O)c1nnn[n-]1
",-0.2841,0.685886755711,4.277264133680278
"Nc1nc(CN2CCO[C@H](c3ccc(F)c(F)c3)C2)nc2ccccc12
",3.0637,0.7721891783220001,2.8045270219214817
"Cc1sc2nc(CSCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]c(=O)c2c1C
",4.28532,0.586667659877,2.733962482496836
"O=S(=O)(CC1CCC1)[N-]c1ccc(OC[C@@H]2CCCO2)cc1
",3.3795,0.7559854898549999,3.6513187357984234
"COc1ccc(OC)c(CNC(=O)c2c3c(cn(-c4ccccc4)c2=O)C(=O)CC(C)(C)C3)c1
",3.9398,0.581824791996,2.53721704384002
"CCOc1ccc(C2=C[C@@H](C3=NN4C=Nc5ccccc5[C@H]4N3)N=N2)cc1
",3.8515,0.8734079734829999,4.172500391449861
"O=C(Nc1ccon1)c1sc2cccc(Cl)c2c1Cl
",4.4484,0.727473418368,2.470946379421953
"Cc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C)o1
",1.20344,0.887334027813,3.1442752276805037
"C/C=C(\C)C(=O)NC1CCN(C(=O)Cc2ccccc2OC)CC1
",2.3111,0.844291245607,2.2207623103046004
"O=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1
",0.7555,0.446416280084,3.836268085118991
"Cc1cc(C)cc(NC(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCCC4)c1
",3.41454,0.825235117458,3.0678583400087986
"COc1cccc(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)c1
",4.2683,0.731482566718,2.1692529317655627
"Cc1cccc(OCC[NH2+]C2CC2)c1
",1.09962,0.703683205394,3.2049625087690607
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)c1ccncc1F
",0.7383,0.869046303154,3.572502574351561
"Nc1nc(Cn2c(-c3cnccn3)noc2=O)nc2ccccc12
",0.867,0.5978766129909999,2.642134782011997
"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cnc3ncccn23)CC1
",1.0295,0.861018841991,3.2982890505348603
"Cc1ccc(C(=O)/C(=C(/[S-])Nc2cccc(Cl)c2C)[n+]2ccccc2)cc1
",4.91234,0.276204339793,2.845780415279318
"CCOCCN(C)C(=O)Cn1ccc([N+](=O)[O-])n1
",0.2862,0.406294559881,2.5823802611567483
"C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1
",3.5045,0.529630830166,3.1096005072195423
"O=C(CN1CCOCC1)N[C@@H](c1ccc(F)cc1)c1cccs1
",2.425,0.912983656681,2.480396690047039
"N#Cc1cccc(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)c1
",4.1208800000000005,0.821626708578,2.58790370707721
"Cc1nn2c(N(C)CCO)c3c(nc2c1-c1ccccc1)CCC3
",2.6219200000000003,0.799640599336,2.637833472886338
"O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
",0.8255,0.564510848464,3.721893023318039
"Cc1ccc(NC(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1Cl
",3.52072,0.828465978237,2.5170381188066777
"N#CCc1ccc(Cc2ccc(CC#N)cc2)cc1
",3.40956,0.812834607105,1.9476865807558996
"COc1ccccc1/C([O-])=N/S(=O)(=O)c1ccccc1F
",1.3301,0.637308198065,2.5140022411218244
"Cc1[nH+]ccn1C1(C(=O)[O-])CCN(c2nccc3occc23)CC1
",0.49742,0.713186842292,3.991182636765938
"CCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)C(=O)NC1CCC(C)CC1
",1.3222,0.8620892486,4.191799337674256
"CC1(C)CN(Cc2ccccc2C#N)CC[S@]1=O
",1.90118,0.822403447376,3.4069412661420437
"C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCOC[C@H]1C1CC1
",3.5214,0.819227484276,3.150872023811649
"O=C(COc1ccc(Cl)cc1Br)N1CCc2ccccc2C1
",4.0662,0.773708865695,1.9477717088351088
"C[C@H]1CCN(C(=O)c2scnc2C2CC2)[C@H]1c1cccc(F)c1
",4.3829,0.80093937744,3.4956570132365616
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C[C@@H]1CCCO1)C(=O)c1ccccc1
",3.4725,0.7447345864380001,2.8736989137170674
"Cc1noc(C)c1S(=O)(=O)NCCn1nc(-n2ccnc2)ccc1=O
",0.01234,0.6716613768170001,2.7510734339788403
"COc1ccc(CNC(=O)N[C@@H]2CCCc3cc(OC(F)F)ccc32)cc1OC
",4.182,0.69548940126,2.6745803751797954
"COc1ccc(-c2nc3cc(N4C[C@@H](C(=O)[O-])CC4=O)ccc3o2)cc1
",1.6062,0.714662900518,2.9365425395929985
"Cc1cc2c(c(NC(=O)c3ccccc3C(F)(F)F)c1)OCC(=O)NC2
",3.27472,0.845113222544,2.6077660279252
"CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(-n2cnc3ccccc32)cc1
",3.4023,0.725090965454,2.2181087280946152
"COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
",3.5122,0.8310035333660001,1.7195627250747842
"N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H]1c1ccc([N+](=O)[O-])s1
",3.917980000000001,0.489620472469,3.50147012587479
"Cc1nc2sccn2c1CN1CC[NH+](C2CCCC2)[C@@H](CCO)C1
",1.09832,0.860847703717,4.628709486349111
"O=C(CN1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1)Nc1ccccc1Cl
",0.7013,0.8381104030359999,2.5337746754600317
"CCC(CC)c1cc(CNC(=O)Nc2ccc3c(c2)C(=O)CCC3)on1
",4.4189,0.768812840469,2.6259074520416235
"O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=O)n2CCc1ccccc1
",3.5448,0.498841901452,1.9559914373583303
"CCOC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
",3.5751,0.533829795691,2.419156325980019
"Cc1ccc(C)c(N(C)C(=O)c2ccc(C#N)c(C)n2)c1
",3.1551400000000003,0.836360190741,2.3651197337924934
"Cc1ccc(CSCC(=O)c2ccccc2)cc1
",4.11112,0.720519059828,1.6051624674120344
"COCc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1
",4.3196,0.8453495921269999,1.931954292024903
"Cc1c(NC(=O)C(=O)N(C)CCc2ccccc2)cccc1C(N)=O
",1.7335200000000002,0.8189055580399999,2.0426144468789844
"CCc1ccsc1CNc1cc(C)ccc1[NH3+]
",3.10442,0.845084613214,3.1834588895328637
"CO[C@H](C)c1nc(CN(C)Cc2ncccc2C(F)(F)F)cs1
",3.8963,0.7698155640150001,3.247888997739347
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)[O-]
",1.6321,0.503378788127,2.7445418621548665
"COc1nn(C)cc1C(=O)Nc1nc2c(F)cc(F)cc2s1
",2.5689,0.8020083757800001,2.4819006585738936
"C[C@H](N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cccnc1Cl
",4.0094,0.752449936821,2.914708149844732
"COc1ccccc1[C@@H]1Nc2c(ccc(Cl)c2C)[C@H]2C=CC[C@@H]21
",5.48352,0.716357763368,3.3285340267006625
"CCc1ccc(N2C[C@H](C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)CC2=O)cc1
",3.6525,0.699266090305,2.726099637594201
"COc1ccc(C(=O)C[C@@H](C#N)c2ccc3c(c2)OCO3)cc1OC
",3.3126800000000003,0.738185106294,2.7424108618088945
"CC(=O)c1cccc(O[C@@H](C)C(=O)NC2CC[NH+](CC3CC3)CC2)c1
",1.23,0.739738195127,3.742198922480617
"C[NH2+][C@H](c1ccn(CCC(C)C)c1)C(C)C
",2.4245,0.764798853362,4.1516830310619675
"CCc1cc[n+](/C(C(=O)c2ccc(F)c(F)c2)=C(/[S-])NC)cc1
",2.59,0.393835167455,3.2203947180287797
"CCC(CC)C(=O)N1CCC(NC(=O)N[C@H](C)c2cc(C)oc2C)CC1
",3.68384,0.787281568359,2.919833968833723
"C[C@](O)(CNC(=O)c1noc2c1CCCC2)c1ccc(F)cc1
",2.33,0.908201533342,2.9629415421180454
"COc1cccc(C[S@](=O)Cc2csc(-c3ccsc3)n2)c1
",4.3291,0.637105806874,2.9825228223368843
"Cc1nccc(C(=O)N2CCC[C@@H](n3cc[nH+]c3C)C2)n1
",1.18634,0.8428603896950001,3.8530128451976817
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCCc2cc(Cl)ccc21
",2.8234,0.812885341189,2.826571006941524
"O=C(Nc1ccc2c(c1)COC2)N[C@@H](CO)c1ccc(Cl)cc1
",3.2253,0.792210510537,2.672212074662424
"CCN(Cc1ccoc1)C(=O)c1c(C)cccc1C
",3.55874,0.818595133185,2.2555116430891022
"COc1ccccc1[C@H](C)CC(=O)Nc1cc(C2CCOCC2)[nH]n1
",3.4446,0.824476912844,2.912340845557539
"CCOc1ccc2nc(NC(=O)CN3CCN(c4ccc5c(c4)OCCO5)C3=O)sc2c1
",3.3469,0.6027267976690001,2.4840461096415947
"Cc1ccc(C(CO)(CO)CCOc2ccccc2)cc1
",2.68652,0.8190448974339999,2.2086343896629383
"CC(=O)Nc1ccc2c(C(=O)[O-])c(C)c(O)nc2n1
",-0.03428,0.805748807264,3.1473177218050594
"CCn1nc(C)c(NC(=O)NCC(C)(C)c2cccc(C)c2)c1C
",3.92756,0.8441993801440001,2.332256946001852
"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(C#N)cc1
",2.20306,0.859616237403,2.9038384482887967
"C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(C)(C)C
",2.5797,0.873845529657,2.518624933331996
"O=C1C=Cc2cccc3c([O-])c(Cc4ccccc4)c(O)c1c23
",3.4193,0.77257894375,2.8379530596871203
"CC[C@H](C)/[NH+]=C/c1ccccc1O
",0.6902,0.667631311533,3.9048851286204918
"CC(C)N1CC[C@H](NC(=O)N(C)Cc2nc(C(F)(F)F)cs2)C1=O
",2.3126,0.893027240124,3.3143661633709147
"O=C(CSc1ccc(Cl)cc1)Nc1ccc(C(=O)[O-])cc1
",2.4343,0.858906902964,2.1168686530266925
"Cn1cc(CN2CC[C@@H](C[NH+]3CCCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
",1.4959,0.624001039153,3.896866902579865
"COc1cccc([C@@H]2N=C(Nc3ccc(C)cc3)N=C3N=C(C)C=C([O-])N32)c1
",2.81812,0.889329544186,3.5184285001974063
"Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1
",3.36032,0.691746557361,2.759448439360499
"Cc1ccc(CSc2nc3ccccc3o2)c(C)c1
",4.73694,0.614021676183,1.9882811113566845
"Cc1nn(C(C)C)c(C)c1[C@H](C)[NH2+]C[C@H](O)C1CCOCC1
",1.49274,0.844759307997,4.313715863721675
"COc1ccc(/C=C2/CCc3[nH]c(=O)ccc3C2=O)cc1Cl
",3.2494,0.851469412247,2.4895655408095863
"CCc1cccc(CC)c1NC(=O)CN1CCOC[C@@H]1C1CC1
",2.8607,0.870713733308,2.8031888793961506
"O=CNc1ccc(C(=O)NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)cc1
",0.203,0.549793942135,4.109808554379301
"COc1ccnc(NC(=O)[C@@H]2CCC[NH+]2Cc2ccc(F)cc2)c1
",1.4153,0.8806913787530001,3.9807732703911562
"CC(=O)N1CCC[C@H]1c1cnccn1
",1.16,0.677218463326,2.889491733534573
"O=C(NCCC(=O)N1CCCC1)c1cc2c(s1)-c1ccccc1OC2
",3.0498,0.905469589665,2.302022152931121
"C[C@H](NC(=O)N(C)C1CCC1)c1ccc(N2CCOCC2)cc1
",2.7781,0.923113098625,2.5704350332423047
"Cc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nnc2-c2ccccc2)cc1
",4.73582,0.549233572517,2.5330141462867393
"C[C@H](CNC(=O)C1CCN(c2cnc3ccccc3n2)CC1)c1ccccc1
",3.7661,0.716831099516,2.5509691521673865
"CC(C)[C@@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1
",3.1333,0.8399331788590001,2.8929231155976165
"c1ccn2c(CN(C[C@@H]3CCCO3)[C@@H]3CCSC3)cnc2c1
",2.8208,0.8423888197310001,3.5874569826027933
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(S(=O)(=O)c2cncc(F)c2)C1
",1.0787,0.890060260325,4.432875823656791
"O=C(CN1CCCOC1=O)NCCc1nc(C(F)(F)F)cs1
",1.6629,0.894374839277,2.653527140288901
"C[C@H]1CC[C@@]1(C#N)c1cccc(Br)c1
",3.64038,0.726426804965,3.5151881218128542
"C[C@H]1CCN(C(=O)[C@@H](C)Sc2ccccc2Cl)C[C@H]1O
",3.0499,0.861994309948,3.2191146645028836
"COc1ccc(NC(=O)N2CCC(Cn3cnc4cc(C)c(C)cc43)CC2)c(OC)c1
",4.61444,0.622895524046,2.3564127945114883
"COc1ccc(NC(=O)CSc2ccc(-c3ccncc3)o2)c(OC)c1
",4.0896,0.608084045607,2.2551236433098136
"COC(=O)[C@H](C)NC(=O)c1cc(Br)cn1C(C)C
",2.1228,0.868806799745,2.8194052399554628
"CC[NH+]1CCN(C(=O)Cc2ccc(NC(=O)/C=C(/C)c3ccccc3OC)cc2)CC1
",2.0267,0.674721295492,3.1252110462597398
"Cc1c([C@H]2C[C@H](C(=O)Nc3ccc([C@@H](C)O)cc3)N(C)S(=O)(=O)N2)cnn1C
",1.00012,0.7090110512729999,3.8072877755702073
"C[C@H](C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O
",1.5669,0.6077884908060001,2.7022164539790445
"CC(C)Oc1ccc(C(=O)[C@@H]2C[NH+]3CCN2CC3)cc1
",0.2392,0.818839365774,4.6718199558416655
"COC[C@@H](NC(=O)N[C@H](C)Cc1cc(C)[nH]n1)c1ccc(F)c(F)c1
",2.61422,0.7145218605779999,3.3240131072600536
"C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(O)cc1
",4.0872,0.6868302663529999,2.2124301487903093
"Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2nnc(CC(C)C)s2)c1
",4.57442,0.749588678045,2.754005438317721
"Nc1ccc(SCC(=O)NC(=O)c2ccccc2Cl)cn1
",2.3659,0.845051611388,2.1125693049171765
"Cc1cc(C)c(C(=O)NCCC(=O)OC(C)C)c(=O)[nH]1
",1.06324,0.8000839184399999,2.2942226168718443
"CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O
",2.8847,0.34500483115900005,2.5632877081997663
"COC(=O)C1(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)CCCCC1
",3.4786,0.841666781823,3.013448050993785
"CCCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1ccc(C(F)(F)F)cc1
",2.8341,0.767957717,3.846583774209989
"CC(C)[C@@H](NC(=O)C1=Cc2cc(Br)ccc2OC1)C(=O)[O-]
",1.1156,0.89135474826,3.3189936549142813
"CCC(=O)N1CC[C@@H](NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)C1
",2.0672,0.801390094122,4.710829241996007
"CCc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)Cn3nc(C)cc3C)cc2n1
",3.87764,0.604913150454,3.3200885276523464
"COc1ncccc1CNC(=O)c1cc(C2CC2)on1
",1.8856,0.905296862599,2.3458210585493333
"Cc1cnc([C@H](C)N[C@@H](C)Cn2c[nH+]c(C)c2C)s1
",2.42326,0.9132347563,4.575486657160027
"COc1ccc(O)c(C(=O)c2cnn(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)c2)c1
",2.1729,0.494940860246,2.708453881026537
"CN1CCN(C(=O)c2cc([C@@H]3CN(C(=O)c4ccccn4)CCO3)nc3ccccc23)CC1
",2.2311,0.6168835795350001,2.933717193240556
"COCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]
",-0.2737,0.7742468562720001,3.0208588359242823
"COc1ccc(NC(=O)[C@@H]2CC(=O)N(/N=C/c3c[nH]c4ccccc34)C(=N)S2)cc1
",3.4179699999999995,0.537132470887,3.275364760187067
"[NH3+]C1CCN(c2cccc[nH+]2)CC1
",-0.2886,0.654460598484,4.755217887660648
"COCc1cc(C(=O)Nc2cccc(CN3CCOCC3)c2)no1
",1.9055,0.8764367367120001,2.1468262105834253
"O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
",4.375,0.73059739072,1.8365818187252179
"CNC(=O)C1=C2[C@H](N=N1)NC(=O)C[C@@H]2c1coc(C(C)C)n1
",1.1935,0.8844629448549999,4.587596418576656
"COc1c(F)cc(NC(=O)c2cnc(Oc3ccccc3)cn2)cc1F
",3.808,0.728706420585,2.2182561006902723
"Fc1ccccc1CNc1ccc(-n2cncn2)cc1
",3.0185,0.782071498706,1.9257648175557132
"CC(=O)Nc1cccc(N)c1Cl
",1.8806,0.659343771419,1.9901814652539915
"O=C(NCCCF)Nc1c[nH]nc1-c1ccccn1
",1.9528,0.724964455202,2.8176279645035383
"COc1ccc(C(=O)CSc2nc(-c3ccc(F)cc3)cs2)cc1
",4.9328,0.442179454357,1.93232778726761
"O=C(Cn1cnc2cc3c(cc21)OCCO3)NCCc1ccc(F)cc1
",2.3055,0.7639787596690001,2.2376713922976688
"C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)NCc1ccc(Cl)nc1
",1.46298,0.7298014142470001,3.0658703746059155
"CC[NH+]1CCN([C@@H](C)CNC(=O)c2cc3c(s2)CCCC3)CC1
",0.9656,0.852695932534,3.983709277459626
"NC1=NC(=O)[C@H](CC(=O)N2CCC[C@H]2CCc2ccccc2)S1
",1.957,0.8996637441940001,3.1089055662220364
"C[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
",1.9712,0.450262963757,4.208842968904138
"CCCN(C(=O)[C@@H]1CC[NH2+][C@H]1C)C1CC1
",0.3592,0.7319878891089999,4.4329670512300146
"O=C(Cc1ccc(F)c(F)c1)Nc1ncc(Br)s1
",3.365,0.918047868886,2.1535403490688374
"CCC[NH2+][C@H](c1ccc(Cl)s1)[C@@H](C)OC
",2.4509,0.822074397224,4.578956169428889
"C[NH2+][C@@H](C)c1ccccc1OC[C@H]1CCCO1
",1.4986,0.848676283319,3.6142765452043584
"CN(C(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)[C@@H]1CCS(=O)(=O)C1
",-2.4055,0.533100047621,4.772972602621525
"COc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1nnc(C)s1)[NH+]=2
",-3.07538,0.558748334164,4.3414440105236975
"Cc1ccccc1O[C@H](C)CNC(=O)CN1C(=O)c2ccccc2C1=O
",2.17472,0.811308502308,2.4584906214999838
"Cc1ccsc1CN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",2.45862,0.8374506566680001,2.8763087255881103
"c1cnc(N2CCC[C@H](CNc3ccc4nccn4n3)C2)nc1
",1.8478,0.798076150625,3.0578415061005497
"CC(C)(C#N)NC(=O)CCN1C(=O)c2ccccc2C1=O
",1.0910799999999998,0.849473856963,2.2635302601082827
"Clc1nc2sccn2c1C[NH+]1CCC[C@H](c2ncc[nH]2)C1
",1.7348,0.7773189794650001,4.826359154262372
"Cc1cccc(OCC(=O)NNC(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)c1
",0.30402,0.582808369437,4.0603573806139615
"CCCc1cc(NC(=O)C(C)(C)Oc2ccc(F)cc2)n(C)n1
",3.3078,0.872910706348,2.382043069677131
"[O-]c1nc(C[NH+]2CCN(c3ccccc3)CC2)nc2c(Br)cc(Br)cc12
",2.1335,0.629739628843,3.8603673356175072
"Cc1cc(Br)oc1C(=O)Nc1c(F)cc(F)cc1F
",4.02012,0.8691355641249999,2.4540272240675023
"CC(C)c1noc(CCNCc2ccccc2N2C[C@@H](C)O[C@H](C)C2)n1
",3.1389,0.757026367468,3.202775135291718
"CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3ccc(C)cc3)sc2c1
",3.70992,0.437569996194,2.226725361081666
"C[C@H](O)CCN(C)C(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1
",2.2081,0.781794058094,2.9115333284616765
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N2CCCC[C@@H]2CCO3)cc1Cl
",3.9266,0.7368795528759999,2.7526028050150164
"Cc1nc(N2CCN(C(=O)c3cccc(O)c3)CC2)nc(C)c1CC(C)C
",2.95994,0.889928059422,2.2826798079918666
"CCOC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O
",2.1699,0.692244656445,2.5121868507991607
"C[C@@H](CCc1ccc(F)cc1)[NH2+]Cc1cn(-c2ccccc2)nn1
",2.4911,0.724634895122,3.3015637869972885
"CC(C)Cn1cc(NC(=O)c2ccccc2-c2nc(C(C)(C)C)no2)cn1
",4.1389,0.704269585125,2.4643431926072523
"O=C([O-])C[S@](=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
",0.3793,0.568113097529,3.8409871423918287
"COc1ccccc1CNC(=O)CCC(=O)Nc1nccs1
",2.1868,0.8220735016799999,1.9372002802636812
"O=C(NC1CCCCC1)c1cccc2ccoc12
",3.4953,0.85717027001,2.0735565000122342
"Cc1cnc(-c2nc(NCCc3c(C)noc3C)ncc2-c2onc(C)c2C)cn1
",3.7733,0.4962147771280001,2.995036747670316
"Cc1nn(CC(=O)Nc2nc3c(s2)CN(C)CC3)c(C)c1[N+](=O)[O-]
",1.49124,0.667748671356,2.6072132235704384
"Cc1cnc(C(=O)NCCc2c[nH]c3ccccc23)c[n+]1[O-]
",1.47722,0.5702153490240001,2.598547533010933
"O=C(Nc1cc(-n2cnnn2)ccc1F)N1C[C@H]2CCCC[C@@H]2C1
",2.4553,0.917094701142,3.157057178656804
"CC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1
",4.0388,0.592327550208,2.115724379758575
"C[C@](O)(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc(-c2ccccc2)cc1
",3.7304,0.627338241943,2.8347747926783686
"CCCn1c(S[C@H](C(=O)N(C)c2ccccc2)C(C)C)n[nH]c1=O
",2.7611,0.776846257017,2.9775051056786066
"N#Cc1cc(Cl)ccc1NCCCOCC(F)(F)F
",3.5925800000000003,0.794679188117,2.3408371092049904
"COc1ccccc1C[C@@H](C)N(C)C(=O)c1cc(C)n(-c2ccccc2)n1
",3.89252,0.645582850101,2.625360206846448
"C[C@@H]([NH2+]Cc1cscn1)c1cc2ccccc2o1
",2.7139,0.7788368913979999,3.8018984678836976
"CCOC(=O)C1=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H](c2ccncc2)C(C#N)=C1N
",0.58178,0.610824276439,3.5076927885077707
"C[C@@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc2cn[nH]c2c1
",4.7612,0.488243424541,2.4509458876270496
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)c1cc(Cl)c2c(c1)OCO2
",2.0518,0.905986203691,3.2414099259095512
"COC[C@@](C)(C#N)NC(=O)c1ccc(Br)cc1Br
",2.87008,0.872765154041,2.9843059969112744
"Cc1nn(C)c(C)c1[C@@H](C)[NH2+][C@H]1CCO[C@]2(CCSC2)C1
",1.7160400000000002,0.931493159996,5.4058959883401805
"Cc1nc(C)c(CC(=O)NCc2cc[nH+]c(N3CCCC3)c2)c(=O)[nH]1
",0.65994,0.8498517345640001,3.4280191668375317
"CC(C)Cc1nc(CS(=O)(=O)Cc2cccc(Cl)c2)no1
",3.0365,0.805411634033,2.426501710617845
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1
",3.0613,0.919739093681,2.7724973928354477
"CC(C)(C)c1ncc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)cn1
",3.4565,0.730582671558,2.48455769071914
"CCCCCCC(=O)Nc1ccc2c(c1)OCCO2
",3.3667,0.785178596105,1.7876780344336076
"COc1ccc(NC(=O)NCCCc2nc3c(s2)CCCC3)cc1OC
",3.7934,0.700513678996,2.2436017971559683
"CC(=O)Nc1ccc(C)c(S(=O)(=O)N2C[C@H](C)c3ccccc32)c1
",3.26582,0.91381794999,2.6475554553289573
"C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NC[C@@H]1CCCO1
",3.0559,0.897042153296,2.761324895332949
"CC(=O)c1ccccc1NC(=O)CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
",3.1678,0.351864923674,2.239176780525476
"Nc1c(Nc2cc(Cl)ccc2Cl)ncnc1N1CCCC1
",3.7094,0.875555521843,2.170952081970631
"CC[NH+](CC)CC(=O)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1
",2.2794,0.616521676572,3.2440786320280437
"Cc1nc(Cc2ccccc2)sc1C(=O)N1C[C@@H](C)OCC1(C)C
",3.68182,0.829571625513,3.102340926574131
"O=C1CC[C@@H](C(=O)N2CCc3n[nH]cc3C2)CN1CCCc1ccccc1
",2.1658,0.884574959751,3.1551178350942837
"CCn1c(C2CCN(C(=O)c3ccccc3Br)CC2)nn(CCOC)c1=O
",2.4934,0.69594562424,2.424846407182152
"Cc1cc(C(=O)NCc2nccc3ccccc23)c(C)s1
",3.84314,0.772439441068,2.1803190050475525
"Cn1nccc1CSc1nnc(-c2ccccc2)c2ccccc12
",4.3226,0.500299318503,2.3444726739791832
"CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(C)c(OC(F)F)c(C)c2)C1
",1.97834,0.8353121462530001,4.304088807028432
"O=C(Cc1c(F)cccc1Cl)N(Cc1cccs1)c1ccc2c(c1)OCCO2
",5.0877,0.556915741959,2.399525493380612
"Cc1cccc([C@@H](O)C[NH2+][C@@H](C)Cn2cc(Br)cn2)c1
",1.63952,0.847858636151,4.011261708519761
"COc1cccc(C(=O)NCCC2CCN(C(=O)NC3CCCCC3)CC2)c1
",3.5694,0.7648205159550001,2.086706689961808
"CCn1nc(C)c2nc(SCC(=O)[O-])n(CC3CC3)c21
",0.81312,0.7487016388519999,3.2465552359508774
"CCCn1cc(C(=O)NCc2ccc(OC)cc2)c2nn(-c3ccccc3)c(=O)c-2c1
",3.4874,0.48920983329,2.2900190017873587
"Nc1ccccc1OCCCOc1ccc(Br)cc1
",3.8792,0.627319332778,1.708732300167874
"COC[C@@H](O)C[NH+]1CCC(NC(=O)N[C@@H](C)C(C)C)CC1
",-0.6153,0.5278489732230001,4.492042280813238
"COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3n2)C[NH+]1Cc1cc(C)c(OC)cc1C
",1.98904,0.5669014955080001,4.150201033390683
"CC(=O)c1ccc(NC(=O)CNC(=O)C2CCCC2)cc1C
",2.44252,0.8200776333580001,1.8766512260392147
"CS(=O)(=O)CCC[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",-1.6130000000000002,0.676301829025,6.333366130619368
"O=C1CN(C(=O)CCS(=O)(=O)C2CCCC2)CCN1
",-0.3077,0.7961599492,2.581507579228436
"OCCN1CCN(c2cc(-c3cncc(-c4cccs4)c3)nc(-c3ccccc3)n2)CC1
",4.0484,0.467422829179,2.4439042525173957
"CC1(C)C[C@H](NCC2CC2)C[NH+]1Cc1ccccc1
",1.622,0.828449758114,4.1311629885209715
"COc1ccc([C@H](O)[C@H](C)NC(=O)Nc2ccc(F)c(C)c2)cc1
",3.38632,0.7705286259440001,2.700316079755705
"CCN(C(=O)NCc1coc(-c2ccc(C)cc2)n1)[C@H](C)C(C)C
",4.22602,0.828209898722,2.8535086021821052
"[NH3+]C[C@H](C1CC1)[NH+]1CC2(CCOCC2)C1
",-1.2978,0.633599510431,5.60778321668659
"CCOc1ccc(N2C(=O)NC(=O)/C(=C\NN3CCCC[C@H]3c3cccnc3)C2=O)cc1
",2.6788,0.5288772322999999,3.1027614688336893
"NC(=O)c1ccc(C[S@](=O)CCCc2nc3ccccc3o2)cc1
",2.8082,0.710546913357,2.8466308581869697
"Cn1nc(C(=O)NCCn2cc[nH+]c2)c(=O)c2cc(F)ccc21
",0.1182,0.761518483043,3.365710187175017
"Cn1cc(Cl)c(C(=O)NCCc2cc3nc(-c4ccncc4)ccn3n2)n1
",2.1507,0.573721367071,2.7703644233764813
"CC[C@@](C)(NCCc1ccc([N+](=O)[O-])cc1)c1nccs1
",3.5088,0.613351504368,3.025213184180732
"CN[C@@H](c1ccc(C)s1)C1([NH+]2CCCC2)CCCC1
",2.30852,0.865828766057,4.723972713744574
"C[C@@H]1C[NH+](C)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
",-0.78152,0.817615878925,4.168134037750511
"CS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)cc1
",4.43,0.524981036246,2.1774701371688305
"O=C(c1ccc([O-])nn1)N1CCC(c2nnc(C3CC3)o2)CC1
",0.8304,0.8382743533920001,3.0346418708759315
"CNC(=O)C[NH+](C)Cc1cccc(C[NH3+])c1
",-1.8108,0.574676821536,4.609011686127832
"CCc1c(C(=O)Nc2cnc3c(c2)c(C)nn3C)cnn1-c1ccccc1
",3.27712,0.5956084141100001,2.3343463414584007
"COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(Cl)c2)cc1
",2.6541,0.817494599398,2.216002308475812
"CCC[C@@H]1CN(C(=O)Nc2cnccc2C)CCO1
",2.42282,0.9108287124,2.747598168290029
"CCOCc1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)cc1
",4.62292,0.658650960155,1.9929604665946383
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(C[NH+](C)C)cc1
",-0.7586,0.686919811478,4.764053989972352
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)[C@H](C)CC
",3.47842,0.8010225856829999,2.5990392041123904
"Cc1ccc(N)c(SCCC[C@H]2CCC[NH2+]2)c1
",2.17532,0.479901866279,4.150688648050338
"O=C1CC[C@H](NC(=O)CCSc2ccnc3cc(Cl)ccc23)CN1
",2.7652,0.796674583363,2.9428957411301138
"Cc1cc(C)n2nc(C(=O)Nc3ccc4nc(-c5cccs5)[nH]c4c3)nc2n1
",3.59824,0.478645594155,2.565457117312235
"C[C@]1(C(N)=O)CN(Cc2ccc3ncccc3c2)CCO1
",1.311,0.933362718853,2.966402075966913
"Cc1c(NC(=S)N/N=c2\sc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C
",2.83992,0.38927761577,2.566775240470569
"COc1ccc([C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NC2CC2)c(OC)c1
",3.4916,0.747272487062,2.9477732425698107
"N#Cc1cccc(NC(=O)N(Cc2ccco2)Cc2ccccc2O)c1
",4.0911800000000005,0.700077605056,2.210450412540583
"CCOc1ccccc1Oc1ccc(CNC(=O)N2CCN(c3ccccc3)CC2)cn1
",4.3044,0.577960137187,2.118608714572696
"O=C(NCc1ccc(-n2cccn2)cc1)NOC1CCCC1
",2.5457,0.83229106027,2.3953614636956324
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)[C@H](C)c2ccc(Cl)s2)C1
",3.9428,0.740497819385,3.522769947002548
"C[C@@H](CS)CSc1ccc(Cl)cn1
",3.393,0.620121384243,3.1569312824666462
"COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cn3)c2N)cc1
",3.03602,0.594795652702,2.2108689905031618
"O=C(NC[C@]1(O)CCc2ccccc21)[C@]12CC[C@H](C[C@@H]1Br)C2
",2.8903,0.804214027467,4.877203562033086
"Nc1ccc(C(=O)N2CCCN2)cc1
",0.6193,0.6514810017670001,2.4499178933844465
"CN1C(=O)C[C@@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)[C@H]1c1ccccc1
",-0.723,0.770106934692,3.994445332278264
"CC1=CC(=O)[C@@H](C(=O)NCCC2=CCCCC2)[C@@H](C)N1CCC1=c2ccccc2=[NH+]C1
",0.7411,0.513894301823,4.533294930967046
"C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1
",3.4886,0.905574875783,2.1073235674192023
"COC(=O)CN[C@@H](c1cccs1)C(C)(C)C
",2.5979,0.821220878167,2.8417917967149187
"COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
",3.0195,0.769667018388,2.392757799880668
"C[C@H](c1ccccc1F)N(C)[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",2.6176,0.8918782262980001,4.027709384005768
"O=C1NC2(CCCC2)C(=O)N1CC[NH+]1CCc2ccccc2C1
",0.4922,0.814326514041,4.357416638119096
"CC(C)c1nc(CC(=O)N2CCC[C@@H](O)C2)cs1
",1.7923,0.915548789999,2.79668034306512
"CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)s1
",3.1379,0.455683907301,2.5471477156028346
"O=C(NCCc1c[nH]c[nH+]1)[C@@H]1NN2C(C(F)(F)F)=CC(c3cccs3)=N[C@H]2[C@@H]1Cl
",1.6204,0.616494202126,5.360492076493151
"Cc1noc(C)c1COc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1
",3.44024,0.6752079538160001,2.6655201902427823
"CC1C[NH+]([C@H](C)[C@H]2CCC[NH2+]C2)C1
",-1.1171,0.571312625412,6.259373025774512
"CN(CCc1cccs1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",3.5712,0.569818192304,2.237891539535255
"CCC(O)(CC)CNC(=O)Cc1cccc(F)c1F
",2.1746,0.835478135365,2.36879735981411
"C[C@H]1CN(Cc2ccccc2NCc2nnnn2C2CC2)C[C@@H](C)O1
",2.2293,0.870396024365,3.2002383580961755
"Cc1cccc(C)c1/N=C1\CCCCCN1
",3.49704,0.7459879509049999,2.8487625221710755
"C[C@H]1CC[C@@](C#N)([C@]2(O)CCC[C@H](C)[C@@H]2C)C1
",3.5035800000000004,0.738532441559,4.507949584043995
"CN(C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1)[C@H]1CCS(=O)(=O)C1
",-1.4905,0.67681601486,4.395255270563488
"Cc1ccc(N/C([S-])=[NH+]/CCCN2CCOCC2)cc1
",0.11272,0.359152737837,3.1835412595824195
"O=C(CC[C@@H]1CCC[NH+](Cc2cnn(-c3ccccc3)c2)C1)Nc1ccccc1F
",3.2252,0.622092266217,3.7923184973150654
"COC(=O)CCNC(=O)c1ccc2c(c1)CCO2
",0.9144,0.817725988997,1.9188163309692907
"COc1cccc(S(=O)(=O)[C@@H](C)C(=O)NCC(C)C)c1
",1.6296,0.8736921726540001,2.523914367036486
"C[C@H]1CCCN(C(=O)C(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)C1
",3.1602,0.8214600652449999,2.5653065260007164
"Cc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
",2.91856,0.6167872028320001,2.4094481907519953
"C=C(C)[C@H]([NH2+]CC)[C@H](C)CC
",1.5605,0.587086247729,4.948651194480497
"C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(F)c1
",1.49792,0.76424204868,3.0008671060722167
"c1cc(C[NH+]2CCC[C@H](c3nccs3)C2)c2cc[nH]c2c1
",2.5869,0.763440787228,4.361011511582472
"O=C(Cc1csc(-c2cccs2)n1)NCCn1ccc2ccc(F)cc21
",4.3243,0.514806040651,2.4252776676013124
"CC(C)(C)c1ccccc1NC(=O)c1nnn[n-]1
",1.3786,0.8717388958040001,3.2933612721457615
"O=C(CSc1cccc(F)c1)c1cc(F)ccc1O
",3.6454,0.6678524223910001,1.9926855182705268
"COc1cccc(C(=O)NCc2ccc(C)cc2O[C@H]2CCOC2)c1F
",3.24042,0.846612422111,2.7236953462458047
"CNS(=O)(=O)c1cc(NC(=O)c2cc(C)cc(C)c2)ccc1C
",2.77226,0.898604293647,1.9293385322790435
"COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1
",0.7813,0.6539267031189999,2.2947996307144716
"Oc1c(Cl)cc(Cl)cc1C[NH+]1CC[C@]2(O)CCCC[C@@H]2C1
",2.4089,0.779429039455,4.668152500210913
"Cc1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)s1
",3.0028200000000003,0.79695657722,3.000087882345936
"C[NH+](Cc1ccccn1)C[C@H]1Cc2ccccc2S1
",1.8133,0.91983459994,4.1046149115978965
"C=CCNC(=O)NC(=O)[C@H](C)Nc1ccc(CC(=O)NC)cc1
",0.7873,0.567671915779,2.6831241625745097
"CCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2OC)cc1
",4.3992,0.7640206866570001,1.7980720806661417
"COc1ccccc1N1C(=O)CC[C@H]1CC(=O)[O-]
",0.3306,0.787146347695,3.112682804603581
"CNS(=O)(=O)c1cccc(C[NH2+]Cc2ccc(C)c(F)c2)c1
",1.30582,0.851251914034,3.00175790951967
"CC(C)CC1(c2nc3cc(N)ccc3o2)CCCC1
",4.2679,0.802364841379,2.7999668922424656
"O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2)CC1
",4.9869,0.572738865638,2.3374904725666936
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(CCc4cccs4)c3C)C2=O)cc1
",4.36746,0.41199102526,2.9322496015607573
"O=C1N=C([N-]c2ccc(C(=O)[O-])c(O)c2)S/C1=C\c1ccc[nH]1
",1.7595,0.838506339471,4.179957761139514
"CC[C@H](c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
",3.7679,0.780697245128,2.540952734003083
"Cc1cc(=O)[nH]c(-c2ccc(NCCOc3cccnc3)nc2)n1
",2.02622,0.6775720719570001,2.524654122671338
"CC(C)N1C(=O)C[C@@H](NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1=O
",2.3124,0.832191967872,2.9553797679699536
"CCOc1ccc(O)c(/C=[NH+]/[C@H]2[C@@H]3CCO[C@@H]3C2(C)C)c1
",1.1039,0.827423212889,4.404040635804131
"CCCOc1ccc(Nc2snc(C)c2C(=O)[O-])cc1
",2.34742,0.8848420670110001,2.6576199162705585
"C=CCOc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
",3.8114,0.458122386773,2.175471503743065
"Cc1noc([C@H](OC(=O)c2cnn(C)c2)c2ccccc2)n1
",2.05792,0.688622078891,2.91990335118304
"Cc1cccn2cc(CSc3ccc(N)cc3F)nc12
",3.65632,0.574645147544,2.450126321707227
"O=C(C[C@@H]1OCCc2ccsc21)N1CCN(CCO)CC1
",0.8885,0.910938922202,3.0852995286781364
"CN1CC[C@@H]([NH2+]C2CCN(Cc3cccnc3)CC2)[C@@H]1c1ccc(F)cc1
",2.1939,0.880347916979,3.817332217155801
"CCC[NH2+][C@H](CC)[C@H](CC)c1ccc(F)cc1
",3.0713,0.7426217558949999,4.013390937802641
"COC(=O)c1ccc(CNC(=O)c2ccc(F)cc2F)cc1
",2.6814,0.8800043664239999,1.6615591705537192
"O[C@@H](c1cc(Cl)cs1)c1cc(Br)ccc1F
",4.3848,0.832890700521,3.0455574903236355
"CCc1nn2c(O)c(C)c(C)nc2c1-c1ccc(OC)cc1
",3.28974,0.79182264574,2.4544239877037803
"CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1F
",4.4909,0.322133183975,3.0931621349289866
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1
",2.182,0.830579990746,3.188038538572388
"C[C@@H]([NH2+]C[C@H]1CCCN1S(C)(=O)=O)c1ccc(F)cn1
",0.2691,0.868986812465,4.160068301926355
"CCOc1cc(/C=N/NC(=O)CCn2cnc3ccccc32)ccc1O
",2.681,0.503261021,2.25147748946366
"O=c1[nH]cccc1-c1c2oc3cc(O)ccc3c2nc2c1c(=O)[nH]n2C1CCCC1
",3.8,0.402571857533,3.1648273483880587
"CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
",2.4528,0.656986367446,2.002123252457423
"C[C@@H]1[NH2+]CC[C@@H]1CN1CCC(C(F)(F)F)CC1
",1.2325,0.7916641153280001,4.371084227491677
"O=C(N[C@@H](Cc1ccccc1)C(=O)NC1=NCCS1)c1cccs1
",2.3082,0.8619129144869999,2.7410477430412445
"Cc1cc2cc(C(=O)NCC(=O)NCC(C)C)oc2cc1C
",2.5516400000000004,0.889603523019,2.156642587955986
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)C(=O)Nc1ccc(Br)cc1C
",2.11542,0.6826199085340001,2.7879008545402755
"COc1ccc(-c2cc(C[NH3+])ccc2F)c(OC)c1OC
",2.2604,0.921377280576,2.601765371095299
"CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(NC(C)=O)cc1
",5.2778,0.62901939995,2.6814377652293477
"CCOc1cc([C@H]2C(N)=NC(=O)N2C(C)C)ccc1O
",2.0332,0.885227873038,3.2170573278492567
"COc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCc4ccc5c(c4)OCO5)c(=O)n3n2)c1
",2.99472,0.43795744131,2.6521829858662507
"COc1cc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
",3.8857,0.577370055156,2.1653733530904264
"Br[C@H]1CCCC[C@H]([C@@H]2CCOC3(CCOCC3)C2)C1
",4.306,0.504844646638,4.3955238156232515
"O=S(=O)(Cc1ccccc1)NCc1cccn1Cc1ccccc1
",3.156,0.7082117239069999,2.0006444523416675
"CN1[C@H]2CC[C@@H]1C[NH+](CC(=O)Nc1nc3ccc(F)cc3s1)CC2
",1.1253,0.884585503312,5.028542622932215
"CC(C)Oc1ccc(/C=C/C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1
",3.4167,0.825073005228,3.5619466381364266
"COc1ncccc1CNC(=O)CSc1ccc([N+](=O)[O-])cc1
",2.4069,0.474984946427,2.0971362226779764
"COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2C)cc1
",3.3895,0.4718538452260001,1.924183928484334
"CCc1cccc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)c1
",4.1852,0.7352812769689999,1.9516791102653936
"CC(C)(c1ccccc1)c1nnc(NC(=O)C[C@H](O)c2ccccc2)s1
",3.9262,0.668995030204,2.739562290112751
"O=C1CN(C(=O)Cc2coc(-c3ccccc3)n2)CCN1
",0.8425,0.920859366226,2.295357617910101
"O=C(Nc1nonc1-c1ccc2c(c1)CCCC2)c1cc2ccccc2oc1=O
",3.9741,0.51564400254,2.4381666409782383
"O=C1CCCC[C@@H]1Sc1nncs1
",2.1419,0.758892064015,3.3086096225476176
"Cn1cc(S(=O)(=O)N[C@@H]2CCCc3ccc(F)cc32)c(=O)n(C)c1=O
",0.579,0.875615107427,2.963249329720435
"Cc1ccc(C)c2sc(OC3CCN(C(=O)c4ccc(Br)o4)CC3)nc12
",4.95224,0.559456634243,2.606897057031228
"CC(C)C[NH2+]Cc1nc2c(s1)CCC2(C)C
",2.0863,0.8599504241779999,4.367062111711968
"C/C(NCCc1ccccc1)=C1/N=C(c2ccccc2)OC1=O
",3.0538,0.6742321121520001,2.2477666386454764
"Cc1cc(F)cc(NC(=O)c2cccnc2Cl)c1
",3.43482,0.826994068154,1.914145887530376
"C[NH+](C)CCC1CCN(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)CC1
",0.3626,0.648059385379,4.494910689562113
"COC(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2C2CC2)c2ccccc21
",2.7260000000000004,0.802310345802,3.4964984816557463
"Cc1cc(CNC(=O)c2n[nH]c(C(C)C)n2)cc(C)c1F
",2.61404,0.906256072309,2.6744622439139505
"N#Cc1cccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1
",0.30288000000000004,0.780202908854,2.880218487593368
"O=C(CCc1ccccc1F)N1CCc2ccc(Cl)cc2C1
",3.9966,0.808225561479,1.9585299505933518
"N#Cc1cc2c(nc1NC(=O)Cn1cccc(C(F)(F)F)c1=O)CCC2
",2.26118,0.909205517841,2.6736102586944317
"Cc1csc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1
",4.33892,0.507321906665,2.514174078340602
"O=C(CCCc1cccs1)NCC1CC1
",2.597,0.786702908893,1.9780025284640248
"C[C@H](SCc1nc2ccccc2c(=O)[nH]1)C(=O)[O-]
",0.2947,0.8767825130589999,3.201904650757428
"CCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
",2.7647,0.586248757755,2.6163596373060964
"Cc1noc(C)c1[C@H](C)NC(=O)NC1CCC2(CC1)OCCO2
",2.33734,0.8925531674439999,3.7232988142208345
"COc1ccccc1CNC(=O)c1cc(C)nn1C
",1.6671200000000002,0.915758414822,1.892094516819148
"C[C@@H]1CN=C(Nc2ccc(Br)cc2)S1
",3.3523,0.830812444724,2.8601067335345736
"Cc1cnc(CN(Cc2ccccc2)[C@@H](C)CCO)cn1
",2.55812,0.847397949922,2.815836691351528
"CCc1ccc(C(=O)N2CCC[NH+](CCCC[NH3+])CC2)o1
",-0.4051,0.727355686761,4.650449768274607
"COC1CC[NH+](CC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)CC1
",2.36756,0.845450301393,3.4913171606965374
"C[NH2+]Cc1cncc(N(C)[C@@H](C)c2cccs2)n1
",1.4287,0.896482597938,4.019680487861499
"COC(=O)c1ccc(Oc2ncnc(Nc3cccc(C(C)=O)c3)c2N)cc1
",3.5839,0.481497743055,2.159215139599372
"Cc1ccc([C@@H](C)[NH2+]Cc2ccn(-c3ccc(F)cc3)n2)o1
",2.73742,0.783320638353,3.580292362172049
"C[NH2+]C1CCC(NS(=O)(=O)c2ccc(C)c(F)c2)CC1
",0.91682,0.881396689849,3.0744953758110185
"Cc1cn2c(CN(C)C(=O)[C@H](C)Cc3c(C)noc3C)c(C)nc2s1
",3.45468,0.6840468444869999,3.4481803251955485
"COc1ccc(NC(=O)N2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)cc1
",2.22224,0.77410301718,2.952845501312208
"Cn1cnnc1SCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1
",2.8269,0.645864451837,2.321575437309498
"CN1CCO[C@@H](C[NH2+]C[C@@H]2CCCN(S(C)(=O)=O)C2)C1
",-1.4480000000000002,0.714405064955,4.24128835687141
"Cc1ccccc1C[NH2+]C(C)(C)CO
",0.8293200000000001,0.7432803976279999,3.2897477921698703
"Cc1cc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c(Cl)cc1Cl
",3.71502,0.729527407737,2.1571237202328906
"COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1
",4.28172,0.511284638487,3.10742862423
"CCc1ccc(C(=O)NNC(=O)CSc2ccc(Cl)cc2)o1
",3.0487,0.641581656621,2.129295317484523
"CC1(c2cccc(F)c2)C[NH2+]C1
",0.6604,0.642249730996,3.4749387642050404
"COC[C@H](O)C[NH+]1CCC(NC(=O)[C@@H]2SCCc3sccc32)CC1
",0.2493,0.6870533981129999,4.849388655006541
"CC1(C)C(NC(=O)[C@H]2CCCC[C@@H]2C[NH3+])C1(C)C
",1.5855,0.795213484252,4.09248217147937
"C=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2
",3.6314,0.609321497338,3.352151604410004
"C[C@H]([NH2+]C[C@H]1CNc2ccnn2C1)c1ccccc1C(F)(F)F
",2.2682,0.907660473713,4.486641155248396
"CCN1C[C@@H](C(=O)N2CCC[C@@H](C(=O)Nc3cccc(C)n3)C2)CC1=O
",1.43552,0.891756196015,3.0383725123315592
"O=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1Cl
",3.5132,0.775111557693,4.0331275725651015
"O=C1C[C@H](C(=O)[O-])c2c(nc(Nc3ccc(Oc4ccccc4)cc3)[nH]c2=O)N1
",1.4815,0.6050113554600001,3.26943824267228
"CC1=C(C(N)=O)[C@H](c2ccccn2)n2nc(SCc3ccccc3Cl)nc2N1
",3.393,0.610700992951,3.3508744617358674
"CCOC(=O)c1[nH]ncc1C[NH+]1CCCC[C@@H]1CN1CCCC1=O
",0.1462,0.744139955343,4.434826782096841
"Cc1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)c(C)n1C1CC1
",4.94444,0.636680405068,1.872385928304336
"CCc1ccc(NC(=O)C(=O)N(C)Cc2cccs2)cc1[N+](=O)[O-]
",2.8158,0.507856185795,2.3805244123816247
"Cc1c(Cl)cccc1NC(=O)C[NH+](C)Cc1ccc(Cl)nc1
",2.35022,0.822622614323,3.534125040968662
"O=C1CCCCN1CN1CCN2C(=O)NC[C@H]2C1
",-0.3342,0.757867611057,3.1801241182130493
"CCc1nc(OCC(=O)c2ccc(F)cc2)c2sc3cccc(F)c3c2n1
",4.9468,0.437728548074,2.5270326551447155
"CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1
",3.9682,0.400828490515,2.369149869842264
"C[C@H](/C([O-])=N/S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(F)c1
",1.9851,0.3555551979,3.2210319695839336
"O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc2ccccc2n1
",3.4096,0.592357891774,1.9791505683847392
"CCc1ncc(S(=O)(=O)N2CCC[C@@H]2CC(C)=O)[nH]1
",1.1043,0.889454382324,3.1942437304202063
"C[NH+](C)Cc1cccc(NC(=O)NCc2nc3ccccc3s2)c1
",2.2625,0.668086411723,2.836620094959919
"C[C@](N)(c1nc(-c2cccc(Br)c2)no1)C(F)(F)F
",3.2353,0.900041191926,3.1330814262085815
"C[NH2+]Cc1cc(Cl)cc(Cl)c1OC[C@H]1C[C@H]2CC[C@@H]1C2
",3.5016,0.864091449441,4.868974848623371
"CC(C)[NH+](C)CCOC(=O)c1ccco1
",0.3595,0.7326462021600001,3.94480429478894
"CC[C@@H](CCC(=O)[O-])CC[NH+]1CCC[C@@H]1C
",1.99840144433e-15,0.684340691409,5.542806365438796
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1
",1.6865,0.871135832549,3.8505800729216553
"CC(=O)N1CCC[C@@H](C(=O)O[C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)C1
",3.38472,0.410489922817,3.0031360293975773
"O=C(N/N=C/c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
",3.1212,0.516533389064,1.876576866846772
"O=C1C(Cl)=C(N2CCC(C(=O)NCc3cccs3)CC2)C(=O)c2ccccc21
",3.6059,0.8085467221170001,2.3910936985088167
"CC(C)CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O
",3.5765,0.582429899205,2.6479997274047875
"CN(C)c1ccc(CN(C(=O)COc2ccccc2)c2ccccn2)cc1
",3.7598,0.623925160502,2.0508703405362456
"Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)NC(C)C)cc12
",3.73022,0.653165640146,2.3108160279251995
"Cc1cccc2sc(OC3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)nc12
",3.74502,0.435527311148,2.4782206438476813
"CC(C)[C@@H](NCC(=O)NC1CCOCC1)c1ccccc1
",2.2685,0.8465257330570001,2.5216059221207594
"CCc1ccc(O)c(NC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)c1
",4.2618,0.785520455077,2.9951281714139832
"Cc1cccc(CN2C[C@H](c3nc(-c4ccccn4)no3)CC2=O)c1
",2.95612,0.7264274238249999,2.7296025684237146
"COC(=O)c1c(NCc2ccco2)c2cccc(Cl)c2[nH]c1=O
",3.1732,0.706539720801,2.4079653351040107
"O=C1C[C@@H](c2ccc(O)cc2)c2cnn(-c3ccc(F)cc3)c2N1
",3.1911,0.7497336769480001,2.9287084501602134
"CC(C)c1nn(C)c(Cl)c1[C@@H](O)Cc1cc(F)ccc1F
",3.7512,0.905856926737,3.087534328714165
"CCCC(=O)C(=O)N1CCc2nnc(CCc3ccccc3)n2CC1
",1.8172,0.7575649780249999,2.4263627746381804
"COCCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)C[NH+]2C
",1.6139,0.903996688362,4.323515662548725
"C[C@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C1
",2.1583,0.732657352369,4.599668969391173
"CCCCS(=O)(=O)Cc1cn(-c2ccccc2)nc1-c1ccccc1
",4.2542,0.6112834323399999,2.1170820054074118
"COC(=O)C1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2)CC1
",2.0046,0.8024609121259999,2.336882165811033
"N#CC(C#N)=CN[C@@H](c1ccc(F)cc1)c1cccs1
",3.49726,0.8540028850570001,3.2100933602379222
"COCc1cccc(CNC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)c1
",3.19616,0.690767227052,2.0646988849149452
"C[C@@H](Sc1nnc(N)s1)C(=O)NCc1ccc2c(c1)OCO2
",1.646,0.806322908358,2.770742911622598
"COc1cccc([C@H](Br)Cc2cccc(F)c2F)c1
",4.6521,0.7099031989839999,2.493670446954761
"Cc1ccc(C(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)NC(C)C)cc1C
",0.65304,0.8756397611650001,3.4276122392105908
"CO[C@H](C)C(=O)N1CCC(c2nc3ccccc3s2)CC1
",3.0372,0.865298631728,2.6233797682746047
"CNC(=O)c1nc(CN2CCO[C@@H](Cc3ccc(F)cc3)C2)no1
",1.0118,0.891313891034,2.912552597317404
"CCOC(=O)[C@H](C)c1nc(Cc2ccc(C)c(C)c2)no1
",2.94384,0.784109486883,2.7947888664178406
"Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@@H]3c3nnc(-c4ccccn4)o3)cc12
",4.21744,0.493245393356,3.0115617190421635
"CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc(C)c1C
",2.99368,0.84390539281,2.228460120368375
"CCO[C@H](C)c1noc(CN2CCN(C(=O)c3ccc(C)o3)CC2)n1
",2.02652,0.7931799799699999,2.957843364517453
"CCCc1cc(NC(=O)[C@@H](C)c2cccc(F)c2)n(C)n1
",3.2539,0.903186723804,2.748206107797152
"COC(=O)CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",0.9883,0.76887443668,2.201474093319499
"CC[C@@]1(c2ccc(Br)cc2)C[NH+]=C(N)N1C1CCCC1
",1.7079,0.8888543671160001,3.8295022671205117
"CC(C)[C@@H](C)OC(=O)c1ncn(-c2ccccc2)n1
",2.4686,0.790837048122,2.8200660928183314
"C[C@@H]1SCC[NH+](C2CCSCC2)[C@H]1c1ccccc1
",2.6435,0.890989713168,4.848404810637961
"Cc1nc(OC(C)C)cc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)n1
",2.64102,0.6111853444659999,2.431846883416922
"CNS(=O)(=O)c1cccc(C(=O)N2CCC([NH+](C)C)CC2)c1
",-0.6562,0.8051604448880001,3.036097203340602
"O=C(c1c(O)cccc1O)N1CC[C@@H](C[NH+]2CCCCC2)C1
",0.6287,0.781383640414,4.04466159294128
"CCn1ncnc1[C@@H](O)c1c(Cl)cccc1Cl
",2.6865,0.930160585287,2.9987009129890474
"Cc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nc3ccccc3c2=O)nc1
",3.87612,0.482702666034,2.9931068612766847
"CC(C)NC(=O)CCN1CCO[C@H](CNc2cccn[nH+]2)C1
",-0.0769,0.758807198107,3.837026428106116
"O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)[C@H]1CCCOC1
",3.4579,0.918489888564,2.7010158156740776
"O=S1(=O)CCCS(=O)(=O)C1c1ccccc1Br
",1.681,0.787048785353,3.145730126991058
"COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)c1
",2.8469,0.499390088616,2.435729567447384
"CNC(=O)C[NH+]1CCC(CN(C)c2cc[nH+]c3cc(F)ccc23)CC1
",0.2701,0.836044178709,4.508652969654431
"CCC[C@H]1C[NH2+]CC[C@@H]1c1ccc(OC)cc1
",2.1622,0.851408236602,3.8827026048589897
"Cc1cc(C)n2c(=O)c3ccccc3nc2c1C#N
",2.33622,0.575114860804,2.2948085951936044
"CCc1nn(C)cc1NC(=O)C(=O)N[C@@H](C)Cc1ccc(C)cc1C
",2.28524,0.820203888988,2.991638017503241
"CNC(=O)C1CCN(C(=O)Nc2ccc(SC(F)F)cc2)CC1
",2.9912,0.81801657006,2.1762546768199886
"COc1ccccc1CN1C[C@@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)CCC1=O
",2.877,0.719795113052,2.6783211678303456
"CCC[C@@H](C#N)NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
",2.5579,0.809337398252,2.8009855797568903
"CCn1c([C@H](C)[NH2+]Cc2nc(C)c(C)s2)nc2ccccc21
",2.95414,0.77930546158,3.649912532324477
"Cc1cc(NC(=O)N2CCN(CCS(N)(=O)=O)CC2)ccc1F
",0.57212,0.8506846943199999,2.1649199927540543
"CCOCCc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)s1
",2.7471,0.711231868028,2.262364275431894
"O=C(Cn1cc(NCc2ccc(-n3ccnc3)cc2)cn1)N1CCOCC1
",1.5397,0.722756452048,2.4235338464534055
"COc1ccccc1CNC(=O)CCN1C(=O)NC2(CCCC2)C1=O
",1.5661,0.773182619119,2.6054294966951344
"C[C@H](NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)[C@H]1COc2ccccc2O1
",4.6597,0.531468536872,2.8299177485988523
"Cc1c(C(=O)Nc2cccc(Cl)c2)cnn1C
",2.63422,0.886535583787,1.8113575802038933
"C/C(=N\NC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2)c1ccncc1
",2.1180000000000003,0.674347722852,2.7389278481535246
"COc1ccc([N+](=O)[O-])cc1OC(=O)C1C[C@H](C)O[C@H](C)C1
",2.7124,0.365891838264,3.276447960563936
"CC(C)(C[NH+]1C[C@H]2CCC[C@@H]2C1)S(C)(=O)=O
",0.1244,0.788589823502,4.968961089217776
"Cc1ccsc1CNC(=O)c1sccc1C#CCCO
",2.78192,0.84837854234,2.660998386484554
"CCC[NH2+][C@H]1CCC[C@H](N(C)[C@@H]2CCCN(C)C2)C1
",1.297,0.8213543730189999,4.5986499571581065
"CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)NCc2ccc(-n3cccn3)cc2)O1
",1.3073,0.8103488594730001,3.2372888579833283
"COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(F)cc5)CC4)nc3s2)c1
",3.3154,0.449652940825,2.4260043902836146
"CC1=CC(N)=[NH+]CN1C(C)C
",-0.9905,0.534703037637,4.521989195713676
"O=C(C1CCCC1)N1CCC(c2nnc(C3CC3)o2)CC1
",2.8432,0.852085368043,2.3568004930677318
"COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1S(C)(=O)=O
",2.3094,0.85109153392,1.8608157158146508
"Cc1cnn(-c2ccccc2)c1NC(=O)CCNC(=O)OC(C)(C)C
",3.03402,0.863203256082,2.2123662863438667
"CCn1c2cc(=O)ccc-2nc2ccccc21
",2.5212,0.594315646155,2.145181495498328
"C[C@@H](NC(=O)CCS(=O)(=O)[C@H](C)c1ccc(Cl)cc1)c1ccccc1
",4.0833,0.7584775728650001,2.82221645174166
"CC(=O)NCCc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1
",4.19682,0.474984736154,2.0924144733265333
"CC/[NH+]=C(/NCc1cnn(C)c1)N1CCC[C@H](C)C1
",-0.3019,0.602305153172,3.785367399059261
"Nc1nc(Cl)nc(C(F)(F)F)n1
",1.126,0.687438769313,2.6807509906882347
"O=C([O-])CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]
",2.2,0.227780036915,3.0435238785941543
"C[C@@H]([NH2+]C[C@@H]1CCC[C@@H]1NS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
",0.9371,0.576257412799,4.124627233493869
"Cc1nc(C(C)C)sc1C(=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1
",4.55502,0.674632699948,3.0210620822125414
"Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(c2nnc3ccccn23)CC1
",3.88084,0.399174995124,2.6859433301852547
"COc1ccc(CCC2CCN(C(=O)c3cc(C(C)C)c4nncn4n3)CC2)cc1
",3.7413,0.604408390808,2.550678326119229
"Cc1cc(SCC(=O)Nc2ccnn2C2CCCC2)nc2c(C)cccc12
",4.89404,0.6124637716929999,2.4718342458616918
"Cc1ncccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
",0.97262,0.893439140362,2.97773447623082
"CN(Cc1ccccc1)[C@@H](C(=O)NC1CC1)c1ccc(F)cc1
",3.2774,0.8727059388680001,2.2821921930056166
"O=C(NCC1(c2ccncc2)CC1)[C@H](O)c1ccccc1
",1.963,0.885821819967,2.7259336144284507
"O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc2c(c1)OCCO2
",4.0942,0.800483529946,2.1854575531538973
"O=C(CCl)N(Cc1ccco1)C1=CCCCC1
",3.3049,0.758220754593,2.6555422490305105
"C[C@@H]1[NH+]=c2ccccc2=C1SCCNC(=O)c1ccc(N2C(=O)CCC2=O)cc1
",-0.2863,0.526438767928,3.5935133121810843
"CC(=O)c1cccc(NC(=O)CCCOc2cc(C)ccc2C)c1
",4.30374,0.584465988431,1.7905829762058616
"Cc1c2c(cc3c1O/C(=C\c1c(F)cccc1Cl)C3=O)CN(C1CC1)CO2
",4.71802,0.670127509366,2.9533796055627186
"CN(C)C(=S)NS(=O)(=O)c1ccccc1
",0.8114,0.794902261076,2.1585004264962238
"Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc12
",3.20922,0.459500437679,3.4070155157804987
"Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccccc1Cl
",4.5792199999999985,0.404021249871,2.4452012528854468
"Cc1cccc(C)c1NC(=O)C(=O)NCC[C@@H](O)c1cccc2ccccc12
",3.63504,0.5796015871329999,2.5545012679676127
"COc1ccc(C(C)(C)CC[NH2+]C(C)C)cc1Cl
",2.9881,0.836433273749,3.1452086952226836
"COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC
",3.6163,0.567608575831,3.1469007724715325
"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
",4.9853,0.379048867138,2.3713383189870125
"C[C@H](NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1nncn1C
",3.3454,0.8356145425239999,3.2551796124666166
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(F)cc2F)cc1
",2.18122,0.70346793368,2.658179513296105
"CCOC(=O)C1CCN(C(=O)c2ccc(-n3nc(C(F)(F)F)c4c3-c3ccoc3CC4)cc2)CC1
",4.665,0.478187676167,2.7821476292228944
"CC[NH2+][C@H](c1ccc(C)cc1C)[C@@H]1CSCCS1
",2.77644,0.908846867453,4.448779697232713
"CC(=O)Nc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1
",1.8797,0.8380602880269999,1.7507718955173015
"Cc1ncsc1CCC1(c2ccccc2F)C[NH2+]C1
",2.03822,0.914597018987,3.3965643281399025
"CC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1
",1.7548,0.6409957122309999,2.2318481820344367
"CCn1c(C)nc2cc(C(=O)NNC(=O)CCOc3cc(C)ccc3C)ccc21
",3.21156,0.619333332264,2.244432442888748
"COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2)s1
",3.8577,0.738852446794,1.8352566501265315
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
",3.1457,0.8300448653010001,2.765969775851289
"C[C@H](NC(=O)c1cccnc1OCC(F)F)[C@H]1COc2ccccc21
",3.02,0.862334084629,3.351672431768981
"COC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-]
",2.001,0.863099571532,2.41166104949445
"O=C(COc1ccccc1)NCCN1CCO[C@@H](c2ccccc2)C1
",2.2551,0.841809140519,2.3672320617737554
"CCC[C@@H](C)N1CC2(CCN(C(=O)Cn3nc(C)cc3C)CC2)OC1=O
",2.5019400000000003,0.8061015861380001,3.654226015917762
"Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2F)n1
",1.28194,0.7409725471999999,2.9333852532285767
"CCN(C)C(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
",3.51502,0.546868121602,2.4998566028743507
"O=C1[C@@H]([NH2+]C[C@@H]2CC=CCC2)CCCN1Cc1ccccc1
",2.0973,0.834067415884,3.885582135911024
"C[NH+]1[C@H]2CC[C@@H]1CN(S(=O)(=O)c1cnccc1NN)CC2
",-1.1927,0.5080703409489999,5.331337601269949
"CNS(=O)(=O)CC(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",0.9745,0.840476482066,3.4788412483370585
"Cc1nc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cs1
",4.053719999999998,0.759155775582,2.6782094523377995
"Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(-c2nc(-c3ccco3)cs2)n1
",5.06792,0.39030172309,2.4117405590546355
"Cc1nn(-c2ccccc2)c2c1[C@H](c1cnn(C)c1)SCC(O)=N2
",3.33842,0.763134178302,3.474042229424428
"CCN1C(=O)c2ccc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)cc2C1=O
",4.3307,0.315704165062,2.6837006065930566
"CCc1ccccc1NC(=O)c1cc(-c2ccccc2O)on1
",3.8619,0.742570488126,2.0464439687780285
"CN(CC[C@H](N)c1cccc(Br)c1)C[C@@H]1CCC[NH+]1C
",1.4479,0.829545570308,4.5192837504169665
"COc1ccc(CNC(=O)Cn2nc3ccc(-c4ccccc4)nn3c2=O)cc1
",1.883,0.5472251867710001,2.160878657784961
"Cc1cnc(C(C)(C)NC(=O)c2ccc3ccccc3n2)s1
",3.66482,0.781232631742,2.5182203795192635
"O=C(Nc1nc(-c2ccccc2)cs1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",4.9544,0.615272939376,1.9283720643783688
"CC[C@@H]1CC[C@@H]([C@H](O)c2ccc(Cl)s2)C1
",4.2612,0.8082485775239999,3.416006293609668
"CSC1(CNC(=O)N[C@@H](Cc2ccc(F)cc2)C(C)C)CCOCC1
",3.6042,0.753530694455,3.3023204609421555
"CCCCc1nnc(NC(=O)N[C@H](C)c2cccc(N3CCCC3=O)c2)s1
",3.8902,0.729789017027,2.8009457160740627
"CC[NH+](CC(=O)NC(C)C)Cc1ccc(Br)cc1F
",1.5176,0.8214497905670001,3.8653067655750966
"CCc1nc(=O)n([C@H]2CCCOC2)c(CC)c1CC(=O)[O-]
",0.012,0.785181247447,3.809547221855506
"Cc1cccc(N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2=O)c1
",3.35586,0.8680286182279999,2.468765920816269
"CC(=O)Nc1ccc(N2C[C@H](C(=O)Nc3cccc(Br)c3)CC2=O)cc1
",3.3991,0.786309277094,2.381139936568477
"CSc1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cn1
",1.9689,0.583571548382,2.5183894217650646
"Cc1nnc(N(CCC(C)C)C(=O)[C@H](C)C2CC2)c2ccccc12
",4.36342,0.75893004778,3.145884825958329
"CC[C@@H]1C(=O)NC(=O)C[C@@H]1c1ccc(F)cc1
",1.982,0.800835888251,3.00968913747531
"CC(C)c1nc(C[NH2+][C@@H](C)c2ccc(NC(=O)NC3CC3)cc2)cs1
",3.375,0.6955037340000001,3.5026288125905065
"C[C@@H]1CCCCN1C(=O)Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O
",3.1059,0.681636983712,2.8679844773128256
"Cc1nn(C)c(NS(=O)(=O)c2c[nH]cn2)c1N
",-0.16538,0.726988366521,3.2514455116064416
"Cc1c(Cl)cccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
",3.96942,0.800180868188,2.418319494295842
"CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
",3.0005,0.561086584356,2.653502878911226
"C[C@H]1CC(C(=O)Oc2ccc(-c3noc([C@@H]4CCCO4)n3)cc2)C[C@@H](C)O1
",3.6971,0.5809975104249999,3.6786838376642255
"COc1cccc(CC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)c1
",0.4248,0.873385301213,3.1470423556871925
"C[S@@](=O)c1ccc(NC(=O)Cc2csc(-c3cnccn3)n2)cc1
",2.5187,0.75633639963,2.9169793531702464
"COC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",3.4536,0.709466014877,3.000173581902297
"Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc([N+](=O)[O-])o1
",3.40352,0.571622629455,2.41754261321052
"COc1cccc2c1OC[C@@H](CNC(=O)Cc1csc(C(C)=O)c1)C2
",2.8693,0.799588842186,2.9977241879194025
"CCNC(=O)N1CCN([C@H](C)C(=O)Nc2ccc(CC)cc2)CC1
",1.9231,0.8708718603710001,2.3232674478140862
"CCS[C@@H]1CCC[C@@H]1NC(=O)c1cnc(C)cn1
",2.18902,0.909142332671,3.3735498329793216
"CCC[C@@H](C#N)[C@@H](O)c1cc2c(cc1OCC)C[C@H](C)O2
",3.3819800000000004,0.854737405554,3.7762099744724775
"CCC[C@H](C[NH3+])[C@@](C)(O)C=O
",-0.4055,0.557189607526,4.841091304370608
"CCSC[C@@H](C)N(C)C(=O)NCc1sc(C)nc1C
",3.04294,0.868233484201,3.3667311999642378
"CC[NH+](CC)CCC(=O)C1CCOCC1
",0.2969,0.705168456374,3.859151800122597
"COc1cc(OC)c(OC)cc1C[NH+]1CC[C@@H]2[C@H](CCCN2C2CC2)C1
",1.744,0.843627227055,4.299223365190112
"Cc1nc(C)n([C@@H](C)CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)n1
",2.9920400000000003,0.922670524561,3.1051435672170697
"CC1(C)[C@@H](NC(=O)c2occc2Br)[C@H]2CCO[C@@H]21
",2.5854,0.910421532035,4.003173260138324
"N#CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
",3.4197800000000003,0.337115514306,2.808071727137577
"C[C@H]1CN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)C[C@H](C)O1
",1.541,0.8657005448649999,2.8484230933303643
"C[C@@H](c1ccc(Br)s1)N1CC[C@H]([NH3+])[C@H](C)C1
",2.5239,0.892745352625,4.326733288515721
"CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)Nc2ccc(C)cc2)CC1
",3.57172,0.598393366452,2.562026272779331
"CC(C)n1ccc(CCNC(=O)N[C@@H]2CCC[C@]2(C)CO)n1
",1.8568,0.7551488839849999,3.6315694324480297
"CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)N1CCOCC1
",2.04694,0.6970195199879999,2.297710700132857
"Cc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1
",5.064019999999998,0.585950101908,2.498509199148266
"COc1cc(C(=O)N[C@@H]2C[C@@H](C)CC[C@H]2C)cc(OC)c1OC
",3.2669,0.8891701753869999,2.973778881845518
"C[C@H]1CC(C(=O)OC2CCC2)C[C@H](C)O1
",2.2857,0.659915617258,3.2532950062018733
"CCOc1cc(C(=O)NCc2c(CC)nn(C)c2OC)ccn1
",1.7148,0.847279861259,2.542316696050756
"C[C@H](NC(=O)COc1ccc(C#N)c(F)c1)c1ccc(F)cc1
",3.09268,0.910336936405,2.405951978508577
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)c1cccc(F)c1
",2.7772,0.8652016039920001,3.0864250854063062
"CCOC(OCC)[C@@H](O)Cc1ccccn1
",1.3841,0.7198709193189999,2.985965392421537
"Cc1cccc(C(=O)N(C)Cc2nccn2CC(F)(F)F)c1C
",3.3344400000000003,0.84886704288,2.4088196737182517
"CCO[C@@H]1C[C@H](N(C)C(=O)[C@@H](C)c2c(C)noc2C)C1(CC)CC
",3.83714,0.7352346199750001,4.22018197467489
"COc1ccc(NC(=O)CS[C@H]2N=C3N=NC(C)=C3C(=N)N2c2cc(Cl)ccc2C)c(OC)c1
",5.25669,0.521111722117,3.64305031718853
"[NH3+][C@H]1C=C[C@@H](c2nnc3ccccn23)C1
",0.3833,0.693035252402,4.286166044919254
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)CSc1nnc([S-])s1
",3.2571,0.597753633133,3.8618208988054175
"COc1ccc([C@H](NC(=O)N[C@@H](CO)c2ccco2)C2CCOCC2)cc1
",2.7887,0.688760690759,3.2183116044676128
"Fc1ccc([C@@H](C[NH2+]Cc2ccsc2)N2CCOCC2)cc1
",2.0241,0.8862025700570001,3.5299078482244592
"CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1C(=O)N1CCCCC1
",3.7938,0.637197497392,2.169250406364565
"CCOc1ccc(CN(C)C(=O)/C=C/c2cccs2)cc1
",3.8186,0.7357466610340001,2.082126697355246
"CC1(C)CN(C(=O)c2cc(-c3ccc(Cl)s3)on2)CC[S@]1=O
",3.0396,0.818008573231,3.6673046122170856
"CC(C)[NH2+]C[C@H](Cc1cscn1)c1cccc(Cl)c1
",3.0946,0.860894913572,3.779085347777208
"N#C/C(=C/c1ccccn1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N
",3.99386,0.495821423315,2.777416925525703
"CCc1ccc(OCC(=O)Nc2cc(Cl)c(N)cc2Cl)cc1
",4.1555,0.7732522582770001,1.8750078464679658
"O=C(CSc1nnnn1-c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1
",2.9547,0.386724876354,2.0745872857214565
"COC(=O)/C=C/c1ccc(S(=O)(=O)N(C2CCCC2)C2CC2)cc1
",2.9685,0.579325184346,2.3355613918200984
"Cc1ncc(N)cc1C(=O)N[C@H](CO)C(C)C
",0.71892,0.7320040298010001,2.8013727296829916
"Cc1cc(C[NH+](C)[C@@H](C)C2CC2)no1
",0.7962199999999999,0.7824725918019999,4.597706776437581
"CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H]2CSc3ncc(C)c(=O)n32)C1
",1.39032,0.59868316669,3.416113852601669
"CC(C)n1cc(C#N)c(NC(=O)C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)n1
",2.02788,0.6123330875990001,3.3022376481419964
"CC(C)c1nnc(SCC(=O)Nc2nncs2)o1
",1.7753,0.8426249769499999,2.617612711059788
"C[C@@H](c1ccccc1)[NH+](C)CC(=O)NC(C)(C)C
",1.177,0.835455014485,3.8297313940652935
"CCC(C)(C)[NH+](C)C[C@H]1C=C[C@@H]([NH3+])C1
",-0.1237,0.608779579206,6.103909180753308
"O=C(CSc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccco2)c1
",4.9161,0.5645912864779999,1.905574720232892
"COC(=O)c1cc(C(=O)N[C@@H](C)CCc2cccn2C)ccn1
",1.9578,0.83167752609,2.805536834277808
"CC(=O)c1ccccc1C(=O)N1CCC(CO)(CCOc2ccccc2)CC1
",3.573,0.7265905940620001,2.255572736970356
"Cc1ccccc1[C@@H](O)CNC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",3.22812,0.677924502302,2.73718454211289
"CC1(C)C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12
",3.8426,0.627344291866,4.060449724267435
"Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3oc2=O)cc1C
",3.90084,0.719804595162,2.383122097641868
"Cc1noc(C)c1C[S@](=O)Cc1csc(-c2ccccc2F)n1
",4.00294,0.67305022309,3.1117301811712985
"Cc1ncnc(N2CCC[C@]3(CCC(=O)N(Cc4ccccn4)C3)C2)c1C
",2.89764,0.8300108947149999,3.6075397959844313
"CCc1ccc(CNC(=O)NCc2ccncc2)s1
",2.7049,0.8772148442550001,2.117566426042
"O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1
",3.17,0.215423506508,4.1130071063238525
"C/C(=N/O)c1cc(F)ccc1OCc1cc(F)ccc1F
",3.8811,0.5110078093429999,2.1649430899281903
"COc1ccc(NC(C)=O)cc1NC(=O)c1cc2ccccc2cc1OC
",4.0677,0.689160034282,1.8423314274250655
"CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(F)cc3)CC2)cc1
",2.0568,0.620069010119,2.770165520999754
"COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1
",4.4042,0.68359514269,2.115484914539316
"Cc1c(N)cccc1SCC(=O)NC(N)=O
",0.8642200000000001,0.546339229742,2.2413713733805327
"CCn1cc(S(=O)(=O)Oc2c(C)cccc2C=O)cn1
",1.79162,0.624726181797,2.5716886625243043
"CC[C@H](C(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1)c1ccccc1
",3.4818,0.682807887761,2.578289084994159
"C[C@H]1C[C@H]([NH3+])CN(CC(=O)NC[C@@H](C)c2ccccc2)C1
",0.8586,0.85794042712,3.5876268157259057
"O=[N+]([O-])c1cccc(CNS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
",2.9719,0.611301069246,2.13340168866533
"Cc1cc(Nc2ccc(N3CCO[C@@H](C)C3)cc2)nc(-c2ccccn2)n1
",3.81572,0.738774509064,2.7771073190280724
"CC(C)(C)OC(=O)NCC[C@H]1S[C@H]2C=C[C@@H]1C2
",2.9613,0.7804396945409999,4.819122775222374
"C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccc(F)cc2)cc1
",3.924,0.775439605693,2.712010298600232
"CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OC
",0.8931,0.624081626634,1.989575066158359
"CCn1nc(C(=O)OCc2cncc(Br)c2)ccc1=O
",1.7777,0.800496628212,2.3725721140727565
"CCCCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
",-0.2535,0.846454061171,2.9121158126097875
"C[C@@H]1Cc2ccccc2N1CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1
",3.6236,0.665129781735,2.8081295186843835
"Cc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2
",5.0064199999999985,0.379513914701,2.4695802809576257
"Cc1c(N2C(=O)[C@@H]3[C@H]4CCC[NH+]4[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cccc1[N+](=O)[O-]
",1.57072,0.398715109868,5.265156884407206
"Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",4.2804400000000005,0.849012830213,2.16483424629771
"CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)C1
",3.4858,0.834253883406,2.570833040127676
"Cc1nc(C)c([C@H](C)NC(=O)COCC[NH3+])s1
",0.19564,0.7331658910430001,3.6165198199839943
"Cc1nc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1C#N
",4.1862,0.856898936026,2.231468308953984
"Cc1ccccc1[C@H](NC(=O)NC[C@@](C)(O)CN1CCOCC1)C1CC1
",1.82852,0.697411451707,3.2658989612251315
"C[C@@H]1C[C@H](N(C)Cc2cnc(C3CCCC3)s2)CC[NH+]1C
",2.2981,0.922616005425,4.64970668534781
"Cc1ccc(-n2nc(C)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c2O)cc1
",3.1149400000000003,0.49011999947,2.6852737722079443
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",2.9001,0.7999459528380001,2.6414658535113595
"COc1cccc([C@@H](O)CN2CC[NH+](C)CC2)c1
",-0.4411,0.790682851327,3.770457863427112
"C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1
",2.5519,0.8214788156559999,2.584651843839289
"Cc1ccc2c(c1)CCN2C(=O)[C@H](C)CS(C)(=O)=O
",1.56482,0.8523982544159999,2.7907692090140106
"O=C(CSC1=NC(Cl)=N[C@@H]2N=CN=C12)Nc1cccc(Cl)c1
",2.8276,0.841732436636,3.731281373161062
"[NH3+][C@H](CO)c1cc(F)c(F)c([O-])c1F
",-0.5472,0.664623456808,4.667549041226881
"C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)NC(=O)NC1CC1
",2.4128,0.696956793705,2.8678137029636748
"Cc1ccc([C@@H]2CN(C(=O)c3ncoc3C)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",1.57674,0.900810581501,5.333806599375757
"O=C(NC1CC1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(Cl)c1
",4.2301,0.594003657418,3.1957959994847136
"N#Cc1ccc2nc(NC[C@@]3(CCO)CCOC3)ccc2c1
",2.30748,0.8865299899150001,3.190777630029194
"Cc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]2C)cc1Cl
",2.78612,0.858392045003,2.576874753226855
"Cc1ccc(F)cc1NS(=O)(=O)c1ccc2c(c1)CCCC2
",3.81372,0.906038944314,1.93906032989147
"CC[C@@H](C)n1ncc(C(=O)OCC(N)=O)c1C1CC1
",1.3736,0.7953173976369999,3.0766732814122038
"C[C@H]1CN(C(=O)c2cnn(-c3ccccc3Cl)c2)C[C@@H](C)O1
",2.7751,0.8498849391709999,2.9668093624809804
"Cc1ccc([C@@H]([NH2+][C@@H](C)Cn2cnc(C)c2C)C2CC2)cc1
",2.91156,0.8666113044149999,3.971871576205912
"C[C@@H](C(=O)Nc1c(F)cccc1F)N1CC[NH+](Cc2cccnc2)CC1
",1.0875,0.84939771638,3.6706618743123336
"CCOC(=O)C1(C(=O)OCc2nc(C)cs2)CC1
",1.83802,0.6065304065820001,2.5797353631975657
"Cc1c(N[C@@H]2CC[C@@H](C)C2)cccc1C(=O)N1CCCC1
",3.83152,0.887000191042,2.7038992038901632
"C/C(=C/C(=O)Nc1sccc1C(=O)NC1CC1)c1ccccc1
",3.6823,0.801035257664,2.223479181257858
"C[C@@H](NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2
",3.6477,0.868878333539,4.183895717029778
"CC[C@H]([NH3+])Cc1cc(F)c(OCC(N)=O)c(F)c1
",0.3919,0.7916280805410001,3.514224266142042
"N#Cc1cccc(NC(=O)NNC(=O)Cc2ccc3ccccc3c2)c1
",3.10688,0.6291824778499999,2.0329390279252006
"BrC/C=C/c1c[nH]c2ncccc12
",2.971,0.791116946742,2.729310600211255
"O=C(CCn1cnc2ccccc2c1=O)OCc1ccc(-c2ccccc2)cc1
",4.197,0.449202341206,1.9259208491230364
"N#Cc1nncn1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
",2.91308,0.649916966623,2.9208965652249135
"C[C@H]([NH3+])c1cc(F)ccc1OCC#N
",1.03098,0.7934052662980001,3.4164415513483384
"CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cccc(C)c2)c1=O
",0.78592,0.752300363153,2.3856632121195176
"COC(=O)c1ccc([C@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1
",4.6651,0.586007967436,2.5340391171790984
"Cc1nc(N(C)CC(N)=O)c2c(-c3cccs3)csc2n1
",2.64972,0.799609051191,2.6943635682809313
"COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2
",0.1204,0.560568576596,5.13675554457149
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",3.93874,0.166187582004,2.477192846074866
"CNS(=O)(=O)[C@H]1CCN(Cc2cc[nH]n2)C1
",-0.4668,0.7796519652249999,3.77956231549846
"O=C(N[C@@H]1CCc2cc(F)ccc21)c1cnc([C@@H]2CCCO2)s1
",3.551,0.912723972483,3.3298481922527237
"NC(=O)c1cccc(-c2ccc([C@@H]3CCCN3C(=O)CCN3CCOCC3)nc2)c1
",2.2333,0.7938413607639999,2.83076437156206
"C[C@@H](C1CC1)N(C)C(=O)c1ccc(N2CCC(O)CC2)cc1
",2.5182,0.927893833721,2.6260193663154485
"COc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCCCC1
",4.13854,0.675020409138,2.224709197573356
"COCCCS(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",1.1825,0.526591016372,4.192117170395556
"CC[C@H](C#N)OC(=O)c1ccn(-c2ccccc2Cl)n1
",2.98468,0.803384284129,2.955961998178928
"CN(C(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(-c2ccccc2)nn1
",3.7282,0.683654412371,3.1515590786016427
"O=C(NCc1ccccc1-n1cccn1)N1CCc2ccc(O)cc2C1
",2.8458,0.759081698868,2.3308286797470608
"CC(C)c1cnc(S(=O)(=O)Cc2ccon2)n1C1CC1
",2.3033,0.846797600756,3.0594232079788513
"CN(C1CC1)[C@H](C[NH3+])c1ccc(OC(F)(F)F)cc1
",1.9624,0.8969838192380001,3.306953824398628
"N#Cc1cc(Cl)nc(NNC(=O)CCCNC(=O)c2ccco2)c1
",1.85298,0.401787376134,2.5747020347592477
"O=C(Cn1c(CO)cnc1SCc1cccc2ccccc12)NC1CCCC1
",3.8797,0.576674175846,2.3401469442874294
"Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(F)cc3)n2)cc1
",3.65002,0.6761079722259999,2.068822770545202
"COc1cccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)o2)c1
",3.4846,0.62222136269,1.9677033356175075
"C[C@@H](O)c1cnn([C@@H]2CCOC3(CCCC3)C2)c1
",2.6007,0.8748868878820001,4.174911831848558
"COc1ccccc1N1C[C@@H](C(=O)N2CCCCCC2)CC1=O
",2.4507,0.860118187816,2.3725225641729133
"CCOC(=O)C1(Cc2ccccc2)CCN(CC#Cc2ccccc2)CC1
",3.9261,0.5769755886119999,2.3548474808253634
"O=C(CC1CCCCC1)N1CCC(Cn2cccn2)CC1
",3.0921,0.84341677653,2.268627987677826
"Cc1ccc(C2=C[C@H]([C@H]3NN[C@H](SCC(=O)Nc4ccccc4F)N3N)N=N2)cc1
",2.57452,0.526895418962,4.216192875829144
"N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc(Br)cc2)cs1
",5.25058,0.334993405854,2.5116278034784134
"COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc([S@](C)=O)cc2)c1
",2.9322,0.8647396358670001,2.7826230727626986
"CN(C)C(=O)CNC(=O)N1CC[C@](O)(C(F)(F)F)C1
",-0.2167,0.7603371018999999,3.2326276816338284
"Cc1cc(C(=O)NNC(=O)[C@@H](C)Oc2cccc(C)c2C)c(C)s1
",3.21028,0.822850177203,2.672984158933046
"O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCc1ccccc1Cl
",3.2036,0.7297831831530001,2.069045042757102
"Cc1[nH]c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)cc2c1C
",1.6763400000000002,0.832995754239,4.969590729039775
"N#Cc1ccc(/C(N)=N\OCC(=O)Nc2ccc(F)cc2Cl)nc1
",2.02138,0.490107989526,2.4563101863091923
"Cc1cccc([C@H](C[NH3+])N2CC[NH+]3CCC[C@@H]3C2)c1
",-0.35908,0.7936202478659999,5.208866274174424
"C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccccc1
",2.37418,0.852888974017,2.243621217188002
"Cc1sc2ccccc2c1S(=O)(=O)OCC(F)(F)C(F)F
",3.81542,0.594022592731,2.831882906146456
"COc1ccc(N2CCCN=C2NC(=O)c2ccccc2C)cc1
",2.99972,0.934768539778,2.1691411651940324
"Cc1cc(C)n(-c2ccc(N(C)CCOc3ccccc3F)nn2)n1
",2.93344,0.6837327113799999,2.4019665124496647
"C[C@@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccc(Cl)cc1
",5.0747,0.512117674492,2.5372268349551828
"CC[NH2+][C@@H](Cc1ccc(Br)s1)[C@@H]1CSCCO1
",2.137,0.894093345072,4.741884708469665
"C[C@@H](c1ccncc1)N(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",2.6497,0.839719017531,2.884003959396283
"COc1cccc2ccc(N3CCC[C@@]4(CCC(=O)N(CC5CC5)C4)C3)nc12
",3.8624,0.783322342635,3.4881179600056536
"C/C(=N\NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc(I)cc1
",2.9861,0.384524723502,2.8335529287470496
"O=C([O-])[C@H]1C[NH+](Cc2cccc(Cl)c2)CC12CCCCC2
",1.0551,0.919545191154,4.969501505578752
"CC[C@H]1CN(C(=O)NCCc2cccc(C(=O)OC)c2)C[C@H](C)O1
",2.2246,0.840791245266,2.9740163093768306
"COc1ccc(C)cc1N1C(=O)c2cc3ccsc3n2C[C@@]1(C)C(=O)NC1CCCC1
",4.497719999999998,0.625277262608,3.244647333962317
"C[C@@H](Cc1ccc(Cl)cc1)NC(=O)NC[C@@H]1CC[NH+](CC(F)(F)F)C1
",2.0373,0.699960671453,4.265376441560511
"CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2c(F)cccc2F)nc1[O-]
",2.44564,0.758634038946,2.8773278329398924
"O=C(N/N=C/c1ccc(O)cc1)[C@H]1C=C(c2ccc3c(c2)OCO3)N=N1
",2.4465,0.6522609807299999,3.3963736535004294
"CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1
",4.3148,0.858158641751,3.168057588865405
"C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](NC(=O)C3CC3)[C@@H](C)[C@H]21
",2.9051,0.789649939012,4.238383051665975
"Cc1nc2ccccc2n1CCCOC(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",2.84552,0.624368077694,4.068199913884781
"Cc1cnn(-c2nccc(Cl)n2)c1
",1.62412,0.654005901376,2.6214838248528998
"Cc1cc(C)c(O)c(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1
",3.42294,0.76646263518,2.809778714229173
"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)N(C)CCC#N)o2)cc1C
",3.20612,0.7370877679860001,2.9068792315527343
"COc1ccc(C(=O)NCc2ccc([C@H](O)c3cccs3)s2)c(OC)c1
",3.8385,0.624084577187,2.7586531425036007
"O=C(COc1c(F)c(F)c(F)c(F)c1F)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
",5.0442,0.125745335483,2.841685337901556
"Cc1sc(Br)cc1S(=O)(=O)[N-]c1ccc(F)cc1
",4.35222,0.792291366689,3.5295758655523546
"C[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1
",4.5848,0.702737550694,2.64007161478831
"COc1ccccc1OCCCOc1ccc(F)cc1
",3.6822,0.702212325896,1.5134802516248593
"Cc1nc(C)c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)s1
",2.98794,0.927349703913,2.1242981161691006
"C[C@@H](CNC(=O)NCC[NH+]1CCc2ccccc2C1)Nc1ccccc1
",1.4274,0.614902755815,3.8980113482252983
"CC[NH+]1CCCN(C(=O)Nc2cccc(N3CCOC3=O)c2C)CC1
",1.09402,0.871692559427,3.8671631911696736
"Cc1ccc(C(=O)Nc2nc([C@@H](C)O)cs2)c(F)c1
",2.89622,0.900941739935,2.5874679907752385
"CCCC(=O)N1CCc2nc(C3CCN(C(=O)C4CCC4)CC3)[nH]c(=O)c2C1
",1.9608,0.861759047294,2.679732374263441
"Cc1ccc(Nc2cnn(C)c2)cc1N
",2.05432,0.736044460792,2.189078173748971
"CN(CCCC(=O)N1CCC[C@H]1c1ccc[nH]1)S(=O)(=O)c1ccc(F)cc1
",2.9182,0.7792758689229999,2.9098367250650714
"COc1ccc(CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1OC
",2.61804,0.777931764589,1.9359467971559676
"CCNC(=O)CCn1ncc2c(Cl)cccc21
",2.2159,0.908252007366,2.1032829279944014
"COc1ccc(C(=O)Nc2ccc(C3(C(=O)NC[C@@H]4CCCO4)CC3)cc2)cc1
",3.2743,0.7430401231579999,2.5498286041180642
"O=[N+]([O-])c1ccc(NC[C@@H]2CCCN(c3ncccn3)C2)c2ncccc12
",3.2615,0.538997254482,2.8996247484341087
"Cc1cnc(CN2C[C@@]3(CCCN(C(=O)COC(C)C)C3)CCC2=O)cn1
",1.94122,0.791779532715,3.7389367595471836
"CNC(=O)[C@@H](C)CN(C)C(=O)Nc1ccc(CCN2CCOCC2)cc1
",1.4071,0.777144300386,2.7033570071691098
"C[C@H]1CC(C)(C)C[C@@](CO)([NH2+]CC(=O)Nc2ccccc2Cl)C1
",2.4192,0.770974153789,4.023665905882377
"Cc1nnc(-c2cccc(C(=O)NC[C@H]3C[C@@H]3c3ccccc3)c2)o1
",3.57852,0.7557345222830001,2.8761586426061854
"Cc1ncccc1NC(=O)[C@@H](C(N)=S)c1ccccc1
",2.39842,0.8467332618179999,2.612883976200905
"COc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1OC
",3.9483,0.544890210662,3.575356469848465
"O=C(c1cccs1)N1CCC(C(=O)N2CCC[C@@H]2C2CCCC2)CC1
",3.7815,0.798320869136,2.666319955146582
"Cc1ccc([C@@H]2CCCN2C(=O)Cc2c(C)noc2C)cc1C
",3.81448,0.8388183659559999,2.667159670816268
"O=C1c2ccccc2C(=O)N1CCCCN1CCC[C@H]([NH+]2CCCC2)C1
",1.2059,0.6229999744470001,3.7457121150388897
"COc1ccccc1N(C(C)=O)c1nc(CS[C@H](C)C(C)C)cs1
",5.114,0.657110986699,3.10684286791637
"C/C(=N\NC(=O)OC(C)(C)C)c1ccc(Cl)c([N+](=O)[O-])c1
",3.4969,0.512933187794,2.2568668372153877
"CCN(C(=O)NCc1ncoc1C)[C@H](C)c1cccnc1
",2.67072,0.914210424419,3.259931306736144
"Cc1cc(C)n([C@@H](C)C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1
",3.3866400000000003,0.920913292987,3.2422941900721325
"CCOC(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)o1
",3.5296,0.792647157041,2.844275355773803
"O=C(NCc1ccccc1)C1CCN(c2ncc(Cl)cc2F)CC1
",3.4069,0.903005373664,2.00001541268567
"CC[NH+]1CCC(N(C)[C@@](C)(C[NH3+])C2(C)CC2)CC1
",-0.2139,0.723525564888,5.685413689218964
"C[C@H]1C[C@H]([NH3+])CCN1c1ccn(C)n1
",0.0193,0.705974206568,4.365633092227055
"C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(NC(=O)[C@H]2CCC(=O)N2)n1
",1.8805,0.847330088309,3.221169777064248
"COc1ccccc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[C@@H]2C=CC[C@H]21
",3.4578,0.7238066614409999,3.4142915221913306
"CC[C@H]([NH2+][C@@H](C)[C@@H](C)c1ccccc1)[C@H]1CCCO1
",2.6996,0.834111541521,4.231953564912852
"COc1cc(F)c(NC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1F
",4.5710000000000015,0.8139960055390001,2.704846428106116
"O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccc(-c2nc[nH]n2)c1
",1.8584,0.513330118846,2.642532709632764
"C[C@H](OC(=O)CNC(=O)c1ccccc1Cl)C(=O)NC1CCCCC1
",2.4504,0.756910998648,2.3891903510520454
"Cc1ccc([C@H](CNC(=O)c2ccc(Br)o2)[NH+](C)C)o1
",1.55912,0.875014094732,3.8609027823947137
"COc1ccc(C=O)cc1Oc1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c12
",3.1002400000000003,0.6384541382810001,3.6137506215857407
"COc1cccc(C(=O)N[C@H]2CC3(CCC3)Oc3ccccc32)c1F
",4.0106,0.884874559069,3.2150021234108084
"CCOC(=O)[C@H]1CCCN(C(=O)C[C@H]2CSc3nc(C(C)C)cc(=O)n32)C1
",2.2053,0.565095664507,3.4677258529883237
"C[C@H](CNC(=O)c1ccn2cncc2c1)Nc1ccccc1
",2.5647,0.7584631842630001,2.9134564761830384
"CC(C)c1cccc(N2CCC(=O)[C@@H](C)[C@H]2C)c1
",3.6138,0.772737696595,3.135402469418513
"O=C(CCCc1ccc(Cl)cc1)NCc1ccccc1CO
",3.4714,0.803336502489,1.7701409396043388
"CCC(CC)NC(=O)c1cc(Cl)nc2ccccc12
",3.8066,0.8367416211509999,2.0069313818409182
"CC(=O)c1cc(F)cc(CN2CCc3cc(S(N)(=O)=O)ccc32)c1O
",1.944,0.81234064692,2.4352478425114827
"CN(C(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCCCCCC1
",3.4473,0.8754768598360001,2.838054827589497
"COc1cc(C(=O)N2C[C@H](C)CCC[C@H]2C)cc(NC(C)=O)c1OC
",3.3129,0.8902652132340001,2.940539715562238
"CCC1(CC)[C@@H](NC(=O)NC[C@@H](C)c2c(C)noc2C)[C@H](C)[C@@H]1OC
",3.53384,0.769284076029,4.369727499356022
"CCc1noc(CC)c1CC(=O)N[C@@H]1CCC(=O)N(C)C1
",1.0789,0.89291245139,3.249866585250732
"CC[C@](C)(Nc1cccc(Br)c1)C(=O)[O-]
",1.7796,0.914281975659,3.202181958954045
"C[C@H]1CN(c2ccc(NC(=O)Nc3cnn(CCO)c3)cc2F)C[C@H](C)O1
",2.2721,0.745047393681,3.1487928408425745
"CCC[C@H]1C[C@H]1NC(=O)Nc1cc(F)ccc1OC
",3.1444,0.848101314804,2.8475790988257637
"CSc1ccc([N+](=O)[O-])c(C(=O)Nc2cc(C)c(F)cc2C(N)=O)c1
",3.11542,0.474764251343,2.3143488251548288
"CC1(C)Oc2ccc(NC(=O)N3CCCC[C@@H]3CO)cc2O1
",2.5726,0.878711445629,2.8064562047810555
"CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)NC)cc2)c1C
",3.42022,0.595669074159,2.2933457123577714
"Cc1cc(CNC(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)c(C)o1
",3.35894,0.7377070805,2.53116634722978
"C[C@@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)c1ccc([S@](C)=O)cc1
",1.9896,0.821586841004,4.470666233997818
"O=S(=O)(Nc1cccc(I)c1)c1ccc(Cl)s1
",3.8069,0.773589723856,2.164917645670343
"C[NH+]1CC[C@H](CNC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)C1
",0.2467,0.786398890302,4.0434597287921
"COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1Cl
",4.5638,0.7950575751469999,2.074234895648296
"Cc1ccc(NC(=O)C[NH+](C)C)cc1Cl
",0.73142,0.7980380093089999,3.0331031188039166
"c1ccc(SCc2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1
",4.9459,0.573695202398,3.9159494954673786
"CCN1C(=O)[C@](C)(C(=O)Nc2ccc(F)cc2)Sc2ccccc21
",3.6817,0.840717324311,2.6654141757130514
"CSCC[C@@H](C(=O)N[C@@H]1CCSc2ccc(F)cc21)N1C(=O)c2ccccc2C1=O
",3.8967,0.66244869429,3.309201199906592
"Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=O
",2.59342,0.7890953836560001,2.1550039085594825
"O=C(NCC1(c2ccncc2)CC1)c1ccc(OCc2cscn2)cc1
",3.5787,0.677976167868,2.4225339429049555
"C[NH2+][C@H](C)c1ccc(SC[C@H]2COc3ccccc32)cc1
",3.2091,0.8451279420730001,3.806429166059141
"Cc1ccc([C@@H](CC(=O)N2CCCCCC2)N2Cc3ccccc3C2=O)cc1
",4.48482,0.754733460577,2.6179807010521077
"COc1cc(C[NH+]2CCC2(C)C)ccc1OCC(F)(F)F
",2.2035,0.903689812893,3.8353167318373584
"COc1ccc(CNc2cccc(C[NH+]3CCC(O)CC3)c2)cc1
",1.8469,0.763727673173,3.100234782011995
"COC(=O)c1n[nH]c2ccc(NC(=O)c3cnn(CC(C)C)c3C3CC3)cc12
",3.3317,0.626223029498,2.5874957103431355
"Cn1cccc1CN(Cc1ccccc1)C[C@H](O)c1ccco1
",3.3539,0.71378557638,2.7753590321825157
"Cc1ccc2nc(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc(=O)n2c1
",2.99852,0.505447067957,2.5217097357069744
"CC(C)[C@H](C)N(C(=O)c1ccc2c(c1)NC(=O)CCS2)C1CC1
",3.77,0.885881764895,3.0970384482887967
"O=C(C[C@H]1COC(=O)C1)NN1Cc2ccccc2C1
",0.9866,0.8350044136120001,3.157564881576743
"COc1ccc(SCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1
",4.0205,0.707489992165,1.8033833240887311
"N=Cc1ccc(Sc2ccc(Cl)cc2)cc1
",4.48887,0.7596688971719999,2.212513692739636
"O=C(Nc1ccc(N2CCCCCC2)cc1)C1CCN(C(=O)C2CC2)CC1
",3.6541,0.857860986197,1.9352602813646484
"Cc1ccc([C@@H](C)[NH2+][C@@H]2CC(C)(C)OC2(C)C)s1
",3.0270200000000003,0.885866112252,4.610544855603756
"CC[n+]1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)csc1Nc1ccc(C)cc1
",4.94912,0.526414731758,2.5177695604662773
"CCCn1nc(C(=O)NNC(=O)Cc2ccccc2F)c2ccccc2c1=O
",1.9493,0.663596436816,2.1614550617025863
"Cc1nn(C)cc1[C@H](C)NC(=O)NCc1ccc2c(c1)OCCO2
",2.06012,0.90348423093,2.754560309298516
"COc1nn(C)cc1C(=O)NCc1cc(-c2ccc(F)cc2)on1
",2.1528,0.777676595015,2.3462751116823264
"COc1ccccc1C[NH+]1C[C@H](C)[C@@H](C)C1
",1.3659,0.8207232934600001,4.239664058806326
"NNc1cc(C(F)(F)F)c(Br)cc1Br
",3.516,0.595373109815,2.633438277999831
"CCC(=O)N[C@@H](CCSC)C(=O)N1CC[C@@H](C)[C@H](O)C1
",0.8636,0.775380825351,3.3787142449224628
"CCCn1cc(Br)cc1C(=O)NC[C@H]1CC[C@@H](C(=O)[O-])O1
",0.6879,0.825415600522,3.7278189386381744
"O=C(Nc1ccccc1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1
",4.3322,0.660771212006,1.8892182695303283
"O=C([O-])[C@@H]1C[NH+](CCOc2ccc(F)cc2)C[C@H]1C1CC1
",-0.5047,0.7993315418379999,4.599003869180925
"COC(=O)[C@H]1C[C@@](C#N)(c2ccccc2)CCC1=O
",1.99018,0.6030595476,3.2416510872147324
"Cc1[nH+]c(C2CC[NH+](CC3=Cc4ccccc4OC3)CC2)nc(N2CCOCC2)c1C
",1.58744,0.82041061246,4.282025766155229
"CC(C)c1c(NC(=O)CO[C@H]2CCCC[C@H]2C)c(=O)n(-c2ccccc2)n1C
",3.8332,0.796089765352,3.2354843115526086
"CCOC(=O)c1cccc(NC(=O)[C@@H]2CC[NH2+][C@H]2C)c1
",0.7736,0.811905587985,3.6004141810472325
"O=C1C[NH+](CC[C@H]2CCOC2)CCN1c1ccccc1-c1ccccc1
",2.0117,0.898643225548,3.920193184809767
"C[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCOCC1CCOCC1
",0.0371,0.666380192113,4.316566277634856
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NC[C@@H](c1ccccc1)C(C)C
",2.1882200000000003,0.809462995936,2.9025204260384907
"CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C)CC(=O)N1
",2.59472,0.860239934302,3.0911746770407724
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",2.2812,0.61897625275,2.6909437682309587
"COCCC(=O)N1CCC([NH2+]Cc2cn(C)nc2-c2ccccc2)CC1
",1.178,0.819321796113,3.135905181771353
"O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",2.7273,0.304456251786,2.2670480627893266
"CCCc1cc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n(C)n1
",1.9958,0.848197277876,2.7577456114438266
"C[NH+](C)[C@@H](C#N)c1cccc(Br)c1
",1.15828,0.835379962446,4.109559963785326
"CSc1nnc2c(n1)O[C@@H](c1ccccc1OC(F)F)Nc1ccccc1-2
",4.365,0.6378369550330001,3.132189979502943
"C[C@H]1C[C@H](C)CN(S(=O)(=O)N(C)CC(C)(C)O)C1
",0.9118,0.843846551895,3.4739652569415487
"COc1ccccc1NC(=O)CCS[C@@H]1CCc2ccccc2N=C1O
",4.36,0.759120217788,2.9711276373060964
"CCOC(=O)C1CCC([NH+](C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)CC1
",0.9788,0.764675150118,4.450666793933428
"COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCCCCC2)OCCO4)cc1
",4.2278,0.560439578107,2.455351816837624
"CCS[C@@H]1CC[C@H]([NH+](C)CC(=O)NC)C1
",-0.0787,0.714950734439,5.185977909798356
"O=C1CCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O
",-0.0945,0.577949983913,2.3746989435245176
"Cc1cscc1C(=O)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",3.76382,0.816143479218,3.1155009724983564
"C/C=C/c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(OC)c1
",5.0526,0.7463560503409999,1.9640008866536218
"C[C@@]1(C2CC2)CN(CC2CC2)c2ccccc2C[NH2+]1
",2.1487,0.882388324542,3.842221245213107
"CCC1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCCC1
",3.2093,0.494572391627,2.3555627883984314
"CC(C)NC(=O)CCNC(=O)C(=O)Nc1ccc(C(C)C)cc1
",1.7794,0.703559318388,1.9082432469192447
"Cc1ccoc1C[NH+](C)CC1CC[NH+](C)CC1
",-0.47258,0.755398540002,5.654323498913762
"Cc1ccc(OC2(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)CC[NH2+]CC2)cc1
",1.24432,0.770254025482,4.034451841154004
"Cc1cc(C)cc([C@H]2OCC[C@H]2C[NH2+]C(C)C)c1
",2.35284,0.870235068674,4.129825778680678
"Cc1cc(N(C)[C@H](C)c2ccccc2F)[nH+]cc1N
",2.72782,0.917207003605,3.827068878349201
"O=C(CC(F)(F)F)N1CCN(C(=O)N[C@@H]2CCC[C@@H](C3CC3)C2)CC1
",2.7614,0.835740707355,3.1486284918754386
"COc1cc2[nH]c(=S)n(CCCO)c(=O)c2cc1OC
",1.45869,0.825096727556,2.235828802384445
"O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(-n2cnnn2)c1
",2.4082,0.604234518742,2.216443703602396
"O=C(Nc1ccc(Cl)c(Br)c1)N1CCOCC1
",2.9666,0.856103629376,1.997858889532864
"C=CCn1ccc(=O)nc1SCc1ccccc1
",2.7216,0.467421077004,2.3023349526191343
"COc1ccc(C(=O)N2CCO[C@@H](CN(C[C@H]3CCCO3)C(=O)c3cccc(F)c3)C2)cc1
",2.9967,0.6343085955300001,3.042145616710366
"CSc1ccc(NC(=O)N[C@@H](C)c2cnn(-c3ccccc3C)c2C)cc1
",5.09374,0.5817314819789999,2.628936522635924
"Cc1csc2nc(C[NH+](CC(C)C)C3CCCCC3)cc(=O)n12
",2.43802,0.911821110484,4.191534204839939
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)[O-]
",0.7837,0.8567033176790001,3.185136011452397
"Cc1[nH]c2ccccc2c1/N=N\c1ccccc1C(=O)[O-]
",3.25522,0.7338331568299999,2.8874420819706312
"CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)nn1
",3.1765,0.838100851854,2.517451958825461
"O=C(NCc1ccccc1CO)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
",1.9575,0.788487307552,2.6419038701543283
"CCn1ccnc(N(C)CC(=O)NC2CC2)c1=O
",-0.022,0.8203936325769999,2.456363306682652
"COc1cc(C(=O)NCc2ccc(Cl)s2)ccc1OC1CC[NH+](C)CC1
",2.396,0.789539534605,3.168730944765116
"COc1ccc(C[NH+]2CCC[C@@H](C(=O)N(C)C)C2)s1
",0.6398,0.8958145640240001,4.721146587940421
"NC1=[NH+]CC2(CCCCCC2)N1c1ccccc1Cl
",1.6483,0.8272392255230001,3.700404601856464
"Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1
",0.88602,0.602833489722,3.4222417362712316
"CC[C@](C)([C@H](Cc1cc(C)cc(C)c1)NC)[NH+](C)C
",1.74714,0.805235393919,4.110713450059435
"CCc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc1
",3.4003,0.817648030843,3.1696917546508727
"C[C@@H](CC(=O)N(C)c1ccccn1)Cc1ccc(Cl)cc1
",3.9667,0.8082547066,2.604653862146833
"O=C(CN1NCc2ccccc2C1=O)NN1CN=[NH+]C1=S
",-1.731,0.612803183453,3.925675158893708
"Cc1ccc([C@@H](O)C2([NH+](C)C)CCCCC2)cc1
",1.87582,0.843858765716,3.7606052661420426
"CC(C)NS(=O)(=O)c1cccc(C(=O)N[C@H]2[C@@H]3CCO[C@@H]3C2(C)C)c1
",1.9166,0.8387055494840001,3.4813609979248623
"CCOC(=O)/C=C/c1ccc([O-])c([N+](=O)[O-])c1
",1.2447,0.34317504749300004,2.7927314647836994
"N#Cc1cccnc1N1CCN(C(=O)c2cccs2)CC1
",1.97718,0.8548742324070001,2.1630837213148943
"C[C@@H](C#N)CN(C)C(=O)N1CCC(CC(=O)[O-])CC1
",0.04988,0.738953174746,3.4945936434031517
"O=C(NCc1ccc(F)cc1)C1CN(C(=O)c2cccs2)C1
",2.2756,0.941894484026,1.949293084233904
"CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1
",3.6993,0.75241963318,2.9082422395136462
"CC[C@@H](C)C[NH+](CC)CC(=O)Nc1cc(N)ccc1Cl
",1.8116,0.6771865878200001,4.059342660900715
"CC[C@@H]1CCC[NH+]([C@@H]2CCC(C)(C)[C@@H]2N)CC1
",1.5973,0.7598395135860001,5.351085278515307
"CCn1cc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)c(=O)c2ccc(C)nc21
",2.95636,0.496726195315,2.704684074955184
"Cc1ccc(C)c(C(=O)[C@@H](C)N(C)C[C@@H]2CCC[NH+]2C)c1
",1.48354,0.8388455887440001,4.423115349315419
"Cc1ccc(C(=O)NCC(=O)N[C@@H]2CCCc3ccccc32)cc1[N+](=O)[O-]
",2.82682,0.6223113466929999,2.5291458343768127
"O=S(=O)(NCCC[NH+]1CCC(O)CC1)c1cccc2ccccc12
",0.5478,0.680156905485,3.3070261150268068
"C[C@H]1CCC[C@@H]([NH+](C)C[C@H](O)COCc2ccc3c(c2)OCO3)C1
",1.3862,0.798387971735,4.373216689592399
"C[C@H]1CN(C(=O)Cc2cn3ccsc3n2)c2ccccc2S1
",3.4657,0.7067889767319999,3.169642774259961
"Cc1cc(=O)[nH]c(N/N=C/c2c[nH]c3ccccc23)n1
",2.00562,0.503428562937,2.7008643365054965
"COc1cccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)c1
",2.6602200000000003,0.793818751416,1.7947804904586953
"COc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)c(OC)c1OC
",3.4292,0.506030473357,2.316817668773973
"COc1cc(C/N=C(\C)C2C(=O)NC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc(OC)c1OC
",3.8793,0.4477841985710001,3.173247193240556
"C[C@@H](OC(=O)c1ccccc1F)C(=O)NC(C)(C)C
",2.2857,0.856354048149,2.2922021682900287
"CC(C)N(CC[NH+](C)C)C(=O)c1ncccc1C(F)(F)F
",1.0955,0.8959708157330001,3.459183760292309
"COc1ccc(N2C(=O)/C(=C/c3ccccc3OC)N=C2c2cccc(OC)c2)cc1
",4.5469,0.531166969666,2.2310841703266853
"CCc1ccc(C(=O)N2C[C@@H](CC)[NH2+]C[C@H]2CC)o1
",1.4184,0.90407139894,4.320122785327939
"O=C(Cn1cnc2cc(F)ccc2c1=O)NC1CCCCCCC1
",2.7647,0.935165531573,2.0660113993077442
"CC(C)(C)OC(=O)CSc1nc([O-])cc(=O)n1-c1ccc(Cl)cc1
",2.3933,0.4685840326899999,2.7334055850551082
"CC(=O)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1
",3.9377,0.777392910538,3.723204897905825
"COc1cc(CNC(=O)NC(C)(C)c2nc(C)cs2)c2ccccc2n1
",3.74282,0.6965017086290001,2.6211508804014905
"C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1F
",4.3094199999999985,0.46840403608,2.1081271606392207
"COc1ccc(OC)c(NC(=O)[C@@H](C)Br)c1
",2.4257,0.865494731973,2.2595739076272614
"CCN1C(=O)[C@@](C)(C(=O)NCC(C)C)Oc2ccccc21
",1.9628,0.867185456525,2.8001758411491
"CC(C)[C@@H](CO)NC(=O)N[C@H]1CCCc2c1cnn2C
",1.1136,0.782914120183,3.3395628473809
"C[C@@H](Cc1cccs1)N(C)S(=O)(=O)c1c[nH]c(CO)c1
",1.8202,0.85984132698,3.224183621555552
"Fc1ccc(-c2ccnc(Cl)n2)c(Cl)c1
",3.5895,0.6971893297499999,2.0747550968258945
"Cc1noc2ncc(NC(=O)CCO[C@@H](C)CC(C)C)cc12
",3.31102,0.8338358578239999,3.0280186096950192
"Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)C[C@H]3c2ccc3c(c2)OCO3)n1
",2.79036,0.7339179550839999,3.286521000197407
"CC(C)CC[C@H](C)NC(=O)OCCO
",1.5296,0.69440531392,2.6137873988152394
"COc1ccc(C(=O)NCC[NH+]2CCN(C(=O)C(C)(C)C)CC2)cc1
",0.1982,0.819010099311,3.2230973900227955
"C[C@@H]1CC(Oc2nc3ccc(N)cc3[nH]2)C[C@@H](C)C1
",3.3486,0.7977314928939999,3.391278373136357
"CCOc1cc2c(cc1NC(=O)CC[C@H]1NC(=O)NC1=O)O[C@@H](C)C2
",1.3354,0.680907843291,3.2417294569972728
"C[C@H](CC(C)(C)c1ccccc1)NC(=O)N[C@H]1CCC[C@@H]1C(N)=O
",2.696,0.7453032172600002,3.29348440037419
"Cc1nc(CNC(=O)c2ccc(F)c(F)c2F)c(C)s1
",3.10724,0.87375573526,2.4533388723145144
"CN(Cc1cc(-c2ccccc2)on1)C(=O)C[C@H]1NC(=O)c2ccccc21
",3.1748,0.746455932924,2.8737053641183263
"Cc1cccnc1CN1CCN(C(=O)CCn2cnnn2)CC1
",0.11102,0.799778234166,2.405600392950872
"CCC[NH+](CCC[NH3+])[C@H]1CCOC2(CCOCC2)C1
",-0.3585,0.718999013145,5.832711513985785
"COc1ccc(S(=O)(=O)NCc2nc3cccnc3n2C2CC2)cc1
",2.2533,0.7319696270370001,2.209635634876534
"CCOc1ccc(-c2noc(CS[C@H](C)C(C)=O)n2)cc1
",3.346,0.766864143379,2.6577878908300168
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
",2.48,0.8511893972329999,2.8380458852779817
"Cc1nc(N2CCC[C@@H](C(=O)c3sccc3C)C2)c2c(C)noc2n1
",3.70386,0.647800589974,3.1567443395987107
"COc1ccc(C[C@@H]2CN(Cc3csc(C(C)=O)c3)CCO2)cc1
",3.4028,0.73732082573,2.7329860421334584
"Cc1nc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1
",4.19904,0.286947963704,2.806673720232892
"Cc1nc(CCCO/N=C/c2ccc(F)cc2)cs1
",3.57392,0.448459237187,2.3716458666014404
"CCCC(=O)Nc1ccc(NC(=O)C(C)C)nc1
",2.4147,0.841493489193,1.901480104170877
"CC[NH2+][C@H](CSCC(C)C)[C@@H]1CCOC2(CCCC2)C1
",3.0669,0.772498954246,4.988867729121017
"COc1ccc(NC(=O)CNc2ccc(OC)c(Cl)c2)c([N+](=O)[O-])c1
",3.3160000000000003,0.565783580364,1.960352239521125
"Cc1cc(N2CC[C@H](NC(=O)c3cccc(-c4ccoc4)c3)C2=O)n(C)n1
",2.52382,0.7702084934899999,3.1169509108792584
"Cc1c(C(=O)NNC(=O)Cc2csc(-c3ccccn3)n2)oc2ccccc12
",3.26342,0.511163337645,2.3620229292780484
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(-c2ccccc2)cc1
",4.7089,0.625802997135,2.063255326444485
"CCc1ccccc1NC(=O)CNCc1cccc2cn[nH]c12
",2.8536,0.650805307966,2.219929669644328
"CC(C)Oc1cccc2c1c(NC(=O)N1CCOCC1)nn2Cc1ccccc1
",3.7359,0.695318577801,2.358103932510236
"C1=[N+]([C@H]2CC[NH+](Cc3ccc(Oc4cnccn4)cc3)C2)CCC1
",1.3032,0.852881495597,4.759485310524934
"CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=S
",1.2029,0.446103596123,3.0949339814182526
"C/C=C/COC(=O)n1nnc2cc(C)c(C)cc21
",2.60894,0.7607927085709999,2.7217532721457602
"C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C
",4.3296,0.5750244969089999,4.539389756774732
"C[C@H](N[C@H](c1ccccc1)c1ccco1)C(=O)Nc1ccccc1C#N
",3.85748,0.688392903433,2.862886611383193
"Cc1cc(C)cc(CS[C@@H](c2sccc2C)[C@H](C)[NH3+])c1
",4.27826,0.841180790406,3.7679301201081734
"CCOC(=O)N[C@@H]1CCCN([C@@H](C)C(=O)Nc2cccnc2Cl)C1
",2.2725,0.793988475676,2.911971074015176
"COc1ncncc1NC(=O)N1CC[C@@H](C)C[C@H]1C
",2.1375,0.8914843059309999,3.2200510872147317
"CCOC(=O)c1c(C)n(-c2ccccc2C)c2ccc(OC(C)=O)cc12
",4.34934,0.496157829246,2.159375643309815
"CC(C)Cn1ccnc(NC[C@@H](C)Nc2ccccc2)c1=O
",2.8118,0.819916736769,2.7622579417537576
"C[C@H](NC(=O)c1ccc2cccc(F)c2n1)c1nncn1C
",1.9934,0.806669135532,2.8042475199175296
"Cc1ccc(-c2cc(C(=O)N3CCC[C@H](CNS(C)(=O)=O)C3)on2)cc1
",2.05142,0.864793602392,2.7550998944188456
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)n1ncc(C#N)c1N
",1.31636,0.915997750642,3.0166352855159837
"COC(=O)c1cc(C(=O)NCc2ccsc2)ccn1
",1.8597,0.871050148142,2.1208950973706724
"C[C@H](Cc1ccc(F)cc1)[NH2+][C@H]1CSCC(C)(C)C1
",2.8518,0.891618939818,4.290478953687883
"COc1cc(C(=O)Nc2ccc(Cl)cc2C)ccc1OCC(N)=O
",2.77342,0.83452381465,1.7831279088851222
"CCNC(=O)[C@H](C)Oc1ccc(F)cc1[C@H](C)O
",1.7824,0.848943184191,2.755174663296062
"C[NH+]1CCN(C(=O)c2ccc(C[S@](=O)Cc3ccc(Cl)cc3)o2)CC1
",1.3524,0.859526709145,3.8868890849941593
"Cc1cc(C)c(C)c(OCCC(=O)Nc2ccnn2C(C)C)c1
",3.79686,0.8552142876790001,2.2932650476991085
"Cn1cnc2ccc(Cl)cc2c1=O
",1.5869,0.644214655414,1.93698590385498
"Cc1sc2nc(CCNC(=O)C[NH+]3CCCCCC3)[nH]c(=O)c2c1C
",0.71904,0.7449675478569999,3.577200748636015
"CC[C@H]1c2ccsc2CCN1C(=O)[C@H]1CC(=O)N(CCOC)C1
",2.0788,0.830634931056,3.269038078325319
"CC(=O)Nc1ccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cn1
",3.1002,0.92653363979,2.547879018722087
"COC(=O)c1cc(NC(=O)/C(C)=C/c2ccccc2)cc(C(=O)OC)c1
",3.3018,0.64726214343,2.0961237202328906
"O=C(NC[C@]1(O)CCSC1)[C@H]1C[C@@H]1c1ccccc1
",1.7743,0.888125206955,3.560116623824772
"COc1ccc(Cl)cc1[C@@H](O)C(C)(C)[NH+]1CCCCCC1
",2.6195,0.89320181144,3.96389364095365
"Cn1cc(-c2ccc([C@@H]3CCCN(C(=O)Cn4c(=O)n(C)c5ccccc54)C3)nc2)cn1
",2.5417,0.4976452879460001,3.0463368868938887
"C[C@H](Sc1nnnn1C)[C@H](C)C(=O)NN
",-0.6833,0.32092616650600003,3.7745110099542187
"N#Cc1ccc(OC2CCC(NC(=O)N3CCC[C@H]3c3ccncc3)CC2)nc1
",3.5849800000000003,0.838756768307,3.0395612956080056
"CCCn1c(C)nn(CN2CCN(CC(F)(F)C(F)F)CC2)c1=S
",2.60801,0.544287278805,2.9945887803213798
"[NH3+]Cc1cccc(-c2ccccn2)c1
",1.4905,0.763586185427,2.4719304918835068
"CC[C@@H](NC(=O)c1ccccc1SC(C)C)C(=O)OC
",2.8685,0.642514784393,2.5499163022082327
"C[C@@H]1CCC[C@H](Sc2cc([C@@H](C)[NH3+])ccn2)C1
",3.0553,0.886297829372,4.22928426214081
"CCC[NH2+]C1CCC([NH+](C)Cc2nnc(C)n2C)CC1
",-0.57718,0.7633785236849999,5.303369690486622
"Cc1nc(C[S@](=O)Cc2sc(C)nc2C)cs1
",2.97376,0.8590562170029999,3.4897061503049223
"Cc1cc(C)c2oc(=O)cc(CN(C)Cc3cccnc3Cl)c2c1
",4.0902400000000005,0.5092043559480001,2.4499471553103405
"O=C(CSc1nc2ccccc2o1)N1CCN(C(=O)c2ccco2)CC1
",2.4975,0.655052784386,2.2233369793422035
"Cc1ccc(CN2C[C@H]3CN(Cc4ccncc4)CCN3C2=O)cc1
",2.51202,0.860054245804,2.7226112090981096
"C[C@H]1CN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)nc3)cc2F)C[C@H](C)O1
",3.8818,0.7067435065819999,4.034510842152425
"COC[C@@H](C)CC(=O)N(C)[C@@H](C)c1ccc(O)cc1
",2.5842,0.857615634268,2.9448186446295708
"CC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)c2ccc(F)c(F)c2)C1=O
",2.9946,0.778203370268,3.103096347790818
"CC[NH2+][C@@H]1c2cc(OC)ccc2C[C@@H]1SCC(=O)OC
",1.1505,0.8104035133290001,4.067538906321959
"C[NH+](CCN1CCN(c2ccccc2)CC1)Cc1ccc([S@@](C)=O)cc1
",1.2609,0.802433411745,3.7340256883062697
"C#CCN(CC(=O)NC1CCCC1)CC(=O)NC1CCCC1
",1.0392,0.7004578683079999,2.4585409396043385
"CC(=O)c1ccc(N2C(=O)OC[C@@H]2C(C)C)cc1
",2.8704,0.765547399021,2.697325090317868
"Cc1ccccc1[C@@H](CC(=O)Nc1c(C)cccc1C)NC(N)=O
",3.35006,0.7727042497550001,2.4552869238604256
"CN(Cc1nccn1C(F)F)c1ncccc1C#N
",2.18128,0.850597292316,2.826939799838016
"Cc1c(F)cc(F)c2c1[C@H](O)CC2(C)C
",2.98792,0.693468302579,3.442310745936293
"NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)CN2CCOCC2)CC1
",-0.3106,0.819077986695,2.5471850763267696
"O[C@@H](Cc1cc(Br)cs1)C1([NH+]2CCCC2)CCCC1
",2.4055,0.860929716983,4.728766000457862
"Clc1snnc1CNc1ccc(Br)c2ccccc12
",4.7193,0.70659684911,2.421008663804237
"COc1cccc(-c2noc([C@@H](C)NC(=O)C3=CCCCO3)n2)c1
",2.6167,0.904478413003,3.0116268448090424
"COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3Cl)C(=S)N=C2[O-])cc1OC
",3.4845,0.5301894552090001,2.7558449073000246
"CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(-c2ccc(C)c(C)c2)o1
",3.39934,0.7077139181119999,2.2483044233764837
"C[NH+](CCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C1CCCCC1
",-0.5524,0.710672917725,4.426850081743889
"Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)[nH]1
",2.16794,0.7459031026790001,2.3347036204321707
"COc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2ccccc2)cc1
",3.3399,0.873295724281,2.3308689158308558
"O=C(Cc1ccccc1F)c1cccc(I)c1
",3.8557,0.593218471663,1.855220427994404
"CC1(C)[C@H]2OCC[C@@H]2[C@@H]1OC(=O)c1scnc1C1CC1
",2.9908,0.795707215994,4.217155728438946
"CC[NH+](CC(=O)Nc1c(C)cccc1C)Cc1cnc(N2CCOCC2)nc1
",0.97354,0.7552132173989999,3.620687538658946
"Cc1ccc(/C=C/C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
",3.70382,0.831952399648,1.92583427846834
"CC1CCC(C(=O)N(CCC#N)CCC(F)(F)F)CC1
",3.5073800000000004,0.75978490683,2.590118359494003
"Cc1cccc(N2CCN(C(=O)CNC(=O)c3ccccc3Cl)CC2)c1C
",3.0354400000000004,0.869866342694,1.9317557189230392
"COc1ncnc(N2CCCC[C@@H]2CO)c1[N+](=O)[O-]
",0.7446,0.645155862597,3.030300345358244
"Cn1cc(CN2CCO[C@@H](c3ccco3)C2)c(-c2ccc3c(c2)OCCCO3)n1
",3.4149,0.660990496573,3.1753055595246633
"Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1cccnc1
",3.54782,0.8372502785860001,2.385490570301512
"CCCNc1cc(C)ccc1C(=O)N[C@@H]1CCS(=O)(=O)C1
",1.73382,0.8750011809639999,2.6216236144284513
"O=C1C(=O)N(Cc2nnc(-c3ccccc3)o2)C(=O)N1CCc1cccs1
",2.3316,0.480079200457,2.400203476630921
"CN(C)c1nc(N)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1
",1.3552,0.638439784127,2.3302431880937977
"COC(=O)[C@H]1CCCCN1CC1(CN2CCOCC2)CCCCC1
",2.2966,0.7209113852179999,3.0080648858983867
"Cc1cc(N)n(-c2nc3cc(C)c(C)cc3[nH]2)n1
",2.25606,0.6875115669949999,2.5503295798380687
"Cc1nc2c(s1)CCC[C@H]2n1cnc(-c2ccccc2)c1-c1[nH]cnc1C
",4.93924,0.528175117665,3.4965429568080117
"Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1[N+](=O)[O-]
",1.74052,0.66888648994,3.5798094010968398
"O=C([O-])CC1CC[NH+](C[C@H]2COc3ccccc3O2)CC1
",-0.7387,0.8292676496879999,4.424855896900078
"COC[C@H](C)n1c(C)cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1C
",4.02914,0.658400202243,3.1002437673185934
"Cc1ccc(Cn2nnc3c([O-])nc(C(=O)NC[C@@H]4CCCO4)nc32)cc1
",0.56042,0.713353737527,3.2801432339408123
"CCn1ccnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.0255400000000003,0.650573519039,2.5140922034281203
"C[C@]1(c2ccccc2)CCCN(C(=O)c2cccc(-n3cccn3)n2)C1
",3.4612,0.713986852331,2.929920414634031
"COc1ccc(Cl)cc1N1C(=O)CS[C@@H]1c1ccccc1F
",4.2663,0.803405351419,2.6210673710341545
"CCc1noc(C)c1C(=O)Nc1cccc(C[NH+]2CCSCC2)c1
",1.92942,0.873569420584,3.546622770545202
"C[C@@H](CN1CC[NH+](C)CC1)NC(=O)c1ccc2ccc(Cl)cc2n1
",0.8368,0.874982705395,3.6807926622396936
"O=C(c1ccc(-c2nnco2)cc1)N1CCC[C@H]1c1nc2ccccc2s1
",4.3236,0.5101379628239999,2.7804132635266114
"Cc1nc(C)c(-c2ccc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nn2)s1
",2.94484,0.755181834826,3.3853022042500207
"O=C(CCN1CCCC1=O)Nc1ccc(F)cc1OCC(F)(F)F
",2.7178,0.800656227911,2.2616258109830247
"CCOc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)O[C@@H](C)C2
",3.972,0.779425100414,2.6384803065970917
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)C1=NO[C@H](c2ccccc2)C1
",2.7051,0.626421626882,3.163234651430388
"COc1ccccc1-c1nc2cnccn2c1NCCC(=O)N1CCCC[C@H]1C
",3.6079,0.675145501028,2.9640564539790457
"CC1CC[NH+](CCNC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1
",-0.6567,0.787966928614,3.7164358515612577
"Cc1nc([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)ncc1C(=O)Nc1ccccc1
",2.78022,0.708636900745,3.0877850254076176
"CC1=C([C@@H](C)NC(=O)[C@@H]2C=C(C[NH+](C)Cc3ccccc3)ON2)[C@H](C)N=N1
",1.1216,0.681707209481,5.305606494157528
"CC(=O)c1c(C)cc(C)c(CS(=O)(=O)[C@H](C)C(=O)NCC(C)C)c1C
",2.88996,0.7455134653640001,3.0443821917113865
"O=c1cc(C[C@@H]2NN=C(SC/C=C/c3ccccc3)N2c2ccc(F)cc2)[nH]c(=O)[nH]1
",2.8983,0.5469484612100001,3.5447021591371417
"Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc3ccccc23)n(C)c1=O
",1.2256,0.599715197635,2.168047621757049
"CS[C@H]1CC[C@@H](NC(=O)c2ccc(-n3cncn3)c(F)c2)C1
",2.4203,0.939742886157,3.2572692703150805
"C[C@@H](NC(=O)NCC1CCC1)c1cccc(N2CCCC2)c1
",3.4471,0.856207199148,2.4533495050291934
"CCN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccc(F)c3)ccc21
",3.5814,0.8799380567990001,2.8459978639262116
"CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1
",3.8615,0.750099448846,2.300411650307179
"CC(=O)Nc1ccc(S[C@H](C(=O)Nc2cccc(C)c2)C(C)C)cc1
",4.7088199999999985,0.704475917577,2.480688086360216
"Cc1ccc(C#N)cc1NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.0538,0.788233101141,3.90503777152942
"C=CCOc1ccc(OC(=O)c2ccoc2)cc1
",3.0636,0.455060585553,2.139413650843986
"CCc1noc(CC)c1CNC(=O)NCCC(F)(F)F
",2.551,0.845064572854,2.806608103083746
"CCCc1cc(NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3CCC)n(C)n1
",1.4331,0.6881138331380001,2.6242570387610997
"CC(C)([C@H](N)c1ccccc1Cl)[NH+]1CCCCCC1
",2.5773,0.874418482161,4.005111375837201
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)[C@H]1CCCO1
",1.74902,0.664115198518,3.0402268961978547
"O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccs1
",4.8848,0.65725574982,1.794357954792016
"COc1ccc2cc(C)c3nnc(SCC(=O)Nc4sc(C)c(C)c4C#N)n3c2c1
",4.48034,0.442796127335,2.638104252518412
"CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]
",-0.4033,0.823367096679,3.410389215961146
"COC(=O)c1ccc(/C=C2\SC([N-]c3cccc(C(F)(F)F)c3)=NC2=O)o1
",4.7607,0.528306292896,3.465940731068791
"CCC[NH2+][C@@H](c1cscc1C)c1cc(Br)ccc1OC
",3.89042,0.8085994829709999,3.95647023993717
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)[C@@H]2COCCO2)C1
",-1.4164,0.676891506997,4.657548685217735
"CCC(=O)c1ccc(OCc2cn3cc(Cl)ccc3n2)cc1
",4.1594,0.6384141694309999,2.1695233571867565
"Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1oc(-c3ccc(Cl)cc3)cn12
",3.4487,0.434975234154,2.5733073359056107
"CCC1(C)CC(=O)N(c2ccc(F)c(Cl)c2)C(=O)C1
",3.5488,0.760032228625,2.4969638756512147
"[NH3+][C@]1(C(=O)[O-])CCC[C@H]1CCSc1ncnc2nc[nH]c12
",-0.6342,0.583510168301,4.579148434659394
"Cc1nc(COc2ccc(C[NH2+]C(C)C)nc2)no1
",0.8238200000000001,0.84802491638,3.3687489435245173
"COc1ccc(-c2cc3ncn(CC(=O)N[C@@H](C)c4ccccc4OC)c(=O)c3s2)cc1
",4.0196,0.44438111776,2.740682395732879
"CNC(=[NH2+])N(C)CCc1cccs1
",-0.4431,0.529897602479,3.2953243653934416
"CC[C@@H]([NH3+])[C@H](c1cccc(Br)c1)N1CCC(CC)(CC)C1
",4.0228,0.792365399431,4.037896392219077
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1
",3.2132,0.236532979496,2.2044101686952557
"COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C(C)C)no2)c1
",3.3062,0.868797698048,2.664249437299788
"CC(C)N(C)CC[NH2+]Cc1ccccc1N1C[C@H](C)O[C@@H](C)C1
",1.7038,0.782499204665,3.9541367506625966
"Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)sc1Br
",3.81502,0.878644961594,2.163879152034795
"C[NH+](C)[C@H](CNC(=O)c1ccc(=O)[nH]c1)c1ccccc1
",-0.0095,0.7445886508239999,3.4529983210777337
"CC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)Nc1ccc(C)cc1
",2.7002200000000003,0.736264857695,2.5883024148528744
"CCOC[C@H]1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
",3.2076,0.7437226356899999,2.6788119994036936
"COc1ccccc1CNC(=O)Nc1cc(C(C)(C)C)on1
",3.3024,0.8924302665780001,2.151322600566328
"COc1ccc([C@H]2NC[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
",2.9631,0.6872173146899999,2.999667072512884
"COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1
",4.14792,0.825234978337,2.3231988708140605
"Cc1csc(C(C)(C)NC(=O)N[C@@H](C)c2nc(C3CCCC3)no2)n1
",3.78762,0.817594215607,3.3356916697333627
"Cc1nn(C(=O)OC(C)(C)C)c(C)c1Br
",3.04564,0.722252690379,2.453280487224969
"CSC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
",4.7854800000000015,0.783090588506,3.1970411612008864
"Cc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
",3.25622,0.7148930809909999,2.278149405164399
"COc1ccc(-c2cn3nc(N4[C@H](C)COC[C@H]4C)sc3n2)cc1
",3.08,0.721893931218,3.4445879861102195
"C[C@H](CNC(=O)c1ccnc(Cl)c1)N1CCc2ccccc21
",2.9160000000000004,0.8748307668529999,2.6614901643698534
"CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
",3.9324,0.788890763942,1.8220559992562908
"O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O
",4.0093,0.407174854956,3.0212662268977897
"C[C@@H](C(=O)[O-])N1C(=O)CC2(CCCC2)C1=O
",-0.5559,0.613182984925,4.067939232571664
"COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)[C@@H](c3ccco3)C2)cc1
",3.6263,0.594805106984,3.0121235227556933
"CC[C@@H](C)NC(=O)c1cc(F)cc(Br)c1
",3.1165,0.8893788437260001,2.3380158051078923
"CCOC(=O)[C@@H](C)Nc1cccc(F)c1C(N)=S
",1.8234,0.635285938472,2.68387330460358
"NC(=O)c1n[nH]c2ccc(NC(=O)c3coc(-c4ccccc4)n3)cc12
",2.5691,0.5215325187,2.3137279510021216
"CC[C@H]([NH2+]Cc1nncn1C1CC1)c1ccc2c(c1)CCO2
",1.7626,0.890628870838,3.95156104349073
"COc1cccc(Nc2nc(NN)c3c(c2C#N)CC(C)(C)OC3)c1
",2.84238,0.5766639615070001,2.7742756317810398
"CCN(CC)S(=O)(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1
",0.4172,0.785055161232,2.7159365742100765
"Cc1ccc(CN2CCC[C@@H]([NH+]3CCCC3)C2)o1
",1.23112,0.880031759463,4.264373068754526
"COC(=O)CN(C(=O)c1ccc(C(F)(F)F)cc1)C(C)C
",2.729,0.799543263583,2.026132012040561
"COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)CC2
",3.05932,0.671930596076,2.8822380742565064
"Cc1cc(C)c(O)c(NC(=O)[C@@H](C)[NH3+])c1
",0.57794,0.634814175634,3.2528279056996072
"COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)[nH]n2)cc1
",2.2492,0.546062584692,2.2550065731922477
"O=C(Cc1cccs1)N(Cc1ccccc1)C[C@@H](O)c1cccs1
",4.1145,0.664917302903,2.7012479628214656
"Cc1ccccc1-n1ncc(C(=O)NNC(=O)CC(C)C)c1C1CC1
",2.86522,0.815676385696,2.2957341793204553
"COCCn1c(C)cc(/C=C(/C#N)C(=O)N(C)[C@H]2CCCC[C@H]2C)c1C
",3.69542,0.560180203476,3.4904589190755013
"CC(C)CCN(C(=O)c1ccc(I)cc1)C1CC1
",3.9419,0.70650535456,2.1035887383938
"Cc1c[nH+]ccc1NCC[NH2+]C1CCSCC1
",0.68002,0.771406042274,4.963886889532864
"CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c([nH+]c4c(C)cccn4c3=O)N3CCCCC[C@@H]32)C1=O
",1.98212,0.550924052184,4.6836179198772925
"C=C(C)C(=O)C(C)(C)[NH+]1CCCC1
",0.5889,0.645796828557,4.700066899330093
"C[C@H]1CC(C(=O)NCc2ccc(N3CCSCC3)cc2)C[C@H](C)O1
",3.0596,0.897365192696,3.138668253668748
"CNc1nc([C@@H]2CN(C(C)C)CCO2)nc(C2CC2)c1Br
",2.9399,0.891918293884,3.3705740123064354
"O=C(Cn1c(=O)oc2ccccc21)Oc1ccccc1F
",2.3392,0.548336421853,2.0437336204321688
"CN(CCc1cccs1)[C@](C)(C[NH3+])C1CC1
",1.633,0.810411816047,3.8651837140998575
"CC(C)C[NH+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C1CC1
",1.5625,0.805129601323,3.8683432227853833
"CCc1nc2cc(NC(=O)C(=O)NCc3nc(C)c(C)s3)ccc2o1
",2.71844,0.69571776262,2.510585521890929
"CCN1C[C@@H](C(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)CC1=O
",-0.8193,0.742801859623,4.8813673803425255
"Cc1ccccc1-n1nc(C(=O)N[C@H]2CCCc3ccccc32)nc1C
",3.69154,0.7650049504909999,2.6839067142291717
"[NH3+]CC/C=C/c1cccc(OC(F)(F)F)c1
",2.2304,0.850849139857,2.966564559264416
"CCC(=O)N1CC[C@@H]([NH2+][C@H](c2ccccc2C)C2CC2)C1
",2.02042,0.887970917039,3.9474722677754297
"CCC1CCC(NC(=O)CNCC(F)(F)F)(C(=O)[O-])CC1
",0.3434,0.758121313457,3.167696642410192
"CCc1ccc([C@@H]2C(C(=O)c3ccncc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1
",2.38912,0.604833715626,3.2625167729283886
"CCN(c1ccc2nnnn2n1)C1C[C@@H]2CC[C@H](C1)[NH2+]2
",-0.3976,0.854833539202,5.702960232552557
"O=C1C[C@H]2OCC=C3C[NH+]4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
",2.3342,0.314544474818,6.526097284291039
"COC(=O)c1cncc(C(=O)N[C@H](C)CCc2ccc(F)c(F)c2)c1
",2.8975,0.8086050554880001,2.5620111632832927
"COc1ccc(CNC(=O)c2c(C)noc2-c2ccc(C)cc2)cc1
",3.89704,0.742203707874,1.9399944647790248
"Cc1ccc([C@H](C)NC(=O)c2n[nH]c(C(C)C)n2)c(C)c1
",3.03594,0.897073218249,2.9477879868980867
"CC[C@H](NC(=O)N1CCOC[C@H]1CC)c1cc(F)ccc1F
",3.2363,0.912499849564,3.15675076914412
"O=C(N[C@@H](CO)c1ccccc1F)c1ccc(-n2ccnc2)cc1
",2.4748,0.756584125819,2.5882636341067013
"CN1C[C@@H](C(=O)N2C[C@H]3CC=CC[C@@H]3C2)CC1=O
",0.8893,0.656480340422,3.6715917035772394
"CC(C)C[C@](C)(O)C[NH2+][C@H](C)c1cc(F)cc(F)c1
",2.3863,0.8198478494020001,4.131485450059435
"C[NH2+][C@H]1[C@@H](C[NH+](CCOC)C2CC2)CCC1(C)C
",-0.3219,0.665188611854,5.822969134549629
"CNC(=O)c1nn(CC(=O)N(C)[C@@H](C)CC(C)C)c(=O)c2ccccc12
",1.6491,0.858020038239,2.7988081647786243
"CC(C)N(Cc1[nH+]ccn1C)C[C@@H]1CC=CCC1
",2.4059,0.733765792946,4.415664198268741
"O=C(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Br)cc1
",3.995,0.642639502335,2.011309233218011
"CC1CCN(C(=O)CSC2[NH+]=c3ccccc3=[NH+]2)CC1
",-2.6241,0.674835660305,3.9111876786805615
"Nc1ccc([C@H](O)[C@H](CO)NC(=O)c2ccccc2F)cc1
",1.2322,0.632308906799,2.74465972248586
"Cc1c(F)cccc1NC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C
",3.02022,0.8997606389139999,2.8545038726954246
"Cc1cc(C)cc(C[C@H]([NH3+])Cc2nc(C)c(C)s2)c1
",2.77248,0.91026043815,3.4487866298284913
"CC(C)C(=O)NCCC[NH2+][C@@H]1CCc2c(F)cc(Br)cc21
",2.3012,0.7547800636579999,3.913792049441713
"Cc1cc2ncn([C@H]3CC[C@@]([NH3+])(CO)C3)c2cc1C
",1.35114,0.8650785920469999,4.066176486343903
"C=CCSc1nnc(NC(=O)Cc2coc3ccc(CC)cc23)s1
",4.306,0.370781227428,2.5812408307458714
"O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1cccnc1-n1cncn1
",1.9824,0.578884412853,2.396844074878248
"N#CC1(C(=O)Nc2ccc(Cl)c(Br)c2)CCC1
",3.73488,0.878150686446,2.427515076823834
"O=C(/C=C/c1cnn(-c2ccccc2)c1)NCCc1ccc2c(c1)CCO2
",3.1793,0.6780203094030001,2.3344217310687903
"COc1ccc(N2C[C@H](c3nnc(S)o3)CC2=O)cc1
",1.8874,0.880046507287,2.967603481695411
"CCc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1
",3.66132,0.660267147001,3.3637770029899325
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2nccnc2c1
",3.7807,0.768472603878,1.9743674193746337
"Cc1c(-c2ccccc2)oc2c(C(=O)OC[C@H]3CCCCO3)cccc2c1=O
",4.49432,0.598530379162,2.7510952309666363
"C[C@H](C[NH+]1CCCCC1)[NH2+][C@@H]1CCCc2cccnc21
",0.4797,0.84019962992,5.207487597884633
"CSc1cccc(NC(=O)C[NH+]2CCC[C@H]2C[NH+]2CCCCC2)c1
",0.4631,0.666708544607,5.115314761074387
"CC[C@H](CCO)CNc1ccc([N+](=O)[O-])cc1F
",2.5544,0.579219171725,2.7738434576648068
"Cc1ccc(OC(=O)Cc2ccc(F)cc2)cc1
",3.28222,0.601109052485,1.546409091150286
"CCc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)sc2c1
",3.1848,0.664102533169,3.3016249103138327
"C=CCSc1ccccc1C(=O)NCCC
",3.1045,0.598433327226,2.0187207830406404
"O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)Nc1ccccc1
",4.2007,0.687679647404,2.5592867250650735
"O=C(Nc1ccc(-c2csc(N/N=C\c3ccccc3)n2)cc1)c1ccccc1
",5.5084,0.32312549892700004,1.9636692149022623
"CC(C)(C)OC(=O)N1CC(CC(=O)N2CCC(O)CC2)C1
",1.2267,0.84210804977,2.284425763289313
"CCCC[NH+](C)CC1CCN(C(=O)NCC(=O)N2CCCC2)CC1
",0.3452,0.7188298502410001,3.6052700378053046
"Cc1n[nH]c(-c2cccc(CNC(=O)c3ccc(NC(N)=O)cc3)c2)n1
",2.20072,0.564149607565,2.2823207576549294
"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Oc1ccccc1
",1.3991,0.369870096722,3.995106858736381
"CC1(C)C[NH+](CC(=O)NCc2cccnc2)CCS1
",0.1081,0.8446766952600001,4.182495604187467
"COc1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
",3.946,0.693390114174,2.403523098304792
"CCN1CCC([NH2+][C@@H](C)CCCC(C)(C)O)CC1
",1.3638,0.730712487255,4.056723520459154
"CCC[C@H](NC(=O)Cc1c[nH]c2c(C)cccc12)c1nnn[n-]1
",1.81862,0.728344936853,3.842264522214871
"Cc1cccc(O[C@H](C)C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)c1
",4.31572,0.534340576064,2.4221553881773783
"CSc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1
",4.72122,0.752517078849,3.1071422046366743
"CCN(C[C@H](C)C(=O)OC)C(=O)c1cc(C#N)cn1C
",1.16798,0.766487061583,3.1372545702295183
"CC[C@H](NC(=O)N(CCCO)[C@H]1CCc2ccccc21)c1nccs1
",3.6757,0.771022446567,3.3711537427115594
"O=C(N[C@H]1CCCCC[C@@H]1C(=O)[O-])c1cncc(Br)c1
",1.2727,0.850233901787,3.343093301926354
"COc1ccc([N-]S(=O)(=O)CCOC(C)C)cc1F
",2.5943,0.771766397317,3.413036273841259
"COc1cccc([C@H]2C[C@@H]2C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C)C2)c1
",2.99599,0.8297065481,3.46415808452483
"Cc1cccc(OCCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1
",-0.06268,0.630340141225,2.3178859618380208
"C[C@@H](O)CC[NH+](C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
",1.2374,0.7974319958280001,3.965543929164889
"CCc1cnc(CN2CCN(C(=O)c3c(F)cccc3Cl)CC2)o1
",2.9875,0.840777784949,2.3334205867954485
"Cc1cc(C(=O)NCC(=O)NC[C@@](C)(O)c2ccc(F)cc2)c(C)o1
",1.7892400000000002,0.747447312094,2.764408379494192
"COC(=O)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
",0.19372,0.600163356584,3.319874821014446
"O=C(/C=C/c1cccs1)Nc1ccc(Cn2ccccc2=O)cc1
",3.61,0.705365316764,2.1468361006933154
"Cc1ccccc1OCC#CCNC(=O)CCn1cnc2ccccc2c1=O
",2.29362,0.672359324897,2.353824638679757
"C[C@H]1CCC[NH+](CCCNC(=O)NNc2ccc(-n3cccn3)nn2)C1
",-0.0067,0.423478680749,4.4463481903305615
"Cn1c(C[NH+](C)CCO)nnc1C1CC[NH+](Cc2c[nH]cn2)CC1
",-2.4923,0.476347851444,5.389027513705363
"O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1cccc2c1OCCO2
",2.4213,0.865121424403,2.5512832234619456
"CC(C)NC(=O)C(=O)N/N=C/c1ccccn1
",0.0563,0.452506191196,2.2702161726752528
"COc1ccc2c(c1)C=C(C(=O)N(C)C)CO2
",1.5592,0.784878023575,2.337894405081146
"O=C1CC[C@@](CCC(=O)N2CC[C@H](c3ccccc3Cl)C2)(Cc2ccccc2)N1
",4.3276,0.73806523703,3.139315230253944
"CC(=O)c1ccc(N2CCCN(C(N)=O)CC2)c([N+](=O)[O-])c1
",1.3882,0.520675870576,2.12131181872522
"Cc1ccc([C@H]2Nc3cc(Cl)ccc3C(=O)N2C)cc1[N+](=O)[O-]
",3.75292,0.651756362438,2.8891197669701154
"C[C@H](NC(=O)[C@H]1SCCc2ccccc21)c1cccc(N2CCCC2)c1
",4.4946,0.827232782313,3.1853971781848127
"COc1ccc(NC(=O)c2ccc3cc[nH]c3c2)c(C(=O)NC2CC2)c1
",3.321,0.648818422603,2.069931984266155
"COc1ccccc1CNC(=O)C[NH+]1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2
",0.0904,0.552266659982,4.041865296859696
"CC(C)CCOc1ccccc1-c1cc(C(=O)[O-])no1
",2.13,0.80918276324,2.5572501360507776
"CC[C@H](Nc1ncnc2sccc12)c1ccc2c(c1)OCCO2
",4.0257,0.755844627403,2.8964308529429665
"CC[C@H](CC1CCCCC1)C(=O)NNC(=O)[C@H]1CCS(=O)(=O)C1
",1.5651,0.747221111082,3.3027314622010584
"Cc1cccc(NC(=O)/C=C\c2cccc(F)c2)n1
",3.18102,0.8444585488259999,1.9988233024988773
"CNC(=O)c1nn(C[NH+]2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=O)c2ccccc12
",0.4604,0.577164822207,3.2782555885497833
"CCCN(CC1CC1)C(=O)c1nn(-c2ccccn2)c2nccc(-c3cccs3)c12
",4.8062,0.41398905153,2.7366406109875285
"Cn1ccc(-c2cccc(-c3ccc(C#N)cc3)c2)n1
",3.62578,0.6866928831899999,2.003030118998865
"Cc1c(-c2nc3ccccc3[nH]2)c(NC(=O)c2ccco2)n(CC(C)C)c1C
",5.14954,0.486051197903,2.5662605144776585
"CCn1ccc(NC(=O)[C@]2(C)Oc3ccccc3NC2=O)n1
",1.6313,0.8509245578300001,2.9827624082549984
"Cc1n[nH]cc1NC(=O)C(=O)Nc1c(C)c(C)nn1-c1ccc(C#N)cc1
",1.96954,0.6161937073920001,2.9076490387611003
"CCC(CC)(C(=O)[O-])n1nnnc1[C@H]1C[C@H]2CC[C@@H]1C2
",0.8419,0.808633174887,5.145332410798039
"Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nnn1-c1nc(-c2ccccc2)cs1
",2.27662,0.460078756632,2.33961174556044
"CCc1cccc(NC(=O)CSc2nc([O-])c3nc[nH]c3n2)c1
",1.7197,0.549630477496,2.8466467659808266
"COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)c1
",5.4577,0.537202923525,3.4992997114635753
"Cc1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1F
",3.0983400000000003,0.932764125174,1.8344396544488168
"CC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccc3ccccc3c2)c2ccccc21
",3.8222,0.604714625367,2.6719700313655146
"C[C@@H](CNC(=O)CC1(O)CCCC1)c1ccsc1
",2.6630000000000003,0.8581409309970001,3.1055628408026754
"Cc1cccc(OCCNC(=O)CCc2c(C)nc3cc(C)nn3c2C)c1
",3.09078,0.6445342355479999,2.292921710825876
"CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccccn1
",3.28392,0.7647356587540001,2.2165080075742605
"CCCCn1c([C@H](C)NC(=O)c2ccccc2C)nc2ccccc21
",4.63582,0.6817805663779999,2.3590771673343536
"Cc1cccc(N(CCC(N)=O)Cc2ncc(C(C)(C)C)o2)c1
",3.16252,0.8759736461,2.5717309817650427
"CSc1ccc([C@@H]2[C@]3(C#N)C(N)=[NH+][C@]4(OC[C@@H](C)O4)[C@]23C#N)cc1
",0.06616,0.7575845028829999,5.556233473029554
"CC(C)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)NC1CCCC1
",1.893,0.838293008318,3.2414121223795327
"Cn1cc(CCC(=O)Nc2nc3c(cc2C#N)CCC3)cn1
",1.74678,0.93800517643,2.594881598945
"CCCCC1CCC(C(=O)Oc2cccc(-n3cnnn3)c2)CC1
",3.5643,0.5842741148830001,2.3571789578361724
"Cc1cc(Br)ccc1NC(=O)CCNC(=O)[C@H]1CCO[C@@H]1C
",2.62732,0.8359901395389999,3.0110778813761514
"CC/[NH+]=C(\NC1CCC(O)CC1)N[C@@H]1C[C@H]1c1c(F)cccc1F
",0.7599,0.49242591916,4.092066306000048
"Cc1ccc(C)c(SCC(=O)NCc2nc(C)c(C)s2)c1
",3.78528,0.826880390103,2.27292160451705
"O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@H]1C=C(c2cccs2)N=N1
",-0.4099,0.599319273362,4.574698605136895
"NC(=O)c1ccc(NC(=O)N2CCCCC[C@H]2c2ccccc2)cc1Cl
",4.5881,0.7909788985799999,2.4135583400088
"C[NH+](C)[C@H](CNC(=O)c1cc(F)ccc1Br)C1CC1
",1.2411,0.846858387403,3.665406313086409
"Cc1cc(NC(=O)N2CCN(c3ccccc3)CC2)c2ncccc2c1
",3.89732,0.7404239802529999,2.008657829544632
"Cc1sc2ncn(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)c2c1C
",2.51136,0.545339889282,2.4371583700875874
"[O-]c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccccc3)nn12
",2.6161,0.618715953091,2.5776497609395506
"Cc1ccc(NC(=O)Nc2cccc3c2CCN(Cc2ccon2)C3)cc1
",4.18532,0.701537620582,2.3431676366189365
"C[C@@H](NC(=O)[C@]1(C)CC1(Cl)Cl)c1noc(Cc2ccccc2)n1
",3.4215,0.818674066646,3.3062285432450143
"CC[C@H]1CCCCN1C(=O)[C@@H](C)Nc1ccn(Cc2ccccn2)n1
",2.9179,0.869810448831,3.1650441273269445
"Cc1cc(C(=O)N2CCC(CNS(=O)(=O)c3ccc(Cl)s3)CC2)no1
",2.52862,0.826222121181,2.47387343397884
"CCC[NH2+][C@@H]1CC[C@H](C)C[C@@H]1Cc1nccs1
",2.4638,0.857516243548,4.774202707980686
"CC(C)OCc1c(C(=O)[C@@H](C#N)c2ccc(F)cn2)oc2ccccc12
",4.38198,0.5892452134080001,3.2158771336180045
"O=C1Nc2ccccc2/C1=N/NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1
",3.4652,0.664972917736,2.98159966664873
"CC[NH+]1CCC(N2CC[C@]3(CCC[NH+](Cc4cccc(C)c4)C3)C2)CC1
",0.93302,0.82926641483,5.605737293638583
"Cc1cnn(CCCCCSc2ncc[nH]2)c1
",2.87722,0.602151227077,2.6879890433790177
"CCOC(=O)[C@@H](N)c1cccc(OC)n1
",0.6531,0.7518384572779999,2.870633187847103
"COc1cc(C)c(C(=O)NCc2cccnc2OC2CCCC2)cc1OC
",3.65862,0.7839569058239999,2.182498988811048
"CCC[C@H]1C[NH2+]CC[C@@H]1c1cccc(C)c1C
",2.77044,0.8203472033779999,4.196781588375473
"O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)NC(=O)Nc1ccccc1
",1.988,0.726817597596,2.492170340536246
"Cc1ccc(OCC(=O)N[C@H]2CCCc3c2cnn3C)cc1
",2.30112,0.943768344481,2.591156098435785
"COc1ccc(C(=O)NCc2ccc(C)nc2)cc1O
",2.03422,0.897299778868,1.8383973887980325
"C[C@H]1CCC[C@@H](C)N(C(=O)C[C@H](O)c2ccc(Cl)cc2)C1
",3.8006,0.894266906362,3.0969582503345467
"COc1cc(CN2Cc3ccccc3C[C@H]2C(=O)N2CCC(C(N)=O)CC2)ccc1O
",2.0516,0.770955443184,2.799134746549729
"O=C(Nc1cnc(N2CCCCC2)nc1)c1ccccc1Cl
",3.3726,0.924755041727,1.9372913860329088
"C[C@@H](NCCc1ncn(C)n1)c1ccc(C(F)(F)F)cc1
",2.7272,0.9181432708,2.9353201661525894
"Nc1cnc(-c2cscn2)cn1
",1.1823,0.7205985273379999,2.8887235394298147
"COC(=O)c1c(CC(C)C)csc1NC(=O)Cc1nn(C)c(=O)c2ccccc12
",3.1613,0.6183276528180001,2.4891708830596877
"CN(C)C(=O)Nc1ccc(F)cc1
",1.9192,0.710789506753,1.5860727170417943
"CNS(=O)(=O)c1ccc(C(=O)N(C2CC2)[C@H](C)C(C)C)cc1
",2.2438,0.874580182696,2.6813208578143377
"O[C@H](CSc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1
",3.429,0.7970126047600001,2.7437813694148723
"O=C(Oc1cccc(F)c1)[C@H]1COCCO1
",1.1465,0.567271548844,2.7311207770369226
"CCOC(=O)N1CCC(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)CC1
",0.31008,0.7830527567569999,3.538024025082704
"C/C(=C\C1CCCCC1)C[NH2+]C(C)(C)C
",2.8749,0.6845290992820001,3.702894094413672
"N#Cc1csc(C(=O)N[C@H](c2cc(F)ccc2F)C2CC2)c1
",3.77908,0.904679864654,3.069395911082156
"C[C@H]1CCC[NH+](CCNC(=O)c2c(Cl)ccc(Cl)c2Cl)C1
",2.6914,0.8009293863420001,4.274851829884859
"CCN(CC)S(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1
",2.17544,0.943805303908,2.3717949940585417
"COc1ccccc1Oc1ccc(NC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
",4.6032,0.541297842234,2.005696930770391
"O=C(NCCC1=c2ccccc2=[NH+]C1)C(=O)Nc1cccc(F)c1
",-1.1648,0.653461297472,3.1396983558294824
"O=C(NCC1CC1)NNC(=O)[C@@H]1CCCO1
",-0.0942,0.607318789358,2.7800823154984595
"C[C@H]1CCC[C@]2(CNc3cc(I)ccc3N2)C1
",4.0775,0.668866102484,4.2871705109431835
"Cc1nc(C)n(Cc2cccc(NC(=O)Nc3nc(C(C)C)nn3C)c2)n1
",2.83914,0.715695977763,2.6851561156841743
"O=C(N[C@H]1CCN(c2ccccc2)C1)N1CCC[C@@H]1c1cccs1
",3.8735,0.890002586032,2.878667217350504
"CCC(CC)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1
",4.0376,0.669641430871,2.9825484854045072
"CN1/C(=C\C(=O)COC(=O)c2ccc(F)cc2F)C(C)(C)c2ccccc21
",4.0022,0.580746813373,2.4237914504035096
"CCC[NH2+][C@H](c1cc(Br)ccc1F)C1CCC1
",3.4028,0.8410475713269999,3.864618752596249
"O=c1[nH]c(=O)n(Cc2cc(-c3cccs3)on2)cc1Cl
",1.9548,0.8060596470839999,2.619122273124232
"C[C@H]1C[C@@H](C)C[NH+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1
",0.5964,0.84597347498,5.092402374821728
"Cc1cc(C[C@]2(C3CC3)CCC[NH2+]2)n(C)n1
",0.7770199999999999,0.815536555898,4.469230007806152
"C[NH2+][C@H](c1ccc(OC)c(OC)c1)C(C)(C)OC
",1.3631,0.842485677338,3.5231521507574275
"Cc1ccc(C)c(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1
",3.85052,0.41091123924,2.5821976463338974
"Cc1ccnc2nc(C(=O)Nc3ccc(Oc4ncccn4)cc3)nn12
",2.26732,0.604391036636,2.4304298943219607
"CC[NH2+][C@H](Cc1cccc(C(F)(F)F)c1)[C@@H](C)OC
",2.2347,0.8490030852949999,3.923654843724593
"CCOc1ccc(C(=O)Nc2cncc3ccccc23)cn1
",3.2808,0.787907281899,2.051342587955988
"COC(=O)c1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1
",2.1993,0.685149138841,2.3950133571867567
"CC(=O)C1=C(C)NC(=O)c2ccc(-c3cccnc3)nc2[C@@H]1O
",1.7834,0.888329205752,3.1582135169701164
"Cc1ccccc1NC(=S)NC(=O)c1ccc(Br)cc1
",3.88432,0.7824302816940001,1.6666902459408883
"Cc1ccc(OCc2ccc(S(=O)(=O)N(C)C)o2)c(Cl)c1
",3.07072,0.8354083081489999,2.1876873451285253
"CCc1nn(C)cc1C[NH2+][C@@H]1CCCN(c2ccc(C)cc2)C1
",2.02332,0.92140959225,3.6973896970400455
"CO[C@H](C)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",0.6352,0.763975513185,2.7300753872249413
"c1ccc([C@H]2CCC[NH+](Cc3csc(-c4ncccn4)n3)CC2)cc1
",2.9527,0.778484259241,4.052463435019253
"O=C([O-])CN1C(=O)N[C@](c2cccs2)(C2CC2)C1=O
",-0.3449,0.790653553556,3.6803422511302655
"O=c1cc(CCl)c2ccc(Cl)cc2o1
",3.1852,0.5467102989989999,2.123669934804564
"C[C@H]1CN(S(C)(=O)=O)c2ccccc21
",1.5697,0.713179130592,2.6783541019556267
"COc1cc(C[NH2+]C(C)C)cc(I)c1OCC#N
",1.67398,0.791144148049,3.4866697431033757
"COCC(=O)NCCc1ccccc1F
",1.1308,0.8026972795020001,1.6878935583643564
"NC(=O)[C@H](NC(=O)C[C@@H](O)c1cccc(F)c1)c1ccccc1
",1.592,0.762133760963,2.7634821833549044
"CCCCC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2
",2.5347,0.87431513765,2.5332234222813206
"CC(C)(C)C(=O)NC[C@@H](c1cccnc1)N1CCOCC1
",1.6172,0.923572283085,2.7125858047804705
"O=C(c1cnc(-c2ccco2)s1)N1CCCC[C@@H]1c1[nH]c(-c2cccc(F)c2)c[nH+]1
",4.7188,0.493203657265,3.782513991769438
"CCOCC1CC[NH+](Cc2cn(C)nc2C(C)C)CC1
",1.3749,0.862491792088,3.9866306305562724
"CN(C)C(=O)Cc1ccccc1NC(=O)N(C)C[C@@H]1CCCO1
",1.96,0.907262546547,2.6681959688931918
"O=C(C[NH+]1CCC(c2c[nH]c3ccccc23)CC1)Nc1cc(Cl)ccc1Cl
",3.8757,0.589034271597,3.2128271452699737
"C[C@H](S[C@H](C)C(=O)N1CCNC1=O)c1c(F)cccc1F
",2.6993,0.925296430342,3.3582123212990713
"CCn1c(CCNC(=O)/C=C(/C)C(C)(C)C)nc2ccccc21
",3.7073,0.831550771354,2.4670936191276813
"Cc1nc(CNC(=O)c2cc(Cn3c(C)nc4ccccc43)on2)cs1
",3.07594,0.578729924974,2.418096566386737
"NC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O
",1.0153,0.668817338972,3.4011246894225104
"O=C(c1ncoc1-c1ccco1)N1CCOc2ccccc21
",2.9738,0.719749212714,2.5574168483110182
"Cc1noc(C)c1CCC(=O)N1CCC[C@@H]1c1cccc(F)c1
",3.72684,0.838688517179,2.6512710095736662
"C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCO2
",3.3477,0.707300299544,2.8375850474290067
"C[C@@H]1CN(CCCNC(=O)Nc2cccc(N3CCCC3=O)c2)C[C@@H](C)O1
",2.4342,0.7501738592489999,2.978274072768542
"CC[NH2+][C@@H](C)c1ccnc(Sc2n[nH]c(=O)n2C(C)C)c1
",1.3428,0.853057355691,4.114069503022615
"COc1ccc([C@H]2CCCCCN2C(=O)CCn2c(=O)oc3ccccc32)cc1
",4.1371,0.627487919338,2.6132031572757484
"C[C@@](O)(CNC(=O)c1ccco1)c1ccco1
",1.5101,0.8498500174889999,3.0764783066060684
"Cc1nn(C)c(NCCCc2cn[nH]c2C)c1[N+](=O)[O-]
",1.71294,0.479300714682,2.7010620890977317
"CCCc1n[nH]c(C(=O)Nc2ccc(Br)cc2C(=O)[O-])n1
",1.1355,0.848995885778,2.9191407026602865
"COC(=O)C[C@H](NC(=O)C(=O)Nc1ccc(C)cc1)c1cccs1
",2.41562,0.643180270845,2.5454403525213185
"O=C(Nc1c(F)cccc1F)N1CCN(c2nc3c(F)cccc3s2)CC1
",4.0677,0.6890449016590001,2.2737415462536053
"O=C1CCSC2=C1c1ccccc1C2
",2.6598,0.640650890886,2.8724085406639954
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1cnc(C)cn1
",1.20382,0.927247743226,3.229238999043836
"Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc4nc(C5CCC5)[nH]c4c3)[nH]c(=O)c2c1C
",5.0056400000000005,0.35456758956,3.1457294286999096
"C[C@@H](O)c1ccccc1N[C@H]1CC[NH2+]C1
",0.4875,0.6890181202660001,4.2049249813316765
"COc1ccc([C@H]2CCCN2C(=O)Nc2cccc(Cl)c2F)cc1
",4.8567,0.823021844946,2.412468680339241
"CS[C@H]1CC[C@@H](NC(=O)Cc2coc(-c3ccc(Cl)cc3)n2)C1
",3.9378,0.857004282497,3.2260524193688913
"CN(CC(C)(C)O)C(=O)c1cncc(Br)c1
",1.6869999999999998,0.927455252548,2.5441924313922883
"CCN(C)C(=O)N[C@@H]1C[C@](C)(OC)C1(C)C
",1.8513,0.8059501453740001,3.923537754866364
"Cc1cccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
",4.00934,0.456048204994,1.8526509440589043
"CO[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(C(C)C)on1
",1.8103,0.8331142063150001,3.31603601504576
"Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
",2.9107,0.616029472559,2.6658722545948432
"CN(C)c1cccc(C(=O)N2CCC([C@@H]3N=NC=C3CCc3ccccc3)CC2)c1
",4.9559,0.656822229564,3.2001192787238626
"CC[C@H]1CC[C@@H]([NH+]2CCN(Cc3cccnc3)CC2)C1
",1.3608,0.904393302583,4.280973386672119
"Cc1ccc(OC[C@@H](O)C[NH+](C)C2CCC(CO)CC2)cc1
",0.80052,0.709686937122,3.9267877743916495
"COc1ccc([C@H](C)NC(=O)[C@H]2CCO[C@@H]2C)cc1Br
",3.0599,0.904233150046,3.2983373218455405
"O=C(NC1(c2ccc(Br)cc2)CCC1)C1CCC1
",3.7446,0.87900607214,2.181074810607301
"CC[C@@](C)(NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]
",-1.5441,0.7001435554009999,3.856144962501346
"C[C@@H]1CC[C@@](C#N)([C@]2(O)CCCOC2)C1
",1.85788,0.7214604640469999,4.424256843060217
"O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[NH+]=c3ccc(F)cc3=C2C1
",-0.7075,0.813516927174,3.7117347436876567
"C1CC(C2CC[NH2+]CC2)CC[NH2+]1
",-1.0668,0.528633105827,5.606872146568864
"CCC(=O)CN1C(=O)c2ccccc2C1=O
",1.2617,0.7244467384209999,1.918344629194486
"Cc1nnc([C@H]2Cc3ccccc3CN2[C@@H]2CCC[C@H](C)C2)o1
",4.05612,0.807986469361,3.594669221356753
"C[NH2+]C[C@H](Cc1ccc(OC)c(F)c1)c1ccc(F)cc1
",2.4929,0.868581297554,3.153287760451919
"Cc1nc(C)c(CNC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)s1
",2.39814,0.7633132889319999,2.185927209584424
"CCOc1ccc(NC(=O)Cn2ccccc2=O)cc1S(=O)(=O)N(C)C
",1.136,0.787830646176,2.14693523160884
"CCc1ccccc1NC(=O)[C@@H](C)[NH+](C)CC[NH+]1CCCC1
",-0.2306,0.661050708508,4.896194970421425
"Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)c1nc(C)c(C)[nH]c1=O
",2.12286,0.878141776595,3.118787898838246
"C[C@]1(c2ccco2)NC(=O)N(C[C@H](O)COCc2ccccc2Cl)C1=O
",2.2777,0.722397210665,3.1981988558510546
"[NH3+]C[C@@H](C1CC1)[NH+]1CC2(CCCCC2)C1
",-0.1441,0.6702399161729999,5.391417282620656
"CCCn1c[nH+]cc1[C@H]1CC[NH2+]C[C@@H]1CC(C)C
",1.4252,0.830094206591,5.597049380490633
"N[C@@H](C[NH3+])c1cccc(OCC(=O)[O-])c1
",-1.943,0.626167140607,3.8098819683349068
"C[NH2+][C@H](CCC(C)C)[C@@H]1CCc2cccnc21
",2.1094,0.832340302783,4.1418094729908566
"OCCCC[NH+](Cc1c[nH]cn1)C1CC1
",-0.2705,0.5612967604029999,4.8020637389182665
"CC(C)[C@H](CC(=O)N1CCC(O)(C(F)(F)F)CC1)c1ccccc1
",3.7321,0.878965410255,3.0081846323058263
"CCc1nn(C)cc1CNC(=O)NNC(=O)[C@H]1CCCO1
",-0.0081,0.700353375085,3.1380710720555687
"COCCN1CCC[C@@](O)(CNCc2nc3ccccc3s2)C1=O
",1.3858,0.798416670421,3.000907112367571
"COC(=O)[C@@]1(F)CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)C1
",2.5571,0.800766519707,3.559620797890544
"Cc1nnc(CSCc2ccc3ccccc3c2)n1C1CC1
",4.50802,0.664261666352,2.299439703340603
"O=C(NCCc1ccccc1)N1CCN(C[C@H](O)C2CC2)CC1
",1.3272,0.8413368953370001,2.4876722145225627
"COc1ccc(OCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2cc(C)no2)cc1
",3.51432,0.669575736015,3.1359350254076173
"Cc1cc([C@@H](C)Nc2ncncc2N)c(C)o1
",2.44174,0.849242770815,3.057932991548787
"NS(=O)(=O)c1ccc(C(=O)NCC#Cc2ccccc2)o1
",0.7085,0.829188431636,2.4226292788415567
"COC(=O)c1cc(CNC(=O)c2cncc(Br)c2)oc1C
",2.46212,0.853849780928,2.273055291519702
"COC(=O)[C@H]1[NH+]=c2cc(C)ccc2=C1NC(=O)C[NH+]1CCC[C@H](C)C1
",-3.21038,0.519043264984,5.474528806586788
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+][C@@H](C)c1c(F)cccc1Cl
",4.124619999999998,0.8594644401360001,4.1706345241493565
"C[C@@H](NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1)c1ccc(-n2ccnc2)cc1
",1.3959,0.8811596824269999,4.208848392759712
"CCC[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CN(CC)CCO1
",2.7286,0.863570163995,4.0693231152330585
"C[C@@H]1C[NH2+]C[C@H](c2cc(F)cc(F)c2)O1
",0.988,0.7513587082590001,4.427760350613559
"Cc1ccc(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)cc1Cl
",3.07932,0.4679526554290001,2.3623212725571956
"N/C(CN1CCN(c2ccccc2)CC1)=N\OCc1ccc([N+](=O)[O-])cc1
",2.2058,0.348758946858,2.2376851334356544
"Cc1nc(-c2ccc(OC(=O)c3ccc4nccn4c3)cc2)no1
",2.9119200000000003,0.422599121611,2.372186210583425
"COc1cccc(-c2noc(N3CCS[C@@H](C)[C@@H]3C)n2)c1
",3.0754,0.8579453944600001,3.495783819274779
"Brc1ccc(OC2CC[NH2+]CC2)nc1
",0.9487,0.8698598493109999,3.7781631372868847
"Cc1nn(C)c2c1nc(N)n2C[C@H]1CC[NH+](C(C)C)C1
",-0.02638,0.852322156108,4.88977319703125
"O=C(CCNC(=O)C1CCCCC1)Nc1cc(-c2ccccc2)ns1
",3.8352,0.799313937982,2.240543333120794
"CCCC(CCC)S(=O)(=O)Cc1nc2ccccc2s1
",4.1799,0.740211619944,2.5284723887980305
"COc1cc(OC)cc(N2CC[C@H](N(C)Cc3[nH+]ccn3C)C2)c1
",1.5671,0.8131887025669999,3.7772107617872037
"O=C(Nc1nnn[n-]1)c1ccn(-c2ccc(Cl)c(Cl)c2)n1
",1.5736,0.792358751759,3.367963620432169
"O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(F)c1
",0.3144,0.854993548725,1.9710149812603657
"C[C@@]1(CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@@H]3C2)NC(=O)NC1=O
",3.0291,0.5938621308209999,3.542036186501379
"O=C(NCC1CC1)[C@@H]1CCCN(Cc2cc(=O)n3c(-c4ccccc4)csc3[nH+]2)C1
",2.5803,0.6610659553880001,3.647054026734473
"C[C@@H]1C[C@@H](C)C[NH+](CC(=O)NC2(C#N)CCCCC2)C1
",0.8898799999999999,0.817646117156,4.598613082146136
"Cc1ccc(-c2nc(CNC(=O)NCc3sccc3C)co2)cc1
",4.0193400000000015,0.710082879853,2.339388656832828
"Cc1ccc(-c2ncco2)cc1NC(=O)NCC(=O)NCc1ccco1
",2.68092,0.6278041739469999,2.3518602586944315
"O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)Nc1ccc(F)cc1
",3.4149,0.72659473734,2.035493445507617
"Cc1ccc(NC(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)nc1
",2.63682,0.783747064483,2.4630101372755444
"Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2C)cc1
",4.2575400000000005,0.534889556867,2.262207778664082
"C[C@@H]1CN(c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)c[nH+]2)CCO1
",1.1198,0.7971180357590001,3.4959525092808565
"C#Cc1cc(F)c(NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1
",4.1887,0.587848552852,3.4110402217675397
"Cn1c(=O)oc2cc(NC(=O)Cc3cccc(F)c3F)ccc21
",2.5909,0.805035615687,2.205885446050756
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)Sc1nnc(-c2ccccc2F)o1
",0.8786,0.673904845539,3.9732586881531584
"COc1ccc(C(=O)C2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3)CC2)cc1
",2.935,0.7577856601559999,2.350288255104749
"C/C=C/C=N/N=C(/N)c1ccccc1
",1.9538,0.441096200954,2.6765378933844453
"N#C[C@@H]1CCCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
",3.12628,0.6211399789159999,2.8453601421652106
"c1ccc(-c2ccccc2[C@H]2CCCC[NH2+]2)cc1
",3.142,0.8162668505089999,3.3020210610138374
"O=C1/C(=C\c2ccccc2Cl)SC(=S)N1c1ccccc1
",4.7458,0.559153981967,1.9777313127398608
"C=CCc1cc(C[NH+]2CC[C@H](Oc3cccnc3)C2)cc(OC)c1O
",1.7605,0.759351911596,4.281609511942328
"CCn1nnnc1-c1cccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1
",2.0011,0.934939300302,3.0834941340543485
"O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1c(F)cccc1F
",4.0304,0.410446434445,2.4807123326113985
"Cc1cnc(NC(=O)c2ccc(-c3cccs3)nc2C)s1
",4.13574,0.759945670253,2.3033974665860164
"COc1ccc(Cl)c(S(=O)(=O)/N=C(\[O-])c2cc(C)sc2C)c1
",2.52274,0.6201196764970001,2.9088167079038367
"Fc1cc2cn[nH]c2cc1Br
",2.4645,0.717361017593,2.448611750689288
"CN(c1ccc(Br)cn1)S(=O)(=O)c1ccccc1
",2.6692,0.867423576662,2.029572964453452
"CC(C)c1nn(C)cc1C[NH+]1CC[C@@H]1c1ccc(Cl)cc1
",2.7268,0.917169026184,4.265098343394727
"CC(C)[C@@H](SCC(=O)C(C)(C)C)C(=O)Nc1ccc(C#N)cc1
",3.86978,0.830674084568,2.9420842058099663
"CN(C)c1ccc(C[NH+](C)Cn2nc(-c3cccs3)oc2=O)cc1
",1.3032,0.740020484231,3.7447130242306437
"CC[C@@H](c1ncc([N+](=O)[O-])cc1Br)[C@@H](C)[NH2+]C
",1.8276,0.6705137027660001,4.381449857606243
"Cc1n[nH]c2cc(NC(=O)CNC(=O)OCC(F)(F)F)ccc12
",2.09832,0.8029773604770001,2.471421091655152
"Cc1cccc(OCCC(=O)Nc2cccnc2)c1C
",3.10604,0.8963205771770001,1.8267287508570256
"Cc1cncc(C(=O)Nc2cccc([S@@](C)=O)c2)c1
",2.3797200000000003,0.935041201307,2.682461448406139
"Cc1noc(C)c1Cc1nn2c(-c3cnn(C)c3)nnc2s1
",1.78194,0.5766810110499999,2.9029651154285148
"CCc1nn(C)cc1NC(=O)[C@H]1C[C@@H]1C(=O)OC
",0.7301,0.814269382472,3.3988128304860155
"Cc1cccc(N(C)C[C@@H]2CCC(C)(C)[C@@H]2O)c1
",3.22832,0.872331245532,3.3075355934373505
"Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@]4(CC[NH2+]C4)C3)c2)n1
",1.67864,0.912347019516,4.05676314724613
"C[C@@H]1C[C@@H](N2CCN(C[C@H](O)C(C)(C)C)CC2)C(=O)O1
",0.715,0.787244628865,3.5825655269737444
"CCOC(=O)C1CCN(c2ncnc(Nc3ccccn3)c2[N+](=O)[O-])CC1
",2.3029,0.462600316726,2.4156178699299304
"Cc1cc(C)cc(Oc2ccc(N[C@H](C)C(=O)NC(N)=O)cc2)c1
",3.09104,0.776690847306,2.490716294489797
"C[NH2+][C@@H]1CC[C@@H]([C@@H]2CCOC3(CCC3)C2)C1
",1.6976,0.764859771086,5.246694811852229
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2ccsc2)cc1
",2.8194,0.7826216985009999,2.438111994312361
"CCCCC[NH+](C)C[C@@H](N)c1ccc(C)cc1C
",2.00814,0.71514231722,4.016769502385545
"CC(C)C[C@@H](C)[NH+](C)Cc1cc(F)cc(C#CC[NH3+])c1
",0.8684,0.7609209059250001,4.90790932756738
"Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(C(=O)NCc3ccco3)c2)c1
",3.92402,0.631012646071,2.3847279232743297
"CCOc1cc(C(=O)[O-])cc(I)c1OCC
",1.4521,0.772313832422,2.6907402463680103
"Cn1nccc1CNC(=O)N1CCN(C(=O)c2cccs2)CC1
",1.1492,0.927497470587,2.3127034093374697
"O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)N1CCC[C@H](O)C1
",-2.1179,0.654206260092,4.945505383811937
"CC(=O)N[C@@H](c1ccccn1)C1CCN(C(=O)CCc2ccccc2)CC1
",3.1302,0.844063610396,2.6442124647100425
"CCNS(=O)(=O)c1ccc(/C=C/C(=O)N(CC)C2CCCC2)cc1
",2.7891,0.764419202534,2.282332229937205
"O[C@H]([C@H]1CCc2cccnc21)C1(c2ccccc2)CCC1
",3.5942,0.907766842395,3.3669023060339214
"COc1cc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2Br)ccc1O
",3.96264,0.507034283597,2.42435559997287
"Cn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O
",3.0914,0.637196103501,2.1761493618250043
"FC(F)(F)c1cc(Cl)nc(N2CCCCC2)c1
",3.7441,0.697695735825,2.2015038977161705
"O=C1/C(=N\c2ccccc2F)c2ccccc2N1CN1CCc2ccccc2C1
",4.3089,0.645754623035,2.3987246500280133
"C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccc2c(c1)OCCO2
",1.8451,0.500320569771,2.8464031057920494
"COC[C@](C)(NC(=O)c1ccc([S@@](=O)C(C)C)cc1)c1ccccc1
",3.4942,0.80478388491,3.260302739367078
"COc1cccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c1
",3.611,0.5658085737899999,2.7244252360602186
"COc1ccc(Nc2ncc3c(n2)CC[NH+](CC(C)C)C3)cc1
",1.8258,0.890107538632,3.7654498369001854
"CC[C@H](O)[C@H](C)Cc1nc(C)c(C)s1
",2.7094400000000003,0.830060043547,3.4064376660316285
"O=C(NCCNc1ncccn1)NC[C@H]1CCCO1
",0.3667,0.6609716355799999,2.693555585872448
"O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1ccc(F)c(F)c1
",0.4468,0.896388450783,4.430930456578231
"CSCC(=O)NNC(=O)c1ccc(-c2ccc(C)cc2)cc1F
",2.92512,0.839137923636,1.997468378743065
"C[C@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1ccc(Br)cc1
",2.6255,0.908859586426,4.095854390786321
"CCOCC(=O)N(C)CCCNC(C)=O
",0.0075,0.627163731762,2.127367349573147
"C[C@@H]1CN(C(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)C[C@@H](C)O1
",0.5558,0.840590324714,3.9288000833166654
"CN(Cc1nccn1Cc1ccccc1)C(=O)CCC1CCCCC1
",4.2503,0.725587767735,2.165076104459045
"CN1CCCc2cc([C@H](CNC(=O)C(=O)NCC(F)(F)F)N3CC[NH+](C)CC3)ccc21
",-0.2649,0.5686979193680001,3.9153475616416133
"CCc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
",3.0655,0.479368577871,2.0041100990528964
"CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
",3.5812,0.791558694136,3.085920983067025
"CN1CCO[C@H](COC(=O)c2cc(N)c(Cl)c(Cl)c2)C1
",2.063,0.685403303029,2.9478294956814253
"COCCCN(C)C(=O)N[C@@H]1CCc2c(Br)cccc21
",3.1143,0.825639391929,2.873129855321785
"CCOc1cccc2cc(C(=O)Nc3nc4ccc(OC)cc4s3)oc12
",4.7021,0.528050138077,2.17314148946366
"CCn1nc(C)c(NC(=O)N(C)Cc2ccc(Cl)c(F)c2)c1C
",3.97624,0.8845697599369999,2.2768591278125427
"O=C([O-])c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCSCC1
",1.5432,0.8338526517579999,2.623182281876728
"O=C(/C=C/c1ccco1)Nc1ccc2nc(N3CCOCC3)sc2c1
",3.3778,0.712832823503,2.3685208827462905
"CC1=C[C@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@@H]12
",3.3361,0.158743763536,4.233921378241005
"CCCn1c([O-])c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc21
",1.4681,0.4865647008,2.6531516972423606
"CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(CCO)Cc1ccccc1
",1.9809,0.899850328995,2.6511190468695047
"O=C(NC[C@@H](O)COc1ccc(F)cc1)NC[C@H]1Cc2ccccc2O1
",1.8683,0.7087994967360001,2.867047842152424
"CC1=CC2=NC(=O)C[C@@](C)(C(=O)[O-])N2C=C1
",-0.4006,0.62353368357,4.269349578468049
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)N[C@H]1CCc2ccccc21
",2.6797,0.8848335992749999,3.0100531248697067
"O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)CO)C[C@H]12
",0.6797,0.7686985679330001,3.0205617190421634
"C[S@@](=O)c1ccc(CNC(=O)CNC(=O)C(C)(C)C)cc1
",1.2025,0.868442385423,2.7174414715713078
"O=C(Cc1ccccc1Cl)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
",4.0815,0.813703469156,2.168800050906848
"COC(=O)c1ccc(Oc2ncnc(N3CCC[C@H](C)C3)c2[N+](=O)[O-])cc1
",3.2,0.440526557826,2.762178425469932
"O=S1(=O)CC[C@H](N2CCN(c3nc(-c4ccncc4)nc4c3CCC4)CC2)C1
",1.3364,0.778943772763,3.057535756294968
"COC(=O)c1cccc(C(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1
",4.039,0.318771908169,3.0088687017345688
"CCc1cccc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c1
",3.6421,0.829695452385,2.097393280190664
"CCC1CCC(C[NH3+])([C@@](C)(O)c2ccc(Cl)cc2)CC1
",3.3760000000000003,0.862090695951,3.6853159292478592
"CCCCC(=O)Nc1cc2c(cc1N1CCC(C)CC1)n(C)c(=O)c(=O)n2C
",2.6022,0.799438926701,2.4549050471601657
"O=C(CCCc1nc(-c2cnccn2)no1)c1ccc(Cl)cc1
",3.3856,0.632414469401,2.227344595017461
"Cn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4cccc(Cl)c4)C3)ccc21
",3.5488,0.636889158853,2.6915249769607157
"COC(=O)c1sc(NC(=O)CCc2cccnc2)nc1C1CC1
",2.7734,0.818479668667,2.3367045067016448
"Cc1noc(C)c1COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
",2.30874,0.723733848641,2.226659786238539
"CSc1ccc(CNC(=O)C2CCN(c3c(NC(C)=O)c(C)nn3-c3ccccc3)CC2)cc1
",4.39382,0.472513786345,2.4158350178790045
"CCn1c(SCC(N)=O)nnc1[C@H](C)Oc1cccc(Cl)c1
",2.6688,0.780266780023,2.6958970460128
"c1ccc2c(c1)CCSC[C@H]2[NH2+]CCCOC[C@@H]1CCOC1
",2.0236,0.784046519558,4.205293346239156
"CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1
",3.4425,0.671344740694,2.7642246371529846
"Cc1cc(C)c2c(c1)OCC[C@@H]2N[C@@H](C)C(=O)N1CCCCC1
",3.11764,0.919290193783,3.193557368266148
"Cc1noc(C)c1CC(=O)N1CCc2nc(NC(=O)c3ccccn3)sc2C1
",2.52264,0.724818943674,2.555610236970356
"Cc1cccc(NC(=O)[C@H]2CCCN(c3cc(-n4nc(C)cc4C)ncn3)C2)n1
",2.83766,0.730496915593,2.951305341838175
"C[C@@H](c1ccncn1)N(C)Cc1nc(-c2ccc(Cl)cc2)no1
",3.373,0.7008091316060001,2.8466211655715146
"NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1
",1.215,0.878959459608,2.4104007578525213
"COc1ccc2c(c1)C[C@H](C(=O)NCc1cc3cc(OC)ccc3[nH]1)CO2
",3.0526,0.719587796592,2.770686429207084
"CCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCCc1cccs1
",2.4123,0.594376779764,3.1132410402560216
"CC1(C)Oc2ccc(NC(=O)c3n[nH]c([O-])n3)cc2O1
",0.6379,0.846368559761,3.1209023338529747
"CCOC(=O)[C@H](C)N(C)c1nc(C(C)C)ns1
",2.0493,0.759079010697,3.309108114298376
"C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCCO
",1.7039,0.5545490194179999,2.7959105229609817
"O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1
",2.5605,0.867429760725,2.581601896526328
"CC[C@H](O)[C@H]1CCCS(=O)(=O)C1
",0.5821,0.709320344278,3.511258491019678
"CN(CC(=O)N/N=C\c1ccccc1Cl)S(=O)(=O)c1ccc2ccccc2c1
",3.264,0.487226529684,2.152781059755167
"CC1(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)COC1
",2.1484,0.528837166676,2.7382439019003133
"CN(CCc1cccs1)C(=O)NCC1(c2ccc(F)cc2F)CC1
",3.942,0.8122512134190001,2.5553928499142438
"Cc1ccc(C2=C[C@H]([C@H]3NN[C@H](SCC(=O)Nc4cccc(C(F)(F)F)c4)N3N)N=N2)cc1
",3.45422,0.464937434303,4.271482919246763
"Cc1sc(NC(=O)c2ccn(COc3ccccc3F)n2)c(C(N)=O)c1C
",3.0882400000000003,0.6693971521459999,2.417024423376484
"NC(=S)N/N=C/c1cc2ccccc2cc1O
",1.7125,0.43112850607,2.266641581840556
"Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cc[nH]n3)cc2)C1
",2.5453,0.720848994955,3.145885245775132
"Cc1nc(CN(C)C(=O)[C@H]2CCCCC[C@H]2[NH3+])n[nH]1
",0.26232,0.787504826497,3.97844934556016
"Cc1cc(C[NH+](C)CC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)no1
",1.87072,0.881454125405,3.939591180607652
"Cc1noc(C)c1[C@@H](C)C(=O)Oc1ccc2cn[nH]c2c1
",2.87684,0.586220356946,3.0664934970881657
"O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
",3.2841,0.586951337681,2.7954444339742928
"C[C@H]1C[C@H](C)C[NH+](CC[C@@H]2CCC[C@]2([NH3+])CO)C1
",-0.2896,0.658203811267,5.9775378935340955
"COc1ccccc1OC1CN(c2cc(C)c3ccc(F)cc3n2)C1
",3.95852,0.6964194390790001,2.18168590573244
"COc1cc(C)ccc1N/C=C1\C(=O)N(c2ccccc2)N=C1C
",3.72212,0.848490158753,2.1879687768406963
"CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N2CCC[C@@H]2c2nccs2)CC1
",4.1635,0.6975297282780001,2.956555202820565
"C[C@H]1CCC[C@@H](C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C1
",2.3358,0.946265876528,3.0906442321714724
"CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H](Sc2nccc(C)n2)C1
",1.31482,0.663299811939,4.4422845233165
"CCCc1cc(N)nc([C@H]2CSCCO2)n1
",1.8158,0.877425965873,3.6311508773713683
"O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)c1ccno1
",-1.2981,0.739229074562,3.872868126837012
"N/C(CN(C[C@H]1Cc2ccccc2S1)C1CCCC1)=N\O
",2.6944,0.378254999849,3.3512478262821714
"CC(C)[C@@H]1C[C@@H](Nn2cccc2)CCO1
",2.2352,0.82615421396,3.867436251456902
"Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2CC(=O)[O-]
",-1.4723,0.751757135219,2.9605099902258503
"O=C(/C=C/c1ccco1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
",2.5702,0.774888581948,3.0815253613757108
"COC(=O)/C=C/SC(C)(C)C
",2.2048,0.475341720015,3.0729822044290973
"CNC(=O)c1cccc(N[C@H](CO)c2ccc(Cl)c(F)c2)n1
",2.3792,0.7900142791570001,2.785944713099811
"N#Cc1ccc(OCc2csc(-c3ccc(C(N)=O)cc3)n2)cc1F
",3.4987800000000004,0.7430465168449999,2.2035218753965786
"CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
",3.2342,0.571362108571,2.6847741108422163
"C[C@H](CS(C)(=O)=O)N(C(=O)c1cnc(Cc2ccc(F)cc2)s1)C1CC1
",2.9107,0.715604219847,3.1741683133624337
"Cc1ccc(-c2noc(CCC(=O)[O-])n2)cc1C
",1.03594,0.814597416481,2.509699425991915
"Cc1cccc(CSc2cccc3cccnc23)c1
",4.83552,0.601231157906,1.8882983940739668
"Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1
",2.67792,0.7593488423899999,2.9301575603830194
"Cc1ccncc1NC(=O)NCCc1ccc(Cl)cc1
",3.40762,0.887905241236,1.8337198439744335
"CC(=O)N1CCc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc21
",3.1557,0.512918553866,2.212406728662817
"O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2ccccc2O1
",3.6476,0.8952501950149999,2.385124442994453
"C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)N[C@@H]2C=C[C@H](CO)C2)C1
",1.2376,0.585140258402,4.771214418544302
"CC[C@@H](C)NC(=O)Nc1ccc(C(=O)OC)cc1
",2.3932,0.806488266654,2.0680117465188097
"CN(C(=O)c1occc1Br)[C@H](c1ccc(F)cc1)C1CC1
",4.4045,0.782193793731,3.112536611775932
"N#Cc1ccsc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",3.4336800000000003,0.679197687395,2.172599711475353
"C[C@@H]1CCc2c(sc(N3CCCC3=O)c2C#N)C1
",2.87138,0.773012257079,3.1642270941963417
"CCc1ccccc1C[NH+]1CCC2(CCC(=O)N(C[C@H](C)O)C2)CC1
",1.4173,0.856471993036,4.552913065989356
"CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC[C@@H](C(=O)NN)C3)C2=O)cc1
",-0.998,0.28366188882800003,4.297589688204382
"COc1ccc(-c2noc(-c3nnn(-c4ccc(C(C)C)cc4)c3C)n2)cc1
",4.42472,0.491501354277,2.2482550446626632
"Cc1cccc(N2CC[NH+](Cc3cccc(F)c3)CC2)c1C
",2.34764,0.914933101205,3.2140090714724705
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1
",1.7380000000000002,0.646813418982,4.434445850927992
"CC[C@@H]1C[NH2+]C(C)(C)CN1Cc1cccnc1OC
",1.0264,0.8951226323639999,3.9232753816427146
"CC(C)N1CC[C@H](Nc2ccc(F)c(C(=O)N(C)C)c2)C1=O
",1.9487,0.930032689703,2.849601395511593
"COCCCN1C(=O)c2ccccc2N[C@@]1(C)c1cccc(OC)c1
",3.4723,0.800438701402,2.8124821510830014
"C[C@H](SCc1cccc2ccccc12)C(=O)Nc1sccc1C(N)=O
",4.2606,0.653196010684,2.652102736131754
"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(C(=O)c1ccccc1-n1cccn1)CC2
",0.0753,0.7700754924600001,3.8830637351868713
"Cc1cc2ccccc2c[n+]1CCCc1ccccc1
",4.06852,0.6010523774459999,2.2173225750524552
"CC(C)[NH+](C)CCCCn1c([C@H](C)Cl)nc2cnccc21
",2.4344,0.6295055102839999,4.201538832537378
"CCN(CC)C(=O)Nc1ccccc1[C@@H](C)[NH3+]
",1.8632,0.828657244866,3.0477890507532264
"O=C(NCc1nnc2n1CCCCC2)N(Cc1ccccc1)C[C@@H]1CCCO1
",2.8953,0.8257168419099999,2.8505085766570915
"Cc1csc(NC(=O)CSCC(=O)Nc2ccccc2)n1
",2.76192,0.8532589192129999,1.9114728512014008
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
",3.2503,0.492254240563,2.25132072957077
"C=C(C)CN(CC)C(=O)CN1CCN(C(=O)C[NH+](C)C)CC1
",-1.3003,0.628129579842,3.2325210103810207
"COc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)Cc3ccncc3)C2)c1
",3.4959,0.654210861401,2.8115998476442035
"Cc1cc(C)cc(CCNC(=O)C(=O)Nc2ccc3ccn(C)c3c2)c1
",3.09254,0.702306986371,2.2374606801907437
"C[NH+]1[C@H]2CC[C@@H]1CN(S(=O)(=O)N1CC[NH2+]CC1)CC2
",-3.1384,0.584382161815,6.536976822667383
"C/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1O
",1.6468,0.588890897553,2.2219259602266033
"C[C@H](c1ccccn1)[NH+](C)CCC(=O)N1CCN(c2ncccn2)CC1
",0.1862,0.821350877572,3.779237995998578
"O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc(Cl)cc1Cl
",5.0463,0.588906780516,1.9965035524523425
"O=C1CCCN1C[C@H](NC(=O)N1CCC[C@@H]2CCC[C@@H]21)c1ccccc1
",3.3242,0.884474001183,3.240228748711286
"C=CCSC1=C(C#N)[C@H](c2ccco2)C(C(=O)Nc2ccccc2)=C(C)N1
",4.53348,0.691418784733,3.0677682934966413
"CCN1CC[NH+]([C@@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2[O-])CC1
",1.24512,0.676963735725,4.454015512565972
"CCCC(=O)N1CCC(C(=O)NC[C@@H](O)c2ccccc2Cl)CC1
",2.5283,0.824827126853,2.501101661361732
"COc1ccc(-c2noc(C[NH+]3CCCNCC3)n2)cc1F
",0.2625,0.86865306108,3.9312353223368848
"CCC[NH+]1CCC[C@H](CC(=O)[O-])C1
",-1.1687,0.632008752593,5.703884564236051
"C[C@H](CC(=O)Nc1cccnc1Cl)[NH2+][C@@H]1C=CCCC1
",2.1242,0.647906746811,4.111827816096397
"CC[NH2+][C@H](Cc1ncccc1C)c1ccccc1C
",2.56554,0.8720708352009999,3.460757142649004
"CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(Br)cc1
",3.7099,0.588562806734,2.080868354269816
"C[C@@H](C#N)NC(=O)c1nc(C2CC2)n2ccccc12
",1.85358,0.914265017392,3.0808152945599856
"COc1ccc(-c2nc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cs2)cc1OC
",3.6979,0.4022433465199999,2.237062334111912
"O=C(COc1cccc(-c2noc(-c3ccc(Cl)cc3)n2)c1)NCc1ccccc1
",4.7522,0.446669110036,1.9530194872836442
"N#C[C@@H](Sc1ccccc1Cl)C(F)(F)F
",3.88658,0.720646390942,3.319604266646353
"Cc1cnc2c(c1)nc([C@H](C)Cl)n2[C@H](C)c1ccc(C)o1
",4.5502400000000005,0.637363404028,3.5134971879750445
"CN(C)c1ccc(CNC(=O)N2CCN(C)c3ccccc3C2)c[nH+]1
",1.7283,0.932882652555,3.1782482025905088
"CCC(=O)Nc1ccc(C)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1
",3.50012,0.664805443174,2.4500246990930505
"CC[C@@H](NC[C@@H]1C[NH+]2CCN1CC2)c1ccc2c(c1)OCCO2
",0.0812,0.8284511850749999,5.04457510278575
"CCOc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1
",3.7863,0.8843274522399999,2.51724931309972
"Cc1cnc2c(S(=O)(=O)N3CCc4c(ncn4C4CC4)C3)cccc2c1
",2.82162,0.7080906678409999,2.720476682810854
"COC(=O)c1cnc(-c2ccccc2)nc1Cl
",2.5836,0.604014340862,1.8876723510713247
"C[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)NC(N)=O
",3.1114,0.678984873177,2.672425078823484
"CC(C)Cc1ccc(CNc2cnn(-c3ncccn3)c2)cc1
",3.4729,0.7408418049750001,2.2722970634445563
"Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(F)(F)F)cc1
",1.76732,0.8437307986939999,2.539651866176703
"CCOc1ccc(C(=O)NNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1Br
",4.3831,0.5816487490869999,2.507289739618088
"COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1c(C)cccc1C(C)C
",4.82702,0.540553107629,2.729723547996139
"CCc1ccc([C@H]2CCCCCN2C(=O)c2ccc(C)nc2)o1
",4.3029199999999985,0.8134273570880001,2.7548945921449413
"O=C(OCc1ccccc1F)[C@H]1CCCN1S(=O)(=O)c1ccccc1
",2.7222,0.762801343162,2.388452465275849
"COc1ccc(CC[NH2+]Cc2ccccc2Cl)cc1
",2.6547,0.803804614032,2.676943488979063
"Cc1cccc(C(=O)N2CCc3cc(F)ccc3C2)n1
",2.72762,0.7940226929340001,2.055020248832733
"O=C(Nc1cccc(Oc2ccccn2)c1)c1cn[nH]n1
",2.2443,0.766474403696,2.243195729613312
"Cn1c(=O)c2c(nc(Cl)n2CCS(=O)(=O)c2ccccc2)n(C)c1=O
",0.561,0.626071379423,2.4559417339142002
"CC(C)CC[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",3.7579,0.8089954387520001,2.527391065258426
"Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)c1
",2.21272,0.9174663105,1.8559696142037865
"O=C([O-])C[C@@H](NC(=O)c1ccco1)c1ccc(OC2CCCC2)cc1
",2.2121,0.835089412345,2.9679773840190773
"C[C@H](CCc1ccccc1)NC(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1
",3.1124,0.829143683082,2.6892096883062706
"O=C(CNC(=O)c1cccc(Br)c1)OCc1ccccc1
",2.9223,0.838336402529,1.6516474665860132
"COCCNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O
",3.45022,0.5370484783120001,2.636475857887918
"COc1cc(OC)cc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)c1
",2.0793,0.927060265556,2.8815682755082013
"CC[NH2+]Cc1cncc(N(C)C2CCC(C)CC2)n1
",1.5748,0.884894582301,3.5616874050629788
"COCc1cc(=O)n(CC(=O)NC2CCCCC2)c(N2CCOCC2)n1
",0.6752,0.812975053792,2.442273797155968
"COCC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cc(F)ccc1C)C2
",0.8998200000000001,0.907560867023,5.0521478888030895
"O=C(Cc1cccc(F)c1)Nc1cccc(C[NH+]2CCCCC2)c1
",2.5757,0.8673952012200001,3.057638078715293
"CCOc1ccccc1N1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",2.7073,0.799164780476,2.951831287196951
"CCCNC(=O)c1cccc(N[C@@H]2CSCCC2(C)C)c1
",3.77,0.844082531602,3.0182197030855566
"C/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
",3.8458,0.478919402044,3.629906668024553
"CC[C@@H]([NH3+])Cc1cccc(OC)c1OCc1nc(C)cs1
",2.60212,0.8527537449439999,3.324008490569259
"C=CCS(=O)(=O)/N=C(\[O-])C[C@@H](C)c1cccc(C(F)(F)F)c1
",2.4736,0.4554534530080001,3.7094503007851607
"CNC(=O)Cn1ccc2ccc(NC(=O)NCc3nncn3C3CC3)cc21
",1.6354,0.62087085439,2.6088921956042554
"CC[C@@H](C#N)NC(=O)c1cnn(-c2ccccc2)c1
",1.90428,0.910954064496,2.688718681110544
"O=C(NCc1ccc([N+]2=CCCC2)cc1)C(=O)Nc1ccccc1
",2.4501,0.670536260735,2.6192134633306767
"COCc1ccc(CN2CC[NH2+][C@@H](C)C2)cc1
",0.6005,0.8434140903640001,3.4866892759938235
"Cc1cc(CN(C)CC(C)(C)S(C)(=O)=O)c(C)n1Cc1ccco1
",3.00124,0.760590117349,2.8761782366823265
"CCOC[C@@H]1CCCN(C(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)C1
",2.5792,0.7659242365819999,2.9374184433467896
"CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCC(C)CC3)cc2)CC1
",1.3485,0.8422370796269999,3.0878627202328914
"CCCNC(=O)c1ccc(NC[C@H]2CCO[C@@H]2c2ccccc2)nc1
",3.4111,0.794940944677,3.0183529524059747
"Cc1ccc2sc(NC(=O)Cc3ccc(F)cc3)nc2c1C
",4.23344,0.754161501203,1.957272488700406
"CC1=C(C#N)[C@H](NC(=O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)N(Cc2cccs2)[C@@H]1C
",1.79758,0.493261217652,4.6327178000934754
"CC(=O)N(C)C1CCN([C@H](C)C(=O)NC(=O)NC2CCCC2)CC1
",1.086,0.81443774147,2.7351533574268583
"O=C(OCCN1CCCC1=O)c1cc2c(s1)-c1ccccc1OC2
",3.0867,0.7908967560310001,2.483044452341668
"CC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3F)c2C)c1
",2.81922,0.6203584150670001,2.1080033830596867
"COc1ccc2c(c1)C[C@H](C(=O)NCc1csc(-c3ccccc3)n1)CO2
",3.6862,0.713329017253,2.6312599967301167
"Cc1ccc(C[NH+]2CCC(C(=O)[O-])(n3ccc(C(C)(C)C)n3)CC2)o1
",0.40612,0.889447836795,4.330378326477646
"C[C@@H](OC(=O)c1cccn1C)C(=O)N[C@H]1CCCc2ccccc21
",2.7642,0.8740715412860001,2.930266079755704
"CC(C)Oc1ccccc1NC(=O)Cc1csc(-c2ccoc2)n1
",4.3715,0.69170326977,2.2954040414482115
"O=C(CCNC(=O)N[C@H]1CC=CCC1)Nc1ccc(Br)cc1
",3.1856,0.690615784507,2.6271868676665555
"CCc1cc(NCc2ccnc(OC3CCC3)c2)n2ncnc2n1
",2.6251,0.748513770423,2.7282835732207875
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
",4.56102,0.422419978467,2.21247759591952
"COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc(C)c5)nc4nc3C2)c(OC)c1
",4.65492,0.370298227392,3.173556262066467
"COC(=O)Nc1cccc(NC(=O)[C@@H](C)CCc2ccccc2F)c1
",4.2114,0.791910266754,2.4278409005025954
"O=C(CSCc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",3.0291,0.733794145476,2.6384993346190857
"Oc1c(F)cc(CN2CCO[C@H](c3ccccc3Br)C2)cc1F
",4.0064,0.837670715991,2.8655413054316536
"NC(=O)NC[C@H]1CCCCN1C(=O)c1cc(F)c(Cl)cc1Cl
",2.7955,0.81941842148,2.725151812721501
"N#C/C(=C\c1cccc(C#N)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",3.79926,0.683747990798,2.725577181771353
"C[C@H](Cl)c1nc2cnccc2n1CCOC1CCCCC1
",4.0804,0.7524121841060001,2.9468879271648944
"COc1ccc(C(=O)NCCSC2=c3ccccc3=[NH+][C@@H]2c2ccc(F)cc2)cc1
",1.5608,0.574864129533,3.3904211354877885
"C[NH+](CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(F)cc1F
",1.0246,0.830351535033,3.4474258130548314
"Cc1c(CC(=O)N2CC(O)C2)c2c(n1CCc1ccccc1)CCCC2=O
",2.30382,0.884658778915,2.5145895245910594
"Cc1ccccc1[C@H]([NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1)C(C)C
",2.66412,0.839418413372,3.611962825317836
"COc1ccc(C(=O)Nc2nc3c(s2)CCCCCC3)c(OC)c1OC
",4.0802,0.81982163487,2.2404436266777985
"CNC(=O)CN1CCC([NH2+]Cc2cccc3ccccc23)CC1
",1.1136,0.880246810279,2.9326201403676335
"Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1=O
",2.05948,0.926112459589,2.4287943375117003
"O=C(CCc1c[nH]c2ccccc12)Nc1nc2c(s1)COCC2
",3.2684,0.759867849211,2.45852913948967
"Cc1cc(C(=O)N2CC[C@]3(CCCN(CC4CC4)C3=O)C2)no1
",1.84772,0.858729372801,3.5144349088953906
"CO[C@@H](CNC(=O)/C=C/c1csc(C)n1)c1cccc(Cl)c1
",3.62202,0.798494862097,2.9578951625974312
"Cc1cccc(OCC(=O)Nc2scnc2C)c1
",2.7774400000000004,0.916000618018,2.1080905391140874
"O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
",3.7852,0.825516355545,2.2593114499531435
"O=C(CSCC(F)(F)F)N1CCN(C(=O)c2cccnc2)CC1
",1.6615,0.8382135622779999,2.32020924412768
"C[C@]1(CNC(=O)NC2CCC(C(=O)[O-])CC2)CCCO1
",0.1634,0.78863066933,3.545837822354752
"Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1nc(C(C)C)no1
",2.45222,0.806775765988,2.2593684683256825
"CCCCSC(=O)Nc1ccc(Br)cc1
",4.5143,0.789453109405,2.0984682836390824
"CCOc1c(Cl)cc(Cl)cc1C(=O)NC1=NN(c2ccccc2)C(=O)C1
",3.8723,0.831214038033,2.4137696369873702
"Cc1nc(CNC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)s1
",3.09884,0.7924394224,3.842345961163844
"Cc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)no1
",4.94142,0.59552167723,2.2664136136598843
"O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccccc1Br
",4.9766,0.55534709258,2.0257155722276305
"O=C(NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(F)cc1)c1cccc(Cl)c1
",3.8191,0.598220492131,2.555605454919899
"COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2c1
",4.34052,0.387846420287,2.386863766268036
"CSc1ccc2cc(C[NH+](C)Cc3ccno3)c(=O)[nH]c2c1
",1.4529,0.7065702718160001,4.063065988545676
"CN(Cc1ccccc1)C(=O)CN/C(N)=[NH+]/C[C@@H]1CCCO1
",-1.1911,0.480615378785,3.4303319226116096
"N/C(=N/OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1
",2.7287,0.294206833594,2.3386067318765833
"O=C(Nc1ccccc1I)c1ccc(CSC(F)F)o1
",4.5923,0.702591078214,2.4216146964903387
"CCc1cnc(CNC(=O)N2CCC[C@H](OC)C2)s1
",2.0259,0.924041345653,2.983805860597723
"CC(C)CC[C@@H](C)NC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.4661,0.7892101155079999,3.4181700919412155
"CCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)C2CCC(C)CC2)cc1
",2.2005,0.785479468701,3.4979767911522512
"COC1CCN(C(=O)NCCCSc2ccc(F)cc2)CC1
",3.1283,0.636407058328,2.1629519286153283
"CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
",2.9663,0.7826035606739999,2.740521972694156
"O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccc(Cl)cc1
",0.7654,0.794984176885,2.2085824142587156
"CC(C)(CNC(=O)Cc1csc2ccc(Cl)cc12)c1ccncc1
",4.5862,0.69257431172,2.4635622157547243
"COc1ccc(OCCCN2C(=O)C3(OCCCO3)c3ccc(Cl)c(Cl)c32)cc1
",4.4074,0.599246766331,3.0651273992987864
"COc1ccc(Cl)cc1CNC(=O)C1(O)Cc2ccccc2C1
",2.4947,0.903693037406,2.3279856901335965
"CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(OC)cc1
",4.8433,0.54485374187,3.0656269567897976
"Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2N2CCOCC2)cc1
",4.72342,0.519693290243,2.3073080220047366
"C[C@@H]1CCCC[C@@H]1OCC[C@@H]1CCC[C@]1([NH3+])CO
",1.7449,0.7929955111910001,4.486068916158528
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCn1cc(Cl)c(C)n1
",0.95942,0.8511382650830001,4.517407317142217
"CN(C)C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CC[NH2+]CC1
",0.5726,0.797993341089,2.9302073383562406
"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1cccc([N-]S(C)(=O)=O)c1
",3.842,0.8477114731990001,4.075353502041754
"C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C[C@@H](C)O1
",2.7611,0.803293586047,2.7860723145267863
"COc1ccc2cc([C@H](C)C(=O)NCc3ccccc3S(=O)(=O)N(C)C)ccc2c1
",3.5186,0.612839569043,2.643287390960607
"CCc1ncc(CN2CCC[C@@H](c3cccc(C(=O)[O-])c3)C2)cn1
",1.7821,0.844454429782,3.1400509250766007
"N#CCc1ccc(NC(=O)NC[C@H](O)c2ccco2)cc1
",2.20078,0.786167210554,2.6788774605822976
"COc1cccc(C(=O)OC[C@@H]2CCCN(C(=O)c3ccc(C)o3)C2)n1
",2.70082,0.761129087892,2.840429649780109
"C[C@@H]1C[NH+](C[C@]2(C(=O)[O-])CCOC2)C[C@@H]1C
",-1.6863,0.66423955586,5.786273376456945
"CCC(CC)(CCl)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
",3.6806,0.470466133885,2.8750553758110176
"C[C@H]1CC(=O)[C@H](C)CN1S(=O)(=O)c1ccccc1
",1.6747,0.82550635639,2.97938739877487
"Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccc4ccccc34)cc2)n1
",4.22864,0.443121738108,2.132303247045133
"Cc1ccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1C
",3.94814,0.8763283810410001,2.4159838082361755
"CCCc1c([O-])nc(SCCC(=O)[O-])[nH]c1=O
",-0.9719,0.543570249503,3.6659542072586166
"Cc1noc(C)c1[C@@H](C)CC(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",1.11954,0.6893199561069999,4.630989085250646
"COc1ccc(CC(=O)N(C)[C@@H](C)c2ccccc2Cl)cc1OC
",4.1193,0.758715893176,2.3679470637205675
"Cc1nnc2ccc(Nc3cccc(N(C)C(C)C)c3)nn12
",3.0209200000000003,0.7930297945460001,2.5541645482537536
"Cc1nn2ccccc2c1C(=O)N1CCN(C(=O)NC(C)C)CC1
",1.51852,0.916627170687,2.3549832058269864
"O/N=C/c1ccc2ccccc2n1
",2.0429,0.408068753403,2.2077842844217823
"Cc1ccc([C@@H](C)CNC(=O)N2CC[C@H](C)[C@H](O)C2)cc1
",2.5108200000000003,0.897274017107,3.1113797357456883
"CN(C(=O)CSc1ccc(C#N)cc1)[C@H]1CCc2ccccc2C1
",3.66628,0.778851354077,2.6975599551769367
"Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
",4.35342,0.704709262209,2.9089240363966287
"Cc1cnc([C@H]([NH2+][C@H](C)c2nc3cc(Cl)ccc3n2C)C2CC2)s1
",3.76732,0.729359284982,4.1445804884813064
"O=C([O-])C[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccccc1
",2.3865,0.8595253188330001,2.6406239467165378
"CN(C)c1ccc(NC(=O)CCc2csc(NC(=O)c3ccco3)n2)cc1
",3.6257,0.632750868713,2.1892530347650947
"Cc1ccncc1NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",3.76292,0.856731878441,2.14207016385776
"CC[C@@H](C(=O)Nc1cc(C)ccc1F)n1ccc(C(=O)Nc2cc(C)ccc2F)n1
",4.62024,0.592861765899,2.7714293742784943
"C[C@H](Cc1cccs1)N(C)C(=O)N1CCC[C@]1(C)C(=O)[O-]
",1.3353,0.8521136054649999,3.889766167452916
"Cn1cc([C@H](CNC(=O)N2CCC(c3ccc(F)cc3)CC2)[NH+](C)C)cn1
",1.334,0.838986897299,3.5688717453079875
"CC1(C)C(=O)NC(=O)N1CC(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1
",1.8444,0.8063009823280001,3.16753385260167
"CCc1noc(CC)c1CC(=O)N[C@H]1CCc2cc(Cl)ccc21
",3.799,0.878198211189,3.0582030805795832
"CCCN(CC1CC1)C(=O)[C@H](C)[n+]1ccccc1C
",2.49212,0.7211907710850001,3.315408227461628
"Cn1nc(CC(C)(C)C)cc1NC(=O)C(=O)NC[C@](C)(O)c1ccco1
",1.5641,0.7059147520100001,3.537166186756645
"CCc1ccc(C(=O)N[C@H](C)C(C)=O)o1
",1.5493,0.8255425186059999,2.63042234356943
"CC[C@@H](C)NC(=O)Cn1cccc1C(=O)[O-]
",-0.2337,0.773818801356,3.178932762725652
"C[C@H](Cn1cncn1)NC(=O)Nc1cccc(C(=O)c2ccccc2)c1
",2.7193,0.666582968226,2.560511637306096
"Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)c1
",4.39694,0.363933435946,3.16192019793068
"CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C
",3.9916,0.64562385744,4.2642058683098485
"O=C1C[C@@H](c2ccccc2)N1CN1CCO[C@H](c2ccc(F)c(F)c2)C1
",3.2692,0.773676619141,3.175167226767808
"CCCn1c(=O)n(C)c(=O)c2c1ncn2C
",-0.1563,0.731859422588,2.3517187794628214
"CCc1nnc(C[NH+](C)Cc2ccc3c(c2)OCCO3)o1
",0.6181,0.8905991339489999,3.834106338261994
"Cc1c(CNC(=O)Nc2ccc(OCCC(N)=O)cc2)cnn1C
",1.30442,0.717863032789,2.136441299971649
"CC(=O)NC[C@@H]1CCC[NH+](Cc2ccccc2N(C)C)C1
",0.6836,0.8515895015070001,4.1640026458719115
"Cc1ccccc1OCCN(C)C(=O)Cn1ccnc1
",1.72892,0.811190904949,2.164161949237592
"CC(=O)[C@@H](Cc1cc(Cl)ccc1Cl)SC#N
",3.70778,0.763764505941,3.1229234604000697
"Cc1cc(C)c(O)c(NC(=O)[C@H]2CCCC[C@H]2[NH3+])c1
",1.7482400000000002,0.716202293812,3.566043461893754
"COc1ccc(Cl)cc1NC(=O)c1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C
",3.85972,0.639163473929,2.83321677292839
"CCN(Cc1nc(N)nc(N(C)C)n1)c1cccc(F)c1
",1.6854,0.910484615055,2.482335132368508
"COc1cc(OC)c([C@@H]2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
",3.5084,0.5251594249889999,2.7367117990139747
"Cc1noc(C)c1COc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1
",2.34274,0.777846133321,2.749697865859604
"COC(=O)c1cc(CN(C)C(=O)C2(c3ccc(F)cc3)CCCC2)oc1C
",3.98412,0.7179764418529999,2.5192330387610973
"CC[NH2+][C@H](COC)Cc1nc([C@@H]2C[NH+](C)CCN2C)no1
",-2.2884,0.628697222368,5.640206476742855
"C[C@H]1CC(NC(=O)COC(=O)C2=c3ccccc3=[NH+]C2)=NO1
",-2.6672,0.627388670897,4.27723302151271
"CO[C@@H](C)c1noc(-c2cc(N)ccc2F)n1
",2.1653,0.830563395085,3.0282020586518947
"CCC[C@@H](C[NH3+])N1CC[NH+]2CCC[C@@H]2C1
",-1.2401,0.6351555345709999,6.01798112110775
"CC(C)(C)c1cc(-c2nn3c(-c4cccc(F)c4)nnc3s2)n[nH]1
",3.6795,0.586648031414,2.740181899012642
"C[C@H]1CCCN(c2cc(C(N)=O)ccn2)C1
",1.4168,0.826374836426,2.5183253924215383
"O=C(NCCCN1C(=O)CCC1=O)c1ncccc1C(F)(F)F
",1.3693,0.660569973078,2.384610102644164
"CCC1(CNC(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)CCCC1
",3.0419,0.782904542041,2.9448936246223507
"COc1ccc(Cc2noc(CCC[NH3+])n2)cn1
",0.2385,0.81099252964,3.0126346567611453
"CCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(C)=O)cc1
",3.1609,0.930261895086,2.4114485445926355
"O=C(COc1ccccc1)NNC(=O)C1CC1
",0.6228,0.7643459106139999,1.6570444664559396
"CCCCC[NH+]1CCC(C(=O)N2CCCCC2)CC1
",1.484,0.7573588508429999,3.4602355169510908
"CC(C)[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@@H](c1cc(Cl)ccc1O)N2
",4.1152,0.5992905079959999,4.5276932021967164
"CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1
",4.0906,0.668125026288,2.5026961975687883
"Cn1ccnc1Sc1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1
",3.4754,0.765194950112,3.8709111257454976
"CN1CCCc2cc([C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)N3CC[NH+](C)CC3)ccc21
",2.6679,0.734559650489,3.6053684339353453
"CN(Cc1c(F)cccc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
",2.2586,0.732356549667,2.5710400665711344
"CN1/C(=C2\S/C(=N\c3ncn[nH]3)N(Cc3ccccc3)C2=O)Sc2ccccc21
",3.979,0.623598823251,2.8257937902995067
"C[C@H]1C[C@H]1NC(=O)Nc1ccc(C(=O)N(C)C2CCOCC2)cc1
",2.4675,0.889640047591,2.9389421417534085
"O=C([C@@H]1CCC[NH+](Cn2c(=O)oc3ccc(Cl)cc32)C1)N1CCOCC1
",0.3591,0.853047207212,4.131310611383193
"CN1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(F)cc2)CC1
",1.1191,0.8310553905679999,2.9589098275856744
"Cc1cccc([C@@H](C)CNC(=O)c2cnc(C)cn2)c1
",2.6269400000000003,0.924984443828,2.543710075102004
"O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@@H](O)C1
",1.5861,0.7710564822399999,2.7694014166897283
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1C
",4.49604,0.64401270836,1.9833943947291388
"COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(SC)cc2)cc1
",2.459,0.75736634118,3.5064215906627085
"O=[N+]([O-])c1ccc2oc(NC[C@H]3CCC[C@@H]3CO)nc2c1
",2.5565,0.646805952764,3.305297665428624
"Nn1c(N/N=C/c2cccc(Br)c2)nnc1SCc1ccc(Cl)cc1
",4.1461,0.251927310224,2.394666620792026
"COc1ccccc1[C@H]1C[C@H]1C(=O)N1CC[S@@](=O)C(C)(C)C1
",2.1682,0.859826307343,3.8073398395046674
"Cc1ccc2nc(CSCC(=O)N(C)c3ccccc3)cn2c1
",3.53892,0.7030014940479999,2.3883642484983088
"CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
",4.85596,0.715747365264,3.0484586781158907
"CC1(C)C(CNC(=O)Cc2ccccc2N)C1(C)C
",2.6097,0.8152395012729999,2.4199800204475945
"CNC(=O)c1ccc(C[NH+](C)CC(=O)N(C)[C@@H]2CCCC[C@H]2C)cc1
",1.098,0.821070831331,4.034378448249473
"COc1cc(Cl)c(C)cc1NC(=O)COc1ccccc1C(C)C
",4.79792,0.780317507096,1.891155181612396
"CC[C@H](C)[C@H](C[NH3+])[NH+]1CCC[C@H](C)C1
",-0.0422,0.657051040254,5.978993709104763
"Cc1ccccc1OC[C@@H](O)Cn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
",1.41832,0.628239917648,2.977257380298873
"COC(=O)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
",4.2529,0.649506188732,2.5158971861384534
"Cc1ccc(-n2c(C)nc3ccc(NC(=O)c4ccncc4)cc3c2=O)cc1
",3.64984,0.5813555969349999,2.0414004292780468
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCC(NS(C)(=O)=O)CC1
",-0.7312,0.591936242069,3.73713489937869
"COC[C@@](C)(CCO)NC(=O)Nc1cnc2[nH]nc(C)c2c1
",1.17532,0.647857253451,3.4656297067946404
"CC1(C)[C@@H](C#N)[C@]1(C#N)C(N)=O
",0.16126,0.611829648569,4.46065868332737
"Cc1ccc2oc(C(=O)NCCc3nnc4n3CCC4)cc2c1
",2.25142,0.803767989994,2.3901133665444423
"CCN(Cc1ccccn1)C(=O)Nc1ccc(F)cc1OC(F)F
",3.8761,0.840903432801,2.263373332118606
"Cc1ccc(C)c(N2N=C(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCC2=O)c1
",3.22276,0.677277016293,2.5431964874261883
"CC(C)Cc1nnc(NC(=O)[C@H]2CSCN2C(=O)CC(C)(C)C)s1
",3.0128,0.853009552712,3.1919656973945845
"CCn1c(C)cc(C(=O)N[C@H](C)c2cccc3ccccc23)c1C
",4.76904,0.7054594420870001,2.4120522928198245
"O=C([O-])CCc1cc2n(n1)CCN(Cc1ccc3[nH]ccc3c1)C2
",1.0627,0.7719008540629999,3.0061264303636444
"CC[C@@H](C)[NH+](CC)Cc1nc2cc(N)ccc2o1
",1.6133,0.7973317765379999,4.349683317142216
"COc1ccc([C@@H](C)[NH+](C)CC(=O)N(C)C2(C#N)CCCCC2)cc1
",1.95578,0.8629079524459999,4.027734846390491
"CCCc1nc2ccccc2n1[C@@H](C)C(=O)NCCc1ncnn1C
",2.0372,0.717206926664,2.9095553905196194
"CCOC(=O)C1=C(C)C(C(=O)N2CCC[C@@H](c3nc(C)no3)C2)=N[C@@H]1C
",1.80672,0.764930394649,3.682168534460116
"CCc1nnc(NC(=O)NCCn2c(C3CC3)n[nH]c2=S)s1
",2.05369,0.702625950334,2.7267680221991637
"COc1ccnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1
",2.7352,0.919766895284,2.4789709427826807
"COc1cccc(-c2csc(NC(=O)[C@@]3(C)Oc4ccc(C)cc4N(C)C3=O)n2)c1
",3.87972,0.6235154679,2.9031990816795283
"O=C(C[NH+]1CCC[C@@H](c2cccc(-c3ccc(CO)cc3)n2)C1)Nc1nccs1
",2.0984,0.5849482207410001,4.0448043963819345
"CNC(=O)C(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1
",1.1238,0.813793625862,2.974748940644752
"CSc1cccc(NC(=O)Cc2c(C)nc3cc(-c4ccccc4)nn3c2C)c1
",4.91624,0.461021732009,2.2752345230040785
"C[C@@H]1CCC2=C3C(=O)N=C(CN4CCC(C(N)=O)CC4)N=C3S[C@@H]2C1
",1.7529,0.836636314195,4.1524774155176285
"CC[C@H](C)n1ncc(C(=O)N[C@H]2CCc3c(OC)cccc32)c1C1CC1
",4.1574,0.815511241342,3.2998201414148056
"CC1(C)C[C@@H](NCc2ncccc2F)C[NH+]1Cc1ccccc1
",1.9463,0.888215358055,4.054085985802457
"CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@@H](Cc2ccccc2)C1
",1.4621,0.85597064449,3.2371474021832127
"Cc1cccc([C@H]2CCCN2C(=O)NCCC(=O)N2CCCC2)c1
",2.85402,0.916551839981,2.5175017611970034
"CC(C)n1cc[nH+]c1CNC(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1
",2.3182,0.845942345475,3.7907660323164905
"CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(C)C)c(OC)c1
",2.6734,0.7690459702779999,2.682510415693286
"Cc1nc(C)c(C(=O)N(C)C2CCN(c3cccc(F)c3)CC2)s1
",3.64004,0.828186349128,2.3066518625434043
"O=C(C=C1CCSCC1)NNC(=S)Nc1ccccc1
",2.4576,0.444856659392,2.738277599104965
"CC(C)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
",3.4737,0.819382933004,2.3492876534883465
"CNc1snc(C)c1C(=O)O[C@@H](C)C(=O)NCc1ccc(C)cc1
",2.6633400000000003,0.7824497065170001,2.722496714070216
"N#Cc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
",4.9828800000000015,0.513234620104,2.319029489463661
"CCN[C@@]1(C#N)CC[C@@H](N2CCC(C(F)(F)F)CC2)C1
",2.68508,0.8643317874140001,3.7273055047235584
"Cc1cccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)CC(C)(C)C)c2)c1
",5.14832,0.7647171476700001,2.7652616481419963
"COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
",3.8481,0.798351075394,1.8046817413520504
"CCCN(C[C@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1ccc(C)cc1
",0.18452,0.869203410759,3.661210428439446
"CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@@H]2c1ccco1
",3.3971,0.512687823025,3.99678479128586
"COc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1Cl
",3.00562,0.7704504819310001,1.9250514559568612
"CCOC(OCC)C(=O)c1cnn(C)c1
",1.0019,0.528550668286,2.7867379968526964
"C=CCCO[C@@H](C)C(=O)N[C@H](C)c1cccc(C#N)c1
",2.71668,0.610016952176,3.0567966935347464
"Cn1ncc(Br)c1N
",0.7648,0.6442805274669999,2.776224813831403
"Cc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CN(C)CCO2)cc1
",0.7225199999999999,0.905677648457,2.649930085104854
"COc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1
",4.1842,0.420878959198,2.916144379531408
"COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)cc1
",4.135,0.428490375575,2.1773298791450184
"CC(C)n1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1
",1.4327,0.6764175172589999,3.7506477139267163
"CC[C@H]([NH3+])C(=O)NCc1cc(C)c(F)c(C)c1
",1.07924,0.822118440744,3.3980311912214534
"COc1ccc([C@@H](O)[C@H](C)NC(=O)Nc2c(C)cccc2C(C)C)cc1
",4.37062,0.689202610151,2.8240162321849263
"CC(=O)Nc1on[n+](C2CCCCCC2)c1C(C)=O
",2.0184,0.518170342584,3.3027276082560126
"CCN(c1cccc(F)c1)c1cc(C)c(N)c(C(=O)[O-])c1
",2.23782,0.877665167004,2.8186249969503887
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCc1ccc(OC)c(F)c1
",1.9367,0.720732939805,2.6874873167295945
"O=C(NCC[NH+]1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)c1ccc2c(c1)OCO2
",0.7476,0.492404675973,3.2285975834779306
"C[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3C4)csc2C1
",1.0461,0.7821343950830001,4.9062497968458985
"CNC(=O)c1ccc(NC(=O)N[C@H]2CCCc3c2cnn3C)cc1
",1.9788,0.8095605399420001,2.676977051379964
"CCCN(C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1)c1cccc(C)c1
",3.79972,0.757574666906,2.570354538830255
"Cc1ncc(C[NH+]2CC[C@H](NC(=O)c3cn[nH]c3C)[C@@H](C)C2)s1
",0.70634,0.784069282596,4.714572660374682
"CCOC(=O)CSC1=C(C#N)[C@@H](c2ccccc2C)CC(=O)N1
",2.63,0.836946657946,2.896772170816268
"CC[C@@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2C1
",3.5362,0.7627623108120001,2.817089401152355
"Cc1c(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)oc2ccccc12
",4.48872,0.665914785604,2.5102502865075014
"CC(=O)N1CCN([C@@H](C)C(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
",3.4245,0.8582863856540001,2.5665923406027997
"O=[N+]([O-])c1ccc(NCc2nncn2-c2ccccc2)cc1OC(F)F
",3.389,0.501885394633,2.44676815890233
"CCC(=O)c1ccc(OC(=O)Cn2cnc3c(cnn3C)c2=O)cc1
",1.3283,0.399243022283,2.3253516757370822
"CSc1cccc(NC(=O)C[NH2+][C@@H](C)C(C)(C)C)c1
",2.345,0.8147141375139999,3.556950204489125
"C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[NH+](C)CC(=O)Nc1cccc(F)c1
",1.0118,0.722546846382,3.406612964612476
"CCn1nnc(NC(=O)c2ccccc2)n1
",0.9453,0.8423225934849999,2.0447253984252547
"COC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
",2.66372,0.6874640675839999,1.9968470573836823
"CC[NH2+][C@@H]1[C@H](N2CC[NH+](C)[C@H](CC)C2)CCC1(C)C
",-0.2642,0.746483937221,6.0305825589956905
"Cc1cc(C)c2nc(-n3nc(C)cc3NC(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)sc2c1
",4.44246,0.408087362824,2.570318080966388
"C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)ccc1Cl
",3.9707,0.605211880382,3.1174610156401137
"CC[C@H](C)CN(CC)C(=O)Cn1cc(N)cn1
",1.3599,0.822342844569,3.008715806606069
"C=CC/[NH+]=C(\N)SCc1cc(=O)n2c(C)cccc2n1
",-0.18258,0.480107226065,3.6904787074793504
"Cn1cccc(NC(=O)N[C@H]2CCCC[C@@H]2CO)c1=O
",1.0579,0.7837521338060001,3.0415463239043774
"Cc1c(C(=O)N(Cc2ccccc2)[C@@H](C)CCO)cnn1-c1ccccc1
",3.5940199999999995,0.680353058487,2.633268792997141
"CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1C
",4.02264,0.740877255544,2.3543901985195297
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(Cn3ccnc3)cc1)CC2)c1ccco1
",3.4317,0.5097123808940001,2.5105914466286023
"O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(Oc2nccs2)cc1
",5.44,0.426015461088,2.0028215851857425
"CCN(c1nc(C(C)C)c(C[NH3+])s1)C(C)C
",2.2431,0.8623921466159999,3.5827297940296505
"NC(=S)Cc1ccc(S(=O)(=O)NCc2cscn2)cc1
",1.4502,0.7924295183399999,2.3936874986881413
"C[C@@H](OC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccccn1
",2.4885,0.398016443829,2.921388976651796
"CCOC(=O)C[C@@H](C)CNC(=O)c1cccnc1C
",1.70912,0.800384985333,2.563317103201273
"Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCSCC4)cc3n2)cc1
",3.91252,0.626065078232,2.557970348946986
"CCn1ccc(C[NH2+]Cc2ccc(O)cc2O)n1
",0.5778,0.737997037403,3.4931538875303776
"N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1nonc1N
",1.1742,0.337974700621,2.5038435426441854
"Cc1cc(C(=O)NC2CCS(=O)(=O)CC2)c2ccccc2n1
",1.85022,0.922669300678,2.129831297633407
"NC(=O)COc1ccc(C(=O)N[C@H](c2ccccc2)C2CC2)cc1
",2.4318,0.820388754461,2.310607820610736
"CCC[NH+]1CCC(Nc2ncc(N)cc2Br)CC1
",1.2955,0.793973383307,4.110390991602775
"CCN(C[C@H]1CCCO1)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",1.9276,0.860335360633,3.7044457717956853
"CN1C(=O)C[C@@H](C(=O)NCCCc2ccc(Cl)cc2)[C@H]1c1cccnc1
",3.0034,0.7855385417,2.9766898962064783
"CCCn1cc[nH+]c1CN1CC[NH+](C)[C@]2(CCC(=O)N(CCOC)CC2)C1
",-0.5598,0.719301060424,5.6097789418897
"C[C@H](C(=O)N1CCCCC1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
",3.3092,0.809272497674,2.622304889644578
"Cc1ccc(CCN2C(=O)CC[C@H]3CN(c4ncccc4F)CC[C@H]32)o1
",3.1821200000000003,0.8310419275550001,3.3637038421524244
"C[C@@H](O)[C@H]1CCC[NH+](Cc2nc(-c3ccc(F)c(F)c3)no2)C1
",1.1905,0.8976809855140001,4.4289989325640295
"C[C@@](O)(c1cccc(O)c1)[C@@H](F)C(=O)[O-]
",-0.3123,0.746590396291,3.809711660841792
"C[C@@H](OC(=O)c1ccc2c(c1)OCC(=O)N2)c1cc(F)ccc1F
",3.2137,0.862831473841,2.7952890321998485
"CC(=O)Nc1cccc2c1CCN(C(=O)[C@H]1C[C@H]3CC[C@@H]1O3)C2
",2.0972,0.912952128089,4.188472547221593
"C#CCn1/c(=N\C(=O)[C@H]2Oc3ccccc3O[C@H]2C)sc2cc(C(=O)OCC)ccc21
",3.1685,0.457153224499,3.5580366297177357
"N#C[C@@H](NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1F
",3.00608,0.794645616103,2.657430189290647
"COC(=O)c1cc2cc(NS(=O)(=O)Cc3ccccc3)ccc2s1
",3.6298,0.686247365231,2.133419003085041
"O=C(NCc1ccncc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
",1.604,0.593026337315,2.7157142137336656
"CC(C)c1nc(C[NH+]2CCn3c(nn(C)c3=O)C2)no1
",-1.3131,0.7963171829119999,4.671933152025082
"CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)N2CCCC2)c1C
",1.9759400000000005,0.835085506711,2.65301161455435
"O=C([O-])CSC(SCC(=O)[O-])c1ccc2c(c1)OCO2
",-0.6199,0.640015414754,3.5791754107760525
"[NH3+][C@@H]1CC[C@H]([NH2+]CCc2cscn2)C1
",-0.588,0.718721360502,5.609636844572271
"CCCCc1ccc(-n2c(N)[nH+]c3ccccc32)cc1
",3.3694,0.75805020699,2.897314999635471
"O=c1n(CCl)nc2ccccn12
",0.6923,0.621444313775,2.5978171270186965
"C=CCO[C@@H](C)C(=O)NC1CCN(C(=O)c2ccncc2)CC1
",1.3935,0.813524623386,2.7305114829464467
"O=C(NNc1nc(-c2ccncc2)no1)Nc1cnc(C2CC2)nc1
",1.9476,0.605002896966,2.748414565997507
"C[C@@H](CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1
",-0.8719,0.65611315648,4.672553471012544
"NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
",2.5272,0.715287914102,2.155212500299561
"C[C@H]1CN(C(=O)COc2ccc([N+](=O)[O-])c(F)c2)CCO1
",1.36,0.625656729824,2.685339794799804
"Nc1c(C(=O)NNC(=O)c2ccco2)cnc2ccc(Cl)cc12
",2.1382,0.625655158114,2.2946228498969106
"CC(=O)N1CCN(Cc2cccc(NC(=O)[C@@H]3C[C@H]3C)n2)CC1
",1.3402,0.920257969038,2.8919225679702905
"Cc1ccccc1COC1CCN(C(=O)NCC(C)(C)S(C)(=O)=O)CC1
",2.50882,0.819133987026,2.58119742012455
"CCc1c(C)nc([C@H]2CN(CC)CCO2)nc1NC
",1.78232,0.904599278114,3.1798179070418437
"O=C(NCc1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
",2.6639,0.6851494377390001,1.6309844767101185
"CS[C@@H]1CCC[C@H]1N(C)C(=O)c1ccnc(OC2CCC2)c1
",3.369,0.818109272756,3.5137681714139823
"Cc1cc(C(=O)NC2CC2)c(C)n1-c1ccc2c(c1)OCCO2
",2.75754,0.942732373783,2.1604983528554893
"CCn1ccnc(NCc2ccc(F)c(COC)c2)c1=O
",2.1608,0.888839584244,2.3083140246042704
"Nc1ccc(N2CCN(c3ccc(Cl)nn3)CC2)c(C(F)(F)F)c1
",3.0576,0.827342575405,2.3595813688579863
"O=C1[C@H](Sc2nnc(NC3CC3)s2)CCCN1Cc1ccccc1
",3.3957,0.8386231378910001,2.896799171612674
"C[NH2+][C@H]1[C@@H](CN2C[C@H](O)C[C@@H]2C[NH+](C)C)CCCC1(C)C
",-1.0458,0.6380533593159999,5.6024474321039035
"CCOC(=O)[C@@H](/C=N/c1ccnn1C1CCCCC1)C(=O)[O-]
",1.0198,0.450067787989,3.7979323834411036
"CCCC(CCC)C(=O)Nc1nccs1
",3.298,0.794316205095,2.278085866056664
"CC(=O)OCC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
",5.437,0.4419017992580001,4.462042430705287
"Cc1ccc(NC(C)(C)C(=O)N2CCC3(CCOCC3)CC2)cc1
",3.60472,0.897203279215,2.9955953771718207
"COc1cc([C@@H]2Nc3ccc(S(=O)(=O)N(C)C)cc3[C@@H]3C=CC[C@H]32)ccc1O
",3.4776,0.7516805736259999,3.4708693078031563
"Cc1nc(-c2nc[nH]n2)sc1C(=O)O[C@@H](C)c1ccc(Cl)s1
",3.86952,0.69600886285,3.6754720856743535
"O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2ccccc2F)CC1
",3.4871,0.5758664487899999,2.117637497897988
"NC(=O)c1cc([N+](=O)[O-])cn(Cc2nc3cc(F)ccc3o2)c1=O
",1.1840000000000002,0.569905238728,2.55051112566834
"C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1
",-1.4861,0.678109191551,4.886582541282396
"C[NH+](CC(=O)Nc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1
",1.8964,0.8132359320620001,3.5660164702668187
"Cn1c(=O)n(CC(=O)OCc2ccccc2)c2cccnc21
",1.4784,0.690874670194,2.0171167637801624
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)C[C@@H]1CCCC[C@@H]1[NH3+]
",-0.5448,0.729796841582,5.711413478108872
"O=C(CC[NH+]1CCN(c2ccccc2F)CC1)NC1CCCC1
",0.9795,0.860689623953,3.235950105924465
"COc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cn1
",2.8905,0.871303165353,2.3601765468143583
"CNC(=O)[C@H]1CCCCN1c1cccc(F)c1C(N)=S
",1.5648,0.838657939963,2.8291755096674382
"Cc1sc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)nc1-c1ccc(F)cc1
",3.83782,0.685218016164,2.7724236925050985
"CC(=O)C[C@]1(O)C(=O)N(CCCOc2ccccc2Cl)c2c(C)cccc21
",3.63082,0.717407395139,2.844877032757381
"C[C@@H](Cn1cncn1)NC(=O)/C=C/c1cnn(-c2ccccc2)c1
",1.6819,0.70621261323,2.9295393913928933
"C=CCNC(=O)N[C@H](C)c1ccc(N2CC[NH+](C)CC2)cc1
",0.5675,0.7099848576719999,3.7376279169398634
"Cc1ccccc1OC(=O)[C@H]1CCCN1C(=O)c1ccco1
",2.79822,0.641637201523,2.5234308237105108
"Cc1ccc2nc([C@H](C)Cl)n([C@@H](C)C3CC3)c2c1
",4.61552,0.705865971913,3.18384422766027
"CC[NH2+][C@H](COC)C1([NH+]2CCCC2)CCCC1
",-0.4238,0.6754039537119999,5.54493699969869
"COC(=O)c1ccsc1N1CC[C@@H](Nc2ccc3c(c2)CCC3)C1=O
",3.2408,0.841074248911,3.1024850763267704
"C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1
",4.4968,0.455525319906,2.733846073896533
"Cc1noc(-c2ccc(C(=O)NCCn3cccc3)cc2)n1
",2.27652,0.785169330733,2.22533681872522
"COc1ccc(-c2cc(C(=O)Nc3c(C(C)=O)cnn3C)c3ccccc3n2)cc1OC
",4.1074,0.445330799582,2.3147155885497828
"CCNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl
",2.1202,0.876696232313,1.9461747213711167
"C[C@H]1CN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CCO1
",-0.0947,0.734273511858,3.0091005624854703
"Cc1cc(C(=O)N2CCC[C@H](C)C2)ccc1NC(=O)[C@H]1CCCN1C(=O)C(C)C
",3.45262,0.825082959298,2.853625889594605
"CC1=NN[C@@H](SCC(=O)c2ccc(-c3cccc([C@H]4C=CN=[NH+]4)c3)cc2)N1
",2.1805,0.6754971685019999,4.4609838237770285
"COc1ccc(C[NH+]2CCC([C@@H](C)N3CC[NH+](C)CC3)CC2)c(F)c1F
",-0.0129,0.7839654093840001,5.02434035806479
"Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccc(F)cc4F)c3c2c1
",3.36802,0.551203210145,2.3381057189230425
"C[C@H]1CN(c2ccc([N+](=O)[O-])cc2F)CC[NH2+]1
",0.5058,0.61687529185,3.820175544740275
"CC[C@H](NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2)c1ccccc1
",1.4421,0.8448471641590001,4.53023838906677
"C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1cccc(OCc2ccccc2)c1
",4.5311,0.311955322672,2.347877109661267
"CCOCC(=O)Nc1ccc(C)cc1C
",2.27844,0.823746647932,1.6205406234943478
"CCS(=O)(=O)CCC[C@](C)([NH3+])c1ccc(C)c(F)c1
",1.80612,0.8735135015469999,3.483685860597721
"CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C\Nc1ccc(-c2ccccc2)cc1
",4.65148,0.467877499118,2.4116162360138063
"CCC([NH3+])(CC)C(=O)Nc1ccc2c(c1)NC(=O)CO2
",0.7567,0.771063220266,3.1132696415452843
"Cn1c(=O)cc(N2CCN(c3ccccc3F)CC2)c2ccccc21
",3.0042,0.712135890937,2.0499320054074115
"C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",3.7883,0.382265516133,2.8102242538747344
"C=C(Br)Cc1ccc(Cl)s1
",3.8526,0.709587908927,2.8301565461626925
"Cc1cc(NC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)ccc1N(C)C
",3.82002,0.656545403952,2.644117823579517
"Cc1oc2c(c1C(=O)NCCCC(=O)[O-])CCCC2
",0.72672,0.8082105327050001,2.9351487983866367
"COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3F)CC2=O)c1
",4.7614,0.410458807922,2.7309442782607984
"O=C(CCc1ccccc1F)Nc1cccc(C2OCCCO2)c1
",3.8325,0.878388615739,2.090962913880128
"COCCOc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)cc1
",3.9174,0.42486774554,1.952059368044773
"O=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1cccs1
",4.0321,0.34934085966,2.532207115684175
"CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(-c2ccco2)n1Cc1ccccc1
",4.8581,0.484970762219,3.0590180512094483
"O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccc(Cl)cc1
",3.1476900000000003,0.614234378855,2.3467167754318936
"Cc1nonc1CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C21CC1
",1.5965200000000002,0.844463270322,5.205859380766229
"Cc1ccc(C)c(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(C4CCCC4)C3=O)CC2)c1
",4.1207400000000005,0.5682743855319999,3.0657877821926154
"Cc1ccnc(NNC(=O)c2ccc(C3SCCS3)cc2)c1
",3.62552,0.816490040865,2.5128392225713725
"CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cn(C[C@H]2CCCO2)nn1
",1.7793,0.658449807913,2.9117182245782183
"N#Cc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
",2.94448,0.539958558101,2.1920762576960087
"Cc1ccc(NC(=O)Nc2cccc(Br)c2)c(Cl)c1
",5.05492,0.756907233988,1.7017961133358366
"COc1ccc(/C(=C/C(=O)[O-])C(C)C)cc1C
",1.79292,0.750197563874,2.786091197225172
"CCn1cc[nH+]c(N2CCN(Cc3c(F)cccc3Cl)CC2)c1=O
",1.797,0.849195652896,3.1738373288768957
"Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1
",4.1216599999999985,0.467939404536,2.0077498787105785
"O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
",5.3381,0.336775389691,3.212220640483308
"CC(C)C(=O)Nc1cccc(NC(=O)C(=O)NCC(C)(C)c2ccncc2)c1
",2.7086,0.665808089802,2.2970211310762494
"COCCn1c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc2ccccc21
",3.4247,0.7144982926510001,2.28472300325814
"NC(=O)NC1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CC1
",2.14,0.863290538864,2.3393261314616627
"C[C@H]([NH2+]C[C@@H](O)C1CCCC1)c1c[nH]c2cc(F)ccc12
",2.4825,0.7779429101469999,3.960213819274779
"Cc1cccc(OCC(=O)N2CC[C@H](c3ccccc3)C2)c1
",3.38992,0.848052157244,2.2166769088753457
"CN(Cc1ccccc1)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",4.1507,0.853033668211,3.0780314783561966
"CCC(=O)N1CCN(Cc2c(C)cc(C)cc2C)CC1
",2.66606,0.8425405702940001,1.976518033153676
"Nc1cccc(Cl)c1SCCOc1ccccc1
",4.0933,0.489502640689,1.9519047751043388
"C[C@H]1CCC[C@@H](OCc2cccc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)c2)C1
",3.8139,0.571992311484,3.036125285720152
"N#C[C@@H]1COCCN1Cc1ccc(-c2c(F)cccc2F)o1
",2.94918,0.866431240228,3.1795714830511708
"C[C@H](CC(=O)NOCc1cccnc1)Cc1ccc(Cl)cc1
",3.5517,0.7752864330179999,2.641147307226994
"COc1ccccc1[C@@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1CCO
",0.8004,0.810527827887,3.183063685560265
"COc1ccc(-c2cc3ccc(OS(=O)(=O)c4ccccc4)cc3oc2=O)cc1OC
",4.2449,0.315049848201,2.208812794511489
"CC[C@@H](N[C@H](COC)c1ccccc1)c1ccc(F)cc1F
",4.3932,0.783904698409,2.9073557644660912
"CC(C)[C@@H](Cc1ccc(F)cc1)[NH2+][C@@H]1CCCS(=O)(=O)C1
",1.5334,0.904404342752,4.066491087179289
"Cn1nccc1C(=O)Nc1cc(C(C)(C)C)nn1Cc1ccccc1
",3.2147,0.7827211938359999,2.3294422251876323
"COc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc(Cl)c1OC
",4.9163,0.805786140558,1.8969948956482945
"C[C@]1(CNS(=O)(=O)c2ccc(CCO)s2)CCCO1
",1.1303,0.8365698259100001,3.3421679796107835
"Cc1cccc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c1
",3.42132,0.882918032041,1.7584050823304889
"CN[C@H]1c2cc(OC)ccc2C[C@H]1[NH+]1CCC[C@@H]1C(C)C
",1.5837,0.887874353146,4.823637550816592
"Cc1ccc(CCCC(=O)N2CCOc3ccccc3C2)cc1
",3.73892,0.836065996211,1.9085441357752124
"C[C@@H](c1ccccn1)[C@@H](O)[C@@H]1CCCO1
",1.725,0.82665756065,3.4595177937374464
"CCC[NH2+]C[C@@H](C)S(=O)(=O)N1CCN2CCC[C@@H]2C1
",-0.5419,0.695485470564,4.2600879522365025
"C[C@@H](c1ccccc1)[C@H](CC(=O)Nc1nccs1)C(=O)Nc1nccs1
",3.9868,0.620561059198,3.1877893806139617
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@H]1C(=O)NCc1cnn(C)c1C
",-1.29318,0.6541521284790001,5.857263956488061
"CSc1ncc(Br)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)n1
",4.2865,0.376938418058,2.6909511124387406
"CN1CCCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c2nc3ccccc3nc21
",3.2195,0.6101742406399999,2.6972929684750437
"O=C(NNS(=O)(=O)c1cccc(F)c1)c1ccccn1
",0.8440000000000001,0.83119824809,2.0080844767101187
"O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1cnccn1
",3.5986,0.607445033985,2.2755949765937427
"CCc1onc(C)c1NC(=O)N[C@H](C)c1ccccc1
",3.42812,0.877938163996,2.6888276575195866
"CN(Cc1ccccc1)C(=O)c1csc(COc2cccc3ccccc23)n1
",5.1475,0.441011831756,2.0521030418484045
"COC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2F)C[C@@H]1C
",1.2553,0.79768089038,2.9643118916699454
"O[C@H]1c2ccccc2C[C@H]1C[C@@H]1Cc2ccccc21
",3.6223,0.8405410177879999,3.310104535912685
"O=C(c1cccc(F)c1)N1CCCN(c2nc3ccccc3c3nnc(-c4cccs4)n23)CC1
",4.4976,0.370070505332,2.477893707807631
"C(#Cc1cncnc1)c1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)cc1
",3.2185,0.501467149418,3.725927866333171
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)N[C@@H](CCO)C1CCCCC1
",2.3235,0.681316499537,3.2818208247507377
"CC(C)c1nc([C@H](C)N[C@@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)cs1
",3.5531,0.807066381035,4.563461708052516
"COc1ccc(NC(=O)N2CCC[C@H](OC)C2)c(Cl)c1
",2.9913,0.923605905958,2.4499147454316748
"CN(C)c1ccc(N(C)S(=O)(=O)c2ccc(F)c(F)c2)cc1
",2.8559,0.8609596421969999,2.033204713118959
"[NH3+][C@@H]1CCC[C@@H](OCC(=O)Nc2ccccc2Br)C1
",1.9573,0.8921869644220001,3.4820065782645626
"Cc1nc2ccccc2c(=O)n1NC(=O)C1CCC(C(C)(C)C)CC1
",3.62752,0.883609003241,2.392326152564604
"Cc1noc2ncnc(N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)c12
",2.55252,0.7203696430390001,2.482044288037063
"[NH3+]C[C@@H]1CC[C@@H](C[NH2+]C(C2CC2)C2CC2)O1
",-0.4721,0.65640242365,5.2754148280370945
"Cc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",3.2779199999999995,0.584776453288,2.142203213967843
"CC(C)CCN(C(=O)[C@@H](C)/C(N)=N/O)C1CCCC1
",2.1862,0.336621713045,3.1209212452131068
"O=S(=O)(NC[C@@H]1CCCO1)c1cc(Cl)c(Cl)cc1Br
",3.2132,0.793073373237,2.7527937304202066
"COc1ccc(NC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)c(Cl)c1
",3.4057800000000005,0.8243596994429999,2.231812874924936
"COCc1nn2c(nnc3c(=O)n(Cc4cccnc4)cnc32)c1-c1ccc(F)cc1
",2.23,0.433366650337,2.693291395910091
"CSCC[C@@H](C)NC(=O)Nc1cccc(SC(F)F)c1
",4.2644,0.707459875219,2.774777747429677
"Cc1nn(C)c2c1NC(=O)[C@@H](CCC(=O)[O-])N2
",-1.00878,0.737050274702,4.140617813295032
"CC(C)[NH+]1CCN([C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1
",1.2994,0.875705892182,3.9563710219214814
"N#Cc1cccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)c1
",3.45928,0.749420340103,2.382886574483905
"Cc1cccc(C[NH2+][C@H](C)c2cnc(-c3ccncc3)nc2C)n1
",2.3750400000000003,0.784014443126,3.605961961865898
"COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1OC
",1.7465,0.5134379067629999,2.821153182601684
"COCCOC[C@@H]1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)C1
",2.1197,0.714414728616,3.428397675605192
"O=C(Nc1cncc2ccccc12)c1ccn(C2CCCC2)n1
",3.7987,0.776114056466,2.319039320485146
"Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)c1
",3.4879,0.851799681658,2.1437565797646645
"Cc1cccc(N2CCN(Cn3nc(C)n(-c4ccccc4)c3=S)CC2)c1C
",4.10825,0.6005683837420001,2.315408890816508
"O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1
",4.4637,0.308417888088,2.7401707396933315
"COc1ccc(C(=O)[C@H]2CCC[NH+](CCO)C2)cc1F
",0.3042,0.781801933335,4.180555664563717
"C[C@H]1C/C(=N\OC(=O)COc2ccc(Cl)cc2)[C@H](C)C[NH+]1C
",1.561,0.681157230652,4.340466699529888
"C[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CBr
",1.9557,0.525265195133,4.859809258110968
"CCOc1ccccc1-c1[nH+]ccn1CCN1CCCC1=O
",1.9903,0.823195044516,3.1933668668021413
"CCCC(=O)N1CCC(C(=O)N2CCCc3cc(C)cc(C)c32)CC1
",3.62134,0.819994162952,2.3123382691436745
"CC(C)N(C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1
",2.7463,0.50796267952,2.2775475002995584
"Cc1onc(C(C)C)c1C(=O)N1CCc2nnc([C@@H]3CCCC[NH+]3C)n2CC1
",1.13612,0.865001419366,4.405450021986286
"CCC[NH2+][C@]1(C(=O)OCC)CC[C@@H](OC)C1
",0.4606,0.6884879260269999,4.570375107757376
"O=C(Cc1ccccc1F)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",-0.2181,0.835556867907,3.318563356871409
"C[C@@H]1CN(c2nccnc2C#N)CCN1Cc1ccc(O)c(Cl)c1
",2.41798,0.92197759636,3.001215286674084
"C#CCSc1nc(C)c(CCC)c(=O)[nH]1
",1.75612,0.483013271704,2.948305726683841
"CCCOc1cccc(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1
",1.9061,0.830985312294,4.043224921919393
"CNC(=O)c1ccc(Cl)cc1NCC(=O)N[C@@](C)(C#N)C(C)C
",2.16598,0.744122721863,2.8145043823547304
"O=C(Nc1ccnn1C1CCCC1)c1ccnc(OC2CCC2)c1
",3.5768,0.8892842060449999,2.436865551242766
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",2.54244,0.597091933811,2.8260444459169434
"CNC(=O)c1ccc(CNC(=O)Nc2ccccc2S[C@@H](C)CC#N)cc1
",3.76218,0.6169416010800001,2.7136913809355185
"CC[NH2+]C[C@H]1CC[NH+](CC2C(C)(C)C2(C)C)C1
",0.1567,0.7005866420260001,5.979831396067781
"COc1ccc(CCl)cc1[N+](=O)[O-]
",2.3422,0.429033823862,1.9365228269319024
"O=C(NNc1cccnc1Cl)c1cccc(F)c1F
",2.7701,0.6687689786150001,2.208063747588378
"C=CCN(C(=O)c1ccc(C)c(OC)c1)c1ccccc1
",3.83642,0.754953286839,1.92073436358732
"COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCC1
",3.2073,0.757517788934,2.2924257568761224
"CC(C)Cn1c(N)c(C(=O)C[NH+](C(C)C)C2CCOCC2)c(=O)n(C)c1=O
",-0.5598,0.642067442899,4.039682878911226
"C=C(Cl)CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
",3.0995,0.786842737982,3.708426879673992
"O=C(c1ccccc1Nc1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1
",4.685,0.767590424834,1.9608252565144149
"CC(C)COC[C@H](C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
",2.5925,0.7740593540999999,3.2537643189630643
"CCOc1ccc(N2C(=O)O[C@@H](c3ccccc3)[C@]2(O)c2ccccc2)cc1
",4.6285,0.6751418572939999,3.057315606753135
"CCSc1nnc(CCC[NH3+])o1
",0.3561,0.692438992761,3.5440388464757118
"COc1ccc(CCC(=O)N2CCC[C@H](c3cncc(-n4ccnc4C(C)C)n3)C2)cc1
",4.1331,0.538675524102,3.098547422010947
"Cc1cc(C)c2c(c1)[C@H]([NH2+][C@H]1CCO[C@]3(CCSC3)C1)CCO2
",2.74514,0.8983718141429999,5.3249220052497055
"C[C@H](NC(=O)Cc1ccc(-n2cnnn2)cc1)c1ccc(Oc2ccccc2)cc1
",3.8745,0.493615559057,2.511112942818388
"CC(C)(C)[NH+]1CCC(NC(=O)c2n[nH]c(C3CC3)n2)CC1
",0.2577,0.7657492394580001,3.942786856506439
"Cc1cc(NC(=O)CCC(=O)[O-])ccc1S(=O)(=O)[O-]
",-0.6322800000000001,0.747824313187,2.9161818666014416
"C[C@H]([NH2+]Cc1cn(Cc2ccccc2)nc1C(C)(C)C)[C@H]1CN(C)CCO1
",2.0114,0.849216342402,4.03046672748225
"O=C(NCc1ccc(Cn2ccnc2)cc1)[C@H]1CCCN(C(=O)c2ccoc2)C1
",2.693,0.696415901891,2.790491793345561
"COC[C@H](C)Cc1nc2cc(C#N)ccc2n1CC(C)C
",3.38898,0.8011031239219999,2.9442819698661165
"C[C@@H]1CN(c2ccc(NC(=O)N3CCCC[C@@H]3c3cn[nH]c3)cc2)CCO1
",3.3939,0.8525381920589999,3.2421805131635897
"CCN(CC)c1nc(C)nc2sc(C(=O)Nc3cc(OC)ccc3OC)c(C)c12
",4.42384,0.590107014661,2.4331545369058407
"CC(C)(CNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccccc1
",2.4093,0.408957604811,2.7372855816139285
"C[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)C1
",2.4371,0.841607917537,2.7183535312154716
"CCC[NH2+][C@H](c1cnccn1)[C@H]1CN(C(C)C)CCO1
",0.6003,0.8439316985690001,4.362686115691536
"COc1ccc(CNC(=O)c2csc(Nc3ccc(F)c(F)c3)n2)cc1
",4.1035,0.655223931494,2.0052648324990034
"C[C@@H](CCc1cccn1C)NC(=O)Nc1ccnc(C(=O)N(C)C)c1
",2.2647,0.846071859992,2.9249389224806173
"O=C(c1cccs1)C(O)O
",0.2415,0.490198436123,2.5547821871883336
"CSc1ccccc1Sc1cc(C(=O)[O-])c2ccccc2n1
",3.4714,0.672255872975,2.68329918136258
"O=C(COC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
",2.9031,0.705732894885,2.1278562301543857
"COc1cccc(COc2cccc(NC(=O)c3ccon3)c2C)c1
",3.82292,0.716515204114,2.141632005407411
"O=C(Cn1cnc2ccccc21)N1CCCSC[C@@H]1CN1CCOCC1
",1.7026,0.821860582936,3.0313649280153863
"O=C(N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)cc1
",4.4491,0.426976732696,2.415864813315295
"N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1O
",3.82948,0.880219047637,2.0894950960907384
"CN(C)c1ccccc1C[NH+]1CCC(NC(=O)OC(C)(C)C)CC1
",1.8246,0.888971798765,3.420125111682325
"C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1
",-0.2179,0.7359575554510001,3.0964071586016293
"CC[C@H]1CN(C/C(Cl)=C/Cl)[C@H](CC)C[NH2+]1
",1.7416,0.81365024451,5.277011704138083
"O=C(c1cc(-c2ccccc2)on1)N1CC[C@H](c2ccccn2)C1
",3.3663,0.7283447614949999,2.616454618137979
"CC(C)[C@@H](CO)[NH2+]CCc1ccncc1
",0.2044,0.720714271464,3.970638387525472
"O=C(Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1)C1CCC1
",3.4855,0.796938838202,2.1484366044917245
"Cc1n[nH]c2ncc(NC(=O)c3cc(F)c([N+](=O)[O-])cc3F)cc12
",2.70502,0.56229601727,2.604605531262745
"O=C(c1ccc2ncsc2c1)N(Cc1ccco1)c1nc2ccc(F)cc2s1
",5.4851,0.382676119589,2.493060827964728
"C=CC1CCN(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)CC1
",0.6596,0.736568877935,4.367231058187157
"CC[NH+](C)CCNC(=O)N[C@H]1CCc2c(Br)cccc21
",1.2702,0.750815411384,4.117323246981301
"Cc1ccc2ncc(C(=O)Nc3nc(-c4ccc(F)c(Cl)c4)cs3)c(=O)n2c1
",4.17122,0.524238108941,2.3799999497259545
"O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1cccnc1
",1.9027,0.910582148296,3.0974168483110187
"COC[C@]1(C)NC(=O)N(Cc2ncoc2C(C)C)C1=O
",1.2549,0.830762981181,3.5899214304133604
"CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(F)c1)N2
",4.8289,0.615751971117,3.2648400703230536
"Cc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C(C)C)cc1
",3.90584,0.896220311331,2.4518236144284504
"CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2C=C[C@@H]([NH3+])C2)C1
",-0.0253,0.593282446616,4.104683242112145
"CCCOc1cccc(/C=N/Nc2cc[nH]c(=O)n2)c1
",2.0047,0.625576540468,2.6201675195293674
"Cc1noc(C)c1CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1
",2.34314,0.675825908128,3.426518558289572
"O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC(Cc2ccccc2)CC1
",4.3462,0.665570790545,1.9990252420639347
"CN(C)c1nc(N)nc(CN(C)S(=O)(=O)c2ccc(F)cc2)n1
",0.4796,0.860901667279,2.3856586315346284
"CCCNC(=S)N1CCC2(CC1)N[C@H](CC(C)C)C(=O)N2C1CC1
",2.0719,0.74524569734,3.89359558918538
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)c1cccc(C(=O)N(C)C)c1
",3.2592,0.824850959183,2.7603084173727646
"COc1ccc(-c2cc3c(=O)n(Cc4cc(C)ccc4C)ccn3n2)cc1OC
",3.84534,0.503912335894,2.35939700407282
"Cc1cccc(C(=O)Nc2ccccc2C(=O)NCCCCO)c1
",2.74962,0.680993062405,1.7203597270669402
"C[C@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1
",3.6698,0.908707388673,2.764673604839317
"C[C@@H](Cc1cccs1)N(C)C(=O)NCc1ccnc(OC2CCC2)c1
",3.847,0.7911303796089999,2.9967179040624146
"CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2Cl)SC1=S
",2.3157,0.6139902571679999,3.2295703655246286
"COc1ccc2c(c1)C[C@H]([NH2+][C@H](C)Cc1cc(C)[nH]n1)CC2
",1.77862,0.8905763772290001,4.0949637758095845
"O=C(N/N=C1\CCc2ccccc21)c1ccc(O)cc1
",2.4725,0.819585094989,2.045764601757485
"COc1ccccc1CN1C[C@H](C(=O)NCc2cccnc2)CC1=O
",1.7551,0.8768590639280001,2.4571119994036934
"CCC[NH2+][C@H]1CCCN([C@H](C)CCCO)C1=O
",0.1118,0.68447486072,4.461484882156161
"Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
",2.45044,0.456256445936,2.5874440230656153
"CC[NH+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1
",-1.7108,0.591954511286,4.8416932547029345
"O=c1cc(-c2cccs2)sc2nc(-c3ccncc3)nn12
",2.9415,0.565597348875,2.5289535459904826
"Cc1cc([C@H]([NH2+]CC2(CO)CCOCC2)C(C)C)c(C)s1
",2.41454,0.8472881701459999,4.1388708292825624
"CC[C@H](C)c1ccccc1NC(=O)C(C)C
",3.7946,0.7948937877779999,2.1898633530655442
"COc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)c1
",1.038,0.808211527315,3.8152358479086854
"O=[N+]([O-])c1ccc(O)cc1CN1CCC[C@H]1c1ccc2c(c1)OCO2
",3.3662,0.6643464704159999,2.8159985378652324
"CCOC[C@H]1CCCN(C(=O)N[C@@H](C)Cn2nc(C)cc2C)C1
",2.34654,0.875299426669,3.1815819429702903
"CC(C)(C(=O)NC[C@@H](O)Cc1ccccc1)n1cc([N+](=O)[O-])cn1
",1.2462,0.592337616714,2.9715953154688184
"C[C@@H]1[C@@H](C)O[C@H](C)[C@@H]1C(=O)N[C@@H]1CCC[NH2+][C@@H]1C
",0.2764,0.761968369991,5.097890263185909
"C[NH2+][C@H](C)c1ccc(N2C[C@H](C)[C@@H](C)C2)cc1Cl
",2.6864,0.888947706144,4.192129574110068
"[NH3+]Cc1ncoc1CC1CCCCC1
",1.5393,0.8024194654250001,3.461238184191199
"O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc3c(c1)OCCO3)n1nc(-c3ccncc3)nc1N2
",4.527,0.443350298135,3.618405518226832
"Cc1cnc([C@@H](NC(=O)N[C@@H](C)C(C)(C)C)C2CC2)s1
",3.63642,0.8675557179760001,3.5864587228262095
"COc1cc(Br)cc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])c1O
",3.2348,0.649255145183,3.038437188449248
"Cc1c(C(=O)NC[C@H](c2c(F)cccc2F)N(C)C)cnn1-c1ccccc1F
",3.63072,0.6673816965230001,2.8222608770559687
"O=c1c(Cl)c(Cl)cnn1C[NH2+]C1(c2ccc(F)cc2)CCCC1
",2.6796,0.91113254852,3.4195972877667344
"C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(Br)cc1
",4.3492,0.55847795977,2.6721153038457306
"C[C@H](c1ccccc1F)N(C)C(=O)CC[C@@H]1CCCO1
",3.3043,0.812865368582,2.8883089612670148
"C[C@@H](C(=O)NCc1ccccc1Cl)S(=O)(=O)[C@H](C)c1ccc(F)cc1
",3.6598,0.805389375491,2.963882701987579
"CC(C)c1nnc(NC(=O)[C@H](C)Sc2ccccn2)s1
",3.1758,0.8469365493819999,2.7829320531239836
"COc1cccc(C(=O)NCCc2nc3c(s2)CCCC3)c1OC
",3.0116,0.864102553945,2.257662235428146
"CC[C@@H](C)N(C)C(=O)NCc1cc(F)ccc1Br
",3.5281,0.884125692476,2.6570434969112746
"O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
",4.0821,0.484700030269,2.216385617538931
"CCOC(=O)c1cc2ccsc2n1CC(=O)N1CCCCCC1
",3.2821,0.792743922401,2.370209003743064
"O=C(C[NH+]1CC=C(c2ccccc2Cl)CC1)NNC(=O)C1CC1
",0.5694,0.718503385502,3.872273849810352
"COc1ccc(OCCN(C)S(=O)(=O)c2cccc(Cl)c2)cc1
",3.0481,0.756878854848,1.8381900133584492
"CCO[C@H]1C[C@H]([NH+](C)Cc2cnc3ccc(C#N)cn23)C12CCCC2
",1.95848,0.910940106146,5.167262372011642
"CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(O)c1
",4.2005,0.496595366134,2.0585087375682445
"CC(C)S(=O)(=O)[C@@H](C)C(=O)NC[C@@H](O)c1ccccc1Cl
",1.7013,0.836228492634,3.0452333297642897
"COc1cccc(/C=c2/s/c(=C\[N+](=O)[O-])n(C)c2=O)c1
",0.2989,0.616182378415,2.746676354831997
"COCC(=O)N1CCC(C(=O)NCCCc2nc(C)c(C)s2)CC1
",1.6937400000000002,0.763530644134,2.305387109386114
"O=C(C1=NO[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12)c1cccs1
",3.0284,0.514384497948,3.2692636754735296
"C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)NC1=S
",3.2260000000000004,0.313776835085,2.4421943624085216
"COc1cc(OC)cc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1
",3.78142,0.845971681565,2.0331660428096807
"CNC(=O)c1ccc(Cl)cc1NCC(=O)OC
",1.2845,0.8059744504240001,1.9503134045830317
"CCCSC[C@@H]([NH3+])[C@@H](C)CC
",1.7862,0.618303427449,4.333897139914375
"O=C(Cn1c(=O)oc2cc(Br)ccc21)NCc1ccco1
",2.2664,0.7839633104829999,2.244777466586017
"CN(C)c1ccc(NS(=O)(=O)c2cccc(N)c2)cc1
",2.1356,0.849330528977,1.8546542569299
"C[C@H]1CN(C[C@@H]2CCC[NH+]2CC(=O)NC[C@@H]2CCCO2)C[C@H](C)O1
",-0.5619,0.7083610983409999,4.851535204186768
"CCCc1cc(NC(=O)C(=O)NC[C@@H](C)CO)n(C)n1
",0.0557,0.660385191211,3.0000624560543847
"COc1cnc(NCc2cc3n(n2)CCC[NH+](CC(C)C)C3)nc1
",0.7384,0.8308869590610001,4.26294992173212
"O=C(c1ccc(N2CCCCCC2)nc1)N(C1CCCC1)C1CC1
",4.0092,0.8084299812569999,2.2321917050889186
"C[C@H](C(N)=O)N1CC[NH+](Cc2ccc3c(c2)CC(C)(C)O3)CC1
",-0.0256,0.843861149114,4.1933887573547315
"CCC(CC)[C@H](CO)Cc1ccccc1
",3.2738,0.7443941716320001,2.488994431481517
"C=CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC
",2.4633,0.216696707753,2.7900034749826137
"Cc1nn(C)cc1CN1CCN(C(=O)c2cnn(CC(=O)[O-])c2)CC1
",-1.36708,0.7010819260979999,2.79975453287994
"CCc1ccccc1NC(=O)C(=O)N[C@@H](C)C[NH+]1CCC[C@H](C)C1
",1.007,0.714715479013,4.224985214485452
"C=CCn1c(C)cc(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)c1C
",4.9040599999999985,0.604213366702,2.3495936622771474
"O=C(NC[C@@H]1COc2ccccc2O1)N1CCSCC1
",1.5848,0.907708029947,2.8077922691791155
"C=CCOc1ccccc1C[NH+]1CCC[C@H](N2CCNC2=O)C1
",0.8239,0.77584335501,4.279834874227465
"CN(CCc1cnccn1)C(=O)Nc1ccc(F)cc1
",2.3221,0.931743396253,2.0828485889137056
"CC(C)c1noc(CCNC(=O)N(C)Cc2ccc(Br)cc2)n1
",3.3396,0.818013186627,2.302345542204604
"COC(=O)c1ccc(NC(=O)CO)cc1
",0.404,0.721811091463,1.5810081657082298
"Cc1cc(S(=O)(=O)[N-]c2ccc(Br)nc2C)sc1C
",4.22496,0.7392645600100001,3.8252362738412575
"N#Cc1ccc2c3c(cccc13)CC2
",2.81008,0.605719710714,2.1701620115833222
"O=C(Nc1ccccc1)c1cccc2c1N[C@@H](c1ccc(O)cc1O)[C@H]1CC=C[C@H]21
",5.1766,0.441065154774,3.3556801745769067
"Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)c12
",3.71812,0.629949359897,3.4065488756113766
"Nc1nc(-c2ccc(F)cn2)ncc1C[NH3+]
",0.0018,0.7661330381139999,3.1181884753483318
"COc1cccc(-n2c(SCC(=O)N3CCC(C)CC3)nnc2-c2ccccn2)c1
",3.6885,0.547771467749,2.290727613640048
"CC(C)[NH2+]C[C@@H]1CCCN1c1cc[nH+]cc1Cl
",1.0947,0.8703415773469999,5.053498498913762
"C[C@H]1C[C@H](c2ccccc2F)N(C(=O)Nc2ncnn2C)C1
",2.5692,0.925078631766,3.413749809131104
"CCN(C[C@H]1CCOC1)C(=O)CCc1nc(C(C)(C)C)no1
",2.1847,0.8079105190449999,3.0644725819522685
"COc1ccc([C@H](CNC(=O)c2ccc(-n3c(C)ccc3C)cc2)N2CCOCC2)cc1
",3.90604,0.5936837074719999,2.6691947464256622
"CSc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1
",3.09608,0.65402047743,2.503071121752088
"Cn1cnnc1SCC(=O)Nc1ccc(Cl)cn1
",1.5943,0.870576324471,2.218330358118612
"Cc1ccccc1OCCn1c(-c2cccs2)noc1=O
",2.95222,0.7200559808570001,2.269517517027378
"C[C@@H](c1ccc(Cl)cc1)N(C(=O)[C@@H]1COCCO1)c1ccccc1
",3.8496,0.81776381007,3.0197578857757716
"COc1cccc(N2CCc3cc4ccc(C)cc4[nH+]c32)c1
",3.66512,0.700700393479,3.093977443725219
"O=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1N1CCOCC1
",3.6372,0.598867329554,2.4584650387611
"CCc1cc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+](C)C)sc1C
",2.24312,0.808569469828,3.4950974133709147
"O=C(N/C(=C/c1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1
",1.187,0.756495476567,2.287060873080625
"CC(C)NC(=O)Nc1ccccc1C(=O)NC[C@H](C)Oc1ccccc1
",3.4138,0.6975313290299999,2.364067439202829
"Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(Cl)cc1
",2.8809,0.916654993557,2.54414437238367
"O=C(NC[C@H](O)c1ccco1)N[C@H]1CC2(CCC2)Oc2ccccc21
",3.0587,0.7879784153939999,3.727708736707841
"O=C(Cn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1cc(F)ccc1F
",3.0251,0.7361299773100001,2.3850094683888456
"Cc1nc(N2CC=CCC2)ncc1C(=O)NC1CCCCC1
",2.61382,0.8692531455700001,2.5497673475713736
"COC(=O)c1sc([N-]S(=O)(=O)c2cc(C)ccc2C)nc1C
",3.24906,0.785097622709,3.1735504758308237
"CC[C@H](Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc(O)cc1O
",2.4472,0.456499564101,2.7411477136894082
"CSCC[C@H](NC(=O)c1c(C)oc2c1CCCC2)c1cc(=O)[nH]c(-c2cccnc2)n1
",3.83632,0.563115085786,3.5152973536055936
"C=CC(=O)N[C@H]1CCS(=O)(=O)C1
",-0.5243,0.617977323892,3.0724254015579664
"CN(Cc1ccccc1)C1(C(=O)N2CCSCC2)Cc2ccccc2C1
",3.2314,0.8169836516169999,2.5899885987754026
"Cn1c([O-])c(C(=O)Nc2ccc(F)cc2)c(=O)c2ccccc21
",2.0035,0.790415635124,2.3364806383584504
"CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1
",3.4050800000000003,0.8896187972249999,1.7954876095122962
"O=C(Nc1cccc(OCCn2cccn2)c1)c1scnc1C1CC1
",3.5483,0.6876705774099999,2.537776631329436
"C[C@@H](Cc1ccccn1)NS(=O)(=O)CCN1C(=O)CCC1=O
",0.081,0.735774787853,2.9204793915361265
"Cc1csc(Sc2ccc(NC(=O)CCn3nc4ccccn4c3=O)c(C)c2)n1
",3.74934,0.494043954688,2.588559638852088
"NC(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1
",1.932,0.754274930194,2.168667645618978
"O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C1=c2ccccc2=[NH+]C1
",-1.1081,0.4625527019340001,3.2044638969915846
"C[C@H](SCC(=O)NCCC1=CCCCC1)c1nc2ccccc2[nH]1
",4.3638,0.703335311548,2.945260710074212
"Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(CNC(N)=O)cc1
",2.8294200000000003,0.783777165483,2.112396258801077
"[NH3+]CCc1noc(-c2cc(C(F)(F)F)ccc2F)n1
",1.6789,0.8742638998710001,2.9730791210393104
"O=C(c1cccc(F)c1)N1CCN(C(=O)c2cccnc2Nc2cccc(F)c2)CC1
",3.7016,0.677076839797,2.1053377571892598
"COc1cc(C)cc(C(=O)N2CCC[C@H]2c2cnn(C)c2C)c1O
",2.72844,0.935360792836,2.902316294489795
"Cn1ccc(NC(=O)CCl)n1
",0.5974,0.6786714896930001,2.3460864901433838
"O=S(=O)(Cc1ccccc1Cl)NCC[C@H](O)c1cccc2ccccc12
",4.0363,0.617399768497,2.5917976331480936
"CC(=O)N1CCC[C@@H](c2cc(CCO)n(C)n2)C1
",0.6808,0.874415410356,3.0890446507574283
"COc1ccccc1[C@H](CC[NH2+][C@@H]1C[C@@H](C)N(C)C[C@H]1C)c1ccco1
",3.1023,0.817427800448,4.398568414386299
"COc1ccc(C)cc1[C@@H](N)C[NH3+]
",0.24532,0.718564559879,3.2335533703787336
"CC(C)[C@@H](NC(=O)c1cccs1)/C([O-])=N/S(=O)(=O)C1CCCC1
",1.5337,0.622173249462,3.5669417449920946
"CC[NH+](CCn1cccn1)[C@@H](C)c1cc2ccccc2o1
",2.2953,0.754918695599,4.076901297206684
"C[C@@H](c1cccc(S(N)(=O)=O)c1)[NH+](C)[C@@H]1CC[C@@H](C)C1
",1.0983,0.885344473678,4.438335801395157
"COc1ccc(C(=O)Nc2ccccc2F)c(OC)c1
",3.0952,0.92069169384,1.5385218393474815
"Cc1n[nH]c(C)c1CNc1cc(C2CC2)ncn1
",2.3060400000000003,0.865733160969,2.689691444091462
"CC[C@H](C)[C@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",3.1096,0.599494050195,3.242413852988322
"CCSc1ccc(NC(=O)C(=O)NC2CCCCCCC2)cn1
",3.3612,0.641283475245,2.230725786959848
"O=C(CCc1cccc(F)c1)N1CCN(C(=O)c2ccccc2F)CC1
",2.882,0.836624552612,1.857938013372184
"CSCC(=O)NNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl
",2.093,0.8398043709530001,3.1872652250032774
"C[C@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ccccc2c1
",3.7513,0.563705572433,2.6424656494356977
"Cc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCC4)c(=O)c23)cc1
",3.97374,0.747456290559,2.3350802171143883
"CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(C#N)c1
",3.63568,0.7002036024539999,2.0447530169119315
"Cc1ccccc1/C=N/NC(=O)c1ccn(Cc2cccc(Br)c2)n1
",3.76622,0.510995078874,2.218182005407412
"Fc1cc(Br)cc(C[NH+]2CCC[C@H]2CCCCl)c1
",3.1545,0.777616162161,4.697847570535881
"COCCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)S2
",4.1916,0.539095678745,2.316452435364494
"Oc1cccc(CN2CCOC3(CCC3)C2)c1
",2.1471,0.8522168119050001,2.7506644722261644
"CC(C)CSCC(=O)N1CCNC1=O
",0.9274,0.771484137932,2.568782205125336
"Clc1ccc(Cn2cccn2)cc1Cl
",3.2382,0.757288328713,1.8735855856921384
"CCc1n[nH]c(=S)n1NCc1c(OCc2ccccc2F)ccc2ccccc12
",5.1180900000000005,0.400519213239,2.487199536905841
"CC[NH2+][C@H](Cc1ccc(O)cc1)c1cccc(Cl)c1
",2.9127,0.858252037028,3.3069263734182344
"CSCC[C@H](C(=O)Nc1cc(F)ccc1C)N1C(=O)c2ccccc2C1=O
",3.49052,0.75489801616,2.625408109680457
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)[O-]
",0.1178,0.673251260754,3.5917565550834105
"COc1nc2ccccc2cc1[C@H]1c2[nH+]c[nH]c2CCN1Cc1ccoc1
",3.1263,0.5983431054330001,3.957317301988149
"COc1ccc([C@@H]2C[C@H](C)N(Cc3ccc(CO)o3)C2)cc1
",3.1585,0.908382786282,3.069636303282113
"CCc1cccc(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)c1
",3.2510000000000003,0.779082899359,1.9298337089673936
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCCc2c[nH]c3ccccc23)C1
",1.6724,0.752407879068,3.742255915872388
"COC[C@@H](O)C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1
",-0.693,0.559774945951,3.971398321077733
"Cc1ccc(C(=O)NNC(=O)N[C@H](C)CCc2ccccc2)o1
",2.5533200000000003,0.740025728919,2.5210979918221863
"O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)C1CCC1
",3.0999,0.607250838573,1.9734857783721296
"CCc1nncn1CCNC(=O)c1cc(F)c(F)c(F)c1F
",1.8269,0.52352020053,2.6407710494944485
"c1cc(N2CCCCC2)nc(N[C@H]2CCC[NH2+]C2)n1
",0.6046,0.853259100256,3.755490475982337
"CS(=O)(=O)CCC(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)[O-]
",-0.6693,0.715973647626,3.8563168090250266
"CONC[C@H]1COc2ccccc21
",1.3136,0.71758150878,3.1580363431953904
"COCCN(CC(=O)[O-])C(=O)N1CCC[C@@H]1C
",-0.711,0.667362795648,3.3489880474087452
"Cn1cc(NCc2cccc(F)c2F)cn1
",2.3104,0.8661966261730001,2.180431552271408
"Cc1ccc([C@H](C)[NH2+]C[C@H]2CCCN(c3ncccn3)C2)cc1F
",2.46512,0.915890012097,3.772388655006541
"Cc1cc(CCC(=O)NC2(C#N)CC2)ccc1Br
",2.8625,0.922708433376,2.326347922067267
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1cccc(CN2CCCC2=O)c1
",3.8498,0.7895458530220001,3.0520923667635635
"CN(CC[NH+](C)C)C[C@@H]1CCC(C)(C)[C@H]1[NH3+]
",-0.8906,0.660629143337,5.443662520344788
"O=[N+]([O-])c1ccccc1CN[C@H]1CCCSc2ccccc21
",4.3116,0.646663772236,2.708133158875347
"CSCc1ccc(C(=O)Nc2cc(C)c(C(=O)[O-])s2)cc1
",2.53532,0.917374476909,2.6119924267982166
"CCOc1ccc(NC(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)cc1
",3.0588,0.898742775709,2.633811872994066
"Cc1ccc2ncc(C(=O)Oc3cccc(N4CCCC4=O)c3)n2c1
",2.9887200000000003,0.539631922638,2.430732005407412
"C[NH2+][C@@H](c1ccc2c(c1)C[C@@H](C)O2)c1cc(C)c(Br)s1
",3.4250199999999995,0.8805632548610001,4.281185060168113
"O=C(N[C@@H](c1ccccc1)c1ccccn1)c1cccc2c1OCCO2
",3.3722,0.771659514429,2.6049663266167844
"Cc1c(F)cccc1NC(=O)[C@@H]1Cc2cccc(F)c2O1
",3.21542,0.907473131168,2.64185073307252
"C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+][C@@H](C)c1ccccn1
",0.6005,0.8033776008210001,5.282821271972644
"CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)NCc1ccc(C)cc1
",1.95414,0.480557239875,2.5352217423959367
"Cc1ccccc1-n1cc(C(=O)N2C[C@H](C)OCC2(C)C)cn1
",2.82022,0.8506186585559999,3.1288423631239617
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)CCN1C(=O)CCC1=O)C2
",1.8565,0.811463769383,4.175651236329623
"C[C@H]1CCC[C@@H](C)N1C(=O)c1c(Cl)cnn1C
",2.4766,0.772685224685,3.2496538709841696
"CNc1ccc(Oc2ncnc(OC)c2[N+](=O)[O-])cc1
",2.2274,0.66144141015,2.368930081105724
"COc1ccccc1CS(=O)(=O)Cc1noc(-c2cccs2)n1
",2.9217,0.67376234323,2.4074887240227842
"CCn1ncc(NC(=O)[C@H](C)n2cc3c(n2)c(C)nn3C)c1C
",1.80274,0.8012362523559999,3.228491195541544
"C=CC[NH2+][C@H](CC(=O)Nc1ccc(C)c(C)c1)C(=O)[O-]
",-0.5000600000000001,0.684313960799,3.8977393791313086
"Cc1ccc(C(=O)N2CCC[C@H]2c2cc(C(C)C)on2)cc1
",4.08372,0.8254235322419999,2.71868498890016
"CC1(C)C([C@@H](O)c2ccc(-c3ccccc3)cc2)C1(C)C
",5.0692,0.7982651503489999,2.4904762460073986
"Cc1nnc2n1CCC[C@H]2NC(=O)N[C@H]1CCCC[C@@H]1Cc1ccccc1
",3.52212,0.848334999815,3.4295550832288324
"CN(c1ccccc1)c1ccccc1NC(=O)COC(=O)[C@@H]1COCCO1
",2.3516,0.7876442227670001,2.7898402753609304
"Cn1cc([C@](C)(O)CNC(=O)[C@@H]2CCCC[NH+]2Cc2ccc(F)cc2)cn1
",0.5205,0.703152915962,4.5483300793852415
"OCC(CO)[NH2+][C@H](c1ccc(Br)cc1)C1CC1
",0.8168,0.740095225051,3.970418097931765
"Cc1ccccc1/N=C(\N)NC1=N[C@H](CC(=O)Nc2cccc(Cl)c2C)C([O-])=N1
",2.01844,0.5274059268010001,3.5755115821841734
"COCCCNC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
",1.2466,0.7025854003120001,2.837932095004687
"C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(N)=O
",2.688,0.6563743115699999,2.6369592102721717
"C[C@H](NC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1)C1CC1
",1.5318,0.862232596625,2.9098380563100665
"CCN1CCN(C(=O)[C@H](C)Sc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
",3.4001,0.5411218268600001,3.0039159410258094
"O=c1[nH]c(N2CCc3ccccc3C2)nc2c(-c3ccccc3)csc12
",4.2143,0.559867186814,2.478723395557568
"Cc1cc([S-])nc(-c2cccnc2)n1
",1.75282,0.525316946762,2.9583313549229064
"CN(C)c1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1
",4.489,0.6208054126129999,2.1539886281658407
"COc1ccc(/C=C2\N=C(/C=C/c3ccccc3)OC2=O)c(OC)c1
",3.7134,0.599884303911,2.383528159253565
"C[C@H](c1ccncc1)[C@H](Br)[C@@H]1CCOC1
",2.9851,0.779726943505,3.685741407333152
"C[C@H]1CN(S(=O)(=O)N[C@@H](c2ccccc2)C2CC2)C[C@H](C)O1
",2.0813,0.90584652009,3.2830132316862564
"CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(c1=O)S[C@@H](C)C2
",3.3089,0.608626378345,2.975078714229173
"C[C@H]1COCCN1Cc1ccc([N+](=O)[O-])o1
",1.4085,0.581358663068,3.007990007806152
"CNC(=O)CN(C)C(=O)NCCOCC(=O)[O-]
",-2.8597,0.49115837093,2.8908327356867116
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NNC(=O)c1cccs1)C2=O
",1.0098,0.557110907393,3.592325934510038
"Cc1ccc([C@@H]([NH3+])Cc2ccc(F)c(F)c2)c(F)c1
",2.93802,0.876348759513,3.0820339671065984
"CCNc1cccc(CN2CCC[NH+]3CCC[C@@H]3C2)[nH+]1
",0.1855,0.843650954038,5.577919149383981
"CCN(c1cccc(F)c1)[C@@]1(C[NH3+])CSCCC1(C)C
",2.7958,0.920495270929,4.171552572604503
"O=C(NC[C@H]1COc2ccccc2O1)Nc1ccccc1
",2.6481,0.907382851282,2.290452646686516
"O=C1[C@@H](c2ccsc2)N(c2ccc(Cl)cc2)C(=O)CN1c1ccccc1F
",4.6617,0.612664734095,2.858693168621516
"CCOc1cc(NC(=O)/C=C/c2ccc(C(=O)NC)cc2)ccc1OC
",3.1054,0.7397444077349999,1.9153763809283608
"COc1nc(N/N=C/c2cc(Br)ccc2OC)nc(N2CCOCC2)n1
",1.9339,0.559985600272,2.5289230279251993
"C[C@@H](Nc1ccc2c(c1)OCCCO2)c1nc(C(C)(C)C)no1
",3.7015,0.904680777596,2.951121187088459
"COc1cccc(C(=O)N2CCc3nc(C4CC[NH+](C)CC4)ncc3C2)c1
",1.0758,0.893698844958,3.299049630477076
"CC(C)[C@@H](CO)[NH2+][C@@H]1CCCS[C@H]1C
",0.8508,0.7454324126559999,5.244860411741381
"COCCCN(C)C(=O)Nc1cccc(C#N)c1
",2.05848,0.813452153163,2.042845887530376
"Cc1cc(C)c(CN2CCN(Cc3[nH+]ccn3C)CC2)cc1C
",2.08226,0.867175426549,3.1754810747489817
"Cc1c(Cl)cnc(NC(=O)COC(=O)CSc2ccc3c(c2)CCC3)c1Cl
",4.45952,0.5232498767939999,2.499203897060694
"Cc1ccc(-n2cc(C[NH+]3CCC(CO)(Cc4ccccc4)CC3)cn2)cc1
",2.58082,0.692729502024,3.3058790268390243
"O=C(CS(=O)(=O)Cc1coc(-c2ccccc2)n1)NCc1ccco1
",2.1658,0.694888589266,2.3850916207920267
"COc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
",2.8788,0.8717306282739999,1.8970656901335976
"CC1(C)O[C@H]2CS(=O)(=O)C[C@@H]2O1
",-0.0651,0.555271049271,3.962024356404292
"COC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
",1.9517,0.8618450974549999,1.5881474013969663
"C[NH+](C[C@@H](O)COc1ccc(C#N)cc1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",-0.22162,0.7305618473759999,4.460456306497234
"CC(C)N1C[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3)C2=O)CC1=O
",1.5551,0.910097766534,2.9738241822719984
"Cc1ccc(F)cc1NC(=O)N[C@H](C)C(C)C
",3.30012,0.8186083697319999,2.2786927296829926
"Cc1ccc(-c2noc([C@H](C)[NH+](C)C3CCCCC3)n2)nn1
",1.74342,0.938511321438,4.260383556029367
"COc1cc2c(cc1OC)CN(C(=O)NCc1cn3c(C)cccc3[nH+]1)CC2
",2.34692,0.755026087135,3.2647946600472784
"Cc1cc2nc(CSc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2o1
",5.04312,0.529572750959,3.977516239714793
"Cc1cccc(N2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)CC2=O)c1
",3.4753199999999995,0.913747729351,2.4529523840190777
"C[C@@H]1Oc2ccc(NC(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cc2NC1=O
",0.5931,0.665675362435,4.189012080157093
"Cc1csc(Cc2noc([C@H]3C=C[C@H]([NH3+])C3)n2)n1
",1.07932,0.851521579514,4.438431837852277
"COc1cc(C[NH+]2CCC(Nc3ccc(F)cc3)CC2)cc2c1OCCO2
",2.2649,0.8458063420370001,3.3268334594037463
"Cc1cc(F)cc(C(=O)Nc2ccccc2OCc2cscn2)c1
",4.42192,0.714511006982,2.144228121715772
"Cc1ccc(NC(=O)N[C@H](C)c2cccc(Cl)c2)cc1S(C)(=O)=O
",3.93462,0.8311602672930001,2.413824632305825
"C=C(C)CNC(=S)N1CCN(c2ccccc2F)CC1
",2.3983,0.6811296619499999,2.2190059052815467
"CN(C(=O)CSc1nc2ccccc2n1C)[C@@H]1CCS(=O)(=O)C1
",1.3109,0.7839122447519999,2.8122565458162683
"O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccccc1
",3.8582,0.405922141615,2.191599966889001
"COc1ccc(N(C)C(=O)c2cc(C)cc(C)c2O)cc1F
",3.4333400000000003,0.925138290801,2.1549945436274367
"CC[C@H](O)C(=O)N1CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C1
",2.4837,0.83308719365,2.8905989492886146
"CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1
",3.4556,0.54240909268,2.9552250977715406
"C[C@H](C[NH+]1CCCCC1)Nc1ncc([N+](=O)[O-])cc1Br
",1.6215,0.6344346635320001,4.398572987189917
"CC(C)(CNS(=O)(=O)c1ccc(F)cc1)[C@@H](O)c1ccccc1
",2.8638,0.845264758204,2.59592636037671
"C[C@H]1CCCCN1c1nc2nc(CC(=O)[O-])cc([O-])n2n1
",-1.1309,0.7400283990909999,4.067751124206808
"Cc1cccc(/N=N\c2c(C)nn(-c3ccccc3)c2N)c1C
",4.79516,0.6753178348379999,2.4537748025596318
"Cc1c(NC(=O)/C=C/c2ccncc2)cccc1N1CCOC1=O
",2.99852,0.8690259965899999,2.3846254461304865
"Cn1c(-c2ccc(Cl)c(Cl)c2)c[nH]/c1=N\C(=O)c1cccc([N+](=O)[O-])c1
",3.9763,0.5219568323089999,2.8212275663867388
"COc1ccc(C)cc1NC(=O)C(=O)NCc1cc[nH+]c(N(C)C)c1
",1.13862,0.807692416274,3.034352239521124
"CN(Cc1cccc(C(N)=O)c1)C(=O)[C@H]1C[C@@H]1c1ccccc1F
",2.6867,0.914129430514,2.8190737146581157
"OCC1(C[NH2+]C2CCN(CCc3ccccc3)CC2)CCOCC1
",1.046,0.794740420719,3.170678524466725
"CCC[C@H]1[C@@H](C)CCCN1C(=O)NCc1nc(C(F)(F)F)cs1
",4.2721,0.846119309184,3.513861510277981
"COc1ncccc1CNC(=O)NC[C@@H](C)N1CCc2ccccc21
",2.3406,0.84796837935,2.758785076326772
"COC[C@@](C)(NC(=O)Nc1ccncc1)c1ccccc1
",2.7649,0.8825810847259999,2.729678999043836
"CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)[C@H]1C[C@H]1c1cccc(F)c1
",3.6797,0.7591503854880001,2.8766372376037097
"CCn1cnnc1C1CCN(c2cc(C(C)C)[nH+]c(C(C)C)n2)CC1
",3.1379,0.825359776622,3.6033299174953233
"CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)NC3=O)c2C)cc1
",4.76064,0.752899117444,2.3446650823304904
"CCOc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1
",4.03872,0.8300974754699999,2.341962908117477
"COCCN(C)C(=O)c1cc(OC)c(C)c(OC)c1
",1.73062,0.7933429200309999,2.016502337189676
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)N[C@@H]1CCc2ccc(F)cc21
",1.7244,0.8498908148600001,3.6425042031566006
"Cc1cc(NC(=O)CC[NH+](C)CCO)no1
",-1.18138,0.6032538688920001,4.1347872106033545
"Cc1cc(C)nc(/N=C(/N)NCc2cccs2)n1
",1.89094,0.6572539006600001,2.664323118299608
"CN(CCN(C)c1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)COC2
",2.2501,0.839711971255,2.4813985123326834
"CC[NH+](CC)[C@H](C)CNC(=O)C[C@@H]1c2ccccc2CCN1C(C)=O
",0.9518,0.7837048982449999,3.952839194216576
"C#CCNCC(=O)NCCC[NH+]1CCCC[C@@H]1C
",-0.8272,0.428313811984,4.7165833171422165
"CCOc1cc(F)ccc1NCc1cc(F)c(O)c(F)c1
",3.8203,0.8540208817630001,2.1570292968247418
"O=C(CCc1ccc(O)cc1)N/N=C\c1coc2ccccc2c1=O
",2.5815,0.551845270465,2.2374204669458724
"Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)N[C@H](C)c3cccs3)cnc12
",3.5619400000000003,0.556424079903,3.0145537291136564
"Cc1cc(C)n2nc(C(=O)NCC3(c4ccc(F)cc4)CC3)nc2n1
",2.3418400000000004,0.7927147936319999,2.5182068405722475
"N#Cc1ccc(C[NH+]2CCC3(CC2)C[C@@H]3c2nnc(-c3cccc(F)c3)o2)cc1
",3.09998,0.7352722327969999,4.446521923088451
"C[C@@H](CC(=O)N1CCC(c2nncn2C)CC1)Cc1ccc(Cl)cc1
",3.4434,0.802964829175,2.8162167122964337
"C[C@@H]1CC(=O)CC[C@@H]1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.2780000000000005,0.842325281356,3.465254663083233
"Cn1c(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1ccco1
",5.566,0.372871840152,2.7895151937041365
"Cc1ccoc1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",2.96612,0.916308587594,2.1610746591936376
"CCC(CC)[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1
",1.8303,0.818152717728,2.783362740581019
"Cc1ccc(C)c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c1
",4.31554,0.730754449985,1.968049628743064
"CC1=C(C#N)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1
",3.94058,0.811836181944,2.9017477343763005
"C[C@H]1CCN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)[C@@H]1c1cccc(F)c1
",1.9838,0.875978147636,4.4436463806022335
"CC1(C)CCSC[C@@H]1[NH2+]CCC[NH3+]
",-0.2865,0.628696812571,5.706904359389722
"CCS[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(C)C
",3.4160000000000004,0.823638842563,2.9626515287567163
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H]1CCC(C)(C)c2ccccc21
",3.8298,0.8190681606970001,3.655270051197581
"COc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1OC
",2.9873,0.829456253002,2.106772109006279
"Cc1cc2c(C)cc[n+](CCCS(=O)(=O)[O-])c2cc1C
",1.98786,0.642886272647,3.219013231288873
"C[C@@H](CCl)CS(=O)(=O)N(C)C[C@@H]1CCCO1
",1.3019,0.6909122244689999,3.5251067063912997
"CCCNC(=O)[C@@H](C)NC(=O)Cc1c(C)nn(-c2ccccc2)c1C
",2.0625400000000003,0.812194154409,2.4901656783334603
"O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1C(=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O
",-0.5688,0.553966153546,5.602137305571288
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1CC(=O)N1CCCC1
",-2.3480000000000003,0.636319556205,4.99682493317191
"COc1cccc(CSc2nccn(-c3ccc(C)cc3)c2=O)c1
",3.84182,0.64225061972,2.0714475197090816
"Cc1cccc(C(=O)N2CC[C@H](C)[C@@H](O)C2)n1
",1.23292,0.804388807927,2.9486393829744912
"O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
",3.4422,0.433745694581,3.4726336138075786
"O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.7227,0.856629026116,3.067839696271093
"COc1ccc2c(c1)OC[C@@H](C(=O)N(C)Cc1cccc(SC)c1)C2
",3.6268,0.746465320643,2.7757098867276357
"Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2sccc21
",3.4812199999999995,0.690248150983,2.2972525730646325
"COc1cccc(CN(C)Cc2ccc(C)s2)c1
",3.69712,0.790970177058,1.9247891816480247
"Nc1ccc(C(=O)[O-])cc1O[C@@H]1CCOC2(CCC2)C1
",1.1128,0.846863416435,3.9718884207466383
"C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc2c(c1)OCO2
",3.3384,0.769434970187,2.7943855749360353
"O=C(NCc1ccc2c(c1)OCO2)c1cnc2scc(-c3ccc(F)cc3)n2c1=O
",3.2208,0.536738879529,2.4512395499795687
"C[C@H]1CCN(C(=O)c2ccc(C(=O)OC(C)(C)C)cc2)C[C@H]1n1cc[nH+]c1
",2.9808,0.772611346428,3.8695763145267854
"COc1ccc([C@H]2CC(c3ccc(I)cc3)=Nc3nnnn32)cc1
",3.4002,0.5849585687,2.8913220287555297
"C[NH+](CC(=O)Nc1ccccc1C(N)=O)Cc1cccc(C(F)(F)F)c1
",1.4577,0.731211535321,3.345088356699378
"C[C@H]1[C@@H]([NH3+])CCN(Cc2ccncc2)[C@H]1C
",0.9224,0.8173048813060001,4.024397694110126
"CC[C@H]1CC[C@](C[C@@H]2CCCc3ccccc32)(C(=O)[O-])C1
",3.443,0.8319997033059999,3.8523897622708883
"C#CCCN1CC[NH+](Cc2cnc(N3CCOCC3)nc2)CC1
",-0.963,0.7442720395929999,3.771647465281527
"O=C(Cn1ccc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.0832,0.648205954343,2.0698748116311165
"COC(=O)C1=C(C)N=C(c2ccc(OC)c(OC)c2)[C@H]1[C@@H]1C(=O)Nc2c(Cl)cccc21
",3.959,0.6866272203229999,3.428781612641787
"Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1
",2.93136,0.7285235538320001,2.9249927966920506
"C[C@@H](CN1CC[NH+](C)CC1)[NH2+][C@H]1CCN([C@@H](C)c2ccccc2)C1
",-0.3959,0.7697324267919999,5.012186771915691
"CCCCCNC(=O)NC1CC[NH+](CC(N)=O)CC1
",-0.9916,0.470488237112,3.6147702787930234
"O=C1Nc2ccc(Br)cc2/C1=N/c1ccc(C(=O)[O-])cc1
",1.8855,0.908915329839,2.912738535686408
"COC(=O)C[C@H](NC(=O)[C@@H]1CN(C)CCO1)c1ccc(C(C)(C)C)cc1
",2.0351,0.8159481895640001,3.1373098399855768
"COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc([N+](=O)[O-])o3)c2)c1
",3.6265,0.306973129036,2.3532776794949584
"COc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1
",3.91612,0.691942955766,1.9173643505495104
"N#Cc1cccc(CNC(=O)N(Cc2cccnc2)C[C@H]2CCCO2)c1
",2.84408,0.862616844087,2.7319604956056907
"O=C(N[C@@H]1CC(=O)N(C2Cc3ccccc3C2)C1)c1ccsc1
",2.2462,0.942547004193,2.8618375626073127
"COc1ccc(NC(=O)[C@H](C)Sc2nnc3ccc4ccccc4n23)cc1OC
",4.019,0.468371815253,2.6119027468428064
"CN(C(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1)c1ccccc1
",2.777,0.936820415187,2.5856962821491947
"C=C1C[C@H](O)C[C@@]2(C)CC[C@@H](C(=C)C(=O)[O-])C[C@H]12
",1.426,0.600699947026,4.830235431995634
"Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1
",2.27822,0.447371146162,2.9351274336925983
"Cc1cccc(CNC(=O)Cn2nnc(-c3cccs3)n2)c1
",2.02642,0.78579666136,2.1547538860329123
"Cc1nc(C)c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])s1
",-0.95706,0.757689390707,3.31557951719837
"CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1
",3.339,0.60584119958,2.6099171210076038
"Cc1ccc(-c2noc([C@@H](O)CC(C)C)n2)nn1
",1.91452,0.894516206243,3.1504080353728123
"O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2s1
",3.2943,0.789234731805,1.8363258398520923
"O=C(Nc1cccc(-c2cnco2)c1)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O
",4.64,0.601305736825,2.8847765771204834
"Fc1ccccc1N1CCN(Cc2cnc(Cl)s2)CC1
",3.2578,0.852976911742,2.140202532791968
"CNC(=O)[C@@H](C)CN(C)C(=O)c1ccc(F)c(C(F)(F)F)c1
",2.2986,0.8670477592170001,2.7944215698065196
"COc1ccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc(C)cc2)cc1
",1.52412,0.735357531024,3.6739925870184664
"Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]
",4.29982,0.343614447064,3.7950775977911135
"C[C@H](SC[C@@H](O)CO)c1ccc(N)cc1
",1.4162,0.6723848585850001,3.1673981956953066
"CC(C)(C)[C@H](Br)CC[C@H]1CCCc2cccnc21
",5.0913,0.680155663555,3.478907009449909
"CCCC(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
",3.2258,0.868141983136,1.8036254534472071
"COCc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1
",1.91862,0.608763630524,2.241939532589217
"CCC[C@@H](C#N)NC(=O)c1cnc2ccc(C)cn12
",2.0648,0.91389304183,3.09047625247
"C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N(CCC#N)c4ccc(F)cc4)c23)C1
",4.99418,0.382060301904,3.113161897933041
"COCCOC[C@@H]1CCN(c2ccc(I)c(C)[nH+]2)C1
",1.90302,0.5648461834690001,4.015308424700287
"[NH3+]CCC[P@@](=O)([O-])C12CC3CC(CC(C3)C1)C2
",1.2256,0.778723164688,5.750284851071327
"Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1[N+](=O)[O-]
",2.68172,0.691644975598,2.51632213383402
"CC(C)C(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2CN(C)C(=O)OC(C)(C)C)C1
",2.7389,0.730076565455,3.2079797435052724
"CC(C)Oc1ccccc1[C@H]1CC(O)=Nc2nc(N3CCOCC3)sc21
",3.8905,0.851826346717,3.4242624065368665
"CC(=O)NCCc1ccc([C@@H](C)[NH2+][C@H]2CCN(C(C)=O)C2)cc1
",0.6104,0.822040069563,3.7527314622010586
"CCc1ccc(C2=CCN(C(=O)[C@H]3CCC(=O)NC3)CC2)cc1
",2.3909,0.93188009811,2.8731994872498365
"Cc1ccccc1-c1cc([C@H]2CCC[NH2+]2)ccn1
",2.45532,0.856354298794,3.705539687041898
"CN(Cc1ccncc1)C(=O)[C@@H]1CCCC[NH+]1Cc1ccccc1
",1.6776,0.915945450285,3.903711024810649
"C[C@@H](Sc1ccncc1)C(=O)Nc1cc(N)ccc1F
",2.9222,0.665252102718,2.542852108069038
"COc1ccc(CN2C[C@H](C)OC[C@H]2c2ccccc2)cc1[N+](=O)[O-]
",3.5654,0.598998987476,2.9785712400030016
"COC1=N[C@H]2Nc3ccccc3N(C)[C@@H]2[C@@H]1c1ccccc1
",3.0853,0.866868375019,3.6513141144100905
"CCCN(CC1CC1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.875,0.7229508100159999,2.1541352586944282
"CCc1nn(C)cc1CNC(=O)Nc1ccc(F)c(NC(=O)OC)c1
",2.6216,0.7704348348190001,2.395422473634836
"CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2OC)C(C)C)s1
",2.5022,0.788339236603,2.5108566482331245
"C[C@@H](C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)c1cccs1
",3.3312,0.922128909667,2.6470548896445774
"CCC[C@H]1CN(Cc2ccc(NC(C)=O)cc2)CC[NH2+]1
",1.1927,0.8590503773549999,3.466210769144805
"COc1ccc2sc(N(Cc3ccccn3)C(=O)COc3ccc(F)cc3)nc2c1
",4.4512,0.420445602143,2.2265307966639227
"Cc1n[nH]cc1C(=O)NNC(=O)c1ccnc(OC(C)(C)C)c1
",1.36522,0.748708419199,2.896012300446362
"Cn1ncc2c1CCC[C@H]2NC(=O)CCCC(=O)c1ccc(F)cc1
",3.1060000000000003,0.8094467841159999,2.7373755421989254
"O=c1oc(-c2cccs2)nn1CN1CCN(c2ncccc2F)CC1
",1.8786,0.711325424395,2.5463005512451358
"O=C(CCCCCO)N/N=C/c1ccc(F)cc1
",1.8285,0.444583845126,1.9152570549511907
"Cn1cc(C(=O)NNC(=O)Nc2ccc(F)cc2)c2ccccc21
",2.7839,0.629734462091,1.982298414849748
"CCCC[C@H]1C(=S)c2cc(C(=O)[O-])ccc2N=C1C
",2.6805,0.7899023934,3.805120061781153
"CCc1nn(C)cc1Nc1ccc(Cl)c(C#N)n1
",2.64618,0.919136847864,2.88231604137653
"Cc1ccc(N2C[C@@H](C)[C@H](C)C2)cc1N
",2.66942,0.7097786169570001,3.0526980080780466
"C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)NC1CC[NH+](C)CC1
",0.7028,0.740469123294,4.28409076911799
"O=S(=O)(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1
",3.6082,0.8224681317479999,1.918819908062417
"COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1
",1.5526,0.828817619807,2.800015507417441
"C[NH+]1CCC[C@@H](c2ccc(NCCO)cn2)C1
",-0.1221,0.704195884872,4.4348617885324595
"CC(=O)N[C@@H]1CCCN(C(=O)NC[C@H](C)[NH+]2CCc3sccc3C2)C1
",0.3877,0.7384147410609999,4.453080346596074
"Cc1cc(-c2nnc(CCC(=O)Nc3ccc(C)c(C)c3)o2)n(C)n1
",2.96666,0.7647128001729999,2.3179123350777413
"O=C(NCCc1ccc(F)cc1)c1nc(-c2cccs2)no1
",2.9097,0.77879491898,2.117481770648295
"CC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCC[NH+]2C
",1.4582,0.839166262195,4.3295213187435815
"CCOc1cc2c(cc1NCc1noc(CC)n1)O[C@@H](C)C2
",2.9662,0.875960633599,3.014087966567653
"CN(C)c1c(Cl)cccc1NC(=O)c1cccc(CN2CCCC2=O)c1
",3.7807,0.843741622221,2.140192397788212
"O=C(CCCO)N1CCN(Cc2ccsc2)CC1
",1.1648,0.8823862340180001,2.1045745975895493
"COC(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
",2.7387,0.683835536733,1.9653025663867376
"CCCc1nnc(NC(=O)CSC2=N[C@@H]3[NH+]=c4ccccc4=C3N=N2)s1
",-0.1676,0.768162917951,4.287856447022695
"COc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1OC
",2.8009,0.819107314764,1.7739405081746806
"Cc1ccccc1CN1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2)CC1
",2.45772,0.8851055895540001,2.269181480309829
"C[C@@H]1OCC[C@@H]1C(=O)NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
",2.0819,0.8537451672759999,4.404832595592809
"CCc1sc(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1C
",4.366219999999998,0.5925736777939999,2.3422127310687912
"Cc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1[N+](=O)[O-]
",3.04772,0.638103907412,1.8578646141030648
"COc1ccc(NC(=O)c2ccc(Cn3nc(-n4cccc4)c4c(C)cc(C)nc43)cc2)cc1
",5.14804,0.372522596611,2.406352834966187
"O=S(=O)(Cc1csc(COc2ccccc2)n1)Cc1ccc(Cl)s1
",4.552,0.5586060368,2.4518154126856704
"CCn1ccc([C@H]2C(C(N)=O)=C(C)Nc3ncnn32)n1
",0.2687,0.854834395984,3.817215020156951
"CCNC(=O)c1ccc(CNC(=O)c2ccc(=O)n(-c3ccccc3)n2)cc1
",1.9122,0.691418840141,1.966451198508816
"CCCCNC(=O)[C@H](C)Nc1cc(Br)ccc1OC
",3.1744,0.744837832314,2.3625824878166557
"COC[C@H](C)NC(=O)/C(C#N)=C\c1ccccc1
",1.74468,0.638433916342,2.56156434306512
"CC[C@@]1(C)Cc2ccccc2-c2[nH]c(=O)n(C3CCCC3)c(=O)c21
",3.5425,0.8966788466079999,3.1106141554523634
"Cc1ccc(-c2nnco2)cc1NC(=O)N1CCO[C@@H](c2ccccc2)C1
",3.65042,0.7468989063600001,2.8277579519394638
"CCNC(=O)c1csc(NC(=O)NCc2ccc(Cl)cc2)n1
",2.8679,0.777528760149,1.9793749700899848
"O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",3.6923,0.5169210935040001,3.649807686017223
"COc1ccccc1C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1
",2.5273,0.823620305266,1.9176338448722952
"CC[NH2+][C@@H](C)c1ccc(Oc2cccnc2)cc1
",2.5182,0.8747638480009999,3.2770019288639363
"O=C(COCc1ccccc1Cl)NC[C@H](O)c1ccco1
",2.2994,0.8243591605339999,2.6193666913515283
"Cc1ccc([C@@H](O)C2([NH+](C)C)CCCCCC2)cc1C
",2.5743400000000003,0.8131038761920001,3.7564675376394665
"Cn1c(Cn2cnc3ccccc32)nnc1SCC(=O)NC1CCCCC1
",2.7541,0.657816723795,2.3387999637854424
"CCNC(=O)[C@@H]1CCCN(C(=O)NCc2ccccc2CC)C1
",2.3067,0.876598598504,2.4620494711121275
"O[C@H](C[NH+]1CCC2(C=Cc3cc(Cl)ccc3O2)CC1)c1ccc2c(c1)OCCO2
",2.6679,0.80727113824,4.541690610871256
"CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1
",0.2496,0.546823905685,3.4427152714524665
"Cc1nc(C[C@H](C)C[NH2+]C(C)C)sc1C
",1.91034,0.8228383255320001,4.245008497415583
"C[C@H]1CC[C@@](O)(Cc2cc(F)cc(Br)c2)C1
",3.6818,0.855365203246,3.221353779086047
"O=C(COc1cc(Cl)cc(Cl)c1)Nc1cccc(C(=O)NC2CC2)c1
",3.9031,0.773689283615,1.8978932141986211
"CN(CCC#N)S(=O)(=O)N(C)CCc1ccccn1
",0.64618,0.748630635595,2.551346576660612
"O=C(Nc1c(F)cccc1F)C(=O)NC1CCN(c2cccc[nH+]2)CC1
",1.5026,0.8217601668979999,3.137547160981332
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@H]1CCc2c(O)cccc21
",4.0603,0.8482264903389999,3.1434010671262747
"Cn1cc(C[NH+](C)CC2CCOCC2)c(-c2cccnc2)n1
",0.9234,0.906494058454,3.876376428106116
"O=C(CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)NCc1cccc(Cl)c1
",-1.1686,0.551204076546,3.6640152584276087
"COc1ccc(/C=N/c2cccc(Cl)c2)cc1OC
",4.1078,0.756807522669,1.9165284307040051
"COc1cccc2c(C)nc(Nc3nccc(C)n3)nc12
",2.78884,0.7906583449600001,2.2764920819706305
"CCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(F)c1
",4.0508,0.549903598106,2.147169832145432
"C[C@H](NC(=O)c1csc2c1CCCC2)c1ccc(S(C)(=O)=O)cc1
",3.5214,0.8830210191060001,2.65976411830777
"C[C@H](CCl)CCc1nc(-c2ccccc2)cs1
",4.6176,0.6874236524680001,2.6162663560566184
"C[NH+]1CCN([C@H]2CCCCN(C(=O)NCC(C)(C)N3CCOCC3)C2)CC1
",-0.5084,0.7151936071259999,3.933724737053085
"CCS(=O)(=O)c1ccc([C@H](C)[NH2+][C@H]2c3ccccc3C[C@@H]2C)cc1
",3.0381,0.896109853983,3.9264373384808593
"CCn1c(C[C@@]2(O)CCCC[C@H]2C)[nH+]c2ccccc21
",2.959,0.908541083698,4.272625386946596
"CC(=O)Nc1cccc(NC(=O)N(CCc2ccccc2)C2CCCC2)c1
",4.6642,0.7470493004009999,1.9826851334356557
"O=C(NCc1ccc(F)cc1)c1cnc2sc(N3CCCCCC3)nn2c1=O
",2.6005,0.7250006521529999,2.343549425004543
"COCc1c(C(=O)Nc2cc(C)nn2C(C)(C)C)sc2cccc(F)c12
",4.69902,0.6872360646629999,2.6329664342090564
"COc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2)cc1
",1.311,0.91837579474,1.9292306305562723
"C[NH+](CCC(=O)NC(=O)NCc1ccccc1)C[C@@H]1CCCO1
",0.0962,0.684954195238,3.6927643074807786
"N#Cc1nccnc1Sc1ccccc1
",2.49948,0.767757038326,2.3124492027200003
"CSc1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1
",2.78428,0.763386130045,2.6625103521148947
"COC(=O)c1ccc(/N=C/c2sccc2C)cc1
",3.59372,0.608201709931,2.2596651997475714
"Cc1ccc(O)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1
",1.60032,0.803560042277,1.9076088026184053
"CCNC(=O)CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1
",1.6756,0.758222776683,2.80635411666762
"COc1ccc(CC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1
",3.71842,0.689893887572,1.925426412540581
"COC(=O)[C@@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(N2CCOCC2)=N1
",2.2366,0.7072777386839999,3.4062739558343034
"O=C(CCc1ccccc1O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
",3.0367,0.4703389455170001,2.220074135792545
"CCn1nc(C)cc1C(=O)N[C@H](CC(N)=O)C1CCCCC1
",1.76552,0.845063088082,2.928410286870301
"Nc1nnc(SCc2ccccc2)n1Cc1ccccc1
",3.2009,0.723603714661,1.853524761871375
"COc1ccc([C@@H](O)[C@H](C)NC(=O)Cc2ccc(O)cc2)cc1
",2.1816,0.765656663764,2.629732664124136
"CCN(C)C(=O)NC[C@H](O)CO
",-0.9991,0.5401881560189999,2.8628426472155333
"CC[C@](C)(NS(=O)(=O)c1cc(C)c(Br)s1)C(=O)[O-]
",1.0159200000000002,0.866310763921,3.779176690891207
"COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1OC
",3.815,0.643900809326,1.8437621742684789
"COc1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)CCC3)cc1O
",3.2415,0.7844811352590001,2.1047812470108784
"O=C(Cn1ncc2ccccc21)N1CCC[C@H]1CN1CCOCC1
",1.3595,0.8595277070899999,2.7490793201964845
"Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
",5.31102,0.5529518042880001,2.608737121007602
"COCC[C@@H](C)NC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.6157,0.6818648237630001,4.625003226644479
"O=C(CSCC(F)(F)F)N[C@@H]1CCCCc2ccccc21
",3.8658,0.826970833223,2.7472152702302783
"Cc1nc(COc2ccc(CN3CCC[C@H](C[NH+]4CCC(C)CC4)C3)cc2)no1
",2.48382,0.774543887295,3.7725669064677327
"C[C@@H](O)c1cccn1CCOCCO
",0.5503,0.670578175886,3.1207375027653423
"COc1cc(CCNC(=O)N[C@@H](C)C2CC2)ccc1F
",2.4745,0.840126858144,2.4779564886884184
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(F)cc2OCC2CC2)C1
",3.2479,0.78996188158,2.969545720733537
"CCCCN/C(N)=[NH+]/C[C@H]1C[C@@]12CCc1ccccc12
",0.6755,0.426715713846,4.550762354278073
"C[C@@H](CC(=O)[O-])[S@](=O)C[C@@H]1Cc2ccccc2S1
",0.9806,0.819695106163,4.387356952446018
"CC[C@H](NC(=O)Cc1ccc[nH]1)c1nc(-c2ccccc2)c[nH]1
",3.2148,0.643931703974,3.2071771722514013
"COc1ccc2[nH]cc(C(=O)Nc3cccc(O)c3)c(=O)c2c1
",2.4946,0.692130657469,1.9721395362874432
"O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(I)cc1
",3.3131,0.7409724495550001,1.7092895135221298
"C[S@](=O)c1ccc(CNC(=O)NCc2cccc([N+](=O)[O-])c2)cc1
",2.3316,0.619101868786,2.6204947727279766
"C[C@H](SCC(=O)Nc1cccc(Cl)c1Cl)[C@@H](C)O
",3.4344,0.8576842022660001,3.0327583171422168
"CN1C(=O)c2ccccc2Oc2ccc(C(=O)NC3CCCCC3)cc21
",4.1314,0.851965421291,2.134198720232892
"CC(C)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCCCC2)CC1
",2.446,0.81643530295,3.1464706215857405
"O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C(=O)NC1CCCCC1
",2.5203,0.7885422188689999,2.2828737709908946
"CC[C@@H](CO)NC(=O)c1ccc(N)cc1
",0.7695,0.650256088843,2.275106733813333
"CC1CCN(C(=O)c2cccc3c2N[C@H](c2cccc4ccccc24)[C@H]2CC=C[C@H]32)CC1
",6.5384,0.478688129055,3.4051497172952114
"C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccc(C)cc1
",2.20672,0.865172462146,3.046831670733665
"O=C(NNc1ccc(F)cc1)c1oc2ccccc2c1COc1ccccc1
",4.9078,0.449407736736,2.069653886126078
"COC(=O)[C@@]1(C)CCN(Cc2ccsc2)C1
",2.1331,0.7595971675220001,2.9556669308830763
"Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c(F)c1
",4.24602,0.563743493883,2.2872614894636616
"C[C@H](O)CN(C)C(=O)N[C@@H](c1ccccc1)C1CCC1
",2.55,0.866412723497,2.9082903998284517
"C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(I)cc1)CS2
",2.6837,0.7713086836849999,3.1950853348933874
"CCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2C)c(C)n(C)c1C
",3.58126,0.77933106535,2.2919351522605584
"Cc1cc(-n2cncn2)ccc1C(=O)N(C)c1ccc([N+](=O)[O-])cc1
",2.76052,0.5357977918810001,2.313758488923895
"C[C@@H](c1cccs1)N(C)C(=O)CSc1ncn[nH]1
",2.1779,0.856545532229,3.032303112295889
"C[C@H]1C[C@H]1c1ccc(C[NH+](CC(N)=O)C(C)(C)C)o1
",1.0717,0.84763965825,4.6565077007478495
"CN(CC(=O)N[C@H]1CCN(CC(F)(F)F)C1)c1ccccc1[N+](=O)[O-]
",1.7838,0.622519368202,2.9159423161457743
"Cc1nc2ccccn2c1C(=O)NNC(=O)[C@@H](C)Sc1ccccc1
",2.58452,0.556357133544,2.7299025194470303
"C[C@H]1CCC[NH+](CCCNC(=O)NC[C@H](O)C2CCOCC2)C1
",-0.222,0.5044642116820001,4.6101193413859765
"CC(C)n1nc(C(=O)N[C@@H](C)Cc2ccccc2F)c2ccccc2c1=O
",3.4775,0.734454640733,2.6155311866035333
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4nc5c(C)cccc5s4)CC3)C2)cc1
",3.66264,0.534223408835,2.7897070023590285
"CC[C@@H]1CN(C(=O)CCc2c(C)nc(C)[nH]c2=O)CC[C@H]1c1ccccc1
",3.36164,0.864437196442,3.2608956748506714
"C[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccncc1
",3.096,0.919209491854,2.238436629828492
"CCn1cc(C(=O)NC[C@H]2C[C@@]23CCc2ccccc23)c(C(C)C)n1
",3.6603,0.8807373248899999,3.9461683520924566
"O=C(OCc1nc2ccccc2o1)c1ccc(S(=O)(=O)C(F)F)cc1
",3.1811,0.634627291898,2.2122523350777428
"COc1ccc(-c2cnn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)cc(C)nc23)cc1OC
",4.22392,0.290512840631,2.566189157991156
"COc1ccc(F)cc1C(=O)Nc1ccc(Oc2cccnc2)c(C)c1
",4.582319999999998,0.69772514728,1.93101951025368
"COc1ccc([C@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)c(OC)c1
",1.8302,0.730200033941,3.157724781745236
"COc1cccc(C[NH+]2C[C@H](CO)CC[C@H]2C)c1OC
",0.8795,0.8542446983490001,4.2878255086587265
"Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1C
",3.73474,0.544632261775,3.1333850155474954
"Cc1ccccc1OCC(=O)N[C@H](C)c1ccc(-c2ccncc2)cc1
",4.3132199999999985,0.693352798385,2.2784267142291714
"COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)c2)c1
",4.3367,0.561823655963,2.0632659846693753
"CC(=O)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)[C@@H](C)C(C)C
",3.4941,0.8044511417069999,2.835952209193902
"Cc1ccc(NC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c(C)c1
",2.21274,0.782186853099,3.3264646977151036
"COC(=O)c1ccc(C[NH2+][C@H]2CCOc3cc(C)c(C)cc32)cc1OC
",2.68584,0.833491946426,3.537726237938342
"C[NH+]1CCNC(=O)C12CCN(C(=O)c1ccncc1F)CC2
",-1.16,0.7246714889589999,4.5394667198691465
"CC[NH2+][C@@H](CC[C@H]1CCCO1)c1ccc(Cl)cn1
",2.3186,0.8620487680910001,4.115928287556418
"O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1cc2ccccc2oc1=O
",4.3646,0.624544061204,3.7207334343122738
"CC(=O)NOCc1nc(-c2ccco2)oc1C
",1.81072,0.8246214823710001,2.6957310049174796
"CCN(C(=O)CNc1ccccc1C(=O)NC)c1ccccc1C
",2.81962,0.8526451268709999,2.0699156972161963
"CN(Cc1ccccc1)C(=O)CC/[NH+]=C(/N)N[C@@H]1CCOc2ccccc21
",0.5438,0.5243635929079999,3.3518379084970267
"Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2cc3ccccc3oc2=O)c1C
",4.08654,0.5153546890640001,2.6870064539790453
"NC(=O)c1ccc(/C=C/C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
",2.6734,0.796889375422,1.9458628249748848
"O=C(NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1)[C@H]1CCOC1
",3.8286,0.835116546927,3.2111788973514264
"O=C([O-])c1cnc2sc(N3CCCCCC3)nn2c1=O
",-0.1051,0.791082839967,2.876670451261884
"C[C@](O)(CNC(=O)NCc1ccc(F)cc1)CSc1ccccc1
",3.1682,0.6641654182069999,2.645656236900328
"Cc1cc2nc3sc(C(=O)N4CCCC4)cc(=O)n3c2cc1C
",2.7620400000000003,0.6865953424079999,2.4391958676483885
"Cc1cc(N2CCC(C(=O)N3CCN(C)CC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
",3.65694,0.573594874971,2.5225693596370733
"CC(=O)Nc1ccc(C)cc1NC(=O)Cc1cccc(OCC#N)c1
",3.037,0.837908990408,2.074285302110708
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)/C=C/c1cccc(C(F)(F)F)c1
",3.4726,0.45204589196,2.6861000261714327
"C[NH+](C)C(C)(C)CNC(=O)C(C)(C)n1cc(Br)cn1
",0.42,0.838742768867,3.876601847763136
"O=C([O-])c1cc([N+](=O)[O-])c(NCCC2=CCCCC2)c([N+](=O)[O-])c1
",2.1689,0.459160694045,3.0184796571368717
"CCOc1ccccc1/C=N/Nc1nn2cnnc2c2ccccc12
",3.1222,0.44284165702,2.4800441675695737
"Cc1cc(OCCOc2ccccc2/C=C2\SC(=S)N(C)C2=O)ccc1Cl
",4.93722,0.360486841789,2.2812690792469295
"COC[C@@H](NC(=O)N1CCCC[C@H]1C1OCCO1)c1ccc(F)c(F)c1
",2.5893,0.8633823274950001,3.3322740957906785
"Cc1nn(C)cc1[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.61222,0.90821206665,2.9531388597684134
"CC(C)CN(CC(C)C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1
",2.9181,0.750242215721,2.8330756588753463
"O=C([O-])CNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1
",1.0861,0.716540836244,2.4015173900227964
"CCSCc1cccc(NC(=O)C(=O)NC[C@H](C)C#N)c1
",2.15408,0.791749182168,2.8002986807414487
"COc1ccc([C@@H](NC(=O)c2cc(C(N)=O)cn2C)C(C)C)cc1
",2.2597,0.853926187555,2.650116703311744
"CCNC(=O)c1ccc(N(CCC[NH3+])C2CC2)[nH+]n1
",-0.7538,0.710292312701,4.209561860795925
"COc1cccc(C(=O)NCC#CCOc2cccc(NC(C)=O)c2)c1OC
",2.4744,0.718263038417,2.300452919540948
"O=C(NCC[NH2+]C[C@H]1C[C@@H]2C=C[C@H]1C2)C1CC1
",0.2882,0.516121673535,5.221010787514033
"C1CC[C@@H]([C@H]2CCC[C@@H]2[NH2+]C[C@@H]2CCOC2)[NH2+]C1
",-0.1291,0.743670876309,5.703335431995633
"Cc1c(C(=O)NCc2ccc(C[NH+]3CCC(C)CC3)cc2)cnn1C(C)C
",2.51722,0.820886768689,3.3944324395708154
"C=CCOc1ccc([C@H]2[NH+]=C(N)Nc3nc4ccccc4n32)cc1OC
",0.9774,0.605710286271,3.6449590219214807
"Fc1cccc(-c2nnc3sc(-c4cccn5nnnc45)nn23)c1
",2.0966,0.491831019309,2.7977840499271807
"Cc1ccc(C(=O)NCCN[C@H]2C[NH+](C(C)C)C[C@@H]2C)cc1
",0.62602,0.6874961420819999,4.0562687171843645
"COc1cccc([C@@H](CO)NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1
",1.50692,0.6625053236199999,2.6382516101799567
"O=[N+]([O-])c1ccc(F)cc1C[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.6371,0.631991357738,3.2824284499626213
"C[C@H]1CC[C@@H](C)CN1C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O
",2.1006,0.8581330030500001,3.1839697525972994
"CC1=NN(Cc2c[nH]c3ccccc23)C(C)(C)C1
",3.5281,0.836614394156,2.8089774169421418
"Cc1nn(C)c(C)c1NC(=O)[C@@H]1C=C[C@H]([NH3+])C1
",0.16204000000000002,0.735033774331,4.172042499746711
"CC(=O)N1CCN(Cc2nc(-c3ccc([N-]S(C)(=O)=O)cc3)cs2)CC1
",2.439,0.7787005666519999,3.0756214810337337
"COCC[NH+](C)CC(=O)NC(=O)NCc1ccco1
",-1.2335,0.61066376395,3.807046063790756
"C[NH+](C)[C@H](CNC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-])c1ccco1
",1.3421,0.453812785399,3.7468606616110516
"CN1c2ccc(Cl)cc2NC(=O)[C@@H]2COC[C@@H]21
",1.7433,0.7706600219419999,3.4637892806831654
"CC(=O)Nc1ccc(F)c([N-]S(=O)(=O)c2cc(C)c(C)s2)c1
",3.85654,0.8879700566509999,3.3283223141619853
"N#C[C@@H]1CN([C@H]2CCN(CC(F)(F)F)C2=O)CCO1
",0.37398,0.7478649272399999,3.9048748228404992
"O=C1NC(=O)C(=Cc2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1
",2.8075,0.632246358184,2.2747959805068625
"Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1
",5.31202,0.5120414361469999,3.156768016392029
"Cc1ccc([N+](=O)[O-])c(N2CC(O)(C3CC3)C2)c1
",1.86432,0.658877234173,2.467572156761145
"Cc1ccc(CN(C)Cc2ncnn2C)cc1C
",2.06394,0.828977531309,2.227498195222685
"O=C(CSC1CCCC1)NC[C@@H]1COc2ccccc2O1
",2.6184,0.905455998068,2.7668965672820485
"CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)c1cnc(Cl)c(Cl)c1
",3.3952,0.7173251599320001,2.3098272916614637
"Cc1cc(CNC(=O)[C@@]2(C)CCC[NH2+]2)cc(C)c1F
",1.17464,0.8571545517810001,3.955747576574054
"O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Br)cc2)N1CCO
",3.0823,0.604913793842,2.900982248532708
"C[C@H](CS)C[NH+](Cc1ccccc1)Cc1ccccc1
",2.8376,0.716517908212,3.5949567973452794
"O=C(NCC[NH+]1CCCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
",1.2815,0.59230374012,3.299568656734153
"CC[C@H](C)NC(=O)c1cccc(CNC(=O)C[NH+]2CCCC[C@@H]2C)c1
",1.2884,0.7045774876800001,4.007665290103271
"Clc1ccccc1OCC[NH+]1CCC(OC[C@H]2CCCO2)CC1
",1.9617,0.827768155246,3.8873939751149114
"C=C(C)CN(CC)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
",1.6154,0.344032241351,2.39603689052848
"O=C(C[C@@H]1C(=O)Nc2nc(-c3ccccc3)nn21)Nc1cccc2ccccc12
",3.6203,0.548833402461,2.9509915218523477
"CCN(Cc1ccccn1)C(=O)Nc1cccc(-c2nnnn2CC)c1
",2.809,0.732760924166,2.344619643309816
"Cc1cccc2cc(CN(Cc3cccs3)C(=O)[C@@H]3CCCO3)c(=O)[nH]c12
",3.60582,0.71473702531,2.949170452875723
"[NH3+][C@H](CC(=O)[O-])c1ccc2c(c1)OC(F)(F)O2
",-0.5689,0.8039686607430001,4.222767646070952
"NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(-n2cccc2)cc1
",2.3884,0.650991780963,2.394604125859244
"COc1cccc(CC(=O)N2[C@H]3CC[C@@H]2CC(O)(c2ccco2)C3)c1
",2.8719,0.921607098207,4.1991118076272
"C[C@@H](CNC(=O)NCc1ccccn1)c1nc(-c2ccccc2)no1
",2.7345,0.717616745184,2.6505334430285608
"Cc1[nH]ncc1S(=O)(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",-1.7060799999999998,0.705446929489,3.880992870177777
"COc1cccc(C(=O)NCC#CCOc2ccccc2F)c1
",2.6465,0.8603585869779999,2.1074740387081
"CCC(CC)C(=O)Nc1ccc2c(C)c(C)c(=O)[nH]c2c1
",3.5196400000000003,0.882193466752,2.2426395718491747
"CCC(C)(C)NC(=O)[C@H](C)Sc1nnc(Nc2cccc(F)c2)s1
",4.2062,0.688480984042,2.808040770014273
"O=C(Nc1ccc(OCC2CCCCC2)cc1)C(=O)N1CC[C@H](O)C1
",2.1774,0.821837224956,2.597406230172924
"COC(=O)CCN(Cc1cccc(F)c1F)C(=O)c1ccc(C)nc1C
",3.18214,0.730070815801,2.326168817741017
"CNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(OC)c(Cl)c1
",4.1969,0.5286948305100001,2.1658194841052256
"C=CCCOCC[NH2+][C@@H]1CCc2cc3c(cc21)OCCO3
",1.6012,0.618041147224,3.996555624354009
"CN(C)C(=O)C1(CNC(=O)C(C)(C)Cc2cccc(Cl)c2)CCCC1
",3.6735,0.814050310056,2.7006969375341097
"Cc1ccccc1Cc1noc(C[NH+](C[C@H](C)O)C2CCCCC2)n1
",2.0672200000000003,0.810601162744,4.144394127326944
"CCOc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
",2.787,0.779215699346,2.419146014418605
"Cc1ccc2nc(-c3ccc(C)o3)c(NC(=O)C3CCCC3)n2c1
",4.3398400000000015,0.7471244761310001,2.4365485230535637
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)Nc2ccccc2)CC1
",3.4038,0.8002331811550001,2.4126671945955422
"O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccccc1
",4.4505,0.475606665055,2.450854227337361
"C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(C[NH3+])o1
",2.0359,0.889651375134,3.0560672179591477
"C[NH2+]C[C@@H](C)[C@H](C)N(Cc1cccs1)C1CC1
",1.9303,0.791535883844,4.216360823236357
"[NH3+]CC[NH+](C1CCCCC1)[C@H]1CCOC2(CCCC2)C1
",0.9377,0.803170836832,5.512505923041282
"COc1ccc([C@H](CNC(=O)C[NH+]2CCCC2)c2c[nH]c3ccccc23)cc1
",2.1033,0.5921236906449999,3.6389458876270497
"CCOc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C)c(C)c3)sc2c1
",2.87374,0.6091772678140001,3.2870665385202886
"CNC(=O)CN(C)C(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1
",2.8547,0.741443332439,2.056504489463661
"[NH3+][C@H](Cc1ccccc1Br)[C@@H]1CSCCS1
",2.4507,0.926274223918,4.214420045428398
"CCc1cccc(NC(=S)N(C)C)c1
",2.5074,0.75084610654,1.962014593789304
"O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)Nc1cccs1
",3.622,0.781059857948,2.719494523944704
"C/C(NCCc1c[nH]c[nH+]1)=C1\C(=O)N([C@@H]2Nc3ccccc3S2)N=C1c1ccccc1
",2.9828,0.518698823222,4.205642615603749
"COC(=O)c1cccc(CN2CCN(C(=O)c3ccccc3SC)CCC2=O)c1
",3.0698,0.5511428638229999,2.1859874355925197
"c1ccc(-n2nccc2CN2CCN(c3[nH+]cnc4ccccc34)CC2)cc1
",2.5568,0.552122034543,3.0068427094978283
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc2c1O[C@H](C)C(=O)N2
",2.2156,0.860211145274,3.9601057476748656
"CN1C[C@]2(CCCN(C(=O)c3[nH]cnc3-c3ccccc3)CC2)OC1=O
",2.5236,0.8974327136210001,3.607726708225455
"CC(C)N(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C1CCC1
",3.8903,0.750192349355,2.118229961838022
"O=C(c1ccc(O)cc1)N1CCN(c2ncccn2)CC1
",1.1446,0.906816486021,1.8883329016427624
"C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)[C@@H]2CCCN(C(N)=O)C2)C1
",-0.1558,0.634037534063,4.439327164812551
"NC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H](OCC(F)(F)F)C1
",0.4578,0.7843158918199999,4.661806879923689
"COc1cccc([C@H](CNC(=O)c2cc(Cl)ccc2O)[NH+]2CCCC2)c1
",2.204,0.727061313795,3.674980377430837
"Nc1ccc2cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c2c1
",1.2343,0.381622412816,2.7339519644534533
"CC(=O)N[C@@H]1CCN(c2ccc3cc[nH]c3n2)C1
",1.2777,0.845838197637,2.925093940698256
"Cc1csc(COc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)n1
",3.71722,0.553258945324,2.2569332644908635
"CN(C)c1cc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)nc(-c2ccncc2)n1
",3.7635,0.641911677509,2.916984438183487
"CS(=O)(=O)[C@H]1CCC[C@H](Nc2ccccc2)C1
",2.4543,0.899311791955,2.840426780683167
"CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Br)c(Br)s1
",4.274,0.6965627676530001,2.4065020298193933
"COc1ccc2cc([C@H](C)[NH+]3CCN(C(=O)c4ccco4)CC3)ccc2c1
",2.5433,0.7715517489920001,3.6055775534674392
"CC[C@H]([NH2+]C)c1ccn(CC[NH+]2CCCC2)c1
",-0.1889,0.708398583838,5.7036676119435885
"Cc1oc(-c2ccccc2)nc1COC(=O)c1cncc(Br)c1
",4.16452,0.61776434516,2.1742607519948134
"C[NH2+]Cc1ccc(N2C[C@@H](C)[C@H](C)C2)nc1
",0.867,0.832272035775,4.120540981883249
"O=C(CCC1CCN(C(=O)C2CCOCC2)CC1)N1CCC(Cc2ccccc2)CC1
",3.9131,0.669904090853,2.313403957194959
"CCn1c(SCC(=O)N2CCC[C@H](C)C2)nnc1-c1ccco1
",2.9086,0.78013901595,2.738191095641444
"CC(C)Oc1ccc(CNc2nc(-c3ccncc3)nc3c2CCC3)cn1
",3.8216,0.697189039733,2.5011259618380226
"CC[C@H](C)/C(C)=N/NC(=O)CSc1nc2ccccc2o1
",3.4581,0.493208948979,2.883804057713978
"CC(C)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1
",4.8172,0.692609916672,2.085381412540583
"Cc1cc(C[NH2+][C@@H]2CCCn3c(C)nnc32)ccc1Oc1cccnc1
",2.68074,0.764858122995,3.7134523984397
"COc1ccccc1COC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1
",-0.0163,0.7796124165739999,3.084796993986576
"Cc1cc(C)c(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
",3.04916,0.490564229154,2.159891369955908
"CC(=O)c1cccc(NC(=O)N2CCC(n3cc(C[NH3+])nn3)CC2)c1
",1.0916,0.820902097541,2.7808733380184627
"Cc1noc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1
",0.8622200000000001,0.829507880808,2.7675315462951584
"COC(=O)NN=C1CCC(c2ccccc2)CC1
",3.0562,0.8057886779800001,2.2882784437433963
"CC(C)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1ccccc1
",2.9597,0.797860080633,2.419970263524947
"CCc1onc(C)c1NC(=O)N[C@H](CC)C(C)(C)c1ccccc1
",4.42332,0.788603266806,3.142538672112174
"CC(C)Cn1c(SCc2cccc(F)c2)nc2cc(C(=O)NC(C)C)ccc2c1=O
",4.6221,0.421820683381,2.2339635600783208
"O=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",1.5932,0.6824410129590001,2.6410630804850683
"CN(C)C(=O)c1cccc(S(=O)(=O)NCCC[NH+]2CCCCC2)c1
",0.1256,0.7018159194470001,3.3584222414182605
"O=S(=O)(/N=C(\[O-])[C@@H]1C[C@H]1c1ccccc1Cl)C1CCCC1
",2.4747,0.629654830848,3.826597691504245
"CCc1ccc(O)c(NC(=O)CCc2cscn2)c1
",2.9824,0.8169911234749999,2.244151507627082
"C/C(=N\NC(=O)COc1cccc(C)c1C)c1cccc(NC(=O)c2ccc(C)s2)c1
",4.84486,0.393499154453,2.2737074171302503
"CCOc1cc2c(cc1NC(=O)c1cn3cccnc3n1)O[C@@H](C)C2
",2.7037,0.787685858035,3.019840845557539
"Cc1cc(OCCCC(=O)N(C(C)C)C(C)C)cc(C)c1Cl
",4.76124,0.646397652442,2.289879590608507
"CC[C@H](C)Sc1nc2ccccc2n1C
",3.4639,0.721247288315,2.519439486426572
"O=C(CC[NH+]1CCOCC1)Nc1ccc(F)cc1F
",0.2085,0.84227068712,3.463454071729645
"CC1(CNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)Cc2ccccc2C1
",2.5494,0.897745077198,3.0512950219214816
"CCO[C@@H]1C[C@H]([NH3+])[C@@H]1NC(=O)c1cc(C)c(Br)s1
",1.33672,0.8822399570139999,4.4015625411430355
"CC(C)NC(=O)N[C@H](c1nc(C2CC2)no1)C(C)C
",2.3517,0.8577662264899999,2.9660289375207984
"CC(C)c1ccc(NC(=O)N2CCO[C@@H](c3cccc(F)c3)C2)cc1
",4.5545,0.849557791642,2.5201703417655565
"O=c1ccc2c([nH]1)CCC[C@@H]2NC[C@@H](O)c1c(F)cccc1F
",2.3537,0.8108763597830001,3.3514759481478045
"N#CCc1ccccc1Oc1ccccc1
",3.54498,0.755721030589,1.7588774442517678
"C[C@@H]1CN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)CCO1
",3.6435,0.569191453736,2.9024006919998597
"O=[S@](CCc1ccccc1)Cc1nc(-c2ccco2)no1
",2.821,0.695349799776,2.9189742347758454
"Cc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])c([O-])c1
",1.53902,0.477970193151,2.629347844173715
"Nc1ccc(F)c(C(=O)N[C@H]2CC=CCC2)c1F
",2.3855,0.627214748979,3.043557266142044
"O=C(NC[C@H](c1ccco1)N1CCOCC1)NC(c1ccccc1)c1ccccc1
",3.7417,0.610314748071,2.6778818573308403
"COc1cccc(C(=O)Nc2sc(SC)nc2-c2ccccc2)c1OC
",4.8015,0.589585466403,2.201131776365948
"Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1Cc1ccccc1Cl
",3.7772,0.482306961382,2.8373436975986803
"CCc1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1
",4.19176,0.8629029343260001,1.7257599271741455
"N#Cc1ccc(CNC(=O)NC[C@@H]2CCC[C@H](O)C2)c(F)c1
",2.04768,0.7992567904269999,3.041078345111254
"COC(=O)c1cccc(C(=O)Nc2cccc(Cl)c2-n2cccn2)c1
",3.5646,0.7084884613019999,2.07199706499571
"CC(C)C[C@@H](CNC(=O)N1CC[C@@H](Nc2ccccc2)C1)N1CCOCC1
",2.6293,0.767871478602,3.0649192967753054
"C[C@H](CCO)S[C@H]1CC[C@]([NH2+]C2CC2)(C(=O)[O-])C1
",-0.7425,0.669017566108,5.4407248645339275
"COc1ccc(NC(=O)N[C@@H](C)Cc2cccs2)cc1[N-]S(C)(=O)=O
",3.4742,0.749053528573,3.464726213450516
"CCOc1ccc2c(c1)=[NH+][C@@H](SCC(=O)N[C@@H]1Nc3cc(OC)ccc3S1)[NH+]=2
",-1.8577,0.448300048749,4.742913897351427
"N#CCn1c(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc2c1=O
",2.84178,0.493687390148,2.360650243890106
"Cc1nn(Cc2nnc(Cc3ccccc3)o2)c(C)c1[N+](=O)[O-]
",2.43024,0.529442313198,2.340557997825904
"CC[C@@]1(C)C[NH+](Cc2ccnc3ccccc23)CCCN1
",1.7817,0.906073396093,4.299256908808196
"Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1
",4.2179400000000005,0.418802623524,2.3421684608440683
"C[NH+]1CCc2c(sc3nc(S)n(C4CCCCC4)c(=O)c23)C1
",1.8227,0.620148802377,4.26989236217205
"Cc1ccc2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)c2n1
",4.406619999999998,0.5582458766399999,2.8246996997576552
"CC[C@@H](C)N(C)C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
",3.3346,0.831081252553,2.4028681490969888
"CS[C@H](n1nnc2ccccc21)[C@](C)(O)c1ccsc1
",3.2621,0.7903799234379999,3.6932027148818207
"COCc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4cc3N)C2)cc1
",3.9832,0.722640583819,2.6866234360948407
"COC(=O)c1ccc(/C=C2\Oc3c(ccc(OC(=O)[C@H]4CCCO4)c3C)C2=O)cc1
",3.48222,0.425136873386,3.0299266059199934
"CC(C)c1cccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1
",3.4766,0.8112172130230001,2.149175192220598
"CN(CC(=O)Nc1cccc(F)c1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",2.215,0.752955658588,2.5908788645472622
"CCCOc1ccc(OCC(=O)Nc2ncc(C)s2)cc1
",3.25782,0.838769998124,1.927084389662939
"CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1
",3.0119,0.746814895444,2.814829992407727
"C[C@H]1CCN(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)C[C@@H]1O
",0.2845,0.766170785546,4.088039965608072
"Cc1ccc(/N=N/c2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1
",2.91852,0.703184618502,3.0810227705452027
"CCNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
",3.867,0.6187225268450001,2.336785795498484
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",4.1233,0.354394360108,2.389799274241197
"Cc1c(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cccc1[N+](=O)[O-]
",1.39352,0.485671360618,2.4470333628734746
"O=C(CN1C(=O)c2ccccc2C1=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",2.5199,0.847293289136,2.944044545387147
"Cc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(F)cc3)CC(=O)N2)c1
",3.8447,0.780418491003,2.7573106155820213
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",4.9417,0.35089059888400004,2.8057341242476923
"CCOc1ccccc1NC[C@@H]1COc2ccccc21
",3.6734,0.8736501644689999,2.55578757556764
"C[C@@H](NC(=O)C(C)(C)NC(=O)Nc1ccccc1)c1ccc(Cl)s1
",4.1789999999999985,0.714350796239,2.69755265812616
"CC1=NN(c2ccccc2)C(=O)[C@H]1C=C1C(=O)N(c2cccc(C)c2)C(=O)N=C1[O-]
",2.18572,0.737375084956,3.516283697064142
"O=C(/C=C/c1c(Cl)nc2sccn12)NCc1ccncc1
",2.7738,0.7481226137070001,2.5760895220715145
"C[C@@H](CCO)Sc1nc(Cl)nc(N(C)C)n1
",1.454,0.819008655819,3.2532640686290506
"Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)NCc3ccccc3F)CC1)NC2=O
",2.70312,0.681668549452,3.877581935234828
"COc1ccc(Cl)cc1NC(=O)CSC1=NC(=O)CC(N)=N1
",1.6638,0.8737712714910001,2.7411891831640585
"C[C@@H]1CN(C(=O)CSc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1
",4.0815,0.7557547244589999,2.68597527708012
"O=C(NC1CC[NH+](C[C@H](O)c2cc(F)ccc2F)CC1)c1ccsc1
",1.537,0.757952765962,3.948978359100336
"CCCC[C@H](C(=O)[O-])c1ccnn1C
",0.4438,0.699168868225,3.5603103772592704
"COc1cc(-c2nc3cc(NC(=O)c4cccc(C)c4)ccc3o2)cc(OC)c1OC
",5.08132,0.451177444497,2.1143332490569424
"C[C@@H]([NH2+]CC1(N2CCSCC2)CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
",1.8468,0.5483980389190001,3.7315906711190183
"Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
",3.66714,0.351186510163,2.4290112407236943
"Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)c2)no1
",2.66952,0.726787613134,3.049123633333501
"CCCC(=O)N[C@H]1CCC[NH+](Cc2occc2C)C1
",1.05162,0.8471934552889999,4.502050168008154
"CCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cccc(Cl)c3)CCN2C1=O
",1.2915,0.903849983641,2.9960792255651185
"Cc1nn(C)c(C)c1[C@H](C)[NH2+]C/C=C/c1ccccc1
",2.37474,0.8896792302600001,3.626177657519587
"CCOc1ccc(N([C@@H](C)C(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)cc1
",3.84032,0.7283088534000001,2.5618800338111214
"C[C@@H]1C[NH+](CC(=O)c2ccco2)C[C@@H]1C
",0.633,0.753033147038,4.91275244745582
"CN[C@@H](c1c[nH+]ccc1N)[C@@H]1CN2CCC[C@@H]2CO1
",0.2066,0.838243747505,4.894342078370227
"CCCCC/C(=N/NC(=O)c1ccc(O)c(O)c1)c1ccccc1
",3.8122,0.303448375306,2.0985022610035937
"COC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)SC
",1.8688,0.7975782288969999,3.043777189704405
"C[C@H](NC(=O)c1cccs1)C(=O)Nc1cc(Cl)ccc1N1CCCC1
",3.7587,0.8091027921870001,2.4785655747016357
"CC(=O)c1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)s1
",2.4522,0.802123109308,3.7516662488060715
"COc1ccc(N2C(S)=C(C#N)C(=O)N[C@@H]2c2ccc(OC)c(OC)c2)cc1
",3.01238,0.746898296104,2.9253656451678207
"CCCCNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1
",3.4432,0.663432029415,2.014741814979029
"C[C@@]1(C(=O)NC2CCCCC2)CN(S(=O)(=O)c2ccccc2)CC(=O)N1c1ccc(Cl)cc1
",3.5851,0.677797337422,2.8922066473348487
"Cc1ccc(C(=O)N[C@@H](C)CCc2ccco2)c(NN)c1
",2.62472,0.56158556008,2.6415714631898606
"C[NH+](Cc1cnn(C(C)(C)C)c1)C[C@H]1CCC[C@@H]1O
",0.8138,0.8605596021940001,4.737838517315897
"Cc1c(Br)c2ccccc2n1CC(=O)O[C@H](C)[C@H]1CCOC1
",3.68042,0.7543452749690001,3.2985632086348247
"CS(=O)(=O)N1CCC(C(=O)N2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)CC1
",-0.2838,0.7688452727539999,4.452205949443932
"CCOc1ccc(N[C@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1
",5.4759,0.440481754603,2.5208811146125285
"CN(Cc1nccs1)c1ccc(C#N)c(C(F)(F)F)c1
",3.66998,0.844108714349,2.6312925786082206
"CC1=C[C@@H](CNS(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)[O-]
",2.021,0.74777595941,4.114608413284357
"COc1cc(N[C@@H](C)C[C@H]2CCCC[NH2+]2)cc(OC)c1
",2.0102,0.8413917536300001,4.016731459821092
"C[C@@H]1C[C@H]1NC(=O)C1(c2ccc(Br)cc2)CC1
",3.0053,0.902421964882,2.9716953425560764
"O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccsc2)CC1
",2.5547,0.716996189319,2.822245658317064
"CC(C)Oc1cncc(N[C@H](CCl)C(C)C)n1
",2.9391,0.7891166183670001,3.3173586159706168
"CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)NCc1nnc2n1CCC2
",2.69542,0.874699636943,2.953229280010412
"CC(C)N(Cc1cccnc1)C(=O)Cn1c(C2CC2)nc2ccccc21
",3.7459,0.661911725538,2.2774035019376733
"CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)nnn2CC)[C@@H]1CCS(=O)(=O)C1
",1.0321,0.6654684944070001,3.3057662450037744
"Cn1cnnc1[C@@H]1CCCN(Cc2cc3ccccc3s2)C1
",3.4094,0.7280657091509999,2.9141438245558198
"Cc1cc(C[NH+]2CCN(CC(=O)c3c(-c4ccc(F)cc4)[nH]c4ccccc34)CC2)no1
",2.85382,0.455806405512,3.354860501701147
"Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c(Cl)cccc12
",4.35262,0.6601784039399999,2.0294036433098133
"COc1ccc(CNS(=O)(=O)c2cn(C)c(C)n2)c(C(F)(F)F)c1
",2.23442,0.886437811524,2.4953246309130943
"CSCC(=O)N1CC[C@]2(CCC[NH+](CCc3ccccc3)C2)C1
",1.4895,0.89160121067,4.6141535593833325
"COc1ccc([C@@H]2C[C@H](C)[NH+](CCS(=O)(=O)c3ccccc3)C2)cc1
",1.9298,0.8613127115970001,3.9350001732482953
"O=C(NCc1ccccc1C[NH+]1CCCC1)c1cc(Cl)c2c(c1)OCO2
",2.1774,0.846938239007,3.309028477317912
"C[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F
",3.4199,0.68497654558,2.3758778173885258
"Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
",4.16012,0.364063803954,2.1417414067434954
"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N(C)c1ccccc1)C2=O
",2.64252,0.8135626847759999,2.5343505602240626
"C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C
",1.4072,0.891925408387,2.3748238958965957
"Cn1c(=O)n(C)c2cc(NC(=O)C[NH+](Cc3ccccc3)Cc3ccccc3)ccc21
",2.1008,0.487678502374,2.9785446716231423
"C[C@H](NC(=O)Nc1cccc(C#N)c1)c1ccc(OC(F)F)cc1
",4.0423800000000005,0.836575212212,2.470611190638424
"CC[NH+]1CCN(c2cncnc2)CC1
",-0.7986,0.6983613953919999,4.153339872746548
"O=C(C[C@H]1C=CCC1)Nc1ncccc1OCc1ccncc1
",3.3504,0.815658389587,2.8329442013592563
"CC(=O)N1[C@@H](C(=O)NCc2ccccc2)CS[C@@H]1c1ccc(C)cc1
",3.27392,0.901344830656,2.8025027676303034
"C=CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C)c1ccccc1
",3.92314,0.34610546248,2.470376423376484
"CCCC[C@H](CC)C[C@@H](O)c1cncc(Br)c1
",4.484,0.7698462822740001,3.2044514942674525
"CN(CCOCC1CC1)C(=O)N1CC[C@H](C(=O)[O-])C1
",-0.4634,0.635096110208,3.3273372215444685
"CCCCOc1ccc([C@@H](C)NC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1OC
",3.3474,0.7145708032960001,3.1406452466869936
"[NH3+][C@H]1CCCCC[C@@H]1Nc1nc2ccc([N+](=O)[O-])cc2o1
",2.0911,0.513133891763,3.771714588505549
"Cc1cc([C@@H](C)NC(=O)N2CCC[C@@H](NC(=O)C(C)C)C2)cc(C)c1F
",3.4497400000000003,0.842417329778,3.117870787207369
"O=C(CSc1nnc2n1CCCCC2)NCc1ccco1
",2.006,0.859779300765,2.306202429365172
"O=C(NC[C@@H]1CCCO1)c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1CC=C[C@H]21
",4.0357,0.357733263471,3.8046768989013273
"CCC(CC)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",3.5107,0.8756270134849999,2.3080251492201214
"CS(=O)(=O)[N-]c1ccc(OC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
",3.3605,0.610387385417,3.692208492526503
"CCNC(=O)c1ccc(NC(=O)NC[C@H]2CCCO2)cc1
",1.7368,0.778682850935,2.298355152889989
"Cn1cc(NC(=O)C(=O)NCc2ccc(-c3ccccc3C#N)cc2)cn1
",2.21368,0.699585844679,2.1894975902096494
"O=C(Cl)c1ccc2cnncc2c1
",2.0088,0.652777845791,2.4759682323373085
"CN(CCC#N)C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1
",2.05338,0.858355310153,2.5283271725229888
"O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C(\[O-])[C@@H]1CCC[C@@H](C(F)(F)F)C1
",2.411,0.3450581018860001,3.7753996095313074
"COc1cc(C=O)ccc1OCc1nc(-c2ccc(Cl)cc2)no1
",3.7901,0.614158401236,2.0398261150268078
"C/C(=N/Nc1nncc2ccccc12)c1ccc(N2CCCCC2)c(F)c1
",4.5953,0.519810224299,2.401873576248926
"CS[C@H]1CCCC[C@H]1NS(=O)(=O)Cc1ccon1
",1.7682,0.901026092817,3.7799317334318103
"Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)cc1C
",4.46994,0.518025106734,2.0967631297653657
"Cc1cscc1C(=O)N[C@@H](C#N)c1ccccc1
",3.0512,0.906684009308,2.9069248317529013
"CS[C@H]1CC[C@@H](NC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)C1
",2.0019,0.901465234766,4.673354175890053
"CC(C)C[C@@H](CNc1nccc(C(F)(F)F)n1)C(=O)[O-]
",1.3195,0.864136760755,3.4247137864849613
"Cc1nnccc1C(=O)N1CC[C@H](C)[C@H](O)C1
",0.62792,0.789169687662,3.29142301636238
"CC(C)CC[NH+](C)Cc1cc(=O)n2cc(Cl)ccc2n1
",1.4087,0.914918769383,3.920421104073034
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1SC[C@H](C)CO
",1.2158,0.834399407147,4.37674710277978
"C[C@@H]1CCC[C@]([NH3+])(c2nc([C@]3(C)CCCO3)no2)C1
",1.7425,0.891038775896,4.86202688023503
"COc1ccc2c(C)cc3nnc(S[C@@H](C)C(=O)N(CCC#N)c4ccccc4)n3c2c1
",4.627,0.368797745382,3.0414680254877364
"CN(CC(F)F)C(=O)N[C@@H](c1cccc(Cl)c1)c1ccccn1
",3.7309,0.875991523452,2.9116611131239623
"C[C@@](O)(CNC(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F)c1ccc(F)cc1
",3.2313,0.8570780386489999,3.2590620602896077
"CCc1ccsc1C[NH2+][C@@H]1CCCc2cc(O)ccc21
",3.1571,0.878283174981,3.9354886275840055
"CCN[C@H](c1cccc(Cl)c1)[C@@H]1C[NH+](C)CCN1C
",0.8193,0.866245812689,4.497746812504019
"CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3C)nc3cc(=O)[nH]n23)c1
",3.32642,0.35017472377,2.4804979343716287
"CC(C)CNC(=O)c1cc([C@@H]2CCN(C(=O)CCc3ccc(F)cc3)C2)nc2ccccc12
",4.7084,0.545409271472,2.7037112194271344
"COc1cccc2c1OC[C@@H](C(=O)NCc1nc(C)c3c(n1)CCCC3)C2
",2.53992,0.897386165287,3.0471177901538304
"C1=C(C[NH+]2CCC3(CCCCC3)CC2)COCC1
",1.9623,0.743865689728,4.679144137936914
"Cc1cccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CN2C(=O)CSC2=O)n1
",-0.7078800000000001,0.739438013528,4.332728685963627
"Cc1ccc(C)c(S(=O)(=O)N2CCc3c(c(C(=O)NCc4ccc5c(c4)OCO5)nn3C)C2)c1
",2.4426400000000004,0.59917658586,2.5855575347307087
"CC(=O)NC(=S)Nc1cc(Cl)ccc1C
",2.48132,0.743164790138,1.861652734188532
"COc1cccc(-c2cc(C(=O)N3CC[C@H](C)[C@@H](O)C3)[nH]n2)c1
",1.9282,0.912256139695,3.0264790250708806
"C[NH+]1CC[C@@H](NC(=O)[C@@H]2CCOc3ccccc32)[C@@H]1c1ccc(Cl)cc1
",2.3506,0.870224833393,4.266027341621225
"CC(C)N1C[C@@]2(CCCN(c3ccc(C(=O)[O-])c[nH+]3)C2)CCC1=O
",0.4816,0.823581225169,4.812002206448712
"Cc1ncccc1NC(=O)C(=O)NC[C@H](O)c1ccsc1
",1.23982,0.74998901669,2.846785544024278
"CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1OC2
",3.2931800000000004,0.858354823119,2.5270982358167853
"Cc1c(C(=O)OCC(=O)N(C)C)oc2ccc(Br)cc12
",2.74872,0.802167690186,2.201636308211949
"CCOCCNC(=O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F
",2.1915,0.645011359941,2.3287565802137955
"Cc1ccc(NC(=O)CCNC(=O)Cc2ccccc2)cc1Cl
",3.33592,0.837536162132,1.6532178794827104
"CN(C)c1ccc(CNc2ncnc3[nH]cnc23)cc1F
",2.1701,0.771456845089,2.6141374665860138
"C/C=C/CS(=O)(=O)[C@H](C)C(=O)N(C)c1ccccc1
",2.0288,0.77971911802,3.0668723764348256
"O=C([C@@H]1COc2ccc(F)cc2C1)N1CCN(c2ccccc2)CC1
",2.7256,0.8385695259929999,2.484425118476402
"COC(=O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21
",1.69958,0.7890104981899999,2.298145689086647
"CN(C[C@@H]1CCCN1C(=O)Cc1ccc[nH]1)C(=O)OC(C)(C)C
",2.4151,0.926038279055,3.1224999867503342
"COc1ccc(C(=O)NCCN2CCN(C(=O)C3CC=CC3)CC2)cc1
",1.5354,0.792063963976,2.1353082586944296
"C[NH+](Cc1ccc(OC(F)F)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
",2.8413,0.8363515143119999,3.7371320886056423
"C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(-n2ccnc2)cc1
",3.4005,0.736675497812,2.6964531757676333
"CC(=O)Nc1ccccc1C[NH+]1CCCC[C@H]1c1nnc2n1CCCC2
",1.8829,0.886713775309,4.125693129601816
"C[C@@H](CCCO)Nc1nnc(Br)s1
",1.8735,0.859277631093,3.226296667082032
"COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5c[nH]c6ccccc56)C(=O)[C@H]24)O3)cc1OC
",3.1483,0.507528777033,4.791779440611375
"O=C(NCc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(F)cc1
",2.2456,0.512784758165,1.8948950392460235
"Cc1cn2c(=O)c(C(=O)N[C@@H]3CCCC[C@@H]3C(N)=O)cnc2s1
",0.8383200000000001,0.880743733278,3.3731586256625983
"Cc1ccccc1CN(C)C(=O)CN1CCn2c(nn(C)c2=O)C1
",0.36442,0.830770368474,2.5829198303964467
"C[C@@H](Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)c(C(=O)[O-])c1
",-0.2911,0.596529977192,3.9064053749105616
"C[C@@H]1CN(c2c(F)c(F)nc(F)c2F)CCCO1
",2.2532,0.575669852989,3.2777473823115884
"O=C1N(CCCOc2ccc(Cl)cc2)c2c(Cl)cccc2C12OCCCO2
",4.3988,0.659311358883,2.9518544765443617
"COC[C@H]1CCC[NH+](Cc2cc(Cl)ccc2Br)C1
",2.5438,0.892199672278,4.383830375965746
"COc1c2c(c(OC)c3ccccc13)[C@H]1C=C(C)[C@@H]2CC1
",4.7779,0.704648450782,4.207000171963543
"COc1ccc2c(CC(=O)N(C)[C@H](C)c3ccc(F)cc3)coc2c1
",4.3426,0.664063241965,2.6031351862168797
"CN(Cc1nccn1C(F)F)C(=O)NCC(C1CC1)C1CC1
",2.8558,0.8352557843870001,2.932652587955987
"Cn1c(=O)n(C)c2cc(S(=O)(=O)NC3CCCC3)ccc21
",1.0979,0.93459247151,2.2012033021297817
"N#Cc1cccnc1NCC1(CN2CCOCC2)CCCCC1
",2.64788,0.901899529054,2.62183434310958
"CCN(CC(C)(C)O)C(=O)Nc1cccc([C@H](C)[NH3+])c1
",1.6142,0.7724552521729999,3.3701285905488234
"CN(C)C(=O)[C@@H]1CC[C@@H](CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)O1
",2.6613,0.641375541571,3.3928386451225823
"Cc1c(-c2nsc(NC(=O)c3ccccc3)n2)nnn1-c1cccc(C(F)(F)F)c1
",4.36532,0.497930617229,2.4607723132811774
"COc1ccc([C@@H](NC(=O)[C@H](C)n2cncn2)C2CCOCC2)cc1
",2.1318,0.8716583620020001,3.1570979734807896
"Cc1nccn1-c1ncccc1NC(=O)[C@@H](C)Sc1ccccn1
",3.09002,0.7143281433490001,2.8352689852772706
"N#Cc1ccc(OC(F)F)c(NC(=O)[C@H]2CCOc3ccccc32)c1
",3.66448,0.89399838573,2.818096668959491
"C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)S(=O)(=O)C[C@@H]1CCCO1
",1.9852,0.8617561739749999,3.22855690382354
"COCCNC(=O)CNc1ccc([N+](=O)[O-])cc1C#N
",0.64098,0.4369502313050001,2.2139166345522767
"CO[C@]1(C)C[C@H](NC(=O)Cc2c(C)[nH]c3ccccc23)C1(C)C
",3.33862,0.892511882185,3.4915889828054536
"Cc1cc(NC(=O)C(=O)NC[C@@](C)(O)c2ccccc2)c2ncccc2c1
",2.50562,0.6205257306840001,2.7749059558343028
"COCc1cc(NC(=O)NCc2ccc(Cn3cncn3)cc2)ncn1
",1.5845,0.6738012336,2.4035537809616354
"Cc1cc(O[C@@H]2CCC[NH2+]C2)ncc1[N+](=O)[O-]
",0.40282,0.6234018988310001,4.2263408066060695
"COc1cc([C@H](N)c2[nH]cc[nH+]2)ccc1Cl
",1.5389,0.859973317946,4.0309807770369215
"CC[C@H]1CN(Cc2ccc(O)cc2)[C@H](C(C)(C)C)C[NH2+]1
",1.9645,0.8913807567550001,4.092901868359922
"CCOC(=O)c1ccc(NC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)cc1
",2.661,0.609560836859,4.426783197084882
"COc1ccc(C(=O)N(C)[C@@H](C)Cc2ccc(Cl)cc2)nn1
",2.8418,0.84403209494,2.6728216361767334
"Cc1noc(C)c1[C@@H](C)CN[C@H](C)c1ccc(-n2cnnn2)cc1
",2.7214400000000003,0.7462370954530001,3.3365448127873787
"COc1cc(NC(=O)c2cccc(NC(C)=O)c2)c(OC)cc1Cl
",3.5679,0.8446189198440001,1.7843950417522585
"Cc1noc(C)c1S(=O)(=O)NCC(=O)OCc1ccccc1
",1.31314,0.8135978304070001,2.0881205829118503
"COc1cccc(C(=O)N2CCC[C@@H]2[C@H]2CCCC2=O)c1
",2.669,0.855015171239,2.7914484346593937
"Cc1cc(NC(=O)C(=O)NC[C@@]2([NH+](C)C)CCC[C@H](C)C2)c2ncccc2c1
",1.6913200000000002,0.709230682702,4.017525731670952
"Cc1ccccc1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O
",3.79012,0.5917851942310001,1.813113896948069
"CC(=O)Nc1ccc(OC(C)=O)cc1NC(=O)C(F)(F)F
",2.0711,0.664005321203,2.190825718334267
"CCS[C@H]1CCC[C@H]1NC(=O)CNC(=O)c1ccc(OC)cc1
",2.2154,0.803242499201,2.9211460073194004
"COC(=O)c1cc(OCC(=O)Nc2ccc(OC)cc2)c2cc(C)ccc2n1
",3.35592,0.64772908275,1.9987539906217664
"Cc1cc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)ccc1Oc1cccnc1
",5.32822,0.6338481953,4.0441041693460935
"[NH3+]C1(c2nc3cc(Br)c(F)cc3[nH]2)CC1
",1.6955,0.8209292050779999,3.5505256141134844
"Cc1ccc([C@H]2C[NH2+]CC[C@H]2c2cncn2C(C)C)cc1
",2.60692,0.92084246172,4.232699203890164
"CCOc1cc(C=O)ccc1OCC(=O)Nc1ccccc1C
",3.22372,0.784790906308,1.7982361043347799
"CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(N)cc1OC
",3.0735,0.794433034689,2.3113065769894905
"C[C@H](C#N)Oc1ccc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cc1
",1.14718,0.893184863164,4.455160016062848
"C[C@H]1OCC[C@H]1C(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCO[C@@H]2C)C1
",1.1912,0.8463618274150001,4.09819810995108
"Cc1ncsc1C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C[NH+]2CCNC(=O)C2)CC1
",-0.30048,0.705193175716,4.3146481850691725
"Cc1ccc2nc(C(=O)N3CCC4(CC3)[C@H](C(=O)[O-])CC(=O)N4C)cn2c1
",-0.15428,0.756357822898,4.0876865652152015
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)c1cc(OC)ccc1O
",2.8408,0.7153177395649999,3.7185715766285226
"C[C@@H]([NH3+])c1cc(F)ccc1OCC[C@@H]1CCCO1
",2.0765,0.877835804183,3.451685579585656
"CC(C)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",1.6626,0.6432194151780001,2.513144158933045
"Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)s1)C2
",2.2629200000000003,0.920698692553,4.2292164702668185
"Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c2C)no1
",4.06886,0.327360663716,2.6599196571949233
"N[C@@H](c1cccc(F)c1F)[C@H]1CSCCO1
",2.0966,0.869804419842,3.660996366498633
"Nc1c(N=O)c([O-])nc(=S)n1-c1cccc(F)c1
",1.79459,0.66390801889,3.3167548294456037
"Cc1cccc(NC(=O)OC[C@@H]2CC[NH2+]C2)c1
",1.1268200000000002,0.835408338004,3.6099878631209825
"COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1OC
",3.64794,0.26440880577,2.894717984102765
"ClCc1nc2cc(Cl)c(Cl)cc2n1CCc1nccs1
",4.7811,0.608370900239,2.576736038306418
"COc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)CCc1ccc(F)c(F)c1
",3.1885,0.7456286832100001,2.5452169745453226
"Cc1cc(C(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)c(C)s1
",2.89564,0.905649362047,2.4259353064725917
"NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
",1.4786,0.92710092378,2.5926638229141723
"CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(C)c(C)c3)n2)cc1
",3.35584,0.657720164445,2.0249651091384853
"Cc1c(C(=O)N(C)Cc2ccccc2Cl)oc2ccccc12
",4.66682,0.672728314426,1.9840156648790632
"CC(=O)Nc1cnc(N2CC=C(c3ccccc3C)CC2)c(C(=O)[O-])c1
",2.00562,0.91616821504,2.7787087307703
"O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1
",2.7476,0.814751948395,3.801885702669747
"Cc1cc2nc(C)c(CCC(=O)Nc3ccccc3SCCC#N)c(C)n2n1
",4.2316400000000005,0.46039418477,2.5720969312254667
"O=C1N=C([O-])/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)N1
",1.5658,0.489193407209,2.7328759618380225
"Cc1ccc([C@@H](O)C2(C[NH3+])CCC(C(C)C)CC2)o1
",2.69592,0.8760418315080001,4.009694322136183
"C[NH2+]Cc1ncoc1-c1ccc(C)cc1
",1.34322,0.8266726096789999,3.3212855338307508
"COc1cc(Cl)ccc1C(=O)N[C@@H](C)c1csc(C(C)C)n1
",4.4195,0.839941911126,2.6744887357984237
"CC[NH+](CC)C1(C(=O)c2cccnc2)CCCC1
",1.5018,0.807955159093,3.696914973503228
"C[C@@H]([NH2+][C@H](c1cccc(F)c1)c1ccccn1)C1CCCC1
",3.4522,0.8809091502249999,3.709682594490904
"COc1ccc(C[NH+](C)Cc2ccc(Br)cc2N)cc1
",2.2548,0.8243417794969999,3.479250184992116
"O=C(NCc1ccccc1F)C(=O)Nc1ccccc1Br
",2.8431,0.829956469662,1.8138490963122216
"O=C(CSc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1
",2.1831,0.6619296725630001,2.215503133660349
"COC(=O)C[C@H](C)N1CCN(Cc2c(C)nc3sccn23)CC1
",1.77342,0.7848041406119999,3.0231574001062107
"Cc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
",4.8437199999999985,0.471634065445,2.239164218414583
"COc1cc(OC)c(NC(=O)NCc2nc3ccccc3n2C)cc1F
",3.0513,0.7264329732629999,2.130955306112765
"COc1ccc(S(=O)(=O)N2C[C@H](C)c3ccccc32)cc1C
",3.3160199999999995,0.8567568819600001,2.56942945458783
"C[C@@H](SCC1=NC(=O)C2=C(c3ccccc3)CSC2=N1)C(=O)N(C)Cc1ccsc1
",4.3660000000000005,0.595893313215,3.7656538478435966
"COC[C@@H](C)NC(=O)N1C[C@H]2CC=CC[C@@H]2C1
",1.6289,0.765760411734,3.5831275313715807
"Cn1c(Oc2ccccc2NCc2ccc(O)cc2)cc(=O)n(C)c1=O
",2.194,0.736585543863,2.3808214810337347
"CC[C@H](C)Nc1ncnc(Cl)c1[N+](=O)[O-]
",2.2486,0.488562042391,2.9455158051078905
"C[C@@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)C1CC1
",1.3008,0.865704480742,4.246298883529146
"NC(=O)c1ccccc1OCC(=O)Nc1ccc(N2CCCC2)cc1
",2.4032,0.8464666171340001,1.7835877746381799
"C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
",4.4202,0.659526130371,4.161598531693596
"CCC(=O)N1CCC[C@@H]1C[C@H](C)O
",1.1583,0.725442329303,3.1033992895107763
"CN(C)C(=O)c1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1
",3.4098,0.914213939975,2.3509430394903674
"Cc1ccc2c(c1)CCN2C(=O)NCC(=O)N(C)CCc1ccccn1
",2.16322,0.899768925618,2.3447220050561746
"C[C@@H]1OCC[C@H]1C(=O)N(C)CCOc1ccc(F)cc1
",2.0879,0.832740907965,3.0424661041241574
"CCOc1ccccc1C(=O)Nc1ccn(CC#N)n1
",2.05768,0.905418591284,2.204111746808442
"CC[C@@H](C)C1(C[NH3+])CCCC1
",1.8348,0.649830732469,4.1939757149088965
"O=C1CSc2nnc(COc3ccc4c(c3)OCO4)n2N1Cc1cc(F)cc(F)c1
",2.6345,0.611348062162,2.8764867648336825
"C[C@H]1C[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1
",2.58,0.907388948214,2.648340279948334
"Cc1c(Br)cc2nsnc2c1C
",3.07064,0.701667175441,2.9412156872819626
"Cc1c(C(=O)N[C@@H](c2ccccc2)[C@H]2CCCO2)oc2ccc(Cl)cc12
",5.04472,0.671427651028,3.022975842152424
"CC(=O)N1CCC[C@@H](c2cncc(-c3ccc(N)nc3)n2)C1
",1.8467,0.920027201774,2.992593461073149
"Cc1cc(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)ccc1[N+](=O)[O-]
",4.1596199999999985,0.491229166822,2.1179728805925557
"CC[C@H](c1ccc(F)cc1)[NH+]1CCC(N2CCCC2=O)CC1
",1.9465,0.908495011961,3.959633021512709
"O=C(Cc1ccn[nH]1)Nc1sc2c(c1C(=O)[O-])CCC2
",0.5046,0.8737909653020001,3.004815390533138
"C[C@@H]1CN(CCNC(=O)Cn2nc([O-])c3ccccc3c2=O)C[C@@H](C)O1
",-0.3045,0.8141730474779999,3.4151548094864594
"NC(=O)[C@H]1CC(C(=O)Nc2ccc(Br)cc2F)=NN1c1ccccc1
",2.6469,0.8172434592669999,2.691447933469627
"CCc1nc(-c2ccc(N3CC(C(=O)NC[C@H]4[NH+]=c5ccc(C)cc5=[NH+]4)=C(C)N3)cc2)no1
",-2.23748,0.362417802048,4.423667193240557
"O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCc2ccccc21
",4.1917,0.441915773499,2.3397140835330603
"Cc1cc2[nH]c(C(=O)[O-])c(C=O)c2s1
",0.71382,0.751401537266,3.6110769419674416
"Cc1cc(C)nc([C@@H](C#N)C(=O)c2sc3ccccc3c2C)n1
",4.1066400000000005,0.65530735099,3.0758375554316544
"CCn1cc(NC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)cn1
",2.2026,0.7439437155949999,2.4434547496913765
"CC[C@]1(C)C[C@@](O)(C2(C#N)CCC2)CCO1
",2.39048,0.782017186051,4.3301639514718
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCc3nn(C)c(=O)cc3C2)c1C
",1.14134,0.6466781055399999,3.2220039537268215
"O=C(/C=C/c1ccco1)NCc1ccc[nH+]c1N1CCCCC1
",2.4136,0.862709056223,3.261724162114106
"CN(CC(=O)NC(=O)NC1CC1)CC(C)(C)C[NH3+]
",-0.8255,0.607457590294,3.094569272145762
"COc1ccc([N-]S(=O)(=O)c2cccc3nsnc23)cc1OCc1cn2ccccc2n1
",4.3207,0.336621276125,3.324747350336384
"C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+](C)Cc1ccccc1N1CCCC1
",1.9778,0.6355418295449999,3.7963691637074968
"CC[NH2+][C@H](C)c1cc(F)c(C)cc1OC[C@@H]1CCCO1
",2.33622,0.869936787801,3.8982202250032794
"C[C@@H]([NH2+]C[C@]1(C)CCCO1)c1nc2cc(Cl)ccc2n1C
",2.4202,0.942478545264,4.1625124242291465
"Cc1ccc2oc(=O)c3cc(C(=O)N(C)c4ccc(F)cc4)sc3c2c1
",4.73182,0.46001710579,2.4125709014763044
"CCCn1nc(C(=O)NNC(=O)c2cnn(CC)c2)c2ccccc2c1=O
",1.0977,0.663899454894,2.3545279861295203
"C[C@H]1CC(N2CCO[C@]3(CCc4ccccc43)C2)C[C@@H](C)O1
",3.1163,0.7850364134110001,4.328606530263682
"CCc1ccc(CNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2cccc3ccccc23)nc1
",1.3869999999999998,0.549626391406,3.946433133214239
"Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)CCl)CCCCC1
",5.21244,0.636949495111,2.5020073230221644
"CC(C)(C)c1nnnn1C[C@@H](O)COc1cccc2ccccc12
",2.5637,0.778228292696,2.7727374586197855
"O=C(NN1C(=O)c2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
",4.2688,0.4227847088490001,2.8376230765082258
"N#Cc1ccsc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O
",2.59318,0.806677929905,2.9086115118630667
"COc1cc(Br)c(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC
",4.1362,0.803191002621,2.026414704442507
"C[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",0.9633,0.833489113864,4.15743440554756
"CCC[C@H](C)NC(=O)c1cc(Br)c(Br)s1
",4.1915,0.828396271299,2.8032500358771224
"NS(=O)(=O)N1CCC(C(=O)NC(C2CC2)C2CC2)CC1
",0.2067,0.7787704365449999,2.4957029748786166
"C[S@](=O)CCCNC(=O)Nc1cccc([N+](=O)[O-])c1
",1.4849,0.473928642079,2.7104351505385504
"CCc1ccc([C@@H](CO)NC(=O)[C@H]2SCCc3sccc32)cc1
",3.4907,0.8509830841949999,3.4523027690192407
"CN[C@H](c1cc(Br)ccc1F)[C@]1([NH+](C)C)CCC[C@@H](C)C1
",2.9421,0.838487308476,4.554301584133235
"CNC(=O)c1ccc(N/C(=[NH+]\C(C)C)c2ccccc2)cc1
",1.3939,0.596071925611,2.6223858882041267
"COC(=O)c1ccc(C[NH+]2CCC(N3CCCC3=O)CC2)cc1F
",0.782,0.841330935134,3.4778479623610585
"CCc1nn(C)cc1NC(=O)c1ccc(-n2cncn2)c(F)c1
",1.9546,0.802724844688,2.5449783528554906
"O=C(COC(=O)c1ccoc1)Nc1nccs1
",1.5316,0.842195665083,2.2746684656710108
"COc1ccccc1S(=O)(=O)N1CCC[C@@H](c2cc(C[NH+](C)C)n(C)n2)C1
",0.6415,0.7964369372579999,3.633657340449689
"CCOc1nc(C)ccc1-c1noc(-c2ccccc2F)n1
",3.64482,0.716298518056,2.218485994549395
"C=CC[NH+]1CCN(Cc2nnnn2C2CCCC2)CC1
",-0.3253,0.7759355641940001,3.886915273879052
"COc1cc(C)ccc1NC(=O)N[C@@H](C)c1cccc(Br)c1
",4.64882,0.794134783878,2.2713126828349917
"C[NH2+][C@@H]1CC[C@@H](Oc2ccccc2F)C1
",1.3188,0.8085756521690001,3.914796537682305
"C#CCN(CC#C)Cc1coc(-c2cccc(Cl)c2)n1
",3.0634,0.78113274396,2.8701749047031786
"CNC(=O)[C@H](C)CN(C)C(=O)c1cc(OC)c(C)c(OC)c1
",1.46632,0.872444716816,2.7251773564880786
"C[C@H]1CN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C[C@@H](C)O1
",0.3817,0.850646215491,2.7808150944909062
"CCOc1ccc(S(=O)(=O)/N=C(\[O-])C(c2ccccc2)c2ccccc2)cc1
",3.3649,0.445987700647,2.3846933138934325
"CCc1cc(C[C@H](O)[C@@H]2C[NH+](C)CCN2C)n(CC)n1
",-0.8025,0.776929531522,4.909719979188196
"O=C(CSc1ccccn1)N[C@@H](c1ccc(F)cc1)c1cccs1
",4.2801,0.641526919125,2.5721523584258605
"CCc1nn(C)cc1NC(=O)C1C(C)(C)C1(C)C
",2.6032,0.892223799915,2.817739506259473
"Cc1c(O)ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C
",2.71804,0.508301478644,2.0613217926496006
"O=C(Nc1cccc(F)c1F)N1CCC[NH+](Cc2ccc(F)cc2)CC1
",2.4266,0.862409599435,3.5997415000919606
"Cc1cccc2c(N3CCCN(S(C)(=O)=O)CC3)c(C#N)cnc12
",1.8866,0.836443534307,2.425782516963612
"Cc1cnn(-c2ccc(NC(=O)C(=O)N3CC[C@H](C)[C@@H](O)C3)cc2F)c1
",1.4876200000000002,0.8023327368240001,3.297641611383193
"O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)[C@@H]1CC=CCC1
",2.3827,0.863977298246,2.597198072711574
"O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
",4.0838,0.638475592059,2.155403844714
"COc1ccc(CC[C@H](C)NC(=O)C(=O)Nc2cc(C)ccc2F)cc1
",3.21872,0.767392198169,2.397540252690712
"COc1ccc2c(c1)C[C@@H](C(=O)NCc1c(C)nn(C)c1C)CO2
",1.91304,0.936095775313,2.7409211791573678
"Cc1ncc(C(=O)N2CCO[C@H](C)C2)c(Br)c1Cl
",2.66682,0.7902581184890001,3.1215006005219483
"CC(C)CCc1noc(COc2cc(F)cc(F)c2)n1
",3.5154,0.794434785521,2.342347938248581
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccc2)ns1
",3.2945,0.557690673831,2.066898355829484
"Cc1ccc(-n2nc(C)cc2NC(=O)c2ccoc2)nn1
",2.1244400000000003,0.798360430421,2.5150774665860163
"CC(=O)CCc1ccc(O[C@H](C)C(=O)N2CCc3sccc3C2)cc1
",3.6219,0.7727740590790001,2.7067989441490887
"Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)c2ccccn2)CC1
",1.88192,0.711411358671,2.7498042586944305
"O=C1N[C@@H](CCc2ccccc2)C(=O)N1C[C@@H](O)c1ccc(C(F)(F)F)cc1
",3.292,0.728835210168,3.0092967375881123
"NC(=O)[C@H]1CCCCN1c1ncc(N)cc1Br
",1.2705,0.8709094000030001,2.9530203892574605
"C[NH2+]C[C@H](C)C(=O)NC[C@](C)(O)CO
",-2.3248,0.415771963924,4.50317924607321
"COCCOCCSc1cccc(C)c1N
",2.33232,0.452469639722,2.3198530907329484
"O=C1/C(=N/O)c2ccc(Cl)cc2N1Cc1ccccc1
",3.0651,0.6732192269920001,2.0410744998448798
"COCC[NH2+][C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",-1.1292,0.582113147605,3.4068855329774617
"C[C@H]1CC(Nc2cccc(C[NH+](C)Cc3cscn3)c2)C[C@H](C)O1
",2.7259,0.840512794208,4.418756671581244
"CCOc1ccc(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
",3.3897,0.566169158134,3.275129071116764
"C[C@H](CO)CS(=O)(=O)Cc1csc(-c2ccoc2)n1
",1.9463,0.886689894253,3.3734602873030917
"CCCCN[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]CC(=O)[O-]
",-3.145,0.489289451554,4.852126446235005
"CC[C@H](C)Oc1ccc(NC(=O)c2cnc(C)cn2)cc1
",3.21462,0.901799353278,2.4514356092133265
"CCOc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1S(=O)(=O)N(C)C
",3.99544,0.579916382365,2.156476554281129
"COc1ccc(-c2noc(-c3cccnc3)n2)cc1OC
",2.8158,0.7280890547840001,1.9292562307726493
"C[C@H]1CCC[NH+](CCNC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
",1.6582,0.624500086791,4.138881570765859
"CCN(C(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1)[C@H]1CCS(=O)(=O)C1
",1.0384,0.718571701772,3.2539740001974065
"Cc1ncc([C@H](C)[NH2+]CCNC(=O)c2ccc(Cl)c(Cl)c2)s1
",2.81272,0.774497278635,3.619773716882912
"O=c1[nH]c(CNCc2ccc(F)cc2)nc2ccccc12
",2.352,0.773227607876,1.984266319045032
"CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCCC3)[C@@H](C(=O)[O-])C1
",3.3503,0.669295260681,3.646606873267289
"Cc1nn(C[C@@H](O)COc2ccccc2C(C)C)c(C)c1[N+](=O)[O-]
",2.9714400000000003,0.61514072349,2.758683330530678
"CNC(=O)/C(C#N)=C\c1ccc(OCc2ccccc2Cl)cc1
",3.5719800000000004,0.658118998682,2.063698826228272
"COCCc1noc(C[NH+]2CCCN(Cc3ccccc3)C[C@@H]2C)n1
",0.9378,0.821274500618,3.996035565683109
"CC1(C)CC2(C[C@@H](c3ccc4c(c3)OCO4)[C@H]1[N+](=O)[O-])OCCO2
",2.7073,0.607744950774,4.326034535290448
"COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)C2=NC(=O)NC(=O)C2)cc1
",3.1502,0.513317543071,3.2449477659019013
"Cc1cccc(C)c1OC1CCN(C(=O)CSCC(F)(F)F)CC1
",3.96874,0.767343580068,2.49278105573827
"C[C@H]1CN([C@H](C(=O)[O-])c2ccccc2)S(=O)(=O)C1
",-0.2409,0.783249884842,3.839459612275655
"O=C(NC[C@H](O)c1ccc(F)c(F)c1)Nc1cccc2[nH]ccc12
",3.3012,0.5816027930259999,2.6497082730994226
"CCc1cc([O-])nc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)NCc2ccc(F)cc2)n1
",2.4757,0.670316301859,3.639982095759507
"COC(=O)C[C@@H]1CCCC[NH+]1Cc1n[nH]c(=O)[nH]1
",-1.4015,0.610193350222,4.9515226836580535
"CC(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1C
",3.6044,0.579655743957,2.270304541438712
"O=C(Cn1cc(Br)ccc1=O)NCC1(O)CCOCC1
",0.2685,0.8405172259829999,2.5696374986881416
"CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1Cl
",2.8929,0.876601275334,2.545419855603756
"C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)c1ccncc1
",2.2962,0.6778624122300001,2.8431601096804577
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)C1=Cc2ccccc2OC1
",2.3104,0.870782942784,3.1392831885996606
"CSc1cc2c(cc1I)OCO2
",2.7418,0.58289202466,2.6559139595978842
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H]1C[C@@H]1c1c(F)cccc1F
",2.8089,0.873950711385,3.810558916125663
"C[C@@]1(C[NH2+]C[C@@H]2OCCc3ccccc32)CCCO1
",1.4329,0.899844790626,4.251235790718775
"COc1ccc([C@H](C(=O)[O-])[NH+]2CCCN(Cc3ccccn3)CC2)cn1
",-0.933,0.7552937878329999,4.290384457537038
"C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC2CCCCC2)C1=O
",2.9421,0.516601803805,2.710627034496058
"COc1cccc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)n1
",1.1644,0.838762189982,1.982935429293644
"Cc1cccc(OC(=O)C(C(F)(F)F)C(F)(F)F)c1C
",3.94964,0.453454839451,2.574749279554334
"CC1(C)CN(C(=O)c2cccc(NC(=O)c3ccco3)c2)CCO1
",2.7829,0.934639102762,2.199790948786397
"O=c1ccc(Cl)cn1Cc1ccccc1
",2.55,0.7595891807680001,1.6568587001992654
"CNC(=O)c1nnn(-c2ccc(OC)cc2)c1N
",0.2177,0.828410213556,2.086511118299608
"CC(C)COC1CCN(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)CC1
",1.7803,0.7897029806999999,3.752645174564945
"Cn1cc[nH+]c1-c1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccco2)c1
",2.3425,0.771281272155,3.5029882043550136
"Cc1cc(C)n(-c2ncnc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2N)n1
",3.26634,0.893146321363,4.3578525703167115
"C[NH+]1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)C2
",-0.1835,0.7786362313249999,5.398544575193622
"C[C@H]1C[NH+](CC(=O)c2cc3ccccc3o2)C[C@@H]1C
",1.7862,0.85787793528,4.269621962879947
"O=C(OCc1ccc(-n2cccn2)cc1)[C@@H]1CCCc2ccccc21
",4.0356,0.653017877522,2.6176416251833188
"Cc1cnn(C[C@H]2CCCCN2C(=O)c2cc3ccccc3[nH]2)c1
",3.36772,0.788287460487,2.8262886221621244
"CC(=O)Nc1cccc(-c2nc(-c3cccc(C(=O)NC(C)C)c3)no2)c1
",3.5002,0.705827648284,2.0346308201376164
"COc1ccc(-c2csc(-c3cc(NC(=O)/C=C/c4ccccc4)n(C)n3)n2)cc1OC
",4.8797,0.391794772184,2.4235405049377423
"C[NH+](C[C@H]1CC=CCC1)C(C1CC1)C1CC1
",2.046,0.679560957219,4.714470212652481
"CC(C)(C)NC(=O)CNC(=O)Nc1ccc2c(c1)C(=O)CCC2
",2.2418,0.800651992151,2.2060848279188896
"O=C(NC1CC1)c1ccc(-c2cccs2)nc1
",2.7023,0.897557116038,1.948772390317794
"CCOc1ccc(NC(=O)NCCCc2c(C)noc2C)cc1F
",3.58354,0.739600151292,2.1356745950347946
"C[C@@H](Sc1nnc(CN2CCCC2=O)o1)c1nc(-c2cccc(C(F)(F)F)c2)no1
",4.1141,0.509360168731,3.1667249769607166
"O=C(NCCc1cccc(F)c1)N[C@@H]1CC(=O)N(C2CC2)C1
",1.4307,0.873180726259,2.6083892072624426
"CCc1nc2c(s1)[C@H]([NH2+]Cc1cccc(-c3ccccn3)c1)CCC2
",3.9085,0.7328928662199999,3.7050511885928823
"CC(C)OC(=O)[C@@H]1CCC[NH+]1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",0.9947,0.796806950693,4.616645170395676
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NC2CC[NH+](C3CCCCC3)CC2)C1
",-0.2688,0.579755845712,5.1745164142038655
"N#Cc1ccc(CSCc2ccc(C(N)=O)cc2)cc1
",3.09058,0.904632196549,1.915018629399535
"CC(C)=CCSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl
",4.1435,0.625696606928,3.7566202755598996
"CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4cc[nH]n4)C3)cc2N1
",3.5696,0.79124923241,4.5239052513941305
"CC(C)(C)C[NH+](CCC#N)Cc1cnn([C@@]2(C)CCS(=O)(=O)C2)c1
",0.76148,0.83246594829,4.998876671471682
"Cc1cc([C@@H](C)NC(=O)c2cnn(-c3ccncc3)c2C)c(C)s1
",3.74506,0.7640263023970001,2.8382038427624203
"CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1c1ccccc1
",4.0913,0.449226834248,2.7705264539790453
"Cc1occc1-c1nn(C[NH+](C)[C@H]2CCc3ccccc32)c(=S)n1C
",2.67921,0.7287337112890001,4.226242312592384
"N#Cc1ccc(OC2CCC(NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1
",2.90198,0.813292076478,2.5152850027970626
"COc1ccccc1C(=O)N1CCN(C(=O)CCCc2cn[nH]c2)CC1
",1.7256,0.861472747683,2.192195643309814
"COc1ccc(CN(C)C(=O)c2cnccn2)cc1F
",1.8965,0.860049994505,2.056877333852976
"C[NH2+]Cc1cnc2ccc(Br)cn12
",0.79,0.8417510828389999,3.745645571214647
"Cc1cccc(NC(=O)NCC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1
",2.8557200000000003,0.861856811337,2.5614647969931443
"O=C(NCc1nc2ccccc2n1Cc1ccccc1F)C1CC1
",3.2499,0.7706831739100001,1.9339692588395163
"CCN(C(=O)c1ccc([S@](=O)C(C)C)cc1)c1cc(C)ccc1C
",4.48614,0.767271175259,2.8395938630750592
"C[C@@H](CCCO)NC(=O)Nc1cccc(C(=O)NC2CC2)c1
",1.8613,0.623589322751,2.3935174747643764
"COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl
",4.9147,0.6258541952350001,1.831544250378423
"CC(C)C[C@]1(Cc2ccc(C(F)(F)F)cc2)CCC[NH2+]1
",3.39,0.8563513486579999,3.879136908268839
"CSc1ccc(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)n2)cc1
",3.42342,0.502881072273,3.1182215149278183
"CC[C@@](C)([C@H](O)Cc1nccs1)[NH+]1CCCC1
",0.8939,0.832472701534,5.055736396067782
"C[C@@H](C(=O)[O-])[NH+](C)Cc1ccc(-c2ccccc2)cc1
",0.5067,0.8764577589700001,3.7237611590692117
"Cc1cccc(/C=C/C(=O)OCCN2CCN(C(=O)C3CCC3)CC2)c1
",2.49572,0.579807123362,2.1505652482994204
"COc1ccc(OC)c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1
",3.6482,0.6604987819020001,2.4681235479961394
"C[C@@H](C[NH2+][C@H](C)c1ccc2[nH]c(=O)[nH]c2c1)Oc1ccccc1F
",2.0872,0.650005017681,3.8456780707059295
"CCC[NH+](C)CC(=O)Nc1ccccc1Cc1ccccc1
",2.1406,0.8093398552169999,3.2222110434907307
"C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)N(C)C)CC1
",0.6866,0.7662603145129999,2.6005368770279205
"Cc1cccc2c1[C@@H]1c3c(C)cccc3[C@H](CC(=O)[O-])C[C@H]1CC2
",3.62504,0.8260379376170001,4.034713380217877
"CC[NH2+][C@]1(CO)CCC[C@H]1CC[NH+]1CCC[C@H](C)CC1
",0.1959,0.656636851653,5.985717177913375
"CCc1ccc(CNC(=O)[C@@H](CC)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
",4.02894,0.450769395612,2.9144036696673545
"C[C@@H](C(=O)NC(C)(C)C)[S@@](=O)Cc1coc(-c2ccccc2)n1
",2.8935,0.904971456827,3.3328373344538047
"Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2ccccc2Cl)cc1
",3.99482,0.5531773580430001,2.0678171600472783
"CN(C)C(=O)c1ccc(F)c(NC(=O)N[C@@H]2CCC[C@H]2CO)c1
",1.81,0.7957404076379999,2.9307384333549042
"CCOc1ccc(F)c(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)c1F
",4.3969,0.769849615372,2.6948803251955487
"CCOc1ccc(Cl)c(C(=O)/N=c2\[nH]c3ccccc3n2CC)n1
",3.1775,0.778302157355,2.872907464623502
"CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(F)cc2)nc1C
",3.3083,0.6060405246230001,2.168873720232892
"CNS(=O)(=O)c1cc(C(=O)NCCOC)ccc1OC
",-0.0205,0.710562074736,1.9046183594940016
"C[NH2+][C@H](C)C[C@H](C)S[C@H](C)CCO
",0.8508,0.658026541685,5.103582090942567
"C[C@@H]1c2cc(F)ccc2CCN1C(=O)CSc1nnnn1C
",1.5872,0.810555498565,2.88326216011604
"Cc1cc(C)n(C[C@H](C)CNC(=O)Cc2cccs2)n1
",2.5564400000000003,0.8870532071189999,2.771924360816291
"Cc1cc(NC(=O)[C@@H](C)OC(=O)c2c(C)cc(=O)oc2C)on1
",1.7370599999999998,0.8602452605159999,2.944486268210809
"COc1ccc(CNC(=O)C2CCN(c3ncccn3)CC2)cn1
",1.413,0.903608435204,2.148402694099909
"CN(C)C(=O)NCC(=O)N(C)Cc1cccc(-n2cccn2)c1
",1.1019,0.909878963405,2.3479275133584494
"CCc1nn(C)cc1NC(=O)C(=O)NCCc1csc(C(C)(C)C)n1
",2.0339,0.799524828657,2.8414044035974566
"C[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1ccncc1
",3.3560000000000003,0.862528525001,2.7561238691604526
"O=C(NCc1cc2c(s1)CCCCC2)N1CC[C@@H](CCO)C1
",2.9309,0.830095684708,2.9304829184907315
"Cc1cc(-c2snnc2[C@@H]2CCCN(C(=O)[C@@H]3CC=CCC3)C2)on1
",3.56382,0.765576167497,3.8319927838074497
"COc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1
",3.4257,0.515019038158,3.111480784288311
"COc1cc(OC)cc(C(=O)NNC(=O)c2cc(OC)ccc2Br)c1
",2.5497,0.7405024455179999,1.9925997311599204
"Cc1[nH+]ccn1[C@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1
",2.2482,0.842679299381,4.056180274259962
"C#CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)ccc21
",3.5017,0.620966636545,2.5757137971559705
"O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.5914,0.7278733050499999,3.1586619529430218
"c1ccc([C@@H]([NH2+]Cc2ccccn2)c2ccccn2)cc1
",2.3296,0.7778879622310001,3.2877444935493294
"C[C@H]1OCC[C@@H]1C(=O)N1CCc2cc(C(C)(C)C)ccc2C1
",3.2938,0.7826474217389999,3.264512433709064
"Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)Cc2ccccc2N2CCOCC2)c1C
",1.70164,0.537058646872,3.5443963344267804
"CCCN[C@H](c1ccc(SC)cc1)c1[nH+]ccn1C
",2.6501,0.819484975005,3.8581853477772095
"N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1cccc(I)c1
",3.09158,0.572848596605,2.993036130725713
"Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC[C@@H](C(=O)NC2CC2)C1
",2.37692,0.844853668569,3.9892011228177036
"CC(C)C[C@@H](O)C1CC[NH+](Cc2cc(F)cc(Cl)c2)CC1
",2.681,0.8544070693800001,4.222716452624738
"COc1cccc(F)c1[C@@H](C)NC(=O)c1cnc([C@@H]2CCCO2)s1
",3.6333,0.87114961127,3.3089217358643026
"O=C(NCCOc1ccccc1)NNc1ccccc1Cl
",3.0451,0.561189102113,1.855957870116912
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1
",4.2743,0.728827473041,2.493280072921655
"CCCC(=O)Nc1ccccc1NC(=O)CSc1ccccc1
",4.1560000000000015,0.721500569694,1.7498509617850218
"CCOc1cccc(CO)c1OCC(=O)NC(C)C
",1.481,0.792667779816,1.9910406595008467
"Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2SCC#N)cc1
",3.379,0.614732113821,2.5310958751327863
"CC(C)NS(=O)(=O)[C@@H]1CCN(C(=O)CSCC(F)(F)F)C1
",1.2106,0.7930781219499999,3.352139138903976
"Brc1ccc2ncc(CN3CCC[C@@H]([NH+]4CCCC4)C3)n2c1
",1.7399,0.904551219112,4.35629956420079
"COc1cc(I)c(Cl)cc1C(=O)N[C@H](C)C(=O)N(C)C
",2.1597,0.776721634247,2.7483957893877182
"CCn1c(C[NH+]2CCC[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",0.8919,0.811621838206,4.066421205043733
"Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1S(N)(=O)=O
",1.95092,0.898928817538,2.6910536168456285
"CC[C@H](C)N(C)C(=O)COc1ccccc1/C(N)=N/O
",1.4168,0.36026660423,2.7231137381056687
"CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
",2.05212,0.459224598389,2.522773236982223
"C[NH+]1CC[C@H](NC(=O)c2ccc(CC#N)cc2)[C@@H]1c1ccc(Cl)cc1
",2.16418,0.886597071311,3.9721605199438534
"CCn1nc(C)c(Br)c1COc1ccc(CCl)nc1
",3.68672,0.755436605933,2.5643670857596423
"CCn1ncc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H]([NH+](C)C)[C@@H]3O)c1C
",-0.11178,0.725127442463,5.524209474514969
"O=C(CC1CCC1)N(Cc1ccccn1)c1ccc(Cl)cc1
",4.4584,0.780801224308,2.077103576966977
"COc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cn1
",1.0049,0.863573973635,2.5067397742783233
"Cc1ccc(NC(=O)CCOc2cccc(C=O)c2)cc1C(N)=O
",2.31402,0.763897189339,2.001999279305746
"O=C([C@@H](c1ccc(Cl)cc1)N1CCOCC1)N1CCCC[C@@H]1CC[NH+]1CCCC1
",2.1632,0.768427913328,4.08774050497922
"Cc1cc(N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)ncc1[N+](=O)[O-]
",3.19332,0.608450017191,3.150677384019078
"CCSc1cncc(NCc2noc(C)n2)n1
",1.89212,0.817949661048,2.8881576336458945
"O=C(NCCCC(=O)N1CCCSCC1)C1CC1
",1.2583,0.774146516354,2.189560222372005
"COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
",3.6312,0.430911175291,2.1593670999886907
"C[C@H]1CN(C2CCN(c3cccc[nH+]3)CC2)CCO1
",1.1902,0.811624396447,3.9281256408175023
"O=C(CCNC(=O)c1ccsc1)NCc1ccccc1CO
",1.6767,0.7325002866600001,2.058868412131812
"CCn1cc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)OC)c(C)n1
",1.38382,0.5830316342,4.608569513779746
"Cc1ncccc1CN1CC[NH+]([C@H](C)c2ccc(F)cc2F)CC1
",2.1299200000000003,0.929224167257,3.81332682513562
"C/C(=N\NC(=O)Cc1cccc2ccccc12)c1cccc(O)c1
",3.6283,0.555093923844,2.0039886568328282
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(C)n(-c2ccccc2)c1C
",4.42168,0.6720738034370001,2.103018959982764
"CC(=O)Nc1cccc(CNC(=O)N[C@H](CO)Cc2ccccc2)c1
",2.0478,0.624028627713,2.33855365704183
"CC/C=C(\C)[C@@H](O)[C@H](C)C(N)=O
",0.825,0.6249549974899999,3.7445448371735246
"COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(N2CCCCCC2)cc1
",4.6212800000000005,0.584527969617,2.070065664320781
"C[C@H](O)C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O
",-2.9115,0.486245428041,5.283248154290981
"[NH3+][C@H]1C=C[C@@H](C(=O)Nc2ccc(Cl)c(Br)c2)C1
",2.2276,0.809827908509,3.9870626235636895
"COCC[C@H]1CCC[C@@]1([NH3+])C(=O)[O-]
",-1.4464,0.619017111262,4.7507751136866005
"CC(C)(Cc1cccc(Br)c1)NC(=O)[C@@H]1CCC(=O)O1
",2.592,0.8552880765,2.969492432744362
"CCCc1ccc(NC(=O)CN2CCN(c3cc(Cl)ncn3)CC2)cc1
",2.8432,0.783152969129,2.073582104848276
"Cc1cccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1
",-0.15517999999999998,0.527760312488,3.6482518512407376
"Fc1ccc(-c2cc(-c3nnc4sc(COc5ccccc5)nn34)[nH]n2)cc1
",3.961,0.472792503213,2.458987896840604
"CCCn1ccc2ccc(NC(=O)C(=O)N3CCC(C(=O)NC)CC3)cc21
",1.9744,0.8117780683689999,2.371759160218588
"Cc1cncc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)nc2)c1
",3.38432,0.883058263839,2.1734048319620456
"CCOC(=O)c1sc(Nc2nc3ccccc3nc2Cl)c(C#N)c1C
",4.4451,0.651328298747,2.515916291121698
"C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
",0.72238,0.83370218279,3.3138226515855003
"COc1ccc(CC(=O)N(C[C@H]2C=c3cc(OC)ccc3=[NH+]C2=O)c2ccccc2)cc1
",0.6168,0.608994985188,3.5583902313754963
"COC(=O)c1cc(Br)ccc1NCCOc1ccccc1
",3.7266,0.6190270641,1.7899036204321703
"O=C(NCc1cccnc1OC1CCCC1)N[C@@H]1CC(=O)N(C2CC2)C1
",1.9655,0.8187436403659999,2.9332944065368647
"NC(=O)[C@H](Sc1ncccc1Cl)c1ccccc1
",3.0537,0.864632804651,2.5148261892189647
"O=C(c1cccc(NS(=O)(=O)N2CCCCC2)c1)N1CCCC1
",2.0652,0.918257102977,1.998064248498311
"Br[C@H]1c2ccccc2CC[C@@H]1Cc1nccs1
",4.3842,0.718308437062,3.329513549913935
"O=C([O-])c1ccc(Nc2ccnc(Cl)n2)cc1
",1.2371,0.8369258416850001,2.57459446645594
"O=[N+]([O-])c1cnn(CCc2nc3c4ccccc4ncn3n2)c1
",1.6249,0.422522090846,2.5945177293458186
"CCCCCC(=O)N[C@H]1CCSc2ccc(F)cc21
",4.0591,0.7944357615340001,2.6422879118797726
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Oc1cc(C)ccc1Cl
",4.07522,0.7484079610879999,2.521311777040124
"CN1C(=O)Oc2ccc(Cl)cc2[C@@H]1O
",1.7751,0.719979684865,3.1820188792835613
"CCN[C@]1(C#N)CCC[C@H](S[C@@H]2CCC[C@H](C)C2)C1
",4.11278,0.8096291533050001,4.254302282861569
"[NH2+]=C(c1cc(I)cc([N+](=O)[O-])c1)N1CCCCCC1
",1.5811,0.283508234262,2.986102644540482
"Cn1cc(NC(=O)c2cc(C#N)cs2)cc(Br)c1=O
",2.33328,0.914337384423,2.737292434648777
"CCCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c(C)c1
",5.4279199999999985,0.549914627411,2.4830813684992443
"CC(C)c1nn(C)c(Cl)c1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.9923,0.883254560864,4.336915083011043
"O=[N+]([O-])c1ccc2sc(OC3CC[NH2+]CC3)nc2c1
",1.3091,0.68621176824,3.601833838629412
"Cc1ccc([C@@H](C)NC(=O)c2c(C)oc(C)c2Br)cc1F
",4.59746,0.8368891529070001,2.709338999043835
"Cn1c(NN)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
",-0.0933,0.534968213199,2.404851860885921
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",0.677,0.712967600509,4.8044249598147495
"COc1cccc(NC2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)c1
",2.7541,0.920982102354,2.7172368049331883
"[NH3+]CC1CCC(c2nnc(-c3cccs3)o2)CC1
",2.3138,0.926095356279,3.0270993156871264
"CC(C)C[C@H](C)[NH2+][C@H](C)C1CC1
",1.7829,0.652230729773,4.518459824766575
"COC[C@H](O)CN1CCC([NH3+])CC1
",-1.3,0.61014673353,3.6661235901589535
"CN(c1cc(C(F)(F)F)nc(-c2ccccn2)n1)C1CCOCC1
",3.1726,0.8480423501279999,2.6781816727682997
"COc1ccc(CN2CCc3ccc(S(N)(=O)=O)cc32)cc1F
",2.0444,0.931628804464,2.1307700614353724
"COc1ccc2c(c1)[C@](O)(Cc1ccc[nH+]c1N)CC2
",1.4680000000000002,0.896615983881,3.962673117322942
"CC(C)(C)OC(=O)N1CC[C@H]1C=O
",1.1947,0.583506347262,3.0186559431001303
"O=C(CC1(C(=O)[O-])CCCCCCCCCCC1)N1CCOCC1
",2.2763,0.7929816031999999,3.045897078922754
"Cc1noc(C)c1[C@H](C)[NH2+][C@@H]1CCSc2c(F)cccc21
",3.29204,0.929687860037,4.311623767123542
"COCc1nn2c(c1-c1ccc(OC)cc1)NC(=O)[C@H]2CC(=O)Nc1ccc(Cl)c(Cl)c1
",4.5339,0.50076597516,3.139907890238371
"C[C@H](NC(=O)NCc1cc[nH+]c(N2CCCCC2)c1)c1nncn1C
",1.1799,0.862853525126,3.7775619994036944
"O=C(COCCc1ccccc1)Nc1nc(-c2ccco2)cs1
",3.6009,0.656176508107,2.08805696754397
"CC(C)CCCC(=O)C(C)(C)C
",3.4279,0.618430777236,2.125461561407837
"CCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(Cl)c1O
",4.23418,0.486128300094,2.2211962633584488
"O=C(NCc1cccc(N2CCOC2=O)c1)C1CCCCC1
",2.8397,0.92356074541,2.0636180687252192
"CC1=C[C@H](c2ccccc2)N2N=C(/N=C(\[O-])C(Cl)(Cl)Cl)NC2=N1
",2.3063,0.468191127255,4.398919766970115
"O=C(CSc1nnc2ccccn12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
",1.3322,0.5731265255319999,2.9010412631100917
"Cc1nc(SCC(=O)Nc2cc(Cl)ccc2C#N)n(CC(C)C)c1C
",4.41182,0.725285903267,2.35152951671963
"COc1cccc2c1C[C@@H]1O[C@@H]1C2
",1.5612,0.611124676313,3.09234610269759
"C=C1c2ccccc2C(=O)N1CC(=O)NC[C@H](O)COc1ccc(F)cc1
",1.8083,0.7846359989689999,2.6176500853889597
"COCc1nc2cc(NC(=O)C[NH2+]CC(F)(F)F)ccc2o1
",1.0384,0.845187816663,3.3199062071237044
"COc1ccc2[nH]cc(C(=O)NCc3ccc(F)cc3)c(=O)c2c1
",2.6058,0.771845351381,1.8979081433565332
"COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+](C)C)cc1Cl
",1.2414,0.7222133663,3.44560626352661
"C[C@H]([NH2+][C@@H](C)c1cccc(F)c1F)c1ccc(F)cn1
",2.8845,0.909861796221,3.9117639662620194
"CC[NH2+][C@H](c1ccccc1OC)[C@H]1CCc2cccnc21
",2.4446,0.914836585614,3.807427905025095
"Cc1occc1-c1nnc(S[C@@H](C(N)=O)c2ccc(F)cc2)n1C
",2.84132,0.712847536051,2.8726580333479528
"CCOc1ccccc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
",2.9866,0.802967087076,1.8704163917505632
"C[C@@H]1CN(C(=O)c2cnn(C)c2N)C[C@@H](C)O1
",0.2517,0.77924794015,3.198540493057748
"CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)n1
",3.02188,0.770834997984,3.4133496985088163
"CNC(=O)c1cccc(-c2noc(C3CN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)n2)c1
",3.7463,0.618832867024,2.3923091926984434
"Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](CCCc2ccccc2)C3)nc(C)n1
",1.84554,0.868302046523,4.913747389617495
"CCOc1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1
",3.9914,0.330264069289,2.3007565706017012
"CC[NH+]1CCC(CCNC(=O)NC[C@]2(O)CCCc3ccccc32)CC1
",1.2146,0.623675488165,4.035339329613788
"Cc1csc(S[C@@H]2CCC[C@@](C#N)(NC3CC3)C2)n1
",3.5006,0.90199268798,3.955934783392768
"C[C@H](C(=O)N(C)C1CCCC1)n1c(=O)oc2ccccc21
",2.5565,0.870088670572,2.7802183993045926
"O=C(c1cn(C[C@H]2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)nn1)N1CCCC1
",2.1729,0.584229012415,2.9473754832904806
"COCc1nc2n(n1)[C@H](c1ccc3c(c1)OCCCO3)C1=C(C[C@H](C)CC1=O)N2
",2.8538,0.84721293286,3.8256723731110887
"CC1=NNC(=S)Nc2c1c(=O)n(-c1ccccc1)c1ccccc21
",3.0147,0.664633369317,2.8495130715485466
"CCNC(=O)N1CCN([C@@H](C)c2nnc(-c3ccccc3)o2)CC1
",2.1447,0.933389716262,2.633299754508039
"O=C(N/N=C/c1ccccc1O)C(=O)Nc1cccc(C(=O)[O-])c1
",-0.1555,0.421242416092,2.4919609325778502
"CC1CCC(CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C)CC1
",2.4245,0.801290759111,3.2710360226646094
"Cc1cc(NC(=O)c2ccc(-n3cncn3)nc2)ccc1N(C)C
",2.2890200000000003,0.798807495783,2.267592306252462
"C[NH+](Cc1ccc(Sc2ncccn2)o1)Cc1[nH]nc2c1CCCC2
",2.0376,0.664615402935,4.318916677158371
"COCC[C@@H](C)C(=O)Nc1ccc([N-]S(C)(=O)=O)c(Cl)c1
",2.9159,0.8235806767560001,3.611336801241638
"CCc1cnc(C)nc1N1CCC[C@]2(CCC(=O)N(CC[NH+](C)C)C2)C1
",0.70092,0.8546139095999999,4.464968824136942
"CC[NH2+]CC/C=C(/C)[C@H]1CCOC2(CCC2)C1
",2.2554,0.578094702639,4.9616131082946575
"COc1ccc(-n2ccn3c(SCc4cccc(C)c4)nnc3c2=O)cc1
",3.48952,0.486586187694,2.2962490387610988
"CCc1nn(C)c2c1nc(CCl)n2CC[NH+]1CCCC1
",0.7497,0.8413092397159999,4.427325511990627
"CCc1ccc(C(=O)NC[C@H](OC)c2ccc(F)cc2)cc1
",3.5056,0.866414725033,2.2895524826966884
"C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1c[nH+]c2n1CCCC2
",2.3227,0.940321828344,3.6577202403428966
"CCOC(=O)C1(C)CC[NH+](Cn2nc(C)n(CC)c2=S)CC1
",0.94801,0.655616174798,4.088393357186757
"COc1ccc(OC)c(-c2csc3nnc(SCC(=O)N4CCCCC4)n23)c1
",3.5796,0.556133031898,2.4436622455173644
"CCOC(=O)c1cc(C[NH2+]CC(=O)[O-])c(C)o1
",-1.42198,0.65214024113,3.857888989867313
"C[C@@H]1CCO[C@@H]1C(=O)Nc1ccnc(-c2ccccc2)n1
",2.5071,0.938511252055,3.0656644750124844
"CC(C)C[C@@H](C)NS(=O)(=O)c1ccc(Cl)nc1
",2.4479,0.8402919605660001,2.6640465758368386
"CNC(=O)Cn1ccc(C(F)(F)F)n1
",0.6479,0.7874244285850001,2.3999126023241555
"CC(C)CNC(=O)Cc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ncccc23)cc1
",3.3477,0.436333092811,2.3112865642707567
"CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc23)CC1
",-1.099,0.727921661021,4.20509602192148
"O=C(N/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(NC(=O)c2ccccc2)cc1
",2.6846,0.368761290859,2.4023464309282367
"Nc1cnc(-c2ccoc2)nc1
",1.3188,0.692180671799,2.575135847122123
"Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(Cl)c1
",4.20852,0.500793009276,1.9370068376407303
"CCCCC[C@H](C)CC(=O)N1CC[C@@H](C(N)=O)c2ccccc21
",3.5987,0.761592528923,3.0980917987395205
"COC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
",3.12582,0.7169174290899999,2.0034650476991067
"CCCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1
",3.9941,0.676983252792,2.1519126878442267
"Cc1c(Cl)cccc1N/C([S-])=[NH+]/N1CCOCC1
",0.29102,0.476387865446,3.5673747020100137
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc(COC(C)C)c1
",3.8129,0.747231908892,3.488782652740636
"Cc1ccc(Nc2cc(C)n3c(=O)n(Cc4ccc(F)cc4)nc3n2)cc1
",3.4388400000000003,0.590651683358,2.34261627152833
"O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1CCCN1CCOCC1
",2.5751,0.636765172162,3.263942983573317
"CC1(C)[C@@H](NC2CCC(O)CC2)CCC[NH+]1Cc1ccccc1
",1.9056,0.7981254238459999,4.163575496291967
"C/[NH+]=C(/NCC[NH+](C)C1CCCC1)N[C@H]1CCS(=O)(=O)C1
",-3.1236,0.330902010263,5.261939282117022
"C[C@@H](C(=O)NCc1ccc(F)cc1)n1nnc(-c2cccc(C(F)(F)F)c2)n1
",3.3754,0.6619097397820001,2.7160739291914897
"C[C@@H](c1cccc(O)c1)[NH+](C)Cc1cccn1C
",1.5066,0.847918167799,4.092787317142217
"COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
",4.8313,0.367816935186,2.188242789488836
"COCCOc1ccc(C[NH+]2C[C@@H]3CCCC[C@H]3C2)cc1
",1.9167,0.8138130692319999,3.944146995453439
"CCOc1ccc(-c2nnc(NCc3ccccc3)s2)cc1
",4.2159,0.710848199332,1.8334866707962263
"Cc1nc(C)c([C@@H](C)NC(=O)c2cccc(C[S@@](C)=O)c2)s1
",3.12944,0.9003070276459999,3.1767158637216744
"CN(Cc1ccc(O)cc1)C(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1
",3.7811,0.8334468275910001,2.656148338398687
"Cc1ccc(C)c(CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c1
",4.03314,0.779687684119,2.6041309798044807
"Cn1c(COc2ccc(Cl)cc2)nnc1SCCN1CCOCC1
",2.4718,0.6991799493649999,2.1865350017922154
"Cc1[nH]c(C)c(S(=O)(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1C(=O)N1CCCC1
",4.21164,0.395241876699,2.4546333530904274
"O=C(CNc1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2ccccc2)c1
",3.8977,0.404500410611,1.8546550976101963
"N#C[C@H](C(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1
",4.34858,0.6348579301030001,2.9113183683687165
"Fc1ccc2[nH+]ccc(Nc3ccc(Br)cc3)c2c1
",4.2991,0.718122725292,3.099445027440601
"Cc1cc(C(=O)N2CCN(C(=O)CCC(=O)c3ccccc3)CC2)c(C)o1
",2.8439400000000004,0.755678525967,2.079669079246928
"CNc1nc(CN2CCN(c3ccccc3-c3ccccc3)C(=O)C2)cs1
",3.7006,0.715010779883,2.2913321935809616
"C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+][C@H]1C=CCCC1
",2.4085,0.837035857537,4.046529840387892
"O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccccc1Cl
",3.5061,0.818605637802,2.0509314095244218
"CC1(NC(=O)NCCCc2ccc(O)cc2)Cc2ccccc2C1
",3.1815,0.7291185682250001,2.366629459508415
"C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(F)cc1
",4.6254,0.6662284456149999,2.8172539456696555
"O=C(Nc1cccc(NC(=O)C2CC2)c1)C(=O)N[C@H]1CC=CCC1
",2.1985,0.586778126202,2.6881170966288352
"CCn1ncc(NC(=O)Cn2ccnc2-c2ccccc2)n1
",1.8002,0.783986185263,2.4666493187252194
"CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(F)cc2)c1
",3.4239,0.822096021934,1.796807321050757
"Cc1n[nH]c(=S)n1CCNC(=O)Nc1ccc(N2CCCC2)c(F)c1
",2.81011,0.708537001431,2.4086614203586567
"Cc1ccc(S(=O)(=O)CCC[NH+]2CCC[C@H]2c2ccccc2)cc1
",2.57882,0.872577495794,3.872273604839316
"CCC[N+]1(CCC)Cc2cc3ccccc3cc2C1
",4.4902,0.674480209422,2.931148803664376
"Cc1nc(CN2CCN(C(=O)CCCO)CC2)cs1
",0.8682200000000001,0.884441710971,2.156143815319389
"CCC[C@H](Cc1ccccc1)NC(=O)N1CCCC[C@@H](N2CC[NH+](C)CC2)C1
",1.7922,0.7869013099909999,3.8274660341035642
"Cc1ccc(Cc2nnc(NC(=O)c3ccc(Br)cc3)o2)cc1C
",4.29204,0.6965822239,2.087378505347484
"CCOc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3ccsc3)c2=O)cc1
",2.38586,0.69754292481,2.767673356407528
"COc1cccc(-c2nn(C(C)(C)C)cc2CNc2ccc3c(c2)COC3)c1
",4.956,0.654009635288,2.619053313893433
"Cc1nn(C)cc1NC(=O)c1ccc(OC(C)C)cc1
",2.76802,0.926241458352,1.9640489422445848
"Cc1ccc2c(CC(=O)Nc3cccc(C(F)(F)F)c3)cc(=O)oc2c1
",4.3014199999999985,0.6785750502719999,2.1014891048482767
"CCc1ccsc1CNS(=O)(=O)c1cnc(Cl)nc1
",2.2324,0.8605213271050001,2.74879785499041
"C=CCOc1ccccc1NC(=O)COc1ccc2ccccc2c1
",4.4221,0.6231593145090001,1.8533783173146825
"C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(N)=O
",2.1515,0.818942157376,3.1531264131722234
"[NH3+]C[C@H](O)c1cccc(O)c1
",-0.3325,0.565047071625,3.4307295610627424
"O=C([O-])/C=C/C(=O)NCc1ccc(-c2cccs2)s1
",1.3989,0.855801133102,2.870720738396312
"CCOc1cc(NCc2c(C)noc2C)ccc1N
",2.88444,0.8030802443449999,2.1997116430891026
"CC(C)(C)NC(=O)N1CCC(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
",2.8111,0.6954310915459999,2.265358630900689
"Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1
",4.46712,0.36012425598000003,2.7466546902697715
"CN(C)N(C(=O)/C=C/c1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1
",1.7935,0.56507311895,3.2263649405801638
"CCOC(=O)C1CC[NH+](Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1
",1.9655,0.6113159475609999,3.546607247249762
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1
",1.75662,0.72301140948,2.9128368057940768
"CC[C@](C)(NC(=O)N[C@H]1CCS(=O)(=O)C1)c1nc(C)cs1
",1.56302,0.8842532768250001,3.6975499731209314
"Cc1c(-c2cc(C(F)(F)F)ccc2F)[nH+]n(C)c1N
",2.55472,0.796391065861,3.414612943524518
"O=C(Cc1cccc2cccnc12)N1CCC[C@@H]1C[NH+]1CCCCC1
",1.8371,0.92983299637,3.7753166771583717
"O=C(C[C@@H]1CCOC2(CCOCC2)C1)c1ccccc1
",3.2352,0.781273190359,3.3423023805156835
"Cc1ccc([N+](=O)[O-])c(N2CCC(C=O)CC2)c1
",2.31852,0.468224431842,2.359321887530376
"CC1=NC2=NC(Nc3ccc(C)c(C)c3)=N[C@H](c3cccc(C)c3)N2C([O-])=C1
",3.42636,0.859445022193,3.620728726584944
"C[C@@H]1CCCCN1c1nc2nccc(-c3ccsc3)c2c(=O)[nH]1
",3.4254,0.7674830539599999,3.2676393995763164
"c1ccc(C2CC2)c(C[NH2+][C@@H]2CCC[C@@H]2n2cc[nH+]c2)c1
",2.0368,0.875702418107,4.958183471880238
"Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1
",1.34872,0.564287879442,2.98569885434976
"Cc1ccc(NCc2ccc(C#N)cc2)[nH+]c1
",2.2929,0.870726626684,3.2216295331749367
"CC1CC[NH+](CC2(CC(=O)[O-])CCCCC2)CC1
",0.3917,0.8048244490019999,4.389130358118612
"CNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
",3.4675199999999995,0.7858536182870001,2.174506201918481
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC(N(C)S(C)(=O)=O)CC1
",1.98092,0.838694139542,3.0493440517836774
"[NH2+]=C(Nc1ccccc1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.0127,0.60011846266,3.2695123337565937
"Cc1ccc(/C=C/C(=O)N2CSC[C@H]2C(=O)NCCC(C)C)o1
",2.66502,0.8083051154299999,3.0963536612008844
"COc1cccc2cc(C(=O)NCCn3nc(-c4cccnc4)ccc3=O)oc12
",2.4901,0.542485910875,2.3634132731695754
"COCCOC1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC1
",2.9075,0.4755985247899999,2.275030967021017
"CCN(CCO)c1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1N
",-0.2175,0.656827842176,3.5332473356175065
"CO[C@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccc(SC)cc1
",3.5075,0.8244613362450001,2.9747932334487217
"CCCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)n[nH]c1=O
",2.7191400000000003,0.759443881541,2.1791342441276798
"COc1ccc(CNc2ccc(I)cc2)c(OC)c1
",3.9205,0.783822417551,1.8145002255758005
"CCO[C@@H](CC)C(=O)NCc1ccc(-n2ccnc2)c(F)c1
",2.4427,0.8543269286190001,2.8134373462202595
"Cc1cscc1CNS(=O)(=O)c1csc(C[NH3+])c1
",1.3384200000000002,0.8841404696430001,3.4829621952226852
"CCc1ccc(C[C@](C)([NH3+])c2ccc(F)cc2)nc1
",2.4829,0.8992344888330001,3.167790040568696
"Cc1ccc(Cn2c(=O)c(N3CCN(C(=O)NCc4ccco4)CC3)nc3ccccc32)cc1
",3.37802,0.487217010839,2.309583889625813
"O=C(COc1ccccc1OCCO)N1CCC[C@H]2CCCC[C@H]21
",2.6177,0.866651471556,2.7880433325029585
"C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",3.964,0.513144530759,2.8801813371611513
"COc1ccc(C(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2O)cc1
",4.4538,0.6978241754539999,2.669286429207084
"CN1CCN2CCN(C(=O)c3cnon3)C[C@@H]2C1=O
",-1.332,0.660752879264,3.4316058605977218
"Cc1c(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)ccc2c3c(c(=O)oc12)CCCC3
",3.90112,0.7098185672339999,3.710154021174637
"COc1ccccc1[C@H](C)[NH+](C)Cc1nc(C2CC2)no1
",1.7315,0.886087452981,3.939765357736317
"NC(=O)N1CC[NH+](CCO)CC1
",-2.7421,0.446205317054,4.6930688341351114
"O=C(Cc1ccc(F)cc1F)NCc1cc(Cl)c2c(c1)OCCO2
",3.2483,0.902777039523,2.204512894487756
"O=C([O-])COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
",2.273,0.324673497634,2.473918125808749
"C[C@@H](NC(=O)/C=C/c1ccccc1)[C@H]1OCCc2ccccc21
",3.5185,0.8576062235999999,3.0715016939748825
"O=C(c1cccc(F)c1)N1CCC[NH+](C[C@@H]2CCCCO2)CC1
",1.1256,0.917063389208,3.939558410392793
"O=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)NCc1ccccc1Cl
",2.8812,0.706698387204,2.187852235564294
"CCCS(=O)(=O)CC(=O)Nc1cc(-c2nc(CC)no2)ccc1C
",2.37072,0.821999773143,2.40018175503897
"Cc1ccc(NC(=O)c2cccc3c2O[C@H](C)C(=O)N3)cc1C(F)(F)F
",3.98552,0.817288498521,2.840319992669043
"O=C(Cc1cccc2ccccc12)N1CCC[C@@H]1c1nnc2ccccn12
",3.7887,0.54425621109,2.6833517250650734
"Cc1nc(S(=O)(=O)NCCC(=O)NN2Cc3ccccc3C2)cn1C
",0.44392,0.7928356915350001,2.7288800273854346
"COc1nc(OC)nc(-c2cc(C)ccc2OC)n1
",1.87282,0.842028539529,2.2104620059338065
"O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccco1
",3.0623,0.686349501539,2.075626509677152
"CCSc1nc2nc(C)c(C(C)=O)c(C)n2n1
",2.05574,0.6188843278899999,2.6472806286632995
"CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1Cl
",1.4223,0.845763005217,3.66052935082888
"COc1ccc(OC)c(NC(=O)NCc2cccc(Cn3ccnc3)c2)c1
",3.2703,0.661562619825,2.0706880920155357
"CCN1C(=O)N(C[NH+]2CCCCC2)[C@@H]2[C@H]1N(CN1CCCCC1)C(=O)N2CC
",0.6233,0.733296847475,4.642641012736041
"O=c1[nH]ccc2cc(OCc3ccccc3)ccc12
",3.1071,0.7668742466680001,1.7987211962717709
"CC(C)[NH+]1CCC[C@H]1c1nc(-c2ccc(N3CC[NH+](C)CC3)nc2)no1
",-0.4055,0.807475985015,5.101111842152424
"O=C(Cn1c(-c2ccco2)nc2ccccc21)NCc1ccco1
",3.2057,0.603188534705,2.1752746241416983
"COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc(S(N)(=O)=O)cc2)cc1
",2.6389,0.820904300967,2.420083688627825
"C/C(=C(/F)C(=O)[O-])c1ccccc1F
",1.2761,0.677464522562,2.8734585482701007
"COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1
",4.1101,0.394757920895,3.641314838023815
"CC[C@@H](C)N(C)c1ccccc1CO
",2.4136,0.793536086481,2.5873994460851812
"Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)NCCc1ccc2c(c1)OCO2
",1.85772,0.7352125831999999,2.2530517515710824
"COc1cccc(CNC(=O)N2CCc3cc(C)ccc32)n1
",2.67092,0.943620854478,2.2200574231208225
"C[C@H](NC(=O)C[NH+](C)[C@@H](C)c1cccc(Cl)c1)C(=O)N(C)C
",0.5086,0.816114320446,4.085854167460487
"C[C@H](NC(=O)c1cnc(Oc2ccccc2)cn1)[C@@H]1CCOC1
",2.4237,0.917432786598,3.076823163550083
"CS[C@H]1CC[C@H](NC(=O)c2ccncc2Cl)C1
",2.7489,0.913447967207,3.2091238960677813
"CC[C@@H](C)NC(=O)CN(Cc1ccccc1)C(=O)c1ccoc1
",2.8367,0.8485603579100001,2.5643576367926
"Cc1cc([N+](=O)[O-])ccc1NC[C@@H]1CC[C@H](C(=O)N(C)C)O1
",1.95092,0.66736950616,3.2402789406447505
"Cc1ccc2cccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2n1
",4.96372,0.385416778403,2.2059013908165106
"COc1ncnc(N)c1C[NH+]1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1
",-0.0285,0.799424962408,4.496677198832902
"Cc1ccc(C(=O)N2CCC(c3nnc(-c4scnc4C)o3)CC2)cc1
",3.82974,0.6805835637890001,2.4647931817713538
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)c1
",2.72056,0.542662357672,2.3588321123956373
"Cc1nc(C)n(-c2ccccc2NC(=O)N[C@@H](C)c2ncc(C)s2)n1
",3.53176,0.731304150295,3.0282259554476507
"COc1ccc(C)cc1CS(=O)(=O)CC(=O)NCc1ccc(F)cc1
",2.37392,0.818194947182,2.0411776575813256
"O=C(NCCC[NH+]1CCCCC1)c1nn(-c2ccc(F)cc2)cc1[O-]
",0.2737,0.7552992304359999,3.7902339284843354
"Cc1cccc(-c2ccc(C[C@@]3(C(N)=O)CN(C(=O)c4ccccn4)CCO3)cc2)c1
",2.99622,0.6870582227850001,3.0028698687309188
"CCCn1cc[nH+]c1C[C@@]([NH3+])(CCC)c1ccccc1
",2.1922,0.8061730403190001,4.376459352140756
"C[C@H](NC(=O)Nc1cc(F)ccc1F)c1ccc(Cl)cc1Cl
",5.1543,0.7625328439419999,2.364784889644575
"CCC[NH2+][C@@H](c1cccs1)[C@@H]1CCOC2(CCC2)C1
",3.1119,0.869558762039,4.900684101398373
"CCN(CC)C(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-0.711,0.682425869453,3.3902525959037284
"COCc1cc(=O)[nH]c([C@H]2CCCN(Cc3c(OC)cccc3OC)C2)n1
",2.3131,0.8038210794859999,3.0365461156744638
"C[C@H](NC(=O)c1ccco1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",1.9046,0.724081316611,2.78081792327433
"C[C@@H]1CN(C(=O)C[C@@H]2C[NH2+]CCO2)[C@H](C)CO1
",-1.0255,0.709333871031,4.763921762140812
"O=C(NCc1nn(-c2ccccc2)c2c1CCC2)N1CCOC[C@H]1C1CC1
",2.6814,0.901324623489,3.0827795682977897
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)N(C)C[C@@H]1COc2ccccc2O1
",4.16962,0.636185510167,2.7805288848127905
"O=C(NCc1nnc2n1CCC2)C1=NN(c2ccccc2)C(=O)CC1
",1.0235,0.913312178083,2.5101032909711645
"Cc1ccc(C)c(Nc2nc(-c3cn(C)nc3C)cs2)c1
",4.21246,0.755961118774,2.279406071540384
"CCN(Cc1ccccc1)C(=O)CN1C[C@@H]([NH3+])C[C@@H](C)C1
",0.9874,0.89147531552,3.389146061778037
"C[C@@H]1NC(=O)/C(=C/c2ccccc2Cl)NC1=O
",1.3154,0.7470880675,2.886258359797558
"COc1cccc(-n2c(N)c(C(N)=O)sc2=S)c1
",1.95799,0.847047816238,2.369579005269781
"O=S1(=O)C[C@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@H]2C1
",2.3857,0.855875184543,3.4472099200705357
"OC1[C@H]2CCC[C@@H]1C[NH+](CC[NH+]1CCCC1)C2
",-1.6592,0.574522753965,7.020228017456115
"CCc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1
",3.072,0.770057093952,2.6469237202328912
"COc1ccc2sc(N(C[C@H]3CCCO3)C(=O)Cc3cccs3)nc2c1
",4.1211,0.613148059858,2.8680117101805913
"COCCCN1CCC[C@@]2(CCN(C(=O)COc3cccc(C)c3)C2)C1=O
",2.25142,0.688680279435,3.273493542238177
"CCc1ccc([C@@H](Br)c2ccc3c(c2)C[C@@H](C)O3)o1
",4.6497,0.733916085352,3.2947193987773837
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CC[NH+]1C[C@H](C)CC[C@@H]1C
",-1.0481,0.691126653661,6.260925988337372
"CC(C)CN1C(=O)NC(=N)[C@]12CCC[C@@H]2C
",2.20367,0.742648164874,4.525094929367904
"CC1(C)[C@@H]2C[NH2+]C[C@H]2CN1C(=O)[C@@H]1Cc2ccccc2S1
",1.1336,0.855245142898,4.73254591611704
"O=C(NC1CC1)C1CN(c2nc3ccccc3s2)C1
",2.0111,0.934851598277,2.10474381531939
"Cc1nc2ccccc2nc1S[C@H](C(N)=O)c1ccccc1
",3.25692,0.73883417216,2.589859395139083
"CCc1nnc(NC(=O)N[C@@H](C)c2ccc(C)o2)s1
",2.88462,0.894885335202,2.8323996196688395
"Cc1ccc(C[NH2+]CCC(=O)[O-])cc1
",-0.8015800000000001,0.651062396382,3.730587094567878
"Cc1ccc(CN2CCOCC23CCCC3)cc1F
",3.27912,0.7979619312690001,3.0201984480103103
"Cc1cc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)c2ncccc2c1
",2.81466,0.761666721222,2.4814967306821365
"O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NC[C@H](O)c1ccccc1F
",4.5516,0.434430110615,2.8332760062923263
"Cc1c(-c2cc(C(=O)N3CCC(=O)N(CC4CC4)[C@H](C(C)C)C3)no2)cnn1C
",2.49262,0.770411259097,3.3437693385944303
"CN(CCc1ccccn1)C(=O)CNC(=O)c1cccc2cc[nH]c12
",1.9938,0.726277058214,2.3445896977151044
"CC1(CNC(=O)NNC(=O)C(C)(C)C)Cc2ccccc2C1
",2.168,0.7352454582269999,2.7145041264175265
"Cc1ccc(C)c(CS(=O)(=O)[C@H](C)C(=O)NCCc2ccccc2)c1
",2.96564,0.818622727035,2.501011832179614
"CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c1
",5.0175,0.450617368286,3.344346386536736
"COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc([N+](=O)[O-])c1[O-]
",4.1731,0.351498451027,2.8825323967336693
"Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
",-3.18258,0.398127486174,3.6124578750227823
"C[NH+](C[C@H]1CSc2ccccc21)CC(C)(C)C
",2.4367,0.8629661100120001,4.433604031092331
"C[C@@H](O)[C@@H](C)Nc1cnn(C)c1
",0.6013,0.709416891275,3.3238118564042924
"Cc1nc(NC2CCCC2)c2c(n1)c(C)nn2C
",2.3346400000000003,0.8829986269939999,2.507924023276983
"[S-]c1nc2sc3c(c2c2ncnn12)CCCC3
",2.1236,0.460830276379,3.2579382741482483
"CS[C@@H]1CCC[C@@H]1Nc1ccc(Cl)c(C#N)n1
",3.3026800000000005,0.896972983216,3.710230626837012
"COc1ccc(-n2nnc(C(=O)Nc3cc(C)ccc3C)c2C)cc1Cl
",4.10686,0.721760521118,2.0849217971559675
"Cc1ccc2c(CC(=O)OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)coc2c1
",5.13782,0.552293700271,2.380423190751994
"Fc1ccccc1CCC1CC[NH2+]CC1
",1.7317,0.78480842236,3.3162355663563634
"COC(=O)CN(C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)C(C)C
",2.21792,0.748072913087,2.3483908081449787
"O=C(Nc1sccc1C(=O)NCc1ccc(Cn2cncn2)cc1)c1ccc(Cl)cc1O
",3.9292,0.368480607624,2.4005619096200164
"CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cccc(Cl)c1
",3.0198,0.6756742696529999,3.0666276996624218
"Cc1cccc(NC(=O)N2CCC[C@H](C(=O)NC3CCN(C(=O)c4ccoc4)CC3)C2)c1
",3.25292,0.7537034777789999,2.8028447464256647
"Nc1ccccc1SCCCOc1ccccc1
",3.83,0.4711228649050001,1.7714595479077335
"CC[C@H]1CC[C@@H](C)N1c1ccc(Br)cn1
",3.6114,0.794178262658,3.2043570539102633
"CCCC[NH+](CC)CC(=O)N(C)c1ccc(N)cc1
",0.9365,0.730738434579,3.8716987600060064
"COC1=C[C@@H]2C(=N[C@H](C)[C@H]2c2csc(NC(=O)c3ccccn3)n2)C=C1
",3.4334,0.88060972213,4.131724246686994
"CCc1ncc(C(=O)N2CCC3(CCC(=O)N(CC[NH+](C)C)C3)CC2)cn1
",0.0283,0.811638527878,3.8948484659557607
"CC(=O)N[C@H]1C(=O)N(Cc2ccccc2Cl)c2ccccc21
",3.064,0.935129512642,2.512768115451029
"Cc1sc(C(=O)N[C@@H](C)c2[nH]cc(-c3ccccc3)[nH+]2)cc1[N+](=O)[O-]
",3.26492,0.532016546855,3.776373208194903
"FC(F)n1ccnc1CN1CCN(Cc2ccnc(Cl)c2)CC1
",2.6444,0.7807932890479999,2.504936276470337
"CC[C@@H](C#N)[C@]1(O)CCC[C@H](C(F)(F)F)C1
",3.01978,0.790455370662,4.232217254549687
"C[NH2+]Cc1cc(=O)[nH]c(-c2ccc(F)cn2)n1
",-0.3358,0.7915371847849999,3.604829081840556
"CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1CC
",3.3738,0.844252554463,2.9777185604896665
"NC(=O)[C@H]1CCCN1c1ccc(F)cc1[N+](=O)[O-]
",1.188,0.654734076009,2.6237794074293266
"CCN1C(=O)C(C#N)=C(C)/C(=C\Nc2cc(C)ccc2C)C1=O
",2.82802,0.6833688356919999,2.4836134702443045
"CC[NH+]1CCC[C@H]1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
",1.0452,0.6385602798960001,4.1511770288238505
"COc1cccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2cc(C)ccc2C)c1
",5.00054,0.480786700538,2.203681850455544
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)CCc1ccncc1
",1.1266,0.905993689337,2.9203677524758054
"CC(C)Oc1cccc(C(=O)NC2C3CC4CC(C3)CC2C4)c1
",4.0283,0.878452220402,3.3648709677887414
"COC(=O)c1ccc(S(=O)(=O)Nc2ccc(N(C)C)nc2)cc1
",1.735,0.843747818461,2.010271641105703
"COCc1nc(C)cc(SC(C)(C)C)n1
",2.82202,0.582244950199,2.794661964957763
"Cc1cc(N)cc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)c1
",2.52882,0.8464332572550001,3.122630409335452
"COC(=O)CNC(=O)c1cc(-c2cccnc2)nc2ccc(C(C)C)cc12
",3.323,0.690801439165,2.1904783909878187
"Cc1nccn1-c1ccc([C@H](C)NC(=O)CC[C@H]2CCCO2)cc1
",3.31712,0.869571885698,2.9637712637021916
"Cn1nc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1NC(=O)c1ccccc1
",3.1695,0.512445682832,2.2464119637726743
"CCCCn1cc[nH+]c1C1CCN(C(=O)c2nn(C)c(C)c2Cl)CC1
",2.8174200000000003,0.8132379047139999,3.4365826647480717
"CCOC(=O)C1=C(NC(=O)NC(=O)c2ccccc2)c2ccccc2CC12CCCCC2
",4.607,0.660853461438,3.0155096293688075
"O=C1OCC[C@H]1N1CCO[C@@H](c2ccccc2Br)C1
",2.1379,0.7836557471369999,3.309810121388105
"Cc1ccc(-c2ccc(C[C@@]3(C(N)=O)CCCN(C(=O)c4cccnc4)C3)cc2)cc1
",4.00742,0.662305996432,2.7507034037352387
"Cc1cc(C)c2c(c1)N(CN1CCC(CN3CCOCC3)CC1)C(=O)C2=O
",1.83444,0.761277592394,2.4963139738260343
"CCOc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3Cl)n2)cc1
",4.1621,0.6510382581399999,2.453920352680367
"C[NH+]1CC[C@H](C[NH2+][C@@H]2CCO[C@]3(CCSC3)C2)C1
",-0.8609,0.733584480182,6.840724569678417
"CC(C)NC(=O)CCNC(=O)N1CC[C@H]([N+]2=CCCC2)C1
",0.5621,0.742144912054,3.6919547747935098
"COCCn1cc[nH+]c1[C@H]1CCCN(C(=O)CNC(N)=O)C1
",-0.6771,0.759012624536,3.8994827556495393
"Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1-c1cccc(Cl)c1
",2.4649400000000004,0.8010228152069999,2.1564871276001725
"Cc1cccc(NC(=O)CN(C)C(=O)c2cc(=O)[nH]c3ccccc23)c1C
",2.85564,0.7422040772040001,2.0902219618380222
"CCCn1cc[nH+]c1C[C@@H](O)c1cccc(COC)c1
",2.1347,0.8443645049099999,3.784069878456544
"C[C@H]1CCCC[C@@H]1[NH+]1CCC(NC[C@@H]2CC[C@H](C(N)=O)O2)CC1
",0.2349,0.694826625467,4.978589848907624
"O=C(c1ccc2c(c1)OCO2)[C@H]1CCCN(Cc2nc(-c3ccccc3)cs2)C1
",4.6337,0.552651503468,2.716894826072068
"NC(=O)c1cc2cc(F)ccc2nc1[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1
",3.5606,0.698661712586,2.7915805425715767
"C[C@@H](Sc1nc2ccccc2[nH]1)c1nnc(-c2ccccc2)o1
",4.4662,0.5372512272309999,2.6421991787348205
"O=C(C[C@@H]1C(=O)N=C2Nc3ccccc3N21)Nc1ccccc1Cl
",2.8655,0.893880029885,2.7952837009963343
"Cc1nn(C)c(Cl)c1C[S@@](=O)CC(=O)NC1CCCC1
",1.68942,0.905761384592,3.154353691485623
"Cc1cccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)c1
",3.02482,0.602285902663,4.57730193153946
"CC(C)(C)C1CCC(C#N)CC1
",3.36248,0.529409399783,2.5642473306386058
"O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12
",4.7549,0.375198098479,3.6487435250722537
"Cc1c(C(=O)Nc2ncn(Cc3cccc(Br)c3)n2)nnn1-c1cccc2cnccc12
",3.77852,0.3912286406180001,2.6401562833388645
"O=C1CCCN1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
",2.4449,0.743606006907,2.2494339284843345
"Cc1cc(CSc2ncccc2C(=O)N[C@H]2CCCC[C@H]2C)no1
",3.97882,0.80140678588,3.061053537949686
"CC(C)N1CCO[C@H]([C@H]([NH3+])c2cnc3ccccc3c2)C1
",1.6269999999999998,0.940763026875,3.6252638192747786
"C[C@@H](C[NH+]1CC[C@H](CN2CCOCC2)C1)c1cccc(Br)c1
",1.7896,0.859781409955,4.331865556717782
"O=C(c1n[nH]nc1Nc1cccc(Cl)c1)N1CCC([NH+]2CCCCC2)CC1
",1.8751,0.7503487718170001,3.636012816755256
"CN(CCC1OCCCO1)CC[NH+]1CCCC1
",-0.25,0.720287666393,4.25081273568671
"C[C@H](CCO)CNC(=O)Nc1ccncc1
",1.2216,0.710766363313,2.540463853959998
"C[C@@H](NC(=O)CCN1C(=O)COc2ccccc21)c1cccc(C(F)(F)F)c1
",3.6983,0.8208949744130001,2.646461503155985
"CC(C)N(C(=O)c1cccc(Br)n1)c1ccc(F)cc1
",4.0384,0.7636362706659999,2.2394363548319958
"CC1CCC(CC[NH2+][C@H](C)[C@H](C)O)CC1
",1.5355,0.722096574913,4.229155043725326
"CCCCCC[C@@H](C)n1c(CCl)nc2cccnc21
",4.7015,0.519058574973,2.8536827836746466
"C[C@H]1CN(c2ccc(NC(=O)NCc3cc(Cl)ccn3)cc2)CCO1
",3.2818,0.862828705386,2.6679581532498466
"CC(C)C(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(Cl)s2)C1
",3.4087,0.849519307817,3.0751472245636946
"Cc1ccccc1NC(=O)NNC(=O)/C=C/c1cccc(F)c1
",3.00022,0.59578134954,2.0075409564057867
"COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC
",3.095,0.645328799762,4.188989873003271
"COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3[C@H]3C=CC[C@H]32)c1O
",4.9787,0.499789130445,3.5667831526290823
"COCCC(=O)N1CCc2cc(C(=O)[O-])ccc21
",-0.0243,0.772222765611,2.606403733684223
"CC(C)[C@@H](NC(=O)c1cnsn1)c1cccs1
",2.7267,0.921785885431,3.108670614298376
"COc1ccc(Cl)cc1S(=O)(=O)NCC1(c2cccs2)CCOCC1
",3.4368,0.788030350756,2.538522742135472
"COCc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@H](c1ccccc1OC)C3
",3.859,0.477751629027,3.0736160052909867
"COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1C
",3.55962,0.588176237306,3.4982733369700707
"N/C(=N/O)[C@H]1CCC[C@H]1NC(=O)[C@@H]1Cc2ccccc2S1
",1.7347,0.346019457336,3.631668223809348
"COc1ccc(CCn2cc(C(=O)[O-])ccc2=O)cc1OC
",0.4717,0.790648519504,2.3857402550429985
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)N1CC[C@H](c2ccccc2)C1
",3.3063,0.85130774292,3.4431890215134398
"CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C
",3.143,0.494856964894,5.140933128668563
"C[C@@H](NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)c1nccs1
",1.4797,0.750552450455,3.8429207100742113
"Cn1cc[nH+]c1CNC(=O)[C@@H]1CCC[NH+](Cc2cccc(F)c2)C1
",0.0896,0.822768582265,4.9949799593543664
"CC(C)CCOc1ccccc1[C@]1(C)NC(=O)c2ccccc2N1
",4.1397,0.835553979068,2.8853983183482903
"COCc1cc(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)no1
",2.2354,0.780249853055,2.9593744167979
"C/C(=N/O)c1cc(F)ccc1OCC[C@H]1CCCO1
",2.9718,0.501739184383,2.7741776554695172
"CCc1ccccc1NC(=O)CN(C)C(=O)c1cn2cccnc2n1
",2.0024,0.7761033838220001,2.3663565449523727
"CCOC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1
",1.43198,0.774730097763,2.5581736144284517
"CC[C@@H](C)NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
",4.1935,0.748023028473,2.2242617250120738
"CCC[C@](O)(c1ccccc1)C1(C[NH3+])CCC(CC)CC1
",3.5028,0.808689089744,3.711266639200289
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1ccc(-n3cncn3)cc1)CC2
",-0.0299,0.852976875203,5.189619353146197
"COc1ccc(CC(=O)/N=c2\[nH]c3cc(C(F)(F)F)ccc3n2Cc2ccco2)cc1OC
",4.3167,0.446497900425,2.818518464752959
"CC(=O)N1CCc2c(sc3c2C[NH2+][C@H](C)c2cccn2-3)C1
",1.5814,0.79572216861,4.109646691351529
"COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C1CC1
",1.5161,0.924188945942,1.821017401851769
"CCOc1ccc(C2=CCN(C(=O)Nc3cnccc3C)CC2)cc1
",4.10992,0.878825563168,2.2537127746381813
"CC(C)(C#N)NC(=O)CCCc1csc2ccccc12
",3.64238,0.8879934104009999,2.4617586525342947
"Cc1cccc(CSCC(=O)N(C)Cc2ccccc2N2CCOCC2)c1
",3.72342,0.707658059884,2.186454364204886
"CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](O)c1ccccc1
",2.6258,0.8738421637530001,2.8951154483971795
"CN(C)S(=O)(=O)c1ccc(Sc2nnc3ccccn23)c([N+](=O)[O-])c1
",2.039,0.494824442716,2.475619798049552
"CC(C)C(=O)NCCNC(=O)c1cc2c(s1)CC[C@@H](C)C2
",2.3749,0.821110209637,2.7601328982480786
"CC(C)c1noc([C@@H](C)[NH2+][C@@H](c2ccccc2)C(C)C)n1
",3.2147,0.874094661602,3.932393474447194
"N#Cc1ccc(F)c(CNC(=O)NCCc2cccc(O)c2)c1
",2.44488,0.792080516682,2.115905216760817
"CCC[C@H](O)c1ccn(Cc2cnn(CC)c2)c1
",2.5863,0.850102499005,3.1871275466850286
"c1ccc(OCc2noc(C[C@H]3C[NH2+]CCO3)n2)cc1
",0.1533,0.863156871625,3.7018580970800254
"O=C1[C@H](Br)CCCN1Cc1ccccc1
",2.5725,0.7530705227050001,2.401807209401273
"Cc1oc(C(=O)NCC2(O)CCCCCC2)cc1S(=O)(=O)N(C)C
",1.65342,0.7863319232870001,2.5725004962977103
"CCC(=O)Nc1c[nH+]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])c1
",2.1243,0.605303800278,3.1348446081511563
"c1cnc(OCC[C@@H]2CCC[NH2+]C2)nc1
",0.2189,0.78875083089,4.141725420492507
"COC(=O)c1cc(CNC(=O)c2ccnc3ccccc23)oc1C
",2.85282,0.7408901971100001,2.109314478198163
"CC[NH+](C)C[C@H]1CCN(CC(=O)Nc2ccc(C)cc2Br)C1
",1.55252,0.805973578936,3.726862748967577
"COc1ccc(C)cc1CCNC(=O)C1c2ccccc2Oc2ccccc21
",4.60012,0.679551373688,2.1666246386797567
"CCOc1ccc(OCC)c(NC(=O)/C=C/c2ccc(F)cc2)c1
",4.275,0.7400660553280001,1.8925549759357183
"Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccc(-c5noc(C6CCC6)n5)cc4)CC3)CC2=O)cc1
",4.01422,0.523723527424,2.8528403578974526
"Cc1ccc(CC[C@@H]([NH3+])Cc2ccc(F)cc2F)cc1
",3.0590200000000003,0.8589119065369999,2.929740844332775
"CC1=NNC(=O)/C1=C\[C@@H]1C=c2ccccc2=[NH+]1
",-2.0184,0.566881706054,4.698826795617059
"C[NH+](C)[C@@H](CNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccccc1Cl
",0.4854,0.488985742137,3.4670216481419964
"O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCC[C@H]1CN1CCOCC1
",2.2087,0.763740056349,2.9149407635266105
"CC(=O)Oc1ccc(N2CC=C(c3ccccc3)CC2)cc1
",3.9056,0.613649195955,2.0447613379559897
"CCc1nn(C)cc1NC(=O)C[C@@H](CC)c1ccc(C)cc1
",3.81332,0.8542103992290001,2.8607933890140598
"O=S1(=O)CC[C@@H](N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
",1.1988,0.755072635051,2.7525490284220218
"COc1ccc(C(=O)NNc2nc3ccc(C)cc3s2)c(OC)c1
",3.37882,0.6815346370219999,2.0817809940352685
"CCOc1ccc(N2C[C@H](C(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1
",3.0941,0.783920429109,2.381466409155537
"CCN(CC(C)C)C(=O)c1cnn(C(C)C)c1C
",2.89052,0.800227770642,2.4443391575794777
"CC1(C)C(=O)N(c2cccc(OCC#N)c2)S1(=O)=O
",1.04398,0.836555125925,2.9502815227100383
"COc1ccc(C[NH+]2CC[C@@H](C)[C@H]2C)cc1O
",1.214,0.837056443609,4.525124769505787
"CCOC(=O)COc1cccc(NC(=O)C(C)(C)F)c1
",2.3151,0.814860132296,2.082685026160668
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCC(=O)N1CCCC1
",0.9878,0.8005622328829999,3.5488905412090954
"C[C@@H]([NH2+]CCc1nc(-c2ccccn2)cs1)C1CCCC1
",2.8897,0.8841435366179999,3.651585401028948
"O=C(Oc1ccc2c(c1)OCCO2)c1cccc(F)c1
",2.8161,0.61957809959,1.8692738855771156
"O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(-c2ccc(F)cc2)o1
",4.2083,0.684999516128,2.2964904388924303
"CC(=O)NCCCCCC(=O)N1[C@@H](C)CO[C@@H](c2ccccc2)[C@@H]1C
",3.06,0.7630826366310001,3.38637649889448
"COc1ccccc1N1CCN(C(=O)c2ccc3nc(C4CC4)oc3c2)[C@@H](C)C1
",4.0647,0.6464618213669999,2.77730089327469
"CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1cc(Cl)ccc1Cl
",2.0546,0.822337110358,2.7215285581789064
"Cc1ccc(CNC(=O)CNc2cccc(Cl)c2)cc1
",3.37672,0.868388195629,1.6281651881039885
"O=C(N[C@H]1CCc2c(F)cccc21)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",3.2934,0.8393507566130001,3.047924030503117
"C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)c1ccncc1F
",2.6295,0.937590219522,2.662453057399276
"C[C@H](Nc1cc(Cl)ccc1C#N)c1cccc(S(N)(=O)=O)c1
",3.03218,0.887161227436,2.612268735798424
"CC[C@@H](C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
",3.2577,0.7208213254960001,2.62219764299204
"CC(C)[NH+](C)C[C@H]1CCCC(C)(C)[C@@H]1O
",1.0967,0.731801415465,4.891543994370443
"CSC[C@H](C)NC(=O)C(=O)Nc1ccc(Oc2cccc(F)c2)cc1
",3.4242,0.7570408969619999,2.6064325488542415
"COc1ccc(CN2C[C@H](C)OCC2(C)C)cc1
",2.6945,0.8182639019850001,2.740860958449735
"CC[NH+](CC[NH3+])Cc1ccccc1
",-0.6667,0.628564673319,4.6078047751901385
"CCC[C@@H](C)C[C@H](C[NH2+]C)c1cccc(F)c1
",2.9288,0.7452906247650001,3.8560514942674526
"CNC(=S)N(Cc1ccccc1)Cc1ccccn1
",2.5881,0.863044895768,2.0119026498182238
"Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)NCc1ccco1
",2.92034,0.563049520833,2.19297255485796
"Fc1ccc(Cc2noc(-c3ccc(NCc4ccon4)nc3)n2)cc1
",3.4616,0.556502693219,2.5444422766764467
"O=C(Nc1ccc(N2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CC1
",3.8469,0.8758062169249999,2.0338473900227956
"O=c1[nH]c(N2CCC[C@H]3CCC[C@@H]32)nc2c1cnn2-c1ccccc1
",2.8777,0.7757592834620001,3.2917893975972152
"O=C(NCc1nnc2ccccn12)N1CCc2c(F)cc(F)cc2C1
",2.2754,0.777972486294,2.5692300823304883
"O=C(NC1CC1)C(=O)N1CCN(Cc2ccc(N3CCOCC3)c(F)c2)CC1
",0.5851,0.7770287823919999,2.2727783138934328
"Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc2ccc(=O)oc2c1
",3.50742,0.729172978659,2.385839268574536
"COC(=O)C[C@H](NC(=O)N[C@H](C)c1ccccc1F)c1ccccc1Cl
",4.1437,0.713540887234,2.816141611383193
"C[C@@H](CCS)CC[NH+](C)Cc1cccc(C#N)c1
",1.91908,0.727221862017,4.454343624834523
"c1ccc2c(c1)NCCCCCNc1ccccc1OCC[NH2+]CCO2
",2.7155,0.676083919286,3.6231526787262167
"COc1ccc(F)c(NCC(=O)NC2CCC(C)CC2)c1
",2.9411,0.8696089667910001,2.01367725798106
"FC(F)(F)c1cccc([C@H]([NH2+]CCn2ccnc2)C2CC2)c1
",2.6166,0.8716471136220001,3.7523673710341563
"Cc1nn(C)cc1[C@H](C)NC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1F
",2.38752,0.8129457941,2.8748907879036416
"CC1(C)CCC[C@@H]1NC(=O)[C@H]1CCCN1C1CC[NH2+]CC1
",0.8715,0.8239412747220001,4.467126126967087
"OCCC[NH+](C1CCSCC1)C(c1ccccc1)c1ccccc1
",2.9389,0.8012561909360001,3.7603224404565054
"C[C@H](Cc1ccccc1F)C(=O)N[C@@H](CC(N)=O)C1CCCCC1
",2.9448,0.797132586503,3.0417178019141438
"Cc1ccc2c(c1)=C[C@@H](CN(C(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)[NH+]=2
",1.48042,0.866864574621,3.786944039178657
"C=C(C)CCc1ccccc1C(=O)OCC
",3.372,0.548452065548,1.9336477760476318
"CCC[NH+](C)C[C@@H]1CCN(C(=O)N[C@@H](CC)c2ccc3c(c2)OCCO3)C1
",1.8651,0.7687775116140001,4.145740095684731
"Cc1cc(C)c(C(=O)Nc2nc(-c3cnn(C)c3)cs2)c(C)c1
",3.72116,0.7751611157989999,2.28170611912768
"C[C@@H](NC(=O)CSc1nncn1C)C12CC3CC(CC(C3)C1)C2
",2.6283,0.8383905991030001,4.202313199547261
"O=S(=O)(c1ccccc1)N1CCC2=NN=C(c3cccc(F)c3)[C@H]2C1
",2.6952,0.844150200887,3.0939523840190777
"C[C@@H](NC(=O)NCCc1ccccn1)c1ccc(S(N)(=O)=O)cc1
",1.3319,0.7384973298530001,2.459763659065519
"C[C@H](NC(=O)[C@@H]1C[C@H]1C)c1ccc(N)cc1
",2.102,0.766362109532,2.824036191426764
"O=C1NN=C(c2ccc(Cl)cc2)[C@H]2CCCC[C@H]12
",2.9803,0.8223546845640001,3.0528791751303817
"CC[NH2+][C@H](CN1C[C@@H](CC)CC1=O)c1ccc(OC)cc1
",1.5781,0.83628943233,3.8900576654286247
"Cc1cc(F)ccc1CCNC(=O)NNC(=O)Cc1ccccn1
",1.6447200000000002,0.7351600709630001,2.1687674193746336
"COc1cc(COC[C@@H]2CCC[NH2+]C2)cc(OC)c1
",1.1938,0.851393844154,3.6308566298284912
"COc1ccccc1N1C[C@@H]([C@@H]2N=CC(c3cccnc3)=N2)CC1=O
",2.3429,0.86271899674,3.651444627853814
"CC/C(=N\NC(=O)c1ccco1)c1ccc(C)cc1
",3.13212,0.665593549126,2.0891156101911843
"C[C@@H](C[NH+](C)[C@@H]1CCOC2(CCOCC2)C1)/C(N)=N/O
",-0.3882,0.295047283203,5.468620063094568
"CO[C@H]1CCCC[C@H]1NC(=O)N(C)[C@@H]1CCC[C@@H](C)C1
",3.1641,0.851457281363,3.530612999197354
"COc1ccccc1OCC[NH2+]C[C@@]1(C)CC(C)=NO1
",1.1923,0.772254377581,3.874043157808772
"CC[NH2+][C@@H](C)c1ccc(SC2COC2)cc1Cl
",2.4752,0.8904854291609999,4.158616788602796
"CCC1(CC)CCN(S(=O)(=O)c2cnc(C)[nH]2)C1
",1.91892,0.914873673093,2.9874622077815545
"CCNC(=O)C1(c2ccc(NS(=O)(=O)CC)cc2)CCC1
",2.006,0.8479506951989999,2.28593430869128
"CC[C@H](NC(=O)C1=Cc2cc(F)ccc2OC1)c1nccs1
",3.3255,0.923651841438,3.0871473072269935
"COCCN(C)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
",0.7265,0.44329085277,2.399922162942291
"O=C1Nc2ccccc2O[C@H]1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
",3.3012,0.828663895765,3.2518920987136664
"CN(C)c1nnc(S(=O)(=O)Cc2coc(-c3ccc(F)c(F)c3)n2)s1
",2.5112,0.664619915418,2.841288694370622
"COCCNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OC)cc1)C2=O
",1.65,0.466935636202,2.0076933434792306
"C[C@H](NS(C)(=O)=O)C(=O)N[C@H](C)c1cccc(Cl)c1Cl
",2.1083,0.8661461592280001,2.9212396037015047
"Cn1cc(C[NH+]2CC[C@H](C(=O)Nc3ccccn3)C2)c2cc(F)ccc21
",1.7559,0.75654007755,4.03376168830627
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C)c1ccccc1F
",4.7772,0.800689682474,2.602127444343916
"CSC[C@@H](C)C(=O)NC[C@H](c1ccc(C)cc1)[NH+](C)C
",1.2959200000000002,0.803838573095,4.017809327567381
"COc1ccc([C@H](O)C#CC[NH+]2CCCC2)cc1
",0.4107,0.773890497851,4.256241869692339
"CC(C)c1ccccc1NC(=O)C(=O)NC1CC[NH+](CC2CCCCC2)CC1
",2.4923,0.6803595139569999,3.272347736970355
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)Cc1ccc(C)cc1C
",4.35024,0.742759156598,3.2577061245305696
"CC(C)c1nc(NC(=O)N2CCC(N3CCCCC3=O)CC2)n(C)n1
",1.9473,0.909924417954,2.714017170242576
"Clc1ccc(SCCCSc2ncccn2)cc1
",4.4045,0.428919517085,2.1666862532778364
"N#Cc1cc([N+](=O)[O-])ccc1NCc1ccon1
",2.06658,0.654314783853,2.5668814893403304
"COC(=O)[C@@H]1[NH+]=c2cc(OC)ccc2=C1NC(=O)[C@H](C)[NH+]1CCCCC1
",-3.3677,0.489635924106,5.1697337346708645
"CC(C)C[C@@H](NC(=O)c1cnccn1)c1nnc2n1CC[NH2+]CC2
",-0.2952,0.811219878083,3.966248918387638
"CCc1cn[nH]c1C1CCN(C(=O)[C@@H](C)n2cnc3ccccc32)CC1
",3.289,0.770806729393,3.0279024065368656
"O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCOCC1
",2.8543,0.8089239131370001,2.8894676474846275
"C=C(C)C[C@@H](CC(C)C)[NH2+]CCC
",2.3407,0.5855657224,4.579378115045831
"Cc1ccc(CNC(=O)N2CCOC[C@H]2C2CC2)c(OC[C@@H]2CCCO2)c1
",2.87322,0.8253835065649999,3.2564169299114
"O=C(CSc1n[nH]c(N/N=C/c2cccc(Br)c2)n1)Nc1nc2ccccc2s1
",4.3537,0.194317486135,2.543089536905841
"Cc1cc(NC(=O)[C@@H](C)S(C)(=O)=O)ccc1O[C@@H](C)CC(C)C
",3.1800200000000003,0.814609211558,2.983669202585673
"COc1ccc(OC)c(C(=O)/C=C/c2ccccc2OC(=O)N2CCOCC2)c1
",3.4309,0.537859843859,2.2559366546074173
"COC(=O)N1CCC[C@H](C(=O)Nc2ccc(N3CCCCC3)nc2)C1
",2.4888,0.909116832273,2.561192768634463
"COCc1cccc(NC(=O)NCCNC(=O)C2CC2)c1
",1.4807,0.672289905156,1.8768631771466424
"C[C@H]1C[C@@H]([NH3+])CN(Cc2ccccc2C2CC2)C1
",2.0163,0.8718267347499999,3.562519968725927
"COc1ccc(OCc2ccccn2)c(CN2CCC[C@@H](c3nccs3)C2)c1
",4.5053,0.5634887111379999,2.7968138593262295
"Cc1ccc2c(c1)CCN2C(=O)[C@H]1CCOc2ccccc21
",3.45042,0.788622124798,2.6762437357984226
"CC(C)c1cc(N(C)Cc2cccnc2)nc(C(C)C)[nH+]1
",3.1739,0.835041004552,3.462351577991851
"CN(Cc1ccccc1F)C(=O)C(=O)Nc1ccc2c(c1)CCC2
",2.9115,0.874370219718,2.132553618469656
"CC[C@H](Nc1cccc(OC)c1)C(=O)N1CCCn2nc(C#N)cc2C1
",2.38638,0.892685168223,3.1932464896969486
"CC(C)C[C@@](C)(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
",2.6801,0.5583137378149999,3.083640618477034
"ClCCn1cc(-c2ccccc2)cn1
",2.7889,0.7023265632760001,1.9802704543600544
"O=C(CSC1=[NH+]CCN1)N=c1c2ccccc2[nH]c2ccccc12
",0.5214,0.609147527922,3.5823441799380134
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(F)cc2C)C1
",3.18552,0.791654917955,2.794929940667385
"CC(=O)c1ccc(NC(=O)Nc2ccc(O[C@H]3CCOC3)cc2)cc1C
",4.00932,0.767336764269,2.5625223732728326
"CON1C(=O)C(c2cccs2)=C2SCC=C21
",2.4935,0.807646705966,3.454748475348332
"C[C@@H](C[NH2+]Cc1ccc2c(c1)OCCO2)C[NH+]1CCCCC1
",0.2261,0.808915017592,4.732092700295464
"CC(C)CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1
",3.0203,0.830686224643,2.294462075966912
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)C1
",1.7627,0.8066210464470001,4.180451774663987
"CC/[NH+]=C(/N[C@H]1C[C@@H]1c1cccc(Cl)c1)N[C@@H]1CCC(=O)NC1
",0.1102,0.478715090252,4.279120739987376
"COc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cccc([N+](=O)[O-])c2)CC1
",3.757,0.295165230557,2.540646877947246
"C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12
",3.8792,0.664607591826,4.080837256019056
"COc1ccc(CNC(=O)C[C@H](C)c2ccc(C(F)(F)F)cc2)cc1F
",4.6631,0.718866628502,2.469168963416605
"CC1(C)C([C@@H](O)c2cc3c(cc2Cl)OCCCO3)C1(C)C
",4.2169,0.853305242507,3.1861906473954846
"Cn1c(=O)c2ccccc2n2c(CSc3nnc(C4CC4)n3-c3ccccc3)nnc12
",3.3316,0.391447395948,2.537288318987013
"C[C@@H]1CCc2c(C#N)c(NC(=O)CCc3cccc(Cl)c3)sc(=S)c2C1
",5.69877,0.653153075912,2.9762267648087324
"O=C([O-])[C@@H]1C=C[C@@H]([NH+]2CC3(CC3)C2)C1
",-1.6403,0.567004215889,6.2670406165877095
"Cc1ccc(NCc2ccc(C3CC3)cc2)cc1[N+](=O)[O-]
",4.39272,0.625402396944,1.8906835161296929
"CC[C@@H]1CCc2c(sc(=O)n2CC(=O)N(C)CCOc2ccccc2F)C1
",3.1012,0.718418913089,3.1162883444982707
"Cc1nccc(N2CCC[C@@H]2Cn2cccn2)n1
",1.65052,0.8289578579379999,3.0060006449519125
"CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
",2.2105,0.520050234349,2.9772786076326145
"Cc1cc(C)c(CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c(=O)[nH]1
",2.70344,0.817705773477,2.6115081592535656
"CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F
",4.46992,0.862727476714,2.2598639047747606
"Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1
",0.3462,0.855041548996,3.9050524093807586
"CC(=O)N/C(=C\c1ccccc1)C(=O)NNC(=O)Cc1ccc(Cl)cc1
",2.2071,0.557501277943,2.108241923604861
"O=[S@](CCSC1=Nc2ccccc2CS1)c1ccccc1
",4.4619,0.791197269404,3.222001778200162
"CCOc1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
",4.1457,0.5924914879559999,1.9654916207920257
"CN(C(=O)CCCC[NH3+])C1CCC(C)(C)CC1
",1.8258,0.7384244908130001,3.1955311303355387
"CC(C)c1csc([C@@]2(N)CCCS[C@@H]2C)n1
",3.3360000000000003,0.865719378489,4.128386995869263
"O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)[NH+]1CCSCC1
",1.1696,0.679958552999,3.9672823920563083
"CCOc1ccc(C(=O)N2C[C@H](C(=O)NC)C3(CCCC3)C2)cc1
",2.4637,0.921902259413,3.3003744661907266
"O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(Cl)cc1Cl
",3.4307,0.470288868819,2.1127354446329565
"CCCC[C@@H](CC)[NH2+][C@H]1CCN(C(C)=O)C1
",1.1394,0.73495066265,4.3775642685965375
"Cc1ccc(C)c(N(C)C(=O)c2nnn(-c3cccc(Cl)c3)c2C)c1
",4.12256,0.6834350778020001,2.2970826743037325
"CCOc1cccc2c1OCC(C(=O)N1CCC[C@H](c3[nH]cc[nH+]3)C1)=C2
",2.4095,0.91684530057,3.937098754715002
"COc1cccc2c(=O)c([C@H](C)O)c[nH]c12
",1.59,0.812987202219,2.784327770043914
"COc1ccc2c(CCNC(=O)Nc3ccc(Cl)c(Cl)c3)c[nH]c2c1
",4.8475,0.568510756586,2.018872687964292
"CCOc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)cc1
",4.2378800000000005,0.688840198229,2.4932922719485764
"COC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(c2nc3ccccc3s2)CC1
",0.7363,0.7828109704170001,3.816913353683217
"CON(C)C(=O)c1cc2ccccc2cc1O
",2.1788,0.808312159763,2.068118300334828
"CCC[C@H](C(=O)OCC)c1nc2cc(C)c(C)cc2[nH]1
",3.62654,0.825164336787,2.8726020830940113
"Cc1ccnc2c1nc([C@H](C)Cl)n2[C@@H](C)Cc1ccsc1
",4.904719999999998,0.61242189927,3.5286284607350136
"C[NH2+]C1CCC([NH+](C)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1
",1.4663,0.7868466881530001,5.750686290905645
"COc1ccc(S(=O)(=O)NCC[C@H](O)c2ccccc2)cc1Cl
",2.7506,0.796066238767,2.3790125554316544
"CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3CC(=O)Nc2nccs2)CO1
",1.1635,0.628071553187,2.9275845796408824
"O=C(CN1CC[NH+](Cc2ccon2)CC1)NCc1ccc(Cl)s1
",0.4064,0.804413638991,3.7117122184388176
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc(F)cc1F
",2.41154,0.7147397543170001,2.9557535649819133
"C[C@@H]1Sc2ccc(C(=O)Nc3ccccc3Oc3ccccc3Cl)cc2NC1=O
",5.8173,0.544506667142,2.64842322877052
"Cc1nc(COc2ccc(C[NH+]3CCN(Cc4ccccc4)C[C@H]3C)cc2)no1
",2.24622,0.668850885701,3.8095908217213017
"CC[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(Cl)cc1
",0.0718,0.7565127413160001,4.12472846676152
"C[C@@H](C[C@@H]1CCC[NH2+]1)Nc1ccccc1C(F)(F)F
",2.6217,0.864463036595,4.148425252671917
"O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(F)c(F)cc1Cl
",3.9973,0.820645490842,2.023975398708732
"CNC(=O)c1ccc(CNC(=O)c2ccccc2SCC=C(C)C)cc1
",4.0345,0.5521928110409999,2.136950880401491
"Cc1nnc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CC(C)(C)C)C(=O)[C@@H]24)O3)o1
",1.16452,0.744393210658,5.3158969714914415
"CCc1nn(C)cc1CNc1ccc(C#N)cc1C(F)(F)F
",3.4850800000000004,0.919672835152,2.6311756648790645
"CC1=C[C@@H]([C@H]2N=N[C@H](S)N2/N=C/c2cc(Br)ccc2F)N=N1
",3.9676,0.601640512653,4.950916347660709
"COc1ccc(C(=O)N/N=C(\C)c2ccc(OC(F)F)cc2)cc1OC
",3.4592,0.590510468108,2.017444874079045
"O=C1CCC[C@H]1[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
",2.8623,0.851003113154,2.9031319809436202
"Cc1cc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@H]24)O3)on1
",2.54046,0.692593213713,5.0253845921001785
"C[C@@H]([NH2+]Cc1csc(Br)c1)c1cccs1
",3.3967,0.873705750687,4.1132787657518985
"COc1ccc(NCc2cc(Cl)cs2)c(OC)c1
",4.0308,0.866188981461,2.1640480051774347
"O=C1/C(=C/c2cccnc2)Oc2c1ccc(O)c2C[NH+]1CCCC1
",1.5821,0.849606378293,3.7131763204735337
"CCCCn1nc(C)c(C(=O)NCc2nc(C)cs2)c1Cl
",3.3399400000000004,0.869010016417,2.406496405578059
"C=CCOC(=O)C1=C(C)NC(=O)[C@@]12C(C(=O)OCC)=C(N)Oc1ccccc12
",1.1832,0.585404873467,3.764701198988893
"CCN(CC)C(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1
",3.1739,0.915731929055,2.8842221436712325
"Cc1cc(C(=O)Cn2nnc(-c3ccccc3Br)n2)c(C)n1-c1ccccc1
",4.39304,0.416981301006,2.3116011985088183
"O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1cccc2ccccc12
",4.7359,0.328553899625,2.135855387064165
"CCc1cc2ccccc2nc1SCC(=O)Nc1c[nH]c(=O)[nH]c1=O
",1.9046,0.609007199279,2.4474052990152124
"CC(C)OCCC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.2404,0.8573893597200001,3.2878624967607664
"O=C1CCCN1[C@H]1CCCN(S(=O)(=O)CCC2CC2)C1
",1.2031,0.775824525282,2.9370076025745337
"Cc1cc(F)c([C@H](O)[C@H]2COc3ccccc3O2)cc1F
",3.14662,0.911225103441,3.173474614581167
"Cc1ccc(-c2ncco2)cc1NC(=O)Cc1c[nH]c2ccc(F)cc12
",4.45162,0.546955537799,2.3348442586944302
"Cc1cc(C(=O)N2C[C@@H](C)NC(=O)c3ccc(F)cc32)on1
",1.90082,0.8781170911439999,3.1484619892662664
"Nc1nc(CSc2nnnn2C2CCCC2)nc2ccccc12
",2.6059,0.733662299667,2.416935700575644
"Cc1cnc(S[C@H]2CC[C@](CO)([NH2+]C(C)C)C2)nc1
",1.13252,0.805117185296,4.696085049478882
"O=C(CCCCc1ccccc1)N1CCOC[C@H](CO)C1
",1.8667,0.8192954881669999,2.4510299195986907
"Cc1ccc(-n2ncc3c2ncn2c(CCc4ccccc4)nnc32)c(C)c1
",3.86524,0.4676884426870001,2.407096475244275
"NC(=O)N/N=C\c1ccccc1Br
",1.4513,0.603737155475,2.11140513462421
"C[C@H]1CN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CCO1
",1.4213,0.926011705167,3.671492442056224
"C=CCS(=O)(=O)/N=C([O-])/C=C/c1ccc(-c2ccc(F)cc2)s1
",2.842,0.453652874944,3.2673705422046027
"C[C@H]1c2cc3c(-c4ccc(Cl)cc4)coc3cc2OC(=O)[C@H]1CC(=O)NCCc1c[nH+]c[nH]1
",4.2831,0.314908523421,4.2556210822974085
"C[C@@H](Cc1ccc(O)cc1)NC(=O)NNc1ccc(-n2cccn2)nn1
",1.6252,0.504774143192,3.011696868075328
"CCOC(=O)C1=C(C)N=C(C)[C@H]1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C)C1
",2.65552,0.672723760064,3.3392607350241916
"Cc1ccsc1[C@H](O)c1ccccc1C1CC1
",4.015619999999998,0.833578704957,2.785028306606071
"CC[C@@H](C)[NH+](C)CCNC(=O)NCc1cccc(C)c1
",1.10742,0.696207094677,3.770286483744537
"CC(C)C[C@@H](C)NC(=O)c1sccc1NC(=O)c1cnccn1
",2.9548,0.84361381896,2.8235887573547314
"CC(C)NC(=O)c1ccc(-c2nc3cc(NS(C)(=O)=O)ccc3n2C)cc1
",2.75,0.7013012742170001,2.1458935294055888
"N#CC1(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)CCCC1
",1.94608,0.928933392016,2.525888024722086
"CS(=O)(=O)c1c(Cl)cccc1NC(=O)C(=O)NCc1ccco1
",1.5914,0.816344044964,2.3083265861606463
"C[C@@H]1C[C@]1(O)Cc1cccc(Br)c1
",2.7625,0.838850914682,3.0148511576426436
"COc1cc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])cc1OC
",3.38382,0.26262549217,2.280303383059687
"CCN(C(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
",3.2506,0.7874363891410001,4.155526212543986
"CSCC[C@H](NC(=O)[C@H](C)c1ccsc1)c1nnc2ccccn12
",3.5049,0.684585926095,3.4574528690533635
"CCCCC1=N[C@H]2c3c(C)cc(C)nc3S[C@@H]2C(=O)N1N(C(C)=O)C(C)=O
",2.95474,0.784412686055,4.2696032312812635
"Nc1nnc(CNC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)s1
",2.0419,0.544626873487,2.6827405688173482
"CC[C@H]1CN(C(=O)[C@@H]2CCO[C@@H]2C)[C@@H](CC)C[NH2+]1
",0.3742,0.809518072739,5.130482816611019
"Cc1nc(N)nc(-c2ccc(C(C)(C)C)cc2)c1C(=O)NN
",1.93522,0.448636220943,2.3231713363262614
"OCC[C@@H]1CN(Cc2cc3ccccc3s2)CC[NH+]1C1CCCC1
",2.2954,0.8717396355149999,4.312886935660363
"CCC[NH2+]C[C@H]1CCO[C@@H]1CC(C)C
",1.411,0.6513162482370001,4.8021277667832685
"Cc1ccc(C)c(/C=C(\C#N)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c1
",4.79042,0.625959734784,3.1736004902472588
"C[C@@](O)(CNC(=O)N[C@H]1CCCOc2ccccc21)c1ccco1
",2.7002,0.8010832957840001,3.3512087218961732
"CC(=O)N1CCC(NC(=O)Cc2cccs2)CC1
",1.4177,0.908504118459,2.040103208797344
"CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1
",-0.6076,0.5358728377390001,5.962323148345575
"COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
",4.3844,0.369088333294,2.4431140818353665
"CC(C)Oc1ccccc1F
",2.6129,0.633950909984,1.5169003362972298
"Cc1ccc(CN(C)C(=O)NC[C@@H](C)Cn2cccn2)s1
",2.7307200000000003,0.887430356528,3.009405100738752
"CC(C)[C@](C)(C#N)NC(=O)CN(C[C@@H](C)O)c1ccccc1
",1.92828,0.81143680251,3.1412268415573976
"COc1ccc(CCN2C(=O)CSC2=Nc2ccc(C(C)(C)C)cc2)cc1OC
",4.8069,0.6533983972999999,2.4173401351964383
"CC(C)(C)Cc1cc(N)n(-c2cc(F)c(F)c(F)c2)n1
",3.4604,0.839307812017,2.708677188715095
"COc1ccc2c(c1)=C[C@H](/C=C1\N=C(c3ccccc3)OC1=O)C(=O)[NH+]=2
",-0.7802,0.610357078577,3.94804579115225
"Cn1nc(-c2ccccn2)c2[nH]c(C(C)(C)CN3CCOCC3)nc21
",1.9682,0.7903508058200001,2.9557031592535647
"O=[N+]([O-])/C=C(\[O-])c1cccc(/C([O-])=C/[N+](=O)[O-])c1
",-0.4426,0.419078517236,3.840911579838069
"COc1ccc(C(=O)c2cccc(I)c2)cc1C
",3.83922,0.60043319564,1.822221272145761
"Cn1cc([C@H](CN[C@@H](c2cccs2)C2CC2)[NH+](C)C)cn1
",1.4081,0.819409696418,4.309171355128756
"C[C@H](Oc1ccccc1)C(=O)NC1CCN(C(=O)c2ccncc2)CC1
",2.2699,0.896885320971,2.3987534834599438
"Cc1c(C(=O)N2[C@H](C)COC[C@H]2C)cnn1-c1cccc(C(F)(F)F)c1
",3.44892,0.799608672637,3.27816812817626
"Cc1nc(Oc2ccc(F)cc2)c(C(=O)[O-])c(C)c1Cl
",2.6467400000000003,0.869770176213,2.6591440005196425
"C[C@H]([NH2+]Cc1cccc(O)c1)[C@H]1CCCO1
",1.0231,0.80988701007,4.052549476866527
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
",2.63282,0.675593536057,2.5966525224409502
"CC[C@@H](C)CN(CC)C(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",3.89,0.795014919041,3.4756645298131095
"Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)s1
",4.23192,0.428068557697,2.814012852058406
"COc1ccc(/C=c2/sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)cc1OC
",3.19472,0.502651217762,2.437349629584247
"C[C@@H]1CC(C(=O)Nc2ccn(CC(F)F)n2)C[C@@H](C)O1
",2.2903,0.92571940713,3.53280480542286
"COCCN(C)C(=O)Nc1c(-c2ccc(F)cc2)nc2sccn12
",3.312,0.755885993078,2.5058805415465795
"O=C(CC1CCCCC1)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
",3.8722,0.563178379096,2.0939372001590058
"Cc1cc([C@@H](C)NC(=O)CC2([NH3+])CCC2)c(C)o1
",1.62834,0.8608252145949999,3.635825227680504
"COc1cc(NC(=O)N[C@@H]2C[C@@H]2C)ccc1N1CCCC1=O
",2.3519,0.897572206852,2.8650758637216747
"C[NH+](CC[C@H]1CCCO1)CC(C)(C)C[NH3+]
",-0.6617,0.634129752515,5.247796319522699
"Cc1ccoc1C(=O)Nc1ccc(F)cc1Br
",3.74192,0.8908454795890001,2.0933742741482497
"COc1ccccc1CN(C)[C@@](C)(C[NH3+])C1(C)CC1
",1.9277,0.856642102512,3.6529176253036053
"CCCC[C@H]1C[NH2+]CCN1c1ccc(C(=O)[O-])cc1
",-0.0077,0.835330533107,4.122775091366953
"Cc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1
",3.98122,0.5970612547699999,1.8537178325939223
"O=c1cc([C@@H]2CCC[NH+](CC3CCCC3)C2)nc(N2CCOCC2)[nH]1
",0.5589999999999999,0.851600490644,4.446985239593056
"COc1ccc([C@@H]2[C@H](C(=O)NC[C@](C)(O)C(C)C)CCC(=O)N2C)cc1
",2.1279,0.815554041966,3.494122444489191
"O[C@H](CN1CCN(c2ccccc2)CC1)C(F)(F)F
",1.7318,0.916077608513,2.4257720434714525
"Cn1cc(C#N)cc1C(=O)NCC(C)(C)c1ccc(F)cc1
",2.74348,0.938485982265,2.4656033571867564
"CC[NH2+][C@H](Cc1ncccc1C)c1csc2ccccc12
",3.47182,0.750794357028,3.5916261364965467
"COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC
",3.4166,0.6562289994030001,3.5946999439316114
"CC[C@](C)([NH3+])c1nc2c(s1)C(C)(C)OC2(C)C
",2.5106,0.881311557412,4.679867904508166
"O=C(CSc1nc(Cl)nc2nc[nH]c12)NCc1ccccc1
",2.4148,0.425431333011,2.3477822514175277
"COc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1
",4.4614,0.551907017684,2.0380329467653397
"Cn1ccc(NC(=O)Nc2ccccc2C(F)(F)F)n1
",3.0829,0.8790886738200001,2.1235239072795498
"CCCNc1cc(C)ccc1C(=O)N[C@@H](C)[C@H]1CCCO1
",3.11422,0.835177094727,2.892601863603332
"COc1ccc(OC)c2c1CN(C1CCSCC1)C[C@H]2O
",2.4484,0.928378299014,3.1617482298130657
"COc1ccccc1CCCNc1nc(C)nc2c1cnn2C
",2.72502,0.705660612685,2.2398810317150915
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O
",3.4223,0.7497479555329999,3.1631214621267034
"CC1(NC(=O)c2cc3cc(F)ccc3oc2=O)Cc2ccccc2C1
",3.2194,0.7193569895659999,2.5281186251257233
"Cc1nnc(-c2ccc(C(=O)N[C@@H](CC(F)(F)F)c3ccc(F)cc3)cc2)o1
",4.60762,0.614772999628,2.722505290138235
"COc1ccc(C(=O)N[C@H](C(=O)[O-])C2=C(C)N=N[C@H]2C)c(F)c1F
",0.95,0.8756467741539999,4.0196490124480135
"O=C(NCCN1CCOCC1)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1
",0.2115,0.790324703212,3.921600159992908
"CC(C)c1ccc([C@@H](Cl)[C@H](C)c2ccccn2)cc1
",5.2886,0.665734735559,2.8758827272727867
"C[C@H](C[NH+]1CCCC1)C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2
",-1.0206,0.6906011254019999,4.2996554265579405
"CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccn(CC#N)n1
",2.69148,0.881893181238,3.0215439016652317
"C[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(-n2ccnc2)cc1
",2.2247,0.808516979862,3.2361088788090715
"COc1ccccc1[C@@H](C)NC(=O)C[S@@](=O)C1CCCCC1
",2.9538,0.867284825093,3.1035892632253974
"Cc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@@H]3N=NC4=C3CCCC4)CC2)cc1
",2.92682,0.831935791092,3.2771921540435605
"C[C@H]1COCCN1CC(=O)Nc1ccccc1C(=O)NC1CCCC1
",2.0182,0.860698490192,2.5314946917113854
"COc1cc2c(cc1OC)[C@H](C)[NH+](CC(=O)Nc1ccc(F)c(F)c1F)CC2
",2.2618,0.7657490722399999,3.9454351760727047
"COc1ccc(OCc2nnc([S-])n2-c2ccccc2C)cc1
",3.0691200000000003,0.666492457048,2.4643166960507568
"Cc1ccc2nc(SCC(=O)NCCCN3C[C@H](C)O[C@H](C)C3)[nH]c2c1
",2.57892,0.57273094687,3.080543534460116
"Cc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4nc5ccc(C)cc5s4)cnc23)cc1
",4.30684,0.414607365807,2.509245187211992
"O=C1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)CN1CC1CC1
",3.1324,0.8928958018109999,2.8284941215147765
"CCCC(=O)N1CCc2sccc2[C@@H]1C(=O)OC
",2.147,0.7910858692630001,2.91512034306512
"OCc1cccc2c1[C@H](O)c1ccccc1-2
",2.241,0.7625180828370001,2.6401274660001324
"COc1ccc([C@H](C)CC(=O)N2C[C@@H](C)NC(=O)c3ccc(F)cc32)cc1
",3.4930000000000003,0.8762567767399999,3.18282369914217
"O=C(COc1ccc2ccccc2c1)NCC1CCN(C(=O)c2ccccn2)CC1
",3.2822,0.6740667578560001,2.097038368402528
"Cc1oc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1S(=O)(=O)N(C)C
",1.08772,0.8395794699420001,3.222297083880825
"Nc1[nH]ncc1C(=O)c1ccncc1
",0.6179,0.6888084268189999,2.372514431845984
"Cc1ccc(NNC(=O)c2ccn(-c3ccc(F)cc3)n2)cc1Cl
",3.73012,0.688685168707,2.153056107157438
"COCCN1C[C@H](C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)CC1=O
",-0.5551,0.681093947207,4.402131253521043
"Nc1nc(-c2ccccc2C2CC2)nc2c1CCCC2
",3.482,0.884114383579,2.3268844956566888
"CC(C)C[NH+](C)[C@]1(CN)CCN(Cc2ccccc2)C1
",0.7605,0.817714227308,4.046433411816465
"C[C@@H]1C[NH+](C[C@@](C)(C=O)c2ccccc2)C[C@H]1C
",1.3139,0.803893574795,4.719564952446016
"Cc1ccc(-c2csc(NC(=O)c3c(C)nn4cccnc34)n2)cc1
",3.72194,0.59437517967,2.29807431309972
"CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCCCC3)ccc21
",2.0174,0.8614599692630001,2.181650349896911
"CCc1ccc([C@@H](CNC(=O)NC[C@@H]2CCCO2)[NH+](C)C)cc1
",0.9128,0.7099973134559999,3.7414667173785743
"Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)o2)c1
",4.22582,0.67304321127,2.5850400466903967
"COc1ccc(CC(=O)CCc2ccsc2)cn1
",2.8961,0.7957372075,2.286989686346944
"O=C(N[C@H](CO)c1ccco1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1
",1.7605,0.867224746953,3.1133676987555163
"Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccccc2)cc1
",1.66222,0.938686342515,1.8142914597271016
"O=C1N=C([O-])[C@@]2(Cc3ccccc3N3CCOC[C@H]32)C(=O)N1c1ccc(F)cc1
",1.499,0.7389403882619999,4.207214289522304
"COC(=O)[C@H](c1ccc2ccccc2c1)[C@H](C(C)C)N1CCOCC1
",3.4532,0.764364051757,3.1592576972077677
"O=C(Nc1ccccc1C(=O)NCCc1cn2ccccc2n1)c1cccs1
",3.6206,0.514415829784,2.221488782936584
"O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1csc(-c2ccccc2)n1
",3.567,0.589328133895,2.627649621399861
"O=C(Nc1nc2ccc(F)cc2s1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1
",4.1897,0.609091545299,2.809501852193512
"O=C(NNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
",2.5352,0.735545443257,1.9159376750717367
"C[C@H]1CCC[C@H]([NH+](C)CC(=O)N2CCC(C(=O)N3CCOCC3)CC2)C1
",0.1772,0.7917950870389999,4.091639581406328
"CCOC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2cc(C)c(CC)s2)C1
",2.24842,0.801036490326,2.8491663472297795
"COC[C@H](NC(=O)Cc1ccc(C)c(O)c1)c1ccccc1
",2.74702,0.8574633781700001,2.415300125376588
"Cc1nn(C)c(C)c1C(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",2.67084,0.943589894297,3.7516223326766314
"CCOC(=O)/C=C/c1ccc(-c2cc(Cl)c(C)cc2[N+](=O)[O-])o1
",4.392919999999998,0.335074266107,2.4327947180287794
"Cn1ncc2c1CCC[C@H]2NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
",2.7293,0.831318038353,3.2056042413208217
"Cc1c(-c2n[nH]cc2I)cnn1C
",1.72322,0.8184851653849999,3.3195359038549803
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1
",2.436,0.667676155837,3.6942119705059313
"Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1
",0.87202,0.729600670439,2.973192003860301
"O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)NC1CCCC1
",0.9636,0.740237977502,2.8266545180210483
"CNC(=O)C1CCN(c2nc(Cl)ncc2Br)CC1
",1.8549,0.844853768867,2.460747733684224
"O=C(/C=C/c1cccc(F)c1)Nc1cccc2cccnc12
",4.0258,0.714033075086,1.9695031648790648
"COc1ccc([C@@H]([NH2+]C[C@@H]2CSCCS2)C(C)C)cc1
",2.8043,0.8689575555560001,4.226097451723926
"N#Cc1ccc(OC2CCC(NC(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)nc1
",2.97168,0.848859652348,4.3303382301772535
"CC1=NC(=S)[C@H]2C(=O)O/C(=C\[C@H]3C=NN=C3c3cccs3)C2=C1
",2.938,0.6080507130349999,4.8769775941940665
"COC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)c1
",3.83992,0.748776126733,2.5347155712189178
"C[C@@H](Cn1cccn1)[NH2+][C@H](C)c1cc(F)cc(F)c1
",1.8744,0.8862170192509999,4.032065310727068
"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)n2nc(N3CCOCC3)c(C#N)c2N1
",4.17238,0.565905240908,3.1875251366547768
"Cc1ccn2c(CN3CCOC4(CCOCC4)C3)cnc2c1
",2.02412,0.854743768045,3.3770037062126246
"Cc1ccc(CCC2CCN(C(=O)CN3CCN(CCO)CC3)CC2)cc1
",1.77612,0.7971925430239999,2.07932951213388
"CCOC(=O)c1ccc(-c2coc3cc(O)cc(O)c3c2=O)o1
",2.6409,0.7120772955310001,2.5626748691276795
"Cc1csc(S[C@H]2CC[C@](C#N)(NC3CC3)C2)n1
",3.1105,0.907952858883,4.062222231169367
"COCCCCCNC(=O)c1cncc(Br)c1
",2.3906,0.787131695687,1.9855185049174795
"COc1c(F)cc(NC(=O)CCOc2ccccc2F)cc1F
",3.5201,0.863509948478,1.9945412152815256
"O=S(=O)(C[C@H]1CCC[NH2+]1)c1nc2ccccc2nc1Cl
",0.7827,0.923496805954,4.11685368412456
"CCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1cccc(Cl)c1
",4.5545,0.490568667761,3.1427716603144504
"O=C(N[C@@H](CO)c1ccccc1F)c1cn(-c2ccc(F)cc2)nn1
",2.0089,0.745707777031,2.6940156288728154
"c1ccc2oc(SCc3noc(-c4ccsc4)n3)nc2c1
",4.2316,0.503965836366,2.4834919720805217
"N#C[C@@]1(N)CCC[C@H]1CCSc1cc(Cl)ccc1Cl
",4.49678,0.796191634121,3.7788478941813497
"Cc1cc(C#N)cc(C)c1OCC[C@H]1CCCC1=O
",3.31322,0.816335847366,2.933319793834297
"Cc1nn(C)c(Cl)c1CNC[C@@H](c1ccc(F)cc1)N1CCOCC1
",2.68412,0.849613683664,2.8368572323397707
"Cc1ccc(CC(=O)NCc2cn(-c3ccccc3)nc2C(C)C)cc1O
",3.86862,0.6761386909020001,2.2571731278299243
"COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
",0.0648,0.616642355982,2.7100870746624235
"Cc1ccc([C@](C)([NH3+])C[C@@H]2CCCN(S(C)(=O)=O)C2)cc1
",1.5138200000000002,0.924620634063,3.577396936683685
"CN(Cc1ccc(Br)s1)C(=O)c1ccccc1
",3.7828,0.81933702435,1.8710829279944008
"Clc1cccn2c(-c3ccco3)nnc12
",2.6427,0.629842223345,2.382454097824896
"COc1ccc(CNC(=O)N2C[C@@H](c3ccccc3C)OC[C@H]2C)cc1F
",3.81432,0.860536920195,3.0582098448911577
"O=C([O-])C(F)(F)[C@H](O)c1ccccc1C1CC1
",0.9826,0.866639478715,3.3307142681445314
"O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cnccn1
",2.4482,0.563347781456,2.3750463464534057
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H]2C(=O)N1CCc2cc(F)ccc2C1
",3.4984,0.7390080292290001,4.142960302519349
"c1ccc(Cc2nc(Cn3cc(-c4cncnc4)nn3)cs2)cc1
",2.8307,0.557326497257,2.4826020347592497
"CC1(C)C([NH2+]Cc2ccc(Br)cc2F)C1(C)C
",3.0862,0.872530311737,3.4477735748475484
"C=CCN(Cc1ccccc1F)C(=O)Nc1cccc(N2CCOC2=O)c1
",4.0024,0.7553876860879999,2.3643187690308274
"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1
",2.6514,0.670150104936,4.012623472012186
"CCN(CC(C)(C)C[NH3+])[C@@H](c1ccccc1)C(C)C
",2.9737,0.7974619458300001,3.482504050642971
"N#C[C@H](NCc1ccccc1)c1ccc(C2CC2)cc1
",3.91848,0.8566102393389999,2.428902951191434
"CC(C)C[C@H](C)N(C)c1ccc2nnc(C(F)(F)F)n2n1
",3.0139,0.861363005635,3.244576911131748
"CCCCNC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1
",2.6371,0.753180382083,1.9377014536665484
"Cc1ccccc1Nc1nc2ccccc2s1
",4.348319999999998,0.689828507363,1.678590581840556
"CCS(=O)(=O)CCNS(=O)(=O)c1ccccc1F
",0.5387,0.8466112639419999,2.11818754137653
"COC(=O)/C=C1\CC[C@@H]2[C@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C
",4.3678,0.512427696599,4.547320616215374
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)[C@@H]3CCCc4[nH]ncc43)C2)c1
",2.0665,0.8343422686409999,3.656640006834477
"CC[NH2+][C@@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)C1
",0.6169,0.906896600043,4.446597952260436
"O=C(Cc1cccs1)NCCNC(=O)c1ccccc1
",1.8368,0.8022158883789999,1.752806246319821
"N#CCc1ccc(OCC(=O)[O-])cc1
",-0.11862,0.683744759974,2.528602479183263
"Cc1ccccc1NC(=O)C[C@@H]1SC(=O)NC1=O
",1.6752200000000002,0.877629117121,2.4957314199881964
"Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1Br
",3.89902,0.7819914616429999,2.0793268016577238
"CC[C@@H](CCO)CNC(=O)c1cc(F)ccc1Br
",2.7266,0.8430406498440001,2.622733881526658
"COc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc([N+](=O)[O-])s3)sc2c1
",4.02102,0.375170034274,2.5594005339518557
"O=c1nc2ccc(F)cc2c(-c2ccccc2Cl)[nH]1
",3.3826,0.724886853647,2.209095097370671
"CCOC(=O)c1ccc(NC(=O)Cc2cc(=O)oc3cc(C)ccc23)cc1
",3.4593199999999995,0.540895986385,1.9926259618380209
"Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
",2.00752,0.532689350861,3.4346139790573686
"C[C@H](Oc1ccc(/C=C\C(=O)c2ccccc2)cc1)C(=O)[O-]
",2.0999,0.606855061745,2.66191352488031
"COc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=O)cc2)cc1
",1.6192,0.914036811148,1.7902318187252195
"CCSCC[C@@H](C)NC(=O)N1CCS[C@@H](c2ccccc2)C1
",4.0178,0.7668970695720001,3.358886852732663
"CC/C=C(/C)C(=O)Nc1ccccc1C[NH+]1CCC[C@H](C(N)=O)C1
",1.2616,0.694975422151,4.236531349560528
"O=C(NCCOc1ccc(-c2ccccc2)nn1)c1cccs1
",3.0139,0.700131023048,2.0485995014806204
"O=C1N/C(=N/N=C/c2ccco2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1
",2.352,0.508906301668,3.52815661069533
"C[NH+]1CCC(NC(=O)Nc2nnc(-c3ccccc3)s2)CC1
",1.0037,0.801787037607,3.2144065302636804
"COc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1S(=O)(=O)Nc1ccc(C)cc1
",3.92252,0.774689223284,2.7810581972869124
"Cn1c(=O)c2c(nc(Br)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O
",1.9429,0.570036320896,2.96694262601344
"CC(=O)c1cccc(NC(=O)[C@@H](C)NCc2ccccc2)c1
",3.006,0.7972072494750001,2.1111626563939563
"C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)NC(C)(C)C)nc2ccccc21
",3.8326,0.728929769393,3.116602428056143
"Cc1cccc(NC(=O)[C@@H]2CCC[NH+](Cc3cnc4ccsc4c3)C2)n1
",2.43332,0.744476287327,4.162216004095744
"Cc1ccc(-c2csc3nc(SCCCCC(=O)N(C)C)n(C)c(=O)c23)cc1C
",4.62944,0.298325731453,2.495974536905841
"C[C@@H]1CCC[C@H]([NH+](C)[C@@H]2CC[C@](NC3CC3)(C(N)=O)C2)C1
",0.6084,0.708603942392,5.108577447223316
"CCC(=O)N1CCC([NH+]2CCCC[C@@H]2CC(N)=O)CC1
",-0.2998,0.769286570873,4.5172916535747065
"C[C@H](NC(N)=O)C(=O)Nc1cc(F)cc(F)c1
",0.9601,0.749024669884,2.398388114298376
"Cc1ccc(C)c(-n2ncc([C@H](C)[NH2+]C3C[C@@H](C)O[C@H](C)C3)c2C)c1
",3.37796,0.907671820774,4.238729618818035
"C[NH+](C)[C@H](CNC(=O)Nc1ccc[nH+]c1N1CCCC1)c1ccccc1
",1.1082,0.736350285461,4.2109196373060955
"COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12
",4.9108,0.494943556105,4.213935842494976
"Cc1nc2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2o1
",3.51532,0.7763049542300001,2.147458928484335
"CC1=Nn2c(nnc(CCC(=O)[O-])c2=O)SC1
",-1.3495,0.697501209728,3.8046322119551217
"O=C(Cn1cncn1)N1CC[C@]2(CCCN(CC3CCC3)C2=O)C1
",0.9193,0.834709360549,3.5945232267651903
"Nc1c(C(=O)[O-])cccc1-c1cc(F)c(F)c(F)c1
",1.7166,0.669606279731,2.6629493960132056
"C[C@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
",3.4264,0.695747912504,2.8472433960160015
"COc1ccc2nc(NC(=O)c3ccc4nc(C)sc4c3)sc2c1
",4.47532,0.563026958195,2.0795966835886794
"O=C(NC[C@H](O)c1ccccc1)Nc1ccccc1
",2.5417,0.7854641505779999,1.989148378080241
"COc1ccnc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1
",0.8634,0.8645111143369999,5.2953882504969085
"Cc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)nc2)s1
",2.9626200000000003,0.8289840575380001,2.196180415912984
"O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccc(Cl)cc1C(F)(F)F
",3.1588,0.413878374127,3.4436241693460943
"CCS(=O)(=O)NCC1CC[NH+](Cc2ccc(OC)cc2)CC1
",0.4294,0.7796658103280001,3.45067174428353
"CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC[C@H](C)C2)cc1
",2.6909,0.7354098279539999,2.8384218529883234
"CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2CCCCC[NH+]2C)CCO3)CC1
",0.529,0.77677042324,3.894494066662812
"CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n3C)cc2C1
",3.3701,0.682916387032,3.595810800448328
"N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)C(=O)[C@H]1CN=C2C=CC=C[C@H]21
",4.37478,0.576371022694,3.9102056873078515
"Cc1n[nH]c2c1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)SCC(=O)N2
",4.725219999999998,0.635933510568,3.1222544765443616
"O=C(Nc1cccc2ccccc12)[C@H]1CCCC[C@H]1C(=O)OCCF
",4.0974,0.800660038249,2.8862498965577146
"C/C(Cl)=N\OC(=O)Nc1ccc([N+](=O)[O-])cc1
",2.7155,0.387922483685,2.4181418326766764
"COCc1nn2c(ncc3c(=O)n(C(C)(C)CO)ccc32)c1-c1ccccc1
",2.585,0.575802375541,2.844512121098885
"O=C(Nc1cccc(Cl)n1)c1cnn(-c2cccc(Cl)c2)c1
",3.8264,0.7183016477040001,2.1760684121318117
"C[C@@H](C(=O)NC1CCCCC1)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",1.4523,0.810368038238,2.840550395166977
"CC(C)(C)C(=O)NCCNC(=O)[C@H](O)c1ccccc1
",0.9985,0.712999116224,2.488070148362078
"NC(=S)c1ccc(OCCN2CCCCCCC2=O)cc1
",2.4923,0.848386524513,2.0207836204321694
"COC(=O)c1cc(NCc2cc(Cl)cs2)c(F)cc1F
",4.0784,0.8315685775030001,2.465496214971857
"CCCN(CCC)C(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3
",2.3701,0.7746861336499999,2.3497314095244217
"CO[C@H](CNC(=O)N[C@@H](C)CN1CC[NH+](C)CC1)c1ccc(F)cc1
",0.0312,0.666627870844,4.066178907546724
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1
",4.40372,0.7426180050810001,4.211540524426672
"Nc1cnn(CC(=O)Nc2ccccc2OC(F)(F)F)c1
",2.0026,0.9091171795,2.2238847344905253
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(O)c1)N(CCN1CCOCC1)C3=O
",2.99284,0.672900205512,2.962900992520705
"C[C@H]1CCC[C@@H](C)N1NC(=O)Nc1cccc2ccccc12
",4.1392,0.8411850328139999,2.907042896688708
"[NH3+][C@@H]1CC[C@H](Nc2ccc3sccc3c2)C1
",2.4762,0.820948525717,3.78851440250518
"O=C([O-])c1cn([C@H]2CCc3ccccc3C2)c(=O)[nH]c1=O
",-0.3699,0.843844113911,3.169297669187252
"Cn1ncc(/C(N)=N/O)c1NC(=O)c1ccccn1
",0.1619,0.322312470836,2.509306418125389
"CC[C@H]1CC[C@H]([NH+]2CCN(Cc3ccccn3)CC2)C1
",1.3608,0.904393302583,4.296628927741218
"O=S(=O)(Cc1ccccc1Cl)C[C@H](O)CO[C@H]1CCCc2ccccc21
",3.7099,0.7552745931559999,3.18065496897155
"CC[C@H]([NH3+])Cc1ccc(N2C[C@@H](C)[C@@H](C)C2)cc1
",2.3418,0.870615231753,3.8371191062921697
"Cc1cc(C)cc(-n2c(C)cc(/C=N\c3cccnc3)c2C)c1
",4.85658,0.608015443113,2.425790660547799
"CCc1nc2n(n1)CCC[C@H]2[NH2+]Cc1cnn(-c2ccc(F)cc2)c1
",1.7638,0.774724531483,3.8620453502993732
"C[C@@H]1CCc2c(C(=O)NNC(=O)C(C)(C)C)csc2C1
",2.68,0.779191968429,3.002406045797976
"CC[NH+]1CCN(c2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1
",1.4482,0.452088799995,3.2200593608168697
"Nc1[nH]ncc1CNC(=O)CCn1ccnn1
",-0.7101,0.66094965595,2.8022182301922047
"C[C@@H]1CCC[C@@H](NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)[C@@H]1C
",1.4536,0.8415188586810001,3.1080167190613537
"C[C@H]1C[NH+](C)CCN1CC1CCN(C(=O)c2cccn(C)c2=O)CC1
",-0.5437,0.831112630182,4.073489676777493
"O=C(NCCCc1ccccn1)c1ccc(N[C@@H]2CCc3cccnc32)nc1
",3.3336,0.609825487701,2.8656759538582026
"Cc1cscc1C(=O)c1ccc(Cl)s1
",4.00242,0.702088565544,2.6744947868755697
"Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c(Cl)c1
",5.1866400000000015,0.470758935864,2.911803400616405
"O=C(Cc1ccc(F)c(F)c1)NC[C@@H](O)c1cccc(C(F)(F)F)c1
",3.3759,0.7890093163099999,2.529707927005504
"O=C(NCCN1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1
",2.6325,0.6766200488259999,2.683419930911484
"COc1cccc(-c2oncc2C[NH+]2CCC[C@H](C)C2)c1
",2.165,0.939635176602,4.299213781443758
"COc1ccc([C@@H](C)NC(=O)c2ccc3ncccc3c2)cc1
",3.7344,0.7758080779019999,2.165558228508578
"C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21
",2.94798,0.523827215119,4.0246370959841125
"Cc1cccc(N2C[C@@H](C(=O)N(C)Cc3cnn(C)c3)CC2=O)c1C
",2.0484400000000003,0.8597570854150001,2.798013838868576
"COc1cccc(C(=O)N2CCC(CN3CCOCC3)CC2)c1O
",1.5852,0.91394930251,2.1195859812475426
"CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1
",3.1715,0.153741527828,2.8350082490569437
"O=C(c1ccc2nnnn2c1)N1CCN(c2nc3ccccc3s2)CC1
",1.6964,0.54218421689,2.4385461727803435
"NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
",3.8015,0.524462387294,1.8422352644313271
"Cc1nc(C(C)C)sc1C(=O)NCc1ccc(C)n1C
",3.15184,0.927368125572,2.541208103083747
"CCCNC(=O)c1nn(CC)cc1NC(=O)c1ccn(CC)n1
",1.5115,0.8166561826890001,2.413698907589218
"CC(C)CC(=O)Nc1cc(=O)n(C)c(=O)n1C
",0.0686,0.83300576858,2.3146295189034927
"O=C(NCCC[NH+]1CCCCC1)NCc1ccc(-n2ccnc2)nc1
",0.5254,0.654627178204,3.509911735137141
"CCOCCN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1
",-0.9267,0.6801527277699999,3.5070453018199874
"C[C@H]1CCCN(C(=O)Nc2cc(Br)cn(C)c2=O)[C@H]1CO
",1.7725,0.852539203686,3.3833977464002856
"CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c([N+](=O)[O-])c1
",4.8162,0.275273244318,3.1363017363922165
"C#CCOc1ccc2ccccc2c1C[NH2+][C@@H](C)CC
",2.7137,0.797171124032,3.617940323800674
"Cn1cnnc1Sc1nc(Cl)ncc1Cl
",2.0631,0.614834593469,2.9561485034193016
"Cc1c(C[S@](C)=O)cccc1NC(=O)c1ccc(F)cc1O
",2.97052,0.900775778569,2.7499825819522687
"Cc1cc(C)n(CC(=O)NNC(=O)/C=C/c2ccccc2)n1
",1.36074,0.667970255309,2.14643774924631
"CC(C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
",3.7961,0.6091680418100001,2.303765776222079
"CCc1nn(C)c2c1nc(CCCl)n2CC(=O)NC1CC1
",1.3921,0.828886478382,2.897387917514397
"O=C1CCCCCN1Cc1nc([C@@]2(c3ccc(F)cc3)CCOC2)no1
",2.8177,0.8340682169879999,3.145346527994356
"C[C@@H](Cl)C(=O)Nc1c(F)cccc1F
",2.5306,0.7600721201139999,2.3915004965283355
"CO[C@H]1O[C@@H](OC)c2cc([N+](=O)[O-])ccc21
",1.915,0.58353458209,3.568124408456676
"COc1c(Cl)cc(-c2noc(C)c2C(=O)NCCc2ccccc2)cc1Cl
",4.93792,0.604350318479,2.1726860832955115
"Clc1ccc(OCCN2CCOCC2)c2ncccc12
",2.5992,0.8651144651270001,2.0168818970863533
"C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1C(N)=O)[NH+]1CCSCC1
",0.7345,0.7190116200200001,3.798882872233332
"CN(CCC[NH+](C)C)C(=O)[C@@H]1C=C[C@H]([NH3+])C1
",-1.834,0.566267428075,5.620528888859993
"CC[NH2+][C@H]1[C@@H](C[NH+]2CCCC[C@@H]2CO)CCC1(C)C
",-0.1958,0.6573338042979999,6.043798702793838
"Cc1nc(C[NH+]2CCCN(C(=O)CC[C@H]3CCCO3)CC2)cs1
",1.0279200000000002,0.8842843942190001,4.290612141736076
"COC(=O)N1CCc2nc(NC(=O)c3cc(Cl)sc3Cl)sc2C1
",3.8882,0.814523150986,2.6325503498969103
"Cc1ccc(-n2c(=O)c3ccccc3n3c(SC[C@H](O)COc4ccccc4)nnc23)cc1
",3.87382,0.3609820167,2.7852604624713244
"COc1ccc(Nc2ncnc3ccc(C)cc23)cc1NC(C)=O
",3.64882,0.746328788743,1.9901316727683
"CC(=O)Nc1ccc(Br)cc1N[C@@H]1CCN(C(C)C)C1=O
",2.8287,0.868222457662,2.9278276630114477
"CCc1[nH+]ccn1CCN1CCN(Cc2ccccc2C)CC1
",1.99082,0.819149734935,3.039752172514591
"O=c1cc([C@H]2CC[NH+](CC3=CCCOC3)C2)nc(-c2ccncc2)[nH]1
",0.5508,0.81380702417,4.723158004665822
"Cc1n[nH]c(SCC(=O)Nc2cccc(CO[C@@H]3CCC[C@@H](C)C3)c2)n1
",3.93922,0.693421856479,3.2991493806139625
"CNS(=O)(=O)c1ccc(C)c(C(=O)NCCCn2cccn2)c1
",0.91972,0.746407803455,2.185535926819988
"COc1cccc(C(=O)Nc2ccc3nc(C)oc3c2)c1OC(F)F
",3.99852,0.7277819078,2.2607356317810368
"Cc1ccc(N(C)C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1
",4.76402,0.6052408817029999,2.143581832283365
"C[NH+]1CCC[C@@H]2CN(C(=O)c3cccc(OCC(F)F)n3)CC[C@@H]21
",0.8647,0.898346366356,4.526386230896611
"COc1ccccc1[C@H](C#N)NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",3.52334,0.638661322187,3.00941212082258
"CC[C@H](C(=O)Nc1cccc(NC(C)=O)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
",3.4451400000000003,0.706071498241,2.699949057529341
"O=C(c1nn(Cc2ccncc2)c2c1CN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2)N1CCCC1
",4.4211,0.483830437288,3.1323539322645324
"CCCn1cc(CNC(=O)C(=O)Nc2c[nH]ccc2=O)c(C)n1
",0.54472,0.713071756602,2.7360092441276795
"O=C1CCCN1C[C@H]([NH2+]CC1CC1)c1ccccc1
",1.3235,0.830957328611,3.5969889375207984
"Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H]1CCCOc2cc(C)c(C)cc21
",2.51556,0.920661951548,4.320132467715571
"O=[N+]([O-])c1cnn(C[C@H](CS)c2ccccc2)c1
",2.5049,0.51133404225,2.9469972299429483
"Cc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1Cl
",3.9592,0.866793787802,2.3732317244491163
"CCC[NH2+][C@@]1(c2nccs2)CS[C@@H](C)C1
",1.8372,0.8800620142030001,5.17921764680574
"CCn1cnnc1CNC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1
",2.4804,0.901514077379,3.0946215115824725
"C[C@H](Oc1ccccc1)C(=O)NCc1ccc(C(=O)N2CC[NH+](C)CC2)cc1
",0.7408,0.787933670394,3.231184846351253
"C[C@@H](C(=O)Nc1ncccn1)[NH+](C)CC(C)(C)C
",0.3644,0.8304039580329999,4.20220447098837
"CSC(C)(C)CNC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",2.5109,0.8500959309080001,3.2981529163294954
"Cc1c(C(=O)N2CCN(C)c3nc4ccccc4nc32)oc2c(Cl)cccc12
",4.4344199999999985,0.458466990223,2.6078240831242017
"O=C(c1cc(Cl)ccc1F)C1CC[NH2+]CC1
",1.6352,0.792996697929,3.3977730907329478
"COC(=O)c1cccc(-c2cc(O)cc(C(F)(F)F)c2)c1
",3.8646,0.828437965634,1.985800705452414
"CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C)N1CCc1ccccc1
",2.1798,0.49830031922,2.8266180493634554
"NC(=O)CNC(=O)c1cccc(Oc2nc(C3CC3)ns2)c1
",1.4229,0.845994865165,2.4637402306358887
"COC[C@H](C)OC(=O)c1cnc(SC)n1-c1ccc(F)cc1
",2.925,0.598633415239,2.8450927584970374
"C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)Nc1nnc(C2CC2)s1
",3.2975,0.7738220019490001,3.693699128120657
"CN(CCOc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1
",2.0781,0.64693433399,2.3698800823304893
"O=c1[nH]nc(CSc2nn(-c3ccccc3)c(=S)s2)[nH]1
",2.36699,0.569489773875,2.8286882091845413
"Cn1cc(C(=O)[O-])c(C(=O)Nc2ccc(-n3cncn3)cc2)n1
",-0.3834,0.72710890345,2.6765700688318215
"COc1ccc2ccc(O)c(C[NH+]3CCN(CC(=O)NC4CC4)CC3)c2c1
",0.5331,0.707910015562,3.268503184615245
"Cc1csc([C@@H](C)NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)n1
",2.27352,0.7592045663,3.4311153999933817
"CC1CCC(n2c([C@@H](C)Cl)nc3cnccc32)CC1
",4.4823,0.7248425533239999,2.9767622708541333
"Cc1sc2nc([C@H](C)OC(=O)c3cccc(O)c3)[nH]c(=O)c2c1C
",3.2250400000000004,0.700726396298,2.83013377700728
"O=[N+]([O-])C[C@@H](O)c1c(F)c(F)c(F)c(F)c1F
",1.6922,0.296827957158,3.4592970230640288
"CC[NH2+][C@H](CC(=O)Nc1cc(C)cc(C)c1)C(=O)[O-]
",-0.6661600000000001,0.745425965574,3.8231357248511166
"Cc1ccc([C@@H](C)NC(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)cc1C
",2.6082400000000003,0.682190139089,2.8857348560787517
"Cc1cc(C(=O)N2CCSC3(CCCCC3)C2)c(N)c([N+](=O)[O-])c1
",3.37732,0.492409428192,3.4329333490769995
"O=C(NC[C@@H]1CCCC[NH+]1Cc1ccc(O)cc1O)Nc1ccccc1
",1.8569,0.5704869711,3.919577072921655
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)CCCc1cc(Cl)sc1Cl
",3.1478,0.816780503385,3.3416974532270345
"Cc1ccccc1[C@H]1CCC[NH+]1C[C@@H]1CCCCO1
",2.28392,0.881749955123,4.370099316132467
"C[C@H](NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cc(F)c(F)c(F)c1
",1.9728,0.68868186919,4.46116456396053
"Cc1cccc(NC2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)[nH+]1
",1.03702,0.884011028525,4.028835219314907
"C#CCN(CC(F)(F)F)C(=O)[C@@H](C)c1ccc2c(c1)OCCO2
",2.5854,0.7961097433409999,3.2075021845525336
"N[C@H](c1cccc(C(F)(F)F)c1)c1[nH]cc[nH+]1
",1.8957,0.834885308538,4.018891420354022
"COc1cc(NC(=O)Cn2c(CO)nc3ccccc32)cc(OC)c1
",2.1845,0.719922653344,2.034922525450748
"Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c(C)c1
",4.99096,0.5012676217459999,1.921041615155774
"CC(C)N(CC#N)C(=O)c1cc(C(F)(F)F)ccc1F
",3.21868,0.623167742165,2.3935625409535675
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N[C@H](C)C(C)(C)C
",3.0732,0.920289778351,3.1153245375732674
"CC(C)N(C(=O)COc1ncc(Cl)cn1)c1ccccc1Cl
",3.6038,0.8134163234289999,2.4579331932523303
"CCOC(=O)C[C@@]1([NH2+]C)CCc2ccc(OC)cc21
",0.9831,0.818251128457,3.633365657404688
"COCC[NH+](C)C[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Cl
",1.4167,0.7246849696600001,4.028450521266992
"C[C@@H]1CC[C@H]([NH+](C)Cc2ccccc2N2CCOCC2)C1
",1.7265,0.915947481171,4.096680027088037
"Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(C)(C)C)no2)cc1
",2.98702,0.6804584028919999,2.4374389731306803
"Cc1cccn2c(=O)c3cc(C(=O)NCCC[NH+]4CCOCC4)sc3nc12
",0.25262,0.6305400038260001,3.60444075473743
"Cc1nc(C)c(-c2cnc3ccccc3n2)s1
",3.37014,0.642784106706,2.2095661108829425
"CC[C@H](NC(=O)N1CCO[C@@H](c2ccccc2)C1)c1cccc([N+](=O)[O-])c1
",3.829,0.621175235859,2.9655104364049065
"CC(C)n1ncnc1CSc1cc(N)ccc1Cl
",3.3869,0.676283730925,2.558509887530377
"Fc1ccc(C2=NN=C[C@H]2[C@@H]2N=C3C=NN(Cc4ccncc4)[C@@H]3N2)cc1
",1.8234,0.908580429093,4.5682788344459695
"[NH3+]CC1([C@@H](O)c2ccc(C(F)(F)F)cc2)CCCCCC1
",3.3213,0.811976964145,3.386807434057099
"COc1ccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc1[N+](=O)[O-]
",2.0769,0.5796265482090001,3.103980307492366
"Cc1c(C(=O)NC[C@H](C2CCCCC2)[NH+](C)C)nnn1-c1ccc(F)cc1
",1.5380200000000002,0.8137252455399999,3.5056221501662868
"CCNC(=O)c1ccc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)cc1
",2.42164,0.7452386491320001,1.8221237202328917
"Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCc4ccccc43)n2)n1
",2.02524,0.717141711488,2.4227135742256345
"Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccncc3)sc2c1
",3.35612,0.401514271474,3.3552558237315337
"O=S1(=O)c2cccc3cccc(c23)N1CCOCCOc1ccccc1
",3.4441,0.5862151225150001,2.286183942904957
"Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1csc2ccccc12
",4.93382,0.5331051550079999,2.202995643309814
"Cc1cc(OC[C@@H]2CN(C(=O)Cc3c(F)ccc(C)c3F)CCO2)ccc1Cl
",4.08394,0.718669403251,2.8766981895465182
"CNC(=O)c1cccc(C(=O)NCc2ccc(F)cc2CSC)c1
",2.9783,0.837012244148,2.0938364779280203
"COc1ccsc1CN(C)Cc1cnccn1
",2.1787,0.8163570798459999,2.6269117937714817
"Cc1ccoc1C(=O)NC1CC[NH+](CC(N)=O)CC1
",-1.1495799999999998,0.6770116575470001,3.87681265905427
"O=C(c1cc(-c2ccccc2)on1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
",3.8245,0.595146711413,2.796215073070797
"COCCN(C)C(=O)c1ccc(SCc2cn3ccccc3n2)cc1
",3.345,0.598693700345,2.330170466945873
"COc1ccc(N[C@H](C)C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1
",4.0714,0.5814129440169999,2.5354287520091976
"N#CCCCN1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.85728,0.778674623554,2.9512465609734324
"COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1
",3.216,0.7303660237620001,2.424714844185951
"C[C@H]1CN(C(=O)c2cccnc2SC(F)F)C[C@H](C)S1
",3.3623,0.78509900311,3.4684403298983826
"CC(=O)N[C@@H](c1nccs1)[C@H]1CCCN(C(=O)c2c(C(C)C)noc2C)C1
",3.29252,0.831667132947,3.6195424683729382
"COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C
",2.15042,0.606879909773,3.738915332198373
"O=C(CN1C(=O)c2ccccc2C1=O)NC[C@H]1CCC[C@@H]1O
",0.5598,0.8110899244140001,2.7905790895281264
"Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1
",2.70402,0.6895513410230001,1.7355395716152149
"Cc1cc(NC(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)no1
",2.00542,0.794307700405,3.370286984592024
"COC(=O)c1c[n+]([C@@H](C)c2ccc(Cl)cc2)cc2c(O)n(-c3cccc(C)c3)nc12
",4.37632,0.374716056838,3.3708249058553514
"O=C1NCCC[C@@H]1C(=O)N/N=C/c1ccc2c(c1)OCO2
",0.3916,0.488889430969,2.95897039879163
"CCn1c(Cc2ccccc2)nn(C[NH+]2CCCC[C@H]2C(N)=O)c1=S
",0.90499,0.76374091538,4.262045346178514
"O=C(C=C1CCSCC1)N[C@H]1CCN(C(=O)C2CCCC2)C1
",2.3471,0.8123979400810001,3.2875406107984224
"O=C(CCc1csc2nc(-c3ccccc3)cn12)NCCc1ccc(F)cc1
",4.4934,0.48083246007,2.208768895506939
"CC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC
",1.8838,0.821079323426,2.489952688053066
"Cc1nc(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)[nH]c1C
",2.5943400000000003,0.832071800579,2.2423033601720497
"O=C(NC[C@@H]1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12
",1.9042,0.7702825974549999,2.7023559930812477
"CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(C)cc2s1
",4.21254,0.524686221391,2.921528635090373
"Cc1ccc(C)c(N2C[C@H](c3nc4ccccc4n3CC(=O)N3CCCC[C@H]3C)CC2=O)c1
",4.5746400000000005,0.565997041326,3.1555624553700263
"COc1ccc(Cl)cc1NC(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
",4.4953,0.6013818629100001,2.3101368234358635
"Cc1ocnc1CNC(=O)NCC1CCC(C)(C)CC1
",2.9986200000000003,0.8807868570499999,2.857941619567262
"COCCC[C@@]1(C(=O)[O-])CCCN(C(=O)C2CCC2)C1
",0.5718,0.6807244123289999,3.275301104073033
"COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1
",3.6855,0.574103685634,3.2711807143425498
"C[NH+](C)CCOc1ccc(N[C@@H]2CSCC(C)(C)C2)cc1
",2.1535,0.845433270113,3.987490368013848
"C[C@@H]([NH2+][C@@H](CO)c1ccccc1F)c1cccs1
",2.2452,0.8574042285619999,3.9105145388616736
"CC[C@@H](C)C(=O)NCC(=O)NCc1ccc2c(c1)CCC2
",1.9538,0.8450796744329999,2.4553477343762995
"C[C@H]1CCC[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2F)C1
",3.0729,0.791216436741,4.789366827611263
"C#CCn1/c(=N\C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3
",2.7547,0.488194949118,2.8007331709673644
"CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)[C@H]2CCCO2)CC1
",2.8428,0.780057473974,2.6125639449984046
"C[C@H](NS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1)C(=O)[O-]
",2.8937,0.316504884832,2.963390722046828
"CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H]1CCCN1C(=O)c1ccc(C)cc1
",5.27634,0.433281324062,2.759325028726991
"CC(C)COC1CCN(C(=O)N[C@@H]2CCCc3ccc(F)cc32)CC1
",4.0497,0.8592950165209999,2.8359289549833253
"N#Cc1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc(S(N)(=O)=O)cn2)c1N
",2.34238,0.681079129367,2.5893022955308336
"Cc1cccc(NC(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)n1
",3.50572,0.762623639719,2.0337192751798927
"O=C(NC[C@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc(C(F)(F)F)c1
",3.88,0.822011154335,2.5488492756723584
"C[C@@H](C[C@@H]1CCCCC[NH2+]1)Nc1ccc2nccnc2c1
",2.3263,0.907441126763,4.053623174113488
"CC(C)CC(=O)Nc1ccc(NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)cc1
",4.4157,0.748635143751,2.618371744785801
"COC(=O)c1cncc(O[C@H]2CCC[C@@H](OC)C2)n1
",1.5996,0.7776183415700001,3.256601450059433
"C[C@@H](O)CN(C)C(=O)NC[C@@H](C)Oc1ccc(Cl)cc1
",2.1295,0.848997374666,2.915475994234047
"CN(C)c1ccccc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
",2.6539,0.8379723719850001,2.01360820389991
"COc1ccc(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)cc1OC
",1.3655,0.86295817846,3.3925209158781295
"COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)c(OC)c1
",3.4536,0.738716120574,2.9131473019725536
"Cn1c(SCc2cccnc2)nc2scc(-c3cccs3)c2c1=O
",4.4108,0.376901217741,2.440018518275732
"COc1ccc(NC(=O)C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)c(Cl)c1
",2.6069,0.812424493419,3.442599733601858
"Cc1ccc(Cl)c(NC(=O)C[NH+]2CCN(CC(=O)N3CCCC3)CC2)c1Cl
",1.06322,0.768308548338,3.3538158403805323
"OCC[NH2+]Cc1cccc(F)c1
",-0.1186,0.626234564858,3.500036584032272
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
",1.0214,0.668565416532,3.0725246081596063
"C[C@H]1C[C@H]1C(=O)N1CCN(Cc2ccc([C@@H]3C[C@@H]3C)o2)CC1
",2.7032,0.8539995274269999,3.407170349319101
"CC[C@H](NC(=O)[C@H]1CC[NH2+][C@@H]1C)C(C)C
",0.509,0.7161027624420001,4.649125799104173
"CCSc1nnc2c(n1)O[C@H](c1ccccc1C(F)(F)F)N(C(C)=O)c1ccccc1-2
",5.1135,0.500258508473,3.1946200371212257
"Cn1c([C@@H]2CCCN(C(=O)CCSc3ccccn3)C2)n[nH]c1=S
",2.7610900000000003,0.649866369023,3.107957948487972
"C[C@H]1CCCC[NH+]1CCNC(=O)C1(c2cccc(F)c2)CCC1
",1.8209,0.8586086167550001,4.196052989567922
"NN1C(SCC(=O)Nc2ccc(F)cc2)=NN[C@H]1[C@@H]1N=NC2=C1CCC2
",2.1458,0.701583403898,4.01512845753704
"CC[C@@](C)(CC(=O)OC)[NH2+]Cc1nnc(C)n1C
",-0.08127999999999999,0.743431658508,4.15329061229589
"N#C/C(=C/c1cc(F)ccc1F)c1nc([O-])c2ccc(Cl)cc2n1
",3.69918,0.647099192484,2.9964507144377794
"CNC(=O)[C@H](C)C[NH+](C)[C@@H](C)C(=O)Nc1ccc(Cl)cc1F
",0.7029,0.731449758074,4.080960268256243
"O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
",-2.1452,0.5657987563369999,3.5563030967366647
"CC(C)c1c([O-])[nH]c(-c2ccc(Cl)cn2)nc1=O
",1.6823,0.901934481295,3.001119036666953
"C[C@@H](NC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccncc1
",2.69,0.850174382145,2.4638786349157002
"C=C1C=C(C)[C@@H](CNC(=O)Cc2ccc(Br)cc2)C(=O)N1
",2.3138,0.877870428011,3.1504726860464896
"CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccccc2s1
",4.66322,0.513144640361,3.0711020583746507
"CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c(C#N)c1C
",4.4023,0.7536514201250001,2.1323300067872206
"C[C@@H]1SCCC[C@@]1(C[NH3+])N1CCC(C[NH+]2CCCC2)CC1
",0.2733,0.8001589612569999,5.583249342603909
"O=C(C[C@@H]1CCCO1)NCc1cc([N+](=O)[O-])ccc1O
",1.4857,0.634213198361,2.6411721630140916
"COC(=O)c1ccccc1N(C)C(=O)N1CCC[C@@H](C)C1
",2.7613,0.782564715,2.578013004348876
"CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21
",3.7144,0.739113853288,2.2059862428875143
"CC[C@@H](C)c1ccccc1NC(=S)Nc1ccc(Br)cc1
",5.7715,0.662175283694,2.3088530798782556
"Cc1[nH]c2ccnn2c(=O)c1CC(=O)N(C(C)C)C1CCC1
",1.6630200000000002,0.9412432146100002,3.0369233571867573
"N#C[C@@H](c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1
",3.3472800000000005,0.8466179221,2.5674020956451638
"COCC[NH2+]CC(=O)N[C@H]1CCC[C@H]1n1cc[nH+]c1
",-1.2782,0.6384154645669999,5.3142498416678245
"CCCC[C@@H](C)Nc1ncnc(OCC)c1N
",2.4481,0.762673600599,2.824083237047967
"O=C([O-])C1[C@H]2[C@H]3CC[C@H](C3)[C@@H]12
",0.0284,0.545027881662,5.284449115075505
"Cc1nc(NC(=O)c2cccc3ccccc23)ccc1Br
",4.55802,0.7098662210369999,1.920009005047556
"C[C@@H]1CN(C(=O)Nc2ccc(I)cc2Cl)C[C@@H](C)O1
",3.5857,0.7214972321600001,2.992383994438132
"C[NH+](C)CCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@H]1c1cccs1
",0.2563,0.735844848603,4.181610570832264
"CC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(F)c2)cc1
",3.2234,0.489655373685,1.9010224449678503
"C=CC[NH2+][C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
",1.8707,0.475574870222,3.6939983534902834
"COc1ccccc1C[C@@H](C(=O)[O-])C1C[C@@H](C)C[C@@H](C)C1
",2.6761,0.833698110713,3.759324369141458
"CO[C@@H]1CCCC[C@@H]1[NH2+]Cc1cc[nH]c1
",1.0357,0.7745297803829999,4.622646464499673
"Cc1c(C(=O)N2CCN(Cc3cccs3)CC2)cnn1C
",1.74802,0.873828511079,2.1542905435090915
"O=C1C[C@@H](c2ccco2)Cc2c1cnc1nc(N3CCOCC3)nc([O-])c21
",1.4407,0.6786261128300001,3.6202364329521215
"C=C(C)[C@](C)(C#CC[NH+](CC)CC)OCCC#N
",1.17958,0.4230108761420001,5.229278112295889
"COc1ccccc1NC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
",4.74592,0.6793214247339999,2.4874998523549703
"COc1cccc2cc(C(=O)OCc3cc(-c4ccccc4)on3)c(=O)oc12
",3.8136,0.373760098097,2.259210963466081
"NC(=O)c1cncc(N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)n1
",0.5695,0.610432466777,3.063331576266843
"CCc1nn(C)cc1NC(=O)Nc1ccccc1N1CCCC1
",3.2267,0.8965601226180001,2.2987292834633437
"COCC(=O)Nc1cccc(Cl)c1N1CCOCC1
",1.7615,0.922114713164,2.0170771486527244
"O=C([O-])[C@@H](CO)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
",1.007,0.492191941045,3.619677460582297
"COc1ccc(C(C)=O)cc1CN1CCN(c2nccs2)CC1
",2.6765,0.7852232285959999,2.1146740387080993
"COCCN(CCC#N)Cc1cc(Cl)ccn1
",2.09708,0.749804849916,2.4930752356867103
"CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1
",0.26938,0.657958404454,4.009346336058397
"CCC[C@@H]1CCCN(C(=O)c2cccnc2[S-])CC1
",3.0298,0.787496872159,3.0811904759823374
"CCC(=O)N(C)c1ccccc1C(=O)NCc1ccc(OC(C)C)c(F)c1
",3.9157,0.7748204845450001,2.180106627118686
"CCOc1cccc(NC(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)c1
",4.0115,0.773595860935,2.5239812805096267
"C[C@H](NC(=O)c1cc[nH]n1)C(=O)NC(C)(C)C
",0.4427,0.728876901904,3.1581973450676073
"C[C@H](NC(=O)N[C@](C)(CO)C1CCCCC1)c1cnn(C)c1
",2.1116,0.782307203628,3.521058965865431
"Cc1ccc(-n2nc(C)cc2NC(=O)C2CC[NH+](C)CC2)cc1
",1.35234,0.908464806037,3.161189713802236
"O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1
",3.6286,0.484300760871,2.06675626261138
"CC(=O)Nc1ccc(F)c(NC(=O)c2c(C)nn(C)c2C)c1
",2.38674,0.914288423993,2.0221629921280857
"Cc1c(C[NH+](CCCO)Cc2ccccc2)cc(C#N)n1C
",1.1727,0.816204891802,4.028805832572616
"COc1ccc(C(=O)c2c(OC)cccc2C(=O)[O-])cc1
",1.2983,0.7826828746080001,2.1874144427133366
"CCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1OC(C)C
",5.5353,0.440783408072,3.2511632748537576
"CN1C(=O)CO[C@H](C(=O)NC[C@H](O)C[NH+](C)C)[C@@H]1c1ccccc1
",-1.7935,0.60817746596,4.301463421353211
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)NC[C@H](C)c1ccsc1
",4.21772,0.793699235052,2.6360847433352017
"CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]CC(C)C)C2
",0.3673,0.8548385542649999,3.8338347466564398
"C[C@H]1CN(C(=O)c2ccc3c([O-])n(Cc4ccco4)c(=S)nc3c2)[C@H](C)CO1
",2.73009,0.627902720232,3.7605434981303936
"CC[NH2+][C@@H](CO)CC[NH+]1C[C@@H](C)[C@@H](C)C1
",-1.5086,0.525875368951,6.5130443067963775
"Cc1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)cnn1-c1ccccc1Cl
",2.46392,0.8882751805,2.7264671249093766
"Cc1ccc(C[NH2+]Cc2ccc(Oc3cccnc3)c(F)c2)cc1F
",3.72412,0.7209314452150001,2.9277493130997208
"CC(=O)N1CC[C@@H](NC(=O)c2scnc2C2CC2)C1
",1.3711,0.918484402021,3.103977558710929
"O=c1c2ccccc2nnn1C[NH+]1CCc2sccc2[C@@H]1c1ccccc1
",2.0411,0.59905024747,3.9315392376037077
"COC[C@](C)(NC(=O)Nc1cc(F)c(OC)cc1OC)c1ccccc1
",3.5262,0.772339949645,2.807113329613788
"CC[C@@H](C(=O)Nn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)c1ccccc1
",2.9852,0.561385170016,2.8729144243219547
"C[C@@H](NC(=O)N1CCOC[C@@H]1C1CC1)C1CCC1
",1.9954,0.8386883267409999,3.3049605479114468
"CC(=O)/C(=C\c1cccc(Br)c1)C(=O)c1ccccc1
",4.3044,0.34762225471,2.0673954657211078
"COc1cccc(COc2ccc(F)cc2[C@H](C)O)c1
",3.4666,0.888830310249,2.2400194157613456
"CC(=O)N1C[C@H](c2ccc(C[NH+](C)Cc3ccnc4ccccc34)cc2)[C@@H](C(N)=O)C1
",1.4969,0.644019749271,4.06374550977678
"CC[C@@H](C)NC(=O)[C@H](C)S(=O)(=O)c1cc(C(C)(C)C)ccc1C
",3.36942,0.877283152644,3.041949385115009
"CN(Cc1ccoc1)[C@@]1(C[NH3+])CC(C)(C)OC1(C)C
",1.6696,0.909996550866,4.476104050642969
"O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@]1(C(=O)Nc3c(Cl)cccc31)N1CCC[C@H]21
",2.9103,0.707143906145,4.06856815038525
"CCOc1ccc(NC(=O)c2cccc(-c3nnc(C)o3)c2)c(C)c1
",4.00444,0.734164409631,1.983239318516837
"CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Cc1cccc2ccccc12
",1.5341,0.821176054003,2.71532012587479
"Cc1cc(C(=O)NC2(CC(=O)[O-])CCC2)sc1C
",1.15744,0.8998956493970001,3.0631817721457613
"CCOCCN(C)C(=O)C(=O)Nc1cccc(N2CCC(C)CC2)c1
",2.3563,0.634386561406,2.2992042032096087
"CCc1nn(C)cc1C(=O)N[C@H](C)c1ccc(F)cc1F
",2.7517,0.936840226331,2.8083839383150906
"Cc1ccc2ccc(S(=O)(=O)N3CCCCC3)cc2c1
",3.32282,0.834934553529,1.8010963621930571
"C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C#N)CC1
",1.1735799999999998,0.677310687564,3.5866055972678637
"N#Cc1ccc(-c2noc(CCn3c(=O)oc4ccccc43)n2)nc1
",2.15388,0.564248476661,2.5018088757972965
"O=C([O-])Cn1c(=O)n(Cc2cccnc2)c(=O)c2sccc21
",-0.5821,0.667708005468,2.73818216611976
"N#C[C@@H]1COCCN1CC(=O)Nc1nc2ccccc2s1
",1.45918,0.937671782307,2.9301681289303416
"CCCC[C@@H](C(=O)OC)[C@H](O)c1ccc(O)c(Cl)c1
",3.0584,0.779694487537,3.041084707977986
"O=C(NCc1ccccc1F)[C@H]1CCC[NH2+]1
",0.1677,0.772773166625,3.6853435195118376
"Cc1nc(CN2C(=O)C[C@@H](Cc3ccc(F)cc3)C2=O)sc1C
",3.01684,0.800168403404,2.8838476515855
"OC1CCC([NH2+][C@H]2CCC[C@@H]2Cc2ccccc2)CC1
",2.2647,0.869871852731,3.970411196320097
"O=[N+]([O-])c1ccc(NC[C@@H]2COc3ccccc3C2)cc1
",3.258,0.679783564084,2.5344790999265587
"Cc1ncc([C@H](C)[NH2+][C@@H]2CCCc3c2cnn3Cc2ccccc2)s1
",3.39832,0.748932769561,4.016139043027682
"C[C@@H]1C[C@H]([NH3+])CN(Cc2cc(F)ccc2Br)C1
",2.0405,0.894508176187,3.688610250404934
"COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c(OC)c1
",4.8486,0.283340233109,2.2903335090907793
"Cc1noc(C)c1C[NH+](C)C[C@@H](O)Cn1cccn1
",-0.43626,0.771366103913,4.401451958042019
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N4CCC(C)CC4)n(C)c3)CC2)nc1
",2.6400200000000003,0.695826181564,2.536992590398725
"CCC[NH2+][C@H](C)c1cccn1Cc1cccc(OC)n1
",1.9744,0.8432095105159999,3.8493824290638337
"C[C@@H]1CN(c2nc3ccccc3nc2N)CC[NH2+]1
",-0.0161,0.7610569038130001,3.8466060708757706
"CC(C)c1nc(-c2ccc(N3CCN(C(=O)C4(c5cccs5)CCCC4)CC3)[nH+]c2)no1
",3.8962,0.5676286376699999,3.501625265969139
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(=O)[O-])cc2)n2ncnc2N1
",1.5692,0.723391049399,3.273983307889715
"CC[C@H]([NH3+])C(=O)c1ccc(Cl)cc1
",1.5432,0.7431485144419999,3.1177322714776348
"Cc1ccc(-c2n[nH]c(/N=C(\[O-])Cc3ccccc3[N+](=O)[O-])n2)s1
",2.38282,0.330366761697,3.236562441999068
"CC[C@H](C)n1[nH]c(=O)cc1N
",0.7296,0.672180504027,3.659128871407569
"N#Cc1ccc(Sc2ccccc2Br)cc1N
",4.0541800000000014,0.820316118567,2.383569466455942
"Cc1c(C(=O)N2CCC[C@H]2c2ccncc2)cnn1C(C)C
",3.14472,0.862484018207,2.8675668747562413
"Cc1cc(C)c2sc(NC(=O)c3cc4ccccc4o3)nc2n1
",4.30664,0.572089786496,2.3716859268199872
"C[NH+](CC(=O)Nc1ccc(CNC(N)=O)cc1)Cc1ccccc1
",0.5083,0.608851049682,3.1946379111084724
"C[C@]12C(=O)N(c3cccc(C(=O)NCc4ccccc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12
",4.338,0.422411422194,2.9078303858031265
"COc1cc2c(cc1OC)CN(C(=O)C1CCN(Cc3nc4ccccc4[nH]3)CC1)CC2
",3.377,0.653859384972,2.3379542982272032
"Cc1ccc2c(c1)c(CNC(=O)Cn1ccnc1-c1ccccc1)nn2C
",3.06162,0.588581620356,2.3381389795895
"COc1ccc(F)cc1COC(=O)c1ccc(NC(=O)C2CC2)cc1
",3.5398,0.7958227726260001,1.7957600273854322
"COCC[NH2+]Cc1cnn(C2CCCC2)c1C(F)F
",1.6456,0.774745619975,3.749454071729645
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)COc1ccc(F)cc1Br
",0.9539,0.814725432665,3.491572645185709
"C[C@H](N[C@@H]1CCN(c2ncccc2Cl)C1)c1nc2ccccc2n1C
",3.5512,0.758499719571,3.0705979734807904
"COc1cc(C[NH+](C)CCn2cnnc2)cc(Cl)c1OC
",0.6636,0.830839310815,4.016682284571867
"O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1ccc2c(c1)OCO2
",3.797,0.893890218144,1.946581900033333
"c1cncc(OC[C@H]2CCC[NH2+]C2)c1
",0.4338,0.771936514193,3.9468946456224874
"O[C@@H](c1ncn[nH]1)[C@H]1CCOC2(CCSCC2)C1
",1.5305,0.859727709209,4.747904965710342
"O=C([O-])[C@@H]1CCCN1C(=O)OCc1ccc(/N=N/c2ccccc2)cc1
",2.9529,0.7659022072949999,3.0225780988445576
"COc1cc(C)sc1C(=O)NCCc1ncnn1C
",1.16612,0.903424216025,2.562271875309712
"CCc1nn(C)cc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1
",2.7248,0.918049437308,2.35659864109409
"O=C(c1ccccc1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1
",5.0829,0.5069299352619999,2.7828753842005356
"CSc1ccc(NC(=O)N(C)[C@H](C)c2nc(C)sc2C)cc1
",4.70674,0.786828146246,2.934687966567654
"COc1cccc(C(=O)NCCNC(=O)c2cccnc2)c1F
",1.3891,0.7974613017300001,1.9788282936838928
"CSc1ccccc1NC(=O)CSCC(N)=O
",1.5655,0.7765953546009999,2.06017885679964
"C[C@@]1(CO)CCC[C@H]1NC(=O)NCc1ccc2c(c1)OCO2
",1.7656,0.797617820818,3.2932011384469484
"CCOc1ccc(C(=O)O[C@@H]2CCC[C@H](OC)C2)cc1OC
",3.2083,0.743928362048,2.7551887669474824
"C[C@H]1CCC[C@@H](NC(=O)CCC[NH3+])C1
",0.7034,0.6998737694439999,3.624846109978536
"CC(C)N[C@](C)(C#N)CCC[NH+]1C[C@H](C)[C@@H](C)C1
",1.21758,0.755024297274,5.172204260138325
"CCCC[C@H]([NH2+]C)c1ccc(OC)cc1
",2.1197,0.763982320376,3.317291134778221
"CC(C)CC(=O)Nc1ccc(NCc2ccco2)cc1
",3.8763,0.811678472067,1.8516299654319253
"O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
",4.362,0.563471806677,2.6120806746045524
"O=C(OC1CCC1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",2.3255,0.798904481528,2.481239083192964
"Cc1cc(NC(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)ncc1Br
",1.60682,0.8563281257719999,4.246857327849257
"Cc1ccc(CNC(=O)c2cccc(Oc3cc(-c4cccc(F)c4)ncn3)c2)cc1
",5.31342,0.449041983188,2.104076011294705
"CCCCn1nc(C(=O)N[C@H](c2ccccc2)C2CCCC2)ccc1=O
",3.7047,0.802240009213,2.6387756373060967
"CC[C@H]1C(=O)NC(C)(C)C(=O)N1CC(C)(C)S(C)(=O)=O
",0.3252,0.829353940964,3.5799293278492583
"O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccccn1
",2.1824,0.8618545805310001,2.1368985051157505
"C[C@H](C[C@@H]1CCC[NH2+]1)Nc1ccc2c(c1)C(=O)N(C)C2=O
",0.8287,0.8194066343080001,4.148133545480777
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(c4nc5ccccc5s4)CC3)C2)cc1
",4.1118,0.507912454785,2.7538212120079955
"C[C@@H]([C@@H](C)S(C)(=O)=O)[NH+](C)C[C@@H]1C[C@@H]1c1ccccc1
",1.1264,0.865446888162,4.5743072702816105
"CCC[C@@H](CBr)CN1CC(=O)N2CCC[C@@H]2C1=O
",1.6308,0.729497106569,3.485436855603755
"CCC[NH+]1CCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",0.3304,0.594418214204,3.54544870397112
"CCN(CC(C)(C)O)C(=O)Cn1c(C)csc1=O
",0.83762,0.8773121395739999,2.759839975910081
"COC[C@H](O)CN(C)C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
",1.534,0.874660504803,3.4023525962789827
"O=C(CS(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
",1.5054,0.905341153503,1.9863684443025065
"CC(C)[C@@H](Cl)C1CCOCC1
",2.6764,0.585937056546,3.3106787918319727
"CCOc1ccc(COc2cc(C)ccc2C(C)=O)nc1
",3.57032,0.7427095451019999,2.017035536990188
"O=C(CSc1nc2ccccc2s1)N1CCN(C[C@@H]2CCCO2)CC1
",2.7116,0.746475420442,2.6587647021063976
"CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
",1.388,0.7579317560050001,2.4982999047738432
"COc1cccc(C(=O)N[C@@H]2CCC[C@H](C)C2)c1OC
",3.0123,0.910184073956,2.6227990711571234
"CCOC(=O)C[C@H](C)NC(=O)Nc1nn(-c2ccccc2Cl)cc1C
",3.29732,0.756649337147,2.8854793907080403
"CC(C)COc1ccc(COC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1
",3.6345,0.647418878811,3.880396093708951
"Cc1cc(C)n([C@H](C)C(=O)NCc2ccccc2-c2ccc(Cn3ccnc3)cc2)n1
",4.28914,0.471381046757,2.8045758324301406
"COC(=O)CN1C(=O)/C(=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21
",0.5563,0.424457767645,3.292811979368085
"CC[C@@H](C)[C@H](CSc1cccc(F)c1)[NH2+]C
",2.5257,0.7572207550740001,3.9538688140510816
"CCOCc1cccc(NC(=O)N(C)CCN2CCOCC2)c1
",2.019,0.838777224508,2.1332278848619466
"Cc1ccc(/C=C/C(=O)NNC(=O)COc2cccc(C)c2C)cc1
",2.85146,0.645881009625,2.019549477934884
"Cc1[nH+]cc(CN2CCc3c([nH]c4ccc(Cl)cc34)C2)n1C
",2.84062,0.7701601085459999,3.3759761044395042
"O=C(Nc1cnn(-c2ccccc2)c1)[C@H]1C[C@H]1c1ccc(Cl)cc1
",4.2679,0.7410633399940001,2.742843552283178
"CC[NH+](CC)[C@@](C)(CC)[C@H](N)c1cc(F)ccc1C
",2.22732,0.8153789054809999,4.2751088346748185
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)N[C@@H]2CC=CCC2)c1
",3.0273,0.640849519311,3.0821256522898164
"CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1
",2.4247,0.6184450364090001,3.890241426321524
"CCOc1cc(CN2CCC3(C2)OCCO3)ccc1OC(F)F
",2.6355,0.799662156444,2.996893892844241
"CC[NH2+]CC[C@@](C)(O)[C@H]1CCOC2(CCCC2)C1
",1.4502,0.738803168248,5.140547926523113
"CCCNC(=O)c1cccc(C(=O)N2CCC[C@H](C(C)(C)C(=O)OC)C2)c1
",2.8778,0.771007999882,2.74080138202973
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)cc1
",4.36428,0.33655103210000004,2.3586565314778234
"CCCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1
",0.457,0.7636586698160001,2.1231827369703566
"O=C([O-])C[C@@H](c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O
",1.4319,0.617079053239,3.060953326114888
"Cc1nc(-c2cccc(C(=O)NCCCN3C(=O)CNC3=O)c2)cs1
",1.79022,0.612649455706,2.3137333596869354
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)C(=O)Nc1cc(F)c(F)cc1F)CC2
",0.3204,0.5836709077100001,5.088854389426589
"CC(=O)Nc1ccc(N[C@H](C)C(=O)NC(=O)NC2CCCC2)cc1
",2.2138,0.665948779826,2.4357560815683894
"CCOc1ccc(NC(=O)c2cc3cc(OC)ccc3nc2C)cc1OC
",4.21142,0.6794522315520001,1.93925814807284
"COc1ccccc1NC(=S)NNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
",3.7806,0.287800798801,2.191332360534597
"Cc1csc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(Cl)cc2)n1
",2.98522,0.521293526014,3.321206128228908
"CCN(Cc1ccc(C[NH3+])cn1)Cc1cccs1
",1.9071,0.869171334994,2.8873136508439856
"O[C@@]1(CN2CCN(c3ncccn3)CC2)CCC[NH+]2CCCC[C@@H]21
",-0.4391,0.816014124701,4.570155305525376
"CN(C)C(=O)CN(C)C(=O)c1ncccc1C(F)(F)F
",1.2606,0.8513707202709999,2.4026024817819693
"C[C@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@@H](/C=C/c3ccccc3)[C@@H]21
",1.7092,0.87950739392,4.15334223090063
"Cc1cccc(-c2ccc(N)[nH+]c2C)c1
",2.36674,0.752730582395,3.10542982210062
"CC[C@H](CC1CCCCC1)C(=O)NNC(=O)[C@@H]1CCCO1
",2.3094,0.766219732931,3.155062280813241
"Fc1ccc(Cn2nnnc2CN2CCN(c3ccccc3)CC2)cc1
",2.1827,0.706658267336,2.00515076818494
"COc1ccccc1[C@H](C)N(C)C(=O)[C@H](C)Cc1ccccc1F
",4.2325,0.761636384174,2.8180020937417183
"CN(C)/C=N/C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",2.5857,0.59691747341,2.7792448749959373
"CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3cnc[nH]c3=O)C2)cc1
",2.61,0.894097792632,2.736129388352772
"Cc1cccnc1CN1CCN(C(=O)[C@H]2CC(Cc3cccc(F)c3)=NO2)CC1
",2.56092,0.7778958776620001,2.9981624979350894
"CCC(=O)N1CSC[C@@H]1C(=O)OCc1ccc2c(c1)OCO2
",1.77,0.7927457837559999,2.9089055489852367
"C[C@H](C[NH2+]Cc1ccccc1-n1cccn1)C[NH+]1CCCC1
",0.2505,0.7741276142839999,4.779305954733335
"CN(C)c1nc(N(C)C)c2c([nH+]1)CN(C(=O)c1ncc[nH]1)CC2
",-0.0507,0.8838668205399999,3.8701888114353724
"O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1
",3.0851,0.8077279443459999,3.0547410189802253
"Cc1cc([C@@H]2C[C@@H](C(=O)NCC3CC3)CN(C(=O)NC(C)C)C2)ccc1F
",3.18382,0.8182370257260001,3.129357262551734
"CC(=O)Nc1ccc(CN2CCN(c3ccc(C#N)cc3F)CC2)cc1
",2.97798,0.909930479959,1.9703912358254083
"c1ccc2c(c1)SC[C@H]2COCC1CC[NH2+]CC1
",1.8659,0.903937309493,4.264897984090761
"O=C(CCc1nnc2ccc(N3CCOCC3)nn12)N1CCOCC1
",-0.2477,0.780276669816,2.4708551862805934
"C[C@H](NC(=O)N(CCC(F)(F)F)C1CCC1)c1cccc(C#N)c1
",4.1357800000000005,0.843011532188,2.9246561115957683
"CCN(Cc1ccccn1)c1cccc(C(N)=[NH2+])n1
",-0.0325,0.5982789987100001,2.911572020447595
"Cc1nc(Cl)ccc1C(=O)N(C[C@@H]1CCCCO1)C(C)C
",3.4631199999999995,0.782581618423,2.847924675436408
"Cc1cc(Cl)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1
",4.4758,0.543873410515,3.359677275143864
"Cc1cc(C)cc(C2=CCN(C(=O)CS(=O)(=O)C(C)(C)C)CC2)c1
",3.1324400000000003,0.831069032528,2.673862130913095
"C[C@@](O)(c1ccccc1F)[C@@H]1CCc2cccnc21
",3.1582,0.8836151971259999,3.2951399115978965
"Cc1ccc(C)c(Nc2nc(C)nc3sc4c(c23)CCC4)c1
",4.84886,0.703103076506,2.2823343461977466
"CN(Cc1cnccn1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc(F)cc4)C(=O)[C@H]13)O2
",1.5563,0.708634809957,4.946813659129995
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1
",-0.1156,0.632894301849,3.8435878363573126
"CC[C@@](C)([C@@H](O)CCC1CC1)[NH+](C)C
",0.8507,0.662921618567,4.617936938380901
"Cc1noc(C)c1S(=O)(=O)N1CCN(CCOC(C)C)CC1
",1.02274,0.785401866109,2.330617203340603
"O=C(Nc1cccn(Cc2ccccc2)c1=O)N1C[C@H]2CCCC[C@H]2C1
",3.5505,0.897418670398,2.903433008144328
"Cc1noc(C)c1CC(=O)Nc1cc(C(=O)N(C)C)ccc1F
",2.31354,0.939520061458,2.1227246364974075
"Cc1ccc([C@H](O)Cc2ccc(F)c(F)c2)cc1
",3.54932,0.8593548318459999,2.1960784969112734
"CCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
",1.4454,0.753912127552,2.2472200096602237
"CO[C@H]1CCCC[C@@H]1NC(=O)NCCc1c[nH]c2cccc(C)c12
",3.27562,0.774758809835,3.0910796249062065
"O=c1cc(CCl)nc([C@H]2CSCCS2)[nH]1
",2.0298,0.832800941088,4.069550679884276
"C[C@@H](C(=O)NC1CCCC1)N1CC[NH+](Cc2cc[nH]c2)CC1
",0.1625,0.744572229254,4.099959360798422
"Cc1n[nH]c(C(F)(F)Cl)c1C(=O)[O-]
",0.36972,0.731672294436,3.670838351407427
"CCSC1(CNC(=O)N[C@H]2CC[C@@H](SC)C2)CCOCC1
",2.872,0.779121383558,4.127551511582471
"C[NH+](Cc1cccc(C2CC2)c1)C1CCC([NH3+])CC1
",1.1318,0.823921415811,4.603559706751568
"CC(C)(C)/N=C/CCCC1OCCO1
",2.3989,0.514101894955,3.318458100485037
"N#CCNC(=O)CCc1nc(-c2cccs2)no1
",1.37048,0.830302124654,2.3996148342759387
"NC(=O)c1cc(NC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)ccc1F
",3.6495,0.610391148989,2.3320953950364025
"Cc1cnoc1C(=O)NCC[S@@](=O)Cc1ccccc1
",1.66172,0.885901926464,3.044442348092174
"C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(F)cc1
",5.8983,0.579731230443,3.1150068707398035
"O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccc(F)cc1
",2.3159,0.585727082162,3.0486712563628537
"CN1C(=O)C2=NC(N3CCN(C(=S)NC4CC4)CC3)=N[C@@H]2N(C)C1=O
",-0.6986,0.647899271872,3.632262668300015
"CC(C)(C)CN1CC[NH+](Cc2ccc3ccccc3n2)C[C@@H]1CCO
",1.7324,0.876144863336,4.213281532527378
"Cc1cccc(CN(C)C(=O)N[C@@H](CC(C)C)C(=O)[O-])n1
",0.69602,0.850515249922,3.147302735307571
"Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C
",1.94652,0.8376431439659999,3.0877802411619357
"CC(=O)N(C[C@@H]1OC(c2cccc(Oc3ccccc3)c2)=NN1C(C)=O)c1ccc(Cl)cc1C
",5.36022,0.462999696408,3.2002168556500674
"C[C@@H](NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1)c1ccc2c(c1)OCO2
",4.3543,0.379124935723,3.024857910407716
"CN(CCc1cn[nH]c1)Cc1c(C(=O)N2CCCC2)nc2ccccn12
",1.9679,0.7403369718989999,2.6940770603138624
"CC[C@@H](C)CS(=O)(=O)Cc1ccc(Cl)s1
",3.3624,0.8034615664560001,3.1255192666463527
"Cc1ccc(Cl)cc1NC(=O)C[NH2+]C1(c2nccs2)CCCC1
",3.07632,0.859700984388,3.3377278848619447
"CC(C)c1noc(CCCC(=O)NCC2CCCCCCC2)n1
",3.9924,0.795199348522,2.271372640106703
"C[C@H](O)c1cnn([C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",1.4647,0.91297118779,3.793854848835341
"COC(=O)C[C@@H](C)NC(=O)CNC(=O)C(C)(C)C
",0.2165,0.707752207787,2.6188750186504035
"Cc1nc(-c2cc(C(=O)NCCc3ccc[nH]3)co2)cs1
",3.01212,0.752628516603,2.7770494211887904
"COc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
",4.9526,0.404686229955,2.17050080248314
"CN(CC(=O)N(C)CCC[NH3+])C[C@H]1CCC[NH+]1C
",-2.3143,0.571123750138,5.289558827346298
"Cc1ccc(CNC(=O)NCCC(=O)NC2CCCCC2)s1
",2.69472,0.749831246196,2.134239840703241
"CCc1nc(-c2cccc(OC)c2)nc(CC)c1CC[NH3+]
",2.0614,0.887800058402,2.859137492661634
"CCOCc1nnc(NC(=O)c2[nH]c3c(Cl)cccc3c2C)s1
",3.77002,0.711917349332,2.5366152759324123
"[NH3+][C@H](c1cccc(F)c1)[C@@H]1CCOC2(CCC2)C1
",2.458,0.859300290634,4.3035180622697204
"Cc1nc(Br)ccc1NC(=O)N1CC[C@H](C)[C@@H](O)C1
",2.38712,0.7785575398479999,3.2910721601186066
"CCCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)C1
",3.5192,0.6411497415990001,2.483812610065524
"Cc1cn(CC(=O)N[C@@H](CO)c2ccco2)c2ccccc12
",2.39252,0.760080971917,2.766604450084138
"CCn1cc(-c2cc(C(=O)N[C@@H](C)C[NH+]3CCCC3)c3ccccc3n2)cn1
",1.9152,0.692897235767,3.7794952309666368
"Cc1nc(C)c(CNC(=O)C[C@H](O)c2ccc(Cl)cc2)s1
",3.1532400000000003,0.875483566277,2.7088448345876017
"C[C@H]1CCCCN1C(=O)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12
",5.0779,0.465737486981,2.6648414393218847
"Cc1nc(Cl)sc1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
",2.72432,0.911835738854,3.0425457219270484
"Cc1csc([C@@H](C)NC(=O)C2[C@H]3CCCC[C@@H]23)n1
",3.06492,0.900593155138,3.5733738935340953
"COc1ccccc1OCC[NH+]1CC[C@H](C)[C@@H](C)C1
",1.6348,0.880863260915,4.2307217520299005
"Cn1cc[nH+]c1C[C@H]1CCC[NH+](CC2CCC2)C1
",0.4767,0.8187019014820001,5.769963198799021
"CC[C@H](CSC)N(C)C(=O)c1c(C)nn(CC)c1Cl
",3.07842,0.800583323662,3.3499043221361835
"Cc1cccc(OCCN2C(=O)/C(=N\O)c3ccc(Cl)cc32)c1
",3.25232,0.6799203168529999,2.23399586764839
"CCOc1ccc(N2C(=O)[C@@H](/C=N/CC[NH+](C)C)C(=O)NC2=S)cc1
",-0.3355,0.409171224666,3.8708058121127222
"CC(C)(C)c1cccc(O[C@H]2CC[C@H](O)C2)c1
",3.2763,0.836353170808,2.8499781718451964
"Fc1ccc(-n2nc(CSc3ccccn3)c3c2CCC3)cc1
",4.1874,0.647566844229,2.3706528951457795
"O=C(NCCCSc1nccs1)c1ccc(-c2cnco2)cc1
",3.7103,0.507482261478,2.430879591978359
"Cc1ncccc1C(=O)N[C@@H](C[NH3+])C(C)C
",0.38632,0.790162070986,3.2699696142462225
"CC[NH2+]Cc1ccc(OCCC(C)(C)O)cc1
",1.3097,0.7605946078170001,3.1328845851138776
"CS(=O)(=O)c1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1
",4.976,0.645348644485,2.1027064125405843
"CCc1nn(C)cc1NC(=O)NC[C@@H](c1ccccc1OC)[NH+](C)C
",0.9984,0.710173364064,3.7237817318451647
"COc1ccc([N+](=O)[O-])cc1NC(=O)NC[C@H](C)C[NH+]1CCCC1
",1.0397,0.518378103927,3.8307602147486417
"CS[C@@H]1CC[C@H](NC(=O)NCC(=O)Nc2c(C)cccc2C)C1
",2.82524,0.7695327398540001,3.0663062218164434
"COCCn1c(C)cc(CN2CCO[C@H]3CC[C@@H](OC)C[C@@H]32)c1C
",2.5196400000000003,0.7985187152619999,3.7084898508061097
"C[NH+](C)C[C@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1
",-2.3834,0.560891312401,4.020307377369317
"CCCOc1ccc(Cl)cc1C(=O)N1CCN(CCO)CC1
",1.8789,0.872445318715,1.9327670296433328
"Cc1c(Cl)cccc1NC(=O)[C@H](C)N1CCN(C(=O)c2cccs2)CC1
",3.49492,0.848007917906,2.46012370896047
"CCC(CC)S(=O)(=O)/N=C(\[O-])[C@H]1C[C@H]1c1ccccc1OC
",2.0759,0.570455957242,3.868033556029367
"O=C(C1CC1)N1CCCC[C@@H]1CCc1ccccc1
",3.4103,0.7928368038320001,2.257063902555764
"[NH3+]C1CCN(CC(=O)NCc2nccs2)CC1
",-0.5344,0.789726658258,3.0216430339598648
"COc1ccc(OC)c(C[NH2+][C@H](C(N)=O)c2ccccc2)c1
",0.9938,0.811779402254,3.236140323887753
"COCC[NH2+]C[C@@H]1CCO[C@@H]1c1ccc(F)cc1C
",1.42152,0.8001910349019999,4.263950168008152
"COC(=O)c1nn(CC(C)C)c2c1CCCC2
",2.2045,0.7578242115739999,2.32477296481928
"Cc1cccc([C@H]2CCCN2C(=O)Nc2ccc(Br)cc2)c1
",5.126519999999998,0.761337687003,2.3049780764577648
"C[C@H](NC(=O)[C@@H](C)Oc1ccccc1C(N)=O)c1ccc(F)cc1
",2.5693,0.8520102134919999,2.5679951007347253
"COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2cccc(C#N)c2)c1
",3.10128,0.795495793895,2.6017793464736414
"CC(C)C(=O)Nc1sc(=S)c2c(c1C#N)CC[C@H](C)C2
",4.0685699999999985,0.807138044666,3.1520804047723354
"C[C@@H]1CN(C[C@@H]2CSc3ccccc32)C(C)(C)C[NH2+]1
",1.922,0.8962113892299999,4.577175809033794
"CCO[C@H]1C[C@H]([NH3+])[C@@H]1Nc1ncc(Br)cc1C
",1.35232,0.891946170077,4.318828861158815
"O=C(C[C@H]1CCCCC[NH2+]1)c1nccs1
",1.2219,0.795744668276,4.429429196716283
"CCc1nc(CNC(=O)c2ccc(C)nc2)cs1
",2.33892,0.919776031533,2.142914973503228
"CCNc1c(NC(=O)C(C)(C)C)c(=O)oc2ccccc12
",3.2094,0.8378221777279999,2.3307618390556506
"O=S(=O)(CC1CCC1)NCCC[C@@H]1CCCC[C@H]1O
",2.0372,0.708176189578,3.2018029014382434
"CCC(=O)N(C[C@@H]1C=c2cccc(C)c2=[NH+]C1=O)c1ccc(OC)cc1
",0.08392000000000001,0.852781095904,3.7852044255041988
"CCNC(=O)NC(=O)CNc1cc(Cl)ccc1Oc1ccccc1
",3.3899,0.733287249884,1.97498235150133
"Cc1noc(C)c1CNC(=O)COc1cccc(N)c1
",1.56884,0.815553787802,2.1001712898969327
"Cc1noc(C)c1CCC(=O)Nc1ccc2c(c1)oc1ccccc12
",4.7621400000000005,0.558163150463,2.1362185438689494
"CC[NH2+][C@H](C)[C@@H](C)CCc1ccccc1
",2.2271,0.736735403712,3.6482383725915812
"C[C@@H](c1cccc(O)c1)N(C)Cc1cncs1
",3.0417,0.8929526839749999,2.9189927296829925
"CN(C)C(=O)N1CCC[C@@H](C(=O)NCc2ccc(F)cc2)C1
",1.8355,0.932370412214,2.3909252931754725
"C[C@@H]1C[NH+](CC2(C)CC[NH2+]CC2)C[C@@H]1C
",-0.4794,0.641071945106,6.56720299690637
"CC[NH+]1CC[C@H](N(C)c2ncccc2C#N)[C@H](C)C1
",0.70268,0.884145152268,4.832585999731884
"O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)NCc1ccccc1
",2.6122,0.87698578765,2.9026165342500363
"COC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@]12C(C#N)=C(N)Oc1ccccc12
",-0.21482,0.724019929437,3.7975561289665176
"Cn1cc(C[NH+]2CCC[C@H](c3cn[nH]c3)C2)c(-c2ccncc2)n1
",1.1677,0.7669110766859999,4.542099286689616
"C/C(=C/CC[NH2+]C1CC1)c1cnccn1
",0.9958,0.7372196517640001,4.047918807533791
"O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1
",4.7308,0.515685764603,2.707181595859211
"Cc1nc([C@H]2C[NH+](C)CCN2C)ncc1[C@@H](C)[NH3+]
",-1.41088,0.718049827523,5.541214032508812
"COc1ccc(NC(=O)[C@H](C)c2ccsc2)cc1OCC(F)(F)F
",4.44,0.793731028472,2.759358951832453
"O=C(NC1CC1)c1csc(NCc2ccccc2Cl)n1
",3.3008,0.875383700697,2.044494742759859
"O=C(Nc1ccc(-c2nccs2)cc1)c1ccccc1SCC(=O)N1CCCC1
",4.7769,0.554378089611,2.15633550975652
"C[C@@H]1CCc2sc(C(=O)NNS(=O)(=O)c3ccccc3Cl)cc2C1
",3.1496,0.783972768089,2.8288917876533493
"O=C(CNC(=O)c1ccco1)N/N=C/C=C/c1ccccc1
",1.8248,0.634224332732,2.2406260014175263
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)C1
",0.5574,0.733405992521,3.92623643478529
"COC(=O)c1cc(-c2oc3ccc(Br)cc3c(=O)c2C)cc([N+](=O)[O-])c1
",4.22572,0.344391612335,2.3872401070151223
"C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1csc(COc2ccc(F)cc2)n1
",4.2289,0.632750995527,3.1981818395482646
"Nc1cc(Br)ccc1S[C@@H]1CCO[C@@]2(CCSC2)C1
",4.1781,0.771551955106,4.46850787762215
"COc1ccc(O)c(C[NH2+][C@H]2CCCOc3c(C)cc(Cl)cc32)c1
",3.33992,0.874231071586,3.675472074004399
"O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1
",3.2098,0.65441403956,1.7592499844056917
"O=C(NC1CCN(C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
",2.9297,0.877967928205,1.79878025869443
"CC(C)[NH+](CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)C(C)C
",1.8047,0.396239035093,5.637748461196168
"Cc1nc(Sc2nnnn2C)c2c(CC(C)C)csc2n1
",2.87292,0.6832022625640001,2.8773041158689363
"CCc1onc(C)c1NC(=O)N(C)[C@H]1C[C@](C)(OC)C1(C)C
",3.21272,0.912919556398,4.094387534809206
"Cc1cccc(N2CCN(C(=O)C3CN(c4nc5ccccc5s4)C3)CC2)c1
",3.38972,0.6715847034010001,2.1818126728677907
"Cc1ccc(NC(=O)[C@H](Sc2nncn2-c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
",4.95602,0.234703642897,2.724656117663121
"CSC[C@@](C)(O)CNC(=O)c1ccccc1C(C)=O
",1.733,0.785382070634,2.8648434171588075
"O=S(=O)(c1ccc(F)cc1)N1CCC[NH+](Cc2cc(-c3ccco3)on2)CC1
",1.5532,0.701902405528,3.78097215404356
"C[C@H](CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)n1cncn1
",0.1485,0.823070037102,3.1083112462600555
"C[C@H]1Sc2ccc(C(=O)NC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2NC1=O
",2.75,0.6947721757690001,3.801389123117136
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.4435,0.47023552822,2.7806641096804565
"CN(CC(C)(C)O)C(=O)N1CCCC[C@H]1CC(=O)[O-]
",-0.1964,0.7926037710259999,3.5933640144438765
"CS(=O)(=O)NCCCSc1nc2ncc(Cl)cc2[n-]1
",1.2718,0.644604997114,3.7992036605056487
"COc1cc(C)c(C(=O)Nc2ccc(NC(C)=O)cc2Cl)cc1OC
",3.87632,0.8185567242649999,1.8556824578960975
"CCOC[C@@H]([NH2+]C)C1CCCCCC1
",1.5551,0.67573768382,3.780211348919189
"Cc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)nc([O-])c2C#N)cc1
",3.4688,0.468103169703,2.73731320984016
"C[C@H]1CN(CCC(=O)NNC(=O)C2CC2)C[C@@H](C)O1
",0.0431,0.726923186427,2.964247012189613
"Cc1ccc2nc([C@@H](C)Cl)n(C[C@H]3CCOC3)c2c1
",3.68102,0.7791866828659999,3.1664937577517414
"Cc1cc(C)c(N=O)c(O)c1
",2.40694,0.6264298332989999,2.590722882716328
"CCC[NH+](C1CC1)[C@@]1(C[NH3+])CCC[C@H](C)C1
",0.6345,0.7019856129440001,5.645179792012224
"COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)ccc1OC(C)C
",3.7479,0.6337126177619999,2.129083468738587
"Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1[C@@H](C)C[NH3+]
",3.14134,0.916910095266,3.384837082317178
"COc1cc(C)c(NC(=O)C(=O)NC2CCCC2)cc1OC
",2.00952,0.8385175688169999,1.9342239877037797
"COc1ccccc1NCC(=O)N/N=C/c1ccncc1
",1.6524,0.629742384765,2.0286965838621818
"COC(=O)N/N=C(\c1ccccc1)[C@H](O)c1ccccc1
",2.4803,0.668454212622,2.5677551528899905
"COc1cc([N+](=O)[O-])ccc1Oc1nc(C2CC2)ns1
",3.1246,0.6132076460570001,2.5128435426441857
"C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1
",4.1853,0.675722578442,2.8442194200305853
"CCCc1cc(NCc2ccc(F)c(Cl)c2)n(C)n1
",3.7772,0.876945294076,2.3105644732777826
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2sccc2C(=O)NC2CC2)c1
",2.8094,0.6031138453589999,2.2069361860094183
"Cc1cc(NC(=O)[C@H]2C[C@H]2C)n(-c2ccc(Cl)cc2)n1
",3.42862,0.92141937781,2.7462098403878934
"N#C[C@H]1COCCN1C(=O)Cc1cccc(O)c1
",0.6856800000000001,0.847338304629,2.960436143970096
"O=c1cccc2n1[C@H]1C[C@@H](C2)CN(C(=S)Nc2ccccc2)C1
",2.6644,0.8150211411570001,4.0700950730700765
"CCN1CCO[C@H](c2nc(C)c(C(=O)[O-])s2)C1
",0.20822,0.7913129801559999,3.6152671977680986
"N#Cc1ccc(-c2ccc(OCc3nnnn3-c3ccc(OC(F)F)cc3)cc2)cc1
",4.38138,0.423170830298,2.281780626679321
"CC1(C)CC[NH+](CC[C@H]2CCC[C@]2([NH3+])C(=O)[O-])CC1
",-1.3879,0.697567940185,5.837073639408546
"Cc1cccc2c1N=CN1C2=NNC(=O)[C@@H]1CC(=O)[O-]
",-0.72958,0.8007010786450001,4.079008701475631
"O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.1829,0.6599817709929999,2.661154947094559
"CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12
",1.31692,0.647901641425,4.623787672458962
"COC(=O)N1CC[C@H](N[C@H](Cc2ccncc2)C(F)(F)F)C1
",1.9853,0.927425107437,3.300684943166819
"COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1OC
",2.89384,0.546073717335,3.2081987804717347
"CN(CCc1cccc2ccccc12)C(=O)[C@H]1CSCN1C(=O)C(C)(C)C
",3.7883,0.781058445492,2.9422727250650738
"CCC(=O)N1CSC[C@H]1C(=O)NC[C@](C)(O)CCC(C)C
",1.6013,0.754978363855,3.5076887093846683
"CC(C)CSc1nnnn1-c1ccccc1
",2.4104,0.762066896724,2.0247598465857912
"CC(C)c1ccc(Sc2ccc([C@@H](C)N(C)C(=O)c3ccc(=O)n(C)n3)cc2F)cc1
",5.0272,0.518439345191,2.9980726568746974
"CC(C)(C)c1cnc(S[C@@H]2CCCC[C@H]2O)o1
",3.3677,0.863038940423,3.6782109050694176
"CC(C)NC(=O)[C@H](C)Oc1ccc(C[NH2+]C2CC2)cc1
",1.2043,0.7963570740829999,3.4485190061709363
"CCn1c([C@H](C)NCCc2cnn(C)c2C)nc2ccccc21
",2.99142,0.753354533052,2.808130891230469
"COc1ccc(O[C@H](C)C(=O)N2N=C(C)C[C@@]2(O)C(F)F)cc1
",2.0244,0.901959049079,3.305392031369794
"O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1N1CCCC1
",4.4895,0.6235369930319999,2.3713243130997204
"CC[C@H](c1ccncc1)[NH+](C)CC(=O)NC[C@@H]1COc2ccccc2O1
",1.0036,0.787960032871,4.1332897851485315
"Cc1ccc(/C([O-])=C/C2=NC(=S)N(c3ccccc3C)C2=O)cc1
",2.77734,0.636337839217,2.8522440554251496
"COc1cc(-c2nc([C@@H]([NH3+])c3ccccc3)n[nH]2)cc(OC)c1OC
",1.8288,0.717650260576,3.1919935270309967
"CSCc1nnc(SCCCc2ccc(Cl)cc2)o1
",4.3109,0.538916644367,2.3044920204475936
"O=C1NC[C@@H]2CN(CCCSCc3ccccc3)CCN12
",2.0193,0.8208986362540001,2.8398568650487985
"Cc1cccc([C@@H](C)C(=O)Nc2cccc(C[NH+]3CCC(O)CC3)c2)c1
",2.2768200000000003,0.7739170591150001,3.648841084291544
"CN(C(=O)COc1ccc2oc3ccccc3c2c1)c1nccs1
",4.0843,0.541486899973,2.35136159519881
"C[NH+](Cc1cc[nH]c1)Cc1cccc(C(F)(F)F)c1
",2.2484,0.850864000786,3.9569424353437306
"CC(=O)Nc1cccc(NC(=O)[C@H](C)Nc2ccc3c(c2)CCN3C(C)=O)c1
",2.9931,0.736154729588,2.57780765700214
"O=C(CCC(F)(F)F)NCC1CCN(C(=O)C(F)(F)F)CC1
",2.246,0.8038014485539999,2.4406260097066514
"CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](C)SC2CCCC2)cc1
",4.1714,0.7729855700499999,2.613396035644165
"CCOc1ccc(N2C(=O)[C@H]3SC4=NC(=O)S[C@@H]4[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1
",4.016,0.342728142933,4.092559810707049
"Cc1ccc(-n2cc(C(=S)N3CCOCC3)nn2)c(O)c1
",1.28902,0.853283526939,2.6435420819706312
"CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccccc2F)C1
",1.6358,0.8972298947339999,2.4306335231637832
"CCS[C@H]1CC[C@@]1([O-])CNC(=O)c1ccnc(OC2CCCCC2)c1
",2.5375,0.804320781196,3.896711435019253
"CCc1cc(C[C@]2(CC(C)C)CCC[NH2+]2)n(CC)n1
",2.15,0.8421093008589999,4.358977268435167
"COc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1
",2.7747,0.7750958482889999,3.0855957114614134
"CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cnc2ccc(C)cn12
",3.37102,0.703413302659,2.375761565846972
"CC(C)([NH3+])CC12CC3CC(CC(C3)C1)C2
",2.6134,0.720156423782,4.466979498434008
"C[C@@H](C(=O)N1CCSCC1)[NH+]1CCc2ccccc2C1
",0.5915,0.8789000278200001,4.2424648536504925
"Cc1cccc(-n2nnnc2C2(Nc3ccc4c(c3)OCCO4)CCCC2)c1
",3.62332,0.729228159777,2.64270467163208
"O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1ccccc1Cl
",1.5286,0.908167729911,3.3002513067361434
"CC(C)(C)[NH2+]Cc1c[nH]nc1-c1ccc(F)c(Cl)c1
",2.7311,0.888794971892,3.5871879967789555
"COc1cccc(N2C[C@@H](C(=O)Nc3ccc(NC(=O)C4CC4)cc3)CC2=O)c1
",3.0353,0.780906001169,2.390892945536269
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccncc1
",3.2722,0.890821409831,3.1061090766549606
"[NH3+]C[C@@H](c1cc(Cl)cs1)N(Cc1cccs1)C1CC1
",3.4106,0.852664580185,3.822846886238748
"CC(=O)N1CCC([NH2+]Cc2c[nH]nc2C)CC1
",-0.20758,0.789118760379,4.056063697225172
"COc1ccc([C@@H](C#N)N2CCN(C(=O)[C@H](C)SC)CC2)cc1
",2.15558,0.829156001978,3.07016583720106
"Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCCCC4)cnc32)c1
",2.2115400000000003,0.7152885202629999,2.3333069808190405
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCc2cccnc2-n2ccnc2)cc1
",3.20482,0.449718847613,2.368234795398118
"COc1ccc([C@H]2CCCN2C(=O)NCCCC[NH+]2CCCC[C@H]2C)cc1
",2.7792,0.716889089198,4.073063464623484
"CCCCNS(=O)(=O)N(C)C1CCCCC1
",1.8854,0.73428250845,2.259013510313368
"CC[C@H](C)CN(CC)c1ccc(C[NH2+]C)nn1
",1.0422,0.781139046412,4.028754595476773
"CC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2[C@H]1c1ccco1
",3.1666,0.536437626712,3.4023311284025355
"Nc1ccccc1C(=O)CCN1C(=O)c2ccccc2C1=O
",2.1378,0.533889256313,1.9174915954001577
"Cc1nn(C)c(C)c1[C@@H](C)[NH2+]CCOc1ccccc1C(F)(F)F
",2.75914,0.816086008471,3.625216111595768
"CCN(CC)C(=O)c1cccc(NC(=O)N2CCC(OCC(C)C)CC2)c1
",3.8375,0.762915472474,2.2192515002995603
"Cc1cc(C)c(O)c(C(=O)Nc2ccnn2C(C)C)c1
",3.03874,0.892734830273,2.2769055389811825
"CCOC(=O)/C=C/CN1C(=O)Cc2cc([N+](=O)[O-])ccc21
",1.6032,0.35856104822400003,2.5178290315727536
"O[C@H]1CCC[C@@H](N2CCC([NH+]3CCCCC3)CC2)C1
",0.8231,0.7877320270020001,4.590132768740753
"Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1
",3.3623199999999995,0.7573922652339999,2.241322845197681
"CC[NH+](C)C[C@H]1CCN(CC2=Cc3ccccc3OC2)C1
",1.3189,0.8893485479659999,4.115822608682093
"Cc1nc(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)n(C2CCCC2)c1C
",4.2541400000000005,0.70473791529,2.869251097534708
"CCc1ccc([C@@H](C)C(=O)N(CC)CC(C)(C)O)cc1
",2.9719,0.8596851261730001,2.8053648750190696
"C/C(=N\NC(=O)Cc1ccc(Br)cc1)c1ccc(C)c(C)c1
",4.14884,0.621853514541,1.931772537514627
"C/C(=C\c1cccc(Cl)c1)C(=O)N1CC[C@@H](C)[C@H](O)C1
",2.9726,0.8434614750920001,3.1766892809473357
"Cc1cc([C@H](O)c2cccc(OC(C)C)c2)c(F)cc1F
",4.1421199999999985,0.8820841759039999,2.5989596468171143
"Cc1cccc2c(CCNC(=O)NC[C@@H](O)c3ccco3)c[nH]c12
",2.64462,0.558919255818,2.8765686508291104
"CCCOC[C@@H]([NH3+])[C@H]1COCCO1
",-0.5611,0.615313819998,4.261111175462662
"C[NH+]1CCC[C@@H](CNC(=O)N[C@@H](Cc2ccccc2)C2CC2)C1
",1.2316,0.7349019568880001,4.125967593134229
"Cc1cccc(NCc2c[n+](C)c(C)nc2N)[nH+]1
",0.5313399999999999,0.7903837317560001,4.104413579838069
"CCc1ccc([C@@H](O)C(CC)CC)o1
",3.3116,0.7695465137369999,3.1291411464900403
"COc1ccc([C@@H]2[C@H]3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1
",3.7866,0.674446690671,3.6998372643388615
"O=C(NCc1cc(Cl)ccn1)Nc1cc([N+](=O)[O-])ccc1OC(F)F
",3.5663,0.580784627244,2.3483616040696202
"O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
",2.7033,0.641484704397,2.9395725056229867
"C[C@H](Cc1ccc(F)cc1)[NH2+]C[C@](C)(O)C[NH+](C)C
",-0.7844,0.62486798302,4.7783860654440495
"COc1ncccc1CNC(=O)Nc1ccc(OCC(F)(F)F)cc1
",3.353,0.817935473159,2.1010973900227974
"C[C@H]1OCC[C@H]1[NH2+]Cc1ccc(F)c(CO)c1
",0.5588,0.823097794137,4.330696972990859
"CC(C)C[NH+]1CCN(Cc2cccn2-c2ccc(Cl)cn2)C[C@@H]1CCO
",1.6332,0.7771637400720001,4.373645197661779
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
",0.91732,0.4215633607630001,5.131423467692648
"COC(=O)c1cc(S(=O)(=O)NCC[NH+]2CCCC[C@H]2C)cn1C
",-0.4527,0.7112419128990001,4.330136235552708
"C[C@H](CCO)CNC(=O)NCc1ccc(O)c(F)c1
",1.349,0.636430029719,2.624104381307781
"COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl
",4.7527,0.5737726941210001,2.283138192698381
"Cc1ccc(-c2cncnc2[C@H]2CCCN(C(=O)c3cc(F)c(F)cc3F)C2)cc1
",4.88912,0.5519085294089999,2.8606989136122984
"[NH3+][C@H]1CCC[C@H]1C(=O)NCc1ccc(C(=O)[O-])o1
",-1.3301,0.7304412472249999,4.197993163296061
"CC(C)n1ccc(CCNC(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1
",1.0008,0.7543126163680001,2.8824979558343036
"C#CCN(CC(=O)N(C)Cc1c(F)cccc1Cl)[C@H]1CCS(=O)(=O)C1
",1.5598,0.702492428195,3.218291411168398
"O=C1O[C@H](CC(=O)c2ccc(Cl)cc2Cl)C(Cl)=C1Cl
",4.1808,0.588498485687,3.1197945483805274
"O=C(NCc1nnc2ccccn12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",3.6969,0.6772542825810001,2.393176481588542
"CC1(C)CCC[C@@H]1NC(=O)c1sc2ccccc2c1N
",3.792,0.8563522766060001,2.9210326025745332
"C[NH2+][C@@H](C)c1ccc(O[C@@H](C)C(=O)N(C)C)c(OC)c1
",0.8049,0.852740582634,3.6270227286317254
"Cc1cccn(Cc2nc(-c3ccc(N4CCCCC4)cc3)no2)c1=O
",3.24532,0.711068861427,2.2187276676013123
"C[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O
",2.7099,0.546408156761,2.8146534973450503
"C[C@@H]1CCC[C@H]1NC(=O)c1[nH]nc(C2CC2)c1Cl
",2.8589,0.8781646507909999,3.4062063940652934
"CC(C)OCCCNC(=O)N(C)C[C@@H](C)O
",0.8237,0.649149332386,2.79390319461934
"COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)c1
",2.6543,0.7639360784620001,2.8900181606806314
"O=C(NCCc1ccccc1F)C(=O)Nc1ccc(OC(F)F)cc1
",2.7245,0.7820050900390001,1.9707754120008167
"COc1ccc(C2=NN(C(=O)COC(=O)c3c(C)noc3N)[C@@H](c3ccco3)C2)cc1
",2.70152,0.5945230428530001,3.0435020542420363
"CCCN1C(=O)CC[C@H]2CN(C(=O)CCc3ccc(=O)[nH]n3)CC[C@H]21
",0.952,0.8725770598100001,3.420084132744062
"C[C@@H](Oc1ccccc1C(=O)N1CCCCC1)C(=O)NCCc1ccccc1
",3.4389,0.7837681217839999,2.3040148890862953
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
",3.77172,0.5830158129190001,2.7751626562780096
"CCOC(=O)c1cccc(N2CSC3=C(C#N)[C@@H](c4ccc(F)cc4)CC(=O)N3C2)c1
",4.2218800000000005,0.640437499731,3.0757038024937837
"C[C@H]1CN(C[C@@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@@H]2CO)C[C@@H](C)O1
",0.9085,0.7628622834800001,3.9108039653218487
"CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)C1
",3.6192,0.288879638175,3.0418835704117715
"COCCCNC(=O)[C@H](C)N1CC[NH+]([C@@H]2CC[C@@H](C)C2)CC1
",-0.0833,0.666076318689,4.47637292334309
"O=C(CC1=c2ccccc2=[NH+][C@H]1Sc1cccc(F)c1)NCC[NH+]1CCCC1
",-1.0064,0.587475572072,4.796788289127987
"Cc1c(C(=O)Nc2cccc(C(=O)N(C)C)c2)cnn1C
",1.68262,0.940753770782,1.9572897742783224
"CC(=O)C1=C(C)C(C(=O)OCC(=O)Nc2cccc(F)c2)=N[C@@H]1C
",2.056,0.840284456177,3.0280165849685483
"O=C([O-])c1ccc(OC[C@H]2C[C@H]3CC[C@@H]2C3)c(Cl)c1
",2.5185,0.849618143712,4.282633232923793
"CN(C[C@@H]1CCC[NH+]1C)c1ccc(F)cc1CO
",0.4313,0.831634729945,4.458785470988369
"Cc1ccc(CC(=O)c2cc(Br)ccc2C)nc1
",3.88634,0.779136762946,2.0446320413765307
"CCCn1c(CCC(=O)Nc2ccc(C)cn2)nc2cc(S(N)(=O)=O)ccc21
",2.36842,0.630106203539,2.3314448227691718
"O=c1cnn(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
",1.2867,0.905385718605,2.286828611300459
"CCN(C(=O)c1ccc(S(=O)(=O)NC)cc1)[C@H]1CCCC[C@H]1C
",2.6355,0.894342760889,2.9386131586296305
"CCCn1cc(NC(=O)N[C@H](C)CCc2ccccc2)nn1
",2.8309,0.82004328134,2.6867407138204022
"O=C(NNC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1)c1cccc([N+](=O)[O-])c1
",2.7245,0.636751816708,3.035343109227398
"COC(=O)c1ccccc1NC(=O)c1nc(SC)ncc1Cl
",2.8908,0.520373851289,2.1170681238954567
"CC(C)[C@@H]1C(=O)NCC[NH+]1Cc1ccc(-n2ccnc2)cc1
",0.4116,0.877613108883,4.308058281304092
"C[C@H](O)CCC(=O)N1CCn2cc[nH+]c2C1
",-0.1946,0.798332610568,4.31159308472923
"C#Cc1cc(F)c(NC(=O)c2ccnc(N3CC[NH+](C)CC3)c2)c(F)c1
",0.9281,0.815819026789,3.495514631718665
"C[C@H](CCc1ccccc1)NC(=O)c1cncn1-c1ccccc1
",3.6234,0.7346490685250001,2.4328204902939934
"Cc1c(Cl)cccc1NC(=S)N1CC[NH+](CCO)CC1
",0.5380199999999999,0.7262825624600001,3.6480995866002286
"Cc1ccc(NC(=O)N[C@@H](C)CCCO)cc1S(C)(=O)=O
",1.6810200000000002,0.7502272765829999,2.5711791089339453
"C[C@H]1CC[C@@H]([NH+]2CCC[C@H](Cn3ccnn3)C2)C1
",0.7616,0.872627797259,5.193403501661816
"COc1cc(C)c(CN2CCN3C(=O)NC[C@@H]3C2)cc1OC
",1.2216200000000002,0.919618216682,2.8275671228951986
"Cc1ccc2nc(NC(=O)CN3C(=O)C(C)(C)c4ccccc43)sc2c1
",3.86762,0.7417845893880001,2.2010718498430077
"Cn1cc[nH+]c1C[C@@H]1CCC[NH+](CC(=O)Nc2cc(F)cc(F)c2)C1
",0.5935,0.8304094319769999,5.0753625726140505
"C[C@H](NC(=O)N[C@@H]1CCCC1(C)C)c1nc(C(C)(C)C)no1
",3.306,0.881749575887,3.566737923695599
"C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc4cn[nH]c34)cc2)CC1
",1.1455,0.669674393217,3.0712535785324864
"Cc1nc(NC2CC2)sc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
",1.64572,0.6812960393009999,2.215843878317111
"COC(C)(C)C[C@H](C)NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1
",2.95372,0.791989495774,3.2167470754415453
"CN1CCN(C(=O)c2cc(-c3ccccc3)on2)[C@@H](c2ccccc2)C1
",3.4705,0.712064295665,2.568348147427553
"CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc1
",3.7146,0.7607710024359999,3.349077133618003
"CC[C@@H](C)NC(=O)[C@H](C)Sc1nncn1-c1ccccc1C
",2.97102,0.8238431459569999,2.9124728372399598
"O=C(NCCCCl)C1CCN(c2cccc(Cl)c2)CC1
",3.3015,0.6561639292570001,1.9414817872942718
"CC(C)C[C@@H](C[NH3+])C(=O)N1CCOC[C@H]1C(=O)[O-]
",-2.1321,0.646196005054,4.3254612017576015
"Cc1ncsc1C(=O)N1CCC[NH+](Cc2ccn(C(C)C)n2)CC1
",1.15992,0.913455720696,4.233376372646934
"O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CC[NH+](Cc3ccc(Oc4ncccn4)cc3)CC2)N1
",2.0238,0.455834092209,3.988547450450768
"CC[NH+](C)C[C@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
",1.8412,0.841475989712,3.9341056790124735
"CC(=O)c1ccc(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)N=C2c2cccc([N+](=O)[O-])c2)cc1
",4.5401,0.220987836737,2.5162714567954865
"Cc1cccc(Oc2cc(NC(=O)c3ccccc3)cc([N+](=O)[O-])c2)c1
",4.94782,0.50023830951,1.8630049572391292
"CO[C@]1(C)C[C@H](NC(=O)C(=O)Nc2ccc3oc(C)nc3c2)C1(C)C
",2.39452,0.8336225502310001,3.651515281173098
"COc1cc(NC(=O)C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)cc(OC)c1
",3.8265,0.729064062189,2.4948799059951554
"CCCCc1nc(C[NH2+][C@@H]2CCCC2(C)C)c(Cl)[nH]1
",3.0478,0.819093968617,4.324589169741408
"CCc1ccc(C(=O)N(C)CCc2cccc3ccccc23)o1
",4.3099,0.674394908541,2.092893619127681
"Cc1c(NC(=O)N2CC[C@H](C)[C@@H](O)C2)cccc1C(F)(F)F
",3.24842,0.822011970342,3.066708719001987
"CCc1cnc(CCNC(=O)N(C)Cc2nc(C)cs2)s1
",2.85452,0.882162138608,2.688914285360461
"O=C(Nc1cccc(COc2cccc(F)c2)c1)N1CCOCC1
",3.2688,0.920422915841,1.887849727066941
"CCC1(CC)[C@@H](OC)[C@H](C)[C@@H]1N1C(=O)[C@H](CCSC)NC1=S
",2.6645,0.716536975326,4.567384823425155
"CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1
",3.4825,0.8537964219480001,2.7288047612469195
"CC[NH2+][C@@]1(CO)CC[C@@H](Oc2ccccc2F)C1
",1.0714,0.836518397937,4.160288294517782
"COC(=O)c1ccc(OCc2ccc(C#N)cc2F)c(OC)c1
",3.07158,0.783711343633,1.9421118883584505
"CC/C=C/COC(=O)Cn1cnc2c(cnn2C)c1=O
",0.6394,0.60198459892,2.632699311874953
"C[C@H](CNC(=O)c1cc(Br)ccc1F)[NH+]1CCCC1
",1.3852,0.868564527817,3.9833912016717417
"C[NH2+]Cc1cc(Cl)ccc1O[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.7678,0.900145075689,4.020075437311913
"C[C@]1(C(=O)[O-])CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(CO)[C@@H](CC[C@@H]12)C3
",2.6778,0.7933839675740001,6.088116675063236
"CCCOC[C@H]1CCN(C(=O)c2cnc(C)[nH]c2=O)C1
",0.96702,0.826599977358,2.8776768333437635
"Cc1ccc([C@@H](C)NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)cc1
",3.97822,0.8847632267309999,2.757978607283606
"COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(N)cc2C)C1
",0.7608199999999999,0.6680667727,2.5710650201569494
"CN1CC[C@]2(CCC1=O)CN(C(=O)CCc1cc(=O)[nH]o1)CCN2C
",0.0556,0.8553161503479999,4.024498257136239
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Cc1c(C)n[nH]c1C
",2.4011400000000003,0.835779132481,4.124304833922607
"Cc1nc(/C=C/C(=O)N2CCC[C@@H]2C(=O)[O-])cs1
",0.20562,0.7503006135879999,3.434777573834351
"C[C@@H](Oc1csc(C(=O)[O-])c1)C(=O)N1CCCC1
",0.5013,0.813174015679,3.2552511122958885
"COc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1O
",2.47187,0.7437840657029999,2.8098681110146586
"COc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)[NH+](C)C
",0.6591,0.791821917995,3.145512540953568
"O=C(Nc1nc2ccc(F)cn2n1)C1(c2ccc(F)cc2)CCC1
",3.0679,0.794184565524,2.5583371026325534
"CCSc1nc(-c2ccccc2)c(NC(=O)c2ccc(F)cc2)s1
",5.3135,0.606604503692,2.045013405996708
"COc1ccc(F)c(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)c1
",1.9086,0.892969659016,4.878194413140936
"CCNS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1
",3.4343,0.734780083418,2.056552999756184
"CC[C@H]1CC[C@](C[NH3+])([C@]2(O)CCc3ccccc32)C1
",2.2588,0.8620744551639999,4.297924316132463
"CC(C)(C)c1csc(SCC(=O)Nc2ccncc2)n1
",3.5664,0.856177155365,2.2968756855013286
"Cc1cc2c(cc1Cl)C=CC1(CC[NH+](CC(=O)N3CCCC3)CC1)O2
",2.09392,0.878468063846,4.258969691711386
"CC[C@H](NC(=O)c1ccc(-n2nc(C)cc2C)cc1)C(=O)OC
",2.1705400000000004,0.86108818826,2.4651835032338507
"CC(C)CNC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1
",3.8555,0.7546880040189999,1.7451985904423726
"Cc1cc(C(=O)N(C)C)ccc1N(C)S(=O)(=O)c1ccccc1
",2.52192,0.8630237838779999,1.9826149590780524
"[O-]c1cc(CN2CCC[C@H](c3nnc4ccccn34)C2)nc2c(F)cccc12
",2.8698,0.545719444897,3.349682848227425
"CCC[NH2+]C[C@]1(c2ccc(F)cc2F)CCC[C@H]1C
",2.9960000000000004,0.782535153715,4.268042959493396
"C[C@H]1CCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C[C@H]1O
",2.8996,0.866360914611,2.744658467986284
"[NH3+]CCSCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
",2.5604,0.646707664349,2.8036398259877124
"C[NH+]1CCN(CCOc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)CC1
",2.4316,0.6570217479070001,3.154111818166937
"Cn1c(SCc2cc(-c3ccc(Cl)cc3Cl)no2)nnc1-c1cccnc1
",5.1312,0.402279897446,2.4556484470451228
"Cc1ccc(C)c(OCCCOc2ccc(C=O)cc2)c1
",3.96384,0.55031989874,1.8377720819706305
"CCSC[C@@H](C)N(C)C(=O)[C@H]1C[C@@H]1c1ccc(C)s1
",3.76002,0.773241346099,3.9193550853632337
"CC[C@@H](CSC)[NH+](C)Cc1nnc(C(C)(C)C)o1
",1.5234,0.860672468386,4.793270817142217
"O=C([O-])C[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)CCO1
",-0.5057,0.775487639252,3.1134389990438365
"Cc1ccc(OCCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c(C)c1
",3.06624,0.8854140839040001,2.153941818230784
"CN1CCc2cc(CNC(=O)CCc3nnc(CC4=c5ccccc5=[NH+]C4)o3)ccc21
",-0.5819,0.560611635438,3.3781990544054405
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N2CCOCC2)nc1
",2.0873,0.646680595566,2.065417015451187
"Cc1ccnc(Oc2ccc(O[C@@H](C)C(N)=O)cc2)n1
",1.82992,0.903596513844,2.5905051300470614
"CCc1cccc(C(=O)N2CCO[C@H](c3ccccc3Cl)C2)c1O
",3.8217,0.8911101382150001,2.6786202640496484
"CCC[NH+](C)C[C@@H]1CCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1
",0.5571,0.759978064384,4.774303842152425
"O=C(c1ccc([C@@H]2CCC[NH2+]2)s1)N1CCC[NH+](Cc2ccncc2)CC1
",0.4724,0.836831389705,5.025047930064512
"Cc1cc(C)c2nc(N)c(-c3ccccc3)cc2c1
",4.10084,0.6773549036959999,1.9834848409604149
"Cc1cccc(/C=N\Nc2nnc(-c3ccccc3)c([O-])n2)c1
",2.36662,0.590906051319,2.6236979819290567
"CCC[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCCN(C(=O)CC)CC1
",0.2069,0.754620169426,4.448220612473317
"O=C(NCc1ccccc1Cl)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2
",2.3148,0.865054045561,3.0775132256636852
"Cc1ccc2c(c1)OCCC[C@@H]2[NH2+]CCCC(=O)N1Cc2ccccc2C1
",3.09472,0.8175673894300001,3.55443214862885
"COCCn1ccc2ccc(NC(=O)NC[C@](C)(O)C(C)C)cc21
",2.8162,0.724346105572,3.017870839944342
"COc1ccc([C@@H](CO)N(C)CN2CCCCC2=O)cc1
",1.6304,0.873058955176,2.8305268738808635
"CCc1nn(C)cc1CNC(=O)N1CC[C@H](c2cc(OC)cc(OC)c2)C1
",2.6988,0.8427656237540001,2.974806158263453
"CCn1cnnc1CNC(=O)N1CCN(c2cccs2)CC1
",1.3913,0.934173445721,2.6146517225713737
"COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(OCc4ccccc4)cc3)nc12
",5.0444,0.308807589828,2.1210025800068912
"CC(C)(C)Oc1ccccc1NC(=O)C(=O)N[C@H]1CCCC1(C)C
",3.4973,0.8139399553300001,2.937241200353164
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC[C@H](C(=O)OCC)C4)[C@H]3C[C@@H]12
",2.1586,0.592392103362,5.2822801459309625
"CC(C)[C@H](NC(=O)N[C@H]1CCCNC1=O)c1ccccn1
",1.3565,0.791109579914,3.189615944437752
"CC1(C)CCC[C@H]([NH2+]CC2C(C)(C)C2(C)C)C1
",3.2008,0.765809629678,4.4493577646480285
"C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)c(Cl)c1
",1.2924,0.7433560118829999,2.942322351945053
"O=C(NCc1ccccc1)C(=O)Nc1ccc(Br)cc1
",2.704,0.8449814588779999,1.5732348237315181
"O=C(OC[C@H]1CCCCO1)c1ccc(Br)c(F)c1
",3.3141,0.788261528596,2.5106994923863866
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
",3.0238,0.595623466684,2.7161088380033065
"CC(C)Sc1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)s1
",1.7762,0.699878694025,3.2027725819522708
"O=C(Nc1nc2c(Br)cccc2s1)c1ccc(F)cc1
",4.4502,0.7092239156029999,1.9036672123954848
"COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O
",3.6518,0.550166524779,3.246324490171886
"CC(C)(C)Oc1ccccc1CNC(=O)c1cccc(-n2cnnn2)c1
",2.7696,0.7598721771889999,2.2130525663867355
"COCCOc1cccc(CN2CCc3nc([C@H]4CCC[NH2+]4)ncc3C2)c1
",1.4584,0.756343813265,3.6834628789112256
"C/C=C/C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
",3.09168,0.8140857865209999,2.3368125413765317
"O=C(CN1CC[NH+](CCc2ccccc2)CC1)Nc1cccc(Cl)c1Cl
",2.3751,0.791500967343,3.0334768740790463
"Cc1cccc(C)c1C(=O)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1
",3.14224,0.814096362518,2.4650649967933433
"O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1
",1.7067900000000005,0.585709416611,2.637063975646557
"C=CCNC(=O)c1ccccc1Cc1ccccc1
",3.1932,0.800349198883,1.7567029295385022
"Nc1ccc(-c2ccccc2CO)cn1
",1.8231,0.782313547122,1.9161714014515017
"Cc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cccc(OC(F)(F)F)c1
",3.67082,0.8976952570379999,3.4514254942218354
"O=C([O-])CC[C@@H]1CCC[NH+](Cc2cccc(C3CC3)c2)C1
",0.889,0.857222122324,4.600628434659393
"O=C1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CCN1
",1.3376,0.825750192895,2.160772731068791
"O=C(NCc1cccs1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F
",5.3589,0.499906423144,3.9475752410709983
"Cc1ccc(-c2cnc(CCC(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)o2)cc1C
",4.17194,0.588496079786,2.6788853520356763
"CCCOc1ccc([C@@H]2[C@@H]3CN(C(C)=O)CC=C3[C@H](C#N)C(=N)C2(C#N)C#N)cc1OC
",3.17901,0.7014307564200001,4.015420856262627
"CC1=C(C(=O)Nc2cc(C(=O)NCCC(C)C)ccc2C)SCCO1
",3.70432,0.7869887864499999,2.4685060856749694
"O=C([O-])c1ccccc1[C@@H]1SCC(=O)N1NC(=S)Nc1ccccc1
",1.5257,0.794893641293,3.249004577951906
"CCOC1CCN(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)CC1
",3.25874,0.835148167937,2.2469231646352235
"CCc1cc([C@H]2CCCN2C(=O)NC[C@H]2CCCO2)on1
",2.2625,0.926317275817,3.2598420286064314
"CC[C@]1(C)CC2=C3C([O-])=NC(=S)N=C3S[C@@H]2CO1
",1.4432,0.6894498710870001,5.18447347098837
"O=C(NCCNC(=O)C(F)(F)F)c1ccc2c(c1)CCCO2
",1.4199,0.8342467212729999,2.2288406333532147
"Cc1ccc(NC(=O)[C@H](C)Sc2ncn[nH]2)c(C)c1
",2.54084,0.840360942746,2.5875264701768224
"Cc1ccc(F)cc1NC(=O)C[NH+]1CCC(c2nc(-c3cccs3)no2)CC1
",2.64662,0.6870860712119999,3.375315236970355
"CNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2cc(F)ccc2F)CC1
",0.3327,0.7638085859720001,3.8058802065305546
"COc1ccccc1CNC(=O)[C@H](C)[S@@](=O)Cc1ccc(F)c(F)c1
",2.927,0.811474777388,2.990405080504201
"O=[N+]([O-])c1ccc(-c2nc(C[S@](=O)Cc3ccccc3)co2)cc1
",3.6987,0.489475885037,2.860292396648507
"Cc1cscc1[C@@H](O)Cc1ccc(Br)cc1F
",4.23422,0.8622644606209999,3.0490478851658063
"CCOC(=O)C1CC[NH+](Cc2cnc(Oc3ccc(Cl)cc3C)s2)CC1
",3.25522,0.7502175462630001,3.56856109029526
"O=C(NNC(=S)Nc1cccc(Br)c1)c1ccc(F)cc1F
",3.3587,0.537212741152,2.008632310528496
"O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCc1cccs1
",4.7822,0.598116851121,2.2362104798516533
"O=C(NCC1(c2ccccc2)CCCC1)Nc1cc(C(F)(F)F)c[nH]c1=O
",4.0272,0.72351483261,2.5405893221619085
"CCC1(CC)CCN(C(=O)c2cc(Br)ccc2F)C1
",4.2405,0.7799070666879999,2.3877489435245174
"CC1(C)CCCC[C@@]1(CC(=O)[O-])[NH+]1CCCCCC1
",0.9243,0.838710831574,4.847417326490318
"CC[C@H](C(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1)c1ccccc1
",4.1251,0.617357590099,2.6682869179811557
"Cc1oc(C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)cc1S(N)(=O)=O
",2.17472,0.880571795573,3.1594768948933663
"CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2
",4.1102,0.721748940829,3.070984231580802
"Cc1nn(CCO)c(C)c1CN1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1
",1.57744,0.844256951957,3.297076693225009
"CC[C@@H](NC(=O)[C@@H]1Cc2cc(C)c(C)cc2O1)c1nc2ccccc2[nH]1
",3.75074,0.7317800983849999,3.1467468608634417
"COc1ccc(CNC(=O)Cn2c(N3CCCCC3)nc3ccsc3c2=O)cc1
",2.7733,0.669872839549,2.2877473391036425
"CCCn1c(-c2nc(C(=O)NCC(C)C)cs2)cc2ccccc21
",4.5606,0.682779213143,2.299593211229837
"CCS(=O)(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1
",3.1325,0.862317345265,2.1462245305896257
"CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)N(C)c1ccccc1)C2=O
",2.0818,0.6045495379020001,3.3624477941291726
"CC(C)C[C@H]1COCCN1C(=O)N[C@H]1CCN(c2ccccc2)C1=O
",2.2484,0.912449749432,3.176450329927161
"CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(F)cc4F)C3=O)sc2c1
",4.3974,0.548556407002,2.9121649485907835
"COc1ccc(C[NH2+]Cc2c(C)nn(-c3ccc(F)cc3)c2C)cc1F
",3.03954,0.7278046635809999,2.901901565332997
"C=CCNS(=O)(=O)c1cc(C(=O)N2C[C@H](C)CC[C@H]2C)ccc1F
",2.5506,0.8249842375599999,3.128962115258662
"CCC(=O)Nc1nc2ccc(NC(=O)N[C@@H](C)CC)cc2s1
",3.5648,0.768281735585,2.5138814091906028
"C[NH2+][C@H]([C@@H]1CN(C)CCO1)[C@@H]1CCO[C@]2(CCSC2)C1
",0.1811,0.827550559919,5.666557705205761
"O=c1/c(=C\C2=Cc3ccccc3O[C@H]2c2ccccc2)sc2nc([C@@H]3COc4ccccc4O3)nn12
",4.3802,0.35569856205300004,3.6925885520154713
"O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12
",2.9893,0.558274494586,1.7752203046752566
"CN(CCOc1ccc(CC#N)cc1)Cc1ccc(Cl)nc1
",3.3118800000000004,0.722500387935,2.1983761044395043
"Clc1nc(Cl)c(/C=C/CBr)s1
",3.858,0.7216797943719999,3.5827326439895373
"COc1ccccc1CN(C1CC1)S(=O)(=O)c1cccc(-n2cnnn2)c1
",2.0242,0.6210815481759999,2.3647575302695887
"Cc1ccc([C@H](C)[NH2+]Cc2cn[nH]c2)cc1F
",1.68182,0.837072509183,3.902510998913762
"CO[C@H](C(=O)Nc1ccnc2ccnn12)c1ccccc1
",2.0555,0.7985324476019999,2.7585053294347563
"C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CC(=O)N(CC(F)(F)F)C1
",0.6908,0.8476413115729999,3.810901424409641
"O=C(CCCc1cccs1)Nc1cccc(C(=O)Nc2nccs2)c1
",4.4183,0.618123432915,2.0757209938162635
"O=C(CCc1cc2ccccc2[nH]1)N/N=C\c1ccncc1
",2.6458,0.558425201644,2.2785638305595377
"CC1=CCC2(COC(C)OC2)[C@@H](C)C1
",2.7418,0.55167667929,4.494601520430264
"NC(=O)NN(CC(=O)[O-])CC(=O)[O-]
",-4.6285,0.391609852817,4.267594994764071
"O=C(Nc1cccc(F)c1)[C@@H]1CSCN1C(=O)CCCc1ccccn1
",3.0836,0.834958146779,2.7376334834599434
"CCCNC(=O)[C@H](C)NC(=O)c1ccc(-n2cccc2)cc1
",2.1218,0.861239193433,2.398686974011824
"CN(C(=O)/C=C/c1cnn(C)c1)[C@H]1CCC[NH+](CCc2ccccc2)C1
",1.1817,0.802627395096,4.172058919075502
"COc1ccc2c(c1)CCCN2C(=O)C[NH+]1CCCN(C(=O)C(C)(C)C)CC1
",1.1377,0.855714141125,3.8064869469429685
"CCN(Cc1nccn1Cc1ccc(F)cc1)C(C)=O
",2.4389,0.840082570336,2.13163914703979
"O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1c2ccccc2C[C@H]1O
",3.7732,0.7579374988099999,2.758701670173288
"COC(=O)c1cc(CNC(=O)NCCn2c(C)nc3ccccc32)oc1C
",2.53214,0.648815711453,2.3420318322833658
"C[C@H]1C[C@@H]1NC(=O)NCCCC[NH+]1CCCC1
",0.1529,0.583518639704,4.6586027422216265
"CNC(=O)c1ccnc(OC(C)(C)C)c1
",1.6185,0.810011311705,2.2418992726500697
"CCOc1ccc([C@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
",2.75584,0.752534744896,3.7373238643154685
"COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
",5.1198,0.5119634165370001,2.1608294894636604
"CCn1cc(C[NH+]2CC[C@]3(CCCN(CC4CC4)C3=O)C2)cc1C#N
",1.18708,0.885343504156,5.171110280586499
"O=C(NC[C@@H]1CCC[NH+]2CCCC[C@H]12)C(=O)Nc1ccc(C(F)(F)F)nc1
",1.0025,0.6895509253309999,4.481456800033014
"N#Cc1cccc(S(=O)(=O)NCC2(c3ccc(F)cc3F)CC2)c1
",2.84658,0.8967102839450001,2.410769866927083
"COc1ccc(F)c(NC(=O)c2ccc(-n3ccnc3)cc2)c1
",3.2723,0.790873533204,1.9099355771696371
"Cc1ccc(C[NH2+]Cc2cccnc2Oc2ccccc2)o1
",3.03892,0.7516816371289999,2.947588682630544
"COc1ccccc1CNC(=O)Cn1nc(-c2ccco2)ccc1=O
",1.8283,0.745318002331,2.1208993130997182
"COC(=O)c1c(NC(=O)c2ccc(F)nc2)sc(C)c1C
",2.93794,0.6926822267270001,2.1933278309584843
"Cc1ccc(C(=O)N[C@@H]2N=C3[C@H](CC[C@@H]3C(=O)NCCc3c[nH]c4ccccc34)S2)cc1
",3.81502,0.521567409357,3.844327685723488
"CC1=CC(C)=N[C@H]1C(=O)N1CCC(CC(=O)N2CCC3(CC2)OCCO3)CC1
",1.77,0.7429747862289999,4.036615609578302
"C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
",2.52668,0.5997276248110001,2.9782111357056054
"Cc1ccc(SCC(=O)N[C@H](C)C(=O)N(C)C)cc1C
",1.98844,0.849405297255,2.510993031767981
"N#Cc1cc(NC(=O)NCC(=O)NCc2ccccc2)ccc1F
",2.13528,0.788354373274,1.9287789578361745
"C[C@H](Cn1cccn1)OC(=O)Cc1ccccc1F
",2.1966,0.778099938628,2.7208161170079794
"CCOc1cc(/C=C2\SC(Nc3cccnc3)=NC2=O)ccc1O
",3.2683,0.816784646932,2.384910395963262
"CCn1cc(C(=O)NCCn2cnc(-c3ccccc3)cc2=O)c(=O)c2ccc(C)nc21
",2.37852,0.507715005768,2.496263855667282
"O=C(NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccccn1
",4.6347,0.421872936876,2.2050517515710824
"O=C([O-])c1cn(C2CN(C(=O)Nc3ccsc3)C2)nn1
",-0.2081,0.8707483265479999,3.1361157953914374
"CCC[C@@H](Oc1cccc(N)c1)C(=O)c1cc(C)c(C)cc1C
",4.62446,0.5974354242350001,2.7250670197173665
"CCn1cc(CN2CC[C@@H](NS(C)(=O)=O)C2)cn1
",0.0265,0.843969065142,2.8372634199881954
"C[C@@H]([NH2+]CCCNC(=O)c1ccc(F)cc1)c1ccc2ccccc2n1
",2.8184,0.638311254938,3.17170856038302
"CC[C@H](CNC(=O)CNC(N)=O)[NH+]1CCc2ccccc2C1
",-0.8093,0.579513879178,4.215252290520681
"Cc1nc2cc(NC(=O)C(=O)NC[C@H]3C[C@@H]3c3ccccc3)ccc2n1C
",2.74012,0.6972706632619999,3.0111236232180936
"O=C(c1ccc(-n2ccnn2)cc1)N(C1CC1)[C@H]1CCS(=O)(=O)C1
",1.0590000000000002,0.8374486532879999,3.0499293138234047
"O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
",2.7591,0.596928219088,1.966309038374444
"C[NH+](C)C(C)(C)CNC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
",0.0157,0.7740459503899999,2.8732927614029897
"Cc1cccc(OCCN(C)C(=O)C[C@@H]2CCS(=O)(=O)C2)c1
",1.6570200000000002,0.804410536353,2.7324804003633663
"Cn1ccc(NC(=O)c2cc3ccc(F)cc3n2C)n1
",2.3032,0.7791781801600001,2.313184476710118
"CC1(C2CCN(C(=O)Nc3nncc(-c4ccccc4)n3)CC2)OCCO1
",2.5455,0.892611365942,2.7909031770278965
"O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2cc(Cl)ccc2O1
",2.6886,0.935209462064,2.5986201114018015
"Cc1ccc(C)c(NS(=O)(=O)c2c(C(=O)N3CCC(C)CC3)c(C)n(C)c2C)c1
",3.931680000000001,0.7916497487790001,2.41344657832596
"Cc1ccccc1OC(=O)C1CCN(C(=O)c2cccs2)CC1
",3.51432,0.624681290036,2.001534178568239
"COC(=O)[C@H]1CN(C(=O)c2ccccc2[N+](=O)[O-])C[C@H]1C
",1.4759,0.482615947768,2.9448050338496774
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",1.32904,0.643503231416,2.586106391225368
"C[C@@H]1C[C@H](NCC2(c3ccccc3Cl)CCOCC2)C[NH+]1C
",1.6533,0.888286254237,4.422982246278222
"O=C(Nc1ccccc1-c1ncc[nH]1)[C@@H]1COc2ccc(F)cc2C1
",3.4056,0.7541686046870001,2.8139806506154965
"CN(CC(=O)[O-])C(=O)c1ccccn1
",-1.0965,0.6426480543199999,2.6183332172710863
"C/C=C/c1ccc(OCC(=O)NC(C)C)c(OC)c1
",2.6317,0.855132014941,1.9746010145304356
"O=C(c1ccc2c(c1)OCO2)N1CCC[C@@H]1Cn1nnc(-c2ccccn2)n1
",1.7686,0.6876266439190001,2.9767988454244687
"CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccccc2Cl)c1
",2.6409,0.8194492388950001,1.878597139654353
"Cc1noc(C)c1[C@H](C)NS(=O)(=O)C[C@H]1CCC[NH2+]C1
",0.24524,0.8352853255310001,4.572749141087193
"COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCN(C(C)=O)CC1
",3.3987,0.8011896221160001,2.128518674388628
"C[C@@H]([NH3+])c1nnc(-c2c(F)cc(Br)cc2F)o1
",2.0802,0.927430352106,3.6125044353686113
"CN(c1ccc(/C(N)=N/O)cc1Cl)C1CCC(C)(C)CC1
",3.8395,0.373703654567,2.699859005047553
"CC(C)CS(=O)(=O)N[C@H](C)CCCO
",0.7228,0.6796804973780001,2.920622118149959
"Cc1csc(=O)n1CCCC(=O)Nc1cc(Cl)ccc1N
",2.87272,0.823342020752,2.242085264994504
"O=C(Cc1ccc(F)c(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1
",2.7672,0.6153334028149999,3.5171460611065086
"O=C(NCc1ccc(F)c(Cl)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.9196,0.843045205058,2.66012965404356
"Cc1cc(C)cc(CN2CCN(C(=O)c3c4c(nn3C)CCCC4)CC2=O)c1
",2.4003400000000004,0.8218511533059999,2.6390351980219613
"O=S(=O)(/N=C(\[O-])c1ccccc1Cn1cncn1)C1CCCCC1
",1.0958,0.603171847141,3.112724442786005
"CC[C@H](NC(=O)Nc1ccccc1S(C)(=O)=O)c1ccc(Cl)cc1
",4.0163,0.808849284433,2.417979930853434
"CCc1ccc([C@H](C)CC(=O)N[C@H](CO)c2ccco2)cc1
",3.1854,0.8132970897699999,2.9586512979648507
"COCC[C@@]1(C(=O)[O-])CCCN(c2cc(OC)nc(N)n2)C1
",-0.5596,0.773987409561,3.5566715731250307
"C[NH+](C)CCNC(=O)C[C@@H]1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
",0.0189,0.5682340559269999,3.775830844222948
"CC[C@H](CC1CC1)Nc1nc2ccc(N)cc2o1
",3.4006,0.7765364880869999,3.0096279991737163
"C[C@H](NC(=O)NC1CC1)c1ccccc1Br
",2.9717,0.8708164844349999,2.3305924553586017
"ClCc1ccc(OC[C@@H]2C[C@H]3CC[C@@H]2C3)cn1
",3.6354,0.7427830252159999,4.1337119994449605
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c1
",3.8072,0.803869588672,1.875028110442816
"CCn1nc(C)c(NC(=O)NCCOC2CCCCCC2)c1C
",3.3807400000000003,0.610898367641,2.3114342108436574
"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1
",1.40252,0.7546657124889999,2.7372613199763
"Cc1cc(Cl)ccc1O[C@H](C)c1n[nH]c(-c2ccc(O)cc2)n1
",4.27912,0.718477712207,2.8590783468517724
"NC(=O)Cn1cc[nH+]c1C1CCN(c2ccc3ccccc3n2)CC1
",1.7197,0.7939265711040001,3.176382110781489
"O=C(Nc1ccccc1)c1ccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)nn1
",4.2619,0.816059073652,3.0271142205308017
"C[C@H]1CC(C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1
",3.3537800000000004,0.8919587190270001,3.2390304686986866
"O=C(Cn1nnc(-c2cccs2)n1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1
",1.75,0.751730464592,3.1640343582011674
"C[C@H]1[NH+]=c2ccccc2=C1CCN1C(=O)OC(C)(C)[C@]1(C)O
",-0.731,0.808289317576,4.620825863721675
"COc1ccccc1-c1csc(NC(=O)CN2CCO[C@H](C)C2)n1
",2.4779,0.899432890166,2.564905774574928
"CCCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1
",1.8129,0.8391525066300001,2.5345841390278667
"CCOc1ccc(SCC(=O)NC(C)(C)CC)cc1
",3.4822,0.7604729171439999,1.9865166950038076
"c1ccc(CCN(Cc2c[nH]nc2-c2cccnc2)[C@@H]2CCOC2)cc1
",3.3053,0.6992373043979999,3.2051142171877527
"CN(Cc1nccn1C(F)F)Cn1nc(-c2cccs2)n(C2CC2)c1=S
",4.15859,0.540958559186,3.0449797528988554
"Cc1ccc(S(=O)(=O)N2CCNC[C@H]2C#N)cc1
",0.4811,0.861153151303,2.869951419988197
"Cc1c(C)c2cc(Cl)c(OCC(=O)NCc3ccccn3)cc2oc1=O
",3.15344,0.685988642402,2.295593662277149
"Cc1nccn1-c1cncc(NCCN2c3ccccc3C[C@@H]2C)n1
",2.83382,0.7719903762360001,3.1083081532498467
"CCc1ccc(C2=C[C@@H](C(=O)N3CCN(c4ccc(C)cc4C)CC3)N=N2)cc1
",4.38994,0.746721250048,3.1157375939234395
"CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)c1c[nH]c2ccccc12
",3.3607,0.741366097466,3.1328646181184494
"CC[C@@H](Oc1ccccc1/C=C1/SC([N-]c2ccc(F)cc2)=NC1=O)C(=O)[O-]
",3.4087,0.681444964862,4.047027266020192
"CNc1cc(S(=O)(=O)N(C)C[C@@H]2CCC[NH+]2C)ccn1
",-0.5791,0.794923803748,4.435878651576704
"O=S(=O)(c1ccccc1)N(Cc1cc(-c2ccccc2)on1)c1ccncc1
",4.1321,0.474994325288,2.2298150493530944
"CCC[NH2+][C@@H](C)c1ccccc1N1CCCC[C@@H]1C
",3.0998,0.8522757814990001,3.829465552623537
"CCc1nn(C)cc1C(=O)N[C@H](c1nc(-c2cccnc2)no1)C(C)C
",2.5546,0.7287989340790001,3.124369230562156
"COc1cc(OC)c(NC(=O)N[C@@H](C)c2c(C)noc2C)cc1Cl
",3.84474,0.825519117245,2.8135567033117432
"COc1cccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c1OCc1ccc(F)cc1Cl
",5.40508,0.429476452533,2.4112124569180478
"C=CCNc1nnc(S[C@H]2CCN(CC(F)(F)F)C2=O)s1
",2.3913,0.807689127141,3.5441021290173107
"O=C(NCC1CCCCC1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
",2.454,0.7605923606280001,2.524646406536865
"O=C(NC[C@H](O)C[NH+]1CCc2ccccc2C1)Nc1ccc(OC(F)F)c2ncccc12
",1.9598,0.452207570131,4.024355386054601
"CC1(C)CCC[NH+](C[C@@H](CS)c2ccccc2)CC1
",2.795,0.77598320794,4.4309091423671285
"CCN(CCNC(=O)Cn1cc(Br)ccc1=O)c1cccc(C)c1
",2.56192,0.786595823019,2.2566610473884112
"O=Cc1ccccc1OCC(=O)NCC[NH+]1CCc2sccc2C1
",0.6968,0.739130333409,3.854699830953333
"C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(F)cc1F
",4.3957,0.578409212072,2.4045613483285404
"O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCC[C@@H]1O
",2.2098,0.510007627679,2.948597418393988
"Cc1ccc(C)c(SCC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c1
",3.5821400000000003,0.7064689345749999,2.8085831532498466
"N#CCSc1nnc(N2CCCC2)n1C1CC1
",1.82888,0.767059504459,2.5481130496584523
"Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCOCC2)C(C)C)cc1
",1.18992,0.766529350247,3.185076191565072
"COC(=O)c1n[nH]c2cc(C)ccc12
",1.65792,0.7013143134100001,2.0324273312542687
"C[C@H]1CCC[NH+]([C@@H]2CCC[C@H](O)C2)C1
",0.6047,0.6455164192189999,5.353736745542009
"CC(C)c1nnc(NC(=O)c2cccc([C@]3(C)NC(=O)NC3=O)c2)s1
",1.9684,0.726393704204,2.9722084876980084
"CO[C@@H](C)c1noc(CN2CC[NH+]([C@H](C)c3ccccc3F)CC2)n1
",1.3778,0.8629884903,4.323738737294439
"CO[C@H](C)c1nc(C)c(C(=O)NCc2csc(=O)[nH]2)s1
",1.83872,0.887830252376,3.538093551625481
"Cc1ncsc1-c1nc2ccccc2n1CC(=O)N1CCO[C@@H](C)C1
",2.71552,0.720506115782,3.0174158455575384
"Cc1cc(NC(=O)NCc2cccc(CN3CCOCC3)c2)c2ncccc2c1
",3.69712,0.6779032808869999,2.1841239260461123
"CC[C@H](NC(=O)N[C@H](CS(C)(=O)=O)c1ccccc1)c1ccc(C)cc1
",3.53122,0.760229886068,2.8583069959985785
"Cc1ccc(Br)cc1C(=O)N1CCO[C@H](CC(=O)[O-])C1
",0.73852,0.827012523442,3.0611439012758304
"COc1cccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1
",3.4255,0.77143109281,2.006571915883976
"CC[C@@H](C)S(=O)(=O)CCCC(=O)Nc1cc(Cl)ccc1N
",2.8542,0.7456857824809999,2.7405497133295498
"N#CC1(C#N)[C@H]2[C@]1(C#N)C(=[NH2+])N(N)[C@]2(O)c1ccc(Br)cc1
",-0.88556,0.5821372581009999,4.8520760440059165
"COCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)N1CCOCC1
",2.0455400000000004,0.874450075699,2.5298184719594783
"CCOC(=O)[C@@H]1CCCN(c2c(N3CCC(C)CC3)c(=O)c2=O)C1
",1.2984,0.617622798008,2.9557638886866453
"C[C@@H](NS(=O)(=O)c1cccs1)C(=O)NN=C(c1ccccc1)c1ccccc1
",2.9837,0.4564528713600001,2.695542923274329
"Cc1cc(N/C=C\c2nnnn2-c2ccc(F)cc2)on1
",2.18062,0.793769903986,2.8386284880235952
"COc1ccc(Cl)cc1CN(C)C(=O)CCC(=O)NC1CCCC1
",3.1460000000000004,0.808491896587,2.0438807948051743
"CC[NH2+][C@]1(CO)CC[C@H]([NH+](C)C2CCC(C)(C)CC2)C1
",0.3368,0.6845253250409999,5.836183755411973
"Fc1cc(F)cc(C[NH+]2CC[C@@H](Oc3cccnc3)C2)c1
",1.596,0.934120156619,4.188912142099495
"Cc1ccc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
",5.89372,0.67394384881,2.035148887906104
"CC[NH+]1CCN(C(=O)c2[nH]c3ccc(Br)cc3c2C)CC1
",1.59942,0.8554490193690001,3.563043098919784
"C[C@H]1CCCN(c2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2N)C1
",4.7109,0.7649532318800001,2.86463832961379
"Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1
",2.98884,0.6851477577339999,3.4732749718164424
"COc1ccc2c(c1)c(C(=O)Nc1nc[nH]n1)cn2C
",1.5573,0.763599999104,2.7675530423550008
"Cc1cccc(NC(=O)C(=O)NC[C@@H](C)[NH+]2CCc3ccccc3C2)c1C
",1.38784,0.723916937933,3.829130897522736
"CN(CCS(C)(=O)=O)[C@H]1CCCCC[C@@H]1C#N
",1.43528,0.723098201678,3.4152297907166105
"CCOc1ccc(N)c(SCc2noc(C3CC3)n2)c1
",3.2202,0.640356397097,2.461171665836781
"CNC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1
",1.33564,0.8594368445020001,2.5904472394975877
"CC(C)S(=O)(=O)c1cccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)c1
",3.0712,0.470786696521,2.5809528887922166
"CCC(=O)Nc1ccc([C@@H](C)NC(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)cc1
",4.3966400000000005,0.567451070875,2.5769992611049397
"N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)cc1Cl
",4.59388,0.516244432163,2.352134527524978
"CN[C@@]1(C(N)=O)CC[C@@H]([NH+](C)CCc2ccncc2)C1
",-0.8652,0.663311271826,4.682302431735648
"C[NH+](C)CCCNC(=O)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1
",-0.7799,0.631505377013,3.8751873799260985
"Cc1cc([C@@H](C)[NH2+]Cc2cccc(C3CC3)c2)c(C)s1
",4.06694,0.8217442847149999,3.6593565036734335
"C#Cc1cccc(NC(=O)NCCCCCC)c1
",3.3697,0.573188258983,1.963520403367481
"COCCc1ccc(OS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",3.522,0.7337837209010001,2.098266917702393
"Cc1csc(CS(=O)(=O)[C@@H](C)C(=O)Nc2cccc(Cl)c2)n1
",3.04692,0.880604801785,2.7963971973368853
"O=C(COc1ccc(Cl)cc1)NNC(=S)Nc1cccc(Cl)c1
",3.39,0.557814435607,1.8581153942756077
"Cc1ccccc1COC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1
",4.80796,0.6037716229919999,1.9724033240887309
"CN(C(=O)Cc1ccc(Br)s1)[C@H]1CCc2ccccc21
",4.199,0.7804466873039999,2.7832164371609998
"COC[C@@H]1CN(CCC(=O)N2CCC[C@H]2C)CCO1
",0.7346,0.751198755041,3.067562988520973
"CCc1nc(-c2cc(NC(=O)c3cccc(Cl)c3)c(C)s2)no1
",4.57462,0.716861450381,2.315611488950166
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(Br)cccc3s2)cc1
",4.15902,0.584941035289,2.700136516263619
"C[NH+](Cn1c(=O)oc2ccccc21)[C@H]1CCc2ccccc21
",1.7542,0.805473596047,3.853673940644751
"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1
",2.49762,0.940582344711,1.581124895648296
"COC(=O)Nc1ccc(CNC(=O)NC[C@@H]2CC=CCC2)cc1
",3.0204,0.722478133878,2.6507001865505355
"C[NH+](C)Cc1cccc(CNC(=O)C(=O)Nc2ccccc2F)c1
",0.7251,0.719965793027,2.7214351002012687
"CC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1I
",4.26462,0.414930671374,2.4536540933195
"COc1ccc(CN2CCN(C(=O)c3ccccc3C)CCC2=O)cc1
",2.87832,0.8434749404699999,1.8782488241829969
"Cc1nc(-c2cccc(CNC(=O)[C@H]3Cc4cc(C)c(C)cc4O3)c2)n[nH]1
",3.01686,0.739612195615,2.902741919870268
"C[NH2+][C@H](c1ccc(C(F)(F)F)cc1)[C@H](C)c1ccccn1
",3.1384,0.909908935575,3.660010981078492
"Cc1ccc(N2CCCN(Cc3ccc(C(=O)N(C)C)[nH]3)CC2)nn1
",1.52722,0.921104192224,2.614551777888451
"COc1ccc(Br)c(C(=O)Nc2cc(Cl)ccc2N(C)C)c1
",4.4294,0.812537946674,1.967121049494448
"O=C(NCC1(O)CCSCC1)Nc1ccn(-c2ncccc2Cl)n1
",2.3003,0.772022961289,2.924085646799384
"CC(=O)c1c[nH]c(C(=O)Nc2ccc(NC[C@@H]3CCCO3)c(F)c2)c1
",3.1996,0.691761717288,2.7923720752433456
"Cl/C=C(/Cl)CN1CCC[C@H](c2nncn2C2CC2)C1
",3.1114,0.8456488102240001,3.5569956041874646
"CC(C)(C)NC(=O)c1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21
",6.1946,0.505592638076,3.4191712300330788
"CC[C@@H]1[C@@H](C(=O)[O-])CCCN1C(=O)OCc1ccccc1
",1.5637,0.8512684829,3.213238890982732
"Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2=O)cc1
",2.67332,0.7552090593549999,2.4842797232098146
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",2.5494,0.6198804971,2.041827460339519
"C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.8948,0.593753440456,3.1802871805998145
"COc1ccc(C(=O)N2CCOCC2)cc1/N=C/c1ccccc1O
",2.6238,0.865996939215,2.2826435438689505
"CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1
",3.5975,0.51032821095,2.2810881441618385
"COc1ccccc1/C=C/C[NH+](C)CC(C)(C)S(C)(=O)=O
",1.0463,0.8296465099539999,3.8881609770658145
"CNC(=O)c1ccc(NC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)cc1Cl
",3.9584,0.7802818891809999,2.6040899639314703
"CN(C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C1CCOCC1
",2.0315,0.634811670296,2.473910179555629
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",3.2596,0.8829850417980001,3.410057338496962
"Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)n1
",3.59762,0.485432250051,2.7340629043810694
"CC[C@H](C)SC[C@@H]([NH3+])c1ccc(Cl)s1
",3.2162,0.84091002712,4.231880460648108
"Cc1ccccc1NCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O
",4.166919999999998,0.772890110572,2.2661222186522814
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",0.78704,0.872560232265,4.5706683019263545
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",2.6417200000000003,0.873537471092,2.4042801280034207
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",1.19704,0.919607541469,3.851978589541881
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",0.9796,0.585067760272,3.2660261892189664
"CN(C)C(=O)COc1cccc(NC(=O)/C=C/c2ccccc2)c1
",2.8055,0.826052019648,1.9014694555737304
"CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2
",1.1638,0.522935168363,4.333755299508551
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",4.42474,0.536137543124,2.173886804643189
"CCN(C(=O)CS(=O)(=O)c1ccc(COC)cc1)C1CCCCC1
",2.7879,0.75145697108,2.23677838378336
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",3.56512,0.7044199910789999,1.9621762361766424
"CCOC[C@@H](O)CN1CCN(C(=O)c2sc(CC)nc2C)CC1
",1.1691200000000002,0.8164656112180001,2.828696690047039
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",1.5543,0.8480878480840001,2.6469014453658577
"OCC[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCN1Cc1ccc(F)cc1
",3.2846,0.6348109191920001,2.9965241915356065
"CC(=O)N(C)c1cccc(NC(=O)NC[C@H]2CN(CC(C)C)CCO2)c1
",2.1476,0.8160435539319999,2.834619098844557
"Cn1cccc1[C@H]1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
",4.803,0.792400477308,2.6655833180850124
"Cc1cccc(CN(C(=O)Nc2cccnc2-n2cccn2)C2CC2)c1
",3.77222,0.741340975699,2.3286245663867384
"CC[C@H](C)NC(=S)NNC(=O)c1ccncc1
",0.989,0.5606874436770001,2.57155001282538
"O=C(c1ccccc1Oc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
",3.2554,0.7058121441130001,2.7266192310687916
"CCn1c([C@H](C)NC[C@@]2(O)CCc3ccccc32)nc2ccccc21
",3.5408,0.732018516771,3.203317204250021
"Cn1nccc1C(=O)Nc1ccc(Br)cc1Cl
",3.0883,0.914293696325,2.0721808207930934
"C[C@@H](CCO)CNC(=O)[C@H]1CCO[C@@H]1C
",0.5461,0.717430763243,3.6530567090478874
"Cc1ccc2[nH]cc(CCC(=O)N(CC(C)C)C3CC3)c2c1
",4.05592,0.8262367134180001,2.249428275219543
"O=C(NCc1ccc(-n2cncn2)cc1)Nc1ccccc1-n1cccn1
",2.7747,0.569973911206,2.2289434618380213
"O=C1COc2cc(C(=O)Nc3ccc(Br)cc3F)ccc2N1
",3.1714,0.8470507499879999,2.105640726913803
"O[C@H]1[C@H]([NH2+]Cc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
",1.5346,0.8551266367479999,5.178181132599977
"Cc1ccc(CN(CCCO)C(=O)[C@@H]2CCC[NH+]2C)s1
",0.44462,0.817241570983,4.384665279948331
"Cc1nc(-c2cccc(F)c2)[nH]c(=O)c1Cl
",2.53782,0.8284814513169999,2.2779229508728065
"O=C(OCCN1CCCC1=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",1.8435,0.75495142957,2.578772893023352
"CC(C)c1nc(CNC(=O)Cc2cccc(OCC#N)c2)cs1
",3.02778,0.8377309179719999,2.337722731553715
"CC(C)CCNC(=O)[C@H](C)[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.2129,0.662929758939,4.7929838816549335
"CC(C)CCNC(=O)CNc1ccc(F)cc1I
",3.0045,0.7544643936550001,2.161541956604159
"CCn1nccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
",4.7404199999999985,0.545071030043,2.176200566386738
"Cc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)n[nH]2)cc1
",2.77952,0.667845077525,2.382814707965325
"Cc1c([C@@H](N)c2nc3c(s2)CCC3)cnn1C
",1.72182,0.886946396102,3.3138734989137615
"C[C@@H](NC(=O)NCC1(c2ccccc2F)CC1)c1nnc2ccccn12
",2.9604,0.7337047449359999,2.955659587410046
"CCCC[C@H](CC)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1
",2.5113,0.770256074198,2.594060988031549
"CC[NH2+][C@H](C)CCc1cc(F)cc(Br)c1
",2.4926,0.8490468001279999,3.803293225370556
"C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O
",2.1734,0.652624295947,3.5873780318519937
"Cc1nn(C)c2ncc(NC(=O)NCc3ccc4c(c3)OCCCO4)cc12
",2.75972,0.7387453077349999,2.3735460801812174
"COc1cccc([C@@H](O)c2cc(C)cc(F)c2)c1OC
",3.23302,0.91676652555,2.535518726450656
"Clc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccncc3)[nH+]2)s1
",3.1792,0.764885303452,3.9538234155377614
"CCCCCNC(=O)c1ccc(Br)cc1
",3.3691,0.800860806289,1.4603155363863358
"COc1ccc(OCC(=O)N2CCCSC[C@H]2C[NH+](C)C)cc1
",0.5526,0.8381270743070001,3.479089944484908
"CCc1noc(CSc2ccncc2N)n1
",1.9015,0.821774193658,2.575328074010539
"Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)o1
",3.99602,0.648111421607,3.0111662562543535
"O=S(=O)(NC[C@H]1CCOc2ccccc21)c1c[nH]c2nccc(Cl)c12
",3.0609,0.722881034507,3.1989235378652316
"CN1CCC[NH+](C[C@H]2C[C@@H](CO)CN(C(=O)N3CCOCC3)C2)CC1
",-1.4106,0.690914886145,4.5707881472461285
"C[C@@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)ccc2N1C(=O)C1CC1
",3.1338,0.630939185458,2.792687063778617
"CCOC(=O)C1(C)CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
",3.147,0.787320105304,2.325373879730272
"CCCC1CCC(C[NH3+])([C@@](C)(O)c2ccccc2C)CC1
",3.42112,0.8398478131110001,3.6885700335265934
"CC[C@H]1CCCCN1C(=O)CSc1ccccn1
",2.9648,0.7763745572949999,2.564976780934943
"C[C@H]1CCN(C(=O)Nc2cnc(-c3ccccc3)s2)C[C@H]1O
",3.0447,0.8843601587700001,3.1736341054799158
"Cc1ccc(N2C(=O)c3cc(N4CC[NH+](Cc5ccccc5)CC4)c([N+](=O)[O-])cc3C2=O)cc1
",2.60892,0.360518715532,3.210719871170044
"C[C@@H]1CN(CCOC2CC[NH2+]CC2)C[C@@H](C)O1
",-0.162,0.769317277546,4.397307628406871
"CC(=O)c1ccc([C@@H]2C[C@H]2c2ccccc2)cc1
",4.1603,0.7028706361939999,2.437140713591921
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(CSCc2ccccc2)s1
",4.3521,0.558341159432,2.41973655300372
"O=[N+]([O-])c1cccnc1Oc1ccc2nccnc2c1
",2.7253,0.532777973209,2.2402171216513853
"OC[C@H](C[C@H]1Cc2cc(F)ccc2O1)c1cccc(Br)c1
",4.0579,0.867414469013,3.1205484346593932
"CCCC(=O)NC1CCN(C(=O)[C@@H]2CC[C@@H](C[NH3+])O2)CC1
",-0.3168,0.755183324992,3.6801030370062
"CC(C)Cn1cnnc1[C@@H]1CCCN1C(=O)CCOC1CCOCC1
",2.1833,0.756133781398,3.2174312301729246
"CN(C)c1ncccc1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.057,0.834982206908,4.051549700527754
"N#C[C@@H]1COCCN1CCc1ccccc1
",1.45348,0.7747249390009999,2.7727638212267727
"CO[C@H]1CCC[C@@H]([NH+]2CCCC[C@H]2CC(C)=O)C1
",1.3605,0.8299251953460001,5.083989278149478
"CN(C)C(=O)C1CC[NH+](C[C@@H](O)c2ccc(Cl)cc2)CC1
",0.7565,0.8765179464749999,3.9413124738448975
"Cc1cc(S(=O)(=O)N(CCO)c2ccc(C#N)cc2)ccc1[N+](=O)[O-]
",1.9625,0.622662744823,2.3356491999775475
"Cc1cc2c(=O)n(CC(=O)N(C)[C@@H](C)CC(C)C)cnc2s1
",2.65942,0.847349252127,3.0055161282364926
"CC(C)C[C@H](NC(=O)[C@H]1CCCCC[C@H]1[NH3+])C(=O)[O-]
",-0.542,0.682946512946,4.241208931517082
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)NCc2ccco2)C1
",1.4346,0.8892207351989999,3.1476350601681133
"O=C(/C=C/c1ccccc1)NC[C@@H](O)c1cccc(OC(F)F)c1
",3.151,0.754910178567,2.5607365536424087
"Cc1ccc(/C=C/C(=O)N[C@@H](CO)C(=O)[O-])o1
",-1.1717799999999998,0.662869098111,3.3192489169739616
"CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(-c4ccccc4)cn23)n(C)c1=O
",3.0114400000000003,0.42472524093,2.6344256607827354
"COc1cc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc(OC)c1OC
",2.3756,0.723822159429,3.119946541258601
"O=C(Nc1ccccc1F)c1ccn(COc2ccc(Cl)cc2)n1
",3.9644,0.7347998280679999,1.9573010314147647
"CCc1nnc(NC(=O)N(C)Cc2ccccc2)s1
",2.7644,0.928550305006,2.0232489435245182
"CCC[NH+]1CCN(Cc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)[nH]2)CC1
",1.1840000000000002,0.664229833028,4.76887228807878
"CCc1ccc(N2C[C@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)CC2=O)cc1
",1.6181,0.8564704031620001,2.9288106313453137
"N#CCCSc1ccccc1N
",2.27458,0.43946129812,2.2763868102766156
"CCOC[C@H]1CC[NH+]([C@@H](C)C(=O)Nc2nc(-c3ccc(C)cc3)cs2)C1
",2.38682,0.782795775209,4.162254966021711
"Cc1nc(C(=O)NC[C@@]2(C)CCCc3ccccc32)no1
",2.4020200000000003,0.940198229946,3.1602113067361444
"CNC(=O)c1ccc(N2CCC[C@@H]([C@H](C)[NH2+]C)C2)nn1
",-0.3657,0.816937187493,3.883100719508773
"CCc1ccccc1NC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.0006,0.668317122483,2.115208150385248
"COc1ccc([C@H](C)N[C@@H](C)c2ccccc2[N+](=O)[O-])c(OC)c1
",4.0238,0.590861825521,2.8070321636717885
"CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@]34CC[C@@]5(O)C[C@@H](OC(C)=O)CC[C@]5(C(=O)O3)[C@@H]4CC[C@]21C
",2.4836,0.499917753885,6.030737054349957
"CCOC(=O)[C@]1(C)NC(=O)NC1=O
",-0.8524,0.34972426081,3.3250061693444737
"CC(=O)NCCc1ccc([C@H](C)[NH2+][C@@H]2CCC[C@@H]2c2ccc(F)cc2)cc1
",3.465,0.75465369104,3.754007228551864
"O=C(c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1)N1CCCCC1
",5.5371,0.345191022899,2.288447389569413
"Cc1nn(C)c(C)c1NC(=O)CN1CCc2cc([N+](=O)[O-])ccc21
",1.94634,0.687199136376,2.3343223144795293
"COC(=O)[C@H](C)CN(C)S(=O)(=O)c1cccc(F)c1
",1.2553,0.774430176754,2.526573245213108
"Cc1c(NC(=O)[C@@H](C)S[C@H](C)C(C)C)c(=O)n(-c2ccccc2)n1C
",3.58912,0.834104363928,3.2414195865691937
"CCOc1cc(Br)ccc1NCc1c(C)nn(CC)c1C
",4.29314,0.8081984235709999,2.2194897742783226
"C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(CC(=O)N[C@@H]2CCCC[C@@H]2C)C(C)(C)C1
",2.7724,0.689523610615,3.675075357423229
"Cc1ccc([C@@H](O)CNC(=O)Nc2ccc(C)cc2F)cc1
",3.2976400000000003,0.797220152378,2.29535732344029
"CCc1cccc(N2C[C@H](C(=O)NNC(=O)Cc3ccccc3)CC2=O)c1
",1.992,0.799815565922,2.4802454163737644
"CCOC(=O)[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)C1
",3.5248,0.820104813676,2.816942653182277
"CCc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1
",4.04,0.803608607006,1.8016550666464999
"COc1cccc(CNC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)c1
",1.6444,0.7316941512720001,2.4056212198763376
"CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)n(C)c1
",2.0278,0.618319540106,2.275192769003457
"COc1ccc(C)cc1/C=C/C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
",4.06462,0.505672738882,2.3078844848708524
"CC(C)[C@@H]1CCC(=O)[C@@H](C[C@](C)(O)c2ccccc2)C1
",3.9256,0.8727826335590001,3.4469594197476385
"O=C([O-])CCc1nc2ccccc2n1C1CCCCC1
",2.224,0.8586428437720001,2.5057720288131886
"Cc1cc(C(=O)NC2CCN(c3ccc([N+](=O)[O-])c(C)n3)CC2)no1
",1.99344,0.668854303544,2.4889637636491706
"O=C(CNS(=O)(=O)Cc1ccccc1)Nc1cccc2cccnc12
",2.2929,0.711286291624,2.020433928484336
"Cc1noc(C)c1CC(=O)N[C@H](C)Cc1cccc(Cl)c1
",3.23474,0.9078478599,2.5385872749059044
"C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccccc3Cl)ccc21
",4.4588,0.723585431473,2.391597485491065
"C[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1Cl
",3.4871,0.753242164078,2.599959379509839
"CCC[C@H](CS)COc1ccc(Br)cc1[N+](=O)[O-]
",4.0822,0.447054799628,2.9436227355297966
"C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)C1
",1.9443,0.853711236401,3.063515380455005
"COCC[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(Cl)c2)CC1
",0.336,0.659556306815,3.3381952474289323
"COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccc(F)cc2)cc1OC
",2.1571,0.669582776328,3.1601276531080997
"CN(C)S(=O)(=O)c1cccc(COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1
",2.9242,0.683948183346,2.1164708123557134
"COc1cc(F)cc(CNC(=O)NCc2ccnc(OC3CCC3)c2)c1
",3.16,0.785378549014,2.2800773065114783
"C=CCNC(=O)CN1CCN(c2ccc(OC)cc2)CC1
",1.1194,0.8075601727089999,1.8775359281244768
"COc1cc(Br)cc(C)c1NC(=O)[C@H](C)c1cccs1
",4.56982,0.835034735384,2.7969391460310757
"Cc1cc(C)c([C@@H](C)[NH2+]CC(C)(C)C[C@H](C)O)cc1C
",3.03336,0.815182367,4.12982244393819
"CCC[C@](C)(CO)NC(=O)N[C@H]1CC[NH+](Cc2ccccn2)C[C@@H]1C
",0.7252,0.5959122705100001,4.763619813608932
"CCCc1cc2c(c(=O)n1C[C@H]1CCCO1)[C@@H](c1ccc(C(C)C)cc1)C(C#N)=C(N)O2
",4.32138,0.702147311498,3.5086511720077773
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)sc1Cl
",5.0724,0.7317221677719999,2.2327524280606816
"Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nn1C
",4.065,0.849286667217,3.085578062752109
"COC(=O)[C@@H]1CN(c2ccc(I)c(C)[nH+]2)C[C@@H]1C
",1.6590200000000002,0.599548042312,4.556972956074713
"O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(Cc2ccccc2)CC1
",2.9269,0.666708921647,2.2043682284233466
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)Nc1ccc(F)c(F)c1F
",3.9535,0.6919144697380001,2.2529209541633453
"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)[C@@H]1CC1(Cl)Cl
",2.6034,0.514761254461,3.1294701483620777
"C[S@](=O)c1ccc(CNC2CC[NH+](CCc3ccc(F)cc3)CC2)cc1
",1.9427,0.779966334684,3.802651944998404
"COc1ccccc1NC(=O)c1cccc(C)c1OC
",3.26452,0.912747347891,1.5987674437430854
"Cc1n[nH]c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc4c3=O)ccc12
",1.51322,0.525194804845,2.3095883252224962
"COc1cc(C)ccc1NC(=O)c1cc(S(N)(=O)=O)oc1C
",1.80474,0.8966856076629999,2.2587303976039674
"O=C([O-])c1cccc([C@@H]2CCC[NH+](Cc3cccc(OCCO)c3)C2)c1
",0.3837,0.7698185221960001,4.254087226767809
"Cc1cc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)on1
",2.14372,0.783736861298,3.494487503843608
"COc1ccc2c(c1)[C@](CCO)([C@H](C)[NH3+])CC2
",0.892,0.8279464906180001,3.9883735891938037
"Cc1cc(C)n(CCC(=O)Nc2ccc(Cl)cc2F)n1
",3.32124,0.923503643109,1.9752769142725557
"C/C(=N/N=c1\[nH]c([O-])c(C(=O)[O-])s1)c1ccc2c(c1)OCO2
",-0.4331,0.6302232318509999,3.727617153712811
"O=C(N/N=C\c1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
",4.151,0.389666079334,1.9298247784060685
"CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)c(OC)cc1C)c1ccccc1
",4.38322,0.778192478756,2.6981448798353065
"COc1ccc(F)c(NCC(=O)NC(N)=O)c1
",0.4411,0.727645171567,1.9709592239810227
"C[C@H](Sc1nnc(N)s1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",3.6413,0.619700586568,2.8597083730300685
"O=C1N=C([N-]c2ccc(Cl)cc2)S/C1=C\c1cccc([N+](=O)[O-])c1
",4.9239,0.423218325854,3.2765228492388867
"COc1ccc(NC(=O)Cn2cc(-c3nnc(C)o3)c3ccccc32)c(OC)c1
",3.65562,0.524158972885,2.2502613997418006
"CCC[C@@H](CS)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
",2.4275,0.696487041328,5.071058330387445
"COc1cccc2c1OC[C@@H](NC(=O)Nc1cncc3ccccc13)C2
",3.3686,0.745863336813,2.816092276982209
"CCc1ccc(CN[C@@](C)(CC(C)C)C(N)=O)cc1
",2.6287,0.790833060428,2.5975094805072243
"c1ccc(CN2CC3(CC3)[NH+](Cc3ccccc3)CC23CC3)cc1
",2.6525,0.906963698593,4.402657172653085
"CCCCNC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
",4.3714,0.7138193627030001,3.239752264698147
"CC[C@H](CC(=O)NCCO)[C@@H](C)O
",-0.108,0.562765616607,3.1696361479464583
"CC(C)[C@@H](NC(=O)CCl)c1ccccc1
",2.7387,0.7808531147519999,2.291046696289881
"Cc1cc([C@@H]2CCCN2C(=O)Cc2cn(C)c3ccccc23)no1
",3.38092,0.727872767209,2.878035540461217
"C[C@H]1CCN(C(=O)Nc2cccc(Oc3ccccn3)c2)[C@@H](C)C1
",4.5262,0.8624962396960001,2.884097685106875
"COc1ccc2cnn(CC(=O)NCCn3ccc4ccc(Cl)cc43)c(=O)c2c1OC
",2.8382,0.473835963993,2.531897060245754
"ClCc1cc(Cl)ccc1O[C@H]1CCOC2(CCSCC2)C1
",4.9024,0.693442473078,3.909809156974545
"Cc1ccc([C@@H](C)NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)o1
",3.17292,0.559266214221,2.8340969444586386
"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1c1cccc(C)c1
",2.0310200000000003,0.8578745654909999,4.5372522881604365
"C[C@@H]1OP2(C[NH+]3CCCCCC3)(O[C@H]1C)O[C@@H](C)[C@@H](C)O2
",2.2637,0.794322552427,6.460186514825912
"O=C(Nc1ccc(N2CCCC2=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1
",3.454,0.801275583964,2.56908309902075
"COC(=O)[C@@H](NC[C@H]1CCCO1)c1c[nH+]cn1C1CC1
",0.6198,0.790145537287,4.2967954274324285
"C[C@H](NS(=O)(=O)c1cccc2cnccc12)c1ccccc1
",3.2743,0.790620583153,2.384604450084137
"Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCC(C)CC3)n1-c1sc3c(c1-2)[C@@H](C)CCC3
",3.98872,0.407367186213,3.5782865524457304
"CCC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
",4.49472,0.649986119057,2.0963133469764443
"Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
",2.77972,0.830581918749,1.8511703570557607
"C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)nnc12
",4.6563,0.31056541899900003,2.8804332997206945
"N#Cc1csc(CN[C@H]2C=CS(=O)(=O)C2)c1
",1.02008,0.88615136201,3.6025746231907663
"CN(C)c1nc(CSCc2nc(Cc3ccccc3)no2)ns1
",3.0113,0.643637552595,2.7302637683814126
"COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)Nc2ccc(Cl)cc2)cc1
",5.35692,0.515696119409,2.0549606480169533
"Cc1oc(-c2ccccc2)nc1C[NH+](C[C@H]1CCCCO1)C(C)C
",3.01242,0.876010980218,3.858738487782461
"C[C@H](NC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)[nH]c1=O)c1cccs1
",3.967,0.431013049829,3.0580867745217564
"CCOC(=O)c1ccc(NC(=O)CN(C)c2nc3c(F)cccc3s2)cc1
",3.687,0.635507992092,2.1351174598137312
"Nc1nc(C(=O)NCc2ccccc2)n[nH]1
",0.3169,0.705034492725,2.1783979736760912
"C[C@H]1CN(C(=O)CCc2cscn2)[C@H](C)CN1C(=O)OC(C)(C)C
",2.932,0.830597653426,3.3681171448444616
"CCN(C[C@@H]1CCOC1)C(=O)[C@@H](C)NC(C)=O
",0.396,0.775226794061,3.1294752756664432
"CCN(CC)C(=O)c1ccc(C)c(N)c1
",2.0592200000000003,0.772810765249,1.8447465803423797
"O=S(=O)(Cc1ccccc1Cl)NCC[C@H](O)c1ccccc1
",2.8831,0.808304703155,2.4699835000664123
"O=C(Nc1nncs1)c1ccsc1
",1.8519,0.829796647101,2.410674162964291
"C[NH2+]C[C@H](C)C(=O)Nc1ccc(-n2cnnn2)cc1
",-0.5699,0.7849972015729999,3.4169622708541314
"Cn1cccc1C(=O)NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",0.4727,0.837695890658,4.224383793816727
"CC[C@H](C1=NN=C2CCN(c3cc(OC)ncn3)C[C@@H]21)c1ccccc1
",3.3159,0.8158778440309999,3.7926603360795497
"COc1cc(/C=N/NC(=O)c2ccccc2Cl)ccc1Oc1ccc([N+](=O)[O-])cn1
",4.208,0.32981815175900003,2.272950050837739
"CS(=O)(=O)[N-]c1ccc(O)c(C(=O)N2CC[C@H]3CCCC[C@H]32)c1
",2.7617,0.913119794192,3.924153337201058
"C[NH+]1CCN(Cc2ccc(CNC(=O)c3ccc[n+]([O-])c3)cc2)CC1
",-0.4197,0.595196698115,3.2552935438689508
"O=C(Cn1nnc(-c2ccccc2F)n1)NCc1ccco1
",1.3886,0.777481650689,2.2009805687252197
"CC(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1
",3.61752,0.410360121892,2.028380483033006
"C[C@@H](CNCc1cc2cc(F)ccc2o1)c1nc(-c2ccccc2)no1
",4.5152,0.529206304385,2.8372149490469885
"CCN[C@H](c1cncnc1)[C@@H]1CN(C(C)C)CCO1
",1.2364,0.877125020253,3.526886065444049
"CCC[C@@H]1CN(C(=O)c2cc3c(nc4sccn43)s2)CCO1
",3.2516,0.726070598917,3.2384235434907307
"Cc1csc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)n1
",2.66972,0.851965521752,2.9818092844715665
"CC(=O)N[C@@H](C(=O)N[C@H](C)c1nnc2ccccn12)C(C)C
",1.0672,0.876076317957,2.9810812483370586
"C[C@H](C(=O)NN)[C@H](C)[NH+](C)C[C@@H]1CCCOC1
",-1.0578,0.345001460223,4.9057033102523
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nnc(C)n1C
",1.80154,0.7520118195700001,2.6974736975067657
"CO[C@H](C)[C@@H](O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.9856,0.8193032956440001,4.135555294538864
"COC[C@H](NC(=O)N[C@@H]1CCN(C)C1=O)c1ccc(F)c(F)c1
",1.1822,0.8637172607770001,3.1853362355527066
"CC(C)CCS(=O)(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",2.1431,0.831148489815,2.6460529400470385
"O=C(CSc1ccc(F)cc1)NCc1cc(-c2ccc3c(c2)OCCO3)on1
",3.6604,0.619851983359,2.323827056857784
"Cc1nn(CC(=O)Nc2c(F)c(F)cc(F)c2F)c(=O)c2cccn12
",1.99952,0.580824719212,2.606490150203792
"C=CCn1c(Cc2ccccc2)nnc1SCc1ccccc1C#N
",4.21888,0.455768908809,2.242787168737234
"O=C(CC1CCC1)Nc1cccc(C[S@](=O)c2ccccc2)c1
",4.1231,0.8341950313500001,2.5794617250120737
"Cc1nn(C)cc1CN1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
",4.28452,0.5861987169089999,3.0678846149697674
"CN(Cc1ccco1)C(=O)c1cc2sccc2n1C1CCCC1
",4.6831,0.6661715320539999,2.5632150887028806
"CSC[C@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O
",0.8124,0.795432406465,3.608723560647386
"C[C@H](NC(=O)[C@H]1Cc2ccccc2O1)c1cccc(N2CCCC2)c1
",3.4677,0.909334575485,2.8127148069897463
"O=S1(=O)CCC(Sc2nnc(-c3ccc(Cl)s3)o2)CC1
",3.1208,0.8352741147499999,2.889989479601965
"N#C/C(=C\c1ccccc1)C(=O)NC1CC1
",1.87218,0.6178538940339999,1.9625115522714098
"O[C@H]1CCCC[C@@H]1Nc1ncnc2cc(F)c(F)cc12
",2.6234,0.884147447189,3.0402861156915364
"O=C(NCc1ccccc1)c1cc(C(F)(F)F)ccc1F
",3.7745,0.832899955211,1.702732214596626
"C=CCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
",2.2317,0.636553964347,2.657484901934822
"CC[C@@H]1CCCCN1C(=O)CSc1ccc(N)cc1
",3.152,0.670191752765,2.5219673990592604
"CC(=O)c1ccc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)cc1
",1.9453,0.7834136640260001,1.8225474893047051
"Cc1cc(Cn2c([C@@H](C)Cl)nc3cc(Cl)c(Cl)cc32)no1
",4.98762,0.602460243345,2.9885825003700948
"CNC(=O)Cc1nc(CN2CCN(C(=O)C3CCCCC3)CC2)cs1
",1.6561,0.870079703714,2.2940358515612584
"CONS(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2C)cc1
",1.94632,0.7379284542039999,2.1137776575813247
"C/[NH+]=C(/NC[C@H](C)CN1CCOCC1)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",-0.9862,0.4660313145660001,4.652306429903239
"Cc1cnn(C[C@@H]2CCCCN2C(=O)c2cnc3[nH]nc(C)c3c2)c1
",2.46614,0.794919059113,3.189404307096
"O=C(Nc1ncccc1I)[C@H]1C[C@H]2CC[C@@H]1C2
",3.0609,0.8299080360519999,4.0874431266035165
"C[C@H]1CN(c2cc(CNC(=O)C(C)(C)c3ccccc3F)cc[nH+]2)CCO1
",2.4589,0.8767560309469999,3.7789288303282302
"O=C1N[C@H](c2cnc(-c3cccs3)s2)Nc2cccc(Cl)c21
",4.3791,0.692336639939,3.310516572336885
"C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)S(=O)(=O)c1ccccc1Cl
",2.3691,0.850177085055,2.543695730678607
"O=C[C@@H](O)[C@@H]1CCO[C@]2(CCOC2)C1
",0.1319,0.660637366829,4.7834171061425215
"Cc1cccc([C@H](C)[NH2+][C@H](CO)c2ccc(Cl)cc2)c1
",3.00642,0.863391262855,3.62418258764064
"Cc1ccc(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)SC2=S)c(C)c1
",4.61744,0.326322118831,2.259254580658247
"CCN(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2c1
",3.8302,0.7491664369679999,1.9280463947070745
"Cc1ccccc1[C@H]([NH3+])CO
",0.27032,0.642493153954,3.3611618687550497
"CCCCn1nc(C)c(/C=C/C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1Cl
",1.84002,0.739735178448,4.169139156678781
"CC1(C)CC[C@@H](Sc2ccc(C(F)(F)F)cn2)[C@@H]1[NH3+]
",2.9916,0.900456611823,4.142367060919163
"Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c(C)c1
",3.1530400000000003,0.843988140034,2.1611456116975902
"CCCc1oncc1C(=O)N1CCC[C@@H](N(C)CC[NH+](C)C)C1
",0.308,0.802708562791,4.0165971708162695
"O=C(CNC(=O)c1ccccn1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.198,0.8306065750280001,3.036627978749493
"CC(C)[C@H](C)S[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1
",2.2914,0.8337860044,3.265136645562784
"CC(C)(C)[C@@H](c1ccc(C(=O)N2CC[C@@H](c3cccnc3)C2)cc1)c1nnc(C2CC2)o1
",5.1497,0.538002563601,3.4240799294042272
"CC[C@H](C(=O)Nc1ccc(Br)c(N)c1)c1ccccc1
",4.1636,0.793491319613,2.3681383718053013
"O=C(c1ccc(OCC(F)F)nc1)N1CCCC[C@@H]1c1cn[nH]c1
",2.8160000000000003,0.905292985345,3.1944582829361323
"CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCS[C@@H](C)[C@@H]2C)CC1
",0.08748,0.809929764437,4.98496197677975
"CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC
",2.3513,0.734454332594,3.660156428001065
"CCN(C)S(=O)(=O)N1CCC[C@@H]1c1ccc(F)cc1
",2.1591,0.853647930609,2.684843730420207
"COCCOCCNC(=O)c1cc2cc(C)c(C)cc2o1
",2.44244,0.795738633299,2.1957588746694565
"O=C(Cc1c[nH]c2ccc(Cl)cc12)NCCCCn1cnnc1
",2.5519,0.651936587152,2.484982252881986
"C[C@@H]([NH2+]CC1CCC1)C(=O)NC1CCCCC1
",1.1873,0.7526924682330001,3.583123498913761
"C[C@H](NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1
",3.9076,0.595974896229,3.0281012311793734
"COc1ccccc1C(C)(C)NCC(=O)N1CCN([C@H](C#N)C(C)C)CC1
",2.21228,0.796934267396,3.078735477663825
"Clc1cncc(N2CCc3sccc3C2)n1
",2.7542,0.7762880422130001,2.6296443836953043
"COCCCC(=O)/N=c1\[nH]c2ccccc2n1C1CCCC1
",2.9384,0.8553728201090001,2.7091776841098336
"C[NH2+][C@H](CCC(C)(C)C)[C@@H]1CN(C)CCO1
",0.7051,0.782327800503,4.527716366498634
"O=C(Nc1ccc(NC(=O)[C@H]2CCC[NH2+]2)cc1)c1ccc(Cl)cc1
",2.2566,0.797226784102,3.1063285170498456
"Cc1cccc(NC(=O)c2cccc(-n3cccn3)c2)n1
",2.82802,0.79559347023,2.0152226872669736
"Cc1cc(C)n(C[C@@H](C)CNC(=O)NCCc2cc(F)ccc2F)n1
",2.95614,0.7989438390479999,2.804360996059213
"CCCN(CCO)C(=O)NCC(F)(F)F
",0.9626,0.746754141997,2.3957946572654567
"C[C@H](NC(=O)NC[C@@](C)(O)c1cccs1)c1cccc(C#N)c1
",2.88768,0.781960432525,3.2610783372010586
"Fc1ccccc1-c1nnc(-c2ccccc2F)o1
",3.6818,0.684192950845,1.8632125798881525
"O[C@H](Cn1cccn1)C[NH+]1CCCC[C@@H]1Cn1cccn1
",-0.4219,0.7880797523749999,4.782656710161707
"CN(Cc1nnc(C2CC2)n1C)C(=O)N[C@@H]1CCC[C@@H](C2CC2)C1
",2.8027,0.896496575107,3.3565628076546723
"COC[C@@H](O)C[NH+]1CCC[C@](C)(c2ccccc2)C1
",0.6303,0.832848040632,4.529426880235028
"Cc1ccc(NC(=O)NC[C@H]2CC=CCC2)cc1N1CCCS1(=O)=O
",3.0127200000000003,0.798729314914,3.1056247296312143
"CCOC(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccccc3)cc2)s1
",2.2758,0.735277416741,2.3589320054074108
"Cc1ccc(Sc2ncccc2C(=O)Nc2ccc(N(C)C)cc2)cc1
",4.85952,0.6725002395790001,1.9977261630603331
"CC(C)N(C[C@@H]1C[C@H]1C)C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
",4.0093,0.8329554014480001,3.383199852931748
"Cc1oc(-c2ccccc2Cl)cc1C(=O)NCCc1ccccn1
",4.275919999999998,0.7231875848620001,2.0953411651940317
"C[C@@H]1CN(C(=O)[C@H]2CCCN(C(=O)c3ccncc3)C2)C(C)(C)CO1
",1.9597,0.8265007332050001,3.3376635229313396
"COc1ccccc1NC(=O)N1CCC(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
",3.2062,0.513427979403,2.11719688542058
"CC(C)CS(=O)(=O)[C@H](C)C(=O)Nc1ccc(Cl)c(N)c1
",2.32,0.816405896074,2.803588688796003
"CCC1(CC)[C@@H](NC(=O)c2cccc3c2O[C@H](C)C(=O)N3)[C@@H](C)[C@@H]1OC
",2.9755,0.837978531348,4.203074847580055
"Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1
",4.6754,0.514996070935,2.195628957836174
"CN(C(=O)c1ccc(COc2ccccc2)o1)C1CCCCC1
",4.2633,0.7942525920550001,2.046997407876246
"Cc1ccc(C)n1Cc1ccc(C#N)cc1F
",3.1640200000000003,0.76479175668,2.275474765146612
"COc1ccc2c(c1)[C@H]([NH2+]CC[NH+]1CCCCCC1)CC2
",0.7048,0.836011787665,4.716341232294456
"C[C@@H]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C1
",3.512,0.654852798701,2.4992115935835244
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1ccccc1
",0.6347,0.772647122778,3.9063461444336767
"C[NH+]1[C@H]2CC[C@@H]1CN(c1ncc(Cl)cn1)CC2
",0.3858,0.803332327453,5.45474234167416
"COC(=O)c1cccc(N[C@H](C)c2ccccc2Br)n1
",3.8038,0.837368867838,2.541536723453653
"COc1ccc(-n2cc(CNC(=O)[C@@H](C)CSC)nn2)cc1
",1.8912,0.848774762044,2.800227668800906
"COCCN(Cc1ccc(C#N)cc1)C(=O)C1CC[NH+](C)CC1
",0.45798,0.846572199558,3.2944110155773836
"COc1ccc(CCC(=O)N2CCC[C@@](O)(CO)C2)cc1OC
",0.9822,0.827480775583,2.6641459688931928
"C=CC[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N
",0.8995799999999999,0.6113499025320001,3.412632866619606
"Cc1ccc([C@H](NC(=O)c2cccc(C#N)c2)C2CC2)cc1
",3.7478,0.904984644994,2.407193425624728
"O=C([O-])[C@H](Cc1ccccn1)[C@H]1CCS(=O)(=O)C1
",-0.5751,0.759175811622,3.723208547911448
"NC(=O)CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CC=CCC2)cc1
",0.7841,0.794195838936,2.8161157093167084
"CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1
",3.5402,0.77509150775,2.0085160279251983
"C[C@H](NC(=O)NCC(C)(C)[NH2+][C@H](C)c1ccccc1)c1cccc(C#N)c1
",3.02168,0.6971917655869999,3.6307098529883235
"O=C([O-])CCC(=O)Nc1ccc(OCc2ccccc2)cc1
",1.7342,0.850571557079,1.9693848956482969
"CC(C)CC[NH+]1CCN(CN2CCOC2=S)CC1
",-0.1924,0.722543259317,4.343190991602775
"C[C@H]1CCCC[NH+]1[C@@H](C)CNS(=O)(=O)c1ccccc1F
",0.9498,0.862345193202,4.2742800009976785
"COc1cccc(-n2cc(CNC(=O)[C@@H]3CCCN(C(=O)c4cc(C)cc(C)c4)C3)nn2)c1
",3.06134,0.620035131211,2.8218851965138767
"CCC([NH3+])(CC)C(=O)N[C@@H](C)c1cc(C)ccc1C
",2.28134,0.8426435227310001,3.3989030913669516
"CC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)Cc1ccn[nH]1
",-0.6178,0.819125331,4.22014424021914
"CCc1ccccc1NC(=O)C(=O)N[C@H](C)c1nc2ccccc2[nH]1
",2.9412,0.63441962827,2.5560669831523377
"CC1(C)CC(=O)c2cc(C(=O)N3CCCC(C)(C)C3)c(=O)n(-c3ccccc3)c2C1
",4.2548,0.718583558415,2.630407304285919
"Cc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)NC2=S)cc1
",4.54228,0.361182762307,2.3610189093269045
"Cc1n[nH]c(C(=O)N[C@@H]2CCCC[C@@H]2C(C)(C)C)n1
",2.44782,0.861253178761,3.5726230476925713
"COc1ccc(C[NH2+]C[C@@H](C)O)cc1O
",-0.155,0.655674924704,3.821256077152919
"CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(F)c(F)c1
",3.3857,0.79859129022,2.0745305768359827
"CC1=C(Cc2nc(CCc3ccccc3)nn2-c2ccc(F)cc2)C(=O)N=N1
",4.0005,0.6305438917539999,2.7558793395344594
"CC(C)c1[nH+]ccn1[C@@H](C)C(=O)N1CCc2ncccc2C1
",1.9665,0.8745420620379999,3.9724631526718728
"C#CCN(C(=O)c1ccccc1C(F)(F)F)C1CCCCC1
",4.1135,0.7403092156059999,2.378592461852582
"CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)NC(=S)N=C4[O-])ccc3N3CCC[C@@H]32)C1=O
",-0.1948,0.356627302581,4.367219461116804
"O=C(NCc1csc(N2CCCC2)n1)c1cccc(Cn2cccn2)c1
",2.9181,0.721327601184,2.2806478710820417
"C[C@H]1Cc2ccc(F)cc2[C@H]1Br
",3.4539,0.5846919108799999,3.3657388231875096
"CC(C)CS(=O)(=O)[N-]c1ccc(C(C)C)cc1
",3.801,0.777634747956,3.392798889532864
"COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4)c32)cc1
",2.1015,0.691772748821,3.1345867541666634
"OC1(C[NH2+][C@H]2CCOC3(CCCC3)C2)CCCCC1
",1.7368,0.824999302502,4.638979261187409
"C[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1ccc(C(N)=O)cc1
",0.4959,0.845975471737,3.794884346816442
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cc2c(C)nn(C)c2C)c1
",2.96034,0.817647028909,2.6689787142291745
"COc1cccc(CC(=O)N2CCCC[C@@H]2Cn2cccn2)c1
",2.5155,0.850776862582,2.604011845041297
"COc1ccc([C@H]2SCC(=O)N2Cc2cn3ccccc3n2)cc1
",3.1171,0.7231487550300001,2.8611433474368493
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCN2C(=O)CSc3ccccc32)CC1
",3.1214,0.7175848198289999,2.4156073915519656
"N#C[C@H]1CCC[C@@H]1[NH+]1CCC(CO)CC1
",-0.03412,0.6902979334199999,5.169435178111644
"O=[S@@](Cc1ncc(-c2cccs2)o1)c1ncccc1Cl
",3.7593,0.7114263669600001,3.4000053384593367
"CCOc1ccccc1/C=N/NC(=O)CC1=C[C@H](O)N=N1
",1.5936,0.619768816819,3.4428459221207595
"CCn1cc(C(=O)Nc2nc(-c3ccco3)cs2)cn1
",2.8718,0.79466947259,2.3232319757627917
"O=[N+]([O-])c1cccc(-c2ccc(C[NH+]3CCCC[C@H]3c3ncon3)s2)c1
",3.0164,0.54435956709,4.438794749035014
"CCc1cnc(CN2C(=O)N[C@@](C)(c3ccco3)C2=O)o1
",1.7972,0.8729925033299999,3.211950863450616
"O=C(Cl)n1cc(F)c([O-])nc1=O
",-0.3371,0.54499660873,3.930929154459947
"Cc1cccc(C(=O)N[C@@H]2CCc3cc(N)ccc32)c1
",2.99452,0.812548870062,2.3774682590233467
"Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC(C)(C)c1ccccc1
",4.02822,0.7285038328200001,2.3877044894636623
"O=C(OCc1nnc(-c2ccco2)o1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
",2.9636,0.585478747921,3.5415243963819343
"CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)N(C)c2ccccc2)[C@@H]1c1cccs1
",5.3478,0.541782108407,3.2130095256984483
"Cc1csc(N2CCN(C(=O)Nc3ccc(Br)c(C)c3)CC2)n1
",3.87654,0.8127632933910001,2.1885101871750177
"Cc1cc(N)nc(S(C)(=O)=O)n1
",-0.22928,0.634166396308,2.635893918727937
"C[C@H]1C[C@H]1NC(=O)N[C@@H]1CCN(C(=O)c2cccnc2)C1
",1.0037,0.8835131267190001,3.114104781827601
"Cc1cc(C(=O)NC[C@H]2CC[NH+](C3CC3)C2)c(C)n1Cc1ccccc1
",1.95024,0.8240443754819999,3.885534594751177
"CC[NH+](C[C@H]1CCOC1)C[C@H](O)c1ccc(C)cc1C
",1.27814,0.831254891914,4.366852431735649
"O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCC[C@H]1c1ccccc1
",3.6602,0.8086753735459999,2.473964416986112
"COc1ccc(C[C@H](C)C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)cc1
",2.2433,0.860317058406,3.2204419933999753
"CC[C@@H]1CSC(NC2CCCCCCC2)=[NH+]1
",1.6509,0.775157549016,4.046668894876529
"COc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)s2)cc(OC)c1OC
",3.5909,0.670038296908,2.245643263507421
"CCOC(=O)C1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1
",2.376,0.5155942393899999,2.167289138831647
"CNS(=O)(=O)c1ccccc1CNCc1cn(C)nc1-c1cccs1
",2.3465,0.664334088872,2.4708540530780496
"C[C@H]1CN(c2cc(SCC(=O)c3ccc(Br)cc3)ncn2)C[C@@H](C)O1
",3.8277,0.402012061009,3.1552969171427634
"CC(C)c1ccc(CN2CCC[C@](O)(C[NH2+]Cc3ccncc3)C2=O)cc1
",1.8221,0.788587051428,3.5201796821080293
"Cc1ccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)c(O)c1
",2.84492,0.814657375483,1.9774024821138043
"COC(=O)CN(c1ncc([N+](=O)[O-])cc1Br)C(C)C
",2.1401,0.468148626015,2.714304943524517
"CC[C@@H](C)NC(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c3c(sc21)CCCC3
",4.3142,0.567084116799,2.990904270049485
"CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Br)c1
",4.1985,0.605671445921,2.2764134938121874
"CCC1(CNC(=O)c2ccc(Cl)c([N-]S(C)(=O)=O)c2)CCC1
",3.6149,0.834635501258,3.2828083637056604
"C=C(Br)CCCCC#N
",2.97898,0.615628705066,2.977624161071711
"Cc1cc(CNC(=O)c2cc(C)sc2NC(=O)C(C)(C)C)[nH]n1
",3.00264,0.7946929476919999,2.7802248846363646
"CC(C)c1ocnc1COc1cccc(C(=O)NCc2ccccc2)c1
",4.307,0.661103218126,2.271371643309813
"CCOc1ccccc1[C@H]1[C@H](C#N)C(=O)N=C(SC)[C@H]1C#N
",2.75016,0.8514642488240001,3.9171670778401015
"C[C@@H](CCCO)NC(=O)C(=O)Nc1cccc(-c2nccs2)c1
",2.0258,0.7088826644239999,2.7422018971476305
"Cc1ccccc1S(=O)(=O)N1CCN(C)c2ccccc21
",2.64012,0.853148311857,2.0885802566772806
"O=C(NCc1cccc(Cl)c1)N[C@H]1CCCN(Cc2ccccc2)C1=O
",3.3304,0.831059687984,2.416677791152249
"CCOC(=O)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1
",2.4188,0.5149979320229999,1.9826746287430657
"C[C@@H]1CC(C(=O)OCCCc2ccncc2)C[C@@H](C)O1
",2.761,0.609726125372,3.079978423383844
"C[C@H]1CN([C@@H](C)CNC(=O)NCc2ccc[nH+]c2N(C)C)C[C@@H](C)O1
",0.8636,0.8108510950419999,4.361474769319707
"CCc1nc(N2CCC[C@@H](C(=O)[O-])C2)c2c(C)c(C)oc2n1
",1.36834,0.860492174401,3.4665648896445767
"[NH3+][C@H]1CC[C@@H](OCC(=O)NC2CC2)C1
",-0.5554,0.663386158827,3.917141967966701
"c1nc(Sc2nnc(NC[C@@H]3CCCO3)s2)c2sccc2n1
",3.2849,0.695119615535,3.2385606938403804
"Cc1ccc(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)cc1
",4.0899199999999984,0.7108947029189999,2.0655973900227966
"Cc1ccc2ncc(C(=O)N[C@H]3CCO[C@@]4(CCSC4)C3)n2c1
",2.42722,0.918096746902,4.221346441128453
"COP(=O)(CC(=O)c1ccc[nH]1)OC
",1.6833,0.6062711974,3.092877346825741
"COC[C@H](C)C(=O)O[C@H](C)c1ccccc1N(C)C
",2.6393,0.7386879551000001,3.1685480563942763
"CC(=O)NN1C(=O)O[C@@](C)(CCc2ccccc2)[C@]1(C)O
",1.5897,0.890865924928,3.531347543971135
"COc1cc(OC)cc([C@H](O)CNc2cncc(-n3ccnc3C)n2)c1
",2.13342,0.6727800549899999,3.0718269470774056
"COc1ccc2c(CC(=O)Nc3cc(Cl)ccc3F)coc2c1
",4.4151,0.7359108877509999,2.004038944571468
"CC(=O)[C@H](c1nc(-c2cncc(Br)c2)no1)C(C)C
",3.2227,0.8501785672,3.077539292550384
"CS(=O)(=O)c1cc(S(=O)(=O)NCCc2c(F)cccc2F)ccc1F
",2.0284,0.818397568003,2.236403245361487
"C[C@@H](O)CN(C)C(=O)N[C@H](C)CCc1ccc(O)cc1
",1.7355,0.74853024272,2.8955477891058425
"Ic1cccc(O[C@H]2CCO[C@]3(CCOC3)C2)c1
",3.0081,0.7513674073209999,4.008729348874349
"C[NH+]1CCC[C@@]2(CC1)C[NH+]=C(N)N2c1ccccc1Cl
",-1.0073,0.653315626981,5.645192425477292
"Cc1cccc(-c2c(C)nn3c(C)c(C(=O)Nc4ccc(F)cc4F)cnc23)c1
",4.85206,0.5184985930870001,2.2973606480169515
"CC[C@@H](C)N(CC)c1nc(C(C)C)c(C(=O)[O-])s1
",2.2548,0.7963327654019999,3.722819642574121
"CC(C)NC(=O)c1ccc(NCc2ccc(F)c(Br)c2)cc1
",4.3385,0.793227436514,1.8407896875776772
"CC[C@@H](N[C@@H](C)Cc1cc(C)n[nH]1)c1ccc(Cl)s1
",4.10492,0.810698858133,3.6839703905529024
"O[C@H](Cc1c(F)cccc1Cl)[C@@H]1CCOC2(CCCC2)C1
",4.1219,0.874840350465,3.857533044040292
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NCc1ccsc1
",1.2588,0.855552596052,5.237873058400382
"CC(C)C[C@@H](C[NH3+])c1nc2ccccc2n1CC(F)(F)F
",2.9702,0.897491322947,3.4314851528899903
"CC[NH2+]CCOc1c(C)cc(C)cc1C
",1.57396,0.736950255895,3.2189845259333723
"O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccncc12
",2.7154,0.487627717302,2.4147781096901677
"CC(C)CC1(CNC(=O)[C@H]2CCC[NH2+][C@@H]2C)CCCC1
",2.071,0.799488686608,4.38467269753075
"C[C@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1ccco1
",2.2899,0.772856234099,3.6015617607045383
"CCN(CC)C(=O)C[NH+]1C[C@@H](C)[C@H](C(=O)OC)C1
",-0.8214,0.685307248239,4.710870606292169
"O=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCc2ccccc21
",2.5767,0.738395020617,2.245488117103936
"Cc1ccc(C(C)C)c(OCC(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)c1
",0.74892,0.7506628881470001,3.3519983111103704
"Brc1cnc2cn[nH]c2c1
",1.7204,0.705001537876,2.7097462897524363
"O=C1C(c2ccc([N+](=O)[O-])c3ccccc23)=C([O-])c2ccccc21
",3.1729,0.529097089494,2.5506809940352664
"N#C[C@@H]1CNCCN1CC(=O)Nc1ncc(Cl)cc1Cl
",1.12428,0.885116979327,3.171455130047061
"COCCN(C(=O)[C@H]1CC[NH2+][C@@H]1C)[C@@H](C)C1CC1
",0.2317,0.7565071095839999,4.625519840986048
"COc1ccc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cc1S(=O)(=O)N(C)C
",2.3202,0.7268841388189999,2.1424938659170607
"O=C(NCC(=O)N1CCC[C@@H]1c1ccccc1Cl)c1ccsc1
",3.495,0.898412063987,2.601923962774311
"COCCOc1ccc(NC(=O)c2cccc(F)c2)cn1
",2.4982,0.829426299533,1.8809305435090915
"CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1
",2.1339,0.5157391163080001,2.8772974661934096
"Cc1ccccc1Cn1ccc2ccn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c21
",3.56962,0.513606131273,2.429102189046059
"Cc1cccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)[O-])c2)c1
",3.0293400000000004,0.645004901605,3.060525257756685
"CCCC(=O)N(C)Cc1cc2ccc(C)cc2[nH]c1=O
",2.59502,0.927281385004,2.104748522664167
"CC(C)C[C@H](NC(=O)[C@@H]1OCC[C@H]1C)C(=O)Nc1nccs1
",2.0375,0.842513427181,3.5183047827581357
"COc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)cc1
",3.592,0.790436731005,2.5180537405726935
"CC[NH+](CC)CCN(C(=O)c1cc(C)oc1C)c1nc2ccc(Cl)cc2s1
",3.73104,0.631399356022,3.36594750029956
"CC(=O)Nc1cc(NC(=O)NC[C@@H](c2cccs2)[NH+](C)C)ccc1F
",1.8529,0.634914656659,3.445987751912055
"CC(C)(C)c1ccc(Nc2nc3ccc(N)cc3o2)cc1
",4.4511,0.6516013916960001,2.1927455761036168
"C[C@H]1CCC[NH+](CCCC[NH2+][C@@H](C)c2nccs2)C1
",0.8625,0.726446805546,5.791230469978618
"COc1ccc(NC(=O)c2ccc(SCc3nc(C)no3)cc2)c(OC)c1
",3.93982,0.595617715394,2.107157929869988
"FC(F)(F)c1ccnc(N[C@@H](c2ccccc2)C2CC2)n1
",4.0586,0.889640254003,2.7692541229030283
"CC[C@@H](C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc(OC)c3)CC2)N1C(=O)c1ccccc1C
",3.39182,0.653461729713,3.693096769171957
"C[C@H]([NH2+][C@H]1CCN(C(=O)OC(C)(C)C)C1)C1CC1
",1.3577,0.836379964418,4.151666009449908
"COc1ccc(NC(=O)C(=O)N[C@@H]2C[C@](C)(OC)C2(C)C)cc1C
",2.26192,0.830032387978,3.402815839371089
"CC[C@H](NC(=O)C[C@H]1CCCO1)c1nc(C(F)(F)F)cs1
",3.2983,0.8890988330159999,3.3609388325373786
"C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2cccnc2Cl)C1
",2.178,0.6399092155780001,3.0158045257025776
"CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OCC)C2=O
",4.5369,0.53219600421,2.05632590131394
"CN1C(=O)c2cccc(NC(=O)c3coc4ccccc4c3=O)c2C1=O
",2.2711,0.7181982575929999,2.2814990363551253
"Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1
",3.2374,0.306056946612,2.190232018441531
"CCc1ccc(C(=O)N2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)s1
",1.4165,0.798020033417,3.4409967291368986
"CCn1c(C)cc(CNCCc2nc(C)cs2)c1C
",3.22206,0.8089617692800001,2.480642267181992
"CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]21
",3.549,0.397644147117,4.495931935299162
"Cc1cc(OCC(=O)NN=C2Cc3ccccc3C2)cc(C)c1Cl
",3.60664,0.841052456925,2.516884161456081
"O=S(=O)(c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
",3.9198,0.587032137356,2.11221614103342
"COc1ncccc1COc1cccc(C[C@H](C)[NH3+])c1
",1.8421,0.8792137930320001,3.034878785339135
"O=C(NCC1(Sc2ccccc2)CC1)c1csnn1
",2.5928,0.91730667986,2.834203069398644
"Cc1ccc(C[NH2+][C@@](C)(CO)C2CC2)c(C)c1
",1.52784,0.8037461103899999,3.8200763417231256
"O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC(c2nc(-c3ccccn3)no2)C1
",2.8183,0.614595043545,2.4349486822049857
"COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3)n2)cc1
",3.0618,0.4061500793,2.373539505913005
"CSc1ncc(OCc2ccccc2)cn1
",2.7775,0.5959772638090001,1.9333478206838477
"Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(Cc3ccccc3)C(C)C)CC2=O)cc1C
",5.6108400000000005,0.327351636194,2.8982310045500426
"CC(C)[C@H](Cl)[C@H](C)c1ccc(S(=O)(=O)N(C)C)cc1
",3.3038,0.769040197887,3.066063302492715
"C[C@H]1C[C@@H]1NC(=O)N(C)C[C@@H]1CCOC1
",1.0727,0.7702803356739999,3.4530946077345663
"[NH3+]Cc1c(F)cccc1Oc1ccc2c(c1)CCC(=O)N2
",2.2446,0.911061471469,2.7468551588937067
"C[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2cccc(F)c2)C[C@@H](C)O1
",2.5395,0.8563812917820001,3.1159447313805977
"Cc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(Cl)cc4)c3C2=O)cc1
",4.49134,0.442921660163,2.3187332142041512
"Cc1cccc(C(=O)N2CCCC[C@H]2C(N)=O)n1
",0.8700200000000001,0.855100865149,2.4983566507574255
"COCCNC(=O)[C@H](C(=O)c1ccccc1)n1ccccc1=O
",1.0349,0.476869562956,2.6335074592778067
"CN(CCCc1ccccc1)C(=O)c1cccc(CN2CCOCC2)c1
",3.2236,0.7550822820149999,1.9165863720547518
"Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)sc1C
",3.99854,0.573401684446,3.1232380779106697
"C[C@@H]1CN(CCCN2CCOCC2)[C@H](c2ccccc2)CO1
",2.1707,0.834933852301,2.9991705382778875
"CCc1cnc(CCNC(=O)C(=O)Nc2ccc(C)cc2)s1
",2.3113200000000003,0.832657804817,2.1865223646309246
"Cn1cc(C[NH2+][C@@H]2CC(C)(C)Oc3ccccc32)c(-c2cccs2)n1
",3.5144,0.761213564859,3.843154307096
"CCC([NH3+])(CC)C(=O)N1CCC(CC(=O)[O-])CC1
",-0.8343,0.728474833046,3.679733695222684
"O=[N+]([O-])c1ccc(NCCc2cc(F)cc(F)c2)nc1
",2.9226,0.668722252543,2.175610575611218
"C[C@H]([C@@H]1CCCO1)n1c(SCC(=O)[O-])nc2cnccc21
",1.0133,0.777858357149,3.865374588505548
"CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1c[nH]nc1C1CCCCC1
",3.7796,0.7210754219840001,2.693838133210951
"CNC(=O)NCC(=O)N1CCC[C@H]1C1CCCCC1
",1.4867,0.8214519098190001,2.6787571426490047
"C[C@@H](NC(=O)[C@@H](C)[NH+](C)Cc1ccco1)c1ccc(F)cc1
",1.6993,0.85995420096,3.905189019832536
"Cc1ccc(C[NH+](C)Cc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)c1
",2.29304,0.669336836293,3.8388688125905066
"O=C(CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)NC1CCCCCC1
",3.9288,0.733634087094,3.669396123136057
"C[C@](O)(CNC(=O)/C=C/SCc1ccco1)c1ccc(F)cc1
",3.1895,0.7517916108939999,3.224286630875442
"CCc1nn(C)cc1NC(=O)NC1CC[NH+](CC)CC1
",0.1712,0.7549164021629999,3.9086940920947337
"CC(=O)Nc1cccc2c1CCN([C@H](C)C(=O)c1c[nH]c3ccccc13)C2
",3.7558,0.6753262215710001,2.7844436181719665
"Cn1cc(CCC[NH+]2CCC(c3nc4ccccc4s3)CC2)cn1
",2.4249,0.773445360917,3.5282115688870928
"CC[C@H](C)N(CC)S(N)(=O)=O
",0.3103,0.692081518195,3.2078521251653065
"CCC[C@@H](COC)NC(=O)c1cc(C)c(C#CCCO)s1
",2.3353200000000003,0.761034849937,3.39003263299609
"CCCC(=O)N(C[C@@H]1CCCO1)c1nc2c(C(C)C)cccc2s1
",4.7318,0.725484134999,2.8880637029636755
"Cc1cc(CNC2=[NH+]CCCC2)no1
",-0.26438,0.704841065773,3.9258070397259086
"C[C@@H](NS(=O)(=O)c1cccc(F)c1)c1ccc(-c2cncnc2)cc1
",3.3222,0.7466242463439999,2.5436717502162605
"O=C(Cc1csc(NC(=O)C2CCCC2)n1)NCC(F)(F)F
",2.4928,0.8674702433689999,2.256414908258636
"CC(C)(C)CC(=O)Nc1c(F)cccc1Br
",3.9629,0.846219332923,2.0947462775461343
"Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c(C)c1
",5.23016,0.474982778987,3.1841007905568954
"Cc1cc(C[C@@H](C)NC(=O)C2(Oc3cccnc3C)CC[NH2+]CC2)[nH]n1
",0.64374,0.718947409602,4.355528194478653
"COC(=O)c1cccc(CNC(=O)Nc2cc(F)ccc2OC)c1
",2.9426,0.817972367447,1.7781297041048276
"COc1ccc(CCNC(=O)Nc2ccccc2C#N)cc1OC
",2.93968,0.8473661659720001,1.875522170505857
"[NH3+]C[C@H]1CCCC[NH+]1[C@@H]1CCO[C@]2(CCSC2)C1
",-0.2796,0.751041897903,6.520384656761144
"CCn1c(N2CCC[C@H](C(=O)[O-])C2)[nH+]c2cc(C)ccc21
",0.75002,0.850749804816,4.175798060321542
"Cc1ccc([C@@H]([C@H](C)[NH3+])N(C)CCS(C)(=O)=O)cc1
",0.6429199999999999,0.8493034684749999,3.612282373136358
"C[C@](CO)([NH2+]CCc1ccc2c(c1)CCO2)C1CCCCC1
",2.0587,0.848668632517,3.7228853223368845
"COc1ccc(Cl)cc1C[S@@](=O)[C@@H](C)C(=O)Nc1cc(C)cc(C)c1
",4.24134,0.783272474999,3.0389308920328264
"Cc1ccccc1CN(C)C(=O)C[NH+](C)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",0.43382,0.8241368190549999,4.229486756479624
"CCCCN(CC(N)=O)c1cncc(C(N)=O)n1
",-0.3327,0.7125029577359999,2.6305761795240965
"Cc1cc(NC(=O)CNc2cc(F)ccc2Cl)n(C)n1
",2.57162,0.909407102548,2.1352906205662627
"C[NH2+]CCOc1c(C)cc(Cl)cc1Cl
",1.87382,0.796948973915,3.2729757273925437
"COc1ccccc1OC1CCN(c2cccc(C(=O)[O-])[nH+]2)CC1
",0.9206,0.8278823677220001,3.3012588909465395
"O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N(Cc1cccnc1)C[C@H]1CCCO1
",3.8942,0.60068530871,3.0665688266932225
"C[C@@H]([NH2+]C[C@@H](O)C1CCOCC1)c1ccc([N-]S(C)(=O)=O)cc1
",1.0633,0.785093925432,4.889238914124136
"Cn1ncc2c1CCC[C@@H]2NC(=O)NCCOc1cccc(F)c1
",2.3148,0.8270369653440001,2.7907967444745942
"CCSc1cccc(C(=O)Nc2nc(C)c(C(C)=O)s2)c1
",4.01842,0.643716573145,2.178612585949411
"Cn1c(=O)c2c(nc(SCC(N)=O)n2CCCc2ccccc2)n(C)c1=O
",0.6439,0.610203950005,2.314483500299561
"O=C(CNc1cccc2c1CCCC2)Nc1ccc(N2CCOCC2)cc1
",3.4526,0.834002586654,2.1016107695303283
"NC(=O)C1CCN(C(=O)CN2CC[NH+](Cc3cccnc3)CC2)CC1
",-1.494,0.720285329161,3.3260396977151037
"Fc1ccc2nc(C(F)(F)F)cc(Br)c2c1
",4.1552,0.63923423025,2.3140153805361687
"C[C@@H]1CN(c2ccc(C[NH3+])cn2)C[C@H]1C
",0.9157,0.793284824104,3.85600980116301
"CSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1
",3.532,0.6633287256889999,2.5162550937046597
"CCc1nn(C)cc1NC(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",0.9035,0.877269046758,5.492543291828534
"COc1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1
",-0.5306,0.7066886981180001,3.9427337786806778
"CC[NH+](CC(C)(C)C(=O)[O-])[C@H]1CCCNC1
",-1.5807,0.632823970671,5.229197940738348
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccc(Br)cc1Br
",3.3108,0.7625197557690001,2.593799091366952
"CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1
",3.6961,0.666693952776,2.1195205435090934
"CC(C)CSCC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
",3.771,0.6819377943680001,4.27719327756812
"Nc1cc(C2CCN(C(=O)C3CCC3)CC2)no1
",1.7629,0.872897777191,2.5149828468063937
"Cc1ccc(-c2nnc(SCc3cccc([N+](=O)[O-])c3C)n2N)cc1
",3.47624,0.318317333373,2.2552822251876314
"O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)C1
",3.4715,0.67552992965,2.67873161631748
"Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(Cl)c1
",3.95882,0.801837612871,1.7531551575892197
"Cc1c(Cl)cccc1NC(=O)CCNC(=O)c1ccsc1
",3.46852,0.866028679225,1.9470185878376436
"Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC2=c3ccccc3=[NH+]C2)o1
",0.42992,0.500831875601,3.218872934371628
"CNc1ccc(CN2CC[NH+](Cc3noc(C)n3)CC2)cc1[N+](=O)[O-]
",0.22862,0.583477574,3.6075218753965768
"O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(-c2nc3ccccc3o2)cc1
",4.0414,0.485902746492,2.0990515278560675
"N#Cc1ccc(CNc2ccccc2Sc2ccccc2)cc1
",5.32158,0.667896024594,1.91153072320008
"O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)Nc1ccc(Oc2ccccc2)cc1
",4.1308,0.593637405612,2.2427779208937584
"Cc1ccc(N)cc1SCCN1C(=O)CNC1=O
",1.22112,0.493310763214,2.5522735798380687
"COc1ccc(C[C@@H](C)CNC(=O)c2cnc3c(C)cccn3c2=O)cc1
",2.62012,0.726564393001,2.657550692676409
"C1CCC([NH2+]CC[C@H]2C[NH2+]CCO2)CC1
",-0.7652,0.6631072268379999,5.438513112800199
"CC(=O)Nc1ccc(Cl)cc1NCC(=O)N[C@](C)(C#N)C(C)C
",2.76478,0.739946947023,2.8099169926952112
"NC(=O)C[C@@H]1CCCCN1C(=O)CCn1ccc2ccccc21
",2.2879,0.921581141643,2.677802983753331
"COc1ccc(O)c([C@@H](C)NC(=O)C2(C#N)CCC2)c1
",2.27188,0.883753763213,2.8547265586184896
"C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)NCCc1cccnc1
",3.386,0.8866204309360001,3.166777952665404
"O=C(COc1ccc(Cl)cc1)N1CCN(CN2CCCCC2=O)CC1
",1.833,0.8039189044939999,2.1146454669458734
"O=C1O[C@H](C(=O)Nc2c(F)cc(F)cc2F)Cc2ccccc21
",2.8241,0.8596904393170001,2.6918144785085776
"C[NH2+][C@@H](c1ccc(F)cc1)C1(C)CCCC1
",2.6403,0.806641220178,3.638574623190768
"O=C(Cn1cnnn1)Nc1ccc(Cl)cn1
",0.3602,0.853138870137,2.2904795790272607
"Cc1ccc([C@H]2CCC[NH+]2Cc2nnc(-c3cccs3)o2)s1
",3.08802,0.788472589484,4.469086751295637
"Cn1cnc(CNS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)n1
",0.9643,0.622116493158,2.8176217580839915
"CO[C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2nc(C)no2)CC1
",2.2246200000000003,0.925115514226,3.21346500678148
"Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc2nc(N3CCCC3)sc2c1
",2.15282,0.61088883313,2.4481086985088165
"COc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1
",4.46932,0.539725832149,2.291725732252233
"COc1ccc2ccccc2c1/C=N/c1ccc(O)cc1
",4.3046,0.6949889095530001,2.0507142383388537
"N[C@H](c1ncc(Cl)cc1Cl)c1cccc2cnccc12
",3.9847,0.75148466771,2.9411767610476383
"C[NH+](C)[C@H]1CC[C@H](NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)C1
",1.2054,0.80725715216,3.887801932756808
"CCc1nc(C[NH2+]Cc2ccc(C)cc2)cs1
",2.27752,0.864434364578,3.1978198000509175
"Cc1c(O)c(C[NH+]2CCC(C)CC2)cc2c(-c3ccccc3)cc(=O)oc12
",3.28882,0.6894524904420001,3.4372536341656934
"COc1ccc(-c2nc(CNC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cs2)cc1
",4.51924,0.609956447706,2.5079799437222365
"CCc1nccn1-c1cncc([C@@H]2CCC[NH+]2C2CCCC2)n1
",1.8871,0.943537674175,4.703881419780244
"O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1Cl
",4.0402,0.657112637979,2.1214726567611457
"CC[C@@](C)([C@H]([NH3+])Cc1cc(C)nn1C)N1CCOCC1
",0.38242,0.8674816933480001,4.117238371856425
"Cc1cc(Cl)ccc1S(=O)(=O)Oc1cc(Cl)ccc1C(N)=O
",3.16842,0.836827395026,2.161816707903837
"COCC(=O)N1c2ncnn2[C@@H](c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1
",3.43942,0.681163604848,3.19321178196681
"CC(C)Sc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC(C)(C)OC3
",3.2417,0.4937614832460001,3.3436102827638585
"CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(C=O)cc1
",3.77592,0.8015242652399999,2.4017851515855
"CC[C@H](CO)NC(=O)N[C@H](C)c1ccc(Cl)cc1Cl
",3.1245,0.772171829737,2.831855748701967
"CCCc1ccccc1N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C
",2.3652,0.856298136163,3.0435718766411424
"O=C(NC[C@@H]1CCCO1)[C@H]1SC(=S)n2c1nc(=O)c1ccccc12
",1.6126,0.8449809308640001,3.612282969387812
"Cc1ccc(NC(=O)NCCCC[NH+]2CCC(C)CC2)cc1C(=O)N(C)C
",1.91332,0.641427866844,3.306689654145714
"CCc1nnc(NC(=O)NCC(=O)Nc2ccccc2)s1
",1.8607,0.790411720574,1.9543313127398605
"CC[C@@H]1CC(=O)N(S(=O)(=O)c2sc(Cl)nc2C)C1
",2.05212,0.86076322427,3.48597234306512
"C[C@H]1C[C@H](C)CN(C(=O)C(=O)Nc2ccc(NC(=O)C3CC3)cc2)C1
",2.4781,0.827069162207,2.7956238096011923
"C[C@]1(CO)CCC[C@@H]1NC(=O)NCCN1CCN(c2ncccn2)CC1
",0.4489,0.694542805888,3.3883813806139624
"Cc1c(NCc2cnc3ccc(C#N)cn23)cccc1OC1CCCC1
",4.4479,0.709341356165,2.671048720232891
"OCCc1cn(Cc2ccc(Br)cc2)nc1C(F)(F)F
",3.2475,0.905607882799,2.432192438748082
"CN1C(=O)c2ccc(C(=O)N[C@H]3[C@H]4CCO[C@@H]4C3(C)C)cc2C1=O
",1.4557,0.8423973098630001,3.548192791982581
"CCOCCC(=O)N1CCC(OCc2ccc(F)cc2)CC1
",2.7599,0.7230379496670001,2.0327783022417023
"C[NH2+]Cc1csc(-c2cscc2C)n1
",1.87322,0.854246417639,3.8692940472306003
"COCC[C@H]([NH3+])C(=O)Nc1cccc(C)c1O
",0.28612,0.660436456291,3.2938472447331586
"CCC(=O)[C@@H](C)NC(=O)C[C@@H]1CCCCO1
",1.4294,0.780582535062,3.015404828037095
"c1ccc2c(c1)SCC[C@H]2[NH2+]C[C@H]1CN(C2CC2)CCO1
",1.6501,0.924682443643,4.154436573617212
"COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2OC)c(OC)c1
",4.2209,0.745858296875,3.2897659643222337
"O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N[C@@H](c1ccc(F)cc1)C1CC1
",4.1552,0.612970554628,2.88160061558202
"COc1cccc(O[C@@H](C)CNC(=O)N[C@@H]2CCCC[C@@H]2OC)c1
",2.7193,0.799354761334,3.12882876483326
"CC(=O)N(c1nc(CNc2ccccc2-n2ccc(C)n2)cs1)C1CC1
",3.76462,0.6991769932330001,2.634263792997965
"CCN(C1CCC([NH3+])CC1)S(=O)(=O)CCOC(C)C
",0.6162,0.7612648272689999,3.4326625181851504
"O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2
",4.6404,0.515771300202,3.5908891766357454
"Cc1ccc(-c2nc(C)c(C(=O)N(C)C)s2)o1
",2.72174,0.818947630221,2.329430126991058
"CC[C@H]1CCC[C@](C[NH3+])([C@H](O)c2c(C)cc(C)cc2C)C1
",3.47376,0.8569807827439999,4.155087818951049
"C[C@@H]1CC[C@H]([NH2+][C@@H]2CCCCC2(C)C)C1
",2.7072,0.718222492516,4.744557941961316
"O=C(NC[C@H]1CCCO1)c1ccn(-c2cccc(C(F)(F)F)c2)n1
",2.7999,0.92602903653,2.705221169027025
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](C2OCCO2)C1
",2.2195,0.4808541912030001,2.95609373444115
"Cc1c(-n2nnnc2Sc2ccc(C#N)cn2)c(=O)n(-c2ccccc2)n1C
",1.878,0.526740160353,2.7159625446626627
"Cc1nc(NC(=O)Cc2coc3ccc(F)cc23)sc1C(=O)OCC(C)C
",4.33082,0.607281131469,2.439266884914945
"O=C1[C@@H]([NH2+]C2CCCCC2)CCCN1Cc1ccccc1
",2.0737,0.90809999496,3.470274482914803
"Cc1ccc(Cl)cc1NC(=O)[C@H](C)S(=O)(=O)c1cccc[n+]1[O-]
",2.08272,0.6748056551,2.98299197540684
"COC[C@@H](Cl)CNCc1cccnc1OC
",1.4336,0.7449512541840001,2.8804577001138436
"CCCN(CC)[C@H](C[NH3+])c1c(Cl)cccc1Cl
",3.0083,0.841400382894,3.4237873785124235
"COc1ccc(F)cc1[C@H](C)NC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",0.8009999999999999,0.8576759180419999,3.7588569240746006
"O=C([O-])CCC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3ccncc3)C2)C1
",0.3429,0.773790654187,3.7678360471027936
"Cc1cccc(NC2CC[NH+]([C@H](C)C(=O)Nc3cc(C)on3)CC2)[nH+]1
",0.5919399999999999,0.754402862379,4.851258099078668
"C[NH+](C)CC[C@H](Nc1cc(-n2ccnc2)ncn1)C(C)(C)C
",1.0235,0.8480917685699999,4.145292001876608
"CC[C@H](CCO)CNC(=O)c1cc(N)c(C)c(F)c1
",1.85472,0.693728586647,2.7990035981542825
"O=C(NCc1ccccn1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21
",2.6795,0.614992131374,2.8545457299971453
"Cn1ncc2c1C[C@H](c1ccccc1)C[C@H]2Cl
",3.43,0.690691371752,3.3416005640426634
"CCN(C(=O)c1cc(C(C)C)no1)[C@@H](C)CS(C)(=O)=O
",1.6932,0.804962180097,3.2434863219320977
"Cc1ccccc1C(=O)N[C@@H]1CCC[C@H](OC(=O)Nc2ccccc2)C1
",4.28472,0.8273059350759999,2.6475309190755
"Cc1cnc(C(C)(C)NC(=O)Nc2ccc(CC#N)cc2)s1
",3.5744,0.883070272478,2.6437372285612835
"CC1CCC(Oc2cc(CNC(=O)NC[C@H]3CCC[C@@H]3O)ccn2)CC1
",2.9993,0.719712101435,3.237236765229347
"N#C[C@@H]1CNCCN1C(=O)Nc1ccccc1C(F)(F)F
",2.03468,0.837329985108,2.9990315719881337
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N[C@H]1C[C@@H](C)N(c2ccccc2)C1
",4.00054,0.608363144947,3.1235953914498613
"O=C(CSc1nc2ccccc2o1)Nc1ccccc1C(=O)[O-]
",1.9221,0.723663338847,2.3487348778689388
"O=C(NCc1ccc(C2=NN=CC2)cc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1
",2.4092,0.869539858938,3.0746154936308017
"CCSc1ccc(Cl)cc1C(=O)Nc1cccc(-n2cnnn2)c1
",3.68,0.684170527599,2.276928456163932
"CC(C)C[NH+]1CCN(c2nc(Cl)ncc2Br)CC1
",1.2534,0.854843051573,4.149438502914991
"CS[C@@H]1CC[C@@H](NC(=O)N(CC[NH+](C)C)Cc2ccc(C)o2)C1
",1.52822,0.798819350791,4.3089963660472135
"O=C(Nc1cccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)c1)c1cc(=O)[nH]c2ccccc12
",2.7172,0.607745178818,2.71071912837734
"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)NCC(=O)N1CCCCC1
",2.1389,0.8721976056540001,3.1582204651195864
"Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H]1[C@H](C2)C1(C)C
",4.086119999999998,0.651643415153,3.4209499731209325
"CN1C(=O)C[C@@H](CNC(=O)CCNC(=O)C2=CC3=CC=N[C@H]3C=C2)N(C)C1=O
",-0.233,0.679721083934,4.148192595576279
"Cc1cnn([C@@H]2CC[NH+](Cc3ccccc3)C2)c1NC(=O)Cc1cccc(Cl)c1
",3.05602,0.649424480078,3.96920094453966
"C=C(C)[C@@H](O)c1cc(F)c(F)c(F)c1
",2.7134,0.57437886882,3.0372567335345737
"COc1ccc(NC(=O)NNC(=O)c2ccccc2I)cc1OC
",2.7749,0.50031999584,1.961415582405632
"CC(C)CNC(=O)c1cccc(C#CCCCCO)c1
",2.5865,0.616481239077,2.1690954657211083
"C[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cncc(F)c1
",3.4951,0.8433324934649999,2.9122287652293477
"Clc1cccc(-c2nnn(Cc3ccc(-n4cccn4)cc3)n2)c1
",3.2275,0.564825871641,2.2088700737624998
"N#Cc1c(NC(=O)CN2CCOC[C@H]2C2CC2)sc2c1CCCCC2
",2.93798,0.8320707063770001,3.066946614788309
"C(=C/c1nc(-c2cccc(-c3csc(C4CC4)n3)c2)no1)\c1ccco1
",5.5009,0.456094208434,2.668032686266858
"O=C(Nc1ccc(Cl)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1
",4.2368,0.774088263857,2.530130351052046
"Cc1ccc(CNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
",3.31172,0.495072195068,1.791973977534152
"COC(=O)c1sccc1-c1ccc([C@@H]2C3=C(CCCC3=O)N=C(C)/C2=C(/[O-])OC)o1
",3.5782,0.533671297243,3.8560584223388688
"COCCS[C@H]1CCC[C@]([NH2+]C2CC2)(C(N)=O)C1
",0.2585,0.6694634611779999,4.735254394065294
"O=C1CCc2cc(OCC[NH2+][C@H]3CCOC3)ccc2N1
",0.3024,0.7787466395899999,3.846551851969206
"CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C)c1C)c(=O)n2C
",1.83586,0.629850549901,2.3339767805254734
"CCCc1cc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)n(C)n1
",2.0773200000000003,0.821905257641,3.0225103150607744
"Cc1cc(N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)nc(C)[nH+]1
",1.83814,0.858202155092,4.0131133445975085
"C[NH2+][C@H](C)[C@@H](C)c1cccc(Br)c1
",2.1343,0.840194439262,3.9450792895107765
"O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC[C@@H]1CCCCO1
",2.8214,0.7440594553000001,4.0429294237425015
"O=C(CCc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)[O-]
",-0.6725,0.6778496282340001,2.8863479871899163
"CCCn1cc(N)cc1C(=O)OCc1cccc(C)n1
",2.54072,0.8482946404080001,2.3685592019848443
"CC(=O)Nc1ccc(C(=O)N(C)Cc2ccc(Br)s2)cc1
",3.7412,0.869309441558,1.986860066055513
"CC(C)NC(=O)CCNC(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1
",1.9479,0.737880380439,2.5493389224806164
"Cc1n[nH]c2ncc(C(=O)NC[C@@H]3COc4ccccc4O3)cc12
",1.83612,0.77231784748,2.9399338968873976
"O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(F)cc1
",4.8845,0.441817667283,2.3499603802793327
"O=C(NC[C@H](O)c1cccs1)c1cc(Cl)ccc1[N+](=O)[O-]
",2.7731,0.648622212741,2.6364867444019264
"CC#CC[C@@]1(C(C)(C)C)CCC[NH2+]1
",1.5419,0.595031339243,5.176718645104009
"O=C(CCn1cc([N+](=O)[O-])ccc1=O)N[C@@H]1CCCc2ccccc21
",2.3404,0.667698633895,2.7107538737265533
"C[NH+](Cc1nccc(N)n1)C1(C(N)=O)CCCC1
",-1.1284,0.66286655718,4.4266551122958875
"CC[NH2+][C@@H](CC)C1[C@@H](C)CCC[C@H]1C
",2.4206,0.714306604115,4.882013952019744
"CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)cc1C
",3.5058199999999995,0.8262331212540001,2.4993565631217542
"CC(=O)Nc1ccc(C#CC2(NC(=O)c3cccnc3)CCCCC2)cn1
",2.9194,0.815395590666,2.659625370122045
"c1coc([C@@H]2CCC[NH+]2Cc2cnc3ccsc3c2)c1
",2.8093,0.7967064954340001,4.503062917310972
"C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C)ccc21
",2.98652,0.57399392044,3.244646791690116
"CCC[NH+]1CCCN(C(=O)NCC[C@H](C)c2ccccc2)CC1
",1.8904,0.8307551791590001,4.012929342445814
"CCOC(=O)C[C@H](C)CNC(=O)c1cc2ccc(Cl)cc2[nH]1
",3.1404,0.7916886984899999,2.6946168442473515
"Cc1nc(-c2cccc(NC(=O)CNc3ccccc3C(=O)N3CCC[C@@H](O)C3)c2)cs1
",3.76602,0.515871100493,2.7219952480979046
"C[C@H](c1ccccc1)[S@@](=O)Cc1cccc(C(=O)N(C)C)c1
",3.3983,0.8310048389069999,2.992975737618268
"CCOc1ccc(Nc2nc(C(=O)Nc3ccc(SC)cc3)cs2)cc1
",5.2596,0.523725717577,2.0355254894636605
"CCC[NH+]1CCc2c(sc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)C1
",2.4607900000000003,0.7060983766429999,4.098030189290647
"CCc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCCC4)nc32)cc1
",3.78169,0.366123501323,2.6348223523549703
"CCC[NH2+]C[C@H](C)Cc1c(C)nn(C)c1C
",1.18894,0.732648492122,4.132356376321359
"O=C(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1
",4.0641,0.755549549271,1.854097814931876
"O=C1CN[C@@H](c2ccccc2)CO1
",0.8741,0.656831933862,2.8942853310496433
"Nc1cc(C(=O)[O-])c(Cl)cc1Cl
",0.9391,0.7035560968600001,2.849861660663421
"C[C@H]1CC([NH+]2CCC(OC[C@@H]3CCCO3)CC2)C[C@@H](C)O1
",1.1853,0.856345842647,4.983551394405622
"Cc1ccccc1[C@H]([NH2+][C@@H]1CCO[C@]2(CCSC2)C1)C(C)C
",3.31022,0.904615824382,5.094254547966812
"COC[C@@H](C)C(=O)N1CC[C@@H](C(N)=O)c2ccccc21
",1.2747,0.910282439854,3.260302427800481
"CCC[NH+]1CCN(C(=O)Nc2cncc3ccccc23)CC1
",1.3772,0.90898246646,3.4609070110329103
"COC(=O)N1CC[C@H]([NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)C1
",1.4293,0.889749625118,4.072671613607488
"Cc1ccc([C@@H](C)NC(=O)NC[C@H](O)c2ccco2)cc1F
",2.82092,0.7896072330789999,2.9470541739360487
"N#C[C@@H](c1ccc(Cl)cc1)c1ccc([C@H](O)c2ccccc2)cc1
",5.07718,0.694224466794,2.754553872397846
"CCC[C@H](O)c1ccn(C[C@@H]2CCCO2)c1
",2.5006,0.830932656617,3.4474364333882663
"CCOC(=O)c1ccc(-c2ccc(C(=O)[O-])o2)cc1
",1.4868,0.7845145401639999,2.2716855182705267
"CC[C@@](C)([C@H](NC)c1ccccc1)[NH+]1CCCCC1
",2.1846,0.832980749496,4.322224526982512
"O=C(OC[C@@H]1[C@H](CO)C1(Cl)Cl)c1ccccc1F
",2.3947,0.6849267557009999,3.330607806938134
"O[C@@H]1CN(c2ncnc3ccsc23)CC[C@H]1N1CCOCC1
",0.9631,0.902261668935,3.3842832009997803
"CN(CCC#N)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
",4.18248,0.786449748522,3.8693406705782
"NC(=O)C1(NC(=O)CCNC(=O)c2ccc3ccccc3c2)CCCCC1
",2.2641,0.731319886933,2.2102704173824765
"CNC(=S)NNC(=O)[C@H]1C=CC=N1
",-0.8793,0.396163095854,4.001658205543569
"Cc1cccc2sc(Nc3ncnc(NN4CC[NH+](C)CC4)c3[N+](=O)[O-])nc12
",1.20372,0.437050296988,3.6224217754318935
"Cc1onc(-c2ccccc2)c1-c1nnc(C[NH+]2CC[C@H](C)C[C@@H]2C)o1
",2.90332,0.774437484533,4.3374430159177635
"CCN1CCO[C@@H](CNc2cc(OC)c(Cl)cc2OC)C1
",2.4898,0.872749317456,2.6850507330725204
"C[NH+]1CCN(c2ccccc2NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
",2.0318,0.486538720009,2.8919069665488912
"Cc1cccc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)n12
",1.67072,0.577343188168,2.565846389527674
"CC(C)[NH+]1CCN([C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)CC1
",-1.2923,0.716461915777,4.189384325260136
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1cc(F)c(F)cc1Cl
",2.361,0.809528697181,3.9808815762668415
"CSc1nc([O-])c(C(=O)N[C@@H](C)CCC(C)C)cc1C#N
",2.30328,0.815897928459,3.4826664715713083
"O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@@H]1C[C@@H]2C=C[C@H]1C2
",1.1657,0.859482717122,5.035017878361042
"Cc1ccc(-c2cc(=O)[nH]c(-c3ccccc3F)n2)cc1
",3.55142,0.761305982727,2.0789720819706314
"CC[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(C(F)(F)F)nc1
",1.7722,0.915820805965,4.40413377935342
"O=C([O-])CCn1cc(C[NH+]2C[C@@H](C(=O)[O-])[C@H](c3ccncc3)C2)cn1
",-3.0335,0.594313534319,5.138172437603659
"O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
",1.8825,0.60250633545,3.6665801228641235
"CC1(C)CCC[C@@H]([S@@](=O)c2ccccc2F)[C@H]1[NH3+]
",2.1225,0.882117872499,4.256584833136754
"C[C@H]1[C@@H](C)N(C(=O)NCCc2ccc(N(C)C)cc2)CCS1(=O)=O
",1.5121,0.8993233185160001,3.441384600465764
"COc1ccccc1NC(=O)c1cc(C)n(Cc2ccccn2)c1C
",3.80914,0.747638451603,1.95428720584078
"C[C@@H](Cc1cccs1)N(C)c1ccc(N)cc1
",3.3977,0.821170414066,2.723926383529145
"Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)on1
",4.32064,0.7424321948829999,2.187891347261198
"COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)c1OC
",3.3331,0.7539117216910001,3.445584109680457
"CC(C)CC[C@@H](C)NC(=O)CN1CCO[C@H](CO)C1
",0.6204,0.72627952456,3.01314257431979
"CC(C)Oc1ncccc1NCc1c[nH+]cn1C1CC1
",2.4314,0.879027111317,3.4574510180635034
"CNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
",1.1583,0.90501193276,2.2727842700152543
"COC(=O)c1ccccc1N/N=N/c1nc2ccccc2s1
",4.1937,0.427418968671,2.429980809109834
"C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ncccn2)cc1OC
",4.21462,0.385967011292,3.0624062886397585
"O=C(N[C@@H]1CCOc2ccccc21)c1ccc(-n2cnc3ccccc3c2=O)cc1
",3.6393,0.557889271093,2.607041614147059
"CC[C@H]1C=CCN1C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
",3.4581,0.811373263989,3.2986571642388585
"CO[C@@H]1CCCC[C@@H]1[NH2+]Cc1cccc(C)c1
",2.01602,0.851320614022,3.9055685389249235
"C=CCOc1ccc(/C=C2\C(=O)N(Cc3ccccc3)C(=O)C(C#N)=C2C)cc1
",4.0438800000000015,0.412522150551,2.339995503134734
"C[C@H](c1ccccc1Cl)N1CCN(c2ncnc3nc[nH]c23)CC1
",2.8895,0.786301869369,2.88697235842586
"COc1ccc(C(=O)NC(C)C)c(F)c1
",1.9725,0.834164480358,1.6379369649577633
"CCC(CC)n1ncc(N)c1C
",2.13482,0.751843970113,2.8032708883309136
"Cc1cc(C)c(-n2cccn2)c(CN2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)c1
",3.19274,0.548655139545,2.9045052420639355
"Cc1nnc2ccc(N3CCC[C@@H](C[NH+]4CCN(c5ccccn5)CC4)C3)nn12
",0.44922,0.708865250447,3.9545880282187587
"COC(=O)C1(NC(=O)CCc2nnc(-c3ccsc3)o2)CCCC1
",2.3327,0.805495472149,2.656678288939851
"CCOc1ccccc1C(=O)Nc1cc(C)nn1-c1ccccc1
",3.83172,0.7525334626479999,1.829366583254231
"CCCCN(CC(F)(F)F)C(=O)c1cccc(OC)c1F
",3.6389,0.7313657443170001,2.254933455597005
"COC(=O)/C=C1\S/C(=N\c2ccc(F)c(F)c2)N(Cc2ccccc2)C1=O
",3.7848,0.573087192201,2.438734463862314
"N#C/C(=C/c1ccncc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",1.27468,0.652925875988,2.186353715281527
"O=C(Nc1ccccc1)C1CCN(C(=O)c2c[nH]c3c[nH+]ccc23)CC1
",2.4729,0.7611731989920001,2.852974428734916
"COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc(OC)c1OC
",2.6812,0.83366562629,3.4718655961939437
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)[C@]1([NH3+])CCOC1
",-2.6257,0.603471830068,5.134632589900009
"Cc1cc2ncc([C@@H](C)NC3CC[NH+]([C@@H](C)c4ccccc4)CC3)c(C)n2n1
",2.80524,0.713107703547,4.2142704358129635
"O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccs1)c1ccccc1Cl
",4.5403,0.379374123024,2.56542909304747
"CC[C@@H](C)C[NH+](CC)C[C@@H]1C[C@H](C)CC[C@@H]1[NH2+]C
",0.9353,0.686362302431,5.879698005016049
"CCOC(=O)C1CCN(C(=O)NCc2ccc(N3CCC(C)CC3)[nH+]c2)CC1
",2.2217,0.785815712456,3.101415236970356
"C/[NH+]=C(/NCCNc1nccc(C(F)(F)F)n1)N1CCc2ccccc21
",0.626,0.429083696691,3.14348790942208
"CN(CC(F)F)C(=O)NCCNC(=O)C1CC1
",0.4191,0.684424668366,2.4109188895328644
"C[NH+]1CCC([NH2+]CC(c2ccccc2)c2ccccc2)CC1
",1.0590000000000002,0.834405241993,3.766920990322852
"CNC(=O)CSc1nnc(COc2ccccc2C)n1-c1ccccc1
",2.99282,0.642830827325,2.0410159510021213
"COc1ccc2c(c1)c1ncn(CC[NH+]3CCN(Cc4ccccc4)CC3)c(=O)c1n2C
",1.2975,0.5047809179199999,3.2841289880535047
"COc1cc(C[NH+]2CCC[C@H]2c2cnn(C)c2C)ccc1F
",1.79622,0.940364117633,4.301947079602567
"O=C1N=C([O-])/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1cccc(Br)c1
",1.7399,0.416144249959,3.4138981032101627
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](N1CCOCC1)CC2
",0.6252,0.866701150926,3.541969841667825
"CCNC(=O)c1cccc(C[NH2+]C[C@@H]2CCC[C@@H](C)C2)c1
",2.326,0.8303829005159999,3.697556896197857
"COc1ccccc1[C@@H](CNC(=O)c1n[nH]c2ccccc12)[NH+]1CCCC1
",1.7213,0.627742098168,3.714928351160496
"C[C@@H]([NH2+][C@H](C)c1ccc(F)cc1Cl)c1ccc(F)cn1
",3.3988,0.902406763304,3.875451798429851
"CC(C)n1ncc2cc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)cnc21
",3.8951,0.625558506728,3.033342642224836
"C[NH2+]CCNc1cc(Cl)ccc1C
",1.25352,0.710998745919,3.1109935961626722
"CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cc1cccc2ccccc12
",1.4621,0.892051251664,3.465685684091307
"O=C(Nc1c(F)cc(F)cc1F)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",0.92,0.826538898777,3.85360341441648
"Cc1c(N)cccc1O[C@@H]1CCO[C@]2(CCSC2)C1
",3.01072,0.836312096557,4.1932488566431285
"CN(C)C(=O)c1ccc(CNC(=O)Nc2cnn(C(C)(C)C)c2)cc1
",2.6616,0.892213983351,2.278513453371213
"CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2csc(-c3ccccc3)n2)cc1
",4.6975,0.530272746981,2.7176651673180263
"O=C(NNc1ccccc1F)Nc1ccc(S(=O)(=O)C(F)F)cc1
",2.9706,0.709550196411,2.1872950417522574
"O=Cc1c(F)ccc(Br)c1Br
",3.1632,0.562828014889,2.599350468923223
"CC[NH2+][C@@H]1CCCCCC[C@H]1N1CC[NH+]2CCCC[C@@H]2C1
",0.4141,0.791144605579,5.598930375815541
"O=C1CN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)[C@@H]2CCCC[C@H]2N1
",0.2268,0.7216113581300001,4.495863862725423
"CNC(=O)c1cccc(CCNCc2c[nH]nc2-c2cccs2)c1
",2.8301,0.575376607914,2.588457199594414
"Nc1ccc(F)cc1NC(=O)COCc1ccco1
",2.1562,0.813857326229,2.0966745845501595
"Cc1cccc(CN2CCc3nnc([C@H](C)NC(=O)C4CC4)n3CC2)n1
",1.62702,0.8906839047380001,2.8956832880337484
"Cc1noc(C)c1CN1C[C@@H]2CC[C@H](C1)N(Cc1[nH+]ccn1C)C2
",1.54044,0.8611935174809999,5.041129121407678
"Cc1[nH+]c([C@@H]2CCCN(C(=O)c3ccccn3)C2)nc2c1CCCN2CCc1ccccc1
",3.61422,0.590110814499,3.5340489537480893
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(=O)n(-c2ccccc2)n1
",2.0986,0.4220783255,2.117626960485788
"C[C@H]1CCN(C(=O)c2cccnc2OCC(F)F)[C@@H]1C
",2.596,0.850899984234,3.306702148080202
"CCC(=O)N1CCc2cc(C(=O)N[C@H](C)c3cc(C)sc3C)ccc21
",4.1550400000000005,0.8597586380169999,2.756609825490651
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1/[NH+]=C/c1cc([N+](=O)[O-])ccc1[O-]
",0.2477,0.48823902148,5.003461403186887
"COCCCC(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
",1.9551,0.780505492445,3.2059679058760544
"COc1ccc(CN(C)C(=O)CN2CCC[C@H]2C[NH+]2CCCCC2)cc1F
",1.3259,0.7864680851899999,3.783337524265873
"CCOC(=O)CC[C@H]1CCCC[NH+]1Cc1ccsc1
",2.0288,0.813327214157,4.433010121388106
"O=C(CSC1CCCCC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
",3.0106,0.749054386058,3.091471515221864
"CCOc1ccc([C@@H]2C[C@H](c3cccnc3)Nc3nnnn32)cc1
",2.6131,0.79301990824,3.46033438961486
"Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCOCC2)cc1
",1.39392,0.758011731953,2.668830216189333
"O=C(NCc1nnc2ccccn12)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",2.5513,0.731873424597,2.6183909574623634
"O=C(COc1ccc2nccnc2c1)Nc1ccccc1Cl
",3.3007,0.788429648117,1.8533534052636789
"CCCc1nc2c3cc(OC)c(OC)cc3n(Cc3ccc([N+](=O)[O-])cc3)c(=O)n2n1
",2.9704,0.328323181447,2.5106373906050496
"Cc1cc(CN2CC[NH+](C[C@H]3CCOC3)CC2)ccc1Br
",1.49452,0.891211081312,3.9914463130413136
"O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC(n2cccc2)CC1
",2.2169,0.778515130103,3.216426919075502
"COc1cc(/C=N/NC(=O)C[N+](C)(C)C)cc(OC)c1OC
",0.8687,0.46795413485,2.4273413493640703
"COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
",4.3329,0.741584035018,2.8965584986596866
"CC(=O)NCC(=O)N(CC[NH+](C)C)Cc1ccco1
",-1.1112,0.6935050890790001,3.324561073702032
"CCOc1ccc(C2=CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)cc1
",4.1416,0.7413303860070001,2.2459500863563893
"COCCNC(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1
",2.734,0.8061357800489999,1.9062020214945448
"O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](n2cncn2)C1
",1.2816,0.8446596874850001,3.200808116612823
"COc1ccc(C[C@@H](C)[NH2+]Cc2cccc(F)c2)cc1
",2.5289,0.858980480626,3.1213565181326586
"CC(C)CNC(=O)C(=O)Nc1cccc(CO[C@H]2CCC[C@@H](C)C2)c1
",3.4926,0.757625140623,2.885705281173097
"C[C@H](Sc1nnnn1C1CCCCC1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
",4.5264,0.52661452429,2.8330637189363106
"O=C(N[N-]S(=O)(=O)c1cnc(Cl)c(Br)c1)c1cccc(Cl)c1
",3.5583,0.5862999142809999,3.189664895648296
"Cn1ccc2ccc(NC(=O)C(=O)NC[C@@H](O)C3CCCC3)cc21
",1.7841,0.7532319228640001,2.8542465083935387
"C/[NH+]=C(/NCCc1nc(C(C)C)no1)N[C@H]1CCC[C@H](C)C1
",0.5598,0.557797786838,4.05195253865964
"C[C@H](NC(=O)c1ccnc(-n2cncn2)c1)c1ccc(OC(F)F)cc1
",2.7547,0.7278394574339999,2.7677186310690907
"CCCC(=O)Nc1cccc(NC(=O)N(C)[C@H](C)c2cc(F)ccc2F)c1C
",5.23672,0.683987852999,2.6871306560678505
"CC(=O)[C@H](Cl)Cc1ccccc1Cl
",3.0789,0.702127505914,2.554193809939175
"COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccnc2)cc1
",3.3995,0.786579604148,3.269486204579706
"CCCCC(=O)N1CSC[C@H]1C(=O)NC[C@@H]1CCN(c2ccccc2)C1
",2.7208,0.7923201287,3.058807842152424
"CCc1ccc([C@H](CO)NC(=O)[C@@H]2CC(=O)N(CC)C2)cc1
",1.267,0.840939926781,2.8616619923471465
"Cc1ccc(CSCC(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1
",1.5966200000000002,0.817005154495,3.0547297971559684
"Cc1cccc(-n2ncc3c2ncn2nc(-c4cccc(F)c4)nc32)c1
",3.57772,0.478992884435,2.3791098538361304
"O=C(C[C@H]1CCOc2ccccc21)Nc1ccc(Oc2cccnc2)nc1
",4.1638,0.7097897781550001,2.779994417372764
"FC(F)(F)c1ccc(N2CCC[C@@H]([NH2+]Cc3ccc4c(c3)OCCO4)C2)nc1
",2.604,0.863906384205,3.605948222419629
"Fc1ccccc1C[NH+]1CCC[C@@]2(CCN(Cc3ccccn3)C2)C1
",2.2917,0.923370794684,4.444613050637155
"CCC(=O)N1CCC[C@H](C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1
",0.2805,0.767115858018,3.1621167747403662
"CCOC(=O)c1cc(=O)c2c([N+](=O)[O-])ccc(OC)c2o1
",1.8865,0.483615120635,2.3820484787317633
"C[C@H]1COC2(CCN(C(=O)[C@@H]3SCCc4sccc43)CC2)O1
",2.8325,0.783143820055,4.366579175025649
"COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)ccc1O
",2.2328,0.8227400513330001,3.250381731845165
"Nc1[nH+]cccc1C[C@@H]1CCCc2cccnc21
",2.1405,0.877151233552,3.961526334356845
"CC[NH+](Cc1nc2c(N)cccc2o1)C[C@@H](C)C#N
",0.97448,0.795461224137,4.636348039319231
"CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(F)cc2F)C1
",4.69312,0.68763494568,2.8091161146465615
"COc1ccc(Br)cc1/C=C/C(=O)N1C[C@H](C)C[C@@H](C)C1
",3.9754,0.7438173856129999,2.9378910871792883
"O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1[NH+]1CCOCC1)c1ccc(Cl)cc1
",2.4826,0.6689032701959999,4.018674570913286
"Cc1ccc(NC(=O)Cn2c(CCNC(=O)c3ccccc3)nc3ccccc32)c(C)c1
",4.26434,0.444673625068,1.9823704380481109
"Cc1nn(C)c(C)c1C[C@H](C)Nc1nc(-c2ccncc2)nc2c1CCC2
",3.4207400000000003,0.737704605917,3.090422039750388
"C[C@@H]1CCN(C(=O)C(=O)Nc2cccc3ccccc23)C[C@@H]1O
",2.0076,0.795454065457,2.8751959481478035
"COC(=O)[C@@]1(F)CCN(C(=O)c2ccncc2Cl)C1
",1.4622,0.780198172852,3.1330304168107395
"Cc1ncncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccncc1)C2
",1.55682,0.8277854229899999,3.98184588714888
"COc1ccccc1-n1cnn(C[NH+](C)CCc2ccccc2)c1=S
",2.12679,0.662298823029,3.5378331532498475
"Cc1cnc(-c2cccc(NC(=O)N3CCC[C@H]4CCC[C@H]43)c2)o1
",4.44642,0.849102590227,3.0916202555798806
"O=C(N[C@@H]1CC[NH+]2CCCC[C@H]12)C1=Cc2cc(Cl)ccc2OC1
",1.4417,0.868578154504,4.645412504938843
"CCc1ccc2nc(NC(=O)NC[C@@H](Cc3cnn(C)c3)C(N)=O)sc2c1
",2.0579,0.5789160286689999,2.9862237695994853
"Cc1cc(NC(=O)[C@@H]2Cc3ccccc3O2)no1
",1.92522,0.881321413776,2.6094682010532857
"Cc1cc(C)c(NNC(=O)c2cnn(-c3ccccc3F)c2)c(C)c1
",3.69356,0.693688680153,2.3036507966162034
"Cc1cc(C)cc(N(C)CC(C)(C)CS)c1
",3.69564,0.7600002603939999,2.7399177061175632
"CCCc1cc(NC(=O)c2ncccc2C(F)(F)F)n[nH]1
",3.0283,0.901106025599,2.5374070156576334
"CCc1noc(-c2n[nH]c3ccccc23)n1
",2.1753,0.711721613478,2.329338982713306
"COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1
",2.7068,0.73790617925,2.4716137548742854
"CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)Cc1ccon1
",3.9348,0.8241912633570001,3.2183654960345205
"CC[C@H](NC(=O)COc1ccc(Br)cc1)C(=O)OC
",1.8957,0.814343691454,2.2797318961006803
"CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O
",3.9162,0.6912624384360001,3.150209086999608
"CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ncn(C)n3)cc2)CC1
",1.1657,0.854010049225,2.394796612751332
"C[C@H](CNC(=O)Nc1ccc(C(N)=O)cc1)N1CCc2ccccc21
",2.3582,0.7826082482,2.5295213710179945
"CCO[C@H]1C[C@H](NC(=O)C(=O)Nc2cccc([S@](C)=O)c2)C12CCC2
",1.8264,0.786181760007,4.207209947262477
"CCCNC(=O)c1cccc(C(=O)N2CCS[C@H](C)[C@H]2C)c1
",2.7924,0.922180419447,3.0351338712878797
"Oc1ccc(CN[C@H]2C[NH+]3CCC2CC3)nc1
",-0.4461,0.689459963566,5.1762609285256005
"O[C@H]1CCC[C@H]1n1cccn1
",0.969,0.660138584845,3.325002362062916
"CNC(=O)[C@@H]1CCCN1C(=O)CN1CCN(c2ccc(OC)c(OC)c2)C1=O
",0.6828,0.7851281302240001,2.7705390179488862
"COC(=O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1
",1.7362,0.394850910644,2.2477994259919143
"Cc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)nc1
",2.04704,0.806804280547,2.0492690037430634
"NC(=O)CONC(=O)[C@@H]1COc2ccccc21
",-0.3043,0.7264501107539999,3.0391571527599157
"C[C@@H](C#N)Nc1ccccc1CCC(F)(F)F
",3.5054800000000004,0.856719901002,2.92704757918132
"CCOc1ccc(C[NH+]2CCC[C@@H]2c2cc[nH]n2)cc1
",1.7284,0.8769127887739999,4.538366346254907
"CCCCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1F
",4.1651,0.450453309657,1.875040381487146
"COc1cccc([C@@]2(C)NC(=O)N(C[C@H](O)c3ccc(Cl)cc3)C2=O)c1
",2.8492,0.782940422479,2.8769569959985777
"Cc1ccc(N2CC[C@H](/C([O-])=N/S(=O)(=O)CCCF)C2=O)cc1C
",1.10454,0.571907377029,3.658125224021802
"COC(=O)C(C)(C)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)nc2)C1
",2.3349,0.60878238613,3.025128948111555
"CC[C@@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1
",3.23962,0.455437470269,2.9104894893178948
"O=C(CCCn1cnnn1)N1CCC2(CC1)OCCC[C@H]2O
",-0.0142,0.8647431530700002,3.8728071432562428
"CC[C@@H](C)[C@H](NC(=O)[C@H](C)N1C(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@H]3[C@@]2(C)C1=O)C(=O)[O-]
",-2.9758,0.426174742437,5.122012422385653
"C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2
",2.7384,0.830213456242,2.4778161170079787
"Cc1cc(NC(=O)C2CC2)ccc1S(N)(=O)=O
",0.99092,0.854517261327,1.8832911972251711
"CN(C)[C@H](C(=O)NCc1ccon1)c1ccc(F)cc1
",1.7328,0.910901505455,2.7885446904866207
"Cc1ccn2nc(NC3C[C@@H]4CC[C@H](C3)[NH2+]4)nc2c1
",0.7064199999999999,0.848199245569,5.4853004490410076
"C[C@H](c1ccco1)[NH+](CCC(=O)Nc1cc(N)ccc1F)C1CC1
",2.138,0.6827760489460001,4.038957067126543
"C[C@@H](NC(=O)C(C)(C)C)C(=O)NC[C@@H](O)c1ccc(Cl)cc1
",2.0404,0.778130874261,2.788549603774724
"COc1cccc(N2CCN(C(=O)CSc3ncnc4c3sc3cccc(F)c34)CC2)c1
",4.4331,0.30529753478,2.5027964818500315
"Cc1cc(O)c(C[NH+]2CCCCC2)c2c1C(=O)/C(=C\c1cc3ccccc3o1)O2
",3.63182,0.653190113979,3.746767668773973
"Cc1c(C(=O)N[C@H](C)CCc2ccccc2)nnn1-c1nc2c(s1)CCCC2
",3.66212,0.672744096425,2.930103777975185
"CC(=O)N1CCc2cc(C(=O)OCCc3cccs3)ccc21
",3.0566,0.8052929927670001,2.176536543999944
"Clc1cc(Cl)c2c(c1)C=C(C[NH+]1CCCC[C@H]1c1ncon1)CO2
",2.9623,0.897838094831,4.856439156678782
"Cc1c(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
",2.96232,0.6156204370539999,3.2790739073888884
"NNC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3ccccc3)cc2)C1
",1.9609,0.4915561631600001,2.3805688680753274
"Cc1ccccc1[C@H](CO)Cc1ccc(Cl)c(Cl)c1
",4.620419999999998,0.833636424677,2.4298867023974324
"Cc1nc(-c2ccncc2)nn1C(=O)c1ccccc1
",2.33702,0.7132494548199999,2.2035057158158398
"CC1=CC(C)(C)N(C(=O)CSC#N)c2cc(C)ccc21
",3.7378,0.7555559009909999,2.921215795391438
"COC1=CC2=NC(C(=O)[O-])=C[C@@H]2C(OC)=C1
",-0.2348,0.6801387085780001,4.582080916897062
"[NH3+]C[C@@]1(C[C@H]2Cc3ccccc3S2)CCc2ccccc21
",3.2196,0.91082466983,3.9236926530216767
"COc1cccc(N(C)Cc2ccc([N+](=O)[O-])c(N)c2)c1
",2.822,0.5157544800770001,2.1363412331642646
"COC(=O)[C@H]1C[C@H]1C(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1
",-0.5167,0.708080660548,4.191850227419476
"C[C@H]1OCC[C@H]1C(=O)N1CCC(Nc2ccc(F)cc2)CC1
",2.6536,0.929855629535,3.044596742842554
"CC(=O)Nc1ccc(-c2nccn2Cc2cn(C)nc2C)cc1
",2.59872,0.8032240134119999,2.2623506605477988
"CN1C[C@H](Nc2ncc(Cl)cc2F)CCC1=O
",1.9068,0.885645605799,2.9807775087337287
"CC[NH2+][C@H]1CCN(C[C@@H]2CCOC2)[C@H](C)[C@@H]1C
",0.7051,0.7987662323360001,4.884916395536582
"O=C([O-])c1ccc(C[NH2+]CCCc2ccccc2)s1
",0.8078,0.772519837113,3.4610587337343084
"O=S(=O)(N1CCOCC1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O
",0.1888,0.828230143643,3.492754325894122
"CC(C)CCn1ccc(NC(=O)NNc2ccccc2F)n1
",3.2169,0.70662472272,2.3611536301396114
"O=C(C1=Cc2cc(F)ccc2OC1)N1CCC(OC2CCCCC2)CC1
",3.9418,0.7926279479170001,2.5982416352126485
"CC(=O)N1CCC(CCC(=O)Nc2cccc(C)c2C(N)=O)CC1
",2.07112,0.8686072902770001,2.137553783010997
"O=C(N1CCC[C@](O)(CO)C1)C1(Cn2cccn2)CC1
",0.0091,0.836788519112,3.4237147454316745
"O=C(Cc1ccccc1Cl)NCC1CCN(C(=O)c2ccncc2)CC1
",2.9461,0.870395553214,2.044198720232892
"CC[C@@](C)([C@H](NC)c1ccc(Cl)c(Cl)c1)[NH+]1CCCC1
",3.1013,0.842482215175,4.51094242780048
"O=C(c1ccccc1)c1ccc2c(c1)=[NH+][C@H](c1cccc(NC(=O)[C@H]3CCCO3)c1)[NH+]=2
",-0.8521,0.499291150042,4.032835077423877
"COc1ccc(C[NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)cc1O
",0.8742,0.7523030970100001,4.1663636322032565
"CN(C)C(=O)c1cccc(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c1
",4.5251,0.605323725386,1.857817058273364
"Cc1cc(C)nc(SCc2ccc(C(=O)Nc3nc(-c4ccncc4)cs3)o2)n1
",4.7495400000000005,0.337584879453,2.4913781083344126
"CN1CCO[C@@H](CNc2nccn(C(C)(C)C)c2=O)C1
",0.7408,0.899796279694,3.2125729921849224
"CN(C(=O)N[C@H]1CCc2c(O)cccc21)[C@H](c1ccc(F)cc1)C1CC1
",4.3113,0.823891324654,3.308199909591834
"Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1ccccc1
",2.5926400000000003,0.5307965686199999,2.183446755222354
"CCC(=O)N1CCCN(Cc2cc(Cl)ccc2Br)CC1
",3.5468,0.804274204544,2.007016344841988
"COCc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1
",2.2608,0.8271272016660001,3.067975795992268
"COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1
",-1.2013,0.73954169788,3.3461571950065463
"O=C([O-])[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1
",-0.1851,0.7789566694869999,3.2804807423517017
"CCc1ncc(CN(C)C(=O)c2cccc(NC(=O)c3cccs3)c2)s1
",4.2915,0.660082249384,2.3187904042245755
"O=C(CS[C@H](c1ccccc1)c1ccc(Cl)cc1)N[C@@H]1CCCNC1=O
",3.5574,0.775965168248,2.991463842152424
"Cc1c(C(=O)NCC[NH+]2CCCCC2)cnn1C(C)C
",0.57102,0.8437084980239999,3.824430355830998
"O=C(N/N=C/c1cccs1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
",2.8103,0.419047453864,2.4580883223846666
"Cc1cc(C)n(C[C@@H](C)CNC(=O)C(=O)Nc2nnc(C(F)(F)F)s2)n1
",1.76124,0.763449311196,3.1716732197236785
"CCOC(=O)[C@@]1(CC)O[C@@]1(CC)C(C)C
",2.5333,0.5203247662780001,4.0232974596583615
"Cc1cc(C(=O)N[C@@H]2CCc3c(F)cccc32)no1
",2.53942,0.900744158984,2.726703296495158
"C[C@H](c1nccn1C)S(N)(=O)=O
",-0.2304,0.720987801513,3.306549346967396
"CCC[C@@H](O)c1ccn(Cc2cncn2C(C)C)c1
",3.1473,0.855833190131,3.379764206025879
"C[C@H](NC(=O)C(C)(C)C)c1nc(CC(=O)Nc2ccccc2)no1
",2.4741,0.876871166639,2.6995225881960887
"C=C(C)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2
",3.0679,0.784048864641,3.016897846673489
"CCn1c2ccccc2c2cc(N[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc21
",3.2603,0.6855318484980001,3.1805781118168257
"O=C(COc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1ccc(Cl)cc1Cl
",3.9197,0.684431349454,2.4404188848127912
"C[C@@H](NC(=O)NCc1ccccc1Cl)c1cccc(Br)c1
",4.6629,0.774386034505,2.2577114892654784
"Cc1ccc(CNC(=O)CCNS(C)(=O)=O)cc1F
",0.68962,0.82267813519,1.9305041471444253
"C[C@@H]([NH2+]CCCNC(=O)C1CCC1)C1CCCC1
",1.4349,0.669343963457,3.578254243517608
"O=C(/C=C/c1cccs1)Nc1cc([N+](=O)[O-])ccc1Cl
",3.9616,0.509459007974,2.167950685501326
"Cc1c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2cc(=O)n1Cc1cccs1
",3.5521199999999995,0.584040305665,2.53350692415064
"O=C(Cn1c(-c2ccccc2)noc1=O)NC1CC[NH+](C2CC2)CC1
",-0.1708,0.815228460724,3.4604031592535645
"O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1cccnc1[S-]
",3.0399,0.8538239541320001,3.739174646372655
"C[C@@H](NC(=O)N1CCc2nn(C)c(=O)cc2C1)c1ccccc1Cl
",2.2626,0.908536731447,2.8824433375959444
"Nc1ncccc1OC(F)(F)F
",1.5624,0.7158374245870001,2.238815119100145
"O=S(=O)(NCC(O)(c1cccs1)c1cccs1)c1cc(Cl)ccc1Cl
",4.3308,0.581762725207,2.7770329944184
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[C@H](O)c2ccccc2)c1
",3.491,0.8424876926289999,2.7710801248967063
"O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCc2[nH]c3ccccc3c2C1
",1.7913,0.6978129832850001,2.5853306215857383
"CCCN(CC1CC1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O
",2.41062,0.7621787301549999,2.754536244023324
"Cc1nc2cc(C(=O)[O-])ccc2n1C[C@@H](C)O
",0.08902,0.8365025220610001,3.208877010619446
"O=C(NCC[C@@H]1C=c2ccc(F)cc2=[NH+]C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",-1.6962,0.567593445017,3.630314517457309
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",2.5316,0.900381692605,3.6792874301354512
"COC(=O)CC1CCN(c2ncnc3sc(C)cc23)CC1
",2.77922,0.811386864948,2.4359928512014
"CCc1nn(C)c(OC)c1CNS(=O)(=O)c1cc(F)c(C)cc1F
",2.05622,0.860695332093,2.7166965059130956
"CCCOc1ccccc1NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",3.83132,0.7922697307359999,1.9421876910261415
"O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",2.8928,0.6053850677,2.0234920698734697
"CN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
",1.8823,0.6854991788150001,3.0192195185873403
"Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCOCC4)cc3N2)cc1
",3.3242199999999995,0.833816934177,3.659131813612381
"COCC[C@@]1(C)CC(=O)NC(=O)[C@H]1c1ccccc1
",1.8595,0.8471136382179999,3.3097010146457926
"CN(C)c1ccc(/C=N/NC(=O)[C@H]2CCCO2)c(Cl)c1
",2.0351,0.6862392100139999,2.8523705146624447
"NC(=O)COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1
",1.0121,0.636621171503,2.156671171171226
"CCOc1ccc(C(=O)Nc2sccc2C(=O)NC2CC2)cc1OC
",3.2999,0.780435962599,2.0231257416711483
"CCC(C)(C)[C@@H]1CC[C@H](C[NH3+])[C@H]([NH+]2CCCCCCC2)C1
",2.2984,0.7991736002159999,5.228128510641161
"C[C@@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1cccc(Cl)c1
",2.5164,0.923986228154,4.079392572604503
"COC[C@@H]1OC[C@@]2(C)[C@H]3CC[C@@H](O)[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)[C@]3(C)CC[C@H]2O1
",3.003,0.646257768446,4.447597204467373
"CC[NH2+][C@H]1CCC[C@H]1CCN1CCO[C@H]2CCC[C@@H]21
",1.3818,0.8239514551379999,4.682789004473291
"Cc1c(C(=O)Nc2cnn(C[C@H]3CCCO3)c2)oc2c1C(=O)CCC2
",2.73482,0.917599030687,3.1056004609421546
"N#Cc1ccc(C(F)(F)F)cc1O
",2.28268,0.67785374958,2.2234460848504547
"CCN(CC(C)(C)O)C(=O)Cc1ccc(NC(C)=O)cc1
",1.8069,0.845688516406,2.1689315325200815
"CC(C)(C(=O)N1CCN2C(=O)NC[C@@H]2C1)/C(N)=N/O
",-1.005,0.271161739035,3.5288669465705733
"CCC[NH+]1CCN(C(=O)C[NH+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)CC1
",0.29824,0.7185358199699999,4.8341715109089645
"Cn1cc2c(C(F)F)cc(=O)n(CCC(=O)Nc3ccc(OC(F)F)cc3)c2n1
",3.3028,0.593828368478,2.7317849215212267
"C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1
",1.6466,0.744474840244,2.715532151260499
"Fc1ccccc1-c1cnnc(NCCc2cscn2)n1
",2.7888,0.780049381669,2.540664712243583
"CCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1[N+](=O)[O-]
",4.49964,0.377157388456,2.252363685757937
"COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H](c1ccccc1Cl)[NH+](C)C
",0.6116,0.631096216952,3.3252222888163896
"Nc1nc(CSc2ccc(F)cc2F)nc2sc3c(c12)CCCC3
",4.7228,0.65380930133,2.5251438407793163
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
",3.01352,0.7604165451100001,2.519348174694617
"CSc1ccc(NC(=O)N(C)CC2CC2)cc1
",3.2822,0.817607438756,1.9910423592546331
"C[NH2+]Cc1ccc(COC[C@@H]2CCCC[NH+]2C)nc1
",-0.6414,0.7490365926479999,5.170622429080415
"CN(CC[C@@H]1CCCC[NH+]1C)C(=O)NCc1ccc(F)c(Cl)c1
",2.0778,0.8478906796439999,4.067696846816443
"CCn1cc(C(=O)Nc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
",2.4763,0.677150266057,2.4488217423959355
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",1.2572,0.6987468284899999,5.379668916038412
"CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)[C@H](C(=O)[O-])C1
",1.4719,0.812140014321,3.11802855458764
"O=C(COC(=O)c1ccc(O)cc1)Nc1cc([N+](=O)[O-])ccc1Cl
",2.7493,0.483285887223,1.8698258109830248
"CCn1ccc(C(=O)N2CCO[C@](C)(C(=O)N3CCOCC3)C2)n1
",-0.0071,0.798481452014,3.249867775361865
"CCN(Cc1ccccn1)C(=O)Nc1cc(F)ccc1N1CCCCC1
",4.265,0.835091043797,2.161110104848275
"O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1
",0.3101,0.621846468858,2.927427149996753
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",3.09844,0.78360150682,3.2161566391962646
"C=CCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
",4.1668400000000005,0.5200715416080001,3.070799428699911
"C[C@@H](c1cccnc1)N(C)c1nccc(C(F)(F)F)n1
",3.0878,0.856548841968,3.0989011040730343
"CCc1cc(N2CCC(CC(=O)NC)CC2)n2nc(C)c(C)c2n1
",2.26104,0.936491426783,2.7007113344148177
"C[C@H]1C[C@@H](C)C[NH+](CCCCNC(=O)N[C@@H](C)CO)C1
",0.0074,0.5123877959600001,4.7798971999965545
"CN1CCN(C(=O)c2ccnc(N3CCC4(CC[NH2+]CC4)CC3)c2)CC1
",0.413,0.8500818045630001,3.6865179854842327
"CCN1CCOC(=O)[C@H]1CC(=O)Nc1ccc(F)c(F)c1
",1.5407,0.864717476609,2.723113534852853
"Cc1cccc(OC[C@H](C)NC(=O)NC(C)(C)c2ncc(C)s2)c1
",3.76174,0.811555705856,3.065744965818469
"Oc1c(O)/c(=N\Cc2cccnc2)c1=[N+]1CCN(c2ccccn2)CC1
",0.1567,0.674378481093,3.2641560076822853
"CCOc1cccc(C[NH+]2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)c1
",2.6864,0.800366831399,3.473339579716217
"COC(=O)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]([C@H](C)O)C1
",1.86518,0.865028874068,3.3268964599334194
"CNC(=O)c1ccc(NC(=O)NCCC[C@@H]2CCCC[C@H]2O)c(Cl)c1
",3.1524,0.5739584120719999,2.9253250613928774
"CCN(CC(=O)NC(C)C)Cc1ccc([N+](=O)[O-])c(N)c1
",1.5235,0.455105363951,2.2835257632893122
"CC(C)([C@@H](N)c1cnccn1)[NH+]1CCCCC1
",0.3238,0.811480750807,4.542292729682991
"Cc1nc(C[NH+]2CCCC[C@@H]2c2cccn2C)sc1C
",2.4085400000000003,0.921397928112,4.611858585327164
"O=C(Nc1cccc(NC(=O)N2CCc3cc(F)ccc3C2)c1)c1ccccc1
",4.6682,0.653631026765,1.9381616248179263
"N#Cc1c(NCc2ccncc2)nc(-c2ccccc2)c2c1CCCC2
",4.5061800000000005,0.725943176319,2.3395353835695545
"COc1ccc(-c2nc(-c3ccc(CNC(C)=O)o3)cs2)cc1OC
",3.7234,0.7061972415559999,2.2235149414854174
"CC[C@@](C)(C(=O)Cc1nccs1)[NH+](C)C
",0.5679,0.8130911955560001,4.379475420492507
"CN1CCC(C)(C)C[N+]1(C)C
",1.3395,0.484906291304,3.945319567066459
"CCOC(=O)c1c([O-])n2c3c(cccc3c1=O)CC2
",0.8079,0.759239355875,2.782958667762543
"C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc(F)c(F)c1
",3.24248,0.927696268943,2.356561863162863
"Cc1ccc(C[NH2+]Cc2ccco2)c(F)c1
",1.99072,0.843005334629,3.21234145193696
"CCC[C@H](C(=O)N1CCN([C@H](C)C(N)=O)CC1)[NH+](C)C
",-1.6824,0.64949156797,3.9887051669481246
"CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)N1CCCC1
",0.70894,0.741651415505,2.404508306948598
"CCn1c(CCNC(=O)C2(c3ccc(C(C)C)cc3)CCCC2)n[nH]c1=S
",4.25469,0.670915248125,2.5929678646720298
"COC(=O)[C@@H](NC(=O)c1sc2nc(C)nc(C)c2c1C)c1ccccc1
",3.26066,0.7023586559530001,2.757361406536866
"Cc1cccc2cc(CN(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3)c(=O)[nH]c12
",4.59172,0.365319914758,2.240081500805194
"Cc1cccc(-c2ncc(C(=O)NC(C)C)c(N(C)c3ccccc3)n2)c1
",4.35812,0.703540534204,2.2523324395708144
"O[C@@H]1CCCC[C@@H](Cc2nc(-c3ccccc3)cs2)C1
",4.2938,0.8189469426379999,2.8539746904530823
"CC[C@H](C)[C@H](C(=O)Nc1ccc(-c2nncn2C)cc1)c1ccccc1
",4.2505,0.694993075898,2.8826052808218616
"C[C@H](NC(N)=O)C(=O)N[C@@H]1CCCC[C@H]1C
",0.7381,0.675302395928,2.980658731677209
"COCC[NH+]1CCC(CNS(=O)(=O)c2c(C)noc2C)CC1
",-0.4889600000000001,0.7313665751999999,3.793680734235937
"COc1ccc([C@H]2CCCN2C(=O)Nc2ccccc2N2CC[NH+](C)CC2)cc1
",2.3989,0.836185317827,3.3885201902427817
"C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1
",3.5422,0.464568095199,2.3834597729738345
"CN[C@]1(C#N)CCC[C@@H]1CCOC[C@@H]1CCCO1
",1.85398,0.737848246256,4.097002041203413
"O=C([O-])C1CCN(S(=O)(=O)C2CC2)CC1
",-1.0595,0.653316735265,2.8835231188039163
"CC(C)[C@H](Sc1ccc(C(F)(F)F)cn1)C(=O)NC[C@@H]1CCCO1
",3.5123,0.7691229610600001,3.27597202381165
"O=C(Cn1ncc2c1-c1ccccc1OC2)NC1CC1
",1.7211,0.929889936928,2.3358343630306955
"COc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccco2)nc2ccccc12)[NH+](C)C
",3.119,0.479463373575,3.3002976993272872
"CCn1nc(C)c2c(-c3ccccc3)cc(O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)nc21
",4.60382,0.434195259088,2.9545847912858605
"C=CC1CCN(C(=O)Nc2ccn(-c3ncccc3Cl)n2)CC1
",3.3506,0.860828969937,2.6763663464004086
"CCOCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
",4.056,0.298608384214,3.0778529343716285
"CCOc1cccc(CN2CC[NH2+]CC2)c1
",0.4643,0.8168780100319999,3.0531717159375305
"Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)[O-])c(C)c3cc2c1C
",1.65166,0.689225411137,3.3309902550966837
"CC[C@H]([NH2+]C1C[C@@H](C)O[C@H](C)C1)c1ccccc1OCC(=O)N(C)C
",2.1241,0.823443844332,4.199894167313018
"COc1cc(F)cc(C[NH2+]Cc2ccc(SC)c(OC)c2)c1
",2.8284,0.7908326565199999,3.1128412231917184
"O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(I)cn1
",4.349,0.697500147705,2.0918449466921167
"Cc1nc(-c2ccc(CCNC(=O)Cc3ccc(C)c(O)c3)cc2)cs1
",4.03394,0.6672091313490001,2.0850168075509785
"COc1ncnc2c1CN(Cc1c[nH]nc1-c1ccccc1)CC2
",2.4336,0.799110458706,2.7873272785295637
"CC1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1
",3.6433,0.7383221205130001,2.305822258285657
"CSc1ccc(N[C@H]2CCC[C@H]2CO)[nH+]n1
",1.1905,0.7857657433490001,4.641625062150808
"Fc1ccc(CC[C@@H]2CCC[NH+](CCCn3cnnn3)C2)c(F)c1
",1.2691,0.837953588923,4.352722013821639
"Cc1c(C[NH+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cnn1C
",-0.43338,0.7920145238330001,4.892703966024916
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)c(C)c1
",2.50014,0.63522458324,2.291684711471221
"CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2cccs2)cc1
",3.5457,0.643954181189,1.9834272605393188
"CCOc1ccc(CN(C)C(=O)C[NH+]2CCNC(=O)CC2)cc1
",-0.5515,0.7692129776819999,3.754406867561831
"C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)c2ccncc2)CC1
",0.0867,0.805895039738,2.549040891631785
"CC[C@@H](C)C(=O)C1(c2ccccc2)CCOCC1
",3.35,0.79889274683,2.847837048947474
"COC(=O)c1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)oc1C
",3.37252,0.6171089762340001,2.535968969317228
"COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3CC(=O)[O-])c3ccccc3n2C)c1
",3.149,0.485634717724,3.0752480762062504
"C[C@@H](c1ccncc1)[C@@H](Br)c1ccccc1
",4.3213,0.728999763935,2.8003665337227144
"COc1cccc(NC(=O)C(=O)NCc2cccc(Oc3ccccc3)c2)c1
",3.7424,0.624167602141,1.816964809619929
"CCCCSc1nnc(NC(=O)c2cccc(Br)c2)s1
",4.4451,0.44266717064,2.06390364964245
"CC[C@H](C)NC(=O)[C@@H](C)Nc1cc(C)nc2ncnn12
",1.14782,0.866298816136,3.2614931970312497
"O=C(Oc1ccc(N2CCOC2=O)cc1)c1ccccc1-n1cccn1
",3.0481,0.528478513965,2.274525845738964
"COc1ccc([C@H](CNC(=O)C2CC2)N2CCOCC2)cc1
",1.5947,0.8747444976150001,2.387162691842379
"Cc1ccc(C2(O)CCN(C(=O)Nc3ccc4c(c3)CC(=O)N4)CC2)nc1
",2.4001200000000003,0.7608525677069999,2.6115948929069517
"C[NH+](C)CCOc1c(Cl)cc(N)cc1Cl
",1.0989,0.795692708601,3.5460511957269936
"COc1cccc(OC)c1C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
",3.7853,0.585806546616,2.1191928656294365
"Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1
",0.59234,0.831377300008,2.2902814217028844
"CC(C)(C)NC(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
",3.1307,0.834827673908,1.8338635732207853
"CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cc(C3CC3)on2)n1
",3.4567,0.477643528937,3.0624895427632364
"C[C@H](CC(=O)N[C@H](CO)c1ccccc1F)c1ccccc1
",3.1691,0.848536588959,2.6942366577663392
"Cc1cc(C(=O)N(C)C2CCS(=O)CC2)sc1C
",2.34804,0.837085393326,3.0580408577030607
"Cc1ccc(N(C)C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1
",4.27914,0.508893368755,2.024392688875821
"COCc1ccc(C[NH+]2CC[C@@]3(O)CCCC[C@@H]3C2)o1
",1.1359,0.880314632915,4.744047666673127
"Cc1cnc(Sc2nnc([C@@H]3CCC[NH2+]C3)n2C)c([N+](=O)[O-])c1
",1.01872,0.669920642659,4.113891364603252
"Cc1ccc(NC(=O)C(=O)N[C@H](C)c2ccncc2)cc1F
",2.34502,0.8557711474799999,2.4472428215487394
"COc1cc(C[NH+]2C[C@@H]3OCCN(C)[C@H]3C2)ccc1OCC(F)(F)F
",0.7340000000000001,0.853391238847,4.4405553999933804
"Cc1nnc(SCC(=O)N[C@@H](C)c2ccco2)n1Cc1ccccc1
",3.19732,0.648492078149,2.5832908455575403
"C[C@H]1C[C@H](C)CN(c2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)C1
",3.4646,0.8277539307430001,3.608078410711679
"CCOC(=O)CSc1nnc(NC(=O)c2ccccc2F)s1
",2.5847,0.4928007163530001,2.035791347261199
"C[C@H](Cc1ccccc1)C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1
",3.5589,0.752604963856,2.351406342077748
"O=C1[C@@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccc(F)cc1
",2.4002,0.331708061797,4.157423172811718
"COc1cc(Cl)ccc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1
",1.5129,0.898231138479,2.3345979725713715
"Cc1ccc(C)c(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccccc5F)SC4=NC3=O)c2C)c1
",5.51755,0.497333714074,2.8595482179290896
"O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1cccc(N2CCOC2=O)c1
",3.7748,0.784097875375,2.489894591850895
"O=C(NCCOc1ccc2nnc(-c3ccccc3Cl)n2n1)NC1CCCCC1
",3.4554,0.5894645386249999,2.4259706228786917
"Cc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C4CC4)n3)sc2C)cc1C
",4.99486,0.588308802276,3.409406412540584
"CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1
",0.4931,0.5780571454300001,3.814407590223736
"NC(=O)C1([NH2+]CC(=O)NCc2ccc(F)cc2)CCCCC1
",0.1935,0.7179981352150001,3.122006483737625
"O=C=NC[C@H]1CN2CCC[C@@H]2CO1
",0.1854,0.463253693421,3.9435019731429337
"O=C(c1ccc(=O)[nH]c1)N1CC[C@@]2(CCCN(C3CCOCC3)C2=O)C1
",1.0086,0.866264284152,3.5912405543793016
"C/[NH+]=C(/NCc1cc(C)on1)NC[C@@]1(N2CCOCC2)CCSC1
",-1.06348,0.483261662966,4.129771479304981
"Cc1ccc(Nc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)nn1
",4.96512,0.579362474587,2.0593509031850736
"Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1C
",4.30714,0.6731602783920001,1.9795210190822008
"COc1cccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
",3.9876,0.46577874449,1.9304032345122961
"CC(=O)c1ccc(N[C@@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
",-0.9415,0.476434677001,3.5733713728457133
"C=CCN1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O
",1.9969,0.6858941055419999,2.1850598292233787
"CC[NH+]1CCC[C@@H]1CNC(=O)CN1C(=O)c2ccccc2C1=O
",-0.534,0.7462225526880001,3.964551687792774
"CC/C(=C/C(=O)NCc1ncoc1C)c1ccc(OC)cc1
",3.10142,0.822072613682,2.70933080135549
"NC(=O)c1ccc(C(=O)Nc2cccc(C3SCCCS3)c2)cc1
",3.9065,0.8404332534260001,2.2183150782375094
"Cc1cccc2nc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)cn12
",3.84552,0.664472225446,2.759896429767837
"Cc1ncn(C[C@@H](C)[NH2+]CCc2ccc3c(c2)OCO3)c1C
",1.42324,0.88697645865,3.732008845688533
"CNC(=O)[C@@H]1CCC[NH+](Cc2ccc(SC(=O)N(C)C)cc2)C1
",1.0012,0.818239580536,4.340983144893366
"C[C@@H](OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1
",2.2452,0.6760577686750001,2.7605599248983723
"Cc1cc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1Br
",3.99164,0.607133125844,1.927333179567242
"Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1
",2.20062,0.8214586784829999,2.732519428955875
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+][C@@H]1CCCn2nc(C(C)C)nc21
",3.0146,0.919340983696,4.872389020758714
"CCc1ncc(CN(C)C(=O)c2cnn3c(-c4ccccc4)ccnc23)s1
",3.6874,0.517505420129,2.5588999263350622
"Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2C)cccc1[N+](=O)[O-]
",2.82452,0.391831745376,2.2364640185181823
"COc1ccc(CC(=O)N[C@@H](C)c2nc3ccccc3n2C)cc1
",3.0018,0.776952897111,2.346436779886753
"CCc1ccc(-c2nc(C)c(C(=O)OC[C@H]3CCC(=O)N3)s2)cc1
",3.11632,0.8354067850810001,2.8278675491175225
"O=C(NC1CCCCC1)c1cccc(-n2cccc2)c1
",3.5398,0.885983912817,1.9269429140355052
"C/[N+]([O-])=C\C1=C(O)CC(C)(C)CC1=O
",1.3985,0.302042541863,3.4922728933844462
"O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(Br)cc2)CC1
",2.1919,0.8102423632800001,3.1035843877004243
"Cc1cccc([C@@H]2C[C@H]2C(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c1
",-0.25128,0.7563362910070001,4.917650116337933
"C[C@@H]1CC(C(=O)NCC2(Sc3ccccc3)CCCC2)C[C@@H](C)O1
",4.4113,0.8205257480760001,3.5557685881169085
"O=C(CN1CCN(C(=O)c2ccccc2)CC1)NCCCc1ccccc1
",2.1934,0.7678422237289999,1.7226618917309136
"CCc1cnc(CCNC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)s1
",2.31758,0.6965704477019999,2.556914312748484
"Clc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1Cl
",4.4727,0.731695485129,2.2025641882797617
"Cc1cc(N2C(C)(C)CC(=O)CC2(C)C)cc(C)[o+]1
",3.90404,0.695476289874,3.735699712755287
"O=C(OC1CCCC1)[C@@H]1SCCc2ccccc21
",3.5028,0.745795768952,3.0590079018459617
"COc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)csc2=S)cc1Cl
",5.55521,0.551316388791,2.1633135779778865
"O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F
",1.3449,0.838396320111,2.796417429267948
"Cc1cccc(NC(=O)CN(C)C(=O)Cc2cccs2)c1C
",3.00454,0.911998029867,2.0117964971615354
"CCOc1cc(Br)c(/C=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)cc1OCC
",5.40902,0.444585814255,2.3173048473599653
"CC(C)c1ncc(C(=O)NN2Cc3ccccc3C2)s1
",2.9271,0.935457020265,2.6425854310189685
"Cn1nnc2cc(C(=O)NC3(C(=O)[O-])CCCCC3)ccc21
",0.1509,0.892091648079,2.8402886177326625
"CC(=O)N1CC[C@H](CN(C)S(=O)(=O)c2ccc(OC(C)C)cc2)C1
",1.9627,0.7875054980930001,2.614634336447839
"CCN(c1nc2ccccc2cc1C[NH2+]C(C)C)C(C)C
",2.9413,0.877299856032,3.1966056893976877
"Cc1ccc(-c2n[nH]cc2C[NH2+]C[C@H]2CCCOC2)o1
",1.46812,0.877290878875,4.284313260052648
"Cc1ccc([C@@H]2[NH+]=CC=CN[C@@H]2c2ccc(C)cc2)cc1
",2.35414,0.8664931024889999,3.891405963032661
"COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1cccc(OC)c1
",1.715,0.66065945192,2.7785864791499364
"C[C@H](CCl)CS(=O)(=O)[N-]c1ccccc1[N+](=O)[O-]
",2.8047,0.454614773703,4.029632919988196
"CCn1c(CC2CCN(Cc3[nH+]ccn3C)CC2)n[nH]c1=O
",0.1986,0.878850478775,3.622026653890053
"C[C@@H](C[C@H](O)c1ccco1)Nc1cc(-n2cccn2)nc(N)n1
",1.7616,0.6393579255399999,3.5556076641241354
"CC(=O)c1cc(CC(=O)N[C@@H]2CCCC[NH+](Cc3nc[nH]c3C)C2)cs1
",1.27852,0.673344274083,4.432148939865521
"FC(F)(F)c1nnc2ccc(N3CCC[C@@H](c4nncn4C4CC4)C3)nn12
",2.4535,0.696522686279,3.386790870919218
"O=S(=O)(CC1CCC1)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.6346,0.854364986331,2.57634414566834
"CCC[C@H](NC(=O)CN1CCSC1=O)c1ccccc1
",2.8128,0.871117484818,2.6252634007237514
"Cc1cc(Cl)ccc1Nc1nc(N2C[C@@H](C)O[C@H](C)C2)nc2c1cnn2C
",3.68232,0.719892881545,3.2528302902352864
"O=S(=O)(N[C@H]1CCCC[C@H]1N1CC[NH+](C2CCCCC2)CC1)c1ccccc1
",1.8093,0.789659182844,4.0332621149874495
"O=S(=O)(CCOc1ccccc1)c1ccc(F)c(F)c1
",2.8175,0.791972430678,1.8230355756112184
"CCOc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1
",4.1081400000000015,0.8399363898569999,2.126222891970116
"CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccccc2O)cc1
",3.6291,0.788559569687,1.7522782345122965
"CCCO/C(=N/C(=O)c1cccs1)N[C@@H](C)c1ccccc1
",4.0217,0.645329640292,2.9180374171171053
"CCOc1ccccc1C(=O)OCC(=O)Nc1nccs1
",2.3373,0.8297996578319999,1.9042243896629396
"CCCN[C@]1(C#N)CC[C@H]([NH+](CC)CC(C)C)C1
",1.36168,0.725912620659,5.07737070440834
"C[C@@H]1CCCCN1S(=O)(=O)c1nc(-c2ccccc2)oc1-c1ccccc1
",4.5717,0.6336869652699999,2.6759343582011663
"Cc1cc(C(=O)NC[C@@H](CC(C)C)N2CCOCC2)ccc1[N+](=O)[O-]
",2.3799200000000003,0.603715158966,2.738021865624429
"CCCOC[C@@H]([NH2+]CC)[C@H]1CCOc2ccccc21
",1.9312,0.768243118893,4.014493757751741
"O=C(Nc1ccc(-n2cccn2)cc1)c1nc[nH]n1
",1.2427,0.744358210853,2.671965976491551
"Clc1ccc(C[NH+]2CCc3nc(-c4ccccn4)nc(N4CCCCCC4)c3C2)s1
",3.7751,0.650376406733,3.84820545283646
"COc1cccc2c1CC[C@H]1C2=NN[C@@H]1c1ccc([N+](=O)[O-])cc1
",3.2144,0.684222775446,3.3048441734011886
"Cc1ccc(Cc2nc(C(=O)Nc3ccc(Cl)nn3)cs2)cc1
",3.73802,0.7599837276639999,2.2503705422046028
"O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2
",3.4184,0.42710287415,3.1258316133466963
"CONC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
",1.46082,0.862655021412,2.0667857954984825
"CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N1CCc2ccccc21
",2.5602,0.7701169198100001,2.733083234506619
"Cc1ccc(-c2nc(CN[C@@H](C(N)=O)c3ccc(F)cc3)co2)cc1
",3.10532,0.71375176853,2.654364924647462
"CNC(=O)c1ccc(-c2nc(CN3CCN(S(C)(=O)=O)CC3)c(C)o2)cc1
",1.08682,0.8291494698280001,2.231500731068792
"C[C@@H]1CC(C(=O)Nc2cnc(-c3cccc(O)c3)nc2)C[C@@H](C)O1
",2.9913,0.8959161345350001,3.16477512952946
"Cc1cccc(C(=O)N2CCC[C@H](C[NH+]3CCCC[C@@H]3C)C2)c1C
",2.61294,0.90311196726,4.117700710534618
"CCOc1ccc(C(=O)N2CCCSC[C@@H]2C[NH+]2CCCCC2)cc1
",2.1018,0.873436956517,3.813847457780932
"CCN(Cc1c(F)cccc1F)C(=O)C[C@H]1SC(N)=NC1=O
",1.6601,0.899674964821,3.0626310434907307
"CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1
",2.9605,0.420677433966,2.3508464091726875
"COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C
",-0.0432,0.662990624326,3.5832949381071373
"CC[C@](C)(O)CNC1=[NH+]CCCC1
",-0.6,0.572627918238,4.70150820554357
"COc1ccc(OC)c([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)c1
",4.5252,0.5112302660010001,3.4498404648138523
"COCCN(Cc1cccnc1)C(=O)c1cnn(-c2ccc(F)cc2)n1
",2.0902,0.651535803881,2.391404874079045
"CC(C)N(Cc1cnc(C(C)(C)C)s1)CC(F)F
",3.9161,0.783172317974,2.9317679628167923
"COc1cccc(N2CCC[C@@H]([NH2+][C@@H](C)c3ccc4[nH]c(=O)[nH]c4c3)C2)c1
",2.1582,0.648850154401,3.8240506577220503
"CCOC(=O)c1ccc(N2CCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc1
",1.42048,0.8427970888590001,2.4588648324990032
"CCOc1cccc([C@H](C)NC(=O)N(C)C2CCS(=O)CC2)c1
",2.6988,0.893908348307,3.112099334277807
"COc1c(C)cc(S(=O)(=O)NCC[C@H](O)C2CC2)cc1C
",1.75134,0.80999899485,2.8070013616811984
"O=C(OCc1ccc(Cl)cc1Cl)[C@H]1COCCO1
",2.452,0.802074144433,2.7347818453275625
"O[C@H](C[NH+]1CCC[C@H](c2nncn2C2CC2)C1)c1ccccc1F
",1.248,0.8771638590299999,4.572416872250142
"O=c1ccnc(-c2cc(F)cc(Br)c2)[nH]1
",2.3385,0.8641505752940001,2.3747550968258957
"COc1ccc(NCCOc2ccc(C)cc2)cc1Cl
",4.14792,0.7799711813860001,1.6586242974157308
"CCN(Cc1ccoc1)C(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",2.1669,0.901073221475,3.4548811600646765
"CCCN(CCC)C(=O)N[C@@H]1C[C@H](OCC)C12CCC2
",3.1657,0.768030392699,3.8983445196988606
"Cc1cc(/C=C2/SC(=N)NC2=O)c(C)n1-c1ccc(I)cc1
",3.83741,0.552118714067,2.8682900658878925
"COc1coc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1=O
",1.8591,0.903848992463,2.0459919574389627
"CC(=O)NCCCN(C)S(=O)(=O)N1CCC(C(C)(C)C)CC1
",1.4473,0.755576628273,2.467976938088613
"C[C@@H](NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1cccc(N2CCCC2=O)c1
",2.7933,0.48012631677,2.896644711584692
"C[C@H](Cn1cc(Br)cn1)[NH2+][C@H](C)C(=O)N1CCOCC1
",-0.1552,0.832057047407,4.094071598629651
"CC[NH+](Cc1ccc(C)o1)C[C@H]1CCCO1
",1.17182,0.822721111765,4.4044464668330825
"CC(=O)N1CCN(Cc2cc(N[C@@H]3CCOC3)cc[nH+]2)CC1
",0.3656,0.892205257877,3.791399985798424
"CCC(CC)C(=O)NC[C@](O)(c1cccs1)C(F)(F)F
",3.0504,0.838599413501,3.3350194468623195
"Cc1noc(CSCCCc2cn[nH]c2)n1
",1.96712,0.7834087241399998,2.8157307994072522
"OC[C@H]1CN(Cc2cccc(F)c2)CCO1
",1.0188,0.84490325551,2.4220475328897653
"O=C(N/N=C\c1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc([N+](=O)[O-])cn1
",4.4859,0.254669858905,2.245936928500156
"C[C@@H]1Cc2ccccc2N1CC(=O)NCc1ccccc1Cl
",3.4074,0.918874404448,2.381714340194028
"CCCSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1
",4.3113,0.619929484429,2.2089067115373258
"C[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
",3.0063,0.739790524318,2.981004179022362
"C[C@@H]1C[C@@]1(O)CC1CCCC1
",2.3376,0.6476865614,3.416594381293685
"CC(C)[NH+](CCNc1ccccc1[N+](=O)[O-])C1CC1
",1.4624,0.584608728792,3.8097079316036404
"C[C@@H]1CC=C(/C=C/c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)O1
",1.8888,0.583503637525,3.4328539456696547
"CC[C@H]([NH2+]Cc1cc(OC)c2c(c1)OCO2)c1ccc(C)cc1
",2.94702,0.8831535965009999,3.523893193543543
"CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Cl)cc2)N3)C1
",3.7702,0.792859362072,3.056706572857033
"CCc1ccc(NCc2ccc(C(=O)OC)[nH]2)cc1
",2.9758,0.8026146998029999,2.2221771486527224
"CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3cccc(Cl)c3)ccc21
",3.4598,0.782969735046,2.182383335617507
"CC(C)(C)n1cc(CN2CCN(CC#N)CC2)c(-c2ccccc2Cl)n1
",3.59968,0.750934222914,2.5850731143319425
"CN1CC[NH+](C)C[C@@H]1C[NH2+][C@@H]1CCCC1(C)C
",-1.0428,0.681205643907,5.964190890618718
"Cc1ccc(-c2noc(-c3ccc(C)cc3C)n2)cc1
",4.32886,0.662408258614,1.8086121516667413
"C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1cccs1
",3.5392,0.8970327782809999,2.882504167620638
"CC(=O)NCCCC(=O)NC(C1CC1)C1CC1
",1.2075,0.6628782538019999,2.2835090567569445
"CCCn1c(=O)c(-c2ccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)cc2)nc2ccccc21
",4.4445,0.388879298948,2.2236948313567915
"CCOc1ccc(Nc2nc3ccccc3[nH]2)cc1
",3.7052,0.724127124211,1.7983626797882533
"CCOc1ccc(NC(=O)NC(C)(CC)CC)c(C)c1
",4.09392,0.79217755747,2.1951055389811813
"Cc1noc(C)c1N(C)CCCc1nc2ccccc2o1
",3.50164,0.7016095617929999,2.5500251588937086
"[NH3+][C@@H](Cc1cccc(O)c1)c1ccc(Cl)cc1F
",2.7104,0.877598155346,3.1228431122958886
"C#CC1(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)CCCCC1
",2.6613,0.7885438856020001,3.0868704065368657
"CC(C)(C)c1nc2cc(NC(=O)NCC[C@H](O)c3ccccc3)ccc2o1
",4.3705,0.598360792668,2.7423255914618347
"O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1
",2.3847,0.7057626230949999,1.9572088743671492
"C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
",3.7942,0.771111436007,2.6876032834536314
"COc1ccc(C(=O)Oc2ccccc2)c(OC)c1OC
",2.9316,0.6196098598740001,1.761813372713787
"C[C@@H]1C[C@H]1C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
",2.265,0.855367071945,2.6878295487177493
"C[C@](O)([C@H]1CCC[NH2+]C1)[C@@]1(C#N)COc2ccccc2C1
",0.85588,0.8604830884810001,4.98828668534781
"CCCCCC[C@@H](C)NC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1
",1.7397,0.68981704456,3.959323569363781
"Cc1nc2ccccc2n1CCNC(=O)[C@H](CC(C)C)N1CCCCC1=O
",2.88812,0.8083064424869999,2.8485911785063682
"CCCN1CCO[C@H](c2ncc(C[NH2+]C)s2)C1
",0.6196,0.855124842379,4.08533197615081
"Cc1cc([N-]S(=O)(=O)N2CCC(C(=O)[O-])CC2)ccn1
",0.10192,0.8045957541850001,3.819652578608221
"CCN(C)C(=O)[C@@H]1CSCN1C(=O)[C@@H](C)CCc1cccc(F)c1
",2.7742,0.785826240824,3.3079545412941664
"Cc1n[nH]c2cc(NC(=O)c3ccc(CS(C)(=O)=O)o3)ccc12
",2.26122,0.7633531762970001,2.5108210229738326
"O=C(c1cc2c(cc1O)OCO2)N1CCC[C@@H]1c1ccco1
",2.6912,0.919035698656,2.824086043490732
"COCc1ccccc1NC(=O)CCn1ccccc1=O
",2.0235,0.887815425102,1.9763951588937072
"CCc1nn(C)cc1C(=O)N1[C@@H](C(=O)OC)C[C@H]2CCCC[C@H]21
",1.9288,0.803315116306,3.5951466359663966
"COc1cc2c(cc1NC(=S)Nc1cccc(C(F)(F)F)c1)oc1ccccc12
",6.4223,0.37887147037,2.2086985050109083
"COC(C)(C)C(=O)Cc1cccc2ccccc12
",3.3764,0.805395392158,2.0908006567611466
"CC(=O)N1CCN(c2ccc(NC(=O)CN3CCOCC3)cc2)CC1
",0.6258,0.8820912663230001,1.9063146977151053
"Cc1ccc(N(Cc2ccc(C(=O)NCc3ccncc3)cc2)S(C)(=O)=O)cc1C
",3.59464,0.614060794438,2.1230141426283002
"COCCOc1ccccc1C(=O)Nc1cccc(Cl)c1
",3.6175,0.808041432984,1.6321543896629365
"COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)[NH2+]CC2
",2.5661,0.943610454934,3.422088229813067
"Cc1cc(NC(=O)C[NH+]2CCN([C@H](C)C(=O)c3c[nH]c4ccccc34)CC2)no1
",0.87472,0.5460294524270001,3.866059002635209
"N/C(Cn1cccn1)=N\OCc1coc(-c2cccc(F)c2)n1
",2.1662,0.428838645153,2.773897752307933
"COc1cccc(OCc2nc(C(=O)NCc3cc(F)ccc3C)co2)c1
",3.63972,0.669357549629,2.1881435442556025
"CN(C)C(=O)c1ccc(CN[C@@H]2CC[C@@H]([NH+](C)C)C2)[nH]1
",-0.1283,0.725345674684,4.4942414487795
"Cc1ccccc1OC[C@H](O)C[NH2+]C1CCCC1
",1.24072,0.807205994157,3.583257550165712
"O=C(c1ccc([O-])nn1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
",1.6317,0.6897679114049999,2.6206287855965407
"CC1=NO[C@@H](NS(=O)(=O)c2ccc(NC(=O)CSC3[NH+]=c4ccccc4=[NH+]3)cc2)[C@@H]1C
",-2.5973,0.379687663989,4.591397119228224
"C[C@@H]1OCC[C@H]1C(=O)N1CCOc2ccc(F)cc21
",1.9761,0.7831978798029999,3.330245039803025
"C[NH+](CCNC(=O)c1c[nH]cn1)Cc1ccc(F)cc1
",-0.0065,0.71556802199,3.956138704367477
"CC[C@](O)(c1ccc(OC)cc1)[C@@H](F)C(=O)[O-]
",0.3808,0.826532025731,3.457603703760088
"CN[C@@]1(C#N)CCC[C@@H]1CC[NH+](C)CC1CCCCC1
",1.75338,0.7828072741419999,4.970017483788858
"CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CCCCN2C(=O)c3ccccc3C2=O)C1=O
",3.5735,0.395707831188,2.777669373991252
"C[C@@H]1C[C@H]([NH2+][C@@H]2CCCc3sccc32)CS1
",2.5829,0.8559018798800001,4.975345451884267
"CN(CC(=O)Nc1ncc(-c2ccc(F)cc2)n1C)S(=O)(=O)c1ccc(F)cc1
",2.6245,0.662442465785,2.3148962676750706
"COc1cccc2c1OC[C@@H]([NH2+]C[C@H]1C=NN=C1c1cccc(F)c1)C2
",1.8061,0.8964293742839999,4.338896570897363
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)C1
",0.8009,0.7888884430740001,3.11898581573778
"CCCc1c(-c2cc3c(s2)CCCC3)nn(C)c1N
",3.5621,0.907986335904,2.759779712755286
"COc1ccc(NC(=O)N2CCOC[C@@H]2C2CC2)cc1Cc1ccccc1
",3.9287,0.842993006286,2.6808621688520557
"CC[NH+](CC)[C@H]1CC[NH+]([C@@H]2CC[C@](NC)(C(N)=O)C2)C1
",-2.4357,0.463434559581,6.221614123073477
"O=C(NNC(=O)c1cscn1)c1cccc([N+](=O)[O-])c1
",1.1261,0.658073325323,2.2267721140727548
"Cc1c(C(=O)NC[C@H](C)N2CCc3ccccc32)c(=O)oc2ccccc12
",3.28242,0.711458967799,2.815746715075063
"N#C[C@@H]1CN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CCO1
",0.65108,0.898016778131,4.049424226557728
"O=C(C[C@H]1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1
",-1.275,0.7199663410160001,5.413410782868813
"Cc1nnc(S[C@H](C(=O)Nc2cccc3ccccc23)C(C)C)n1N
",3.20892,0.533869762865,2.773571449953144
"C[C@@H]1OCC[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3
",2.5999,0.8585250455969999,4.72994162357994
"COC[C@H](C)Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1N
",3.556,0.726513296929,2.784748496201954
"Cn1c2c(c(=O)n(C)c1=O)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2
",0.3628,0.727005926833,3.211039721611128
"COc1cccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)c1
",2.3025,0.7499277231370001,1.9829109629197816
"O=C(Cc1ccc[nH]1)Nc1ccc(OCc2ccccc2F)cc1
",3.914,0.698039412085,2.0417536831108962
"Fc1ccc(NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
",6.05,0.4413564358780001,2.025808454300984
"C[C@H]1C[C@H](C)CN(C(=O)Nc2cn(C)c3ccccc23)C1
",3.6881,0.828813448966,2.927287652390815
"CC(C)CN(CC#Cc1ccccc1)C(=O)c1ccc(-n2cnnc2)cc1
",3.4172,0.643506722357,2.553281583139796
"O=C(NCc1ccccc1)c1ccc(OCCc2ccccc2)cc1
",4.2381,0.674877412368,1.5023728577982638
"N#Cc1cc2c(nc1N(CC(=O)[O-])CC(F)(F)F)CCC2
",0.56058,0.826835787262,3.31548329654553
"Cc1nc(-c2cccc(NC(=O)Nc3ccc(F)c(F)c3)c2)no1
",3.96722,0.735102759918,2.020063799465131
"O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccccc1-n1cncn1
",0.848,0.735740893738,3.144653654145713
"C[NH+](C)[C@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1cccs1
",-0.9619,0.5108325935010001,4.172649886420286
"CCc1ccc(-c2csc3[nH]cnc(=S)c23)cc1
",4.58329,0.66099342773,2.7340819940392507
"CCn1nc(C)c(Br)c1C[C@H](C(=O)[O-])c1ccc(F)cc1
",2.18922,0.8297085225220001,3.2022244241450513
"CCOc1ccc(NC(=O)c2cnc(NCc3ccccc3)nc2C)cc1
",4.04812,0.638960640024,1.9125099855066596
"Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc3c(c2)OCCO3)c(C)c1
",0.63364,0.601859291136,3.9164782053863054
"CCN1C[C@@H](C(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)CC1=O
",0.3268,0.8283048489129999,3.474580936359956
"Cc1c(C(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)oc2c(C)cccc12
",2.66284,0.908572135857,2.758453714229173
"O=C(N[C@@H](CO)c1ccccc1F)c1cc(F)c(F)c(F)c1
",2.7064,0.670333839758,2.589173351183039
"C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+](C)C[C@@H]1COc2ccccc2O1
",3.0353,0.657880286391,3.680133755478765
"CC1(C)CN(C(=O)c2cccc3ccccc23)CC[S@]1=O
",2.8229,0.806556307618,3.0534124019121536
"CCC[NH2+][C@H](c1cccnc1)C(CC)CC
",2.5323,0.751807354008,3.960226930883076
"C=CC(=O)Nc1ccccc1Sc1nc(Br)nn1Cc1ccc(F)cc1
",4.5037,0.556462961203,2.5471490320832033
"COCC[NH+]1CCC[C@H](NC(=O)c2cnn(C(C)C)c2C)C1
",0.19592,0.8086615422810001,4.438700327782204
"Cc1ccccc1[C@H](C#N)NC(=O)C[C@H](C)C(C)(C)C
",3.7482,0.880866525634,3.1260976197783146
"COc1cccc(C(=O)Nc2ccsc2C(=O)[O-])c1
",1.3725,0.924280146151,2.2985757940325002
"CCNc1cc(C(C)(C)C)nc([C@H]2CSCCO2)n1
",3.0104,0.912799053728,3.5897816225715973
"CCSc1ccc(NC(=O)C(=O)N[C@@H]2CC[NH+](CC3CCCC3)C2)cn1
",1.0957,0.519311725552,4.2100693806139615
"CCCC[C@H]([NH3+])c1ccnn1C
",0.8933,0.723651811895,3.856336940019504
"CCC[S@@](=O)[C@H]1CCCC(C)(C)[C@@H]1[NH2+]C
",1.2856,0.787274484724,5.034256568334941
"CC1CCN(C(=O)NCCCOC2CCOCC2)CC1
",2.0136,0.789702783777,2.284252665417963
"NC(=O)CC[C@H]1CCCN(C(=O)C(=O)Nc2ccc(Cl)nc2)C1
",1.1776,0.642614303508,2.8108654400470385
"CN(Cc1csc(Br)c1)C(=O)Nc1nccs1
",3.631,0.908605446922,2.549305043379018
"CC[C@@H](C)C(=O)N(CC(C)C)CC(C)C
",3.1731,0.653911117162,2.7173025864844096
"COC(=O)c1ccc([C@@H](C)Oc2cccc(C)c2)o1
",3.51462,0.77106469765,2.6056701566789986
"CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)cc1
",4.42778,0.446916327687,2.102124827379944
"COCCCn1c([O-])c(/N=N/c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
",3.8607,0.530699542939,3.1116357733206486
"COCCN1C(=O)C[C@H](C(=O)[O-])[C@@H]1c1ccccc1N1CCOCC1
",-0.1909,0.732548784825,3.4540520634049505
"COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)[C@@H]3COc4ccccc4O3)ccc21
",3.65878,0.4550571471630001,3.322764525174573
"COc1ccc2c(c1)[C@@H]([NH2+]CCNS(C)(=O)=O)CC2
",-0.2049,0.734255547797,3.7696718983335717
"O=C(Cn1ccc2ccc(Br)cc21)Nc1cccnc1Cl
",4.0909,0.684997604763,2.152615158893706
"C[C@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)[O-]
",1.1338,0.8780874498129999,2.422491192374105
"Cc1nc(CC(=O)N2CCC(c3cccc(Cc4ccc(Cl)cc4)n3)CC2)cs1
",5.03942,0.551271678606,2.4028401962465
"CCn1cc(C#N)c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c1=O
",1.63898,0.839520843073,2.9177849863927854
"CC[C@@H](CO)NC(=O)NCc1ccc(-n2cncn2)cc1
",0.8374,0.746082912006,2.647612845197683
"CCN(Cc1cccc(F)c1)C(=O)c1ccc(OC)cc1
",3.4966,0.823220871266,1.656819630862417
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)C(F)(F)c3ccccn3)C2)c1
",2.4103,0.7471407557009999,3.2597946198019154
"CSCC[C@H](C)[NH+](C)CCc1ccc2c(c1)CCO2
",1.8203,0.824174845669,4.146719398777384
"CCCC(=O)Nc1cccc(NC(=O)Cc2ccc(F)cc2F)c1C
",4.19302,0.791313275651,1.9348632763104217
"CC1(C)[C@]2(C(=O)NCc3ccc4c(c3)OCO4)CC[C@@]1(C)[C@@H](O)C2
",2.6088,0.8907190299619999,4.330623599321172
"CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC1CCC([NH+]2CCCCC2)CC1
",1.8821,0.7907949372349999,3.924047453810012
"CC(=O)Nc1sc2c(c1[C@@H](c1cccnc1)[NH+]1CCCC1)CCCC2
",2.7484,0.8801290550509999,4.057644085810438
"C[C@H](O)c1ccc(C[NH2+]C[C@@H]2CNc3ccnn3C2)cc1
",0.7417,0.772663298529,4.5450851559708685
"C[NH+](C)C1CCN(CC[NH2+][C@H](c2cccs2)C2CC2)CC1
",0.3715,0.7638054126880001,4.778332845197681
"COC(=O)CCN1CCN(c2ncc(F)cn2)[C@@H](C)C1
",0.6893,0.770666611669,2.905782053123984
"Brc1ncc(-n2cccc2)s1
",2.6963,0.731351525866,3.284109470912614
"COc1ccc(Oc2cc(C)nc([C@@H]3CCCN3CC(N)=O)n2)cc1
",2.20812,0.867807459804,2.8911790091545075
"C1=CC[C@H]([NH2+][C@H]2CCOC3(CCC3)C2)CC1
",1.7602,0.7131265351870001,5.302503234472002
"O=C(Nc1ccccc1N1CCCCC1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1
",3.3865,0.6715838705089999,2.5855544668294486
"Cc1cc(NC(=O)NC[C@](C)(O)c2ccccc2)n(Cc2ccccn2)n1
",2.6640200000000003,0.623761334908,2.862543118671466
"CCc1cnn2c(Cl)cc([C@H]3CCCO3)nc12
",2.7966,0.7660352976520001,3.3620173764647814
"Cc1csc(/C(C#N)=C\c2cc([N+](=O)[O-])ccc2OC(F)F)n1
",4.0253,0.450029148525,2.702221091655153
"CC1(C)CN(C(=O)Cc2ccccc2F)CC[S@@]1=O
",1.7377,0.8351493602339999,3.2716330795326343
"C[C@@H](O)C[C@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2
",2.1809,0.929961927644,2.951671511582472
"COc1ccc(OC[C@@H](O)CN(C)C(=O)c2ccc(Br)cc2)cc1
",2.9696,0.777145294478,2.3357041871941067
"CN(Cc1ccon1)Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3
",4.312,0.493544502151,2.79796673106879
"O=C(C[NH+]1Cc2ccccc2C1)N[C@H]1CCCc2nc(-c3cccnc3)ncc21
",1.6309,0.721110416613,3.829536328755432
"CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
",4.8591,0.325671594073,1.9976011852574889
"O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(Cl)c1
",3.4587,0.413762342579,2.1391425284273367
"Cc1[nH]c2ccc(C(=O)N3CCC[C@H](C(=O)NCC4CC4)C3)cc2c1C
",3.1631400000000003,0.8741819375159999,2.6721367753461376
"C/C=C/C(=O)Nc1cnc(C)n1-c1nc(-c2ccc(Cl)cc2)cs1
",4.47222,0.669329340729,2.643537781365584
"CC(C)(C)c1cc(C(=O)N2CCc3ccccc32)ccn1
",3.582,0.779901282817,2.120815980275717
"OC[C@@H]1CCCC[NH+]1CCOc1ccccc1Br
",1.2576,0.867746743816,4.32251822838482
"O=C(NCc1cccnc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21
",2.6795,0.614992131374,2.8364675399518973
"ClCc1nc2cccnc2n1C[C@H]1COCCO1
",1.5855,0.799735478972,3.0667486855905186
"Cc1ccc(-n2nc(-c3noc(CCC(=O)N(C)Cc4ccccc4)n3)c(=O)n(C)c2=O)cc1
",1.88082,0.415992450688,2.4744666693460933
"Cc1cc[nH+]c(N[C@@H](C)c2c(C)noc2C)c1
",2.58706,0.8822863492499999,4.2632053319743175
"N/C(Cc1ccccc1)=N/O[C@H]1CCN(C2CC2)C1=O
",1.2812,0.50476801719,3.0650415383755742
"Cc1cc(C)cc(O[C@@H](C)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1
",3.12924,0.489463153897,2.6435248756578744
"Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cccc(C(N)=O)c1
",2.93012,0.742057880562,1.947717108332656
"Cc1ccccc1SCC(=O)N1CCC2(CCNC(=O)CC2)CC1
",2.99602,0.847369916533,2.929868316380949
"C[C@H](NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CCCO1
",3.0063,0.857886652655,2.956535143300856
"COc1ccccc1[C@H](N[C@H]1CCN(C(C)C)C1=O)c1ccccc1Cl
",4.0369,0.801616049294,3.1170603943125927
"CCOc1ccccc1-c1noc(-c2cn(CC)c3cc(N4CCOCC4)c(F)cc3c2=O)n1
",4.1128,0.408595896038,2.6239182980745066
"COc1ccc([C@H](CNCc2ccc(F)cc2F)N(C)C)cc1
",3.3659,0.83032638475,2.435044045816269
"Fc1cccc(C[NH2+]CCCn2cnc3ccccc32)c1F
",2.4682,0.697009212244,3.045316866802141
"O=C(NC[C@H](O)c1ccc2ccccc2c1)NCC(F)(F)F
",2.7347,0.8086241347130001,2.5538264281061154
"CN1C(=O)c2ccc(Cl)cc2N[C@]12C(=O)Nc1c(Cl)cccc12
",3.2960000000000003,0.754796081295,3.6107754821202422
"O=C(CNc1ccc(C(F)(F)F)cn1)N1CCCC1
",2.1347,0.920669933068,2.1289003223343865
"Cc1cccc(CN2CCN(C(=O)NCCCCn3cnnc3)CC2)c1
",1.89412,0.7744096974150001,2.347821189868519
"O=C(CN1CCN(C(=O)[C@@]23CNC[C@@H]2C[NH2+]C3)CC1)N1CCCCC1
",-2.0741,0.65119959349,4.025880665788483
"COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1
",5.2295,0.27035464866000003,3.267409492401168
"O=C(COc1ccccc1)NCCc1csc2ncnn12
",1.5285,0.756597386743,2.3230523052956933
"Cc1csc2nc(CSCCC(=O)Nc3ccccc3F)cc(=O)n12
",3.46552,0.653949074146,2.433171062828864
"Cc1cc(C=O)ccc1SC[C@H](O)CO
",1.25282,0.592743012114,2.8877517619559203
"Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1F
",4.82092,0.5581997647079999,2.8148042525184103
"CCCC(=O)Nc1ccc(CNC(=O)NOC2CCCC2)cc1
",3.0986,0.667188560017,2.204107605141667
"N#Cc1ccccc1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.78138,0.875140700473,4.1099360169997645
"Cc1nc2ccccc2n1CCNC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
",1.90462,0.715885436139,2.7233499318213368
"COc1cccc(CNC(=O)N[C@@H](C)CSC)c1OC
",2.2545,0.81222554435,2.6446868383387674
"CC1CCN(C(=O)c2occc2CSc2ccccc2)CC1
",4.444,0.7482047602609999,2.212544270648296
"C[C@H](CNC(=O)Nc1c[nH]nc1-c1ccccn1)c1ccc(F)cc1F
",3.6751,0.633749731194,3.180601583252044
"Oc1ccc(C[NH2+]C[C@@H]2CCC[C@@H]2Cl)cc1
",1.8631,0.780004047435,4.139033757802983
"CO[C@H](CNC(=O)CSC)c1cccc(Cl)c1
",2.5067,0.864430639042,2.6817595054604078
"CC(C)[C@@H](C)[NH2+][C@@H](c1nc(-c2nc[nH]n2)no1)C(C)C
",1.1597,0.837059869688,4.904883127101182
"CC[NH2+][C@@H](C)c1cnc(C(C)(C)OC)s1
",1.6689,0.840740647941,4.648398882030968
"O=C(/C=C1/CS[C@H](c2ccccc2)N1)NCCC1=c2ccccc2=[NH+]C1
",-0.0235,0.672862121566,4.2804228700733296
"C[C@H]1CCc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C#N)c2C1
",3.90508,0.653726964666,2.733717045977116
"CC[NH+]1CCC[C@H](Cc2ccc(NC)n[nH+]2)C1
",-0.2053,0.78496140579,5.815306372519901
"CN(CC(=O)N[C@H](c1ccccc1F)c1nccn1C)S(C)(=O)=O
",0.6562,0.840655084257,2.83828380390346
"CC(C)Oc1ccc(C(=O)OCC(=O)NC2CC2)cc1
",1.9092,0.8115387340729999,1.74520418699983
"CN([C@H]1CCC[NH+](C)C1)[C@@H]1CCC[C@H](O)C1
",-0.1012,0.7105931368189999,5.078673096736666
"N#CCSc1cccc(C(=O)N2CCN(Cc3ccccn3)CC2)c1
",2.65528,0.771586273424,2.2405319527203726
"C[C@H]([NH2+][C@H]1CSCCC1(C)C)c1nncn1C
",0.9712,0.8879760461409999,4.850526453350923
"CCn1cc(S(=O)(=O)[N-]c2ccc3ccn(CCOC)c3c2)cn1
",2.8982,0.652614600678,3.4297631207320998
"Nc1cnccc1Sc1ccccc1
",2.815,0.8081213046629999,2.021710979688386
"COc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC
",4.154,0.35992760118100003,1.7012786091906698
"Cc1cccc(Oc2ccc(NC(=O)COc3ccc(C(N)=O)cc3)cc2)c1
",3.90372,0.632586353496,1.7713796600472786
"COc1ccc(/C=C/C(=O)Nc2ccccc2I)c(OC)c1
",3.9603,0.580376848157,2.01985263758378
"OCc1ccc(Oc2ccnc3ccccc23)cc1
",3.5194,0.75623967648,1.7232077347333092
"CCC[NH2+][C@H](Cc1ccccn1)Cc1nc(C)c(C)s1
",2.28214,0.8514785482100001,3.8985314169180834
"O=C(COC(=O)COc1ccc(I)cc1)Nc1cccc(Br)c1
",3.6144,0.484282268839,1.906361784808153
"CCc1ccc(C(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1
",3.11236,0.659821658097,2.4451294173535736
"COc1ccc([C@H](CNC(=O)c2cc3ccc(OC)cc3nc2C)[NH+]2CCCCC2)cc1
",3.10032,0.592316353497,3.6138636427467343
"CCc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)on1
",2.6569,0.905020189898,2.8985070287168053
"CCO[C@@H]1CCCN(C(=O)NCCC(=O)Nc2ccc(C)cc2Cl)C1
",3.18752,0.798861826443,2.598401779623474
"COc1ccc(Cl)cc1NC(=O)c1cccnc1SC
",3.7178,0.8499859613259999,1.878840520666163
"C[C@@H](CC[NH+](C)C)[NH2+]Cc1ccc([N+](=O)[O-])c(F)c1
",-0.2796,0.547365562269,4.764418982769668
"CCc1cccc(CC)c1NC(=O)NCCNC(=O)c1ccc(Cl)cc1
",4.0163,0.61853194753,1.9496484567976984
"CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)C1
",1.9484,0.7469899327349999,2.8728638700198914
"Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)Nc1ccc(Cl)cn1
",2.5493200000000003,0.652879836919,2.6155845111204283
"CCC[NH2+][C@H]1CC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)C1
",-1.1455,0.581623458078,6.729425903642023
"O=C([C@H]1CCCC[C@@H]1C(=O)N1CCCCC1)N1CCCCC1
",2.8178,0.781682056946,2.7078414123186807
"COC(=O)[C@]1(F)CCN(C(=O)[C@H]2Cc3cccc(F)c3O2)C1
",1.2428,0.780475991638,3.598243329043237
"Cc1ccn2cc(C(=O)Nc3cccc(Cn4ccnc4)c3)nc2c1
",3.1398200000000003,0.616251282557,2.3845831645222693
"O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]C[C@H](O)CS(=O)(=O)c1cccs1
",0.212,0.693901805131,4.3650656272670165
"Cc1cccc(-c2nnc(-c3ccc(C(=O)N(Cc4ccccc4)C4CC4)cc3)o2)c1
",5.51682,0.4091724053,2.095674472833167
"O=C(NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br
",4.2007,0.619908864742,2.1198450340915813
"CCc1noc([C@H](C)[NH+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1
",-0.3194,0.767620988963,5.276521513204436
"O=C(Nc1ccccc1C(=O)N1CCCCC1)NC1CCCC1
",3.3768,0.8806962058679999,1.8306729532264168
"CC(C)[NH2+]CC(=O)Nc1cccc(C(=O)N2CCOCC2)c1
",0.0693,0.83033736965,2.7345776996185176
"CC(C)(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1cccnc1
",3.9867,0.8987387559610001,2.5019522616433054
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccnc1Sc1ccccc1
",4.1048,0.562877713802,2.3473041741577223
"NC(=O)c1ccc(CNC(=O)N[C@@H]2CCCc3ccc(F)cc32)cc1
",2.8014,0.793761777862,2.5055655747016345
"N#CC1([C@H](O)c2cc(Cl)ccc2Br)CCCCCC1
",5.0000800000000005,0.73650717949,3.3223575296833534
"Cc1cc(C)c(C)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C
",2.08868,0.782755868981,2.190737181771354
"COC(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(N)=O)cc1
",0.2245,0.6066550735540001,2.007447972571372
"COc1cccc(/C=N/n2c(N3CCOCC3)nc3ccccc32)c1OC
",2.7723,0.646279115001,2.445930635645228
"C[C@@H]1C(=O)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1
",2.6413,0.8874174904629999,3.8915017780789616
"Cc1cccc2sc(NC(=O)[C@@H]3C[C@@H]3C)nc12
",3.19922,0.870596780408,2.7767408559695816
"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N[C@](C)(C#N)C(C)C)n2n1
",4.15972,0.596454107629,3.072386453979046
"C[C@H]1CCC[C@](CNC(=O)c2csc(S(N)(=O)=O)c2)([NH+](C)C)C1
",0.2187,0.718345666009,4.32552304873952
"CCN1CCC(=O)Nc2cc(Cl)c(Cl)cc21
",3.1619,0.827891412151,2.393890783040641
"COc1cc([C@H]2C/C(=C3\C(=O)NC(=O)N(C4CCCCC4)C3=O)NN2)cc(OC)c1OC
",1.9166,0.468493312926,3.295272505622988
"CC(C)C(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)[O-]
",-0.6289,0.716548382806,3.184650436872726
"CCOc1ccc(F)c(C(=O)N2CCC[C@@H](CC(N)=O)C2)c1F
",2.0911,0.904082478451,2.730275810926159
"O=C(CNc1ccc(-c2nnnn2C2CC2)cc1)N1CCc2ccccc2C1
",2.6718,0.740120753274,2.3326666440998096
"C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccnc1
",1.0862,0.675253205216,3.4031297248094123
"CCC1(CC)CC(=O)N(CC2(O)CCCCC2)C1=O
",2.2469,0.796606834203,2.919356044116233
"C[C@H](Oc1cccc(C[NH2+]C(C)(C)C)c1)[C@@H](C)O
",1.6966,0.8442503761650001,3.947781394065293
"Cc1noc(NC(=O)c2cnc3sccn3c2=O)n1
",0.69972,0.752206509682,2.7519104819860556
"O=C(Cc1csc(-c2ccoc2)n1)N1CC[C@@H](c2ccccc2)C1
",3.9617,0.6983146432330001,2.7805256907273623
"Nn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1cccs1
",3.4373,0.540155987463,2.5749176391548527
"COc1ccc(S(=O)(=O)NC[C@@H]2C[NH+]3CCN2CC3)cc1F
",-1.3047,0.743773104473,4.682833773350709
"CCc1nnc(NC(=O)CSc2ccccc2N)s1
",2.4135,0.653640828996,2.1833027896783648
"CC[C@@H]([NH2+][C@@H]1CCCCC1(C)C)c1ccc2c(c1)CCO2
",3.6048,0.87696718689,4.140749203890163
"CN(CCn1cnnc1)C(=O)CSc1nnnn1C
",-0.9477,0.661609427698,2.8757848409604154
"C[C@@H](O)[C@@H](C)S[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.6801,0.903446460285,3.4237167174499348
"C[NH2+][C@@H]1[C@H](Sc2nc(C)cc(C)n2)CCC1(C)C
",1.93594,0.8551335580670001,4.4358925793086215
"CC(=O)N[C@H](C#N)c1ccc(Cl)cc1
",2.04078,0.8126400289419999,2.53490066066008
"O=C(C[NH2+]CC(F)(F)F)Nc1ccccc1-n1cccn1
",0.9365,0.8754834819339999,3.1592376230397314
"C[NH+](CCn1cnnc1)Cc1c(C(C)(C)C)nn(-c2ccccc2)c1Cl
",2.1296,0.722453601609,4.015513382300827
"CN(c1ccc(C(=O)NCCC2CC[NH+](C)CC2)c(Cl)c1)S(C)(=O)=O
",0.7804,0.7686343075579999,3.3849758968101265
"Cc1c(S(=O)(=O)c2ccc(C(C)C)cc2)nnn1-c1ccc(Cl)cc1
",4.18532,0.6586251160600001,2.2174492294876793
"CCN(C[C@H]1CCOC1)C(=O)C1CCN(C(N)=O)CC1
",0.6621,0.838082106422,2.866434250926181
"CCN/C(NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)=[NH+]\CC
",-1.7222,0.436095532487,4.4493189056807365
"COc1cccc([C@@H](O)Cn2cnc3sccc3c2=O)c1
",2.2002,0.8045538066500001,2.686414383659221
"CC(=O)Nc1n[nH]c(-c2ccccc2F)n1
",1.5692,0.8138009332770001,2.135471552271408
"C=CCc1ccccc1OCC(=O)Nc1ccc(OC)cc1
",3.4412,0.779668244072,1.7512332472966463
"Cc1cccc(NC(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c1C
",3.71894,0.818828149859,3.4383845017288026
"Cc1ccc(C[S@@](=O)Cc2ccc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)o2)cc1
",4.5914199999999985,0.7536270499150001,3.560388073104898
"O=C(/C=C/c1nc2ccccc2o1)NCc1cn2cc(Br)ccc2n1
",3.5676,0.5218037149229999,2.619275472214577
"C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
",0.2598,0.74988828088,2.843953881526657
"CC(C)CCNC(=O)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
",2.7723,0.788761640069,2.322379308491369
"COC(=O)c1ccc(C(=O)N[C@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1
",3.5619,0.846797294093,2.820571089637726
"COc1cccc(CNC(=O)[C@@H](C)n2sc3ccccc3c2=O)c1
",2.949,0.768211367912,2.690403748212544
"Cc1ccc(NC(=O)NC(=O)C[NH+]2CCCN(CC(F)F)CC2)cc1
",0.49882,0.735232285659,3.803234746656441
"N#C[C@@H]1C(=N)C(C#N)(C#N)[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)[C@H]2CCCC=C12
",5.05781,0.598352689016,4.609959535950323
"N#Cc1ccc(OCCSCc2nccn2C(F)F)cc1
",3.4620800000000003,0.719170301737,2.5573936204321708
"CCC[NH2+][C@H](COCC)[C@H]1CSCCO1
",0.4969,0.7105267968410001,4.995585446447958
"Cn1ncc2c(NCc3cccc(Cl)c3)nc(N3CCCC3)nc21
",3.229,0.776145212126,2.2727213754185893
"Cc1cc(C)c(NC(=O)[C@@H]2C[C@@H]2c2c(F)cccc2F)c(Cl)n1
",4.3722400000000015,0.809733858747,3.1849252465417184
"O=C1C[C@](CC(=O)N2CCC[C@H]2CO)(c2cccc(F)c2)C(=O)N1Cc1cccnc1
",1.791,0.718064679136,3.3233868045429085
"Cc1nc([C@@H](NC(=O)Cc2cccc(OCC#N)c2)c2ccccc2)n[nH]1
",2.4638,0.672262918826,2.8493059558343035
"C[C@@H](O)[C@H]1CCCC[NH+]1CCS(=O)(=O)c1ccccc1
",0.2785,0.8401362085420001,4.378050508658726
"CS(=O)(=O)Cc1cccc(NC(=O)NCCc2ccccc2F)c1
",2.7345,0.836805194519,1.9575179934274483
"CCO[C@@H](C)C(=O)Nc1nc(-c2ccc(C)s2)ns1
",2.93852,0.912949405552,3.044394684980886
"CSC[C@H](C)CNc1ncnc2c1CCCC2
",2.7664,0.868054292238,3.0831049745809507
"CCC(C)(C)NC(=O)c1c(F)ccc(N)c1F
",2.4654,0.7993486125220001,2.439965532889508
"N#CCCN(CCC#N)C(=O)[C@@H]1SCCc2sccc21
",2.73446,0.834291407177,3.6769880970800255
"O=C(/C=C/c1ccsc1)NCC[NH+]1CCN(c2ccccc2F)CC1
",1.4217,0.772732489606,3.4694425955022483
"CC(C)(C)OC(=O)N1CCc2cccc(C[NH+]3CCC[C@@H](n4cccn4)C3)c21
",2.6007,0.8840134537209999,4.3712875511975815
"C[C@H](Cn1cc[nH+]c1)NC(=O)CCCN1C(=O)c2ccccc2C1=O
",0.8833,0.7704893685079999,3.5147668748099767
"O=C(c1ccc(F)cc1)N1CCC[C@@H](OCc2cc(F)cc(F)c2)C1
",3.9253,0.809107827854,2.501448781635545
"CSc1ncc(C(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cn1
",-0.6302,0.608408128481,3.4768295391241346
"CC[C@@H](SC)C(=O)N[C@H](C)c1ccc(Cl)s1
",3.7203,0.8635709436839999,3.330442663457489
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1cccs1
",1.4811,0.7049330578149999,3.5288904203639233
"CNc1ccccc1N1C(=O)c2ccc(C(=O)NNc3ccc(O)cc3)cc2C1=O
",2.9914,0.29365357588,2.3166143042314022
"Cc1nc(=S)c2c3c(sc2[nH]1)CCCC3
",3.54111,0.692006421556,3.0138365177305726
"C/C(=C/C(=O)c1c([O-])cc(C)oc1=O)N(C)C
",0.66992,0.579487131756,3.4989256727496483
"CCOc1cccc([C@@H](O)C(C)(C)[NH+](CC)CC)c1
",1.822,0.794624820097,3.7087284850321116
"O=C(O[C@@H]1CS(=O)(=O)C[C@H]1OC(=O)c1ccccc1)c1ccccc1
",1.866,0.778792185046,2.92925553036053
"Cc1cc(-n2nc(C)c(C(=O)[O-])c2Cl)nc(C)n1
",0.60446,0.808935290657,2.988620233684223
"SCC1(C[NH+]2CCCc3ccccc3C2)CCCCC1
",2.898,0.7826857739740001,4.122719257445087
"CC[C@@H](NC(=O)NCCC[S@](C)=O)c1ccc(C)c(F)c1
",2.65302,0.757480379359,3.153175074335508
"O[C@H](CO[C@@H]1CCCc2ccccc21)C[NH+]1CCCN(c2nccs2)CC1
",1.6932,0.7971824608239999,4.464626526753662
"O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S)Nc1ccc(C(=O)[O-])cc1
",3.5869,0.489931377699,2.6196440049346688
"N/C(NC[C@@H]1CCOC1)=[NH+]\C1CC1
",-1.8298,0.3791592081490001,4.334025149410513
"CCc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
",3.4572,0.627426025402,2.1074607703044865
"C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N(C)C
",4.1611,0.7807740603450001,2.3225107000842016
"Cc1cc(Br)cc2cc(C(=O)N[C@@](C)(CC(C)C)C(N)=O)oc12
",3.52362,0.811883829201,3.1710496534770503
"O=C(CSc1ncnn1-c1ccccc1)Nc1nnc(C(F)(F)F)s1
",2.8684,0.673777374994,2.5217415937064374
"Cc1ccc(NCC(=O)NNC=C2C=C(Br)C(=O)C(Br)=C2)cc1
",3.05192,0.608081407945,2.521694580666141
"CCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1c(C)cc(C)cc1C
",4.59706,0.699423970343,2.64050179115225
"CNC(=O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21
",3.7809,0.486661700357,3.4628969618637093
"CCCc1cc(O)nc(S[C@@H](C)C(=O)NCC(C)C)n1
",2.3875,0.597117272764,2.935318866310796
"CCOc1ccccc1C(=O)NCC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",3.7731,0.66330071462,3.6277590942215014
"N#CC(c1cc([N+](=O)[O-])ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl
",4.46528,0.56977799462,2.491137291584256
"COc1cc(CN2CCO[C@@H](c3cccc(F)c3)C2)cc(Cl)c1OC
",4.0698,0.769381963024,2.6314076115380374
"C[C@@H](Nc1cccc(CN2CCCCC2=O)c1)c1ccccc1F
",4.5113,0.838181972305,2.461364637451183
"COc1ccc(-c2ccc(CO)o2)cc1NC(=O)COc1ccccc1
",3.465,0.66508726763,1.953927335617505
"CCOc1ccc(NC(=O)c2cccc(-c3nnnn3C(C)C)c2)cc1
",3.572,0.716092901029,2.0597344790686503
"C[C@H](NC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C)C(=O)N1CCCCC1
",1.4761,0.811825918664,3.158817913132416
"CCOC(=O)c1ccc(-n2c(N)c(C#N)c3c(c2=S)COC(C)(C)C3)cc1
",3.68867,0.624458872469,2.789885629197689
"CSc1cccc(NC(=O)C(=O)N2CC[C@@H](Cc3ccccc3)C2)c1
",3.4382,0.661741870917,2.55013507632677
"Cc1nn(C)c(C)c1C(=O)C(=O)Nc1nc2c(C)cccc2s1
",2.77646,0.588828966016,2.3707551575892167
"Cc1noc2ncn(CC(=O)c3ccccc3)c(=O)c12
",1.57582,0.680453570017,2.1884510180635037
"CC(C)N(C)C(=O)C1CC[NH+](Cc2cccc(-c3ccccc3F)c2)CC1
",3.1544,0.8484999617769999,3.2763375002995607
"CCCCNC(=O)[C@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)C1
",2.4293,0.447824002384,2.6684776814060283
"O=C(Nc1c(F)cc(F)cc1F)c1cnc(-c2cccs2)s1
",4.5412,0.727011124377,2.390203754209089
"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1
",4.8497,0.7517224011370001,1.8938264795739048
"Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1
",4.4740199999999986,0.456345394793,2.3174141232359275
"CCN[C@](C)(C(=O)OCC)c1cc(F)c(C)cc1F
",2.66102,0.833552057059,2.9652055529054153
"CNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1
",3.38924,0.7011872127809999,1.9643909978234468
"N#CC1=C(N)Oc2[nH]nc(-c3cccc4ccccc34)c2[C@H]1c1c(F)cccc1Cl
",5.2405800000000005,0.450306728614,3.265994456072576
"CC1CCN(C(=O)c2ccc(NC(=O)CCc3ccc(N)cc3)cc2)CC1
",3.7122,0.7709630889489999,1.8770276601397209
"OCC[C@@H]([NH2+]Cc1cnn(-c2ccccc2)n1)c1cccs1
",1.5159,0.701044977024,3.776324652958187
"C[C@H](c1ccc(Cl)cc1)S(=O)(=O)Cc1coc(-c2cccs2)n1
",4.7325,0.624559589703,2.971675269928696
"CCn1cc([C@](C)([NH3+])c2ccc(C)c(F)c2)cn1
",1.85592,0.890781747974,3.454672971008605
"COc1ccc(F)cc1NC(=O)[C@@H](Oc1ccccc1C#N)C(C)C
",3.74808,0.842583672043,2.597804474320082
"C[C@H]1Cc2ccccc2N1C(=O)NC12CC3CC(CC(C3)C1)C2
",4.1160000000000005,0.799872827848,4.030485812009425
"O=C(Nc1cc(F)c(F)c(F)c1)[C@@H]1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21
",4.7923,0.5713608685480001,3.2930055992781915
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc3c(c2)COC3)cc1
",3.97662,0.54788990362,2.201518595072409
"Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)CC[C@@H]3CCCO3)nc2c1
",5.40554,0.54389571357,2.809994376265782
"Cc1ccc(C(=O)Nc2ccc(N3CCC([NH+]4CCSCC4)CC3)cc2)c(C)c1
",3.15624,0.801757108346,3.2206368995432038
"CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)cc(N2CCCCS2(=O)=O)cc1C
",1.43114,0.658828142598,3.3494401817896966
"CCOc1ccc(N(CCC#N)C(=O)Cc2ccc[nH]2)cc1
",2.90278,0.8468769191709999,2.47682006048346
"CC(=O)c1ccccc1C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",2.6098,0.781061744219,2.042887241859841
"CCCCNC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1
",1.6828,0.741626186397,1.9374417020487995
"CCc1cnccc1C(=O)/C=C/c1cc(OC)cc(OC)c1
",3.5573,0.589532539472,2.28059804701306
"CCO[C@H]1C[C@@H]1C(=O)Nc1ccc(OC)c(N2CCCC2=O)c1
",2.1855,0.87549261794,3.0391578416389287
"COC(=O)c1ccc(/C=N/O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
",3.4931,0.342380589503,2.746176517848527
"FC(F)(F)COCC[C@H](CCl)c1ccccc1Br
",4.7405,0.510710852822,3.0768764246977733
"N#Cc1cnc(SCCOc2ccccc2)nc1N
",2.10158,0.5115235327090001,2.229961950517525
"Cc1cccc(C[NH+]2CCC(NC(=O)N[C@H]3CC[NH+]4CCCC[C@H]34)CC2)c1
",0.05122,0.609744582477,5.307857712245385
"CSc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3
",2.0013,0.739361731996,3.0123092721457603
"CC[C@H](C)[C@H](O)c1ccc(Br)cc1F
",3.6677,0.856014802359,2.9227653167592798
"Cn1nc(C(=O)N2CCc3ccccc3C2)cc1NC(=O)C1CCCC1
",2.7473,0.918634336232,2.2727267202328925
"CC(C)(C)OC(=O)C1CCC(NC(=O)CSc2ccc(F)cc2)CC1
",3.9345,0.611355849442,2.1566485605913592
"[S-]c1nnc(-c2ccn[nH]2)n1-c1ccccc1
",1.5632,0.6991157268889999,3.045106274148248
"Cc1nc2ccccc2n1CCNC(=O)CCNC(=O)c1cccs1
",2.34252,0.682933259898,2.1168512361766414
"O=C(Nc1cc(-c2ccccc2)ns1)N1CCC[C@H](O)C1
",2.7987,0.890703626359,2.8180801087537986
"Cn1ccnc1[C@H](O)c1c[nH]nc1-c1ccccc1
",1.8919,0.7543788374779999,3.14653830815017
"CC(=O)c1ccc(NC(=O)Cc2csc(-c3cnccn3)n2)cc1C
",3.29232,0.700077154284,2.318959795223229
"CCCC1CN(c2cc(N)ccc2F)C1
",2.6442,0.7709534337199999,2.197060698541252
"Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc(Cl)ccc2O)c1C
",4.0800800000000015,0.7971746726060001,2.1598474951177917
"C[C@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCc2sccc2C1
",1.9945,0.894495750511,4.085924747096364
"C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)cs1)C(=O)[O-]
",-1.1334,0.779676612074,3.3008016219791982
"CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(C)cccc4s3)CC2)cc1
",4.39922,0.592187404236,2.318799467739586
"C[C@@H]1OCC[C@H]1C(=O)N(CC(=O)N1CCCC1)C[C@@H]1CCCO1
",1.0414,0.76853154743,3.5476179427845786
"C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](C#N)CCC#N)C1=O
",2.03626,0.844878849526,3.379092279508749
"CCN1CCN(C(=O)[C@H]2CCC(=O)N(C)[C@H]2c2ccccc2)CC1
",1.7602,0.854969994057,2.9075685684434878
"CC(C)[C@H](NC(=O)C=C1CCSCC1)c1nc(-c2ccncc2)no1
",3.3983,0.8088372632340001,3.4797946917113864
"O=C(CCS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2)N1CCOCC1
",1.2749,0.762706331524,2.531281788722687
"O=C(NCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
",1.4312,0.668173308434,2.8967431155820216
"Cc1nc(C)c(C(=O)N2CCC(c3cc4c(C)cccc4cn3)CC2)o1
",4.16786,0.6695456267509999,2.6467758512100232
"C[NH+](C)CCN1C[C@@H](C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)CC1=O
",-0.1266,0.7346276848559999,4.1283693111360575
"CCN(CC(C)C)C(=O)CC[C@@H](C)O
",1.6519,0.715536747207,2.7208798104576517
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cc3cn4ccsc4n3)CC2)c1C
",2.70508,0.614809096949,2.6567567018762808
"CCC[NH+]1CCC(N[C@@H](C)c2nc3c(s2)CCCC3)CC1
",2.1298,0.875741774904,4.3909078515028535
"CNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
",3.2622,0.470034426149,2.858944524472029
"COc1ccc2c(c1)[C@](C#N)(OC)CCC2
",2.39678,0.7637534469380001,3.186697700113844
"C[C@@H]1CC[C@@]1(C[NH3+])c1cccc(Cl)c1
",2.2496,0.777624889905,3.845465044889776
"Cc1csc([C@@H](C)NC(=O)[C@H](C)c2ccc(Br)s2)n1
",4.2564199999999985,0.850584936006,3.3779860654440497
"C=CCC1(CC=C)CNCC[NH2+]1
",0.044,0.584729691782,4.938582737878424
"Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1
",2.8203,0.506936128144,2.3720955791425897
"c1cc2c(c[nH+]1)NC[C@H](C1CCCCC1)N2
",2.287,0.760088529138,4.37879577703692
"CO[C@H](C)C(=O)Oc1ccc2oc3c(c2c1)CCCC3
",3.2519,0.626183837528,2.8948504452581645
"CC[NH+]1CCC[C@H]1CN(C)[C@]1(C[NH3+])CCC[C@H](C)[C@@H]1C
",0.4222,0.769753315028,5.9528066176009595
"O=C(Cl)c1cc(Cl)cnc1Cl
",2.7674,0.5239014394129999,2.3565366758197768
"CCN(C[C@H]1CCCO1)c1nc(Cl)ncc1Cl
",2.7887,0.787695592587,3.162713883529145
"O=S(=O)(Cc1ccon1)N1CCN(Cc2cnn3c2NCCC3)CC1
",0.3343,0.833141375916,3.173282848400035
"CC(=O)c1ccc(NC(=O)c2ccc(N(C)C)nc2)cc1C
",2.91092,0.873943892977,2.030070280263679
"O=C([O-])c1cccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1
",-1.3104,0.699813935634,3.0758799308534335
"C[NH+](C)[C@@H]1CCN(CC[C@@H]2CCCC2=O)C1
",-0.0355,0.7477026990060001,4.4593286741909415
"C[C@@H]([NH2+]Cc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)NC(=O)CO2
",3.1489,0.876113923238,3.5792721930056186
"CC(C)CCC(=O)NCc1ccc(C(=O)[O-])o1
",0.6955,0.804088132693,2.6183692574258397
"C[C@H]1CCN(C(=O)c2c(F)cccc2F)C[C@H]1O
",1.8077,0.836833401447,2.8924561585864867
"Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)sc2ccc(F)cc12
",2.47182,0.7429132988689999,2.8472379111084716
"CC(=O)N[C@H]1C(=O)N(CCCOc2ccc3ccccc3c2)c2ccc(Cl)cc21
",4.4861,0.58474154725,2.6902569637102776
"O=C(CCc1ccccc1)NC[C@H]1CCCN(C(=O)c2cccc(=O)[nH]2)C1
",1.9761,0.823366675905,2.63108702092306
"CC(C)(NC(=O)CCc1ccco1)c1ccc(Cl)c(Cl)c1
",4.5705,0.835823327142,2.2417247875409227
"CCN(CC)c1ccc(/C=C(/C#N)c2nc3cccc(C)c3[nH]2)cc1
",4.7817,0.654677271962,2.5667844972817337
"Cc1ccccc1NC(=O)C(=O)NCC1CCN(c2ncccn2)CC1
",1.75632,0.8241304199539999,2.1382417971559686
"CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)o1
",3.6463,0.350403998561,2.2123028833035256
"O=C(CSc1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CC1
",3.9193,0.611978893978,1.972359335617508
"CC[C@H](C)[C@@H](C)NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl
",2.4874,0.878546751216,3.373850797296756
"CCCNC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1
",3.8924,0.5814638880049999,3.276993265570068
"C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1
",1.3955,0.81104235361,2.0304388679055467
"Cc1cc(N2CC[C@@H](SCc3ncoc3C(C)C)C2=O)n(C)n1
",2.87862,0.834508201367,3.965978661200884
"CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
",2.7014,0.756349218988,2.5660951666235143
"C[C@H](NC(=O)N[C@H](C)Cn1cc[nH+]c1)C(=O)N1CCCCC1
",0.3909,0.842999236611,4.0173237545405325
"CSc1ncccc1C(=O)N1CC(=O)N(Cc2cnn(C)c2)C[C@H](OCc2ccncc2)C1
",2.002,0.494333179239,3.2294612013377213
"CCN(Cc1cccs1)C(=O)NCCC(=O)Nc1ccc(C)cc1Cl
",4.27022,0.7234015273919999,2.15382156584697
"CCCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)C(C)C)ccc21
",2.6096,0.8445653037340001,3.3567914311928932
"C[C@H]1CN(CCNS(=O)(=O)c2cnn(C)c2)CCO1
",-0.5809,0.8166315822560001,2.9083993293930788
"C#CCOc1ccc(C(=O)OC(C)C)cc1
",2.2638,0.575337020028,1.953309314509172
"CCC(C)(C)[C@H](Cl)[C@@H](C)c1ccncc1
",4.2287,0.67131889286,3.3803179330311424
"C[C@H](Oc1cccc(F)c1)C(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.9275,0.6867039724519999,4.209228685124457
"COc1cc(C=O)ccc1OCC(=O)N[C@H](C)c1ccccc1
",2.7639,0.7938821629009999,2.235794796555913
"COc1ccc(C(=O)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1
",4.2777,0.529899858604,2.1773238084975013
"Nc1cc(Br)ccc1OC[C@H]1CCCO1
",2.5891,0.857813190602,2.5261778712975147
"CCc1ccc(NC(=O)NCc2cccn2Cc2ccc(F)cc2)cc1
",4.5596,0.642263499182,1.9644577971559676
"Cc1noc(C)c1CC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C
",3.12408,0.480864190941,2.594360258694429
"O=C([O-])[C@H]1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCn1cccn1
",-0.3572,0.7275784777490001,3.9319485004378714
"Cc1csc(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)n1
",1.23542,0.854761577031,3.2461973080476003
"Cc1cc(CSc2ncccc2C(=O)N2CCc3ccc([N+](=O)[O-])cc32)no1
",3.78142,0.356245550271,2.5647452369703547
"O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccccc1O
",-1.2825,0.71832735596,3.315928058115529
"C[C@H]1COC[C@@H](C)N1C(=O)c1[nH]c2ccccc2c1Br
",3.1798,0.8561772512710001,3.384710884343937
"C[C@H](Nc1ncnc2c1CCCCC2)c1ccccc1F
",4.0577,0.83260509483,2.6926770822720836
"C[C@H]1CCC[NH+]1CC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
",1.3159999999999998,0.754919954254,4.294562233601859
"N#CCCCCS(=O)(=O)N1CCc2sccc2[C@@H]1c1cccs1
",3.780780000000001,0.709196084396,3.2349407459910946
"COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(OC)c1O
",2.6333,0.585991414717,2.3508814125405837
"CCc1cccc(CC)c1N1/C(=N/C(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21
",0.9429,0.6800023638789999,3.961780830418359
"CC(C)[C@H](NCC(=O)N1CCCc2ccccc21)c1cccnc1
",3.3477,0.900595976691,2.69292450367192
"CC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@H]2c1ccccc1
",1.2634,0.829880884793,3.6826117064696895
"C[C@H](C(=O)NC1CCCCC1)S(=O)(=O)Cc1noc(-c2ccsc2)n1
",2.5503,0.8207210424889999,3.0764054446908013
"C[C@@H](CN1CCN(c2ccccc2)CC1)Nc1ccncc1[N+](=O)[O-]
",2.6124,0.641080051906,2.641025460942154
"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)NCc1cccc(C(N)=O)c1
",3.0455,0.765756861322,3.1419885961783853
"Cc1cccc(CC(=O)OCC(=O)Nc2cc(C)ccc2C)c1
",3.33626,0.845963649781,1.7411868883584491
"C[C@H]1CCN(C(=O)C(=O)Nc2cnn(-c3ccccc3)c2)C[C@@H]1O
",1.0401,0.817592156945,3.1075558987602303
"C/C(C=O)=C/c1ccc(OCC[NH+](C)C)cc1
",0.8121,0.592567668797,3.372308153035318
"C[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccs1
",1.186,0.7501933895180001,3.3949344314848906
"C(=C/c1ccccc1)\CN1CCC[C@H]([NH+]2CCCC2)C1
",1.8429,0.883774655537,4.015958097080027
"Cc1c(C[NH2+][C@H](CO)c2ccc(Cl)c(F)c2)cnn1C
",1.31802,0.8843635317640001,3.8976328523247834
"COc1ncc([C@H](O)c2nccs2)cn1
",1.0234,0.852750426835,3.2072927192402703
"Cc1csc(CCCCN[C@H]2C[NH+](C(C)C)C[C@@H]2C)n1
",1.67542,0.755882421562,4.586501882285099
"CN(C)C(=O)c1cccc(NCc2cc(C(=O)[O-])cs2)c1
",1.4255,0.915921155332,2.6205483949679795
"Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN2CCOCC2)cc1
",4.20292,0.8419327623180001,1.908530736864908
"CN(CCCn1cc[nH+]c1)C(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",2.8986,0.887230153329,4.309857694239484
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CCOC1CCC1
",-0.1823,0.7082449686750001,4.741690086372986
"Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C
",3.65924,0.829982930255,1.8498338565748629
"COc1ccc(-c2n[nH]cc2CNCC(C)(C)[NH+](C)C)cc1
",1.098,0.72725440693,3.4565314278046633
"CN(C1CC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
",2.7912,0.8272726017800001,1.849352554857962
"C[C@H]1CN(c2ccc(CNC(=O)Nc3cccc(F)c3F)c[nH+]2)C[C@@H](C)O1
",2.7142,0.856940052374,3.8897679420571496
"CN[C@]1(C#N)CCC[C@@H](O[C@@H]2CC[C@@H](C)[C@@H](C)C2)C1
",3.25208,0.8369730840430001,4.254752997031043
"COC(=O)c1ccccc1NC(=O)c1oc2cc(OC)ccc2c1C
",3.78872,0.7098243006399999,1.9430178295832368
"Cc1ccnc(NNC(=O)[C@H]2CCOc3ccccc32)c1
",2.39942,0.849337649791,2.8635703987916283
"Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)[N-]c2ccccc2I)cc1
",4.48802,0.343021833534,3.1488673273014984
"Cc1cc(C)n(C[C@H](C)CNC(=O)NCc2sccc2C)n1
",3.00536,0.850369811029,2.9546635025071257
"CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
",4.3392,0.440206733493,2.569803979934708
"COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O
",3.1513,0.340160223112,2.8329250327573803
"Cc1cccc2nc(C(=O)N(Cc3ccco3)Cc3cccs3)cn12
",4.1398199999999985,0.522073221005,2.503392648189287
"CC/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)CO
",2.1092,0.656817157908,2.718928656761145
"CNC(=O)c1c(NC(=O)[C@@H]2CCOC2)sc2c1CCCC2
",1.9615,0.901730562046,2.8286605375053746
"C[C@H](CC#N)[NH+]1CCC(CNC(=O)c2cnn(C)c2)CC1
",-0.25302,0.8115537565950001,4.263453601390642
"O=C(NCCc1cccc(F)c1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12
",4.1358,0.482924178009,3.108695955779192
"CCC[NH2+][C@@H](C)c1ccnc(SCc2cccc(C)c2)c1
",3.71672,0.7676440019930001,3.642036691351528
"CC(=O)c1ccccc1CC[C@H]1CCS(=O)(=O)C1
",2.2565,0.787157294992,2.725203727680505
"CCO[C@H]1C[C@H]([NH2+]Cc2cscc2C)[C@]1(C)CC
",2.71362,0.839255689201,4.945008029369093
"CCCCN1C(=O)C2=C(CCCC2)[C@@H]1SCc1ccccc1
",4.7588,0.720884237163,3.041513928106114
"O=C1C[C@@H](C(=O)n2ccnc2)CN1c1ccccc1F
",1.7155,0.843277766302,2.798000242829016
"Cc1ccnn1C[C@@H](C)C(=O)NC[C@H](c1cccs1)[NH+]1CCCCCC1
",2.20552,0.781744980532,4.391127226767809
"Cc1cc(C(=O)Nc2ccc(Sc3nncs3)c(Cl)c2)[nH]n1
",3.62652,0.7301485915629999,2.7908794011427998
"CN1CCN(C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)c2cc(F)ccc21
",2.2571,0.827626119375,2.8265448565465494
"CNC(=O)c1cc(Cl)ccc1NC(=O)c1sc(CC(C)C)nc1C
",3.91532,0.815149261211,2.2326264134574743
"Cc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)o1
",3.60844,0.816683701762,2.4667923733003883
"Cc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)CCc3cn[nH]c3)[C@@H]4C2=O)c1
",1.7012200000000002,0.7469020237489999,5.084177165391176
"NC(=S)[C@@H]1CN(c2ncccc2F)CCO1
",0.7120000000000001,0.786280532669,3.185719238575384
"C[C@@]1(C(=O)Nc2cc[nH]n2)CCCc2ccccc21
",2.6424,0.863350025326,3.4917380284298893
"O=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2)cc1
",3.8397,0.751364534411,2.0827243130997197
"CC[NH+]1CCC[C@H]1CN(C)Cc1cc(F)ccc1C[NH3+]
",0.0666,0.78109288152,4.961394675552726
"COc1cccc(OC)c1C(=O)N1CCC[C@@H]1c1ncc2c(n1)CC[NH2+]C2
",1.0906,0.884138530566,3.7620976718106345
"Cn1cc(C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)c2ccccc21
",3.8285,0.444127235925,2.2454041156841735
"C[C@@H](C#N)CC(=O)c1cccnc1
",1.81408,0.661036852379,2.7792428209281863
"O=C(c1ccco1)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@H]32)CC1
",3.313,0.812299538467,2.9156429418685668
"COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
",3.8848,0.830794293545,2.685307196778602
"C[C@H](O)C[C@H](C)CNC(=O)NCC1(C(=O)N(C)C)CCCC1
",1.3412,0.670537936812,3.5474964634609183
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NC(C3CCCC3)C3CCCC3)C2)CC1
",2.1298,0.773588873411,3.872142135281834
"CN(CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1)C(=O)C[C@H]1C=CCC1
",1.8296,0.736488143751,4.295228765229348
"Fc1cccc(NCc2cccn2-c2nnc(N3CCCCC3)s2)c1
",4.0703,0.720049205232,2.459636059461465
"Cc1ncccc1NC(=O)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",-0.39188,0.758405006274,4.194534120413808
"CC[C@H](C)[C@@H]1CN(Cc2sccc2C)[C@H](C)C[NH2+]1
",2.2387200000000003,0.888862663257,4.647905567830632
"O=C(Cn1ccc([C@@H](O)C2CC2)c1)NC1CC1
",1.2101,0.814044395618,3.1154004219906843
"O=C(Nc1ccc2c(c1)COC2)c1cc(Cl)ccc1Cl
",4.2759,0.862458653326,2.0088008156343515
"C[NH2+][C@]1(C(N)=O)CCC[C@@H](SCc2cc(C)cc(C)c2)C1
",1.89654,0.8779737422470001,4.198471193280084
"COc1ccc(-c2csc(CNCc3cccnc3)c2)cc1
",4.1085,0.7157632391940001,2.029294718133503
"CC1=C(CN(C)C(=O)c2cnc(C)nc2C)[C@H](C)N=N1
",2.29374,0.849401878193,3.650741943233873
"C[NH2+][C@H](Cc1ccc(F)cc1Cl)c1ccc(Cl)c(OC)c1
",3.6181,0.867979866441,3.311154914163198
"CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)COc4cccc(C)c4)ccc3[nH+]2)CC1
",2.01304,0.644672590689,3.8831963570164
"O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(Cl)cn1
",3.5835,0.644107991146,2.0687260451631837
"COc1nc(C(=O)N(C)OC)cc2ccccc12
",1.8768,0.780703034381,2.305795425991916
"CC(C)(C)SCC(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",3.2826,0.8681579225630001,2.1884761606333747
"CC[C@H](NC(=O)[C@@H](CC)Oc1cccc(C)c1)c1ccccc1
",4.4199199999999985,0.786524726469,2.6320106227040174
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1
",2.301,0.7249752701100001,2.5324336729139585
"COc1ccc(O)c(C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)c1
",2.69456,0.776093367218,1.9606016886653317
"Nc1ccc(SCc2nc(-c3ccco3)no2)c(F)c1
",3.3432,0.575606884263,2.4481433815983333
"CN(C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)[C@H]1CCCc2ccccc21
",4.8001,0.431760316682,2.9297176561246605
"O=C1CCC[C@H]1CC[S@](=O)C1CCCCC1
",2.8271,0.7542347256399999,3.6700133564651884
"CC(C)c1ccccc1NC(=O)CN[C@@H](C)c1ccccc1
",4.0993,0.810763388671,2.177934616691724
"Cc1cn(C)nc1C(=O)Nc1nc2c(s1)Cc1ccccc1-2
",3.00852,0.6124178579,2.503347533010933
"O=C(Nc1ccc(Cl)cc1Cl)c1cccc2cccnc12
",4.7939,0.705438425057,1.7795282358167857
"C[NH2+][C@@H]1CCCCC[C@H]1c1nc(C(C)(C)OC)no1
",1.5606,0.84939398904,4.4127796793772855
"CC(C)n1c(CN2C[C@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
",0.6238,0.827247280279,3.3773846841581734
"COc1ccccc1C[C@@H]1CCC[NH+]1Cc1cn(C)c(=O)n(C)c1=O
",-0.1174,0.8485988657279999,4.190734951502768
"Cc1ccc(C[NH+](C)Cc2c([O-])[nH+]nn2-c2ccccc2)s1
",0.34482,0.7548829834,4.62916269184238
"COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
",0.8063,0.7536318966359999,3.0545889828054538
"C[C@@H](OC[C@H]1CCCO1)C(=O)Nc1cc(-n2cccc2)ccc1F
",3.139,0.872140795016,3.0619625680500184
"COc1ccc(N2C[C@H](C(=O)N3CCC(Oc4nc5cc(OC)ccc5s4)CC3)CC2=O)cc1
",3.7364,0.518361670482,2.9247166594177294
"O=C([O-])c1ccc2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)[nH]c2c1
",0.7773,0.576877229595,2.585907036241208
"CCCC1CCC(N2CCS(=O)(=O)CC2)CC1
",2.0757,0.7818533843440001,2.5140463895328637
"COC(=O)[C@H]1CC=CC[C@@]1(C)C(=O)N[C@@H](C)c1ccccc1
",3.0093,0.679558248282,3.4663590072221964
"COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cccc(C)c1OC
",1.50252,0.7737387063560001,2.4362340398428586
"COc1ccc(O[C@H](C)C(=O)Nc2cccc(N3C(=O)NC[C@H]3C)c2)cc1
",3.0193,0.811434122506,2.967914703190752
"COc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)c(Cl)c1
",2.9903,0.847961977555,1.9599472178069528
"Cc1nnc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)o1
",3.86272,0.736362231094,1.9953920013144335
"O=C(Oc1ccc2nccnc2c1)c1cccc(-n2cncn2)c1
",2.4297,0.426102931804,2.250722511465641
"CC(=O)N1CC[C@H](C)[NH+](Cc2ccccc2)CC1
",0.7122,0.832053108684,4.012091009449909
"O=C(CCC1CCCC1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
",3.7207,0.748046466609,2.2527153109504483
"COc1cccc(-c2nc(C(=O)O[C@@H](C)CNC(C)=O)c(C)[nH]2)c1
",2.07512,0.7939589404709999,2.8696204902939915
"Cc1cccc(Cl)c1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3
",4.45912,0.305479550353,2.492377239730104
"CC1=C(C(N)=O)[C@H](c2ccc(C#N)cc2)N2NC(c3ccccc3)=NC2=N1
",1.99528,0.881325412782,2.9041714902998383
"COc1ccc([C@@H](NC(=O)N2CC[C@@H]3CCCC[C@@H]32)C2CCOCC2)cc1
",4.137,0.8311455151010001,3.302719055964957
"Cc1nc(-c2ccc3c(c2)n(CC(=O)N2CCN(c4cccc(C)c4C)CC2)c(=O)n3C(C)C)no1
",3.70796,0.413641230519,2.660056119364292
"O=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CC1)N1CCCCC1
",3.1739,0.759540012734,2.2306550314113363
"CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cccnc1
",5.3923,0.439859730881,2.130272064378369
"CC[NH2+][C@@H](c1ccccc1SC)[C@H](C)c1ccncc1
",3.2316,0.8136606182739999,3.9354788282421436
"CCCCCC(=O)Nc1cccc(NS(C)(=O)=O)c1
",2.5769,0.753804015749,1.7287998310984811
"O=C([O-])[C@]1([NH2+]C2CC2)CCC[C@H](SC2CCCCC2)C1
",1.2094,0.839736606417,4.816300690590324
"Cc1cc2c(=O)n(C[C@H](O)COCc3ccccc3)cnc2s1
",2.34412,0.754183997075,2.7249889977393456
"Cc1ccc(-c2nnc(NC(=O)N3CCN(c4cc[nH+]cc4C)CC3)s2)cc1
",2.99014,0.7322330376299999,3.020422929278048
"C[C@H](N[C@H](C(N)=O)c1ccc(F)cc1)c1ccc(F)cc1Cl
",3.4954,0.864381399271,2.8061627867985965
"CCO[C@@H]1C[C@H]([O-])C12CCN(c1ncnc3c(C)cccc13)CC2
",2.06252,0.867741053338,4.20164891656135
"O=C1[C@H](Oc2ccccc2)[C@H](c2cccs2)N1Cc1ccc2c(c1)OCO2
",4.0079,0.606446485868,3.083289237603706
"Cc1ccc(/C=C\C(=O)OCCNC(=O)c2ccncc2)cc1Cl
",3.02982,0.491147920678,2.115516740641601
"Cc1cc(C(=O)N2CCC(CNC(=O)/C=C/c3ccccc3Cl)CC2)no1
",3.31822,0.784124034532,2.3560380497501097
"CSCC[C@H](NC(N)=O)C(=O)Nc1ccc(C)c2ncccc12
",2.27172,0.757233585087,2.6498043823547306
"O=C(NCCc1ccc2c(c1)OCO2)Nc1nccs1
",2.236,0.908051672327,2.141436264752586
"COC[C@H](C)NC(=O)Nc1cccc(-c2nc(C)c(C)o2)c1
",3.11484,0.877994752581,2.6184402994806413
"COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)s1
",4.28742,0.574552304265,3.675570565215201
"CCOC(=O)c1sc2ncnc(N(C)Cc3ncnn3C)c2c1C
",1.94132,0.656291991066,2.742609382635253
"CC[C@H](C)NC(=O)Nc1cc(-c2ncco2)ccc1C
",3.5700199999999995,0.872692324158,2.655522712464643
"O=C(NCCCCOc1ccc(Cl)cc1)c1cnc2ccccc2n1
",3.8722,0.632225486425,1.9052103510343856
"CCC(=O)N1CCC([C@@H](NC(=O)c2ccccc2)C(=O)NCC(C)C)CC1
",2.2058,0.7712655360100001,2.611432725065072
"COc1cc(C)sc1C(=O)N(C)CC(=O)Nc1cc(C)on1
",2.0722400000000003,0.914279703782,2.5000710494944482
"CC(C)CN1CCO[C@H](CNC(=O)N2CCSC(C)(C)C2)C1
",1.8802,0.8606786212049999,3.330895280565132
"O=C([O-])CCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3
",1.9344,0.491487511215,3.6845753663174783
"O=C(NCc1cccc2ccccc12)N[C@H](CCO)c1cccs1
",3.8242,0.618830306277,2.585229061722563
"O=C(NC[C@H]1CCOc2ccccc2C1)c1cc(=O)c2ccccc2o1
",3.1642,0.777460440133,2.6825661636218854
"Cc1ccc(CCC(=O)Nc2ccc(SCc3cccnc3)cc2)o1
",4.84662,0.590921340209,2.115313406882649
"O=C(NCCc1ccc2c(c1)OCO2)NC[C@H]1CCCO1
",1.436,0.8701173177179999,2.5586258476790733
"C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(Cl)cc1
",3.9839,0.649502810882,2.692275863721674
"COc1cc2cc(C(=O)N(C)Cc3ccc(Br)o3)[nH]c2c(OC)c1OC
",3.8214,0.632377741562,2.6084948740790437
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc(F)cc2Cl)C1
",3.7352,0.82146343622,2.3360566051849516
"O=C(COc1ccc(Cl)cc1)Nc1cccc(C(=O)NC2CCCCC2)c1
",4.42,0.738656359144,1.774620044678258
"CCN(C(=O)CN1CCn2c(nn(C)c2=O)C1)[C@H](C)c1ccc(F)cc1
",1.1462,0.811603593021,3.1506190988445564
"Cc1nc(CN2CCC[NH+]3CCCC[C@@H]3C2)cs1
",1.09462,0.876350074711,4.566904652410722
"CCCCc1nc(Cl)c(CN2CC[C@@]3(CCCNC3=O)C2)[nH]1
",2.5078,0.873422732661,3.8676657627617383
"CCn1ccnc(NC2CCN(C(=O)c3ccccc3F)CC2)c1=O
",2.119,0.926067338627,2.2378544864475
"CCc1cc(C(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)[nH]n1
",2.9723,0.869998768204,3.3970624021832125
"O=C1CN(/N=C\c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1
",1.9898,0.6816602815880001,2.8707228512014002
"O=C(c1c(F)cccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1
",4.0949,0.781480780639,1.8286337374708757
"c1ccc2c(c1)CCN(c1ccc(-c3nc4ccccc4[nH]3)cn1)C2
",4.1876,0.577053614558,2.1405220054074117
"CC(=O)Oc1ccccc1C(=O)c1ccccc1Br
",3.6054,0.480614740858,1.809560989968638
"CC[NH2+][C@@]1(CO)CCC[C@H]1CCSc1nc(C)cs1
",2.04822,0.7614213340009999,4.607909142367127
"Cc1cccc(-c2nc(C[NH+]3CCC(NC(=O)C4CC4)CC3)no2)c1
",1.1185200000000002,0.8658740961929999,3.3926608515612573
"C[NH2+][C@H](C)C(C)(C)C[NH+]1CCC[C@@H](C)CC1
",0.2992,0.706687706576,5.875454796077926
"O=C(Cc1noc2ccccc12)N[C@H]1CCCC[C@H]1OC1CCCC1
",3.7569,0.872204654842,3.176061746869564
"CCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1
",2.8136,0.7255601997679999,2.1114254216535127
"CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)COc2ccc(F)cc2F)cc1
",2.9132,0.755475503448,2.4553968410326537
"COC(=O)c1ccc(NC(=O)N2CC[NH+](CCC(C)C)CC2)cc1
",1.2517,0.80627263213,3.1800899796501785
"CCn1cnc(S(=O)(=O)N[C@H](CC(C)C)C(=O)[O-])c1
",-0.6541,0.748203045755,3.5426760144438765
"COc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCOCC4)CC3)c(=O)c3sccc32)c1
",2.9468,0.518238342946,2.5878316560871184
"CC(C)(C)CC(C)(C)NC1=[NH+]CCN[C@H]1C(C)(C)C
",1.2878,0.7139985328389999,4.450193458713891
"N#Cc1ccncc1N1CCC(NC(=O)c2ccccc2F)CC1
",2.49118,0.940668555433,2.2469083892743
"CC(C)OCCCNC(=O)c1ccc2c(c1)NC(=O)CO2
",1.5624,0.787293441973,2.202623281449119
"O[C@H](CN(Cc1c(Cl)nc2ccccn12)C1CC1)c1ccccc1
",3.6857,0.722762775152,2.8958970789227565
"O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2ccnc(-c3ccccc3)c2)CC1
",4.0563,0.656244149396,1.98658062667932
"COc1cc(C[NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1OC(C)C
",1.4864,0.766321008699,3.1200891415467917
"CN(C)C(=O)C[C@@H](C[NH3+])N(C)[C@@H]1CCSC1
",-0.4875,0.740176001708,4.366019049861782
"CCOC(=O)C1=NN(c2ccc(F)cc2F)[C@@H](C(=O)[O-])C1
",0.2125,0.760528561046,3.2776932500559823
"Cn1cc(C(=O)NCc2ccccn2)c(CC2CCN(C(=O)C[C@H]3CCCCO3)CC2)n1
",2.4854,0.71532190916,3.1470489324219955
"Nc1cc(=O)n(C2c3ccccc3Oc3ccccc32)c(=O)[nH]1
",1.8622,0.565080533183,2.5940152974493578
"C[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1sccc1C#N
",2.50938,0.8431862384029999,2.6091769955714383
"C[C@@H]1[NH2+]CC[C@H]1C(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1
",-1.6169,0.673061127729,4.9950868166110185
"C[C@H](NC(=O)[C@H]1CC[NH2+][C@H]1C)c1nnn[n-]1
",-2.0222,0.655443817374,5.9856161556485885
"CN(C)c1nc(N)nc(C[NH+](CCCO)[C@@H]2CCCc3ccccc32)n1
",0.3647,0.677554247643,4.276215052131634
"COC(=O)[C@H](NC(=O)c1cccc2ccc(C)nc12)c1ccc(C)cc1
",3.49574,0.716524200849,2.5250906214999844
"CN(Cc1cccc(Cl)c1)C(=O)CCNS(=O)(=O)c1ccccc1Cl
",3.3204,0.7604057816500001,2.015674647547879
"CC[C@@H](C)NC(=O)CN1CCN(c2ccnc(N(C)C)n2)CC1
",0.5793,0.842840848549,2.7273017381239613
"C=CCOc1cccc(NC(=O)CNc2cccc(C)c2)c1
",3.61042,0.7479029438860001,1.8789629176263176
"O=C(NC[C@H]1CCCO1)c1cccc2c1N[C@@H](c1ccc(O)cc1O)[C@H]1CC=C[C@H]21
",3.8331,0.5614414792769999,3.762742314603978
"CCOc1nc2ccccc2nc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
",4.6761,0.610569648296,2.246895320752502
"Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CC2=O)cc1
",4.31692,0.606702630943,2.9753920565144885
"C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S
",2.9214,0.423652521485,2.8769457855107667
"C[C@@H](CCN1CCOCC1)N[C@@H]1CCOc2cc3c(cc21)OCO3
",1.9393,0.893191484497,3.2869922444360937
"O=C(NCC[NH+]1CCCC1)[C@@H]1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1
",-0.8642,0.583752959887,4.999928340399613
"Cc1cc2c(N[C@@H](C)[C@H]3CCOC3)ncnc2s1
",2.83662,0.918229560878,3.4485170449528684
"CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C)cc2)CC1
",3.56922,0.8751067044859999,1.9167970342476452
"COC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(C)=O)C2
",2.9994,0.334260144976,2.503279593442548
"Cc1ccc(C(=O)Nc2cc3c4c(c2)[C@@H]2C=CC[C@H]2CN4C[C@@H]2CC=C[C@H]32)cc1
",5.40032,0.6830368694050001,3.8628585021855777
"O=C(Cc1ccc([N+](=O)[O-])cc1Cl)NN1CCCCC1
",2.3078,0.6843705790710001,2.2611105756112178
"O=C(c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
",3.9927,0.352608538558,2.5299037291136544
"Cc1cccc(C)c1NC(=O)NCCN1c2ccccc2C[C@H]1C
",3.87614,0.8677697633879999,2.5450191328279304
"CC1CCN(c2ncc3c(n2)CCN(Cc2ccc(N(C)C)cc2)C3)CC1
",3.3372,0.815179705499,2.371240163021453
"COC(=O)[C@]1(NC(=O)c2cccc(C)n2)CCOC1
",0.45192,0.818815217754,2.9767523047196374
"CC(C)c1nc(CC[NH2+]Cc2nc3c(s2)CCC3)cs1
",2.5178,0.8321317638860001,3.67797547708905
"CCCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(OC)cc3)ccc21
",4.038,0.771309312199,2.2379059471622504
"C[C@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@@H](C)S1
",2.21188,0.8418269564569999,3.3769913788494317
"C[C@@H](Cl)C(=O)N[C@H]1CCCC1(C)C
",2.3086,0.687207669791,3.4823718945527933
"C[C@H](Sc1nnc2n1CCCCC2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.0182,0.652368477812,2.796964044623559
"CCCC[NH+](CC)C[C@H]1CCCC(C)(C)[C@@H]1[NH2+]C
",1.0794,0.6892429752920001,5.580650139259204
"CCn1nc(C(F)(F)F)cc1CNc1cn(C)nc1C
",2.57582,0.937675799133,2.7199209235965647
"C[NH+](C)CC(C)(C)CNC(=O)Nc1ccc(Br)cc1Cl
",2.3947,0.73917255858,3.1976449681055157
"COCOc1ccc(OC)cc1CN(C)[C@H]1CC[NH+](C)[C@@H](C)C1
",1.1753,0.773940673654,4.2517009628894735
"CCOC(=O)c1nn(CC)cc1Cl
",1.7331,0.7070239511849999,2.2413241456132216
"CC(C)c1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
",3.0686,0.7789502552230001,1.97042139431672
"CCn1nnc(NCc2ccc(-c3ccc(C)c(Cl)c3)o2)n1
",3.52692,0.76123707139,2.538512368175768
"CCCN1C(=C2SC(=S)N(CC)C2=O)C=Cc2ccccc21
",4.0216,0.594691186761,2.7519188906855163
"O=C(NCC(F)(F)F)NNC(=O)c1ccccc1Cl
",1.8463,0.7336104714839999,2.052241703705512
"COc1cc(OC)cc([C@H]2CCN(Cc3nnnn3C3CC3)C2)c1
",2.0147,0.811680133688,2.857601426748843
"O=C(NCCc1nc2ccccc2[nH]1)Nc1ccc(N2CCCC2=O)cc1
",3.0539,0.643170847136,2.130378542169081
"C#CCN(Cc1ncc(-c2ccccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1
",2.6173,0.760681180836,3.2262193590722728
"CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2Cl)CC1
",3.56922,0.8751067044859999,1.8694337044267793
"O=C(Cn1cccc1-c1nnc(-c2ccccc2)o1)NCc1cccnc1
",2.9165,0.567084103528,2.2509121156841747
"C[C@H](S[C@H](C)c1ccc(OC(F)(F)F)cc1)C(=O)NC(N)=O
",2.9628,0.857760632323,3.122948542766768
"CCS[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1C#N
",4.21558,0.7642679982359999,3.4443502746996817
"Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1S(=O)(=O)N(C)C
",1.2901200000000002,0.7726165892319999,2.3108188938529537
"Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cccs1
",3.1826,0.39729049942,2.1948807052990684
"CCCCCc1nn2c(C)c(-c3ccccc3)nc2s1
",4.49892,0.617916498046,2.235860357725654
"O=C(NCCc1ccc(F)cc1)N(CCC(F)(F)F)C1CCC1
",3.8847,0.76223580521,2.247392520226581
"Nc1nc2cc(Br)cnc2n1-c1ccc2sccc2c1
",3.9799,0.547940713467,2.6482847609086804
"CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H](C(=O)C4N=N4)CC[C@H]32)C1
",4.8581,0.492997657842,4.615456994107129
"C[C@@H](C(=O)NN)[C@@H](C)Sc1nnc(N)n1C
",-0.4961,0.296108249336,3.818282300564567
"O=C(Nc1ccccc1F)O/N=C/c1ccncc1
",2.8033,0.5200730167800001,2.200691181286756
"CSc1nc([O-])c(C(=O)NCCCc2nc3c(s2)CCCC3)cc1C#N
",2.44668,0.603092319949,3.157932815866987
"Cc1noc(C)c1CNC(=O)CC[C@@H]1CCC[NH+]2CCCC[C@H]12
",1.53524,0.8730714884530001,4.593701159567795
"CSc1cccc(N2C[C@H](c3nc4ccccc4n3C)CC2=O)c1
",3.8157,0.661135562521,2.744955941799008
"Cc1ccccc1Cn1nc(-c2nc(C(C)(C)C)no2)ccc1=O
",2.94752,0.7334793267820001,2.3754961794205567
"CCOC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2s1
",4.42582,0.4983275005390001,2.2539378195916697
"COc1cc(Br)cc(C[NH+]2C[C@H](C)[C@@H](C)C2)c1O
",1.834,0.898350258461,4.539416598146927
"COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C)cc1OC
",4.13152,0.7777096769140001,2.1997438054316536
"O=C(Nc1cc(-n2cnnn2)ccc1F)c1ccc(Br)o1
",2.4092,0.7825929831820001,2.351697466586016
"O=C1CC[C@]2(CCC[NH+](Cc3ccncc3)C2)CN1CCc1c[nH]c[nH+]1
",0.254,0.827046369465,5.691301650334519
"Cc1ccc(C(=O)[O-])cc1N[C@@H]1CC(=O)N(c2ccccc2C)C1=O
",1.41094,0.861080531147,2.9516017987347976
"C[C@@H](CNC(=O)c1ccccc1N1CCCC1=O)N(C)c1ccccc1
",3.0681,0.859836172483,2.6228597953102533
"C[C@@H]1CN([C@@H]2CC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)CC(C)(C)O1
",-0.7473,0.7746432082320001,5.163763122594773
"CCOCCN(C)c1ccc(C(=O)Nc2ccc(C)cc2)cn1
",3.11502,0.787745932178,2.0239198913170284
"CC[C@H]1CN(Cc2cnc(N(C)C)s2)C[C@H](C)O1
",2.2084,0.840060895171,3.480972855603756
"Cc1c(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cnn1-c1ccc(F)cc1
",1.78322,0.812429908692,2.697692538658945
"C[C@H]1CCC[C@H](C)N(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)C1
",3.9415,0.8699765118989999,3.3572358392025863
"CCc1ccc(N2C[C@@H](C(=O)N(C)CCC(=O)OC)CC2=O)cc1
",1.6234,0.7490486990090001,2.591885525259027
"Cc1ccc(N2CCC[C@H](Nc3cnn(C)c(=O)c3Cl)C2)cc1
",2.82302,0.932363798574,2.731710772887276
"Cc1noc(Cl)c1CCC(=O)N[C@H](Cc1ccc(F)cc1)c1ccccc1
",4.80832,0.605843616092,2.643410651138998
"Cc1nnc(CSCCOC[C@@H]2CCCO2)n1C
",1.55232,0.710781080008,3.1168285560828703
"CCn1cc(C(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)cn1
",2.94652,0.804735777898,2.080369908062416
"CCOc1ccc([C@H](C)[NH3+])cc1CN1C[C@@H](CC)CC1=O
",2.1467,0.875871671258,3.568982068611648
"Cc1cc(C)c(C)c(OCCCNC(=O)N2CC[C@H](C(N)=O)C2)c1
",1.89756,0.7846257036859999,2.619733077706579
"O=C(NCc1nc(-c2ccccc2F)no1)c1ccco1
",2.3987,0.7967318868100001,2.100110959650328
"CCOc1ccc2cc([C@H]3CC(c4cccs4)=NN3S(C)(=O)=O)c(=O)[nH]c2c1
",3.099,0.68180229183,3.1330111024369387
"CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O
",2.81488,0.7229484398029999,3.2605057706481286
"CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)cc1F
",3.4277,0.7544049333059999,3.952221163526039
"CCC[NH2+][C@@H](c1cc(C)c(F)cc1F)C(C)C
",2.94372,0.8097800575669999,3.9664619604522224
"Cc1ccc(N2CCOC2=O)cc1NC(=O)[C@H]1Oc2ccccc2[C@@H]1C
",3.45482,0.8990012651070001,3.2085044492210315
"CCN(C(=O)NCc1ccccc1F)[C@H](C)c1cccc(OC)c1
",4.127,0.832250640653,2.4764038427624198
"COc1cc(C)c(S(=O)(=O)[C@H](C)c2nc(C3CC3)no2)cc1OC
",2.80752,0.784007744416,3.0439886559744647
"Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)C3CC3)CC2)c1
",3.53744,0.8283424287219999,2.480651482121635
"COC(=O)[C@H]1C[C@@H]2C[C@@H](C[C@@H](C(=O)OC)C23SCCS3)C1=O
",1.7401,0.562298025308,5.670488221855344
"Cc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccccc2F)cc1
",4.76342,0.6896252773360001,1.9226885663867372
"CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1
",2.9028,0.534085879795,2.6553038483589653
"Cc1nn(CC(C)C)c(C)c1CCC(=O)N[C@@H]1CCOc2ccccc21
",3.72854,0.8344250035590001,2.796515068286075
"CC[NH+]1CCN(C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)CC1
",1.4813,0.8607110538420001,4.400449340358348
"Cc1ccc(C[C@@H](C)Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c(C)c1
",2.90214,0.599599556459,2.7396078088181586
"Clc1cccc(OCCSc2nc3ncccn3n2)c1
",2.9488,0.530693898245,2.3906646871776167
"O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1
",1.7149,0.626661906565,2.0274885059491226
"Cc1nc(-c2cccs2)c(CC(=O)Nc2nccs2)s1
",3.81772,0.77009922443,2.5043993497680965
"C[C@H](CNc1nc(Cl)ncc1F)[NH+]1CCCCC1
",1.1383,0.819095705047,4.4585709855990565
"NC(=O)C1CCN(C(=O)N[C@H](c2cccs2)C2CCCC2)CC1
",2.8863,0.8804439929269999,2.7981638229141708
"CNC(=O)c1cccc(NC(=O)c2ccccc2OCC(C)C)c1
",3.3333,0.8398244319339999,1.7707499107638398
"CC1(C)[C@@H]2C/C(=N\O)[C@](C)([NH2+]Cc3ccccc3)[C@H]1C2
",2.4049,0.644782640708,5.111513180028808
"COc1ccc(OC)c(N/C([S-])=[NH+]/CCc2c(C)[nH]c3ccc(C)cc23)c1
",2.44004,0.347549515721,3.1779241399756746
"C[C@H](NC(=O)C1CCCCC1)C(=O)NC1(c2ccc(Cl)cc2)CC1
",3.5303,0.8348578498899999,2.6352502262296973
"COc1ccc([N+](=O)[O-])c(C(=O)N2CCO[C@H](c3ccccc3F)C2)c1
",2.9562,0.61258336769,2.6758961009520394
"CC1=C2[C@H](N=N1)OC(N)=C(C#N)[C@@H]2c1cccc(C(F)(F)F)c1
",3.5789800000000005,0.8369948827879999,3.9052659058823784
"C[C@H](O)[C@@H](C)[NH2+]CCCC(=O)NC1CC1
",-0.6221,0.516379473581,4.160932933031141
"CC[C@@H](Oc1ccccc1/C=C1/SC([N-]c2cccc(C)c2)=NC1=O)C(=O)[O-]
",3.5780199999999995,0.681215676506,4.0394627090581645
"CC[NH2+]C1CC[NH+]([C@@H]2CCCCC2(C)C)CC1
",0.5858,0.733993984517,5.461596575836839
"COc1cccc(N2C[C@@H](NC(=O)Cn3c(=O)cc(C)c4ccccc43)CC2=O)c1
",2.24022,0.707735392397,2.7000297733408063
"C[C@]12C(=O)N(CCN3CCOCC3)CC(=O)N1CCc1c2[nH]c2ccccc12
",0.9422,0.8706765030149999,3.122452495923902
"CNS(=O)(=O)CCCSc1ccccc1Cl
",2.3714,0.642788185238,2.2464670068168626
"Cc1occc1C[NH+](C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1
",1.2988,0.7092849168250001,3.772606988657449
"O=S(=O)(NC1CCCCC1)C1CC1
",1.4009,0.7612459919869999,2.1660051346242124
"Cc1cc(F)c2c(c1)C(=O)C(=O)N2CN1CC[NH+](Cc2ccccc2)CC1
",1.02162,0.831467821771,3.427518169630228
"CC[NH2+][C@H]([C@H]1CC[C@H](C)C1)[C@@H]1CCc2cccnc21
",2.4995,0.883279946249,4.5365310474303335
"CSCCCNC(=O)C(=O)Nc1ccnn1C1CCCCC1
",2.1961,0.6229763890410001,2.4659541264175253
"COc1ccc(/C=C2\Oc3c(cc4c(c3C)OC[NH+](Cc3cccnc3)C4)C2=O)c(OC)c1
",2.9584200000000003,0.603485325978,3.97404176813934
"Cn1cc(NC(=O)[C@@H]2CC=CCC2)cn1
",1.7149,0.752919414462,2.8695818068967998
"CC(C)Oc1ccc(CCNC(=O)N2CCc3sccc3C2)cc1
",3.8457,0.866882245754,2.196849526398045
"Cc1ccc([C@H](NC(=O)CCc2nc(=O)c3c4c(sc3[nH]2)CCC4)c2cccs2)cc1
",4.68162,0.428850675624,3.1564083129832947
"Cc1cc(Br)ccc1NC(=O)CNc1ccc(C(=O)NCC(F)(F)F)cc1
",4.100219999999998,0.605137838791,2.048246336058396
"[NH3+][C@H]1CCO[C@@H]1c1ccc(Cl)s1
",1.4734,0.7466889684370001,4.443204927671261
"Cc1nc([C@@H]2CCCN(C(=O)C3CC[NH+](C)CC3)C2)ncc1C(=O)NCc1ccccc1
",1.34572,0.7497295926459999,3.6118258501045934
"CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)C[S@](=O)C2
",3.0713,0.872265969313,3.144332233517406
"CC(C)(C)CCS(N)(=O)=O
",0.7111,0.6661285188530001,2.524184751290898
"CC(=O)NC1(c2cccc(Br)c2)CCOCC1
",2.5909,0.908779955011,2.4370185049174804
"CC[C@H]1CCCC[NH+]1CCNS(=O)(=O)c1ccc(CC#N)cc1
",0.8783799999999999,0.7880328001629999,4.228242101993958
"NC(=O)CCSc1ccccc1NC(=O)c1scnc1Cl
",3.0163,0.782281899752,2.455897596964112
"CC(C)C[C@H]1C=NN=C1[C@H]1CCC[NH+](Cc2ccccc2F)C1
",2.7233,0.861253523861,5.015123537190174
"Cc1ccsc1CN(C)C(=O)c1ccc2c(c1)OCC(=O)N2
",2.65962,0.943323789128,2.4272176499907268
"Cn1ncc2c1CCC[C@H]2[NH2+]CCS(=O)(=O)NC[C@@H]1CCCCO1
",-0.1506,0.732700341341,4.2843672503242685
"COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)c1O
",0.7154,0.332963634085,2.4826536985088183
"CN(C(=O)[C@H]1CCC(=O)N(C2CCCC2)C1)C(C1CC1)C1CC1
",2.8146,0.7767662060189999,3.1796512573547315
"CCC[C@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1ccccc1
",2.6432,0.86991505838,4.023858816514502
"C[C@@H](SCc1ccc(Br)cc1)C(=O)NNC(=O)c1ccccn1
",2.927,0.758785040009,2.589044264011536
"CS(=O)(=O)c1nc2ccccc2n1CCN1CCOCC1
",0.772,0.848478364663,2.2463951588937072
"O=C([O-])c1cccc(N2C(=O)C[C@H](N3CCOCC3)C2=O)c1
",-0.9858,0.6998376217579999,3.0792410683046265
"C#CCOc1ccc([C@@H](C)[NH2+][C@@H](C)Cn2ncc3ccccc3c2=O)cc1
",2.1216,0.657651147281,3.7970960507905214
"CN1C(=O)N=C([O-])/C(=C\c2c[nH]c3ccccc23)C1=O
",0.9021,0.79099922266,3.0227380481386907
"CC(C)(C)N1C[C@H](NC(=O)NC[C@H]2CC(=O)Nc3ccccc32)CC1=O
",1.811,0.774963925069,3.4399954575370413
"CC[C@H](C(=O)Nc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",2.5513,0.772636086589,2.5008383078897136
"O=C1NCCN(Cc2ccsc2)[C@@H]1c1ccc(F)cc1
",2.5603,0.94002748185,2.779757327849257
"C=C[C@](C)(O)C[NH+](Cc1ccccc1OC)C(C)C
",1.4255,0.738048970965,4.181147151416901
"C[C@H]1Cc2ccccc2N1C(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",3.268,0.889027193081,3.589725819514926
"CC(C)(C)C(=O)COc1ccc(Cl)c2cccnc12
",3.8822,0.82677137469,2.125827641749368
"O=C(CCNC(=O)c1scnc1C1CC1)NCc1ccncc1
",1.8518,0.816690586173,2.4679649477990093
"CCc1ccc(-c2nc(CC(=O)NC[C@@H](C)N3CCOCC3)cs2)cc1
",2.7519,0.806465184714,2.694584868075326
"CC(C)[C@@H](NC(=O)C[C@@H](O)c1ccccc1)c1ccc2c(c1)OCCO2
",3.3948,0.816906900645,2.921799251715834
"C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCc1nnc2ccccn12
",1.1147,0.470842444936,2.7177351530698517
"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1
",1.66798,0.717839122176,2.4034502402516065
"Cc1cc(N)c(S(=O)(=O)NCC(=O)[O-])cc1Cl
",-0.7411800000000001,0.735572523189,2.8377781203020938
"C[C@H]1CCC[C@]1(C[NH3+])c1ccc(F)cc1Cl
",2.7788,0.821333048738,3.851907625239893
"COC(=O)C[C@@H](C)SC[C@@H]1CSc2ccccc21
",3.5607,0.752835661819,3.4790439506263797
"O=S1(=O)CCC[C@H]([NH2+][C@@H]2CCOC3(CCCCC3)C2)C1
",1.0089,0.839584368075,5.04469047098895
"CC1(C)[C@]2(C(=O)NCc3ccco3)CC[C@@]1(C)/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)C2
",4.2334,0.391549750091,4.268532788309333
"C[C@H](NCc1ccccc1S(=O)(=O)N(C)C)c1nccs1
",2.2442,0.8867366103669999,2.7481201661525887
"O[C@]1(C[NH+]2CCCC2)CCCN(Cc2ccc3cccc(F)c3n2)C1
",1.3795,0.889847232122,4.023796878223504
"CC(C)c1cc(N2CCC([NH3+])CC2)nc(-c2cccnc2)n1
",1.8727,0.944941547022,2.986496983560384
"Cc1cc(C[C@H](C)[NH2+][C@H](C)c2occc2C)n(-c2ccccc2)n1
",3.33774,0.7419570034209999,3.902990966633533
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1[O-]
",1.6333,0.356962905558,4.788083714083896
"COCCNC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1
",1.7827,0.8272597204350001,2.533806109023089
"O=C(NCc1csc(C2CC2)n1)[C@@H]1C[C@@H]1c1cccc(F)c1
",3.5795,0.893376143422,3.058218720864532
"C[C@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1
",3.5066,0.906647420763,3.1933557050223413
"COc1ccc([C@]2(CC(=O)N3CCC[C@@H](O)C3)CC(=O)N(CCC(C)C)C2=O)cc1
",2.1114,0.690901859438,3.272396140755962
"[NH3+][C@H]1C=C[C@@H](C(=O)NCCc2ccc(F)cc2)C1
",0.6709999999999999,0.7706607742649999,3.6270294709883695
"[NH3+]CC[NH2+][C@@H]1CCOC2(CCC2)C1
",-1.1066,0.607413967307,5.810646723448375
"CCNS(=O)(=O)[C@@H]1CC[NH+](CCC(=O)Nc2ccccc2C#N)C1
",-0.51662,0.639564238937,4.255370385151801
"O=C([C@H](O)c1ccccc1)N1CCC[C@H]1COc1ccccc1
",2.79,0.917903912034,2.6573818317475566
"CC[NH+]1CCC[C@@H]1CN(C)S(=O)(=O)c1ccc(C[NH3+])s1
",-0.8223,0.7526728214499999,5.170371798429851
"CCOc1ccc(CNc2ccc3c(c2)ncn3-c2ccc(OC)cc2)cc1
",5.0449,0.472529200494,2.0101930981335823
"CN(C)c1ccc(NC(=O)COc2ccccc2C(=O)N2CCOCC2)cc1
",2.2425,0.830433278308,1.957072160047277
"Cc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)s1
",4.93086,0.528375343926,2.0859805072925663
"COc1cccc2c1OCC[C@@H]2NCc1nncn1C1CC1
",2.235,0.919570667018,3.082416331952269
"COc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1
",3.8297,0.5849018842679999,2.208208928484336
"Cc1cc(C)n2nc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1
",3.19384,0.604646266911,3.0637012006957427
"C=CCc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1O
",2.0157,0.411410481629,2.451245466945874
"Cc1cc(Br)cnc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
",3.18222,0.823785880589,2.6226591825022862
"CC(C)(C)C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccccc1Cl
",4.4197,0.766568630035,3.940824676298834
"C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)NC1CC1
",1.8343,0.8569336434579999,2.711755404772335
"CC1(C)CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccccc2S1
",3.8575,0.6855908722399999,2.5468787202328915
"Cc1cnc([C@@H](C)NC(=O)N(C)Cc2ccncc2)s1
",2.74912,0.936601649852,2.9052702399371704
"O=C(Nc1cccc(Br)c1)C1(c2ccccc2)CCOCC1
",4.136,0.859521279595,2.0829399437252185
"O=C([O-])c1cccnc1N1CC[NH2+]CC1
",-2.1715,0.635367495007,4.077707358517691
"CCc1ccc(O)c(NC(=O)c2cccc(-n3ccnc3)c2)c1
",3.3926,0.711696729101,2.0908733394073997
"COc1cc(C)ccc1N[C@H](C)c1nnc(-c2ccccc2)o1
",4.2267199999999985,0.7335082280040001,2.4713001865505344
"Cc1cc([N+](=O)[O-])cnc1N1CCC[C@H](c2nncn2C(C)C)C1
",2.85462,0.627631379964,3.210849307745198
"CCOC(=O)Nn1c(C)c(C(N)=O)c(C(=O)OC)c1C
",0.6904399999999999,0.803146982524,2.623946564622207
"Cc1ccccc1NC(=O)c1csc(-c2cc3ccccc3[nH]2)n1
",4.852119999999998,0.5382624294489999,2.1067653314625456
"CC(C)C[C@H]1C[C@H]2[C@@H](O1)c1ccccc1OC2(C)C
",4.3499,0.753716539126,3.661248409020709
"CCCN(CC1CC1)C(=O)c1cccc(C(F)(F)F)c1N
",3.5498,0.825173787625,2.3506598292233782
"COc1ccccc1CN1C(=O)CCc2c(C)nc([C@@H]3CCCN3C(=O)CC(C)C)nc21
",3.98262,0.660720850607,3.1244155825460647
"CCc1ccccc1OCC(=O)N[C@H]1C[C@H]1C
",2.1524,0.8488717244740001,2.5786554222543607
"C[NH+]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1
",-0.4988,0.644961606122,3.7679122162414345
"CC(=O)c1c(C)nn(C[C@H](O)COc2ccc3ccccc3c2)c1C
",3.29564,0.688479173064,2.6209077136894092
"NC(=O)c1ccc(COC(=O)c2cccs2)cc1
",2.204,0.860139282264,1.7858471002000602
"CCN(CC)c1ccc(NC(=O)COc2ccccc2C)cc1
",3.85872,0.8169863509630001,1.7585423765241297
"Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1
",-0.43476,0.7432243104269999,3.28061624835868
"CN(C)c1ccc([C@H]2CC([O-])=C/C(=N\Cc3cccs3)C2)cc1
",3.5769,0.840557624613,3.6056924942428417
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NCCn2cccc2)C1
",0.4906,0.716666478263,4.61389591611704
"C=CCOc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1
",4.4923,0.5695751449600001,2.111157887602058
"Cc1cc(NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)nn1C
",3.68282,0.808732964566,2.9173133897022767
"Cc1ccc(NC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)s1
",3.61972,0.8839479524609999,3.1577855577482885
"COc1cc(OC)cc(C(=O)Nc2ccc(SC[C@@H]3[NH+]=c4ccccc4=[NH+]C3=O)cc2)c1
",-0.9424,0.425092842741,3.8875208333821862
"CN(C(=O)C(C)(C)C)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
",4.0148,0.791874805131,4.13965833666986
"COc1ccc(NC(=O)Nc2cncc3ccccc23)cc1NC(C)=O
",3.8458,0.645315620119,2.028155892790064
"O=C(NC1CCN(C(=O)C2=NO[C@@H](c3ccccc3)C2)CC1)C1CCCCC1
",3.1915,0.8551720919470001,2.836996919521985
"COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1
",1.3506,0.7123965380410001,3.2771060437245763
"C[C@@H]1c2ccsc2CCN1Cn1c(=O)oc2ccccc21
",3.2328,0.717613891701,2.972056149106887
"O=C(CCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1
",2.0204,0.509775259246,2.210366807537188
"CO[C@@H]1CC[C@@H]2OCCN(c3cc(C(C)C)[nH+]c(C(C)C)n3)[C@H]2C1
",2.9152,0.842075102182,4.681325512992915
"CN(CC(=O)Nc1ccccc1)C(=O)c1ccc2c(c1)COCO2
",2.2638,0.937688634497,2.0638000280702857
"FC(F)(F)c1nc2ccccc2n1Cc1ccccc1
",4.1034,0.662720006463,1.8198396820311145
"CSc1nnc(N)n1[C@H](C)C(=O)Nc1ccc(F)cc1
",1.921,0.846621804814,2.641182502674434
"COCC[C@H](C)C(=O)N(C)C1(C(=O)OC)CCCCC1
",1.9933,0.704011409242,3.244944507336436
"CCOC(=O)c1ccc(NC(=O)N[C@H]2CCCn3c(C)nnc32)cc1
",2.41982,0.830924882077,2.7328238628923174
"CC(C)CCO[C@@H]1CCN(C(=O)c2ccc(N3CCCC3)nc2)C1
",2.959,0.796241673786,2.6808301892906474
"C[NH+](C)CCN(Cc1ccc(Br)cc1)C(=O)Nc1nncs1
",1.4792,0.799873802186,3.267855615251273
"O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1
",3.3635,0.904478787481,1.7205900659484676
"[NH3+][C@@H]1CCCCC[C@H]1c1nc2ccccc2n1CCO
",1.6868,0.843193806876,3.5108102117406776
"Cc1c(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)cnn1C
",2.56012,0.7517767633210001,3.1549595022878503
"CCN(CC)C(=O)CCCNC(=O)Nc1ccc2nc(C)sc2c1
",3.37482,0.738927340874,2.205089290786802
"C=C(C)CN(CC)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O
",2.1946,0.652105714867,3.4167240928408398
"Cc1ccccc1S(=O)(=O)CCc1scnc1C
",2.7763400000000003,0.8604107449299998,2.3364203490688378
"Cc1[nH+]cn(C[C@@H](C)[NH2+]CCNC(=O)c2ccc(Cl)c(Cl)c2)c1C
",1.60774,0.720215463826,4.363152658126161
"CC(C)[C@@H](CO)Nc1ccc(C(=O)[O-])nn1
",-0.7311,0.714359542561,3.5097238181818233
"CCS(=O)(=O)C[C@H](C)N[C@@H]1CC[NH+](Cc2ccccc2)C[C@@H]1C
",0.8927,0.787595519878,4.666880932823705
"Cc1cc(S(=O)(=O)Nc2cccc(I)c2)ccc1OCC(=O)[O-]
",1.52912,0.6861038228890001,2.4799375751716344
"C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
",3.7756,0.400397772962,3.077906825347577
"CS(=O)(=O)[C@H]1CCC[C@]1(O)[C@]1(C[NH3+])CCc2ccccc21
",0.4407,0.867660235394,4.352231459883618
"CC[C@H]1N=N/C(=N\C(=O)Cc2ccc(NC(C)=O)cc2)S1
",3.0052,0.917988077242,3.5022859351585685
"CC(C)c1c([O-])nc(SCC(=O)NCc2ccco2)[nH]c1=O
",0.9684,0.614060518841,2.901048703971119
"CC1CCC([C@H](C[NH3+])N(C)CCc2cccs2)CC1
",2.6592,0.850491052994,3.5656238093156714
"Cc1ccc(NC(=O)N[C@H](C)c2ccccc2Cl)c(OCC(=O)N(C)C)c1
",3.99812,0.756379809057,2.5201966003249474
"CCC[C@H](C#N)[C@]1(O)CCO[C@H](C)C1
",1.85628,0.755815191761,4.294147051417495
"C[NH+]1CCC(N(Cc2ccco2)C(=O)NCCC2CCCCC2)CC1
",2.4387,0.8293337724459999,3.378737010676115
"Cc1ccc(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1
",2.97962,0.623058441634,4.056610206383766
"CC(C)NC(=O)CN(C)C(=O)CCc1nncn1-c1ccccc1
",1.1829,0.8373639316429999,2.326435329822393
"COC[C@@H](O)C[NH+]1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1
",0.6552,0.612561434973,3.856140008089629
"Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc(C)no3)sc2c1
",1.6924400000000002,0.770459191316,3.284062195494037
"Cc1cccc(C)c1NC(=O)C(=O)NCC1CC[NH+](C(C)C)CC1
",1.06144,0.731974775625,3.2963698669270807
"O=C(C[C@@H]1C=CCC1)N1CCc2sccc2[C@H]1c1cccs1
",4.64,0.718002630027,3.4067757453784795
"CC(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)n(C)n1
",3.4431,0.711332257889,2.193772318113325
"COc1ccc(CNC(=O)C2CCN(C(=O)[C@H]3Sc4ccccc4NC3=O)CC2)cc1
",2.6630000000000003,0.697062330636,2.753996921453476
"O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",4.4551,0.676189035846,2.432508322698208
"Cc1ccc(C(=O)NNC(=O)CCc2c(C)nn(C)c2C)o1
",1.33216,0.843263394586,2.306132587955986
"CC(/C=N/NC(=O)CSc1nc2ccccc2[nH]1)=C\c1ccccc1
",3.8605,0.389956050151,2.3531182540902367
"C[C@](O)(CNC(=O)Nc1ccc(C(N)=O)c(F)c1)c1ccsc1
",2.0153,0.673965226794,2.9780296570800058
"COc1ccccc1[C@@H]1C[C@@H]1C(=O)NCC(C)(C)O
",1.6858,0.856416852677,2.883702337633398
"Cc1cc(C(=O)N2CCC[C@H]2c2ccccn2)c(C)n1-c1ccccc1
",4.46644,0.672035518505,2.598354098844556
"CC[C@@H]1Oc2ccccc2N(CC(=O)Nc2ccccc2OC)C1=O
",2.8379,0.902337519682,2.4768533320147452
"C[C@H]1OCC[C@@H]1C(=O)NCCOc1c(Cl)cc(Cl)cc1Cl
",3.5668,0.8042266324089999,3.183984986383532
"CC(C)Oc1cccnc1C(=O)Nc1cccc(Oc2cnccn2)c1
",3.7034,0.708987816869,2.2939408740790452
"CCN(CC)C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1
",1.6697,0.7510641862630001,2.091208802618404
"CC(C)CC(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)o1
",3.4733,0.7633261523039999,3.0209012616713533
"O=C(C[C@@H](O)c1ccccc1)N[C@H]1CCN(c2ccccc2F)C1=O
",2.1709,0.877747135154,2.8744715650300865
"CN(C(=O)Cc1ccc2c(c1)CCC2)C1(C#N)CCC1
",2.62248,0.8428830644040001,2.529965795391437
"COCC[C@H](NC(=O)c1ccc(C)cc1F)C(=O)[O-]
",0.01892,0.810906083179,2.905363779149757
"COc1cccc(N[C@@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1
",5.2874,0.652874406116,2.778223299060828
"CCc1ccccc1C[NH2+]Cc1ccc(N2CCOCC2)cc1
",2.3492,0.8880125090009999,2.7915128498969115
"COc1ccc([C@@H]2CCN(C(=O)/C=C/C3CC3)C2)cc1
",2.9773,0.780140534822,2.6517217003188933
"CCS[C@@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)NC
",0.7161,0.769673084935,3.55513308166341
"O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1
",3.9086,0.683868437007,3.226457010883061
"COc1cc(OC)cc(N2CC[C@@H](CNC(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)C2)c1
",0.8949,0.655863512387,4.038869772187846
"Cc1c(C(=O)N(C)CC(F)(F)F)nnn1-c1ccccc1Cl
",2.86342,0.861613664604,2.4071236179429505
"CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2
",3.08,0.739537350764,2.34318689301211
"Cc1cc2c(o1)CC(C)(C)C[C@H]2[NH2+]Cc1ccc([O-])c[nH+]1
",1.25282,0.933871406391,5.439799364102505
"O=C1CCN(CC(=O)N2CCCC[C@H]2c2nccs2)C(=O)N1
",1.1386,0.915983858707,3.1072110434907314
"CN1CCc2cc(C[NH+](C)[C@H]3CCCc4c3cnn4C)ccc21
",1.5047,0.938412325153,4.260060111676584
"Cc1[nH+]ccn1C[C@H](C)C[NH2+][C@@H](C)c1ccc(F)cn1
",1.10542,0.8561715805619999,5.232334235992288
"C1CSCCSCCCSCCSC1
",3.713,0.637854421823,3.362086256682053
"Cc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)CC1)O2
",1.30322,0.8083373540369999,3.7003505901041054
"CCc1nn(C)cc1CNc1cccc(N2CCOC2=O)c1
",2.5512,0.919853079419,2.553927752791152
"CC(C)(C)NC(=O)N1CCC(CNC(=O)[C@@H]2CC=CCC2)CC1
",2.679,0.7819623169709999,2.9183786612008844
"COc1ccc(OCC(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1
",5.0526,0.601105760538,2.811565000811568
"CC[C@H]1CS/C(=N\c2ccccc2)N1
",2.7891,0.7994332006899999,3.5184710862550235
"COc1cc(C)ccc1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1
",2.69662,0.825811969287,1.8699890288187824
"CC(=O)Nc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)oc2=O)cc1
",1.9016,0.662787534242,2.58341904274739
"Cc1cc(C)c(NC(=O)CCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c(C)c1
",3.75176,0.7970780916369999,3.875730974907856
"COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(OC)c1OC
",3.3749,0.7075902526469999,2.043302373771441
"CCCCC/C=C\CC(=O)OC
",2.6860000000000004,0.34636560292400004,2.2439233795896563
"CCCc1cc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C(C#N)=C(N)O2
",2.33218,0.803939965203,3.0566401096804574
"O=C(Nc1ccc(F)cc1)N1CCC(CNS(=O)(=O)C2CC2)CC1
",2.1514,0.8523839665999999,2.182575857950983
"Cc1nc2sc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)c(C)c2c(=O)[nH]1
",3.32826,0.396501127628,2.839345904206977
"C[C@H]1C[C@@H](C)CCN(C(=O)[C@@H]2CCO[C@@H]2C)C1
",2.306,0.7035937758949999,3.6277900248328185
"CCOc1ccccc1CCNC(=O)Nc1cc(C(=O)NC)ccc1Cl
",3.4625,0.678006107635,1.9265177929410056
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCCO)cc1
",2.004,0.8089789751109999,2.8175010395720084
"C/C(=N/NC(=O)Cc1ccccc1)c1cccc(Br)c1
",3.532,0.660000646229,1.8250404917477139
"C[NH2+][C@H]1CCC[C@H]([NH+]2CCCC2)C1
",-0.8305,0.585137427954,6.3748246452077115
"COc1ccc(CNC(=O)Nc2cc(F)ccc2OC)cc1C
",3.47302,0.867869251317,1.7809102056661423
"Cc1ccc([C@H]([NH2+]Cc2ccc(N3CCC(CO)CC3)cc2)C2CC2)cc1
",3.41842,0.7731516230359999,3.3609053641183277
"CC[C@H](C)[NH2+]Cc1nc2c(C)cccc2s1
",2.4666200000000003,0.865909621292,3.8484392385753834
"COC(C)(C)C(=O)CC1CC1
",1.7806,0.624325026997,2.6911448417917345
"O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)C1CC1
",2.975,0.873861204455,1.7710707825892182
"Cc1ccn2/c(=N/C(=O)c3cccnc3C)[nH]nc2c1
",1.41534,0.731562353453,3.045676119278077
"Cc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cn1
",0.77132,0.8959249744700001,3.1265632854259104
"C[NH2+][C@H](CC[C@@H]1CCCO1)c1c(F)cccc1F
",2.1583,0.8609286978630001,3.902206846553981
"C[NH+](C)[C@@H]1CCN(CCCN2CC3(CC[NH+](C4CCCC4)CC3)OC2=O)C1
",-0.5924,0.674110458823,5.4482989675820646
"COC(=O)c1ccc(CN2CCc3nc(NC(=O)c4ccco4)sc3C2)o1
",2.9263,0.666346914893,2.52934726361317
"CCNC(=O)[C@H]1CCN(C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)C1
",1.4059,0.720952660828,2.919232583053238
"Nc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)nnn1-c1ccc(NC(=O)c2ccccc2)cc1
",1.8783,0.462947945292,2.9834760537395533
"COC(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1F
",1.1484,0.7736550744380001,2.110393866601441
"NC(=O)N1CCCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
",2.1339,0.8491674833849999,2.2222049193746347
"Cc1nnc(NCCC[NH+](C)C2CCCCC2)c(C#N)c1C
",1.6145200000000002,0.790510715133,4.098559182448548
"C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.5385,0.835992037514,4.245578051842512
"CN(C)c1cccc(C(=O)NNC(=O)c2ccnc(OC(C)(C)C)c2)c1
",2.3997,0.822381096826,2.316230789572004
"CCc1nc(CN[C@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)cs1
",2.4768,0.877377145367,4.312349279245254
"CC(C)NS(=O)(=O)c1cc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)ccc1F
",1.3553,0.859982317096,3.033233868217243
"Cc1[nH]c(=O)c(C(=O)N(Cc2cnn(C)c2)C(C)C)c(C)c1Cl
",2.42944,0.931598415,2.7397185876018284
"C[C@H]([NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
",3.2586,0.669475561597,3.624694325260136
"SCC1(CSc2ncnc3ccccc23)CC1
",3.4319,0.50837039224,2.7226960951843555
"COc1ccc(-c2csc(NC(=O)C(F)(F)F)n2)cc1OC
",3.3281,0.916016639745,2.086941049494449
"COCC[C@H](C)N1C[C@H]2CCCC[NH+]2C[C@H]1C
",0.5529,0.789185344254,5.22446447245966
"Cc1sc2ncnc(SCC(=O)Nc3ccc4c(c3)CCC4)c2c1C
",4.52764,0.518504318203,2.313333928484335
"CCCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3C2(C)C)C1=O
",-0.6684,0.761182051328,4.433160078190358
"Cc1nc(C)n(-c2ccc(C(=O)N(C)Cc3ccc(F)cc3F)cc2)n1
",3.43454,0.70463183455,2.227375643309814
"Cc1ccc2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)sc2c1
",4.72032,0.477200662508,2.0191069818108804
"O=C(NC[C@@H]1CCCc2ccccc21)N[C@H](CCO)c1cccs1
",3.5909,0.7311423952030001,3.1305358599754864
"CCCCc1ccc(C(=O)N2CCn3nc(C(=O)N4CCOCC4)cc3C2)nc1
",1.7491,0.7736684512199999,2.586563822620126
"COc1ccccc1CN1CCC[C@H]([NH3+])C1
",0.9015,0.836062245053,3.0046515462676906
"CCC(O)(CC)CNC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-0.5568,0.610181190526,4.224480292388851
"CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCN(C(C)=O)C2
",4.1005,0.699456186118,2.3399293798301226
"C[C@@H]([NH2+]C[C@H](O)c1ccncc1)[C@H]1CN(Cc2ccccc2)CCO1
",0.9679,0.798408946899,3.8916550597856436
"CCc1nn(C)c(N2CCN(CCOc3ccccc3Cl)CC2)c1[N+](=O)[O-]
",2.7451,0.528634658918,2.431015233093083
"O=[N+]([O-])c1ccc2nc(NC3CCC3)oc2c1
",2.7004,0.647749919734,2.3316377356867104
"CC(C)c1ccc(C(=S)N2CCCCC2)cc1
",3.9714,0.702288921358,1.9163656203020951
"CCn1c(SCC(=O)[O-])nc2c(C)ccnc21
",0.6016199999999999,0.7570498372419999,2.904178529467398
"O=C(NC[C@H]1Cc2ccccc2O1)C(=O)Nc1ccc2c(c1)CCO2
",1.6799,0.8418640628090001,2.6882215357577497
"Cc1nsc(N2CCC[NH+]([C@@H](C)C(=O)NCc3ccccc3)CC2)n1
",0.64642,0.836699141796,4.08865951194233
"CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccccc2OC)s1
",4.27372,0.458211417444,2.959114466829448
"O=[N+]([O-])c1ccc(Nc2cnn(-c3ncccn3)c2)c(Cl)c1
",2.9675,0.580876749002,2.4352574231208215
"Cc1nc(-c2ccncc2)ncc1S(=O)(=O)N1CCN(C(=O)C2CC2)CC1
",1.08992,0.789469191998,2.4330320347125163
"COC(=O)[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1
",3.2139,0.820134171125,2.1092536144284497
"COC(=O)CN1C(=O)/C(=N/NC2=N[C@H]3[NH+]=c4ccccc4=C3N=[NH+]2)c2ccccc21
",-3.7494,0.360026468387,4.452483204453304
"COc1ccccc1CN1CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]2C1
",1.2525,0.8828063688200002,3.014700006447823
"Cc1cc([C@@H](C)NC(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c(C)o1
",4.43882,0.847083454524,3.6025393193951074
"CCC[NH2+][C@@]1(CO)CC[C@@H](N2CC[NH+](C)[C@H](CC)C2)C1
",-1.1477,0.60801667967,6.077514098098452
"Cc1nc(CSCC(=O)N2CCCC[C@@H]2C(=O)[O-])cs1
",0.81572,0.8172640107889999,3.2564952399371703
"CCOc1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1
",4.4043,0.534573560394,2.1436024954310096
"CCC[NH2+][C@](C)(CN1C[C@@H]2CCCC[NH+]2C[C@@H]1C)C(N)=O
",-1.6547,0.5831320787340001,6.028644528292651
"CC[C@H](NS(=O)(=O)CCC1CC1)c1ccccc1O
",2.5628,0.8061964452529999,2.8021579316036402
"CC[C@H](c1ccncc1)N(C)C(=O)c1cc(C)n(-c2ccc(OC)cc2)n1
",3.80762,0.646905195083,2.841635308061024
"CCc1c(C)nc([C@@H]2CCCN2C(=O)c2cccnc2C)[nH]c1=O
",2.32144,0.9399095375799998,3.00758776928366
"CCCCNC(=O)c1ccnc(OC(C)(C)C)c1
",2.7888,0.812504882106,2.1315579691630298
"CC(C)c1ncc(C[NH+]2CCC[C@H](CO)C2)cn1
",0.3872,0.8302388910240001,4.648234900852623
"COc1cc(CNn2cnnc2)cc(Cl)c1OCc1cccnc1
",2.6578,0.7066679625560001,2.5662855512427662
"CC1=C(SCC(=O)Nc2ccc(Cl)cc2)[C@H](C)N=N1
",4.0975,0.874963697226,3.0764341624845137
"COc1ccc2c(c1)[C@H]([NH2+]C[C@H]1CCCC[C@@H]1C)CCC2
",3.4623,0.882418067102,4.035130468449953
"CC[NH2+][C@@H]1CCN([C@@H](C)c2ccccc2)[C@H](C)[C@@H]1C
",2.4298,0.8821157270640001,4.401289559107336
"[NH3+]CCCN(c1cc[nH+]cc1Cl)C1CCCCC1
",1.9252,0.877376135025,4.205552704098424
"O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1
",1.903,0.740267453208,2.1947372386067183
"C#CCNC(=O)[C@@H]1CCO[C@H]1C
",0.1608,0.610194688314,3.771108053956741
"O=C(Nc1ccc(F)c(Cl)c1)C(=O)N1CCC[C@@H](O)C1
",1.4009,0.778449480954,2.5667908942828253
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(NC(=O)c2ccco2)c1
",2.9935,0.780669770047,2.830911435405905
"COCCN1CC[NH+](CCC(=O)Nc2sccc2C#N)C[C@@H]1C
",0.18378,0.763734412362,4.398781983650764
"COCCn1cc(NC(=O)NCc2cc(Br)ccc2OC)cn1
",2.6223,0.768421539091,2.1799362226779757
"N#Cc1cnc2cc(C(=O)[O-])[nH]c2c1
",-0.20192,0.688744531735,3.1644214140945053
"COc1ccc(O)c(/C=N/c2sc3c(c2C#N)CCCC3)c1
",3.96338,0.842242046096,2.5980574231208227
"Cc1nn(C(=O)c2ccccc2)c(C)c1CCC(C)C
",3.77704,0.8219283881280001,2.122683068118709
"C[C@@H]([NH3+])C(C)(C)CN1CC[NH+](CC2CC2)CC1
",-0.7465,0.682332869824,5.2514134654689455
"C[C@H]([NH2+]Cc1ccc(-n2cccn2)cc1)c1ccccc1
",2.6969,0.761447606639,3.2407342844036364
"Cc1noc([C@@H]2CCCN(C(=O)c3cc(F)c(F)cc3Cl)C2)n1
",3.32942,0.771864417412,2.7868921227393457
"O=C(/C=C/c1c(Cl)cccc1Cl)NC1CC1
",3.2852,0.8118397354970001,2.068946727096584
"Cc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1
",2.89082,0.874843523704,1.963797466586016
"O=C(CSCc1c(Cl)cccc1Cl)NC1CCCC1
",4.2854,0.841535313313,2.036497661473234
"c1ccc(CCCCc2ccccc2)cc1
",4.252,0.620865231506,1.1327382804544328
"CC(C)(C)c1ccc(NC(=O)c2ccc(N3C(=O)CSCC3=O)cc2)cc1
",3.8428,0.7934905876270001,2.173092115684176
"CN1CCO[C@H](COc2ccc(CC(N)=S)cc2)C1
",1.2246,0.8318843205679999,2.759952014443876
"C[C@H](NS(=O)(=O)C[C@@H](C)CCl)c1ccc2[nH]c(=O)[nH]c2c1
",1.7115,0.708659402312,3.4875451148213363
"C[C@@H](C1=NC(=O)C2=C(c3ccccc3)CSC2=N1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
",1.7174,0.6886984194,4.007592251623919
"Cc1ccc(C(=O)N2CCN(C(=O)c3cc4ccccn4c3)CC2)o1
",2.43892,0.721412928589,2.4227800823304886
"CC[C@H]1CN(C(=O)c2ccc(NCc3ccc(OC)cc3)nc2)CC[NH+]1C(C)C
",2.23,0.7542262100239999,3.8157834693319415
"CN(CC(=O)N1CCC(Cc2ccccc2)CC1)c1nc2c(F)cccc2s1
",4.3529,0.615135953484,2.2924878865430056
"CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)cc1
",5.1372,0.472470747592,2.4421389701263827
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1nc2ccccc2s1
",4.39692,0.584880103997,2.1799771764129225
"CC(C)[C@H](CNC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1)c1ccccc1
",1.8206,0.814679191681,3.932435435812964
"CC1(C)CCC[C@@H](C[NH+](CCO)C2CCCC2)[C@H]1O
",0.9934,0.7074772700699999,4.9753084961034375
"CCCC[NH+](CC)[C@H]1Cc2ccc(OC)cc2[C@@H]1O
",1.3582,0.8221068542300001,4.417230121647705
"CC(C)N1C(N)=[NH+]C[C@@H]1c1cccc2ccccc12
",1.0002,0.851325651443,3.5343366298284917
"COc1ccccc1CC(=O)N(C)C(C)C
",2.1045,0.782069103214,1.8172508009297277
"CCCC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(F)cc1F
",2.6944,0.924375022383,2.370244304083624
"CC[C@@H](O)[C@@H](C)c1ncc(Cl)cc1F
",2.7485,0.8402715430519999,3.427319162913125
"CC(=O)N1CCc2ccc(NC(=O)c3c(C)cc(C)cc3C)cc21
",3.77316,0.887539970107,2.103668468325683
"CC(C)[NH2+]Cc1coc2ccccc12
",1.9046,0.791549547408,3.2517625087690623
"O[C@H]1CCCC[C@H]1[NH2+]C1Cc2ccccc2C1
",1.0207,0.795565048449,4.0833701652985495
"NC(=O)[C@]1([NH3+])CCC[C@H]1CCSc1ccc(Br)cc1
",2.1974,0.806518097636,3.928373293310523
"CCc1ccsc1CNC(=O)N1[C@H]2CC[C@@H]1C[C@H]2C(=O)[O-]
",1.1229,0.917572865544,4.805113350944005
"CCOc1c(Cl)cc(C(=O)Nc2ccc(Br)cc2)cc1OC
",4.7621,0.772440436725,1.7668398767327849
"C[C@H]1Cc2ccccc2N1CCNC(=O)Cn1ccc(=O)[nH]c1=O
",0.104,0.8369406083900001,2.8208243364478385
"CC[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2
",4.3174,0.662673701712,2.735615855688448
"C[C@@]1(c2ccc(F)cc2F)NC(=O)N(CCCS(C)(=O)=O)C1=O
",1.1665,0.8215460752279999,2.8455719737797005
"CCN(C)C(=O)c1cccc(OC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)c1
",4.0526,0.581191604407,3.18911075628622
"CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(OC)cc1
",3.7571,0.737252275157,1.7947431374065363
"C[C@H]1CC(Nc2ccn(CCC(N)=O)n2)C[C@@H](C)O1
",1.1264,0.8473581442129999,3.5746864351455265
"CCOc1ccccc1C(=O)NCC(=O)N1CCC[C@@H]1c1ccc(OC)cc1
",3.1874,0.786927779442,2.3906160001974057
"Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1Cl
",1.18192,0.717575363744,3.4995848259583284
"Cc1ccc(NC(=O)Cc2nc(C[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)cs2)cc1
",2.95162,0.569136779765,3.3108795069365824
"COCc1ccc(C/[NH+]=C/c2ccccc2O)cc1
",1.2383,0.799862081969,2.9175543980699725
"CN(C(=O)CSc1ccc(N)cc1Cl)c1ccccc1
",3.6773,0.6733619098029999,2.094034476710119
"O=C1N[C@@H](C(=O)NCc2nccn2Cc2ccccc2)CS1
",1.3726,0.8828251308249999,2.8714723415676544
"Cc1cc(C)n(C[C@@H](O)c2ccccc2)n1
",2.23354,0.856148497879,2.376488469344613
"CCc1noc([C@@H]2CCCN2C(=O)CC[NH+]2CCN(c3cccc(C)c3)CC2)n1
",1.39912,0.805175503292,3.880658651781244
"CC1CCN(C(=O)c2ccccc2NC(=O)NC[C@H]2CC=CCC2)CC1
",4.0365,0.7720412574590001,2.7102845603830183
"C[C@H](c1cccc(O)c1)N(C)C(=O)NCc1ccc(N2CCCC2)[nH+]c1
",2.7091,0.8623244201989999,3.6181830801335386
"CC[NH+]1CCN([C@@H]2CCN(Cc3c(C)nn(C)c3OC)C2)CC1
",-0.46818,0.826409381054,4.149175624958281
"CCOCCCNC(=O)Nc1cc(C#N)ccc1Cl
",2.75978,0.783141028175,2.0421397998380146
"CC(C)CCO[C@@H](C)C(=O)NNC(=O)c1ccc(Cl)cc1F
",2.6913,0.784619849726,2.6152024385363632
"N#Cc1ccc(/C=C/C[NH2+]C[C@H]2Cc3ccccc32)cc1
",2.47478,0.83608230704,3.5702169146765907
"C[C@H]1CN(C[C@@H](O)COc2ccccc2Cl)C[C@@H](C)O1
",2.1889,0.90759693003,3.0149930910763088
"Clc1ccc(C[NH+]2CCC[C@@H]2CN2CCOCC2)o1
",0.8125,0.902436367933,4.589116559949544
"CCN(Cc1ccccn1)S(=O)(=O)c1cnc2c(c1)c(C)nn2C
",1.88252,0.7095957247570001,2.4287088085824404
"CCc1ccc(CC(CO)(CO)[C@H]2CCS(=O)(=O)C2)s1
",1.2587,0.8375999186399999,3.767504180996111
"CC[C@H]1CCCCN1C(=O)N[C@H](c1ccc(OC)cc1)C1CCOCC1
",4.137,0.825701909739,3.0252761498447316
"CC(C)c1noc(CN2CC[C@]3(CCCO3)CCC2=O)n1
",2.2547,0.856604940082,3.71959591611704
"C[C@@H](Cc1ccsc1)NC(=O)NCc1ccccc1-n1cccn1
",3.3642,0.7089951063140001,2.7890938968873997
"[NH3+]CCCO[C@H]1CCO[C@@]2(CCOC2)C1
",-0.0269,0.6912518003910001,4.944680304649802
"COC(=O)[C@@H](C)CN(C)C(=O)c1sc(C(C)(C)c2ccccc2)nc1C
",3.65852,0.704900352671,2.9896259669764262
"Cc1ccccc1-n1c(C)nnc1S[C@H](C)C(=O)NC1CCCCC1
",3.81364,0.800392858957,2.5834102117547233
"COc1cccc(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)c1
",2.8284,0.6904614950910001,2.0083641048482757
"O=C(C1CCC1)N1CCC(Oc2nc3ccc(F)cc3s2)CC1
",3.6053,0.8393286648289999,2.3148180946521557
"COc1cccc(C(=O)N[C@@H](C)c2nc(-c3cccc(F)c3)no2)n1
",2.7703,0.7622671615559999,2.7272112951783427
"C[NH+]1CCCC[C@H]1c1ncc2c(n1)CCN(C(=O)CCC1CCCC1)C2
",2.0714,0.901397191155,4.172431186281978
"COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(OC(C)C)cc1
",4.7274,0.63139919996,2.0398153693372123
"COCCNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
",2.0422,0.6099626879819999,2.293466021778082
"CCC[NH2+]Cc1ccnc(N2C[C@@H](C)[C@H](C)C2)c1
",1.6472,0.8104846731380001,4.323653905377509
"Cc1ccc(-c2nc3ccc(C)c(C)c3[nH]2)nc1
",3.55016,0.686105969745,2.342516783457977
"C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN(Cc1ccccc1F)C1CC1)C2=O
",3.8844,0.7548972054,3.8052924927463083
"C[C@H]1C[C@@H](C)CN(C(=O)Cn2cnc3ccc(Br)cc3c2=O)C1
",2.6635,0.8045197850460001,2.9689417987395204
"Cn1cc(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C23CCC3)c(-c2ccccc2)n1
",2.7745,0.931444924415,4.100883525857795
"O=C(Nc1cc(Cl)ccc1Cl)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
",4.8092,0.572864242735,2.713349605949027
"Cc1c(-c2cccs2)n[nH]c1NC(=O)CCCc1nc2cc(F)ccc2[nH]1
",4.42342,0.440728614918,2.7373484470451217
"C[C@@H]1CCCCN1c1cncc(CCl)n1
",2.5942,0.723031884272,2.9776301074334715
"Cc1cccc(N2C[C@H](C(=O)N3CCO[C@@H](C)C3)CC2=O)c1C
",1.90364,0.842317739078,2.9557857891241355
"CC(C)n1cc([C@H](C)[NH2+][C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)cn1
",4.203,0.672794956968,3.895013042650572
"Cc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1
",2.06422,0.739487184744,2.954112775024836
"CCOCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21
",1.62402,0.572477987883,2.6791681617502783
"CC(C)CN1C(=O)c2ccc(N3C(=O)c4cccnc4C3=O)cc2C1=O
",2.1342,0.795261674559,2.370273720232891
"COc1ccc(C(C)=O)cc1CC(=O)N1CCCC[C@@H]1C
",2.8413,0.795061439172,2.4211265322003346
"CCC1(CC)CC[NH+]([C@](CC)(C[NH3+])COC)C1
",0.1185,0.673463907095,5.6122261117868435
"CC(C)(C)OC(=O)NN1CCCC1
",1.5219,0.681150377735,2.2549012884703643
"O=C(O[C@H]1CCCCC1=O)c1cnn(-c2ccccc2)c1
",2.5408,0.8111275913089999,2.6766291629782617
"CCc1noc(-c2ccc(CCNC(=O)[C@H](C)c3cccs3)cc2)n1
",3.8229,0.6777532847409999,2.7881504609421555
"O=C(NCCc1cscn1)c1cncn1-c1ccc(F)cc1
",2.4404,0.7861058590250001,2.42426278026368
"O=C(NCCCN1CCCCCC1=O)C1CCN(C(=O)C2CC2)CC1
",1.5439,0.7466186744939999,2.136970629459416
"CCOC(=O)C1=NN(c2ccc(F)cc2)[C@]2(N3CCOCC3)CCC[C@@H]12
",2.3934,0.771392316504,3.712023226767808
"CNC(=O)C1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
",2.7999,0.896044585933,1.8789778338576275
"O=C(CCCn1cncn1)NCC(=O)Nc1cccc(F)c1
",0.9523,0.808556737906,2.080371708835109
"Cc1nc(CNc2ccc(C(=O)NC(C)C)cc2C)no1
",2.4367400000000004,0.882770765938,2.193511524941453
"CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(C(N)=O)c1C
",2.87712,0.695671049638,2.5653023768968466
"COCC1CC[NH+](C/C=C/c2ccc(C#N)cc2)CC1
",1.51278,0.889713433995,3.6825494823940903
"CNC(=O)c1ccc(CNC(=O)Nc2ccccc2N2CCCC2=O)cc1
",2.4947,0.758488487059,1.9989133744254344
"Cc1cc(C)cc(/C=C/CC[NH2+]C(C)(C)C)c1
",3.0686400000000003,0.7592792398839999,3.345114742375673
"CCCc1nc(C(=O)NCc2csc(-c3cnccn3)n2)cs1
",2.9391,0.7360163433169999,2.534603148404372
"Cc1c(-c2nsc(NC(=O)c3cccs3)n2)nnn1-c1ccccc1
",3.40802,0.584533103343,2.4633658831734806
"Cc1nc(C[NH2+]C/C=C/c2ccc(C#N)cc2)sc1C
",2.40842,0.8574085094239999,3.4145303702902225
"CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1
",4.1852800000000006,0.7977577926010001,1.9614035438689488
"C[C@H]([NH3+])[C@H](O)c1cccc(F)c1
",0.4895,0.6799021576209999,3.5183546448658323
"C[NH+](C)[C@H](CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccco1
",2.1429,0.498374265952,3.387365432570017
"N#Cc1cccc(NC(=O)CC[C@@H]2CCCO2)c1
",2.45598,0.884040991519,2.4265498578580194
"COc1ccc([S@](=O)Cc2cc(C)nc3ccccc23)cc1
",3.85962,0.7108248195219999,2.6446330215127087
"CCC1(CC)CC[NH+]([C@]2(C[NH3+])CCCS[C@H]2C)CC1
",1.3677,0.8122951565809999,5.674597966750292
"CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1F
",-0.1234,0.819166824264,2.030477248358572
"c1ccc(Cn2ccnc2-c2cc3n(n2)CC[NH2+]C3)c(Cn2cccn2)c1
",1.1167,0.58727913048,3.464433654145713
"C/[NH+]=C(/NCc1cc(C(C)C)no1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",-0.7228,0.5658490123009999,3.7373666560171137
"Cc1cc(Cl)ccc1OC(=O)CCCNC(=O)c1ccsc1
",3.82552,0.479596719471,2.10940375420909
"Cc1ccc(C)c(N2CCN(C(=O)C[C@H](C)n3nc(C)cc3C)CC2)c1
",3.4166800000000004,0.827575793102,2.7481229449984035
"O=C1CC[C@H](C(=O)OCc2nc3ccccc3c3ccccc23)CN1
",2.9574,0.584956592074,2.7627062565164437
"Cc1ccc([C@@H](CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])N2CCOCC2)cc1
",2.39652,0.4927667669520001,2.9934989283444904
"CC[C@@H](Oc1cccc(C)c1)C(=O)NNC(=O)Cc1ccc(Cl)cc1
",3.19592,0.765725249905,2.4552582631399584
"Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cc2ccccc2o1
",3.10252,0.291729730011,2.678801832059632
"COc1ccc(/C=C(/C#N)c2ccc(F)cn2)cc1C
",3.6019,0.778736685055,2.3180701909958352
"CC1(C)CC[C@H](OCCOc2ccccc2)[C@H]1[NH3+]
",1.8811,0.816167408476,3.4978394257395022
"C=C[C@@H](C)[NH+]1CCCC[C@@H]1[C@@H]1CCCCC1=O
",1.7576,0.746406393029,5.061829857075045
"C[C@H](C[C@H](O)c1ccco1)NC(=O)NCc1cc[nH+]c(N(C)C)c1
",1.4711,0.722463126047,4.206617457482455
"C[C@@]1(c2c(F)cccc2F)NC(=O)N(Cc2noc(C3CC3)n2)C1=O
",2.1924,0.858478892614,3.0946486214772726
"CC(C)N(C(=O)Cn1c([C@@H](C)NC(=O)C2CC2)nc2ccccc21)C(C)C
",3.2689,0.7998066356839999,2.7747049020935237
"Cc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nsnc12
",2.80222,0.7499160966769999,2.248036650143863
"CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CCC(=O)N2[C@H]1c1ccc(OC)c(OC)c1
",-0.5222,0.7861377530339999,4.01402804367973
"CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1
",3.87258,0.8810083204379999,2.3215991897706814
"C/C=C/CC[NH2+]C1CCN(Cc2ccccc2Cl)CC1
",2.834,0.627072764718,3.2716362197946207
"C[C@@H](C[C@H]1NC(=O)NC1=N)c1ccccc1
",1.83887,0.715025795395,3.499442520344788
"C[C@@H]1CN(C(=O)c2ccnc(Cl)c2[N+](=O)[O-])C[C@H]1[NH+](C)C
",0.2482,0.504463765455,4.273996676417634
"CCC(=O)Nc1cccc(-c2noc([C@@H]3CCCN(C(=O)/C=C/c4ccc(C)cc4)C3)n2)c1
",4.81292,0.5270501533199999,2.821213913888327
"NC(=O)N1CCC([NH+]2CCC[C@@H](CNC(=O)Nc3cccc(F)c3)C2)CC1
",0.7852,0.633939125683,4.084094452388923
"CCC(CC)N(C)C(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1
",2.9074,0.804740680627,3.4920064683729386
"Cc1nn(C)c(C)c1C(=O)N1CCO[C@H](/C(N)=N/O)C1
",-0.37566,0.3448614260890001,3.2660470714390017
"Cc1s/c(=N\C(=O)c2ccccc2F)n([C@H](C)C(=O)NC(C)C)c1C
",3.1322400000000004,0.894926079576,3.080285191137333
"CC(C)CNC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2
",2.9178,0.922878111053,2.6212705375053744
"Cc1ccc(C(=O)[C@@H](C)Oc2ccc(C(N)=O)cc2)cc1
",2.74412,0.85321150095,2.1300588929430404
"C#CC[C@H](C)OC(=O)c1ccc(CNC(=O)C=C(C)C)cc1
",2.8376,0.4955656736899999,2.8914718127215
"Cc1cc([C@@H]2CCC[NH+]([C@@H](C)C(=O)Nc3cc(C)on3)C2)n[nH]1
",0.80404,0.790677864212,4.721604376351013
"CCNC(=O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)c(C)c1
",4.78512,0.573229700937,2.1513064125405847
"NC(=O)C1CCN(C(=O)CCCCCNC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)CC1
",-1.3807,0.480845875378,3.712925348432353
"c1ccc2c(C(c3ccsc3)c3c[nH]c4ccccc34)c[nH]c2c1
",5.8909,0.4080832312080001,2.427594342451556
"C[C@H](CCN1CCOCC1)[NH2+]Cc1cccc(F)c1F
",1.139,0.8598976651279999,3.5396342509261807
"CC[C@@H](c1ccccc1)[NH+]1CCC(OC[C@H]2CCCO2)CC1
",2.3806,0.872365260485,4.206014088573746
"Cc1cc(C(=O)N2CC[NH+](C)CC2)c(C)n1-c1ccc(N2CCC(C)CC2)nc1
",1.6959400000000002,0.86586813589,3.2826416569808883
"CC1CC(NC(=O)[C@@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H]3CC[C@@H]2C3)C1
",2.8405,0.833448918485,4.353560176331328
"CCCN(Cc1cccs1)C(=O)Nc1ccc(Br)cc1
",4.9547,0.7757116396349999,1.970818629399535
"CCOC(=O)N1CC[C@@H](C(=O)Cl)C1
",1.2302,0.645057716587,2.6584395242248866
"N#Cc1cccc(NC(=O)CSCc2ccc(F)cc2)c1
",3.5692800000000005,0.895785971868,1.8588390050475527
"C/C(=N/NC(=O)Cc1ccc(Cl)cc1)c1ccc(O)cc1
",3.1285,0.664183318355,1.868886384447816
"CC(=O)N1CCN(C(=O)CS(=O)(=O)c2cccc(C)c2)CC1
",0.45942,0.826214095149,2.073507972571374
"CN(C)C(=O)N1CCN(C(=O)c2ccc(N3CCC(O)CC3)cc2)CC1
",1.0871,0.868665249013,2.1351281196006475
"O=C1C[C@H]2CC[C@@H](CN1)[NH+]2Cc1ccccc1Cn1cccn1
",0.3672,0.875966604671,5.2075938964605895
"O=C(c1ccoc1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1
",3.3134,0.57683530516,3.147717444347084
"CC(C)CN(CCC[NH3+])C(=O)[C@]1(C)CCCO1
",0.6721,0.7585884161859999,4.053046910284999
"O=C(NNC(=O)c1ccc2ccccc2n1)N[C@H]1CC[NH+](C2CCCC2)C1
",0.7786,0.613974800217,4.076947601771186
"C=C(C)C[C@H]([NH3+])Cc1ccc(OC)nc1
",1.2094,0.746696731513,3.647591536815209
"C[NH2+]C1CCC([NH+](C)[C@H](c2cccs2)C2CC2)CC1
",1.2183,0.818973251717,5.370875809033794
"CC1CCC2(CC1)NC(CO)(CO)CO2
",0.236,0.6321828227690001,4.028119706206793
"COCC[NH2+]C[C@@H]1CCCCN1c1cc[nH+]cc1Cl
",0.7228,0.7965379654520001,4.9028020843739455
"Cc1noc(C)c1[C@H](C)NC(=O)CCCC[NH3+]
",0.88084,0.735154527698,3.5865127965726233
"N#CCOc1cccc(CC(=O)N2CCC(CN3CCCCC3=O)CC2)c1
",2.38258,0.772071856145,2.3634774411279618
"COCCn1ccnc1C#N
",0.40118,0.641534568381,2.8106976067686933
"CC(=O)C[C@H](c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
",3.8341,0.8139115709639999,2.4372143306088234
"C[C@@H](C(=O)NCCC1=CCCCC1)N1CCn2c(nnc2C2CC2)C1
",2.3663,0.8062652544259999,3.1651293070960023
"C[C@H](NC(=O)Cc1ccc(F)cc1F)c1nc(C(C)(C)C)cs1
",4.1387,0.875381800888,2.8070274592778084
"CCCNc1ncc(CN(C)c2ccccc2OC)s1
",3.61,0.823891064278,2.298515795391438
"Cc1noc([C@@H]2CCCN(Cc3cc[nH]c3)C2)n1
",2.08572,0.904306932269,3.125090630438123
"Cc1ccc(OCc2ccccc2Br)c(CO)n1
",3.22382,0.928154995446,2.122262484815444
"CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2
",5.2773,0.333821932495,3.459028676613232
"C[C@H](c1ccncc1)[C@H]([NH3+])C1CCC1
",1.5957,0.781034657365,3.778346701694512
"Cn1nnc2cc(C(=O)N3CCCCC3)ccc21
",1.5944,0.77196610046,2.0499089171161757
"CC[C@@H](CNC(=O)NCc1cccnc1-n1cccn1)c1ccccc1
",3.2603,0.676340125589,2.746034382245368
"COc1ccc([C@H](N)C[NH+]2CCC(C)(C)C2)cc1
",1.0098,0.847553928857,4.236352547911446
"Cn1cc(C(=O)NCCc2nnc3n2CC[NH2+]CC3)c2ccccc21
",-0.1382,0.7161875187710001,3.2516994975043554
"CC[C@@H](NC(=O)NCC(C)(C)C[C@@H](C)O)c1ccc(C)c(F)c1
",3.68152,0.6967351980069999,3.2052262013246398
"COc1ccccc1[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCC(c2nc(C)no2)CC1
",1.41482,0.808558532344,4.094472395498446
"COc1cc(C)c(C[NH2+]Cc2ccc(N3CCC(C)CC3)nc2)cc1OC
",2.90712,0.807365792816,2.9707731146851746
"CCC[C@]1(CC)NC(=O)N(c2ccc(Br)cc2)N1
",3.3897,0.877326319631,3.4071628046035816
"CCOc1ccc(CN2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",1.3051,0.781517583536,3.0685343669153333
"CCCc1nc2nc(C)cc(Nc3ccccc3OCC)n2n1
",3.5275199999999995,0.736713257272,2.3705929198269806
"CC(C)[C@@H]([NH2+]C1CCOCC1)C(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",2.4345,0.8501979363429999,4.437807323610071
"COc1cc(CO)cnc1OC
",0.5911,0.7326983363189999,2.1117429600092357
"O=C(Cc1ccsc1)N1CCN(C(=O)c2cc3ccncc3cn2)CC1
",2.2184,0.7147826002959999,2.457367951002121
"CC1(C)CN(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)CCO1
",3.2077,0.8862503055940001,2.481599049684622
"CCc1ccc(C(=O)Nc2ccccc2SCCC(N)=O)o1
",3.0618,0.759307675759,2.191777203340603
"COc1ccccc1C1(C(=O)NCC[NH+]2CCC(c3cccs3)CC2)CCOCC1
",2.3836,0.7110529160879999,3.570302179591338
"CCCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1
",4.00934,0.487968687479,2.5839691954636788
"COc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C)cc3)sc2c1
",2.17522,0.676494882579,3.2259429434992484
"c1ccc2c(c1)C[C@@H](C[NH+]1CCC[C@H]3CCCC[C@@H]31)S2
",2.9409,0.8685340460950001,4.787094262933619
"COC(=O)C1=C[C@@H](S(=O)(=O)[N-]c2cccc(OC)c2)C=N1
",1.5401,0.7757728508249999,4.267733163500068
"CSC[C@@H]1CCC[NH+]1CCc1ccncc1
",1.0344,0.83535577096,4.7178211128161465
"CCCN(Cc1ccc(C#N)cc1)C(=O)NCC[NH+]1CCC[C@@H](C)C1
",1.7946799999999998,0.79856224372,4.1062683147592285
"COC(=O)c1cncc(C(=O)N(C[C@H](O)c2ccccc2)C2CC2)c1
",2.2064,0.818003946229,2.6679925488542415
"C/[NH+]=C(/NC[C@H]1CCO[C@H]1C(C)(C)C)N[C@@H]1CC[NH+](C2CCCC2)C1
",-0.7170000000000001,0.416880246892,5.774565283350457
"CSc1ccc([C@@H](C)[NH2+]C[C@@H]2CN(C)CCO2)cc1
",1.3635,0.8354601555410001,4.072973244931228
"Cc1ccc(S(=O)(=O)N(C)[C@@H](C(N)=O)c2cccc(F)c2)c(Br)c1
",2.74372,0.8114988148219999,2.7560351537555294
"CC(C)CC[C@@]1(C)C[NH+]=C(N)N1c1ccccc1
",1.0968,0.846220188294,3.80457234306512
"CCC[NH2+]Cc1cc(F)c(OC[C@H](C)O)c(F)c1
",1.1978,0.732451929799,4.013119438826501
"CCNC(=O)c1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
",3.587,0.730984155317,2.064387921795872
"CCCC(=O)c1ccn(Cc2cc(C)nn2CC)c1
",3.04402,0.739506235203,2.6147357359773458
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O
",2.7611,0.62625408734,2.708563390655049
"Cc1ncsc1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
",3.59012,0.814554390615,2.898425105678609
"COc1ccc(C[NH+](C)CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1
",2.2077,0.82075831575,3.6756151487613082
"COc1cc2ncnc(SCC(=O)N3CCOCC3)c2cc1OC
",1.5979,0.604722725343,2.2400354795753032
"Cc1cc(C)n(Cc2c(C(=O)N3CCC[C@H](Cc4ccccc4)C3)noc2C)n1
",3.93956,0.637371436229,2.862868455832613
"OCc1ccccc1-c1ccc2c(c1)C[NH2+]CC2
",1.4654,0.827268235289,3.1029866886914794
"CCn1c2ccccc2c2cc([C@@H]3C(C(N)=O)=C(N)Oc4[nH]nc(C)c43)ccc21
",3.02582,0.49599389462,3.389119587187301
"COc1ccc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(C)c(C)c1
",4.51112,0.628790062684,2.068604132661348
"COc1ccccc1N1C[C@](O)(c2cccs2)[N+]2=C1CCCCC2
",3.407,0.8503573543790001,3.272710380403882
"CCCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(N)cc1
",1.3473,0.615924070354,2.5044741863895776
"C[C@H]1CCC[C@@H](C)CN1C(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1
",3.6378,0.8275475489390001,2.9132600867545566
"CCC(CC)(CC(=O)Nc1cccc(C#N)c1)C(=O)[O-]
",1.44318,0.856911223697,2.7199722056478475
"Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1
",4.87082,0.52054028972,2.854278977793136
"COc1ccc(Cl)cc1NC(=O)N1CCN(C(=O)c2ccco2)CC1
",2.9315,0.901241159046,1.9907279425688424
"COC(=O)[C@@H](C)[C@@H](NC(=O)Cc1c[nH]c2cc(F)ccc12)c1ccccc1
",3.5161,0.639222765414,2.9799116667535053
"Cc1noc(C)c1C(=O)/N=c1/sccn1Cc1ccccc1Cl
",3.59724,0.708722690907,2.575593264098094
"CCS(=O)(=O)CCN(C)C(=O)c1ncoc1-c1ccc(C)cc1
",2.15672,0.8100655036489999,2.5552584542925154
"COc1ccccc1OCC(=O)N1CCC[C@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1
",4.34362,0.55254654452,3.0468771210076024
"COc1ccc(C[NH+]2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c(O)c1
",0.9068,0.819330482833,3.751114034385441
"O=C(CSCc1ccc(F)cc1)NC1CCCCCC1
",3.8979,0.807389644546,1.8543033285479356
"COc1ccc([C@H](NC(=O)N[C@H]2CCCn3c(C)nnc32)C2CCOCC2)cc1
",2.89712,0.800223111848,3.3738212742099893
"COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)Cc1ccccc1
",4.6846,0.537370798579,1.8628638391505827
"Cc1ccc(NC(=O)c2csc(Br)c2)c(C(=O)[O-])c1
",2.43482,0.933638574563,2.5769246831694894
"C[C@H](NCC(C)(C)[NH+]1CCN(C)CC1)c1ccc(Cl)s1
",1.661,0.868353427273,4.3296454397373685
"CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)nc1
",1.3228,0.7544032464939999,2.9888430476268315
"O=C(CSc1nnnn1Cc1cccs1)c1ccc(F)cc1F
",3.0361,0.498423692469,2.3426467659808257
"N#Cc1ccc(C[NH+]2CCC(OCCCO)CC2)o1
",0.09758,0.734833397422,4.172939852615427
"CCC[NH2+][C@H](Cc1ccc(C)cn1)c1cccs1
",2.70872,0.847072835129,3.845466425905357
"CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@H]1c1ccccc1
",3.64768,0.8029914224760001,2.735303994355148
"Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])[NH+]1CCN(C=O)CC1
",-1.37578,0.722655716161,4.456352730835643
"CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc2c(c1)OCCCO2
",2.3173,0.91362863941,3.329223500327438
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCN(Cc2ccsc2)CC1
",2.6208,0.843279527853,3.089129559360664
"Cc1ccc(C)n1-c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1
",2.56644,0.815569558461,2.737430894607357
"COC(=O)c1ccccc1-n1ncc(NC[C@@H](C)O)c(Cl)c1=O
",1.4652,0.810351460037,2.7877769098272585
"C[C@@H](CO)CS[C@@H](C)C[C@@](C)([NH3+])C(=O)[O-]
",-1.1229,0.6156977292670001,4.970922256594051
"O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1nc2ccccc2s1
",4.3219,0.354823443627,2.3651587203248066
"O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
",5.0497,0.561618224595,2.4148174918942704
"Cc1noc(C)c1CCCNC(=O)Nc1ccnn1C1CCCCC1
",3.74744,0.758310903041,2.4845377746381807
"C=CCS(=O)(=O)/N=C(\[O-])[C@@H](C)c1ccc(Br)cc1
",1.8272,0.4726776859440001,3.7444194584497352
"C[S@](=O)C[C@H](NC(=O)C#Cc1ccccc1)c1ccccc1
",2.2741,0.882365884195,3.2340846549304665
"COc1ccccc1/C=C1\Oc2c(ccc3c2CN(CCc2cccs2)CO3)C1=O
",4.7675,0.533277738231,2.72546966210882
"Cc1cccc(CN(Cc2cccc(C)n2)C(=O)NCC[S@@](C)=O)n1
",2.18374,0.823694654893,3.1323035378652317
"CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
",3.4415,0.8060185066769999,2.7950379232743305
"CC(C)(C[NH3+])NC(=O)c1nnn[n-]1
",-2.4209,0.574461068481,5.140922387371464
"CCOCCCNS(=O)(=O)c1c(N)ccc(C)c1C
",1.59054,0.594158990468,2.2190444186376403
"CC(=O)Nc1ccc(NC(=O)N[C@@H](C)c2ccc(C)cc2)c(Cl)c1
",4.48952,0.730411239515,2.250766644140146
"Cc1ccc(C(=O)NC2[C@@H](C)CCC[C@@H]2C)cn1
",2.94452,0.8634006501970001,2.9762334709883707
"CS[C@H]1CCC[C@@H]([NH2+]Cc2ncc(-c3ccccc3)s2)C1
",3.5477,0.891426781346,4.178977764684208
"C[C@H]1C(=O)NC(=O)C[C@]12CCc1ccccc1C2
",1.8443,0.7114173217730001,3.85590991747334
"CC(C)NC(=O)CN(C)[C@H](C(=O)N1CCCCC1)c1ccccc1
",2.1966,0.871866675666,2.5205792733020296
"O=C(NNC(=O)c1cccnc1OCC(F)(F)F)c1ccc2ccccc2n1
",2.6457,0.666075365363,2.3220388981193345
"Cc1csc(CN2CCC(=O)[C@@H](C)[C@@H]2C)n1
",2.2509200000000003,0.7938606004109999,3.4552216112538785
"C[C@H](CC(C)(C)c1ccccc1)NC(=O)NCCc1nnc2n1CCC2
",2.8224,0.7967336233140001,2.9395007516512117
"CC(C)[C@@H](CO)NC(=O)/C=C/c1ccc(C#N)cc1
",1.70458,0.795742613811,2.7082330795326346
"COCCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(C(=O)OC)ccc21
",1.2347,0.613931084559,3.0568119507381795
"Cc1ccccc1CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
",3.70482,0.792666191137,2.022291983615757
"N#C[C@]1([C@@H](O)c2cc(Cl)ccc2Br)CCOC1
",3.06618,0.90128292774,3.8896416743001865
"CCN1CCO[C@@H](C(=O)N2CCN(c3cc(C)[nH+]c(C)n3)CC2)C1
",-0.11816,0.79530855754,3.7121765988912783
"N#C[C@@H]1CNCCN1C(=O)CCn1ccnn1
",-1.0078200000000002,0.760637751963,3.4628993230895846
"O=C(c1ccc(C2SCCS2)cc1)N1CCN(c2ccccc2F)CC1
",4.2667,0.7517246353129999,2.231313092702526
"Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1C
",3.5221400000000003,0.6734927126479999,2.1385170369058404
"CCCC(C)(C)NC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",1.9382,0.819490450943,2.955748611477558
"CCN(CCO)C(=O)N[C@@H](c1nc(C)cs1)C1CC1
",1.92642,0.8430110701960001,3.122286333970504
"O=C(Nc1cccc(-c2n[nH]c3c2CCC3)c1)c1ccc2ccccc2n1
",4.3659,0.549736151443,2.2544826926072528
"Cc1nc(-c2ccsc2)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",2.01012,0.911090546501,5.0627827567114805
"C[NH2+][C@H]1CCC[C@@H]([NH+](C)[C@H](C)C2CC2)C1
",-0.196,0.6653514890950001,6.065951999104072
"CNC(=O)[C@@H](CC(C)C)NC(=O)N[C@H]1CCCN(c2ccc(C)cc2)C1=O
",1.95032,0.7147817314480001,2.971434393528863
"CN(C)C(=O)C[NH+](C)[C@H]1CCCCC[C@@H]1C#N
",0.06178,0.72646995111,4.694348977859875
"CCc1noc(-c2ccc(CCNC(=O)c3ccccc3Cl)cc2)n1
",3.9249,0.702788255556,1.9648358515612576
"C/[NH+]=C(/NCc1ccc(OC(C)C)nc1)N[C@@H]1C[C@H]1C
",0.0228,0.539446088398,3.9881393508774035
"C[C@@H](C(=O)OCc1ccccc1Cl)n1nnc2sc3c(c2c1=O)CC[C@@H](C)C3
",3.9356,0.580670758963,3.2875483666795664
"Cc1noc([C@H]2CCCN2C(=O)c2ccc[nH]c2=O)n1
",1.04362,0.895118139141,2.924420485743996
"Cc1cccc(C)c1NC(=O)CSCc1ccon1
",3.1633400000000003,0.8982333750239999,2.3135002255757997
"NC(=O)NCCCCC(=O)Nc1ccc2nc(C3CC3)oc2c1
",2.4823,0.680773805011,2.2487643883584494
"c1ccc(-c2cnnn2-c2nonc2-n2cccc2)cc1
",2.108,0.57572122219,2.7607974665860158
"CC[C@H](C)C[NH+]1CCC[C@H](c2nncn2C(C)C)C1
",1.6674,0.8859578733700001,4.978955520776877
"CC(=O)N[C@@H](CC(=O)Nc1cnn(C)c1)c1cccs1
",1.6876,0.8872505658419999,2.7608251849921146
"COc1cccc([C@@H](CNC(=O)Nc2ccccn2)[NH+]2CCCC2)c1
",1.6317,0.75447270831,3.7193142649463695
"O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN1C(=O)C1CC1
",3.8322,0.880680111929,2.289436926287385
"C[C@@H](c1ccc([S@](C)=O)cc1)N(C)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1
",1.7708,0.793546001035,3.803379011916814
"C[C@H]1Oc2ccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc2NC1=O
",3.0829,0.83297842758,2.8473265312769915
"CC(=O)c1cccc(NCC(=O)N(C)Cc2ccco2)c1
",2.5527,0.8273058910879999,2.060456136729432
"N#C[C@H](C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1
",4.9028800000000015,0.387762244369,2.611497558203002
"C/C(=N/NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)C2CCCC2)c1
",3.66462,0.575566710897,2.377309319810593
"N#CCc1ccc(S(=O)(=O)NCCc2ccco2)cc1
",1.86668,0.885599603083,2.156923082840832
"CC(C)(C)Oc1ccccc1CNC(=O)N[C@@H]1CCCC[C@H]1O
",2.9666,0.790861533888,2.8939129525856746
"NNC(=O)c1cccc(-c2nc3cc(Cl)ccc3o2)c1
",2.7517,0.428962983614,2.0176064836505456
"CCc1nnc(NC(=O)CCCC(=O)N(C)C)s1
",1.2975,0.854657815164,2.22066785927292
"C[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1Cl
",3.1256,0.5583748350259999,2.765046208325895
"CCOc1cc(/C=N/NC(=O)c2ccc(CO)nc2)ccc1O
",1.4421,0.558192662954,2.2479975244531243
"Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
",3.05788,0.779317611463,3.3162051203638345
"O=C(NCc1cccc2cccnc12)Nc1cccnc1
",2.9515,0.766484270686,1.9531500720450732
"Cc1ccsc1[C@H]1CC(=O)NC(=O)[C@@H]1c1cccc(Cl)c1
",3.62382,0.8371247551109999,3.2691374568236693
"CCOc1cc(C=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
",3.73642,0.531236411911,2.2183397729738346
"Cc1ccc(C#N)cc1S(=O)(=O)N(C)C[C@@H]1CCC[NH+]1C
",0.1643,0.883942206496,4.28051434559057
"O=C(CCCn1ccnn1)N[C@@H]1C[C@@H]1c1ccc(Br)cc1
",2.4931,0.870862574246,3.146205963032661
"CNC(=O)c1ccc(Cl)c([N-]S(=O)(=O)/C=C\c2ccccc2)c1
",3.7055,0.8684800742129999,3.008012609512296
"Cc1ccc(O[C@@H](C)C(=O)Nc2[nH]nc(C3CC3)c2C)c(Br)c1
",4.07244,0.793863560931,3.0983417449920942
"CCc1cccc2c(C(=O)C(=O)Nc3nccs3)c[nH]c12
",3.0082,0.568132303202,2.432895928124477
"C#CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
",1.9119,0.831432286659,2.155748183665548
"Cc1cc(NS(=O)(=O)C2CC2)ccc1Br
",2.66162,0.926392428918,2.1350969649577625
"C=CC[NH+](Cc1nnc(-c2cc(C)oc2C)o1)CC1CCCCC1
",3.09764,0.7827798052060001,4.107052262869243
"Cc1cn(-c2ccccc2)nc1[C@@H](O)n1nnc2ccccc21
",2.46462,0.63070055478,2.9560389403340643
"COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
",3.69872,0.419158601059,3.878640058764187
"COC(=O)c1ccc(C(=O)NC[C@@H](O)c2ccco2)cc1
",1.5296,0.8224773595389999,2.3750752441546563
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OCC)c3)C2=O)cc1
",3.159,0.548903137872,2.1783855711997298
"CCN(CC)C(=O)NCCC(=O)Nc1ccc(C)cc1Cl
",3.02842,0.838693947302,1.9648784382459343
"CCCn1c(C)nnc1SCC[C@@H]1CCC[NH+]1C
",1.15582,0.797084347811,4.537560692707826
"O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",1.1648,0.6988021324539999,2.9411821591371403
"Cc1ccccc1C(=O)NCCC(=O)N1CC[S@](=O)C(C)(C)C1
",1.48442,0.91452885869,3.128559327409677
"COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(C#N)c1)C(C)C
",1.68758,0.83523922236,2.681252705337542
"COC1CC[NH+](CCNC(=O)NCc2ccc(C(F)(F)F)cc2)CC1
",1.1983,0.722854848893,3.3770402471656533
"O=C(Nc1nc(CC(=O)N2CCCCCC2)cs1)c1ccco1
",2.9335,0.924875872796,2.140992126590365
"CCc1nn(C)c(OC)c1CNC(=O)[C@@H]1Cc2ccccc2O1
",1.611,0.918186251089,2.9965834356091694
"CCC[NH2+][C@H](C)c1ccc(F)cc1O[C@@H](C)[C@@H](C)O
",2.0082,0.7998955531049999,4.359227031064592
"CC(C)N[C@@]1(C#N)CC[C@@H](n2cc(Br)cn2)C1
",2.63098,0.929771083619,4.055506813416389
"CC(=O)c1ccc(OC(=O)c2cc(C3CC3)nc3onc(C(C)C)c23)cc1
",4.6454,0.355879757487,2.555860731068792
"CCCC1CN(c2cc(C(=O)[O-])ccc2C)C1
",1.59482,0.7985446404850001,2.6514675851850367
"COc1cc(C[NH2+]CCCc2nc3ccccc3s2)cc2c1OCO2
",2.7298,0.65748860443,3.1448859555113615
"CC(=O)N(C)Cc1cccc(NC(=O)Nc2cnn(C)c2)c1
",2.0424,0.910942471612,2.139712260087133
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1cscn1
",-1.3137,0.734999947299,5.623620579323953
"COCC[NH+](CC(=O)N1CCCCCC1)CC(C)C
",0.5763,0.748712187858,3.863648095721089
"CN(C)C(=O)C(C)(C)[NH2+]CC(=O)Nc1ccnn1C1CCCC1
",0.3669,0.810986760845,3.3806892235232846
"COc1ccc(Nc2scc(-c3ccc(C)cc3)[n+]2C[C@@H]2CCCO2)cc1
",4.94222,0.588000014373,3.0238247484341096
"CC[C@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)C1
",2.1182,0.839524746808,3.0733170934045315
"Cc1c(CNC(=O)c2cc3ccccc3[nH]2)sc2nc(-c3cccs3)cn12
",4.84402,0.439433407706,2.728511356190504
"Cc1cc(=O)c(C(=O)Nc2cccc(C3SCCS3)c2)c[nH]1
",3.41422,0.8856831790449999,2.7351145659779657
"C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NN1CCOCC1
",3.0064,0.595354668714,3.005275951511916
"COc1ccc(C(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1
",4.09962,0.699298143027,1.8396589284843348
"CCC(CC)[C@H](O)CNC(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1
",2.2639,0.6579381572909999,3.130687259195076
"Cc1cc(C)c(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1C
",0.6167600000000001,0.8708396269149999,3.31448484306512
"C=CCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)o2)c(=O)n1CC=C
",0.8025,0.789284356066,3.0216880254743015
"C[NH+](C)C[C@@H](Cc1ccccc1)NC(=O)c1cccc2[nH]ccc12
",1.6535,0.6402924884969999,3.2510649718993427
"C[C@H](NS(C)(=O)=O)C(=O)Nc1ccc2c(c1)CCC2
",1.0515,0.87832175411,2.4993798250947616
"CCOc1cc2c(cc1NCc1cn3ccccc3[nH+]1)O[C@H](C)C2
",3.0876,0.774808280601,3.9019824683159707
"Cc1nc2cc(C(=O)N3CCCC[C@H]3Cn3cccn3)ccc2n1C
",2.77312,0.73406612656,2.8674619994036927
"CCC1(CC)NC(=O)N(Cc2cc(C(C)=O)ccc2OC)C1=O
",2.5084,0.644897952602,2.3496921302939318
"O=C(N[C@@H]1CCSc2ccc(F)cc21)N[C@@H]1c2ccccc2C[C@@H]1O
",3.3201,0.757969162101,3.42758237801536
"CC[C@](C)(NCc1cc(=O)n2cccc(C)c2[nH+]1)c1nc(C)cs1
",2.6019400000000004,0.772371031415,4.268364807171143
"CC(C)NC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1
",-1.8925,0.584050911797,3.940410618299607
"CC[NH2+][C@H](C1CCOCC1)[C@H]1CSCCO1
",0.4969,0.8001306237989999,4.770857774027276
"CC(C)c1noc(CCCC(=O)Nc2cc(C3CCOCC3)[nH]n2)n1
",2.7715,0.792955035856,2.73427431309972
"CCN1CCN(CC(=O)N2CC[C@@H]2c2ccc(F)cc2)C(=O)C1=O
",0.7898,0.778162889358,2.7959131424179895
"COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CC[NH+](C)CC2)c1
",0.232,0.592923816277,3.0344968735491067
"O=C(NCc1cccc(Cn2ccnc2)c1)N[C@@H]1CCCC[C@H]1CO
",2.2817,0.7548648010789999,3.0451462084649847
"CC(=O)[C@H](C)n1c([C@@H](C)NC(=O)c2ccc(Br)cc2)nc2ccccc21
",4.4398,0.642668412397,2.8586012267678083
"Cn1cnnc1SC[C@@H](O)c1c(F)cccc1F
",1.919,0.86827034165,2.992622804603581
"C[C@H](CNC(=O)N1CCc2sccc2C1)C[NH+]1CCN(C)CC1
",0.2822,0.848205606065,4.168513473263822
"CC(=O)Nc1cccc([C@@H](C)[NH2+]CCOc2ncc(Cl)cc2Cl)c1
",3.0502,0.729079389865,3.5185728439105253
"Cc1[nH]ncc1C(=O)NCCc1nc(-c2ccccc2)c(C)s1
",3.1225400000000003,0.746662942397,2.295420891854953
"CC(C)N1C[C@H](C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)CC1=O
",-0.9459,0.70535511963,4.221503988512207
"Cc1ccc(NC(=O)C2CC[NH+](Cc3cccc(-c4ccncc4)c3)CC2)nc1
",2.88562,0.7021280976819999,3.1820064599827633
"Cc1ccc(C)c(C(=O)Nc2sc(C)c(C)c2C#N)c1
",4.10576,0.868081484657,2.1009593851350274
"CCC(CC)N(CC(C)C)C(=O)[C@@H]1CCCC[C@@H]1[NH3+]
",2.4603,0.79044769383,3.946240364086584
"COc1ncnc(N)c1CN(CC1CC1)[C@H](C)c1ccccc1
",3.0406,0.841493006106,2.9120047373843168
"[NH3+]Cc1ccc(-n2ccc(C3CC3)n2)cc1
",1.4916,0.83437182395,2.9123645288600386
"C[C@@H](CCc1ccccc1)NC(=O)Nc1cc(-n2cnnn2)ccc1F
",2.9442,0.7061613718359999,2.6306876373060954
"NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CSCN2C(=O)c2c[nH]c3ccccc23)cc1
",1.6893,0.522503701011,2.8685008304658126
"NS(=O)(=O)CCN(CCO)Cc1cc(Br)ccc1F
",0.6709999999999999,0.766680988917,2.477199169768861
"CCC(C)(C)C(=O)NCc1cccc(NC(C)C)c1
",3.5593,0.802944642925,2.1180706629815305
"C[C@@H]1CCN(C(=O)Cc2csc(-c3ccoc3)n2)C[C@@H]1O
",2.1749,0.946584808572,3.3644507423517016
"Cc1ccc([C@@H]2C[C@@H](C)CC[NH2+]2)o1
",1.62242,0.705009829806,4.681843399994887
"Cc1cccc(N2C(=O)/C(=C/NCCCn3ccnc3)C(=O)NC2=S)c1
",1.50302,0.352550146875,2.6282818803160506
"CC[C@]1(Br)C(=O)NN=C1C
",1.0358,0.64680276078,4.29378249676647
"Cc1nc(CNC(=O)c2cc(Br)c[nH]2)c(C)s1
",2.78054,0.909669953157,2.703188349434664
"Cc1n[nH]c2cc(NC(=O)c3cnc4[nH]nc(C)c4c3)ccc12
",2.7033400000000003,0.5275141669560001,2.6227544582885187
"Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(CO)CC1
",-0.3664,0.58992137164,3.6191388723145135
"CCn1nccc1CNC(=O)c1cc(C2CC2)nc2c1c(C)nn2Cc1ccccc1
",3.81182,0.483509677416,2.533179243792544
"CC(C)OC(=O)CCC(=O)Nc1cccc(F)c1
",2.496,0.8192274929000001,1.7484772784251952
"O=C(Nc1c(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)oc2ccccc12)c1ccccc1F
",5.2386,0.391266156715,2.9236673801255915
"CSCCCCNC(=O)Nc1cc(Cl)ccc1SC
",4.3266,0.5564411994780001,2.2133096111587687
"Cc1nnc(CSC[C@@H]2CCC[C@H](C)C2)n1C1CC1
",3.98092,0.788049005085,3.433634783392767
"Cc1ccc(NC(=O)c2cccc3c2N[C@H](c2cc([N+](=O)[O-])ccc2O)[C@@H]2CC=C[C@H]32)cc1C
",5.99604,0.251972519938,3.5194987727232725
"Cc1cc(N)c(C)c(S(=O)(=O)N[C@@H](C)Cn2cccn2)c1
",1.44914,0.826298563776,2.9485653148333104
"COc1ccccc1[C@H]1Oc2ccccc2C2=Nc3ncnn3[C@@H](c3cccs3)[C@H]21
",4.8219,0.461004074279,3.6418692843435467
"COCC[NH2+]C[C@@H](C)c1cc(F)c(Cl)cc1Cl
",2.4458,0.628534172478,3.980842228010751
"Cc1cccc(OCc2nnc(SC[C@@H](O)c3ccccc3)o2)c1
",3.78272,0.639363789019,2.62362246831597
"CC(C)[C@@H](/C([O-])=N/S(=O)(=O)C[C@H]1CCCCO1)c1ccccc1
",2.0839,0.5899933764859999,3.6873300198933663
"O=C1OCC[C@H]1Sc1nnc(Nc2ccccc2)s1
",2.6893,0.870699806971,2.8258333331251944
"O=C(C1CCN(S(=O)(=O)[C@@H]2C=C[C@@H]([C@@H]3C=CN=N3)O2)CC1)N1CCC([NH+]2CCCCC2)CC1
",0.7172,0.599314949552,5.3104524756983755
"Cc1cc(NC(=O)C(C)(C)C(C)(C)[NH3+])ccn1
",1.37522,0.840865285088,3.004215183239157
"COc1ccc(-c2ccc([C@H]3[C@H]4C=C[C@H](CC4)[NH+]3C)cc2)cc1
",3.2664,0.8451990860430001,4.784161194812125
"C[NH+](C)[C@@H](CNC(=O)c1ccc2c3c(cccc13)CC2)c1cccc(F)c1
",2.6931,0.714931306282,3.434693168621516
"Cn1cc[nH+]c1N1CCN(C(=O)c2cc(C#N)cs2)CC1
",0.73478,0.8353806143860001,3.6076543896629385
"CC[NH2+][C@H]1CCN([C@@H]2CCS(=O)(=O)C2)C1
",-1.1689,0.704254806988,4.544410900064109
"COc1ccc(/C=N/NC(=O)COc2cccc([N+](=O)[O-])c2)cc1Br
",2.895,0.427720517785,2.1204088185942247
"C[C@H]([NH2+]Cc1ccc(Br)cc1N1CCOCC1)C1CC1
",2.1476,0.893109598704,3.634188906796625
"Cc1ccc2c(c1)CCN2C(=O)[C@@H](c1ccccc1)N1CCCCC1=O
",3.63792,0.827432192538,2.7298944065368658
"COCCOc1ccc(NCC2CC2)cc1
",2.5337,0.716445830281,1.7412297462513422
"COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)[NH+](C3Cc4ccccc4C3)C2)cc1
",1.2838,0.649594997496,4.5204066384463735
"COc1cc(CNC(=O)c2cnccn2)ccc1OCc1ccncc1
",2.3892,0.704365212758,2.0633647121357246
"OCC1CCN(c2ccc(CNc3ncccc3Cl)cc2)CC1
",3.5558,0.858175009231,2.08892438835845
"C[C@H]1CCN(C(=O)c2ccc(NC=O)cc2)C[C@@H]1O
",1.0978,0.811882867946,2.9348830175485485
"C=C1c2ccccc2C(=O)N1CC(=O)N(C)Cc1nccn1C(F)F
",2.3633,0.8357794203640001,2.66935558400273
"COc1ccc([C@@H]([NH3+])C2C(C)(C)C2(C)C)c(F)c1
",2.7995,0.8765286410709999,3.439349935038364
"CC(C)C[C@@H](CCO)CNc1ncccn1
",1.9332,0.7456094918,2.915014623190768
"CCN(CC)C(=O)OCC[NH2+]C
",-0.342,0.601800302387,3.6769069460232218
"CCOC(=O)c1ccc(OCC(=O)Nc2c(C)cccc2C)cc1
",3.49764,0.806364833383,1.6922132861943808
"C[C@@H]1CC=C(/C=C/c2nn(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=S)[nH]2)O1
",3.13979,0.632596656927,3.695519251185118
"CN(C)c1ccc(Cn2nccc2NC(=O)Cc2ccc[nH]2)cc1
",2.5067,0.731440071715,2.4519859812475424
"Cc1cc(-c2cnc(NCCNC(=O)c3ccnn3C)nc2-c2ccc(C)s2)on1
",3.05234,0.434506768601,2.8908928162802296
"COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2O)ccc1OCc1ccccc1F
",4.715,0.56247152754,2.3476376707588376
"CC(=O)c1ccc(N2CCN(C(=O)C[C@H](c3ccccc3C)n3cccc3)CC2)cc1
",4.32742,0.539769088007,2.8008544841155327
"C[C@@H]1CN(C(=O)CSCc2ccc(C#N)cc2)C(C)(C)CO1
",2.81738,0.850754695921,3.1467868316370105
"Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1
",4.01092,0.650300289937,3.307641886529888
"COc1cccc2cc(C(=O)N(Cc3ccccc3F)C[C@H]3CCCO3)c(=O)oc12
",3.7621,0.560961833154,2.7942044739616616
"Cc1cc(C)c(-c2nnc(SCCN3CCCC3=O)o2)c(C)c1
",3.37636,0.7710339636489999,2.543095275932414
"O=C1c2ccccc2C[C@@H]1[C@@H]1CCCCC[C@@H]1O
",2.9828,0.763368666039,3.164639319309922
"CCOC(=O)C1=C(CN2CCN(c3cccc[nH+]3)CC2)NC(=O)N[C@H]1c1cccs1
",1.5555,0.688297564877,3.768645538670812
"CN(CCCS(C)(=O)=O)C(=O)c1ccc(Cn2ccccc2=O)o1
",0.9963,0.7518906712000001,2.5098097270669406
"CC[C@H](C)[C@@]1([NH3+])CCC[C@H](C)[C@@H]1C
",2.4693,0.6821529253849999,4.6899013849718205
"CCC(CC)[NH2+][C@H](C)C(=O)NC1CCCCC1
",1.5758,0.734977550635,3.735663924445676
"O=C(Cc1ccsc1)N1CCC[C@@H](O)C1
",1.2739,0.83276957572,2.6524258140524357
"COc1ccccc1[C@H](CNC(=O)N1CCC[C@@H](O)C1)[NH+](C)C
",0.0471,0.7374397328550001,3.7714259333549047
"CNc1ccc([N+](=O)[O-])c(-c2cc(F)ccc2OC)n1
",2.8462,0.68152912225,2.315426564622207
"O=C(Nc1cc2c(cc1Cl)OCO2)[C@@H]1COc2ccc(F)cc2C1
",3.3976,0.88459846674,2.725376677584963
"CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(N)(=O)=O)cc1
",2.50592,0.6447301329,2.3136527310687907
"Cc1ccc(NC(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)cc1
",3.66044,0.599588874552,2.220908874079045
"CCCn1cc(NC(=O)c2ccc(-c3cnco3)cc2)cn1
",3.2004,0.772647274623,2.242014943725218
"CCOc1ccc(CNC(=O)[C@H](C)Oc2ccc(F)cc2)cc1
",3.3081,0.8371177238169999,2.1001813054316543
"COC(=O)c1sccc1C[NH+](C[C@@H]1C[C@@H]1C)C(C)C
",1.984,0.813223874483,4.596772732422059
"CC[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",2.0405,0.8792334801180001,2.8909315344601167
"CN(C)C(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1
",2.7817,0.830224320176,2.057623426819987
"CCc1cc(CNC(=O)C[C@H](c2ccccc2)C(C)C)on1
",3.6831,0.8250903835150001,2.744253475252517
"Cc1cc(Cl)ccc1O/C=C1/NN(C)C(=O)O1
",2.41272,0.82389324507,3.2834394132644515
"CN(C)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1
",3.0709,0.925226191813,1.7307300925807103
"N#CC1([C@@H](O)c2cccc(F)c2F)CCCCCC1
",3.86238,0.7986437845100001,3.278507021700769
"Cc1ccc(-c2nnco2)cc1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1CO
",1.6508200000000002,0.7215327544429999,3.2596977964143776
"C[C@H](Sc1nnnn1C1CC1)C(=O)N(C)Cc1nc2ccccc2o1
",2.2884,0.625590963043,3.0127911434990353
"OCC[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCN1Cc1ccccc1
",3.1455,0.65608161303,2.9345930993633
"CCc1n[nH]c(=O)c(CNc2snc(Cl)c2C#N)c1CC
",2.48838,0.880261694215,3.2634109944374736
"Cc1cccc(C)c1NC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21
",3.96504,0.863452613794,2.2217479992600584
"O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccccc1Br
",3.8602,0.689212957269,1.9271739066373053
"CCOc1cccc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C2=O)c1
",4.3049,0.418292323864,2.464932025280719
"CSc1ccccc1C(=O)NC[C@H](O)C1CCCCC1
",3.0795,0.8103542985269999,2.571788097080029
"FC(F)n1ccc(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1
",4.4385,0.489220229563,2.824229512133879
"Cc1ccc(C(=O)NCCCn2ncc3ccccc32)s1
",3.22632,0.7238420496340001,2.1421419810879083
"CCOC(=O)c1cnc(OCC)nc1-c1ccccc1
",2.719,0.7793249415610001,2.0250785484278744
"CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(c3cc[nH+]cc3)CC1)C2=O
",2.1071,0.792374884257,3.820938911765163
"COCC[NH+]1CCC[C@@]2(CC[NH+](C/C(C)=C/c3ccccc3)C2)C1
",0.69,0.7992304629629999,5.821907950814028
"CON(C)C(=O)C[NH+]1CCCCC[C@H]1C[C@H](O)c1ccccc1
",0.9574,0.778649941487,4.400062601203083
"CC(C)OCCNC(=O)c1cc(N2CCSCC2)nc2ccccc12
",2.9428,0.7965510314059999,2.3661050823304883
"Cc1c(C[C@@H](C#N)C(N)=O)cnn1C
",-0.1039,0.747374314072,3.341578667006507
"N#C/C(=C\c1ccc(OC(F)(F)F)cc1)c1nnc2n1CCCCC2
",3.96728,0.7604172780600001,2.640219816891703
"Cc1ccc(CNC(=O)C(=O)NCC[C@@H](O)C2CC2)cc1
",0.8884200000000001,0.691229479095,2.512957566683093
"[NH3+]CC[C@@H](O)c1c[nH]c2cc(Cl)ccc12
",1.4867,0.735371073872,3.4811504754375613
"O=C([O-])c1nn(Cc2ccc(O)cc2)c2ccccc12
",1.1537,0.781626126428,2.355875309561478
"Fc1cc(CSCc2nc(-c3ccco3)no2)c2ncccc2c1
",4.4503,0.511135252765,2.5813686653117944
"CC(C)CO[C@@H]1CCN(C(=O)c2ccc(-n3ccnn3)cc2)C1
",2.1544,0.8512077685289999,2.8420519348022855
"CC1(C)CN(C(=O)c2ccccc2-c2ccccc2C#N)CC[S@]1=O
",3.20838,0.8210837019689999,3.1933611202828143
"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCC[C@H]1C(=O)[O-]
",3.219,0.804037273193,3.369878985965133
"CC[C@H](C)NC(=O)CN1CCN(c2ccc(OC)cc2)C1=O
",1.8519,0.878005186959,2.4837421910317143
"COC(=O)C1(NC(=O)C2C[C@H](C)O[C@H](C)C2)CCCC1
",1.7919999999999998,0.8077793412890001,3.5845826365308535
"C[C@@H](CCO)N(Cc1ccccc1)c1ncc([N+](=O)[O-])c(N)n1
",1.7445,0.593904608423,3.1466043823547323
"Fc1ccc(CN2CCNc3ccccc32)cc1
",3.2578,0.855011224733,1.9092340036406819
"C=C(C)[C@H]([NH3+])CS[C@@H](C)CC
",1.7047,0.636263288465,4.73371932634863
"CNC(=O)CSc1cc(N)ccc1Cl
",1.7603,0.619281523249,2.155274107959345
"CCN(Cc1ccoc1)S(=O)(=O)c1c(C)c(C)cc(C)c1C
",3.72408,0.819073723176,2.5239804627930145
"CC1(C)C[C@H]([NH2+]Cc2ccc(F)c(CO)c2)c2ccccc2O1
",2.6838,0.907041253114,3.7023900628281035
"Cc1ccccc1-n1nc2c(c1NC(=O)c1ccccc1I)CSC2
",4.78442,0.546228265886,2.4596935438689496
"CC(=O)N1CCCC[C@@H]1c1ncc2c(n1)CCN(C(=O)[C@@H](C)n1nccc1C)C2
",2.20092,0.7964216671950001,3.6048829064801584
"Nc1ccc(F)c(S(=O)(=O)NC[C@@H]2CCCO2)c1
",0.8652,0.8104646477099999,2.6315151122958884
"CCN1C(=O)C(=CNNC(=O)c2ccncc2)C(=O)N(CC)C1=S
",0.1954,0.350449305657,2.5990565802137944
"CC(C)(C)c1ccc(NC(=O)C(Cl)Cl)c(Br)c1
",4.4888,0.756321959651,2.2173382601622347
"c1nnc(C2CC2)n1CC[NH2+]C(C1CC1)C1CC1
",0.9075,0.789957214777,3.858581036851645
"O=C(NCc1ccccc1Cl)c1ccc(-c2noc(C3CC3)n2)cc1
",4.1974,0.716643225224,1.9553031592535657
"CC[C@H](NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(C)cc1
",3.37802,0.850225700441,2.543150855601313
"CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(N)=O
",1.012,0.819686601022,2.847275054005076
"O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(Cl)c(Cl)c1
",5.5259,0.438932799054,2.254600444070947
"COc1cccc([C@H]2C(C#N)=C(N)OC3=c4ccccc4=[NH+]C(=O)[C@H]32)c1OC
",-0.82352,0.7582806934530001,4.192192962589985
"Cc1csc(C2(NCC(=O)N(CCC#N)c3ccccc3)CCCC2)n1
",3.7573,0.784211982673,2.7823593356175067
"C=C(Cl)COc1ccc(C(=O)/C=C/c2ccc(C(=O)NC)cc2)cc1
",4.0736,0.579037798318,2.129240686726094
"COc1cc([C@H](C)NC(=O)Nc2c[nH]nc2-c2ccccn2)ccc1F
",3.5021,0.638334387039,3.0321202942707526
"COc1cc(NC(=O)c2cccc(OC(C)C)c2)ccc1-c1ccc(CO)o1
",4.487,0.602901178059,2.1293740490443565
"CC(C)c1nc([C@H]2CCCN2C(=O)[C@H]2CC(=O)N(CC3CC3)C2)no1
",2.115,0.818894356496,3.415391874579692
"C[C@@H](Cc1cccs1)N(C)C(=[NH2+])NC(C)(C)C
",1.1141,0.634810578115,3.6443942681445303
"Cc1ccc(-c2nc(COC(=O)c3cccc(Cl)c3N)no2)cc1
",3.63762,0.5591130357140001,2.160968776840699
"C=CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(C)cc1
",3.22382,0.475840985356,2.3291297580418178
"CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccc(C)cc2[nH]1
",4.09552,0.684230674329,2.5715940688893117
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
",2.82222,0.778477848184,2.480166044545916
"CCOC(=O)[C@@H]1CC[C@H](NC(=O)Nc2c(C)nn(CC)c2C)C1
",2.37314,0.8156291032449999,3.0471384333549043
"Cc1nn(C)cc1CN1CC[C@H]2[C@H](CCC[NH+]2C)C1
",0.22752,0.846493706757,4.6084986751068255
"Cc1cc(NCc2cn(C)nc2-c2cccnc2)ccc1F
",3.54172,0.7815873039839999,2.232428851692253
"CC(=O)Nc1cnc(N(C)CCc2cn[nH]c2)c(C(=O)[O-])c1
",-0.1945,0.788906516728,3.0656022979181565
"COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12
",4.283,0.272117242215,2.2146692367182226
"CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
",4.2543,0.541572065343,2.348277769963877
"CC(C)(Cn1cc(Br)cn1)C(=O)[O-]
",0.4217,0.792734209585,3.316579569013351
"CCOC(=O)c1ccc(Nc2nc(-c3ccccc3)no2)cc1
",3.6569,0.705457969014,1.9318015410564973
"CC(C)c1cc(CNC(=O)[C@H]2CCS(=O)(=O)C2)on1
",0.8489,0.899857667186,3.0454854463965395
"CNC(=O)c1cccc(NCc2cn(C)nc2-c2ccccc2)c1
",3.0588,0.750587380424,2.0164682554950346
"Cc1nn(CC[C@H]2CCC[C@@]2(CO)[NH2+]C2CC2)c(C)c1Br
",1.90954,0.822231073975,4.570880211847722
"Cc1csc(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)n1
",4.00422,0.736782244709,2.774652358425861
"C[C@@H](O)c1ccn(CCc2cccs2)c1
",2.8456,0.837427664428,3.1116222362349037
"CC(C)n1c(CCNC(=O)[C@@H]2CN(C)CCO2)n[nH]c1=S
",0.51089,0.790423649956,3.3549923146937024
"N#Cc1ccc(N2CCC(C(=O)NNC(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)nc1
",3.24108,0.425641904101,2.4935733731995646
"COCCOC(=O)c1ccc(CS(C)(=O)=O)cc1
",1.0344,0.579162918561,1.8469799471850088
"CCC(=O)Nc1ccc2c(c1)c(=O)n(-c1ccccc1)n2CC(=O)Nc1ccccc1C
",4.08782,0.467059169158,2.27342294273406
"O=C(Cn1c(NCCO)nc2ccccc21)c1ccc(Br)cc1
",3.0859,0.643142452196,2.1208397729738326
"O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCNc1cccc2ccccc12
",5.1439,0.426143823121,3.77914487472362
"c1csc(-c2ncc(C[NH+]3CCC(c4c[nH]c5ncccc45)CC3)s2)c1
",3.7104,0.550159529397,3.696882743901529
"C=C(C)CSc1ncnc2c1oc1nc(C)cc(C)c12
",4.05604,0.397422794983,2.906771564622208
"C/C=C/C(=O)N1C[C@@H](C)[C@H](C(=O)OC)C1
",0.83,0.509802074383,3.389272933031142
"CC[NH2+][C@@H](c1ccccc1Cl)C(OC)OC
",1.5833,0.7785492831209999,3.834593154659301
"C[NH+](CC(=O)N1CCC[C@@H]1c1cccs1)C1CCS(=O)CC1
",0.8374,0.8956586837530001,4.5115242153700255
"CN(CCC#N)C(=O)c1cc(C#N)cs1
",1.60546,0.7818394064390001,2.7861706422560744
"O=C(/C=C/c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
",3.1812,0.538817084768,2.319594472833165
"Cc1ccc(-c2csc(NC(=O)CCN3C(=O)COc4ccccc43)n2)cc1
",3.87272,0.691228190064,2.160375066030184
"COc1cccc(-c2noc([C@@H](C)NC(=O)N[C@@H]3CCCC3(C)C)n2)c1
",3.6841,0.827558470692,3.2604572330902526
"COc1cccc(-c2cc(C(=O)NCC#CCOc3cccc4cccnc34)[nH]n2)c1
",3.4457,0.463747385537,2.5764397982769527
"O=C([O-])CSc1nnc(-c2cccc(C(F)(F)F)c2F)o1
",1.7365,0.635074401797,2.914003134602209
"CN(C(=O)NC[C@@H](c1cccs1)[NH+](C)C)C1CCOCC1
",0.7541,0.857073379782,3.9386533406344486
"C[NH+](C)CCNC(=O)CC1CCN(C(=O)[C@@H]2C=c3ccccc3=[NH+]2)CC1
",-3.5611,0.498801670422,4.469317383667843
"NC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
",0.8909999999999999,0.748045659941,3.6204999664906303
"CCOC(=O)[C@H](C)CNC(=O)C(=O)Nc1ccc(F)c(F)c1
",1.2187,0.639647920388,2.5250827514437937
"CC(C)C[C@@H](C[NH3+])CN(C)Cc1csc(Br)c1
",2.8466,0.816846207591,3.7786342012548975
"CC(C)[C@@H]1C[C@@](O)(Cc2cccc(O)c2)CCO1
",2.5008,0.865240897852,3.2731891632960632
"C[C@](O)(CNC(=O)c1cc(F)cc(F)c1)c1ccc(F)cc1
",2.7414,0.907446246283,2.5607979665676552
"CC(=O)c1cccc(NC(=O)C[C@H](C)n2cncn2)c1
",2.0705,0.848898313847,2.6467798553217854
"O=c1ccccn1Cc1ccc(/C([O-])=N/S(=O)(=O)c2cccnc2)o1
",0.3804,0.491141761468,2.9856599035655917
"Cc1ccc([N+](=O)[O-])c(NCc2nc(C)c(C)s2)c1
",3.58866,0.667668800852,2.3130063399742227
"O=C(NCCCn1cccn1)[C@H]1CCCCN1C(=O)c1ccccc1
",2.0843,0.822375103152,2.489373695926348
"C[C@@H](CNc1ncccc1C#N)Oc1ccccc1
",2.83268,0.883607928557,2.5393240424159043
"O=C([C@H]1SCCc2ccccc21)N1CCCN(c2nccs2)CC1
",3.2124,0.8124005834360001,3.0911904794597564
"O=C1OC(c2cccs2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
",4.291,0.348475850989,2.6627027616532573
"C[C@H](Cc1ccc(N)cc1)C(=O)[O-]
",0.1973,0.688921249761,2.9319485352138996
"CCc1nc2n(n1)CCC[C@@H]2NCc1cc(Cl)cc(Cl)c1
",3.772,0.902767136731,3.1352882298130678
"C[C@H](C[C@@H]1CCC[NH2+]1)[NH2+]C1CCC(O)CC1
",-0.6423,0.61396215404,5.757185597267865
"COc1ccccc1CN(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C1CC1
",2.0298,0.679748321189,2.2546097675060377
"C[C@H]1CCC[C@H](C)N1C(=O)CSc1n[nH]c(N)n1
",1.2685,0.816109647786,3.3101528556037554
"COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCSC)c2)c1
",3.5646,0.643567365099,2.173565429026045
"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(Cl)c1
",4.2199,0.632627685086,1.9906032965470344
"O=C(NC[C@H]1CN2CCCC[C@H]2CO1)NC[C@@H]1C[NH+]2CCN1CC2
",-1.8784,0.5965424249669999,5.4005853851913885
"[NH3+]C[C@@]1(CO)CCCc2ccccc21
",0.4949,0.718086094338,3.539980579688419
"CCN(CC)C(=O)Cn1c(CNC(=O)c2cccnc2)nc2ccccc21
",2.2297,0.697996325493,2.1701956921077503
"COc1ccc(NC(=O)c2cc(C)cc(C)c2O)c(OC)c1
",3.27854,0.893806802762,1.8367341264175248
"C[C@H]([NH2+]Cc1ccc(N2CCC(CO)CC2)cc1)c1ccc(F)cn1
",2.254,0.846989221736,3.4890023840190785
"BrCc1ccnc(-n2cccn2)c1
",2.1622,0.752848479509,2.4216454180250206
"CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc4nccnc4c3)sc2c1
",5.0439,0.378116381036,2.427537346882195
"CCC[C@@]1(C(=O)N2CC[C@H](C(=O)[O-])[C@@H]2C)CC[NH2+]C1
",-1.2731,0.728682699751,5.2972950261916365
"CCOC[C@H]1CCCN(C(=O)c2cc(C)nn2CC)C1
",2.10012,0.8323665707819999,2.7946369981789285
"Cc1ccc(C[NH+](Cc2c[nH]nc2-c2cccnc2)C2CC2)cc1C
",2.83604,0.72346076353,4.033006230172924
"CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2)C1=O
",2.8924,0.746193669042,2.644764169622917
"CC(C)(C)OC(=O)NCCCNc1ncnc2[nH]cnc12
",1.6796,0.730006252003,2.5878796047867976
"CCc1cc(Nc2cccc(C(=O)[O-])c2)nc(C(C)C)n1
",2.2695,0.912748690571,2.7200950793181113
"CCN(Cc1cccc(C)n1)CC1([NH3+])CCCCC1
",2.15672,0.8864582916079999,3.1694643281399024
"Clc1ccccc1C=NNc1ncc(-c2ccc3c(c2)OCCCO3)s1
",5.0708,0.48246063554,2.492342975977147
"O=C(Nc1ccc(-c2ccno2)cc1)c1cc(C2CC2)nc2onc(C3CC3)c12
",4.8849,0.50230029468,2.7269852511915555
"COc1cccc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)c1
",1.8436,0.728281719489,2.890601093186623
"O=C1NC(=O)C2(CCN(C(=O)Cc3ccc(F)c(Br)c3)CC2)N1
",1.3313,0.764137881039,2.953498132354732
"Nc1nc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
",1.6763,0.792972130958,3.2723842445791016
"CCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12
",2.8713,0.7343197459990001,2.3357206536910318
"O=S(=O)(c1cccnc1)N1CC(c2nc(-c3ccncc3)no2)C1
",1.3147,0.711469106364,2.375647519709082
"O=C(NCCc1nc2ccccc2s1)c1ccc(N2CCOCC2)cc1
",3.1054,0.7433009287190001,2.0118688501030224
"CC(C)(C)OC(=O)NC[C@H]1CCCN1c1ccc2cc(C#N)ccc2n1
",3.5999800000000004,0.890045495912,2.8744954687075697
"Cc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)OCC[NH+]1Cc1ccccc1
",1.98752,0.792023523312,3.814275551092132
"CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C1=O
",4.8333,0.6335492438889999,2.273042884528291
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)c2snnc2C)cc1
",2.51824,0.7917046423909999,2.8332401663606177
"CC(C)C1=NN2C(=N)/C(=C/c3cn(Cc4ccccc4[N+](=O)[O-])c4ccccc34)C(=O)N=C2S1
",4.87297,0.308858196097,2.927247438576863
"Cc1cccc2[nH]c([C@H]3CCCN(C(=O)c4ccc5occc5c4)C3)nc12
",4.63732,0.542031617382,2.8575902791059686
"CC(C)c1nnnn1CC(=O)N1CC[C@@H](C)[C@@H](O)C1
",0.0258,0.85827173185,3.3188310358582522
"N#CCCSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3
",3.13148,0.458693371838,3.1096699408434425
"C[C@@](O)(Cc1ccccc1)c1nc2ccccc2[nH]1
",3.0131,0.744441098389,2.5604608256326866
"CCCCNC(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1
",1.0324,0.568407855467,2.439818519217594
"CCC[C@H]1CN(C(=O)C(=O)c2c(C)nn(C)c2C)CCO1
",1.24714,0.6261438312340001,3.0085653148333087
"COc1cccc(NC(=O)C(=O)N2CCN(Cc3cc(C)no3)CC2)c1
",1.27452,0.838109825127,2.204677514411685
"CCN(Cc1cnc(N2CCOCC2)nc1)[C@@H](C)c1ccc(F)cc1
",3.0354,0.7966646187540001,2.7778889224806167
"Cc1cc(C)nc(NNC(=O)c2csc3c2CCCC3)n1
",2.79064,0.8504059402949999,2.523585928124477
"CC(C)(C)c1csc(C[C@@](C)(O)CC[NH3+])n1
",1.3661,0.847764677411,4.05750319461934
"CC(C)n1cc([C@H](C)[NH2+][C@@H](C)[C@H](O)Cc2ccccc2)cn1
",2.0805,0.8260821940530001,4.073394820589157
"CO[C@@H]1CCC[C@@H](OC(=O)c2cccc3cc[nH]c23)C1
",3.2823,0.858266447695,3.1450473470191938
"CCc1nnnn1-c1ccccc1NC(=O)COc1ccc(Cl)cc1
",2.8956,0.727133289702,2.051978159253565
"CCOCCNC(=O)COc1ccc(F)c(F)c1
",1.4963,0.76205131113,1.853449887530376
"COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3cc4ccccc4n3C)C2)CC1
",2.1966,0.688076354837,3.6740007934641783
"CC(=O)Nc1cccc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1
",4.1495,0.641932644766,2.1591222476811627
"c1ccc(Cn2ccc(C[NH+]3CCC[C@H](c4cn[nH]c4)C3)c2)cc1
",2.222,0.744867867929,4.333350695140322
"N#Cc1nccn1Cc1coc(-c2ccc(Br)cc2)n1
",3.22058,0.728416520598,2.6584473603781738
"CC(C)(O)CNC(=O)/C=C/c1sc2ccccc2c1Cl
",3.455,0.831724317585,2.5296970541326966
"Cc1ccc([C@H](C)NC(=O)[C@H]2CC[C@H](C[NH3+])O2)o1
",0.55472,0.8382744626,4.091417567830631
"CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(C)=O)c3)nc2c1
",4.8412,0.6177165615110001,2.749276922869848
"O=C(NCCC(=O)N1CCCC1)c1nn(-c2ccccc2F)cc1O
",1.4593,0.866556226195,2.2672668374767504
"CN(C[C@@H]1CCCC[NH2+]1)c1nc2ccccc2s1
",1.8484,0.921481931618,3.8383739395818095
"Cc1cc(Nc2ccc(C(=O)[O-])cc2)nc(C(C)C)n1
",2.01552,0.923688349328,2.5677513198669626
"C[C@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(I)cc1
",1.547,0.767692449957,4.869246664024642
"C=CCc1cc(C(=O)N[C@@H](C)c2ncc(C)o2)cc(OC)c1OC
",3.21972,0.776989981706,3.052903707077208
"O=C([O-])Cn1cc(NC(=O)N2CC[NH+]3CCC[C@@H]3C2)cn1
",-2.4722,0.682375424643,4.941019973120931
"O=C(NCCCn1cc[nH+]c1)N[C@@H]1CCC[C@H](C2CC2)C1
",1.9603,0.777666474906,4.087238245504287
"CNS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1OC
",1.1263,0.840530159701,1.998606333227109
"Cn1cc(/C=C/C(=O)c2cc3ccccc3o2)c(C(C)(C)C)n1
",4.3599,0.510863422722,2.629041215281525
"C[C@H]1CCCC[C@H]1N(C)C(=O)Cn1nc(C(F)(F)F)c2cnccc21
",3.4872,0.829047987756,3.4699154483971792
"C[C@H](CCO)CNc1ncnc2cccc(F)c12
",2.1993,0.855016068074,2.800466913200866
"O=C(/C=C/c1ccsc1)c1sccc1Br
",4.4682,0.577359228423,2.664150292328067
"CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1
",1.70402,0.693895949791,2.377090390153791
"N#C[C@@H]1C(=O)Nc2nc(NCc3ccco3)[nH]c(=O)c2[C@H]1c1ccc2c(c1)OCCO2
",1.96998,0.585725580781,3.774054671675777
"CCOC[C@H]1CCCN(C(=O)/C(=C/c2ccc(F)cc2)n2nnnc2C)C1
",2.3938200000000003,0.727499261189,3.1758833784117253
"CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c1CC[NH+](C)C2
",1.4265,0.5961410987129999,3.849455090394576
"COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccccc1C
",4.01512,0.482291101475,1.940303834012184
"C[S@](=O)c1ccc(C(=O)Nc2ccc3oc(=O)[nH]c3c2)cc1
",2.1108,0.7768671729629999,2.778781763093708
"COc1ccc(N2CCN(C(=O)Nc3cccnc3C)CC2)cc1
",2.75272,0.93704336783,1.9392849779030639
"Cc1occc1C(=O)N[C@@H](C)c1noc(-c2ccc(Cl)cc2)n1
",3.78242,0.7628286050319999,2.7580781101653797
"CC(C)[C@@H](O)C(=O)N1CCc2nnc(CCc3ccccc3)n2CC1
",1.4649,0.901928122807,2.8234635161967585
"O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N[C@H]1CCCC[C@@H]1C(F)(F)F
",3.7578,0.757102667745,3.3508435344601164
"Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)c3ncoc3C)c2)s1
",3.44334,0.690813401141,3.0022541833581
"COCCOCCN1CC[C@H]([NH3+])[C@@H](C)[C@@H]1C
",-0.0098,0.6731431541859999,4.2416109108933435
"O=C(NCCc1c[nH]c2ccc(F)cc12)N[C@H]1CCc2c(O)cccc21
",3.5418,0.565280046531,2.816349791152252
"COc1cccc(-c2nnn(CC(=O)N3CCNC3=O)n2)c1
",-0.0995,0.871889036982,2.376758522021923
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",2.1932,0.636027387195,3.2527781938176425
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccc(Cl)cc1
",-0.5403,0.655691475007,3.3137457998947024
"C[C@@](NC(=O)CCOC1CC[NH2+]CC1)(C(=O)[O-])C(F)(F)F
",-1.694,0.648815302196,4.720876086955924
"Cc1cc(C)c(C#N)c(NC[C@H](C)[NH+]2CCC[C@H](C)C2)n1
",1.6853200000000002,0.892950969185,4.69486169861041
"CCOCCN(C)C(=O)c1ccc(OC)c(-n2c(C)ccc2C)c1
",3.21124,0.721183185208,2.2798251116823263
"CN(C)C(=O)c1cccc(S(=O)(=O)N(C)c2cccnc2N(C)C)c1
",1.6745,0.8155592362549999,2.3904551397357707
"COCC(=O)Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccccc12
",2.9757,0.673330606172,2.1108215128442933
"COc1ccc(N2C[C@@H](NC(=O)NCc3ccccc3OC)CC2=O)cc1
",2.3085,0.82018144763,2.439974687103033
"Cc1noc(C)c1[C@H](C)C(=O)OC1CCC1
",2.49064,0.7378490353730001,2.96771773589202
"C[NH2+][C@]1(C(N)=O)CCC[C@@H](OCCCOC)C1
",-0.6006,0.612444356049,4.3316698248730185
"COCCN(C1CC1)S(=O)(=O)c1ccc(CO)cc1F
",1.1175,0.8300826448849999,2.3344081030837462
"Cn1cc[nH+]c1[C@H](Nc1cccc(F)c1C#N)c1ccc(F)cc1
",3.19058,0.788997914461,3.692494698438789
"COc1ccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)c(Cl)c1
",3.4277,0.870362883156,4.077870050820666
"O=C(Nc1nncs1)c1ncccc1OCC(F)(F)F
",2.1265,0.939502093252,2.534896015171657
"N#Cc1cccnc1N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1
",1.3309799999999998,0.707522635592,2.4911375497562425
"O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)c1cc2cccn2cn1
",2.3868,0.499714099491,2.8173473833778284
"Cc1nnccc1C(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
",2.01132,0.924022484417,3.354217519893368
"CC(C)CCc1nc(C[NH2+]C2(c3ccc(F)cc3)CCOCC2)cs1
",3.6401,0.794249059825,3.431945466945873
"CCCc1cc(=O)[nH]c(N2CCC(C)CC2)n1
",1.9587,0.875741974912,2.609108889532864
"CC/[NH+]=C(/NCCO)NCc1ccc2c(c1)OCCO2
",-1.4142,0.416403489851,3.1551112861076174
"O=C(c1ncn(-c2ccccc2)n1)N(CC(F)(F)F)c1ccccn1
",2.8714,0.722395311595,2.587768245927455
"CC(C)c1nc2cc(NC(=O)C(=O)NC[C@H]3CCC[C@H](C)C3)ccc2o1
",3.8322,0.789161499394,3.144341110856322
"Nc1[nH][nH+]c2cccc(N3CCOCC3)c12
",0.4008,0.74497835714,3.5270990481797564
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccccc1OCCC(N)=O
",1.3043,0.835978317614,3.0254545363543093
"CC1(C)C(Cn2nnnc2-c2ccc(Br)c(N)c2)C1(C)C
",3.367,0.845611234953,2.9245730160365646
"Cc1c(C(=O)NO[C@H]2CCCCO2)cnn1-c1ccncc1
",1.7637200000000002,0.877199935307,3.00099445695227
"CC(=O)N1CCCN(C(=O)Cc2csc(C(C)C)n2)CC1
",1.8898,0.861906114802,2.2487887132703666
"COc1cc(CNc2ccc(N3CCCC3=O)cn2)ccc1F
",2.9682,0.912543078443,2.1704090037430657
"CN(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)cc1
",5.0576,0.485558975924,3.3748261346052586
"O=C(NCCCN1CCOCC1)c1ccc2nc3[nH]c4ccccc4c3nc2c1
",2.7164,0.510565490041,2.329592470716216
"CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C[C@@H]2[C@H]2CO[C@@H]1O2
",1.1098,0.7205127518150001,5.757136560756918
"O=C([O-])[C@H]1CC(=O)N(CCC2=c3ccccc3=[NH+]C2)C1
",-3.4604,0.630228788518,4.410688501938328
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Br
",3.0769,0.865047827545,2.9737178438931924
"CCc1cc(CNC(=O)c2cnc(C)c(Cl)c2Br)on1
",3.28632,0.894923581231,2.7543420890977317
"CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O
",5.00162,0.474428920701,2.9430371341875934
"Cc1cccc(-n2c(SCC(N)=O)nc3sc(C)c(C)c3c2=O)c1C
",3.25828,0.553175971859,2.3403772542761896
"O=C(Nc1cc(F)ccc1F)c1cnccn1
",2.0071,0.8700819731270001,1.901077158763634
"Clc1ccc(CNc2ccc(-c3nnco3)cc2)o1
",3.5951,0.768360916669,2.4259593830849564
"Cc1cc(C(=O)N2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)n(C)n1
",2.93304,0.774697948235,2.902435347182676
"Cc1cc(C)c2c(N[C@H]3COC4(CC[NH2+]CC4)C3)ncnc2n1
",0.93844,0.8752712894689999,4.786058429163871
"CCn1ccnc1C[NH+]1CCC[C@H](CCc2ccccc2F)C1
",2.4698,0.8682627373280001,4.146777468946179
"CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(N)=O)c2=O)CC1
",1.041,0.7556491780060001,2.590678273933392
"C[C@@H](C(=O)N(C)CC(=O)NCc1ccccc1-n1ccnc1)n1cccn1
",1.4046,0.692181076848,2.9912404213687687
"CC(=O)N(C)[C@H](c1ccc2c(c1)OCO2)c1nnnn1-c1ccc(C)cc1
",2.26712,0.706816700255,2.957004457332806
"CC(C)(C)OC(=O)c1ccc(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1
",3.1852,0.8422577386110001,3.3778589617257677
"COc1ccccc1NC(=O)C[C@@H](O)c1ccc(Cl)cc1
",3.4108,0.87176025404,2.177054122903028
"COCCC1(CNC(=O)NC2(C)Cc3ccccc3C2)CCCC1
",3.44,0.821734891327,2.8482869845920256
"CCc1cc(=O)oc2c(C)c3c(cc12)C[NH+](C1CC(C)(C)[NH2+]C(C)(C)C1)CO3
",1.68162,0.778643279224,4.877620705492111
"Cc1cc(C(=O)N(C)[C@@H]2CCCc3ccccc32)c(C)n1-c1cccnc1
",4.63874,0.6529701772290001,2.825991070719418
"O=C(CCc1ccccc1O)N/N=C/c1cc(Br)cc(Br)c1O
",3.7057,0.474603303453,2.36027222489691
"CCc1cnc(CCNC(=O)N2CCC[C@@H]2c2ccccc2)s1
",3.7947,0.879368784576,2.7460568507818266
"CCN(C)c1ccc(C(F)(F)F)cc1C#N
",3.03318,0.768852770141,2.3716990247988825
"CC[NH+](CCc1cccs1)CC(=O)Nc1c(F)cccc1F
",2.1123,0.8062993986589999,3.6898162544088446
"Cc1cc(C)cc(OCCn2c([C@H](C)NC(=O)[C@H]3CCCO3)nc3ccccc32)c1
",4.0883400000000005,0.616839674542,3.060392728897438
"CC(C)(C)N(CC(=O)[O-])C(=O)Cc1ccccc1[N+](=O)[O-]
",0.5143,0.592620272678,2.7556405435090934
"O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC1CC1
",2.7,0.688357293581,2.057425103405304
"CCNC(=O)C[NH2+][C@@H](C)[C@@H](C)C(=O)[O-]
",-2.5396,0.52516109524,4.912713861457823
"COc1cc(-c2[nH+]c3cc(C)ccn3c2Nc2ccccc2)ccc1O
",4.18662,0.559614587563,3.0634731817713527
"CC1=C(C)C[C@@H](C(=O)N[C@H](C)C(C)(C)C)[C@@H](C(=O)[O-])C1
",1.6497,0.805866455211,4.074140036777666
"CCC[NH2+]C[C@@H]1CCCO[C@H]1c1ccc2c(c1)CCO2
",2.0626,0.8393045877580001,4.128926189801192
"CN1C(=O)CCc2cc(C(=O)OCc3nc(C4CC4)cs3)ccc21
",3.2865,0.786550112062,2.510443663718526
"COc1ccccc1N1CCN(C(=O)COCC(=O)[O-])CC1
",-0.8897,0.7106793547679999,2.3524015209584697
"O=C(N[C@H]1CCOC1)c1cccc(S(=O)(=O)NCC2=CCCCC2)c1
",1.984,0.760196771424,2.9141254609421563
"C[C@H]1CCC[C@@H](C)C1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",3.6188,0.872051808145,3.0585808367818315
"O=C1CCCc2[nH]c(=O)c(C(=O)NCCc3cccc(Cl)c3Cl)cc21
",3.1732,0.844398579744,2.3978105768359828
"CC(C)(C)OC(=O)Nc1cccc(C[NH+]2CCCC[C@H]2C(N)=O)c1
",1.4563,0.786807913556,4.046531464371089
"Cc1ccccc1-c1noc(CCC(=O)NCc2ccc(F)cc2)n1
",3.43312,0.731435801918,1.932183928484335
"O=[N+]([O-])c1ccc(SC[C@H](O)CO)c(F)c1
",1.1792,0.469211819374,2.82258750333388
"O=C1C([O-])=C(c2ccc(Cl)cc2)C(=O)c2ccccc21
",2.4906,0.8069647784589999,2.348712223962867
"Cc1cccc(COc2cccc(N)c2C)c1
",3.46464,0.797251285012,1.7352463895328647
"C[C@@H](SCCOc1cccc(F)c1)C(=O)N1CCCCC1
",3.3387,0.740894597404,2.538424383659221
"COc1ccc2c(c1)S[C@H](c1ccccc1F)CCN2CC1N=CC=N1
",4.3591,0.769740951718,3.6321044227311976
"Cc1ccc(CNc2ncccc2[N+](=O)[O-])c(O[C@H]2CCOC2)c1
",3.07802,0.639402343276,2.8601238347755977
"CC(C)Oc1ncnc(N2CCCOCC2)c1N
",1.0727,0.878819895279,2.4669339780281145
"Cn1c(N2CCCC[C@@H]2CCc2ccccc2)c(C#N)c(=O)n(C)c1=O
",1.94738,0.847897071733,2.904420231615898
"COc1cc(C(C)=O)ccc1OCc1cccc2cccnc12
",4.025,0.643896963622,1.8718985142325744
"CCC[C@@H](C[NH3+])N1CCN(C(=O)N(C)CC)CC1
",0.0863,0.7790952696279999,3.513126346204837
"Cc1cccc(C)c1NC(=O)CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12
",4.46834,0.405863896638,2.2709793248135193
"CCCN(C)c1ncnc2c1oc1ccccc12
",3.2222,0.694796523415,2.3705618756960565
"CCOc1ccc(N2C(=O)[C@H](Cc3ccccc3F)S/C2=C(\C#N)C(=O)Nc2ccccc2)cc1
",5.28938,0.34905628108000003,2.9042217490933013
"O=C(CSCCN1CCOCC1)Nc1ccc(Cl)cc1Cl
",2.9973,0.7937887831630001,2.0685828512013997
"N#C/C(=C\c1ccncc1)C(=O)Nc1cccc2ccccc12
",3.78048,0.573297290282,2.0762127924916283
"CCCCOc1ccc2nc(NC(=O)c3ccc(OC)cc3)sc2c1
",4.7361,0.593977768482,1.8380185438689496
"CNC(=O)CCc1cc(C)nc(C2CCN(Cc3[nH]cc[nH+]3)CC2)c1
",1.5904200000000002,0.844471184041,3.474330082330489
"CCc1cccc(C(=O)NCc2cc(=O)[nH]c3ccccc23)c1O
",2.7261,0.68714473969,2.120578731591827
"CCN(CC(C)(C)C[NH3+])c1nc2c(cc1C(N)=O)CCC2
",0.7636,0.824632141393,3.358858195330954
"O=[N+]([O-])c1ccc(-c2ccc(CO)cc2)cc1
",2.7541,0.646218643667,1.586426197225169
"CCOC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
",3.172,0.880578841038,2.1749757904153584
"Cc1cc(N2CCN(C(=O)c3cc(C)oc3C)CC2)cc(C)[nH+]1
",2.28978,0.8559237077099999,3.1245842441276794
"O=C(Nc1ccccc1Cl)NC1(C(F)(F)F)Oc2ccccc2O1
",4.149,0.8148928797820001,2.4273489922793416
"O=C(c1cnc2ccc(Cl)cc2c1Nc1ccc(F)c(Cl)c1)N1CCSCC1
",5.6133,0.565592163322,2.4140956215857394
"CC1(C)C(CNC(=O)C2(C(N)=S)CCCCCC2)C1(C)C
",3.4115,0.60533988204,2.9351219421104915
"Cc1ccccc1[C@H](C)NC(=O)C(=O)Nc1nnc(CC(C)C)s1
",2.86092,0.8094174610770001,2.7263002105737133
"Cc1ccccc1[C@@H]1C(=O)NC(=O)C[C@]1(C)CCC(C)C
",3.56762,0.8396467919089999,3.3868544265622282
"C#CCN(Cc1cnc(N(C)C)s1)[C@H]1CCS(=O)(=O)C1
",0.8314,0.76586340861,3.5683511740031038
"Cn1c(SCC2=NC(=O)[C@@H]3SC(c4ccc(Cl)cc4)=CC3=N2)nnc1C1CC1
",3.9742,0.648760499992,3.7808477309666366
"CC(C)(C)c1cc(NC(=O)NCCc2ccccn2)n(C(C)(C)C)n1
",3.6948,0.864476110398,2.4469234081223448
"Cc1csc(CNC(=O)c2ccc3c(c2)OCO3)n1
",2.11022,0.936067842404,2.0854987337343065
"CC[C@](C)([NH3+])C(=O)NC1CCN(C(C)=O)CC1
",-0.4759,0.728600849814,3.3794065758368377
"Cc1ccsc1/C=C/C(=O)NNC(=O)c1ccco1
",2.12392,0.668573468763,2.4526104819860564
"CCCNC(=O)c1cccc(CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)c1
",3.3963,0.7138888814640001,4.142423126571798
"OC1CC[NH+](C[C@@H](O)COc2c(Cl)cccc2Cl)CC1
",0.7727,0.7634503099909999,4.11286502015695
"CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)no2)sc2c(OC)ccc(OC)c21
",2.32062,0.580390407425,2.7077921600472785
"O=C(OCC(F)(F)F)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",2.6815,0.7376268193150001,2.314221797155969
"CC1CC[NH+](C[C@@H](O)C[NH2+]C/C=C/c2ccccc2)CC1
",-0.0611,0.6232982961729999,4.810482630821894
"CCOC(=O)c1c(C)oc2ncnc(Nc3ccc(OCC)cc3)c12
",3.85022,0.659827043866,2.2657223087660245
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NCc1cnn(C)c1
",2.0837,0.8849192697849999,2.8875454503850766
"CC(C)CO[C@@H](C)/C(N)=N/OCc1cccc(C#N)c1
",2.40818,0.470574747742,3.0950946705065983
"COc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
",3.426,0.627664596492,1.7142088908165096
"Cc1ccc2nc(NC(=O)CN3C(=O)CSc4ccccc43)sc2c1
",3.68212,0.744048148606,2.218576236176641
"CC[C@@H](C)NS(=O)(=O)/C=C/c1ccccc1Cl
",3.0286,0.8864657008169999,2.777093733027474
"O=C(c1cc(-c2ccccc2O)n[nH]1)N1CCC([C@@H](O)c2ccccn2)CC1
",2.7631,0.6442091062950001,2.9795413848127907
"COC(=O)Cc1csc(NC(=O)/C=C/c2cccc3cccnc23)n1
",3.0587,0.556534509202,2.3360108515612588
"CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12
",3.0557,0.709183459268,4.094457549756243
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cnc(C)cn1
",1.29622,0.881861692264,2.1340119755876508
"OC1C[NH+](Cc2ccnc3ccccc23)C1
",-0.0058,0.760760995105,3.3834257328734147
"O=C(OCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(N2C(=O)CCC2=O)cc1
",2.9330000000000003,0.558096678168,2.0525661615396213
"CCOc1ccc(OCC)c([C@H]2[C@@H]3CCCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1
",4.46774,0.7430166183670001,3.6546639019104687
"COCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2
",2.204,0.939940818699,2.3795858219166366
"CCOC(=O)c1ccc(N/C([O-])=C(\C#N)C(=O)c2ccc(C)c(C)c2)cc1
",2.87042,0.27616977347800004,2.5389727393847985
"CC[C@H](CO)Nc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12
",4.6031,0.491673011949,2.8406716812481303
"Cc1cnc2c(c1)nc([C@H](C)Cl)n2[C@@H](C)c1ccccc1
",4.64882,0.629945132737,3.1064686171887304
"C[C@H](C#N)CNc1cccc(F)c1C#N
",2.26896,0.8209049325319999,2.9029994167401623
"COc1cc(C(=O)N2CCC[C@](CO)(Cc3ccccc3F)C2)ccc1C
",3.6001199999999995,0.851735226689,2.6979286278990813
"O=C(COc1ccc(Cl)cc1)N1CC[NH+]=C1N1CCCCC1
",0.4835,0.8984969674619999,2.9957368187252182
"CC(=O)Nc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1
",4.4763,0.660000286404,1.8417919510021203
"C/C(=N/NC(=O)Cn1cnc2ccccc21)c1ccncc1
",1.9717,0.593427903243,2.2211115783406026
"O=C(NC1CCCCCCC1)[C@@H]1CC(=O)N(CCc2ccccc2)C1
",3.3067,0.876728052829,2.4298655821223445
"CCC[NH2+]CC[C@@H](C)[NH+]1C[C@@H](C)[C@@H](C)C1
",-0.0909,0.594456108342,6.442847683907073
"Cc1csc(CO/N=C/c2ccccc2OC(F)F)n1
",3.60362,0.589034650578,2.5662566860796967
"O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC1CCCCCC1
",2.1667,0.4922383052100001,3.0267789927954656
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",4.1815,0.7910608205840001,1.915009851071325
"Cc1nc(C(C)(C)NC(=O)CCc2cccnc2)sc1C
",3.13904,0.910500883797,2.545139376400341
"C/C(C[C@H](C[N+](=O)[O-])c1ccccc1)=N\c1ccc(S(N)(=O)=O)cc1
",2.877,0.459869440646,3.060360327162892
"C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCCC[C@@H]1c1ccccc1)CS2
",3.5843,0.7911562301739999,3.3676669933999763
"CC(=O)N(C)c1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1
",3.5124,0.8481223841140001,2.003313223570439
"C[C@H](c1ccc(OC(F)F)cc1)[NH+](C)Cc1cnn(C)c1
",1.7974,0.887400190274,4.00168153810767
"O=C([O-])[C@@H](Cc1cn2ccccc2[nH+]1)c1ccccc1F
",0.9687,0.7268321660860001,4.215761306736144
"O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.6623,0.586370657188,1.9836897270202056
"CC(C)(CCO)CNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",2.4649,0.7647390087100001,4.892265754114374
"C[C@@H]1C[C@@H](NCCOc2ncc(Cl)cc2Cl)C[NH+]1C
",1.0323,0.809342856445,4.534807480138269
"CNC(=O)Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
",2.0792,0.7797748092460001,2.311834523439858
"CCOc1ccc2[nH]c(SCc3cc(C)no3)nc2c1
",3.55032,0.710306973542,2.3847876786805617
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC1CC(C)C1
",2.1639,0.834612593917,3.769004493647259
"CC[C@@](C)([C@@H](O)c1ccc(F)c(F)c1F)N1CCOCC1
",2.6382,0.8651468471089999,3.6054463293962367
"N#CC(C#N)=CNC1(C#N)CCCCC1
",1.73354,0.6931168173639999,3.4091056462764437
"O=C(NNC(=O)c1cccs1)c1ccc(NC(=O)C2CCCCC2)cc1
",3.3417,0.707225059302,1.9418257971559691
"C[C@H](C[NH3+])Cn1cccnc1=O
",-0.8787,0.667358934022,3.893058618341183
"CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC([NH+]4CCCCC4)CC3)C2)c1
",0.3635,0.736173100019,4.15128694265576
"CN(Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1Cl
",3.4389,0.8423494270659999,1.9347521224564608
"CCCN(CC(=O)NC)C(=O)c1oncc1C
",0.58122,0.8307005648289999,2.6244134045830307
"COC(=O)C(C)(C)[C@H]1CCC[NH+](Cc2cnc(C)cn2)C1
",0.77912,0.847093407582,4.630857930680615
"COc1ccc2c(C)cc(SCC(=O)[O-])nc2c1
",1.39382,0.787426955395,2.6237612721457597
"Cc1ccc(C[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C2CC2)cc1
",2.92952,0.8379633792669999,2.8086555303605323
"O=c1cc(CO)oc([C@@H](Nc2ccccn2)c2cccc(Cl)c2)c1O
",3.0876,0.6403694759,3.128650298428612
"CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(Cl)cc2)cc1OC
",5.5991,0.353884174083,2.68875426643516
"COc1cc(C)c(C(C)C)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C
",3.98402,0.8516434380050001,2.9768094010968404
"O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1cccc(O)c1
",4.5709,0.7998787982610001,1.917681169323956
"CC(C)[NH+]1C[C@H](C)[C@@H](NS(=O)(=O)N(C)[C@@H](C)C2CC2)C1
",-0.1373,0.740390031777,5.137032546957286
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OC(F)(F)F)cc1
",2.3684,0.8513944508300001,2.260354444166504
"C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)c3cccc(C#N)c3)C[C@H]2C1=O
",-0.60522,0.710078610002,3.8708679567583815
"O=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCN(c2cccc[nH+]2)CC1
",1.2756,0.59784877696,3.0785793855135566
"CC1(C)CCCN(C(=O)c2csc(/C=C/C(=O)[O-])c2)C1
",1.7734,0.803596293692,3.191998872314514
"C/C(=N/NC(=O)c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
",4.7947,0.433637388049,2.1024748652360468
"C[NH+]1CCN([C@@H](CNC(=O)c2ccccc2)c2ccc(F)cc2)CC1
",1.1271,0.8656817776369999,3.2923946917113858
"COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(F)cc1
",2.6655,0.579836753157,2.962896522448352
"C[C@H](SCc1cc(=O)n2ccsc2n1)c1cccs1
",3.8119,0.712236324364,3.263603762695624
"COc1ccc(OC)c(S(=O)(=O)Oc2ccccc2OC)c1
",2.4801,0.7596741493179999,1.8645051982964669
"CC(C)Oc1ccc(CC(=O)N2CCc3c(cnn3-c3ccccc3)C2)cc1
",3.7869,0.661223030985,2.2504178010729188
"CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cccc(Cl)c2)NC(=S)N1
",4.4249,0.648054852451,2.6411685928102866
"O=C([O-])[C@@H]1CC[C@@]2(CCN(C(=O)OCc3ccccc3)C2)C1
",1.5653,0.857216983241,3.797739374201472
"COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)COc1ccccc1OC
",4.0912,0.432750365356,2.285834239276163
"COc1cc(C[NH+]2CCC[C@@H](Cn3ccnn3)C2)cc2c1OCCO2
",0.5529999999999999,0.874297816302,4.404982744790562
"Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2
",4.08502,0.5495794234920001,3.607526647425887
"C[C@H]1CCOCCN1C(=O)NC[C@H]1CCCC[NH+]1Cc1ccccc1
",1.4444,0.875472556417,4.305254849037489
"C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(C)(=O)=O)CC1
",0.46248,0.880009144007,2.495864821915172
"C[C@H](c1nc2ccccc2s1)N(C)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O
",4.5326,0.440859459788,2.954685941158534
"CC(C)[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccccn1
",3.1967,0.844956425745,3.124128523194619
"COC(=O)[C@H](C)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",0.3481,0.697221327573,3.047661952446016
"CCCCCCNC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
",2.0765,0.766074213186,2.7596457290891028
"CC(=O)N1CCN(C(=O)N2[C@@H](C)CCC[C@H]2C)CC1
",1.5334,0.674169392023,2.967913580236948
"COC(=O)c1ccc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc1
",2.7291,0.6772500882100001,2.564265047699108
"CCOC(=O)C(C(=O)OCC)[C@]1(O)C(=O)Nc2ccccc21
",0.5687,0.620553257725,3.0728864281061155
"N#Cc1ccc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
",3.808780000000001,0.383274740201,2.2492020347592483
"CCN1CCN(Cc2ccccc2-c2ccccc2)C(=O)C1=O
",2.5443,0.8130107365979999,1.9944076051416653
"CN(C(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",3.2955,0.699501235379,3.226625199370549
"COc1cc(NC(=O)NCCCn2c(C)nc3ccccc32)cc(OC)c1
",3.57372,0.609860033861,2.0745007870128447
"CC[C@H](C)[C@H](C(=O)NNC(=O)C(=O)NC(C)C)c1ccccc1
",1.4883,0.572964133281,2.9419684581688
"CC(C)n1ncc2c(C(=O)Nc3ccc(Cl)nn3)cc(-c3ccco3)nc21
",3.9679,0.553215931875,2.5962472405593005
"CC(C)S(=O)(=O)CC(=O)NC(c1ccccc1)c1ccccc1
",2.7154,0.880876318981,2.0343510710507573
"N#Cc1ccccc1OCCN1CC[NH+](CCCO)CC1
",-0.48002,0.739787753889,3.4933404678470485
"C[C@H]1CN(C(=O)C2CCN(C(=O)C3C[C@@H](C)O[C@H](C)C3)CC2)C[C@@H](C)O1
",2.0644,0.753954038542,3.623955264698148
"Cc1cc(C)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2c1
",3.85304,0.765030000102,2.1138176825335417
"CCOC[C@@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1
",-0.9391,0.681144908415,3.015037346220259
"CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O
",-1.1117,0.474198797732,4.682843074803998
"COCc1cc(NC(=O)N2CCC[C@H](c3cn[nH]c3)C2)ncn1
",1.7576,0.902371770042,3.235495656751976
"CC(C)C[NH+](CCC1C[C@@H]2CC[C@H](C1)[NH2+]2)C1CC1
",0.5842,0.703311836435,6.937619612738695
"Cc1ccc(C)c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)c1
",3.75504,0.756668313108,2.0442312361766426
"CCC(CC)([C@@H](O)CC1CC1)[NH+](C)C
",0.8507,0.662921618567,4.6296144258422665
"COc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccn1
",2.6605,0.777154883855,2.3055279876778267
"COC(=O)N1CCN(C(=O)C[C@@H](O)c2cc(Cl)cc(Cl)c2)CC1
",2.3275,0.898437237022,2.7123593274096773
"Cc1ccc([C@@H](CNS(=O)(=O)c2cncc(F)c2)N2CCOCC2)o1
",1.47392,0.838365596111,2.999350623455697
"CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1
",4.2284,0.652136615085,3.4507117685180377
"C[C@@H](COc1ccc(F)cc1F)NC(=O)c1scnc1C1CC1
",3.4960000000000004,0.8573723162119999,2.9938445265855003
"COc1nc2c(c(C)nn2-c2ccc(C)cc2)c(C)c1CCC(=O)NC1CCCC1
",4.34576,0.633201124174,2.438929598349052
"CN(Cc1ccc(Cl)nc1)C(=O)NCC1CCC1
",2.6765,0.849350009252,2.200412349068838
"O=C(c1nsc(Cl)c1Cl)N1CCC[C@@H](c2[nH]ncc2-c2ccncc2)C1
",4.2548,0.6746205053219999,3.3030956373060967
"CC[NH+](CC)[C@@H]1CCN(C(=O)N[C@@H]2CCCC[C@@H]2[S@@](=O)CC)C1
",0.7748,0.7603463261810001,4.954396317439091
"O=C(NCc1ccccn1)c1ccc2cc[nH]c2c1
",2.4929,0.750226712064,1.9817772402278135
"CC[NH2+][C@H](CC(C)C)[C@](C)(CC)[NH+]1CCCC1
",0.8318,0.6704278573369999,5.757035810783499
"C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C
",3.5596,0.721343603466,4.700687782507722
"CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCC3)n2Cc2ccco2)cc1
",4.5984,0.517410375967,2.3027275211102833
"O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1)NC1CCCC1
",3.2376,0.7499790649250001,2.260632122923868
"CS(=O)(=O)[C@H]1CCC[C@H](N(CC[NH3+])Cc2ccccc2)C1
",1.0863,0.8663557008339999,3.6486699209696947
"COc1cccc(Cn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)c1
",3.45552,0.4743151562870001,2.5491085586773683
"Cc1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C
",2.66344,0.7259901467990001,2.2945520775756254
"CC[NH2+][C@H]([C@@H]1CC[C@H](C)[C@H](C)C1)[C@]1(C)CCCO1
",2.5797,0.8176676842730001,5.07798823421542
"CC[C@@H]1CO[C@@H](C)CN1[C@]1(C[NH3+])CC(C)(C)OC1(C)C
",1.4439,0.862179719888,4.977374186867309
"COc1cc(Cl)c(C)cc1NC(=O)C(=O)N[C@H]1CC[C@H](SC)C1
",2.99582,0.805354316006,3.1949296421461133
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)NO[C@H]3CCCCO3)c12
",2.34212,0.8716625072130001,3.158853748212545
"CC/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1
",2.7569,0.693749656204,2.6589149449264866
"Cc1cc[n+]([C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",3.78902,0.8338913323739999,2.7840018033737337
"c1ccc(SCCN2CC[NH2+][C@H](C3CC3)C2)cc1
",1.4363,0.819383094416,3.7547901950244813
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccccc2)CC1
",3.2827,0.629874021504,2.109546765980827
"COc1ccc(C[NH+]2CCS[C@H](C)[C@@H]2C)cc1SC
",2.3258,0.859186353373,4.798900658657863
"O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1cccc2c1CCCC2
",2.1851,0.8535177584379999,2.4762596896486717
"Cc1ccc(NNC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1Cl
",3.17052,0.788505557911,2.2889204669458727
"CC(C)NC(=O)C(=O)N1CCN([C@H]2CC[NH+]([C@@H](C)c3ccccc3)C2)CC1
",0.0736,0.7550268953479999,4.160727042947993
"COc1ccc(-c2cc(N(C)CCCCC#N)n[nH]2)cc1
",3.21538,0.78069109167,2.4902074665860163
"CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12
",4.4798,0.541858828678,3.8636443810078966
"c1cc2c(s1)CCC[C@H]2[NH2+][C@@H]1CCOC2(CCCC2)C1
",3.1807,0.8770093016089999,4.89277444976879
"Cc1nc(CNc2nc(Br)cn3ccnc23)cs1
",2.86882,0.798693987714,2.8421565502522697
"COC(=O)[C@@]1(N)CCC[C@H]1CC[NH+](C)[C@H](C)C(C)(C)C
",0.9964,0.75144235294,5.028896748140718
"O=C(CNC(=O)CN1C(=O)C2(CCOCC2)c2ccccc21)NCc1ccccc1
",1.514,0.7672923223520001,2.7637060161243934
"CCOc1ccccc1NC(=O)C(=O)NCCc1cc(C)cc(C)c1
",2.99954,0.7863100113529999,1.938329917495324
"CCCN1CCO[C@@H]([C@H](O)Cc2cccc(O)c2)C1
",1.4064,0.8537340437819999,3.1369091423671263
"O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)cc2)cs1
",4.2695,0.7444623707800001,1.7846992135332744
"O=c1[nH]nc(CSC2=NCCS2)[nH]1
",0.434,0.7676268516500001,3.571663231790203
"COCc1ccc(C[NH2+]Cc2cccc3c2OCCO3)cc1
",1.8678,0.891233216364,2.9948594518613127
"Cc1ccc(C)c(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1
",4.06824,0.8366203927770001,3.5937845149750745
"CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1
",3.405,0.672828411504,1.9527818322833657
"COc1ncnc(NCCc2ccccc2C)c1C
",2.75664,0.889467822419,2.0922874050629776
"Cc1c(CNC(=O)c2occc2Br)oc2ccccc12
",4.02672,0.758579977968,2.5159757144197776
"COC(=O)C[C@@H](NC(=O)c1ncoc1-c1ccco1)c1ccc(F)cc1
",3.1079,0.671860209621,2.900841915892375
"C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccncc1
",1.7131,0.407190652152,2.492501182059458
"CC(C)Cc1noc(CCCCC(=O)[O-])n1
",0.7308,0.649955875185,2.8854953284951854
"CC[C@@H](CSC)[NH+](C)Cc1nc(N)c2c(C)c(C)sc2n1
",2.04664,0.8572843152740001,4.528299770691784
"CN(Cc1ccc(Cl)nc1)C(=O)c1cccn1Cc1ccccc1
",3.857,0.640921455705,2.1700742755619253
"C[C@@H]1CN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H](c2ccccc2)O1
",1.9213,0.917435981776,3.350955752879932
"C[C@@H]1CCCC[C@@H]1OCc1nc2ccc(N)cc2o1
",3.5053,0.8384018819410001,3.147309142367128
"COc1ccnc(NC(=O)c2cnc3cc(C)ccn3c2=O)c1
",1.6588200000000002,0.8014960987819999,2.296346163506378
"Cc1cccc(-n2c(SCC(=O)N3CCNC3=O)nc3cc(Cl)ccc3c2=O)c1
",2.99142,0.504605233386,2.37672327048933
"Cc1ccc2ncc(C(=O)OCC(F)(F)F)c(=O)n2c1
",1.72202,0.794788086656,2.4258029748786183
"Cc1nc(C(=O)N2CSC[C@H]2C(=O)Nc2cccc(F)c2)cs1
",2.74442,0.91874779271,2.8174418971476296
"Cc1cc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)o2)n(C)n1
",2.53282,0.606151892739,3.1941265542069983
"CCCNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CCCO1
",2.5973,0.87578966811,2.4334215283789082
"CC[C@@H](NC(=O)c1cccc(SCC#N)c1)c1cccc([N+](=O)[O-])c1
",4.09158,0.4411440676690001,2.7712077136894067
"Cc1ccc(S(=O)(=O)NC[C@H](C)c2ccccc2)cc1
",3.07702,0.908067217811,2.1243867234536538
"O=C(NCc1ccccc1F)N1CCC[C@@](O)(CO)CC1
",1.2446,0.7949722770219999,2.6732134449369265
"CC(C)C1CCC(C[NH3+])([C@H](O)c2cccnc2)CC1
",2.1895,0.877119512709,3.7851168910766777
"C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)[NH+]1CCC(CN2CCOCC2)CC1
",-1.2741,0.670147142696,4.155536465853048
"O[C@H]1C2CC[NH+](CC2)[C@@H]1C(c1ccc(F)cc1)c1ccc(F)cc1
",2.1347,0.888697628197,4.747267582946139
"CC[C@@H](Oc1ccccc1F)C(=O)Nc1cc(OC)c(Cl)cc1OC
",4.2924,0.7600299706520001,2.4727917652899816
"COc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=O)N=C2[O-])cc1C(=O)[O-]
",0.3677,0.7384301926629999,3.082038577222637
"C[C@@H](Cc1cccs1)N(C)c1ncc(Br)cc1C(=O)[O-]
",2.3365,0.828122024225,3.495349215961147
"CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)NC[C@@H](C2CC2)[NH+](C)C)cc1
",1.9528,0.79661781266,4.041097563164199
"C[C@@H]([NH2+][C@@H]1CCCC[C@@H]1OCc1ccccc1)c1cncc(F)c1
",3.3731,0.865357160814,3.926385319455109
"CCCOc1ncnc(N[C@H](c2cccs2)C(C)C)c1N
",3.7183,0.7923069779299999,3.0300405635809935
"C=CCN(CC=C)C(=O)[C@@H](C)N1CC[NH+](C2CCCCC2)CC1
",1.1087,0.721171580696,4.350319766970116
"CC(C)N(C(=O)Cn1c(=O)oc2ccccc21)C1CCC1
",2.384,0.868126997684,2.3271818167186424
"O=C(CSCc1cccc(Cl)c1)NCCc1ccccn1
",3.3271,0.835222457902,1.959143494328764
"COc1ccc(N(C(=O)c2ccc(F)c(F)c2F)C(C)C)cc1F
",4.3068,0.587360295861,2.3056561212977105
"O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1
",2.9126,0.7228602433750001,2.970274471003709
"Cc1ccc2ncc(C(=O)Nc3cc(NC(=O)C(C)(C)C)ccc3C)n2c1
",4.18804,0.702902256852,2.327433446245505
"O=C(CN(Cc1cccnc1)c1ccccc1)N1CCCC[C@@H]1CCO
",2.8517,0.8254940725859999,2.691956042164396
"CS(=O)(=O)Cc1cccc(C(=O)OCc2cc(-c3ccccc3)on2)c1
",3.2432,0.6085185185409999,2.1366498636840348
"COc1ccnc(NC(=O)c2ccc(C(F)(F)F)nc2C)c1
",3.06472,0.934796111997,2.2173833571867565
"CCn1c(C[C@@H](C)C[C@H](C)O)nc2ccccc21
",3.0057,0.8711124812469999,2.9392254709883705
"CCNC(=O)c1ccc(O)cc1
",1.1419,0.698825851194,1.4770268760931522
"Cn1c(NC(=O)c2cccs2)c(-c2cccc(Cl)c2)c(=O)c2ccccc21
",5.1727,0.5006883824989999,2.238998489310548
"O=C1CC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)O1
",2.6097,0.867266640386,3.1910960855639363
"O=C([O-])c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1Cl
",1.261,0.605588543972,4.908949531256502
"C[C@H]1[NH+]=c2ccc(C(=O)[O-])cc2=[NH+]1
",-5.1899,0.405961302422,5.741450513235878
"C[C@]1(C(=O)NC2CCCCC2)Cn2c(cc3ccccc32)C(=O)N1CCCN1CCOCC1
",3.027,0.723747730302,3.0923003663174797
"Cc1ccc(CCNC(=O)[C@H](C)Cc2c(C)n[nH]c2C)cc1
",2.87246,0.8548071495730001,2.6933048644238955
"C[C@H]1CC(C(=O)Nc2cc(Cl)c(Cl)cn2)C[C@H](C)O1
",3.5305,0.887830415283,3.2835925743197905
"C[C@@H]1CC(Nc2ccc(OCc3nccn3C)cc2)C[C@@H](C)O1
",3.367,0.901341215785,3.0932342375507087
"COc1ccc(C2=CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)CC2)cc1
",2.8068,0.708337137474,2.359198431346563
"CCn1cc(C(=O)C(CC)(CC)[NH+](C)C)cn1
",0.789,0.7564876424529999,3.8695496587636335
"C[C@H](c1ccccc1Br)N(C)CC[NH+](C)C
",1.5864,0.871164650939,3.84978857667914
"Cc1c(C(=O)Oc2ccc([N-]S(C)(=O)=O)cc2)cnn1C(C)C
",2.95642,0.612203152425,3.3125782345122965
"CN(C)c1ncc(CN2CCOC[C@H]2C[C@H](O)c2ccco2)s1
",2.1266,0.874468419678,3.683206265522737
"Cc1ccc2c(c1)C[C@H](COc1ccc(C)nc1CCl)O2
",3.81974,0.779859717984,2.8993313067361424
"Cc1nnc(SC[C@H](CS)c2ccccc2)n1C
",2.92922,0.668184777907,2.943044288766476
"COc1cccc(C(=O)N2CCCN(C(=O)Cc3c(C)noc3C)CC2)c1
",2.2172400000000003,0.8259045452529999,2.115137095441259
"CCC[C@H](NC(=O)Cn1cccc1C(=O)[O-])c1cccs1
",1.5707,0.851170363066,3.2466202245979416
"CC(C)N1CCO[C@H]([C@H](O)[C@@H]2CCOC3(CCCC3)C2)C1
",2.1959,0.8695097967409999,4.448102063959476
"C[C@@H](C(=O)NCC(F)(F)F)N1CCN(C(=O)c2cccc(F)c2)CC1
",1.6505,0.8370997232330001,2.528657248272472
"COc1ccc(CO/N=C(/N)[C@H]2CCOC2)cc1F
",1.6596,0.504990223769,3.005464834956697
"CCNc1cc(C)ccc1C(=O)N(C)C[C@@H]1CCCCO1
",3.06792,0.8951366088689999,2.626230394089468
"C[C@H]1OCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C1CC1
",2.5489,0.8933685233740001,3.321664447351612
"N=C(S)C[NH+]1CCOCC1
",-1.19143,0.280212364649,5.585854531510679
"C[C@H](CC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C)c1ccc(F)cc1
",1.5973,0.909224098188,5.063566837467328
"CCOCCN(C)C(=O)C[C@@H]1CCCc2cc(OC)ccc21
",3.0001,0.719428063626,2.7421966514311773
"Cc1cc(C(=O)CSc2nncn2C)c(C)n1CCc1ccc(F)cc1
",3.59024,0.458090814745,2.312637708641743
"C[C@@H]1CCC[C@H]([NH2+]Cc2cc(Cl)cc(Cl)c2O)C1
",3.3411,0.8632673669740001,4.18846147098837
"CCCCNS(=O)(=O)c1ccsc1C(=O)[O-]
",0.19,0.760092023503,2.7474676166721235
"CCCc1ccc(S(=O)(=O)N2CCOC[C@@H]2CCO)cc1
",1.411,0.8711318707529999,2.6874163132550475
"CC(C)[C@H](C)N(C(=O)NCc1cn(-c2ccccc2)nn1)C1CC1
",2.9858,0.878043261954,2.9542532113043247
"CCNC(=O)c1ccc(N(C)CCS(C)(=O)=O)[nH+]n1
",-0.8738,0.7686715673540001,3.6507394412620737
"CCCNC(=O)CCNC(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32
",2.7668,0.746648084319,3.161576614872762
"COc1ccccc1C1=NO[C@@H](C(=O)NC(C)(C)C)C1
",2.1029,0.92309311412,2.743759845331777
"C[C@H]1CSC(SCC(=O)N2CCC(Cc3ccccc3)CC2)=N1
",3.6922,0.808816379409,3.0313950826991625
"O=C([C@@H]1CCCN(c2cncc(Br)c2)C1)N1CCCC1
",2.6829,0.828488447819,2.643885975064112
"CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
",2.7197,0.701413286509,3.6670698295492734
"Cc1c(C(=O)OCc2nnsc2Cl)sc2nc3n(c(=O)c12)CCC3
",2.57452,0.645343971249,2.8473816727682983
"COC(=O)Nc1cccc(C(=O)N2CC[C@H](CSc3ccccc3)C2)c1
",4.1193,0.774071954903,2.531909175767636
"COc1ccc(C(=O)N[C@H](c2ccc(C)cc2)c2cccnc2)cc1OC
",3.92662,0.697590182641,2.3407571046854514
"COc1ccc(Oc2cncc(C3CC[NH+](CC(=O)N(C)C)CC3)n2)cc1
",1.128,0.8350382934980001,3.492212075724135
"CC[NH+](CC)C(C)(C)[C@@H](O)Cc1ccc(OC)c(Br)c1
",2.0644,0.796883403917,3.7940534091264713
"CO[C@@]1(C)C[C@H](NC(=O)NCc2ccnc(OCC(F)F)c2)C1(C)C
",2.7283,0.783136523873,3.8058204847930073
"Cc1ccc(-c2c(C(=O)[O-])nnn2Cc2c(F)cccc2Cl)cc1
",2.45782,0.7282076827889999,2.573940496297711
"CC(C)[C@H](NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1
",0.805,0.7457095410500001,3.899437757888217
"O=C(Nc1ccc2[nH]ncc2c1)c1cc(Br)ccc1F
",3.7168,0.729301930168,2.0424226779825307
"CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl
",-0.1254,0.725939891597,3.104818847902937
"O=C(NC[C@@H]1CCC[NH+](Cc2ccc(O)c(Cl)c2)C1)c1ccccc1
",2.2705,0.768303559364,3.8038595119423295
"CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H]1CCCN1C(=O)c1ccccc1C
",4.12472,0.611168178747,2.8247592949206464
"CC(=O)N1CCC(CCC(=O)N[C@H](C)Cc2ccc(C)s2)CC1
",3.14242,0.855668976149,2.7432702477393462
"CC(C)(C)c1ccc(CSCC(=O)N2CCC(C(N)=O)CC2)cc1
",2.9412,0.881584569005,2.1120307060879213
"CC(C)N(CC1CC[NH2+]CC1)c1ccc(Br)cc1[N+](=O)[O-]
",2.5455,0.649555599187,3.6103717371430464
"C[C@H](NC(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1
",4.9441,0.637727343282,2.459759587410046
"CC[NH+](CC)C[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)C1
",1.12112,0.839074255863,3.803198012858429
"O=C([C@@H]1CN(C(=O)COc2ccccc2)c2ccccc2O1)N1CCCCC1
",2.8721,0.812151145456,2.562733317270577
"Cc1cccc(N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)c1
",0.6318199999999999,0.8082275205699999,2.670734064954626
"N#Cc1c(NC(=O)CSc2nc3ccccc3o2)sc2c1CCCC2
",4.37058,0.661722066601,2.389233954827855
"COCCNCc1cc(=O)[nH]c([C@]2(C)CCCO2)n1
",0.5315,0.7498657135760001,3.6381058605977215
"COc1ccc(NC(=O)C[C@H](c2ccc(F)cc2)n2cccc2)cc1Cl
",4.9074,0.6391548215489999,2.6053537662042245
"Cc1cc(NC(=O)CCc2ccco2)[nH]n1
",1.88242,0.829482976427,2.661625732873416
"O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1CC1CCCCC1
",2.4722,0.600234605902,2.5636902700533675
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(F)(F)F)CC1
",3.93456,0.582655822326,2.631215221572436
"CNS(=O)(=O)c1ccc(C)c(NC(=O)N2CCc3cc(F)ccc3C2)c1
",2.63242,0.860296061382,2.1877506433098137
"Cc1ccc2nc(NC(=O)CSc3nnc(C)n3N)sc2c1
",1.94924,0.5619201748899999,2.2897700073108265
"COc1cccc(CNC(=O)CNC(=O)c2cc(C)n(C)n2)c1
",0.78332,0.8382732516220001,2.0232633306661416
"C=CCNc1ncnc(Nc2ccc3c(c2)OCO3)c1N
",2.129,0.7269581324590001,2.4575755245935813
"Cc1cc(C(=O)Nc2cn(C)c(=O)cc2C)ccc1F
",2.39354,0.914186758802,2.1032593851350274
"Cc1nc(C)c(C(=O)N(CCC#N)C(C)C)o1
",2.05572,0.804062790935,2.8539404279944023
"Cc1noc(CCNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)n1
",1.45414,0.861273564268,2.2701507619848247
"O=C1CN(C2CCCC2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
",2.0968,0.804999860081,3.388274450796428
"Cc1cc(C(=O)NCCS(C)(=O)=O)c(C)n1-c1ccccc1
",1.86854,0.920103826373,1.99621181872522
"C[C@H](NC(=O)C1=Cc2cc(Br)ccc2OC1)C(=O)[O-]
",0.4795,0.894689746129,3.3576469848580768
"CCCCC(=O)Nc1ccc2c(c1)nc(C[NH+]1CCC(C)CC1)n2C
",2.5168,0.845509111009,3.337051886230814
"CCS(=O)(=O)C[C@H](C)NC(=O)Cc1c(C)noc1Cl
",1.11832,0.8613095113089999,3.191537552905415
"COc1cccc(CNS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)c1
",1.67252,0.741473457153,2.2442073876218416
"C=CCN1C(=O)c2ccc(C(=O)Nn3c(C)nc4ccccc4c3=O)cc2C1=O
",1.87082,0.546596526622,2.412355519811824
"CCN(c1cncc(C(=O)OC)n1)C1C[NH2+]C1
",-0.9649,0.716517749708,3.654640067928936
"O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",3.1805,0.693158575142,2.2063595862091105
"CNc1cc[nH+]c(CN(C)C[C@H]2CC[NH+](C)C2)c1
",-0.4912,0.768336266716,5.701210466463484
"C#Cc1cc(F)c(NC(=O)N[C@H]2CCCC[C@H]2C(N)=O)c(F)c1
",2.1117,0.747977336649,3.3288593124757835
"O=C(Cn1c(=O)oc2ccccc21)NCC[NH+]1CCN(c2ccccc2F)CC1
",0.2549,0.638728991509,3.235572613828918
"CC[C@@H]([NH3+])Cc1ccnc([C@@H]2CN3CCC[C@@H]3CO2)n1
",0.5753,0.890558994573,4.4180471361691485
"CCCNC(=O)c1ccccc1NC(=O)c1ccc(OC(C)C)cc1
",3.8659,0.778185406594,1.7099653021107084
"CC(=O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C
",4.5183,0.582989143047,3.961837549913935
"CCCc1ncc(C(=O)NNC(=O)CSC)s1
",1.2196,0.800900539079,2.5701474329043865
"NC(=O)C[C@@H](NC(=O)Nc1cncc2ccccc12)C1CCOCC1
",2.0269,0.776363714738,2.9678985378652314
"O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccco1
",3.7994,0.7055571231119999,3.1785380088324797
"CCCCNC(=O)C(=O)Nc1ccc(OCC)c(Cl)c1
",2.5935,0.624777987074,1.8062984527340935
"Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)c([N+](=O)[O-])c1
",3.16912,0.5046539277709999,1.980174937809
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C(=O)NCc1cnn(C)c1
",1.12162,0.706514358901,2.16997250138132
"C[NH+](C)[C@H](CNC(=O)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
",2.8518,0.6916214731649999,3.321376330697212
"Cc1ccc(NC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1
",3.56042,0.863000887587,1.7815802171143886
"COc1ccccc1N[C@H](C[NH3+])CC(=O)N(C)C
",0.1959,0.778491618698,3.1724374922016967
"O=C(CSCC(F)(F)F)N1CCN(CC2CCCC2)C(=O)C1
",2.1429,0.7738995313160001,2.6412517304528347
"CCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1
",1.3546,0.8073043648989999,3.3699439787224086
"O=C(NCCCc1nc2ccccc2s1)N1CCc2ccccc2C1
",3.9968,0.696901918502,2.141833148858556
"NC(=O)/C=C\c1ccc(Cl)cc1
",1.8385,0.700223780802,1.835264638330916
"COc1cc(OC)c(NC(=O)[C@@H]2CS[C@]3(c4cccs4)CCC(=O)N23)cc1Cl
",3.948,0.739053694616,3.480653137857756
"O=C1NCCCC[C@@H]1Sc1nnc(-c2cccc(Cl)c2)o1
",3.1508,0.926452660326,2.9110672462065086
"Cc1ccc(-n2cnnn2)cc1N[C@@H]1CCCC1(C)C
",2.96132,0.923256047092,3.106723319752091
"CCC(CC)n1ccc(C[C@@H](C[NH3+])c2ccc(Br)cc2)n1
",3.5749,0.7944267475740001,3.4870363914819063
"CC(=O)Nc1ccc(S[C@H](C)C(=O)NCCc2ccsc2)cc1
",3.5460000000000003,0.734678600183,2.5352445006979263
"COCc1ccc(C[NH+]2CCC[C@H]2C(=O)N2CCSCC2)cc1
",0.9557,0.882817375572,4.206375861598303
"Cc1nccc(-c2cccc(NC(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2)n1
",3.07832,0.878985216178,3.4110189190755023
"O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(-c2ccccc2)cc1
",2.2461,0.502042439279,2.1755265535539965
"Cc1ccc(N[C@H]2c3ncccc3C(=O)N2Cc2cccs2)c(Br)c1
",4.98072,0.627567842293,2.9869831532498465
"COC(=O)[C@H]1CCC[NH+](Cc2cccc(-n3cccn3)c2)C1
",0.8402,0.8648747710320001,4.144862882952443
"C[NH2+][C@H](c1ccc(Cl)cn1)c1ccccc1Cl
",2.6710000000000003,0.907140633157,3.457789845067607
"CCN(CC(C)(C)O)C(=O)C(C)(C)c1cccc(Br)c1
",3.3461,0.8750405452860001,2.6347785172849285
"O=C(C=C1CCSCC1)NNC(=O)Cc1ccsc1
",1.8914,0.6654615333780001,3.062362509958085
"C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)Nc3ccc4c(c3)OCCO4)c1)c1ccccc1O2
",4.4797,0.5791820978059999,3.9818637278704716
"CCOc1ccccc1CN(C(=O)c1cn(C)c2ccc(C)cc2c1=O)C1CC1
",4.05042,0.6147715203490001,2.28116748562379
"C[C@H]1C[C@H](c2ccccc2)C[C@H]([NH+]2CCC(CC(N)=O)CC2)C1
",2.1291,0.881673711768,4.46053682390346
"Cc1cc(C)c2c([O-])nc(SCC(=O)NCCCC(C)C)nc2n1
",2.35974,0.470002921656,2.9074733634305776
"O=C(CNC(=O)[C@H]1Cc2ccccc2CN1)NC1CCCC1
",0.8759,0.784816979207,2.643041091567655
"Cc1c(CNc2nc3c(cc2C(N)=O)CCC3)cnn1C
",1.32322,0.896775288979,2.5719002045260417
"CCCCOCCCNC(=O)N1CCC2(CC1)OCCO2
",1.7417,0.7331660728120001,2.8915305501157142
"CC(C)[NH2+]C[C@H](C)CN1CCO[C@H](C#N)C1
",-0.18132,0.73025109744,4.761219163701432
"CC[NH+]1CC[C@H](N(C)C(=O)CCc2ccc(C#N)cc2)[C@H](C)C1
",1.2624799999999998,0.899825329647,4.324886539812551
"COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",2.85632,0.673231295124,3.300180878572329
"C[C@H](O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
",0.9601,0.5047232779649999,3.1817694500594342
"CC(C)COC(=O)N1CCN(Cc2c[nH]nc2-c2cccs2)CC1
",3.0484,0.891753624459,2.7034903290736305
"CCN(C/C=C/c1ccccc1)C(=O)c1cnc(Cn2cncn2)nc1[O-]
",1.3655,0.635167111433,3.065038979589501
"CCC1(CC)[C@@H](NC(=O)NCCC(N)=O)[C@@H](C)[C@@H]1OC
",1.0007,0.660353689682,3.9960737514536655
"Cc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",1.22574,0.413255869295,5.250895345945668
"Cc1cc(C)n(-c2cccc(NC(=O)Cc3cc(C)on3)c2)n1
",2.96676,0.7960436492440001,2.1890981161690988
"O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C[C@@H]2CCOC2)CC1
",1.248,0.8783928701289999,3.8988889977393457
"O=C(c1ccccn1)N1CCC[C@@H]1Cc1ccccc1
",2.9289,0.8478967591009999,2.2833844464933257
"O=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1
",3.7686,0.6720750362510001,1.9144223765241293
"CN(C(=O)N[C@@H]1CCS(=O)(=O)C1)C1c2ccccc2-c2ccccc21
",2.5849,0.8970959142180001,2.963161457691884
"CC(C)C[C@@H](C)OCCC(=O)N1CCc2ccc(F)cc21
",3.5561,0.78316602014,2.7914371422799094
"COc1ccccc1-c1cn2nc(COc3ccccc3)n3c2c1CCCC3
",4.7267,0.485415446515,2.522461668851728
"C[C@H](CNc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br
",3.5877,0.579733310052,2.438914478508577
"CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccnc1
",2.9274,0.578676337034,2.211402878892036
"CCc1nn(C)c(Cl)c1C(=O)NCc1cc(Br)ccc1F
",3.4675,0.871325595239,2.3936379524159754
"C=CCN1C(=O)[C@@](NC(=O)c2ccco2)(C(F)(F)F)N=C1c1ccccc1
",2.7430000000000003,0.810295260514,3.1889447250650718
"C=CCSc1nc2c(c(=O)n1CCc1ccccc1)S[C@@H](C)C2
",3.8008,0.439702858019,3.0653882984386467
"CSc1cccc(N2C[C@H](C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1
",4.0003,0.7503063080050001,2.607373863445268
"O=S(=O)(Cc1csc(-c2ccc(Cl)cc2)n1)C[C@@H]1CCCO1
",3.5573,0.8008828753560001,2.8343187357984228
"CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1
",2.0847,0.8468415503569999,2.479967411712673
"CO[C@H](C)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",2.80752,0.936808812757,2.8081293558212863
"COc1ccc([C@H](C)N[C@H](C)C(=O)Nc2ccccc2)c(F)c1
",3.5121,0.8376663335060001,2.5477309814318296
"C[NH2+]CCc1nc2cccc(Cl)c2[nH]1
",0.952,0.7902329999150001,3.5373567395382923
"Cc1nc([C@H]2CCCCN2C(=O)c2ccc3c(c2)OCCO3)nc2c1CCC(=O)N2C
",2.83262,0.734862464939,3.2069808453947037
"CCn1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)n1
",3.1926,0.7591349326260001,2.3369248854379823
"CC(C)[C@@H](C)NC(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
",3.731,0.8642147095270001,2.6471287357984234
"CC[C@H]1CO[C@@H](C)CN1C(=O)[C@H](C[NH3+])CC(C)C
",0.9165,0.807816251169,4.202154260138325
"Cc1cc(-c2csc(Nc3ccc(F)cc3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1
",4.47074,0.665375995862,2.9837023121096067
"Cc1ccsc1CNC(=O)N1CCOC[C@H]1C(=O)[O-]
",-0.28318000000000004,0.855367241956,3.4028977328763874
"COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCCC2)cc1
",4.0522,0.776627112903,1.7650223900227964
"Cc1cc(S(=O)(=O)N[C@H](C)CC(C)C)cc(N)c1C
",2.5985400000000003,0.8141083360150001,2.74969078995408
"Cc1c(NC(=O)c2ccc(Br)cc2N)cccc1C(=O)[O-]
",1.95552,0.833801279076,2.3519610293390514
"CC(C)CCCCNC(=O)N1CCc2ccc(O)cc2C1
",3.2862,0.803706081435,2.1629505304712837
"CC(C)c1nc(N2CCO[C@@H](C)C2)sc1C[NH2+]C1CC1
",1.7174,0.906398571555,4.153847163014094
"O=C(NC1CC1)c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1
",2.0869,0.7689829283699999,2.642420466945873
"COc1cc(/C=C(/C#N)c2n[nH]c(N)c2C#N)ccc1O
",1.64196,0.7387205884370001,2.8670361933764656
"CC(=O)c1cccc(NC(=O)c2c(-c3cccc(Cl)c3)noc2C)c1
",4.7583199999999986,0.655266898368,2.0071255218909267
"CNc1nc([C@H]2CCC[NH+]2C)nc2c1CCN(S(=O)(=O)c1ccc(C)c(F)c1)C2
",1.06242,0.783900626797,4.269159308398023
"CSc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1
",3.79712,0.626895625603,2.451568506201125
"C[C@H]1Cc2ccccc2N1C(=O)C(=O)NCC(N)=S
",0.3665,0.618072964974,2.9068348546805627
"CCC1(CC)CCN(c2ccc(C(F)(F)F)cc2C[NH3+])C1
",3.4638,0.887310131247,3.1774420009989717
"O=C(NCCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)c1cccs1
",3.4542,0.6077431192670001,2.1340506182262353
"Cc1cc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1
",2.76464,0.8979682537639999,2.149177203340603
"CC[C@@H](C)Oc1cccc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)c1
",4.291,0.457225561225,2.931096244981342
"C[NH+](C)[C@@H](CNC(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1)C1CC1
",2.3854,0.767615952281,4.266780329847077
"Cc1nc([C@@H](C)NC(=O)c2cc(C[NH+](C)Cc3ccccc3)on2)c(C)s1
",2.45384,0.65500378103,4.029754379304113
"CCOc1c(F)cccc1C(=O)N(C)C[C@@H](O)COC
",1.3037,0.829507692139,2.712659891951821
"O=C(C[NH+]1CCC[C@@H]1c1ccccc1)N1CCC[C@H](C(F)(F)F)C1
",2.2073,0.898334533518,4.335914058950907
"COc1cccc([C@@H]2CC(=O)Nc3ccsc32)c1OC1CCCC1
",4.5522,0.846674664122,3.0150532375467387
"COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1
",1.3883,0.782941548335,3.184127916939861
"CC(C)N(C[C@@H](C)O)C(=O)Nc1ccccc1SCCC#N
",3.3154800000000004,0.585889843047,3.019377966567654
"O=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1
",2.0862,0.759584767104,2.3547381236664715
"CCOc1ccc(NC(=O)COc2cc(C)nc(-c3ccc(C)cc3)n2)cc1
",4.17664,0.6425701081399999,2.0050023523549694
"CN1C(=O)C([C@@H]2c3c(n(C)c(=O)n(C)c3=O)Oc3ccc4ccccc4c32)C(=O)N(C)C1=O
",1.1414,0.5231147560639999,3.483179500932864
"O=C(Cn1c(C[NH+]2CCCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(F)cc1F
",2.4324,0.615902536865,3.4153359898875757
"COc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1OC
",0.0655,0.616095919359,3.7699507828375314
"Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1-c1ccc(F)cc1
",3.37374,0.426708863514,2.899287176870612
"C[C@H]1CC[C@H]([NH+](CC(=O)[O-])C(C)(C)C)C[C@@H]1C
",0.2444,0.787996631089,5.32988064378833
"CC1=NC(=O)[C@H]2CCN(Cc3cccn3-c3cccnc3)CCC2=N1
",2.4839,0.8647578638600001,3.5179229056207646
"O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
",5.6017,0.521147928887,1.7522262723655029
"NC(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)[O-])cc1
",0.3302,0.8464790437049999,2.1462335715625454
"COc1cccc([C@@H]2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O
",2.8426,0.617515272903,2.892165252690712
"COc1ccccc1/C(C)=C/C(=O)OCc1nc(C2CC2)cs1
",4.1758,0.566189447473,2.51236959545904
"CC(C)(C)OC(=O)NCCNC(=O)N[C@H]1CCCc2ccc(F)cc21
",3.027,0.721692316051,2.7114492903735936
"CCC1(CNC(=O)NCc2cc[nH]n2)CCC1
",1.7892,0.734343761716,3.1300733126097864
"Cc1ccc([N+](=O)[O-])c(NC2CCC(O)CC2)c1
",2.61862,0.636429000803,2.1673809644534536
"C[C@H]1COC[C@@H](C)N1CCn1cccn1
",0.9923,0.754053141073,3.4551042299899963
"Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C
",3.60404,0.750629573879,2.228124958378306
"C=CCn1c(SCC(=O)N(C)C2(C#N)CCCCC2)nnc1-c1ccc(Cl)cc1
",4.56148,0.45500120785,2.7005324637351094
"CCCCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S
",3.42499,0.8120687209990001,2.0790460151716577
"C=CCC[C@@H](C)[NH+]1CCC(c2cc[nH]n2)CC1
",1.5267,0.751243674262,5.11900104993417
"CCN1C(=O)/C(=C/C=C2/CCCN2CC)SC1=S
",2.7501,0.583330942584,2.9757914259919147
"O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2nc3ccccc3s2)CC1
",4.6692,0.643135097488,2.111706006201123
"c1ccc(-c2nnc(NCc3nnc4ccccn34)s2)nc1
",2.2549,0.623933929572,2.458634545997945
"COc1cccc(C[NH+]2CCc3ccc(N)cc3C2)c1
",1.4186,0.8358797218699999,3.750675895488514
"O=C(/N=c1\[nH]c2ccccc2s1)C1(N2CN[NH2+]N2)CCCCC1
",0.1203,0.603486760334,4.116459456231752
"CC(C)CCNC(=O)CC[C@H]1CCCO1
",2.1079,0.7364623279189999,2.4895614644485504
"Cn1ccnc1SCC[C@@H]1CCC[C@]1([NH3+])C(=O)[O-]
",-0.5670000000000001,0.755339727948,4.519246086372985
"CCOC(=O)c1sc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc1N
",2.3955,0.784000866009,2.9720294202181723
"COc1ccc(Cc2n[nH]c(N/N=C/c3c[nH]cn3)nc2=O)cc1OC
",0.942,0.430831124169,2.9869741048482763
"Cc1ccn2c(NC(=O)Cc3c(C)noc3C)c(-c3ccc(F)cc3)nc2c1
",4.23486,0.553487912221,2.4424303294727885
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+][C@H]1CC(=O)N(CC(F)(F)F)C1
",1.73412,0.908825739443,4.584811684151308
"CC(=O)Cc1cccc(C(=O)[O-])c1
",0.1816,0.6781648410359999,2.499396673085748
"C[C@H](O)CCC(=O)N[C@H](C)C[NH+]1CCCC1
",-0.6692,0.590241610965,4.7811167161489845
"CN(CCCS(C)(=O)=O)C(=O)c1nn(-c2ccccc2F)cc1[O-]
",0.5917,0.7708759403319999,2.8997958809130946
"C[C@@H](NC(=O)c1ccccc1)C(=O)[C@@H](C#N)c1ccc(F)cn1
",2.21548,0.919947718591,3.114845644893366
"CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(=O)NCc1cccnc1
",2.07062,0.645927876411,4.677935102082677
"COC(=O)[C@@H](NC(=O)[C@H]1SCCc2ccccc21)c1ccc(C)cc1
",3.35592,0.8386906962690001,3.217206776297692
"CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)[O-]
",-0.3655,0.77980536811,2.887387378512424
"CC(C)(C)C(=O)N1CCCC[C@@H]1C(=O)[O-]
",0.1635,0.637877435763,3.1631509826226845
"C[C@H]1C=CC[C@H]2CS(=O)(=O)C[C@@]12C
",1.6333,0.5617048697020001,4.542752705034356
"N#CC(C#N)=CNCc1ccc(S(N)(=O)=O)cc1
",0.35466,0.775637469337,2.6620945468710357
"CC(C)c1noc([C@@H](C)N2CC[NH+](Cc3noc(C(C)(C)C)n3)CC2)n1
",1.3352,0.8671342471600001,4.398522944998403
"Cc1ccc(CNC(=S)Nc2ccc(F)c(F)c2)cc1
",3.75982,0.817647928656,1.7373130481386916
"O=C(CC(F)(F)F)N1CCN(C(=O)c2cccc(-n3cccc3)c2)CC1
",2.7141,0.8357387500660001,2.277749194416243
"O=C(CNS(=O)(=O)c1ccccc1F)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2
",1.9453,0.619658753042,3.0625753818261643
"Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@@]23C=C[C@@]12CC1(CC1)C3
",1.1307,0.678826413036,6.1971202469149365
"CCCC[C@H](CC)C(=O)N1CCS[C@H]1c1ccccc1F
",4.6161,0.730386517101,3.108817769731102
"C[C@H]([NH3+])c1nc(-c2nc([C@]3(C)CCCO3)no2)cs1
",1.5216,0.929791556467,4.440334783392767
"CO[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1
",0.9464,0.456478231098,3.7219274199881967
"O=C(c1ccccc1F)N1CCN([C@H]2CCC[C@@H]2O)CC1
",1.4969,0.906809722646,2.7253422808132406
"CCOC[C@H]1CCCN(C(=O)c2cccc(OCC(=O)N(C)C)c2)C1
",2.0423,0.760131462712,2.5920661752278686
"Cc1ccc(C[NH2+]CCC(C)(C)O)s1
",1.28092,0.7200831074099999,3.863787468283231
"COc1ccc([C@@H](C)N(C)C(=O)Nc2ccc(OC)cc2Cl)cc1
",4.5821,0.821899236725,2.367582028755532
"O=C(NCC[C@H](O)c1cccc2ccccc12)C(=O)NCc1cccs1
",2.7574,0.582370010209,2.629615021921481
"Cc1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)o1
",1.56324,0.788628962885,3.5559464206176994
"C[C@@H]1CC[C@@H](C)N(C(=O)CC[C@H]2NC(=O)NC2=O)C1
",0.6216,0.7494111643019999,3.477881120866193
"CCc1[nH]c(CN2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c(C)[nH+]1
",4.04632,0.646277219214,3.7633817287043208
"CCN(C(=O)NC[C@]1(C)CCCO1)[C@@H](C)CC(=O)[O-]
",0.1155,0.763154008576,4.121950771326402
"Cc1cc(N)nc(S[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)n1
",3.80122,0.5765029029209999,2.845299511273014
"CC(C)[C@H]1OCCC[C@H]1C[NH2+]C1CCN(S(C)(=O)=O)CC1
",0.425,0.815963709434,4.396726630945866
"Cc1cc(NC(=O)NCc2sccc2C)ccc1C(=O)[O-]
",2.0501400000000003,0.910874746411,2.5540940183101526
"COc1cccc(C2=NN(C(=O)CSc3nnc(N)s3)[C@@H](c3ccc(N(C)C)cc3)C2)c1
",3.6649,0.514397218941,3.0134607558343145
"CCCc1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
",3.0515,0.8801659669249999,1.7352561115291891
"Cc1cccc2nc(COc3ccc4ccc(=O)oc4c3)cn12
",3.32812,0.534940045238,2.358653665051905
"CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCc2ccccc21
",4.12022,0.49760529142,3.2050656586238317
"COC(=O)Cc1nc(-c2ccc(Br)s2)cs1
",3.3496,0.799691029292,2.4309238599637157
"CSc1nnnn1-c1cccc(NC(=O)c2cc3c(F)cccc3s2)c1
",3.9903,0.519048091484,2.357622104848277
"CC(C)Cc1nc(CS(=O)(=O)c2ccc(C(C)C)cc2)no1
",3.3654,0.79951635544,2.2967195110329115
"COC(=O)Cc1csc(NC(=O)C/C=C/c2ccc(F)cc2)n1
",3.0397,0.815354465406,2.3139542108436557
"CCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
",1.6784,0.600791609202,3.969853181979692
"CC(C)c1cnn2c(Cl)cc(-c3ccc(Cl)cc3)nc12
",4.8265,0.6071829213669999,2.3413638723145134
"CCC[C@@H]1CN(C(=O)c2cc(Br)cn2C(C)C)CCO1
",3.4726,0.8207109071600001,3.015693271905201
"CC[C@H](C)[C@@H](O)C1(C[NH3+])CCC(C(C)(C)C)CC1
",2.858,0.7921963842759999,4.285518178026013
"CC(=O)C1=C(C)C(C(=O)NC2CCN(S(C)(=O)=O)CC2)=N[C@H]1C
",0.2752,0.812822107048,3.354329603035689
"NC(=O)c1cccc(C[NH2+]C[C@@H]2CN3CCCC[C@@H]3CO2)c1
",0.1022,0.832127068539,3.948996056029366
"CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1cc(-c2nc(-c3cccc(Cl)c3)cs2)n(C)c1C
",3.12292,0.539559322832,4.255328358678428
"Cc1noc(N)c1C(=O)O[C@@H](C)C(=O)NCc1ccccc1Cl
",2.08032,0.8121285596610001,2.646209876860224
"COc1ccc(C)cc1C[S@@](=O)CCCc1ccc(Cl)cc1
",4.53852,0.7091370132860001,2.5914812668157925
"Nc1ccc(C(=O)c2cccnc2)cc1
",1.8948,0.595514553844,1.7294157663888896
"COc1ccc(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1
",4.02862,0.480591637438,1.909317084926473
"C[C@@H]1CC[C@H]([NH+]2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1
",1.6997799999999998,0.936370851564,4.619082453382077
"CO[C@@H]1CCCC[C@@H]1NC(=O)N(Cc1ccc(O)cc1)CC1CC1
",3.2714,0.8262871865289999,3.015961554868825
"C[C@]1(C(=O)c2cc(F)cc(F)c2)CCCO1
",2.7166,0.72116063176,3.1373543434704882
"CCN(Cc1ccccc1)C1(C[NH3+])CCCC1
",2.0632,0.832676355922,2.8507532380414986
"CC[C@@H](NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccncc1
",3.5944,0.80571776053,2.654918805431654
"CC(=O)Nc1c(C)cc(NC(=O)NCC[C@@H](O)C(C)C)cc1C
",2.79034,0.645225340378,2.6897164882815914
"CCOc1ccc(C(=O)Nc2cc(-n3cnnn3)ccc2F)cc1
",2.4524,0.777876380991,2.0158923357625937
"CCn1cc(NC(=O)[C@H]2CC(c3cc(F)ccc3F)=NO2)cn1
",2.3129,0.941151215176,2.981795743301477
"COc1ccc(COCCNC(=O)N2CCSC(C)(C)C2)cc1
",2.7488,0.8062027856849999,2.471987820311112
"CC(C)[NH2+][C@]1(CO)CCC[C@@H]1CCSC(C)C
",2.0211,0.738279605191,4.8306859780075815
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)oc1C
",3.27544,0.896069888794,2.2420077152326208
"CC[C@H](O)Cn1nc(Cn2cncn2)nc1Cc1cccc(Cl)c1
",1.933,0.710684071742,3.1190288514980056
"O=C(NCc1cn2ccsc2n1)N1CCCSCC1
",2.0443,0.92676686774,2.726299767700341
"COc1cc(CN2CCc3ccc(F)cc3C2)c([N+](=O)[O-])cc1O
",3.0064,0.680685727954,2.326315467595069
"C[C@H](OC(=O)CN(C)C(=O)c1cccs1)[C@@H]1CCCO1
",1.9308,0.783866244345,3.3343405546736067
"CC1=C[C@H](C(=O)N/N=C/c2ccc(C)s2)N=N1
",2.2448200000000003,0.648192154656,3.8752311912214528
"COCc1c(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)oc2ccccc12
",4.05662,0.387769678156,2.518659855855184
"NC(=O)c1cc(NC(=O)NC[C@@H](CCO)c2ccccc2)ccc1F
",2.2123,0.619921061381,2.562330570832266
"Cc1cc(=O)n2ncnnc2n1
",-0.81208,0.530947148279,2.830717579507386
"Cn1ccc2cc(Cl)ccc21
",2.8317,0.562037395507,1.919197358629736
"COCn1nc(C)c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3c2c(C)nn3C)c1C
",3.62186,0.485133865291,2.5140371097252348
"COc1cc(C2=NO[C@@H](C(=O)NC(C)(C)C)C2)cc(OC)c1OC
",2.1201,0.8943593696259999,2.8844852240218035
"Cc1ccccc1[C@H]1CN(C(=O)NCCNC(=O)c2ccco2)[C@H](C)CO1
",2.48942,0.7904245577779999,3.2027885582830287
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1Cl
",2.7793,0.76545340537,2.8274438019881494
"CC[C@H]1CN2CCCC[C@@H]2C[NH+]1C1CCCCCCC1
",2.6309,0.813698187357,4.516482041532632
"Cc1noc(C)c1[C@H](C)CC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",0.96684,0.862759806312,4.561355835145381
"CCSc1nc(C)cc(C(=O)NCc2ccccc2)n1
",2.82702,0.673818388965,1.9941166051080383
"O=C(CC1CCCCC1)Nc1ccc(F)c(Cl)c1
",4.388,0.82956507631,1.7744715345892017
"Cc1c(NC(=O)C(F)(F)F)cccc1C(=O)[O-]
",0.8593200000000001,0.8540009244410001,2.5405830154069906
"C[C@H]1CCCC[C@@H]1NC(=O)Cc1c(F)c(F)c(F)c(F)c1F
",3.6195,0.500967068031,3.1153134126134603
"Cc1cccc2nc[nH+]c(N3CCN(c4ccc(F)cn4)CC3)c12
",2.21802,0.7270083720300001,3.125836320473536
"NS(=O)(=O)c1ccc(Cl)c(NC(=O)C[C@H]2C[NH2+]CCO2)c1
",-0.7218,0.7034388826569999,3.65307613432235
"Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1[N+](=O)[O-]
",2.58452,0.492999647955,2.368547541212505
"CC[C@H](O)c1ccn(CC(=O)NC2CC2)c1
",1.2101,0.7960069380660001,3.0518197280858725
"Cc1c(C(=O)N[C@@H]2CCCn3c(C)nnc32)sc2ncn(C)c(=O)c12
",1.46824,0.7558677155589999,3.2385945268762213
"CCO[C@H]1C[C@@H](NC(=O)c2cnc3c(C)cccn3c2=O)C12CCCCC2
",2.86062,0.8927055052189999,3.9131881326988913
"Cc1nn(CC(C)C)c(Cl)c1CN1CC(=O)N[C@H]2CCCC[C@@H]21
",2.74392,0.913175835784,3.5074338660472115
"O=C([O-])[C@H]1CC(=O)N(CCN2C[C@H](C(=O)[O-])CC2=O)C1
",-3.8168,0.50726078427,4.0602426609007125
"CC[C@@H](C)[C@@H](O)C(C)(C)OC
",1.8184,0.6840931903409999,3.607860535139839
"C[NH+](C)C[C@H](O)Cc1nc(C(C)(C)C)cs1
",0.4885,0.823882695009,4.304699897916042
"C[C@@H]1Cc2ccccc2N1CCNC(=O)N(C)Cc1nccs1
",2.7357,0.912237685424,2.9404498369001857
"Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)s2)cc1
",4.20092,0.860805329936,2.251770496911273
"CNC(=O)c1ccc(NC(=O)C[NH+](Cc2ccco2)C2CCCC2)cc1
",1.6054,0.7115956182459999,3.5922180988445582
"CC[C@@H](CS)CN1CCC[NH+]2CCC[C@@H]2C1
",0.6954,0.70237445583,5.394463981735543
"Brc1cnc2nc(-c3ccccn3)[n-]c2c1
",2.4115,0.683503368007,3.633328508081556
"Cc1ccc(NC(=O)CCc2c[nH]c3c(C)cccc23)cc1S(C)(=O)=O
",3.75954,0.696579527525,2.205631412540584
"CCOC1CCN(C(=O)Nc2ccc(OCc3ccccc3F)cc2)CC1
",4.4375,0.780576424709,2.007265606808435
"CCC/C(=N\NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1
",3.3904,0.5770891079730001,1.978718841810446
"C[C@H]([NH2+]Cc1ccc([S@](C)=O)cc1)c1cccc(N2CCCC2)c1
",2.8488,0.869238484483,3.7787217653744336
"COc1ccc2nc([S@@](=O)Cc3c(C)c(OC)c(C)c[n+]3[O-])[nH]c2c1
",2.13814,0.557260766376,3.5447449425475064
"Cc1cc(C)n(Cc2cc(C(=O)N3CCCC[C@@H]3c3cccnc3)n[nH]2)n1
",3.0337400000000003,0.763039833541,3.033420748733713
"O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@H]1CCCCN1S(=O)(=O)c1cccs1
",4.7382,0.437491562559,2.748555135895941
"N#Cc1cccc([C@H]2NC(=O)c3cc(Cl)ccc3N2)c1
",3.06578,0.835228332559,2.8269338460678832
"CCOc1ccc(NC(=O)NCCc2csc(N3CCCC3)n2)cc1
",3.5062,0.7749779265250001,2.0955627219511417
"Cc1c([C@@H](C)NC(=O)c2ccn([C@H](C)C(=O)[O-])n2)cnn1C
",-0.27308000000000004,0.846340115187,3.6232724738911646
"CC[NH+](CC(=O)Nc1cc(Cl)ccc1OC)C[C@H]1CCOC1
",1.2284,0.801229697571,3.901389015086438
"N#Cc1ccccc1COc1cccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1
",4.1940800000000005,0.590989996167,2.139695241155241
"COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)cc1OC
",2.5346,0.668569352964,2.7636519047185573
"COC(=O)c1cc(S(=O)(=O)N2CCCC[C@H]2C)c(Cl)cc1Cl
",3.3431,0.7558395042209999,2.6227169105050727
"NC(=O)NC(=O)C[C@@H]1S/C(=N/N=C/c2ccccc2)NC1=O
",0.1931,0.5543471228679999,3.4060571973368843
"Cn1nnnc1SCC(=O)Nc1ccccc1Oc1cccc(F)c1
",2.8723,0.6764645428489999,2.073195466945874
"COc1ccccc1CN1C[C@@H]2C[C@@H](c3cnn(-c4ccccc4)c3)[NH+]3CCC[C@@]23C1=O
",2.4018,0.677977440845,4.922038010808375
"CC[C@@H](NC(=O)NC[C@H]1CCCS1(=O)=O)c1ccc(C)c(F)c1
",2.46162,0.862495960907,3.5139735981900686
"C[C@H]1CCN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C[C@@H]1O
",2.5834,0.91634668584,3.055199010277981
"Cc1cccc(NC(=O)C[C@H](C)[NH2+]CC2(C3CC3)CC2)c1C
",2.77414,0.794388840864,3.5933218127215003
"CC[C@H](C(=O)OC)N(C(=O)c1ccnc(Cl)c1)c1ccccc1
",3.3334,0.6108216983160001,2.7418834688931923
"COc1ccccc1N1C(=O)S[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2O)C1=O
",2.9062,0.411951734569,2.86589356936366
"C[C@H]1CCc2c(sc3ncn(Cc4cccc(Cl)c4)c(=O)c23)C1
",4.2845,0.666440788047,2.679311375361724
"CCC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(C)cc1)c1ccc(Cl)cc12
",4.3334199999999985,0.737191388031,3.3993434397091282
"CC1=C(C(=O)NNC(=O)c2[nH]c3c(c2C)C(=O)CCC3)C[C@@H](C)O1
",1.68592,0.723707332744,3.5202869238604264
"CN(C(=O)NCC1(c2ccccc2Cl)CCCCC1)C1CCS(=O)CC1
",4.0944,0.80141003255,2.973137181771353
"CCc1ccc([C@H]([NH3+])[C@@H]2CCOC3(CCCC3)C2)cc1
",3.2714,0.887063030045,4.182495245524759
"CC[C@H](CO)[NH+]1CCN([C@H]2CCCN(c3ccc(C)cc3)C2=O)CC1
",0.46182,0.831375620617,4.189661164163347
"COCc1cc(C(=O)NCc2c(F)cccc2OC(F)F)ccc1F
",3.6426,0.749705677394,2.2573422060763075
"O=C(/C=C/c1ccccc1Cl)N1CCc2ccccc2C1
",3.9381,0.7429876870300001,1.992608059272019
"Cn1cnc(CNC(=O)c2ccccc2NC(=O)OC(C)(C)C)n1
",2.0921,0.8974296085660001,2.3694579788151935
"CC1(C)[C@@H](NC(=O)[C@@H]2CCCn3ccnc32)[C@H]2CCO[C@@H]21
",1.6902,0.908397873594,4.353426703358965
"CC(C)=CCSc1nc(N)cc(=O)[nH]1
",1.4104,0.4549482732590001,3.051652245611166
"C[C@@H](O)CC(C)(C)CNC(=O)N(C)[C@H]1CCc2ccccc21
",3.1124,0.8666514943870001,3.3364035560293672
"N#C[C@H]1CN(C(=O)c2cnc(NN)c(Cl)c2)CCO1
",0.38518,0.613110064816,3.3060608678546157
"O=C(Nc1nncs1)c1csc(Cc2ccccc2F)n1
",2.9768,0.794361372967,2.380767958389294
"COc1ccc(NC(=O)N[C@H](CO)c2ccccc2)cc1OC
",2.5589,0.7634161990780001,2.2247306545440786
"COc1ccccc1-c1ccc([C@@H](C)NCCc2nc[nH]n2)cc1
",3.3736,0.68642371742,2.9590949957884973
"COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1OCC(=O)[O-]
",0.7559999999999999,0.535987433641,3.1196769162720823
"C[C@@H]1CCCC[C@@H]1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
",4.6643,0.74897832409,3.41692825521881
"CC(C)Cc1cc(C(=O)NCc2csc(N3CCOCC3)n2)n(C)n1
",1.8417,0.8535069725579999,2.6015012903478234
"COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)c(CC(N)=O)s1)CC2
",2.17352,0.690997863671,2.5428880180354434
"CSC[C@@H](CCO)NC(=O)Nc1cc(Cl)ccc1N1CCCCC1
",3.5658,0.668616149617,2.8249781826016847
"CC[NH2+][C@H](CC)c1cc(C(F)(F)F)ccc1F
",2.8789,0.7850511090800001,3.78771426814453
"C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C(=O)NCCc2cccs2)CC1
",2.0704,0.8882365154809999,3.1641411633677454
"Cc1cc(NC(=O)Nc2sc(C)c(C)c2C(=O)[O-])ccn1
",2.07586,0.911238241825,2.7152938228613195
"Nc1nc(-c2ccc(Cl)cn2)nc2c1CCCCC2
",3.0431,0.802795660016,2.361120272195846
"C[C@@H](c1cccc(Cl)c1)N(C)C(=O)C[C@H]1C[NH2+]CCO1
",1.2117,0.918981172721,4.050619400827454
"CCOC(=O)CNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
",2.44,0.817625623758,2.3164675842595135
"CCC1(CC)CCN(c2nc3ccc(N)cc3s2)C1
",3.895,0.8356444872259999,2.655523302498876
"O=C(C[NH+]1CCC(C(=O)c2ccccc2)CC1)NCCc1cccc(Cl)c1
",2.1765,0.719887066227,3.053433062429738
"CCO[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N
",0.80694,0.71264799626,4.257249652759915
"O[C@@H](Cn1ccnc1-c1ccncc1)c1cccnc1
",2.0737,0.788279005024,2.7828668454503003
"CC(C)[C@H](CO)NC(=O)CCOc1cccc(N)c1
",1.1708,0.654853540601,2.5581673990592613
"CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CC[C@H]3OCCC[C@@H]3C2)n1
",1.47578,0.773120751222,3.8926281498447306
"COc1ccc([C@@H]2CC(=O)C3=C(C2)NC2=C(C(=O)N=N2)[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC
",4.894,0.601816251813,3.6749250006136034
"O=C(N/N=C/C=C/c1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
",4.3462,0.285498165224,2.1935303042688457
"C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)[O-]
",-0.8761,0.552476645568,2.8738214926004275
"O=C(NCCCCC[NH+]1CCCCC1)c1ccc(I)cc1
",2.2601,0.534763227637,3.3495765334208194
"CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1
",2.1743,0.6023978145960001,1.874650269530328
"COc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1OC
",2.7414,0.8774139281100001,3.0157139028911164
"Nc1cc(Cl)ccc1NC(=O)CN1CCOCC1=O
",0.7195,0.814484364306,2.196783050926548
"C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)NCc1cccc(C#N)c1
",3.19828,0.881658581003,3.1359542443838
"CCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)NC3CCCC3)n2)CC1
",2.5514,0.703370989903,2.307822929278048
"C[C@H](OC(=O)c1ccc2c(c1)COC2)c1nnc(-c2cccs2)o1
",3.7463,0.652906644889,3.0053292815027826
"C[C@@H](C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2)c1cccs1
",4.1019,0.8844956050499999,3.1747356336546657
"CC[NH+]1CC[C@H](N(C)C(=O)COc2ccccc2C(F)(F)F)[C@H](C)C1
",1.8558,0.8764855428659999,4.316082491137531
"CCc1nn(C)cc1CNC(=O)N[C@@H](c1ccccc1C)C1CC1
",3.24142,0.8423259381899999,2.9815776659541537
"CC1(C)CCSC[C@H]1[NH2+]Cc1ccc(Br)s1
",3.1057,0.893406704161,4.558193084729228
"Cc1cccc(C)c1NC(=O)[C@@H](C)N1CCN(c2nccs2)CC1
",2.9091400000000003,0.918602070813,2.560787458619785
"Cc1nn(C)cc1-c1ccnc(NCc2ccon2)n1
",1.78562,0.7835163554629999,2.747120039423269
"NC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)c([N+](=O)[O-])c1
",1.9225,0.680721294022,2.3271025155284804
"Cc1cc(C[NH+]2CC[C@@H](NC(=O)OC(C)(C)C)C2)no1
",0.66492,0.869891601726,4.451114455772508
"C[C@H](CNC(=O)c1coc(C[NH+]2CCN(c3ncccn3)CC2)n1)c1ccccc1
",0.9032,0.614330089318,3.8136473833778286
"C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CCN2C)[C@H]1CCOC1
",2.0468,0.8680043268709999,3.3740813919347863
"C[C@H](c1ccccc1)[NH+]1CCC(NC(=O)c2ccc(-n3cccc3)nc2)CC1
",2.4106,0.719693854831,3.6656926043249856
"Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CC[C@H](C)[C@H](O)C1
",1.20892,0.8671450420260001,3.460708161203668
"COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
",3.5091,0.6762360251430001,1.6311332756045829
"CCOc1ncccc1C(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1
",0.3053,0.8712632012829999,3.6726350763267694
"Cc1ccc(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1[N+](=O)[O-]
",1.33392,0.642414508276,4.202842160680631
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)N1CCS[C@H](c2ccccc2)C1
",4.3987,0.693244497568,3.102025267675727
"O=S(=O)(CCCOCC(F)(F)F)c1cc2c(cc1Cl)OCCO2
",2.8539,0.711201823906,2.5725639487980096
"CC(C)CCO[C@@H]1CCN(C(=O)c2cc3cccc(F)c3o2)C1
",3.8491,0.8139182220819999,2.8395659208162702
"O=C(OCc1nc2ccccc2o1)c1occc1COc1ccccc1
",4.3568,0.461372315612,2.220922396556567
"Cc1csc([C@H](NC(=O)N2CCOC[C@H]2C2CC2)C2CC2)n1
",2.72302,0.923011783209,3.5731034071459917
"CCc1ccccc1-n1cc([O-])c(C(=O)N(C)C[C@@H](C)CC)n1
",2.6264,0.820597768415,3.301157129607477
"Cc1cc(F)ccc1[C@H](O)c1ncc[nH]1
",1.93892,0.792939365695,2.920720805107891
"CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC
",3.177,0.718143405254,3.0292376606818188
"CCc1ccc(N(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccc2)cc1
",3.6556,0.507737662774,2.7582141832071105
"N#Cc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccc(C(F)(F)F)cc2)cc1
",4.88638,0.6563400402189999,3.365493283546969
"CCCc1cc(NC(=O)C(=O)N2CCC[C@H]2C2CCC2)n(C)n1
",2.1022,0.868090323273,3.0886798631239616
"Cc1nc(CCNC(=O)[C@H](C)NC(=O)C2CCCC2)cs1
",1.80512,0.847501799642,2.555056469708763
"CC[C@@H](C)NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2
",4.4364,0.7696605999449999,3.5407861108519953
"Cc1cc2c(cc1C)[C@@H](NCCc1cccc(C(N)=O)c1)CCO2
",3.05824,0.877914209084,2.695954426945576
"Cc1ccc(NC(=O)[C@@H](C)N2CCO[C@H](c3ccccc3F)C2)c(Cl)c1
",4.18802,0.835382317766,2.878938792626608
"COc1ccc2c(c1)C(N1CCN(C(=O)c3ccc(F)cc3)CC1)=Nc1ccccc1O2
",4.4763,0.5745571788539999,2.2975443726688902
"CCC[C@@H](CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1C
",2.34242,0.4554775423920001,2.9368552228200606
"COc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1CC(O)=Nc2c(C)c(-c3ccc(C)cc3)nn21
",2.71054,0.633577241097,3.509954700955745
"CC(C)[NH+](Cc1nc2ccccc2o1)CC1CC[NH2+]CC1
",0.5945,0.8623612627200001,4.829626640910167
"O=C(NCc1cccnc1-n1cncn1)c1cc(-c2ccccc2Cl)[nH]n1
",2.6358,0.552862376304,2.498663449666648
"N#Cc1c(-c2cccc(Br)c2)csc1N
",3.63148,0.84359529546,2.402605646276444
"Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nncn2-c2ccccc2)cc1
",3.80064,0.4797025451199999,2.2360039325102363
"Cc1ccc(N(CCC#N)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1C
",3.20612,0.63048555474,2.4811144941707983
"COc1cc(OC)c(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2OC)cc1Cl
",4.13002,0.5688906498480001,2.3591814599827643
"CCCCN1C[NH+](Cc2ccco2)CN=C1[S-]
",0.5981,0.794822850044,4.844106858411406
"CC(C)C(=O)N1CCC(C[C@@H]2CC(c3ccccc3)=NO2)(C(=O)NC[C@H]2CCCO2)CC1
",3.1297,0.695680136048,3.4998811385629622
"CC(C)n1nnnc1SCC(=O)N(C)[C@H](C)c1cc2ccccc2o1
",3.3119,0.61740542509,3.0076466147883094
"CC[C@H](NC(=O)N1CCc2cc(F)ccc2C1)c1c(C)nn(C)c1C
",3.3950400000000003,0.909383442173,2.96207872181172
"Cc1cccc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
",3.54952,0.827728847295,2.7215760293690945
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)N3CCC[C@@H](O)C3)cc2)n1
",0.70192,0.714722280906,3.0106306712894684
"Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)s2)sc1C
",5.25106,0.628663793918,2.3680104263676403
"CCCNC(=O)N(CC)Cc1ccc2c(c1)OCO2
",2.3568,0.8886408908329999,2.0765027896783628
"COc1ccccc1CNC(=O)CS(=O)(=O)c1ccc(C)cc1
",2.09372,0.8821100720909999,1.8254147729738328
"Cc1cccc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)n1
",3.84122,0.7086839145630001,2.6693822781548686
"O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccco1
",3.284,0.413170072115,2.2644854873642717
"C[C@@H](NC(=O)NCc1nc(-c2cccs2)n[nH]1)[C@H]1CCCO1
",1.8999,0.7888825819580001,3.377710238721674
"COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1
",1.3699,0.627149424533,2.7884551388753445
"Cc1cccc(C)c1NC(=O)NCC1(C)Cc2ccccc2C1
",4.23004,0.839997607905,2.3405068735655514
"Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C\c2cccnc2)[nH]n1
",3.0381400000000003,0.402650555858,2.52827151492782
"COc1cccc(SCC(=O)Nc2ccc(N3CCCC3)nc2)c1
",3.4212,0.797994604595,1.9889602765174903
"O[C@@H](Cc1ccc(F)cc1Cl)c1cncc(Br)c1
",3.9127,0.8945632623459999,2.6833495738343505
"CCc1nn(C)cc1C(=O)NCCCc1nc2ccccc2[nH]1
",2.2214,0.6872286603929999,2.410912500246562
"COC(=O)c1sccc1C[NH+]1CCCC[C@H]1CCO
",0.8545,0.8007890188369999,4.588883501341487
"Cc1cccc(C)c1NC(=O)[C@H](C)N[C@H](C)c1ccc(C(F)(F)F)cc1
",5.00004,0.751151746491,2.7460837542403365
"CNS(=O)(=O)c1cc(C(=O)N[C@@H]2c3ccccc3C[C@H]2C)c(C)o1
",2.15942,0.889094495432,3.3783958000354235
"Cc1cccc(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1C
",1.7084400000000002,0.662638707345,2.5243221195614485
"O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)[C@@H]1SCCc2sccc21
",2.3579,0.896647866445,3.8910653564318274
"CC[C@H](C)N(C)C(=O)Nc1ccc(Br)cc1F
",3.8504,0.874900403053,2.548517345067607
"Cc1ccc(Oc2cnn(-c3ccc(F)cc3)c(=O)c2Nc2cccc(C(=O)N3CCCC3)c2)cc1
",5.4519199999999985,0.38196103064,2.3219785591674444
"CCCC(=O)N1CCC[C@H](C(=O)N[C@H](CC)C[NH+]2CCCC2)C1
",0.5986,0.733988541027,4.198515474775023
"C[C@@H](NC(=O)c1cc(-c2cccc(F)c2)no1)c1ccc(NC(=O)C2CC2)cc1
",4.3202,0.626093901729,2.573996510264223
"C=C(C)[C@H]1CC=C(C)C(=NNC(N)=S)C1
",2.108,0.429779143463,3.614814651261736
"CC(C)c1ccc(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1
",2.9383,0.606747034157,2.3017151124182997
"NC(=O)N1CCC([NH+]2CCCN(S(=O)(=O)c3ccccc3)CC2)CC1
",-0.491,0.78527616096,3.7861339387319703
"CCOC(=O)Cc1ccccc1NC(=O)/C=C/c1cccc(C#N)c1
",3.31578,0.637551278353,2.1264592535114204
"N#C[C@H](Cc1ccncc1)C(=O)Nc1cc(Cl)ccc1Cl
",3.70938,0.907546111494,2.613038999043836
"COc1ccc2c(c1)c1ncnc(N3C[C@H](C)C[C@@H](C)C3)c1n2C
",3.6124,0.703690871521,3.215523319574709
"CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N1C(=O)CC(=O)NC1=S
",0.4696,0.355971333936,3.0917456541457127
"CCCCS(=O)(=O)NCC1(c2cccs2)CCCCC1
",3.6695,0.811739091083,2.6117668075371867
"COc1ccc(C)cc1NC(=O)Cn1c(-c2ccccc2)ncc(C(N)=O)c1=O
",1.96492,0.668830154406,2.1279264599827634
"Cc1cc(C)c(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3ccccc32)c(C)c1
",2.90616,0.681043113924,2.7373977559541167
"Cc1cccc(Cn2c(C)cc3ccccc32)c1
",4.30644,0.597808917782,1.7248784437433944
"Cc1ccc(C)c(S(=O)(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1
",1.96876,0.875028575545,2.973277610263421
"Oc1ccc(CNc2cc(-c3ccc(F)cc3)nc3ccnn23)cc1
",3.8531,0.5760442602970001,2.208602342604461
"CC[C@@H](CO)[NH2+]Cc1ccccc1C(F)(F)F
",1.5397,0.822097820236,3.8207897196495466
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(Cl)cc2Cl)CC1
",2.6705,0.743043899865,2.2863307570428155
"CCn1c(SC/C=C(/C)Cl)nc2ccccc2c1=O
",3.6511,0.6206903412120001,2.3561757940325005
"C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCc3ccncc3)c2)C1
",2.4747,0.825172973801,2.533610651139
"CC1(C)C(NS(=O)(=O)CC[NH2+]C2CC2)C1(C)C
",0.0662,0.7299068402869999,4.202822932466673
"COc1cc([C@@H]([NH3+])Cc2cccc(Br)c2)ccc1Cl
",3.6368,0.881852571242,3.021386557259551
"O=C(NCC1CCN(c2ncccn2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.1606,0.7090643746549999,2.430969306139488
"CC(C)CN(CCC#N)C(=O)Cc1ccc(F)cc1F
",2.90558,0.797142889311,2.299192718468362
"C[NH+](CCOc1cccc(C(=O)NN)c1)CC(C)(C)O
",-1.0455,0.306984640815,3.7495034816954114
"CCOc1ccc(N[C@H]2CCC[C@@H]2C)cn1
",3.0808,0.8360564284440001,2.8723755638230486
"Cc1noc(C)c1C[NH+]1CCC[C@H]1C(=O)Nc1nccs1
",0.93394,0.89444447315,4.492393050044009
"COc1ccc(N(C)C(=O)NCC[C@@H](C)SC)cn1
",2.3776,0.871172801956,3.1407869256864807
"COC(=O)c1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccn1
",4.0199,0.546432981521,2.079895951002122
"C[C@@H]1CCCCN1S(=O)(=O)c1c[nH]c(-c2nnc(C(=O)N3CCCC3)o2)c1
",1.8638,0.8538864703110001,3.2639718899002377
"C[C@H](Cc1ccsc1)Nc1nc2ccccn2n1
",2.8339,0.7767183927949999,3.0636894693350762
"C[NH+](CC[NH+]1CCCC1)Cc1nnc(-c2ccccc2F)o1
",-0.4309,0.7901652099709999,4.808183639644577
"COc1ccc(OC)c2c1C=CC(Br)=CC2
",3.5519,0.805270458658,2.794926936886794
"Cc1ccc(-n2ncc3c(SCc4cccc(C)c4)ncnc32)cc1
",4.72464,0.378363900168,2.1557536597804354
"CC(C)(C)C(=O)N1CCOc2nc(I)ccc21
",2.4577,0.5351494572609999,3.005140494884035
"C[C@H](c1ccccc1)N(C)C(=O)c1ccc2c(c1)COCO2
",3.3863,0.854404683734,2.566015439095126
"CC(C)CC[C@@H](C)NC(=O)C(=O)Nc1cccc(F)c1
",2.7051,0.8110139065979999,2.409203481695412
"C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)CO
",0.156,0.6982770262829999,3.659406565587536
"Cc1nn(C)cc1[C@@H](C)NC(=O)Cn1c(=O)cnc2ccccc21
",1.31582,0.7928953740639999,2.7687002836349808
"CCCCOc1c(F)c(F)c(C(=O)Cl)c(F)c1F
",3.8009,0.34489875786,2.5274013507054995
"COc1cccc([C@H]2CC(=O)N3C[NH+](C4CCCCC4)CSC3=C2C#N)c1
",2.62568,0.8676647209720001,4.277082610384774
"Cc1cc(-c2csc(NC(=O)c3cc4ccccc4o3)n2)c(C)n1C
",4.76394,0.553022999961,2.3564165666208456
"C[C@H]1CC[C@H](C)[NH+](CC(=O)NCc2ccccc2[N+](=O)[O-])C1
",0.9143,0.636440871936,4.2502941900721325
"COc1c(NC(=O)C(=O)Nc2ccc(CC[NH+](C)C)cc2)c(C)nn1C
",0.00132,0.651081510308,3.144568167686846
"[NH3+][C@H](COc1ccccc1)Cc1cc(F)cc(Br)c1
",2.8202,0.8956865943719999,3.0499622708541314
"CCNC(=O)C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1
",0.2986,0.457660023382,2.1337364341098333
"CC(C)c1ccc(NC(=O)C(=O)NC[C@H]2CC[NH+](C3CC3)C2)cc1
",0.9319,0.71399863279,3.970511602143764
"O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cncn1-c1ccccc1
",2.9091,0.712612124596,2.1402776301327466
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O
",3.2661,0.704072306616,2.932443069081785
"Cc1ccc(Cn2nccc2NC(=O)Cc2csc(C(C)C)n2)o1
",3.59392,0.722938325496,2.5635334827230505
"Cc1cccc(C(C)C)c1NC(=O)C(=O)NCCCn1cc[nH+]c1
",1.87902,0.630857868863,3.184746007204714
"COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1S(N)(=O)=O
",2.3952,0.615533847799,2.0303961912550204
"CCCNC(=O)N[C@@H](c1ccccc1OC)c1nccn1C
",2.2273,0.8617468147130001,2.599777792870384
"COc1cc([C@]2(O)CCO[C@@H](C(C)C)C2)ccc1Cl
",3.3712,0.907066759392,3.2505002666274816
"C[C@H]1c2ccccc2O[C@H]1C(=O)N1CCCC1
",2.1735,0.743416547867,2.9696900459892888
"Cc1cccc(CSc2nc([O-])c3nc[nH]c3n2)c1
",2.02722,0.58507438805,2.9889225099580834
"COc1ccc(OC)c2c1CN(c1nc3sccn3c1[N+](=O)[O-])C[C@@H]2O
",2.3748,0.5510975452260001,3.3902628027433988
"O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
",3.0141,0.670937385877,2.3788232783262657
"C[C@@H](C(=O)NC[C@H](C)c1ccccc1)S(=O)(=O)[C@@H](C)c1ccccc1F
",3.6099,0.7813392260269999,3.2354644503706345
"O=P(NS(=O)(=O)c1ccccc1)(Oc1ccccc1)Oc1ccccc1
",4.231,0.587218301444,2.1827931817713537
"Cc1ccc(-c2ncco2)cc1NC(=O)Cc1c(C)[nH]c2ccccc12
",4.62094,0.541673130493,2.2961230279251983
"COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCC#N
",3.20878,0.440069801945,2.3942991479738325
"CC(C)(C)CNc1ccccc1OCc1cscn1
",4.1801,0.8544113367180001,2.304828430704003
"CC(C)OC(=O)c1cn(C)c(=O)c2ccccc12
",2.1037,0.764243630696,1.9882502768553376
"CC[C@@H](CC[NH3+])CCC(=O)N[C@@H]1CCCCC1(C)C
",2.5098,0.731888110051,3.9607626926629855
"CC(=O)OC1CC[NH+](Cc2cc(C#N)cs2)CC1
",0.73018,0.833830263163,4.113890539114086
"Cc1ccc([C@@H]2CSCCN2Cc2nc(CC(C)C)no2)o1
",3.45962,0.822386126745,3.3400484061280933
"O=C(c1cccc(Cn2cnc3ccccc3c2=O)c1)N1CCCCC1
",3.0709,0.722859394339,1.9110479105162932
"Cc1ccccc1SCC(=O)[C@@H]1CCO[C@]2(CCSC2)C1
",3.95852,0.7570559058670001,4.114073220585056
"CN[C@@]1(C(=O)OC)CC[C@H](Sc2ncccc2Br)C1
",2.6199,0.8479281501129999,3.7735706808286658
"Cc1cnc(N2CCCN(C(=O)c3ccoc3)CC2)nc1-c1ncnn1C
",1.5260200000000002,0.699335435727,2.7496644233764838
"O=C(CCc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
",3.0153,0.602864667822,1.9319195102536801
"C[C@H](Sc1nnnn1C[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1
",2.6136,0.453235031738,3.206707664124135
"C[C@H]1C[C@H]([NH3+])CN(C(=O)c2cccc(C(N)=O)c2)C1
",-0.122,0.801704448476,3.4186618050890205
"C#CCOC[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)C1
",2.067,0.600714026221,3.1613489398655212
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",2.5157,0.843062811647,3.5889495784680485
"CN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc2c(c1)OCCCO2
",3.2783,0.672319522932,2.3239390279251992
"C#CCNC(=O)Cn1nc2n(c1=O)CCCC2
",-0.8695,0.724223701573,2.6758560049174798
"CSc1ccc(CNC(=O)C2CC[NH+](C(C)C)CC2)cc1
",1.7280000000000002,0.818679421154,3.2685565278637214
"Cc1nn(C)cc1[C@H](C)NC(=O)c1ccc(N2CCCCCC2)nc1
",2.99492,0.918948069355,2.6843467231306715
"Clc1ccccc1-c1ncnn1CN1CCO[C@H](c2ccccc2)C1
",3.6295,0.698665443912,2.8172825815242746
"C[C@H]1[C@H](C)CCN1C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",3.3268,0.778415310198,3.1900893018412586
"C[NH+](C)Cc1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
",2.3371,0.754845749161,3.3084966588012015
"COc1c(Br)cc(Cl)cc1[C@@H](Cl)[C@]1(C)CCCO1
",4.9601,0.6844824332699999,3.8122476813494375
"Cc1[nH]nc(O)c1CC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
",1.02472,0.436555787247,2.6522287796331625
"O=S(=O)(Oc1ccccc1)c1ccc(Cl)nc1
",2.5027,0.633776820598,1.9653810049174805
"NC(=O)C[C@@H]1CCC[NH+](Cc2ccc(-c3cccc(Br)c3)s2)C1
",2.8479,0.799407931215,4.215005566222039
"CCOC(=O)Nc1ccc(N[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1
",3.9723,0.700351693557,2.3675325603830193
"Cc1cccc(NC(=O)CON=C2CCN(C(=O)C(C)C)CC2)c1C
",2.8929400000000003,0.827495638679,2.4079121057418607
"C#Cc1ccc(OC)c(F)c1
",1.8156,0.558462276219,2.0161880286049207
"CN(C)c1cccc([C@H]2CCCN2C(=O)NCc2ncn(C)n2)c1
",1.9278,0.936619424117,3.095713250474988
"CCc1ccc(CNC(=O)[C@H](CC)n2nc(C)c3sc4ccccc4c3c2=O)cc1
",4.74952,0.46883307826,2.8914585516213496
"O=C(CCOc1ccccc1)NNS(=O)(=O)c1cc(Cl)ccc1Cl
",2.772,0.709552221909,2.021935674254083
"C/C(=C/C(=O)NCCCc1c(C)noc1C)c1cccc(Cl)c1
",4.09714,0.615818918879,2.3561659748969106
"O=C(Cc1cccc(C(F)(F)F)c1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
",1.2201,0.78021551259,2.820328515240797
"CC[C@H](C)NC(=O)c1ccccc1NC(=O)OCCO
",1.7557,0.746084748161,2.3413226425345712
"COc1cc(C)ccc1O[C@@H](C)C(=O)Nc1cc(N2CCC(C)CC2)ncn1
",3.43592,0.805065851821,2.691662319574233
"O=C(NC[C@]1(O)CCC[NH2+]CC1)c1ccccc1Cc1ccc(Cl)cc1
",2.139,0.754069512272,3.4337017911522505
"O=C([O-])[C@H]1[NH2+][C@@H]2CC[C@H]1CC2(F)F
",-1.5141,0.5797294253459999,6.488415980800045
"C[C@H]1OCC[C@H]1C(=O)NC[C@H](O)COc1cccc(C(F)(F)F)c1
",1.9863,0.830196601182,3.4103857989755886
"O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccco1
",3.8062,0.606764566795,2.662296073997581
"CCN(Cc1cccc(C)c1)C(=O)c1cc(C(C)(C)C)nn1C
",3.68832,0.8394906627230001,2.2475923784328917
"O=C(NCCc1ccc[nH]1)[C@H]1CCC[C@@H](C(F)(F)F)C1
",3.0421,0.8685957568000001,3.2919292909373437
"O=C1NC(=O)c2ccccc2/C1=C/NCc1cc(Br)cs1
",2.9113,0.6458440562860001,2.5565790050475545
"CN1CCC[NH+](Cc2ccc(CNC3=[NH+]CCN3)cc2)CC1
",-2.4636,0.5274913682460001,4.876808439940435
"CCC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)c2cccs2)cc1
",2.8536,0.7466582673559999,2.3044118795018
"Cc1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cccc1C(=O)N1CCOCC1
",0.73822,0.80067368549,3.3461169299114006
"Cn1c2c(c(=O)[nH]c1=O)CN(C1CC1)CN2
",-0.579,0.694279069498,2.964729943879801
"C#CCn1/c(=N/C(=O)CSCC(=O)N2C[C@@H](C)C[C@@H](C)C2)sc2ccccc21
",3.0010000000000003,0.6983614570209999,3.493524802901572
"COc1ccc(NC(=S)NCCc2ccccn2)cc1
",2.6193,0.8252944017910001,1.7896847609086777
"Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccccc1F)CC(=O)N2
",4.31802,0.69618478161,2.581016192505098
"O=C(Cc1c(F)cccc1F)NCC1CC1
",2.0335,0.838232603874,1.9188858879357455
"Cc1c(F)cc(C(N)=O)cc1NC(=O)c1ncccc1C(F)(F)F
",2.89912,0.83506698724,2.3639289578361726
"CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc(F)c(F)c1
",2.7375,0.744836632688,2.4439783264776462
"CCc1c(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)[nH]c(C)c1C(C)=O
",3.53796,0.660611046319,2.5120831343951937
"CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCO[C@H](c3cccs3)C2)CC1
",1.81378,0.789876746692,3.514601746518329
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",1.5421,0.909173102909,2.8609624389641333
"C[C@@H](C(N)=O)N1CCN([C@H](C)C(=O)NCCc2ccccc2)CC1
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",2.313,0.667924034397,2.339751320559708
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",3.0341,0.630471857104,3.4438521127270816
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",3.4024,0.761287194206,2.7826523049885203
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"Cc1cc(C(=O)NCC(=O)N[C@@H](C)c2ncc(C)s2)c(C)o1
",2.26856,0.886375863362,2.9259002742599627
"CCOC(=O)[C@@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21
",2.0928,0.415274375701,4.293138264597243
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",3.2968,0.848876877077,2.9430186803392395
"C1CCC(c2noc(C3C[NH2+]C3)n2)C1
",0.3878,0.756724011042,3.5795890284688734
"CC[C@@H](C)[C@@H](O)CNC(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
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",4.1977400000000005,0.511940619507,1.991265928124477
"Cc1noc(-c2ccc(NN)nc2)n1
",0.7256199999999999,0.545962306594,2.3970878933844446
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"CC(C)COc1ccc(C(=O)NC#N)cc1
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"O=C(CNC(=O)Nc1ccc(N2CCOCC2)c(F)c1)NC1CC1
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"O=C1NC(=O)[C@@](CSc2ccccc2)(c2ccccc2)N1
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",4.5087199999999985,0.745063716196,2.0836065998969104
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",-0.6659,0.333164514719,2.304313887530377
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",1.85832,0.806781046574,2.8308772033406018
"O=Cc1cn(CC(=O)c2ccc(Cl)cc2)c2ccccc12
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",3.04662,0.83730417497,2.7352135169701164
"O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@@H]1CO
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",-0.1573,0.788048343782,3.095012890604158
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",4.0595,0.7714284700120001,2.8717285581789067
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"O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",2.5340000000000003,0.549996260656,2.092714837369954
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",4.7195,0.4322227157240001,2.8040035465897173
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",0.6702199999999999,0.86794794346,4.261477197336885
"CCc1ccc(O)c(NC(=O)[C@@H]2CCC[C@@H]([NH3+])C2)c1
",1.6938,0.731584948664,3.497525397809797
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",3.7715,0.737991105819,2.6191622256480365
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",-0.3161,0.565034830376,3.287474336447838
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",2.17444,0.86443941748,4.064444618595076
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",4.3498,0.500212044471,3.5742237819792284
"CN(C)c1ncc(CN2CCN(Cc3ccon3)CC2)s1
",1.5149,0.842445540825,2.6630229394737843
"Cc1cc(C)cc(CCNC(=O)COCC2CC2)c1
",2.3887400000000003,0.818544078224,2.0235624413474493
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",3.29334,0.8983584696320001,1.7225825471192202
"CC(C)(O)[C@@H]1CCCN1c1nccc(OCc2ccccc2)n1
",2.7953,0.913897557497,2.933671515221864
"C[NH+](C)CC[C@H]1CCCCN1C(=O)c1ccc(C(F)(F)F)nc1[O-]
",0.7033,0.889323670698,4.128647354199319
"C#CC[NH+]1CCCC[C@@H]1C(=O)Nc1ccc2oc(C)nc2c1
",1.14532,0.8463283636419999,4.400282457128268
"CC[C@@H](C)/N=C/C1C(=O)NC(=O)N(c2ccccc2C)C1=O
",2.06332,0.685718413673,3.3832243252601355
"Cc1ccncc1N[C@H](C)c1cc(F)cc(F)c1
",3.84132,0.8641584740739999,2.6114991122958884
"N[C@H](Cc1ccccc1)C(=O)N1CCn2nc(CCC(=O)NC3CC3)cc2C1
",1.0065,0.758980661021,2.913237346351252
"O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Sc2ccc(Cl)cc2)CC1
",4.4141,0.406125292101,2.567232934371628
"O=S1(=O)C[C@H](NC[C@H]2CCCO2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
",0.5336,0.768207590431,3.4648933660353936
"C[C@@H]1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2O)C[C@@H](C)O1
",2.4425,0.5060552574,3.1006641431614193
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",3.96832,0.558868135977,2.5461694107827366
"O=C(CCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
",2.154,0.7914250416769999,2.0197996028784324
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",3.18922,0.8537711928980001,2.0533464125405843
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",3.51,0.758330498259,2.2917238255590906
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",1.82414,0.8021762121699999,3.9841933784098496
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",3.0469,0.764192324898,3.667272505489088
"C[S@](=O)CCNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1F
",2.7872,0.803416520167,2.9910303331493715
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",3.5542,0.76446363822,2.8674208395352836
"O=C1C[NH+](Cc2cn(C3CCN(c4ncnc5sccc45)CC3)nn2)CCN1
",-0.361,0.6450628167979999,4.210426092875812
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",3.12222,0.700322360774,1.9678993130997195
"CCN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccn1
",3.4111,0.8606133790880001,2.509132080666141
"CCNC(=O)[C@@H]1C[C@H](NCc2cccc3ccccc23)C[NH+]1C(C)C
",1.4997,0.753441744472,4.054002990149705
"CCCC1(c2nc([C@@H]3CN(C)CCO3)no2)CC[NH2+]CC1
",0.4678,0.89230974076,4.574235468148502
"CCc1nc2sc([C@H](c3cccs3)N3CCC4(CC3)OCCO4)c([O-])n2n1
",2.4166,0.663673556798,4.271285560346652
"CC(=O)[C@@H]1CC(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)=NN1c1ccccc1
",2.6013,0.823713574677,2.7388431866035354
"CCCc1c(C(=O)[O-])nnn1[C@@H](C)[C@H](C)O
",-0.4641,0.761249419868,4.079483399465666
"CCOc1ccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
",2.2691,0.490546343785,2.3596978263335977
"CCN(CC)S(=O)(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCC[NH+]2C
",1.4983,0.84952910087,4.422594490198676
"CCc1nn(C)c(CC)c1CN1CCO[C@@H](c2ccccc2Cl)C1
",3.7718,0.799902198067,3.062067096628833
"CCC1CCC([NH3+])([C@@H]2CCOC3(CCSCC3)C2)CC1
",3.2597,0.835430044567,4.781038382853497
"CCCn1nc(C)c(C[NH+]2CCC(NC(N)=O)CC2)c1C
",0.12554,0.740506053184,3.822468554119172
"NC(=S)[C@@H]1CN(CCC[NH+]2CCCC2)CCO1
",-0.9579,0.654652460191,4.787832133136679
"CC1(C)O[C@@H](COC(=O)c2ccccc2)[C@H](C(=O)c2ccoc2)O1
",2.8394,0.615379015559,3.2900604236471067
"C[NH+](C)Cc1ccc(CNC(=O)N2CCOCC2)cc1
",-0.1271,0.8312805995199999,2.8686712609784824
"C[NH+]1CCC[C@@H](C(=O)N2CCCC2)C1
",-0.4665,0.627386946869,4.294182322996286
"COc1cccc(-c2n[nH]c(C)c2NC(=O)Nc2ccc(F)cc2)c1
",4.176819999999998,0.640520727467,2.0470544864474984
"Cc1c([C@@H](C)NC(=O)c2cccc(C#N)c2)cnn1C
",2.0912,0.930005020012,2.5767978872898176
"CS(=O)(=O)NCCNC(=O)Cc1ccccc1Cl
",0.5479,0.766018563529,1.9157755515806103
"Cc1ccc(S(=O)(=O)/N=C(\[O-])C[C@@H]2C=CCC2)c(Br)c1
",2.5613200000000003,0.471459956908,3.695640125052055
"CCOc1cccc(C(=O)Nc2ccc(F)cc2OCC(F)(F)F)c1
",4.4178,0.745567583153,1.9824739786515568
"NC(=[NH2+])C1CCN(C(=O)N[C@@H]2CCOC2)CC1
",-1.6868,0.42205287974,3.417419652759913
"CCn1nc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(=O)c2ccccc21
",3.659,0.734447437866,2.093137459192576
"S=c1[nH]c([S-])nc2nc(-c3ccccc3)c(-c3ccccc3)nc12
",4.32219,0.318548206126,2.8397728039900176
"COc1ccnc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1
",3.3271,0.886156579922,1.9825712655284795
"CCc1nn(C)cc1CNC(=O)c1cc(S(C)(=O)=O)ccc1Cl
",1.9694,0.893455013517,2.3419762494006324
"Cc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)cc1
",1.5844200000000002,0.925882286521,4.4049617059931
"COC(=O)C[C@H](NC(=O)[C@H]1CC=CCC1)c1cccc(Cl)c1
",3.4167,0.654000797146,2.9824287173196886
"O=S(=O)(Cc1cccc(Cl)c1)NCC(O)(c1cccs1)c1cccs1
",3.8185,0.5992928409130001,2.8053069241506403
"COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(F)c2)cc1Cl
",4.6048,0.674946366536,2.0641744385282905
"CCc1nn(CCOC2CCCCCC2)c(=O)c(C#N)c1CC
",2.97918,0.7489558439480001,2.59892509841762
"Cc1ccc([C@@H](Cc2cccs2)C(=O)[O-])cc1
",2.13272,0.830613311524,2.9061792681445304
"O=C(N[C@H]1CCSc2c(F)cccc21)c1c[nH]c2ccccc2c1=O
",3.6341,0.719404522253,2.832113922480616
"COc1ccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccccc2)cc1
",4.3837,0.531728509252,1.9906237127300184
"CC[NH2+][C@H](c1ccc(F)c(F)c1F)[C@H](C)c1ccncc1
",2.927,0.837024917467,3.9748510341288914
"C[C@@H](C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[NH+]1CCC[C@@H]([C@@H](C)O)C1
",1.2509,0.552538443235,4.476271034845809
"COc1ccc(-c2cc(COC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)on2)cc1
",2.7331,0.408052132285,3.481908228875551
"CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)c(F)c1F
",3.0434,0.7477658200759999,2.355364948551225
"C[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1nc(C2CCCC2)no1
",3.5262,0.854691473506,3.55615843185803
"CN(Cc1cnccn1)C(=O)c1c(Cl)cccc1Cl
",3.0556,0.8640640583429999,2.2322605545549963
"C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccco1
",2.4695,0.821133358813,2.570667993796341
"Cn1c(=O)c2c(nc3n2CC(c2ccc(Br)cc2)=NN3CCO)n(C)c1=O
",0.4128,0.6596442921500001,2.8335093464534062
"CCOC(=O)[C@H](CO)NC(=O)c1cnc2ccccc2c1
",0.8886,0.8098069752420001,2.4013970172967696
"O=C(Nc1ccccc1Br)[C@@H]1CCCN(c2ncccn2)C1
",3.0942,0.901560497606,2.472759360798424
"c1cc2cc([C@@H]3CC[NH2+]3)cnc2[nH]1
",0.5711,0.664508375411,4.304403144814824
"COc1cccc(Sc2nc3ccc(N)cc3o2)c1
",3.5698,0.720477899479,2.2663269854825594
"COc1ccc2c(CC(=O)N(Cc3ccccc3)Cc3ccco3)coc2c1
",4.8059,0.444857128233,2.194689721022888
"O=C(NCCNC(=O)C1CC1)NCc1ccc(C(F)(F)F)cc1
",2.0308,0.702432078353,1.9501463663804284
"O=c1c(Cl)coc2cc(OCc3cccc(Cl)c3)ccc12
",4.6788,0.671890136893,2.128677466586016
"CC(=O)c1ccccc1NCc1nnnn1-c1ccc(OC(F)F)cc1
",3.0784,0.6451692921509999,2.2512567243908967
"Cc1cc(NC(=O)CN2CCN(CC(=O)N3CCC[C@@H]3c3cccs3)CC2)no1
",1.96432,0.7781464543369999,2.8423899704625626
"CC(C)[C@@H](NC(=O)C1=Cc2cc(F)ccc2OC1)c1nc(C2CC2)no1
",3.3754,0.8705245087540001,3.2184472073798585
"CCc1cccc(S(=O)(=O)Nc2cccc(C(=O)N(C)C)c2)c1
",2.7516,0.910423988415,1.86123427846834
"CCN[C@H](c1ccc(C)c(C)c1)[C@H]1CN(C)CCO1
",2.28464,0.902440297926,3.2385944834411458
"CCOCCn1nc(C)cc1C(=O)N1CCc2[nH+]c[nH]c2[C@@H]1C(=O)[O-]
",-1.14028,0.698247831724,4.4719743070960005
"CC(C)C[NH+](CC(=O)N1CCNC1=O)CC(C)C
",-0.2649,0.711092697462,3.9440885029149912
"Cc1nc2cc(NC(=O)C(=O)NC[C@@H](C(C)C)N3CCOCC3)ccc2o1
",1.54772,0.7781665484070001,2.9370608141338987
"COCCN1CCN(C(=O)c2cc(C)ccc2O)CC1=O
",0.63142,0.899728962518,2.16344388568416
"CCCCCC(=O)N[C@@H]1CCCn2c(C)nnc21
",2.11792,0.81736137198,2.846436143970097
"OCCC[C@@H]1CCC[NH+]1Cc1ncc(-c2ccccc2Cl)o1
",2.3148,0.859463252669,4.288553507952442
"O=C(NCc1ccccc1)N1CCC2(CC1)[C@@H]([O-])C[C@H]2O
",0.4719,0.847980290767,3.842648428655677
"CC(C)CNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
",2.0359,0.821188976994,2.863377028031845
"COc1cccc2cc(C[NH+](C)[C@@H](C)c3ccc([S@@](C)=O)cc3)oc12
",2.9547,0.729836077613,4.23180682856481
"C[C@H]([NH2+][C@H](c1ccccc1)c1ccc(F)cc1)c1ccc(F)cn1
",3.7738,0.737484780293,3.561923103167077
"CCC[NH2+][C@@H]1COc2cc(OC/C(Cl)=C/Cl)ccc21
",2.7913,0.8714512061380001,4.339846886238748
"CC1(C)CC[NH+](CC2(CBr)CCCCCC2)C1
",3.0367,0.59692959212,4.502773498913762
"COC(=O)C[C@H]1CCN(C(=O)Nc2cc(S(N)(=O)=O)ccc2C)C1
",1.05932,0.7934556452879999,2.6280438039034597
"C[C@H](NC(=O)c1c[nH]c2ccccc2c1=O)c1ccc2c(c1)OCCO2
",2.7903,0.7564748083849999,2.57914302192148
"CCNC(=O)c1ccc(CNC(=O)c2oc3c(Cl)cccc3c2C)cc1
",4.074319999999998,0.684330498387,2.0679799636470118
"CCc1cc(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)on1
",1.33988,0.8173227710240001,2.48385783269266
"Nc1nc(-c2ccc(F)cc2)cc(-c2ccccc2F)n1
",3.671,0.759259320845,1.8858274665860149
"Cc1csc(=O)n1CC(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2
",2.8919200000000003,0.761781580987,3.1816722760006235
"Fc1cc(F)cc(NCc2ccccc2)c1
",3.5769,0.8111637081990001,1.6010554987597043
"CC(C)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
",2.418,0.7566957660539999,2.258908515537064
"CC(C)[NH+](CCNS(=O)(=O)c1ccc(F)cc1F)C(C)C
",0.9448,0.796925992505,3.2817339700825183
"CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1
",2.5424,0.827831014885,2.115802302951544
"CN(Cc1c(F)cccc1Cl)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)c(Cl)c2)C1=O
",4.2115,0.636517074869,2.8496608643413115
"Cc1cc(C)n(C(=O)CCNC(=O)c2ccccc2Cl)n1
",2.61364,0.941296151427,2.07572133926506
"CC(=O)N1c2ccc(S(=O)(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cc2C[C@@H]1C
",2.6414,0.708202927532,2.8205287904368763
"O=C(NCc1ccccn1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",3.8958,0.7153460616670001,2.2322595598428627
"CCCCO[C@H](C)C(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O
",3.1089,0.699296339903,3.1616678280074524
"O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1
",4.715,0.49105135167,2.9446254220836336
"Cc1nc([C@@H]2CCCN(C(=O)[C@@H]3COc4ccccc4O3)C2)no1
",1.92402,0.8425162272650001,3.194764211623837
"CC/[NH+]=C(/NC[C@H]1CCC[C@H]1O)N[C@@H](C)c1ccccc1C
",0.85272,0.489412555955,4.040082848901403
"CCc1ccc(O)c(NC(=O)c2n[nH]c3ccccc23)c1
",3.0832,0.637607534802,2.042469005047554
"O=C(COc1ccc(Cl)cc1Br)NC[C@H](c1ccco1)[NH+]1CCCC1
",2.6105,0.71061072329,3.8851062301729247
"COc1cc2ncn(CC(=O)Nc3ccc(C(C)(C)C)cc3)c(=O)c2cc1OC
",3.3499,0.7030443379979999,2.080858190751993
"Cc1cccc(N(Cc2cccc3ccccc23)C2=NC(=O)CS2)c1
",4.78422,0.65367027148,2.51522636789424
"CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(C[NH3+])o1
",-0.5641,0.7747384053990001,4.47382523568671
"C=CCSC1=NC(=O)[C@@H]2C(=N1)NC(=O)C[C@H]2c1cccc(F)c1F
",2.3984,0.852344128718,4.174101728435383
"Cc1nnsc1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N2CCN(C)CC2)cn1
",1.6064200000000002,0.785285825843,3.028561961735869
"CCC[NH2+][C@H](Cc1cccc2ccccc12)C(C)(C)OC
",3.1493,0.8196806186360001,3.573074983398465
"Cc1nnc2n1CCC[C@@H]2[NH2+]Cc1ccc(OC(C)C)cc1
",1.97222,0.923370171233,3.7300374171171047
"Cc1sc(C(=O)[O-])cc1S(=O)(=O)N1C[C@@H](C)[C@H](C)C1
",0.69652,0.8375022220399999,3.8513528346748194
"CNC(=O)c1ccc(NC(=O)CSCC(F)(F)F)cc1Cl
",2.9336,0.8584005150749999,2.2469644995530498
"Cc1ccc(C)c(S(=O)(=O)N2CCC(NC(=O)c3cccs3)CC2)c1
",2.94804,0.881231016085,2.1048200273854345
"COc1ccccc1[C@H](C)NC[C@H](O)c1ccc(Cl)c(F)c1
",3.8719,0.8202905232790001,2.7294834299259616
"CCCC1=C2[C@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1
",4.97312,0.5802725589509999,4.0620805410656855
"COc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C
",4.5232199999999985,0.48840301128,2.2210313813654423
"Cc1ccc2c(CC(=O)N3CCC[C@@H]4CN(C(=O)c5ccccc5F)CC[C@@H]43)cc(=O)oc2c1
",3.93632,0.5344985411850001,3.176670633057854
"CCOC(=O)[C@H](c1ccccc1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S
",4.3313,0.406267158455,2.7301136481419963
"C=CCSc1nnc(-c2cccnc2)n1C1CC1
",2.9531,0.6049443653909999,2.4257441242167666
"O=C([O-])c1[nH]nc2ncc(F)cc12
",-0.5395,0.664273562126,3.3325666730857484
"O=C(C[NH+]1CCCC1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
",0.802,0.892241060524,3.289486626120688
"CC(C)[C@H]1C[NH2+]CC[C@@H]1c1cccc2cccnc12
",2.5577,0.876002422852,4.122687603905589
"COC[C@H](NC(=O)c1ccncc1)c1ccc(F)c(F)c1
",2.4773,0.920034077783,2.5144543836592206
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCc1ccc(Cl)nc1
",3.85924,0.675652892169,2.123929892731356
"CCOC(=O)c1sc(C#N)nc1C
",1.4999,0.67874181699,2.581559750008825
"Cc1cccn2c(=S)[nH]nc12
",1.7003099999999998,0.607380837493,2.7131000881582708
"CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCC(=O)N1CCOCC1
",1.564,0.7921833197079999,2.4853604171066745
"CC(=O)c1cccc(NC(=O)CNC(=O)c2cc3ccccn3n2)c1
",1.9054,0.7003847583,2.211451236176641
"O=C(CCSc1nnnn1C1CC1)Nc1ccc(N2CCCC2=O)cc1
",2.2557,0.75121672916,2.3300110279251993
"O=C(COc1nsnc1N1CCOCC1)N(Cc1ccncc1)C1CCCCC1
",2.51,0.683744552069,2.6771051719684533
"COc1cc(CNC(=O)c2cc(C)on2)ccn1
",1.31662,0.890987889856,2.1504407653584305
"CCOc1ccccc1N1C[C@H](/C([O-])=N/c2nc(-c3ccccc3OC)n[nH]2)CC1=O
",2.3224,0.463867241892,3.3665398773739605
"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)c1C
",2.97404,0.7494266300650001,2.053083724940029
"Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2N2CCCCC2)cc1
",3.42072,0.437007981357,2.4462083527993546
"CNC(=O)NCCOCC(=O)[O-]
",-2.3181,0.4863008805870001,2.9796622344847616
"CN1/C(=C\C=C(C#N)C#N)C(C)(C)c2ccccc21
",3.27146,0.705654696173,2.8387288251813216
"Cn1cc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)c2ccccc21
",2.7048,0.666372526154,4.192343150597496
"CC(C)C[C@H](C)OC(=O)c1cnc(Oc2ccccc2)cn1
",3.8603,0.733826154314,2.6661857333170342
"CC[C@H](CS)C[NH+](C)[C@@H](C)CC#N
",0.7592800000000001,0.620492055975,5.448290235738946
"COCCNC(=O)Nc1nnc(SCc2ccccc2Cl)s1
",3.2517,0.443818972257,2.1475211593845582
"CC(C)[NH+](CC1CC[NH2+]CC1)C[C@@H](O)C(F)(F)F
",-0.8237,0.62804835416,5.8592631248345235
"Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)o1
",3.05932,0.7242253523119999,2.7990442361133905
"O=C(COc1ccccc1[N+](=O)[O-])NCCc1ccc(O)cc1
",2.0381,0.603804729225,1.8526600096602248
"CC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)cc1
",5.2426,0.340512186096,2.2031260649619675
"CCCc1n[nH]c(/N=C(\[O-])N(C)Cc2nnc(C)o2)n1
",-0.07157999999999999,0.618125997489,3.6452487624244045
"CC[C@H]1C(=O)NCC(=O)N1C[C@@H]1CN(C)CCO1
",-0.946,0.74132904,3.5350863940652935
"CCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2F)CC1
",0.5097,0.8652239802580001,3.641180343893193
"C[C@H]1C[C@@H]2CCCC[C@@H]2[NH+]1Cc1nc2cc([N+](=O)[O-])ccc2o1
",2.4719,0.696650498238,4.637831806949579
"O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1Br
",3.8129,0.7559976423100001,2.133592187964382
"CC[C@H]1CC[C@H]([NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)C1
",1.5385,0.8190417477040001,4.84564108001679
"O=C([O-])[C@@H]1C=C[C@@H](Nc2ccc3ccccc3n2)C1
",1.3413,0.847524941756,3.709410121388105
"CCOC(=O)C1CCN(C(=O)[C@H](C)N2CC[NH+](CC)CC2)CC1
",-0.603,0.714212314883,3.7747394785085766
"O=C(NCCCN1CCCC1=O)c1cccc2ccoc12
",2.1751,0.8595947095350001,2.280394692311109
"CC(C)S(=O)(=O)CC(=O)NC[C@@H](c1ccco1)[NH+](C)C
",-0.5954,0.734407535879,4.0600406369929445
"CC(C)(C)C(=O)NCC(=O)N1CCC[C@@H]1c1ccccc1
",2.5124,0.927556327978,2.4568496091234096
"Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1
",3.15044,0.7661569146789999,2.9165529299114006
"CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1
",3.7156,0.808600166295,2.033059624090459
"CN(C)c1ccc(NC(=O)C[NH+]2CCC(O)CC2)cc1
",-0.2693,0.734991195192,3.420656729457372
"Cc1cccc(Oc2ncccc2NC(=O)Cc2c(C)[nH]c3ccccc23)c1C
",5.46166,0.464935408947,2.2428762282867485
"Cc1ccccc1C1=NO[C@H]([C@H]2C=C(c3ccco3)N=N2)N1
",3.07102,0.933944733862,4.216211248337059
"CCn1cc(C(=O)N2CCCC[C@H]2CNC(=O)OC(C)(C)C)cn1
",2.4224,0.915941976941,2.8266617490352512
"Cc1nc(C[C@H](CO)c2cccc(Cl)c2)sc1C
",3.73194,0.89971856796,2.8866609584497347
"COc1ccc(NC(=O)Cc2nc3nc(C)c(Cl)c(C)n3n2)c(OC)c1
",2.59294,0.7347470470049999,2.403012181771352
"Cc1cnc2nc(Cc3ccccc3Cl)[nH]c2c1
",3.51052,0.745927119269,2.240296195222685
"Cc1csc([C@H](C#N)C(=O)[C@H](NC(=O)c2ccco2)C(C)C)n1
",2.6754,0.874079678786,3.413375795992267
"O=C(CC1(O)CCCC1)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1
",2.206,0.907787815927,2.4028040709583447
"[NH3+]C[C@H]1C[C@@H]1c1cc(Cl)cs1
",1.7469,0.738276321859,4.946933984271352
"CCCCOC(=O)N1CCC[C@]2(CCC(=O)N(Cc3ccccn3)C2)C1
",3.2229,0.745717570176,3.4085064005331467
"CN(C)c1nccc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)n1
",1.9223,0.782878722204,2.4210429510021214
"COc1ccc([C@H](N[C@H](C)c2cnc3cc(C)nn3c2C)C(C)C)cc1
",4.40264,0.6836921123090001,3.1688300729216548
"CC(=O)c1cccc(NC(=O)c2cccnc2Oc2ccccc2)c1
",4.3288,0.676779145227,1.8063089284843359
"O=C(CN1CCN(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)CC1)NC1CC1
",0.2067,0.7492176047910001,3.031638313893433
"Cc1cc(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)ccc1N1CC[NH+](C)CC1
",0.81902,0.755841050466,3.642650142800601
"Cc1ccncc1NC(=O)NCC(C)(C)[NH+]1CCC[C@@H](C)C1
",1.60492,0.7982356736660001,4.278030466495949
"COc1cc(C(=O)N2CC[C@H](CSc3ccccc3)C2)cc(OC)c1C
",4.26662,0.6822231543170001,2.6240891092395686
"COc1ccc(-c2csc(CNC(=O)C3C[C@H](C)O[C@@H](C)C3)c2)cc1
",4.2435,0.833351574063,3.0844124101005086
"Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)CCc2c(C)noc2C)on1
",3.40716,0.5813573586399999,3.3959892678904566
"CN(Cc1cnccn1)Cc1cc2ccccc2s1
",3.3233,0.714203308841,2.3444129545135284
"Cc1cc(F)ccc1NC(=O)NCc1ccc([S@](C)=O)cc1
",3.19322,0.8953152911069999,2.5028067559749694
"COc1cccc(/C=N/NC(=O)CC[C@@H](O)c2ccccc2)c1O
",2.3647,0.537812430939,2.5771014857691057
"COc1c(C)cnc(CNC(=O)NCc2cccnc2OC(C)C)c1C
",2.88864,0.788444385142,2.4669487202328906
"CN(C)[C@H]([NH3+])c1ccccc1
",0.4887,0.625080449529,3.2259541764473583
"CCCN/C([O-])=C(\C#N)C(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
",2.17578,0.335721565772,2.7603661812315874
"CCc1[nH]ncc1C(=O)N1CCCN(Cc2[nH+]ccn2C(C)C)CC1
",1.5167,0.901435878736,3.4965732296761014
"Cc1ccc(CNC(=O)C2CCN(c3cccc[nH+]3)CC2)cc1F
",2.48102,0.936340487314,2.9527552120167755
"CNS(=O)(=O)c1ccc([C@@H](C)[NH2+][C@@H]2CCO[C@]3(CCSC3)C2)cc1
",1.2738,0.827205797132,5.009862152494701
"C[NH2+][C@@H]1CCC[C@@H]1CC[NH+](C)CCc1ccccn1
",-0.1092,0.729069203423,5.216562218230368
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NCc1cccnc1
",2.1939,0.37522326527,2.256822849238887
"COc1cc(C)sc1C(=O)NCCCOc1ccccc1
",3.26402,0.785569714155,1.9760513127398625
"Cc1c[nH+]ccc1N1CCN(C[C@]2(O)CCC[NH+]3CCCC[C@H]32)CC1
",-0.10658,0.827875484592,5.386977082967942
"O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
",5.6188,0.398498210986,1.5689666117757906
"Cc1nn(C)c(C)c1[C@@H](C)NC(=O)[C@@H]1CCC[NH+]1Cc1ccccc1
",1.46164,0.87373073957,4.328094960432941
"Cc1c([C@H](C)[NH2+]Cc2cc[nH]c2)oc2ccc(F)cc12
",3.03302,0.745411548257,3.974279595055736
"CN(C(=O)c1ccncc1C#CC[NH3+])c1ccccc1F
",1.0907,0.8503225707719999,3.003768783404791
"CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC(=O)O1
",1.2594,0.792560454557,3.8881186948306894
"Cc1cccc(C(=O)N[C@H]2C[C@@H]2C)c1C
",2.44164,0.785315841029,2.5273567791849882
"COCC1=C(C(=O)[O-])[C@H](C)N=N1
",-0.5089,0.593357691366,4.5381489592502735
"Cc1ccc(C)c(N[C@H]2CC(=O)N(c3ccc(O)cc3)C2=O)c1
",2.75304,0.85072470716,2.523449574662425
"CC(=O)c1cccc(O[C@H](C)C(=O)Nc2ccc(C)c(C(N)=O)c2)c1
",2.7025200000000003,0.7863444479530001,2.350373764109575
"Cc1nc(CN2CCN(C(=O)N[C@H](c3ccccc3C)C(C)C)CC2)cs1
",3.98444,0.815834932678,2.785217696724992
"Cc1cc(-c2cnc(C(C)C)nc2C2CCC(CNC(=O)c3scnc3C)CC2)on1
",5.03214,0.554877181373,2.943900381924076
"C[C@@H](CNC(=O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1)CN1CCOCC1
",0.8476,0.7511346264200001,4.2066593226116495
"CCN(CC)S(=O)(=O)N(C)Cc1nc2c(s1)CCCC2
",2.0403,0.810406926864,2.744896494692137
"COc1ccc(C(=O)NC2CC2)c(OC2CC[NH+](Cc3ccccc3Cl)CC2)c1
",2.8671,0.7251684804430001,3.148591520223728
"CC1(NC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2ccccc2C1
",2.3859,0.529916371072,3.882142708225455
"COc1ccccc1Cn1ncc2[nH]c(-c3cc4c(cc3OC)OCO4)nc21
",3.2206,0.565253108623,2.5577291206476542
"COc1ccc(NC(=O)C(=O)N/N=C/c2ccco2)cc1
",1.3769999999999998,0.5098444470310001,2.0195028512013997
"CCC[NH+]1CC[C@@H](CNc2ccc([N+](=O)[O-])c(OC)c2)C1
",1.3301,0.59438690682,4.254446192156135
"C=C1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)c1ccc(OCC)cc1
",3.7793,0.7890915469390001,2.536824984174384
"CCn1c(NC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)nc2ccccc21
",3.4126,0.578135802112,2.866978551621349
"C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccnn1Cc1ccco1
",3.0695,0.745465974657,2.6078830321000126
"CCNC(=O)C[NH2+]Cc1c[nH]nc1-c1ccc(F)cc1
",0.4153,0.7307865821100001,3.4741101273752437
"CC[C@H](NC(=O)c1ccc(CNC(N)=O)cc1)c1cc(F)ccc1F
",3.0142,0.742371004766,2.488720862279948
"COCCOC(=O)C1C(C)=NC2=CCCC(=O)[C@H]2[C@@H]1c1ccc(Cl)cc1Cl
",4.2203,0.517229594941,3.7976281036767383
"N#Cc1ccc(NCc2ccc(Cl)nc2)cc1
",3.21878,0.829479326776,1.9439884028766627
"COc1ccc(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)c(O)c1
",2.96402,0.7306537250660001,2.187436233404652
"C[C@@H]1CCCN(C(=O)C2CC[NH+]([C@H]3CCC[C@H](C4CC4)C3)CC2)C1
",2.5086,0.842157815395,4.472238945828735
"CC(C)(C)NC(=O)CN1CCN(C(=O)c2c(F)cccc2F)CC1
",1.6373,0.918549331417,2.067409845410136
"C[C@@H](CNCc1cnc(N(C)C)s1)[NH+]1CCc2ccccc2C1
",1.3284,0.846932907985,4.31198318859966
"COCc1cccc(C(=O)NCc2ccc(C)cc2)c1
",3.0714200000000003,0.894764674604,1.5596072933671472
"CC(=O)c1cccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)c1
",2.7706,0.732600622666,2.2338728492388893
"CC(C)(C)N(CC(=O)[O-])C(=O)N1CC[C@H](C[NH3+])C1
",-1.4794,0.707509023643,4.261208185945644
"COCCCOc1cccc(NC(=O)c2nccn3ccnc23)c1
",2.3969,0.6748700976,2.3238967600339753
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CC[C@H](O)C1
",1.7305,0.645105787298,2.650049911491605
"CCOc1ccc(NC(=O)c2ccc(OC)cc2)c(C)c1
",3.65462,0.887508691639,1.4919095917489873
"CCOc1c(Br)cc(C(=O)Nc2cncc(C)c2)cc1OC
",3.81212,0.8485923461730001,2.083909990225848
"CNC(=O)c1cc(OC)ccc1NC(=O)CCCn1ccnn1
",1.0652,0.8063469943430001,2.2488751575892185
"CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccn(C)c(=O)c2)C1
",-1.6353,0.7019305659489999,3.65264009679815
"COC(=O)c1sccc1S(=O)(=O)N1CC[C@H](c2ccccc2)C1
",2.7129,0.7909984837899999,2.5860279326505893
"FC(F)(F)CC[NH2+][C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",0.7868,0.766506063995,5.661251432084026
"COc1ccc([C@H](C)[C@@H](C)[NH3+])c(C)c1
",1.7375200000000002,0.7874307234379999,3.4379208261147887
"C[C@@H](c1ccncc1)[C@@H]([NH3+])c1cc2c(s1)CCCC2
",3.1086,0.905154457789,3.770741030479015
"CC[C@@H](O)CNC(=O)c1cc2ccccc2oc1=O
",1.2937,0.82205833132,2.484916020249392
"CCC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
",4.1744,0.703659627989,2.576449742816552
"COc1ccccc1C(=O)/C(C#N)=C\c1cnc(-c2ccccn2)s1
",4.00358,0.381953525569,2.549035851561257
"COc1cc(C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)ccc1OC(F)F
",5.3537,0.50284119337,2.203373113633395
"CCn1nc(C)c(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)c1C
",-0.33236,0.7767809268670001,3.998132354966141
"C[C@@H]1C[NH2+][C@H](c2cc(F)cc(F)c2)CS1
",1.7046,0.782784444214,4.605874636327845
"Cc1ccc(CC(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)cc1O
",0.8983200000000001,0.886006339534,2.9534431079748185
"C[NH+](C)C1(CNC(=O)/C(C#N)=C/c2ccco2)CCCC1
",0.76008,0.630976213676,3.7055270624139167
"CC1CC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)CC1
",2.2955,0.932993586511,3.504055848441835
"COc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)NC1CCCC1
",3.8607,0.6892816569589999,4.060578927636385
"Cc1cccc(C[S@](=O)CC(=O)N[C@@H](C)c2ccc3ccccc3c2)c1
",4.27432,0.6798780077069999,2.888899667516249
"CCN(CC(C)(C)O)C(=O)c1ccc(OC)c(F)c1
",2.0673,0.893817303856,2.1973920204475945
"COC(=O)c1sccc1NC(=O)C1(NC=O)C2CC3CC(C2)CC1C3
",2.4141,0.622319864037,4.1876127373049545
"Cc1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(C)cc2)cc1
",2.06034,0.940788148338,2.8719953698072995
"CC[NH+]1CC[C@H](N(C)CC(=O)NC(=O)NC(C)(C)C)[C@H](C)C1
",-0.1443,0.697971568692,4.654047801412742
"CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1csnn1
",2.1665,0.7924576445489999,3.6482760938350087
"O=C(c1nc([O-])c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1
",1.3714,0.759215110596,2.5222842586944303
"Cc1ccccc1NC(=O)CS(=O)(=O)C[C@@H]1CCCO1
",1.52732,0.902690200784,2.6083122729042043
"CCN(CC)C(=O)N1CCC(C(=O)NCc2cc3ccccc3o2)CC1
",3.2228,0.879577081269,2.2529107784449494
"CC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
",4.1824,0.7990860855419999,2.308539219390981
"C/C=C(/C)C(=O)NCc1cc(Br)ccc1OC(F)F
",3.6329,0.813620873662,2.4396326539317585
"CC1(C[NH2+][C@@H]2CCCC2(C)C)COC1
",1.165,0.732515309089,4.677039122198542
"O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
",4.5043,0.454314140558,2.3874867936250244
"Cc1ccccc1[C@H]1Nc2ccc(S(N)(=O)=O)cc2[C@@H]2C=CC[C@@H]12
",3.46892,0.8045337751520001,3.3568382670957035
"CCN(Cc1cc(=O)c(O)co1)Cc1ccc(Cl)s1
",3.0824,0.910387913972,2.6684039507814106
"CC(C)[C@@H](Cc1nccs1)[C@@H](C)Br
",3.7412,0.731374297962,3.6385768719283584
"CCC1CCC(C[NH2+][C@H]2CCOC3(CCSCC3)C2)CC1
",3.2110000000000003,0.8492793352570001,4.802438844156744
"Cc1ccc([C@H](C)[NH+]2CCCC[C@@H]2[C@@H]2CCCN2)cc1F
",2.38452,0.8744477050139999,4.648986703358965
"CCOc1ccc(C2=CCN(C(=O)[C@@H]3CCCN(C(=O)C(C)(C)C)C3)CC2)cc1
",3.9857,0.7437062439959999,2.838547479620072
"CNC(=O)Cc1ccc(NC(=O)c2cccnc2)cc1
",1.6224,0.893331007915,1.7198607346626922
"Cc1ccc(CC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1
",1.99402,0.908561344096,3.4287446917113864
"O=C(c1occc1Br)N1CCOC[C@@H]1C1CC1
",2.2931,0.842865460314,3.2644109989137604
"O=C(c1cn[nH]n1)N1CCC(n2cccn2)CC1
",0.4785,0.852464550899,2.712538212639231
"C[NH+](Cc1nc2ccccc2o1)[C@H]1CCCc2ccccc21
",2.9201,0.797650620936,3.8143660412364655
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
",2.8904,0.600749951668,3.2756311003189147
"CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccccc3F)cc21
",3.0851,0.895434728636,2.2906461220152767
"O=C(NC[C@H]1CCCN(C(=O)C[C@H](O)c2ccccc2)C1)c1ccccc1
",2.7787,0.82105612866,2.6903293559469046
"Cc1oc(-c2ccco2)nc1CC(=O)NC[C@@](C)(O)CN1CCOCC1
",0.98492,0.767008863498,3.132342123792583
"CCC(=O)O[C@H](C)c1ccccc1N(C)C
",2.7668,0.7279675603970001,2.679270150918853
"O=C(NCCCn1cc[nH+]c1)N1CCN(Cc2cccc3cccnc23)CC1
",1.7679,0.668834800637,3.0457528644031644
"Cc1ccc(NC(=O)N/C=C\c2ccco2)c(C)c1
",3.68884,0.855376629596,2.35255663583221
"COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccccc3C)c2)cc1
",5.03452,0.605087643863,2.5460846170743654
"Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncnc(N3CCCC[C@@H]3C)c12
",4.48002,0.559907002156,2.927616652780179
"O=C(C(=O)N1CCCC1)c1cn(Cc2ccccc2Cl)c2ccccc12
",4.1481,0.494140005852,2.105343335617506
"CC[C@H](C)C(=O)[C@@H](C)c1ccncc1
",2.8003,0.727504522262,3.0924658857493235
"COc1ccccc1-c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
",3.8555,0.60518299159,2.02913235116395
"CNS(=O)(=O)c1ccc(CNC(=O)N(C[C@H]2C[C@@H]2C)C(C)C)s1
",2.2322,0.7854742664650001,3.3911573488656237
"CCC1(O)CN(c2ncc(Cl)cc2F)C1
",1.8352,0.8480427471709999,2.643711195726993
"CNC(=O)c1ccc(NC(=O)c2n[nH]c(C3CC3)n2)cc1
",1.294,0.7967683210709999,2.27765066084938
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc3ncsc3c2)c1C
",3.45604,0.5212298304649999,2.9068354776638263
"CC1CC[NH+](CCNCc2cccs2)CC1
",1.1525,0.746440748276,3.888168442615108
"CC[NH+]1CCC[C@@H]1CN(C)c1cncc(CCl)n1
",0.7188,0.8138720568109999,4.926420421214615
"O=C(Cc1ccccc1)NCc1nc(-c2ccc(Oc3ccccc3)cc2)no1
",4.3878,0.488878024499,1.9186386245623712
"OCCCc1nc(-c2cnccn2)no1
",0.4515,0.797654627399,2.392599552370351
"CCCCNC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O
",2.2986,0.664571506972,2.168385797155969
"C[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@H]1c1ncc2c(n1)CC[NH2+]C2
",1.3662,0.8906195624429999,4.040263675473532
"COc1ccc(N2C(=O)[C@H](Cc3ccc(Cl)cc3)S/C2=C(\C#N)C(=O)NCc2ccco2)cc1
",4.68428,0.362093775807,3.0096709991869433
"CC[C@H]1CC[C@H]2CCCSC[NH+]2C1
",1.5444,0.678917935444,5.444249130713941
"Cc1sc2nc([C@@H](C)N3CCO[C@H](c4ccccc4F)C3)[nH]c(=O)c2c1C
",3.87504,0.7171862194509999,3.3454373752555293
"Cc1noc(C)c1[C@H](C)NC(=O)Nc1ccc2c(c1)CCC2
",3.66284,0.884149841222,2.7866785372872567
"CC1(C)CN(C(=O)Nc2ccccc2Cn2cccn2)CC[S@]1=O
",2.3062,0.928703551133,3.3531030694795128
"CCCOc1ccccc1C(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
",2.8979,0.735357540607,2.75966915081961
"O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
",4.3105,0.325672441691,2.4025908826328064
"c1ccc2c(c1)ccc1c3ccccc3oc21
",4.7392,0.396870952248,1.7172502922477957
"Cn1ncc(N2CC[C@H](CNC(=O)c3cccc4c3OCC4)C2)cc1=O
",0.9715,0.898224901074,3.0201245603830187
"COc1ccc([C@H](C[NH3+])N2C[C@H](C)O[C@H](C)C2)c(OC)c1
",1.096,0.895098629769,3.728591141581232
"O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc1c2CN([C@@H]2CCS(=O)(=O)C2)CO1
",3.2952,0.667494525969,3.3584890304387294
"CCC[NH2+][C@H]1c2c(Cl)cc(Cl)cc2C[C@H]1C
",3.2001,0.8452264124860001,4.424162869995137
"COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCc2ccccc21
",2.6769,0.6665497505,2.158044642770049
"CCC[C@@H](CC(=O)OC)NC(=O)c1ccon1
",1.1362,0.763446049644,2.95300271331638
"Cc1ccc(NC(=O)CCCC(=O)c2cccs2)c(C)c1
",4.3566400000000005,0.772010775884,1.889993555243123
"C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)[C@H](C)c1nc(C(C)(C)C)no1
",4.2575,0.7847492970100001,3.4461719768605787
"CC1(C)CN(C(=O)C2=NN(Cc3ccccc3)C(=O)CC2)CC[S@@]1=O
",1.5345,0.827500123652,3.4726578235795165
"CCO[C@H]1C[C@H]1C(=O)Nc1cccc(C)c1Cl
",3.01192,0.8863698373860001,3.0155280900121344
"COc1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1Cl
",4.1627,0.667674203155,2.2857692774063025
"Cc1ccc(C(=O)N/N=C/C=C/c2ccco2)cc1C
",3.32544,0.670461108429,2.290941706322611
"CC(C)CNc1nc([C@@H]2CN(C(C)C)CCO2)ns1
",2.3877,0.8998859788510001,3.3678800260549067
"N#C[C@@H]1C(SCC(=O)OCc2ccccc2)=NC(=O)C[C@@H]1c1ccccc1
",3.71538,0.7202173498989999,3.1596891192605128
"COc1ccccc1-c1ocnc1C(=O)N1CCC[C@H]1c1cc2nc(C)cc(O)n2n1
",3.38422,0.529842115126,3.393448088264193
"C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc32)C1
",4.4107,0.536533144706,2.9670427358285725
"C[C@H]([C@@H](C)S(C)(=O)=O)[NH+](C)Cc1ccc(-n2cnc3ccccc32)cc1
",1.8618,0.723254879508,4.039664477456223
"CC(C)(C)[NH+](CC(N)=O)Cc1cc[nH]c1
",-0.3166,0.648770856668,4.640132728184813
"C[C@@H]1C[C@H]1c1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)o1
",4.7468,0.416604941795,3.130026458208291
"Clc1cc(I)c(OCc2nc(-c3ccco3)no2)c2ncccc12
",4.7148,0.398113314542,2.5985648919021056
"CCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1
",3.95702,0.8373046041969999,1.76986457533933
"CC(=O)Nc1ccc(F)c(C(=O)N(C)C2(C#N)CCC2)c1
",2.30238,0.929043967172,2.462012576476125
"O=C([O-])CC[NH+]1CCC[C@H](c2nccn2Cc2cscn2)C1
",-0.7098,0.79665400288,4.9672660079524436
"COCCCC(=O)Nc1cc(/C(N)=N/O)ccc1C
",1.45462,0.240716850303,2.011200126956469
"COc1ccc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1
",4.6477,0.664005988678,1.8023966835886809
"C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+]4CCOCC4)[C@H]3c3ccncc3)ccc2O1
",0.8984,0.645241961987,4.263106750313603
"CC(C)C[C@H]1CNc2cc(F)ccc2NC1=O
",2.852,0.8225819498199999,3.0608642517779177
"O=C(c1cc(Br)ccc1F)N1CCN(c2cnccn2)CC1
",2.3406,0.8209050193340001,2.1085958846592856
"CN(C(=O)CSc1nncs1)c1ccc(Br)cn1
",2.4507,0.79664263874,2.7280099961276605
"Cc1ncccc1NC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C)C1
",4.04752,0.876328884503,2.8894251466416185
"CCNS(=O)(=O)[C@H]1CCN(C(=O)N[C@H]2CCc3c(F)cccc32)C1
",1.5362,0.867882084737,3.4089674000771746
"CCOc1ccc(C[NH+]2C[C@@H](C(=O)OC)[C@@H](C)C2)cc1
",0.9091,0.826180575943,4.208390618548837
"Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccc(Cl)c1
",2.88072,0.8690583233750001,2.8589040955999114
"Cc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1
",4.56472,0.660798191237,2.497285862935428
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
",3.9583,0.424890750543,4.2530861594960045
"C=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1
",4.2684,0.262670972913,2.260551928615328
"COCC[C@H](C)N1C(=O)[C@H]2CCCCN2C(=O)[C@H]1C
",1.0232,0.7753763855060001,3.5056320084401573
"COc1ccc(CCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc1Cl
",-0.1033,0.754415888277,3.0953082148791746
"CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CCC[C@@H]32)c(O)c1
",4.1439,0.798602767165,2.965912765229348
"CC[C@@H](C)Oc1ccc(NC(=O)C(=O)NC[C@@H](C)C#N)cc1
",2.07828,0.7904469356389999,2.9154181714139824
"COc1ccccc1Oc1ccc(NC(=O)c2csnn2)cc1
",3.5913,0.755704729019,1.9972091185536271
"C[C@@H](NC(=O)N(C)CC[NH+]1CCCC1)c1ccc(F)cc1Cl
",1.8602,0.855810563449,4.0378889753948926
"Cc1nc(S(=O)(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)cn1C
",-1.2985799999999998,0.730955069069,4.331437649154457
"C[C@@H](c1cccnc1)[NH+]1CCN([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",1.3525,0.892703930114,4.106489477558116
"Cc1cc(C[NH+]2CCC[C@@H]([C@H](O)c3nccn3C)C2)c(C)n1CC(C)C
",2.02294,0.833025098894,4.695122169763917
"CN(C)C(=O)[C@@H]1CCC[NH+]1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
",-1.5408,0.568408524468,3.9553726931192617
"COc1ccc(C)cc1[C@H](C)[NH2+]CC1CCC(C(N)=O)CC1
",1.91972,0.847818519889,3.4683036033898467
"CCN(CC)C(=O)c1csc(NC(=O)c2ccc(Cl)cc2)n1
",3.5308,0.88625161907,1.9567841390278675
"C[C@@H]([NH2+][C@@H]1CC[C@H]([NH3+])C1)c1ccco1
",0.067,0.7251743024539999,5.512160958300086
"Cc1ccc(NC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1
",2.82582,0.767065756629,2.722327377450661
"Cc1cc(OCC(=O)Nc2ccccn2)ccc1Cl
",3.06092,0.922720058612,1.7688361230116951
"CC[C@@](C)([NH3+])C(=O)N[C@@H]1CCC[C@@H]1n1cc[nH+]c1
",-0.0774,0.796004799602,5.363214490907555
"Cc1[nH]c2ccccc2c1C(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1
",2.51512,0.511566111307,2.9314482526907124
"COc1ccc(N2C(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4[C@@]3(C)C2=O)c(OC)c1
",-0.4319,0.7471131889939999,4.1819112366865365
"CC(C)C[C@@H](C[NH3+])C(=O)Nc1ccc2c(c1)OCCCO2
",1.6906,0.8741713755480001,3.151168594871737
"COc1ccc2ncc(C(=O)[O-])c(Nc3ccccc3C)c2c1
",2.65892,0.798824211838,2.3510981161691014
"CNS(=O)(=O)CC(=O)N[C@H](C)c1ccc(C)c([N+](=O)[O-])c1
",0.62962,0.60014024553,2.8152306074354456
"N#Cc1c(NC(=O)COc2ccccc2)oc(-c2ccco2)c1-c1ccco1
",4.68878,0.502010147602,2.560074524024765
"COc1cc(C(=O)Nc2ncccc2C)c([N+](=O)[O-])cc1OC
",2.56772,0.669654364805,2.0422738389079
"CCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2ccc[n+]([O-])c2)cc1
",0.9472,0.467530302759,2.74677518621688
"O=C(OCCn1nc2ccccn2c1=O)[C@H]1C[C@H]1c1ccccc1F
",1.982,0.66934850694,3.161365281173098
"CC[C@@H](C)CS(=O)(=O)c1nnc2c(Cl)cc(C(F)(F)F)cn12
",3.2213,0.8312775099590001,3.3685579930928533
"CCOC(=O)NC[C@@](C)(O)CSc1ccccc1
",2.2758,0.7793954401450001,2.769993266142043
"CS(=O)(=O)NCCNC(=O)[C@H]1CC=CCC1
",0.0081,0.54490630926,2.8622438539599986
"Cc1noc(C)c1CC(=O)Nc1ccc2c(C)n[nH]c2c1
",2.65736,0.77122655715,2.3966876882287793
"COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1
",3.0524,0.6177170100020001,2.5912496613463816
"O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",3.8599,0.420284721755,4.320698194163011
"O=C(c1n[nH]c2ccccc12)N1CCn2c(nnc2-c2ccccc2)C1
",2.4774,0.605256368511,2.303114604348776
"Cc1nc2ccc(N(C)C(=O)[C@H](C)Oc3cccc(F)c3)cc2s1
",4.1741199999999985,0.6853032101890001,2.7233138312813634
"CCNC(=O)CN1CCN(CCOc2ccc(F)cc2Cl)CC1
",1.6116,0.823859450635,1.9451011930921782
"O=C(NCc1ccccc1OC1CCCCC1)c1cnc2ccsc2c1
",4.9378,0.666205946743,2.240057061891232
"CCc1cc2c(SCC(=O)NCc3ccc(C)cc3)ncnc2s1
",3.97062,0.517094088716,2.2312401618495503
"CC(C)NS(=O)(=O)c1cc(C(=O)N(C)[C@@H]2CCC[C@H](C)C2)ccc1F
",3.1631,0.8535342693600001,3.0494726290491023
"CC(C)Cn1c(CCl)nc2cc(Cl)c(Cl)cc21
",4.7379,0.7139927210789999,2.329815411271994
"Cc1cc(C(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)c(C)n1-c1nccs1
",3.6002400000000003,0.267031085684,2.6717679233973985
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(Cn2cccn2)cc1
",3.1748,0.6163007186420001,2.94030568730785
"CC[NH+](C)[C@@H]1CCCCCCCCCC[C@@H]1[NH3+]
",1.4147,0.7415618501360001,5.115090217675554
"Cc1csc(CNC(=O)c2ccccc2SCc2csc(C)n2)n1
",4.43874,0.619446104676,2.351787987936508
"CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)c2ccc(C)o2)CC1
",3.02382,0.855567555419,2.970056030706381
"Cc1ccc2nc(N[C@@H]3CCC[C@H](C)C3)sc2c1
",4.59532,0.8158492534139999,2.8436558023493177
"CCOC(=O)c1cnc(-n2cc(C)cn2)nc1N1C[C@H](C)O[C@H](C)C1
",1.76102,0.786706123055,3.406989237217055
"Cc1cnn(C[C@@H]2CCCN2C(=O)c2cc3c(s2)CCOC3)c1
",2.63052,0.865708072302,3.2575213743179914
"CCOC(=O)[C@]1(C)C(/N=N\c2ccccc2Cl)=C([O-])C(=O)N1c1ccccc1
",3.3642,0.5587598932460001,3.5326100238660447
"C[C@H]1CCCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccnc1
",3.7389,0.677214563883,3.7536623087081855
"Cc1ccc(-c2noc(CCC(=O)N3CCC(C)CC3)n2)cc1
",3.23612,0.8554867707780001,2.0233334792675404
"Cc1cc2ncc([C@@H](C)[NH2+]CCNC(=O)c3ccccc3Cl)c(C)n2n1
",2.0539400000000003,0.6530697711819999,3.5806303475273817
"CC(=O)c1ccc(OCC(=O)NC[C@@H](C)c2cccs2)cc1
",3.2494,0.784746181961,2.4745661303393653
"CC(C)(C)C1CCC(=CC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)CC1
",3.9719,0.786650186417,3.206033827962175
"Cn1c(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2ccc(F)cc21
",3.1834,0.525826902253,2.3488814125405835
"COC(=O)C1(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CCCC1
",2.8986,0.807032929358,2.45942104949445
"COc1cc2ccccc2cc1C(=O)N/N=C\c1cccnc1
",3.0073,0.588828110992,2.0314690496672902
"Cc1c(C(=O)NC[C@@H](C)[NH+](C)C2CC2)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
",0.91524,0.5672477864450001,4.255884452770731
"CC[NH+](CC(=O)N1CCc2ccccc2C1)C[C@H]1CCOC1
",0.5126,0.877237265678,3.9995712964139813
"CN(C)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3cc4c(cc3s2)OCO4)cc1
",2.2724,0.628227478532,3.1484863404305
"O=c1c2c3c(sc2ncn1CCc1nc2c(s1)CCC2)CNCC3
",2.2916,0.781769473777,2.9032332373594656
"CCn1nc(C)c(NC(=O)N(C)[C@H](C)c2sc(C)nc2C)c1C
",3.81808,0.895194929001,3.1223747480546056
"COCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccc(C)cn3c2=O)SC1=S
",2.44142,0.498123074283,3.2331267045916863
"CC(C)CN1CCO[C@@H](CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C1
",-0.2812,0.781388570123,2.9917943318657385
"O=C(NNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-])c1cccc2ccccc12
",5.0995,0.228664619425,2.4182748358409434
"COC[C@@H](C)NC(=O)c1cccc(I)c1
",2.0559,0.866851056346,2.3660793416932577
"O=C(c1cc2cccc(Cl)c2o1)N1CC[C@@H](CN2CCOCC2)C1
",2.8805,0.848579942913,2.776187303480805
"Cc1nccn1-c1ccc([C@H](C)NC(=O)CCC(=O)c2ccccc2)cc1
",4.02102,0.623422142898,2.498070990799338
"COc1ccc(NC(=O)[C@@H](C)S(=O)(=O)c2ccc(Br)cc2)cc1
",3.2586,0.8257307209460001,2.303721964772315
"CCCn1nnnc1CN1C[C@@H]([NH+]2CCCN(C(C)=O)CC2)[C@H](C)C1
",-0.9595,0.777475571905,4.645902665122618
"CC(C)[C@@H]([NH2+][C@H](C)c1ccc(Cl)c(Cl)c1)c1nc(C2CC2)no1
",4.2755,0.8073041052609999,4.042243927860399
"CC[C@@H](NC[C@@H]1CN(C2CC2)CCO1)c1ccc2c(c1)OCCO2
",2.3617,0.866933892138,3.213792783052408
"CC(C)c1nc(C(=O)N2CCc3sccc3[C@H]2C)n[nH]1
",2.7491,0.919814202291,3.342430404772334
"COc1ccc(N2CCN(C(=O)c3ccc(C)cc3C)CC2)cc1F
",3.41354,0.839509324191,1.8798259614513668
"CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc1
",3.55732,0.462203798554,2.001936299080608
"Cc1nc(N2CCC[C@@H](C(=O)NCc3cc4ccccc4s3)C2)nc2cc(S(C)(=O)=O)ccc12
",4.08922,0.432573403989,3.0132981205192184
"COc1ccc(-c2nnc(SCC(=O)Nc3nc4c(C)cc(C)cc4s3)o2)c(OC)c1
",4.71114,0.381541222886,2.4283152420639365
"CC[C@@H](C)C(=O)NNS(=O)(=O)/C=C/c1ccccc1
",1.654,0.785563837565,2.8200141446213913
"O=C(Nc1cccc(-n2cnnc2)c1)c1cc2ccccc2oc1=O
",2.6260000000000003,0.580653804234,2.2534695712662103
"CCCn1nccc1[C@@H](N)C[NH+](C)C
",-0.5626,0.6915989790929999,4.3454237375831575
"CCCCC[C@@H](C)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
",2.7561,0.617734139689,2.725257114673587
"C[C@H](CC(=O)Nc1cccc(Cl)c1)[NH2+]C[C@@]1(O)CCc2ccccc21
",2.4545,0.740994296513,3.699058780631386
"N#Cc1ccccc1OCCSC[C@@H](O)CO
",1.02348,0.7196681452779999,2.792851383529145
"C=CC[NH+](Cc1cc(F)ccc1OC)[C@H]1CCS(=O)(=O)C1
",0.5923,0.796872212613,4.383766153492285
"Cc1nc(C(=O)N2CCC(CN(C)C(=O)OC(C)(C)C)CC2)nn1-c1ccccc1Cl
",3.94822,0.684297739703,2.558158364235881
"C[NH2+]C1(CC(=O)NCC2C(C)(C)C2(C)C)CCCCC1
",2.071,0.799488686608,3.789379946334834
"O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc([N+](=O)[O-])cc1F
",2.5158,0.655671268367,2.143207499912906
"Cc1noc(C)c1[C@@H](C)CNCc1ccccn1
",2.57974,0.877162065765,2.873751076096795
"CC(C)COCCCNC(=O)[C@@H]1CCC[NH2+]C1
",0.1387,0.641273061897,3.8286879219906838
"COc1c2c(c(NC(=O)C3CCCC3)c3c1OCO3)CC[NH+](C)C2
",1.1234,0.881582310425,4.012174001999679
"CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
",5.0092,0.4701146432810001,1.9653475906593163
"O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCC[C@H](c2ccccc2)CC1
",5.2976,0.601622616831,2.3527800339685125
"Cc1cc2nc(C)c(=O)n(CCC(=O)N3CCN(c4ccccc4F)CC3)c2cc1C
",3.19976,0.6383391681939999,2.3008904410029274
"O=C(CSC(=S)N1CCCC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1
",4.8174,0.519661031495,3.2241174882729338
"Brc1ccc(NCCCOC[C@@H]2CCOC2)nc1
",2.6992,0.78236303674,2.839708337259605
"Cc1ccc(-c2noc(CN3CCN(C(=O)c4cc5ccccc5[nH]c4=O)CC3)n2)cc1
",2.84452,0.532213176079,2.242993504182536
"Cc1ccccc1COc1ccccc1C(=O)N[C@H](C)C(N)=O
",2.17762,0.860216443476,2.2553036612008843
"C[C@@H]1CCC2=C3C(=O)N=C(/C(C#N)=C/c4ccc5c(c4)OCCO5)N=C3S[C@@H]2C1
",3.933980000000001,0.6727170591249999,4.248637757726473
"C[C@H](C[C@H](O)c1ccco1)NC(=O)Nc1cnc(-c2ccccc2)s1
",4.0368,0.598822795839,3.314876819634636
"CC1CCC(NC(=O)N(C)CC[C@@H]2CCCC[NH+]2C)CC1
",1.6638,0.820017529293,4.281939021360829
"Cc1noc(C)c1CC(=O)N1CCC[C@@H]2CN(C(=O)CCCc3ccccc3)CC[C@@H]21
",3.69634,0.690971654169,3.113483867872837
"CC(C)(C)OC(=O)N[C@@H]1CC[NH2+]C1
",-0.1532,0.618536237791,4.2396782055435684
"O=C1CCCC[C@H](CCSc2ccccc2)C1
",4.3182,0.558699860576,2.5925613450676064
"N#Cc1ccc(Nc2cccc(C(=O)N[C@H](CO)c3ccco3)c2)cc1
",3.35828,0.6230360657,2.664219329613788
"Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
",1.6427200000000002,0.513231920219,2.256764711471224
"C[C@@H](NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)c1nc2ccccc2[nH]1
",3.8341,0.6968151446799999,2.6840590027873503
"Cc1nc(C2([NH2+]CC(=O)N[C@@H](C)c3ccccc3)CCCCC2)no1
",1.97822,0.844284502595,3.6864119994036937
"Cc1ccccc1OCc1nc2cc(Cl)ccc2n1C[C@H]1CCCO1
",4.75612,0.631932942497,2.5661079425016915
"Cc1ccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2ccccc2[N+](=O)[O-])cc1
",2.06922,0.401291289155,3.717615286674083
"O=C(c1cc2c(s1)CCOC2)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F
",3.0471,0.879865276311,3.49920027575598
"NC(=O)c1cc(Cl)ccc1OCc1ccc(F)c(F)c1
",3.2961,0.924910332987,1.8230548163704583
"O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@H](O)c1ccccc1
",3.8621,0.359564065664,2.651505236060217
"CCCc1[o+]cc(-c2ccccc2)c2c1CCCC2
",5.059,0.667549276463,2.916958833634407
"COc1cc([C@@H](C)[NH2+][C@@H](C)c2nccs2)ccc1OC(C)C
",3.3245,0.8354816610160001,3.8170988145413465
"O=C(NC[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)c1cnccn1
",1.0377,0.658706184424,2.7334463647924334
"COc1cc2ncnc(Cl)c2cc1I
",2.8964,0.593595456985,2.4298509998933215
"[NH2+]=C1CCCN1c1ccc(Cl)cc1C(=O)c1ccccc1
",2.3288,0.885425057049,2.5779943896629405
"NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
",2.4821,0.774530515193,2.8001353696416955
"O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CC1
",1.2623,0.8669276005159999,2.043557081970631
"CN(C(=O)CSc1ccc(N)cn1)[C@H]1CCS(=O)(=O)C1
",0.4014,0.8260473842399999,3.0426806844926144
"Cc1csc(Sc2ccc(C(=O)Nc3cc(C)on3)cc2[N+](=O)[O-])n1
",4.05964,0.5083847824859999,2.494359807605214
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccccc1F)C(=O)C2=O
",1.5512,0.487197392442,3.9682790965484296
"O=c1ccc2cc(S(=O)(=O)N3CCC[C@@H]3C[NH+]3CCCCC3)ccc2o1
",1.0149,0.8189813306199999,3.864488868075327
"Cc1ccccc1[C@H]1C[C@H](C)N(CC(F)(F)F)C1
",3.73512,0.7575061479709999,3.1843246044263602
"O=C([C@@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCC([C@H](O)c2cccs2)CC1
",4.0611,0.7666962167910001,3.4298591964967264
"CC[C@@H](C(=O)Nc1nc(-c2ccccc2F)cs1)c1c(C)noc1C
",4.68634,0.685873104303,2.9213929884146825
"CN(CCOCC1CC1)C(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",1.0622,0.5867276279420001,3.748049345560161
"CC(C)=C[C@H]([NH3+])Cc1ccccn1
",1.2008,0.700868145455,3.6267582055435694
"Cc1ncn(C[C@@H](C)[NH2+][C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1C
",3.4653400000000003,0.647912845682,3.547147977195632
"C[C@H]1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)C[C@H]1O
",1.8069,0.899550968362,3.3937220094871074
"C[NH2+][C@H]1CCC[C@@H]1CCn1c(C)nc(C)cc1=O
",0.61214,0.866946826767,4.218585163296063
"Cc1ccc(N2CCC[C@@H](NC(=O)NCC(C)(C)CCO)C2)cc1
",2.67162,0.74683656979,2.765042419111444
"COc1ccc(Cc2n[nH]c(SCc3ccc(Cl)cc3)n2)cc1
",4.3498,0.646355336043,2.191394193180491
"C[C@@H]1CCc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1
",1.5387,0.8648083032960001,3.936497985377832
"CC(=O)Nc1ccc(C)c([N-]S(=O)(=O)c2cccc3nsnc23)c1
",3.3522199999999995,0.752989985001,3.228865639810913
"Cc1cc(OCC(=O)NCC[C@H](O)c2ccccc2)ccc1Cl
",3.26712,0.803734362474,2.31998367229556
"O=C(NCc1ccc([N+]2=CCCC2)cc1)C(=O)Nc1cccc(Cl)c1
",3.1035,0.644602564395,2.709110851561256
"O=C(NC[C@H]1CCC[C@@H](O)C1)C(=O)Nc1ccc(Cl)c(F)c1
",2.0849,0.746500111916,2.895212812019277
"C1=C[C@H]2C[C@@H]1C[C@H]2C[NH2+]CCc1nccn1Cc1ccccc1
",2.2495,0.619145027589,4.845342568504658
"O=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cc(Cl)ccc1Cl
",4.5412,0.536590209551,2.2062050298623443
"O=C1CCc2cc(F)ccc2N1CC1(CS)CCOCC1
",2.8315,0.864179679188,2.8756013127398616
"CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1ccc3c(c1)OCO3)C2
",2.5148,0.8399944847759999,2.9671459109926204
"Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
",2.71102,0.795778674009,3.168595464000626
"CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)NC(C)(C)C)nc23)CC1
",1.7384,0.589190259797,2.6273565972375845
"N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SCC(=O)[O-]
",2.76908,0.7968093682590001,2.6905216045170497
"CCc1cc(CNC(=O)N2CC=C(c3ccccc3Cl)CC2)on1
",3.8893,0.8842835570409999,2.5118314661973766
"O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc(Cl)cc1
",2.0949,0.498066186736,2.9024542781982383
"Cc1n[nH]c(C)c1NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.15164,0.637023421491,4.37527021265248
"CC(C)(NCC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1
",1.2322,0.865458875946,2.477906750405646
"COc1ccccc1[C@H]1[NH2+]CC[C@]2(O)CCCC[C@@H]12
",1.6247,0.8579399989319999,4.173511309139458
"C[C@H](NC(=O)N[C@@H]1C[C@H]1C)C(C)(C)c1ccccc1
",3.0603,0.8479800602840001,3.241978162286312
"O=c1oc2cccnc2n1CCSc1ncccc1Cl
",2.8302,0.688856685993,2.515860622977645
"CC1CCC(NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)CC1
",-0.3257,0.756131277038,3.670558097187072
"O=C1[C@H](Sc2nnc(-c3ccccc3)o2)CCN1c1ccccc1Cl
",4.2876,0.6562699489630001,2.790770323955853
"CCC[NH2+][C@@H]1[C@H](n2cc[nH+]c2CCC)CCC1(C)C
",1.9578,0.8206433248299999,5.5960615371421625
"Cc1cc(NC(=O)c2cc(Cn3cc(C)cn3)on2)c2ncccc2c1
",3.3367400000000003,0.6006083728989999,2.5060584125405843
"O=C(NCCCc1nc2ccccc2n1CC(=O)N1CCCc2ccccc21)c1ccccc1
",4.3783,0.405449598221,2.201510630884556
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1[C@@H]1CC(=O)N(C)C1=O
",-3.2131,0.531152887616,5.591348126305814
"C[C@@H](NC(=O)N1CCOCC1)c1ccc(N)cc1
",1.3716,0.7862234382179999,2.384905827228017
"CC[C@@](C)(C#CC[NH+]1CCCC1)OC(C)=O
",0.4003,0.56757022897,5.103250147666293
"O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)NCc2ccco2)c1
",4.0007,0.560098927155,2.0784160112947045
"COCCNS(=O)(=O)c1cccc(C(=O)N2CC(OC)C2)c1
",0.0821,0.736257325087,2.1314125879559866
"O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCc1ccccc1
",2.068,0.501938660586,1.7509589445714668
"Cc1cc(N2CCS[C@@H](C(C)C)C2)n2ncnc2n1
",2.01052,0.844280055919,3.6104981682900297
"CC[C@@H](NC(=O)c1ccc2c(c1)CCN2C(C)=O)c1c(C)nn(C)c1C
",2.82704,0.911723896149,2.891845236439357
"Cc1noc([C@@H](C)Nc2ccc(NC(=O)C[NH+]3CCCCCCC3)cc2)n1
",2.33862,0.7256093775810001,3.796526665893476
"CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccccc1
",4.4408,0.649204135962,2.0054282675959283
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCCCC2=O)cc1
",3.0242,0.8164554419969999,1.9222928396435959
"CC(C)OC(=O)[C@@H]1CCCN1CN1CCCCC1=O
",1.3724,0.7304199803910001,2.905648385996852
"CCCCCC[NH2+][C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.4859,0.713620432355,4.382502885429483
"O=[N+]([O-])c1ccccc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1
",2.1533,0.691616188936,3.1648187939528567
"C[C@H]([NH3+])c1ccc(O[C@@H]2CCC[C@H](S(C)(=O)=O)C2)cc1
",1.7241,0.926941827901,3.8604307484189664
"C[C@@H](c1ccccc1)N(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.3043,0.7949321639489999,2.3755976815632085
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1C(F)(F)F
",3.9067,0.825047361235,3.4752844003741914
"COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1
",3.9726,0.755818872623,2.8514728717103988
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",2.5884400000000003,0.8304295461319999,2.878926138081916
"Cn1cc(SCC[C@@H]2CCC[C@@]2([NH3+])C(=O)[O-])cn1
",-0.5670000000000001,0.755339727948,4.655760855603754
"COc1ccc(-c2nc(Cn3cnc(C(C)=O)n3)c(C)o2)c2ccccc12
",3.65422,0.490611882458,2.5582638239758837
"Cc1nsc(NCCn2cccn2)c1C(=O)[O-]
",0.12362,0.837491907312,3.226032927994402
"CCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2
",3.85514,0.681957763804,3.2341860127360422
"O=C(Nc1cccc(NC(=O)c2ccoc2)c1)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",0.75,0.674885594674,3.891013596836189
"Cc1ccccc1-n1c(S[C@@H](C)C(=O)NC2CCCC2)nnc1-c1ccncc1
",4.17712,0.5965677973619999,2.6844993111219044
"O=C1COc2cc(C(=O)NCC3CC3)ccc2N1
",1.1573,0.851125255458,2.130762937304132
"CCc1ccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2nccs2)cc1
",3.9174,0.53910170516,4.025447314526785
"CC[NH+]1CCC([C@H](C)OC(=O)c2cccn2C)CC1
",0.8852,0.83319767965,4.373356368580305
"COc1ccc(-c2nnc3s/c(=C\c4ccc(Cl)cc4)c(=O)n23)cc1OC
",3.0363,0.521528933819,2.2849245632366224
"C[C@@H](CCc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
",4.2657,0.678513448414,2.415812645348652
"Cc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCCCC2)cc1
",3.01852,0.884810061802,2.084442128118153
"Cc1cccc(N2CCN(C(=O)COc3ccc(C=O)cc3)CC2)c1C
",2.84354,0.77114467546,2.001616183850356
"O=c1[nH]nc(SC[C@H]2CCCO2)n1Cc1ccccc1
",1.8908,0.8599969725319999,2.652260065789285
"C/[NH+]=C(/NCc1ncc(C)s1)N[C@@H]1CCCN(c2ccccc2OC)C1
",0.87472,0.54386666037,3.5493282526907115
"N[C@H](c1ccsc1)C1([NH+]2CCCCC2)CCCC1
",2.1295,0.864760656828,4.679122851047703
"O=S(=O)(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)c1ccccc1Cl
",2.1142,0.7610578081300001,2.2107466096113004
"COc1cccc([C@@H]2[NH+]=C3CCC[C@@H](C)N3C2=[NH2+])c1OC
",-0.7304,0.8055821272,4.4445773525211925
"COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c(OC)c1
",4.24872,0.707919747151,2.028150458905179
"CCO[C@@H](C)c1nc(CN2CCN(C(=O)CC3=CCCCC3)CC2)cs1
",3.7753,0.658472525242,3.1198408680753267
"CSc1nccc(N2CC[C@@]3(CCC[NH+](CC4CC4)C3)C2)n1
",1.4837,0.6798318710250001,5.027633501948724
"Cc1cc(N2CCOCC2)ccc1NC(=O)N[C@@H](c1nc(C2CC2)no1)C(C)C
",3.61082,0.751263922789,2.9595207128908663
"CCN[C@]1(C#N)CC[C@H](N2CC[NH+]([C@H](C)CC)CC2)C1
",0.40978,0.782484464947,5.157952431735649
"Cn1c(=O)oc2ccc(NC(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc21
",2.327,0.887067624484,2.748880772734049
"O=C(COc1ccc2c(c1)OCO2)Nc1nnc(C2CCCCC2)s1
",3.332,0.863505776064,2.2675468702722767
"COCCC[C@H]1CCCN(c2nccc(N3CCC(O)CC3)n2)C1
",2.0807,0.807322980016,2.9009945562280564
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc3c(c2)COC3)o1
",2.43412,0.8525842448019999,2.889618701881359
"Cc1nc2cc(SCC(=O)[O-])ccc2s1
",1.44672,0.767034108468,2.871746305617103
"COc1ccc(Oc2cc(N[C@@H](C)C(=O)N3CCCC3)ccc2OC)cc1
",3.9189,0.7737665721770001,2.414925736054084
"Cc1ccc(NC(=O)CCc2ccc3ccn(C)c3c2)cc1
",4.05802,0.744537414135,1.9030925879559888
"Cc1oc(-c2ccccc2)nc1C(=O)NCCc1cn2ccccc2n1
",3.27022,0.591869270912,2.3081246311640657
"O=C(NNS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2
",2.3879,0.765522144705,2.2571059614513675
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccncc1
",3.95072,0.767489955736,2.049499181362581
"Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@]3(C)CCS(=O)(=O)C3)nc2n1
",2.34044,0.6015531940950001,3.2724100706905173
"CCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccc(OC)c3)cc12
",4.14572,0.486673732767,2.064763103794535
"O=c1ccc2ccc(OC[C@H](O)COCc3ccccc3F)cc2o1
",2.8886,0.6622661426600001,2.6500812301729244
"O=C(Cn1ccc2cc(Br)ccc21)Nc1ccc2cc[nH]c2c1
",4.5238,0.524750849281,2.2254639980025352
"CC(C)[C@@H](C[NH+](C)C)N[C@H]1CCCc2cccnc21
",1.2177,0.8454251703100001,4.186180840480335
"CN1C(=O)[C@@H](c2ccccc2)CC12CC[NH+](CCC(N)=O)CC2
",-0.0748,0.8408225914290001,4.749952778717876
"CC[C@@H](C#N)Oc1cccc(CNC(=O)CC2(O)CCCC2)c1
",2.67898,0.806678974232,3.046073849810352
"CCCCN(C(=O)NCc1ccncc1)[C@@H]1CCS(=O)(=O)C1
",1.5804,0.8687552207539999,2.8041559566420955
"CCCNC(=O)c1cccc(NC(=O)N[C@H]2CCC[C@H](C)C2)c1
",3.5266,0.759274492642,2.6267213919347867
"CCc1ccc(O)c(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)c1
",1.4217,0.822015333951,3.19825374271156
"O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)cc1
",2.3232,0.5819373869219999,2.7798112417017014
"Cn1cnc(CNC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1
",1.9515,0.898053043626,2.657015297449357
"C/C(=N\NC(=O)c1ccco1)C(C)C
",2.0413,0.593740049467,2.404617832655701
"S=C=Nc1cnn(Cc2ccccc2)c1
",2.6657,0.579504320665,2.5750478041186025
"CC[C@@](C)([NH2+]Cc1ccn(C(C)C)n1)c1nc(C)cs1
",2.6177200000000003,0.887027337687,4.195166558618489
"O=C(C1CCCC1)N1CCC[C@H]2CCC[C@H]21
",2.9677,0.659915608683,2.7366898525870145
"COc1ccc(O[C@H]2CCOC3(CCC3)C2)c(CBr)c1
",4.0706,0.744425751305,3.5206191032220566
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NCCC1CC1
",3.04996,0.655670615813,2.410901281603339
"C[C@H]1CN(C(=O)c2ccccc2SCc2ccc(C#N)cc2)CCO1
",3.71148,0.7651975848360001,2.6223389224806173
"Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3c(C)nc4sccn34)c2C)c(C)c1
",4.4925,0.384026717524,2.652760648016951
"CCOC(=O)c1cnc2c(F)cc(Cl)cc2c1O
",2.9096,0.8446130418529999,2.3636279848616173
"Cc1ccc(C)c(C[NH+]2CCC[C@@H]2c2c(C)noc2C)c1
",2.82828,0.933326378,4.341998473772824
"Cc1nc2n(n1)C[C@@H]([NH2+]Cc1nnc(C3CC3)n1C)CC2
",-0.32918000000000003,0.865310625313,4.357472075966912
"Cc1cc(C)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1
",4.31126,0.8482861522509999,2.047661169374633
"CC(C)CCSc1nnc(-c2ccc[nH]2)o1
",3.2029,0.7990738506739999,2.7974745623048527
"CCCC(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
",3.3876,0.880728649453,1.7494787202328936
"CCC1(CC)CC[NH+](Cc2cc(OC)ccc2Br)C1
",3.0527,0.8674447936920001,4.129044902687708
"N#C[C@@H](c1ccccc1)C1CCCC1
",3.4839800000000003,0.676304682948,2.6409086097071817
"Cc1cc(NC(=O)N[C@@H](C)CCCO)ccc1-n1cnnn1
",1.25322,0.753484635315,2.7845390831929637
"CC[NH+](CC)CC(=O)NCc1cc[nH+]c(N2CCCC2)c1
",-0.3582,0.747328993618,4.3032205435090916
"O=C(NC1CCCCC1)[C@@H]1Cc2ccccc2CN1C(=O)c1scc2c1OCO2
",3.4928,0.8193245122480001,3.0788208431193187
"O=C(NCCCc1nnc2n1CCCCC2)Nc1cccc2c1OCCO2
",2.53,0.787201667899,2.5273800002995603
"CS[C@H]1CC[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C1
",2.9360000000000004,0.8058279477779999,3.381154167460487
"CSc1cccc(NC(=O)CSc2nc([O-])c3c(n2)CC[NH+](Cc2ccc(F)cc2)C3)c1
",2.2832,0.408129551583,4.006096585890546
"CCOCC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2
",1.3645,0.807674409869,2.5282490087512777
"O=C(Cn1cccc1C(=O)[O-])Nc1cccc(Br)c1
",1.2528,0.931451205476,2.473967376035402
"Cc1cc(C(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c(C)n1-c1ccccc1
",4.47664,0.254202766388,2.36654933886601
"O=C(Nc1ccc(SC(F)F)cc1)c1nc(Cl)ccc1Cl
",4.9554,0.600378476069,2.1936499864799157
"CN(C(=O)COc1ccc(CC(N)=O)cc1)c1nccs1
",1.2127,0.8795441818459999,2.289778952896315
"CC[C@@H](Cc1ccccc1)NC(=O)N1CCN(CC(=O)N2CCCC2)CC1
",1.9573,0.8351187298459999,2.5048100978461374
"COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CCC3)c1
",2.777,0.6774055217,2.2565113094796665
"CN(c1cncc(C[NH2+]C2CC2)n1)C1CCCCCC1
",1.8614,0.839808016027,3.4968677847813576
"C[C@@H](CNC(=O)Nc1ccc(F)c(C(N)=O)c1)Oc1ccccc1
",2.5136,0.758001961773,2.406499365150479
"CCOc1ccc2c(c1)[C@@H](Br)[C@@H](C)C2
",3.7135,0.711169435913,3.202108831872025
"CCNC(=O)N1CC[C@H]([NH2+][C@H](CC(C)C)c2ccccc2)C1
",2.141,0.833969366708,3.8549954666993416
"O=C(C[n+]1ccc2c(c1)CCCC2)NCCC(c1ccccc1)c1ccccc1
",4.1913,0.584016233976,2.445090324025699
"CNC(=O)C[NH+]1CCC(C[NH+](C)[C@H]2CC[C@@H](C)C2)CC1
",-1.2694,0.610547177241,5.902353805362022
"Cc1csc(S(=O)(=O)CC(=O)Nc2ccc(F)c(F)c2)n1
",2.14212,0.933903554748,2.389632284399781
"CCC1(CO)CC[NH+](Cc2cc(Cl)ccc2OC[C@H]2CCCO2)CC1
",2.4652,0.776105883287,4.0540773840190765
"Cc1csc(CC(=O)N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1
",1.56142,0.636443000567,2.301481634596156
"O=C(N[C@@H](CO)c1ccco1)c1c(F)cc(Br)cc1F
",2.7837,0.8896935728650001,2.9150392858912166
"Clc1ccc(Br)cc1NCc1ccccc1C1CC1
",5.5920000000000005,0.74767840454,1.97122586660144
"CC(C)(C)[C@@H](CBr)CS(=O)(=O)c1cccc(F)c1
",3.6566,0.765162036931,2.9107839633597177
"COc1ccc(CCNc2cc(Cl)ccc2Cl)cc1
",4.6566,0.827943110395,1.621492533268107
"COc1cc(C[NH+](C)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)ccc1O
",0.8867,0.789992133296,3.7505512267678083
"C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)o1
",3.1525,0.813008031551,3.4624947406527227
"COc1nc2ccccc2cc1CNc1cccc(CN(C)C(C)=O)c1
",3.8338,0.71173199522,2.1914020466362167
"Cc1c(Cl)cccc1N1C(=O)[C@H]2CCCCN2C(=O)[C@@H]1C
",2.76462,0.795764776143,3.0454040845267683
"O=C1C[C@H]([NH2+]Cc2cccc(O)c2)CN1CC1CCCCC1
",1.6368,0.875957702333,3.671055274259962
"NC(=O)CCC(=O)c1ccc(Cl)s1
",1.8497,0.7880570981649999,2.163473156602233
"CC[C@H](C)N(C)C(=O)Nc1ccc(C)cc1
",3.25722,0.819202574359,2.249559596357136
"Cc1cc(CC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)no1
",3.70752,0.579887948747,2.1598619843325952
"Cc1cc(=O)n2cc(-c3ccccc3)nc2n1[C@H](C)C(=O)[O-]
",0.78232,0.727021791988,3.2510778782952703
"CCOc1ccccc1NC(=O)CN1C=NS(=O)(=O)c2ccccc21
",2.261,0.886521834716,2.5147210086576823
"CCCCOc1ccccc1CNc1c(C)cccc1C
",5.0944400000000005,0.685637896902,1.7807697742783226
"CC[C@]1(C)CC(=O)c2c(ccc3oc(C(=O)Nc4ccc(OC)c(OC)c4)c(C)c23)O1
",5.14462,0.587311331533,3.0660373648616486
"COc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)c5ccccc5F)CC4)n23)cc1
",4.4447,0.35037792351400004,2.3925251497479003
"Cc1ccccc1SCC(=O)N1CC[NH+](C(C)C)CC1
",1.22262,0.8546992681990001,3.3544993118749535
"COc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[NH+](C)C)cc1
",2.03404,0.673176263471,3.4843285693636608
"Cc1nc2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc2o1
",4.47912,0.716597543281,2.4431159893339327
"O=C(NCCc1nc2ccccc2n1CC(=O)N1CCOCC1)c1ccc(Br)cc1
",2.6301,0.5981289257919999,2.1471716454702854
"Cc1cc(C)cc(Nc2nc(C)cc3nn(CC(=O)NCc4ccco4)c(=O)n23)c1
",2.46926,0.5091387967600001,2.6585833540051595
"COc1ccc(/C=C/C(=O)C2=C([O-])N(C)[C@@]34CCC[C@@H]3[C@@H]2c2ccccc2O4)cc1
",3.4674,0.7173176113519999,4.599425883258514
"CC[C@@H](CSC)N(C)C(=O)[C@@H]1Cc2cccc(F)c2O1
",2.7292,0.832576602797,3.609582987241041
"CN(C)C(=O)c1ccc(Cl)cc1
",2.0418,0.655803917945,1.4121564652539895
"Cc1nnc([C@H](NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c2ccccc2)n1C
",3.44622,0.592585658337,2.919062800132893
"CCOC(=O)CS[C@H](C(=O)N1CCC(C)CC1)C(C)C
",2.5658,0.7059124064769999,2.887718866310795
"COC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1
",2.7224,0.660436033533,1.982008455597004
"Cc1ccccc1[C@H](C)NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1
",2.75462,0.8953813715569999,3.0966031976228963
"O=C(NC[C@H]1CCCC[NH+]1Cc1csc(-c2ncccn2)n1)Nc1ccccc1
",2.3592,0.5840886813880001,4.032046766159898
"CCOC(=O)/C=C/C(=O)Nc1ccc(/N=N/c2ccccc2)cc1
",4.1598,0.473140282598,2.225085646799382
"CCC[C@H](O)CNC(=O)NCC1(C)Cc2ccccc2C1
",2.2517,0.7540092076680001,3.0422697682746054
"C[C@H](CCc1ccccc1)[NH2+]Cc1ccc(-n2cncn2)cc1
",2.352,0.728885468514,3.2713073235312016
"CCOC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1
",0.74328,0.79352237064,3.746654129788825
"CNc1ccc2nc(CC[C@@H]3CCC[NH2+]C3)[nH]c2n1
",0.9056,0.7764472234299999,4.233979761696623
"CCn1ccnc(N[C@H](C)c2cc(OC)c(OC)cc2C)c1=O
",2.76192,0.882295378072,2.7457988878492365
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@H]2CCCC[C@H]21
",2.5118,0.722531677376,3.0539703076078366
"COc1ccc(Cc2cc(C(F)(F)F)c3c(N)c(C(=O)NC4CC4)sc3n2)cc1OC
",4.3975,0.55563567022,2.5713317579010404
"NS(=O)(=O)c1cccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1
",0.3991,0.73695420469,3.373874854811529
"Cc1cccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)c1
",3.38364,0.738780315427,2.342695392407453
"O[C@@H](c1ccc(Cl)cn1)c1c(F)cccc1F
",3.0949,0.8833875757100002,2.693581764052878
"Cc1cccc(C)c1OC1CCN(C(=O)NNC(=O)c2ccc(C#N)cc2)CC1
",3.07292,0.775708591883,2.346889874616912
"C[C@@H](NC(=O)COCC[NH3+])[C@H]1CCCO1
",-1.0714,0.585102029192,3.91124936160257
"CC[C@@](C)([C@H](N)Cc1ccc(F)cc1)[NH+](C)C
",1.0087,0.800149882675,3.9586129345293193
"C#CCN(CN1CCCCC1=O)[C@@H]1CCc2ccccc21
",2.5791,0.790615609525,3.1419280280476185
"[NH3+][C@@H](Cc1ccccc1Cl)[C@@H]1CCO[C@]2(CCOC2)C1
",2.0787,0.932092447498,4.5962886686269675
"Cc1n[nH]c(NC(=O)c2cc(F)cc(F)c2)c1N
",1.83082,0.767106600041,2.5942568702619297
"C#CCOc1cc(CO)cc2occc12
",1.9371,0.777659689429,2.6458282887502484
"C[C@@H](SCc1cc(-c2ccc(Cl)cc2)no1)C(=O)NC(C)(C)C
",4.5314,0.820712057973,2.761480206530555
"CCc1sc(C(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1C
",1.51942,0.826479543462,3.135024747263122
"Cc1noc(C)c1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
",0.41734,0.823911021971,2.167934830459247
"O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
",1.4804,0.7587581556370001,3.3016303165247862
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1[nH]nc(C2CC2)c1Cl
",4.2971,0.8364395228460001,3.10167581092616
"C[C@](O)(CNC(=O)NCc1cccc2ccccc12)c1ccccc1
",3.5467,0.652283643761,2.45441584555754
"CNC(=O)c1cc(Cl)ccc1NCC(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.616,0.8847918875399999,2.916727444343916
"CN(Cc1c(Cl)cccc1[N+](=O)[O-])CC1CC[NH2+]CC1
",1.6534,0.669553720642,3.4718998613255043
"CCCc1noc(CS[C@@H](C)C(=O)OC)n1
",1.8168,0.7159634285809999,2.945714133680278
"COc1nn(C)c2nc(C)c(CCC(=O)O[C@@H](C)[C@@H]3CCCO3)c(C)c12
",2.6370400000000003,0.733989657615,3.571781995998577
"CCCOc1c(Cl)cc([C@@H]2NC(=O)c3ccccc3N2)cc1OC
",3.9915,0.828825986664,2.778890852284944
"Cc1ccc(-c2nc(C)cc(N3CCCC[C@H]3C(=O)[O-])n2)cc1
",1.86924,0.870942985087,2.951427932650589
"[N-]=[N+]=NS(=O)(=O)C1CCCCC1
",1.9592,0.379681283493,3.3213051977714745
"C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",3.1054,0.759250827405,2.343578967729485
"Nc1nc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)nc(Nc2ccccc2)n1
",4.0607,0.380716334664,2.428281861724651
"CC/C(C=O)=C\c1ccc([N+](=O)[O-])o1
",2.1801,0.320162081795,3.044623500671896
"CCCCN1CCN(C(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)CC1
",4.163119999999998,0.632858823054,2.174406679762983
"CCn1cc[nH+]c1C[C@]1(C(C)C)CCC[NH2+]1
",0.6166,0.790980741865,5.715106930883075
"Cn1nccc1[C@@]1(O)CCCCC1(C)C
",2.2079,0.7702061374439999,3.547629060267365
"O=C(Cc1noc2ccccc12)NCc1n[nH]c(=O)c2ccccc12
",1.9232,0.597178468579,2.336618570212469
"Cc1ccc(Oc2ncnc3sc(C)cc23)cc1
",4.10044,0.6660615052759999,2.1478544792463534
"COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(C)c(Cl)c3)c(C)o2)c1
",4.17394,0.55920061716,2.3514523459912042
"CCCc1cc(NC(=O)c2cc(F)ccc2NC(=O)[C@H]2C[C@H]2C)n(C)n1
",3.3585,0.815627551335,3.068562711058165
"Cc1c([C@H](C)NC(=O)c2nc3ccccc3c(=O)[nH]2)oc2ccccc12
",3.46872,0.580999551984,2.852507612358071
"C[C@H]1CN(c2ccc(NC(=O)C(=O)N[C@@H]3C[C@H]3C)cc2F)C[C@@H](C)O1
",1.9024,0.822984987904,3.4414348168409936
"Cc1nc(C)n(CC[C@@H]2CCC[C@]2(N)C#N)n1
",1.3062200000000002,0.8626622384829999,4.11035820457842
"COc1ccc(-c2ncc(C(=O)N(CC(F)F)C3CC3)s2)cc1
",3.6884,0.7845102249410001,2.480954436435372
"C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1
",2.7109,0.605975247533,2.328533599884059
"CCCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12
",2.53296,0.546346779513,2.5406684837236018
"Cc1cc(C)c2nc(C3CC3)cc(C(=O)Nc3nc(C(C)C)nn3C)c2c1
",4.23324,0.722419353309,2.7253400990521595
"COc1cc2c(cc1OC)CN(Cc1ccc(Cl)cc1Cl)CC2
",4.5689,0.769251152289,1.976525571790404
"O=C(NCC1CCC1)N[C@H]1CCN(CCCc2ccccc2)C1=O
",2.3194,0.8074573834119999,2.6087499217321213
"CC1CCC(CN2CC[S@](=O)C(C)(C)C2)CC1
",2.6556,0.755047221663,3.597782746049605
"C[C@@H]1CCCN(C(=O)COc2cc(=O)n(C)c3ccccc23)C1
",2.1758,0.875106659217,2.563878346851773
"COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
",1.4743,0.6870903157539999,2.837965984242601
"Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(C(=O)C(C)C)CC2)on1
",2.63862,0.778589704381,2.7179744673970383
"COc1ccc(-c2cc(C(=O)NCCc3nc(-c4ccccc4)no3)no2)cc1
",3.3727,0.505952473362,2.147447907946564
"CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
",2.3595,0.787417915905,3.279594628951584
"C[C@@H]1OCC[C@@H]1c1nnc(CCC[NH3+])o1
",0.1365,0.789834026933,4.459784373102698
"N#Cc1ncn(-c2ccc3nnnn3n2)n1
",-1.02832,0.533690496562,3.1502420923696093
"COc1ccccc1NC(=O)OC1CC[NH2+]CC1
",0.9695,0.8531649445739999,3.1062639467019735
"COC[C@H](C)NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
",1.4583,0.813839270102,2.9101580363325734
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)C1
",1.2828,0.705572372092,3.4645653104782026
"COc1cc(OC)c(CNc2ccc(F)c(Cl)c2)cc1Br
",4.8709,0.774511179907,2.031597466586016
"Nc1nc(Cl)cc(N[C@@H]2c3ccccc3C[C@H]2O)n1
",1.7824,0.733637194669,3.212234783392768
"O=C(C=C1CCSCC1)N1CCC[C@@H](c2nnc3ccccn23)C1
",2.8887,0.781317165615,3.4685079225800166
"O=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
",2.8574,0.469905930569,1.7375240232769844
"Cn1cc(C(=O)N2CCC[C@@H](Cn3ccnn3)C2)c(-c2ccccc2)n1
",2.231,0.7253397887549999,2.9047513862939507
"O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(c2ncccn2)CC1
",0.254,0.802788089082,2.5027374591925766
"Cc1ccsc1C[NH2+][C@H]1CCO[C@@H](C(C)C)C1
",2.3235200000000003,0.8777186152240001,4.510901780683165
"Cc1cc2ncc([C@H](C)[NH2+]CCC[NH+]3C[C@@H](C)C[C@@H](C)C3)c(C)n2n1
",0.92144,0.7766576552069999,5.555710802619921
"Cc1nc2c(C(=O)[O-])cnn2c(C)c1Cc1ccccc1Br
",2.06294,0.7211099682179999,2.7822101163292525
"COc1cc2c(cc1C[NH+]1CCC(O)(c3ccc(C)cc3)CC1)OCO2
",1.79882,0.8834120749500001,3.4127968740790458
"C[C@H](c1cc2ccccc2o1)N(C)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
",3.4481,0.609586873266,2.8652502258294934
"COCCCS(=O)(=O)N1CCCC[C@@H]1[C@@H]1CCCC1=O
",1.5764,0.705157619481,3.2301358843439374
"CN(CC1CC1)C(=O)NCc1cc2ccccc2o1
",2.9842,0.906765237084,2.1689156101911853
"CCc1nnsc1C(=O)N1CCN([C@@H](C#N)C2CCCCC2)CC1
",2.33078,0.836692898266,3.2421231658792764
"COc1cccc(C(=O)N[C@@H](CN2CC[NH+](C)CC2)c2ccccc2)n1
",0.3916,0.804386330205,3.577201483459942
"Cc1ccc(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(=O)[nH]1
",2.53422,0.8801223897660001,3.16756292858652
"CNS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCc3ccccc32)c(C)o1
",2.34602,0.855357257848,2.9885349664366623
"CCNc1cc2c([nH+]n1)CCN(C(=O)Cc1cn3ccsc3n1)C2
",1.1641,0.780950228986,3.706342254539469
"Cc1cc(OCC(=O)Nc2nc(-c3ccccn3)cs2)no1
",2.5190200000000003,0.776465249664,2.3520918668021427
"COc1ccc2cc(COC(=O)Cc3cccs3)c(Cl)nc2c1
",4.2442,0.490637299482,2.2442320806661407
"CCc1nc2cc(NC(=O)[C@H]3CC[NH2+][C@@H]3C)ccc2o1
",1.3005,0.8959409970100001,3.986354941602468
"C[C@]12CO[C@]3(C(=O)Nc4ccc(Br)cn4)C[C@H]1CC[C@]23C
",3.3779,0.871650892854,5.055903971422658
"O=C(Nc1c(-c2ccccc2)nc2sccn12)c1ccccc1Cl
",4.9685,0.541121683723,2.093174342451558
"CN1C(=O)[C@H](CC(=O)N2CCOc3ccc(Cl)cc3C2)N(C)C1=O
",1.3435,0.7622394738339999,2.986423287496791
"C[C@@H]([NH2+]CC1(C)CCC1)c1cnn(C)c1
",1.2347,0.802802551311,4.271131124057234
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](O)COc2ccc(Br)cc2Br)C1
",2.5121,0.764283226162,4.633195721926604
"CC(C)[C@@H](NC(=O)CSc1n[nH]c(=O)n1C)c1ccc(F)cc1
",1.8531,0.793181638837,2.7326648219151704
"CC(C)[C@H](C)N(C(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1)C1CC1
",4.25,0.6422505520239999,3.0817397960863198
"Cc1cc(S(N)(=O)=O)sc1C(=O)N1CCC[C@H]2CCCC[C@@H]21
",2.49872,0.8954225446430001,3.199941689698976
"Cc1c(C(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)oc2ccccc12
",4.4969199999999985,0.426917923365,2.189268257943839
"Cc1cc(Cl)ccc1OCC(=O)NNC(=O)COc1ccc(Cl)cc1Cl
",3.56042,0.6877286787479999,1.9777237202328912
"C[C@@H](O)C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)CCO2
",2.3871,0.929683038317,3.018419203890163
"CC[C@H](C(N)=S)S(=O)(=O)N(C)CC(C)(C)O
",0.0836,0.6848609908840001,3.576146220823904
"C[C@H](C[NH2+]C[C@H]1CN(C)CCO1)C(N)=O
",-1.9982,0.592943246967,4.574484874869791
"C=CCn1c(SCC(=O)Nc2cccc3nsnc23)nc2sccc2c1=O
",3.3795,0.28925250044,2.642772115684176
"CCCCNC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S
",3.3333,0.448507101634,2.2007205192598214
"COc1ccc(F)cc1NCc1cc[nH]c1
",2.7745,0.826050076859,2.1965665355490014
"O=c1nc([C@@H]2COCCO2)[nH]c([O-])c1-c1ccccc1Br
",1.3609,0.89154450448,3.5816674605822967
"COc1cccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
",1.9945,0.822332297469,1.8655989075892163
"CCSCC[C@H](C)N(C)C(=O)c1cccc(OC)n1
",2.6939,0.7180307042849999,3.0573531978758286
"CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)c2sccc2Br)C1
",2.3843,0.6908819984639999,2.837535175608677
"CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccccc2F)cc1
",2.9852,0.912888611644,1.7948796768199884
"Cc1ccc(CNC(=O)NCC(=O)Nc2c(C)cccc2C)c(N(C)C)c1
",3.11576,0.7239423192059999,2.1663540283660865
"CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)CCc1nc3ccccc3s1)CC2
",3.6254,0.4114505648040001,3.2658507970750223
"CN(CCOCC1CC1)[C@@H]1CC(C)(C)CC[C@H]1[NH3+]
",1.534,0.738188512675,4.111706080093551
"C[C@@H]1SCCN(C(=O)[C@@H]2CCC(=O)O2)[C@H]1c1ccccc1
",2.3972,0.787513471564,3.622395916117041
"Cc1cc(NC(=O)NCc2nc(-c3ccccc3)cs2)ccc1N(C)C
",4.50622,0.668092521861,2.1298951859293567
"CN(C)c1ccccc1N(C)S(=O)(=O)CCC1CC1
",2.3187,0.804874428348,2.4987122919408065
"CC(C)COCC/C([O-])=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
",2.61828,0.35685247249700003,2.8904134702443063
"CCN1C(=O)N=C(N)[C@@H]1c1ccccc1OC(F)(F)F
",2.439,0.927775585581,3.232121430413361
"C[C@@H](O)CC[NH+](C)CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
",0.6861,0.608651527042,3.7452673914498615
"COc1ccc(Cl)cc1COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C
",3.7793,0.638855005755,3.052917329083473
"CC[NH2+]Cc1ccc(O[C@H](C)C(=O)NC(C)C)cc1
",1.0618,0.784858733745,3.344612961189439
"C#CCN1CCC(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)CC1
",1.4946,0.816901351743,2.8379541419701155
"COc1cccc(F)c1[C@H](C)NC(=O)N1CCOC[C@@H]1C1CC1
",2.7157,0.922767752276,3.2211516545087497
"O=C1CCCN1CCN1CCCc2c1cccc2[N+](=O)[O-]
",1.9698,0.630989996765,2.46006208197063
"CCc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1
",3.65832,0.821884156631,2.594182929192291
"C[C@H](NC(=O)N1CC[C@H](c2ccccc2)C1)c1nc(C(C)(C)C)no1
",3.6272,0.9005726722840001,3.093957369085187
"COc1cccc(CO[C@@H](C)C(=O)N2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)c1
",4.14872,0.656859248517,3.025490273283204
"COc1cc(C#N)ccc1OCCCC(=O)Nc1cc(Br)c[nH]c1=O
",2.81538,0.684045540056,2.3065011262865323
"CCc1ccc(NC(=O)Cc2nc(-c3[nH]c(C)c(C(=O)OC)c3C)cs2)cc1
",4.28524,0.5831114911640001,2.399793343479232
"CCOC(=O)C1(C)CCN(C(=O)[C@@H](O)c2ccccc2)CC1
",1.9118,0.868181009199,2.7175810308803907
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)c2cnc(-c3ccoc3)s2)C1
",3.4545,0.762437677916,3.3383224389641324
"CNC(=O)[C@H](C)N1CCCN(C[C@H](C)C[NH3+])CC1
",-0.9934,0.6978927556919999,3.5576819042693746
"O=C([O-])C1[NH+]=c2ccccc2=[NH+]1
",-5.8234,0.37480888778,5.228431606656707
"CCN(CC)C(=O)Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
",3.4178,0.821045320791,1.8107158515612591
"Cc1cnc(C(=O)N(C)[C@H]2CCN(c3ccccc3Cl)C2=O)cn1
",2.31592,0.857884601087,2.935511305448987
"C[C@@H]([NH2+]CC(=O)N1CCCCCC1)c1ccc(Cl)s1
",2.4285,0.910883785301,3.5929289375208
"COc1cccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1
",2.07778,0.8411185436399999,1.9258596868808693
"CC(C)[C@H](C#N)N1CCN(C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)CC1
",2.37368,0.8023353959530001,3.0342391164361397
"CC[NH2+]C/C=C/c1ccccc1Cl
",1.9365,0.7134575676880001,3.3837744693435465
"CN(C(=O)CN1CC[NH+](CC2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1
",1.3384,0.608292780105,3.3544266611387212
"CCN(Cc1ccc(C[NH+](C)C)cc1)C(=O)Nc1cccc(C(=O)NC)c1C
",2.0531200000000003,0.6882898549500001,2.822709242964361
"CCOc1ccc(/C=C2/SC([N-]c3ccccc3Cl)=NC2=O)cc1OC
",5.422999999999999,0.622200286844,3.0984673273014973
"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1cncc2ccccc12
",2.5848,0.7736203356839999,2.670126759977109
"Cc1nn(CC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(C)c1[N+](=O)[O-]
",0.80734,0.635605782779,3.4778789578361726
"Cc1nnn(C23C[C@H]4C[C@H](CC(C(=O)NN[C@@H]5CC(=O)N(c6cccc(C)c6C)C5=O)(C4)C2)C3)n1
",1.84676,0.501030556182,5.461311324569
"COc1ccc(C(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)s1
",4.63992,0.58451336608,2.9345760326323376
"CC1(C)Cc2occc2[C@@H]([NH2+]CC2CCS(=O)(=O)CC2)C1
",1.6813,0.930898097464,4.370965465797422
"Cc1ccc(NC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F
",2.36872,0.82019701794,2.8176588465091386
"CN(C)c1ccc(NC(=O)NC[C@H](O)c2ccccc2Cl)cc1
",3.2611,0.773663428874,2.3846224112008847
"C[C@H](Sc1nncn1C)c1nnc(-c2cccs2)o1
",2.7799,0.6848137031720001,3.095516489968351
"O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2
",3.9029,0.5761328081139999,2.818674960614805
"O=C1C[C@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)c2ccc(F)cc2N1
",-0.6775,0.71221488896,3.850640868075328
"CN(Cc1ccccc1)C(=S)Nc1ccc(Br)cc1
",4.2779,0.8087414526350001,1.745682276857849
"CC1CCC(Oc2cc(CNc3nccnc3C#N)ccn2)CC1
",3.3128800000000003,0.8924341405399999,2.663829727066941
"CCC[NH2+]C1CCC(O)([C@H]2CCCc3ccc[nH+]c32)CC1
",1.5677,0.876578954097,5.166428658564644
"CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1ccco1
",5.1099,0.221463811103,2.4613565052316333
"c1ccc2c(c1)CCCN2C[C@@H]1CC[NH2+]C1
",1.0225,0.7948045584550001,3.7794996231907683
"C[C@@H](CC1CC1)NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1
",2.2601,0.809379036929,2.999445863721673
"O=Cc1cc(Br)ccc1Nc1ccccc1
",4.0052,0.827774162359,1.860956836552344
"O=C([O-])[C@@H]1CCCN(C(=O)/C=C/c2cccc(F)c2)C1
",0.8274,0.7804282778880001,2.9726218882888187
"C[NH+](C)[C@@H](CNC(=O)Cc1cc(F)ccc1F)c1ccc(F)cc1
",1.6484,0.8326461357520001,3.356088322461825
"O=C(c1cc(Br)cs1)N1CCCC1
",2.7466,0.755857017679,2.1109125150815924
"CC/[NH+]=C(/NC[C@H](c1ccc(C)o1)N1CCOCC1)N1CC[C@@H](O)C1
",-0.92598,0.493415592222,4.045126819634636
"Nc1c(Oc2ccc(Br)cc2)ncnc1Oc1cccnc1
",3.8009,0.739769236673,2.2710442706482947
"C[C@@H](OC(=O)c1ccc(Cn2cncn2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
",3.6572,0.681800258617,4.063125910532214
"CCC[NH2+][C@@H](C)c1cnn([C@H]2CCOC3(CCCC3)C2)c1
",2.5818,0.904038222911,5.00776300620927
"CC[C@@H](CO)[NH+]1CCN([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",-0.0328,0.783159021681,4.389147224563694
"C[C@@H]1CCN(C(=O)Nc2cccc(CSC3CCOCC3)c2)C[C@H]1O
",3.3334,0.844538490126,3.2588806657884835
"Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)c(C)c1
",3.31526,0.793058945538,1.9636505768359829
"Cc1cc([C@H](Cl)C(=O)N(C)C)ccc1Br
",3.12562,0.756349071709,2.7583675506700214
"N#CCOc1ccccc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
",3.3537800000000004,0.884612656706,3.82019268494704
"O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",4.0186,0.583914137843,2.6261968232408552
"Cc1cccn2c(=O)cc(CSc3ccc(N)nc3)nc12
",2.27242,0.752416081625,2.504782851201401
"C[C@H](NC(=O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1
",2.6001,0.758382655841,3.314713494193688
"C[C@](O)(CC[C@H](O)C1CC1)c1ccccc1
",2.4452,0.7995741429150001,3.0030093734916408
"COc1cccc(C#N)c1OCc1ccccc1I
",3.750480000000001,0.752921200573,2.137841251216825
"CC(C)NC(=O)CNc1cccc(OCc2ccccc2)c1
",3.2021,0.8126930141600001,1.7044837967471975
"CN(Cc1ccccc1)C(=O)c1c(-c2ccccc2)nc2sccn2c1=O
",3.6952,0.531443229464,2.2672324707137594
"O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
",4.5121,0.460781547832,2.3646905162546723
"CCc1ccc(-c2nccn2[C@H](C)c2ccco2)nc1
",3.7098,0.703160641826,3.040241677981884
"COc1cccc(N2CC[C@H](CNC(=O)c3cnn(C(C)C)c3C)C2)c1
",3.03732,0.854573187835,2.7701315066422403
"CCn1c2ccccc2c2cc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)ccc21
",4.8646,0.413408681211,2.9851952406529154
"CCc1cc(C)c(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)o1
",4.1173199999999985,0.8543686962100001,3.3761013892813514
"C[C@H](CCc1ccccc1F)C(=O)N1CCc2ccccc2CC1
",4.0218,0.8014514980699999,2.480500423404361
"O=C(Cc1csc(N2CCCNC2=O)n1)Oc1cccc(F)c1F
",2.4891,0.676470079226,2.6090730754832308
"O=C(NCc1ccc(C(F)(F)F)cc1)c1cn[nH]c1-c1ccccc1
",4.0255,0.7232175395620001,2.017985364020628
"CCC[NH2+]Cc1c[nH]nc1-c1ccc(F)cc1C
",1.99762,0.7850218706219999,3.732149362643498
"CN(C)S(=O)(=O)c1ccc(O[C@H]2CC[C@H]([NH3+])C2)cc1
",0.4787,0.891970558902,3.501693461893753
"C[C@H](NC(=O)c1ccc(Cl)nc1)c1nc2ccccc2[nH]1
",3.1023,0.720949661006,2.535685152889989
"Fc1ccc([C@@H]2CN(C[C@H]3CC=CCC3)CCO2)cc1F
",3.6944,0.7662786463169999,3.2474917133479178
"CCCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1
",2.3941,0.577138154443,3.2276016507795706
"COc1cccc2c1OC[C@H](NS(=O)(=O)c1ccc(Cl)nc1)C2
",2.0256,0.8540292623710001,2.871052074662422
"O[C@@H](Cc1c(F)cccc1F)C1CCCCCCC1
",4.2287,0.8346661104690001,2.566544322136183
"O=C1NCCN[C@@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1
",-0.0476,0.844124430811,2.7283834033337526
"CC1(C)C[C@@H]([C@@H](CC[NH3+])c2ccccc2)CCO1
",2.6074,0.8709319531890001,3.731288294517783
"CCC[C@H]1C[C@@H]1NC(=O)CCCc1ccccn1
",2.7091,0.799723802348,2.9669691159587863
"O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)c(Cl)c1
",4.7612,0.484370239834,2.476790347769276
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1cc(C)c(C)cc1C)CC2
",1.31466,0.919298482499,5.332188619658879
"C[C@@H]1OCC[C@@H]1[C@H](O)c1cc2c(cc1Cl)OCCCO2
",2.9597,0.903091189546,3.76882720038805
"COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1
",3.5128,0.629262546377,3.17046007632677
"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1c[nH]c2nccc(Cl)c12
",4.5729,0.706433343047,2.926321179157368
"Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3ccccc3Cl)c(Oc3ccccc3)nc12
",4.9943,0.322601195719,2.4632930912246334
"Cc1ccc(C(N)=O)cc1NC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
",4.20562,0.592255223704,2.5229187088707405
"CCOC(=O)C[C@H](NC(=O)Nc1ccccc1C)c1ccc(F)cc1
",3.95012,0.753247191626,2.316163757645452
"CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2c[nH]c3ccccc23)ccc1C
",3.68802,0.618197284354,2.1448022192188763
"Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
",3.65942,0.639070305579,2.097041712856706
"CCn1c(C)cc(C(=O)CSc2nc(C)cs2)c1C
",3.86476,0.600250432591,2.355745689086648
"CC(C)NC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1
",3.1789,0.6753114793009999,2.8895123689273507
"CCOC(=O)[C@H]1C[NH2+]CCN1Cc1cc(Cl)ccn1
",0.0457,0.815889996833,3.8832084247002863
"CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CC)sc1SCC
",4.9535,0.513063393009,3.3736690327573804
"CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC)cc1)N2
",4.9204,0.7760617224420001,3.148282901872692
"C[C@@H](NC(=O)NC[C@@H](O)c1ccco1)c1ccc(C#N)cc1
",2.24508,0.7900569028290001,2.9708716453593915
"Cc1ccc(C)c(NC(=O)C[NH+]2CCC(Cn3cc[nH+]c3C(C)C)CC2)c1
",1.97604,0.806933261474,4.225928593416969
"CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccc(F)cc43)CC2)cc1
",3.7823,0.6444345670880001,2.841083274853757
"C[C@H]1CC[C@H](C)[NH+](Cc2noc(C3CC3)n2)C1
",1.1503,0.866757188039,4.8709236852177344
"CC(C)Cc1ncc(C[NH2+][C@@H](C)c2ccc(F)cc2N(C)C)s1
",3.3713,0.824609156436,3.931110975761325
"CC[C@@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)C1
",3.7623,0.8273398428919999,2.7123081532498468
"N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1
",2.66918,0.310570737808,2.538051060172787
"CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@@H](C(=O)NC4CCCCCCC4)C3)c2)no1
",3.9903,0.6466477656790001,3.0647522715092768
"COCCN(C)C(=O)Nc1cc(OC)ccc1OC
",1.8139,0.8604448007500001,1.8747755707434541
"CC[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)c1ccc(C)cc1
",2.43902,0.716250654328,2.5108770890937464
"CC[C@@H](C)Oc1cccc(NC(=O)N(C)C[C@H](O)C2CC2)c1
",3.0985,0.803252962124,3.079012786798597
"Cn1nc(C(=O)NCc2cccc(Cl)c2)cc1NC(=O)CCc1ccccc1
",3.5748,0.624873039403,2.0442821600472776
"O=C(Nc1nnc(-c2cccc(Cl)c2)s1)[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
",5.1469,0.539982476771,2.6305670857684618
"C[C@@H]1C[C@@H]([NH+](CCO)CCCO)CC(C)(C)C1
",0.4608,0.648721218253,5.109938275518738
"C[C@H](Oc1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cn1)c1ccccc1
",4.9812,0.637282518456,2.77565603692622
"Cc1sc2nc(-c3cnn(C)c3)[nH]c(=O)c2c1C
",2.0019400000000003,0.73126270624,2.53113050291499
"CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(COC)nn2c1N
",2.4591,0.648961830006,2.6011749724403788
"CN(c1ccc2cc(C#N)ccc2n1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",3.35618,0.837389364982,3.917200352682373
"CC(C)Nc1ccccc1C(=O)NC1CC1
",2.3991,0.8146780055220001,1.7491855382853956
"O=C(Cc1nc2ccsc2c(=O)[nH]1)c1cc2ccccc2o1
",3.1562,0.5815384517809999,2.5657747994944486
"O=C([C@H]1CC=CCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1
",3.7278,0.492257617626,3.6606231094474446
"C[C@@H]1CCC[C@@H](C(=O)[C@@H](C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
",3.86598,0.8611655291500001,3.762959955626703
"CC(C)CCC(=O)NCc1ccccc1Cl
",3.3924,0.8220855257699999,1.6681886851385404
"O=C(NNC(=O)c1ccnc2ccccc12)c1ccc(Cl)cc1
",2.963,0.70474107156,1.7747614512955112
"O=C(Nc1cccnc1)N(CCc1ccccc1)Cc1cccnc1
",3.7534,0.725869199274,1.981337514762922
"O=C(Nc1cccc(Br)c1)NC1(CO)CCCC1
",2.8757,0.797142911213,2.2260733445439502
"CC[C@@H](NC(=O)Nc1cccc(-c2[nH+]ccn2C)c1)c1nc(C)cs1
",3.5439199999999995,0.716333834549,3.771501869392859
"Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H]1CCCN1C(=O)c1ccc(Cl)cc1
",6.0449,0.413382178319,2.7346598185896767
"CCN(CC)C(=O)c1ccc(NC(=O)N(C)CC[C@@H](C)O)cc1Cl
",3.0566,0.779923953238,2.711537076832455
"O=C(NCc1ccc2c(c1)CCC2)C(=O)Nc1c(F)cccc1F
",2.7084,0.846443063284,2.088634840189112
"CN(C(=O)/C=C/c1cccnc1)c1cccc2ncccc12
",3.306,0.682748446816,2.2878630206482966
"O=[N+]([O-])c1c(N2CCC(Cc3ccccc3)CC2)ncnc1N1CCc2ccccc2C1
",4.4066,0.422977225174,2.4370172252109943
"C[C@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)NCc1ccco1
",4.4155,0.483942876666,2.5152011846561138
"COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(C)C)cc1
",3.5251,0.614195248232,2.005588299500358
"Cc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
",2.29534,0.6697249256059999,2.1694052544576468
"O=C(OC1CCCCC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.6866,0.7849309899789999,2.76232311636892
"O=c1c2cc3c(=O)n(-c4ccccc4Cl)ccc3nc2ccn1Cc1ccccn1
",3.7973,0.408219843151,2.4400368974596773
"CNC(=O)COc1ccccc1CN1CCO[C@@H]2CC[C@@H](OC)C[C@@H]21
",1.5797,0.853389961373,3.4188112241692066
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CSc1nccs1
",3.733,0.7617474935690001,2.849650670131368
"CCC[C@H]1CN(C(=O)c2cc(Cl)ccc2OCCOC)CCO1
",3.0063,0.707739425134,2.6248312462600563
"COc1ccc([C@H]2CCC[NH+]2CCC(=O)Nc2ccc(C(N)=O)cc2)cc1
",1.5427,0.699420568422,3.7168512955457658
"CC(=O)N[C@H](CC(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1)c1ccc(C)cc1
",0.60842,0.636681281898,3.522841538046689
"C#CCNC(=O)c1ccc(NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)nc1
",0.0748,0.538394582779,4.341643346280288
"CC[C@@H](Sc1cc(C)c2cccc(OC)c2n1)C(=O)Nc1c(C#N)cnn1-c1ccccc1
",5.1186,0.372079703464,3.0799937071521764
"CC(NC1CCCCCCC1)=C1C(=O)NC(=S)NC1=O
",1.4938,0.414012729844,2.583095465721108
"COCc1noc(C[C@@H]2CN(C(=O)C3CC[NH+](C(C)C)CC3)CCO2)n1
",-0.3108,0.768959484476,4.133862498012957
"O=C(c1nc2ccccc2s1)N(CCN1CCOCC1)c1nc2ccccc2s1
",3.885,0.470735840941,2.3978540091777543
"Cc1nc(-c2ccc(NC(=O)N[C@@H]3CC[NH+]4CCCC[C@H]34)cc2)cs1
",2.44972,0.789924226418,4.2458719196381205
"COc1ccc(CCNC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)cc1OC
",3.7594,0.461817073871,2.346825709513721
"CCCCNC(=O)[C@@H](C)[NH+]1CCC(Nc2cccc(C)[nH+]2)CC1
",0.57312,0.6558731247590001,4.836903435609168
"COc1cccc(CNc2ncnc3sc(C(=O)N(C)[C@H]4CCOC4)c(C)c23)c1
",3.48132,0.653300938557,3.011389308473948
"CC(C)(C)[C@@H](C#N)NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
",3.03267,0.737310789435,3.5876920210218577
"COCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)C(C#N)=C(N)O1
",1.8762,0.858051322779,3.0306824043327545
"C[C@@H]1CCCCN1C(=O)NCc1ccc(C#N)cc1
",2.64228,0.882051341351,2.409518681110544
"C[C@H]1C[C@@H]1c1ccc(CN(C(=O)c2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)o1
",4.3857,0.5846376760809999,3.394900627065596
"CON(C)C(=O)Cc1ccccc1SC
",1.9708,0.582499125656,2.3359308673967867
"CSCC(=O)NNC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
",1.7191,0.719626914991,2.3361101871750165
"O=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1ccccc1C(F)(F)F
",3.3826,0.852340805555,2.1455232213909987
"O=C(c1ccc(F)cc1Cl)N(CCN1CCOCC1)c1nc2c(F)cccc2s1
",4.2069,0.5758568178760001,2.394104587878964
"C[C@@H]([NH2+]CC(=O)Nc1cc(C(C)(C)C)nn1C)[C@@H](C)n1cccn1
",1.0657,0.840605225934,4.237570399282332
"C=CCS(=O)(=O)/N=C(\[O-])c1cc(F)cc(Br)c1
",1.2109,0.48121012182,3.5407219664559406
"COc1ccc(NC(=O)C(=O)N[C@H](C)c2cccc(Br)c2)cc1C
",3.5820199999999995,0.764077365386,2.383823986797488
"Cc1noc(-c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)n1
",1.19882,0.8844855387,2.1952077196931263
"COC(=O)c1ccc(Cl)cc1OC(=O)c1csc(C)n1
",3.11072,0.635163726572,2.173196354831997
"Cc1sc2nc(S[C@@H]3CCCCC3=O)n(C)c(=O)c2c1C
",3.21564,0.784547729702,3.0515084950650566
"C[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)[C@@H]1CCOC1
",1.4221,0.932180376248,3.162183516626608
"Cc1cccc(CO/N=C/c2cccc([N+](=O)[O-])c2)c1
",3.45392,0.464427511481,2.096949803488604
"C[C@H](Oc1ccc(C#N)cc1)/C([O-])=N/S(=O)(=O)Cc1ccc(F)cc1
",1.75348,0.5803216152399999,3.185445276995668
"Cc1cc([C@@](C)(O)CNC(=O)[C@H](C)Sc2ccccn2)c(C)o1
",2.7959400000000003,0.78970322132,3.4573098619263334
"CSc1ccc(NC(=O)C2CN(c3nc4ccccc4s3)C2)cc1
",4.0931,0.689290110826,2.1159057136890147
"O=C(NCCCn1cccn1)N1CCN(Cc2ccccc2)CC1
",1.8006,0.829137953453,2.0092748408264214
"CCOC(=O)c1cccc(C)c1NC(C)=O
",2.13012,0.798287869844,1.721747759784826
"Cc1nonc1Cn1nnc(N)c1C(C)(C)C
",0.8975200000000001,0.844339331977,3.1483428360211576
"N#Cc1cccc(OCCNc2ccc(N3CCOCC3)cc2C(N)=O)c1
",1.98468,0.7308063931409999,2.2641454884652408
"CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1I)C(=O)[O-]
",1.4769,0.7983287689390001,3.047400869213553
"Cc1nc2ccccc2n1CCNC(=O)/C=C/SCc1ccco1
",3.50102,0.653237017886,2.6501793973966112
"CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1ncn(-c2ccccc2)n1
",2.77142,0.737712862638,2.7880968015472614
"CCCNC(=O)c1cccc2c1N[C@@H](c1ccccc1Cl)[C@H]1CC=C[C@H]21
",5.3063,0.695106487412,3.3145020928408395
"O=C(NCCNC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1cccnc1
",1.9995,0.7033289786820001,2.6741672135476584
"C/C(=C/c1cccc(Cl)c1)C(=O)N[C@H](CO)c1ccccc1F
",3.7322,0.795590972208,2.744832266970116
"O=C(NCCc1cccs1)c1ccc[nH]c1=O
",1.4089,0.8679393975,2.1085174452628483
"O=C([C@@H]1CCC(=O)N(C2CCCCCC2)C1)N1CCc2n[nH]cc2C1
",2.2558,0.838673439172,3.3269123682129664
"O=C(NCCCn1cnc2ccccc21)N1CCCCCC1
",3.012,0.873088141422,2.026389156003324
"CCC[C@@H]1CN(C(=O)Nc2ccc(OCC[NH+]3CCCCC3)cc2)CCO1
",2.167,0.769376904136,3.740899529349397
"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+][C@@H]1CCC(=O)NC1
",-1.2771,0.5956222126780001,5.8081402276039205
"CC(C)(C)OC(=O)N1CCC[C@@H](CC2CCCCC2)[C@@H]1C(=O)[O-]
",2.7224,0.79627373561,3.5166790926955653
"CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O
",1.6324,0.585067072405,6.6735840913309055
"CC(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2Cl)CC1
",2.6558,0.8534152467020001,1.9826893726880181
"Cc1ccc([C@@H](C)NC(=O)NCC[C@H](O)C(C)C)o1
",2.35522,0.7417820821529999,3.1025969251725574
"COc1ccc([C@@H](O)[C@H](C)N[C@@H](C)c2cc(F)c(F)c(F)c2)cc1
",3.8852,0.759349570344,3.1860129103257773
"COC[C@](C)(NC(=O)Cc1cn(C)c2ccccc12)c1ccccc1
",3.3988,0.73472844663,2.800467199837062
"COc1cc(Br)c(OCC(N)=[NH2+])cc1Br
",0.7153,0.638186128349,2.9914088880346856
"CN(CCS(C)(=O)=O)C(=O)c1cccc(C(N)=S)c1
",0.4374,0.8148810176160001,2.252192328139902
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1CCCO
",1.1749,0.8136717410519999,3.602140031371581
"C[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCO3)CCO1
",2.3751,0.8893597502959999,2.9920862053041883
"CC[C@@H](C)Cn1c([C@@H](C)[NH+]2CCCCCC2)nc2ccccc21
",3.6023,0.872252176933,4.1167985732150445
"OC[C@@H]1CC[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)C1
",-0.7784,0.6981519629109999,5.947827812609787
"CCC[NH+](C)C[C@@H]1CCN(C(=O)CCc2ccsc2)C1
",1.4539,0.817205251956,4.114184091400039
"COCCn1nc(C)c(NC(=O)NCCCF)c1C
",1.62744,0.7475803368870001,2.424646280802623
"COc1ccc(Cl)cc1NC(=O)NC1CC1
",2.6325,0.8506623078030001,1.6582635103133685
"CC(=O)Nc1cc(NC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)ccc1F
",2.8066,0.691981853859,2.543476055461902
"CC(=O)C[C@H]1CCCCCN1C(=O)[C@@H]1CCS(=O)(=O)C1
",1.1714,0.794093930071,3.2015317984298512
"O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]Cc3ccccc3)CC2)cc1
",1.8175,0.670436225782,3.3841594372436505
"CC[C@@H]1CC[C@@H]([NH+]2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)C1
",1.0308,0.8641899995929999,4.38882874271156
"Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1C
",1.37114,0.716142174876,3.8262832880337454
"CNC(=O)C1CC[NH+]([C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1
",0.4199,0.6862580376549999,4.028536638983914
"CN1C(=O)C[C@H](C(=O)NCCCCC2CCCC2)[C@@H]1c1cccnc1
",3.0777,0.7646794668179999,3.132390281173098
"Cc1cc(C)cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)c1
",4.7956,0.405390918027,2.579520034730708
"COCCNC(=O)[C@H]1CC(c2ccccc2)=NO1
",0.9422,0.8005210084280001,2.54455636673376
"C[C@@H]1CC[NH+](CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1O
",1.5078,0.867329554897,4.4422371877750715
"C[C@@H]1CC[C@]2(CC[NH2+]C[C@@H]2c2ccccc2)[C@H](C)C1
",3.1798,0.7850617015260001,4.9401451673007415
"CN1C(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2cccs2)C(=O)N(C)C1=O
",3.0937,0.486763656656,2.5293973793073423
"CCCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)c1
",4.30422,0.411552188883,3.3134541481793636
"CC(C)c1ccccc1NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C
",3.9858,0.844958655358,2.707586722659098
"C#CC(=O)Nc1cc(C)c(Br)cn1
",1.72422,0.763788644641,2.8594916181406944
"C[NH2+]C[C@@H](C)C(=O)N1CCC([NH+]2CCC[C@@H]2C(=O)[O-])CC1
",-3.3961,0.5672725155780001,5.789094589857093
"Cc1ccc(NC(=O)CNC=C(C#N)C#N)c(Cl)c1
",2.10758,0.826381998192,2.6619294168972982
"CCc1c(C)sc(NC(=O)Cc2cccc(C)c2)c1C#N
",3.98022,0.8955442233249999,2.1951826124746106
"Cc1cncc(C(=O)Nc2[nH]nc(C)c2N)c1
",1.25604,0.732815429136,2.7264528338863823
"O=S(=O)(NC[C@@H](O)c1ccccc1F)c1ccc(Cl)s1
",2.5525,0.8803867602750001,2.6837506145625447
"CC[C@H]1CN(Cc2scnc2C)CCS1
",2.7789200000000003,0.8058607014899999,3.471599695984457
"Cc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)s1
",4.45414,0.653584714532,2.8530948463512518
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)[C@H]1CCOc2ccccc21
",4.2957,0.7940398434129999,2.9611674372217696
"Cc1ccc(S(=O)(=O)/N=c2\[nH]cc(C)s2)c(N)c1
",1.56484,0.827279130949,3.267134735254082
"Cc1ccc(C(=O)NCc2nnnn2-c2ccccc2)cc1N1CCNC1=O
",1.43032,0.706994352785,2.3429613908165092
"O[C@H](C[NH+](CC(F)(F)F)C1CCCC1)c1c(F)cccc1F
",2.388,0.799312946435,4.359062017567829
"O=C(CN1C(=O)c2ccccc2C1=O)O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1
",4.1034,0.319395086759,2.519508522773505
"O=C(COc1ccc2ccc(C(F)(F)F)nc2c1)Nc1ccc2c(c1)OCCCO2
",4.4324,0.649687781499,2.3161470202158303
"CC(C)Oc1ccc([C@H](C)NC(=O)N(C)C(C)C)cc1
",3.5846,0.8719401221780001,2.503683307529954
"COc1c(Br)cccc1CNC(=O)CCc1ccccc1O
",3.4123,0.809327548671,2.00069358051182
"O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC[C@@H]2CCCC[C@@H]21
",3.2659,0.665040620709,3.1124428356085465
"O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc2c(=O)[nH]nc([O-])c12
",2.0322,0.463588806053,2.4304470052445755
"Cc1c(NC(=O)c2cc(F)ccc2Br)cccc1[N+](=O)[O-]
",4.0571199999999985,0.643770219115,1.932799086019214
"O=C1O[C@H](c2ccccc2)c2cc3c(cc21)OCCO3
",2.7176,0.7423476423559999,2.7155674973407815
"CNC(=O)C[C@@H]1C(=O)NCCN1CC1=Cc2cccc(OC)c2OC1
",0.4075,0.825337313464,3.242319420855482
"Cc1ocnc1CNC(=O)NCc1ccc(Oc2ccccc2)cc1
",3.77472,0.696308489295,2.2400141445011936
"CCC1CCC(C#N)(C[C@H]2Cc3ccccc3S2)CC1
",5.20368,0.7329153801080001,3.4626257628625208
"N#Cc1ccc(NCc2ccc(S(=O)(=O)NCc3ccco3)cc2)nc1
",2.63688,0.661398493205,2.250026412540583
"C=CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc([N+](=O)[O-])ccc21
",2.9416,0.356610238233,2.572645906301025
"COCC1CCN(c2ccc(N)c(N)[nH+]2)CC1
",0.5279,0.8192746793179999,3.551922351071326
"COc1ccc2c(c1)C=C(C(=O)NNC(=O)c1ccccc1)CO2
",1.9322,0.8509300682879999,2.16152778726761
"O=C(COc1ccc(Cl)cc1)N[C@@H](c1ccccc1)c1cccs1
",4.6861,0.664043495176,2.2603270837005858
"Cn1c(=O)c2[nH]c(Nc3ccccc3)nc2n(C)c1=O
",0.7039,0.730887428256,2.2687655206661628
"N#Cc1ccc(CNC(=O)N2CCN(c3ccccc3Cl)CC2)cc1
",3.24348,0.905341128638,1.9435723900227957
"C[C@H](NC(=O)c1ccnc(OC2CCCCC2)c1)[C@H]1CCOC1
",2.9479,0.898168178981,3.1782245412768324
"N#C/C(=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(Br)cc1
",4.2580800000000005,0.31029108147100004,2.4041949780291496
"O=C(CN1CCN(c2ccccc2F)CC1)NC(c1ccccc1)c1ccccc1
",3.8535,0.6575368186389999,1.9123841725983295
"CC1([C@](C)(O)C2CCOCC2)CC1
",1.9641,0.71450515943,3.6215067769721414
"C[NH2+]Cc1c(C)nn(C)c1C
",-0.26986,0.64643611495,3.7410852169338336
"O=[N+]([O-])c1cc(C[NH+]2CC[C@H]3OCCC[C@@H]3C2)ccc1Br
",1.9411,0.669142251033,4.625258993040118
"C[C@](C#N)(Cc1ccccc1)Nc1ccc(Cl)cc1
",4.27688,0.863401405476,2.5574930400849016
"COc1ccc(/C=C(\C#N)C(=O)Nc2ccco2)cc1O
",2.53948,0.662917031385,2.5420065930527698
"CCCN(C(=O)[C@@H](C)n1cncn1)C1CCC([NH3+])CC1
",0.6308,0.874733550766,3.7680735366404665
"CC1(O)CN(C(=O)Cc2cc[nH]n2)C1
",-0.4546,0.6967245364460001,3.2879040674735154
"CC[C@H](C)NC(=O)Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=O
",-0.2161,0.7845109745190001,2.696610700084202
"CC[C@@]1(C2CC2)C[NH+]=C(N)N1CCOC
",-1.0975,0.640195835657,4.527359266646352
"C[C@H](OCCCNC(=O)N1CCCCCC1)c1ccccc1
",3.7399,0.7900241892350001,2.39852666849073
"CCC1=C(C)[C@H](C(=O)N2CCn3nc(C(=O)NCCO)cc3C2)N=N1
",0.4658,0.823241165568,3.789519142260836
"Cn1cc(NC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)cn1
",3.8774,0.7890018350679999,3.0636374133709143
"O=C(NCCSC1CCCC1)Nc1ccc[nH+]c1N1CCCC1
",2.8982,0.7795648505730001,3.347413528629941
"Cc1ccc(Cl)c(OC[C@@H]2CO2)c1
",2.4260200000000003,0.696236049904,2.3600582055435684
"CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12
",3.0238400000000003,0.448940866925,2.6574353170838805
"COCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)ccc21
",2.5674200000000003,0.569158066891,2.4158529557092603
"CC(C)Oc1cccc([C@@](C)([NH3+])c2ccccc2F)c1
",3.1183,0.901576442644,3.0053036215555515
"CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc32)no1
",2.3046,0.5832869591250001,2.628585488215334
"COC(=O)c1cccn1C1CC[NH+](C/C(C)=C/c2ccccc2)CC1
",2.5980000000000003,0.8478719440629999,3.5080800823304887
"C[C@@]1(C(=O)NCc2ccccc2)Cc2ccccc2C(=O)N1CC1CC1
",3.17,0.88938071464,2.7158685271189866
"C[C@@H](c1cccc(Cl)c1)N(C)C(=O)Cc1cccc(O)c1
",3.8077,0.904329471418,2.417576664826329
"C[NH2+][C@H](C)[C@H]1CCCC[C@@H]1C(C)(C)C
",2.4206,0.701623137383,4.487348265992393
"Cc1cnc2c(c1)nc([C@H](C)Cl)n2CC(=O)NC1CC1
",2.31812,0.881151193873,2.954402642534573
"C[C@@H](CNC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1)C[NH+]1CCCC1
",1.8186,0.702896562194,4.090221663639212
"CC1=NC(C)=C(C(=O)N2CCCCC2)[C@@H]1S(=O)(=O)[N-]c1ccc(Br)c(C)c1
",4.2221199999999985,0.6573809185189999,3.8921539807823287
"C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCCC3
",3.7289,0.333812755233,2.472933782290964
"CSc1cccc(CN(C)C(=O)C[NH+]2CCC(C(N)=O)CC2)c1
",0.1471,0.745603793807,3.5444450614353724
"COc1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)c(OC)c1
",3.5677,0.390097333886,2.5836989354047777
"CC(=O)Nc1ccc(NC(=O)c2sccc2-c2ccccc2)c(Cl)c1
",5.2792,0.632763898121,1.9313649956565972
"C[NH2+]Cc1ccnn1C[C@H]1COc2ccccc21
",0.7525,0.876857314651,3.9188279308735376
"C[C@H](Cc1ccccc1)[NH2+][C@@H]1CCC[C@H]([NH3+])C1
",0.7341,0.784716444601,4.690461734668284
"CCc1cccc(S(=O)(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)c1
",2.00562,0.860540163944,1.9856499466711048
"Cc1cccc(C)c1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1
",3.23104,0.911331552799,1.98797746529886
"CC[C@H](C#N)OC(=O)CNC(=O)Cc1cccc(F)c1
",1.32978,0.804916952394,2.7700801250520564
"COc1cc(C[NH+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc2c1OCO2
",1.31972,0.69935054901,4.4175097357484505
"COc1ccc(F)c(NC(=O)C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1
",2.1974,0.673609910065,3.220261273591592
"Cc1noc(C)c1S(=O)(=O)N(C)Cc1ncc(-c2cccc(Cl)c2)o1
",3.4205400000000004,0.658505333297,2.511314781327144
"O=C(NC1CCSCC1)c1cc2occc2n1Cc1cccc(F)c1
",4.0471,0.737574527703,2.5577169896013
"Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1(CC(=O)N2CCOCC2)CCCC1
",3.01152,0.575833031718,2.5875509558151144
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)C1
",2.3818,0.8584601983840001,3.897156288757063
"CC(C)C(=O)N1CCN(CC(=O)NCCc2ccc(F)cc2)CC1
",1.2846,0.861934274714,1.8791053642655624
"Cc1[nH]nc2cc([N-]S(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)ccc12
",4.1559,0.7097914977680001,3.5039753182827287
"NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
",2.9055,0.405934995471,2.1907934183820004
"CNC(=O)c1c(C)cccc1[N-]S(=O)(=O)c1cc(C)c(F)cc1F
",3.33534,0.8989900912469999,3.2108246309130957
"C[C@H](NC(=O)c1cccs1)C(=O)NNC(=O)Cc1ccncc1
",0.6515,0.7126941779160001,2.604854441526328
"Oc1ccc(Br)c(CN2CCOC3(CCC3)C2)c1
",2.9096,0.903586673158,2.98419451501082
"COCCOc1cccc(CN2CCOC3(CCCC3)C2)c1
",2.8568,0.750713385369,2.7500498600587786
"Cc1ccc([C@@H](C)N[C@H](C)c2c(F)cccc2F)cc1[N+](=O)[O-]
",4.59322,0.6185873244160001,2.9503163489876587
"O=C(Nc1cccc(OC(F)F)c1)c1cccc(N2CCCNC2=O)c1
",3.46,0.838435466467,2.1726292815634523
"Cc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]1
",2.08852,0.577233615699,2.440463573220788
"O=C(CCC1CCCC1)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12
",5.5022,0.375020553873,2.2375358557199423
"O=C(CC[NH+]1CCC[C@H](O)C1)c1cc(F)cc(F)c1
",0.5772,0.800818364065,4.395354425385993
"CN(CCC#N)CCOc1ccc2ccccc2c1
",3.06408,0.7851897994339999,1.9919037686993413
"COC(=O)[C@@]1(F)CCN(c2ccc(C#N)cc2F)C1
",1.78878,0.771195295772,3.186742842846243
"C[NH2+][C@H](c1ccccn1)[C@H]1CCO[C@]2(CCOC2)C1
",0.9016,0.8946143539839999,5.002170793645231
"N#Cc1ccccc1NC(=O)CC[NH+]1C[C@H](O)[C@H](O)C1
",-1.49282,0.569993592008,4.393286222944441
"COc1ccc(-c2nc(C(=O)N[C@H](C)c3cc4ccccc4o3)cs2)cc1OC
",5.0645,0.462863898133,2.6582423205221404
"CCN1CCc2nc(NC(=O)c3cnn(Cc4ccccc4)c3)sc2C1
",3.0182,0.744819112078,2.334878679747062
"O=C(NC1CCCCC1)c1cc([C@H]2CCCN(Cc3ccc(F)cc3)C2)no1
",4.2558,0.80181777852,2.7815650245876498
"CC(C)C[C@@H](C)OCc1nc2ccc(N)cc2o1
",3.3612,0.8084643885959999,2.9510400353728112
"Cc1ccc(CNC(=O)C(=O)Nc2cccc3cnccc23)cc1
",2.79812,0.724741061734,1.922936482919786
"COC[C@@H](C)NC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
",3.3107,0.841963195854,2.849391744614973
"Fc1ccccc1C[NH+]1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1
",1.6814,0.788255258756,4.4009457212124685
"CN1/C(=C(/C#N)C(=O)CSc2nc(C3CC3)n[nH]2)Nc2ccccc21
",2.64038,0.483143821727,3.06745166954609
"Cc1ccsc1[C@@H](Cc1ccccc1)NC(=O)c1ccc(=O)n(C)n1
",2.86402,0.761264335535,2.780959724214094
"Cc1cccc(N(CCC(N)=O)C(=O)C[C@@H](C)C(C)C)c1
",2.88562,0.832220980867,2.752731856186694
"COc1ccc(N2C[C@@H](c3nnc(NC(=O)CCC4CCCCC4)s3)CC2=O)cc1
",4.3662,0.678131369905,2.8089208702357973
"CC(C)[C@H](C#N)NC(=O)[C@]1(C)CCCO1
",1.21988,0.770627096885,3.849086394569603
"Cc1nnc(S[C@@H](C(N)=O)c2ccccc2)n1N
",0.61902,0.633382746522,2.732575419988196
"Cc1ccc(C(=O)N(C)Cc2ccc(Cl)nc2)c(C)c1
",3.62404,0.7874551891060001,1.9842240471396904
"O=[N+]([O-])c1ccn(Cn2ccc([N+](=O)[O-])n2)n1
",0.4018,0.572890892295,2.94045250655414
"COc1ccc(N2C(=O)N=C([O-])/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1
",1.4397,0.598688587094,3.215078545231357
"COc1nc(C)cc(C)c1CNC(=O)Nc1cc(-c2ncco2)ccc1C
",3.99216,0.6874989737999999,2.50896725738458
"O=C(COCc1ccccc1)N1CCN(C2c3ccccc3CCc3ccccc32)CC1
",4.2356,0.587397184329,2.2257223901692167
"C[C@H]([NH2+][C@@H](C)[C@@H](C)CO)c1nc2ccccc2n1C
",1.2146,0.8611858969320001,4.08751396110288
"COc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)N1CCOCC1
",2.4809,0.7810090892199999,3.877893693036297
"CCC(CC)[C@@H](C[NH3+])SC1CCCCC1
",3.099,0.7364639234929999,3.934265860052946
"CCCN(Cc1cccnc1)C(=O)c1sccc1C
",3.50392,0.8168179617419999,2.1595899691655434
"C=CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N/c1nccs1
",4.24152,0.592184999811,2.6338691436032047
"COc1ccc(CN2C[C@H](C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)CC2=O)cc1
",0.2255,0.7819758325939999,3.874914029616392
"COc1ccc(F)cc1C(=O)N1CC[C@]2(CCCN(CC3CC3)C2=O)C1
",2.699,0.8258642045929999,3.2939256207649703
"Cc1cc([C@@H]2[C@@H](C[NH2+]C3CC3)OCCN2C)ccc1Br
",1.85502,0.912477185384,4.241822422805475
"CCCN1CCC[NH+](Cc2ccc(Oc3cnccn3)cc2)CC1
",1.7695,0.8844826131100001,3.7822091143459966
"O=C(NCCNC(=O)C1CC1)C(=O)Nc1ccccc1-c1ccccc1
",1.9345,0.552104940123,1.8830145206486928
"Cc1cc2cc(CN(C)[C@H]3CS(=O)(=O)c4ccccc43)oc2cc1C
",4.01004,0.686913437147,3.2258145268762206
"Cc1ccc(C)n1N[C@@H](c1cccs1)C1CCCC1
",4.64144,0.8209655460519999,3.206502224234085
"O=C(NCCN1CCOCC1)c1cc(-c2ccco2)nn1-c1ccccc1
",2.1943,0.726191686813,2.2400567310687904
"C[C@H](O)[C@@H]1CCC[NH+](CC(=O)N(C)Cc2cnn(C)c2)C1
",-0.9458,0.772858387537,4.699130133623671
"CCN(Cc1cc(=O)c(O)co1)c1ccccc1C
",2.68032,0.913036293103,2.4236170131907
"Cc1cc(Br)ccc1OCC(=O)NC(=S)NC[C@@H]1CCCO1
",2.30602,0.761050812442,2.6621100509348987
"CC(C)(O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1
",2.6637,0.893986982842,2.508169936221643
"N#CCCCOc1cccc(CN2CCN(C(=O)c3ccccc3O)CC2)c1
",3.03278,0.7402223719300001,2.096255407910526
"O=[N+]([O-])c1c(N2CCN(c3cccc(Cl)c3)CC2)ncnc1-n1cnc2ccccc21
",3.7037,0.346136294252,2.4735637036023963
"C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1
",2.2263,0.805243863233,4.078356803044916
"CC[C@@H](CC#N)NC(=O)[C@@]1(C)CCCO1
",1.36398,0.7699982030220001,3.713845100010504
"Cc1nc(N2CCC[C@@H](c3[nH+]ccn3Cc3ccncc3)C2)c(C)c(C)[nH+]1
",2.26386,0.714866785834,4.479344417372764
"C[C@@H](OC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)cc1
",2.4538,0.6884398386920001,2.7198222521772144
"CCCC(=O)Nc1nc2ccc(CC(=O)NCc3ccco3)cc2s1
",3.4868,0.662827128681,2.1706281592535657
"CCOC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2ccc(C)c(F)c2)c1C
",4.89364,0.667670141544,2.5098007583291047
"CC[C@H](C#N)OC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
",1.99418,0.7677238254369999,3.3389933920949413
"N#CC1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccsc1
",3.96108,0.603162587297,3.213846350732947
"CSCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1F
",0.8579,0.641264892858,2.2036588982756484
"COC(=O)c1ccc(F)c(NC(=O)[C@@H]2CCO[C@H]2C)c1
",1.9758,0.864965513621,2.9682417284997813
"Cc1cccc2sc(OC3CN(C(=O)c4cnn(-c5ccccc5)n4)C3)nc12
",3.08882,0.527922700352,2.6260707925259124
"CSCCc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2CO)cc1
",2.1979,0.6894547182940001,2.9904601974027636
"C[C@H](CNC(=O)[C@H]1SCCc2ccccc21)N1CC[NH+](C)CC1
",0.35200000000000004,0.853141125689,4.466197873914345
"Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)NCc3ccco3)CC2)c(C)c1
",1.82756,0.798207787658,2.2126572488046747
"N#Cc1nc(NCC[C@@H](O)c2ccccc2)ccc1Cl
",3.14228,0.8742282621430001,2.7464366800759787
"NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
",2.0332,0.7899552320550001,1.8820720288131876
"COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2cccc(OC)c2OC)cc1
",4.151,0.6634795539899999,2.7526370321011986
"COCCC(=O)N[C@H]1C[C@@H](C(=O)N(C)Cc2cccc3ccccc23)N(C)C1
",2.0236,0.7985929293940001,3.113672222570512
"C[C@H]([NH2+][C@@H]1CCO[C@H]1C)c1ccc(SCC(F)(F)F)cc1
",3.1428,0.8321279459450001,4.45166116810643
"CCc1ccc([C@@H]2CC(c3ccc(C)cc3)=Nc3ncnn32)cc1
",4.26282,0.6948164393780001,2.7392418089753114
"Cn1cnnc1Sc1ccc(NC(=O)c2sccc2Br)cc1Cl
",4.6960000000000015,0.624137306365,2.5085885303702824
"Cc1ccc(-c2csc(NC(=O)CN3C(=O)c4ccccc4C3=O)n2)o1
",2.9462200000000003,0.709292787553,2.2041928990270705
"CN(C(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1)C1CCC1
",3.5917,0.878583308626,2.890226896197856
"O=Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1
",3.4436,0.468327541374,2.1541157299837046
"O=C(CCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",4.1602,0.7768004062170001,1.981662104848276
"C[NH2+][C@H](C)c1cnc(-c2cncc(Br)c2)nc1C
",1.86372,0.947596436479,3.7978541892189646
"CC[NH+](CC(=O)NC(C)(C)C)Cc1cc(=O)n2c(-c3ccccc3)csc2n1
",1.7425,0.6685715164720001,3.816141976528767
"Cc1ccc2c(c1)C(=O)N(CC(=O)N(c1ccc(C#N)cc1)C1CC1)C2=O
",2.6583,0.783173596344,2.3288853464534056
"COc1ccc(F)c(NC(=O)C(=O)NCc2cc(C#N)ccc2F)c1
",2.09998,0.8337835806980001,2.135221135842194
"CC[C@@](O)(COC)Cc1nc2ccccc2s1
",2.6263,0.885115397139,3.025645614298376
"CCOC(=O)Cc1ccc(NC(=O)n2ncc3ccccc32)cc1
",3.2221,0.736663764051,2.1001291250602527
"N#Cc1cc(F)ccc1N1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",1.58478,0.853852982112,4.596414263590678
"N#Cc1ncc(C(F)(F)F)cc1Oc1cccnc1
",3.15938,0.8246972188349999,2.496659393451948
"C[NH2+][C@@H](C)c1cc(F)ccc1OCc1cccc(C)c1
",2.96732,0.882322073301,3.072939745431676
"CCN(Cc1ccc(C(=O)NN)cn1)c1cccc(C)c1
",2.02002,0.502885928023,2.209269435295271
"CC(C)[C@@H](NC(=O)c1ccccc1)C1([N+](=O)[O-])CCCCC1
",3.4206,0.655232032854,3.1303575756470985
"NC(=O)[C@@H]1CCC[C@H](NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)C1
",2.6661,0.6763421923299999,3.2252485778763957
"N#C/C(=C\C1=Cc2ccccc2OC1)C(=O)c1cccc2c1OCCO2
",3.5664800000000003,0.471494432072,2.8035035785324864
"Cc1cnc(Cl)nc1N1CCC[NH2+]CC1
",0.21192,0.715584892948,3.8741560168361175
"Cc1cc2c(cc1C)O[C@@H](C(=O)N1CCC(C)(C)C1)C2
",2.86544,0.781217303697,2.9697567684086965
"COc1cccc(-c2cc(COC(=O)c3ccc([O-])nn3)no2)c1
",1.5708,0.65555188322,2.7652060481371747
"N#CCN(C(=O)[C@@H]1COc2ccc(F)cc2C1)c1ccccc1
",2.93358,0.811778931708,2.8423540327043804
"O=S(=O)(CCn1nnc(-c2ccccc2)n1)c1cc(Cl)ccc1Cl
",3.1208,0.66780329513,2.275466288152914
"Cc1cccn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc12
",3.03042,0.415118180998,2.3428660454647634
"CCOC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)[C@@H]1c2ccccc2O[C@H]2C=CC=C[C@@H]21
",-0.1565,0.702652275072,4.7728590942215
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",2.8222400000000003,0.7016617213169999,3.0914157828453384
"O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCC1
",3.6642,0.7891342228650001,2.075592440028013
"COCc1cccc(C(=O)N[C@@H]2C[C@](C)(OC)C2(C)C)c1
",2.7664,0.902040262723,3.333223657331459
"CCOC(=O)c1cnc2ccc(-c3ccccc3)nn2c1=O
",1.9332,0.694273914891,2.106859620923021
"CSc1cccc(NC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)c1
",5.2,0.529381965602,2.423227348388058
"C[C@H](NC(=O)C[S@](=O)Cc1cccc2ccccc12)c1ccccc1
",3.9659,0.705212451751,2.803457588865406
"O=C(Nc1ccnn1C1CC[NH+](Cc2ccccc2F)CC1)c1cccnc1
",2.0895,0.7154611040180001,3.3173645803099427
"NC(=O)[C@H](Nc1ccccc1)c1ccccc1
",2.3251,0.841329149292,2.039096497343904
"Cc1ccoc1C[NH+](C)Cc1cc(Br)cn1C
",1.90392,0.920626702485,4.515208277964499
"COc1ccc(C(=O)N2[C@H](C(=O)NC[C@@H]3CCCO3)COC23CCN(C(=O)C(C)(C)C)CC3)cc1
",2.1962,0.6860364728470001,3.868786123760087
"CCOc1cc([C@@H]2C(C(=O)OC)=C(C)Nc3ncnn32)cc(Cl)c1OCC
",3.1908,0.7439127492640001,3.2710653404496877
"CC1=C(C(=O)N2C[C@H](C)C[C@@H](C)C2)C2(CCC(C)CC2)OC1=O
",3.3131,0.684317096681,3.94632502075778
"CN(C)C(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2
",2.8527,0.8818021385959999,2.678149615912554
"O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CCCN(C(=O)NC2CC2)C1
",2.3932,0.703903374965,3.4434906906056733
"O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2
",5.354,0.746815831462,2.012155856889917
"Cc1ccc(NC(=O)[C@@H](Sc2nnc(C(F)(F)F)n2N)c2ccccc2)cc1
",3.79122,0.481531415093,2.7029467102565783
"Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2C
",3.35822,0.890540587266,2.2116139228711376
"COc1cccc(-n2cc(C(=O)[O-])c3c2[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N3)c1
",2.3493,0.587566275058,3.312897126350923
"N#C[C@H](NC(=O)CCCNC(=O)c1cccs1)c1ccc(F)cc1F
",2.91738,0.735900884154,2.8011707906124848
"CCc1ccc([C@H]2Cc3ccccc3N2)cc1
",3.9583,0.7843955032709999,2.3772314989137615
"C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccco1
",4.7901,0.430914701632,2.7429914149276744
"Cc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
",3.30652,0.572279918789,2.146614244760721
"Cc1csc(NC(=O)[C@H]2CN(C)c3ccccc32)n1
",2.6236200000000003,0.911690827005,2.8076315016233617
"C[C@H](O)CN(C)C(=O)N[C@H]1CC[NH+](CC2CCCC2)C1
",-0.14400000000000002,0.678710188196,4.707799135032354
"CC(C)(C)NC(=O)COc1ccc2ccccc2c1Br
",3.8958,0.8930297092799999,1.9416559352515783
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCCC3)c12
",3.06382,0.630021178007,3.057470309400732
"C[C@H](CC(=O)N1CCc2c(sc(N)c2C#N)C1)C1CCCCC1
",3.69318,0.892614695371,3.170043790638755
"Cc1ccc2sc(C[NH+](C)C)cc2c1
",1.85422,0.7697276772930001,3.497325556106338
"O=C([O-])[C@@H]1Nc2c(cccc2C(F)(F)F)[C@@H]2C=CC[C@@H]12
",1.9091,0.805317387858,4.08259606310428
"CNc1ccc(C(=O)[O-])cc1C(=O)[O-]
",-1.5447,0.664695253797,3.3399392135507666
"Cc1nc(N)sc1SCc1noc(-c2ccc(F)cc2)n1
",3.51512,0.723624202815,2.4981459281244778
"C[C@H](NC(=O)NCc1cn2ccsc2n1)C(=O)N1CCCC[C@H]1C
",1.9845,0.8905279816399999,3.296942776588285
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)NCCC(=O)N1CCCC1
",-0.9131,0.7149445105679999,3.901104584110543
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCS[C@@H](C(C)C)C1
",1.3286,0.784175551911,4.57704695114291
"NC(=O)Cn1cc(C[NH+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c2ccccc21
",2.4578,0.6123893962179999,3.8976378173054482
"O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1
",4.2538,0.547603237496,2.216733587294728
"Cn1nnnc1SCC(=O)Oc1ccc2c(c1)CCC2
",1.3965,0.486455118696,2.3182783948609345
"CC(C)c1cccc2c1OCC[C@@H]2[NH2+]C[C@]1(O)CCOC1
",1.3484,0.8901882474320001,4.388389973120933
"CC(C)OC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1
",3.4960000000000004,0.546289235983,3.3510560829504064
"CC(C)CC1(CNC(=O)[C@@H]2CC[C@H]([NH3+])C2)CCCC1
",2.1197,0.7904155921989999,4.024959360073948
"Cc1noc(C)c1CS[C@@H](C)c1ccccc1
",4.28584,0.772887490502,2.6540581142983757
"COC(=O)c1cc(NC(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1
",3.1741,0.7930855668269999,1.8821792186077548
"Cc1cc(C)c(C)c(OCCC(=O)N2CCOC[C@H]2C(N)=O)c1
",1.09346,0.8920318399070001,2.831515371365718
"Cc1cc(CSCC(=O)Nc2cccc(F)c2)on1
",2.99402,0.905068419284,2.1037771486527213
"CCC1(CC)CC[NH+](CC(=O)C(C)C)CC1
",1.6966,0.762873551097,4.27520071148429
"CC(=O)NCc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH+](C)C2)s1
",-0.4128,0.6795461183,4.219822143671233
"COc1ccc([C@H]2NCC[NH+]=C2NC(C)(C)C)cc1
",0.2067,0.7315547406049999,3.7887717531956895
"COC[C@@H](O)CN(C)C(=O)c1cc(C)n(-c2ccc(OC)cc2)n1
",1.26862,0.835182533213,2.711921189594692
"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-]
",3.72022,0.572216688519,1.968422186478492
"O=[N+]([O-])c1ccc(CSc2ccncc2)c(F)c1
",3.4212,0.472212815744,2.165109543638973
"C[C@H]1CN([C@H](C[NH3+])CC(=O)N2CCCCC2)C[C@H](C)O1
",0.1087,0.818126573124,3.90224721195543
"Cc1n[nH]c(NC(=O)CC[C@H]2CCCCO2)c1N
",1.58812,0.764965814052,3.2008352389927213
"CC(C)CNC(=O)c1sc2cc(Cl)ccc2c1Cl
",4.5939,0.8432006253509999,2.0615303396496856
"Cc1cc(F)c([C@@]2(C)C[C@@]2(C[NH3+])CO)cc1F
",1.15522,0.830904535034,4.378132934529319
"COc1ccc(C(N)=O)cc1NC(=O)c1ccc(-n2ccnn2)cc1
",1.6271,0.740913880002,2.0881093076826005
"C[C@@H](ONC(=O)C1CCCC1)C(=O)Nc1ccccc1F
",2.3907,0.819741731689,2.587604318470172
"CCN(C[C@@H](C)C#N)C(=O)CNC1(C(N)=O)CCCCC1
",0.7723800000000001,0.7361953430060001,3.2753879868980866
"O=C(CC1CCCCC1)Nc1cccc(C(F)(F)F)c1
",4.6143,0.824468039641,1.8406473887980308
"c1ccc2c(c1)CCN(c1c3c(nc4ncnn14)CCC3)C2
",2.1757,0.691400969038,2.585880699844098
"Cc1cc(CNC(=O)C(c2ccccc2)c2ccccc2)no1
",3.43132,0.769168806172,1.9801845490932382
"Cc1ncccc1NC(=O)C(=O)NC1CCN(c2ccc(C#N)cc2)CC1
",1.9854,0.817124534663,2.2883483394604003
"Cn1nnnc1SCC(=O)Nc1ccccc1OCC(F)F
",1.5848,0.7838514996070001,2.2718660370875017
"O=C(/C=C/c1nc2ccccc2o1)NC[C@H]1COCCO1
",1.3726,0.8694451482250001,2.9780236144284515
"CN(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(C(N)=O)cc1[N+](=O)[O-]
",2.7874,0.571450229358,2.2882352369703565
"CC(C)(C)CC(=O)NCC(=O)Nc1ccccc1N1CCCCC1
",3.1678,0.8586933832379999,2.0002096122563793
"O=C(Nc1ccc2c(c1)COC2)N[C@H]1CCc2[nH]ncc2C1
",2.1189,0.7973603401970001,3.168834238757003
"Cc1csc(C[C@@]2([NH3+])CCCC[C@@H]2C2CCCCC2)n1
",3.74522,0.879521904833,3.9117351454276807
"COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O
",1.0612,0.662497630186,2.229449861325504
"CCOc1ccc([C@@H](C)NC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)cc1
",3.5159,0.772894463547,2.9641690009173183
"CC[C@@H](C)n1cnc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)c1
",1.3857,0.843331204763,4.237798874219834
"CC[C@@H](C)C(=O)Nc1cc(-c2ncco2)ccc1C
",3.63462,0.886831054418,2.6217081828038182
"Cc1nc([S-])sc1CC(=O)NC1CC[NH+](Cc2ccccc2)CC1
",1.26352,0.7977746232809999,3.9712401618495514
"O=S(=O)(NCC1CCC1)c1cccc(Br)c1
",2.5275,0.927413399033,1.9104774963273528
"CC(=O)Nc1ccc([C@H]2c3cnn(C(C)C)c3[NH+]=C(c3ccccc3)N2C2CC2)cc1
",3.1487,0.664957520827,3.549457823472805
"CCN1C[C@@H](CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)Oc2ccccc21
",3.1936400000000003,0.810121317087,3.0251564755848235
"COc1cccc(OC)c1C(=O)Nc1cc(N2CC[NH+](C)CC2)ncn1
",0.0808,0.8094577001100001,3.2136224208565918
"Cc1noc(COCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1
",1.89242,0.7839469929170001,2.1893781592535646
"CCCC(=O)N[C@@H](C)c1cc(OC)ccc1OC
",2.6811,0.84174308799,2.19211567116559
"Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)no1
",1.89332,0.765321335444,2.340316024909036
"CC(C)Cn1c(C[NH3+])nc2cc(Cl)ccc21
",2.0876,0.878279789984,2.7982299438797997
"CC(C)([C@@H](C#N)C(N)=O)[C@H](C#N)C(N)=O
",-0.73724,0.656945691112,4.339133026586235
"CC(=O)N[C@H](CC(=O)N[C@@H](c1ccn(C)c1)C(F)(F)F)c1ccc(C)cc1
",3.32062,0.7919680567149999,3.348981945717512
"O=C(NCc1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1
",2.6006,0.925156338002,1.9867271183712896
"O=C(c1cccc2c1OCCO2)N1CCCc2cc(OC(F)(F)F)ccc21
",3.9494,0.765883537136,2.4371711166831784
"CN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)c1cccnc1
",2.6123,0.863707506645,2.5950934375307835
"CC(=O)N[C@H](C)C(=O)N[C@@H](C)c1noc(-c2ccc(Cl)cc2)n1
",2.0918,0.8745807439409999,2.9422175542340248
"COc1cccc(C(=O)Nc2ccc(Nc3cc(-n4cccn4)ncn3)cc2)c1
",3.6668,0.51101967526,2.1786001251411338
"Cc1nc(C[NH+](C)CCCc2n[nH]c(N)c2C#N)nc2ccccc12
",0.7627,0.626031481329,4.117577709046163
"COc1ccc(F)cc1S(=O)(=O)NCC1(c2ccc(F)cc2)CC1
",2.9835,0.8599353110969999,2.183302734059948
"COCCc1nc(C)c([C@@H](C)[NH2+][C@@H]2CCCc3ccc(F)cc32)s1
",3.48152,0.847950094367,4.096460423647107
"CCC[C@H](C#N)C(=O)NCc1c(C)noc1C
",1.84752,0.8497915468070001,3.01747199389704
"CN[C@H](Cc1ccc(Br)cc1)C1([NH+](C)C)CCCC1
",2.0369,0.850529133055,3.9038411291028035
"CC[C@@H]1Cn2c(C(=O)NCc3cccnc3)cc3cccc(c32)O1
",3.1373,0.7921988149860001,2.9595519188654205
"Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1C(=O)C(C)C
",2.96722,0.4673129751199999,2.4351663945476822
"Cc1cc(C)n2nc(C)c(C(=O)NC[C@@H](C)Oc3ccccc3)c2n1
",2.85186,0.770927538169,2.7667413400630334
"Cl[C@@H](Cc1nc2ccccc2o1)C1CCOCC1
",3.4043,0.782131812326,2.9717274954598936
"Clc1cccc2c1OCCC[C@H]2[NH2+][C@@H]1CCCN(c2cccnn2)C1
",2.5761,0.912581399918,4.127054886162703
"Cc1ccsc1C(=O)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1
",3.04332,0.918974745156,2.684695658875347
"Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)Cn4nc(C)ccc4=O)C3)c2)c1
",3.56056,0.605774753898,3.0036710685984733
"CCOC(=O)C[NH+]1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
",0.7952,0.773252320055,3.859016645144993
"CCc1ccc(C(C)(C)CNC(=O)N2CCC[C@@H](N3CCCC3=O)C2)cc1
",3.323,0.8476692528990001,2.8464832837695266
"C[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2OC2CCCC2)C1
",3.205,0.852899403546,2.6234810254110488
"CCC(CC)(C(=O)/N=C1/NCCS1)c1ccccc1
",2.9634,0.910166799549,3.3267745845501584
"CNC(=O)CN1CCN(C(=O)CCCc2ccccc2)CC1
",0.8995,0.862245947678,1.8025299505933496
"C[C@@H](C(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1)c1cccc(F)c1
",3.5084,0.7626565639380001,3.6477495122778585
"Cc1ccc(S(=O)(=O)N2CC[C@@H](C)[C@H](O)C2)cc1Br
",2.14892,0.894196237193,3.0029534862585283
"O=C1CCN(C2CC2)c2ccc(Br)cc2N1
",2.7601,0.853336732528,2.312754629194485
"Cc1ccccc1OC[C@H](O)C[NH2+][C@@H](C)c1ccccc1
",2.05932,0.821863078514,3.4254707423517012
"C[C@@H](C(=O)N1CCCC1)N1CCN(CN2C(=O)[C@H]3CCC[C@@H]32)CC1
",0.5833,0.719397173063,3.3968021565310766
"CC[NH2+][C@H](Cc1ccc(O)cc1)Cc1ccc(F)cc1Cl
",2.9218,0.838300518749,3.3745328712733014
"CC1=C(C(=O)O[C@H]2CC[C@@H](C)[C@@H](C)C2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1
",3.4111,0.7620842270379999,3.686931932360636
"CCn1cc(C[NH+]2CCCN(C(=O)c3ccc(=O)[nH]c3)CC2)cn1
",-0.4777,0.826243841794,4.035034202668574
"COc1ccc(OCc2ccccc2)c(C[NH3+])c1
",2.0161,0.878562315988,2.185028739601382
"CCN(CCO)C(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",2.3329,0.871823965862,3.3705126859158723
"COc1cc(CCC(=O)N(C)[C@H]2CCC[C@@H](C)C2)cc(OC)c1
",3.6735,0.7810489251639999,2.9000074237395204
"C[C@H](NC(=O)N1CCC2(CC1)OCCO2)[C@H]1CCCO1
",1.1024,0.835597628664,3.835384104941204
"C=CCN(CC(=O)[O-])C(=O)/C=C/c1ccc(Cl)c(Cl)c1
",1.7711,0.598247877182,2.8420363082119504
"Cn1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)n1
",3.5071,0.6068830079959999,2.1547696142037864
"C[C@@H]1CCN(C(=O)CCCn2ccnn2)C[C@H](C)C1
",1.9529,0.839617429169,3.1396501680081528
"CC(C)n1nccc1NC(=O)N1CCN(Cc2ccccc2)CC1
",2.8137,0.933182018647,2.092963238772628
"Cc1ccc(C(=O)c2ccccc2C(=O)NCc2nnc3n2CCCCC3)cc1
",3.47392,0.664331630766,2.1809984380047407
"Clc1ccc(SCc2nnc(-c3ccccc3Cl)o2)nn1
",4.1257,0.640869017582,2.3820231916805934
"CCO[n+]1ccc(-c2cc[n+](OCC)cc2)cc1
",0.8256,0.741996037595,3.5168556626783056
"CC1=C(C(=O)Nc2cc(C)ccc2C)[C@@H](c2ccc(O)cc2)NC(=S)N1
",3.44054,0.6125549975469999,2.697957560383019
"Cc1cccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1
",3.12962,0.8075559670360001,2.3683962166742556
"O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
",3.1345,0.6600684976569999,2.1228581480728383
"Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)[C@H](C)c2cccs2)c1
",2.56314,0.738097314315,2.738931679105182
"C=Cc1ccc(Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1
",4.21362,0.515596834405,2.3405896981017573
"NC(=O)COc1ccc(N[C@H]2CC[NH2+]C2)cc1
",-0.7017,0.6598522509120001,3.611301834863525
"CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21
",3.3243,0.831729898365,2.1899438079918667
"CC(C)(CCl)C(=O)N[C@H]1CCCC1(C)C
",2.9463,0.7370847242309999,3.3381344145753467
"C[NH2+]CC[C@@H]1CCCCN1C(=O)C[C@H]1CCCCO1
",0.91,0.818343236137,3.863537953555938
"Cc1ccc([C@@H]2C[C@@H](c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
",3.46152,0.7608111736059999,3.486013514021331
"C[C@H]1C[C@H]1C(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1
",2.879,0.937907326048,2.837647527719507
"COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1
",3.8143,0.482265338989,1.9676246631367251
"NC(=S)c1cc2cc([N+](=O)[O-])ccc2o/c1=[NH+]\c1ccc(F)cc1
",1.4273,0.42996399677,3.328812138088756
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](CC)c2c(F)cccc2Cl)C1
",2.2974,0.857253705303,4.05231999991335
"C[C@H]([NH3+])COCc1ccc(F)cc1
",0.9727,0.754196023222,3.0018235901589536
"CS(=O)(=O)NC1CCC([NH2+][C@H]2CCC[C@@H]2Cc2ccccc2)CC1
",1.8216,0.8267637224950001,3.9345391566787815
"C[C@H](C[NH3+])[C@H](O)c1cc(Cl)ccc1Br
",2.0139,0.877900181793,3.8326522190461816
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c1
",3.3719,0.642989444054,2.3461677844229034
"CCS(=O)(=O)C[C@H](C)N[C@H](C)c1cnc2cc(C)nn2c1C
",1.81994,0.882947206787,3.54097938393028
"CCCS(=O)(=O)N1CCCc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc21
",3.5517,0.7569727742389999,2.387877155070809
"CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NS(=O)(=O)N2CCCC2)C1
",2.9551,0.861737819911,3.078532069194628
"Cc1ncccc1OCCCOc1cccc(C[NH3+])c1
",1.97982,0.788900061253,2.5377924532163707
"CCn1nnc2c(SCc3cccnc3)ncnc21
",1.9285,0.536802344958,2.4829931742937483
"COC(=O)C1CCN(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)CC1
",2.05668,0.5210016516579999,2.4320360186857712
"CCc1c(C[NH2+]C)cnn1CCC(C)C
",1.1848,0.760917961257,3.6288509424436928
"C[C@H](NC(=O)c1cnc(COc2ccccc2)nc1[O-])c1nc2ccccc2[nH]1
",2.4965,0.523660104913,3.091246563869156
"CCS(=O)(=O)CCN(C)C(=O)c1cc(C)sc1C
",1.87164,0.836602661146,2.560440630574565
"COc1cccc(NC(=O)CN(C)C(=O)c2ccc3nccn3c2)c1
",2.0536,0.7759778034520001,2.211476588289319
"C/C=C/C[S@](=O)C(c1ccccc1)c1ccccc1
",4.1008,0.71947530449,2.9109447417166034
"O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
",2.6761,0.568468996563,3.3488363825585274
"C[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1
",4.0921,0.77344480766,2.857752706460925
"CCOC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CC[NH+](C)C2
",2.5564,0.40877701966,4.166482658744352
"CN[C@H](c1cc(C)sc1C)C(F)(F)C(F)F
",3.52584,0.792744425669,3.623274060338985
"Cc1ccc(S(C)(=O)=O)cc1C(=O)N1c2ccccc2CC[C@@H]1C(C)C
",4.01612,0.789661311206,2.781167663308264
"CC(C)(C)[C@H](O)CCNS(=O)(=O)c1cccs1
",1.8235,0.8684397092239999,2.8925358066060696
"CCc1c(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c(C#N)c1C
",4.2852,0.73054422286,2.7078379618380217
"Nc1nc(=O)n(CC(=O)c2ccccc2)c2sc3c(c12)CCC3
",2.4118,0.750296711879,2.408132779966841
"OC1CC[NH+](Cc2cc3c(cc2Br)OCCO3)CC1
",0.7599,0.856115686928,3.801782370097945
"CCCC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-]
",2.95024,0.638852953619,1.9996142741482483
"CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(OCC(F)(F)F)nc1
",1.765,0.8766886493799999,2.8202505602240624
"CCn1nc(C)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1C
",1.31774,0.8538218294850001,3.148199216295004
"CCc1c(C)nn(CC(=O)N2CCC[C@@H](Cn3cc(C(=O)[O-])nn3)C2)c1C
",-0.04386,0.723415728295,3.4022161096804573
"C[C@@H](c1ccncc1)[C@@H](O)C1C(C)(C)C1(C)C
",3.2282,0.855607607832,3.4326886687950537
"C#CC[C@H](C)OC(=O)CCCc1csc(C)n1
",2.72922,0.573344203279,3.15825279514944
"N#Cc1c(NC(=O)CN2CCc3ccccc3C2)sc2c1CCC2
",3.10528,0.924276676434,2.2615851116823262
"CC(C)(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NS(C)(=O)=O
",1.3115,0.7941827765100001,2.3967243883584484
"CC[C@@H](C)[C@@H](C)Nc1nc(Br)cs1
",3.7521,0.8683044236669999,3.5402968719283594
"Cc1ccccc1NC(=O)c1sc(=S)n(-c2ccccc2F)c1N
",4.55031,0.644917283904,2.1999414147822107
"CC[C@H](C(=O)N1CCC(c2ccsc2)CC1)c1ccccc1
",4.6479,0.768815039751,2.624532678106116
"O=C(/C=C\c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2Cl)CC1
",2.6214,0.679183866015,2.186512372865062
"Cc1ccc(C2(O)CC[NH+](CC(=O)N3C[C@H](C)O[C@H](C)C3)CC2)nc1
",-0.10788,0.8248417636030001,4.4811738526016685
"CCN1c2cc(Cl)c(Cl)cc2NC(=O)C[C@H]1C
",3.5504,0.827994214286,2.944568983863596
"O=S1(=O)CC[C@]2(CC[NH2+]C[C@H]2c2ccccc2Br)C1
",1.3047,0.8437948969519999,5.0942993927736655
"N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
",3.94588,0.482723408788,2.5344381744744973
"CC(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1
",1.9903,0.6058018392450001,2.214587040105694
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1cccc(Nc2cnn(C)c2)c1
",2.2352,0.8161324376189999,3.02406658128144
"CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
",2.6001,0.802324771991,2.731968841942344
"Cc1nn(C)c2ncc(CNn3c(C)ccc3C)cc12
",2.43876,0.793962621149,2.7244300811057234
"CC[NH+]1CCC[C@H]1CN(C)C(=O)c1ccc(N)cc1
",0.408,0.788851548221,4.222426413774963
"CC(C)CCNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
",4.0558,0.7111448715819999,1.9192303562025559
"C[C@@H]1C[C@@H](C)CN(C(=O)CNc2ccc(F)c(C(N)=O)c2)C1
",1.841,0.896945310733,2.909208171413981
"Cc1cc(CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)c(OC(F)F)cc1C
",3.2050400000000003,0.803526053167,3.0287621137522844
"CC(=O)c1ccccc1OCCN1C(=O)N(C)C2(CCCCC2)C1=O
",2.8649,0.6038035248129999,2.8012558455575403
"CS(=O)(=O)/N=C(\[O-])c1ccc(COc2ccc(F)cc2)o1
",1.0642,0.616132201787,2.7136184214931784
"CN(Cc1ccc(C(C)(C)C)cc1)C(=O)CCNC(=O)Nc1ccccc1
",4.1543,0.774321120371,1.9174348849149432
"CCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H](C(N)=O)CC[C@@H]2C)cc1
",2.6487,0.8812611375370001,3.03706319514032
"CC[C@H]([NH2+]C[C@@H]1C[NH+]2CCN1CC2)c1cccc(Br)c1
",0.0463,0.799375052695,6.042479959654906
"CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C1
",3.4489,0.796541930501,2.473093481821829
"O=C([O-])[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1CCS(=O)(=O)C1
",-0.6693,0.7027572290080001,4.106939223252864
"COCCn1nc(C)c(NC(=O)NCc2cc(F)ccc2F)c1C
",2.74624,0.8464273698379999,2.2472446921019067
"CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CCc2ccccc2C1
",4.5407,0.5203687459130001,2.8878117606545888
"COCCNc1ccc(-c2nc(-c3ccccc3C)no2)cc1[N+](=O)[O-]
",3.67852,0.38131110452,2.228365664099835
"CN(C)S(=O)(=O)c1cccc(CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCC2)c1
",4.7076,0.362733258873,2.3743721386156604
"COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4ccc(C)cc4)nc3C2)c(OC)c1
",4.76694,0.632503811567,2.8088458819380917
"CC[C@@H](NC(=O)N(CC)C[C@H]1CCOC1)c1ccc(C)cc1
",3.51412,0.853521219836,2.9818793376670834
"O=C(N/N=C\c1ccc(F)cc1)c1ccco1
",2.1826,0.653012817346,1.9128910716364744
"O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)NC1CCCC1
",2.6408,0.923391063794,2.072743137406537
"CC(C)c1ccc(OCC(=O)N2CCC(Cn3cc[nH+]c3)CC2)cc1
",2.7432,0.806112227155,3.025422390022797
"CSc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1
",3.6682,0.583446043332,2.2219910967031584
"O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccc(Cl)cc1Cl
",5.1099,0.44105952195,2.570940401253395
"Cc1cc(N2CCC([NH+](C)Cc3ccc4nsnc4c3)CC2)nc(N)n1
",1.05562,0.7239043396060001,4.0240113296137885
"CCNC(=O)CNC(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
",1.8226,0.7779870017199999,2.1811916960507567
"O=c1ccc(I)cn1CC1CC1
",1.8629,0.75995295287,2.5596114914777672
"COc1ccccc1-c1nnc2sc(-c3cncc(Br)c3)nn12
",3.6859,0.521089375759,2.4252536650519048
"CCc1nnc(SCCC(=O)Nc2cccc(Br)c2)n1N
",2.4377,0.60252079194,2.243288731253552
"O=C([O-])Cn1c(=O)c2cccn2c2ccccc21
",0.0041,0.652311356017,2.6307774169421414
"c1ccc2c(c1)C[C@H](C[NH2+]C[C@@H]1CCCCO1)S2
",1.8359,0.903752577987,4.154037163296062
"COc1ccc(C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)cc1S(=O)(=O)N1CCCC1
",4.7453,0.386213964921,2.7175746356127237
"COc1ccc(-c2cc(C(=O)N3CCCCC3)n[nH]2)cc1
",2.7114,0.938576693,1.9880206696124996
"O=C1[C@H]2C[C@H]2C(=O)N1Cc1csc(C2CCCCC2)n1
",2.6957,0.8007126263609999,3.186755304578875
"O=C([O-])C1=Nc2nc3ccccc3n2[C@@H](c2cccc([N+](=O)[O-])c2)C1
",1.76,0.538262343341,3.3549530069876594
"COC(=O)c1ccc(NC(=O)Cc2nc(-c3cccs3)oc2C)s1
",3.74082,0.6791837759039999,2.5426522610035924
"COc1cccc2[nH]c(C(=O)NCc3ccccn3)cc12
",2.5015,0.7709007678550001,2.022436306434692
"NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(F)c(Br)c2)C1
",2.7059,0.896599438196,2.5455580971870724
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)Nc1cccc(C(F)(F)F)c1
",1.6533,0.5432173881719999,3.165053353952048
"COc1ccccc1-n1cc(C(=O)N2CCN(C)[C@@H](CCO)C2)cn1
",1.0195,0.889083324112,2.823685834723303
"Cc1ccc2cc(C[NH+](C)CCc3ccccc3)c(=O)n(Cc3ccccn3)c2c1
",3.01062,0.514329752666,3.400640233631024
"CN1CCc2ccccc2[C@@H]1CC(=O)N1CCN(c2ncccn2)CC1
",1.7445,0.849555559214,2.761030131233221
"N#C[C@@H]1CN([C@@H]2CCCN(Cc3ccccc3)C2=O)CCO1
",1.40198,0.855290079953,3.2610520656447517
"CC(C)[C@@H](C)C(=O)N1CC=C(c2ccccc2Cl)CC1
",4.2478,0.782282188928,2.762139985191917
"O=C1C[C@H](C(=O)N(Cc2ccco2)C2CCCC2)c2ccccc2N1
",3.6768,0.899769840239,2.8662413460844096
"CCCC(=O)Nc1cccc(NC(=O)NC2CC[NH+](C3CC3)CC2)c1
",1.7564,0.638885447167,3.2005268591452225
"Cc1ccc(NC(=O)NC2CCCC2)cc1/C=C/C(=O)[O-]
",1.82222,0.8344725603509999,2.554970347941948
"Cc1cc(C(=O)N2CC[NH2+]CC23CCCCC3)sc1Br
",2.5411200000000003,0.821668225847,4.271707125420106
"Cc1ccccc1NC(=O)CSc1nnc([C@H]2CCCN2C(=O)c2ccccc2Cl)n1C
",4.48502,0.514610294718,2.683064137068465
"O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",3.6169,0.644597501376,3.5575050227232716
"C[NH2+]Cc1ccc(Br)cc1Oc1ccc(C)cc1C
",3.55144,0.893666594349,2.8463662149323543
"C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C[NH+]1CCc2ccccc2C1
",2.1546,0.63184476528,5.630679657399926
"Cc1ccc(-c2nccc(N3CCN(C(=O)c4cc(C)ccc4C)CC3)n2)cc1
",4.03126,0.657331782942,2.0907770623924016
"C[C@H](NC(=O)[C@H]1CCCN(C2[NH+]=c3ccccc3=[NH+]2)C1)c1ccccc1
",-2.0264,0.632913618543,4.084673898832587
"C[NH+](Cc1nc(-c2ccncc2)no1)C[C@H]1CCOC(C)(C)C1
",1.3515,0.911485761613,4.217137034753505
"CN1C(=O)Cc2cc(NS(=O)(=O)CCN3C(=O)CCCC3=O)ccc21
",0.4863,0.7804145649969999,2.556760266276976
"CCS[C@H](/C([O-])=N/S(=O)(=O)c1ccc2c(c1)CCC2)C(C)C
",2.4005,0.589034101101,3.548917197336885
"Cc1nc2ccc(NC(=O)Cc3ccc(C)c(C)c3)cc2s1
",4.40276,0.745453980444,1.9277243497425864
"CCCN(C)C(=O)Nc1cc(Br)ccc1Br
",4.0853,0.842818026003,2.1332779923429666
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1cn2cc(Br)ccc2n1
",2.1992,0.701816233275,3.1672671287067526
"Cc1nn(-c2ccc(F)cc2)c(C)c1CNC[C@@H](C)C[NH+]1CCCC1
",2.03264,0.80909068543,3.8769569073126857
"COC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(C(=O)OC)ccc21
",2.5318,0.430157845584,2.6496990205024455
"[NH3+]C[C@]1([C@H](O)c2ccc3c(c2)CCO3)CCOC1
",0.3035,0.8296120177680001,4.0922593526451765
"COc1cccnc1O[C@@H]1CC[NH2+]C1
",-0.1953,0.7504074187690001,4.121089472746581
"Cc1cc(C)nc(N2CCC(Oc3ccnc(C(N)=O)c3)CC2)n1
",1.63514,0.924906821902,2.427914478198163
"Clc1cc(N2CCC[C@@H](Oc3ccccc3)C2)ncn1
",3.1778,0.801900252562,2.596488227458124
"O=S(=O)([N-]c1cc(-c2ccsc2)no1)c1cccc(Cl)c1
",4.4506,0.672965298043,3.3428420819706317
"Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(C(=O)[O-])cc3NS(C)(=O)=O)CC2)cc1
",-0.92638,0.5300290632469999,3.4824430595952416
"CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cccc3c2OCCO3)C1
",2.197,0.8891194934409999,2.731548373030068
"O=C(C[C@H](c1cccs1)n1cccc1)NCc1cccnc1
",3.2405,0.747372503135,2.8359727002954638
"CC(C)c1ocnc1CSCC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
",4.529,0.688780068635,3.314943673611838
"COc1ccc([C@H]2C[C@H](C)N(CC[NH+]3CCCC3)C2)cc1
",1.5517,0.893817012641,4.301994361519419
"C[C@H](Cc1ccco1)NC(=O)c1cc(C2CC2)on1
",2.506,0.895302969533,2.8812186811105427
"COc1ccc(Br)cc1CNc1cnccc1C#N
",3.3364800000000003,0.92203811253,2.2410207383963137
"CC[C@@H](NC(=O)NCC(=O)Nc1cccnc1)C(C)C
",1.7539,0.7465950637630001,2.554032292884223
"Cc1nc(-c2cccnc2)sc1[C@H](C)[NH2+]CC[C@@H](C)[S@](C)=O
",2.29502,0.8439817851270001,4.592217014788398
"O=C(NCCn1cc[nH+]c1)c1nn2ccccc2c1Cl
",1.0333,0.790666862176,3.5553009412800325
"CNc1cc(S(=O)(=O)N[C@@H]2CCCC2(C)C)ccn1
",1.9803,0.890832675648,3.1218762747989057
"CCOc1ccc(C2=CCN(C(=O)[C@H]3CSCCS3)CC2)cc1
",3.5496,0.811567938289,3.1628942790252252
"COc1cccc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1
",0.8295,0.7102886304899999,2.5097454219752238
"Cc1[nH+]ccn1[C@H]1CCC[C@H]1C#N
",1.4754,0.644951289312,4.939976871928359
"CC(=O)Nc1cccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)c1
",3.4687,0.706724192716,2.2263818322833657
"Cc1cccc(/N=C2\NC(=O)S\C2=C/c2ccccc2)c1
",4.52252,0.8455187457819999,2.5970221828533546
"CCOC(=O)C1CCN(c2ccc(N)cc2C(=O)OC)CC1
",1.8349,0.6794680891410001,2.0407485778677152
"C[C@@](O)(c1ccc(Cl)cc1)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",3.1509,0.918839163324,3.462270655178872
"CC[C@@H](NC(=O)NC1CC[NH+](C)CC1)c1nc(C(F)(F)F)cs1
",1.5893,0.7784635566670001,4.211623063673413
"CC(=O)N[C@H]1CCCN(C(=O)CCCC2CCCC2)C1
",2.474,0.840153254518,2.561831012059784
"COCCn1cc(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)cn1
",2.6904,0.854612704312,2.6551567862008856
"CCOc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
",3.4016,0.711605275815,3.2612769614789965
"COc1cc2nc(-c3c(C)cccc3[N+](=O)[O-])oc(=O)c2cc1OC
",3.08882,0.523159514229,2.335063276310421
"COC(=O)N[C@@H](C)CCc1ccccc1
",2.3637,0.823368543568,2.0758284974155816
"CN(C(=O)N[C@H](Cc1ccccc1)c1ccccc1F)C1CCS(=O)CC1
",3.662,0.827048790483,3.1052248369531856
"C[C@@H](NC(=O)N[C@H](C)c1nncn1C)c1ccc(-c2cncnc2)cc1
",2.3935,0.7357357847149999,3.1436950937116737
"O=C([O-])C[C@@H](O)[C@@H](O)C(=O)[O-]
",-4.4019,0.411029638401,4.909460535139839
"C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C2[C@H]3CCCC[C@@H]23)cn1
",-0.4815,0.65455781219,4.185561117774436
"CCC[C@H](C)NC(=O)[C@H](C)Oc1cc(Cl)ccc1Cl
",4.0655,0.828575844844,2.6834032600141846
"C[C@@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccc(F)cc1F
",2.6243,0.890658677769,3.748774001999678
"C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccc(OC(F)F)cc1
",1.8892,0.843738881946,2.8962636537202027
"CC1(NC(=O)NCc2nnc(-c3ccccc3)s2)Cc2ccccc2C1
",3.5618,0.725825346575,2.54986025869443
"COCC[C@@](C)(O)c1ccc(Cl)cc1F
",2.7231,0.8609324712980001,2.77653734356943
"COC(=O)C1(c2ccccc2)CC[NH+](CC(=O)N[C@H](C)c2ccco2)CC1
",1.2465,0.758714699615,3.8423329288612766
"CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1
",4.4294,0.355595798593,3.1332708195433168
"CC1=C2[C@H](c3ccc(C(F)(F)F)cc3)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
",1.7974,0.818174782992,4.231367151789296
"C[C@@H](CNS(=O)(=O)c1ccccc1Br)N(C)c1ccccc1
",3.2523,0.819821740842,2.5694430737555467
"COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc(OC)c1OC
",5.2445,0.385482903887,2.9634957802968493
"O=C(NCc1cccc2ccccc12)NCC1(c2ccccc2)CCOCC1
",4.3874,0.666395910901,2.2020149589351377
"CC[NH2+]C[C@@H](Cc1ccncc1Cl)c1ccc(C)cc1
",2.95302,0.862258236452,3.4916293926265847
"C[C@H]1CN(c2cc(N)cc([N+](=O)[O-])c2)C[C@@H](C)[NH2+]1
",0.3374,0.46056574561,4.315007178994652
"C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]21C
",3.2715,0.78963987281,4.896292577712519
"Cc1ccc(N2C[C@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)co4)cc3)CC2=O)cc1
",5.30862,0.443304356888,2.6226676740097847
"CC[C@@H](CO)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
",2.463,0.921032597593,3.007908622162125
"C[C@@H](Cc1ccco1)NS(=O)(=O)c1ccc(CO)cc1F
",1.8205,0.8582209020110001,2.7171692377706265
"CC[C@H](C)C(=O)NCC(=O)O[C@@H](C)c1ccc(Cl)s1
",3.168,0.809662738646,3.1728593686114706
"C[C@@H](C#N)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
",4.45638,0.663044416541,3.6286669767792588
"CC(=O)Nc1cccc([C@@H](C)NC(=O)NCc2cccc3c2OCO3)c1
",2.9341,0.76243373001,2.6075785063289665
"COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)c(OC)c1
",3.8679,0.44425202967,2.0870319842661558
"CC[C@@H](C)CNc1ccc(N2CCNC(=O)C2)c(Cl)c1
",2.7342,0.8733329347759999,2.790811998178929
"COc1ccc(CN2CC[NH+](Cc3cc(C[NH+]4CCCCC4)cs3)CCC2=O)cc1
",1.1429,0.7018114044329999,4.66875752323797
"CCC(CC)c1nnc(NC(=O)N2C[C@H]3CCCC[C@H]3C2)s1
",4.0956,0.8738271502860001,3.295761578007389
"COc1ccc(F)c(NC(=O)/C=C(/c2ccccc2)C(F)(F)F)c1
",4.4187,0.633139492508,2.1701635732207887
"NC(=O)[C@@H](Sc1ncnc2sccc12)c1ccccc1
",3.01,0.58759413625,2.7802920758598693
"COc1ccc(NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)c(Cl)c1
",4.2796,0.7077726095029999,2.1502448740790445
"Cc1cccc([C@H](CNC(=O)N2CCC[C@H](C)C2)N2CCOCC2)c1
",2.80982,0.906680233237,2.9139806657884826
"CCCn1c(C)nnc1CC(=O)OCC
",1.10212,0.6932768066600001,2.2788002857832783
"COc1cccc(NC(=O)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1
",0.9974,0.699473687347,3.0243419381693815
"C[C@@H]1CN(S(=O)(=O)c2cncc(C#CCO)c2)C[C@@H]1C
",0.7019,0.829508800811,3.5309393508774027
"Cc1cc(C)c2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2n1
",3.0863400000000003,0.720080123845,2.079450455765146
"C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC[C@H](C(=O)[O-])C3)c(C)c2cc1Cl
",2.24072,0.513555058341,3.3593298241078315
"C/C(=N\NC(N)=S)c1ccc(O)cc1O
",0.655,0.343039916593,2.491465811111608
"COc1ccc(C[NH+]2CCCC[C@@H]2[C@H](C)O)c(Cl)c1OC
",1.6754,0.875867432733,4.493896711873008
"Cc1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)nc1
",3.93446,0.6756099217020001,2.3580898060574658
"CN(C)C(=O)c1ccc(Cl)cc1NC(=O)C(=O)N[C@H]1CC=CCC1
",2.2052,0.650176817656,2.8690225881960885
"C[C@@H](O)CC(C)(C)CNC(=O)c1c(F)cccc1Br
",3.1151,0.8591665372149999,2.984922475982337
"O=c1ccc([N+](=O)[O-])cn1Cc1ccc(Br)cc1F
",2.7064,0.6401127062849999,2.180123203879548
"O=C(Cc1c[nH]c2ccccc12)N/N=C/C1=C[C@@H]2SC=C[C@@H]2S1
",3.4408,0.647632430612,3.958534813445402
"CCOC(=O)C1CCC([NH+]2CCC(OCc3ccccc3)CC2)CC1
",2.3724,0.804695462302,3.3209644079363896
"C[C@@](O)(C(=O)N/N=C/c1ccc(Br)cc1)c1ccccc1
",2.8069,0.655775449935,2.6362043184701736
"COc1ccc(C[NH+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(OC)c1C
",2.99572,0.912659153749,5.290650069699117
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",0.6702,0.819012691045,2.9271356382229854
"CC(C)[NH+]1CC[C@H](CN[C@@H]2CSCCC2(C)C)C1
",1.4209,0.812896124789,5.389176029369093
"CC(C)c1cc(N2C[C@H](C(N)=O)CC[C@H]2C)nc(C(C)C)[nH+]1
",2.2327,0.929079933948,4.3420756029654815
"O=C(NCc1ccccc1C#CCCO)N[C@H]1CCOC1
",1.0086,0.734340295233,2.9191025551598515
"Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc[nH+]cc4)[C@@H]3C2=O)c(C)c1
",3.47706,0.602369004308,4.148241663622933
"CC1CCC(C#N)(C[C@@H]2Cc3ccccc3S2)CC1
",4.81358,0.736371132132,3.444497468989331
"C[NH+](CC(=O)Nc1ccccc1)[C@H]1CCCN(c2ccccc2)C1
",1.8088,0.886171458665,3.4677233325029584
"Cn1ncc2c(N3CCCN(C(=O)c4ccccc4)CC3)ncnc21
",1.7158,0.71825899322,2.119323101297823
"CC(C)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2C[NH+](Cc3ccccc3)CC[C@@H]21
",2.8811,0.85870387865,4.326521204512535
"COC(=O)[C@H](C)Nc1ccc(C(N)=O)nn1
",-0.4511,0.696215625307,2.860603245731017
"C[C@@H]1CC[NH2+][C@H](c2ccc(C3CC3)cc2)S1
",2.6514,0.8290401356139999,4.263152486899972
"CC(C)Cn1nccc1NC(=O)CCCn1ccnn1
",1.5495,0.839629062762,2.6046226779825297
"Cc1ccc(C)c(S(=O)(=O)/N=C(\[O-])CCCc2ccc(Cl)cc2)c1
",3.4272400000000003,0.570073529712,2.5790698669270817
"COc1ccc(-c2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1
",4.03,0.511559147853,2.148304862550269
"C[C@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)c1c[nH]c2ccc([N+](=O)[O-])cc12
",2.6417,0.444488494225,4.163140529539144
"Cc1nc2ccc(NC(=O)NCc3ccccc3F)cc2o1
",3.59702,0.756785304839,2.031951928615328
"Cc1c(C(=O)N2CCC(OCc3ccccc3)CC2)oc2c1C(=O)CCC2
",3.92842,0.793922047032,2.3847490387610986
"CC(C)CN(CC(N)=O)C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-0.99,0.7342305073019999,3.89651741435239
"Cc1noc2ncnc(NCc3nc(C(C)(C)C)cs3)c12
",3.29232,0.7860105412739999,2.788904637381321
"O=C(Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)c1ccno1
",1.8304,0.7760514569850001,3.00897622490422
"CC(C)CN(C(=O)N[C@@H]1CCS(=O)(=O)C1)C1CC1
",1.0035,0.8432438053669999,2.9830396507574286
"Cc1cc(C(F)(F)F)cnc1C=O
",2.22132,0.6354308684809999,2.6411641843979647
"CCCc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)CC2=O)cc1
",3.9326,0.819681290369,2.6902120746624245
"Nc1cc(F)ccc1CSc1cc2ccccc2[nH]1
",4.1815,0.532755902126,2.4204195728951468
"C[NH+](C)C1(CNC(=O)c2ccccc2Br)CCCCCC1
",2.4164,0.8004413525480001,3.160183385751596
"CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2c(cnn2C)c1=O
",0.5598,0.6802644413410001,2.4558094783215374
"C[C@H]1CCN(C(=O)NC[C@@H]2CCC[NH+](C)[C@@H]2c2cccs2)C[C@H]1O
",1.1262,0.7735719515539999,4.795844716285923
"O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1
",3.5304,0.622861812856,2.313511378023467
"COc1ccc(-c2noc(-c3[nH]c(C)c(C(C)=O)c3C)n2)cc1
",3.55974,0.72710492029,2.330786407589219
"CCn1c(C2CCN(C(=O)C3CCCC3)CC2)nn(CCOC)c1=O
",1.6073,0.78832252174,2.460646902482168
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cc(C2CC2)nn1C(C)(C)C
",1.7972,0.914076489389,4.5977985151391065
"Cc1nnc2n1CCC[C@@H]2NC(=O)N(C)C1CCC(C)CC1
",2.64152,0.910210058325,3.195504095599913
"C[C@@H](SCC(=O)N1CCCCCCC1)c1nc(-c2cccs2)no1
",4.385,0.7531657768209999,2.9096978529313557
"COc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)cc1
",3.71804,0.889223926585,2.0978339943104025
"O=C(N1CCC(CNS(=O)(=O)CCC2CC2)CC1)C(F)(F)F
",1.5068,0.8032216978129999,2.558159341541385
"C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1CCCNC(=O)C1CCCC1
",3.5334,0.784041341111,3.3092727626307443
"O=[S@](Cc1ccccn1)C[C@@H]1CCC[NH2+]C1
",0.3037,0.840548073113,4.591667921326785
"C[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1Cl)C(C)(C)C[NH+](C)C
",1.9218,0.797283717386,3.9453030487395204
"CCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(OC)cc3OC)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12
",2.1455,0.511395733199,3.745320604751714
"O=C(Nc1ccc2[nH]ncc2c1)c1cnc(Cc2ccccc2)s1
",3.8625,0.5761201143460001,2.2614191528524237
"COc1cc(C#N)ccc1OC(=O)c1ccc(OC2CCCC2)cc1
",4.107480000000002,0.583700279343,2.02467431309972
"CC(C)=CC(=O)N[C@@H](C)CCCO
",1.2298,0.640408380395,2.8691459883489987
"C[C@H]1CCC[C@H](N2CCS(=O)(=O)C(C)(C)C2)C1
",2.0741,0.726417915712,3.818613402756744
"COc1ccccc1N1C[C@@H](C(=O)Oc2ccccc2)CC1=O
",2.6537,0.640924432025,2.2990938928442417
"NS(=O)(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1
",2.3299,0.825152106918,2.2054077824035967
"COC(=O)N[C@@H](OC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
",3.5491,0.496151636126,2.8766359925807543
"O=C(N/N=C\c1ccc(Cl)cc1Cl)c1cc(-c2ccc(F)cc2)n[nH]1
",4.2865,0.504636564808,2.2316490693294053
"CC(C)NS(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)ccc1F
",1.7618,0.896477436489,2.9698249739864746
"CCN(Cc1ccccc1)C[C@H]1CCC(C)(C)[C@@H]1[NH3+]
",2.5552,0.865690112307,3.56820086950791
"C[C@H](O)c1ccccc1OC[C@@H]1COc2ccccc21
",3.2949,0.910161355552,2.8972035804409444
"C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc3c(c1)Cc1ccccc1-3)C2=O
",3.697,0.636677787757,3.516468608403557
"Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1
",0.50342,0.7059409853540001,3.7573652609187262
"O=C(NC[C@H]1Cc2cccc(F)c2O1)c1c(F)cccc1F
",2.8374,0.940099350324,2.6773117879076054
"CCN(CC(=O)NC(=O)NCc1ccco1)c1ccc(F)c(F)c1
",2.4101,0.848967113625,2.3020454331519
"O=C(c1ccc[n+]([O-])c1)N1CCN(C/C=C/c2ccccc2)CC1
",1.7912,0.641167424334,2.37884027651749
"C[C@H](C(=O)NCCn1cccn1)n1ccc(N)n1
",0.0392,0.803080838786,2.9997266417076536
"Cc1ccc(N2C[C@H](C(=O)NC[C@@H]3COC4(CCCCC4)O3)CC2=O)cc1
",2.53992,0.880400329578,3.596876805564486
"Cc1ccc2sc(N(C[C@H]3CCCO3)C(=O)CCSc3ccccc3)nc2c1C
",5.60754,0.449521180142,2.9132789814515725
"COCc1nc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2[nH]1
",2.9077,0.6748541400139999,2.097044250378421
"NNC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
",0.8219,0.482666508422,2.6118575863932194
"CCc1cc(C(=O)Nc2ccc(N3CCCC3)nc2)sc1C
",3.86642,0.901546997193,2.181305774769175
"COC(=O)[C@H](c1ccc(F)cc1)N(C)CC[C@H]1CCCC[NH+]1C
",1.4289,0.812621550115,4.342122837889473
"CCCOc1ccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN2CCOCC2)cc1
",4.6124,0.331322150509,2.9676602719493115
"COc1ccc(-c2ccc(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)nn2)cc1
",1.56802,0.541314582245,2.450329647875906
"O=C(Nc1cccc(Br)c1)c1ccc(OC2CSC2)cc1
",4.1956,0.849155680325,2.0009628512014004
"CC[C@H](CCO)NC(=O)C(=O)Nc1nn(-c2ccccc2Cl)cc1C
",2.04982,0.686470510123,3.061291430841821
"CC(C)[C@@H]([NH2+]Cc1ccc([C@@]2(C)NC(=O)NC2=O)cc1)c1cccnc1
",1.5969,0.6955181040880001,3.987156495471707
"CC(C)c1cc(N[C@@H]2CCC[NH2+]C2)nc(-c2cccc(F)c2)n1
",2.5438,0.909818403936,3.7140994872498365
"C[C@H]1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)C(C)(C)CO1
",0.7971,0.8205425219600001,3.4185796227393475
"COc1cccc(NC2CC[NH+](Cc3ncn(-c4ccccc4)n3)CC2)c1
",1.9353,0.7059137311239999,3.2932350002995605
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC(C)C)[C@H]3C[C@@H]12
",2.52,0.6395378003800001,5.086966576507363
"C[C@@H]1CC(Oc2ccc(C(=O)[O-])nc2)C[C@@H](C)C1
",1.6486,0.8224217663660001,3.5862340863729862
"COc1ccc(Cl)cc1/C=C/C(=O)N(C)CC(=O)NC1CC1
",2.0988,0.819281728573,2.173230280263681
"C[C@H](NC(=O)N1CCOC[C@@H]1C1CC1)c1ccc(Cl)cc1
",3.2214,0.916879503069,2.9783517984142835
"CC(C)CC[NH+](CCC1([NH3+])CCCC1)C1CCCC1
",1.8048,0.710696522447,4.959305860597722
"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCn1cccc1
",3.12472,0.738087266473,2.2437679210468744
"c1cc(N2CCOCC2)ccc1C[NH2+][C@H]1CCOC1
",0.3755,0.871919141155,3.5935001925815278
"C[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)c2ccccc2[NH+](C)C1
",1.09738,0.881919864804,4.495366218556008
"O=C(Nc1ccccc1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O
",3.8144,0.581924393029,2.160733489463661
"CC[C@H](NC(=O)COc1ccccc1C#N)c1ccc(Cl)cc1
",3.85798,0.847590614841,2.374976335017454
"O=C(NC[C@@H]1CCOc2ccccc2C1)c1cc(=O)c2ccccc2o1
",3.1642,0.777460440133,2.6825661636218854
"CSc1nc(-c2ccccc2)c(NC(=O)COc2cccc(C)c2)s1
",4.85792,0.6024220614970001,2.12980508233049
"O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1cccs1
",3.2401,0.834738217274,1.9816621287430658
"C#Cc1cccc(NCc2nc(C(F)(F)F)cc(=O)[nH]2)c1
",2.3821,0.85475855841,2.7574558220236813
"CC[C@@H](C)[C@H](C)[NH+](Cc1c(N)ncnc1OC)C1CC1
",1.0493,0.793475012526,4.671332193640411
"CC(C)CCN(C(=O)Nc1ccccc1CN1C[C@H](C)O[C@@H](C)C1)C1CC1
",4.3382,0.7409251990719999,3.092938160680632
"CC(C)C[NH+](Cc1nnnn1-c1ccc(C(F)(F)F)cc1)C1CC1
",1.8844,0.879021372685,3.8819988119723146
"COC(=O)c1sccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",2.55212,0.498914460609,2.2369889044874807
"COc1ccccc1C(=O)N/N=C/c1c(O)cc(O)cc1O
",1.5759,0.510430819327,2.289650217211978
"CCOC[C@@H]1CCCN(C(=O)c2ccc(C)c(F)c2)C1
",3.0228200000000003,0.83839196889,2.445172437739368
"COc1cccc(OC)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
",4.2452,0.53634056586,1.9508560351999047
"CC(=O)Nc1cccc(OCC[NH2+][C@@H](C)c2ccc3c(c2)OCO3)c1
",2.0771,0.7583655755869999,3.30432161478831
"COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)[C@@H]2C)cc1
",1.0291,0.842771141121,2.8055283837775638
"CCN[C@@H]1CCC[NH+](C(C)C)C1
",0.0516,0.630367813235,5.0087737882224745
"O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccccc1S(=O)(=O)N1CCCCC1
",4.7409,0.51094520092,2.258130137044766
"CC[C@H](C)C[C@@H](CC)[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",1.6278,0.767462794322,4.773984334143622
"CCCN(CC1CC1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
",3.75502,0.7784480975779999,2.5942058856701937
"Cc1ccc(C(=O)NNC(=O)[C@@H]2SCCc3sccc32)s1
",2.90962,0.8209567700570001,3.3855597682746046
"Cc1ccc(-c2nc3ccc(Cl)cn3c2NCc2ccco2)cc1
",5.16822,0.537000899147,2.2716275292647428
"Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)[C@@H]3c1cccc(OCCC(C)C)c1
",4.3722400000000015,0.570848863076,2.999517017291096
"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2ccc(Br)cc2)C[C@@H]2CCCO2)cc1
",2.84372,0.479814623349,3.0947063312587497
"CN(CC1CC[NH+](C)CC1)C(=O)NCc1ccc(F)c(Cl)c1
",1.5452,0.8722092323909999,3.349734454286378
"C[C@@H]1CN(Cc2cccc(Cl)n2)CC[NH2+]1
",0.5025,0.7606359675390001,4.055469463426317
"COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(F)cc1
",4.2487,0.803801953764,1.835221456155768
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@H](C)NC(=O)/C=C\c2ccccc2)cc1
",1.66062,0.478113423409,3.006294098844558
"C/C(=C\C(=O)c1sccc1Cl)N(C)C
",3.0496,0.579969258902,2.9186494006609536
"Cc1cccc([C@H](N[C@@H]2CCOc3c(F)cccc32)c2ccccn2)c1
",4.73192,0.707172065494,3.1764572996423017
"Nc1cc(=O)[nH]c(NCc2ccc3c(c2)OCO3)n1
",0.6929,0.763296342154,2.537578174293749
"Cc1ccn2cc(-c3ccc(NC(=O)[C@H]4C[C@H]4C)cc3)nc2c1
",3.90422,0.771018993229,2.8937029303963246
"NC(=O)c1cccc(CNC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",1.3154,0.7244922100419999,2.980838387873524
"COc1cccc(-c2cn[nH]c2C2CCN(c3cc(N)nc(N)n3)CC2)c1
",2.4237,0.6493523711729999,2.6018940091753
"C[C@@H]1C[C@@H](NC(=O)N2C[C@H]3CC=CC[C@H]3C2)C(=O)N1c1ccccc1
",2.7880000000000003,0.837459312013,3.7750712421803616
"C[C@H]([NH2+]C1CCC(C(C)(C)C)CC1)c1nnc2ccccn12
",2.9586,0.938204256379,3.88751923207634
"CC[C@H](CSC)[NH2+][C@H](C)c1cccc(F)c1
",2.5917,0.8088273455089999,4.1773457371280065
"CC(C)NC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1
",5.0492,0.396796145747,2.1968592783647125
"CC(C)C[C@@H]1COCCN1C(=O)c1ccc2nncn2c1
",1.6164,0.868255150627,3.1712859221207603
"CC(C)CN1CCO[C@H](CNC(=O)C[NH+]2C[C@@H](C)CC[C@@H]2C)C1
",0.1627,0.749833235547,4.644861221285244
"CC(=O)N(C)c1ccc(/N=C/c2ccc(F)cc2)cc1
",3.559,0.7659567920270001,2.1274309052815483
"NC(=O)C[NH+](CCc1ccncc1)C1CCCC1
",-0.0631,0.762787900343,4.077663763183463
"CCNc1ncc(C(=O)Nc2cc(F)ccc2OC)s1
",2.9749,0.881128870202,2.134396015171657
"CCCC(=O)Nc1cccc(CNC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)c1
",4.2798,0.696968578679,2.9947677698608803
"O=C(CCc1nc(Cc2ccccc2)no1)Nc1nc2cc(Cl)ccc2s1
",4.4948,0.494445696431,2.2043730893940094
"Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(Cl)c1
",5.04824,0.6816077334020001,1.87526770640104
"COCCNC(=O)c1ccccc1Oc1ccccc1
",2.8551,0.815724505814,1.5859147343834807
"CCCc1ncc(C(=O)N(C)C[C@H](O)CN2CCOCC2)s1
",0.8607,0.8171082307009999,3.064448016195445
"C[C@H](NC(=O)CN(C)S(C)(=O)=O)c1ccc(-n2cccn2)cc1
",0.9409,0.863295266918,2.6678516351019836
"COc1ccc(-c2csc(/C(C#N)=C/c3cc(Cl)c(O)c(Cl)c3)n2)cc1OC
",5.90388,0.500456606079,2.512866716260296
"Cc1ccnc(S(=O)(=O)C[C@H]2CCCC[NH2+]2)n1
",-0.32538,0.778386931181,4.372948498913762
"C/[NH+]=C(\N)SCc1cccc(F)c1
",0.084,0.537246744034,3.2425320577011343
"C[C@@H]([NH2+]Cc1ccc(Cl)nc1)c1ccc(NC(N)=O)cc1
",2.0502,0.7420034448639999,3.4605034058234967
"COCc1cc(NC(=O)N[C@@H](c2ccccc2Cl)C(C)C)ncn1
",3.7952,0.806995257423,2.8868885729575986
"CCCN(CC[NH+](C)C)C(=O)[C@H]1SCCc2ccccc21
",1.4001,0.868195660152,4.051060641807851
"O=C1CC[C@@H](C(=O)OCc2cc(-c3ccco3)on2)N1
",1.2564,0.854446632631,3.046918866310796
"COc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
",2.7103,0.801524256382,2.1125717088351093
"CN(Cc1ccccc1Br)C(=O)Nc1cccc(Cl)c1
",4.7664,0.8096037123600001,1.8325745866002308
"C[C@H](C(=O)[O-])[NH+](C)C[C@@H]1CCCN1C
",-2.2663,0.5903897044290001,5.145736623580752
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1nncn1C1CC1
",2.3079,0.553456414431,2.516612413211835
"CCc1ccc([C@@H](O)Cn2cc(C(=O)OC)nn2)cc1
",1.3607,0.8426758687970001,2.661904305871237
"C[C@](N)(C(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-])C(F)(F)F
",0.0811,0.740456987484,4.0635317005437654
"COc1cc(C(=O)Nc2ncccc2C)ccc1OCC(=O)N1CCOCC1
",1.88852,0.82184623017,2.0853567754318942
"Cc1ccc(N2C[C@H](C(=O)NCc3nn(C)c(=O)c4ccccc34)CC2=O)cc1C
",2.21964,0.7246334773659999,2.7348199608004045
"Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(Cl)c2)N(C[C@H]2CCCO2)C3=O)cc1
",4.76272,0.647801068455,3.1160866588253717
"O=C(Nc1cccc(Cl)c1)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1
",3.8473,0.470162356549,2.2652747987167206
"COCc1ccccc1CNC(=O)NC(C1CC1)C1CC1
",2.8208,0.804908537402,2.263605028515609
"CCn1c(=O)[nH]c2cc(C(=O)N[C@@H](c3ccccn3)C(C)C)ccc2c1=O
",2.2318,0.725370757043,2.802718263526611
"COC(=O)[C@](C)(NC(=O)[C@H](C)n1nnc(-c2ccccc2)n1)C1CC1
",1.359,0.8038444351270001,3.2966820035811244
"O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(-n2cnnn2)c1
",1.9275,0.402167385157,2.105685646799383
"C[C@]1(c2nc(N)cc(C3CC3)n2)CCCO1
",1.9618,0.8301404836130001,3.679826930883075
"Cc1nc(-c2ccccc2)sc1C(=O)NCCCn1nc(-c2cccs2)ccc1=O
",4.22382,0.422531880047,2.3527010884411084
"CC1=C[C@@H](C(=O)N2CC[C@]3(CCCN(Cc4cccc(F)c4F)C3=O)C2)N=N1
",3.0441,0.7898670910109999,4.342617747238653
"CC[C@@H](CSC)N(C)C(=O)c1cc2cc(C)ccc2o1
",3.95482,0.8073057894300001,3.0582487963807257
"Cc1cc(C)cc(CS(=O)(=O)Cc2cccnc2C#N)c1
",2.68512,0.866408448283,2.4498444161881365
"Cc1ccc2c(CN3C(=O)N[C@](C)(c4ccc(C(C)C)cc4)C3=O)cc(=O)oc2c1C
",4.50044,0.4779268964810001,2.90338776999687
"CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=S)o2)cc1
",4.248,0.479816789974,2.4712223967502003
"O=C1N(CCc2ccccc2)C[C@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[NH+]3CCC[C@]123
",3.3735,0.661021206534,4.948399523000392
"COc1cccc([C@@H](C)CC(=O)Nc2ccc(OC)cc2C)c1
",4.14452,0.8379384377339999,2.238017603508577
"CC(=O)c1ccc(N2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)cc1
",2.4188,0.855713630617,4.518106858618717
"O=C(Cn1c2c(sc1=O)[C@@H](c1ccco1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2)Nc1ccccc1
",4.7938,0.607936103372,4.58562617267144
"COc1ccc(OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1
",1.7457,0.750545861397,2.631418392391895
"O=C(Nc1ccccc1Br)[C@@H]1CC(=O)N(CCc2ccccc2)C1
",3.4788,0.835527777131,2.337688383270581
"COc1cccc(/C=C(\C#N)C(=O)NCc2ccco2)c1OC(C)C
",3.2987800000000003,0.606659994568,2.384314532879941
"Cc1ccccc1CN1CCN(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)CC1
",1.44602,0.7070798893019999,3.2143818095399017
"O=C(COc1ccccc1)NCCn1nc(-n2cccn2)ccc1=O
",0.6242,0.694044093772,2.22737431309972
"C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[NH+]1CCC(O)CC1
",-1.94,0.6753193143780001,4.661642660900712
"CC(=O)N1CCc2cc(S(=O)(=O)[C@@H](C)CC(=O)N3CCN(c4ccccc4)CC3)ccc21
",2.4967,0.691583743379,2.8465325056229887
"CC[NH+](CC)Cc1c(C)[nH]c2ccc(F)cc2c1=O
",1.40032,0.868448714901,3.4348110737020328
"O=C(COc1ccc(Cl)cc1)NCC#CCOc1cccc(Br)c1
",3.6799,0.7216655123319999,2.194634141782661
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccnc(OC(C)(C)C)c1)C2
",1.92772,0.940662328174,3.983078240006965
"CCc1nn(C)cc1NC(=O)Nc1cc(F)ccc1Cl
",3.419,0.892948307993,2.3213350960907384
"CCOC(=O)[C@H](C)c1nc(C)nn1C
",0.7901199999999999,0.683114703202,3.1298485214763625
"Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)nc1
",5.810219999999998,0.348217112576,2.9872059448974966
"Cc1ccc2nc(NC(=O)C[NH+]3CCC[C@@H](C(=O)N(C)C)C3)sc2c1
",0.92632,0.8639545101649999,4.094743522931339
"CS(=O)(=O)CCCC(=O)[C@@H]1CN2CCC[C@@H]2CO1
",0.2435,0.7365991790719999,3.5533660863729857
"Cn1cc(/C=C/C(=O)N(CC(=O)[O-])C(C)(C)C)cn1
",-0.1897,0.729169557062,3.2464569435245165
"CO[C@]1(C)C[C@@H](NC(=O)CSc2ccc(C#N)cc2)C1(C)C
",2.97018,0.83967361378,3.5264997098755195
"Cc1nn([C@H](C)CC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c(C)c1C
",3.78206,0.697552878582,2.8472696481419963
"COC(=O)C1(NC(=O)CCc2ccc(C)cc2)CCSCC1
",2.4826200000000003,0.845916550325,2.389955863390231
"OCc1cccc(Nc2ccc3nnnn3n2)c1
",0.7552,0.716239285613,2.432866804801783
"O=C1CS[C@H](c2cccnc2)N1Cc1ccc(F)cc1
",2.9949,0.8613222698540001,2.59096024562114
"CNC(=O)C[NH2+]C[C@@H]1Cc2ccccc2S1
",0.0128,0.796985783135,4.057449874026888
"Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(C)C[C@@H]1c1ccccc1
",4.01764,0.599235531304,2.7957178907774067
"CCOc1ccc(Br)cc1CN(C(=O)C1CC=CC1)C1CC1
",4.305,0.6754105970190001,2.4584183944076003
"Cc1[nH+]cn(CC[C@@H]2CCC[C@@]2([NH3+])C(=O)[O-])c1C
",-1.16016,0.771794907572,5.599904824206581
"Cc1ccc(NC(=S)N(C[C@@H]2CCCO2)C[C@H]2CC=CCC2)cc1Cl
",5.1825199999999985,0.54160601824,3.3105075888654056
"O=C(NCCCO)c1ccc(CSc2nc3ccccc3s2)cc1
",3.7008,0.485418254733,1.973806650143864
"Cn1cnnc1SCC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",1.1442,0.758197223731,3.2755471265876013
"Cc1nnc(NC(=O)[C@@H](C)N2CCOCC2)s1
",0.50572,0.870127662148,2.574610037375301
"CC(C)(CNC(=O)NC[C@@H]1CC=CCC1)NC(=O)OC(C)(C)C
",2.9452,0.673718839055,3.139877831486244
"C[S@@](=O)(=NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
",3.839,0.805269895221,2.674178270298896
"CCN(C[C@H](C)C#N)S(=O)(=O)c1cn(CC)cn1
",1.07328,0.7846687044339999,3.385019458449735
"C[C@H](c1ccsc1)n1c(CCl)nc2cccnc21
",3.8409,0.65975783142,3.1148954199881964
"CCS(=O)(=O)c1ccc(Cl)cc1C(=O)N(C)Cc1nccs1
",2.8623,0.817593804534,2.444993357186757
"Cc1cnc2c(S(=O)(=O)N[C@@H](c3cccs3)C(C)C)cccc2c1
",4.28032,0.7084050251809999,2.836203383520168
"O=C(CCCn1ccnn1)Oc1ccc(C(=O)N2CCCC2)cc1
",1.8999,0.601385567429,2.2119248919021075
"CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(C(=O)OC)cc1
",1.1764,0.715842484154,3.14943683859443
"COc1ccc(OC)c([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c1
",2.8008,0.8310070585070001,3.1092461925206947
"O=C(CSc1n[nH]c(N/N=C/c2ccccc2O)n1)Nc1nc2ccccc2s1
",3.2968,0.199611080227,2.56239107536738
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCCC(=O)[O-]
",1.02554,0.837988892326,2.4438380902815258
"CCCCN(C(=O)Nc1cc(CC)ccc1CC)[C@H]1CCS(=O)(=O)C1
",3.6325,0.7803138153210001,2.8727609960592115
"[NH3+][C@H]1CCC[C@@H](N2CCS(=O)(=O)CC2)C1
",-0.7301,0.678239136074,4.264827383580592
"CCNc1ccc([N+](=O)[O-])c(N)n1
",1.0038,0.544413261979,2.3453364533055296
"C[C@](O)(CNS(=O)(=O)c1cccc2ccccc12)CSc1ccccc1
",3.6614,0.591105353786,2.7245373420878014
"O=C(Nc1ccccn1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
",3.4294,0.553106227315,2.0313300823304896
"COc1ccc(N)c(S[C@@H]2CC[NH2+]C2)c1
",0.7052,0.7577531145749999,4.202612218345816
"Cc1ccc2c(c1)C1=C([C@@H](c3cccs3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1
",4.255719999999998,0.6712645143870001,3.630500254531992
"Cn1ncnc1CCNC(=O)NCCNC(=O)c1ccc(Cl)cc1
",0.7402,0.651852411369,2.189711763266036
"CCOc1cccc(NC(=O)[C@@H]2C=C[C@H]([NH3+])C2)c1
",1.2104,0.7948939615780001,3.6245643126173297
"Cc1nc(C)c(C(=O)Oc2ccccc2C(=O)NCc2ccccc2)s1
",3.90914,0.530875563002,1.954157555991726
"COc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1
",3.5615,0.820930053455,1.9450963621930557
"Cn1cnnc1[C@H]1CCCN1Cc1ccc(O)c([N+](=O)[O-])c1
",1.766,0.687580888763,3.034890944235148
"CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3n[nH]c4ccccc34)ccc21
",2.3148,0.508536828576,2.4152544149546227
"O=C(COC(=O)c1ccco1)Nc1nc2ccccc2s1
",2.6848,0.7461586867100001,1.9737387023993824
"Cc1c(OCc2nnn[n-]2)ccc2c3c(c(=O)oc12)CCC3
",1.31132,0.680390461047,3.513457491802141
"O=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H]1c1ccccc1
",3.5054,0.768176476073,2.463022907876409
"C[C@H]1[C@H](C)[C@@H](N)c2cc(F)cc(F)c2S1(=O)=O
",1.7765,0.729318147232,4.218549297105846
"O=C1OCC[C@H]1Sc1ccc(Br)cc1[N+](=O)[O-]
",2.7649,0.484070949442,3.0232498491592597
"C[C@](O)(c1cccc(Br)c1)[C@@H]1CCc2cccnc21
",3.7816,0.8866255194239999,3.344188629546613
"CN(C)c1ccc(C[NH2+]C2CC2)cc1
",0.9784,0.762528764199,3.3145172720826714
"Cc1c(C(=O)Nc2ccccc2CN2C(=O)CCC2=O)cnn1C(C)C
",2.67372,0.8334855243629999,2.3802794894636623
"COCCN(Cc1ccc(C)o1)C(=O)[C@@H]1COc2ccccc21
",2.73922,0.818070412006,2.8846938928442416
"C[C@@H]1OCC[C@H]1C(=O)O[C@@H](c1ccccc1)c1nccs1
",3.2007,0.801710837266,3.5916835579833712
"COc1ccc(CC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
",3.7589,0.7204068709649999,2.046402403873195
"CC(C)c1nn(C)c2sc(C(=O)Nc3ccnc4ccnn34)cc12
",3.0532,0.614523206803,2.862530994035268
"CC(=O)NCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
",2.5258,0.628408580088,2.181325489463662
"Cn1cc(C[NH2+]Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C(C)(C)C)n1
",3.3726,0.659254887996,2.9316768873331918
"COc1cc(OC)c(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",1.9785,0.7649132995119999,3.5085944666934603
"CC(C)(C)c1nc(SCC(=O)N2CCOCC2)c2ccccc2n1
",2.8782,0.627401715319,2.2808988673384345
"C/C(=N\NC(=O)C1CCCCC1)c1ccc(C)cc1
",3.41552,0.6415157291420001,1.882920738396312
"O=C(NCc1nc(-c2cccs2)n[nH]1)[C@H]1C[C@H]1c1ccc(F)cc1
",3.0922,0.7391295728589999,3.1298910248106493
"COc1ccc(S(=O)(=O)N(C)Cc2ccsc2)cc1
",2.5774,0.8498951807790001,1.94413776790768
"COc1cccc(NC(=O)C(=O)NCc2cn3ccsc3n2)c1
",1.6593,0.718544125205,2.2909313813654433
"C=CCN1C(=O)NC(=N)[C@@H]1CC(C)(C)C
",1.97967,0.6896463562880001,3.98520778735641
"COC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1Br
",3.3118199999999995,0.586203013369,2.0611918187252183
"O=c1oc2ccc(Cl)cc2cc1-c1cn(-c2ccccc2)c(=S)[nH]1
",4.96169,0.391261010944,2.506947185260921
"CN(C1CCCC1)[C@H](C[NH3+])c1ccc(F)c(Br)c1
",2.7456,0.904881483823,3.390971112295889
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(OCc2ccccc2)cc1)N(CCO)C3=O
",4.87132,0.411377822206,2.8006454638974905
"CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc12
",5.0967,0.616221441067,2.2135634151080072
"Cc1noc(C)c1[C@@H](C)NC(=O)c1ccccc1F
",2.92154,0.916805718642,2.578231008526716
"CN(C)C(=O)c1ccc(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cc1
",2.9742,0.896053017161,2.4404156724334958
"COc1cc(CCNC(=O)Cc2ccc(-n3cccn3)cc2)ccc1C
",3.09072,0.704241659884,2.0154208740790445
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2sccc2C1
",3.0323,0.7831562244879999,2.8181865938931936
"O=[N+]([O-])c1cc(F)c(F)cc1[N+](=O)[O-]
",1.7812,0.546070750611,2.2229267395382912
"COc1ccc(CN2CC[NH+](Cc3cccc(C)c3)CC2)cc1Br
",2.66682,0.842453811822,3.144917753822794
"COCC1=C2[C@H](c3ccc(OC)c(OC)c3OC)C(C#N)=C(N)O[C@H]2N=N1
",2.21248,0.814607368518,4.0145676991421695
"COC(C)(C)C[C@H](C)[C@@H](C)O
",1.8184,0.6840931903409999,3.532598996678301
"CC(=O)Oc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl
",4.171,0.654309003682,1.714432214596625
"Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3Cl)[nH]c(=O)c2c1C
",4.51524,0.62327748313,2.7895171757676347
"C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12
",1.6701,0.4445730297510001,5.001562782489295
"COc1ccc(C(F)(F)F)cc1F
",2.8531,0.619773122302,1.6891392975201374
"CC[C@@H](C)S(=O)(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",-0.0774,0.6760047632709999,4.712933022711282
"C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12
",2.4534,0.375164048457,4.865067612827088
"C=CCn1cc[nH+]c1-c1ccc(C(C)=O)cc1
",2.3578,0.583651087318,3.415358889532864
"CC(C)N(C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)C(C)C
",1.9806,0.587171788732,2.589078596328521
"C[C@@H]1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)C1
",2.2356,0.8688708032269999,2.5479764281061157
"CC(C)([NH3+])COCc1cccc(O)c1
",0.9293,0.7634683243539999,2.811363176785255
"CC(Cc1ccccc1)(n1nnc2ccccc21)n1nnc2ccccc21
",3.6397,0.481351281902,2.5865151926072514
"O=C(CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)Nc1cccc(F)c1
",2.8892,0.505000607235,2.326336839964229
"C[C@@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1nc(C(C)(C)C)no1
",2.7214,0.8243390930560001,3.3698913839124325
"COc1ccc(CC(=O)Nc2nccs2)c(OC)c1
",2.3415,0.912638906228,1.948418174293748
"CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(N4CC[NH+](CC)CC4)n3)c(C)n2)CC1
",-2.01508,0.556578344493,4.678780651700624
"CCOc1ccc(Nc2nc(CSc3nc4ccccc4o3)cc(=O)[nH]2)cc1
",4.3457,0.431401029173,2.517634373930955
"COc1ccc(C)cc1NC(=O)C[S@@](=O)[C@H](C)c1ccccc1
",3.45202,0.8631206206659999,2.9009528564318288
"CC[C@](C)(NCC(=O)N(C)OC)c1nccs1
",1.3777,0.7905959976960001,3.647809117642858
"C[C@H]1C[C@@H](C)C[NH+](CC(=O)Nc2ccccc2)C1
",1.1859,0.8364232741840001,4.187111160590813
"COc1ccccc1[C@H](C)Nc1nc(C)c(C(=O)[O-])s1
",1.99672,0.916341640578,3.022689355821286
"COC(=O)c1cccc(OCc2c(F)cccc2Cl)c1
",3.8447,0.778360970621,1.7373526085782522
"C[C@@H](C(=O)NCc1ccc2c(c1)OCCCO2)[NH+]1CCCCCC1
",1.3115,0.883374465113,3.7303237869972885
"COC(=O)[C@@]1(Nc2cc(C)cc(F)c2)CCCC[C@H]1C
",3.66792,0.8348565785500001,3.2669938963319503
"O=[S@@](Cc1ccc(OC(F)F)cc1)Cc1cn2ccccc2n1
",3.3846,0.679473926164,3.064112773963122
"CCC(CC)c1cc(C(=O)N(C)Cc2ccc(C#N)cc2)on1
",3.722080000000001,0.791751869751,2.5660650133584504
"CCC(CC)c1nnc(NC(=O)c2ccc(SC)nc2)s1
",3.8109,0.793978117884,2.5377447938350386
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1
",2.451,0.923818158529,2.0285832825892167
"CCCN1Cc2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2C1=O
",3.9667,0.8490875534289999,2.1263151922205985
"COC[C@H](C)NC(=O)C1CCN(C(=O)c2ccoc2)CC1
",1.2829,0.8979994511980001,2.6530403028248006
"S=c1[nH]c(-c2cccs2)nn1C[NH2+]C1(c2ccc(Br)cc2)CCOCC1
",3.65849,0.565860017537,3.7720802991802596
"CC(C)(C)n1ncc(N2CCCC2)c(Cl)c1=O
",2.2519,0.774384329541,2.4075886554191523
"Cc1ccc([C@@H](Cl)[C@@]2(C)CCCO2)c2ccccc12
",4.99722,0.671371158743,3.431986065444049
"C[C@H](C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1)n1cccn1
",3.7835,0.741442980776,2.79646662011697
"O=C([O-])CC[C@H]1CCC[NH+](Cc2cccc(C3CC3)c2)C1
",0.889,0.857222122324,4.600628434659393
"CN[C@]1(C#N)CCC[C@H]1CCOc1cc(C)ccc1F
",3.1849,0.8849249349449999,3.591797422805476
"C[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)N1CCc2ccccc21
",3.4226,0.7503307931559999,2.5692560588024094
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+][C@@H]1CCOC2(CCCC2)C1
",3.3262,0.8905669898549999,4.4374762470667735
"COc1cccc(-c2cc(CNC(=O)[C@@H](c3ccc(F)cc3)N(C)C)no2)c1
",3.4084,0.663632927205,2.6796336925050994
"O=C(COC(=O)c1ccccn1)Nc1ccc(F)cc1
",2.0162,0.870222551319,1.6733109370918413
"COC(=O)[C@]1(Nc2ccccc2Br)CCCC1(C)C
",3.9829,0.8241682372069999,3.2935179907752365
"CCC[C@H](C(=O)N[C@@H]1CCCCC1(C)C)C(N)=S
",2.7738,0.750949025958,3.495623701757601
"CC(C)(C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccccc1
",4.4703,0.659223148991,2.298707656563959
"CC(C)NC(=O)CC1CCN(C(=O)[C@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1
",-0.6438,0.7798238385340001,3.7880178235795183
"Cc1ccc(C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)c(C)c1
",3.55694,0.8735924709899999,1.837718886553056
"O=C(NCc1ccccc1)Nc1ccc(OC(F)F)cc1OC(F)F
",4.2111,0.700201554876,2.071974972440378
"C[C@H]1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1
",3.247,0.677439993971,2.9579644896529733
"CS(=O)(=O)CCNC(=O)CCOc1ccc(Cl)cc1
",1.2697,0.8327498036100001,1.8588285293233344
"Cc1ccc(-c2nnco2)cc1NC(=O)N[C@@H](C)C(C)(C)C
",3.60112,0.8846177129989999,2.914964120413808
"C[C@H](NC(=O)C1CCCCC1)C(=O)NCc1ccc(N2CCOCC2)cc1
",2.2244,0.804285433646,2.4316811037632977
"Cc1ncsc1CC[S@@](=O)Cc1ncn(-c2ccccc2)n1
",2.52362,0.694733211457,3.3954108031061154
"CCOc1cccc(C[NH+]2CC[C@@H]([N+]3=CCCC3)C2)c1OC(F)F
",1.721,0.771103055735,4.898789323902862
"CN1C(=O)COc2ccc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])cc21
",0.6455,0.662098810884,3.2930329969936114
"CC[NH2+][C@@H]1CC[C@H](N2CC[NH+](C)C(C)(C)C2)C1
",-0.9003,0.689350633847,5.912038026461597
"COC[C@H]1CCCN1c1nccc(OCc2ccccc2)n1
",2.6708,0.8172262230320001,2.673821457691915
"COc1cccc(F)c1[C@H](C)NC(=O)c1cccc(N2CCCNC2=O)c1
",3.245,0.834070598047,2.718679640044829
"CNS(=O)(=O)c1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1
",3.0108,0.7002415197540001,2.3025433444554033
"CC[C@@H](Nc1nnnn1-c1ccccc1)C(=O)NC[C@@H]1CCCO1
",1.148,0.8008038736380001,3.105915420415045
"C[C@](N)(C(=O)NCCc1ccc(O)cc1)C(F)(F)F
",1.3306,0.784890522422,2.8448049375208004
"COC(=O)C(C)(C)C[NH+](C)Cc1ccccc1F
",1.0396,0.806883587063,3.74797907383435
"CC[C@@H]1c2ccc(OC)cc2[C@@H]([NH2+]C)[C@@H]1C
",2.0728,0.832456166232,4.303100421382854
"O=C(NC[C@@H](O)COc1cccc(Cl)c1Cl)Nc1ccccn1
",2.9498,0.736295635333,2.575817991822186
"CCCCCCO[C@H](F)C(=O)[O-]
",0.6288,0.545570208897,3.4740979977118114
"Cc1ccccc1Oc1cc(-n2nc(C)c(C#N)c2N)ncn1
",2.52532,0.795992982151,2.524219772973833
"C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)CC1
",1.7635,0.899318001449,3.6192191273269447
"Cc1c(C(=O)c2cccc(C#N)c2)oc2ccc(F)cc12
",3.983,0.643247921661,2.1644712605886234
"CC1(C)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2[S@@]1=O
",2.7871,0.597982556871,3.693432103676739
"CCN(C(=O)Cn1cccc(C(F)(F)F)c1=O)C1CC1
",1.878,0.854012749044,2.39333234110987
"O=C(NC[C@H]1CC[NH+](C2CC2)C1)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",2.1856,0.659078284155,4.414320246686994
"C[NH2+][C@H](C)c1ccn(CCC(C)(C)C)c1
",2.1785,0.7873119380850001,4.233464266646353
"Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cn4ccccc4n3)c12
",2.55442,0.484953381319,3.3163225123894917
"C[C@@H](CCc1ccc(O)cc1)NC(=O)N1CCc2ccccc21
",3.4856,0.887981857993,2.4636323543827032
"C[NH+](C)C1(CNC(=O)N[C@@H]2CCCOc3ccccc32)CCOCC1
",0.8932,0.7688740302889999,3.778831230172925
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)Nc1cccc(C[NH3+])c1
",-0.2882,0.7125212707899999,5.022475146886271
"C[C@H](O/N=C/C(=O)Nc1ccc(F)cc1)c1nc(-c2cccs2)no1
",3.6393,0.521348206482,3.1167773840190787
"Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ns2)cc1
",4.55274,0.652144507274,2.049819426063598
"CC(C)c1ccccc1N1/C(=N/C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21
",2.9361,0.719188551313,3.575999616730721
"Cc1cc(C)nc(SCCn2c(N3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1
",2.11514,0.429729289822,3.5433062069728125
"CCOc1ccc(C(=O)N2CCOCC2)cc1
",1.5577,0.805002839537,1.5827168173193655
"Cn1cc(Br)cc1C(=O)NCCCOC[C@@H]1CCCO1
",2.1031,0.773485511603,2.831716842019299
"O=[N+]([O-])c1cccc(CNC2CC[NH+](C[C@@H]3CCOC3)CC2)c1
",0.7682,0.609947694978,3.945222637234179
"O=C(C#Cc1ccccc1)N1CC[C@]2(CCCN(Cc3cccnc3)C2=O)C1
",2.4744,0.7596512491699999,3.50853976530063
"CN(C)C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
",2.6833,0.7392240703899999,3.3145750973706716
"CC(C)c1ccc([C@]2(C)NC(=O)N(Cc3csc(CC(=O)N(C)C)n3)C2=O)cc1
",2.8644,0.7315437250139999,2.993964292343213
"O=C(NCc1nc2ccc(F)cc2[nH]1)[C@@H]1C[C@H]1[N+](=O)[O-]
",0.9834,0.651868372765,3.285836983245036
"O=C(C[C@@H]1C=CCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",1.6469999999999998,0.734640474897,2.895608914414185
"CCn1c(C)cc(C[NH2+]CCc2cccc(C)c2)c1C
",2.73936,0.776361092042,3.159985575611218
"CC[NH+](Cc1ccco1)[C@@H](C)[C@@H](C)C[NH3+]
",-0.0491,0.702496183497,5.3799726565150525
"C[C@H]1CN(C(=O)C2CC[NH+](CCc3ccccc3)CC2)C[C@H](C)O1
",1.1598,0.909642363772,4.0192354777490165
"Cc1c(C(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)CC2)cnn1-c1ccccc1
",3.40792,0.622214489625,2.940949533211791
"C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)[O-]
",-0.2849,0.8094347286910001,3.1191178132950323
"CN(C)C(=O)c1cccc(CN2CC[S@@](=O)C(C)(C)C2)c1
",1.7313,0.860275451842,3.2214657196916097
"CCN(CC)C(=O)C[C@H](C[NH3+])N(C)C(C)C
",0.1956,0.6959285034,3.785392259213282
"CSc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
",3.9239,0.515249734181,2.2679477400598
"Cc1cccc(C)c1OCCCn1cnc2c(cnn2C)c1=O
",2.21594,0.6795915605230001,2.271706400192768
"C[C@@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C[C@@H](C)O1
",1.638,0.834718262928,2.89450110206862
"C[C@@H](Cc1cccs1)NC(=O)NCCc1ccccc1
",3.221,0.82867920199,2.3172766912444835
"COc1ccc(OC)c(NC(=O)[C@H](C)Nc2ccc(F)cc2)c1
",3.282,0.8434272667470001,2.172611834277808
"COc1ccc(S(=O)(=O)NC[C@H]([NH3+])c2ccccc2)c(C)c1
",1.26512,0.8499546040979999,2.933379013225913
"COc1ccc(CCNC(=O)c2nc3nccc(C)n3n2)cc1OC(F)F
",2.01522,0.680820505248,2.4719834517165644
"COc1cccc([NH+]2CC[NH2+]CC23CCCCC3)c1
",0.4915,0.814505188731,5.2776924480005984
"CCCN(CC(=O)OC)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",-0.5483,0.657943029366,3.798103715569315
"O=C(Cn1cncn1)N[C@H]1CCc2[nH+]ccn2C1
",-0.9751,0.795091181115,4.25869875815946
"O=C(COc1ccc(I)cc1)Nc1cc([N+](=O)[O-])ccc1F
",3.3560000000000003,0.452061886397,1.9349162953960888
"CC1CC[NH+](CCNC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1
",1.0271,0.809058183476,4.0606173390339215
"COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1C[NH+]1CC[C@@H](O)C1
",2.0771,0.6719864069399999,3.943525305720647
"C[NH+](Cc1ccc(F)cc1)[C@H]1CC[C@H](O)C1
",0.7538,0.791080223579,4.359114617187049
"CC(=O)Nc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H](C)CS3(=O)=O)c2)cc1
",2.2098,0.817876863184,2.650889436760844
"CN(C)c1nc2ccc(NC(=O)C(=O)Nc3cnn(C)c3)cc2o1
",1.2045,0.708631058458,2.5518651805686634
"O=C(Cn1c(CCO)nc2ccccc21)N1CCCc2ccccc21
",2.5505,0.7955047690770001,2.1607458620986666
"COc1ccc(CNC(=O)COC(=O)c2ccccc2Br)cc1
",2.9309,0.7785677199519999,1.6913608380625913
"Cc1nnsc1CN(C)C(=O)C1CCCCC1
",2.38522,0.8310174758709999,2.5151108126097874
"COC(=O)[C@]1(C(C)C)O[C@]1(C)c1ccc(CC(C)C)cc1
",3.6983,0.59589801201,3.4755829401539
"Cc1nn(Cc2ccc(C(=O)NCCCN3CCOCC3)o2)c(C)c1Cl
",2.24674,0.747426940016,2.374203086137257
"Cc1cc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C
",4.52184,0.36199799907,3.0712987334877724
"O=C(Cc1ccc(CNC(=O)c2cnc3cccnn3c2=O)cc1)Nc1ccccc1F
",2.3398,0.488143397099,2.2589082306902526
"O=C1c2cccnc2CN1Cc1ccc(F)cc1
",2.3767,0.810160818496,2.032105958536293
"COc1ccc2c(c1)CCc1c(C(=O)NCC[NH+]3CCCCC3)n[nH]c1-2
",0.9825,0.759530057997,3.5835867769130534
"O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(CCc3ccccc3)CC2)[C@H]2CC[C@@H]1C2
",0.7855,0.796121702376,4.229163232771528
"CCCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
",3.5192,0.6411497415990001,1.9775461439207012
"Cc1nn(C)c(NS(=O)(=O)c2cc(Cl)c3c(c2)C[C@@H](C)O3)c1C
",2.81454,0.912322379172,3.145416293024705
"C[C@H]1C[C@@H](C)C[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)C1
",-0.6036,0.7843475645569999,5.213471597309199
"COc1cc(OC)c(OC)cc1/C=N\NC(=O)c1ccncc1
",1.8713,0.65401117878,2.0547606013762003
"COc1cccc(/C(C)=C/C(=O)NCc2cn(-c3ccccc3)nn2)c1
",2.9956,0.6883214201119999,2.264420874079045
"O=C(N[C@H]1CCC[NH2+]C1)C1CCOCC1
",-0.745,0.662841729973,4.0062309449680304
"O=S(=O)(NCC[C@@H]1CN(Cc2ccco2)CCO1)C1CC1
",0.9523,0.823072916997,2.9912005375053745
"COc1ccc(C2(CNC(=O)C(=O)Nc3cccc(NC(C)=O)c3)CCCC2)cc1
",3.2203,0.6286061944479999,2.241283082511945
"COc1ccc(CNC(=O)C2CCN(c3nc4cccnc4s3)CC2)c(OC)c1
",3.2413,0.659181708493,2.2811209654772675
"COc1cccc(NS(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCOCC3)c2)c1
",2.58822,0.560927048188,2.5871889613308454
"O=C1CCC(=O)N1C[C@H](O)COc1ccc(Cl)cc1
",1.2287,0.835427017889,2.4476568039939495
"CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(Cl)s2)cs1
",4.8996,0.554286120975,2.3865446272925688
"O[C@@H](C[C@H]1COCCN1C[C@H]1C[C@@H]1c1ccccc1)c1ccccc1
",3.6146,0.851565886905,3.444428414737533
"O=C(NCc1nc[nH]n1)Nc1ccccc1C(F)(F)F
",2.1452,0.8105059621420001,2.7157712898969315
"CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)ccc1OCC(=O)[O-]
",1.9878,0.7006539054369999,3.2327573611441505
"CC(=O)Nc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1
",3.3153,0.8923932141259999,1.7914089651272054
"Cc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c(C)n1-c1cc(Cl)ccc1Cl
",4.64991,0.689969148726,3.0586275002995604
"Cc1ccccc1-c1cnc(NC(=O)N(C)[C@@H](C)CC#N)s1
",3.8844,0.90037323826,2.996556062406242
"Cc1ccc2nc(COC(=O)c3ccccc3OCc3csc(C)n3)cc(=O)n2c1
",3.70384,0.42930258789,2.42411320984016
"CN(C)C(=O)CN(C)C(=O)[C@@H](Cc1ccccc1)n1cnnn1
",0.0035,0.7705030085079999,2.9083380362008846
"COc1ccc(CCNCc2ccc(Cl)s2)cc1OC
",3.751,0.7669849466740001,1.9388485889137053
"Cc1ccc([C@](C)(O)CNC(=O)C(=O)Nc2ccccc2C(C)(C)C)o1
",2.84792,0.727757598011,3.0564692636797237
"O=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl
",1.8492,0.6259252115999999,2.691745205272378
"CN1C(=O)C[C@H](C(=O)NCc2ccnc(OC(C)(C)C)c2)[C@@H]1c1cccnc1
",2.4897,0.857975875138,3.377302654747876
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-n2cccc2)cc1
",3.292,0.485865764856,2.637450454373738
"CCc1ccc(N2C(=O)C[NH+](Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",1.15472,0.849943035515,4.182242313570513
"Cc1nc(-n2cnnc2[S@](C)=O)c2c(-c3ccccc3)csc2n1
",2.98482,0.559079734242,3.306979353170245
"O=C(CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O)Nc1cccc(Br)c1
",3.4937,0.707888653429,2.396299646048549
"C[S@@](=O)Cc1cccc(C(=O)N2CCCC2(C)C)c1
",2.5797,0.8505058881540001,2.9903351505385505
"O=C(Nc1cc(C(=O)N2CCN(c3cnccn3)CC2)ccc1Cl)c1cccs1
",3.4062,0.676069981919,2.2175423940486976
"COc1ccccc1-c1n[nH]c(/N=C(\[O-])Cn2ncc3ccccc3c2=O)n1
",1.2807,0.41900737453,2.9668861771412964
"O[C@@H](CCOc1ccccc1)Cc1nccs1
",2.5156,0.853848690078,2.573279191221454
"CC[C@@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccc(Cl)cc1
",2.698,0.889562191817,2.7485956619562266
"CC[C@](C)(CO)NC(=O)Nc1ccc(SC)c(F)c1
",2.8301,0.724404695895,2.915218982769668
"CC(C)[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NC(N)=O
",3.8231,0.523332095844,2.7841089717894185
"COc1ccc(-c2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1OC
",5.3153,0.563423222935,2.0099318322833657
"Cn1cc(CC(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21
",3.1953,0.664049914665,2.9370127461696587
"Cn1nc(-c2ccncc2)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
",3.2362,0.665173326227,2.837635615582021
"CCOc1ccc(C2=CCN(C(=O)c3ccn(C4CCCC4)n3)CC2)cc1
",4.3264,0.759417218571,2.459294803123319
"CC[NH+](CC)[C@@H]1CCN([C@@H](C)C(=O)NC2CCCCC2)C1
",0.8228,0.7736211706589999,4.027904340787165
"Cc1cc(C(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)nn1C
",0.19592,0.747903394298,2.0159046081386687
"CCC[C@@H]1CN(C(=O)Nc2cc(OC)ccc2OC)C[C@H]1[NH+](C)C
",1.4807,0.835454171652,3.7576944014340254
"CCOC(=O)C1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1
",2.2912,0.83344428104,2.747377925730888
"C[C@@H]1CSc2ccccc2N1C(=O)c1cccc(OCC(F)F)n1
",3.8665,0.812649752094,3.1745609880315486
"COc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1
",2.64728,0.668141313066,2.13399354386895
"O=C([O-])CCC(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)NCc1ccccc1
",-0.4905,0.753257406754,3.266973516723976
"N/C(CC[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1)=N/O
",-1.4505,0.19176974272,4.651409983194941
"CCCc1[nH]nc(C(=O)NC[C@@]2(C)CCCO2)c1N
",1.2433,0.756119119668,3.402265512266806
"CS(=O)(=O)CC1(C[NH2+][C@H]2CCC[C@@H](C3CC3)C2)CC1
",1.3434,0.809782831133,4.562367426390795
"COCC[C@@]1(C(=O)[O-])CCCN(C(=O)NCc2ccc(OC)cc2)C1
",0.7734,0.798236999303,3.0464593620410563
"Fc1cccc(CN2CC(n3cccn3)C2)c1F
",2.2182,0.8335285044600002,2.3797955164896525
"Cc1c(CNC(=O)Nc2cccnc2-c2ccccc2)cnn1C
",3.11222,0.765377034907,2.162982636765939
"CCN[C@]1(C(N)=O)CCC[C@@H](N2CCO[C@@H](CC)C2)C1
",0.8734,0.797731396988,3.8003147943730116
"CC(C)NC(=O)CN1CCN(CC(=O)NCc2cccc(Cl)c2)CC1
",1.0984,0.768090844742,1.9055540933195
"CCc1nn(C)cc1C[NH2+]C[C@@H](O)C[NH+](C)C
",-2.4487,0.525793084259,5.318242228010751
"CC(C)C[C@@H](C[NH2+]C1CC1)C[C@@H]1COc2ccccc21
",2.9408,0.8051605382189999,4.239486925408136
"COc1ccc(C2=NN=C[C@H]2CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c(OC)c1
",2.1626,0.738801487791,4.173596201800785
"C=C(C)C[C@@H](O)c1ncccn1
",1.4762,0.694819935855,3.28290057638314
"C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)C[C@@H](C)O1
",3.4101,0.7053930313660001,2.879393581902296
"N#C[C@@H]1CCO[C@H]1[C@@H]1CC=CCC1
",2.27138,0.576662161853,4.229154393871837
"O=C1CC(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",0.8254,0.855924634883,3.4989136204321696
"CCc1cc(N2CCC([NH2+][C@@H]3CCSC3)CC2)nc(N2CCCC2)n1
",1.6769,0.870589768246,3.986199213540908
"O=[N+]([O-])c1cn(C[C@@H](O)COCc2ccccc2Cl)cn1
",2.0224,0.6268292981870001,2.9593289599304065
"O=C(NCc1ccc(Cl)nc1)NCc1cc2ccccc2o1
",3.4806,0.708354731808,2.1378832129559875
"CC[NH+]1CCC[C@@H](CNC(=O)NCCn2cccc2)C1
",0.1021,0.6978889895460001,4.371351060547044
"CS(=O)(=O)[N-]c1ccc(Cl)cc1C(=O)Nc1cccc(Br)c1
",4.3196,0.792695541719,2.853777972571372
"C=CCNC(=O)C[NH+](CC)C1CC1
",-0.6442,0.550023989534,4.6843415022468635
"N#CC1=C(N)N2C(=O)CCSC2=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
",2.08656,0.637023703376,3.3926058121127225
"CCOC[C@@H]1CCC[NH+](Cc2ccc(C)c(F)c2)C1
",1.96552,0.8647136713160001,4.280883501341485
"Cc1cc(C(=O)NNC(=O)c2ccc(OC(C)C)cc2)c2cnn(Cc3cccs3)c2n1
",3.71152,0.425169392322,2.4291769579496147
"COc1cccc2c1OC[C@@H](NC(=O)N(C)Cc1ccc(O)cc1)C2
",2.5459,0.894060988412,2.761664816305103
"C[NH+](Cc1ccco1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.1078,0.8619134929629999,4.961306780151967
"CC(C)N(C(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl)C(C)C
",3.2593,0.7477159586300001,2.3417739320351116
"O=C(COC(=O)c1csc2c1CCCC2)NCc1ccc(F)cc1
",3.2392,0.8316141978210001,2.1257124026522263
"Cc1ccc(Cn2cc(SCC(=O)N3CCCC3)c3ccccc32)cc1
",4.71252,0.5854522156090001,2.0461353599090053
"C[NH2+][C@H](C(C)C)[C@H]1CCOC2(CCC2)C1
",1.5535,0.7614638496699999,5.031766932655941
"Cc1ccc([O-])c(CN[C@H]2CCC[C@@H](C(=O)[O-])C2)[nH+]1
",-0.7189800000000001,0.810584808748,5.038364585037663
"CCCn1c(=O)[nH]c2sc3c(c2c1=O)CCN(C(=O)c1cc(C)c(OC)c(C)c1)C3
",2.98524,0.6868173685760001,2.6780497509958376
"CN1CCN(C2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C1=O
",0.35178000000000004,0.867046566731,3.5934267839231278
"CCC(=O)N1CCc2[nH]c3cc([C@@H]4CCCN(C(=O)[C@H](C)CC)C4)nn3c(=O)c2C1
",2.0694,0.8344119895759999,3.8521182975148665
"COc1ccc([C@@H]2CCCN2C(=O)N[C@H](C)CCSC)cc1
",3.6833,0.8446645294480001,2.843947079602568
"CCC[NH+]1CCCN(C(=O)NC2CCC(NS(C)(=O)=O)CC2)CC1
",-0.443,0.644364098019,4.015862625770457
"CCc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CN2C(=O)CSC2=O)cc1
",0.1511,0.763182910644,4.116259667354255
"COc1nc(-c2ccccc2)ccc1-c1noc(C)n1
",3.1156200000000003,0.7198290127429999,2.107442055338387
"CC[NH+](CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)C1CCCC1
",0.9431,0.652433586851,4.238757304485652
"COC(=O)C1(N(C)C(=O)[C@H]2CC=CCC2)CCCCC1
",2.677,0.586821588961,3.3722960641129958
"C[C@@H]([NH2+]CC1CCC1)c1ccc(-c2ccccc2)cc1
",3.7781,0.8226841074150001,3.1022247018545634
"CC(C)c1cc(NC(=O)C(=O)N2CCC[C@H](C(C)(C)C)CC2)no1
",3.4113,0.823461943054,3.0548355198797923
"CCOc1ccc(NC(=O)N(C)CC[C@@H](C)O)cc1OC
",2.3285,0.810895695529,2.486106205521569
"CCC[C@H]1C[C@@H]1NC(=O)/C=C/c1ccc(-n2ccnc2)cc1
",3.1903,0.819734678186,3.2145895656447507
"CC[NH2+]Cc1cc(F)ccc1N(C)C[C@@H]1CCC[NH+]1CC
",0.4124,0.764266788069,5.239679829705027
"C=CCN(CC=C)C(=O)[C@](C)(N)C(F)(F)F
",1.4667,0.7418631506550001,3.627686930883076
"CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC
",3.2475400000000003,0.642153677487,2.0472441329405004
"CC[NH+]1CCC[C@@H]1CN(C)CCC[C@@H]1CCC[NH2+]C1
",-0.261,0.676139992896,5.8175834769716275
"CCCc1cc(NC(=O)N[C@H](CCO)c2ccccc2)n(C)n1
",2.6178,0.732212108692,2.776768287680176
"CC(C)(NCC(=O)N[C@@H](c1ccccc1)C1CCCCC1)c1nccs1
",4.4056,0.7257289521510001,3.004939944998404
"COC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
",3.0634,0.857128986374,1.7877621505962118
"CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1SCCc2ccccc21)C1CC1
",2.5393,0.827078973537,3.7391156272670174
"CN(Cc1ccc(NN)nc1)C[C@H]1CCC[NH+]1C
",-0.5239,0.505369607337,4.4727118239295445
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(C(N)=O)cc2)C1=O
",2.4061,0.82295263052,2.448045276995666
"C[C@H](C(N)=O)N1CCN(Cc2nc3ccccc3n2C(F)F)CC1
",1.4228,0.905308942486,2.8106375970678155
"C[C@@H]1CCOCCN1C(=O)NCCc1ccccc1Cl
",2.7029,0.927445285519,2.5578787853391365
"CCOCc1noc(-c2ccc(OC)c(O)c2)n1
",1.9873,0.8784609703290001,2.2230271906977968
"O=C(C1CC1)N1CCC[C@H](OCc2cccc(C(F)(F)F)c2)C1
",3.623,0.8234135088590001,2.5789077477393465
"COCCOc1ncccc1C(=O)Nc1c(F)cc(F)cc1F
",2.7764,0.824577239044,2.180278715281526
"COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1
",4.0835,0.29760503544,2.02736761105902
"COC(=O)c1ccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)C)cc1
",2.50648,0.823869274675,2.8753497032401634
"Cc1ccc(S(=O)(=O)Oc2ccccc2C=O)cc1[N+](=O)[O-]
",2.48342,0.362210632673,2.197424126417527
"COc1ccc2c(ccn2CC(=O)N[C@H]2CCOC(C)(C)C2)c1
",2.7237,0.938814898498,2.8330347965559137
"COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3[nH]cc[nH+]3)n2)cn1
",1.1958,0.634789197103,3.851529940159884
"COc1ccccc1-c1cc(N2CCC[NH2+]CC2)n[nH]1
",0.8588,0.8854134700220001,3.3234190548438503
"Cc1cccc(-c2nsc(N)n2)n1
",1.49072,0.7502875598469999,2.562345779114855
"COCC[NH2+][C@@H](c1nc(C)c(C)s1)C1CC1
",1.42084,0.772987106995,4.2738435043096485
"C[C@@H](O)CN1CCN(C(=O)N[C@@H]2c3cccc(F)c3CC[C@H]2C)C[C@H]1C
",2.5456,0.866149956314,3.88303795700584
"CCC[NH+](Cc1cnc(Cl)s1)C1CC1
",1.7538,0.8237048467360001,4.839797857794928
"CCCC(=O)OCc1c(OC)cccc1OC
",2.5471,0.712989804133,1.9087019337227176
"CCC[NH2+][C@@H](C)c1cc(F)ccc1N(C)[C@@H]1CCSC1
",2.8018,0.865430901497,4.311241104124157
"O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1cccc(Br)c1
",4.7308,0.5221452039660001,1.953290412540584
"N#Cc1ccc(OC2CCC(NC(=O)NC(C3CC3)C3CC3)CC2)nc1
",3.13108,0.8105800285789999,2.7029743959085675
"C/C=C(/C)C(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C
",3.19182,0.8262624525,2.275737415542194
"Cc1nc(Br)ccc1NC(=O)N1CCN(C(=O)CO)CC1
",0.8209200000000001,0.780163811241,2.392518951997156
"N#CCC[C@@H]([NH2+][C@H]1CCN(CC(F)(F)F)C1)c1ccccc1
",2.23148,0.877448184441,4.142901670173288
"CC[NH+]1CCN(CC(=O)N[C@@H](C)c2ccc(-c3cncnc3)cc2)CC1
",0.5412,0.810518825871,3.6507411757676347
"CCCNC(=O)[C@@H](C)[NH2+][C@H]1CCOC2(CCC2)C1
",0.5662,0.768801266941,4.79629100344619
"Cc1noc(-c2ccc(C(=O)NCc3ccc(C[NH+]4C[C@@H](C)C[C@@H](C)C4)cc3)cc2)n1
",3.03582,0.637066082734,3.9991701738767262
"CC(=O)[C@]1(C)CC[C@@H](C(=O)[O-])C1(C)C
",0.7678,0.667508465349,4.078904301018263
"O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1
",3.0235,0.7550471388590001,2.605988552673651
"O=C(Nc1nnc(C(F)(F)F)s1)NC1CCCCC1
",3.0111,0.8714331596189999,2.333933123495489
"Cc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)n2)cc1
",3.55772,0.733384852547,3.476736071208148
"COc1cc(Cl)ccc1[C@@H](Br)Cc1ccc(C)cn1
",4.73072,0.7174133671590001,2.7232031029779837
"O=C([O-])[C@@H](CCCCO)c1ccc(Cl)cc1
",1.3361,0.773321938088,2.8990588889250333
"CSc1nc(-c2ccco2)nc(C)c1C(=O)N(C)C[C@@H](O)C1CC1
",2.60982,0.637215330982,3.291279930853432
"Cc1cccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c1
",1.18358,0.847482849323,4.536663091036643
"CCN(C(=O)N1CCC[C@H](C)C1)C1CC[NH2+]CC1
",0.8859999999999999,0.7927633799789999,4.0406261892189645
"COc1ccc([N+](=O)[O-])cc1N/C([O-])=N/S(=O)(=O)c1ccc(C)cc1
",1.42892,0.370651059007,2.566020693190218
"C=CCNC(=O)C1(NS(=O)(=O)c2cnn(C)c2)CCCCC1
",0.7035,0.765919681452,2.8117160431892785
"CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1
",0.2871,0.642889134,4.023153121826207
"CC[C@@]1(C2CC2)C[NH+]=C(N)N1c1ccccc1Cl
",1.1141,0.870374243652,4.028630804603582
"CCc1nc(Cn2cnc3cc(F)c(F)cc32)cs1
",3.3817,0.721251048325,2.47211304608862
"Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N
",3.35152,0.5188874859679999,1.9831106077909448
"C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(=O)n(Cc2ccco2)c2ncccc21
",2.6288,0.7072840786229999,3.2382580887525587
"COC(=O)c1cc(CNC(=O)CCl)cs1
",1.3897,0.653110456568,2.3316655765900336
"COc1ccccc1[C@@H]([NH2+]CCN1CCN(C(C)=O)CC1)C1CCCC1
",1.654,0.811154941128,3.3870734834599436
"Cc1ccccc1CCC(=O)NCc1cn[nH]c1N
",1.54932,0.7674650256540001,2.22441304608862
"CC[C@H]([NH2+][C@@H](C)Cn1ncc2ccccc2c1=O)c1cccc(Cl)c1
",3.1531,0.7270412470250001,3.741956505441787
"Cc1ccccc1OCCN(C)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.08082,0.834860759229,3.8148487698933664
"CO[C@@H]1CN[C@@H](c2nc3ccc(N(C)C)nc3[nH]2)C1
",1.0733,0.876596837526,3.8311117064696902
"COc1cc(C)c([C@@H](C)[NH2+][C@@H](CO)c2ccc(Cl)cc2)cc1OC
",3.02362,0.797892407634,3.626810485350109
"COc1ccc2c(c1)=[NH+][C@H](SCC(=O)c1ccc3c(c1)OCO3)[NH+]=2
",-2.2624,0.635418819312,4.116574116667618
"COc1cc(/C=N\NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1O
",1.9518,0.554790497269,2.1586615444105317
"CCC(=O)N1CCC([NH2+][C@H](CC)[C@@H]2CCCO2)CC1
",0.9084,0.818301578692,4.274539911597897
"Nc1ccc(NCCc2c[nH]c3ccccc23)cc1
",3.4047,0.609898752565,1.857174218249792
"CN(CC(=O)NC[C@@H]1C[C@]12CCc1ccccc12)C(=O)c1cccs1
",2.8404,0.891214083871,3.7409741213232266
"CCN[C@@H](c1ccccc1OCC)[C@@H]1C[NH+]2CCN1CC2
",0.3186,0.8086431003300001,5.082408910929494
"O=C(c1ccc([O-])nn1)N1CCC[C@@H]1c1ccsc1
",1.589,0.8409738668529999,3.4319780284298886
"O=C1Cc2cc(NC(=O)NCc3ccc(F)cc3)ccc2N1
",2.642,0.812329963401,1.966169511032911
"CCN(CC)c1nc(C(=O)N2CCOCC2)nc2nc(C)cc(C)c12
",1.96024,0.849689836224,2.71409431309972
"CC(=O)Nc1ccc(NC(=O)CN2C(=O)C=C(c3ccccc3)Nc3ccccc32)cc1
",4.0833,0.552061797319,2.2897129129644984
"Cc1csc(NC(=O)[C@@H](O)c2ccccc2)n1
",2.1236200000000003,0.8775542896870001,2.4098523450676077
"N/C(=N/O)[C@H]1CCC[C@@H]1NC(=O)[C@@H]1Cc2ccccc2S1
",1.7347,0.346019457336,3.631668223809348
"CCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C)ccc1O
",3.0616,0.652218565628,3.0098715428788374
"O=C1CCCc2[nH]c(=O)c(C(=O)NCC3CC3)cc21
",1.0337,0.8634154868389999,2.370238783872848
"Cc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)s1
",4.6164,0.768184226714,3.981009196377303
"O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)N[C@@H]1CCCC[C@@H]1O
",1.6728,0.7795332278129999,3.4141400153779973
"C/C=C/COC(=O)c1cc(C2CC2)[nH]n1
",2.02,0.608307059752,2.7602979539687524
"Cc1ccsc1C(=O)NCCCn1cncn1
",1.46812,0.825509287003,2.3183347137086887
"C[C@@]1(C(=O)Nc2ccnn2Cc2ccccc2Cl)CC1(Cl)Cl
",4.1072,0.80469287652,2.9372864281061144
"CC(C)Oc1ccc(CNC(=O)NC[C@@H]2CCC[C@H]2O)cc1F
",2.5731,0.7513169934810001,2.9327492506625976
"Cc1c(CS(=O)(=O)[C@H](C)c2ccccc2)cccc1[N+](=O)[O-]
",3.57922,0.607846188682,2.7051695050291933
"CC[C@H](C)NC(=O)C(=O)Nc1ccc(C)c(F)c1
",1.98732,0.8123877562090001,2.318450227680504
"O=C1NC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C(=O)N1CCOc1ccccc1
",1.8883,0.713847695281,3.585763596836188
"C[C@H](NC(=O)c1cccn1-c1cccc(I)c1)c1ccncc1
",3.9679,0.631057384006,2.7822680187183675
"CC(C)C[C@H](NS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1)C(=O)[O-]
",-0.0367,0.7675998379889999,3.826118091076309
"Cc1nc2ccc3nc(NC(=O)CN(C)S(C)(=O)=O)sc3c2s1
",2.04432,0.762185777861,2.6258342784683397
"O=C(/C=C/c1ccco1)N1CCC(CNS(=O)(=O)c2ccc(Cl)s2)CC1
",3.2248,0.724313857397,2.5601382212723927
"CC(C)(C)[C@H](O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
",2.7751,0.641571944241,2.6498546633794997
"CCc1nnc([N-]S(=O)(=O)c2ccc(N/C=C3/CCc4ccccc4C3=O)cc2)s1
",4.6195,0.537399887976,3.3010561436505337
"O=C(CC[C@H]1CCCO1)Oc1cccc(NC(=O)c2ccccc2)c1
",3.8035,0.622483181456,2.3484672681075924
"Cc1nc(N)ncc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
",1.08172,0.818010031709,2.1178868129620803
"C[C@@H]1CCC[NH+](Cc2ccccc2CNC(=O)N[C@@H]2CCC[C@@]2(C)CO)C1
",1.8517,0.618049664018,4.710464848960622
"Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1C
",3.50264,0.7371203123289999,2.4061904152042555
"Brc1ccccc1C[NH+]1CCC(Nc2cccc[nH+]2)CC1
",1.9226,0.874261560873,4.471374637801897
"CCCO[C@@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1
",3.128,0.909619619277,2.5956180146445766
"C[C@@H]1C[C@H]1Nc1nc(Cl)ncc1Br
",2.7128,0.8290336773989999,3.4006445642360505
"C[C@@H](O)CN(C)C(=O)NCCc1cccc(C(N)=O)c1
",0.3502,0.716561971814,2.5569034816954126
"CC[C@@H](C)C[NH+](C)Cc1cc(C(N)=O)cs1
",0.9078,0.7753732494810001,4.584137833403823
"CC(=O)N[C@@H]1[C@@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O
",0.7156,0.585385276305,3.884798171308929
"CC[NH2+]C[C@@H](C(C)C)N1CC[NH+]2CCC[C@@H]2C1
",-1.0428,0.663585634267,6.136026569833119
"O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C(=O)Nc1cccc(Cl)c1Cl
",2.0611,0.679594369591,3.9265462817967407
"CC[NH2+][C@@H](C)c1cc(F)ccc1Sc1cccc(F)c1
",3.7603,0.861950414806,3.496110349827278
"Cc1ccc(F)c(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)c1
",2.96222,0.8868151810200001,2.629927384019078
"CSc1nc([O-])nc(C)c1C(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1
",2.18272,0.620029078252,3.652054292162109
"CC(C)[C@@H](C)S(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1
",3.44,0.830637561335,3.0042389990438365
"C[C@@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCN(CC(=O)NC(C)(C)C)CC1
",0.2679,0.718475172185,3.6276669049117314
"Cc1ccc2nc(Cl)c(/C=N/n3c(C)nnc3C)cc2c1
",3.28716,0.5295939140020001,2.6028334509406434
"C[C@@H]1CC(c2ccccc2)(c2ccccc2)C[NH+]1C
",2.2796,0.837785493425,3.733384107402092
"Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(=O)N3CCOCC3)c(O)c12
",3.49812,0.709272987861,2.4234486162827893
"Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(F)cc2)c2cccs2)cc1
",4.983619999999998,0.5360273168949999,2.6132128554304384
"CN[C@@H]1[C@@H]([NH+]2CCCCC2)CCC1(C)C
",0.8318,0.702598460324,5.293530680283888
"CCOc1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1OC
",4.5396,0.547611871537,2.0414384961818595
"CCOc1ccc([C@H](NC)C(F)(F)C(F)(F)F)c(Br)c1
",4.3059,0.756256589444,3.1031688663107966
"Cc1cnn(CCc2nc3ccc(Cl)cc3c(=O)[nH]2)c1
",2.32412,0.8054040929340001,2.429468831828686
"COc1ccc(CCNC(=O)[C@H](C)n2nnc3ccccc32)cc1OC
",2.3684,0.705207239025,2.5004841196345784
"CC(=O)Nc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
",1.69682,0.647327511595,2.166684827918889
"COc1ccc(F)cc1NC(=O)N1CCc2c(F)cc(F)cc2C1
",3.7027,0.8831547643459999,2.2349143194894445
"CC(C)[C@H](CS)COc1ccc(C#N)cc1[N+](=O)[O-]
",3.04728,0.487763856156,3.059498620778717
"CC(C)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1
",3.4658,0.91863517947,1.6757472033406042
"Cc1cc(C)nc(-n2cc(C(=O)N(C)C[C@@H](O)C3CC3)c(C(C)C)n2)n1
",2.2454400000000003,0.859060994897,3.3461228900533486
"CN(C)C(=O)[C@@H]1CC[C@@H](CNc2ccc(Cl)cc2[N+](=O)[O-])O1
",2.2959,0.663379455038,3.2478458637216736
"Cc1nnc2ccc(C(=O)N3C[C@H](O)C[C@@H]3c3cc(F)ccc3F)cn12
",2.26402,0.764519338059,3.3423411108563226
"CC(=O)N(C)c1ccc(Nc2ncc([N+](=O)[O-])cc2C)cc1
",3.02452,0.684707334183,2.2944487418021424
"CC(C)N/C([O-])=N/S(=O)(=O)c1c[nH+]ccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
",0.5042,0.604614859327,5.641844035601312
"COC(=O)[C@H](C)NC(=O)c1ccc(O)c(Cl)c1
",1.3369,0.810315947945,2.314858883529146
"C[C@@H]1CN(C(=O)C=C2CCSCC2)C[C@@H](c2ccc(F)cc2)O1
",3.5675,0.755249023581,3.6475482235646943
"C[C@H](NC(=O)[C@H]1CC=CCC1)c1cccc(S(N)(=O)=O)c1
",1.8675,0.837424943873,2.975743607073188
"O=C(NCCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccco1
",1.3378,0.635371257242,4.032883727584702
"COC[C@H](O)C[NH+]1CCC(NC(=O)N[C@H]2CC=CCC2)CC1
",-0.5511,0.517451195964,4.608161578007389
"O=C([O-])[C@@H]1C[C@@H]1c1ccc(Br)cc1
",1.3025,0.7900529141150001,3.2902153334668203
"CCC[C@@H](C)C(=O)Nc1nnc(CC(C)(C)C)s1
",3.5014,0.8696706049240001,2.9260569584497347
"CNc1nc([C@H]2CCCN(C(C)=O)C2)[nH+]c2c1CCN(C(=O)c1cccc3cccnc13)C2
",2.41,0.668538395269,3.785818610244605
"CCn1c(SCC(=O)c2cc(F)ccc2F)nnc1-c1ccncc1
",3.6132,0.483713913617,2.234738126750857
"Cc1ccc(C[NH2+]C2CCN(C3CC3)CC2)cc1C
",1.99364,0.8809862244969999,3.2305720204475943
"CC(=O)NCCNC(=O)NCc1cccc(NC(=O)c2ccco2)c1
",1.4672,0.575376406249,2.033428700965373
"O=C(c1cnn(C(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1O
",2.2369,0.7395731187639999,2.4014243130997195
"O=C(C[NH+]1CCNCC1)N1CCCCC1
",-1.513,0.618221580965,3.8531988530696513
"CCOc1ccccc1CNC(=O)c1ccc(C)c(-n2c(C)nc3cccnc32)c1
",4.36604,0.499900104315,2.2091645515217326
"Cc1cc(C)cc(C2=CCN(C(=O)c3n[nH]c4c3CCC4)CC2)c1
",3.4447400000000004,0.90146712408,2.647991332418112
"CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(OC)c(OC)c2)c1
",2.4553,0.762245784027,1.950013453371211
"CC(=O)NCCc1nc2ccccc2n1CC(=O)NC[C@H]1CCCO1
",1.0101,0.7959710036390001,2.622965845557541
"CCC(C)(C)c1ccc([C@H](N)C[NH3+])cc1
",1.6159,0.780872807896,3.3334469589540445
"C[C@H](NC(=O)NC[C@H](C)N1CCOCC1)c1ccc(N2CCCC2=O)cc1
",1.8943,0.8024871672249999,3.0022476991421687
"COC[C@H](NC(=O)Cc1ccc(C)c(O)c1)c1ccc(C)o1
",2.6484400000000003,0.857265036729,2.7942478656849303
"CO[C@@H](C)[C@H]([NH3+])[C@@H]1CCOC2(CCSCC2)C1
",1.3242,0.841669644358,5.3188969484447854
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccc(Br)cc1
",-0.4312,0.608903015211,3.3626136136598843
"C=CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C
",4.0719400000000014,0.689959442867,2.141481355353241
"C[NH2+][C@]1(C(=O)[O-])CC[C@H](N2CCC[NH+]3CCC[C@@H]3C2)C1
",-3.0262,0.602039836951,6.278427299370864
"COCOc1ccc(OC)cc1C[NH+]1CCCC[C@@H]([NH+]2CCCC2)C1
",0.294,0.7107520672130001,5.1031588533543415
"Cc1ncsc1CN1CCC(C(=O)NCC[NH+](C)C)CC1
",-0.07578,0.796238889437,3.256148965934125
"CCN(C(=O)c1cnc2ccc(C)cn12)C1CCCCC1
",3.43752,0.8479928605689999,2.45629362043217
"CC(C)c1ncc(Cl)c(C(=O)NC[C@H](CCO)c2ccccc2)n1
",3.1494,0.7953138455850001,2.8113071722687337
"C[NH+](Cc1ccccc1NC(=O)[C@@]1(C)CC1(Cl)Cl)C1CCCCC1
",3.5564,0.745614863599,4.135811883951509
"CN(C)N(C(=O)c1ccc(OC(F)F)cc1)[C@@H]1CCS(=O)(=O)C1
",1.3939,0.7605602003470001,3.014695201213292
"CCc1nc(C)sc1CN1C[C@@H]2CC[C@H](C1)[NH+](CC=C(C)C)C2
",2.45922,0.8346385820059999,5.590075226081196
"CNC(=O)CCN(C)C(=O)c1ccc(C(C)(C)C)cc1
",2.1922,0.91891252343,1.9712440972782304
"Cc1ccc([C@@H]2CN(Cc3nc(=O)c4sccc4[nH]3)CCO2)c(C)c1
",3.1749400000000003,0.772699432905,3.038885076326771
"COc1ccc([C@H]2C[C@H](C)N(C(=O)C=C(C)C)C2)cc1
",3.3658,0.7752266225669999,3.050830259968313
"Cc1cc(C(=O)CN2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)c(C)n1Cc1ccccc1
",0.72354,0.698243845543,3.834484252978816
"CCCCSc1nc(N)cc(N2CCCN(C(=O)C3CCC3)CC2)n1
",2.7898,0.472881679364,2.4141725796219298
"O=C(NCCc1ccc[nH]1)[C@@H]1C[C@@H]1c1ccc2ccccc2c1
",3.6303,0.723322687984,2.999902460504225
"CCn1/c(=N/C(=O)C[NH+](C)C(C)C)[nH]c2ccc(Br)cc21
",1.1022,0.860249068494,4.343183938315091
"CCC[NH2+]CC(C)(C)COc1ccccc1
",2.065,0.705276804393,3.1856038599637166
"CCN[C@]1(C#N)CCC[C@H](OCC(F)(F)F)C1
",2.37978,0.833277285526,3.813481295733333
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1c1cnn(C)c(=O)c1Cl
",2.9552,0.845246090814,3.244721513154209
"Cc1ccc2oc(=O)n(C[NH+]3CCC[C@H](NS(C)(=O)=O)C3)c2c1
",-0.54308,0.814193556535,4.34949852950875
"CCC(CC)(C(=O)[C@H]1CCO[C@@]2(CCOC2)C1)[NH+](C)C
",0.8445,0.8261139103820001,5.291456407810748
"N#Cc1cncc(N2CCC[C@@H]([NH3+])C2)c1
",0.16398,0.7249595827349999,3.7313599822098578
"C[NH+](C)[C@H](CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
",2.1169,0.844522053073,3.4416053254557837
"CN(C)c1nc(Cl)c(CN2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)s1
",3.6677,0.8121133567800001,3.083080252690712
"Fc1ccccc1C[NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1
",3.0102,0.80866700384,4.037595934819957
"CCNc1nc([C@@H](C)OC)nc(C(C)C)c1I
",3.3438,0.8133276018150001,3.4344588835291465
"CC(C)S(=O)(=O)NC[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1
",0.7765,0.847895393479,4.349986007319401
"CC[NH2+]Cc1nc(C)ccc1O[C@@H](C)C(=O)N1CCCC1
",0.8630200000000001,0.8590964123479999,3.569925570099897
"CC(=O)N(C)c1nc(C[NH+]2CCC[C@@H]2Cn2nc(C)nc2C)cs1
",0.5816399999999999,0.873771825586,4.752420442557082
"COc1ccc(OC)c(NCC[NH2+]C(C)(C)C)c1
",1.4776,0.7623607928939999,2.94041354216146
"CCOc1ccc(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)cc1CO
",0.7027,0.704621351657,3.7588957744538254
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(C)CC1
",4.31462,0.786334804522,2.2470041960507565
"O=C([O-])[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1
",0.9483,0.8045616042229999,3.1945546036616657
"Cc1ncn(C[C@H](C)[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)c1C
",2.27654,0.891027806557,4.692088180297467
"Cc1ccc(C)c(N2C(=O)CNCC2(C)C)c1
",2.01824,0.807074693864,2.6700274514057725
"Cc1cc2ncc([C@@H](C)NCc3ccc4c(c3)CCC4)c(C)n2n1
",3.68564,0.775246951094,2.9101766775849622
"O=C(NC[C@@]1(O)CCOc2ccccc21)C1CCC1
",1.5730000000000002,0.875915763523,2.8679776554695184
"CC(=O)NCCNC(=O)N[C@@H]1CCC[C@H](C)C1
",1.0004,0.65168588867,2.8173395466406124
"Cc1oc(C(=O)NC2CC(C)C2)cc1S(=O)(=O)N(C)C
",1.3666200000000002,0.920226862825,2.474932659296764
"COc1ccc([C@@H]2C[C@H](C)[NH+](Cc3ccn[nH]3)C2)cc1
",1.3792,0.8921958851,4.37777631388798
"CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(F)cc3)cc12
",3.82472,0.613783281914,2.42524524529429
"O=C(CCNC(=O)c1ccc2ccccc2c1)NC(C1CC1)C1CC1
",3.2645,0.801748636308,2.1045355265341708
"COc1ccc(OCC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)cc1
",1.6224,0.919070200662,3.4516568507818253
"O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(=O)n(Cc2ccccc2)c1
",3.6668,0.391129006937,2.1866508344035243
"CCCSc1c(C(N)=O)ccc(N)c1C
",2.17822,0.609995950843,2.563725426496225
"Brc1ccc(-c2nc(CSC3=NCCS3)co2)cc1
",4.4401,0.780805239552,2.696819822645395
"CC1CCC(N(C)C(=O)CS(=O)(=O)[C@@H](C)C(C)C)CC1
",2.4828,0.783114248204,3.20921176571908
"CC[C@H](CCO)NC(=O)NC[C@H]1CCC[NH+](C)[C@@H]1c1cccs1
",1.1741,0.609574159553,4.667185814480511
"CC(C)[NH+](CC[NH2+][C@@H]1CCCCC1(C)C)C(C)C
",1.2203,0.7216458724079999,5.116449266142043
"COc1cccc(NC(=O)[C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)c1
",3.36878,0.906779375296,3.2681339959985785
"O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
",1.9403,0.46991104318,2.9487307847307083
"CC(=O)Nc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC(C)C)CC2=O)cc1
",2.7748,0.661366681803,2.498902123358965
"COc1cccc2sc(NC(=O)Cc3ccc(C)cc3C)nc12
",4.10294,0.755499905527,2.0046588262282725
"COCc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(C)cc2)n1
",1.28302,0.5867320561680001,2.632142707785494
"CN(CC(C)(C)S(C)(=O)=O)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21
",1.9234,0.819534998149,3.696282298551462
"O=C(C[n+]1ccccc1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1
",1.3225,0.787535377227,3.208274312424661
"CN(Cc1cccc2ccccc12)C(=O)NCc1ncnn1C
",2.3099,0.805409572658,2.2308999128339733
"CCCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccc(C)cc1
",2.43072,0.924673897156,2.8403115115824704
"O=C(NCCc1cc(F)ccc1F)N[C@@H]1C[C@H]1c1ccccc1
",3.3626,0.855831032213,2.778960111676584
"CN(C)N1C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O
",4.1411,0.7445755083040001,3.208779032757379
"C#CCN1CC[NH+](CCCc2csc(C)n2)CC1
",0.21782,0.786950352922,4.172492349068838
"CCC[C@@H]1C[NH2+]CC[C@@H]1c1ccc(C)cc1C
",2.77044,0.8203472033779999,4.129835434529321
"Cc1ccc(-c2n[nH]c(S[C@H](C)C#N)n2)cc1
",2.7843,0.8379901371420001,3.0441561912214534
"CCN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)CCC2=O)c1
",3.0023,0.7806063438709999,1.9891873141831449
"C#CC[NH+]1CCCC[C@H]1C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1
",1.05952,0.7364376435609999,4.023813488093666
"CCC[NH+](C)C[C@@H](N)c1cc(C)ccc1OC
",0.92812,0.783894953943,4.085738820816943
"O=C(CN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)CC1)Nc1ccc(F)cc1
",2.3446,0.8987935047519999,3.6600890609142183
"N#C/C(=C\c1cccc2[nH]ccc12)C(=O)NCCc1ccccc1
",3.4337800000000005,0.547616857063,2.187189727066942
"CCOCCCC(=O)[C@H](C#N)c1nc(C)cc(C)n1
",2.08642,0.7052613854459999,3.080425683082929
"Cc1ccc2c(CC(=O)N(C)C3(C#N)CCC3)coc2c1C
",3.49682,0.851209048161,2.7510648956482964
"CNC(=O)CN1CCN(c2cncc(OCC(C)C)n2)CC1
",0.3794,0.837177159885,2.395306731876584
"CC(=C1C(=O)c2ccccc2C1=O)N1CC[NH+](CCO)CC1
",-0.4676,0.608064029975,3.782242463886509
"Cc1cc(C)nc(SCC(=O)N/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)n1
",3.2799400000000003,0.378669895751,4.222078115567316
"COC(=O)c1ncn2c1C(=O)N(Cc1ccccc1C)[C@@](C)(C(=O)NC1CCCCC1)C2
",2.84172,0.7197027467209999,3.1594001979306805
"C[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)s1
",4.3027,0.709184297085,2.568932075966913
"COc1ccc(-n2nc(C(=O)N[C@@H](C)CC[NH+](C)C)cc2C)cc1
",0.8422200000000001,0.8029250891799999,3.385121189594692
"CC(C)Sc1ccc(NC[C@@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)nn1
",1.6073,0.661533980104,4.513630454938437
"C[NH+]1CCC(C(=O)Nc2cccc(COCCc3ccccc3)c2)CC1
",2.3091,0.751544612209,2.860875845738964
"CCN(CC)C(=O)c1cc(-c2cccc(OC)c2)n2nc(-c3ccccc3)cc2n1
",4.5539,0.455311378137,2.3068717071567963
"O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1ccco1
",1.0679,0.871249344433,3.2481078556374388
"O=C(NCc1cccs1)c1cn(Cc2ccc(F)cc2)nn1
",2.457,0.785990478647,2.0947070110329093
"O=C(COc1ccccc1)NCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
",3.139,0.624332536576,2.0809573227847675
"CCCC(=O)Nc1ccc(CNC(=O)c2ccc(-n3ccnc3)cc2)cc1
",3.5409,0.658978070756,1.9553318789977843
"Cc1cc([C@H]([NH2+]C[C@H]2CCN(S(C)(=O)=O)C2)C(C)C)c(C)s1
",1.90694,0.8612978524250001,4.237638054073695
"NC(=O)C[NH2+]C[C@H]1Cc2ccccc2S1
",-0.2479,0.764456837694,4.1408583721919685
"COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)cc1C
",2.27142,0.800513657912,1.9017237473184812
"Fc1ccc(-c2n[nH]cc2C[NH2+]C23C[C@@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)cc1
",2.6188,0.697534124312,5.943688833349771
"CC(=O)N(C)c1cccc(NC(=O)[C@H]2C[C@H]2c2cccc(Cl)c2)c1
",4.0649,0.8768117430689999,2.8499857697671853
"Clc1ccn2ccnc2c1Br
",2.7502,0.6777440706550001,2.936041031086312
"CN(CC(=O)N[C@@H](C#N)C(C)(C)C)S(=O)(=O)c1ccc(F)cc1
",1.50068,0.887084825993,2.9411966900470383
"C[C@H](C(=O)Nc1ccccc1OC1CCCC1)c1cccs1
",4.8117,0.821738960417,2.6204978223368847
"C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1
",3.3611,0.7705728782719999,3.9846202844670175
"Cc1ccc(SCCC(=O)Nc2nc(CC(N)=O)cs2)cc1C
",2.90864,0.7464207825460001,2.266955638358448
"O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc3oc4ccccc4c3c2)ccc1Cl
",5.5417,0.320531157003,3.0705253545505733
"COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@H]3O[C@@H](C)[C@@H](O)[C@](C)(O)[C@H]3O)ccc(O)c12
",3.0632200000000003,0.245983535249,4.3258671610149095
"Cc1cccc(NC(=O)c2nc(C3CC3)n3ccccc23)c1O
",3.47802,0.712064562723,2.3455958676483903
"CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
",4.5904,0.339225951124,2.4700214504511706
"C[C@@H](NC(=O)c1ccc(CN2CCCC2=O)cc1)c1cccc2ccccc12
",4.4532,0.6880536041609999,2.383332837804243
"Cc1nc(C)n([C@@H]2CCCN(C(=O)c3ccncc3F)C2)n1
",1.90634,0.8549988736040001,3.012770596840607
"C[C@@H](C#N)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1
",1.10668,0.784414336622,2.979025734442665
"O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc2cccnc12
",3.0012,0.429944089026,3.0770059558343017
"Cc1c(C(=O)N2CCCC2)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
",3.43352,0.808246241631,2.4986229292780475
"CC[C@H](Cc1ccccc1)[NH2+]C1CCN(S(=O)(=O)C2CCOCC2)CC1
",1.5443,0.786565042255,3.7520211757676334
"Cc1cc(S(=O)(=O)N2CCN(Cc3scnc3C)CC2)c(C)s1
",2.63636,0.82626225829,2.5361508306661413
"CCc1ccc(NC(=O)N[C@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1
",3.1846,0.854576268234,2.4149803774308367
"CC(C)Cc1nc(NCc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1
",4.7336,0.45875252656,2.313342943499247
"C=CCCCN(C)C(=O)c1ccc(N2CCOCC2)c(F)c1
",2.7005,0.595594836989,2.2651841512314217
"CN(C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1cccs1
",4.0015,0.7521645641779999,2.8201614253508804
"C/C(=C/CC[NH2+]C1CC1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.652,0.601099066285,4.6694834027221575
"CCOc1ccc(NC(=O)c2cc(NC(C)=O)ccc2O)cc1
",3.0016,0.732637434563,1.698105878743064
"COC(=O)[C@@H](C)N1CCN(C(C)=O)CC1
",-0.28800000000000003,0.613396486456,2.3928361897232757
"C[C@H]1CN(C(=O)CN2CCO[C@H](CC(=O)[O-])C2)C[C@@H](C)O1
",-1.537,0.663083487167,3.778009974472479
"COc1ccc2oc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1
",2.72892,0.84244196109,2.9298141357789422
"CCC(=O)N1CCCN(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)CC1
",2.9139,0.8595675386949999,2.789196644093412
"C[C@H]1CN(CC(=O)NC2CCN(C(=O)c3ccco3)CC2)C[C@H](C)O1
",1.1096,0.892829212195,3.002694750295525
"CC(C)c1cc(C[NH+]2CCCn3nc(CNS(C)(=O)=O)cc3C2)on1
",0.0325,0.771456031741,4.4404189224806165
"CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O
",4.07002,0.481077328056,2.3093216541457138
"CC1=CC[C@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O
",3.099,0.7059830513359999,4.0676731572923455
"CC[NH2+]Cc1ccc(C[NH+]2C[C@@H](C)[C@@H](C)C2)cc1
",0.4406,0.770431398779,5.448064101767284
"Cc1nnc(-c2ccc(NC(=O)C(=O)N[C@H](CO)CC(C)(C)C)cc2)o1
",1.89682,0.705434784359,2.9344231345975373
"CCn1cc(CN2CCN(C(=O)c3cccc(O)c3)CC2)cn1
",1.5666,0.938783914782,2.0954488638829254
"c1cc([NH+]2CCCN3CCCC[C@@H]3C2)cs1
",1.5227,0.785426379647,4.655940404960173
"COc1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)cc(Cl)c1OCC(N)=O
",1.6966,0.705292112623,2.312723645723852
"C[C@@H]([NH2+][C@H]1CSCCC1(C)C)c1nccs1
",2.2992,0.901680118675,4.829076366498633
"CN(C)C(=O)[C@@H]1CC[C@H](CNc2nc(-c3ccccc3)cs2)O1
",2.8578,0.908443559076,3.1482810906975622
"CC(C)(C)c1n[nH]cc1CN1CCNC(=O)[C@H]1c1ccc(C(F)(F)F)cc1
",3.3991,0.841018338388,3.422582255210602
"COC[C@@H](NC(=O)c1cc(F)ccc1Br)C(N)=O
",0.8183,0.856457036458,2.5795829199881983
"Cc1cc(C)c(O)c(C(=O)Nc2cccc(C[NH+]3CCC(CO)CC3)c2)c1
",2.04854,0.6547401058219999,3.2946107796517863
"COc1ccc([C@@H](O)[C@@H](C)[NH2+][C@H](C)Cc2ccsc2)cc1
",2.3732,0.825356514693,3.9305420699631948
"Cc1ccc(CCC(=O)OC[C@@H]2CCCN2C(N)=O)o1
",1.60692,0.8373691811409999,2.8949968882888197
"COc1ccc(N2CCN(CC(=O)NCCC3=CCCCC3)C2=O)cc1
",2.9439,0.756393653856,2.340061489463661
"Cc1ccc(NCC[NH2+]Cc2ccco2)cc1
",1.76352,0.749378872607,3.0411684279944025
"Cc1nn2cccnc2c1C(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.98462,0.7162636316040001,2.8870119994036934
"O=C(Nc1ccccc1)OC[C@H]1CC[NH2+]C1
",0.8184,0.8063291105149999,3.546784443158033
"CC[C@H](C)C[C@@H](C)NC(=O)N(C)C[C@@H]1CCC[NH+](C)C1
",1.3772,0.767577233427,4.744184519343873
"CCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(F)c3)sc2c1
",2.7891,0.7181403035789999,2.9741310700748294
"CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1
",5.28,0.5850442642729999,2.1305970510803416
"Cc1cc2c(NCc3ccc4c(c3)OCCO4)ncnc2s1
",3.38302,0.7874499189759999,2.3518035938731483
"O=C([C@@H]1CN(Cc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2O1)N1CCOCC1
",3.0164,0.6098020450020001,2.870832302839592
"Cc1c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)on2)cnn1C
",3.4478,0.748463250332,2.7158906121247828
"CC(C)NC(=O)[C@@H]1CC(=O)C[C@H]1C(=O)NC(C)C
",0.6309,0.7865819971979999,3.1728530389098104
"CCn1c(SCC(=O)Nc2cc(C)n[nH]2)nc2ccsc2c1=O
",2.24022,0.54556213319,2.8173961043347795
"C[C@H](Oc1ccc(F)c(F)c1)/C([O-])=N/S(=O)(=O)c1cc(F)ccc1F
",2.158,0.456696135236,3.232983468978893
"Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)CCC3CCCC3)CC1)OCC(=O)N2
",2.12922,0.767249776435,2.5256244399780097
"NNC(=O)c1coc(CN2CCN3C(=O)NC[C@@H]3C2)c1
",-0.9075,0.395824209982,3.3289492306832655
"Cc1nnc(NCCCNC(=O)c2cccc(F)c2)s1
",2.21762,0.80386033497,2.0494599249460936
"Cc1c(CN2CCC([NH+]3CCC[C@@H]3C)CC2)cc(C#N)n1C
",1.2368,0.922545273296,4.6418880225306065
"Cc1c(OCC(=O)NCc2ccc(Cl)cc2)c(=O)ccn1C
",2.04232,0.921135145053,2.183486534992559
"CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(N(C)C)cc3)C(=[NH2+])N21
",0.3328,0.585619758199,3.4606833907105194
"COc1cc(F)cc(CNC(=O)Nc2ccc3c(c2)OCCCO3)c1
",3.3173,0.8752294249600001,2.092760851561257
"[N-]=[N+]=NC(=O)c1cccc(Cl)c1Cl
",3.4439,0.39385070854,2.6643795302286057
"CS[C@@H](C)CNC(=O)N1CCOC[C@H]1C1CC1
",1.5583,0.83941916468,3.6337912651348834
"O=C(Nc1ccc(C(F)(F)F)nc1)N1CCc2cc(F)ccc2C1
",3.8297,0.777821981648,2.2681202896386985
"Cc1cc(C)cc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1
",2.9937400000000003,0.613500207449,2.387650371158479
"CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1
",3.8172,0.843739974069,2.9045826282430447
"Nc1ccc(Cl)cc1SCC(=O)NC(=O)c1ccc[nH]1
",2.299,0.598090749761,2.442910575611217
"C[C@H]1CCCC[C@@H]1OCCCOc1cccc(N)c1
",3.633,0.61296723917,2.804249282227268
"CC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
",2.8134,0.777955015609,1.8683628512014003
"COc1ccc([C@H]([NH2+]Cc2ccc(-c3cccnc3)cc2)C2CC2)cc1
",3.9719,0.6791719989030001,3.2047793215166225
"COC(=O)c1sc(SCC(=O)[O-])c(NC(=O)c2ccccc2)c1[O-]
",0.7026,0.601419333941,3.110160076717291
"CC[C@@H]1CCCCN1c1nc2c(C=O)c(C)nn2c2ccccc12
",3.77232,0.66836023635,3.049354604006366
"CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Sc1nc2ccccc2s1
",4.7822,0.7628563559129999,4.326841382234749
"Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCCc2ccccc21
",3.8434,0.693935210247,2.5951396977151053
"CC(C)[NH2+]CCCCS(=O)(=O)N1CCN2CCC[C@@H]2C1
",-0.1518,0.686744107475,3.7789328772998063
"CC[C@H](C)NC(=O)[C@H](C)N1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1
",2.7184,0.7861392701819999,3.1614004440476298
"CCc1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1
",2.70592,0.6797237008050001,2.1710313198669624
"COc1ccccc1N1C[C@H](C(=O)NCc2cccs2)CC1=O
",2.426,0.915798685522,2.4543113753617245
"CSc1cccc(N2C[C@@H](C(=O)[O-])CC2=O)c1
",0.5113,0.748074024068,3.0875401928581154
"COCCCn1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21
",3.65284,0.461740319468,2.515153703067861
"C[NH2+][C@@H]([C@@H]1CCC[C@H](C)C1)C1(N2CCOCC2)CCCC1
",2.0195,0.8637972944069999,4.4950247937967385
"CCOC[C@@H]1CCN(C(=O)Cn2cnc3c(C)cccc3c2=O)C1
",1.58992,0.842950214382,2.7394272776243085
"CC1CCC2(CC1)[C@@H](C#N)C([O-])=NC(=S)[C@H]2C#N
",1.56226,0.624363248627,5.043887643948545
"COc1ccc([C@@H]([NH2+]C[C@@H]2CC(=O)Nc3ccccc32)C(C)C)cc1
",3.0817,0.839317825198,3.7315796907072265
"Cc1cc(C)n(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)n1
",2.94214,0.490502519103,2.11700488399777
"CC[NH2+]C[C@@H](O)c1cncn1C1CC1
",-0.1653,0.709074057668,4.359819159570075
"C[NH+](C)CCC1CCN(C(=O)OCc2ccccc2)CC1
",1.5698,0.901435527562,2.7984113127398618
"COc1cccc(-n2c(C[NH+]3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
",2.1173,0.516813074934,3.2920432635074226
"Cc1cc(C)c2nc3c(cc2c1)C[NH+](CCO)CCO3
",0.62124,0.8587292274259999,4.350841538375573
"C[NH+]1CCN(Cc2ccc(-c3cc[nH]n3)s2)C[C@]12CCNC(=O)CC2
",0.5074,0.7621849344859999,5.262209237234711
"Cc1ccc(C(=O)N[C@H](CC[NH+](C)C)c2ccc(Cl)cc2)s1
",2.71562,0.830641362104,3.4362849400859385
"O=c1ccc(-c2cccs2)nn1CCNS(=O)(=O)c1ccc2ccccc2c1
",3.1035,0.521938014947,2.25487079252591
"Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+][C@H](C[C@@H]1CCOC1)c1ccccc1
",4.54132,0.77168485521,4.275329624979934
"Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)CCc3cc(Cl)no3)C[C@H]21
",1.84072,0.90496884362,3.838009809883824
"CC[C@H](C)CN(C)C(=O)Nc1ccccc1OC
",3.205,0.858391262794,2.3518070369426702
"COc1cc(C(=O)Nc2ccc(N3CCCC3)nc2)ccc1C
",3.25112,0.926265234141,1.8478439687780293
"CC[C@H](OC(=O)c1sccc1C)C(=O)Nc1cc(C)on1
",2.9270400000000003,0.8512633627249999,2.8845907231817662
"c1ccc(Cc2cnccn2)cc1
",2.0674,0.692137147941,1.7507983298904826
"c1ccc(-c2ccc(SC3CCCC3)nn2)cc1
",4.1783,0.791407974591,2.1540051695816587
"c1ccc(COc2cccc(C[NH2+]C3CCCC3)c2)cc1
",3.2716,0.849877422103,2.7375623017508506
"CCCNC(=O)c1cnn([C@@H](C)C(=O)[O-])c1
",-0.6662,0.749502831268,3.1909499362498015
"CCc1cc(CNc2ccc(C(=O)Nc3nncs3)cn2)on1
",2.3479,0.714966783763,2.59283552498302
"C[C@H](NCc1ccnc(O[C@@H]2CCOC2)c1)c1ccc([N+](=O)[O-])cc1
",3.0083,0.607713830828,3.0999364350192518
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)CN2C(=O)NC(=O)C2(C)C)C1
",-1.5014,0.584956823497,4.37971206103302
"O=C(OCC(F)(F)C(F)F)[C@@H]1CCCC[C@H]1C(=O)n1ccnc1
",2.7733,0.609163858793,3.669446125662597
"Cc1cccc(OCC(=O)O[C@H](C)[C@H]2CCOC2)c1
",2.34202,0.7665557386920001,2.9797835013414864
"CCOC(=O)[C@H](c1ccccc1)c1nc([C@H]2C[C@@H]2C)no1
",2.888,0.784316974996,3.355950153405177
"Cc1csc([C@@H]2CN(Cc3cnn4c3NCCC4)CCO2)n1
",2.0371200000000003,0.942519995042,3.630712108579489
"C[C@@H](N[C@@H]1CCN(c2c(F)cccc2F)C1)c1nccs1
",3.3508,0.921069634087,3.1932684346593945
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12
",3.5634,0.345890551321,2.1897839734378213
"Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCCc3ccccc32)c1
",3.19462,0.523698436415,2.4299994905666384
"Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1
",3.94844,0.88650434108,2.33123208616081
"COC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccc(C)cc2)c1C
",4.65718,0.5706848419380001,2.3282283830596864
"COCCn1cnn(CN(C)Cc2nccs2)c1=S
",1.60649,0.7333417791079999,2.9747156101911845
"COc1cc(C)c(N)cc1S(=O)(=O)NCCS(N)(=O)=O
",-0.8473799999999999,0.609809045355,2.400837097166585
"CNC(=O)Nc1cc(-c2ccc(Br)cc2)nn1CCO
",2.0562,0.8013788544830001,2.287168542644185
"C[C@H](O)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
",-0.7689,0.651899756278,3.8679812218164433
"S=C(Nc1ccc(N2CCOCC2)cc1)NC1CCCCCCC1
",3.9225,0.783505351971,2.0089784161243625
"CCOC(=O)c1c(C2CCC2)nn(-c2ccccn2)c1N
",2.2937,0.873339655246,2.4444357977463813
"CN(CC(=O)N1CCOCC1)C(=O)c1ccccc1-c1ccccc1
",2.2844,0.860935231251,1.9248204669458728
"C[NH+](CC(=O)N1CC(=O)Nc2ccccc21)Cc1ccc(Br)cc1
",1.4491,0.840454429357,3.5468209427826807
"CS(=O)(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
",1.3969,0.803076015021,2.3420972721457605
"Cc1nc2c(s1)[C@@H](OC(=O)c1cccc(-n3cnnn3)c1)CCC2
",2.66162,0.678626189541,3.2263633474368483
"Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1CC(F)(F)F
",3.07974,0.584224020749,3.5878283974773137
"C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3c(F)cccc3Cl)nnc12
",3.7734,0.293859663188,2.590503280857476
"CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(SC)cc2)C1=O
",3.9049,0.629780809613,2.667521779623474
"COc1ccc(C[NH2+][C@H]2CCC[C@@H](C)C2)cc1
",2.3373,0.850887606249,3.792784551483794
"CN1C(Cl)=NS(=O)(=O)c2cc(F)ccc21
",1.5590000000000002,0.660950824671,2.9360138880346853
"c1ccc2c(c1)OCC[C@@H]2[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1
",3.1124,0.7389660896160001,3.900491079755705
"CCOc1ccc(NC(=O)N2CC[C@@H](C(=O)[O-])[C@@H]2C)cc1
",1.0775,0.911598820978,3.246877559327829
"Cc1ccc(CCNC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)c1
",4.16384,0.832704290076,2.7035789916503976
"Cc1cccc([C@@H]2CCCN2C(=O)Nc2nc(C(C)C)nn2C)n1
",3.01092,0.929512011361,3.214186850799159
"CCCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccccn2)n[nH]1
",2.5029,0.887985859605,2.905252487980448
"C#CCN1CCN(C(=O)NCc2cccc(Cn3ccnc3C)c2)CC1
",1.70022,0.841146401021,2.4079353356175077
"CC(C)(CNC(=O)N[C@H]1CCCC1(C)C)C(N)=O
",1.3758,0.716240272261,3.2419898553400803
"CN(CCc1ccccn1)C(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1
",3.9992,0.749538757895,2.722029624473356
"CC[C@H](C)[C@@H](C)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1
",3.1284,0.801974605881,2.5949627867985985
"O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc(F)cc1
",5.1399,0.53324435204,2.6050584223388675
"Cc1ccc(N2C(=O)C[C@@H](NCc3ccccc3)C2=O)cc1
",2.41672,0.8811239039450001,2.2701978566775445
"COC(=O)[C@@H](C)S[C@@H](C)C(=O)NCC(F)(F)F
",1.3481,0.7765943797679999,3.260283489091038
"Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)Nc1ccc(F)cc1F)O2
",3.00152,0.822318865854,2.762184825958329
"Cc1ccc(-c2nc(C)c(C(=O)N(C)C3CC[NH+](C)CC3)s2)c(C)c1
",2.48446,0.91447511339,3.406426487012763
"CCC[NH2+][C@@H]1[C@@H](SC[C@H](O)CO)CCC1(C)C
",0.6034,0.641552708212,5.1229416200003435
"C=CC[NH2+]Cc1sccc1CC
",1.5599,0.53035636855,4.235088167742679
"CN(CCCNS(C)(=O)=O)c1ccccc1
",1.0621,0.7691913241249999,1.9483278459777031
"C[C@H](Sc1nncn1C)C(=O)N(C)[C@H](C)Cc1ccc(Cl)cc1
",3.0387,0.741293775176,3.1230417300582007
"C[NH+]1CCC[C@@H](COc2ccccc2N)C1
",0.5723,0.7467142844879999,4.146947135729404
"O=C(N[C@H](c1ccccc1)c1ccccn1)c1csc(-c2ccc(F)cc2)n1
",4.8636,0.507090857201,2.5502413848127894
"Cc1c(N)cccc1NC(=O)CCS[C@H](C)CCO
",2.40992,0.671436045179,2.759879233378788
"COC(=O)COc1cccc(C[NH2+][C@@H]2CC[C@@H](C)c3ccccc32)c1
",2.9404,0.815301636955,3.722472973480791
"Cc1ccc(CNC(=O)CNc2cc(C)ccc2C)cc1
",3.34016,0.8665830510670001,1.6818154587633316
"c1ccc([C@H]2OCC[C@H]2C[NH2+]Cc2cnc(-c3ccccn3)s2)cc1
",3.0463,0.733336230379,3.936648665788482
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)Nc1ccccc1Cl
",4.0338,0.875987460082,2.5516957411301124
"O=C(OCC1CCN(CC(F)(F)F)CC1)C1CCN(C(=O)C2CC2)CC1
",2.4525,0.691637541081,2.393562181771353
"CC[C@@H](C)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
",5.1685,0.64180211035,2.8354714566719394
"COc1ccc(-c2nnc(S[C@H](C)C(=O)NC(C)(C)C)n2-c2ccc(C)cc2)cc1
",4.64662,0.557794892437,2.574158382619551
"Cc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1C
",3.02564,0.8631641848270001,2.0049573464534056
"CCCc1cc(=O)[nH]c(SCc2cccc(F)c2F)n1
",3.2929,0.668313619437,2.5308015096771506
"CC(=O)N1CC[C@H]([NH2+][C@H]2CCOc3c2ccc(Cl)c3Cl)C1
",2.0012,0.906183063678,4.3055103381796025
"Cc1cc(C)n2c(n1)nc(=S)n2C[NH+]1CCC[C@@H]1CCc1ccccc1
",2.51473,0.702676486503,4.56008168830627
"NNC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1S2
",3.2054,0.446109327227,4.684660519353688
"CS[C@H]1CC[C@H](NC(=O)N(Cc2ccc(F)cc2)CC2CC2)C1
",4.0314,0.819812194649,3.164045888976206
"CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1
",4.9625,0.484833182733,2.7862396657684414
"Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1
",4.49022,0.457487568512,2.09125167137862
"Cc1ccc2nc(S[C@H]3CCCC[C@H]3O)n(C)c(=O)c2c1
",2.63752,0.863761124458,3.11594971236474
"N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(F)cc1
",2.85668,0.745665167563,3.3465349368514086
"COc1ccc(/C=N/NC(=O)CNc2cccc(C)c2)cc1Br
",3.32832,0.5897995084969999,2.0392124356957275
"COc1ccc(C(=O)COc2ccc(C)cc2N)cc1C
",3.15594,0.667453276773,1.8612229307769963
"CCCN[C@@]1(C(N)=O)CCC[C@H]([NH+](CC)C2CC2)C1
",0.2199,0.63375093572,4.895045617907614
"COc1cc(NC(=O)CSc2nc(C)c(C)o2)cc(OC)c1OC
",3.0480400000000003,0.7581040189899999,2.242218118675334
"CC[C@H]1CCCC[C@@H]1NC(=O)NCC[C@H](O)C(C)C
",2.6614,0.692014414484,3.28171573625081
"CN1C(=O)[C@H](CC(=O)[O-])S/C1=N\N=C\c1ccc(O)cc1O
",-0.4985,0.590881125781,3.8113525819522702
"COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)cc2)C1=O
",3.6308,0.415884475272,2.1488217608262463
"Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)Nc1ccccc1F
",4.1611,0.540185775712,2.2428341614560825
"COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1OC
",4.3306,0.626271525608,3.5374381427263053
"N#CNC(=O)c1cccc(I)c1
",1.50208,0.482860521728,2.3818814215476984
"C[C@@H](Sc1nc2ccc(/N=C\c3cc([N+](=O)[O-])ccc3[O-])cc2s1)C(=O)Nc1nccs1
",4.6045,0.167495136621,3.5888993019036297
"NC(=O)CCNC(=O)NCc1cccc(Cn2cccn2)c1
",0.606,0.7108036453800001,2.1064112692746697
"Cc1cccc(C)c1NC(=O)C(=O)N/N=C/c1cccc2ccccc12
",3.54544,0.422644695784,2.0571392607734325
"COc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(O)c1
",3.6252,0.57469030706,2.6400051432164027
"Cc1cc(NC[C@@H]2CCC[NH+](C)C2)c2cc(F)ccc2[nH+]1
",1.43802,0.8888387852069999,5.147579203890164
"COC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2
",4.1011,0.6868488137459999,3.2286102986002323
"C[NH+]1[C@H](C(=O)[O-])C[C@H](C(=O)NCC2(CO)CCCC2)[C@@H]1c1ccccc1F
",-0.8112,0.631596547256,4.7457287370725085
"CCOc1cccc(C=O)c1OCc1cnn(C)c1
",2.2103,0.749239970993,2.268823302498875
"CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccn(C)c(=O)c1
",0.0781,0.789694167366,2.7639342509261797
"O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)[C@@H]1CCCOC1
",4.3737,0.727956135157,2.674767125817585
"Cc1ccc(-n2nnc(C(=O)OCc3coc(-c4ccccc4)n3)c2C)cc1
",3.89614,0.47668948944,2.282484467739586
"Cc1cc(F)ccc1NC(=O)N(C)Cc1[nH+]ccn1C
",1.95062,0.920810046869,3.304673837349478
"COc1cccc(CC(=O)N[C@H](C)c2cccc(N3CCCC3)c2)c1
",3.7153,0.848192243415,2.3063735378652304
"CCc1ccsc1CNC(=O)[C@H]1COc2ccccc21
",3.1029,0.926222455871,2.9901663464168973
"O=C1N[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)CS[C@H]1Cc1ccccc1F
",1.7078,0.791775284727,3.2168371493526853
"O=C1CCO[P@@](=O)(N(CCCl)CCCl)N1
",1.4106,0.614816215415,4.3606920996669905
"CN1CCc2cc(C[NH+]3CCNC(=O)CC3)ccc21
",-0.4163,0.786465250403,4.210011035422898
"CCn1nc(C)c(CNc2cc(-c3nc(C)no3)ccn2)c1C
",2.88536,0.773640348425,2.547843441612887
"Cc1ccccc1CN(C)C(=O)c1cn2ccccc2n1
",2.91492,0.732674246618,2.143349774278324
"Cc1ccc(S(=O)(=O)NC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1
",1.32322,0.813727816048,3.5706161657280786
"ClCc1ccc(O[C@H]2CCOC3(CCSCC3)C2)cc1
",4.249,0.74602323368,3.791964440489607
"O=C(NCCc1ccncc1)Nc1ccc(Oc2cccnc2)nc1
",3.0281,0.7146910407170001,2.1641741051995123
"Cc1ccc(CCCNC(=O)c2ccccc2C)cc1
",3.66604,0.800754078646,1.5033360383064185
"[NH3+]C1CCN(Cc2cccs2)CC1
",0.9544,0.7627775265719999,3.0138381305756266
"O=C(Cc1cn2ccsc2n1)NCC1(c2ccccc2)CC1
",2.7863,0.782630920951,2.4799221552636794
"CC[C@@H](C)N1C(=O)[C@@](C)(C2CC2)NC(=O)C12CCCC2
",2.2248,0.862566585944,4.1808226548969945
"CCc1ccc(N([C@H]2C=CS(=O)(=O)C2)S(=O)(=O)c2ccccc2)cc1
",2.755,0.798839083634,2.988562658744353
"Cc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1
",2.8254200000000003,0.771482924637,1.979577036905841
"CO[C@]1(C)C[C@@H]([NH2+]CC2CCN(c3cc[nH+]cc3)CC2)C1(C)C
",1.4841,0.902072596375,5.178492989567923
"CCC(=O)N1CCN(c2ccc(C)c(F)c2)C(=O)[C@H]1C
",2.10782,0.834313834956,2.69073937913131
"COc1ccc(CN2CCO[C@H](c3ccccc3Br)C2)c(O)c1
",3.7368,0.855166056762,2.68427501172536
"COc1ccc(/C=N/c2ccc(OC)cc2)cc1
",3.4544,0.751084084347,1.7388923490688375
"CN(C)c1ncccc1N(C)C(=O)c1ccc(OC2CCCC2)cc1
",3.7456,0.8081542871780001,2.347205949069384
"COCc1ccc(CNC(=O)C[NH+]2Cc3ccccc3N(C)C[C@H]2C)cc1
",1.3726,0.8183825081280001,3.7884790677735367
"COCc1ccccc1NC[C@@H]1CSc2ccccc21
",4.1344,0.857933202486,2.835712217027876
"Cc1ccc(C(=O)N2CCCC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1
",1.91132,0.8542947656829999,3.3324984339358283
"C[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)c1nc2ccccc2n1C(F)F
",3.3850800000000003,0.68522857982,2.9433194942958423
"CCOc1ccccc1C1=N/C(=C/c2c(C)nc3sc(C)cn23)C(=O)O1
",3.75584,0.505029861554,2.811318678652849
"NC(=O)C1CC[NH+](CC(=O)Nc2ccc(N3CCCCC3)nc2)CC1
",-0.2094,0.710582941981,3.3334550823304885
"COc1ccccc1NC(=O)[C@H](C#N)Cc1cc2cc(C)cc(C)c2nc1Cl
",4.83462,0.6019361551269999,2.944219491321668
"Nn1c(N/N=C/c2cccc(Cl)c2)nnc1SCC(=O)Nc1nccs1
",2.2786,0.237393437268,2.5905661048482767
"O=C(NC1CCN(c2ccccc2)CC1)c1coc(Cn2cnc3ccccc32)n1
",3.4714,0.542108560615,2.3493691062040507
"CCOc1ccc(NC(=O)Cn2cccc2)cc1
",2.5255,0.876509168094,1.8466553668203165
"Cc1cc(C)c(NC(=O)COC(=O)c2ccccc2C(F)(F)F)c(C)c1
",4.4261599999999985,0.7809724701749999,2.025464874079045
"CCCn1nc(C(=O)N2CCC[C@H](C(N)=O)C2)ccc1=O
",-0.0092,0.867893592531,2.656783296126065
"Cc1ccc([C@H](C)NC(=O)CC2(C(=O)[O-])CCCC2)o1
",1.46562,0.8924867983689999,3.3353078173597472
"C[C@H]1CCC[NH+](C(C)(C)CNC(=O)c2ccc(Br)cc2F)C1
",2.4114,0.83656842534,4.172822017567828
"COc1ccc(NC(=O)c2ccc(C)cc2O)cc1OC
",2.97012,0.898025012542,1.661103036877794
"CC(C)(CNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)[NH+]1CCCCC1
",1.7748,0.578276753072,3.284868888382235
"O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@H]2C1
",2.162,0.7951196316150001,3.073407075029136
"CC[C@H](C)[C@@H](NC(=O)C[C@@H]1C[NH2+]CCO1)C(=O)OC
",-0.9574,0.641314172568,4.3558337835880865
"C[C@@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C(C)(C)CO1
",2.1728,0.931886551166,3.119320404772335
"COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1CC(=O)Nc1ccccc1C(N)=O
",0.113,0.6660069275399999,4.34315360505642
"C[C@@H]1OCC[C@@H]1C(=O)NNC(=S)Nc1cccc(Cl)c1
",2.0826,0.578708132424,3.1731589612670144
"CC(C)[C@H]1C=CCN1C(=O)Cn1c(=O)[nH]c2ccccc21
",1.7526,0.880047280261,3.1858825453280604
"Cc1noc(C)c1CSc1ccccc1C(=O)N[C@H](C)c1ccncc1
",4.46974,0.622921994837,2.70753838158884
"Cc1cccnc1C[C@@H]([NH3+])c1ccc(Br)cc1F
",2.81732,0.924136039927,3.3050446507574267
"O=C(Cn1cc(NS(=O)(=O)c2ccccc2)cn1)NC1CCCC1
",1.7427,0.837791267177,2.0845170849264734
"COc1cc(C)c(Nc2ncnc3c2cnn3C)cc1OC
",2.43252,0.797167299602,2.2054871288989157
"Cc1ccccc1N1C(N)=[NH+]C[C@@H]1C
",-0.40118,0.6561166207370001,3.814145786789013
"Cc1ncccc1NC(=O)N[C@@H](C)c1cccc([N-]S(C)(=O)=O)c1
",3.23752,0.852691175626,3.495340770014272
"CCCN(CCC)C(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12
",2.3219,0.595286058056,2.4161424504752524
"C[C@@H]1CCCCN1C(=O)CN1CCO[C@H](c2ccc(F)c(F)c2)C1
",2.7391,0.845167705139,3.028070830886926
"CCn1ccc(NC(=O)[C@]2(C)Oc3ccc(C)cc3N(C)C2=O)n1
",1.96402,0.878834024435,3.0466981126716157
"O=C(CCc1ccccc1F)Nc1ccccc1
",3.397,0.858347508563,1.4229284437433949
"O=C(N[C@H]1CCN(CC(F)(F)F)C1)N1CCc2sccc2C1
",2.4524,0.901953164416,3.0147961551532623
"CCC(CC)NC(=O)[C@@H](C)[NH+](C)Cc1ccccc1F
",1.5337,0.788021291752,3.877788814746868
"CCN(CC)C(=O)CCC(=O)Nc1ncccc1C
",1.97712,0.857816116004,2.0473199494416754
"O=C(Nc1ccccc1OC[C@H]1CCCO1)N1CCc2n[nH]cc2C1
",2.5577,0.893034505081,3.1469482779899725
"CC[C@H](C)n1nccc1NC(=O)c1ccc(S(=O)(=O)[N-]c2ccncc2)cc1
",3.8955,0.62800549291,3.600255698347357
"COC[C@H]1CCCN(C(=O)N[C@@H]2C[C@](C)(OC)C2(C)C)C1
",2.258,0.867800110716,3.8741542157121818
"C[C@H](NC(=O)Cc1c(F)cccc1Cl)c1cccc(NS(C)(=O)=O)c1
",3.2705,0.788792481605,2.5012805514398924
"C[NH+](CCCN1C(=O)NC(C)(C)C1=O)[C@@H]1CCCN(c2ccccc2)C1
",0.8906,0.753326637639,3.962523618759379
"Cc1sc(NC(=O)c2ccccc2Br)nc1-c1ccccc1
",5.1333199999999986,0.664294935411,1.8446090714724728
"CCOC(=O)[C@H]1CCCN(Cc2nc(N)nc(Nc3ccccc3C)n2)C1
",2.28092,0.7475101550579999,2.736120541248889
"CCN(C[C@@H]1CCOC1)c1nc(C(C)C)ns1
",2.5243,0.808878571847,3.3723446527599155
"Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(F)c(F)cc3c2=O)cc1
",4.60832,0.442549034404,2.2790013780210017
"O=C(CSc1ccccc1C(=O)[O-])c1ccc(Cl)cc1
",2.6785,0.62674891837,2.2118874986881423
"COc1cccc(C(=O)N(CC(=O)N2CCNCC2)C2CC[NH+](Cc3ccccc3)CC2)c1
",0.8167,0.6647924812830001,3.208304026167351
"C[NH+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1
",2.5794,0.784542887764,3.479993528697832
"C[NH2+][C@@H](C)c1ccnc(Sc2cccc(OC)c2)c1
",2.4956,0.909944112071,3.5621366298284918
"O=C(NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2)[C@@H]1CCOC1
",0.267,0.8511545735089999,4.475743057003808
"c1ccc2c(c1)Sc1cccc3c1N2C[C@H]1CCO[C@H]31
",4.3805,0.680637412211,3.5573429173109696
"C[NH+](C)[C@H]1CCC[C@@H](NC(=O)NC2(C)Cc3ccccc3C2)C1
",1.2988,0.7820265723440001,4.216596421520585
"C[C@@H](NC(=O)NCc1ccnc(OCc2ccccc2)c1)c1nncn1C
",2.3495,0.670035242212,2.7638325830532366
"C[C@@H](C1CC1)N(C)C(=O)c1sc2ccccc2c1Cl
",4.4252,0.7846880667530001,2.7258869256864813
"C[C@H](Nc1ccc(C(=O)[O-])cc1)[C@@H]1CCC[NH+](C)C1
",-0.2248,0.814611514965,4.71420138434727
"Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
",2.81592,0.483840175726,2.5774708789112264
"O=C(NC1CCC(O)CC1)c1ccc(COc2ccccc2)cc1
",3.2989,0.87124400847,1.7739848919021064
"O=S(=O)(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(Cl)cc1
",4.0874,0.652908620292,2.162807719693125
"CC[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(O)cc1
",2.4244,0.8245171857250001,3.9438037037600897
"CCSc1ccccc1OCCn1cc[nH+]c1
",2.4932,0.735043716853,3.4512361203020943
"O=S1(=O)CC[C@@H](Nc2ccccc2CO)C1
",0.7779,0.833903127629,2.6600700078061514
"CC(C)NC(=O)CNC(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-1.9386,0.648673867536,3.2262547637466934
"CC[C@@H](C)C[C@@H](C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1N
",2.8706,0.475228145082,3.162190532561492
"Cc1cc(F)cc(Nc2cnc(C(C)C)nc2C(=O)[O-])c1
",2.15462,0.935540675275,2.910048478731765
"COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)Cc1csc(C)n1
",2.84922,0.7445312796760001,2.1685657345122937
"Cc1ccn2nc(NCc3cccc(C)n3)nc2c1
",2.35324,0.7788928586139999,2.486402789678364
"CC[NH+](Cc1ccncc1)[C@@H](C)[C@@H](C)C(=O)OC
",0.684,0.7697164510369999,4.40878797285418
"Cc1nc2c(c(C)nn2-c2cccc(Cl)c2)c(C)c1Cl
",4.65256,0.625783228939,2.2792528583284994
"COC(=O)C[C@](C)(C[NH3+])c1cc(F)c(C)cc1F
",1.33592,0.837592242253,3.6749914920012903
"COc1ccc(F)cc1CS(=O)(=O)CC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C
",2.69,0.830895480511,3.2628707264316485
"Cc1cccc(NNC(=O)c2sccc2Br)c1
",3.5759199999999995,0.8300158367380001,2.159858889532865
"Cc1ccc(-c2nnc([C@H](C)N3CCc4nn(C)c(=O)cc4C3)o2)cc1
",2.25802,0.7218588151890001,3.074311770362229
"Cc1noc(C)c1[C@H](C)[NH2+]C[C@@H]([O-])C(F)(F)F
",0.20704,0.8532289089470001,4.939036920543306
"COCCN1C[C@H](C(=O)N(C)[C@@H]2CCc3ccccc32)CC1=O
",1.6272,0.836533145622,3.1053701493312365
"Cn1c(SCc2cc(=O)oc3cc(Br)ccc23)nnc1-c1ccco1
",4.2363,0.350123118273,2.472032005407412
"CCOC(=O)C1=C(CN(C)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(C)cc1
",3.44162,0.7175172840360001,2.822191924064516
"CCCC[C@H](CC)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",3.0099,0.545940315706,4.438837615644366
"CCC([NH3+])(CC)C(=O)OC1CCCCCC1
",2.0531,0.5939049179689999,3.118557566257423
"Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N1CCCN(S(C)(=O)=O)CC1
",2.37962,0.784619347244,2.6612723406028
"OCc1cn(Cc2ccc(Cl)cc2)nn1
",1.4721,0.866049640935,1.9875306143316465
"C[C@H]1CCC[C@@](O)([C@@]2(C#N)CCC[C@@H](C)C2)[C@H]1C
",3.89368,0.740711463603,4.464618256193443
"Cc1nc2cnc3ccccc3c2s1
",3.15292,0.549084511422,2.176480585692138
"N#Cc1cccc(NC(=O)C(=O)NCc2cccnc2OCC(F)(F)F)c1
",2.14928,0.778877057542,2.3680865772226376
"CC[NH+](C1CCC([NH3+])CC1)[C@@H]1CCC[C@H](C)CC1
",1.4131,0.721490559207,5.477295775975428
"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NCCCC(C)C)C2=O
",2.53192,0.646566389138,2.5431376329750783
"C[C@@H]1C[C@H](N[C@@H]2CCCN(Cc3ccccc3)C2=O)C[NH+]1C1CC1
",0.9753,0.8574003921950001,4.371418696281362
"C[C@@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)C1
",2.6318,0.8513594759950001,2.576067849891235
"O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(Br)c1
",3.0501,0.498288065839,2.0113618187252182
"O=C(COC1CCCCC1)Nc1nc2c(s1)COCC2
",2.5036,0.926003471518,2.604691023553107
"Cc1cc(=O)n(CC(=O)Nc2cccc(C(F)(F)F)c2)cn1
",2.20922,0.947640204044,2.0946095110329104
"[NH3+]CC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
",0.5094,0.8620428070239999,2.5811482442238187
"COCc1ccc(C(=O)N(C)C2c3ccccc3-c3ccccc32)o1
",4.268,0.686846911258,2.413508928484335
"COCc1cccc(NC(=O)Nc2ccc(F)cc2OCC(F)F)c1
",4.26,0.749340075899,2.1674184889238948
"CC[C@H](NC(=O)NNC(=O)CSC)c1ccc(Cl)cc1
",2.4845,0.730430979306,2.6456938313457616
"[O-][N+]1=C2CNN(c3ccccc3)CC2=[N+]([O-])[C@@H]2CCCC[C@@H]21
",1.2386,0.633159732583,4.546753988721674
"C[NH2+]Cc1ccccc1S(=O)(=O)N1CCC(C)(C)C1
",0.8004,0.9029323247299998,3.1827524938203755
"C[C@H]1OCC[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1Br
",2.8255,0.473529041913,3.2874811690592214
"CNC(=O)COc1ccccc1C[NH+]1CCC(C(=O)NC(C)C)CC1
",0.1309,0.673181707921,3.2883239834293896
"C[C@@H]1C[C@@H]([NH+](C)CC2CC[NH2+]CC2)CCO1
",-0.958,0.6722272097769999,6.179438563675344
"CN(C)c1cc(CNC(=O)[C@@H]2CCCO2)cc[nH+]1
",0.3619,0.857994042753,3.9240768679519977
"O[C@H](C1CC[NH+](Cc2cccc(OCc3ccccn3)c2)CC1)C(F)(F)F
",2.3787,0.8083209082539999,3.9187762855046326
"CC[C@@H]([NH3+])COCc1ccc(Cl)cc1
",1.8771,0.8036972228139999,3.1450854317594263
"c1ccc2c(c1)CCN(c1ccc(C[NH2+]Cc3cccc4cn[nH]c34)cn1)C2
",2.7842,0.564468154172,3.139518533673652
"COc1ccc2c(CC(=O)N(C)[C@H](C)c3nc4ccccc4s3)coc2c1
",4.8132,0.476508320321,2.8065812805096275
"CNC(=O)c1ccccc1NCc1cc(Cl)c2c(c1)OCCCO2
",3.4730000000000003,0.8701627888879999,2.2012883223846664
"COCCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(NC(C)=O)ccc21
",4.1308,0.47795910048,2.3771284227035228
"CCOc1ccc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc1
",4.72012,0.642836345663,2.097833181771352
"C[C@@H](C(=O)[O-])S(=O)(=O)N1CC[C@H]([NH3+])[C@H](C)C1
",-2.5931,0.625229852425,4.925765874222696
"C[C@@H]1CCC[C@H](NC(=O)C/C(N)=N/O)C1
",0.8178,0.285016969031,3.2247246497290782
"CCC1(CC)CCN(C(=O)C2(/C(N)=N/O)CCOCC2)C1
",1.5683,0.35990686708700004,3.1697178909891988
"CONC(=O)Cn1ccc2ccc(Cl)cc21
",1.9723,0.8357620581540001,2.309646936886793
"Cc1ccc(O[C@H](C)CNC(=O)CNC(=O)c2ccsc2)cc1
",2.37002,0.818445476058,2.5388061575026595
"C[C@H]1C[C@H]([NH2+]C[C@H]2CC[C@H](C(N)=O)O2)c2ccsc2S1
",1.2698,0.889590781542,5.234684789249407
"COc1ccccc1NC(=O)NC1CCCCC1
",3.1494,0.851094844532,1.6251834733291926
"COc1ccc(N2C[C@H](C(=O)Nc3n[nH]c(-c4ccccc4OC)n3)CC2=O)cc1
",2.4805,0.649170722683,2.706947944444668
"Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1
",4.1459199999999985,0.650079502486,3.336176402415118
"CC(=O)NNC(=O)Cn1nnc(-c2ccccc2)n1
",-0.4926,0.7532794750480001,2.1181874050629794
"O=C([C@H](c1ccccc1)S(=O)(=O)c1ccccn1)N1CCCC1
",2.219,0.864221941019,2.7574099767603255
"COC(=O)c1cccc(N2CCc3c(Br)cccc3C2)n1
",3.1934,0.771298881356,2.325103620432168
"N#Cc1ccc(NC[C@H](O)c2c(F)cccc2F)c(C(F)(F)F)c1
",4.000780000000002,0.796826308208,2.8920239222466564
"CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC
",5.232,0.525971716869,2.240633580165621
"O=C(CCOc1ccccc1F)NCC(=O)Nc1cccc(F)c1
",2.4886,0.8166039355470001,1.8146907225420552
"C#CCN(C(=O)N[C@@H](C)[C@@H](C)c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.0105,0.8321148207350001,3.6449459388357286
"CC[NH2+][C@H](c1ccccc1Cl)[C@@H]1CCO[C@]2(CCOC2)C1
",2.5501,0.925565314996,4.8906804498358944
"O[C@@H](Cc1ccc(F)c(F)c1)c1ccc2ccccc2c1
",4.3941,0.723608885636,2.282312075966912
"COCCN(Cc1ccccn1)C(=O)C1=NN(C)C(=O)CC1
",0.6648,0.787583094365,2.5250876251768304
"O=C1C=C/C(=N\c2ccc3c(c2)Cc2cc(Br)ccc2-3)O1
",4.1633,0.599829124548,2.947729370747428
"CNS(=O)(=O)CC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(C)C
",2.0679,0.826586862954,2.8687328438931936
"Cc1cc(C(=O)NCC[NH+](C(C)C)C(C)C)sc1Br
",2.25052,0.814261521886,3.6956012512168233
"C[C@H](O)c1ccn(Cc2ccc(F)cc2F)c1
",2.8679,0.8653745403309999,2.8911870013687526
"CC(=O)N[C@H]1[N-]C(CSc2n[nH]c(=O)n2-c2ccccc2)=CS1
",2.0343,0.810391152674,3.9831931935435407
"CC[C@H](NC(=O)N1CCCC1(C)C)c1cccc([N+](=O)[O-])c1
",3.6299,0.6637686953549999,2.920629505029193
"CCn1nc(C(=O)Nc2cccc(Cl)c2C(N)=O)ccc1=O
",1.2678,0.894244963553,2.194119511032911
"CCCCCC[C@H](C)N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",2.0967,0.715335005234,5.0078435767920135
"Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2=O)cc1
",4.47762,0.566425850004,2.7009549267284547
"COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)Cl)cc34)cc2c1
",4.73172,0.283761832125,2.6463423831907638
"O[C@H](c1ccccc1)c1ccc(Cl)cc1
",3.4217,0.8023680616850001,1.9218286763064607
"COc1ccc(NC(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)cc1
",3.0203,0.886816601902,3.2073669771695164
"Cc1ncn(C[C@H](C)[NH2+]C2CCN([C@H](C)c3ccncc3)CC2)c1C
",2.0724400000000003,0.878092291548,4.134637328843739
"Cc1nnc(CSCc2ccnn2C)n1C
",1.29042,0.812905145208,2.872588475348332
"COC(=O)c1ccc(-c2csc(NC(=O)Nc3ccccc3OC)n2)cc1
",4.2493,0.617101275307,1.9020838039958647
"Cn1ncc(Br)c1C(=O)NCCCn1cc(Br)cn1
",1.9617,0.797747155196,2.5907296401863458
"Cc1noc(C)c1NC(=O)N1CC[NH+](CCn2ccc3nc(C(F)(F)F)ccc3c2=O)CC1
",1.45274,0.614260726945,3.653320476836248
"COC(=O)c1ccsc1NC(=O)Cc1cccc(Cl)c1
",3.3693,0.8641623194370001,1.952519366820008
"C[NH+](Cc1ccc(C2=NC(=O)[C@@H]3CCCCC3=N2)cc1)Cc1ccsc1
",2.881,0.8621128352940001,4.397963170087648
"Cc1ccc(NC(=O)[C@@H]2CCO[C@H]2C)cc1C(F)(F)F
",3.37732,0.887773418712,3.120334968593021
"Sc1nnc(COc2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2
",4.213,0.627401961697,2.442031951002124
"Cc1cc(N(C)C2CCC(C)CC2)cc(C(=O)[O-])c1N
",1.95562,0.86084498545,2.9420132312888736
"CSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccccc1
",3.5188,0.631624579784,2.054540722542054
"CCn1nc(C)c(C[NH+]2CCC(Oc3ccccc3)CC2)c1C
",2.14614,0.920007686346,3.3982104023444637
"CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(O)cc1
",4.8251,0.507378835353,2.4756376429010434
"CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(C(=O)OC)ccc21
",3.4325,0.548157937027,2.480383413601229
"Cc1cc(S(=O)(=O)N(C)Cc2ncnn2C)sc1C
",1.31414,0.863227000054,2.7925629706738384
"O=C(Cc1ccn[nH]1)Nc1cc(C(=O)[O-])c(F)cc1F
",0.2326,0.857802870135,2.9007739772096186
"Cc1ccc(C[C@H](C)N(C)Cc2cnc(N3CCOCC3)nc2)cc1
",2.68462,0.805259922359,2.7171293070960023
"O=C(Nc1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)ccc1F)C1CC1
",2.7544,0.795542323241,2.6561881228848456
"Cc1cccc(S(=O)(=O)CC[C@@H]2CCCC2=O)c1
",2.52802,0.8397946116949999,2.741896650757429
"O=C(c1cccc2ccccc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
",4.2933,0.574925617676,2.042532838969631
"N#CCc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
",2.50408,0.8733300030700001,2.0447328512014007
"CC(C)(C)/[N+]([O-])=C/[C@]1([C@@]2(/C=[N+](\[O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O
",4.5964,0.27718063124000003,4.372648649125158
"N#CCS(=O)(=O)c1ccc(Br)cc1F
",1.88548,0.8347434156069999,2.474075596087149
"Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
",3.6203,0.468433339804,2.1546442503784213
"C[C@@](O)(CNC(=O)Cc1ccc(F)cc1F)C(=O)[O-]
",-0.8756,0.763345552436,3.085512014443877
"Cc1ccc([C@H]2CCCN(c3ccc(C)nn3)C2)nc1
",2.87244,0.83312628861,2.830515418034933
"Cc1ncsc1C(=O)Oc1ccc(C(=O)OC(C)C)cc1
",3.23592,0.630520016535,2.1689656363472896
"O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccccc1Cc1ccccc1
",2.8623,0.5938511099880001,2.161526123666839
"CC(C)CCc1cc(=O)n([C@H]2CCS(=O)(=O)C2)[nH]1
",1.1246,0.904118894612,3.5035414168484795
"COc1c([C@H](O)c2cc(Cl)cnc2N)c(C)nn1C
",1.4494200000000002,0.8986932268719999,3.2823293900094868
"Cc1cc(C)cc(OCCNC(=O)COc2ccc3c(c2)OCO3)c1
",2.6061400000000003,0.7807930951100001,2.055441620792026
"Cc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1C
",3.86354,0.51175660672,1.9390156648790648
"CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(C)(C)C)C(=O)C[C@@H](C)S3)CC1
",3.2392,0.722972051045,3.0868683129832952
"Cc1ccc([C@@H](C)NC(=O)N[C@@H]2CCCc3c2cnn3CCO)o1
",2.21462,0.784717832063,3.3858737720633965
"CS(=O)(=O)c1cccc(Oc2nc3ccc(N)cc3[nH]2)c1
",2.3409,0.7244334537229999,2.347618327081454
"Cc1cc(OCc2ccccc2)ccc1NC(=O)[C@@H]1CCC(=O)O1
",3.21812,0.844231390221,2.437055607350848
"O=C(NCCc1ccc[nH]1)[C@H]1CCCN(C(=O)c2ccncc2)C1
",1.6208,0.883851225589,2.7598092815027844
"CC[C@H]1CN(C(=O)Cc2ccc(F)c(F)c2)[C@H](CC)C[NH2+]1
",1.4701,0.906493891597,4.031928222457804
"COC(=O)[C@@H](C)Nc1ncnc2onc(C)c12
",0.8996200000000001,0.803424209006,3.0114570504685894
"Cc1nnc(SCCCn2cc([C@H]3CCOC3)nn2)s1
",2.12432,0.6035246379770001,3.3550274712651635
"COc1ccc(CC[C@H](C)NC(=O)c2ncccc2C(F)(F)F)cc1
",3.8601,0.8314683154279999,2.5607790562598804
"Cc1noc(C)c1C(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1ccncc1
",3.1867400000000004,0.663741775043,3.2074631143918038
"CC(C)c1[nH+]ccn1CCC(=O)N[C@H](C)c1c(F)cccc1Cl
",3.4856,0.841761856399,3.785697788948136
"CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",4.1628,0.694851671471,2.23308681296208
"Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)c(C)s1
",2.97916,0.575540377248,2.677522406731601
"C[NH+](C)C1(CNC(=O)CSc2nc3ccccc3o2)CCOCC1
",0.7298,0.764869105534,3.3610000280702863
"COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1
",4.64842,0.390863012912,2.3039509556171467
"C[C@]1(c2ccccc2)CCCN(C(=O)C(=O)Nc2cccc(C#N)c2)C1
",3.07708,0.8383996331620001,2.8227327682832275
"CCOC(=O)[C@](N)(CC)C(F)(F)F
",1.2193,0.703434253814,3.2766418593897235
"N#CCc1ccc(NC(=O)C(=O)NCc2ccc(C#N)cc2)cc1
",1.87926,0.84467153216,2.054090722542055
"Cc1cc(Br)ccc1OCCCN1CC[NH2+]CC1
",1.40542,0.841457047904,3.1528535916723865
"NC(=O)c1ccc(C(=O)N(Cc2ccccc2)C[C@@H](O)c2ccco2)cc1
",2.7545,0.669912176043,2.5606574043857524
"O=C(N[C@@H](COc1ccccc1F)c1ccccc1)[C@H]1CCCS1
",3.9576,0.831670711312,2.9836954204150463
"CCn1cc(S(=O)(=O)[N-]c2ccc(F)c(C(=O)NC)c2)cn1
",1.7958,0.912838669922,3.395151049494449
"N#C[C@H]1C(=O)NC(=S)[C@@H](C(N)=O)C12CCCCC2
",0.6353800000000001,0.692214983679,4.473036152582766
"Cc1cc(NCC2(C(N)=O)CCOCC2)ccc1[N+](=O)[O-]
",1.59722,0.638541664823,2.624270145631108
"CN(C)S(=O)(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
",2.0634,0.947685118187,2.4984052892718047
"COc1ccc([C@H]2CCc3nc(C(=O)N4CCN(c5ccccc5F)CC4)cn3C2)c(OC)c1
",3.7318,0.559513112105,2.9959692496846038
"COCCCCOc1c(C)nn(C)c1C
",1.84234,0.679540979353,2.1975334940384386
"CCC[C@H](C)N1C[C@@H](C(=O)Nc2cccc(-n3nnnc3C)c2)CC1=O
",1.94632,0.8585893332469999,3.130261658801529
"O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)NCC(F)(F)F
",-1.4227,0.739333492578,4.81585219964413
"COc1ccc([C@@H](C)[NH2+][C@@H](C)C2CCC2)cc1Cn1cccn1
",2.753,0.8491914819480001,3.8106612735915912
"COc1cc(C=O)cc(Cl)c1OS(=O)(=O)c1c(F)cccc1F
",3.207,0.594027682219,2.444049202254231
"N#C[C@@H](C(=O)NC1CCCCC1)C(=O)C1CCN(c2nc3ccccc3o2)CC1
",3.20198,0.770304763284,3.0774778825504745
"N#Cc1cccc(Cn2c(=O)oc3ccccc32)c1
",2.51448,0.700776475732,2.0016716008671764
"O=S(=O)(CCC1CC1)N1CCCc2ccccc2C1
",2.5647,0.847363198603,2.1687771486527225
"CCOc1ncnc(N(CCO)Cc2ccccc2)c1N
",1.4564,0.810094008095,2.3174028512014004
"COc1ccc(S(=O)(=O)Nc2ccccc2N)cc1
",2.0782,0.842493427464,1.6390077243663177
"C[C@H]1CN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)C[C@@H](C)O1
",3.3391,0.7253949088060001,3.040396149844732
"CC[NH2+][C@H](COCC)c1ccc(Br)cc1
",2.11,0.8469788817849999,3.750580145767232
"COCC(=O)N1CCC[NH+](Cc2cnn3c(C)cc(C)nc23)CC1
",-0.39026,0.8589160844050001,4.088910083054174
"CC[C@@H](c1ccccc1)[S@](=O)Cc1cccc(F)c1
",4.2257,0.766637531256,3.0490886295466133
"COC(=O)[C@H]1CCN(C(=O)CCCCCl)C1
",1.4169999999999998,0.423729200541,2.5416141336802784
"CC(C)[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)CCC(C)(C)C
",2.8749,0.8420999859999999,3.3524618612328214
"CC[C@]1(C)Cc2ccccc2-c2c1c(=O)n(-c1ccc(C)cc1)c1nncn21
",4.07942,0.514404341601,3.2264321540435588
"COc1cc(N[C@H]2C=C[C@@H](C(=O)[O-])C2)c([N+](=O)[O-])cc1F
",0.8490000000000001,0.497990975724,3.935220418465062
"COC[C@@H](C(C)C)n1c([C@H](C)Cl)nc2ccc(C)cc21
",4.48802,0.7268100998010001,3.2781195839776363
"C[NH2+][C@H]1CC[C@@H]([C@@H]2CCO[C@]3(CCOC3)C2)C1
",0.934,0.790781536747,5.519505351071325
"N#Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c1
",3.38078,0.767981137483,2.009427939473346
"CCN1C(=O)c2ccc(C(=O)N3C[C@H](C)CC[C@H]3C)cc2S1(=O)=O
",2.1116,0.821849732237,3.3022307543119176
"C/C(=N/C(C)C)C(F)(F)F
",2.418,0.512818836934,3.1245885974447445
"CCNC(=O)NCCS(=O)(=O)N1CCN(c2ncccn2)CC1
",-0.7525,0.7359223802860001,2.3205748025596336
"NC(=O)c1ccc(NCc2ccnc(OCC(F)F)c2)nn1
",1.2265,0.806584810499,2.66696157058626
"Cc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1[N+](=O)[O-]
",4.7299,0.334660150277,2.180699058097952
"CCn1nc(C)c(CN2CCc3[nH]c[nH+]c3[C@@H]2c2ccccc2Cl)c1C
",3.46314,0.747676618981,3.822529857680317
"O=C(Cc1cccs1)NCCCCN1C(=O)c2ccccc2C1=O
",2.4832,0.6203106608160001,2.0238548775686134
"Cc1cc(F)cc(CN2C[C@@H](C[NH+]3CCC(CO)CC3)[C@@H](CO)C2)c1
",0.46162,0.712480734412,4.371868748128677
"COCC[NH+](C)[C@H](C)[C@@H](C)C(=O)[O-]
",-2.0780000000000003,0.553971291355,5.497522814924467
"C[n+]1ccc([C@@]2(C)NC(=O)NC2=O)cc1
",-0.4343,0.501739269218,3.4764057957270285
"CC(C)[NH2+][C@@]1(CO)CCC[C@H]1CCO[C@@H]1CCOC1
",0.685,0.729284292182,4.759449957158107
"Cn1c(Cl)cnc1CSc1nnc(C(C)(C)C)n1N
",1.9686,0.6964726694069999,2.894367495560717
"N#Cc1ccc2nc(NC[C@H](O)C3CCCC3)ccc2c1
",3.06948,0.892592052109,2.8331497178332423
"COCC[C@H](C)C(=O)Nc1c[nH]cc(Br)c1=O
",1.7485,0.876814103256,3.305345572492356
"C[C@H](Cc1c(F)cccc1F)NC(=O)CSc1nncn1C1CC1
",2.7307,0.774758025125,2.9002800769759656
"O=C1S[C@H](Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
",5.3578,0.6370401184560001,2.9617746136674583
"CSc1nc(C)c(CC(=O)Nc2c(C(C)C)cccc2C(C)C)s1
",5.60142,0.663188480171,2.4882434548775905
"C[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NC1CCCC1
",3.4136,0.489019410119,2.7331228785245716
"COc1ccccc1CNC(=O)[C@H](C)[S@@](=O)Cc1ccon1
",1.6368,0.844935193045,3.3477996850616245
"CSC(=S)N/N=C\c1ccc(N(C)C)cc1
",2.324,0.5088280985279999,2.4624292445791003
"CO[C@@H]1CC[C@@H]2OCCN(CC[NH+](C)C)[C@H]2C1
",-0.6008,0.7438037295640001,4.743498685217735
"CC[C@H]1CCc2sc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2C1
",3.2403,0.803538850323,3.8061990424944794
"CC[C@](C)([NH2+]Cc1ncn(-c2ccccc2)n1)c1nccs1
",2.1126,0.760859218272,3.9062040723368847
"COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O
",-0.9083,0.7596587344069999,3.2579931228497654
"CCS(=O)(=O)NC1CC[NH+](Cc2cccc(C)c2)CC1
",0.48162,0.847520907352,3.610734751435393
"Cc1cc(=O)n2nc(NCCCN3C[C@@H](C)O[C@H](C)C3)sc2n1
",1.3706200000000002,0.8400265343100001,3.3659632854259103
"COC(=O)N1CCC[C@@H](NC(=O)N(C)C(C)C)C1
",1.267,0.819386735523,2.7735704199881965
"COc1nn(C)cc1C(=O)N(Cc1ccccn1)c1nc2cc(C)cc(C)c2s1
",3.89724,0.4852251499750001,2.6706771166431764
"O[C@@H](Cc1c(F)cccc1F)c1ccc(F)c(F)c1F
",3.6582,0.656816268569,2.7077445073364377
"CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1
",3.2105,0.703979942585,1.960974912886972
"COc1ccccc1C1=[N+](c2ccccc2)CN(c2ccccc2)C1
",4.3062,0.635615227704,2.535329614555021
"CCCCCn1c(=O)c2c(nc3n2C[C@@H](O)CN3c2ccc(OCC)cc2)n(C)c1=O
",1.9982,0.582800533106,3.033616323593374
"Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1N
",3.05742,0.490783894858,3.1135873914498617
"COc1cc(OC)c(NC(=O)c2cccc(SCC#N)c2)cc1F
",3.71088,0.784828855653,2.224110186309192
"CCc1ccc(C(=O)NCCCn2cc[nH+]c2)o1
",1.2777,0.791699339398,3.4189021123824475
"CCc1ccc(CC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1
",3.14212,0.902869479028,1.819405707039769
"COc1cccc(OCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1
",2.5715,0.620762128398,2.0623699080624167
"O=C(NCCNC(=O)c1cccnc1)NC(C1CC1)C1CC1
",1.2992,0.6714336168080001,2.2987432083033834
"Cc1ccc([S@@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C
",3.42044,0.8204862404880001,3.372004677280997
"CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCC(N)=O)CO2
",-0.4228,0.789358168293,2.9407794252052337
"Cc1cccc(CC(=O)NC2(CC(=O)[O-])CCC2)c1
",0.71642,0.862271003622,2.6374616654180087
"CCOc1ccccc1NS(=O)(=O)c1ccc(CC(C)C)cc1
",4.0846,0.799393104154,1.7613460229738358
"COc1ccc(OC)c(/C=N/n2c([O-])nc3c([nH]c4ccc(OC)cc43)c2=O)c1
",1.8594,0.521234835472,2.8483131391572467
"CCNC(=O)CCCC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",1.7859,0.643382741765,2.199788811435372
"Cc1cc(C)c(NC(=O)CCCNC(=O)c2cccs2)c(Cl)c1
",4.16704,0.7382467678710001,2.0563426575892176
"CN(CC1CCCC1)C(=O)C(=O)Nc1ccc2c3c(cccc13)CC2
",3.5255,0.8517370333840001,2.4244916207920277
"C[NH+](Cc1cccc(C#N)c1)Cc1csc(-c2ccco2)n1
",2.48968,0.786744256962,3.7776403704138084
"CC[C@@H](CO)[NH+]1CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1
",0.6872,0.741798853699,4.284732530427771
"CCCC(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1
",2.3657,0.8070454856649999,3.299568235816784
"CCOC(=O)C1CC[N+](=c2c(O)c(O)/c2=N\Cc2ccc(OC)cc2)CC1
",0.8282,0.607903195673,3.1791065286396405
"CCCCc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O
",3.72024,0.74149368872,2.3278064341098315
"COc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4s3)c2)c(OC)c1
",4.6278,0.513229870265,2.0975306215857397
"O=[N+]([O-])c1ccc2c([N+](=O)[O-])c([O-])ccc2c1
",1.7298,0.583389081703,2.8415060467234987
"C[C@H](NC(=O)N(CCC(F)(F)F)C1CCC1)c1nnc2ccccn12
",3.3068,0.879355206425,3.1181409291695785
"CCOC(=O)[C@H](C)Nc1ccccc1OC
",2.0587,0.779577768504,2.165023923890068
"CCOc1ccc(C(=O)NCCc2ccccc2)cc1Br
",3.8203,0.835319379801,1.6087313127398613
"CCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cc(-c4ccccn4)[nH]n3)C2)cc1
",3.3613,0.626069922823,2.7514806206756024
"O=C(CNC(=O)Cc1n[nH]c2c(Cl)cccc12)NCC1CCCCC1
",2.5715,0.735990380368,2.4374916207920267
"CC(=O)N[C@@H](CC(=O)NC1CC1)c1c(F)cccc1F
",1.8107,0.8710610450700002,2.680326558618489
"Cc1cc(C)n2cc(CN3CC[C@H]([NH3+])[C@H](C)C3)nc2n1
",0.7984399999999999,0.895219924272,3.9879383568714095
"Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)n[nH]2)s1
",2.18942,0.623612331443,4.19454247941136
"Cc1nnc(CO/N=C(/N)Cc2ccccc2)n1C1CC1
",1.95292,0.502471796687,2.51692362043217
"CNC(=O)c1cc2c(s1)CCN(C(=O)[C@@H]1CCCN(C(N)=O)C1)C2
",0.7831,0.838615809039,2.966925541958746
"Cc1cccc(NC(=O)CCN[C@H](C(=O)N(C)C)c2ccccc2)c1C
",3.05114,0.7949468487029999,2.5020344834599424
"FC(F)(F)c1ccc(SCc2ccc(Cl)nc2)nc1
",4.4411,0.592378512178,2.306332252668204
"CC(C)Nc1ncccc1C(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1
",0.2316,0.838963703837,3.753641757262319
"CC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CCC[C@@H]1c1cccs1
",1.7844,0.7994056183499999,4.17745737801536
"Cc1cc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)cc1C
",3.05784,0.652599021425,2.422289198601259
"COc1cc(-c2onc(C)c2C(=O)N(C)Cc2ccccc2)cc(OC)c1OC
",3.94802,0.581573878434,2.283801673657976
"CC[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O
",0.9306,0.6678404474440001,3.857624614804129
"C[C@@H](Cc1cccs1)N(C)C(=O)CC#N
",2.05118,0.785836257118,3.1389986662711182
"COc1cc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)ccc1NC(C)=O
",1.2362,0.693805169043,2.8149540397200994
"COc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)[nH]n2)c(OC)c1
",3.3634,0.637311748814,2.1526864151592555
"CCOC(=O)N1CCC([NH2+]C[C@@H](OC)c2ccc(F)cc2)CC1
",1.6975,0.872886128995,3.5710795302837246
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
",1.69362,0.689669625114,2.4451276865843456
"CCOC(=O)Cc1nc(COc2ccc3ccccc3c2)n[nH]1
",2.6425,0.7057040330200001,2.275029095591515
"CCOC[C@H]1CCCN(C(=O)c2csc(COC)n2)C1
",2.1782,0.8100729298980001,2.8377265586184883
"O=C(c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2)c1)N1CCCC1
",3.3437,0.764954244823,1.8903680981076647
"CCNC(=O)NC1CCC(OC(=O)Cc2c(C)[nH]c3ccccc23)CC1
",3.19232,0.708159581042,2.377135102769273
"CC1=C(C(=O)O[C@@H](C)[C@@H]2CCCO2)CCCO1
",2.1815,0.711427289132,3.7651652422216273
"CCC(=O)Nc1cccc(C(=O)Nc2nnc(S[C@@H](C)CC)s2)c1
",4.0295,0.551706943729,2.618539778468504
"O=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
",2.8415,0.746707415595,3.1892708582721294
"CC[C@H](CO)NC(=O)NCCCc1nc2ccccc2s1
",2.299,0.688307267291,2.6519005375053752
"COc1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1
",2.18502,0.922204180326,1.9351612802444007
"O=C(c1cc(Cl)ccc1-n1cnnn1)N1CC[C@H](Nc2ccccc2)C1
",2.6423,0.7631047139280001,2.685858268885044
"O=C(Cc1ccsc1)NCc1ccc(CN2CCOCC2)cc1
",2.4392,0.884210175869,1.988765791073384
"CC[NH+]1CCC([C@H](C)Nc2ccc(C)cc2F)CC1
",2.24932,0.8553827136100001,4.0324509984787085
"CC[C@@H](c1ccc(F)cc1F)[NH+]1CCN(Cc2ccc(O)cc2O)CC1
",2.2278,0.76554467842,3.8969353001090465
"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1
",1.49244,0.6829586051090001,3.736517560568042
"N#Cc1ccc(N2CCC[C@@H](O)C2)nc1
",0.91438,0.7478098550460001,2.6700651700452784
"[O-]/C(C[C@@H](O)c1ccccc1)=N\c1nc(C(F)(F)F)n[nH]1
",1.3375,0.66449592011,3.733634489760015
"NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)CCC2)c1ccccc1
",1.8969,0.8565101751950001,2.430184704340816
"Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)N3CCc4ccccc43)n[nH]2)s1
",3.58122,0.683838873603,2.96618967211802
"O=c1[nH]c2ccccc2n1CC[NH2+]C1Cc2ccccc2C1
",1.0604,0.752667981522,3.1287815820388283
"O=C(Nc1cc(F)cc(Cl)c1)N[C@H](CO)c1ccc(Cl)cc1
",3.9876,0.758662315228,2.480902594562611
"C=CCN(Cc1ncc(-c2cccs2)o1)S(=O)(=O)C(C)(C)C
",3.5194,0.73750217044,2.9278041264175254
"COc1ccccc1CNC(=O)C(=O)Nc1ccc(-c2csc(C)n2)cc1
",3.38202,0.651248760854,1.9952414463535053
"Cc1ccccc1/N=C/c1c(C)nn(-c2ccccc2)c1Cl
",4.89314,0.6059530946980001,2.19620028026368
"O=C1SC(N2CC[NH+](Cc3ccccc3)CC2)=N/C1=C/c1ccccc1
",2.0576,0.851227434365,3.4266616572958286
"C[C@@H](CC(N)=O)[NH2+]Cc1ccc(O)c(Br)c1
",0.482,0.7516005891040001,3.928470150918853
"Cc1cccc(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)c1
",2.29522,0.7917495126880001,2.16515562577732
"C[C@@H](CNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]n2C)N(C)c1ccccc1
",2.3937,0.689185586743,3.1396561777122
"Cc1csc2nc3n(c(=O)c12)CCN(C(=O)CCn1nccc1C)CC3
",1.7463400000000002,0.708355583478,2.7620151443493164
"CCc1noc([C@@H](C)SCc2cc(Cl)cc3c2OCOC3)n1
",4.1463,0.783323401952,3.3987143401940285
"CCN(CC1CC1)C(=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
",4.0195,0.746651964306,1.9222018727691927
"CCN1CC2(CCN(C(=O)C[NH+]3C[C@@H]4CC[C@H]3C4)CC2)OC1=O
",-0.1131,0.8130852889110001,5.956604988770323
"CCCN1C(=O)N[C@@H](CCSC)C1=O
",1.0699,0.708716654022,2.9802366930487434
"COc1cccc(C[NH3+])c1O[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.1717,0.895568969735,3.782227161449846
"CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCCc1ccccn1)C2=O
",1.8863,0.722659644445,3.0440322989972812
"Cc1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)c(OCC[NH+](C)C)c1
",2.17062,0.869639158713,3.810733562273187
"CCCC[C@@H]1CCC[C@H]1[NH2+][C@@H]1CCCN(c2cccnn2)C1
",2.3677,0.878019883293,4.376835534528433
"O=C(C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.8147,0.424557935216,2.6361588320200973
"O=C(CCCNC(=O)c1cccs1)Nc1ccccc1F
",3.0359,0.796988708415,1.7935959281244784
"c1cncc(Cc2nnc3n2CCN(c2nccc(C4CCCC4)n2)CC3)c1
",2.7742,0.694115341338,2.690136665541784
"C[C@@H]1CN(C(=O)/C=C/C2CC2)CC[C@@H]1NC(=O)OC(C)(C)C
",2.7143,0.811751421572,3.3123629562901225
"CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1Cl
",1.8519,0.757478115394,2.790154056727559
"COC(=O)[C@H](NC(=O)c1ccc(F)cc1C)c1ccc(Cl)c(F)c1
",3.57072,0.834032788436,2.5435226204715065
"COc1ccc(SCCC(=O)Oc2ccc3ccc(=O)oc3c2)cc1
",3.8894,0.279472341482,2.1813743130997203
"COc1ccc(C(=O)CSc2nc3ccccc3nc2-c2ccccc2)cc1OC
",5.289,0.290758285981,2.0928692582023807
"Cc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2O)c(C)c1
",3.42668,0.83623849331,2.063498016036565
"O=Cc1ccc(OC[C@H]2CCOC2)cn1
",1.3094,0.706165486313,2.9929127631498496
"Cc1cc([C@H]2C(C#N)=C(N)SC(=N)[C@H]2C#N)c(C)s1
",3.00627,0.8208498834000001,4.186579730602421
"C[NH+](C)CCOc1cnnc(Cl)c1Cl
",0.3067,0.837514513211,4.237866820509952
"C[C@H](CNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1)c1ccc(F)cc1
",2.783,0.851927788625,3.4315409054362918
"O=C(NC[C@H](O)C1CCOCC1)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.3435,0.6846894040539999,3.5753539006707857
"CN1CCO[C@@H]2CN(C(=O)c3c(O)cccc3O)C[C@@H]21
",0.2528,0.7888619160279999,3.440763082146135
"O=C(Nc1nc2c(s1)CCCC2)c1cc(C2CC2)nn1-c1ccccc1
",4.3373,0.717844114303,2.3924422425000973
"C[C@@H](C[NH+]1CCCCC1)NC(=O)OCCO
",-0.8378,0.6053217918029999,4.458451546267692
"O=C(NCc1ccc(Cl)nc1)N1CCC[C@@H]1C1CCCC1
",3.5992,0.8454696262170001,2.681981495891252
"COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)C(C)C
",3.0095,0.70167286549,2.131605082330489
"COc1ccc(C(C)(C)C)cc1NC(=O)c1n[nH]cc1[N+](=O)[O-]
",2.8763,0.6597979003209999,2.5758869193758187
"C[C@H]1CCCC[C@@H]1CNC(=O)N1CCN(Cc2ccon2)CC1
",2.3281,0.925924572824,3.2043524402435386
"Cc1c([N+](=O)[O-])cc(C([O-])(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-]
",2.49162,0.473458953182,3.2004183154839545
"CCc1ccc(OCCCCC(=O)NN)c(Cl)c1
",2.4414,0.34606507409000004,1.931356656761146
"CS(=O)(=O)CCNC(=O)c1cnn(Cc2ccccc2Cl)c1
",1.3592,0.869119462782,2.153513016707564
"CC(C)(C)c1ncc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cn1
",3.4103,0.764322051811,2.2898863914657674
"O=C(NCc1nnc2n1CCC2)C1c2ccccc2Oc2ccccc21
",2.7783,0.787049603791,2.4576754435096153
"CCNc1nccc(-c2sccc2C)n1
",2.94532,0.854156753017,2.3945560168361157
"CCC(CC)[C@@H]1CCN(C(=O)CCSc2nc(C)n[nH]2)C1
",2.88002,0.780495150168,3.593970941677473
"C[C@H]1CC[C@@H](C)[NH+](Cc2nnnn2-c2ccc(OC(F)F)cc2)C1
",1.467,0.905828456214,4.362341887005206
"CCCc1nc(C)c(C(=O)Nc2ccnn2C2CC[NH+](CC)CC2)s1
",2.09252,0.83045391,3.665615266512504
"COC(=O)c1ccccc1OC(=O)c1ccsc1
",2.7539,0.6267172538710001,1.9534398603810548
"COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)nc(C)n3C2CCCC2)CC1
",4.50782,0.518396267099,2.3560566781739425
"O=C(/C=C/c1ccccc1)O[C@@H](c1cccc(F)c1)c1ccccn1
",4.5667,0.484830062391,2.6068952976123345
"CCn1cc[nH+]c1[C@H]1CCCN(C(=O)Cc2ccc(SC)cc2)C1
",2.9927,0.774405276127,3.63556263076222
"CC(C)c1ccc(N/N=C2/C(=O)NC(=O)N=C2[O-])cc1
",0.5865,0.800592711171,2.9697227883984314
"C[C@H](CCO)C[NH2+]CCC(C)(C)O
",-0.2707,0.500666152869,4.561679472511893
"Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCC(C)CC3)c(C)n(C)c2C)cc1
",3.30096,0.797256167236,2.3591852720567665
"SCCC[NH+]1CCC[C@@H]2CCCC[C@H]21
",1.5438,0.663214546379,5.251054832596521
"COc1cc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)cc(Br)c1O
",1.2379,0.8551117249850001,3.282255236278828
"CCOc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
",3.84052,0.648357763308,2.0507949118590703
"Cc1ccc(NC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1
",4.22032,0.837453153657,2.5190766913515295
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C1
",1.7433,0.860170672405,3.6077298328980447
"COc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)cc1I
",3.8262,0.416441344663,2.018685341423044
"Cc1cccc(N2CC[NH+]([C@@H]3CCC[C@@H]3C[NH3+])CC2)c1
",0.11052,0.828384918833,4.727011007496649
"O=C1CC2(CCCC2)C(=O)N1CN1CC[NH+](Cc2ccccc2)CC1
",0.6639,0.832769775907,3.957272747559647
"CCOC(=O)C(=Cc1ccc(I)o1)C(=O)OCC
",2.3938,0.26408605754000003,2.642430182663814
"Cc1csc(NC(=O)C[NH+](C)[C@@H](C)c2cc3ccccc3o2)n1
",2.4121200000000003,0.7552762701010001,3.893618906727686
"Cc1ccc([C@H]2COCCN2Cc2ccc(C)c([N+](=O)[O-])c2)o1
",3.37814,0.626333337289,2.9567640273251445
"CC(=O)c1cccc(NC(=O)[C@H](C)c2ccccc2)c1
",3.6314,0.8373830451909999,2.074325459717389
"O=C(C[NH+]1CCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)CC1)Nc1ccccc1Cl
",2.5905,0.6038355568,3.6428186594691416
"O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1
",1.834,0.922706032845,2.017917414824637
"C[C@@H]1CCCN(C(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)C1
",3.2089,0.821059884564,2.53493858948905
"COc1ccc(-c2nc(CN3CC[C@H]4CC[C@@H](C3)[NH+]4C)c(C)o2)c(OC)c1C
",2.22704,0.856288107837,5.019432989530941
"O=C(NCC[NH2+][C@H]1CCCc2ccc(Br)cc21)C1CC1
",1.9161,0.796667106268,3.6623621861488527
"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1
",2.8737,0.842463356585,1.7856314274250664
"C[C@H]([NH2+]C[C@@H](O)C1CCOCC1)c1c(F)cccc1N1CCOCC1
",1.0742,0.814170149879,3.9315172042500217
"C[C@@H]([NH2+]CC(C)(C)NS(C)(=O)=O)c1nc2c(s1)CCCC2
",0.9741,0.82677770611,4.085317541553957
"CCc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3CC)cc1
",4.9329,0.518487889076,2.0061562626113805
"NC(=O)c1ccc(OCC(=O)c2ccc(Br)s2)cc1
",2.8712,0.844664279038,1.9717490886623992
"C[NH+](C)Cc1ccc(CNC(=O)[C@@H]2COc3ccccc3C2)cc1
",1.1986,0.878033611902,3.2568843698926555
"COc1ccccc1/C=C/C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
",3.613,0.346398992448,2.4733808408150106
"CCc1[nH+]cnc(N2CCCC[C@H]2C(=O)[O-])c1C
",-0.12468,0.771656701873,4.573241573834349
"CCC[NH2+][C@@H]1CCN(c2ccc(OC(C)C)cc2)C1
",2.0259,0.854747108023,3.595272527264388
"O=C(NCCc1cc(F)cc2c1OCOC2)c1cccc2[nH]ccc12
",3.1460000000000004,0.75638595409,2.4860906460818057
"CCc1ccc([C@@H](O)CN2C[C@H](CC)CC2=O)cc1
",2.5409,0.882981680996,2.9621494906980423
"CC(C)C[NH+]1CCN([C@H](C)C(=O)NCCc2ccc3c(c2)OCCO3)CC1
",0.3615,0.737772729581,3.736406255534604
"CCc1nn(C)cc1C(=O)OC[C@H]1CC1(Cl)Cl
",2.3331,0.627173891242,3.3488465758368378
"CC(=O)CCC(C)(C)C(=O)Nc1cncc2ccccc12
",3.5687,0.890559480049,2.3834091376735493
"COc1ccc2c(c1)=[NH+][C@H](C(=O)N/N=C/c1ccc(O)cc1O)C=2
",-1.8804,0.413959172832,3.9092480921039465
"CC(C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1
",3.6478,0.5273733193869999,2.5434633356175063
"COCCSCCC(=O)Nc1nc2ccc(N)cc2s1
",2.5867,0.605352186409,2.329414580816538
"Cc1cc(F)cc(NS(=O)(=O)c2cc(N)cc(F)c2C)c1
",2.96464,0.8476876705099999,2.283538125926676
"N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccccc1
",5.05388,0.270457387002,2.2947321795214752
"C[C@H](N[C@H](C)c1ccccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",3.5513,0.593377788405,2.9137618730599275
"Cc1ccc(C)c(-c2ccc(SCc3ccncc3)nn2)c1
",4.4477400000000005,0.638796922155,2.1995829725713723
"COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=S)N=C2[O-])c2ccccc21
",2.0169,0.319213811356,2.898487823192246
"C[C@H]1OCC[C@H]1NC(=O)C(=O)Nc1cccc(CC[NH+]2CCCC2)c1
",0.1399,0.681709872824,4.299205665788483
"COC[C@@H](C)Nc1ncnc(Nc2cccc(C)n2)c1N
",1.95262,0.751103431232,2.8995839794871205
"CCc1nc(CC)n([C@H]2CC[C@@](CO)([NH2+]C(C)C)C2)n1
",0.8308,0.824347896339,4.663056273954327
"COc1ccc(C(=O)Oc2cccc3ccc(C)nc23)cc1
",3.77102,0.528437434896,1.8012046758680746
"Cc1[nH]c(SCC(=O)NCC(=O)N(C)C)nc1Cc1ccccc1
",1.60542,0.753304818441,2.2987306225893285
"CC[C@@H](CC#N)n1c(C)nc2ccccc21
",3.2095,0.773260631854,2.8596361616523063
"COC[C@H](NC(=O)C[C@H](C)c1ccccc1F)c1ccc(F)c(F)c1
",4.1014,0.784910780697,2.9688813346848035
"c1cnc(Oc2ccc(C3SCCS3)cc2)nc1
",3.7475,0.8280593947849999,2.4971102977867865
"C[C@@H]1CCCN1c1ccc(C[NH3+])cc1C(F)(F)F
",2.436,0.868366371229,3.382882076189139
"CC(=O)N1CCC[C@H](Cc2cccc(Nc3ccccn3)n2)C1
",3.0212,0.932633710659,2.774883716453468
"COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c1OC
",2.99502,0.431998231538,2.4970748576052024
"O=C(N[C@@H]1CC[NH+]2CCCC[C@H]12)C(c1ccccc1)c1ccccc1
",2.1444,0.884999894382,4.078274633732615
"CCNC(=O)N1CC[C@@H]([NH3+])[C@H](C)C1
",-0.3318,0.5991435335249999,3.9729219268734135
"COc1ccc([C@H]2CCCN2C(=O)c2cc(Cl)c[nH]2)cc1
",3.654,0.915438449897,2.589433614428451
"Cc1ccc(OCC(=O)NCc2ccco2)cc1C
",2.59164,0.895193514137,1.7923463794219536
"C[C@H]1CC[C@](O)(Cc2nc(-c3ccccc3)cs2)C[C@@H]1C
",4.5398,0.862942990938,3.4324636084247326
"CC[C@@H](NCc1ccc(Br)c(C)c1)C(=O)N1CCOCC1
",2.4845200000000003,0.881686778547,2.667595192003418
"CCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2
",3.7754,0.6971584295190001,3.227931190435899
"Cc1nc(C)c(C(=O)N2CCC[C@H](NC(=O)c3scnc3C)CC2)o1
",2.48106,0.905302056215,3.058113867535562
"O=C(Nc1nc(-c2ccccn2)cs1)c1ccc2c(c1)CCCC2
",4.3362,0.742256019479,2.084802684813422
"Cc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1S(=O)(=O)N(C)C
",3.18902,0.8100239254889999,1.9060978927474164
"CC(C)[C@H](C[C@H]1Cc2ccccc21)C(=O)[O-]
",1.7385,0.776205709768,3.520673009855277
"N#C[C@@H]1C2=C(CCC2)S[C@H]1/N=C/[C@@H]1C=NN=C1c1ccccc1
",3.812780000000001,0.770608298857,4.764351118432461
"CN(C(=O)c1c(O)cc(F)cc1F)C1CCN(c2cccc(F)c2)CC1
",3.5505,0.8843325154880001,2.4132487202328914
"COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2ccoc2C)cc1OC
",3.44152,0.557485667703,3.123255499374764
"COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
",4.3203,0.453930950836,2.2650532139678425
"COc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1
",3.4795199999999995,0.6098269200249999,2.5440009758546602
"C[C@@H]1CCN(C(=O)C[C@@H](C)n2cccc2)C[C@H]1O
",1.6685,0.893915188858,3.6079791062921696
"CC[C@](C)(O)CNS(=O)(=O)c1cc(N)c(Cl)cc1C
",1.66992,0.727424335171,2.9298631604407355
"CCOc1ccccc1C(=O)Nc1nn(Cc2ccccc2F)cc1Br
",4.484,0.61438411865,2.084382504016673
"Cc1ccc(-c2noc(CN3CCN(C(=O)Cc4ccccc4Cl)CC3)n2)cc1
",3.58532,0.626965037069,2.0798951413014444
"Cc1c(OC(=O)c2csc(-c3ncccn3)n2)cccc1[N+](=O)[O-]
",3.03592,0.306689841256,2.4556027134922798
"CCOc1ccccc1CCC(=O)NN1C(=O)NC2(CCCCC2)C1=O
",2.3038,0.764358302049,2.7905516872021465
"C[C@@H]1C[C@H]1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.5721,0.778429172992,4.157511745110299
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)[C@@H]2C(C)C)cc1
",3.90562,0.816634561532,2.6423751126234425
"CCC(=O)N1CC[C@H](C(=O)N(C)c2cccc3ncccc23)C1
",2.4561,0.874283079138,2.6879824888636072
"O=C(CCc1cnn(-c2ccccc2)c1)Nc1cc(F)c(F)c(F)c1
",3.8609,0.691176126248,2.1199320595785918
"Fc1cccc(COCC[C@H]2CCC[NH2+]C2)c1
",1.7058,0.782512080632,3.6932170373753
"O=C([O-])c1[nH]ncc1C[NH+]1CCC[C@H](C(=O)c2ccc3ccccc3c2)C1
",0.6042,0.662085329897,4.3478062790238265
"O=C(Cc1ccc(F)cc1)N1CCC([C@H]2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1
",4.3508,0.6241773394210001,2.8934602982651274
"Fc1ccc(C[NH2+]Cc2ccc(F)cc2F)cc1
",2.3675,0.860628984644,2.8929013988425947
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1
",-0.49416,0.678055176741,3.05386233096602
"N#Cc1c2c(c(NCC[NH+]3CCOCC3)n3c1nc1ccccc13)CCCC2
",1.56498,0.7319700807870001,3.698765839379993
"CCN1C(=O)[C@H](NC(=O)C(=O)NC[C@@H](C)O)c2cc(Br)ccc21
",0.4699,0.671219780256,3.2666339668536644
"Cc1noc(C)c1[C@@H](C)NC(=O)NCCc1cc(F)ccc1F
",3.17254,0.875252719354,2.8549944922448396
"O=C(N[C@H]1CCCSC1)C1(c2ccc(F)cc2F)CCOCC1
",3.0248,0.908375356622,3.2210799068302567
"O=C(N/N=C/c1cccc(Br)c1)c1c[nH][nH]c1=O
",1.2294,0.594809078991,2.604654340019064
"CC1CCN(C(=O)CNc2cccc(OCc3cccc(C#N)c3)c2)CC1
",3.80768,0.821642555921,2.13424548846524
"O=C(CCC(=O)N1CCC(C(=O)N2CCCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
",4.4487,0.629696565498,2.075140532982457
"O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)C[C@H]1CC=CCC1
",5.7788,0.6464243818850001,2.8222094834599414
"Nc1ccc2c(c1)CN(C(=O)CC[C@H]1CCCO1)CC2
",2.1127,0.862267414084,2.707857593101247
"FC(F)(F)Oc1cccc(CNCc2nnc3n2CCCCC3)c1
",3.1929,0.894773837582,2.3684896601773104
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C)[C@H]1CCCC[C@@H]1C
",2.29304,0.920567882403,3.4253107661229314
"C[C@@H]1C[C@H](C(F)(F)F)n2ncc(-c3nc4c5ccccc5ncn4n3)c2N1
",3.4485,0.541596060967,3.8813723744668436
"O=C(NCC[NH+]1CCN(C(=O)COc2ccccc2)CC1)c1ccc2c(c1)OCO2
",-0.0488,0.686538962111,3.0698927390318964
"Cc1cccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Br)cc23)c1C
",4.83554,0.728048178007,4.026152972054112
"Cc1nc(C[NH+]2CCC(NC(N)=O)CC2)no1
",-1.40638,0.6394165720539999,4.1881646587636325
"N#CC1(NC(=O)COc2ccc(-c3nnco3)cc2)CCCCCC1
",2.84818,0.8338678676919999,2.50598737948539
"CC(=O)NCc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1
",2.2325,0.791108157253,2.490572803990018
"CCOc1ccc(-c2cc(O)cc(C(F)(F)F)c2)c(C)c1
",4.78512,0.84360991124,2.0712436204321687
"CC(C)N(C[C@H]1CCCCO1)C(=O)CCSc1ccc(C#N)cc1
",3.84658,0.6816531147139999,2.8736005807917286
"CC(C)(C)OC(=O)c1ccc(C(=O)NC2CC=CC2)cc1
",3.0903,0.677807367098,2.178810729185484
"CC(=O)NCCc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
",4.2801,0.591367419677,2.0202987202328906
"CCOC(=O)CNC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C
",2.54126,0.787342902661,2.143416453567946
"COc1ccc2c(c1)[C@@H](NCC(=O)NC(C)C)CC2
",1.7967,0.8564511131020001,2.5526628997849503
"CC(C)(CCC#N)C[NH+](CCO)[C@@H]1CCCc2ccccc21
",2.27118,0.813120773319,4.4172944741435085
"CNC(=O)[C@H](NC(=O)CCc1ccc(C)o1)c1ccc(F)c(F)c1
",2.40232,0.851083821779,2.7550330777065803
"O=C(Nn1cnc2ccccc21)c1ccc(-c2cnco2)cc1
",3.0752,0.623458948206,2.3290452028380884
"Cc1c(Cl)c(-c2nnc(S)n2C2CC2)nn1C
",2.26402,0.8529126610500001,3.0358067156198203
"CCCC(=O)N1CCN(c2nc([C@@H](C)CC)nc3sc4c(c23)CCCC4)CC1
",4.5323,0.707238142965,3.0038015771204822
"COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc(C(F)(F)F)n[nH]3)C2)CC1
",2.8639,0.7911357723739999,2.987783872423853
"C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1
",3.9251,0.892301398846,2.4193328898347506
"CS[C@@H]1CCC[C@@H]1NC(=O)N(C)CCN1CCOCC1
",1.2441,0.8396521850130001,3.408727411238095
"N#Cc1csc(C(=O)Nc2cnn(C[C@H]3CCCO3)c2)c1
",2.24758,0.941190212721,3.084772920859725
"O=c1oc2ccccc2n1CN1CCO[C@@H](c2cccc(F)c2)C1
",2.7646,0.737510149082,2.8043226880961907
"Cc1noc(C)c1C(=O)N1CC[NH+](Cc2nnnn2-c2ccccc2)CC1
",-0.19196,0.708323611077,3.424398151187134
"O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc(Cl)c1
",2.9764,0.647066552995,1.8949199927540532
"Cc1nccn1-c1cncc(N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)n1
",2.34022,0.943378340436,4.61593693062284
"COc1cc(CC(=O)N2CCC[C@@H](n3cc[nH+]c3)C2)ccc1C
",2.02542,0.870961920565,3.5660358508862
"CCc1noc(CN(C)S(=O)(=O)c2cc(C(F)(F)F)ccc2C)n1
",2.77992,0.8116080648630001,2.4644823232207878
"CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CC1)C(=O)[O-]
",-0.3318,0.752185598162,3.405758004029128
"Cc1nc(C)n([C@@H]2CC[C@@]([NH3+])(CO)C2)n1
",-0.40706,0.7240064504160001,4.622456732280673
"N#CCCN(CCC(F)(F)F)C1CCCCCC1
",3.87728,0.68028232475,2.505113579838069
"COc1nnc(Cl)c2ccncc12
",1.6868,0.700522183398,2.590483409052485
"Cc1cccc(CS(=O)(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1
",2.54942,0.8004572267560001,2.7774600763267703
"CC[C@@H]1CC[C@@H]([NH+]2CCCN(C(=O)c3ccccc3F)CC2)C1
",2.1352,0.910285570544,4.237523537190174
"CN1CCO[C@H](c2nc3c(s2)[C@H](O)CC(C)(C)C3)C1
",2.152,0.8600738538070001,3.917385194616763
"CN(C)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3)s2)cc1
",4.0785,0.575277622611,2.020857797155968
"O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(c2cnc3ccccc3n2)C1
",3.816,0.724188171382,2.489324651063125
"CCCCOc1cccc(Cl)c1C[NH2+]C1CC1
",2.7447,0.7403751863770001,3.114689658763634
"O=C(N[C@@H]1CCSc2ccccc21)c1ccc(-n2cncn2)cc1
",3.2342,0.785031561257,2.69613435811631
"C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1-c1ccoc1C
",4.15182,0.481522073414,2.7305828722333314
"CCCN(C)C(=O)c1cc([N+](=O)[O-])ccc1I
",2.6814,0.475520505036,2.2497065818405564
"Cc1cc(Oc2ncccn2)ccc1NC(=O)N1CCC[C@H](C)CC1
",4.23122,0.871297894958,2.616260076326771
"COC(=O)CN(C(=O)c1ccccc1C)C1CCCC1
",2.55282,0.791770871256,1.975424861325504
"CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cccc(Br)c2)[C@H](C#N)C(=O)N3)CC1
",2.99248,0.7372581343719999,3.697711755189791
"Cc1cc(C(F)(F)F)nn1CC(=O)NN1C(=O)c2ccccc2C1=O
",1.53772,0.8574765230500001,2.455233136629131
"Cc1sc2nc(/C(=C\c3cc(Cl)c4c(c3)OCCO4)C(=O)N3CCCC3)[nH]c(=O)c2c1C
",4.18904,0.556097712527,2.900270280012167
"Cc1ccc([C@@H](NC(=O)N[C@H](C)Cc2c(C)nn(C)c2C)C2CC2)cc1
",3.72686,0.80671365699,3.097138442369109
"Cc1nn(CC(=O)NC2[C@@H](C)CCC[C@H]2C)c(C)c1[N+](=O)[O-]
",2.34904,0.683265679885,3.4749188080215614
"Cc1nn(C)cc1NC(=O)C[NH+]1CCC(=O)N(CC2CC2)[C@@H](C(C)C)C1
",0.21882,0.779208833752,4.4600758204839535
"Cn1c(-c2ccccc2)cnc1SCc1cccc(Cl)c1
",5.0328,0.602445257745,1.9801851084523463
"O=C(Nc1ccnn1Cc1cnn(-c2ccccc2)c1)[C@@H]1CCCS1
",2.9512,0.758728263549,3.0266046189463136
"CCc1ccsc1CNC(=O)CN1C(=O)c2ccccc2C1=O
",2.2229,0.8582472387160001,2.2792813114353727
"CN(Cc1cnn(C)c1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
",3.201,0.767117672758,2.3649337303222784
"Cc1ccc([C@@H](C)[NH2+]C[C@@]2(C)CCCO2)cc1
",2.18852,0.8513738556489999,4.075907549913935
"CC[C@@H](NCCc1nnc2ccccn12)c1cc(C)ccc1OC
",3.32972,0.711012521376,2.769808784608374
"COc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1
",3.1418,0.82096579094,2.440538696236274
"C[C@@H]1CC[C@@H](C)N(C(=O)Nc2ccc(N3CCCC3=O)c(F)c2)C1
",3.6048,0.876113535016,3.0055586744744183
"Cc1ccc(COc2ccc(Cl)cc2C#N)cc1
",4.0991,0.7982737474510001,1.7213728920552622
"O=C(NCCc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl
",3.8741,0.642363305682,1.945993218473012
"Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(C=O)CC1
",-0.22978,0.649191105672,3.251460223484462
"Cc1ccc2cccc(Oc3ncnc(Oc4ccc(C)c(C)c4)c3[N+](=O)[O-])c2n1
",5.44286,0.31356613871,2.4834962951816286
"CCc1ccc(CC/C([O-])=N/S(=O)(=O)c2ccccc2)cc1
",2.3293,0.607227216066,2.39881516860115
"Cc1nn(C)c(Oc2cccnc2)c1C[NH+]1CCC[C@@H](n2cccn2)C1
",1.53232,0.7627696753540001,4.402222684257687
"CCN(Cc1ccccc1Cl)C(=O)N[C@H]1CCN(CC(F)(F)F)C1
",3.5081,0.8488773435420001,2.776784126657628
"COc1nc2ccccc2cc1CN(C)Cc1csc([C@H](C)OC)n1
",4.0393,0.6154669856930001,3.055365141332187
"O=C(c1cncc(OC2CCCC2)c1)N1Cc2nn3nccnc3c2C1
",1.9967,0.72179398573,3.0396832357174066
"Cc1cccc(NS(=O)(=O)Cc2ccc(C(=O)[O-])cc2)n1
",0.6954199999999999,0.8914420317689999,2.532458209291585
"O=C(c1cc2ccccc2o1)N1CCS(=O)(=O)CC1
",1.3034,0.79781066567,2.271930994806569
"CCN1C[C@H](C(=O)N(Cc2cccs2)Cc2cccs2)CC1=O
",3.2068,0.7920715092649999,2.869475711026059
"C[C@H]1CC=CC[C@@H]1COCCOCCS
",2.5517,0.410695633911,3.6929328525302463
"O=C([O-])CCCC(=O)N1CCN(c2ncccn2)CC1
",-0.9546,0.7229210525319999,2.5378866455938667
"CCOc1ccc(NC(=O)CN2CC[NH+]([C@@H]3CC[C@H](CC)C3)CC2)cc1
",1.803,0.784964940178,3.8831949190755
"CCOc1cc(NC(C)=O)ccc1C(=O)NC[C@@H]1CN(C(C)=O)CCO1
",1.0208,0.797496790562,2.642878714229173
"Cn1cc(C(=O)NC[C@H]2CCCc3ccccc32)c(C(F)(F)F)n1
",3.2888,0.918215225927,2.90474184505863
"COc1ccc2c(c1)c(-c1nc(C)ncc1CNC(=O)Cn1cccnc1=O)cn2C
",1.82542,0.515817958614,2.7382629693366627
"CC[C@@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N1C(=O)c2ccccc2C1=O
",3.1819,0.7040741030709999,2.6321020341487458
"CCCc1noc([C@@H]2CCCCN2C(=O)Cn2nc(C)cc2C)n1
",2.58924,0.839230600967,2.9448288613347167
"COC(=O)/C(C#N)=C\c1cccc2c1OCCCO2
",1.92788,0.463572510879,2.5298515076270807
"CCc1ccc(OCC(=O)NNC(=O)c2ccc(C(C)C)cc2)cc1
",3.2124,0.781533257931,1.7812017856271911
"CCOC(=O)c1ccccc1N(C)C(=O)Cc1ccon1
",2.0568,0.790889825564,2.3910811693239555
"CCOc1cccc2cc(C(=O)Nc3sc4c(c3C(=O)NC(=O)OC)CCCCC4)oc12
",4.9104,0.505755442041,2.5452503307306795
"C[C@H](CNC(=O)N1CCC(OCc2ccc(F)cc2)CC1)[S@@](C)=O
",2.2833,0.8523144013249999,3.2505921991586897
"CC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1
",1.0393,0.7244728901790001,1.920852964453454
"CCn1c(CCC(=O)NCc2cccc(F)c2)nc2ccccc2c1=O
",2.8045,0.736389093832,2.000429905264076
"Cc1cc(=O)c(C(=O)/N=c2\[nH]c3ccccc3n2-c2ccccc2)nn1-c1ccccc1[N+](=O)[O-]
",3.46222,0.313511952355,2.8546276012508653
"COCc1nc(CNc2cc(C[S@](C)=O)ccc2Cl)cs1
",3.4335,0.818257123249,3.0742942793567423
"COC[C@@H](O)C[NH+]1CCC(NCc2cc3cc(F)ccc3o2)CC1
",0.7161,0.708752433672,4.08714992173212
"C[C@H](c1ccc(Cl)cc1)N1CCN(c2ccc3nnnn3n2)CC1
",2.0559,0.728348992957,2.8617960946895966
"CN(C(=O)NCCCS(=O)(=O)c1ccccc1)[C@@H]1CCc2ccccc21
",3.1793,0.780753734237,2.685603454353913
"O=C(NNC(=O)c1cccnc1O)c1cc2c(s1)CCCC2
",1.8023,0.7418295490369999,2.51938929125269
"CC(C)c1nnc(NC(=O)[C@H]2CCCCN2C(=O)c2ccccc2)s1
",3.2949,0.894159590818,2.5448847512996853
"CC[NH+]1CCOC(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
",0.6079,0.80329726624,4.0754435766516295
"CCn1c2ccccc2c2cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)ccc21
",5.6205,0.415521054182,2.2770264599827623
"C/C(=C\C(=O)c1cccnc1)Nc1ccc(Cl)cc1Br
",4.6961,0.61285581276,2.2851732129738562
"CCOCCCNC(=O)/C(C#N)=C\C1=Cc2ccccc2O[C@@H]1C
",2.84368,0.471627528211,3.1192109880315497
"Cc1ccc(OCC(=O)N(C)Cc2cnn(C)c2)c([N+](=O)[O-])c1
",1.67412,0.60161223526,2.258170542204603
"O=[N+]([O-])c1cnn(CCNCc2nc3c(s2)CCC3)c1
",1.5263,0.5003255884100001,2.7191269359749928
"C[NH+](C)C1CCN(CC[C@@H]2CCC[C@@]2(N)C#N)CC1
",0.00658,0.774094660164,4.863343975458563
"O=C(NC12CC3CC(CC(C3)C1)C2)c1csc(-c2cnccn2)n1
",3.2987,0.914605420175,3.7652298414130208
"Cc1ccccc1C(=O)NC1CCN(C(=O)CSCc2ccco2)CC1
",3.24222,0.8320462356020001,2.165732874079046
"O=C(NCc1nc[nH]n1)c1csc(C#CCO)c1
",0.14,0.704081312403,3.4711686804297837
"Cn1c(N)nc2c3cnccc3ccc21
",1.7037,0.602541948197,2.4875152297162604
"COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(SC)cc1
",2.226,0.474408732567,2.787880824662423
"Cc1ccccc1[C@@H]1CN(C(=O)NCCCn2cccn2)[C@H](C)CO1
",2.75322,0.8455741344040001,3.269663358096176
"CC[C@@H](C)c1ccccc1NC(=O)C1CC1
",3.5486,0.801148082404,2.1499284693446143
"CCC(C)(C)NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.5693,0.750996910217,2.226339104848277
"O=C(Cn1cnc2sccc2c1=O)Nc1nc(-c2ccccc2Cl)cs1
",3.8736,0.543587647087,2.296257797155969
"C[C@H]1CCC[C@H](C)N1C(=O)CCC(=O)N1[C@H](C)CCC[C@H]1C
",3.3456,0.787168482317,3.441983352366318
"O=C(Nc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)cc1)C1CC1
",4.8367,0.766061001305,2.301083265154672
"CC1=NO[C@@H]2NC(=O)C[C@H]([C@@H]3C=NN=C3c3ccc(C)cc3)[C@@H]12
",1.88422,0.911021323856,4.609480757998531
"CO[C@H]1CCCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C1
",3.2765,0.725501374359,2.537954728592311
"C[NH+](Cc1cccc(Br)c1O)C1CCS(=O)(=O)CC1
",0.7466,0.8610275903769999,4.184472724503047
"C[NH2+][C@@H](CC(C)C)C1([NH+](C)C)CCC(C)CC1
",0.6877,0.7202372784909999,5.064031191221454
"CCC[NH2+]Cc1cnn([C@@H]2CCOC3(CCCC3)C2)c1
",2.0208,0.841603394092,4.779882823801211
"CCN(CC)C(=O)N1CCC[C@H]1c1nc(-c2ccncc2)n[nH]1
",2.4654,0.939462317753,3.0055896970400457
"CC(C)c1n[nH]c(NC(=O)[C@H]2CCCN(c3ncccn3)C2)n1
",1.5732,0.896226161931,3.0675701166204643
"Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3c[n+](CC(N)=O)ccn23)cc1
",2.66272,0.445797043498,2.8092549877058115
"CC(=O)c1ccc(NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1C
",3.95662,0.608733093072,2.5772171642388577
"CC(=O)N(CCc1ccccc1)CC(=O)N[C@H]1CCOC2(CCCCC2)C1
",3.0757,0.824779051706,3.3625374291205263
"CC(C)(C)OC(=O)N1CCC[C@@H](COc2nsc3ccccc23)C1
",4.3222,0.7942095479729999,2.889069585316617
"CCCN1C(=O)C2(CCCCC2)N[C@@H]1c1cccc(OC)c1
",3.2385,0.913405550921,3.38963279572877
"CCOC(=O)/C(C#N)=C/c1ccc(OC)c(F)c1
",2.30438,0.467194534168,2.1158185657093416
"CCC(CC)[C@H]1CCCC[C@@H]([NH3+])C1
",2.6134,0.651119635569,4.274953795005281
"CN[C@]1(C#N)CCC[C@H]1CCn1cncn1
",0.95008,0.830364439805,4.088573557134087
"CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1cccs1
",2.2076,0.844202361351,2.1510874274725857
"N#CCc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(F)cc32)cc1
",3.24768,0.910572903341,2.7049116667645805
"COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1OC
",3.4689,0.437965019181,1.9432232894573505
"Cc1[nH]c2c(C(=O)NCc3ccccc3)c(C)sc2c1C
",4.08466,0.7235255374899999,2.34080320322226
"COc1ccc(OC)c([C@@H]2CCC[NH+]2Cn2nc(C)n(C3CC3)c2=S)c1
",2.45211,0.787761994092,4.314422670392677
"Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3C)n2)c1
",2.63274,0.7343358417139999,2.498898928133098
"O=S(=O)(c1cccc2ncccc12)N1CCCC[C@H]1CCO
",2.1604,0.940126740093,2.6542835709632584
"O=C(Cc1cccc(F)c1)NC[C@@H](O)COc1ccc2c(c1)OCO2
",1.653,0.803137819117,2.5294658455575387
"CCc1c(C)sc2nc(SCC(=O)NC)n(-c3ccc(C)c(C)c3)c(=O)c12
",3.77296,0.506578236998,2.445894776806835
"CCSC[C@@H](C)N(C)C(=O)[C@H]1Cc2ccccc2S1
",3.3034,0.8165766131450001,3.5789799696530498
"CS(=O)(=O)N1CCCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1
",3.944,0.5042514790829999,2.572459088217782
"Cc1cc(-c2nnc(CCC(=O)N[C@@H](c3cccnc3)C(F)(F)F)o2)c(C)o1
",3.69384,0.666353958568,3.1718751126234417
"C[C@H]1CCC[C@H](NC(=O)NCC(=O)NC(C)(C)C)[C@@H]1C
",2.025,0.7450202147830001,3.1632354350530867
"C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCC(C(=O)N(C)C)CC1
",0.8640000000000001,0.853473171141,2.707475011102068
"C[C@H](NC(=O)C1([NH+](C)CCc2ccccc2)Cc2ccccc2C1)c1n[nH]c(=O)[nH]1
",0.5702,0.470921655967,4.2120304748723925
"O=C(Cc1csc(-c2ccccc2F)n1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",2.4504,0.477829902286,3.0187906993641684
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2cc3cccc(Cl)c3o2)C1
",1.8816,0.915106894016,3.9933640539553523
"CCCCNC(=O)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1
",1.8866,0.766657697025,2.6200883917563864
"C[NH2+][C@@](C)(C(=O)OC)c1ccc(OC)cc1
",0.2766,0.764896503125,3.3613928700601763
"COc1ccc([C@H](C)NC(=O)c2ccccc2I)cc1OC
",3.7994,0.7389428559810001,2.251667033402457
"N#C/C=C(\c1ccccc1)N1CCC(OC2CCOCC2)CC1
",3.21108,0.788784416773,2.705727782023608
"Cc1ccc(NC(=O)[C@H]2Oc3ccccc3[C@H]2NC(=O)C2=NN=C(c3cc(Cl)ccc3O)C2)cc1
",4.1600199999999985,0.480800995017,3.623348415478091
"O=C(Nc1ccccc1N1CCCCC1)NC1CC1
",2.9608,0.867860718892,1.7721904819860548
"CC[NH+](CC(C)(C)S(C)(=O)=O)[C@@H](C)c1cc2ccccc2o1
",2.2218,0.888651352638,4.201968953682561
"Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H](CO)Cc3ccccc3)cccc2c1=O
",4.10182,0.480034077438,2.66998343830741
"O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCC1
",2.2842,0.906830686931,2.005561922819439
"CCOc1ccc(/C=N/NC(=O)[C@H]2C=c3ccc(OC)cc3=[NH+]2)cc1
",-0.8929,0.5555468570090001,3.58174661478831
"COc1cccc(Oc2ccc(CNC(=O)CC(C)C)cn2)c1
",3.5448,0.828754379341,1.97376912208626
"C[NH+](C)[C@H](CNC(=O)N1CCC[C@@H]1c1ccccc1Cl)c1ccco1
",2.6653,0.85544182517,3.8206962670885916
"C[C@H](O)C[C@@H](C)CNC(=O)c1ccc(-n2cccn2)c(F)c1
",2.1482,0.862094714016,3.0495974274038935
"Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)noc2n1
",4.59042,0.608049053389,3.4970228831190417
"O=C(COc1ccccc1)Nc1ccccc1OC[C@@H]1CCCO1
",3.2619,0.833966687463,2.23726696916723
"C[NH+](C)C[C@H]1CN(CCC(=O)NCc2ccccc2Cl)CCO1
",0.1916,0.7635039115700001,3.381189116082542
"Cc1cc(C(N)=O)c(NC(=O)c2ccnc(OC(C)(C)C)c2)s1
",2.98002,0.890128885729,2.4763308399713537
"COC(=O)[C@@H]([NH2+]CC(C)(C)C(=O)[O-])c1ccccc1
",-0.7598,0.7164273858849999,3.9589339148963654
"Cn1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@@H]2c2cccc(F)c2)cn1
",3.0264,0.863846478514,3.3238284322950693
"N#CCCN(Cc1cccnc1)C(=O)c1ccc2cc[nH]c2c1
",3.11898,0.776543953295,2.3479590611483463
"Cc1cccc(-c2nnc([C@@H](C)Sc3ccc(S(=O)(=O)N4CCCC4)cn3)o2)c1
",4.07782,0.524278327899,2.916664934053188
"C[C@@H](CC#N)N(C)C(=O)Nc1cnn(CC(=O)NC2CCCC2)c1
",1.70778,0.83383076252,3.0233269196854966
"Cc1ccc(F)c(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)c1
",4.1139199999999985,0.654366450699,2.1599581155820218
"C[C@@H]1Cc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)ccc2N1S(C)(=O)=O
",3.4614800000000003,0.8132783066689999,2.9810218581855725
"Cc1ccc(C(=O)NNC(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)o1
",3.00742,0.740049411681,3.0275905249434123
"C[C@H]1C[C@H](C)CCN1C(=O)c1cn(C)nc1C(C)(C)C
",2.9782,0.7834072570880001,3.33394406390023
"Cc1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1
",1.89472,0.906317997257,1.5882945366501795
"COc1cccc(/C=C(/C(=O)NCC2CC2)n2nnnc2C)c1
",1.51442,0.825408117025,2.566642258180936
"C[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2
",2.4072,0.638049715315,2.5125257047124685
"Cc1nn(C)c(C)c1C(=O)C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",2.60624,0.654408841033,3.3274945119423287
"COCC[C@]1(CO)CCCN(C(=O)c2cc(Cl)ccc2OC)C1
",2.5998,0.861325757045,2.7994120746624236
"C[C@H](Cn1cncn1)NC(=O)c1ccc(-n2ccnn2)cc1
",0.6773,0.760756776318,2.8918218607984234
"COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1OC
",4.4474,0.171307704018,2.4393407972591614
"C[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1ccc(Cl)c(Cl)c1
",2.6327,0.90579324124,3.3206246844829015
"COCCCn1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c1C
",3.49784,0.399286981877,3.416817115003885
"CC(C)OC[C@H]([NH3+])C[C@H]1CCCO1
",0.591,0.6991063639480001,4.088307641159128
"CC(C)N(C)c1cccc(NC(=O)C(=O)N[C@@H]2CC=CCC2)c1
",2.6946,0.660311179669,2.9890740938931906
"COc1ccc(C(=O)NCc2cccnc2N2CCC[C@H](O)C2)c(OC)n1
",1.3849,0.7990991900100001,2.8510813804097275
"CN(Cc1ccc(Cl)s1)C(=O)Cc1csc(-c2ccoc2)n1
",4.3191,0.658102856499,2.6268903901537897
"COc1ccccc1C(=O)NNC(=O)C=C1CCSCC1
",1.9096,0.665070208298,2.6444305435090936
"C[C@H](Sc1ccccc1S(C)(=O)=O)C(=O)OC(C)(C)C
",2.9124,0.62582575916,2.7591212331747013
"Cc1cc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)no1
",2.48142,0.677354540273,2.3326573522239773
"COc1nn(C)cc1C(=O)NCc1cc(-c2ccc3c(c2)O[C@H](C)C3)on1
",2.3371,0.744083268532,3.0989365252648726
"CC(=O)Oc1cccc(C(N)=O)c1
",0.7108,0.5458702398049999,1.6606164533055312
"CC(C)(C)[C@H](CC[NH3+])CCC(=O)N1CCO[C@H](C#N)C1
",0.81188,0.823063824759,4.296337532695585
"O=C(Nc1cccc(NC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)c1)c1ccncc1
",2.0089,0.7460448056739999,3.6231245535265564
"CCCC(=O)Nc1cccc(C[NH2+]Cc2cc(Br)cs2)c1
",3.5128,0.7543506798090001,3.077503620432169
"CC(C)(C)CC(=O)NCCC(=O)N1Cc2nc(-c3ccccc3)sc2C1
",3.5948,0.851672572936,2.459704726555336
"C[C@H]([NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1)c1cnc2ccsc2c1
",2.3201,0.945344727249,4.361259470279052
"CC(C)C[C@@H](C)N(C)C(=O)CN1CC[NH+](C2CCCC2)CC1
",1.0225,0.8043485012270001,4.215864259127554
"COc1ccc(O[C@@H](C)CNC(=O)N2CCC[C@@H]2CO)cc1
",1.6288,0.844910990701,2.8208217694288718
"O=C(OC1CCCCC1)[C@H]1CC[NH+]1Cc1ccccc1
",1.7197,0.85418951115,3.943516802578245
"C[C@@H]1C[NH2+]C[C@@H](C)N1C(=O)C1C(C)(C)C1(C)C
",0.8512,0.734892746654,4.759119982829857
"C[C@H](c1ccc(F)c(Cl)c1)[NH+](C)CCCc1n[nH]c(N)c1C#N
",1.86458,0.757530173842,4.451925246541718
"CC(=O)NC(=O)c1ccccc1
",0.9629,0.679607523997,1.4292618411281168
"O=C1Nc2ccc(F)cc2/C1=c1/sc2n(c1=O)CN(c1ccc(F)c(F)c1)CN=2
",1.533,0.6607071748460001,2.931636591314847
"C[C@H](CCNC(=O)CC1(C)CCCCC1)[S@](C)=O
",2.6202,0.805887982936,3.7206228775817767
"Cc1cc(N)cc(C)c1NC(=O)C1CCCC1
",3.01434,0.7617997878530001,1.943853488550868
"CC(C)(O)C(=O)N/N=C/c1cc(Cl)ccc1OCc1ccccc1F
",3.2791,0.599803495631,2.2912552495545704
"Cc1nc2c(s1)[C@H](NCC#Cc1ccc(C(F)(F)F)cc1)CCC2
",4.48902,0.7723607296080001,3.280317096628834
"Cc1cc(=O)n(C)cc1NC(=O)c1ccc(SCc2cccnc2)cc1
",3.63332,0.683173702377,2.2623691984033703
"O=C(c1ccccc1NC(=O)N1CCC[C@@H]2CCC[C@H]21)N1CCOCC1
",2.9554,0.876797844174,2.8630605385087002
"C[C@@H]1CN(C[C@H](O)COc2ccccc2F)C(C)(C)CO1
",2.0647,0.907197591601,3.3334709280280954
"Cc1cc(OCC(=O)NCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCC3
",1.41732,0.764385034851,2.4720007070558254
"CNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1
",2.6181,0.807362355168,1.8548672455013049
"CN(C)c1nc(C[NH2+]Cc2nccn2Cc2ccccc2)cs1
",1.7175,0.723955088447,3.20526950890954
"CNC(=O)c1cc(Cl)ccc1NCC(=O)N(c1ccccc1)C(C)C
",3.5531,0.808866705535,2.143277992029485
"Cc1nc2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc2o1
",3.23002,0.584246641618,2.1606247772341654
"CC[C@H](C)NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O
",2.8251,0.7252533033220001,3.3662107585403835
"CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(N5C(=O)CCC5=O)cc4)n3)oc12
",4.8607,0.393684216444,2.4742271182726143
"O=C(Nc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
",3.5706,0.8129480486640001,1.5827331030837468
"Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)cs1
",4.93812,0.64848897868,2.0836852586944303
"CCn1cc[nH+]c1C1CCN(C(=O)c2nc(N)nc3c2CCCC3)CC1
",1.5929,0.913066436092,3.5047501048482754
"COCc1ccc(C(=O)N2CCC[NH+](Cc3ccc(F)cc3)[C@@H](C(C)C)C2)o1
",2.5207,0.824743886495,4.0422478798246475
"CC[C@@H](Oc1ccccc1C)C(=O)NCc1ncn(C)n1
",1.59732,0.8840035625,2.9276940186005493
"COC(=O)C[C@H](NC(=O)c1csc2c1CC[C@@H](C)C2)C1CC1
",2.9444,0.840644844244,3.3097439595602607
"COc1cc(CC[NH2+][C@@H](C)c2ccc3c(c2)OCCCO3)ccc1O
",2.4292,0.844630220333,3.4289466147883085
"O=C(NCCCn1cc[nH+]c1)C1=CC2=[NH+][C@@H](c3ccc(Cl)c(Cl)c3)C[C@H](C(F)(F)F)N2N1
",1.3744,0.542928236889,4.962592710469315
"C[C@@H](c1ccccn1)N(C)C(=O)Nc1ccc(F)cc1Br
",4.2081,0.8639030520190001,2.6551599539509976
"O=c1cc(NCc2ccc3c(c2)OCCO3)cnn1Cc1ccccc1
",2.6749,0.76406109474,2.1882760429102124
"Oc1cc(-c2cccnc2)cc2c1OCCN(c1noc(C3CC3)n1)C2
",3.1136,0.7666415936290001,2.737206007682284
"Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C
",3.20404,0.695039090415,2.2435194347036287
"CCC(=O)N[C@H](C(=O)Nc1nnc(C(C)C)s1)c1ccccc1
",2.8675,0.84526223028,2.665720968893192
"Cc1ccc(NCCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])c1
",1.75412,0.619262869159,3.139204008749788
"c1cc(C[NH+]2CCC(c3cc[nH]n3)CC2)cc(OC2CCCC2)c1
",2.6936,0.883158840869,3.83634626552848
"COc1ccc(C(=O)NCC(=O)NCC2(C)Cc3ccccc3C2)cc1[N+](=O)[O-]
",2.2545,0.5511765441350001,2.4503521010084057
"CC[C@@H](C)n1ccc(C[C@@H](CO)c2ccccc2C)n1
",3.48112,0.8547043827899999,3.1835386315966834
"CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccccc3F)o2)CC1
",2.3313,0.548025790378,3.1470206266793213
"COc1ccc(-c2n[nH]c(SCC(=O)N(C)Cc3ccc(F)cc3)n2)cc1
",3.3701,0.618547630963,2.2471587290707884
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1
",4.41172,0.6085584405300001,1.9638417128567056
"CN(CCC(=O)NC[C@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)[C@@H]1CCS(=O)(=O)C1
",2.9696,0.534842483459,3.5172938000934764
"O=C(NCCc1nnc2n1CCCCC2)c1cc(-c2ccccn2)nc2ccccc12
",3.5872,0.5280128975330001,2.3844500246726312
"O=C(NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1)Nc1c(F)cccc1F
",1.3046,0.655318486133,4.125830225896972
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(F)cc1
",3.0018,0.807113542145,1.835510645551441
"C[C@H]1CC(C(=O)O[C@H](C)c2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1
",4.393,0.726285122715,3.5410080762659257
"O=C(Nc1ccccc1C(F)(F)F)c1ccc(=O)n(Cc2ccc(F)cc2)c1
",4.3068,0.647485782535,2.0443430476212416
"CCCn1cc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)nc1C
",-0.42558,0.745235024745,4.232392888100689
"CCOC[C@@H]1CCCN(C(=O)COc2ccccc2)C1
",2.3405,0.801773914789,2.3379122350110624
"C[C@@H](NC(=O)Cc1ccc[nH]1)c1ccccc1Br
",3.1971,0.8816678581799999,2.718152886051545
"Cc1cccc(O[C@H](C)CNC(=O)C(=O)Nc2cccnc2Cl)c1
",2.56562,0.641759561217,2.61344356721707
"CS(=O)(=O)N1CCC[C@@H](CC(=O)C[C@@H]2CCCO2)C1
",1.1863,0.771755526145,3.2166783731363573
"CCCCSc1nc2ccc(C)cc2c(=O)n1C
",3.13412,0.475729720331,2.024452656761145
"O[C@H](CC[C@H]1CCOC2(CCSCC2)C1)c1ccccc1
",4.1926,0.868490323424,3.9302240117822262
"CC(C)Oc1cccc(C[NH+]2C[C@@H]3CCC[C@H](C2)C3N2CCOCC2)c1
",1.9894,0.875355793054,5.1194173866176795
"COc1cc2nc(C)sc2cc1NC(=O)NCCCn1cc[nH+]c1
",2.44072,0.672477561663,3.29165287087965
"CC(C)NC(=O)CN(C)C(=O)C(=O)c1cnn(-c2ccccc2)c1
",1.038,0.642847136557,2.3568223144795284
"C[NH+](C)CCSc1nc(Cl)ncc1F
",0.5057,0.478879985423,4.155780990550438
"CC(C)CC1([NH3+])CCC(F)(F)CC1
",2.2225,0.6963513984999999,4.038265541864028
"CCOc1nnc(CN2CCN(c3ncccc3F)CC2)s1
",1.7931,0.842085952086,2.5134752802636786
"Brc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccncc1)N2
",4.6706,0.7359139660490001,3.4154617025495817
"C[C@H]1CCC[C@@H](N2CCC([NH2+]C[C@H](O)c3ccccc3Cl)CC2)C1
",2.9799,0.84723463969,4.126283761882247
"COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O
",5.4276,0.330143100482,3.368139296596971
"CN(Cc1ccsc1)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",2.2266,0.878515193915,4.06095394925927
"CSc1sc(-c2ccn(C(C)=O)n2)c2c1C(=O)CC(C)(C)C2
",4.1487,0.744476407855,3.254178741802141
"C[C@H](Nc1cccc(C(=O)[O-])c1)C1CC[NH+](C)CC1
",-0.2248,0.814611514965,4.368123567419202
"CC(=O)Nc1ccc(-c2nc(NC3CCCC3)sc2C)cc1
",4.43142,0.83950461506,2.0679870934504923
"CC(C)[C@@H](N[C@@H]1C[C@H](C)[NH+](C)C1)c1nc(-c2nc[nH]n2)no1
",-0.1831,0.7317816555069999,5.409751551776083
"CN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCCC2)C(=O)N=C1S
",-0.5833,0.431387143514,5.085640563580993
"COc1cccc(N2CCN(C(=O)[C@@H](c3ccccc3)n3cccc3)CC2)c1
",3.4349,0.671400702699,2.6216284392217957
"C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=S)Nc3ccccc3F)cc2)C1
",4.0552,0.721499784903,2.442614660287745
"CCc1nn(C)cc1C[NH2+][C@H](C)[C@H]1CCOC1
",0.4709,0.826914607054,4.498443126837012
"O=C(COc1cccc2c1CCC2=O)Nc1cccc(F)c1
",2.9721,0.934774127498,1.958184895648296
"CC[C@](C)(C[NH3+])[C@]1(O)CCCOC1
",0.1861,0.680611921259,4.830259948851436
"Cc1ccccc1CNc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-]
",3.22424,0.609792322688,2.5195102004397216
"CCc1ccsc1C(=O)Nc1nc(CCl)cs1
",3.7581,0.844274338383,2.421078120302095
"Cc1cc(F)ccc1NC(=O)C(=O)N[C@H]1CCSc2c(F)cccc21
",3.56502,0.7839088608879999,2.8244798016014947
"Cc1ccc(/C=C/C(=O)N(C)CC(=O)N(C)C)o1
",1.14782,0.7627054996420001,2.4334586952226847
"COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cc(Cl)ccc1C
",4.209219999999998,0.620462906147,1.8404562564903184
"COC(=O)c1c(C)[nH]c(C(=O)NC[C@@H](c2c(F)cccc2Cl)N(C)C)c1C
",3.2433400000000003,0.724429984725,2.889054032757379
"COCC[NH2+][C@H](C)[C@@H](C)c1cccnc1
",0.7834,0.714883722422,4.190447163800372
"CS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc1
",4.1333,0.475187755244,2.4988305920296408
"Clc1ccc(NCc2ccc[nH]2)cc1Br
",4.0427,0.8431552053229999,2.4109331188039183
"O=c1c2ccccc2[nH]c2ccc(O)cc12
",2.3869,0.561056629653,1.8646651977563573
"Cc1sc(NC(=O)C2CC2)c(C(=O)N2CC[C@H](Nc3ccccc3)C2)c1C
",4.04004,0.789441261135,2.6691340934861247
"COc1ccc(C(=O)Nc2ccc(N(C)C)nc2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C
",3.2655,0.665892990755,3.0448454766847206
"CCC(CC)C(=O)c1ccc(Cl)cn1
",3.3539,0.7019336821690001,2.2950619622103563
"C[C@H]1CCCN(C(=O)CN2CCC([NH3+])CC2)CC1
",0.3413,0.789941927287,3.1843203068660246
"CC(C)c1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1
",0.5857,0.829201489481,3.12549236217205
"CCC(CC)n1ccc(C[C@]2(O)CS[C@H](C)C2)n1
",3.0432,0.881629558259,4.081344855603756
"COc1ccc(OC)c(NC(=O)[C@@H](C)n2cnc3nc4c(cc3c2=O)CCCC4)c1
",2.8872,0.6919311428880001,2.9256504068249694
"CCc1cccc(CC)c1NC(=O)C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",1.4643,0.7209958724050001,5.103257218019157
"CCC1(C[NH2+][C@H](C)c2cnc(C)s2)CC1
",2.26612,0.819899532846,4.446041818241098
"O=C(CCSc1ccc(Cl)cc1)NC[C@@H]1CCCN(c2ncccn2)C1
",3.645,0.7118855820029999,2.699340050261561
"Cc1ccc(N(CCC#N)C(=O)[C@H](C)Sc2nnc(-c3cccs3)o2)cc1
",4.534,0.519830829837,2.9864392225675704
"CCC[C@H](C)CS(=O)(=O)N(C)Cc1nc2c(s1)CCCC2
",3.2197,0.7592280878859999,3.292842182067708
"Cc1cscc1C(=O)N[C@H](C(=O)[O-])c1ccccc1
",1.27752,0.923220241051,3.1578521595817577
"Cc1cc(C)c(C(=O)N[C@H](C)c2nc(-c3cccc(F)c3)no2)c(=O)[nH]1
",2.67184,0.745417080804,2.8840902526907115
"COc1ccc([C@H](Cl)C2(C)CCCC2)cc1OC
",4.564,0.7124746738400001,2.9176680353728126
"Cn1nc(NC(=O)Cn2cc(-c3nccc4occc34)cn2)c2ccccc21
",3.2167,0.515014235809,2.680316550291181
"CCc1nn(C)cc1C(=O)NC[C@H]1CCCS1(=O)=O
",0.2895,0.882082948425,3.6349135529054135
"Cc1cccc(NC(=O)c2cc(-n3cnnn3)ccc2Cl)n1
",2.27142,0.8028105165989999,2.23038929125269
"N#Cc1ccc(CNC(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)cc1
",2.00608,0.8639678114880001,2.571387459858732
"CCOc1nnc(CSc2cc3c(cc2Cl)OCCO3)s1
",3.6537,0.751065198209,2.746603771756256
"Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)c(C)o1
",5.8899599999999985,0.520554900818,2.376796177606911
"Cc1ccc(-c2nnc([C@H](C)[NH+]3CC[S@@](=O)C(C)(C)C3)o2)cc1
",1.5318200000000002,0.933407196291,4.666570674427934
"CCn1nc(C)c(NC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)c1C
",1.92412,0.892995701671,3.1917785712189195
"CC(=O)c1ccc(N2CCN(C(=O)c3c([O-])on[n+]3-c3ccccc3)CC2)cc1
",1.1899,0.495130255589,2.8367477760161286
"Fc1ccc(C[NH2+]Cc2c[nH]nc2-c2ccccc2)cc1Cl
",3.1328,0.736126675621,3.2557437898790638
"Cc1cccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)c1
",4.5533199999999985,0.670268179732,2.2885811755953327
"CCC[NH2+][C@@H](C)c1ccnc(OC(C)(C)C)c1
",2.2933,0.854581270845,4.11716664272647
"Cc1ccc(C)c(NC(=O)CCNc2nccc(N3CCC(O)CC3)n2)c1
",2.4952400000000003,0.723992869895,2.2850576301696908
"COc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1
",4.40942,0.58476068476,1.9533705422046024
"CSCC[C@@H](C)N(C)C(=O)c1cnc([C@H]2CCCO2)s1
",3.2082,0.796206836605,3.700061983245035
"CN(CC(=O)NCCc1ccc(Cl)cc1)c1nnc(N2CCCCC2=O)s1
",2.5035,0.761535541486,2.4534178699299307
"CN(Cc1ccsc1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",2.4279,0.701446018511,2.4305405537418494
"CCCSc1ncnc2c1nc(C)n2CO
",1.58662,0.652766186438,2.8525269368867927
"O=C(Nc1cccc(C(=O)N2Cc3nc(-c4ccccc4)sc3C2)c1)c1cccc(F)c1
",5.3575,0.446748886816,2.228260005423232
"COc1ccccc1N[C@@H](C)C(=O)N/N=C/c1cc(Br)ccc1O
",3.114,0.514539926345,2.6460626257704565
"Cc1cc(CCNS(=O)(=O)c2cccc(Cl)c2)on1
",2.15742,0.921305481138,2.1472582323489
"O=C(NCc1ccccc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1
",2.1513,0.484779269456,2.97774830329522
"O=C(CN1C(=O)c2ccccc2C1=O)NCC(F)(F)F
",0.9611,0.853865786371,1.9897875902632336
"O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)CC1)NC1CC1
",2.5780000000000003,0.422458285096,2.445076431799185
"CC[C@H]1CCCC[C@@H]1NC(=O)NCc1ccc(-n2cncn2)cc1
",3.0353,0.876572564269,2.9660554204150458
"NC(=O)c1ccc(NC(=O)C[NH+]2CCC(CCc3ccccc3)CC2)cc1
",1.6517,0.702706159404,2.9897673819563657
"CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(OC)c3OC)S2)CC1
",0.8945,0.8189861705570001,3.5120575200336313
"CCC1CCC(C[C@@H](O)CC)(C(=O)[O-])CC1
",1.4839,0.781206711629,3.7817299004716265
"COc1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1OC
",2.7827,0.685548466661,1.9187525663867382
"COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(C(=O)Nc1ccc(Cl)cc1)CC2
",2.6285,0.825547768987,2.9513023315583524
"CC[C@H](C)N(Cc1ccncc1)C(=O)c1cc(S(N)(=O)=O)ccc1C
",2.47832,0.8544406191230001,2.675937565014552
"CN1CCN(c2nc3cc(N)ccc3o2)C(C)(C)C1=O
",1.467,0.8047785816590001,2.9131474037830465
"COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Oc2nc(Cl)ncc2F)c(OC)c1
",4.6242800000000015,0.301056573226,2.5225925116267067
"C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",3.3728,0.8946147730159999,2.626028661454788
"CC(C)COc1ncc(CNC(=O)N(C)C[C@@H]2CC[NH+](C)C2)cc1Cl
",1.4458,0.7720880266,4.224906083848683
"CCC(CC)[C@H]1CC[NH+](Cc2c[nH]nc2C)C1
",1.55912,0.8062685615620001,5.380021972990859
"C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O
",3.7024,0.315553326123,2.641052021347754
"C[C@@H]1CCCC[C@H]1N(C)C(=O)c1c[nH]c2nccc(Cl)c12
",3.867,0.886045449645,3.3859684868106346
"COCCOc1ccc(NC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1
",0.9951,0.8011907905239999,4.69948978012285
"C=C(C)Cc1ccc(F)cc1
",2.9443,0.563224407414,1.7798480286049203
"CCOC(=O)CCC(=O)N(C)CC(C)(C)O
",0.5589999999999999,0.691305166163,2.374559357149458
"CC[C@@](C)([C@@H](Cc1ccc(Cl)s1)NC)[NH+]1CCCCC1
",2.7695,0.820294700339,4.713491653574707
"CN(C)C(=O)Cn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)cn1
",2.4078,0.897552790871,2.1917331795672403
"COc1ccc(-c2nnc3ccc(Sc4ccccc4)nn23)cc1
",3.9511,0.546156983009,2.1566447216498243
"CCN(CC)c1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
",3.4965,0.60170807141,2.3480248691276806
"CCCCNC(=O)Cn1c(CC)nc2ccccc2c1=O
",1.8752,0.830245400919,1.9167870363382988
"CCCNC(=O)c1ccc(N[C@H]2CC[NH+](CC3CCCC3)C2)nc1
",1.4807,0.716233407398,4.041683991843617
"COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccc(OC)c3)n2C)cc1
",3.8628,0.441288282175,2.474304133971956
"Cc1c([C@H](C)[NH2+][C@@H](C)C(=O)N2CCCCC2)cnn1-c1ccccn1
",1.60112,0.905268479203,3.767860514109176
"CCOc1cccc(NCc2cn(C)nc2-c2cccnc2)n1
",2.8879,0.752165375678,2.423676856785544
"COc1ccc(C(=O)N2CCc3[nH]c4ccc(OC)cc4c3C2)cc1
",3.3836,0.78206072838,2.034564697715103
"N#Cc1csc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)c1
",4.04398,0.7475226523299999,2.440916763780164
"NC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCCC2
",3.9505,0.7804923521480001,2.0500488673384343
"Cn1cc([C@@H](O)CNCc2cn(C)nc2-c2cccs2)cn1
",1.7053,0.731815397722,3.118604450084137
"C[C@H]1C[C@@H](C)CN(C(=O)N[C@@H]2CCCc3c2cnn3C)C1
",2.485,0.862812916507,3.465339462401265
"COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H]1c1cccs1
",2.8381,0.543844602741,3.962558773783108
"CC(C)c1nsc(NC(c2cccs2)c2cccs2)n1
",4.9860000000000015,0.689276694706,2.7413667237734014
"Cc1cc(C)c([C@@H](O)[C@@H]2CCO[C@]3(CCOC3)C2)c(C)c1
",3.23096,0.8943360243340001,4.280872520282814
"Cc1ccc([C@@H](C)NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1
",1.90872,0.883326370297,3.7922799068302564
"COCC[NH2+]C[C@](C)(O)[C@H]1CCOC2(CCCC2)C1
",0.6866,0.7118073086360001,5.082717341491613
"CCc1n[nH]c(=S)n1NCc1ccc(-c2ccccc2F)o1
",3.64589,0.6865633384700001,2.5961936868570863
"Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(F)c(F)c2)o1
",1.65452,0.75215547872,2.6988604263107745
"Oc1ccc(C[NH+]2CCC[C@H]2C[C@@H](O)c2ccco2)c(O)c1
",1.3618,0.6797919820110001,4.666878949574924
"O=C(c1cn[nH]c1)N1CCCC[C@@H]1[C@H]1CCC[C@@H]1O
",1.5654,0.8582959181059999,3.515446414034562
"C[NH2+][C@]1(C(=O)[O-])CCC[C@H]([NH+]2CCC[C@@H]2C2CCCC2)C1
",-1.1516,0.7246577814120001,5.976276703358965
"O=C1[C@H]2CCCN2[C@H](c2cccc(Br)c2)N1c1ccc(Cl)cc1
",4.6123,0.713027723078,3.0242657060821774
"C/C=C(/C)C(=O)NCc1ccc(OCc2ccccc2)cc1
",3.848,0.796123458098,1.8552332472966493
"C[C@@H](NC(=O)N1CCCC[C@H]1C1OCCO1)c1c(F)cccc1Cl
",3.4771,0.8819555563320001,3.2959816906154336
"COc1ccc([C@@H](NC(=O)N[C@H]2COc3ccccc32)C2CCOCC2)cc1
",3.5958,0.8084154171960001,3.095139600916154
"CCCc1ccc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cc1
",3.0272,0.900655413046,2.6290055340513447
"Cc1cc2nnc(SCC(=O)NCc3cccc(Cl)c3)n2c2ccccc12
",4.25282,0.491363845571,2.1707425298853598
"Cc1cc(C)n(-c2ccc(CNC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)cn2)n1
",2.93164,0.63449339919,2.7534135160947883
"C[C@H](CCc1ccccc1)CC(=O)Nc1cccc(Cl)c1C(N)=O
",4.0364,0.766548499138,2.4342557371367017
"C[C@@H](NCCOc1cccnc1)c1nc2c(s1)CCCC2
",3.1465,0.82148211801,2.9173372620711313
"COc1ccc(OC)c(CN(C(=O)c2cc(SC)ccc2Cl)C2CC2)c1
",4.8839,0.6028331230439999,2.1906025663867386
"CCOc1cc(C#N)cc([N+](=O)[O-])c1[O-]
",0.93878,0.549932140166,2.970836964957762
"CC(C)(C)c1n[nH]c(SCC(=O)NC2CCCCC2)n1
",2.6432,0.8350971825040001,2.559984751435394
"O=C1CC[C@]2(CCCO2)CCN1Cc1noc(-c2ccccc2)n1
",2.7983,0.8614742662870001,3.4553839079089084
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",3.09312,0.550121508575,2.283887685074232
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",4.4271,0.656920544916,3.8447054725417775
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",4.9938,0.6096818831840001,3.0968115115824717
"CCOC(=O)Cc1c(C)nc(SCc2ccccc2)[nH]c1=O
",2.47622,0.502727328148,2.2351446971371285
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",2.5753,0.761867355068,2.691707643309813
"O=C(CC1(O)CCCCC1)NNc1cccc(C(F)(F)F)n1
",2.6288,0.7440287514899999,2.7254159170858743
"CC(C)[C@@H](c1ccc2nccnc2n1)[C@H](C)Cl
",3.3917,0.767598550451,3.554370315871382
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1cccc(-c2ccoc2)c1
",3.5027,0.485480648303,2.2027754408806643
"CCCCOC(=O)CN1CCC(NC(N)=O)CC1
",0.4624,0.545713358265,2.123748964453453
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nn(-c3ccccc3)c(=S)s2)cc1
",4.74099,0.417009000341,2.6237898755625477
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",3.786,0.830201353329,2.1249017690631984
"CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
",5.1345,0.433143147471,2.135150419142484
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",2.71181,0.8103920646610001,3.652838308342824
"CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2cc(C)cc(C)c2)[C@@H]2CS(=O)(=O)C[C@H]21
",2.7597400000000003,0.624335850471,3.375454439077785
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",1.265,0.6473924880399999,2.043816725887023
"O=C(Nc1ccc(O)cc1F)N1CCCC1
",2.1590000000000003,0.7204750880930001,1.8538161676560243
"CC(C)NC(=S)NC(=O)c1ccc(OC(C)C)c(Br)c1
",3.249,0.797671242375,2.154606361429174
"O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
",2.1408,0.7396905697310001,3.348337994750252
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",2.1180000000000003,0.803924495159,3.2941706005637794
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",2.4593,0.847119461549,2.6661575292078794
"C[C@@H](O)C[NH+]1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
",0.8549,0.8784375011319999,4.380155705022341
"C[C@@H]1CCCN(C(=O)N2CCC[C@@H](C)[C@@H]2C[NH3+])C1
",1.1807,0.7596939250920001,3.9533907985998624
"CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3cccs3)ccc21
",4.4774,0.7423989610609999,2.5050560653727216
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",3.2464,0.8135490225859999,3.354946217627948
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",2.19638,0.916318562278,2.317762723793505
"CC(C)(C)N1CCC(=O)N([C@@H]2CCOC2)C1=O
",1.2281,0.70061887293,3.3370863751679423
"Cn1cnc(S(=O)(=O)NCC(=O)N[C@H]2CCC[C@H]([NH+](C)C)C2)c1
",-1.7297,0.606289866103,4.264441730058201
"CCn1c(N)c(C=O)c(=O)n(CC)c1=O
",-0.5555,0.7066882719609999,2.7168727637743317
"CCOc1ccccc1NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1
",5.5664,0.66784161015,1.9824936431508584
"Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(c4ccc(F)cc4)CCOCC3)c2)cc1
",4.413119999999998,0.50009875625,2.316373955230313
"CC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)n2)nc1-c1ccccc1
",3.8457,0.5073098402880001,2.317696433551552
"Cc1c(C[NH+]2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c2ccccc2n1C
",2.01172,0.604466817725,4.205694277181698
"CCOC(=O)c1ccc(C(=O)OCC)cc1
",2.04,0.734802612717,1.3993624613623157
"C[C@H](Cc1cccs1)[NH2+][C@H](C)c1ccc(F)cn1
",2.5378,0.882706984678,4.043858430264389
"Cc1ccc(C)c(-c2csc(C(=O)[O-])n2)c1
",1.7904400000000005,0.798487654472,2.610092181642038
"Cc1ncc(CC(CO)(CO)c2ccc(Cl)cc2)s1
",2.57002,0.889678165089,2.7503104819860567
"Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2C)cc(-n2cc[nH+]c2C)n1
",2.89366,0.5493971696809999,3.2418967364835005
"COc1ccc(CCNc2ncnc3sc(C(=O)[O-])c(C)c23)cc1OC
",2.0350200000000003,0.680936262067,2.5969504589051784
"Cc1ccc([C@@H](C)CNC(=O)N[C@@H]2CCc3c(O)cccc32)cc1
",3.79082,0.776942919887,2.908108161203669
"COc1ccc(-c2[nH]cc(CO)[nH+]2)cc1
",0.9967,0.795923191014,3.4727334765856703
"O=C(NC1CCCCCC1)NC1CCCCCC1
",3.7312,0.7016925239309999,1.808031734552646
"CN(Cc1nc2ccccc2n1C(F)F)C(=O)COc1ccc(N2CCCC2=O)cc1
",3.5956,0.562426963116,2.45859111618981
"CC(=O)Oc1ccc2cc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)c(=O)oc2c1
",5.4706199999999985,0.246302731439,2.378531205811642
"O=C(Cc1ccccc1)NCCC(=O)Oc1cccc(Cl)c1Cl
",3.6478,0.621029149476,1.8824697138022355
"C[NH+](Cc1nc(-c2cccnc2)no1)CC1CCC(C)(C)CC1
",2.3627,0.920868500115,3.866356829907178
"O=C(Nc1ccc(Cl)cn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
",3.7621,0.7303678729199999,2.2052409379260247
"COc1cc(CNc2ccc(C(N)=O)cc2)ccc1OC(F)F
",3.0076,0.813015528205,1.9013328018199864
"Cc1c(C[NH+]2CCN(CC(=O)N3CCCCC3)CC2)cc(C#N)n1C
",-0.0818,0.8563992230480001,3.657732709632764
"Cc1cccc([C@H](C)CNC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)c1
",3.39182,0.835123811338,2.9786606216769425
"CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1C
",4.2532,0.562666945189,2.225876874079045
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+](Cc2ccc(Cl)nc2)C1
",2.0546,0.828573175008,4.222306462201058
"C[C@H](Cc1c(F)cccc1F)NC(=O)CC1([NH3+])CCC1
",1.5667,0.854126175863,3.4157932252851544
"CCn1cc(C[NH+]2CCC[C@H]2C(=O)[O-])c(C)n1
",-1.49138,0.734608322282,5.1076966661168814
"O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@H]1C1CCCC1
",2.7757,0.870025885942,2.6959957715625382
"Cc1cc(C)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1
",3.25596,0.6710850163350001,2.2972488242117777
"C[C@]([NH2+]C[C@H]1Cc2ccccc2O1)(C(=O)[O-])C(F)(F)F
",-0.3756,0.851991817093,4.348468301926355
"CC1CC[NH+](C2CCC(NC(=O)C[C@@H](O)c3cccc(F)c3)CC2)CC1
",1.9914,0.753325271348,3.956128402378861
"O=C(CCCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(F)cc1
",3.9762,0.709546441546,1.8890781592535648
"Cc1ccc(C(=O)C2CCN(c3ncccc3C#N)CC2)c(C)c1
",3.66942,0.788186878679,2.2113850664334582
"CCCOc1cc(C[NH+]2CCC(N3CCCNC3=O)CC2)ccc1OC
",1.4466,0.7797057095559999,3.4296596433098143
"c1cncc(-c2nc(NCc3ccncc3)c3ccccc3n2)c1
",3.6989,0.604927373283,2.0622154962977106
"Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)c1cc2c(s1)CCCC2
",3.91248,0.6378447952,3.0475528680753268
"CCONC(=O)/C=C/c1cccc2cccnc12
",2.3157,0.661840517598,2.3521624674120325
"O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccccc1N1CCOCC1
",4.9257,0.310026630756,2.330682066282576
"c1ccc(C2=NNc3nc(-c4ccccc4)c(-c4ccccc4)n3C2)cc1
",5.0469,0.5388983027359999,2.441992628504688
"Cc1cnn(C2(C(=O)[O-])CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1
",1.0542200000000002,0.773553259367,3.0030317763659475
"C[C@@H]([NH2+]Cc1ncc(-c2ccccc2)s1)[C@@H]1CCOC1
",2.2985,0.918595713934,3.951397376241871
"OC[C@@H]1CCCN(c2ncc(Br)c3ccccc23)C1
",3.2060000000000004,0.90876692728,2.654876489968352
"COC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1
",1.80744,0.908607815772,2.8157027867985978
"CN(Cc1ccc2c(c1)OCO2)C(=O)c1[nH]nc(C2CC2)c1Cl
",2.9414,0.925237133134,2.684971488950165
"CCc1nn(C)cc1CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
",0.9369,0.579957624693,2.332394379989351
"CS(=O)(=O)N[C@H](CCO)c1ccccc1
",0.6593,0.793153000723,2.469064332312394
"N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)COc2ccccc2F)CC1
",3.4915800000000004,0.365616121204,2.69082898586625
"CC(C)=C[C@@H]1[C@H](C(=O)Nc2[nH+]cccc2[O-])C1(C)C
",1.7512,0.847628779721,4.971377015670294
"CCN[C@]1(C#N)CC[C@@H]([NH+]2CCCO[C@H](C)C2)C1
",0.10448,0.769163290583,5.479106925208304
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cccnc2N2CCCCC2)C1
",3.5628,0.8431497307629999,2.4826038295446557
"C[C@H]1CN(CCNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)C[C@H](C)O1
",2.3545,0.888166824092,3.3683655074174417
"c1ccc(C(NC2=[NH+]CCC2)c2ccccc2)cc1
",1.6385,0.859146391854,2.9428133159941527
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",2.56382,0.4478938801899999,2.1740383039614777
"CCCC(=O)N1CCC[C@@H](C(=O)N2CCC(OCc3ccccc3C)CC2)C1
",3.54132,0.7336147135500001,2.6747927309666366
"C[C@H](OC[C@@H]1CCCO1)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.3684,0.806680981195,4.488060009730591
"COc1ccc(OC)c(C(=O)N2CCC3(CC[C@H](CNC(=O)c4ccccc4F)O3)CC2)c1
",3.4267,0.706038417341,3.2848522608865918
"CC[C@@H]1c2ccccc2CCN1C(=O)c1cccc(Oc2cnccn2)c1
",4.4185,0.6622878759340001,2.7374144271098637
"Cc1ccc(C)c(OC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c1
",3.34564,0.49223843785,3.678918525593668
"Cc1cc(C)n2nc(C(=O)N(C3CC3)[C@@H](C)C3CC3)nc2n1
",2.14424,0.8705485736540001,3.2005271973368847
"COc1ccc(C)cc1NC(=O)c1ccc(-c2nc3cccnc3n(C3CCCC3)c2=O)cc1
",5.142919999999998,0.433524393279,2.3063101348092014
"O=C(Nc1ccccc1F)N(Cc1ccccc1)C[C@H]1CCCO1
",4.0388,0.867308464319,2.3532525782060802
"CC[C@@H]([NH2+][C@H](C[C@@H]1CCOC1)c1ccccc1)c1c(C)nn(C)c1C
",3.2193400000000003,0.8265592803309999,4.226136034570073
"C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2nc3c(s2)COCC3)c1
",3.0626,0.8708680346459999,3.123041229168764
"C[C@@H](c1ccccc1)[S@](=O)[C@H](C)C(=O)NC[C@H](C)c1ccccc1
",3.8047,0.805574569452,3.412300111945516
"CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccccc1C(C)C
",3.8402,0.8327144245199999,2.695481545816269
"Cc1ccc(-n2c(SCC(=O)N(C)Cc3ccco3)nnc2-c2ccccc2F)cc1
",4.72552,0.374849090328,2.283018137483125
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)NCCO
",-0.7783,0.581377224976,4.024736435019252
"CC(C)(C)n1nc2c(c1NC(=O)C13CC4CC(CC(C4)C1)C3)C[S@@](=O)C2
",3.5553,0.838999858537,4.72537743466914
"C[C@H]1CN(S(=O)(=O)CCCF)C(C)(C)CO1
",1.1751,0.7648595304279999,3.68988121659736
"CCSc1ccc(NC(=O)N2CCC[C@H]2[C@@H](O)C(F)(F)F)cn1
",3.1131,0.8094505492470001,3.485331839948312
"CCOc1ccccc1CNC(=O)c1[nH]nc(OC)c1[N+](=O)[O-]
",1.6552,0.596054308782,2.3596340037430643
"Cc1c(Cl)ccc2c(OCC(=O)[O-])ccnc12
",1.32532,0.833595170948,2.6460066800402298
"C[NH+](C)CC(C)(C)CNC(=O)c1ccccc1I
",1.1917,0.7688991353929999,3.2563240798380684
"CC(C)c1noc([C@@H](C)[NH+](C)Cc2ccc3c(c2)OCCO3)n1
",1.7401,0.916636525788,4.070600445189223
"CCn1c(SCC(=O)N/N=C/c2ccncc2)nc2ccccc21
",2.6936,0.423844550346,2.204600276517491
"Cc1ccc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1
",1.86782,0.903954140171,2.199920993816264
"c1nc(N2CCC[C@H](Cn3cncn3)C2)c2cc[nH]c2n1
",1.466,0.7952351151360001,3.121933504538341
"CCc1cc(C(=O)NC[C@@H](CC(C)C)C(=O)[O-])sc1C
",1.76092,0.839473581102,3.2808156732774147
"Cc1ccc2cccc(OC(=O)c3c(F)cccc3Cl)c2n1
",4.55492,0.491410275877,2.0648906028443257
"CCC1(CC)CCN(C(=O)N[C@H](CO)C(=O)[O-])C1
",-0.6811,0.711860056586,3.5878367661420434
"CC(=O)Nc1cccc(C(=O)NCCC(C)C)c1
",2.4209,0.840391978073,1.6396436834487425
"COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)N[C@H](C)c1cccc2ccccc12
",4.4344,0.437658866961,2.7933182827569976
"CCNC(=O)n1cc(-c2ccncn2)c(-c2ccncc2)n1
",1.9797,0.802202267516,2.651781049494449
"CCN(CC)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N
",2.25402,0.856571937597,2.803301690777264
"Cc1ccc(C)c(NCC(=O)Nc2ccccc2C(N)=O)c1
",2.4529400000000003,0.791901433524,1.7725735463418657
"CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccc(Cl)cc2Cl)c1
",3.3458,0.6780056872679999,2.021990269528665
"Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccccc1
",5.22702,0.564485846963,2.6492990564914742
"Cc1nc2sccn2c1C(=O)N1CCc2c(ncnc2N2CCOCC2)C1
",1.52932,0.673286767134,2.8368881818964446
"COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)c(OC)c1
",3.73418,0.477858063696,2.9786595717245525
"CC[C@]1(CO)CCC[NH+](Cc2nc(C)cs2)C1
",1.01892,0.8545134289659999,4.8275287037600885
"COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C[C@H]2CCCO2)C(=O)[C@@]31C
",2.736,0.420190340669,4.056277115003885
"O=C(NC[C@@H](O)CO)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
",-0.3244,0.499861545933,2.7261399592778077
"Cc1sc2ncc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)n2c1C
",4.21544,0.481484855442,2.322603383059686
"CC[NH2+]C/C(=C\c1ccc([C@@H]2C[C@H]2C)o1)CC
",2.7797,0.8008417336429999,4.467064587557142
"CCOc1cccc(-c2ccc(C)c(N)c2)c1
",3.64292,0.7909906066,1.6899579279944028
"Cc1cc(C(=O)[O-])ccc1NC(=O)C[NH2+]CC(F)(F)F
",-0.57728,0.792080365809,3.5907686255801163
"CC[C@@H](Oc1ccccc1/C=C1/SC(=S)N(c2ccc(NC(C)=O)cc2)C1=O)C(=O)[O-]
",2.9581,0.501404125628,3.1131223380280173
"C/[NH+]=C(\[S-])NCCc1c[nH]c2ccccc12
",-0.0867,0.406056506221,3.292318040565723
"C[C@@H]1CCN(c2cnccc2C#N)C[C@@H]1n1cc[nH+]c1
",1.65638,0.838821504958,4.553626126860042
"O=C(C[NH2+]C1CCCCC1)Nc1ccc(Br)cc1
",2.2837,0.881833765722,3.02274501179073
"CCC[C@@H](O)c1ccn(CCc2ccncc2)c1
",2.9593,0.839972638337,2.965990686260387
"CCCCCSc1nnc2c(n1)O[C@H](CC)N(C(C)=O)c1ccccc1-2
",4.3023,0.533156430095,3.25083339198385
"COc1cccc(NC(=O)NCC2(c3cccs3)CCCC2)c1OC
",4.3988,0.768449241506,2.435716620792027
"C#Cc1cccc(NC(=O)NCc2cccnc2OCC(F)(F)F)c1
",3.3257,0.799541436217,2.406468379033786
"Cc1cc(NCCn2c(C)nc3ccccc32)ccc1[N+](=O)[O-]
",3.67344,0.560568459674,2.1305118439797504
"Cc1cccc(O[C@H](C)C(=O)N(Cc2ccccc2)C(C)C)c1
",4.19952,0.768341290644,2.3364096708162703
"COC1=CC(=O)O/C1=C/c1ccc(OC)c(OC)c1
",2.1318,0.780827524726,2.5171778259628343
"Cc1csc(NC(=O)CN2CCN(c3ccccc3)C2=O)n1
",2.33222,0.942430682623,2.132727752791153
"CC(C)NC(=O)CN(C)C(=O)c1cccc(C(=O)OC(C)(C)C)c1
",2.2385,0.8400719554680001,2.0569295072867213
"CC(=O)Nc1ccc(-c2csc(NC(C)=O)n2)cc1
",2.7269,0.899913733075,1.7998033702298883
"C[C@H](Oc1ccccc1)C(=O)NC[C@@H]1Cc2cc(Oc3ccccc3)ccc2O1
",4.3661,0.624588628789,2.7530380615403054
"COc1ccc(CNc2ccccc2N2CCCC2)c(OC(F)F)c1
",4.5089,0.7633676221979999,2.0809320054074116
"NC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
",1.6829,0.836801905913,3.53297908912792
"CCOc1ccc(CNc2ncc(-c3ccc(OC)cc3)n2C)cc1
",4.1065,0.6782858044110001,2.036922390022797
"COc1ccc(/C=C2/SC(=S)N=C2[O-])cc1COc1cccc(C(F)(F)F)c1
",4.4244,0.636723240791,2.8702430476212424
"Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)cc1[N+](=O)[O-]
",3.81762,0.544210633119,2.440262705913165
"CCc1ccc(CN(C)c2nc3c(N)cccc3o2)cc1
",3.6088,0.723380800731,2.3930466973552456
"CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",2.6528,0.889286395177,2.3424071973368856
"c1csc(-c2n[nH]c(CSc3ccncc3)n2)c1
",3.2205,0.7307075819069999,2.557394913171402
"O=C(NNC(=O)C1CCN(c2ccc3nncn3n2)CC1)c1ccccn1
",0.1969,0.651716333191,2.5303255723540867
"O=C(Cc1cccc(F)c1F)c1ccc(F)c(Br)c1
",4.2918,0.736365245278,2.041962552991972
"Cc1cc(CCC(=O)NC[C@@H]2CC[NH+](C)C2)ccc1Br
",1.34092,0.8426286075220001,3.99795703819009
"CCc1cccc(C)c1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
",3.76662,0.789296419581,2.8880326935040994
"CC(=O)Nc1ccc(S(=O)(=O)/N=C(\[O-])c2cc3cc(Cl)ccc3o2)cc1
",2.5404,0.541196327847,2.66722948946366
"C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OC
",3.0673,0.601546976711,3.3506039774256724
"C#CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)cc1OC
",3.7137,0.410175902601,2.5022860256753208
"CCCOc1cccc(NC(=O)C(=O)N[C@H]2CCCn3nc(CC)nc32)c1
",2.2191,0.760942558186,3.015787674116021
"O=[N+]([O-])c1ccccc1[C@@H]1c2cccn2CCCN1Cc1ccc(Cl)cc1
",5.045,0.450094884248,2.7336035889704
"O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc2c(c1)CCC2
",2.5977,0.6347302264,2.085610851561258
"N#C[C@@H](NC(=O)[C@H]1CCC(=O)N1)c1ccc(Cl)c(Cl)c1
",1.95288,0.8998008707790001,3.206085924303978
"CC1(C)CCC[C@H]1NC(=O)Nc1cccc(OCCn2cccn2)c1
",3.6623,0.819077134985,2.905717768634464
"C[C@@H](NC(=O)COCc1ccccc1Cl)c1cccc(N2CCOC2=O)c1
",3.6906,0.763410519426,2.6864290327573808
"Cc1n[nH]cc1CNC1(c2ccc(F)cc2F)CCOCC1
",2.79182,0.90740059458,3.1603233571867566
"Cn1cc(C(=O)NC2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)cn1
",2.2753,0.550787979785,2.4003758138934312
"CCCN1C(=O)[C@H](N)c2cc(Br)ccc21
",2.2055,0.896765375571,2.7839663961022616
"C1=C(CN2CCN(c3cccs3)CC2)COc2ccccc21
",3.3461,0.8482807846189999,2.545477203340603
"CN(C(=O)N[C@@H]1CCOC1)c1ccc(/C(N)=N/O)cc1
",0.7158,0.333682361402,2.9317262838932137
"CCc1onc(C)c1NC(=O)N1CCN([C@H](C)CC(=O)OC)CC1
",1.64652,0.8283357473999999,3.0940037070772086
"CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N[C@@H](C)c1cccc(-n2cccn2)c1
",2.1325,0.720078748247,3.182984468316362
"CC[C@H](C)C[NH+]1CCc2cc(OC)c(OC)cc2C1
",1.6909,0.8814376067,4.191468503760451
"Cc1cc(NC(=O)N[C@](C)(CO)C2CC2)ccc1N(C)C
",2.3435200000000003,0.7808243620399999,3.0680532847581214
"O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2cccs2)c1
",3.4906,0.678979746679,2.846626774521756
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC[C@H](c1ccccc1)[NH+](C)C
",0.84372,0.403753595961,3.3256666626950087
"CNC(=O)CN1C(=O)COc2ccc(Cl)cc21
",0.8114,0.8635388317460001,2.118376892806188
"Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCc1ccc(F)cc1
",4.8008,0.404907292049,2.1747840749021403
"CCc1ccc([C@H](CNc2nn3cc(C)nc3s2)[NH+](C)C)cc1
",1.95932,0.730256008863,3.901012074662423
"CN(C)C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1
",-0.1836,0.586379213464,4.013981707093193
"c1cc(CCSc2nnnn2C2CCCCC2)ccn1
",2.9081,0.78546684477,2.3311373338529755
"CC1CCC(CNC(=O)c2ccncc2C#CCO)CC1
",1.9815,0.8396952138420001,2.479931312739861
"CC(=O)OCC[C@@H]1S/C(=N/N=C/c2c3ccccc3cc3ccccc23)NC1=O
",3.8677,0.292744143027,3.4243734869460787
"Cc1c(N)cccc1SCCCC(=O)N(C)C
",2.53772,0.496594329716,2.2986465149509243
"Cc1cc(C)cc(OCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
",2.46944,0.473827777039,2.4249028849149443
"Cc1n[nH]c(C)c1N1CCN(Cc2ccccc2Br)CC1
",3.11124,0.913025803297,2.3163759281244776
"CC/[NH+]=C(/NC[C@@H](C)CN1CCOCC1)N1CCCC1
",-0.9034,0.531246880259,3.6661737734726
"O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1N=C(c2ccco2)C[C@@H]1c1cccs1
",4.7995,0.340441180755,3.223795186896384
"C[C@@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)C1(C)CC1
",-0.2287,0.703842704719,4.913024742410664
"COCc1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1F
",2.92,0.6363595409889999,2.071406873670273
"COC(=O)Cc1ccc(Oc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1
",4.3239,0.6151041664600001,2.8179024065368665
"COCCN1C(=O)N=C(N)[C@@H]1CC(=O)N(C)C
",-0.7275,0.718968465179,3.448188114298377
"Cc1ccc(C)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
",4.64816,0.842859000439,1.9424323306172369
"CCOC(=O)C[C@H](C)[C@H]1CCC[NH+](CC2=CCCOC2)C1
",1.2173,0.5987753306,4.946614377655502
"C[NH+]1CCN(CCCNC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)CC1
",1.6303,0.507799820031,2.9226008138934314
"CCCCSc1snc(O)c1C#N
",2.61258,0.616184303805,3.1665320577011347
"NC(=O)C1CCN(C(=O)C2CC[NH+](CC(=O)N3CCCCC3)CC2)CC1
",-0.9823,0.704729050261,3.3137862462204177
"Cc1c(C[NH2+]Cc2cccc(F)c2)c(C(=O)[O-])c(C)n1Cc1c(F)cccc1Cl
",2.71194,0.6379696036300001,3.403704152290457
"CCS(=O)(=O)c1ccccc1C(=O)NCCN1CCN(c2nc3ccc(F)cc3s2)CC1
",2.781,0.561439571933,2.3632783949741274
"NC(=O)c1cccc(C[NH+]2CCC[C@@H](C(=O)NC3CCCCC3)C2)c1
",1.0293,0.7564006908580001,3.8934229734807895
"CCCSCC(=O)N1CCC2(CC1)CN(C[C@H](C)c1ccccc1)C(=O)O2
",3.7467,0.646294937549,3.5393235122681466
"C[C@H](c1ccsc1)N1CCC(=O)CC1=O
",2.0006,0.7227452126,3.183899925987012
"CN(C(=O)COc1cc(F)ccc1F)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",1.7677,0.820288386345,3.2718396740496942
"O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)[C@H]1C[C@H](C2CC2)N([C@@H]2CCS(=O)(=O)C2)N1
",-4.5224,0.352190145973,5.163500164379405
"C[NH+](C)Cc1ccccc1NC(=O)c1nnn[n-]1
",-1.2744,0.741022853768,4.3316226658109205
"CC(C)(C)Oc1cc(CNC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)ccn1
",4.1792,0.799703058047,3.311915690473116
"COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1
",4.7386,0.3952775228980001,2.2166745632421687
"Cc1ncc([C@@H](C)N[C@@H]2CCN(c3ccccc3Cl)C2=O)c(C)n1
",3.2029400000000003,0.911037407735,3.2116080430163247
"N#Cc1cc2c(cc1C#N)Oc1ccc3ccccc3c1C=C2
",4.85926,0.444894392329,2.736521403283822
"O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
",3.3707,0.820642953451,2.5052944547910343
"CCN(Cc1ccccc1)[C@]1(C[NH3+])CC(C)(C)OC1(C)C
",2.4667,0.904482557889,3.870736165035739
"CC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
",1.1712,0.723600896423,2.147111746808441
"O=C([O-])c1cccc(CS(=O)(=O)Nc2ncccn2)c1
",-0.218,0.842198012127,2.6538270591277016
"CN1CCC([NH+]2CC[C@H](c3nnc(-c4cncn4C)o3)C2)CC1
",-0.0635,0.884709098991,4.7089168489691415
"N#Cc1cc(S(N)(=O)=O)ccc1N1CC[C@@H]([N+]2=CCCC2)C1
",0.6614800000000001,0.843705149233,3.846157197336885
"O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
",2.977,0.397422847024,2.1199421901621616
"O=C(CCc1cccc(Br)c1)NC[C@@H](O)c1ccco1
",2.8245,0.8456605476450001,2.5615856679302293
"O=C(c1ccc(OCC(F)F)nc1)N1CCC[C@@H]1Cc1ccccc1
",3.5728,0.7833611269640001,2.716450460942156
"COc1ccc(CNC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)cc1
",3.172,0.481415397231,2.5336083189870116
"CCCCCN(C)c1[nH+]cccc1N
",1.7093,0.7307918735690001,3.7232699348045646
"COc1ccc(OC)c(CNCCc2ccc(Cl)cc2Cl)c1
",4.3429,0.7288479550489999,1.8636635556979242
"COc1ccc2cc(-c3csc(NC(=O)COc4ccccc4)n3)oc2c1
",4.5824,0.506482803386,2.100462086472879
"Clc1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1
",3.4802,0.554806298929,2.268971220937635
"COC[C@H](C)n1c(SCC(=O)[O-])nc2cc(C)cnc21
",0.7891199999999999,0.744793815692,3.5102980271499566
"CCc1noc(C)c1C(=O)Nc1sc(-c2ccccc2)cc1C#N
",4.3979,0.732556348441,2.472049093582779
"Cc1cc(Cl)ccc1OC(=O)Cn1cc(Br)ccc1=O
",3.17822,0.617712770312,2.158426284901928
"O=C1Cc2ccc3ccccc3c21
",2.5786,0.5890868926030001,1.9977381305756283
"COCCn1nc(C)c(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2F)c1C
",3.1667400000000003,0.859172948953,3.1458251473938343
"C[C@]1(C(=O)NC2CCCCC2)Cn2c(cc3occc32)C(=O)N1CCN1CCOCC1
",2.2299,0.79210843083,3.316348312983294
"C[NH2+][C@@H](CO)c1ccc(Br)c(C)c1
",0.98412,0.8297092461159999,3.9527463374117016
"Cc1cc(C)n(C[C@H](C)CNC(=O)N(C)[C@H]2CCC[C@H](C)C2)n1
",3.3561400000000003,0.887225951658,3.4999986620652983
"O=C(NCc1ccncc1)NC[C@@H](O)c1ccc2ccccc2c1
",2.7676,0.672462060818,2.4356332375467393
"CCc1nn2c(c1-c1ccc(OC)cc1)NC(=O)[C@H]2CC(=O)Nc1cc([N+](=O)[O-])ccc1C
",3.85972,0.40304043435,3.179904818658615
"CCOCCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
",3.34222,0.458494002992,2.397383249056944
"O=C(Cc1c(F)cccc1F)Nc1cccc(Oc2ccccn2)c1
",4.3333,0.72049687814,2.0078127746381806
"Cc1ccc(C)c(/C=C(/CO)C(C)C)c1
",3.33514,0.785712868037,2.596211964957764
"CCc1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1ccccc1OC
",2.6161,0.846980330439,3.7649806657884826
"COc1ccc(Br)cc1[C@H]1SCC(=O)Nc2[nH]nc(C)c21
",3.26392,0.839985989858,3.4419636405040714
"CCn1nc(C)cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
",5.001519999999998,0.585636986991,2.141574577222636
"C[C@@H](CCc1cccn1C)NC(=O)NC12CC3CC(CC(C3)C1)C2
",3.6142,0.829733417544,4.211950529742527
"Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)n2)cc1C
",4.67554,0.6192919809049999,2.177462289917408
"CCSCCS(=O)(=O)c1ccccc1
",2.2134,0.729318445281,2.017175260248351
"COC(CNC(=S)Nc1ccccc1F)OC
",1.731,0.626508485571,2.1711601988618323
"CC(=O)N[C@H](C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1)C(C)C
",3.0433,0.861842017611,2.6830899718164436
"CCCNc1cccc(-c2cscc2Br)[nH+]1
",3.8136,0.8842819311169999,4.000377237890138
"CC(C)c1[nH+]ccn1[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1C#N
",3.95268,0.777279301774,4.852075783384001
"FC(F)(F)/C(Cl)=C(\CCl)c1ccccc1
",4.4376,0.6556624047699999,2.6057485034193033
"Cc1ccc(C(=O)N(CC#N)CC#N)cc1I
",2.08898,0.628159450375,2.614636815954269
"Cc1ccc(NC(=O)[C@@H]2N=NC3=C2CCc2ccccc23)cc1C
",4.43384,0.837123178729,3.079448918387637
"CC(=O)Nc1cccc([C@H](C)[NH2+][C@H](C)c2csc(C(C)C)n2)c1
",3.6105,0.827202785061,3.858349422365895
"C[C@H](c1ccccc1Cl)N(C)C(=O)NCc1ccc2c(c1)OCCO2
",4.0138,0.8637705126299999,2.614957990736304
"O=[N+]([O-])c1ccc(COn2c([O-])c[n+](=O)c3ccccc32)cc1
",1.1664,0.413475914093,3.0597165777075617
"CCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCC[C@@H](O)C2)c1C
",2.40522,0.685165441931,3.0432340526844017
"Clc1ncccc1-c1ccccc1
",3.402,0.614465481372,1.5930478471748157
"COC(=O)CN[C@H]1CC[C@H]([NH3+])C1
",-1.088,0.560908595164,4.102681480530167
"Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4F)c3)nc2s1
",4.03482,0.5206130634589999,2.2974901300476382
"CCOc1ccc(C(=O)/C=C/Nc2cc(C)cc(C)c2)cc1
",4.51064,0.601656945875,2.072776210784772
"COc1ccc(OCCCn2c(CO)nc3ccccc32)cc1
",3.0063,0.67427734004,1.8687767419749812
"CSc1ccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc1
",3.19694,0.586996738809,3.444188344008316
"COc1nc(C)ccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1
",4.413119999999998,0.683537956418,2.2340112196042554
"O=C(Cc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccsc4)c3n2)CC1
",3.1245,0.493207927078,2.732173653065912
"O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",2.6399,0.6874139367350001,2.575135650170747
"C[NH+](C1CC1)C1(C[NH3+])CCCCC1
",-0.3917,0.620820823684,5.299404359389723
"C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)c1ccccc1
",4.1214,0.7288734498739999,2.4815824740529258
"CC[NH2+][C@@H](CSCC)Cc1nc(C)c(C)s1
",2.0074400000000003,0.815618559495,4.367588259554404
"Cc1cc(OCc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)nnc1C
",2.7309400000000004,0.687465655572,2.5350793680447747
"C=CCN(CC=C)C(=O)Nc1ccccc1Cl
",3.5459,0.7778928685079999,2.184876729140065
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccccc2)c1
",2.2206,0.83885190845,1.7813428979738326
"CCNC(=S)Nc1cccc(C)c1C
",2.60974,0.728442726946,1.8081145937893017
"O=C(NNc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-])c1ccc(Cl)cc1
",4.4945,0.238054576773,2.5282070743889133
"COc1ccccc1NC(=S)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",5.0774,0.522374231118,2.1532801370447654
"Cc1nc(CNC(=O)c2cc3ccccc3c(=O)[nH]2)sc1C
",2.5314400000000004,0.7787449093080001,2.3093042504870063
"Cc1ccc(-c2cc3nn(C)c(=S)nc3s2)cc1
",3.73471,0.614712557029,2.6768851092498327
"CC(C)(CNC(=O)CCc1cccnc1)c1c(Cl)cccc1Cl
",4.415,0.8015438942800001,2.305088811435372
"O=C([O-])[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C1
",0.422,0.8189003557260001,3.7496088465091386
"CCc1ccc([C@H](C)C(=O)Nc2cc(Cl)ccc2NC(C)=O)cc1
",4.603,0.795344798477,2.3784449658184688
"C1CCC([NH2+]C[C@H]2CC[C@H]3CCCC[C@H]3[NH2+]2)C1
",0.777,0.7404627510590001,5.457980415986966
"Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(F)cc3)c2=O)cc1C
",2.53404,0.757602283973,2.0972025663867377
"CCCC1C[NH+]([C@H](C)[C@H]2CCC[NH2+]C2)C1
",-0.3369,0.659191497281,5.816803207756416
"C/[NH+]=C(\NCc1coc(-c2ccccc2)n1)NC[C@@H]1CCC[NH+](C)C1
",-0.9881,0.436736574652,4.686514806989747
"CC(C)N(C(=O)Cn1c(C(F)F)cc2cccnc21)C(C)C
",3.6193,0.824141257679,2.741473031241515
"CC(C)c1csc([C@@H](C#N)C(=O)C2(c3cccc(Cl)c3)CCC2)n1
",5.2180800000000005,0.7086155508609999,3.2946974133709146
"C[C@H](C(=O)[C@@H](C#N)c1ccccn1)N1CCc2ccccc2C1
",2.70468,0.8672838218260001,3.2472664053828773
"C[NH+](Cc1cccc(Cl)c1F)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.3073,0.905399267218,4.729484612583967
"CCN(CC)C(=O)C[NH+]1CCCN(C(=O)c2cccc(Br)c2)CC1
",1.0483,0.818622969241,3.7263395488473794
"CC(C)OCCC(=O)N[C@@H](C)Cc1c(Cl)cccc1Cl
",3.8557,0.802631259093,2.608306045797976
"NC(=O)CSc1nnc(C2CCCCC2)n1N
",0.617,0.617718955502,2.389226197225172
"O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1Cl
",4.1684,0.572894279158,2.1282600767172912
"Cc1cc(C)nc(SCC(=O)NCC(C2CC2)C2CC2)n1
",2.73794,0.618292536178,2.4748725328990133
"O=C1N[C@H](c2cc[nH]n2)Nc2ccccc21
",1.2638,0.676821674762,3.487841071635941
"COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCc2ccccc2C1
",2.4396,0.7185893632510001,2.153386908583583
"CN(CCN1CCOCC1)[C@@H](C(N)=O)c1ccccc1
",0.477,0.838186376901,2.564490931088125
"CS(=O)(=O)CCCS(=O)(=O)N[C@@H]1CCCc2ccc(F)cc21
",1.5572,0.8527815988840001,2.9267448896445765
"CCN(CC)C(=O)c1cccc(NC(=O)N(C)Cc2ccccc2C)c1
",4.14092,0.815840003587,1.9756448740790449
"CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)Cc2cccnc2)C1
",4.2308,0.552197525114,2.856947193240556
"COc1ccc(OCC(=O)NCCn2ncc3c2c(C)nn3C)cc1
",1.2820200000000002,0.706726095526,2.343315374854866
"COc1cc([C@H](O)c2cc(F)c(F)c(F)c2)ccc1Cl
",3.8476,0.8452371008439999,2.5899239945159245
"C[C@@H](NC(=O)c1cc(C#N)cs1)C(C)(C)c1ccccc1
",3.71588,0.90868577689,2.994622288168504
"Cc1cccc(N2CCN(C[C@H](O)c3ccccc3)CC2)c1C
",3.15904,0.926419420823,2.295588298438646
"CC[C@H](NC(=O)Nc1cc(C#N)ccc1C)c1cccc([N+](=O)[O-])c1
",4.0477,0.609954581904,2.622095444219747
"CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccco2)cc1
",4.6006800000000005,0.312673795847,2.700557419432686
"CCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1OC
",2.3484,0.585113605189,3.3709183106072995
"COc1cc(OC)c(OC)cc1CNC(=O)Cc1cccc(F)c1F
",2.8495,0.827390235866,2.0172779920294857
"CC(=O)N1CCC([NH+]2CCC(CO)(Cc3ccccc3Cl)CC2)CC1
",1.5508,0.8578182433589999,3.6039881809220384
"C[C@H]([NH2+]C[C@H](O)c1ccccc1)[C@@H](C)O
",0.0527,0.660938028197,4.0657463900985436
"Cc1ccccc1C(=O)NN(Cc1ccccc1)c1ccccc1
",4.34662,0.6801557124619999,1.8786499468471598
"C[C@@H]1Cc2ccccc2N1C(=O)NCCCOC[C@@H]1CCCO1
",2.7329,0.816497603009,3.0274523254329773
"Cc1csc(/N=C2/S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2C)n1
",3.77012,0.672052159752,2.9602848625502687
"CCOc1ccc(C[NH+](C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1
",1.8639,0.806926761347,3.707617889561748
"COC[C@](C)(NC(=O)Cn1c(=O)cnc2ccccc21)c1ccccc1
",2.0745,0.741061301452,2.817806157056616
"CC(C)(C)n1cnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
",4.4361,0.747862619345,2.5677458400802013
"CC(C)C(=O)Nc1ccc(Oc2nc(C(C)C)ns2)cc1
",4.0483,0.871901289631,2.3295308883366794
"CCN(CC)C(=O)CCCNC(=O)N1CCC1
",1.0503,0.716315644841,2.018153538362297
"O=C1C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1F
",1.9952,0.844525290856,3.653708914414185
"COc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2
",2.4847,0.8678919051940001,4.228240374178432
"COc1ccccc1[C@@H](NC(=O)N1CCc2ccccc21)c1ccccn1
",3.9519,0.7410850383159999,2.652521729933621
"COc1ccccc1OCCCN1C(=O)[C@@H](NC(C)=O)c2cccc(C)c21
",2.9965200000000003,0.755292952149,2.7000674942958405
"CCOC(=O)c1cc2c(s1)CC[C@@H](C)C2
",3.0496,0.7134051940899999,2.6385427831298696
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)ccc21
",2.1017,0.483943811771,2.930034360728653
"COc1cc([C@H]2NC(=O)c3ccccc3N2)cc(OC)c1OC
",2.5665,0.905572947951,2.6535630805795822
"CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N(C)Cc3ccccc3)cc21
",3.5689,0.70147004007,2.3415371817713524
"O=C1CCN(C[C@@H]2CN3CCC[C@@H]3CO2)C(=O)N1
",-0.2085,0.764016185077,3.5388605360771277
"CCC[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2cc(C)on2)C1
",-0.30528,0.757392102711,4.233112181502254
"c1ccc(N2CC[NH+](Cc3ccc4c(c3)C[NH+](C3CCSCC3)CCO4)CC2)[nH+]c1
",0.0787,0.745319216225,5.624634026734473
"CCCCCCO[C@@H]1CCC[C@@H]([NH3+])C1
",2.1364,0.657635657813,3.731294630688594
"CCCC(CCC)=NNS(=O)(=O)c1ccc(Cl)cc1
",3.5745,0.602937442591,2.3195166950038075
"Cc1sc2ncnc(OCC(=O)Nc3ccc(SC(F)F)cc3)c2c1C
",4.64034,0.588902509612,2.44622274552267
"Cn1ccnc1CN1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
",2.3505,0.8538345517229999,2.073953874224133
"CCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2cccs2)cc1
",3.2757,0.775738376509,2.120910875172568
"C[C@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1cccc(OC2CCCC2)c1
",1.52,0.667631141292,3.9363340896747134
"CN(CCCS(C)(=O)=O)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",1.8223,0.810353987711,3.0512649528780167
"C[C@H]1CCCN(C(=O)C2CC=CC2)CC1
",2.6012,0.603518507412,2.7007488909755106
"C[C@H](NC(=O)[C@H](C)n1sc2ccccc2c1=O)c1ccc2c(c1)OCCO2
",3.2726,0.7370347245209999,3.224845301539772
"Cc1ccc(NC(=O)CN2C(=O)N[C@@H](c3cc(C)ccc3C)C3=C2COC3=O)cc1
",3.12776,0.7552457290889999,2.9529842465146916
"COc1ccc(COCCNC(=O)Nc2cc(C)cc(C)c2)cc1
",3.65034,0.742630110733,1.86975158227056
"COc1ccccc1/C=C/C[NH+]1CCC2(CC1)C[C@H]2C(=O)N(C)Cc1cscn1
",2.5085,0.759225940256,4.623839744678624
"CC[C@@H]1C(=O)NC(=O)C[C@@H]1c1cc(C)cc(C)c1
",2.45974,0.8130303736660001,3.2148624380213366
"O=[N+]([O-])c1ccc(O)cc1C[NH+]1CCC[C@H]1C[C@@H](O)c1cccs1
",2.0329,0.5525974914540001,4.6406475431138015
"COC(=O)[C@@]1(NC(=O)CCc2ncc(-c3ccccc3)o2)CCOC1
",1.7225,0.8088500274279999,2.9664196917113848
"C[C@@H](O)C(=O)N1CCN(Cc2c[nH]nc2-c2cccnc2)CC1
",0.4967,0.875218546597,3.124020466270814
"COc1ccnc(N[C@H](C)CC(=O)[O-])n1
",-0.5744,0.728383159706,3.414185908297384
"CCS(=O)(=O)C[C@@H](C)NC(=O)NC[C@H](O)c1ccc2ccccc2c1
",1.9956,0.7037171633600001,3.0268184584306224
"CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OC)cc1)N(c1nccs1)C3=O
",4.5703,0.464028463009,2.8636332753927918
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)CCCOc1ccc(Cl)cc1)CC2
",1.777,0.837033482499,4.712524295473342
"CCCCc1c([O-])nc(-c2ccccc2Br)oc1=O
",2.8805,0.860801786127,2.7470579420731376
"Cc1ccc(F)cc1NC(=O)[C@H]1CN(S(C)(=O)=O)CC12CCCCC2
",2.91452,0.8843964486920001,3.4818868094534867
"CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1
",4.6324,0.5419208169740001,2.8340462439770544
"CC[C@@H](C(=O)[O-])N1CCN(Cc2cccc(C)c2)C(=O)C1=O
",-0.30568,0.7237080923579999,3.1206325819522687
"O=C(Cc1noc2ccccc12)N[C@H](c1ccc(F)cc1)C1CCCC1
",4.5571,0.700177842783,2.693229523945771
"O=C(Cc1ccccc1)O[C@H](C(=O)c1ccccc1)c1ccccc1
",4.3965,0.475809956611,2.170538500984305
"Cc1cc(NC(=O)[C@H](C)Nc2cccc(OCC(F)(F)F)c2)on1
",3.36322,0.825057293424,2.840155455328958
"CCC[NH+](C)C[C@@H]1CCN(C(=O)/C=C/c2cncc(C(=O)NC)c2)C1
",0.2276,0.7124143502600001,4.1263008855687024
"CCC[NH+](CC(=O)N(C)C)Cc1cc(F)cc(Br)c1
",1.4713,0.8467896830509999,4.1247999782447815
"N#CC[NH+](Cc1cccs1)Cc1cccs1
",1.91828,0.810511335141,3.8509812085725543
"C[C@H](C[NH+]1CCN(c2cc(Cl)ncn2)CC1)CS(C)(=O)=O
",-0.4844,0.7657743653479999,4.426259688699009
"O=C1N=NC=C(NCc2ccccc2OC2CCCC2)[C@@H]1Cl
",3.5388,0.824418624545,3.4469790723368834
"CCNc1nc(-c2[nH]cc[nH+]2)nc(C)c1C(C)C
",2.14942,0.871243321541,3.8793581952226828
"COc1ccc(F)cc1C(=O)N(CCc1cccc(F)c1)C1CC1
",3.8207,0.780341149992,2.02202660421964
"C[C@](C#N)(OC(=O)c1ccccc1)c1ccncc1
",2.67738,0.784507640155,2.8608622708541334
"C[NH+](CC(=O)Nc1ccc(SC(F)F)cc1)Cc1cccs1
",2.7162,0.754556389068,3.6674792817041295
"C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)NC1CC1
",3.1492,0.8442834090539999,2.513480459278515
"COc1ccc(C)cc1-n1nnnc1SCC(=O)N[C@@H](C)c1ccc(Cl)cc1
",3.6022199999999995,0.5763642482010001,2.5867890965946785
"Cc1cnc2c(c1)nc(CCl)n2[C@H](C)Cc1ccc(C)s1
",4.65214,0.626120729403,3.2172616848326236
"CCOC(=O)c1cnn(C)c1NC(=O)COc1cc(C)cc(C)c1
",2.2311400000000003,0.8229699774539999,2.204850286507501
"O=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
",5.9105,0.31623500401500004,2.492093337810818
"Cc1cc(CNc2cc([C@H]3COCCN3)nc(C)n2)on1
",1.35444,0.888020141284,3.434320209636522
"Cc1ccc(F)cc1NC(=O)NCCCC[NH+]1CCCC[C@@H]1C
",2.49312,0.6917219719300001,3.9373642321714737
"C[C@H](C1CC1)N(C)C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",1.0245,0.806758636276,5.7728788444155965
"COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1
",3.591,0.7276076229180001,2.409700371158479
"CCC(CC)(CC(=O)Nc1cccc(Br)c1)C(=O)[O-]
",2.334,0.8728315769339999,2.6578534684113944
"Cc1cccc(C(C)C)c1NC(=O)c1cncc(Br)c1
",4.52822,0.857397327118,2.0279048863005293
"N#Cc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1
",2.42308,0.906979691271,2.6094440067775095
"COCCOC(=O)[C@@H]1COc2ccccc2C1
",1.4273,0.591705130161,2.515036842712819
"Cc1ccc2c(CC(=O)N[C@@H](c3ccccc3)c3ccccn3)coc2c1C
",4.89294,0.5204640199589999,2.7155345472059533
"C[NH+](C)[C@H](CNC(=O)Cc1ccccc1Cl)c1ccco1
",1.4775,0.857347116479,3.479083066840446
"CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
",3.3471,0.596008274169,2.3141875232310447
"NC(=O)c1cccc(C[S@](=O)Cc2cc(Cl)ccc2Cl)c1
",3.5412,0.882133005464,2.705844038831636
"CCC1CCC(NC(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)CC1
",1.3382,0.7162949279749999,4.0197954353489385
"COc1ccccc1[C@H]1CN2C(=O)CN(CCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21
",2.5904,0.646071585858,3.4294966665132707
"O=[N+]([O-])c1cccc(OCc2ccc(Cl)nc2)c1
",3.2222,0.475588449111,1.9330127110597888
"C[C@H]1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)[C@@H]1CO
",3.9835,0.8176176875390001,3.1105118824864193
"C[C@H]1C[C@H](C)CC2(CC[NH2+]C[C@@H]2c2ccc(Cl)cc2)C1
",3.8332,0.784691289409,4.850496263210243
"CSc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1
",2.2207,0.8021523463950001,2.470257005407412
"Cc1nsc(N2CCCN(CC3=CCCOC3)CC2)n1
",1.7053200000000002,0.8001511401629999,2.9742636441528454
"Cc1nc(CCC(=O)O[C@H](C)[C@H]2CCOC2)oc1-c1ccccc1
",3.55082,0.740434569253,3.302530461026608
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CCC(C(=O)c3ccccc3)CC2)C1
",1.3565,0.8193459611689999,3.6549636560376717
"COc1ccccc1N(C)C(=O)c1cc2c([nH]c1=O)CCCC2
",2.5389,0.945447429604,2.3651466368791603
"CCCn1cc(Cl)cc1C(=O)Nc1cc(C)c(Br)cn1
",4.26972,0.852776152706,2.5019166345522765
"COc1ccc(-c2c(C)nn(-c3ccccc3)c2/N=C/N2CCOCC2)cc1OC
",3.85692,0.444957539876,2.669967401438456
"CN(C)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)c(Cl)cc1Cl
",3.047,0.643800138338,2.7548144668294494
"O=C(NCC[NH+]1CCCCC1)C(=O)Nc1c[nH]c(=O)[nH]c1=O
",-2.8133,0.402900211609,3.8429265829932087
"CCNC(=O)c1csc(NC(=O)Nc2ccc(OCC)cc2)n1
",2.9355,0.75031054147,1.960029477115844
"CCO[C@H]1C[C@H](NC(=O)NCc2nnc3n2CCC3)C12CCC2
",1.3712,0.867989796902,4.0440051406379
"CNc1nnc(SCc2ccc(-c3ccccc3C#N)cc2)s1
",4.41078,0.668370590545,2.209776512353857
"C[C@@H]1CCC[NH+](CCCCNC(=O)C(=O)Nc2ccc(F)cc2)C1
",0.9754,0.5432395700429999,3.9161285231946183
"C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1cccc(OCC#N)c1
",2.28548,0.845541644429,4.079282381695963
"O[C@@](/C=C/c1ccccc1)(c1cccs1)C(F)(F)F
",4.2114,0.8592032787039999,3.0736832190882897
"CN(C(=O)C[C@H](O)c1ccccc1)[C@H](c1ccccc1)c1ccc(F)cc1
",4.4972,0.670051676598,2.7798101367046057
"Cc1cccc(CC(=O)N2CCN(c3nnc(SCC(N)=O)s3)CC2)c1
",1.31522,0.755145226769,2.2858421713763435
"C[C@H](CC[NH3+])CCC(=O)N1CCO[C@H](C#N)C1
",-0.21432,0.7453357251389999,4.281720561370564
"COc1cc2c(cc1OC)C1=C(C#N)C[NH+](CC(=O)[O-])CN1CC2
",-1.59752,0.7588404690180001,4.378230938055187
"COc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
",5.5295,0.55995469497,3.0374191797156187
"CC(C)(C)c1cc(C(=O)N/N=C2\C(=O)N(CCc3ccccc3)c3ccccc32)[nH]n1
",3.4306,0.612783628975,2.5407129693366635
"C[NH2+][C@@H](C[C@H]1CCCN(S(C)(=O)=O)C1)c1ccncn1
",-0.2274,0.8417383626970001,4.163060060168114
"COc1cccc([C@@H]2CCC[NH+]2Cc2cc(=O)oc3cc(C)ccc23)c1
",3.03002,0.727692427153,3.9618466113831934
"CC(C)=CCC/C(C)=C/C[NH+]1CCc2nc[nH]c2[C@@H]1C(=O)[O-]
",0.3344,0.761056829524,5.187141689698975
"O=C(COc1cccc2ccccc12)NC(=S)N1CCCCCC1
",3.4957,0.847716776171,1.9977110457482592
"Cc1c(C(=O)N2CC[C@@H](C(N)=O)C2)sc2ccc(F)cc12
",2.29622,0.926604090422,2.654381704614126
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C[NH+]2CCC(O)CC2)n1
",-0.43434,0.724889028055,3.6622987087041152
"COc1ccc(-c2nnc(SCC(=O)N(C)C3(C#N)CCC3)o2)cc1
",2.74198,0.729253661308,2.541422884528292
"CN1C(=O)[C@](CC(=O)N2CC=CCC2)(Cc2ccccc2)c2ccccc21
",3.3221,0.770951371925,3.082485837491108
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCOCC2)c1C
",1.73754,0.858629303791,2.7629855329774635
"CN1C(=O)C[C@H](NC(=O)N[C@H]2[C@@H](CO)[C@H]3CC[C@@H]2C3)[C@@H]1c1ccc(Cl)cc1
",2.318,0.737315349167,4.8204362808623165
"NC(=O)C[C@@H]1NC(=O)c2ccccc21
",0.3465,0.721589883212,2.6545659051322072
"COc1ccc(OC)c([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)nc([O-])c32)c1
",3.64222,0.453182157491,3.2699763549413365
"CC(C)Cc1ccc(CC(=O)NNC(=O)NCC(F)(F)F)cc1
",2.3203,0.725861315484,2.1805970930730894
"NC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O
",1.9171,0.79429042814,2.2469005435090916
"C[C@@H](CC[NH+](C)C)NC(=O)N1CCS(=O)(=O)CC1
",-1.6505,0.68647754549,4.102469458449735
"O=c1ccc2cc3c(-c4ccc5c(c4)OCCO5)coc3cc2o1
",3.9774,0.47922171234,2.421845371703993
"C[C@@H]1C[C@@H](C)CN(C(=O)Cc2csc(N3CCCC3=O)n2)C1
",2.3169,0.8595523852179999,3.1879570051608805
"CCc1nc2n(n1)CCC[C@H]2N[C@H](C)C(=O)NCc1ccccc1F
",2.109,0.844411216453,3.34424621291741
"CCOC(=O)Nc1ccc2nc(SC)sc2c1
",3.5866,0.842894371001,2.1265531203020953
"CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
",3.4736,0.455496842892,2.4007252420639364
"OC1(C#CI)CCCCC1
",2.0775,0.517359361036,3.3089781578843054
"CC(C)[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]
",-1.7528,0.6706710949069999,3.5915342173058833
"COC(=O)C[C@H]1CCCC[NH+]1CC(=O)Nc1ccc(F)cc1Cl
",1.4181,0.8031296045819999,4.076454539124136
"COC(=O)C1=C(C)[C@H](c2ccc(OC)cc2)NC(=O)N1
",1.4961,0.8280753333750001,2.8693746705066
"C[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cncn2)cc1
",2.9905,0.725115704235,3.4470277786782377
"S=C(NN=C1CCSCC1)NC1CCCCC1
",2.6662,0.595576228176,2.8202724279944023
"CC[C@@H](C)NC(=O)[C@@H](C)[S@@](=O)Cc1cccc(Br)c1C
",3.30942,0.831225696937,3.531323678884726
"O=C(Nc1ccc(OCc2cn3ccccc3n2)cc1)[C@H]1C[C@H]2CC[C@@H]1O2
",3.4193,0.73897647659,4.090032687134733
"CCS[C@@H]1CC[C@H]([NH+](C)Cc2ccc(OC)cc2O)C1
",2.0897,0.846836679259,4.564946387779606
"O=C(C[C@H]1S/C(=N/c2cccc3ccccc23)NC1=O)Nc1cccc(C(F)(F)F)c1
",5.1065,0.565639155722,3.1312945367595177
"CCC(CC)Oc1ccccc1CC[NH3+]
",2.0384,0.766429485328,2.851946305617105
"C[C@@H]1[NH2+]CC[C@H]1c1nc(-c2ccc3nccnc3c2)no1
",1.119,0.7712827142,4.034390419771057
"Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2[nH]1
",3.19082,0.6834344483849999,2.094391390816508
"Cc1ccc(CCC(=O)c2ccc(F)cc2F)c(C)c1
",4.39714,0.723123851556,1.8853171939928348
"CC[C@]1(c2ccc(NC(=O)C3(C#N)CCCC3)cc2)CCC(=O)NC1=O
",2.79348,0.808095023787,3.197258798528436
"COc1ccc2c(c1)CCC[C@H]2[NH2+][C@@H](CO)c1cnn(C)c1
",1.1031,0.880672229707,4.0791000395458505
"COCCn1c(SCc2c(C)nc3ccccn23)[nH+]c(C)c1C
",2.81386,0.648305558411,3.5150441516720585
"Cc1ccccc1OCCN(C)S(=O)(=O)N1CCOCC1
",0.8826200000000001,0.7940817655679999,2.132294207133602
"CCc1ccc(-c2noc(CN(C)c3c(C)noc3C)n2)cc1
",3.5402400000000003,0.7006297102660001,2.4692228498969104
"O=[N+]([O-])c1ccsc1Sc1cccs1
",3.869,0.587313664575,2.9530490472306
"CC1(C)Cc2c(sc3[nH]c(SCC[NH3+])nc(=O)c23)CO1
",1.1699,0.666427608535,3.7856215646222062
"COc1cccc([C@H](CNC(=O)Nc2cccc(C(=O)N(C)C)c2)[NH+](C)C)c1
",1.4043,0.6816213346019999,3.254078247949653
"Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H]1CC(=O)C12CCCC2
",3.94632,0.588162732405,3.68498769330537
"C[NH+](Cc1ccc(N2CCCC2)nc1)[C@H]1CCN(CC(F)(F)F)C1=O
",0.8597,0.863193992887,4.136851654799472
"N/C(Cn1cccn1)=N\OCc1ccc(C(=O)Nc2ccccc2)cc1
",2.6244,0.388140833566,2.2290740238766165
"CC[C@@H](CCO)C[NH2+][C@@H]1CCc2cc(N)ccc21
",1.2281,0.671952227272,4.308629470988372
"CNC(=O)c1cccc(N[C@H](C)Cc2ccc(C)s2)n1
",2.85422,0.883123016046,2.8236891959811263
"COc1ccc([C@@H]2c3ccc(O)cc3Oc3nc[n+](CCCN4CCOCC4)c(N)c32)cc1
",2.6737,0.435499917986,3.3466022893944007
"CCNC(=O)[C@@H](C)NC(=O)c1cc(C)nc2ccc(C)cc12
",2.10604,0.911623221824,2.4384810434907305
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccncc1)CC2)c1ccccn1
",2.3839,0.770266747154,2.334898720232891
"Cc1ccccc1OCC(=O)Nc1c(C)cnn1CC1CC1
",2.9274400000000003,0.884099744612,2.1849747219510256
"CC[C@@H](C)Oc1ccc(N)cc1
",2.4461,0.697812616861,2.207956520439083
"CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3ccccc3n2)CC1
",3.9504,0.546098940708,2.6425104910299666
"C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
",3.1612,0.857050519237,2.9152650307720234
"C[C@H](NC(=O)CCc1cc(Cl)cs1)C(=O)N1CCCC[C@H]1C
",3.2398,0.878426801207,3.2007838082361766
"Cc1ccc(C2=NO[C@@H](CSc3nc([O-])cc(-c4ccccc4)n3)N2)cc1
",2.92542,0.538988143681,3.632505176866436
"O=C(CNC(=O)c1cccs1)NNC(=O)c1cc2c(s1)CCCCC2
",2.2695,0.56534602659,2.33596277463818
"COc1ncccc1CS[C@@H](C)C(=O)[O-]
",0.4618,0.74477092977,3.366751011486878
"COc1ccc(CC[NH2+][C@@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)cc1
",1.7182,0.8135749252069999,3.5334581023306946
"Cc1cc(OCC(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1C(C)C
",3.46682,0.84330624683,2.194719689674409
"C[C@@H]1CN(C(=O)c2cc3ccccc3n2Cc2ccccc2F)C[C@@H](C)O1
",4.0781,0.6741200255159999,2.919670676165145
"CCN(CC)c1ncc(CN2CCO[C@@H]3CCCC[C@@H]32)s1
",3.1327,0.8241811785600001,3.423846316122193
"Cc1ccc(-c2ccc(/C=N/NOC(=O)Cc3nnc(N)s3)o2)cc1Cl
",2.96652,0.485031664851,2.9775099468441186
"COc1cc(Br)c(NC(=O)NC[C@H](O)c2ccc(F)cc2)cc1OC
",3.4605,0.663427373723,2.489264674988977
"Cc1cc2c(cc1F)C(=O)N[C@@H](c1cccc(Br)c1)N2
",3.75072,0.8091272565880001,2.9224765586184898
"Cc1cccc(C)c1O[C@H](C)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1
",4.6394400000000005,0.578200101743,2.3190455199471423
"Cc1cc(=O)c(C(=O)N[C@@H]2CCN(C)[C@@H]2c2ccc(Cl)cc2)c[nH]1
",2.51192,0.8967662494259999,3.3365478822815358
"CCC(CC)C(=O)Cc1cccc(F)c1F
",3.5126,0.7333150422589999,2.274669763362644
"Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(O)cc2)cc1
",1.64992,0.500947740363,1.845695061435373
"CC[C@@](C)([C@@H](O)Cc1c(C)cc(C)cc1C)[NH+]1CCCC1
",2.36266,0.855506382429,4.487973454902309
"CC[C@@H](C)N(C)C(=O)CC1CC[NH2+]CC1
",0.6068,0.743220175359,4.336795664394945
"CCOc1ccc(/C=N/NC2=NC(=O)CS2)cc1OC
",1.6468,0.665432187359,2.4323570909379963
"CC[C@@H](NC(=O)N1CCN(Cc2cc(C)on2)CC1)c1ccc(OC)cc1
",2.97012,0.835894141402,2.644797064725413
"Nc1ccc(Br)c(N)c1F
",1.7526,0.638316743798,2.6353391891607205
"C[NH+]1CCN([C@@H]2CC[NH+](Cc3ccc(Cl)cc3)C[C@H]2O)CC1
",-1.3116,0.680971652817,5.4193273012232765
"Cc1nc(C)c(C#N)c(SCc2cccc(CSc3nc(C)nc(C)c3C#N)c2)n1
",4.82824,0.385706649158,2.797672933837092
"Cc1cccc(CN(C2CC2)S(=O)(=O)c2ccc(CC#N)cc2)c1
",3.4144,0.792971924763,2.167969198938355
"C[C@@H](C[NH2+]C1CC1)CN1C(=O)C(=O)c2cccc(F)c21
",0.7169,0.820141001943,3.9002283768003063
"CC[C@@H](CC1CCCCC1)C(=O)Nc1ccc(F)c(C(N)=O)c1
",3.8597,0.8084836237899999,2.600152940047039
"CCCCN(CC)Cc1cc(NC)cc[nH+]1
",2.1644,0.76840167615,3.665733090732948
"O=C1NC(=O)C(c2c[nH]c3ncccc23)=C1Cl
",1.1692,0.752376103671,2.638220427994403
"Cc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1
",2.7091,0.7641128239370001,2.3947962586944307
"COc1ccc(N)c(SCc2noc(C3CC3)n2)c1
",2.8301,0.664240630271,2.438720738396311
"O=C1COc2ccc(NC(=O)c3ccc(Cl)s3)cc2N1
",2.9847,0.886964988273,2.218565188103989
"Cc1cccn2nc(N3CC[NH2+]C[C@H]3C(=O)N(C)C)nc12
",-1.12208,0.8002624575280001,4.131896365406288
"C[C@H](C(=O)NCc1ccccc1)[S@@](=O)Cc1ccccc1Cl
",3.2936,0.8649312041539999,2.795921025011996
"Cc1c([C@@H]2CCCN2Cc2c(F)cccc2Br)cnn1C
",3.96722,0.804864894614,2.9720674214688683
"Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1
",4.7216,0.432131200984,2.211704068346897
"NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
",0.3779,0.678030520411,3.6157519072513074
"Cc1cnn(C[C@H]2CCCN2C(=O)c2ccc(-n3ccc(C)n3)cc2)c1
",2.99044,0.720125945459,2.882266714229173
"CC(=O)Nc1ccc(F)c(NC(=O)C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1
",-0.0956,0.588832349898,3.7727383580961753
"COc1ccccc1/C(C)=C/C(=O)N(C)Cc1c(C)noc1C
",3.36194,0.7790874993960001,2.41683427846834
"Cc1noc(C)c1CC(=O)NCc1ccc(NC(N)=O)cc1
",1.64094,0.785925183484,2.030849712798357
"CCOc1ccc2ccccc2c1C(=O)N1CCCSC[C@H]1C[NH+]1CCCCC1
",3.255,0.803765999419,3.857135956241489
"CC1CC[NH+]([C@@H](C)CNC(=O)CCS(C)(=O)=O)CC1
",-0.7594,0.706566137068,4.272655181864692
"CC[C@@H](Nc1ccccc1)C(=O)N1CCC2=C(CN=N2)C1
",2.8293,0.91761358652,3.4292266409101666
"C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1ccc(Br)s1
",2.9912,0.8437903302869999,2.691121604116546
"[NH3+][C@@H](CCCC(=O)[O-])c1cnc2[nH]ccc2c1
",-0.2339,0.770916965624,4.265715806606068
"COc1ccc(F)cc1NC(=O)N(C)C[C@@H]1CCC[NH+](C)C1
",1.2227,0.8889247461059999,3.9182642622084334
"CCN1CC(=O)Nc2cc(C(=O)N[C@@H](C)Cc3cccc(F)c3)ccc21
",2.9651,0.858495916387,2.7597753422586777
"O=C(NCC(F)(F)F)c1cnc(Cc2ccccc2)s1
",3.026,0.932482770477,2.2296204657211085
"O=C(NCc1nnc2n1CCCCC2)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.3686,0.859194081144,3.4386178914498617
"O=C(NC[C@H](c1ccccc1)N1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
",0.3416,0.687683781367,3.3635594080629847
"N#C/C(=C\c1cccnc1)C1[NH+]=c2ccccc2=[NH+]1
",-2.57112,0.605400558059,4.248214602865176
"CC[NH+]1CCN(c2ccc(C(=O)N(CC[NH+](C)C)c3ccccc3)cc2)CC1
",0.2027,0.7352615069699999,3.767815044662664
"CCC(CC)N(CCOC)c1cccc(F)c1C#N
",3.3387800000000003,0.7436114377799999,2.5612625529919733
"C[C@@H](CC[NH3+])NC(=O)CC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",2.5098,0.8027176903290001,5.776345463837112
"CC(C)([C@H](N)CCS(C)(=O)=O)[NH+]1CCCCC1
",-0.4042,0.735478937333,4.647388114298376
"CC(C)[C@H](C#N)N1CCN(C(=O)c2cccn2Cc2ccccc2)CC1
",2.84238,0.827205782464,2.827017591568051
"O=C(c1cccnc1)N1CCc2nc(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)[nH]c(=O)c2C1
",2.4257,0.7288057130969999,3.3350652701636334
"O=C1C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ncccn1
",2.2522,0.8176342251809999,2.744422845197682
"CC(C)CCNC(=O)CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O
",2.2969,0.766781773898,3.1540637576454515
"O=C1c2ccccc2[C@@H](Br)CCC1(Br)Br
",4.5852,0.442498800287,3.527714238503764
"Cc1ccc(NC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
",4.18282,0.682808206885,1.8391488479460616
"Cc1cc(N2CC[C@H](N[C@H]3CC[NH+](C4CC4)C3)C2=O)n(C)n1
",-0.75698,0.8038575828069999,4.977009647908848
"Cc1nccc(C2CN(S(=O)(=O)c3cn(C)cn3)C2)n1
",0.30662,0.8319667459219999,2.8188047464403887
"CCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
",3.5410000000000004,0.785613414374,2.287828043669656
"C[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)N1CCOCC1
",1.0047,0.891191165628,2.6085002742599617
"CCCNC(=O)Nc1ccc(-c2noc(-c3ccsc3)n2)cc1
",3.9966,0.7156062161669999,2.1313576834215944
"CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C[C@@H](c1cc(Cl)ccc1O)[NH2+]2
",3.5003,0.717038433291,4.104300766736768
"COc1ccccc1C[C@@H](C)[NH2+][C@@H](C)C(=O)N1CCc2ccccc21
",2.1674,0.8795297042299999,3.485424327760313
"Cc1nnc([C@H]2CCC[NH2+]2)o1
",-0.22368,0.628179089595,4.956839945678127
"c1ccc(-c2noc(CCCn3cc[nH+]c3)n2)cc1
",1.985,0.7038426207330001,3.153673235022492
"C=C(C)CN(CC)C(=O)CS(=O)(=O)c1ccc(O)cc1
",1.5905,0.816358013821,2.352577624128738
"C[C@H](NC(=O)c1cccc(I)c1)c1ccc(Cl)cc1
",4.4356,0.744458919324,2.166535468725444
"O=C([C@@H]1CCC[NH+]1Cc1ccc2c(c1)OCCO2)N1CCOCC1
",-0.1361,0.863272416229,4.104463317025477
"C[C@H]1CCC[NH+]1C1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
",2.3889,0.6421304838549999,4.2466745280294615
"Cc1nc(NC(=O)c2sc3cccc(F)c3c2Cl)sc1C
",5.01944,0.681896612759,2.37245635252766
"COCC(=O)Nc1nc(-c2cccs2)cs1
",2.4565,0.91099975434,2.092801652605857
"c1ccc(-c2nc(C[NH2+]C[C@H]3CCCN(c4ncccn4)C3)cs2)nc1
",1.9751,0.7251118499670001,3.6267313769510654
"CCN[C@@]1(C#N)CCC[C@H](Oc2cccc(OC)c2)C1
",2.88848,0.889490055869,3.282066682493156
"Cc1cc(NC(=O)C[C@@H](C)[NH2+][C@H](CO)c2cc(F)c(F)c(F)c2)no1
",1.41442,0.659676736527,4.081591073028301
"Cc1cccc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)c1
",3.46032,0.463075972703,2.453904831962048
"Cc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCOCC4)cc3s2)cc1
",2.87792,0.699661972413,2.137295429278048
"C[C@H](Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",3.47,0.6907343094030001,2.732387538658944
"Cc1noc(C)c1COc1ccc(F)c2c1C(=O)C[C@H]2C
",3.69944,0.840198566378,2.9503838266300413
"O=C(C[NH+]1CCCN(CC(F)F)CC1)Nc1cc(Cl)ccc1Cl
",1.7876,0.8388187750120001,3.9213031804316536
"Cc1ccc(C(N)=O)cc1NCc1cccc2cn[nH]c12
",2.58232,0.684782925018,2.2353366973552458
"CC(C)(CNC(=O)C(=O)c1cnn(-c2ccccc2)c1)[NH+]1CCCCC1
",1.0186,0.608830140726,3.4984677431019136
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(C3CC3)[C@@H](C)c3ccco3)c12
",4.11292,0.657429417804,3.1728185712189187
"C[C@@H](NCc1cc([N+](=O)[O-])ccc1O)c1cccc(-n2cncn2)c1
",2.7319,0.525527199851,2.808113787052664
"COc1ccc([C@H]([NH2+]CCC2CCN(C(C)=O)CC2)C(C)C)cc1
",2.6043,0.8312330419889999,3.421990754358287
"Cn1c(=O)c2cn(S(=O)(=O)c3ccccc3)nc2n(C)c1=O
",-0.3293,0.667066418125,2.479354895648296
"CCc1ccc(C(=O)N(C)[C@@H](C)C2CC2)o1
",2.7125,0.77923891999,2.8592315104895167
"C[C@H]([NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)NC1CCCCC1
",3.7006,0.550207576232,3.5106767945719803
"O=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCCC1
",1.4085,0.465998894453,2.0756067294573715
"Cc1cccc(-[n+]2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3n[nH]c(C)c3c2N)c1
",3.03024,0.376630189938,3.947735879932449
"O=C(Nc1nc2ccccc2nc1N1CCCC1)C1(c2ccc(Cl)cc2)CC1
",4.5537,0.675899058732,2.3198007070558244
"CCc1sc(C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1C
",3.63226,0.813578160436,2.199847781349053
"C=C[n+]1c(N)n(Cc2ccccc2)c2ccccc21
",2.6598,0.70986026625,2.5850830693986424
"O=C1NC2(CCCCC2)C(=O)N1CN1CCC[C@H]1c1ccc2c(c1)OCCCO2
",3.197,0.7789338591249999,3.4914891629074543
"C[NH+](C)CCn1ccc(NC(=O)NNc2nc3ccccc3s2)n1
",0.7859,0.5051415263979999,3.283299024725803
"CN(C)C(=O)C[C@H](C[NH3+])N(C)Cc1cccnc1
",-0.3978,0.7760144365870001,3.456687727680505
"C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccccn2)C[C@H](C)O1
",0.2504,0.857556918516,3.019406002435419
"COc1cccc(NC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1
",1.386,0.649732337461,3.132167602625655
"CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Cl)cc(=O)n21
",3.9566,0.475887556686,2.550922934371627
"CC[C@](C)(NC(=O)c1cc(F)ccc1C)C(=O)[O-]
",0.78252,0.874808252518,3.0199358455201115
"Cc1[nH]c2ccc(C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)cc2c1C
",2.2521400000000003,0.557313359003,2.073562269530328
"CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)N(C)Cc1cnccn1
",3.0244,0.875920267394,2.800552637251512
"C=CCN1C(=O)/C(=C/c2cn(CCC)c3ccccc23)C(=O)N=C1[O-]
",1.7058,0.477351389403,2.9582751922205985
"CCN(Cc1ccccn1)C(=O)c1ccc(-c2nc(C)no2)cc1
",3.10232,0.7123952032809999,2.150617419374633
"CCOC(=O)c1cccc(NC(=O)CN2C(=O)CSc3ccccc32)c1
",2.9407,0.811793765264,2.0404078678420365
"Cc1cc(N)ccc1S(=O)(=O)N1CCc2ccccc21
",2.32862,0.8637401048469999,2.0603339272595704
"O=C(c1cc2n(n1)CCCN(Cc1cccc3nsnc13)C2)N1CCCC1
",2.5297,0.695233297611,2.725585961838023
"Cc1ccc(C(=O)NCc2nc(-c3ccccc3)n[nH]2)s1
",2.77162,0.773302890453,2.182708941995852
"C#CCN1CCN(CC(=O)NCc2c(C)nn(-c3ccccc3)c2C)CC1
",1.35614,0.794167662667,2.307490197602256
"C[NH+]1CCc2c(nc(C3CCN(C(=O)[C@H]4CCCO4)CC3)[nH]c2=O)C1
",-0.7743,0.7696559039699999,4.3777479734807905
"CCOc1cccc(CNc2c(C(=O)OC)c(=O)[nH]c3ccc(Cl)cc23)c1
",3.9789,0.604399717063,2.206536285724661
"O=C(CSc1nnc(-c2cccnc2)o1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",2.5721,0.634753602193,3.1042124979350887
"CCn1c(CC[C@@H](C)C=O)nc2ccccc21
",2.8238,0.7352220018889999,2.6966581142983763
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)Nc1ccc(OC2CCCC2)cc1
",3.3828,0.814379115098,3.076238083757554
"C[NH+](CC(=O)N1CCOCC1)CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1
",0.5268,0.796613240729,3.762415398689553
"O=C([O-])C[C@@H]1C=CS(=O)(=O)C1
",-1.3153,0.55106774065,4.264821709603856
"CC(=O)N1CCN(CCNc2ccc(Cl)cc2[N+](=O)[O-])CC1
",1.8242,0.663860308491,2.061034328182973
"CC(C)[C@@H](C)NC(=O)CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
",0.6167,0.7814876676960001,2.480604985829034
"O=C([O-])[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1
",0.2833,0.775020686825,3.8782150525288714
"CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)Cl
",3.4602,0.61377579181,3.5714033579108926
"Cc1ccc(CNC(=O)CCCCn2c(=S)[nH]c3ccsc3c2=O)cc1
",3.91571,0.461113715133,2.3042463293805007
"Fc1ccc(-c2ccc(CNc3nnn[n-]3)o2)cc1
",1.84,0.774052287822,3.281181910557484
"N#Cc1cc(Cl)nc(NNC(=O)/C=C/c2ccco2)c1
",2.35618,0.5122837631480001,2.7886210585493334
"O=C(CN1C(=O)CSc2sc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCC1
",2.4202,0.7552751688770001,2.6985925446626635
"CC(C)(COC(=O)C1CCN(C(=O)c2ccccn2)CC1)c1ccccc1
",3.4548,0.7444261585680001,2.2035451426572017
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc(-n2cncn2)cc1
",1.5018,0.741822360176,2.4963192751798933
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)c1cc2c(cc1O)OCO2
",1.4404,0.8682541994349999,3.9773843855327016
"Cc1ccccc1-c1nc(C(=O)O[C@H]2CC[C@@H](S(C)(=O)=O)C2)cs1
",3.24102,0.7654548762819999,3.254657181937106
"CN(C(=O)CSC(=S)N1CCCCC1)C1CCCCC1
",3.2815,0.7333695467110001,2.3996194391161345
"C[C@H](CC1CCCC1)C(=O)Nc1cccc(NC(N)=O)c1
",3.3321,0.762286355865,2.5035041880920765
"Cc1sc(-c2cccc(O)c2)nc1-c1ccc(F)cc1F
",4.76932,0.706887820686,2.1696929033526384
"O=C(/C=C/c1ccc(Cl)cc1)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
",5.2572,0.4840203159350001,2.3297006266793208
"Cc1ccc(CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1
",3.3564199999999995,0.373986167103,2.430673367447474
"NC(=[NH2+])c1c(F)cccc1Oc1ccc2c(c1)CCCC2
",1.9612,0.672436563213,2.5989505435090923
"Cc1ncsc1CCC(=O)N1CCCO[C@@H](Cn2cccn2)C1
",1.89832,0.842937066662,3.133641695787567
"Cc1cc2c(SCC(=O)N[C@H](C)C(=O)N(C)C)ncnc2s1
",1.68472,0.66845956173,2.9731641204138093
"NS(=O)(=O)c1ccc(F)c(C(=O)N2CCO[C@@H](Cc3ccccc3)C2)c1
",1.5568,0.8822720071529999,2.5874438354093634
"CCc1ccc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1
",2.8798,0.8735972500329999,2.279581704356275
"NC(=O)[C@@H]1CN(CC(=O)NC[C@H]2CCN(c3ccccc3)C2)CCO1
",-0.1848,0.770042134325,2.9733325888654054
"O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1
",3.1791,0.736159901665,2.9741059558343017
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)c2ccccc2OC)C1
",2.7466,0.7966133681309999,2.6626846021349504
"O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nncn2c1
",1.7528,0.7850989485780001,2.3161145997903065
"O=C(/C=C/c1cnn(Cc2ccccc2)c1)NCc1nnc2ccccn12
",2.3037,0.537560686023,2.4012311541457136
"C[C@@H]1CCC[C@@H](CC(=O)NCc2cc[nH+]c(N3CCO[C@H](C)C3)c2)C1
",2.5584,0.889533921569,4.22842660878459
"N#CCN(CC#N)C(=O)CC[C@H]1Cc2ccccc2NC1=O
",1.45336,0.839899383655,3.1930877184286954
"CN(CC1CCC1)C(=O)c1c(O)cccc1O
",1.9699,0.846197353707,2.1901889898673126
"COc1ccc(-n2c(=S)[nH]c3cc(C)cnc32)cc1OC
",3.40871,0.738099321246,2.3442412736264315
"O=[N+]([O-])c1cccc(-c2csc(N/N=C\c3ccccc3O)n2)c1
",3.8699,0.4035998537160001,2.301769258839517
"CC(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cc(Cl)c(Cl)s1
",3.1243,0.835915351025,3.0382918127215
"CCNC(=O)[C@@H]1CCCN(C(=O)NCCCc2nnc3n2CCCCC3)C1
",1.4948,0.743193352662,2.9034639439999843
"CCC([NH3+])(CC)c1nnc2ncccn12
",0.3815,0.806229841715,3.695608942979741
"O=C(c1cnc2cccnn12)N1CCC2(CC1)c1ccccc1C[C@H]2O
",1.8203,0.73320036375,3.616457898508856
"CCOc1ccc(N[C@H](C)C(=O)NCc2cccs2)cc1C
",3.57202,0.8003112095630001,2.4605390831929626
"COC(=O)c1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1
",4.0174400000000015,0.704181744805,2.0106661812315885
"Cc1noc(CCCNC(=O)N2CCS[C@H](C)[C@H]2C)n1
",1.84602,0.864624327112,3.561966378849432
"Cc1cccc(C2(CNC(=O)CCS(C)(=O)=O)CCCCC2)c1
",2.74782,0.863374099144,2.3515469845122947
"Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)n1N
",2.07302,0.669545726738,2.4966513138632447
"CCSCc1cccc(SC(=O)N(C)C)c1
",3.7134,0.7434198553620001,2.4912481256979824
"CN1C[C@]2(CCC[NH+](Cc3cccc(Oc4ccccc4)c3)C2)OC1=O
",2.4784,0.917586108852,4.4724223138814985
"O=C(c1ccccc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
",2.7747,0.860884376041,2.525469706884373
"Cc1nc(C)c(C(=O)N[C@H]2CCCN(c3cccc(F)c3)C2)o1
",2.82934,0.939053798619,2.804667222591417
"CCC(=O)c1ccc(OC[C@@H](O)Cn2cnc3cc(F)ccc3c2=O)cc1
",2.5682,0.645242173189,2.641261421421348
"Cn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21
",2.3735,0.702969071902,2.596066581139109
"C[C@@H]1CC[C@@H](CO)CN1C(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",2.0086,0.8134011885920001,3.3316550837575534
"COc1cccc([C@@H]2CCCN2C(=O)c2occc2Br)c1
",4.0280000000000005,0.8093548243950001,2.7384643836592204
"COc1cc(C)c(Br)cc1S(=O)(=O)NC1CCCCCC1
",3.76722,0.790321916301,2.1408030368777915
"COc1ccc(C[NH2+]C[C@H]2CCN(c3ccc(F)cc3)C2)cc1O
",2.1298,0.855670670661,3.3429512595247615
"CC(C)[NH+](CCC(=O)N1CCC[C@H]1C)C[C@@H]1CCCCO1
",1.2498,0.809921755475,4.31638744154077
"Cc1ccccc1COn1nnc2ccccc21
",2.36852,0.704626988215,2.111024714816299
"Cc1cccc(N(Cc2ccc(Br)cc2)S(C)(=O)=O)c1C
",4.03214,0.78773996313,2.0054452398653666
"O=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1cccc2cccnc12
",3.8817,0.378916894326,2.4361103824806687
"CC(C)[C@@H](NC(=O)N(CCO)Cc1ccccc1)c1nc2ccccc2[nH]1
",3.4641,0.5859392644870001,2.6991962655246127
"COc1ccccc1C[C@H](C)[NH2+]C1CCC(OC(C)C)CC1
",2.9258,0.833034006796,3.671615261853013
"CCCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
",3.3007,0.386118208654,2.4764350900631324
"CCOc1ccc2c(c1)C=C(C(=O)N1CCC[C@@H]([NH+](C)C)C1)CO2
",0.9966,0.907672958979,3.758056236900327
"NS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl
",1.358,0.5504704230799999,2.35422013207525
"CC(C)[NH2+]C[C@@H]1CCCO[C@H]1c1ccccc1
",2.1261,0.851430393321,3.7842564510128365
"COC(=O)C[C@H]1CN(Cc2cn[nH]c2-c2cccc(C)c2)CCO1
",2.14902,0.854478530711,2.857984704340817
"C#CCN(CC(=O)[O-])C(=O)CCNC(=O)C(C)(C)C
",-1.2495,0.642598316771,3.196023825785113
"C#CCOc1ccc([C@@H](C)[NH2+][C@@H](CO)c2cc(F)c(F)c(F)c2)cc1
",2.4739,0.594845576307,4.005845883179786
"CCOCCNC(=O)CNc1cccc(C#N)c1
",1.12288,0.7172553397429999,2.022407281195536
"Fc1ccc(NC[C@H]2Cc3ccccc3S2)c(F)c1F
",4.2328,0.816237233041,3.013123319752092
"COC(O)(OC)c1ccc(C=O)cc1C
",1.20292,0.606326198632,2.9510438880346856
"CS(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(N)=O)cc2)CC1
",0.3245,0.8234157959909999,1.9649221905562533
"Nc1cc[n+](Cc2ccccc2)cc1
",1.6046,0.71381512843,2.2015927808140887
"O=C1c2ccccc2C(=O)N1OCC[n+]1ccc(Cc2ccccc2)cc1
",2.7927,0.4992280998,2.518912135158372
"COC(CN(C(C)=O)[C@H]1CCCc2c1[nH]c1ccc(C)cc21)OC
",3.32112,0.840448284279,3.2371012021194816
"C#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(OC)c(OC)cc21
",2.8809,0.4736421427350001,2.455437571093876
"COCCn1cnnc1S[C@@H](C)C(=O)c1ccc(C)cc1
",2.59642,0.579577216715,2.6476379560190644
"CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccncc1
",3.71492,0.6835118374019999,2.9233393620410557
"CC[C@@H](C)NC(=O)[C@H](C)S(=O)(=O)Cc1ncoc1C(C)C
",2.016,0.835039367993,3.697278924169885
"Cc1cccc(C(=O)N[C@H](C)C2[NH+]=c3ccccc3=[NH+]2)c1
",-2.44638,0.608078117624,3.999512075966912
"O=C(NCCC1=CCCCC1)N1CCC(n2cncn2)CC1
",2.5151,0.868150576999,2.633945605707467
"C=C(C)COc1ccc2c(C)c(CC(=O)[O-])c(=O)oc2c1
",1.34872,0.619001070924,2.7736444301487677
"CCN(CC)C(=O)CCC(=O)NC1(c2nccs2)CCCC1
",2.6772,0.835541427026,2.7174040023480472
"Cc1cccc(-n2c3c(c(=O)[nH]c2=O)CN([C@@H](C)c2ccccc2)CN3)c1C
",3.0888400000000003,0.7279177223569999,3.0604257080844555
"Cc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c1[N+](=O)[O-]
",3.69802,0.600729176459,2.8994098587588955
"O=C([O-])c1sccc1Oc1ccc(NS(=O)(=O)Cc2ccccc2)cc1
",2.8458,0.666605364364,2.468562753496924
"COCCCN1C(=O)N(Cc2cc(=O)c(OC)co2)C(=O)C12CC[NH2+]CC2
",-0.4549,0.526624057911,4.057558992271551
"CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)NCCc2c(F)cccc2F)O1
",1.4423,0.819525508941,3.2628492276613934
"C#CCN1CC[NH+](CCCCCOC)CC1
",-0.3632,0.4876552924100001,4.16192874290686
"COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1c(C)noc1C
",2.79246,0.8415426016600001,2.4935550465070104
"COc1cc(OC)cc(C(=O)N(c2ccc(C)cc2)[C@H]2C=CS(=O)(=O)C2)c1
",2.96972,0.781002869629,2.9402659558343025
"CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
",4.9904199999999985,0.297843653604,2.313529650115324
"C[C@H](NC(=O)NC[C@H]1CC[C@H](C(=O)N(C)C)O1)c1ccc(C(C)(C)C)cc1
",2.9801,0.82287125557,3.3829321036767386
"c1ncc(CS[C@@H]2CCC[NH2+]C2)s1
",1.1021,0.828826630044,4.96668719962641
"C[C@H](C(=O)NC1CCCC1)N1CCn2nc(CCC(=O)[O-])cc2C1
",-0.1715,0.805572940534,3.429497187126572
"O=C(Nc1ccc(F)cc1)N[C@@H]1CCCC[C@H]1CO
",2.4983,0.7859466683409999,2.642921962879948
"Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)C1
",3.3682,0.856718579624,4.432944455732151
"CNC(=O)CC[NH+]1CCC(OC)CC1
",-1.1838,0.6334007534139999,4.296166976224683
"COc1cccc(CN[C@@H]2CC[NH+](Cc3ccccc3)[C@@H](C)C2)c1
",2.4208,0.8528959871430001,3.8885596051693945
"COC(=O)C(C)(C)C[NH+](C)CCO
",-1.3074,0.559208409186,4.614281282466648
"NC(=S)[C@@H]1CN(CC2CCCCC2)CCO1
",1.5536,0.7692621805650001,3.0215438539599986
"O=C(CCc1ccc(Cl)cc1)N1CC[NH2+]CC1
",0.6782,0.8602165800020001,3.025076314964574
"N#C/C(=C\c1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1
",4.60618,0.56772621384,2.2135633771975503
"Cn1cnc(CNC(=O)Nc2cc(Cl)ccc2Oc2ccc(Cl)cc2)n1
",4.2359,0.653529380558,2.3454199260540967
"Cc1cc(C)cc(C[S@](=O)CCC(=O)N2CCc3ccccc32)c1
",3.53154,0.8147107826710001,2.9022926622396934
"CC(C)c1[nH+]ccn1CCC(=O)N[C@H](C)c1cccc2ccccc12
",3.8463,0.707146837327,3.4374838845607893
"Cc1nc(NC(=O)c2csc(C#CCN)c2)sc1C
",2.38394,0.8352380168800001,2.7935784065143583
"Cc1ccc(C(=O)NC2C[C@H](C)C[C@@H](C)C2)c(NN)c1
",2.83512,0.582659810974,2.996150539688593
"Cc1ccc(O)c(NC(=O)Cn2nc3n(c2=O)CCCCC3)c1
",1.42392,0.8469041121170001,2.3032756309619984
"C[C@@H](CCOc1ccccc1)C(=O)N[C@@H](C)C(N)=O
",1.0816,0.7831993707889999,2.6317715684026286
"Nc1cc(-c2nc3cc(Br)c(F)cc3[nH]2)c(F)cc1F
",3.9919,0.634171682058,2.553469641545284
"CC(C)Oc1ccc(C(=O)N(Cc2ccccc2F)C[C@@H]2CCCO2)cc1
",4.4343,0.691423730116,2.5175167450450933
"CC(=O)NC[C@H]1CCCN(C(=O)[C@H](C)Oc2ccc(F)c(F)c2)C1
",2.1068,0.89661509173,2.8733447510843764
"CN1C(=O)/C(=C/c2ccc(O[C@H](NC(=O)c3ccco3)C(Cl)(Cl)Cl)cc2)SC1=S
",4.6157,0.27225537087,3.2107579924405836
"C[NH+](C)CCN(Cc1cccc(F)c1)C[C@@H]1CCCO1
",0.9512,0.813049062709,3.543610769144804
"CCc1noc(CC)c1CC(=O)N1c2ccccc2C[C@H]1C
",3.3197,0.854063977473,3.0496728300912275
"O=C1C[C@H]([NH+]2CCC(c3ccc(O)cc3)CC2)C(=O)N1Cc1ccccc1
",1.4822,0.815095020614,3.6587183818698064
"C#CCSc1nc2ccc(OCC)cc2[nH]1
",2.6869,0.647539565045,2.4606217194954887
"Cc1[nH+]c(SCc2cc(=O)n3ccsc3n2)n(C2CCCCC2)c1C
",3.78594,0.63256091933,3.4517300823304886
"Cc1ccc(CN(Cc2ccco2)C(=O)c2csnn2)s1
",3.34362,0.710091350142,2.6187901525885384
"C[C@H]1COC[C@H](C)N1Cc1ccccc1OCc1ccccn1
",3.2698,0.834415772639,3.018311797304388
"CC(C)(C)OC(=O)N1CCC[C@](Cc2ccccc2)(C(=O)[O-])C1
",1.9963,0.858881187343,2.9857637230140717
"CCn1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)n1
",1.4431,0.729349500511,3.328845741671148
"Cc1ccc(/C=C(\C#N)C(=O)Nc2nccs2)o1
",2.5902,0.676606832254,2.5178416703358066
"O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)NCc1ccccc1Cl
",1.6026,0.791333331955,2.138928795846116
"Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
",4.44111,0.556958020793,2.939621637136634
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2nc(NC(=O)NC3CCCC3)sc2C1
",5.02252,0.517552112515,2.625859992766541
"Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
",5.2160199999999985,0.206839240069,2.5341896886488233
"COc1cccc(CNC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)c1
",2.3924,0.852789995449,2.6024873034808054
"CN(CCc1ccccn1)c1ccc(C(=O)N2CCC[C@@H](Cn3ccnc3)C2)cn1
",2.9044,0.600689046097,3.0538082225386685
"C[C@@H]1CC[NH+](Cc2ccccn2)[C@H](C)C1
",1.2849,0.7785447471789999,4.66743371502546
"COc1ccc(N2C[C@H](NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1OC
",1.5697,0.760712162198,2.7889796062147028
"Cc1nnsc1[S@](=O)c1ccc(C(F)(F)F)cc1
",3.03202,0.8447286539390001,3.3431407889049938
"C[C@@H]1SCCC[C@H]1N[C@@H](C[NH+](C)C)c1ccccc1
",1.7459,0.8606891486700001,4.415101239209388
"O=C(Nc1ccc2c(c1)COC2)[C@@]1(O)CCSC1
",1.5233,0.8590735836310001,3.4217634673254755
"CCOC(=O)[C@]1(CC)O[C@]1(CC)c1ccccc1
",3.034,0.587001567589,3.5090223940652936
"O=C(NC[C@H](O)c1ccc(F)c(F)c1)c1cc(-c2cccs2)on1
",3.1447,0.7311248805509999,2.780609404321142
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1cccc([N+](=O)[O-])c1
",4.1897,0.130109207746,2.303888150313581
"O=C(OCc1cccc(F)c1)c1n[nH]c2ccccc12
",3.059,0.7353920050399999,1.915639402818492
"CN(C)c1cc(CNC(=O)[C@H]2CCC(=O)N2)cc[nH+]1
",-0.5385,0.796850924126,3.988216455663035
"O=C(NCC1CC1)[C@H]1NC(C2=CC3=CC=N[C@H]3C=C2)=NO1
",0.6476,0.810015370661,4.716253125706053
"CN1C(=O)C[C@H]([NH2+][C@@H]2CCCC2(C)C)c2ccccc21
",2.2363,0.883438710367,4.1714419282999815
"COc1ccc(-c2ccnc3nc(-c4cccnc4)nn23)cc1
",2.8619,0.577675112859,2.185214207362975
"C[C@@H](C1CC1)N(C)C(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
",2.5516,0.857026994964,3.1279197802348215
"COc1ccccc1CN[C@@H](C)C(=O)N1CCc2ccccc21
",2.7626,0.917956599483,2.4043204662708137
"C[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1
",0.4005,0.515785326163,4.540172234591784
"COc1cccc(C(=O)N2CCn3cccc3[C@@H]2c2ccccc2)n1
",3.1371,0.729759196135,2.7515724314374133
"O=C(C[C@H](O)c1cccc(F)c1)N[C@H](Cc1ccccc1)C(F)(F)F
",3.539,0.7607038582790001,2.9761054149523627
"CC(C)CO[C@@H](C)c1noc(CN2CCOC[C@@H]2C2CC2)n1
",2.414,0.770736034571,3.606818791761377
"[NH3+][C@@]1(C(=O)[O-])CCC[C@H](Oc2ccc([N+](=O)[O-])c(F)c2)C1
",-0.2141,0.628761283168,4.143983981218098
"Cc1cc(C)c(S(=O)(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1
",4.7458800000000005,0.439342775704,2.544991820183318
"Cc1ccc(N2C[C@H](C(=O)NCc3cc(-c4ccccc4)on3)CC2=O)cc1C
",3.62774,0.704359407973,2.642486064729741
"CC(C)n1cccc1C(=O)NCc1cn[nH]c1N
",1.3043,0.769131112186,2.7210166567611456
"CC[NH2+]CCC(C)(C)c1ccc(F)cc1
",2.0767,0.7196558504880001,3.226100098166018
"C[C@@H]1CCCCN1c1[nH]c2ccc(N)cc2[nH+]1
",1.943,0.741035634345,4.045172478505597
"CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccccn1
",0.4332,0.709532918173,2.451530712668728
"COc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(C)cc3)C2)cc1[N+](=O)[O-]
",3.31062,0.634172518956,2.4377958343768142
"O=C(c1cccnc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1
",0.5701,0.823052292631,2.105881731015792
"C[C@H]1CCCCN1C(=O)Cn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21
",3.5064,0.686699375688,2.568265833532326
"Cn1c(=O)c2nnc(N3CCOCC3)nc2n(C)c1=O
",-1.7412,0.648161220111,2.5149130481386908
"C[NH+](C)c1ccccc1N[C@H]1CCc2cc(N)ccc21
",2.1442,0.7493766474770001,3.6275743318978417
"COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)C3=COCCO3)nc12
",0.6792,0.7577491312989999,3.512742358599155
"Cc1cc(C)cc([C@H](C)NC(=O)c2cnc3c(C)cccn3c2=O)c1
",3.11076,0.789503717706,2.7067797251562027
"O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2[nH]cc[nH+]2)CC1
",2.9395,0.7352739172570001,3.0520045144386865
"Fc1ccccc1-c1nnc(SC[C@@H]2COc3ccccc3O2)n1C1CC1
",4.3512,0.5874756519659999,2.8316979714136608
"Cc1nn(CCC(=O)N2CCCC[C@@H]2C)c(C)c1[N+](=O)[O-]
",2.19924,0.6312470745409999,2.7931361650357385
"Cc1nsc(N2CCCN(C(=O)NC3CC3)CC2)n1
",1.23062,0.896088386192,2.427607917883492
"O=C1c2ccc3ccccc3c2CC[C@H]1[C@]1([n+]2ccccc2)CCc2c(ccc3ccccc23)C1=O
",6.2502,0.28710951448800004,3.8049952473480007
"Cc1c(C(=O)[C@H](C)Oc2ccc(C(C)C)cc2)c([O-])n(C)c(=O)c1C#N
",2.4126,0.7694378799510001,3.246387409881347
"O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccc(F)c1
",3.0509,0.784267955531,1.9538774103894705
"C[C@H](SC(=S)N1CCCC1)c1nnc(-c2cccs2)o1
",3.973,0.7678751135259999,3.1624697946927576
"Cc1nn2c(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)nc2s1
",2.16434,0.778005505132,2.6054123004463605
"CCn1cnnc1CNC(=O)c1oc2ccccc2c1COC(C)C
",2.8992,0.7078758718970001,2.574165862395496
"C[C@@H]1C[NH+](CCCCCO)C[C@H]1C
",0.3197,0.607539794976,5.022411487312974
"O=c1ccc2c([nH]1)CCC[C@H]2NC[C@@H](O)c1c(Cl)cccc1Cl
",3.3823,0.7742347414409999,3.3505301493312363
"Cc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12
",3.39416,0.668438440238,2.3766602642792343
"CC[C@H]1CO[C@H](C)CN1Cc1ccc(C(=O)OC)cn1
",1.8675,0.792019494119,3.1221111590692114
"CCOC(=O)C1=C2CCC[C@H]2S[C@@H]1NC(=O)CO[C@H]1C(=O)C=CN=C1C
",1.5302,0.711302609851,4.6215157156016415
"COc1cccc(CN(C)c2ccccc2)c1
",3.3316,0.7795961401189999,1.559260302405704
"CN(C)C(=O)C(C)(C)NC(=O)c1cnc([C@H]2CCCO2)s1
",1.5912,0.924564216292,3.4282883917563858
"CC(C)(CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccncc1
",2.5666,0.8184425212440001,2.719589672118019
"CCN(CC)c1[nH+]cccc1CNC(=O)c1cnc2c(c1)ncn2C
",1.5586,0.7460024089239999,3.4143758298927853
"CCOC(=O)CCSc1nc(C)c2cc(C)ccc2n1
",3.2919400000000003,0.472031617404,2.1744929931936365
"Cn1nc(C2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)n(-c2ccccc2)c1=O
",3.3073,0.482308427894,2.6232837036023966
"Cc1[nH]ncc1C(=O)N[C@H]1CCN(C(=O)C2CCCCC2)C1
",1.62912,0.898263061331,2.7276110434907306
"CC(C)(C)OC(=O)NC[C@@H]1CCN(c2nc3ccccc3nc2Cl)C1
",3.6342,0.878985845326,2.7595532081949017
"CCNS(=O)(=O)[C@H]1CCN(C(=O)C[C@H](C)c2ccccc2OC)C1
",1.729,0.815246988548,3.196954541294168
"Cc1ccc(SC(=C(Cl)Cl)/C(=C2/OCCS2)[N+](=O)[O-])cc1
",4.94302,0.411868308204,3.5358101986815056
"CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCC1=CCCCC1
",1.8072,0.792549550614,2.8189007982615686
"O=C(CCN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1)Nc1cccnc1
",3.1368,0.7004378912549999,2.4610519891071085
"C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(F)cc3)N12
",4.0045,0.53757276959,3.5719682238093484
"O=S(=O)([N-]c1cncc(Br)c1)c1ccccc1
",3.2382,0.860018402768,3.2339829279944023
"COc1cc(C[NH2+][C@](C)(CO)C2CC2)cc2c1OCO2
",0.6483,0.817357870749,3.91080513004706
"CCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(OC)cc2)CC1
",4.48342,0.507275580686,2.3466606966093906
"O=C(Nc1ccc(Br)cc1)c1cccc2ncccc12
",4.2496,0.733577015296,1.6209836999007212
"COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CCO)CC1
",0.61064,0.873528865992,2.0640072033406014
"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2C1=Cc1ccc(OCC(=O)[O-])c(Cl)c1
",2.47728,0.823670172158,3.188250900099609
"CCN(C(=O)C(=O)NCCCc1ccccc1)c1cccc(F)c1
",2.9276,0.648852412198,2.069077147881421
"Cc1nn(C[C@@H](O)c2ccc(Cl)cc2)c(=O)c2ccccc12
",3.09192,0.797948836055,2.4241594305875065
"CCOc1ccc(/C=C/C([O-])=C(/C#N)C(=O)NC(C)C)cc1OC
",1.76968,0.358567113582,2.8319603779545166
"Cc1cnc(NC(=O)CCc2ncc(-c3ccccc3)o2)s1
",3.67782,0.758759160226,2.178958693725219
"Cc1[nH]ncc1CCCN1C(=O)c2cc(Br)ccc2S1(=O)=O
",2.25792,0.8786899504610001,2.730489057060653
"CSCCCCNC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",2.5125,0.736383444712,2.9516451745649466
"O=C(NCC(F)(F)F)c1cccc(Cl)c1
",2.6321,0.839060814953,1.7664188880346856
"CCC[NH2+][C@@H](Cc1ncccc1C)c1sccc1C
",3.01714,0.853300472629,3.910634065725928
"COC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
",3.9242,0.594631565061,3.5279962644629004
"CCn1cnc(S(=O)(=O)N2CCN([C@@H](C)C[NH3+])CC2)c1
",-1.1603,0.783115705592,3.634389775401706
"O=C(NCc1cn2ccsc2n1)c1ccnc(OC2CCCCC2)c1
",3.4323,0.744583087572,2.566159760085167
"C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)C1
",4.1214,0.448405472367,2.9315139600875866
"CC(C)(CNC(=O)c1cccc(-n2cccn2)n1)[NH+]1CCCCC1
",0.8445,0.868489898645,3.591578623388012
"CC(C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
",4.8532,0.686945614023,3.377960241328561
"Cc1ccc(Cl)cc1S(=O)(=O)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1
",2.81242,0.8019472715270001,3.1859288263236003
"CCn1nc(C(C)C)cc1C(=O)N(C)[C@H]1CC[NH+](CC)C[C@@H]1C
",1.4116,0.9002356475740001,4.744402738633889
"CCCCCNC(=O)N(C)Cc1ncnn1C
",1.1467,0.7669280140870001,2.3750639631826194
"O=C([O-])CCCS(=O)(=O)Nc1ccc(Cl)cc1F
",0.7509,0.852776258123,2.651310618299608
"CC(C)c1nccn1Cc1cccc(NC(=O)NCC(=O)NC(C)(C)C)c1
",3.091,0.719979017165,2.312881886993946
"O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
",4.7436,0.560317579251,2.0861111845100857
"CC(=O)c1ccc(SCC(=O)N2CCO[C@H](c3cccc(F)c3)C2)c(F)c1
",3.8596,0.555366071047,2.789652109680457
"Cc1noc(C)c1NC(=O)N(CCCO)[C@H]1CCc2ccccc21
",3.19524,0.869707309025,2.9820933409727246
"CC(C)Oc1ccc(NC(=O)CCn2ccccc2=O)cc1
",2.6643,0.8885065335439999,1.9003603298914733
"CCOC(=O)c1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)cc1
",3.2525,0.68681748987,2.4979924037789143
"C[C@@H](CC(=O)N[C@H](C)c1cccc(Cl)c1)c1ccccc1
",4.711,0.813342789278,2.454915553303461
"CCN(CCC#N)S(=O)(=O)c1ccc(C(C)=O)cc1
",1.81348,0.749607146785,2.06403808379601
"Cc1c(N[C@@H](Cn2cncn2)c2ccccc2)cc(C#N)cc1[N+](=O)[O-]
",3.2198,0.532511173249,3.0417022069526656
"Cc1ccc(NC(=O)NNC(=O)c2ccccc2)cc1
",2.46152,0.7324350540379999,1.5507068885088449
"Cc1nc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cs1
",4.18732,0.6839636355750001,2.27635287727702
"C[C@@H](NC(=O)CN1CCCc2ccccc21)c1ccco1
",2.9096,0.930715703437,2.530486413924038
"Cc1cnc([C@@H](C)NC(=O)N(C)CCN(C)c2ccccc2)s1
",3.29032,0.867766078645,2.9393880362008846
"COc1cccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc3c(c(=O)[nH]2)CCC3)c1OC
",3.4423,0.443661069957,2.779361369284759
"O=C(NC[C@H](O)c1ccc(Cl)cc1)c1scnc1C1CC1
",3.1373,0.8766879625120001,2.8943740707517893
"CCS[C@@H]1CC[C@H]([NH+](C)C[C@H](O)CN2CCCC2=O)C1
",0.1586,0.7221095295219999,5.0177418453512015
"COC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1C
",3.28492,0.8127857192069999,1.7891859612804917
"Cc1cccc(N[C@@H]2CCN(C3CC3)C2=O)c1C(N)=O
",1.26912,0.8771804660220001,2.8065861390380693
"O=C([O-])c1cccn1CC(=O)N1CCC[C@H]2CCCC[C@H]21
",1.0328,0.846115825504,3.46016228081324
"CC(C)(CCC#N)C[NH+]1CCC(CN2CCCCC2=O)CC1
",1.62378,0.8175341736139999,3.9311779477574773
"COc1cccc(C[NH+]2CCC[C@H](Cn3nnc(-c4ccncc4)n3)C2)c1
",1.2388,0.720167477902,4.061469814526785
"COc1ccc(F)c(N[C@H](C)c2sc(C)nc2C)c1
",4.0807400000000005,0.881948722139,2.647520357639141
"CC(=O)[C@H](C)S[C@H](C(=O)NC1CCCCCCC1)C(C)C
",3.9508,0.7797888985439999,3.2545046289913793
"NC(=O)c1cncc(NCCn2cccc2)n1
",0.4891,0.7996299533660001,2.6357563777589235
"C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O
",3.28698,0.744035830293,3.6964499642222015
"O=C(CCNc1ncccn1)Nc1nc(-c2ccc3ccccc3c2)cs1
",4.194,0.507249951653,2.166864231068791
"CCC(=O)Nc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(N)=O)c1
",2.2532,0.612722417781,2.287149209487339
"CCCCN/C(NC[C@@H]1CCCO1)=[NH+]\C
",-0.7889,0.333983782342,3.740205420492505
"C[C@@H](c1cccs1)N(C)C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
",2.2187,0.6290652777269999,3.4861730782740894
"[NH3+]C[C@@H]1CN(C[C@H]2C[C@@H]3CC[C@H]2C3)CCO1
",0.3653,0.770194931366,4.951691200652925
"COc1cc(OC)cc(C(=O)N2CCC[C@@H]2C(=O)NCc2csc(-c3ccccc3)n2)c1
",3.7483,0.5746502162839999,2.6752178233487403
"CCN(C)C(=O)N(CC1CC[NH2+]CC1)C1CC1
",0.4959,0.778843954262,3.9780950597456295
"CCc1nn(CC(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc3sc(C)cc3n12
",1.08262,0.526512572396,3.734219468331528
"CC(C)c1nc(C2CCC(O)CC2)n(-c2cccc3cccnc23)n1
",3.9574,0.759245879577,2.6086320054074115
"CC(=O)Nc1ccc(OC[C@@H](O)CN2CCOC[C@@H]2C2CC2)cc1
",1.4955,0.798248045616,3.0249147222896413
"Nc1ccc(F)c(C(=O)c2ccc(Br)o2)c1F
",3.1335,0.675539613975,2.4933384881950715
"CCc1ccsc1CN[C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",2.2946,0.851982159272,4.74784959085774
"O=C(COCc1ccccc1)NC[C@H]1CC[C@@H](C(=O)[O-])O1
",-0.3831,0.7669955828120001,3.2523961269670862
"COC(=O)C1CCN(C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)CC1
",2.8514,0.784415162701,3.127361435019252
"C#CCN1CCN([C@@H](C)C(=O)N2CCN(C(=O)OCC)CC2)CC1
",-0.0736,0.693061794936,2.781657803726828
"C[NH2+]C[C@@](C)(O)[C@@H]1CCOC2(CCCCC2)C1
",1.0601,0.7876934183419999,4.967445236217908
"CCCN[C@]1(C(=O)OC)CC[C@H]([NH+]2CCCC(C)(C)C2)C1
",1.1552,0.7578500103720001,4.9471242980799035
"CC[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)c(Br)c1
",2.6651,0.857667593048,4.285384058806327
"C[C@@H](O/N=C/c1ccc(-n2cncn2)cc1)C(=O)NC1CC1
",1.2849,0.65077965803,2.9085407138204022
"C[C@H](NC(=O)N1CC=C(c2ccc(Cl)cc2)CC1)c1cnn(C)c1
",3.6334,0.8998174967929999,2.8500824812442183
"CC(C)(C)OC(=O)N1CCC2=CC(=O)CC[C@@H]2C1
",2.5327,0.663240157871,3.0530440856082923
"COc1ccc(-c2nsc(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1
",4.9633,0.541682750603,2.2730252661816515
"C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1
",3.9595,0.354781740874,2.4470549092064435
"CC[NH+](CCC#N)Cc1nc(CS(C)(=O)=O)no1
",-1.06732,0.713953284322,4.514706252013314
"Cc1cc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)ccc1N1CCSCC1
",3.69032,0.879568784322,3.2192047675385105
"CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(C)ccc2OC)c1=O
",2.58562,0.584161411545,2.4794309731651687
"COc1cccc(C[S@](=O)Cc2c(C)nn(C)c2Cl)c1
",2.83942,0.846463434086,2.9621514537233846
"C[C@H]1CCCN(c2ccc(C(=O)NNC(=O)C3CC3)cc2[N+](=O)[O-])C1
",2.0021,0.644059620495,2.634314173316737
"O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1
",3.6117,0.454646852573,2.76093925500264
"Cc1ccnc(NNC(=O)c2cnc(Cc3ccc(F)cc3)s2)c1
",3.33332,0.685391277265,2.4229451785719576
"Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(-c2ccccc2)[nH]c1=O
",2.5828,0.761518634484,2.83444025269071
"CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1C
",3.6236,0.543101213848,2.7831459629349062
"COc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1S(=O)(=O)NC(C)C
",3.65064,0.674231360802,2.246998232921772
"CC[C@@H](CSC)[NH+](C)Cn1nc2c(Cl)cccn2c1=O
",0.7632,0.870192622505,4.571394735492788
"COc1ccc(-c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)o2)cc1
",1.8468,0.932915824762,4.726471423011814
"C#CCCOc1ccc(CNc2cc(OC)cc[nH+]2)cc1
",2.5235,0.626144302324,3.21846707566546
"Cc1n[nH]c(O)c1[C@H](c1cc(Br)c(C)c(Br)c1)c1c(O)n[nH]c1C
",4.17446,0.457249715041,3.8184594252052353
"CC[C@H]1C(=O)NCC[NH+]1Cc1cccc2c1OC(C)(C)C2
",0.6934,0.8748976934639999,4.585606296458612
"Cc1cnc2c(C(=O)NC[C@@H]3CC[NH+](Cc4c[nH]cn4)C3)cnn2c1
",-0.40438,0.611016793096,4.605535671057186
"O=C(c1cccc2ccccc12)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1
",3.4015,0.497916137212,3.1926259444050737
"O=C(CNC(=O)c1ccc(F)c(F)c1)Nc1ccc(Nc2ccccc2)cc1
",4.0769,0.58037372071,1.7839260062011242
"CN(C(=O)Nc1ccc2c(c1)COC2)[C@H](c1ccccc1)c1ccc(F)cc1
",5.1092,0.6602274052329999,2.753782410453816
"COc1cccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)c1OC
",3.1771,0.7134549363179999,2.4438873496954603
"CCc1ocnc1C(=O)N1C[C@@H](NC(C)=O)[C@H](c2ccc(OC)cc2)C1
",1.9899,0.889169162069,3.2981244617520016
"CC(C)c1[nH]n([C@H]2CCC[C@H]2O)c(=O)c1Br
",2.1482,0.879180327932,3.875047314620279
"COc1ccc(C(=O)N/N=C/[C@H]2[C@H](c3ccccc3)C2(Cl)Cl)cc1
",3.9983,0.478547646971,3.0594262607511813
"CCOC(=O)/N=C1\SSC2=NCCN21
",1.5655,0.646863480268,3.6019040472305988
"C/C=C/CCNc1ccc(C(=O)Nc2ccccc2)nn1
",3.107,0.6227751570100001,2.2644330277461666
"Cn1cccc1-c1csc(NC(=O)C2CCOCC2)n1
",2.5137,0.943774273095,2.3978078378317558
"CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F
",1.8371,0.8258316323370001,3.420004741401372
"CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(Br)c(C)c2)c1C
",4.45046,0.665411093859,2.2971365302942885
"O=C(N[C@@H]1Nc2ccccc2S1)[C@H]1N=NC=C1Cl
",2.5186,0.873465707678,4.410625033118548
"Cc1csc(Cn2c(C(F)(F)F)nc3ccccc32)n1
",3.86832,0.6955958646349999,2.343074861325503
"C[C@H](Nc1ccc([NH+]2CCCCC2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.7342,0.53682358588,3.7048226391509855
"O=C(Nc1ccn(-c2ncccc2Cl)n1)[C@H]1C[C@H]1c1ccc(F)cc1
",3.802,0.749552242279,3.0652018196346367
"CO[C@@H](CNC(=O)NC[C@H](O)c1ccccc1F)c1cccc(Cl)c1
",3.1994,0.693873199168,2.972659127326944
"CC[C@H](C#N)OC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C
",3.5947,0.7249227778730001,2.865206504280005
"N#Cc1ccc(C(=O)Nc2cccnc2Cl)cc1
",2.85898,0.835265170449,1.8008688196570724
"C[C@H](CC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)NC(=O)c1ccccc1
",0.3768,0.725530513097,3.8404701936587053
"Cc1cc(NC(=O)[C@H](C)SCc2ncn(-c3ccccc3)n2)no1
",2.82412,0.735552675074,2.9907512595247616
"Cc1cc(C)c([C@H](Br)[C@H](C)c2ccccn2)c(C)c1
",5.24656,0.6790856154530001,3.1129387281659446
"COc1c(Br)cccc1C[NH2+]Cc1ccc(F)c(F)c1
",2.9995,0.878315828901,3.0835844767101186
"CC(C)(C)c1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1O
",3.4091,0.7656484080470001,2.765203288770799
"CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2F)NC(=O)N1
",3.2314,0.788157931787,2.544247493909188
"O=C([O-])CCCc1nc(-c2cccc(Cl)c2)no1
",1.4626,0.825850745204,2.5230679146796966
"CCc1cccc2c(CCNC(=O)Cc3ccc(C)c(O)c3)c[nH]c12
",3.64572,0.626285213734,2.2383985817887773
"CCOc1cc(/C=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)ccc1O
",3.72812,0.807704114482,2.6025249583783068
"Cc1cccc([C@@H](C)C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)c1
",4.11522,0.803821222545,2.638227157774736
"COc1ncnc(N)c1CN1CCN(C(=O)c2sc3ccccc3c2C)CC1
",2.54852,0.726929575069,2.4793785062011238
"COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1
",5.1303,0.418258956863,2.106250166206376
"COc1ccc(O)c(C(=O)CSC(=S)N2CCCCC2)c1
",3.0875,0.669688110892,2.2903633075247374
"CCCCNC(=O)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl
",1.9923,0.440135563278,2.0575699362216437
"CC(CO)(CO)C[C@H]1Cc2ccccc2O1
",1.3711,0.817327378691,3.074503853959998
"COc1cncc(-c2ccnc3[nH]ccc23)c1
",2.6335,0.726574297203,2.308695812609788
"CCC[NH+]1CC[C@@H](CNc2nc(Cl)c(C(=O)OC)s2)C1
",1.3098,0.7853616278990001,4.636833411816465
"CC(C)N(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C1CCC1
",2.2299,0.803720509072,3.612981122439175
"Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl
",3.53602,0.546716943917,2.968549032370726
"C[C@@H]1CCc2nc(NC(=O)[C@H]3CCCO3)sc2C1
",2.3854,0.8943297908050001,3.1497676366688445
"COc1ccc(-c2csc(CN3CCN(C(=O)c4ccc(F)c(F)c4)CC3)n2)cc1
",4.0549,0.591445215264,2.1243536391782616
"COC[C@H](O)C[NH+](C)Cc1cc(Br)c(OC)s1
",0.5412,0.7841794450390001,4.9529324663018945
"NC(=O)C1([NH2+]CCn2cnc3ccccc3c2=O)CCCC1
",-0.242,0.824519549856,3.2943167637801634
"COc1cccc(C(=O)[C@H]2CCC[NH+](Cc3cccc(-n4cccn4)c3)C2)c1
",2.5587,0.671523250954,3.8899274057942033
"Cc1[nH+]c(N2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)ccc1I
",1.71832,0.732128396367,4.148012078150131
"CCc1nn(C)cc1NC(=O)C(=O)N[C@@H]1C[C@@H]1c1c(F)cccc1F
",1.8715,0.833807854475,3.492653241039319
"C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
",3.4495,0.628573201767,2.76493303275738
"O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)[C@H]1C=C(c2ccc(Cl)cc2)N=N1
",3.7504,0.684832357923,3.6208052565336035
"Cc1nc(C)n([C@H]2CCCN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)n1
",0.49314,0.805589108024,3.484654930556478
"Cc1nc2ncnn2c(C)c1CCC(=O)N[C@@H](CC(N)=O)C1CCCCC1
",1.61424,0.77270569964,3.1307229598828865
"NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cccs2)CC1
",1.7176,0.66440853225,2.1680079394733465
"N#C[C@@H](C(=O)CCc1cccc(Cl)c1Cl)c1ccccn1
",4.1974800000000005,0.797062688253,2.8624762871794296
"Cc1ccc(NC(=O)Cc2nc(CN3CCC[C@@H]([NH+](C)C)C3)cs2)cc1
",1.7416200000000002,0.8171415355399999,3.4304142651647247
"Cc1ccc(C)c(NC(=O)Cn2c([C@H](C)NC(=O)[C@H]3CCCO3)nc3ccccc32)c1
",3.64804,0.62067052279,2.98075900734011
"Oc1ccc(-c2nnc3n2N[C@@H](c2ccco2)S3)cc1
",2.5917,0.751865415705,3.2170892704828966
"C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O
",3.5862,0.650947559968,2.727093377806112
"N#Cc1cccnc1N1CCC(CNC(=O)NC(c2ccccc2)c2ccccc2)CC1
",4.2584800000000005,0.5933077950110001,2.3137628880587826
"CCc1n[nH]c(=S)n1CCNC(=O)C[C@@H](O)c1cccc(F)c1
",1.88209,0.677565622477,2.9681079881239616
"Fc1cccc([C@@]2(C3CC3)CCC[NH2+]2)c1F
",1.9273,0.794794233265,4.156066930883075
"O=C(Oc1ccccc1-c1ccccc1)[C@H]1CC(=O)N(CC(F)(F)F)C1
",3.6698,0.59854077631,2.6349759745031456
"COc1ccc(Br)c(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)c1
",3.1111,0.643580590337,2.921084433974292
"CCc1cccc(C)c1NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
",4.73842,0.733173825924,2.1707228952548068
"O=C(C[NH+](CCc1ccccc1)[C@@H]1CCOC1)NC1CCCC1
",0.9617,0.798046124241,3.912137980866216
"CCOC(=O)CCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
",2.5945,0.810396843155,1.7573371026325508
"C[C@H](NC(=O)Nc1ccc[nH+]c1N1CCCC1)c1ccccn1
",2.3786,0.910830393658,3.5777415809770043
"C[C@@H](CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
",3.9637,0.711137158886,3.2425576535951817
"COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)c1OC(C)C
",2.4909,0.899776349328,3.4035639533144124
"COc1ccc2c(CN3CCOC[C@@H]3C(N)=O)cc(=O)oc2c1
",0.4877,0.841146768049,2.846936335017453
"CC(C)C[C@H](C)[NH2+][C@H]1CCSc2ccccc21
",3.2215,0.854385656227,4.1387171652985515
"CCC[C@H]1CC[C@H](C#N)[C@H](Sc2nc(C)cs2)C1
",4.6522,0.769377234096,3.837981748826108
"CC[C@@H](NC(=O)Cc1ccc(NC(=O)C2CC2)cc1)c1ccc(C)c(F)c1
",4.2926199999999985,0.7342909931270001,2.4197761096804573
"C[C@@H](NC(=O)NCc1ccncc1)c1nc(C(C)(C)C)no1
",2.3225,0.905080510441,2.8438715731250297
"COc1c2ccc(C(=O)Nc3cccc(Cl)c3)cc2nn1C
",3.4876,0.786815402631,2.1654494117773275
"CCCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(CC#N)cc1
",3.1819,0.769351250314,2.698882602808345
"Cn1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)n1
",0.8126,0.8844437289849999,3.4861689391740938
"Cc1occc1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
",2.93602,0.8070135490270001,2.498226759977108
"C[C@H](CC(=O)N(C)c1ccccc1)[NH2+]C[C@@]1(O)CCOC1
",0.1428,0.8044985393009999,4.065927287332145
"Cc1nsnc1CSCC(=O)NC1CCCCCC1
",2.91872,0.842082333802,2.5430788735944483
"CCn1c(=O)c(N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)nc2cccnc21
",3.1653,0.610389567571,2.7703589604724854
"COc1ccccc1O[C@H](C)C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)C1
",3.89662,0.70232591682,4.118767902245809
"CC(C)CCNC(=O)c1ccc(Nc2ncccn2)cc1
",2.9961,0.846640300313,1.8835913127398636
"N#C/C(=C1/SC[C@@H]([C@H]2CC=CC=C2Cl)S1)n1ccnc1
",4.08018,0.741073522642,4.714623474340149
"C[C@H]([NH2+]CCOc1ccc2c(c1)OCO2)c1ccc2[nH]c(=O)[nH]c2c1
",1.2883,0.59536020283,3.5987332322804058
"CCc1ccc(S(=O)(=O)N[C@H](C)CSC)s1
",2.3403,0.870154622306,3.0692873244430032
"CNC(=O)CC1CCN(C(=O)CCN(Cc2ccccc2)C(C)=O)CC1
",1.7999,0.812713257093,2.1912315969452205
"COc1cccc(C(=O)NCc2ccc(OC)c(C(=O)[O-])c2)c1
",0.9973,0.871260725415,2.1196779941276787
"CC[C@H]1CCCC[NH+]1CCC(=O)Nc1cccc(C[NH3+])c1
",0.6045,0.719469653407,4.640479973120931
"C[C@H]1CN(C(=O)c2nc(C(C)(C)C)n[nH]2)C[C@H](C)O1
",1.3516,0.841710895423,3.547731766801516
"COc1ccc(-c2nc(C[NH+]3CCCC[C@@H]3c3ccccn3)c(C)o2)c(F)c1
",3.50282,0.717275709467,4.083407914445443
"Cc1cc(C(=O)C[C@@H]2S/C(=N\N=C\c3ccc(F)cc3)NC2=O)ccc1Cl
",3.98202,0.449735049036,3.3001215428788377
"CCc1ncc2c(n1)CN(c1nccc(NC(C)C)n1)C2
",2.1695,0.930852076972,2.8133374665860167
"COCCCNC(=O)C(=O)c1c[nH]c2ccccc12
",1.5033,0.474056815708,2.052841251216824
"[NH3+]C[C@]1(O)CCC[C@@H]1CCOc1ccccc1CO
",0.7209,0.7220312727529999,3.7522963218543066
"COCCN1C(=O)/C(=C/c2nc(C#N)c(N3CCOCC3)o2)SC1=S
",1.23048,0.558842820405,2.8885320595785906
"Cc1sc(Br)cc1S(=O)(=O)N(C)C/C(N)=N/O
",1.18592,0.376344324336,2.876050148274123
"COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)c1sc2ccccc2c1Cl
",4.17478,0.281496787119,2.4232927517632543
"C=CCNC(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1
",2.1985,0.791445976301,2.7152044500841392
"Fc1ccc(NC2CC[NH+](Cc3cccc4cn[nH]c34)CC2)cc1
",2.3614,0.690055593197,3.4280375710539412
"Cc1ccc(Cl)cc1NC(=S)N(Cc1ccco1)[C@H](C)c1ccco1
",5.79462,0.561958189599,2.8791543070960017
"c1ccn(Nc2cncc3nnnn23)c1
",0.196,0.656655041038,3.344502349573148
"[O-][n+]1onc2c1CCc1c-2nc(-c2ccccc2)n1O
",1.1744,0.535792229652,3.191875211837061
"NNc1ccnc([C@@H]2CSCCS2)n1
",1.2833,0.5938892338,3.8744759643038034
"Cc1ccccc1CS(=O)(=O)Oc1c(C)cccc1C=O
",3.02474,0.622202768128,2.336262983827396
"Cc1ccc(C)c(OC2CCN(C[C@H](O)CN3CCOCC3)CC2)c1
",1.83974,0.855581955134,2.692477384019078
"COCCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(C)(=O)=O)ccc21
",3.6556,0.417870847407,2.479786357780553
"CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2ccccn2)cc1
",3.2268,0.480213775148,3.2044520156584198
"C#CCN(CC(=O)[O-])C(=O)N1CCO[C@@H](C#N)C1
",-1.98412,0.574001706512,4.263938277131053
"O=C(NC(=S)Nc1ccccc1O)c1cccc(I)c1
",3.1236,0.408062293155,1.9909548063804507
"CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1O
",3.785,0.861502600067,2.8655498743754015
"CC[C@](C)(NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1nccs1
",3.8258,0.746798908079,3.078361749035252
"CC(C)[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(CC#N)cc1
",3.66646,0.8502068776649999,2.7250663950080902
"Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)[C@H]3CC(=O)c5ccccc53)CC4)ccc2s1
",4.54212,0.5962133673860001,3.8917696592896434
"Cn1c(=O)cc(NCCCN2CCOCC2)n(Cc2ccc(F)cc2F)c1=O
",1.0077,0.7202243120749999,2.5068552564445525
"N#CCc1ccc(NC(=O)CSc2ccc(Cl)nn2)cc1
",2.92688,0.8498904463420001,2.232375928124476
"Cn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CC1
",2.0542,0.691855894447,2.626541312739862
"CC1(C)CCCC[C@H]1[NH2+]C[C@H]1CN(C2CC2)CCO1
",1.3818,0.84254889818,4.310278373136358
"COC(=O)[C@]1(CO)N[C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21
",-0.22558000000000006,0.606153278511,3.6785834608813097
"COc1cc(OC)cc(C(=O)N2CCN([C@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1
",3.58122,0.569779816549,2.7159145174573065
"COC(=O)Cn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(F)ccc21
",2.5426,0.625057252678,2.3491359470295268
"Nc1c(C(=O)NC[C@H]2CCCCO2)cccc1C(F)(F)F
",2.5865,0.8414237792560001,2.691522818672484
"C[C@H](NC(=O)C[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1
",1.9223,0.861537913781,3.4299581532498475
"CC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccnc1
",2.4423,0.868981368692,2.9847903361181523
"Cc1cccc2[nH]c([C@@H]3CCCN(Cc4cccc5nccnc45)C3)nc12
",4.19412,0.573565422025,2.8872778789112274
"Cc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
",2.82802,0.791417849667,2.390705507239568
"CO/N=C/c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
",2.3266,0.623987456312,2.1853858515612568
"COCCCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",1.4169999999999998,0.676468570487,2.1744709998324296
"Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1ccc2c(c1)COC2
",2.71822,0.8411302442290001,2.2637456116975905
"Cc1ccc(C)c(N/C=C/C(=O)c2ccc(Cl)cc2)c1
",4.76534,0.619153885321,1.9836163448419877
"COc1cc(/C=C/C(=O)N[C@@H](C)C(N)=O)cc(Cl)c1OC
",1.3604,0.784388007498,2.6296939440987805
"Cc1c(-c2ccccc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1cc(F)c(F)c(F)c1
",4.44732,0.61038448535,3.29594747962007
"O=C([O-])CC[NH2+]C[C@H](O)Cn1c2ccccc2c2ccccc21
",-0.1412,0.61464133055,3.6952330536834017
"CC[C@@H]([NH2+][C@@H](C)[C@@H]1CN(C)CCO1)c1ccccc1OC(F)F
",2.0216,0.835785128317,4.332395914812551
"CCOc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1
",1.212,0.8391834940360001,4.255445001239041
"CC(C)n1cc(NC(=O)c2c(F)cc(Br)cc2F)cn1
",3.757,0.8947848485780001,2.401649128724772
"O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(Br)cc1
",2.633,0.736344992247,2.09951832435201
"O=C(Nc1cnn(CC(F)F)c1)N[C@H]1C[C@@H]1c1ccccc1
",2.8258,0.886096341543,3.1423571824029928
"CCCOc1cccc([C@H]2C[NH+]=C(N)N2CCC)c1
",0.6374,0.805221419172,3.5866417580336187
"COC(=O)C[C@H](NC(=O)Nc1ccc(Cl)c(F)c1)c1cccs1
",3.9665,0.769023731902,2.608659670816269
"Cc1ccc(-c2ncco2)cc1NC(=O)c1nc(Cl)ccc1Cl
",4.60412,0.671348478821,2.3383149209028278
"C[C@H](Nc1cccc(F)c1C(=O)[O-])c1cccc(Cl)c1
",3.0157,0.932156999265,2.8264138313457607
"Cc1ccccc1-c1ncc(-c2nccn2[C@@H](C)C(N)=O)s1
",3.02832,0.795584419937,3.0449472717785726
"NC(=O)c1c[nH]nc1NC(=O)c1cccs1
",0.8224,0.746718064384,2.7607423215021782
"Cc1noc(CCNC(=O)N[C@H](CO)c2ccc(Cl)cc2)n1
",1.60672,0.755724959927,2.709830150190484
"Cc1noc(C)c1CN(C)C(=O)NC[C@@H](C(C)C)N1CCOCC1
",1.78964,0.862283392824,3.031253357426859
"O=C(Cn1cnc2cc(F)ccc2c1=O)NCCOc1ccc(F)cc1
",1.8699,0.686591099316,2.0172548532890247
"O=C(OCC(F)(F)C(F)F)[C@@H]1CC=CC[C@H]1C(=O)n1nnc2ccccc21
",3.0975,0.443648749466,3.665460006834477
"COc1ccccc1[C@@H](O)Cn1cc(C(=O)N[C@@H]2CCc3ccccc32)nn1
",2.4376,0.6875415036310001,3.0776079144454425
"Cc1ccc([C@@H](C)N[C@H](C)c2ccc(C#N)cc2)cc1[N+](=O)[O-]
",4.1867,0.637206524356,2.8675823893988603
"CC[C@@H]1CN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CCO1
",-0.05838,0.837660796233,2.979355709919167
"Cc1ccccc1[C@H]1CN(C(=O)N[C@@H]2CCCc3c2cnn3C)[C@H](C)CO1
",3.2775199999999995,0.8700762564839999,3.6541872485318834
"COC(=O)c1ccc([N+](=O)[O-])c(OCc2nnc(-c3ccccc3)o2)c1
",3.0104,0.3720734520090001,2.110824915659085
"O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1
",2.7559,0.5974952396940001,2.3730743874027347
"O=C(c1nn(-c2ccccc2)c2c1COC2)N1CCC(C(=O)N2CCCC2)CC1
",2.3771,0.8021783415770001,2.4859635640551634
"O=C(CCCn1ccnn1)N1CCC[C@@H]([NH+]2CCCC2)C1
",-0.272,0.8405307299770001,4.322094334031428
"C#CCNC(=O)[C@H](C)S(=O)(=O)c1ccc(C(=O)[O-])cc1F
",-0.8992,0.744140277114,3.5062770410018778
"Cc1nn(C)c(C)c1NC(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",1.16624,0.7974626299429999,3.6244129885209735
"O=C(Cn1nc(-c2ccco2)ccc1=O)N=c1[nH]c2ccccc2[nH]1
",1.4402,0.596166529412,2.8678291076202673
"CC(C)C[C@H](C[NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",2.0909,0.623706271155,3.1662557313325674
"CNc1ccccc1C(=O)/N=C(/[NH-])Nc1nc(C)c2cc(C)ccc2n1
",3.94884,0.532613162246,2.8992726928356323
"CC(C)c1ccc([C@@H]2C[C@H]2C(=O)N[C@@H](C)C(=O)NC(C)(C)C)cc1
",3.3329,0.8539829383670001,3.051943032367197
"COC[C@H]1CCCN(C(=O)c2cn(Cc3ccccc3C)nn2)C1
",2.13342,0.846626466532,2.7043405571836256
"COc1ccc(SCCC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
",3.5948,0.587277780922,2.321863266989117
"CCCCN(C(=O)NCC1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1
",2.8115,0.800290502654,2.9494481323547297
"C[C@H](NC(=O)N1CCS(=O)(=O)[C@H](C)[C@H]1C)c1ccc(F)cc1Cl
",2.7571,0.874415652165,3.763141375089978
"COCC(=O)N(C[C@@H]1C=c2cc(OC)ccc2=[NH+]C1=O)c1ccc(C)cc1C
",-0.37126,0.768479583921,3.895657952860129
"COCc1c(Br)cccc1N[C@@H](C)c1ccoc1
",4.3616,0.853170506948,2.9894533385402333
"C[C@H](CNC(=O)N1CCO[C@@H](C#N)C1)Oc1ccc(F)cc1
",1.52698,0.923728557537,3.3041284691807316
"Cc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3c4ccccc4C[C@@H]3C)c(C)c21
",4.95824,0.559328354011,3.0931667022421934
"CN(Cc1ccccc1F)C(=O)COc1ccccc1C(=O)Nc1ccccc1
",4.1154,0.633279953267,1.8510183969614469
"Cc1cc(S(=O)(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)sc1C
",1.6681400000000002,0.8330626587119999,3.7753001639924495
"Cc1ccc(NCC(=O)N(C)C2CC2)cc1-n1cnnn1
",1.00342,0.899739043738,2.436855615217045
"C[C@@H](Cc1ccsc1)N(C)C(=O)c1cc(-c2ccccc2)on1
",4.1063,0.6820679964499999,2.7939806061309547
"CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(F)c(F)c3)ccc21
",4.6247,0.775678227148,2.3671406761463465
"C[C@H]1CN/C(=N\c2c(Cl)cc(Br)cc2Cl)S1
",4.4683,0.7805509145020001,3.971629168645313
"CCc1csc(NC(=O)N[C@@H](C)CO)n1
",1.2078,0.7349563284639999,2.7276496981660525
"CC(=O)N[C@@H](C)C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
",2.0139,0.8491514860670001,2.516805140658221
"Cc1sc(NC(=O)[C@@H](C)Oc2ccccc2)nc1-c1ccc(F)cc1
",4.66362,0.6910019828149999,2.360492985319187
"Cc1ccsc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@H]2C=CC[C@@H]21
",5.05762,0.6854661372319999,3.5922495839372783
"CCC[C@](C)(C=O)CN(C)C[C@@H]1CCC[NH+]1C
",0.6006,0.672743771744,5.337192790568906
"C#CCCN1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2)CC1
",0.8028,0.5973196521809999,2.1636460229738343
"C[C@@H]1C[NH+](C)CCN1Cc1nc2ccccc2o1
",0.5466,0.856221849039,4.200890417733931
"CCn1c(SCC(=O)N(C)C(C)C)nnc1-c1ccco1
",2.5169,0.766183264614,2.3900099334295177
"CCC1(CC)[C@@H](NC(=O)N[C@@H](CO)c2cnn(C)c2)[C@H](C)[C@@H]1OC
",1.5924,0.7106191335430001,4.348551981591369
"COC(=O)c1cccc(F)n1
",1.0073,0.454698178336,2.084361874758768
"O=C(Oc1cccc(Br)c1)C1=C(c2ccccc2)S(=O)(=O)CCO1
",3.1683,0.567421235235,2.643953165980969
"C[NH2+]C[C@@H](CC[C@@H]1CCCO1)c1ccccc1Br
",2.6851,0.854790817233,3.919539234301978
"CC(C)[C@@H]1[C@H]2[NH+]=c3ccccc3=C2CC[NH+]1Cc1nc(-c2cnccn2)no1
",-1.7269,0.600426696671,5.225248395694626
"C[C@@H](C(=O)NN)[C@@H](C)N1CC[C@H]([NH+](C)C)C1
",-1.7803,0.32206066977,5.099813957846389
"C[C@@H](NC(=O)CCCOc1cccnc1)c1ccc(Br)cc1
",3.8805,0.735288658316,2.3513473072269946
"CC[C@H](C)N(C)C(=O)NC[C@H](c1cccs1)[NH+](C)C
",1.3736,0.822019893797,4.2580204545843205
"CCCc1[nH+]ccn1CC[C@H]1CCC[C@@H]1[NH3+]
",1.0554,0.786212592751,5.347793958471878
"CC[C@H](Cl)c1c(C)nn([C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1C
",3.71814,0.767207848576,3.9863865754577
"CN1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)Cc2ccccc21
",2.3926,0.6761199977600001,2.2170899796501797
"Cc1cc(Cl)ccc1NC(=O)CS(=O)(=O)C[C@@H]1CCCO1
",2.18072,0.900033577705,2.713134755012005
"C[C@@H]([C@H](C)C[NH2+]C(C)(C)C)N(C)Cc1cccc(Br)c1
",3.2674,0.827209236633,3.923071785235498
"CN1CN(c2ccc([N+](=O)[O-])cc2)N=N1
",1.5863,0.549587286445,3.063653997924796
"COc1cccc(C(=O)NC[C@@H]2CCCN(C(=O)c3ccc(C=O)cc3)C2)c1OC
",2.7985,0.705358437296,2.598452759766147
"COC[C@@H](Cl)CN(C)C[C@@H]1COc2ccccc21
",2.3482,0.741028810121,3.431934448363936
"Cc1nc(-c2c[nH]c(C(=O)NCc3cccnc3OC(C)C)c2)cs1
",3.55882,0.6906161330859999,2.5371088743131534
"O=[N+]([O-])c1c(Cl)ncnc1N1CCN(CCO)CC1
",0.1525,0.490686210808,2.3875334137712527
"O[C@H]1Cc2ccccc2[C@H]1[NH2+]Cc1cnc(-c2ccsc2)s1
",2.5933,0.7708362943520001,4.127840834135876
"CCCn1nc(C(=O)NNC(=O)/C=C/c2cccc(-c3ccccc3)c2)c2ccccc2c1=O
",3.9479,0.330600628402,2.314312646583142
"C[C@@H](NC(=O)Nc1cccc(N2CCCCCC2)c1)C(=O)NC(C)(C)C
",3.4917,0.752254065442,2.5068094834599433
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1
",2.9632,0.742952416707,2.1423454144851477
"O=C([O-])c1cc(Cl)ncc1-c1cccc(C(F)(F)F)c1
",2.7843,0.7966211980239999,2.635867077442718
"COc1nc(N[C@@H]2C[NH+]3CCC2CC3)ccc1N
",-0.2386,0.71503517796,5.164507098120746
"CC(C)Oc1ccc(NC(=O)c2cccs2)cc1
",3.7876,0.881696405248,1.6954860142272103
"COc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c(O)c1
",2.13562,0.730704068617,2.3988403814871493
"C[C@@H]([NH3+])Cc1ccc(OCCOc2ccc(Br)cc2)cn1
",2.4748,0.778575765924,2.984464383659221
"O=C(CCSc1ncc[nH]1)Nc1cccc(Cl)c1
",3.184,0.815699728116,2.200839982204931
"CCC[C@@H]1CN(C(CC)CC)[C@H](C(C)(C)C)C[NH2+]1
",2.6374,0.7977148778569999,4.6700717786806765
"C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc([N+](=O)[O-])cc1Cl
",3.4165,0.61471160397,2.8901004791062888
"Cc1cc(NC(=O)N2CCO[C@H](c3ccc(Br)cc3)C2)no1
",3.35092,0.8687883695919999,2.7594835709632584
"c1ncn(-c2ccc(C[NH+]3C[C@H]4CC[C@@H]3C4)cc2)n1
",0.8345,0.895663757479,5.226030263962929
"Cc1cccc(O[C@H](C)C(=O)[O-])c1
",0.51222,0.692533044861,2.7957577659831294
"CN(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)o2)cc1
",2.44,0.380646327569,2.382847855329146
"CCn1nc(C)c(NC(=O)N2CC[C@H](C)[C@@H](C)C2)c1C
",3.02964,0.893742800095,3.126245225003279
"Cc1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c(C)c1
",4.70946,0.68537065501,1.9161616285574432
"COc1ccc(C(=O)Nc2cccc(-n3cccn3)c2)cc1C[NH+]1CCCC1
",2.3119,0.694124767754,3.1619887829365836
"O=C1C[C@@H](CNC(=O)Nc2ccc3c(c2)COC3)c2ccccc2N1
",2.9643,0.7977551296940001,2.9343454556734514
"CCOc1ccc(N2CCN(C(=O)c3cccs3)[C@H](C)C2=O)cc1
",3.0243,0.847228429703,2.6085729789817758
"C[C@H]1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)[C@H](C)C1
",3.0460000000000003,0.8264011861380001,3.3062049380371903
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1
",3.3882,0.815664204014,2.643470484793008
"CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1
",4.9908,0.560826593765,2.813871609686592
"O=C(Nc1nnc(CCc2ccccc2)s1)c1cccc(Br)c1
",4.3381,0.678094132945,1.9226816788291727
"Cn1cc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(=O)n(C)c1=O
",3.1678,0.510157523806,2.4309059141098306
"CC[C@@](C)([C@H]([NH3+])[C@@H]1CCOC2(CCCCC2)C1)[NH+](C)C
",1.0396,0.8065609363259999,5.541702490666996
"COc1ccc(Cl)cc1NC(=O)c1cc(Br)ccc1Cl
",5.0168,0.7848413818009999,1.6719681030837457
"Cc1nn(-c2ccc3nncn3n2)c2c1[C@H](c1ccccc1OC(C)C)CC(=O)N2
",2.8797200000000003,0.558083276205,3.470476388094044
"CN(CCO)C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.6853,0.594868497871,4.237085597267866
"C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCCO3)cc2)C1
",3.1491,0.858627829804,3.2272345775615983
"Cc1cc(NC(=O)[C@@H]2CSCN2)ncc1Br
",1.75352,0.88034764639,3.281697700113844
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCN2CCCC2=O)cc1F
",2.68982,0.799460597365,2.7599171642388587
"CCOc1cccc([C@@H](C)[NH2+][C@@H](C)c2ccc(F)cn2)c1
",3.005,0.878268442779,3.7093982130166303
"O=C(Oc1ccc(-n2cnnn2)cc1)c1cccc(N2CCCC2=O)c1
",2.0083,0.531235558005,2.2141292870345115
"Cc1nn(CCCC(=O)NCC[NH+]2CCCC[C@@H]2C)c(=O)c2noc(C)c12
",0.35504,0.743709916891,4.323968751773748
"C[C@@H](CCC1CCCC1)[NH2+]Cc1cc[nH]c1
",2.437,0.739285404032,4.089035179655578
"Cn1ccs/c1=N\C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
",0.8552,0.622088378024,3.609572389776264
"Fc1ccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
",3.3139,0.713286998997,2.0265212270092423
"O=C(NCc1cc[nH+]c(N2CCCC2)c1)Nc1cnn(CC(F)F)c1
",1.8842,0.8395783842419999,3.422551236176642
"CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@@H]2CC(=O)Nc1cc(C)ccc1OC
",4.60492,0.562332621712,3.0946221591371423
"CCCNC(=O)c1cc(C)nc2ccc(Cl)cc12
",3.3364199999999995,0.904996506528,1.8261452721457625
"[NH3+][C@@H]1C=C[C@@H](C(=O)OC2CCCC2)C1
",0.6588,0.530140758745,4.2998834768424405
"Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)c3cccnc32)cc1
",2.26372,0.420016955009,2.3117530574580254
"C[C@H]1CCC[C@H]([NH2+][C@@H]2CCCCC2(C)C)CC1
",3.4874,0.693592955871,4.506960223679274
"CCc1nn(C)cc1C[NH2+][C@@H]1CCCSC1
",0.9415,0.8623643402940001,4.5530789710168555
"Cn1cc(CCNC(=O)NCc2ccc(F)c(Cl)c2)cn1
",2.2545,0.8916724066830001,2.1163547025703693
"O=C([O-])CCc1cn(-c2ccc(Br)cc2)nc1-c1ccccc1
",2.9843,0.6870023580050001,2.404262150596212
"O=C(Nc1ccccc1OC(F)F)c1ccc(OC[C@H]2CCCO2)cc1
",4.0981,0.7745875667859999,2.424507329613789
"COc1c(C(=O)NCc2ccc(C)cc2)sc2ccc(F)cc12
",4.28742,0.743563358742,2.0039750392460243
"CCc1ccc(CC(=O)Nc2cnn(CC(C)C)c2)cc1
",3.2827,0.8700362903919999,2.001497336207919
"C[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
",4.6934,0.6107514943729999,2.560214978818644
"Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1C
",3.74484,0.614310821431,3.0802062776561163
"N#Cc1c(NC(=O)Cn2ccc(C(F)(F)F)n2)sc2c1CCC2
",2.96248,0.9247929211,2.5795368883584495
"COC(=O)[C@](O)(NC(=O)OCc1ccccc1)C(F)(F)F
",1.3367,0.654615265351,2.7757733397031767
"CCc1nn(C)cc1C(=O)NC[C@@H]1CCO[C@@H]1C(C)(C)C
",2.1635,0.928390968968,3.682496531825387
"Cc1ccc(NC(=O)CNc2cc([N+](=O)[O-])ccc2F)c(Cl)c1
",3.74632,0.623945118765,1.9881617509958134
"O=C(CN1CCCCCCC1=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1
",2.9412,0.697681204663,3.1179077325759703
"C[C@H](NC(=O)CNC(=O)C(C)(C)C)c1ccc(-c2cccnc2)cc1
",3.0881,0.868389212058,2.4835456114438266
"COc1cc(CNCCC[NH+]2CCCC[C@@H]2C)cc2c1OCCO2
",1.4034,0.747374003541,4.1582745412941655
"CC[C@H](NC(=O)Nc1cccc(NC(C)=O)c1)c1cccc(Cl)c1
",4.5712,0.7096520725929999,2.333519801430615
"O=C(NCc1cnn2ccccc12)c1cc(-c2ccccc2)n[nH]1
",2.6544,0.605217518106,2.289569748735415
"C[C@@H]1CN(C(=O)CSc2nnc(NCc3ccccc3)s2)C[C@@H](C)O1
",2.8781,0.773770020152,2.9850691273269447
"Cc1ccc(F)cc1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
",2.76492,0.903324061277,2.3901696917113853
"O=C(c1ccccc1)N1CCCn2c1nc1ccccc1c2=O
",2.447,0.69343723221,2.0349367878992077
"O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1
",2.9899,0.461200793958,2.076850985775568
"Cc1ccc2c(c1)CCN2C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
",2.83992,0.90960246427,2.05286862748099
"Cc1c(NC(=O)c2ccc(C3SCCS3)cc2)cccc1[N+](=O)[O-]
",4.6341199999999985,0.607238127286,2.2943947949402457
"CC(=O)N(C)CCCC(=O)N(C)Cc1ccc(Br)o1
",2.259,0.80518618611,2.453943061171575
"CC(C)[C@@H](CO)NC(=O)N[C@H]1CCC[C@H]1c1ccc(F)cc1
",2.7779,0.778481972228,3.1784112140317795
"Cc1cc(C)c(CCNC(=O)C[NH+]2CCC[C@@H]([C@@H](C)O)C2)c(C)c1
",0.94626,0.7365255038609999,4.382933351423142
"Cc1ccc(F)cc1NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
",3.82392,0.802029828636,2.1415977413112905
"N#C[C@H](c1ccccc1)[C@@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1
",3.86658,0.5991430497820001,3.072905042966408
"CCc1ccsc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1
",1.9817,0.933371040975,3.1044892038901626
"CN1C(=O)/C(=C\c2ccc(C(=O)Nc3ccc(O)cc3C(=O)[O-])cc2)SC1=S
",1.839,0.450060474086,2.6330493029044213
"Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H]2CCC[C@@H](O)C2)c1
",2.97351,0.672367389635,3.154511933628516
"CC1CC[NH+](CN2C(=O)C(=O)c3cc(Br)ccc32)CC1
",1.2507,0.834807218833,3.6630657953914376
"Cc1c(OCC(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCC3
",2.68032,0.701257470448,2.3620058434948263
"CC(C)NC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1
",3.5401,0.4447353031490001,2.2640896542360918
"CCC(=O)c1ccn(C/C=C/Cl)c1
",2.8333,0.676080598227,3.1052628269319023
"Cc1cscc1C[NH2+][C@H]1CCCCC[C@@H]1C#N
",2.5924,0.819719689435,4.6061754463032605
"C#Cc1cc(F)c(NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)c(F)c1
",1.047,0.654624787167,4.51052315584845
"Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccco2)c1=O
",0.51,0.909894067436,2.537691393711521
"CCOC(=O)C1=C(C)N=C(C)[C@@H]1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1
",1.3492,0.7206135578120001,3.894393429948237
"Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1
",4.267519999999998,0.503830960263,2.107884541719677
"Cc1nc(C(=O)NCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cs1
",1.37852,0.5019690370809999,4.27037952467345
"CCC(=O)N1CCN(CCCSCc2ccccc2)CC1
",2.8641,0.7183510028769999,1.9474037717562551
"CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
",3.9041,0.658413422989,1.6950622255742829
"CN1CCO[C@@H](CS(=O)(=O)c2ccc(C(=O)[O-])o2)C1
",-1.2526,0.7196336562829999,3.8110952097101487
"COC[C@H](NC(=O)c1cnn(Cc2ccccc2)c1)C(N)=O
",0.1615,0.78034769963,2.563764393366661
"CC(=O)c1ccc2c(c1)N(Cc1c(C)noc1C)C(=O)CO2
",2.41964,0.8139517930969999,2.3572557657617885
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)NCCC(=O)N(C)C
",2.0749,0.843204624369,3.2330118916699444
"C[C@H]1CCCC[C@@H]1N(C)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O
",2.295,0.8842654829809999,3.0336667167572706
"COc1ccc(C(=O)N2[C@H](C[NH3+])CCC[C@H]2C)cc1O
",1.0259,0.879119813918,3.4745452250032773
"Cc1csc(NC(=O)NCc2cccc(S(N)(=O)=O)c2)n1
",1.42062,0.7960789336509999,2.0913412331642647
"Cc1ccc(NC(=O)c2csc(C#CCCO)c2)c(Cl)c1
",3.69612,0.824105119868,2.5080084183461206
"c1ccc(-c2cc3c(ncn4c(-c5ccccc5)nnc34)s2)cc1
",4.673,0.451725583026,2.2385116501438653
"Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCC(c4ccccc4)=N3)cc2)n1
",3.28254,0.6035055107020001,2.332524122183628
"N#C[C@@]1([C@H](O)c2ccccc2Br)COc2ccccc2C1
",3.627580000000001,0.8818302451369999,3.5546899731209316
"CCCC[NH+]1CCc2nc[nH]c2C12CCN(C(=O)CN1CCOC1=O)CC2
",-0.0793,0.7759993547390001,4.883308435037686
"CC(C)(C)c1n[nH]cc1C[NH2+][C@@H](CCO)c1cccs1
",1.9558,0.7664922753389999,4.422314195981127
"O=C([O-])c1ccc(N[C@H]2OC(=O)c3ccccc32)cc1
",1.3312,0.858946817837,2.9983953845294185
"CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CC[NH3+]
",-0.2963,0.819613884909,2.9177820890977317
"Cc1ccc(N)cc1NC(=O)C[NH+](C)C[C@@H]1CCCN1C
",0.12462,0.6934308192990001,3.933083394871596
"CC[C@@H]1CCC[C@@H](NC(=O)N[C@@H]2CCCC[C@@H]2O)C1
",2.5579,0.734896992507,3.3340740777333653
"CCCCc1ccc(NC(=O)c2c(C)oc3ncn(Cc4ccc(F)cc4)c(=O)c23)cc1
",5.08022,0.423163291299,2.288119646030763
"CCn1cnnc1CNC(=O)/C=C/c1ccc([C@@H]2C[C@@H]2C)o1
",2.344,0.831984762093,3.4428981962278775
"Cc1cc(-n2nc(C)c(Cl)c2C)c([C@H](C)O)cc1F
",3.64336,0.889045526259,2.9277267836746472
"Cc1c(F)cccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
",3.15162,0.913832218723,2.0964755135192945
"Cc1cc(C(=O)Nc2ccnn2Cc2cccs2)ccc1[N+](=O)[O-]
",3.46182,0.555524723827,2.2834807677909232
"CC[C@](C)([C@@H]([NH3+])CC1CCC1)N1CCOCC1
",1.288,0.7966895509209999,4.067043310961399
"Cc1ccnc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
",3.19212,0.7866965860359999,1.8352138558140696
"COC[C@@H]1CN(C(=O)[C@@H]2CCCC[NH+]2Cc2ccc(F)cc2)CCO1
",0.6369,0.862078713853,4.332615070323052
"CO[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2F)C1
",3.1218,0.895557831206,2.5538959912218164
"N#CCc1n[nH]c(-c2ccc(Br)o2)n1
",1.89328,0.891240366161,3.105110970307523
"C[C@H](c1ccc(Cl)cc1)N(C)C(=O)N[C@@H]1CCS(=O)(=O)C1
",2.2295,0.926151043153,3.0048390419468434
"CCN(C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2)c1ccccc1
",5.5748,0.572046140623,3.4203228319195653
"O=C(N[C@@H](C(=O)N/N=C\C=C\c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
",3.2096,0.2910081147,2.9967540934123047
"Cc1cc(N)c(C)c(S(=O)(=O)N[C@H]2CCC[C@@H]2C)c1
",2.3525400000000003,0.8366956919320001,3.035877468158982
"COC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1[N+](=O)[O-]
",3.1677,0.438581471216,3.194820776065246
"CCc1cc(C[C@H](C)[C@H](C)[NH2+]C2CC2)n(CC)n1
",1.7583,0.79181834253,4.381101370517413
"COc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2s1
",5.52228,0.447668463779,2.2774423847540923
"C[C@H]1C[C@@H](C)CN(C(=O)CSc2ccccc2S(C)(=O)=O)C1
",2.6867,0.786949277116,3.0099574021832125
"Brc1ccc2c(c1)[C@H]([NH2+]Cc1nncn1C1CC1)CCC2
",2.5165,0.921756459639,3.939757031830721
"Cc1ccccc1[C@H]([NH2+]CCCO)C(C)C
",1.63792,0.711384836193,3.7380414064075516
"Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1ccccc1Cl
",2.61882,0.6831438803190001,2.2122252487378287
"COc1ccc(/C=N/NC(=O)c2cc(N)cc([N+](=O)[O-])c2)cc1
",1.9495,0.380200759203,2.129651551819988
"O=C(CN1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1)NC1CC1
",0.9678,0.837863295413,2.0636815831397968
"O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1ccc(F)cc1
",3.1283,0.686258023732,1.961288325222496
"O=C(NC[C@@H](O)COCC1CC1)c1cc2c(s1)-c1ccccc1CC2
",3.031,0.791907710602,2.8989543070960018
"O=C(OCCCn1ccccc1=O)c1ccc(N2CCCC2)c(F)c1
",2.8347,0.593098387022,2.1323935438689503
"Cc1ccc(-c2nc(COC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cs2)cc1
",3.72702,0.518560918945,3.0338780397336222
"O=C1c2ccccc2C(=O)N1CCCOc1cccnc1[N+](=O)[O-]
",2.0549,0.34966806837399994,2.1560350664334567
"C[C@H]1CCN(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c2ccccc2S1
",2.8949,0.553680441904,2.860394298227685
"CC[NH+](Cc1ccccn1)C[C@@H](CBr)C(C)(C)C
",2.5436,0.797397807117,4.445610318712076
"O=C(CSCC(F)(F)F)N[C@H]1C=CCCC1
",2.5068,0.778936529899,3.4678053924215373
"COC(CNC(=O)[C@H]1CC[C@@H](C[NH3+])O1)OC
",-1.489,0.579733241189,4.166671611253878
"COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
",3.0182,0.406325412055,2.19904173269685
"COC(OC)[C@@H](C)N[C@H]1CC[NH2+]C1
",-1.0809,0.5690206765470001,5.092542256543743
"Cc1cc(C)n(-c2nc3ccc(N4CCCC[C@@H]4C)cc3s2)n1
",4.47764,0.665959226682,2.8595882984386467
"Cc1cc(CNC(=O)C[C@H](C)CC(=O)[O-])cc(C)c1F
",1.22494,0.861862526497,3.1758252523775603
"O=C1[C@@H](Oc2ccccc2F)[C@H](c2cccnc2)N1c1ccccc1
",3.7562,0.6625129136,2.8801816141551857
"CC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)[O-]
",0.6879,0.619663904856,4.0230484768424395
"CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(C)no1
",2.5352200000000003,0.781953219971,2.5652236191450117
"COC(=O)c1cc2c(oc1=O)CCCC2
",1.3052,0.660046414223,2.3562441078149057
"COc1ccc(-n2nc(C(=O)N3CCC[C@@H](CO)C3)cc2C)cc1
",2.03382,0.936347753148,2.569614381696708
"O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2nsnc2c1
",3.7435,0.560337756417,2.892338975174235
"O=C(COC[C@H]1CCCCO1)N1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
",2.39,0.7715523977519999,4.315643054842089
"O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccccc1I
",4.9197,0.435941968263,2.248178078715293
"CC[NH2+][C@]1(CO)CCC[C@H](N(CC)c2ccccc2C)C1
",2.07832,0.8458558429899999,4.1636670526515696
"C[C@@H]1/C(=N/O)C[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1
",3.745,0.464775511563,3.5841019498305844
"COC(=O)c1ccc(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc1
",3.3456,0.825766119344,2.6081220229752216
"CNC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
",3.3173,0.894403833242,1.7448958169298765
"O=C(NNC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1)c1cccnc1
",2.5482,0.657675701184,2.5491972628087414
"COc1ccc(C)cc1CNc1nnc2n1CCCCC2
",2.93362,0.930208447863,2.3268292446440224
"CSc1cccc(N2C[C@H](c3nc4ccccc4n3CC(C)C)CC2=O)c1
",4.9347,0.5646068618110001,2.8007047570331025
"COc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1cc(F)ccc1[N+](=O)[O-]
",3.9261,0.38375274813,2.472619102066941
"C[C@@H](O)c1ccc(F)cc1OCC(C)(C)C(=O)[O-]
",1.0339,0.864655515976,3.217753194128949
"CCOc1ccccc1NC(=O)CNc1ccc(C)cc1OC
",3.45292,0.804080056959,1.762104033328864
"COc1ccc([N+](=O)[O-])cc1O
",1.3090000000000002,0.540690495452,1.7785862729462991
"O=C(Cn1nnc(-c2ccc(OCc3ccccc3)cc2)n1)N1CCOCC1
",1.7779,0.654013965534,2.0992331239027
"Cc1cc(NC(=O)c2coc(NC(=O)c3cccs3)n2)sn1
",3.00562,0.756201125723,2.795925554988953
"CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1
",3.7365,0.542305554672,2.046707924301577
"CCN1C(=O)/C(=C2\Sc3ccccc3N2C2CCCCC2)SC1=S
",4.9807,0.51252326801,2.688717084926473
"CCCS(=O)(=O)N1CCC([NH2+][C@H]2CSCC(C)(C)C2)CC1
",1.2857,0.832941642424,4.44701937039662
"C=CCNC(=O)COCC(=O)Nc1ccc(F)cc1
",1.083,0.735380850409,1.951894226543386
"CCCCO[C@@H]1C[C@@H](N(C)C(=O)c2cnn(C)c2)C1(C)C
",2.4759,0.756451433415,3.625630135064253
"CC(C)[C@@H]([NH3+])c1cccc(C(F)(F)F)c1
",2.6444,0.787215481233,3.2590125210842222
"CN(Cc1ncnn1C)C(=O)CSCc1cc(-c2cccs2)on1
",2.4234,0.641520519709,2.8121826367659377
"CC[C@@](C)(NC(=O)CCCc1ccc(C)s1)c1nc(C)cs1
",4.58574,0.768069777236,3.23853916455
"CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2SCCc3ccccc32)C1
",2.1441,0.912021570289,3.279497841743652
"N#Cc1ccc(F)c(CSc2ccc(F)cc2N)c1
",3.71098,0.66717093495,2.261836461666752
"O=C(c1ccc(Cl)cc1)N1CCC[C@@H]2CCCC[C@@H]21
",4.1348,0.726693453119,2.5254506808286656
"COc1ccnc(N[C@H](CO)[C@@H](C)c2ccccc2)n1
",2.0617,0.846740905442,3.045593807999229
"Cn1c(=O)c2[nH]c(CN(CCCO)c3ccccc3)nc2n(C)c1=O
",0.3493,0.6883238181929999,2.5483934339788394
"C=C(C)COCC[NH2+][C@H](C)c1ccc(C)cc1
",2.21212,0.569468881959,3.776336264871208
"CC(=O)c1ccc(NC(=O)c2cc(C#N)cn2C)cc1
",2.35168,0.8680704721879999,2.146239152034795
"CCOC(=O)C1=C(C(F)(F)F)N=C2[N-]C=NN2[C@@H]1c1cc(OC)ccc1OC
",3.1266,0.7034095320720001,3.9282097164811236
"O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1cccs1
",2.9683,0.530993852443,2.243963414636738
"CC(C)CCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21
",1.7907,0.535964154261,2.8874186853307453
"O=C(NC[C@H]1COC2(CCCCC2)O1)c1ccc(Cl)cc1
",3.1456,0.920083726001,3.094220758487785
"O=C1CCN(CCOc2ccccc2F)c2ccc(F)cc2N1
",3.1924,0.927275304023,2.1955397729738344
"CCC[NH+]1CCCC[C@@H]1C(=O)NCCCn1c(C)nc2ccccc21
",1.69842,0.758014267156,4.025588358096175
"O=C(Nc1ccc(O)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br
",4.4725,0.198215313364,2.236849592196561
"O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN1C(=O)c1ccc(F)cc1
",3.7224,0.8942767887049999,2.142203974456889
"O=C(NC[C@@H]1C[C@@H]1c1ccccc1)NOC1CCCC1
",2.9635,0.8032533784460001,3.165966085498715
"CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2C#N)cc1
",4.00508,0.614738702896,2.3110597470239056
"CCc1noc(CC)c1CC(=O)N1CC[C@H](C)[C@H](O)C1
",1.5712,0.917093974076,3.543005644583697
"CC(=O)SC[C@@H](C)CCl
",2.141,0.600222818742,3.3900427838305336
"COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1
",0.7887,0.431674298835,2.629122150190481
"Cc1ccc([C@@H](C)N(C)C(=O)c2nnn[n-]2)s1
",1.0319200000000002,0.8243847045029999,4.282289456360569
"Cc1cccc(-c2nnc([C@@H](C)N3CCn4c(C)nnc4C3)o2)c1
",2.5217400000000003,0.735842493266,3.0581479150431563
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(C(=O)Nc2cnccc2C)cc1
",1.75052,0.786336213144,2.9404683469154484
"Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1cccc(Cl)c1-n1cccn1
",2.65974,0.551728870506,2.7466934258700637
"CCCC(=O)N1CCC[C@H](C(=O)N[C@H](CC)c2ccc(C)c(F)c2)C1
",3.74012,0.8267340477799999,2.851971635688148
"COc1ccc2cc(Br)ccc2c1CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
",3.5228,0.438830310144,2.1980615027178056
"CCc1ccc(CN(C(=O)c2nccn3ccnc23)C2CC2)cc1
",3.0965,0.7165988116859999,2.466919760511757
"COc1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccc4ccccc4c3)s2)cc1
",3.0904,0.5408881289199999,2.3688878865430034
"O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(OCCCO)CC1
",1.7684,0.757703122911,2.7245418537637747
"C[C@@H]1C[C@H](OCC(=O)N(C)CCC[NH3+])CC(C)(C)C1
",1.3082,0.800550632035,4.006468418385226
"O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",3.7468,0.428206571823,2.2788436012508644
"COc1ccc([C@@H](O)c2cccc(F)c2)cc1
",2.9160000000000004,0.873668933664,2.0858898450676087
"COc1ccc(/C=N/NC(=O)c2cc(C)nc3ccccc23)c(C(=O)[O-])c1OC
",1.68782,0.508561338954,2.599049536905841
"O=C(CSc1cccc[n+]1[O-])Nc1ccc2nc(C3CC3)sc2c1
",3.5379,0.42062682021,2.5273371518161056
"O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccc(F)cc1F
",3.8635,0.553902240623,1.9298146898252124
"Cc1nn(C)c(Cl)c1S(=O)(=O)NC(C)(C)c1ccc(Cl)cc1
",3.24892,0.89357866394,2.48504829087376
"C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc(N3CCCCC3)sc2c1=O
",4.06852,0.316553674358,2.505371810776122
"Cc1ccccc1NC(=O)C1(c2ccccc2)CCCC1
",4.44552,0.8454193229320001,1.8466173909239725
"Cc1ccc(CNC(=O)[C@H]2SCCc3ccccc32)s1
",3.70332,0.910352640134,3.0571196620667638
"Cc1cc(C(=O)NCc2cnn(C)c2C)ccc1[N+](=O)[O-]
",1.8751400000000005,0.6909893459399999,2.1432266163835862
"Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N[C@H]1CCCC[C@@H]1C
",2.37772,0.8948804678929999,3.1633413375111274
"CCn1cc(C)c(C(=O)[O-])c1CC(=O)N1CCc2ccccc21
",1.31172,0.8645754508650001,2.8225109268199877
"C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1ccco1)CC(F)(F)F)C2=O
",2.6712,0.766355966698,3.827460724514541
"O=C(CSC1[NH+]=c2ccccc2=[NH+]1)Nc1ncc([N+](=O)[O-])s1
",-2.8792,0.419050324896,4.106481598944997
"CC(C)CC1=C[C@H](C[NH+]2CCC(n3cc([C@@H](C)O)nn3)CC2)N=N1
",1.3156,0.832947410459,5.239523545819052
"COc1ccc(CN2C(=O)NC(=O)/C(=C\c3c(OC)ccc4ccccc34)C2=O)cc1
",3.519,0.496513874661,2.2227690882177833
"CC(=O)Nc1cccc(C(=O)N2CC[C@H](OCCC(C)C)C2)c1
",2.9222,0.869487626417,2.4898726515855003
"Cc1nnc(SCc2cc(Br)ccc2OC(F)F)n1N
",2.9565200000000003,0.645883203282,2.488646984202626
"O=C(c1cccc(OCc2cccnc2)c1)N1CCC1
",2.5065,0.85422961924,1.7293441773543032
"CCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc[nH+]c1N(C)C
",2.0271,0.8630652808670001,3.2207924832266546
"CC[C@H](CO)N(CC(=O)NC1CCN(C(C)=O)CC1)c1ccccc1
",1.391,0.7900627114800001,2.8415006807223744
"COc1ccc([C@H](O)[C@@H](C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
",2.8549,0.447835490117,2.868341611383194
"OC[C@@]1([NH2+]C2CC2)CCC[C@H]1CCOC1CCCC1
",1.5927,0.742961348437,4.4839413101992935
"O=S(=O)(c1ccc(F)cc1)N1CCC(COCc2ccccc2)CC1
",3.4432,0.7731812055600001,1.8782762361766423
"Cc1n[nH]cc1C[NH+]1CCC[C@@H]1CC(=O)c1ccc(F)cc1
",1.67752,0.83243742451,4.5435747648205735
"Cc1ccc(-c2nnc([S-])n2CC(=O)N2CCOCC2)cc1
",1.01812,0.80214302359,2.661329950593352
"Cc1cc(-c2nc(C)sc2CC(=O)N[C@@H](c2ccccc2)C2CC2)c(C)s1
",5.60686,0.574141788369,3.0298355104901735
"COC(=O)[C@H](C)NC(=O)c1cc2cc(C)c(C)cc2o1
",2.34094,0.8738832425920001,2.5937547637466936
"CCCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1
",2.2657,0.623618056004,3.673853241039319
"C[C@@H]1CC(NC2=[NH+]CCCC2)C[C@@H](C)C1
",1.0637,0.6724617037899999,4.62543267363937
"CC[NH2+]C1CC(c2cccnc2)C1
",0.9109,0.74138173789,3.5435104360795115
"Nc1[nH]nc(-c2cccnc2)c1-c1cccc(F)c1
",2.86,0.73299417122,2.3194106218461954
"CCCn1cc([C@H](C)[C@H](C)[NH2+]C(C)C)cn1
",1.7569,0.790599083356,4.2869027707920155
"Cc1cccc(OCC(=O)NC[C@@H](O)c2ccc(C(F)(F)F)cc2)c1
",3.24242,0.8248550747169999,2.412304139871921
"C=CCn1c(=O)c2ccccc2n2c(SCc3nnnn3CCC)nnc12
",1.919,0.357905407844,2.6844170860983776
"Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2)co1
",4.21332,0.6921644583200001,2.144330305518212
"C=CCn1nnnc1SCC(=O)NC(=O)Cc1ccccc1
",0.8367,0.610498193084,2.2676420385054388
"Cc1ccccc1C[NH+]1CCN(CC(=O)Nc2ccccc2)CC1
",1.3342200000000002,0.880307469481,2.9155864303636445
"[NH3+][C@@]1(C(=O)[O-])CC[C@H](Sc2ccc(Cl)cn2)C1
",0.1102,0.8694497917659999,4.590663605560417
"O=C1COc2cc(NC(=O)NNc3ccc(F)c(F)c3F)ccc2N1
",2.5834,0.503519006303,2.5161101372755432
"Cc1ccc(-n2cc(S(=O)(=O)c3ccc(C)cc3)[nH]c2=O)cc1
",2.61524,0.800725499313,2.3072392922046028
"COc1ccc(-c2cc(CN(C)S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)on2)cc1
",4.8431,0.502920112527,2.416925815102168
"CC(=O)Nc1ccc(-n2ccnc2C)nc1
",1.5341200000000002,0.835528748374,2.142997706117564
"C[C@H]1C[C@@H](C)CC(O)([C@]2(C#N)CCc3ccccc3C2)C1
",3.87248,0.8225180894499999,4.123672231390255
"Cc1c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
",4.31642,0.48362565003,1.8908258666014388
"O=C(Nc1cc(N2CCCC2=O)ccc1Cl)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
",4.3501,0.398800935641,2.73785801549994
"C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccn(Cc2ccccn2)n1
",2.60408,0.737631195366,2.7335756373060978
"Cc1ccc(NC(=S)NC(=O)C2CC2)cc1Cl
",2.87142,0.804476007558,1.92995654839574
"CN(C)c1ccc(/N=C2/C(O)=C(c3ccccc3)c3cccc[n+]32)cc1
",3.9494,0.707288643466,2.9329297971559694
"COC(=O)c1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccn1
",2.2473,0.865205049645,2.0920895893727423
"CNC(=O)CCNC(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
",-2.2808,0.5332474308649999,3.5907907991718604
"CCOc1ccc(NC(=O)c2c(O)cccc2O)cc1C
",3.05722,0.7978185808079999,1.924509402925537
"CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(F)cc2)c1
",3.7514,0.723031101504,2.0436810566056534
"CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C(=O)[O-])CCC[C@@]21C
",3.2104,0.829368157705,3.9494414483113087
"C#CCN1CCN(C(=O)N[C@@H](c2cccc(OC)c2)c2nccn2C)CC1
",1.4785,0.821448975123,2.9275642974926437
"CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1
",4.6286,0.522620446924,1.9759094894636584
"O=C(Cc1ccc(F)c(F)c1)NCc1ccccn1
",2.2187,0.92003686884,1.8213848409604123
"CC(=O)c1ccc(C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)cc1
",4.6896,0.767795165158,2.3546366472910165
"CC1(C)C[C@H](n2c(-c3ccccc3)nc(=S)c3c2CCCC3)CCO1
",5.28849,0.661727369215,3.2103562301729243
"CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccccc2F)C1
",4.2006,0.641135868084,2.9602704723578146
"Cc1ccsc1[C@H](O)[C@@H]1CCOC2(CCC2)C1
",3.43922,0.855130459604,4.125296197756372
"C[C@@H]1CCC[C@](CNC(=O)[C@](C)(N)C(F)(F)F)([NH+](C)C)C1
",0.4757,0.7216196796969999,4.954777967399092
"CCOCC(=O)N1CCCC[C@@H]1CC(C)=O
",1.3831,0.720182323689,2.702519028785174
"C#CCN1CCN(C(=O)c2c(C)nc(C(C)C)nc2SC)CC1
",2.02132,0.481926735338,2.7230716411057028
"Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc([N-]S(C)(=O)=O)cc1
",5.76912,0.537594905894,3.055554028366087
"COc1ccccc1[C@@H](C)Nc1ncnc2c1cnn2-c1ccccc1
",3.9972,0.57134902319,2.5612647466178373
"O=C(c1cc(O)nc2ccccc12)N1CCN(c2cnccn2)CC1
",1.6928,0.773504650943,2.3050739969774856
"CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc([N+](=O)[O-])o1
",2.8832,0.467737595396,2.6683938147248547
"Cc1ccc(Cl)cc1S(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",0.79742,0.839494088187,3.5224085051193885
"COc1ccccc1Oc1ccc(CNC(=O)Nc2cccnc2C)cc1
",4.51262,0.646128136658,1.9334833582877256
"Ic1ccc(N[C@@H]2CCCc3cccnc32)cc1
",4.1757,0.7903673216220001,2.7071614577240446
"CC(C)CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1
",3.9395,0.496074522917,3.550203632261308
"COc1ccc(CC[NH2+][C@@H]2CCCC[C@@H]2C(C)C)cc1S(N)(=O)=O
",1.6633,0.7862958620780001,3.924851044790669
"CCCCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(F)cc3)cs2)c1C
",4.6085400000000005,0.6165420417,2.28521705495543
"C[C@@H]1CN(Cc2cccn2C)C[C@H](c2ccc(F)cc2)O1
",3.1262,0.851738735089,3.0531799731209324
"O=C(NCCN1CCOCC1)C1CCN(c2nnc3ccccn23)CC1
",0.3941,0.851831264379,2.3833575613917333
"COc1ccc(OC)c([C@H](C)NC(=O)C[NH+]2CCCC[C@@H]2CO)c1
",0.3107,0.685137711934,4.226355363739184
"C[NH+](C)CCC1CCN(C(=O)Nc2cccnc2Cl)CC1
",1.5135,0.8362124351610001,3.104449096312223
"CC(C)Cn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1Cl
",4.6521,0.40763810196,2.446875642756078
"COC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OC)c(OC)c1)[C@H]1CC=C[C@H]21
",5.38782,0.476335630751,3.5984334565223364
"O=C(Nc1cccc([C@H]2C=C(c3cccnc3)Nc3nnnn32)c1)c1ccc(Cl)cc1Cl
",4.6832,0.435070932562,3.2726826793202566
"CCC[NH2+][C@H](c1ccnn1CC)[C@@H]1C[NH+]2CCN1CC2
",-1.4998,0.70485599178,6.343189773978512
"CC1(C)C(Nc2cc(C(=O)[O-])cc(Cl)n2)C1(C)C
",1.945,0.8551970174179999,3.310463920975192
"Cc1cc(NC(=O)N[C@H]2CCCc3c2cnn3C)ccc1C(=O)NC(C)C
",3.06582,0.764695790869,2.82411703275738
"COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)c(O)c1
",2.4013,0.908343296263,1.8126954669458737
"C[C@H]1CN(C(=O)CC(Cc2ccccc2)Cc2ccccc2)CCO1
",3.7254,0.780942668902,2.513862420900004
"COc1cc(C)ccc1OCCC(=O)NC1CCC(O)CC1
",2.1922200000000003,0.8477239000679999,2.0041729849783216
"CCCn1c(C)cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
",2.90204,0.334271575264,2.391111630963417
"CCc1nc(NC(=O)COc2ccc(C#N)cc2)sc1C
",2.9031,0.913381564289,2.1314540506798885
"COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(=O)NC2CC2)CC1
",0.6685800000000001,0.7677268612729999,2.734042360172273
"O=C([O-])c1ccccc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
",1.894,0.532699978502,2.5856391926072533
"CCC[C@H](C)Nc1nc2ccc(C)cn2n1
",2.63822,0.854528194245,2.9736607770369208
"Cc1cc2c(c(=O)o1)[C@@H](c1cccc(Oc3ccc(Cl)cc3)c1)C(C#N)=C(N)O2
",4.6121,0.651228002413,2.9556876922529667
"C#Cc1cccc(NC(=O)CCC(=O)c2ccc(OC)c(F)c2)c1
",3.4172,0.6406010808070001,2.0619717247707303
"C[C@H]([NH2+][C@@H]1CCN(c2cccc[nH+]2)C1)c1cnc2ccsc2c1
",2.0137,0.801130228969,5.028156306658072
"CCC[C@@H]1C[C@H]1NC(=O)CCc1c(C)nc(-c2ccncc2)[nH]c1=O
",2.37772,0.8103816250720001,3.377771456687725
"CCCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)cc1F
",4.52682,0.650198296897,2.363969004742902
"C=CCn1c(C)cc(C(=O)CN2CC[NH+](C(C)C)CC2)c1C
",1.08254,0.6379177977430001,3.6191148956482966
"CCC[C@@H]1CCc2nc(NC(=O)c3cc(C4CC4)on3)sc2C1
",4.1658,0.858068892058,3.138120466270814
"CCc1nc2ccccn2c1N(C(C)=O)C1CCCCC1
",3.5823,0.8427755979699999,2.580149774278324
"CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1NCC(=O)NCCc1cccc(C)c1
",3.06982,0.7265576384129999,2.4650136394699427
"CCCn1nnnc1CSc1nncn1-c1ccc(C)c(Cl)c1
",2.91792,0.631365689947,2.5471229897570518
"Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
",3.57502,0.7867972321080001,2.016309346453406
"CCOC(=O)[C@H]1C[NH2+]CCN1c1nc2ccc(Br)cn2n1
",-0.1931,0.7979135518800001,4.108887460582299
"Cc1ccncc1NC(=O)N1CCN(C(=O)N(C)C)CC1
",1.22112,0.855810001466,2.1906945488141325
"Cn1cc[nH+]c1-c1cccc(NC(=O)c2cn(-c3ccccc3)nn2)c1
",2.3392,0.617184834264,3.0238487202328908
"CN(C)S(=O)(=O)c1ccc(CNC(=O)C(C)(C)C)s1
",1.6607,0.927352435416,2.372152240227813
"CCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O
",3.8089,0.433210608523,3.285954041875792
"C[NH+](CCC(N)=[NH2+])[C@@H]1CCSC1
",-2.487,0.35784343764300003,6.157887074935761
"CC(=O)N[C@H]1CCCN(CC(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)C1
",2.9015,0.795144469972,2.6718942635266103
"Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)NCc2csc(-c3cccs3)n2)cc1F
",4.6318199999999985,0.575806045887,2.8298647601870663
"CC(=O)N/N=C(/C)c1ccc2ccccc2c1
",2.6999,0.617733611848,1.9076108126097877
"COc1ccc(OC)c([C@H]2CCCN2C(=O)N[C@H](C)CCSC)c1
",3.6919,0.790585301155,2.954772222120804
"O=C(c1ccc(-n2ccnn2)cc1)N1CCC[C@@H](c2ncc[nH]2)C1
",2.0102,0.80376306758,3.002631649557264
"COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cc(C)on3)nc12
",4.75674,0.467480520929,2.339336775431894
"O=C(NCCOc1cccc(F)c1)Nc1ccc(NC(=O)C2CC2)cc1
",3.3747,0.6520483877619999,1.8363529821871545
"Cc1ccc([C@@H](CNC(=O)COc2ccc(F)cc2)[NH+]2CCCC2)cc1
",2.0491200000000003,0.800175413604,3.5282968680753264
"COc1ccc(C)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)c1C
",5.38705,0.488497755752,2.8516869042335973
"C[C@@H](NC[C@H](O)c1ccc(F)cc1)c1nc2ccccc2n1C(F)F
",3.9547,0.684082260347,3.0362030833709
"CC[C@@H](C)[C@@H](C)NC(=O)c1c(C)nc(C2CC2)nc1SC
",3.54872,0.629511424092,3.315306291802252
"Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(N(C)C)[nH+]c2)on1
",2.23212,0.944293171489,3.896010417857689
"Cc1cccc(CNC(=O)Nc2cccc(C3SCCS3)c2)c1
",4.7953199999999985,0.80045360134,2.236976971596107
"CCOC(=O)[C@]1(C)CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
",2.4933,0.672559533536,3.072950878911225
"CCS[C@H]1CCCC[C@H]1NC(=O)N1CCN(C(=O)c2ccncc2)CC1
",2.6133,0.874649606485,3.1739007652293463
"O[C@]1(c2ccccc2)CSC(=S)N1Cc1ccccc1
",3.3656,0.861526271484,2.7424825267882493
"c1ccc(Cn2cc(CN3CCN(c4cccc[nH+]4)CC3)c(-c3cc4ccccc4o3)n2)cc1
",4.4809,0.36614111052,3.0655177440067263
"CCN(C(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)C1CCCCC1
",4.40434,0.7375691126299999,3.112741032757381
"CSCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
",3.499,0.8104455968880001,2.64108332759664
"Cc1cnc([C@H](C)NC(=O)Nc2cc(Cl)cc(Cl)c2)s1
",4.64102,0.823037976131,2.8024851600170897
"O=C([O-])COc1nc(Nc2ccc(Cl)cc2Cl)nc2c1C[NH+](Cc1ccccc1)CC2
",1.7969,0.564184875841,4.048912565360132
"COc1ccc(C/[NH+]=C(/Nc2ccc(F)cc2)n2sc(C)cc2=N)cc1
",2.08219,0.487766761077,3.285624291958464
"CCOc1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1
",2.49,0.833166405434,1.8432913573769287
"OCCN(c1nc(Br)cn2ccnc12)C1CCCC1
",2.2331,0.938960156918,2.9768461463217197
"CC(C)C[C@H](NC(=O)C=C1C[C@@H]2CC[C@H](C1)[NH+]2C)C(=O)Nc1nccs1
",1.3784,0.662804964433,5.449344678503877
"C[C@@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(C(=O)NC2CC2)cc1
",0.4891,0.769385565696,3.550737717579864
"O=C([O-])C1(n2cnc3ccccc32)CC[NH+](Cc2cccc3nonc23)CC1
",-0.1034,0.549274866393,4.0211561375332066
"CCn1c(=O)c2ccccc2n2c(COc3c(C)cccc3C)nnc12
",3.2599400000000003,0.558561171429,2.297353190087362
"Cc1ccc(C(=O)/C=C/c2ccccc2F)o1
",3.62322,0.579746305111,2.109652158763634
"CC(C)CCS(=O)(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.1431,0.831148489815,2.6460529400470385
"COc1cccc(C(=O)NCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1
",2.1787,0.635446321968,2.4305722693227274
"O=C(NC1CCCC1)c1cc[nH+]cc1[O-]
",0.2467,0.771401029674,3.827188574975652
"O=C(/C=C/c1nc2ccccc2o1)OC[C@@H]1CCCCO1
",2.9533,0.6328233113699999,2.8210528948254723
"COc1cccc([C@@H]2CCCN2C(=O)C[C@@H](C)c2cccc(OC)c2)c1
",4.5611,0.7303564740719999,2.7472722246888055
"C[C@H]1CCCC[C@H]1C[NH+]1CCCN2CCC[C@@H]2C1
",1.5657,0.789732781091,4.731135286857752
"C[C@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
",1.36176,0.6492716061230001,3.4493936274662613
"CC1=N[C@@H](CC[NH2+]C[C@H]2CN(c3ccc(F)cc3)N[C@@H]2c2ccccc2Cl)N=C1
",2.9861,0.677286380925,4.842243041381922
"COc1cccc(CNC(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C3=O)CC2)c1
",3.4461,0.732682944292,2.2885961905564702
"CC(=O)CN1C2=C(C=Nc3ccccc31)C(=O)CC(C)(C)C2
",3.4411,0.8220738821699999,2.9569576573128598
"C[C@H]1CC[C@@H](c2nc(=O)c(-c3ccccc3Cl)c([O-])[nH]2)C1
",3.0675,0.915712085287,3.5291705728601768
"[NH3+][C@H]1CC[C@@H]([NH2+]C[C@@H]2CCCCO2)C1
",-0.7181,0.64821208849,5.475048453609654
"C[C@H](C(=O)C1CCCCCC1)c1ccccn1
",3.7246,0.720858471814,2.6152632163391925
"CN(C)C(=O)Nc1cccc(CNC(=O)c2cn(C)nc2C(C)(C)C)c1
",2.7411,0.8783628249940001,2.363481137815308
"CC(C)CNC(=O)NC(=O)COc1ccc(C=O)cc1
",1.3597,0.7777643315360001,1.9664632079788509
"CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2C2CC2)cc1
",2.0144,0.83978930705,3.0345462176279465
"Nc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)s1
",2.6937,0.837610485755,2.1871142850289442
"O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccncc1
",3.8416,0.359965174029,2.772650335455204
"C[NH+]1CCC(N2CCC[C@@H](NC(=O)CCc3ccsc3)C2)CC1
",0.9384,0.8519862790710001,3.860690834708348
"Nc1c(C[NH+]2CCCCCC2)c(=O)oc2ccccc12
",1.3341,0.8206304306669999,3.5841057158158405
"CCC[NH2+]Cc1cn([C@@H]2CCO[C@@]3(CCSC3)C2)nn1
",0.9787,0.835043625572,5.420346861763576
"COc1ccccc1-c1nc(-c2ccccc2OCC(=O)Nc2cccc(C)c2)no1
",4.7381199999999986,0.44849820565,2.0481667805254737
"CC1CCC(NC(=O)c2cccc(OCc3cscn3)c2)CC1
",4.0306,0.867858827393,2.1837064779106883
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)c(Br)c2)NC(=O)N1C
",3.5099,0.792217189885,2.9148367909297614
"Cc1ccc(-n2c(SCC(=O)N/N=C\c3ccccc3)nc3ccccc3c2=O)cc1
",3.93652,0.211079882511,2.0842837036023987
"COc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc1OC
",2.1787,0.586801664827,2.645895656550774
"Cc1ccccc1CSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1cccc(F)c1F
",3.72102,0.810180960122,3.813024369894793
"CC1(C)CN=C2SCC(=O)N2C1
",0.9576,0.5695921821600001,3.452998904065181
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[NH+](C)CC2)c1C
",0.8293799999999999,0.8929235001000001,3.8751455924504303
"CCOC(=O)c1ccc(Cn2c3c(c4cc(F)ccc42)C[NH+](C)CC3)cc1
",2.5762,0.7180567261849999,3.4559245372528853
"C[C@@H]1OCC[C@H]1C(=O)Nc1ncc(N)cc1Br
",1.7898,0.8789152110100001,3.5629578772461783
"CC(C)N(C)c1ccc(NC(=O)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1F
",0.7906,0.6873216857960001,4.007114303690886
"Cc1ccc([C@H](C)N(C)C(=O)c2sc(C)nc2C)cc1
",3.90156,0.829600444611,2.5522598919518216
"CC(C)(C)C(=O)Nc1cc(C(=O)[O-])ccc1C(=O)[O-]
",-0.6018,0.8152111296690001,3.065584579317296
"COc1ccc([C@@H]2C[NH2+]CCO2)cc1
",0.3299,0.7528233415350001,3.747672211958589
"O=S(=O)(NCCn1c(C(F)(F)F)nc2ccccc21)c1ccccc1Cl
",3.687,0.68696862739,2.2378102586944313
"CC[NH+]1CC[C@H](C[NH2+]Cc2ccco2)C1
",-0.7323,0.689416474217,5.739420590373799
"COC(=O)C1=C(C)C(C(=O)[C@@H](C)N(C)c2ccccc2)=N[C@H]1C
",2.4130000000000003,0.7833044645839999,3.611461262139024
"CCOCC(=O)Nc1cc(C#N)ccc1Cl
",2.18668,0.8773610140270001,1.9507698040196608
"CC(C)C[C@H](C[NH+](C)C)Nc1nc2cc(N)ccc2o1
",1.3811,0.7052918856929999,3.9454322928842234
"O=C(CSc1nc2ncc(Cl)cc2[n-]1)N1CCC[C@@H]2CCCC[C@H]21
",3.5137,0.762880458925,4.150398057777683
"Cc1ccccc1N[C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",2.30142,0.841674889815,4.218573382054143
"Fc1cc2ncnc(N3C[C@@H]4[C@H](C3)C[NH+]3CCCC[C@H]43)c2cc1F
",1.4114,0.866784753414,4.7628394034003305
"O=C1S/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1Cc1ccccc1Cl
",5.1767,0.6400142151820001,2.097817677814353
"O=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1
",3.1976,0.619695248222,3.3080097066408123
"O=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1cc(F)cc(F)c1
",3.0162,0.533874295687,2.3999159718280314
"Cc1ccc(CC(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)cn1
",1.62582,0.744007180427,2.7912866147883086
"CC(C)[C@@](C)(C#N)NS(=O)(=O)c1ccc(F)cc1Cl
",2.69568,0.925386756304,2.8925633174266068
"CC(C)c1nnc(CCC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)o1
",4.0949,0.775954781885,2.4712440855807607
"Cc1cccc(C)c1NC(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1
",3.0152400000000004,0.872980812033,2.546797164238857
"CCC[NH+]1CCC(C[NH2+][C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",0.4433,0.7235500441060001,6.638194683944649
"Cc1ccc(O[C@@H](C)C#N)c(C[NH3+])n1
",0.4228,0.770033422514,3.8762577456803218
"Cc1ccc(NC(=S)NNC(=O)c2ccc(-n3ccnn3)cc2)c(C)c1
",2.51554,0.487284773145,2.2692585954927673
"CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3)cc21
",4.0847,0.802011751932,2.118497561118033
"N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CCCC2
",4.49708,0.7223607060539999,2.2612594055800344
"C[C@H]1CCC[C@H](OCc2cccc(NC(=O)NCc3nncn3C)c2)C1
",3.2321,0.8185111240090001,3.101459534460117
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1cnc2ccccc2c1=O
",3.4005,0.7831907772069999,3.222689246147228
"Cc1csc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)n1
",4.92362,0.641431162147,2.403100019553353
"CSc1nc(C)c(CCC(=O)OCC2CCCCC2)c(=O)[nH]1
",2.85632,0.491103589882,2.575690850983284
"CCN1C(=O)[C@@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OC)c2ccccc21
",1.5274,0.8325546260019999,3.5924301367968834
"CCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1
",0.9292,0.685556583366,2.7643112718149734
"CC[NH+]1CCC[C@H]1CNC(=O)C1CCN(C(=O)Nc2ccc(N3CCOCC3)[nH+]c2)CC1
",-0.2354,0.581645064261,4.696153454886188
"Cc1cccc2sc([C@H]3CCC[C@H]([NH3+])C3)nc12
",2.87282,0.820401683489,3.798588633116447
"CC1(C)CC(NC(=O)COc2ccc(F)cc2F)CC(C)(C)[NH2+]1
",1.7428,0.891745906962,3.13718096404083
"CCC(CC)c1cc(CN[C@H](C)c2cnc3cc(C)nn3c2C)on1
",4.08854,0.674733179768,3.410049471931166
"Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(C#N)cc1
",3.9261,0.8986195811759999,2.2776251670720686
"CC1(C)CC(=O)c2cnc3c(C(=O)NC[C@@H]4CCCO4)cnn3c2C1
",1.7932,0.92558799504,3.1502483482660986
"C=CCOc1ccc2[nH]cc(CC[NH3+])c2c1
",1.5171,0.7398804810230001,2.9265387763516766
"O[C@H](CC[C@H]1CCCO1)C1([NH+]2CCCC2)CCCC1
",1.298,0.796855190408,4.828133318191302
"CCN1C(=O)Cc2cc(NC(=O)c3ccc(OC(C)C)cc3)ccc21
",3.6351,0.881839275729,2.0375811262865327
"CNC(=O)COc1ccccc1C[NH+]1CCC[C@H]1c1nncn1C
",-0.1401,0.797642727969,4.252862233601858
"CC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1
",4.6536,0.247895416621,2.767281585300108
"CC[C@@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc2c(c1)CC(=O)N2C
",2.5513,0.7448816635259999,4.330783705209292
"COCCN(C(=O)NCc1ccccc1C)[C@H]1CCS(=O)(=O)C1
",1.34012,0.857163680574,2.7420392381239616
"CN(C[C@@H](O)C1CC1)C(=O)c1ccc(COc2ccc3ccccc3c2)o1
",3.8547,0.6687203832590001,2.8065129488412968
"Cc1ccc2nc(NC(=O)CCn3nc(C(=O)Nc4ccc(C)c(C)c4)ccc3=O)sc2c1
",4.05936,0.4339334340860001,2.315221194281495
"CC(C)OCc1cccc(NC(=O)[C@H]2CN(C)CCO2)c1
",1.8807,0.905750489229,2.729635348457135
"CCc1cccc(N[C@@H]2c3ncccc3C(=O)N2c2cc(OC)ccc2OC)c1
",4.4323,0.6465412670440001,2.835319614312688
"CCCc1cc(NC(=O)NCc2ccc(-n3ccnc3C)nc2)n(C)n1
",2.5834200000000003,0.7108825557080001,2.5894583875925594
"C[C@H]1CN(C(=O)Nc2ccccc2C(=O)N2CCCCC2)C[C@H](C)O1
",2.9538,0.887900531391,2.7706995173594464
"COC(=O)CNC(=O)c1cn2ccc(C)cc2n1
",0.54552,0.8192994650990001,2.3105335798380686
"Fc1c(CBr)cccc1C(F)(F)F
",3.7394,0.515380043675,2.2979913337192333
"CCOC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1
",3.5342,0.802002044613,1.5942652167608156
"CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1sccc1C
",4.66722,0.720132383605,3.161743614428452
"Cc1ccccc1[C@@H]([NH2+]Cc1ccc(NC(N)=O)cc1)C1CC1
",2.70032,0.7506214510770001,3.3428160983310624
"CCc1nc(CC(=O)NCc2ccc3c(c2)CCCN3C)cs1
",2.9468,0.90872049761,2.3072341785682404
"Cc1c(CNCCc2ccncc2)cnn1C
",1.45582,0.798596836331,2.1730800826254857
"C=CCCOCCNC(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.095,0.593099794352,2.8490528017324888
"Cc1nc(NCc2ccccc2)cc([C@H]2CCN2Cc2c[nH+]cn2C)[nH+]1
",1.91582,0.7431362239899999,4.4662787142291736
"Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2F)c1
",4.1733400000000005,0.613100264481,1.9597025283588323
"C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@@H]1O
",5.0906,0.529180917746,4.776538945218232
"Cc1nc2sc([C@@H](c3cccc(Cl)c3)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1
",1.32782,0.6151193669730001,4.161199275672361
"CCN(CC)C(=O)c1cnn(-c2ccc([O-])nn2)c1C(F)(F)F
",1.2367,0.852523797064,3.0697948598224687
"O=S(=O)(Cc1ccc(F)cc1)NCc1cc(-c2cccs2)n(C2CCCC2)n1
",4.4854,0.587170254233,2.5600331856883027
"C=CCn1c(SCc2ccc(C(=O)NC)cc2)nnc1-c1ccco1
",3.3760000000000003,0.510050790997,2.2832512361766426
"C#CCN1CCN(C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)CC1
",-0.6525,0.682322862684,3.3491152510298425
"CC(C)(C)OCc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N3)cc1
",4.1403,0.743087725671,2.220039183878834
"Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1
",3.7059,0.4986478386680001,2.1766541386878093
"Cc1ccc(N2C[C@H](C(=O)N3CCC[C@H]3C(=O)NCc3ccco3)CC2=O)cc1
",2.24832,0.843742928019,2.912594073097848
"CN(C(=O)CNc1cc([N+](=O)[O-])ccc1OC(F)F)C1CC1
",2.2289,0.617449342039,2.3912474771346077
"COCC[NH2+][C@H](C)c1cccc(C(F)(F)F)c1
",1.9762,0.796340983493,3.6460964086127583
"Cc1ccc([C@H](C)[NH2+]CCC(=O)NC2CC2)c(C)c1
",1.59654,0.809569490819,3.4868582274616267
"CC(C)c1nn(-c2ccncn2)c(N)c1Cl
",2.0213,0.871948977317,2.8887932305930875
"C[C@@H](C(=O)NC1CCCC1)[NH+]1CCCC1
",0.1124,0.700687139368,4.232236547505028
"Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\[O-])Cc1csc(C(C)C)n1
",3.56262,0.560432899098,3.058258920901787
"CCOc1ccc(N2CC[C@H](CO)C2)cc1
",1.9039,0.8477336528030001,2.225441178374714
"Cc1c2ccc(=[NH2+])cc-2oc(O)c1CC(=O)[O-]
",-1.6493799999999998,0.68822389227,4.1241083878606215
"N#Cc1ccnc(N2CCC(c3[nH]ncc3-c3cccc(F)c3)CC2)c1
",3.86648,0.755843522716,2.5278667364272227
"COc1ccc2c(c1)CCCN2C(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O
",0.848,0.600534625938,2.4162419102970283
"COc1ccc(N[C@H](C)C(=O)Nc2nnc(C)s2)c(OC)c1
",2.30282,0.8500142038230001,2.546689984222132
"COc1ccc(C[NH2+][C@@H](c2cccnc2)C(C)C)cc1NC(C)=O
",2.5093,0.819398939486,3.4350640034972075
"Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(C)c(-c3nccn3C)s2)cc1
",2.96294,0.675093655655,2.4356724233764826
"O=C(NC[C@@H]1CCC[C@H](O)C1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",3.1071,0.7120068713940001,3.602775007795936
"COc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1
",4.3515,0.45726746419,3.0918401081779905
"Cc1ccccc1C[NH2+]C1(c2cccc(Br)c2)CCOCC1
",3.52682,0.8654327686390001,3.1865649437252186
"O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccncc3)n2)cc([N+](=O)[O-])c1
",2.3501,0.575806199328,2.492648412027087
"Cn1cccc1C[NH+](Cc1cccc(O)c1)C1CCC(O)CC1
",1.6193,0.791984340214,4.0434848019351515
"C[C@@H](CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)[NH+](C)C1CC1
",1.00808,0.675448584446,4.098979682947837
"CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)C(C)(C)C
",2.2879,0.726917804338,2.5045908199643225
"CCOc1ccc(F)c(C(=O)Nc2ccc(Cn3cncn3)cc2)c1F
",3.2556,0.722419535486,2.1924143127484843
"C[C@H]1CN(C(=O)C2CC[NH+](Cc3cccc(-c4ccccc4)c3)CC2)C[C@H](C)O1
",2.7843,0.8615781534,3.857917428056142
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)NC[C@@H]1[C@H]2Cc3ccccc3[C@H]21
",2.1248,0.8732111493629999,3.9569683836012532
"O=C(Cc1csc(-c2ccccc2)n1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.6899,0.586851541919,2.144829857448551
"CCOc1cc(Br)c([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C32)cc1OCC
",4.1200800000000015,0.7443153398919999,3.9369781498447316
"CCC[C@@H](NC(N)=O)C(=O)N[C@H](CC)c1ccc(C)c(F)c1
",2.53842,0.721611542926,2.8559115873201097
"CCOc1ccc(CN2CCN(C(=O)C[C@@H](O)c3ccccc3)CC2)cc1
",2.8532,0.810554352209,2.358612464710042
"CN(C(=O)CNc1cccc(OC(F)(F)F)c1)C1(C#N)CCCCC1
",3.68198,0.8511026583329999,2.6608090957084163
"CSc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cc1[N+](=O)[O-]
",2.1406,0.373763198201,2.6211515910787355
"CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N2CCC[C@@H](C)[C@H]2C)s1
",3.262,0.769192191849,3.2135105300418765
"COc1ccc(NC(=O)Cc2c(C)c3ccc(O)c(C)c3oc2=O)cc1
",3.30524,0.6903657649989999,2.128752566386737
"CC(C)Oc1cccnc1C(=O)NCc1cnn(Cc2ccccc2)c1
",3.0436,0.7029648531460001,2.177919335617508
"CCc1nn(C)cc1NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C
",2.08502,0.761485516401,2.8521737202328907
"Fc1cccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)n1
",4.0805,0.533306171907,2.311702816136988
"COC(=O)c1cc(S(=O)(=O)N2CCCC2)oc1C
",1.1591200000000002,0.781987023487,2.337509617514677
"CCCc1ccc(CN2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cc(C)no2)s1
",4.85712,0.529388408437,3.413811922004996
"O=C(CSc1nnc(CO)n1C1CC1)N1CCC[C@@H]2CCCC[C@@H]21
",2.3786,0.8262190091380001,3.2359485212272765
"COc1ccc(-[n+]2noc([O-])c2S[C@H](C)C(=O)Nc2cccc(C)c2C)cc1
",2.7696400000000003,0.503346879735,3.345138426232909
"Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12
",2.97784,0.377413202598,2.7215788946208197
"COCCN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCCCC1
",3.0126,0.845901949455,3.2194268349551813
"CCCc1nnc(N(C)CCOCC)s1
",1.9633,0.6736437878039999,2.6118441078149046
"C=CCn1nc2c(C)c(C)nc(-c3cccnc3)n2c1=O
",1.75584,0.6912065647310001,2.7714655239523798
"Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1ccccc1
",0.062,0.7333993620379999,2.117706980015541
"C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc3nc(C4CC4)oc3c2)C1
",3.3386,0.823357825732,3.10008976654688
"CCOC[C@@H]1CCC[NH+]([C@@H]2CCN(c3sccc3C#N)C2=O)C1
",1.05648,0.8876995233600001,4.9934710896377235
"Brc1cc(Br)c2nc(N3CCCC3)nc3nc(N4CCCC4)nc1-n-3-2
",3.3253,0.566458143988,2.880000445871058
"CC[C@H](C)[NH2+]Cc1ccc(OC)cc1
",1.5571,0.762897693476,3.4924357276174134
"COc1cc([C@@H](O)COc2ccc(N)cc2)c(OC)cc1Br
",3.1609,0.755914716978,2.602138155722761
"C[C@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(F)c(F)c1
",3.02558,0.854352173576,3.414406565223037
"O=C(Cn1c(=O)c2cccn2c2ccccc21)Nc1ccccc1F
",3.032,0.618671315819,2.050795466945873
"Cc1cccc2sc(C(C)(C)C(C)(C)[NH3+])nc12
",2.90282,0.8659488778799999,3.169491197225172
"CC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCCSCC1
",2.5489,0.8720527283130001,4.36540046676741
"CC(C)OCCN1CCN(C(=O)Cc2ccc(N3CCCC3=O)cc2)CC1
",1.9251,0.7371499541969999,2.189418469330528
"COc1ccc(NCc2ccccc2N2C[C@H](C)O[C@H](C)C2)c(OC)c1
",3.9295,0.8208901570880001,2.826026902443484
"Cc1cncc(CCC(=O)[O-])c1
",0.07252,0.652336586349,2.8314744285407034
"C[NH+](C)C[C@H](O)CNC(=O)CNC(=O)c1ccco1
",-2.369,0.471500782164,3.6372247955089647
"C[NH+](Cc1cc(Br)ccc1O)C1CCS(=O)(=O)CC1
",0.7466,0.8610275903769999,4.122149055863995
"C[C@H](SCC(=O)N(C)CC(=O)NC1CC1)c1ccc(F)cc1
",2.3569,0.838261613663,2.6792841204138083
"C[C@H](SC1CCOCC1)c1ccc(C(=O)[O-])o1
",1.6163,0.8247684226549999,3.8787013835291457
"OC12C[C@H]3C[C@@H](C1)CC([NH2+]Cc1ccc(-c4ccccc4F)o1)(C3)C2
",3.2328,0.882086686246,5.512336769785764
"C/C(=C/CC[NH2+]C1CC1)c1ccc(C)cc1
",2.51422,0.7273774915250001,3.3938653984252545
"C[C@H]1OCC[C@@H]1C(=O)Nc1sc2c(c1C(=O)[O-])CCC2
",0.9638,0.913539943189,3.7985773678604215
"Cc1c[nH]c(=O)n1-c1ccc([C@H](C)[NH2+]CCN2CCCS2(=O)=O)cc1
",0.13392,0.782380112623,4.024235186216881
"CC(C)c1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])n(C)n1
",1.1158,0.7018657783040001,3.188034483459941
"CN(CC(=O)[O-])c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1
",1.6258,0.46612273679,2.7921649093034877
"CC[C@@H](C)SCC(=O)Cc1nc(C(C)(C)C)cs1
",4.0839,0.7591603978129999,3.2301675353728125
"CC(=O)N[C@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)C(C)C
",-0.302,0.752248908044,3.0495359115978964
"CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CC[NH+](Cc2ccncc2)CC3)CC1
",0.5673,0.8360183197859999,4.350519669407364
"COc1ccc(CNC(=O)CCC2=Nc3ccccc3S(=O)(=O)N2)cc1OC
",2.1223,0.7394065776469999,2.619606765694796
"CC1=C(C(=O)N(C)C)[C@H](c2ccsc2)NC(=S)N1C1CC1
",2.5039,0.8668315768379999,3.261485962606589
"CCOc1ccccc1OC(=O)c1ccc(-n2cccc2)nc1
",3.4902,0.522730971192,2.080257109368782
"Cc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H](N2CCCC2=O)C1
",2.53302,0.7810972477879999,2.7217870746624233
"CC[C@H](C)[C@H]([NH2+]C)[C@@H]1CN2CCC[C@@H]2CO1
",0.4575,0.7714650292,4.772054635198204
"Cc1ccc2c(c1)N(CC(=O)NC1CC1)C(=O)[C@@H](C)O2
",1.38752,0.915382176317,2.5777318733038026
"Cc1cc2c(cc1C(=O)N1CCC(O)(CO)CC1)OCCO2
",0.7256199999999999,0.856181866913,2.4942509006110747
"CC(C)NC(=O)Cc1ccc(NC(=O)N(C)C(C2CC2)C2CC2)cc1
",3.406,0.7809024887170001,2.3818770280318464
"CSCc1ccnc(N2CCO[C@H](c3ccc(C)cc3C)C2)c1
",4.13934,0.8098698979269999,2.9039987879491367
"C[C@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C[C@@H](C)O1
",3.6776,0.765300079183,3.0563135808432618
"O=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2)N1CCN(c2ncccc2F)CC1
",2.4,0.863988161796,4.259032058724628
"Cn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1[C@H]1COc2ccccc2O1
",2.4658,0.512715684538,2.998983058625172
"COC(=O)c1ncn(CN2CCCN(c3ccc(OC)cc3)CC2)n1
",1.2431,0.7640239610840001,2.353745466945874
"O=C(NCCN1C(=O)CSC1=O)c1cc(=O)[nH]c2ccccc12
",0.9533,0.8816428473160001,2.3269823765241298
"COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)c1OC
",4.4218199999999985,0.5351887395480001,2.0293178644415573
"Cn1c(SC[C@@H](O)c2cccc(F)c2)nnc1-c1ccccc1F
",3.5860000000000003,0.699131498156,2.638476598891277
"[NH3+]CCNC(=O)[C@@H]1CCCN(c2ncc(Cl)cc2F)C1
",0.4486,0.8656312744560001,3.322170514662444
"CCC(CC)NC(=O)NC[C@@H](C(C)C)[NH+]1CCCC1
",1.1775,0.646904786792,4.374623020361035
"C[C@]1(CO)CCC[C@@H]1NC(=O)N[C@@H]1CCc2ccccc21
",2.5242,0.798896714055,3.518215146886272
"CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
",4.254,0.541383290215,2.1312343350871554
"COc1cccc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c1
",1.8648,0.803910597808,2.5868540933195003
"NC(=O)c1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1
",-0.0421,0.7634340583239999,2.9326344987240223
"O=C(c1ccc(Br)cc1)N1CCC[NH+](CC2CC2)CC1
",1.5899,0.8975125214030001,3.743901457403913
"C[C@@H]1CCCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)cc1
",-1.964,0.572755961285,3.7802751218964943
"C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H]([NH+]2CCCC2)CC1
",0.4712,0.814751330901,4.922512653410527
"CCc1ccccc1NC(=O)CCN1C[C@H](C(=O)[O-])CC1=O
",0.17600000000000002,0.831954902333,2.8835419388249037
"CCOc1ccc(O)c(C[NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)c1
",0.0299,0.672119102991,4.26986367373952
"CCSc1ccc(Cl)cc1C(=O)Nc1cccnc1C
",4.4077199999999985,0.8145270078810001,2.1323141470397893
"N#CC(C#N)C1=NC2(CCCCC2)[NH+]=C1N
",-0.7974399999999999,0.6275819379240001,4.914180777036922
"COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1
",1.8763,0.742087579514,2.4794592740041854
"C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",3.3945,0.817935917613,3.128167559045645
"CNc1cc[nH+]c(CN(C)[C@H](C)c2cccc(Cl)c2)c1
",3.3888,0.896596369867,3.8040488113657407
"Cc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
",5.24756,0.39860838047,2.427816687450882
"CN(Cc1nnc(C2CC2)n1C)C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
",0.8588,0.766108652092,3.786771652300001
"CC[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1noc(C)n1
",2.89952,0.915937870791,3.9291377909315384
"CN(C)S(=O)(=O)N1CC[C@@H](Oc2cc(N3CCCC3)ncn2)C1
",0.3363,0.7856578477889999,3.03837964862692
"CCc1ccsc1CNC[C@@H](C[NH3+])C(C)C
",1.9142,0.7564851064489999,3.889839308505453
"CS(=O)(=O)c1ccc(F)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1
",3.5345,0.65938120353,1.960126586160648
"O=C(OCc1ccccc1)[C@H](Br)Cc1ccccc1
",3.736,0.60206415552,2.180328517940381
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cc(F)c(F)cc2Cl)cc1
",4.465,0.752462518494,2.637598086602962
"COc1ccc(C[NH+]2CCC[C@H]2c2ccc(Cl)cc2)cc1
",3.2686,0.8998195332009999,3.812900540586254
"C[C@H](C(=O)N1CCc2sccc2C1)[NH+]1CCC[C@@H]1c1ccsc1
",2.5028,0.905470363623,4.642174158210944
"CC(C)C(=O)NCc1nc2ccccc2n1CC(=O)N1CCOCC1
",1.1673,0.894306382765,2.1691424604453324
"CC(C)C[NH2+]Cc1cc(F)ccc1N1CCC(C)(C)C1
",2.7814,0.873124895854,3.415855935251578
"c1ccc(-c2cn[nH]c2[C@@H]2CCCN(c3nnnn3-c3ccccc3)C2)cc1
",3.4364,0.582322009935,2.864010066131472
"Cc1cccc([C@H]2C[C@H]2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1
",2.714,0.85326784015,3.0208989190755013
"COC(=O)C(=C/C(Br)=C/N(C)C)C(=O)OC
",1.0567,0.258298922438,3.201097068218875
"Cc1ncc(C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCO3)s1
",2.10022,0.946907322606,4.403765605875275
"CCn1c(C[NH+](C)C)nnc1C1CCN(C(=O)C2[C@H]3C[NH2+]C[C@@H]23)CC1
",-1.9123,0.6926978233230001,5.1538439435624905
"Cc1ccsc1C(=O)NNC(=O)NCc1cccc(Cn2cccn2)c1
",2.44552,0.603563424279,2.354265797155968
"C[C@@H]1c2ccccc2O[C@@H]1C(=O)N1CCC[C@@H]1CC(=O)c1ccccc1
",3.8151,0.764372989019,3.3003550159177633
"CCc1ccccc1NC(=O)CCCc1nc(-c2ccc(C)cc2)no1
",4.56882,0.648444249411,1.9617605663867368
"Cc1cc(C)cc(NC(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)c1
",4.76494,0.683430043271,2.1580844677395863
"O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1
",3.9143,0.494756045467,1.99489766657052
"CN[C@]1(C#N)CCC[C@@H]1CCN(C)CC[NH+]1CCCC1
",0.26888,0.719664761276,5.333784901116639
"CC(C)(C)[C@H]1CCCC[C@H]1NC(=O)CNC(=O)c1cccs1
",3.199,0.8808157363079999,2.9885199999133505
"Cc1cnn(C[C@H]2CN(CCCOc3ccc(C#N)cc3)CCO2)c1
",2.2331,0.725237764073,2.8635859193193944
"CC(C)Cn1nc(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1=O
",3.213,0.542583908248,2.106608423376482
"CCOc1ccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)cc1Br
",4.0406,0.687032550405,2.0022639452067423
"SCC1(COCCc2cccs2)CCCCCC1
",4.5776,0.436793701167,2.745296122653743
"COc1ccc2nc(SCC(=O)N3CCCC[C@@H]3C)c(C)cc2c1
",4.0449199999999985,0.756533849654,2.6934132504749884
"Cc1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(Br)c1
",4.01206,0.642010098212,2.534459154672584
"CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(OC)cc3)nc12
",4.9456,0.406220151791,2.193853873586997
"Cc1ccc2nc(C)c(C(=O)NN=C3CCCCCC3)n2c1
",3.39114,0.668755015286,2.562765115428516
"C[NH2+][C@@H](C)c1ccnc(Oc2cccc(C(C)C)c2)c1
",3.2515,0.891623319444,3.3878062289481585
"CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)C(C)C)CC1
",2.8676,0.760137362669,2.2499915696370074
"CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2cc(CC)nn2C)C1
",3.31912,0.689155624266,3.0235936334662257
"C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.1135,0.819832311265,2.305080781009128
"NS(=O)(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1
",2.845,0.589181396318,1.8359658084767931
"Cn1cc(/C=C/C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)c(=O)n(C)c1=O
",2.3421,0.472383486737,2.592492511626705
"Cc1ccc(C)c([C@@H](O)c2ccc(F)cn2)c1
",2.9192400000000003,0.854172371566,2.6205948573425677
"CN1CC[C@H](n2ccnc2-c2cnc(-c3ccccn3)nc2)C1=O
",1.8053,0.740471544611,3.1827934573269587
"CCC(C)(C)C(=O)N[C@H](C)C(=O)N1CCCCC1
",1.9398,0.837993322383,2.6088329199881968
"CCCOc1cc(N2C[C@@H](C(=O)OC)[C@@H](C)C2)ncn1
",1.5107,0.7685419519840001,3.29284412610218
"Cc1cc(C)c(O)c(C(=O)N2CCCc3ccccc32)c1
",3.60204,0.845422437465,2.038698900745077
"Cc1cc(NC(=O)CCSC2CCCC2)no1
",2.98742,0.868434953793,2.4027566917306658
"C[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
",3.3937,0.678747426693,2.8487316002426937
"CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)cc1
",5.05039,0.346004221236,2.34481986657617
"Cc1nc(NCc2nc(Cc3ccccc3)no2)c2nc(C)oc2n1
",2.8205400000000003,0.589289882917,2.6622194132050936
"COc1ccccc1C(=O)NCCn1nc([C@H]2CC[NH2+]C2)c2nccnc21
",0.3156,0.668662955061,3.668336919807039
"c1ccc2[nH]c(CCc3nc(-c4ccncc4)no3)nc2c1
",2.7931,0.621179448277,2.224808671872072
"C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2Cl)C[C@H](C)O1
",4.0825,0.7142429713959999,3.185986051537925
"CC(C)(O)CC[C@]1(C(=O)[O-])CCOc2ccccc21
",1.0079,0.8921383935539999,3.6146715410710937
"CSc1ccccc1C(=O)N(C)[C@@H]1CCCC[C@H]1C[NH3+]
",2.2812,0.8675121402570001,3.5873864337944865
"Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(c2ncccn2)CC1
",2.93242,0.702012767937,2.4024200454495617
"Cc1nc(C)c([C@@H](C)N(C)C(=O)NCCc2c[nH]c3c(C)cccc23)s1
",4.4947599999999985,0.664498649677,3.0939979449984047
"Cc1nn(-c2ccccc2)cc1C[NH2+][C@](C)(CO)C1CC1
",1.40512,0.8521162846250001,3.682985283268087
"C[C@H](NCc1ccnc(OC2CCCCC2)c1)c1ccc2[nH]c(=O)[nH]c2c1
",3.8135,0.600341626777,2.9527606783269995
"CNC(=O)c1cccc(NC(=O)C(=O)N(C)C[C@@H](C)c2ccccc2)c1C
",2.5552200000000003,0.795828124516,2.693030280158627
"Cc1nc(/C=C/C(=O)Nc2cc(Br)ccc2-n2cccn2)cs1
",4.05162,0.660241809764,2.532504807938869
"CN(CCOc1ccccc1F)C(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
",3.2854,0.442317188695,2.3107572292135323
"CC(C)[NH2+]C1[C@H](C)COC[C@@H]1C
",0.6292,0.661254487698,5.075031837861938
"CCCC[C@H]1C(=O)N(C)CCN1Cc1nc(C(=O)OC)co1
",1.294,0.745593159389,3.1325911191527744
"O=C(NCCCC1[NH+]=c2ccccc2=[NH+]1)C1CCN([C@H]2N=N[C@@H](N3CCCC3=O)S2)CC1
",-2.5763,0.412928166782,4.970832415870298
"CCc1nn(C)cc1C(=O)N[C@@H](CN1CCCC1=O)c1ccccc1
",2.076,0.879105877696,2.892752790302936
"O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCC(F)(F)F
",0.472,0.621213939171,4.288666335399955
"Cc1c(NC(=S)N/N=C\c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C
",2.51052,0.366954754128,2.3544277837003698
"C1=C[C@H]2C[C@@H]1C[C@@H]2C[NH2+]CCc1n[nH]c(-c2ccco2)n1
",1.3828,0.62864852589,5.433641829245364
"C[NH+](C)[C@H](CNc1cnc2ccccc2n1)C1CCCCC1
",2.1351,0.891917508397,3.568174024259961
"OCCCSc1nnc(C2CC2)n1Cc1ccco1
",2.2713,0.6232188904020001,2.405299572895148
"Cc1cc(NC(=O)C[NH+](C)Cc2ccccc2)on1
",0.63642,0.844167082572,3.698046886238748
"CCCCN(CC)c1ccc(C#N)cn1
",2.57968,0.736273506389,2.297295756166553
"Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3S2)c1Cl
",4.30392,0.858757919568,2.644040728658973
"COc1cc(C)ccc1NC(=O)c1cccc(-n2ccnc2SC)c1
",4.16352,0.672637800299,2.0789688959816264
"CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(C(C)C)cc2)NC(=O)N1
",3.7796,0.804147294307,2.715223615293992
"Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(Cl)cc1C)C2
",4.6123400000000006,0.8371025890520001,2.613623353672258
"CCN(Cc1cccc(C)n1)C[C@H](C[NH3+])C(C)C
",1.72602,0.8068349212389999,3.494849423127913
"O=C(NCCCn1cnc2ccccc21)c1ccc(Cl)cc1N1CCCC1=O
",3.6366,0.629817958285,2.264598997654115
"COc1ccc(NC(=O)Nc2cc(F)ccc2F)c(OC)c1
",3.626,0.883144665335,1.7561147821552314
"CC(C)CCN(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)C1CCCC1
",0.486,0.7297061564480001,3.5141148082857665
"C[C@H](NC(=O)CCCn1ccnn1)c1nnnn1-c1ccccc1
",0.9114,0.7024134475589999,2.9211229078764087
"Cc1cccc(NC(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)c1C
",4.74734,0.661815521855,2.654613179684585
"CC[C@H](C)CN(CC)c1ccc(/C=C/C(=O)[O-])cc1F
",2.4612,0.719173717942,3.3373060457979764
"COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c(OC)c1
",1.7579,0.6836612954889999,2.1528799309020883
"Cc1ccc(CN2CCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]3C2)cc1C
",0.19544,0.850461581159,3.2500053793951693
"Cc1ccccc1NCC(=O)N/N=C/c1ccc2c(c1)OCO2
",2.28592,0.657478824556,2.08662220695776
"C=CCNC(=O)Cc1sc(C)nc1-c1cccs1
",3.02472,0.844915854031,2.5595511725982494
"C[C@]12CC[C@@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O
",3.8792,0.664607591826,4.042687581964296
"Cc1cc(C)n(C2C[NH+](CC(=O)Nc3c(C)n[nH]c3C)C2)n1
",-0.08182,0.76131596853,3.715029511032911
"Cc1ccc(-c2noc([C@H](C)N3CCN(Cc4cncs4)CC3)n2)cc1
",3.38032,0.6737988327069999,2.9137878235409147
"CCCCN1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
",2.4758,0.745150366729,4.14280794564369
"C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(C(=O)NC2CC2)cc1
",0.5845,0.7764001767730001,3.693745838907778
"O=C(CCn1cnc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1nccs1
",2.6962,0.659612811202,2.3840895959447157
"Cc1cnc(C)c(NC2C(C)(C)C2(C)C)n1
",2.93994,0.823151247485,2.91565016390368
"CC(C)c1ccc(NC(=O)C(=O)NCC2(C)CCCC2)cc1
",3.445,0.819376223091,2.1951400028361885
"C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cnn(C)c1
",1.66868,0.765629488873,2.5266986409194185
"c1ccc(CCCOC[C@H]2CSc3ccccc32)cc1
",4.5253,0.689411172704,2.6724080970800266
"O=C1N=NC=C(NCCc2ccccc2)[C@H]1Br
",2.416,0.867080839798,3.377109684157089
"CN1C(=O)[C@]2(c3ccccc31)[C@@H](C(=O)NC1CCCCC1)C[C@H]1CCCN12
",2.7915,0.869151104198,3.9464552929392926
"Cc1ccc(NC(=O)C[C@@H](NC(N)=O)c2ccccc2)cc1C(F)(F)F
",3.75202,0.731922654614,2.5113119753342663
"COc1ccc([C@@H](CNC(=O)c2coc3ccccc3c2=O)N2CCOCC2)cc1
",2.6049,0.6734720028039999,2.688822196495744
"Cc1c(C[NH2+][C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cnn1C
",2.25272,0.8911101900049999,4.527353014357317
"COc1ccc(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=[NH+]\c1cccc(C)c1
",2.81926,0.436824707356,3.2080584151251674
"CCCCn1c(S(=O)(=O)Cc2nncn2C)nc(C)c1C
",1.40244,0.8135210642749999,2.889898681160915
"N#Cc1ccc(Cn2c(N3CCC[C@H](O)C3)[nH+]c3ccccc32)cc1
",2.33648,0.800823865072,3.57093091405069
"CC[NH2+][C@H](c1csc(C)c1)C1(N2CCOCC2)CCCC1
",2.32592,0.905486757161,4.280880865374227
"CC(C)(CNC(=O)C=C1CCSCC1)CC1CCOCC1
",3.3989,0.775204000211,3.2869566973552464
"Cc1ccc([S@@](=O)CCC2OCCCO2)c(C)c1
",2.56414,0.839830831805,3.2161773204406856
"O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc([N+](=O)[O-])cc1
",4.4573,0.404162442126,1.937587031842149
"Cc1noc(-c2ccc3nnc(CC(=O)Nc4cccc(F)c4)n3c2)n1
",2.40802,0.605666550978,2.46078148946366
"COC(=O)c1ccc(C[NH+](C)CC(=O)Nc2c(C)nn(C)c2C)cc1
",0.47694,0.7619813113160001,3.483834171349395
"CC(C)(C)c1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
",3.6011,0.675728258434,2.223871960513142
"COC[C@@H](O)COc1ccc(C)nc1CO
",0.26842,0.746851333881,2.8289627350788784
"CCCCN(C(=O)C[NH+]1CCC[C@@H]1c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",1.3613,0.7641028067829999,4.382294654284027
"CC1(C)CCCN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",2.8113,0.629529837056,2.495224358526416
"NC(=O)c1ccc([C@H]2CCCN2C(=O)c2ccc(Cn3cnnn3)cc2)s1
",1.8591,0.72940462169,2.97446453571596
"Cc1ccc(F)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1
",2.45922,0.8860564273459999,3.832192324099596
"CCOc1cccc2sc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)nc12
",4.35752,0.682024135813,2.1023613908165077
"Cc1cc2nn(CC(=O)Nc3nccs3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1
",2.98042,0.52775058314,2.6272482085623667
"Cc1sc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)nc1-c1ccc(OC(F)F)cc1
",4.58622,0.6716453097310001,2.4200613197416683
"C[NH2+][C@H](C1CCOCC1)C1([NH+](C)C)CCC(C)CC1
",0.0682,0.764308459268,4.879984525329217
"COc1ccc([C@@H]2Cc3ccccc3[C@@H](O)O2)cc1
",3.0001,0.888027699227,2.8487759955139804
"CCc1cc(C#N)c(NC(=O)c2ccc(OC3CCCC3)c(OC)c2)s1
",4.764480000000002,0.7602242236839999,2.384815975950147
"O=C(Nc1ccccc1SC(F)F)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.2657,0.558949874966,4.522687497191957
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)CNC(=O)c1ccc(Br)s1
",1.3528,0.8246909563439999,3.138957402183212
"O=C(c1ccccc1)c1ccc2nc(NCCCO)c3nncn3c2c1
",2.3028,0.4113233576,2.406654590678235
"CC(=O)N1CC[NH+]([C@@H](C)[C@H](C)C(=O)NN)CC1
",-2.2521,0.315503036987,4.826766780683165
"COc1ccc(Br)cc1C[NH2+]C1CCC(O)CC1
",1.8246,0.896371089157,3.370672439566576
"Cc1ccc(O[C@@H](C)c2nnc([S-])o2)c(Br)c1
",3.1863200000000003,0.802533840641,3.5290940390119605
"COc1ccc(C[NH2+]C2(c3ccc(F)cc3F)CCCC2)cc1O
",3.2119,0.868481087081,3.2184402700533674
"CC(C)(C)NC(=O)[C@H]1C(=O)N[C@]2(C)C[C@H]1c1ccccc1O2
",1.9296,0.7835343238950001,4.352912005560391
"Cc1ccncc1C(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N2C
",3.01072,0.815421192093,3.560162872907508
"CSc1ccc(NC(=O)CN(CCc2ccccc2)C(C)=O)cc1
",3.4382,0.767956255694,1.930904749691376
"CC[C@@H](Nc1nc(Cl)ncc1F)c1cccs1
",3.8938,0.8293566218189999,2.9809138835291464
"CCCNC(=O)c1ccc(NC(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl
",4.18,0.715168930653,2.6866714184468634
"Cc1cc(NC(=O)CN2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)no1
",1.78922,0.897107887209,3.201967400077174
"c1cncc(CNc2ncco2)c1
",1.6817,0.776871043374,2.490033832849063
"CC(C)c1ccc([C@H]2CCCN2C(=O)[C@H]2CCC(=O)N2)cc1
",2.7521,0.927844779293,2.9303649456075287
"O=C(COc1ccc(-n2cnnn2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",1.4643,0.611014862102,2.1786358364517184
"Cc1ccc2ncc(C(=O)N3CC[C@H](C)[C@@H]4CCCC[C@@H]43)n2c1
",3.68352,0.7833801084440001,3.5154235371901734
"C[NH+](C)CCCNC(=O)c1ccc(Br)cc1N
",0.2957,0.553543119185,3.2028154112719944
"Cc1ccc(C)c(/N=C/c2cccc([N+](=O)[O-])c2)c1
",3.96224,0.4563202019650001,2.1269540233503506
"CC(C)(C)c1nccc(Sc2nnc(-c3ccccc3Cl)o2)n1
",4.6287,0.615599031529,2.6112247433880342
"CCOc1ccc2c(c1)CN(C(=O)Nc1nc(-c3cccnc3)cs1)CC2
",4.194,0.7077384029359999,2.2807582890045257
"O=S(=O)(Cc1csc(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1
",3.7994,0.572403606457,2.3815800823304887
"CCc1nc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)cs1
",4.4416,0.713717644626,1.848969927735837
"O=C1c2nccnc2C(=O)N1c1ccc(O)cc1
",0.9828,0.7630461253849999,2.290590991602775
"COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cc(Cl)ccc4C)c(C)n3n2)cc1
",4.03404,0.388791208922,2.5238246682269043
"CSc1ccc(C[NH+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1
",3.6847,0.697466730215,3.7971520637486327
"COc1cc2c(cc1NC(=O)COc1ncnc3ccccc13)oc1ccccc12
",4.5553,0.445876786449,2.242158648122805
"O[C@@H](/C=C/c1cccs1)C(F)(F)F
",2.6845,0.7884579469390001,3.288000403345768
"CC(=O)c1ccc(NCC(=O)N2c3ccccc3C[C@@H]2C)cc1
",3.2789,0.86704619749,2.44302911608254
"CCC[C@@H]1C(=O)NC(=O)C[C@@]1(C)Cc1ccccc1OC
",2.7068,0.844068466605,3.3840070022986524
"O=C1CCCN1Cc1ccccc1CNS(=O)(=O)Cc1ccccc1
",2.4286,0.826495585563,2.0925089284843352
"CO[C@@H]1CCCC[C@H]1OC(=O)c1ncn(-c2ccccc2)n1
",2.3817,0.8116242609309999,3.1713095175678285
"C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C[C@@H](C)O1
",2.4995,0.764387172211,3.4140962570953435
"CCn1nc(C)c(NCc2cc(C#N)cs2)c1C
",3.0651200000000003,0.907976291233,2.6544055798380684
"C[C@H]1c2ccc(F)cc2CCN1C(=O)CSc1nnnn1C
",1.5872,0.810555498565,2.8952055844336595
"CCN[C@]1(C#N)CC[C@H](Sc2nnnn2C2CC2)C1
",1.5244799999999998,0.887779518083,4.030096321854305
"CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[NH+](C)C3)cc1
",1.4952,0.495655687994,3.503772377187044
"O=C(Nc1cc(Cl)ccc1Cl)N1CCC[C@H]1CO
",2.982,0.8702833982639999,2.4136126507574267
"CC1=NN(C(=O)c2cccc(Cl)c2)[C@@](O)(C2CCCCC2)C1
",3.8307,0.871940125264,3.1462184876594663
"CCn1c(C)cc(C(=O)C[NH+](C)[C@H](C)C2CC2)c1C
",1.62074,0.7824340129359999,4.164239911597896
"COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1
",1.4518,0.775787733881,2.550053772882121
"O=C([O-])C1(C[C@@H]2COc3ccccc32)CC[NH2+]CC1
",-0.3538,0.837543207573,4.602720685772548
"CCOC(=O)NNC(=O)c1cc2c(C)nn(C)c2nc1C
",0.97604,0.8150900555320001,2.3691837014038306
"O=C(NCCN1CCN(C(=O)C2(c3cccs3)CCCC2)CC1)c1ccsc1
",3.1956,0.7737144619480001,2.6082388767452147
"COC(=O)[C@H]1CN(Cc2cc(Br)cs2)C[C@H]1C
",2.7515,0.7984809906470001,3.3001667152167165
"Cc1cccc([C@@H](C(=O)N(C)CC2(CO)CCC2)N(C)C)c1
",2.21872,0.878546499054,3.0535129991621783
"COc1ccc([C@H]2Nc3ccc(OC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@H]32)cc1
",5.0795,0.708131941697,3.495616243900857
"Cc1cc(C[NH2+][C@H]2CCO[C@]3(CCSC3)C2)sc1C
",2.4830400000000004,0.926721896382,5.362241863636137
"O=C(/C=C/c1cccc2cccnc12)OCCNc1ncccn1
",2.6933,0.425510818045,2.3499701821048617
"Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4scnc4C)C3)n2)c1
",4.84174,0.627281142547,2.8680089144141854
"O=C([O-])[C@@H]1CCCC[C@@H]1c1nc(C2CCCCC2)no1
",2.141,0.848361385483,3.5677537130669377
"CC(C)(CNC(=O)CCn1nnc2ccccc2c1=O)N1CCOCC1
",0.4086,0.820808418054,2.4256303210644923
"O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1
",1.7973,0.28119405497,4.7424544305194365
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2cccs2)C3)cc1C
",4.89694,0.426827313271,2.901374828494159
"C#CCNCC(=O)N[C@H](C)Cc1ccccc1Cl
",1.61,0.610783192519,2.7320326507574264
"COc1ccc([C@H](C)CC(=O)NC[C@](C)(O)c2ccc(F)cc2)cc1
",3.3518,0.7938835990880001,2.8214057494005225
"CCOC[C@@H]1CCCN(C(=O)CCNC(=O)c2ccc(F)cc2Cl)C1
",2.8741,0.796272156215,2.6041419994036943
"CCO[C@H](C)C(=O)NC1CCC([NH+]2CCCCC2)CC1
",0.9076,0.7992673867129999,4.208364615298652
"CC(C)Oc1ccccc1C(=O)NCc1nncn1-c1ccccc1
",2.9845,0.743681160564,2.103987774638181
"C[C@H](CC(N)=O)[NH2+]Cc1ccnc(O[C@@H]2CCOC2)c1
",-0.4234,0.7360209644910001,4.220797046865624
"O=S(=O)(Cc1cccc(F)c1)NCC[C@@H](O)c1cccc2ccccc12
",3.522,0.6505268904779999,2.5928566768071355
"COc1ccc2c(c1)=C(CCNS(=O)(=O)c1cc(C)c(OC)cc1C)[C@H](C)[NH+]=2
",-0.05776,0.699498328595,3.7340272988987033
"Cc1sc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)c(C#N)c1C
",4.17932,0.81894130436,2.6422252614756108
"CCCc1noc(CSCc2ccc(F)cc2)n1
",3.5946,0.780543106243,2.1854947159327427
"O=C(CSc1nnc2n1CCCCC2)NCc1cccc(C(=O)NC2CC2)c1
",2.3052,0.698786014216,2.2596793395344577
"CCc1ccc2nc(N3CC[NH+](CCNC(=O)c4ccc(OC)cc4)CC3)sc2c1
",2.0022,0.6111380893399999,3.1483170035604715
"O=C(Nn1cnnc1)c1cccc(I)c1
",1.2666,0.85923497389,2.5736350866035598
"O[C@@H]1CCCN(c2[nH+]cccc2C[NH2+]Cc2c(F)ccc(F)c2F)C1
",1.1427,0.8025933221089999,4.522532855308351
"O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1
",3.8209,0.608586083044,2.7936594834599418
"C[C@H]1CN(C(=O)CN2C[C@H](C)OC[C@@H]2C)CCO1
",0.3429,0.7306051994089999,3.4555384909075557
"FC(F)(F)c1cccc(N2CCN([C@H]3CCC[NH+](C4CCOCC4)C3)CC2)c1
",2.0537,0.845656602429,4.090286546924077
"Cc1nc([C@@](C)([NH3+])C2(C)CC2)no1
",0.63522,0.74264351552,4.284027436312799
"CC(C)[S@](=O)Cc1nc2cc(N)ccc2o1
",2.0671,0.8346286914030001,3.2894889588551037
"COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1OC
",1.9457,0.699530426942,2.5392339238430246
"C=C[C@H](NC)C1([NH+](C)C)CCC(C)CC1
",0.8538,0.669630694497,4.953564651261739
"CCC1=NN2C(=N)/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(OC)c3)C(=O)N=C2S1
",5.09587,0.567478081879,2.7988017423959377
"O=C(Cc1cccc(Cl)c1)Nc1cccc(-c2nc[nH]n2)c1
",3.3063,0.762556112844,2.392282491802142
"Cc1ccc([C@@H](NC(=O)Cn2nnc(-c3cccs3)n2)C2CC2)cc1
",2.97752,0.7320367208059999,2.8178023840190782
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)NCc1cc[nH+]c(N(C)C)c1
",2.7475,0.897564727953,3.7261561170507527
"COc1cc(F)c([C@H](C)NC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1OC
",2.3162,0.8836367229080001,3.2627461647636467
"Cc1ccsc1C(=O)OCc1c(Cl)cccc1Cl
",4.72032,0.732768410896,2.048536656761147
"C[C@@H]([NH3+])CCSCCSc1ccccc1
",2.5324,0.586625980933,3.3574945081490366
"C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1
",2.5610000000000004,0.92650186209,2.5239080970800285
"COc1ccc([C@H]([NH2+][C@H](C)CN2CC[NH+](C)CC2)C2CC2)cc1
",-0.0715,0.7598368107719999,4.823569202585674
"C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1O
",1.796,0.7441570162540001,2.8647379049601724
"C[C@@H](O)CCc1nc2c(N)cccc2o1
",1.7234,0.755704365605,3.0232482776353637
"CCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C
",2.7147,0.605360519428,2.2871548849149437
"CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3cccc(Cl)c3)nnc12
",4.4307,0.750706050921,4.015502258065633
"Cc1cc(C)c(-c2[nH+]ccn2CCn2cccn2)c(-n2cccn2)c1
",2.6684400000000004,0.561510420495,3.5301570317509308
"O=C(NCc1ccc2c(c1)OCCCO2)N1CCN(Cc2ccncc2)CC1
",2.2703,0.88054504282,2.1979445233466297
"COc1ccc(NC(=O)[C@H]2C[C@@H](c3ccccc3)CN(C(=O)Cc3ccccc3)C2)c(OC)c1
",4.5173,0.540714352807,2.8211056554728464
"CC[C@H](C(=O)NCCc1csc(-n2cccn2)n1)c1ccccc1
",3.1813,0.7080712309180001,2.856635435348938
"CC(C)[C@H]1C[C@](CO)(Nc2ccc(Cl)c(Br)c2)CCO1
",4.0805,0.816291723799,3.543078651576705
"Cc1cccc(CN(C)[C@@H](C[NH3+])c2cc(C)sc2C)n1
",2.48336,0.918327968994,3.5760899152618446
"COc1c(Br)cc(Cl)cc1S(=O)(=O)N(CC[NH+](C)C)c1ccccc1
",2.4509,0.707487865959,3.1141777067648784
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1
",3.40072,0.786020164493,2.4891754059970985
"C#CCOc1c(Br)cc(/C=C(/C#N)[C@@H]2[NH+]=c3ccc(OC)cc3=[NH+]2)cc1OC
",-1.17442,0.462099017118,4.474894451998768
"COc1ccc2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[nH]c2c1
",3.8574,0.650827217963,2.637524260787877
"Cc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(F)cc1
",4.41682,0.407753637007,2.7270283451702704
"COc1cc(OC)cc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1
",3.69416,0.757755644665,3.792801603148338
"Cc1nc(C2CCN(C(=O)Nc3ccccc3S[C@@H](C)CC#N)CC2)no1
",4.1838,0.745347459164,3.151960101688449
"COC[C@@H]([NH2+]Cc1csc(Br)c1)c1ccc(F)c(F)c1
",3.2399,0.824656323723,3.900321613563543
"COc1ccc([C@@H](O)[C@H](C)NC(=O)c2cccnc2C)cc1
",2.25052,0.890207610707,2.7289477426624043
"CCC[NH2+][C@@H](c1cscc1Br)[C@@](C)(CC)N1CCOCC1
",3.026,0.7840816021510001,4.728369529835406
"CC1CCC(N(C)C(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1
",4.1175,0.7928274495090001,2.2813175341851966
"CS[C@H]1CC[C@H](NC(=O)c2cc(S(C)(=O)=O)ccc2C)C1
",2.41242,0.922399430966,3.0726414710966417
"COc1ccc([C@H](CNC(=O)NCc2cccnc2)[NH+]2CCCCC2)cc1
",1.6995,0.701437061312,3.6276993346074287
"N#Cc1cc(Cl)nc(NNC(=O)[C@H]2COc3ccc(Br)cc32)c1
",2.98848,0.6119661707199999,3.306221778804435
"CCCC[C@H]([NH3+])C(=O)NC[C@@H]1CN(C)CCO1
",-0.7661,0.6740753326729999,3.8643120507322655
"Cc1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)Cn3cccn3)cc2)co1
",3.31162,0.699560768997,2.8167995042499636
"CC(C)c1ccc(CN2CCC[C@@](O)(C[NH2+]Cc3ccc[nH]c3=O)C2=O)cc1
",1.1154,0.676801354139,3.658756574686209
"COc1ccc(C(=O)N2CC[NH+](Cc3nc(CC4CC4)no3)CC2)cc1
",0.5716,0.834081327474,3.3335359510021227
"O=C(C[C@H](O)c1ccccc1)N[C@H]1[C@@H]2CCc3ccccc3[C@H]12
",2.9547,0.903602653915,3.35109410733576
"Cc1ncc([C@@H](C)N[C@H]2CCN(C(=O)C3CCCCC3)C2)s1
",3.28332,0.909726742129,3.2146692703150803
"COc1cc(OC)c(OC)cc1C[NH2+][C@H](C)c1cnc(C)s1
",2.30192,0.8507060097239999,3.641507638698802
"Cc1cccc(C[NH+](C)CCC(=O)N2CC[NH2+]CC2)n1
",-1.79958,0.708962560992,4.841041538375574
"COc1ccc(CN(C)C(=O)Cc2ccccc2C)cc1F
",3.34382,0.831766715147,1.847095362230892
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Nc2ccn(Cc3ccccc3)n2)C1
",1.1185,0.780068599612,3.7417264476486816
"COc1ccc(C(C)(C)C)cc1[C@@H](C)O
",3.0460000000000003,0.799885000012,2.3580823435694285
"C[C@@H]1CC[C@@H](C)[NH+]1Cc1ccc(C#N)o1
",1.10698,0.795668005589,5.1139328780860875
"CC[NH+]1CCCC[C@H]1CNC(=O)N(C)Cc1csc([C@@H](C)OC)n1
",1.4492,0.786123281568,4.786099565805771
"NC(=O)N1CCC([NH+](CCCO)C(c2ccccc2)c2ccccc2)CC1
",1.5864,0.700689111039,3.6536272576094513
"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCCCc2ccccc2)C1=O
",3.3558,0.45022145772,2.55624428532556
"C[NH+](C)CCOc1ccccc1C(=O)[O-]
",-1.4266,0.684460704076,3.703849816740127
"CC[NH+]1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccccc2)CCC3)CC1
",1.18422,0.670228261832,3.4350607390514547
"C=CC[S@](=O)C/C=C\[S@](=O)CC
",1.2034,0.619509091968,5.0572334910196775
"COc1cc(Cl)ccc1C(=O)NNC(=O)c1ccc(C)cc1C
",3.0402400000000003,0.839341589507,1.8509507619848233
"Cc1sc2nc(-c3ccco3)[nH]c(=O)c2c1C
",2.86144,0.712482431011,2.4247531203020944
"C[C@H](C[NH3+])S[C@H](C)c1ccc(C(=O)[O-])o1
",0.0677,0.7954948142,4.954816009954218
"Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccccc3)cc2c1
",4.679119999999998,0.520724142849,1.9774830533893564
"CCOC(=O)[C@@H]1CCCN(Cc2nn3c(=O)cc(C)nc3s2)C1
",1.23452,0.791198377263,2.9390984651949683
"Cc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(F)cc4)cc3C2)cc1F
",4.57332,0.517981733379,2.3039605589639844
"Cc1ccc(C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)cc1C
",4.68816,0.6735427893449999,1.9096703570557634
"Cc1ccsc1[C@H](O)CNC(=O)c1cccc(Br)c1
",3.28242,0.882222315571,2.6259822031231224
"Cc1ccc(=O)n(CC2(CS)CCCCC2)n1
",2.43202,0.838421310964,2.8655108126097883
"Cc1cccc(CN(Cc2cccc(C)[nH+]2)Cc2ccc(C)o2)n1
",3.61636,0.6782515815060001,3.279867586598714
"C[C@@H]([NH2+][C@@H]1CCCc2cccnc21)c1nnn[n-]1
",-0.0742,0.8413435527500001,5.233910457925961
"Cc1ccc(C)n1N[C@@H](C)C[C@H]1CCCC[NH2+]1
",1.54294,0.824367297719,4.872081588375473
"CCN1CCO[C@@H](CN2CC[NH2+]C[C@@H]2C#N)C1
",-1.5217200000000002,0.6882331360799999,4.661709826209068
"Cc1nccn1-c1cncc(NC[C@]2(C)CCCC[C@H]2O)n1
",2.32382,0.907366350728,3.7329198197656304
"CN1C(=O)[C@@H]2N=C(c3ccc(Br)cc3)C(O)=C2N(C)C1=O
",1.9138,0.8460837651790001,3.482142642768532
"CC(=O)Nc1ccccc1C[NH2+][C@@H](CO)C(C)C
",0.7253,0.709399294773,3.6212308987951047
"Cc1cccc(CCCOC(=O)c2ccc3c(c2)OCO3)n1
",2.90832,0.622090883518,2.0887293668021414
"N#Cc1ccc(OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)cc1
",4.10398,0.6674277222199999,2.5965972947565046
"CCNc1nc(C)c(C(=O)N2CC[NH2+][C@H](C(=O)[O-])C2)s1
",-1.97898,0.7122981425,4.311013551625482
"C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)[C@@H]1CCCO1
",2.462,0.855108209207,2.8279146571311276
"O=C(COc1ccc(F)cc1Br)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
",3.7296,0.631854212089,2.2155365387455017
"COCCCC(=O)Nc1nc2ccc(C(=O)[O-])cc2s1
",1.0249,0.814129426028,2.4891122239628665
"Cc1nc2cc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)ccc2n1-c1ccccc1
",3.97852,0.452057742927,2.3835012883131004
"COc1cccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)c1OC
",3.7267,0.571049253843,2.1215781381123087
"Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C
",2.2814400000000004,0.502003034744,2.9609309671614485
"Cc1nn(C)c2c1nc([C@@H](C)Cl)n2-c1cc(Cl)ccc1F
",4.15972,0.637027292544,3.2099952743474787
"CCOC(=O)c1c(C)c(C)cc(C)c1C
",3.09698,0.686228095312,1.948631343655988
"CC(C)[C@@H](CCO)NC(=O)NCC1(C)Cc2ccccc2C1
",2.4977,0.7551321128280001,3.165474599606747
"CS[C@@H](CNC(=O)N1CC[C@H](CCO)C1)c1cccc(Cl)c1
",3.158,0.8229482545300001,3.299090255781228
"COc1cc2c(cc1OC)CCN(C)C(C(=O)c1oc3ccc(F)cc3c1C)=C2
",4.60922,0.57739537075,2.721779451435756
"CC(C)[C@H](C)[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",0.3134,0.748189988781,4.7490223375657115
"O=C(c1ccc(F)cc1)[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1C(=O)N1CCC(O)CC1
",1.3228,0.738148708282,3.9886409974749397
"O=C(Cc1c[nH]c2ccc(Cl)cc12)NC[C@H](CCO)c1ccccc1
",3.6462,0.58876735175,2.651442768634462
"O=C(NCc1ccccc1F)[C@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
",2.7017,0.670528509349,3.045259082214063
"CCOc1cc([N+](=O)[O-])c(C(=O)Nc2cccc3cccnc23)cc1OC
",3.8026,0.508870084323,2.0949964071821494
"CC[C@@H](C)c1cc([C@H](N)C[NH3+])ccc1OC
",1.4504,0.8012983102860001,3.5733782627419237
"[O-]c1nc(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@H]2c1cccnc1
",3.1644,0.413655206524,3.748645809971889
"C[C@H](NC(=S)NC(=O)CC(C)(C)C)c1ccccc1
",3.1745,0.8224967392620001,2.5019167203262285
"O=C(N[C@H]1CCCCNC1=O)c1cc(F)cc(F)c1
",1.3633,0.8598123207189999,2.6071357590012063
"CC(C)(CNc1ncccc1C#N)N1CCOCC1
",1.4759799999999998,0.8968634206460001,2.5750874050629786
"Cc1cccc(CSCC2(CS)CCOCC2)c1
",3.95482,0.7907662481569999,2.7488254851635134
"Cc1cccc(CC(=O)N2CCN(CCn3cc[nH+]c3C)CC2)c1
",1.30594,0.840210726133,2.9498053792408534
"Cc1n[nH]c(SCC(=O)Nc2cccc(CO[C@H]3CCC[C@H](C)C3)c2)n1
",3.93922,0.693421856479,3.2991493806139625
"O=C(CCCc1ccccc1)NC[C@@H](O)c1ccc(F)cc1
",2.9982,0.8171968789149999,2.161846208325896
"Cc1occc1CNC(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.06684,0.887209585717,2.583364513340156
"C#CCN1CCN(C(=O)NCC[NH+](C)C2CC2)CC1
",-1.3761,0.63643031586,4.06370411894315
"Cc1cc(OCC(=O)Nc2sccc2C(=O)[O-])ccc1Cl
",2.09092,0.916884545993,2.4765842039865458
"CC(C)N(Cc1cccs1)C(=O)c1ccc(C[NH3+])o1
",2.1338,0.914463564956,2.971632107530322
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C2CC2)C[C@@H]1Cc1ccccc1
",4.8349199999999986,0.550145896639,2.8371780796211503
"C[C@@]1(CO)CCC[C@H]1NC(=O)NCCNC(=O)c1ccc(Cl)cc1
",1.9201,0.5923185932580001,3.1266443231540983
"O=S(=O)(/N=C(\[O-])[C@H]1CCCC[C@@H]1C(F)(F)F)C1CCCC1
",2.3863,0.590771025462,4.126877908343605
"O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)n[nH]1
",4.2519,0.397316235993,2.5473063464534054
"CC[C@@H]1CC[C@@](C[NH3+])(C2([O-])CCC2)C1
",0.7078,0.723798979434,4.949759812874829
"Cc1ncccc1NC(=O)[C@]1(C)CC1(Cl)Cl
",2.91242,0.822447657731,2.958332864949009
"CCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O
",2.7606,0.739221898125,1.8998455717904024
"CCOCCC(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",2.1775,0.8084473601559999,1.998170305518212
"CCn1cccc1C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.1085,0.7836459390539999,3.8265600832332685
"Cc1ccc2nc(C)cc(C(=O)N3CCC(=O)N(Cc4ccccc4C)CC3)c2c1
",4.03476,0.641687537255,2.2185721322857024
"CC1(C)CCC[C@H]1NC(=O)NCc1ccc(N2CCOCC2)cc1
",2.9011,0.884464501367,2.7601726642070368
"O=C(Nc1ccccc1CN1CCc2ccccc21)c1ccncc1Cl
",4.55,0.706703839257,2.0847187607187205
"C[C@H](CNC(=O)N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCOCC1
",1.5324,0.7266740808230001,3.1069042542677585
"C[C@@H](CCC(C)(C)C)NC(=O)Nc1cnn(CC(F)F)c1
",3.4845,0.8261878037639999,3.126669493549331
"Cc1ncc([C@@H](C)[NH2+]C[C@@H]2CN(C3CC3)CCO2)s1
",0.93912,0.886661149783,4.3912501680081535
"COc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1
",3.98492,0.611567071763,2.1934596209230204
"O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC(=O)NC1CCCC1
",1.9111,0.751694476278,2.324311951002123
"O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1Cc1ccc2c(c1)OCO2
",3.7249,0.325213753505,2.345232655144713
"O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1ccc(Br)o1
",2.5191,0.462827826977,2.2548197155858847
"Cc1ccc(C[C@@H](C)[NH+](C)CN2CCCCC2=O)cc1
",1.41072,0.872297876348,3.7423718733549247
"COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc(F)cc3)nc12
",4.0053,0.510948672201,2.4164997278029148
"CCNC(=O)c1cccc2c1N[C@H](c1c(O)ccc3ccccc13)[C@@H]1CC=C[C@H]21
",5.1216,0.527638701681,3.450767217206097
"COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C(C)[C@H](C5)[C@H]4C3=O)cc2)c1
",3.4365,0.286798440874,4.157795691931794
"C=CCOc1ccc(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1
",2.7947,0.845520894091,3.434612873715301
"NS(=O)(=O)c1cccc(CNC(=O)/C=C/SCc2ccco2)c1
",1.9903,0.745868070217,2.603899062914662
"COC(=O)Cc1ccc(OC(=O)c2cc3cccc(OC)c3o2)cc1
",3.3761,0.513402647877,2.0784852556782685
"CCc1cc2ccccc2nc1SCC(=O)Nc1cccc(OC)c1
",4.5366,0.632959418861,1.967776236176641
"CC[C@](C)([NH3+])C(=O)N1CCN(C(=O)c2ccccc2)CC1
",0.3816,0.893503061338,2.887916187372748
"CCOC(=O)c1oc2ccccc2c1COC(=O)c1cnccn1
",2.7565,0.661967574911,2.280933807334499
"Cc1c(C(=O)OC(C)C)sc2ncn(Cc3ccccc3Cl)c(=O)c12
",4.03332,0.621465134615,2.267770968618116
"CC1=C2C(=O)N=C(c3ccc(O)cc3)N=C2S[C@H]1C
",2.5293,0.8527730443379999,3.5855363395527293
"CCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC1
",0.0818,0.74475679567,1.9975183594940005
"C[S@@](=O)c1ccc(C(=O)N(Cc2ccco2)CC(F)(F)F)cc1
",3.2217,0.823097681277,2.93051537136572
"O=C(NCCCN1CCOCC1)N1C[C@H]2CCCC[C@@H]2C1
",1.5403,0.8077546074449999,2.9377348366445077
"Cc1noc(C)c1CCC(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",1.7602400000000002,0.812019286603,3.8288216147883083
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN(C(=O)N(C)C)CC1
",1.52942,0.652050802556,2.585405307635765
"CCc1nn(C)cc1C(=O)N1CCC(C(=O)N(CC)CC)CC1
",1.7031,0.836157414983,2.4571617509958124
"Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)s1
",3.59432,0.8788299846529999,2.3848860696339877
"CC[C@@H](c1cccs1)[NH+](CC)C1CCC([NH3+])CC1
",1.6571,0.820765939333,5.299693724382035
"CCC[C@@H](C)C(=O)N[C@@H]1CC[C@H](C)[NH2+][C@@H]1C
",1.0416,0.7506262736429999,4.646220001924501
"C[C@H]1CCC[C@]2(C[NH+]=C(N)N2c2cccc(Cl)c2)[C@@H]1C
",1.7502,0.834344116993,4.797264568589074
"Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1CN1CCOC[C@H]1C#N
",3.2710000000000004,0.820750821736,3.1004433409727263
"COC(=O)C1=C(C)C(C(=O)[C@@H](C)[NH+](C)Cc2ccccc2)=N[C@@H]1C
",0.9915,0.8032791313519999,4.449201786065421
"O=C(COc1ccc2ccccc2c1)Nc1cccc(F)c1
",3.9964,0.76205556228,1.5993586937252182
"COc1ccc(S(=O)(=O)N[C@H](C)Cc2ccsc2)cc1
",2.6662,0.8886678874349999,2.4451328772998067
"Cn1nnnc1SCC[C@@H]1CCC[C@H]1[NH3+]
",0.1029,0.762001603996,4.193290992065132
"C[C@H]1CCC[C@@H](NC(=O)C[NH+](C)CC2CC[NH2+]CC2)[C@@H]1C
",-0.5846,0.6503487154559999,5.534095438691429
"CC(C)CCOc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1
",5.0311,0.669252369535,3.2647844999171145
"C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N(C)Cc1ccccc1
",5.0182,0.557224752706,2.330852216779723
"COc1cccc(/C=N\NC(=O)c2cc3ccccc3o2)c1O
",2.9109,0.56816992201,2.1703208918549532
"C[C@H](NC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O)c1ccccc1
",2.1353,0.661359700557,2.3660903566408145
"CC[C@H](CCO)NC(=O)N[C@@H](c1ccc(Cl)cc1)c1cccs1
",3.9511,0.682019311489,2.9813426937099337
"C[C@H]([NH2+]CC1CC[NH+](C)CC1)c1nc2cc(Cl)ccc2n1C
",0.7758,0.8717275606270001,4.784385981455992
"O=C(NCC1CC1)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",2.6438,0.8272021829539999,2.321286647973833
"COCC(=O)N[C@@H](C)c1cc(C)sc1C
",2.18854,0.8585409892839999,2.631291189723276
"Cc1ccc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1
",4.33862,0.720321716619,2.732413027607425
"CC1(C)CCCC[C@H]1N1CCC[NH+](CC(=O)[O-])CC1
",-0.7043,0.768383196088,5.060403481989769
"O=C(C[C@H]1C[NH2+]CCO1)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
",0.7701,0.845128400353,4.114018564550159
"C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[NH+]1CCN(c2ccccc2O)CC1
",1.3258,0.516243481797,3.605248761671353
"CC(=O)Nc1ccc(/C=C/C(=O)OCc2ccccc2F)cc1
",3.5407,0.6623382591870001,1.8719445067016447
"O=C(CNc1ccc(Cl)c(Br)c1)Nc1ccc(F)cc1
",4.2922,0.8215130072910001,1.8276418942925368
"O=C(Nc1cnc(-c2ccccc2)s1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
",3.8121,0.391939303808,2.4581160062011254
"CCn1nc(C)c(CNC(=O)c2cccc(CCC(C)(C)O)c2)c1C
",3.15334,0.8001789860870001,2.2793544035974573
"CC[NH2+][C@@H](C)[C@H](C)c1cc(C)c([N+](=O)[O-])cn1
",1.37352,0.6284058791439999,4.366286780683167
"CCc1noc(CC)c1CC(=O)Nc1cccc2c1CCCC2
",3.8594,0.882749317151,2.5298341785682386
"Cc1cc(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)c2c(=O)[nH]n(C)c2n1
",2.14712,0.582493895507,2.6362881075870095
"O=C(C[C@@H]1C=CCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
",2.5997,0.485141197755,2.7572421445924924
"CC(C)[NH+](Cc1csc(CS(C)(=O)=O)n1)C[C@H]1CCCCO1
",1.0501,0.8117955811159999,4.367701336609442
"Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC(C)C)cc1
",3.86402,0.75868581685,1.7729198303964484
"COc1cccc([C@H]2C3=C(CCCC3=O)NC3=NC(SCc4ccccc4Cl)=NC(=O)[C@H]32)c1
",4.8868,0.6459358928010001,3.800228369746802
"CCc1cnc(CCNC(=O)NCc2ccccc2CO)s1
",2.2397,0.734307884059,2.3482794011428023
"COc1ccc(C[C@H](O)[C@@H]2CCCc3cccnc32)cc1
",3.1137,0.925086387541,2.9506619529443885
"CCCCOc1ccc(NC(=O)N2CCc3nc(NC(=O)[C@@H]4CCCO4)sc3C2)cc1
",4.0297,0.60659114791,2.883491389906373
"O=C1Nc2c(F)cccc2N[C@H]2COC[C@@H]12
",1.2047,0.7016682313529999,3.769296299609002
"Cc1ccc(CNC(=O)/C(C#N)=C\c2ccc(C)o2)cc1
",3.1198200000000003,0.681872683008,2.1382949894021834
"O=C(Nc1cccc(COCc2ccco2)c1)Nc1ccc2c(c1)COC2
",4.6706,0.637023825196,2.324575384914944
"C[NH2+]C[C@@H]1CCCO[C@H]1c1cc(Br)cs1
",2.1715,0.910152646933,4.564126412458688
"C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1cc(F)cc(F)c1
",0.1138,0.8152277968539999,3.662602119052624
"COc1c(Cl)cc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1Cl
",3.46838,0.810754184923,2.8739495050291914
"C#Cc1cccc(NC(=O)C(=O)NCCc2cc(C)ccc2OC)c1
",2.28232,0.651387819768,2.1450668405722464
"Cc1ccc(C(=O)Nc2cccc(OCCC(C)C)c2)cc1S(N)(=O)=O
",3.31962,0.760402782977,1.959224289030292
"Cc1cccnc1NC(=O)NC(=O)COc1cc(Cl)c(Cl)cc1Cl
",4.0773199999999985,0.7448755261319999,2.167253783010997
"Cc1n[nH]c(SCCC(=O)Nc2ccccc2C)n1
",2.54244,0.821796771418,2.385792533268108
"CCN(CC)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1
",4.5065,0.8059855865600001,1.9216628498969115
"C[NH2+][C@]1(C[NH3+])CCCCC1(C)C
",-0.2395,0.596867410024,5.252082613096428
"CCC(CC)NS(=O)(=O)c1ccc(N2CCN(C(=O)C(C)(C)C)CC2)nc1
",2.2432,0.79925642302,2.4267455614165243
"Cc1oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2c1C(=O)[O-]
",3.0289200000000003,0.7338297071590001,2.4944814937973536
"O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)NC(=S)N1c1ccccc1
",4.8622,0.497591549545,2.237276874079045
"CNC(=O)[C@H]1CCCN1C(=O)c1nnn[n-]1
",-1.8206,0.672083393635,4.08928231549846
"Cc1ccc(N(CCC#N)C(=O)CNC(=O)Cc2ccccc2)cc1C
",2.90902,0.8281108236579999,2.1387508804014903
"CCOC(=O)[C@@H]1Nc2ccc3cc4ccccc4cc3c2[C@@H]1O
",3.3836,0.5517344683959999,3.254669901886375
"COCCNC(=O)c1ccc(SC)c([N+](=O)[O-])c1
",1.6929,0.370961007299,2.0496113443592616
"CCCN1CCO[C@@H]([C@H]([NH2+]CC)c2ccccc2C)C1
",1.73022,0.8644233883490001,3.87050150030692
"Cc1ccc(-c2nc(/N=C/N(C)C)sc2C)cc1Cl
",4.3017400000000015,0.597585004844,2.6495530855363505
"CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2F)CC1
",3.1569,0.844893437138,2.201225748231751
"CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccccc1
",3.349,0.833777999429,1.9215561115291884
"C[NH2+][C@@]1(CO)CCC[C@@H](N(C)CCC(F)(F)F)C1
",0.7375,0.785687799895,4.586752547911448
"CCCn1nc(C)c(CN[C@H]2CC[C@@H]([NH+](C)C)C2)c1C
",1.06514,0.82760785569,4.172059071157124
"COC(=O)c1cc(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)ccc1Cl
",3.679,0.764273671282,2.5180925955104168
"S=C(Nc1ccccc1Cl)N1CCC(n2nnc(-c3cccs3)n2)CC1
",4.0889,0.638571083175,2.540448517803741
"COc1cccc(-n2cnnc2S[C@@H](C(=O)N2CCOCC2)c2ccccc2)c1
",2.9681,0.576552505619,2.7599080829383222
"C[C@H]1C(=O)N(CCCc2ccccc2)C(=O)[C@@H]1C
",2.2602,0.7646426319859999,2.747794086372984
"CS[C@@H]1CC[C@@H](NC(=O)C(=O)N2CCc3ccc(C)cc32)C1
",2.28442,0.852854057323,3.380148320297355
"C[C@H](N[C@H](C)c1ccc(C(F)(F)F)cc1)c1ccc(C#N)cc1
",4.98888,0.825778960395,2.7521054663219378
"Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c(C)c1
",4.07254,0.85028480975,1.9118539618380213
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)COc1ccc([N+](=O)[O-])c(F)c1
",4.0785,0.462882909428,2.814760725065073
"Cc1ccc(CN2CCN(C(=O)c3cc4occc4n3Cc3ccc(C)cc3)CC2)cc1
",4.85744,0.4370085210399999,2.2389974744058634
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)C[C@H](C)O1
",1.3767,0.909363088248,2.7739955762120485
"CC[C@H](C)[C@H](C)N1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1CC
",2.4229,0.793257987445,3.666930673190028
"c1ccc(CN(C[C@@H]2CCCO2)c2ncnc3sccc23)cc1
",3.8769,0.690393565839,2.8536990311841635
"CC(C)[NH+]1CCC(CNC(=O)C2(C#N)CC2)CC1
",0.10968,0.7636877002069999,4.0957931339981934
"Cc1cnn(CCC(=O)NC2(C#N)CCCCC2)c1
",1.9243,0.904015679937,2.5831745845501595
"C[C@@H](NC(=O)N1CCC[C@@H]1c1ccc[nH]1)C(C)(C)C[NH+](C)C
",1.4204,0.76483359579,4.415088171413982
"[NH3+]Cc1cc2c(cc1OCc1nccs1)OCO2
",1.1927,0.912465406657,3.0752656436987365
"Cc1c(F)cc(N)cc1S(=O)(=O)NCCc1nccs1
",1.69382,0.828965963589,2.524576494692136
"CC(C)OC(=O)CCNC(=O)c1cc2cccc(Cl)c2o1
",3.1577,0.84942086065,2.188054230511744
"Cc1ccc([C@H]2C[C@@H](C)CC[NH+]2Cc2ccc(O)cc2O)o1
",2.55532,0.814843924703,4.573738183888998
"CCN(CC(C)(C)O)C(=O)c1cccc(C#CCCO)c1
",1.6535,0.817156438329,2.579744835007069
"CC[C@@H](c1ccccc1)[C@H](O)C(C)C
",3.1971,0.7648501801559999,2.742551715708837
"Cc1ccc(NC(=O)[C@@H](C)Cc2cccc(Cl)c2)cc1S(C)(=O)=O
",3.86922,0.8462239847290001,2.45746983940642
"COc1cc(C2(C(=O)NCCn3cnnc3C(C)C)CCCC2)ccc1C
",3.34672,0.796408526303,2.6881091602185894
"CCC(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2cccc(SC)c2)cc1
",4.1961,0.624136597217,2.3832266147883083
"NC(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2F)c2ccccc21
",2.935,0.926717900671,3.2960352761735385
"CC[NH2+][C@H](CN1C[C@@H](CC)CC1=O)c1cccc(C)c1
",1.87792,0.850718247121,4.019450719508772
"COCc1cc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)ccc1F
",3.7822,0.792891116974,2.450809483459942
"CC/[NH+]=C(\NCc1ccc(Cl)cc1Cl)NC[C@@H]1CC[NH+](C)C1
",-0.3363,0.451622542249,4.9194185436224185
"O=c1nc(N2CCCCC2)ccn1C(/[NH+]=C(/c1ccccc1)N1CCCCC1)=C(Cl)Cl
",2.8081,0.558699516578,3.2939790882177817
"Cc1cc[nH+]c2c1NC(=O)[C@@H](Cc1ccccc1)N2
",1.78442,0.86422439975,3.7749699165417785
"N#CCCCSc1nnc(-c2ccccc2)n1-c1ccccc1
",4.33018,0.480007865797,2.028813754874287
"N#CCSc1cccc(C(=O)Nc2ccc3oc(=O)[nH]c3c2)c1
",2.98908,0.7111766247660001,2.435560751994812
"COc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ncc(C)s1)[NH+]=2
",-2.47038,0.597828552875,4.367595658875347
"C[C@H](O)C(=O)N1CCc2[nH]c(-c3ccccc3)[nH+]c2C1
",0.7613,0.861266358039,3.8665152225861
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)Nc1cccc(N2CCCCCC2)c1
",4.77594,0.7689251744679999,2.889814889086296
"CNC(=O)[C@@H]1CCCN(Cc2cncs2)C1
",1.1011,0.87018377358,2.8923772987760525
"CC[C@@H](O)c1nc2ccccc2n1CCOc1ccc(C)cc1C
",4.17554,0.7109818528849999,2.543125467669558
"CNc1cc(C)ccc1C(=O)Nc1cccc(C)n1
",2.99244,0.8770718829440001,1.955831236703036
"CC(C)=C1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3C)cc21
",3.68042,0.7977438955239999,2.3603991999775467
"CC[C@H](Oc1c(-c2ccco2)oc2ccccc2c1=O)C(=O)Nc1oc(C)c(C)c1C#N
",4.9306199999999984,0.439086742428,3.2832632748537574
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)CS[C@@H]1CCS(=O)(=O)C1
",1.7738,0.819819357332,3.512137778952031
"COc1ccc(C)cc1NC(=O)c1oc2c(c1C)[C@@H](O)CC(C)(C)C2
",4.16314,0.8434558940539999,2.9777592844715666
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccc(NC(=O)c2cccnc2)cc1
",2.3751,0.8769003615659999,2.896363358096174
"CCCCOc1ccc(C(=O)N2CCNC(=O)C2)cc1OCC
",1.8362,0.783713406056,2.076045335104011
"CCN1C[C@H](C(=O)N2CCCC[C@H]2CC(=O)OC)CC1=O
",0.799,0.7314420639899999,3.0429595221925494
"Cc1cccc(-n2nnc(C(=O)Nc3cccc([C@H](C)O)c3)c2C)c1
",3.18974,0.7553874555060001,2.5501004609421543
"O=C(CCCOc1ccccc1F)N[C@H]1c2ccccc2C[C@@H]1O
",2.7592,0.79694460872,2.773302367381124
"O=C(Cc1ccccc1F)NNC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",2.969,0.683748837744,3.138561308609624
"Cc1nc(C)c(CC(=O)N2CCO[C@@H](c3ccccc3)C2)c(=O)[nH]1
",1.52934,0.936238104923,2.922662797986302
"CN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cnn2cccnc12
",3.6685,0.553197213467,2.100348517803741
"CCOc1ncccc1C(=O)Nc1cc(C(C)(C)C)nn1C
",2.7636,0.937292145297,2.308167972571372
"Cc1ccc(-n2nc(C(=O)N3CCCC[C@@H]3CCO)c3c2CCC3)c(F)c1
",3.18562,0.884909810301,2.9271902715186187
"C[C@@H](c1ccccc1)N1CCC(=O)N2CCCC[C@@H]2C1=O
",2.361,0.8378539900319999,2.9063322808132415
"O[C@H]1CC[C@@H](Oc2ccc(Cc3ccccc3)cc2)C1
",3.5696,0.895901185197,2.55108186124839
"CN(C[C@H]1CCC[NH+](Cc2ccc(CO)o2)C1)C(=O)OC(C)(C)C
",1.4337,0.8603763775859999,4.40401188395151
"Cc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(C(=O)c2ccco2)CC1
",2.02612,0.865734698825,2.1597111926072525
"O=C(NCCC[NH+]1CCCC1)[C@H]1CCCN(c2nc3cccnc3s2)C1
",1.0927,0.7532375684489999,3.942380712231171
"CC[NH+]1CCN(C(=O)c2cc(Nc3ccccc3)nc3ccccc23)CC1
",2.339,0.7508119709409999,3.0113514730356847
"COC(=O)NCC(=O)N[C@H]1CCCCNC1=O
",-0.8727,0.628533260588,2.7040282452312727
"Cc1cccc(C)c1-n1c(=S)[nH]c2sc3c(c2c1=O)CCN(Cc1ccccc1)C3
",5.28493,0.430983784945,2.5918271633285315
"Cc1ccc(N[C@H](C)c2ccoc2)cc1C
",4.06954,0.8037267573119999,2.617020777036922
"C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(C=O)CC3)cc2)C1=O
",-0.0867,0.7193705529699999,3.0292145077648978
"C[C@H](O)CN(C)C(=O)NCCc1ccc(S(C)(=O)=O)cc1
",0.6548,0.821754440626,2.549962350692189
"Cc1cscc1CNS(=O)(=O)C[C@H](C)CCl
",2.35082,0.814648427893,3.5960497573589247
"FC(F)(F)c1ccnc(NCc2cc[nH]n2)n1
",1.8306,0.868433502888,3.04413773568671
"C[C@@H](Nc1ccc([N-]S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCO2
",2.8192,0.797228260398,3.3784632242397112
"C[C@H]1CN(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)CCO1
",1.5375,0.917631924619,3.712745105678607
"Cc1ccc(S[C@H](CC(=O)c2ccc(C)cc2)C(=O)[O-])cc1
",2.78704,0.603984312165,2.7807762389510082
"Fc1ccccc1C1=NN=C2CCN(Cc3cccn3-c3nccs3)C[C@H]21
",3.7537,0.6727868612510001,3.546034609680458
"CCCN[C@@H](c1ccc[nH+]c1N)[C@H]1C[NH+]2CCN1CC2
",-1.2937,0.662518295147,6.3661743893631275
"Cc1c([C@H](C#N)NCCCO)cnn1C
",0.2652,0.6971371471979999,3.256917240379936
"CCOC(=O)C(CC)(CC)c1nc2cnccc2s1
",3.3122,0.773395704293,2.923144444250207
"CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)Cc2cccnc2)C1
",2.9774,0.838322838505,3.3238187218164423
"CC[NH+](C)CCOc1ccc(C(N)=S)cc1
",0.2342,0.715473873995,3.6791071406732847
"CCn1cc(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)c(=O)c2ccc(C)nc21
",2.40942,0.502792611661,2.6520360462597403
"COc1ccc(S(=O)(=O)[N-]c2nc(-c3cccc(F)c3)cs2)cc1
",4.3519,0.6471447660849999,2.8837766953927324
"NC(=S)c1[nH+]ccn1CC(=O)Nc1ccc(Br)cc1
",1.3376,0.834256270665,3.2390718753097136
"COC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc12
",2.7875,0.541025970812,2.4000170860983765
"CC(C)C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.1581,0.8390279255959999,2.5100353990592605
"CN(CCCNC(=O)[C@@H]1CCCN1S(C)(=O)=O)c1ccccc1
",1.0531,0.7644117558849999,2.5792430842778096
"COC(=O)CCCN1CCO[C@H](C(N)=S)C1
",-0.0735,0.557176209908,3.019640007806152
"O=C(N[C@H](CO)C(=O)[O-])[C@H]1CCCc2ccccc21
",-0.6665,0.785627527774,3.294666181554355
"C=CCCOCc1ccc(C(=O)OC)cn1
",1.9609,0.420642755727,2.2716346291944856
"COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccco4)nn23)cc1OC
",3.1323,0.456565808604,2.33375942701573
"COc1ccccc1[C@H](C)N(C)CCc1nc2ccccc2c(=O)[nH]1
",3.1672,0.7398853250669999,2.7199001359150685
"CCOc1ccccc1N1C[C@@H](C(=O)NCc2ccccn2)CC1=O
",2.1496,0.878317837376,2.4732293070959983
"C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)C[C@@H](C)O1
",3.98198,0.429974434042,3.5359864897335296
"O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc2c1OCCO2
",1.4936,0.8160998645149999,3.6367080923639334
"CC[C@@H]1CN(CC(=O)Nc2nc(C)cs2)c2ccccc2S1
",3.78092,0.897065514993,2.9701670874467747
"Cc1cnn(C[C@H]2CCC[NH2+]C2)c1
",0.16492,0.708955771764,4.442066707567861
"O=C(C[NH2+]CCc1ccccc1)Nc1ccc(Cl)c(Cl)c1
",2.738,0.7847082965090001,2.6661897742783225
"CC[C@H]([NH3+])[C@H](C)N1CC[NH+]2CCCC[C@@H]2C1
",-0.8516,0.677770068294,6.089866942890512
"COc1cc(C)cc(-c2nc3c([nH]2)CC[NH2+]C3)c1OC
",1.0218200000000002,0.89036666256,3.551451827780101
"CC1CCN(C2=[NH+]CCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1
",1.3297,0.8468579467380001,3.1362762023826702
"COc1ccc(Br)c(C(=O)NCCN2CCN(C(=O)c3cc(C)on3)CC2)c1
",1.94192,0.726824608292,2.2393791123354974
"CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@H]2c1cccnc1
",5.0858,0.396413161352,3.3091136744189513
"CCOC(=O)Cc1nc(-c2ccc3ccccc3n2)no1
",2.3904,0.684326028337,2.1403828385910604
"CCCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1
",3.8403,0.670220634071,2.247710858288661
"C1CC2(C1)CC[NH+](C1CCSCC1)C2
",1.3409,0.6947201301620001,5.457717121527103
"C[C@]1(Cc2ccsc2)CCCCC[NH2+]1
",2.1867,0.772751721728,4.319609547793486
"Cc1cccc(NC(=O)CCNc2nnc(Cl)cc2C(N)=O)n1
",1.37302,0.7406901165019999,2.4858806383584486
"Cc1ccc(N2C(=O)C[C@H](SCCO)C2=O)cc1
",1.3524200000000002,0.844081412474,2.680572035372812
"CCc1ncc2c(n1)CN(C(=O)c1cc(C3CC3)nc3ccccc13)C2
",3.6206,0.7093230771089999,2.5152614894636613
"CCC[NH2+][C@H](Cc1[nH+]ccn1C)[C@H]1CN(C)CCO1
",-0.9457,0.759119724166,5.608447603905589
"C[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3c(Cl)cccc3Cl)CN2C1=O
",1.211,0.8464408542730001,3.3510843763510128
"Cc1cncc(NC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1
",3.45842,0.756234999673,2.7016235003274383
"C[NH+](CC1=NN=C(C2CC2)C1)C[C@@H]1NC(Cc2ccccc2F)=NO1
",0.753,0.779773510394,4.9615518196346375
"CCCSCc1cc(F)cc(Br)c1
",4.2314,0.7029580908059999,2.24291667308575
"c1cc2c(cc1-c1n[nH]cc1CN1CC[C@H]([NH+]3CCCC3)C1)OCCO2
",1.1009,0.873836082539,4.307640844406689
"CCN1C(=O)COc2ccc(C(=O)Cn3nnc4ccccc43)cc21
",2.0595,0.6847183045999999,2.3183512361766425
"Cc1ccccc1OCC(=O)N[C@H]1C[C@H]1C
",1.89842,0.8446904025049999,2.4861261567084245
"CC(=O)c1cc(C[NH+]2CCC(c3nnc(C[NH+](C)C)n3C)CC2)cs1
",-0.3138,0.71678427278,4.617169038374444
"CC1=C(C)C(C)=C(C)[C@@H]2C(C[C@@H](C)[NH3+])=CN=C12
",2.648,0.7561226029870001,4.969742165298549
"CCOc1ccc(-c2noc(CCC(=O)Nc3ncccc3C)n2)cc1
",3.41002,0.6865339264839999,2.0958559510021217
"COc1ccc([C@H](O)[C@@H](C)NC(=O)COc2ccc(C)c(C)c2)cc1
",2.9291400000000003,0.8038615998530001,2.6493201306714247
"COC(=O)C1(NS(=O)(=O)c2c(C)noc2C)CCCC1
",1.05554,0.8461969577930001,2.6416722056478488
"O=C(NCCc1c[nH]c2ccccc12)NNc1ccc(F)cc1
",3.1758,0.538774564762,2.044784089850987
"CCC[C@@H](c1nc(Cc2cccc(Cl)c2)no1)[NH+](C)C
",2.2995,0.890378863846,3.701772712464642
"CC1(C)CC(=O)C(=C(/[S-])Nc2ccccc2)/C(=N/C2CC(C)(C)[NH2+]C(C)(C)C2)C1
",3.9701,0.562113589098,4.046265505747126
"Cc1ccc([C@@H](O)CNC(=O)c2cccc(C#N)c2)cc1
",2.3301,0.903528925654,2.2884217891351017
"Cc1nc(C2(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)CCCCC2)no1
",2.75484,0.718840713301,2.755384275431896
"Cc1ccc(C)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1
",2.5053400000000003,0.845019119658,1.9667448439772937
"Cc1ccc(N[C@H]2C[C@H](C)[NH+](C)C[C@@H]2C)c(C)[nH+]1
",0.84104,0.812019453237,5.832211884114942
"CCc1noc(CC)c1CNC(=O)c1cc(C)nc2c1cnn2[C@@H](C)CC
",3.75352,0.665298378925,3.297805032757381
"COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
",4.4906,0.661530524208,3.0913146457203258
"COc1ccccc1N1C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)SC1=S
",4.1268,0.497722498022,2.2991229292780466
"Cc1nnc([C@H](C)N[C@@H]2CCC[NH+](Cc3noc(C4CC4)n3)C2)o1
",0.53652,0.812037743387,4.826568042818701
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)Nc1nccs1
",0.4829,0.655884277667,4.328593905627706
"CCCn1c(CN2CCO[C@H](C(N)=O)C2)nc2ccccc21
",1.1324,0.909960179899,2.7254659885456767
"Cc1cc(C)c(NC(=O)N[C@H](c2nnc3ccccn23)C(C)C)c(C)c1
",4.17336,0.711891584596,2.8525633296137887
"COC(=O)c1cc(CNC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)ccc1OC
",1.5519999999999998,0.790089250568,3.1753012267678087
"O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1
",4.7363,0.373867604962,2.2455312198711272
"O=C(Nc1nccs1)c1nnn[n-]1
",-0.4624,0.7229959401080001,3.981334486850932
"C/C(=C/c1ccc(F)cc1)C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1
",3.3939,0.781201051229,2.6929205412488884
"COCc1cc(C)[nH+]c2c1C(=O)N[C@@H](c1ccc(NC(C)=O)cc1)N2Cc1ccccc1
",3.3627199999999995,0.614949166889,3.5244827338562943
"CNc1scc(-c2ccc(Br)cc2)[n+]1/N=C/c1ccc(Cl)cc1
",5.0424,0.456474680767,2.886548863882925
"O=C(NC1=NCCS1)c1coc(-c2ccccc2)n1
",2.1742,0.91316291038,2.4305335589091333
"Cc1ccccc1OCC#CCNC(=O)NC(C)C
",2.08482,0.8178209017170001,2.298476519721905
"Cc1n[nH]c(CCNc2cc(C(C)C)[nH+]c(N)n2)n1
",0.68242,0.747335737836,4.0260376227698
"CC(C)(C)c1ccc([C@H](O)COc2ccc(N)cc2)cc1
",3.6787,0.819620095878,2.3675466913515284
"CCOC[C@H]1CCCN(C(=O)NCC[NH+]2CCC[C@H](C)C2)C1
",0.7593,0.7732772712389999,4.514083345179321
"COc1ccc2c(c1)C(=O)/C(=C\c1ccc(OC)c(C)c1)CO2
",3.67092,0.7895461941449999,2.22823586764839
"[NH3+]C[C@@H](Cc1cc(Cl)ccc1Cl)c1ccccc1F
",3.7007,0.866545340335,3.0874118112508415
"CC(=O)c1ccc(NC(=O)Cc2csc(-n3nc(C)c(Cl)c3C)n2)cc1
",3.98284,0.646987865911,2.2877871817713533
"C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccccc1
",4.7273,0.467296131751,1.9255198606832595
"CC[C@@H]1COCCN1C(=O)NCc1nccn1Cc1ccccc1
",2.2518,0.917763067476,2.7677273034808056
"O=C(CCNC(=O)c1ccco1)OC1CCCCCCC1
",3.0556,0.8373259977949999,2.081541224467479
"C[C@H]1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)[C@H](C)C1
",2.2781,0.863845294091,3.0521846536945976
"CS(=O)(=O)c1ccc(CCNc2ccc([N+](=O)[O-])cc2C#N)cc1
",2.52458,0.6345741398420001,2.150338398395615
"COC[C@H](C)N(C)CC[C@H]([NH3+])c1ccc(C)c(F)c1
",1.7739200000000002,0.825304216166,3.73111457223138
"COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1C(C)C
",4.7587,0.42980856597,2.5574324155175048
"CCN(CC)C(=O)C1(NCc2n[nH]c(=O)[nH]2)CCCCC1
",0.7589,0.734045517101,3.146478040249641
"NC(=O)C1(CNC(=O)NCc2ccccc2F)CCOCC1
",0.907,0.7657401569069999,2.4314072281545003
"NC(=O)CCNS(=O)(=O)c1ccc(Cl)nc1
",-0.1113,0.746075094531,2.156967795563002
"O=C1C[C@H](NS(=O)(=O)N2CCCC2)CN1Cc1ccccc1Cl
",1.3711,0.874188521935,2.7604404770292876
"Cc1nc([C@@H]2CCCN2C(=O)[C@@H](C)Oc2cccc(C(C)C)c2)no1
",3.63242,0.807468441517,3.1480622042500217
"Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3n[nH]c(=O)[nH]3)c2)cc1
",1.58872,0.562733014756,2.2274282420624125
"C[C@H](NC(=O)N(C)Cc1ccccc1Cl)c1nc(C(C)(C)C)no1
",3.9231,0.876248134059,2.8624911411815663
"N#C/C(=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12)C(N)=O
",3.84438,0.534431969624,2.251524659193638
"CC[NH+](C)CCNS(=O)(=O)c1cc(F)ccc1F
",-0.2223,0.781341511064,3.728196381526658
"Cc1cc(C(=O)CN2C(=O)N[C@](C)(CCC(C)C)C2=O)c(C)[nH]1
",2.56094,0.622955374487,3.1094592373358148
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCc2ccnc(OC3CCCC3)c2)C1
",1.2678,0.7343312007439999,3.935892204250021
"O=S(=O)(/C=C/c1ccccc1)N[C@H]1CCCc2ccccc21
",3.6543,0.911307675509,2.5812461396445765
"COC(=O)c1nn(C)c(C)c1NC(=O)c1cc(OC)c2ccoc2c1
",2.52222,0.730352809427,2.5217896977151035
"O=C(NC1CC1)c1ccc(NC[C@H]2CCC[C@H](O)C2)c([N+](=O)[O-])c1
",2.45,0.54750939503,2.95694627493366
"O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)c([N+](=O)[O-])c1
",4.3793,0.6417622931229999,1.996709003743064
"COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1
",4.23452,0.45819306661,2.183719100255468
"C[C@H](/[NH+]=C/c1c(O)ccc2ccccc12)c1nnc2ccccn12
",1.8488,0.570609128865,3.5127749957884973
"CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1
",4.2376,0.810166712236,1.86299332849908
"Brc1cccn2nc(NC[C@H]3CC[NH+](C4CC4)C3)nc12
",0.9709,0.886756935149,4.734399601661103
"C[C@@H](NS(=O)(=O)c1cccc2nonc12)c1ccc2c(c1)OCO2
",1.991,0.7734634975139999,2.8458382160465003
"Nc1ccc(OC2COC2)nc1
",0.4414,0.706808774946,2.533758303489286
"Cc1c2cnn(CC(=O)N3CCCCCC3)c(=O)c2c(C)n1Cc1ccccc1Cl
",3.91914,0.613678502841,2.4270675169010865
"COC(=O)N1CCC[C@H](NC(=O)N[C@@H](C)c2ccc(F)cc2)C1
",2.4167,0.897314400035,2.7532468468164417
"CCCCC(=O)N1CSC[C@H]1C(=O)N[C@@H](C)C(C)C
",2.2388,0.816415288534,3.1566756582042306
"O=Cc1ccc(OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1
",3.9325,0.786159237359,1.8906741289067452
"Cc1ccc(C2CC2)cc1Br
",3.63492,0.647447033937,1.8275803362972292
"O=C([O-])CCn1c(N2CC[NH2+]CC2)nc2ccccc2c1=O
",-2.0801,0.742569410726,3.5975431374065376
"CCCNC(=O)CCC(=O)N1Cc2c(OC)ccc(OC)c2[C@H](O)C1
",1.3858,0.783963116494,2.8044472836846293
"Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)o1
",4.08304,0.323098503185,2.8258237352950406
"C=CCNc1nc(N2CCCCC2)nc(N2CCCCC2)n1
",2.4501,0.84288985409,2.388442647127585
"O=C([O-])c1ccc2c(c1)C[NH+](Cc1ccccc1)CO2
",-0.0149,0.876894765468,4.106431333154298
"O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1C(=S)N1CCOCC1
",2.3702,0.322036604086,2.4274407391659576
"O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)Nc1ccccc1-n1cccn1
",2.3969,0.614822202162,3.85628151456256
"Cc1ccc(-c2nc(CC(=O)Nc3ccnn3CC(C)C)cs2)cc1
",4.15222,0.69527046025,2.302432167920955
"O=C(/N=C/c1ccc(F)cc1)OC1CCCCC1
",3.7139,0.728145521028,2.3545642425599627
"C[C@@H](OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",1.5106,0.596022846533,2.6132258790023557
"N#Cc1ccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1
",3.28698,0.580381695594,3.087324888853724
"Cc1[nH+]ccn1CC[C@@H](C)[NH+]1CCC2(CC1)Nc1ccccc1NC2=O
",0.87092,0.77383952861,5.342212246686994
"N#CCN(CC#N)C(=O)/C=C/c1ccc(Cl)c(Cl)c1
",2.88236,0.628064786537,2.5859486476665303
"C[C@@H]1CC([NH+]2C[C@H](C(N)=O)CC[C@H]2C)C[C@H](C)C1
",0.9798,0.767888336381,5.242220875430808
"CCOc1cc(C)ccc1NC(=O)CCc1nc(-c2ccsc2)no1
",4.07652,0.663852289654,2.2199916207920283
"CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1
",4.5169,0.506145281398,2.043692598057129
"CCSc1ccc(Cl)cc1C(=O)NCc1ccc([N+](=O)[O-])cc1
",4.2902,0.459230861872,2.023936167204603
"Cc1cccc([C@H](CO)Cc2c(Cl)c(C)nn2C)c1
",3.00894,0.923716572191,2.8353860381125155
"C=CCNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
",3.8262,0.704931758406,1.8915277872676093
"CC1CCC(NC(=O)Nc2ccc(C(N)=O)cc2)CC1
",2.4857,0.790671529517,1.83230013605078
"CC(C)c1nc(C(=O)NCCC[NH+]2CCCC[C@@H]2C)n[nH]1
",0.5053,0.6825367817970001,4.668382828401247
"CC[NH+](CC(=O)N1C[C@@H](C)O[C@H](C)C1)[C@@H]1CCN(c2ccccc2)C1=O
",0.3325,0.84229763319,4.346789642991087
"Cc1nc(C(=O)Oc2cccc(NC(=O)C3CC3)c2)nn1-c1ccccc1Cl
",3.79682,0.50749259772,2.239328284682136
"C[C@]1([C@@H](Cl)c2ccc3c(c2)COC3)CCCO1
",3.5658,0.731415979206,3.9380759172608735
"CCc1nc(CS(=O)(=O)CC(=O)Nc2ccc(C(C)C)cc2)no1
",2.3089,0.822298948469,2.366271265528482
"C[C@H](CNC(=O)N[C@H](C)c1nccs1)Oc1ccccc1
",2.9708,0.853778746523,2.9108715115824713
"CC[C@@H]([NH3+])c1ccc(C)cc1
",1.68802,0.669489086473,3.230731099524281
"Cc1ccccc1[C@H](C)NC(=O)Nc1ccccc1C[NH+]1CCSCC1
",3.00942,0.749603142486,3.67393256038302
"CC[NH2+][C@@H](Cc1cc(F)ccc1F)[C@H](C)OC
",1.4941,0.813703692905,4.0637866469039015
"Cc1nc(-c2ccccc2)ccc1C(=O)N1CCC[C@@H](C(=O)Nc2ccccn2)C1
",3.94292,0.6952842323649999,2.5679118516681587
"CC[C@H](C)n1nccc1NC(=O)C[C@H](O)c1ccc(Cl)cc1
",3.5697,0.833561440475,3.044399445058371
"O=C(NCn1nnc2ccccc21)OCc1ccccc1
",2.3152,0.798120634823,1.991055034824228
"Cc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)o1
",4.38392,0.383362798135,2.7277067745217565
"CC[C@H](NC(=O)Cn1c(=S)[nH]c2ccccc2c1=O)c1ccc(C)cc1
",3.63501,0.659186734406,2.5708398311944
"O=C(Nc1cc(N2CCCC2=O)ccc1Cl)N1CC[C@@H]([NH+]2CCCC2)C1
",1.7517,0.849106973171,3.907742406536865
"Cc1ccc(C(=O)NNS(=O)(=O)c2ccccc2C(F)(F)F)o1
",2.23012,0.8316925420100001,2.3021975893510067
"CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2c1=O
",3.74914,0.621327106687,2.1339986689230184
"Cc1ccc([C@@H](C)NC(=O)N(Cc2ccc(Cl)cc2)C2CC2)o1
",4.67662,0.825581049614,2.6370442862008847
"COc1ccccc1NC(=O)c1cnc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)nc1C
",1.64162,0.7697257891220001,2.8804285693636604
"COCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)N(C)C
",3.2423,0.642196885177,2.951596322646964
"CCCCCOc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
",2.55302,0.469442833395,2.5459196223759264
"Cc1ccc(-c2nnc(S[C@@H]3C[C@H](C)OC3=O)o2)cc1
",2.84112,0.804098461276,3.1874318646793904
"Cc1ccc(C)c(S(=O)(=O)[N-]c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
",4.41324,0.524296414284,3.227878632028044
"Cc1ccc(C(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)cn1
",1.00322,0.91343630486,2.5146486223053586
"COc1ccccc1Cn1c(C(=O)NCC2CC2)cc2sccc21
",3.8995,0.715128478354,2.224090329073631
"COc1ccc(C)cc1-n1ccc(C(=O)N[C@H](c2cccnc2)c2ccc(F)c(F)c2)n1
",4.38192,0.468298057393,2.863468870796275
"CSc1nc(C2CC2)cc(C(=O)NCc2cccnc2)c1C#N
",2.87758,0.848946240686,2.4759499504886278
"Cn1cc(CCC(=O)N2CCOC[C@@H]2C2CC2)cn1
",0.9901,0.825216026817,3.008587911879773
"C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OCC
",4.98364,0.383638505351,3.3986651308284985
"Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1cccc2c1CCCC2
",2.36652,0.8998152789120001,2.4421246287430662
"Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1C
",2.68278,0.835504484104,2.7234955608239084
"COC(=O)c1occc1/C=C/C(=O)c1c(C#N)c2n(c1C)CCC2
",2.8901,0.486293211316,3.113423848766137
"Cc1ccc2c(c1)CCCN2CCn1c(=O)[nH]c2ccc(C)cc2c1=O
",2.75944,0.786586329082,2.3002309447651164
"CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(CCCC2=O)N1
",3.8273,0.8264234708220001,2.8134515771204818
"C[C@H]1CCCC[C@@H]1N(C)C(=O)CN1CCn2c(nn(C)c2=O)C1
",0.4345,0.827183027486,3.585145404508752
"C[C@@H](c1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
",3.5177,0.771696945769,2.7975589224806168
"O=C1O[C@@H](C(=O)N2CCCC2)Cc2ccccc21
",1.3905,0.70979052082,2.5029060708757704
"CCc1nc([C@@H](C)NC(=O)Nc2cc(Cl)ccc2N(C)C)cs1
",4.3076,0.8078006040219999,2.8654538329041817
"Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NC[C@H]1CC=CCC1
",3.70882,0.7972974089980001,2.7366562301729243
"COc1cccc(C(=O)N(C)CC(F)(F)F)c1F
",2.4686,0.7850957748999999,2.232071727137578
"O=C(/C=C/c1ccccc1)OC[C@@H]1CCC[NH+]1CC1CC1
",1.7003,0.642312096741,4.180797388001135
"CC/C(Nc1ccc(C(=O)[O-])cc1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
",1.7175200000000002,0.595347979954,2.671469344598149
"N#C[C@@H](COC(=O)Cn1nnc2ccccc2c1=O)Cc1ccccc1
",1.71718,0.6340679393299999,2.8262654834599417
"Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
",3.27992,0.906269950719,2.802591041426614
"COc1cccc([C@H]2CCCCN2C(=O)CCc2cnn(C)c2)c1
",3.1151,0.836610812675,2.60323152708329
"CC(C)CN(CC(=O)[O-])C(=O)C[C@H]1C[NH2+]CCO1
",-2.4268,0.607280586062,4.633104996126344
"C[C@H](N[C@H]1CC[NH+]([C@@H](C)c2ccccc2)C1)c1nc(C(C)(C)C)cs1
",3.5096,0.836946050125,4.5629395938287125
"C[NH2+][C@@H](c1ccc(OC(F)F)cc1)c1ccc(Br)o1
",2.9261,0.905794146181,3.6577557880287817
"Cn1ncc2c(C(=O)Nc3cccnc3Cl)cc(-c3ccccc3)nc21
",3.936,0.540601952128,2.1386516433098155
"C[C@H]1CN(C[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]2CO)C[C@@H](C)O1
",1.4667,0.880517186217,3.7616831267358184
"NS(=O)(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1
",2.3445,0.499437347963,2.050206675630367
"CCc1ncc2c(n1)CN(C(=O)CCNC(=O)c1ccc(C)cc1)C2
",2.00972,0.909334323824,2.3001348764800014
"COC(=O)[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
",2.006,0.768251800327,2.5481205307330885
"O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc21
",2.3584,0.606599898363,2.407339485797729
"O=C(C=C1CCSCC1)Nc1ccc(Cl)c(Cl)c1
",4.3853,0.786301011525,2.6557357879828647
"CC(C)(C)C(=O)N1CSC[C@@H]1C(=O)NCCCc1cccc(Br)c1
",3.4455,0.73695290094,2.8712694413429443
"CCC(CC)c1cc(C(=O)Nc2nccn(C)c2=O)on1
",1.9242,0.913549371034,2.7764632490793844
"O=C(NOCc1ccccc1)[C@H]1CCCN(C(=O)Nc2ccccc2F)C1
",3.3176,0.7782863901899999,2.526960393704126
"Cc1c([C@H](C)NC(=O)C(c2ccccc2)c2ccccc2)cnn1-c1ccccn1
",4.58502,0.495833688693,2.664480021429433
"CC(C)c1nc(S(=O)(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c[nH]1
",0.6972,0.70786741994,4.0920362504866
"Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc(I)c2)n(C)c1=O
",1.4572,0.5815846407999999,2.3814448740790457
"C[C@]1(C(=O)N2CCC(CC(=O)[O-])CC2)CCC[NH2+]1
",-1.5191,0.7037657268080001,4.488724650757428
"Cc1ccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c(=O)[nH]1
",0.9124,0.8999081624420001,2.3655253379266696
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCc2ccccc2OC(F)F)C1
",1.1528,0.743097193907,3.845052856431828
"CC1=C[C@H](C(=O)N/N=C/c2cccn2C)NN1
",-0.1446,0.518225013006,3.9837994604522224
"CCc1ccc(N2C[C@H](C(=O)N3CCC[C@@H]3c3ccc[nH]3)CC2=O)cc1
",3.2937,0.903017871743,3.1171906113831938
"Cc1ccccc1CNC(=O)NCC[NH+]1CCC[C@H](C)C1
",1.10902,0.7570173899089999,4.025865357736317
"Cc1ccc(NC(=O)CCn2cncn2)nc1
",1.01032,0.8638386304000001,2.1958838502863958
"COCCN(CC(F)(F)F)C(=O)CN1C(=O)CSc2ccccc21
",2.1626,0.7808922469480001,2.509589447346661
"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)N[C@@H]1CCc2ccccc21
",3.8139,0.8775959588510001,3.3636767186747
"NC1=NC(=O)N(CC2CC2)[C@@]12CCC[NH2+]C2
",-0.7148,0.677094931515,5.2718746171870485
"CCn1c([C@H](C)[NH2+]CCCC(=O)N2CCc3ccccc32)nc2ccccc21
",3.0501,0.636229766768,3.3914268548982607
"CCCCN(C(=O)[C@@H]1COCCO1)[C@@H](C)c1ccccc1
",2.7917,0.8037820651350001,3.017899973120934
"O=C(Nc1ccc(CN2CCOCC2)cc1)[C@@H]1C=C(C2CC2)N=N1
",2.5856,0.901955974537,3.225227962821465
"CCc1nn(C)cc1NC(=O)C(=O)NCc1c(CC)nn(C)c1CC
",1.0957,0.7760309193170001,2.9652215981675933
"CC(C)[C@@H](C)[S@](=O)CC(=O)N[C@@H](C)c1ccc(Cl)cc1
",3.3104,0.8596690123630001,3.3826290489863235
"CN1CC(=O)N(CC(=O)c2cccc(Cl)c2)C1=O
",1.4167,0.620399516305,2.1421262580170333
"CCN(C)C(=O)c1cc(OC)c(OCc2ccccc2)c(OC)c1
",3.3747,0.76620312046,1.8803453183413392
"CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2ccccc2Cl)C1
",3.861,0.820561720504,2.4405617490352505
"CC1(C)C[C@H](NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)c2ccccc2O1
",3.0392,0.8235553700239999,3.790332218575896
"C=C(C)Cn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O
",2.184,0.539216849285,2.7778123350777406
"C[C@H](Oc1ccccc1)C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1
",2.6188,0.8307558183310001,2.692909380613962
"CC(C)C[C@H](C[NH+](C)C)NCc1cccc(O)c1
",1.041,0.6864565807170001,3.6321411028767363
"COCCC1(CNC(=O)NCC2CCC2)CCC1
",2.2925,0.733408569751,2.4908825029149924
"Cc1ccc(C(=O)CCC(=O)O[C@@H]2CCS(=O)(=O)C2)cc1C
",1.99664,0.614476997153,2.7546002742599605
"COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2CC(C)C)c(OC)c1
",3.04882,0.650684817856,3.068195865383628
"[NH3+]C1(c2nnnn2-c2ccc(Br)cc2)CCCCC1
",1.8261,0.9225990710200002,3.072019572895148
"O=C([O-])[C@H]1CC=CC[C@H]1C(=O)N[C@H]1CCCOc2c1ccc1ccccc21
",2.502,0.848044630734,3.7538297368128326
"C[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1
",2.2369,0.6584261875540001,3.8672493804906334
"O=S(=O)(c1ccc(SCc2ccc(F)cc2Cl)nc1)N1CCOCC1
",3.1873,0.708165310743,2.286692406274149
"Cc1cc(C)cc(C[S@](=O)[C@H](C)C(=O)NCc2cccs2)c1
",3.31854,0.864393182412,3.2164004538856084
"O=C(Nc1cccn(Cc2ccccc2)c1=O)N[C@@H]1CCCNC1=O
",1.2967,0.792059478438,2.6667004609421543
"COc1ccccc1CNC(=O)CCC(=O)n1ncc2ccc(Cl)cc21
",3.4351,0.7050234421989999,2.2538089073430783
"O=C1CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c2ccccc2N1
",2.5933,0.5322122291610001,2.338981446523956
"CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1O
",2.7096,0.8517032897939999,2.221946272952064
"CCCn1cncc1C[NH2+][C@@H](CO)C(C)C
",0.3734,0.721325353876,4.260947700113844
"Cn1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",0.7254,0.7458231895649999,2.143312557953457
"N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",4.13818,0.748352513008,3.2339582135746845
"COCCN(C)C(=O)Nc1ccccc1C(=O)N1C[C@@H](C)C[C@H](C)C1
",2.9148,0.883106802259,2.8781508999021947
"O=S(=O)(Cc1ccc(S(=O)(=O)N2CCCC2)o1)c1ncc[n-]1
",0.3902,0.7877740921459999,3.5360779477574766
"COc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1C
",3.80691,0.5684605979330001,2.2349824303164905
"O=C(NCCC(=O)N1CCCC1)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.5685,0.770820161744,3.0789118565155635
"CSc1ccc(O[C@@H](C)/C([O-])=C(\C#N)C(=O)N2CCCC2)cc1
",1.93618,0.358630758936,3.282564959277808
"Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CC[NH+]2CCCn2cccn2)n1
",2.68852,0.563521817433,4.1877980493440115
"COc1ccccc1[C@@]1(Cc2sccc2C)NC(N)=NC1=O
",1.94762,0.908997973687,3.487358686170632
"CCCCn1c(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2nc3ccccc3nc21
",4.263,0.339345440289,2.5652741147670035
"O=C(c1cc(S(=O)(=O)[N-]c2c(F)cccc2F)c[nH]1)N1CCCC1
",2.923,0.908076468608,3.2032213229337616
"CCCCNC(=O)[C@@H]1CCCN(C(=O)Nc2cc(C#N)ccc2OC(C)C)C1
",3.5056800000000004,0.685410047551,2.7060088404340945
"O=C(CCNC(=O)c1cc2c(s1)SCC2)NCc1cccc(F)c1
",2.9717,0.820428654156,2.485274944458247
"Clc1cccc(N2CCC([NH+]3CCC[C@H](N4CCCC4)C3)CC2)c1
",2.4519,0.8989827437219999,4.043081951911717
"C/C(=N\Nc1ccccn1)c1ccc(C(C)(C)C)cc1
",4.2152,0.641091474775,2.0505946415452847
"COc1ccc2cc(C(=O)NCC[NH+]3CCc4ccccc4C3)c(C)nc2c1
",1.92282,0.71964423259,3.5780268548982614
"O=C(Nc1ccc2[nH]ncc2c1)C(=O)N[C@H](CO)c1ccc(Cl)cc1
",2.0046,0.537648437994,2.7218132453408543
"CC(=O)N1CCc2cc(C(=O)O[C@H](c3ccccc3)c3ccncc3)ccc21
",3.937,0.629135222376,2.6550456583170643
"Cc1nnnn1-c1ccc(C(=O)NCCc2cccc(F)c2)cc1
",2.08232,0.7827119544779999,1.9755879879365088
"Cc1cc(=O)oc(C)c1C(=O)O[C@@H](C)C(=O)N(C)c1ccccc1
",2.4649400000000004,0.804908276302,2.69366179206914
"O=C(NC[C@@H](Cc1cccc(F)c1)N1CCNC1=O)[C@@H]1CC=CCC1
",2.2345,0.778879095658,3.4305729734807904
"O=C(c1cncc(Br)c1)N1CCOc2ccc(F)cc21
",3.0224,0.7946816671279999,2.29213441887322
"Cc1ccc(CNC(=O)C(=O)Nc2c(C)ccn(C)c2=O)c(OC(C)C)c1
",2.0442400000000003,0.791074572826,2.4804553612057774
"O=C(CSc1nnnn1-c1ccc(O)cc1)NC1CCCCCC1
",2.299,0.637772658722,2.139667749044964
"COCc1nc(CN2CC[NH+](CCC(C)C)CC2)cs1
",1.0361,0.8267370009289999,3.7834793581444734
"COc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
",3.11082,0.77504325178,2.6056773941499856
"Cc1nnc(C[NH+](C)[C@H]2CCN(c3sccc3C#N)C2=O)n1C
",-0.1231,0.873329201213,4.69768602950875
"CC[C@@H](NC(=O)N[C@H](C)Cc1cc(C)[nH]n1)c1ccc(C)c(F)c1
",3.54714,0.739021207466,3.2192951007347244
"CCCOc1ccc([C@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
",4.00784,0.6493522710399999,3.795067093775809
"CC1(C)CCCC[C@@H]1[NH2+]Cc1ccn(-c2ccccc2)n1
",2.9045,0.912465687105,3.6458485829026004
"Cc1cc(C)cc(Oc2ncnc(OC(C)C)c2N)c1
",3.2551400000000004,0.910407668709,2.3945711800068232
"Cc1nc(C[C@@H]2C[C@@H](C(C)C)CCC2=O)sc1C
",3.94384,0.8000380507320001,3.541038262197161
"CS(=O)(=O)NCC[C@@H](O)c1ccco1
",0.2523,0.7616510929320001,2.9086010655183814
"O=C1[C@H]2CCCCN2C(=O)CN1Cc1sccc1Br
",2.2339,0.828426405528,3.041726373418234
"CCOc1cccc2sc(N(Cc3cccnc3)C(=O)[C@@H]3CCCN3S(C)(=O)=O)nc12
",3.0472,0.531959790417,2.9758132430532243
"CC(C)Cc1cc(C[NH+]2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N3)n[nH]1
",1.8294,0.76012864935,4.768609026753662
"Cc1ccc([O-])c(CN2CCC(CC[NH3+])CC2)[nH+]1
",-0.27328,0.826328925006,4.486517688435353
"Cc1nc(N)nc(C2CC2)c1C(N)=O
",0.34352,0.721969305651,2.496240668852222
"Cc1cc(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)n(C)n1
",2.1152,0.924337669254,2.5571740964149967
"Cn1cc(C(N)=O)c(NC(=O)CCOc2cc(Cl)cc(Cl)c2)n1
",2.2334,0.830220960862,2.4302144982485583
"COCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21
",3.2767,0.483461102036,2.5336367310687913
"COc1ccc(OC)c([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)c1
",4.3196,0.715748636199,3.675788735927719
"CC[C@@H](CO)NC(=O)Nc1cc(Br)c(F)cc1Cl
",3.134,0.7282357007019999,2.7300127276805064
"Cc1ccc(CNC(=O)c2cccc([C@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1
",4.22242,0.766929787749,2.503698574054092
"C[C@H]([NH2+][C@@H]1CCCS[C@@H]1C)c1cccs1
",2.6566,0.858720415797,4.824548920749969
"COCCn1cnc2c1c(=O)n(Cc1cc(=O)oc3c(C)c(C)ccc13)c(=O)n2Cc1ccccc1
",2.82594,0.325832156704,2.6357702316352487
"CC[C@@H](C)OC[C@@H](CS)C(C)C
",3.0035,0.6268749636609999,3.6460940679427547
"CCOc1ccccc1OCCN1CCO[C@@H](C(N)=O)C1
",0.6502,0.813514963324,2.540138999043835
"Cc1cc(Sc2ccccn2)c2ccccc2n1
",4.08942,0.661088048662,2.0796775450049765
"Cc1sc2nc([C@H](C)Sc3nnc(N4C[C@@H](C)C[C@H](C)C4)n3Cc3ccco3)[nH]c(=O)c2c1C
",5.16984,0.35259435677400003,3.84529733041558
"COC[C@@H](C)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1
",-0.1437,0.817746628355,4.174349505029193
"COc1cc([N+](=O)[O-])ccc1N[C@H](C)C[C@H]1CCCC[NH2+]1
",1.9098,0.623835307499,4.047537717579863
"O=C(CCN1CCN(C(=O)C(=O)N2CCCC2)CC1)Nc1ccccc1
",0.7818,0.820996268609,1.9995901048482767
"CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@H](C)[C@H]2[NH+]=c3ccc(C)cc3=[NH+]2)c1=O
",-2.87898,0.400315193139,4.48602525991107
"CCCN1C(N)=[NH+]C[C@]12CCO[C@H](CC)C2
",-0.5649,0.705583285358,5.177200975879532
"CNC(=O)c1[nH]c([C@@H]2CCCN(C(=O)C(C)(C)OC)C2)nc1-c1ccc(OC)cc1
",2.5759,0.7555773780889999,3.1180119507381785
"Cc1cccc([C@@H](O)CN[C@@H](C)c2cnccn2)c1
",2.16922,0.86438775906,2.9371783731363585
"Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CCCCC[C@H]1c1ccncc1
",4.44742,0.62329647251,2.6179556373060957
"Cc1c([O-])nc(CCNC(=O)c2sccc2C(C)C)[nH]c1=O
",1.30932,0.877322902447,3.067622587955987
"Cc1sc2ncn(CC(=O)c3ccc(OC(F)F)cc3)c(=O)c2c1C
",3.55914,0.634077766017,2.297965617447547
"CS[C@H]1CCC[C@H]1NC(=O)NCc1ccc(C#N)cc1F
",2.78068,0.893400553339,3.30794893009616
"CCCN(CC)c1ccc(C(=O)n2ncc(C#N)c2N)cc1
",2.26178,0.916135965502,2.4827745551691027
"Cc1ccccc1N(CCC(=O)[O-])[C@@H](C)[C@@H](C)O
",0.71072,0.8213822757729999,3.651491009449909
"Cc1ccc(-n2nc(S[C@@H](C)C(=O)NCc3ccc(F)cc3)ccc2=O)cc1Cl
",4.13042,0.573132229187,2.723795342867934
"C[C@@H](NC(=O)C(C)(C)C)c1cccc(N)c1
",2.4921,0.751495311075,2.4378328649490104
"CCC[C@@H](C(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1)c1ccccc1
",3.97004,0.7294613514370001,2.522375474698274
"Cc1ccoc1C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
",3.23132,0.892360122439,2.0557502248044983
"O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1
",2.4443,0.765259261438,2.7100322295605768
"Cc1ccc(C)c([C@H](c2ccccc2)[C@H](O)C(C)C)c1
",4.45224,0.830621705073,2.800809001227055
"CCNS(=O)(=O)[C@@H]1CCN(Cn2ncn(C(C)(C)C)c2=S)C1
",1.14019,0.819230604776,3.770093703203899
"C[C@@H](Nc1ccc(CN2CCCC2=O)cc1)C(=O)NC(N)=O
",0.8043,0.760286968233,2.5561961632889645
"C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCC
",4.2279,0.776965586876,2.769345239457873
"CC1(C)CCC[C@@]1(O)Cc1ccc[nH+]c1N
",1.5666,0.8032077608470001,4.622200147666293
"N#Cc1c([O-])nc2c(c1-c1ccncc1)COc1ccccc1-2
",2.64828,0.6872517497949999,2.907967786751101
"CC(=O)c1ccccc1C(=O)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1
",4.4097,0.71194078893,2.5931619994036943
"CCc1[nH]c2c(C[NH2+][C@H](C)Cc3cccnc3)cc(F)cc2c1C
",3.26742,0.7054825626639999,3.8015127979863
"COCCNC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2c(C)cccn2c1=O
",3.08164,0.34516058077100004,2.7042708175904053
"Cc1noc(C)c1CSc1ccccc1C(=O)N1CCO[C@@H](C)C1
",3.44464,0.777164533681,2.79663429119897
"CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12
",4.1888,0.623224964956,2.358812635996248
"C[C@@H](Nc1cccc2ccccc12)C(=O)N/N=C/c1ccncc1
",3.1855,0.5525190879290001,2.5736240067775094
"COc1ccc(F)c(NC2CC(c3ccccc3C)C2)c1
",4.50082,0.853705429703,2.008436840771152
"N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl
",4.72428,0.7288704210070001,2.131881421702886
"O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccccc1C(F)(F)F
",4.5195,0.553748727462,2.178040883059687
"C[C@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)C1
",2.8812,0.870970408076,4.260605227857932
"C[C@H]1CN(C2CCN(Cc3cccc(O)c3)CC2)CCO1
",2.0773,0.92836415434,2.638901798539422
"C[C@@H]1C(=O)C(=O)O[C@H]1c1c(F)cccc1Cl
",2.2822,0.5616159381710001,3.36575357580096
"C[C@H](NC(=O)NCC(C)(C)c1ccncc1)C(=O)Nc1ccccc1
",2.6856,0.752717199102,2.561703537865231
"CCc1ccc(NC(=O)Cn2nc(C)c3ccccc32)cc1
",3.5458199999999995,0.7804507750249999,1.8062046758680756
"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc2ccccc2n1
",2.378,0.920716449686,4.288137672102398
"COc1cc(S(=O)(=O)N[C@H](C)CSC)ccc1Br
",2.4875,0.852079641256,2.821887727680505
"CCCCCC1=NN2C(=[NH2+])/C(=C\c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C(=O)N=C2S1
",4.26644,0.483159572934,3.2721544822403628
"[NH3+][C@@H]1CC[C@@H]2CN(C(=O)NC3CCCC3)C[C@@H]2C1
",0.981,0.728150528088,3.9595070707892113
"O=C([O-])CCCCc1nc2cccc(Cl)c2s1
",2.4124,0.782861533147,2.7578223510713245
"CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)Nc1cccc(Cn2ccnc2)c1
",2.7834,0.698451334175,3.7597361256644732
"Cc1cc([C@H](C)NC(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)s1
",3.65114,0.8583924232179999,2.6114706354564703
"CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1
",0.40908,0.7738920564630001,3.8061663472297798
"Cc1cc(C(=O)NCC(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)c(C)o1
",2.95194,0.8657957876799999,2.9850808329129954
"COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1OC
",4.5638,0.429993435991,2.407621139712404
"COc1ccc(/C=C(/C#N)C(=O)NCCc2nc3ccccc3s2)cc1
",3.5707800000000005,0.523488365898,2.203039951002124
"CCOc1ccc(CNC(=O)C2CCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CC2)cc1
",4.05542,0.422547804682,2.4514063704816333
"C[NH+](CCn1cc(Br)cn1)C1CCS(=O)CC1
",0.0714,0.8759303714929999,4.799332152759915
"CCOc1ncccc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
",4.0133,0.50659648487,2.05356056638674
"COc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1OC
",3.6998,0.33752901828000004,2.09142920070442
"COc1cc(/C=N/NC(=O)c2ccc(C)c(Cl)c2)ccc1O
",3.12652,0.662946893637,1.9579258792548533
"O=C(CN1CCN(C(=O)Nc2cccnc2Br)CC1)N1CCCCC1
",2.0061,0.778547265816,2.248072390022797
"COc1ccc(CC(=O)CC#N)cc1
",1.72048,0.729783880487,1.984217863798648
"Fc1ccccc1-c1nnc(C[NH+]2C[C@@H]3CN4CCCC[C@@H]4[C@@H]3C2)o1
",1.3747,0.924353977476,4.5371331964423165
"CC(C)[C@@H](O)C[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1
",3.1865,0.83460739655,3.4340897166205755
"CC[C@H]1C[C@]1(O)c1ccc(SC)cc1
",3.026,0.762054713284,3.350298180984452
"Cc1nn(-c2ccccc2)c(C)c1CN1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1
",2.52074,0.899507852468,4.2522735237950835
"C=CCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
",3.0248,0.71911904737,2.498766346400407
"CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1Cl
",4.3445,0.632868342003,1.9690602586944284
"CCn1cncc1[C@@H]1OCC[C@H]1C[NH2+]C(C)(C)C
",1.3425,0.888297691788,4.6460048556037545
"Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(F)c1
",3.5401199999999995,0.903131691215,2.055843316860246
"COC[C@H](C)OC(=O)c1cccc(I)c1
",2.4829,0.6309782992390001,2.54008497021108
"COC(=O)N1CCC([NH2+][C@@H](C)Cc2ccccc2OC)CC1
",1.4204,0.90417827306,3.4776217134659184
"CC1(C)CCCC[C@@]1(C(=O)[O-])[NH+]1CCNCC1
",-1.4366,0.657892620463,5.068588965362206
"C[C@H]1CCC[C@@H](OCc2cccc(NC(=O)Nc3cn[nH]c3)c2)C1
",4.149,0.741505379015,3.067140255579881
"COc1cc2c(=O)[nH]c3c(C(=O)NC4CCCCC4)c4nc5ccccc5nc4n3c2cc1OC
",3.9569,0.396512957867,2.6899038571533787
"CC(C)CN(Cc1ccncc1)C(=O)c1cnc(-c2cccnc2)nc1[O-]
",2.3056,0.668718947799,2.7712356521477126
"C[C@@](N)(C(=O)N1Cc2ccccc2C1)C(F)(F)F
",1.8085,0.840463133793,2.9548627276805046
"Cc1c([C@@H](C)[NH2+]C[C@H]2C[C@@H]2c2ccccc2)cnn1-c1ccccn1
",3.00382,0.7458059511139999,3.9679587478783738
"Cc1cnn(CCC(=O)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)c1
",3.65482,0.874809673266,2.8176604263107747
"CCN1CC(=O)Nc2cc(C(=O)N(C)[C@H]3CCCC[C@@H]3C)ccc21
",3.1157,0.914852559377,3.278538697436532
"CCCC(=O)Oc1ccccc1C(=O)OC
",2.1787,0.5802347265,1.7357264473763043
"COC(=O)c1cnc(Cl)cc1N
",1.1038,0.534010875747,2.2954761767924534
"COc1ccc(O)c(/C=N\NC(=O)CSc2nnc(C)n2-c2ccccc2)c1
",2.53232,0.360291630517,2.2770100446626635
"CCOc1ccc(C(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",2.6206,0.916778815861,2.2331800220665685
"CC[C@H]1CC[C@](Cc2cccc(OC)n2)(C(=O)[O-])C1
",1.5791,0.815168217207,3.734077792584833
"Cc1cc(NC(=O)[C@H]2COc3ccccc3O2)c2ncccc2c1
",3.32172,0.77258849925,2.627262028755529
"Cc1ccc(-n2cnnn2)cc1NC(=O)CCNC(=O)[C@H]1C[C@@H]1C
",1.07152,0.836812926822,2.9769054023733847
"CCC[NH2+][C@@H](Cc1ccc(F)c(F)c1)CC(C)C
",2.8954,0.7659747203689999,3.729182861118496
"Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)NCC(=O)NC1CC1
",2.40972,0.741393682171,2.550005648141996
"N#C[C@@H](c1ccccc1)N(CCCCl)C(=O)c1ccccc1
",4.0225800000000005,0.7289745164120001,2.69166159294128
"Cc1cc(-c2noc(COc3cccc4c3NC(=O)CO4)n2)ccc1F
",3.09402,0.7642468838600001,2.502515643309815
"CCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H](C)n1cc[nH+]c1C(C)C
",3.0932,0.6838060842489999,3.918524417372765
"CCN(CC)C(=O)Cc1ccc(NC(=O)N2CCC[C@@H](C)[C@H]2CO)cc1
",2.7222,0.814222258266,3.0511646883062684
"COC(C)(C)C[C@H](C)NC(=O)Nc1cc(C)cc2cccnc12
",3.86832,0.851899992577,2.886757129607476
"Nc1nc(-c2ccccc2Cl)nn1C(=O)c1cccs1
",2.9307,0.782669338378,2.356983001869171
"CC(C)N1N=CC2=N[C@H](c3ccc(-c4ccccn4)cc3)N[C@@H]21
",2.8273,0.94198174583,3.904277583756742
"COc1ccc(NC(=O)C(=O)NC[C@@H]2CC=CCC2)cc1C
",2.41462,0.662853975402,2.665037842498176
"Nc1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)ccc1Cl
",3.9826,0.536768528936,2.060657464623503
"Cc1ccn(-c2cnc(Br)cn2)n1
",1.73322,0.766466783997,2.739853471422549
"CCC(CC)NC(=O)[C@@H](C)[NH+]1CCC[C@H](c2nncn2C2CC2)C1
",1.0686,0.7944200950650001,4.724192791982581
"Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+]3CCN(c4ccccc4F)CC3)cc2c1
",2.57172,0.450221985649,3.8757300704925512
"C/[NH+]=C(/NCc1n[nH]c(-c2ccco2)n1)N[C@H]1C[C@](C)(OC)C1(C)C
",0.0139,0.461853102575,4.72726352293134
"CC[C@@H](C[NH2+][C@H]1CCOC1)N1CCc2ccccc2C1
",1.1756,0.884906993212,4.0573345339993665
"CO[C@H](CNC(=O)c1ccc2c(c1)nc(C)n2C)c1ccccc1
",2.99922,0.777003376388,2.587194924683132
"NC(=O)c1cc(-c2cs/c(=N\C[C@@H]3CCCO3)n2/N=C/c2ccccn2)ccc1O
",2.378,0.5927223030659999,3.3844736553816874
"CN(Cc1cccc(F)c1)C(=O)CNC(=O)c1cc2occc2n1C
",2.2988,0.774182009479,2.397096510901916
"Cc1cc(Cl)cnc1NC(=O)c1ccco1
",2.88872,0.865365604241,2.0832900138098687
"C[C@H](Cc1ccsc1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1
",3.09088,0.74311355979,3.0313116963155813
"CCn1nc(C)c(CNC(=O)N2CCC(N3CCO[C@H](C)C3)CC2)c1C
",1.91454,0.892991976487,3.009446153639079
"CNC(=O)[C@@H]1CCCC[NH+]1C1CCSCC1
",0.0654,0.7390631902779999,5.01394512904044
"CCC(CC)([C@@H](C)[NH2+]C)[NH+]1CCCC1
",-0.1944,0.633692386075,5.945678393453601
"C#CC[C@H](OC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccn1
",0.8891,0.341838024516,3.4694301501904827
"COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2C)o1
",4.38902,0.398309021525,2.1758962254303977
"C[C@H]1CN(CC2CCN(c3ncccc3S(N)(=O)=O)CC2)C[C@H](C)O1
",1.0546,0.8662682321200001,3.2385665998544164
"Cc1ncc(C#N)c(C)c1Br
",2.33262,0.660563215775,2.6708491426632768
"CCOC(=O)[C@@H](C)CNC(=O)c1cc(C)cc(Br)c1O
",2.39212,0.8049179413240001,2.6741059490393884
"C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N/N=C/c1ccco1
",2.1922,0.579656405494,2.7973509262485035
"C[NH2+]C1CCC([NH+](C)[C@H]2CCC[C@H](C)[C@H]2C)CC1
",0.8302,0.756298991124,5.8945966627648625
"Cc1csc(Sc2ccc(NC(=O)N[C@H](C)CC[NH+](C)C)cc2)n1
",2.64732,0.7044425914519999,3.5975806510287787
"COc1cccc(C[C@H](N)C(C)(C)[NH+](C)C)c1
",0.4881,0.798068786143,3.5524065758368373
"O=C(N[C@H]1C[C@H]2CCCc3cccc1c32)N1CCC2(C1)OCCO2
",2.7097,0.858262492711,4.1155427693099496
"CC[C@H]1CN(C(=O)Nc2ccccc2S(=O)(=O)C(C)C)C[C@H](C)O1
",2.8999,0.8944865986339999,3.164438091590025
"O=C(/C=C/c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1
",1.7662,0.857882953987,3.1286490677262826
"COc1cc(Cl)ccc1-c1ccc(CC(=O)[O-])cc1
",2.3080000000000003,0.861591937965,2.1689679565869278
"CCOc1ccc(OC(=O)Cn2nc3ccccn3c2=O)cc1
",1.5003,0.532038965477,2.1581866261206866
"O=C1NCC2(CC[NH+](Cc3ccc(C(=O)Nc4nccs4)cc3)CC2)O1
",1.0527,0.758226003159,4.080803613014597
"Cc1ccc(S(N)(=O)=O)cc1NC(=O)C[NH2+]C(C)(C)C
",-0.05718,0.7467899353,2.967578813142918
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)Nc1ccccc1F
",2.31758,0.742952910689,2.485434966436662
"Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)[C@@H](C)c1ccncn1
",4.01512,0.631895689157,3.227454007782357
"COc1ccc(/C=C2/C(=O)NC(=N)N2C)cc1OC
",1.0410700000000002,0.808157005662,2.7285001269564693
"O=C(c1ccc(OCC(F)F)nc1)N1CCC([NH+]2CCCC2)CC1
",1.0088,0.882455909796,3.7117873190401856
"O=C(Nc1ccc2nc(-c3ccccc3Cl)[nH]c2c1)c1ccccc1[N+](=O)[O-]
",5.0438,0.359405114243,2.0812825446626637
"O=C(c1cccc(OCC(F)F)n1)N1CCCC[C@H]1CN1CCOCC1
",2.0524,0.771803469905,3.021575637306096
"CNS(=O)(=O)c1cc(C(=O)NCC(C)(C)c2ccccc2)n(C)c1
",1.6408,0.8389528217829999,2.329862626475226
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H]1CC[NH+]2CCC[C@H]12
",-1.0525,0.648242480453,6.712577548379422
"C[C@H]([NH2+]Cc1cccs1)c1ccncc1
",1.9677,0.8412837924690001,3.7913921337792207
"CCn1c(CNC(=O)CCc2nc(-c3cccnc3)no2)nc2ccccc21
",2.7502,0.529581384401,2.275475274493809
"C[C@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)C(=O)N1CCCC[C@@H]1C
",0.6286,0.797952428401,4.298573840219685
"COc1cc(F)c(NCC(=O)Nc2cc(C)nn2C(C)(C)C)cc1OC
",3.15342,0.811947081926,2.3928903685845397
"Cc1nn(C)c(C)c1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cc(F)cc(F)c1
",0.7955399999999999,0.704772090398,3.889315006834476
"COc1c(C)cnc(CNC(=O)c2cnn(-c3ccncc3)c2C)c1C
",2.52616,0.762554120261,2.4561445579568115
"CCOc1cc(NCc2sccc2CC)ccc1N
",3.9035,0.760582637972,2.3985002255757983
"N#CC1=C(SCC(=O)c2ccc(Cl)cc2)NC(=O)[C@@H](C#N)C12CCCCC2
",4.21116,0.7346070358169999,3.67817036278605
"CC[C@H]1COCCN1C(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1
",2.6605,0.8983925485200002,3.1875306657884845
"COC(=O)c1cc(C[NH+](C)Cn2nc(C(C)(C)C)ccc2=O)oc1C
",0.90122,0.8248135694419999,3.9150698065219487
"C[C@H](NC(=O)N(C)Cc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F
",4.3367,0.8228454749940001,2.7244856481419952
"Cc1ccc(C)c(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c1
",3.0318400000000003,0.837350469018,2.7688211268434184
"O=C(N1CCCC1)N(Cc1cccnc1)c1ccc(F)cc1
",3.4431,0.851879404141,2.0845560494944504
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc(N2CCOCC2)nc2ccccc12
",2.60432,0.7522957668350001,2.7945290771204827
"CC(C)CC(C)(C)C(=O)NCc1ccc2c(c1)OCCCO2
",3.5364,0.88369272997,2.3531109990530865
"Cc1cccc(C)c1OCC(=O)N1CCC[C@@H](C(=O)[O-])C1
",0.67074,0.83161404309,2.8642225534204933
"c1csc(Cn2cccc2CN2CCC[C@@H](c3nnc4n3CCC4)C2)c1
",3.5152,0.6767428982520001,3.142868655057576
"COc1ccc(OC)c(N2C(=O)/C(=C\c3cn(C(C)=O)c4ccccc34)C(=O)N=C2[O-])c1
",1.9917,0.4626569161420001,2.9041128227762307
"N#Cc1cccc(-c2ncnn2CC(=O)c2ccc3ccccc3c2)c1
",3.85288,0.513061434827,2.2923582344029327
"Cc1nc(C)c(CCNC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)s1
",2.63738,0.8564509951829999,3.197693351183037
"CC[C@H]1CC[C@H]([NH+]2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)C1
",1.05252,0.7536778302570001,4.0599549689715495
"O=C1CC[C@@H](C[NH2+]Cc2cncn2C2CC2)N1
",-0.44,0.754225986564,4.2608220860409185
"O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)N1CCN(c2cccc[nH+]2)CC1
",2.2921,0.562175279053,3.2670556760948344
"Cc1ccc(S(C)(=O)=O)cc1NCC(=O)Nc1cc2c(cc1Cl)OCCO2
",2.87372,0.780664170409,2.243103807991867
"Cc1cccc(C(C)C)c1NC(=O)N[C@@H](Cc1ccccc1)C(N)=O
",3.33652,0.740170287166,2.3956104943869714
"COc1ccc([C@H](C)[NH2+][C@H](C)C(=O)Nc2cccc(C)c2C)cc1OC
",2.97224,0.792847331626,3.3964493849476565
"O=C(c1cc(F)cc(F)c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
",1.8003,0.905258938864,3.15134374271156
"NC(=O)[C@H](NC(=O)NCC1CCCCCCC1)c1ccccc1
",2.8727,0.773890882352,2.455244941795291
"CC(C)(C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2
",5.1515,0.357680673712,3.6605826056221114
"COc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1
",2.8946400000000003,0.666676462104,2.0376394055737563
"CC[NH+]1CCN([C@@H](C)CNC(=O)c2ccc(CNC(C)=O)cc2)CC1
",-0.3386,0.65504115978,3.597799362041056
"C[C@@H](Cc1ccccc1)[NH2+]CC1CC[NH2+]CC1
",0.1544,0.746156234982,4.695105345067608
"CCNc1n[nH+]c(-c2cc(OC)cc(OC)c2)c(C)c1C
",2.62854,0.915634884395,3.2722796947027266
"Cc1ccc(F)cc1NC(=O)C(=O)N1CCC[C@H](NC(=O)C(C)C)C1
",1.83582,0.822990667558,2.6433970672769966
"C[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCN(c2ccc(F)cc2)CC1
",0.5434,0.75945762417,3.759582361394644
"CN(C)[C@H](C(=O)N1CCN(c2cccnc2)CC1)c1ccccc1F
",2.1722,0.856536134982,2.6518355638673987
"CCCNC(=O)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
",1.4582,0.825384449672,2.2025410279251982
"CCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
",2.2877400000000003,0.527647929412,3.9076392493267984
"CCc1ncc(S(=O)(=O)NCc2ccc(C(=O)[O-])o2)[nH]1
",-0.5929,0.763464453797,3.0885051660208074
"O=C([O-])[C@H](CO)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
",0.0359,0.803637520357,3.205859392779826
"CC(=O)OC1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1
",1.4542,0.8321947533059999,3.1887753356175073
"C[C@H](Cc1cccs1)N[C@@H]1CCCc2cccnc21
",3.7413,0.890359870279,3.1430440324770164
"CO[C@@H]1CCC[C@H](OC(=O)CCCc2c[nH]c3ccccc23)C1
",3.9914,0.791241971201,2.9569568030449176
"C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C([O-])=NC1=S
",2.6913,0.315750268854,3.529029636490568
"Oc1cccc(N[C@H]2CC[NH2+]C2)c1
",0.1398,0.6203415830879999,4.043425007163002
"C[C@H]1CCCC[NH+]1Cc1ccccc1CNC(=O)Nc1cccnc1
",2.3606,0.783825553732,3.831767072532424
"Cc1ccccc1CNC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O
",2.46592,0.873092785975,2.4489533574268587
"O=C(NCCc1ccccc1Cl)[C@H]1CCCN(c2nc3cccnc3s2)C1
",3.92,0.681223322172,2.712182878911227
"C[C@H](c1ccco1)N(C)C(=O)NCCc1csc(-c2ccccc2)n1
",4.3482,0.685091377507,2.7794927686344617
"O=C(NC(=O)C1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1)Nc1ccccc1
",1.9736,0.633329315121,3.0271035842156433
"CCC[C@H]1C[C@@](O)(C2(C#N)CCCC2)CCO1
",2.78058,0.8159525986789999,4.185886396067781
"CC[C@](C)(NS(=O)(=O)c1ccc(OC)c(F)c1)C(=O)[O-]
",0.0312,0.822295179569,3.0667428308078377
"COc1ccccc1NC(=O)CCNC1=NC=NC2=NC=N[C@H]21
",0.8628,0.856242514787,3.4286949678886
"CN(C(=O)C[C@](C)(C(=O)[O-])c1ccccc1)[C@@H]1CCSC1
",1.0482,0.82674344523,3.69069930999096
"CC(=O)c1cccc(Oc2cc(C)cc(C)c2C)c1
",4.60676,0.714663838058,1.8093205411576532
"Clc1cncc(OCC2CC[NH2+]CC2)n1
",0.4822,0.8358515000869999,3.964462139782937
"Cc1nc(N2CCOCC2)ncc1C(=O)N[C@H](C)c1ccc(Cl)cc1
",2.76602,0.902503981378,2.5821289549833253
"CS(=O)(=O)NCCNC(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1
",1.3374,0.6012943651820001,2.7049743883584494
"O=c1cc(C(F)(F)F)nc(NCCc2cccnc2)[nH]1
",1.8383,0.904401417816,2.5899048063804475
"Cc1occc1C(=O)N(CCC(F)(F)F)C1CCCCC1
",4.31532,0.7954940352050001,2.4913375196364136
"CN(C)C(=O)c1ccc(N[C@H]2CCC[C@@]2(C)CO)nc1
",1.7464,0.886305594069,3.4521371131151666
"FC(F)Oc1ccc(Br)cc1CNC[C@@H]1COc2ccccc2O1
",3.9801,0.768937231127,2.763877012033122
"CC(C)C[C@H](NC(=O)Cc1cn2c(nc1=O)SCC2)C(=O)NC1CC1
",0.701,0.707120990663,3.2365897586010184
"CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccn2)[C@H]1c1ccccc1
",3.6308,0.758323294344,2.848358350029743
"COc1ccc(C[NH2+][C@H]2CCCC[C@H]2C)cc1OC
",2.3459,0.88664051153,3.697578373136357
"COc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1C(=O)[O-]
",0.7253,0.827688210279,3.220302460853356
"O=C(NC1CCCCC1)c1cc(F)c(F)c(F)c1F
",3.3055,0.491807035536,2.116236517489014
"Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c(O)c1C
",4.07204,0.5027602943330001,2.5063216474048087
"CCOc1ccc(Nc2ncnc(N)c2N)cc1
",1.7833,0.76444799723,2.022624475765669
"CN(C)C(=O)c1ccc(NC[C@@H]2CC[C@@H](C(=O)[O-])O2)nn1
",-1.1122,0.7715437043600001,3.7707372410254423
"CCc1noc(CC)c1CC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
",3.3806,0.79306325924,3.1939409208692684
"CCc1cccc2c(C(=O)C(N)=O)c[nH]c12
",1.3983,0.606944270128,2.3060369368867932
"C=CCNC(=O)c1c(NC(=O)[C@]2(C)Sc3ccccc3N(C)C2=O)sc2c1CCCC2
",4.0086,0.508801197837,3.243942583540324
"Clc1ccc(Cl)c(-c2csc(CN3CCOCC3)n2)c1
",3.9491,0.823481332397,2.162198819264116
"[NH3+]C1CCN(CCN2CCn3cc[nH+]c3C2)CC1
",-1.1759,0.775125591554,4.312975948488288
"CCCc1nc(C(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1
",1.5408,0.918586952887,3.481303580440944
"O=C1[C@H]2CCCC[C@@H]2C(=O)N1CC(=O)N1CCC[C@@H]1c1ccccc1
",2.5253,0.793424402316,3.028040070323053
"C[C@H](NC(=O)C(=O)Nc1ccc(-c2nccs2)cc1)c1ccc(Cl)cc1
",4.2794,0.631358100206,2.509242747493205
"Cc1ccc(NC(=O)OC(C)C)cc1[N+](=O)[O-]
",2.86012,0.643162019278,1.949011197225172
"CCOC(=O)C1=C(CNc2ccc(Cl)cc2Cl)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2
",4.0053,0.539680739859,2.9873496066895875
"Cc1ccc(OC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cccnc2)cc1
",2.5150200000000003,0.644552653367,3.0055905043608213
"CC(=O)Oc1ccc(C(=O)c2cc(F)cc(F)c2)cc1
",3.1211,0.484795235937,1.861881949237592
"NC(=O)[C@@H](Cl)c1ccc(C2CC2)cc1
",2.3292,0.764328460684,2.5680694865710105
"COc1cccc(-n2c(O)c(/C=N/CCC[NH+]3CCOCC3)c(=O)[nH]c2=S)c1
",0.33339,0.358801701929,3.8949140831242017
"N#Cc1ccc(OC(=O)c2ccc(=O)n(-c3ccccc3)n2)cc1
",2.32338,0.547231790951,2.057179961180653
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@H]1C(=O)NCc1c(C)noc1C
",-0.73026,0.6854257021719999,5.8461454949496
"Cc1cc(NCC(=O)N(Cc2ccccc2)C(C)C)c(C(N)=O)cc1F
",3.08212,0.7897809193909999,2.2154990452599765
"CC(C)(C)[NH2+]C/C=C/[C@@H]1CCC=CO1
",1.5972,0.687653377506,4.948855845960611
"CC[C@H](c1ccc(F)cc1F)S(=O)(=O)CCO
",1.823,0.8883116360050001,3.2151542681445298
"Cc1ccc(O)c(Cc2cc(C)ccc2O)c1
",3.30544,0.8130258639360001,1.9390161726752524
"Cc1ccc([C@H]2CSCCN2C(=O)COCCc2ccccc2)o1
",3.46382,0.73590099481,2.9379637869972903
"SCCCCCOC1CCOCC1
",2.2821,0.529380124817,2.503723960535142
"O=C(NCCc1cccs1)NCC[S@@](=O)c1ccccc1F
",2.5367,0.812281066107,2.905470384150071
"COc1ncccc1CNC(=O)NNc1ccccc1Cl
",2.5699,0.7405266399600001,2.131675158893706
"C[C@H]1CC[C@H](C)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
",2.9782,0.7834072570880001,3.2006134398073414
"COc1ccc(C(=O)NCC(=O)Nc2ccccc2)nn1
",0.8537,0.863066904522,1.8852159281244771
"O=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(F)cc2F)c1)N1CCOCC1
",4.2131,0.542894387648,2.2312256607827337
"CC[NH+]1CC[C@@H](N(C)CC(=O)Nc2ccccc2C(=O)NC(C)C)[C@H](C)C1
",1.0083,0.675737985581,4.118359338603973
"COc1ccc(C[NH+]2CCSCC2)cc1O
",0.5325,0.8246041570899999,3.8914411174888
"Cn1ncnc1/N=C(\[O-])N1CCCC[C@H]1CN1CCCC1=O
",-0.3602,0.582187991646,3.838901153380841
"CCNC(=O)c1cccc(C[NH2+]Cc2ccc(-c3ccccc3)cc2)c1
",3.3669,0.664611634088,2.548293457074996
"Cc1cccc(/C=C2\C(=O)ON=C2CCl)n1
",1.92502,0.450540376731,3.116388475348332
"Cc1ccc([C@@](C)(O)CNC(=O)N[C@H]2c3cccc(F)c3CC[C@@H]2C)o1
",3.55742,0.761694873866,3.904651015917763
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)[C@@H]1CCC[C@H](CC[NH3+])C1
",-0.2972,0.7639003775480001,5.5896822748095225
"COc1cc(F)cc(CNC(=O)c2c(F)cc(F)cc2F)c1
",3.1816,0.867792842135,2.0551041264175267
"CCO[C@@H](C)C(=O)O[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.3541,0.7464822742389999,3.0805101379560966
"C[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)c2ccccc21
",2.87068,0.849608032277,2.6873388686657393
"CCN1CCN(CC(=O)N(CCc2ccccc2)c2ccccc2)C(=O)C1=O
",1.953,0.695019061296,2.2303450446626627
"O=c1cc(-c2ccccc2)cc(-c2ccccc2)o1
",3.9738,0.662623690727,1.7975170753926475
"CNC(=S)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O
",3.0432,0.6713911125740001,2.2233997597339314
"Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccco2)SC1=S
",4.20812,0.571605499596,2.236443210877382
"CCO[C@H](C)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",1.0253,0.767379022814,2.7360034816954113
"C[C@@H](CNC(=O)c1ccn(-c2ccc(F)cc2)n1)Cn1cccn1
",2.274,0.7567448799779999,2.777349921732119
"O=C(c1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1
",4.1679,0.649777185826,1.9350061360712691
"CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])o2)c1
",3.5782,0.269915506512,2.197225460923617
"Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
",2.86602,0.504043971815,1.9472526546513471
"C1=CC[C@H](NC2=[NH+]CCC2)CC1
",-0.0424,0.539305937301,4.884086940019504
"CC1(C)CCC[C@H]1NC(=O)C(=O)Nc1nnc(C(F)(F)F)s1
",2.1903,0.813503208468,3.3292884880800404
"COc1ccc(Cl)cc1Nc1ncnc2sc(C(=O)[O-])c(C)c12
",2.7688200000000003,0.775238105346,2.6351313595122967
"CC(C)CCNC(=O)[C@@H]1CSCN1C(=O)C[C@H](O)c1ccccc1
",2.1739,0.7932463198690001,3.1105083874480126
"CCC[C@H]1CCCN(c2cccc(F)c2C[NH3+])CC1
",2.9742,0.882460923717,3.070282783674645
"Cc1cccc(C[NH+]2CCC[C@H](C=O)C2)n1
",0.38382,0.762380282932,4.725653155796293
"CC(C)C(=O)Nc1cccc(C(=O)N2CCC[C@@H](C(=O)NCC3CCCCC3)C2)c1
",3.8298,0.720758867271,2.56371520320506
"C[C@H]([NH2+]C[C@H]1CN2CCC[C@@H]2CO1)c1ccccc1F
",1.3133,0.910410042671,4.191027507521931
"Cn1cc(C[NH+]2CCC[C@H](CCO)C2)c(=O)n(C)c1=O
",-1.7387,0.7311669410349999,4.602956413814466
"CCCN(CCC)S(=O)(=O)c1nc2nc(C)c(C)c(C)n2n1
",1.86026,0.8148499499230001,2.750299367617004
"C[NH2+][C@@H](C)[C@@H](C)c1cc(C)ccc1[N+](=O)[O-]
",1.5884200000000002,0.627648886517,3.927432850015117
"CCc1ccc(N2C(=O)N=C([O-])/C(=C/c3cccn3CCOc3ccccc3C)C2=O)cc1
",3.74692,0.50656124664,2.9363233694570408
"O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)Nc1nccs1
",2.4884,0.585350185507,3.1178471437603013
"CN(Cc1ccc(F)cc1)C(=O)CS(=O)(=O)Cc1ccccc1Cl
",3.0525,0.7769240670209999,2.07919014664736
"COCCCc1nnc([C@@H](C)Cl)s1
",2.4169,0.564877977536,3.1053005132358766
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)[O-])c1
",1.19,0.862486401997,2.9071621153696725
"C[NH2+][C@@H](C1CC1)C1(N2CCOCC2)CCCC1
",0.6032,0.792973465971,4.237738569557404
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCCCCCC2)cc1
",3.27872,0.839810846746,2.4936984167153966
"COc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1O
",1.7033,0.8431269637819999,2.3833167637801638
"C[C@@H](C(=O)NCCCSc1ccc(F)cc1)n1cncn1
",2.2768,0.630770557544,2.7169013067361423
"CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C/c2c(Cl)nc3ccccn23)c1
",2.8899,0.657196257399,2.447269961838021
"CC[C@@H]1CCCC[C@H]1NC(=O)Nc1nnc(C(F)(F)F)s1
",3.6472,0.868927657121,3.251948116357008
"CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2OC2CCCC2)CC1
",2.2958,0.822999323522,2.1488625455967174
"CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2)C(C(=O)NCc2ccccc2)=C(C)N1
",4.5542,0.471760713079,2.1547724582000978
"Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnn1-c1ccncc1
",3.72662,0.7460709484810001,2.166075221813502
"C=CC[C@H](C)[C@@H](C)[NH2+]CC1(OC)CCOCC1
",1.3461,0.691431381462,4.726650512270727
"COC(=O)[C@@H]1CN(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1C(=O)OC
",2.3365,0.597303662445,3.264685949830585
"C=CCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O
",4.18322,0.385624106781,1.9457908219248825
"COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C)cc(C)cc2C)CC1=O
",4.26546,0.8186269361049999,2.5513373487656974
"CC[C@@H](C[NH3+])[C@@]1(O)CCCC(C)(C)C1
",1.5858,0.720178479356,4.6108846514786155
"Cc1nnc(S(=O)(=O)CCC2C[C@@H](C)C[C@H](C)C2)n1CC(N)=O
",1.30792,0.847696000557,3.6775520809975837
"CC[NH+](CC)C(CC)(CC)[C@@H](O)C1CCCC1
",2.021,0.704749544268,4.396317144398711
"CCn1nc(C)c(CNc2cccc(Cl)c2OC)c1C
",3.79394,0.883797324431,2.2305798513354933
"CCc1nn2c(c1-c1ccc(OC)c(OC)c1)NC(=O)[C@@H]2CC(=O)Nc1cccc(Cl)c1Cl
",4.9585,0.468821012389,3.2125275611335318
"C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(F)(F)F
",3.8671,0.59421056216,2.3134481886054026
"C[C@@H]1CCC[C@]2(C1)C(=O)NC(=O)N2C[C@@H]1CN(C)CCO1
",0.8177,0.7785021786030001,4.3019937719125405
"CCCCn1nnnc1Cn1nnc(-c2cccc(Cl)c2)n1
",1.8284,0.6934237305259999,2.4413368187252193
"CCOc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)c(C)nn1CC(C)C
",1.27122,0.8094812210850001,3.0186583794941915
"COc1ccccc1CNC[C@H](c1ccc(C)o1)N1CCOCC1
",2.75972,0.841070068634,2.6619367540302576
"COCCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1
",2.85982,0.429048248286,2.1589649718221864
"CC1(C)CC(=O)C/C(=N/NC(N)=S)C1
",0.9548,0.509911933685,3.0852710222825745
"Cc1nn(C)c2ncc(NC(=O)NCc3ccccc3Cn3cccn3)cc12
",2.84322,0.557251750027,2.4160263480814663
"O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)C1CCOCC1
",2.3373,0.932849314552,2.5676639281061155
"N#Cc1ccc(NC(=O)c2csc(-c3ccc4c(c3)OCO4)n2)cc1Cl
",4.31618,0.6975957502060001,2.2843630279251994
"CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(=O)N2c3ccccc3C[C@H]2C)CC1
",2.5341,0.7284034924639999,3.75338274686402
"O=C([O-])/C=C/c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
",3.7396,0.6079027958309999,2.526632775431894
"O=C(COc1ccc(Cl)cc1)Nc1cc(F)ccc1F
",3.6357,0.911134696201,1.5933550811057238
"CC(C)c1nnc2n1CCN(C(=O)[C@@H]1Oc3ccccc3O[C@@H]1C)C2
",1.9722,0.839028848762,3.3882438293854484
"O=C(CNc1cccc(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
",3.7626,0.864155354562,2.697009948044624
"Cn1c(=O)c2c(ncn2CC(=O)Cl)n(C)c1=O
",-0.8009,0.6896540917910001,2.6190450433790176
"CC[C@@H](C)[C@]1(CCl)CCOC1
",2.678,0.598837330466,4.1133605351398375
"COc1ccc(-n2nc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3ccccc3c2=O)cc1
",3.5124,0.66972078665,2.8669031691443223
"COCc1cccc(NC(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)c1
",4.04132,0.7552574999609999,2.4584114065368663
"CC(C)N(C(=O)C[NH+]1CCC[C@@H]1c1cccc(Nc2cnccn2)n1)C1CCCCC1
",2.9047,0.710261985081,4.340346979368084
"COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)NCc2ccccc2Cl)cc1OC
",3.2778,0.75442788495,2.926833529101682
"O=C(Cn1ncc(Cl)c(Cl)c1=O)N[C@@H](c1ccc(F)cc1)c1cccs1
",3.6565,0.677467984947,2.7785169650194788
"C[C@]12CCC(=O)N1[C@H](C(=O)Nc1c(F)cccc1F)CS2
",2.3573,0.912662545503,3.2207441375771664
"Cc1cnc([C@@H](NC(=O)N2[C@@H](C)CCC[C@H]2C)C2CC2)s1
",3.87512,0.891189462702,3.755681857761603
"Nc1cc(Br)ccc1C(=O)N1CCC[C@@H](c2ccn[nH]2)C1
",2.7742,0.8142582947,2.927378999043837
"C[NH+](C)[C@@H]1[C@H]2OCC[C@@H]2[C@H]1[NH3+]
",-2.4713,0.461082588704,6.405280342300949
"[NH3+]Cc1ncnn1C[C@@H]1C[C@H]2CC[C@@H]1C2
",0.4562,0.7986086424719999,5.073280228716013
"Cc1ccsc1[C@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1
",0.71382,0.84080401098,4.657888644753709
"C[NH+](C)[C@@H](CNC(=O)NNc1cccc(C#N)c1)c1ccccc1
",1.07018,0.608176538172,3.506575467669558
"C=CCCCOCC(=O)c1coc2ccccc12
",3.5983,0.413529822429,2.3662163135658787
"C=CCCCN(C)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
",3.9958,0.5752951253140001,2.6584631207320992
"C[C@@](O)(CNC(=O)c1ccc(F)cc1Cl)C1CC1
",2.3699,0.8839176203550001,2.6345031122958904
"C[C@@H](NC(=O)CCC1CCCCC1)c1ccc(S(N)(=O)=O)cc1
",2.8717,0.829113434317,2.413580343893191
"CC(C)n1cc([C@@H](C)[NH2+]Cc2ccnc(O[C@H]3CCOC3)c2)cn1
",1.8513,0.846327672905,4.2966843071804535
"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3csc(-c4cccs4)n3)CC2)c(C)c1
",4.51396,0.528228343343,2.482723280857474
"CC(C)[C@@H](NC(=O)c1cccc(OCC(F)F)n1)c1ccccn1
",3.2476,0.8299511914129999,3.015955392705015
"O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(F)cc1
",-0.8405,0.4420985246500001,2.4597382455242265
"COC(=O)CC[C@H]1Sc2ccccc2NC1=S
",2.8534,0.668240807125,3.1332561912214536
"CN1CCO[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)C1
",0.7558,0.879645167553,2.7958435672170694
"Cc1cc(Br)cc2cn(C)nc12
",2.64422,0.671055937713,2.491010092876369
"CC[NH2+][C@H](CSc1ccncc1)c1ccccc1OC
",2.5069,0.795050448432,3.5048708557007164
"CCCn1cc(N)cc1C(=O)N(C)CC(C)(C)O
",1.3232,0.8403744676809999,2.7400164079886413
"CCOc1ccc(NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1F
",1.4115,0.778147909545,3.7244816644782937
"CCC[C@]1(C)NC(=O)N(Cc2noc(-c3ccccc3)n2)C1=O
",2.3472,0.8566751097849999,2.8237536131239622
"Cn1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",1.0937,0.688095531205,2.1995582565869487
"CSC[C@H](CCO)NC(=O)NCc1sccc1C
",1.96972,0.722581127939,3.1411975738343507
"Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)c(C)c1
",2.4773400000000003,0.454475010762,2.5103906362328168
"Cc1cc(C)n(CCN2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)n1
",1.45914,0.605813587804,2.427348379033784
"CN(C[C@H](O)CN1CCOCC1)C(=O)NC[C@H]1CC=CCC1
",0.6772,0.7206464690800001,3.3678758637216744
"CC[C@H](C#N)OC(=O)COc1nn(C)c2nc(C)cc(C)c12
",1.80932,0.787811998555,3.282609505029193
"O=C(Nc1cc(Br)ccc1-n1cccn1)c1ccc(F)cc1F
",4.1653,0.7151233131270001,2.0982013114353717
"CC1=NC(=O)[C@H](CCC(=O)Nc2ccc(F)c(F)c2)C(C)=N1
",2.7192,0.924282083498,3.153027966567654
"N#Cc1ccccc1OCCCS
",2.25698,0.588708204531,2.1611141782832544
"NC(=O)c1cc([N+](=O)[O-])ccc1Cl
",1.3471,0.583793548318,1.7856754966151591
"CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1
",1.1691,0.741732173495,2.9410843137802734
"C/C=C(/C)C(=O)NCCC(=O)Nc1ccccc1
",2.0976,0.7847585299050001,1.91078127214576
"CCO[C@H](C)c1nc(CN2CCN(Cc3cnc4cnccn34)CC2)cs1
",2.6011,0.6203836254039999,3.280646364792433
"COc1ccc(C[NH2+]C[C@H]2CCCN(S(C)(=O)=O)C2)cn1
",-0.1748,0.816094189146,3.707805100738751
"CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
",2.7187,0.810052072112,1.7951856843371772
"[NH3+][C@]1(CO)CCC[C@@H](Sc2cccc(Br)c2)C1
",2.4568,0.899082037232,4.147734472990857
"O=C(c1coc(Br)c1)N1CCC[C@H]1C1CCCCC1
",4.227,0.782300869579,2.928136629828492
"Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(C)cc2C)cc1
",3.00026,0.90945454101,1.848571964829178
"CCOCCCC(=O)N1CC[C@@H](C(N)=O)c2ccccc21
",1.8089,0.817715857789,2.770645778704853
"Cc1cccc(C2=CCN(CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)c1
",0.64072,0.783221525742,3.94606939239774
"CC(C)[C@@H](C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccccc1
",3.6273,0.593402551189,2.8984104783270603
"Cc1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1Cl
",4.0914199999999985,0.744558941171,2.2275264257757765
"Cc1cc(C)c(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)nc2)c(C)c1
",2.31506,0.8872229388160001,3.254931070074829
"CC(C)(C)CC(C)(C)NC(=O)c1ccc(-n2cncn2)nc1
",2.6069,0.939135139512,2.4732025879559885
"CCn1nc(C)c(C[NH+]2C[C@H](O)C[C@@H]2C2CCCCC2)c1C
",1.61824,0.8951997573520001,4.569010392325723
"COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
",2.5171,0.506753516922,2.4942678817566346
"C[C@H](NC(=O)CCOc1cccc(C=O)c1)c1ccc(Cl)s1
",3.8603,0.755512516648,2.6588696042847784
"CC(C)C(=O)N[C@H]1CCCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)C1
",2.5267,0.853766127577,2.8970489468885714
"COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)cs2)cc1
",4.36072,0.575762502315,3.3090951922205987
"C[C@@H]1CCCC[NH+]1CC(=O)NC(c1ccccc1)c1ccccc1
",2.3495,0.8708784197480001,3.6816523434919683
"O=C(NC1CCN(C(=O)c2c[nH]c3cccc(F)c23)CC1)c1ccccc1
",3.3416,0.7338679184639999,2.113415902666425
"C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Br)c2)nnc1-c1ccoc1C
",4.91432,0.393862106816,2.8760976562391605
"Cc1ccc2c(C)c(CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c(=O)oc2c1
",3.1507400000000003,0.468279758359,2.3688494141855454
"CCc1nn(CC)c(C[C@H]([NH2+]C)[C@@H]2CN(C)CCO2)c1Br
",0.6628,0.8256378855859999,4.402907267550642
"COC(=O)CCNC(=O)Cc1ccc2ccccc2c1
",2.0616,0.850654892094,1.7238906941768626
"CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N(C)C
",1.8979,0.630563373329,2.3709362159913354
"Cc1cccc2c(N3CCN(CCS(C)(=O)=O)CC3)c(C#N)cnc12
",1.5815,0.833214522638,2.465362005407412
"COc1ccc(C)cc1NC(=O)CN1CCC(=O)Nc2cc(F)ccc21
",2.9300200000000003,0.8748304574619999,2.18340757165544
"O=S(=O)(NCC[NH2+]C1CCCCCCC1)c1cccnc1
",1.0362,0.781229763381,3.178696836068992
"CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1cc(C)ccc1C
",4.13214,0.728801967833,2.7268080582451297
"CCn1/c(=N/C(=O)CCCN2CCOC2=O)[nH]c2cc(Br)ccc21
",2.4115,0.8447791408230001,3.0783966048949964
"CCC[C@H]1C[C@H]1NC(=O)C[C@@H](C)c1cccc(OC)c1
",3.4936,0.808415055978,3.1491969372301547
"CCCn1nnc2cc(C(=O)N[C@@H](C)C(=O)Nc3cccc(Br)c3)ccc21
",3.3608,0.616037273349,2.592850895105558
"COc1ccc([C@H]2C(N)=NC(=O)N2CC(C)C)cc1Br
",2.9476,0.907821757189,3.1732624560543865
"Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)[nH]1
",3.02382,0.562910751567,2.2387805000439
"Cc1ccc[nH+]c1N1CCO[C@H](/C(N)=N/O)C1
",-0.23928,0.332462723173,4.5700513835291465
"COCC[NH+](C)[C@H]1CCc2ccccc21
",0.835,0.78257796047,4.194108881152788
"CC[NH2+][C@H](Cc1nc(C)c(C)s1)c1cccc(OCC)c1
",3.0257400000000003,0.84442856707,3.620027525771346
"CC(C)(C1=NC(=O)C2(CCCC2)C([O-])=N1)N1CC[NH2+]CC1
",-1.0981,0.737863778177,5.1200142272055045
"CC(C)(C)OC(=O)NC[C@@H]1CC[NH+](Cc2cccnc2)C1
",1.0111,0.88290585326,4.187085827097465
"COc1ccc(Br)c(C(=O)N2CC(c3nc(-c4ccccn4)no3)C2)c1
",3.1423,0.642659121098,2.348458595492767
"COCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
",0.4441,0.8183857348929999,2.1110125879559867
"CCCCNC(=O)Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1
",3.7748,0.632872495907,2.235680082330489
"CCNc1ncc(C(=O)N2CCn3cccc3[C@@H]2c2ccccn2)cn1
",2.3503,0.7839592177920001,3.112064746617837
"CCC(CC)n1ccc(C[C@]2(O)CCSC2)n1
",2.6547,0.8743921945659999,3.691706191221453
"CCNC(=O)C1(c2cc(-c3cccs3)on2)CC1
",2.5708,0.918885214201,2.8021086386615988
"CC(C)(C)c1ncc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cn1
",1.8878,0.850707225687,3.1376779902031995
"CCn1ccnc(Nc2ccc(N3CCOCC3)c(F)c2)c1=O
",1.9825,0.938939463022,2.316215297449359
"CCOC[C@@H]1CC[NH+](Cc2ccc(C)o2)C1
",1.02932,0.819621884111,4.685174226030407
"COc1ccc2c(CC(=O)NCCN3c4ccccc4C[C@@H]3C)cc(=O)oc2c1
",2.9115,0.647804017614,2.785481801523068
"C[C@H]1CC[C@H](C[NH3+])CN1Cc1c[nH+]cn1C1CC1
",0.4795,0.847018325749,5.049765217594706
"CC(C)CNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCOC2)cc1
",1.2736,0.791921444113,2.555644045816269
"Cc1c([C@@H](C)NCCc2nnc(-c3ccccc3)o2)cccc1[N+](=O)[O-]
",3.84652,0.496446915136,2.7614897329401917
"COCc1nc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cs1
",1.6776,0.908617070332,3.0832376654286247
"CCC1=NO[C@@H](CNC(=O)c2cc(C)nc(C)n2)C1
",1.37814,0.8984094869779999,3.191738661758825
"CC[C@@H](C)c1ccccc1OCC(=O)N(C)c1cccnc1N(C)C
",3.7029,0.748735381196,2.859414507764898
"CCOC(=O)N1CCN(S(=O)(=O)c2cc(OC)c(Br)cc2C)CC1
",2.22892,0.7474603010009999,2.168516590972267
"COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(OC)cc2F)C3)c1
",4.9131,0.539117621484,2.2700136431011018
"NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1
",1.2236,0.904596817698,2.650223820544186
"Cc1ccc(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)C[C@H]2C)cc1
",2.96302,0.663356867045,2.7411349317118483
"C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(S(N)(=O)=O)cc1
",1.3696,0.771371715682,2.413271901042359
"CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccccc1F)C1CC1
",4.1063,0.764761420711,2.695490779119128
"Cc1ccccc1[C@@H](C)NC(=O)N(C)C1CC[NH+](CCc2ccccn2)CC1
",2.38242,0.8076551100530001,3.783364269428176
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)[C@@H]1CCCS1
",0.2635,0.785992367676,5.343835196682245
"CCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)C12CCC2
",3.7544,0.789076937357,4.382736999794213
"COc1cccc([C@H](CO)Nc2cc(C)ccc2[N+](=O)[O-])c1
",3.0573200000000003,0.625199095294,2.5269263020027104
"CN[C@]1(C#N)CCC[C@H](n2cnc(C#N)n2)C1
",0.74666,0.822702124279,4.193966203760088
"CC(=O)Nc1ccc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cc1
",3.1434,0.643484812127,2.0586138941001213
"Cc1nn(C)c(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",1.79974,0.8967344880149999,2.813146846522562
"Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2c1
",4.57914,0.439155347776,2.333279300419374
"CCOc1cccc(/C=N/NC(=O)c2c[nH]c3ccccc23)c1O
",3.0361,0.492514782939,2.2028013658629284
"Cc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccccc4F)cnc32)cc1
",2.0634200000000003,0.589202822416,2.2007073523549714
"COc1ccc(-c2cnn3c(C)c(C(=O)NCc4ccc(C(F)(F)F)cc4)cnc23)cc1
",4.66212,0.468417422003,2.2960063577805516
"CC(=O)c1cc(F)c(C)cc1OCCC[NH+](C)C
",1.25012,0.618836212857,3.2434558106072995
"Cc1ccc(-c2noc(CCC(=O)N[C@H]3CCOc4ccccc43)n2)cc1
",3.61762,0.729939696873,2.6147234826113235
"O=C([O-])c1ccccc1[C@H](O)c1ccc(F)c(F)c1
",1.41,0.919852740357,2.8852534937338166
"C[C@@H]1Oc2ccc(NC(=O)N3CCCC3(C)C)cc2NC1=O
",2.8123,0.832325113733,3.031505116630705
"Cc1ccc(C)c(CCNC(=O)[C@H]2CCC(=O)N(CCc3ccccn3)C2)c1
",2.8384400000000003,0.798979934737,2.707296577120484
"CN(CC(C)(C)C)C(=O)Cc1ccc(Br)s1
",3.5576,0.815876020497,2.498948475348332
"CCN(C(=O)c1ccc2ccccc2n1)[C@@H](C)c1cc2ccccc2o1
",5.2043,0.491617382925,2.698642714229173
"O=C(c1cc(F)c(F)c(F)c1F)N(Cc1cccs1)C[C@H]1CCCO1
",4.1259,0.431130766759,2.9538839774256718
"C[C@H]1C[C@@H](OC(=O)Nc2ccc(C[NH3+])cc2)CC(C)(C)C1
",3.1918,0.884610436934,3.5505499731209342
"Cc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2cc(-c3ccccn3)[nH]n2)CC1
",3.41012,0.679461928182,2.3410073064412327
"CC(C)COc1ccccc1NC(=O)N(CCO)C1CCCC1
",3.4902,0.7902202268440001,2.148396814393953
"CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCC[NH+]2C(C)C)CC1
",-1.5311,0.688489130319,4.104131464371089
"O=C(C[C@H](O)c1ccc(Cl)cc1)NCCc1nc2c(s1)CCCC2
",3.4577,0.8070394282310001,2.823744570561552
"O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1nnc(-c2ccccc2)o1
",4.5393,0.4456169740600001,2.3176437908446736
"CCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)nnn3CC)o1
",2.1509,0.6915744723389999,2.2548560032405653
"C[C@H]1CCN(C(=O)COc2cc(F)ccc2F)C[C@@H]1O
",1.5729,0.925196395351,2.924422427800481
"Nc1cccc(Cl)c1OCC1CCCCC1
",3.8813,0.78647621329,2.077883926853348
"COc1ccc(C[NH+]2CCC[C@H]([C@@H](C)O)C2)c(Cl)c1
",1.5243,0.887460208366,4.463128815406776
"CCc1ccc(C(=O)[C@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)o1
",4.32726,0.614082680819,3.0840032778435624
"CC[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12)c1ccccc1
",5.8313,0.450037412802,2.5215844759570665
"O=S(=O)(NCC[NH2+][C@@H]1CCc2ccccc21)c1cccs1
",1.2773,0.795811244068,3.6404463130413145
"Cc1c(C(=O)NCCn2c(C)cc3ccccc32)cccc1[N+](=O)[O-]
",3.59634,0.556399296723,2.1135549724403777
"COc1ccc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(OC)c1OC
",3.88384,0.460945616849,2.314285571199729
"O=C(Cc1ccc(F)cc1)N1CCC1
",1.6005,0.7043977457989999,1.5030853194199487
"Cc1cc(-c2ccc(/C=C3/C(=O)N(C)C(=O)N=C3[O-])o2)ccc1Br
",2.75172,0.736835832726,3.05587056622778
"CC(=O)c1cccc(NC(=O)C[NH+]2CCCC[C@H]2C2OCCO2)c1
",0.638,0.7902682297570001,4.13459400617711
"CCOCCN(C)C(=O)C(=O)Nc1c(C)c(C)nn1-c1ccc(C#N)cc1
",1.79422,0.622414942573,2.6446132799253395
"CCOC(=O)[C@@]1(CC)C[C@H](CSC2[NH+]=c3ccccc3=[NH+]2)OC1=O
",-2.6076,0.457743092216,5.071058613692356
"Cc1cccc(C)c1OCC(=O)Nc1ccc([N+](=O)[O-])cc1O
",2.93474,0.496950664256,2.0238166960507566
"O[C@H]1C[C@H](C2CCCCC2)[NH+](Cc2cc[nH]c2)C1
",1.1131,0.7474565548350001,4.924910101938035
"O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)cc1
",5.2639999999999985,0.51880883038,1.9040685175254293
"C[C@@H]([NH2+][C@H]1CCc2ccccc21)C(=O)Nc1ccc(Cl)cc1Cl
",3.5713,0.848880141221,3.5805978416389284
"O=C(CCc1nnc(-c2ccsc2)o1)N1CC=C(c2ccccc2Cl)CC1
",4.7,0.595871698764,2.573555367875024
"N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccccc1Cl
",3.9705,0.33108789312,1.9953810317150928
"CCCCS(=O)(=O)[N-]c1ccc(Br)c2cccnc12
",4.1324,0.789304935576,3.359089291855432
"CCc1ccc([C@H](NC(=O)NC[C@@H](C)N2CCOCC2)C(C)(C)C)o1
",2.9491,0.8191865260860001,3.4159856825108905
"Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1[N+](=O)[O-]
",3.44072,0.617411054872,2.740512625388437
"Cc1ccc(-n2nc(C)c3c4c(cnc32)C(=O)N(c2ccccc2F)C4=O)cc1C
",4.28546,0.451731745026,2.450508648122806
"COc1ccc([C@H](C)N(C)C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)cc1
",5.2304,0.652332016614,3.0085515491732884
"Cc1ccc(NC(=O)N[C@@H](C)[C@@H](C)CO)c(OC[C@@H]2CCCO2)c1
",2.69122,0.712030701784,3.274142964198425
"CCc1ccc(Cn2ccc([C@H](C)[NH2+]C)c2)s1
",2.4145,0.8404255695049999,4.028332152759915
"CC(=O)Nc1ccccc1Cc1ccccc1
",3.2358,0.83979010817,1.4651544939284662
"CCOC(=O)c1sc(NC(=O)[C@@H](C)n2c(C)cc(C)nc2=O)nc1C
",2.00146,0.818261598843,2.8859471888411217
"Cc1ccc(O)c(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
",3.45882,0.32478343485100003,2.3206743883584497
"Cc1ccncc1NC(=O)N1CCC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C1
",3.54712,0.8407889580779999,3.1032756037992284
"COCCOc1ccc(Nc2nnc(C)c(C)c2C#N)cc1Cl
",3.38732,0.800659513329,2.366345061435373
"CC[C@@H](C)C[NH+]1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1
",2.7861,0.842723913568,4.120672762630743
"COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2O)cc1
",2.8427,0.844551416134,1.8460022729738361
"COc1cc(C)ccc1-c1c(-c2ccccc2)ncn1Cc1c(C)noc1C
",5.18726,0.464857898617,2.3447471600472767
"O=C(c1ccccc1)N1N=C(c2ccccc2[N-]S(=O)(=O)c2ccccc2)C[C@H]1c1ccco1
",5.6652,0.354956199032,3.4419219255801377
"Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=[NH+]\c2ccccc2)nc1
",2.40712,0.515317642153,3.0874981429532617
"CC(C)CN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
",4.5527,0.474759523709,2.4512735833639585
"CCc1ccc(O[C@H](C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2[O-])cc1
",2.7579,0.545142742026,3.220742373806193
"Cc1ccsc1[C@H](O)[C@@H]1CCOC2(CCSCC2)C1
",3.78232,0.873785203126,4.4871775279718005
"N#C/C(C(=O)N1CCCC1)=C(/[O-])CCc1ccc2c(c1)OCCCO2
",1.54088,0.475395814145,2.8826108515612585
"Cc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c(C)c1
",3.24198,0.773186564934,2.338010102644164
"CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)[O-])C3)ccc21
",0.8118,0.841174897164,3.0656433246624233
"CC1CC[NH+](c2ccc(NC(=O)N[C@H]3[C@@H](CO)[C@H]4CC[C@@H]3C4)cc2)CC1
",2.1614,0.6686473799629999,5.401094309694604
"Cc1[nH]c(CN[C@@H]2CCC[C@@H]3C2=CNN3c2ccc(C(C)(C)C)cc2)c[nH+]1
",3.3541199999999995,0.763115619094,4.440638308532778
"c1nc(N2CCN(Cc3cnc(C4CC4)s3)CC2)c2sccc2n1
",3.3474,0.7031562802079999,2.6596013847050766
"CCc1c(C[NH2+]C2CC2)cnn1-c1cccc(Cl)c1
",2.3139,0.894858384774,3.31091304608862
"O=C(CC[NH+]1CCC[C@@H]1c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
",2.2844,0.861025959898,3.7167305952876366
"COC(=O)c1cc(CN2CC[NH2+][C@@H](C)C2)c[nH]1
",-0.4312,0.7290455552439999,4.145427345067606
"N#CCC(=O)N1CC[C@@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1
",3.70618,0.64734159525,3.35131762629283
"Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1
",3.35192,0.600612503296,2.3355086994428707
"O=C(CSc1ccccc1)c1cc(Br)cc(Br)c1O
",4.8922,0.559487482804,2.1115038056435296
"CCn1nc(C)c(Cl)c1C[C@H](C[NH3+])c1ccccc1Br
",3.19552,0.864308021287,3.495850194982124
"Cc1nc(SCC(=O)c2ccc3c(c2)CCC3)sc1CC(N)=O
",2.94302,0.638693389757,2.460608412027089
"COc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2c(C)c(-c3ccc(F)cc3)nn21
",3.52822,0.677236125325,2.9703527954424604
"O=C(NCC[NH+]1CCCCC1)N1CCC(OCc2ccccc2)CC1
",1.446,0.8271660711409999,3.242447078172484
"Cc1nc(C)c(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
",3.96082,0.497587304414,2.4693022610035933
"CN(C)c1nc(-c2cccnc2)nc2c1CCN(C(=O)C1CCCC1)C2
",2.6795,0.8472266192710001,2.507311951002123
"CCOCCN(C)C(=O)c1ccc(-n2cccn2)cc1
",1.9808,0.760120765088,2.089540896606012
"Cc1cc(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)n2ncnc2n1
",1.46122,0.780944629036,3.5524307202328917
"CCOC(=O)c1ccc(S(=O)(=O)NCc2cccc(Cl)c2)cc1
",2.9952,0.801849996241,1.732913811435374
"CCc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",1.1713,0.421817500497,5.19093865158813
"C=CCNC(=O)NC(=O)[C@H](C)N[C@@H](C)c1cccc(C(F)(F)F)c1
",2.7563,0.692000272913,3.06527257014032
"Cc1[nH]ncc1CCCNc1ccc(Br)cc1[N+](=O)[O-]
",3.43352,0.469755118176,2.366289421765064
"C[C@H]1CCN(C(=O)c2ccnc(-n3cncn3)c2)[C@H](c2ccco2)C1
",2.8687,0.728680923014,3.3659957342816345
"Cc1nsc(Nc2ccc(F)c(F)c2)c1C#N
",3.345,0.873530381334,2.5432888404330285
"C[C@@H]1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)CCCO1
",2.1991,0.799592632204,3.1282279322448634
"CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)N[C@@H]1CCOc2c(Cl)cccc21
",3.6975,0.828144120708,3.610719098844557
"Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1
",3.5351,0.581998470675,2.187834188359595
"C[C@H](CC(=O)[O-])CC(=O)NC(=O)N(C)C[C@@H]1CCC[NH+]1C
",-2.0023,0.6297292757840001,5.165485476556602
"COc1ccc([C@H]2CCC[NH+]2CC(=O)Nc2ccc(F)c(F)c2)cc1
",2.3319,0.87292345581,3.804874598616218
"CC1CCN(C(=O)c2n[nH]c3c2CN(C(=O)Cc2cccs2)CC3)CC1
",2.4707,0.899188598304,2.575374104848276
"CSCC(=O)NNC(=O)NCc1ccc(Br)c(F)c1
",1.7816,0.730621756884,2.289387996778954
"COc1cc(Cl)c(C)cc1NC(=O)CSc1nnnn1-c1ccc(Br)cc1
",4.12602,0.527099806636,2.1849709011092777
"CC(C)c1nc(CC(=O)OCc2nc(-c3ccccc3)no2)cs1
",3.6024,0.6203559252549999,2.27424551302012
"CS(=O)(=O)[N-]c1ccccc1NC(=O)c1cccc(Cl)c1Cl
",4.2105,0.854035039921,2.856039511032911
"CS[C@H]1CC[C@@H](NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)C1
",3.6279,0.874514137623,3.179498354003197
"C=CCOc1ccc(C(=O)Nc2cc(C)on2)cc1OC
",2.80872,0.821963141346,2.0633380141740223
"CC(C)[NH+](CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)C1CC1
",2.0154,0.7951605740279999,4.215426850853975
"COc1ccc(Cc2nnc(SCC(=O)N3CCC[C@@H](C)C3)o2)cc1
",3.0196,0.7289464808670001,2.6409966147883104
"C[C@H]([NH2+]Cc1cn[nH]c1C(C)(C)C)c1nc(-c2ccncc2)cs1
",3.0503,0.739891741282,3.904546508393541
"CCOC(=O)c1n[nH]cc1C=O
",0.3989,0.534699407159,2.99180869427497
"CC/C(=N\CCc1c[nH]cn1)C1C(=O)N(C)C(=O)N(C)C1=O
",0.4698,0.64415248691,3.439705664879064
"CC(C)Nc1cccc(C(=O)N[C@@H](C)C[NH+]2CCCCC2)c1
",1.694,0.754849109778,3.7980663784783246
"O=C(c1cccs1)N1CC[C@H](n2c(-c3ccco3)nc3cccnc32)C1
",3.84,0.536604300535,2.9505537392041994
"O=C([O-])c1cc(Cl)cc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1
",-0.9025,0.754932881015,3.4422057561437316
"COc1ccccc1[C@@H](NC(=O)[C@@H]1CCCS1)c1ccccn1
",3.1914,0.902189345312,3.1511150120001403
"CC[C@@H](C)NC(=S)N[C@H]1CCCC[C@@H]1C
",2.8277,0.721475451249,3.0956173094231225
"NC(=S)c1ccccc1OCCN1CCCCCCC1=O
",2.4923,0.848386524513,2.077160543509093
"c1ccc2c(c1)CC[C@@]21C[C@@H]1C[NH2+][C@@H]1CCN(C2CC2)C1
",1.6906,0.898416501515,4.876928019294464
"CN(C(=O)CSC(C)(C)C)C1CCN(c2cccc(F)c2)CC1
",3.7846,0.8094932160160001,2.3777090037430657
"C[C@H](N[C@H](C)C[C@@H]1CCCCC[NH2+]1)C(=O)N(C)C
",0.3373,0.761875625352,4.630264267987617
"S=C(c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1
",3.057,0.748943948381,2.294615795391437
"C[C@@H]1CCC[C@H](NC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)C1
",2.3148,0.853789755783,2.7682755203151452
"C[C@@H]1Cc2ccccc2N1c1ccc(F)cc1C(=O)[O-]
",2.2719,0.842154981794,3.018633152025082
"COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cn1
",1.9456,0.604739974549,2.088934848216777
"CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)nc2ccccc12
",3.54132,0.541102552616,1.9091955974655512
"CC(C)Cc1nc(NC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)n[nH]1
",2.4666,0.6287246818860001,3.027588485538944
"Cc1ccc(CNCCc2ccc(-n3cccn3)cc2)o1
",3.10602,0.6970022036419999,2.1197170695636824
"COc1cccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)c1
",0.8021,0.338693476576,2.3299538104101143
"CCCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2C)CC1
",2.90072,0.650086038466,2.793311284674651
"O=C(/C=C/c1cccs1)N1CC[NH2+]CC1
",0.1669,0.7311262167460001,3.7243194824402797
"NNC(=S)C12CC3CC(CC(C3)C1)C2
",1.9935,0.396827266647,4.149938284003548
"N#C[C@@H](C(=O)CCc1nc(C2CC2)no1)C(=O)NC1CCCCC1
",2.03738,0.7698496261229999,3.116079313823404
"COc1ccccc1N1CC[NH+](C/C=C\c2ccc3c(c2)CCC(=O)N3)CC1
",1.9982,0.84094065403,3.3571199274018757
"C[C@H]1CCC[C@@H](NC(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)C1
",2.8997,0.725443333396,2.930874326361105
"Cc1ccc(O[C@H](C)C(=O)N2CCC(OCC(C)C)CC2)cc1
",3.42592,0.789619479227,2.519375776585502
"Cc1ccnc(N2CCC[C@@H](C(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)C2)n1
",1.05192,0.637794666946,3.730181934903385
"CCNC(=O)[C@H](CCS(C)(=O)=O)Cc1cccc(Br)c1
",2.1786,0.811346609664,2.7147316868236167
"CCc1nn(C)cc1NC(=O)C[C@H](C)c1c(C)noc1C
",2.71964,0.91414842477,3.312230901877845
"COc1ccc([C@@H](C)CCNc2c([N+](=O)[O-])c(C)nn2C)cc1
",3.25102,0.615583866186,2.7876955911459405
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](C(C)C)[C@@H]1CCCC[C@@H]1O
",1.43852,0.539550904273,4.127727966250655
"N#Cc1ccc(OCc2nc(-c3cccs3)no2)cc1
",3.24878,0.722733643588,2.1331708149481514
"C[C@H]1CN(CC(=O)Nc2ccccc2Cl)C[C@H](c2ccccc2)O1
",3.7405,0.891761544634,2.6692675847724274
"O=C(Nc1ccc(F)cc1OCC(F)F)C(=O)N1C[C@H]2CCCC[C@@H]2C1
",3.0567,0.819484601145,3.2479937978953113
"c1ccc([C@H]2CCCC[C@H]2[NH2+]C2COC2)cc1
",1.675,0.849571718912,3.910138165298551
"Cc1cccc(CNC(=O)c2ccccc2CSC2=NCCS2)c1
",4.2610199999999985,0.8348108208939999,2.3003365402537543
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(F)c(NC(C)=O)c1
",3.3894,0.8252140254170001,2.90496254283884
"O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
",4.2315,0.391923283876,2.466784197539324
"CCSC[C@H](C)N(C)C(=O)NC[C@@H](C)N1CCOC[C@@H]1C
",1.8786,0.783502369005,3.9514619080198736
"C[C@@H](NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1)c1cccs1
",3.6953,0.719214836241,2.771227775345336
"COc1ccc(C[NH+]2CCC[C@@H]([C@H](C)O)C2)c(Cl)c1
",1.5243,0.887460208366,4.463128815406776
"Cc1noc(C)c1[C@@H](C)NC(=O)CCC(F)(F)F
",2.81114,0.903403365206,3.0218595771076737
"CCCCC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
",3.788,0.8008044353460001,2.0360675865987137
"CC(=O)NCC1CCN(C(F)(F)F)CC1
",1.3543,0.7258768612450001,2.5219135034193023
"CCN(c1ccc(C(=O)N(C)Cc2ccccc2)cc1)S(C)(=O)=O
",2.7447,0.803766433524,1.9355845522417656
"CC(C)CN(C)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.2874,0.6646567904249999,4.538158663952627
"COc1ccccc1[C@@H](C)[NH2+]C[C@H]1CCN(S(C)(=O)=O)C1
",0.6011,0.8521270185850001,3.7684383020334007
"CNS(=O)(=O)c1cccc([C@H](C)[NH2+]CC2(C(C)C)CC2)c1
",1.6553,0.810890359525,3.8281403726702097
"C=C(C)C[C@@H](O)C(C)(C)OC
",1.7385,0.63618331987,3.703636740549922
"CCOc1ccc(-c2cc(-c3ccc(OC)cc3OC)nc3ncnc(N)c23)cc1
",4.3569,0.4906614650940001,2.2979280577829115
"CC/[NH+]=C(/NCc1ncc(C)s1)N[C@@H](C)c1ccc(F)c(F)c1
",1.6266200000000002,0.57813710323,3.7786791419701165
"Cc1cccnc1NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
",2.96622,0.831398051247,2.2407246591936385
"CSc1cccc(N(C)C(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)c1
",4.325,0.570272519315,4.666952740468368
"COC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2F)cc1
",2.4078,0.851158159425,1.6568952609360572
"N#Cc1ccc(COc2ccc(N3CCCC3=O)cc2)c(F)c1
",3.4031800000000003,0.8520202065970001,2.0581292834633444
"COc1ccc(/C=[NH+]\C[C@H]2COc3ccccc3O2)c(OC)c1
",1.0433,0.849625162515,3.400748469610757
"C[C@H]1SCCC[C@]1(O)[C@@H]1CCOC2(CCC2)C1
",2.9823,0.774082448979,4.799452717675555
"CCC1(CC)CC[NH+]([C@H]2CCCCC[C@@H]2[NH3+])C1
",1.0246,0.70031005626,5.490818877525427
"Cc1scc(-c2csc(C)c2C)c1C
",4.71028,0.626202476308,2.7786425290119747
"CN(C1CC[NH+](C[C@H]2C[C@@H]2c2ccccc2)CC1)S(C)(=O)=O
",0.7288,0.8827517244840001,4.310788518808523
"Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cc(-c2ccccc2)[nH]n1
",4.6481,0.34867867436800004,2.4658590979326966
"C[C@H]1CCC[C@H](Oc2ccc(C[C@@H](C)[NH3+])nc2)C1
",2.212,0.891591285775,3.840884011269546
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)N1CCCNC(=O)C1
",-0.4743,0.6445271800010001,3.7537815071874654
"COc1ccc(C(=O)N(C)c2cccc(C(C)C)c2)cc1S(=O)(=O)N(C)C
",3.3455,0.744604978547,2.181635577222636
"C[C@@H](C(=O)Nc1cc(Cl)ccc1OCC(F)(F)F)n1cncn1
",3.0723,0.890470599041,2.7723857010360504
"CC(C)CCC(=O)NCC(=O)Nc1nc(-c2cccnc2)cs1
",2.696,0.812734852304,2.1355433232696917
"O=C(NCCc1cccs1)NCC1CCS(=O)(=O)CC1
",1.4146,0.871300908062,2.3992283459987256
"CC1(CNC(=O)c2cccc(-c3ccoc3)c2)CCC1
",3.8666,0.885859885703,2.302703649642451
"O=C(Nc1cccnc1)N[C@H](c1ccccc1)C1CC1
",3.3544,0.8754141779989999,2.361940086469948
"O=c1[nH]c(/C=C/c2cccc(Cl)c2Cl)nc2ccccc12
",4.4003,0.728779066936,2.3348420819706317
"Cc1ccc2nc3c(c(C(=O)Nc4ccc(CC#N)cc4)c2c1)CCCC3
",4.7404,0.705144997092,2.2676318789977845
"CCC(=O)N1c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2C[C@@H]1C
",3.2312,0.8778636129970001,3.274096174001982
"Cn1ncc2c1CCC[C@H]2[NH2+]Cc1ccccc1OC1CCC1
",2.4924,0.920681733942,3.754201512090667
"Cc1csc([C@H]2CN(Cc3c(C)nn(Cc4ccccc4)c3C)CCO2)n1
",3.88666,0.649632280916,2.9147272576094516
"COc1ccccc1OCc1cc(C(=O)N(C)C[C@H](C)O)n[nH]1
",1.4501,0.814443520664,2.7771327477393455
"C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](C)CN1C(=O)OC(C)(C)C
",3.02818,0.776830080035,3.01595460379078
"Cc1cc(C(=O)N[C@@H](c2ccccc2)C(C)C)no1
",3.11012,0.904585280085,2.41435549775302
"COCCOCC(=O)N1CCOc2ccc(F)cc21
",1.2141,0.7630807774320001,2.2536540717296454
"NC(=O)[C@@H](NC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)c1ccccc1
",2.4163,0.774459707582,3.830667317606352
"Cc1ccc(C)c([C@H](O)C[NH+]2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c1
",1.7409400000000002,0.8452587882320001,4.442082838889312
"C[C@H]1C[C@@H]([NH2+]CCC(C)(C)O)CC[C@H]1C
",1.5355,0.738395047158,4.890249645258018
"CS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(F)cc3)ccc21
",2.1203,0.8893983554880001,2.0124483790337866
"Cc1nc(NC(=O)CNCC(F)(F)F)sc1Cc1ccccc1F
",3.27182,0.763821866865,2.446857978815194
"O=C(NCC(=O)N1CCOCC1)c1ccccc1
",0.2752,0.8550937348630001,1.6559245975895465
"CSc1ccc(Cl)cc1NC(=O)C(=O)N1CCOC(C)(C)C1
",2.6378,0.660537996545,2.592517203340602
"Cc1nc(/C=C/C(=O)NC[C@H](C(C)C)N2CCOCC2)cs1
",1.93772,0.817698672349,3.0669224578827903
"CCOC[C@H](O)CN1CCN(C(=O)c2cnc3onc(C)c3c2)CC1
",0.68642,0.8352775595290001,2.946645531364691
"CCCn1c(N2CCC[C@@H](C)C2)c(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)c(C#N)c1=O
",1.6258,0.456837493703,3.585834574588505
"CCCn1c(=O)n(CCC2OCCCO2)c2ccccc21
",2.3661,0.8496238205600001,2.4088574918066983
"C[C@@H](O)CN(C)C(=O)N[C@@H]1CCN(C(=O)CCc2ccccc2)C1
",1.2423,0.8323908474680001,2.8788374345203436
"CN(C)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)cn1
",3.4548,0.909150625627,3.1711404791062896
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CC(F)(F)F)CC2)C1
",1.5875,0.784137168886,3.0508037720633974
"Cc1csc([C@H]2Cc3ccsc3[C@@H]([C@@H]3CCOC3)[NH2+]2)n1
",2.45142,0.92500606527,4.7951276738664
"CCN1C(=O)N(C)C(=O)C12CC[NH+](Cc1cccn1-c1cccnc1)CC2
",0.7037,0.822682405284,4.2377269348552815
"COc1ccccc1N1COc2ccc3c(c2C1)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O
",4.6937,0.454382407792,2.697063908943173
"O=C(Cc1ccccc1)Nc1cccc(-c2nc3ncccc3o2)c1
",4.0710000000000015,0.590015167066,1.9725171405425463
"C[S@](=O)c1ccc(NC(=O)C(=O)NCC2CC2)cc1F
",1.0278,0.826515234086,2.863482968874898
"CC(C)[C@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1
",0.6254,0.75922608198,2.97356018155185
"COC(=O)c1[nH]c(C)cc1NC(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1
",2.51962,0.815465661229,3.1884960219214804
"CCOC(=O)N1CCN(C(=O)c2c(N)no[n+]2[O-])CC1
",-1.1955,0.712441453911,2.855446704482347
"CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2)CC(=O)N3)C1
",1.6139,0.6081116277790001,3.412601315710228
"CC(C)C[C@H]([NH3+])C(=O)N1CCN(C(=O)CCn2ccc3cc[nH+]cc32)CC1
",0.1729,0.8025278534710001,4.125875186603535
"N#Cc1ccc(N2CCC(NC(=O)C(=O)Nc3cccc4ccccc34)CC2)nc1
",2.83018,0.655656618791,2.2694793377779803
"O=[N+]([O-])c1ccc(/C=N/N2CCOCC2)cc1
",1.2609,0.454341935296,2.2996141485595505
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@H]12
",1.9345,0.611159463793,5.054111363323057
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1
",2.93982,0.812278739163,2.1184662695303302
"Cc1ccc(-c2noc(COc3cccc(CO)c3)n2)cc1F
",3.25542,0.769919446857,2.060934178568239
"CS(=O)(=O)Cc1ccc(C(=O)O[C@H]2CCCc3ccccc32)cc1
",3.4656,0.7798130055410001,2.55448542242069
"COc1ccc([C@@H]2[NH+]=NC3=C2CN(C(=O)c2ccccc2)CC3)cc1
",2.0829,0.938262445715,3.417743137443736
"CNC(=O)c1ccc(CNC[C@H](c2ccco2)N2CCCCC2)cc1
",2.9560000000000004,0.805218090221,2.583400460942155
"CCC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(c2ccccc2)CC1
",3.7298,0.623547672156,2.722235025407615
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCSc1ncccc1Cl
",1.0893,0.7707452860449999,4.5864699209696935
"C[C@@H](O)CN(C)C(=O)NCc1ccn(-c2ccc(F)cc2)n1
",1.5336,0.8882037467489999,2.7823083953192302
"COCc1ccc(CNC(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1
",2.3874,0.504824683187,2.118105843494826
"O=C(CSc1nc2ncccc2o1)Nc1cccc(Br)c1
",3.7161,0.694902690736,2.1997056633073266
"C=CCCC(=O)N1CCO[C@H](CCCC(C)C)C1
",3.0063,0.645891403715,2.8992969584497352
"COc1ccc([C@@H]2CCCN2C(=O)N[C@H](CC(C)C)C[NH+](C)C)cc1
",2.1009,0.795854642877,3.661371635688148
"CC(C)(C)OC(=O)Nc1cc(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)ccc1F
",4.3234,0.7676194596979999,3.962397844416498
"Cc1ccnc(-c2ccc(NC(=O)[C@H]3COc4ccc(F)cc4C3)cc2)n1
",3.78092,0.7461640294799999,2.6575225238816405
"CC(=O)c1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)cnc2[nH]1
",2.789,0.7125744403409999,2.4167723900227958
"O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1ccccc1F
",5.1691,0.397460723477,2.474576896618821
"CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2)CC1
",2.9051,0.8511873843760001,2.0612237674194103
"COc1ccc(C(=O)CCC(=O)N[C@]2(C#N)CCC[C@H](C)C2)cc1F
",3.38588,0.785275628917,3.175425816290156
"C/C(=C/C(=O)NC1C2CC3CC(C2)CC1C3)NNC(=O)C(=O)Nc1cccc2ccccc12
",3.2438,0.316747447154,3.8022328732641855
"COC(=O)[C@@H](NC(=O)C(=O)c1ccc(C)cc1)C(C)C
",1.4915200000000002,0.507494285518,2.4020551507810435
"COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2C)N2CC[NH+](C)CC2)cc1
",0.93834,0.611372092997,3.4256439098002702
"CCc1noc(-c2ccc(CCNC(=O)N3CCCC[C@@H]3CC)cc2)n1
",3.8156,0.8277920015100001,2.7179664065368665
"CC(=O)N1CCN(C(=O)[C@H](C)SCc2ccc(F)cc2F)CC1
",2.2772,0.844494958467,2.6460164702668187
"S=C1OCCN1CN1CCN(c2ccccc2)CC1
",1.3832,0.7833487383419999,2.3062618556124304
"Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NC4CC4)c(C)c32)c1C
",3.59398,0.721722563932,2.6274161683033395
"Cc1cc([C@H](C)NC(=O)NCc2cccc(Cn3cncn3)c2)c(C)s1
",3.56514,0.6808147278,2.8307186310690917
"CCn1nc(C)c2c1N[C@@H](CCS(C)(=O)=O)C(=O)N2
",0.37872,0.8526947645790001,3.6759076705524727
"Cc1ccc(C(=O)NCc2cccc(OC(F)F)c2)cc1S(N)(=O)=O
",2.17382,0.8167286726620001,2.0385657158146517
"Cn1cnnc1[C@H]1CCCN1C(=O)c1c(O)cc(Cl)cc1Cl
",2.8048,0.906004733023,3.1349041078034667
"CCNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCSCC1
",1.6222,0.8949128127860001,2.7361174605822978
"CSc1nn2cc([N+](=O)[O-])cnc2c1C#N
",1.23108,0.4461209686300001,3.099207566257421
"COc1cc(C[NH3+])ccc1OCC(C)C
",1.4719,0.8075468497339999,2.5472974715243666
"CC[C@](C)([C@H](O)CCc1ccc(OC)cc1)[NH+](C)C
",1.3019,0.7887607654180001,3.7640304093354526
"N#C/C(=C\c1ccc(Oc2ccccc2)cc1Cl)C(=O)[O-]
",2.78918,0.63851175986,2.4719708694543328
"C[C@@H](NC(=O)N1CCCSCC1)c1cccc(OCc2ccccn2)c1
",3.8701,0.838950724448,2.7222827628121693
"CCC[NH+]1CCC(NC(=O)c2cncc(C(=O)OC)c2)CC1
",0.0553,0.7753141728090001,3.4906603298914707
"O=C1[C@H]([NH+]2CCC3(C2)OCCO3)CCN1c1c(F)cccc1F
",0.1018,0.861352936373,4.977460385393145
"CCO[C@@H](C)c1nc(CN(C)c2cc(C)c3ccccc3[nH+]2)cs1
",4.15272,0.649264831077,3.958259404321142
"COc1ccc(N2C(=O)N(Cc3cccc(OC)c3)S(=O)(=O)c3cccnc32)cc1
",3.5614,0.606046593701,2.4306137612449787
"C[C@H]1Cc2cc(/C=C(/C#N)C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)ccc2O1
",4.4047800000000015,0.441044669464,3.508605640154405
"C[C@H](CC(=O)Nc1ccc(Cl)cc1)[NH2+]C[C@@H](C)[S@](C)=O
",1.3875,0.8064457676350001,4.134347578255797
"COc1cc(/C=C2/SC(Nc3ccccc3O)=NC2=O)ccc1O
",3.1888,0.577490177791,2.314701808514906
"COc1cc(C[NH+]2CCC[C@@H](C)C2)ccc1OCc1ccccc1
",3.089,0.870569336221,3.658392783052408
"CC[C@@H](CCO)NC(=O)[C@@H]1COc2ccccc21
",1.4398,0.838280927475,3.0980032266444795
"CC(C)COC(=O)N1CCC[NH+](Cc2cnn(C(C)(C)C)c2)CC1
",1.5213,0.914874026787,4.222769441342943
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)CCO3)C1
",0.8086,0.7839197865459999,3.8896284346593935
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1c(F)cccc1F
",1.4257,0.896397960359,2.323029162598047
"O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(F)c(F)c1
",4.4802,0.7220323589740001,1.8763304522444244
"O=C(NCCCn1cc(Br)cn1)c1noc2c1CCCC2
",2.3325,0.838802804163,2.61813416267681
"CC[C@H](C)NC(=O)NC1[C@@H](C)CCC[C@H]1C
",2.9088,0.756587126899,3.4443191074701174
"CC[C@@H]1CN(c2cc(Cl)nc(N)n2)CCO1
",1.3274,0.801828564763,2.9569100078061514
"CC1=C2C(=O)C[C@@H](c3cccs3)C[C@@H]2N(C2[NH+]=c3ccccc3=[NH+]2)N1
",-1.9448,0.625849303798,4.951071182121464
"COc1cccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
",3.4995,0.356080336258,1.894914806872848
"Cc1cc(NC(=O)CSCC(=O)N[C@@H](C)C(C)C)no1
",1.81542,0.807510391417,2.751372712464642
"Cc1nc2ncnn2c([O-])c1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
",3.5357199999999995,0.49066480737,3.1284266293754186
"CS[C@H]1CCC[C@@H](NC(=O)c2cccc(-c3n[nH]c(C)n3)c2)C1
",3.18412,0.889915807819,3.2173314403479134
"CC(C)CCC[C@@H](C)[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]21
",4.0788,0.527368910821,5.052088314098786
"C[NH+](CC(=O)Nc1nccs1)Cc1ccc(Cl)c(Cl)c1
",2.1033,0.8850111905320001,3.700959250926181
"C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1C(=O)c1ccc(F)nc1
",3.2114,0.7873024424799999,3.4546855597829653
"COC(=O)[C@H](C)CC(=O)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.2793,0.755290159909,3.2243003490464015
"COc1cccc(C(=O)NCCc2cc3c(C)ccc(OC)c3[nH]c2=O)c1
",2.82622,0.69819726027,2.1178881075870084
"CCCn1c(S(=O)(=O)CCC2C[C@@H](C)C[C@@H](C)C2)n[nH]c1=O
",2.2175,0.869274235917,3.905157960563935
"COc1ccc([C@H](C)NC(=O)[C@H]2C[C@H]2C)cc1OC
",2.537,0.8861783491159999,2.7407582527840493
"CC[C@H](NC(=O)/C=C/c1ccc(C)c(Cl)c1)c1nc(C)n[nH]1
",3.35564,0.814829822855,3.1634249148652582
"CC(C)(C)[C@H]1CC[C@@H](C(=O)[O-])[C@H](Sc2ccncc2)C1
",2.7546,0.8546627464899998,3.9712981610063793
"COc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1Cl
",4.1742,0.682649031153,2.0341251316392888
"Cc1c(C(=O)O[C@@H](C)C(C)(C)C[NH+](C)C)oc2ccccc12
",2.45722,0.8626143725929999,3.728961239057876
"c1ccc(-n2cnnc2CNc2ccc3ccccc3n2)cc1
",3.4276,0.614302984461,2.146524388358449
"O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NC1CCCCCCC1
",3.8956,0.838664049702,2.3070836433098147
"Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[NH+]21
",1.53416,0.403833646007,5.256870182695177
"CC(C)C[C@@H](C)N(C)C(=O)C[NH+]1CCCCCC1
",1.3383,0.796348304468,4.311323206487413
"CNC(=O)c1cc(NC(=O)C#Cc2ccccc2)ccc1F
",2.1755,0.8371999169519999,2.1845593373356404
"CC[C@H]1c2cccn2CCN1C(=O)c1cn2c3c(cccc3c1=O)CC2
",2.9662,0.708579893982,3.181083329613788
"CCc1ccc(CN(C)C(=O)NCc2cc(C(=O)OC)c(C)o2)cc1
",3.27862,0.802715022593,2.18879973115992
"Cc1ccc([C@H](NC(=O)Cn2cc(C(C)C)nn2)c2ccncc2)cc1C
",3.31914,0.716085413427,2.9023379396399718
"C=CCS(=O)(=O)/N=C([O-])/C=C/c1cnn(C)c1C
",0.016319999999999998,0.439724315514,3.8010375413765294
"O=C(NCc1ccc2c(c1)OCCO2)N1CC[C@H]([N+]2=CCCC2)C1
",1.6188,0.8644922290100001,3.5489521262636554
"CCC[NH2+]C1CC(C(=O)[O-])C1
",-1.5117,0.570978882715,4.9956183734325075
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)c1cccc(CN2CCCC2=O)c1
",0.606,0.810616542781,3.970019127326944
"O=C1C[C@H]([NH2+][C@H]2CCCc3sccc32)CN1CC(F)(F)F
",1.8521,0.912918921075,4.447325462038794
"Cc1nc(C[NH+]2CCC(CNC(=O)C3[C@H]4CCCC[C@@H]34)CC2)oc1C
",1.63874,0.8592824023019999,4.669413147246129
"C#CCNCC(=O)N(CC(F)(F)F)C1CC1
",0.7625,0.571844373104,2.9282188050186626
"CCS(=O)(=O)N(C)C1CC[NH+](Cc2cc(F)cc(C(F)(F)F)c2)CC1
",1.6733,0.792862488145,3.75373504788732
"CCC(CC)(NC(=O)c1cncc(Br)c1)C(=O)[O-]
",0.8826,0.888022094676,3.0096115798380687
"C[C@@H](Oc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N(C)C1CCCCC1
",2.4953,0.7728374982709999,2.58339435234487
"O=C([O-])[C@H](CCOCC(F)(F)F)c1ccccc1Cl
",2.1425,0.758312094488,3.246372828923514
"CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c1
",2.9887,0.7905760209720001,3.3477142130451183
"CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCC(=O)NCc1ccccc1
",-1.0887,0.667199459736,2.9266199705866747
"CC[C@@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1
",1.527,0.683577644733,3.4662063075020795
"CO/N=C/c1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1
",2.63112,0.6639198228809999,2.124276160633375
"CSc1nc2nc(C)c(CCC(=O)N(Cc3ccccc3)c3ccccn3)c(C)n2n1
",4.02404,0.395902647279,2.588207592971454
"Cc1cc(-n2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3F)c2C)no1
",2.99306,0.728083742423,2.8935690988445586
"O=C(NCC1(c2ccccc2)CCOCC1)C1CCCC1
",3.0412,0.913683003711,2.1394791043031383
"COc1ccc2c(c1)C[C@@H](NC(=O)N1CCN(c3cccc(Cl)c3)CC1)CO2
",3.1839,0.8453143367579999,2.6635071967786037
"CC(=O)c1cc(F)ccc1OCc1nnnn1-c1ccccc1
",2.583,0.67558971683,2.0594404722745328
"CCn1c(C)cc(CNc2ccc(C)c(Br)c2)c1C
",4.80786,0.817586497349,2.2505761624594283
"COc1cccc(CC(=O)NCc2cnn3ccccc23)c1
",2.2018,0.7871165981749999,2.083930809109836
"Cc1cc2nc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)sc2cc1C
",2.0398400000000003,0.8703630508560001,4.609761458893749
"CNC(=O)C1CCN(C(=O)c2cnc(C)cn2)CC1
",0.38322,0.854275888679,2.1629670857596413
"O=C(COc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2c1)Nc1ccncc1
",4.1507,0.482592530349,2.3156205443660958
"COc1ccccc1CNc1ccccc1C#N
",3.17898,0.876500085482,1.7245003372345185
"N#Cc1cc(F)ccc1NC(=O)NC[C@H]1CCCN(c2ncccn2)C1
",2.52548,0.878478547951,2.8027602526907116
"O=C(N[C@@H]1C=CCCC1)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",2.5855,0.8330479171709999,3.193357837997464
"C#Cc1cc(F)c(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c(F)c1
",1.74722,0.837211370658,2.714750113453027
"O[C@H](COCc1ccco1)Cn1cc(I)cn1
",1.6584,0.813759376495,3.1035944565275764
"C[C@@H](CCc1cccc(F)c1)C(=O)N(C)c1ccc(S(C)(=O)=O)cc1
",3.4609,0.772755991865,2.6125832663720203
"CN1C[C@@H]([NH2+][C@H](c2cccs2)C2CC2)CC1=O
",0.9933,0.863279479862,4.462151780683166
"O=C(c1nc(C2CC2)n2ccccc12)N1CCC([C@H](O)C(F)(F)F)CC1
",2.9871,0.898291164145,3.1927210219214817
"Cc1cccc([C@@H](CCC[C@@H]2CCCO2)C(=O)[O-])c1
",2.17782,0.790779031206,3.318465552623536
"CCC[NH+]1CCN(c2cc(C(C)=O)ccn2)CC1
",0.3991,0.800827812436,3.7270805843629535
"Cc1cc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)no1
",3.13352,0.791523439137,2.163703576966977
"CCOCC(=O)NNC(=O)/C=C/c1cccc2ccccc12
",2.0369,0.658562878985,2.099132148395549
"O=C(N1CC[NH+](CCO)CC1)N1c2ccccc2Sc2ccccc21
",1.6021,0.866960840786,3.516671257251458
"Cn1nnnc1SCC(=O)Nc1scnc1-c1ccc(F)cc1
",2.2035,0.712231547438,2.431211800945862
"C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sccc1C#N
",4.19718,0.607642678723,2.8609912705196177
"CCC[NH+]1CCN([C@@H]2CCC[C@@H](O)C2)CC1
",-0.0996,0.726326956696,4.742533423354821
"O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1
",2.6365,0.364048469268,3.164019962421822
"Cn1cc(C(=O)NCCCc2cccc(F)c2)c(-c2ccccc2)n1
",3.5888,0.68153482822,1.9684050823304895
"COc1ccccc1-c1cccc(NC(=O)NCc2cc(Cl)ccn2)c1
",4.7323,0.654377755473,1.9921501048482744
"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccs1
",2.4202,0.527986827646,2.0939745845501587
"CCOC(=O)CCc1cc(OC)ccc1OC
",2.1995,0.714681022403,1.67687018249522
"COCC[NH2+]Cc1ccn(C[C@H]2Cc3ccccc3S2)c1
",1.9149,0.7970309766660001,4.172066790607111
"COc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NC[C@H]4CCCO4)CC3)s2)cc1
",1.9464,0.633608113797,2.866044845062417
"CCCCCN(C)c1ccccc1[C@@H](C)[NH3+]
",2.6159,0.7333112939669999,3.1160375602537047
"COc1ccc(Nc2ncnc(NN)c2[N+](=O)[O-])cc1
",1.4226,0.428993444538,2.177222663523306
"O=C([O-])CC1(NC(=O)CC2C[C@@H]3CC[C@H](C2)[NH2+]3)CCC1
",-0.9402,0.714893893853,5.889595322885951
"CC[NH+]1CCC[C@H]1CN(C)C(=O)Nc1cccc(N)c1
",0.7997,0.72452470396,4.2469331370911885
"CC1(CNC(=O)[C@H]2C=C[C@H]([NH3+])C2)CCCC1
",0.8695,0.6959445439040001,4.422316366498633
"CC(C)c1ocnc1C[NH+]1CC[C@@](O)(C(F)(F)F)C1
",0.88,0.876640443844,5.205531766801516
"Cc1ccc(S(=O)(=O)C[C@H](O)CO)cc1
",0.12192,0.790597949645,2.5200408051078917
"CCn1c(-c2ccco2)nn(CN(C)[C@@H](c2ccccc2)c2ccc(F)cc2)c1=S
",5.51199,0.357867761352,3.023284259292613
"O=C(CCc1ccccc1)N[C@@H]1CCCN(c2ccccc2F)C1=O
",3.0701,0.898491448509,2.380883153249848
"COc1cccc(CO[C@H](C)C(=O)N[C@@H](C)c2nnc3n2CCC3)c1
",2.0154,0.8353659628560001,3.0667673396779733
"Cc1[nH]ncc1C(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1
",-0.05908,0.7603249546259999,3.1290694555737284
"C[C@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1cc2ccccc2o1
",3.7871,0.8240570036839999,3.0497713469485674
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",3.07022,0.624684769231,2.877740600320509
"COC(=O)c1[nH]c(COc2ncnc3ccccc23)c(C(=O)OC)c1C
",2.41852,0.701020454562,2.462927276608024
"Cc1cc(N(C)C)nc([C@]2(C)CCCN2C(=O)Cc2ccccc2)n1
",2.93132,0.852296641459,3.1913712301729245
"Nc1cnc(N2CCN3C(=O)NC[C@H]3C2)nc1
",-0.7274,0.698637853519,3.2315300923203534
"Cc1cc(-c2noc(COc3ccccc3[N+](=O)[O-])n2)c2ccccc2n1
",4.080419999999998,0.374527017635,2.2546892754474896
"COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O
",3.38422,0.735246222978,2.1486099115265684
"CCO[C@H](C)c1nccn1CC(=O)N[C@@H](C)c1ccccc1
",2.858,0.8489344301180001,2.9943676751360666
"CC(C)(C)[NH2+]C[C@@H](c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",1.7059,0.926850831001,4.034618799031864
"Cc1ccc(C(C)C)c(OCC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c1
",3.4269199999999995,0.8805733743430001,3.542058526248316
"N#CCNC(=O)CN1CCO[C@H](CC(=O)[O-])C1
",-2.53302,0.560693186232,3.4351434661805373
"N#C/C(=C\c1ccco1)C(=O)Nc1cccc(C2SCCS2)c1
",4.30388,0.6351844679800001,2.698182023260861
"COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N[C@@H]2CCC[C@H](C)C2)C(C)C)c1
",3.1531,0.755786875924,3.0326711889158235
"O=C(Nc1cccc(C[NH+]2CCC(O)CC2)c1)[C@@H]1C[C@@]12CCc1ccccc12
",2.0688,0.767450632308,4.626187512360842
"CC[C@@H]([NH2+][C@H]1CSCC(C)(C)C1)c1cccc(Cl)c1
",3.8862,0.8630484555329999,4.503965746140711
"C[C@H]([NH2+]CCCc1ccc(Cl)cc1)C1CCOCC1
",2.6511,0.794923080538,3.491189217241079
"COc1ccc(OCCc2cc([C@@H]3CCN(C(=O)c4ccccc4)C3)n[nH]2)cc1
",3.6695,0.649325022625,2.6960512503591345
"CC(C)Cn1cc(NC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)cn1
",1.3942,0.9002803870799999,2.8696433645174526
"O=S(=O)([N-]c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
",4.7418,0.71833104896,3.147738741802141
"CC[C@@H](C(C)C)N1CCC(=O)N2CCCC[C@@H]2C1=O
",2.0344,0.7877518390610001,3.3127999707694933
"CCOc1ccc2nc(S[C@@H](C(=O)[O-])c3ccccc3)[nH]c2c1
",2.5449,0.7027128298370001,2.9275204662708134
"Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
",2.83422,0.6921328884710001,2.94905816120367
"Cc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)[O-])cc1Cl
",2.45182,0.8307558595710001,2.7621838051552974
"c1cc(-c2ncc(CN3CCCN(Cc4cscn4)CC3)s2)cs1
",4.0360000000000005,0.648445189423,2.6581866501438647
"Cc1nnnn1-c1cc(NC(=O)c2cc(Cl)ccc2OC(C)C)ccc1F
",3.80272,0.6954103347589999,2.2626988849149434
"CC(C)(C)c1nc([C@H]2CCC[NH2+]C2)no1
",0.8079,0.757985313247,4.4570273985144855
"O=C(CSc1ccncc1)Nc1cnc(-c2ccccc2)nc1
",3.2694,0.7181154927850001,2.0598759720688573
"C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCOCC1
",4.1499,0.7148888966760001,3.0777460504038667
"CCCC(=O)N1CCC2(CC1)CN(CC[NH+](C)C1CCCCC1)C(=O)O2
",1.4473,0.781893910514,4.453701535668283
"O=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(Cl)c1
",4.126,0.8339756649060001,1.9757328512014
"COCCN(C(=O)c1ccc(-n2cnc3ccccc32)nc1)c1ccncc1
",3.1087,0.512571261993,2.423551447101687
"O=C(NCc1ccco1)c1cn(C2C[NH2+]C2)nn1
",-1.0808,0.757410121584,3.3236592129741633
"C[NH+](CCn1cnnc1)Cc1ccc(-n2cncn2)cc1
",-0.4263,0.6923896478049999,4.042605252145574
"C[C@H](NC(=O)c1nnn[n-]1)c1ccccc1OC(F)F
",0.9212,0.889586829737,3.790731778398708
"CCc1ccc(C(C)(C)CNC(=O)C(=O)Nc2cncc(C)c2)cc1
",2.98492,0.814554804652,2.290492707748548
"CC(C)[NH+]1CCC(C(=O)NCc2n[nH]c(N)n2)CC1
",-1.2936,0.575372555187,3.99644342828504
"CCNc1cccc(Cn2nc(C)c(Br)c2C)n1
",3.13754,0.930621094368,2.356198195222685
"Cn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2ccsc2c1=O
",4.4619,0.326335782288,2.458252589056956
"CN(C)C(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O
",2.1466,0.747409642394,2.0408143291868512
"Cc1cc(Br)cc([N+](=O)[O-])c1OCCC[C@](C)(N)C#N
",3.0657,0.480433976324,3.1198894033209563
"COc1ccccc1NC(=O)CC[NH+]1CCC[C@@H]1Cc1cccc(F)c1
",2.4529,0.7990290294069999,3.77409645753704
"CCn1ccc(=O)c(NC(=O)[C@H]2C[C@H]2C)c1
",1.4627,0.84642648264,3.3047693181980966
"CCOc1ccc(C(=S)N2CC[NH+](CCO)CC2)cc1
",-0.0464,0.76951322936,3.5764744998448785
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)c1cn(Cc2ccccc2)nn1
",3.4378,0.688988828498,2.7035978923113646
"CC(C)OC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(C)CC3
",4.1601,0.657100877507,2.7693217971559694
"COc1ccccc1CN(C[C@@H]1CCCO1)C(=O)[C@@H]1CCc2cn[nH]c2C1
",2.7310000000000003,0.8459124179199999,3.34574799125512
"O=C(CS(=O)(=O)Cc1cn2ccccc2n1)NCc1ccccc1
",1.5655,0.743236871996,2.303097686933164
"CCOc1c(Br)cc([C@H]2NC(=O)[C@H]3CCCCN23)cc1OC
",2.8393,0.880749961784,3.243707873647232
"Cc1ccc([C@@H](O)CC[NH+](C)C[C@@H]2C[C@@H]2C)cc1F
",1.72832,0.811293624623,4.492622795682083
"N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)Cn1nc(-c3ccco3)oc1=O)CCCC2
",2.46598,0.626758977074,3.395286649543584
"Cc1ccc(N2C(=O)C[C@@H](N3CCOCC3)C2=O)cc1Cl
",1.6125200000000002,0.7858010369670001,2.6525451268143705
"CSc1ccc(NCc2noc(Cc3ccccc3C)n2)cc1F
",4.44192,0.641683386395,2.4213558809130955
"COc1ccc(N2C[C@@H](C(=O)N(C)c3cccc(C#N)c3)CC2=O)cc1
",2.58278,0.848199099612,2.64864193867596
"COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1
",3.0079,0.858860517888,2.1998082526907097
"S=C(Nc1ccccc1)Nc1ccncc1Cl
",3.5439,0.7937012954780001,1.829794368339769
"COc1cc(F)c([C@@H](C)NC(=O)COC2CCCCC2)cc1OC
",3.3694,0.811587477429,2.6177234753686207
"Cc1ccc(-c2noc(C[NH+](C3CC3)[C@@H](C)C3CC3)n2)cc1F
",2.52992,0.889002773984,4.107262231431827
"COC[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
",2.172,0.7549748316580001,2.7600532537741347
"COC(=O)[C@@H]1CN(C(=O)c2sccc2C)C[C@H]1C
",1.93762,0.7737157724320001,3.157677822636723
"C[C@@H]1CC(C(=O)Nc2cccc(OCCF)c2)C[C@@H](C)O1
",3.177,0.8942528781910001,3.0505465832904246
"CCn1cc[nH+]c1[C@@H](N)[C@H](C)OC
",0.3568,0.7504966890189999,5.0734181906096785
"COc1ccc(OC)c(-c2cc(C(=O)OCc3scnc3C)no2)c1
",3.48072,0.608579635578,2.5245225254507493
"FC(F)(F)c1cn2c(n1)CN(Cc1nnnn1Cc1cccs1)CC2
",2.014,0.707519834866,2.930487774638181
"C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)[C@@H]1CCO[C@@H]1C
",3.1625,0.793829726423,3.863951303637125
"Cc1cc(C)n(-c2cccc(C(=O)NC[C@@H](C)n3nc(C)c(C)c3C)c2)n1
",3.6019,0.732298272996,2.8554849579133053
"COc1ccc(C(C)(C)C)cc1N[C@@H]1CC[NH2+]C1
",1.7403,0.8626048722130001,3.7079732661420426
"COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1
",3.0268,0.501793148767,2.5527850864576767
"Cc1nn(C)c(C)c1[C@H]1OCC[C@H]1C[NH2+]Cc1cscn1
",1.33464,0.916631911046,4.628842280813241
"COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1[S-]
",3.03622,0.6612458305300001,2.628533697665949
"Cc1cnc(NC(=O)c2ccc(N3CCCCC3)cc2)s1
",3.69412,0.914072624103,1.9235134817184267
"C/C=C\C(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
",3.21932,0.7423874393500001,2.481140939604339
"Nn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3
",3.3429,0.441724247615,2.2850417247533965
"Cc1ccc(/C=C/C(=O)[O-])c2ccccc12
",1.91132,0.716027349922,2.450351552271409
"Cc1ccc2sc([C@H]3Cc4ccccc4CN3)nc2c1
",3.99172,0.703158048651,2.8562561544463905
"CO[C@@H](C)C(=O)Nc1cccc(-n2nnnc2SC)c1
",1.3576,0.847280129269,2.6912284816954117
"C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)c1ccc(O)cc1
",3.8335,0.5269342592390001,2.0835147813271444
"CCC[C@H](NC(=O)c1ccnn1C(C)C)c1cccs1
",3.7967,0.8530669689899999,2.8963196904866213
"Cc1ccoc1[C@@H](C)[NH2+]CC1([C@@H](O)c2ccccc2)CC1
",2.72622,0.853369602024,4.150778395545966
"Cc1ccc([C@@H](C)NC(=O)c2nnn3c2c([O-])nc2ccccc23)cc1C
",2.45894,0.605100933436,3.1872972513808615
"C[C@H](CCCl)S(=O)(=O)c1nc2ccccc2s1
",3.0874,0.802753285233,3.0276364285373294
"Clc1cccc(N2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)c1
",4.3195,0.398015594156,2.3962589083878405
"CCN(CC)C(=O)c1ccc(-n2ccnc2)c(-n2cccc2)c1
",3.145,0.716596266524,2.4532817310157906
"CC[C@H](C)[C@@H](C)NC(=O)c1cccc(-c2nnc(C)o2)c1
",3.20942,0.902619980815,2.8748767635718604
"CSc1ccc(NC(=O)CC(C)(C)CC(=O)[O-])cc1
",1.9033,0.812979979564,2.612397359814109
"CC[N+](CC)=C(C)Nc1cccc(-c2cc(C(F)(F)F)cnc2N(C)C)c1
",4.716,0.442976856893,2.934281072480804
"CCN(C)C(=O)COc1ccc(OCc2ccccc2)cc1
",3.1227,0.7779049785400001,1.6818881923515931
"CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(F)cc1)C3
",4.5,0.606207795189,2.5437754354096054
"Cc1ccc([C@H](CNC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)N2CCOCC2)o1
",3.03732,0.7998850706739999,3.5751048620716093
"O=C(Nc1nnc(CCc2ccccc2)s1)C1CCN(C(=O)c2cccs2)CC1
",3.8757,0.628181996648,2.2227693559103656
"Cc1cccc(C)c1OCC(=O)NNC(=O)CCc1ccccc1O
",2.16804,0.704530962466,2.0541154120008187
"NC(=O)CCN(Cc1ccccc1)Cc1cccc2cccnc12
",3.1124,0.7183613038400001,2.019963793001008
"O=C(C[C@@H]1CCCN1c1nc2ccccn2c1[N+](=O)[O-])c1ccc(F)cc1
",3.6234,0.380223276568,3.028425436353784
"CCOC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)CSc1ccccc1
",0.1113,0.51394707606,3.685909483459942
"Cc1cnc(C(C)(C)NC(=O)NC(C)C)s1
",2.39422,0.853770383857,2.806118805018661
"O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
",4.7191,0.521036629735,1.6993311985088173
"CC[C@@H](C)NC(=O)CCNC(=O)c1csc2c1CCCC2
",2.6615,0.8454043666259999,2.692039520556221
"Cc1[nH+]ccn1C[C@H](C)C[NH2+]Cc1ccccc1-n1cccn1
",1.19602,0.708737709745,4.585317930001113
"Cc1sc(NC(=O)[C@H](C)n2c(=O)oc3ccccc32)nc1-c1ccc(Br)cc1
",4.98862,0.448099900602,2.7903205474223327
"C[C@H](O)CC(C)(C)CNC(=O)Cc1ccc([N+](=O)[O-])cc1Cl
",2.704,0.591542840123,2.9019330594058506
"CO[C@H](C(=O)N1CCC[C@H](n2nc(C)cc2C)C1)c1ccccc1
",3.05114,0.857019748136,3.036863138579233
"[NH3+]Cc1cnn(-c2ccccn2)c1C(F)(F)F
",1.028,0.867757008936,3.0936822937881825
"CC[NH+]1CCCN(C(=O)Nc2cc(NC(C)=O)c(F)cc2F)CC1
",1.0656,0.7802317980079999,3.791627483300985
"COC(=O)C1=C(CSc2nc(N)cc(N)n2)N(C2CC2)C(=O)N[C@H]1c1ccccc1
",2.0891,0.364303161081,3.2103051256355712
"CC(C)(C)Oc1ccc(C(=O)NC[C@](C)(O)c2cccs2)cc1
",3.5629,0.858142661172,2.8115857010360497
"COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1
",3.6417,0.78613963481,2.1609096708162685
"COc1ncc(C(=O)N2CC[C@@]3(CCC[NH+](Cc4ccc(F)c(F)c4)C3)C2)cn1
",1.4746,0.848538337404,4.666197607409236
"O=C(c1ccc2[nH]nnc2c1)N1CCC[C@H]1[C@@H]1Nc2ccccc2S1
",3.1064,0.7326044370810001,3.709735551443369
"C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1ccc([N+](=O)[O-])o1
",3.5383,0.622257223566,3.5688012994279354
"Cc1nn(CCC(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)c(C)c1C
",1.08086,0.80758447278,4.133026384993082
"CCc1nn(C)cc1C(=O)N1CC[C@H](C)C[C@@H]1c1ccc(C)o1
",3.49732,0.851316894524,3.526059106431827
"CC(C)[C@H](NC(=O)c1ccc(C#N)cn1)C(=O)N1CCCC1
",1.33008,0.918653298649,2.621055179682409
"C=C(NC1=c2cc(Br)ccc2=[NH+][C@@H]1C(=O)OCC)[NH+](C)C
",-2.5919,0.5368057403000001,5.003351549651123
"O=C1C[C@H](c2noc(C3CCC3)n2)CN1c1ccc(F)cc1
",2.9967,0.865145837474,2.7572308237105108
"Cc1nccn1Cc1cccc(CNC(=O)N2CCOCC2)c1
",1.78162,0.942437875609,2.1562249624112635
"COc1ccccc1[C@@H](C)CNC(=O)Nc1cc(-c2ncco2)ccc1C
",4.5838199999999985,0.640500059315,2.7409037580321063
"C[C@H](CCc1cccc(F)c1)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
",1.6740000000000002,0.8845200348710001,4.254227943844416
"CC(C)[C@@](C)(O)CNS(=O)(=O)c1c[nH]c2nccc(Cl)c12
",1.9016,0.7842069901700001,3.4871343287141663
"CO[C@H]1C[C@@H]([O-])C12CC[NH+](Cc1cnc(N3CCOCC3)s1)CC2
",-0.7076,0.80934235686,5.4457690407849535
"COc1ccc(C=O)c(OCc2cc(=O)n3c(C)cccc3n2)c1
",2.40302,0.6742917603990001,2.3710923062524625
"C[C@H](CC(=O)NC1(C(N)=O)CCCC1)C1CCCCC1
",2.5072,0.8108302828139999,3.00870100916794
"COc1ccc([C@H]([NH3+])c2n[nH]c(-c3cccnc3)n2)cc1
",1.2066,0.7611762295360001,3.2552485829026008
"Cc1ccc(Nc2nc(C(=O)[O-])cs2)cc1
",1.55862,0.8812912400890001,2.4342438599637184
"CCC(CC)n1nc(C)cc1C(=O)N(C)c1cccnc1N(C)C
",3.29022,0.8018993177060001,2.8934245199663504
"COc1ccc([C@H]2CCCN2C(=O)NCc2cc[nH]n2)cc1OC
",2.4736,0.8818486312880001,3.024527848153525
"CC(=O)c1cc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)n(C)c1
",3.62752,0.706876321999,2.5180813365110897
"CCC[NH2+][C@@H]1CC[C@@H](N2C[C@H](C)OC[C@@H]2CC)C1
",1.3802,0.812574989432,5.015138599416448
"COC(=O)[C@]1(NC(=O)c2coc(-c3csc(C)n3)c2)CCOC1
",1.77342,0.862162063018,3.4164222521772145
"CC(C)(C)OC(=O)N[C@H](C(=O)N1CCO[C@H](c2ccccc2F)C1)c1ccccc1
",3.9916,0.7926598535639999,3.029289176635745
"Cc1c(NC2=CC(=O)CC(C)(C)C2)c(=O)n(-c2ccccc2)n1C
",3.16932,0.929465291155,2.65981182496904
"Oc1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1
",4.2171,0.7271469967249999,1.925990622224253
"CCCCCn1c(CCl)nc2c(C)ccnc21
",3.66872,0.583555097019,2.355404081840556
"COCCN(Cc1ccncc1)C(=O)c1ccccc1C(F)(F)F
",3.3892,0.794863659527,2.133484009500924
"O=C(/N=C1/N=[NH+][C@@H](c2ccc3c(c2)OCO3)S1)C1CCCCC1
",2.1564,0.903523386269,3.924473160635273
"C/C=C/c1ccc(OC(=O)[C@@H]2C[C@H]2OCC)c(OC)c1
",3.0587,0.584576099605,3.22135346676152
"O=C([O-])[C@H]1SC=C[C@@H]1S(=O)(=O)NCCC1=c2ccccc2=[NH+]C1
",-3.3918,0.56839306867,5.254791687792776
"O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3F)cnc2c1
",3.0478,0.597663417077,2.1636774411279607
"Cc1c(C(=O)N2CCc3sc(C(=O)NC(C)C)cc3C2)nc2cccc(Cl)n12
",3.69432,0.643598042996,2.8809489647810054
"COC(=O)C(C)(C)C[NH+](C)Cc1cccc(N)c1
",0.4827,0.603168494274,3.897563689218965
"C[C@H]1CCC[C@H](Oc2c(F)cc(CO)cc2F)C1
",3.4146,0.879378302725,3.088295932526832
"CN(C)[C@@H](C(=O)NCCNC(N)=O)c1c(F)cccc1F
",0.35200000000000004,0.677452211631,2.8374752627800994
"CCOc1ccccc1-c1nc(-c2nnn(Cc3ccccc3)c2C)no1
",3.75052,0.505191392852,2.2447968479139706
"CS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
",1.4088,0.318416489813,2.2985624029622582
"C[C@H]1C[C@@H]([NH+]2CCC[C@@H]2c2cccc(N(C)C)c2)C(=O)O1
",1.1764,0.8590547595829999,4.875009128391558
"COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1O
",1.4896,0.4565264684100001,1.9302133824412893
"CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1
",-0.3591,0.7802478817919999,2.6288896527599146
"Cc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1C
",4.08914,0.6936787789040001,2.235727736970354
"COCc1nc(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cs1
",1.75,0.8708239823039999,3.2630200567372714
"Cc1nccn1-c1ccc([C@H]2CCCC[NH+]2C(C)C)cn1
",2.09402,0.940905644702,4.344596896197855
"C[C@H]1CN(c2ccc(C(=O)NCc3ccco3)cn2)C[C@H](C)O1
",2.2182,0.939305141121,2.937509062725536
"CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC[C@H]2[C@H]2CCCCC2=O)c1
",4.3606,0.756217573548,2.9816067338722783
"CCOc1ccc(NC(=O)C(=O)Nc2cn[nH]c2)cc1C
",1.69402,0.751873362661,2.1787633075247363
"C/C(CCc1ccccc1)=N\NC(=O)c1ccc(CN2CCOCC2)cc1
",3.2573,0.595374760413,2.0225275197737567
"CC(C)(O)CNC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",1.5316,0.597939900358,3.6966339810614737
"CC(C)(C)[C@@H]1CCCC[C@@]1(O)Cc1ccc(O)cc1
",3.9021,0.820299942859,3.1373745269825117
"COC(=O)c1ccc(NC(=O)N2CC[C@@H](C)[C@@H](O)C2)c(F)c1
",1.8469,0.822551237393,2.874998940644751
"O=C(N[C@@H]1CCOC2(CCCCC2)C1)N1C[C@H]2CCC[C@@H]2C1
",3.3098,0.793078716319,4.047487717873826
"Cc1cc(C(=O)C[NH+]2CCC[C@@H]2C(N)=O)c(C)n1-c1ccccc1
",0.8094399999999999,0.811400643057,4.038308157826888
"Cc1ccc(NC(=O)Cn2cnc3c(sc4nc(C)cc(-c5ccccc5)c43)c2=O)cc1
",4.92874,0.411568911485,2.3302099029310543
"CC(C)(C)S(=O)(=O)c1ccc2n[nH]c(=O)n2n1
",-0.0102,0.795942172634,2.957885043379017
"CCc1nc(CC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)cs1
",1.7711,0.7709731671250001,2.499983708967393
"CCc1cc2c(N3CCC[C@H]3c3noc(C)n3)ncnc2s1
",3.28662,0.725990464466,3.3080761877215004
"c1ccc(SCCN2C[C@H](C3CC3)[NH2+]C[C@@H]2C2CC2)cc1
",2.2149,0.81533912941,4.058077337559771
"CC[C@@H](C)C[NH2+]CCc1ccc2c(c1)OCO2
",1.5673,0.767795710808,3.6839150216767123
"N#Cc1ccccc1CSCc1nnnn1-c1ccccc1
",2.96738,0.717656879953,2.2506989784885327
"CC1(C)CCC(C[NH3+])([C@]2(O)CCC[C@@H](C(F)(F)F)C2)CC1
",3.2985,0.793692756066,4.442645302791262
"c1csc(-c2csc(C[NH2+]C[C@@H]3CCc4nncn4C3)c2)c1
",2.3941,0.7805530700929999,4.2422327218124085
"C[C@H]1CC[NH+](Cc2ccccc2OCC2CC2)C[C@@H]1n1ccnc1
",2.3379,0.8844130844299999,4.422987517257306
"CCc1nn(C)cc1NC(=O)C(=O)N[C@@H]1CCOc2ccccc21
",1.561,0.845166370484,3.026443793461413
"COc1cc(C(=O)NCCc2ccccc2Cl)ccc1OC1CC[NH+](C)CC1
",2.377,0.7463689163689999,2.952238506201125
"Cc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.99232,0.882359525687,3.93457086602892
"CS(=O)(=O)N1CCC[C@H](COc2ccc(CC#N)cc2)C1
",1.80308,0.837276588637,2.652765726553614
"CCCCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1
",5.95432,0.307274994418,2.9480517490933007
"O=C(Cc1cccnc1)N1CC[C@@H](Nc2ncnc3c2CCC3)C1
",1.6158,0.93359050694,2.9037233071954014
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@@H]1CCCc2c1cnn2C
",0.0142,0.796660383802,3.40760374271156
"CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12
",4.362,0.474190545692,3.2942973258539308
"CCCCOc1cc([C@H]2NC(=O)[C@@H]3COCCN32)ccc1OC
",1.7033,0.8150406853740001,3.247218153634625
"O=C(Nc1ccccc1N1CCCC1)c1cc(F)ccc1F
",3.8173,0.905807387859,1.7738354450988432
"C[C@@H](NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1ccc(F)cc1F
",3.7332,0.831066857211,3.0106346830375657
"O=C1NCCN1C1CC[NH+](Cc2cccc3cccnc23)CC1
",0.8073,0.895406635699,3.5420985965032457
"CC(C)([C@H](N)Cc1ccc(O)cc1)[NH+]1CCCCCC1
",1.4995,0.788558370113,3.959504031145961
"O=C(OCCn1c(=O)oc2ccccc21)c1ccc(-n2cncn2)cc1
",2.0322,0.513946542325,2.2496446716498952
"Cc1nnc(NC(=O)c2ccc(C)c(-n3cccc3)c2)s1
",3.19794,0.795475712042,2.2034559281244785
"Cc1nonc1NC(=O)Cn1c(C2CCCCC2)nc2ccccc21
",3.41412,0.771028885646,2.4085464943431334
"COc1ccccc1NS(=O)(=O)c1ccc(Cc2cc(C)n[nH]c2=O)cc1
",2.47852,0.6782371847349999,2.2339680671011792
"CC(C)CN1CCO[C@H](CNC(=O)/C(C#N)=C/c2ccco2)C1
",1.6595799999999998,0.642805254989,3.0589529030647897
"C[C@@H](O)[C@H](C)C[C@H]1COc2ccccc21
",2.5696,0.8214050832240001,3.4805656342690074
"CN(CC(C)(C)O)C(=O)NC[C@@H](C(=O)[O-])c1ccccc1
",-0.0676,0.7909025038259999,3.2695098781647145
"COc1cc(NC(=O)NNc2ccc(F)cc2)c(OC)cc1Cl
",3.6449,0.708017959634,2.017891455666142
"Cc1ccc(-c2cc(C(=O)NCCc3nc4ccccc4s3)no2)cc1C
",4.54064,0.529990423918,2.2308117606545887
"CC(C)c1nc(CNC(=O)c2ccc(-c3ccc(CO)cc3)nc2)no1
",2.6773,0.70431764001,2.2945184707526423
"CS(=O)(=O)NCCC/[NH+]=C/c1c(O)ccc2ccccc12
",-0.0158,0.5334285327839999,3.1702136334699786
"Cc1csc(-c2ccc(C(=O)O[C@@H](C)[C@@H]3CCCO3)cc2)n1
",3.84282,0.7785877030439999,3.087653885699696
"CCOC(=O)c1ccc(N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@H]4[C@@H](c4cccc(OC)c4)N3C2=O)cc1
",1.0874,0.427634225082,4.138626598795134
"CCCC(=O)NC[C@@H]1CCC[NH+](Cc2ccc(N3CCOCC3)cc2)C1
",1.2344,0.7781344817489999,3.9001666113831934
"CCc1nn(C)cc1CNC(=O)N1CCC(OC[C@H]2CCCCO2)CC1
",2.2422,0.842530537153,3.1356790219214816
"CCC[C@@H](NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)OC
",2.30062,0.8090566312890001,2.688796014769517
"O=C(NCCc1ccccc1)c1ccn(-c2ccccc2)n1
",2.8448,0.779847029961,1.7333640672459278
"C[NH+](C)CCN1CCCN(c2ncccn2)CC1
",-0.8668,0.789851112934,3.1361796271753466
"COc1cc([C@@H](C)[NH2+][C@H](C)c2ccccc2)ccc1F
",3.2199,0.876053969102,3.475321598629652
"C[NH2+][C@H](C)C(C)(C)CN(C)[C@@H](C)c1ccccc1F
",2.4264,0.838854207805,3.9666303731363572
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2c(C)nn(C)c2Cl)C1
",2.93852,0.7643440832070001,3.221747976496953
"CC(C)c1csc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)n1
",3.4644,0.6925548985430001,2.381152427942624
"OCc1ccccc1I
",1.7835,0.739369697596,2.040054468764019
"Clc1cncc(N2CCSC3(CCCCC3)C2)n1
",3.3861,0.7745714224160001,3.6176009352276735
"FC(F)(F)c1ccc2c(c1)nnn2C1CC[NH+](Cc2ccccc2)CC1
",2.8701,0.7726852858869999,3.3949408740790457
"CC(=O)Nc1ccc(N2C(=O)C[C@H]([NH2+]C3CCCC3)C2=O)cc1
",0.7829,0.818717574271,3.5367836722955595
"C=C(C)[C@@H]1CC=C(C[NH+]2CCc3c(cnc(C)c3CNC(=O)c3ccoc3C)C2)CC1
",3.46504,0.6886632092730001,4.559986804542909
"Fc1ccc2c(c1)CCC[C@@H]2Nc1ncnc2c1cnn2-c1ccncc1
",3.8391,0.582295020008,2.9512090327573794
"CNC(=O)[C@@H]1CCC[NH+]1Cc1c(C)nn(Cc2ccccc2Cl)c1C
",1.49494,0.855719837693,4.1266055009533185
"O=C(Oc1ccccc1F)c1cccc2c1OCO2
",2.7736,0.611335834014,2.0317655868811606
"NC(=O)[C@@H]1CN(C(=O)CSc2ccc(Br)cc2)c2ccccc2O1
",2.8207,0.7864134720550001,2.720295150927477
"Cc1occc1CN(C)C(=O)CC[C@@H](C)O
",1.7074200000000002,0.836090041761,2.8837714031549884
"COc1cc([C@H](C)[NH2+][C@H](C)c2ccc(C)c([N+](=O)[O-])c2)ccc1F
",3.43652,0.6366652961379999,3.703304837152155
"Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1
",3.7629,0.806336205996,1.9778192445791003
"Cc1cccc(NC(=O)NCc2ccc(Cl)cc2Cl)c1
",4.62352,0.815155469316,1.6918729382485829
"Oc1ccc(C[NH+]2CCCC[C@@H]2c2nnc3n2CCCC3)c(O)c1
",1.3357,0.802940656495,4.361089046788671
"O=C(CCN1CCCC1=O)OCc1ccc(-c2ccccc2)cc1
",3.4093,0.750029703265,1.8622580787152927
"CC(C)COC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
",3.3155,0.901189038211,2.620809272837837
"C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(N)=O
",0.9358,0.513931003032,2.8355857550598014
"CCN[C@H](C)c1cc[nH+]c(N2C[C@H](C)OC[C@@H]2C)c1
",1.7848,0.907269748559,4.5920547950874715
"CSC[C@@H](C)N(C)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
",3.257,0.877836625295,2.8679144917665926
"Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2cn3cccc(C)c3n2)cc1F
",3.0322400000000003,0.719288503845,2.9757369329652814
"COc1ccccc1O[C@H](C)C(=O)NC(C)(C)C
",2.3772,0.8939363184639999,2.192577150757426
"C[C@@H]1C[C@@]1([NH3+])c1cccc(C(F)(F)F)c1
",2.1824,0.747165558606,3.682046572084396
"C[C@H]1C[C@@H]1NC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
",4.146,0.7073956403399999,2.825207359823942
"CNC(=O)[C@@H](CC(C)C)NCc1cc(F)ccc1Br
",2.8385,0.835705633005,2.638909480507225
"CS[C@@H]1CC[C@@H](NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)C1
",4.0741,0.720890509711,3.1200597287921
"Cc1n[nH]cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C
",2.26212,0.7647195395469999,2.8094408407293976
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N[C@@H](C)c2cccc(C)c2C)C1
",3.74344,0.825107311832,3.743063998804925
"CC[C@@H]1CCC[C@H](Oc2cccc(F)c2C#N)C1
",4.044980000000002,0.77769467802,2.9987534528888236
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)N1CCO[C@H](c2nccs2)C1
",3.0657,0.858411719085,4.418565747674866
"O[C@@]1(c2ccc(F)c(F)c2)CCSC1
",2.2893,0.778251247573,3.250468863712089
"O=C(OCc1ccccc1Cl)[C@H]1CC(=O)N(Cc2ccccn2)C1
",2.8269,0.777175369483,2.551511125745497
"C[C@H]([NH2+]CCCN1CC[NH+](C)C[C@@H]1c1ccccc1)c1cccnc1
",0.6677,0.7401472211110001,4.792681192556982
"Cc1nc(Cl)sc1C(=O)N1CCC[C@H]([NH+](C)C)C1
",0.8540200000000001,0.89000024737,4.056760255153032
"Cc1nc([C@H](NS(=O)(=O)c2cc(C)c(C)s2)C(C)C)n[nH]1
",2.46706,0.881750139009,3.4238870759669133
"COc1ccc(F)cc1NC(=O)N[C@@H](C)c1cccc(-n2cccn2)c1
",3.9027,0.705980627539,2.548588277638736
"CCC(=O)c1ccc(OCC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1
",5.03714,0.546903027313,2.06977073843092
"CC(C)(Br)C1OCc2ccccc2CO1
",3.233,0.7184806232600001,2.9989133385841367
"COc1ccc(/C=C2\N=C(c3ccncc3)OC2=O)cc1
",2.4347,0.639563138099,2.136440089536835
"O=C(NC[C@H]1CCCO1)C(=O)Nc1cccn(Cc2ccccc2)c1=O
",1.1303,0.7972233705439999,2.6027516373060973
"CC[C@@H](NC(=O)[C@@H](C)n1cc(Cl)cn1)c1ccc(OC)cc1
",3.3736,0.870035344348,2.8916150818805644
"CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)[O-])C12CCCCC2
",2.4773,0.8601909148610001,4.1522302061973395
"CC(=O)N1CCC(CCC(=O)Oc2cccc(F)c2F)CC1
",2.9089,0.628963518307,2.1849528653834778
"COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1Br
",5.206,0.274103938531,2.25716576653946
"Cn1cc(-c2cccc(C[NH+]3CC[C@@](O)(C(F)(F)F)C3)c2)cn1
",1.1691,0.9002729978440001,4.375434106431828
"COC[C@@H](C)NC(=O)COc1cccnc1Cl
",1.2649,0.7899415984810001,2.5352082779644967
"COc1ccc([C@H]2CC(c3cccs3)=NN2CN2C(=O)C(=O)c3ccccc32)cc1
",4.0948,0.564807763795,2.9748137084320856
"Cc1ccc(-c2ncc(CN3CCS(=O)(=O)C(C)(C)C3)s2)cc1
",3.12752,0.8420157709749999,2.8445479460507563
"c1ccc2c(c1)CCN2C[C@H]1Cc2[nH+]c[nH]c2CN1
",0.9058,0.8501134756119999,4.230452419302177
"CC(C)Oc1ncnc(NCc2ccc3c(c2)OCO3)c1N
",2.1868,0.8769155523409999,2.3846969835603837
"C[C@@H]1CCC[C@@](O)(C2(C#N)CCCCCC2)[C@@H]1C
",4.0377800000000015,0.686990336538,4.065494798599863
"COc1cccc(CC(=O)NCc2csc(-c3ccccc3)n2)c1
",3.6776,0.7255664859819999,1.86626950728672
"COCc1cccc(CNC(=O)c2cc(C(N)=O)cn2C)c1
",1.2004,0.850557189121,2.158452234866454
"CC(=O)Nc1cccc(N2C(=O)/C(=C\c3ccccc3)SC2=S)c1
",4.0508,0.642923276527,2.041753392225312
"Cc1cc(NC(=O)C(=O)N(C)Cc2ccc(Cl)s2)ccc1N(C)C
",3.37302,0.828742098752,2.44116653180067
"CS(=O)(=O)c1ccc(S(=O)(=O)CCCC2CCCC2)cc1
",2.8342,0.7985140086120001,2.0562818167186414
"CCOC[C@](C)(O)C1(C)CC1
",1.574,0.678757461414,3.7083248357880167
"CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1C(C)C
",3.8938,0.562955039019,2.789637972571372
"C[C@H](NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)[O-])c1)c1ccccc1
",2.7934,0.675251928394,2.5320207128908656
"CC(C)(C)NC(=O)NC(=O)C[NH+]1CCC[C@H]1Cc1cccc(F)c1
",1.0398,0.77986293808,4.180826569266195
"N#Cc1cc2c(nc1SCC(=O)Nc1cnc3ccccc3c1)CCCCCC2
",4.89128,0.601488447109,2.415260215638872
"CCc1ccc(NC(=O)N2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)cc1
",4.0687,0.652724265182,2.105336011294705
"C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)c(Cl)c1
",4.0427,0.647162756686,2.71796019793068
"Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)NCc2ccco2)CC1
",1.26272,0.865070044029,3.313840830745871
"O=C([O-])C[C@H]1CN(c2nc(C3CC3)ns2)CCO1
",-0.2393,0.7750033035289999,3.7105990398976982
"O=S(=O)(NCCc1c[nH]c2ccc(F)cc12)c1ccc(S(=O)(=O)C(F)F)cc1
",2.8243,0.5961205967750001,2.359970781425901
"C[C@H](O)[C@H](C)[NH+](CCC(=O)[O-])C1CC1
",-2.057,0.551551042101,5.654386727530855
"O=C(CSc1nnnn1-c1ccccc1)NC(=O)NC1CCCCC1
",1.9129,0.7947005891619999,2.122109402667686
"COCCc1nc(C)c([C@H](C)[NH2+][C@@H]2CCOC3(CCCC3)C2)s1
",2.7566200000000003,0.862069800766,4.881760385393145
"C[C@@]1(C(=O)N[C@@H](CO)C(=O)[O-])CCCO1
",-2.2175,0.588229413468,4.030121394569603
"Cc1ccc(N)c(Oc2cccc(F)c2C#N)c1
",3.3803,0.805118608654,2.093076964453454
"CCCn1c(C)nnc1SCc1cccc(C#N)c1
",3.1605,0.773527181092,2.20593099480657
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)nc1
",2.57662,0.838516124167,1.974299237556453
"CC(C)c1c(N)nnn1C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.6553,0.897030906014,3.2822675842595146
"CSc1nc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
",2.19362,0.591092669568,2.3542093937906845
"CCN(CC)C(=O)[C@H]1CCC[NH+]1Cc1ccn(C)c1
",0.4408,0.8388843426270001,4.694138750494848
"CC(C)(O)CN1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1
",0.3116,0.883662519201,2.3698195878249937
"Cc1sc2nc(CN3CCOCC3)nc(N[C@@H](C[NH+](C)C)c3ccccc3)c2c1C
",2.43804,0.607698954497,3.566758677897264
"[NH3+][C@@]1(C(=O)[O-])CCC[C@H]1CCOC1CCCCCC1
",0.6466,0.757814779287,4.178178373136357
"CC(C)n1c(N)nnc1S[C@H](C)[C@@H](C)C(=O)NN
",0.5478,0.318248577515,3.805937490628305
"COc1cc(CC(=O)Nc2ccc(C)cn2)ccc1C
",2.88824,0.921574185152,1.8428973887980309
"CN[C@@H](C)c1cc[nH+]c(N(C)[C@@H](C)c2cccs2)c1
",3.04,0.899086390732,4.316705659057982
"CSc1nc([O-])c2n[nH]c(C)c2n1
",0.45682,0.538906387593,3.6646128269319034
"CC(C)Oc1ccc(S(=O)(=O)NC[C@H]2CCO[C@H]2C(C)C)cc1
",2.8132,0.822720512424,3.2117164553329265
"O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc2c(c1)OCCO2
",3.8116,0.6203285453549999,2.0992538196957438
"COCCCOC1CC[NH+](Cc2ccc(C)cc2C)CC1
",1.90384,0.7805802692880001,3.4954797742783232
"COc1cccc2cc(C(=O)NC(C)=O)/c(=N/c3cccc(C#N)c3)oc12
",2.82178,0.767040102682,2.579522520542476
"CCC(C)(C)N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C(C)C
",2.0328,0.787749144832,3.5620457577517426
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CC[NH+](C(C)C)CC1
",1.03654,0.853195604174,3.141658151212871
"C[C@H]1C[C@](C[NH3+])([NH+]2CCC(C(C)(C)C)CC2)CS1
",0.8335,0.7789864988609999,5.724963850894178
"CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3C)ccc1OC
",2.60992,0.938942702833,2.9999519785085766
"CS(=O)(=O)CCNC(=O)Nc1ccc2c(c1)oc1ccccc12
",2.7521,0.7645726651260001,2.0905880569975017
"COc1ccc(-c2nc([C@H]3C=c4cc(C)ccc4=[NH+]C3=O)no2)cc1
",-0.14168,0.7439339678069999,3.7731004609421546
"CC(C)(C)NC(=O)C[NH2+]Cc1ccc(-c2ccccc2)s1
",2.3932,0.875489789649,3.0377458368598087
"Cc1nc(SCC(=O)N[C@@H]2CCC[C@H]2C(N)=O)c(C#N)c(C)c1C
",1.7408400000000002,0.795400075212,3.33816471880896
"COC(=O)[C@H]1CN(C(=O)N[C@H](C)c2ccc(Cl)s2)C[C@@H]1C
",2.9130000000000003,0.8594631747220001,3.4698853898012505
"CN(CC(=O)NC(C)(C)C)C(=O)c1cc(N2CCCC2=O)ccc1Cl
",2.4535,0.890136500765,2.273853991630144
"N#CCc1cccc(C(=O)NNC(=O)NCc2cccc(C(F)(F)F)c2)c1
",2.91568,0.710291245881,2.2330367310687915
"COc1cccc(C(=O)N2CSC[C@@H]2C(=O)N2CCCC2)c1F
",1.9718,0.850078654956,2.828033139751181
"N#Cc1cccc(C(=O)N2CCC([NH+]3CCc4ccccc4[C@@H]3CC(=O)N3CCOCC3)CC2)c1
",1.59408,0.73830767604,4.0067742616319375
"COc1cc(OC)cc(N2CC[C@H]([NH2+][C@H](C)Cc3ccsc3)C2=O)c1
",2.0652,0.8249820355399999,3.945742637619469
"Cc1nc([C@H]2CCC[NH+](CC(=O)n3cccn3)C2)nc2c1CC(=O)N2CCc1ccccc1
",1.21602,0.6241620726039999,4.3659858596253445
"CC(C)CNC(=O)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1
",3.6679,0.742223173604,2.229707929333649
"O=C([O-])c1cccc(CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1
",2.94,0.763954744897,2.421521126286532
"C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CCN(c2nccs2)CC1
",-1.3775,0.7739809940569999,5.045053778680678
"CC[C@@H](CNC(=O)N1CCOC[C@H]1C)c1ccccc1
",2.6105,0.915491631041,2.9279282209546937
"CCN(CC)C(=O)c1sc(NC(=O)c2ccccc2)c(C(=O)OC)c1C
",3.57742,0.7651505394689999,2.0629066292253064
"CCc1cnc(C)nc1N(C)Cc1cnn(C)c1C
",2.0257400000000003,0.846652710006,2.734006635832211
"NC(=O)c1sc2ncccc2c1C1CCC(C[NH2+]CC2=CCCOC2)CC1
",2.5791,0.7470417583300001,3.735398405849706
"CC1=C(C(N)=O)[C@H](c2ccc(OC(F)(F)F)cc2)N2NC=NC2=N1
",1.6037,0.8825855760200001,3.0589708399443416
"CN(C)c1ncc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cn1
",2.6141,0.751803517376,2.5132493130997204
"C[NH+]1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3c(-c3cccs3)c2C1
",3.4066,0.6504163956,4.188717175767634
"Cn1nccc1C(=O)Nc1ccc2c(c1)nc(CCc1ccccc1)n2C
",3.3443,0.5833012454,2.2121425298853588
"CCc1nn(C)cc1CNCc1ccc(N2CCO[C@H](C)C2)[nH+]c1
",1.3115,0.8774054130600001,4.039450925076601
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1
",2.56682,0.6593515296069999,2.1634810475638577
"CS(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)c([N+](=O)[O-])c1
",2.66228,0.630315906297,2.042827203340602
"O=C(C[NH+]1CCC(c2nnc(C3CC3)o2)CC1)Nc1ccccc1F
",1.4871,0.8695568568809999,3.473245466945873
"CC(C)(C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c(O)c1
",3.4221,0.521944394053,2.9997735198720967
"CS(=O)(=O)[N-]c1cccc(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1
",3.6427,0.803032070283,2.7964115046315907
"COc1ccccc1COC(=O)[C@@H]1C[C@H]1C
",2.3944,0.731059114829,2.525524758107025
"CO[C@H](CNC(=O)c1ccc(F)nc1)c1ccccc1
",2.3382,0.852355917863,2.5173411335172737
"O=C(CSc1ccccc1)N(Cc1ccccc1)c1ccccn1
",4.4071,0.5994889805899999,1.945748296947766
"Cc1cc(NC(=O)C2CC[NH+]([C@H](C)CN3CCOCC3)CC2)no1
",-0.06287999999999999,0.811073334185,3.9359659752438247
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O
",1.22574,0.413255869295,5.215024777383794
"O=C(Cn1cnc2sccc2c1=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1
",4.4672,0.428584132987,3.755873647095608
"Cc1ccc(N/C=C(\C#N)C(=O)Nc2ccccc2)c(Br)c1
",4.2156,0.611630298116,2.1714747219510246
"CC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)c1cccc(F)c1
",4.1125,0.7661608159919999,2.7994042459823003
"Cc1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1F
",2.84242,0.66245442389,2.2488769955231724
"COc1cccc(NC2=C(Cl)C(=O)O[C@H]2OC(=O)c2ccccc2)c1
",3.2974,0.8113347993529999,2.823775542198927
"C[C@@H](CO)NC(=O)N[C@@H]1CCSc2ccccc21
",1.9035,0.787613878089,3.047801416689728
"CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3[NH+]=c4ccccc4=C3C2)cc1
",-1.0273,0.762388946902,3.57613754998801
"Cc1ccc(-c2nc3c(s2)[C@H]([NH2+]Cc2ncn(C)n2)CCC3)cc1
",2.38802,0.7935637070389999,3.972087523261025
"CC[C@@H](CNC(=O)C(C)(C)C)NC(=O)C(C)(C)C
",2.0896,0.8122762362639999,2.884420035372811
"Cc1ccsc1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
",3.70642,0.34256618393,2.521737549756244
"CC(=O)N(c1nc(/C=C/C(=O)Nc2ccc(OC(F)F)cc2)cs1)c1ccccc1F
",5.2201,0.485655292246,2.5554575497562446
"Cc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(F)cc3)CC2)c1
",4.68152,0.6191147583869999,2.321744915517506
"Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)[O-]
",2.18012,0.6358848216130001,2.7465095770086805
"CC[C@@H]1CCC[C@H](CBr)C1
",3.5977,0.588833796135,3.1973828622214193
"C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1
",3.8276,0.579784750608,2.422684378183272
"Nc1cccc2oc(NC[C@H]3CCC[C@H]3CO)nc12
",2.2305,0.736764705896,3.4469776738356583
"COc1cccc(C(=O)N(C[C@@H]2C=c3cc(C)ccc3=[NH+]C2=O)c2ccccc2)c1
",0.98772,0.706061933022,3.5807175329956533
"N#Cc1cccc(C(=O)c2cnc3ccccc3c2)c1
",3.33748,0.650171919516,1.9352866176726058
"O=C(CC[NH+]1CCCCCC1)Nc1ccc(Cl)cc1
",2.1275,0.874216376316,3.2232422302378048
"CC(C)n1c(C[NH3+])nnc1SCc1nccs1
",1.3497,0.8416264304209999,3.3351377356867116
"Oc1cccc(-c2cn(C[C@H](O)COC3CCCCC3)nn2)c1
",2.3609,0.855407505818,2.8997822239161546
"O=C(NC1CCN(C(=O)c2cnc3ccccc3n2)CC1)c1ccc(F)cc1
",2.8035,0.755674586857,2.0365494250045426
"COc1ccc([C@@H]2[NH+]=NC=C2Oc2ccccc2F)c(O)c1
",2.0478,0.912310735792,3.663476977556665
"O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NCCc1ccc(Cl)cc1
",3.0756,0.7812939503190001,2.0489501376621964
"COc1cc(Cl)cc2cc(C(=O)N3CCC[C@@H]3c3ccccn3)oc12
",4.4671,0.664420269787,2.8683350763267708
"C[NH+](CCCS(C)(=O)=O)[C@H]1CCSc2ccc(Br)cc21
",1.9354,0.854890675593,4.4266218683599226
"C[NH+]1CCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1
",0.1438,0.45670812395,3.1951811735639284
"C[C@H]1CC(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1
",2.3177,0.8665704181589999,3.2238617408167367
"CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",1.56,0.878340114121,2.8772369081580718
"C[C@@H](Oc1ccc(C=C(C#N)C#N)cc1)C(=O)[O-]
",0.63436,0.733290079499,3.3161803493445543
"NC(=O)c1ccc(NC(=O)c2ccsc2)c(F)c1
",2.2384,0.894085490382,1.9437185029149904
"COc1ccccc1NC(=S)N/N=C(\C)c1ccccn1
",2.8008,0.5131610459839999,2.079980543509093
"COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)C(C)(C)C)CC3)n2)cc1
",3.23192,0.860351159888,2.2437223375620725
"CC(C)C[NH2+]Cc1ccc(Br)cc1-n1ccnc1C#N
",2.22588,0.913904140839,3.807686399787042
"CC(C)CNC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2
",2.0304,0.8691197911509999,2.521882602574532
"Cc1c(Cl)c(-c2ccc(N(C)S(C)(=O)=O)cc2)nc2cc3c(cc12)OCO3
",3.98812,0.6367157222909999,2.5578951926072517
"CC[C@H](Sc1nnc(C2CC2)s1)C(=O)c1ccccc1
",4.1691,0.570114631109,2.8200229148937925
"CNc1nc(SCc2ccc(Cl)c(Cl)c2)ncc1OC
",4.126,0.6346958134,2.3583105756112186
"CC(=O)Nc1ccccc1C[NH+]1CCC[C@@H](c2nc3c(s2)CCCC3)C1
",2.9428,0.861276917882,4.1407089190755
"C[C@@H]([NH2+]Cc1nnc(C(C)(C)C)o1)c1ccccc1Cl
",2.8451,0.936429509761,3.764478167010097
"CCOc1ccc([C@@H]([NH2+]C)c2ccc(C)s2)c(Br)c1
",3.50032,0.865097730179,3.592096281497577
"COc1cccc(C(=O)N(C(C)C)C2CCCC2)n1
",2.8834,0.830943548608,2.2974027896783635
"Cc1ccc([C@H]2C[C@H]2C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)s1
",2.21762,0.924161377482,3.6457968419146143
"CC(C)C(=O)NCCNC(=O)Nc1ccnn1C1CCCCC1
",2.282,0.7037269398229999,2.3423920806661425
"CCn1c([C@@H]2CCCN2C(=O)NCCn2cccc2)nc2ccccc21
",3.4044,0.75049344193,2.9173295239457726
"CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1sc(-c2ccsc2)nc1C
",5.24264,0.556482368199,2.382691568331301
"CCc1cc[n+]([C@H](C)C(=O)Nc2cc(C)ccc2C)cc1
",3.35304,0.841572028979,2.7879350202639963
"CSc1ncccc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1
",3.8006,0.7395227440279999,2.362705165139337
"C[NH+](C)[C@H]1CCC[C@@H](NC(=O)N2CCC(OCc3ccc(F)cc3)CC2)C1
",1.972,0.8274496579620001,3.73600753930201
"C[C@H]1Cc2ccccc2N1c1cc(-n2ccnc2)ncn1
",2.745,0.718534882972,2.975848428324234
"COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3nnn[n-]3)cc2)CC1
",-0.225,0.730398477315,3.0951330624297366
"O=C(NCC(F)(F)F)c1coc(COc2cccc(F)c2)n1
",2.6848,0.8574211210930001,2.3258249965310185
"CCOC(=O)C1=C(C)[C@H](C(=O)N(CC)c2cccc(C)c2)C(C)=N1
",3.27572,0.766403234136,3.218041200353164
"COc1ccc([C@H](C)NC(=O)N2CCC[C@H](OC)C2)cc1OC
",2.5852,0.902758949412,2.76862256797029
"CCn1cc(C(=O)N2CC[NH+](CCC(C)C)CC2)cn1
",0.2898,0.861438549592,3.722720465721108
"C[C@H]1C[C@@H]1COC(=O)CCNC(=O)c1ccsc1
",2.0672,0.8062591773540001,3.0180820863729867
"CC1=C[C@H](C(=O)N2CC[C@@]3(CCCN(CC4CCCCC4)C3=O)C2)N=N1
",3.1460000000000004,0.767143995683,4.3634081438410135
"N#Cc1ccc(-c2cccc(CNC(=O)N[C@H]3CCCC[C@@H]3CO)c2)s1
",3.63708,0.732482256288,3.2017869190755004
"COc1cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)ccc1OC(C)C
",4.9801,0.438383780775,2.268756858499909
"O=C(Nc1ccc([N+](=O)[O-])cc1)c1cnn2c1OCCC2
",1.8261,0.6903655723280001,2.4866882358167857
"O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccccn1)C[C@H]1CCCO1
",3.2931,0.717792596805,2.769874609680457
"CC[C@@H](C)Nc1ncnc(Nc2ccc(C)c(Cl)c2)c1N
",3.97462,0.751828953018,2.6860297152242065
"CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1
",2.4094,0.768250827333,2.174775591999939
"Cc1nc(-c2ccco2)nc(S)c1C(=O)[O-]
",0.69722,0.62256660221,3.194997776047632
"COC(=O)c1ccc(OC(=O)COc2cccc(C)c2C)cc1
",3.07444,0.61922779714,1.801532321050756
"Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/CC(C)C)NC1=O
",3.2206200000000003,0.840200444416,3.3226802065305545
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)n(C)c2ccccc21
",1.536,0.8838370153640001,3.5333099054878883
"O=C(NCc1cccnc1)c1c(-c2ccc(F)cc2)nc2n1CCS2(=O)=O
",1.8015,0.743165527916,2.6402852025972616
"CCn1nc(C)cc1C(=O)N(CC[NH+](C)C)c1nc2c(Cl)cccc2s1
",2.26582,0.701166539459,3.3222141048482765
"COc1cccc2ccn(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c12
",2.4037,0.6488999169799999,3.223271256362855
"Cc1cc(C)nc(SCc2ccc(C(=O)Nc3ccc4cc[nH]c4c3)o2)n1
",4.71234,0.370790247078,2.4576650150924597
"NC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
",0.6622,0.810774028473,1.789369887530377
"COc1ccc2ccccc2c1C[NH+]1CCC[C@@H](c2cn[nH]c2)C1
",2.5340000000000003,0.773715110266,4.192480001749205
"COc1ccc(Sc2nsc(NC(=O)c3cc(C)no3)n2)cc1
",3.24662,0.744483519808,2.5212642484983085
"CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)s1
",3.162,0.641815724453,2.217592126024037
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CC[C@@H](O)C1
",1.2014,0.885905628414,3.401418820100796
"COc1ccc(-c2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)cc1
",4.0882,0.681345477179,1.897530528964701
"Cc1nn(C)cc1-c1cc(C(=O)[O-])n2nc(C)c(Br)c2n1
",0.87264,0.6957528040000001,3.1831334989746805
"O=C(CN1CCN(C(=O)NCC2CCC2)CC1)NC1CC1
",0.3923,0.7877208867100001,2.038421977668154
"CCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",1.3615,0.733959953759,2.034399169768861
"Cc1ccc(CN(C)Cc2ccc(N3CCCC3)[nH+]c2)s1
",3.10282,0.835134887647,3.3162481601547427
"O=C(NCc1ccnc(OCC(F)F)c1)c1ccc([O-])nn1
",0.5191,0.851295207611,3.018193828650777
"O=C1C[C@@H](C(=O)N2CCOc3ccc(F)cc32)CN1Cc1ccco1
",2.1928,0.8588317854790001,2.8898235378652326
"CCn1c(NC(=O)CN2C(=O)COc3ccccc32)c(NC)c(O)nc1=O
",0.3746,0.706639609945,2.791066269530329
"COC(=O)[C@H](C)[C@H](C)[NH2+][C@@H]1CCC[C@H](C)C1
",1.3261,0.745820946037,4.6711720591695824
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2F)cc1
",4.3259,0.829436080745,2.486313282552908
"CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(OC)c(OC)cc2SC)C1
",1.4992,0.736732464693,4.204116883429642
"C[C@H](NC(=O)CSc1nnc(NN)s1)c1ccccc1
",1.7932,0.430912508992,2.591043967525371
"CCCOc1cccc(C(=O)Nc2cn(C)nc2CC)c1
",3.0236,0.8785097257819999,2.1868832553734983
"Cc1ccc(OC[C@H]2CCCN(C(=O)c3c[nH]c(=O)[nH]c3=O)C2)cc1
",1.30282,0.884594382958,2.6802903851025017
"O=C1Nc2cc(I)ccc2N[C@@H]2CCCCC[C@H]12
",3.6041,0.680124922485,3.3393747372605604
"Cc1cc(NC2CCCC2)nc([C@@H]2CCCN2S(C)(=O)=O)n1
",2.23602,0.921313504682,3.051070844979564
"CCC[NH2+][C@H]1[C@@H](Sc2nnnn2C2CC2)CCCC1(C)C
",2.0208,0.87737160235,4.52283863022654
"CCc1ccc(C(=O)c2cc(C)cc(F)c2)cc1
",3.92752,0.720242488797,1.736148041376531
"CCc1ocnc1C(=O)N[C@@H](CO)CC(C)(C)C
",1.7639,0.845454448229,3.339105035372812
"CCc1ccc([C@@H]2CC[NH2+]C[C@H]2CC(C)C)s1
",3.0235,0.838905402165,4.583758511452396
"O=C(Nc1ccccc1)[C@H]1CC(O)=Nc2nc3ccccc3n21
",3.2078,0.7511540169200001,2.7768263111721834
"CCN(CC(=O)Nc1ccccc1OC)c1ncccc1[N+](=O)[O-]
",2.4634,0.618071161547,2.1414920462403053
"CCCCn1cnc2c(cnn2-c2cccc(C)c2C)c1=O
",2.99914,0.735730261548,2.221597798874102
"CC(C)NC(=O)C1CC[NH+](Cc2ccc(Oc3cc(F)cc(F)c3)cc2)CC1
",3.0766,0.7878786936290001,3.235888557320891
"Cc1cc(OC[C@H](O)Cn2cnc3ccccc32)ccc1Cl
",3.43802,0.767735086323,2.507571483051171
"COC[C@@](C)(O)CNC(=O)c1cc(OC)cc(OC)c1
",0.831,0.7872091916830001,2.62567784066977
"C[C@@H](c1ccccn1)[C@@H](O)CCC1CCCC1
",3.5164,0.8244624775839999,3.020847345832303
"CCOC(=O)[C@H](CC)Nc1cc(OC)ccc1F
",2.5879,0.791612629889,2.4469018564089198
"C[S@@](=O)c1ccc(CNCCc2c(F)cccc2F)cc1
",3.0345,0.8218994541399999,2.674145126814372
"COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ncn(Cc5ccc(F)cc5)n4)c23)cc1
",4.807,0.337751486056,2.6334091804692186
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1Nc1nc2ccccc2s1
",5.2871,0.420709722594,2.5149050823304884
"C[NH+](C)CCN(Cc1cccs1)C(=O)c1ccccc1
",1.535,0.8650271443,2.888906078792248
"CN1CCN(C(=O)C2(c3ccccc3)CC2)C[C@]12CCNC(=O)CC2
",1.5311,0.8959132926119999,3.629142535111785
"Cc1cc(C)cc(C2=CCN(C(=O)[C@H]3C[C@@H]3C)CC2)c1
",3.57514,0.783740471418,3.0975169732550274
"COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccncc2)c1OC
",3.5374,0.736315111693,2.8812781369495437
"CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
",3.4524,0.892405124377,1.774416673706302
"Cc1ccc(C2=C[C@@H](C(=O)N3CC[NH+](C)CC3)N=N2)cc1C
",0.8356399999999999,0.877780540308,4.4780777928703825
"c1ccc(C[NH+]2CCC([NH2+]C3CCCC3)CC2)cc1
",0.7399,0.8103167289929999,4.375159064982007
"C/[NH+]=C(/NCC(C)(C)c1ccccc1)N[C@@H]1C[C@@H]1C
",0.6182,0.558491319835,3.883647603905589
"O=C(Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCO[C@@H](c2cccc(F)c2)C1
",3.3831,0.613383454182,2.7460490771204835
"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21
",2.6552,0.739288179384,2.1701967971559686
"C[C@H]1CN(C[C@@H]2CN(C(=O)c3ncccc3F)C[C@@H]2CO)C[C@@H](C)O1
",1.0104,0.8893637381530001,3.7520870663561863
"CCCn1c([C@@H](C)[NH3+])nc2cc(Cl)ccc21
",2.4026,0.877344416592,3.167768679134824
"COc1cccc(/C=N/NC(=O)c2cccnc2)c1O
",1.5597,0.658568378446,2.0717449451890086
"COc1cc(C)c(Br)cc1S(=O)(=O)Nc1ncccc1C
",3.27034,0.88097167573,2.219098681160913
"CCC1(CC)NC(=O)N(C[C@H](O)c2ccc(Cl)cc2)C1=O
",2.484,0.8201639750830001,2.8325418330519323
"O[C@H](Cc1nc2ccccc2s1)c1ccc(F)c(Cl)c1
",4.3649,0.746531995264,2.5430779756225377
"COc1ccc(NC(=O)Nc2nnc(CCc3ccccc3)s2)cc1
",3.9759,0.6776307628389999,1.9030670422883365
"O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNc1ccccn1
",4.2181,0.319823462012,2.2038960607102176
"COc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1
",3.4258,0.7834117534460001,2.4851081633807546
"C/[NH+]=C(/NCC1CC[NH+](C)CC1)N[C@@H]1CCN(c2ccccc2)C1
",-1.5644,0.422367660581,4.381540050733554
"CC[C@H](NCc1ccc(F)cc1F)c1nccs1
",3.6622,0.87080742721,2.7205284516624038
"O=C(/C=C/c1cnc2ccccc2n1)NCc1cccnc1
",2.3544,0.749641814532,2.181515073163089
"O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(F)c(F)cc1Cl
",4.0451,0.739611800308,2.016541961838021
"Cc1ccccc1CNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.02852,0.820710657786,1.8743051826172417
"CC(C)NC(=O)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1)C(C)C
",3.1563,0.557329488312,3.0778590822140632
"Cc1cccc[n+]1[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1
",3.32482,0.777839874508,2.888602764541483
"O=C(C[C@H](O)c1ccccc1)NC1c2ccccc2Oc2ccccc21
",4.1216,0.719268406257,2.662696932852654
"CCc1nn(C)cc1CN[C@H](CO)Cc1c[nH]c2ccccc12
",2.157,0.628316539621,2.991783403333752
"CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",1.6127,0.713822551012,4.467174196674363
"Cc1c(C(=O)N[C@H]2COc3ccccc32)sc2ncn(C)c(=O)c12
",2.16692,0.7777539864040001,2.9165989970813233
"COc1ccc(-c2csc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)n2)cc1C
",4.05802,0.5596772990559999,2.677537121007603
"C[C@H](CNC(=O)c1cccc(NC(=O)[C@H]2C[C@H]2C)c1)Nc1ccccc1
",3.5115,0.698512913422,2.8820537556437884
"CC(=O)N1CCC(C(=O)NCc2cnn(-c3ccccc3)c2)CC1
",1.747,0.937596708733,2.0245652454615897
"COC[C@@H](C)N1CC[NH+](CC2(CN3CCOCC3)CCCCC2)CC1
",0.5045,0.735721588202,4.100737868739838
"COC(=O)CNC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1
",3.0859,0.67077762427,2.77440969136015
"COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cnccc4o3)c(O)c2)c1
",3.8649,0.514770821249,2.3671112607241898
"CC[NH2+][C@H](COCC)[C@@H]1CSCCS1
",0.8234,0.7512665593619999,5.121590399919362
"O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1
",3.8967,0.5830798140810001,2.943744540282987
"O=C(Cc1cn2ccsc2n1)N1CCSCC1
",1.5137,0.8355000728380001,2.7017770433790176
"Cc1n[nH]c(C(=O)Nc2ccc(N(C)C)cc2)n1
",1.43142,0.866317764706,2.4128981952226844
"Cc1cc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)c2cc(Br)ccc2n1
",4.51262,0.5657394914930001,2.5898006266793203
"Cc1ccc([C@H]([NH3+])[C@@H]2CCOC3(CCCC3)C2)cc1F
",3.15652,0.873843913991,4.313158417380127
"O=C(CC[C@H]1CCCCO1)N1CCOC[C@H]1C1CC1
",1.9731,0.7857052773280001,3.2185538976118817
"Cc1noc(C)c1Cc1nn2c(-c3cc(CC(C)C)nn3C)nnc2s1
",2.98044,0.530581851176,3.0548882881991712
"CCc1cc(N2CCC[C@H](CO)C2)nc(-c2ccncc2)n1
",2.3097,0.939667748462,2.7999071973368856
"FC(F)(F)c1ccccc1-c1ocnc1CCl
",4.0992,0.73236031268,2.6856302479616687
"COc1ncccc1NC(=O)N[C@H]1CCS(=O)(=O)C1
",0.3988,0.855589912549,2.7319078925280564
"Cc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2ncnc(NC3CC3)c12
",4.5552199999999985,0.590417791626,2.5030571270113207
"COc1ccccc1C[C@@H](C)N(C)C(=O)[C@H](C)NC(C)=O
",1.6092,0.873899532947,2.8586823907033505
"O=c1cc(N2CCN(Cc3nc(-c4ccco4)no3)CC2)c(-c2ccccc2)n[nH]1
",2.4021,0.5408858743899999,2.5910825029196958
"Cc1ccc(-n2nnnc2N[C@@H]2CCO[C@]3(CCSC3)C2)cc1
",2.43732,0.931594622303,4.1295437667177035
"Cc1ccc(-c2ncco2)cc1NC(=O)c1n[nH]c2c1CCC2
",3.11412,0.7683336166820001,2.541360898117347
"O=C(CCSCc1ccccc1F)NC1CCCCCCC1
",4.6781,0.736166103055,2.0049558091098336
"COc1ccc(/C(C)=N/NC(N)=[NH2+])cc1OC
",-0.9088,0.376283949306,2.63924985943253
"COc1cc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(F)c4)C3)n2)cc(OC)c1OC
",3.73042,0.575449473629,2.857194042426265
"O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)NNC(=O)c1ccccc1
",0.094,0.703816069333,2.1416322768924565
"CC(=O)C1=C(C)C(C(=O)CSC2CCCC2)=N[C@H]1C
",2.9799,0.769257566163,3.652793730420207
"CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1c[nH]nc1C(C)(C)C
",3.947,0.845253762799,3.494049437299786
"CC1=NC(=O)[C@H]2C(=N1)OC(N)=C(C#N)[C@@H]2c1cccc(Cl)c1Cl
",2.77438,0.837365232003,3.935035136651608
"C[C@H]1CCC[C@@H]1NC(=O)NC[C@@H](C)Nc1ccccc1
",2.9748,0.7659485152459999,2.9743348926957416
"C[C@@H]1CCCC[C@@H]1[NH2+]CCn1ccc2c(Cl)cccc21
",3.4368,0.8726617056829999,3.9746181693003613
"C[C@H](C(=O)Nc1cccc(F)c1)[NH+]1CCC(COc2ccccn2)CC1
",1.9216,0.834491701645,3.674327637306096
"Cc1cccc2c(CCNC(=O)NC[C@@](C)(O)c3cccs3)c[nH]c12
",3.28722,0.5369715937740001,3.0926756505412887
"CCc1nnc(NC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)s1
",4.0496,0.767493755036,2.248440496297711
"C[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3F)c2C#N)C1
",4.27508,0.856012877938,2.7041548631239625
"Cc1nn(C)cc1-c1cc(C(=O)Nc2ccc(OCc3ccccc3F)cc2)n[nH]1
",4.08902,0.487177531686,2.3677609737042005
"COC(=O)c1cc(C[NH+](C)[C@H](C)CN2CCOCC2)oc1C
",0.11002,0.7760526669210001,4.045728322738068
"CN(C)S(=O)(=O)C[C@@H](O)c1ccc2c(c1)OCO2
",0.3401,0.8751795883429999,2.9537247763461245
"COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(Cl)c1
",4.4335,0.6092760053630001,2.69281303275738
"Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CC[C@@H](C)[C@H](O)C2)c(C)c1
",1.50956,0.8326473242910001,3.1073784843877936
"COc1cc(C(=O)Nc2nc3c(C)cccc3s2)cc(Cl)c1OC
",4.52762,0.7079767720379999,2.052295949799433
"Cc1ccc(CNC(=O)N[C@H](C)[C@H](C)N2CCOCC2)c(N(C)C)c1
",1.96942,0.829731192211,3.2031281574272787
"Cc1c(C(=O)N2CCC3(CC2)C(=O)NCCC[NH+]3C)cnc2ccnn12
",-0.95288,0.723276024907,4.613407564774311
"COc1cccc(CNC(=O)CNC(=O)c2[nH]nc3c2COCC3)c1
",0.5372,0.723083023257,2.6105204669458733
"CC(=O)Nc1ccccc1C[NH+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1
",2.127,0.738004334436,3.8773462006406714
"CCOCCC(=O)Nc1cc(C(=O)[O-])ccc1Cl
",1.0686,0.794993990889,2.3777086755994485
"C[C@H]1CC[C@]2(CC(=O)NC(=O)[C@@H]2c2cccc(Cl)c2)C1
",3.2765,0.7937094521510001,4.005215118039622
"CCc1c(C)[nH]c2cc([C@H]3CCN(Cc4ccccc4F)C3)nn2c1=O
",3.02202,0.775049079126,3.246514888865347
"CS/C(N)=[NH+]\NC(=O)CCC(=O)Nc1cc(C)ccc1C
",-0.18836,0.355422914979,3.0339982763026154
"CC(C)Oc1ccc(CCNC(=O)[C@@H]2CCCN2C(N)=O)cc1
",1.6756,0.84314920103,2.471851016970115
"CC[NH+](CC)C1([C@H](O)Cc2ccccc2Br)CCCC1
",2.59,0.814754813291,4.057430954222884
"C=C(Br)CN1CC(C)(C)C1(C)C
",3.0154,0.699364980119,3.777063099869375
"CCC[NH+]1CCC[C@H](NCC(C)C)C1
",0.6893,0.677595133667,4.896895814120546
"COc1cccc(CN2CCC[C@@](O)(C[NH2+]C3CCCCCC3)C2=O)c1
",1.8349,0.765102104507,3.5505559449984063
"COc1cc(C(C)=O)ccc1OCC(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",0.991,0.752305591157,4.897082297049714
"C[NH+]1CCN(c2ncc(CN3CCN(C[C@H]4CCCC[NH+]4C)CC3)cn2)CC1
",-2.0039,0.647693141225,4.8774975746497375
"COc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)c([N+](=O)[O-])c1
",2.6638,0.507079121491,4.00149126646806
"CC(C)(C)c1ccc(N2CCC(NC(=O)CCC(=O)c3ccc4c(c3)OCCO4)CC2)cc1
",4.5034,0.627793831811,2.324779997934945
"CCCOc1ccccc1C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
",3.6695,0.8212084755750001,2.703022279526083
"CC(C)[C@@H](NC(=O)CS[C@@H]1N=NNN1c1ccccc1Cl)C1[NH+]=c2ccccc2=[NH+]1
",-1.3703,0.446752695373,4.9302192047471705
"Cc1ccsc1CNC(=O)N[C@@H]1CCCC[C@H]1C(=O)[O-]
",1.16442,0.885423887185,3.4940658293988838
"COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(F)c(F)c2F)CC1=O
",3.1041,0.8377451456470001,2.5344248680753267
"C[C@H](CCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2S1
",4.6034,0.772693210626,2.928467104683577
"Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)Nc4c(F)cccc4F)cc3C2)cc1
",4.6642199999999985,0.57150975857,2.2251709731651665
"[NH3+]Cc1cncc(-c2cccs2)c1
",1.5519999999999998,0.775494571171,2.993750276324617
"C/[NH+]=C(/NCc1cccc(NC(C)=O)c1)N[C@H]1CC[C@H](SC)C1
",0.6747,0.480178978411,3.8789185516980993
"COc1ccc(OC)c(CNC(=O)c2ccc(N3CCSc4ncccc43)s2)c1
",4.3341,0.605256426192,2.6513918445981477
"Cc1c(C=O)ccc2c1cnn2C
",1.69422,0.621443553322,2.543805134624209
"COc1ccccc1CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])O1
",-0.3486,0.802114646972,3.254411250826278
"CCc1nc2n(n1)CCC[C@H]2NC(=O)Nc1cc(OC)ccc1Cl
",3.1591,0.8755732589120001,2.9639100830541736
"C[C@H](NC(=O)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1)C(N)=O
",1.3123,0.687270267252,3.9081553485468543
"COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)c1
",4.9455,0.492632452751,2.094936583124202
"O=S(=O)(NCCc1ccccn1)c1cc(F)cc(F)c1
",1.8808,0.922421067916,2.0693215646222067
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2noc(C3CC3)n2)c(C)c1
",2.50584,0.8447990190019999,2.8796938998561816
"COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)S5)CC3)cs2)cc1
",4.2094,0.550129593753,2.9208213689938667
"CCCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F
",3.6697,0.6833616035150001,3.077724222312959
"CC[NH+](CC)CC(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1
",0.5337,0.8424009577789999,3.107287369127679
"O=C(NC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)C1CCCCC1
",2.4711,0.853483071126,2.237601701482994
"CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NC[C@H](O)c2cccc(F)c2)C1
",2.6224,0.8559201518780001,2.863243751144841
"CCCN[C@@]1(C#N)CC[C@H](N2CCO[C@H]3CCCC[C@@H]32)C1
",2.44428,0.8638128297490001,4.089913815590996
"O=S(=O)(c1cccnc1)N1CC[C@@H](Nc2ccccc2)C1
",1.9567,0.942838270216,2.41227203813589
"Cc1cc(CS(=O)(=O)CC(=O)N[C@@H]2CCCc3ccccc32)on1
",2.0916200000000003,0.8972591019570001,2.922864381696707
"Nc1cnn(CC(=O)NCCO)c1
",-1.4262,0.565787874634,2.3424551346242115
"CCOc1ccc(Br)cc1CNc1ccccc1C
",4.76832,0.8190004069399999,1.7281976614732353
"Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1
",4.65272,0.8040384681039999,3.0729318920484747
"O=C(CCCn1ccnn1)Nc1cccc(I)c1
",2.3016,0.838190482636,2.280391461494874
"COCC[S@](=O)Cc1cccc(NC(=O)c2cc(C)cc(F)c2)c1
",3.2815199999999995,0.8204070948559999,2.7458913284110995
"Cc1nc2cc(NC(=O)C(=O)NC[C@@H]3CCC[NH+]3C)ccc2o1
",-0.13198,0.709721469674,4.147885415603425
"CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NC(=O)CCl
",3.0521,0.79662266134,3.377003373500031
"Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3cc(Br)ccc3n2)cc1
",4.42482,0.521136386528,2.1389864995816907
"CCC([NH3+])(CC)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
",1.781,0.875428746806,2.934004179872728
"CC[NH+]1CCC[C@H](CNC(=O)N[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)cc2)C1
",1.2258,0.712419503947,4.59572511763931
"CCCNC(=O)[C@@H]1CCC[NH+](Cc2cc3cc(OC)ccc3o2)C1
",1.7625,0.854306678529,4.030699691795838
"CCc1nc2c(s1)[C@H](N[C@H](C)c1ccc(C)c([N+](=O)[O-])c1)CCC2
",4.65032,0.604426696962,3.4384039098360715
"CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H]3CN(C)CCO3)n2)o1
",1.3083,0.839678378097,3.0878587491328364
"Cc1cc(N2C[C@H](C)O[C@@H](C)C2)n2c(nc3ccccc32)c1C#N
",3.2812,0.6786251466769999,3.333309292425388
"O=C(Nc1ccc(F)cc1OCC(F)F)N1CC[C@]2(O)CCCC[C@H]2C1
",3.6285,0.826564072808,3.338824567126081
"CCc1cccc(CC)c1NC1=[NH+][C@@H](CC)CS1
",2.1853,0.8733631726369999,4.03775379102892
"CC[C@@H](C)[C@H](C(=O)COC)C(=O)OC
",1.0372,0.4832670892230001,3.266229246073209
"CCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C)cc3)cn12
",4.27412,0.582662269094,2.192077620043529
"C[C@@]12CC3CC(C(=O)C4=CCCCC4)(C1)C[C@](C)(C3)C2
",5.0525,0.6589460965039999,5.3938910300709395
"[NH3+]Cc1ccc(S(=O)(=O)N(CC2CC2)CC2CC2)c(F)c1
",1.3783,0.835093903654,2.9592751993795385
"CC1=C[C@@H](c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)o2)N=N1
",4.45292,0.844279996073,3.5417281804316545
"CCOc1ccccc1CC(=O)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1
",3.1323,0.8432308117730001,4.04180596587924
"Cc1cc(C[C@H](C)N[C@H]2C[C@H](C)[NH+](C3CC3)C2)n(-c2ccccc2)n1
",1.90942,0.8481224634119999,4.545122379775161
"CC[C@H](C)C[C@@H](C)NC(=O)CNC1=NS(=O)(=O)c2ccccc21
",1.666,0.8331690241040001,3.216410960827432
"Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc4ccccn34)c2C)cc1
",4.42026,0.36575182168,2.266762725074784
"O[C@H]1[C@H](n2cc(-c3ccccc3F)nn2)c2ccccc2C12CC[NH2+]CC2
",1.6431,0.731720200615,4.5791908869067095
"C[C@H]1SCCN(C(=O)c2c[nH]c3ccccc3c2=O)[C@@H]1C
",2.4941,0.8793915345799999,3.260158578075301
"CC(C)c1noc(CN2C(=O)N[C@@]3(CCSC3)C2=O)n1
",1.1205,0.851802858039,3.768132376790594
"COc1ccc(NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)cc1
",1.8904,0.419341642052,2.2065013864134446
"CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(N)=O)cc1
",2.3941,0.796581987007,2.2107932175667195
"CC[C@]1(CCc2ccc(OC)cc2)CCC[NH2+]1
",2.1338,0.8326346560150001,3.7493790719121916
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",1.118,0.8283921934,3.329932249498889
"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]Cc1ccccc1Cl
",0.9078,0.795216734134,5.091005587590544
"CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nc2ccsc2c1=O
",3.2649,0.641627838873,3.0713420978552524
"CCO[C@@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
",2.8893,0.627637745734,2.5511490786194315
"O=C(Cc1cccc(F)c1F)Nc1cc(Cl)ccc1F
",3.9385,0.8827322253640001,1.8456517394473817
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccc(SCC#N)c2)C1
",1.44148,0.8158303149889999,3.9517542196693913
"Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)NC(C)C)CC2)c1
",1.15442,0.7992960610430001,2.1649281592535647
"O=C(NC1CC1)[C@H](c1ccccc1)N1CCC[C@H]1C[C@H](O)c1ccccc1
",3.5944,0.7696000247370001,3.186788908410467
"N[C@H](c1cc(F)ccc1[N+](=O)[O-])C(F)(F)F
",2.296,0.488699443744,2.8757945106204112
"CCOc1ncccc1CNC(=O)NCc1nccc2ccccc12
",3.0279,0.717379504393,2.22269507179308
"CCc1onc(C)c1NC(=O)[C@H](C)Oc1ccc(C)cc1Br
",4.02234,0.8359629669140001,2.872384889644577
"CCOCC[NH+](C)[C@H](C)C(=O)N1CCC(C(N)=O)CC1
",-1.35,0.60055472276,4.0247426609007135
"CCOc1ccc(CO/N=C(/N)c2ccc(N3CCCCC3)nc2)nc1
",2.7027,0.464725435366,2.4654661291397737
"C[C@@H]([NH2+]C[C@@H]1CC[C@H](C(=O)N(C)C)O1)c1c(F)cccc1F
",1.225,0.8991527783040001,4.357066422102397
"C/C(=N/NC(=O)[C@H]1C=C(c2ccccc2Cl)N=N1)c1ccc([N+](=O)[O-])cc1
",3.9639,0.462367015566,3.3223701258747913
"C[C@@H](C(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1)c1c(F)cccc1F
",3.3354,0.623960617583,3.2106873248011123
"Cn1cc(S(=O)(=O)N2CCC[C@H]2Cn2ccnc2)cn1
",0.4699,0.8386133136839999,3.110539514084077
"CCOc1cccc(-c2cc(COc3cccc(N)c3)n[nH]2)c1
",3.6366,0.664065008624,2.2687507947878416
"C[C@H]1C[C@@H](C)C[NH+](CCCNC(=O)C(=O)Nc2c(F)cccc2F)C1
",0.9704,0.552937304887,4.30258848169429
"COC(=O)c1ccc(NC(=O)CCc2c(F)cccc2F)cc1
",3.3227,0.844791357656,1.758938090281525
"N#Cc1cccc(/C=C/C(=O)N2CCCCC[C@@H]2c2ccncc2)c1
",4.11038,0.765318023849,2.7617332322804082
"Cc1ccc(CCC2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1
",2.53632,0.891193226593,2.6733497567168034
"NC(=O)CCCOC(=O)[C@H]1C[C@]12CCCc1ccccc12
",2.0893,0.668448999324,3.6089461209633686
"Cc1ccncc1NC(=O)N[C@H](C)COc1ccc(F)cc1
",3.11812,0.880181489236,2.449640820165669
"COc1ccccc1OCCSC(=[NH2+])N1CCOCC1
",0.2545,0.491265525907,2.6919884744365303
"COc1ccc([C@@H](NC(=O)Cc2ccc(C)cc2)C2CCOCC2)cc1
",3.83022,0.8317546587369999,2.47988456038302
"C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+](C)Cc1cccs1
",1.6266,0.8301302574860001,3.6271172042500215
"CC(=O)[C@@H](C)CSc1nnc(COc2ccc(F)cc2)o1
",3.1049,0.7228664570450001,2.808067942981255
"CC(=O)N[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc(C(C)=O)cc1
",1.01,0.763270025389,3.761971560082317
"Cc1csc(NC(=O)c2sc(-c3ccccc3F)nc2C)n1
",4.27484,0.7465819800229999,2.165422612769884
"C[C@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](CCO)C1
",2.3691,0.825989305755,3.1361961110042595
"Cc1ccc(-n2c(C)cc(/C=N/NC(=O)COc3ccccc3)c2C)cc1C
",4.24008,0.496644275027,2.12114873258866
"CC[C@@H]([NH2+]CC1(CS(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
",2.8327,0.815626958539,4.016883229813066
"Cc1ccccc1-c1cc(NC(=O)c2ccc(N3CCCC3)nc2)n(C)n1
",3.64302,0.7502800245710001,2.2009892754474887
"CCCOc1ccc(C[NH+]2CC[C@@H]3OCCC[C@@H]3C2)cc1OCC
",2.4579,0.830791838775,4.233368396378187
"CC[C@H](C)Sc1nc2cc(Cl)ccc2n1C
",4.1173,0.7381887529440001,2.660527420393564
"CCC(=O)[C@H](C)N1CC(=O)N2CCC[C@@H]2C1=O
",0.1872,0.7226074482260001,3.391971262288516
"C[C@@H](NCc1ncccc1F)c1cc(F)cc(F)c1
",3.3497,0.9004858159639999,2.6984576748212348
"C#CCOCOCC#CC[NH+]1CCCCC1
",-0.3175,0.405251216235,4.77128497289334
"CC(C)(C)OC(=O)N1CC(Cc2ccc(C(=O)[O-])cc2)C1
",1.4595,0.853202131911,2.4966477413112913
"C[C@H](NC[C@H](c1ccco1)[NH+](C)C)C(=O)Nc1cccc(F)c1
",1.2211,0.7275633362010001,3.747171366047212
"C[C@H](O)CNC(=O)N[C@H]1CCOC1
",-0.5447,0.579077408869,3.083799948851436
"CN(Cc1cccc(Cl)c1)C(=O)Nc1cccc(C(=O)NC2CC2)c1
",3.8961,0.824215324649,1.8892294779348848
"COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1
",2.2807,0.930579456861,2.488668958558007
"CCn1ncc2c(C(=O)O[C@@H]3C[C@@H](C)OC3=O)cc(-c3cccs3)nc21
",3.0405,0.648304347802,3.4323125573291384
"CCC[NH+]1CCC(Cc2noc(C3CCS(=O)(=O)CC3)n2)CC1
",0.6092,0.864048261602,4.015018793952854
"Cc1cccnc1CN1CCN(c2[nH+]ncc3ccccc23)CC1
",2.07452,0.744327239516,3.0341359459185124
"CCN1CCN(C(=O)CCc2cn3ccccc3n2)[C@H]2CS(=O)(=O)C[C@H]21
",0.5966,0.795755852261,3.495475343191925
"COC[C@H](C)N1CC[NH+](C/C=C/c2ccccc2OC)CC1
",0.9438,0.8239839349160001,3.973035219314906
"CCn1c([C@@H]2C=C(NC(=O)Cc3ccccc3Cl)N=N2)cc2c(OC)cccc21
",5.0304,0.59544146375,3.4099883816898897
"O=C(OCC1CC1)c1ccc(Cn2cc(Br)cn2)o1
",2.8537,0.78758428749,2.458064328139903
"O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)[C@H]1Cc2ccccc2O1
",2.8474,0.736032514958,2.7949502548840237
"C=CC[C@@H](C)[C@H](C)[NH2+][C@@H]1CCCN(c2ccn(C)n2)C1=O
",1.0796,0.808114352157,4.721446313995025
"CCOCCNC(=O)NCCc1cc(Cl)cc(Cl)c1
",2.8716,0.7552555064830001,2.03831251391639
"CS[C@H](CO)[C@H](C)Nc1cccc(F)c1C(C)=O
",2.5526,0.779175674496,3.495309278680677
"Cc1cc(F)cc2c1N(C(=O)c1cccc(F)c1F)CCC2
",4.005319999999998,0.751842511756,2.2949253748412346
"C[C@H](CNc1snc(Cl)c1C#N)[NH+]1CCN(c2ccccc2)CC1
",1.87368,0.857680179591,4.175773333103357
"COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC[C@@H]3C)sc3c2CCC3)c(OC)c1
",2.9021,0.591117092637,3.8981083317710894
"CCCCNc1ncnc(N)c1[N+](=O)[O-]
",1.179,0.435216901478,2.3290381844699564
"C[NH+]1CCN(CCc2ccc(NCC(C)(C)C)cc2)CC1
",1.5174,0.865229757866,3.2849348850997053
"O=C(NNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-])c1ccccc1F
",2.7465,0.428333636422,2.407758230340836
"COc1ncnc(N[C@@H](C)c2cccc(F)c2)c1[N+](=O)[O-]
",2.7056,0.6696983902100001,2.7970281237122703
"CC(=O)N1CSC[C@@H]1C(=O)NCC(C)(C)[NH2+][C@@H](C)c1ccccc1
",1.1272,0.818600650021,3.957486009825635
"C[NH2+][C@@H](c1ccn(Cc2cccc(C)n2)c1)C(C)C
",2.13012,0.878953875135,3.893803973805269
"CC(C)[C@@H](C)NC(=O)N(C)CC(=O)N1CCOCC1
",0.5311,0.827144310867,2.7305492995117486
"C[NH+](CC1(c2ccc(Br)cc2)CC1)C1CCN(C(N)=O)CC1
",1.5385,0.841348130574,3.9234380296193567
"N#C[C@@H]1CCC[C@H]1[NH2+]CCCC(=O)NC1CC1
",0.30088000000000004,0.666415145849,4.354062357606241
"CCOc1ncccc1C(=O)N[C@@H](C)c1c(C)noc1C
",2.57614,0.91285193894,2.8294663199987418
"COc1ccc(C/[NH+]=C/c2cccn2-c2ccc(Cl)cc2)cc1
",2.839,0.712795154323,2.8451723791736043
"CC1CCN(C(=O)[C@@H](C)O/N=C(/N)c2ccc(N3CCCCC3)nc2)CC1
",2.3558,0.486978680711,2.9414302315585785
"Cc1ccc(CCC(=O)N2CCN([C@H](C)C(=O)N3CCCC3)CC2)cc1
",2.08272,0.813854302692,2.4058793379297967
"CN(CCCCNC(=O)c1cccc2cc[nH]c12)c1ccccc1
",3.8143,0.630087506642,2.1531004962977107
"CCO[C@H]1C[C@H](NC(=O)NC2CCN(c3cccc[nH+]3)CC2)C12CCC2
",2.1164,0.849405189349,4.711057374610244
"CNC(=O)c1cccc(NC(=O)COC(=O)c2cccc(OC)c2)c1
",1.8503,0.786730992452,1.7309659614513675
"COC(=O)[C@H]1CN(c2cncc(OC(C)C)n2)C[C@H]1C
",1.5091,0.7858691741680001,3.4410828473808994
"CC(=O)c1cccc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccn2)c1
",2.6109,0.719621863374,3.619600981435651
"CC[C@@H](C)C[C@@H](C)NC(=O)N[C@@H](C)CO
",1.4911,0.635835250153,3.234162929281688
"COc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccccc2)c(OC)c1
",2.5197,0.825814636601,2.271770088457023
"Cc1cc(C(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c(C)o1
",2.13658,0.847210501055,2.2001916753093127
"C[C@@H]1CN(C(=O)CCNC(=O)c2cc(-c3ccccc3)on2)C[C@@H](C)O1
",2.0973,0.889348642973,2.9427275261441075
"CN(C(=O)C[S@](=O)c1cccc(F)c1)C1CC1
",1.5541,0.8259121474400001,3.0421241678100825
"O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CC[NH+]2CCC[C@@H]2C1
",1.9797,0.6910150932410001,4.432359596730841
"CCC(=O)N(C)[C@@H]1CCc2ccccc21
",2.5423,0.7216861601510001,2.5584230029100894
"Cc1ccccc1SCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1
",4.65102,0.589459717989,2.938100576577352
"CC[C@@H](C)[C@@H](C(=O)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccccc1
",4.8902199999999985,0.758954481242,2.8485863631097814
"COc1cc(NS(=O)(=O)c2cccc(C(C)=O)c2)cc(OC)c1OC
",2.7158,0.755249150665,1.940624539344064
"CC(=O)c1ccc(NC(=O)NCCCOC2CCOCC2)cc1C
",2.90482,0.588690307752,2.248902034759249
"N#CCCCCO[C@H]1CCC[C@H]([NH3+])C1
",1.24998,0.682136889825,4.08678770761167
"Cc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)c(C)c1
",2.12734,0.84783195258,2.2651800687425183
"CCS[C@@H]1CC[C@H]([NH+](C)Cc2nnc3n(C)c(=O)c4ccccc4n23)C1
",1.2701,0.741374195454,4.528137710304455
"O=C(CN1CCO[C@H](c2cccc(F)c2)C1)NCc1cccc(Cl)c1
",3.1688,0.8753116900650001,2.5149389224806167
"Cc1nnc(NC(=O)[C@@H]2CCCO2)s1
",0.96402,0.805996081849,2.7365817335345732
"CC(C)CCN1C(=O)C(=O)c2cc(Br)cc(F)c21
",3.1636,0.7924911638950001,2.376418310607301
"C[C@H]([NH3+])c1nc(-c2ccncc2)no1
",0.4345,0.7620271297579999,3.3731967335345736
"Cc1cc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ncn1
",3.08052,0.5399768414580001,2.278770236970354
"O=C(Nc1ccc(-c2csnn2)cc1)Nc1cc(Cl)nc(Cl)c1
",4.5509,0.637389098387,2.4212866261206862
"O=C(CNC(=O)c1ccccc1)Nc1cccc(N2CCCCC2=O)c1
",2.572,0.866963653529,1.8329119510021223
"CC1CCN(S(=O)(=O)c2ccc3c(ccn3CC(=O)NCc3ccco3)c2)CC1
",2.9713,0.6642661867849999,2.354944995663949
"CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)[O-])C1=O
",1.177,0.6216917747649999,3.1830441869998296
"C[C@H]1CCCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC[C@H](C)[C@H]4C)cccc23)[C@H]1C
",4.458,0.622194432812,3.6630516784695852
"COc1cccc([C@H]2C(C#N)=C(N)N3C(=O)CCSC3=C2C#N)c1
",2.18696,0.889040630624,3.2781023502251063
"Cc1nc(C)c([C@@H](C)N(C)C(=O)Cc2ccc[nH]2)s1
",2.85014,0.927106880537,3.2993813043847044
"C[C@H](CNC(=O)NC[C@@H]1CCC[C@H](O)C1)c1ccc(F)c(F)c1
",2.9186,0.7722551131990001,3.227137501351013
"C[C@H]1CCc2c(sc(NC(=O)c3ccc(C(F)(F)F)cc3)c2C#N)C1
",5.0156800000000015,0.7800582118260001,2.6866546415441626
"CCOc1cc(CNC(=O)NCC(=O)Nc2cccc(F)c2)ccn1
",2.0573,0.718659600469,2.0649764799469548
"Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1)C(C)C
",3.47352,0.759768568075,3.1639411297423496
"CN(CCNS(C)(=O)=O)Cc1ccccc1C#N
",0.53928,0.8321492567800001,2.2291394448302193
"CC(C)(C)OC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(Cl)nn2)C1
",1.4504,0.91737061652,3.7816125567315897
"CCn1c(=O)n(CCC(=O)Nc2nc(C)c(-c3nc4ccccc4n3C(F)F)s2)c2ccccc21
",5.02842,0.328386783849,2.7237014753767395
"Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
",4.7057,0.649717964512,2.8911662797209434
"COC[C@H](NC(=O)c1cc(OC)c(OC)cc1C)c1ccco1
",2.7227200000000003,0.8453928964899999,2.6492180842778077
"CCN1C(=O)[C@H](CC(=O)Nc2cccc(Br)c2)N(NC(=O)c2ccccc2)C1=S
",2.9403,0.622783239526,2.8230141462867384
"C[C@H](CCl)CS(=O)(=O)N(CC1CC1)C1CC1
",2.0655,0.664042223899,3.3594394583556024
"CC[NH+]1CCC[C@@H]1CN(C)c1nc(C2CC2)c(C=O)s1
",1.3364,0.8135046853650001,4.930876268959322
"C[C@H]1CC(C(=O)N2CCC[C@@H]2C(=O)N(C)C)C[C@H](C)O1
",1.2692,0.775053420852,3.4022091167173336
"C[C@@H](CCc1ccccc1)[NH2+]C[C@]1(O)CCOC1
",0.7225,0.794825489453,3.937994559745768
"Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)C(C)C)cc2c1
",3.28232,0.782039822523,2.2502026647480715
"CS[C@H]1CC[C@@H](NC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)C1
",2.83878,0.866264635645,3.4569339190755013
"CCCCN(CCO)C(=O)Nc1cc(C)ccc1C
",2.92974,0.8223454521179999,1.9533578192641627
"NC(=O)c1ccc(/C=C/C(=O)N(Cc2ccncc2)C[C@H]2CCCO2)cc1
",2.4015,0.763878644605,2.7483373167810488
"CCS[C@H]1CCCC[C@H]1NC(=O)NCC(=O)N1CCc2ccccc21
",2.9392,0.839906987342,3.227101819634637
"CCc1noc(CS(=O)(=O)[C@H](C)C(=O)Nc2cccc(C)c2)n1
",1.88242,0.868672792783,2.8051373493876994
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)Nc1ccc(F)cc1
",2.3672,0.77578054654,3.5244215891950916
"CC(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2F)cc1
",3.2924,0.6735896250010001,1.9701120463434003
"CS(=O)(=O)[N-]c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1
",3.894,0.8349061648170001,2.6705594270935986
"CN(C)c1ccc(CNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1F
",1.3327,0.8953221870999999,2.8209879665676536
"Cc1noc(C)c1[C@H](C)C[NH2+][C@H](C)CCc1ccc(F)cc1
",3.1187400000000003,0.8426982074349999,3.907943202939832
"CCOc1ccccc1[C@@H](O)[C@@H](C)c1ccccn1
",3.3174,0.877207149735,2.7919347833927692
"CCOC(=O)CNC(=O)c1cnc([C@@H]2CCCO2)s1
",1.2875,0.833755131173,2.9841032964951584
"C=CCOc1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1
",2.8752,0.7492801514749999,1.8963117936570697
"C/C(=C\C(=O)c1cccnc1)Nc1ccc(Oc2ccccc2)cc1
",5.0725,0.485640320828,2.026735956935335
"COc1ccc(S(=O)(=O)NC[C@@H]2COC3(CCCCC3)O2)cc1OC
",2.0579,0.827836194337,3.284400606617744
"COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@H](CC4=c5ccccc5=[NH+]C4)C3=O)CC2)cc1
",-1.781,0.525754933337,3.618986832102188
"CCOC(=O)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1
",3.00232,0.7669994282449999,2.3525685570929404
"Cn1cnnc1[C@H]1CCCN(C(=O)NCCc2ccccn2)C1
",1.3418,0.933996917784,2.861370513238773
"CC[NH2+][C@H](COC(C)C)C1CCCCC1
",1.9436,0.722349194454,3.950455969943056
"Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21
",2.9364,0.509238161911,2.6057129130822965
"C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)CC1
",2.1794,0.6349247378630001,4.4006183036908855
"COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OC
",3.2909,0.852013342499,3.2947015805301456
"Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)c3ccc4c(c3)n(C)c(=O)n4C)n12
",3.97316,0.298380682281,2.7026652860433007
"C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1cnc2c(cnn2-c2ccc(F)cc2)c1=O
",3.7636,0.442172742707,2.8804810236249487
"COc1ccc([C@@H](CNC(=O)c2sc3ccccc3c2Cl)[NH+](C)C)cc1
",3.1789,0.669786346497,3.312580189466265
"CO[C@@H]1CCC[C@H](OCc2cc(Cl)ccc2N)C1
",3.3964,0.835470918547,3.025291914427285
"CC(C)NC(=O)N1CCc2cnc(N(C)C)nc2C1
",1.0187,0.877137257713,2.5816696535836883
"CCc1nn(C)cc1C(=O)N1CCCCC[C@@H]1[C@H]1CCCCC1=O
",3.1266,0.843602781573,3.3312710571312696
"Cc1nc(C)c(C(=O)N2c3ccccc3C[C@@H]2C)o1
",2.8828400000000003,0.7815518751430001,2.8666858315701464
"CCCC[C@H]1C[C@@H]([NH3+])CCN1CC
",1.2714,0.710532182221,4.133484564236052
"NC(=O)c1oc2ccccc2c1NC(=O)c1cccc(-c2ccoc2)c1
",4.044,0.5611681066049999,2.2749033356175072
"COCCCC(=O)Nc1ccc(C[NH3+])c(C(F)(F)F)c1
",1.8124,0.79049799277,2.6283901543657957
"Cn1ncc(C(N)=S)c1NC(=O)Nc1cc(Cl)ccc1Cl
",3.0051,0.739689028627,2.3826751993795376
"CCC(=O)N1CCC([NH2+][C@H]2CC(=O)N(CC(F)(F)F)C2)CC1
",0.114,0.820133604527,4.096957197336884
"Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2c(C)nc3sccn23)C1
",4.76094,0.578712579836,2.9598976331480937
"O=C(NCc1ccc(Cl)nc1)N[C@H]1CCC[C@H](C(F)(F)F)C1
",3.6553,0.8062774281820001,3.0856904917166306
"O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1C(=O)NC1CCCCC1
",2.8605,0.863161161252,2.585592074553059
"CC(C)n1c[nH+]cc1[C@@H](N)CO
",-0.1248,0.684373786697,4.905106651557966
"CCc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C(=O)OCCOC)[C@H]3C)cc1
",3.2299,0.5713385879389999,3.40567872940216
"O=S(=O)(c1cccs1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
",3.2734,0.791169220834,2.097159148264556
"C[C@@H]1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1
",0.3231,0.721821917124,4.484408121786188
"Cc1noc(CC[NH2+][C@H]2C[C@@H](c3ccccc3)C[C@@H](C)C2)n1
",2.4563200000000003,0.922110233284,4.1994682009485516
"CCn1c(CCC(=O)Nc2cc(Cl)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21
",3.83962,0.576054816611,2.2380672785168017
"C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1
",3.6787,0.666451786281,3.173002324263884
"CC[C@@H](CO)NC(=O)NC[C@H](C)Sc1ccccc1
",2.2373,0.673796668603,2.9882560219026857
"CCCCC1CCC(NC(=O)C(=O)Nc2cccc(NC(C)=O)c2)CC1
",3.4487,0.6655582182240001,2.0847224294004363
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)Nc1nc(-c2ccccc2)cs1
",3.6911,0.7680370499320001,3.9077539273109783
"CC[C@@H](Cn1nc2c(cc1=O)CCCCC2)NC(=O)Cc1ccc(F)cc1
",2.7888,0.789609793202,2.9011181436464906
"COc1cccc(-c2ccc(C[NH2+]Cc3ccncc3)o2)c1
",2.6138,0.758039540599,2.9415730613287683
"Cc1nc(SCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C#N)c(C)c1C
",5.00124,0.5976451394160001,2.7609691954636784
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CC[C@](O)(C(F)(F)F)C1
",1.3841,0.855766993653,3.9021853105249353
"CCOC[C@@H]1CC[NH+](Cc2cc(C#N)n(C)c2C)C1
",0.6465,0.8616490204359999,4.8729761960681435
"CCC[NH2+][C@@H]1CC[C@@H]([NH+]2CC[C@H](COC)C2)C1
",-0.5679,0.668415514244,6.278174499932186
"Cc1cc(CN[C@H](C(=O)N2CCCC2)C(C)C)ccc1Oc1cccnc1
",3.91892,0.7789677491850001,2.6607992625276093
"C[C@H]([NH3+])c1ccnc(-n2ccnc2C#N)c1
",0.44188,0.803640962198,4.04280231549846
"COc1ccc(CCNC(=O)[C@H]2CCCN(C(=O)C3=C[C@@H]4N=CC=C4C=C3)C2)cc1
",2.4681,0.7898944859010001,3.5898047886099786
"Cc1cc(NC(=O)c2cc(N)ccc2Cl)ncc1Br
",3.64042,0.798666915661,2.1520820796191917
"Cc1ccc(C[NH+](CC(=O)NC[C@@H]2CCS(=O)(=O)C2)C(C)C)o1
",-0.06777999999999999,0.748218393739,4.294707664124133
"CC(C)[C@@H]([NH2+][C@@H]1CCO[C@@H]1C)c1nc(-c2nc[nH]n2)no1
",0.2926,0.8397093683,5.234062839193964
"C[NH2+]C[C@H]1CCCCN1C(=O)c1n[nH]c(C(C)C)n1
",0.116,0.833553556447,4.032722696591916
"Cc1cccc(OCCn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c1
",2.50142,0.6979200358859999,2.3252573547694144
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21
",1.90492,0.536545575133,2.3579496985088166
"CC1=CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3[C@@H]2C1
",2.6361,0.689294590659,4.855831864649288
"O=C1CN(C(=O)/C=C/c2cc(Br)ccc2F)CCN1
",1.5598,0.846067633409,2.428912513916389
"CCN(C(=O)Cc1ccccc1N)C1CC1
",1.8222,0.788889915677,2.02066141241127
"COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2C)cc1
",5.0117,0.353829590826,2.774304414084229
"C[C@@H]1CCCC[C@@H]1OCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
",2.7861,0.466864381755,3.0918367456569684
"Cn1cc(C(=O)NCC2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4Br)C3)CC2)cn1
",2.2041,0.7015055466850001,2.9180448864098683
"[NH3+][C@H](Cc1ccc(F)cc1F)c1c(Cl)cccc1Cl
",3.7973,0.866045686947,3.1309215410710944
"Cc1cc(C)n(-c2ccc(C(=O)N(c3ccccn3)[C@H](C)c3ccco3)cc2)n1
",4.88514,0.468867771757,2.9111848599104637
"CC(C)(C)c1nc2cc(NC(=O)C(=O)NC[C@@H]3CCC[C@@H]3O)ccc2o1
",2.341,0.730622060826,3.2348589190754997
"CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1([NH+]3CCCCC3)CCCCC1)C2
",1.3314,0.704711854479,4.665246646375851
"Cc1csc(NC(=O)COC(=O)c2ccccc2C(F)(F)F)n1
",3.26582,0.85034862142,2.0922123004463606
"CCCCOCC[NH+]1CCC(C(=O)N2CCC(C)CC2)CC1
",1.3565,0.7282496065080001,3.4831826978460967
"CNC(=O)c1ccc(NC(=O)N2CCC[C@@H](CC(C)C)C2)c(Cl)c1
",3.9896,0.830932734267,2.6260246860981877
"CC(C)CCO[C@@H]1CCCC[C@H]1NC(=O)c1ccnn1C
",2.5238,0.875240731839,3.1826858270974645
"CCCNC(=O)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1
",1.1599,0.89063992479,2.9948000544797413
"COc1ccc(CCNc2nc(N(C)C)[nH+]c3c2CCN(C(C)=O)C3)cc1
",1.5295,0.8427985715909999,3.2067186743886293
"O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1
",0.7071,0.523386071621,5.971568788486128
"COc1cccc(C[NH2+]CC(=O)N2CCCC2)c1
",0.381,0.837878571883,2.8823103964061154
"COc1cccc2ccn(CC(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12
",2.9783,0.854344980017,4.144696813999592
"COc1cccc(CNC(=O)Nc2cc(C)cc3cccnc23)n1
",3.26852,0.759935393668,2.229829459508414
"O=C1NCCN1c1ccc(C(=O)N(C[C@H]2CCCO2)c2ccncc2)cc1
",2.437,0.881767117379,2.903852207051441
"Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1cccnc1)N1CCOCC1
",0.8083199999999999,0.609042751888,3.2359768706599104
"O=C(c1n[nH]c2c1CCC2)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
",1.6181,0.896498796384,4.3361221543553565
"C[C@@H]1SCCC[C@]1(C[NH3+])N(C)[C@@H]1CCC[NH+](C)C1
",-0.5085,0.755409581296,6.130294201226403
"CCC(CC)([NH2+]Cc1cc(C(N)=O)ccc1F)C(=O)[O-]
",-0.7033,0.721527326883,3.71345599858447
"COc1cccc(/C(C)=C/C(=O)N2CCN(C[C@H]3CCCC[NH+]3C)CC2)c1
",1.3099,0.8011452759759999,3.9568662805607504
"CNC(=O)c1ncoc1-c1cccc(C(F)(F)F)c1
",2.72,0.908014874454,2.3541959849446346
"CCCC(=O)Nc1ccc(N2CCO[C@H](C)C2)cc1
",2.6503,0.903422605145,2.3325699631618253
"C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(-n2cncn2)cc1
",2.6665,0.567112677026,2.5123306884611143
"COc1ccc(NC(=O)O/N=C\c2c(C)nn(C(C)(C)C)c2C)cc1
",3.84614,0.502710432038,2.549983589117818
"O=C([O-])COc1nc(N2CCCCC2)nc(N2CCCCC2)n1
",-0.0191,0.7687130500380001,2.7359344916879564
"O[C@@H]1CCCN(c2ccc(-c3nc(COc4ccccc4)no3)c[nH+]2)C1
",2.0908,0.75901461515,3.567482610333069
"CC(C)C[NH+]1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1
",0.74178,0.856808296409,3.7714899592778073
"CC[C@H]1CCCC[C@@H]1Sc1csc(C(=O)[O-])c1
",3.1725,0.8305782887720001,4.073524857606242
"C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1
",3.8943,0.466659439675,3.585594897911488
"CCCCCNC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",3.6131,0.822581550739,2.4880520759669125
"O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)N1C[C@H]2CC=CC[C@H]2C1
",2.495,0.8433801396770001,3.3979051617719094
"C/C(=C\c1c(F)cccc1Cl)C[NH2+]C(C)(C)C
",3.2443,0.841478247792,3.4145004279944033
"O=C(Nc1cccc(C[NH+]2CCCC2)c1)c1n[nH]c2ccccc12
",1.9939,0.691662952196,3.2246785244667238
"CC[C@H](C(=O)Nc1oc(C)c(C)c1C#N)n1c(=O)cc(C)c2ccccc21
",3.98124,0.732756998751,3.1250059558343053
"CC(C)=CC[NH+]1CCC(CCC(=O)Nc2ccccc2)CC1
",2.6664,0.7752813274539999,3.301993686857087
"C[C@@H](O)c1ccn(Cc2ccc(C(C)(C)C)cc2)c1
",3.8872,0.857505166574,2.7628934345622196
"CCc1ccc([C@H]2OCC[C@H]2CCl)cc1
",3.5654,0.696479434174,3.079129632494469
"C[C@@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCC[C@@H](O)C1
",2.095,0.885108702017,2.8526327867985963
"CCCc1cnc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1
",2.63852,0.802128547879,2.1256908200249907
"C=C(C)COc1cc(CN2CCO[C@@H](C)[C@H]2C)ccc1OC
",3.2593,0.7425690056759999,3.1787706934820785
"COc1ccc([C@H](C)[C@H](C)[NH2+]Cc2cccc(-c3n[nH]c(C)n3)c2)cc1
",3.04432,0.6796228955320001,3.6889472766638582
"Cc1ccc2nc(C)cc(C(=O)Nc3cccc(C)n3)c2c1
",3.80736,0.756992718388,1.9889310494944483
"C[C@H](CNC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)Cc1cccs1
",3.6028,0.6380010101160001,2.9007153038457307
"CCC(CC)NC(=O)c1cc(S(=O)(=O)NC)oc1C
",1.41452,0.83674853338,2.5843366358322104
"CC(C)C[C@H](C[NH3+])c1nc(C(C)C)nn1C
",1.3101,0.830353236576,4.022624073740218
"Cc1ccc([C@H](C/[NH+]=C/c2ccccc2O)N2CCOCC2)o1
",0.8666200000000001,0.8163846401279999,3.6437980677737896
"CC(C)([C@@H](O)[C@@H]1CCOC2(CCC2)C1)N1CCOCC1
",1.8074,0.863527188838,4.315626867351208
"O=C(c1ccc(S(=O)(=O)NCCc2cccs2)cc1)N1CCN(c2nccs2)CC1
",2.688,0.581335763831,2.3188512210671033
"COC(=O)c1cc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1OC
",3.61798,0.737841096454,3.1634095822900288
"O=C(Cc1c(F)cccc1F)Nc1cccc(C(=O)NC2CC2)c1
",3.0382,0.875288232231,1.871653240270156
"O=[S@](Cc1ccccc1)C(Cl)(Cl)c1ccccc1
",4.2234,0.741544364143,2.8273854652370662
"CCC(CC)C(=O)Nc1ccc2c(C(C)C)cc(=O)[nH]c2c1
",4.0262,0.844080087317,2.3061233571867583
"O=[N+]([O-])c1ccc(/N=[N+](\[O-])c2ccc([N+](=O)[O-])cc2)cc1
",3.4287,0.360881223047,2.479701975869835
"COc1ccc2ccccc2c1/C=C1/N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O
",4.40952,0.273520323967,2.416576553791394
"Cc1ccc(OCC(=O)N(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1
",3.07972,0.594511704429,1.9479579788151933
"CCn1cnnc1[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",1.2551,0.848358359453,4.703360415986966
"Fc1ccc(CN2CCN(c3cc(Cl)ncn3)CC2)c(F)c1
",2.7304,0.808641456456,2.1544068736702737
"CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)CN2C(=O)c4ccccc4C2=O)CC3)CC1
",1.212,0.604646669802,3.440953771061612
"C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O
",1.902,0.7794165613070001,2.962380820428349
"C#Cc1cccc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)c1
",3.516,0.758332349772,4.024997537906498
"Cc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)N=C2[O-])c(C)n1-c1cccnc1
",3.45154,0.5948807753,2.9741701865843453
"CC(C)N(C(C)C)P(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
",6.1575,0.424783704846,3.805172766846308
"CCOc1ccccc1C[C@@H]([NH3+])c1nc2ccccc2s1
",3.2207,0.774014232616,2.9896226056012125
"CCc1nc(C[NH+]2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N3C)cs1
",2.2689,0.898375433187,4.723684246686995
"CCC[C@H](CC(=O)OC)Nc1ncnc2c(C)cccc12
",3.08192,0.817043860964,2.7893897161233667
"C[C@@H](c1ccccc1F)[NH+](C)CC(=O)N(C)C1CC1
",1.0222,0.856343207569,3.94464126906396
"O=C1NCCN1[C@H]1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
",2.137,0.6844830412970001,2.9162831532498465
"CN(C[C@H]1CCOC1)C(=O)c1cc(Cl)c2ccccc2c1O
",3.3073,0.927390881497,2.7652303983294413
"C[C@H]1CCC[C@@H](C)N1C(=O)C[NH+]1C[C@H](C)CC[C@@H]1C
",1.4792,0.813120784817,4.9217326274876685
"O=C(Cn1cnnn1)N1CCC[C@H]1c1nc2ccccc2[nH]1
",0.9131,0.7871316890000001,2.8746162505913238
"COc1ccc(Cc2nnc([S-])n2-c2ccc(C)c(Cl)c2)cc1OC
",3.74292,0.618140280623,2.6463015658469717
"Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cn1
",3.41592,0.840963946704,2.157744038145143
"O=C(CSc1ccccn1)N1CCC[NH2+]CC1
",-0.0306,0.791216042343,3.3528065818405564
"Cc1cccc(NC(=O)Nc2ccccn2)c1C
",3.3424400000000003,0.831170985616,1.731570177123135
"Cc1ccccc1-c1nnc(SC[C@@H](O)C[NH+]2CCc3ccccc3C2)o1
",2.13922,0.642099934673,4.025709821829609
"CC(C)[NH+]1CCC([NH+]2CCCCC2)CC1
",-0.4891,0.63524944324,5.5779252476053465
"CSc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1
",3.608,0.756481421472,2.471698720232892
"Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(C#N)cc2)cc1
",3.8829,0.5009600484100001,1.9589833645240056
"COC(=O)c1c(C)nc2ccn(-c3nccs3)c(=O)c2c1-c1ccc(Cl)cc1
",4.257619999999998,0.451710528226,2.604099073387104
"CC(C)n1ncc2c(C(=O)NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc(-c3cccs3)nc21
",5.1176,0.522695346192,3.0731338799415666
"O=C([O-])c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)o1
",-0.6336,0.769940281017,3.3262403028248
"C[C@@H]1CC[NH+](Cc2cc(-c3ccc(Cl)cc3)no2)C[C@@H]1O
",1.7806,0.915229047711,4.409478223809348
"COc1ccc(O)c(C(=O)c2cnc3nc4ccccc4n3c2)c1
",2.8277,0.5836037216650001,2.307143171882995
"CC(C)Cn1cc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cn1
",1.9316,0.924984375709,3.4735734677569834
"C[C@H]([NH2+][C@@H]1CCOC1=O)C(=O)N1CCCCCC1
",-0.3436,0.72682023404,4.0071742673684625
"O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCC2(CC1)OCCO2
",4.6434,0.542305023902,2.7543028340695432
"N#CC1C(=N)S[C@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1Cl
",4.73555,0.590213683353,4.236171064873185
"Cc1ccc(C(=N)N)c(N2C[C@@H]3CCCC[NH+]3C[C@@H]2C)n1
",0.31999,0.554528855763,4.885445590171799
"CCN(Cc1ccccc1)C(=O)[C@H]1CSc2nc(C(C)(C)C)cc(=O)n2C1
",3.3114,0.7445518099289999,3.2062007250650715
"C[C@H]([NH2+]C1C(C)(C)C1(C)C)c1nc2ccccc2s1
",3.3553,0.897120539236,3.704275996344328
"Cc1cc(F)cc(-c2cc(C)nc(N)n2)c1
",2.4817400000000003,0.797220890877,2.1735072166070726
"Cc1c(C(=O)N(Cc2ccco2)C[C@H]2CCCO2)sc2nc3n(c(=O)c12)CCCCC3
",3.90722,0.580150529912,3.1593175437525245
"COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCc3ccco3)C(C)(C)S[C@H]21
",2.9616,0.820329693458,3.406163009777462
"COc1ccc([C@@H](O)CNCc2ccc(C)c([N+](=O)[O-])c2)cc1
",2.73502,0.602783513252,2.408448613123962
"CCn1nc(C)c(C[NH+]2CCC[C@@H](c3cc4cccnc4[nH]3)C2)c1C
",2.3586400000000003,0.767873694273,4.412280665788481
"NC(=O)C1CCN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1
",0.6342,0.898724263993,2.0604638038906185
"CCOc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-]
",0.5276,0.585308244278,2.428155928124477
"Nc1cn(C2CCCC2)nc1C1CC1
",2.4578,0.77955180545,2.7928178933844467
"COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1OC
",2.684,0.572681128012,2.9882826486476315
"Cc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2)cc1
",4.98996,0.5431845847510001,1.9847859346544343
"C[C@]1(CNC(=O)C[C@H]2CCC[C@H]([NH3+])C2)CCCO1
",0.8625,0.794502511358,4.385241477332894
"O=C(Nc1ccccc1)[C@@H]1CCCN(c2cccnn2)C1
",2.3317,0.939562420609,2.3944551280760944
"O=C(NCc1ccccn1)c1cc(NCCC(=O)N2CCCC2)cc[nH+]1
",1.2501,0.7924305849259999,3.0647422425000967
"C[C@H]1C[C@@H](NC(=O)COC2CCCC2)CC[NH+]1Cc1ccccc1
",1.6978,0.8397592385870001,4.135679824949614
"CC1(C)C(C(=O)N2CC[C@@H](CC(=O)[O-])C2)C1(C)C
",0.6571,0.754305831192,3.4817793664764904
"C[C@@H]1CCC[NH+](C[C@H](O)COCc2ccc(Cl)cc2)C1
",1.5323,0.8429779921089999,4.304452301602625
"C=CC[NH+]1CCC(NC(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)CC1
",2.4713,0.782776326074,4.101029175767635
"C[C@H](Sc1ccc(F)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
",4.8436,0.586267169673,2.359324686098189
"C[C@@H](SCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)C(=O)NCc1nnc2ccccn12
",2.7904,0.715908467057,4.204599287060391
"C[C@@H](C#N)Sc1nnc(N2CCCCC2)n1-c1ccccc1
",3.26178,0.7975947441429999,2.7319788319522686
"O=C1N=CN=C2[C@@H]1SC(=S)N2c1ccccc1
",1.8603,0.7285548393960001,3.653040924345472
"CC(C)[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(Cl)cc1
",4.4839,0.600494304975,2.7782115909415026
"C=CCNC(=O)c1cccc2c1N[C@H](c1ccccc1C)[C@@H]1CC=C[C@H]21
",4.73732,0.752079368677,3.4615574774562248
"COc1ccc(N2CCN(C(=O)CNC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
",1.3,0.808136058091,2.594343681906887
"CCOC[C@H]1CCCN(C(=O)Nc2ccc(OC(C)C)cc2)C1
",3.7542,0.842820441884,2.4940617788044364
"c1ccc(C2C[NH+](c3ccc4c(c3)CCCN4)C2)cc1
",2.3585,0.852706023004,3.3661731617538897
"N#Cc1nc(NCCNC(=O)CC2CCCC2)ccc1Cl
",2.71508,0.7884248386049999,2.429141312739862
"O=C(NCc1ccco1)c1ccc2c(=O)nc3n(c2c1)C(=S)S[C@@H]3C(=O)NC[C@H]1CCCO1
",2.1356,0.513463633445,3.720537195657732
"CC[C@H]1CCCC[C@@H]1OC(=O)c1ccc(Cn2ccccc2=O)o1
",3.6152,0.766120443322,3.1738093907924947
"COc1cc(OC)c(CCNC(=O)Nc2ccccn2)c(OC)c1
",2.4716,0.8137966999330001,2.1024545234470318
"Cc1cc(C)c2nc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)sc2c1
",2.52324,0.902612385028,2.732799511273013
"O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(Cl)cc1
",3.4362,0.553076834545,2.5585058787430643
"COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)ccc1O
",1.9803,0.741067389318,2.767833910890712
"COC[C@@H](C)CC(=O)N1CCSC[C@@H]1CC(=O)[O-]
",-0.257,0.690176756797,3.924797131898889
"Cc1cc(C)c(OC[C@H](O)C[NH+]2CCCCC2)c(C)c1
",1.42036,0.86282793934,4.0085540311459615
"O=C(c1ccccc1Cl)N1N=C(C(F)(F)F)C[C@@]1(O)C1CCCCC1
",4.3731,0.799814188161,3.2928693572632257
"C[C@@H]1CN(C/C=C/c2ccc(F)cc2)C[C@H](C(N)=O)O1
",1.4135,0.91520563128,3.2414031920362456
"COC(=O)[C@@H](C)N1CCc2c(F)ccc(F)c2C1
",1.8844,0.760439615078,2.8942202237558567
"CC(C)c1ccccc1OC[C@@H]1CO1
",2.5876,0.6820863022499999,2.3240582128245144
"CNC(=O)c1cccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
",2.1883,0.899111306398,2.8563276919538225
"CCOc1ccccc1NC(=O)C[C@H]1Cn2ncc(-c3ccccc3)c2NC1=O
",3.5459,0.658122021483,3.0619949155175075
"Cc1ccc(CCC(=O)NCC(=O)N2CCCC2)o1
",1.25922,0.88070901586,2.061136123011696
"O=C(Nc1cc(F)c(F)cc1F)c1n[nH]c(C2CC2)n1
",2.3517,0.849665659614,2.5464735576292004
"COc1ccc(Oc2cc(CNC(=O)Cc3cc(C)on3)ccn2)cc1
",3.03782,0.694632463395,2.185250412540583
"Cc1ccc2nc(C)cc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)c2c1
",1.61534,0.922803299041,2.680901609175111
"CCN(CCCNC(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccccc3=C2N1C)c1ccccc1
",-0.6916,0.627236826132,3.9386776403301775
"O=C(Nc1cccnc1)C1CCN(C(=O)c2ccoc2)CC1
",2.1655,0.945200897672,2.1080079725713734
"Cc1ccc2[nH+]c(N3CCC[C@H](C(=O)NCc4cccc(Cl)c4)C3)[nH]c2c1
",3.47662,0.7082682352099999,3.4755355416331204
"CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccccc1
",3.1454,0.729968081326,1.9739828444291163
"O=C(CN1CCOCC1)N1CC[C@]2(CCCN(C3CCCCC3)C2=O)C1
",1.4924,0.769825604209,3.3699089106546047
"Cc1nc(NCc2ccc(F)cc2)nc(N(C)C)n1
",1.99722,0.916594366724,2.137926447152964
"NC(=O)COc1ccc(Cl)cc1C[NH2+]Cc1cccnc1
",0.8627,0.808268746179,3.0101513127398616
"Cc1nn(-c2ccccn2)c2nc(-c3ccccc3)cc(C(=O)N3CCCCC3)c12
",4.41702,0.491439932606,2.2299378439270012
"[NH3+][C@@H](CO)c1cc(Cl)ccc1Cl
",1.2687,0.761882186842,3.48980905540412
"C[C@@H]1Sc2ccc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2NC1=O
",4.3115,0.493105169969,2.6762863517768345
"CCc1nc(C(=O)N2C[C@@H](C)CC[C@H]2C)n[nH]1
",1.6277,0.855798811308,3.468182427164344
"COc1ccc(C(=O)NC(=S)N2CCN(Cc3ccccc3)CC2)cc1I
",3.1323,0.515086202421,2.1047932945053542
"O=C(NCc1cccc(OCC(F)F)n1)Nc1cccnn1
",1.8372,0.8553287196439999,2.625758522021922
"Cc1cccc(CN2CCCN(CC(=O)Nc3cc(Cl)ccc3C)S2(=O)=O)c1
",3.34804,0.789409745756,2.4182389056094085
"CCc1ccc(CNC(=O)N[C@@H]2COc3ccc(OC)cc3C2)cc1
",3.0605,0.8690877919519999,2.514435076326769
"O=C([O-])c1ccc(CN2CCN3C(=O)NC[C@@H]3C2)nc1
",-1.3455,0.7788300104629999,3.417022914893792
"Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(C)CC3)cc12
",1.7146400000000002,0.639327925661,4.369792844248581
"Cc1cc(NC(=O)c2cccc(F)c2)nn1-c1ccccc1
",3.5721199999999995,0.7830431777179999,1.8577475330109348
"C[C@H]1CN(C(=O)c2cc(F)ccc2I)C[C@H](c2ccccc2)O1
",4.0325,0.656059795474,2.942170859390407
"CCc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1
",2.3623,0.8191833058660001,2.7803826710110187
"CC(C)C(=O)c1ccccc1NC(=O)C1CCN(C(=O)C2CC2)CC1
",3.1124,0.825472935535,2.0461321726314914
"CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C)o1)C(N)=O
",1.61742,0.772074340479,3.0952530337698416
"O=C(N/N=C/c1ccc(F)cc1)c1cccc2cc[nH]c12
",3.0709,0.555619665657,2.1417583745305304
"CCC[NH2+][C@@H](COC(C)C)[C@H]1CCCc2ccccc21
",2.8735,0.8076739768350001,4.037471540792751
"CCc1nn(C)cc1C[NH2+][C@H]1CCC[C@H]1Cc1ccccc1[N+](=O)[O-]
",2.3655,0.619627642768,4.138367989732143
"CC[C@H]1c2ccccc2CCN1C(=O)[C@@H]1COCCO1
",1.9378,0.832448046824,3.1606123337565943
"COCCN(CC(F)F)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O
",2.883,0.7859732445919999,3.184790420363922
"CCc1nn(C)cc1C(=O)N[C@@H](C#N)c1ccccc1F
",2.11628,0.939060532142,3.0256687072666475
"COc1ccc2c(c1)[C@H]([NH2+]Cc1cccc(C)c1)CC2
",2.75452,0.901336615968,3.3940323941622537
"C[C@@H](c1ccc(Cl)cc1Cl)N(C)c1ccc2nnc(C(F)(F)F)n2n1
",4.6473,0.6245792920059999,3.1586328138833317
"C[C@@H](OCCCNC(=O)c1n[nH]c2ccccc12)c1ccccc1
",3.4606,0.640331007761,2.5196477430412454
"COCCN(CC(=O)N(C)C)C(=O)[C@H]1CC=CCC1
",0.9059,0.6828646326109999,2.974361481899498
"N#Cc1ccccc1CNc1ccc(N2CCCC2=O)cc1
",3.2971800000000004,0.923744348282,2.0208226360329107
"C[C@@H]1CN(c2cncc(C[NH3+])n2)C[C@@H]1C
",0.3107,0.776648629359,4.188933976987185
"CSc1ccc(OCCN2CC[S@](=O)[C@H](C)[C@@H]2C)cc1
",2.6286,0.7792084274879999,3.765612871296089
"CC[NH2+][C@H](Cc1ccc(F)c(Br)c1)c1cscc1C
",3.82522,0.823558030934,3.9895723337472138
"CC(C)CNC(=O)c1ccc(NCC(=O)NC2(C#N)CCCC2)cc1Cl
",3.09028,0.6727070318070001,2.4259660279251993
"N#C/C=C/c1cccc(OC(F)F)c1
",2.82478,0.689806548499,2.3955941951595943
"CCOc1cccc([C@H](C)NS(=O)(=O)c2cc(F)c(F)cc2F)c1
",3.5421,0.7839504748459999,2.5631287743176614
"C[C@H]1CC[C@@H](C(=O)[O-])[C@H]([NH+](C)CCS(C)(=O)=O)C1
",-1.8996,0.67610938878,5.2793359229939965
"CN(C)C(=O)CCC[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)C1CC1
",2.8763,0.7611300179739999,3.7118673391248063
"O=C(NNS(=O)(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2
",1.2202,0.816982130505,2.1099294103248614
"N#C/C(=C\c1ccco1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.18438,0.614858209563,2.2565358515612584
"C[C@@H](NC(=O)c1ccccc1SCc1cn2ccccc2n1)C(N)=O
",2.2302,0.666108729987,2.7759458563917767
"O=C1CCCc2[nH]c(=O)c(C(=O)Oc3ccc(-c4ccccc4)cc3Cl)cc21
",4.4335,0.5044195831399999,2.311130429278048
"CC(C)(C)c1nnc(CNc2c(F)cccc2F)o1
",3.2574,0.911849178808,2.440806339974221
"CCc1noc(C)c1C(=O)Nc1cccnc1Oc1cccc(C)c1C
",4.60186,0.694495260773,2.3394651059020166
"Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccnc(OC2CCCCC2)c1
",2.95792,0.903065755117,3.167310900463991
"COc1cccc(C[NH+]2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1OC
",3.52972,0.647784492911,3.621881952939267
"COc1ccc(/C=C\C(=O)[C@H](C#N)c2ccccn2)cc1OC
",2.98848,0.759317330292,2.7860494711121278
"Nc1cc(F)ccc1-c1nc2cc(Cl)ccc2[nH]1
",3.6046,0.641109481338,2.1398362404715527
"CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
",5.30342,0.653164218142,3.0041457849762314
"C[C@@H]([NH2+][C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cnn(C)c1
",1.5034,0.937269421735,3.9331279729028146
"Brc1ccc(CNC[C@H]2CC[C@H]3CCCC[C@@H]3[NH2+]2)s1
",2.8848,0.8571190623180001,4.494623217231367
"Cc1cc(N2CC(=O)NC(=O)[C@H]2C)c([C@H](C)[NH3+])cc1F
",0.28832,0.782313686572,3.9912105370497217
"CSC(C)(C)CNC(=O)c1ccc(=O)n(C)c1
",1.2567,0.8900295030709999,2.6816881203020952
"Cc1ccccc1OCc1ccc(C(N)=O)cc1N
",2.25512,0.8252577073999999,1.8346355908394667
"Cc1noc(Cn2ccc3c(C(=O)[O-])cccc32)n1
",0.74452,0.7015135869779999,2.755123302498875
"CC1(C)CCN(C(=O)C[C@@H]([NH3+])c2ccccc2)C1
",1.6182,0.874082590079,3.289088343065119
"Nc1ccc2nc([C@H]3CCCCO3)[nH]c2n1
",1.7817,0.770013608093,3.2337818245000958
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc([N+](=O)[O-])ccc2[nH]1
",2.9167,0.6456615431530001,3.021380881076412
"Cc1nc(COc2ccccc2C(=O)N[C@@H](C)c2cccc(C#N)c2)no1
",3.3197,0.708826696424,2.6905271346554827
"Cc1noc(NC(=O)c2ccc(OCC(F)(F)F)nc2)n1
",1.96642,0.933294992217,2.5436688193711614
"CC(C)(C)C[C@H](CO)NC(=O)CSc1ccc(F)cc1
",2.8311,0.7887246706450001,2.6893804047723364
"N#CC[C@]1(C#N)CCCc2ccccc21
",2.69796,0.6898225627619999,3.238095581494296
"COc1ccccc1NC(=O)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
",4.1464,0.6630832628019999,2.0347838470617976
"O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1c[nH]c2ccccc12
",3.5853,0.47393496954,2.8687547228964174
"CCN(C(=O)C(=O)NCC(N)=S)c1ccccc1C
",0.75022,0.640400170579,2.4595521109453298
"C[C@@H](Oc1ccccc1Br)C(=O)Nc1cc(F)ccc1F
",4.1333,0.860445190986,2.2684273279563034
"O=C(CNc1cccc(F)c1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.4579,0.886842080676,2.720524187919402
"Cc1nc(C[NH+]2CCC[C@H](NC[C@](C)(O)c3ccccc3)C2)no1
",0.42262,0.7306276916,4.535337273587934
"Cc1cc(C)cc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",2.1463400000000004,0.8286429940510001,2.8115211507371924
"C[C@H]1Oc2ccccc2N(CC(=O)Nc2cccc(CCc3nc4ccccc4n3C)c2)C1=O
",4.1111,0.457779393476,2.778584634299987
"C[C@@H]1CC[C@@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1
",4.3666,0.765480814752,2.481947665428626
"C[C@@H](C[C@H]1CCCO1)[NH2+]C1CCN(S(=O)(=O)Cc2ccccc2)CC1
",1.5018,0.8020375323350001,3.836440281173098
"Cc1cc(Br)ccc1NC(=O)c1cnc2cc(C(=O)N(C)C)n(C)c2c1
",3.59832,0.693268077341,2.3506862608612757
"c1ccc(/C(=N\OCc2noc(C3CC3)n2)c2ccco2)cc1
",3.5092,0.5026632905089999,2.5821040263674995
"Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl
",3.70652,0.827041508029,1.9326761175994849
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@H]([NH+](C)C2CCCC2)C1
",-1.5433,0.673041648635,5.983260114949032
"COC(=O)c1c(-c2ccc(F)cc2)noc1Nc1ccc(Cl)cc1
",4.6643,0.6648332265079999,2.136495699917621
"CCOc1ncccc1[C@@H](C(=O)[O-])N1CCC([NH+]2CCCCC2)CC1
",-0.1955,0.797394421266,4.465175460942155
"Cc1cc(NC(=O)C(=O)N2CC[C@@H](C)[C@H](O)C2)cnc1Cl
",1.21122,0.610431149268,3.3067629285865205
"CC(=O)c1c(C)nn2c3c(cnc12)C(=O)C[C@@H](c1cccc(C)c1)C3
",3.46144,0.659289536963,3.0498852961069898
"O=C1NCCCC[C@H]1Sc1nc(-c2ccco2)nc2ccccc12
",3.6506,0.718277661698,2.9848091143459965
"COC(=O)c1cn(-c2ccc(-c3nc(C)no3)cn2)cn1
",1.41232,0.678043200235,2.5784213127398607
"CC[NH+](C)C[C@H]1CCN(C(=O)Nc2ccc(Cn3cccn3)cc2)C1
",1.3198,0.841186873503,3.696369127326944
"C=CCN(CC(=O)[O-])c1[nH+]ccn(C)c1=O
",-2.0583,0.5709763306310001,4.603348117566577
"COc1cccc(-c2nc(C(=O)N3CC[C@H](C)[C@H](O)C3)c(C)[nH]2)c1
",2.2366200000000003,0.907272412536,3.181867744508861
"CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",3.8034,0.605284319585,2.9036104880496083
"CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
",4.0793,0.722762073354,2.8587983915409905
"CC(C)N(Cc1ccccc1)C(=O)C[NH+](C)[C@@H](C)c1cccnc1
",2.0945,0.8494424323630001,3.658907009721261
"COc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc2c1OCCO2
",2.6314,0.7380335233230001,2.169825255163488
"COc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)Nc2c(Cl)cccc23)cc1
",4.226,0.6423522611460001,3.3689652246203687
"Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H]1CCCN(c2cccnn2)C1
",0.8199,0.925745627828,4.332490922042688
"Nc1c(-c2cccc(C3CC3)c2)nc2ccc(Cl)cn12
",4.1143,0.739756190049,2.2777125565250405
"Cn1cc(C[NH2+]Cc2ccc(Cl)cc2)cn1
",1.3371,0.863772673831,3.2149842613015096
"C[C@H](NC(=O)C[C@@H]1SC(N)=NC1=O)C(C)(C)C
",0.884,0.797917519937,3.529850906557291
"CCOC(=O)CC(OC)OC
",0.5585,0.445833671896,2.3726889304616865
"CC1(C)CN([C@H]2CCCC(C)(C)[C@@H]2O)CCO1
",2.0368,0.76592377928,3.717370927840357
"CC(C)c1cc(NC(=O)C(=O)N[C@H](c2ccccc2F)C2CCCC2)no1
",3.9233,0.7521049443610001,3.0608363202067728
"CCC1(CC)C[NH2+]CCN1C[C@@H]1Cc2ccccc2S1
",2.1412,0.920146118516,4.413696585143688
"O=C(NC1=NCCS1)c1cc(F)c(F)c(F)c1
",1.9365,0.78841322467,2.5038655998438313
"COc1ccc(CCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
",3.0601,0.825614594326,1.6773565697764692
"Cn1nc(-c2cccnc2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21
",2.8576,0.59029074372,2.5496651906311527
"COc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccccc4F)[C@H]32)cc1OC
",4.9081,0.417779490354,3.5675858356603367
"Cn1cc(N2CCC[C@@H](SCc3noc4c3CCCC4)C2=O)cn1
",2.7157,0.847564642465,3.635984006777509
"C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1
",4.7596,0.704054540773,1.9323552155687176
"Cc1ccn2c(CN3CC[C@H]4[C@H](CCC[NH+]4C)C3)cnc2c1
",1.14172,0.910990117314,4.589142239410089
"C[NH+](CCCC(=O)Nc1ccc(Cl)c(N)c1)C1CCCC1
",2.0982,0.707626764252,3.688026221990381
"COc1ccc2c(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
",4.7238,0.51348292578,2.046534296527332
"COc1cccc(N[C@]2(C#N)CCCS[C@@H]2C)c1
",3.2849800000000005,0.8921905963,3.6713806022100894
"Cc1ccc(-c2[nH]nc(S(C)(=O)=O)c2C#N)cc1
",1.6603,0.897606325589,2.517430496635555
"COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1
",4.1901199999999985,0.566926853523,2.748500197930678
"COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc(OC)c1OC
",4.8468,0.38972296787,2.8593636015265838
"C/C=C/C(=O)N1Cc2nn(-c3cccc(C)c3)c(-n3cccc3)c2C1
",3.38972,0.6765694235780001,2.8552743130997205
"O=C1CCC[C@@H]1[C@H]1CCCN1C(=O)C1CCCC1
",2.5368,0.75258378253,2.9570637905149986
"Cc1ccc2nc(-c3ccccc3NC(=O)C3CC3)ccc2c1
",4.55872,0.736486405718,1.8742544582885188
"CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1
",3.1355,0.768631211847,2.7440533254920383
"CNC(=O)c1ccc(NCCc2ccccc2Cl)c([N+](=O)[O-])c1
",3.2624,0.617086932923,1.9709940998969115
"O=C(O[C@H]1CCCc2ccccc21)c1cnc([C@H]2CCCO2)s1
",4.229,0.7591234253820001,3.3873320985132773
"CC(C)[C@@H](C)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
",2.8984,0.832951811952,2.826576356443045
"CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2
",5.758380000000002,0.556089447941,3.6435514165996516
"CC(C)C[C@H]([NH3+])C(=O)N/N=C/c1ccc[nH]1
",0.1214,0.493230410398,3.9676043434704886
"O=C([C@H]1N=NC2=C1CCc1ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
",4.1805,0.739138351175,3.10566971501917
"CC(C)CC[C@H](C(=O)[O-])c1ccc(F)cc1
",2.0954,0.769632146504,2.913518093673773
"Cc1ccc(C)c(-c2ccc(N3CCC(O)CC3)nn2)c1
",2.72154,0.915952607129,2.157461312739862
"C[C@@]([NH3+])(CCCSC1COC1)C(N)=O
",-0.6155,0.609137212643,4.322739581767421
"C[NH+]1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1
",0.4543,0.702793139882,3.5725461925050985
"CN(Cc1cccc(C#N)c1)C(=O)N[C@@H]1CCCc2c1cnn2C
",2.51078,0.941668484769,2.972922300248744
"CNC(=O)[C@@H](C)CN(C)C(=O)[C@H]1CC=CCC1
",1.1832,0.75701206978,3.4048421652985503
"CC[C@@](C)(NC(=O)c1[nH]nc(C2CC2)c1Cl)c1nccs1
",3.4522,0.8657134433529999,3.7334936409536494
"C[C@H]1CC(C(=O)Nc2nnc(CC3CCCCC3)s2)C[C@H](C)O1
",3.803,0.879736173606,3.3194426291591004
"COCCN(Cc1cc(C#N)cs1)[C@@H](C)C(N)=O
",0.94198,0.8088509916300001,3.2184265031907087
"C[NH+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc([S@](C)=O)c(F)c1
",-0.7051,0.6609187345359999,4.575304156570793
"CN(C)C(=O)[C@H]1CSCN1C(=O)[C@@H]1Cc2ccccc2O1
",0.9798,0.828874710921,3.2971888257936826
"COc1ccc(C[NH+]2CCC[C@H]2C(=O)N2CCSCC2)s1
",0.8794,0.905081537969,4.751311133272256
"CC(C)Cn1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCC[C@H](c3ccccc3)C2)c1
",4.0471,0.554474453466,2.9709545836437243
"CCOc1ncccc1C(=O)Nc1ccnc2ccnn12
",1.7753,0.794624318546,2.3950476557411235
"Cc1cccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2cccs2)c1
",4.71384,0.679762047945,3.6626433960160014
"Nc1ccc2c(c1)CC[C@@H]2[NH+]1CCc2ccccc2C1
",1.8973,0.76268654483,4.186326711313576
"CN(CCCNC(=O)c1ncoc1-c1ccccc1F)c1ccccc1
",3.737,0.638716930862,2.2864787202328927
"O=S(=O)(N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1F
",2.491,0.884458202774,2.388062871722882
"O=C1NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)N1
",0.4807,0.310577088109,2.5749739817218984
"N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1
",3.3497800000000004,0.582908310446,3.8165661333917695
"Cc1ccc(NC(=O)CN2CCN(C(=O)C3CCN(C(=O)c4cccs4)CC3)CC2)cc1
",2.69162,0.750832416962,2.114354384536405
"CC[C@H](O)[C@@H](C)[C@@H]1CS(=O)(=O)C[C@@H]1O
",-0.2011,0.7159808760690001,4.2713890532343175
"Nc1nc(CSc2ncc(Cl)cc2Cl)nc(Nc2ccccc2)n1
",4.1915,0.617322113478,2.386238824056907
"O=C(NC1CCCCC1)[C@@H]1CCCN(C(=O)[C@@H]2C=C(c3ccccn3)N=N2)C1
",2.9444,0.861788275802,3.600841664706022
"CCOC(=O)c1nn(CC(C)C)c2c1CN(CC1[NH+]=c3ccccc3=[NH+]1)CC2
",-2.4858,0.572609036225,3.850983698508817
"COc1cc(/C=N\NC(=O)c2sc(N)nc2C)cc(OC)c1O
",1.52042,0.567790081697,2.39749361912768
"O=C(Nc1ccccc1-c1ccccc1)c1ccc[nH]1
",3.934,0.712697806689,1.7986125359390268
"Cn1nc(-c2ccccc2)cc1C(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1
",3.5874,0.517770254922,2.6092190882177833
"O=C(NC1CC1)[C@H]1CCC[NH+](C2CCN(C/C=C/c3ccco3)CC2)C1
",1.3307,0.8156236578530001,4.341204870492505
"CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)n1
",4.0426,0.306070854323,2.754642843893192
"Cc1nn(C)c2c1nc(N)n2[C@@H](C)Cc1ccc(F)cc1
",2.60322,0.8028825909630001,3.087350935383358
"Cc1n[nH]c(C)c1N[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
",2.88424,0.794266155201,3.240784790934698
"[NH3+]Cc1ccc(C(=O)NC[C@H]2CCC[C@H]2CO)o1
",0.1599,0.715858819814,3.71073354338656
"COc1cccc(CNC(=O)COC(=O)c2ccc(C)c(C)c2)c1
",2.78524,0.823767630226,1.7025896352184908
"CC1=C2C=C(C(=O)NCCCc3[nH]nc(N)c3C#N)S[C@H]2N(Cc2ccc(C)cc2)N1
",2.472,0.492412382165,3.856202054242035
"Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\C(=O)Nc3ccccc32)c1
",2.96982,0.80504169741,2.401670374605917
"NS(=O)(=O)CCCNC(=O)COc1ccccc1
",-0.1398,0.6961689215819999,1.8189314259919132
"O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)C1CCN(C(=O)c2cccs2)CC1
",1.5739,0.8107352050069999,3.7947182125484247
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1
",3.23032,0.6291080683160001,3.172563897892246
"COc1ccc(NC(=O)[C@@H](NC(=O)N2CCN(C(=O)[C@@H]3C=c4ccccc4=[NH+]3)CC2)C(C)C)cc1
",-0.9248,0.523767591382,3.7162302056878818
"Cc1cccc(N[C@@H](C)C(=O)Nc2ccccc2)c1
",3.43412,0.8590018490119999,1.9802391939310569
"C[NH+](Cc1cccc2c1OCCCO2)[C@@H](CO)C(C)(C)C
",1.2696,0.888946200126,4.214484986383532
"CC(C)[S@@](=O)c1ccc(C(=O)N2CC[NH+](C3CC3)CC2)cc1
",0.7057,0.902649625391,4.154839038446594
"O=C(CCn1nc2ccccn2c1=O)N1CCC[C@H](n2cncn2)C1
",0.3413,0.697959054239,3.111659681173978
"C1CCC([NH2+]C[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)CC1
",1.1671,0.765381161461,5.3136138755229405
"N#Cc1ccc(N(C(=O)CSCc2cccnc2)C2CC2)cc1
",3.38208,0.801627186389,2.3749125002465608
"Cc1ccsc1C(=O)NCc1cn2cc(Cl)ccc2n1
",3.2876199999999995,0.793121655182,2.4021579006545952
"C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)N(C)CCC#N
",2.00988,0.771468713726,3.5357590678306323
"O=C(Nc1cc([N+](=O)[O-])ccc1F)c1csc(Cc2ccccc2)n1
",4.0335,0.5317633348749999,2.067308874313154
"CC1=C2[C@@H](N=N1)NC(=O)CS[C@@H]2c1ccnc2ccccc12
",3.2048,0.866015488048,3.9603888444909034
"CC[C@@H]1CCC[C@@]2(C[NH+]=C(N)N2C2CCCC2)C1
",0.9789,0.778070828047,4.801647334807137
"CCOCCNc1nnnn1-c1ccc(C)cc1
",1.4191200000000002,0.790068343773,2.199604479246352
"C[C@H](OC(=O)[C@]1(C)CCCN1C(=O)c1ccccc1)[C@@H]1CCOC1
",2.6495,0.793236721371,3.593780574788012
"CC[C@H](C)NC(=O)[C@H](C)S(=O)(=O)Cc1coc(-c2cccc(Cl)c2)n1
",3.213,0.779094943071,3.2040686748382563
"C=CC[C@@H](Cc1onc(C)c1I)c1onc(C)c1I
",4.39104,0.447321401016,4.1964949138521614
"CC1(C)C[C@](CC(=O)[O-])([NH+]2CCCC2)C(C)(C)O1
",-0.4786,0.7699436940809999,5.426626189218966
"Cc1cscc1/C([O-])=N/S(=O)(=O)c1ccc2c(c1)CCCO2
",1.87732,0.637108542698,3.1685228609088414
"COc1ccc(CN(C)C(=O)COC(=O)c2cccc(C)c2C)cc1F
",3.26654,0.7307971150720001,2.0126353399512027
"C[C@H](Nc1ccc2c(c1)CCO2)c1nc(C(C)(C)C)no1
",3.4751,0.915753605817,2.96727289734892
"CC1=N[C@@H](CN(C)C(=O)[C@H]2C=C(COc3ccc(C)c(C)c3)ON2)N=C1
",1.7993400000000002,0.849253488845,4.439590004428504
"CN(CC(F)(F)F)C(=O)CNc1ncnc2[nH]cnc12
",0.7855,0.8823652746770001,2.9217697814054238
"O=C(NCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",2.8763,0.756534384636,2.047780501609409
"COC(=O)[C@H](C)CNC(=O)Nc1ccc(OC(F)F)c(F)c1
",2.3577,0.789703737103,2.6318530252377967
"NC(=O)C1CCN(C(=O)NC[C@@H]2CCC[NH+](Cc3ccccc3)C2)CC1
",0.3884,0.7264801746549999,3.896681072921656
"C[C@@H](Nc1ncnc(N[C@H](C)c2ccccc2)c1[N+](=O)[O-])c1ccccc1
",4.731,0.444884321156,2.864931615226085
"CC(C)c1[nH+]ccn1Cc1cc(C(=O)N2CCC(=O)NC[C@@H]2C)[nH]n1
",0.5476,0.8630389785100001,4.29825452687622
"O=S(=O)(c1ccc(Br)s1)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)no1
",4.2255,0.561853867336,2.8676392131896726
"CN[C@H](Cc1cc(Br)ccc1OC)C[NH+](C)C
",0.7327,0.824000243061,3.7143880474087454
"CC(C)CCN1NC2(CCCC2)NC1=S
",1.9975,0.724923935069,3.750652673239759
"O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc(C2CC2)nn1-c1ccccc1
",3.9966,0.475402516877,2.536748451342841
"COc1ccccc1[C@H](CNc1ncnc2c1cnn2C)[NH+]1CCCC1
",1.2038,0.705513540818,3.9435044227311975
"CC(C)(C)[NH2+]C/C=C/c1cc(Br)ccc1OC(F)F
",3.4256,0.858579994077,3.3855937399046088
"Cc1nc(CC(=O)Nc2cccc(-c3cn[nH]c3)c2)cs1
",3.0228200000000003,0.769051131353,2.2588128512014016
"CCCCCCN1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
",3.7837,0.645617228517,2.9635436895445384
"CC[C@@H](c1ccccc1)N1Cc2cc(NS(=O)(=O)c3ccc(C)c(F)c3)ccc2OCC1=O
",4.80722,0.538814846096,2.9418622304614
"CC(C)(C)C(=O)N1CCN(C(=O)NCc2ccccn2)CC1
",1.4815,0.908670749084,2.1079455513860013
"Cc1ccc([C@@H](C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)N(C)C)cc1
",0.54832,0.776194142623,2.714622734191293
"COCCCN1COc2c(cc3c(c2C)O/C(=C\c2ccc(Br)cc2)C3=O)C1
",4.562119999999998,0.478008350242,2.8075150446626638
"C[C@@H]1CN(c2nc3ccccc3nc2Cl)CCN1C(=O)OC(C)(C)C
",3.7288,0.751149585882,2.7862305612766023
"CC1(C)SC(=S)N(/N=C\c2cccnc2)[C@H]1N(O)C(=O)NC1CCCCC1
",3.5874,0.335076342831,3.507103324255357
"COCCN1CC2(CCC1=O)CC[NH+](Cc1nc(C(N)=O)no1)CC2
",-1.3976,0.688175448514,4.442045748049414
"Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@H](C)O[C@H](C)C1
",1.95092,0.682432731428,2.7928174021832124
"C[C@@H]1Oc2c(C(=O)N[C@]3(C)CCS(=O)(=O)C3)cccc2[C@H]1C
",1.878,0.907465851022,3.710303345179321
"CCCCCC(=O)Nc1cccc(-c2nn3c(CC)nnc3s2)c1
",3.934,0.637462546733,2.2667003625184456
"Cc1nc(-c2ccc(NC(=O)NCc3ccnn3C)cc2)cs1
",3.17372,0.761862834548,2.21583277996684
"C[NH2+][C@H](Cc1cc(F)cc(Br)c1)c1ccccc1
",3.0652,0.8832449953720001,3.342163745780052
"Cn1c(=O)c2c(-c3ccccc3)n(NC(=O)[C@H](O)c3ccccc3)cc2n(C)c1=O
",1.5094,0.543871998963,3.0203029278333737
"COc1ccccc1NC(=O)COc1c(Br)cc(C#N)cc1OC
",3.3554800000000005,0.801719665089,2.00384887746878
"C[C@H]1COc2ccccc2N1C(=O)c1csc(-c2ccco2)n1
",3.8308,0.6956197823360001,2.9202641986578293
"Cc1cc(Cl)ccc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
",1.71632,0.805446526612,3.1438178010729203
"c1cc(CN2CCN(c3ncnc4ccsc34)CC2)cc(-c2ccncc2)c1
",4.0755,0.508511305809,2.3068438083989267
"C=CCN(Cc1ccccc1)C(=O)N[C@H]1C[C@H]1CCC
",3.5728,0.737630315369,3.066754131885869
"CCc1nn(C)c(CC)c1CNC(=O)[C@H]1CCO[C@H]1C
",1.5861,0.8981211834720001,3.6651387914368447
"CCc1ccc(C(=O)CCC(=O)NN2CCOCC2)cc1
",1.5753,0.8153969077750001,2.131652081970632
"CC(C)N(C[C@@H]1CCCCO1)C(=O)c1ccc(F)cc1Cl
",3.8988,0.815750115028,2.618622818672483
"C[C@H](C(=O)OC(C)(C)C)N1CC[NH+](CCCO)CC1
",-0.7005,0.679175356728,4.2962859510954585
"Cn1cccc1C[NH+]1CCC[C@H]1C(=O)Nc1nccs1
",0.6676,0.8852371993639999,4.525771484950228
"C=CCC[C@@H](O)C[NH+]1CCC(O)(C(F)(F)F)CC1
",0.2856,0.642192889819,4.9263704199881975
"OC1(C(F)(F)F)CC[NH+](Cc2ncc(-c3cccc(Cl)c3)o2)CC1
",2.4671,0.8821385110850001,3.759547384931465
"O=[N+]([O-])c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
",3.3392,0.366860909367,2.199253699801769
"O=c1c([N+](=O)[O-])c(Oc2ccccc2OCC(F)(F)F)nc2ccccn12
",3.3361,0.487781386272,2.5504958079918687
"Cc1cc(NC(=O)C[S@@](=O)Cc2c(Cl)cccc2Cl)no1
",3.17722,0.888759499683,2.9830846223860115
"CC(C)Oc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1
",3.5925,0.369934245451,2.2468934894636607
"CCCCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@H](C(=O)c3cccs3)[C@@H]2C1=O
",4.2697,0.493346342604,3.8243928622713206
"O=C(Cc1cccc2cccnc12)Nc1ccc(N2CCc3ccccc32)cc1
",5.1102,0.514604078931,2.0719074975498484
"Cc1cccc(-c2cncc([C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1
",4.61092,0.641796915093,2.661811470282876
"CO[C@@H]1CC[C@@H]2OCCN(Cc3cn(C)nc3C)[C@H]2C1
",1.49682,0.848504692069,3.7085891437078873
"O=C(CCc1nc2ccccc2s1)N1CCc2cc([N+](=O)[O-])ccc21
",3.7264,0.513868562443,2.2695300823304887
"COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1OC
",1.6858,0.6447513467880001,2.5264128231922456
"C[C@@H](C(=O)N(C)Cc1ccccc1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21
",4.4256,0.531038695708,2.7746130804327933
"CCN(C(=O)Nc1cccc(CC(F)(F)F)c1)C1CCCC1
",4.5878,0.8278080829510001,2.2487700154465298
"O=C(Cc1cccc(F)c1)N[C@H](Cc1cc(=O)[nH]c(C2CCC2)n1)c1ccc(F)cc1
",3.9583,0.583438556085,2.980055201095181
"CCC(C)(C)NC(=O)[C@H](C)[S@](=O)Cc1nnc(-c2ccccc2)n1C
",2.4241,0.8205125003399999,3.3972408467839577
"C[C@H]1CC(C(=O)OCCCc2cccnc2)C[C@H](C)O1
",2.761,0.609726125372,3.0754140509142087
"C[C@H]([NH2+][C@H](C)c1nncn1C)c1ccoc1
",0.7937,0.8436901774359999,4.557996366498633
"Cc1cccc([C@@H]2CC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CN2C(=O)Cc2ccccc2)c1
",4.56252,0.548238630081,3.027748017288045
"CC(C)C[NH+](CCC(N)=S)[C@H]1CCOC2(CCOCC2)C1
",0.9317,0.7267836798080001,5.299933356947722
"CC[C@@H](C)NC(=O)N1CCC(c2nc(CCNC(C)=O)cs2)CC1
",2.5092,0.824907428292,2.8769441412698833
"CN1CC[C@@H]([NH2+]C[C@@]2(C)CCCO2)C1=O
",-0.6504,0.705988847226,4.838674636327845
"COc1cccc([C@@H](C)CC(=O)NCC2(O)CCOCC2)c1
",1.8465,0.846993253421,2.8071842444832864
"Cc1cc(NCC2(C(N)=O)CCOCC2)c(Cl)cc1[N+](=O)[O-]
",2.25062,0.63815228222,2.753127972571372
"CCOc1ccc(C[C@]2(c3ccc(Cl)c(Cl)c3)NC(N)=NC2=O)cc1
",3.2746,0.8233954724629999,3.119650131271825
"Cn1ncnc1CNC(=O)Nc1nc(-c2ccccc2)cs1
",2.2603,0.775025237768,2.200437539879065
"CCOc1cc(C(=O)N2C[C@H](C)CC[C@@H]2C)ccn1
",2.7409,0.836479027718,2.96599506399267
"C[NH2+][C@H]1CC(C)(C)c2c(C)cc(Cl)c(C)c21
",2.87244,0.769110440855,4.322165831981978
"C[NH+](C)CCN1C[C@H](C(=O)NNc2ccc(F)cc2)CC1=O
",-0.7382,0.633902941504,3.576773464676103
"CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC#N)nc1
",2.65048,0.775309119506,2.5506897742783234
"NN1C(=O)[C@](O)(c2ccccc2)c2ccccc21
",1.1428,0.587407800148,2.838532976549283
"CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)C1=O
",3.9162,0.6912624384360001,3.150209086999608
"CC(C)c1cccc(OCC(=O)NCc2nnc3n2CCC3)c1
",2.0429,0.889856069889,2.218826486260548
"CC[C@@H](NCc1cnc(-c2ccc(C)cc2)s1)C(=O)N1CCOCC1
",2.84552,0.85549195964,2.8212158455575413
"O=C([O-])Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(Cl)c(Cl)c3)C2=O)cc1
",2.0298,0.790808381121,2.9506979449984048
"Cc1n[nH]c(S[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)n1
",-0.78178,0.77261545815,5.401481627574227
"Cc1ccccc1-c1c(Cl)nc(-c2cccnc2)nc1Cl
",4.8208199999999986,0.608336453108,2.215428235816784
"C[NH2+][C@H](CCC[C@@H]1CCCO1)C1([NH+](C)C)CCC(C)CC1
",0.9909,0.731592699811,4.964392476380384
"O=C1c2cccc3cccc(c23)N1CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
",2.0931,0.731880687606,3.3751917509750093
"O=C(Cn1cc(C(F)(F)F)ccc1=O)N[C@H]1c2ccccc2C[C@H]1O
",1.6416,0.889765717017,3.0817896958888173
"CCOc1cccc([C@@H](C)NC(=O)Nc2ccc3oc(=O)ccc3c2)c1
",4.0744,0.653210485343,2.4843271549776134
"C=CCn1c(Cn2cnc3ccccc32)nnc1SCC#Cc1ccccc1
",4.0059,0.275755091946,2.6302331239027
"C[C@H](c1nc(Cc2ccc(F)cc2)no1)n1ccc(C(F)(F)F)n1
",3.6241,0.6632741936909999,3.0595418450586305
"CCc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
",4.1434,0.738905880808,2.439831675737082
"COCCCn1c(C)cn2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12
",2.15946,0.45907891148,2.6621183330162257
"C[C@@H](Sc1nncn1C)C(=O)NCc1ccncc1
",1.0071,0.837270582775,2.6688545785464406
"CC[NH2+]Cc1cnc([C@@H]2CN(CC)CCO2)nc1
",-0.0469,0.8209030448219999,4.082989206970445
"O=C(Nc1nc2c(s1)CCCC2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.1526,0.903038181864,2.681523537865232
"COc1ccccc1-c1[nH+]c2cccc(C)n2c1NC(C)(C)C
",3.94782,0.7683875079019999,3.278354436435372
"CC[C@@H](NC(=O)N(C)C[C@H](O)C1CC1)c1ccc(C)c(F)c1
",2.99752,0.839854871934,3.2069960723266284
"Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1CCOCC1
",2.36442,0.907366548822,2.5556286979674017
"C[C@@H]1CCC[NH+](Cc2c(O)ccc3c2O/C(=C/c2ccccc2OC(F)F)C3=O)C1
",3.4246,0.718625635556,4.272911426150936
"CCOC(=O)[C@@H](Oc1c(Cl)c(C)nc(C)c1Cl)c1ccccc1
",4.68844,0.698863849945,2.8724362504865986
"CC(C)c1nc2ccccc2n1C[C@H](O)COc1ccc(Br)cc1
",4.3621,0.652818272428,2.511721169027025
"Cn1c(=O)c2c(nc(C[NH+](C)Cc3ccccc3)n2CCN2CCOCC2)n(C)c1=O
",-1.0192,0.549011099974,3.614784921374904
"Cc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)cc3)CC2=O)c1
",4.95852,0.392669350927,3.041941919209112
"Cc1c(OC(=O)C2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12
",4.10042,0.382712692813,2.334286908583584
"CC[C@@H](c1ncc(Cl)cc1Cl)[C@H](C)[NH3+]
",2.5124,0.855953770491,3.9974439030378672
"C[C@@H]1C[C@H]([NH3+])CN(CC(=O)NCc2cccs2)C1
",0.3166,0.8448567275579999,3.6308575252870128
"Cc1nn(CN2CC[C@H]([NH+]3CCCC3)C2)c(=S)s1
",0.69301,0.8422284381280001,4.8218519288639365
"Cc1ccc2[nH]c3c(=O)n(CCC#N)ncc3c2c1
",2.0999,0.7615837702760001,2.6075540717296453
"FC(F)C[NH2+]CC1CCC1
",0.615,0.6157814865169999,4.394505264111411
"Cc1ccc(/C=C/C(=O)Nc2cnn(CC(F)(F)F)c2)o1
",2.99872,0.873732282107,2.5940043631377403
"Cc1c([C@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)oc2ccccc12
",1.61292,0.940023185026,3.765806125662598
"N#CC1(NC(=O)c2cc(F)ccc2[N+](=O)[O-])CCCCC1
",2.69018,0.680691257335,2.4066849997425153
"CN(C)c1cc(CNC(=O)N2CCOC[C@H]2C2CC2)c2ccccc2[nH+]1
",2.0403,0.917347592782,3.9068997121501714
"CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N=C2S1
",4.38661,0.731189981254,2.780930884914945
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC(=O)NC(C)(C)C
",1.2458,0.8912655167569999,3.0210366329524434
"O=C(NCc1cccnc1)N(CCc1cccc(F)c1)C1CC1
",3.1374,0.878311658407,2.097460751994813
"CC(C)N(Cc1ccc([N+](=O)[O-])cc1)Cn1nccc1-c1ccncc1
",3.7214,0.465222670113,2.5211687826029525
"COc1cccc2cc(C(=O)Nc3cccc(Br)c3)c(=[NH2+])oc12
",2.116,0.740319611038,2.5637409564057863
"N#Cc1cccc(OCCCSc2ccccc2F)c1
",4.25858,0.563844755615,2.0089839651527104
"C/[NH+]=C(/NCCc1cn2ccccc2[nH+]1)N[C@@H]1C[C@H]1C
",-1.0501,0.517094334968,5.257264253343361
"N#Cc1ccccc1N1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1
",1.5990799999999998,0.91853136182,2.2036321350936987
"O=C(Nc1cccc(NC2CCCC2)c1)c1ncncc1Cl
",3.7368,0.8755524822840001,2.1604308091098328
"Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@@H](C)C(C)C)cc12
",4.16972,0.7511305934929999,2.6414988535085784
"CC1(C)CC[NH+]1Cc1cccc(OCCCC#N)c1
",1.93638,0.797325413976,3.9095417580336207
"Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCc2ccccc2Cl)c1
",1.92152,0.6580701264109999,2.202025662137721
"CCOC[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1
",0.3028,0.7904542667610001,2.753225656769308
"Cc1noc(C)c1CCNC(=O)CCn1cnc2c(c(C)c(C)n2-c2cccc(F)c2)c1=O
",3.2969800000000005,0.457233491741,2.6686301758329023
"N#Cc1cccc(C(=O)N(Cc2cccs2)C[C@H]2CCCO2)c1
",3.44118,0.827807198826,2.6898683318380834
"O=C(Cc1ccsc1)N1CCC[C@@H]1c1ccc(Cl)cc1
",4.3077,0.793100462142,2.48758677082008
"Cc1cc(C)n(-c2ccc(N3CCC[C@@H](C(=O)Nc4cc5ccccc5oc4=O)C3)nn2)n1
",3.24064,0.474069302743,3.0053867074105938
"COc1ccc(OC)c(C(=O)C(C#N)C#N)c1
",1.54986,0.739290935971,2.506829458094737
"O=C(c1ccc(Cl)cc1F)N1CCN(Cc2cnc[nH]2)CC1
",2.1602,0.945059330775,2.160984895648296
"Cc1cc(CN2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)ccc1O
",1.42792,0.8198293443379999,3.30390568730785
"Cc1noc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)n1
",3.97336,0.454869218027,2.378702655278442
"Cc1ccccc1[C@H](C)N[C@H](C(N)=O)c1ccccc1
",2.87222,0.8690006420640001,2.5868435766516296
"NC(=O)c1cccc(CNC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)c1
",2.3445,0.8902123873059999,2.6242376049525387
"Cn1ccc(-n2cc(CCBr)nn2)n1
",0.9382,0.778971058586,3.0537002010767536
"[NH3+]Cc1ccc(OCCc2ccccn2)cc1
",1.445,0.851704074783,2.404574889532864
"C=CCN(Cc1ccccc1)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.5939,0.8029640264579999,4.4176474073498655
"C[NH+](C)[C@@H](CNS(=O)(=O)c1c(F)cccc1F)c1ccco1
",0.7219,0.8340233822959999,3.7200164281061157
"C[C@@H](NC(=O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12)c1ccccc1
",3.1338,0.92279510141,3.0955981431531487
"Cc1ccccc1[C@@H](C)NC(=O)[C@@H](C(C)C)S(=O)(=O)C1CCCCC1
",3.94432,0.802012264358,3.2764229734807917
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)C1
",0.6088,0.8709884209029999,3.730992634538337
"CN(C)c1ccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cn1
",0.2516,0.821964376264,3.1860152526907117
"CC(C)c1nc(NC(=O)NCC2(c3c(F)cccc3F)CC2)n(C)n1
",3.07,0.8609739978319999,2.876076801787504
"C[C@@H]1CC[C@@H](C)[NH+](CC(=O)NCc2ccccc2CN2CCOCC2)C1
",0.8383,0.802792090494,4.063405477456225
"CSCC[C@@H](NC(N)=O)C(=O)N[C@@H](C)c1cc(C)sc1C
",2.3321400000000003,0.71851793838,3.1425854126813717
"C[C@H](NC(=O)[C@@H]1CCc2cn[nH]c2C1)C(=O)N1CCCCC1
",1.0318,0.887422102835,3.2463527867985977
"Cc1ccc2nc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)sc2c1
",4.62756,0.7199673764069999,2.4114881137153468
"CC(C)OC1CCC(NC(=O)Nc2cncc3ccccc23)CC1
",4.0925,0.855498565543,2.3636455130201193
"CCCc1nc(CS(=O)(=O)CC(=O)N2C[C@H](C)C[C@@H](C)C2)cs1
",2.5149,0.7824378265180001,3.3520988729153443
"COCCN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1C
",2.73374,0.781941123815,2.192270898170364
"CC(C)(C)CC(=O)Nc1ccc(F)cc1F
",3.3395,0.809280097946,1.8300704533703092
"CC[C@H](C)CS(=O)(=O)Cc1nc(-c2ccco2)no1
",2.2905,0.8099647279719999,3.146203102977984
"CN(C(=O)[C@@H]1CSCN1S(=O)(=O)c1ccc(F)cc1Cl)C1CC1
",2.1635,0.807939223272,3.0787157967467897
"O=C(Nc1cnc(-c2ccccc2)s1)[C@@H]1CCCN1C(=O)Cc1cccs1
",4.0438,0.680976303742,2.845521340449688
"COc1ccc(-c2cc(N3CCN(C(=O)Nc4ccccc4OC)CC3)ncn2)cc1
",3.5149,0.666156518108,2.105246780525473
"CC1(C)CCN(C(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)C1
",2.40868,0.8098905677320001,2.4538930131447203
"NC(=O)C[NH+]1CCC(C(=O)N2CC(c3ccccn3)C2)CC1
",-1.2124,0.772117310257,3.670608965127204
"CN(CC#Cc1ccc(Cl)cc1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",2.589,0.799574310576,3.4729064717946745
"CCCC(=O)Nc1ccn(C)n1
",1.1587,0.7430995689659999,2.078356946023222
"C[C@H](CC(=O)N1CCOC[C@@H]1C1CC1)c1ccc(Br)cc1
",3.5801,0.8086591715620001,3.0890576654286246
"C=CCN1C(=O)c2ccccc2N[C@@]1(C)c1ccc(OCCOC)cc1
",3.6384,0.5945792500479999,2.9389412921917515
"CS[C@H]1CC[C@H](NC(=O)[C@@H](C)c2cccc(C)c2)C1
",3.49882,0.891885124842,3.297389773316791
"COc1cc(F)ccc1-c1ccc(=O)n(Cc2ccc(OC(F)(F)F)cc2)n1
",4.0049,0.592338460092,2.2047951186271586
"CC[C@@H]1CCCC[C@H]1OCc1cnc(NN)s1
",2.9141,0.6217669140659999,3.4938913018762587
"O=C([O-])CC1(NC(=O)c2csc(-c3ccsc3)n2)CCC1
",1.6641,0.915331168993,3.05925431143608
"CCN(Cc1ccccn1)C(=O)N(CC(=O)[O-])CC(=O)[O-]
",-2.1747,0.598807687898,3.3068938228613187
"CCCc1cc(NC(=O)C(=O)NC[C@@H](C)c2ccc(F)c(F)c2)n(C)n1
",2.5092,0.7725737211239999,2.9518634379561512
"C=CCn1nnnc1S[C@H](C)C(=O)Nc1cc(Cl)ccc1OC
",2.6404,0.606284295685,2.7222543823547305
"O=C(C[C@H]1CCCCO1)N[C@@H](C(=O)[O-])C1CCCCC1
",0.7606,0.820734251268,3.425651297877772
"O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1cccc(F)c1
",4.0561,0.385279202107,2.3087247784060683
"NNC(=O)[C@@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2)C1
",1.8355,0.499830351569,2.5694342509261823
"COc1cc(C(=O)Nc2ccc(F)cc2)nc2ccc(Cl)cc12
",4.2882,0.747143541159,1.8380384711986864
"COc1cccc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2F)n1
",2.0059,0.887661927626,2.8390867999371494
"CCCc1nnc(NC(=O)NC2CC[NH+](CC3CCCCC3)CC2)s1
",2.2397,0.7247345932100001,3.5207340602019324
"O=C([O-])c1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])ccc1Cl
",0.1983,0.8720452744320001,3.574446632952444
"C[C@@H](Sc1nnc(-c2cccs2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1
",3.2786,0.45603431903,2.7703219558343037
"O=C1c2ccccc2S(=O)(=O)N1[C@H]1CCCc2ccccc21
",2.9087,0.806341375157,2.792215439095127
"Cc1ccccc1-n1ncc(C(=O)OC[C@@H]2CCCCO2)c1C
",3.21504,0.8007719368780001,2.6147274592778067
"CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12
",4.387,0.665355820175,4.106137093735976
"O=C([O-])c1ccc(N/N=C2/CCOc3ccccc32)cc1
",1.6488,0.8753668724439999,2.595458248427125
"Cc1ccnc(NC(=O)c2cn3cccnc3n2)c1
",1.68502,0.759965151839,2.4060422302378037
"O=C(NCc1cccnc1)[C@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1
",1.9341,0.6836081056000001,3.1095469328526555
"COc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1
",2.0476,0.729437506808,2.070619275431895
"CC[NH2+][C@H]([C@@H]1CCOC1)[C@@H]1CCCc2cccnc21
",1.4899,0.9003145649169999,4.424566623824774
"CCc1cccc(N[C@H]2CCCS[C@@H]2C)c1
",3.945,0.8222998843709999,3.1870414501106747
"CCOc1cc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C32)ccc1OCC(N)=O
",1.82298,0.787308772362,3.819547391449863
"CCCn1c(=N)n(CC(=O)OC)c2ccccc21
",1.50527,0.8403304775560001,2.226049887530376
"[NH3+]CC(=O)c1cccc(OCC(F)(F)F)c1
",1.0523,0.802345034368,2.7343749511980637
"O=C(NCCS(=O)(=O)N1CCSCC1)c1cc2ccccc2n1Cc1ccccc1F
",2.9371,0.582092252773,2.5061387943543423
"CC[C@H](C)n1cnc(S(=O)(=O)N2CCN(c3[nH+]ccn3C)CC2)c1
",0.5176,0.800639878698,4.114420375483429
"Cc1ccn(C[C@H](C)[NH2+]Cc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)n1
",2.35232,0.7114353854359999,3.7023374056875498
"CSCC(=O)NNC(=O)NC[C@H]1[C@H]2c3ccccc3C[C@H]21
",1.2657,0.742233305443,3.5969305315016555
"CCN(C(=O)c1ccc(OC)cc1)c1ccccc1S(=O)(=O)CC
",3.1555,0.793948267896,2.0863943424515567
"O=C(OCCNc1cccnn1)c1ccc(Br)cc1F
",2.6471,0.667338272941,2.2866226779825296
"Cc1ccc([C@@H]([NH3+])c2cc(C)c(Br)s2)o1
",3.05174,0.895368380359,4.055026433625715
"C[C@@H]1CCN(C(=O)N[C@@H](c2ccccc2)c2cccc(Cl)c2)C[C@@H]1O
",3.8417,0.847853701364,3.071622275090116
"O=C(NCC#Cc1ccccc1)c1cc(Cl)cc2cccnc12
",3.6697,0.712267114779,2.239334950930205
"Cc1cc(CSc2ccccc2C(=O)NCc2cn3ccccc3n2)no1
",3.85302,0.499667865386,2.446882339637437
"COc1cc(C(=O)NCc2ccc3ccccc3c2)ccc1OCC(N)=O
",2.6425,0.6719318193960001,1.8398444433565029
"CC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
",5.947,0.188632689949,2.4831434837315243
"C[C@@H]1OCC[C@H]1C(=O)NCC(C)(C)c1ccc(F)cc1Cl
",3.2979,0.909938716278,3.3857443051047387
"CCOC(=O)c1c(C)oc2c1c(/C=[NH+]/c1ccccn1)c([O-])c1ccccc12
",2.37092,0.437853628676,3.5450546600472777
"COc1ccccc1N1CCN(CCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1
",4.0988,0.675866640351,2.2402883189870124
"CCCc1nn(C)c2c1[nH]c(=S)n2CC[NH+]1CCCCC1
",1.45369,0.829541304083,4.303435158893708
"Cc1cc([C@H]2OCC[C@H]2C[NH2+]C(C)(C)C)c(C)s1
",2.80444,0.890317575676,4.501786142887901
"CC(C)[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1
",2.0095,0.762518959773,4.031307092244022
"[S-]c1nnc(-c2cc(Cl)cc(Cl)c2)o1
",2.9492,0.718168534579,3.0979456744495346
"C[C@@H](O)C[C@@H](CNC(=O)c1ccon1)c1ccccc1
",1.9591,0.848668379207,3.1547015003069205
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)s1
",4.92772,0.416692915146,2.9346867883822547
"CN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1cccc(O)c1
",3.0210000000000004,0.856484107958,2.5506178626812623
"COc1cc(/C=C/C(=O)Nc2cncc3ccccc23)ccc1OCC#N
",3.79768,0.656383159719,2.3209324707137617
"O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
",3.0116,0.78218051288,2.1511908467264518
"CC(C)(C[NH3+])NC(=O)NC1CCCC1
",0.2487,0.614786617473,3.0037627719269557
"C[C@@H](NC(=O)[C@@H]1COc2ccc(F)cc2C1)c1ccc(-n2cccn2)cc1
",3.4399,0.754443838847,2.997014563047495
"C[NH+](CC(=O)Nc1c(Cl)cccc1Cl)Cc1nc([O-])c2sccc2n1
",1.7251,0.6924822316079999,4.199333647755339
"COC(=O)/C=C/c1ccc(-c2cc(Cl)c(C)cc2[N+](=O)[O-])o1
",4.00282,0.354629225984,2.457674126417526
"CS(=O)(=O)CCCc1ccc(Cl)cc1
",2.3172,0.7997624489,1.704461557352058
"NS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
",0.6275,0.879335519423,2.054183218692078
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)N1C[C@@H](CO)OC[C@H]1C
",2.45552,0.832997042968,3.3624066535328234
"CCCc1noc2nc(C3CC3)cc(C(=O)N3CCCSCC3)c12
",3.6318,0.824692855913,2.7839966835886814
"Cc1csc(CCCCNC(=O)[C@@H]2SCCc3sccc32)n1
",3.98252,0.771735664333,3.3649665723368845
"C[C@@H](NC(=O)[C@H]1CCC(=O)NC1)c1ccc2c(c1)OCCCO2
",1.5513,0.894576573942,3.0745901816066534
"CCCCCCNC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",2.4942,0.577683710412,3.815478036664016
"C[C@H]1C[C@@H](C)CN(c2c(-c3ccccc3)c(=O)c2=O)C1
",2.4319,0.7856847054170001,2.9286037414867945
"CC(C)CC(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.7136,0.853616350126,3.1714937577517412
"CCCOc1ccc([C@H](C)[C@@H]([NH3+])C(C)C)cc1
",2.8454,0.804084005003,3.3181712622885176
"CNC(=O)c1ccc(OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
",4.0736,0.415339541514,2.073424638679757
"Cc1nc(-c2ccc(CNC(=O)Cn3cnc4c(cnn4C)c3=O)cc2)cs1
",1.87832,0.561211764309,2.3482277369703546
"Cc1n[nH]c2ncc(NC(=O)N[C@H]3c4ccccc4C[C@H]3C)cc12
",3.32132,0.664762741739,3.381174608183798
"C[C@@H]1C[C@@H](Nc2cccc(-c3nccs3)c2)CS1
",4.1160000000000005,0.8781259863259999,3.4865963795515054
"NC(=O)NC(=O)OCCC[NH+]1CC[C@H](c2ccc(F)cc2)C1
",0.3929,0.7028942753190001,4.2230887669474795
"COCc1cccc(NC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1
",3.1671,0.7552969716399999,2.5552695899409965
"C[C@@H](O)CC[NH+](C)Cc1cnc(C(C)(C)C)s1
",1.2262,0.842311741928,4.692591396067781
"[NH3+]CC(=O)N1CCC[C@H]1c1ccc(C(=O)NCC2=NN=C(C3CC3)C2)s1
",0.994,0.78667782096,4.00936125061171
"CCOc1ccc(OCC)c(NC(=O)c2cc(C)n(C)n2)c1
",2.77822,0.885656759024,2.044164719103529
"COc1ccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
",3.0815,0.735972677894,3.4011065832263565
"CC(=O)/N=C1\NC(=O)/C(=C\c2cn(C(C)=O)nc2-c2ccccc2)S1
",2.3166,0.83672531168,3.0777437636491696
"CC(C)CN1C[C@@H](C(=O)NCCN2CCN(c3ccccc3)CC2)CC1=O
",1.4293,0.7948103798370001,2.561254407382755
"CC[NH+]1CCN([C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1
",0.9109,0.882636759928,3.9822259554476496
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
",2.5646,0.532008412379,1.8616647963927129
"COc1ccc(C[NH+](C)Cn2nc3n(c2=S)CCCCC3)c(OC)c1
",1.83009,0.8010725653499999,3.7967935270309963
"COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
",1.60232,0.6638944845220001,2.4541851515661985
"Cc1cn2c(=O)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c(C)nc2s1
",0.90044,0.774551403758,3.453741999403693
"Ic1nc(-c2ccccc2)[nH]c1I
",3.2859,0.724770525062,2.5493041990732745
"CC(=O)N1CCC(CCC(=O)N2Cc3ccccc3N(C)C[C@H]2C)CC1
",2.8922,0.828666626514,2.9004920967370755
"C[C@H](NC(=S)NNC(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1)C1CC1
",1.8326,0.5576812310379999,2.9459921119100643
"CC(C)C(=O)Nc1cc(C(=O)N2CCCCCC2)nn1-c1ccccc1
",3.483,0.8937252257930001,2.1061808408150124
"Cc1ccncc1NC(=O)NCC[C@H](C)c1ccccc1
",3.70532,0.854120417433,2.419414383659221
"CN1C(=O)c2ccccc2N[C@H]1/C=C/c1cn(Cc2ccccc2)nn1
",2.8634,0.7837748182,3.1207878235409137
"Cc1c(C(=O)CSc2nc3ccccc3o2)c2ccccc2n1C
",4.60292,0.385618742517,2.2522582220502194
"CCCOc1ccc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
",3.3038,0.80018082667,3.755143000205552
"C[C@@H](SCc1nnnn1C1CC1)C(=O)NCC(F)(F)F
",1.3082,0.8671817673810001,3.1875419432338736
"Cc1c(-c2nc3cc(Cl)ccc3o2)cccc1N1C[C@@H](C(=O)Cl)CC1=O
",4.57492,0.5885909542369999,2.9182606952618397
"COC(=O)c1cccn1C1CC[NH+](Cc2cc(Cl)ccc2O)CC1
",2.0537,0.8344310027940001,3.577509727066942
"CC[C@@H](NC(=O)N1CCN(C(=O)C2CCCCC2)CC1)c1ccc(OC)cc1
",3.5804,0.8192934194079999,2.5134469617358683
"Cc1cccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)nc2)c1C
",4.5460400000000005,0.6116097776089999,2.101280423376481
"Cc1cncc(C(=O)NCCCc2nc(C(C)C)no2)c1
",2.25902,0.826327108311,2.3417043766251293
"C=CC[NH+](CC1CC[NH2+]CC1)C(C)C
",-0.5609,0.575317148331,6.107988390339308
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(C)Cc1ccc(Cl)nc1
",2.91214,0.854262448826,3.1013264281061157
"CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC[C@@H](C)C3)nc2N)cc1
",3.2513,0.869203792802,2.832778714229173
"CS[C@@H]1CC[C@@H](NC(=O)CNC(=O)c2cc(-c3ccccc3)on2)C1
",2.4717,0.827071315838,3.127059511942329
"C[C@@H]1Cc2ccccc2N([C@H](C[NH3+])CC(N)=O)C1
",0.1711,0.817268377967,3.7636974709883697
"CC(C)(C)[NH2+]C[C@@H]1CCCO[C@@H]1C1CC1
",1.5535,0.7614638496699999,4.392262736033018
"CCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CCCC2
",2.4645,0.594228887183,3.59092786108549
"COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=O)N(C(C)C)C1=O
",3.7487,0.708511405355,2.4440275663867386
"COc1cc(OC)cc(C(=O)N2CCc3nc(NC(=O)c4ccccn4)sc3C2)c1
",3.0061,0.669687021419,2.3698137465127878
"COc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
",2.6745400000000004,0.678994130369,2.1878613464534062
"COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl
",2.6066,0.713876459532,3.605424095348704
"CCCCCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N=C2S1
",5.23837,0.247430108036,3.0536202039343987
"CSCc1cccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)c1
",2.8817,0.913114149601,2.12578111912768
"C#CCn1c(COc2ccccc2)nc2ccccc21
",3.2485,0.663948671957,1.9919447393288559
"CCNC(=O)N1CCN(C(=O)/C(C#N)=C\c2cc(C#N)n(C)c2C)CC1
",0.98588,0.65434976482,2.8058522413596516
"CC(C)[C@H]1C[NH2+]CC[C@@]12CC[NH+](C(C)C)C2
",-0.0909,0.676733185893,6.70496503076375
"CCC(=O)N1CCc2nnc([C@@H]3CCC[NH+]3C)n2CC1
",-0.5776,0.820026545315,4.424619718930404
"C[C@@H]([NH2+]C[C@@H](c1ccco1)N(C)C)c1ccc(F)cn1
",1.741,0.881874802828,4.109717752475803
"Cc1ccc(CCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c(C)c1
",2.2031400000000003,0.8677221065799999,3.0042153356175074
"COc1ccc(C2=C[C@@H]([C@@H]3NN[C@@H](SCC(=O)Nc4c(C)cccc4C)N3N)N=N2)cc1
",2.75244,0.473881664526,4.238753006804393
"O=P(Oc1ccccc1)(Oc1ccccc1)N1CCN(c2ccccc2)CC1
",5.0747,0.523909685956,2.2844379431798085
"C[NH+](CCC(=O)N1CCO[C@@](C)(C(N)=O)C1)Cc1ccccn1
",-1.4108,0.7124878667010001,4.403037712201058
"Cc1ccc(CNC(=O)[C@]2(C)Oc3ccc(Cl)cc3NC2=O)cc1
",3.05442,0.831138134542,2.6506173904088026
"N[C@H](c1ccc(Cl)cc1)c1nc(-c2ccc(I)cc2)n[nH]1
",3.7778,0.62662711292,2.827562075966913
"COc1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2c(ncn2C(C)C)n1
",3.7035,0.433454936459,2.601262649326106
"CC[NH2+]C[C@@H](Oc1cccnc1C)C(C)C
",1.3767200000000002,0.799432503586,3.924923574239719
"NC(=O)[C@@H]1CCN(C(=O)CCOc2cccc(Cl)c2)C1
",1.4427,0.902514903846,2.3827065036734343
"Cc1ccc(NC(=O)CN(C)C(=O)C[NH+](C)Cc2ccc(C#N)cc2)cc1
",0.9785,0.778816606707,3.330337955834304
"C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCSCC2)cc1
",-0.1082,0.68040533935,5.101191940814827
"CCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1
",1.3409,0.7268690182619999,3.1318985445926355
"CC(C)CC[C@@H](C)NC(=O)N[C@H](C)c1ccc2c(c1)OCO2
",3.6002,0.82272832977,2.8770516518679528
"CCc1nnc2sc(/C=C/c3ccccc3OC)nn12
",2.9272,0.7331750166680001,2.5273099598476705
"OCc1ccc(Br)cc1-n1cncn1
",1.5221,0.8918400802509999,2.368803662615216
"Cc1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
",2.98282,0.761491436947,1.937446720232892
"Cc1sc2nc(C[NH+](C(C)C)C3CCCC3)nc(N)c2c1C
",2.62624,0.907768245609,4.118503098976229
"O=C1c2ccccc2[C@@](O)(c2ncc[nH]2)N1c1ccc(Cl)cc1
",2.9169,0.7543072985670001,3.0595540327043818
"CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NC[C@H]2C[C@H]3C=C[C@@H]2C3)c1=O
",3.0992,0.7073808168569999,4.522531456944519
"COc1cc(C#N)ccc1OCCOc1c(C)cccc1C
",3.64152,0.743774381146,1.9418161611569784
"Cc1cc(C)cc(CSC[C@@H]2CO2)c1
",2.9354400000000003,0.6990620195749999,2.7834025915227394
"CC(C)[C@H](NC(=O)c1cc(C(N)=O)cn1C)c1nnc2ccccn12
",1.2938,0.737833691031,3.0687964475642286
"CCC(=O)N1CCC(N2Cc3ccccc3C[C@@H]2C(N)=O)CC1
",1.2996,0.924460186843,2.8333181101653815
"C[C@H](O)[C@@H]1CCC[NH+](CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1
",1.1364,0.696289604753,4.408808961725769
"CC(C)c1nccn1CC1=C[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)N=N1
",2.681,0.829513223496,3.919124153761683
"Cc1cc(F)ccc1CCN1CC[C@H](C)[NH2+]C[C@H](C)C1
",1.97032,0.901419279425,3.872266104124156
"CCOc1ccc(Oc2ncc([N+](=O)[O-])c(N)n2)cc1
",2.158,0.659151527325,2.220632828358472
"Cc1ccc(NC(=O)c2nn3ccccc3c2Cl)cc1C
",3.85684,0.75602166514,2.1198092006146982
"CNS(=O)(=O)c1cc(C(=O)NCC2(c3ccc(Cl)cc3)CCCC2)ccc1OC
",3.4985,0.6796405607029999,2.3016991095554147
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)C2
",3.8058,0.8045297379940001,3.9266111634504983
"C[C@H](CNC(=O)Nc1ccccc1Cl)C[NH+]1CCCCC1
",2.1664,0.7691842695479999,3.778481306736144
"Cc1ccc(CC(CO)(CO)c2ccccc2)cc1C
",2.76854,0.871810068254,2.279177333852976
"CCCn1c(=O)n(Cc2ccc(OC)c(F)c2)c2ccccc21
",3.409,0.708821167903,1.9680389445714679
"NC(=O)[C@@H](c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
",4.0244,0.877267048928,2.91561704088317
"CCNC(=O)NC(=O)[C@H](OC(=O)c1c(C)nsc1NC)c1ccccc1
",2.23702,0.668863480305,2.948155637306096
"C[C@@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(F)cc1
",2.5636,0.803069828325,2.3729131424179895
"CC(C)(C)OC(=O)N1CCC[C@@H](CCOCc2cnc(Cl)s2)C1
",4.3503,0.701543451374,3.0415553438931937
"COC(=O)Nc1nc2c(s1)CN(CC(=O)N(C(C)C)C(C)C)CC2
",2.3249,0.879432200928,2.6442704371261136
"COCc1ccc(C(=O)Nc2cc(F)ccc2F)cc1
",3.3635,0.912536942202,1.6253940920947354
"O=C([O-])c1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1
",1.9672,0.593002254952,2.241223439441523
"Cc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(F)cc2F)cc1F
",3.79792,0.8563342876189999,3.6655362079387466
"CSc1nc([O-])nc(C)c1C(=O)N1CCC(OCc2ccccc2C)CC1
",2.71034,0.5780350318590001,2.8571579456436886
"COC(=O)C(C)(C)C[NH2+]Cc1cccc(C)n1
",0.65262,0.7789452863259999,3.4311625684626303
"O=C(NC[C@@H](c1ccco1)N1CCOCC1)c1cc(Cl)cc(Cl)c1
",3.3897,0.860790276995,2.6882248381200777
"CC(C)[C@@H]([NH2+]Cc1ccc(C(N)=O)o1)c1cccc(C(F)(F)F)c1
",2.858,0.841589302466,3.7027503127792
"O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1
",2.0247,0.510987067285,2.221675938235148
"CSC[C@@H]1CCN(C(=O)c2cccc(-c3ccoc3)c2)C1
",3.7717,0.836094332033,2.8360778388925105
"Cc1ccc([C@H](C)NC(=O)C(=O)N2CC3(CC3)c3ccccc32)cc1F
",3.38972,0.825978071722,3.365976015917762
"COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1C(F)(F)F
",4.2662,0.606946153807,1.9815114171721169
"COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(N)s2)c1
",1.0769,0.414062128924,2.4461935805118187
"Cc1cccnc1C[C@H](O)c1ccc(C(C)C)cc1
",3.78952,0.874188603662,2.4430745108154284
"CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc21
",2.90672,0.7632124358519999,2.3297286235837418
"COc1c(Cl)cc(Cl)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N
",2.70886,0.768450766186,2.9386023673983614
"CC(C)c1ccc(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1
",1.4121,0.845728936967,2.6914994257513563
"Cc1noc(CCN[C@H](C)c2cnn(-c3ccc(F)cc3)c2C)n1
",2.9045400000000003,0.746629340339,2.8437112142758934
"Cc1ccc(C)c(N2C(=O)S[C@@H](CC(=O)Nc3ccc(O)cc3C)C2=O)c1
",3.91466,0.754627078885,2.780543585771934
"N#C[C@@H](C(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)NC1CCCC1
",3.29598,0.582162990892,2.9239948669232145
"C1=NN=C(c2cccs2)C1
",1.9267,0.5874722649040001,3.2077924435985903
"Cc1cnc2c(c1)nc(CCl)n2[C@H]1CCCC[C@H]1C
",4.22972,0.73846718996,3.3030860654440497
"CC(C)(C)n1nccc1NC(=O)C(=O)N[C@H]1CCCC[C@@H]1O
",0.9963,0.7201202894959999,3.399507402183213
"CCn1cc(C[NH+](C)[C@@H]2C[C@@](C)(OC)C2(C)C)cn1
",1.1213,0.877079355663,4.929408931517082
"O=C([O-])c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
",-2.099,0.525663832877,3.932762440652496
"Cc1cc2c(N[C@@H](C)[C@@H]3CCCO3)ncnc2s1
",2.97912,0.915321089948,3.3710478141836346
"COc1cccc([C@@H](C)N[C@H]2CCCN(Cc3ccccc3)C2=O)c1
",3.537,0.855310283221,2.6906518196346365
"CCc1nn(C)c(OC)c1CN1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",0.4901,0.894982488187,5.05320173701951
"CC1CCC(C[NH3+])([NH+]2CCCC2)CC1
",-0.1441,0.63841348013,5.126067893384446
"CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Cl)c(OC)c(OC)c1
",2.8007,0.7950827417730001,3.2162056373060963
"CC(=O)N(C)c1cccc(NC(=O)CN(C)c2ccccc2[N+](=O)[O-])c1
",2.6524,0.6316948102350001,2.273112696397572
"Nc1ccc(Cl)c(NC(=O)CSCc2ccco2)c1
",3.3871,0.813735728018,2.111523302498876
"O=C(COC(=O)c1ccc2c(c1)OCCO2)NC(c1ccccc1)c1ccccc1
",3.5204,0.623078159898,2.0146332984724573
"C/C(CC(=O)Nc1ccc(Cl)cc1)=N\c1ccc(Br)cc1
",5.2237,0.7137309275589999,2.0805964235612446
"C[C@H]1CCC[C@@H](NC(=O)CSc2nncn2-c2cccc(Cl)c2)[C@@H]1C
",3.9537,0.772589020561,3.239437659705501
"CC(C)N(C(=O)Cn1nc(-c2cccc(Br)c2)ccc1=O)C(C)C
",3.3182,0.770682447791,2.319533395705994
"Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2nc4ccccc4s2)CC3)no1
",3.50002,0.526963607443,2.6235132731695767
"CCCNc1ncc(CSc2nnc(C)s2)s1
",3.41722,0.8078575736460001,2.6567884028766624
"CCOC[C@H]1CCN(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C1
",2.7166,0.8575921181899999,3.1166052808218616
"CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]1CO1
",3.91,0.745399955182,4.4970243227035365
"C[C@@H](C[NH+]1CCCCC1)OC(=O)COc1ccc(Cl)cc1Cl
",2.3727,0.80410104448,3.8498353611085965
"Cc1cc(C)c(-c2ccc([C@H](O)CN3CCOCC3)cc2)c(C)c1
",3.64446,0.906822095189,2.523195150927476
"C[C@H](N[C@H](C)C(=O)NCc1ccccc1)c1nc2c(s1)CCCC2
",3.3774,0.8289989647759999,2.9917746081838
"CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3ccccc3)c3cccc(C)c3)ccc21
",4.68962,0.559442760704,2.213536221084915
"C[C@@H](c1ccccn1)[NH+](C)CC(=O)NCc1ccccc1[N+](=O)[O-]
",0.8819,0.591791413587,3.7424406492160953
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(F)c(F)c1
",3.0552,0.882171010309,2.7248707410472117
"CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCCC[C@H]2C)ccc1OC
",2.0175,0.826851539078,2.7462617490352517
"Cc1ccsc1C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1
",2.29692,0.8923549362200001,3.232246045163184
"O=S1(=O)C[C@H]2SC(Nc3cc(F)ccc3F)=N[C@@H]2C1
",1.6451,0.86403912346,3.5047149478823663
"O=C1CCC(=O)N1CCNc1cc[nH+]c2cc(Cl)ccc12
",1.8682,0.882756192267,3.3530259281244774
"CC(C)CN(C(=O)COc1nnc2ccccn12)[C@@H]1CCS(=O)(=O)C1
",0.7798,0.762263521093,3.248342219183913
"O=Cc1ccc(OCc2ncc(-c3cccs3)o2)c([N+](=O)[O-])c1
",3.7028,0.377482152267,2.483909003743065
"CC1CCC([NH2+]C2CCN(c3nccs3)CC2)CC1
",2.254,0.923038941599,3.6445445479201215
"COc1ccc(NC(=[NH2+])S(=O)(=O)[O-])cc1
",-1.2326,0.396440747907,2.9071065803423792
"Cn1c(=O)cc(SCC(=O)Nc2ccc(Cl)cn2)c2ccccc21
",3.3177,0.7127656023639999,2.218603392225312
"CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Nc1ccccc1-n1cccn1
",3.781,0.531920731147,2.2782028400732606
"[NH3+][C@H](c1ccc(Br)o1)c1cc(Br)ccc1F
",3.275,0.872754724545,3.5558323154984617
"CCC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cc3ccccc3[nH]c1=O)C2
",1.0574,0.889629326672,5.008346423011815
"CCN(C(=O)[C@@H](C)Sc1nnc(C)s1)c1ccccc1
",3.38022,0.7790843629199999,2.6781488113657406
"CCOC(=O)[C@@H]1[C@H]2NC(=S)N(CC)[C@]1(C)Oc1ccc([N+](=O)[O-])cc12
",2.1338,0.376709788892,4.508732282740322
"CCO[C@@H]1C[C@@H](NC(=O)c2ccnc(C(=O)OC)c2)C12CCCCC2
",2.7259,0.8255593716069999,3.796146250250637
"COc1ccc([C@@H](C)NC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)cc1F
",3.78194,0.845544723484,3.2366454575370405
"CCCc1ccccc1NC(=O)N(C)[C@H](CC)CSC
",4.2444,0.782429618769,2.8865439012758305
"CCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCCCC2)cc1
",5.0475,0.619567190133,3.363888871561464
"CC[C@](C)([C@H](N)c1cc(F)ccc1C)[NH+](C)C
",1.44712,0.82652013867,4.167409647816033
"Cc1ccnc(NC(=O)C[NH+](C)Cc2sccc2C)c1
",1.41334,0.883618010124,3.818275734442664
"CC(C)Cc1ccc(CC(=O)NCc2ccc([S@](C)=O)cc2)cc1
",3.4814,0.818042367896,2.497264003497208
"CC(=O)c1c[nH]c(C(=O)NCc2cccc(NC(=O)C3CC3)c2)c1
",2.4958,0.711888182852,2.0823028384331863
"O=C(COc1cccc2ccccc12)NCc1cccnc1
",2.93,0.779373681882,1.7299685642873488
"COc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1O
",1.7033,0.8431269637819999,2.3833167637801638
"CCSc1nc(CC(=O)N2CCC3(CC2)OCCC[C@@H]3OC)cs1
",2.9842,0.738539924569,3.858631587969203
"CC[NH2+][C@@H](C)c1ccc(O[C@@H](C)C(=O)NC(N)=O)cc1
",0.2931,0.714695026196,3.6611324044904574
"Cc1cc(NC(=O)[C@H](C)Nc2ccccc2)no1
",2.42212,0.8676704693549999,2.336968270666929
"CC(=O)Nc1cc(C(=O)Cl)nc2ccc(Cl)cc12
",3.2256,0.847301406871,2.2435196646104387
"Cn1c(/N=C/c2cc(Cl)ccc2O)[nH+]c2ccccc21
",3.102,0.714059466062,3.4209457549056066
"C[C@@H]1C[C@H]1n1c(CCl)nc2cc(Br)cnc21
",3.5135,0.77648204691,3.5201097231419904
"CC[C@H](C#N)[C@H](O)c1ccc(F)cc1C
",2.7173,0.823773804686,3.336204086877294
"CCOc1cc(C)ccc1CNC(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",1.25852,0.7476720296160001,3.7662271352779824
"O=C1N[C@H]2C[C@@](O)(N1)[C@@H]1OC[C@H]2O1
",-1.4984,0.455359997042,5.882413233949735
"Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc3c2CCCC3)c1C(=O)N1CCCC1
",3.54714,0.802431474058,2.47926109870356
"Cc1cc(F)ccc1-c1ccc(C[NH+](CCS(C)(=O)=O)C(C)C)o1
",2.23202,0.831659288073,3.798555046507009
"Cc1ccc(C(C)(C)C(=O)N(C)C[C@@H](O)C2CC2)cc1
",2.50192,0.8956198255060001,2.8945915803891715
"COC(=O)c1cccc(NC(=O)CCn2c(=O)cc(C)c3cccc(C)c32)c1
",3.43374,0.675866473139,2.147134763597574
"Cc1ccccc1NC(=O)CCc1ccccc1Cl
",4.21972,0.8524014797220001,1.5009899691655433
"C[C@H](NC(=O)NNC(=O)c1ccccc1O)c1cccc(C#N)c1
",1.96908,0.649672237808,2.568396035644165
"COC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])sc2c1CCN(Cc1ccccc1)C2
",1.4175,0.726866225258,3.3570316869679626
"CCc1ccc(C(=O)NNC(=O)c2ccc(COc3ccccc3)o2)cc1
",3.4958,0.641547030623,1.9240786245599144
"CC[NH+](C)[C@@H](C)C(=O)Nc1cccc(N)c1C
",0.43882,0.6783590028569999,3.9146744729908582
"CNC(=O)[C@@H](C)CN(C)C(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1
",1.7478,0.7893393798,3.0414074259095507
"O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1)N1CCOC[C@@H]1C1CC1
",2.7391,0.907515726674,3.1555625680500192
"NNc1c(F)c(F)c(C(F)(F)F)c(F)c1F
",2.5474,0.34600498637500005,2.8128407830406403
"O=C1CC2(CCCCC2)C(=O)N1C[C@H](O)COc1ccc2ccccc2c1
",3.2889,0.8096853792659999,3.2231652397714137
"C[C@H](CNC(=O)NC[C@@H]1CCC[C@@H]1O)[NH+](C)Cc1ccccc1
",0.55,0.604288095013,4.181006879569268
"Cc1ccc([C@@H](CNC(=O)NCc2ccccn2)N2CCOCC2)o1
",1.85572,0.841510550201,2.7922877106787194
"CC[C@H]1CCCCCN1C(=O)N[C@H]1CCc2c(O)cccc21
",3.7437,0.848763974654,3.0322319076777173
"CC[C@H](NC(=O)CCc1cc(F)ccc1F)C(=O)OC
",1.9652,0.817404273576,2.471739379131309
"CCOc1ccc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)cc1
",4.24512,0.469427118585,2.433337998444303
"C[C@H]1CC(C(=O)Nc2cccc(Cl)c2SCC(F)F)C[C@@H](C)O1
",4.8393,0.727391987499,3.7149019587685945
"OC[C@@H](O)CS[C@H]1CCO[C@]2(CCOC2)C1
",0.4109,0.770721165527,4.707417219878984
"O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1ncc[nH]1
",3.7157,0.387823003619,2.238880082330489
"c1nn(C[C@H]2CCCO2)cc1NCc1c[nH+]cn1C1CC1
",1.6247,0.886134652935,4.002147683907359
"C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C
",2.802,0.575998730049,3.3211108707707995
"CCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1cccc2ccccc12
",3.81262,0.601684273095,2.64058464765834
"N#Cc1cc(Cl)nc(NNC(=O)c2ccc3[nH]c(=S)oc3c2)c1
",3.16737,0.376763685612,2.91639610433478
"Cc1cnc(CCNC(=O)N2c3ccccc3C[C@@H]2C)s1
",3.15482,0.933146955524,2.889929768274605
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCCCN1C[C@@H](C)O[C@H](C)C1
",1.99502,0.7432872087450001,3.422630207045225
"CCN(Cc1ccncc1)C(=O)c1csc2c1CCCC2
",3.6842,0.839035496066,2.3545079331686125
"Cc1cccc(OCCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
",4.30122,0.818224254857,1.8422187971013848
"CC(C)(O)CC[C@@]1(C(=O)[O-])CCc2ccccc21
",1.1716,0.879370473547,3.5637976177903936
"COc1c(Cl)cc(C[NH2+]C[C@H]2CCCO2)cc1Cl
",2.2444,0.904854082683,3.7299999448750754
"C[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
",2.7727,0.8817731972789999,2.5104799842357632
"CCN1CCC2=C(c3nc4ccccc4s3)C(=N)S[C@H]2C1
",3.86817,0.884962253496,3.420365102448628
"C[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)Cc1ccc2ccccc2c1
",3.7597,0.591935160408,2.4598124493407987
"Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1
",2.4784,0.659446315576,5.1866115320142265
"CC(C)c1noc(CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)n1
",2.6894,0.800915992752,2.899589021762525
"Cc1nccn1-c1cncc(NCC2(C)Cc3ccccc3C2)n1
",3.18772,0.790493536911,2.9043967600339737
"Cn1c([S-])nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
",4.7449,0.437985816268,3.438030576835983
"O=C([O-])[C@H]1CC(=O)N(Cc2ccc(-n3cncn3)cc2)C1
",-0.6343,0.77700064338,3.062870537505374
"COc1ccc(Cl)cc1CSc1cc(F)ccc1N
",4.3622,0.644094169049,2.0426753586188564
"O=C(Cn1ccc([N+](=O)[O-])n1)N[C@H]1c2ccccc2C[C@H]1O
",0.5658,0.645475337348,3.2200108513147265
"CCOC(=O)C1(C)CC[NH+]([C@@H](C)c2ccccn2)CC1
",1.3907,0.854867346332,4.1330433168602445
"CCN(CC1CC[NH2+]CC1)C(=O)c1ccc(C)o1
",1.02352,0.8805106839679999,3.555480584362956
"C[NH+]1CCN(c2ccc(C[NH2+]Cc3cccc4cccnc34)cn2)CC1
",0.2281,0.7102724712720001,3.910142376576548
"C/C(=C/CN1C[C@H]2CCC[NH+]2C[C@@H]1C)C(=O)[O-]
",-1.5659999999999998,0.640883374276,5.799018059194823
"Cc1nc([C@@H]2CN3CCC[C@@H]3CO2)sc1[C@@H](C)O
",2.04052,0.895531835415,3.891772699052352
"CC[C@H](NC(=O)CSc1cccc(OC)c1)c1nc(C)n[nH]1
",2.48132,0.7655329007549999,3.0437212171880024
"O=C(c1cnc(-c2cccnc2)[nH]c1=O)N1CCC[C@H](c2ccccc2)CC1
",3.2418,0.751109504323,2.6724522666139165
"Cc1cnn(C[C@@H]2CCCCN2C(=O)[C@@H](C)OC[C@@H]2CCCCO2)c1
",2.54682,0.790414603247,3.5148285318615127
"O=C(NCC(=O)N1CCCCC1)c1ccc(-c2cscn2)cc1
",2.5524,0.93566773355,2.105326914190824
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1cccc(Cl)n1
",4.13482,0.6970970304359999,2.140983796642473
"CC[C@@H](C)C[NH2+][C@H]1CCN(C2CCCCC2)C1=O
",1.5295,0.79989803353,4.1398204212146155
"CC(C)[C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)[NH+]1CCCCC1
",1.2809,0.609199706386,4.150690312006894
"Cc1nnc(C)c2c(C)n(-c3cccc4cccnc34)c(C)c12
",4.202380000000002,0.508069032028,2.566904270015252
"CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)CCc3cccc(Cl)c3)ccc12
",4.7279,0.5874057801420001,3.1205587245999915
"Cc1nc(C)c(C(=O)N(C)[C@H]2CCN(c3ccccc3F)C2=O)o1
",2.30804,0.866841449572,3.1604023084758097
"Cc1cccc(Nc2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])n1
",5.03332,0.310364521443,2.3814867805254742
"CC1(C)CC[C@@H](CNC(=O)N2CCC[C@H](O)C2)c2ccccc21
",3.0079,0.8717683137379999,3.2212475457809413
"COCCOc1ccccc1C=O
",1.5243,0.51361998998,1.7909017042707818
"CCOc1ccc(CC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1
",3.2748,0.829585589884,2.656499620607676
"Cc1nonc1[C@H]1CCCN1C(=O)c1ccc2nc(C3CCCCC3)oc2c1
",4.54422,0.633704213943,3.135405174681459
"Cc1nc(CN2CCN(C(=O)NCCNC(=O)C3CC3)CC2)cs1
",0.80492,0.755661460869,2.2192325777456747
"C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)/C=C/c2ccncc2)C1
",2.226,0.7870704008589999,3.992261753083597
"CC[C@@H](CSC)N(C)C(=O)[C@H]1C[C@@H]1c1ccccc1C
",3.69852,0.774236820193,3.527221797370016
"C[C@H]1CCC[C@@H](N2CCO[C@H](c3nccs3)C2)C1
",3.0951,0.811995367359,3.649151611371997
"COc1cc(F)c([N+](=O)[O-])c(SCCN2CCOCC2)c1
",2.1668,0.456656051486,2.524450139336992
"C[C@H](O)Cn1c(C2CCCCC2)nc2cc(C(=O)[O-])ccc21
",1.8283,0.940520037397,3.1450169988257186
"N#Cc1ccc(CNCc2ncc(-c3ccccc3)s2)c(F)c1
",4.11068,0.739460342708,2.2809891415157413
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2ccc(C#N)cc2C)cc1
",2.7272,0.88135936502,2.7965971986368228
"O=C(N[C@H]1CCS(=O)(=O)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",0.1641,0.800847845919,4.281393714807093
"c1cc2c(cc1Cc1nn3c(CN4CCOCC4)nnc3s1)CCCC2
",2.4876,0.706508666207,2.5887430989311166
"C[C@@H](c1ccoc1)N1CC[C@H](C[NH3+])C1
",0.9044,0.7903801439300001,4.155436938380902
"CN(C[C@H]1CCCO1)C(N)=[NH2+]
",-1.829,0.38961638058,3.7382710995242814
"COc1ccc2[nH]cc([C@H](C)[NH2+][C@H](c3cccc(C)c3)c3ccccn3)c2c1
",4.29392,0.508496168503,3.6567463759839054
"COc1cccc(N[C@@H]2CCc3ccc(OC)cc32)c1
",3.8032,0.887473035033,2.3306668769208745
"Cc1cc([C@]2(C)NC(=O)N(Cc3c(C#N)c(C)nn3-c3ccccc3)C2=O)c(C)o1
",3.2294400000000003,0.663150699735,3.2044586606547685
"CC(=O)c1c[nH]c(C(=O)N2CCCSCC2)c1
",1.7964,0.822298775152,2.4964473510713248
"C[C@@H](O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1C#N
",1.01558,0.8669542966670001,4.675374678977168
"CC[C@@H](C)C(=O)C(CC)(CC)[NH+](C)C
",1.3049,0.693384168629,4.551635964303803
"Nc1nc2c[nH+]ccc2n1Cc1cc(Br)cs1
",2.3049,0.790686562206,3.8218433479316074
"CCc1ccccc1OC(=O)Cn1ccccc1=O
",2.0163,0.6246691129909999,2.017564328139903
"CCC(CC)S(=O)(=O)/N=C(\[O-])c1c(C)nn(-c2ccc(F)cc2)c1C
",2.25354,0.5807258370080001,3.127926092663439
"CC(=O)N(C)c1ccc(NC(=O)N2CCC[NH+](CC(C)C)CC2)cc1
",1.4478,0.874829108857,3.7781650094371386
"O=[N+]([O-])c1cccc(CNC[C@H]2COc3ccccc32)c1
",2.8606,0.67198756824,2.6765814958912504
"O=C(NCc1cccc(NC(=O)C2CCC2)c1)Nc1ccc(Cl)cc1F
",4.5394,0.686113857625,1.8920143155964304
"CO[C@@H](C)c1nc(C)c(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)s1
",0.95432,0.863606605812,4.575889438384246
"Cc1ccc(C(=O)N2CCN(Cn3nc(C)n(C4CC4)c3=S)CC2)cc1
",2.78133,0.7710162049410001,2.3519323345637666
"CCOC(=O)C1=C(C)C(C(=O)[C@@H](C)[NH+]2CCCC[C@@H]2C(N)=O)=N[C@H]1C
",-0.4106,0.659450900684,5.085451724384723
"CCC([NH3+])(CC)C(=O)Nc1cc(NC(C)=O)ccc1OC
",1.3928,0.7474261153030001,2.7491076314211806
"CC1CC[NH+]([C@@H](CNC(=O)N2CCN(S(C)(=O)=O)CC2)C(C)C)CC1
",-0.3874,0.712913425913,4.048932361394644
"CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NC3CCCCC3)cc21
",2.2686,0.934431230958,2.743603412486
"CCc1cc2c(=O)n(CC(=O)N3CCCC[C@@H]3CC)cnc2s1
",2.8115,0.858743989454,2.8803779918221863
"O=C(c1scc2c1CCCC2)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1
",4.1148,0.8132425307340001,3.025342126240039
"Cc1noc([C@H](NC(=O)[C@@H]2COc3ccc(F)cc3C2)C(C)C)n1
",2.58172,0.928115907831,3.25502296838946
"CC(=O)Oc1ccc2c(=O)c(-c3csc(C)n3)coc2c1OC(C)=O
",3.07552,0.517299474576,2.6618325070796534
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccccc1Cl
",2.373,0.87161451041,2.4325272419146384
"CC(C)(CCO)CNC(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.0169,0.7238394414470001,3.5227503454899702
"CCC[C@@H](CNC(=O)NCc1c(C)nn(C)c1C)C(=O)[O-]
",0.00234,0.760676107452,3.2592464166262545
"COC1CCC(CC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CC1
",1.4857,0.791613086849,3.5933979168931858
"Cc1cn2c(CN(C)C(=O)CO[C@@H]3CCCC[C@@H]3C)c(C)nc2s1
",3.5663400000000003,0.808877905907,3.5368107984698263
"CCC(CC)n1ccc(CCl)n1
",2.983,0.654935696878,2.651403099869377
"C[C@H](O)[C@H](C)SCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",3.0546,0.599294373428,3.1920122795087518
"CN(C(=O)c1cccc(C(F)(F)F)c1F)c1cccc2ncccc12
",4.6693,0.602812456543,2.3052599318288163
"COc1ccc(C(=O)NCCn2nc(-n3cccn3)ccc2=O)cc1OC
",0.8762,0.673702486683,2.2664444433565034
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)C(=O)Nc1cccc3cnccc13)C2
",0.8877,0.7128053203470001,5.068472771233067
"COc1cc(NC(=O)c2ccc(C)cc2C)c(C(=O)N(C)C)cc1OC
",3.27474,0.877766795878,1.956554544408716
"CN(C)C(=O)CCNC(=O)N(C)Cc1ccc(OC(F)F)cc1
",1.9077,0.836116255114,2.1759809640408303
"CCn1/c(=N/C(=O)c2ccno2)sc2cc3c(cc21)OCCO3
",2.2230000000000003,0.721181670391,2.8127041816994383
"C[C@@H]1CN(C(=O)c2ccc(C(N)=S)cc2)C[C@H]1C
",2.0488,0.8335961501350001,2.8628282151014
"O=C(Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1)C1CC1
",4.1447,0.8008921901549999,2.1175305532165343
"CCOC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1
",3.55474,0.585492534412,2.493802269530329
"O=C(CCSc1ncccn1)Nc1ccccc1Cl
",3.2509,0.668028115759,1.93979691555249
"O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(Cl)cc1
",2.2297,0.687991381784,2.7991748711658424
"O=C(CCC(=O)c1ccc2c(c1)CCC2)N[C@@H]1c2ccccc2C[C@H]1O
",2.9127,0.808934621583,2.9528035344601165
"COC(=O)c1ccc(CNCC(C)(C)S(C)(=O)=O)nc1
",0.7809999999999999,0.794398867337,2.583016811356604
"CN(C)C(=O)c1ccc(CNC(=O)NCCc2cc(Cl)cc(Cl)c2)cc1
",3.7371,0.76185402228,2.0132006433098137
"Cc1cc(OC(C)(C)C)ccc1N
",2.75452,0.668999651965,1.977713505664933
"O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",2.1879,0.865566170176,4.047959762270886
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2cccc(-n3nnnc3C)c2)C1
",2.51942,0.775372254142,3.0679797169867244
"O=C(CC1(O)CCCCC1)N[C@@H]1CCC[C@H](C2CC2)C1
",3.1567,0.8186944668520001,3.233490973991132
"COCCn1cc[nH+]c1C1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
",2.6234,0.655767596687,3.1435463814356464
"CCn1cc[nH+]c1CNc1ccc(Br)c([N+](=O)[O-])c1
",2.6049,0.675927122394,3.542030946427275
"COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC
",4.44912,0.452658712522,2.300953281396509
"CCc1nc(C)c([C@H](C)N(C)C(=O)C[C@@H](O)c2ccc(Cl)cc2)s1
",4.31042,0.79396046208,3.289573239519018
"O=C(COc1ccc(N2CCCC2=O)cc1)NN1Cc2ccccc2C1
",2.2392,0.899606260178,2.3095274651721613
"Cc1nn(C(C)C)c(C)c1S(=O)(=O)[N-]c1cc(C(F)(F)F)[nH]n1
",3.2168400000000004,0.901710053218,3.781291311435372
"CCCCNC(=O)CCCN1C(=O)CN(C)C1=O
",0.5769,0.544268945154,2.2025322234801425
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)no1
",1.27862,0.7441909806139999,3.2995724772330832
"C[NH2+][C@@]1(CO)CCC[C@H](Oc2cccc(F)c2F)C1
",1.2105,0.875706506941,4.16202583322344
"Cc1ccccc1[C@@H](c1ccccc1)S(=O)(=O)[C@H](C)C(C)C
",4.54372,0.7754392050200001,3.078338940644752
"CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccc(OCc2ccc(Cl)cc2)cc1
",4.5636,0.617845426423,3.182426480658316
"O=C(Nc1cc(-c2ccncc2)n[nH]1)[C@@H]1CO[C@@H]2C=CC=C[C@@H]2O1
",1.6888,0.903872768898,4.157580874322777
"Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)no1
",3.13452,0.926957616057,2.3457821083887858
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@H](C)C1CCOCC1
",3.06496,0.674548406593,3.0646038860768146
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+](C)CC(C)C)C1
",-2.2184,0.609637616248,6.1899711852177335
"O=C1SCCN1CN(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
",3.0854,0.576038260806,2.798346366380427
"O=C(N[C@@H]1CCc2[nH+]ccn2C1)[C@H]1C[C@H]1c1cccc(F)c1
",1.676,0.928387838714,4.3457657971023975
"CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1
",1.8722,0.7502124791470001,2.9960113914498616
"CCOC(=O)c1c(C)oc2nc(C)nc(N[C@H]3CCCc4ccccc43)c12
",4.50584,0.655839887015,2.992322938851286
"CC(C)(CSc1csc(C(=O)[O-])c1)C(=O)[O-]
",-0.0202,0.713548977072,4.000042980842837
"FC(F)(F)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2ccnn21
",4.8502,0.77160599412,3.7720860473914897
"CCN(C(=O)c1sc(C)cc1OC(F)F)c1ccccc1
",4.32462,0.7883187060100001,2.3702361933764653
"COc1ccc(NC(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)cc1
",2.9375,0.8295411637700001,2.8606845501924063
"CCOc1ccc(-n2c(C)nc3nc([NH+]4CCCC4)nc([O-])c3c2=S)cc1
",1.63591,0.6959817041419999,4.035720367432427
"CCCCNC(=O)CN1CCOC[C@@H]1CC(C)C
",1.6496,0.71017092669,2.774725881526658
"CCc1nc(Cl)c(C)c(N2CCC[C@H]([NH+](C)C)C2)n1
",1.11412,0.855154988401,4.082602310301864
"Cc1nccn1Cc1cccc(NC(=O)c2cc3ccccc3cc2O)c1
",4.35092,0.546530326671,2.0882443050332866
"Cc1cc2c(c(=O)n1Cc1cccnc1)[C@H](c1cccc(Cl)c1)C(C#N)=C(N)O2
",3.4716,0.705158791566,2.9991308442229485
"CC(=O)N(C)C1CCC2(CC1)C[NH+](Cc1ccncc1)Cc1ccccc1O2
",2.2188,0.890629663267,4.419432489920183
"CC[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccccc1
",4.7488,0.748195533048,2.2673696042847755
"COCCN1CCN(C(=O)C(C)(C)c2cccc(F)c2)CC1=O
",1.4205,0.8322268695730001,2.3908188938529538
"CCN(CC)C(=O)CCCNC(=O)Nc1ccccc1Br
",3.2192,0.725905671304,1.983119217249147
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N(CCO)CC(F)(F)F
",2.3174200000000003,0.904855424225,2.705952755913096
"COC[C@](C)(NC(=O)Nc1ccc[nH+]c1N1CCOCC1)c1ccccc1
",2.0206,0.8185013247640001,3.768676370035488
"Cc1cccnc1NC(=O)c1ccc(C[NH3+])o1
",0.97722,0.83881960693,2.7636694664559407
"O=C(N[C@H]1CCN(CC(F)(F)F)C1)[C@H]1SCCc2sccc21
",2.8313,0.903576501499,3.7519555163271328
"CC[C@@H](C)/C=C(/C[NH3+])C(C)C
",1.8568,0.6056255655789999,4.498643517106698
"CC1(CNS(=O)(=O)Cc2ccc(C(=O)[O-])cc2)COC1
",-0.494,0.794123912736,2.9228670774427186
"C[C@H]([NH2+]C[C@H](O)c1c(F)cccc1F)C1CCC1
",1.7502,0.833338018719,4.030417854033896
"Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCc2ccccc2F)c1
",2.615,0.594661041527,2.0824750446626616
"C[C@H](OC(=O)[C@@H](C)NC(=O)c1ccco1)C(=O)NC1CC1
",0.6082,0.763035694649,2.8442892443759953
"COc1cccc(C(=O)COc2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1
",3.2684,0.413564727446,4.04099216245035
"CCSc1nnc(SCc2nc(-c3cccs3)no2)s1
",4.0539,0.603099792622,2.57226755549574
"COC[C@@H](O)C[NH+]1CCC(NC(=O)NCC2(C)CCC2)CC1
",-0.4696,0.533129702187,4.329087209947224
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc2c(c1)OCCO2
",1.8954,0.768003500827,2.3351283287019267
"CCCNC(=O)C1(c2ccc(NC(=O)c3ccc(C)cc3)cc2)CCC1
",4.19522,0.788013168039,1.9518202165447975
"O=C(N[C@@H]1C[C@H]2CCCc3cccc1c32)N[C@@H]1CC[NH+]2CCCC[C@H]12
",2.0602,0.761564878456,4.955350888474993
"N#Cc1cccc(OC2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)c1
",2.57468,0.734092206436,3.5703934618380218
"C[C@H]([NH2+]C[C@H]1CN2CCC[C@@H]2CO1)C(N)=O
",-1.7132,0.638320092999,4.661930001802434
"O=C(Nc1nnc(C2CCCCC2)s1)C1CCN(C(=O)c2ccccc2Cl)CC1
",4.7301,0.7237257391419999,2.2229374489937537
"COc1ccccc1C(=O)Nn1c(C)ccc1C
",2.49744,0.9000500533589999,2.062900656761144
"C[C@@H](NC(=O)Nc1nncs1)c1cccc(-n2cccn2)c1
",2.6065,0.77276035233,2.8659576781061156
"CCCCNC(=O)NCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
",-1.0518,0.479404475888,2.3930668585130164
"CC(C)S(=O)(=O)Cc1cccc(NCC(=O)Nc2ccccc2Br)c1
",3.8229,0.6855322632459999,2.146576988685004
"C[C@@H](C(=O)N[C@H](C)c1ccc(N2CCOC2=O)cc1)[NH+](C)C
",0.3534,0.8436879481659999,3.758455094490905
"COc1cc(-c2cccc(C[NH2+]C3CC3)c2)ccc1Cl
",3.2414,0.883607684086,2.8651417063226123
"COc1cc(/C=C/C(=O)c2ccc(F)c(F)c2)c([N+](=O)[O-])cc1OC
",3.7863,0.332812280501,2.2043469375341083
"COc1ccc([C@@H]2[NH+]=N/C(=N\C(=O)Cc3ccccc3)S2)cc1OC
",2.1073,0.8939079349529999,3.5190696917113846
"CC[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1OC
",0.1252,0.571009536281,2.9762242172007074
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2Oc2cccc(F)c2)c1C
",5.0178400000000005,0.597292739121,2.1114951926072525
"Cc1cc(F)ccc1NC(=O)c1ccnc(OC2CCC2)c1
",3.71272,0.90978079282,2.034527327410082
"Cc1ccc([C@H]2CCCN2C(=O)CC[C@]2(c3ccccc3)NC(=O)NC2=O)cc1C
",3.48204,0.731329503003,3.23943124515546
"O=C(COc1ccccc1F)N=c1[nH]c2ccccc2[nH]1
",2.1414,0.776469956909,2.4778385762959783
"CC(=O)N1CC[C@H](C(=O)O[C@@H](C)c2ccc(F)c(Cl)c2)C1
",2.9517,0.7985254647210001,2.9174941026755885
"Cc1ccc([C@@H](CNc2oc(C(C)C)nc2C#N)N2CCOCC2)cc1
",3.4635,0.8377167999160001,3.0626866144370735
"CNC(=O)[C@H](C)C[NH+](C)CC(=O)N1CCN(Cc2ccco2)CC1
",-1.1794,0.692719648967,3.920384392040435
"COCc1nc(C[NH+]2CCC[C@H]2c2ccc(F)cc2)cs1
",2.3486,0.91861580586,4.286009998341614
"CC[NH+](C[C@H](O)c1ccc(C#N)cc1)C1CCCCC1
",1.82918,0.865468554989,4.12126263391016
"COCCN[C@@]1(c2nc3c(s2)CCC3)CSCCC1(C)C
",3.2262,0.8294695504180001,3.9958705375053736
"C[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C[NH3+])C1CC1
",-0.4519,0.6894168305570001,4.5080499548264985
"CCOc1cccc(CO)c1OCc1ccc(Cl)cc1Cl
",4.4634,0.8141860826970001,1.9660511823617632
"Cc1nc([C@H]2CCCN(C(=O)c3ccccc3OC3CCC3)C2)no1
",3.32912,0.837634678132,2.8019446917113857
"CCn1nc(C)c(NC(=O)c2cccc(C(F)(F)F)c2F)c1C
",3.93004,0.838294087069,2.301882774234869
"O=C(CCC(=O)c1ccc2c(c1)CCC2)N[C@@H]1CCN(c2ccccc2)C1=O
",3.0599,0.7790209678550001,2.6551995044709127
"C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1nc(C(F)(F)F)n[n-]1
",1.9648,0.7508358365719999,3.543465889570432
"COc1cc(/C=C(\C#N)C(N)=S)c(Br)cc1O
",2.35638,0.509085416131,2.708961966455941
"CCCN(C(=O)Nc1nc(C(C)C)nn1C)[C@H]1C[C@H](OCC)C1(C)C
",3.386,0.801198846698,3.9503757289342922
"Cc1cc(Br)cc(C(=O)[O-])n1
",0.51602,0.699117623934,3.142730840276009
"C[NH+](Cc1ccn[nH]1)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
",2.6817,0.501465584141,3.7642688241192825
"Cc1cc(C(=O)NCCCOc2ccccc2)no1
",2.18192,0.8109755353010001,1.8136534190489928
"CCCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccccc3)nc12
",2.2692,0.576266933354,2.132766620792028
"CCOc1ccccc1C(=O)NCC(=O)Nc1cccc(SC)c1
",3.1757,0.746358717385,1.8327579171121915
"CN1C(=O)C(=O)N(CC(=O)Nc2ccc(-n3cccn3)c(F)c2)C1=O
",0.3705,0.650830971457,2.3588405338355063
"Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1
",4.20962,0.7352756208419999,1.9815121909336548
"CCN(CC)C(=O)[C@H]1CCC[NH+]1Cc1ccccn1
",0.4973,0.855755288132,4.339950168008151
"O=C1[C@H](O/N=C/c2cccs2)CCN1c1ccccc1
",2.9041,0.635028518264,3.0832133904307444
"CCOc1ccc(-c2nc3c(s2)CN(C(=O)c2ccc(C)cc2)CC3)cc1
",4.71572,0.630669931633,2.1111614647966004
"c1ccc2[nH+]c(NC[C@]3(N4CCOCC4)CCSC3)[nH]c2c1
",1.6018,0.9066532727399998,4.2546564980361845
"C[C@H](N[C@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1)c1ccccc1
",3.0119,0.866131403231,4.184755685989238
"O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1
",2.8411,0.642688916579,4.083036935915119
"Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H]([NH+](C)C)CC1
",0.48474,0.8658239167730001,3.8057443040836234
"CCc1cc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)n(C)n1
",2.9289400000000003,0.694537463623,3.3517798509102965
"O=C(Nc1cccnc1-n1cccn1)c1ccc(-c2cscn2)cc1
",3.6431,0.595508938679,2.337314645740051
"CN(C)c1nc(-c2ccccc2)nc2c1CCN(C(=O)c1ncc[nH]1)C2
",2.1312,0.78736732356,2.6470787202328925
"COc1cccc2cc(-c3csc(NC(=O)c4ccccc4[N+](=O)[O-])n3)oc12
",4.7254,0.369608139954,2.2955846600472793
"N#C[C@H](C(=O)N1CCN2C(=O)NC[C@H]2C1)c1ccccc1
",0.52978,0.877329712737,3.304171511582472
"COc1cccc([C@@H](C#N)[C@H](C#N)c2ccccc2)c1OC
",3.61836,0.822218167852,3.1814493128531875
"CCCCn1nc(NC(=O)COC)c2cc3cc(OC)ccc3nc21
",2.9781,0.706969338057,2.3555155915395893
"C[C@@H](C1CC1)N(C)c1ccc([N+](=O)[O-])cn1
",2.2245,0.578973447967,2.9632612063750248
"CN1CC[NH+](CCC(=O)Nc2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1
",1.4566,0.620755963362,4.3329368787036255
"CN(C)c1cc(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)cc(Cl)n1
",2.2374,0.8108605570649999,2.9317431632936213
"CC[C@H](C)C[C@@H](C)Nc1nc(Br)cs1
",4.1422,0.840856123759,3.496646047692641
"C/C(=C/C(=O)N1C[C@@H](C)OCC1(C)C)c1ccccc1F
",3.2549,0.770078753115,3.2655134929709617
"COc1cc(/C=N/OCc2nc(C)c(C)s2)ccc1OC(F)F
",3.92064,0.546330826902,2.6051587633584483
"CCc1cccc(NC(=O)C(=O)N2CCN(Cc3csc(CC)n3)CC2)c1
",2.5508,0.800780438081,2.2818496381616966
"Cc1cncnc1C1CC[NH2+]CC1
",0.22582,0.6848638704109999,4.129983879563482
"Cc1cc(S(=O)(=O)N[C@H](CO)C(C)C)ccc1Br
",2.05272,0.868852047963,2.7082707064039084
"C[C@H](Sc1ccc(Cl)cc1)C(=O)O[C@H](C)C(N)=O
",2.2376,0.667564462448,2.7827631248345237
"c1ccc2c(c1)OC[C@H]2[NH2+][C@@H]1CCOC2(CCCCC2)C1
",2.5654,0.905534786649,4.647387109974359
"N#Cc1cccc(CNc2ccc(Cl)c(F)c2)c1
",3.96288,0.875396994544,1.8811737970326396
"Cc1ccc([C@@H]2C[NH+]=C(N)N2C[C@@H]2CCCO2)cc1
",-0.07397999999999999,0.823691356957,3.8719413101992948
"COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc43)cs2)cc1OC
",4.6498,0.526057520682,2.296270965477269
"CC[C@H](C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
",4.2578,0.848250105415,2.5083573014311025
"Cn1c(NCC2(N3CCOCC3)CCCCC2)c(C#N)c(=O)n(C)c1=O
",0.40268,0.852755696673,2.9238107328777816
"Cc1ccsc1CNC(=O)NC[C@H]1CC[C@@H](C(=O)[O-])O1
",0.15322,0.830322295696,3.697666104124158
"O=S(=O)(Cc1ccccc1)N1CCC[C@@H]1C1CCCC1
",3.1710000000000003,0.842645652624,2.50976926418878
"CCC(O)(CC)CNC(=O)C(=O)Nc1ccc(Cl)nc1
",1.3408,0.571265195044,2.4962901543657967
"N#C[C@H](C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccccc1
",2.80578,0.6847505461390001,2.652441445291794
"C[C@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCC(CC[NH+](C)C)CC1
",0.1213,0.693604647134,4.706172238545742
"CC(C)c1ccc([C@@H]2CCCN2C(=O)[C@@H](C)NC(N)=O)cc1
",2.5303,0.895077151304,2.7961358637216733
"O=C(c1ccc(O)cc1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1
",-0.2384,0.750110102858,2.379307972571372
"Cc1cc(Br)ccc1NC(=O)N(C)CCO
",2.21352,0.8976859262129999,1.9993341640782079
"CSc1ccc(NC(=O)C(=O)NCC(C)(C)c2cccs2)cc1F
",3.6416,0.6109109133089999,2.6648866501438655
"Cn1ncnc1CCNC(=O)c1ccc(COc2ccccc2C#N)o1
",1.83128,0.700670060146,2.4607131817713537
"Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc12
",1.64312,0.6488185732739999,3.0475066899618084
"O=C(NCCC[NH+]1CCCCC1)Nc1ccc[nH+]c1N1CCCC1
",0.6813,0.68250067361,4.297574082429888
"CC(C)/N=c1\ccccn1C(=O)c1ccc(Cl)cc1
",3.1391,0.817195574516,2.2877548941776364
"CCOC(=O)CCc1c(C)[nH]c2c(C(=O)Nc3cc(Cl)ccc3C)cnn2c1=O
",3.04084,0.593850890358,2.6160362676750726
"Cc1oc2c(c1C(=O)[O-])C(=O)C[C@H](c1ccco1)C2
",1.4572200000000002,0.8228742609370001,3.647303248115864
"COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1O
",3.8603,0.8339322895129999,2.1886702322334166
"CCc1ccc(-c2cnc(C[NH2+]C(C)C)o2)o1
",1.9688,0.866307171324,3.5963800433790176
"O=C(/C=C/c1ccc(Br)cc1)NN1CCOCC1
",1.8257,0.8719585331470001,2.2799947159327427
"O=C(NCC1CC1)c1cc2sccc2n1Cc1ccccc1F
",4.03,0.726569165466,2.2433404722745323
"O=C(NCCc1c[nH]c2ccc(Cl)cc12)N1CCC[C@@H]1CO
",2.5301,0.8083910906820001,2.6896571973368846
"COc1cc(NC(=O)CN2CCOC[C@H]2C2CC2)cc(OC)c1
",1.7531,0.871703917001,2.716343672295558
"CC[C@H](C)N(C)C(=O)Nc1ccc(OC)cc1
",2.9574,0.864600673234,2.2329970775090797
"CCc1cc2c(N3CCC[C@H](C(=O)NCCCN4CCCc5ccccc54)C3)ncnc2s1
",4.4292,0.502892250946,3.0185637832484864
"O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCCCCC1
",4.0179,0.663287164637,1.9407617310687897
"C[C@@H]1OCC[C@H]1NC(=O)Nc1ccc(Br)c2ccccc12
",3.9012,0.835555015654,3.0229076654286238
"Cc1nn(C)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1
",4.15302,0.724180332061,2.8473042529248196
"C[C@H](Sc1ccc(N)c(Cl)c1)C(=O)[O-]
",1.1527,0.6329916511429999,3.2831628665907067
"Nc1ccc2c(c1)CC[C@H]2[NH2+]CCCOC[C@@H]1CCCO1
",1.4052,0.595769401021,4.1185549359000895
"Cc1ccc(NC(=O)[C@H](C)[S@](=O)Cc2ccon2)c(C)c1
",2.56734,0.919174701376,3.3643406893013035
"COC(=O)c1cccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2C)c1
",3.4960400000000003,0.8346976470090001,2.195323287496789
"O=C(Nc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1)c1cccs1
",3.8372,0.5934671784000001,1.9543731879641904
"O=C(Nc1cccc(-c2c[nH+]c3n2CCC3)c1)C12CC3CC(CC(C3)C1)C2
",4.0703,0.8465618134999999,4.3897638524571265
"O=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H](COCc2ccccc2)C1
",5.1661,0.733813333917,2.5325875386589427
"Cc1cccc(-c2nnc(NC(=O)c3cc4ccccc4o3)o2)c1
",4.04352,0.593644854166,2.123624012781228
"CCc1c(C)sc(NC(=O)c2cnn(-c3ccncc3)c2C)c1C#N
",3.63202,0.7575590938719999,2.5506088185942257
"CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CC(C)(C)C1(C)C
",0.6978800000000001,0.809994957415,4.725360947704647
"O[C@@H](C[NH2+]C1CCOCC1)c1ccc(Cl)cc1
",1.1158,0.859113420858,3.737231191221453
"Cc1ccccc1[C@H](CC(C)C)NC(=O)N1CC[C@@](O)(C(F)(F)F)C1
",3.79092,0.834448868582,3.367907301839
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCc3cc(Cl)ccn3)c([N+](=O)[O-])c2)C1
",3.6759,0.544541275542,2.8315561777122
"CC(C)(C)NC(=O)C[NH+]1CCC(CO)CC1
",-0.8117,0.6202074194080001,4.0917198528080805
"OCCN1CC[NH+]([C@@H]2CC[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
",2.1244,0.862691356874,4.118629355946903
"O=C(Nc1cccc(CN2CCO[C@@H]3CCCC[C@@H]32)c1)c1ccccc1Cl
",4.7357,0.7909919781720001,2.807060746853949
"Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cnccn2)C3)c1
",2.91742,0.551243392947,2.76988259156698
"CC[NH2+][C@@H](c1cnn(-c2ccccc2)c1)[C@@H]1CCO[C@@H]1C
",1.9217,0.917776650096,4.29259402456597
"CC(C)[C@H]([NH3+])CNC(=O)[C@@H]1Cc2ccccc2S1
",1.0861,0.867261684835,3.808631009449909
"Cc1nc2nc(N3CCCC3)nn2c(Cl)c1C
",1.99474,0.73136131725,2.687781004917479
"CC(C)[C@H](O)[C@@H](C)c1cc(F)c(Cl)cc1Cl
",4.2529,0.776937050046,3.2226184302885024
"Cc1nn(C)c2sc(C(=O)Nc3ccc(N4CCO[C@@H](C)C4)cc3)cc12
",3.4206199999999995,0.751760730514,2.8095265312769886
"CCCN(CC(C)(C)C[NH3+])c1ccc(F)cn1
",1.7052,0.828779931002,3.2922134045830305
"O=C1O[C@@H]2C=C[C@@H]3OC(=O)[C@@H]4C=C[C@H]1C4C32
",0.4416,0.446294966527,5.056553119381451
"CCCC(=O)Nc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
",4.5155,0.6950374707279999,3.3555356493135333
"CN(C)c1ccccc1NC(=O)NC1CCCC1
",2.8167,0.8566077066560001,1.8840706296118253
"O=C(NCC[NH+]1CCCCC1)N1CCN(C(=O)c2ccoc2)CC1
",-0.1842,0.827749219168,3.49857082596804
"COC(=O)[C@H]1C[NH+](Cc2cnc3ccsc3c2)C[C@@H]1C
",1.1201,0.873158463388,4.657842585003435
"O=C(NCc1ccccc1)Nc1c(-c2ccccc2)[nH]c2ccccc12
",5.1566,0.453641204316,1.8833783406125093
"Cc1nc(-c2ccc(S(=O)(=O)NC3(C#N)CCCC3)s2)cs1
",3.2947,0.8982733220010001,2.8075536301396102
"CCNC(=O)c1ccc(OCC)c([N+](=O)[O-])c1
",1.7432,0.63011593213,1.7803277858539328
"CN(C)[C@H](C(=O)N1CCN(c2cnccn2)CC1)c1ccccc1
",1.4281,0.8597944329289999,2.6207318615314503
"COc1ccc(C)cc1NCc1ccc(Br)c(C)c1
",4.6866400000000015,0.8433944423890001,1.7978413963547055
"Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCC[NH+](C)C3)cnc12
",-0.34258,0.8433122770129999,4.0735869540649645
"COc1cc(OC)c(NC(=O)c2cccnc2)cc1Cl
",3.0045,0.931004125975,1.8027311800068235
"Cc1cccc(CC(=O)N2CCC(CSC3=NCCS3)CC2)c1
",3.61212,0.811919884785,2.5541262253274493
"CCOc1ccc(NC(=O)N[C@H](CCO)c2cccs2)c(C)c1
",3.70042,0.7027878221320001,2.6112023705204117
"CCC[NH+]1Cc2cccc(NC(=O)Cn3c(=O)cnc4ccccc43)c2C1
",1.3437,0.726814784004,3.665069861159748
"CCNC(=O)N1CCc2ccc(NC(=O)C(=O)NCC(CC)CC)cc21
",2.2695,0.68124075402,2.4482910279251997
"CCN(C)C(=O)c1cccc(C(=O)N2CCOC[C@@H]2CC(C)C)c1
",2.6656,0.82960864065,2.776540770014272
"O=C(CC[NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1)NC1CC1
",1.3396,0.79219612399,4.256079852426298
"CC(=O)c1ccc(NC(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1C
",3.13262,0.830702440659,3.5449986620652965
"CCCn1c(C)nnc1Sc1cncc(-n2nc(C)cc2C)n1
",2.74026,0.712640263251,2.8246195362874436
"Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1
",2.91332,0.8512372637190001,2.3335709918197285
"COc1cccc(CNc2nc3ccc(C)cc3s2)c1
",4.22542,0.747245736779,1.8483279969829491
"Nc1nc(C(F)(F)F)c([C@@H](O)c2ccccc2)[nH]1
",2.0924,0.773905131228,3.1118422017778355
"Fc1ccccc1C/[NH+]=C1\NCC[NH2+]C12CCCCC2
",-0.3257,0.705305674977,4.688663194863598
"CCNC(=O)Cn1c([C@H](C)NC(=O)CC)nc2ccccc21
",1.7596,0.8597671264319999,2.52594572192705
"CC(=O)Nc1cc(NC(=O)NCC(=O)Nc2ccc(F)cc2)c(F)cc1F
",2.8225,0.6375609030330001,2.034020348532408
"COc1ccc2cc(CN[C@H](C(=O)N3CCOCC3)C(C)C)ccc2c1
",2.8214,0.858923626335,2.565551687202145
"Cc1ccoc1[C@H](C)[NH2+][C@H](C)C(=O)OC(C)(C)C
",1.94262,0.8401865272040001,4.2272612222158665
"Cc1ccc([C@@H](O)CNC(=O)[C@H]2CCCN(c3cnccn3)C2)cc1
",1.85122,0.874152020979,2.9148114350192516
"Cc1oc(S(N)(=O)=O)cc1C(=O)N1CC[C@H](Oc2ccccc2)C1
",1.52892,0.909049800762,2.8594297899495604
"O=C(Cc1cccc(O)c1)NCc1cccnc1OCc1ccccc1
",3.2251,0.6769492744329999,1.9619379914879518
"CCOC[C@@H]1CCN(C(=O)Nc2ccc(OC)c(OC3CCCC3)c2)C1
",3.9069,0.772499159186,2.6778494834599424
"CCC[NH2+][C@@H](C[NH+](C)C)[C@H]1CCO[C@]2(CCOC2)C1
",-0.9414,0.6872799858699999,6.187660720385157
"O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1nc2ccc(Br)cc2s1
",4.7478,0.222159065053,2.36512608926914
"Cc1cccn2c(CN3CCN(Cc4cnn(-c5ccccc5)c4)CC3)cnc12
",3.14622,0.5212199530730001,2.435449536905842
"Cn1ncnc1C[NH+](C)CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
",-2.1113,0.638780152476,3.7602292017698016
"Cc1cc([C@H](C)NC[C@@H]2COc3ccccc32)c(C)o1
",3.72324,0.8937939149240001,3.2317104071895133
"C[C@@H]1CN(Cc2coc(-c3cccs3)n2)c2ccccc21
",4.5268,0.679841182047,2.952513192592221
"COCCCN1CC2(CCN(C(=O)[C@@H](O)c3ccccc3Cl)CC2)CC1=O
",2.251,0.75284600895,3.5102474882921233
"Cc1ccc(NC(=O)C[C@@H](C)[NH2+]CC2(C)CCC2)c(C)c1
",2.77414,0.826032112826,3.497638189327237
"C[C@H](O)c1cc[nH+]c(N(C)C[C@@H](C)C#N)c1
",1.14988,0.838102808692,4.747557869181996
"CCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1cccc(C(F)(F)F)c1
",4.6374,0.649374838023,2.798252543879977
"COc1ccc([C@H]2CCCN2C(=O)COc2ccccc2-c2nc(C)no2)c(OC)c1
",3.80472,0.5536854983389999,2.7693863769418083
"O=S(=O)(NCCC[NH+]1CCCCC1)c1cc(Cl)ccc1Cl
",1.7306,0.772387082998,3.5008926425964457
"Clc1ccc(C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)o1
",1.2497,0.91601584556,4.394365461048446
"COC(=O)C[C@H](NC(=O)Nc1nc(C)c(C)o1)c1cccc(Cl)c1
",3.37074,0.789930541619,2.9038582525317533
"Fc1ccccc1-c1nc(C[NH+]2CCC[C@H]2c2ccc[nH]2)cs1
",3.1973,0.7462186022059999,4.337970333807394
"COc1ccc(/C=N/NC(=O)C(C)(C)O)cc1OC(C)C
",1.7034,0.622885016517,2.3097914226299725
"CC(C)N(C[C@H]1CCCCO1)C(=O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2
",3.3674,0.793310650387,3.4381390159177627
"C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
",3.0733,0.904732409527,2.4476149478409006
"COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)s2)cc1OC
",4.74712,0.496130160971,2.1329240416351585
"Cc1nc(-c2cccc(NC(=O)C(=O)N3C[C@H](C)C[C@@H](C)C3)c2)n[nH]1
",2.22312,0.8217175726520001,3.1538419844698016
"COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1OC
",4.27432,0.727073360872,2.0666509617850224
"CCOC(=O)Cc1nc(CSc2ccccc2Cl)no1
",3.1209,0.595037192064,2.295508507942044
"Cc1ccccc1C(=O)NCC(=O)N1CCN(Cc2ccon2)CC1
",1.05722,0.890800267738,2.2151800823304875
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C[C@H](O)CO[C@@H]1CCCc2ccccc21
",1.9489,0.866435075061,4.053678055367174
"COC[C@H]([NH2+][C@@H]1c2ccccc2C[C@@H]1C)C(C)C
",2.1543,0.85163430469,4.319253260138323
"COc1ncccc1C(=O)NCC(C)(C)N1CCOCC1
",0.9308,0.8877830048790001,2.3453489659341247
"COc1cc(Br)c2c(c1OC)[C@@H](O)[C@H](C)C2
",2.6919,0.904668929873,3.4077074219548065
"CN(C[C@H]1CC[NH+](C)C1)C(=O)NCC1(c2ccccc2F)CC1
",1.0333,0.846959029593,4.232803577585674
"O=C([C@@H]1CCCOC1)N(Cc1ccccc1)C[C@@H](O)c1cccs1
",3.2369,0.860502193618,3.0494072885469135
"CC(C)N(C(=O)[C@H](C)N1CCN(c2ccccc2O)CC1)C(C)C
",2.5481,0.897773629778,2.6879209636667745
"Cc1nn(C)c(NC(=O)[C@H]2CCO[C@H]2C)c1C
",1.40044,0.8544219391050001,3.5338100582751397
"O=C(CCc1nc(-c2cccnc2)no1)N1CCCCc2ccccc21
",3.4337,0.707131474321,2.216577941012112
"CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccccc1Br
",4.46982,0.606761778385,2.1383337930563826
"CCCc1csc(NC(C)=S)[n+]1C
",2.2843,0.6159676556979999,3.7234916181406943
"Cc1cccc(Cn2c(CCl)nc3c(C)nn(C)c32)c1
",3.17374,0.6841488773459999,2.535106180006821
"COc1ccc(C[NH+](C)Cc2ccc(-n3cncn3)c(C)c2)cc1C
",2.10764,0.752166092452,3.5893098867276363
"CCN(C1CC1)[C@H](C[NH3+])c1ccc(Br)cc1F
",2.3555,0.8899764829269999,3.5481047698167707
"CC(C)[C@@H]1OCC[C@@H]1CNC(=O)N(CCCO)[C@@H]1CCc2ccccc21
",3.129,0.7748392349959999,3.7708241967909433
"COc1cccc(C[NH2+]Cc2ccc(Br)cc2)c1
",2.7213,0.8985017153389999,2.7950689762877725
"CCc1nn(C)cc1CNC(=O)CNc1ccc(C#N)cc1
",1.58248,0.855399032782,2.3844151686011497
"Cc1cnc(C(C)(C)NC(=O)c2ccc(N3CCCC3=O)cc2)s1
",3.24342,0.912025676818,2.5293042161599377
"NC(=O)[C@@H]1CCCC2=c3cc(Cl)ccc3=[NH+][C@H]21
",-1.1415,0.684231772595,4.47629216529855
"CCCN[C@@H](c1cc(C)c(Br)s1)c1[nH+]ccn1C
",3.06062,0.8875321429459999,4.5038723430651215
"O=C(N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)c1ccnc(F)c1
",4.1206,0.64744192393,2.74585475602826
"CCCCC#C[C@@]1(O)c2ccccc2C(=O)N1c1ccccc1
",3.6857,0.674851003443,3.0827757110260587
"Cc1cnc(CN[C@H](c2ccccn2)C2CCCC2)s1
",3.86762,0.877806522333,3.0456433773929334
"C[C@H](NC(=O)[C@H](C)S(=O)(=O)c1nccs1)c1ccc(F)cc1
",2.3218,0.905875079515,3.204253556029366
"CCc1noc(CN(C)C(=O)NCCc2c[nH]c3cc(C)ccc23)n1
",2.80582,0.716980564567,2.4878672708461984
"[NH3+]CCc1n[nH]c(C2CCCCC2)n1
",0.6368,0.7562377887039999,3.3862629496696237
"Cc1sc(NC(=O)C[NH+]2CCC[C@@H]2C(N)=O)c(C)c1C
",0.14445999999999998,0.7584940929940001,4.679768301926355
"CNC(=O)c1ccc(CN[C@@H]2CC[NH2+]C2)cc1
",-0.5285,0.682211255966,3.5345856653187853
"CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)C(=O)Nc1ccc(N(C)C)nc1
",2.6087,0.7624953382199999,2.7620365171648644
"CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N
",2.83622,0.5160485817930001,2.0793713909667204
"C[C@H](CCCO)NC(=O)[C@H]1CNCc2ccccc21
",1.1506,0.7552312678890001,3.1352681167261007
"COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2Cl)cc1
",3.0637,0.417382295819,2.4959032808574744
"COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1OC
",5.7897,0.364679562129,3.3928033691991866
"COC(=O)c1cncc(NCCS(N)(=O)=O)n1
",-1.0364,0.6810994115889999,2.5325742741482493
"Cc1ccccc1SCC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
",4.02496,0.470221559055,2.190736615591735
"C[C@@H](C(=O)NCCC1=CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C
",1.0014,0.817947997034,3.1216998680753267
"CCOC(=O)N(C)c1ccc(NC(=O)NC2CC[NH+](C3CC3)CC2)cc1
",1.6105,0.7523793420360001,3.3741635252908466
"CCC[NH2+]CC/C=C/[C@H]1CCc2cccnc21
",2.0311,0.5917952761349999,4.438070883529145
"CCOc1cccc(C(=N)NC(=O)c2cnn(C(C)(C)C)c2)c1
",2.79217,0.668322712957,2.7312694433035047
"O=C([O-])c1cccc(Nc2cc[nH+]c3ccc(Cl)cc23)c1
",2.4144,0.8073634796520001,3.5033628512014
"CCc1nnc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)s1
",1.5935,0.907369762867,3.2657208303564724
"COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCSc3ccccc32)CC1
",3.2272,0.6587551448800001,2.83143100097379
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CC(=O)N2CCC[C@H](C(F)(F)F)C2)C1
",1.2814,0.7577280332459999,4.666535631302379
"CNC(=O)c1c(C)cccc1NC(=O)Cc1cccc(OCC#N)c1
",2.4382,0.846586411136,2.166144642770048
"COCCn1nc(C)c(NC(=O)NCc2cc(C(C)C)no2)c1C
",2.57944,0.808876765299,2.571349587206802
"C[NH2+]Cc1nc(C)ccc1OCC(C)(C)O
",0.23292,0.7725067136079999,3.4984186005719464
"C[C@@H](CNc1ccccc1)[NH+](C)C[C@@H]1CCC[NH+]1C
",-0.3212,0.665528102411,5.332517667476954
"O=C(Nc1nc2ccc(Cl)cn2n1)c1nc(C2CC2)n2ccccc12
",3.1601,0.605532985028,2.7025608515612567
"C[C@H]([NH3+])CNC(=O)[C@H]1Cc2ccccc2S1
",0.45,0.818500445924,3.744617904960173
"CC/[NH+]=C(/NCc1ccnc(OC)c1)N1CCC[C@@H](C)C1
",0.3682,0.6352881483780001,3.6137974605822976
"O=C(NCCc1c[nH]c2ccc(Cl)cc12)NC[C@@H]1CCC[C@H]1O
",2.824,0.6732237575910001,3.0119153564318264
"CC[C@@H](C)NC(=O)[C@H](Sc1cccc[n+]1[O-])C(C)C
",2.3514,0.495342847222,3.5066086898784388
"COc1cccc(C(=O)NC(=S)Nc2ccccc2O)c1
",2.5276,0.5992389922420001,1.7854292788415569
"O=C1C[C@@H]([NH2+][C@@H]2C[C@H](c3ccccc3)Oc3ccccc32)CN1C1CC1
",2.5782,0.919950811968,4.052846764905616
"CN(CC1CCOCC1)[C@@]1(C[NH3+])CC(C)(C)OC1(C)C
",1.3030000000000002,0.85652268486,4.281218866310796
"CN1C(=O)[C@@H](/C=N/CC[NH+]2CCOCC2)C(=O)N(c2ccccc2)C1=S
",-0.6214,0.441072287512,4.278101999052458
"C[C@]1(CO)CCC[C@@H]1Nc1ccc(C(N)=O)nn1
",0.5385,0.737793023337,3.7100020863729855
"Cc1ccc2c(c1)CCN2C(=O)NCCn1c(=O)[nH]c2ccccc21
",2.41032,0.77112240341,2.284407005407413
"COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1C
",0.29672,0.8162915843649999,2.838281914023593
"O=C(Nc1n[nH]c(-c2ccco2)n1)c1ccc(Cn2ccccc2=O)o1
",2.12,0.570492540018,2.6292533761033368
"Cc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1[N+](=O)[O-]
",3.93842,0.35728221328000004,2.011592161546229
"CCc1ccc(N2C(=O)NC(=O)/C(=C/c3c(Cl)cccc3Cl)C2=O)cc1
",4.2222,0.606281044621,2.231804489463661
"COCCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1[S@]2=O
",4.39684,0.491344344034,3.0481182979577586
"CCc1nn(C)cc1CNC(=O)N[C@H](C)C[NH+]1CCCCC1
",0.239,0.721940354462,4.290058189892717
"CCC[NH2+][C@H](C)c1ccccc1OCc1ccco1
",2.893,0.8243213632590001,3.465392573884436
"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
",4.1208,0.639932567462,5.150110720232892
"CC[C@@H](CN1C(=O)N[C@@H](C)C1=O)[NH+]1CCc2ccccc2C1
",0.3465,0.8063262971140001,4.614792030042842
"CN1CC[C@@H](NC(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2Cl)C1=O
",2.3792,0.8865804613670001,3.4777764094920567
"O=C(CCCOc1ccc(Cl)cc1Cl)n1nnc2ccccc21
",4.2375,0.620186152439,2.13536354919761
"C[C@H]1C[NH+](Cc2ccc(C(=O)N(C)C)[nH]2)CC[C@@H]1c1ccccc1
",1.925,0.890650888651,4.471003651711087
"C[C@@H]1CN(CC(=O)c2cn(CCC#N)c3ccccc23)C[C@H](c2ccccc2)O1
",4.19968,0.571477916612,3.1844141313528453
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]
",-1.1365,0.7564475299510001,3.3329686494154336
"CS[C@@H]1CCC[C@@H]1NC(=O)N1CCN(C(=O)CCC2CCCC2)CC1
",3.0947,0.802175152769,3.2481268196346367
"O=C1NCCN(C(=O)C[C@H]2C=CCC2)[C@@H]1c1cccc(F)c1
",2.1815,0.872851202913,3.2953703692161795
"C[C@H](NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1ccc(Cl)nc1
",3.1653,0.815597126563,2.522526784000286
"COc1cc(CCC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)on1
",2.8975,0.568594206739,3.339152496215793
"[NH3+][C@H]1COC[C@H]1C(=O)N1CCN2C(=O)NC[C@@H]2C1
",-2.5207,0.572118864564,4.417709350636062
"Cc1cc2cc(C[NH+](CCO)CC3CC3)oc2cc1C
",1.8368400000000005,0.848919105995,4.121471888288818
"CCOC(=O)[C@@]1(N)CC[C@H]([NH+]2C[C@@H](C)[C@@H](C)C2)C1
",-0.0298,0.716869508453,5.413054362943837
"CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(C)ccc1C
",3.2197400000000003,0.91155051401,2.4179894785085767
"COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccc(Cl)cc1
",2.57,0.374382338138,1.994038774139272
"CNC(=O)CC1CCN(C(=O)c2ccc(OC(C)C)nc2)CC1
",1.8571,0.904849067254,2.2537693402815258
"C[NH+]1CC[C@@H](NC(=O)CCOCC(F)(F)F)[C@@H]1c1ccc(Cl)cc1
",1.7533,0.759958411659,4.264374610164402
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCCc1ncnn1C
",0.7366,0.819977287272,3.8519493501421
"CCOc1ccc(Cl)c(C(=O)Nc2cncc3ccccc23)n1
",3.9342,0.7615217237459999,2.208297115631176
"Nc1nc2cccnc2n1CCc1cc(F)cc(F)c1
",2.5344,0.796777397217,2.3243036496424487
"N#Cc1ccc(Cl)c(NC(=O)NC2(c3ccccc3F)CC2)c1
",4.161580000000002,0.853126169209,2.343027272973835
"CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1
",1.5185,0.884654530514,1.7927043766251316
"CCCCCc1nnc(NC(=O)[C@H](C)[C@H]2Sc3ccccc3NC2=O)s1
",3.9584,0.675294487212,3.361429605146188
"O=C(CCSc1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12
",4.6624,0.5763126715510001,2.0012853314625456
"CC1CCC([NH+](C)Cc2ncn(-c3ccccc3)n2)CC1
",1.8607,0.936474091211,3.8680044467109234
"N#CCc1ccc(S(=O)(=O)N[C@H]2CCCCC[C@@H]2[NH3+])cc1
",0.97418,0.8227047899619999,3.5087064268367083
"CC(=O)Nc1ccc(C)c(NC(=O)N[C@H]2C[C@H]2C)c1
",2.48332,0.781246539149,2.62353900662052
"CCOC(=O)[C@H](C)CNC(=O)Nc1cc(F)cc(Br)c1
",2.9089,0.7983868387049999,2.6264829688749
"O=S(=O)(Cc1ccccc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
",3.3755,0.622192418092,2.137629846691679
"CC[C@@H]1CCCN(C(=O)c2csc(/C=C/C(=O)[O-])c2)C1
",1.7734,0.800479387139,3.428427382794313
"O=C(NCc1ccc2ccccc2c1)c1cnn2cc(Br)cnc12
",3.575,0.575910486395,2.1957862105834245
"O=c1[nH]c(COCC(F)(F)F)nc2scc(-c3ccco3)c12
",3.3235,0.782347770004,2.7175647963927125
"Cc1noc(C)c1CS(=O)(=O)CC1CCCC1
",2.39644,0.830938691459,2.512727138305369
"COc1ccccc1C(=O)NCc1nc(C)no1
",1.31662,0.890987889856,1.9047855617385208
"CC[C@@H]1C[NH+](CCCCC#N)CCN1C[C@@H](C)O
",0.04018,0.648493965059,5.066211721676787
"CC[C@@H]1CCC[C@](O)(Cc2[nH+]c3ccccc3n2C)CC1
",3.2563,0.8506873286509999,4.190537665428625
"O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
",1.1789,0.760440281613,5.041706878186701
"C[C@@H](NC(=O)Cn1nnc(-c2ccsc2)n1)c1ccco1
",1.872,0.782340304072,2.9444455564208862
"COc1cccc(CNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)c1
",2.2132,0.580896648038,2.193535044662662
"CCN(C[C@@H]1CCOC1)C(=O)Nc1ccc(-c2nnc(C)o2)cc1
",2.93532,0.903259095834,2.806978684273925
"O=C(CCn1cc([N+](=O)[O-])ccc1=O)NC1CCCCC1
",1.5955,0.664434671095,2.182283516129692
"Cc1c(NC(=O)c2ccco2)cccc1C(=O)N1CCc2sccc2C1
",4.10032,0.7305207246969999,2.2310571817713534
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2c(C)[nH+]c3ccccc3c2C)cc1
",3.48244,0.6141742723789999,2.9233385369087195
"COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cccc(Br)c2)c2cccs2)cc1
",4.4642,0.518613547923,2.6060194763415154
"O=C(COc1ccccn1)N1CCc2[nH]c3ccccc3c2C1
",2.5266,0.8074299631649999,2.2425067412996267
"C[C@@H](c1ccccn1)N(C)C(=O)c1coc(COc2cccc(F)c2)n1
",3.6209,0.658096275652,2.8802597953102542
"Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)oc2c1
",3.77432,0.6462878991250001,2.669745766564196
"CCc1nnc([O-])c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC
",3.3418,0.5981967388139999,3.2225858515612584
"CC[C@H](C)C[C@@H](C)NC(=O)C[C@H]1OC(=O)c2ccccc21
",3.2291,0.8052098271189999,3.2664805315016565
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(F)c(Cl)c1
",2.8372,0.863807643599,3.525768729794705
"Cn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3CC(=O)c3cccs3)nc2n(C)c1=O
",1.5713,0.612038855446,3.0462414967140887
"Cc1cc(F)ccc1OC(=O)c1scnc1C1CC1
",3.68722,0.6168210508399999,2.5113128041921517
"COc1c2c(c(NC(=O)c3ccc(F)cc3)c3c1OCO3)CCN(C)C2
",2.8032,0.908513936644,2.5339427950769657
"CN(C)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
",3.1752,0.897620247063,2.369485334057062
"O=C(c1ccc[nH]1)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
",1.6254,0.892933979291,3.693233796413983
"CCN(C(=O)CCc1nc(CSC)no1)c1ccc(C#N)c(Cl)c1
",3.4433800000000003,0.732127621213,2.677658521556033
"CC(C)OC(=O)[C@@H]1[C@H](C)C[C@]2(C)C[C@H]1C(=O)O2
",1.9158,0.695969613458,4.773183709763806
"CCc1[nH]nc(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)c1[N+](=O)[O-]
",1.3167,0.593877159008,3.1720543899048486
"O=S(=O)(/N=c1/[nH]c(C2CC2)cs1)c1cnc(Cl)c(Cl)c1
",2.945,0.8571582390800001,3.3385868443424864
"CCOC(=O)c1cccc(C(=O)c2cccnc2Cl)c1
",3.1427,0.486104334211,1.8831773338529756
"O=C([O-])CC1(Nc2nc(C3CC3)ns2)CCC1
",0.8901,0.8545237739820001,3.531977874802913
"CC(C)Oc1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cc1
",1.3686,0.8623970169399999,2.4742641959811262
"CN(C)C(=O)[C@H]1CC[C@H](CNc2ccc(C#N)cc2C(F)(F)F)O1
",2.62478,0.911401609145,3.441252529459846
"CCC[C@H](C)CC(=O)N1CCc2c1cccc2[N+](=O)[O-]
",3.3102,0.601112001534,2.8950101949821234
"CCC(CC)[C@@H](C[NH3+])[NH+]1C[C@@H](C)[C@@H](C)C1
",0.2038,0.6718443858059999,5.9849196632691735
"COC(=O)c1ccc(CNc2cc(C#N)cc(F)c2C)[nH]1
",2.7326,0.843237991259,2.717118156241188
"O=C(C1CCCCC1)N1CCC(N2CCS(=O)(=O)CC2)CC1
",1.2881,0.7750894604340001,2.427554126417526
"Cc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc2nc(C(F)(F)F)ccc12
",4.46172,0.499437288407,2.3427315751436346
"Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O
",3.96262,0.5677968890380001,3.015167193240556
"C[C@H]1C[C@@H](C)C[NH+](CCCSc2ccccc2)C1
",2.7296,0.6296096747959999,4.425478076706372
"Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCCC(c1ccccc1)c1ccccc1
",3.4958400000000003,0.606008499995,2.323842699299004
"Cc1cc(C)c2c(C)cc(Cl)nc2c1
",3.81346,0.578019978579,2.1891680350848506
"CC(C)(C)c1ccc(NC(=O)CN2CCOCC2)c(NC(=O)c2cccs2)c1
",3.5686,0.7840533340000001,2.18833062158574
"CCOc1ccc(Oc2cc(CNC(=O)[C@H]3CCO[C@@H]3C)ccn2)cc1
",3.3138,0.8095200195640001,3.083555534460116
"Cc1cc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)n[nH]1
",2.35162,0.7668878271349999,2.2828837607176524
"CCC(=O)OCc1cnc(C)c2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc12
",4.32002,0.416673985803,2.6398438064938485
"COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cc(C)ccc2C)c1
",5.30896,0.454187979374,2.2866909731651677
"Clc1cccc2c1OCC[C@@H]2NCc1nncn1C1CC1
",2.8798,0.936040413936,3.1466674984133194
"CC(C)c1nc(CCNC(=O)N[C@@H](C)c2ccc(Cl)s2)cs1
",4.5843,0.759207946547,2.94301230452478
"CC(C)CC[NH+]1CCC(CNC(=O)N[C@@H](C)c2cccc(C#N)c2)CC1
",2.25948,0.70203601109,3.888014962911997
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)C[C@H](C)c2ccc(F)cc2F)C1
",3.8962,0.717517860798,3.319407490504071
"COC(=O)[C@]1(F)CCN(C(=O)c2cncc(Br)c2)C1
",1.5713,0.779179388674,3.1775617777574863
"O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1c(F)cccc1Cl
",3.2713,0.888655042643,2.203270691475668
"O=C(Nc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1
",3.3997,0.868802145331,1.7935628498969116
"CC(C)[C@H](C)NC(=O)N(C)CCOc1ccccc1F
",2.8904,0.864347187962,2.5329496355415646
"N#Cc1cccc(NC(=O)CCN2CCN(C(=O)c3ccoc3)CC2)c1
",1.93788,0.8932036618279999,2.2007636433098146
"CCSc1cc(C(=O)N2CCC[C@H]2C(=O)Nc2nccs2)ccn1
",2.8934,0.821225968955,2.8790729986551966
"COc1ccc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)c(OC)c1
",3.0676,0.769861190184,2.9130632432836965
"CCn1c(-c2ccccc2C)nnc1S(=O)(=O)Cc1nc(C)no1
",1.93874,0.698348767955,2.5918454331519007
"Nc1ccc2c(NCc3ccc(N4CCOCC4)c(F)c3)nc[nH+]c2n1
",1.6139,0.7454210188879999,3.2149001372369397
"CCC[NH2+][C@H](CCc1ccccc1)c1cscc1Br
",4.1579,0.749936191289,3.8799816647935264
"COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccco2)c(OC)c1
",3.6652,0.7364405075530001,3.305730098844558
"COc1cccc([C@@H](CO)NC(=O)c2cc3c(F)cccc3[nH]2)c1
",2.779,0.670118903964,2.6187173228731795
"COc1ccc(N2C[C@@H](NC(=O)NCCNC(C)=O)CC2=O)cc1OC
",0.2444,0.615471371935,2.64074602192148
"CO[C@@H]1CCC[C@@H](OC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)C1
",3.1076,0.730723274421,3.180307128651764
"COc1cc2c(cc1OC)[C@H](C(=O)Nc1cccc(Cl)c1)[C@H](c1cccnc1)N(C)C2=O
",4.3014,0.599305383347,3.112135787392392
"O=C(NC1CC1)[C@H](Oc1ccc(F)cc1Cl)c1ccccc1
",3.8778,0.87863105175,2.352293425624726
"COc1ccc(O)c(C(=O)N(C)CCc2cccs2)c1
",2.777,0.915873786465,2.0894182679189104
"Cc1cc2n(CC[NH+]3CCCCC3)c3ccccc3n2n1
",1.66622,0.783866657969,3.795584067082293
"[NH3+]C1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
",2.0323,0.8894327069850001,3.117639733684223
"O=C(Nc1ccnc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1
",3.5816,0.600476444143,2.0495124065465777
"O=C(NNc1cnccn1)C1CCC(F)(F)CC1
",1.7452,0.8144811449989999,2.8250661047249466
"CC[C@H](C)NC(=O)[C@H](C)[NH+](C)Cc1csc(Br)c1
",1.8285,0.8232244127680001,4.538105221676786
"N#Cc1ccc(-c2ccc(F)cc2)nc1SCC(=O)Nc1ccccc1F
",4.6292800000000005,0.625669950688,2.0738336541457123
"Cc1cccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)Nc2ccc(Cl)cc2)c1
",4.80802,0.7273791842280001,2.7448884409050223
"Cc1cccc(OC[C@@H](C)NC(=O)/C=C/C2CC2)c1
",2.84472,0.7920426092389999,2.7146472248938025
"COCCNC(=O)NC(=O)[C@@H](C)N[C@@H](C)c1ccc(Cl)cc1
",1.8513,0.6721499887819999,2.7568566329524438
"CC[C@@H](NC(=O)CSc1cccc(OC)c1)c1nc(C)n[nH]1
",2.48132,0.7655329007549999,3.0437212171880024
"CC[C@@H](NC(=O)Nc1cc(-c2ccccc2)on1)c1c(C)nn(C)c1C
",3.96474,0.70175120029,2.9189283454199
"Cc1noc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)n1
",2.46742,0.540645587521,2.5848024780658765
"C[NH+](C)CCSCC(C)(C)C(=O)[O-]
",-1.3598,0.575941213314,4.914629959799036
"C#CCN(C(=O)Nc1c(C)cccc1C)[C@H]1CCS(=O)(=O)C1
",1.95764,0.8706553421369999,3.0177071973368848
"COc1ccc([C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2C(N)=O)cc1
",3.0438,0.65796627524,2.5805204609421555
"Cc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(C)[nH+]1
",1.10582,0.8405452574079999,3.21982885169225
"O=C1COCC(=O)N1Cc1ccc([N+](=O)[O-])cc1F
",0.6193,0.4635241944870001,2.338640363642861
"COc1ccc(NCc2ccc(C(=O)[O-])o2)cc1
",1.2638,0.86931106236,2.3260968739557164
"Cc1cc2n[nH]c(=O)n2c(-n2nc(C)cc2C)n1
",0.52856,0.690005609972,2.829340656761145
"Cc1c(CNC(=O)Cn2cnc3ccccc32)sc2nc(-c3cccs3)cn12
",4.09882,0.459180602648,2.7515803401598493
"Cc1nn2cccnc2c1C(=O)O[C@@H](C)[C@H]1CCCO1
",1.76202,0.804442179739,3.4760537270275687
"C[C@H](Sc1nnnn1C1CC1)C(=O)NC[C@](C)(O)c1ccco1
",1.1055,0.73836908396,3.60746583720106
"CCOC(=O)Nc1nc2c(s1)CN(CCN1C(=O)c3ccccc3C1=O)CC2
",2.3658,0.7756258420280001,2.428187544662663
"CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(OCC)c(O)cc1Br
",3.8817,0.549394294698,2.94743636850896
"CCc1ccc(N2C[C@@H](C(=O)Nc3ccc4ccccc4c3)CC2=O)cc1
",4.3938,0.719713779384,2.3256106895621134
"COc1ccc(Cc2n[nH]c(SCC(=O)N[C@H]3CCCC[C@H]3C)n2)cc1
",3.1911,0.717029118537,3.1195315344601173
"CC[C@](C)([C@@H]([NH3+])C=C(C)C)[NH+](C)C
",-0.1237,0.591685455846,5.7252225450052805
"CS(=O)(=O)CCC[NH2+][C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1
",-0.7309,0.661728091953,5.545390982799132
"O=C1C(=O)N(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2cccs2)c2ccccc21
",4.4178,0.483120773916,2.911500810822534
"CC(C)c1ccc(OCCNC(=O)c2ncoc2[C@@H]2CCCO2)cc1
",3.4583,0.7621231070669999,2.948317768634464
"Cc1nonc1C(=O)N1CC[C@@H](N(C(=O)c2nonc2C)C2CC2)C1
",0.5887399999999999,0.803839501519,3.4382738675355604
"C[C@@H](NC(=O)N[C@@H](CO)c1ccco1)c1ccc(Br)cc1
",3.1359,0.762823485924,2.9627643147115457
"Cc1nc(C2([NH2+]CC(=O)NCCc3ccc(F)cc3)CCCCC2)no1
",1.59882,0.7913925319380001,3.252030104848277
"COC(=O)C1=C([O-])N=C(SCC(=O)Nc2ccc3ccccc3c2)[C@@H](C#N)[C@@H]1c1ccc(C)cc1
",3.9005,0.531423575252,3.5301406951983707
"Cc1ccc(CNC2CC[NH+](CC(C)C)CC2)s1
",1.84942,0.8377132916750001,3.869628095675173
"O=C1CCCOc2ccc(C(=O)N3CCc4ccccc4C3)cc21
",3.2404,0.797018789618,2.1347365402537566
"O=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(Cl)c(Cl)c1
",4.6824,0.331337330971,2.195091346453406
"NC(=O)[C@H]1CCCN1C(=O)CCc1nc(-c2ccsc2)no1
",1.207,0.902526167803,2.8585275270072152
"Cc1nc(C)c(CNC(=O)NCCCO[C@@H]2CCCc3ccccc32)s1
",4.04344,0.693909208307,2.9382107142291733
"COC(=O)c1cccc(NC(=O)NCc2ccc(OC)c(F)c2)c1
",2.9426,0.817972367447,1.7771604733355986
"C[C@@H]([NH2+][C@@H]1CCCOc2c(Cl)cccc21)c1nnc2ccccn12
",2.9210000000000003,0.788253978499,4.01221146437109
"Cc1cc(F)cc(N[C@]2(C#N)CCOC(C)(C)C2)c1
",3.3974,0.870480878565,3.4215762747989054
"CCC(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
",3.50402,0.633207893097,1.7604915452487582
"C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccccc2)CC1
",4.2744,0.593333522674,2.681624956339938
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2nn(-c3ccc(F)cc3C)cc2[O-])C1
",0.53262,0.862781548636,4.256946021921482
"CCOc1ccc(CN2CC[C@@](F)(C(=O)OC)C2)nc1
",1.5673,0.7742360883570001,3.108774086091016
"Cc1nc(Cc2nnc(S[C@H](C)C(=O)c3ccc(F)cc3)o2)cs1
",3.92792,0.471802535589,2.8633931147283818
"O=C(c1cccnc1NCc1coc(-c2ccccc2)n1)N1CCCCC1
",3.9748,0.717582355176,2.2155732695303283
"C[NH+](CCNC(=O)CCC(F)(F)F)C1CCCCC1
",1.2925,0.764268301186,4.02565467716577
"COc1ccc(-n2cc(CNC(=O)c3cc(C(C)(C)C)on3)nn2)cc1
",2.4914,0.754643589022,2.4555641575353158
"Cc1cccc(NC(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c1
",3.75002,0.7512330036560001,2.4854483078897136
"N#Cc1c(N)nc2c(c1-c1ccco1)CCCCCC2
",3.45448,0.839802975308,2.498194840484276
"CC(C)CC1(CNc2ccccc2S(N)(=O)=O)CCCC1
",3.3524,0.83021615794,2.5158977318380056
"CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)COC3)c1
",3.5992,0.512870407802,2.364433027411703
"CCCN(C(=O)[C@@H](C)Sc1nc(C)cs1)[C@@H]1CCS(=O)(=O)C1
",2.35782,0.727508850255,3.402117402183213
"Cc1nnc(/N=C(\[O-])C[NH+]2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1
",0.94432,0.6083029255919999,3.916753294681517
"N#C[C@H]1CCCC[C@H]1[NH+]1CCCCCCC1
",1.91778,0.7239674413349999,4.730921931146751
"O=C1CC[C@H](COC(=O)Cc2ccc(-n3cccc3)cc2)N1
",1.8416,0.8626237303859999,2.8442646492599617
"Cc1nc(/C=C/C(=O)Nc2ccnn2C(C)C)cs1
",2.88082,0.8665806705760001,2.6468901626827184
"C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1
",3.7698,0.885642006707,2.528624158244828
"Cc1ccc(CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1
",4.25584,0.676074145583,2.016972316906488
"COc1cccc(-n2c(/C=C\c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1
",4.4729,0.349060245569,2.2578675926666345
"O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)c1cccnc1Sc1ccccc1
",5.3242,0.470024267205,2.2686281825613466
"COc1ccc(C(=O)CCC(=O)NCC(F)(F)F)cc1F
",2.4757,0.648178841843,2.0494120270255767
"CCC[NH2+][C@@H](Cc1nccn1C)[C@H]1CCC[C@H](C)C1
",2.1309,0.8421193457989999,4.501011495619643
"CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cccc(F)c2F)c1
",3.4577,0.7826829398,2.1656399215212243
"CN(CCn1cnnc1)S(=O)(=O)N1CCC(C(C)(C)C)CC1
",1.2128,0.8238524704119999,2.9289372033406025
"O=C(NCCC[NH+]1CCCC1)C(=O)Nc1ccc2c(c1)CCO2
",-0.255,0.535214174517,3.46069178215868
"CC/C=C(/C)C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1
",4.09922,0.673334822448,2.207024298636359
"COc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccc(OC)c2)cc1
",2.0623,0.8494071404440001,3.6932672042500223
"CCOC(=O)CN1C(=S)S[C@H](C2[NH+]=c3ccccc3=[NH+]2)[C@H]1N
",-4.0231,0.3763583470570001,5.084379833944999
"COc1ccc(O[C@@H]2C(=O)N(Cc3ccc(C#N)cc3)[C@H]2c2ccc3c(c2)CCO3)cc1
",4.0328800000000005,0.5366315590349999,3.1624879462013262
"Cc1csc([C@H](C)NC(=O)N[C@H](C)c2oc3ccc(F)cc3c2C)n1
",4.76664,0.672454270851,3.2863395286647363
"CC[C@]1(C)C[C@]2(CCO1)C[NH+]=C(N)N2C1CCCCCC1
",1.138,0.760623444483,4.841620736347983
"Cc1ccc(-c2ocnc2C(=O)N2C[C@@H](C)CC[C@H]2C)cc1
",3.91062,0.816149223583,3.0963468314636096
"Cc1ccc(NC(=O)CCc2cccc(F)c2)c(C)c1
",4.01384,0.862063820246,1.5896512349518763
"Cc1cccc([C@@H]2CCCCN2C(=O)N[C@H](C)Cc2c(C)nn(C)c2C)c1C
",4.52158,0.808011801705,3.1766463648838936
"C[S@](=O)c1ccc(C[NH+](Cc2ccccc2F)C2CCC2)cc1
",2.7007,0.859048327105,4.069105060573839
"CC(C)n1ncnc1C[C@@](C)(O)c1cc(F)cc(F)c1
",2.5874,0.934430004302,3.1678804047723363
"COc1ccccc1OS(=O)(=O)c1ccc(C)cc1C
",3.07974,0.802773091287,1.848735655531298
"COC(=O)c1ccsc1NC(=O)Cc1coc(-c2ccccc2)n1
",3.3709,0.705254839897,2.2355726033211205
"COc1cc([C@@H]([NH3+])[C@@H]2Cc3ccccc32)ccc1Cl
",2.9715,0.908940224502,3.387637347495331
"COc1ccc(O)c(C(=O)OCC(=O)N2CCCC[C@@H]2C)c1
",1.9586,0.8653321151919999,2.4479124306281843
"CC(C)N(Cc1cccnc1)C(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",3.9057,0.8601373150830001,3.788918297687167
"Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[n+]([O-])c2CS(=O)(=O)c2ccc(C)cc2)cc1
",3.43284,0.30134784014000005,2.736063955097116
"C[C@@H](NCCNC(=O)c1cccs1)c1nccs1
",2.2852,0.800267396397,2.7695350649586117
"N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1ccc(Cl)c(Cl)c1
",4.6631800000000005,0.6376418247860001,3.3974567989703246
"CSc1cccc(N[C@H](C)C[C@H]2CCCCC[NH2+]2)c1
",3.105,0.800612249482,4.1147600514580365
"O=C(c1ccsc1)N1CCC[NH+](Cc2cnc3ccsc3c2)CC1
",2.2888,0.781444697386,4.033111172850872
"CCCOCC[C@@]1(O)C[C@@H]1CCC
",2.3542,0.618981921377,3.733307641159128
"Cn1ccc(CNC(=O)N2CCOC[C@H]2C2CC2)c1
",1.3455,0.904211369522,3.1384263734182345
"Cc1cccc(C(=O)Nc2ccc(Oc3nc4ccccc4o3)cc2)c1
",5.18082,0.53273648386,1.984458031973782
"CCC[NH+](CC[C@@H]1CCCO1)C1CCC([NH3+])CC1
",0.4035,0.7250719946649999,5.351375328976537
"[NH3+]Cc1nc2cc(Cl)ccc2s1
",1.6916,0.752350205823,2.994639751453088
"Cc1cc(C(=O)N[C@H](C)C[NH+]2CCCC2)sc1C#CCN
",0.16372,0.7121839712639999,4.685071332811764
"Cc1ccc(OCc2nc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cs2)cc1
",3.84154,0.578130078508,2.2069385369087198
"CCc1nn(C)cc1CNC[C@]1(O)CCCc2ccccc21
",2.2962,0.8919835167010001,3.163905548985237
"O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1cc(F)ccc1F
",2.6382,0.570191436777,2.2176394055737583
"CCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C
",1.48582,0.580461513521,2.8288300766942345
"CCCNC(=O)CNC(=O)c1ccc(Br)o1
",1.2981,0.8676372803210001,2.023827146677004
"CN(Cc1ccccc1F)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",3.9915,0.742432097313,4.0200100559049154
"CCCCN1N=C(C)Cn2c1nc1c2c(=O)n(CCCC)c(=O)n1C
",1.6928,0.803797079183,2.8448987278154387
"O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCN(c2nsc3ccccc23)CC1
",4.2364,0.3750782910710001,2.513746333859657
"COc1ccc(CN(C)Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C
",3.43344,0.657844263765,2.2693431926072503
"COc1ccc2ccccc2c1C[NH2+][C@@H](c1nc2ccccc2[nH]1)C(C)C
",4.1854,0.520482286288,3.3455432339408113
"CC(C)=C[C@@H]1[C@H](C(=O)NCCOc2ccc3c(c2)CCC(=O)N3)C1(C)C
",3.3047,0.596338892395,3.305262765229348
"O=C(NCCc1ccccc1)c1ncc(Cl)c(Cl)c1Cl
",4.0143,0.887651879826,1.9840712898969315
"CC[NH+](Cc1ccc(F)cc1)C1CCC([NH3+])CC1
",0.7836,0.806897581174,4.663515781979147
"COc1cc2s/c(=N/C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)n(C)c2cc1OC
",2.84602,0.562025315405,2.9701787286134813
"Cc1nc2cc(NC(=O)C(=O)N3CCC4(CCCC4)C3)ccc2o1
",2.86742,0.8110751735889999,3.029741226079945
"CS(=O)(=O)NCCc1ccc(C(=O)NCc2nc3ccccc3s2)cc1
",2.318,0.649999557135,2.0655648324990032
"CCOCCCC(=O)N1CCN(C(=O)CO)CC1
",-0.5338,0.676172079464,2.0631858875303752
"Cc1cscc1Cn1c(C)n[nH]c1=S
",2.66733,0.794096056395,3.068048633029416
"O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCSC1
",2.6595,0.795742219205,2.4751778589350732
"CC(=O)Nc1cccc(C(=O)N2CCSC[C@H]2c2ccc(C)o2)c1
",3.47672,0.905617222707,2.8649345174433147
"CSc1cc(C(=O)Cn2nc(-c3ccco3)oc2=O)ccc1NC(C)=O
",2.6595,0.520684980993,2.61166911011698
"CC(=O)N1CCN(C(=O)CSc2ccccn2)CC1
",0.8644,0.782281114121,2.0215386871142598
"Cc1nccn1Cc1cccc(CNC(=O)[C@H]2CC=CCC2)c1
",3.21232,0.8490227109090001,2.7629346923432507
"Cc1cnc(C(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)cn1
",4.76502,0.483792422729,3.3613154381025243
"CN(C)c1ccc([C@H](O)c2cc(Br)ccc2F)cc1
",3.7359,0.903068562153,2.4748428428462432
"Cc1ccc(NC(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cn1
",3.11942,0.8871923350409999,2.9052742607878788
"CN1C(=O)C[C@H](NC(=O)NCC(C)(C)C(N)=O)[C@H]1c1ccc(Cl)cc1
",1.4225,0.741071310814,3.4028037427115603
"CC(C)(C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)[O-])C1)N1CCOCC1
",-0.1481,0.756388379372,4.014038994688728
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N[C@@H](C)CN1CCOCC1
",1.70062,0.865952741321,2.9422535080454715
"Cc1cc(C)cc(CS(=O)(=O)CCCCCBr)c1
",3.78344,0.545191916673,2.323219821596309
"CS[C@@H](C)c1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1
",3.07344,0.923780714251,2.8905688984837616
"CCCn1nc(C)c(C[NH+](C)CC(=O)N[C@H]2CCS(=O)(=O)C2)c1C
",-0.7720600000000001,0.701534855473,4.2054409318267085
"Cc1cc(F)cc(N2C(=O)[C@H](C)NC(=O)[C@@H]2C(C)C)c1
",2.01002,0.903857632269,3.3155652540308544
"COC(=O)c1cccc(C[NH+]2CCN(C(=O)c3ccco3)CC2)c1
",0.6071,0.8505097531929999,3.2398080548261383
"Cc1csc(=O)n1CCC(=O)Nc1ccccc1N1CCOCC1
",2.08362,0.903276089316,2.2099552120167765
"COc1ccc(F)cc1-c1csc(NC(=O)C2CCCCC2)n1
",4.4766,0.857952295182,2.006178933812995
"CC[C@@H]1CCCCN1C(=O)[C@@H](C)[S@@](=O)Cc1ncoc1C(C)C
",3.2263,0.7850111923180001,4.13273712360376
"C[C@H](Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H](C)C(=O)[O-]
",2.4442,0.798088381101,3.3521205076711285
"CC(=O)N(CCCNC(=O)c1ccnc(Cl)c1)C(C)C
",2.1118,0.648545772373,2.242956821032463
"O=c1[nH]ncc(N[C@@H]2CCCC[C@@H]2OC2CCCC2)c1Cl
",3.1056,0.884945000683,3.4201396326417406
"O=C(Cc1ccc(F)cc1)NCC[NH2+]Cc1cccc2c1OCCO2
",1.0192,0.746956535721,2.945684323637128
"C[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN([C@@H]2CCCc3ccccc32)C1=O
",5.2484,0.7111038023790001,3.222187244620072
"Cn1c(C2CCN(C(=O)CSc3nccn3C(C)(C)C)CC2)n[nH]c1=S
",2.92749,0.632006147458,2.9254371817713523
"Cc1cccc(-n2c(S)nc(=O)c3c2NC[NH+](Cc2ccco2)C3)c1
",1.3907200000000002,0.495967469431,4.254533153249847
"Cc1cccc(OS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1C
",2.5118400000000003,0.7757393562289999,2.117551914909674
"CCc1nn(-c2ccncn2)c(Cl)c1C(=O)[O-]
",0.2416,0.799282691077,3.1064531612186244
"Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
",4.11222,0.717685072553,2.5948286331569808
"Cc1nc(CN[C@@H]2C[NH+](Cc3ccccc3)C(C)(C)C2)sc1C
",2.4855400000000003,0.8810962591399999,4.173270741047212
"COC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(c1ccc(F)cc1C)C2=O
",3.37532,0.551612376726,3.1641277283576117
"c1ccc(C[NH+]2CCC[C@]3(CC2)C[NH2+]Cc2ccccc2O3)cc1
",1.1502,0.8636996935760001,5.208436458367371
"N#Cc1ccnc2nc(N)sc12
",1.14518,0.661050136198,2.9791279867472054
"CCc1cc(CNC(=O)[C@H]2C[C@@H]2c2ccccc2Cl)on1
",3.3103,0.905490319994,3.0168084346593935
"COC(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cn2)cc1
",3.8908,0.865771411957,2.0207688595122963
"C[C@H]1CN(C(=O)[C@H]2CCO[C@@H]2C)c2ccccc2NC1=O
",2.0328,0.8640621518449999,3.626776229024472
"O=C(Nc1nc2ccccc2s1)C1CN(C(=O)c2ccc(F)c(F)c2)C1
",3.2852,0.753377455913,2.08261136512225
"Cc1ccccc1[C@@H](C#N)NC(=O)CSc1ncnc2sc(C)c(C)c12
",4.08974,0.5112289484120001,3.000810326452568
"CC(C)NC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCO[C@H](C)C1
",2.9485,0.843604398828,3.1513524433920685
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1)N1CCOCC1
",0.7876,0.8271830442470001,2.281851006201125
"CC[NH+]1CCC(C[NH2+][C@@H]2CCO[C@@]3(CCOC3)C2)CC1
",-0.7973,0.742440445938,6.256091320694475
"CCCn1ncnc1CSc1ccc(N)c(Cl)c1
",3.216,0.665350903932,2.5054914440914637
"CC[NH+]1CCN(CCNC(=O)c2cc(Cl)cc(Cl)c2)CC1
",0.9436,0.855172285843,3.328808418346119
"CC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@@H]1S(C)(=O)=O
",0.679,0.899943506778,4.027296124615647
"CC(C)(O)CCOc1ccc(C(=O)[O-])cc1
",0.5899,0.807746947765,2.5002364896596028
"[NH3+]C1(c2cccc(C(F)(F)F)c2)[C@H]2CCC[C@H]21
",2.5725,0.781783721377,3.955399728589256
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCC[C@@H]1c1cccc(N(C)C)c1
",3.63484,0.868631373357,3.3205743036908864
"Cc1noc(C)c1CCC(=O)N1CCc2sccc2[C@@H]1C
",3.4314400000000003,0.854397949276,2.950573027727017
"O=C(CCNS(=O)(=O)c1csc(C(=O)[O-])c1)NC1CC1
",-0.9414,0.706317656633,2.777677333852976
"CCNC(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2
",2.1227,0.8976750687200001,2.0579145461166544
"Cc1cc(C[C@@H](C)[NH2+]C/C=C/c2ccc(C#N)cc2)n[nH]1
",1.7976,0.8533734857109999,3.898652075966913
"C[C@]1(CNC(=O)N2CCC(OCc3ccccc3F)CC2)CCCS1
",3.802,0.835511897215,3.2438004609421562
"Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)o3)CC2)o1
",1.37532,0.941604012181,3.7577766973552458
"C[NH2+][C@H](c1cc(F)cc(F)c1)C(C)(C)N1CCOCC1
",1.3099,0.913743330444,3.7910602649121947
"C[NH2+]C1CC(c2ccc(OC)c(OC)c2)C1
",1.143,0.839487987667,2.9130491746490303
"O=C(NC[C@]1(O)CCOc2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.4794,0.8252981184579999,3.1873912050437347
"Cc1ncsc1COC(=O)[C@@H](C)NC(=O)C1CCC1
",1.79952,0.8420568714640001,2.844186333970504
"Cc1ccc(/C=C/C(=O)NC[C@H](C2CC2)[NH+](C)C)cc1
",1.04752,0.756572275138,3.5634194257513547
"COc1ccccc1-n1cc(C(=O)N2CCc3[nH]nc(C4CCC4)c3C2)cn1
",3.07,0.7490956284739999,2.658245151500271
"CCS(=O)(=O)c1ccc(NC(=O)N[C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1
",3.4264,0.843831371184,4.274946427424775
"C[NH+](CCc1cccs1)CC[C@H](O)c1ccccc1F
",2.0681,0.806206044762,3.963246439578176
"Cc1occc1C(=O)NC1CC[NH+](CN2C(=O)N[C@@](C)(C3CC3)C2=O)CC1
",0.04312,0.651254759414,4.142689955834301
"C[C@H](CC(=O)N(CC#N)C1CCCC1)c1ccccc1
",3.4749800000000004,0.752058019236,2.6701589472824563
"O=C(CC[S@](=O)Cc1ncn(-c2ccccc2)n1)NC1CCCC1
",1.9649,0.835925306402,3.0841752155687185
"Cc1nccn1-c1cc(N2CCC(C(=O)N3c4ccccc4C[C@H]3C)CC2)ncn1
",3.16492,0.663736943231,3.0346481911907066
"CC(C)OCc1c(C(=O)N[C@@H](C)C[NH+]2CCCCC2)oc2ccccc12
",2.5449,0.797296847947,3.9433674876179454
"CCN(CC)S(=O)(=O)N(C)[C@@H](C)c1ccc(Cl)cc1
",2.9194,0.8035410230300001,2.6882630913669523
"CCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@H]1c1cc(OC)ccc1OC
",2.6796,0.620195372652,3.1304599301334
"C[C@@H](OC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1c(F)cccc1F
",3.9193,0.328333278933,3.088170571218919
"Cc1cccc(NC(=O)NCCC(=O)NC(C)C)c1Cl
",2.68462,0.7785479573819999,1.9786722056478467
"O=[N+]([O-])c1ccc(OC[C@@H]2Cc3ccccc3S2)cc1F
",3.8297,0.616300878567,2.9502874605822966
"CC(C)c1noc(OCC(=O)NNC(=O)C2CC2)n1
",0.1292,0.754342223473,2.577057819264162
"Cn1ccnc1SCC(=O)NC(=O)NCc1ccccc1
",1.5382,0.8292787071359999,1.9696959281244768
"C[NH2+][C@H](c1cncc(Br)c1)c1cc(OC)cc(OC)c1
",2.1439,0.912026563526,3.5053625476294776
"O=C(NC1CCCCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ncccn3)C[C@@H]12
",2.7012,0.577733732267,3.3505484921070323
"Cc1cccc(C(=O)N[C@@H]2CCCCC2(C)C)c1N
",3.27582,0.788317891869,2.795546393142102
"CC(C)NC(=O)CC[NH+](C)[C@@H](C)Cc1ccsc1
",1.1085,0.773690400325,4.222935907409092
"O=C1CCc2cc([N+](=O)[O-])ccc2N1CCCCCS
",2.9741,0.375822432146,2.4012929931936338
"CO[C@@H](CNCc1cn(C)nc1C(C)C)c1ccc(F)cc1
",3.1599,0.841895660954,2.9083356336546657
"CS(=O)(=O)/N=c1/[nH]c(CC(=O)Nc2c(Cl)cccc2Cl)cs1
",2.4245,0.85351462493,2.978326434109833
"CC1CC[NH+](CCNC(=O)[C@@H]2SCCc3sccc32)CC1
",1.5095,0.888174897154,4.657035468148501
"Cc1ccc(C(=O)Nc2nccn(C)c2=O)cn1
",0.73602,0.859072762543,2.1683308106073
"COC(=O)CCSc1nncn1C1CC1
",1.2682,0.566262904252,2.4587946572654555
"C[C@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1cccc(C(F)(F)F)c1
",3.2823,0.828061025381,3.7941462114478384
"CCOC(=O)[C@@H]1CCCN(C(=O)c2oc3ccccc3c2C)C1
",3.15652,0.805059766532,2.5152144415263287
"CCCc1nnc(NC(=O)c2ccc3c([O-])n(C)c(=S)nc3c2)s1
",2.43269,0.717924583459,2.921259899282786
"Cc1cc2oc(=O)cc(Cn3ncc(Cl)c(Cl)c3=O)c2cc1Cl
",3.66662,0.627461633363,2.4870980147320765
"COc1cc(C[NH+]2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc(OC)c1O
",1.2774,0.601884026704,3.257776192303538
"CCc1ccccc1NC(=O)c1cc(C)c(C#CCO)s1
",3.21502,0.8419597049140001,2.5433184574595487
"CCN(C(=O)C[NH+]1CCC(O)CC1)[C@H](C)c1ccc(F)cc1
",0.7748,0.8579791075830001,3.969407260388588
"Cc1nc2cc(NC(=O)c3cc(-c4cnn(C)c4)no3)ccc2n1C1CCCCC1
",4.49072,0.517515162533,2.5905493643031767
"CC(C)c1nc(S(=O)(=O)N2CCC[C@H]2C[NH+]2CCCCC2)c[nH]1
",0.755,0.8443760814129999,4.622835506615085
"C[C@@H](CNC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)C[NH+]1CCCCC1
",2.1143,0.757686181884,4.137351886094457
"O=C(Cc1cccnc1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
",4.0491,0.8078742404000001,2.0808098493944107
"N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccc(Br)cc2)CC1
",2.86538,0.801231283483,2.055658595845223
"C[C@H]1C[C@@H](N(C)Cc2cnc(-c3cccnc3)s2)CC[NH+]1C
",1.7025,0.939178333017,4.491628400124375
"CCNC(=O)c1ccccc1NC(=O)c1cccc(OC(C)C)c1
",3.4758,0.8351877807439999,1.7594456627730268
"C[NH+](C)[C@@H](CNCc1cccc2c1OCO2)c1cccs1
",1.4522,0.856308358606,3.7350450520072656
"Cc1sc2ncnc(NCCCCn3cnnc3)c2c1C
",2.7919400000000003,0.7047551823289999,2.7174337843665963
"CC1([C@H](O)[C@H](C[NH3+])c2cccc(F)c2)CCCC1
",2.0924,0.850172530783,3.8953688556037553
"COC(=O)C[C@H](NC(=O)Nc1cccnc1OC)c1cccs1
",2.5776,0.7901821834620001,2.7254523113488136
"CCNC(=O)C1CN(C(=O)C(=O)Nc2cccc(C)c2C)C1
",0.83644,0.82502264391,2.1528307887382567
"COc1ccc(C)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(C)cc1)CCC2
",4.93616,0.521211633655,2.4447229312542
"CCOC(=O)[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@@]1(C)O
",1.1264,0.506792690399,3.3591390066205196
"Cc1cc(NC(=O)NC[C@@H](O)C2CCCC2)c2ncccc2c1
",3.21582,0.7987089292980001,2.746716969767318
"COC(=O)[C@@]1([NH2+]C2CC2)CCC[C@H](Sc2ncccn2)C1
",1.1489,0.660898908315,4.497989203890164
"CC[NH+]1CCc2c(sc(NC(=O)c3cc4cccc(OC)c4o3)c2C(=O)OC)C1
",2.5027,0.6252688368289999,3.7495400374687264
"CC(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1
",3.09058,0.8905990261010001,2.9997265102837254
"N[C@@H](CC1CCCCC1)C(F)(F)F
",2.8464,0.7147793918709999,2.892174469279833
"CC(C)(C)NC(=O)CNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
",0.6418,0.7288049544040001,2.8124335693636606
"CCOc1cc(C)ccc1NC(=O)N1CCN(C(=O)C2CCCCC2)CC1
",3.65012,0.85305581124,2.038268818980878
"COc1ccc(N2CCN([C@@H](C)CS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
",3.8328,0.583135715841,2.58105259560746
"CC1(C)CC[C@@H]([NH+]2CCCN3CCC[C@@H]3C2)[C@H]1O
",0.2889,0.719400874512,5.100200137877986
"O=C(CCSc1nncn1-c1ccccc1)N[C@@H]1CCCc2ccccc21
",3.9433,0.637723654056,2.6936982635266102
"CCC/C(C)=N\NC1=N[C@H]2[NH+]=c3c(C)cccc3=C2N=[NH+]1
",-2.18888,0.4541129368,5.130484383659222
"NN1C(SCC(=O)Nc2cccc(Cl)c2)=NN[C@H]1[C@H]1N=NC2=C1CCC2
",2.6601,0.681120557095,4.056002303690884
"CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)N2CCO[C@H](c3ccccc3F)C2)C1
",2.3892,0.720792230337,3.304133258069053
"COc1cccc(CNC(=O)[C@H](C)Sc2nc(C)nc3ccccc23)c1
",3.74382,0.515665350183,2.4995785063289637
"CCOc1cc(CNC(=O)[C@@H]2CC=CCC2)ccc1OC
",3.0664,0.809065601284,2.4953559221207597
"COc1ccc([C@H](C)NC(=O)C(=O)N/N=C\c2ccc3c(c2)OCCO3)cc1
",1.7939,0.469363002559,2.6676567694281754
"CC[C@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)c1c(C)nn(C)c1C
",2.8963400000000004,0.827181242452,2.7354388334892583
"Cc1nc(S[C@H](C(=O)NCCc2c[nH]c3ccccc23)C(C)C)oc1C
",4.24834,0.584652762148,3.005654583565317
"C[C@H]([NH2+]C[C@H]1CN2CCCC[C@@H]2CO1)c1nccs1
",1.0208,0.908885619693,4.512366074374223
"Cc1sc2ncnc(N3CCC(C(=O)Nc4nn5cnnc5s4)CC3)c2c1C
",2.66244,0.5477370839010001,2.819448570303688
"Cc1cccc(N2CCN(C(=O)c3noc4c3COc3ccccc3-4)C[C@H]2C)c1
",3.89332,0.64367683265,2.9860322781548696
"Cc1cccc([C@H]2CCCN2C(=O)c2cnc3ccc(C)cn3c2=O)c1
",3.28864,0.70250403029,2.7463319366823957
"O=C(/C=C/c1ccc(Br)o1)Nc1ccc(-c2cn3cccnc3n2)cc1
",4.4037,0.485712538942,2.5126541858199367
"C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(N3CCCC3=O)cc2)C[C@@H](C)O1
",2.431,0.861004223459,3.126857545296016
"COc1ccc(CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1OC
",3.4029,0.514046158243,2.0446160015816797
"C[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccc(Cl)s1
",3.6617,0.7385605657100001,3.4818950298734035
"CCC(C)(C)[C@H](Cl)Cc1ccc2ccccc2n1
",4.8209,0.6877487665950001,2.8080341892189646
"CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)C1
",3.1527,0.545847968482,2.7997160772917926
"N#C/C(C(=O)N1CCCCC1)=C(\[O-])c1ccc(OC(F)(F)F)cc1
",2.19268,0.481930862711,2.7877670697242856
"O=C(Nc1cccc(F)c1F)N[C@H]1CCN(c2ccccc2)C1=O
",2.8918,0.901027050797,2.533186779886753
"O=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1ccccn1)c1nc2ccc(F)cc2s1
",5.239,0.299877585544,2.3609285123762
"CC(C)C[NH+](C[C@@H]1CCC(C)(C)C1=O)C(C)C
",1.941,0.7835074076270001,4.832346011452397
"C[C@@H](Sc1ccc(F)cc1)C(=O)NCc1ccccc1
",3.6227,0.8298473990109999,2.0786439675253714
"C[C@H]1COC[C@@H](C)N1CCC(=O)OC(C)(C)C
",1.8274,0.713686885473,3.2891206268370117
"CCCN[C@]1(C#N)CCC[C@H]([NH+](CC(C)C)C(C)C)C1
",2.14028,0.752636045117,4.888045014153232
"CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccc(C#N)cc1
",3.79808,0.889679681283,2.8114140211582246
"C=C(C)Cn1nc(C)nc1-c1ccccc1I
",3.43422,0.620459029226,2.6903497242300816
"COc1ccsc1C(=O)N1CCc2c(cccc2N2CCOC2=O)C1
",2.9118,0.8392878145460001,2.6251050823304887
"COc1ccccc1N1CC[C@H](Nc2ccccc2S(C)(=O)=O)C1
",2.7895,0.89657892245,2.4668962821491967
"O=C([O-])C[C@H]1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
",1.0113,0.5570117311289999,3.369903035175628
"CCn1nc(C)c(CN2CCC[NH+](Cc3c(C)nn(CC)c3C)CC2)c1C
",1.64388,0.844281253918,4.023149648141996
"CC(C)(C)NC(=O)[C@@H]1CC(=O)O[C@]12CCOC(C)(C)C2
",1.7919999999999998,0.7505069429440001,4.150200690697671
"C[NH+]1CCCC[C@@H]1CN1CCN(Cc2cccc(-n3cccn3)c2)CC1
",1.0571,0.8822274701180001,3.876282895099477
"CC(C)Cn1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O
",2.8505,0.679921921239,2.3176256541457128
"Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)C2CCCCC2)cc1
",4.09622,0.7588557861480001,2.068531595295573
"COc1ccc(C(=O)C2=C([O-])C(=O)N[C@@H]2c2ccc(F)cc2)cc1OC
",1.5111,0.8286638961730001,2.9646152526907112
"O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCCCC1
",3.7949,0.668841472451,1.9277013464534052
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H](C(=O)[O-])C3)CC2)cc1
",0.38422,0.752936793714,2.8398111866035336
"CC(C)C1CCC(N2CCN3C(=O)C(=O)NC[C@@H]3C2)CC1
",0.8438,0.779973113427,3.238033262407592
"CCc1nn(C)cc1CNC(=O)N1CCCC[C@@H]1CCNS(C)(=O)=O
",0.9859,0.7574826761390001,3.1513094910424897
"COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C
",4.5805,0.616780605356,2.075700818957124
"O=C(c1cccn2ccnc12)N1CCCN(c2cccnn2)CC1
",1.4768,0.721805578841,2.4845196945642343
"O=S(=O)(Cc1ccccc1F)c1ccc2c(c1)S(=O)(=O)N=CN2
",1.9421,0.91443165877,2.835876792204603
"CCC(CC)[C@@H](CCC(F)(F)F)[NH2+]C
",2.3269,0.696498618362,4.272875964303803
"C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3F)cn2)CC1
",1.4611,0.890604589253,3.0947065596461254
"O=C(Cc1ccc(F)c(F)c1)N[C@H]1CCSc2ccc(F)cc21
",3.9997,0.8848066387289999,2.708219175254138
"CC(C)CC1(CNC(=O)c2ccccc2S(C)(=O)=O)CCCC1
",3.4264,0.847031610572,2.4115551575892202
"CC(C)C[C@]1(C)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
",2.9408,0.661156665704,3.0001552078350446
"CCn1nnc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21
",0.5972,0.71721086839,2.4432107304114226
"O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)NC1CC1
",2.5684,0.909820458592,2.1000629043244667
"CC(C)CCCCNC(=O)NNC(=O)c1cn(C)c2ccccc12
",2.9486,0.557319837824,2.1875294744837053
"CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(Cl)s1
",3.5109,0.845318581669,2.0266556383584486
"Cn1nccc1CNC(=O)NCCS(=O)(=O)N1CCc2ccccc21
",0.6118,0.8005950599580001,2.4955372600119627
"CS(=O)(=O)C[C@H](Nc1nc(C2CC2)ns1)c1ccccc1
",2.6133,0.881886869389,3.0402937578443567
"CC[NH2+]Cc1ccc(OC(F)F)c(OCC)c1
",1.77,0.8012647062389999,3.121197842069689
"CC[C@@H]([NH2+]C[C@H]1CCCN(S(C)(=O)=O)C1)C1CCCCC1
",1.5803,0.815758475213,4.0431890865498765
"CC[C@H]([NH3+])Cc1ccc2nnnn2n1
",-0.9177,0.716420969102,4.155009425842267
"COc1cc(OC)c(CNC(=O)[C@@H](C)[NH+]2CCCCCC2)c(OC)c1
",1.176,0.7839911954530001,3.7505441972058913
"CCC(CC)CC(=O)N[C@H]1C=CS(=O)(=O)C1
",1.2396,0.80172216559,3.3624361616523064
"Fc1ccc(Br)c(CNC[C@H]2COc3ccccc32)c1
",3.854,0.8865845733650001,2.7567369034460736
"COC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2OC)o1
",2.562,0.457899501129,2.057386661095961
"COc1ccc(CCNC(=O)c2ccc(Cl)nc2Cl)cc1
",3.3695,0.841324233448,1.8782219776681528
"Cc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc6ccccc6c5)CC4)ncnc32)cc1
",3.39972,0.374104009523,2.422243176226728
"CC[NH2+][C@H](CC(C)C)c1ccc(Cl)c(OC)c1
",3.0191,0.823020492761,3.605190054097708
"Cc1cc(NC2CCN(C(=O)CC(C)C)CC2)c(Cl)cc1[N+](=O)[O-]
",4.00562,0.618018978366,2.327602508132029
"C[NH+]1CCC(c2cccc(Cc3ccccc3)n2)CC1
",2.0645,0.904819354137,3.251177333852976
"C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
",3.0838,0.810988266307,2.669369022815065
"O=C(c1ccc2c(c1)OCCO2)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
",3.8933,0.647609802906,2.763718215211309
"CN(c1ccccc1F)S(=O)(=O)c1ccc(CCCCl)cc1
",3.8222,0.7257292282439999,2.0377024240215618
"Cc1cccc(-n2c([S-])nnc2CNC(=O)COc2ccc(Cl)cc2)c1
",2.83012,0.6539924288210001,2.55213364746782
"O=C(NCCOc1ccc(F)cc1)c1cc(Cl)ccn1
",2.6829,0.85912872565,1.822606483650548
"Cn1ncnc1C[C@@H](O)[C@H]1CSCCS1
",0.5671,0.8596273884919999,4.229915679006098
"COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nn1
",2.7242,0.700615090196,2.2197784848336024
"CC[C@@H](NC(=O)N(C)Cc1nccs1)c1cccc(Cl)c1
",4.0892,0.8668136998270001,2.790818920816976
"COc1ccc(S(=O)(=O)N(C)c2ccc(N(C)C)cc2)c(C)c1
",2.89472,0.8366488413940001,2.0487571427008806
"COc1ccc(NC(=O)c2ccc(NC(=O)CC#N)cc2)cc1Cl
",3.4530800000000004,0.85084316049,1.8536759727615468
"O=C(NCCNC(=O)C1CC1)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1
",1.9954,0.689244510677,3.0429696996652074
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
",2.6204,0.719117550834,1.936063212119516
"CC[C@@H](NC(=O)N1CCC[C@H](Cn2ccnn2)C1)c1ccc(C)c(F)c1
",3.29852,0.8754386970460001,3.259733347349931
"CC1CCN(C(=O)c2ccc(N(C)Cc3cnn(C)c3)nc2)CC1
",2.3236,0.865863585677,2.3881719442615115
"O=C(COc1cccc2ccccc12)Nc1ccccc1
",3.8573,0.761097192991,1.463885059638125
"COc1ccc(Br)cc1NC(=O)C(=O)N[C@H]1CCC[C@@H](C)C1
",3.0911,0.7950825522499999,2.797897049093679
"O=C1NCCCC[C@H]1NC(=O)N1CCC[C@H]1C1CCCCC1
",2.4094,0.8228933859309999,3.119217690644751
"Cc1nc(CN(C)C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)cs1
",3.26784,0.507469953291,2.7021388908165083
"CO[C@@H](C)c1nc(C[NH+](C)Cc2cccc(C)c2C)cs1
",2.68224,0.884342397922,4.259931405481675
"CC1CC[NH+]([C@H](CNC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2cccs2)CC1
",2.7233,0.657187186176,4.2634003950891115
"COC(=O)CC[C@@H]([NH3+])Cc1cc(Cl)cs1
",1.5077,0.811170673285,3.8670598294981344
"O=C([O-])c1ccc(-n2nc(Cl)ccc2=O)cc1
",0.2494,0.783056523301,2.5924485785672338
"COc1ccc(CC(=O)N2CC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc1OC
",1.1823,0.7471508403460001,3.0497741038216706
"COc1cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc(OC)c1OC
",5.2908,0.3780913871630001,2.5253638045562443
"C[C@H](Cc1cccs1)[NH+](C)C[C@@H]1CC[C@H](C(=O)NN)O1
",-0.2687,0.397909547865,4.7742869002962545
"NS(=O)(=O)c1cc(Cl)c(Br)cc1F
",1.889,0.807261480582,2.3200075821766597
"Cc1nc(C(C)(C)[NH2+]CC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)sc1C
",2.49934,0.8654848717799999,4.3382570810656516
"C[C@H](NC(=O)NC1CCN(S(C)(=O)=O)CC1)c1cc2ccccc2o1
",2.217,0.8713002041,2.729249911491607
"CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N(CC)CC
",2.9086,0.816417114262,2.5923481156841746
"CN(C(=O)[C@H]([NH3+])c1ccccc1)C1CCOCC1
",0.607,0.868816285026,3.2135112570922684
"Cc1cc(OC(F)F)c(C(=O)Nc2ccn(CC[NH+](C)C)n2)s1
",1.25122,0.803404708475,3.5435903224243823
"CC(=O)N(C)c1ccccc1NC(=O)Cc1ccc(NC(=O)C2CC2)cc1
",3.199,0.812783354094,2.0395247310687896
"C/C(=C/CC[NH3+])[C@H]1CCO[C@]2(CCOC2)C1
",1.1504,0.743103309497,5.12721207955846
"CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Nc1cc(F)ccc1F
",3.2954,0.896636857461,2.29571192486914
"COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)n2)cc1
",2.1245,0.591706953195,3.0936012357232587
"COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(F)c([N+](=O)[O-])c1
",3.0322,0.497860667751,2.9347616649555324
"CCOC(=O)C1CCN(c2ncc(-c3cc(C)no3)c(-c3ccc(C)nc3)n2)CC1
",3.5899400000000004,0.5776849915410001,2.6293325300548283
"C[C@@H](c1ccccc1)N1C[C@H](C(=O)N(C)Cc2ccccc2F)CC1=O
",3.3938,0.809432188744,2.84410528366981
"COc1cc(C(=O)CCC(=O)[O-])cc(OC)c1OC
",0.4252,0.6798971162690001,2.389943966148952
"C[C@@H](C1CC1)N(C)C(=O)c1cc(-c2ccco2)[nH]n1
",2.5402,0.915730558376,3.088519503558536
"CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC[C@H]1CCCO1
",4.1345,0.372075212376,3.6974187053236767
"Cc1nc2ncnn2c(NC[C@@H]2CCO[C@H]2c2ccccc2)c1C
",2.9308400000000003,0.792459489784,3.4656464094260335
"CCNC(=S)NNC(=O)c1cccc(Br)c1
",1.5779,0.5785415125819999,1.9808568669567208
"COc1ccc(N2C[C@H](NC(=O)N(C)Cc3ccccc3)CC2=O)cc1OC
",2.6507,0.829554602588,2.5429283371010083
"CC[C@@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)Oc1cccc(F)c1
",0.6599,0.810415669224,2.907396447564229
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(Cl)c(F)c1
",4.0844,0.85551206703,2.937212647928039
"COc1ccc(C)cc1[C@H]([NH3+])c1cscc1C
",2.7048400000000004,0.8865407814120001,3.4888105692901945
"N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1
",4.26278,0.5577440909,3.2752948065474237
"C[C@H](CNC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccc(F)cc1F
",3.8063,0.863108859081,3.3762934553213158
"CC(=O)c1ccc(N2CCN(C(=O)COC(=O)[C@@H]3C[C@@H]3C)CC2)cc1
",1.737,0.605743798132,2.7371248129456736
"COc1ccccc1-n1cnnc1[S@](=O)Cc1ccc(Cl)s1
",3.2986,0.6935910047830001,3.2492967577764453
"COc1ccc(CCN(C)c2ncnc3c2[nH]c2cccc(OC)c23)cc1OC
",3.8158,0.499682552626,2.505604495200558
"CCC[C@@H](C)N(C)[C@@H](C[NH3+])c1cccc(C2CC2)c1
",2.9674,0.795766812185,3.649988432307955
"N#Cc1ccc(NC(=O)C(=O)N2CCC(N3CCCC3=O)CC2)cc1
",1.11018,0.82689069813,2.3027227421354723
"Cc1cccc(-c2cc(C[C@]3(C(=O)[O-])CCCN(C(=O)C(C)C)C3)on2)c1
",2.20722,0.808671357188,3.3345434942958416
"CCOC(=O)c1oc2ccccc2c1C[NH+]1CC[C@@](O)(C(F)(F)F)C1
",1.6915,0.823420585544,4.273385682510891
"CC[NH+]1CCN(Cc2ccc(NC(=O)c3cc(C#N)cs3)cc2)CC1
",1.59248,0.86391748189,3.3364993130997203
"CC(C)[NH2+]C[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1
",2.7795,0.887592183559,3.8111208737033033
"C[C@H](Sc1nnc(Nc2ccc(SC(F)F)cc2)s1)C(=O)N1CCCCC1
",5.0895,0.592945955977,2.9055237380520857
"CCCCc1nnc(NC(=O)c2nccnc2-c2nc3ccccc3s2)s1
",4.1997,0.5041521394349999,2.4949179774173778
"CCCC[C@@H](C(=O)[O-])[C@@H](O)C1CC1
",0.3136,0.662610178868,3.7608099036025666
"C=CCOc1ccc(Br)cc1N
",2.5961,0.635275456004,2.116446456512733
"Cc1ccnc(S[C@H]2CCC[C@](C#N)(NC3CC3)C2)n1
",2.8341,0.857234561533,3.853203524598421
"COCc1cc(NC(=O)N[C@@H]2CCC[C@]2(C)CO)ncn1
",1.2956,0.7689310955869999,3.629191433355613
"COCCOCCN1CCOC[C@H]1C1CC1
",0.7602,0.613219046626,2.9507207770369224
"CCCCCC(C)(C)C[NH2+]C1CCOCC1
",2.3353,0.665804101414,3.6479053984252547
"CN(CCCNC(=O)c1cc2c(s1)CCC2)S(C)(=O)=O
",1.2481,0.812773518332,2.3728528583285002
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)Cn1c(=O)oc2ccccc21
",2.3948,0.533227371208,2.8646996540435605
"C1=C[C@@H](c2ccc(C[NH+]3CCCC[C@H]3CN3CCOCC3)o2)N=N1
",1.5698,0.8990659916779999,5.17881586890566
"O=C(CSc1cc(-n2cccn2)ncn1)Nc1ccccc1Br
",3.1556,0.5279353248709999,2.3650683608039142
"Cc1ncc([C@@H](C)[NH2+]C[C@@]2(O)CCOC2)c(C)n1
",-0.13076,0.8073606249240001,4.523206086372985
"Cc1ccc(O)c(C(=O)/C=C/c2cc(Cl)cc3c2OCOC3)c1
",4.116619999999998,0.653482960572,2.569882258180934
"Cc1ccc(CNC(=O)N[C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1
",3.02792,0.817494853135,2.333087612639037
"C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc2c(c1)OCCO2
",2.5392,0.7665742939579999,2.6876056373060955
"NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)NCCc2ccccc2)CC1
",1.7829,0.823889195873,2.4245450090887406
"COc1ccccc1CC(=O)Nc1cc(Cl)c(Cl)cn1
",3.5782,0.915702905313,1.9923369492375915
"Cn1cc([C@]2(C)CN(Cc3cccn3C)CCO2)cn1
",1.5062,0.858923793426,3.4586245343269915
"CCc1ccc(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1
",4.17402,0.456400405002,3.1634138380850727
"C=C(CC)C[C@@H]([NH3+])C1([NH+]2CCCC2)CCCC1
",0.9447,0.678317031207,5.4346427296829924
"Cn1ncnc1NC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
",2.4646,0.882236164201,3.1715184973381234
"CCC[C@H]([NH2+]Cc1ccccc1C1CC1)c1cccs1
",4.2303,0.752753328009,3.5903541448253846
"CCOc1ccc(O)c(/C=N/c2cccc(-c3nc(CC)cc(=O)[nH]3)c2)c1
",3.8542,0.630541877431,2.6896422455543054
"O=c1ccocc1OCc1ccccc1
",2.2188,0.7676646436750001,1.984849202720001
"Cc1oc(-c2ccccc2)nc1C(=O)NCc1cccnc1-n1ccnc1
",3.16072,0.583193169241,2.3739306356452268
"CC(C)c1nn(-c2ccccc2Cl)c(N)c1I
",3.8359,0.800281682551,2.5050445082619603
"COc1ccc(F)cc1CN1CC[NH2+]CC1
",0.2133,0.8164467743870001,3.1865484753483324
"CCC(=O)N1CCC[NH+](Cc2ccc(Cl)cc2Br)CC1
",2.1297,0.8806556361769999,3.982802657519588
"CCc1ccc(OCC(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1
",4.06626,0.764054256091,1.9947569217953716
"Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccc(Cl)cc1Cl
",5.00772,0.396898228836,1.9197308348388502
"O=C(N[C@@H](C(=O)[O-])c1ccccc1)c1ccc(Br)nc1
",1.0651,0.85954012287,2.887356778398708
"Cn1ncnc1CCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",1.2701,0.59014706342,2.3730782689727974
"CCOc1ccc(NC(=O)Nc2c(C)nn(CCOC)c2C)cc1F
",3.3281400000000003,0.7883883622490001,2.1763060856749696
"CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1
",1.6937,0.7701753320479999,3.1295681768213766
"O=C(C(=S)NCCc1ccccc1)c1c[nH]c2ccccc12
",3.5103,0.547114066054,2.1483175879559866
"O=C(CCCC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
",3.2748,0.6822916111730001,2.464152284158587
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1c[nH]c2ccc([N+](=O)[O-])cc12
",2.9568,0.5138576720100001,2.1982267497376338
"CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccccc2C)C1=O
",3.09924,0.789351080047,2.5121594942958416
"CC(C)[C@@H](NC(=O)N[C@@H](C)[C@@H](C)CO)c1nc(C2CC2)no1
",1.9602,0.718492538277,3.701120372558721
"O=CN1CCC[C@H]1[C@@H]1CCCC1=O
",0.9764,0.60387085227,3.582664605816092
"O=C([O-])c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
",2.8518,0.772710246684,2.3420745845501583
"COc1cc(OC)cc([C@H](N)C(C)(C)[NH+]2CCCC2)c1
",1.1609,0.8609131631929999,4.0672532719052015
"COc1cc2[nH]c3c(=O)n(CC(=O)NCC4CC4)cnc3c2cc1OC
",1.4212,0.70320774655,2.3928353904120256
"COC[C@H](NC(=O)c1noc(C)n1)c1ccc(F)c(F)c1
",1.77372,0.916465884333,2.9317512006353468
"C[NH+](C)CC[C@H]1CN(C(=O)c2ccc3cccc(Cl)c3n2)CCO1
",1.2638,0.915231579828,3.6109082730994224
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCc2cccc(N(C)C)c2)CC1
",1.7624,0.912223073061,2.868382338029285
"COc1ccc(NC(=O)Cn2c(=O)c(-c3ccccc3NC(=O)C(C)C)nc3ccccc32)cc1
",4.3053,0.401865326541,2.1842231536984187
"CCCn1nnnc1CSCC(=O)Nc1c(C)cccc1C
",2.5718400000000003,0.8469763005040001,2.297995069345568
"O=C(NC1CCCC1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F
",4.8692,0.7229797375020001,3.615332397838282
"C=CCCC(=O)O[C@@H](C)c1cccc(NC(C)=O)c1
",3.2154,0.621920433019,2.5836176949172494
"CC[C@H](C)[C@@H](c1nc(C2CC2)no1)N1Cc2ccccc2C1=O
",3.6902,0.821444697562,3.3727052972602305
"[N-]=[N+]=NCCNC(=O)c1ccncc1Cl
",1.7751,0.3688335684570001,2.563392459463257
"O[C@@H](c1cc(C(F)(F)F)ccc1F)c1cccc(F)c1F
",4.2044,0.791692065587,2.6780788342086708
"CN(Cc1ccccc1Cl)C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.7347,0.902180133902,3.1194200931336318
"CCC[NH2+][C@H](c1cc(F)cc(Br)c1)c1cccnc1N
",2.6282,0.8770931496100001,3.840313371805303
"CCCC1=NN(C(=O)COc2ccccc2C)[C@](O)(C(F)(F)F)C1
",3.01312,0.8835924842030001,3.056942265441923
"c1ccc(NC2=NCCCO2)cc1
",1.8748,0.712840397031,2.3331675606597138
"NC(=O)Cc1csc(NC(=O)c2ccc(N3CCCC3)c(F)c2)n1
",2.1625,0.8694983758020001,2.1504782791031403
"Cc1cc(NC[C@@]2(C)CCCO2)ccc1N
",2.55822,0.7679640131300001,3.105070007806152
"CC(C)c1ocnc1CN1CCCN(c2nccs2)CC1
",2.9668,0.860377623912,2.7953059155141364
"COCCN1C(=O)NC(=N)[C@]1(C)CC(C)C
",1.4400700000000002,0.753625497499,3.7614229748391192
"C[C@H](CNC(=O)N(C)Cc1ccncc1)Oc1ccc(Cl)cc1
",3.3439,0.865400072422,2.5484537314671574
"CC(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1
",0.3896,0.890316927183,2.7087875401578945
"COC(=O)CN(Cc1ccccc1)C(=O)c1cc2c(nc3sccn32)s1
",3.4259,0.483768735329,2.5459999510021216
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)c(OC)c1
",4.20268,0.455184860151,2.9748424388574204
"CC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1)c1c(C)nn(C)c1C
",2.96576,0.8737316331139999,3.0831616284560983
"Cc1[nH+]ccn1CCN1CCO[C@H](c2ccc(Cl)cc2)C1
",2.33752,0.869094275717,3.6612473218685526
"CCc1cccc(C)c1NCC(=O)Nc1ccccc1Br
",4.37052,0.8076528217769999,1.9062592658037476
"C[C@](N)(C(=O)N[C@@](C)(C(=O)[O-])c1ccccc1)C(F)(F)F
",0.0476,0.844058743536,3.775821767992728
"C[C@@H]1CCCC[C@@H]1Nc1cnn(C)c(=O)c1Cl
",2.4243,0.882952735453,3.1465568952494514
"C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(COCC(F)(F)F)cc1
",4.8861,0.6757975349359999,2.7343367250650736
"CCCNC(=O)C[NH+]1CCC(NC(=O)C[NH+]2CCc3sccc3C2)CC1
",-1.6212,0.48715913842,4.984814406536866
"C[C@@H]([NH3+])CC1=NC(=O)C2(CCCCCC2)C([O-])=N1
",0.045,0.77125734191,4.9345237216767845
"CC(=O)CC(=O)Nc1ccc(C)cc1[N+](=O)[O-]
",1.82082,0.493549844525,1.9657311972251732
"CSc1cccc(N2C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1
",3.6697,0.541826473667,3.2496365655389314
"COc1ccc2c(c1C)OC(=O)[C@@H](CC(=O)N[C@@H](CC1=c3ccccc3=[NH+]C1)C(=O)[O-])[C@H]2C
",-1.77808,0.403966137896,4.818459561818777
"CC[C@@H](NC(=O)Cc1ccc[nH]1)c1ccc(F)cc1F
",3.1029,0.8559673388060001,2.866543042134971
"Cc1nnc2n1CCC[C@@H]2NC(=O)[C@H](C)NC(=O)Nc1ccccc1
",1.7478200000000002,0.7936332456149999,3.0448923667635643
"C[C@H](CNC(=O)Nc1ccc2oc(C3CC3)nc2c1)C[NH+]1CCCC1
",2.1415,0.755147318286,3.9657235378652316
"N#Cc1ccc(OS(=O)(=O)c2c[nH]c3nccc(Cl)c23)c(F)c1
",2.99478,0.724124750674,2.757137609512295
"Cc1ccc(/C=C2\Oc3cc(OC(=O)COc4c(F)c(F)c(F)c(F)c4F)cc(C)c3C2=O)o1
",5.19254,0.120254428077,2.9985944919267404
"Cc1ccc2ncc(C(=O)Nn3cnc4ccccc4c3=O)n2c1
",1.73652,0.614649632556,2.5071398274013887
"COCC(=O)N[C@H](C(=O)Nc1ccc2oc(C3CC3)nc2c1)C(C)C
",2.4309,0.803631034012,2.7022987887013543
"O=C(CC[NH+]1CCN(c2ccccc2)CC1)N1CCC[C@H](O)C1
",-0.2351,0.8329979104340001,3.713826540793308
"CC[NH2+][C@]1(CO)CC[C@@H](Sc2ccccc2Cl)C1
",2.299,0.87290081456,4.429272909902396
"CCNc1cc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)nc(C)n1
",2.79606,0.910074264221,2.1764010384626062
"O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(CN2CCCC2=O)cc1
",1.9177,0.7609739643260001,3.07323107536738
"COC(=O)[C@@H](c1ccccc1)N1CCN(Cc2ccon2)CC1
",1.7065,0.789143986808,2.7439695947542706
"CC(C)CC[NH+](CCC#N)CC(=O)N1CCO[C@H]2CCCC[C@@H]21
",1.00108,0.771421407985,4.618938340848053
"O=C(/C=C/c1ccco1)NCC1(CO)CC1
",1.1815,0.7429274261200001,2.624570013809871
"CCC(CC)C(=O)NCC[C@H](O)c1ccccc1
",2.6625,0.7772535591869999,2.4218206507574265
"CC(=O)c1ccc(NC(=O)CCn2cnc3c(-c4ccc(C)cc4)noc3c2=O)cc1
",3.59132,0.469495040616,2.321869787518482
"Nc1ncnc2c1ncn2CCCOc1cccc(Cl)c1
",2.531,0.731532118805,2.1823684628029127
"Cc1cc(C(=O)Nc2cc(-c3ccccc3)ns2)c(C)o1
",4.27224,0.75316008453,2.345623620432169
"Cn1cc(C(=O)Nc2ccnc3ccc(F)cc23)c(=O)c2cccc(Cl)c21
",4.1315,0.545800770407,2.2859512654817458
"O=c1c2cc3c(=O)n(Cc4ccccc4)ccc3nc2ccn1CCO
",1.7519999999999998,0.575020807172,2.2646017971559687
"O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccc(Cl)cc1
",2.8794,0.8861924129019999,2.0413481886054026
"C[C@@H](C(=O)Nc1cc(Cl)ccc1F)N1CCN(C(=O)C[NH+](C)C)CC1
",0.0948,0.7920868813449999,3.253028967729485
"C[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NCC(F)(F)F
",2.472,0.4969390217270001,2.676633613123963
"CC(=O)c1cc(F)c(C)cc1Sc1nnnn1C1CC1
",2.80932,0.805659111231,2.580260690496333
"O=C1NC(=O)[C@@H](CCC(=O)N2CCC(OCc3ccccn3)CC2)N1
",0.5774,0.7479273415629999,2.9474812301729263
"Cc1ccc(-n2nc(C)cc2NC(=O)C[NH+](C)Cc2ccc(C)o2)cc1
",2.04396,0.716123528126,3.5522609060099954
"CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1
",5.1187,0.398750293921,2.6732364240097866
"O=C(OC[C@@H]1CC(=O)N(C2CC2)C1)[C@H]1CCCN1C(=O)C1CCCC1
",1.7217,0.715243388573,3.1692912833399447
"CCOC(=O)Nc1ccc(-n2ccnc2)nc1
",1.8357,0.882008973343,2.1890935834104153
"N#Cc1cn(Cc2ncn(-c3ccccc3)n2)c2ccc(Cl)cc2c1=O
",3.15558,0.553537497878,2.564627643309816
"C[C@H](CNc1ccccc1S(C)(=O)=O)c1ccc(F)c(F)c1
",3.5839,0.8911682191079999,2.54759104349073
"COC(=O)c1ccsc1NC(=O)c1snnc1C
",1.94692,0.875549336115,2.447311425991914
"CC[C@@H]1C(=O)NCCN1c1nc(C(C)C)ns1
",1.3763,0.894441067981,3.4037627787828284
"O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccco1
",1.3071,0.802431764262,2.334247235660401
"Cc1nonc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)c(F)c1
",2.32862,0.916610848165,3.4411440517836773
"Cc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cc2)c(C)c1Cl
",3.56744,0.541991219567,2.285641045398119
"CCN(C(=O)N[C@H](C)c1nc(-c2ccccc2OC)no1)[C@@H](C)C(C)C
",3.8822,0.783940254139,3.1681555604622837
"C[C@H]([NH2+]Cc1ccccc1F)c1cc(=O)[nH]c(-c2cccnc2)n1
",1.7956,0.7562372730920001,3.6602288514980055
"CC(C)c1nn(C)cc1CNC1CC[NH+](CCN(C)C)CC1
",0.242,0.7762254594689999,3.905183130200628
"COc1ccc(C[C@H](C)[NH2+]Cc2ccc(Cl)cc2)cc1
",3.0432,0.8594736127920001,3.0622018622622136
"COC(=O)c1nn(C)c(C)c1I
",1.11972,0.579107099396,2.724888955948781
"O=C(Cn1nnc(-c2ccccc2)n1)NC[C@H]1C[C@]12CCc1ccccc12
",2.3604,0.759650989066,3.6717092315999897
"CC(C)c1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
",0.9751,0.7866546323370001,2.389867137412674
"CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)(=O)c2cccc(C(N)=O)c2)C1
",1.9587,0.882343520731,2.736693916740089
"O=C(NCCN1CCS(=O)(=O)CC1)c1nc(N2CCCC2)ncc1Cl
",0.1904,0.7893777188330001,2.5771554615287555
"COc1cccc(NC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1
",0.5863,0.639377423322,3.110531395910089
"COc1ccc(NC(=O)NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)c(C)c1
",1.34342,0.626839475125,3.9856695662142014
"N#Cc1ccc(S(=O)(=O)N2CC3(CCCC3)c3ccccc32)cc1
",3.5789800000000005,0.820025917553,2.7922515939729227
"CC(C)n1ncc2cc(C(=O)N(Cc3ccco3)c3ccccc3)cnc21
",4.4522,0.504504207055,2.4041105772226365
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](N1CC[NH+](C)CC1)C2
",-1.2668,0.737873209184,4.847496321854306
"COc1cc(F)c([N+](=O)[O-])c(N[C@H]2CCc3[nH]ncc3C2)c1
",2.435,0.668073281879,3.2898098027959417
"Cc1cc([C@H](Nc2cccc[nH+]2)c2ccsc2)c(NC(=O)c2ccccc2)s1
",5.38592,0.436696275426,3.6836487018859616
"COCCCNC(=O)C(=O)N/N=C/c1cccc2ccccc12
",1.4426,0.370174560967,2.069695017729078
"CC(C)(C)NC(=O)c1cccc(C(F)(F)F)c1
",3.2337,0.795438985836,1.832069029393004
"O=C(NC1CCCCC1)NC1CCN(c2cc[nH+]c3ccsc23)CC1
",3.3161,0.8674723840180001,3.2447447912701968
"COc1ccc(N(Cc2cccnc2)S(=O)(=O)c2c(C)nn(C(F)F)c2C)cc1
",3.69414,0.564332653167,2.548345883059687
"CSc1ccc(NC(=O)C(=O)NCc2ccccc2Cn2cccn2)cc1
",2.9082,0.504976089041,2.200948447045123
"Cc1ccccc1NC(=S)NNC(N)=S
",1.02962,0.440359022963,2.065944375839564
"Cc1cccn2c(CN3CC[C@H](Oc4cc[nH+]cc4)C3)cnc12
",2.11012,0.7441659377940001,3.911115694571925
"CN(C(=O)NCc1cccc(OCc2ccccc2)c1)C1CCS(=O)CC1
",3.3181,0.8137818138189999,2.47093779615755
"CCN(C(=O)Cc1ccc(F)c(F)c1)C1CC[NH2+]CC1
",1.0816,0.893680020757,3.28469738879803
"Cc1cccc(C)c1OCC(=O)NNC(=O)c1ccccc1
",2.14344,0.852903577063,1.7371186425465588
"COc1ccc(CCC2CCN(C(=O)Nc3ccc4c(c3)COC4)CC2)cc1
",4.6021,0.7881233177500001,2.230865330778986
"CC(C)(C)OC(=O)N[C@H](/C(N)=N/O)c1ccc2c(c1)OCCO2
",1.77,0.340293399811,2.9250098768602264
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1ccc2nc(N)sc2c1
",1.1299,0.8854378320399999,4.674445979168743
"Cn1ncc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)c1-n1cccc1
",0.3646,0.8806665984790001,3.0515172755982385
"CCc1ccc(Oc2nc(CC)ns2)c([N+](=O)[O-])c1
",3.3634,0.60731676999,2.5438773905491896
"CC(C)[NH2+]CC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1
",-2.231,0.551757105027,5.23060509637341
"Cc1oc(-c2ccc(C(=O)NCc3ccco3)cc2)nc1C[S@](=O)c1ccccc1
",4.48082,0.455705829992,2.834009464400255
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cc(=O)n2ccsc2n1
",2.216,0.582662258124,2.6426803061366115
"CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(F)cc1
",3.6448,0.656985380294,1.9544997742783248
"CC(C)[NH+]1CCN([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1
",-0.3919,0.689418644449,4.026122075966913
"CN(C[C@H]1Cc2ccccc2CN1C)C(=O)c1ccc2ccccc2n1
",3.3635,0.7163915072779999,2.763435329613788
"COC(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)cc1
",3.7672,0.452845991241,2.1849726138289185
"COc1ccccc1NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",0.8876,0.8772310496200001,3.136426131910968
"C[C@@H]1CCN(C(=O)CN(C)S(=O)(=O)c2cccnc2)[C@H](C)C1
",1.3491,0.846808962429,3.082292017567829
"C[C@@H]([NH2+]CCS(=O)(=O)N1CCOCC1)c1cccc(F)c1
",0.1121,0.831602714153,3.5596465609734307
"CC[C@](C)([NH3+])C(=O)N1CC[C@H]([NH+]2CCCCC2)C1
",-0.9333,0.705351626025,5.433587932526832
"COc1ccc2nc(NC(=O)CCOCc3ccccc3)sc2c1
",3.8503,0.641666041898,1.9123712655284808
"CSC[C@@H](C)[NH2+]CCCn1nc(C)nc1C
",0.5999399999999999,0.726892833023,4.3622826651488085
"CC[C@H](C)C[NH+](CC)C[C@H]1C[C@@H](CC)CCC1=O
",2.3327,0.740596942315,4.8856492467523065
"CC[NH+]1CCC[C@H]1CN(C)c1nccnc1Cl
",0.6334,0.8728964053799999,4.895530626837012
"C[C@@]1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C1
",4.5686,0.7258377940199999,2.701458590731184
"CCC[C@H]1NC(=O)N(C[C@@H](O)COc2ccccc2)C1=O
",1.1468,0.748254962741,2.8929726589097218
"Nc1c(C(=O)NCC(=O)[O-])cnn1-c1ccccc1
",-1.0658,0.763418233202,2.502035881115228
"Cc1noc(CNC(=O)C(=O)Nc2ccc(Cl)cc2C)n1
",1.59474,0.846743693934,2.1700924267982167
"CCCNc1nc([C@@H]2CN(C)CCO2)nc(C)c1Br
",2.37252,0.919709501823,3.294662609509187
"C[C@H]1CCc2cc(F)ccc2N1C(=O)Nc1cccc(F)c1
",4.338,0.799919774284,2.5304621601160413
"COc1ccc(-n2cc(-c3cnc4ccccc4n3)cn2)cc1
",3.4911,0.568146846432,2.0256861530643318
"O=C(Nc1cccnc1Cl)C1CCC1
",2.4736,0.761864962543,1.7939575087690611
"COc1ccc(F)c(N2C(=O)CNC(=O)[C@@H]2C(C)C)c1
",1.3217,0.918336964472,2.9221521996441293
"Nc1ccc2c(c1)CC[C@@H]2NC(=O)[C@@H]1CCC(=O)N1
",0.6509,0.6941248394580001,3.129945039803025
"CC1(C)Cc2cccc(OCC(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)c2O1
",0.6254,0.7143233749050001,3.0071207250650733
"NC(=O)C[C@@H]1CCCC[NH+]1Cc1ccc(-c2nc3ccccc3s2)o1
",2.3691,0.737568954348,4.186482773270042
"Cc1ccc(N[C@]2(C#N)C(=O)Nc3ccccc32)cc1C
",3.08652,0.87531079426,3.023011880399768
"CC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@H]2/C(C)=C/c1ccccc1
",3.49608,0.8847397794580001,4.04939323344872
"Cc1nn(C)cc1[C@H]1C[C@H](C(F)(F)F)n2nccc2N1
",2.5853200000000003,0.8735653376189999,4.181033896331948
"N#Cc1ccc(N[C@H](CCCO)c2ccccc2)cc1Cl
",4.13738,0.8105379951970001,2.5549843836592205
"CC(C)CC(=O)NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1
",3.2144,0.908237330884,2.7461987879491367
"O=C(CNS(=O)(=O)c1ccc2c(c1)CCC2)N1CCc2ccccc2C1
",2.0385,0.899857189558,2.1889150279252
"Cc1ccccc1C(=O)N1CCC2(CC1)NC(=O)c1cccc(C)c1N2
",3.09124,0.821326357579,2.918194514644973
"CNC(=O)[C@H](C)CN(C)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
",1.27898,0.833949748981,3.143582878911227
"C[C@@H](NC(=O)[C@@H]1CCCO1)C1CC1
",1.0801,0.7201747722480001,3.0089307180822047
"C[C@@H](CNC(=O)CSCC(N)=O)[NH+]1CCc2sccc2C1
",-0.5877,0.6522450450899999,4.487866531139186
"CCNC(=O)[C@H]1CCCN(C(=O)N[C@@H](CCCO)c2ccccc2)C1
",2.0579,0.709219540793,2.8688941002413535
"CCC(CC)[NH2+]C[C@@H](C)Sc1ccncc1
",2.3142,0.741088454409,4.167257700113845
"O=C(NC1CC1)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
",2.2706,0.899628188224,2.703324129468692
"COc1cc(CO)ccc1N
",0.7697,0.627109040954,1.7871726439895372
"CC(C)[C@H](C)NC(=O)CCc1ccc(N)cc1
",2.3621,0.769036877868,2.2782469102849987
"CC#CC[C@H]([NH2+]CCC)[C@@H]1CSCCO1
",0.8738,0.717718284917,5.315933925875505
"C=CCCC(=O)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
",2.3758,0.489502021222,2.4375467664563018
"CCc1noc2nc(C)nc(N3CCC[C@@H](C(=O)NCc4cccc(OC)c4)C3)c12
",3.03002,0.661359689415,2.9581992861262454
"O=C(Cc1c(F)cccc1F)N1CCCC[C@@H]1CCl
",3.1272,0.772006516859,2.6648245833843696
"CSCC(=O)[C@@H]1CCO[C@@H]1C
",1.3435,0.652740131552,3.902483612062916
"COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1
",4.65992,0.43361649757,3.1010603788561135
"Cc1ccc2c(c1)CCN2C(=O)NCc1ccnc(O[C@@H]2CCOC2)c1
",2.83002,0.911715570721,2.9426351919619678
"Cc1ccc(C)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
",3.73576,0.715412978475,1.9637474999129072
"CN(C)C(=O)Nc1cccc(CNC(=O)NCc2ccc(O)c(F)c2)c1
",2.6242,0.65817576702,2.1095198740790457
"CCOc1cccc(NC(=O)c2ccc(C)cc2)c1
",3.64602,0.8814252413510001,1.3927617640373366
"C#CCN1CCN(C(=O)N[C@@H]2CCCC[C@H]2C)CC1
",1.5255,0.77413331583,3.0379193987773836
"Cc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)c1ncccc1Cl
",3.57922,0.85541109684,2.382186176771084
"COc1ccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1
",0.2736,0.529864345698,3.5661507771409475
"CC[NH+](CC)[C@](C)(CC)C(=O)Cc1cc(Br)cs1
",2.7156,0.810206448207,4.433554073834349
"CC[C@](C)(C#N)[C@]1(O)CCC[NH+](C(C)C)CC1
",1.13458,0.7855192927500001,5.582651185217736
"CCOc1cc2c(cc1NC(=O)N[C@H](C)CCCO)O[C@H](C)C2
",2.6912,0.717808082818,3.0830752122010576
"CC(=O)Nc1cccc(C(=O)NCCc2nc3ccccc3[nH]2)c1
",2.4938,0.673563799813,1.9006301284047336
"CCn1nc(C(=O)Nc2ccn(C)n2)c(=O)c2cc(Cl)ccc21
",2.0556,0.799669752627,2.4101097248969108
"CC(=O)N1CCN(c2nc(Br)cn3ccnc23)CC1
",1.1603,0.799887581295,2.6446540717296454
"O=C1C[C@H](C(=O)N2CCc3cc(F)ccc3C2)CN1Cc1ccccn1
",2.1541,0.852599083827,2.7416008680753268
"N#Cc1ccc(-c2noc(CCc3cscn3)n2)nc1
",2.24498,0.730944517501,2.6734805933053885
"CCOc1sc2nc(C)n(CC(=O)Nc3ccc(CC)cc3)c(=O)c2c1C
",3.67464,0.683495285313,2.462495192607252
"COc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCCCC4)CC3)c(=O)c3sccc32)c1
",4.1005,0.49678656432,2.5354068274504087
"O=C(Nc1cccc2cnccc12)c1cc(F)c(Cl)cc1Cl
",4.933,0.645861920607,2.0050372529683944
"CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(Br)cc1)c1ccccc1
",3.8938,0.761864945486,2.583684966093248
"O=C(NCCn1cccc1)Nc1c(F)cc(F)cc1F
",2.7271,0.885712356155,2.335711674512316
"O=C(CCn1ccccc1=O)NNC(=O)c1ccc(Cl)nc1
",0.748,0.652723233219,2.2130288162438294
"Cc1cc(C)nc(S(=O)(=O)NC[C@H]2CCCC[NH2+]2)n1
",-0.51236,0.758166169454,4.2654765427457635
"CCc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
",3.3933,0.860824705254,1.8088550823304868
"CCOCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N(C)Cc2cc(C)[nH]n2)[C@@H]3C1=O
",0.49502,0.5657728626699999,5.26939688942557
"O=C(NC1CCCCC1)N(Cc1cccnc1)Cc1cccc(Br)c1
",4.8886,0.740841251291,2.122227000138708
"CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCCC(=O)c1ccccc1
",0.3871,0.722668674821,3.416799776655819
"O=[N+]([O-])c1cc(F)ccc1NC(=S)NCc1ccco1
",2.8135,0.509332029527,2.1609806305562724
"CC(C)c1nn(C)c2sc(C(=O)N3c4ccccc4OC[C@@H]3C)cc12
",4.1859,0.6653452112,3.18935562577732
"C[NH2+]C1CCC(NS(=O)(=O)c2ccc(Cl)cc2C)CC1
",1.4311200000000002,0.891241169434,3.107459291894933
"C[C@H]1CN(C(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]3C)cc2)C[C@@H](c2ccccc2)O1
",3.8833,0.849732337305,3.1733956129838106
"Cc1ccc(/C=C/CC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
",4.4645199999999985,0.723060673757,2.34688938159287
"CCCn1nc(C)c(C[NH+]2CCC3(CC2)OC[C@@H](C)O3)c1C
",1.22024,0.920107802727,4.890296992822
"COc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)nn1
",2.225,0.920100536785,2.4724931383584483
"CCCN1C(=O)c2ccccc2N[C@H]1c1cn(Cc2ccccc2)nc1-c1cccnc1
",4.9699,0.45554867099,2.929086253577161
"CC[NH+](CC)CCCn1cc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
",1.6739,0.657461831655,3.4171713808265
"N#Cc1c(C[NH2+]CCn2cccn2)cn2ccccc12
",0.77108,0.7048702622600002,3.557794543761712
"CCCCC(=O)Nc1ccc(NC(=O)c2cc(C)nc(N)n2)cc1
",2.74822,0.751359437825,1.9867850427959883
"COCCCNC(=O)Nc1cc(C(N)=O)ccc1N1CCCCC1
",1.9338,0.6677162008799999,2.0283714917728237
"COC(=O)c1cccc(N2CCO[C@@]3(CCc4ccccc43)C2)n1
",2.5465,0.793273623313,3.4521822425320323
"Cc1cccc(C(=O)NCC(=O)NCC[NH+]2CCC[C@H](C)C2)c1
",0.15582,0.717464018581,3.900017959982123
"COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](Nc2cc(C(=O)[O-])ccc2C)C1=O
",2.07294,0.7732644661120001,3.154066688456515
"CCc1cc(C(=O)NCCn2ccc(C)n2)on1
",1.17192,0.872461948601,2.5063629373041323
"Cc1cc(C)cc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1
",3.26766,0.929093747354,1.874936134240212
"CC(=O)N1CCc2c(sc(NC(=O)c3cc(C)no3)c2C#N)C1
",2.0731,0.912436326599,2.602958522973834
"Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nccs2)cc1
",3.36012,0.5806600739459999,3.5879820842631887
"COc1cccc2sc(N(C[C@H]3CCCO3)C(=O)CSc3ccc(F)cc3)nc12
",4.7483,0.482280269976,2.838165245187838
"CO[C@@H](C)[C@@H]([NH3+])Cc1cccc(Br)c1
",1.6369999999999998,0.8838001850399999,3.6891841043728046
"Cc1nn(C)c(C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)c1Br
",1.86572,0.541057602207,2.4040141057651674
"COc1ccc(Cl)cc1NC(=O)CS[C@H](C)c1cccs1
",4.843,0.7807120752269999,2.644772506214631
"CCC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[C@@H]2Cc2ccccc2)C1
",3.1626,0.880898908181,3.0544573780153605
"CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)CS2
",4.1749,0.812862254188,2.2333685438689503
"O=C1C(=O)N(CCCCCCl)c2ccc(Cl)cc21
",3.2784,0.465048545633,2.139320349068837
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Cn1nnc(-c2ccc(C)cc2)n1
",1.88662,0.640399446152,3.0304668799613497
"COC(=O)[C@H]1CN[C@]2(C1)C(=O)Nc1ccccc12
",0.6165,0.7258825917749999,4.026671003446191
"O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)[C@H]1CCCO1
",1.4728,0.925198012018,2.818329950260136
"COc1cccc(CC(=O)N[C@@H](C)c2nc(C)cs2)c1
",2.88002,0.913674978002,2.459354855321786
"CO[C@H](C)[C@H](O)Cc1cc(C)cc(C)c1
",2.24174,0.8239286340449999,2.9680937022619105
"N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1
",2.67928,0.7993640737469999,2.142701410290705
"COc1cc(OC)c(NC(=O)N(C)C[C@@H]2CCCO2)cc1F
",2.4856,0.906388353847,2.6446503877530265
"CCS[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCO1
",2.3459,0.840783737686,3.5505531004453648
"CCn1ncc(C(=O)N2C[C@H](C)[C@@H]([NH+](C)C)C2)c1C(F)(F)F
",0.5268,0.900425229215,4.337144033482948
"O=C(Nc1ccc2c(c1)COC2)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
",2.9298,0.636225945861,2.993644617172965
"Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2ccc[nH]c2=O)C3)c1
",2.81572,0.585328473612,2.798729756686061
"C[C@H]1CCC[C@@H]([NH2+][C@@H]2CCO[C@]3(CCSC3)C2)[C@@H]1C
",2.4292,0.8425028825390001,5.797795284205844
"Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC[NH+]1CCc2ccccc2C1
",-0.055560000000000005,0.5330105335649999,4.045691389371835
"CCc1ccc(C[C@@H](O)[C@H]2CSCCS2)s1
",3.0625,0.900377704561,3.999304995261176
"COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(CC(=O)[O-])ccc1OC
",1.75882,0.767130480361,2.508816302650473
"Cc1cc(C)cc(CCl)c1
",3.04224,0.539699032302,1.845669366675516
"O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1cc(=O)n2c(nc3ccccc32)s1
",1.5623,0.55995748266,3.4855349011520738
"C[C@@H]1CCC[C@@H](NC(=O)CSc2ccc(N)cc2F)[C@@H]1C
",3.4409,0.64757735461,3.187879735745688
"C[C@@H]1Cc2ccccc2N(C(=O)[C@@H]2C=C[C@@H]([NH3+])C2)C1
",1.3984,0.7675288258509999,4.209873034081184
"O=C([O-])[C@H]1CC2(CCN(C(=O)c3cccc(O)c3)CC2)CN1C(=O)C1CC1
",0.3754,0.8458226707800001,3.7262207190613537
"O=C([O-])CCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
",1.4508,0.561475746256,2.7648840416065066
"CC(C)N1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1=O
",3.4125,0.7897064388259999,2.515381646286737
"C[C@H](CNC(=O)N1CCC[C@H](c2nncn2C)C1)N1CCOCC1
",0.4248,0.881018976899,3.323189323902862
"C[C@H]1[NH+]=c2ccc(OC(F)(F)F)cc2=C1CCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O
",-1.112,0.636156586678,4.115349760947097
"COc1ccc(Nc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1
",4.7461,0.525966302445,2.6352878114451084
"Cc1ccc(-n2nnnc2SCC(=O)N(C2CCCC2)C2CC2)c(C)c1
",3.30484,0.716393827613,2.4194762670104377
"O=C(C[C@H]1COCC[NH2+]1)N(Cc1cccnc1)Cc1cccnc1
",0.3577,0.849936969668,3.6544578684088354
"Cc1nc(CCC(=O)N2CCC[NH+](CCCc3ccccc3)CC2)n[nH]1
",0.79572,0.783644007105,3.8401246656461776
"C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1Br
",5.2218,0.7197166520899999,2.210806503673433
"CCc1ccc([C@H](CO)NC(=O)c2cnc3[nH]nc(C)c3c2)cc1
",2.29212,0.6725826797600001,2.848170490293992
"CC[C@H](NC(=O)C1C(C)(C)C1(C)C)c1nc(C)cs1
",3.70102,0.8880168244600001,3.1482622185255082
"CN(Cc1nc2ccccc2s1)C(=O)c1nc(C2CC2)n2ccccc12
",4.0936,0.5287319687659999,2.5029661048482765
"O=C([O-])c1ccc(C#CC#CC2CC([O-])C2)cc1
",-0.4561,0.646033229804,3.8328268106072994
"N#Cc1ccc(/C=C/CNc2ccc(-n3ccnc3)c(F)c2)cc1
",4.008380000000002,0.745701212841,2.4823303864076003
"N#Cc1cccc(NC(=O)C[NH+]2CCc3[nH]c4ccccc4c(=O)c3C2)c1
",0.97948,0.660457254349,3.7064751866035337
"Cc1ccc(S(=O)(=O)NCCN(C)C(=O)[C@@H](C)n2cncn2)cc1
",0.5844199999999999,0.802024052182,2.8200407700142733
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1
",2.2187,0.83772639517,3.9946020937417184
"Cc1nn(C)c(C)c1[C@H](C)Nc1ccc2nnc(-c3ccccc3)n2n1
",3.31474,0.6021228222789999,2.9236356788861397
"C[C@@H](CNC(=O)[C@H]1CC=CCC1)Oc1ccc(F)cc1
",3.0655,0.830082576574,2.92384239099518
"Cc1ncsc1CN(C)[C@H](C[NH3+])CC(=O)N(C)C
",-0.02788,0.813370834219,3.886910804603581
"Cc1ccccc1C[C@@H](CC(F)(F)F)C(=O)[O-]
",1.85602,0.8171326987540001,3.1668373450676075
"CSc1nc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)ccc3n2n1
",1.879,0.512024893375,2.7265812677888657
"COc1ccc([C@H]([NH2+]Cc2ccc3c(c2)OCCCO3)C(C)C)cc1
",3.3172,0.8601921495970001,3.375465845557539
"CC1(C)[C@@H](NC(=O)CSCc2coc(-c3ccccc3)n2)[C@H]2CCO[C@@H]21
",3.5045,0.82165613756,3.710939631302377
"CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)Oc3ccc(Cl)cc32)cc1
",3.7261,0.877040942306,2.517531052865749
"COc1ccc(OC)c([N+](=O)[O-])c1C=O
",1.4245,0.431618394474,2.274742349573147
"Nc1nnc(SCCC(=O)Nc2ccc3c(c2)OCO3)s1
",1.9699,0.815471281753,2.2983856128659657
"CCN(Cc1cccs1)C(=O)NCC(C)(C)[NH+](C)C
",1.2027,0.819018242792,3.3823874050629783
"O=C(Cc1ccncc1)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1
",3.4812,0.825705405495,3.4389022844602657
"CNC(=S)N1/C(=N/c2ccc(C)cc2C)SC[C@H]1C
",3.23254,0.791942407762,3.399680712668728
"CC[C@@H](C)n1ncc(C(=O)Nc2cccc(N3CCNC3=O)c2)c1C1CC1
",3.5134,0.801133982973,3.053541583364668
"COc1ccccc1[C@H](N[C@H](C)c1scnc1C)c1ccccc1
",4.90032,0.6640440538,2.9775331366118927
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)C(=O)CCC2
",2.4646,0.8790066857619999,2.3131950211845886
"Cc1ccc(CSc2nc(N)cc(N3CC[C@H]([NH+](C)C)[C@@H](O)C3)n2)cc1
",0.74362,0.538259757031,3.9473080233958378
"COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1c1cccs1
",4.1631,0.497458032855,3.1998350384788523
"CC(C)(C)N1C[C@H]([NH2+][C@H](CC2CCCCC2)c2ncccn2)CC1=O
",2.4509,0.891098454305,4.228340687456956
"O[C@H](CNCc1cc(Br)cs1)c1ccco1
",2.9268,0.884548002653,2.9692806432576564
"CCOc1cccc(C(C)(C)[C@H]2CC[C@@H](C)C[C@@H]2O)c1
",4.16,0.859797716711,3.3023929861812045
"CN(CCS(C)(=O)=O)S(=O)(=O)C[C@H]1CCCC[NH2+]1
",-1.5915,0.678764214838,4.417325227680505
"C[C@@H]([NH3+])c1cn(C)nc1C(F)(F)F
",0.7418,0.715706433107,4.0224798838652465
"Cc1nc(Nc2ccc(OC(C)C)cc2)cc(-c2ccccc2)n1
",4.9828199999999985,0.6897691552590001,1.9351712655284812
"N#Cc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
",4.53808,0.6844533417280001,2.431208075742248
"Cc1cccc(CN2CCN(S(=O)(=O)CC3CCC3)CC2)c1
",2.2425200000000003,0.836635055765,2.071123605325715
"O=S1(=O)C=C[C@H](Nc2ccc(F)cc2)C1
",1.5483,0.8410927043699999,2.8806427831298684
"Cn1ncnc1CCNC(=O)C1(NC(=O)OC(C)(C)C)CCCC1
",1.3113,0.853533268849,2.6923146221718373
"COc1c([C@H]2CCC[NH+]2Cc2nnc(-c3ccco3)o2)c(C)nn1C
",1.3001200000000002,0.759598547481,4.540409511942329
"Cc1nn2c(nc(NCCCN3CCCC3=O)c3ccccc32)c1Cl
",3.26872,0.699938593958,2.491557005407412
"COc1cc(-c2nnc(NC(=O)/C=C/c3ccccc3)o2)cc(OC)c1OC
",3.4143,0.613891101253,2.2440596600472773
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)cc1Cl
",2.8465,0.561714382371,2.898127798399205
"COC(=O)C(C)(C)[C@H]1CCC[NH+](Cc2csc(Br)c2)C1
",2.5047,0.8348123706180001,4.769354455772509
"O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)c1cc2ccoc2cn1
",3.6244,0.468662662325,2.6762621591371403
"CCc1cc(NC(=O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)n(C)n1
",1.9841,0.678940741049,2.9302670894375424
"CC(C)CC1([C@@H](O)[C@H](C[NH3+])c2cccc(Cl)c2)CCCC1
",3.6329,0.8063125542139999,3.976452890892816
"Cc1nn(C)c(C)c1CCCNC(=O)N[C@@H]1c2ccccc2C[C@H]1C
",3.20224,0.809013501454,3.1816846218324395
"CC[C@@H](CCO)CNC(=O)c1cc([O-])[nH]c(=O)c1
",-0.4131,0.664328897789,3.459242201777835
"CCOc1ccccc1-c1cccc(C(=O)Nc2nc(C(C)=O)cs2)c1
",4.6637,0.615606813229,2.0104328158669857
"Cc1c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nnn1-c1ccc(F)cc1
",2.10292,0.759578009331,2.9956516425682254
"Cc1nc2ncnn2c(N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)c1C
",3.33664,0.775367313951,3.48657594597644
"COC(=O)C[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccccc1Cl
",1.5261,0.783666505978,2.62804379070994
"Cc1csc([C@H](C)NC(=O)N[C@H](C)c2ncc(C)s2)n1
",3.3378400000000004,0.893226619623,3.393960609618663
"Cc1cnc(CNC(=O)c2cccc(-c3ccoc3)c2)s1
",3.64152,0.778756867875,2.367164679700771
"COc1cc(C)cc(CNC(=O)N2CCC(n3cccn3)CC2)c1
",2.74682,0.933700237912,2.3259237738896843
"CN(C[C@@H](Nc1ccc([N+](=O)[O-])cc1F)c1ccccc1)C1CC[NH+](C)CC1
",2.496,0.565453971278,3.7358796516092863
"COc1ccc([C@@H]2C[C@H](c3ccc(C(C)C)cc3)Nc3ncnn32)cc1OC
",4.565,0.6738377009890001,3.3865785127360413
"N#C[C@]1([C@@]2(O)CC[NH2+]C2)CCCc2ccccc21
",0.48248,0.7689325676250001,4.5850572816392585
"CCN(CC)C(=O)CCC(=O)Nc1ccc(N2CCOCC2)cc1C
",2.41872,0.822807674039,2.0862068405722467
"C[C@@H](C1CC1)[NH+](Cc1ccc(C(=O)N(C)C)[nH]1)C1CC1
",1.0623,0.8121542352760001,4.632142660900714
"CN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1nc2ccccc2s1
",3.7393,0.641258401707,2.400755400394836
"CC[C@@H]([NH3+])[C@@H](c1ccccn1)N(CC)Cc1ccccn1
",2.0603,0.850720535054,3.646549973120933
"C[C@@H]1CCC[C@@]([NH3+])(Cc2nc(C(C)(C)C)cs2)C1
",3.1739,0.8656385947319999,4.2418147143164715
"CC[C@]1(C(C)C)NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O
",2.9361,0.7281147594740001,3.3635160068344767
"Cc1cc(NC(=O)CCc2cnn(C)c2C)ncc1Br
",2.76574,0.92800685849,2.444175655531298
"O=S(=O)(c1cccc(-n2cnnn2)c1)N(Cc1ccc(Cl)cc1)C1CC1
",2.669,0.6444724416759999,2.325576890711062
"Cc1ccccc1OCCC(=O)N[C@@](C)(C(=O)[O-])C1CC1
",0.79872,0.818463150801,3.0115215901369528
"O=C(/C=C/c1cccs1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
",3.278,0.65458359024,3.2263917893336544
"COCC[NH+]1CCC[C@@H](NC2CCOCC2)C1
",-0.5513,0.707502708739,4.621764011452396
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
",5.11554,0.405156499569,2.2121017423959355
"Cc1noc(C(C)C)c1C(=O)NCc1cccnc1
",2.43142,0.915095642898,2.2100779711007146
"Cn1cc(C[C@@H]2CC[NH+](Cc3c[nH]nc3-c3ccc4c(c3)OCCO4)C2)cn1
",1.2289,0.7069871698960001,4.513798234700824
"COCCCn1cnnc1SCc1nc2ccccc2[nH]1
",2.4832,0.53577221697,2.382869923161696
"NS(=O)(=O)CCCNC(=O)[C@@H]1CC=CCC1
",0.1375,0.547742171612,2.9211246231907677
"O=C(NCc1nnc2n1CCN(C(=O)c1csc3c1CCCC3)CC2)c1c(F)cccc1F
",3.1251,0.625867998381,2.718761855114717
"Cc1csc(CN2CCCC[C@H]2/C(N)=N/O)n1
",1.55242,0.374733649646,3.0990533066060686
"Cc1cn2c(=O)c(C(=O)NC3C[C@H](C)O[C@H](C)C3)cnc2s1
",1.75022,0.921317591916,3.665205665481969
"COc1ccccc1[C@H](C)NC(=O)CN1CCc2c(F)ccc(F)c2C1
",3.2089,0.876827390687,2.6961797679699533
"COc1ccc(N(C)C(=O)CCCO)cc1
",1.4305,0.829563416569,1.8726177061175624
"COc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c([N+](=O)[O-])c1
",3.2042,0.601325306255,1.8197064125405849
"N#Cc1ccc(OCC[NH+]2CCc3ccccc3C2)cc1
",1.57828,0.930702576149,3.6406536392423474
"CSc1ccc(-c2noc(Cn3cnc4c(sc5cccc(Cl)c54)c3=O)n2)cc1
",5.0848,0.347892176665,2.605613822620126
"C[C@@H](CC(=O)Nc1ccc(F)cc1)[NH2+][C@@H]1CCc2n[nH]cc2C1
",1.3868,0.7876551261579999,4.243669202585674
"CC(C)[C@@H](C#N)N1CCN(C(=O)[C@H](C)CCc2ccccc2F)CC1
",3.08678,0.786134646637,3.1844157828453397
"CN1C(=O)N=C(N)[C@H]1Cc1ccccc1
",1.0203,0.790576574399,3.0393394864265715
"CC(C)[C@@H]([NH2+]Cc1cc2cc(F)ccc2o1)C(=O)N1CCOCC1
",1.5187,0.909752072702,3.6694428884840384
"COc1ccc([C@H](CNC(=O)C(=O)Nc2c(C)cc(C)cc2C)N2CC[NH+](C)CC2)cc1
",1.24676,0.599509121487,3.529820042355918
"OCc1cccc2c1C(c1ccccc1)(c1ccccc1)OC2
",4.001,0.7641669777529999,2.4529621711638807
"CC(C)C[C@H]1CC[NH+](CC(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)C1
",-0.8673,0.6504316064,4.220389146594462
"O=C(NCCNS(=O)(=O)c1cccc2nonc12)C1=CC2=CC=N[C@@H]2C=C1
",0.4929,0.7112863736049999,3.738317790153829
"Nc1ccc(OCCOc2ccc(I)cc2)cc1
",3.3312,0.499210120958,1.7665660177078912
"C[C@@H]1NC(=O)C(C)(C)N(Cc2cc(F)cc(Br)c2)C1=O
",2.2137,0.897700178593,3.0997001435241494
"Cc1noc([C@H](C)OC(=O)COc2cccc([N+](=O)[O-])c2)n1
",1.96942,0.4537217150240001,2.786941182204476
"Cc1nc(-c2cccc(C[NH2+][C@H](C)CC(N)=O)c2)n[nH]1
",0.10742,0.7149224007100001,3.7550408443327736
"Cc1cc(C(=O)NCC[NH+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)nc(C)n1
",2.04204,0.6874209388689999,3.921311950413692
"Cn1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cn1
",2.2487,0.943953621568,2.0419391111483502
"CNC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)cc1
",2.4566,0.765532743613,2.1252894241528573
"CSc1ccc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)cn1
",2.7004200000000003,0.634683327846,3.2045013332613417
"COc1cc(Cl)ccc1/C([O-])=N/S(=O)(=O)c1ccc(C)cc1C
",2.46124,0.624735761993,2.649736050889466
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1COc2ccccc2O1
",1.8676,0.542786654409,2.8456075151065665
"CCc1ccc(C[NH+]2CCC(OC[C@@H]3CCCCO3)CC2)o1
",1.975,0.8774376447050001,4.184396368934518
"CC1(C)C=CC(C(=O)c2ccccc2)=CC1
",3.7818,0.6613038694860001,2.554813090732948
"CCC[NH2+][C@H](c1ccc(F)c(C)c1)[C@@H]1C[NH+](C)CCN1C
",-0.02268,0.80662012838,5.354898303384943
"O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NC[C@H]1CCCO1
",4.4187,0.610437544337,2.7820952309666382
"COc1ccc(CNC(=O)c2snc(-c3ccccn3)c2NC(=O)C2CC2)cc1
",3.4922,0.610289175931,2.3459099632265095
"CN1C/C(=C/c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
",3.9463,0.752963029709,2.4652604057999743
"Cc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1
",4.06766,0.7470808766949999,2.0628272930830143
"O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])c1cccc(F)c1
",1.2543,0.8560257114380001,3.0359163788494303
"CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ncccn2)CC1
",3.81586,0.370173872386,2.711255870599377
"Cc1csc(CCCNc2ncccc2F)n1
",3.03032,0.820830705273,2.320982437413555
"CC(=O)Nc1cccc(NC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)c1
",3.9038,0.8283382289040001,2.4863554294058883
"CC(C)NC(=O)Nc1ccccc1OCC(N)=S
",1.8814,0.7164257568100001,2.019381517043719
"C[C@H]1CCc2c(sc(NC(=O)c3cccc(CC#N)c3)c2C#N)C1
",4.06296,0.884769928696,2.8356193590722736
"C#CC1(OC[C@H](O)CN2CC[NH+](C)CC2)CCCCC1
",-0.4697,0.695183529318,4.571726558618488
"O=C(N[C@H]1CCN(c2ncccc2F)C1)c1cccc(-n2cccn2)c1
",2.4151,0.784169057263,2.7363839773870677
"Cc1cc(F)cc([C@@H](C)[C@H](C)Cl)c1
",3.86492,0.6159340147810001,3.0777180483989466
"COc1cccc(CC(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)c1
",3.8447,0.583035693492,2.12389578340132
"CC(=O)N[C@@H](CC(=O)N1CCc2sccc2[C@@H]1C)c1ccc(C)cc1
",3.76972,0.87965361311,3.0397041822719983
"CC(=O)N(C)Cc1cccc(NC(=O)CC2CCC2)c1
",2.7936,0.891704155257,1.9390327184683611
"C[C@@H](C(=O)NC(=O)NCc1ccccc1)N1C[C@@H](C)S[C@H](C)C1
",2.2267,0.88797061437,3.2202230782740897
"Cc1nc(CN2CCN(C(=O)c3c[nH]c4cccc(F)c34)CC2)oc1C
",2.86984,0.7777024595409999,2.4831816724158444
"CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CC1=C(c2cccs2)CCC1=O
",0.6022,0.8182008659119999,4.10339341304123
"CC(C)C(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
",3.792,0.8023309697930001,2.533514330608824
"COc1ccc(C[C@H](C)CN(C)C(=O)NCC(C)C)cc1
",3.1712,0.8264681248970001,2.540273816857601
"C[NH2+][C@H]1CC[C@H](Oc2ccccc2F)C1
",1.3188,0.8085756521690001,3.914796537682305
"CCCC(=O)NCC1CC[NH+](CCC(C)C)CC1
",1.2437,0.713393826551,3.73400127214576
"CCO[C@H]1CCC[NH+](CCn2cnc3ccccc3c2=O)C1
",0.4803,0.8917585690150001,4.113027546413981
"Cc1ccc(Cc2nnc(NC(=O)c3cccc(Cl)c3)o2)cc1
",3.87452,0.763895406513,1.975960751994812
"C[C@@]1(c2ccccc2F)NC(=O)N(Cc2cn3ccccc3n2)C1=O
",2.4406,0.745891251922,2.8597657913863586
"CN(Cc1ccccc1C(F)(F)F)Cn1ncn(C2CC2)c1=S
",3.85729,0.7474442418739999,2.6993397729738327
"O=C(NCc1ccc2c(c1)CCC2)N1CCC2(CC1)OCCO2
",2.2238,0.912462119899,2.8514756493230564
"CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O
",1.1168,0.8185099283920001,2.261668395264415
"CCN(CC)C(=O)c1cccc(NC(=O)CSc2ccc(F)c(F)c2)c1
",4.1776,0.7069069119750001,2.02621025869443
"COc1cc(NS(=O)(=O)c2cc(Cl)ccc2C)ccc1NC(C)=O
",3.41622,0.829233552474,1.9147102004397207
"CCOc1ccc([C@H]2Nc3c(O)cccc3[C@H]3C=CC[C@@H]32)cc1
",4.6174,0.6136915417750001,3.2815787506334475
"C[NH2+][C@H](C)c1ccccc1SCC[NH+](C)C
",0.1774,0.697347032568,4.838684763050908
"O=C(C(=C1NCCN1)n1ccnc1)c1ccc(Cl)cc1
",1.7383,0.672194970014,3.0209014717840104
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3=c4ccccc4=[NH+]C3)CC2)cc1C
",-0.51876,0.727542692448,3.0740005485752957
"C[C@@](NC(=O)c1cc(Br)c[nH]1)(C(=O)[O-])C(F)(F)F
",0.5779,0.8673346247660001,3.861943580523313
"COc1c2c(cc3c1[C@H](n1ccc4cc(Br)ccc41)N(C)CC3)OCO2
",4.1759,0.604976693501,3.3041534834599418
"Cc1cnccc1CCNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1
",2.70622,0.8285233391150001,2.1539214702903564
"C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+](C)Cc1ccccc1
",1.5651,0.835259477933,3.4120749190755024
"C=CC[NH2+]CC(=O)N(C)C[C@@H]1CCCO1
",-0.6268,0.491668851319,4.192213112800198
"NC(=O)c1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
",2.3456,0.501116911593,1.9301154941276801
"Fc1ccc([C@@H]2CN(C3CCSCC3)CCO2)cc1Cl
",3.748,0.800599912538,3.063195258883741
"CC(C)(C)c1cc(C(=O)Nc2cccc(-n3cnnc3)c2)[nH]n1
",2.5402,0.7764156659579999,2.642244388358449
"COc1ccccc1NC(=O)Nc1nnc(N2[C@@H](C)CCC[C@H]2C)s1
",3.958,0.832066339319,3.128632345095092
"C[C@@H](C[NH+]1CCCCC1)Nc1nc2ccc(N)cc2[nH]1
",1.0143,0.6378191207630001,4.289802155435465
"Cn1ccnc1C(=O)N1CCC[C@H](Cn2cc(C[NH3+])nn2)C1
",-0.6941,0.843452129139,3.6656198346995215
"C[C@@H](CC[NH+](C)C)NC(=O)Cn1cccc1C(=O)[O-]
",-2.1091,0.629996530227,4.3030732814122015
"COCC[NH2+][C@H](C)[C@H](C)[C@H]1CCc2cccnc21
",1.3458,0.781368281794,4.522326545206196
"O=C([O-])[C@H]1CC(=O)N(CC2CCCC2)C1
",-0.225,0.668025602611,3.2086054204925065
"CCOC[C@H]1CCN(C(=O)NCc2ccc(N(C)C)cc2C)C1
",2.62902,0.873693822502,2.7416844304316546
"Cc1cc(C)n(-c2ccccc2C[NH+]2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])n1
",-0.70736,0.763398590703,4.9716991782248465
"Cc1ccc(OC(F)F)c(C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)c1
",1.55542,0.800329686003,3.414796639112517
"C[C@@H](c1ccco1)[NH+](CC(=O)Nc1nc(-c2ccco2)cs1)C1CC1
",2.7431,0.677577188761,4.144113358096174
"CC(C)[C@@H](NC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1nc2ccccc2[nH]1
",3.7469,0.656150680928,2.6702889080172554
"Cc1c(O)c(=O)ccn1CCO
",-0.14538,0.667574629321,2.5486011767924523
"CSC1(C[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2C)CCOCC1
",2.43982,0.643960160481,4.149566150678625
"CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1
",2.6431,0.822235981162,2.628028474719424
"Cc1ccc(S(=O)(=O)NC(=O)n2nc(C)cc2C)cc1
",1.75496,0.921206251356,2.2062311800068226
"CC(C)[C@](C)(CC(=O)NC#N)C(=O)[O-]
",-0.61402,0.5002604380919999,4.007395085182926
"CCc1ccc(C(=O)NNS(=O)(=O)c2cc([N+](=O)[O-])ccc2CC)cc1
",2.3429,0.567624275035,2.1781358816630103
"CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1nc(C)cs1)C2
",2.12962,0.768173645762,3.230290038658945
"O=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1ccccc1F
",2.1881,0.755558903008,2.3073205497547207
"CCOc1c(CN2CCO[C@H](c3nccs3)C2)c(C)nn1CC(C)C
",3.27622,0.74194584906,3.371597644040748
"COC(=O)c1ccc([C@H](OC(=O)[C@H]2CCO[C@H]2C)C(F)(F)F)cc1
",3.0448,0.775531901743,3.553155395532878
"CCOC(=O)[C@H](c1cc(C)cc(F)c1)C(C)C
",3.4368199999999995,0.7353670639650001,2.6666958066060698
"O=C(NNC(=O)c1cc(Cl)c[nH]1)c1cccc(Br)c1
",2.5054,0.7327869079260001,2.1726149812603666
"CCC[C@H]1C[C@](O)(c2cc(OC)cc(OC)c2)CCO1
",2.8705,0.893773443008,3.2161957744538268
"Cc1cc(C)cc(N2C[C@H](C(=O)NCc3nnc(N)s3)CC2=O)c1
",1.40644,0.881348578199,2.8781882285259086
"COc1cc(CNC(=O)NCCn2c(=O)oc3ccccc32)ccn1
",1.4975,0.7140737000030001,2.284003159253567
"O=C(c1ccc2nc(-c3ccccc3)cn2c1)N1CCC[C@H]1c1nccs1
",4.4351,0.509883302729,2.88962480198815
"C[C@H]1CCC[C@H](C)C1NC(=O)Cc1c[nH]c2ccccc12
",3.6513,0.864007565416,2.9775315115824714
"COc1ccccc1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
",4.0468,0.418170207027,2.1558708530904265
"CCn1cc(NC(=O)C2CCN(Cc3cnc(C4CCCC4)s3)CC2)cn1
",3.8678,0.791035866489,2.5322815606695688
"Cc1cccc(CS(=O)(=O)N[C@@H](C)CN2CCOCC2)c1
",1.13512,0.8664820265090001,2.6148859351585703
"CSCCCNC(=O)N1C[C@@H](c2ccccc2C)OC[C@@H]1C
",3.21952,0.8333942314980001,3.237372141637306
"Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4cccc(Cl)c4)sc3c2c1
",4.98122,0.50880979742,2.4382299109599717
"CC(C)C[C@@H]1CCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)C1
",2.4712,0.869432967296,3.2699914791289246
"CCC(C)(C)[NH2+]CCN(C)Cc1cccc(C)n1
",1.57382,0.8038642659530001,3.416554515473861
"C[C@@H]1CN(CC2CC[NH+](Cc3cc(C#N)cs3)CC2)C[C@@H](C)O1
",1.52388,0.916241887474,4.617603468319941
"O=C(CSc1nnnn1C1CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
",2.3383,0.6230042004640001,2.5767310110696737
"CC1CCN(C(=O)c2ccc(NC(=O)[C@@H]3CCC(=O)O3)cc2)CC1
",2.2028,0.864710001581,2.5706182278505545
"CC(=O)Nc1cccc(NC(=O)Cn2cc(OCc3ccccc3)c(=O)cc2C)c1
",3.33282,0.6195054117100001,2.164008512376199
"O=S(=O)(c1ccccc1)n1c(Cl)cc2cc(Br)cnc21
",3.6892,0.671190311984,2.4786163448419885
"C[NH+](C)[C@H]1CC[C@H](NC(=O)/C=C/c2cnc3ccccc3n2)C1
",0.8248,0.835400935042,4.00403423755071
"COc1ccc2[nH+]c(C)cc(N3CCNC(=O)C3)c2c1
",0.90712,0.897061167896,3.382562758954192
"Cc1ccc(=O)n(CC(=O)NCCCc2c(C)noc2C)n1
",0.90556,0.813087877967,2.320558918346908
"CN1C(=O)[C@@](CC(=O)NC2CC2)(Cc2ccccc2)c2ccccc21
",2.8122,0.908012553446,2.725222129414526
"COc1ccc(NC(=O)Cn2ncc3cccc(N)c32)cc1
",2.2658,0.7250284591859999,2.053567313230713
"O=C(c1cc(Br)c[nH]1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1
",3.9978,0.632405934768,2.3407289204179023
"CC(C)Oc1c(F)cc(N)cc1F
",2.3342,0.721853830574,2.2340058133572427
"COC(=O)c1cccc(C(=O)Nc2cccc(OCc3cn4ccccc4n3)c2)c1
",3.9522,0.477956896495,2.132550425311136
"N#Cc1cccc(NC(=O)C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)c1
",2.93538,0.653052546802,2.8229086686442866
"O=C(c1c(O)cc(Cl)cc1Cl)N1CCOCC1
",2.1714,0.857569462545,2.1890629811858915
"CCc1sc(C(=O)Nc2ccc3oc(COC)nc3c2)cc1C
",4.15882,0.7332148175220001,2.4322450984176207
"Cc1cc(OCC(=O)N2CCN(C)CC2)cc(C)c1Cl
",2.10964,0.859712436379,2.018124466720108
"Cc1nc(C)c(S(=O)(=O)N2C[C@H]3CCc4nnc(-c5ccncc5)n4[C@H]3C2)s1
",2.2214400000000003,0.6515737407,3.7212487050437333
"Cc1ccc(-n2cnnn2)cc1NC(=O)c1cnn(Cc2ccccc2)c1
",2.46782,0.590659885877,2.221673770990895
"CS[C@H]1CCC[C@H]1NC(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O
",2.053,0.704583041719,3.450158578434936
"FC(F)(F)c1cccc([C@@H]([NH2+][C@H]2CCc3ccccc32)c2cccnc2)c1
",4.4407,0.692676618924,3.7125181133433536
"O=C1N[C@]2(C(=O)Nc3c(Br)cc(F)cc32)N2CCOC[C@@H]12
",0.5237,0.725567315817,4.4398830310024815
"Cc1cc(C)c(N2C(=O)N=C(O)[C@H](/C=[NH+]/[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)C2=O)c(C)c1
",3.01736,0.743479862401,5.504106374336655
"CC[C@H]1C[NH2+]C2(CCCC2)CN1[C@@H]1CCCCC1(C)C
",2.9256,0.8164438117489999,5.129491210902393
"Cc1c(/C=N/N=C2\CC[C@@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cnn1C
",4.76532,0.567020286571,4.095785390916974
"C[C@]1(C(=O)N2CCC(c3n[nH]cc3Cc3ccccc3)CC2)CCC[NH2+]C1
",2.07,0.8726071480750001,3.9670247484341092
"COS(=O)(=O)[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
",1.3564,0.697630902483,4.878762283196638
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)C1
",1.7087,0.6909267917399999,3.7123959486334783
"CN(CCC#N)C(=O)c1cnn(Cc2ccccc2)c1
",1.91708,0.836839705308,2.149757090937996
"CCC[NH2+]C/C(C)=C/c1ccc(OC)c(Cl)c1
",2.7253,0.772696139303,3.314498987732536
"CC(C)CN1CC2(CCN(C(=O)C[C@H](C)n3cc[nH+]c3)CC2)CC1=O
",1.7504,0.820765218167,4.606916938454921
"Cc1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c(C)c1
",3.00924,0.748242772437,2.158366027925199
"CN(C)C(=O)c1ccc([C@H]2CCC[NH+](Cc3ccc4c(c3)CC(C)(C)O4)C2)nc1
",2.4594,0.866156161956,4.287523619425748
"CN(C(=O)c1cncc(-c2ccccc2)c1)c1cccc2ncccc12
",4.5734,0.524793544466,2.096508031973784
"CN(C)c1[nH+]cc(CNC(=O)N2CCc3ccccc3[C@H]2CO)n1C
",0.7065,0.872548396918,3.8781641972058902
"COc1cc(C#N)ccc1OCC[n+]1cccc2oc(=O)[nH]c21
",1.36788,0.7260469517199999,2.9396425701766304
"COC(=O)c1ccccc1N(C)C(=O)CN1CCOC(C)(C)C1
",1.5468,0.7951722291600001,2.4051837290177893
"C[C@H](C(=O)Nc1ccc(Cl)cn1)[NH+]1CCc2cncnc2C1
",0.4932,0.881445091287,4.344295643941455
"O=[N+]([O-])c1ccc(CSc2nc(-c3ccccc3)c[nH]2)cc1
",4.2772,0.415823046774,2.338250039879064
"O=C(NCCCOCC1CC1)N1C[C@H]2CC=CC[C@@H]2C1
",2.4107,0.598717248121,3.3607656494064617
"CC(C)(O)/C=C/c1cccc2c1NCC2
",2.4387,0.7732387039569999,2.956033118803917
"Cc1cc(C)c2c(n1)nn1c(C(=O)[O-])cc(-c3ccc(Cl)cc3)nc21
",2.57824,0.552637870788,2.788770576835983
"Cc1ccc(OCc2cccc(C(=O)N3CCOC(C)(C)C3)c2)cn1
",3.22002,0.8442298111300001,2.286470087747606
"COC(=O)c1cccc(N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)n1
",3.0475,0.751639216796,2.8752938909443504
"CC(C)C1=NO[C@@H](C(=O)N2CCN(c3cnn(C)c(=O)c3)CC2)C1
",0.2298,0.8103526995489999,3.2697429931642565
"CCCN(CCC)c1nc2ccccc2n(CC(=O)N2CCc3ccccc3C2)c1=O
",3.6078,0.5733055818389999,2.4466687857112994
"O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1ccon1
",3.6764,0.846472153133,2.5717304189774257
"O=C(CCC1CCCC1)N(CC1=C[C@@H]2N=CC=C2C=C1)C1CC1
",3.8234,0.711035052349,3.8027643134683937
"Cc1c(Cl)cccc1-n1c(C)cc(/C=C2\NC(=O)N=C2[O-])c1C
",2.87886,0.913303367876,3.0930101026441634
"C[C@@H]1CCCC[NH+]1C[C@@H](O)COc1ccccc1F
",1.0227,0.8475638133069999,4.310288418696569
"CS[C@@H]1CC[C@H](NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1
",2.7944,0.65986839576,3.2855522788507265
"Cc1cccc(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1
",4.18502,0.658112018158,2.4883174531888588
"COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)C(C)(C)C)ccc12
",4.2572199999999984,0.496362080865,2.352743682313065
"C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CC[C@@H]2C)CCC32SCCS2)OC1=O
",5.1971,0.478279494343,5.634717534185198
"CCN(CC)C(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C)cc1
",4.054119999999998,0.660708599099,2.0789589386152425
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](SC1CCCC1)C2
",2.5787,0.908587573115,3.823891601165885
"Clc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1Cl
",4.005,0.666931220929,2.6075145146500667
"COC(=O)c1ccccc1NC(=O)c1cn(C)c2c(F)cccc2c1=O
",2.7165,0.730396683366,2.135135258694429
"Cc1sc(C(N)=O)cc1NS(=O)(=O)c1ccccc1-c1ccccc1
",3.62322,0.69820073562,2.2225479394733454
"Cc1cc(N2CCC(c3ccc(O)cc3)CC2)n2ncnc2n1
",2.52232,0.786512712797,2.448219681125384
"Cc1ccsc1CC[NH2+]C[C@@]1(O)CCCN(CC2CCCCC2)C1=O
",2.09622,0.7301728373440001,3.863898537865232
"O=C(Cc1ccc(CO)cc1)N1CC[C@@]2(CCCN(CCO)C2=O)C1
",0.5548,0.831908360327,3.312014907809509
"C[C@@H](O)CCN(C)C(=O)Nc1nnc(C(F)(F)F)s1
",1.7915,0.8943892298459999,3.1516523221361834
"COc1cccc([C@H](C)[NH2+]CC[C@@H](C)[S@](C)=O)c1
",1.4767,0.823298436269,4.433651709117917
"O=C(C[NH+]1CCCSCC1)Nc1cccc(N2CCCC2=O)c1
",0.7737,0.8695120282790001,3.8761840608851545
"CC1=C(C(=O)N(C)C)[C@H](c2cc(C)c(C)cc2OC(F)F)NC(=S)N1
",2.7858400000000003,0.794870119992,3.177341719683413
"Cc1cccc2c(C=O)cccc12
",2.96072,0.595452423143,1.801043076412153
"CCOc1ccc(CNC(=O)Nc2cn(C)nc2CC)cc1OC
",2.7115,0.8133085793770001,2.2760559957236577
"[NH3+]C[C@@H]1CC[C@H](c2nc(CCC(F)(F)F)no2)O1
",1.0265,0.8948299857269999,4.322351009449909
"C/C=C(\C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
",3.3182,0.671952468372,2.423892298887941
"Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1
",4.96422,0.64999519991,2.0474184125405834
"O=C1NC(=O)c2ccccc2/C1=C/Nc1ccc(C(=O)N2CCCCCC2)cc1
",3.4258,0.609971655557,2.1899275588838627
"Cc1ccc(C(=O)Oc2ccccc2P(=O)([O-])[O-])cc1
",0.75322,0.480521352982,2.527821529657171
"CC(C)n1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)C[C@H]2C)n1
",1.7835,0.927808372413,4.093457697207768
"Cc1ccc(NC(=O)CNc2cccc(C(=O)NC3CCCCC3)c2)cc1
",4.10812,0.6942610916390001,1.8317301038498552
"O=C(NC[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(F)c1)Nc1ccccc1
",3.3317,0.7597379188560001,2.597593500197405
"Nc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
",3.7617,0.24111297941,2.229205098417621
"Cn1ncc2c(=O)n(CC(=O)c3ccc4c(c3)OCCO4)cnc21
",0.7841,0.672014252869,2.3696956802441993
"COc1ccc(-c2nc(CC(=O)NCCc3ccccc3F)cs2)cc1
",3.8592,0.6651836259089999,1.9714824125405848
"Cc1ccc(N2C(=O)C[C@H](N3CCN(c4nc5ccccc5s4)CC3)C2=O)c(C)c1
",3.36724,0.596768771681,2.7829230786128267
"C[C@@H]([NH3+])[C@H]([NH+](C)CC(C)(C)O)C(C)(C)C
",-0.6829,0.60023204897,5.633277722181095
"Cc1cc(C[C@@H](C)[NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)n[nH]1
",2.25132,0.6815191795469999,4.169290901782
"CCc1nn(C)cc1C(=O)N1CCc2sc(Br)cc2C1
",3.005,0.822947673775,2.8393704657211085
"CC(=O)OC1CC[NH+](Cc2cnc3ccsc3c2)CC1
",1.4067,0.8787005992910001,3.8086354240386515
"Cc1nn(C)c(C)c1[C@H](C)C(=O)N1[C@@H](C)C[C@H]2CCCC[C@@H]21
",3.32004,0.825336394983,3.7895425939597054
"CCCS(=O)(=O)N1CC(=O)N(c2ccc(CC)cc2)[C@@](C)(C(=O)NC2CCCCC2)C1
",2.845,0.688512812223,3.0679049856129907
"O=C(Cc1ccncc1)NNC(=O)c1occc1Br
",1.4408,0.845501959649,2.3804643281399027
"CCOc1cccc(NC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c1
",3.8147,0.844454710795,2.7870646493531286
"COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(c1c[nH]c2ccccc12)C(F)(F)F
",3.5371,0.62062754578,2.9741428001328902
"CN1C(=O)/C(=C/c2ccc(C(=O)NCCCN3CCOCC3)cc2)SC1=S
",1.9697,0.446026267658,2.2777749128869713
"Cc1c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)oc2ccc(Br)cc12
",4.3454,0.64198596315,2.7214921156841747
"CCC(CC)(CO)CNC(=O)c1ccc2c(c1)COCO2
",2.0816,0.846010975907,2.6320206738871885
"C[C@@H]1CC[C@@](C[NH3+])([C@]2(O)CCc3cc(Br)ccc3C2)C1
",2.7172,0.8511116510340001,4.419759574592792
"COc1ccc(Cl)cc1CNC(=O)c1nc2ccccc2c(=O)[nH]1
",2.5151,0.7609700062420001,2.1230975098723714
"CC/[NH+]=C(/NCC1(c2ccc(F)cc2)CCOCC1)NC(C)C
",0.918,0.5663444348100001,3.2655961043347803
"O=C(NCc1cccc(C(=O)N2CCCC2)c1)[C@H]1C[C@@H]1c1ccco1
",2.9355,0.903420445661,2.8676726573585563
"O=c1/c(=C\c2cc(Cl)ccc2O)sc2nc3ccccc3n12
",2.8159,0.580491288898,2.312275005538405
"CSCCCn1cnc2cc(-c3ccccc3)sc2c1=O
",3.8781,0.6484207276730001,2.3110196607852576
"CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1
",4.2392,0.869171339085,1.5867657953914378
"CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC(N)=O)C1=O
",0.1777,0.701718983238,2.7510822979874856
"CN(Cc1cnn(C)c1)C(=O)c1nccnc1-c1nc2ccccc2s1
",2.759,0.553358863232,2.5336454894636606
"CCc1ccccc1CNC(=O)N[C@H](C)[C@H](CO)SC
",2.1606,0.724832479099,3.233211798429851
"Cc1ccc(Cc2nnc(NC(=O)NCCc3ccccc3)o2)c(C)c1
",3.64144,0.6924946025100001,2.17791379715597
"O=Cc1ccc(Oc2ccc(Cl)nn2)cc1
",2.7348,0.762698679305,2.1465457997630484
"Cc1nc(N2CCCCC2)ncc1-c1cc(=O)n(-c2ccc(Br)cc2)[nH]1
",3.68382,0.690835583778,2.595857181771354
"COc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(Cl)ccc3OC)c3ccccc3C(=O)N2C)cc1
",4.9064,0.57377590935,2.8905634797000843
"CC(C)(C)OC(=O)c1ccc(Br)nc1
",2.7994,0.570355188553,2.142695970307521
"Cc1cccn2c(=O)c(C(=O)N3CCN(C(=O)[C@@H]4C[C@H]4C)CC3)cnc12
",0.94332,0.816342652012,3.064097380613963
"Cc1cc(-c2ccc(N)nc2)cc([C@@H]2CCN(C(=O)CCc3nc(C)no3)C2)n1
",2.67434,0.7075095318189999,3.123654924785349
"O=C([O-])c1ccc(S(=O)(=O)Cc2ncccn2)c(F)c1
",-0.0469,0.807134011777,2.863474956230597
"CCn1nc(C(=O)[O-])c2c1CC[C@H](NCc1nn(CC)c3ccccc13)C2
",1.2832,0.7182338662190001,3.425914347442696
"O=C(CCCNC(=O)c1ccccc1)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.5661,0.731786356636,2.9067123603710474
"CN1C(=O)C[C@H](NC(=O)CCCc2ccccn2)[C@@H]1c1ccc(Cl)cc1
",3.1459,0.83643990981,3.120985530302113
"COCCNS(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(C)s1
",0.90902,0.801116664968,3.725470259968313
"Cc1ccccc1Cn1cc(C(=O)N2CCCN(Cc3cccs3)CC2)nn1
",3.04442,0.658785877446,2.2914675821861152
"O=C(CCc1ccco1)NC1CC[NH+](CC2(c3ccc(Cl)cc3)CCC2)CC1
",3.151,0.7379230617139999,3.3848690831242028
"C[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cncc(F)c1
",3.4951,0.8433324934649999,2.9122287652293477
"Cc1cc(F)cc(Nc2ccc(Cl)cn2)c1
",3.92612,0.826137051125,2.004022321502177
"CC[C@@H]1CCN(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)C1
",2.1345,0.927384167911,3.0564713839863633
"COc1ccc(CC(=O)Nc2cc(-c3ccco3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1
",4.0724,0.359088350694,2.567104560526884
"COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",2.8232,0.695138440285,2.485048532228978
"O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
",4.2999,0.661999061167,2.9612942489308534
"Cn1cc[nH+]c1C[C@H](O)C[C@H]1CCCO1
",0.3117,0.796989992412,4.680314963442591
"Cc1nc(COc2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2)cs1
",4.6219199999999985,0.64818038263,2.5680420988445576
"CCn1nc(C)c(NC(=O)NCc2ccccc2[N-]S(C)(=O)=O)c1C
",2.80634,0.816217523405,3.094414358348588
"Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
",2.6173,0.44205246398,2.6655727080531535
"Cc1c(C(=O)N2CC[C@@H](Nc3ccccc3)C2)nnn1-c1cccc2ncccc12
",3.45052,0.5577502813040001,2.7694569987624447
"CCc1nc2[nH]ncc2c(=O)[nH]1
",0.2086,0.647907559615,2.8203492537155306
"Cc1ccccc1CC(=O)Nc1nc2cc3c(cc2s1)OCCCO3
",3.94722,0.747319959019,2.222050182435863
"C[NH+]1C(C)(C)N(O)C(c2ccccc2)(c2ccccc2)C1(C)C
",2.6644,0.888906362264,3.6471109757613247
"CSc1ccc(NC(=O)C(=O)N2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)cn1
",3.29042,0.515539136742,3.0336660001974063
"O=Cc1cccn1-c1cccc(C(=O)[O-])c1
",0.6533,0.717395656673,2.7905269368867938
"C[C@@H](C(=O)N[C@@H](c1ccccc1)C(F)(F)F)c1ccsc1
",4.2714,0.860450974614,3.1134436070731875
"CCCS(=O)(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",2.4369,0.8546182216320001,3.234554472990859
"C[C@H]1C[C@@H]1CN(C)C(=O)c1ccc(Br)nc1
",2.5721,0.796920877388,3.1086659192714436
"O=C1CN(c2ccc(Cl)c(Br)c2)C(=O)CN1
",1.5653,0.863676257756,2.5352537201035763
"Clc1ccc(C[NH2+][C@@H]2CCO[C@]3(CCOC3)C2)s1
",1.803,0.926976810972,5.122485226958529
"COc1cc(NC(=S)NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O
",4.1884,0.362819355512,2.3207468413249512
"CCCN(C(=O)[C@@H]1CCOC1)C1CCC([NH3+])CC1
",0.8146,0.8211557279680001,3.6861402163682886
"Cc1ccccc1CNC(=O)N[C@H]1C[C@@H]1C
",2.20262,0.8043108667290001,2.578851331533601
"COc1ccccc1[C@@H](C)NC(=O)c1[nH]c(C)c(C(C)=O)c1C
",3.33374,0.816411769175,2.5304326701959208
"Cn1ncnc1NC(=O)NCCNC(=O)c1ccccc1Cl
",1.02,0.72525206564,2.3107714961445733
"Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2cc1C
",3.81934,0.466971047671,2.8720332832473385
"CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccs1
",2.7145,0.6638554228760001,3.7363756155820207
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2cccc3cccnc23)C1
",1.1421,0.781154987938,3.7771425011603874
"Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1
",2.8837200000000003,0.461474545892,2.596438982116986
"Cc1cc(N2CCC[C@H](OC(=O)c3ccc(F)cc3F)C2)nc(C)[nH+]1
",2.61654,0.797971647685,3.5920729884146816
"COc1ccccc1-c1ncc(CN2CC3(CC[NH2+]CC3)CCC2=O)s1
",2.2847,0.897448976677,3.8584125198971897
"CCCSc1nc2n(n1)[C@@H](c1ccccc1OCC)C1=C(CC(C)(C)CC1=O)N2
",4.837,0.655141778524,3.4552400374687275
"COc1cccc2c1cc(C(=O)NCCCN1CCOCC1)n2C
",1.639,0.824747564457,2.159053539775972
"CN(C)[C@H](CNCc1ccc(F)cc1F)c1ccccc1
",3.3573,0.860864236709,2.3752676822250627
"CC(C)Oc1nc(Nc2cccc(Cl)c2Cl)ccc1N
",4.5014,0.834236190848,2.2875278233634653
"O=C(/C=C/SCc1ccco1)Nc1cccc2cn[nH]c12
",3.5415,0.690189963994,2.818376126635643
"Cc1ccc([C@@H](O)CN2C(=O)[C@@H](C)[C@H](C)C2=O)c(C)c1
",1.97784,0.862705077162,3.3681454495668746
"CCn1c(C[NH+](C)[C@@H](C)Cc2ccc(O)cc2)nc2ccccc21
",2.4077,0.7312444255920001,3.6457742245520857
"CC(=O)c1ccc(OCC(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
",2.9209,0.262771148886,2.0237279088851228
"Nc1ccc2c(c1)CC/C2=C\c1c(F)cccc1Cl
",4.5481,0.724856307479,2.3727848409604158
"O=Cc1c(N2CCSCC2)nc2ccccn2c1=O
",1.0602,0.777506338502,2.634526426041999
"CNC(=O)c1cccc(C[S@](=O)CC(=O)NCC2CCC2)c1
",1.2112,0.801813937015,2.7824332376899736
"N#Cc1cccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)c1
",2.93538,0.8853140987129999,2.159153783010998
"CCc1nc(C)sc1C[NH+]1CCCC[C@H]1CCN1CCCC1=O
",1.96382,0.8670233031219999,4.535546125662597
"C[C@@H](N[C@H](c1cccnc1)c1ccc(F)c(F)c1)c1cnn(C)c1
",3.5335,0.7607592055269999,3.1435620073575152
"COc1cc(OC)cc([C@@H](N)C(OC)OC)c1
",1.3225,0.769497070134,2.9208679805191125
"CCc1nn2c(c1-c1cccc(OC)c1)NC(=O)[C@H]2CC(=O)Nc1ccc(OC)cc1
",3.6517,0.592336849252,3.0343163899063708
"C[C@H](CCNC(=O)CNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
",3.2077,0.603412916617,2.4915651757676347
"N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1Cl
",3.4301800000000005,0.854002407122,3.343488298438648
"O=C([O-])[C@H]1CSCN1C(=O)c1cccc2cccnc12
",0.4998,0.820131513257,3.1864067205618074
"Cn1nc(C(=O)NCc2ccc(Cl)cc2)cc1NC(=O)CCc1ccccc1
",3.5748,0.624873039403,2.0040192754318937
"COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccs3)nc12
",5.6614,0.353908062439,2.606400086356391
"C[C@@]1(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)Cc2ccccc2C(=O)O1
",2.0799,0.850017358316,3.1260377091321807
"C[C@@H]1CSc2ccccc2N(S(=O)(=O)c2cnn(C)c2)C1
",2.3572,0.8519533696160001,3.1531164436331443
"CSc1nsc(NC(=O)N2CCc3ccccc3CC2)n1
",2.8927,0.8575178518179999,2.39790995082309
"CC(C)Cc1cc(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)[nH]n1
",3.4858,0.801286670772,2.8987768423072677
"CC(C)NC(=O)C[C@H](C)NC(=O)N[C@@H](C)c1nc(C(C)(C)C)no1
",2.0305,0.738044550297,3.3027457500853736
"CCOc1cc(F)ccc1NC(=O)CCc1cnn(-c2ccccc2)c1
",3.9814,0.674527838749,2.0288368740790457
"O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc2nnnn2c1
",2.2315,0.597529389696,2.4657565402537536
"CCOc1ccccc1NC(=O)C1C2CC3CC(C2)CC1C3
",4.0961,0.874814978883,3.2868041804981667
"CCCCNC(=O)[C@H]1CSCN1C(=O)C[C@H](O)c1ccc(Cl)cc1
",2.5813,0.721877555369,3.100012176196577
"Cc1ccc(NC(=S)NCc2ccc[nH+]c2N(C)C)c(C)c1
",2.67014,0.848000531122,3.1521793470984845
"Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2Cl)CC1
",4.81642,0.71969903248,1.9937311928396984
"O=C(NCCC(=O)N(Cc1ccc(Cl)cc1)C1CC1)c1ccsc1
",3.7126,0.792834274905,2.136186197655176
"CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)cc1Br
",4.3574,0.499901705355,2.1551892389177745
"CC(=O)Nc1c(C)cc(NC(=O)Nc2cccc(C(C)=O)c2)cc1C
",4.10844,0.705017218118,1.9572378877603531
"O=C(CSc1nnc(COc2ccc(F)cc2)o1)c1ccc[nH]1
",3.0908,0.521928800374,2.392014629460631
"COc1ccc2c(c1)cc(C(=O)N[C@H](C)Cc1cnccn1)n2C
",2.3379,0.782861249439,2.807843567217068
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)CC(C)(C)c3ccc(C)cc3)C2)c1
",3.89962,0.6708750778,2.990485941158534
"CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[NH+](C[C@@H](C)c2ccccc2)C1
",2.9009,0.602196658842,4.280423467361206
"C[C@H](NC(=O)NC[C@@H](c1ccc(F)cc1)[NH+](C)C)c1nc2ccccc2[nH]1
",1.948,0.538486938773,3.701241626267676
"NC(=O)[C@H]1CN(C(=O)Nc2cccc(Oc3ccccc3)c2)CCO1
",2.1969,0.893876284817,2.5140350763267705
"COc1ccc(NC(=O)CN2CCc3nc(NC(C)=O)sc3C2)cc1OC
",2.1155,0.7879220753030001,2.2170648282347845
"COc1ccc(C(=O)N2CC[NH+](Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1OC
",1.4215,0.596269217884,3.5198901142240318
"CCCS(=O)(=O)[N-]c1cccc(NC(=O)c2ccccc2OC)c1C
",4.00092,0.7788169015080001,2.833394379989352
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NCC(C)(C)c2ccccc2)cc1
",3.58002,0.8307185429199999,2.619071138020539
"COC(C)(C)CNC(=O)[C@@H](C)c1c(C)noc1C
",1.93614,0.8767654370290001,3.2035358455201117
"CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c1C#N
",5.1604,0.612749411255,2.470144862550269
"CCCn1cc(-c2nc(-c3ccc(OC(C)C)cc3)no2)c(=O)c2cc(C)ccc21
",5.22412,0.424833809428,2.3675469739146617
"CC[C@H](CS(=O)(=O)c1ccccc1)[NH2+][C@@H]1CCc2ccc(F)cc21
",2.6289,0.869601966304,3.8218443602986913
"Cc1cnn(CCCNc2nc(C)nc3[nH]ccc23)c1
",2.2734400000000003,0.6990395377609999,2.6734823736407733
"Cc1cc(NC(=O)CCc2nc(-c3ccccc3)no2)n([C@H]2CCS(=O)(=O)C2)n1
",2.17242,0.657037206394,2.9408356476769133
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCN(c3cccc(Cl)c3)CC1)OC2=O
",3.1105,0.734497327442,3.937392194841186
"COCCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
",2.2793,0.847123409779,2.1766377746381806
"CCOc1ccc(Cl)cc1/C=N\O
",2.5468,0.461038619757,2.079893596162673
"C[C@@H](CO)NC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
",2.8584,0.621319329577,2.5743219398502863
"CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)CCc4ccccc4)nn3c(O)c2C1
",3.0259,0.656676705988,3.2238352904065484
"Cc1ccc2c(c1)CCN2C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.88062,0.859430999524,3.664204436990735
"C[C@@H](C(=O)Nc1cc(C2CCOCC2)[nH]n1)[NH+]1CCc2ccccc2C1
",1.2719,0.7824865453409999,4.219887056727323
"CCCNC(=O)CCC(=O)NCC1(C)Cc2ccccc2C1
",2.2141,0.813352221223,2.3716700073108274
"COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2CCSC
",3.4689,0.5203637851690001,2.5729572001058933
"Cc1ccccc1N1C(=O)S[C@@H](Nc2cccc3ccccc23)C1=O
",4.78622,0.706929532589,2.680500460942154
"COC(=O)Nc1nc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1
",1.4415,0.8719140298829999,2.312307036241208
"C[C@H]1CCN(C(=O)NCc2ccc(F)cc2)C[C@@H]1O
",1.7380000000000002,0.862882813705,2.7415175603642243
"COC(=O)Cn1cnc(-c2ccccn2)n1
",0.5131,0.7159972249959999,2.3260130238433145
"Cc1ccc([C@H]2CC(=O)NC(=O)[C@H]2C)cc1C
",2.06964,0.755284297625,3.0710023659674466
"CC[C@@H](NC(=O)NCC(C)(C)C[C@@H](C)O)c1ccccc1O
",2.9396,0.619235188143,3.230755133604334
"C/C(=N/NC(=O)[C@@H]1C=C(c2ccc(Cl)cc2Cl)N=N1)c1ccc([N+](=O)[O-])cc1
",4.6173,0.4155214706880001,3.388599372978472
"Cc1cccnc1C(=O)N1CCCC[C@@H]1C[C@@H](C)O
",2.15562,0.910932708502,3.0426034819897687
"COc1ccccc1[C@@H](OC(=O)c1scnc1C1CC1)c1ccccn1
",4.3705,0.5807148864689999,3.1077264065368664
"O[C@@H](Cc1nccs1)c1ccc(F)cn1
",1.9533,0.871216466856,3.0585785868610222
"CC[C@@H](C)OC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(C)cc1
",1.66742,0.839194841681,2.977606289545916
"Cc1ccc2oc([C@H]3CCN(Cc4ccccc4)C3)nc2c1
",4.1257199999999985,0.699081846699,2.422669268342803
"Cc1ccc([C@H](CNC(=O)NC2CCC(O)CC2)N2CCOCC2)o1
",1.56402,0.756285235454,2.933131230172925
"Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(CCCO)C3=O
",4.09994,0.635999683185,2.8844165327417848
"CC[NH+]1CCCC[C@@H]1CNC(=O)N1CCC(Nc2cccc(C)[nH+]2)CC1
",0.8523200000000001,0.7395852484440001,4.9416023036908845
"CC[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1
",2.3431,0.870086638719,3.401409778451172
"COc1cc(OC)cc(N2C[C@H](C(=O)N(C)Cc3ccccc3)CC2=O)c1
",2.7153,0.782945493543,2.5238259963201326
"CCNC(=O)COc1ccc(NC(N)=O)cc1
",0.6921,0.71533136596,1.6895349942791815
"CSc1cccc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)c1
",4.4882,0.623556795739,2.1029110411603917
"Cc1ccc(S(=O)(=O)/N=C([O-])/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1C
",2.3565400000000003,0.597965179604,2.6334485037036224
"Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(C(=O)N(C)C)cc2)c1
",3.15624,0.789502951034,2.0218615588027724
"COC(=O)c1ccc(C(=O)Nc2cccc(C#N)c2)cn1
",1.99218,0.8729629307600001,1.9296944678897976
"Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@H]([NH2+]CCc1cccnc1)C2
",1.5476,0.62859954912,3.578421665991767
"CCc1ccccc1NC(=O)C(=O)NCc1ccccc1Cn1cccn1
",2.7487,0.658681073351,2.1394768494119862
"O=C(NC1CC1)C1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.9398,0.868270382344,3.8201691918827274
"CSc1ccc([C@H]2C[NH+]=C(N)N2C2CCCC2)cc1
",1.1031,0.82339866991,3.69688767877954
"Cc1ccc(N2CCN(CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
",1.39992,0.814073650905,3.0598229292780483
"COc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)c(OC)c1
",2.98576,0.917771771036,2.4920887418021422
"COc1ccc(CNC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1C
",3.33554,0.8483398581880001,1.955111396289228
"CCOC(=O)[C@H]1CCCN(c2ncnc(N3CCOCC3)c2N)C1
",0.6749,0.817065605928,2.8378074468157317
"O=C(Cc1ccccc1O)NCCc1cccc2cccnc12
",2.8418,0.75630232619,1.9792504503561528
"CCOc1cccc(C(=N)NC(=O)c2cc(C)oc2C)c1
",3.05051,0.662027325294,2.49293937640034
"CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@H](C)Oc1cccc(C#N)c1
",3.2161,0.817539748034,2.9664012267678093
"Cc1cncc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1
",2.96732,0.736622773331,1.9666214894636624
"COc1ccc(-c2csc(NC(=O)[C@H](C)n3c(N)nnc3SC)c2C#N)cc1
",3.39068,0.58172563187,3.0887094321500688
"Cc1ccc(CN(C)C(=O)CN(C)c2ccc(F)cc2)o1
",2.82192,0.843676535865,2.1892239917849547
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(c2ccccc2)CC1
",1.9423,0.529197380763,2.139747020215829
"CCC(C)(C)NC(=O)[C@H](C)n1ccnc1C#N
",1.62058,0.8675517110940001,3.3546927296829905
"CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1[NH2+][C@@H]1CCNC1
",1.1265,0.730948835784,5.830019449425429
"O=C(COCC(F)(F)F)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1
",4.6158,0.5886896952080001,2.3703170121182837
"O=C(N1CCC(OC[C@@H]2CCCO2)CC1)C1(c2ccccc2)CC1
",2.9048,0.826676273858,2.8042534573269595
"O=C(Nc1ccccc1O)C1CC[NH+](CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)CC1
",-0.1963,0.553258076025,3.919834795965241
"COc1ccc(Br)cc1S(=O)(=O)CC(N)=O
",0.7167,0.902907050239,2.177816607216464
"COC1CCN(CC[NH2+]Cc2cccc(-c3ccccc3)c2)CC1
",2.5278,0.791506415156,2.7958748408264213
"Cc1cc(C(=O)NCC2CCC2)c(C)n1Cc1ccco1
",3.2761400000000003,0.901231512032,2.1645017690632
"Cc1ccc2nc(CCl)n([C@H]3CCC(=O)N(C)C3)c2c1
",2.87682,0.791902018263,3.0002845256514554
"COC(=O)c1ccc(OCc2ccc(C(=O)N3CCCC3)cc2)c(OC)c1
",3.2968,0.71860395168,1.7876552325672923
"COc1cc(OC)c(NC(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)cc1Cl
",4.0076,0.595487349357,2.48807172791048
"COc1cc(Br)cc(C(=O)Cl)c1OC
",2.8453,0.7925130264390001,2.124224452636005
"COCCN(CC(=O)[O-])C(=O)c1cccc(N)c1
",-0.8927,0.693322969877,2.5547133851755888
"CCNC(=O)c1csc(N2CCC[C@@H](C)C2)n1
",2.1291,0.9006123573360001,2.6869456142983754
"COc1c(CNCc2cccnc2-n2cncn2)c(C(C)C)nn1C
",1.8176,0.710573438535,2.7968061657541075
"N#C/C(=C\c1ccccc1F)C(=O)Nc1ccccc1F
",3.5104800000000003,0.676571056868,1.9826618733656751
"O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]1c1ccccc1F
",3.5808,0.468401225905,2.7500778416389284
"Cc1[nH]c2ccccc2c1CC(=O)N(C)CCCC(=O)[O-]
",1.00732,0.873150988264,2.6579115249414524
"C[C@@H]1CCCC[C@H]1OCCNC(=O)NCc1nnc2n1CCCCC2
",2.399,0.7731442078899999,3.2330498965577146
"C[C@@H]1CN(C(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2)C[C@@H](C)O1
",-0.5211,0.7461508947229999,4.859447393055541
"CCOCCN(CC)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C
",3.6957,0.729733953928,2.44522025961132
"CC(=O)N1CCC(CCC(=O)N2CCC[C@H]2c2ccc(C(C)C)cc2)CC1
",4.5122,0.7314489907680001,2.6324909760772184
"COc1c(F)cc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1F
",3.0494,0.767553594401,2.5564883296137886
"Cc1cc(C(=O)NCCc2ccccc2F)[nH]n1
",1.82972,0.8714435133840001,2.215132168073362
"Cc1ccc(-c2c[nH]c(=S)nc2N)cc1
",2.69681,0.718826587675,2.455164986935785
"CC(C)[C@@]1([C@H]2CCc3cccnc32)CCCCC[NH2+]1
",2.6436,0.866062811601,4.364421310199297
"CNC(=O)c1ccc(C[NH2+]C2CCCCCCC2)cc1
",2.2225,0.871650128998,2.9416059810678306
"O=C(CN1CCCCCCC1=O)NNc1cccc(F)c1F
",2.2006,0.840549895614,2.2601526375837797
"Cc1cc(N2CC[NH+](C)CC2)nc(Cl)c1C#N
",0.2498,0.745733836983,3.977385076112242
"COCCn1nc(C)c(NC(=O)N(CC(C)(C)O)C(C)C)c1C
",2.15954,0.807259750573,2.7241166960507566
"COc1nc2ccccc2nc1N1CCC[C@H]1C[NH3+]
",0.8491,0.901069957914,3.3332977487096107
"COc1ccc(CN2CCS(=O)(=O)[C@H](C)[C@H]2C)c(OC)c1
",1.7112,0.8535034898989999,3.37644309052984
"Cc1cccc(CN(CC[NH+](C)C)c2cncc(C(N)=O)n2)c1
",0.03502,0.777401050342,3.3088787152815264
"Brc1nc([C@H]2CCOC2)sc1Br
",3.172,0.783063838753,3.5670405599290067
"COc1ccc(Oc2cc(CNC(=O)Nc3cnccc3C)ccn2)cc1
",3.90762,0.669718065374,2.134724778406069
"CN1CCCc2cc([C@@H](CNC(=O)NCc3ccc(Cl)cc3)[NH+](C)C)ccc21
",2.4074,0.6959154331380001,3.420974296205197
"COc1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(Cl)c4)N=C3C)o2)cc1[N+](=O)[O-]
",5.3229,0.294818683586,2.5233424303928484
"C#CCNC(=O)NC1(c2cccc(F)c2)CC1
",1.7472,0.7715470401629999,2.589997514737446
"O=C(N[C@H]1CC(=O)N(C2CC2)C1)N[C@H](CO)c1ccco1
",0.3755,0.747119100784,3.3275424111913363
"Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCc4ccccc4C3)c(C)n2n1
",3.84396,0.497624281413,2.435142251571282
"CC(C)n1c([C@H]2CCCN(C(=O)C3C[C@H](C)O[C@@H](C)C3)C2)nc2ccccc21
",4.5268,0.748151545439,3.507077561866522
"C[C@H](C1CC1)[NH+](CCn1c(=O)oc2cccnc21)C1CC1
",0.8353,0.870225351433,4.431611250826278
"CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1
",1.4517,0.852404304163,2.07837951103291
"CCc1ccc([C@@H](NC(=O)NCCC(=O)N(C)C)C(C)(C)C)o1
",2.7067,0.8411740702380001,3.07220854376709
"O=C(CNC(=O)c1ccoc1)Nc1nc2c3c(ccc2s1)CCCC3
",3.1366,0.742832359243,2.5003920159448203
"Cc1csc(SCC(=O)N2CCC[C@@H]2c2ccc(C(=O)N(C)C)s2)n1
",3.67062,0.705481172608,3.0792391422608354
"CCOc1ccccc1CCNC(=O)N(C)Cc1ccc(C#N)cc1
",3.3410800000000003,0.827019988325,2.0239158082243134
"CCOC(=O)[C@H](C)N(C)Cc1c[nH]nc1-c1c(F)cccc1F
",2.7383,0.8263440695469999,3.2700010856514328
"CC[NH+](CC)CC(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1
",-1.7205,0.621929248591,4.350508716988245
"C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)C[C@H]1O
",3.0382,0.896776824473,3.479043295461068
"C[C@H](NC(=O)[C@H]1CCO[C@H]1C)c1cccc(C#N)c1
",2.16048,0.906347289308,3.3653352014735383
"O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CCCCC1
",2.8683,0.785558282534,3.289724896557713
"COc1ccccc1OCC[NH+]1CCCC[C@@H]1C(N)=O
",-0.0033,0.792150670415,4.040376803950647
"COc1ccc(F)cc1NC(=O)N1CC[C@H](C)C[C@@H](C)C1
",3.7342,0.8767233097,2.6560359147654964
"COc1cccc(/C=C/C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
",2.9243,0.7112097499410001,2.6594146471429934
"C=C[C@@H](C)NC(=O)N1CCC(OCc2ccccc2C)CC1
",3.26012,0.8343867091060001,2.8845686117289446
"CC[C@H](Sc1nnnn1C1CCOCC1)c1ccc(Cl)cc1
",3.9214,0.747391281636,3.0032011877215004
"COC(=O)c1ccc(/[NH+]=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(F)cc2F)cc1
",2.25862,0.378505902175,3.253359588691997
"O=C(NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)NCc1cscn1
",2.26,0.7382950504620001,2.7734891859158104
"O=C(N[C@H](CO)c1ccco1)c1ccc(=O)n(Cc2ccccc2)n1
",1.348,0.714113424412,2.7071504609421555
"Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2
",4.32872,0.80405237,2.6027466805094672
"C=CCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCC3=O)nnc12
",2.834,0.669328343958,3.0960869994036933
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)c1ccccc1[N+](=O)[O-]
",3.65432,0.6359907463610001,2.3372079881239625
"Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1C
",2.83874,0.940974858825,2.3203841456683403
"COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCC[C@@H](C)C2)CC1=O
",2.96,0.833721384252,2.8332525895146023
"O=C(c1cccc([C@H]2CCC[NH2+]C2)c1)N1CCN(Cc2ccncc2)CC1
",1.4804,0.90175623134,3.3253632635266115
"CN(C(=O)C[C@@H]1C[NH2+]CCO1)C1(CC(=O)[O-])CCCCC1
",-1.36,0.717860921176,4.657627786527538
"CSc1ccccc1NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.7833,0.826021393387,3.1108723024708618
"CCOC(=O)c1ccsc1NC(=O)c1sc2ncn(C[C@H]3CCCO3)c(=O)c2c1C
",3.43592,0.56924534913,3.072603709992391
"CCCC(=O)N1CCC[C@@H](C(=O)Nc2ncccc2OC(F)F)C1
",2.6602,0.8601645732269999,2.758106942647609
"CC(C)NC(=O)NC(=O)CSc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1
",2.728,0.64241841253,3.3457413744379436
"CC[C@H](CCO)NC(=O)NCc1cccc(OC)c1
",1.6554,0.708437097442,2.4144364846906115
"[NH3+]C[C@H](CO)Cc1cc(F)cc(Br)c1
",0.9811,0.847413778476,3.5871063286762737
"O=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccc(F)c(Cl)c1
",4.06,0.486672647385,2.6228036433098154
"Cn1ccc(Nc2cc(C(F)(F)F)nc(-c3ccccn3)n2)n1
",3.0345,0.794240422447,2.5927624948673245
"CN[C@@H](c1ncc(Cl)cc1Cl)c1c(C)cc[nH+]c1N
",2.40192,0.914467573497,4.236691363556302
"C[C@H](c1ccccc1Cl)N(C)C(=O)c1ccc(Cl)nc1
",4.2216,0.763562478961,2.5021092159611467
"CC(=O)Nc1cc(S(=O)(=O)N2CC[C@@H](C)C[C@@H]2C)ccc1C
",2.76252,0.924274054499,2.87087012708543
"C=CCNC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C
",1.3104,0.781108427264,2.3408238876907337
"Cc1ccccc1[C@H](C)NC(=O)C[NH+]1CCc2sccc2[C@@H]1C
",2.43592,0.887249135302,4.227799405936812
"CNC(=O)NC(=O)[C@H](C)Sc1nnc(Nc2cccc(C)c2)s1
",2.52632,0.715404631291,2.7166358727393454
"CCCN[C@H](Cc1cc(Cl)ccc1Cl)c1[nH]cc[nH+]1
",3.419,0.825751585538,3.8901007323925936
"C[NH+](C)CCNC(=O)c1cc2c(s1)-c1ccccc1OC2
",1.1818,0.901685989471,3.2399513127398603
"COc1ccc([C@@H](C)COC(=O)c2nc(N3CCCC3)ncc2Cl)cc1
",3.6993,0.697244161797,2.738750231900692
"Cn1c(=O)n(CC(=O)Nc2ccccc2)c2ccccc21
",1.9787,0.802045817499,1.7118828512014002
"CN(Cc1cc(C#N)cs1)[C@H](CCO)c1ccccc1
",3.17528,0.8742167089380001,2.94827473675614
"CNC(=O)c1cccc(N[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c1
",3.8467,0.555422120657,2.3691863427649587
"COCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O
",1.797,0.5704020373390001,4.262544043372996
"Cc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2N)cc1
",3.46442,0.479123040658,2.8528138973514263
"C[C@@H](NC(=O)C(=O)Nc1ccc(-n2cnc3ccccc32)nc1)[C@@H]1CCCO1
",2.0427,0.6794083315710001,3.201142957180487
"CN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C1CCCCC1
",3.341,0.928476454816,2.3339720819706318
"CCOC(=O)c1c(NC(=O)Cn2ccc(=O)c3cccc(F)c32)sc2c1CCCC2
",3.8963,0.605094084786,2.5107178336431684
"C[NH2+]CCCc1n[nH]c(NC(=O)c2ccn(C3CCCC3)n2)c1C#N
",0.97108,0.659485964629,3.6845050823304883
"CCN([C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1cn(C)c(C)n1
",2.63942,0.846132425669,2.9595375102443158
"COc1cc([C@H]2CC(O)=Nc3c(C(=O)[O-])cn(-c4cccc(Cl)c4)c32)ccc1O
",3.332,0.671863330687,3.608164573637165
"O=C(CNC(=O)Nc1cccc(OC(F)F)c1)Nc1ccccc1
",3.0482,0.75033483055,1.824061310777349
"CCc1cc([C@H]([NH3+])C(=O)[O-])cc(CC)c1N
",-0.5735,0.6951492924179999,4.03927242538857
"CC1(C)CCSC[C@]1(CO)NCc1cccs1
",2.7319,0.87855318347,3.862983114298377
"O=C(CCc1nc2c(F)cccc2[nH]1)OCC(=O)N1CCCC1
",1.8002,0.8588323962600001,2.241391521225582
"COCc1cc(CN[C@H]2CC[NH+]([C@@H](C)c3ccccc3)C2)ccc1F
",2.4801,0.8069783159649999,4.064630454938436
"CCOCc1cn(CC(=O)c2ccccc2)c(C)nc1=[NH2+]
",0.27072,0.7934586338040001,2.8166696960514663
"COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O
",3.4160800000000004,0.577783328967,2.9908431866035343
"CC(C)(F)C(=O)NCCc1nnc2n1CCC2
",0.6311,0.854846525658,2.6659480875688715
"OCC[NH+](C[C@H](CS)c1ccccc1)C1CCCCC1
",1.9099,0.661769102192,4.2925879305735695
"Cc1cccc(N)c1-c1nc2ccc(F)cc2s1
",3.99302,0.646571389797,2.135378321919518
"N#Cc1ccc(C(F)(F)F)nc1N1CCOC[C@H]1C(=O)[O-]
",-0.07282000000000001,0.7820795148109999,3.5608786751571966
"Clc1cc(Br)cc(Cl)c1CBr
",4.6508,0.631836694795,2.5466395935916584
"CC(C)CCNC(=O)COc1ccc2c(c1)OCO2
",1.9564,0.8586308379790001,1.9334053537809268
"C[C@H](NC(=O)Cc1cccs1)[C@H](c1cccs1)N1CC[NH+](C)CC1
",1.4284,0.82195209294,4.180408721896173
"CNC(=O)[C@H]1CCC[NH+]1Cc1cc(Br)c(OC)s1
",0.8125,0.869779084086,5.1332427017576014
"CO[C@H]1C=C[C@@](CNC(=O)c2ccc(-n3cccn3)nn2)(OC)O1
",0.2937,0.7772685536120001,3.8978167486520254
"COc1cc(C)sc1C(=O)Nc1cccc(Oc2cnccn2)c1
",3.89972,0.736690335765,2.3345705966321604
"Cc1ccc(CCCCC(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
",4.43724,0.6780048909199999,1.8933959687872142
"CC(C)C[C@@H]([NH3+])c1nc(-c2cncc(Br)c2)no1
",2.2232,0.941035179924,3.6270314199881963
"COc1ccc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)cc1
",2.7053,0.808564063583,1.972649817728966
"Cc1c(COC(C)C)cccc1NC(=O)C1C[C@H](C)O[C@@H](C)C1
",4.062119999999998,0.857311794375,3.160975795992268
"CCCC1=C(C(=O)OC)[C@@H](c2ccc(C(=O)OC)cc2)NC(=O)N1C
",2.3965,0.827973497087,2.7859819089059563
"C[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1cccc(C(F)(F)F)c1
",4.5554,0.8204840111120001,2.38242845183364
"COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1Cl
",2.7823,0.707997729734,2.126532025280719
"CCOc1ccc(C2=CCN(C(=O)c3ccc(C(F)(F)F)nc3C)CC2)cc1
",4.7370199999999985,0.724060331392,2.395767307976273
"Cc1ccc([C@H]2CC[NH2+]C[C@H]2c2ccccc2)s1
",2.89102,0.845915125566,4.059140066053681
"CC(C)N1C[C@@H](C(=O)NN2Cc3ccccc3C2)CC1=O
",1.2903,0.921631474587,2.992517486657917
"CN(Cc1cnc(C(C)(C)C)s1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",3.6859,0.828078853864,4.23198741409275
"CC(=O)CCCSc1ncn(-c2ccccc2)n1
",2.7286,0.589380069158,2.2691680887138084
"O=C(c1ccc(F)cc1)[C@H]1CCC[NH+](Cc2cccc3cn[nH]c23)C1
",2.3798,0.718244026407,4.044914385493435
"CCCC[C@H](NC(N)=O)C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.4606,0.5550185378270001,4.745662583411116
"C[C@H](NC(=S)N[C@@H](C)c1ccc2c(c1)CCO2)c1ccccc1
",3.9078,0.8072139070209999,2.8178384333549062
"COc1cc(C(=O)Nc2cc(N3CCCCC3)ncn2)c([N+](=O)[O-])cc1OC
",2.6446,0.59117954486,2.287912510582819
"C[C@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1cccc(Cl)c1
",3.6903,0.543561990413,2.5731708066994963
"O=C(CCC(=O)c1ccc(F)cc1)NCc1cccc(C(F)(F)F)c1
",4.1238,0.603288359489,1.8617194636013927
"CCOc1cc(C(=O)N(C)c2ccccc2)ccc1OC
",3.3705,0.8289494010709999,1.7006438811883626
"Cc1ccc(CN2C[C@H](C(=O)NC[C@@H]3CCCc4ccccc43)CC2=O)cc1
",3.57982,0.845779185756,2.8954574870950154
"CC(=O)Nc1ccc(/C=c2\sc3nnc(-c4cccnc4)n3c2=O)cc1
",1.7191,0.603269110866,2.3744405663867383
"Cc1c(C(=O)[O-])sc2ncnc(NCc3cn4c(n3)SCC4)c12
",1.27752,0.7687019616320001,3.347837675071736
"COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)ccn3n2)cc1OC
",3.9423,0.448903887583,2.3674033282765308
"COc1cccc(C[C@@H](N[C@@H](C)c2cnc(C)s2)C2CC2)c1
",4.13202,0.801832833539,3.2401257396521954
"O=C1CS[C@H](c2cccs2)N1C1CC1
",2.4845,0.769724907121,3.197807502765343
"NC(=O)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1
",2.6973,0.7931592243629999,1.7758204174056882
"COc1ccccc1-n1c(SCc2c(C)noc2C)nc2ccsc2c1=O
",4.35294,0.351538651241,2.43876612167818
"O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCCC1=c2cc(Cl)ccc2=[NH+]C1
",0.9198,0.7150711611570001,3.235016207804504
"O=C(c1ccc(F)cc1)N1CCCN(S(=O)(=O)CCC2CC2)CC1
",2.1035,0.816919258297,2.0865310818315805
"CCCOc1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1
",4.3815,0.304259774256,2.3379508606234456
"COC(=O)[C@H](C)CNC(=O)Nc1ccc(F)c(Br)c1
",2.5188,0.8311085669310001,2.53287780629908
"COc1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
",0.0635,0.431198744711,2.678664035602788
"CC[C@H](C)[C@H](O)c1ncc(Cl)cc1Cl
",3.4679,0.8492338949070001,3.293816044410008
"FC(F)(F)NC[C@@H]1CCC[NH+]1Cc1ccccc1
",1.3433,0.788769981771,4.57616431261733
"OCCC#Cc1cc(F)cc(C[NH+]2CCCC[C@H]2CO)c1
",0.4893,0.721722512803,4.6129838192747785
"Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1[N+](=O)[O-]
",2.4058200000000003,0.647976982673,1.976289812525668
"CCn1cc(C(=O)NCc2ccnc(OC3CCC3)c2)cn1
",2.1593,0.890316989963,2.3471277527911525
"CC[C@@H]1CN(C(=O)CCc2cccnc2)CC[C@H]1c1ccccc1
",4.0565,0.801188941884,2.829880475360101
"O=C(CS(=O)(=O)Cc1cccc(OC(F)F)c1)Nc1ccc(F)cc1
",2.9806,0.801894607751,2.1058010689525624
"Cc1cc(C)c2nc(NC(=O)C3CCC3)sc2c1
",3.65174,0.8714166523739999,2.0256046567611463
"C[NH+](Cc1ccccc1N1CCCC1)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
",1.5088,0.576830165966,3.4451654700043424
"C[NH2+]Cc1ccccc1O[C@@H](C)C(=O)NC(N)=O
",-0.6579999999999999,0.676564490833,3.380889925482702
"CC(C)NC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N4CCc5ccccc5C4)c(=O)c3s2)C1
",2.1789,0.585494818517,3.1545408260163788
"NC(=O)[C@@H](N[C@@H]1CCc2c(F)ccc(Br)c21)c1ccccc1
",3.3917,0.8578530621259999,3.1682753674437585
"Cc1cc(C)c(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(C)c1
",3.99336,0.542220323191,2.4260696119527445
"O[C@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccccn2)cs1
",4.2123,0.8115660682860001,3.771517131133713
"COc1ccccc1CN(CCO)C(=O)Nc1ccc(C#N)cc1
",2.59328,0.8523608218500001,2.0051221705058553
"O=C([O-])[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2
",2.6214,0.8365839069750001,3.7466924575344223
"COc1ccc([C@@H]2CCCN2C(=O)Cn2cnc3c(C)cccc3c2=O)cc1
",3.07722,0.692466487281,2.590831384812791
"CO[C@]1(C)C[C@H](NC(=O)CCn2c(=O)oc3ccccc32)C1(C)C
",2.3044,0.913132706275,3.5273069888466133
"C[C@H]1CO[C@@H](CO)CN1C(=O)c1cc(CCc2ccccc2)ccc1O
",2.3992,0.864348256435,3.0411044492210313
"Fc1ccc(F)c(C[NH2+][C@@H]2CCO[C@@]3(CCSC3)C2)c1
",2.0829,0.928658402895,5.010862884782052
"COC[C@@](C)(C#N)NC(=O)c1cc2ccccc2cc1OC(F)F
",3.09968,0.869952440538,2.9589030077765117
"CC(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
",3.2838,0.629337693098,3.384806072843019
"COc1cc(C(=O)Nc2cc(C[NH+](C)C)n[nH]2)nn1C
",-0.9514,0.690642700061,3.9686371939928353
"CCC[C@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccccn1
",2.5213,0.832906086914,3.8450726029700486
"C[C@H](NC(=O)N1CCCSCC1)c1cccc2ccccc12
",4.0493,0.873732555823,2.5729406107984225
"CC[C@H](COC)[NH2+]C[C@H](C)[S@](C)=O
",-0.2582,0.647736592988,5.405257204064739
"CC(C)(C)[C@@H](c1ccc(O)cc1)c1cccc(F)c1
",4.7093,0.790124348348,2.528201126869911
"CCC1CCC(C[C@H](O)COC)(C(=O)[O-])CC1
",0.7203,0.758855873941,3.725877345067607
"O=C(c1cnns1)N1CC=C(c2cncc(F)c2)CC1
",2.0017,0.852879499447,2.8767844956566897
"CCC[C@@H]1C[C@@](Nc2cc(C)cc(F)c2)(C(=O)[O-])CCO1
",2.01382,0.906674453919,3.765365888240296
"O=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1ccccc1F
",2.1047,0.615321936307,2.3058651817713525
"CC(=O)NCc1ccc(C(=O)NC2CC[NH+](Cc3ccccn3)CC2)cc1
",0.695,0.715738884666,3.095109985506662
"COC(=O)c1ccc(COC(=O)c2cccc(C)c2)cc1
",3.13862,0.7984188000920001,1.5664746504191314
"COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccnc1Cl
",3.6329,0.592510126199,2.091400532470489
"COc1cc(-c2noc(Cc3ccc(Cl)nc3)n2)ccn1
",2.7794,0.6858545851379999,2.3947162559933286
"CCC[C@@H](C)C(=O)N[C@H](C(=O)OC)c1ccc(C)cc1
",2.76152,0.808898203819,2.7284580455160974
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@@H]1CCC(=O)N(C)C1
",1.87066,0.6840550005339999,3.0702451137544777
"C[C@H]1CC(=O)[C@H]2[C@@]3(O)C(=O)c4cccc(O)c4[C@@H]4O[C@@]43[C@@H](O)C[C@]2(O)C1
",0.2406,0.499932756387,5.431210137171429
"CCOc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCc1ccccc1
",0.6972,0.829518363762,3.040427172522989
"O=C(N[C@H]1CC=CCC1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",2.744,0.811963481019,2.8558744632170274
"C[C@@H]1CCCC[C@@H]1OCC(=O)NCCN1C(=O)CCCC1=O
",1.237,0.757836874446,3.060337898461128
"Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
",1.81926,0.8391486021610001,2.312642016936188
"NC(=O)NC(=O)C[C@@H]1CC[NH2+]C1
",-1.8453,0.4847306930100001,4.54519148547405
"Cc1nc(N)sc1Cc1ccccc1Cl
",3.2779199999999995,0.8575884332189999,2.158135316606113
"N#Cc1cccc(NC(=O)c2ccncc2Cl)c1
",2.85898,0.8928921051790001,1.914719498390106
"COC(=O)c1ccc(=O)n(Cc2ccccc2C)c1
",1.99162,0.7941171411519999,1.8742460407668984
"C[C@H](C1CC1)N(CC(F)(F)F)C(=O)C[C@@H]1C[NH2+]CCO1
",0.5281,0.819883752846,4.524724712182763
"Cc1ccc2cc(CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c(Cl)nc2c1
",3.01982,0.7673566479070001,2.756155944998405
"COc1cc(OC)cc([C@@H](O)[C@H]2CC[C@@H](C)C2)c1
",3.1734,0.8789199414040001,3.071562490907556
"COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCOCC3)cc2c1
",2.45,0.6714186268960001,3.0266654389342658
"CC[NH+]1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccccc23)CC1
",2.40924,0.7178792847130001,3.27538255754374
"Cc1noc(C)c1CNC(=O)N(CC(=O)[O-])CC(C)C
",0.20894,0.823750008549,2.917477188715095
"CC1CCN(S(=O)(=O)N2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)CC1
",1.2062,0.812834026048,3.1523784829201773
"C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O
",3.2943800000000003,0.572855853108,2.8534223525263283
"Cc1ccc(-c2nnc(-c3nnn(Cc4ccccc4)c3C)o2)cc1
",3.66024,0.555360878769,2.1596419632577817
"CCNc1ccc(S(=O)(=O)NCc2c(C)noc2C)cc1
",2.20174,0.856791100158,2.163503567381772
"O[C@@H](Cc1ccccc1Cl)[C@@H]1CCO[C@]2(CCSC2)C1
",3.5457,0.903440000598,4.272945167300708
"CCC(=O)N1CCS[C@]12C(=O)N(Cc1ccc(C)cc1)c1ccc(OC)cc12
",3.68862,0.769236303471,3.383363053589988
"COC(=O)[C@@H]1CN(C(=O)c2c(F)cc(Br)cc2F)C[C@@H]1C
",2.6084,0.758130799155,3.213373874219833
"O=C(/C=C/c1cccs1)N1CCCSC[C@@H]1C[NH+]1CCCCC1
",2.1642,0.843904164226,4.319540581449753
"Cc1ccc(N(C(=O)c2ccc(Cl)cc2Cl)[C@@H]2C=CS(=O)(=O)C2)cc1
",4.25932,0.747630895838,2.9308947753234253
"C[C@H](NC(=O)NCC[NH+]1CCCC[C@H]1C)c1cccc(-n2ccnc2)c1
",1.6898,0.7434513407610001,4.301666400533147
"CC(C)C(=O)NC[C@@H]1CCC[NH+](CCc2nc(-c3ccccc3)no2)C1
",1.3462,0.793114589836,3.9862989190755
"CSc1ccc([C@H](C)[NH+]2CC[C@@H](C(=O)[O-])[C@H]2C)cc1
",0.5127,0.833387066638,5.006028416983857
"Cc1n[nH]c2ncc(C(=O)Nc3c[nH]cc(Br)c3=O)cc12
",1.96942,0.662227178644,3.009886905960201
"CC(=O)Nc1c(-c2cc(C)cc(C)c2)nc2cc(C)ccn12
",3.88496,0.7536356049609999,2.3373899397844866
"Cc1csc([C@H](C#N)C(=O)COCC2CC2)n1
",2.0544,0.778371670597,3.1895009129890473
"NC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccccc1Cl
",4.4129,0.603294758504,3.0688404123008137
"CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)n1nnc2ccccc2c1=O
",3.4001,0.742117156592,2.635406878911226
"CC(C)c1ocnc1CS(=O)(=O)c1ccc(Cl)cc1
",3.4253,0.8497591073549999,2.58704036364286
"CN(CCC(N)=S)c1ncnc2c1CCCC2
",1.4678,0.8282352630869999,2.7216463895328644
"C[C@H]1CCC[C@@](O)([C@@H]2CCOC3(CCCCC3)C2)[C@@H]1C
",4.3031,0.74355931901,4.512561949237592
"Cc1cscc1C(=O)[C@@H]1CCOc2ccccc21
",3.80552,0.742331521982,3.056635064958611
"COc1cc(S(=O)(=O)CCO)cc(C(=O)[O-])c1OC
",-1.1667,0.73961769521,2.7652532512168246
"O=C([C@H]1C[C@@H]1[N+](=O)[O-])N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1
",1.0066,0.5873064938570001,3.5818158689056583
"CSc1ccccc1[C@H](O)C1=CCCC1
",3.5522,0.60586156329,3.1406572988467096
"CCOc1cccc([C@H](C)[NH2+]Cc2ccn(C3CCCC3)n2)c1
",3.2215,0.839365491549,3.535950995443136
"C[C@@H](O)c1ccc(-c2ccc(N(C)C)cc2)cc1
",3.4729,0.869662687279,2.1375618815266577
"O=S1(=O)CC[C@H](Cc2ncnn2C2CCCCC2)C1
",1.7605,0.8538896746019999,3.1504504759823373
"CN(C)c1ccc(/C=C/C(=O)NCc2cc[nH]n2)cc1
",1.8053,0.820208979839,2.6768898844602624
"Cc1cc(C(=O)NNC(=O)c2ccc(C)c(Cl)c2)c(C)o1
",2.93306,0.83051415478,2.0332395718491725
"Cc1cccc(N2N=C(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)CCC2=O)c1
",1.87662,0.689217715872,2.6375007111195217
"Cc1ccc(C(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)c(C)c1
",5.0214300000000005,0.342037722308,2.231627398069069
"COc1cc(C(=O)N[C@H](c2ccccc2)c2cccs2)ccc1OC(F)F
",4.8775,0.599540981747,2.4920416201699656
"CCC[C@@]1(CO)CCCN(C(=O)c2coc(CN3CCOCC3)c2)C1
",2.1266,0.8544851575229999,3.170673537865232
"CC1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)CC1
",3.1998,0.815752918546,5.048822847071163
"Cc1nc(CCNC(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)cs1
",3.19732,0.8643383545640001,3.8030633264992404
"Cc1nc2ccc(C(=O)N3CCCC[C@H]3Cn3cccn3)cc2nc1C
",3.13804,0.718807762848,2.8536144065368667
"O=C([O-])/C=C\c1ccc([N+](=O)[O-])cc1
",0.3579,0.401627641838,2.5233741079593455
"Cc1ccc2oc(C(=O)N3CCC(Cc4ncncc4C(=O)NC4CCCC4)CC3)cc2c1
",4.29852,0.6053164509660001,2.6548905646288894
"CCN(CC(C)(C)O)c1ccc(C(N)=S)cc1
",1.918,0.790790438245,2.376552735686712
"Cn1c(C(=O)N2CC[C@@]3(CCCN(CC4CCC4)C3=O)C2)cc2cc(F)ccc21
",3.5722,0.775486011813,3.5515562415963413
"COc1ccc(NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F
",2.1172,0.8398913081820001,1.913761326473386
"C=CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccccc1
",1.775,0.6433174994699999,2.3661037070000517
"Cc1nc(N[C@H]2CCN(c3cnn(C)c3)C2=O)ccc1I
",1.94552,0.809427271237,3.3268434318991162
"CCN1C[C@H](C(=O)NCc2cn(-c3ccccc3)nn2)CC1=O
",0.7519,0.898098324783,2.6986917949421443
"CCC[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)CCO1
",1.3523,0.904514291569,3.4572366787895668
"CC(=O)C[C@@H]1CCCCCN1C(=O)CC(C)(C)C
",3.1729,0.7633530650329999,2.7437233046035807
"CC[C@H]([NH2+]Cc1cc[nH]c1)c1ccccc1OC(F)F
",2.8308,0.7992791202339999,3.9641208906022944
"Cc1cccc(N2CCN(C(=O)COc3ccc4c(C)c(C)c(=O)oc4c3C)CC2)c1C
",4.0627,0.558381571143,2.3909494692757978
"CCOc1cc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)ccc1O
",1.5206,0.6086244682,3.2505157565661804
"Cc1cc(Cl)cc(C)c1Oc1cccc([C@H](C)[NH3+])c1
",4.05204,0.869098491811,3.014320949355118
"Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O
",4.6602,0.324661795596,2.4698925433738275
"c1ccc2c(c1)Cc1cc(-c3nccn3Cc3nnc4n3CCC4)ccc1-2
",3.7073,0.482881212452,2.5983139960260555
"CCCN1C(N)=[NH+]C[C@]12CC(C)(C)OC2(C)C
",-0.1764,0.7269037705589999,5.248300415986966
"CC[C@@H](NC(=O)COc1cc(Cl)ccc1Cl)C(=O)OC
",2.44,0.817625623758,2.411706045797976
"Cc1ccc(CN(C)C(=O)c2cc(-c3cnn(C)c3C)[nH]n2)o1
",2.29224,0.802575059947,2.7285669364353726
"CN(CCNC(=O)NCc1ccccn1)c1ccccc1
",2.0172,0.857182058985,1.9653334060563807
"CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1ccccc1Cl
",4.1058,0.607372603473,2.3886496460485467
"CCn1nc(C)c(CNc2ccc(COC(C)(C)C)cc2)c1C
",4.44704,0.8189545335539999,2.259010102644164
"Cc1cccc(C)c1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1
",5.50583,0.213728756284,2.60269839856261
"C[C@H](C(=O)NCCCCn1cnnc1)c1ccsc1
",2.0397,0.7921511769349999,3.179142224234086
"Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1Cl
",4.24392,0.6968420511650001,2.265741903151348
"CCCN(CC(=O)NC)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.6919,0.791332681013,4.082020918666728
"Cc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)cc1
",3.76132,0.708338128416,2.550417702638024
"Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2
",5.398619999999998,0.617685701633,3.0020354019068085
"CCc1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C(=O)N(C)C)c1
",3.9983,0.775371347348,3.0083731590196043
"COCCOc1ccc(CNC(=O)N2CCC(C)CC2)cn1
",2.0483,0.820822886585,2.16096951103291
"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(C)sc2C)C1
",1.83004,0.925920066026,4.2570623968049945
"CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2cccc3cc[nH]c23)C1
",3.3249,0.804707769965,3.076052063404949
"Fc1cccc(-n2c(SCc3nnc(-c4cc5c(s4)CCCC5)o3)nnc2N2CCOCC2)c1
",4.5256,0.343206816725,2.809453598135125
"CC(C)Oc1cccc([C@]2([NH3+])CCCC(C)(C)C2)c1
",3.5112,0.8686264807520001,3.5395614818994967
"Cc1ccccc1[C@@H](NC(=O)Nc1ccccc1CC(N)=O)C(C)(C)C
",3.93172,0.735076904969,2.7065115419648187
"CSCC[C@@H](C)NS(=O)(=O)c1ccc(C(C)C)cc1
",3.2299,0.827645052016,2.504191833448401
"O=C(N[C@@H](Cc1cc(=O)[nH]c(-c2ccncc2)n1)c1ccc(F)cc1)C1CCCC1
",3.5612,0.639434297354,2.9531436819068877
"O=C(c1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4cccc(F)c4)c3[nH]2)CC1
",2.7218,0.532328560354,2.5905364322222404
"Cc1ccc([C@H](C)NC(=O)Cc2ccccc2C)cc1C
",4.03176,0.8678932406799998,2.1671283889642616
"Cc1nn(C)c(OCC(C)(C)[NH+](C)C)c1C(=O)[O-]
",-1.60608,0.7287038631270001,4.2190846567611455
"Cc1cc(NCc2ccc(N3CCO[C@H](C)C3)[nH+]c2)n2c(nc3ccccc32)c1C#N
",3.3189,0.5453035451179999,3.894972928367911
"CC[C@H](NC(=O)N(C)Cc1cccc(C#N)c1)c1ccc(OC)cc1
",3.85958,0.842516184279,2.531008592810286
"COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O
",2.3137,0.6306359259359999,2.7983178135879503
"Cc1cc(C)c(NC(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)c(Cl)n1
",3.91088,0.821099064871,2.91875493180528
"Cc1nnc2ccc(N3CC[NH+](Cc4cc(C(F)(F)F)ccc4F)CC3)nn12
",1.4957200000000002,0.6899245505730001,3.5901310110696727
"CN(Cc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)CCO2
",3.8951,0.761556380991,2.2338848919021057
"Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(F)c1
",3.79722,0.825911916485,1.9077295316551748
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)c(C)c1
",5.45464,0.403916546592,2.6995740478795085
"O=C(c1ccccc1I)N1CCOCC1
",1.7636,0.7444168081370001,1.8591896483209105
"COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cc(OC)ccc4OC)c32)cc1
",2.1187,0.574903226834,3.2704767250131317
"CS(=O)(=O)NCCC(=O)NCCc1ccc(O)cc1
",-0.0098,0.6757371084720001,1.907497760092564
"COc1cc(OC)c2cc(C(=O)N[C@@H](C)C[NH+]3CCCCCC3)[nH]c2c1
",1.7623,0.740805181911,3.871672477222936
"CC(C)[C@@H](C(=O)NCCNC(=O)C(C)(C)C)c1ccccc1
",2.7047,0.790345565833,2.559454068262569
"O[C@@H]1CCCC[C@H]1c1cscc1Br
",3.5291,0.800439109996,3.5904184519699385
"CCCCN1CCN(C(=O)c2ccc(-c3ccsc3)nc2)CC1
",3.3680000000000003,0.8276300887870001,2.127724617979574
"O=C(NNc1ncccc1Cl)Nc1cccc(NC(=O)C2CC2)c1
",3.2321,0.6157347382739999,2.115211310777348
"CS(=O)(=O)C[C@@H](NC(=O)N1CC[C@H]([N+]2=CCCC2)C1)c1ccccc1
",1.4333,0.812112998321,3.9271809908155686
"O=C(CSc1cccc[n+]1[O-])N1N=C(c2cccs2)C[C@@H]1c1cccs1
",3.913,0.357631910813,3.290188228399213
"CO[C@@H](C)[C@@H](O)Cc1nc(-c2ccccc2)cs1
",2.7484,0.8968245685770001,2.986199606734976
"CC(C)[NH2+]C[C@@H]1CCCN(c2ccc(C(N)=O)nn2)C1
",-0.2363,0.8041981653839999,3.7338191410360704
"C[C@@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2n1CC(=O)NC[C@@H]1CCCO1
",1.6877,0.743543492735,3.3189567776456563
"COc1cc(Br)c(OC)c(C(=O)NCCC(=O)[O-])c1
",0.3361,0.830397680663,2.566159350764337
"Cc1ccc(CC(=O)NCCn2ncc(-c3ccc(F)cc3)c2-c2nccn2C)cc1
",3.75702,0.483473201471,2.4484050000587505
"Cn1ncnc1CCNC(=O)c1ncoc1-c1cccs1
",1.5041,0.7791863596549999,2.7362736330425097
"CC[C@H](NC(=O)N1CC[C@H](C)[C@H](O)C1)[C@H]1CN(Cc2ccccc2)CCO1
",2.0783,0.830594535187,3.6642764373722088
"CCCc1nn(C)c(N)c1-c1cccc(OC)c1
",2.6304,0.897578325239,2.150427733684221
"C[NH2+][C@H](C)C(C)(C)C[NH+](C)CCc1ccccc1
",0.3517,0.7125334394499999,4.719396817927144
"Cc1cccc([C@H](C)[S@](=O)CCCN2C(=O)NC(C)(C)C2=O)c1
",2.52522,0.810634106818,3.495490790675005
"CC(=O)N[C@H]1CCCN(C(=O)COc2ccc3nccnc3c2)C1
",1.1357,0.921187611509,2.650410791297338
"C[C@H]1CN(C(=O)NCCCOCC2CC2)c2ccccc21
",3.1364,0.806123654531,2.8156497682746053
"CCCC(=O)Nc1cccc(CNC(=O)Nc2cc(C)on2)c1
",3.04332,0.7542220442309999,2.0127897138022366
"Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1
",4.83822,0.301444127155,2.381533849368342
"CCCN1C(SCC(=O)Nc2ccccc2F)=NS(=O)(=O)c2ccccc21
",3.4723,0.803190614759,2.4304777837003684
"CCOC(=O)C1CC[NH+](Cn2c(=S)ncn2-c2ccccc2)CC1
",1.21879,0.660573870942,3.8112809645251353
"COc1cccc([C@H](NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2nccn2C)c1
",2.9444,0.610706164119,2.7765974929068538
"C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccc(-c2cccnc2)cc1
",4.2348,0.6986973419329999,2.4717117412855867
"COc1ccccc1CCNC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)[O-]
",0.9322,0.799884165042,4.410378393451731
"C/C(=N\NC(=O)C(F)(F)F)c1ccc(N)cc1
",1.6713,0.476392529145,2.280300427994403
"FC(F)c1nc(Sc2nc(Cc3cccs3)n[nH]2)c2ccccc2n1
",4.489,0.49806545007,3.004528580749877
"N#Cc1ccc(OCC[NH+]2CCC(OC[C@H]3CCCO3)CC2)cc1
",1.17998,0.825245332503,3.927324607303744
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)NC1(c2ccccc2)CCCC1
",3.79084,0.8519976348389999,3.091139947307568
"CC[C@H](NC(=O)/C=C(/C)C(C)(C)C)C(=O)N1CCOCC1
",1.7324,0.810027870812,3.0862337792636167
"CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC[NH+](Cc1ccncc1)C2
",1.6383,0.909263241024,5.101410374010191
"CCOC[C@@H]1CCN(C(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)C1
",1.1189,0.8640867296179999,4.271115834445158
"CSc1nc(C)c(CCC(=O)Nc2ccc(Cl)cc2)c(C)n1
",4.04004,0.637534797108,2.0557432815247125
"CCS[C@@H]1CC[C@]1(O)C[NH2+][C@@H](c1ccc2c(c1)CCO2)C(C)C
",2.5286,0.802934031655,4.707917985818469
"CCOc1ccc(/C=N/NC(=O)c2ccc(C)cc2)cc1OCC
",3.55632,0.610043279226,1.8418780528587977
"CS(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc2C1
",3.4116,0.778756701523,2.399351570624804
"COc1ccc(CCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
",4.0868,0.777476405166,1.875723720232891
"Cc1ccc2sc(N3CC[NH+](CCNC(=O)c4ccc(Br)cc4)CC3)nc2c1C
",2.81054,0.594417518713,3.303845273699168
"Cc1cc(NC(=O)N[C@@H](CO)c2ccc(Cl)cc2)c[nH]c1=O
",2.19182,0.6970870928210001,2.7863215100733285
"CN(CCCS(C)(=O)=O)C(=O)[C@@]1(C)CC1(Cl)Cl
",1.4634,0.7297931932520001,3.3111619604522216
"C[NH+](CC(=O)N[C@@H]1CCCCNC1=O)C1(C(N)=O)CCCC1
",-1.9159,0.505202585734,4.379842824629621
"C[C@H]1CN(Cc2ccc(-c3ccncc3)cc2F)[C@H](C)CO1
",3.4969,0.847864338794,3.000475863721673
"CNC(=O)Cc1noc(-c2coc3ccccc23)n1
",1.7713,0.778565746182,2.4457051673007406
"CCCNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-]
",3.5549,0.428054285619,2.3128644809276064
"Cc1nc(C)c([C@@H](C)[NH+](C)Cc2cn[nH]c2C(C)(C)C)s1
",2.5564400000000003,0.90983986873,4.522127170923128
"CC(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2F)s1
",3.5808,0.853592888248,2.4727729921849217
"Cc1ccc([C@@H](C)NCc2ccnc(OCC(F)F)c2)cc1
",3.88472,0.815170340765,2.6935140211582245
"COc1cc(F)c([C@H](C)NC(=O)C2CC=CC2)cc1OC
",2.9863,0.840468318177,2.7453199009006006
"O=C1CCCN1C(=O)COc1ccc2cc(Br)ccc2c1
",3.1301,0.844922144525,2.0641059281244782
"O=C1NC(=O)[C@H](CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)N1
",2.3581,0.558208521549,3.404232873515965
"COc1ccc(-c2nc(CNN)cs2)cc1
",1.7819999999999998,0.630725356652,2.1090859335423118
"Cc1csc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Cl)c2C)n1
",3.82834,0.8845034446950001,2.990152157549087
"CCCCOc1cccc(NC(=O)N(C)C[C@@H]2CCCO2)c1
",3.5082,0.7665126713779999,2.4660022522819407
"Cc1cscc1CNCc1nc2ccsc2c(=O)[nH]1
",2.64432,0.7739929154549999,2.9522906218461955
"O=CN1CCc2cc(C(=O)COc3cccc[n+]3[O-])ccc21
",1.1006,0.363186379965,2.942945335208736
"O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCCC3)cc2N1
",4.2175,0.6724633826109999,2.4690540500882445
"Cc1cc(C)cc(N[C@H](c2ccccn2)c2ccc3cccnc3c2O)c1
",5.15374,0.510624149255,2.802149151100576
"Cn1cccc1[C@@H](CNC(=O)C1CC1)N1CCc2ccccc2C1
",2.6507,0.915071683195,2.778913132434461
"COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1
",3.1078,0.852564490931,1.7669155971496568
"C[C@H]1CCC[C@@H](NC(=O)COc2cccc([N+](=O)[O-])c2)[C@@H]1C
",2.9145,0.663866943893,2.9773446314340504
"O[C@@H](C[C@@H]1CCC[NH+]1CC1=CCCOC1)c1ccccc1
",1.5041,0.8131033544949999,4.7283418218242375
"C[C@@H](Oc1ccc(F)cc1)C(=O)NCCC[NH+]1CCCCC1
",1.1681,0.751926641367,3.6927736808533673
"Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)nc1)CCC2
",3.18492,0.786228385069,2.2123320167815823
"CCOc1ccccc1NC(=O)C(=O)N[C@H](CO)c1ccc(Cl)cc1
",2.527,0.687872570607,2.4368863950080897
"O=C1N[C@]2(CCc3ccccc31)CC[NH+](Cc1ccc3nccnc3c1)C2
",1.5334,0.736478322037,4.620603462369221
"C[NH+]1CCN(C(=O)CC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
",-0.0266,0.816607999875,3.1046244315079172
"CC[C@@H](C#N)OC(=O)COc1ccc(C(C)=O)cc1
",2.11338,0.580950258604,2.653599351721983
"CCC[NH2+]CC[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",0.9533,0.722083279226,4.571174408456676
"CC[C@@H](C)n1ncc(C(=O)N2CCO[C@H](C#N)C2)c1C1CC1
",2.09608,0.857098344364,3.768596418576656
"CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1c[nH]c2ccccc12
",5.1757,0.458784998231,3.1201075528801443
"Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1
",0.79192,0.841704187721,2.518542768634463
"COC(=O)[C@@]1(C(C)C)O[C@]12CCC[C@H](C(C)(C)C)CC2
",3.9496,0.549014024983,4.440832845595086
"Cc1n[nH]cc1CNc1ccc(F)c(N2CCCS2(=O)=O)c1
",2.00922,0.906186183584,3.0538342753009005
"CN[C@@H]1[C@@H](C[NH+](C)CCO)C(C)(C)OC1(C)C
",-0.715,0.625847699401,5.4664999964065455
"COCc1cc(C)nc(N/N=C/c2cc(Br)c(O)c(OC)c2)c1C#N
",3.3308,0.554835324442,2.7027970555746363
"COC(=O)c1sc2ncc(C(C)=O)cc2c1C
",2.59392,0.6044582868689999,2.306599023312128
"CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
",2.5309,0.804766935926,2.570942175767636
"C[C@]1(CNC(=O)c2ccc([N+](=O)[O-])c(NN)c2)CCCO1
",1.1793,0.431210404527,3.0862360812719523
"C[C@@H](C(=O)NCCc1cccs1)N1CCN(C(=O)C2CC2)CC1
",1.3495,0.8630583417000001,2.5382800036565065
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)C)cc1
",3.9791,0.645003426668,1.7368013114353749
"COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(F)c2)cc1
",4.3428,0.8217361093269999,3.192394840347534
"CCn1ccc(C(=O)Nc2nc(-c3cc4ccc(OC)cc4o3)cs2)n1
",4.0336,0.554202874443,2.419551335617508
"CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1
",3.894,0.885850972702,2.230212571741955
"O=[N+]([O-])c1ccc(Nc2nccs2)c([N+](=O)[O-])c1
",2.7031,0.66915298346,2.2835585029149907
"Cc1nn(-c2ccccc2)c(C)c1[C@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1
",3.09884,0.538382930398,3.8414165984880047
"COc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC[C@@H]1C
",4.2252,0.693978149475,3.0984749164310195
"CCCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cccc(O)c3)C2=O)cc1OC
",2.8516,0.533296206317,2.3172591975733567
"CCOC(=O)CCn1c(N)[nH+]c2cc(C)cnc21
",0.69422,0.822191806895,3.4730151182996067
"Cc1ccccc1[C@@H]([NH2+]Cc1ccc(F)c(C[NH+](C)C)c1)C1CC1
",1.99332,0.7797308775740001,4.296489032199847
"Cc1cccc(C(=O)Oc2ccc(/C=C3\SC(=N)NC3=O)cc2)c1
",3.35289,0.5013435449329999,2.4720246591936395
"S=C1N=N[C@H](c2ccco2)N1/N=C/C=C/c1ccco1
",3.6231,0.619245877468,4.0612963109001035
"Cc1cnn(CCC(=O)NCC(C)(C)CC(C)C)c1
",2.77012,0.8190314352570001,2.554680617732662
"O=C1CCC[C@@H]1CC[S@](=O)c1cccs1
",2.615,0.810620943409,3.7733693462690656
"CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
",1.90622,0.541169948098,3.171732958244782
"Cc1noc(C)c1CN(C)C(=O)[C@@H]1CC[NH2+][C@@H]1C
",0.22164,0.8574854165620001,4.327658042416942
"CNc1nc(C(=O)N2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)cs1
",2.1967,0.8629794614540001,3.5349374056875504
"CC[C@H](CCO)CNc1ncnc(Cl)c1C
",2.2589200000000003,0.754528839443,3.0589819658481097
"CCOc1cc(/C=C2/C(=O)N(c3ccccc3C)C(=O)N=C2[O-])ccc1OCc1ccccc1
",4.28172,0.475772307424,2.672392829139909
"CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12
",4.3178,0.7106908123479999,3.4183141268315493
"Cc1ccc([C@@H]2CSCCN2Cc2cc3cnn(C(C)C)c3nc2Cl)o1
",4.85712,0.569373170333,3.4634934751439337
"COc1cc(C=O)c(Br)cc1OCC(N)=O
",1.1343,0.834393426094,2.192333448514701
"CC(C)(CO)NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
",2.5704,0.6682928347479999,2.1114071709371167
"Cc1ccc(CN[C@H]2C[NH+](C(C)C)C[C@@H]2C)cc1
",1.39622,0.830643147931,4.221624029369093
"O=S(=O)(Cc1cccc(F)c1)c1cccc(F)c1
",2.9387,0.8495655631129999,1.8009895798380704
"CCn1c(C)c(C)c2cc(C(=O)NCCc3ccc(C)cc3)ccc21
",4.55896,0.696976688401,1.959004203209609
"O=C(Cc1cn2ccsc2n1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2
",1.8557,0.710517844054,4.310858578457571
"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)NCCc1ccc(F)cc1
",3.5082,0.83546640869,2.9863535754874797
"Cc1nc2ccc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)cc2s1
",4.40404,0.686568808325,2.047250429278048
"CN1C(=O)c2cc(NC(=O)c3c(F)cccc3Cl)ccc2Oc2ccccc21
",5.1137,0.628253741021,2.193036561215731
"COc1cccc(C(=O)Nc2ccccc2C)c1OC(F)F
",3.85732,0.8831973984649999,1.8385266358752832
"Cc1cc(CN2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)no1
",2.61092,0.933153383282,2.1279884600986154
"COc1ccc(N2C[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1
",1.211,0.8082269876989999,3.3741533506247574
"COCCn1cc(Nc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)cn1
",3.2433,0.515932549006,2.387172390022796
"Cc1ccc(-c2ccsc2C(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)cc1
",3.96366,0.6147231992109999,2.195362269530328
"CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)cn2)[C@@H]1c1ccccc1OC
",4.11712,0.7365572290119999,3.0377545762737777
"COCCN1C(=O)/C(=C/c2ccccc2Br)SC1=S
",3.2967,0.5997363325389999,2.246644879663849
"CCc1c(C(=O)Nc2cc(C)cc(C)c2)cnn1-c1ccccn1
",3.69884,0.775047275757,2.181112894487756
"CC(=O)Nc1ccc(C)cc1NC(=O)C1CC[NH+](Cc2csc(C)n2)CC1
",2.15194,0.738424160063,3.355280617708466
"O=C(NCCNc1ccc([N+](=O)[O-])cc1)Nc1cc(F)ccc1F
",3.1066,0.423449805939,1.9954192563436344
"CC[C@H](O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c1
",3.0824,0.641879102466,2.8837246355415664
"O=C(Nc1ccc(F)nc1)C(=O)N1CC=C(c2ccccc2Cl)CC1
",3.1285,0.6528427216839999,2.506378213424746
"CCc1ccsc1CNC(=O)N[C@H](C)c1cc(C)oc1C
",4.0807400000000005,0.841762208881,3.0738318372401228
"Cc1cnn(CC(=O)N2CCC([C@H]3CCCCN3C(=O)COc3ccccc3)CC2)c1
",2.89022,0.7094162266290001,2.82136215913714
"CCc1ccccc1N1CCN[C@H](C)C1=O
",1.5737,0.8243502547499999,2.682356161652308
"CCc1nnc(NC(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)s1
",2.4902,0.852943988779,2.4432826301166912
"Cc1c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc(-c2nc(-c3ccc(F)cc3)cs2)n1C
",5.38592,0.378078716359,3.2826508379158015
"O=C(Nc1ccc([N+](=O)[O-])cn1)c1sc2ccccc2c1Cl
",4.1102,0.5552251755309999,2.1542719924224887
"CC[NH2+][C@]1(C(N)=O)CCCCC1(C)C
",0.394,0.693403483307,4.4223196233474615
"COC(=O)CCC1CCN(C(=O)Nc2ccnn2Cc2ccccn2)CC1
",2.5235,0.787141283349,2.433476849411985
"CC[C@H](c1ccc(F)cc1F)N1CCN(C(=O)N[C@H](C)CCOC)CC1
",3.1681,0.791603254874,3.082164688306271
"O=C([O-])c1ccc(NS(=O)(=O)C2=Cc3ccccc3CC2)cc1
",1.7791,0.933396730922,2.6545376427963188
"COCc1nn2c(nnc3c(=O)n(Cc4ccccc4)cnc32)c1-c1ccccc1
",2.6959,0.450412365769,2.4852404663046244
"O=C1NC2(CCC3(CC2)NC(=O)N([C@H]2CCS(=O)(=O)C2)N3)NN1c1ccccc1
",0.4043,0.561359580091,4.722978515657613
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",0.1921,0.489166974242,4.53716326885004
"CCOC(=O)c1c(NC(=O)C(C)C)sc2c1CC[C@@H](C)C2
",3.6441,0.841149745325,2.632085962606588
"Cc1ccc2c(c1)C(=O)N(CC(=O)N[C@H]1CCCC[C@@H]1C)C2=O
",2.28592,0.872126122173,2.7569571833549045
"O=C(NO[C@H]1CCCCO1)[C@@H]1SCCc2sccc21
",2.6529,0.8686088144290001,3.915879472037457
"COC(=O)[C@@H](C)Oc1ccc(CN2CCc3ccc([N+](=O)[O-])cc3C2)cc1
",3.0934,0.43598558508,2.5973217453079886
"CC/[NH+]=C(/NCc1ccc(N(C)C)cc1C)N1CCN(C(C)=O)CC1
",-0.22878,0.603818744139,3.0729970555746355
"CC1(C)O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O1
",-0.784,0.593212435068,3.7742298659026554
"CC(C)(C)c1nnc(SCC(=O)NC2(C#N)CCCCCC2)n1N
",2.11428,0.490723319959,2.744722314479528
"CCn1cncc1Cn1ccc(-c2cccc(-c3cnccc3C)c2)n1
",4.185219999999998,0.524498061246,2.5617551979656845
"COc1ccccc1NC(=O)c1ccc(F)cc1
",3.0866,0.890869361991,1.3201303581186128
"C[C@H](O)CCC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1
",2.6452,0.8909126671879999,2.9481128346748195
"COC(=O)[C@]1(C(C)C)O[C@]12CCC[C@H](C(C)(C)C)CC2
",3.9496,0.549014024983,4.440832845595086
"COc1ccc(S(=O)(=O)CCOc2ccccc2)cc1
",2.5479,0.819223396795,1.6245991962011548
"CCO[C@H]1C[C@H](NC(=O)Nc2nccs2)C12CCCCC2
",3.3925,0.878155080059,3.91071407808821
"CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)c2ccc3ncsc3c2)CC1
",1.5323,0.7821254565870001,2.711206395008089
"CC[C@@H]1CCC[C@](C[NH3+])([C@H](O)c2ccc(F)cc2C)C1
",2.99602,0.8658679128069999,4.120688091076309
"C[C@@]12CCC(=O)N1[C@H](C(=O)/N=c1/sccn1Cc1ccc(Cl)cc1Cl)CS2
",3.786,0.70535887922,3.705519359061197
"Cc1ccc(C)c(C(=O)NC[C@@H](O)c2ccccc2)c1
",2.76684,0.891263132005,2.1267801300470595
"Cc1ccncc1NC(=O)N1CCN(C(=O)OCC(C)C)CC1
",2.33212,0.928460745745,2.187180157589218
"O=C([O-])C[NH2+]C1CCC([NH+](Cc2ccccc2)C2CC2)CC1
",-1.1416,0.7044152087309999,5.086683570963258
"Cc1cccc(N2CC[C@@H](C(=O)Nc3ccc(F)cc3F)C2=O)c1C
",3.57324,0.8444331004469999,2.6072379191361343
"Cc1cccc(Nc2nn(CN(C)Cc3ccc(N(C)C)cc3)c(=S)s2)c1
",4.88161,0.548240594239,2.443294585319803
"Cc1cccc(S(=O)(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)cc3)C2=O)c1
",4.76722,0.558915074916,2.2157666451854543
"c1csc(-c2noc(CCC[NH+]3CCC[C@H]4CCC[C@@H]43)n2)c1
",2.5781,0.919105824311,4.559575652871628
"Cn1c(C(C)(C)C)nc2cc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)ccc21
",3.3768,0.902053598841,4.276146217001998
"CC(C)NC(=S)N/N=C/C1CCCCC1
",2.425,0.441501068277,2.6462518001225988
"Cc1csc2[nH+]c(CN(C)C3Cc4ccccc4C3)cc(=O)n12
",2.08272,0.742253316216,3.556771940806001
"CO[C@@]1(C)C[C@@H]([NH2+]Cc2ccc(C[NH+](C)C)c(F)c2)C1(C)C
",0.7372,0.811040782761,5.212876645990252
"CN(C)c1ccc(C(=O)/N=c2\sccn2C)cc1[N+](=O)[O-]
",1.8019,0.6439372252750001,2.5992314746831813
"CC(C)(C)c1csc(C[C@H](O)c2cccc(Br)c2)n1
",4.4792,0.854856403343,2.84606089018352
"Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1
",3.9491,0.687122117076,2.683642038505438
"O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1cc2ccccc2n1Cc1ccccc1F
",3.4297,0.462128456612,2.8282051740097867
"COC(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2C)c1
",3.90602,0.771747839184,1.926377742034045
"CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C
",3.58334,0.395804043874,3.263474493522729
"Cc1cccc(NC2CC[NH+](Cc3ccsc3)CC2)c1
",2.71592,0.879564792704,3.506697542457931
"CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)Cc2ccc[nH]2)C1
",2.1006,0.793736297877,3.2157498091311023
"Cc1ccsc1CN(C)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
",5.01451,0.5320199072540001,2.668758888831416
"N#Cc1ccc(N2CCN(C(=O)CN3CCc4ccccc43)CC2)nc1
",1.66458,0.851987933783,2.2387499348077906
"CC1=C(C(=O)N(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1C
",1.818,0.519525923895,2.93454145675574
"CC[C@@H](/C([O-])=N/S(=O)(=O)c1ccc2c(c1)CCC2)c1ccccc1
",2.8166,0.615487725964,3.0861736577148067
"C[C@H]1CCCCN1C(=O)C[NH+](CC(=O)N1CCCC[C@@H]1C)Cc1ccco1
",1.4665,0.8260570515219999,4.050761185655657
"COc1ccc2nc(CC(=O)C(F)(F)F)sc2c1
",2.9788,0.8555293514200001,2.323502396164597
"Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)c(Cl)c1
",1.35712,0.852840991031,2.1412662119703576
"CC1(C)CCC[C@@H]1NC(=O)N1CCC(OC[C@@H]2CCCCO2)CC1
",3.3248,0.8399219271089999,3.412258220223933
"N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(COc3ccc(F)cc3F)o2)[C@@H]2CCCC=C12
",4.73044,0.7127140656100001,3.8579557873923926
"CCc1cc(=O)[nH]c(-c2ccc(N3CCO[C@@H](c4cccc(F)c4)C3)[nH+]c2)n1
",2.5304,0.75263161252,3.916136256607663
"COc1ccc(CNC(=O)C2C[C@H](C)O[C@H](C)C2)cc1OC
",2.5236,0.906577284395,2.9949655645992443
"O=C(Nc1cc(Cl)ccn1)c1nn(-c2ccc(F)cc2)cc1[O-]
",2.3857,0.7988446268520001,2.6733023765241306
"Cc1nnc(SCC(=O)Nc2ccc(F)cc2)o1
",2.24792,0.862383803338,1.940777416942142
"CCOc1cc(-c2ccccc2)sc1C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
",3.68,0.577836219787,2.347625242063936
"CN1CCO[C@H](CNS(=O)(=O)Cc2ccccc2N)C1
",0.0188,0.7700485220000001,2.9039894707064
"Cc1cc(C)c(CNc2nccc(C(F)(F)F)n2)c(=O)[nH]1
",2.41264,0.912741263608,2.5623739848046387
"CC(C)(O)CCNc1ccc(C(F)(F)F)cc1Cl
",3.9317,0.846761846227,2.258423609297971
"COCC[C@@H](C)C(=O)Nc1cc(CN2CCOCC2)ccc1C
",2.43832,0.83803317637,2.5244849740707083
"CCC1(C(=O)NCCc2ccc(C(=O)[O-])cc2)CCCC1
",1.6792,0.8725837312479999,2.5686287573291704
"O=C(/C=C/c1cccc(-c2ccccc2)c1)NCC1(O)CCOCC1
",3.0245,0.8157414066709999,2.2927357461871805
"C[C@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc(F)cc1F
",3.9201,0.538751318331,2.603825455305902
"C[C@H]1CCCCC[C@H]1NC(=O)c1csc(/C=C/C(=O)[O-])c1
",2.2098,0.686612307696,3.6101424111913367
"CCN1CCO[C@@H](C[NH+](CCC(=O)[O-])C2CC2)C1
",-2.1056,0.601542259744,4.939969778680678
"CSc1nsc(NC(=O)c2cccc(-c3n[nH]c(C)n3)c2)n1
",2.60582,0.7109267182879999,2.5610398407032413
"COC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1
",1.91532,0.532560190823,2.286279200704419
"CCc1ncc(C(=O)N2CCC[C@@H]([NH+](C)C)CC2)cn1
",0.1782,0.8790019392689999,3.762732877299807
"COCc1cccc(C(=O)N[C@@H](C)CCc2ccccc2)c1
",3.5841,0.8270198867919999,2.135375878655566
"CC1(C)C[C@H](/[NH+]=C/c2cccs2)CCO1
",1.2052,0.7589373622229999,4.386202558238481
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCl
",-0.5013,0.802668360927,2.6207935552431216
"COc1ccc(/C=C/C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",3.0132,0.8457764859639999,3.703299907956053
"CCc1ccc(-c2noc(CNC3(c4nc(C)cs4)CCCC3)n2)cc1
",4.62302,0.657060933557,2.6591483153745923
"CCC(=O)Nc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1
",2.9434,0.710551346158,1.758458488923896
"CC(C)[C@@](C)(C#N)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
",1.4457799999999998,0.8192281057649999,2.9767201094247966
"CCOC(=O)[C@@H](N)c1ccc(O)cc1
",0.9551,0.7145684235609999,2.388484871186396
"CN(C)NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C
",0.7011,0.579953273536,4.474307608896405
"C[NH+](C)CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3
",-0.4543,0.724069987279,4.181855225318624
"CCOc1ccc2[nH]c(-c3ccc(C)o3)nc2n1
",2.92502,0.761007927063,2.533720159719726
"C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1
",3.5312,0.731333381641,3.1707874483320837
"COC(=O)CSc1nc(O)c2cnn(-c3ccc(OC)cc3)c2n1
",1.7948,0.427024227041,2.3537092745782537
"COc1cccc([C@H](C)[NH2+]C[C@H]2CC[C@H](C(N)=O)O2)c1
",0.3525,0.8062863715109999,4.1818999592081765
"COc1cc(CN2CCOC(C)(C)C2)ccc1F
",2.4451,0.825310649432,2.1663148106073
"Cc1ccccc1C[NH+]1CCCN(c2ncccn2)CC1
",1.0802200000000002,0.927212036726,3.744312200036392
"C[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1[nH]ncc1Br
",2.5187,0.910631678983,2.7516198346995218
"COCCn1nc(C)c(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1C
",1.96574,0.872447399568,2.5434483790337854
"NC(=O)c1csc(C(=O)N(Cc2ccc3c(c2)CCO3)C2CCCC2)c1
",3.3669,0.860266579443,2.5548836433098145
"CN(C)c1nc(CSCc2cccc(C(N)=O)c2)ns1
",2.1364,0.8881111232250001,2.624539971215613
"CCSCC[C@H](C)N(C)C(=O)c1ccc(Br)o1
",3.6458,0.7306212879520001,3.19441078988366
"CC[C@H](NC(=O)NC[C@H]1CN(CC(C)C)CCO1)c1ccncc1
",2.1887,0.804496622428,3.136571735864302
"COCCC(=O)N(C)[C@H](C)Cc1ccccc1OC
",2.1211,0.760655952965,2.5139156239113323
"CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)nn2)CC1
",0.7342,0.749224000131,3.5527354952659405
"C[C@@H]1CCN(C(=O)c2cc3cc(F)ccc3o2)C[C@H]1O
",2.4148,0.8706633219230001,3.0338246206076733
"CCc1noc(C)c1C(=O)N(C)[C@H]1CCC[C@@H](C)C1
",3.19612,0.8294167992470001,3.246612692662985
"C/[NH+]=C(/NC[C@H]1C[NH+](C)CCN1C)NCC1(c2cccc(F)c2)CC1
",-2.0684,0.3875896007,4.934955830623647
"Cc1ccccc1CC(C)(C)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1
",4.02352,0.751468451022,2.0754305772226367
"CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2cccs2)cc1
",1.9339,0.736816962396,2.476561749035252
"CCN(CCC(=O)OC)C(=O)c1cc(-c2ccc(C)cc2)no1
",2.67522,0.7630544850929999,2.210195061435371
"C[C@H]1C[C@@H]([NH2+][C@@H](C)[C@@H]2CCCO2)CS1
",1.0113,0.7724719527030001,5.283817130157394
"COC(=O)c1cc(O)n(-c2cc(Cl)cc(Cl)c2)n1
",2.6713,0.8589655270450001,2.4505790052697805
"CCc1ccc(OC(=O)CCn2cc([N+](=O)[O-])nc2C)cc1
",2.65782,0.352847408265,2.3274093597088243
"Cc1ccc2c(c1)=C[C@@H](C(=O)NC[C@H]1CCCO1)[NH+]=2
",-1.84688,0.7111769634749999,4.226908862646847
"CC[C@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(F)cc1F
",1.9431,0.8721320294499999,3.1860069197072622
"C[C@@H](OC(=O)CCn1ccccc1=O)[C@H]1CCOC1
",1.2066,0.759920963724,3.2647270910850765
"Cn1ccnc1-c1cc2nc3c(c(NC[C@@H](O)CN4CCOCC4)n2n1)CCCC3
",1.1136,0.635926670612,3.4150181875736347
"C/[NH+]=C(/NCCNC(=O)Cc1cccc(F)c1)N1CCC[C@H](C)C1
",-0.1277,0.411739207599,3.3073618930089235
"CCOc1cccc2sc(N(Cc3ccccn3)C(=O)C3CCC3)nc12
",4.4233,0.619183207943,2.29647748946366
"Cc1cc(COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)no1
",0.52382,0.7621099244089999,3.1551099576830346
"Cc1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(C(C)(C)C)cc2)o1
",3.05152,0.681566743952,3.9050479300184464
"C[NH2+][C@H](c1cncc(Br)c1)c1cc(Cl)ccc1OC
",2.7887,0.922100972009,3.5074152945599866
"C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cc(Br)ccc1OC
",3.8355,0.487224958372,3.4362497781442487
"CN(C)[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccccc2)on1
",1.8683,0.464341502364,3.0942456223578008
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1cccc(-c2cccnc2)c1
",2.0668,0.910394616069,4.214329018256244
"Fc1cccc(CSc2nnc(-c3ccncc3)n2C2CC2)c1Cl
",4.7598,0.587997488122,2.3746080548261386
"CCCCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
",2.3381,0.626543058398,2.518343491400806
"O=S(=O)(NCc1ccccc1Br)c1cccc2nonc12
",2.4638,0.764346870588,2.27034438966294
"C#CC[C@H]([NH2+]CCC)[C@H](C)OC
",0.3866,0.5857589989199999,5.291510414096601
"Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1
",5.11502,0.437251382915,2.615934466829449
"CC(=O)c1cccc(NC(=O)C2=C(C)[C@@H](S(=O)(=O)N3CCCCC3)C(C)=N2)c1
",2.7605,0.760565995169,3.2522584677298747
"CC(=O)Nc1ccc(NC(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)cc1
",3.976,0.758258629621,2.6660101974027626
"Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(C(C)(C)C)cc1)CS(=O)(=O)C2
",4.158919999999998,0.659330104011,2.5280091578540382
"CCOc1cc(C[NH+]2CCCN(C(=O)c3ccsc3)CC2)ccc1OC
",2.0864,0.8443222956540001,3.6832574834599416
"CCS[C@H]1CC[C@H](NC(=O)Nc2cc(OC)ccc2F)C1
",3.63,0.8500601993870001,3.0512670526515717
"Cc1ccnc(NC(=O)C[NH+](C)[C@H](C)Cc2nc3ccccc3s2)c1
",2.08412,0.714759687984,3.828658780631386
"CC(C)COc1ccccc1CNC(=O)N1CCC[C@H](C)C1
",3.6629,0.8774926699779999,2.4331102990738582
"CCOCCN(C)c1ccc(S(N)(=O)=O)cc1C(F)(F)F
",1.8255,0.81510655795,2.4347118721804204
"O=C([O-])[C@H]1c2[nH]cnc2CC[NH+]1Cc1ccoc1
",-1.5651,0.7272556862549999,5.360311423651092
"COC(=O)Cn1cc(C)c(=O)c2ccccc21
",1.48292,0.742681340805,2.0219045523806543
"CCc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1
",2.7104,0.6950265633930001,2.0275013791647787
"CCOC(=O)CC[C@@H](C)NC(=O)Nc1cc(C)ccc1F
",2.98742,0.784995937773,2.407112683254361
"Cc1nn(C)c(Cl)c1CN1CCOC[C@@H]1C(N)=O
",0.06802000000000001,0.8681906516310001,3.1164679474607238
"O=C(N/N=C/Cc1ccccc1)c1ccc(Cl)cc1Cl
",3.9517,0.651120961534,1.9920809775776736
"O[C@@H]1CCCC[C@@H]1[NH+]1CCC(NC2CC[NH+](C3CCCC3)CC2)CC1
",-0.0833,0.589598146256,5.497537838345656
"C[C@]1(c2ccccc2)NC(=O)N(C[C@H](O)COc2ccc(Cl)cc2Cl)C1=O
",3.2003,0.708027720185,2.888849545296015
"Cc1ccc(N2C[C@H](C(=O)Nc3cc(S(=O)(=O)N4CCSCC4)sc3C)CC2=O)cc1
",3.09404,0.703348548599,3.135245501312208
"CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1
",-0.99698,0.785733860722,3.3677998957358124
"CCc1ccc([C@@H](C)NC(=O)CS(=O)(=O)c2ncc[n-]2)cc1
",1.2523,0.8750906165569999,3.6180463524440736
"Cc1ccc(CNC(=O)c2nnc(CN3CCN(C(=O)C4CC4)CC3)s2)cc1
",1.83072,0.807266455488,2.254885621585741
"COc1ccccc1[C@@H](CNC(=O)N(C)Cc1nccs1)[NH+]1CCCC1
",1.7131,0.780725484521,4.010146714229173
"CC(C)(C)[C@H]1CC[C@H](O)[C@H](C2CCCC2)C1
",3.9999,0.6883360529160001,3.3865857360681684
"c1ccc(COC[C@H]2COCCOCCOCCOCCO2)cc1
",1.6684,0.837863068388,3.2419389458287355
"C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C(N)=O)cc1
",3.256,0.7845624492319999,1.874421503743065
"Brc1ccc2c(c1)C=C(CN1CC[NH+](C[C@H]3CCOC3)CC1)CO2
",1.4619,0.84625610574,4.26467737003397
"Cc1cncc(C(=O)Nc2cnn(-c3ccccc3)c2)c1
",2.82802,0.79559347023,2.026034036573405
"O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N[C@@H]1CCS(=O)(=O)C1
",2.64,0.662837223352,2.6690012616713528
"CC(=O)N1CCCc2cc(NC(=O)NCC(C)(C)c3ccncc3)ccc21
",3.48,0.850774058794,2.4072253545505724
"CC1CCN(C(=O)Cc2cccc(NC(=O)OC(C)(C)C)c2)CC1
",3.8346,0.886233508835,1.98839294385016
"Cc1cc(C[S@@](=O)CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)on1
",2.17262,0.907119635864,3.847849037576472
"O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NC(c1ccccc1)c1ccccc1
",2.8434,0.641847858124,2.9078968033343315
"CC(C)(C)c1ccc(/C=N\NC(=O)c2cccs2)cc1
",3.8095,0.655595148689,2.034186949237592
"O=C(NCC1(O)CCSCC1)N[C@H]1CCC[C@@H]1c1ccc(F)cc1
",3.0191,0.772138431488,3.3883003606921602
"CN/C([O-])=C(\C#N)C(=O)CCN1C(=O)CCc2cc(F)ccc21
",0.37898,0.491690526267,3.144302410336471
"CC(C)[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)c1ccc(Cl)c(Cl)c1
",2.8311,0.880820398777,4.371145924537936
"CCc1nncn1CCNC(=O)/C=C/c1cnc(C)s1
",1.43502,0.825647435967,2.9245101273752425
"c1ccc(-c2nc3c(s2)[C@H](NC[C@H]2C[NH+]4CCN2CC4)CCC3)cc1
",1.3598,0.878156504494,5.082528556938786
"Cc1ccc(NC(=O)Nc2nnc(SCc3ccccc3)s2)cc1
",4.78282,0.487284091509,1.8812609358581511
"C[NH2+][C@H]1CC[C@@H](n2cc[nH+]c2C(C)C)C1
",0.7124,0.77425711178,5.822193317646526
"CC(C)(C)Oc1ccc(C(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1
",1.7571,0.928442261787,3.858898465194968
"O[C@@H](C[NH2+]C1CC[NH+](CCc2ccc(F)cc2)CC1)C1CCCC1
",0.53,0.681200423768,4.556058951832453
"O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
",2.9357,0.600176700035,2.366006044739521
"COc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1
",2.9231,0.670034231224,2.8337096293688067
"Cc1noc(C)c1CSc1ncccc1C(=O)N1CCOCC1
",2.45114,0.800373277438,2.340626486260547
"O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cccc(Cl)c2)CC1
",2.5023,0.864393213374,3.1437054003948344
"O=C(Nc1c(F)cccc1F)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",3.2775,0.8653108009029999,2.5125882776387356
"Cc1cccc([C@H]2C(=O)N=C(N)N=C2[O-])c1
",-0.30768,0.72229299757,3.536903993820138
"O=C([O-])Cn1cc(C(=O)C(F)(F)F)c2ccccc21
",1.1362,0.795556082344,2.724885142619541
"O=C(COc1cccc(F)c1)Nc1ccccc1C(=O)NCC(F)(F)F
",3.1353,0.757794439595,1.950316027925199
"Cc1ccc(NC(=O)[C@@H]2CCCN(c3nc4ncccc4n4cccc34)C2)cc1C
",4.35444,0.5328024176330001,2.8787214007397766
"NC(=[NH2+])c1cc(Cl)ccc1Cl
",0.4578,0.500237466293,2.7980714238303857
"Cc1cc2c(c(CC(C)C)nn2-c2ccccc2)c(=O)[nH]1
",3.22072,0.788699282771,2.5112329294282585
"CC(C)n1cnnc1CNC(=O)c1ccc(SC(F)(F)F)cc1
",3.4009,0.827940711493,2.516522190556252
"CCOc1cc([C@@H]2CC(=O)Nc3cc(OC)c(OC)cc32)ccc1O
",3.2822,0.8563578361849999,2.719779142260837
"CCn1ccnc1S(=O)(=O)Cc1sc(-c2ccccc2)nc1C
",3.30882,0.697645095452,2.658371962322948
"Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc(F)cc1
",5.23464,0.605735073559,2.124693346453405
"COC[C@@H](O)CN(C)C(=O)NCc1cc[nH+]c(N2CCCCC2)c1
",0.6397,0.779191926457,3.7860397210632217
"N#CCCN(CC1CC1)S(=O)(=O)/C=C/c1ccccc1
",2.61278,0.772915138961,2.5293847514353924
"O=C(CSc1ccc(F)cc1)Nc1ccc(Cl)cn1
",3.6049,0.8544185940440001,1.865210481986056
"CCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2
",1.1771,0.7172481811750001,2.569217682533541
"CC(C)C[C@H]1CNc2cc[nH+]cc2NC1
",2.0004,0.7804214064689999,4.689230465215225
"Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2C)c1
",4.01106,0.660180770736,2.399494953074333
"Cc1cccc(C2=CCN(C(=O)NNC(=O)c3ccccc3)CC2)c1
",3.13872,0.817253827492,2.169595466945873
"Cc1cnc(CC[NH2+][C@H]2CCN([C@@H](C)c3ccccc3)C2)s1
",2.39292,0.887829608023,4.054114325260136
"COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)N1CCOCC1
",3.4477,0.555853124044,2.1793681709041923
"Cc1noc(C)c1C[S@](=O)[C@H](C)c1ccccc1
",3.30134,0.834890170927,3.2906879325268323
"O=C(CCN1C(=O)S/C(=C\c2ccccc2F)C1=O)Nc1ccc(C(=O)[O-])c(O)c1
",1.9599,0.675950362411,2.6359307519226203
"CC(=O)Nc1ccc(C)c(N[C@H](C)C(=O)Nc2cc(C)no2)c1
",2.68894,0.784505062517,2.689071415321763
"CCC(CC)n1cc(N)nn1
",1.2214,0.7203450802150001,3.062906490143384
"Cc1ccc(N2C(=O)S/C(=C\c3cccc(O)c3)C2=O)c(C)c1
",4.2499400000000005,0.804799184517,2.1914205422046016
"CNC(=O)c1ccc(Cl)c(NC(=O)N[C@H](C)c2cn(C)nc2C)c1
",2.62422,0.7899153047740001,2.6637136263886667
"C[NH+]1CC[C@](C[NH3+])(NC[C@@]2(C)CCCO2)C1
",-1.9558,0.557088367517,6.05425307872551
"Cc1nc(C[NH+]2CCC[C@H](NCc3ccc(C(N)=O)cc3)C2)no1
",-0.18598,0.704291927067,4.1188535379496845
"CCN(C)C(=O)[C@@H]1CSCN1C(=O)CCc1ccc(OC(F)(F)F)cc1
",2.8976,0.7434429906100001,2.980433318779553
"O=C(OCCc1cccnc1)c1cnn(-c2cccc(Cl)c2)c1
",3.3202,0.662439928751,2.1560038372677486
"Cc1cc(N2CCN(C(=O)C(C)C)CC2)c(F)cc1[N+](=O)[O-]
",2.34692,0.63541480531,2.1939820273301742
"C[C@H]1OCC[C@H]1C(=O)NC1(c2ccccc2)CCCCC1
",3.3872,0.907054652811,3.2679976402079447
"Cc1cc2c(c(-c3ccc4occc4c3)c1)O[C@@H](C[NH3+])C2
",2.95362,0.776953983421,3.4726309284259296
"O=C(Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccc(Cl)cc1
",3.2826,0.462045513352,2.5800897018737885
"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1
",4.1628,0.825707634935,1.9063628498969096
"CCCOc1ccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2ccc(OC)cc2)cc1
",2.65,0.5999459806090001,3.498738098844557
"CC1(C)CN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC[S@@]1=O
",3.7017,0.795749585452,3.3814832298130675
"Nc1noc(-c2csc3ccccc23)c1I
",3.7431,0.665839282606,2.7332103482580314
"CCCO[C@@H]1CCCN(c2nc(Cl)ncc2Cl)C1
",3.1788,0.7867504482269999,2.9975248317529037
"COC(=O)/C=C/c1ccc(NCc2ncnn2C)c([N+](=O)[O-])c1
",1.5216,0.375320575339,2.5140683787430635
"COc1ccc(Br)cc1CO/N=C/c1cccs1
",4.0699,0.5898995355,2.362666905281856
"O=C(NNC(=O)c1c[nH]c2cccc(F)c12)C(=O)NC1CC1
",0.3466,0.4858654951870001,2.3886229788765423
"CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)s1
",2.0226,0.849122074669,2.5543449838919483
"O=C(CSc1nc(-c2ccco2)nc2ccccc12)Nc1nccs1
",4.0771,0.406625062463,2.346398845324252
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccs2)n2ncnc2N1
",3.88404,0.7147020498700001,3.1739947225451823
"CCOc1ccc(C(=O)CC(F)(F)F)c(Br)c1
",3.9829,0.758777878741,2.2325496587636344
"COc1ccc(Cc2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1
",4.4065,0.399928410158,2.077751236176642
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)N1C[C@@H]2CCC[C@H](C1)C2O
",1.7703400000000002,0.8914175252779999,4.423023498346836
"CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1
",3.9817,0.46593035962,4.672270596781788
"CC1=[NH+]C(=S)[C@H]([N+](=O)[O-])N1
",-1.9812,0.281249982658,5.495117408009074
"CC[C@H](C)c1ccc2c(c1)[C@H](O)CC2(C)C
",3.9148,0.770962833227,3.2490787994145554
"O=C([O-])C[C@H]1CN(C(=O)c2c(F)cccc2Cl)CCO1
",0.4601,0.829911953379,3.103440125052055
"CC(C)[C@H](Sc1nc(-c2ccccc2)c[nH]1)C(=O)N1CCCC1
",3.8158,0.822443350775,3.1267980886484374
"C[C@H]1OCC[C@H]1C(=O)N1CCOC[C@@H]1CC(=O)c1ccco1
",1.5048,0.796208687768,3.803639389135364
"COc1ccc(NC(=O)Oc2ccccc2-c2ccccc2)cc1
",4.9731,0.7069553486210001,1.6311993973966104
"C[C@H](NC(=O)N[C@H](Cc1ccccc1)C1CC1)c1ccc(C#N)cc1
",3.93978,0.812266721119,2.8268232443366963
"CC(=O)CCc1ccc(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
",4.2827,0.680316267965,2.0246694433035035
"Cn1c(SC[C@@H]2CCCO2)nnc1C1CCN(C/C(Cl)=C/c2ccccc2)CC1
",4.5455,0.574047650957,3.145077132712077
"COc1ccc([C@H](O)[C@@H](C)N[C@@H]2CCc3ccc(F)cc32)cc1
",3.5333,0.865953735177,3.1214214177711312
"Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCC([NH+]3CCCC3)CC2)cc1
",1.35772,0.7045979910269999,3.793655171927764
"COc1cccc(CN(C)C(=O)c2cc(F)ccc2OC)c1
",3.1151,0.84064996314,1.779060809897981
"O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CC[C@@]2(O)CCCC[C@H]2C1
",2.2030000000000003,0.8815378394910001,3.222145051197579
"C[C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)nc2)C(C)(C)CO1
",3.06,0.704307728354,3.1375624980129557
"CC(C)[NH+]1CC[C@H](Cn2c(=S)[nH]c3cnccc32)C1
",1.40709,0.841269035587,4.654109142367127
"COC(=O)[C@@H]1CN(C(=O)NC(=O)CCCC(=O)[O-])C[C@H]1C
",-1.1163,0.677036027868,3.6900029950989537
"COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(OC)c2)cc1
",2.9704,0.750645664937,2.4808901663606204
"COC(=O)c1ccc(C[S@](=O)CC2CCCC2)nc1
",2.3071,0.778357909866,2.993580219572081
"CN(C[C@@H]1CCC[NH+]1C)S(=O)(=O)N1CCC[NH2+]CC1
",-2.8908,0.610794270494,5.6988052236443405
"COc1cccc(NC(=O)NC2(C(=O)[O-])CCCCC2)c1
",1.2695,0.8838576717409999,2.4741463583721948
"O=c1cc([C@@H]2CCCCN2Cc2ccccc2)nc(-c2ccncc2)[nH]1
",3.5591,0.7656720639579999,2.8515897032401623
"CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCO2
",1.8372,0.87033894875,2.1524859281244773
"Cc1nn(C)c2c1nc([C@H](C)Cl)n2Cc1ccccc1Cl
",4.07972,0.655716135249,3.0672835613780536
"O=C(Cc1ccccc1Cl)N1CCN(CN2C(=O)[C@@H]3CCC[C@H]32)CC1
",1.9951,0.774310271131,3.076826819634636
"CCCOc1cccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)c1
",4.2542,0.460501361787,2.2091215083967253
"COc1cccc(-n2cc(CNC(=O)[C@@H](c3cccc(C)c3)N(C)C)cn2)c1
",3.10842,0.677548268529,2.6883059417748143
"Cc1cc(F)cc(C(=O)N2C[C@H](C(N)=O)CC[C@H]2C)c1
",1.86012,0.902955954978,2.940242660900715
"COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N2CCCCCC2)cc1
",0.7649,0.660857306072,2.9754688469654145
"O=C1NCCN1CCn1cc[nH+]c1-c1cccc(Cn2cccn2)c1
",1.2392,0.743888779403,3.427615061540468
"Cc1c([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(F)cc1
",3.71902,0.533384635315,2.5161914942958408
"C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)c1nc2ccccc2c(=O)[nH]1
",1.8168,0.554267448939,2.831206547550279
"CCOCc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12
",4.09782,0.5108030760660001,2.576210258694429
"Cc1cccc(Oc2ccccc2NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
",4.69302,0.6025311964419999,2.013455606977905
"COc1ccc2c(c1)OC[C@H](Cc1ncccc1C(N)=O)C2
",1.9829,0.941283314253,2.871054999534687
"CN1CC(=O)N(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)C1=O
",-1.3728,0.736872736929,4.185593627466261
"CN(C(=O)c1cccc(Cl)c1Cl)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",3.0311,0.832763002923,3.2623892588352184
"CC[C@H]1C[C@]1([NH3+])Cc1cc(F)cc(F)c1
",1.9179,0.797159706319,4.039199321398872
"C#CCN1CCN(C(=O)C[NH2+]C2(C(=O)NCC3CC3)CCCC2)CC1
",-0.8338,0.6183903892939999,3.5262059490693836
"CCCOc1ccc2cc(C(=O)OC3CC[NH+](C)CC3)c(=O)oc2c1
",1.4157,0.6616540959030001,3.3117309761549745
"CS[C@@H]1CCC[C@H]1NC(=O)c1cnc2sc(C)cn2c1=O
",2.07832,0.94319276159,3.651955449000985
"C[C@@H](CCO)CNC(=O)N[C@H]1CC(=O)N(c2ccccc2)C1
",1.1096,0.7457813199969999,2.898692985309763
"C[C@H](NC(=O)C1CCCCC1)C(=O)N1CCO[C@@H](c2ccccc2F)C1
",2.8106,0.8902115253919999,2.9453246155411983
"CCC[NH2+][C@@]1(CO)CC[C@@H](N2CC[C@H]([NH+](C)C)C2)C1
",-1.5378,0.581023326566,5.8289212682369635
"O=C(c1cn2c(n1)sc1ccccc12)N1CCC[NH+](Cc2ccccn2)CC1
",1.875,0.5829067137349999,3.876069837083412
"CC1CCN(C2=[NH+][C@H]3[C@@H](C([O-])=NC(=O)N3C)N2CCSc2nc3ccccc3[nH]2)CC1
",-0.342,0.651856054524,4.535059148771714
"O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)N2CCCCC2)c1
",4.4834,0.670423527129,1.8380026590777876
"Cc1c(OC(=O)c2cccs2)ccc2c1O/C(=C\c1cccs1)C2=O
",4.95342,0.356891889554,2.641072390022797
"CCC[NH2+][C@H](c1ccc[nH+]c1N)[C@H]1CN(CCC)CCO1
",0.2082,0.7738639062530001,5.096535357736316
"Fc1ccc(O[C@@H]2CCO[C@]3(CCOC3)C2)cc1
",2.5426,0.8077552445909999,3.7311740513416916
"O=C(NCc1ccccc1CO)C(=O)Nc1cccc2c1CCCC2
",2.3126,0.7498556636429999,2.140372390022796
"CS[C@H]1CCC[C@H]1[NH2+]C1CCSCC1
",1.7295,0.80396676373,5.105261985285217
"CC(C)C(=O)NCCNC(=O)NCC1(c2ccc(F)cc2F)CC1
",2.0678,0.668662489914,2.4218649933391307
"Cn1cnnc1C1CC[NH+](Cc2coc3ccccc23)CC1
",1.5238,0.804823400735,3.724236493281431
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)[C@H]1C[C@H]1c1ccco1
",2.23,0.918791911762,4.016070250936637
"COC[C@H](C)[NH2+][C@@H](C)C[C@H]1CCCCC[NH2+]1
",-0.1307,0.676303696524,5.664631540263972
"CCCNc1ccc(C#N)cc1NC(=O)C[C@@H](O)c1ccc(Cl)cc1
",4.09578,0.670060855645,2.6628833180850133
"COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCC(C)C
",2.5539,0.5744215559929999,2.341008830123002
"C/[NH+]=C(/NC[C@H]1CCCO1)NCC(C)(C)c1cccs1
",0.4503,0.557524955238,4.0112974088209175
"[NH3+][C@@H]1CCN(Cc2ccc(C3=NC(=O)CC(c4cccnc4)=N3)cc2)C1
",1.064,0.90859863318,3.5658779045125737
"CC(C)C[NH+](CC(C)C)[C@@H](C)[C@@H](C)C(=O)NN
",0.1978,0.34878681009900003,4.800935367445241
"N#C/C(=C\c1cccn1-c1cccc(C(=O)[O-])c1)C(=O)Nc1cccc(Cl)c1
",3.03988,0.528364291734,2.7170276030852527
"C[C@H]1CC(C)(C)C[C@@](CO)(NC(=O)Nc2ccc(C(N)=O)c(F)c2)C1
",2.6234,0.66792279828,3.377446681861961
"COc1ccc([C@H](C)[NH2+]C2CCN(CC(=O)N(C)C)CC2)c(F)c1
",1.0113,0.854042418961,3.569881329454832
"COc1cccc(C2=NN=C3CCN(C(=O)Cc4ccn(C)c4)C[C@@H]32)c1
",2.2836,0.850938613329,3.441043944998404
"Cc1nc2ccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)cc2nc1C
",3.4314400000000003,0.528601563006,2.204251236176642
"Cc1ccc(NC(=O)N[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1S(C)(=O)=O
",2.47762,0.862185220833,4.187821318499935
"Cc1ccc(F)cc1NC(=O)[C@H](C)[S@](=O)Cc1ccc(C(C)C)cc1
",4.53342,0.7853082903949999,2.9422236522138228
"N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(NC2CC2)s1
",3.04348,0.6590977429379999,2.621056397485624
"CC(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
",3.2658,0.703039678762,1.8080899978020584
"CCN(C(=O)c1ccnc(C(=O)OC)c1)[C@H](C)c1cccc(OC)c1
",3.1001,0.7451644321269999,2.6431436047548638
"O=C1OCc2ccc(F)cc21
",1.4961,0.531419539226,2.1227536861731604
"CC(C)CCC(=O)Nc1ccc(OCc2cccnc2)c(Cl)c1
",4.6887,0.764449876487,1.9070178794827104
"O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)Cn2ccnc2)CC1
",2.5529,0.904394278828,2.1716952231755577
"O=C(c1ccccc1Br)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1
",4.1769,0.546547758712,2.3162656643207833
"CC(C)(C)c1csc(CCNC(=O)NC[C@H]2CCC[C@@H](O)C2)n1
",2.8334,0.7667309876639999,3.27859804873952
"COc1cccc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1
",2.2156,0.440942487456,3.1724204062271664
"CC[NH+]1CCN(c2ncnc(Nc3ccccn3)c2[N+](=O)[O-])CC1
",0.2482,0.61273985378,3.5367117337559053
"COc1ccc(CNC(=O)CCn2ccc(C)n2)cc1
",1.90662,0.8796285859090001,1.9048380625979162
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1c(C)noc1C
",1.97776,0.7189181905769999,2.2909893464534044
"Cc1cc(N(C)C[C@@H]2CCC[NH+]2C)ccc1CO
",0.6006199999999999,0.833128648058,4.4466340863729865
"CN(C)C(=O)c1ccccc1SCc1cccs1
",3.7422,0.770546596427,2.0639131635484755
"O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
",3.846,0.677690422241,3.613974724988284
"S=c1[nH]cc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1
",5.5086900000000005,0.600034793972,2.196481787294271
"CC1(C)[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]1C(=O)NCc1ccc(Cl)cc1
",4.9784,0.620141142694,2.948449906688621
"O=C(CN1CCN(c2ccccc2F)C1=O)Nc1nc(-c2ccco2)cs1
",3.4229,0.7138297570990001,2.3933993346190867
"O=C([O-])c1ccc(/C=C2/SC(=O)N(c3ccc(F)cc3)C2=O)cc1
",2.4301,0.800687845979,2.4463595548510995
"C=CC[NH2+]CC(=O)NCc1ccc(OC)cc1
",0.0608,0.5328359443890001,2.9869502356867117
"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(F)F)c1
",2.9336,0.7409494191410001,2.132395041752257
"Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1
",4.01984,0.5010198790420001,2.135830081105724
"COc1cccc(OCCC[NH2+][C@@H]2CC[NH+]3CCC[C@@H]3C2)c1
",0.2372,0.7257106740129999,5.096411629202988
"CCCCNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
",2.8567,0.789336115755,3.4824904729495914
"Cc1cccc(CN2C(=O)O[C@H](c3ccc(NC(=O)C(C)C)cc3)[C@@H]2C(=O)Nc2ccccc2)c1
",5.29032,0.472903176042,2.9984861497438264
"COc1cccc([C@H](O)CNc2nccn(CC(C)C)c2=O)c1
",2.0534,0.820936354905,2.740909911200884
"Cc1cccc(N2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)c1C
",3.45514,0.8464233219439999,2.740539461735868
"CCC[C@@](C)(CO)NC(=O)N[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1
",2.81452,0.5263316141709999,3.2218370462174515
"O=C1/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)SC(=S)N1c1ccccc1
",5.7011,0.18727356209000004,2.3712981173584176
"CC[C@H](C)Sc1cccc(F)c1C(N)=[NH2+]
",1.1807,0.466597248271,3.5764331128001974
"CN1N=C(C(=O)Nc2ccc(-n3cccn3)nc2)CCC1=O
",0.8140000000000001,0.921977989338,2.536490390153789
"Cc1ccccc1S(=O)(=O)c1ccccc1
",2.82782,0.792070717211,1.534822321502176
"CC[NH+]1CCN(CCNC(=O)c2sc(-n3cccc3)nc2C(C)C)CC1
",1.0074,0.768951699412,3.67964840838258
"CCOCCCC(=O)N[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",0.0839,0.681433961624,4.5875053457583626
"COc1ccccc1CNC(=O)c1cnn2c(C)c(Cc3ccc(C)cc3)c(C)nc12
",4.18396,0.493681336736,2.2452517805254733
"Cc1nnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1
",0.73622,0.6676607311020001,3.1943377175798635
"Cc1cccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)c1[N+](=O)[O-]
",3.38962,0.557890432437,2.4063318955173005
"C[C@@](N)(C(=O)N(CCO)C1CCCCC1)C(F)(F)F
",1.4197,0.8276975501870001,3.2015704759823373
"O=C(Cl)c1cc(Cl)ccc1OCc1cccc(F)c1
",4.4371,0.746690631183,1.8607238346711057
"COCC[C@H]([NH3+])C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",-1.5516,0.604822869428,4.3009897007478495
"O=C([O-])c1ccc2c(c1O)C(=O)c1ccccc1C2=O
",0.5311,0.707317179945,2.488614256929898
"COC1CC[NH+](Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1
",3.63602,0.6919457659110001,3.2246966628615374
"Cc1ccc(CNC(=O)N2CCC(CC(N)=O)CC2)s1
",1.85352,0.895068985155,2.2807152459408884
"COc1ccc(-c2c(C)nc3nc(SCc4ccccc4)nn3c2N)cc1
",3.98282,0.511590679813,2.3007721156841736
"CC[C@@]1(C)CCCN(C(=O)NCCC(=O)N2CCCC2)C1
",2.2206,0.866672110995,2.8547247878313198
"O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",3.6135,0.829386476534,2.1035604452774006
"Cc1ccc(NC(=O)COC(=O)c2ccccc2I)c(Cl)c1
",4.04852,0.567819349745,1.866187165509583
"Cc1ccc(Cn2cc(Br)c(NC(=O)c3ccc(C#N)cc3)n2)cc1
",4.1263,0.6949088476209999,2.0737463607703592
"C[NH2+][C@]1(C(N)=O)CCC[C@H]1CC[NH+]1CCC[C@@H](C)C1
",-1.0913,0.6138600257469999,6.0445850598330235
"CC[NH+]1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1
",1.7201,0.82007575633,3.5033433551801805
"O=C(C[NH+]1CCCN(CC(F)F)CC1)NC(=O)NCc1cccs1
",-0.0704,0.684692642742,4.076255105678608
"Cc1ccc(NC(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)c(C)c1
",4.22764,0.867674825389,2.7117140609024895
"O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1[N+](=O)[O-]
",2.3195,0.6706958226290001,1.9161760591102317
"COc1cc(CCC(=O)Nc2cccc(C(=O)c3nccn3C)c2)on1
",2.219,0.6549954649009999,2.4992450819792538
"C/[NH+]=C(/NCCN1CCN(c2ncccn2)CC1)N[C@H]1C[C@H]1C
",-1.7474,0.469147916471,3.822418852935323
"COc1ccc(SCC(=O)N2CCC[C@@H]2C(=O)N(C)C)cc1
",1.8665,0.781672951506,2.502584309568915
"CCc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(-c2cccc(F)c2)n1
",3.2748,0.685591928603,2.261449038761098
"[NH3+]C1(CC(=O)Nc2nnc(C3CC3)o2)CCC1
",0.4402,0.8105184515889999,3.3830816391236977
"CC[C@H]1CC[C@H](N2CCN(C(=O)C(=O)NC3CC3)CC2)C1
",0.9879,0.800806780318,3.0376532325733443
"COc1ccc2c(c1)CCC[C@@H]2CC(=O)Nc1cnn(C)c1
",2.8774,0.936791771349,2.696674779754467
"O=C(COc1ccc(Cl)cc1)NC(=S)N1CCOCC1
",1.4521,0.864565258434,2.0046178196829363
"CO/N=C\c1cc(Br)cc(OC)c1O
",2.1436,0.6711031188459999,2.5130040674735152
"CC(=O)c1cccc(S(=O)(=O)N[C@H](c2nc(C3CC3)no2)C(C)C)c1
",2.8252,0.753849942395,2.8879506871865
"CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Br)s1
",1.4633,0.7966682743790001,2.3810701336551414
"Cc1ccc(CCN[C@H](C)c2ccncc2)cc1
",3.28332,0.852488825102,2.2249338815266557
"C[NH+](C/C=C/c1ccccc1[N+](=O)[O-])C1CCN(S(C)(=O)=O)CC1
",0.5467,0.608698711865,3.886853357426858
"O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)C1
",1.5563,0.8372229061769999,2.133633247296647
"CC[C@@H](CNc1ccccc1OC)Oc1ccccc1
",3.9647,0.7978810562340001,2.2614241713505847
"Cc1cccc(NC(=O)[C@@H](C)Sc2ccccn2)c1C(=O)N1CCCC1
",3.74532,0.792045876866,2.6066261154765726
"C1CC[C@@H](CCc2nc([C@@H]3CSCCO3)no2)[NH2+]C1
",0.9226,0.903858885311,4.897453271921783
"C[C@@H](CSC(C)(C)C)[NH2+]C[C@]1(O)CCc2ccccc21
",2.3040000000000003,0.875578150173,4.2661676026256545
"C[C@@H](c1cccc(Cl)c1)[NH+](C)Cc1ccc(Br)cc1N
",3.4606,0.791988547814,3.864019910317962
"O=C(NC[C@H](O)c1ccco1)[C@@H]1C[C@H]1c1ccccc1F
",2.372,0.8886049851729999,3.2027951468862703
"Cc1nc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3)cc2)no1
",2.09122,0.71236195902,1.8882448740790456
"C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nccs2)C1=O
",0.8021,0.8166588460590001,2.871401243933174
"C[C@H](C(=O)N1CCC[C@H](c2cc(C(F)(F)F)[nH]n2)C1)n1cncn1
",1.9872,0.929881030435,3.6637200981253937
"CC[C@H](C)C(=O)NCC(=O)N[C@H]1COc2c(cccc2OC)C1
",1.2772,0.837184542518,3.0406562218164432
"CC1CC[NH+]([C@@H](C)CNC(=O)N[C@@H](C)[C@H](O)c2ccc(Cl)cc2)CC1
",1.7644,0.622482079573,4.3498941673130185
"CC[C@@H]1C[C@H](C)CC[C@@H]1[NH2+]CCc1c(C)nn(C)c1C
",2.35764,0.882118005654,4.456359140027359
"C[NH+]1CC[C@@H](CNc2nc3ccc(Cl)cn3n2)C1
",0.3292,0.860975828335,4.58407473726056
"CCC[C@H](C)C(=O)Nc1ccc(OC)cc1
",3.0699,0.819547959136,2.0110609868271325
"O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(CN2CCOCC2)CC1
",3.1067,0.805159804988,2.100783305662258
"CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1
",1.3129,0.8097411808830001,2.644988363597159
"O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1
",1.8599,0.510609728659,2.3151748073759113
"CCC(CC)NC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
",2.3752,0.8116791703759999,2.5683785082288573
"CCOc1ccc(C(=O)NCCS(=O)(=O)/N=c2/cccc[nH]2)cc1
",1.0739,0.7911990727689999,2.7301800890578924
"COC(=O)C(C)(C)C[NH2+][C@H](C)c1ccc(F)cc1
",1.6493,0.8186913670810001,3.5918752276805046
"CC[C@@H](C)n1nccc1NC(=O)[C@]1(C)Sc2ccccc2NC1=O
",3.2957,0.820194960785,3.476007583774076
"C[C@@H]1OCC[C@H]1C(=O)N[C@H](c1cc(F)ccc1F)c1ccccc1Cl
",4.2488,0.84375481412,3.40841759779558
"Cc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C
",4.14476,0.371528282269,2.1932324428887457
"COc1ccccc1CN1N=CC2=N[C@H](c3cccc(-n4cccn4)c3)N[C@@H]21
",2.7514,0.743846434322,3.8920975859519817
"CC(C)N1C[C@@H](C(=O)O[C@H](C)COc2cccc(F)c2)CC1=O
",2.3931,0.7547497086489999,3.060050521266993
"CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)CC1
",3.437,0.7013628460119999,2.1450225364936437
"CCc1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1
",2.6947,0.939416477305,1.9201382358167844
"O=C(COc1ccccc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1
",4.582,0.5933016473439999,2.702031159861398
"CCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
",3.3984,0.8510713125210001,2.0512866973552453
"COc1cc(C)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)cc1OC
",4.346419999999998,0.745453810143,2.946710056291161
"C[NH+](C)CCCNC(=O)CCNC(=O)N1CCc2c([nH]c3ccccc23)C1
",0.2765,0.539167839351,3.0934770107890714
"O=C(Nc1cccc(CNC(=O)C2(c3ccc(Br)cc3)CC2)c1)c1ccc(F)cc1
",5.1885,0.504735585926,2.0445862499327614
"C/C=C/C=C/C(=O)Nc1ccc(C(=O)NCC)cc1C
",2.81552,0.635170419724,2.2126327184683614
"COc1ccc(NC(=O)c2cccnc2)cc1Cc1ccccc1
",3.9333,0.749037123346,1.7400004962977107
"Cc1ccc(OC(F)F)c([C@H](C)[NH2+]C2CCN(C(=O)OC(C)C)CC2)c1
",3.23022,0.822234121497,3.6915951822681765
"Brc1ccc(C[NH2+]CCn2cnnc2C2CC2)cc1
",1.6816,0.829500683802,3.423190761706336
"Cc1cc(CN2C(=O)NC3(CCCC3)C2=O)c2ccccc2n1
",2.90782,0.860362732737,2.699667319417669
"Cc1ccc(C)c(NC(=O)[C@@H](C)S[C@@H](C)C(C)C)c1
",4.40814,0.8278497964720001,2.9770872962132806
"CCOC(=O)[C@H]1C(=O)N(O)C[C@H]1c1cccc(Oc2ccc(CC)cc2)c1
",3.5356,0.467606516135,3.1922187517737486
"CCc1ccc(CN(C(=O)c2cccnc2N2CCOCC2)C2CC2)cc1
",3.2854,0.7746668939560001,2.1991271452699745
"CC(C)CC(=O)N(CCc1cscn1)Cc1ccco1
",3.3535,0.771177548116,2.5066963621930576
"COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3c[nH]c4ccccc34)nc12
",5.0368,0.380695152157,2.448339409889733
"NC(=O)[C@@H]1COCCN1Cc1cc(F)cc(Br)c1
",1.2743,0.924060086901,2.886076650757428
"Cc1ccc(N2C[C@H](C(=O)NC[C@@H](O)c3ccc(C(F)(F)F)cc3)CC2=O)cc1
",3.21652,0.788995191884,2.8719374280561407
"Cn1cc(C(=O)N2CCCC2)cc(NC(=O)CCc2ccccc2)c1=O
",2.1926,0.8983083734139999,2.0147269946611672
"CNC(=O)[C@@H](C)CN(C)C(=O)c1cc2ccccc2o1
",1.8869,0.931448493846,2.720165999177929
"C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1cccs1
",1.9427,0.8008254771050001,3.354481008526717
"O=C(Nc1ccccc1C(F)(F)F)c1cnn(Cc2ccccc2Cl)c1
",4.8559,0.672987519235,2.070320532667033
"Cn1nncc1CN1CCC[C@@H]([NH+]2CCCCCC2)C1
",0.2384,0.881542052388,4.5283599354111885
"O=C(C[C@@H]1CCCN1C(=O)[C@@H]1COc2ccccc2C1)c1ccccc1
",3.5017,0.77597537363,2.900281186281978
"O=C1C(Cl)=C(NCc2ccc(F)cc2)C(=O)N1CCc1ccccc1
",2.9772,0.799618770547,2.067318625125722
"CC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccnc3ccccc13)CC2
",2.5469,0.696383911829,2.895618541891132
"c1cn(CC2CC[NH+](Cc3cnc(C4CC4)s3)CC2)nn1
",1.1071,0.911740921447,4.129906151449538
"CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@H](C)CC3=O)nnc1-c1ccc(Cl)cc1
",3.9042,0.542210235983,3.0208714598364423
"COC(=O)[C@H]1C[NH2+]CC[C@@H]1c1ccccc1
",0.5265,0.7532675004970001,3.9122126875688683
"CC(C)C[C@H](NC(=O)[C@H]1C=C[C@H]([NH3+])C1)C(=O)[O-]
",-1.5462,0.60346021454,4.8368142621408134
"CC(C)c1ccc(N2CCN(CC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)C2=O)cc1
",1.9018,0.722536108394,2.878507823472805
"C=C1CCC[C@@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH+]4CCCCC4)[C@@H]3C[C@H]12
",2.3694,0.626290155069,5.3143100357427935
"Cc1ccc2cccc(NC(=O)[C@H](C)SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)c2n1
",5.7686199999999985,0.31236830751,2.9810125777850747
"COc1cccc(-c2cccc(NC(=O)NCC3([NH+](C)C)CCOCC3)c2)c1
",2.1774,0.7176112571250001,2.9997983138934323
"Cc1cc(C[C@@H](C)[NH3+])ccc1N(CC(C)C)C1CCCC1
",3.57292,0.831652200069,3.3284506701313687
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)Cc2ccc(-n3cccn3)cc2)C1
",1.8868,0.887200998837,3.1096923667635625
"CCC[NH2+][C@@H]1CCC[C@@H]1CCSc1ncccc1Cl
",3.3593,0.7676822275,4.303009841667826
"CC1=CC[C@@H]2[C@H](C1)C[NH+]1CCc3c([nH]c4ccccc34)[C@H]21
",2.6361,0.689294590659,4.82930978028204
"CC(C)Cn1c(S[C@@H]2CCOC2=O)nnc1-c1ccc(Cl)cc1Cl
",4.3155,0.687160789766,2.99279718374979
"Cn1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1Cl
",3.7588,0.801097901066,2.168394874079045
"O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N[C@H]1CCCc2ccccc21
",1.8425,0.672760715419,3.626836662742464
"CC[C@H](N[C@@H]1C[C@H](C)[NH+](C)C1)[C@H]1CCCO1
",0.2091,0.7356680996510001,5.325274822033377
"Cc1ccnc(NC(=O)COc2ccc(Br)cc2Cl)c1
",3.82342,0.87868202955,1.9371155206661608
"CS[C@H]1CCC[C@H]1[NH+](C)CCC(=O)Nc1cc(N)ccc1F
",1.5353,0.701586859154,4.387863673048171
"COCc1cc(NC(=O)N2CCO[C@](C)(c3ccccc3)C2)ncn1
",2.4025,0.923446196326,3.1348023840190784
"Cc1ccc(CNC(=O)c2ccc(C[S@](=O)c3cccc(Cl)c3)o2)cc1
",4.47922,0.648511978434,2.7250631217135797
"CSc1nnc(CCCNC(=O)N2CC[C@@H](C)[C@H](O)C2)n1CC(C)C
",2.0009,0.570203489681,3.377258592209889
"Cc1ccc(NC(=O)C[C@H]2[NH2+][C@@H]3CCCC[C@@H]3NC2=O)cc1[N+](=O)[O-]
",0.60482,0.556154260748,4.174194960432941
"CNC(=O)[C@H]1CCC[NH+]1[C@@H]1CCC[C@H](C2CC2)C1
",0.7485,0.775191612315,5.04747072611328
"S=C1N=N[C@@H]2SC=C(c3ccccc3)N12
",3.0681,0.6894408709700001,3.8438312946183792
"CC[NH+]1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)CC1
",1.4036,0.671655577472,3.2226458850060737
"Cc1cn2c(=O)c(C(=O)N[C@@H](Cc3ccccc3)CN3CCOCC3)cnc2s1
",1.7377200000000002,0.672581733513,2.988636673759265
"CC1CC[NH+](CCCNC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)CC1
",2.7653,0.541372263365,2.9530847017410053
"O=C(Nc1nccs1)c1nc(-c2ccccc2)oc1N1CCCCC1
",4.0407,0.7377292864939999,2.376173689399096
"CCOc1cccc([C@@](C)(O)c2ccc(C)c(F)c2)c1
",3.78862,0.8911998755410001,2.475736069107999
"CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)[O-])C1
",-0.3589,0.7691829256820001,3.371156078304544
"COCC(=O)N1CC[C@H](C(N)=O)c2ccccc21
",0.6386,0.868272922765,2.731110496911274
"C[C@@H]1Oc2ccccc2N(CCC(=O)NCc2ccccc2CO)C1=O
",1.9993,0.835893067708,2.6190764273268865
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CN2CC3(CCOCC3)CC2=O)C1
",0.4671,0.7619867271870001,5.170736044400148
"N#CCc1ccc(S(=O)(=O)N(CCC(F)(F)F)C2CCC2)cc1
",3.24828,0.781514864565,2.5060531724775568
"CCCOc1ccc(Br)cc1CNCc1nnc2n1CCC2
",3.0654,0.809864010976,2.371050280263681
"N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1c[nH]nc1-c1ccc(F)cc1
",4.42428,0.6172275961729999,3.6172002021081116
"O=C(NC1CCCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21
",2.7728,0.817780649302,2.3484774411279616
"NS(=O)(=O)CC1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)CC1
",-1.6601,0.499332048991,3.9375309817650415
"O=C(Cc1ccc(Cl)cc1)NN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O
",1.0761,0.850387161564,4.2135811612521135
"CC[C@H]1CC[C@@H](n2c(=S)[nH]c3c(C)ccnc32)[C@@H]1C
",4.39951,0.789029929124,3.8179738081498815
"CCC1(CNC(=O)N[C@H](C)CC(=O)NC(C)C)CC1
",1.779,0.663859125914,2.947133552905413
"CC[C@H](C)C[NH2+][C@H]1CCCn2c(C)nnc21
",1.03092,0.839969415207,4.5696302126524815
"O=C(C1CCN(c2cnccn2)CC1)N(CCC(F)(F)F)C1CCCC1
",3.4166,0.78077795473,2.583158387592558
"CCc1nc2ccccc2n1C1CCN(C(=O)c2cccnc2OC)CC1
",3.4796,0.6954611736849999,2.2637105772226374
"C[C@H](NC(=O)Nc1ccc(N(C)C)cc1)c1ccc2c(c1)OCCO2
",3.4065,0.876587637111,2.4796284132715147
"C[C@H]1CCC[NH+]1CC(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
",0.3713,0.8371056623540001,4.3408300866443374
"O=C([O-])CNC(=O)CN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O
",0.3515,0.734077711955,2.6533507619848216
"Cn1c(=O)oc2cc(NC(=O)NCc3cc4ccccc4o3)ccc21
",3.1994,0.591672376331,2.292607005407412
"CC(C)(CNC(=O)Cn1c(=O)oc2cc(Cl)ccc21)N1CCOCC1
",1.4749,0.874240154149,2.527770576835984
"O=C([O-])c1ccc(CNC(=O)c2c(F)cccc2Cl)cc1
",1.7726,0.942568326397,2.2074054241456977
"CCC1CCC(NC(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1
",1.6853,0.625237780849,2.4429869183361586
"COc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1C
",3.12324,0.689230410019,2.649949986479914
"C#CCNCC(=O)Nc1cccnc1N1CCCC1
",0.8431,0.616476315647,2.3596198526154257
"Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccn(C)n3)ccc2C)c1
",3.09004,0.6981406033670001,2.1230502695303284
"Cc1sc(C(=O)N2CCC3(CC2)OCCO3)cc1-c1ccc(F)cc1
",3.84172,0.7900925599840001,2.9185312301729236
"O=C(CCCc1ccccc1)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1
",3.4158,0.829576487095,2.193280306136609
"C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)N1CCc2ccccc21
",4.7934,0.314734672337,2.9976318442657788
"COCc1ccc(CN2CCO[C@@H](C(=O)OC)C2)cc1
",1.2068,0.767414321195,2.530958947282457
"C[C@H]1CC(C(=O)Nc2ccccc2C(=O)NC2CC2)C[C@H](C)O1
",2.7209,0.892953529037,2.8678605487395203
"O=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1cccc2ccccc12
",1.0355,0.814794994899,2.5818826072068024
"COc1cc(C[NH3+])cc(Br)c1OCCC(C)(C)O
",1.7394,0.8456238088150001,2.9900163875303765
"C=C(CO)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
",2.7687,0.658122630618,4.586440110672441
"COc1cccc(N2CCC[C@H](N[C@H](C)c3cnc(C)s3)C2=O)c1
",3.30632,0.8874026605349999,3.1864423240995965
"C[C@@H]([NH2+]Cc1ccccc1F)c1cccc2ccccc12
",3.8035,0.725502104425,3.084625379876119
"COC(=O)c1ccc(CNC(=O)c2cnc(C)cn2)cc1
",1.5016200000000002,0.869235599034,1.8849033336003576
"O=C1/C(=C/c2ccc[nH]2)c2ccccc2N1c1ccccc1
",4.2336,0.6747311598260001,2.2394495110329107
"COc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3cc(C)on3)nc12
",4.6947199999999984,0.458978882304,2.5696086791207393
"O=C(c1cccc(O)c1)N1CC[NH+](C2CCC(c3ccc(O)cc3)CC2)CC1
",2.1649,0.766014052201,3.2879032711583887
"CNC(=O)[C@@H]1CCC[NH+]1Cc1ccc(N2CCCCC2)cc1
",0.9702,0.8820449548810001,3.99771720987552
"CCn1c(Cc2ccccc2)nnc1S[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
",4.6569400000000005,0.434719171085,2.9844083301516537
"C[C@H](OC(=O)C(C)(C)F)c1nc2ccccc2n1C(F)F
",3.7837,0.782863704867,3.1027527353075732
"CC[NH2+][C@H](c1ccc(OC)cc1C)C(C)(C)OC
",2.05302,0.844595126298,3.737161766142042
"C[C@@H](NC(=O)C(C)(C)C)c1nc2ccccc2n1CC(=O)N(C)c1ccccc1
",3.9226,0.691584027628,2.7279893385944303
"CC[C@H](C)c1ccccc1NC(=O)CSc1nnnn1-c1cccc(C)c1
",4.21502,0.59591813343,2.580051010779357
"Cc1cc(Nc2nncs2)nc([C@H]2CCCN(C(=O)C[NH+](C)C)C2)n1
",0.23062,0.81106317743,3.9876520319064017
"COCC[C@@H]([NH2+]C[C@]1(O)CCOC1)c1ccc(F)cc1
",0.6181,0.785819387928,4.128965467918258
"COc1cccc([C@H](CO)NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1
",2.2143,0.787576562528,2.5356749868033326
"C[C@@H](OC(=O)Cn1ccc(=O)c2ccccc21)[C@H]1CCOC1
",1.9697,0.814611892386,3.2269264131722237
"CC(C)(C)O[C@H]1CC[C@]23O[C@@H]2OC(=O)CC[C@]13C
",2.4023,0.53246010437,4.945234892239952
"CC(=O)c1ccc(N2CCN(C(=O)N[C@@H]3C[C@@H]3c3cccc(F)c3)CC2)c(F)c1
",3.5551,0.781157740832,2.988951949632128
"CC1CC[NH+](CCCNC(=O)C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1
",1.1417,0.233627610438,3.6987784381288527
"CC(C)(C)[C@H](C#N)NC(=O)c1cc2c([nH]c1=O)CCCC2
",1.92178,0.87615281812,3.3161272581531485
"CC(C)[C@@H](C)CC(=O)N1CC[C@@H](C(N)=O)c2ccccc21
",2.6744,0.921754236797,3.196860904295022
"COc1ccc(S(=O)(=O)N(C)c2ccccc2F)c([N+](=O)[O-])c1
",2.5676,0.614885630279,2.147976001261675
"Cn1c(CCNC(=O)c2cc3cnc4[nH]ccc4c3s2)nc2ccccc21
",3.6368,0.490398337115,2.6261865265897253
"CC[C@@H](C)Oc1ccc(NC(=O)NCCn2cccc2)cc1
",3.4871,0.8040388153650001,2.5897802742599616
"CN(C[C@@H](O)COCc1ccccc1)c1ncnc2[nH]ccc12
",1.9718,0.701332128658,2.8930306739735587
"CCc1nn(C)c(CC)c1CN[C@@H]1C[C@H](C)[NH+](C)C[C@@H]1C
",0.9461,0.859855648176,4.965111399715238
"CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@]12C(=O)N(C)c1ccccc12
",3.4956400000000003,0.643158715462,3.5296612681820982
"CC1(C)CCC[C@H]1NC(=O)[C@H]1Cc2ccccc2CN1
",2.3958,0.868059308096,3.3258715407927517
"CSc1cc(C(=O)NNc2cc(C#N)cc(Cl)n2)c(Cl)cc1Cl
",4.39228,0.442282149697,2.7725595531936147
"COC(=O)c1cc(C#N)c(=O)n(CCCc2ccc(Cl)cc2)c1
",2.79278,0.785319271208,2.2198960229738347
"CC[C@@H]1CC[C@@H]([NH2+][C@@H]2CCN(c3ccccc3OC)C2=O)C1
",1.9426,0.908577997075,4.116228400124377
"CC[C@H](C(=O)NNC(=O)c1ccc(OC)nn1)c1ccccc1
",1.44,0.822896471128,2.6562002403428977
"C/C(=C/C(=O)N(C)[C@H](C)c1cc(F)ccc1F)C(C)(C)C
",4.4766,0.720351671011,3.0852466913515286
"C[C@@H](Nc1ccccc1)C(=O)NCc1ccc(Cl)cc1
",3.4568,0.865660893079,2.0239079351367066
"CC[C@@H](C)Oc1ccccc1C[NH2+]Cc1ccco1
",2.7205,0.827050581166,3.551631455003317
"CC(C)[NH2+]CCN1C[C@H](C)O[C@H](C)C1
",0.0674,0.716263565932,4.331514468745273
"O=S1(=O)CC[C@H](N(Cc2[nH+]ccn2CC(F)(F)F)C2CC2)C1
",1.016,0.816572181162,4.351230274259962
"COc1ccc(S(=O)(=O)N(CC(F)(F)F)C2CCOCC2)cc1C
",2.73562,0.7989866487989999,2.452360614640906
"CC(=O)c1ccc(N2CCC[C@@H](C(N)=O)C2)cc1O
",1.2965,0.813221814331,2.57703544639654
"CCN(Cc1cccc2c1OCO2)C(=O)Cc1ccn(C(C)C)n1
",2.7839,0.8127035015360001,2.586579184080517
"Cc1ccc([C@H]2COCCN2Cc2cnn3c2NCCC3)o1
",2.17362,0.944544760595,3.670776487277713
"Fc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1F
",4.7925,0.583691464427,1.8821010494944501
"CNC(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1
",2.8808,0.904970752452,1.6579343635873194
"COC[C@@H]1CCC[NH+](CCOc2ccccc2Br)C1
",1.7692,0.865951763856,4.222407603905587
"Cc1csc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)cs2)n1
",5.61262,0.536032468052,2.311743211229839
"CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)CC1
",2.5147,0.689940122495,3.127726450522367
"Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)n1
",3.30024,0.5893603082760001,2.5046886421190884
"CNc1nc(OCCNC(=O)Nc2ccccc2)nc(N2CCOCC2)n1
",0.9504,0.623978219173,2.3385353094524315
"CCNc1cc(C)ccc1C(=O)N(C)CC(F)(F)F
",3.0611200000000003,0.904118344618,2.2466843281399007
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](c1ncccc1C)C(C)C
",3.07532,0.851722144093,3.615480204639251
"Cc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)c(C[NH+](C)C)c1
",3.08222,0.5951914584100001,2.792108075742247
"Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)NCC1CCC(C)(C)CC1
",2.41042,0.842934874322,2.823080010421018
"COc1ccc(Br)cc1NC(=O)Cc1cc(F)ccc1F
",3.9171,0.872002808281,1.8474054241456983
"Cn1cnn(-c2ccc(NC(=O)c3ncncc3Cl)cc2)c1=O
",1.2667,0.789019313125,2.5474067552223545
"O=C(NCc1ccnc(OCC(F)F)c1)c1cn2cccnc2n1
",1.6982,0.748332711638,2.716094342451557
"Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)c(C)c1
",3.2151400000000003,0.610134290491,2.9105564908994186
"CSc1nnc(S[C@H](C)C(=O)N(C)c2ccccc2)s1
",3.4036,0.7727228924089999,2.796251558618488
"O=Cc1ccc(Br)cc1N1CCN2C(=O)NC[C@@H]2C1
",1.4754,0.8468592048019999,3.1613186811105427
"COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1cccc(F)c1
",1.0327,0.659561223037,4.138203274853757
"CC(C)[C@H](C)NC(=O)Cn1c(C(F)(F)F)nc2ccccc21
",3.2158,0.927484589625,2.6401560239340167
"CC[C@H](C)[C@H](NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)C(N)=O
",1.80244,0.8155154514470001,3.2060074905040725
"CO[C@H]1CCC[C@@H]1OC(=O)c1cc(Br)ccc1F
",3.3125,0.788306477738,2.9577433171422167
"COc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1
",2.364,0.854271228888,2.2877118883584497
"CC(C)c1nc(C(=O)Nc2cccnc2)n[nH]1
",1.5754,0.847040302376,2.5094944664559407
"COCC[C@H](C)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1
",3.5187,0.7685969089939999,2.7049596582665707
"C[C@H]1C[C@H]([NH3+])CN(C(=O)c2n[nH]c3ccccc23)C1
",0.6554,0.803032907737,3.628447603905589
"CC(C)Cn1cc(NC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cn1
",3.5383,0.832220837298,2.2399926388915734
"CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
",3.17422,0.853265743544,2.010338951446446
"CCN(c1cccc(C)c1)c1ncnc(N2CCCC[C@@H]2C)c1[N+](=O)[O-]
",4.23002,0.566376437043,3.02747839810694
"C[C@@H](Sc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1
",5.2121,0.593276775625,2.330548841942344
"Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)nc1-c1ccccc1
",4.54542,0.602471183151,2.071746304652324
"C=CCNc1nc(Nc2ccc3c(c2)OCO3)[nH+]c2ccccc12
",3.1191,0.697486170793,3.3129506804797257
"CC(C)(C)OC[C@@H](O)C[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
",1.8443,0.733582928544,4.319602793042419
"CCc1nc(-c2ccc(C(=O)NCc3cccnc3)cc2)cs1
",3.6975,0.757185080659,1.9549411507005858
"O=C1C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(Br)c1
",1.4861,0.780838617692,3.66414056038302
"COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12
",4.6334,0.540273005466,2.940657702903719
"CCc1ccsc1C(=O)[C@H](C#N)c1cccs1
",3.86208,0.7589625903730001,3.1634811912214538
"CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCCCc1nnn[n-]1)CO2
",-0.1331,0.6750922372779999,3.903283156964689
"Cn1c(C2CC2)nc2cc(NC(=O)[C@H]3CC(=O)N(c4cn[nH]c4)C3)ccc21
",2.1654,0.743932011335,3.114706755035102
"CN1C(=O)C2=NN=N[C@H]2N(C)C1=O
",-0.3419,0.530425208581,4.233625458290822
"O=C([O-])c1ccccc1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
",0.302,0.713795526443,2.3557409752381613
"C[C@H](N[C@@H](CO)c1cnn(C)c1)c1ccc(Cl)c(Cl)c1Cl
",3.7645,0.7850235498479999,3.3580349933638467
"CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1ccc3c(c1)OCCO3)O2
",4.0609,0.596722496948,2.76286878353862
"Cc1ccncc1NC(=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C
",2.85112,0.814293506883,2.6668365813434924
"CCC[C@H](C#N)NC(=O)[C@H]1CCCN1S(=O)(=O)CCC
",0.99908,0.7699562648289999,3.2765965070545584
"C[C@H](CNC(=O)Cc1ccc[nH]1)Oc1ccccc1Br
",2.9034,0.8445365262919999,2.855240728658975
"CS[C@@H]1CCC[C@@H](NC(=O)[C@H]2SCCc3sccc32)C1
",3.8689,0.8842467350450001,4.101161194524585
"CCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)cc1
",4.02108,0.62419261098,1.8685460666801263
"C=CC[NH2+]CC(=O)N[C@@H](C)[C@H]1CCCO1
",-0.5805,0.4769062559100001,4.553011998965207
"C[C@@H]([C@H](C)C[NH2+]C1CC1)N(C)Cc1ccccc1
",1.8688,0.7845472096539999,3.897359932526832
"Cc1cc(C)c2nc(N(C[C@@H]3CCCO3)C(=O)CS(=O)(=O)Cc3ccccc3)sc2c1
",4.04014,0.5147284326470001,2.9957737325637144
"CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[NH+]1C[C@H]1CO1
",-0.1959,0.719850629005,4.598548835938626
"c1cncc(-c2ncc(CN3CCC[C@@H](C[NH+]4CCCCCC4)C3)s2)c1
",2.8760000000000003,0.870566929439,3.9198260515072807
"CON(C)C(=O)CN(C)[C@H]1CCCN(c2ccccc2)C1
",1.607,0.7790433436699999,2.7367696378965096
"O=C(Nc1ccc(F)c(Cl)c1)C1CC[NH+](Cc2ccsc2)CC1
",2.9742,0.861616015014,3.364438374372435
"Cc1nccn1Cc1cccc(CNC(=O)Nc2ccc3c(c2)COC3)c1
",3.59172,0.7106000660799999,2.3567631575536967
"Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(N(C)C)c2)c1
",3.16494,0.845489440308,1.8239237130809265
"O=C(C=C1CCSCC1)NCc1cccc(C(=O)NCc2ccco2)c1
",3.2792,0.752849793668,2.6355843477632543
"Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1
",4.87592,0.319322575566,3.209654928451255
"CCN1CC[NH+](CCCNc2ncc([N+](=O)[O-])cc2C)CC1
",0.32062,0.440857380506,3.7551643001147967
"Cc1ccc(/C=C2/C([NH-])=NC(=O)N=C2N)cc1
",2.31992,0.797939580946,3.291761835523044
"CCOc1nnc(CN2CCN(C(=O)c3ccoc3)CC2)s1
",1.4878,0.838435925695,2.5788637418021416
"N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2
",1.79588,0.479174450227,2.624637623039732
"Cc1ccc(C)n1NCCC(C)(C)O
",1.80944,0.775694401611,3.0007720617836138
"Cc1cccc(C)c1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1
",3.67304,0.678488375503,1.9964850217491799
"COc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC(C)C)[C@H]3c2ccc(O)cc2)cc1OC
",4.9361,0.5674484860819999,3.5254475638667433
"COC[C@@H](C)OC(=O)c1nnn(-c2ccc(C)cc2)c1C
",2.0758400000000004,0.7917512901520001,2.6725488133674435
"O=C(Nc1cccc(-c2noc(C3CCC3)n2)c1)Nc1ccc(F)c(Cl)c1
",5.4406,0.606149720792,2.1366951926072506
"CCn1ccnc(NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1=O
",0.626,0.770339359928,4.510475657605938
"O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCN(CCO)CC1
",0.9631,0.820955544993,2.207818543868949
"CCN(CCOC)C[C@H]1CCCC(C)(C)[C@@H]1[NH3+]
",1.3915,0.773771574585,3.960428118475808
"O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1nc(C(F)(F)F)n[n-]1
",4.6156,0.397905133718,3.696031451171821
"CC1(C)CCC[NH+]1[C@@H]1CC[C@@](CO)([NH2+]C2CC2)C1
",-0.5469,0.644330885131,6.225336952446016
"CC[C@](C)(C(=O)[O-])n1nnnc1Cc1cccc(Cl)c1
",0.7924,0.827008383902,3.4272815236534537
"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C
",2.3816,0.6992093297759999,2.7050358119083384
"COc1ccc2oc(C)c(C(=O)Nc3c(C)cccc3C)c2c1
",4.61896,0.7338305577099999,1.9932928979738325
"CC[NH+](C)C[C@@H]1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)C1
",-0.8167,0.638972518436,5.003612189975891
"C[NH+](Cc1cc(Cn2cc[nH+]c2)c2cccnc2c1O)C1CCCCC1
",1.9517,0.7415397484399999,4.705738835686663
"C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CC[NH+](CCCO)CC1
",-1.4179,0.530775812859,4.134271017415111
"CC(C)[C@H](O)CCNC(=O)N[C@H](C)c1ccc(Cl)cc1
",3.1072,0.7458829062669999,2.7431554814135346
"O=C(CCc1ccccc1)N(Cc1ccsc1)C1CC1
",3.8719,0.7632748981659999,1.9945911269564256
"COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)ccc2C)cc1
",3.92252,0.774689223284,2.7749381972869127
"Cn1nnnc1O[C@H]1CCC[C@H]([NH3+])C1
",-0.858,0.702181993196,4.436126169150132
"CCCn1cc[nH+]c1CC[C@@H]1C[C@@H](C)Nc2ccccc21
",3.6327,0.869563447786,4.378468258114627
"C[C@@H](Cc1ccccc1F)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",3.4839,0.881106684875,2.4837366600371773
"C[C@@H]1CCCCN1S(=O)(=O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
",1.2755,0.720642830155,2.9082222635266106
"O=C1CCC(=O)N1C(=O)C(F)(F)F
",0.2243,0.532219983444,2.737481708050783
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc2[nH]ccc2c1
",2.5314,0.8511313833769999,3.1832513644794935
"Cc1ccc(CN(C(=O)COc2c(C)cc(C)cc2C)[C@H]2CCS(=O)(=O)C2)cc1
",3.5149800000000004,0.707655733214,2.7405218385944305
"Cc1ccc(C)n1N[C@@H](c1ccco1)c1[nH+]ccn1C
",2.18364,0.792867161657,4.371880404772334
"Cc1ccc(CC(=O)c2cc(F)c(C)cc2F)cc1
",4.00704,0.7350227333580001,1.8833468725185991
"COc1ccc2c(c1)CCC1=C2N=N[C@H]1c1nc(-c2ccccc2Cl)no1
",5.263,0.6000771662200001,3.286710629641509
"CC[C@@H](NC(=O)C(=O)Nc1cccnc1Cl)c1nc(C)cs1
",2.70592,0.659797771809,2.9201933890140594
"Cc1ccc(NC(=S)N/N=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
",3.66262,0.624876504505,4.01770192890081
"CCOCCC(=O)NCc1sccc1CC
",2.3533,0.744886470111,2.439410013809871
"CCCCNC(=O)C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCCC1
",2.8209,0.6175646079689999,1.9946362911216973
"CCCOc1ccc(CNC(=O)NNC(=O)c2ccccc2Cl)cc1
",3.273,0.679166577822,1.862237585039047
"O=c1n(CCN2CCO[C@H](c3cccc(F)c3)C2)nc2ccccn12
",1.7086,0.730010697788,2.9201692702150748
"COc1ccccc1N1C[C@H](C(=O)OC[C@@H]2CC=CC[C@H]2C)CC1=O
",3.1936,0.5995142863,3.3582805632807977
"CCOC(=O)c1sc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2c1C
",2.91292,0.6149222702830001,2.1973483730650294
"CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
",3.6464,0.8817458806910001,1.5915397343579727
"COc1cccc(CNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1
",3.084,0.737849417552,2.498568742909628
"COc1ccccc1-c1c(C)oc2c(C[NH+]3CCN(CCO)CC3)c(O)ccc2c1=O
",1.17542,0.556653616512,3.4578051022037966
"CCOCCCC(=O)N[C@@H]1CCCC[C@@H]1[NH3+]
",0.4724,0.66369165665,3.6025871357294035
"O=C(Nc1ccc2c(c1)OCCCO2)[C@@H](c1cccc(Br)c1)N1CCCC1
",4.386,0.747574120543,2.685593005493505
"C[C@H]1[C@@H](C)C(=O)CC[NH+]1Cc1ccccc1
",1.0689,0.798170020298,4.446773078725512
"C[C@@H](O)CC[NH+](C)Cc1cnc(Cl)s1
",0.5821,0.7988034632690001,4.954463861457826
"C[NH+]1CCC[C@H]2CN(C(=O)Nc3cccc(CC[NH+]4CCCC4)c3)CC[C@@H]21
",0.4387,0.720237521428,5.127228500950351
"Cc1cc(C)nc(SCC(=O)N2CCC[C@H](C)C2)n1
",2.44404,0.629397602989,2.600604554356794
"Cc1cc(F)cc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1
",1.92582,0.861879174828,2.894191225764484
"Cc1nc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cs1
",2.48932,0.764528267976,2.3087673079762734
"CC(C)[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccccn1
",3.9301,0.876121708995,2.6186740951931267
"CC1(C)NC(=O)N(CCCN2CCc3cc(F)ccc3C2)C1=O
",1.9043,0.86786879532,2.3737787152815244
"CC1=C2C(=O)N=C(CS[C@H](C)C(=O)Nc3nc(-c4ccc(C)cc4)cs3)N=C2S[C@@H]1C
",4.96772,0.617328065389,3.930721992630684
"C=CCO[C@H](C)C(=O)Oc1ccc2c(c1)CCC(=O)N2
",2.0678,0.509579534489,2.9814117234536517
"O=S(=O)(NC1CCCCCC1)c1ccc(F)cc1Br
",3.5893,0.826148177511,2.0177575066594957
"CN(CCOc1ccccc1F)C(=O)c1nccnc1N
",1.3489,0.908386647873,2.2208462279941004
"O=[N+]([O-])c1cnc(N2CCC[C@H]3CCC[C@@H]32)nc1NC1CC1
",2.728,0.676450235582,3.3360714681172783
"O=C([O-])CCC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
",1.771,0.782886994732,2.247486309888956
"CCc1cccc(-n2c(SCC(=O)c3cccc(Br)c3)nnc2N2CCOCC2)c1
",4.4038,0.348278809388,2.3615196560803646
"C[C@](O)(c1cc(F)cc(F)c1)[C@@H]1Cc2ccccc2N1
",3.2091,0.8684134688740001,3.3376611590692127
"Cc1nc2c(c(N3CCCCC3)n1)CCN(C(=O)c1cc([O-])no1)CC2
",1.07792,0.804330908873,2.9665371817713524
"COCCNC(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C
",0.7215,0.7363619212770001,2.849036361302037
"N#CCN1CCC[NH+](Cc2ccc(C#N)cc2)CC1
",0.17246,0.8035363408759999,4.162153692765553
"CCS(=O)(=O)C[C@H](C)NC(=O)C(=O)Nc1ccccc1C
",0.87292,0.8014273430490001,2.622444493549331
"Cn1nnnc1SCCc1ccncc1
",0.9399,0.729697067059,2.2849173845381827
"CC(=O)NCC(=O)NCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
",0.7824,0.848459840034,2.9943496461892707
"C[C@H](N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc([S@](C)=O)cc1
",3.8284,0.7978504084460001,3.2178284073730428
"Cc1nc(C)c(C[S@@](=O)[C@H](C)C(=O)NCc2ccccc2)s1
",2.71354,0.878073484978,3.224494779232393
"Cc1cc(O[C@@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)ccc1Cl
",4.43552,0.627086180222,2.563517089437541
"COC(=O)[C@@H](NC(=O)CC[NH+]1Cc2cc(Cl)ccc2O[C@H](C)C1)C(C)C
",1.2097,0.733204832996,4.2795229552460405
"CCn1cc(C(=O)OCc2ccc(C)cc2C)c(=O)c2ccc(C)nc21
",3.69866,0.654619247157,2.2778506433098133
"Cc1noc(COCC(=O)Nc2nc(-c3ccccc3)ns2)n1
",2.05182,0.7403507886130001,2.4335055594261874
"CC(C)C(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@]12C(=O)N(C)c1ccccc12
",-0.3201,0.7703798277230001,4.677240726790746
"CCCCc1noc([C@H]2CCC[NH2+]2)n1
",0.8105,0.7875068673190001,4.366453450232509
"Cc1ccccc1[C@@H](C)NC(=O)NCCS(=O)(=O)c1ccccc1
",2.82912,0.838622372019,2.3989873100414094
"Cc1c(C(=O)NCC2CCN(C(=O)c3ccco3)CC2)nc2ccc(Cl)cn12
",3.17132,0.7186365300929999,2.4986436985088165
"[NH3+]CCSc1nnc(-c2ccccc2Cl)n1C1CCCC1
",3.0476,0.850503859959,2.7301472774309072
"Cc1cc(CN(C)[C@H](C)Cc2ccsc2)ccc1-n1cncn1
",3.70022,0.673238575574,2.9640050816554315
"CCc1nnsc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2
",2.7528,0.926134669697,2.8731281585785085
"COCCCn1c(-c2ccc(C)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O
",3.26032,0.381807108395,2.3147076982566848
"CC(C)c1nc(NC(=O)NC(C)(C)c2ccc(F)cc2Cl)n(C)n1
",3.7878,0.851598364973,2.8457534770669413
"CC(C)c1nc(NC(=O)NC(c2cccs2)c2cccs2)n(C)n1
",3.9726,0.697052601075,2.809341401275086
"Cc1cccc2cc3c(nc12)OCC[NH+](CCc1ccc2c(c1)OCO2)C3
",2.29192,0.7769739303450001,3.894325955834303
"COc1ccc([C@H](CC(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)NC(C)=O)cc1
",4.81442,0.361281252073,2.800935988294164
"O=C(C[C@H]1CCOc2ccccc21)OC[C@H]1CC(=O)N(C2CC2)C1
",2.4969,0.7781286744429999,3.2869364810934973
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1cccc(OC(F)(F)F)c1
",2.6844,0.8353576243459999,2.583657727840864
"COc1ccccc1[C@H](C)CC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)[C@@H](C)C1
",2.9410000000000003,0.7673602794300001,4.130184473743303
"Cc1nc2c(s1)[C@@H](NCc1cccc(N(C)C)[nH+]1)CCC2
",2.4988200000000003,0.942368351516,4.252592075966914
"COc1ccc(Cl)cc1NC(=O)NCc1cccc(Cn2cncn2)c1
",3.3101,0.683889346594,2.0731667202328907
"COCc1cc(NC2CC[NH2+]CC2)nc(-c2cccc(Cl)c2)n1
",2.0811,0.8828023380419999,3.286066983077164
"CC(C)Oc1ccc([C@]2(O)CS[C@@H](C)C2)cc1
",3.1868,0.882517397968,3.465693065462216
"Cc1oc(-c2ccco2)nc1COc1ccc2nccnc2c1
",3.76522,0.5543338884260001,2.376077329534919
"CCc1nn(CC)c(C[C@H](O)c2ccc(Cl)cn2)c1Cl
",3.4433,0.900187260254,3.0597567684086986
"COc1ccc(C(C)=O)c(OC(=O)Cn2ccc3cc(OC)ccc32)c1
",3.4667,0.37727643389,2.192166686513186
"O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1CCC1
",4.2065,0.833902980644,1.9554375413765293
"O=C(Nc1ccc(F)cc1F)[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12
",1.8181,0.744873957454,4.929325621585741
"Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@]3(CCSC3)C2=O)c1C#N
",1.9799,0.842328846641,3.6853971697639167
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@@H](N3CCNC3=O)C2)cc1
",0.6578,0.7499972679029999,4.408154668063355
"COC(=O)c1sc(NC(=O)c2cc(C#N)cs2)nc1C(C)(C)C
",3.4126800000000004,0.839979985678,2.737000318879541
"COc1cccc2cc(/C=C/C(=O)OCC(=O)N3CCCc4ccccc43)oc12
",3.9772,0.469223009075,2.4314951413014447
"C[C@@H](CCl)CS(=O)(=O)N[C@H]1CCc2ccccc2C1
",2.3382,0.8496032747519999,3.247981130756097
"Clc1ccccc1-c1nnc(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)o1
",3.4713,0.6950805392280001,4.0660165336017595
"CCOc1ncccc1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1
",4.1343,0.7136070230120001,2.1923922979317894
"CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1c[nH]c2ccccc12
",4.6468,0.285952220075,2.2904762576960103
"C[C@H](C#N)C[NH+](C)Cc1nc(COc2ccc(F)cc2)no1
",0.96208,0.836348163887,4.029751794242765
"CCO[C@H]1CCC[NH+](CCC(=O)N2CCOCC2)C1
",-0.6809,0.751735742746,4.349349142367126
"CCC1([C@@H](Cc2ncc[nH]2)[NH2+]C)CCCC1
",1.4844,0.786256802014,4.288174957638929
"COC(=O)C1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
",2.3738,0.80478920379,1.8339555567716916
"CCN(CC[NH3+])[C@H]1CCOC2(CCSCC2)C1
",0.995,0.830101159655,4.856923587101566
"Cc1ccc(C[NH+]2CCC(c3nc(-c4cccnc4)ncc3S(C)(=O)=O)CC2)o1
",1.80602,0.690866699659,3.6382932811134396
"C[C@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1ccccc1Br
",3.4594,0.729727947314,3.4354975819522693
"COC(=O)[C@@H](CSc1cccc(N)c1)NC(C)=O
",1.0386,0.480033904981,2.641324462374381
"CCc1noc([C@H](C)SCc2cccc(NC(C)=O)c2)n1
",3.5848,0.861233048935,2.8486230929160667
"O=[N+]([O-])c1cc(Cl)ccc1O[C@H]1CCC[NH2+]C1
",1.3528,0.663658156943,3.83857349891376
"COc1ccc(-c2nnc(SC3CCS(=O)(=O)CC3)o2)cc1
",2.4145,0.845044762603,2.469325554988956
"CCc1nn(C)c(OC)c1C[NH+]1CCC(COc2ccccc2)CC1
",1.865,0.838933636136,3.4874339284843336
"COc1ccc([C@@H]2CN(C(=O)CCC3CCCCC3)C[C@H]2[NH+](C)C)cc1
",2.4946,0.84580828897,3.647255384771968
"CC[C@H](C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2F)c1
",3.4808,0.686597023004,2.357253714229172
"Cc1[nH]c2ccccc2c1C(=O)C(=O)NCC#CCOc1ccc(F)cc1F
",3.1358200000000003,0.399214578522,2.566384954594504
"Cc1noc(C)c1[C@H](C)NC(=O)NCc1cccs1
",2.9133400000000003,0.896202075618,2.8908068765628894
"CC(C)c1csc(NC(=O)CSc2nncn2C(C)C)n1
",3.1697,0.814172947834,2.550618156241187
"Cc1cnc2c(c1)nc(CCl)n2CCc1cscn1
",3.17772,0.683800793387,2.7576338386294115
"CC[NH2+][C@H](Cc1ncccc1C)c1ccc(CC)o1
",2.41252,0.8654954981399999,3.838246886238748
"Cc1noc(C)c1[C@H](C)CN[C@H]1CCOc2c(F)cccc21
",3.64744,0.911704143734,3.452143853796116
"Cc1oc(CSc2ccncc2N)cc1C(=O)[O-]
",1.22102,0.843743961065,3.067306195222685
"COc1cccc(CCCN2CC[NH2+]CC2)c1
",0.5068,0.821550915157,3.0300721203020937
"C[C@@H](Sc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)C(N)=O
",3.7817,0.644435099892,2.749338129252994
"C#CCOc1ccc2ccccc2c1CN1CCN(CC#N)CC1
",2.49298,0.62628357867,2.4057710457482595
"CCOC(=O)c1[nH]c(C)c(C(C)=O)c1CC
",2.2648200000000003,0.630158028602,2.214904519304376
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(F)ccc2F)C1
",1.1186,0.916233059677,2.86313454560254
"O=c1[nH]c(C[NH+]2CCN(C[C@H](O)COc3ccc(F)cc3)CC2)nc2ccccc12
",0.2026,0.528588281592,3.697909199148265
"N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F
",4.302980000000002,0.494535857444,2.180040871874933
"COc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(C(C)(C)C)cc2)cc1
",2.7592,0.481758593249,2.0299136541457123
"CN1CCOc2c1ccc1c(Cl)nccc21
",2.7168,0.652619846365,2.579858174344988
"Cn1nc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(Cl)c4)n3)C2)ccc1=O
",3.5155,0.64937619389,2.8533129414674616
"O=C(c1ccc(OC2CCCC2)cc1)N(C1CC1)[C@H]1CCS(=O)(=O)C1
",2.7997,0.801842923976,2.8080357805521228
"Cc1nc2c(s1)[C@@H](OC(=O)Cc1c(F)cccc1F)CCC2
",3.89302,0.778144113761,3.18204876061232
"Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)/C=C/c3ccco3)cc2)cc1
",4.03192,0.34366714722400005,2.2508784307386107
"[NH3+][C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nnc2ccncn12
",0.2483,0.7814036838480001,5.204462786686885
"CCN(CCNC(=O)COC)c1cccc(C)c1
",1.58392,0.805803805545,2.0009058875303762
"O=C(c1ccc(F)cc1)N1CCC2(CC1)OC[C@@H](C(=O)N1CCCC1)N2C(=O)c1cccc(F)c1
",3.0607,0.665248194061,3.405287743089584
"Cc1cc(Oc2cccc(CC[NH3+])c2)ncn1
",1.36172,0.871581508206,2.801328120302095
"O=C(CSCc1ccccn1)NC[C@@H]1CCS(=O)(=O)C1
",0.8657,0.855930091729,2.8536714978897435
"Cc1ccc([C@H](CNC(=O)NNc2cccc(C#N)c2)[NH+](C)C)cc1
",1.3786,0.607208132086,3.536306614788309
"CC(C)n1nc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O
",3.10138,0.7879806622259999,2.076526401011808
"CC[NH+]1CC[C@@H](N(C)Cc2cn(CCC#N)nc2-c2ccccc2)[C@H](C)C1
",2.20878,0.8196137525309999,4.424691544236179
"CC(C)C[C@H]1COCCN1C(=O)C1CCN(C(=O)c2ccoc2)CC1
",2.4053,0.838361952297,2.9743378390569983
"NC(=O)NCc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1
",3.4168,0.58078677753,1.8794468609019803
"C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
",4.17552,0.570398714638,2.3572878877603536
"COc1ccc([C@H](NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(C)C)cc1
",3.0738,0.722179763502,3.10020421904576
"C[NH+](Cc1ccoc1)Cc1ccc(C(=O)NN)cn1
",-0.507,0.399645828266,4.0555391939310566
"O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1N=C(c2ccco2)C[C@@H]1c1ccco1
",4.9975,0.342107849735,3.2562399360648846
"COc1cc(/C=C2/SC(N3CCCCC3)=NC2=O)ccc1OCCC(C)C
",4.5763,0.6385368456989999,2.343734753046814
"CNS(=O)(=O)c1ccc(C(=O)NCc2cccs2)o1
",1.1792,0.8783266371969999,2.310880583582573
"COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)[NH+]1CCc2n[nH]cc2C1
",0.3449,0.633335126728,4.262577359539146
"C[NH2+][C@@H]1[C@H](Oc2cc(C)cc(C)c2C)CCC1(C)C
",2.74106,0.885676992829,4.066047603905588
"CO[C@@]1(C)C[C@@H](NC(=O)N(CCO)CCc2ccccc2)C1(C)C
",2.4366,0.80480208361,3.448904191643819
"Cc1cc(C[NH2+]Cc2c(C)nc3sccn23)cc(C)c1F
",2.72376,0.786036442489,3.5759739985286494
"CC(C)OCC[C@@H]1CCCC[NH+]1Cc1ccc(C#N)o1
",1.90378,0.869069562999,4.840978423383844
"Brc1cncc(-c2noc(CNc3ccccc3)n2)c1
",3.5062,0.774625221045,2.146066512470968
"COc1ccccc1C[NH2+][C@@H](C)c1nc2ccccc2n1C
",2.4065,0.7856843135799999,3.2468352193149066
"CCCn1ccc2cc(NC(=O)C(=O)N(C)Cc3ccccc3F)ccc21
",3.7875,0.6768618608560001,2.293954706777292
"Cc1cnc2c(c1)nc(N)n2[C@@H]1CCC(=O)NC1
",0.7730199999999999,0.7896551991069999,3.285429809128467
"COC[C@H](Nc1cc(C#N)cc([N+](=O)[O-])c1C)C(N)=O
",0.6871,0.591058409811,3.1014949185604337
"COc1ncccc1CNC(=O)N[C@@H](C)c1cnn(-c2ccc(F)cc2)c1C
",3.2838199999999995,0.6728732931199999,2.7457429427485263
"Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
",2.02502,0.87492412124,2.0890334339788406
"Cc1ccc(-n2nc(C)cc2NC(=O)[C@H]2Oc3ccccc3[C@H]2C)nn1
",2.78234,0.78148161425,3.388541871258453
"N#Cc1ccc(COC(=O)CCc2nc(-c3ncccn3)no2)cc1
",2.07428,0.631471568575,2.343651657672956
"Cc1cc(NC(=O)Cc2nnc(-c3ccsc3)o2)ccc1F
",3.42682,0.783797701001,2.291868412131812
"Cc1cccc(C)c1Oc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
",4.15424,0.680592248802,3.2348327236493053
"N#Cc1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccnc2)c1
",3.38688,0.620155944784,2.111740163021455
"CC(C)CC(=O)NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",2.9348,0.898466935842,2.1318022610035943
"Cc1ccccc1CNC(=O)c1cc(C)c(C#CCO)s1
",2.6387400000000003,0.853181567105,2.5453437508102663
"CCNC(=O)C[C@H](C[NH3+])N1CC[C@H]([NH+]2CCCC2)C1
",-2.1239,0.548336536086,5.330232219290204
"COc1ccccc1N(C(C)=O)c1nc(COc2ccc(C#N)cc2)cs1
",4.286980000000002,0.6124507504819999,2.296364723076783
"COC(=O)c1cccn1C1CCN(C(=O)c2cccnc2OC)CC1
",2.1556,0.798234408425,2.3567305427855256
"COc1ccc2sc(C(=O)Nc3ccc4c(c3)COC4)c(C)c2c1
",4.50082,0.73074564493,2.2896207638562402
"C=CCNC(=O)[C@@H]1CC(c2ccc(OC)c(OC)c2)=NO1
",1.499,0.8138937463689999,2.808713314558828
"C[C@H](C1CC1)N(C)C(=O)c1c[nH]c2cccc(F)c12
",3.1775,0.890630365184,2.904188109118431
"COC(=O)Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1
",4.2605,0.641363132383,2.6359525386589446
"Cc1nn2c(S(=O)(=O)[N-]c3ccc(F)cc3)c(C(C)C)nc2s1
",3.75582,0.6944241485089999,3.623124388358448
"C[C@@H](NC(=O)N1CCCC[C@H]([NH+]2CCCC2)C1)c1ccc(Cl)s1
",2.7053,0.8541039546100001,4.397288083704554
"C[C@H](CCc1ccccc1F)C(=O)N1CSC[C@@H]1C(=O)N1CCCC1
",2.9183,0.79963765163,3.1720351619964986
"[NH2+]=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccc(Cl)cc1Cl
",3.3051,0.7157853096179999,2.5886320806661414
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O
",1.9612,0.8729476685709999,3.1458457582625217
"Cc1cnc(Cl)nc1Nc1cccc(I)c1
",3.78662,0.644685022786,2.320668475348331
"CCNC(=O)N1CC[C@H]([NH2+][C@@H](C)CCC2CCCCC2)C1
",2.1026,0.7777725527860001,3.984280742351702
"CC[NH2+][C@@]1(C(=O)OCC)CCC[C@@H](n2cncn2)C1
",0.2784,0.796013498121,4.492847603905588
"Cn1cc([C@@H](O)CN2CCN(c3ccccc3)CC2)c2ccccc21
",3.0339,0.786351092474,2.513833969898952
"Cc1ccc(C)n1-c1ccccc1S[C@H](C)C(=O)[O-]
",2.32464,0.804853748332,3.1974523103018644
"O=C(CCn1c(=O)oc2ccccc21)Nc1ccccc1SCC(F)(F)F
",4.2777,0.6062090452560001,2.359015233093082
"Cc1ccc(NC(=O)C2CCCC2)c(OC[C@H]2CCCO2)c1
",3.68152,0.877707681375,2.438769216567655
"COCCn1c(-c2ccccc2C(=O)OC)nc2ccccc21
",3.1363,0.670294054003,1.9570733394073996
"CCn1nc(C(=O)NCCC[NH+](C)C)c(=O)c2ccccc21
",-0.3192,0.7443540526350001,3.0852434076281186
"O=c1[nH]c(-c2ccncc2)nc2scc(-c3ccco3)c12
",3.3066,0.604777772695,2.473836920680309
"COCCN1[C@H](C)CN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)C[C@H]1C
",-0.1974,0.759559536287,4.607907031724805
"Cc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)n(-c2ccccc2)n1
",2.47742,0.400306479533,2.2971429658866054
"CCN(CC)c1ccc(C(=O)Nc2cccc(COC)c2)cc1
",3.9315,0.813612019274,1.8159740925004595
"O=C(/C=C\c1ccco1)Nc1cccc(Oc2ncccn2)c1
",3.5138,0.713088455753,2.275106288810937
"COc1ccc(OCCN(C)C(=O)C(=O)Nc2ccc(C)cc2)cc1
",2.47952,0.8184521577889999,1.9090156317810385
"CN(C(=O)NCCCOCc1ccco1)C1CCCCC1
",3.1604,0.774912900088,2.3094148688558764
"CC(C)C[C@]1(C)CC(=O)N(Cc2ncc(-c3ccccc3Cl)o2)C1=O
",4.3063,0.714480912703,3.1784459458919887
"O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1
",4.314,0.585993163294,3.375738589830428
"CCn1c(C2CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)nn(CCOC)c1=O
",2.2705,0.545530381946,2.6452003506090382
"Cc1csc([C@@H](C#N)C(=O)c2cnn(C(C)C)c2C)n1
",3.02742,0.801753527534,3.3689214304133603
"O=C(Nc1nc2c(s1)CCCC2)[C@@H]1CCCN(C(=O)NC2CC2)C1
",2.5444,0.8798017710789999,2.789632864875932
"CCC(=O)N1CSC[C@H]1C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
",2.2388,0.871212186023,3.6330328643322174
"CN(C)[C@H](C(=O)N1CC[NH+](CC2CC[NH+](C)CC2)CC1)c1ccc(F)cc1
",-0.9198,0.728767439883,4.808530652190578
"CCCNc1c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(=O)oc2ccccc12
",2.8606,0.448385161794,2.59799491185907
"CC(C)C(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21
",0.5474,0.8210834688199999,3.278193481431828
"Cc1ccc(CNc2ncnc(N3CCCCC3)c2[N+](=O)[O-])cc1
",3.2956199999999995,0.658294515848,2.147741834090352
"CC[C@@H](C)N(Cc1sccc1C)C(=O)CCc1ccncc1
",4.21142,0.7358872997600001,2.822624939272368
"O=C(CSc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1Cl
",3.3508,0.60312012749,2.3270666207920283
"COc1ccc(-c2nnc(NC(=O)c3ccc(C(C)=O)cc3)o2)cc1
",3.2001,0.7078066945389999,1.8918605536197628
"Cc1cc(C)c(OCC(=O)N/N=C/c2ccc3cccnc3c2)c(C)c1
",3.68916,0.549898657729,2.216319510253681
"COc1ccc([C@@H](NC(=O)c2ccc(NC(C)=O)cc2)C2CCOCC2)cc1
",3.5513,0.781927875971,2.498809846351252
"C[C@@H](CC(=O)N1CC[NH2+]CC1)CC(C)(C)C
",0.8544,0.774413546645,4.1695284693446135
"CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H](C)c1cccc(C#N)c1
",3.58178,0.713063396683,2.7016458529883227
"Cc1oc2c(N)cc(NC(=O)OC(C)(C)C)cc2c1C
",3.97884,0.74532573824,2.4851741408195953
"C[C@H](CC(=O)N1CCC[C@@]2(CNC(=O)c3ccccc3O2)C1)n1ccnc1
",2.0178,0.903686001603,4.057323551126617
"CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc(C)c1C
",3.69824,0.7838565919580001,1.9407097270669416
"Cc1ccc(C(=O)Cn2nnc(-c3ccccc3)n2)s1
",2.59292,0.6890548245579999,2.178169641545285
"Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2
",2.88374,0.7148569570219999,2.4530270188593524
"C[C@H](NC(=O)c1ccco1)c1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1C
",3.5213,0.7014068001010001,3.0250582065547515
"CC[NH2+][C@H](c1ccc(Cl)cc1F)[C@@H]1CCCO1
",2.2825,0.882737896396,4.05055466529855
"Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1
",3.20222,0.751039610571,2.3177704278893447
"COc1ccc(NC(=O)c2ccc(-c3cc(N4CCOCC4)ncn3)cc2)c(OC)c1
",3.2497,0.6445410046600001,2.1467590882177827
"O=C(/C=C/c1ccc(Br)s1)NCc1ccccc1Cl
",4.4936,0.768318649771,2.1564515076270805
"O=S(=O)(NCCc1ccco1)c1ccc(Cl)s1
",2.5155,0.919393815531,2.2707810049174797
"C[C@@H](C1CC1)N(C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1)C1CC1
",2.4404,0.7799582730689999,4.6015273919728985
"Cc1ccc(NCc2ccc(N3CCOCC3)cc2)nn1
",2.23372,0.935119412587,2.072307392144328
"Cc1ccc2ncnc(NCCc3nc4ccccc4[nH]3)c2c1
",3.46912,0.592475969349,2.1576868317973634
"Cc1ccccc1CN(C)C(=O)CO/N=C(\N)c1ccc(N(C)C)cc1
",2.35652,0.471089765442,2.2808083356175075
"C[C@H](Sc1nnnn1C1CC1)C1=NC(=O)C2=C(c3ccccc3)CSC2=N1
",3.0264,0.7144865237610001,3.78859530494673
"CC(=O)c1ccnc(OC2C[C@H](C)C[C@@H](C)C2)c1
",3.4877,0.750436965421,3.1217177786806776
"Cc1cccc(OCC(=O)NNC(=O)c2ccccc2I)c1
",2.43962,0.601228743131,1.897537501107351
"Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1ccc(Cl)cc1
",3.89362,0.5409487196720001,2.0410662143296143
"Cc1n[nH]c(C)c1CCC(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
",2.41154,0.7369879414589999,2.6197587386205434
"CC(C)C(=O)NCc1ccc2c(c1)CCCN2C
",2.3412,0.888545875262,2.0377726567611454
"CC[C@@H]([NH2+][C@@H](C)c1nc2cc(Cl)ccc2n1C)C(=O)N1CCOCC1
",1.4885,0.88118442035,3.8788127537005694
"CCCC(=O)N1CSC[C@@H]1C(=O)N(C)c1cccnc1N(C)C
",1.812,0.8264341406919999,3.3107725142228617
"COc1ccc(N2C(=O)N=C([O-])[C@@]3(Cc4ccccc4N4CC[NH+](C)C[C@@H]43)C2=O)cc1
",-0.1334,0.754050379816,5.026878300975858
"Cc1c(S(=O)(=O)CCNC(=O)NCc2ccc(Cl)cc2)c2ccccc2n1C
",3.41322,0.629045622885,2.301050739928934
"CC(=O)c1cc2c(N)c(C(=O)Nc3cccc4nsnc34)sc2nc1C
",3.64652,0.50874745481,2.6400707961022274
"CC[NH2+][C@@H](Cc1cnn(C)c1)[C@H]1CN2CCC[C@@H]2CO1
",-0.2223,0.8373682512010001,4.610172069856151
"Cc1ccccc1Cc1noc(CNc2ccc(F)c(C(N)=O)c2)n1
",2.81892,0.7146756855580001,2.257718841810446
"Cc1nc2sccn2c1C[NH+](CCC1CCCCC1)CC(N)=O
",1.54482,0.8135823421520001,4.092154032704381
"Cc1cccc(O[C@H](C)C(=O)N(C)[C@H](C)c2ccc([S@](C)=O)cc2)c1
",3.71932,0.767309855084,3.2687166540334602
"Cn1c(-c2ccc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)cc2)nc2ccccc21
",3.7463,0.7622762642540001,3.926136518404096
"Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)N[C@@H]1CCc2ccccc21
",3.99302,0.79696187486,2.690204632676039
"Brc1cccc(CSc2ncc(-c3ccccc3)nn2)c1
",4.5934,0.611290602333,2.0887016849482976
"CCC(CC)(CNC(=O)N[C@H](C)c1ccncc1)S(C)(=O)=O
",2.0452,0.805723513003,3.3210699743903405
"COc1ccccc1OCC(=O)N1CCCC[C@@H]1c1nc(-c2ccsc2)cc(=O)[nH]1
",3.6396,0.634770311866,2.9786301540554265
"CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)N(C)C)c1C
",3.19592,0.754544268301,2.1067609460319097
"CCc1cc(Br)cc(C)c1Br
",4.08242,0.698649169345,2.2656104158728265
"C=CCC[C@@H](C)[NH+]1CCN(c2ccc(O)cc2)CC1
",1.4518,0.793260037503,4.059652014443877
"CCCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@H](C#N)C(C)(C)C)c1C
",3.8665,0.610052435585,3.3353913700330637
"Cc1cccc(Cn2nccc2NC(=O)COc2ccc(Br)cc2C=O)c1
",3.83232,0.562827979252,2.261467020779081
"COC(=O)[C@H]1Cc2ccccc2N1C(=O)Cc1csc(Cc2ccccc2)n1
",3.4073,0.612058972904,2.753761897633304
"O=c1cc(CN2CCCSc3ccc(Cl)cc32)nc2ccccn12
",3.8503,0.6757265570819999,2.528645771022985
"O=C([O-])C1(CCc2ccc3c(c2)CCO3)CCCCCC1
",2.6446,0.79711994479,2.7431172648205684
"C[C@@H]1C[C@@H](C)CN(C(=O)CSCC(=O)Nc2ccccc2)C1
",2.8628,0.900570020764,2.6939083699251487
"C[C@@H](CO)NC(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
",2.3934,0.806522985422,2.7134626241129745
"Cc1[nH]ncc1CCCNC(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",2.85402,0.7037657675300001,3.878989848404364
"Cc1nn(C)c(C[C@H](CBr)c2ccccc2F)c1Cl
",4.24222,0.727302838721,3.0262845588225744
"CC(C)[NH+](CC1CC[NH2+]CC1)C[C@@H](C)c1ccccc1
",1.0568,0.785690186094,5.015228625812994
"O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",3.8424,0.826435743477,3.779537060914219
"CCc1ccccc1NC(=O)c1cnc2scc(-c3ccc(F)cc3)n2c1=O
",4.3768,0.536062824086,2.2994321600472785
"C[NH+]1CCCN(CCOc2cccc(C#N)c2)CC1
",0.15748,0.859698469356,3.716811035422897
"C#CCn1cc(CN(C)Cc2ccc(F)c(C(F)(F)F)c2)cn1
",3.3062,0.610270217903,2.661966146600207
"CCOc1cccc2sc(NC(=O)[C@H](C)c3nn(CC)c(=O)c4ccccc34)nc12
",4.167,0.484449779607,2.917692940761622
"CCOc1cc2c(cc1C[NH+]1CCC[C@@H](Cc3[nH+]ccn3C)C1)O[C@H](C)C2
",1.5989,0.845499669648,5.318803701309875
"CCOc1ccccc1[C@H]1C(C#N)=C(N)OC2=C1[C@@H](C)N=N2
",2.95888,0.918703174519,3.8515450944909055
"COc1ccccc1-n1nnc(C(=O)[O-])c1-c1ccc(Cl)cc1
",1.9598,0.7351100161949999,2.404929832145431
"COc1ccc(-c2nn(-c3ccccc3C)cc2C[NH+](C)Cc2nccn2C)cc1F
",2.94382,0.495626902163,3.6011480332630152
"C[C@@H](OC(=O)c1ccc(C(=O)N(C)C)cc1)[C@H]1CCOC1
",1.9702,0.800213407773,2.9431311402296867
"CC[NH2+][C@H](Cc1nc2ccccc2n1CC)c1ccco1
",2.5163,0.754762551902,3.5519943584385403
"Cc1nc([C@@H]2CCCN2C(=O)c2nccc3ccccc23)ncc1C(=O)N1CCOCC1
",2.7829200000000003,0.629905932836,3.0325189076080985
"Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1C1CCCCC1
",4.21102,0.7926893193510001,2.484114470227105
"CNC(=O)CN1CCN(C(=O)c2cc(C(C)C)nc3onc(C)c23)CC1
",1.15842,0.891823044791,2.486346797155969
"COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
",3.15622,0.5829703979990001,2.2321599278719884
"O=C(NCc1nnc(-c2ccncc2)o1)c1ccccc1
",2.0616,0.794315173771,1.9221882854445769
"CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c1c(=O)n(C)c(=O)n2C
",1.7941,0.487792005189,2.413970904427209
"Nc1c(NCCCC(=O)NC2CC2)ccc2ncccc12
",2.2877,0.562429471069,2.1552205435090936
"CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCCCC1
",3.88534,0.721184408927,2.2320915683313007
"CCC[C@H]1CCC(=O)[C@H](C[C@@H]2CCCCO2)C1
",3.7311,0.72433627468,3.5472074175568253
"Cc1ncn(C[C@@H](C)[NH2+][C@H](C)C[NH+]2CCCCC2)c1C
",-0.09086,0.773914638657,5.403470225003279
"CCc1ccsc1[C@H](O)[C@H](C)c1ccccn1
",3.5426,0.874887786916,3.37792293452932
"CC(=O)c1cc([N+](=O)[O-])ccc1SC[C@@H](O)CO
",1.2427,0.353392501183,2.819167535372811
"Cc1ccccc1NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1
",3.5319199999999995,0.70817904979,2.8831577040860505
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1
",4.3975800000000005,0.751023979297,3.2249641499513797
"Cc1cccc(NC(=O)[C@H](C)Sc2nc3ccc(C)cc3[nH]2)c1
",4.29904,0.674229014041,2.449447340934613
"C[C@H](CSc1ccc(F)c(F)c1)/C(N)=N/O
",2.4394,0.281829735419,2.9824332993982825
"O=C(COc1ccc(Cl)cc1Cl)NNC(=O)Cn1ccc2ccccc21
",3.1745,0.646194609625,2.089290404224576
"COc1ccccc1OCC(=O)Nc1ccc2c(=O)c3cc(C)c(C)cc3oc2c1
",4.58914,0.471557364339,2.095618286131856
"CCC[NH2+][C@@H](C(C)C)[C@@H]1CCO[C@H](C(C)C)C1
",2.4356,0.760267056376,4.773792790568906
"CS(=O)(=O)c1ccc(-n2nnc(C(=O)[O-])c2-c2cc(F)cc(F)c2)cc1
",0.9795,0.679780194935,2.7005746682285583
"COc1cccc2c1OCCCN(C(=O)c1cc(-c3ccc(C)o3)n[nH]1)C2
",3.41162,0.751725929252,2.5897608730806247
"Cc1cc(C)cc(NC(=O)CS[C@@H](C)[C@H](C)O)c1
",2.74444,0.857638128987,3.00315350944991
"Cc1cnc(N[C@@H](C)c2ccc(N3CCCC3=O)cc2)c([N+](=O)[O-])c1
",3.59812,0.646824373759,2.771638922480616
"O=S(=O)(/C=C/c1ccccc1Cl)N1CCCC[C@H]1C1OCCO1
",2.8679,0.824713692562,3.140499487249836
"[NH3+]C[C@@]1([C@H](O)c2cccnc2)CCc2ccccc2C1
",1.5322,0.89580444067,3.73760066266906
"CCOCc1ccc(NC(=O)c2cncc(C(=O)OC)c2)cc1
",2.657,0.826366377288,1.9077229682401065
"Cc1noc(-c2ccnc(NCc3ccnc(OCC(F)F)c3)c2)n1
",3.09102,0.693945609735,2.7020031592535645
"Cc1ccc(OCc2cc(C(=O)N3CCC([C@@H](O)C(C)C)CC3)no2)cc1C
",3.73954,0.794865178914,2.8880822132151582
"C[NH2+]C1CCC([NH+](C)Cc2ccc(Br)s2)CC1
",1.0297,0.838686394433,5.368662921990685
"CCn1cc(-c2nnc(SCc3ccccc3Cl)n2C)cn1
",3.6442,0.651127951316,2.2916991813625813
"C[C@H]([NH2+][C@@H](C)C1CC[NH+](C)CC1)C(=O)Nc1ccccc1
",-0.1098,0.718123381801,4.745297039613762
"Nc1nn(-c2cc(Cl)ccc2Cl)nc1C(=O)[O-]
",0.5198,0.876107090827,3.0406859798338672
"O=C1CC2(CCC2)Nc2cc(Cl)c(Cl)cc2N1
",3.6702,0.735076450822,3.189094366344204
"Cc1ccccc1Cn1c(C)c(N2CCOCC2)c(C)c1C(=O)N1CCOCC1
",2.77066,0.7914704131970001,2.4556532440420766
"O=C(NCCCn1cc[nH+]c1)[C@H]1CC=CCC1
",1.1648,0.610610355018,4.0839582681445314
"Cn1cc2c(n1)[C@@H](C(=O)NCCc1c[nH]c3ccc(F)cc13)CN(Cc1cccnc1)C2
",2.8938,0.487168514695,3.3004181631912264
"COC(=O)[C@H]1C(=O)/C(=C(/C)N2CCCC2)C(=O)CC1(C)C
",1.7135,0.338190643966,3.2867953177251548
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C[C@@H](C)c1ccccc1F
",4.48304,0.6203836657440001,2.709226999169731
"COc1ccccc1N1C[C@@H](C(=O)NN)CC1=O
",0.038,0.462321721048,2.4493938815266585
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3C(=O)CSc4ncccc43)cc2)CC1
",4.64472,0.507046538444,2.4335690045109293
"COc1ccc(/C=N/N2[C@@H](S)NN[C@@H]2[C@@H]2C=C(c3ccccc3)N=N2)c(OC)c1OC
",2.8711,0.449556164455,4.403448306979576
"NC1=NC(=O)[C@@H](CC(=O)NCCCCC2CCCC2)S1
",1.8099,0.706760454149,2.8896229148937924
"O=C(NCc1ccon1)c1cc2ccccc2[nH]1
",2.0859,0.740221419368,2.2948311008830604
"CCNC(=O)NNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1
",1.8102,0.724943485095,3.217747065813813
"COc1ccc([C@H](CNC(=O)N2CCC[C@@H](C)CC2)[NH+](C)C)cc1
",1.7124,0.8678521695460001,3.603144208343536
"COC(=O)[C@@H](NC(=O)CCC(F)(F)F)c1ccc(F)cc1F
",2.6376,0.666520780869,2.805771520944312
"C[C@H]1CN(C[C@H](O)Cn2c(-c3ccccc3)noc2=O)C(C)(C)CO1
",1.3635,0.889175844844,3.6388984679862846
"Cc1cccc(C(=O)Nc2ccc(Br)cc2F)c1
",4.14892,0.8528305793950001,1.5806501952226846
"Cc1cccc(OC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C
",2.77254,0.4830451635,3.1912326521224417
"Cc1nc(COc2ccc(C[NH+]3C[C@H]4CCCC[C@@H]4C3)cc2)no1
",2.1619200000000003,0.91684392494,4.088692352778456
"C[C@H](CO[C@@H]1CCOC1)NC(=O)NCC(C)(C)c1ccncc1
",1.8524,0.809079424186,3.3873950014022425
"CC1CCN(C(=O)c2ccccc2NC(=O)N2CCC[C@H]2c2ccccc2)CC1
",4.9277,0.7721999278049999,2.471744915517508
"C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21
",4.0784,0.71190077124,2.473926425781544
"C[C@H](CC1CCOCC1)[NH2+][C@H](CO)CC(C)(C)C
",1.5521,0.766179172648,4.368922406624163
"NC(=O)c1cccc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)n1
",2.1456,0.8754710744670001,2.5696621554278334
"CN(Cc1ccccc1Br)C(=O)[C@H]1Cc2cc(F)ccc2O1
",3.5503,0.8139940004170001,2.6628224578827897
"CC(C)COC(=O)N1CCC[C@@H]1C(=O)Nc1ccc2c(c1)OCO2
",2.6108,0.91303750189,2.5810089518324557
"CCn1cnnc1-c1cccc(NC(=O)c2c[nH]nc2-c2ccccc2)c1
",3.6074,0.555893105207,2.57327143408729
"C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC[C@@H]1c1ccsc1
",1.6555,0.773268014313,4.616428991735628
"CC(C)OCC[NH+]1CCN(Cc2nc3ccccc3n2C)CC1
",0.6988,0.866554431616,3.470269143603204
"Cc1nnnn1/C(=C\c1ccccc1)C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",0.30552,0.7936644047399999,4.668933202152581
"CC(C)[C@@H](C)NC(=O)Cn1c(=S)[nH]c2ccccc2c1=O
",2.21979,0.8534873289489999,2.6181645051167117
"CCC[C@H]1CCCN(c2ccc(C#N)c(N)c2)CC1
",3.54708,0.822480820798,2.677413552905413
"COCC[NH+]1CCC(NCc2cccc(Br)c2OC)CC1
",1.241,0.779140996565,3.6067013127398617
"CC(C)c1ccc(N2Cc3ccc(NC(=O)c4cnns4)cc3C2)cc1
",4.434,0.7117637583580001,2.433041181771354
"CCNC(=O)[C@H]1C[NH2+]CCN1[C@@H]1CCO[C@]2(CCSC2)C1
",-0.5752,0.76226961073,5.435567461185203
"CCc1nn(C)c(OC)c1CNC(=O)NCC(C)(C)[NH+]1C[C@H](C)C[C@@H](C)C1
",1.1297,0.672527537124,4.535151597983054
"C[C@@H](NC(=O)N1C[C@H]2CCCC[C@@H]2C1)c1ccc(S(C)(=O)=O)c(F)c1
",3.1218,0.879685912289,3.2767088830320823
"CCCOc1ccc(NC(=O)CNC(C)=O)cc1Cl
",2.2034,0.8438453145010001,1.7837078192641618
"CCC(C)(C)c1nnc(NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)s1
",4.6592,0.569107530021,2.1385576044480534
"N#Cc1cc(N[C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)ccc1F
",2.00378,0.890044523862,4.44914130062538
"C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(-c2ccc(Cl)s2)on1
",3.3059,0.8344154043009999,3.502151798414284
"C[C@@H](Cc1ccc(F)cc1)NCc1cc(F)cc(Br)c1
",4.4481,0.811508635209,2.4013444157613453
"CCn1nccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",3.3028,0.79961197314,3.496525310524936
"Cc1ccccc1-n1nc([C@H]2CCCO2)c(C#N)c1N
",2.4861,0.906468900422,3.019388097080028
"C[C@H]1Cc2ccccc2N(C(=O)NC2CC2)C1
",2.5572,0.7881322605969999,2.5760465758368376
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(Cc1ccsc1)C1CC1
",1.2109,0.8833471115620001,4.269254810354886
"CN1CCN(CCCn2cnc3c(N)ncnc32)C1=O
",0.166,0.879911670096,2.6369352285898184
"C[C@@H]1CCN(C(=O)Nc2ccccc2-c2ccncc2)C[C@@H]1O
",2.9832,0.8868941431119999,2.870422349438821
"COc1ccc2c(c1)=C(CCNC(=O)/C=C1/CS[C@H](c3ccc(Cl)cc3)N1)C[NH+]=2
",0.6385,0.601524553872,4.280646014418606
"C[C@H]1C[C@H]1COC(=O)c1ccnc(C2CC2)n1
",2.1668,0.748871943543,3.275379153841921
"CCOC(=O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])NC(=S)N[C@]1(O)C(F)(F)F
",1.5438,0.308440896609,3.7037312834762903
"COc1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1C
",3.2857199999999995,0.7624649876340001,2.0336675259212478
"C[C@H]1CCc2c(sc3ncnc(SCC(=O)NCc4ccccc4)c23)C1
",4.2246,0.50808728057,2.700824868075328
"CCn1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)c2ccccc2c1=O
",2.1565,0.641497577079,2.754150168800809
"O=C(N[C@@H]1CC[NH2+]C2(CCC2)C1)c1ccncc1Cl
",1.1133,0.863817589828,4.369155085363235
"Cc1cc(NC(=O)N(C)[C@H]2CC[NH+](C)[C@H](C)C2)c2ncccc2c1
",2.07252,0.890966290122,4.2844368792386085
"CCOc1ccccc1S(=O)(=O)N1CCC(Cn2cc[nH+]c2)CC1
",1.8018,0.803475477441,3.1255090581706195
"Cc1nc2cc(NC(=O)c3ccc(CNC(N)=O)cc3)ccc2o1
",2.55682,0.683220710785,2.0241137994651304
"CCn1cc(C(=O)C(=O)Nc2c(C)cc(Br)cc2C)cn1
",3.10374,0.6721665547329999,2.436356980756056
"O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1
",2.9338,0.386610585365,3.9880919977020484
"NC(=O)CONC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1
",1.126,0.7472259546100001,3.4669482646632117
"C[C@H]1OCC[C@@H]1C(=O)NNc1ccc(OC(F)(F)F)cc1
",2.4533,0.838587996058,3.2721945354551503
"CC[C@H]1CN(C(=O)CCNC(=O)c2ccco2)CC[C@@H]1c1ccccc1
",3.4418,0.846099425439,2.929327842152423
"COC(=O)C1(c2nnc(C)n2C)CC1
",0.32812,0.652478511312,2.8989017915133433
"CCN1CC(=O)Nc2cc(C(=O)NC[C@H](C)c3cccc(C)c3)ccc21
",3.30692,0.853495681761,2.7907262379383404
"Cc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cc(C)ccc4C)nc3s2)cc1
",4.06496,0.502808156923,2.322178829118279
"C[C@@H](Cc1cccs1)[NH+](C)C[C@H](O)c1ccc(N)cc1
",1.5096,0.713485809807,4.156240069098288
"O=C(CC[NH2+]Cc1ccc[nH]1)NC1CC1
",-0.2532,0.57336652823,3.668064066925563
"O=C(NCCOc1ccccc1C(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
",2.3204,0.548639556999,3.374052359893477
"CCOc1cc2c(cc1NC(=O)c1cnn(C(C)C)c1C)O[C@H](C)C2
",3.74682,0.871839972429,2.9418051432164014
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC[NH+](C(C)C)C1CC1
",-0.79588,0.622972416713,4.068308711447838
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)N[C@H](CCO)c1cccs1
",2.4754,0.6950394123260001,3.7159556373060965
"O=C(Nc1cnn(C[C@@H]2CCCO2)c1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",0.593,0.845121752969,4.881154197787066
"Cc1cc(NC(=O)C[C@H](C)NC(=O)c2ccccc2)ccn1
",2.5371200000000003,0.889054195642,2.327834864830681
"C[C@@H]1C[C@@H]([NH+]2C[C@H](O)[C@H](O)C2)CC(C)(C)C1
",-0.1785,0.601843466035,5.554144303249835
"C[NH2+][C@H]1[C@H](CN2CCc3sccc3C2)CCCC1(C)C
",2.4943,0.906518100395,4.17981243148101
"COc1ccc(NC(=O)C(=O)NCC2CCN(c3ncccn3)CC2)cc1
",1.4565,0.7825553297110001,2.1214946008912747
"O=C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1
",3.9577,0.8445297314899999,1.4290686822763323
"CCOC(=O)[C@H]1CCCN(c2ncnc(Nc3cccc(Cl)c3)c2N)C1
",3.2353,0.762313317803,2.7192365104869705
"O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN21
",3.9995,0.63758456428,3.792983286861193
"CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C(C)C)n2CCOC
",2.6092,0.748890644216,2.4230509858081994
"Cn1c(CCC(=O)N2CCC[C@](O)(C[NH+](C)C)C2)nc2cccnc21
",-0.6011,0.789718353294,3.7870288125905085
"CC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",2.2598,0.754136675467,2.4203561616523075
"Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)c(C)c1
",4.57034,0.8424996587729999,2.2782724971585715
"C/C(=N\O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C
",0.6388,0.418106885899,4.484902322996287
"O=C(N[C@H]1CC[C@H]1[NH2+]C1CCCCCCC1)c1ccccc1-n1cncn1
",2.2044,0.8518507975190001,3.9041757760652462
"CC(C)N[C@@]1(C#N)CCC[C@H]1CCSc1ncccc1Br
",4.38678,0.724911163126,3.960839673251311
"COc1ccc(CCC(=O)N(C)CCS(C)(=O)=O)cc1F
",1.2699,0.768408690599,2.175120268783818
"COc1ccc(Cl)cc1NC(=O)CSC1=N[C@H](C)CS1
",3.5116,0.8965344327570001,2.995319690486621
"CC[C@@H](CS)CN1C(=O)C[C@H](C)C1=O
",1.3374,0.573621729898,3.6174829882769513
"C[C@]1(c2cccc(NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)s3)c2)NC(=O)NC1=O
",5.0288,0.457979264203,2.978052378382824
"CC[C@@H](CC#N)[NH2+]Cc1cnn(C)c1C
",0.4842,0.778926567527,4.4753551390666155
"O=C([O-])[C@H]1CC[C@@H](CNc2ccccc2C(F)(F)F)O1
",1.4148,0.919250911977,3.4832859243039778
"C[C@H]([NH2+][C@H](CO)CC(C)(C)C)c1nccs1
",1.5646,0.831941024401,4.574004380809903
"Cc1cc(=O)c(C(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)c[nH]1
",3.32702,0.650331067148,2.1483915488825573
"C[C@H](Cc1ccsc1)[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.5983,0.9059034677,4.618344200022161
"O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(F)cc1F
",4.3103,0.527170303358,2.448473676550293
"C=C(C)C[C@@H]1[NH2+][C@@H](CC(=C)C)CC=C1Br
",2.9019,0.7508249669339999,5.315979086877295
"O=C1N[C@@H]2CS[C@@H](CCCCc3nc(-c4ccncc4)no3)[C@H]2N1
",2.0098,0.617520346493,3.675387591549213
"Cc1ccccc1[C@@H]1CN(c2ccc(OC(F)F)cn2)CCO1
",3.56932,0.8414842559929999,2.8098617250120737
"CN1C(=S)N(c2ccccc2)N[C@@]1(C)c1ccccc1
",3.1008,0.8425783560160001,3.0188876922217265
"CCOc1cc2c(cc1/C=C1\C(=O)N(C)c3ccccc31)O[C@@H](C)C2
",3.9257,0.771272026646,2.87192700482081
"COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccccc3)[C@H]2c2cccc(OC)c2)cc1
",3.2846,0.530698235697,2.826461601142853
"C[C@@H](NC(=O)CN(C)c1ccccc1)c1ccccc1Cl
",3.6536,0.8898013953689999,2.269055948196378
"C[C@@H](CCl)CSc1ncnc2c1CCC2
",2.9323,0.457238275417,3.3229306441061013
"Cc1ncccc1C(=O)Nc1cc(N)ccc1F
",2.36362,0.798582860026,1.906882195222685
"CCc1ccccc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1
",3.2597,0.70200803607,3.183192758332667
"C[NH+](Cc1ccccc1)Cc1cc(C(=O)NCc2ccc(Cl)s2)no1
",2.5344,0.664702007799,3.5725485378652317
"Cn1cc(C(=O)N[C@H]2CCC[NH+](Cc3ccccn3)C2)c2ccccc21
",1.5506,0.7578320699,3.918751429196959
"CNc1ccc2nc(-c3ccc(OC)c(F)c3)[nH]c2n1
",2.8143,0.764210587614,2.3958202488327345
"Oc1ccc(N2CCN([C@@H]3c4ccccc4C4(CC[NH2+]CC4)[C@H]3O)CC2)cc1
",1.225,0.7421020749680001,4.364390514237013
"COc1ccc(Br)cc1Cn1nnc(N)c1C(C)(C)C
",2.9772,0.924427588259,2.5705875902632336
"CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(C)cc2)n2nc(SCc3ccccc3F)nc2N1
",5.34052,0.34597600126,3.2039420385068587
"CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1
",0.3839,0.7676470172319999,2.693455509667439
"NC(=O)N1CCC(C(=O)NCc2ccccc2Cn2cccn2)CC1
",1.3383,0.8686903279629999,2.204057005407412
"CC(=O)c1cccc(NC(=O)CSC2=NC(=O)[C@@H]3SC(=S)N(c4ccccc4C)C3=N2)c1
",4.07092,0.488631148867,3.449287890238372
"Cc1cc(OCc2ncccc2C)ccc1[N+](=O)[O-]
",3.18564,0.614558927971,2.061668101724805
"CC(=O)NCCNC(=O)CSc1nccn1-c1cccc(C)c1C
",1.83354,0.596368596826,2.242558636366597
"Cc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.17082,0.5623275028270001,1.950360247165655
"O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)cc2)n1[O-]
",3.8253,0.649276821974,2.4342196415452837
"CC(=O)Nc1ccc2c(c1)s/c(=N/C(=O)c1ccco1)n2C
",2.5323,0.787910132397,2.3967538782785685
"FC(F)(F)COc1ccc(C[NH+]2CC[C@@]3(CCOC3)C2)cn1
",1.218,0.917876931131,5.006394319256417
"O=C(N/N=C\c1cc(Br)ccc1O)c1ccncc1
",2.3136,0.6740894791869999,2.1375797127552865
"Cc1cc(F)ccc1NC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1
",3.07312,0.859670408796,1.8002365909722684
"Cc1ccccc1Cc1nc(CSCC(=O)NC2CC2)no1
",2.48062,0.848750848129,2.3105321483955485
"C[NH2+][C@@H](c1ccc(SC)cc1)c1ccc(OC)cc1C
",3.00812,0.846915564466,3.299796613563544
"C[C@H]([NH2+]Cc1ccc(O)c(Br)c1)c1cnccn1
",1.7693,0.911251985639,3.8614488136533542
"Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2cc(F)ccc2F)c(Cl)n1
",4.3722400000000015,0.809733858747,3.1117757959922674
"Cc1cc(F)cc(C(=O)NCc2ccc([N+]3=CCCC3)cc2)c1
",3.57272,0.839171113077,2.7770824303164905
"COc1ccc(N2C[C@H](/C([O-])=N/c3ncn[nH]3)CC2=O)c(OC)c1
",0.2653,0.635871346454,3.4153191328279284
"CC[C@@H](C)NC(=O)C(=O)Nc1cc(F)ccc1Cl
",2.3323,0.8309792737530001,2.3495348430651184
"CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1
",3.0079,0.843702182439,1.9861376615160091
"CC[C@H](C)Sc1nc2c(c(=O)n1CCc1ccccc1)S[C@@H](C)C2
",4.4133,0.540218299337,3.2743592924253875
"CCCc1nc(-c2ccc3c(c2)nnn3CC[NH+]2CCCCC2)no1
",1.5026,0.742528590844,3.5774173484427543
"C[C@H]([NH2+][C@H](C)c1ccc(F)cn1)c1cccc(N2CCCC2)c1
",3.2065,0.905185659178,3.7086496221660936
"O=C(COc1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1)Nc1ccc(Cl)cc1Cl
",2.1137,0.772192526497,2.794285171795039
"C[C@@H](C(=O)N(C)C)[NH+]1CCC(c2ccc(C(F)(F)F)cc2)CC1
",1.9444,0.905799873405,3.873268402205847
"CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(Cl)cc4)c(C)c23)CC1
",2.69802,0.610562483077,3.3379175032211954
"CCCn1ncc2ccc([C@@H]3CCCN(Cc4[nH]cc[nH+]4)C3)nc21
",2.3631,0.783719978672,4.007220815321077
"CC(C)[NH+](C)CC(=O)Nc1cc(-n2cccc2)ccc1F
",1.4780000000000002,0.868370457072,3.59443289824808
"CN(C)c1ccc(NC(=O)C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1
",3.2364,0.8320511693629999,2.081589322161907
"Nc1ccc(F)c(S(=O)(=O)NCCN2CCOCC2)c1
",0.0184,0.770402559104,2.1553704657211075
"CC(C)/[NH+]=C(/Nc1ccccc1)c1cccnc1
",1.4293,0.635495860623,2.801507437826235
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(Cl)nc1
",3.6731,0.811276636573,3.0060256208668594
"CCO[C@@H]1C[C@H](NC(=O)c2c(C)nc(C3CC3)nc2SC)C12CCCC2
",3.85192,0.585099617504,4.150556089046493
"CCNC(=O)Nc1cccc(NC(=O)C(=O)NC2CCCCCC2)c1
",2.6055,0.496553798944,1.9949324929480383
"C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1)C(=O)N1CCCC1
",1.3412,0.6742112459999999,2.737015084059415
"CCOc1ccc(NC(=S)N2CCC(O)CC2)cc1
",2.2388,0.833475250889,1.9337899691655436
"C[C@H](c1ccc(Cl)cc1)N(C)C(=O)CN1C(=O)COCC1=O
",1.2448,0.790921962738,2.743350274259962
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2ccc(NC(C)=O)cc2)C1
",1.7447,0.709550619014,4.0672175977955805
"CCOC(=O)[C@@H]1CCCN(C(=O)C[NH+](C)Cc2cccc(F)c2Cl)C1
",1.2955,0.77545966002,3.8495268196346366
"COc1ccc(-c2cnc(CSc3nncn3C3CC3)o2)cc1
",3.5689,0.628874746473,2.4076235846845115
"CCC[NH2+]CCNc1ccccc1OC
",1.0805,0.668276132816,3.1242451044926467
"Cc1cc(C)c2c(c1)N(C(=O)c1ccc3c(c1)C(=O)N(Cc1ccco1)C3=O)CCC2
",4.28564,0.575234916045,2.4741884938121874
"CC[C@H](c1ccco1)[NH+](CC)CC1CC[NH2+]CC1
",0.6089,0.7783896995980001,5.614444263887779
"Cc1cc(C2=NN=C([N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C
",3.1751400000000003,0.7110028233560001,3.5943194626024435
"COc1ccc(CC(=O)Nc2ccc([N-]S(C)(=O)=O)cc2)cc1OC
",2.8498,0.809987899146,2.7041555840027307
"Cc1nc2ccccn2c1C(=O)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1
",1.49462,0.519915499166,3.401371554301932
"CCCCCC(C)(C)C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
",4.0356,0.6498059232869999,2.245878577222639
"NC(=O)c1cccc(C[NH2+]Cc2cccc3cn[nH]c23)c1
",0.9254,0.658841523972,3.1686935573804664
"CC(C)(CNC(=O)N[C@@H](CCO)C1CC1)c1ccncc1
",1.8194,0.722075534303,3.0749562404231465
"CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1
",3.607,0.7234661604070001,2.0563743130997185
"C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2[nH]nc(C)c21
",2.76562,0.8275687149940001,3.357490891230471
"Cc1cc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)ccc1F
",3.2608200000000003,0.83767922464,3.1878472922931023
"O=C(CN1CC[NH+](Cc2ccccc2)CC1)NCC1(N2CCOCC2)CCCCC1
",0.5384,0.6959715587299999,3.3792071355903945
"O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccnnc1
",3.5816,0.600476444143,2.1347705484047186
"CCC[C@H](Nc1cc(C)c(N)c(C(=O)[O-])c1)c1cccs1
",2.95552,0.796656298986,3.2775588929430404
"CCc1nn(C)cc1NC(=O)CCNS(=O)(=O)c1ccccc1
",1.2896,0.8057318217180001,2.262022946050756
"CC(C)[NH+]1CCC(NCc2nc3cc(Cl)ccc3[nH]2)CC1
",1.7616,0.8118169004829999,3.559285158893708
"CC1CC[NH+](C2CCC([NH2+][C@@H](C)c3ccccc3[N+](=O)[O-])CC2)CC1
",1.8452,0.634743032198,4.866580525947572
"COCC(=O)Nc1ccc2nc(-c3ccc(Cl)cn3)[nH]c2c1
",2.8632,0.769505233691,2.1756837967471974
"Cc1nc2ccc(NCc3nc([C@H](C)OCC(C)C)no3)cc2s1
",4.3334199999999985,0.657490562117,3.109262119253269
"C[C@H]([NH2+][C@H](C)c1ccc(Cl)s1)C(=O)NC(C)(C)C
",2.3291,0.879041375649,4.125468423525196
"C[C@@H]1C[C@H]2C[NH2+]C[C@@H]2N1C(=O)Cc1ccc(F)c(F)c1
",0.6899,0.8656161532200001,4.341333475691694
"CCN(CC)C(=O)C1CCN(C(=O)[C@H]2C[C@H]2c2ccc(C(C)C)cc2)CC1
",4.0205,0.731589631266,2.947930160680629
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)C#Cc1ccccc1
",2.9951,0.8053527773129999,3.278974491047212
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)OCc2ccc(Cl)nc2)cc1
",3.6865,0.6450028780629999,2.7005981693079435
"C[C@@](O)(CSc1ccc(N)c(F)c1)C(=O)[O-]
",0.0009,0.591395150901,3.501833963850108
"O=C(Cc1ccc(Cl)cc1)Nc1ccc2occc(=O)c2c1
",3.6276,0.782216542032,1.969070609934008
"CC(=O)c1cccc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2)c1
",5.4727,0.304432786373,2.057636011294706
"O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCC(=O)N1CCc1ccccc1
",3.2324,0.800247766545,2.438078406536865
"CC1(C)C(NC(=O)N[C@H]2CCCC[C@H]2C(=O)[O-])C1(C)C
",1.0289,0.821585662892,3.8703614971926266
"CCO[C@H]1C[C@@H]([NH2+][C@@H]2CCCCC2(C)C)[C@@]1(C)CC
",3.1123,0.8038677420129999,4.897876641835927
"C[C@H]1OCC[C@H]1C(=O)NCCCNC(=O)c1cccs1
",1.4092,0.788138056179,3.1395047391733177
"CN1C[C@H](C(=O)N2CCC[C@H]3CCC[C@@H]32)CC1=O
",1.2558,0.7108822472380001,3.2615364999573284
"CCC(=O)N/N=C(\C)c1ccc(Br)cc1
",2.6993,0.661930878922,1.9756505672091704
"CCn1c(CSc2nnc(C3CCCCC3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
",4.9538,0.414888540136,2.6348727761673505
"O=C(CCC1CCC1)N(c1ccccc1)c1ncccc1Br
",5.0891,0.715247373259,2.325426653890055
"Fc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
",3.4423,0.7127075078640001,2.2963827654707814
"C[C@@](CO)(NC(=O)NCc1cccc([N+](=O)[O-])c1)C1CCCCC1
",2.7253,0.546220296005,2.9785005132561047
"C[C@H]1CCN(C(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)C[C@@H]1O
",0.4632,0.869849707005,4.542200506047617
"CC[C@H](C)NC(=O)c1cc2cc3ccc(C)cc3nc2s1
",4.28622,0.751466202887,2.697796235028191
"CC[C@@H]([NH3+])CS[C@H]1CCOC2(CCOCC2)C1
",1.4683,0.840647728018,5.028713996029525
"COC(=O)/C(C(C)=O)=C(\C)OC
",0.6688,0.209955551893,2.862173869100145
"O=C([C@@H]1CCOc2ccccc21)N1CCC[C@H]1c1nnc2ccccn12
",2.9591,0.7075709325749999,3.2254345434511262
"Cc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(Cl)c1
",3.15062,0.84141994472,3.033331952821744
"CC(C)CC[C@](C)(O)CNC(=O)[C@@H](O)c1ccccc1
",2.0234,0.718461027071,3.0034375326955853
"C[C@@]1([C@H](O)c2ccc3c(c2)NC(=O)CO3)CCCO1
",1.62,0.857837431056,3.6864168346748194
"CCn1c(C)cc(CNc2ccc(O)cc2C)c1C
",3.75096,0.795635949124,2.226499831098483
"Cc1ccc2c(C(=O)N(C)Cc3nncn3C)cc(-c3cnn(C(C)C)c3)nc2c1
",3.38832,0.500148364943,2.7449471096612665
"C[C@H]1CCCC[C@@H]1N(C)C(=O)C[NH+](C)Cc1nnc(C2CC2)n1C
",0.7443,0.849114315313,4.4479284563182455
"COCc1ccccc1C(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1
",4.1606,0.603695436632,2.5373067745217557
"CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(S(C)(=O)=O)cc1)C2=O
",1.2356,0.7764987648739999,2.8559251931024128
"CO[C@]1(C)C[C@H](NC(=O)NCC2(C(=O)N(C)C)CCCC2)C1(C)C
",2.1378,0.808966125114,3.9887331470633964
"CCOCCN(C)C(=O)[C@@H]1C[C@@H]1c1ccccc1C
",2.59342,0.734712171099,2.909690854994121
"O=C(Cn1ncc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2
",1.8064,0.7935404668330001,2.0750248926571477
"COc1cccc(OCC[C@H](C)CCS)c1
",3.4201,0.721130995815,2.57521154626769
"Cc1cc(N2CCN(S(N)(=O)=O)CC2)nc(C)[nH+]1
",-1.16196,0.7738754094050001,3.4607209204974083
"C[C@H]1CC[C@H](C(N)=O)C[NH+]1Cc1ccc(SC(=O)N(C)C)cc1
",1.129,0.820555260985,4.494932727999363
"O=C1C[C@H](C2CCCCC2)[C@H](c2cccc(Cl)c2)C(=O)N1
",3.6666,0.824698257615,3.1244299731209324
"COc1ccc(C(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1
",5.34124,0.649330996737,1.9278404669458735
"C[C@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)Oc1cccc(F)c1
",1.0793,0.85727154573,3.047027944427853
"CC(C)n1ncc2c1CC[C@H]([NH+](CCC(F)(F)F)[C@@H]1CCc3c(cnn3C(C)C)C1)C2
",3.4935,0.733374554216,5.126671562793528
"O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1[C@@H]1CCS(=O)(=O)C1
",2.2309,0.6951553416830001,3.296767146630252
"Cc1cccc(NCc2ccc(C#N)cc2F)c1
",3.6179,0.866241108262,1.888105018752096
"CC(Nc1ccc(C)c(C)c1)=C1C(=O)NC(=S)NC1=O
",1.52024,0.442634812195,2.453267077442719
"CC(C)[C@H](C(=O)NC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C
",0.5455,0.903746171987,3.169869125529724
"CCc1nc(Cl)c(-c2ccc(F)cc2)c(Cl)n1
",4.1519,0.736957870011,2.1869094623642877
"COC(=O)c1ccc(NC(=O)N(C)CC(C)(C)O)cc1C
",2.01622,0.8367941271279999,2.2848108931594417
"CCC[C@H](C)C[C@H]([NH2+]CC)[C@@H]1CSCCS1
",2.6132,0.7570473245370001,5.0977084633408944
"Cc1cc(C)cc(C(=O)O[C@@H](C)Cn2cccn2)c1
",2.7454400000000003,0.7878052962000001,2.7342016515991734
"Cn1nccc1CNc1nc(NCc2ccnn2C)c2ccccc2[nH+]1
",1.7401,0.5578503425169999,3.5401390036337013
"CC1(C)C[C@@](C#N)(NC2CCCC2)C(C)(C)O1
",2.75848,0.7971153586949999,3.9247020942314874
"Cc1c(F)cccc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@@H]1C
",3.09302,0.667052387637,3.159233385277981
"Cc1n[nH]c(SCC(=O)N[C@@H](c2cc(F)ccc2F)C2CC2)n1
",2.7509200000000003,0.790474778665,3.2595738535085763
"CSc1ccccc1CC[C@@H]1CCS(=O)(=O)C1
",2.7758,0.784408172732,2.8964350373753
"C[C@@H]1C[C@@H]1C(=O)Nc1ccnn1Cc1ccc(OC(F)(F)F)cc1
",3.4245,0.8893550253929999,2.9757097860494106
"O=C(Nc1cnn(-c2ncccn2)c1)N1CCCC[C@H]1Cc1ccccc1
",3.2914,0.7593644485600001,2.8058867250650716
"Cc1nc(C[NH2+][C@H]2CCCc3c2cnn3C)c(C)s1
",1.63444,0.934694353951,4.2696725272643885
"CC[NH+]1CCN(c2ccc(C(=O)N[C@H](C)C(C)C)cc2)CC1
",1.1857,0.8677485699299998,3.650210286870302
"CC[C@H](C)N(C(=O)c1ccc(F)cc1)[C@@H](C)CC
",3.8649,0.7527997144959999,2.7094333171422167
"Cc1cc(CO)ccc1SC1COC1
",1.97822,0.831297454948,2.597240349005748
"O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccncc2)c([N+](=O)[O-])c1
",3.7625,0.391965904569,2.325405682117742
"COC(=O)N1CC[C@H]([NH2+][C@H](C)c2cc(Cl)ccc2OC)C1
",1.8137,0.928559825183,3.8650749068079344
"CC[C@H]1CCCC[C@@H]1NC(=O)NCc1ccc(Cl)nc1
",3.503,0.816510006683,2.9234901642745332
"C=CCN(CC(=O)[O-])C(=O)c1cc(=O)[nH]c([O-])n1
",-2.7784,0.5910919522510001,3.8439894644534536
"C[NH2+]C1CCC([NH+](C)Cc2csc(C)n2)CC1
",-0.02938,0.801231037978,5.353616768144532
"CC(C)[NH2+]Cc1ccc(OCC(N)=O)cc1
",0.0225,0.733902780838,2.9520795942294513
"C[C@@H]1C[NH+]=C2N(C1)c1ccccc1[C@@]2(C)O
",-0.1571,0.653894754068,4.454073289575557
"N#CC(C#N)=Cc1csc(-c2ccc(F)cc2)n1
",3.37976,0.7577094155949999,2.577114068525852
"Cc1cc(SCC(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
",3.29492,0.561798719301,2.2422404365323882
"CC[C@H](C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",4.8421,0.698917424893,2.671098291095543
"COCCC(=O)N1CCCC[C@H]1CCc1ccccc1
",3.0368,0.7894592904909999,2.35279446312777
"CC[C@H](C)[NH+](C)[C@@H](C[NH3+])c1cc(OC)ccc1OC
",0.3,0.7645580082019999,4.607043320657351
"O=C(NC[C@@H]1CCCO1)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1
",2.524,0.8742831991329999,3.245233630082355
"COc1ccccc1N[C@@H](C)C(=O)NCC(C)C
",2.2678,0.815671652448,2.2394921232849008
"C[C@]1([NH2+]Cc2cc(F)ccc2Br)CCOC1
",1.8306,0.908450900547,4.069879238575384
"CCc1n[nH]c(C(=O)N[C@@]2(C(=O)[O-])CCCC[C@H]2C)n1
",-0.2043,0.818387565603,4.071319490737544
"Cc1ncsc1CN1CCCN(c2cccnn2)CC1
",1.95382,0.868847468997,2.47379793359222
"CC(C)(C)C[C@@H](CO)[NH2+][C@@H]1CC(C)(C)OC1(C)C
",1.693,0.812393698716,4.86573549105526
"CCn1cc([N+](=O)[O-])c(=O)n(CCC(C)(C)O)c1=O
",0.0991,0.619470984104,2.7342291633047378
"C[C@H](Sc1nc(N)cc(N)n1)C(=O)N1CCCc2ccccc21
",2.101,0.663505885861,2.8591976367926013
"[NH3+]C[C@]1(C2([O-])CCC2)C[C@H]2CC[C@@H]1O2
",-0.551,0.671605114875,6.125363494420802
"C[C@H](CS(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2ccco2)CC1
",3.4172,0.66095773797,2.896077553467439
"Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1
",4.51652,0.532708402759,2.1257853690210773
"CCc1ccc(CC(=O)NNc2cc(C#N)cc(Cl)n2)cc1
",2.85488,0.652028662583,2.3529977988741013
"O=C(NCc1nc(-c2ccccc2)cs1)NNc1ccccn1
",3.0314,0.623123929802,2.2162804969557346
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)/C=C/c1ccc(C)o1)CC3
",3.45402,0.558298249625,2.544412275524337
"O=C(NCCC1=CCCCC1)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
",5.7607,0.421741960425,2.6196032030608207
"Cc1csc(C2CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3C)CC2)n1
",4.26964,0.801781926251,3.059095009521592
"COc1ccccc1CNC(=O)C[NH2+]CC1=CCCCC1
",1.3752,0.753056408319,3.0456012496881586
"CC(C)N1CCC[C@]2(CCN(C(=O)c3cn(-c4ccccc4)nn3)C2)C1=O
",2.1304,0.8362809759819999,3.4972006351452714
"CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl
",4.00002,0.338446855195,3.0772297225633505
"C[C@H](Cc1ccc(Br)cc1)NC(=O)C1CCCC1
",3.6865,0.8780076404539999,2.21237460550856
"C#CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(Cl)ccc21
",3.2567,0.6267696791640001,3.1225288680753263
"COc1ccc(Br)c(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1
",4.3721,0.666321617293,2.4207100763267686
"NS(=O)(=O)c1cnccc1NN1CCCCC1
",0.5418,0.8399260477789999,2.6018194664559413
"CC(C)[NH+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1
",0.1528,0.7688293984110001,4.561340091711476
"COc1ccc2oc(C(=O)N3CCOC[C@H]3C3CC3)c(C)c2c1
",3.00082,0.8644544681540001,2.8901001219997013
"CC[C@H](C)[C@H](C[NH2+]C1CC1)c1c(Cl)cccc1Cl
",3.8489,0.792296629235,4.145900428602185
"Cc1cc(C(=O)N2CCN(Cc3cnc(CC(C)C)s3)CC2)on1
",2.59602,0.828785876101,2.5451445686959016
"Cc1ccc(NCc2ccc(-n3cncn3)cc2)cc1C
",3.49624,0.776221204647,1.9399790554889176
"CCOCCCNc1cc(C)ccc1N
",2.41572,0.55729575625,1.951168283639083
"CC[NH+]1CCC[C@H]1CNC(=O)c1nnn(-c2ccc(OC(C)C)cc2)c1C
",1.15992,0.7746327288160001,4.061879278089538
"CSC(c1ccccc1Cl)=[N+]1CCCCC1
",3.646,0.5318475720520001,3.06297155227141
"N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H](CO)c1ccco1
",3.76588,0.674812064685,2.8617633296137885
"COC(=O)c1ccsc1NC(=O)C(c1ccccc1)c1ccccc1
",4.3053,0.668390808001,2.011974313099719
"O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.5569,0.685179815944,1.8691682182245213
"Cc1occc1C(=O)NCC(=O)NCC(C)(C)c1ccncc1
",1.80682,0.857165572744,2.3943510710507567
"COCCn1c(S[C@@H](C)C(=O)N(C)C)nnc1-c1cccc(C)c1
",2.46872,0.7190424315520001,2.6832680427415454
"C[C@@H]1CCC[C@H](S[C@@H]2CCC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)C1
",1.4554,0.844416356614,5.213763496057791
"CC[C@@](C)(NC(=O)[C@@H](C)NC(=O)c1ccco1)C(=O)[O-]
",-0.5673,0.754883348257,3.445363802652044
"CO[C@@H](CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1ccccc1
",2.0828,0.891178665179,3.353461510277983
"CC[NH+](CC)C(CC)(CC)[C@H]([NH3+])[C@@H]1CCC[C@H](C)C1
",1.9067,0.712552563295,5.226843320657354
"Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCNC(=O)C1CC1
",1.57662,0.794626701395,2.347560076717292
"COc1ccc(C(=O)N2CCC[C@H]2[C@H]2CCC[C@@H]2O)cc1
",2.4608,0.929123721781,2.946650531501655
"C=C(OP(=S)(OCC)OCC)[C@H]1OC1(C)C
",2.9916,0.398184291241,4.055787381164501
"Nc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
",2.6352,0.571527097795,2.6207375398790638
"Nc1cc(Cl)ccc1C(=O)[C@@H]1CCOC2(CCC2)C1
",3.4542,0.652048508633,3.488461471429998
"CCC(C)(C)C1CCC(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
",3.8689,0.800542141526,2.4917536125656716
"N#Cc1cccc(COc2cccc(NC(=O)C3=NO[C@@H](c4ccccc4)C3)c2)c1
",4.593380000000002,0.630052706586,2.7504767540072006
"CCc1nn(C)cc1NC(=O)NCCCC[NH+]1C[C@H](C)C[C@@H](C)C1
",1.445,0.6666705185399999,4.503251671030101
"CCC[C@@]1(C)CCCN(C(=O)N[C@@H]2CCC[NH+](C)C2)C1
",1.2753,0.8129221645479999,4.739969189977408
"COc1ccc(C)cc1[C@@H](C)NC(=O)Cn1c([S-])nnc1-c1cccs1
",3.10682,0.650008828547,3.214574077769744
"CC1(C)CN(CCC(=O)N2CCN(c3ncccn3)CC2)CC[S@@]1=O
",0.3582,0.7844482137119999,3.361957990736304
"O=C(N/N=C\c1ccc(Sc2ccccc2)o1)c1ccccc1
",4.1947,0.5434415563,2.1112961078154644
"O=C(NCCc1ccc2c(c1)CCO2)c1cnn2cc(Br)cnc12
",2.3992,0.7469921030760001,2.472384891902106
"C[C@H]1CCCN(S(=O)(=O)Nc2ccc3oc(=O)ccc3c2)C1
",2.1816,0.881224534555,2.7405060807115764
"CCOc1ccc(/C=N/NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1
",2.7717,0.355441912951,2.895407835529713
"BrC[C@@]1(C[C@H]2C[C@H]3CC[C@@H]2C3)CCOC1
",3.6143,0.69542271005,4.881096890083811
"O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1nccs1
",4.3861,0.474563273629,3.5769722035744493
"Cc1cc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1OC(C)C
",2.40442,0.8110508154100001,3.007587408427033
"COc1ccccc1[C@@H]1CCC[NH+]1CC(=O)N1CCO[C@H](c2ccc(F)cc2)C1
",2.1542,0.840932373407,4.1095474369863165
"C[C@H](CC(=O)N1CCCCCC1)[NH2+]CC1(CS(C)(=O)=O)CC1
",0.5558,0.755054771333,3.836174120413809
"CCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C
",1.0283,0.558992625418,2.496674824655919
"Cc1cccc(C)c1C[NH+]1CCC([C@@H](O)c2nccn2C)CC1
",1.56544,0.907568574945,4.136100595372483
"C[C@H](NCC(C)(C)c1cccc(F)c1)c1ccc(F)cn1
",3.9882,0.8688531184280001,2.8183989459934384
"CC/[NH+]=C(/NC[C@@H](O)c1ccc(F)cc1)N1C[C@H]2CC=CC[C@H]2C1
",0.8032,0.441390246983,4.273614865561177
"CCc1ccccc1NC(=O)CNC(=O)[C@H](NC(N)=O)C(C)C
",0.9966,0.609161094811,2.394811826523465
"CC(C)Cn1cnnc1[C@H]1CCCN1Cc1ccc(F)cc1OC(F)(F)F
",4.3089,0.665542151909,3.1756653404496875
"CCCNC(=O)c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21
",5.4154,0.63979623415,3.322876246686993
"CCc1ccc([C@H](NC(=O)[C@@H]2CN(CC)CCO2)C(C)(C)C)o1
",2.7661,0.9003935352500001,3.484512059728531
"CC1(C)CCC[C@H]([NH2+]C2COC2)C1
",0.9174,0.6883655876279999,4.620073590158953
"COc1ccccc1-c1noc([C@H](C)NC(=O)c2cn(C)nc2C(C)(C)C)n1
",3.2672,0.714477892103,2.9658229032943098
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)Nc2ccc(Cl)cc2F)C1
",3.6804,0.849485482589,3.4637327777139983
"CCOC[C@H]1CCN(C(=O)c2cccnc2Nc2ccccc2F)C1
",3.4629,0.853830051794,2.632748537865231
"CCC[NH2+][C@@H]1CCC[C@H]1CCSc1ncc(C)cn1
",2.40932,0.616012435731,4.430573198311182
"Cc1cc(-c2nn3c(-c4cc(Cl)cc(Cl)c4)nnc3s2)on1
",4.12302,0.5220873753890001,2.7329607198241206
"CC[C@@](C)([NH3+])COc1nc2cc([N+](=O)[O-])ccc2[nH]1
",1.2605,0.633420512273,3.750225387224941
"C[C@H](c1cccc(N)c1)N(C)C(=O)c1ccncc1Cl
",3.1504,0.870999227149,2.65250613903807
"CC(C)C(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2ccc(Cl)o2)=NO1
",5.1296,0.6154355552,3.246442992440583
"CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
",4.3938,0.635906906289,1.5061269135941533
"COc1c(Cl)cccc1N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",3.8442,0.879913502825,2.8782522928198255
"COC(=O)c1ccc(CNc2cc(C(=O)NC3CC3)ccc2C)cc1
",3.2859199999999995,0.779827870035,1.8021055218909297
"Cc1cscc1C(=O)N1CCC[C@H](C[NH3+])C1
",1.15062,0.837146398716,3.65380231549846
"O=C(NC[C@@H]1CCCO1)N[C@H]1CCSc2c(F)cccc21
",2.8408,0.8960260782770001,3.200662205151197
"O=S(=O)(/N=C(\[O-])c1ccc(Cl)c(Cl)c1)C1CCCC1
",2.3727,0.6342341601079999,3.087810481986056
"C#CC[C@@H](Cc1cccc(C)c1)C(=O)[O-]
",0.92692,0.689811820162,3.255465082781437
"Cc1cc(F)c([C@H](O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1F
",1.86292,0.926751584138,3.86069373210195
"COc1cc([C@H](C)NC(=O)c2cccc[n+]2[O-])ccc1OC(C)C
",2.6068,0.6506061021890001,2.8462477630212657
"Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)no1
",1.98092,0.810528558544,2.169697904935301
"CCN(C[C@@H]1CCOC1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
",4.1224,0.838983633458,3.043636771666188
"CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C)c2Cl)cc1
",3.1278200000000003,0.813355921253,1.9561104263676403
"Cc1cc(CC(C)C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
",2.36652,0.824796955376,2.2786295110329107
"O=C(OCc1nnnn1-c1ccccc1)C1CCCC1
",1.8957,0.799793548582,2.0635035398503696
"CC[NH+](CC)CCn1ccc([C@@H](O)C(C)C)c1
",1.1022,0.7426991867939999,4.6175335323585776
"CCOC[C@H]1CCCN(C(=O)c2cnc(-c3ccsc3)s2)C1
",3.7603,0.8102412637819999,3.00150070695227
"Cn1cnc2ccc(NC(=O)c3ccc(=O)n(CC(=O)NC4CCCC4)c3)cc21
",2.0461,0.6963285180069999,2.3743462931616333
"COc1ccc(NC(=O)c2ccc(-c3cnc(N4CCCC4)nc3)cc2)c(OC)c1
",4.0133,0.6450888737129999,2.049328674648006
"Cc1nc2ccccc2n1Cc1cc(C(=O)NCCN2CCCCC2=O)n[nH]1
",1.85842,0.6866544518250001,2.5256383138934333
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
",3.4856,0.6310472770960001,2.2271393484514075
"CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2C
",3.3652,0.602360810261,2.5165809877334944
"Cc1ccc([N-]S(=O)(=O)[C@@H]2CCC[NH2+]C2)c(C)[nH+]1
",0.17834,0.871534576945,6.031753881526657
"CCc1ccc([C@H](C)C(=O)NCCC[NH+]2CCCCC2)cc1
",1.9276,0.7459054018539999,3.789349505029192
"CCOC[C@@H]1CCN(C(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)C1
",1.98252,0.580043400264,2.8949631188656326
"O=C(CCCCCN1C(=O)c2nccnc2C1=O)Nc1nccs1
",1.7282,0.609701023766,2.52715855649838
"Cc1ccc2c(c1)c1c(n2C[C@H](O)CNc2ccccc2)CCCC1
",4.30152,0.699640082996,2.6785557823330937
"CCC[C@@H]1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)CCO1
",2.877,0.936423433597,2.784907746787434
"Cc1noc(C[NH+]2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)n1
",1.63042,0.854226428196,3.280424054981612
"COc1ccc(S(=O)(=O)NCc2nc3ccccc3n2C)cc1Br
",2.8229,0.697604169613,2.1064075456662525
"Cc1cc(N2CCOCC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1
",4.21352,0.6245144325299999,2.6087233302590747
"C[C@H]1CCCC[C@@H]1OCCSc1nncn1-c1ccccc1
",3.9547,0.576733695731,3.0521374021832117
"Cc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)cc1
",2.79996,0.5720469391690001,2.37016789969225
"Cc1ccc(N2C[C@@H](C(=O)N[C@H](C)CC(=O)NC(C)C)CCC2=O)cc1C
",2.46584,0.803458243654,2.9663937476142443
"CCCCNC(=O)[C@H]1CCCN(C(=O)Nc2cn[nH]c2)C1
",1.5699,0.726268253616,2.7339736144284514
"O=c1[nH]c2ccccc2n1CCCSCc1cc(=O)n2ccccc2n1
",2.661,0.530654463991,2.4830525663867355
"CCC[C@@H]1C[C@@H]1NC(=O)CSc1nnc(-c2cccs2)n1C
",2.9405,0.782699355055,3.225746193392004
"Cc1cccc2sc(N(C[C@H]3CCCO3)C(=O)CSc3ccccc3)nc12
",4.90902,0.5297155433380001,2.7687610678109333
"C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)NC(=O)NCc1ccccc1
",1.3587,0.694193553889,3.0177642671895057
"COc1ccc(F)c(NC(=O)NCC(C)C)c1
",2.6118,0.8470344663959999,1.7506518661214925
"CC1=CC(C)(C)N(C)c2cc(Cl)c(C=O)cc21
",3.7842,0.68506089645,2.7634604279944033
"O[C@H](c1cscc1Br)C1(c2ccccc2)CCOCC1
",4.2924,0.855292403055,3.431935046682149
"CSCC[C@@H](CO)n1cc[nH+]c1-c1ccccc1C(=O)[O-]
",0.6192,0.828090674091,4.3671612936983335
"CCCn1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C
",4.19336,0.569152256664,2.2661727981510023
"Cc1cc(C)c(CN2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)S2(=O)=O)c(C)c1
",2.21466,0.7270139787250001,3.8176221591371413
"Cc1nc(CNc2ccccc2OC[C@H]2CCCCO2)sc1C
",4.31994,0.8198363915960001,2.755749158474133
"C[C@]1(c2ccco2)NC(=O)N(C[C@H](O)COc2ccc(Cl)cc2Cl)C1=O
",2.7933,0.724844259499,3.170556995998578
"Cc1cc(F)c([C@@H](C)CC[NH3+])cc1F
",2.0087200000000003,0.77654927361,3.6558302262580655
"COc1ccc2oc(C(=O)NCCCn3cc[nH+]c3)c(C)c2c1
",2.18552,0.7111804336030001,3.164323689057748
"Cc1cccc(N2CCN(C(=O)Cc3ccccc3F)CC2)c1
",3.02542,0.860114780553,1.7951824303164905
"C[C@H]1C[C@H](OCCOCCS)CC[C@H]1C
",2.7741,0.5573260536069999,3.6348546452580193
"CCOc1c(F)cccc1C(=O)Nc1nc(CC(N)=O)cs1
",1.961,0.854099032252,2.2210550091413594
"O=C(/C=C/c1ccc2ncccc2c1)c1cccc(Br)c1
",4.8934,0.480833933225,1.9993518171534816
"CS[C@H]1CCCC[C@@H]1[NH2+][C@H](C)c1nc(-c2ccncc2)cs1
",3.5037,0.889216469937,4.342516277871628
"CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1
",2.9961,0.742788931033,3.6768993366111538
"Cc1ccccc1C(=O)NCC(C)(C)c1cccs1
",3.76412,0.875938879231,2.21687564889462
"C[C@@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)c1ccccc1
",1.6545,0.887173324005,2.566309235992289
"O=C(CCc1ccc(Cl)s1)NC1CCC([NH+]2CCCCC2)CC1
",2.8303,0.8304893452680001,3.6312309325605145
"Cc1cc(=O)oc(C)c1C(=O)N[C@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21
",3.78764,0.827130012737,3.3615438463512515
"CC[NH+](C)Cc1ccc(C(=O)NCc2cnc3ccccc3c2)c(=O)[nH]1
",0.8877,0.626462284259,3.4853516872021464
"COC(=O)c1ccc(C(=O)NCC2(c3ccccc3OC)CCCC2)nc1
",3.1186,0.7825980678100001,2.2872838039958645
"Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C
",2.4935400000000003,0.739061090071,2.0717353061366097
"COCCNc1ccc(C#N)c([N+](=O)[O-])c1
",1.52478,0.466714119106,2.279364209614066
"C[C@H]1CCCN(C(=O)NCCc2cccs2)[C@@H]1C
",3.1206,0.883748770316,2.9761136338842977
"O=C([C@H]1CCC[NH+]1Cc1cc(Cl)ccc1O)N1CCSCC1
",1.1683,0.878028233783,4.382253885699696
"CCn1nc(C)c2nc(CCl)n([C@@H](C)CCCC(C)C)c21
",4.68722,0.664763527482,3.378119160987156
"CS[C@H]1CC[C@H]([NH2+][C@H](C)c2nccs2)C1
",2.0516,0.880896902947,5.069419761537088
"CCNC(=O)C1CC[NH+]([C@@H](C)C(=O)NCCC2=CCCCC2)CC1
",0.8126,0.6124329256859999,3.9980284088460287
"COc1ccc(/C=N/NC(=O)COc2ccccc2OC)cc1Br
",2.9954,0.574288288746,1.9321244329492924
"CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2)cc1
",3.574,0.787338136647,2.406060076326769
"C[C@@]1(c2noc(Cc3ccc(O)cc3)n2)CCCO1
",2.3916,0.917659107402,3.1804034829753443
"CCCCN(C)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.6446,0.872043055653,2.668147437739368
"O=C(NCc1ccncc1)C(=O)Nc1ccccc1I
",1.9411,0.6344620459629999,2.0071781435695755
"O=C(C#Cc1ccccc1)Nc1ccccn1
",2.0718,0.753660823938,2.130598274148248
"O=C(N[C@@H]1CCC[NH+](CCc2ccccc2)C1)c1cc(-c2ccsc2)n[nH]1
",2.158,0.614823805274,4.059086545296015
"CCCc1cc(=O)n(CC(=O)NC(C)(C)C)c(-n2nc(C)cc2C)n1
",1.91304,0.902742563557,2.6004950938115456
"C#CCOc1ccc(OC)cc1/C=C(/C#N)c1ccc(Cl)cc1
",4.42478,0.444409116529,2.3234121990093364
"Cc1ccc(CN[C@@H](C(=O)NC2CC2)c2ccccc2)s1
",3.16602,0.847997072033,2.5325028451976834
"Cc1ccc(/C=C/C(=O)OC[C@@H]2CCC[NH+]2CC2CC2)cc1
",2.0087200000000003,0.646647361506,4.177878061523872
"O=C(Cc1cccnc1)N/N=C/c1cc(Br)cs1
",2.5984,0.692308688288,2.4174204555777137
"CCc1ccccc1OC(=O)CCn1c(C)csc1=O
",2.77632,0.624777373201,2.2488542569298997
"C=CCOc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1OC
",1.9639,0.5879062497249999,2.2112079394733453
"CSCC(=O)N1CCN2C(=O)N(CC(N)=O)C(=O)[C@@H]2C1
",-1.6903,0.661967726084,3.0810265586184884
"CCC1(CC)C(=O)NC(=[NH+]CCO)NC1=O
",-2.5323,0.422094145039,4.210729155133663
"C[C@H]([NH2+]CC1CCC(C(N)=O)CC1)c1ccc(F)cn1
",1.1368,0.859413133598,3.774672712464642
"CNS(=O)(=O)c1cccc([C@H](C)[NH2+]C[C@@H]2CCCO[C@H]2C(C)C)c1
",1.6703,0.7878516669169999,4.246448036737826
"CN(C)c1ccc(/C=C\C(=O)c2ccccn2)cc1
",3.0437,0.6121256796360001,2.027677148652721
"CS[C@H](C)c1cccc(NC(=O)NCc2cccc(C[NH+](C)C)c2)c1
",3.0768,0.703628824443,3.4188398016014947
"COc1cccc(S(C)(=O)=O)c1N
",0.6809,0.726925758309,2.0848664468414064
"C[C@@H](NC(=O)CNC(=O)Cc1ccccc1)c1ccco1
",1.8157,0.8563981398459999,2.296538999043836
"Oc1ccc(/C=N/N2[C@H]([C@H]3C=C(c4ccccc4)N=N3)N=N[C@@H]2S)cc1
",3.9089,0.615496417457,4.429381987577681
"C[C@H]1CCN(C(=O)Nc2ccn([C@@H](C)c3ccccc3)n2)[C@@H](C)C1
",4.1447,0.885727480758,3.365620393792536
"COCCN1C[C@H](C(=O)N[C@H]2CCCc3ccc(F)cc32)CC1=O
",1.8142,0.899623371557,3.0398482064525374
"COc1ccc([C@H]2C(C#N)=C(N)N3C(=S)N=C([O-])[C@@H]23)cc1
",0.21418,0.8036211269499999,3.99008180335966
"COc1ccc(CCNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
",3.1576,0.8763811429189999,2.4296835560293677
"Clc1ccccc1CNCCc1cn2ccccc2n1
",3.32,0.7158220573720001,2.1120190548438504
"C[C@H]1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2S1
",5.2749,0.455952675994,3.1360513742145795
"O=C(Cc1ccc(F)cc1)NNC(=O)Cc1c(F)cccc1Cl
",2.5508,0.8401023358580001,1.9226796768199892
"CCc1onc(C)c1NC(=O)NCCc1ccsc1
",2.97112,0.875239586329,2.6093207383963133
"Cc1oc(S(N)(=O)=O)cc1C(=O)N[C@H](C)c1ccccc1
",1.72642,0.904274015452,2.639499727788776
"Cn1cc(C(=O)NC2CC[NH+](CC(C)(C)C)CC2)cn1
",0.2433,0.853034411407,3.76742236881801
"ClCCc1nc2cnccc2n1[C@H]1C[C@H]2CC[C@@H]1C2
",3.5737,0.782341953269,4.305056767722326
"CCc1nc2ccccc2n1C1CCN(c2ncnc3c2CCCC3)CC1
",4.109,0.677727409557,2.5000996156841757
"Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.50754,0.906175599394,3.9921033511830393
"C[C@H]1CN(C(=S)NC[C@H]2CCCO2)C[C@@H](C)O1
",1.1491,0.761086126278,3.397084262140812
"C[C@@H](NC[C@@H]1CC[NH2+]C1)c1cccs1
",0.982,0.774475221928,4.47627511849347
"C#Cc1cccc(NC(=O)NCCCOC[C@H]2CCOC2)c1
",2.2326,0.601163557201,2.8365129665676534
"Cc1nn(CCNC(=O)c2cc(CC(C)C)no2)c(C)c1Cl
",2.7698400000000003,0.881318912776,2.534866434109833
"O=C(CN1CC(=O)N2CCC[C@@H]2C1=O)c1ccccc1
",0.7025,0.7744445740870001,2.574168663881647
"COc1ccc2ccc(OC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2c1
",4.2712,0.434458125816,2.051463006372435
"COc1ccc2c(c1)NC1(CCN(C(=O)C3=Cc4ccccc4OC3)CC1)NS2(=O)=O
",2.1937,0.743958259271,3.4935433345909006
"CSC(C)(C)CNC(=O)COc1ccc(C)cc1
",2.6316200000000003,0.858010822255,2.2170198215963097
"Cc1ncccc1N[C@H](C)c1cnccn1
",2.35312,0.852492556051,2.779389673357992
"Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)NC3CCCCC3)c2=S)c1
",4.82761,0.590730304948,2.2541127237190266
"CC(C)c1cccc(-n2cc([O-])c(C(=O)NCCCCC#N)n2)c1
",2.49298,0.790515947639,2.819329474483704
"CC(C)CC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
",1.9662,0.869181593907,2.024461047388412
"COC(=O)CCC1CC[NH+](Cc2ccc(C#N)o2)CC1
",0.89938,0.8243055857930001,4.010531989723422
"COc1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1
",2.5289,0.831171651074,1.8157424126472304
"C[NH+](Cc1cccc2[nH]ccc12)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",1.5384,0.905745256059,4.342545379918774
"Cc1nnc(-c2cccc(C(=O)Nc3cccnc3-n3ccnc3C)c2)o1
",3.18644,0.591233150641,2.3984443050332893
"CC(C)[C@H]1CN(C(=O)c2ccncc2F)CCC(=O)N1Cc1ccc(F)cc1
",3.2591,0.796031947022,2.8561561777121987
"CC(C)[C@@H]([NH2+]C1CCOCC1)C(=O)Nc1ccc(OC2CCCC2)c(F)c1
",2.8526,0.760108719456,3.6310352265635752
"CCCOc1ccc(Cl)cc1NC(=O)NC[C@@H](O)c1ccco1
",3.5769,0.7025151278139999,2.621320713715677
"C[C@H]([NH2+]Cc1ccccn1)c1cccc(NC(=O)Cc2ccccc2F)c1
",3.2265,0.665708818032,3.1604893877869666
"COC(=O)C(C)(C)[C@H]1CCC[NH+](Cc2nc3cc(Cl)ccc3n2C)C1
",2.2208,0.848416382687,4.3261455487316285
"CNc1nc(NC[C@@H](C)C#N)nc(SC)n1
",1.20678,0.754394732947,3.367710287526431
"COC(=O)c1cc(OCc2ccc(C)cc2)c2ccccc2n1
",3.90882,0.663001379011,1.8298565561906168
"COC[C@@H](NC(=O)CC(F)(F)F)C(N)=O
",-0.4447,0.694159121151,2.898734570290077
"Cc1noc([C@H](C)NC(=O)Nc2cccc3ccccc23)n1
",3.41392,0.760087021064,2.5277517028313903
"O=C(COC(=O)Cc1ccc(Br)cc1)Nc1cccc(I)c1
",3.7781,0.5149491658609999,1.8896496599162853
"O=C1CC2(CCCCC2)C(=O)N1Cc1nc2ccccc2o1
",3.0372,0.7904747622920001,2.882382678106117
"C/N=c1\scc(-c2cc3ccccc3o2)n1/N=C/c1cccc(O)c1O
",3.7867,0.415111766188,2.819455951002123
"Cc1cccnc1[C@@H](NC(=O)CCn1cc([N+](=O)[O-])cn1)C(C)C
",2.39832,0.619823037642,3.0044673434408478
"CS[C@@H]1CCC[C@@H]1NC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F
",3.8242,0.8390434358200001,3.1838333578622144
"CCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1OC
",3.6877,0.726831607845,1.9092050823304876
"Cc1ccccc1COC1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CC1
",3.60092,0.51297294677,2.4134975443201143
"CCN(C1CCCCC1)[C@H](C[NH3+])CC(=O)NC
",0.3876,0.7230519572669999,3.6106213712541866
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](CCC(=O)N2CCc3ccccc32)C1
",1.4599,0.8181958682520001,4.211549540782562
"Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)Nc1ccccc1C(=O)N(C)C
",4.17374,0.760677272121,2.553434538404998
"CC(C)C(=O)NCCN(C)Cc1cc(F)cc(C(F)(F)F)c1
",3.0485,0.8079088845319999,2.2651283969745557
"CCn1c(N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc(=O)n(C)c1=O
",1.2322,0.884541395983,2.9048413064314915
"COc1cccc(N2/C(=N/C(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1
",-0.1733,0.6938661390399999,3.761528149844732
"CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-]
",0.43792,0.838152344738,3.047691603905589
"CCOc1ccc(F)c(C(=O)Nc2ccc(O)cc2)c1F
",3.3214,0.834918592328,1.9122197477531253
"O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(F)cc1
",5.0968,0.305504599073,2.1004319544882577
"C[C@@H](CC1CCCC1)C(=O)NCC1(C(=O)N(C)C)CCCC1
",2.9676,0.811957194605,3.1665732124692942
"CCOC(=O)c1sc(N)c(C(=O)Nc2ccc(C)cc2)c1C
",3.3761400000000004,0.8304786788770001,2.0134479725713716
"Cc1nn(C)cc1[C@@H](C)NC(=O)C(C)(C)c1ccc(Cl)c(Cl)c1
",4.19032,0.859759429085,2.887398707701516
"O=C1N[C@@H](c2cc(Cl)c3c(c2)OCO3)Nc2ccccc21
",2.9228,0.842729833856,2.9281570318307217
"CCc1nc(CSCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)no1
",2.52604,0.6614941838639999,3.2764037142291738
"CC(C)(C)Oc1cc(CNC(=O)N2CCC[C@@H]2C(=O)NC2CC2)ccn1
",2.2115,0.845567300208,2.8807075603830192
"Cc1ccc([C@H](C)O)c(O[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.7829200000000003,0.92277555381,3.458278912068457
"COc1ccc(OC)c([C@H]2CCCN2CN2C(=O)C(=O)c3ccccc32)c1
",3.0277,0.753200233957,2.656312749041096
"CC(C)[C@](C)(CNC(=O)OC(C)(C)C)NC(=O)c1ccncc1F
",2.8899,0.857299677284,3.1005886221621246
"Cc1ccc(C(=O)Nc2cc(C)nc(C)n2)cc1
",2.65416,0.875768120914,1.7875200413765313
"O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",2.5672,0.478760415067,2.1803344471105763
"Cc1ccccc1OS(=O)(=O)c1cc(F)c(F)cc1F
",3.1800200000000003,0.6365147025110001,2.119485026160669
"C=CCN(CCc1ccccc1)S(=O)(=O)c1cn(C)c(C)n1
",2.14792,0.7374439493430001,2.4782507216255976
"COc1ccnc(N2CCN(C(=O)c3cnc(C4CC4)s3)CC2)n1
",1.7815,0.847198862991,2.5465170849264744
"CCCN1CC[NH+]([C@@H]2C[C@@H](C)CC[C@@H]2C[NH3+])CC1
",-0.3564,0.73287510543,5.372732880047828
"C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O
",3.93784,0.34106521311899995,2.483936403697585
"CN(Cc1cccs1)[C@H]1CCC[C@H]([NH3+])C1
",1.733,0.84069829067,3.894507092244021
"Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)C(c2ccccc2)c2ccccc2)C3)n1
",5.15134,0.409451970698,3.1179450849653487
"Cc1cc(NC(=O)c2ccc3ncsc3c2)ccc1Br
",4.61952,0.702481197945,2.0337360383064187
"O=C(NCCNS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
",2.4137,0.765093369126,1.8443455505579145
"Nc1ccc2nc(NCC3CCCCC3)oc2c1
",3.4022,0.7971062504690001,2.3440319717103466
"COc1ccccc1CC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(N)=O)C1
",3.8514,0.601583785601,2.765219328365463
"O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(Cc2ccco2)C1
",3.939,0.8360662267290001,2.7076921757676367
"CCCCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2O)cc1
",2.8236,0.426374113966,2.0377717128830355
"CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@H](CC(C)C)NC(N)=O)C1
",-1.5648,0.649892984604,3.7793269650680887
"Cc1ccsc1C(=O)OCC(=O)NCc1ccccc1F
",2.66882,0.8607331497380001,1.9554271927920122
"CC(=O)N[C@@H](CC(=O)N[C@H](C(N)=O)C(C)(C)C)c1ccc(Cl)cc1
",1.9235,0.732020392735,2.9436204753601007
"COCCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
",0.8358,0.735744659368,4.211249229487679
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2ccc3cnsc3c2)CC1
",3.8071,0.656650194658,2.3773733566284747
"Cc1ccc(S(=O)(=O)CCCN2CC[C@@H](C[NH+]3CCCCC3)C2)cc1
",1.54952,0.80450749118,3.7596850763267704
"CC(=O)N1CC(C(=O)Nc2ccccc2)C1
",1.1034,0.8184084331039999,1.6576656082154653
"CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2nc(C)c(C)nc2c1
",3.35604,0.68230363036,2.1398478275041324
"Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1
",3.0493200000000003,0.617778630295,2.251363703602397
"Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCO[C@H](C(N)=O)C2)no1
",0.8489200000000001,0.8448416470000001,3.1634154436866404
"CCc1nn(C)cc1CNC(=O)N(C)[C@@H](C)c1cccnc1
",2.2801,0.923028165894,3.048329328484426
"CCOc1cccc(/C=N/c2ccc(C)c(NC(C)=O)c2)c1O
",3.80832,0.799526320107,2.2829847248969117
"COc1ccc([N+](=O)[O-])cc1OS(=O)(=O)c1ccc(Cl)cc1
",3.0245,0.464978165533,1.948657203340604
"CCc1ccc(C(=O)/C=C/Nc2ccccc2OC)cc1
",4.0661,0.61699209656,1.934607466586016
"CC/C=C(/C)C(=O)N[C@H]1CCCc2cc(OC(F)F)ccc21
",4.1379,0.7984612995839999,2.996508395319232
"CCN1c2ccccc2C2=C([C@@H](c3cccc(F)c3)C(C#N)=C(N)O2)S1(=O)=O
",3.17188,0.827632904166,3.2912183078897144
"O=C1C[C@@H]([C@@H]2CCCC[NH+]2Cc2ccc(N3CCCC3)nc2)CN1
",0.7553,0.8716640550820001,4.4846406793065245
"COC(=O)c1ccc(COC(=O)c2cc(Cl)ccc2O)cc1
",3.1892,0.862956647325,1.7425205829118529
"CNC(=O)CSc1ncnc2sc(C)c(C)c12
",2.14624,0.686039765757,2.3833510335590495
"CC[C@@H]1COCCN1C(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C
",3.2132,0.890447748628,3.051244202585674
"CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(C)cc1C
",4.63424,0.536404329722,1.875828379033784
"O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccco1
",3.0179,0.565931172686,3.1473844617358684
"COc1ccc(SCC(=O)N[C@H](C)C(N)=O)cc1
",0.7773,0.759279479722,2.298129171950519
"O=C([O-])[C@H](c1c[nH]c2cc(F)ccc12)[NH+]1CCN(CC(=O)N2CCOCC2)CC1
",-1.8427,0.64881471913,4.077564841374782
"Cc1ccc(S(=O)(=O)N2CCNCC2)c(C)c1
",0.8973399999999999,0.8657038387279999,2.018130738960032
"C[C@@H](CNC(=O)COc1ccc(F)cc1F)Oc1ccc(F)cc1
",3.0664,0.833375800721,2.3872242790425577
"Cc1cc(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)ccc1F
",2.8833,0.8290157574410001,2.8122402526907115
"CCCC[C@@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(F)c1
",2.6447,0.7517652994490001,2.3993239945159246
"COCC[NH2+]CC(=O)Nc1cnn(C)c1
",-1.4316,0.602020805592,3.586079272650071
"c1csc(Cn2cccc2CN2CCCC[C@H]2C2OCCO2)c1
",3.3253,0.82503753638,3.147939833859746
"CCc1nnc(CSCc2cnc(C)s2)n1C
",2.57582,0.833768929369,2.8697771587636343
"COc1ccc(NC(=O)c2cccc3ccc(C)nc23)cc1F
",3.94322,0.7697922886390001,1.8764477019679155
"CN1c2ccccc2N(C)C1C1=C(N)N2CCC[C@@H]2C1=O
",1.1161,0.848100767467,3.447708620947356
"Cc1ccc2cc(C(=O)NCc3ccccc3S(=O)(=O)NC(C)(C)C)[nH]c2c1
",3.4831199999999995,0.599811157633,2.3189789732340915
"C[C@H]1OCC[C@H]1C(=O)NCc1ccc(C(=O)NCC[NH+](C)C)cc1
",-0.3979,0.6591375946019999,3.805568777803925
"CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C)CN2)cc1
",-0.2707,0.734320274193,3.0030460077000747
"Cc1ccc(C(=O)N2C[C@@H](C(=O)[O-])C[C@H](C(=O)N3CCOCC3)C2)cc1F
",-0.17887999999999998,0.752735233495,3.3070236991421686
"CN(C(=O)C[C@H](O)c1cccc(F)c1)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.9551,0.819940046565,4.157039995784632
"C[C@H](CCCO)NC(=O)c1cc(F)ccc1Br
",2.479,0.87706434768,2.454794401923793
"O=C1CCC(=O)N1Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
",3.0841,0.7021517104199999,2.754866774521755
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",3.5827,0.599137271579,2.7268091287244283
"COC(=O)[C@H]1CCCC[C@@]1(C)NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1
",2.1341,0.481233930798,3.530186291506048
"CC1(C)O[C@H]2[C@H](O)[C@H](OCc3ccccc3)OC[C@H]2O1
",1.4405,0.916893396884,3.4631131293303787
"CC(C)(C)NC(=S)N/N=C/c1cccnc1
",1.6781,0.469618349111,2.4236348389846967
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCn3ccc4ccccc43)CC2)cc1
",2.867,0.60678972567,2.1351629948729247
"Cc1nn(C)c(C)c1CCC(=O)N[C@@H](C)C(C)(C)c1ccccc1
",3.45204,0.864356174146,2.823187235856123
"C/[NH+]=C(/NCc1nc(C(C)(C)C)cs1)N(C)Cc1cnn(C)c1
",0.4621,0.642646858549,3.492933179567241
"CC[C@H](O)C[NH+]1CCC(NC(=O)c2ccc(-n3cccn3)cc2)CC1
",0.4203,0.727084385372,3.7783504609421534
"C[C@@H]1NC(=O)C[C@@]1(C)c1ccoc1
",1.4457,0.715665590948,3.9397961026975903
"COc1cc(/C=C/C(=O)N2CC[C@@H](C)[C@H](O)C2)ccc1OC(F)F
",2.5391,0.834949074948,3.125592303531928
"CCC[C@@H]1C(=O)NC(=O)C[C@H]1c1ccc(F)cc1
",2.3721,0.8364338066470001,3.062735932526832
"Cc1[nH]ncc1C(=O)NCC(=O)Nc1ccc(-n2cccn2)cc1
",1.27232,0.664723725598,2.2110689243913555
"Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCC4)cc1C
",4.43924,0.719599509514,2.1992796267324923
"CC(C)c1nn(C)c(Cl)c1C[NH+](CC(N)=O)Cc1ccccc1
",1.2673,0.809222432131,3.9208010856514335
"COc1cccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
",4.3525,0.601838144182,3.6752416225887186
"Cc1cc(N2CCC[C@H](c3cc(=O)[nH]c(C)n3)C2)n2nc(C)c(C)c2n1
",2.43028,0.766095249786,3.4401544781912383
"COc1cc(OC)cc(-c2[nH][nH]c(=O)c2CC[NH3+])c1
",0.1716,0.7365109039409999,3.1580405255274204
"Cc1ccc(C)c(Sc2ncccc2C(=O)N2CCO[C@@H](C)C2)c1
",3.71054,0.8287635059990001,2.7694042007012314
"CC[C@@H](SC)C(=O)OCc1ccn(-c2ccccc2)n1
",3.0571,0.758086154118,2.842249635541565
"CC(C)C[C@@H]1C[NH2+]CC[C@@]12CCC[C@H](C(F)(F)F)C2
",3.3547,0.7825208723170001,5.312444842673126
"CC(C)/N=C1/O[C@](c2ccccc2)(C(C)(C)C)NC(=O)N1C(C)C
",4.1001,0.8723363715629999,3.617205346063223
"Cc1cc(C(=O)N2CCN(C(=O)N[C@H]3CCCC[C@H]3C)CC2)c(C)o1
",2.94254,0.886212010497,2.9695041822719985
"C[C@@H](CNCc1c[nH]nc1-c1ccc2c(c1)OCCO2)[NH+]1CCC[C@@H](C)C1
",1.6408,0.728546840359,4.67528127602338
"CC(=O)c1ccc(OCC(=O)NCc2nc(-c3ccccc3)cs2)cc1
",3.7079,0.629326597043,1.922948874079044
"CC[C@@H](COC)NC(=O)[C@H](C)c1ccc2ccccc2c1
",3.4845,0.862587350938,2.7653369353112858
"[NH3+][C@@H](Cc1ccc(F)c(F)c1)c1ccc(F)cc1Br
",3.3921,0.8753920716399999,3.162434854680562
"CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)Cn1ccnc1
",1.3988,0.921489710811,2.8775812830871987
"Cc1nsc(N[C@@H]2CC[NH+](C3CC3)C2)c1C#N
",0.5547,0.838533333982,5.205883511452397
"Cc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
",2.88272,0.684879425035,2.4797391048482758
"NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1
",2.8959,0.683369776377,1.8323477400597987
"COC(=O)C[C@H](NC(=O)Nc1cc(-n2cccc2)ccc1F)C1CC1
",3.0796,0.780891383168,2.9042395818212765
"CC[C@@H](CO)N1CC[NH+](Cc2ccc(Oc3cnccn3)cc2)CC1
",0.7403,0.7896332798019999,4.0002470362846205
"COc1cc(NC2CCN([C@H](C(N)=O)c3ccccc3)CC2)cc(OC)c1
",2.8067,0.779753150495,2.6021760857044343
"COc1ccc(C(=O)CSc2nc3sccc3c(=O)n2C)cc1F
",3.1177,0.390313344014,2.2794369371702725
"CO[C@@H](C)[C@H]([NH3+])c1ccc(F)c(F)c1
",1.2827,0.796312277431,3.7468098074037712
"CCCNC(=O)CN1CCN(c2ccc(NC(C)=O)c(C(=O)[O-])c2)CC1
",-0.3433,0.713015532969,2.4115179510021214
"Cc1ccc(NC(=O)N[C@H]2CC=CCC2)cc1OCC(F)F
",3.86912,0.7851302348620001,2.9272906960961897
"COc1cc([C@H]2N=[NH+]C(=S)N2/N=C/C(C)=C/c2ccco2)cc(OC)c1OC
",2.5266,0.5662231138,4.0310849096423915
"O=C1c2ccccc2CC[C@@H]1S(=O)(=O)c1ccccc1
",2.658,0.84934940688,2.56886582987355
"CC[C@H]([NH3+])CSCc1ccc(O)cc1
",1.6459,0.785886758971,3.4264179761381235
"COc1ccccc1CNc1nc(-c2ccncc2)nc2c1CCC2
",3.648,0.7522790013770001,2.2144356436610497
"COc1ccccc1[C@H](C)[NH2+][C@@H](CO)c1cnn(C)c1
",0.7867,0.8330228519589999,3.931507862365915
"Nc1ccc(SC[C@@H](O)CO)c(C(F)(F)F)c1
",1.7329,0.578333871626,3.003723498913762
"COc1nc2ccccc2nc1C(=O)Nc1ccc(F)cc1
",3.0298,0.7978977602480001,1.8950574231208213
"O=C(/C=C/c1ccnc(Cl)c1)N[C@@H]1CCN(CC(F)(F)F)C1
",2.501,0.679185242711,3.05837573453739
"Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)N2CCCC2)cc1
",2.05004,0.867056115813,2.132211725636555
"O[C@@H](COc1ccccc1)[C@@H]1CCOC2(CCCCC2)C1
",3.5558,0.899192570005,3.62121135669538
"CON(C)C(=O)[C@@H]1C=C[C@H]([NH3+])C1
",-0.8072,0.456519563648,4.948303202558139
"CC(C)c1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2Cl)cc1
",3.4127,0.556137537846,1.923272640858917
"O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)NC[C@@H]1CCCO1
",4.2959,0.638949534915,2.9191075137700384
"CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccncc1)CC2
",0.1856,0.787239017631,2.962959142260836
"CCCN(CCC)C(=O)c1noc2c1COc1ccccc1-2
",3.4962,0.828798608398,2.497760719824118
"CC(=O)c1cnc(-c2ccccn2)s1
",2.4077,0.7054802270209999,2.2408340472305994
"CSc1ccc(NCC(=O)Nc2ccnn2C2CCCC2)cc1F
",3.9098,0.7515099048389999,2.4610923357625936
"O=C(CSc1nc2ccccc2n1-c1ccccc1)C1CCOCC1
",4.1133,0.623735549623,2.205544167569574
"COc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(C(C)C)C3)[nH+]2)c(F)c1
",2.3678,0.941341942928,3.9173808246624224
"C=C(Br)CN1CCN([C@@H](CC)CO)CC1
",1.2835,0.829314661687,3.1204819683349068
"CCn1c(S[C@H](C(=O)N2CCOCC2)C(C)C)nc2ccsc2c1=O
",2.4534,0.587704877349,3.0930219994036943
"Cc1cccc([C@H](C)NC(=O)N(CCCCO)C2CC2)c1C
",3.31094,0.745958896422,2.7511548896445763
"CCOc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1
",0.7356,0.818070671768,2.2746936856212177
"CCc1noc(CC)c1CNc1ccc2ccc(F)cc2n1
",4.0988,0.741475624744,2.611437642901043
"COc1cc(NC(=O)NCCc2c(C)nn(C)c2C)cc(OC)c1OC
",2.42694,0.7898657132520001,2.189485827491829
"O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@H]1CCCN(C(=O)[C@H]2N=NC3=C2CCC3)C1
",4.9422,0.7113480543459999,3.4286318667968594
"COc1cccc2c1OC[C@@H](NC(=O)Cc1cnn(-c3ccccc3)c1)C2
",2.5433,0.7552153924070001,2.7910936870903904
"CCn1nnc2cc(C(=O)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)ccc21
",2.8665,0.628479207452,2.314176032991172
"Cc1noc(C)c1[C@@H](C)Nc1nc2cccc(Cl)c2s1
",4.72764,0.726226102271,3.053364745431675
"COc1ccc(S(=O)(=O)NC[C@](O)(c2ccccc2)C2CC2)cc1
",2.2713,0.80721886015,2.6043299047601227
"CC(=O)N[C@@H]1C(=O)N=C(SCC(=O)Nc2c(Cl)cccc2Cl)NC1=O
",1.1822,0.661345510861,3.1027534021186245
"CCN(C[C@H](C)C#N)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2
",2.41948,0.8915903391500001,3.29925271906919
"Cc1ccc(OC(=O)CCc2nc(C(C)(C)C)no2)c(C)c1
",3.5221400000000003,0.623612041737,2.2685864341098334
"Cn1cc(C[NH+](C)CC2(CS)CCC2)cn1
",0.5349,0.734719228523,4.606195252561396
"Cc1ccc2nc(C(=O)N(C)Cc3cc(-c4cccnc4)no3)c(F)n2c1
",3.10402,0.548336978062,2.769399688111747
"CSCC[C@@H](NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)c1nnc2ccccn12
",4.40944,0.428136006621,3.004056250046231
"COCc1cc(C(=O)NC2[C@H](C)CCC[C@H]2C)no1
",2.3755,0.908949396076,3.292092886924456
"CC[C@@H](C(=O)N(C)Cc1cccc(C)n1)/C(N)=N/O
",1.12102,0.365297120369,3.051660611728945
"Cc1ccc(S[C@H](C)C(=O)Nc2cccc(C(N)=O)c2)cc1
",3.21322,0.8197009830740001,2.2166317244491167
"CCC1(CNC(=O)C(=O)Nc2ccc3nc(C4CC4)oc3c2)CCC1
",3.3402,0.802014017447,2.590643983429389
"Cc1nc(-c2cccs2)sc1C(=O)N1c2ccccc2C[C@@H]1C
",4.77142,0.643316126449,2.7693281585785066
"COc1ccc(F)cc1NC(=O)N1CCC(c2ccn[nH]2)CC1
",2.9689,0.904966259537,2.3083586540927143
"CC(C)C(=O)NCCNC(=O)c1cc(Cl)ccc1-n1cnnn1
",0.8177,0.772475465179,2.287551792204603
"C[C@@H]([NH2+]C[C@@H]1CCCS1(=O)=O)c1ccc(N2CCC(O)CC2)cc1
",0.8493,0.8359217415369999,4.125527165728555
"CCOc1ccc([C@H](NC(=O)c2ccc(C)cc2)n2nnc3ccccc32)cc1
",4.11532,0.5208140151380001,2.6026883221109127
"CSc1nnc2n(N)cnn12
",-0.6385,0.47436382206,3.421982966570183
"O=C(/C=C/c1ccco1)Nc1ccc(NC(=O)c2ccco2)cc1
",3.7768,0.679331144505,2.062459617176831
"O=C1C[C@@]2(CCc3ccccc32)C(=O)N1CC[NH+]1CCOCC1
",-0.4554,0.798112654779,4.655020082435973
"CCOC(=O)[C@@](C)(O)[C@H]1CCO[C@H](C(C)C)C1
",1.7517,0.7712079018269999,3.865851185217736
"CCOc1cc(CNC(=O)/C=C/c2ccc(OC)c(F)c2)ccn1
",2.9576,0.785572558157,2.18918235150133
"O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1C[C@@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
",2.0049,0.6748863954979999,3.759393875082495
"C[C@@H](C(=O)[O-])N1CC[C@@]2(CCC1=O)Nc1ccccc1S(=O)(=O)N2
",-0.7624,0.754758691367,4.536712157668071
"CCOC1CCN(C(=O)c2sc(-c3ccccn3)nc2C)CC1
",3.15462,0.8514724626000001,2.3124369757710355
"Cc1cc(CCCC(=O)N2CCC[C@@H]2c2nnc3n2CC[NH2+]C3)ccc1F
",1.48902,0.873125314083,3.7323532931124097
"CCCCNC(=O)NC(=O)CN1CCOC[C@@H]1C1CC1
",0.7231,0.7169620909819999,2.8524966135635434
"C=CCNc1nnc(S[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)s1
",3.3115,0.578275428784,3.4274821044845307
"C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2C(=O)c2ccco2)C1
",4.3527,0.5669416704370001,2.837759521239967
"CCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)Nc1ccc(C)cc1O2
",2.99342,0.917404426388,2.432126510283725
"COc1ccccc1-c1nc(Cn2c(=O)c3cnc(-c4ccncc4)nc3n(C)c2=O)c(C)o1
",2.57252,0.395096621105,2.598054684810011
"COC(=O)[C@H]1CN(C(=O)COc2ccc(C#N)cc2)c2ccccc2O1
",1.90428,0.785835235491,2.696070398220858
"CCN(CC)c1ccc(CNC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)c[nH+]1
",1.95622,0.730673906997,3.5833926078252
"Cc1ccc(C)n1Nc1snc2ccccc12
",3.58984,0.726574191522,2.7712424060163805
"Cn1cnnc1CNC(=O)c1ccc2cc[nH]c2c1
",1.2264,0.747519659278,2.334210901566476
"Cc1nnc(NCCc2cccc(F)c2)s1
",2.64022,0.884904637236,2.0167200472546867
"CC[C@@H](C)[C@@H]([NH2+]C)c1cc2ccccc2o1
",2.7132,0.835863833227,3.828984058806325
"CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C(C)C)n3nnc(-c4ccccc4)n3)n2)cc1
",4.2578,0.407774343605,2.8772153110801617
"COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(Cl)cccc1Cl
",3.4953,0.416118687078,2.411573225136035
"Cc1cccc(NC(=O)C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1
",1.69592,0.8002873224789999,1.868086687681659
"CC(=O)c1cccc(S(=O)(=O)NC[C@@H]2COC3(CCCCC3)O2)c1
",2.2433,0.8231474538689999,3.3228357784079208
"C[C@H](CN(C)C(=O)CCc1nc2ccccc2o1)C(=O)[O-]
",0.6048,0.7916464689749999,3.14475040487938
"CCCn1nnnc1CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O
",0.8129,0.8385129823880001,3.4990227626307444
"Cc1nn(C)c(C)c1NC(=O)c1sc2ccccc2c1C
",3.81236,0.757836176575,2.146021604517051
"OC[C@H]1CC[NH+](Cc2cnc(Cl)s2)C1
",0.1936,0.8023506224860001,5.205446169150132
"CNC(=O)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1
",2.1163,0.716688007025,2.9565597034763087
"CCN[C@@H](Cc1nc(C)cs1)C1([NH+](C)C)CCCCC1
",1.81952,0.8441781499609999,4.2274988113657415
"C[C@@H](CCc1ccc(OC(F)F)cc1)[NH2+][C@@H]1CCc2n[nH]cc2C1
",2.4531,0.815600780851,4.360482969387812
"CCNC(=O)c1ccc(C)c(NC(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)c1
",3.29212,0.744370346698,3.0188922335551247
"CC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])o2)NC(=O)N[C@]1(O)C(F)(F)F
",0.9978,0.563981641536,4.0007943763510125
"Cn1cnc(S(=O)(=O)N[C@H]2CCCOc3c2ccc2ccccc32)c1
",2.7655,0.777796182788,3.03131007632677
"CN(Cc1nccs1)C(=O)C(C)(C)Cc1cccc(Cl)c1
",4.0238,0.8026851456199999,2.52820887242156
"N#C[C@]1(NC2CC2)CCC[C@H](SCc2ccccc2)C1
",3.87678,0.8632485788609999,3.43291366001654
"Cc1ccc2c(c1)S(=O)(=O)NC1(CC[NH+](Cc3ccccc3OC(F)F)CC1)N2
",1.87542,0.7054568345469999,4.287864990564411
"COc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1
",3.665680000000001,0.8000037829359999,3.3312965284397027
"CCC1(CC)[C@@H](NC(=O)N[C@@H](C)c2ccc3c(c2)CC(=O)N3)[C@@H](C)[C@@H]1OC
",3.3811,0.70122135932,4.140794616490388
"Cc1cc[nH+]c(N(C)C[C@H]2CCCN2C(=O)OC(C)(C)C)c1
",2.64482,0.859259397978,3.8396656588753473
"Cc1cc(OCC(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1Br
",2.90042,0.429947982682,2.2790686274809904
"CC(=O)Nc1ccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
",3.05504,0.765869361487,2.6271013848127893
"CCN(CC)C(=O)c1cccc(S(=O)(=O)NC2CC2)c1
",1.6093,0.874567822572,1.9402927184683616
"COc1cccc(C(=O)O[C@H](C)C(=O)NC(=O)Nc2ccccc2)c1O
",2.2944,0.7080349641629999,2.3739056373060965
"CC[C@@H]1CCC[C@]2(CC[NH2+]C[C@@H]2CC(C)C)C1
",3.2024,0.765770660257,5.227160409983248
"CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)C(=O)N2
",1.2901,0.733803478457,3.1887566981414914
"Cc1[nH+]ccn1[C@@H](C)[C@H](C)C[NH2+]C(C)C
",0.77952,0.7593734791879999,5.895194856108066
"O=C(NCCNc1nc2ccccc2s1)NC[C@@H]1CCOC1
",2.0439,0.7154650106139999,2.733694357100198
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1cc(-c2ccco2)on1
",2.0844,0.715471493126,3.8540997931502523
"Cc1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])c2ncccc2c1
",3.63262,0.571829349749,2.080011537021692
"Cc1ccc(NC(=O)c2cc3c(=O)c4ccccc4oc3o2)c(C)c1
",4.40834,0.564453887636,2.2522876392102287
"O=C(NCCc1ccccc1)Nc1cccc(C(=O)Nc2cccc(F)c2)c1
",4.4422,0.568636475493,1.722675920731037
"CC(C)[C@H](C)[NH2+]CC(=O)NCC(F)(F)F
",0.2728,0.7121423722210001,4.128185582435826
"O=S(=O)(c1ccc(-c2ccno2)s1)N1CCc2ccccc21
",3.1545,0.7287140430239999,2.5300041264175253
"COc1ccc([C@H]2C[C@@H](C)[NH+](Cc3csc(-c4ncccn4)n3)C2)cc1
",2.5696,0.751366118212,4.2201392750270745
"C#CCN(CC(=O)[O-])[C@H](C)c1ccccc1[N+](=O)[O-]
",0.3409,0.427934230988,3.635954729376003
"O=C1CC[C@@H](Cn2c(CCCl)nc3cccnc32)N1
",1.4912,0.8706687633,3.1441341123459754
"CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(Br)cc1O
",2.5845,0.831423647633,3.1559143252601345
"COc1ccc(CN(C)C(=O)CS[C@@H](C)[C@@H](C)O)cc1F
",2.2952,0.8400780734119999,3.121489808285768
"O=C1NCC(=O)N2CCc3ccccc3[C@H]12
",0.2422,0.691533894888,2.8245973656656838
"C[C@@H](C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(O)cc1
",2.8465,0.8903167441140001,2.3376741204138085
"Cc1c(C[C@@H](C)O)c(=O)oc2cc(OCC(=O)[O-])ccc12
",0.15342,0.8076272036259999,3.2299653148333096
"NC(=O)c1ccc(NC(=O)CCc2ccc(F)c(F)c2)cc1Cl
",3.2884,0.8627057104770001,1.883005707039768
"COc1ccc(NC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1OC(F)F
",3.0249,0.798308233541,2.762267696724992
"O=C(Nc1cccc2ccccc12)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",1.0579,0.815650926922,3.7714194282761913
"O=C(Cc1nc(-c2ccccc2)cs1)Nc1ccccc1
",3.9913,0.762464747157,1.6826185583974294
"COc1cc(/C=C(\C#N)C(=O)C(C)(C)C)cc(Cl)c1OC
",3.87938,0.605153890023,2.4248634805720304
"CCc1sc(C(=O)NCCc2ccc(OC)c(S(N)(=O)=O)c2)cc1C
",2.24742,0.768918763463,2.310335172828226
"COc1cccc(C2(C(=O)N3C[C@H]4C[NH+]5CCCC[C@@H]5[C@@H]4C3)CCCC2)c1
",2.0326,0.8888941691600001,4.617060670860241
"CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc(C)[nH]c3=O)CC2)c(F)c1
",2.00984,0.780145565214,2.479071844598149
"CC(=O)N1CCC(NC(=O)c2c(C)nn(C)c2Cl)CC1
",1.1226200000000002,0.901121901234,2.2445568210324627
"Cc1c(Cl)cccc1NC(=O)c1ccc(CNC(=O)C2CCCC2)cc1
",4.70712,0.7649937302600001,1.7823679510021222
"CCN[C@]1(C#N)CCC[C@@H]1CC[NH+]1CCCC(C)(C)C1
",1.75338,0.810257713957,5.411695563603781
"COc1ccccc1Oc1cc(-c2ccc(C(=O)Nc3ccccc3)cc2)ncn1
",5.1968,0.466008981667,1.9486343474235035
"COc1ccc(CC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1
",3.1411,0.649386575916,1.9541488740790456
"COc1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1
",2.8354,0.552622106374,2.2534663901221954
"C#CCN(CC#C)C(=O)c1cc(C)cc(C)c1O
",1.71764,0.8248627792990001,2.8012385029149907
"CCc1ccc([C@H]2CC(=O)NC(=O)[C@@H]2CC)s1
",2.4668,0.838246777818,3.561797157115244
"CN1CCN(C(=O)c2nc3cccc([N+](=O)[O-])c3[n-]2)CC1
",0.4878,0.60135469119,3.265982081970632
"CC[C@H](C)C[C@@H](C)[NH2+][C@@H]1CC[C@H]([NH3+])C1
",0.5375,0.66326578163,5.833875085622983
"Cc1nccn1CC[NH+]1CCN(Cc2cc(F)ccc2F)CC1
",0.8704200000000001,0.8978718759819999,3.52993347926754
"COC(=O)c1cc(NC(=O)NCc2ncc[nH]2)ccc1C
",1.82642,0.7527825493420001,2.1509372319054414
"Cc1ccc(C)c(C(=O)Nc2cccc(Cl)c2C)c1
",4.51756,0.818974880165,1.6201900677848735
"COC(=O)C1(NC(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)CCC1
",2.152,0.6394420769120001,4.814983035685135
"CCOC[C@]1(C(C)C)CCC[NH2+]1
",0.7749,0.676921785172,4.887766310648874
"Cc1c(C(=O)N[C@@H](C)C(=O)N2CCc3ccccc32)cnn1C(C)C
",2.48002,0.928868411016,2.8166138388685766
"CC(=O)N1CCCN(Cc2cn3cc(C)ccc3[nH+]2)CC1
",1.11602,0.8411390325329999,3.3796613127398616
"C[C@H]1C[C@@H](C)CN(C(=O)NCCCN2CCCCCC2=O)C1
",2.4666,0.810614445041,2.972298692505792
"O=C1CCCN1c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
",2.7533,0.929734968314,1.913523441612888
"C[C@H](CCC1CCCC1)NC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
",2.226,0.604694441687,2.8542192425475896
"CCc1nc(CCNCc2cnc(-c3cccs3)s2)sc1C
",4.5312199999999985,0.608902570404,2.720665664879064
"COC(=O)c1ccc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1
",0.7114,0.792035615263,2.0980025521301613
"Cc1ccc([C@@H](O)CC[NH+](C)CC2CCCCC2)cc1F
",2.65262,0.825177636499,3.8985179001092
"Nc1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCC1
",3.4461,0.889672396389,2.0293752723867726
"COCCNC(=O)CN(C)S(=O)(=O)c1cncc(F)c1
",-0.3962,0.718495231666,2.29927989795554
"Cc1nccc([C@@H]2CCCN(C(=O)C(C)C)C2)n1
",2.14702,0.8069410518629999,2.8217668046035804
"Cc1ccc(N2C(=O)N(Cc3cc4c(cc3Br)OCO4)C(=O)[C@@H]2C)cc1
",3.84352,0.6901405502689999,2.8566130661785927
"O=C(C1CCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",1.8508,0.848598408832,1.9408397729738347
"CC[C@@H](C)[C@@H](C[NH3+])c1cccc(F)c1
",2.1973,0.7665390752410001,3.5706610274497272
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1F
",1.9602,0.8274852719879999,3.4239151455817813
"COc1ccccc1N(C(=O)c1ccc(=O)[nH]c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
",4.3937,0.330412548234,2.5415179554136884
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2ccc(C)cc2c1
",4.10142,0.822297975693,2.4687887109845286
"CCn1c(=O)/c(=C\c2ccc(C)cc2C)s/c1=C(\C#N)C(=O)C(C)C
",2.27472,0.847760865084,2.7751984233178604
"Fc1ccc([C@@H]([NH2+]Cc2noc(-c3ccoc3)n2)C2CCC2)cc1
",3.0735,0.745831688802,3.791387303480805
"COc1ccc(-c2nsc(NC(=O)COc3cccc(C)c3)n2)cc1OC
",3.54822,0.653820099894,2.1252622255742843
"Cc1cc2ccccc2n1CCC(=O)N[C@H]1C=CS(=O)(=O)C1
",1.76672,0.940778714482,3.020718735798422
"CCCC(CCC)C(=O)N1CCC[C@H](C(=O)[O-])C1
",1.1913,0.723888916703,3.19097720962713
"Cc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3oc3ccccc34)C2)cc1
",4.53952,0.535111853286,2.681372698322937
"CCC(=O)N[C@H](c1nnc2n1CC[NH+](Cc1cc3c(cc1Cl)OCO3)CC2)C(C)C
",1.5247,0.726802803389,4.374351607146412
"Cc1nn(CCC#N)c(C)c1C[NH3+]
",0.15552,0.735983186451,3.392556673085748
"O=C1c2ccccc2N[C@H](c2ccco2)N1C[C@H]1CCCO1
",3.0251,0.935749132699,3.1645809524790707
"O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccccc2)CC1
",4.4153,0.8662484245440001,1.774126914190827
"Cc1oc(C)c(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1C
",2.31356,0.88651327864,3.3761031659809686
"CN(C(=O)CCl)[C@@H]1CC[NH+](Cc2ccccc2)C1
",0.541,0.80730102704,4.32181318139561
"Cc1ccc(-n2nnc(C(=O)Nc3nc4c(C)cc(C)cc4s3)c2C)cc1
",4.36298,0.551308796291,2.2858638160890337
"O=C(C1CCCC1)N1CCN(CCn2c(=O)oc3ccccc32)CC1
",1.9289,0.856063155897,2.152000024374745
"Cc1c(Cl)cnn1C[C@@H](CS)C(C)(C)C
",3.4370199999999995,0.792546181761,3.4783959530368858
"CC(=O)Nc1ccc(NC(=O)CNc2ccc3ccccc3c2)cc1
",3.8488,0.643080419519,1.7247223900227944
"COc1ccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)cc1Cl
",3.79632,0.51428956548,2.2902316797970137
"CCC[C@@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)CCO1
",1.3034,0.860520653689,2.7938516684907317
"CC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
",3.0677,0.767421619246,2.3810289587772875
"Cc1ccc2c(C(=O)C[NH+]3[C@@H](C)CCC[C@H]3C)c(C)[nH]c2c1
",2.81324,0.8348287626909999,4.352912348962422
"COc1cccc(C[NH+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)c1OC
",1.59962,0.706953534423,4.2587633204283515
"C=C(C)COc1ccccc1NC(=O)COc1cc(C)ccc1C
",4.2758400000000005,0.741577840769,1.9308858464699268
"O=C(NCCc1cc(F)cc(F)c1)C1(c2ccccc2)CCOCC1
",3.3719,0.884956557474,2.266591620792028
"CCc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
",4.6504,0.570765190018,1.9141334792675408
"C[C@](O)(CNC(=O)Nc1cnn(C[C@@H]2CCCO2)c1)c1ccccc1
",2.0913,0.751714457241,3.1461998965577145
"COc1ccc(N(C)Cc2cc(Cl)ccn2)cc1
",3.38,0.8282960317649999,2.0155955164896504
"CC1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
",2.6352,0.880076768187,3.931294111066041
"C[C@@H]([NH2+][C@H](C[C@@H]1CCOC1)c1ccccc1)c1ccc(N(C)C)cc1
",3.5449,0.8159967076989999,3.9029881472461296
"O=C(CSc1nc(-c2ccco2)n[nH]1)N[C@@H]1SC2=C(CCCC2)[C@H]1C(=O)Nc1ccccc1
",4.4289,0.409603869261,3.790703147492118
"CC(=O)N1CCC(CCC(=O)NC2CCC(c3ccccc3)CC2)CC1
",3.8677,0.842655035715,2.096588874079046
"O=C(Nc1cccnc1)c1cc(-c2ccccc2)nc2ccccc12
",4.5491,0.574632410086,1.7657472860726935
"C=CCSC1=C(C#N)[C@H](c2ccc(C)cc2)[C@@H](C(=O)OC)C([O-])=N1
",2.2946,0.606814480712,3.86270069514032
"O=C([O-])c1cnn2c(C(F)(F)F)ccnc12
",0.1116,0.7152823646330001,3.111212518282142
"O=C1CC[C@H]2C[NH2+]CC[C@@H]2N1Cc1ccccc1
",0.7609,0.8341482111380001,3.891447468085613
"CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
",3.1207,0.377898280569,2.5886663085560144
"N#Cc1ccccc1OCC(=O)NNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",2.38858,0.694021958188,3.1883824683729385
"CCOc1ccc(NC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(C)c1
",4.29362,0.742605726619,2.30417102192148
"Cc1nc(C)n(C[C@H](O)COc2ccc(Br)cc2)n1
",2.09734,0.917792406268,2.67324199993009
"CCN(C)[C@@H](C(=O)NCC1CCN(CC#N)CC1)c1ccccc1
",2.03118,0.7819585956990001,2.7701433409727265
"CN/C([O-])=C(\C#N)C(=O)/C=C/c1ccc(F)cc1
",0.72288,0.489847420765,3.0353105594299037
"CCCn1nc(C)c(CN2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c1C
",3.66044,0.7584695710070001,2.2299019618380207
"Cn1c(-c2ccccn2)nn(CCNC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)c1=O
",0.9522,0.644230546877,2.954963767528749
"CCOc1ncccc1C(=O)/N=c1\[nH]nc2cc(C)ccn12
",1.5056200000000002,0.8013684505259999,3.0199343461977453
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(OC(F)F)c1
",3.0976,0.851093245959,3.4594153859663983
"Cc1cccc(O[C@H](C)C(=O)Cl)c1
",2.52772,0.697026116359,2.3690390846644487
"C[C@@]1(CN[C@@]2(C[NH3+])CCCSC2)CCCO1
",0.6528,0.7783864397470001,4.844480246097296
"C[C@H](NC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccncc1
",2.4512,0.888820668603,2.940158737098363
"COc1ccc(S(=O)(=O)N(C)C2CCCCCC2)cc1
",3.0385,0.793537814163,1.8288015096771504
"CC(C)OCc1ccc(N)cc1
",2.1938,0.698758125438,1.76135974322602
"O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCc2ccccc2C1
",2.7565,0.838308307767,2.155003932510237
"COc1cc(Cl)ccc1CNCc1cnc(-c2cccnc2)s1
",4.1569,0.7002613033249999,2.2622761679221703
"CCN(C(=O)[C@@H](C)Nc1cccc(N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1
",2.5129,0.803112084586,3.131829480518688
"O=C(NNC(=S)NC1CCCCC1)[C@H]1COc2ccccc2C1
",2.0657,0.5737322709430001,2.7503491584741346
"Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](C)c1nnc2ccccn12
",1.9489,0.7859458659340001,2.8954566556212034
"O=C(Cn1c(=O)[nH]c2ccccc21)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",0.878,0.759679551368,3.741657852931356
"O=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)NC2CC2)c1
",3.4678,0.560305290423,2.1189811066931683
"CC(C)(C)C1(C)O[C@@H](C(=O)NC2CCCCC2)[C@H](C(=O)NC2CCCCC2)O1
",3.4305,0.7499962866359999,3.5296334239786447
"O=C1CN(C(=O)CCCNC(=O)c2ccc(F)cc2F)CCN1
",0.4332,0.787275546693,2.185574869127679
"COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1OC
",4.02842,0.432607391118,1.8789234588471528
"C[C@H]1CCN(C(=O)c2ccc(NC(=O)OCC(F)(F)F)cc2)C[C@H]1O
",2.6403,0.865669786472,2.9854765933902936
"Cn1nccc1C(=O)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1
",1.6749,0.8539598814120001,3.568183515964481
"O=C(c1ccc(Cn2c(=O)c(=O)n(Cc3cccc(Cl)c3)c3cccnc32)cc1)N1CCOCC1
",2.7806,0.399088996496,2.374344527374248
"O=C(NC[C@@H]1CCC[NH+](CCCn2cccn2)C1)[C@H]1C=c2ccccc2=[NH+]1
",-2.7526,0.521671162175,5.273195180599815
"Cc1ncccc1C(=O)NC1CC[NH+](CC(N)=S)CC1
",-0.54678,0.6781145412809999,3.693250410776053
"COc1ccc(CNC(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)cc1
",3.051,0.7114701861149999,1.971712233746404
"CC(C)C[C@@H](C[NH3+])c1nc2cc3c(cc2[nH]1)OCCCO3
",2.0958,0.90885746081,3.5658689990438344
"CC(=O)Nc1ccc(C)cc1NCC(=O)NCc1cccs1
",2.74322,0.763034462742,2.072242463886509
"C[C@H]1C[C@H](C)CCN1C(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1
",2.0558,0.914526333882,4.314540801633993
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1
",3.4245,0.666460816526,2.2480629292780474
"O=C([O-])[C@H]1C=C[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C1
",1.0136,0.7991533743870001,5.143353825278497
"C[C@@H]1CCCN(S(=O)(=O)NCc2ccc(C(N)=O)o2)C1
",0.4448,0.840209084818,2.9140096355415666
"C[C@H]1CCCN(C(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)C1
",4.0064,0.6990607889300001,2.960048370563726
"CCS[C@@H]1CC[C@@H](N(C)C(=O)C2C[C@H](C)O[C@H](C)C2)C1
",3.3226,0.783012602079,4.257647177041518
"CC[C@H](C)C(=O)N1CCNC(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
",2.7510000000000003,0.922455928655,3.0969984829826966
"Cc1cc(C)cc(OC(=O)c2cnc([C@H]3CCCO3)s2)c1
",3.83064,0.618562909565,3.0093366913515283
"CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C
",3.1978,0.7513364531460001,2.6371633075589656
"C/[NH+]=C(\NCc1cc[nH+]c(N2CCCC2)c1)NCc1ccnn1C
",-1.2198,0.500961083715,4.135842034759248
"Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1C
",3.0076400000000003,0.732194904681,1.9212658786779373
"Cc1cc(NC(=S)NC(=O)c2ccco2)cc(-c2nc3ccccc3s2)c1O
",4.69712,0.321011858637,2.4667663908165096
"Cc1ccn2nc(N3[C@H]4CC[C@@H]3CC([NH3+])C4)nc2c1
",0.77942,0.835549694478,5.0849323471429075
"CSCC[C@@H](NCc1cccc(Cl)c1)c1nnc2ccccn12
",3.9667,0.6783694095980001,2.8486899162238477
"O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(OC[C@H]2CCCO2)c1
",4.8035,0.79041845632,2.419426844809044
"Cc1ncccc1C(=O)N1CC[C@@H](C(=O)[O-])C1
",-0.39798,0.722378256323,2.9641297182263635
"CC(=O)c1ccc(-c2ccc(/C=N/[NH+]=C3/CCCCCN3)o2)cc1
",2.1258,0.5160996863180001,3.2061479688251837
"C[C@@H]1CCC[C@@H](Nc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])[C@@H]1C
",3.3039,0.380744995899,4.073496842898304
"O=C(NCCCOc1cccc2cccnc12)c1cc2ccccc2oc1=O
",3.5401,0.402637564434,2.114427619709568
"CC(C)C[NH+]1CC[C@H](N2CC[NH2+]CC2)C[C@H]1C
",-1.0428,0.681205643907,6.061205415986965
"CCc1onc(C)c1NC(=O)NCc1csc(C(C)(C)C)n1
",3.62112,0.877525039411,2.832558741802142
"C[C@@H]1c2ccccc2CCN1C(=O)c1ccc(-n2ccnn2)cc1
",3.0268,0.721623402525,2.721896534250037
"CCCCNC(=O)[C@H](C)Sc1ncnc2sc(C)cc12
",3.3966199999999995,0.49465977673,2.8383018333437637
"COc1ccc([C@H](C)CC[NH2+][C@H](C)c2ccc(F)cn2)cc1
",3.0475,0.8438714275399999,3.7206676751360668
"CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2)C1
",3.1218,0.884939298136,2.8111356601752853
"Cc1ccc([C@@H](C)NC(=O)c2cn[nH]c2)cc1F
",2.34822,0.8751453967380001,2.620416035372811
"Cc1ccc(C(=O)Nc2c(C)cnn2Cc2cccc(F)c2)cn1
",3.3346400000000003,0.7859726874349999,2.199752261003592
"O[C@@H](CN1CCOC[C@@H]1C1CC1)c1ccc(Br)cc1
",2.5933,0.920731240023,3.12371683467482
"CC(C)c1noc(C[NH+]2CCC(N3CCNC3=O)CC2)n1
",-0.2345,0.8308966583930001,3.9971859281244773
"CNS(=O)(=O)c1ccc(CNC(=O)N[C@H]2CCC[C@H](C)C2)s1
",2.0341,0.766592415174,3.139433997391284
"CC1=N[C@@H](n2c(C)cc(C(=O)COC(=O)c3[nH]nc4ccccc34)c2C)SC1
",3.68474,0.5104383128059999,3.6374124656307063
"Cn1c(-c2ccccc2)c(C=O)c2cc([N+](=O)[O-])ccc21
",3.5660000000000003,0.408154397497,2.2081054196499004
"Cc1cc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c2)ccc1F
",2.57852,0.888245871716,3.1452477494232363
"CCOc1ccc2c(c1)C[NH+](Cc1ccc([S@](C)=O)cc1)CC2
",1.9639,0.91349949884,4.161861510277982
"CC(=O)NCC(=O)N(C)[C@@H](C)c1cccc(Cl)c1
",1.9955,0.912672094149,2.4682338815266576
"O=C(Nc1ccccc1)[C@H](c1nc(-c2ccccc2)cs1)n1nnc2ccccc21
",4.7829,0.431705641941,2.7211627562072462
"CC(=O)O[C@@H](C)C(=O)N1CCN(c2nccc(-c3ccc(C(C)(C)C)cc3)n2)CC1
",3.0413,0.7133219659550001,2.7381535633424434
"C[C@@H]1C[C@H](NC(=O)c2cc(Cl)sc2Cl)CN1c1ccccc1
",4.4521,0.8440745294059999,3.081987029974776
"Cc1cccc(N2CCN(C(=O)[C@H]3COc4ccc(Cl)cc4C3)CC2)c1
",3.54832,0.790818664682,2.5721922526907117
"Cc1ccc2nc([C@H]3CCCN3C(=O)CCCn3cnnn3)[nH]c2c1
",2.00172,0.771242354341,2.9961960352308807
"CC[C@H]1COCCN1C(=O)Cc1ccon1
",0.8545,0.775530767491,3.1578441884081574
"CCCCN(CC)C(=O)c1ccccc1[N-]S(C)(=O)=O
",2.9136,0.770086922389,3.036874769750412
"CCOC[C@H]1CCN(C(=O)NC2CCC(c3ccccc3)CC2)C1
",3.7808,0.865811029224,2.6092600507335533
"Cc1cc(N2CCOCC2)nc(SCc2nnc([S-])o2)n1
",1.20272,0.473848127406,3.1388153732694963
"CCOC(=O)[C@@H](Cc1ccccc1)c1nc(CC)no1
",2.5214,0.7560795131929999,2.669080404772336
"C[C@@H]1CCN(C(=O)Cc2cccc(OCC(F)(F)F)c2)C[C@@H]1O
",2.3995,0.921948420015,3.0160373344538063
"O=C(C[C@H]1C=CCC1)N[C@@H](Cc1ccccc1)c1ccccc1
",4.4429,0.751431290059,2.746462867744045
"Cn1cc[nH+]c1CN1CCN(Cc2ccccc2C(F)(F)F)CC1
",2.1758,0.855912548123,3.1224151569311958
"NC(=O)Cn1cc(C(=O)N2CCc3ccc(Cl)cc32)nn1
",0.6197,0.915733501839,2.4184965539393417
"COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1
",2.69532,0.654399262114,2.2714739801081514
"COc1ccccc1CN(C[C@H]1CCCO1)C(=O)NC[C@H]1CCCO1
",2.5648,0.820889661271,2.962150844924416
"C#CCN[C@H](C(=O)OC)c1cnn(C)c1C
",0.16542,0.596136178922,3.323901993494882
"CC(=O)Nc1ccc(Oc2ccc3nnc(C(F)F)n3n2)cc1
",2.8126,0.7942371163240001,2.426653382441291
"C[C@H](NCC(=O)NCc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
",3.2152,0.585549143353,2.3994791584914665
"CC[C@@H](C)n1ccc(Cn2ccc([C@H](C)[NH2+]C)c2)n1
",1.9581,0.852745005676,4.349531493600798
"C[C@@H](Nc1ccc(S(C)(=O)=O)nc1)c1ccoc1
",2.2512,0.92059240281,3.051804035372813
"CCC[C@H]1C[C@H]1NC(=O)c1ccc2c(c1)nnn2CC
",2.3696,0.909334125331,3.098425386946598
"CCc1nc(N)sc1-c1nc(-c2ccccc2OC)no1
",3.0133,0.788311350896,2.4522366973552465
"Cn1cc([C@H]2C[C@@H]2C(=O)OCC(=O)NC2CCCCC2)cn1
",1.5157,0.845036529956,3.105787951633761
"CCOCc1ccccc1CNC(=O)C(=O)Nc1cccc(Cl)c1C
",3.43982,0.759065130303,2.0399428845282905
"C[C@H](CN1CC[NH+](C)CC1)NC(=O)Nc1ccccc1C(F)(F)F
",1.0457,0.7743803898039999,3.6957617490352517
"CCS(=O)(=O)N1CC[C@]2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1
",2.9742,0.783656399848,3.3398837082254555
"CCC(CC)c1nnc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)s1
",3.1042,0.821705567743,2.6218147370927447
"c1coc(CN[C@H]2CCc3ccccc3C2)c1
",2.9267,0.86411737154,2.448922593936386
"Cc1cc(C)c2c(CC(=O)NNC(=O)c3ccc(Br)cc3)coc2c1
",3.81584,0.635809456166,2.243851236176642
"COc1ccc2cc([C@@H](C)Nc3cc(C)c(NC(C)=O)c(C)c3)ccc2c1
",5.5967400000000005,0.60583840757,2.5509084173727654
"C[C@@H](O)[C@@H](C)Nc1ccc(C(F)(F)F)cc1Cl
",3.54,0.857245469402,2.939749857606243
"COc1ccc(C(=O)N(C)[C@@H]2CCSC2)cc1N
",1.8549,0.853955769565,2.7951766507574285
"O[C@@H](C[NH2+][C@@H]1CSCCc2ccccc21)C1CCOCC1
",1.3679,0.8924656790150001,4.216103322996863
"CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
",4.8452,0.291414972013,2.2852490795747404
"Cn1cccc1[C@H](CNC(=O)Cc1ccc(Cl)cc1)[NH+]1CCOCC1
",0.9936,0.816320212144,3.876061999403693
"COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3c(c2=O)S[C@@H](C)C3)cc1
",4.0172,0.398648849562,2.8472643061301732
"CC(C)(C)c1ncc(NC(=O)Cc2ccc3c(c2)OCO3)cn1
",2.684,0.938907447737,2.2912806013762013
"CC[C@H]1CN(C(C)=O)CC[C@H]1[NH2+]Cc1ccc(C)cc1C
",2.01384,0.908846401744,3.9424128378424186
"Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)c(Cl)c1
",2.71942,0.791112112504,2.1625080422046032
"O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)NC(=O)CS2
",3.2103,0.622314404894,2.2705821137497733
"C[C@@H](CCCO)NC(=O)N(C)C1CCN(c2cccc(F)c2)CC1
",2.5969,0.836597773283,2.756676862280216
"O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.5033,0.543994012385,2.414535171752922
"CC(C)(C)Cc1nn([C@@H]2CCC[C@@H]2O)c(N)c1Cl
",2.7932,0.8639884631739999,3.708655432526832
"Cc1ccc(NC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1Cl
",3.25142,0.7367570408349999,3.832452931765564
"C[C@@H]([NH2+][C@H]1CCOC1)c1ccc(S(=O)(=O)C2CCCC2)cc1
",1.8162,0.904753384581,3.98239014943596
"C[C@H]1C(=O)CCN(c2ccc(F)cc2Cl)[C@@H]1C
",3.2829,0.7546018322310001,3.1646234362015613
"CC(=O)N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21
",2.2237,0.806196203111,2.6944994565987272
"CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12
",2.2587,0.30727684439,4.662819128314973
"Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(CC(=O)[O-])cc1
",1.95832,0.881573870603,2.1438178979738343
"CCOc1ccc2nc(NC(=S)NC(=O)c3ccc(OC)cc3)sc2c1
",3.8304,0.628285250385,2.0186114021455737
"C[C@@H]1CCC[C@@H](C)N1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
",2.4429,0.863995818582,3.2846980284258462
"Cn1cnc([N+](=O)[O-])c1Oc1ccc(C#N)cc1
",1.99228,0.610582558494,2.5765597336842223
"CC1(C)[C@@H](NC(=O)CCOc2ccc(Cl)c(Cl)c2)[C@H]2CCO[C@@H]21
",3.692,0.8493030457430001,3.5196829340433204
"Brc1cc(CNC[C@@H]2CC[NH+](C3CC3)C2)cc2c1OCO2
",1.3346,0.846950070608,4.464750225327744
"N#Cc1cc(Cl)nc(NNC(=O)c2sc3ccccc3c2Cl)c1
",4.23168,0.517616109086,2.564791133920579
"O=C([O-])CNC(=O)/C=C/c1c(Cl)cccc1Cl
",0.8727,0.84030004234,2.693821765787044
"COC(=O)c1ccccc1NC(=O)[C@@]1(C)CCCO1
",1.9808,0.8513421955149999,2.6668048446325554
"C[C@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C[C@@H](C)O1
",2.5019,0.600803711069,3.2121215742611984
"O=C1COCCN1CCC[C@@H]1CCC[NH2+]1
",-0.6488,0.703336128877,4.402876049863137
"Cc1cc(NC(=O)COc2ccc(C)c3c2C(=O)C[C@H]3C)no1
",2.99884,0.928176393729,2.8897776996624227
"COC[C@H]1CCN(C(=O)N2CC[C@H](C(=O)[O-])[C@@H]2C)C1
",-0.465,0.721296892278,4.019649168203471
"CCN1C(=O)[C@](C)(C(=O)NCC(=O)NC)Sc2ccccc21
",0.7661,0.8163330034110001,2.9272433511830385
"CC[C@H](C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
",4.658,0.566908190329,3.0460605355428605
"Cc1nc(-c2cc3c(s2)CCN(c2ccc([N+](=O)[O-])nc2)C3)cs1
",4.04592,0.502716951114,2.827913071548545
"C[C@@H]1CCC[C@@H](C(=O)Cc2nc(C(C)(C)C)cs2)C1
",4.3785,0.786831259228,3.2896689056807364
"COc1cc(C(C)=O)ccc1O[C@@H](C)c1ncc(C(C)(C)C)o1
",4.3233,0.736418978495,2.9215999158534918
"COc1ccc(OC)c(NC(=O)CSc2c[nH]c3ccccc23)c1
",3.9159,0.644490177007,2.0085378207124265
"Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1C[NH+](C)Cc1ccccc1
",4.178719999999998,0.454876065565,3.437886387477178
"CC(C)COC1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
",2.5075,0.772020299102,2.311650586122472
"CCC(C)(C)NC(=O)[C@@H](C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
",3.5922,0.8286655740539999,2.789611309152553
"O=C(NNC(=O)c1ccccc1Cl)N[C@H]1CCN(CC(F)(F)F)C1
",1.9206,0.7216761674750001,2.714226784000287
"Cc1ccc(F)cc1C(=O)NCCOc1ccc([N-]S(C)(=O)=O)cc1
",2.90772,0.7580969940189999,2.8307014034007234
"O=C(CN(Cc1ccccc1)C(=O)c1cccc(Br)c1)N1CCNCC1
",2.5233,0.814162408095,2.0811937971559686
"CCN1CCSc2ccc(C(=O)NC[C@@H]3CCCO3)cc21
",2.5274,0.926504025968,2.8203091125369006
"Cc1ccc(-c2cc(CSc3nnc(-c4ccc[nH]4)o3)on2)cc1
",4.32042,0.523149334243,2.6572865418015024
"CCc1coc(C(=O)N2C[C@H]3CC[C@@]4(NC(=O)c5cc(C)ccc5N4)[C@@H]3C2)c1C
",3.49264,0.8007960995819999,4.65925462208418
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1cccc[n+]1[O-]
",3.4161,0.35318898659599995,3.6823136099964713
"COc1ccccc1COc1cccc(NC(=O)c2ccc(C=O)[nH]2)c1C
",3.97552,0.600082471378,2.3750594283714883
"COc1ccccc1CCc1nnc(CCC(=O)N2CCCCC2)o1
",2.8085,0.768136859799,2.166069992762523
"Cc1cc(SCc2ccc([N+](=O)[O-])c(NN)c2)n(C)n1
",2.21462,0.380390998621,2.6280651660208068
"O[C@H](c1ccc(Cl)cn1)c1ccccc1F
",2.9558,0.8630493832230001,2.5271930847292285
"O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc([O-])c1[N+](=O)[O-]
",1.6846,0.6818809588920001,2.9913303408459835
"CC(C)=CC(=O)NCc1ccc(NC(=O)c2ccco2)cc1
",3.1143,0.822354262895,2.0217397343579737
"CC[C@H](CO)N1CCN(C(=O)c2nc([O-])c3ccccc3n2)CC1
",0.2321,0.884316585367,3.265725693913902
"CC1(C)C(CN[C@@H](c2ccccc2)C(F)(F)F)C1(C)C
",4.5618,0.817056336709,3.044991055659908
"Cc1ncc(-c2ccncc2)c(CN(C)C(=O)c2cccnc2)n1
",2.51422,0.7376462640270001,2.4671324695418573
"COCCN(Cc1cccnc1)C(=O)[C@@]1(C)CC1(Cl)Cl
",2.6405,0.7550586190530001,3.0414573278492583
"CC[C@@H](NC(=O)Nc1cncc2ccccc12)c1c(C)noc1C
",4.11244,0.727931422764,2.9688173228731785
"CCCNC(=O)c1ccccc1NC(=O)CC(=O)OC
",1.328,0.613756284378,1.7914679632236048
"NC(=O)C[C@H]1CCCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1
",2.1857,0.929298559647,3.1884930225986743
"C[C@@H]1SCCC[C@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1(C)C
",1.1741,0.7683390489949999,5.507958703228892
"CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](C)[C@H]2CO)c1
",1.2455,0.918521647426,3.6205144557725086
"CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccco1)CC2
",4.2793199999999985,0.605345406479,3.0940302252622165
"CCOc1ccc(C(=O)NNC(=O)c2cccc3ncccc23)cc1
",2.7083,0.715227028468,1.81224931309972
"COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1C
",3.83214,0.426359821943,2.437697668008786
"O=C(Nc1ccc2c(c1)COC2)N[C@H](c1ccccc1)c1ccco1
",4.2209,0.72071609975,2.721252020193715
"COc1ccccc1C1(CNC(=O)c2cccc(-n3cnnn3)c2)CCOCC1
",2.1491,0.692465371195,2.484360668127559
"NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1
",1.6982,0.7876483246420001,1.6664630594200087
"O=C(C1=NC=C(c2csc(NC[C@H]3CCCO3)n2)C1)N1CCCC1
",2.542,0.8880336923630001,3.378956459958132
"COc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCc2ccccc21
",2.0958,0.655051880387,2.9196542688036264
"CCCCCO[C@@H]1CC2(CC[C@@H]1[NH3+])OCCO2
",1.0993,0.746500747624,4.517367057254017
"C/C(=N\NC(=O)CCCNc1ccc(Br)cc1)c1ccc(C)cc1
",4.49002,0.399085659747,1.9949350664334575
"C[C@@H](CNC(=O)C(=O)Nc1cccc(Cl)c1)N(C)c1ccccc1
",2.9196,0.811908586294,2.4934222124524297
"O=C(Nc1ccc(Cl)cn1)c1cnc(C2CC[NH2+]CC2)cn1
",1.2181,0.901604099631,3.4216488379559866
"Cc1c(F)cccc1NC(=O)NCCCCn1cnnc1
",2.3275200000000003,0.803365565224,2.3759051588937066
"C[C@@H](c1ccc([S@@](C)=O)cc1)[NH+](C)Cc1ccc(N2CCCCCC2)cc1
",3.5803,0.8018057834810001,3.9429712645159
"CC[C@H](c1ccccc1)N1Cc2cc(NS(=O)(=O)c3ccc(C)c(F)c3)ccc2OCC1=O
",4.80722,0.538814846096,2.9418622304614
"O=C1CN(C(=O)Nc2ccc3c(c2)COC3)[C@H]2CCCC[C@H]2N1
",1.9917,0.836766073917,3.3954562289921046
"Cc1ccc(NC(=O)C2CCN(C(=O)NCCC3CCCCC3)CC2)nc1
",3.72052,0.803695774383,2.220004660062873
"Brc1ccccc1-c1nc2ncccc2[nH]1
",3.3874,0.724141416682,2.120612632467809
"Cc1ccc([C@H](C)NC(=O)CCNc2ncccn2)o1
",2.05742,0.846230336116,2.707861781290553
"C[NH+]1CCN([C@H](CNC(=O)c2ccc(F)c(F)c2)c2ccc(F)cc2)CC1
",1.4053,0.8342060141009999,3.4341960368059627
"COc1ccc(-c2cc(C(=O)NCCNc3cc[nH+]cc3C)n[nH]2)cc1
",2.04972,0.570081197712,3.097047335617507
"CC(C)[NH2+][C@]1(CO)CSCC(C)(C)C1
",0.8524,0.748375030651,5.061970766798607
"N#CCc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1
",1.98338,0.906597270547,2.2515475860584555
"C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(C)cc3C)cc2C1=O
",3.33774,0.6761034355969999,2.015973644203397
"CC(=O)N1CCc2cc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21
",4.2965,0.759971417006,3.252569866927081
"Cc1nn(C)c(C)c1CC(=O)N1CCC(C(=O)N(C)C)CC1
",0.90624,0.846305952226,2.2649658604462086
"CCC[NH+](C)C[C@@H]1CCN(C(=O)NCc2cccnc2OC)C1
",0.5464,0.785900383537,3.977833344597508
"Cc1cccnc1C[C@@H](O)C1C(C)(C)C1(C)C
",2.97562,0.8617888650480001,3.0542004219906835
"CC(=O)c1ccc(NC(=O)c2cccnc2Cl)cc1C
",3.49832,0.6788840205650001,1.8985188723145128
"O=C(Cc1csc(Nc2ccccc2)n1)NCc1ccc(F)cc1
",3.8847,0.691943816807,1.8689339028911167
"COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CCCCCCC2)c1
",1.0473,0.774345074873,3.1570254852486968
"O=C(OC[C@@H]1CCCCO1)c1cccc(NC(=O)C2CC2)c1
",2.761,0.844805584798,2.370595658875345
"CCOC(=O)c1ccoc1CSc1nc2c(c(C)c1C#N)CCC2
",3.8124,0.588653690483,2.78660723837916
"CCCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O
",2.5776,0.475532371341,2.4521017608240587
"Cc1ccc([C@H]2[C@@H](C)CCC[NH+]2CCCOC(=O)NC(N)=O)cc1
",1.5459200000000002,0.720800915761,4.411468107711629
"O=C(CN1CCN(C(=O)c2ccoc2)CC1)Nc1ccc(F)c(Cl)c1
",2.4686,0.902940915575,2.0862332513445736
"O=C(NCCCCc1ccccc1)C(=O)Nc1ccc(Br)cc1
",3.5267,0.585720241992,1.7178034093374706
"O=S(=O)(Cc1nnnn1-c1ccc(Br)cc1)c1ccc(F)cc1
",2.5378,0.631635504524,2.190512554038923
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(-n3cnc4ccccc43)nc2)C1
",1.2159,0.7525442187720001,3.7783223036908846
"O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",3.2738,0.784640609341,2.156471815983876
"COc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1Cl
",3.9206,0.409807546322,3.1172196252004887
"O=C(CNC(=O)NC1CCCCC1)NCCNC(=O)c1ccccc1
",1.1645,0.564657783723,1.8987704669458747
"CC[C@H]([NH2+][C@H]1CCN(C(C)C)C1=O)c1cccs1
",1.7719,0.873495293006,4.4129297786806765
"CC(C)(C[NH2+]Cc1c[nH]nc1-c1cccnc1)N1CCc2ccccc2C1
",2.372,0.7081771234540001,3.5099777632012152
"Cc1nc(C(F)(F)F)c(C(=O)NC(=O)NNc2ccc(Cl)cc2Cl)s1
",4.24362,0.631232538887,2.6704843016186626
"CNC(=O)c1ccc(NCC(=O)Nc2cccc(C)c2C)cc1
",2.7136400000000003,0.791201114777,1.7610258306661404
"NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
",1.9582,0.431070664824,2.3315214801807294
"Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2C)cc1Cl
",5.12516,0.475851428966,2.7361784011552324
"O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1cccc(CC[NH+]2CCCC2)c1
",2.4375,0.677612750266,3.737500300132892
"NC(=O)c1nc(-c2cccc(C(F)(F)F)c2)nc2c1[nH]c(=O)n2-c1ccccc1F
",3.0326,0.4943583790110001,2.510883300578783
"Cc1nc(CNC(=O)[C@@H]2CCCc3ccccc32)sc1C
",3.49624,0.921320969894,2.7519320759669146
"C[C@@H](C(=O)[O-])[C@H](C)[S@@](=O)c1ccc(F)c(F)c1
",0.8469,0.819626542635,4.098065730672279
"O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(-c2cscn2)cc1
",4.1097,0.548963848545,2.142406785890472
"Cc1cc(C(=O)O[C@@H](C#N)C(C)C)ccc1I
",3.3046,0.614112968907,3.1261019604522216
"CC(C)c1n[nH]c(=S)n1CCNC(=O)[C@H](C)Oc1cccc(C#N)c1
",2.51947,0.739647709187,2.9916372502398136
"Cc1cc(O)cc(O)c1/C=N\NC(=O)[C@H]1COc2ccccc2O1
",1.69632,0.592688546179,3.015260988031549
"CC[C@@](C)(C#N)[C@H](O)c1ccccn1
",2.05488,0.796788958245,3.603800703563088
"Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nn12
",5.3269199999999985,0.398171067804,2.3804666056824875
"Cn1c(=O)n(C)c2cc(NC(=O)CCc3nc4ccccc4s3)ccc21
",3.0580000000000003,0.596457755096,2.222166703600875
"CC[C@H]1C[C@@H](C)CC[C@@H]1[NH2+]CC1(CO)CCOCC1
",1.5537,0.803434580648,4.65696534177349
"CS(=O)(=O)N[C@H]1CCC[NH2+]C1
",-1.7386,0.560942880618,4.690503407216589
"O=[N+]([O-])c1c([O-])ncnc1Sc1ccc(Cl)cc1
",2.263,0.487985540112,2.8681348106072986
"CC(C)CC[C@@H](C)NC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",3.4141,0.7682507405,2.9857325632721885
"CC[C@H]1CO[C@@H](c2nc3ccccc3s2)C[NH2+]1
",1.7096,0.8866424607200001,4.261506472990858
"CCCCNC(=O)[C@H]1CCC[NH+](CN2N=C(c3ccc(F)c(C)c3)N[N-]2)C1
",1.07332,0.631830177147,4.804731015825487
"COC[C@@H]1CCCN(C(=O)C(=O)Nc2nnc(CC(C)C)s2)C1
",1.5601,0.829959589605,2.988736593893192
"COc1cccc([C@@H](NC(=O)c2cccs2)c2nccn2C)c1
",3.0096,0.775295057527,2.604970116620466
"CCC[C@](C)(CO)NC(=O)N[C@H](C)c1nc(C(C)(C)C)no1
",2.2784,0.74938199827,3.579480107753505
"Cc1ccc(OC[C@H]2CN(C)CCO2)c(C=O)n1
",0.91192,0.754662080895,3.1272497186307318
"C[C@H](CCn1cncn1)[NH2+]Cc1ccn(-c2ccc(F)cc2)n1
",1.1451,0.7201009718170001,3.714735840448877
"O=S(=O)(Nc1ccc(I)cc1)c1ccccc1C(F)(F)F
",4.1108,0.7218612405249999,2.0144719605131414
"C[NH2+][C@@H](C)c1ccc(C)cc1O[C@H]1CCOC2(CCC2)C1
",2.72972,0.92052863678,4.527618363466628
"CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(ccn3C)c2)CC1
",2.1421,0.7953014592059999,2.1891104159303154
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)Cc2ccccc2Cl)C1
",3.1477,0.848094521972,2.8486928701777785
"Cc1ccc(N2CCn3c2nnc(C(=O)NCc2cccs2)c3=O)cc1
",2.08992,0.7669281404709999,2.4578054894636594
"CCOc1cc(CNC(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)ccn1
",3.37724,0.725427972708,2.220896797155968
"C[C@@H]1Cc2ccccc2N1c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
",2.1004,0.829224548883,2.748481832732292
"CCNC(=S)N/N=C\c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1
",1.7814,0.488656549881,2.8215157345122965
"CC(=O)c1ccc(OCC(=O)Oc2c(Cl)cccc2Cl)cc1
",4.1804,0.447598981877,1.904604567779444
"C[C@H]1CCC[NH+](CCCNC(=O)NNc2ccc(F)cc2)C1
",1.1567,0.476652038726,4.150524215370027
"CC1CC(NC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)C1
",3.0091,0.8659271602330001,2.418195137362961
"CCC[C@H](C[NH3+])[C@](O)(CC)C1CC1
",1.1957,0.650938932499,4.539110356091253
"Cc1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1cccc(Cl)c1
",3.86992,0.539953877178,2.2591711518773785
"COc1cc(F)cc(CNC(=O)NCc2ccccc2CN2CCCC2=O)c1
",2.9561,0.762630664844,2.1992448523549704
"CC(C)C[NH2+]Cc1cc(F)ccc1[N+](=O)[O-]
",1.4533,0.617208378443,3.3821914091587075
"C[C@H](NS(=O)(=O)N1CCC[C@@H](C)C1)c1cccc(N)c1
",1.8961,0.8385554135050001,2.9734881620662166
"COc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
",3.16412,0.681307277828,1.6303383153923825
"CCn1nc(C(=O)NCC[C@@H]2CCC[NH+]2C)cc1-c1ccc2c(c1)OCO2
",1.0957,0.808318545372,4.108431131094832
"COc1cc(C(=O)NCc2cccc(C#N)c2)cc(OC)c1OC
",2.51408,0.880792755529,1.8970929647248076
"C[C@H]1[C@H](C(=O)[O-])CCN1c1ccc(C(N)=O)c(Cl)c1
",0.4036,0.887730824524,3.5626041649915603
"CCc1nn(C)cc1NC(=O)N(CCC#N)CCC(F)(F)F
",2.68248,0.872717375742,2.9612091459742413
"O=C(NCc1cn(-c2ccccc2)nn1)c1ccccc1F
",2.3364,0.8045497347470001,1.9087466744944488
"CC(C)NC(=O)Cn1c([C@@H](C)Cl)nc2cccnc21
",2.2557,0.8760438392509999,2.8193031978758287
"C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1
",2.8894,0.872543074868,2.36945654581627
"CNC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
",1.58004,0.719273469948,1.89925094125131
"CCc1cccc(CC)c1NC(=O)c1ccncc1F
",3.5978,0.9004829076549999,2.0287844767101184
"Cc1nc(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)N(C)C)CC2)sc1C
",0.47004,0.8552643054440001,4.116820015109074
"CNC(=O)CCCN(C)C(=O)N[C@H](C)c1ccc(-c2ccc(F)cc2)cc1
",3.7213,0.7571111572239999,2.510150878911226
"N#C[C@H](C(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1)c1ccccn1
",2.20528,0.857704738873,3.19057874271156
"CCCc1cc(C(=O)N2CCC[C@@H]2c2ncc3c(n2)CCN(C(C)=O)C3)cs1
",3.3725,0.776743704584,3.2811971540435607
"CC(C)(CNC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccncc1
",3.6379,0.7190695869220001,2.2975759510021216
"Cc1sc2nc(CN3CCOCC3)nc(Sc3nnnn3C(C)C)c2c1C
",2.85894,0.595038535145,2.8305709168829765
"C/[NH+]=C(/NC[C@@H](c1ccco1)[NH+](C)C)N1CCC[C@H](C)C1
",-1.1469,0.511538581274,4.900277743655481
"CN(CCS(C)(=O)=O)C(=O)Nc1cccc(C(=O)[O-])c1
",-0.4416,0.8230746427500001,2.639817391908128
"COc1ccc(OCc2cccs2)c(C(=O)[O-])c1
",1.6992,0.8300265518690001,2.405666104724947
"CCC(CC)[C@@H](C(=O)[O-])c1ccccc1OC
",1.9649,0.7611662982619999,3.0964131310207854
"C[C@H](C[C@H]1CSc2ccccc21)C(=O)[O-]
",1.652,0.785409031798,3.858887823141032
"CC(C)[NH+](CCCNC(=O)c1ccc2c(c1)OCO2)C(C)C
",1.2369,0.7541466705359999,3.0907342020795694
"CSC1(C[NH2+][C@H](C)C(C)(C)C)CCOCC1
",1.8966,0.824705714272,4.607495195641572
"CCCCNC(=O)CCc1cc2cc(OC)ccc2[nH]c1=O
",2.3856,0.771834668336,2.012681669841845
"COc1ccc(C[C@H](C)[NH2+]C[C@H]2CN(C)CCO2)cc1
",0.5202,0.841344014056,3.7770035245984186
"Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
",1.14194,0.60255043649,4.197183854762668
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
",4.48974,0.678163133422,2.9355191259301474
"CCc1c(C)nc2nc(N)nn2c1[O-]
",-0.34908,0.6903511669760001,3.3297668205099513
"CC(C)CO[C@H](C)c1noc(CN(C)C(=O)N[C@H]2CCc3ccccc32)n1
",3.6321,0.781743998162,3.4040849461057325
"CC(=O)COC(=O)c1cnc([C@H]2CCCO2)s1
",1.7404,0.7724384683329999,3.1556263835291465
"O=C(Nc1ccccc1F)N1CCC2(CC1)Oc1ccccc1C(=O)N2Cc1ccccc1F
",5.0238,0.568688108015,2.9371117928557187
"CC[C@H]1CCC[C@@H](NC(=O)N[C@@H](C)c2ccc(N3CCOC3=O)cc2)C1
",3.9722,0.806536647493,3.2461092279759747
"C[C@@H](NC(=O)[C@H]1C=C[C@@H]([NH3+])C1)c1ccc(S(C)(=O)=O)cc1
",0.4539,0.807874579584,3.9017177784652186
"COc1cc(/C=C/C(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)ccc1F
",2.217,0.831511715798,3.1817922042500215
"CC(C)c1cc(C(=O)Nc2ccc3c(c2)COC3)nn1C
",2.826,0.936696800138,2.5678003349041365
"C[C@H](NC(=O)NCc1ccc(C#N)cc1)c1cccc(N2CCCC2=O)c1
",3.24548,0.842383163978,2.5895688928972405
"Clc1ccc2cccnc2c1CSCc1nnnn1-c1ccccc1
",4.2973,0.504432452672,2.385415061540467
"N#CCSCCC[NH+]1Cc2ccccc2[C@H](c2ccccc2)C1
",2.86388,0.8218972172319999,4.157618071363953
"CCCc1cc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)n(C)n1
",2.978,0.929206588412,2.8623913933040264
"CCN(CC(=O)Nc1ccccc1OC(F)F)c1cccc(F)c1
",3.8921,0.805411030449,2.085568050832729
"Cc1cc(C(=O)NCCCn2c(C)nc3ccccc32)c(C)n1C(C)C
",4.16406,0.65092119476,2.238177566386737
"CSC[C@H](C)NC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1
",2.35372,0.876013778178,3.0329956619562264
"O=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccc(-n2ccnn2)cc1
",1.9244,0.703826735605,2.1269300823304893
"CC1(C)C(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)C1(C)C
",1.5113,0.919645570668,2.3914828039900176
"C[NH2+]Cc1ccnn1C1CCCC1
",0.6914,0.7422693386120001,3.5585931913043725
"C=CCN(CCc1ccco1)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1
",3.7795,0.707189223095,3.1096587130751843
"OCC[NH+](Cc1cnc(C2CCC2)s1)[C@@H]1CCCc2ccccc21
",2.8654,0.839869874386,4.288909046788672
"[NH3+]CCN1CC[C@@H]([NH+](Cc2ccccc2)C2CC2)C1
",-0.4499,0.7421829684899999,4.749706904604889
"CC(C)c1nc(CN(C)C(=O)c2ccc(-c3cccc(F)c3)nc2)cs1
",4.7398,0.62364961805,2.326144347208656
"N[C@H]([C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
",1.5978,0.635823092941,3.5412878238822945
"CN(CC(=O)OCC(=O)NC1CCCCCCC1)c1ccc(C#N)cn1
",2.16178,0.785751536243,2.3899989281331
"C[C@H](C#N)C[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",-0.42732,0.7316814118230001,4.8409368914345405
"COc1ccc(NC(=O)c2ccccc2NC(=O)c2cnccn2)cc1
",2.9898,0.731748971271,1.8182147202328915
"C=CCC[C@@H](C)OC(=O)/C=C/c1c(C)nn(C)c1Cl
",3.29302,0.448919410606,3.210174638878266
"Cc1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)c(Br)c1
",2.89826,0.891663821674,2.2931620656964617
"Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)c(C)c1
",0.27634000000000003,0.8270920161190001,3.791063173721227
"Cc1ccc(-n2c([S-])nnc2Cn2c(C)nc3ccccc32)cc1
",3.18794,0.5320824370699999,2.680216750478312
"COc1ccc(/C=C2\N=C(c3ccccc3)N(NC(=O)c3ccoc3C)C2=O)cc1
",3.57152,0.646521968009,2.476641653489532
"CC(=O)Nc1cccc(C(=O)/N=C(/[N-]Cc2ccncc2)Nc2cccc(Br)c2)c1
",4.9847,0.392931037606,3.0112255533106413
"Cc1c(CC(=O)NCc2ccncn2)c2c(n1Cc1ccccc1)CCCC2=O
",3.0127200000000003,0.696724327696,2.5381401962465
"CCN(Cc1ccccn1)C(=O)c1csc(CCc2ccccc2)n1
",3.9856,0.6239682639140001,2.181776842077591
"CCC1(CC)CC[NH+](CC(=O)c2ccccc2Br)C1
",2.7268,0.8221062590680001,4.1093938141536
"O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N2CCCC[C@@H]2CO)c1=O
",3.3157,0.603628907559,3.0941841448797027
"CCCn1ccnc1-c1nc(Cl)ncc1F
",2.5426,0.773332541321,2.695406936886794
"Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1C
",4.5209800000000016,0.494760644247,2.231588124622185
"Cc1ccc(CNC(=O)Nc2ccc(C[C@H]3CC(=O)NC3=O)cc2)cc1
",2.52192,0.722450021189,2.507538173688632
"CC(C)(CO)NC(=O)Nc1cccc(-c2nnco2)c1
",1.629,0.794378067591,2.450459201984845
"CC(C)c1ccccc1NC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21
",4.7392,0.458032822017,2.3550742621805667
"COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)Nc2nnnn21
",2.1241,0.473369184567,3.1510174388574215
"COC(=O)C(C)(C)N[C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1
",0.8122,0.754766990398,4.753252763157139
"COc1ccc(C)cc1NC(=O)[C@H](C)[NH+](C)Cc1nc2ccccc2n1C
",1.93222,0.703984049663,3.5768760068344774
"C[NH2+][C@@H](C)c1ccccc1OCc1cccc(C)n1
",2.22322,0.8940714241959999,3.2126827836746465
"CCC[NH2+][C@H](Cc1nccs1)c1ccc2ccccc2c1
",3.5535,0.722831669192,3.608952646686516
"C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1
",0.9282,0.697528429358,3.3460144742745026
"C[NH+](C)CCC1CC[NH+](CC(=O)NC[C@H]2COc3ccccc3O2)CC1
",-1.2279,0.600088057318,4.637460560383019
"Fc1cccc(F)c1[C@H]1CC[NH2+]C[C@H]1c1ccccc1Br
",3.5618,0.829870200633,3.983814588505548
"CCCCNC(=O)[C@@H]1CCCN(C(=O)NCc2ccc(-n3cncn3)cc2)C1
",2.1052,0.7181825416590001,2.6696336925050983
"CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCC(C)CC3)c3ccccc32)cc1
",4.0747,0.637381712614,2.153559375532032
"Cc1cc(Cl)ccc1C(=O)[C@H]1CCC[NH+](CCO)C1
",1.11832,0.823444327467,4.297020608259725
"O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)N1CCCC1
",2.521,0.538689326238,2.304511075367378
"C[C@@H]1C[C@@H](Nc2ccc(NC(N)=O)cc2)CS1
",2.4831,0.77213563378,3.2672777422216264
"CCN(CCC#N)C(=O)C[NH+](C)[C@H](C)c1ccc(F)c(F)c1
",1.3026799999999998,0.834529871899,4.087942356550878
"C[C@H](CC(=O)N(C)C)[NH2+]C[C@@H](C)Oc1cccc(Cl)c1
",1.5375,0.837726486707,3.87570932756738
"C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc3c(F)cccc3s2)CC1
",3.2808,0.690664498841,3.1591203674324264
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)NC1(c2noc(C)n2)CCCC1
",3.28622,0.7946249597499999,4.331314477456224
"O=C1CN(CC(=O)Nc2nc3ccccc3s2)CCN1
",0.6666,0.886550316155,2.126762214489581
"CCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(OC)cc2)S1
",3.2581,0.578783994331,3.1455160150059016
"COCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C
",1.5798,0.613661882319,2.91481731355376
"O=C(NCCc1ccccc1F)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
",4.2524,0.637051297471,2.5761877726603637
"CN[C@H](C#N)CSC[C@@H](O)CO
",-0.81562,0.5339733955179999,3.9220565679427546
"COc1ccc(NC(=O)c2cc(C)cc(OC)c2O)c(Cl)c1
",3.62352,0.8788844989110001,1.8864510494944489
"C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1ccccc1N
",3.1504,0.672833759519,2.9223953542684353
"CCOc1cccc(CNC(=O)c2cc(C#N)cs2)c1
",2.94848,0.910324774072,2.148858305512896
"CC(C)=C1SC(=O)N(CC(=O)Nc2ccccc2)C1=O
",2.6144,0.866383427278,2.1608304807061227
"Cc1cc([N+](=O)[O-])ccc1C(=O)OCCNc1ncnc2ccccc12
",3.11532,0.310121288483,2.1918342711684424
"CC[C@@H](CSC)N(C)C(=O)Nc1cc(F)cc(F)c1
",3.5701,0.87617670422,3.019923055167858
"C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21
",4.1415,0.617156928326,2.7039956661240154
"CC(C)Cn1ccnc(N2CC[C@H](Oc3cccnc3)C2)c1=O
",1.952,0.8487641798700001,2.954004382354732
"CC(=O)Nc1c(C)cc(NC(=O)N[C@@H](C)C(C)(C)C)cc1C
",3.81794,0.7697530982459999,2.6826515293206903
"CC(C)[C@@H](NC(=O)CSc1nc(-c2ccccc2)n[nH]1)c1ccc2c(c1)OCCCO2
",4.2386,0.515010049563,2.9918467745217563
"FC(F)(F)c1ccccc1COc1cc(Cl)ccn1
",4.3328,0.80297215787,2.1339842120295973
"COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1
",2.9518,0.6256324526,2.753281923191455
"C[C@H]1OCC[C@@H]1C(=O)N(Cc1ccc(C(F)(F)F)cc1)C1CC1
",3.6214,0.823475062031,3.1893296421461135
"C[C@@H](Oc1ccc(C=O)cc1)C(=O)Nc1ccccc1
",2.9051,0.84192621204,2.09112493918529
"S=C1[NH+]=N[C@@H]2c3c(sc4c3CC[NH+](Cc3ccccc3)C4)-n3c(n[nH]c3=S)N12
",0.78249,0.537843759238,5.37629344707
"N#CCCN(CC1CC1)C(=O)c1cnc([C@H]2CCCO2)s1
",2.76048,0.805772630639,3.3373705375053744
"CC(=O)N[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C
",1.4888,0.867515393732,2.7865811193400187
"O=C(CSC1=NCCS1)Nc1ccc(OCc2ccccc2)cc1
",4.0401,0.815963073942,2.086312110598904
"Cc1ccc(S(=O)(=O)NC(C)(C)C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
",3.78272,0.33628023444,2.6065068228968293
"CCOc1ccccc1/C=N/NC(=O)[C@H](C)Oc1ccc2ccccc2c1
",4.1561,0.4875477278630001,2.4602166067218767
"CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)c1ccc2ccccc2c1
",3.2287,0.89925587688,2.8641508403027953
"CCc1ccccc1N1C[C@@H](C(=O)OCc2nc(C3CC3)cs2)CC1=O
",3.6792,0.7081974772030001,2.9308132256636856
"CSc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3ccc(Cl)nn3)C2)cc1
",3.9457,0.756574451163,3.0063599585765406
"[NH3+][C@@H](CC12CC3CC(CC(C3)C1)C2)c1ccc(Br)s1
",4.4001,0.8079883456679999,4.885810342125916
"CN(C(=O)c1cc(-c2ccc(O)cc2)n[nH]1)[C@H]1CCCc2ccccc21
",3.9319,0.7286728559160001,2.79741379115225
"CCOc1ccc(C(=O)N(C)[C@H]2CCCN(c3ccccc3)C2)cc1OCC
",4.225,0.690096931226,2.4831723463512514
"O=C/C(=C\NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1nc2cc(Cl)ccc2o1
",4.0736,0.279426989715,3.1396771270113213
"Cn1ncc2c1CCC[C@H]2Nc1cc(Cl)cc(Cl)c1
",4.2164,0.863239404964,2.883934065725928
"CCc1ccc(O)c(C(=O)N[C@H]2CCO[C@H]2C)c1
",1.8618,0.864886407075,3.0477322402191405
"C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccncc1Cl
",4.525,0.571583512849,2.552904375896372
"O=C(Nc1ccccc1)NC1CCN(Cc2ncccc2C(F)(F)F)CC1
",3.8865,0.821188996102,2.1806774103894693
"CC(=O)Nc1cc(NC(=O)Cn2nnc3ccccc32)ccc1F
",2.1675,0.770933125407,1.9639950211845871
"Nc1nc2cccnc2n1CCc1cscn1
",1.7127,0.768297933423,2.643490274148249
"O=C1O[C@@H](C(=O)Nc2ccccc2N2CCCCC2)Cc2ccccc21
",3.3971,0.845132810493,2.5384532081562985
"Cc1ccc(NCC[NH+]2CCCCCC2)c(C)c1
",2.17424,0.836153561871,3.4697627632700208
"CC[C@H](C)[NH2+][C@]1(C[NH3+])CCCCC1(C)C
",0.9292,0.709620151115,5.2678117791849886
"C=CCNC(=O)C[NH+]1CCCC[C@H](SCC)C1
",0.4791,0.6926168690510001,4.9062238960677815
"O=C(N/N=C/c1c(N2CCCC2)nc2ccccn2c1=O)c1ccccc1O
",1.7642,0.537137003751,2.4185870318421507
"Cc1ccc(O[C@H]2CCO[C@]3(CCOC3)C2)c(C=O)c1
",2.52442,0.7945655933519999,4.004844317142797
"O=C(Nc1ccccc1S(=O)(=O)C(F)F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",3.4436,0.549050588486,2.276480113828917
"CC(=O)N[C@@H]1CCCN(C(=O)C[NH+](CCc2cccc(F)c2)C2CC2)C1
",0.5426,0.7586365992199999,3.9522812583800313
"N#Cc1ccc(NCCNc2cccc3ccccc23)nc1
",3.63048,0.6855209292129999,2.0627768483110174
"CC[C@@H]1CCCC[C@@H]1N(C)C(=O)c1cnn2cc(Br)cnc12
",3.5326,0.816697897135,3.4496269803469843
"CC(C)c1cnc(NC(=O)[C@@H](C)Sc2ccccn2)s1
",3.7808,0.828595956277,2.83790622894816
"CNS(=O)(=O)CC(=O)NCCc1ccc(-n2cccn2)cc1
",0.0802,0.775386354287,2.2978298087996603
"COCC[NH+](C)C[C@@H]1CN(C(=O)C2CCC2)C[C@@H]1CO
",-0.9855,0.6634934617270001,4.465968370796588
"COCCN(C)C(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1
",2.3193,0.7164902161360001,2.5176554553289563
"C[C@H](CCl)CS(=O)(=O)N[C@H](C)c1nnn[n-]1
",-0.3159,0.7340433538850001,5.0550809461050745
"O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)cc1
",4.6016,0.6859999949240001,1.9873124728911868
"CN(CC(=O)[O-])c1[nH]c2ccc(N)cc2[nH+]1
",-1.2497,0.66603613851,4.393945678145535
"Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCC[C@H](C)C3)cc2)c(=O)c1C#N
",2.84762,0.838463290607,2.7005821082914694
"CC[NH+](C)C[C@H]1CCN(C(=O)NCCc2c(F)cccc2Cl)C1
",1.5877,0.816249498657,3.8562725679702883
"C[NH+](C)[C@@H]1CCC[C@@H]([NH2+][C@@H](c2cccs2)C2CC2)C1
",1.2183,0.818973251717,5.441842264850413
"CCCCN1C(=O)[C@@H]2[C@H](CC3=c4ccccc4=[NH+]C3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
",-0.6990000000000001,0.536528735271,5.02871416141588
"CS(=O)(=O)[C@@H]1CCC[C@@H](OCC[NH3+])C1
",-0.3993,0.729545165632,4.269254144858634
"CC[C@@H]([NH2+]C1CCN(S(=O)(=O)C2CC2)CC1)c1ccc(C)cc1
",1.96612,0.8674120767010001,3.7807517381239615
"N[C@@H](c1ccc(Cl)cc1)[C@@H]([NH3+])c1ccc(Cl)cc1
",2.9764,0.884226398711,3.197226394065294
"O=C(NCCOc1ncccc1C(F)(F)F)c1c(O)cccc1O
",2.3204,0.726556227366,2.4088335032907167
"Cc1noc([C@@H]2CCC[NH+](CC(=O)Nc3ccccc3OC(F)F)C2)n1
",1.38042,0.814847295005,4.1482354263520085
"CCOC(=O)C1(O)CCN(C(=O)Nc2cccc(F)c2F)CC1
",1.8867,0.8358546004,2.408201311435372
"COC(C)(C)CNC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F
",3.0139,0.867295153778,2.7859571973368844
"NC(=O)C[C@@H](NC(=O)c1cccc(C(=O)N2CCCC2)n1)C1CCCCC1
",1.8717,0.800067093504,2.836444017772365
"CSc1ccc(NC(=O)[C@@H](C)Sc2nc3ncccn3n2)cc1
",2.9655,0.710013260899,2.8613966900470373
"CCOC(=O)/C=C(/C)Sc1cc(O)c2ccccc2c1O
",3.81,0.37707327841,2.6860526389998096
"CCOc1cc(NC(=O)c2c(C(=O)[O-])cnn2C)ccc1OC(F)F
",1.036,0.807244101029,2.6609584759956477
"C[C@@]1([C@@H](O)C2CC2)CCCO1
",1.3264,0.6604350205430001,4.049285150524455
"CCc1ccccc1NC(=O)COc1cccc2ccc(C)nc12
",4.12312,0.7397941837369999,1.8928241083378428
"Cc1ccccc1-n1ncc2c(O)nc(SCC(=O)N3CCCC3)nc21
",2.54402,0.560939196419,2.404230104848276
"O=C1N=[NH+][C@@H](c2ccc(OCc3ccc(F)cc3)cc2)O1
",2.0863,0.940156173947,3.3657091125369014
"CCC[NH2+]C[C@H]1CCCCN1c1cc[nH+]cc1Cl
",1.4864,0.815616057792,4.998464946615416
"CCOC(=O)C1(C(=O)NCc2cccc(-n3ccnc3)c2)CC1
",1.8318,0.656525764065,2.438908293683891
"CCOC(=O)Cc1csc(NC(=O)/C(Br)=C/c2ccccc2)n1
",3.6232,0.5839380675399999,2.404491015577385
"Cc1cccc(C(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1
",2.03882,0.911466308818,2.207210740715769
"CCOC(=O)/C=C/c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1
",3.8408,0.5038328194730001,2.3184038445652924
"COC(=O)[C@H]1CN(C(=O)c2sc(C(C)(C)c3ccccc3)nc2C)CCO1
",2.79142,0.7490086782009999,3.0630259558343034
"O=c1[nH]nc(CN(CCc2ccccc2)[C@H]2CCOC2)[nH]1
",0.9316,0.841419852086,3.178772745942098
"O=C1N(CCC2CCCCC2)CCC[C@]1(O)C[NH2+]Cc1cnn2cccnc12
",1.1166,0.756129077238,3.9303213097658865
"C[NH2+]C[C@@H](C)C(=O)Nc1ccc([N-]S(C)(=O)=O)c(Cl)c1
",1.0726,0.8319442524709999,4.4763918706649335
"O=C(C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1Cl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",-0.6974,0.609703706367,4.563102938994684
"O=C(CSc1ccc2c(c1)OCCO2)Nc1ncccc1[O-]
",1.6572,0.870678510981,2.6978433091098357
"O=C(c1ccc(N2CCCCC2)cc1)N(Cc1ccco1)C[C@@H]1CCCO1
",4.0913,0.74159178759,2.617724417372763
"Cl[C@@H](CC[C@@H]1CCCCO1)Cc1ccc2ccccc2n1
",4.734,0.711775825195,3.0629665984311067
"Cc1cc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)no1
",1.42514,0.728706738913,2.5315582345122944
"CCCC1CCN(c2cc(C)c(F)cc2C(C)=O)CC1
",4.3532199999999985,0.730367188427,2.1958335576292
"CCCCN(C)C(=O)c1ccc(C)cc1N
",2.44932,0.791835340306,1.9399921247222152
"CCC1(CNC(=O)c2cnc3sc(C)cn3c2=O)CC1
",1.98442,0.941563414705,2.8120478233634656
"CC(C)[C@@H]([NH3+])Cn1nc(-c2ccc(F)c(F)c2)ccc1=O
",1.455,0.936839086131,3.286843857343431
"O=C(CN1CCN(c2nn3cc(-c4ccccc4)nc3s2)CC1)NCc1ccccc1
",2.8962,0.50342864349,2.2600137370472115
"CCOc1ccc([C@]2(O)[C@@H](C)[N+]3=C(CCCC3)N2c2ccc(OC)cc2)cc1
",3.7426,0.778494148072,3.520323705043734
"C[C@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H](C)[S@](C)=O
",1.0668,0.830018637067,4.355901607559827
"CCN(CC)C(=O)c1cnc([C@H]2CCCCN2C(=O)c2cccnc2)nc1C
",3.02942,0.7865745318430001,2.963099515289908
"C[C@H]1CCN(C(=O)Nc2cccnc2-n2cccn2)C[C@@H]1O
",1.5019,0.888794612596,3.196684654930465
"Cc1ncc(C[NH2+]C(C)C)n1C[C@H]1Cc2ccccc2S1
",2.38032,0.920563430579,4.0705589990438344
"COc1ccc(Br)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1
",4.449,0.7683116662720001,1.8940733634305784
"O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@H]32)c1
",4.9829,0.446021872624,3.5951629231885747
"C=CCn1c(=S)[nH]c2cc(C(=O)NCCCCC)ccc2c1=O
",3.16509,0.458579183446,2.253721744127679
"CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2cccs2)S1
",1.9232,0.861322401145,3.5127363933005977
"Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](C)Oc2ccccc2F)c(C)c1
",3.27316,0.7928627845730001,2.609362246190169
"CCCC(=O)N1CCCC[C@H]1C(=O)N1CCC(C)(C(=O)OCC)CC1
",2.3594,0.713163213978,2.878245276995665
"CC(C)[C@H](NC(=O)C[C@H]1CCCO1)c1nc2ccccc2[nH]1
",2.9453,0.883768448477,3.009363775809587
"O=C(CSCCOc1ccc2ccccc2c1)N1CCOCC1
",2.8106,0.758222540333,2.04133841550777
"CN1CCO[C@@H](c2noc([C@@H]3CCCC[NH2+]3)n2)C1
",-0.1389,0.819469129989,4.722475334558761
"Cn1cc(NC(=O)Nc2cccc(C[NH+](C)C)c2)c(-c2ccccc2)n1
",2.3756,0.661923050382,2.8628937306279028
"CC(=O)N1C[C@@H](C)CN(CCOc2ccc(C#N)cc2)c2ccccc21
",3.44628,0.830404261499,2.7844649928154532
"CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12
",2.7949,0.591626422713,4.293852909311925
"CCCOc1ccccc1NC(=O)NC1CC[NH+](Cc2ccccn2)CC1
",2.2394,0.7028650003899999,3.1430301487903094
"C[C@@H]1CN(C(=O)NC[C@](C)(O)CC(=O)[O-])C[C@@H]1C
",-0.8252,0.7197349772480001,4.139642189761892
"COCc1cc(NC(=O)N[C@H]2CCC[C@H]2CCC(C)C)ncn1
",3.3494,0.792519585519,3.3020196167868585
"C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccccc1
",5.1165,0.532367401404,2.8912891791811166
"CC[C@@H](C)SCC(=O)Cc1cccc(O)c1
",3.0355,0.818167466909,2.7488312665474113
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc(C)nc2c1cnn2C(C)C
",3.13022,0.858096149043,3.733747169763917
"Cc1nn(CC(=O)N(c2ccccc2)C(C)C)c(C)c1[N+](=O)[O-]
",2.84974,0.622622561952,2.291038036001128
"C[NH+]1CCC[C@@H](CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)C1
",-0.5609,0.770776107718,4.01393781888614
"O=C1[C@H]2CCCN2[C@H](c2c(F)cccc2Cl)N1c1cccc(Cl)c1
",4.6423,0.7397932660500001,3.1747402879005016
"O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccs2)CC1
",2.9997,0.837990044944,1.8418046758680757
"CCO[C@H](C)c1nc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cs1
",2.23048,0.592859861644,3.3060889977393466
"CC(C)(C)c1nc2cc(NC(=O)C3=NN(Cc4ccc(F)cc4)C(=O)CC3)ccc2o1
",4.3815,0.647174109581,2.604364711559956
"COc1nc(C)cc(C)c1CNC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F
",3.69194,0.8812287271629999,3.2912667306432786
"CN(Cc1ncnn1C)C(=O)Nc1cc(C#N)ccc1OC(F)F
",1.95208,0.905171323792,2.64053000678722
"O=S1(=O)CC[C@]2(CC[NH2+]C[C@H]2c2ccc(Cl)cc2)C1
",1.1956,0.857433792887,4.918791700465972
"NC(=O)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)s1
",3.1155,0.85353769233,2.012517223351395
"CN1C(=O)C[C@@H](NC(=O)NNc2cccc(C#N)c2)[C@@H]1c1ccc(Cl)cc1
",2.80978,0.7024041913519999,3.3431472942838703
"C[C@H]1CN([C@@H]2CCC[C@]([NH3+])(CO)C2)C[C@@H](C)O1
",0.0112,0.738650801453,4.575871530561132
"COc1cccc([C@H](C)CC(=O)N(C2CC2)[C@H]2CC([O-])=NC2=O)c1
",1.2375,0.79537086686,3.804945450385075
"COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]2)cc1
",3.0477,0.555807731005,2.3601845222486784
"Cc1ccnc(N2CCC(c3nc(C(F)(F)F)c[nH]3)CC2)c1[N+](=O)[O-]
",3.42412,0.659339308517,3.0415381926983827
"CCCN1C(=O)CC[C@H]2CN(C(=O)c3cc[nH]n3)CC[C@H]21
",1.2728,0.921782798722,3.6280584346593954
"CCn1/c(=N/C(=O)Cn2c(=O)oc3ccccc32)sc2cc3c(cc21)OCCO3
",2.5293,0.516151833334,2.7174445918508976
"Cc1ccc(F)cc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12
",1.5702200000000002,0.897769622261,2.80154049412768
"C[C@@H](CCc1ccccc1)[NH2+][C@@H](C)Cn1ncc2ccccc2c1=O
",2.3697,0.7205769458869999,3.535588358096176
"O=C(Cc1n[nH]c2ccccc12)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1
",4.3884,0.508012984891,2.9800444113498568
"CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@H]2c2ccc(F)cc2F)cc1
",2.8229,0.658877309075,3.1261919328927963
"Cc1ccc([C@@H](O)[C@]2(C[NH3+])CCOC2)o1
",0.27002,0.7731781718699999,4.483576834130043
"Cc1cncc(NC(=O)C(=O)NCCC2Cc3ccccc3C2)c1
",2.24982,0.8498330745980001,2.3228053792408545
"COc1ccccc1NC(=O)[C@H](C)Nc1cccc(NC(C)=O)c1
",3.0927,0.75210945609,2.2051886877681603
"Cc1cccn2cc(C(=O)Nc3ccc([C@H](O)Cn4cncn4)cc3)nc12
",2.22012,0.568816505376,2.937859210272173
"Cc1nc(Nc2ncccc2C)cc([C@H]2CCCN2C(=O)c2ccccc2)n1
",4.20934,0.712272993756,2.8144918121632188
"O=C(NNc1ccc(-n2cccn2)nn1)NC1CCC(c2ccccc2)CC1
",3.0148,0.587718202815,2.5370451720954708
"O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1cccc(Cl)c1F
",1.6058,0.870031614027,4.519359634297065
"O=C(NNc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-])c1cccc2ccccc12
",4.801,0.25648281364,2.3508005056767267
"CCOC(=O)Cn1c(CNC(=O)c2ccccc2Cl)nc2ccccc21
",3.1828,0.665456561235,1.9558153522495212
"O=C/C=C/C=C/C=C/C=C/C=C/c1ccccc1
",4.1235,0.396562809733,2.859048807704541
"C[C@H]1SCCC[C@H]1N1C[C@@H](C[NH3+])CC[C@H]1C
",1.6129,0.8056840588519999,4.8463407890443575
"O=C(NC[C@H]1CC=CCC1)C(=O)Nc1ccc(I)cc1
",2.7022,0.476339328865,2.764798623395817
"Fc1cccc(SCCCNc2ccccc2)c1
",4.42,0.583823199969,1.7951390834665162
"COc1ccc([C@@H]2C[C@@H](C)N(C(=O)[C@H](NC(C)=O)C(C)C)C2)cc1
",2.5603,0.8994989334929999,3.121843442870155
"CN1c2ccccc2C(=O)N[C@@H]1c1nc2c(s1)CCC2
",2.5102,0.874248015748,3.1944329246662333
"C[C@H](CNS(=O)(=O)c1ccc2c(c1)CCC2)c1ccccc1
",3.2573,0.905324087129,2.397468186347874
"COc1cccc(CNC(=O)COc2ccc(F)c(Cl)c2)c1O
",2.8885,0.842052232939,1.9456123691276817
"C[NH2+]C1CCC(N(C)c2nc(C(C)C)ns2)CC1
",1.6021,0.910855366477,3.8831409644534536
"CC(=O)Nc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
",2.3653,0.848178528801,2.512996961735869
"O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)c1cccnc1
",3.4773,0.5891918048260001,2.5865401698818644
"CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)ccc21
",2.7624,0.403316549962,2.5824248790561573
"COCCCN(Cc1ccncc1)C(=O)c1ccc(C#N)cc1
",2.63218,0.735037848767,2.072166346400408
"C[C@@]1(CO)[C@H]2[C@H](O)[C@]3(C)C[C@H](O)[C@H]2[C@]3(C)CC[C@H]1O
",0.5238,0.571066021981,5.733711501059608
"CC(=O)N[C@H]1CCCN(C(=O)c2cccc[n+]2[O-])C1
",0.0607,0.62197987403,2.9957345978981564
"COc1cccc(NC2CC[NH+](Cc3c(C)nc4sc(C)cn34)CC2)c1
",2.6806400000000004,0.7217089003749999,3.603979027925199
"COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O
",4.0056,0.5503432500500001,2.7351365048981986
"O=C(CC[C@H]1CCCO1)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.4387,0.6322325201300001,2.7272967577764446
"CCc1cc(CNC(=O)c2oc3ccc(Cl)cc3c2C)on1
",3.87502,0.766833232903,2.351590850983284
"O=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H](N2CCOCC2)C1
",3.0339,0.875128294225,2.6619257047124685
"COc1ccc2cc(CNC(=O)NC[C@H](C)N3CCOCC3)ccc2c1
",2.3683,0.833799378883,2.5710734834599425
"COc1cc(C)c(C[NH2+]CC(=O)Nc2c(C)cc(C)cc2C)cc1OC
",2.63958,0.797918476627,2.903030789572004
"CCN(C)S(=O)(=O)NCc1ccc(OC(C)C)nc1
",1.1549,0.82680932881,2.475399169768861
"CC[C@](C#N)(C(=O)OC)/C(C)=C/C(C)C
",2.68168,0.525860045791,3.9316722221119385
"COc1ccc2c(c1)OC[C@@H](C(=O)NCc1cc(C#N)ccc1F)C2
",2.57348,0.926371733234,2.7362307968034774
"Cc1cc(C)c(-c2csc(NC(=O)c3cccc(C#N)c3)n2)c(C)c1
",4.85934,0.70363830345,2.161134313099719
"COc1ccc2ccccc2c1[C@@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@@H]2C=CC[C@H]21
",5.1473,0.550469563197,3.480081921574662
"COc1cc(C)c(CN2CCN(C(=O)CN3CCN(c4ccccc4)CC3)CC2)cc1OC
",2.4786200000000003,0.642909176449,2.122078616248322
"Nc1ccc(N2CCC(O)CC2)c[nH+]1
",0.044,0.6818882416490001,3.5616394318459843
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1c[nH+]cc([O-])c1
",-1.8252,0.653697718406,5.342162908978951
"C[NH2+]C[C@@H](C)C(=O)N1CCC(C)(C)C1
",0.0742,0.7049406770350001,4.1335936358214775
"O=C(N[C@H]1CC[NH+](CC2CCCC2)C1)c1c(Cl)cccc1[N+](=O)[O-]
",1.8254,0.630891384634,4.133327844461586
"CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1C
",2.3963,0.61241854963,2.2636119755876525
"CCCCN(C(=O)NCc1csc(C2CC2)n1)[C@@H]1CCS(=O)(=O)C1
",2.5193,0.7974698137809999,3.122986161935783
"COc1ccccc1CNC(=O)CCc1nc2ccccc2c(=O)n1C1CC1
",2.989,0.6800264047419999,2.0768742754318925
"Cc1ccc([C@@](C)(O)CNC(=O)C(=O)Nc2cccnc2C)o1
",1.25384,0.744953258342,3.1696604263107746
"CN1C(=O)C[C@H](C(=O)NN2CCOCC2)[C@H]1c1ccc(Cl)c(F)c1
",1.3619,0.898696894815,3.400525379411273
"c1cc(C[NH2+]CCCc2nc3ccccc3s2)c2c(c1)OCO2
",2.7212,0.704879571563,3.1311384351811915
"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cn(C)nc1C(C)(C)C
",3.7351,0.830471254957,2.4974937035104823
"C[NH2+][C@@H]1[C@H]([S@](=O)Cc2ccccc2C)CCC1(C)C
",1.99412,0.90363903325,4.47054118003779
"COc1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)c(OC)c1
",3.13464,0.6792748134800001,2.19030813637864
"CCOCC1CCN(C(=O)C(=O)Nc2cccnc2C)CC1
",1.60362,0.865350931461,2.352736508551521
"O=C(N[C@@H]1CCCC[C@@H]1O)c1c(F)cc(Br)cc1F
",2.7606,0.868975004169,2.9715748228404983
"COC[C@@]1(C)CNC(=[NH2+])N1c1cccc(F)c1
",-0.2445,0.7894454601530001,3.9032495218270182
"CC[C@@H](C)n1c(C[NH3+])nc2cc(Cl)ccc21
",2.4026,0.877344416592,3.3616525952187395
"CCOC(=O)c1nc([C@H]([NH3+])c2ccc(OC(F)(F)F)cc2)no1
",1.4762,0.840318850641,3.5141461405964893
"CC(C)(C)c1ccc(CS(=O)(=O)Cc2nnc(C3CC3)o2)cc1
",3.3595,0.822249481978,2.4720188938529546
"C[C@H]([NH2+]CCOc1ccc(F)c(F)c1)c1nc2ccccc2n1C
",2.5549,0.703780809198,3.3734609880315496
"C[C@@H](O)CN(C)C(=O)NCCCc1cccc(Br)c1
",2.4039,0.7879072243299999,2.584605564739734
"C[NH2+]Cc1ccc([C@@H]2CCCc3cccnc32)cc1
",2.2430000000000003,0.895047558303,3.503872069388932
"Cc1ccccc1N(C)C[C@@H]1C=C[C@@H]([NH3+])C1
",1.61782,0.7729631990700001,4.052236366498634
"CC(C)[C@](C)(CC(=O)N(C)Cc1ccccc1)C(=O)[O-]
",1.4473,0.797732435899,2.984774454119215
"Cc1ccc(CC(=O)NCCc2nnc3ccccn23)cn1
",1.33412,0.7791441415279999,2.2520014821867584
"COc1cc(F)cc(CNC(=O)c2ccc3[nH]c(=S)oc3c2)c1
",3.56809,0.6994976798579999,2.3724126723821186
"COCCN1C[C@@H](C(=O)NC2CCC(C)CC2)CC1=O
",1.1762,0.833673038564,2.673957877299808
"Cc1cc(S[C@H](C)C(=O)OC(C)(C)C)ccc1N
",3.39952,0.507578911449,2.69394141016823
"COc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1
",3.5426,0.555886299668,2.160350702757089
"Cc1cccc(C)c1O[C@@H](C)c1cc(-c2ccc(N)cc2)n[nH]1
",4.41574,0.671413178963,2.8895249740707065
"C=CCO[C@@H](C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1
",2.59792,0.365028878241,2.8971047815372035
"CC(C)Cc1noc(C[NH+](C)[C@H](C)C(=O)Nc2nccs2)n1
",0.7665,0.7986025905490001,4.235329835978924
"Cc1nn(C)c(C)c1CC(=O)N(C)c1nc2ccccc2s1
",2.8521400000000003,0.7413050956839999,2.3375488300745246
"C[C@@H](CNC(=O)NCC1(C2CC2)CC1)c1nc(-c2ccccc2)no1
",3.3295,0.795372160266,3.0734684999454065
"CO[C@H](CNC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccccc1
",1.9266,0.830194406886,3.3781543221670978
"CC(C)CCO[C@H]1CCCC[C@@H]1NC(=O)c1cnccn1
",2.5803,0.8725403273710001,3.0850330500440086
"COc1ccc(-c2csc(CC(=O)Nc3cccc(C)c3)n2)cc1F
",4.44742,0.7031413497399999,2.005445819058549
"CC[NH+](Cc1ccccc1)C[C@@H](C)CS
",1.6573,0.68314552409,4.327606504459713
"COc1ccc(F)c(NC(=O)[C@@H](NC(=O)NCc2ccccc2)C(C)C)c1
",3.2968,0.684671573824,2.3051687250650734
"CC[C@@H]([NH3+])c1ccn(Cc2cccc(C)c2)c1
",2.53782,0.8340600114569999,3.430394652759915
"O=[N+]([O-])c1ccc(C2N(c3ccccc3)CCN2c2ccccc2)o1
",4.2132,0.506710452579,2.4721648294327
"COc1ccccc1[C@@H]1CC(=O)c2cnc3c(-c4ccc(F)cc4)c(C)nn3c2C1
",4.76512,0.474543792252,2.922526119757727
"O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1
",0.9739,0.439543627398,2.9816992445791013
"C[C@@H]1CCCN(C(=O)[C@@H]2CSc3ccccc32)[C@H]1C[NH3+]
",1.7449,0.908952170479,4.127984285408292
"COC[C@H]1CN(CCC(=O)OC(C)C)CCO1
",0.6753,0.65533069652,2.7788652337746456
"COc1ccc(NC(=O)NC[C@@H](c2ccco2)N2CCc3ccccc3C2)cc1OC
",4.2179,0.573687922127,2.6979498514448337
"O=C([C@H]1COc2ccccc2O1)N1CC(c2nc(-c3ccccn3)no2)C1
",1.8974,0.705182773936,2.9185939792033397
"NS(=O)(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1
",0.7237,0.872530935236,1.9610797127552877
"CC(C)C(=O)Nc1ccc(C[NH2+][C@@H]2CCN(CC(F)(F)F)C2)cc1
",1.9811,0.833487168084,3.6003848259583275
"CCOC(=O)N1CCC(NC(=O)N(C)[C@H](C)c2ccccc2)CC1
",3.0099,0.911422197215,2.531819456998928
"O=C([O-])[C@@H]1C=C[C@@H](NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)C1
",-0.9443,0.694410227932,4.157062759618366
"C[C@@](O)(CNC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)c1ccsc1
",2.23558,0.7264443656470001,3.090521189594692
"C#CC[NH+](CC(=O)[O-])Cc1ccc(C(C)C)cc1
",-0.422,0.717885894537,4.363997931762137
"NC(=O)COc1ccc(Br)cc1Cl
",1.9666,0.912198581471,1.7892076620967394
"C[NH2+][C@H](C)c1ccc(C)cc1OCc1nc(C)c(C)s1
",2.90156,0.912070534743,3.534556488688419
"COC(=O)c1cccc(NC(=O)c2cnc3ccc(C)cn3c2=O)c1
",2.04182,0.7422843302359999,2.0835107966162028
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](CNC(=O)c3ccco3)C2)s1
",2.48022,0.878469414375,2.77912908757906
"Cn1cnc(S(=O)(=O)NCC2(C)Cc3ccccc3C2)c1Cl
",2.1569,0.931137514234,2.876756648485623
"Cc1nn2c(C)c(C(=O)Nc3ccccc3F)cnc2c1-c1ccccc1
",4.40454,0.5637396132060001,2.1103479398599987
"CCOc1ccc(S(=O)(=O)N2CCN(c3cnccc3C#N)CC2)cc1
",1.86288,0.801396229022,2.2281916516258224
"CN(CCOc1ncc(C(F)(F)F)cc1Cl)C(=O)Cc1ccccc1
",3.8337,0.749362146892,2.233502741193366
"COCCc1noc(C[NH+](C)[C@@H]2C[C@H](C)C[C@@H](c3ccccc3)C2)n1
",2.2456,0.8389050526010001,4.418519319103437
"Cc1cscc1[C@H]([NH3+])[C@H]1CC[C@H](C)[C@H](C)C1
",3.41182,0.8010363398929999,4.6139919079254765
"Cc1cc([C@H](C)NC(=O)Nc2ccc(Oc3ncccn3)cc2C)c(C)o1
",4.66986,0.654445020926,2.842407777696652
"C[C@@H](O)C[C@@H](C)CNC(=O)Cn1ccc2ccccc21
",2.1645,0.8507060087039999,2.939084785442837
"COCc1cccc(N2CC(=O)N3CCC[C@H]3C2=O)c1
",1.1706,0.841492972063,2.7331589472824565
"O=C(c1cnn2cc(Br)cnc12)N1CCC[C@H](c2ccccc2)CC1
",3.9017,0.635294647379,2.716399407201376
"O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)NCc1ccccc1OC1CCCCC1
",4.1093,0.6950324053300001,2.9717152503380966
"COc1ccc(-c2csc(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)n2)cc1OC
",5.4869,0.378263792124,2.362519263042957
"CC(=O)Nc1nc2c(s1)CN(CC#N)CC2
",0.98318,0.788299853955,2.6310346291944864
"O=C([C@H]1N=NC2=C1CCCC2)N1CC[C@]2(CCC[NH+](Cc3ccc(F)cc3)C2)C1
",2.8856,0.831123829444,5.2773392021526035
"COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)N2CCCC[C@@H]2CCCO)c1
",2.8521,0.7312558449359999,2.8415488683634305
"Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\[O-])c1cnc(-c2ccccc2)s1
",1.6562400000000002,0.514075258069,2.994082005407412
"O=C(NCCCn1cc[nH+]c1)Nc1ccc2c(c1)Cc1ccccc1-2
",3.0852,0.535176141514,3.03245144407685
"O=C(CSCC(F)(F)F)/N=C1/NCCS1
",1.5009,0.840720198796,3.8217954077344976
"CN(C)C(=O)Nc1cccc(/C=C/C(=O)[O-])n1
",-0.0618,0.7644126330390001,2.9964113978940685
"O=C(C[C@H]1Sc2ccccc2NC1=O)NCCCSc1ccccc1
",3.7881,0.556238095846,2.6858013039347792
"O=C(c1cncc(N[C@@H]2CC[NH2+]C[C@H]2O)n1)N1CCOCC1
",-1.9425,0.637222204965,4.203442931029366
"NC(=O)c1cccc(-c2nccc([C@@H]3CCC[NH+]3CCO)n2)c1
",-0.0454,0.742998392835,4.275995776012247
"Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3cc(C)n(C)n3)nc2c1C
",4.19706,0.502401620114,2.5564104657921667
"CCCS(=O)(=O)N1CCC(NC(=O)CNC(=O)c2cccs2)CC1
",0.7983,0.75091726421,2.2750165008901337
"C[C@H](O)C[C@@H](C)C[NH2+]Cc1cccc(C(F)(F)F)c1
",2.1758,0.8233047190100001,4.01436344100966
"CCc1nn(C)c(CC)c1CNC(=O)c1c(O)cccc1O
",1.8861,0.7917736833619999,2.6204979725713717
"CCOc1ccc(-c2[nH+]ccn2CCc2cnccn2)cc1CO
",1.8929,0.724202119566,3.3595554413526547
"O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(C(=O)c3ccccc3F)CC2)s1
",3.678,0.628959260783,2.4132773751502783
"COCc1cccc(C(=O)N2CC=C(c3ccc(OC)cc3)CC2)c1
",3.7711,0.8088315479989999,2.0579416207920267
"CC[C@](C)([NH3+])C(=O)N1CCC[C@H]([NH+](C)C)C1
",-1.4675,0.645834609701,5.2158768060590734
"O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2cnccn2)CC1
",2.7217,0.6785796197409999,2.35697945231861
"CNS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C(C)C)c1C
",3.23942,0.7346106906659999,3.0804123399966272
"C=COCCC[NH2+][C@@H]1CCC[C@H]([NH3+])C1
",-0.3469,0.463016342303,5.7510469383809015
"COc1cccc([C@H]2CC(=O)c3cc4c(cc3N2)OCO4)c1
",3.1635,0.909441763693,2.9043201781061168
"CCCC(CCC)CC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C
",4.29654,0.782707523839,3.1998130611452074
"Fc1ccc(-c2ccc(CN[C@H]3C[NH+]4CCC3CC4)o2)cc1
",1.8524,0.90842527152,4.585617041149908
"O=C(N[C@H](Cc1ccccc1)C(F)(F)F)c1ccccc1
",3.59,0.893953248048,2.261461684832623
"CC[C@H](O)C[NH+]1CCC(Nc2ncnc3cc(Cl)ccc23)CC1
",1.5133,0.782302309763,4.000981305431655
"O=C(NCCCc1cccc(F)c1)C(=O)Nc1cnc(-c2ccccc2)s1
",3.6367,0.491154643967,2.2813519973409804
"CCCNc1c(/N=C(\O)[C@H]2CC(=O)N(c3ccccc3)C2)c(=O)oc2ccccc12
",4.256,0.348318632773,3.131635243192433
"O=C(NC[C@@H](c1ccsc1)N1CCOCC1)c1ccccc1Cl
",3.2048,0.886386443097,2.5777475511262584
"CC(C)c1cc(C(=O)N(CCC(F)(F)F)C2CCCC2)n[nH]1
",3.8703,0.86714656684,2.7490825879559875
"CCOc1ccc(CNC(=O)Cc2c(C(=O)[O-])c(C)cn2C)cc1
",0.95462,0.83176114747,2.5876083284655422
"CC(C)(C)[NH+]1CCC(NC(=O)C[C@@H]2C[NH2+]CCO2)CC1
",-1.6993,0.614318521374,5.188701283893215
"Cc1c(C(=O)Nc2cc[nH]n2)cnn1-c1ccncc1
",1.55112,0.760891951249,2.7399582357097394
"Cc1ccc(C)c(Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1
",3.32694,0.350392063157,2.697892252335436
"O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cccc3ccccc23)CC1
",3.324,0.6779409103,2.537870496912856
"COCCn1c(SCc2nc(C(C)C)no2)nc2ccccc2c1=O
",2.8416,0.469716033138,2.3356239339014517
"CC(C)[NH+]1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccccc2)CC1
",0.8331,0.7650168370810001,3.4454952477393466
"COc1ccc([C@@H](C)N(C)C(=O)C[C@H](O)c2ccc(Cl)cc2)cc1
",3.9917,0.828925113091,2.7326321636717896
"CCn1c([C@H](C)NC(=O)Cc2ccccc2)nc2ccccc21
",3.4761,0.767090699527,2.2840813054316538
"Cn1ncc(N2CCC(C(=O)N3CCCCC3)CC2)cc1=O
",1.0092,0.8295131875820001,2.244316763780164
"C[NH2+][C@H](C[C@H](C)CC(C)(C)C)c1ccc(F)c(Br)c1
",4.2849,0.7950989972220001,4.073863296213281
"Cc1n[nH]c(-c2cccc(CNC(=O)c3cccc(-n4cccn4)c3)c2)n1
",2.89582,0.569378092575,2.4479987953336413
"Cc1cc(NC(=O)N(C)[C@H](C)CC#N)ccc1F
",2.9,0.887615617806,2.735297343065118
"COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1nnc(C3CCCCC3)s1)C=C2
",3.5971,0.7163550783939999,2.830249252435588
"CCNc1cccc(CN2CCOC[C@@H]2CC)[nH+]1
",1.5433,0.869361735609,4.129869088627248
"CC[NH+]1CCC[C@@H]([C@@H](C)Nc2ccccc2C#N)C1
",1.67348,0.869364216868,4.484567905876054
"C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C(C)(C)F
",2.2555,0.799049220738,2.7865496355415647
"Cc1ccc2c(c1)N(C(=O)C(=O)N1CC[C@H](OCCC(C)C)C1)CC2
",2.54772,0.7874248605949999,2.9768349664366607
"COc1ccc(Cc2nnc(SCc3ccc(Cl)cc3F)o2)cc1
",4.7538,0.564277351938,2.1449645765652683
"Oc1ccccc1Nc1ncnc2sc3c(c12)CCC3
",3.6292,0.686839811904,2.259506408168491
"Cc1nc([C@]2(C)CCCO2)sc1[C@@H](C)[NH3+]
",1.7800200000000002,0.843024800754,4.677030841098683
"O=C1CC[n+]2ccc(-c3ccccc3)c3cccc(c32)N1
",3.1365,0.67084615391,2.7283135956182747
"CCCC[NH+](CC)[C@](C)(C[NH3+])C1(C)CC1
",0.4920000000000001,0.630836299523,5.54945248924416
"C[C@@H](Nc1cc[nH+]cc1NC(=O)/C=C/c1cnn(C)c1)[C@H]1CCCO1
",1.8655,0.7903430033840001,4.297311435019251
"COc1ccc(Cc2n[nH]c(/N=C(\[O-])Cn3cnc4ccccc4c3=O)n2)cc1
",1.2045,0.395459230259,2.9304198665761696
"CCOC(=O)c1cccc(-n2nnc3c(sc4nc(C)cc(COC)c43)c2=O)c1
",3.02192,0.461607670716,2.6509058220840767
"O=C([O-])/C=C/c1ccc(Br)cc1-n1ccnc1
",1.3979,0.811857820099,3.0130733126097864
"Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)on1
",1.92222,0.8077458685979999,2.2260298314943694
"CCC1(C(=O)N2CCCC[C@@H]2CC[NH3+])CCCC1
",1.9699,0.8223350865029999,3.5959963249655718
"CC(C)(C)c1ccccc1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",3.4205,0.897193941204,2.6811857828362413
"O=C(c1cncc([N-]S(=O)(=O)c2ccccc2)c1)N1CCOCC1
",1.9481,0.8485105981300001,2.9920321350936963
"Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N(C)C2CCCCC2)cc1
",4.80572,0.7315520666859999,2.451789005573792
"COc1ccc(CNC(=O)C[NH+]2C[C@@H](O)C[C@@H]2C(N)=O)cc1
",-2.1852,0.5083795436509999,4.188256611257503
"Cc1cccc(CSc2nc3ncc4c(n3n2)C[C@@H](c2ccccc2C)CC4=O)c1
",4.94614,0.42367949828,3.0677739206336776
"C[C@H]1C[NH+](C)CC[C@@H]1NCc1ccc(O)c(Br)c1
",1.1674,0.793096421596,4.507428029369093
"N[C@H](C[NH3+])c1c(F)c(F)c([O-])c(F)c1F
",-0.4417,0.547456306112,4.780623639115988
"CCC1(C)COC2(OC1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12
",3.5679,0.7113042355779999,3.2534271878972363
"C[C@H]1CN(c2cccc3c2CCCC3)C(=O)NC1=O
",2.2577,0.841465683359,2.9866289375207984
"Cc1cnn(C[C@@H](C)[NH2+]Cc2c[nH]nc2-c2ccc(F)cc2)c1
",1.87282,0.734117724475,3.9672596271099754
"COc1ccc(C)cc1Nc1c(F)c(F)nc(F)c1F
",3.69862,0.6706648861810001,2.418659385135028
"CCC(C)(C)NC(=O)c1ccnc(OC2CCC2)c1
",2.9313,0.879374406651,2.3329128488499613
"Cc1cnc(NC(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)s1
",-0.12947999999999998,0.826490408625,3.735935267185704
"Cc1cccc(N(Cc2nc3nc(C)cc([O-])n3n2)C(=O)C(C)(C)C)c1
",2.39404,0.7225430399639999,3.078904245693346
"COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)C(=O)NC2=S)cc1
",3.89244,0.312408547068,2.4494055774602224
"N#CCc1ccc(OCc2cccc(NC(=O)N[C@@H]3CC=CCC3)c2)cc1
",4.56188,0.7080973254199999,2.7581275721926275
"CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CC[NH+](C)CC1
",1.0144,0.6284144028549999,3.4662726692684087
"N#Cc1cccc(NC(=O)C(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)c1
",0.99298,0.717044168875,4.086914303690883
"O=C1CS[C@H](c2ccc(F)c(F)c2)N1c1cccc(F)c1
",3.8825,0.811585335363,2.6622961046500944
"CCCn1/c(=N/C(=O)c2ccc[nH]c2=S)[nH]c2ccccc21
",3.17809,0.718994991202,2.9873013791647782
"CSc1ncc(C(=O)N2CCC([NH+]3CCC[C@H](O)C3)CC2)cn1
",-0.1573,0.6115206788650001,4.453111160627633
"CCS(=O)(=O)C[C@@H](C)NC(=O)c1cnn(C)c1-n1cccc1
",0.7638,0.864161790729,3.148504889644577
"Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)o3)cc2c1C
",4.27564,0.441574753082,2.3841542982272017
"C[C@@H](O)[C@H]1CCOC2(CCC2)C1
",1.7165,0.653995937654,4.084328607393582
"C[C@H]1CCC[C@H](O[C@@H]2CC[C@]([NH2+]C3CC3)(C(N)=O)C2)C1
",1.0841,0.8021725022399999,4.813399812384168
"CS(=O)(=O)N1CCC[C@@H](NC(=O)NC2(c3cccc(Cl)c3)CC2)C1
",2.0523,0.853659744674,2.9181722385457403
"C=CCN(Cc1ccccc1OCC)C(=O)c1nc([O-])c2ccccc2n1
",2.9305,0.598619168356,2.7195121756242346
"C[NH2+]C1CCC(N(C)C/C(Cl)=C/Cl)CC1
",1.7416,0.81365024451,4.310723362706357
"Cc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)no2)c(C)c1
",2.91136,0.7109045118189999,2.4504735279719188
"O=C([O-])c1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1Br
",1.8823,0.531985092324,2.855727036905842
"CC[C@H]([NH2+]CC[C@H](C)[S@](C)=O)c1c(F)cccc1Cl
",2.6507,0.82239452236,4.708076804820249
"O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1
",3.9765,0.553488904622,1.7262653066985774
"CCc1ccc(C[NH+](C)C[C@@H]2CCOC2)o1
",0.8932,0.8162424666320001,4.47631402536151
"O=C(NC[C@H]1CCCC[NH+]1Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
",1.6571,0.6882106295300001,3.8309863973514258
"CC(=O)N[C@H](CC(=O)NCc1nc(C)sc1C)c1ccc(Cl)cc1
",3.29704,0.8103550867020001,2.8023911196646214
"NS(=O)(=O)c1cccc(CNC(=O)N[C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)c1
",1.9579,0.7661654966949999,4.329599731866811
"CCOC(=O)C[C@](C)([NH3+])c1ccccc1Cl
",1.7503,0.8244183200759999,3.1665871455521266
"CCCc1[nH+]ccn1[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-0.8996,0.788995588748,5.597579009449909
"O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)c(Cl)c1
",3.3769,0.441576369747,3.0899233571867573
"CCN(CC)c1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
",2.5624,0.6294720663660001,2.5435747945212377
"CCc1nnc(NC(=O)c2oc(COc3ccc(C=O)cc3)cc2C)s1
",3.64572,0.6204690757810001,2.4925895726237446
"Cc1cc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Br)cc1)=N2
",5.06792,0.597754471268,2.931837103365064
"COc1ccc(C)cc1NC(=O)/C=C\c1cccc(Br)c1
",4.4180199999999985,0.797032093601,1.8639299307320376
"CCC[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",3.5318,0.779158443938,3.1009086458877317
"Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)cc1C
",5.03494,0.506664274459,2.4032207449318608
"Cc1c(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cccc1[N+](=O)[O-]
",2.60902,0.504639322054,2.2546249272800463
"Cc1ccncc1NC(=O)N[C@H]1CCCn2ncnc21
",1.63812,0.8773334056309999,3.159908256231221
"Cc1ccc(CN2C(=O)/C(=C/c3c(NCC(C)C)nc4c(C)cccn4c3=O)SC2=S)cc1
",4.78064,0.388383500857,2.6199097744951096
"C[C@H]([NH2+][C@H](C)CC(=O)N1CCCCCC1)C(=O)N1CCCCC1
",1.132,0.834724112682,3.5951256522898154
"CC(C)(C)C(=O)NNC(=O)c1ccccc1I
",2.0983,0.6069307703369999,2.127355812609787
"Cc1cc(C(=O)NCc2ccccc2)c2c(C)nn(C)c2n1
",2.51514,0.8060554032359999,1.9427764589237315
"CC[C@H]1C[NH+]2CCC[C@@H]2CN1c1c(Cl)ccc2nsnc12
",1.9906,0.922166587964,5.022901464666849
"COC(=O)[C@H](NC(=O)c1cc(-c2cccs2)nc2c1cnn2C(C)C)c1ccccc1
",4.3848,0.435838816769,2.885056424871406
"CC[C@@H]1CCC[C@@H]([C@](C)([NH3+])c2cc(F)cc(F)c2)C1
",3.6383,0.8439319668170001,3.91559798477152
"O=C(c1ccc(-n2ccnc2)nc1)N1CC[NH+]2CCCC[C@@H]2C1
",0.1605,0.881520371343,4.3238350396897465
"O=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCC[C@@H]3c3ccc[nH]3)ccc2[nH]1
",1.0703,0.655798211757,3.1196229961534225
"COc1ccc(F)c(NC(=O)NC[C@](C)(O)c2ccsc2)c1
",2.925,0.7848505295139999,2.8711870838438216
"O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(Br)ccc1O)c1c(O)n[nH]c1N2
",4.6031,0.430164796108,3.8505596665821935
"CCCN1C(=O)CCc2cc(NC(=O)N3CCC[C@@H](C)[C@@H]3CO)ccc21
",3.0005,0.858906113693,3.223417823185091
"CC(C)C(=O)Cc1nc([C@@]2(C)CCCO2)no1
",1.8628,0.8058392212469999,3.584973580746822
"NC(=O)[C@H](CO)NS(=O)(=O)c1cccc(C(=O)NC2CCC2)c1
",-0.9066,0.533287843979,2.525456987813788
"NC(=O)[C@@H](CNC(=O)NCc1nnc2n1CCCCC2)Cc1ccc(F)cc1
",1.287,0.670369367074,2.893657154043561
"O[C@@H](CSc1ccccc1Br)[C@@H]1CCOC2(CCC2)C1
",4.2514,0.784166265387,3.970538984181745
"CC[C@@H](C)NC(=O)c1cccc(NC=C(C#N)C#N)c1
",2.55786,0.801410890702,2.8754518733038026
"C[C@@H](C[NH3+])CNC(=O)Cc1cccc(F)c1F
",0.5015,0.7928142963429999,3.22640443536861
"CC(C)n1ncc2cc(/C=C/C(=O)NC[C@](C)(O)C(C)C)c(=O)[nH]c21
",1.8419,0.6995666932539999,3.703961425350881
"C[C@H]1C[C@@H]([NH2+]CCS(N)(=O)=O)CS1
",-1.2677,0.661155867175,5.295811157642643
"C[C@H]1CCCC[NH+]1Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)C1CCCC1
",2.3518,0.7292275869779999,4.248623410651179
"CC(C)CC(=O)NCC#CC[NH+]1CCCCC1
",0.2209,0.690581109734,4.124192543379017
"O=C(NC[C@@H](c1cccnc1)N1CCOCC1)Nc1ccccc1
",2.2766,0.886244038734,2.453056351615769
"CCOc1ccc(-c2nnc(NC(=O)C(c3ccccc3)c3ccccc3)o2)cc1
",4.9059,0.457390434224,2.1080004313395886
"O=C(c1cc2c([nH]c1=O)CCC2)N1CCN(c2cccc[nH+]2)CC1
",0.6401,0.896841167201,3.314416979814194
"CC1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)CC1
",4.5904,0.511303932821,2.2740478885541933
"COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1F
",1.2115,0.666096827993,3.5560845407629667
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])[C@@H](C)c2cccc(F)c2)s1
",2.15024,0.63226490493,3.5310574580930787
"CCc1nn(C)cc1NC(=O)N[C@H](c1ccc(F)cc1)C1CC1
",3.3944,0.870480620445,2.9246202477393446
"C[NH+]1CCC[C@@H](CCC(=O)NCc2csc3[n+]2CCN3)C1
",-0.2178,0.6808055125040001,5.099823365302521
"COc1cc(N(CC2CC[NH2+]CC2)C(C)C)ncn1
",0.6734,0.8652990890510001,3.8170925332681063
"C[C@@H](NC(=O)c1ccc(C(N)=S)cc1)c1cccc(OCc2ccccn2)c1
",3.7858,0.581469807381,2.4634173463512528
"CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1
",3.9304,0.804798767466,2.1852035092375712
"COCCN(Cc1ccco1)C(=O)N[C@H]1CCc2c(Br)cccc21
",3.8876,0.78405090605,2.9373492528357983
"Cc1cc(C)c(NC(=O)N2CCC(NC(=O)c3ccoc3C)CC2)c(C)c1
",3.93958,0.831328832004,2.2763641156841756
"CC[NH+](Cc1csc(COC)n1)[C@H](C)c1ccc(F)cc1
",2.5946,0.848563765519,4.045012554607243
"O=C(CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCCC1
",3.3635,0.697098627492,1.9941432925619489
"CN1CCC([NH+](C)CCN(C)CC(=O)N[C@@H]2CCOc3ccccc32)CC1
",0.1671,0.731562453954,4.042831115725587
"C[C@H]1CN(Cc2ccc(CNC(=O)c3cc[nH]n3)cc2)C[C@@H](C)O1
",1.9489,0.884979251408,3.1975786215617252
"CC1(CNC(=O)CNC(=O)c2ccccc2)Cc2ccccc2C1
",2.3377,0.888574024243,2.182602034759249
"Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4c(C)nn5cccnc45)[C@H]3C2)cc1
",1.7851400000000002,0.6923587642229999,3.5619455139434235
"Cc1onc(-c2ccccc2)c1C(=O)NC[C@H](C)Cn1cc[nH+]c1C
",2.64014,0.747524193716,3.59768388456079
"O=C(Nc1ccccn1)c1ccnc(OC2CCC2)c1
",2.6602,0.922908492175,2.097900145524063
"CCc1nc(C(=O)NCc2cnn(C)c2N)n[nH]1
",-0.3872,0.7077198502150001,2.9703055798380666
"CCN(C[C@@H]1CCCO1)C(=O)Nc1nnc(C2CC2)s1
",2.4483,0.905630853386,2.9278990282541155
"Cc1ccsc1[C@@H](C)[C@@H](C)O
",2.54082,0.721556502131,3.3528398454846675
"COc1cccc(C(=O)NCc2ccc(Cl)cc2)n1
",2.6736,0.930275207906,1.7738643281399042
"O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2
",3.516,0.517211356271,3.625932783617
"C[C@@H]1[C@@H](NC2CC[NH+](C(C)(C)C)CC2)CC(=O)N1Cc1ccccc1
",1.6114,0.8783017810670001,4.288219786667603
"COc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl
",2.5537,0.515053539468,2.199361791797536
"C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN(C)C(C)=O
",5.1424,0.458015397304,4.218670774201572
"O=C(/C=C/c1cccc2ccccc12)NC[C@@H](c1cccs1)N1CCOCC1
",4.1042,0.618109730569,2.7549584376394822
"Cc1cc(CN(C)C(=O)[C@H]2Cc3ccccc3C(=O)O2)no1
",1.72312,0.813320224595,2.9020638970887447
"CCn1nccc1C(=O)N[C@@H](C)c1ccc(OC)cc1
",2.4026,0.910010451144,2.4091180421349723
"Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(C#N)cc4)nnc23)cc1
",3.9396,0.4509868381,2.2576050672209504
"C[C@@H]1CCC[C@@](C#N)([C@H](O)C2CCOCC2)C1
",2.49398,0.801605380147,4.1219333006023495
"CC(C)(C)CC(=O)N1CCN(Cc2ccsc2)CC1
",2.8285,0.8439846461630001,2.1715386387349653
"COC(=O)[C@H](N[C@@H]1CCOC2(CCCCC2)C1)C(C)C
",2.6555,0.8028840562549999,3.812722197021537
"COCc1cc(C[NH+]2CCC3(CC2)CC(=O)N(CC(C)C)C3)ccc1OC
",1.895,0.796439851123,4.103039963931469
"O=C(COC(=O)c1cccs1)c1ccc2[nH]c(=O)[nH]c2c1
",1.9574,0.5721209051039999,2.2505466973552477
"O=C(N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1
",-0.9823,0.504350039247,3.5319691699077813
"C/C(=N/NC(=O)CC#N)c1ccc2cc[nH]c2c1
",1.92178,0.6381871251910001,2.5428326205620504
"CC(=O)C[C@H]1CCCCN1S(=O)(=O)CCS(C)(=O)=O
",0.1944,0.716201535633,3.026064937520798
"NC(=O)c1ccc(N2C[C@@H]3CCC[C@H]3C2)nn1
",0.8118,0.831924949441,3.1650847084696654
"NC(=O)C1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1
",3.3379,0.647942668785,2.395336899543203
"CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1ccccc1
",3.4418,0.846099425439,2.956925995998578
"NC(=O)[C@H]1CCCC[C@@H]1Nc1nc(C2CC2)ns1
",1.8715,0.877003105783,3.4608566203096363
"Cc1c(C(=O)N2CCCCC2)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
",4.447019999999998,0.6614306640550001,2.5018977296769247
"CC1=NC(C)=C(C#N)[C@@H](c2ccc(O)cc2Cl)C1C#N
",3.54106,0.836479121978,3.6111067634648166
"C[C@H]1CCC[C@@H](CCNC2=[NH+]CCCC2)C1
",1.4554,0.751559665934,4.4008973812285825
"C[C@H](NC(=O)N1CCC[C@@H](CCO)C1)c1cccc(-n2cccn2)c1
",2.7373,0.8731287633,3.0677787427115604
"CC[C@H](C)N(C)C(=O)c1ccc2c(c1)NC(=O)CN2CC
",2.3355,0.926426901016,2.9432576225256177
"O=C(/C=C/c1c(Cl)nc2sccn12)NCc1ccccn1
",2.7738,0.7481226137070001,2.5830330277461666
"C[C@H]1COC2(CC[NH+](Cc3c[nH]nc3-c3cccc(Cl)c3)CC2)O1
",2.0404,0.89635698215,4.937534330444121
"Cn1cccc1[C@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",4.4116,0.777526979047,3.2701977626307435
"O=C(CCc1nc(-c2ncccn2)no1)N(Cc1cccc(F)c1)C1CC1
",2.7895,0.634445430642,2.4287407547374293
"Cc1ccc2c(c1)CC[C@H]2NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
",2.90814,0.8822548549420001,2.938680637306096
"CC(C)C[NH+]1CCCn2nc(CNC(=O)C[C@@H](C)n3cccn3)cc2C1
",0.7917,0.7806004219830001,4.5830795011960825
"CNS(=O)(=O)CCn1ccnc1-c1ccc(-c2ccccc2)s1
",2.8278,0.740547964424,2.4891915212255817
"NC(=O)c1c[nH]c(C2CC2)n1
",0.386,0.655224870424,3.0835187978356906
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc(C)ccc1C
",3.98294,0.7771812123180001,1.851555181612396
"Cc1cc2c(cc1C)[C@@H](NC[C@H](O)c1cccc(OC(F)F)c1)CCO2
",4.05164,0.7832972006380001,3.1903748305612747
"C[C@H]1CCCN(C(=O)N2C[C@@H](C)[NH2+]C[C@@H]2C)C1
",0.4943,0.671045029856,4.4711277154959665
"CC[C@H](Sc1nc2cccnc2[nH]1)C(=O)N1CCCCCC1
",3.2312,0.865453300552,2.930054553106116
"O=C(c1ccc(C[NH+]2CCC[C@H]3CCC[C@@H]32)cc1)N1CCCC1
",2.27,0.91145132152,4.094459941961872
"CC(=O)N1CCc2nc([C@H]3CCCC[NH+]3Cc3ccc(C)c(C)c3)ncc2C1
",2.3081400000000003,0.8917706507690001,4.220385243505273
"CNC(=O)c1[nH]nc2c1CN(c1cc(C3CC[NH2+]CC3)nc(C)n1)CC2
",-0.12878,0.733181398577,3.90865348946366
"Cn1cc(C(=O)Nc2cnn(-c3ccccc3)c2)c(-c2ccccc2Cl)n1
",4.1785,0.557227019553,2.1944798079918684
"CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NC1CCC(C)CC1)cn2C
",2.8775,0.7527686187450001,2.4323828507494483
"Cc1ccccc1CC(C)(C)NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
",2.88632,0.904628102623,3.401953142692768
"C[C@@H](CNC(=O)c1cccc(C[NH+]2CCCC2)c1)[NH+](C)C1CC1
",-0.3393,0.6551946906939999,5.017153344597507
"CCOc1ncnc(N2CCCC[C@@H]2CO)c1N
",0.8087,0.8378936549930001,2.9434135195357083
"CCC[C@H](Cc1ccn(-c2ccccc2)n1)C(=O)[O-]
",1.581,0.7961899104719999,3.0409597067515683
"Cc1cc(S(N)(=O)=O)sc1C(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",2.9986200000000003,0.853924391162,3.4800771493049663
"CNc1ccc(C[NH+](C)C2CCC(OC)CC2)cc1[N+](=O)[O-]
",1.6088,0.624076763552,3.973177499985056
"Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(C(C)C)cc3)c2c1C#N
",4.0307,0.481062335644,3.1041712307551794
"CCOC(=O)N1CCN(C(=O)Cn2c(-c3nnc(C(C)C)o3)cc3ccccc32)CC1
",3.1154,0.615442526743,2.5102467105954034
"O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccco1
",2.1167,0.425548187993,2.9964657710229865
"Cc1ccc(NC(=O)C(=O)N[C@H](C)CC[NH+](C)C)c(Br)c1
",0.73532,0.6925393676330001,3.573615922120758
"C[C@H]1CCCN(S(=O)(=O)NCCC2CCCCC2)C1
",2.5231,0.843582509058,2.7098930400849017
"CC(C)n1c(NCCc2ccco2)nc2sc3c(c2c1=O)CCCC3
",4.1653,0.715621022456,2.6494300823304897
"CC(=O)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
",2.9175,0.871964993898,2.763090723181767
"Cc1nn(C)cc1C(=O)NC1(c2ccc(F)cc2F)CCOCC1
",2.4424200000000003,0.937008470484,2.7130406111082728
"CCc1nnc(NC(=O)c2ccccc2NS(C)(=O)=O)s1
",1.7243,0.877781287055,2.081403036877793
"Cc1ccccc1N1C(N)=[NH+]C[C@]1(C)c1ccccc1Cl
",1.77912,0.8941816518019999,3.5303936274662604
"CCCNC(=O)[C@@H](C)N1CCN(C(=O)c2ccccc2O)CC1
",1.0647,0.862708777341,2.348241641970114
"C[C@@H]1CCCC[C@H]1OCC[C@@H]1CCC[C@]1([NH3+])C(N)=O
",1.2379,0.7964887074220001,4.426931068541298
"CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccs1)N2
",4.3243,0.791098701172,3.4483133086127804
"Cc1cnc([C@H](C)NC(=O)N[C@H]2CCCC[C@@H]2OC2CCCC2)s1
",4.08212,0.808742001124,3.604139280276897
"COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=O)N=C2[O-])ccc1OCC(=O)[O-]
",0.1329,0.6531548701150001,3.0319811608374643
"CCC(CC)(CNC(=O)N[C@@H]1CCC[C@]1(C)CO)S(C)(=O)=O
",1.4401,0.662980343405,4.174150930034672
"C[C@@H]1CCC[C@H]([NH+]2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)C1
",0.6796,0.7480476037880001,6.275413346817013
"C[C@H]1CN(c2ccc(NC(=O)COCC(F)(F)F)cn2)C[C@H](C)O1
",2.2126,0.887254304703,3.1420692266088524
"CC(C)(C)OC(=O)N1CC[C@H]2O[C@H](CO)CC[C@H]21
",1.5357,0.7809861013420001,3.4848397781917004
"Cc1nn(-c2ccccc2)c(C)c1C(=O)OCCOC(C)C
",3.07094,0.600410298697,2.0804439120417366
"CCCN(Cc1ccccc1O)C(=O)c1cnn(C(C)(C)C)c1
",3.3961,0.90154637576,2.449603509237571
"CSCCCNC(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",1.4187,0.656125903517,4.383779733524463
"C[C@@H]1C[C@@H]1C(=O)N1CCN(Cc2ccccc2OCc2ccccn2)CC1
",2.9608,0.782048231198,2.808213379615543
"CCOc1cc(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)ccn1
",2.0997,0.936333201106,2.8378123454976105
"C[C@@H]1CNC(=O)CCN1C(=O)CCNC(=O)c1ccc(F)cc1
",0.6826,0.8711383413079999,2.611835632354732
"CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(OC)c(OC)cc1C
",3.74052,0.735994436057,2.02444747429573
"Cc1ccc(C(=O)N[C@@H](C(=O)NNC(=O)c2ccc(C)o2)C(C)C)cc1
",2.1120400000000004,0.716392535352,2.4928322353559342
"C[C@@H](OC(=O)c1scnc1C1CC1)c1cccc(F)c1
",4.0776,0.7673050540790001,3.0102438663107964
"COc1ccc2cc([C@@H](C)C(=O)N[C@H]3CCOc4ccccc43)ccc2c1
",4.5919,0.7065244881380001,2.8658666340534134
"Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C[NH3+])c(C)n1
",1.68524,0.876920639697,3.547823511017345
"CCOC(=O)c1cc2cc(C(=O)Nc3ncccc3O)ccc2[nH]1
",2.6975,0.636955119339,2.2074531659809686
"Cn1cc(C(=O)NCc2ccccc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
",2.0066,0.550880983115,2.1934187676750714
"COC(=O)c1ccc(=O)n(Cc2ccc(C)cc2)c1
",1.99162,0.7941171411519999,1.795764473277783
"Cc1nn(-c2ccccc2)c(C)c1CN[C@H]1CC[C@@H]([NH+](C)C)C1
",1.64434,0.887424907525,3.7995587883844895
"CC(C)n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O
",4.1969,0.5007006780100001,2.1545650446626627
"COc1cccc(C[NH+]2CCS[C@@H](C)[C@@H]2C)c1O
",1.3095,0.87693300404,4.692639721676786
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)C1
",1.6475,0.8435139404199999,3.0912505212669927
"O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2[nH]cnc2c1
",2.8652,0.601778060495,2.208239546729491
"Cc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)N4CCCC4)ccc3CCN2C(=O)c2ccccc2)c1
",5.172619999999998,0.499110231933,2.9834361047393236
"CCC[C@@H]([NH3+])c1ccn(Cc2cccc([N+](=O)[O-])c2C)c1
",2.83612,0.650610190741,3.5936713597865424
"Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1cc(C(F)(F)F)ccc1O
",4.06154,0.752599906668,2.337554573075701
"N/C(=N/O)c1cc([N+](=O)[O-])ccc1Sc1ccncc1
",2.2355,0.293932791118,2.510702333852976
"COc1cc(CC(=O)N(C)C[C@@H](C)C#N)cc(OC)c1OC
",1.87298,0.7736920255249999,2.7101800135037677
"COC[C@](C)(NC(=O)c1cnc2ccc(C)cn12)C(=O)OC
",0.95062,0.843945556445,3.1671856588753466
"C=CCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2ccc([N+](=O)[O-])cc21
",2.8705,0.335809027768,2.5832018445981486
"COc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(=O)NC3CCCC3)C(=O)N1CC2
",3.6501,0.757768506462,2.9233092949206467
"COC(=O)c1ccc(-c2ccc(C(=O)[O-])cc2O)cc1F
",1.3484,0.871189630619,2.4691796528208325
"CCCCOC(=O)/C(C#N)=C\c1cccc(F)c1
",3.07598,0.34333588194700004,2.1279748106073004
"C[NH2+][C@@H](C(C)C)[C@H](C)c1cc(F)ccc1F
",2.2861,0.8154623256290001,4.007674608256877
"O=C(NCc1c(F)cccc1OC(F)F)N1CCC[C@@H](O)C1
",2.0934,0.897202219947,2.8220718253318413
"CCCn1c(C[C@@]2(O)CCO[C@@H](C)C2)[nH+]c2ccccc21
",2.3379,0.939981595534,4.380919973120934
"Cc1cnn(C[C@@H]2CCCN2C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1
",1.66592,0.774032667509,2.963656945143491
"COc1ccc(S(=O)(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cc1
",2.4996,0.829594064577,2.4680010856514354
"C/C(N)=C(/C#N)C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12
",2.81898,0.497765985797,2.9373739097592484
"O=CNCCc1nc2ccccc2n1Cc1ccccc1
",2.3731,0.556408990827,2.008259997603385
"CN[C@H](Cc1ccc2c(c1)CCC2)C(C)(C)[NH+]1CCCC1
",1.7631,0.849796862464,4.0927151528899905
"Cc1cc(C(=O)Nc2ccc(F)cc2OCC(F)F)c(Cl)cc1F
",4.82282,0.7411615458769999,2.2382543424515564
"CC[NH2+][C@@H](C(CC)CC)[C@@H]1CCOc2ccccc21
",2.9408,0.8301815830329999,4.039324526982512
"CCOC(=O)[C@@]1(N)CC[C@@H](N(C)C2CC[NH+](CC)CC2)C1
",-0.2015,0.712914200404,4.8703772940758405
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3I)CC2)c(C)c1
",3.94744,0.627792024242,2.099975192607252
"Cc1ccc(/C=N/NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
",2.49382,0.6732464555959999,2.4481177686344626
"CCC[NH2+][C@H](C[C@@H]1CCCCCC[C@@H]1[NH3+])c1ccoc1
",2.2651,0.826622431247,5.0505227329861215
"Cc1nc(-c2cccc(NC(=O)N[C@@H](C)c3ccc(Cl)cc3)c2)oc1C
",5.49454,0.619873121541,2.499685774292397
"CS(=O)(=O)N1CCC(C(=O)Nc2onc3c2CCC3)CC1
",0.7734,0.904425236537,2.580097596964112
"C[C@@]1(CCc2ccccc2)NC(=O)N(Cc2nc3ccccc3o2)C1=O
",3.2711,0.7055125294329999,2.706503637306096
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccc(Cl)cc2C)C1
",3.13032,0.744107266023,2.9152751419696123
"CCC[C@@H]([NH3+])c1noc(C[C@@H]2CCCCO2)n1
",1.2643,0.8502074312800001,4.000502290887248
"Cc1ccccc1NC(=O)CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12
",3.32392,0.440657800103,2.996108312983294
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)N[C@@H]1CCN(C(C)C)C1=O
",2.1346,0.781560728084,4.331505934993737
"CCn1cc(C(=O)N[C@H]2c3ccccc3C[C@@H]2C)cn1
",2.5663,0.928510464111,3.0858618241935623
"O=C(Nc1cccnc1)N[C@H]1CCN(c2c(F)cccc2F)C1=O
",2.2868,0.907168532221,2.781206010655984
"CCOC(=O)[C@H](CC)[NH+]1CCC(CC)(CC)C1
",1.4231,0.721605537295,4.7698802923888515
"O=C(COc1ccccc1)N/N=C\c1ccco1
",1.8087,0.648549520557,1.9048763839019287
"C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCc1cccs1
",1.4651,0.908235630838,3.6692292607103214
"COC(=O)c1cc([N+](=O)[O-])ccc1NCCc1ccc(O)cc1
",2.7416,0.479989000413,1.9808551575892184
"C[C@H](SCc1ccccc1)C(=O)N[C@H](C)Cn1cccn1
",2.7097,0.851322921955,2.9039599731209336
"Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
",2.89914,0.605055355415,4.299374764501162
"C[NH+](CCCCc1ccccc1)Cc1cnn2c1NCCC2
",1.7363,0.769610939412,3.965546191419726
"CC[C@@H](NC(=O)NCCCSC)c1cc(F)ccc1F
",3.4682,0.74088403156,2.7221321530240825
"CN1Cc2ccccc2C[C@H]1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
",2.9007,0.815374908251,2.7631631484150425
"CC[C@@](O)(C(=O)[O-])[C@@H](C)c1ccc(OC)c(OC)c1
",0.6983,0.8347351629180001,3.43713683467482
"O=C([O-])[C@@H]1CCCCN1c1ncnc2sccc12
",0.8001,0.813412086532,3.3137448282722204
"C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
",1.1653,0.627089563305,3.0920111740031047
"CCOC(=O)[C@H]1CCCCN1C(=O)[C@H](C[NH3+])CC(C)C
",0.8348,0.7463947973639999,3.493678558336612
"Fc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(c3ccccc3F)CC2)cc1
",4.4594,0.330370870466,2.8949990981078635
"Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
",2.64542,0.375958751328,2.117606420123129
"CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ncccn2)cc1
",2.7985,0.5188512755210001,2.4682058830073306
"O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(F)c(F)c1
",3.0524,0.910435156147,2.2948447949402446
"CC1CC[NH+]([C@@H](C)CNC(=O)NC[C@@H](C)c2ccsc2)CC1
",1.8541,0.7395095409260001,4.456367426997106
"C[NH+](C)[C@H]1CC[C@H](NC(=O)CCn2nnc3ccccc3c2=O)C1
",-0.6366,0.7968985594600001,3.810588251701408
"Cc1cc(NC2CCC(C(=O)OC(C)(C)C)CC2)n2ncnc2n1
",2.74512,0.86646918892,2.6142472701209023
"CCc1cccc(CC)c1NC(=O)N1CCN(c2cc[nH+]cc2)CC1
",2.9796,0.921640417373,2.994808928484336
"CC(C)c1cccc(C(C)C)c1NC(=O)COc1ncnc2sc3c(c12)CCC3
",5.4443,0.57051158588,2.5114260847482406
"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(OCC#N)cc1
",1.89538,0.8376757103810001,4.077170423942271
"CNS(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2ccccn2)c(C)o1
",1.72432,0.903614065037,3.109465424538355
"CCC(CC)SC[C@@H](C)C[NH3+]
",1.7862,0.660961654462,4.591390409869106
"O=C(Cc1ccccc1O)Nc1ccc2ncccc2c1
",3.1216,0.763303918314,1.8134342887802148
"Cc1cc(C(=O)COC(=O)c2c(F)cccc2F)c(C)n1Cc1cccs1
",4.53264,0.439469961644,2.2966035002995597
"C[C@H](c1ccccc1)[NH+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl
",2.0128,0.782482140801,3.4744954575370386
"Cc1ccc(C(=O)N[C@@H](C)C(C)C)n1C
",2.10782,0.813904127701,2.7221793849895466
"CC(C)Oc1cccc([C@@H](C)NC(=O)C[C@@H](O)c2ccccc2)c1
",3.7747,0.789394774446,2.674340075163282
"NC(=O)CN(C(=O)Cc1ccc(F)c(F)c1)[C@@H]1CC[NH2+]C1
",-0.8431,0.777993892071,3.773461280210945
"Cc1cc(C)n(-c2ccc(N3CCC(C(=O)N(C)C)CC3)nn2)n1
",1.58374,0.863360889224,2.404599968169123
"CN(C)C(=O)c1cc(S(=O)(=O)[N-]c2cccc3nc[nH]c23)cn1C
",1.9973,0.784205007234,3.5381090277662413
"CCc1nc2c(s1)[C@@H](N(C)C(=O)Nc1cn(C)nc1CC)CCC2
",3.5427,0.8981784930239999,3.6528371378255646
"CCN(CCC#N)[C@@H](C)C(=O)Nc1ccnn1C(C)C
",2.02658,0.8312052162100001,3.1156137381056688
"COc1ccccc1[C@H](NC(=O)CNC(=O)c1ccoc1)c1ccccn1
",2.3188,0.671125451049,2.7477728197396285
"CCOC(CNC(=O)[C@@H]1COc2ccccc2O1)OCC
",1.3417,0.77749344038,2.8562051528899897
"COC(=O)c1cc(CNC(=O)[C@@H](C)n2c(=O)oc3ccccc32)oc1C
",2.15992,0.7034739378650001,2.8710575603830204
"CCn1ccc(=O)nc1SCC(=O)NC(C)(C)CC
",1.6601,0.642116450449,2.5560598032530244
"CC[C@H](C)CN(CC)c1ccc(C#N)c(C(F)(F)F)c1
",4.44948,0.763935105398,2.92134600709454
"CC[C@@H]1CCCCN1c1cc[nH+]cc1N
",1.8518,0.8074807698919999,4.106391109222381
"O=C(N[C@@H]1C=C[C@@H](C(=O)[O-])C1)c1ccc2ncccc2c1
",0.6592,0.852887541138,3.548276896197855
"N#Cc1ccsc1C(=O)OCCCC(N)=O
",1.04208,0.620684663051,2.4207932305930875
"CCC(=O)N1CCCN(C(=O)NCCc2cc(C)cc(C)c2)CC1
",2.4998400000000003,0.920428480082,2.0886638028419124
"CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1
",3.9898,0.379473852134,2.8137779728695254
"CNc1[nH+]cccc1CN1CCO[C@@](C)(C(=O)N2CCOCC2)C1
",-0.0079,0.862596371917,4.127083032100011
"O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)N1CCc2cc(F)ccc2C1
",3.2881,0.869172273221,3.0712356872517823
"CC(C)[C@](C)(CNC(=O)OC(C)(C)C)NC(=O)c1ccnn1C
",2.0893,0.8718812777349999,3.2146882285085763
"N#Cc1cccc(NC(=O)OC[C@H]2CCCC[C@@H]2C[NH3+])c1
",2.15508,0.892217838803,3.474331511582472
"[NH3+][C@H]1CCN(c2ccc([N+](=O)[O-])c3nonc23)C1
",-0.0484,0.607781482761,3.781974605508559
"O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)N1CCOCC1
",1.9718,0.7842285795080001,2.1398675865987133
"O=S(=O)(c1cccc(CSc2nnc(-c3ccccc3F)n2C2CC2)c1)N1CCOCC1
",3.7323,0.471943098153,2.3852844848708514
"COc1cccc(/C=C2\Oc3cc(OC(=O)[C@@H]4CCCO4)cc(C)c3C2=O)c1OC
",3.71282,0.410373910076,3.1464151127073228
"CCOc1ccc(OCc2nc(C#N)c(N3CCC(C)CC3)o2)cc1
",3.76028,0.773105897113,2.3840396977151053
"CC(C)C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O
",2.6351,0.8079206435359999,2.563690238434136
"Cc1nc(C[NH2+][C@@H](C)c2ccc(N3CCOCC3)cc2)c(C)s1
",2.4211400000000003,0.914230496373,3.575512074662424
"Cn1cc(N2CCC[C@@H](NC(=O)N3CCc4ccc(Cl)cc4C3)C2)cn1
",2.8102,0.874528720049,2.937431637306096
"CC[NH+](CC(=O)Nc1c(Cl)cccc1Cl)CC(C)C
",2.4927,0.830764997219,3.783144774624871
"Fc1cccc([C@H](NC2CC[NH+](C3CCCCC3)CC2)c2ccccn2)c1
",3.2797,0.8338510561489999,3.917539032757381
"O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)N1CCN(c2ccccc2)CC1
",1.9225,0.5827335612960001,4.092766005488434
"CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)(C3)C2
",4.5238,0.5888015155290001,4.765810839243422
"Cc1nonc1[C@H]1CCCN1C(=O)Cn1cnc2ccccc2c1=O
",1.45162,0.7239781116699999,2.939058153249848
"Cc1ccc(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cc1[N+](=O)[O-]
",3.76042,0.365878503339,2.229712196655836
"O=C1C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
",5.0992,0.426860016641,2.4333367099939758
"COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1
",4.75684,0.459421744657,2.8236031031930846
"Cc1cc(F)cc([C@H](N)[C@@H]2C[NH+]3CCN2CC3)c1
",-0.28338,0.78284016345,5.4730878598762285
"CCN(C(=O)Cc1ccc(F)c(F)c1)[C@@H]1CCC[C@H]1C[NH3+]
",1.7664,0.890916984826,3.6026807423517018
"COc1ccccc1C1=C[C@@H](C(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)N=N1
",0.92512,0.717258599797,3.5029102757180617
"O=C(Cc1cccc(Br)c1)[C@@H]1CCOC2(CCCCC2)C1
",4.6902,0.754722024177,3.4068669123339377
"CCc1ccc(NC(=O)c2ccc(S(=O)(=O)NC)o2)cc1
",2.0024,0.888475762819,2.0289404374082967
"Cc1ccccc1-c1ncc(CN[C@H](C)c2cnn(-c3ccccc3)c2C)cn1
",4.79694,0.496868739651,2.7255795309021225
"Cc1c([C@@H]2C[NH2+][C@H](C)C2)cnn1C
",0.16772,0.673309549438,4.8448961026975885
"COC(=O)c1ccccc1NC(=O)c1cc2ccc(Cl)cc2n1C
",3.8706,0.711263936335,1.9896782689727972
"COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc(OC)cc4)C(=O)[C@H]13)O2
",1.1546,0.626205173745,4.642868374183307
"CC/N=C1\S[C@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1CC
",2.9718400000000003,0.892139264921,2.8885813054316536
"CCCCn1nnnc1CSc1cc(N)ccc1C
",2.65612,0.646672000215,2.4415515076270804
"CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1
",1.63562,0.7127182227619999,2.675513077120483
"NC(=O)c1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1Cl
",3.5508,0.511218196435,2.3712885062011235
"CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@H]12
",1.7252,0.622605188681,3.6545037758939363
"CCOc1ccc(OCC(=O)Nc2cc(Cl)ccc2C)c(C=O)c1
",3.87712,0.7469573280490001,1.935729933725952
"CC(C)(C)c1cnc(C[NH+]2CCC[C@H]2C(=O)NCC(F)(F)F)o1
",1.1979,0.880469411513,4.689638929632821
"CCCn1c(C[NH+]2CCC[C@H](c3nccs3)C2)nc2ccccc21
",2.8653,0.7685434776360001,4.173711637718866
"Cc1ccc([C@H](C)N[C@H]2CCC[C@@H]2C#N)cc1F
",3.477,0.866551216032,3.2901323370614017
"c1cc2c3c(cccc3c1)-c1nccnc1-2
",3.2772,0.431626925859,2.1353773215021783
"C#CCOc1ccc(/C=N/NC(=O)CCc2ccccc2O)cc1Br
",3.2496,0.418377469157,2.4030254506945194
"C[C@@H]1C[C@H]1[NH2+]C1CCC(C(=O)OC(C)(C)C)CC1
",1.8587,0.786304906082,4.257799663296064
"Cc1n[nH]cc1CN1CC[C@@H](S(=O)(=O)NC2CC2)C1
",0.37422,0.836984592546,3.5855520144438757
"Cc1noc(COc2ccc(NC(=O)C=C3CCCCC3)cc2)n1
",3.78602,0.820168703196,2.4126881886054043
"CS[C@H]1CCC[C@@H]1N(C)C(=O)CCS(C)(=O)=O
",1.1636,0.7672407970559999,3.6442590883754735
"CC(C)C[NH+](CCC1([NH3+])CCCCC1)C1CCCC1
",1.8048,0.741477236552,4.923836629828491
"COC(=O)CCCNC1CC[NH+](C)CC1
",-0.7937,0.487782004596,3.750990261661059
"O=C1CN(C(=O)c2cnn[nH]2)c2ccccc2N1
",0.4036,0.774575542099,2.8987127632700216
"CCNS(=O)(=O)[C@@H]1CCN(c2ncc([N+](=O)[O-])cc2C)C1
",0.81622,0.647061135942,3.2245094443879645
"CC(C)=CC[NH+]1CCC(NC[C@@H](C)[S@@](C)=O)CC1
",0.3565,0.7004794330390001,5.2937522339397045
"CNC(=O)CCC(=O)c1ccc(C)s1
",1.76542,0.777031513443,2.123373298242745
"CC(C)[C@@H](CCO)Nc1ccc(C(N)=O)nn1
",0.3944,0.679832307933,3.1615261744990457
"CCCN(CC[NH+](C)C)C(=O)Cc1ccc(F)c(F)c1
",0.8904,0.8026221344460001,3.116261949237592
"O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
",4.1145,0.775214995011,3.273343506855392
"Cc1c(-c2[nH+]c(C)n(N)c2N)cnn1C
",-0.38446,0.647352843012,4.032026964957764
"COc1ccc2c(C(=O)NCc3cccc(F)c3)cc(=O)oc2c1
",2.8707,0.742541092413,1.9478744329492947
"Cc1cccc(C)c1NC(=O)[C@H](C)[NH+]1CCC[C@H](C(=O)N2CCOCC2)C1
",0.78414,0.832413816071,4.0851926299925285
"CC[C@H](C(=O)O[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1
",4.7982,0.66865308205,3.1631400068344773
"O=P([O-])([O-])C[NH+]1CCCCCC1
",-1.6835,0.563455866664,5.248412890079166
"Cn1cc(N[C@@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)ccc1=O
",1.0818,0.879411937117,4.477619019458271
"CC[NH2+]CC(=O)Nc1ccc2c(c1)OCO2
",-0.0629,0.7736649587890001,3.0263966358834486
"Cc1nn([C@@H](C)c2nn3c(Cc4ccccc4Cl)nnc3s2)cc1Br
",4.3067199999999985,0.457524834448,3.3138513818522317
"CCc1nn(C)cc1C[NH2+][C@@H](C)c1c(C)nn(C(C)C)c1C
",2.20134,0.8918548945010001,4.133904915720197
"O=C1N[C@@H](CO)C(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]12
",-1.1003,0.688117652075,2.993555220027199
"CCCN(C(=O)CC(C)(C)C)C1CCC([NH3+])CC1
",2.2143,0.8246563293629999,3.1905000413765308
"Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1
",3.74132,0.327644431397,2.4816440627893286
"O=C(c1c[nH]nc1-c1cccs1)N1CC[C@H](c2ccccc2F)C1
",3.907,0.759199901199,3.050659611173112
"CC[NH2+][C@@]1(CO)CCC[C@H]([NH+]2CCCCC2)C1
",-0.6878,0.6264642597860001,5.950727408626652
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)Nc2cccc(Cl)c2)C1
",1.8855,0.889436491671,2.782656770927124
"CC1(C)CCCC[C@@H]1NC1=[NH+]C[C@H](c2ccccc2)S1
",2.4695,0.8739699413850001,4.2262385937035445
"CS(=O)(=O)c1ccc(F)c(NC(=O)c2cc(Br)ccc2F)c1
",3.3831,0.80194404271,1.930222183783888
"C[C@@]1(Nc2ccccc2)OC(=O)c2ccccc21
",3.1418,0.806971578635,2.7235738223550605
"Fc1ccc(OCCSCc2nnc(C3CCC3)o2)c(Cl)c1
",4.4418,0.6659723891179999,2.4359167637801638
"CC(C)[C@H](C[NH+](C)C)Nc1nc2c(N)cccc2o1
",0.991,0.7137743406739999,4.135020653497132
"Cc1ccc2c(c1)[C@H](NC(=O)N1CCN(C(=O)c3ccncc3)CC1)CO2
",1.99112,0.8866788652359999,2.7404237073135924
"Nc1ccc(C(=O)O[C@@H]2CCO[C@]3(CCSC3)C2)c(N)c1
",2.0625,0.644997152312,4.181994582501829
"CC(=O)Nc1ccc(N2C(=O)S/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1
",5.0093,0.725907941479,2.1131715002995595
"O=C1COc2cc([N+](=O)[O-])c(N[C@H]3C[C@@H]4CCCc5cccc3c54)cc2N1
",3.9025,0.614495238137,3.5452903026924645
"CC/C=C(/C)C(=O)NC[C@H](C)Oc1ccc(OC)cc1
",2.935,0.772495345629,2.6538001250520544
"Cc1cc(N[C@@H]2c3cccc(F)c3CC[C@@H]2C)n2ncnc2n1
",3.30732,0.774853636484,3.559805566222037
"CC(=O)Nc1cccc(NC(=O)COc2ccc(I)cc2)c1
",3.2671,0.731882125593,1.7583970544572285
"CO[C@H]1CCCN(c2ccc(Cl)c(C#N)n2)C1
",2.22188,0.810941890778,2.95207926814453
"CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC(C)CC3)cc2C[C@@H]1C
",3.1322,0.674881958053,3.1087982143425488
"CC[NH+](CCC(F)(F)F)Cc1ccc(-c2cccnc2)o1
",2.6988,0.884827265108,3.939524005562741
"CN(C(=O)[C@@H]1CSCN1C(=O)c1nccn2ccnc12)C1CC1
",0.8652,0.847319928101,3.4405869859050267
"COc1ccc(NC(=O)NCC2(O)CCCCCC2)cc1Cl
",3.5554,0.723138880139,2.115531793911323
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.93242,0.6722712396770001,2.8275265183240705
"CCn1c(CNC(=O)[C@H]2CCCO2)nnc1SC
",0.8151,0.814985349406,2.8976614833366128
"C[C@H](c1ccccc1)[NH+](C)CCn1c(=O)oc2cccnc21
",1.2654,0.780484805014,3.908583556029368
"CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc21
",3.8967,0.657080165544,2.4654150640742594
"O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1cccc2ccccc12)c1ccccc1
",3.8156,0.447036105468,2.976706996938125
"Cc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1
",4.20942,0.597737617264,2.0547215082696404
"O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccccc2)cc1
",3.7528,0.558871279487,1.995624313099721
"Cc1cc[nH+]c(N2CCO[C@H](c3cccc(O)c3)C2)c1
",2.09262,0.913276750064,3.8085766912444834
"COCCOCCNC(=O)C1[C@H]2CCCC[C@@H]12
",1.2018,0.689675818025,3.189767543145523
"CN(Cc1ccccc1Cl)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
",0.5581,0.815690669119,2.325480252166772
"Cc1ncccc1NC(=O)C(=O)N1CCN(c2ccc(Cl)cn2)CC1
",1.72572,0.8323900163160001,2.279451452861368
"O=[N+]([O-])c1cnccc1N[C@H]1CCCc2ccc(F)cc21
",3.6184,0.673519430026,2.801789768274604
"Cc1ccc(NC(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
",2.56362,0.7762507190090001,1.954946152406308
"CN[C@H](c1ccc(F)cc1F)C1([NH+](C)C)CCCCC1
",2.0727,0.868423545332,4.022278446730376
"CS(=O)(=O)c1cccc(C(=O)OCc2ccccc2Br)c1
",3.2096,0.76516708758,1.8422608618114804
"CCC[C@@]1(c2csc(C)c2)CCCCC[NH2+]1
",3.18932,0.820463498815,4.4478662619867535
"O=c1onc(-c2cccnc2)n1Cc1coc(-c2cccs2)n1
",2.6631,0.570636523979,2.662818958494196
"CCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)c(C)n(C)c1C
",-0.030760000000000006,0.692322074476,3.258016544858238
"Cc1ccc(C(=O)N2CCOCC2)cc1NCC(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.38382,0.8807584586730001,2.94373676796808
"CCC(=O)N1CCC[NH+]([C@H]2CCCc3ccc(Br)cc32)CC1
",2.3537,0.854940800906,4.2556648747106856
"COC[C@H]1CC[NH+](C[C@H]2CC[NH2+][C@@H]2C)C1
",-1.4906,0.621335765281,6.4425695827682805
"NC(=O)CCCOC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
",1.6705,0.372784400318,2.137816364338996
"CCCCn1ncc(C(=O)N[C@@H](CO)c2ccco2)c1C
",2.04802,0.821621741207,2.9064084905692606
"COC(=O)c1ccc(NC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1
",3.917,0.668440280824,1.9404648324990037
"COc1ccc(C[C@H]2CCCN2C(=O)N[C@@H](C)c2nncn2C)cc1
",2.3014,0.905566044275,3.0404674480203346
"C[C@H](O)CNC(=O)c1nc(C2CC2)n2ccccc12
",1.3223,0.879672967902,2.846736920104254
"O=C(CN1CCN(C(=O)c2ccncc2)CC1)Nc1ccccc1Cl
",2.1315,0.912291025522,1.8407262361766428
"c1ccc(COc2ccccc2C[NH+]2CCC(n3cccn3)CC2)cc1
",2.8821,0.736830341582,3.1969691344340747
"C[NH2+][C@@H](C)c1cc(F)ccc1Oc1ccccc1OC
",2.8808,0.90385792447,3.0785202399371703
"CCn1cc(CC(=O)Nc2ccc3c(c2)COC3)c2ccccc21
",3.8726,0.767208714389,2.2639033534405684
"CC(C)C[C@@H]1CC[NH+](Cc2nc([O-])c3cnn(-c4ccccc4)c3n2)C1
",1.34,0.761283865679,4.556178919075501
"C[C@H](C#N)CNC(=O)[C@@H](C)Sc1ccccn1
",1.83808,0.813987070497,3.093128417344378
"COc1cccc(/C=C/C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1OC
",3.4709,0.555897572798,3.6736445197399568
"COc1cccc([C@H]2[C@@H](C(=O)Nc3ccc4[nH]ccc4c3)CC(=O)N2C)c1OC
",3.3432,0.683542607483,3.1791508239285635
"CCCN(CC(=O)[O-])C(=O)C[C@@H]1CSCC[NH2+]1
",-1.9562,0.639080541751,4.830897639666626
"CCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
",3.5171,0.576121801712,1.9771713808264977
"CN(C(=O)c1cnn(C)c1)C1CCCCCC1
",2.2149,0.7391195043819999,2.210134851071325
"COC(=O)c1ccc(-c2nc(CN3CCN(Cc4cccc(F)c4)C(=O)C3)c(C)o2)cc1
",3.42012,0.5391105112569999,2.3366390035962747
"Cc1nc(-c2cccc(C(=O)NCC(C)(C)O)c2)cs1
",2.61922,0.906814225663,2.135494536650178
"CC[NH+](CC)CCOc1cccc(F)c1C#N
",1.00088,0.812523613723,3.5515421955885103
"C[C@H](CC1CCCCC1)c1nc(-c2ccc(C#N)cn2)no1
",4.07718,0.817937573814,3.024991572336885
"C[NH+](Cc1ccccc1F)CC1(CS)CCOCC1
",1.567,0.790336433662,4.069380219572081
"Cc1nc(C)c(CNC(=O)Cc2ccccc2Br)s1
",3.38134,0.909858528899,2.1793630218989737
"Nc1ncc(-c2ccccc2CO)cn1
",1.2181,0.77505869657,2.055251186782449
"CCN(Cc1noc(C2CC2)n1)C(=O)c1ccccc1F
",2.7484,0.844353454506,2.276568783404791
"COC[C@H]1CN(C(=O)N[C@@H](c2ccccc2)c2ccco2)CCO1
",2.4258,0.914331669329,3.0590580577776825
"[O-]c1ccc[nH+]c1C[NH+]1CC=C(c2ccccc2)CC1
",0.4465,0.879655708405,5.154030078827094
"Cc1nc(N(C)C)sc1CN(C)[C@@H](C)Cc1ccsc1
",3.64202,0.7905841182209999,3.2204728523247823
"CN(Cc1cnc(-c2ccsc2)s1)C1CCS(=O)CC1
",3.2145,0.8516029255099999,3.2068051853118615
"O=C(NCCCc1ccccc1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
",4.2481,0.559536633464,2.068946307152693
"Cc1nc(N2CCC[C@H](O)C2)c2c([nH+]1)CN(Cc1ccccc1)CC2
",1.7235200000000002,0.932334150193,3.548923116368919
"Cc1nc(CNC(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)c(C)s1
",2.34504,0.821071051491,2.9688155951890973
"C[C@H](N[C@@H](C)c1nc(-c2ccncc2)cs1)c1cc(F)c(F)c(F)c1
",5.0342,0.619362773947,3.2169784679862854
"C[C@H](CC(=O)Nc1ccc(F)cc1)[NH2+]CC1CCS(=O)(=O)CC1
",0.931,0.8183343339899999,3.5324837092778067
"COc1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccccc2F)cc1
",4.4378,0.650333790476,2.709344417372764
"C[C@H]1C[C@H]1CN(C)C(=O)c1ccc(C[NH3+])o1
",0.7495,0.832206799033,3.8968115364449663
"CCc1cnc(CCNC(=O)N2CCc3cc(F)ccc3[C@H]2C)s1
",3.716,0.8903340560590001,3.046787458619786
"O=C([O-])c1c(OCc2ccccn2)cnc2ccccc12
",1.5723,0.730877005002,2.450377794454868
"CN1CCN(C(=O)COCC(F)(F)F)[C@H](c2ccccc2)C1
",2.0806,0.856162792622,2.722996919909395
"Cc1ccc([C@@H](C)NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1F
",3.64752,0.835393364621,2.4342708052367588
"CCC[C@H](O)c1ccn(CCc2ccncc2)c1
",2.9593,0.839972638337,2.965990686260387
"Nc1cnc(-c2ccc3c(c2)OCCO3)cn1
",1.497,0.809666539768,2.2775364279944017
"O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccccc1Br
",4.5715,0.622859309975,2.6472093638187233
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+]C[C@](C)(O)CSC
",1.8786,0.7697848402899999,5.127985250051632
"C[C@H](CCc1ccc(F)c(F)c1)NC(=O)[C@H](O)c1ccccc1
",3.1357,0.847717721057,2.6896800198933657
"CCOC(=O)N[C@H]1CCCN(Cc2[nH+]cc(C)c(OC)c2C)C1
",1.83664,0.904217341552,3.7013678438931934
"Cc1csc([C@H](OC(=O)c2ccccc2)C(F)(F)F)n1
",3.91192,0.780038487284,2.8290647404366713
"O=c1[nH]oc(NS(=O)(=O)c2ccccc2)c1C1CCCCC1
",2.8164,0.8990625035519999,2.5508068736702736
"Cc1ccc(C)n1N[C@@H]1CCCc2c1cnn2C
",2.45954,0.8798627496170001,3.4321936100334467
"C[C@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CC1
",2.7647,0.7567153679080001,2.2797668505027207
"O=C(NCC1(c2ccccc2F)CC1)N1CC[C@](O)(C(F)(F)F)C1
",2.5660000000000003,0.8250264067120001,3.2449815553827506
"Cc1ccc(C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c(C)c1
",2.41438,0.849186976802,3.9734726408984766
"CCOC[C@@H]1CC[NH+](C2C[C@@H](C)C[C@@H](C)C2)C1
",1.7524,0.796207328574,5.294903890064064
"C[NH+](CCN1CCc2ccccc21)Cc1ccccc1
",1.764,0.87368859948,3.3593362065976287
"CC[C@H]1C[NH+](Cc2cc(=O)n(C)c(=O)n2C)CCN1C[C@@H](C)O
",-2.0561,0.693828486187,4.786979661710814
"CC(C)Oc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1F
",3.7734,0.6518220149880001,1.90903427846834
"CC(=O)c1ccc(O)c(C[NH+](C)[C@@H](C)Cc2cccs2)c1
",2.3022,0.805528984937,3.936127161449845
"Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)s1
",4.60602,0.557527871331,2.1003694664559407
"CC(=O)Nc1ccc(SCC(=O)C2=c3ccccc3=[NH+][C@@H]2C)cc1
",0.2594,0.786919665501,3.5440924359953487
"OC1=Nc2c(ncn2-c2cccc(Cl)c2)[C@H](c2ccsc2)C1
",4.7108,0.707014076251,3.5249696973368847
"CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
",0.4942,0.6026751022060001,3.2449542523719845
"O=S(=O)(c1ccccc1Br)N1CCN(Cc2csc3ccccc23)CC1
",4.1703,0.574797997545,2.1656350279251986
"CCCCc1ccc(NC(=O)[C@H](NC(C)=O)C(C)C)cc1
",3.1284,0.799545819702,2.1596867723231874
"O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
",2.6919,0.844861289865,1.9667353976204984
"CCOCCN(C)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
",3.0158,0.736559294519,2.3197913127398606
"CN(Cc1ccc(O)cc1)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
",3.2934,0.924621108899,2.7635210250119973
"O=C(NCc1cccnc1)NC[C@H]1CCC[C@H](O)C1
",1.4319,0.776933608154,2.8473259255839096
"COCCOc1cccc(/C=C2/N=C(c3cc(C)oc3C)OC2=O)c1
",3.26614,0.4505204444100001,2.5171938147248536
"COc1ccc(OC)c(CCC(=O)N2CCC[C@H]2CN2CCOCC2)c1
",1.9596,0.7462876249979999,2.622880252690712
"CC(C)Cn1ccc2nc3ccn(Cc4ccccc4)c(=O)c3cc2c1=O
",3.4157,0.514119176581,2.266074013786074
"COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccccc2)c(OC)c1
",2.8383,0.586176229493,1.9937513018978024
"C/[NH+]=C(/NCCCc1nnc2n1CCCCC2)NC1CCC(C)(C)CC1
",1.1515,0.423379933266,3.3591901048482766
"Cc1nn(C)c(C)c1CC(=O)OC[C@@H]1COc2ccccc2O1
",1.96264,0.811460629496,2.8009245006979255
"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCC(=O)Nc4ccc(OC)cc4)N3N2)cc1
",3.4352,0.6747488763680001,3.6550053890482914
"C[C@@H](C(=O)NCC1([NH+]2CCCCC2)CCCCC1)[NH+]1CCC(C(N)=O)CC1
",-0.957,0.502739766313,5.152450611178958
"O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(-n2cccn2)cc1
",2.9291,0.753939983989,2.0441695840386043
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)Cc1ccc(-n2cnnn2)cc1
",2.3685400000000003,0.556918638393,2.348229910959972
"CC(C)COc1ccccc1CNC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
",3.0223,0.7413071355099999,2.519105290138235
"CCC1CCC([NH2+][C@@H](CC)C(=O)Nc2cc(C)on2)CC1
",2.23232,0.8469796622429999,3.9417745922641747
"CNC(=O)c1ccc(/C=C/c2nc3ccccc3o2)cc1
",3.3578,0.783868841461,2.0549452597764315
"CN[C@@H]1C(=O)Nc2cc(SC3COC3)ccc21
",1.3901,0.859925432095,3.4526292681445296
"NC(=O)[C@H]1CCCC[C@H]1NC(=O)Cc1cccc(OCc2cccnc2)c1
",2.3634,0.786029421402,2.8887447405622884
"COC[C@H]1CCCN(C(=O)N[C@H](C)C(=O)N2CCCC[C@H]2C)C1
",1.8439,0.86352087676,3.23142980904332
"Cc1ccc(CCC(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)o1
",3.29452,0.8325102393880001,3.0039522188931933
"CC[C@@H](O)CCNC(=O)c1cncc(C(=O)OC)c1
",0.759,0.7544278515530001,2.6122259789409177
"CC(C)(C[NH3+])CCc1ccc(Cl)c2ccccc12
",3.6939,0.846381066135,2.718474502914992
"C=Cn1ncc(C[NH+]2CCC(c3cc4c(C)cccc4cn3)CC2)c1C
",3.11114,0.776883823124,3.977097797155969
"COc1ccc(Cn2c([C@H](C)NC(=O)c3ccncc3)nc3ccccc32)cc1
",3.9792,0.525266399168,2.456827333099925
"CCc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3onc(C)c32)cc1
",5.209219999999998,0.6076743109030001,3.530492192224808
"Cc1cc2nc([C@@H](C)O)n(CCOc3ccccc3C)c2cc1C
",4.09386,0.739877609466,2.6040116498806736
"Cn1ccc(Nc2nc(C(F)(F)F)ccc2C#N)n1
",2.44918,0.906748046182,2.6705193577257003
"Cc1ccccc1CCn1c(CCl)nc2c(C)nn(C)c21
",3.3681400000000004,0.6795390430410001,2.6252689137828855
"O=C(c1ccc(C[S@](=O)CCc2ccccc2)cc1)N1CCCC1
",3.414,0.790938370687,2.482083127656629
"C[C@@H]1O[C@@H](c2ccccc2F)N=C1CS[C@H]1[NH+]=c2cccnc2=[NH+]1
",-1.79,0.7312991284460001,5.348242901872693
"C[C@H]1N=C(c2ccc(I)cc2)[C@H]2[C@@H](c3ccc(F)cc3)N12
",4.0045,0.53757276959,3.5719682238093484
"O=C(CC[C@H]1CCCO1)Nc1cccnc1
",1.9793,0.8481870804620001,2.4025412353020617
"CN(CCc1ccccn1)C(=O)C[C@@H](O)c1ccc(Cl)cc1
",2.8596,0.8841142438869999,2.5791939219026414
"C[C@H](CSc1nsc(Cl)n1)c1ccccc1
",4.0873,0.7537769925300001,3.0670585696790624
"C[C@H]1OCC[C@H]1C(=O)Oc1ccc2nccnc2c1
",1.9602,0.611751173907,3.2641001913181755
"C[S@](=O)c1ccc(CNC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1
",1.4942,0.900297570336,3.610496395581782
"CC1=NN(c2nnn[n-]2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(Cl)c2)o1
",2.85672,0.655016892041,3.4521430029771736
"CO[C@H]1CCCC[C@H]1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",3.0692,0.8404723887000001,3.5891285318615136
"COc1cccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)c1
",3.90324,0.741285371514,2.039491478450394
"CC1(C)CCC(CN2CCO[C@H](c3nccs3)C2)CC1
",3.7328,0.824756979898,3.2539737734726
"CCCCCCn1cnc2ccc(Cl)cc2c1=O
",3.6302,0.753158516886,1.9070986839104676
"CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@H](C)C3)cc1
",3.7946,0.64128552584,2.712305950439042
"C[C@@H](c1ccccc1)N(C)C(=O)NCC(=O)N1CCCCC1
",2.4015,0.928641117487,2.437974318924976
"COc1ccc(Oc2cc(CNC(=O)c3cc[n+]([O-])cc3)ccn2)cc1
",2.4459,0.544171875625,2.297884258694429
"Cc1cc(C)c2c(c1)[C@@H](NC(=O)c1cccnc1[S-])CCO2
",2.85784,0.859891104711,3.3804730782301835
"CCOC(=O)[C@H](F)[C@@](C)(O)c1nccs1
",1.2518,0.804435475547,3.7487329330311416
"O=C1O[C@@H]([C@@H]2OC(=O)C([O-])=C2C(=O)c2ccccc2Cl)C(=C([O-])c2ccccc2Cl)C1=O
",0.982,0.214156522952,4.103982605574212
"O=C(Cc1ccc(F)c(F)c1)NC[C@H]1C[C@]12CCc1ccccc12
",3.5276,0.8932029132870001,3.561988715892455
"CCN(C(=O)c1ccc(C)cc1F)[C@@H]1COC[C@@H]1C(=O)[O-]
",0.36112,0.8217354661990001,3.558286815226195
"CCS(=O)(=O)C[C@@H](C)N(C)Cc1c(Cl)nc2ccccn12
",2.2427,0.8172432714419999,3.2608543836592205
"C[C@@H]1Nc2ccccc2[C@@H]1/C=C1\SC(=S)NC1=O
",2.616,0.60911875573,3.8643959868254742
"Cc1cccc2c(=O)n(CC(=O)[C@H](C#N)c3ccc(F)cn3)cnc12
",2.1155,0.730737190256,3.09872661478831
"CCOC(=O)Nc1cccc(Oc2nc3ccccc3o2)c1
",4.1885,0.750734260097,2.124947876417526
"CCc1nc(CCNC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)cs1
",3.8176,0.7482330376180001,3.297110170530316
"CNC(=O)Cc1ccc(NC(=O)N[C@@H](c2cccs2)C(C)(C)C)cc1
",3.9455,0.7307607204340001,2.7008058121127245
"O=S(=O)(Cc1ccccc1Cl)NCC1(O)CCSCC1
",2.0175,0.867858996296,2.7019622239628656
"O=C(CCCn1c(=O)oc2ccccc21)OCc1ccc(F)cc1Cl
",3.9106,0.602186745359,2.1598323846056786
"Cc1nccc([C@H]2CCC[NH+](C3CCCC3)C2)n1
",1.48992,0.865080559527,4.6546579180130445
"C[NH+](Cc1cccs1)C[C@H](O)COc1c(Cl)cccc1Cl
",2.5095,0.8060627723970001,3.9889027762500064
"CCN(C(=O)Nc1c(F)cc(C)cc1I)C1CC1
",3.75492,0.792661317015,2.5296260029149917
"CCn1c(C)cc([O-])c([C@H](c2ccc(Cl)cc2)N2CCN(c3cccc[nH+]3)CC2)c1=O
",2.62932,0.611876278349,3.9684078234728055
"FC(F)(F)c1ccc2c(N3CCN(c4ncnc5nc[nH]c45)CC3)nccc2n1
",2.6415,0.551644665479,2.717611075367378
"CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1
",3.3849,0.857737342762,1.9415002125342724
"Cc1ccc([C@H]2CSCCN2C(=O)/C=C/c2cccnc2)o1
",3.31292,0.801067524645,3.184302389644577
"Cc1ccc([C@@H](C)[NH2+][C@H]2CCc3ccccc32)cc1F
",3.44602,0.8609824677069999,3.7071606096186622
"Cc1ccccc1[C@@H](n1cc[n+]([C@H](c2ccccc2C)C(C)(C)C)c1)C(C)(C)C
",6.66344,0.444375306478,3.859282471873085
"Cc1cc(N2CCCN(C(=O)Oc3ccccc3)CC2)ccc1[N+](=O)[O-]
",3.61432,0.6050019245180001,2.0498045414387125
"Cc1ncc([C@H](C)NCCc2nncn2C2CC2)s1
",2.27122,0.881561131392,3.321277655469517
"COc1cc(C(=O)Nc2c(C)cc(C)cc2C)sc1S(N)(=O)=O
",2.58166,0.8792264072820001,2.474628297563997
"Cc1ccccc1OCCNC(=O)Cc1coc2c(C)c(C)ccc12
",4.09576,0.663395041945,2.133150261095386
"Cc1cn2c(=O)c(C(=O)N[C@H]3CCC[C@@H]4OCC[C@H]34)cnc2s1
",1.7518200000000002,0.915489685567,3.8017305301971667
"COc1cc([C@H](C)[NH2+][C@H]2CCC[C@@H]2C)ccc1F
",2.6473,0.872483223132,4.148674183215247
"CC[C@@H]1CN(C(=O)[C@H](C[NH3+])CC(C)C)CCO1
",0.528,0.780594515355,3.8140321318537342
"CC[C@@H](C#N)N(CCC(C)C)C1CCCC1
",3.57928,0.669698592307,3.28848196584811
"COc1cccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)c1OC
",2.7562,0.8115459331559999,1.9750224653345256
"N#Cc1ccccc1COc1ccc(C(=O)N2CCC(O)CC2)cc1
",2.73418,0.926831014495,1.9877820054074125
"Cc1ccc(-c2nc(N3CCOCC3)ncc2-c2cc(C)no2)cn1
",2.64704,0.7242746129809999,2.5771964416560955
"C[C@@H]1CCCN1C(=O)CC[NH+]1CCC(COc2ccccc2)CC1
",1.7613,0.8682044767980001,3.712050819964322
"CC[NH2+]C[C@@H](c1ccc(Cl)cc1Cl)[C@@H](C)CC
",3.7064,0.792015490966,3.992861228843701
"O=C(NCCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
",3.6489,0.612641929021,3.6706586276290785
"Cc1ncc([C@H](C)[NH2+][C@H](C)c2cccc(F)c2F)c(C)n1
",2.7572400000000004,0.93609997997,3.993588029801094
"COc1cc(C[NH2+]C2CC2)cc(Cl)c1OC[C@@H]1CCCO1
",2.1322,0.841757786108,3.6371651528899904
"C[C@@H](OC(=O)c1cc(C#N)cs1)c1ccc(Cl)s1
",4.252680000000002,0.763484005236,3.2716421892189658
"O=Cc1ccccc1OCC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",3.7696,0.753353472166,2.3023237542162622
"CN(C)C1([C@@H]([NH3+])[C@@H]2CCO[C@]3(CCOC3)C2)CCCCC1
",1.4471,0.8662061856669999,5.0963305254979385
"CCC(CC)[C@@H](O)CNc1cc(Br)cc(F)c1C(N)=O
",2.8961,0.7041601854699999,3.1198867908390997
"CCc1cc(=O)[nH]c(SCC2[NH+]=c3ccccc3=[NH+]2)n1
",-3.1353,0.425709036424,4.330917121651384
"Cc1cc([C@H](C)NC(=O)Nc2ccn(CC(=O)N3CC[NH+](C)CC3)n2)c(C)o1
",0.33254,0.7023531649920001,3.9452325090731466
"C=C[C@H]([NH2+]CC)c1ccc(F)cn1
",1.0311,0.700202492739,4.375638974774338
"CN(CC(=O)N(CCC(F)(F)F)C1CCC1)c1ncnc2[nH]cnc12
",2.1226,0.861100873817,3.0725696308254724
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCc2c(sc(N)c2C#N)C1
",3.20758,0.896125313747,2.9459000540138565
"Cc1ccc([C@@H]2[C@@H](C(=O)N3CCCCC3)CCC(=O)N2C)cc1
",2.91702,0.8346973722959999,2.8786681374969163
"C/[NH+]=C(\NCc1cccc(-n2ccnc2)c1)NC[C@H](C)C#N
",-0.22242,0.543926621001,3.739668186347874
"O=C(CN1CCN(c2ncnc3[nH]cnc23)CC1)N1CCc2ccccc21
",1.0642,0.759672107396,2.5448278849149446
"O=CNc1ccc(CCOC=O)cc1
",0.9704,0.548472558593,2.3510390472306
"CC[C@H]1CN(C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CCO1
",-0.0143,0.760158728847,4.494539069833119
"C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCC[C@H](O)C2)o1
",2.3995,0.862072851148,3.4424040800872984
"COCc1ccc(CNC(=O)N[C@H](C)[C@H](C)c2ccccc2)cc1
",3.8244,0.787200066126,2.6809681159548
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C1
",1.4993,0.695259835108,3.8928105983821113
"O=C(Nc1nncs1)[C@H]1COc2ccccc2O1
",1.3166,0.894024521778,2.7810581195527835
"CCOC(=O)NC(=O)COc1csc(C(=O)[O-])c1
",-0.2369,0.819656635494,2.847652788629277
"O=c1cc(CO)oc([C@@H](Nc2cccc[nH+]2)c2cccs2)c1O
",1.9148,0.667462400131,4.252769417319765
"CCOc1cc(NCc2cn[nH]c2N)ccc1[N+](=O)[O-]
",1.9109,0.5510658459610001,2.482221289896932
"CCC1(CC)CC[NH+]([C@@H]2CC[C@H]([NH3+])C2)CC1
",0.6345,0.720625246819,5.7925686741909415
"Cc1c(F)cccc1NC(=O)C(=O)NCc1ccc([N+](=O)[O-])cc1
",2.2972200000000003,0.5105563507850001,1.9634992375564515
"O=C(Nc1nnc(-c2ccccc2Cl)o1)C1=COCCO1
",2.2167,0.937829642858,2.560016634303544
"N#CCCN(C(=O)C(=O)NCC#N)c1ccccc1
",0.57306,0.64081312982,2.506241976906228
"CC[C@@H]([NH2+]CCC(=O)NC1CC1)c1ccccc1O
",1.0754,0.698057279462,3.628328792382918
"CC[C@@H]1CS(=O)(=O)[C@H]2Cc3ccc(OC)cc3[C@@H]2N1
",1.4576,0.9003359301839999,3.967514882170201
"CCC(=O)Nc1nc2c(OC)cc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2s1
",4.968,0.435816030003,2.379843238486119
"CC(C)[C@H](O)CNC(=O)CNC(=O)C(C)(C)C
",0.2818,0.665164277819,2.7537968441731517
"CC(=O)NCC[C@H]1CCCCN1C(=O)c1ccccc1-c1cccc(C)c1
",4.182919999999998,0.8311243327779999,2.513938323466672
"O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)NCc1ccc(F)cc1
",2.0979,0.7713268846410001,2.0248733380184625
"C[C@H]1Cc2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2N1C(=O)c1ccccc1
",4.4099,0.611315910651,2.6299275108973674
"CCn1nc(C(=O)Nc2ccc(Br)c(C)n2)ccc1=O
",1.98142,0.93408602112,2.3571689422445843
"Cc1nc(N2CC[C@@](O)(C(F)(F)F)C2)nc(C)c1CC(C)C
",2.79544,0.925407961117,3.373232263649882
"Cc1ccc(C)c(NC(=O)/C=C/C(=O)[O-])c1
",0.54804,0.767663391117,2.4521098349189927
"O=C(NCc1ccccn1)C1CC[NH+](C[C@H]2CC=CCC2)CC1
",1.349,0.814886828196,3.977112979639799
"CCC[NH2+]Cc1cncc(N2CCOCC2(C)C)n1
",0.5652,0.805942727034,3.8950797127552863
"CN(C)c1ncccc1C[NH2+]Cc1cccc(Oc2ccccc2)c1
",3.2035,0.7105181802189999,2.822508559675061
"COc1ccccc1CC(=O)N1CCC([NH2+][C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.9807,0.893287040337,4.689634542084524
"Cc1cc(O)cc(C(=O)NCc2ncn(C)n2)c1
",0.75912,0.851512457987,2.540235733684222
"Cc1noc(C)c1CC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
",2.5434400000000004,0.854690086946,2.469456030706379
"COc1ccc([C@@H](C)N[C@@H](C)C(=O)N2CCNC2=O)cc1F
",1.4252,0.871820690404,3.0385404791062895
"O=C1N(CCCOc2ccc3ccccc3c2)c2ccc(Br)cc2C12OCCO2
",4.6176,0.5050838143,2.8842449155175083
"COc1cccc(S(=O)(=O)NCC2CCN(c3ncccn3)CC2)c1
",1.6801,0.848455022748,2.1654377746381797
"CCOc1ccccc1/C=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",3.09,0.427899324189,2.9098833206375487
"N#CN1C[C@H](C(=O)N2CCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
",2.90138,0.801061987787,3.810201226767808
"Cc1nc(CSc2ccccc2C(=O)N2CC=C(c3ccccc3)CC2)no1
",4.5998199999999985,0.568759012019,2.431590659109192
"O=C(Cc1cc2ccccc2[nH]c1=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",4.0196,0.621558403259,2.757868012031725
"O=C1/C(=C(Cc2ccccc2)\C([O-])=N\c2nnc(CCl)s2)SC(=S)N1c1ccccc1
",4.2289,0.163917457346,3.194070168598076
"Cc1nc2cc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)ccc2n1C
",3.74562,0.725690427536,2.5799833356175075
"C[C@H]1CCC[C@@H](N2CCC([NH2+]C[C@H](O)c3ccc(Cl)c(F)c3)CC2)C1
",3.119,0.82581623867,4.201349469022944
"CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CC(C)C)s2)CC1=O
",3.6056,0.819228166648,2.8443886193925043
"O=C(NCc1ccc(F)cc1)c1c[nH]c2nc(-c3ccccc3)ccc12
",4.299,0.555431955697,2.0202849550507054
"COc1ccc(NC(=O)CSc2ccc3c(c2)CCC3)cc1S(N)(=O)=O
",2.5621,0.7348221222519999,2.163751723394114
"[NH3+]CC1(c2ccncc2)CCCCC1
",1.5254,0.763425445635,3.081340247981069
"CC(C)(C)OC(=O)NC[C@@H]1CCCC[NH+]1Cc1cnc2ncccn12
",1.1914,0.8830039918889999,4.4888433960160015
"C[NH+](C[C@H](O)COc1ccc(N)cc1)C1CCCCC1
",0.8559,0.687448781533,3.9516861156915373
"CCOC(=O)CSc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N
",2.29336,0.468839627299,2.5476333356175065
"CC1=Nc2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)[C@@H]12
",4.6895,0.719854505631,3.611361921413982
"CC[C@@H](C(=O)Nc1ccccc1Cl)n1nc(-c2ccccc2)cc(NC(C)=O)c1=O
",4.1119,0.598740679262,2.679671059701505
"CS(=O)(=O)N1CCCN(Cn2cc([N+](=O)[O-])cn2)CC1
",-0.2839,0.579020108661,2.505003068118709
"C[C@H]1CN2C[C@H](O)C[C@@H]2C[NH+]1Cc1ccc(-c2ccccc2Cl)o1
",1.8222,0.89570591653,4.5260220407629665
"CC(=O)c1cc(F)c(C)cc1O[C@@H]1C[C@@H](C)CC(C)(C)C1
",4.93032,0.706746910905,3.2074670060879646
"Cn1c(Cn2cncn2)nnc1C1CC[NH+](CCCc2ccccc2)CC1
",0.85,0.6838563042389999,3.5261930772226373
"COc1cc(C(=O)N[C@H](C(=O)[O-])C2=C(C)N=N[C@H]2C)ccc1C
",0.98022,0.886612030728,3.799429500352423
"Cc1nc(C[C@@H]2CCCN(C(=O)c3cccc(-c4ccoc4)c3)C2)no1
",3.73292,0.6954679168860001,2.9522546251603483
"COc1cccc(CN(c2ccc(C)c(F)c2)S(=O)(=O)c2ccc3nncn3c2)c1
",3.58092,0.459441930137,2.5277257974440737
"Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCCCC1
",2.33412,0.680075155202,2.2878715083967247
"C[C@H]1CCCN(C(=O)[C@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)C1
",2.1372,0.847787237322,3.2126668138123438
"CCOc1c(Cl)cc(C(=O)Nc2ccncc2)cc1OC
",3.3946,0.901319213687,1.8843682618924051
"Cc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1
",1.94052,0.8213757047589999,1.8275234769793176
"CCCn1nccc1C(=O)N[C@@H](CC)c1ccc(C)cc1
",3.48262,0.86343748869,2.5603954527596127
"COCC1CCN([C@H](C[NH3+])c2ccc(Br)c(C)c2)CC1
",2.39892,0.892963880592,3.2724034816954126
"CCOC(=O)CN(CC(F)(F)F)C(=O)c1cccc(Br)c1
",3.0167,0.743093604253,2.19869829076184
"COc1ccccc1N(C)C[C@H]1Cc2[nH+]c[nH]c2CN1
",0.9881,0.8856323923630001,4.167674303976579
"CCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)cc1
",3.4292,0.735889778645,2.052830500390689
"Cc1cc(NC[C@H](CC(C)C)[NH+](C)C)ncc1[N+](=O)[O-]
",1.26932,0.5897371304,4.018112915657676
"Cc1nn(-c2ccccc2)c(C[NH+](C)[C@@H](C)C2CC2)c1C#N
",1.8656,0.920946308257,3.987388347958748
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1[C@]1(C[NH3+])CCN(C2CC2)C1
",-1.0233,0.73473526352,5.697708241820504
"O=C(c1ccco1)N1CCN(c2ccc(-c3noc(C4CCC4)n3)cc2)CC1
",3.5595,0.6743308933409999,2.240170959296808
"CCC(O)(CC)CNC(=O)C(=O)Nc1cc(C)on1
",0.58882,0.691314142396,2.6237294865109444
"C[C@@H](Cl)[C@H](C)c1ccc(F)c(Cl)c1
",4.2099,0.629853061818,2.9425877316568645
"COc1ccc(Cl)c(NC(=O)N2C[C@H](C)CC[C@@H]2C)c1
",4.0009,0.864339321791,2.7594769732550257
"CC(C)C[NH+](C)CC(=O)Nc1ccccc1N
",0.378,0.661516963879,3.6813770106194466
"CCc1cnc(CN(C)C(=O)c2csc(-c3cnccn3)n2)s1
",2.8912,0.705104543896,2.769754458288519
"C[C@H]1c2cc3c(cc2C2(CCCC2)C[NH+]1Cc1nnc(-c2ccco2)o1)OCCO3
",3.0723,0.70940506034,4.731456144332483
"c1ccc(N2CC[NH+](C[C@H]3CCCN(Cc4cccc5[nH]ccc45)C3)CC2)nc1
",2.18,0.703743089821,3.722844385013529
"Cc1c(C(=O)NC[C@H](C)c2nc(-c3ccccc3)no2)cnn1C
",2.31202,0.7789338433830001,2.733956010655984
"Cc1cccc2c(CCNC(=O)NC[C@@H](O)c3cnn(C)c3)c[nH]c12
",1.78512,0.55431361128,2.9629313385152862
"COCCn1cnn(C[NH+](C2CC2)[C@H]2CCc3ccccc32)c1=S
",1.75279,0.782823444176,4.400462233601859
"CC(=O)Nc1ccc(SCC(=O)c2c(C)c(C)cc(C)c2C)cc1
",4.8536800000000015,0.597056642776,2.152944993339132
"Cc1c(Cl)cc(C(=O)N2CCC(c3nncn3C)CC2)cc1Cl
",3.45012,0.8134023480789999,2.45400203258922
"C[C@H](O)CNC(=O)c1cccc(OCc2nccn2C(F)F)c1
",1.9678,0.820327121517,2.7991481323547305
"CN(C)c1ccc(C(=O)/C=C/c2c(Cl)nc3sccn23)cc1
",4.0113,0.516173241074,2.5252863844820417
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(OCC(=O)C2CC2)cc1
",2.7032,0.8246935448080001,2.0555064125405837
"Cc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)cc1C
",3.74484,0.776559075064,1.9231561043347811
"Cc1nc(C)c(/C=C/C[NH2+]C2CC2)s1
",1.49894,0.8075653235250001,4.335362242496872
"COC[C@H](O)C[NH+](C)Cc1cccc2[nH]ccc12
",0.1899,0.701573382098,4.1548747198571485
"O=S(=O)(Cc1cccc(F)c1)Cc1cccc2ccccc12
",4.0939,0.699363838378,1.919437642901045
"Cc1ccc(Cl)cc1NC(=S)N1CCC[C@@H](CO)C1
",3.04952,0.8133957351890001,2.5383726240229745
"C/[NH+]=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(Cl)nc1
",0.3826,0.418452786844,2.8520910163964235
"C[C@H]1C[C@@H]2C(=CC1=O)CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12
",3.7351,0.715967238354,4.331223237362344
"Cc1ccc2[nH]c(=S)n([C@@H](C)Cc3ccco3)c2c1
",4.40401,0.686172589781,2.988459706751568
"Cc1ccc(-c2ccc(O)c(Cl)c2)cc1
",4.02102,0.7392286823309999,1.537896855067654
"CC(C)n1cc(NC(=O)CCc2cccc([N+](=O)[O-])c2)cn1
",2.9435,0.649817882994,2.183606837640728
"O=C(NCc1ccccc1)Nc1cccc(C(F)(F)F)c1
",4.0271,0.8497651427290001,1.623983124995403
"CCn1cc(C[C@H]([NH3+])CSc2ccccc2Cl)cn1
",2.5017,0.8316409710089999,3.4585212452131064
"Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)CCS(C)(=O)=O
",2.04062,0.8231720096330001,1.9886635732207871
"Fc1ccc(NC(=S)NNc2nc3ccccc3[nH]2)cc1
",3.0155,0.437572440848,2.12756493190758
"Cc1ccccc1OCC(=O)Nc1ccc(CCC(=O)N(C)C)cc1
",3.03332,0.833377427387,1.7855059614513689
"COC(=O)c1ccc(NC(=O)NCCc2cn3ccccc3n2)cc1
",2.4851,0.6994381478389999,2.095857005407412
"Cc1ccc(S(=O)(=O)CCC(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)cc1
",2.98392,0.602569187924,2.189082896057068
"CC[NH2+]C1CC(c2ccc(OC(C)C)cc2)C1
",2.3031,0.832258660954,3.080095387077872
"Cc1[nH+]ccn1CCNC(=O)[C@@H]1CC[NH2+]C1
",-1.6898799999999998,0.668032042511,5.265210743592107
"CC[C@@H](C(=O)N1CCC(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1)c1ccccc1
",3.0916,0.425541639458,2.6758254553059007
"C=CCNC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
",2.6748,0.667301605729,2.5948392248277727
"O=C1c2ccccc2N[C@H](c2ccccc2OC(F)F)N1C1CC1
",4.0169,0.8877327806919999,2.8053940197057567
"COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3N3CCCN23)cc1
",2.9933,0.677763777959,3.3865006095783032
"CO[C@H](CNC(=O)NC[C@@H](O)c1ccc(F)cc1)c1cccc(Cl)c1
",3.1994,0.693873199168,2.909142863590681
"COc1ccc2sc(Cl)nc2c1
",2.9583,0.698047989254,2.1235211994168868
"C[C@@H](CNC(=O)Cc1ccc[nH]1)CC1(C)OCCO1
",1.4626,0.827298664186,3.512980219572081
"Cc1nn(C)c(Oc2cccc(F)c2)c1NCc1ccncc1
",3.66702,0.7598237974490001,2.3396698429039056
"C[C@@H](Cc1ccc(Br)cc1)NC(=O)/C=C/c1cnccn1
",2.9997,0.838378464368,2.7681136144284513
"C[C@H](CNC(=O)CCC(=O)c1ccc(F)c(F)c1)c1ccsc1
",3.9091,0.753002588234,2.6963901996624227
"CC1(C)CNC(=O)[C@@H]2N[C@@H](C3=CC=C[C@H]4N=CC=C34)N=C2C1
",1.147,0.77172682478,5.158586641882618
"C[C@H](Sc1nnc2[nH]c3ccccc3n12)c1nc(N)nc(N(C)C)n1
",1.8971,0.53683548862,3.4004990524914493
"CC(C)(C)CC(=O)NC1CCCCCCC1
",3.6517,0.7430882317209999,1.9095334403832973
"CC[NH+](CC)CCCn1c([C@@H](C)Cl)nc2cnccc21
",2.0459,0.7972925500820001,4.110508701475632
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C[C@@H](O)c3ccccc3)C2)nc1
",2.69082,0.847527885175,2.8801390078334776
"CC[C@@H](C)NC(=O)Cc1csc(-c2cccs2)n1
",3.3288,0.895998807777,2.6281393113909104
"COc1c(F)ccc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1F
",3.23982,0.825884307422,2.07753570653426
"CN1C(=O)c2ccc(N[C@@H]3CSCC(C)(C)C3)cc2C1=O
",2.8560000000000003,0.847361425029,3.2484389990438345
"C[C@H](NCCn1cc([N+](=O)[O-])cn1)c1ccnc(Cl)c1
",2.1905,0.5028898464399999,2.9986130970800264
"COCCCN(C(=O)C=C(C)C)[C@H]1CCS(=O)(=O)C1
",1.0048,0.54810054741,3.0970081230411615
"Cc1ccc(CCN(Cc2cnc3cnccn23)CC(F)(F)F)cc1
",3.64472,0.663914050291,2.6235868808136957
"COc1ccc(OC)c([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)N2CCN(C)CC2)c1
",2.0013,0.79189460033,3.1727289703183112
"CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1cn(C)nc1C(C)(C)C
",2.7065,0.90293685021,2.5236468807680095
"[O-]c1cc(C[NH+](Cc2ccc(Cl)cc2)C2CC2)nc2ccnn12
",1.2038,0.7748601463249999,4.337809976760323
"COc1ccccc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@H]21
",1.4756,0.7723863361759999,3.6755720138387615
"C[C@H]1CCCCN1C(=O)NCc1ncnn1C
",0.8991,0.8434607686810001,2.8307148450676074
"Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
",3.51902,0.606586374504,1.8658690383744432
"Clc1cccc(-c2ccc(C[NH2+]Cc3cccs3)o2)c1
",3.9251,0.7348706956919999,3.060529876225857
"CC[C@H]([NH3+])[C@H](Sc1cc2ccccc2[nH]1)c1cnn(C)c1
",2.7553,0.707979102872,4.111681511582471
"CCC/C=C/[C@@H]1OC[C@@H](C)O1
",2.1041,0.5848225642880001,4.027723562435123
"COC(=O)C1(NC(=O)c2cnccn2)CCCC1
",0.6922,0.811056085442,2.4248796793855814
"C[C@@H]1CCCC[C@@]1(O)C1(C#N)CCCCCC1
",3.79178,0.681440893349,3.78104793452932
"COCCOCCNC(=O)Nc1cccc(C)c1C
",2.08794,0.7459991796719999,1.8900097562966491
"CC(C)Oc1ccc(S(=O)(=O)[N-]c2ncnn2C)cc1
",1.9964,0.845699888047,3.2489871240627672
"c1cc(C[NH2+][C@H]2CCOC3(CCOCC3)C2)cc(N2CCCC2)c1
",2.0784,0.921875572269,4.2468639458287365
"CSC[C@@H](CCO)Nc1ccc2nnc(-c3ccccc3)n2n1
",2.3172,0.693733209162,3.0030559322973267
"CCCc1cc(NC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)n(C)n1
",3.1563,0.6900130312010001,2.950653729113656
"O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1csc2ncccc2c1=O
",2.3101,0.7155068548800001,2.3084440424003443
"COCCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1
",2.4872,0.5328743768990001,3.1185153464436937
"c1ccc(N[C@@H]2CCC[NH2+]C2)[nH+]c1
",-0.3616,0.662666594002,5.743520335721084
"Cn1cc(S(=O)(=O)NC(C2CC2)C2CC2)c(=O)n(C)c1=O
",-0.4491,0.827658398916,2.6960920120405607
"CCC(=O)c1ccc(OC(=O)C2CCOCC2)cc1
",2.6113,0.47387070333,2.0332848409604143
"CSc1ccccc1NC(=O)CN(C)C(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
",3.4151,0.676432474455,3.030957308503877
"Cc1cc(F)ccc1CCN1C[C@H](C)C(=O)NC1=O
",1.86452,0.911468025556,2.920236333970504
"C[C@@](O)(CNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1)c1ccsc1
",1.0181,0.767054914626,3.5363759898250797
"O=C(c1cccnc1)N1CCC[C@@H]1c1cc2cccnc2[nH]1
",2.9352,0.782527014935,2.84846832159724
"O=[N+]([O-])c1cccc(/C=N/NC2N=NN=N2)c1
",1.6349,0.487405110382,3.35387443113412
"Cn1cc(C(=O)N[C@@H](c2ccccc2)c2cccs2)c2ccccc21
",4.7592,0.5428094713430001,2.4730390278546945
"CCc1nn(C)cc1NC(=O)c1cc(C)cc(Br)c1O
",3.01132,0.8944738388850001,2.547246564622208
"CCCN(C[C@H]1CCCCO1)C(=O)c1cc(F)ccc1F
",3.3861,0.817237306759,2.579571202433666
"C[NH2+][C@@H](C)c1ccc(N2CCC(C)(C)C2)c(Cl)c1
",2.8305,0.88668232964,3.7106968328610392
"C[C@H]([NH2+]C1C[C@@H](C)O[C@H](C)C1)c1ccc(F)cc1N(C)C
",2.4721,0.923689499505,4.427271624619065
"Cc1ccccc1OCCCC(=O)NCc1ccccc1
",3.47042,0.772981371451,1.537882208074036
"O=C(C(c1ccccc1)c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2cccs2)CC1
",4.3545,0.578302565625,2.9983904451330883
"Cc1cc(Cl)nc([C@@H]2CSCCS2)n1
",2.95952,0.705217463423,3.769580964303805
"COc1ccc([C@H]2Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3[C@H]3C=CC[C@@H]32)cc1OC
",5.1413,0.551818596845,3.4545056487752976
"CO[C@H](C(=O)N1CCC(Nc2cccnn2)CC1)c1ccccc1
",2.2672,0.91466626801,2.7543657650192674
"Cc1nc2sccn2c1C[NH+]1CCC(CC[NH+](C)C)CC1
",0.03372,0.8236039162090001,4.842620543509092
"O=C(NCCc1ccccc1)[C@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1
",3.8817,0.674109736008,2.4557245858471766
"COC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1
",2.2562,0.925986617329,1.8184359281244757
"C[C@@]1(CNC(=O)C2=Cc3cc(F)ccc3OC2)CCCS1
",3.0034,0.92297998841,3.5288328451976816
"C[S@@](=O)c1ccc(C(=O)Oc2cccc(Cl)c2)cc1
",3.2966,0.633128349254,2.454653030409043
"CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c1
",2.6387,0.645832474213,2.080345174348599
"COc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1
",3.2216,0.679246272465,1.7550348237315203
"CCOC(=O)c1cccc(N[C@@H](C)[C@H]2CCCO2)n1
",2.2377,0.828394452087,3.0745911936491783
"C[C@H]1CCN(C(=O)c2ccc(F)c(F)c2F)[C@@H](C)C1
",3.3645,0.7035008554180001,2.989870228339978
"Cc1nc(-c2c[nH]c(C(=O)N[C@H](C)[C@@H]3CCCO3)c2)cs1
",2.74392,0.907672689934,3.3441153577363183
"CCc1c(C)nc2cc([C@H]3CCCN3C(=O)[C@@H](C)Cn3cncn3)nn2c1O
",1.89702,0.726419992715,3.7581353189677853
"Cc1ccccc1/C=C1/Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O
",3.1316200000000003,0.8120556435199999,4.2203082386027075
"COc1cc(CC(=O)Nc2ccc(N3CCCC3)c(C)c2)ccc1C
",4.09344,0.8591466162420001,1.8832388851473905
"CC[C@@H](C)N(C(=O)COc1ccc(Br)cc1C=O)[C@@H]1CCS(=O)(=O)C1
",2.4546,0.6184908875540001,3.309171163526038
"CCN(Cc1cccc(C)n1)C(=O)[C@H]([NH3+])CC(N)=O
",-0.77558,0.737162262376,3.4351230551678578
"COc1ccccc1CN[C@@H](C)[C@@H]1CCC[NH+](C)C1
",1.098,0.8426650591079999,4.150644828952977
"CC[C@H](NC(=O)c1ccc(-c2ccccc2F)s1)c1nc(C)n[nH]1
",3.86182,0.714570495953,3.1089994495700117
"O=C(c1cccnc1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1
",2.8389,0.826855092346,3.1542214696827893
"CCNC1(C#N)CCC(C)CC1
",2.06838,0.6843175465350001,2.8634003026665784
"Cc1nn(C)c(C)c1C[NH2+]C[C@@H](CC(C)C)[NH+]1CCCC1
",0.19374,0.759085819068,5.0938018637653215
"CN(C)/C(=[NH+]\C=C(Cl)Cl)c1ccc(Cl)cc1
",2.0053,0.650135437762,3.511517706117563
"COc1ccccc1CNC(=O)c1cn(C)nc1CC1CCN(C(=O)c2cnccn2)CC1
",2.2436,0.596220588593,2.6097343247503453
"Cc1cc(O)c(C(c2cccc(F)c2)c2c(O)cc(C)n(C)c2=O)c(=O)n1C
",2.43134,0.726366653551,2.8174629292780478
"COCCCOC(=O)c1cccc(C2OCCO2)c1
",1.9253,0.584809206848,2.2304931393287126
"N#C/C(=C/c1ccco1)c1nc([O-])c2ccccc2n1
",2.36058,0.662098452019,2.9830537264259203
"CC[C@H]([NH2+]Cc1cc(OC)ccc1O)c1ccc2c(c1)CC(=O)N2C
",2.1344,0.8489590321580001,3.6646347466564397
"CC(=O)N1CCC[C@H]1[C@@H]1CCC[NH+]1CC1CCCC1
",1.2348,0.8253557728479999,4.612993267181416
"Cc1ccc(C)c(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c1
",4.34724,0.710328453845,2.132952929278048
"O[C@H]1[C@H]([NH2+]Cc2noc(-c3ccco3)n2)c2ccccc2C12CC[NH2+]CC2
",0.1038,0.622114518933,5.323832308523067
"COc1ccc(Cn2c(=O)cc(N)n(-c3ccccc3C)c2=O)cc1
",1.94672,0.793500008047,2.108380466945873
"C[C@@H](CC1CCCC1)C(=O)N1CCC([NH+]2CCC[C@@H]2C(N)=O)CC1
",0.7264,0.7903098978399999,4.6540579503536215
"CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2)cc1)c1ccccc1
",3.5828,0.649598625026,1.806121390816509
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccccc1Br
",2.8242,0.392847018593,2.384930232101805
"COc1c(C)cnc(CNC(=O)N(C)C[C@H](C)O)c1C
",1.22924,0.8611701847759999,2.9668998532483872
"Cc1cccc(N(Cc2ccccc2)C(=O)CCCn2ccnn2)c1
",3.6001199999999995,0.646537823257,2.2294303721092033
"CN(Cc1cccnc1)C(=O)CCc1cccs1
",2.7343,0.823691930856,2.0479491538025663
"O=C(NC[C@@H]1CCC[NH+](Cc2cccs2)C1)N1CCN(c2cc[nH+]cc2)CC1
",0.8889,0.793847691762,4.773555417277283
"CCC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C
",4.163119999999998,0.778700403624,2.0128213575955307
"Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C)c(Br)cn3)CC2=O)cc1
",3.45254,0.8576922661830001,2.633725082716495
"O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)Nc1c(F)cccc1F
",4.6601,0.6285964661729999,2.5048088775651816
"O=C(Cn1c([C@@H]2CC(=O)N(C3CC3)C2)nc2ccccc21)N(Cc1ccccc1)C1CCCCC1
",4.8761,0.473291177046,2.942974147283346
"COC(=O)c1cc(-c2csc(NC(=O)C3=CCCCO3)n2)c[nH]1
",2.5576,0.837121661611,2.8216229897570515
"CC1=C[C@@H]([C@H]2NN[C@H](S)N2/N=C/c2c(F)cccc2Cl)N=N1
",2.5005,0.5842227213960001,4.8979436429460685
"Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc([N+](=O)[O-])cc3)[C@H]2c2cccs2)cc1
",4.3753199999999985,0.440035857274,3.0517173989485027
"CC1(C)Cc2[nH]nc(-c3ccccc3)c2[C@H](Cl)C1
",4.329,0.728262242465,3.1093148770017702
"Cc1cc(C)c(C(=O)CSc2cc(C#N)ccn2)cc1C
",3.85354,0.614750775133,2.3495911005382712
"CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccccc1OC
",1.4524,0.538943524819,3.4401804586433484
"Cc1cc2c(cc1S(=O)(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)n(C)c(=O)n2C
",1.78404,0.525539242769,2.55916139591009
"C[NH+](CCO)C(c1ccccc1)(c1ccccc1)c1ccccc1
",2.4855,0.670103121663,3.268297413370916
"O=C(NCC(=O)N1CCc2ccccc21)NC1CCC(O)CC1
",1.1784,0.792509992148,2.229857255491316
"C#CCN(Cc1ccc(F)cc1)Cc1ccccc1N1CCN(C(C)=O)CC1
",3.1296,0.712236153173,2.295165813893432
"C[C@@H]1C[C@H]1N1CCC(=O)CC1=O
",0.5863,0.545944655444,3.5252993564042936
"COC(=O)c1cccc(OC(=O)Cc2csc(-c3ccc(C)o3)n2)c1
",3.64622,0.498764408074,2.278497823392243
"CC(=O)c1cccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)c1
",5.16328,0.436312105183,2.2862290240853302
"NC(=O)c1cccc(OC(=O)C2(c3ccc(F)cc3)CCCC2)c1
",3.342,0.678730549493,2.1848391388316486
"CCN(C(=O)CCOC1CCOCC1)[C@@H](C)c1ccc(F)cc1
",3.3209,0.75868084253,2.79353065454408
"CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)c1cccc2ccccc12
",4.7294,0.661637693199,2.256826348081466
"CC(C)OCCOC(=O)c1cc2ccccc2c(Cl)n1
",3.47,0.470582662999,2.2182023338529757
"CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Cl)c1
",3.0554,0.6473290074570001,3.643984795965242
"Cc1cc(C)cc(C(=O)NCC(=O)Nc2nc(C3=c4ccccc4=[NH+]C3)cs2)c1
",0.04124,0.57615672033,3.1433116314378147
"CN(C)C(=O)c1cc([C@@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc2ccccc12
",5.2333,0.412790095625,2.6662866751163157
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cccc(C)c1C
",3.1551400000000003,0.6795708118449999,2.7285641361050286
"N#CC1=C2SCN(c3ccc(Br)cc3)CN2C(=O)C[C@@H]1c1cccc(F)c1
",4.80768,0.63819703107,3.1003517100800577
"C[C@@H](C#N)CNC(=O)c1cccc(-c2ccoc2)c1
",2.83608,0.905482912343,2.7187879118797738
"NC(=[NH2+])NCC1(Sc2ccccc2)CCCC1
",0.7549,0.55497279973,3.309838010411985
"COc1ccc(OCc2ccc(/C=N/NC(=O)C(C)(C)C)o2)cc1
",3.3634,0.638564605275,2.2525175341851966
"O=C(NC[C@H]1CCOC1)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-0.9833,0.661413393184,4.269683106292169
"Cc1ccc2c(cnn2CCC(=O)NCCCN2CCOCC2)c1
",1.57332,0.790218137225,2.211792364429579
"CC(C)C(=O)C[NH+](C)CCc1cccs1
",1.0304,0.779170053953,4.154995664394944
"CC1(C)CCC[C@H]1NC(=O)[C@@H]1Cc2ccccc2N1
",2.7181,0.8520027941670001,3.305537347495333
"C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)CCn1ccccc1=O
",2.0947,0.827778067566,3.2095362817128628
"COc1ccc(C(=O)NCCNC(=O)c2c(C)cc(C)cc2C)cc1
",2.78026,0.7900631169910001,1.8344967211264736
"COc1ccc(-n2nnnc2CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
",2.6197,0.736981832799,2.059675961838021
"COC(=O)c1ccc(/N=C\c2ccc3c(c2)OCO3)cc1
",2.9525,0.6356350552059999,2.096513229511615
"CCN1CCO[C@@H](CN(CCC[NH3+])c2cccc(C)c2)C1
",1.15412,0.830191775958,3.39439592212076
"Cc1cc(C)nc(SCC(=O)N2CCC[C@H]2c2cccs2)n1
",3.61074,0.617176280338,2.783494559974248
"C[NH2+][C@@H]1CCC[C@H]1CCS(=O)(=O)Cc1cc(C)cc(C)c1
",1.97024,0.8779116775679999,4.033336710521464
"N#Cc1ccccc1OCc1ccc(C(=O)O[C@@H](C#N)C2CC2)o1
",3.18926,0.7465999255679999,3.0861207165383355
"CC1=C/C(=N\OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)=CC1=O
",2.4911,0.352477006618,2.8554048527093627
"COc1ccc(-c2onc(C)c2Oc2cnn(-c3ccccc3)c2)c(O)c1
",4.342219999999998,0.5440314082909999,2.62612300325814
"O=C([O-])/C=C/c1cc(C(=O)Nc2ccc(F)cc2Cl)cs1
",2.556,0.876928792243,2.782947068708029
"CCN(C[C@H](C)C#N)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1C
",4.2608,0.770295512268,2.5471367250650734
"COc1ccc([C@H](NCC[NH+](C)C)c2ccc(F)cc2)cc1
",1.6578,0.820115453991,3.1892442941110786
"C[NH+]1CCC(CCNC(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)CC1
",1.8708,0.6878850550319999,4.194016598349074
"Cc1ccc(CNC(=O)CSc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1
",3.47862,0.434489191701,2.4926249829644345
"C[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1ccc2c(c1)OCCO2
",4.0755,0.656499522847,3.382466296834424
"Cc1noc([C@@H]2CCCN(Cc3ccsc3)C2)n1
",2.8191200000000003,0.84798959866,2.853899338710983
"C[C@H](CNC(=O)c1cc(F)ccc1[N+](=O)[O-])Cn1cc[nH+]c1
",1.4156,0.652623247299,3.780974725710151
"C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)c2ccccc2)CC1=O
",3.2718,0.674286927323,3.113876101509033
"Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)Cc2ccc(Cl)cc2)c1=O
",2.96202,0.478938864918,2.2830772558928025
"Cc1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)cc1C
",4.25778,0.491662893998,2.385882399267155
"CC(C)CC1=[NH+][C@@H](Cc2n[nH]c(-c3cccnc3)n2)N(c2ccccn2)N1
",0.6803,0.606556202887,4.0582200746269015
"CC[C@@H]([NH3+])Cc1cc(F)c(OCCC(C)(C)C#N)c(F)c1
",2.84648,0.8348860850859999,3.7371983397031765
"Cc1ccccc1[C@H]1CN(C(=O)c2[nH]nc(C3CC3)c2Cl)[C@H](C)CO1
",3.85112,0.8763687160760001,3.6114692372170536
"CNS(=O)(=O)c1ccc(N2CC[C@H]3CCCC[C@@H]32)nc1
",1.7586,0.92958819615,3.0724067634648162
"CNC(=O)N(C)C1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccccc1
",1.0361,0.868266633144,5.417544594509266
"O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
",4.2616,0.568140808649,2.4120746795360297
"CC[C@@H]([NH2+]C)[C@H]1CCc2cc(Br)ccc2C1
",2.5258,0.876249267296,4.049845597267865
"CC[C@@H](C)NC(=O)c1cccc(NCC(=O)Nc2cccc(Cl)c2)c1
",3.9189,0.6779416023270001,2.2669070543487493
"CCC[C@]1(C)NC(=O)N(CC(=O)N2CCCCCCC2)C1=O
",1.8897,0.811286260187,2.6968662767820284
"COc1ccc(NC(=O)Cc2ccccc2NC(=O)c2nc3c(Cl)cccn3c2C)cc1
",4.73822,0.426226143682,2.2610648700375258
"CCC[NH+](C)Cc1ccc(C[NH2+]C2CC2)cn1
",-0.2679,0.6933107879889999,5.175589845067607
"Cn1cccc1C(=O)N1CCN(CC(N)=O)CC1
",-0.7318,0.8027451815109999,2.1308215798380683
"CCN(Cc1ccccn1)C(=O)c1cnn(C)c1-n1cccc1
",2.2681,0.727769586699,2.5004740387080986
"CC1(C)C[C@@H]([C@H](CCNC(=O)c2ccccc2C(=O)[O-])c2ccccc2)CCO1
",3.159,0.7715132483580001,3.4123065462550155
"COC(=O)c1ccc(NC(=O)N[C@H]2CCC[C@H](C)C2)cc1
",3.1734,0.828147633209,2.5391400643856006
"C[C@]1([C@H]([NH3+])c2c(F)cc(F)cc2F)CCCO1
",1.956,0.855215177845,4.156865911117949
"C[C@@H](C(=O)N1CCCC1)n1ccc(N)n1
",0.6487,0.789746491478,2.7799548710419573
"Cc1cccc([C@@H]2CCCCN2C(=O)NCCCS(C)(=O)=O)c1C
",2.97474,0.820477986742,2.7137568539303576
"C=CCNC(=O)C(=O)Nc1ccc(NC(=O)C2CC2)cc1
",1.2758,0.5693413836729999,1.9209022411218228
"COc1c(O)cccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
",3.5288,0.87075747782,2.845874204757358
"CCOc1ccccc1NC(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1
",4.1595,0.59592002672,2.069487108961084
"CC(=O)Nc1ccc(OC(=O)[C@@H](C)NC(C)=O)cc1
",1.075,0.6375440218739999,2.2851891185162727
"COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1OC
",4.8753,0.684802191954,3.0917676158948235
"CCCS(=O)(=O)[N-]c1cccc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",2.2745,0.892804547545,3.9978812904977614
"CCOC(=O)c1nn(CCOC)c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2
",2.386,0.646763241098,2.5388352644313272
"Cc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)c1
",3.16222,0.8312752701839999,1.9616584542925144
"COC(=O)N1CC[C@@H](N[C@H]2CC[NH+](C)C[C@H]2C)C1
",-0.6602,0.7191126688680001,4.811198816611019
"CCCN1CCO[C@H]([C@H]([NH3+])c2ccc3ccccc3c2)C1
",2.2336,0.937913530005,3.4259618268409824
"CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cccc(F)c2)NC(=O)N1C1CC1
",3.26352,0.850490936338,2.989030263526612
"COc1ccc(N2CC[NH+]([C@@H]3CC[C@H](C)C3)CC2)cc1
",1.5887,0.910061753764,4.100155039326884
"CCc1cnc(CNC(=O)N[C@@H](C)c2cc(C)oc2C)s1
",3.47574,0.869011634025,3.044196293473544
"C[NH+](Cc1cc(-c2ccccc2)no1)C[C@@H](O)C1CC1
",1.1272,0.8399535071780001,3.9737330792542895
"COc1ccc(NCN2C(=O)S/C(=C/c3ccc(C(C)=O)cc3)C2=O)cc1Cl
",4.6571,0.520829314959,2.2850264795739044
"C[C@H]1CCC[C@@H](/C=C/CCl)C1
",3.6077,0.429998676133,3.6456009817899626
"Cc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)CO[C@H](C(C)C)C4)cc1
",3.80904,0.502821766467,3.3227034101292467
"COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2F)cc1OC
",4.8763,0.379024553339,2.8241877630793155
"Cc1cc2oc(=O)cc(CSc3ccccn3)c2cc1Cl
",4.44212,0.505998047371,2.2900359281244764
"O=C(C[NH+]1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CC[C@H](Cl)[C@H]2CCCC[C@@H]21
",1.7404,0.7232950305020001,5.037323896441288
"Cc1ccc(C(=O)NCc2cc(O)nc(N3CCOCC3)n2)c(=O)n1C
",-0.04408,0.811232161834,2.6158684778725116
"CC[C@@H](C)C(=O)Nc1ccc2c(c1)NC(=O)CO2
",2.0021,0.863701322913,2.571710804603581
"COc1cc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)OC3(C)C)cc1OC
",1.9054,0.84299527333,3.1828839451050506
"O=C(NC(C1CC1)C1CC1)C1CCN(C(=O)OCc2ccccc2)CC1
",3.34,0.8347535314740001,2.179655269089441
"Cc1nn(C)cc1[C@H](C)NC(=O)N[C@H](c1ccccc1)C(C)C
",3.48602,0.8676902278059999,2.933327444343915
"CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C(N)=O
",2.0228,0.768199068653,3.0512239613861976
"CC(C)c1ccc(OCC(=O)NCc2cc(-c3ccc4c(c3)OCCO4)on2)cc1
",3.9314,0.6163505306979999,2.2926071892368647
"O=C(c1cc(C[NH+]2CCC[C@@H](O)C2)on1)N1Cc2ccccc2C1
",0.3702,0.872923347929,4.213949925909551
"CCN1C[C@@H](C[NH+](C)Cc2cc3ccc(OC)cc3[nH]c2=O)CC1=O
",0.4198,0.815211143143,4.0209751712829895
"C[C@H](C[NH2+]Cc1cccs1)Oc1ccccc1
",2.279,0.8352021344230001,3.4629194989137613
"CN(CCCS(C)(=O)=O)C(=O)CSc1ccc2ccccc2c1
",2.825,0.715090157089,2.1948799172046023
"CCOc1oc(-c2ccccc2SC)nc1C(=O)[O-]
",1.8257,0.7818616374349999,2.9662712947581897
"Cc1c(C(=O)NCCS(=O)(=O)c2ccc(F)cc2)cccc1N1CCOCC1
",2.17442,0.746898632679,2.157026045149518
"CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)Nc1ccc(C#N)cc1
",4.0827800000000005,0.7089485124860001,1.863678121585739
"CCC(=O)N(Cc1ccc(F)cc1)c1ccc(CC(=O)N2CCN(C(C)=O)CC2)cc1
",3.0021,0.7075122865189999,2.1781339423291883
"COc1cc2c(cc1OC)[C@H](C)[C@@H](CC(=O)NC1[NH+]=c3ccccc3=[NH+]1)C(=O)O2
",-2.7534,0.393862176381,4.575106546255016
"CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N3)C1
",3.735,0.572907990829,4.006511100148629
"Cc1nc(CNC(=O)CCC(F)(F)F)sc1C
",2.71864,0.905714131101,2.44454350491748
"C[C@H](c1cccs1)N(C)C(=O)NCc1ccc[nH+]c1N(C)C
",2.5308,0.919000390755,3.900966402885436
"CO[C@H](C)c1cccc(NC(=O)NNc2cnccn2)c1
",2.3326,0.7354211206739999,2.9106943836592207
"C[C@H]([NH2+][C@H]1CC[C@@H](C)C1)[C@H](O)c1ccc(Cl)cc1
",2.5139,0.8639158496189999,4.282608047380248
"Cc1ccc(CNC(=O)c2ccc(C(N)=O)cn2)c(N(C)C)c1
",1.48492,0.8837116382,2.1752079048419635
"O=C(NCc1cccn1Cc1cccc(F)c1)Nc1ccccc1C(F)(F)F
",5.016,0.565501805877,2.1975514589761964
"Cc1ccc(-c2noc([C@H](C)[NH+](C)CC(=O)NC(C)(C)C)n2)cc1F
",1.67452,0.8684070948710001,3.9541327897838894
"CCOc1ccc(-c2nc(CSC3=NCCS3)cs2)cc1OC
",4.5534,0.717067666075,2.547761127738472
"CC(C)c1cc([C@H]2CCCN2C(=O)c2cccs2)on1
",3.8368,0.8355511848899999,2.9209225100354916
"CC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
",2.46418,0.663342598439,1.948486650143867
"Cc1cnc(C)c(N2CCC(c3nnc(Cn4cc[nH+]c4C)n3C)CC2)n1
",1.57826,0.705757443908,3.5580280597401206
"CCOCC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",0.4949,0.799354125229,3.165752198743366
"CC(=O)N1CCC(NC(=O)Cn2cc(-c3ccccc3)cn2)CC1
",1.6772,0.936919127972,2.0928227705452027
"COC(=O)[C@@H](NC(=O)c1ccc(=O)n(C)c1)c1ccc(F)cc1F
",1.3076,0.863840694161,2.7682435672170698
"C[C@H]1CC[C@@H]([NH2+]CCC2=CCOCC2)c2ccccc21
",2.9252,0.8305967796170001,4.462815629175376
"O=C(OCc1nc(C2CC2)cs1)c1ccn(-c2ccccc2F)n1
",3.7023,0.644481276361,2.5095759478027286
"COc1ccccc1NC(=O)C[S@](=O)Cc1cccc2ccccc12
",3.7358,0.713375737876,2.5032735378652315
"CCOC(=O)c1cccc(N/C=C(\C#N)c2nc3ccccc3[nH]2)c1
",3.716180000000001,0.533297660898,2.365776236176643
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)c1ccc(F)cc1N
",0.6896,0.761544547987,4.569234638411694
"C[NH+](C)CC1CCC([NH2+][C@@H]2CCCOc3ccc(F)cc32)CC1
",1.3061,0.869802358873,4.615895291445638
"O=C1c2ccccc2N[C@H](c2cc(Br)c3c(c2)OCO3)N1C[C@H]1CCCO1
",3.9233,0.7719067791099999,3.3560607468539514
"C#CCN1CCN(C(=O)N[C@@H](C)CCc2ccc(O)cc2)CC1
",1.6737,0.819551274343,2.7142454474434885
"O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1CCO
",2.9839,0.7758638681550001,2.59068041760521
"CCC[NH+]1CC2(CC[NH+](C)CC2)C[C@@H]1C(=O)N(C)Cc1nc(C2CC2)no1
",-0.7325,0.716524613436,5.852645709332784
"CCNC(=O)c1cccc(NC(=O)CN2CCO[C@@H](c3ccccc3F)C2)c1
",2.5874,0.7999284188060001,2.561780423274328
"Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)[O-])ccc23)cc1
",2.8879200000000003,0.56737792821,2.611875005538405
"CN(C(=O)CSc1ccc2c(c1)OCCCO2)C1(C#N)CCCCC1
",3.62488,0.7477057321639999,2.718049313099719
"c1cnc2c(OC[C@@H]3CCC[NH+]4CCCC[C@@H]34)cccc2c1
",2.461,0.941305573573,4.358210617906592
"CCc1ccc(-c2nc(=O)n(CC(=O)Nc3ccc(OC)cc3)c3sc(C)nc23)cc1
",4.038119999999998,0.477112396904,2.378354228077922
"COc1ccccc1-c1cc(C(=O)Nc2n[nH]c(CC(C)C)n2)n[nH]1
",2.6542,0.636720240675,2.5743374766966856
"CC[n+]1c(N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
",2.322,0.337386091652,2.4813138602471945
"O=C(/C=C/c1c(Cl)nc2ccccn12)Nc1cccc(Br)c1
",4.4021,0.659264630577,2.335982697846097
"CCn1nc(C)c(S(=O)(=O)Nc2cccc(C(C)=O)c2)c1C
",2.52324,0.856761463813,2.1396347000811518
"C[C@@H](NC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)c1nnc2ccccn12
",3.6944,0.8416528297239999,4.517781314613344
"CCOc1ccccc1[C@@H](CC(=O)N1CCC[C@H](OC)C1)NC(C)=O
",2.29,0.822330136444,2.9467786877665034
"CC(C)C[NH+]1CCN(Cc2c(F)ccc(F)c2F)C[C@@H]1CCO
",1.2114,0.7765491802079999,4.40702414764062
"Cc1cn2nc(NC[C@@H]([C@H]3CCOC3)N3CCOCC3)sc2n1
",1.24842,0.896300442633,3.744760379056261
"C[C@H]1C[C@@H]([NH3+])CN([C@@H]2C[NH+]3CCC2CC3)C1
",-1.3842,0.599146551572,6.6406352173674525
"Cn1c(CNC(=O)[C@@H](c2ccccc2)N2CCSCC2)n[nH]c1=S
",1.88399,0.799337510879,3.086123165879277
"COc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]c[nH+]c23)cc1
",0.6209,0.700099829711,3.670223486946078
"CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCC(=O)[O-]
",2.2748,0.758419778587,2.5857635252908477
"O=C(NCc1ccsc1)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1
",2.8731,0.6094664667759999,2.933560028639679
"CCCCCCCCn1cnc2ccccc21
",4.3968,0.61722225397,1.8157145818405545
"C[NH+]1CCN(Cc2cccc(C(=O)N[C@H]3CC=CCC3)c2)CC1
",0.8554,0.821513060016,3.729454095328325
"CC(C)NC(=O)Cc1ccc(NCCn2c(=O)oc3ccccc32)cc1
",2.7737,0.6807812936229999,2.1361203418545127
"COC(=O)c1cccc(C)c1NC(=O)c1ccnc2ccccc12
",3.58212,0.730503442761,1.8880916275194315
"CO[C@@H](C)COC(=O)c1scnc1C1CC1
",2.2122,0.743570145961,3.3283431546592985
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(F)c(Cl)c1
",3.9137,0.35180624613600003,2.194719463601391
"Cc1cccc(C[NH+]2CCC([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)n1
",2.89032,0.640820665878,3.75377292836791
"CCCOc1ccc(/C=N/N2[C@H]([C@@H]3C=C(C)N=N3)N=N[C@@H]2S)cc1
",3.8548,0.6084991657509999,4.593926571246795
"C[C@@H](CCCO)NC(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O
",1.9055,0.744584770597,3.021561510277982
"CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1
",2.0082,0.6666598474140001,2.6242676308845554
"Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C([O-])=NC2=S)c1C
",1.93154,0.455727531656,3.326997697452116
"O=C(CNc1cc(Cl)cc(Cl)c1)Nc1ccc(N2CCCC2=O)cc1
",4.1708,0.789094060298,2.050385364020631
"CC(=O)NC[C@@H]1CCCN(C(=O)c2nc(C3CC3)n3ccccc23)C1
",2.2,0.930445938013,2.9055770589919927
"COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2ccccc2OC)cc1
",4.5792199999999985,0.520395268732,2.1250838279160345
"Cc1cc2nnc([C@@H]3CCC[C@H]3[NH3+])n2c(C)n1
",0.6191399999999999,0.7976482245300001,4.1343758191447035
"COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(F)c(F)c1
",3.6188,0.57225468206,2.9947716091520555
"CCOc1cccc2cc([C@@H](C)NC(=O)[C@H]3CC=CCC3)oc12
",4.365,0.79898893953,3.1475153564318274
"O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc2c(Cl)cc(Cl)cn12
",2.9729,0.587504574021,2.726924115385684
"CC(C)(C)NC(=O)Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21
",2.9235,0.6863765335140001,2.0194969312254667
"CC(C)(C)C[C@H]1CCCN1C(=O)C[C@@H]1SC(N)=NC1=O
",1.7604,0.867346302213,3.5156452250032797
"C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(Cc1cccnc1)c1ccc(F)cc1
",3.9824,0.665038747608,3.0624062050437324
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)[C@H](C)CC2CCCCC2)c1
",3.3784,0.7616365907439999,2.983211100571092
"O=C([O-])c1ccc(CSc2ccc3ccccc3c2)nc1
",2.8906,0.6886842412809999,2.432720543509092
"C[C@@H](NC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccc(NC(=O)C2CC2)cc1
",3.3676,0.6263110337650001,2.495155600976375
"O=C(Nc1ccc2c(c1)OCCO2)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
",4.0626,0.507149607596,2.146539088217782
"CS[C@H](C)C(=O)N(CCC(N)=O)Cc1ccccc1
",1.6421,0.832586846017,2.5693029020178386
"O=C([O-])/C=C/c1ccc(I)cc1
",1.0543,0.604783306,2.757191911058188
"Cc1cscc1-c1nnnn1C[C@@H](C)C(=O)[O-]
",0.09602,0.789610242647,3.800128081565152
"O=C(NC[C@H](O)c1ccccc1Cl)c1cc(-c2cccs2)n[nH]1
",3.255,0.651799952843,2.7682372494875978
"Cc1cc(Br)ccc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
",4.213419999999998,0.762199946284,1.8796716411057
"Fc1cccc(C[C@H]2CCCN2Cc2nnc(-c3ccco3)o2)c1
",3.6758,0.695996218924,2.813118756816202
"Cc1c(C(=O)NCCBr)cccc1[N+](=O)[O-]
",2.02792,0.525430322924,2.0885323751694407
"Cc1ccc(C2=N/C(=C\c3ccccc3F)C(=O)O2)cc1[N+](=O)[O-]
",3.38682,0.367245395214,2.3553283263780784
"CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CCCC5)o4)s3)CC2)cc1
",4.7742,0.447043369932,2.5976983733333423
"CC(C)[NH2+]C[C@]1(O)CCCN(CCCc2ccccc2)C1=O
",0.9445,0.79928405668,3.441706576989491
"C[NH+](CCOc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)CC1
",0.0655,0.6050016168519999,3.8759911191527743
"Cc1nn(C)c2ncc(NC(=O)/C=C/c3ccc(Br)cc3)cc12
",3.69112,0.6950542067030001,2.2568590629146623
"O=C(Cc1ccccc1Cl)NCc1ccnc(-n2cccn2)c1
",2.7796,0.779361637053,2.1269186478303213
"CCC(=O)N1CCc2c(C(=O)NCc3ccc4c(c3)OCO4)cccc21
",2.6444,0.915334023107,2.251366720232891
"Cc1nc2cc(NC(=O)c3ncccc3C(F)(F)F)ccc2n1C
",3.54782,0.761073897887,2.3361537830109977
"CNC(=O)[C@H]1N=NC2=C1CN(C(=O)c1sc(C(C)C)nc1C)CC2
",2.25532,0.911607105088,3.793507203580706
"Cn1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2
",0.3524,0.661298870707,3.2143194173727654
"CC[NH2+][C@H]1CC[C@@H](Cc2nc(C)c(C)s2)C1
",2.05444,0.859917812834,4.542907135729402
"CC(C)(C)OC(=O)N1CC[C@H]([NH2+]Cc2ccccc2)[C@@H](F)C1
",2.0975,0.933010036923,3.838001967126466
"Cc1nn(C)c(Cl)c1C[NH+](C)CCO
",-0.6110800000000001,0.738079225667,4.5361724300002715
"C[C@@H](CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
",3.5534,0.885149667836,2.4107931030826237
"CC(=O)N[C@@H](C(=O)NC[C@](C)(O)c1ccsc1)C1CCCC1
",1.7667,0.751517556418,3.441062244553957
"Cc1ccccc1NC(=O)CC[S@@](=O)Cc1ccc(F)c(F)c1
",3.55072,0.855221314066,2.60460967081627
"CCc1noc(C)c1C(=O)Nc1ccc(C(N)=O)cc1
",1.89662,0.8937280071979999,1.9957717394473828
"CN(Cc1noc(C(C)(C)C)n1)C[C@@H](O)CN1CCOCC1
",0.4920000000000001,0.835793966713,3.1250506399598352
"Cc1nccn1-c1ccc([C@@H](C)NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
",2.18272,0.887752555009,3.1412202262280426
"CC(C)N(C[C@@H]1CCCCO1)C(=O)CNc1ccccc1[N+](=O)[O-]
",2.8128,0.607628620253,2.7757535557360136
"CCc1ccc(C[NH+]2CCN(CCNC(=O)NC(C)C)CC2)o1
",0.2501,0.6903152760879999,3.5980401280034195
"Cc1nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C2CCCC2)c1C
",3.92824,0.621903860044,2.430228035515663
"O[C@@H](C[C@@H]1CCCN1c1ccc2nnc(C(F)F)n2n1)c1ccco1
",2.7474,0.758875160755,3.7204922042500215
"COc1ccccc1-c1noc2ncnc(NCCc3ccccc3)c12
",3.948,0.5504078519100001,2.2172234954576666
"COc1cc(F)cc(CNC(=O)NCc2ccc(C[NH+](C)C)c(F)c2)c1
",1.6173,0.705423624443,2.8885217971559687
"CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
",4.24524,0.6350171418,3.297241895155309
"Cc1ccccc1COC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
",4.3780199999999985,0.5386828882600001,2.148315030663932
"Cc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c(C)c1Cl
",3.28924,0.59055589883,2.1120352685891337
"C[C@@H]1C[NH+](C)CC[C@@H]1CCc1ccc(NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1
",0.1653,0.5219642820889999,4.2175217303885
"O=C(c1ccccc1F)N1CCC[C@@H]1c1nc(-c2cccnc2)cc(=O)[nH]1
",2.9483,0.767791585208,2.852414239857973
"O=C(NC[C@@H](O)Cc1ccccc1)c1nc2ccccc2s1
",2.6297,0.758648673037,2.4321446973368843
"COC(=O)CC1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1
",1.4231,0.780295721235,4.609528113522306
"OC[C@]1([NH2+]C2CC2)CCC[C@@H]([NH+]2CCCCC2)C1
",-0.5453,0.644406641771,5.918841305307898
"Cc1cc(NC(=O)CCSc2ncc(C(F)(F)F)cc2Cl)no1
",4.171119999999998,0.773868466909,2.5171683444024047
"N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN12
",4.62857,0.632501920828,4.3267245129403
"CCCc1cc(NC(=O)[C@@H]2CC(=O)N(CCOC)C2)n(C)n1
",0.8059999999999999,0.821475565152,2.932936390275094
"CC(C)c1ccc(C(=O)N2CCN(Cn3nc(C(C)(C)C)[nH]c3=S)CC2)cc1
",3.77709,0.768849954699,2.684292659547779
"COC1CC[NH+](C[C@H]2C(=O)C(C)(C)OC2(C)C)CC1
",0.4528,0.826321858129,4.915059706751569
"N#Cc1c(NC(=O)CSc2nccn2Cc2ccccc2)sc2c1CCC2
",4.08408,0.615794644192,2.3561987953336416
"C=C(C)COc1cccc(NC(=O)c2sccc2OC(F)F)c1
",4.5567,0.719456578195,2.3576414556661422
"Cc1cc(C)c(CCNC(=O)NC[C@H]2CCS(=O)(=O)C2)c(C)c1
",1.88826,0.866093211085,2.8450999867503364
"Cc1nc2c(C)cccn2c1C(=O)C1=C([O-])C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1
",1.00544,0.5526170223529999,4.051094581237175
"CCOc1ccc(-c2csc(NC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
",4.5815,0.644106723911,2.0618172958204948
"Cc1ccc([C@H](C)[NH2+]C[C@@](C)(O)C[NH+](C)C)s1
",-0.42358,0.661174675118,5.40441293452932
"O=C(c1cccc(-c2nc3ccccc3o2)c1)N1CCOCC1
",2.9672,0.723083883655,1.9315974652815266
"C[NH+]1Cc2ccc(NC(=O)C[C@H](O)c3ccccc3)cc2C1
",1.2771,0.8052629702330001,3.7468011384469486
"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)s1
",5.37072,0.518875812048,2.856456881329473
"COc1ccc(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)cc1Br
",1.1857,0.8814271993330001,3.531712335400508
"N#CCc1noc(Cc2ccccc2)n1
",1.72648,0.760473163868,2.271134167754965
"Cn1cccc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC[NH3+])C1
",-0.2799,0.862842885612,3.8322386428780018
"Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cncc(F)c1
",2.30632,0.935046987093,3.6383962371490264
"COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)[NH+]1CCC(CC(N)=O)CC1
",1.15432,0.712686083475,3.8665316826616127
"COc1ccc(-c2cnnc(N3CC[C@@H]([NH+](C)C)C3)n2)c(OC)c1
",0.279,0.86957444714,3.719950807036073
"CC(=O)c1c[nH]cc1C(C)=O
",1.4199,0.656332454669,2.7215690365624816
"COc1cc(OC)c(OC)cc1C[NH+]1CCC([NH+]2C[C@H](C)O[C@H](C)C2)CC1
",-0.0482,0.748290156769,5.217068338494553
"COc1ccc(Oc2cc(CNC(=O)Nc3ccccc3)ccn2)cc1
",4.2042,0.671628431477,1.8427663315689229
"COc1ccc(C)cc1[C@@]1(C[NH2+]CC(C)C)CC[C@H]1C
",2.89072,0.8423435671230001,4.1239852250032785
"CC(C)c1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)on1
",3.8505,0.878573972571,3.4474080430163254
"COc1cc(C[NH+](C)C2CCN(c3cccc(F)c3)CC2)cc2c1OCO2
",2.2467,0.874127831052,3.645087020923061
"O=C1CC2(CC[NH+]([C@H]3CCC[NH2+]C3)CC2)CN1Cc1ccc(F)c(F)c1
",0.08800000000000001,0.8044565656039999,5.264622092840839
"Cc1cccc(C[NH+]2CCC(CNC(=O)Cc3noc4ccc(C)cc34)CC2)c1
",2.59844,0.6761174427050001,3.3719028336091377
"COc1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OCC(=O)Nc1ccc(F)cc1
",4.62918,0.518883274278,2.0115663577805516
"COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1O
",-0.0133,0.676334130026,4.3499643952147045
"CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)C2(C(N)=O)CC2)cc1
",2.9289,0.7922077001090001,3.1002762499476564
"N#CCc1ccc(OCc2ccccc2NC(=O)NCc2ccc(F)cc2)cc1
",4.79248,0.583128158259,2.0152336028399063
"Cn1cc(NC(=O)N(C[C@@H]2CCCO2)C2CCCC2)cn1
",2.3756,0.927173890132,2.8954778388925124
"C[C@@H](CC(=O)N1CCCC[C@H]1CN1CCCC1=O)Cc1ccc(Cl)cc1
",3.9122,0.729649889835,3.035594054210636
"C[C@@H]1OCC[C@H]1C(=O)NC1CCC([NH3+])CC1
",0.0807,0.720499139947,4.184177904960172
"CCCNc1nc(NCCOC)nc2c1cnn2C
",1.2435,0.7414539064390001,2.4088386871142617
"C[C@H]1Oc2ccc(NC(=O)N(C)Cc3ccc(Cl)s3)cc2NC1=O
",3.7848,0.842926150839,2.918633463887563
"Clc1ccc(Cl)c(-c2ccc(CNc3ncn[nH]3)o2)c1
",3.9836,0.73795326363,2.4497643365054973
"Cc1coc(-c2cccc(NC(=O)C=C3CCSCC3)c2)n1
",4.041919999999998,0.837193862443,2.8976627802636803
"O=C(CN1CC(=O)Oc2ccccc21)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
",3.3877,0.360937945151,2.3101223332748653
"Cc1cncc(NC(=O)CCNC(=O)c2ccc3ccccc3c2)c1
",3.30182,0.739300824603,1.9224666207920256
"CC(C)C[C@H](NCc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)nc2sccn12)C(N)=O
",1.6348,0.7325653888570001,3.7450360641237577
"Cc1cccc(C[NH+]2CCCC[C@@H]2c2cn[nH]c2)c1C
",2.33664,0.8825749242219999,4.495634614923702
"O=C1CN([C@@H]2CCCS(=O)(=O)C2)C(=O)[C@@H]2CCCCN12
",-0.2131,0.693475590333,3.3734806645637168
"CN(C[C@H]1CCC[NH+]1C)c1nc(Br)cn2ccnc12
",0.6051,0.915207437469,4.977260424418409
"Cn1cccc(NC(=O)c2cc(F)ccc2Br)c1=O
",2.5392,0.920857222179,2.0294371092049914
"CCCCCOCC[C@@H]1CCC[C@H]1O
",2.7443,0.636915477044,2.937795784534748
"CC[C@@H](c1ccccc1)[S@@](=O)Cc1coc(-c2cccs2)n1
",4.8031,0.6226136483470001,3.530340286798596
"CC[NH2+][C@@H](C)c1ccn(C[C@H]2CSc3ccccc32)c1
",3.0219,0.8869700101700001,4.465328248875956
"CCn1nc(C)c(CN(C)C(=O)c2c([N+](=O)[O-])cnn2C)c1C
",1.43374,0.619038823705,2.6960714249284368
"O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1cnc2ccccc2n1
",1.7521,0.7312314777269999,2.286386316867606
"CN1CCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1
",0.9262,0.8323147484319999,2.175175272386772
"Nc1c(C(=O)Nc2ccc(F)cc2)sc2[nH+]c3cc4c(cc3cc12)OCO4
",3.5709,0.5412729423279999,3.195684541719679
"CCC[C@@H](C[NH3+])c1nc([C@H]2CN(CCC)CCO2)no1
",0.9785,0.8182180701459999,4.052809192614614
"COC(=O)c1cc(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)ccc1Cl
",4.0465,0.456398303917,2.1438126079538016
"O=C(NNC(=O)c1cccc(F)c1)Nc1ccc(OC(F)F)cc1
",2.8936,0.7434839363160001,1.9561519773539668
"C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1nc(C2CC2)n2ccccc12
",4.2299,0.683753058262,3.2454909190755004
"CC(C)C(=O)NCCNC(=O)Cn1c(=S)[nH]c2ccccc2c1=O
",0.94749,0.542673821453,2.2183293074865222
"COc1ccc(-c2c(C)nn3c2NC(=O)[C@@H]3CC(=O)Nc2cccc(C)c2)cc1
",3.69754,0.676392619611,2.9430235271497764
"Cc1cc(C)cc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)c1
",4.00672,0.516933616478,2.7017406969530047
"Cc1ccc(OCc2nc(CC(=O)N3C[C@@H](C)CC[C@@H]3C)cs2)cc1
",4.22002,0.771492303296,2.9794410124840405
"COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)ccc2c1
",3.0907,0.511157076807,2.7882603297478585
"C[C@H](NC(=O)NCc1cc(=O)[nH]c2ccccc12)C(C)(C)c1ccccc1
",3.6936,0.628794405448,2.7792602068464483
"CCCc1[nH]nc(C(=O)N[C@H](C)c2c(C)noc2C)c1N
",2.0402400000000003,0.784157238242,3.232253573942621
"Cc1ccc2c(c1)C[C@H](Cn1ccc([C@H](C)[NH3+])c1)O2
",2.10312,0.902264799145,3.910778373136357
"COc1ccccc1COC1CCN(C(=O)CN(C)c2ccccc2)CC1
",3.3392,0.7379192415960001,2.127402293198968
"C#CCNC(=O)c1ccccc1NC(=O)CCc1nc(-c2ccncc2)no1
",2.0659,0.614585748909,2.3299237839789018
"CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",4.1132,0.627701137972,2.3308929407616223
"COc1ccc(OC)c(-n2c([S-])nc3cc(C(=O)Nc4ccccc4OC)ccc3c2=O)c1
",3.5696,0.337557493107,2.534731864256681
"C[C@H]1CCCC[NH+]1CCCNC(=O)C(=O)NCC#N
",-1.41022,0.343658215717,4.5636087069534845
"C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)Cn2ccnc2)C1
",1.2603,0.840827010011,4.108274896557713
"C[C@@H]([C@@H](C)[NH+](C)Cc1ccc(SC(=O)N(C)C)cc1)S(C)(=O)=O
",1.2966,0.78684462941,4.4606828378894745
"CC(C)(C)c1ccc([C@H]2C[NH+]=C(N)N2CC2CC2)cc1
",1.1461,0.877619807867,3.655654950226881
"[NH3+][C@@H]1CCC/C(=C/c2sccc2Br)C1
",3.0785,0.804236443478,4.4247255796884195
"Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](C)Sc3cc(Cl)ccc3Cl)CC2)no1
",3.55332,0.652947094692,2.819561154833746
"COc1ccc(CNC(=O)c2cc(NC(=O)Cc3ccccc3)n(C)n2)cc1
",2.5399,0.660462303544,1.9808304292780468
"COc1cccc(CN2CCO[C@H](C(N)=[NH2+])C2)n1
",-1.5927,0.527356149271,3.423668723155618
"CCNc1ccc(C(=O)N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc1
",1.01,0.8830645752299998,4.3957382238093485
"CC[C@H](CSC)[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12
",2.5661400000000003,0.829083252079,4.251786632952443
"Cc1ccc([C@@H]2NC(N)=[NH+]c3nc4ccccc4n32)o1
",0.11462,0.600505455987,3.9383437999977993
"Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc(CC#N)cc3)CC2)c(C)o1
",2.95242,0.895805671093,2.250273735117375
"CN1CCO[C@@H](C[NH2+]CC2CCCCCC2)C1
",0.8508,0.751095936161,3.86064749891376
"CC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
",4.1948,0.857361842737,1.6508276850617456
"CC[C@@H](Sc1cccc(C)c1)C(N)=O
",2.35102,0.774210978654,2.5501678671378123
"CN(CC1CC1)C(=O)NCc1ccc(-n2cncn2)cc1
",1.8187,0.917388785065,2.200022081970632
"O=C([O-])c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1)CC3
",0.8261,0.900591113837,2.7365755630658075
"C=CC[NH+]1CCC[C@@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2
",1.226,0.7342275259890001,5.1145422794855335
"O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
",4.7925,0.481395692966,2.0990363765721973
"CC(C)[C@H]1CSC(NCc2ccccn2)=[NH+]1
",0.3792,0.8142984398700001,4.128203720180735
"C[C@H](CCCCl)[NH2+]C[C@H]1CCCO1
",1.1363,0.656789978445,4.570464190015676
"CC[C@H](NC(=O)N(C)CCSC)c1cccc([N+](=O)[O-])c1
",3.0503,0.612962933024,2.890146691351527
"C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
",1.5506,0.665936248919,2.7344134178784003
"N/C(=N/OCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCOC1
",2.4105,0.515299524757,3.0400191815731707
"Cc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccco2)cc1
",3.58352,0.345435198658,2.2188897793445257
"CCOc1cccc(CN(C(=O)[C@H]2CCCC[C@H]2C(=O)NC)C2CC2)c1
",3.1287,0.803809556735,2.99920686428098
"CN(C)C(=O)[C@@H]1CCCN1C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1
",0.3249,0.8382001150830001,3.2351811710756406
"C[NH+](C)Cc1cccc(CNC(=O)C2=Cc3cc(F)ccc3OC2)c1
",1.5624,0.874743947364,3.0892369349848767
"COc1cccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1OC
",2.6277,0.8597835974429999,3.183905314064741
"O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
",4.1786,0.354661987524,2.5566971600472783
"O=C(N/N=C/[C@@H]1CC=CCC1)c1ccc(Br)o1
",3.114,0.522412492591,3.286092415711249
"CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1
",3.2925800000000005,0.902287665555,1.875712023278192
"O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",3.136,0.659783962935,2.657144637482288
"C=CCc1cccc(/C=N/NC(=O)[C@H]2C=C(c3ccccc3)N=N2)c1O
",3.4463,0.466672212721,3.489003329613788
"Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
",2.87014,0.859170631337,1.9769792968483648
"O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)nc1)N1CCCc2ccccc21
",3.4983,0.529888988511,2.4788940685163663
"CC(C)[C@H](NC1Cc2ccccc2C1)c1nc(C2CC2)no1
",3.4011,0.9003724386130001,3.0666286259083133
"CCN(C)C(=O)Nc1cccc(OCC(N)=[NH2+])c1
",-0.3347,0.511372788833,2.681634578268211
"C[NH+](C)Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
",2.1259,0.912124958753,3.5667879516337617
"CC(C)(C)NC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2Cl)CC1
",3.6326,0.623836959991,2.2863175377178298
"CCc1nnc(NC(=O)CS[C@H]2Nc3ccccc3C(=O)N2c2ccccc2)s1
",3.8283,0.60478430241,3.0145289814515714
"O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1C(F)(F)F
",2.9073,0.799832658905,2.0995200913926766
"Cn1ccs/c1=N\C(=O)c1ccccc1F
",1.9668,0.749071477737,2.306099244579101
"COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1Br)CO2
",4.1164,0.7394355575910001,2.2770990050475555
"Cc1cc(C)c(NC(=O)C(=O)N[C@H]2CCC[C@@H](C)C2)c(C)c1
",3.24526,0.8107586666969999,2.856341248337058
"COc1ccnc(N2CCN(C(=O)c3cc(C)ccc3C)CC2)n1
",2.0644400000000003,0.8678598004379999,2.1021898175646783
"COc1ccc([C@H](CNC(=O)C2c3ccccc3Oc3ccccc32)N2CCOCC2)cc1
",4.1225,0.5962607421530001,2.8048319830898816
"C[C@@H](c1ccccc1)S(=O)(=O)Cc1ccc(C#N)cc1
",3.23428,0.852526172711,2.508051283893213
"COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4cc(C)on4)[C@H]3c3ccc(F)cc3)oc12
",3.46212,0.421862280641,3.3400835704117715
"COC(=O)c1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1
",3.3759,0.8278839770890001,2.716744822231064
"CCn1cc([C@@H](O)Cc2c(C)cc(C)cc2C)cn1
",3.10436,0.903141506715,2.8126490558639947
"C=CCOc1ccccc1/C=C1\Oc2ccc(Cl)cc2C1=O
",4.521,0.587866566219,2.2953211593845584
"O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)[NH+]1CCCCCC1)OCCO3
",2.3393,0.614401476024,4.03428065991511
"CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(C)cc43)CC2)cc1
",4.22972,0.655661352257,2.820705317188528
"CC[NH+]1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
",1.3197,0.783318364162,3.4486081433565334
"CCN(C(=O)CCn1c(C)cccc1=O)[C@@H]1CCS(=O)(=O)C1
",0.5824199999999999,0.808164152007,2.9724879665676536
"CC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O)cc1
",4.4821,0.487827927009,1.89173695084901
"NC(=O)NC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCC2
",2.404,0.624551996895,2.4424110500180682
"CC(C)CCO[C@H]1CCC[C@@]([NH2+]C(C)C)(C(N)=O)C1
",1.1876,0.739019388089,4.353977015670294
"CCC[C@]1(C(=O)[O-])CCN(C(=O)Nc2cccnc2C)C1
",1.16402,0.912768178381,3.3021787868422443
"O=C([C@@H]1CCCO1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1
",3.06,0.8213525189219999,2.824454938454528
"O=C1CC[C@@H](C(=O)Nc2ccc3ccccc3c2)N1
",2.0569,0.865316944127,2.342469496961358
"Cc1cc(C[NH+](C)Cc2nnc(C3CC3)n2C)c(C)n1C1CCCCC1
",2.83094,0.85855384309,3.9367572179172665
"c1ccc(N[C@@H]2CCN(c3cc(-n4cccn4)ccn3)C2)cc1
",2.9581,0.7971691988959999,2.6859458539266363
"CCC[C@@H]1CN(C(=O)CSc2nncn2C)CCO1
",0.9347,0.764127825895,2.9406007323925945
"CS[C@H]1CCC[C@@H]1NC(=O)NC[C@H](O)c1cccc(C(F)(F)F)c1
",3.3221,0.73953028769,3.487309575199365
"CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2
",3.20342,0.4962871298800001,3.3289763140488113
"CC(C)c1nc(NC(=O)N[C@H](C)c2c(F)cccc2Cl)n(C)n1
",3.6137,0.870547890109,3.1170674096500166
"O=C(CCCNC(=O)NOC1CCCC1)NC1CC1
",1.2186,0.485827492206,2.424230994806569
"CC[C@@H]([NH3+])c1ccccc1O[C@@H]1CCO[C@]2(CCOC2)C1
",2.0965,0.928103419132,4.681437826885075
"CC[C@@H](NS(=O)(=O)C1CCOCC1)c1ccc(OC)cc1
",2.2447,0.8766699522660001,2.7283915414167184
"COC(=O)c1ccc(C)c(NC(=O)c2ccc[nH]2)c1
",2.36202,0.830771047429,1.9575737621021683
"CCC[C@H](NC(=O)/C=C/c1ccc(Br)s1)C(=O)OC
",2.9817,0.6301108507600001,2.8543499434379576
"NC(=O)c1ccsc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
",0.7765,0.568823573805,2.24347673106879
"C[C@H](NC(=O)[C@H]1CCO[C@H]1C)C(c1ccccc1)c1ccccc1
",3.7482,0.883506959383,3.2322817551932843
"CC(=O)Nc1ncc(S(=O)(=O)NCCc2ccccc2)s1
",1.6225,0.851879792587,2.1051627860123516
"Cc1cc(NC[C@@H]2COCCO2)ccc1[N+](=O)[O-]
",1.73052,0.657200366407,2.790611709580956
"CNC(=O)c1ccc(NC(=O)N(C)C2CCC(C)CC2)cc1
",3.0886,0.8900047315459999,2.0330423988008803
"COC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(N)=O
",-0.4429,0.7219200835770001,2.721112074662424
"Cl[C@H](CC[C@H]1CCOC2(CCC2)C1)c1ccccc1
",5.096,0.668879185883,3.681474870629143
"Cc1ccccc1C(=O)N1C[C@H](C)C(=O)Nc2ccccc21
",3.23002,0.8638129238050001,2.5497686117289446
"CCOC[C@@H]1CC[NH+]([C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)C1
",-0.9599,0.696071894181,4.649517638095898
"COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(F)c(C)c1
",2.59732,0.839752754573,2.8279024930148324
"CC(C)CS(=O)(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1
",2.4495,0.768887055376,2.190492244549459
"CC(C)(CNC(=O)C(=O)Nc1ccc2c(c1)C(=O)CCC2)c1cccs1
",3.2996,0.796994512266,2.6243506696533334
"Cc1n[nH]c(C)c1CCC(=O)N(C)CCOc1ccc(F)cc1
",2.63564,0.850478932266,2.22504722489691
"CCN1C(=O)N(CC)[C@@H]2[C@@H]1NC(=O)N2CCCC(=O)[O-]
",-1.0287,0.708411278197,4.2201811224391745
"CC(C)C[NH+](CC(N)=O)Cc1ccc(F)c(Cl)c1
",1.0053,0.809595566902,4.019300227680504
"O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl
",1.5043,0.935875359033,2.1688184527340955
"CC1(C)C[C@@H]1C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1
",1.4638,0.8294819200210001,3.852879142260836
"CCc1cc(CC2(c3ccc(F)cc3)C[NH2+]C2)n(CC)n1
",1.662,0.899360072603,3.317466306220957
"C[C@H](OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1)C(=O)Nc1ccc(N2CCOCC2)cc1
",0.2538,0.75153974266,4.007511831439092
"NC(=O)CN(C(=O)CCCn1ccnn1)C1CCCC1
",0.3148,0.794998119725,2.5809117468084413
"O=C(CCCCl)Nc1nnc(-c2ccc(Cl)cc2Cl)s1
",4.4694,0.774351876675,2.204971839347481
"CC1(C)NC(=O)N(CCCOc2ccccc2-c2ccccc2)C1=O
",3.4529,0.634365735396,2.0232547031322223
"Cc1nc(CNC(=O)[C@@]2(C)CC2(Cl)Cl)no1
",1.57812,0.84892435491,3.2794647330808777
"CCOC[C@H](O)CN1CCN(C(=O)Nc2cccc(C#N)c2)CC1
",1.1051799999999998,0.8250497130750001,2.6157118930089247
"CCn1nc(C)c2nc(CCl)n([C@H]3C[C@@H]3C)c21
",2.88082,0.781610499473,3.7838324663018947
"N#CC1=C(C#N)[C@@H]2C(=CC3=C(CCCC3)[C@@H]2c2ccccc2F)N=C1[NH-]
",5.10166,0.681843502913,4.378283659200242
"c1cnc2nc(CN3CCOC[C@@H]3C3CC3)cn2c1
",1.3401,0.842153541291,3.2364558605977223
"CC(C)(C)c1n[nH]c(SCc2nc(-c3cccc(-n4cccc4)c3)no2)n1
",4.2352,0.500503278781,2.8317454884652413
"Fc1ccccc1[C@H]1CC[NH2+]1
",0.8339,0.623377349055,3.796303903494504
"Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1
",0.96234,0.6338663252310001,2.6586837249400297
"CCCC[N+]1=C2SCCCN2C[C@@]1(O)c1ccc(OC)cc1
",2.4614,0.8447858927580001,3.5476000544797417
"Cn1nc(CC(=O)OCc2cc(-c3cccs3)on2)c2ccccc2c1=O
",2.9359,0.4896657716740001,2.493970340536245
"O=C(CCc1nc2ccccc2[nH]c1=O)NCc1cccnc1
",1.5671,0.7554360949050001,2.077403148404376
"O=C(c1ccc(F)cc1F)N1CCc2nc3ncccc3cc2C1
",3.1065,0.6817347090899999,2.349119091615435
"O=C(NNc1ncccn1)c1ccccc1O
",0.9391,0.692955581919,2.0466844782298814
"O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CN(Cc2ccccc2)CCO1
",1.5018,0.745657782244,2.6872892250650717
"CCOc1cccc2c1CC[C@H]2NC(=O)N[C@H](C)c1cnn(C)c1
",2.8665,0.879912805201,3.099079201927651
"N/C(=N/O)c1ccc(Sc2cccc(F)c2)c(F)c1
",3.2105,0.386696726225,2.3008826155129083
"C[C@@H](C(=O)NC1CCCCCC1)S(=O)(=O)Cc1ccccc1C(F)(F)F
",3.8477,0.751315671391,2.763900924413356
"C=CCNC(=O)CN1CCO[C@H](c2ccccc2F)C1
",1.5012,0.837995353697,2.7288204857439955
"COc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-]
",2.248,0.561311978895,2.27289689377509
"CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12
",1.0085,0.659039479799,4.585632989530944
"Cc1nc(CN(C)c2cccc(C(N)=[NH2+])c2)sc1C
",0.86074,0.652244349863,3.04495663583221
"COc1ccccc1N1C[C@@H](C(=O)N2CCC[C@@H]2c2ccc[nH]2)CC1=O
",2.7399,0.914336589474,3.1146447652293467
"Cc1nc(N2CCC([NH+]3CCSCC3)CC2)c2nc(C)oc2n1
",0.83514,0.8919922980439999,4.158738395247083
"Cn1cc[nH+]c1[C@H](Nc1nc2ccccn2c1[N+](=O)[O-])c1ccc(F)cc1
",2.7357,0.431434026863,3.874394866923215
"CC(C)C1CCC(C#N)(C2(O)CC[NH+](C(C)C)CC2)CC1
",2.16078,0.840367947923,4.430045239865368
"COc1ccc2c(c1)OC[C@]1(C(=O)[O-])C[NH+](Cc3cc(C(C)(C)C)n[nH]3)C[C@H]21
",0.0268,0.7965857462,4.965652148039841
"CC(=O)N1CCc2cc(C(=O)Nc3cccc(OCC(N)=O)c3)ccc21
",1.712,0.8608588343089999,2.035058361961026
"CCc1ccc(C[C@H]([NH3+])[C@H]2CN(C)CCO2)cc1
",0.7326,0.869080585406,3.616617706282488
"Cn1cncc1[C@H]1CC[NH2+]C[C@@H]1Cc1ccccc1
",1.3297,0.8928940916500001,4.234412713795699
"CC1CCN(S(=O)(=O)c2ccc3c(ccn3CC(=O)[O-])c2)CC1
",0.8118,0.841174897164,2.6157770325892185
"CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1CS(C)(=O)=O
",3.9576,0.8177745138429999,3.0630659599061296
"CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1Br
",3.1439,0.8965655063510001,2.5028222515721072
"Brc1cccc2c1CN(CC[NH+]1CCCC1)CC2
",1.4859,0.897364026523,3.8546342939164435
"Cc1ccc(N2C(=O)C[C@H](NCc3cccc(F)c3)C2=O)cc1
",2.55582,0.881038498061,2.405239766970116
"O=C(C1CC[NH+](CC2CCCCC2)CC1)N1CCN(c2ccccc2)CC1
",2.2104,0.8825753580429999,3.07444500029956
"CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]CCC[NH+]2CCCC2)C1
",-1.0256,0.646455851077,5.800383501341486
"CCOC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccc(C)cc12
",2.85822,0.584272278168,2.9273576936148
"CCC1(CC)C[NH+](Cc2ccccc2)CO1
",1.618,0.820852186,4.209929138240935
"COc1ccccc1/C=C/CN1CC[C@@H]2CC[C@H](C1)[NH+]2C(C)C
",2.2384,0.899526968047,5.036224295473342
"CNC(=O)[C@@H]1CC=CC[C@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
",3.5438,0.7803416313629999,2.910440598550453
"CC(=O)Nc1ccc(C)cc1NC(=O)COc1ccccc1C
",3.2793400000000004,0.8750561493060001,1.7660818402815277
"CCn1cc(CNC(=O)[C@@]2(C)Sc3ccccc3NC2=O)cn1
",2.0223,0.845246507614,3.0547671042482225
"CN[C@@H](C[NH+]1CCCC1)C1CC[NH+](C)CC1
",-1.8222,0.54866628945,6.082169940916519
"CCCNC(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",1.9154,0.852011243729,2.215886534992558
"O=C(Cn1ncc2c1-c1ccoc1CC2)NCc1ccccc1Cl
",3.2115,0.780267088876,2.5654626940999083
"O=C(Nc1cc(Cl)ccc1Cl)c1csc(-c2cnccn2)n1
",4.1592,0.7396235304209999,2.1965717088351084
"COc1ccccc1-c1noc(-c2ccc(=O)[nH]c2)n1
",2.1005,0.790242932726,2.197208103083746
"Cc1cccc(N2CCN(CC(=O)Nc3cc(F)ccc3C)C[C@@H]2C)c1
",3.59174,0.88766778286,2.4838499471058846
"Cc1ccn(-c2ccc(NCCc3ccccn3)nn2)n1
",2.02032,0.7778694068950001,2.4242944889185214
"COc1ccc2c(c1)OCC(C(=O)NC[C@@](C)(O)c1ccc(F)cc1)=C2
",2.634,0.860435078705,2.9367671230805965
"CCCCc1ccc(CC(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)cc1
",1.5211,0.778411934355,2.0992140185181825
"N#C[C@H]1C(=S)N=C(c2ccc(F)cc2)C=C1c1ccccc1
",4.1791800000000014,0.7498573529699999,3.137894559974248
"CCS(=O)(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C
",-0.1565,0.709329331709,4.041686030197134
"Cc1ccnc(NC(=O)c2ccc(C)cc2N)c1
",2.53294,0.7924396331829999,1.9240154259919144
"O=C(Nc1cccnc1N1CCCC1)[C@H]1CCCN(C(=O)C2CC2)C1
",2.2689,0.9133906377299998,2.5839773840190787
"O=C(Nc1c[nH]ccc1=O)c1cc(Cl)ccc1[N+](=O)[O-]
",2.1888,0.670076723923,2.3805639072795497
"O=C(c1c[nH]nc1-c1ccccc1F)N1CCC[C@H]([NH+]2CCCC2)C1
",1.4991,0.8959787805580001,4.20942258949853
"COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
",3.4411,0.7862482042450001,1.8915365831241997
"C=CC[C@]1(C)C(=O)CC[C@@]23COC[C@@H]2CCC[C@H]13
",3.3646,0.687069655536,4.988381036851643
"Cn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1=O
",1.2167,0.704888215318,3.0631413464534063
"Cc1cc(N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)cc(C)[nH+]1
",2.92174,0.832986866335,4.223825003085024
"Cc1ccc(S(=O)(=O)N2CCOC[C@H]2c2c(C)n[nH]c2C)c(Br)c1
",2.85966,0.832156673945,3.2408044063779085
"COC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1Cl
",4.6858,0.620430337736,2.3089063606926032
"CC(C)CCN(C(=O)c1cccc(N)n1)C1CCCC1
",3.0947,0.8867561165539999,2.3323762349518784
"Cc1cccc(C2=CC[NH+](Cn3ncn(C)c3=O)CC2)c1
",0.21992,0.8982580224500001,4.255838999043835
"O=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccc(Cl)s2)CC1
",2.9097,0.725348596964,2.1628901963243674
"Cc1cc2occ(CC(=O)NCc3ccc([S@@](C)=O)cc3)c2cc1C
",3.64594,0.7399349685519999,2.8250534279751225
"Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(Cl)cc1)CC(O)=N2
",3.32812,0.851130546451,3.7439630833709
"C[NH2+][C@H]1CC(C)(C)c2cc3c(cc21)OC[C@H](C)CO3
",2.0095,0.844220879332,4.347198547301812
"Cc1ccc(N2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NC2CCCC2)cc1C
",4.84284,0.6145336899539999,3.1896599105257786
"COc1ccccc1S(=O)(=O)[N-]c1nc(-c2ccco2)cs1
",3.8058,0.686185244213,3.134712368175768
"C[C@@H]1CCC[C@@H](n2ccc3nc4ccn(CCc5ccccc5)c(=O)c4cc3c2=O)[C@@H]1C
",4.9513,0.4146927179810001,3.429946981224621
"Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCn1cccn1
",4.23722,0.549224917875,2.8537475399518972
"Cc1cc2nnc(S[C@@H](C)C#N)n2c2ccccc12
",3.1951,0.65977806351,2.9021673990592607
"Cn1c(=O)n(C)c2c(N=[N+]=[N-])ncc([N+](=O)[O-])c21
",1.122,0.262389740225,3.39573754137653
"COc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1
",4.497,0.643808896802,2.7471613990339905
"C[C@H]1C[C@@H](C)CN(C(=O)c2cc3ccccc3s2)C1
",4.0194,0.740757033299,2.8040681167261017
"C[C@@H](CCOc1ccccc1)C(=O)N1CCC(OC2CCCCC2)CC1
",4.4319,0.691635479672,2.7012712243506325
"COc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)cc1
",4.5823,0.520224225464,2.192524313099719
"COc1ccc([C@@H]2C[C@H]3CN(CCc4ccccc4)C(=O)[C@]34CCC[NH+]24)c(F)c1
",2.3977,0.8439802219470001,4.874238547894851
"CCc1onc(C)c1NC(=O)[C@@H]1C[C@H]1c1cccc2ccccc12
",4.44082,0.7395962299400001,3.1527150764112233
"Cc1cc(C)c(C#N)c(SCC#N)n1
",2.1858,0.69320535743,2.6502413144370767
"O=C(COc1ccccc1)Nc1nc(-c2ccc(Br)cc2)ns1
",3.9851,0.690832480361,1.9938695089095404
"C[C@H](NC(=O)NC[C@H](O)C(C)(C)C)C(=O)N1CCCC[C@@H]1C
",1.4821,0.742349456868,3.36457936639948
"CC(=O)NC1(/C(N)=N/O)CCCCC1
",0.5718,0.267844035817,2.6826230958135953
"COc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1OC
",4.5315,0.753510274419,1.8354747620319785
"CNc1ccc(CN2CC[C@@H](CN3CCOCC3)C2)cc1[N+](=O)[O-]
",1.7906,0.63618951177,2.7262455739060325
"CCn1cc(C[NH+]2CC[C@@]3(CCCN(Cc4cccc(OC)c4)C3=O)C2)c(C)n1
",1.81762,0.8146101348579999,4.546171472098764
"CNC(=O)NCC(=O)N[C@H]1CCc2c(F)cccc21
",0.8582,0.770107365572,2.7012190681448907
"CN(C)C(=O)c1ccc(CNC(=O)N2CCC[C@H](O)C2)cc1
",1.0547,0.888575427332,2.4361068820783736
"C[C@@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@@H](C)S1
",3.30228,0.7837902508840001,3.60154009679815
"O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12)c1ccccc1
",4.0662,0.407027072765,3.0623044383136326
"CC(C)C[NH+]1CCC(NC(=O)NCCS(=O)(=O)c2ccccc2)CC1
",0.4628,0.667829268514,3.3609074999129067
"COc1cccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)[O-])c1
",0.1381,0.792584552959,2.8237358474428724
"CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1[C@H](C)CCC2
",5.1785,0.390873439589,2.890176150047557
"C[C@H]1C[C@@H]([NH2+]C[C@H](O)C2CCCC2)c2ccccc2S1
",2.7265,0.8906957784020001,4.379643157389307
"CCC[NH+](Cc1cnc(NCC)s1)C1CC1
",1.5322,0.763873720283,4.542608469344613
"Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C2CC2)c1C
",4.70434,0.716031159549,3.008920940543555
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(-c4cc(Cl)ccc4Cl)o3)C2)cc1
",4.39122,0.5391071392629999,2.7824217363922177
"O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCC[C@H]2CCC[C@H]21
",3.9776,0.6461448070100001,3.2707211168636885
"C[C@H]1CCC[C@@H](CCNC(=O)c2c(F)cc(Br)cc2F)C1
",4.6735,0.793719454574,3.012077824579817
"C[C@@H](C(=O)NCC1CCC(C)(C)CC1)n1cccn1
",2.7767,0.902351458398,2.9690794455033824
"O=C1COc2ccc(C(=O)Oc3ccccc3F)cc2N1
",2.3758,0.6804948877079999,2.0718459281244783
"O=C(/C=C/c1ccc(F)cc1)NC(=S)NCCc1ccccc1
",3.0723,0.646767888063,1.9296705422046043
"O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCCCO1
",3.4027,0.785258491027,2.607822882165234
"Cc1ccoc1C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1
",3.76222,0.62655970795,3.2711535455978757
"CS[C@@H]1CC[C@@H](NC(=O)COc2cc(Cl)ccc2Cl)C1
",3.7725,0.864302684172,3.051799895332948
"CC(=O)N[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(Cl)cc1
",3.76262,0.574933648359,2.4521947488987283
"CSc1cccc(NC(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1
",4.2911,0.757981459821,2.3668796373060967
"Nc1ccc2c(c1)C[NH+](CC1CCCCC1)C2
",1.7476,0.75200184735,4.0681985758368375
"COc1ccc(N2C(=O)C(=O)[C@H]2c2ccc(C)cc2)cc1
",2.66062,0.639198314169,2.3720009286396646
"CCC[NH2+][C@H](Cc1cnn(CC)c1)c1ncc[nH]1
",0.8833,0.7756091515629999,4.274007550165711
"COC1CC[NH+]([C@@H]2CCC(C)(C)[C@H]2O)CC1
",0.2296,0.726669355094,5.117464967897235
"COc1cccc([C@H](CO)NC(=O)[C@@H](C)NC(=O)c2cccs2)c1
",1.7248,0.7164680894,2.8053246905478972
"O=[P@]([O-])(Oc1ccccc1)O[C@@H](c1ccccc1)C(F)(F)C(F)(F)F
",4.4893,0.52283193756,3.543798312847306
"COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1cccc(Cl)c1
",4.09468,0.749323143452,3.1504261752278704
"Cc1ccc2c(c1)N(C(=O)c1ccc(Cl)c(N3CCNC3=O)c1)CC2
",3.38092,0.880006110759,2.3480367183001523
"CCOc1ccc(CC(=O)N2CCC[C@@H]2c2ncc3c(n2)CC[NH2+]C3)cc1
",1.401,0.876240622609,3.650210727012493
"Cc1ccc([C@@H]([NH3+])c2n[nH]c(Cn3cncn3)n2)cc1
",0.08422,0.72005301382,3.6235156832869233
"Cc1ccccc1COC1CCN(C(=O)C(=O)Nc2ccc(N(C)C)nc2)CC1
",2.60232,0.78446407192,2.4191667976938334
"[NH3+][C@H]1CC[C@@H](OCc2ccc([N+](=O)[O-])c(F)c2)C1
",1.4135,0.658955274584,3.755688855603755
"CC(C)CNC(=O)C1([NH2+]Cc2nnnn2C2CC2)CCCC1
",0.1564,0.7699292381980001,3.654793084233903
"C[C@H]1C[NH+](C)CC[C@@H]1NC[C@@H](C)Oc1ccccc1
",0.9666,0.839529581671,4.422889462348748
"CCS(=O)(=O)N1CCC(NC(=O)C2CCC2)CC1
",0.7168,0.835250526434,2.1060188796810837
"Cc1csc([C@@H](C)NC(=O)N[C@@H](C)Cc2c(C)nn(C)c2C)n1
",2.79326,0.8769427273229999,3.297251832858628
"[NH3+][C@@H](c1ccc(Br)o1)[C@@H]1CCCc2ccccc21
",3.4452,0.8877698253440001,3.693415565662927
"CN1/C(=C\C=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)C(C)(C)c2ccccc21
",2.2247,0.648167736382,3.283113329613789
"CCOC(=O)C1=C(C)N=C(C)[C@H]1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@H]2C)CC1
",2.6862,0.6102878351609999,3.560155682110551
"O=C1CCCN1C[C@@H](O)C[NH+]1CC[C@@H](CSc2ccccc2)C1
",0.6668,0.732928350158,4.429889887258017
"Cn1ncc(N)c1NC(=O)[C@H]1CCCS1
",0.8364,0.7957583430930001,3.4581724534595395
"Cc1cc2[nH]ccc2[nH+]c1C(=O)[O-]
",-0.34608,0.668208250808,4.5366205192395945
"Fc1cccc(CNc2ccc(CCn3nnc(-c4ccccc4)n3)cc2)c1
",4.334,0.5018694562839999,2.0678457281659064
"COCc1ccc(C[NH+]2CCC[C@H](N3CCNC3=O)C2)cc1
",0.4055,0.845229540345,4.186444613721674
"Cc1ccccc1C(=O)NCCC(=O)OCc1scnc1C
",2.62324,0.828819022697,2.2067824142587185
"CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C(N)=O)CC2)cc1
",1.2899,0.657037411415,2.289759023357327
"C[C@H](NC(=O)c1ncccc1C(F)(F)F)c1nc2ccccc2[nH]1
",3.4677,0.7537095597460001,2.779153096493763
"C[NH+]1CCN(c2nc3ccc(NC(=O)c4ccc(Br)cc4)cc3s2)CC1
",2.6458,0.667063268736,3.0299802586944296
"C[C@H](CC(=O)Nc1ccc(C#N)cn1)Cc1ccc(Cl)cc1
",3.81408,0.884274801971,2.559096899570136
"N#Cc1c(NC(=O)c2ccccc2OC(F)F)sc2c1CCC2
",3.962180000000001,0.888667238081,2.260635867648391
"Cc1noc(C)c1C[C@H](C)NC(=O)NCc1cccc(C(F)(F)F)c1
",3.74064,0.833798728143,2.7405665242905712
"C[C@H]1CC(=O)N(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1=O
",1.8557,0.6728213477689999,2.816397894140147
"N#C/C(C(=O)NC1CCCC1)=C(/[O-])c1csc(-c2ccccc2)n1
",2.46388,0.526410535191,2.7627538742241335
"Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)c2ccccn2)c1C
",4.44974,0.620921951901,2.091062225574285
"CCOc1ccccc1[C@H]1CC(C(=O)[O-])=Nc2c(C(=O)Nc3ccccc3)cnn21
",2.3496,0.680247122799,3.1733298764661364
"O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1N=C(C(F)F)C[C@@]1(O)C(F)F
",3.2398,0.709009147896,3.8748374859719057
"COc1c(NC(=O)/C=C/c2cnc(C(C)(C)C)s2)c(C)nn1C
",3.14302,0.860388905379,2.9926963486562155
"Cc1ccc(C(N)=[NH2+])c(N(C)C2CCC(C)(C)CC2)c1
",1.86442,0.6570462642589999,3.0864157953914386
"C/C=C1\CC[C@@H]2[NH+](CC[C@]34c5cc(O)ccc5N(C)[C@]23OC[C@@H]4C(=O)OC)C1
",0.9928,0.565672631673,5.462456111406129
"COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C)no1
",3.54142,0.915708658265,2.06805414674796
"COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1Cl
",3.4797,0.535031654101,2.3730288124045793
"CC1=C[C@H](C(=O)N/N=C/c2cccc(O)c2)N=N1
",1.5805,0.6299322882630001,3.561253338540233
"CCCCc1[nH]cc(CN2CCC([NH+]3CCC(C(=O)N4CCOCC4)CC3)CC2)[nH+]1
",0.2895,0.6833238085430001,4.3050184383325965
"Cc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O
",2.13092,0.830472296721,1.869219630862416
"COc1ccccc1-c1cc(=O)[nH]c(N2CCN(c3ccc(F)cc3)CC2)n1
",2.9112,0.747786595429,2.277482758337877
"O=c1cc(CSc2cccc(Br)c2)nc2ccccn12
",3.7493,0.6573830359699999,2.2261155301394493
"CC(=O)NCCSc1cc(Cl)ccc1N
",2.1504,0.486553614821,2.188685464019676
"Cc1cccc(OC[C@@H](O)Cn2cnc(C3CCC3)cc2=O)c1
",2.25912,0.890017842155,2.8256494711121274
"CC(C)[C@@H](O)[C@@H](C)c1ccc(N(C)C)cc1
",2.873,0.838269836215,2.8982350478173164
"C[C@H](NC(=O)[C@H](C)c1cccs1)c1ccccc1C(F)(F)F
",4.7478,0.824516896449,3.0146420175678275
"Cc1cc(NC(=O)[C@@H](C)[NH+]2CCC[C@@H]2c2cccs2)no1
",1.79152,0.911684251022,4.5809143776555015
"Cc1nc(Oc2cccc(C(N)=O)c2)c2c(CC(C)C)csc2n1
",4.08942,0.7296806915109999,2.518737740844209
"CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)cnc3ccccc32)C1
",1.1982,0.788838409644,2.6122687166301297
"CCN(C(=O)[C@@H](C)c1cccs1)c1cc(C)ccc1C
",4.52154,0.773799495836,2.844549775401706
"CCCN[C@@]1(C#N)CC[C@@H](N(C)CCS(C)(=O)=O)C1
",0.77728,0.761164063351,3.8326258844485754
"CNC(=O)C(C)(C)CNC(=O)N1CCc2cc(C)ccc21
",1.83932,0.897630550104,2.515654146747959
"CCc1ccc(CNC(=O)CCn2c(=O)c(C)nc3cc(C)c(C)cc32)cc1
",3.59066,0.696176948996,2.1548797340117734
"Cc1ccc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
",1.4594200000000002,0.647216164191,2.741464889644577
"ClC1=NC=N[C@H]2[C@H]1N=C1CCCN12
",0.8682,0.575661524787,4.7991578435882785
"CCOc1cc(/C=C/C(=O)N2CCC[C@@H](CNC(C)=O)C2)cc(Cl)c1OC
",3.1352,0.711579724157,2.7985201096804584
"Cc1cc([O-])nc(S[C@@]23CN4C[C@@H](C[NH+](C4)C2)C3=O)n1
",-1.93998,0.679233762098,6.909926558618488
"CC[C@H](NC(=O)N[C@@H](C)c1ccncc1)c1ccc2c(c1)OCCO2
",3.3643,0.857919431878,2.9739902811730983
"COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(F)cc1Cl
",4.25192,0.668523916949,2.2977775663867384
"C=CCn1c(SCc2cc(=O)oc3cc(CC)c(Cl)cc23)nnc1C1CC1
",4.956,0.304515947519,2.6805721156841766
"CCOC(=O)CC[C@@H](C)NC(=O)N1C[C@@H](C)C[C@H](C)C1
",2.4057,0.788871985972,3.136191167999385
"O=C1NCCN(Cc2cccc3c2OCCCO3)[C@@H]1c1ccccc1
",2.521,0.932923348186,2.856794639736334
"Cc1ccc(-c2oc3ccccc3c(=O)c2O[C@H](C)C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1
",4.95166,0.391531446798,2.8972378458301002
"COc1ccc2c(c1)CCC[C@H]2C/C([O-])=N/S(=O)(=O)c1c(C)noc1C
",2.25774,0.585803541586,3.5065710219214785
"COc1cc(F)cc(CNC(=O)N[C@@H]2CC[NH+](C)[C@H]2c2ccc(F)cc2)c1
",1.8009,0.7507593671770001,3.9912082170370624
"Cc1cccc(/N=C\c2c(O)[nH]c3ccccc23)n1
",3.32752,0.673747082192,2.7105971952727685
"CC(C)(C)[C@@H](NC(=O)NNC(=O)[C@@H]1CCCO1)c1ccccc1
",2.2832,0.749294498558,3.0717451641241365
"CC(C)(CNC(=O)N1C[C@H]2CCCC[C@@H]2C1)[NH+]1CCCCC1
",1.6654,0.82414738964,4.3760099296557415
"COC[C@@H](C)NC(=O)CN1CCCC[C@@H]1C(=O)OC
",0.165,0.715805681188,2.8570431660357656
"Cc1noc([C@@H]2CCCN2C(=O)c2sc(C)nc2C)n1
",2.42866,0.8496079026629999,2.942029305871236
"CCCNC(=O)C1CCN(C(=O)NCc2cc(F)cc(OC)c2)CC1
",2.2821,0.8275644675399999,2.051488598814004
"C[NH+](CC(=O)Nc1ccccc1Br)CC(=O)N1CCN(Cc2ccccc2F)CC1
",1.3858,0.639564661705,3.2894719452865084
"CCC[C@H](NC(=O)c1cncc(Br)c1)C(=O)OC
",1.9156,0.848030530961,2.5469304278374896
"COc1cccc(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCc2cnc(C)cn2)c1
",-0.61658,0.616304905602,4.1334348588898875
"CCCOc1cc(C)ccc1CNC(=O)Cc1ccc[nH]1
",2.97082,0.8138825107790001,2.2636428512014
"C[C@H]1CN(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)O)C[C@@H](C)O1
",-2.5707,0.606874377898,4.101455762715049
"Cc1ccc(-c2nc3sc(N(C)CC(=O)N4CCOCC4)nn3c2NC(C)(C)C)cc1
",3.27162,0.6428274378800001,2.7714495921965625
"Cc1ccc(C(=O)NCCNc2nc(C)nc3c2c(C)nn3-c2ccccc2Cl)cc1
",4.23606,0.425499872155,2.330297060245753
"Cc1ncccc1NC(=O)NCc1csc(C(C)(C)C)n1
",3.46572,0.892463797686,2.4314791641987483
"C#CCn1cc(CN(C)C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cn1
",1.3643,0.788685308097,3.247294121514776
"O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1cccc(Br)c1
",3.9563,0.6994267653749999,2.573448741802141
"COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)nn1
",2.3636,0.924240394969,2.0368570054074127
"C[NH2+][C@@](C)(CCCCN1C[C@H]2CCC[NH+]2C[C@@H]1C)C(=O)[O-]
",-2.3901,0.545898733234,6.070648507072492
"CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)CN3C(=O)CCC3=O)ccc12
",1.9131,0.8265991460780001,2.400027322616424
"CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)cc2)CC1
",1.3605,0.7575754484620001,4.78678811611322
"C[C@@H](NCC(=O)Nc1ccc(Cl)cc1)c1ccccc1Cl
",4.2827,0.826723229331,2.1340958438939026
"O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)CC1)c1ccc(Cl)cc1
",3.6778,0.277675353288,4.639322425667999
"O=C(c1occc1Br)N1CCSC[C@H]1c1ccccc1
",3.9724,0.7916405438330001,3.0286085214832106
"Cn1ccc([C@H](NC(=O)c2ccnc(OC(C)(C)C)c2)C(F)(F)F)c1
",3.6308,0.887527232484,3.341429852446174
"CCN(C(=O)Nc1c(C)cccc1C(=O)N1CCCC1)C1CCCCC1
",4.41752,0.830068230504,2.1697945622287342
"CCCCn1c([O-])c(C(=O)N/N=C/c2cccc(F)c2)c(=O)c2ccccc21
",2.7782,0.523855702171,2.6547865125302383
"OCc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1
",3.4159,0.761728919426,2.2561195509532617
"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)[C@@H]1CCS(=O)(=O)C1
",-1.3955,0.7070673182189999,4.82364869929647
"CCc1nc(N2CCC3(CC2)CC(=O)N(C/C=C/c2ccccc2)C3)no1
",3.1643,0.8018740569699999,3.3209334144516363
"C[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1
",2.589,0.5092487866650001,2.384858228508577
"C[C@@H]1CN(C(=O)C[C@H]2Oc3ccccc3NC2=O)C[C@@H](C)O1
",1.412,0.906196348663,3.3553034444349037
"Cc1ccc(-c2cnc(C[NH2+]C[C@H]3C[C@@H]4C=C[C@H]3C4)s2)s1
",3.45562,0.823031553445,5.3605263382847115
"CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccccc2[N+](=O)[O-])C1
",1.2581,0.6410582268899999,4.099586269893367
"COc1ccc(CCNC(=O)[C@@H]2CCCN(C3=NC=NC4=NC=N[C@@H]43)C2)cc1
",1.3153,0.844432170253,3.709718024931164
"C[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc(C#N)cc2)CN1c1ccccc1
",2.28038,0.835143349731,2.9230266945432763
"Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCC(C)CC3)c2)c1
",3.97634,0.8343119028880001,1.94567550029956
"CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)C(=O)C1
",2.9801,0.783398691696,2.5904149502268807
"CCn1ncnc1CN1CCC(OCCC[NH3+])CC1
",-0.08900000000000001,0.723159880871,3.0801535589091324
"CC(C)OC(=O)N1CCC([NH2+][C@@H](C)CC(=O)Nc2cccc(F)c2)CC1
",2.1156,0.8128707850779999,3.4923825603830188
"CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",1.2465,0.637926312499,3.7900278185495098
"O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
",2.8833,0.610986190964,2.476755584002729
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)Cc1[nH+]ccn1C
",-1.2306,0.74285556331,5.734520888702805
"Cc1cc(C)c(NC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)c(C)c1
",3.79956,0.526536070573,2.2749311755953343
"CCC[NH2+][C@H](CC(C)C)C1(N2CCOCC2)CCCC1
",2.0195,0.778153271046,4.2523225100354916
"Nc1ncc(COc2cccc(F)c2)s1
",2.4434,0.870386285139,2.1983688969792308
"C[C@@H](Oc1ccccc1)C(=O)Nc1cc(F)c(F)cc1Cl
",4.0242,0.8349099259970001,2.2206199009006
"Nc1ccc(Br)cc1C(=O)OCC(=O)C1=NC=CC1
",2.1156,0.682202967679,2.828739799838015
"COc1ccccc1CC(=O)Nc1ccccc1C[NH+](C)C
",1.5209,0.8572134133020001,2.6174325383281967
"C[NH+]1CCC(=N/N=c2/nc(N3CCCCC3)nc(N3CCCCC3)[nH]2)CC1
",0.3505,0.7667109701829999,3.984549231068791
"C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCS(=O)(=O)CC1
",2.787,0.815862758213,2.7935416779341167
"CCOc1ccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4cc(C)ccc4[nH+]3)C2)cc1
",3.22192,0.665019437214,3.408659750682342
"CCCc1noc(C[NH+](C)C2CCN(CCC)CC2)n1
",0.9112,0.819035562299,3.986816437160998
"O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",4.1038,0.750523077441,1.9045679319424345
"C=CCn1c(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1C1CC1
",4.38606,0.5554652066669999,2.846422051173919
"COc1ccc2cc([C@H](C)C(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)ccc2c1
",4.8092,0.443902435024,2.8345386374397066
"O[C@H](C[NH2+]C1CCCC1)c1ccccc1F
",1.3651,0.804493491213,3.7716020479399313
"c1ccc(Cn2nc(C[NH2+]C3CC3)c(-c3ccccc3)n2)cc1
",2.2192,0.760916965801,3.012073935869763
"Cc1ccc(Cl)cc1NC(=O)Cn1ncn2c(C)c(C(=O)NCc3ccccc3)c(C)c2c1=O
",3.64336,0.431071825549,2.49083825841492
"COc1ccc(C[S@@](=O)Cc2ccccc2Cl)cc1Br
",4.56,0.7339461243800001,2.6395823278492583
"CCCN1C(=O)CO[C@H](C(=O)[O-])[C@@H]1c1c[nH+]cn1C1CC1
",-0.9345,0.735479651628,4.901352095136849
"Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2
",3.32094,0.912182527998,2.014010301119754
"CCOC(=O)[C@@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)c1cccc(OC)c1
",-0.982,0.708296377141,3.5595614328803853
"COc1ccc(CN2CCO[C@H](CO)C2)cc1[N+](=O)[O-]
",0.7965,0.645136383642,2.622996613563544
"CCc1nn(C)cc1NC(=O)N[C@@H]1CCC[C@H]1C(N)=O
",0.758,0.7704636466339999,3.41199333689139
"CC(C)c1ccc(N2CCN(CC(=O)Nc3ccncc3)C2=O)cc1
",3.0857,0.8997811673039999,2.1443519945731744
"O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)o1)N1CCCC1
",2.4456,0.681660855175,2.38178325280866
"O=C(C1CCCC1)N1CCN(C[C@H](O)COc2ccccc2)CC1
",1.7607,0.8688140726119999,2.360951039744542
"Cc1ccc(N2CC[C@H](Nc3ccccc3CS(C)(=O)=O)C2=O)cc1
",2.75702,0.8875629052130001,2.696462219183914
"CCC1(CC)CC(=O)N(c2cccc(Br)c2)C1=O
",3.5188,0.782727612893,2.5069017682211143
"Cc1nc(C[NH2+][C@H]2CCCOc3c(Cl)cccc32)c(C)s1
",3.3906400000000003,0.921499436495,3.970688999043837
"CC[C@H]1CCCC[NH+]1Cc1c2occ(-c3ccccc3)c(O)c-2ccc1=O
",3.4646,0.729289917205,4.352980835236844
"[NH2+]=c1oc2ccc(Br)cc2cc1C(=O)NCc1cccnc1
",1.1801,0.746225566535,2.6926200604834616
"COc1ccc([C@]2(C(=O)Nc3ccccc3C)CC(=O)N2c2ccc(C)cc2)cc1
",4.58294,0.609696663575,2.6924518547887697
"Cc1nc2ccc(NC(=O)Cc3ccc(-n4cnnn4)cc3)cc2o1
",2.29312,0.615707736071,2.286990540707727
"COC(=O)c1ccccc1Nc1ncnc(N(C)c2ccccc2)c1[N+](=O)[O-]
",3.6829,0.381477218315,2.3132947890638302
"C[C@@H]1CCC[C@H](NC(=O)c2ccncc2)[C@@H]1C
",2.6361,0.8485046966869999,2.8898159929100427
"C[C@@H]1OCC[C@H]1C(=O)Nc1ncccc1Br
",2.2076,0.908534065383,3.3268086741909415
"Cc1ccc(C(=O)NNC(=O)N[C@H]2CCCC[C@@H]2Cc2ccccc2)o1
",3.33352,0.722325463607,2.9785647652293465
"Cc1cn2c(=O)c(C(=O)Nc3cc(C)c(F)cc3C(N)=O)cnc2s1
",1.86314,0.748124393122,2.5801539511087697
"COc1ccc(CCN2C[C@@H]([NH3+])CC2=O)cc1
",0.0805,0.825109307359,3.0748340758368373
"Cc1cccc(N(CCCl)CCCl)c1
",3.27902,0.692098170268,2.2167338401300083
"C[C@@H]([C@@H](C)C(=O)[O-])[NH+]1CCCCCC1
",-0.7802,0.677532439674,5.328415683320172
"CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
",1.7536200000000002,0.825953649296,2.380573791360856
"Oc1ccccc1/C=N/Nc1ccc(-n2ccnc2)nn1
",1.8139,0.565733566106,2.557639650208845
"C[C@H](CC#N)Sc1ccccc1NC(=O)Nc1ccccc1F
",4.8639800000000015,0.7361905926510001,2.641991956319229
"O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12
",2.8385,0.579026621483,2.089676874079045
"O=C1CCCN1Cc1ccccc1C[NH2+]Cc1ccc(Cl)cc1Cl
",3.3794,0.822187491093,2.9443210983044
"CC1(C)C(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1(C)C
",3.5459,0.9004784606180001,2.057231857244457
"COc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)n1
",4.371,0.3912397731,2.381409857448551
"C[C@@](NC(=O)[C@@]1(C)CCCO1)(C(=O)[O-])c1ccccc1
",0.337,0.8791709662620001,3.7403813089193614
"O=C(Cn1c(CO)c[nH]c1=S)NC1CCCC1
",1.09679,0.714830205141,2.6557473510713248
"CC[C@@H](NC(=O)Nc1nnc(C(F)(F)F)s1)c1cccs1
",3.8912,0.860858121686,3.0071482828634637
"Cc1ccc(-c2noc([C@@H](C)O/N=C(/N)Cc3cccnc3)n2)cc1F
",3.17162,0.4081917381220001,3.148203454353913
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)Nc1ccccc1F)C2
",4.162,0.8105766780820001,3.8481343642965196
"C[C@@H]1CN(C(=O)CC2CCC2)C[C@H](c2ccc(F)cc2)O1
",3.3043,0.839921554665,2.9204162051939444
"COc1ccc(C[NH+]2CCC[C@@H]2c2cccc(-n3ccnc3C)n2)cc1
",2.50432,0.7687819165209999,4.123220862395339
"Cc1ccc2c(c1C)NC(=O)/C2=N\NC(=O)c1ccc(Cl)cc1Cl
",3.69644,0.778036913432,2.530098538255752
"C[C@@H](NC(=O)CC1CCCCC1)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
",3.2673,0.7410282680020001,2.7570310664170314
"CC(C)c1ccc(NCC(=O)Nc2ccnn2C2CCCC2)cc1
",4.1722,0.804641251984,2.1880582220502203
"O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCC(F)(F)CC1
",3.6847,0.901345484228,2.671745216760817
"Cc1nc(C[C@H](CO)C(C)C)sc1C
",2.56694,0.8317390071330001,3.1592547584825983
"COc1nccnc1N1CC(c2ccncc2)C1
",1.484,0.823690667668,2.4249186804297853
"Clc1cccc(N2CCN(Cc3nc(-c4ccco4)no3)CC2)c1
",3.3052,0.7107471118459999,2.1659996512272883
"COc1ccccc1[C@@H](NC(=O)NCc1cccnc1)c1ccccn1
",3.074,0.7091059304359999,2.5821341798162147
"C[C@H](Sc1nnc(-c2ccco2)o1)C(=O)N1CCCCCC1
",3.2128,0.792922462043,2.7567115242599605
"O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCCC2)CC1
",3.0887,0.848435643677,1.949878518275732
"C[C@H](CCC(=O)[O-])NC(=O)C[C@H]1CCCCO1
",-0.0196,0.730393054101,3.470076698850105
"C[C@H]([C@H]1CCC[NH2+]C1)N1CCOCC1
",-0.3195,0.683701992629,4.512937032189533
"CCNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Br
",2.4367,0.7861514272869999,2.446480404772334
"Cc1ccccc1OCCN(C)C(=O)c1ccc(C)c(S(N)(=O)=O)c1
",2.10184,0.8554721874979999,2.031155987307864
"COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)[O-]
",-0.57968,0.8053279433409999,2.8604310992026
"CCOc1ccc(CC(=O)N2CCc3nc(NC(=O)[C@H]4CCCO4)sc3C2)cc1
",2.7867,0.7799936037540001,2.856018541891133
"C#CC[NH+]1CCC[C@@H]1COC(=O)c1sccc1OC
",0.594,0.6458524873470001,4.783893757751741
"CCN(Cc1ccccc1Cl)S(=O)(=O)c1cccs1
",3.6123,0.8234046648219999,2.0639096111587705
"Cc1nnc(/N=C2/S/C(=C/c3cccn3C)C(=O)N2c2ccccc2)s1
",3.99362,0.621000203013,2.7496713356175064
"N#Cc1c(F)cccc1N1CCN(C(=O)NCc2ccccn2)CC1
",2.12418,0.933214234952,2.200380082330488
"N#C[C@@H](COC(=O)Cc1ccc(F)cc1)Cc1ccc(F)cc1
",3.43298,0.751472904034,2.6352478143073927
"C[NH2+][C@@H](c1ncc[nH]1)C1CCCCC1
",1.2243,0.755447290395,4.053594538412622
"c1ccc(OCC[NH+]2CCCCC2)c(CNN2CCOCC2)c1
",0.471,0.7818142876649999,3.5583083348467435
"CCCc1cc(=O)[nH]c(SCC(=O)N(C)[C@H]2CCCc3ccccc32)n1
",3.3505,0.612970637576,3.092424036474496
"CC[C@H](Nc1cncc(-n2nc(C)cc2C)n1)c1noc(C)n1
",2.53376,0.7716853800360001,3.4118551515855002
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)N[C@@H](C)C(=O)N2CCCCC2)C1
",2.1138,0.743316307377,3.1501874882921235
"O=S1(=O)C2(Br)C=C[C@H]3[C@@H](C=C2)C31Br
",1.9692,0.50659310967,6.332134460349659
"CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C)Cn1cc[nH+]c1
",3.2292,0.8356881416930001,3.7338565458162702
"Cc1[nH]c2ccccc2c1CCNC(=O)NC[C@H](O)C1CCOCC1
",2.1055200000000003,0.6492423389649999,2.9018523840190777
"C[NH2+]C[C@@H](OC)c1ccc(OC)c(OC)c1
",0.5845,0.7862620830239999,3.41048231549846
"CC(=O)Nc1ccc(CC(=O)N2C[C@@H](c3ccccc3C)C[C@@H]2C)cc1
",3.90052,0.8791170714190001,2.8446230918889888
"O=[N+]([O-])c1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1[O-]
",1.9339,0.327268920109,3.001985181771353
"CCc1nn(C)cc1CNC(=O)N1CCC[C@@H]1C[C@H](O)c1ccco1
",2.3732,0.8416068341859999,3.5539510883236938
"CCCCN(C)C(=O)c1cc(C(F)(F)F)ccc1NCC
",4.0093,0.830286342286,2.161513950102499
"CCOC(=O)c1c(-c2ccccc2)n2c3c(cccc13)CC2
",4.0411,0.657188268119,2.1669320110329124
"CC[C@H](C)[C@](C)(O)CNC(=O)CSc1nc(C)n[nH]1
",1.1185200000000002,0.661864995875,3.902977920647668
"COc1cccc(C(=O)N2CCC(C(=O)N3CC[NH+](C)[C@@H](C(=O)[O-])C3)CC2)c1
",-1.9772,0.6843991863850001,3.922908571907639
"CCCn1nnnc1CSc1nnc(-c2ccccc2OC)o1
",2.434,0.609080699916,2.3962325399083912
"O=C(NC1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
",2.9878,0.820375373801,2.610417480260548
"COc1cccc(-c2nc3cc(NC(=O)CC(C)C)ccc3o2)c1
",4.488,0.7181999932600001,1.986376921637076
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
",4.95212,0.376568526214,2.4416971270113197
"O=C(NCc1ccc(OCC(F)(F)F)nc1)c1n[nH]c(=O)[nH]1
",0.3641,0.7533873276790001,2.785803306745395
"O=C1C[C@H](c2ccccc2)[NH+](CCCN2CCOC2=O)CCN1
",-0.0252,0.825128205493,4.324863806489232
"O=C(NCCc1cccc2cccnc12)c1cccc(N2CCNC2=O)c1
",2.7369,0.730917505705,2.2100640338925484
"COc1cc(C(C)=O)ccc1OCc1nc(-c2cc3ccccc3o2)no1
",4.273,0.452769520593,2.219312352370567
"COc1cccc(CSc2nnc(-c3cnccn3)n2C)c1
",2.573,0.672991322296,2.2142880206482958
"Cc1ccc(C[NH2+][C@H]2CCC[C@H](S(C)(=O)=O)C2)cc1F
",1.55332,0.925544198913,4.160284805422857
"COc1ccc(C(=O)N[C@H](Cc2cc(=O)[nH]c(N3CCCC3)n2)c2ccc(F)cc2)cn1
",2.6266,0.587636766964,3.0800417363922183
"COC(=O)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C)CC1
",1.11492,0.361548058435,2.1608804323144923
"CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
",4.1391,0.656641826872,1.9881097270669412
"COC(=O)c1cncc(NCc2cc(N)ccc2OC)n1
",1.4661,0.6407002781610001,2.2766978577203063
"COc1ccccc1NC1CCN(C(=O)c2sccc2C#N)CC1
",3.3450800000000003,0.908969865247,2.2492281217157717
"O=C(NCCCC(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1)c1ccc(F)cc1
",0.8613,0.7632456562190001,4.322634725238189
"CSc1ncc(C[NH+]2CCC[C@H](CCC(=O)N3CCN(C)CC3)C2)cn1
",0.5476,0.589981252196,4.237617688306272
"O=C1N=C(N2CCOCC2)S/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
",4.2215,0.6728830757709999,2.272283904887804
"Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3oc2=O)cc1F
",3.73152,0.725157593618,2.424827952980559
"Cc1cc(C)c(NS(=O)(=O)c2cccc3cc(C)cnc23)c(C(=O)[O-])c1
",2.32436,0.7618031705830001,2.673949099431157
"C[NH+](CCC(F)(F)F)[C@@H]1CCC[C@](NC2CC2)(C(N)=O)C1
",0.3722,0.678668155323,4.876311026007151
"CCN(CC(=O)NC(=O)NC1CC1)Cc1nc2ccccc2c(=O)[nH]1
",0.7332,0.7290269620800001,2.3629973900227963
"C[C@@H]1CCC[C@H](CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)C1
",2.8167,0.8030871485809999,3.0727336996270957
"COc1ccccc1-n1nnc(C(=O)OCc2cccc(F)c2)c1C
",3.08042,0.659249782143,2.0776447356349297
"CCOc1ccc(F)c(C(=O)Nc2cc(-c3ccco3)ccc2F)c1F
",5.0149,0.665787226428,2.2239217971559686
"Cc1cc(C(F)(F)F)nc(N(C)/C([O-])=N/S(=O)(=O)c2ccc(F)cc2)n1
",1.48432,0.450990926468,3.0497987202328907
"CS(=O)(=O)Nc1ccc(C(=O)COc2ccc(Cl)c3ccccc23)cc1
",4.1264,0.618786208884,1.9503123134889488
"Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1Br
",4.24582,0.8218734832279999,1.7955932112298374
"C[C@@H](c1nc(-c2ccccc2)no1)S(=O)(=O)c1ncccc1Cl
",3.3199,0.704937397746,2.9236418971476286
"C#CCNC(=O)N(CC)Cc1cc(Br)ccc1O
",2.3194,0.839782094577,2.534088267436184
"COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1Cl
",4.8592,0.516272252609,2.504171970568489
"C[C@@H](Sc1ccccn1)C(=O)N[C@H]1C[C@@H]1c1c(F)cccc1F
",3.5127,0.831554275927,3.323040589368764
"CCCOC(=O)c1ccc2nc(Br)sc2c1
",3.6256,0.791652303872,2.267003859963717
"CC(C)N(CC#N)C(=O)Cc1c(F)cccc1F
",2.26788,0.773032898204,2.3983788875303773
"CC[C@@H]([NH3+])COCc1c(Cl)cccc1Cl
",2.5305,0.85346171844,3.3947844073592983
"Cn1c(C(=O)N2CCC[C@@H](c3[nH+]ccn3CC3CC3)C2)cc(=O)n(C)c1=O
",0.1294,0.7848737030290001,3.921998878911226
"CC(C)n1nccc1C(=O)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
",4.0962,0.5248934616359999,2.6667767161013387
"Cc1ccncc1NC(=O)N[C@H]1CCCc2ccccc21
",3.58912,0.861569950299,2.501341395008525
"CNC(=O)C[C@H](C[NH3+])N(C)Cc1[nH+]ccn1C
",-1.9824,0.642646925987,5.143910120987339
"Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccnc2)c(C)c1
",4.38694,0.544300515964,2.2642310012246534
"Cc1ccc2ncc(C(=O)N(C)CC(=O)NC(C)(C)C)n2c1
",1.62942,0.944843155632,2.5098902411502504
"C[C@@H](Cc1ccccc1)/N=C1/SCC(=O)N1Cc1ccccc1
",3.7492,0.814562042545,2.7649496177163844
"CCn1nc(C)cc1NC(=O)c1cc(-c2ccc(OC)cc2)[nH]n1
",2.86242,0.749527239411,2.323673301727576
"CCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nnc1-c1ccco1
",3.0075,0.5309414050869999,2.2466602396347426
"CSCC[C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)N1C(=O)c2ccccc2C1=O
",3.5531,0.6488673903800001,3.166673229791892
"CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1c[nH]c2ccccc12
",4.3162,0.457221234084,2.2163904506455694
"O=C(c1cccc(Br)c1)N1CCC(NS(=O)(=O)c2ccccc2)CC1
",3.0322,0.8133445370029999,1.9064419187335224
"CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccco2)C1
",0.4334,0.883531776499,2.6425449584497347
"CC(C)[NH+]1C[C@H](C)[C@@H](NCc2ccc3c(c2)OCCCO3)C1
",1.2491,0.8889756821989999,4.274098729794705
"O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)[C@H]1C=C(c2ccc(Cl)cc2)N=N1
",3.5738,0.481683392938,3.251826947077406
"CN[C@@](C[NH+]1C[C@@H](C)[C@H](C)C1)(C(N)=O)c1ccccc1
",-0.2427,0.7183721397399999,4.6042864127546315
"N#CCn1c(COC(=O)/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O
",2.40538,0.487584685447,2.491046789653094
"C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
",3.464,0.820478061532,3.319911329482897
"CC[C@@H](C)c1ccc([C@H](NC(=O)c2csc(S(N)(=O)=O)c2)c2cccs2)cc1
",4.4899,0.549066094605,3.1704695186532015
"COCc1cccc(C(=O)Nc2ccccc2I)c1
",3.6899,0.8145666079780001,1.764741251216826
"O=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)c3cccs3)cc2C1
",3.3404,0.729717085169,2.319620874079046
"C/C(=N/O)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
",2.8405,0.355023012734,3.7555034929100426
"COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](C[NH+]6CCCC[C@@H]56)[C@H]43)c(C)c12
",2.96544,0.5402203856319999,5.647994300624673
"CCn1c(SCc2cccnc2)nc2sc3c(c2c1=O)CCCC3
",4.044,0.50315221838,2.3593903864076005
"COc1ccccc1NC(=O)N[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C
",2.7407,0.8380331260780001,3.0146777309666373
"Cc1cc([C@@H]2CCCN2C(=O)c2cnc3c(cnn3C(C)C)c2)on1
",3.2859199999999995,0.7191681605149999,3.0904992691761737
"CC1(C)[C@H]2CN(C(=O)[C@@H]3CSC(=O)N3)C[C@H]21
",0.9258,0.752439978073,4.1450276941101265
"CC1(C)Cc2ccc(C(=O)NC[C@H](c3cccc(F)c3)N3CCOCC3)c(O)c2O1
",3.0481,0.7780891315080001,3.0301579181371867
"O=C(NCc1cccc(Cn2ccnc2)c1)[C@H]1C[C@@H]1c1ccc(F)cc1
",3.4904,0.72396923302,2.8761087166463515
"COc1ccc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(OC)c1
",4.2828,0.7714823808779999,1.8586013114353737
"CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)c1
",4.21394,0.479587005607,3.2523510798802318
"CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1
",2.7652,0.492959943629,4.54973306009936
"COc1cc([C@H](C)NC(=O)Cc2ccc(F)c(F)c2)cc(OC)c1OC
",3.4105,0.800529364756,2.465824434705878
"CCN(C(=O)C[C@H](C)Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
",2.9443,0.7788861916750001,3.044597774014246
"COc1cc(CC(C)=O)cc(OC)c1OC
",1.8439,0.7702868074789999,1.8275549154198885
"Cc1ccc(Cl)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1Cl
",3.3442199999999995,0.642198498334,2.2491799722350887
"Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC(=O)c1ccncc1
",2.73302,0.7954441482439999,2.6926536006618846
"CN(C)C(=O)c1ccc(Oc2cc(F)c(N)cc2F)nc1
",2.4361,0.8823165566329999,2.2997780333876343
"Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)c(C)c1
",3.47864,0.813880929974,2.029119482501134
"CN(C)C(=O)C1CCN(C(=O)c2cccc(Br)c2)CC1
",2.3895,0.830557586963,1.9087524387480808
"C[C@@H]1C[C@@H](c2ccc(F)cc2)C[NH+]1CCCO
",0.9688,0.814053813966,4.4556111852177365
"Cc1cccc(-n2c(C)cc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)c2C)c1
",3.70946,0.550468025366,2.8596250213911656
"CSc1sc(NC(=O)CC2(O)CCCC2)nc1C
",2.8071200000000003,0.830167121523,2.7938695798380686
"Cc1ccc(F)c(-n2c(=C(C#N)C#N)s/c(=C\c3c(F)cccc3F)c2=O)c1
",2.65138,0.665264592933,2.8417396125947314
"COc1cc(NC(=O)N2CCCCC[C@H]2c2ccc(C)s2)cc(OC)c1OC
",5.23152,0.713830963775,2.741338463683288
"COc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)cc1
",4.48348,0.504892078851,2.1044264795739043
"CC1CC(NC(=O)CCCC(C)(C)C)C1
",3.1175,0.750407454731,2.2598254264962243
"CCCN/C([O-])=C(\C#N)C(=O)c1ccc2c(c1)CCN2C(C)=O
",0.8733799999999999,0.382390403541,2.949007904841965
"CNC(=O)c1noc(CNC(=O)c2ccc([C@H]3CCC[NH2+]C3)cc2)n1
",-0.2,0.717867549096,3.683238922480617
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cccc(Cl)c2)cc1
",4.6647,0.533352831011,2.4842718908008252
"C[C@@H](C(=O)N1CC[C@@H](Nc2ccccc2)C1)c1ccc2c(c1)OCCO2
",3.2743,0.902148402566,2.9142967733265124
"CC1(C)C(C[NH2+]C[C@H]2CC[C@H]3CCCC[C@@H]3[NH2+]2)C1(C)C
",1.5166,0.7902177547750001,5.484478860307078
"CCCN(CC1CC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
",3.4001,0.653797506911,3.1145365694162037
"CC(C)[NH+]1CCC(C(=O)NCCc2nc3ccccc3s2)CC1
",1.6583,0.881937346567,3.2668502624843216
"O=C(/C=C/SCc1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1
",1.4041,0.770827671133,3.75260069514032
"CCN(Cc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.06528,0.688635828361,2.350002870855459
"CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(F)c1C
",2.37742,0.831257583381,3.0326036865417385
"Cc1cc(N2CCC[C@@H](C[NH2+]C(C)C)C2)ncc1[N+](=O)[O-]
",1.48642,0.665357483753,3.7555758690703613
"Cn1cnc(S(=O)(=O)NCC(=O)N2CCC[C@H]3CCCC[C@@H]32)c1
",0.8796,0.8952606973039999,3.296001865307568
"CC1(C)CO[C@@](O)(C(F)(F)F)CC1=O
",1.2529,0.664685552037,3.954178381886223
"CN(C)c1cccc([C@@H]2CCCN2C(=O)c2cnc([C@@H]3CCCO3)s2)c1
",4.0379,0.7843062300049999,3.370002919075501
"COC[C@H](C)NC(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1
",2.4566,0.87388604866,3.0559146648125517
"CS(=O)(=O)N1CCC[C@@H](CC(N)=O)C1
",-0.4666,0.725140328811,2.6794930121208527
"COc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2(C)C)c1
",3.3767,0.668988331409,2.4649596814148005
"Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c21
",4.67772,0.374225051417,2.286152677980315
"Cc1ccc(C)c(-n2nc(C(C)(C)C)cc2N)c1
",3.36884,0.818249874469,2.248641387530377
"O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)C1
",4.4998,0.530210450948,3.0644344173176536
"C[C@H]1C[C@@H](N(C)C(=O)CSCC(F)(F)F)CC[NH+]1C
",0.8059,0.8441356837010001,4.937003085363235
"CC1CC[NH+]([C@H](C)CNC(=O)[C@H]2SCCc3sccc32)CC1
",1.898,0.883769270886,4.874827512073323
"COc1ccc(Cl)cc1N1C[C@@H](C(=O)N[C@@H]2C=C[C@H](CO)C2)CC1=O
",1.7547,0.785997575467,3.5580450703230517
"N#C/C(=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1ccc(F)cc1
",3.51338,0.669385516961,2.5919513445190034
"CC[C@@H]1CC[C@@H]([NH2+]C[C@@H]2CN(CC)CCO2)[C@@H]1C
",1.0952,0.8073195943100001,4.7100643912716516
"C#Cc1cccc(N(CC(=O)N2CCC3(CC2)OCCO3)C(C)C)c1
",2.2482,0.789133672079,3.2941605909529885
"C[C@](NCc1n[nH]c(=O)[nH]1)(C(N)=O)c1cccc(C(F)(F)F)c1
",0.6071,0.654710014654,3.364254754563168
"C[NH2+][C@H](Cc1ccc(C(C)C)cc1)c1cncc(Br)c1
",3.4445,0.872959616483,3.4138493608162914
"O=C(NCCC[NH+]1C[C@H](O)C[C@@H]1c1cc(F)ccc1F)C(F)(F)F
",0.7240000000000001,0.549211655828,4.549646046420452
"CCC[NH+](CC)[C@H]1CC[C@](NC)(C(=O)[O-])C1
",-1.4382,0.619543552245,5.682255869423185
"COC(=O)Cc1ccc(S(=O)(=O)N2CCc3ccc(F)cc32)s1
",2.3541,0.79079135911,2.4175065998969103
"O=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C([S-])N1c1ccccc1
",2.8854,0.373405084951,2.7384325540389227
"CCc1n[nH]c(SCc2ccsc2C(=O)OC)n1
",2.5075,0.67341869745,2.859233525539427
"CN(C(=O)c1ccc(-n2cccc2)cc1)[C@@H]1CCS(=O)(=O)C1
",1.7364,0.8724900274259999,2.7459574454758435
"Cc1nn(CC(=O)[O-])c(C)c1NC(=O)C(=O)Nc1ccc(F)cc1
",-0.03386,0.784503544196,2.5059601412681243
"C[C@@H]1O[C@H](c2ccccc2Cl)Nn2c1nnc2[C@@H](C)O
",2.3183,0.890415246633,4.092748036131253
"CCOC[C@@H]1CCN(C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)C1
",3.1098,0.714452848432,3.5934578346660526
"Cc1ccc2oc(-c3ccc(NC(=O)C(C)C)cc3O)nc2c1
",4.10332,0.7345927742880001,2.1700606864353738
"Cc1ccc(C[NH+](C)C[C@H](C#N)CCC#N)o1
",1.04628,0.807708991126,4.7387408559695805
"CCc1n[nH]c(NC(=O)[C@H](C)Oc2cccc(C#N)c2)c1Br
",3.01228,0.845386785767,3.1089391645500006
"CCOC(=O)c1cc(C)c(C)o1
",2.07314,0.637179087242,2.1478761767924532
"CC(C)Oc1cccc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c1
",4.5388,0.653701325024,2.1775664434848507
"Cc1cccc(N(C)C(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1
",3.83872,0.469793485734,2.4053553514195087
"C[C@@H]1CCc2c(sc3nc([C@@H](C)Nc4ccc(NC(=O)CN5CCOCC5)cc4)[nH]c(=O)c23)C1
",3.5532,0.4861155925990001,3.2672612284712748
"COc1cc(C)c(C(=O)N[C@H](CO)CC(C)(C)C)cc1OC
",2.53912,0.845679143328,2.6716237755862213
"COc1ccc2nc(C[NH+]3CCC(c4nnc(-c5ccncc5)o4)CC3)ccc2c1
",2.6509,0.550999751783,3.3842819843371537
"Cc1cc(=O)oc2cc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)ccc12
",5.70262,0.330055782362,2.0368303061366118
"COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)cc1
",4.065,0.7404102834370001,2.322920716538336
"Cc1nc(C)n(C[C@H]2CCCN2c2ncnc3sc(C)c(C)c23)n1
",3.18548,0.720800088526,3.2432134767193315
"CC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
",2.6355,0.894342760889,2.3713571296074782
"CC(=O)N1CCC(C(=O)N2CCCC[C@@H]3[C@H]2[C@@H](c2ccccc2)CC[NH+]3C)CC1
",1.6968,0.83077656755,4.195651192585185
"Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2NC[C@H]2CCCO2)c1
",3.92322,0.654540623543,3.4855430942145014
"CCOc1ccc(C(=O)N(C)[C@@H](C)c2cc(F)ccc2F)cc1OC
",4.2053,0.753225018757,2.4849319089059545
"CCOc1cc(C[NH2+]C(C)C)cc(Br)c1OCC
",2.7183,0.835094799425,3.115157655191286
"COc1ccc(NC(=S)NNC(=O)[C@@H]2C[C@@H]2c2ccc(C)s2)cc1F
",3.32552,0.5517757820170001,3.180185281173099
"O=C1CN(Cc2cccc3cccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1
",4.1921,0.5481069710750001,3.0224463141196765
"CN(C)c1ncc2c(=O)[nH]c([C@@H]3CCCN(C(=O)CC[C@@H]4CCCO4)C3)cc2n1
",2.0493,0.831233238188,3.558774054562167
"Cc1ccc2nc(CSCC(=O)NCCc3cccs3)cn2c1
",3.29632,0.7022545506919999,2.46269407836993
"COc1ccc([C@H](CO)[NH+](C)C/C=C/c2ccco2)cc1
",1.5497,0.819951733522,4.036224588505548
"Cc1ccccc1CS(=O)(=O)C[C@@H]1CCCCO1
",2.47892,0.841592298603,2.632961030847925
"CC[C@H](NC(=O)N1CCCCC[C@H]1c1ccco1)C(=O)N1CCOCC1
",2.5437,0.890361919243,3.1157893806139616
"C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O
",1.7128,0.760319303196,3.8745158443327736
"Cc1noc(C)c1[C@H](C)[NH2+][C@@H](C)CC(=O)[O-]
",-0.55566,0.759236786919,4.8699965862788535
"Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCc4ccccc4C3)C2=O)cc1C
",4.1146400000000005,0.615983184269,2.903501769837036
"COCCNC(=O)/C(C#N)=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
",2.66268,0.436290488728,2.775319866576172
"N#CC1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)C[C@H]1c1ccc(F)cc1
",3.4444800000000004,0.527048430599,2.845889191569638
"COc1cc([C@H]2C(C#N)=C(N)N3C(=O)[C@@H](C)SC3=C2C#N)cc(OC)c1OC
",2.20256,0.8214192905,3.5715288771085114
"COc1ccc2c(c1)N(CC(=O)N(C)c1nccs1)C[C@H](C)O2
",2.402,0.860122271567,3.0914104178576896
"CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Cn2cnc3sccc3c2=O)C1
",2.8852,0.834167048478,4.164161927277992
"CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCN(C(=O)OCC)C2
",3.7532,0.739596307317,2.364356933497941
"O=C([O-])C1CCN(C(=O)CSCc2ccccc2)CC1
",0.9083,0.8212858770110001,2.327398386484555
"Cc1cc(C)n(-c2ccc(C(=O)N(C)CCCc3ccccc3)cn2)n1
",3.58894,0.666958328325,2.13781368904786
"CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C#N)CCC3)[C@H](C(=O)[O-])C1
",2.15948,0.854056382693,3.767296499336125
"CCCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccco2)CC1
",2.5181,0.742045205298,2.8442142694281767
"Cc1cccnc1C[C@@H](Cl)C1(C)CCCC1
",4.12022,0.693712166883,3.2662177001138453
"N#CCC[NH+](CC1CC1)C[C@@H]1CCCCO1
",0.76408,0.733854549687,4.6561695437561585
"C/C(=N\NC(=O)[C@H]1C=C(c2ccc(Cl)cc2)N=N1)c1cc(Cl)cc(Cl)c1
",5.3625,0.519939953544,3.379284509803462
"Cc1ccc(C)c([C@H](O)[C@@H]2CCOC3(CCSCC3)C2)c1
",4.02924,0.862160147933,4.136623044040292
"CN(C(=O)NCCOc1ccc(C#N)cc1)[C@H]1CCc2ccccc21
",3.26598,0.838916259348,2.677594691711386
"Cn1nnc2cc(C(=O)NCCc3nnc(-c4ccccc4)o3)ccc21
",1.9908,0.5951821434669999,2.25550924654868
"Cc1ccc(C)c(-n2ccnc2S(=O)(=O)[C@@H](C)C(=O)NCC(C)C)c1
",2.42354,0.854513727158,3.034400690563281
"CCOC(=O)CCS(=O)(=O)CC(C)C
",1.0104,0.638058089899,2.2376767395382924
"O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)C(=O)Nc1cc(F)ccc1F
",2.4696,0.555961414856,2.8338791908184966
"CCOc1ccc(NC(=O)NNc2ccc(F)cc2)cn1
",2.768,0.735927495329,2.068744389662939
"Cc1ccc(CNC(=O)[C@H](C)Oc2cccc(C=O)c2)cc1
",2.89122,0.8273847083679999,2.2778681154510285
"Cc1ccc2ccccc2c1Cn1nnnc1C
",2.4914400000000003,0.687886974519,2.1937491538025657
"COc1cccc(C(=O)c2ccc(OC)c(OC)c2)n1
",2.3384,0.783418805948,1.9166627734134172
"Cc1ccc2nc(Cl)c([C@@H]3CC(c4cccs4)=NN3S(C)(=O)=O)cc2c1
",4.36882,0.581967813166,3.113639409698087
"CS(=O)(=O)c1ccc(C(=O)N2CCC(OCc3ccccc3F)CC2)cc1
",3.0506,0.776912718451,2.0385806177084667
"CC(C)Sc1ccccc1C(=O)N(CC(N)=O)C(C)C
",2.523,0.818762980254,2.2875816879894053
"Cc1cccc2c(CCNC(=O)C3C[C@H](C)O[C@H](C)C3)c[nH]c12
",3.33862,0.892511882185,3.3538046130374037
"COc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C2CC2)cc1C
",0.93592,0.793917679148,2.71198460343944
"COc1cc(C)c(C(=O)Nc2cc(C)nn2-c2ccc(C)nn2)cc1OC
",2.85706,0.740046486321,2.3411641156841756
"c1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1
",3.7083,0.598469494466,2.541430928484333
"COc1cccc(CCCC2CC[NH2+]CC2)c1
",1.9913,0.8324697357969999,3.106417043379018
"O=S1(=O)CCC(C[NH2+][C@H]2CCCc3ccccc32)CC1
",1.4522,0.926418903239,3.8072541448253845
"Cn1ccnc1[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1F
",4.2758,0.64307755419,2.810005881854209
"Cc1ccc(/C=C/C([O-])=N/S(=O)(=O)c2sc(C)nc2C)cc1
",2.22926,0.635120560289,3.0391341264175264
"CC(C)n1cc(S(=O)(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)cn1
",3.5751,0.7615832998280001,3.066286109621833
"C[C@H](O)[C@@H](C)N1C(=O)C(=O)c2cc(F)ccc21
",1.1243,0.7942850329510001,3.191674472990858
"N#Cc1ccc([C@@H](C(N)=O)N2CCC(OC[C@H]3CCCO3)CC2)cc1
",1.74468,0.8562637956829999,3.188234511942328
"O=C1N[C@H](C(=O)Nc2cnn(-c3ccccc3F)c2)CS1
",1.7749,0.91260564096,2.989862075966913
"COc1cc(Cl)ccc1CNC(=O)Nc1nc(C(C)C)nn1C
",2.9222,0.870922813048,2.4703837290177884
"CNC(=O)NCC(=O)N1CC[C@H](C)[C@H]2CCCC[C@@H]21
",1.3426,0.8016480399950001,3.366795578832029
"CC[C@H]1CN(C(=O)N(CC(=O)[O-])C(C)(C)C)CC[NH+]1C
",-1.4343,0.731078749956,5.171202325594995
"COCCNC(=O)Nc1ccc(-c2ccccc2)cc1
",3.1215,0.809366886717,1.5298783948609334
"O=C(CC1(n2cccc2)CCCCC1)NCCO
",1.6461,0.841544375196,2.873651224808484
"O=C(c1c(F)cccc1F)N1CCN(CCc2ccccc2)CC1
",2.9653,0.852151390871,1.8185384896087484
"Cc1cccn2c(=O)c(C(=O)N3CC[C@@H](C)[C@H](n4cc[nH+]c4)C3)cnc12
",1.34182,0.706238208449,4.176069937786519
"C[C@@H](CCCO)[NH2+]Cc1ccc2c(c1)CCN2C
",0.9033,0.798214159447,3.825690442612632
"Cc1ccc([C@@H](C)[NH2+]CC2CCC2)cc1[N+](=O)[O-]
",2.32772,0.643638420743,3.6924509929866254
"CCOc1ccc([C@@H]([NH3+])c2n[nH]c(-c3ccccn3)n2)cc1OCC
",1.9954,0.688462425951,3.321277384019077
"COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3N2)c1
",5.76612,0.5049104925519999,3.5480988643154694
"Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1Cl
",-0.31868,0.7347982442659999,3.8332333186657412
"Cc1cc(C(=O)N2CC(c3nc(-c4ncccn4)no3)C2)no1
",1.06262,0.7150780866600001,2.624590122624184
"C[C@H]1C[C@@H](N(C)Cc2ccc(-c3c(F)cccc3F)o2)CC[NH+]1C
",2.7222,0.922904314214,4.331441471661112
"Cc1ccc(C(=O)NN=Cc2cccc(Cl)c2)cn1
",2.8073200000000003,0.686094446635,1.9653976614732347
"Nc1ncc(CSc2cccc(Br)c2)s1
",3.7801,0.850720254393,2.5114175552976548
"C=C(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
",4.0973,0.640755013902,1.9091459378319195
"C[C@H](NC(=O)Nc1ccc(C(N)=O)cc1F)c1ccc(Cl)cc1
",3.4607,0.781851287555,2.290585701036049
"Cc1cc(NC(=O)COc2cccc(C#N)c2)no1
",1.8722,0.908540023296,2.0562694563450297
"CN(C[C@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCCO2
",1.7782,0.927624065253,2.6677521492599627
"CCOC(=O)c1cccc(NCc2cccc(C)n2)n1
",2.57382,0.844720028336,2.118131989723421
"COc1ccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1
",2.4364,0.444965911248,2.3268077658323008
"CN(Cc1cnn(C)c1)C(=O)CNc1cccc2c1CCN(S(C)(=O)=O)C2
",0.8083,0.800088871823,2.617287807991868
"Cn1cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c2ccccc21
",1.9407,0.7120554664309999,2.063081483668549
"O=C1CNC(=O)N1CCCNc1nc(C(F)F)nc2ccccc12
",1.9212,0.625696584371,2.6168330302343623
"COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc2nc(C)sc2c1
",4.66552,0.475708811762,2.896669851444832
"Clc1cccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)c1
",4.7699,0.431803786264,2.346194423376483
"Cc1ccoc1C(=O)Nc1cccc([N+](=O)[O-])c1C
",3.05694,0.670523990219,2.1346359257730363
"C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1
",2.6484,0.725993237455,2.8935100972266095
"CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C#N)cc3)nc12
",4.55618,0.611457968494,2.8470388207102264
"CC[C@H](C(=O)Nc1nnc(SCc2cc(=O)n3oc(C)cc3n2)s1)c1ccccc1
",3.87202,0.331915006733,3.1912091251244554
"COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cc(C)ccc1C
",4.23754,0.388607507654,2.3107984402675203
"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc2[nH]ccc2c1
",3.1914,0.750133136741,3.030710461326932
"C[C@H]1Oc2ccccc2N(CCC2OCCCO2)C1=O
",1.9536,0.851778589586,2.9279016249314846
"CCNc1ccc(Cl)c(CN(C)C[C@@H]2CCC[NH+]2CC)n1
",1.6658,0.809928016583,4.49597005134779
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cc1
",0.32992,0.79105861217,3.903502938994686
"CCCN[C@@]1(C(=O)[O-])CC[C@H]([NH+]2CCC[C@@H]2C)C1
",-0.9056,0.7004639985500001,5.660832047380247
"CC[NH2+][C@@H](C)[C@@H]1CCCC(C)(C)CC1
",2.5647,0.669835423345,4.348461432308026
"Cn1cc([C@H]2CCC[NH+]2Cc2noc(C3CC3)n2)cn1
",0.6005,0.903352731874,4.723485012801684
"CN(C(=O)c1cn(C)nc1C(C)(C)C)c1cccc(F)c1
",3.1333,0.840220118414,2.4749809830695315
"O=C(NCCCN1CCOCC1)N[C@H]1CCc2ccccc21
",1.6954,0.8206184733030001,2.508807256508483
"O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccn2c(=O)[nH]nc12
",0.5664,0.489768570221,3.541517617290273
"Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)Cc1ccc[nH]1
",4.82472,0.678314502492,2.1090579547920143
"COc1ccccc1Oc1ccc(NC(=O)N(C)CC[C@@H](C)O)cc1
",3.7221,0.780144698853,2.434281340063034
"CCCC1(CNC(=O)C(=O)Nc2ccc(C)nc2Br)CCC1
",3.17762,0.610621506336,2.73454874180214
"O=C(C[NH+]1CCNCC1)C1CC1
",-1.5464,0.5683488749600001,4.59322708176983
"O=C(Nn1cnnc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",0.3406,0.885873329565,2.9446923113488133
"COc1ccc(/C=N/NC(=O)[C@H](C)SCc2ccccc2)c(O)c1
",3.1728,0.589208712214,2.640765286674082
"C[C@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)[O-])c2C1
",3.3142,0.7139340096760001,3.2978328648759323
"CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)cc(=O)c2c1
",2.6244,0.667268228014,3.4595893138068723
"CCOc1cc2c(cc1OCC)CN(C(=O)NCc1cc[nH]n1)CC2
",2.475,0.8429786865009999,2.7314358515612565
"COc1ccc([C@H](C)NC(=O)N(C)Cc2nnc(C)n2C)cc1OC
",2.04332,0.868760148917,2.741961320670661
"C[C@@H](Nc1ncc(C(N)=O)cc1Cl)c1ccc2c(c1)OCCO2
",2.7782,0.8927854502320001,2.7524501811712985
"C=CCN(CC=C)C(=O)c1csc(Nc2ccccc2C)n1
",4.00932,0.757700632183,2.4322201313803054
"COC[C@H](C)Oc1ccc(C[NH2+]C(C)C)nc1
",0.9671,0.78210368325,3.8485424841838096
"Cn1nnnc1SCc1cc([O-])n2nc(SCc3ccccc3)nc2n1
",1.306,0.458688771304,2.9804410279251985
"C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccc(-c2ccccc2)cc1
",4.2545,0.5736824166510001,2.373353219132317
"COc1cc(NS(=O)(=O)c2cc(C(N)=O)sc2C)c(OC)cc1Cl
",2.62682,0.78522804169,2.3608438616823264
"Cc1oc2cc3c(cc2c1C)[C@H](C)[C@@H](CC(=O)N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-])C(=O)O3
",-0.73206,0.374834580016,4.9023302517238045
"CCC[C@@H]1CN(Cc2cnn(-c3ccccc3)n2)CC[NH2+]1
",0.815,0.899225959091,3.8662923489197656
"CCc1ccccc1NC(=O)C(=O)N[C@H]1CCC[C@H](C)C1
",2.8824,0.83360102294,2.7175935194051584
"Cc1cc2ncn(C[C@@H](O)COCc3ccc(Cl)cc3)c2cc1C
",3.88424,0.713743313071,2.6533347436876564
"C[NH+]1CC2(CC[NH2+]CC2)C[C@@H]1C(=O)N1CCC(Oc2cc[nH+]cc2)CC1
",-1.4989,0.7290837550229999,6.204220896877451
"COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc12
",4.9015,0.434259736594,1.84765305537422
"Fc1cc(Br)cc(CO[C@@H]2CC[NH2+]C2)c1
",1.4405,0.896157880829,4.088816153945101
"CCOc1cccnc1-c1nc(-c2cccc(OC)c2)no1
",3.2059,0.7090551020739999,2.1225421071867565
"NC(=O)C[C@H]1CCCCN1C(=O)Nc1cccc(OCc2ccccc2)c1
",3.5274,0.800014797861,2.443043825656789
"C[C@@H]1CN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C[C@H](c2ccccc2)O1
",4.9988,0.659359583471,3.369209072921654
"Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ncn1
",3.34412,0.901600821339,2.1000554259919153
"CCC[NH2+][C@@H]([C@@H]1CCC[C@H](C)C1)C(C)(C)N1CCOCC1
",2.2655,0.816386318476,4.477035681436466
"Cc1cnc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)s1
",3.21632,0.880937120393,4.013886140732245
"C[S@@](=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
",2.4931,0.939467348464,2.302391393783324
"O=C([O-])c1nnn(Cc2ccccc2Cl)c1-c1ccc(Cl)cc1
",2.6637,0.7247628346870001,2.4552957493051952
"O=C(CSC1[NH+]=c2ccccc2=[NH+]1)N[C@H]1N=C2CCCC[C@@H]2S1
",-2.3524,0.604460499251,5.297276668649023
"CC(=O)NC[C@@H]1CCCN(C(=O)c2cc3cc(C)ccc3nc2C)C1
",2.8399400000000004,0.928584108145,2.6256846367663322
"COCCOc1ccccc1CN1CCC[C@H]([NH+]2CCCC2)CC1
",1.745,0.775916249405,3.7262433505323447
"C[C@H](CC(=O)[O-])Sc1ccc(F)cc1
",1.4463,0.7177267757629999,3.0918549116722245
"COCC[C@H](C)NC(=O)N1[C@@H](C)CCC[C@@H]1C
",2.3839,0.822534914293,3.2693720547829512
"COC[C@@H](C)Oc1ncnc(OC(C)C)c1N
",1.2597,0.816727144983,3.1298576126261346
"CC(=O)Nc1cc(Cl)ccc1NC(=O)c1c[nH]c2cccc(F)c12
",4.1711,0.640159324261,2.1648672471587904
"COc1ccc([C@@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)c(OC)c1
",2.5529,0.836353976645,2.9503456651191677
"CC(C)(C)NC(=O)CS/C(=N\c1cccc(F)c1)[N-]C#N
",3.3158800000000004,0.51890083933,3.5025229726588893
"COc1ccccc1S(=O)(=O)[C@@H](C)[C@H](C)C(=O)[O-]
",0.2434,0.784429717494,3.423521451348437
"O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.4499,0.663996611722,2.5977322052541805
"CCCCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
",1.7468,0.780137907469,3.2061516248345248
"C[C@@]1(C(=O)N2CCSCC2)Sc2ccccc2NC1=O
",2.0649,0.810566505708,3.1604051011286103
"CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1
",0.9105,0.660225989004,2.935103054987892
"CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccco1
",2.0611,0.8026343824850001,3.278162871722881
"Cc1cc(C(=O)NNC(=O)Nc2ccc(F)cc2F)c(C)o1
",2.64114,0.743172701571,2.173354895648295
"Cc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n(Cc3ccco3)c(=O)c2[nH]1
",4.3669400000000005,0.327047488501,2.483126521425973
"CCCOc1ccc(C(=O)NCc2ccccc2Cl)cc1Br
",4.8213,0.7434470485269999,1.7754590891966835
"CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CCN(C(=O)[C@H](C)n1nccc1C)C2
",2.20092,0.7964216671950001,3.6048829064801584
"CCc1cccc(NC(=O)C(=O)NCc2cccnc2)c1
",1.8989,0.847006476222,1.8324528512014007
"Cc1ccc(C)n1CCN1CCN(C(=O)[C@@H]2N=NC3=C2CCc2ccccc23)CC1
",3.44104,0.768809944009,3.4222450081668327
"CCNC(=O)NC(=O)C[NH+](CC)[C@H](C)c1cccc(O)c1
",0.2037,0.619981789876,4.016004224133078
"Cc1ccc2nc(/C(C#N)=C/c3cc4ccccc4nc3Cl)nc([O-])c2c1
",4.2776,0.37170191644,2.9540426451547037
"COc1ccc([C@@H](O)[C@H](C)NC(=O)c2c(C)nn3cccnc23)cc1
",1.89822,0.744965456742,3.0989953910632067
"CSC[C@@](C)(O)CNC(=O)c1cc(-c2ccccc2)on1
",2.1854,0.857998537011,2.9347203549760383
"COC[C@H](C)[C@@](C)(O)C(=O)[O-]
",-1.2302,0.590953336034,4.218296432575736
"O=c1[nH]c2c(c(=O)n1C[C@@H]1CCCO1)C1(CCCCC1)Cc1ccccc1-2
",3.1406,0.876025088136,3.569590526266807
"CSc1nc2nc(C)c(CC(=O)N(C)Cc3ccccc3N3CCCC3)c(C)n2n1
",3.26434,0.556720591507,2.5962381956341183
"C[C@@H](C[C@@H]1CCC[NH2+]1)Nc1cccc2ccccc12
",2.7561,0.859132822776,3.858435241268226
"O=C([O-])[C@H]1CCC[C@@H]1C[NH2+][C@@H]1CCOC2(CCC2)C1
",-0.1823,0.7930353939229999,5.547865848590286
"CN(C1CC1)[C@@H](C[NH3+])c1cccc(C(F)(F)F)c1
",2.0826,0.885240673757,3.3269463815266587
"CC[C@H](CC#N)Nc1cccc2c1CCCC2
",3.66958,0.83010879397,2.8567994800754555
"COCCN1CCC[C@@H]([NH3+])C1
",-0.6609,0.619196980021,3.6595485685069113
"C[C@H]1CCCC[C@H]1Oc1ccc(F)cc1C[NH3+]
",2.5251,0.861488483648,3.532313319144704
"C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1
",2.6321,0.799112415529,2.6662107562862194
"CCC1([C@@H](O)[C@@H](C[NH3+])c2c(Cl)cccc2Cl)CCCC1
",3.6502,0.832809033782,4.070627183045237
"COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1
",3.80294,0.868010254507,1.768549646048548
"C[C@H]1CN(C(=O)NCCOCC(=O)[O-])CC[NH+]1C
",-3.3187,0.5191369681620001,4.854037948225418
"Cc1ccc(C(=O)NC2COC2)cc1O
",0.8292200000000001,0.7667922744110001,2.057525238878963
"CC(C)[C@H](C)[S@@](=O)[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
",2.5780000000000003,0.901377312862,3.515926422102398
"CC(C)c1ccc(N2Cc3ccc(NC(=O)C4CCOCC4)cc3C2)cc1
",4.6953,0.817340185875,2.2134685653883164
"CN(C)S(=O)(=O)N1CCN(C(=O)c2cn(C)c3ccccc23)CC1
",0.7425,0.83407272152,2.2064551816123945
"COCc1ccc(S(=O)(=O)CC(=O)NCc2ccc(Cl)cc2)cc1
",2.5765,0.814005582297,1.9034084641507505
"Cc1c(C(=O)NC(=O)NNc2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1
",2.55542,0.459482543704,2.2906992681290705
"CC(C)C(=O)Nc1ccccc1C(F)(F)F
",3.2999,0.816392187876,1.7359825412824
"NCC(=O)c1ccc(F)cc1F
",1.1062,0.685865160156,1.9767160806386064
"C[C@H]1CCCC[C@H]1NC(=O)C[NH+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1
",0.006,0.713085961752,4.492747488292125
"COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1
",4.4246,0.664780307436,2.9669909464104616
"Cc1ccc(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)cn1
",2.71182,0.6824762562350001,2.258160632044317
"CC[C@@](C)([NH3+])C(=O)Nc1ccc(CCO)cc1
",0.5705,0.7133484986409999,3.1105964086127567
"Cc1cccc2c1N(C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)CCC2
",3.38592,0.7370029153100001,3.0612193964159653
"CC[NH+](CC)CC[C@H](N)c1cnccc1C
",0.70462,0.757060474956,4.2585466511627965
"CC[C@@H](Oc1ccccc1N)C(=O)c1cc(C)ccc1OC
",3.62612,0.63649525151,2.5348481178917392
"CCOc1ccc2nc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)sc2c1
",3.1644,0.555204578784,2.8517738836217714
"O=C(Nc1ccccc1C(=O)c1ccccc1)c1cnn(-c2ccc(F)cc2)c1
",4.4947,0.492399185206,1.9559654709717744
"O=C(C[C@@H](c1cccc(Cl)c1)c1ccccc1O)NCc1ccncc1
",4.279,0.656102579623,2.54681502192148
"CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1
",4.2451,0.8818003933700002,2.053196674494449
"CCS(=O)(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
",1.7504,0.791664274773,3.2644746693187963
"O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCC(n2cc[nH+]c2)CC1
",3.3442,0.7015446059010001,3.2253969677551813
"COc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
",2.0187,0.46553589449,2.0239859508431657
"COc1ccc(C(=O)N2CCC(n3nnc4c(O)nc(C5CC5)nc43)CC2)cc1
",2.2902,0.724735549428,2.5781183042830413
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccccc2N2CCOCC2)C1
",-0.3565,0.66401234895,3.7383518504684328
"CC[C@H](C)n1ncc(C(=O)NNc2ccccc2Cl)c1C1CC1
",4.1418,0.751433939942,2.9541125554316547
"Cc1cc(C(=O)Cn2cnc([N+](=O)[O-])c2)c(C)n1-c1nccs1
",2.53824,0.405804932134,2.839083042204603
"CCN(Cc1ccccn1)c1[nH+]c(C)cc(C)c1C(=O)[O-]
",0.90254,0.8305691636079999,3.649007280909624
"CC[NH2+][C@H]1CC[C@@H](N2CCC(OC)CC2)C1
",0.6016,0.776238025282,4.2833738915822455
"CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1
",3.69838,0.448663271281,3.081743272654116
"C[C@@H](O)CNC(=O)NC[C@H]1CCS(=O)(=O)C1
",-0.8989,0.631521105441,3.1974262054968454
"CC[C@](C)([C@@H](N)c1cc(C)cc(C)c1)[NH+]1CCCCC1
",2.54074,0.867405011098,4.478695994234045
"CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1CC
",4.6753800000000005,0.641975012239,3.1130474155175074
"Cc1cc2n[nH]c(=O)n2c(N2CCOCC2)n1
",-0.43738,0.7526735447859999,2.6586138345878094
"Cn1cc(C(=O)OCC(F)(F)F)c(C(C)(C)C)n1
",2.4367,0.7703434273890001,2.634127466125694
"CC(C)(C)[C@@H](O)[C@]1(C[NH3+])CCCc2ccccc21
",1.9096,0.829954450413,3.9845786075660783
"COc1ccc(NC(=O)C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1C
",3.24292,0.660395659436,2.522324077120484
"CCOc1cccc(CO)c1OCc1cc(F)cc(Br)c1
",4.0582,0.8184080112980001,2.1302078968337352
"O=C(N[C@H]1C=C[C@@H](C(=O)[O-])C1)c1ccc(CO)cc1
",-0.3967,0.74780772394,3.5479907098562413
"COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cn[nH]c2)cc1OC
",2.3428,0.8946532476350001,2.836138589841504
"O=C(Nc1ccncc1)c1ccc(COc2ccccc2Br)o1
",4.2684,0.696106700679,2.0330251920323867
"COc1cccc([C@H]2[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H](C)Nc3ncnn32)c1OC
",3.57044,0.638669932434,3.7453437976957584
"CCCCc1noc([C@H](C)Sc2ncnc3sc(C)cc23)n1
",4.57862,0.464083483695,3.2198418127215005
"Cc1cccc(/C=c2\sc(=C(C#N)C#N)n(C3CC3)c2=O)c1C
",1.8882,0.853184654546,2.9268892235232844
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ncc(Br)cc1CCl
",2.2288,0.819528510324,4.960665257068211
"CCOCc1ccc(CNC(=O)c2cc(C#N)cs2)cc1
",3.08628,0.880472468769,2.206504389662939
"C[C@@H]1CCc2c(sc(N)c2C(=O)NC(N)=O)C1
",1.2636,0.710551192363,2.985002763127808
"CCCCC(=O)Nc1cccc(NC(=O)c2ccco2)c1C
",3.96902,0.8182926610629999,1.8632816698418448
"c1ccc([C@H](C[NH2+][C@@H](c2ccccn2)C2CCCC2)N2CCOCC2)cc1
",2.9498,0.8115569032969999,3.677835733330204
"O=C(NCc1ccccc1)c1csc(-n2cccc2)n1
",2.8638,0.794008146842,2.0665238788334204
"CCCCCCn1cnc2cc(C)c(C)cc21
",4.23344,0.674454464596,2.037083889532864
"CCN(C(=O)c1ccc(-n2ccnn2)cc1)c1cccc(F)c1
",3.0731,0.7350116057889999,2.252086626120688
"CCNC(=O)Cc1csc(NC(=O)c2ccc(OC)c(OC)c2)n1
",2.0912,0.802154025693,1.9626452035307764
"COc1ccc(CNC(=O)C(=O)Nc2cccc(C)c2Cl)cc1O
",2.6175200000000003,0.7388299595460001,2.0661999368571506
"Cc1nc(-c2ccc(CCNC(=O)C3CCCCC3)s2)cs1
",4.41902,0.8416156891779999,2.259136578340604
"Cc1nccn1C[C@H](O)COc1ccc(Br)cc1
",2.39392,0.922541921351,2.5593646507574292
"CC[C@@H]1NN([C@@H](C)C(=O)NCCC2=c3ccccc3=[NH+]C2)C(=O)c2cc3occc3n21
",-0.4372,0.523489908285,4.8000309724536505
"COCc1nc(-c2cccc(CN3CCN(C(=O)c4ccc(F)c(OC)c4)CC3)c2)no1
",2.9887,0.553068317054,2.2669736153056355
"C=CCOc1cccc(C(=O)NCC2CC[NH+](C)CC2)c1
",0.9059,0.7759932230840001,3.2484159281244773
"CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCOC[C@H]1C
",1.8274,0.926145856341,2.830705466321937
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN=C1SCc1cccc(C(F)(F)F)c1
",4.3588,0.532119563923,2.4775341718815973
"Cc1cccc(-c2nnc([S-])n2CC(=O)N2CCC[NH+](C(C)C)CC2)c1
",0.68492,0.8155065978399999,4.220591991362998
"COc1cccc(C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)c1
",2.80692,0.861108591805,2.3669848680753263
"Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3csc(-c4cccs4)n3)CC2)cc1
",3.71682,0.593992740798,2.243206534125489
"COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)c1
",2.9819,0.719868798704,2.436896883877329
"C[NH2+][C@H](c1cc(C)cc(F)c1)c1ccccc1Br
",3.17922,0.883741902882,3.4593434199881963
"COc1cc(F)cc(CNC(=O)CC2(N3CCOCC3)CCCC2)c1
",2.4856,0.8555966376199999,2.5375762361766423
"Cc1ccc(C)c(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N(C)C)ccc3n2)c1
",4.52966,0.526208786949,2.775967763532746
"O=C([O-])c1cc(S[C@H]2CCOC3(CCC3)C2)ccn1
",1.6389,0.8479205206460001,4.312147393055542
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(CC(=O)N2CC[NH+](C)CC2)c1
",-0.0505,0.827469841771,4.084231478356196
"CCCN(C(=O)N[C@@H]1CCOC1)[C@@H]1CC[NH2+]C1
",-0.4674,0.7273621731059999,4.477072777543448
"C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N1CCCC1
",3.4914,0.586656939289,2.5756963566702002
"O=C(Nc1nncs1)c1cccc(-n2ccc(C(F)(F)F)n2)c1
",2.9949,0.787947971206,2.4494420214945443
"C[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1Cl)c1cccc2ccccc12
",4.039,0.587861267862,2.434774101463228
"CCOc1ccc2nc(S[C@@H](C)C(=O)OC)[nH]c2c1
",2.6152,0.6714446585870001,2.619858545648519
"CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1csc(C)n1)CC2
",2.46652,0.59892294335,2.6275440688798906
"CCn1c(=S)[nH]nc(C)c1=O
",0.62921,0.641965725945,2.465596622769379
"CC(C)C[C@@H]1CCCCC[NH+]1CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
",0.51,0.653765876978,4.418077120592294
"C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
",3.2458,0.716647521576,2.121306583124204
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C2C(C)(C)C2(C)C)C1
",0.8504,0.7801073380429999,4.539417765302751
"CCOC(=O)c1nnnn1CCc1ccsc1
",1.154,0.756026946603,2.6519139915736805
"COc1ccc(NC(=O)C2CCC(C[NH3+])CC2)c(OC)c1
",1.6906,0.8741713755480001,2.4350603088285183
"CC[NH+](CC)CCCNC(=O)c1sc2cc(F)ccc2c1Cl
",2.7384,0.740797533187,3.30900633322711
"CCc1ccc([C@H](C)NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
",2.9731,0.490872142509,2.3926646749889766
"Cc1c(N)cc(C(=O)O[C@H]2CCOC3(CCC3)C2)cc1F
",2.97482,0.6658016529190001,3.5763502927748645
"CC[NH2+][C@H]([C@@H](C)CC)[C@@H]1CCOC2(CCCCC2)C1
",3.1139,0.803830643177,4.978678669103107
"O=C1CCSC[C@H](C(=O)Nc2cc(F)ccc2F)N1
",1.525,0.874675341812,2.819154336649971
"C[C@H](c1cccc(N)c1)N(C)C(=O)N1CCCC1
",2.4774,0.815495172926,2.583809573834351
"CCNC(=O)CN(CC)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
",1.9555,0.6249570500739999,2.181360928124477
"CC[C@@H](C#N)NC(=O)c1ccc2cc[nH]c2c1
",2.19988,0.845963274649,2.8317359989137607
"O=C(Cc1csc(-c2cccc(F)c2)n1)NCCOc1cccnc1
",3.0819,0.652173581445,2.162213933753039
"CCC(=O)NNc1cccc(Cl)n1
",1.5881,0.579454725401,2.346812826931904
"CCc1c(Cl)ncnc1NCC(C)(C)S(C)(=O)=O
",1.9275,0.8442839973530001,2.9514236092979704
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CSc1ccncc1
",3.6715,0.7663051419210001,2.698543704272572
"O=C(c1cc[nH]n1)N1CCC[C@H](CCc2c(F)cccc2F)C1
",3.1729,0.9273593055,3.1131260606764086
"CN(CCc1ccc(Br)cc1)Cc1ccc(CO)o1
",3.2089,0.8729849942100001,2.137364328139901
"O=c1cc([O-])cc(-c2ccc(Cl)cc2)o1
",2.0338,0.744045380265,2.636295756166554
"Cc1nc2ccc(-c3ccc4nc(C)oc4c3)cc2o1
",4.25284,0.494474187708,2.3469805168768474
"O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NN1CCOCC1
",2.0761,0.86240674597,2.335444452341667
"Cc1cc(C(=O)NCc2cccc(F)c2)c(C)n1C1CC1
",3.50894,0.895778664776,1.9640234612809755
"CCCNC(=O)Nc1ccccc1C(=O)OC
",2.0047,0.7895958019399999,1.6200125720205882
"C[C@@H]1C[C@H](N(C)Cc2ccc(-c3ccccc3)o2)CC[NH+]1C
",2.444,0.935624397193,4.113021806717782
"CC(C)CC[C@@H](C)[NH2+]CC(=O)NC1CC1
",0.6531,0.652354717916,3.8749804204925056
"CCS[C@H]1CCCC[C@@H]1NC(=O)N(C)Cc1ccccc1O
",3.5979,0.8488785595,3.2341406279896634
"Cc1cccc(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1C
",5.10594,0.639846212404,2.2727525663867367
"CC(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(F)cc1)C(C)C
",4.3093,0.622513848541,2.9516820487124957
"NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)OC1CCCCC1
",1.7317,0.512600452915,2.2650787418021423
"C[C@H]1CN(C(=O)NCC(C)(C)c2ccc(F)cc2)C[C@H](C)O1
",2.9221,0.924487899559,2.99490894064475
"C[NH+](Cc1cccc(F)c1)Cc1ccco1
",1.6336,0.8358033887649999,3.700297365665684
"COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cccc(O)c3)C[C@H]21
",3.2829,0.813013428944,3.5940497631278925
"CCCNC(=O)NCc1ccc(C)cc1OC[C@H]1CCOC1
",2.61952,0.811395717501,2.641356098435788
"c1ccc(C[NH+]2CCC(c3nc4ccccc4o3)CC2)cc1
",2.7903,0.799789739228,3.2346044760678763
"COc1ccccc1N1C(=O)C[C@@H](Sc2ccc(Cl)cc2)C1=O
",3.7728,0.7662836140979999,2.526555506615086
"O=S(=O)(NC[C@H]1C[C@@H]2C=C[C@H]1C2)c1ccc(F)cc1
",2.3162,0.862153108011,3.892205027795588
"CC(=O)Nc1ccc([C@H]2O[C@]2(C(N)=O)C(=O)NCc2ccco2)cc1
",0.8498,0.5375030611739999,3.3475931932610106
"C[C@H]1CN(CCCCNC(=O)c2nc(C3CC3)n3ccccc23)C[C@@H](C)O1
",2.8309,0.756413418592,3.2463841626786323
"CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
",2.8176400000000004,0.5711494358020001,2.9419097645924843
"O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)Nc1ccc(Cl)cn1
",2.9588,0.668589603345,2.9032013518118376
"CCc1ccc(S(=O)(=O)[N-]c2cccc(CN(C)C(C)=O)c2)s1
",3.6829,0.7751939169040001,3.301287025721087
"Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)c1
",3.63956,0.402063193791,2.436719139043604
"Cc1c(Cl)cccc1-n1c(SCCNS(C)(=O)=O)nc2ccccc2c1=O
",2.98882,0.370425949091,2.2717247310687902
"C[C@@H](NC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
",3.7888,0.481925279586,3.0173927583552373
"CC[C@](C)(NC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)[O-]
",0.1046,0.799241964659,2.9110354276152637
"CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O
",4.3085,0.492543586473,2.2937462439420604
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)c1ccccc1)C2
",3.6312,0.8385565815199999,3.6854067210708674
"O=C1CCC[C@@H]1CC[S@@](=O)c1cc(Cl)ccc1Cl
",3.8603,0.8192130735600001,3.4958796248345236
"CC(C)NC(=O)CN(C)c1nc(C(F)(F)F)ccc1C[NH3+]
",0.8031,0.858808190748,3.0950248791734283
"Cc1ccc(OCC(=O)N[C@H](C)C(C)C)c(C[C@@H](C)[NH3+])n1
",1.1024200000000002,0.800590673196,3.617315632461591
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnn2c1OCCC2
",3.5901,0.882114907177,2.605154436435372
"Cc1nc(C)c(CC(=O)OCc2cccc(OC(F)(F)F)c2)c(=O)[nH]1
",2.57124,0.8311593405359999,2.509324765588408
"COc1ccccc1[C@@H](NC(=O)c1ccc(Sc2ccccn2)cc1)c1nccn1C
",4.4943,0.447340242598,2.788125236060216
"Cn1ncnc1CCNC(=O)N1CCC[C@H]1Cc1ccccc1
",1.7743,0.921582755833,2.7440295258679352
"Cc1ccc(F)c(-c2ncccc2C(=O)[O-])c1
",1.55962,0.793429806638,2.464710444361014
"Cc1ccc(O)c(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1
",2.23612,0.798819361217,4.0425075386993035
"CC[C@H](C)C[NH+](C)[C@@H](C)[C@H](N)c1ccc(C)cc1
",1.94412,0.797407440005,4.327859470457171
"COCC[NH+]1[C@@H](C)CN(Cc2cccnc2C)C[C@H]1C
",0.5139199999999999,0.8682145025749999,4.497003805362024
"Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3F)CC2=O)cc1Cl
",3.77912,0.891669418582,2.3582982170448545
"C#CCN(CC#C)C(=O)c1cncc(C(=O)N(CC#C)CC#C)c1
",0.4988,0.7325822380850001,3.3400712655284788
"CCc1ncc(C[NH2+][C@@H](CCO)C2CC2)s1
",0.9299,0.757006252299,4.36341154626769
"CCc1cccc[n+]1[C@@H](C)C(=O)Nc1ccc(Br)c(C)c1
",3.80712,0.8122407739249999,3.085538999043836
"C[C@H]1c2ccccc2O[C@@H]1C(=O)Nc1cn(C)nc1-c1ccccc1
",3.5903,0.776945609298,3.1248941273269435
"COc1ccc(C)cc1C(=O)[C@]1(C)CCCO1
",2.75542,0.750184726439,2.9737778360659703
"COc1cc(C)ccc1NC(=O)C(=O)N[C@H](C)C[NH+]1C[C@@H](C)C[C@H](C)C1
",1.0076200000000002,0.694376291415,4.231784927077026
"COCCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
",3.0759,0.561276170785,3.14327950928619
"Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1
",1.80522,0.636695909749,2.277811828985934
"C[C@@H]1CCc2ccccc2N1Cc1nc(C2CC2)no1
",3.2883,0.842519254356,2.8205247018545627
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)cc1
",1.79322,0.68236356867,3.136618551621352
"CC[C@@H]1C[C@@]1(O)c1cc(Br)ccc1F
",3.2057,0.851155459421,3.4276448331177445
"Cc1ccnc(NC[C@H]2CCC[NH+](Cc3ccccc3)C2)n1
",1.69202,0.8895052251510001,4.027784266088538
"Nc1ccc(SCCC(=O)Nc2ccccc2)c(Cl)c1
",4.0431,0.623699723349,1.893124702274028
"COc1cccc2c1NC(=O)/C2=N\NC(=O)c1ccccc1Cl
",2.4348,0.848558926917,2.370621193092177
"COc1ccccc1C1CCN(S(=O)(=O)c2ccccc2Br)CC1
",4.026,0.73753111367,1.9818015822705612
"Cc1cc(C[C@@H](C)N[C@@H](c2cccnc2)C(C)C)n[nH]1
",3.0310200000000003,0.840191082376,3.359246323904377
"CCN(Cc1ccccn1)C(=O)NCc1ncc(C)c(OC)c1C
",2.83374,0.8791022944519999,2.4212318855055184
"CCSc1nc2n(n1)[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)C(C(N)=O)=C(C)N2
",4.3967,0.490795300697,3.1853024038923854
"Cc1noc(C)c1CCC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH+](C)C3)C1
",0.99104,0.8629040605920001,4.2240665896591185
"COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc2ncccc12
",2.5523,0.8599703133869999,2.3582188619018267
"CCS[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-n2ccnn2)cc1
",3.0614,0.904444300599,3.2714732209553645
"C[C@H](NC(=O)c1ccoc1)C(=O)OCc1ccccc1
",2.1413,0.850405273714,2.406088501938326
"COc1cc(C)c([C@H](C)NC(=O)c2ccc(-c3cnco3)cc2)cc1OC
",4.15822,0.681625223628,2.6296944173727645
"CC(C)CCOCCS(=O)(=O)c1nccn1C
",1.2565,0.700496369609,2.649682635352262
"CCOc1ccc(NC(=O)C(=O)NCC#N)cn1
",0.058579999999999986,0.594736320691,2.2984071182996075
"Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)nc(C)c1CC(C)C
",1.56294,0.759218925821,2.4742016541457126
"CS(=O)(=O)[C@H]1CCC[C@H]([NH2+]Cc2cnn(Cc3ccccc3)c2)C1
",1.3506,0.866077210385,3.956365912531625
"Cc1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1-c1ccccc1
",3.82502,0.473088195621,2.138437188189867
"CN(C)c1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c12
",-1.4962,0.663428485962,3.9432848465950383
"Cn1c(NC(=O)c2cc(Cl)ccc2Cl)cc(=O)n(C)c1=O
",1.6431,0.91854445864,2.1620059830695317
"Cc1nc(C(C)(C)c2ccccc2)sc1-c1nc([C@H]2CCOC2)no1
",4.33132,0.667830697804,3.2280696917113865
"Cc1cc(C)n(-c2ccccc2NC(=O)NCCc2ccc3c(c2)OCO3)n1
",3.58204,0.6938461428899999,2.2166707925259104
"Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C
",3.1768400000000003,0.7569144895450001,2.1769776546513477
"C[C@@H](CC1CCCCC1)C(=O)N1CCCC[C@@H]1CC(N)=O
",2.8494,0.840974393565,3.118575787984036
"O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1)c1cccs1
",4.8178,0.437551544294,2.699242650635576
"CCc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CC[NH+](C)CC4)n3)CC2)cc1
",0.19302,0.7264109672619999,3.1410460112947054
"O=C(NCc1cscn1)OCCO
",0.3616,0.7556712777050001,2.4816638664329425
"CCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc(C)cc2)c1=O
",2.86378,0.733431200467,2.364917634572752
"CCc1ccc2oc([C@@H]3C[C@H](OC)C[NH2+]3)nc2c1
",1.4134,0.901230481044,4.2530211869647
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)CSC1=NN[C@H](C)N1C
",-1.6061,0.7482543620379999,4.855831589809329
"Cc1ccccc1COC1CCN(C(=O)C[C@H]2CSCCS2)CC1
",3.74132,0.7719848481,3.1426178529313544
"CN(Cc1cnn(C)c1)C(=O)[C@@H]1C[C@H](O)CN1C(=O)COc1ccccc1
",0.4193,0.811005324323,3.1024665250531003
"O=C(Nc1ccccc1Cc1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
",4.6236,0.362116405978,2.143751486319092
"CCCCCC(C)(C)CNC1=[NH+]CCCC1
",1.8455,0.667357140845,3.804286936886793
"Cn1ccnc1[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccccc1F
",3.3568,0.7733716763249999,2.672880241161936
"Cc1cccc([C@H]2CCc3nc(N)sc32)c1
",3.1118200000000003,0.806684121339,2.9853572318864194
"CSc1ccc(Cl)cc1NC(=O)c1ccc(Cn2ccnc2)cc1
",4.559,0.650823725068,2.100367921046874
"CNC(=O)[C@H](C)CN(C)c1ccc2cc(C#N)ccc2n1
",1.92478,0.935388082574,2.9636188398926415
"COC(=O)C1=C(C)C(C(=O)COc2c(Cl)cc(C#N)cc2OC)=N[C@@H]1C
",2.50078,0.706444255263,3.4011692636797233
"COc1ccc(N2C(=O)N=C([O-])/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3Cl)C2=O)cc1
",3.3565,0.316330593143,3.045310276167351
"C1CC[NH2+][C@](C2CC2)([C@@H]2CCOC3(CCCC3)C2)CC1
",3.012,0.816562056399,5.00416667923424
"CC(=O)N1C[C@H](C)CN(CC(=O)c2c[nH]c3ccccc23)c2ccccc21
",3.8598,0.6979072820640001,2.8533938679222164
"CCCN(C)C(=O)NCCc1csc(-c2ccccc2)n1
",3.404,0.870865718988,2.1045713127398606
"O=C([O-])C(F)(F)[C@H]1CCCc2cccnc21
",0.8867,0.763490594625,3.6152039938201375
"COc1ccc(/C=N/NCc2ccccc2OC)c(OC)c1
",2.8361,0.626449461051,2.0570596209230203
"CC(C)CCNC(=O)[C@@H](C)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",1.1657,0.756547312207,2.860887354751694
"CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)[nH]1
",1.8595,0.733418678639,3.1872155309864687
"CCO[C@H](C)c1nc(-c2cccnc2)cs1
",3.3026,0.799576321549,2.7869508773713694
"COc1ccc(CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1
",3.5013,0.250852771127,2.372448566386737
"Cc1cc(O)ccc1NC(=O)CCCn1ccc2cc(Cl)ccc21
",4.72762,0.629443930092,2.080445247428933
"Cc1cc2ncn([C@@H](C)[C@@H](C)C[NH2+]C(C)C)c2cc1C
",2.8220400000000003,0.887631973794,4.1770221480802014
"O=[N+]([O-])c1ccc(N[C@@H]2CCC[NH+](Cc3ccccc3)C2)nc1
",1.6492,0.655631510542,4.009816274916329
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(N2CCOC2=O)cc1
",3.8338,0.874614865158,3.2577971582351406
"CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccccn1)C(=O)Nc1ccc(C)c(Cl)c1
",5.37252,0.272359389688,2.9458276197396405
"COc1ccc(/C(C)=C/C(=O)NCCc2ccc[nH]2)cc1
",2.7855,0.7966036682790001,2.331299774278325
"Cc1cc(C)c(C(=O)N2CC(c3cccnc3)C2)c(=O)[nH]1
",1.62634,0.918397250475,2.420213646957368
"CCC[NH+]1CCC[C@@H]([C@@H](C)[NH2+][C@@H](C)CC)C1
",0.4417,0.6722112928499999,6.1692013484849175
"CC(C)[NH2+][C@]1(C[NH3+])CCCS[C@@H]1C
",-0.1456,0.6808590408740001,5.834814234565722
"CC(C)Cn1ccnc(NC[C@](C)(O)c2cccs2)c1=O
",2.2804,0.860632903217,3.2630825003700963
"Nc1c(NCc2ccccc2)ncnc1N(Cc1ccccc1)c1ccccn1
",4.4042,0.471937837267,2.277337730107986
"N#Cc1nccnc1NC[C@@H](O)COc1cccc(C(F)(F)F)c1
",2.21888,0.841409971754,2.921867677435209
"CCN1CC(=O)Nc2cc(C(=O)N[C@@](C)(CC)c3nc(C)cs3)ccc21
",3.28512,0.830235679903,3.3615748680753277
"CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C
",2.89922,0.827753412515,2.088559056910944
"CC(C)[C@H](C)CNC(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-0.5,0.819361518857,3.5608181199229567
"CN(C(=O)OC(C)(C)C)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1
",2.4598,0.874849082983,3.58014901700777
"COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CC[NH+](C3CC3)C2)c1
",0.0493,0.755738610051,4.070018241047212
"CCN1CC(=O)N(CCCC(=O)c2cccs2)CC1=O
",1.4017,0.753068232586,2.5517809052815466
"C[C@]12C[C@@H](O)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]
",0.8626,0.5637179034359999,4.657837950463887
"COC(=O)c1ccc(C(=O)O[C@@H](C)c2ccc(Cl)s2)o1
",3.6991,0.7826577639110001,2.93472348169541
"C/[NH+]=C(/NCc1ncc(C(C)(C)C)o1)N[C@H]1C[C@](C)(OC)C1(C)C
",0.9213,0.571237725459,4.7413386759095495
"CCN(C(=O)Nc1ccccc1N1CCCC1)C1CCCCC1
",4.4733,0.85072474301,2.0530318510450165
"CCCN(CC)S(=O)(=O)c1ccc(N)cc1Cl
",2.3428,0.840753739145,2.1671250433790163
"CN(CC1=NC(=O)[C@@H]2SC=CC2=N1)C(=O)[C@@H]1CC=CCC1
",1.8099,0.7522444477600001,4.4917953577363186
"CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CCC(=O)N(C)C)O3)n1
",2.807,0.5290710368899999,3.165969701842293
"C[C@H]1C[C@H]([NH2+]C[C@](C)(O)c2ccc(F)cc2F)CN1C
",0.8283,0.8737365639579999,4.48981937312759
"COc1ccccc1CC(=O)Nc1nnc(-c2ccncc2)s1
",2.7899,0.775184088315,2.049869968151789
"O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1
",4.3617,0.284684508339,2.0942013536930983
"CC[C@@H](COC)NC(=O)c1cc(C(F)(F)F)ccc1NC
",2.9019,0.842362810019,2.6927013616811983
"CCc1nc(C)sc1CN1C[C@H](C(C)C)[C@@H]([NH3+])C1
",1.71222,0.91037131207,4.191914871302343
"COc1cc(NC(=O)N2CCC(C[NH+]3CCC(C)CC3)CC2)cc(OC)c1OC
",2.2711,0.762343906522,3.261208823960249
"COC[C@@H](N[C@@H]1CC[NH+](C2CC2)C1)c1ccc(F)c(F)c1
",1.0615,0.8321030980740001,4.622758236847157
"CC[NH+]1CCC([C@H](C)Nc2cc(OC)ccc2OC)CC1
",1.819,0.845339643749,3.8277198334636533
"Cc1ccc(C2=C3C(=O)N=C(CSc4nnnn4C4CC4)N=C3S[C@@H]2C)cc1
",3.33482,0.690210886047,3.764187346351252
"C[C@@](O)(CNC(=O)NCc1cccs1)c1ccccc1
",2.455,0.791497580623,2.5924893116549264
"CC[C@@H](NC(=O)Nc1cc(C)ccc1OC)c1cccs1
",4.33792,0.8270204630069999,2.4449419977400564
"Cc1cc(OC(=O)c2cnc([C@@H]3CCCO3)s2)ccc1F
",3.66132,0.624003708626,2.9909605375053747
"CC(C)(C)CC(=O)Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1
",4.2573,0.484265553718,2.7099224098961034
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1
",3.8532,0.499391710929,2.2530811569837947
"CC1CC[NH+](CCNC(=O)[C@H]2Cc3[nH+]c[nH]c3CN2)CC1
",-1.7259,0.565397645028,5.479154257555816
"CC[C@@H]1NCC(=O)N(C[C@@H]2CCCN(S(C)(=O)=O)C2)C1=O
",-0.605,0.728737005072,3.431701390124981
"Cc1[nH]cnc1C[NH+]1CC[C@@](O)(C2CCOCC2)[C@H](C)C1
",0.30052,0.7687771202770001,5.027545146886271
"CN(Cc1nc2ccccc2s1)C(=O)Cc1c(F)cccc1Cl
",4.2899,0.675391399427,2.148503323269692
"Cc1ccc(O[C@@H](C)CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1
",2.68814,0.7831166065649999,2.841588284316632
"CC[NH+]1CC[C@H](N(C)C(=O)Cn2cc(Br)ccc2=O)[C@H](C)C1
",0.3824,0.850543769458,4.6230902682562425
"C[C@@H]1CCCC[C@@]12NC(=O)N(CCOc1ccc(C#N)cc1)C2=O
",2.43778,0.8609419803560001,3.4619490149284573
"COCCCN(C)C(=O)C(=O)Nc1ccc(C)nc1Cl
",1.47682,0.512690037448,2.4294568210324616
"C[C@H]1CCC[C@@H](C)[NH+]1C[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2
",1.8489,0.859637141851,4.38209262899826
"CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S
",4.1825,0.48786467527,2.372258665472861
"CCOc1cc(F)ccc1NC(=O)NCc1cn(-c2ccccc2)nn1
",3.1268,0.702400016602,2.140942720232891
"Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C(=O)COC1CCCCC1
",3.3947199999999995,0.827628337794,3.0130262758458546
"C[C@H](Cc1ccccc1F)C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1
",3.1692,0.804514017922,2.8852099369044066
"CC(C)[NH+](CC1CC[NH2+]CC1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",-0.3911,0.7521498639640001,5.770612361740383
"CC(C)NC(=O)C(=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",1.8249,0.4691944808120001,2.174547473115972
"CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1[C@@H](C)CC
",5.47692,0.704274854759,2.717688023648014
"O=S(=O)(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1
",1.4369999999999998,0.5419124604869999,2.4097917993492803
"Cc1nc(CNC(=O)C[C@H](C)CC(C)C)c(C)s1
",3.44844,0.840174418485,3.0237011892189645
"CSc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
",5.2727,0.400470502089,2.9157154089423787
"Cc1nc([C@@H]2CCCN(C(=O)CCc3ccccc3)C2)ncc1C(=O)NCc1ccccc1
",4.05382,0.5770612581319999,2.6618220009328635
"CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1cc(Br)cnc1N
",3.4303,0.734965000987,2.3336048319620453
"Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NNC(=O)c2ccccc2)c1
",3.34692,0.805195740579,2.3716586549220877
"C[C@@H](NC(=O)NCC1(c2ccccc2)CCC1)c1nncn1C
",2.2972,0.890950813089,2.8835562166742577
"O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
",3.3721,0.617003714637,2.2543116218259343
"C[C@H](NC(=O)Cc1ccc(OC(F)F)cc1)c1ccncc1
",3.1029,0.880657116382,2.4226229541607047
"C=CCc1cccc(/C=N/NC(=O)COc2ccc(I)cc2)c1O
",3.2544,0.298224366079,2.408996152406308
"CCOC(=O)[C@H](C)S(=O)(=O)c1cccc(F)c1
",1.551,0.777691074349,2.5108250373753
"COC(=O)[C@H]1[C@H](c2cccc(F)c2)NC(=S)N(c2ccc3c(c2)OCCO3)[C@@]1(O)C(C)C
",3.1665,0.524676616731,3.8142040121516807
"O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1
",3.9302,0.336728448085,1.919438926820696
"CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)c1ccco1
",3.2519,0.7838982145129999,2.767691034142965
"CC(C)=CC[NH+]1CCC2(CC[C@H](CNC(=O)c3cc(C)n(C)n3)O2)CC1
",1.02102,0.7808364500920001,4.784957232988363
"Cc1cc(NC(=O)C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)n(C)n1
",2.63632,0.836254031232,2.5322765109019176
"CC[NH+](C)C[C@@H]1CCN(C(=O)NCC2(C)Cc3ccccc3C2)C1
",1.3576,0.8494052051250001,4.1679880254570625
"O=C([O-])[C@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2
",2.9938,0.766761346321,4.251304654442326
"Cc1ccc(CNC(=O)[C@H]2CC[NH2+][C@@H]2C)cc1F
",0.72212,0.83086184549,3.8379820863729854
"COC(=O)[C@@H](C)[C@H](C)Nc1ccc(C)cc1C
",2.9129400000000003,0.808470886627,2.8708467806831663
"Cc1nc2ccccc2n1CCNC(=O)c1cc(Cl)cc(Cl)c1
",4.0815199999999985,0.7435860249609999,2.0125042700152527
"CC(C)[C@H](CNC(=O)N(C)Cc1ccncc1)c1ccccc1
",3.6628,0.860874863163,2.5988878143073944
"Cc1ccc(Cn2c([C@H](C)O)nc3ccccc32)cc1
",3.44632,0.771568804308,2.2613281780516883
"O=C(NCCc1c[nH]c2ccccc12)NCc1nnc2n1CCCCC2
",2.5277,0.658209391866,2.3508748441090166
"O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCC1
",1.0883,0.573170390153,2.5482665193213747
"COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CN2CCOCC2)cs1
",3.3573,0.72525432698,3.260243587174033
"CC(C)(C)c1nc(C[NH+]2CCN(CCO)CC2)no1
",-0.9401,0.774746418157,4.050320641637724
"CCCn1cc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)cn1
",2.25732,0.917642441703,2.109983357186758
"Cc1cc([C@@H](C)NC(=O)NCc2ccco2)cc(C)c1F
",3.59594,0.881064400561,2.6959297152242083
"C[C@@H]1CN(c2ccccc2C[NH+]2CC[C@H](Oc3cccnc3)C2)C[C@@H](C)O1
",1.9314,0.8805248968899999,4.418727662096852
"CCC(CC)NC(=O)COc1coc(CO)cc1=O
",0.8157,0.77683587825,2.5047729080215597
"CC(C)c1ccc(C(=O)NCc2cnn(C)c2N)cc1
",2.0557,0.898436143092,2.1596749562305995
"C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)c1cccc(Cl)c1
",4.2293,0.45137142197,2.620156860843053
"CCn1cc(C)c(C(=O)[O-])c1CC(=O)NCc1cccc(C)c1
",1.34724,0.8840830140799999,2.654084827918888
"CC(C)NC(=O)[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCC[NH+](C)C2)C1
",0.1107,0.708503278317,4.401424069369542
"CCC(CC)N(CC(F)(F)F)C(=O)[C@H]1CC[C@H](C[NH3+])O1
",1.3554,0.8132239097920001,4.255643338210826
"CC(=O)Nc1c(Cl)c(Cl)c(NC(C)=O)c2n[n-]nc12
",1.8106,0.887285480747,3.841553015922708
"CCN(C[C@@H](C)C#N)C(=O)c1csc(C#CCO)c1
",1.71368,0.858181061497,3.490106748171687
"CC[NH2+]C/C=C/c1ccc(C(=O)OC)o1
",0.6627,0.583842311795,3.648868283639082
"Cc1cc(C(=O)N(C)C[C@@H]2CCCCO2)sc1C#CCO
",2.04142,0.873611201375,3.3755795466318417
"COc1cc(/N=C2/N=C([O-])S/C2=C\c2cccc3nccnc23)cc(OC)c1
",3.1812,0.668415895788,3.2388417326968506
"C[C@H](Cl)CC[NH2+]C[C@H]1CSc2ccccc21
",2.4567,0.6322494153379999,4.4983354300437846
"Cc1nccn1-c1ccc(CNC(=O)Nc2ncnn2C)cn1
",1.0259200000000002,0.759059206637,2.700072640106701
"Cn1ncnc1NC(=O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1
",1.9317,0.904179852909,3.0148456034161644
"CCn1cc(C(=O)NCc2scnc2C)cn1
",1.59792,0.904135935452,2.4479194664559407
"C[C@@H]([NH2+]CCCN1C(=O)COc2ccccc21)c1ccc(N(C)C)cc1
",2.1927,0.778018321981,3.4420918119422717
"O=C(CCn1ccnc1)NC[C@H]1Cc2ccccc2O1
",1.3931,0.903284463378,2.692521865007014
"CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)cc(OC)c1OC
",3.1275,0.651934247281,3.08360179115225
"C#CCN(CC#C)C(=O)CCSc1ccc(F)cc1
",2.4029,0.586918793367,2.6890321075303216
"CC(C)[NH2+][C@]1(CO)CCC[C@@H](Sc2ccc(Br)cc2)C1
",3.1867,0.834934789905,4.280569400827454
"O=C(NCC1(O)CCOCC1)[C@@H]1CCN(c2cc(F)cc(F)c2)C1=O
",0.9754,0.8016208687180001,3.1741940873157817
"C[C@H]([NH2+]Cc1ccc(COC2CCOCC2)cc1)c1cncc(F)c1
",2.7409,0.834998880489,3.5616558877071713
"COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)c(C)c1
",4.61934,0.605344478286,2.1864268849149457
"C[NH2+]C[C@@H](C)C(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C
",-0.28136,0.720018388142,3.525460582287128
"COCCCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
",1.9613,0.475304858727,2.0017811735639266
"Cc1csc(Sc2ccc(C(=O)NCC(C)C)cc2[N+](=O)[O-])n1
",3.89672,0.609393677739,2.352287025721086
"C[C@H]1CN(C(=O)CCCNC(=O)c2cccs2)CCN1C1CC[NH+](C)CC1
",0.4679,0.7053080739219999,3.8251241376524847
"COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccncc2)c1
",3.90194,0.397151045271,3.305042336419298
"C[C@H](OC(=O)c1ccc(F)cc1OC(F)F)[C@H]1CCOC1
",3.0089,0.776202430934,3.254010715826503
"OCc1c(-c2ccccc2)c(-c2ccccc2)c2n1CCC2
",4.2606,0.7343498048229999,2.2272755465358696
"COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
",3.5137,0.561946005043,2.3633129429855746
"Cc1cccc(Nc2ncc(Cl)cc2F)c1
",3.92612,0.826137051125,1.9818653984252563
"Cc1[nH+]ccn1CCN(C)C(=O)c1cc(COc2ccccc2F)[nH]n1
",1.82402,0.7046498129180001,3.349617847052018
"Cc1ccccc1N[C@@H](C)C(=O)N(C)Cc1cccc(F)c1
",3.59312,0.892069740126,2.3504695554705552
"Cc1cc(OCC(=O)Nc2ccc(CNC(N)=O)cc2)ccc1C(C)C
",3.3042199999999995,0.6987382551160001,1.948250643309814
"C[C@H](C[NH+]1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)n1cnnn1
",0.0304,0.764584511095,4.220971076747387
"CCN(Cc1cccc(C)c1)C(=O)c1occc1C
",3.55874,0.818595133185,2.119471875309713
"C[C@H](C(=O)NC[C@H](O)c1c(F)cccc1F)c1ccsc1
",2.9796,0.8828276538590001,3.2000226521660258
"CC(=O)Nc1ccc(Cl)c(C(=O)N[C@@H]2CCCc3ccc(F)cc32)c1
",4.2449,0.8247921771660001,2.4944606807223746
"CC/C(C)=N\NC(=O)Cc1ccc(OC)cc1
",2.1398,0.628785069929,1.9475772201384287
"COC(=O)[C@H](C)Oc1ccc(C[C@@H](C)[NH3+])nc1
",0.1948,0.76307233707,3.616408386034337
"c1nnc(CC[NH2+][C@@H]2CCCC[C@@H]2C2CCCCC2)n1C1CC1
",2.858,0.8702872089399999,4.1918221437621455
"COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2ccc(Cl)cc2)cc1
",4.7009,0.494664679573,2.05980082318912
"CC[NH+]1CC[C@@H](N(C)C/C(C)=C/c2ccccc2)[C@H](C)C1
",2.3349,0.8743072509379999,4.535748067355631
"C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(N)cc1
",2.9127,0.512450064419,2.795284654930466
"CC(=O)N[C@@H](Cc1cc(N(C)C)nc(C2CC2)n1)c1ccccc1
",2.8399,0.881261462456,2.8972483892606977
"Cc1occc1C(=O)Nc1nc(CC(=O)NCC2(c3ccccc3)CCC2)cs1
",4.07742,0.5930703012640001,2.462466219018909
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CCOC1CCOCC1
",3.0699,0.796321791548,2.850188516970116
"C[C@@H]1CN(C(=O)c2c(F)cc(Br)cc2F)C[C@H]1C(=O)[O-]
",1.1853,0.817483204526,3.6134116981527695
"CSc1cccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1
",1.8374,0.396193987478,2.2937183944076
"CC[C@H](CCO)NC(=O)N[C@@H]1CCC[C@H]([S@@](=O)CC)C1
",1.5264,0.67347756681,3.984342514681869
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1[C@H](C)[NH3+]
",2.81084,0.899364315309,3.2305645847433078
"CSC[C@H](C)N(C)C(=O)N[C@@H]1CC[C@H](C)C[C@H]1C
",3.204,0.839305085226,3.8567556243033256
"CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(F)c1
",4.2975,0.698214545288,1.9619448740790448
"COc1cc(COC(=O)[C@H]2C[C@@H]2C)ccc1OC(F)F
",2.9958,0.7463466305490001,2.791681122439174
"Cc1cc(NC(=O)CC[NH+]2CCC[C@H](c3ncc[nH]3)C2)no1
",0.49722,0.7654301261800001,4.52932297910629
"CC(C)CCOc1ccc(C[NH+]2CCC[C@@H]2CO)cc1
",1.6511,0.8017432984559999,4.1375136460559085
"Cn1ccnc1[C@H](NC(=O)Cc1c(F)cccc1F)c1ccc(F)cc1
",3.2857,0.747033470376,2.6557205477381287
"CCOCCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3ccc(C)cn3c2=O)SC1=S
",3.62102,0.337463355141,2.707419223376494
"CC(=O)Nc1ccc(O)c(C(=O)Nc2cncc3ccccc23)c1
",3.1511,0.637362985848,2.01583054154658
"COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1
",3.0719,0.7280527963160001,2.7872177629982087
"CC(C)OCCCNC(=O)C1CCN(C(=O)[C@@H]2CCO[C@H]2C)CC1
",1.5813,0.721095344551,3.202622509147208
"CCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CCCCC3)c([O-])n2n1
",2.2384,0.7611443350139999,4.4578235378652336
"O=C([O-])[C@H]1CCCCN1c1cc[nH+]c2ccccc12
",0.7627,0.8101970046220001,4.140223902555765
"Cc1cnn(C[C@H]2CN(Cc3nnnn3C3CC3)CCO2)c1
",0.41392,0.8136223961040001,3.2064583992599616
"Cc1ccc(C(=O)NNC(=O)/C=C/c2cccc3cccnc23)o1
",2.61062,0.571854163743,2.321808054826139
"C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1
",3.8145,0.685153681147,3.1748386113831923
"C[NH+](C)C[C@H]1C[C@@H](O)CN1C(=O)NC1CCCC1
",-0.7817,0.648673129034,4.1541423940652935
"CCOC(=O)C1=C(C)[C@@H](c2ccc(F)cc2)NC(=O)N1
",2.0167,0.835245016056,2.917332712464642
"COc1ccc(CN2CCO[C@H](C)[C@@H]2C)cc1
",2.3044,0.803441967877,2.84272293452932
"O=S(=O)(c1ccccc1Cl)c1nnn2c1nc([O-])c1ccccc12
",1.8373,0.544628232214,2.848870134306761
"CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1
",0.2811,0.7277899163699999,2.6793009244133543
"C[NH+]1CCC[C@H](C(=O)Nc2cccc(N3CCCNC3=O)c2)C1
",0.4695,0.774271744234,3.9369286431451136
"CC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CCC(CO)CC2)cc1
",1.011,0.742919853121,3.8714700073547306
"Cc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1Cl
",4.36664,0.845415459859,1.9870119612759964
"CC[C@H]1CN(C)c2ccccc2CN1S(=O)(=O)c1c[nH]c2ncccc12
",2.9822,0.761821600572,3.0983984647489238
"CNc1cccc(CN(C)[C@H](C)CC(C)C)[nH+]1
",2.4088,0.8218051308769999,4.215727177843527
"COc1ccccc1OC[C@H](C)C[NH2+][C@H]1C[C@H](C)[NH+](C)C[C@H]1C
",0.5851,0.785674116118,5.114804004274263
"CCOC[C@H](C)Nc1nc2ccc(F)cc2s1
",3.2723,0.873992633539,2.69437926814453
"C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
",4.3994,0.870017321682,2.009651558618488
"CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
",4.0077,0.660744898903,2.024395079318112
"C[C@@H]1CC(=O)N([C@@H]2C=C[C@@H](C(=O)[O-])C2)C1=O
",-0.924,0.468598464899,4.542314903412451
"CC1(C)C[C@@H]([NH2+]CCCC(=O)N2CCN(c3ccccc3)CC2)C(C)(C)O1
",2.0249,0.779113653227,3.6101934052270153
"COc1ccc(N2CCN([C@@H](C(=O)N(C)C)c3ccccc3)CC2)cc1F
",2.7858,0.804970441625,2.544280044903127
"CC(C)c1ccc([C@H](C)CC(=O)NCC(=O)Nc2cccnc2)cc1
",3.4535,0.794150926436,2.4669463950080903
"CCC(CC)(NC(=O)CC1([NH3+])CCCC1)C(=O)[O-]
",-0.6439,0.689193441735,4.048217349068837
"Cc1ccc(/C=C/S(=O)(=O)N[C@H](C)c2sc(C)nc2C)cc1
",3.71966,0.8794791472460001,2.922424889644576
"C[C@H](CCNC(=O)Nc1ncnn1C)[NH+](C)Cc1ccccc1
",0.4301,0.7077466708490001,4.073246125662596
"COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(C)C)cc1
",4.2246,0.8334148841419999,2.099560391970116
"CSc1nc(C(=O)O[C@@H](C)c2nc3ccccc3[nH]2)c2ccccn12
",3.8505,0.431930136942,2.9800735378652323
"CC[C@@H]1CCCC[NH+]1C1(C[NH3+])CCC1
",-0.0016,0.658138240387,5.738248476842441
"C[C@H](C[NH2+][C@@H]1CCOC2(CCCCC2)C1)[NH+]1CCCCC1
",0.889,0.8049694579150001,5.797364458432352
"O=C(CSCc1ccc(Cl)s1)N1CCC[C@@H](c2nnc3ccccn23)C1
",4.0836,0.6162811045459999,3.0502853943911163
"CC(C)COc1ccc(N)cc1F
",2.4427,0.730101053128,1.858869640118716
"CCS(=O)(=O)CCC[C@H]([NH3+])[C@@H]1CN(C(C)C)CCO1
",-0.079,0.7340096948839999,4.0760385541318325
"C[C@H]1C[C@@H]1c1ccc(CN(C(=O)NCC(C)(C)c2ccncc2)C2CC2)o1
",4.4498,0.752479156651,3.432469852988323
"CC1CCC([NH+](Cc2ncn(-c3ccccc3)n2)C2CCC(O)CC2)CC1
",2.5344,0.850119867737,4.0658529860193084
"COc1ccc(N2C(=O)C(=O)N(C)C2=O)cc1
",0.6202,0.565685463807,1.9622873176265097
"CC(C)C[C@@H]1CC[NH+](CCS(C)(=O)=O)C1
",-0.0181,0.74721358991,4.965079471492682
"CNC(=O)c1cccc2c1N[C@H](c1c(Cl)cccc1Cl)[C@@H]1CC=C[C@H]21
",5.1795,0.685440331596,3.4887171829991086
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",4.4313,0.453482918859,2.2825201865843425
"Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3nccs3)[C@H]4C2=O)cc1C
",2.70054,0.690954415158,5.034259299454104
"COc1ccc([C@H](CNC(=O)[C@@H](C)n2cncn2)[NH+]2CCCCC2)cc1
",0.774,0.7796772801809999,4.1709124575370415
"Nc1nc(CSc2ncnc3ccccc23)nc2ccccc12
",3.4475,0.450463156531,2.2001008589466835
"COc1ccc([C@@H](C(=O)[O-])[NH+]2CCC(C(N)=O)CC2)c(C)c1
",-1.42518,0.737695105659,4.21817104349073
"CCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(F)c(C)c1
",4.0785,0.6410330584699999,2.1011232747133253
"C=C1C=C([O-])N2C(=NC(NCCC3=c4cc(OC)ccc4=[NH+]C3)=[NH+][C@@H]2c2ccccc2)N1
",-3.335,0.4085301144,5.0027908679058655
"O=[N+]([O-])c1cccc(/C=C2\CCc3cnn([C@@H]4CCS(=O)(=O)C4)c32)c1
",2.6377,0.61792853759,3.2768314468576483
"Cc1ccc(NC(=O)CNC(=O)c2ccc(Br)cc2)c(C)c1
",3.43444,0.8584716790479999,1.6329430293179037
"CN(CC1CC[NH+](C)CC1)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",1.453,0.746008138065,3.4725094461267165
"O=C1CN(c2ccccc2)C(=O)N1Cc1cccc(OC(F)F)c1
",3.2568,0.7769974054909999,2.168787781365584
"COCCn1nc([C@H]2CCCN(C(=O)c3cnc4ccccc4n3)C2)n(C2CC2)c1=O
",1.9891,0.6060854106100001,3.11321126890378
"CC[NH2+][C@@H](c1cccc(C)c1)[C@H](C)OC
",1.65432,0.78860942218,4.038000447102436
"CCn1ncnc1C[C@@H]([NH3+])[C@@H]1CSCCS1
",0.2996,0.864445775307,4.642109677535423
"C[NH+]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1nccc2ccccc12
",2.6592,0.72789806911,4.215682180272196
"O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1
",2.806,0.785784609947,2.1298188689309274
"COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1
",4.01664,0.599013210022,2.051830856942916
"COc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1
",2.52048,0.491591492525,3.344638263526612
"Cc1cc(C)c2c(CC(=O)N(CC[NH+](C)C)[C@H]3CCS(=O)(=O)C3)c(C)[nH]c2c1
",0.79586,0.7572703736499999,3.915601506270282
"C[C@@H](Cc1ccc(N(C)C)cc1)NC(=O)Nc1ccccc1
",3.5053,0.8667414238860001,2.1867827556495385
"CN(Cc1ccc2c(c1)OCO2)C(=O)C(=O)c1cnn(-c2ccccc2)c1
",2.4423,0.5140443199889999,2.3783691571042933
"Cc1ccc(Cl)cc1NCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",3.07092,0.67002823003,4.63967083199264
"CC(=O)N(CCc1ccccc1)CC(=O)N(C)c1nc(C)cs1
",2.50552,0.816095305651,2.3322532345122955
"Cc1ccccc1C(=O)N1CCCC[C@@H]1C
",3.00962,0.70031524523,2.128891546267692
"CN(C)c1ncccc1C(=O)Nc1ccc(F)cc1OCC(F)F
",3.1829,0.865451475167,2.3417509858082006
"CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cccnc2Cl)cc1
",3.7577,0.458587024178,2.488781747815306
"COC(=O)c1ccsc1NC(=O)CN(C)C(=O)c1c[nH]c2ccccc12
",2.7267,0.671472428393,2.285379752898855
"CCSc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)n2nnnc2C)cn1
",3.26442,0.510034968786,2.717388499300558
"COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1
",3.1873,0.588006951814,3.3039702684927517
"COc1ccc(N2C[C@H](C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CC2=O)cc1
",2.47422,0.679838269357,2.7491054294494055
"CCCN(C(=O)c1cc(C(N)=O)cn1C)[C@@H]1CCc2ccccc2C1
",2.5337,0.907841822483,2.9247378235795183
"CC[NH+](CC)c1ccc(NC(=O)c2cnc3cc(C(=O)N(C)C)n(C)c3c2)c(C)c1
",2.39202,0.658220804474,3.378492231612488
"COc1ccc(N(CC(=O)NN)S(=O)(=O)c2ccccc2)cc1Cl
",1.5338,0.460808085986,2.076009727066941
"Cc1ccc(NC(=O)c2ccc(S(N)(=O)=O)c(F)c2)c(C)c1
",2.3422400000000003,0.909676352499,1.857410188999012
"CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)C1=O
",0.1081,0.570578200057,4.402649633546239
"O=C(NC1CC[NH+](Cn2cc(Cl)cn2)CC1)Oc1ccccc1
",1.3299,0.895721822217,3.4600346064985184
"CN(CC(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1)C(=O)c1ccccc1
",2.0257,0.7726606108030001,2.6607236763093467
"Cc1ccn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4Cl)c3)nc2c1
",4.25282,0.437321440115,2.2593476955731937
"Cc1cnc(C(=O)NCC[C@](O)(c2ccc(C)o2)C(F)(F)F)cn1
",2.25644,0.87124393415,3.2215283009448807
"CC(C)n1ncc2cc(NC(=O)CN3C(=O)[C@@H](C)Oc4ccccc43)cnc21
",2.7648,0.748637915753,2.9176771199637166
"CC(=O)Nc1ccc(C[NH+](C)C2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)cc1
",2.5902,0.831251941548,4.904006031227271
"C[C@@H]1CCCCC[C@H]1N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C
",2.1769,0.691977767031,3.5667613508457037
"C[C@H]1Oc2c(cccc2C(=O)N2CCC[C@@H]2c2cnn(C)c2)NC1=O
",2.1168,0.911900855229,3.3927350536541367
"C[C@H](CC(=O)c1cccs1)NC(=O)c1n[nH]c2ccccc12
",3.0157,0.7034027374609999,2.766808845688532
"COc1ccc(C[C@@](C)(O)C2(C#N)CCC2)cc1OC
",2.69118,0.893230222227,3.2220547637466943
"C[C@@H](c1ccccc1)[NH+]1CCC(N[C@H](C)c2nc3c(s2)CCCC3)CC1
",3.4810000000000003,0.825173401977,4.219491712597767
"COc1ccccc1NCC(=O)NNC(=O)c1oc2c(C)ccc(C)c2c1C
",3.23976,0.580858945544,2.3494039943668046
"Cn1cc(C=C(C#N)C#N)c(-c2cccs2)n1
",2.57916,0.755786935768,2.8788636972251713
"CN(C(=O)C1CCN(C(=O)C2CC2)CC1)C1CCCC1
",2.036,0.796139459195,2.1200528833035257
"CCCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
",3.29832,0.8800662274359999,1.89186549412768
"CCCn1ncc(C(=O)NCc2nc(C3CCCCC3)no2)c1C
",2.96222,0.870839192394,2.480621432752562
"O=C([O-])C1CC[NH+]([C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)CC1
",-1.8655,0.673815355032,4.311282248532707
"Cn1nccc1CN1CCN(c2cccc(F)c2C#N)CC1
",1.75308,0.8726817404530001,2.359312368175768
"C[C@H](CNC(=O)N[C@H](C)c1ccc(F)c(F)c1)C[NH+]1CCCC1
",1.6398,0.737332645728,4.184329058354905
"CCc1nn(C)cc1NC(=O)c1ccc(Oc2ccccc2)cc1
",4.0271,0.7440324572879999,2.0406087237224604
"O=C1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1
",1.8065,0.803204176428,2.342326022128111
"N#C/N=C(\[N-]c1ccc(F)cc1)SCc1ccccc1
",4.601380000000002,0.448789667085,3.366353461173931
"Cc1ccc([C@](C)(O)CNC(=O)NCC2(c3ccc(F)cc3)CCC2)o1
",3.35572,0.725580227915,3.1996748680753266
"CCn1nc(C)c(NC(=O)N2CCC[C@@H](c3nccs3)C2)c1C
",3.38784,0.917943155388,2.9846949148991104
"CCCCc1nc(-c2ccc(OC(=O)[C@H]3CCO[C@H]3C)cc2)no1
",3.4096,0.584684783265,3.176745176745672
"[NH3+]C1CCC(O)([C@@H]2CCCc3ccc[nH+]c32)CC1
",0.8362,0.771796491772,5.024162875609498
"CN(CC(C)(C)O)C(=O)[C@H]([NH3+])Cc1ccccc1
",0.0689,0.7986310548919999,3.3987502276805053
"N#Cc1ccccc1-c1ccc(CNC(=O)N[C@@H]2CC[NH+](CC3CC3)C2)cc1
",2.09168,0.726643971142,3.86102158965912
"CC[C@@H](C)CN(CC)C(=O)c1cc(N)ccn1
",2.172,0.8532738817219999,2.8178375457365044
"C=C(Cl)CS[C@H](C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
",4.7913,0.685150226666,3.4466353611085983
"Cc1ccc(NC(=O)N(C)Cc2ncnn2C)cc1OCCC(C)C
",3.21232,0.823466817047,2.408451905072964
"CCc1ccc(C(=O)Oc2cccc(C(C)=O)c2)o1
",3.2638,0.471643934633,2.0006771002734283
"CSc1ccccc1N1C(=O)[C@@H]2C[C@H]1C[NH+]2Cc1ccccn1
",1.3761,0.871969385144,5.099310591267099
"C[C@@H]1CN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C(C)(C)CO1
",2.6509,0.852270419933,3.1060978919701165
"C[C@H]1C[C@@H]([NH2+]CC(C)(C)O)CS1
",0.2147,0.6841179990780001,5.403551760250447
"C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cc(C)nc4ccccc34)C[C@H]2C(=O)OC)CC1
",4.19152,0.510155372711,3.719895326194655
"COC(=O)N1CCC[C@H]1C(=O)Nc1cccc(Cl)c1OC
",2.5179,0.929596876177,2.497349609123411
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NC(=O)C(C)C)cc1
",4.49682,0.668576399308,1.9358567310687924
"C#CCOc1ccccc1CN[C@H](C)c1nc(-c2ccncc2)cs1
",4.0679,0.629306111561,2.8855861300675496
"O=C(c1ccc(Cl)s1)N1CCCSC[C@H]1C[NH+]1CCCC1
",2.0279,0.910642282319,4.34590331178028
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCCc1cc(Br)ccc1F
",2.7331,0.6690536537990001,2.8459096492357983
"COC(=O)[C@@H](c1ccc(F)cc1)N1CC[NH+](CCCO)CC1
",-0.3773,0.7294799313920001,3.928512780463436
"O=C(NCc1ccc(F)cc1)[C@@H]1CCC(=O)N1Cc1cccs1
",2.6946,0.911117943091,2.596752634102982
"CCOC(=O)[C@@H]1[C@H](CC)NC(=S)N[C@]1(C)O
",0.1305,0.498363313845,4.118978793011225
"CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccncc1
",4.3976,0.58643936142,2.173890404224576
"Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(Br)c(C)c2)cc1
",3.47834,0.861532819738,1.910951818725218
"CCC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)OC
",3.0755,0.811553746866,2.5434299331097705
"CCCOc1ccc(CNC(=O)c2c[nH]c3ccccc3c2=O)cn1
",2.6419,0.721621179789,2.1246320054074115
"C[C@@H](Oc1ccc(Br)cc1)C(=O)c1cccc(Cl)c1
",4.7527,0.718035443096,2.189611520975081
"Cc1ccc(C)n1-c1ccc(Cl)c(N)c1
",3.32974,0.7214418915590001,2.1381976591416283
"CC(C)CC(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1
",3.2581,0.727680438153,2.103871901106072
"CCCCSc1ccccc1
",3.5788,0.474472079654,1.5582729324510751
"CCc1c(C)c2ccc(NC(=O)CCCBr)cc2[nH]c1=O
",3.51252,0.7916028856470001,2.2903605965594918
"COC(=O)[C@H](O)C1CC[NH+](CC2=Cc3ccccc3OC2)CC1
",0.2912,0.8020835825849999,4.287080606130956
"COc1cccc(CN2CCOC3(CCOCC3)C2)c1O
",1.7822,0.927090764207,2.99399435843854
"CCc1nn(C)cc1C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
",1.6132,0.8571804374359999,3.5208098493944107
"COc1ccc2c(c1)N(C(=O)c1cnc(Cc3ccccc3)s1)CCO2
",3.7817,0.683995224422,2.336911878127628
"CC[C@@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1OC
",3.2614,0.7147959605900001,2.9327940361276905
"Cn1ccnc1[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccc(F)cc1
",3.997,0.523284656429,2.540500959473551
"CCS(=O)(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
",1.26786,0.819707570298,2.1990489785223826
"O=C(Cn1cccn1)NCC[C@@H]1C[C@H]2C=C[C@@H]1C2
",1.6016,0.808005400549,4.264378718777741
"COC(=O)C1=CN(Cc2ccccc2Cl)C=C(C(=O)OC)C1c1cccs1
",4.1147,0.6762733351960001,2.7293142209473342
"Cc1cccnc1C[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
",3.90474,0.659674289111,2.6254181131477474
"COCCOCC(=O)Nc1ccc(-n2cncn2)nc1
",0.2638,0.7475462607600001,2.2904547874338785
"Cc1ccc2ncc(CN3CCC([NH+]4CCC[C@@H]4C)CC3)n2c1
",1.67432,0.940040383916,4.4560158156740775
"CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2
",1.7152,0.758151473063,3.5592022278215487
"COC(=O)c1sccc1CSc1nnc2cc(C)nc(C)n12
",2.88154,0.5353952221289999,2.68020474676492
"CCOC(=O)[C@@H](CC)SC1=NC(=O)C2=CN=NC2=N1
",1.7057,0.7382832626989999,4.110558981062164
"CCOc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1OC
",2.5931,0.760292810996,1.9420672133835737
"Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1C
",4.98108,0.57912025794,2.4602427018134883
"C[NH2+][C@H](COC(C)C)[C@@H]1CN(C(C)C)CCO1
",0.0824,0.739813584701,4.349288319144705
"COC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(-c2ccco2)on1
",-0.619,0.742661678696,4.488836335452806
"C[C@](O)(CNS(=O)(=O)Cc1cccc(Cl)c1)c1ccccc1
",2.6671,0.8466373242730001,2.593056440716456
"Cc1nnc(-c2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c[nH]2)o1
",2.84584,0.690502450263,2.6612556459284864
"[NH3+]C1CCN(C(=O)c2cccc(O)c2)CC1
",0.2387,0.730263827941,2.6993730907329483
"C=CCNC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(C(C)=O)CC1
",-0.1768,0.702784093484,2.5573660279252
"COc1ccccc1[C@H](CNC(=O)N1CCOC(C)(C)C1)[NH+]1CCCC1
",1.2354,0.838451756901,4.036080585331044
"CNc1snc(C)c1C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",3.25952,0.844528220501,2.5877788849149446
"CCn1cc(NC(=O)[C@H]2CSCN2C(=O)CC(C)(C)C)ccc1=O
",2.1444,0.905327923874,3.0851543364478387
"COc1ccc(C(=O)Oc2ccc3oc(=O)sc3c2)cc1OC
",3.0909,0.5330593015739999,2.191837524453124
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)CCc1ccccn1
",1.4336,0.799911317278,2.6806294208074744
"CCOC(=O)Nc1cccc(C(=O)N2CCCc3cc(OC)ccc32)c1
",3.8566,0.8765010730060001,2.004028034162205
"CC[C@]1(C)N=C(SCC(=O)Nc2ccc(Br)cc2)C(c2ccccc2)=N1
",5.1484,0.685924772703,3.0080036622541217
"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccnn2C2CCCC2)cc1C
",3.32154,0.630339681685,2.4480656643207834
"O=C1CC[C@@H](NC(=O)C/C=C/c2ccc(F)cc2)CN1
",1.6238,0.8852901516539999,2.856107935136708
"O=C1CCc2cc(OCC(=O)N3CCO[C@@H]4CCCC[C@@H]43)ccc2N1
",2.1201,0.915456975252,3.1681398860203065
"Cc1ccc(NC(=O)c2nnc([C@@H]3CCCN(C(=O)Nc4cc(Cl)ccc4C)C3)s2)cc1
",5.47214,0.5142575147389999,2.764610375445473
"COc1ccc2c(c1)[C@H]([NH3+])[C@@H]([S@@](=O)CCS(C)(=O)=O)C2
",-0.3038,0.83525204353,4.2424937321019485
"COc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1
",4.6654,0.479631380001,2.0879202039343987
"COc1cccc(-c2noc(CN(C)Cc3ccc(C#N)cc3)n2)c1
",3.24888,0.6775681121680001,2.122939697715104
"COC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N(C)[C@@]1(O)C(F)(F)Cl
",1.6921,0.648547803708,3.6962417534001935
"CCN(Cc1ccc(I)cc1)C(F)(F)F
",3.6329,0.5889142027009999,2.5226715803423776
"O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21
",5.0747,0.456477451937,3.416859900826537
"CCOC(=O)c1cccc(N2C(=O)CC(C)(C)CC2=O)c1
",2.5429,0.632234808241,2.1561278309584857
"Cc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1C
",4.18624,0.530575766809,2.2887965831242014
"Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](C)CCO)c1
",1.37664,0.719535135864,2.5748470714390006
"COc1ccc2[nH]c3c(N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)ncnc3c2c1
",4.5247,0.7055910320990001,4.179521612720605
"C/C=C/c1ccc(=O)n2c1[C@@H]1C[C@@H](CN(Cc3cccc(C#N)c3)C1)C2
",3.37238,0.8403838519410001,4.139701271764265
"CSc1ccc(Cl)c(C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)c1
",4.6694,0.7464284524160001,2.013567478546232
"CCC[C@@H](O)CC[C@@H](O)CC
",1.6985,0.6254995670579999,3.08987751126716
"C[NH2+][C@]1(CO)CC[C@@H]([NH+]2CCCCC[C@H]2C)C1
",-0.6894,0.628826091874,6.13600870322889
"C[C@H]([NH2+][C@H](C)[C@H](C)CO)c1ccccc1N(C)C
",1.3939,0.8104560610179999,4.195738875522939
"CCC(=O)c1ccn(C[C@@H]2OCCc3ccccc32)c1
",3.3948,0.780842252851,3.101303216443422
"C[C@H](O)CN(C)C(=O)NCc1ccc(O)c(F)c1
",1.0535,0.7639547937029999,2.6694300353728124
"Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4ccccc43)C2)cc1
",4.45184,0.503782378246,3.0549717490933017
"CC[C@H]1CCCC[C@H]1NC(=O)c1cc(C(C)C)n(C)n1
",3.2421,0.9034189941700002,3.2560327774508293
"C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)CCC2
",4.8712,0.4814472701100001,3.0781608596253447
"FC(F)Cn1cc(NCC2CC2)cn1
",1.9701,0.7931587294310001,2.6403586922010143
"O=C(Cn1cnnn1)N[C@@H](Cc1ccccc1)C1CC1
",0.8106,0.8572007185639999,2.747101890183476
"CCC[NH2+][C@@H](C)c1cccc(O[C@@H]2CCCCNC2=O)c1
",1.7685,0.845206092905,4.024614588505549
"COc1ccccc1NC(=O)CCSc1nnc([O-])[nH]c1=O
",0.368,0.753636841648,2.74204122319172
"Cc1nnc(NC(=O)C[NH+]2CCC[C@@H]2c2noc(C(C)C)n2)s1
",0.7114199999999999,0.84822372079,4.578775593118218
"[NH3+]C[C@@H](Cc1ccsc1)c1cccc(Br)c1
",3.0788,0.887153816349,3.3683839877392625
"C[C@H]1C[C@@H]([NH2+][C@@H]2CCc3ccccc32)CS1
",2.1313,0.8322117083499999,4.6586043716878685
"CCCCOC(=O)c1cccc([N+](=O)[O-])c1C
",2.86012,0.33894913880000005,1.8720314647836995
"Cc1ccc2ncc(C(=O)N3CCC[C@@H]3c3ccccc3)n2c1
",3.62002,0.7063636303899999,2.6640008232272923
"Cc1cc(NS(=O)(=O)c2ccccc2)c(OS(=O)(=O)c2ccccc2)cc1C
",3.87194,0.595301124307,2.0835329884496456
"COc1ccc(C(=O)N/N=C(/c2ccccc2)c2c(C)nn(-c3ccccc3)c2O)cc1
",4.0773199999999985,0.345920552174,2.3191871604561385
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC([NH+](C)C)CC1
",1.1215,0.8721259876399999,3.9000526222190928
"CC[C@H](C)[NH2+]CC[C@@H]1CSCCN1
",0.4434,0.693111472511,5.035983108934597
"COc1ccc(C[NH+]2CCC[C@@H](C(=O)Nc3cccc(C)n3)C2)c(OC)c1
",1.84082,0.819904868699,3.8769973494918206
"CCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1ccc(O)cc1
",2.7818,0.61329055599,3.759219494224068
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2cnc(-c3ccccc3)s2)C1=O
",2.4691,0.790637489612,2.9727841936812283
"CC(C)(C)NC(=O)CNC(=O)CSc1nncc2ccccc12
",1.7528,0.8212350829870001,2.3434859268199895
"COc1ccc2c(CN(CCO)Cc3ccccc3)cc(=O)oc2c1
",2.7961,0.666616485642,2.0842858515612583
"O=C(NCC1CCCCC1)C(=O)Nc1cc(Cl)ccc1Cl
",3.6284,0.810655258805,1.9363453153474224
"COCc1ccc(C(=O)Nc2cc(F)c(OC)cc2OC)o1
",2.8346,0.882074805036,2.0956156648790643
"Cc1cccc(CN2CCN(C(=O)CCC(F)(F)F)[C@H](C)C2=O)c1
",2.89682,0.837239763908,2.8096776500573064
"CN(CCc1ccccc1)C(=O)NCc1ccccc1Cl
",3.7241,0.8712112687279999,1.7538066973552464
"Cc1ccc(C(=O)NCC(C)(C)c2ccncc2)c(Br)c1
",3.86012,0.883487657602,2.195478633694768
"CC[C@@H](CCO)CNC(=O)Nc1ccc(Br)nc1C
",2.68262,0.699329588495,3.0103268665148817
"C[C@H](NC(=O)N(C)CCc1ccccn1)c1ccc(F)c(F)c1
",3.3049,0.902760571448,2.5845760169701157
"CC(C)(C)[C@H]1CCCN(C(=O)Cc2ccc[nH]2)CC1
",3.232,0.858739237825,2.8971003453582456
"c1ccc(Oc2cccc([C@@H]3CCC[NH2+]3)c2)cc1
",2.8772,0.8699002658399999,3.3689364456292217
"N#C[C@H](C(=O)c1ccc(I)cc1)c1nc2ccccc2s1
",4.39098,0.460320650696,2.7534828451976825
"COc1ccc(OC)c(/C=C/C(=O)Nn2cnc3ccccc32)c1
",2.837,0.728228924518,2.3032221016488807
"N#CCc1ccc(OC[C@@H](O)C[NH+]2CCc3cc(F)ccc3C2)cc1
",1.27268,0.841661884944,4.044026819634636
"CC[NH+](CC)CCC/[NH+]=c1\c(N)c(O)oc2ccccc12
",-0.9833,0.542489200591,4.48880398549084
"C[C@H]1OCC[C@H]1C(=O)NC(C)(C)Cc1ccc(Br)cc1
",3.3114,0.897141028315,3.2855527774508304
"Cc1ccc(C(N)=O)cc1OCCC(C)C
",2.5188200000000003,0.829000705879,1.786464038854593
"CCn1nc(C)c(CNC(=O)CCC(=O)N2CCc3sccc3C2)c1C
",2.56264,0.843155451839,2.500192397788213
"C[C@@H](c1ccccn1)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
",2.98838,0.8517569754790001,2.823219505029192
"CC(C)/C(=C\c1ccsc1)C[NH2+]C1CC1
",2.5133,0.787094955745,4.0470276242984236
"COC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1
",3.7041,0.426617852897,2.237328170904192
"CC(C)n1ncc2cc(/C=C/C(=O)N3CCC[C@@H](C)CC3)c(=O)[nH]c21
",2.9673,0.863443959933,3.2872835378652323
"CC(C)NC(=O)c1sc(=S)n2c1nc([O-])c1ccc(C(=O)NCCCN3CCCC3=O)cc12
",2.23259,0.391507393852,3.201902751083739
"COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(c3ccc(Cl)nn3)C2)c1
",3.241,0.7833294381829999,2.9706449586951447
"O=C(c1ccc(OCC(F)F)nc1)N1CCCc2ccccc21
",3.3185,0.85283672295,2.304301311435374
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)N1CC[C@H](C)C[C@H]1C
",3.4394,0.888435539369,2.9157428829830514
"CC1CCN(C(=O)[C@@H](C)N2CC[NH+](Cc3ccon3)CC2)CC1
",0.0221,0.873656690843,4.139793193543542
"C[C@@H]1Cc2cc(-c3cc(CC(=O)N4CCOCC4)no3)ccc2O1
",2.0663,0.866661772602,2.8701334573269595
"O=C1C[C@@H](N[C@@H]2CCC[NH+](Cc3ccccc3)C2)CN1C1CC1
",0.5868,0.850266132448,4.339294709301643
"Cc1cc(Br)ccc1NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1
",5.910819999999998,0.463358490761,2.3495587991948064
"C[C@@H](O)CC(C)(C)CNC(=O)CC1(O)CCCC1
",1.5949,0.682611081152,3.2927175353728124
"OC[C@@]1([NH2+]C2CC2)CCC[C@H]1CCSc1cccc(Cl)c1
",3.0792,0.746358161546,4.32806228081324
"COCCN1CC2=C(C1=O)[C@@H](c1cc(OC)ccc1OC)NC(=O)N2C
",1.1426,0.832453409743,2.9858210219214816
"COc1ccccc1[C@H](CNC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCCC1
",3.2555,0.67623826883,3.6572436021966808
"COc1ccc(S(=O)(=O)N(C)C(=O)[C@@H](C)c2cccc(F)c2)cc1
",2.7851,0.82591097287,2.6222944547910334
"CC[NH2+][C@H](c1ccc(CC)o1)c1sccc1CC
",3.1386,0.841696002854,4.114385465237065
"CCC[C@H](C)[C@H]1C[NH+]=C(N)N1C1CCCCCC1
",1.2249,0.7479460492919999,4.206887389540406
"O=C(Cc1cccs1)N(CCc1cccs1)Cc1ccco1
",4.2166,0.6235612892,2.3357356648790653
"CCC[NH2+][C@@H]1CCN(c2cccc(OCC)c2)[C@H](C)[C@@H]1C
",2.662,0.869545778963,4.230205694474276
"CC(C)NC(=O)C[C@@H](C)Nc1ncnc2sccc12
",2.4064,0.8812737485719999,2.8968260347631802
"CC(C)[NH2+]Cc1ccnc(OCC(C)(C)[NH+](C)C)c1
",-0.1447,0.7446686380399999,4.401209124519992
"COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1
",5.14392,0.525359904064,2.415422333274863
"CC(C)[C@@H]1C[C@@](O)(c2cscc2Br)CCO1
",3.5332,0.884319597053,4.016632800065069
"C[NH+](C[C@@H]1CCCC(C)(C)[C@@H]1[NH3+])C1CCCC1
",0.8805,0.745332558237,5.37852804282821
"CCc1nncn1CCNC(=O)C(=O)Nc1ccc(C(C)C)cc1
",1.7188,0.795984578692,2.3407774652988578
"N#C/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)S(=O)(=O)c1ccc(Cl)cc1
",3.3152800000000004,0.436382194104,2.580273720232892
"Cn1/c(=N/NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)sc2ccccc21
",1.0153,0.368126187818,2.4824687826029543
"O=C(CCn1cncn1)NCCC1CCN(c2cc[nH+]cc2)CC1
",0.9052,0.831180373471,3.2736490553442983
"C[C@H]1c2cc(F)ccc2CCN1Cc1csc(CS(C)(=O)=O)n1
",2.9461,0.839219985066,3.0335700073547316
"C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)Cc1noc(-c2ccoc2)n1
",1.4651,0.689408202966,4.671796148141996
"O=C(NCCc1ccc[nH]1)c1cccc(OC2CCCCC2)c1
",3.6987,0.8306111963130001,2.2246635286299434
"CC(=O)N1CC[C@@H](C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2=O)C1
",1.0547,0.897201055886,3.130628491875439
"O=C(NCCCN1CCOCC1)Nc1ccc(Cl)c(C(F)(F)F)c1
",3.2026,0.776010899567,2.0975770060566092
"C[C@H](c1ccccc1F)N(Cn1nc(N2CCOCC2)sc1=S)C1CC1
",3.83289,0.6739905971439999,3.2476057412562005
"O=C(Cc1n[nH]c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",2.2147,0.6120073848800001,2.8884331856883048
"CC[C@@H]1CCCCN1C(=O)C[C@@H]1C=CCC1
",3.1338,0.6614814560019999,3.1516946273681987
"CNC(=O)Cc1nc(CN2CC[NH+](C3CCC(C(C)C)CC3)CC2)cs1
",1.3469,0.79299359266,3.7545317763659463
"CS[C@@H]1CCCC[NH+](Cc2ccc(N3CCOCC3)cc2)C1
",1.8236,0.917913092811,4.1205023725974135
"O=C(NC1=N[C@H]2CCCC[C@@H]2S1)c1cccc(NC(=O)C2CC2)c1
",3.1789,0.8726159411,3.119444173401189
"CC[C@H](C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)C1=O
",4.80408,0.429174846103,2.9747508787857786
"CCCS(=O)(=O)NC1CC[NH+]([C@H]2CC[C@@H](C)C2)CC1
",0.5517,0.791634136602,4.723359360073949
"CC[C@@]1(C)CN(Cc2cccnc2OC)[C@H](C)C[NH2+]1
",1.0264,0.8951226323639999,4.282074599551452
"O=C(CSCc1cccnc1)NC1(c2cccc(F)c2)CCOCC1
",3.276,0.844554942432,2.5347589284843366
"O=[S@@]1CCCNc2ccccc21
",1.6098,0.664259733535,3.383072764195328
"C=CCn1c(=S)[nH]c2cc(C(=O)[O-])ccc2c1=O
",0.60859,0.660389101881,2.880928769790972
"CCN(Cc1ccccn1)C1(C[NH3+])CCC(C)(C)CC1
",2.4844,0.896844305252,3.270544641545284
"CC(=O)NC[C@H]1CCC[NH+](C2C[C@@H](C)C[C@@H](C)C2)C1
",1.2421,0.8018661205230001,5.057307423736413
"C[C@H]1CC[C@@H](C)CN1C(=O)c1ccc2nnnn2c1
",1.3849,0.78417555064,3.3393142705722547
"N#Cc1ccncc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
",2.56908,0.848796706416,2.10733347926754
"CN(C)S(=O)(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1
",3.7112,0.7014841707539999,1.9270351826649372
"O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)OCc1ccccc1
",2.5525,0.7724731762549999,2.3732865752149235
"COc1ccc(/C=C/c2ncc(C(=O)[O-])s2)cc1O
",1.3912,0.921730924503,2.9633845023053595
"CSc1nc(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)c2ccccn12
",1.5812,0.462901555624,3.370281573104936
"CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4CC)[nH]c(=O)c32)cc1
",3.002,0.630521849982,3.4876398617795443
"CN(C)c1ccc(C(=O)N2CCC[C@@H]2c2ncc3c(n2)CC[NH2+]C3)cc1
",1.1394,0.911126369802,3.738595944998405
"CN(CCOCC1CC1)C(=O)c1ccc(Cl)nn1
",1.6286,0.743108910562,2.453608656761146
"N#Cc1ccc(NC(=O)c2cccnc2)cc1C#N
",2.07726,0.884222927516,2.0758822768578504
"O=C(NCc1ccco1)[C@@H]1C[C@H](c2ccccc2)CN(C(=O)c2ccccc2F)C1
",3.981,0.672890629382,2.878333701076821
"CCc1nn(C)cc1C(=O)NCc1ccc(OC)c(Cl)c1
",2.5745,0.921277890181,2.2052855302464915
"C=CCOc1ccc(/C=C/C(=O)N[C@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1OC
",3.2029,0.592353111837,3.678990952693315
"C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N(C)C1CCCCC1)C2=O
",1.8214,0.571640343281,3.6699453706376497
"COc1cccc([C@@H](NCc2ccc3c(c2)OCCO3)c2[nH+]ccn2C)c1
",2.4982,0.727424278705,3.524138867226708
"COc1ccc([N+](=O)[O-])cc1NC(=O)N1C[C@H](O)C[C@@H]1C1CCCCC1
",3.1508,0.622734052406,3.0718517536381995
"CC(C)[C@H](N[C@@H](C)c1cccnc1)c1nc2ccccc2[nH]1
",4.0058,0.7209004388060001,3.0171352043810153
"C[C@H]1CCc2c(sc3nnn(CC(=O)N4CCOCC4)c(=O)c23)C1
",0.8366,0.8163133875499999,2.99355661069533
"C[NH2+][C@H]([C@@H]1CCOC1)[C@@H]1C[NH+]2CCN1CC2
",-2.8326,0.5706576934790001,6.819458678550117
"CC(C)[C@@H](C(=O)N1C[C@H](O)[C@H](O)C1)c1ccc(Cl)cc1
",1.6436,0.899092578161,3.3049450141532315
"CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CC[C@H](Oc3ccncc3)C2)CC1
",-0.19002,0.7738027852930001,4.537052183596819
"CC(C)(Cc1cccc(Cl)c1)C(=O)NCc1cc(=O)[nH]c2ccccc12
",4.0666,0.686529161336,2.2993491944162425
"O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc2c(c1)CCC2
",1.102,0.734220951218,2.6939443836592205
"O=S(=O)(NCC1CCN(c2cnccn2)CC1)c1ccc(F)c(Cl)c1
",2.464,0.856075244577,2.315383197173391
"C[NH2+]C[C@H](C)C(=O)NC[C@@H](C)C[NH+]1CCCC1
",-1.7533,0.5177993180870001,5.701372607197078
"Cc1cc(C(=O)NCc2ccn(-c3ccc(F)cc3)n2)no1
",2.23782,0.803650093722,2.2199892912526917
"COc1cc(C[NH+]2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)ccc1F
",2.632,0.612301700067,3.2310929343716284
"CN1CCN(C(=[NH2+])[C@@H]2CN(C)CCO2)CC1
",-2.278,0.429352850925,3.6625684693446137
"C[C@H](Sc1ccccn1)C(=O)Nc1cccc(CN2CC[NH+](C)CC2)c1
",1.5312,0.763568003798,3.504200868075328
"CCOc1ccccc1[C@H](CC(C)C)NC(=O)N1CCC(OC)CC1
",3.9929,0.78188808088,2.698226614788309
"O=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.0432,0.885965186966,2.070620636394235
"COc1ccc(OC)c(C[NH+](Cc2cc(=O)oc3cc(C)c(C)cc23)C2CC2)c1
",3.1745400000000004,0.6167014278549999,3.640544060816653
"CC[C@@H](C#N)Oc1cccc(CNC(=O)c2cc(NC(C)=O)ccc2F)c1
",3.39508,0.767039282271,2.691426571218919
"CN(C[C@@H](O)CN1CCOCC1)C(=O)NCC(C)(C)c1ccccc1F
",1.4378,0.7732305158849999,2.9609671757676352
"Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(C)n3)c2)c1
",4.2724400000000005,0.598049866778,1.9329296600472787
"O=C(NCC#CCOc1cccc(Br)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.1397,0.710421736516,2.854481192505098
"COc1cccc2cc(CNC(=O)C(=O)Nc3ccccc3F)oc12
",2.8354,0.709652951648,2.1147192751798918
"CC(C)(C)c1ccc(CCCC(N)=O)cc1
",2.7921,0.8259070733930001,1.724684432414522
"CN(C)c1cccc(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)[nH+]1
",0.8581,0.911418878667,3.56739113392058
"CCN(CC)C(=O)C[NH+]1CCCC[C@@H]1c1nnc2n1CCN(C(C)=O)CC2
",-0.339,0.789214705285,4.3530165250531
"Cc1c(C(=O)N2CCCC2)oc2c1ccc1ccccc12
",4.13042,0.6451599557,2.025359887771387
"Cc1ccc(CC(=O)N(C)Cc2csc3ccccc23)cc1O
",4.11642,0.754118037629,2.211603441612887
"O=C(Nn1c(-c2cccc(Cl)c2)nc2ccccc2c1=O)c1ccncc1
",3.4958,0.580094669469,2.1788301038498545
"CCc1sc(C(=O)N[C@H](C)[C@H](O)c2ccc(OC)cc2)cc1C
",3.47942,0.832053476718,2.9668615102779814
"CCc1ccc([C@@H](O)C2(CC)CCCC2)cc1
",4.2528,0.789075695386,2.852888883529147
"C[NH2+][C@@H]1[C@@H](CN2CCC[NH+]3CCC[C@@H]3C2)CCC1(C)C
",-0.2626,0.756725127144,5.968074262933617
"O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1SC(F)F
",5.1694,0.39108878181,2.3266766057003
"CC[C@@H](O)c1ccc(N(C)C)nc1S(N)(=O)=O
",0.2384,0.8266009513920001,3.3092654569557194
"C[C@@H](c1ccccc1F)N(C(=O)NCCn1cccc1)C1CC1
",3.5624,0.84829595044,2.974994086496743
"Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C(N)=O)CC4)nc(C)c3c2C)cc1
",2.01156,0.6197686017580001,2.5484907109499577
"O=C(Cn1c(Cl)nc2ccccc21)c1ccc2c(c1)OCCO2
",3.3438,0.67911715761,2.2266998188980587
"NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br
",1.0047,0.653777400432,2.1220959703075235
"CC(C)[C@@H]1CN(C(=O)CNC(=O)c2ccccc2)c2ccccc2N1
",2.8997,0.894254828523,2.6891792258392293
"COc1ccccc1CC(=O)N1CCc2nc([C@@H]3CCCN3C(C)=O)ncc2C1
",2.296,0.7967559912759999,3.0000071027278885
"CSCC(=O)NNC(=O)[C@@H](C)CC1CCCCC1
",2.1033,0.7566251669399999,2.879339112295888
"O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Br)o1
",2.7882,0.7942568220110001,2.1454936204321697
"COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3OC)cc2)CCO1
",2.736,0.7788438360780001,2.4660043070960023
"CO[C@]1(C)C[C@@H](NC(=O)c2ccc(F)cc2)C1(C)C
",2.7591,0.90724158355,3.23675529621328
"CC(C)OC(=O)[C@H](C)CNC(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1
",2.6814,0.75752556389,3.032564688306272
"COc1nn(C)cc1C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2
",2.0888,0.858663304253,2.80890750029956
"Cc1nc(NC(=O)c2ccc[nH]2)sc1SCC#N
",2.6476,0.8393416532060001,2.8367023038199686
"Cc1ccc(C)c2c(C)c(C(=O)NCCc3n[nH]c(-c4ccco4)n3)oc12
",3.70866,0.546835529096,2.7987859018979613
"CS(=O)(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
",-1.6997,0.670448360409,3.71235635567748
"Cc1cc(NCC(C)(C)N2CCS(=O)CC2)n2ncnc2n1
",0.68752,0.908135774442,3.2585563596681464
"C[C@]1(NC(=O)[C@H]2CC[C@H](C[NH3+])O2)CCS(=O)(=O)C1
",-1.5307,0.692178607021,4.55945108117443
"CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N(C)c1ccc(Br)cc12
",2.9438,0.424245132086,3.720252413188845
"Nn1c([S-])nnc1CN1CCN(c2ccccc2)CC1
",0.2199,0.659978334729,2.726763806001516
"CC(C)CNC(=O)CN1CC[NH2+]CC1
",-1.3624,0.6222447288180001,3.527598928887404
"C[NH2+][C@H](Cc1cc(C)cc(C)c1)[C@@H]1C[NH+]2CCN1CC2
",-1.00956,0.7597046647040001,5.904892873238599
"COc1ccccc1CN(C(=O)CC[C@H]1[NH+]=c2ccc(C)c(C)c2=[NH+]1)C1CC1
",-0.97646,0.682621647783,3.968242650635576
"O[C@H](C[C@@H]1CCCCC[NH+]1Cc1c[nH]nc1-c1cccnc1)c1ccccc1
",2.9229,0.6133811576579999,4.465405345444847
"COc1ccc(CN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4[C@H]3c3ccc(OC)cc3)C2=O)cc1
",0.3215,0.581887645706,4.109922274970659
"c1ccc2c(c1)CC[C@@H]2NC1=[NH+]CCC1
",0.5364,0.694492175326,3.937839266646352
"CCOC[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(C3CCCCCC3)C2)C1
",2.8328,0.711596673149,3.088455665788484
"CS[C@@H](C)c1cccc(NC(=O)c2cn(C)nc2-c2ccccc2)c1
",4.7634,0.688737417603,2.651806311429695
"COC(=O)[C@]1(F)CCN(C(=O)C(=O)Nc2ccc(C)cc2)C1
",1.04712,0.663223914353,2.9401779665676546
"Cc1cccc(OCCC(=O)NC[C@](C)(O)c2cnn(C)c2)c1C
",1.82974,0.81693504121,2.9604932175667202
"CN(CCc1ccc(F)cc1)C(=O)c1ccccc1N(C)C(=O)C1CC1
",3.5132,0.778228523397,2.1446217971559687
"CO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
",-1.9282,0.446573503483,3.634829360868588
"CCC[NH2+]Cc1ccccc1N(C)C[C@@H]1CCC[NH+]1C
",0.2733,0.703598463165,5.215995427432427
"CCC[C@@H]1Nc2ncccc2NC1=O
",1.6143,0.752851889353,3.0662136566114966
"CCNC(=O)N1CC[C@@H]([NH2+]Cc2c(C)cccc2C)C1
",1.17064,0.8626126380310001,3.7061935915855218
"C[C@@H](CCc1ccccc1F)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",3.5014,0.803917684014,2.6943015744675267
"CCc1nc([C@@H](C)NC(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)cs1
",4.6306,0.8027367163629999,3.6798593010922818
"C=CCNC(=O)Cc1coc2ccc3ccccc3c12
",3.4307,0.71905943845,2.2373667237734
"CC[C@@H]1NC(=O)[C@H](C)N(Cc2nc(C)c(C)s2)C1=O
",1.38544,0.919986621647,3.477933576756267
"Cc1cncc(C(=O)O[C@H](C)C(=O)Nc2ccccc2Br)c1
",3.33652,0.8309934332510001,2.441883679051891
"CNC(=O)c1ccc(NCC(C)(C)N2CCS(=O)CC2)c([N+](=O)[O-])c1
",1.2092,0.5846385257469999,2.8672254443214378
"c1ccc(C2(c3nc(-c4ccc(N5CCOCC5)cc4)no3)CC2)cc1
",3.6531,0.701798330812,2.3200644544986258
"Fc1cc([C@@H]2OCC[C@H]2NCc2cccnc2)ccc1Cl
",3.4939,0.917646214684,3.1286576654286256
"N#Cc1c(F)cccc1NCCNC(=O)N[C@@H]1CCS(=O)(=O)C1
",0.59558,0.692486280595,2.9164207285085784
"COc1ccc(F)c(NC(=O)NCCCN(C)c2ccccc2)c1
",3.4823,0.7470252215559999,1.9287952474289332
"Cc1ccc(C(=O)N(Cc2nc3nc(C)cc([O-])n3n2)c2ccc(C)cc2)cc1
",2.97016,0.532918234181,2.734948598819537
"C[S@](=O)CCNC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",1.9868,0.8592310188660001,3.756978427146533
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)CCN1C(=O)NC2(CCCC2)C1=O
",2.68702,0.7204647299770001,3.2056958688589248
"CCCc1nnc(NC(=O)CSc2nnnn2-c2ccccc2)s1
",2.1971,0.645977881092,2.2351943424515586
"CCSC[C@H](C)N(C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1
",2.9453,0.79526068154,3.014344197205891
"O=c1cc(Cn2cc([N+](=O)[O-])ccc2=O)c2cc(Cl)c(O)cc2o1
",2.2702,0.441606961238,2.5230558809130965
"Cc1ccc(SCCCC(=O)Nc2nnc(-c3cc(C)oc3C)o2)cc1
",4.76586,0.4549937553540001,2.45928395931813
"Cc1ncccc1NC(=O)C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1
",2.20582,0.817272643648,2.57058887291722
"Cc1n[nH]cc1CN1CC[C@H]([NH+]2CCCC2)C1
",-0.02888,0.794470152303,4.9914490373753
"COCC[NH2+]CC1CC[NH+](C[C@H](C)O)CC1
",-2.1281,0.466453235944,5.791159238575382
"CCOCc1ccc(C(=O)N2CCC[C@H]2c2nc(NC)c3c([nH+]2)CCN(C(C)=O)C3)cc1
",2.3558,0.74866246765,3.728873266400672
"COc1ncnc(N(C)CC[NH+]2CCCC2)c1N
",-0.8177,0.7500423506589999,4.194901398842593
"COC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O
",1.3891,0.672999493585,2.6355316868236165
"Cc1nn(C)c(C(=O)Nc2cnn(C)c2C(N)=O)c1Br
",0.57572,0.867293808063,2.624241775072134
"Cc1ccc(S(=O)(=O)/N=C(\Nc2c(C)cccc2C)c2ccccc2)cc1
",4.85946,0.498289793528,2.1018283909878197
"COc1cc(C[NH+](C)[C@@H]2CCC[C@@H]2S(C)(=O)=O)c(Br)cc1O
",1.1437,0.797749162226,4.540333410368368
"Cc1cccc(NC(=O)C2CCN(C(=O)c3nc4cc(Cl)ccn4c3C)CC2)c1
",4.09544,0.6801085629870001,2.3789099496638144
"CCc1ncc(CN(C)C(=O)[C@@H](c2ccccc2)C(C)C)s1
",4.1037,0.773287465531,2.875486201119987
"O=C(COc1ccc(-n2cnnn2)cc1)NC[C@@H]1Cc2ccccc2O1
",1.161,0.725617014314,2.691625267675727
"CNc1nc(Nc2cccc(O)c2)[nH+]c2ccccc12
",2.5398,0.680461089241,3.276694840484277
"COc1ccc(NC(=O)CN2CCCOC2=O)cc1Br
",2.2385,0.912734442433,2.126469092094736
"C[C@@H](c1ccccn1)[C@H](O)CC12CC3CC(CC(C3)C1)C2
",4.1525,0.866299873155,4.552820168279759
"COc1ccc2c(C)cc3nnc(SCC(=O)N4CCCCCC4)n3c2c1
",3.69422,0.624444834856,2.31789696775518
"CCCOc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
",3.2612,0.7272996590690001,1.930937181771352
"Nc1nc(CCNC(=O)c2cccc(CC3CC[NH2+]CC3)c2)cs1
",1.2137,0.74462111668,3.1925807160779303
"C=CCn1/c(=N/C(=O)C2CCC2)sc2cc(S(C)(=O)=O)ccc21
",2.5197,0.794650806623,2.5866562564903184
"COC(=O)c1ccc(NC(=S)NC(=O)c2ccc3nsnc3c2)cc1
",2.6047,0.537562866406,2.1708839555699253
"O=C(Cc1c(F)cccc1F)Nc1cc([N+](=O)[O-])ccc1F
",3.1933,0.685748412103,1.990657203340604
"Cc1cc(C(=O)Nc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
",1.84632,0.762081708602,2.1747487474888607
"CO[C@]1(C)C[C@H](NC(=O)N(C)Cc2c(C)noc2C)C1(C)C
",2.6364400000000003,0.925048754787,3.8176100812283065
"COc1ccc(NCCOc2ccc(Cl)cc2)cc1
",3.8395,0.788455246987,1.5216481043636776
"CCC(C)(C)[C@@H]1CCCN1C(=O)c1cnc2sc(C)cn2c1=O
",3.10522,0.8560699272319999,3.4164208658712143
"CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(Cc1ccccc1F)C2=O
",3.4526,0.504668887069,3.1050375287269905
"CCC[NH2+][C@H](Cc1nc(C)c(C)s1)CC(C)C
",2.69054,0.793948980975,4.193407779850216
"CC(C)(C)OC(=O)C1CCC([NH2+]C2CCC(C(F)(F)F)CC2)CC1
",3.5714,0.771641157467,3.6007989578361723
"C[C@@H]1CN(C(=O)[C@H]2CCC(=O)O2)c2ccccc21
",1.8423,0.713916129469,3.2890910094499093
"Cc1cnc(N[C@@H](CO)c2ccccc2F)c([N+](=O)[O-])c1
",2.58282,0.651035241082,2.8212230839244725
"Cc1cc(NC(=O)C2CCN(C(=O)N[C@@H](CC(C)C)C[NH+](C)C)CC2)no1
",0.90232,0.665357256385,3.5856394277677754
"Cc1cccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c1
",3.16322,0.741579145533,2.512205637306096
"Cn1c(SCCOc2cccc(Br)c2)nnc1[C@H]1CCS(=O)(=O)C1
",2.6508,0.514487753349,2.992129766312092
"Cc1ccccc1N1CCN(C(=O)CCc2cn3ccccc3n2)[C@@H](C)C1
",3.31262,0.7022747295819999,2.808479328615368
"CN(C)C(=O)c1ccc(N[C@H]2CCCC[NH2+]C2)nn1
",-0.2938,0.8137002029279999,3.9602212452131065
"CCOc1ccc([C@@H](C)NC(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)cc1
",2.8777,0.86928656889,3.79297874271156
"O=C(CSc1ccccc1)NCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
",3.8523,0.5510659621399999,2.183205843494827
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1Cl
",4.0132,0.837959038232,2.037672115297521
"COc1ccc2[nH]cc(CC(=O)Nc3ccc(C)cc3F)c2c1
",3.80522,0.7460867486820001,1.9406576427963191
"COC(=O)c1cccc(N2CCO[C@H](c3ccsc3)C2)n1
",2.5076,0.8145390661409999,2.9352140305696874
"Cc1ccc(C)c(OCc2nnc(SCc3ncoc3C(C)C)o2)c1
",4.6691400000000005,0.542322294639,2.8187454940314645
"CC(C)[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1C(=O)c2ccccc2C1=O
",3.7384,0.8050551341429999,2.5460209677503
"C[NH2+]C[C@](C)(O)[C@H]1CCOC2(CCCCC2)C1
",1.0601,0.7876934183419999,4.967445236217908
"Cc1n[nH]c2ncc(NC(=O)NCCc3cn4cccc(C)c4[nH+]3)cc12
",2.0057400000000003,0.527223125975,3.5881537971559667
"CC(C)[C@@H](CO)NC(=O)C(=O)N1C[C@H](C)Oc2ccccc21
",0.9336,0.8265595415479999,3.2798120175678283
"Cc1n[nH]c(C2CCCCC2)c1C(=O)NN
",1.36932,0.40552295508,2.6047330907329482
"Cc1cccnc1CN(C)[C@H](C)c1ccc(Cl)cc1
",4.23642,0.795807525513,2.4627282118313922
"COc1ccccc1[C@H](C)NC(=O)C[NH+](C)Cc1ccc(C)o1
",1.48872,0.8212926033769999,3.758432183354904
"CCN(CCOC)C(=O)Cn1cccc1C(=O)[O-]
",-0.6535,0.674459555266,2.846728769790973
"CC[C@]12CNC[C@](CC)(C[NH2+]C1)C2O
",-0.6797,0.575809933289,6.1746842044799735
"O=C([O-])c1c[nH]c(=O)n(-c2ccc(Br)cc2)c1=O
",-0.3482,0.849719082642,2.6679071057407366
"COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2CCO)ccc1O
",1.6212,0.79406110738,2.660104489463661
"C[C@H](CS(C)(=O)=O)N(Cc1cnn(C(C)(C)C)c1)C1CC1
",2.0356,0.810081017441,3.3956664116312485
"Nc1nccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
",4.0973,0.753232688081,2.0119859268199867
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(C)c(F)c2)C1
",1.37932,0.889914465519,3.97788931988192
"COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
",2.1544,0.784564225203,3.626286774385768
"CCC(C)(C)[C@H]1CCC[NH+]1CC(=O)N1CCC[C@@H]1c1cccs1
",2.8951,0.871980303857,4.5662973941024925
"Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)[nH]c(=O)c32)cc1
",1.74302,0.771796391324,3.038053008781356
"Cc1c(C(=O)N[C@H](C)c2cccc(Cl)c2)cccc1[N+](=O)[O-]
",4.047619999999998,0.657668929794,2.3086895050291933
"C[C@@H]([NH3+])c1ccc(N(C)Cc2cccc(F)c2)cc1O
",2.4706,0.8996654810179999,3.114179705471635
"C=CC[NH2+]CC(=O)NC1(CO)CCCC1
",-0.8429,0.4163735888699999,3.966630921001719
"CCc1nc(-c2ccc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCCC4)CC3)[nH+]c2)no1
",3.9271,0.549981441581,3.27041556462889
"COc1ccc(OC)c(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1
",2.7131,0.601156848728,2.1277553832881466
"C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O
",2.156,0.5966284885490001,3.2610319746833616
"CN(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
",2.307,0.920973506809,2.021506206540268
"CN(Cc1ccc2c(c1)OCCO2)c1ccccc1S(C)(=O)=O
",2.4977,0.859380777053,2.2142043883584503
"Cc1ccnc2nc(C(=O)N3CC[C@H](C)c4ccccc43)nn12
",2.58672,0.691227593955,3.0460435431938926
"COC(=O)Cn1c(=O)oc(=O)c2cc(Cl)ccc21
",0.7811,0.7654334889959999,2.204272882820801
"COCCC(=O)N[C@H](C)Cc1c(Cl)cccc1Cl
",3.0771,0.863496772298,2.46282775907768
"NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1
",2.2509,0.720692823139,1.8438077579157728
"CCCn1ccc2cc(NC(=O)C(=O)NCC3(CC)CC3)ccc21
",3.2962,0.785921659543,2.46353911857096
"Cc1ccc(C(C)(C)CC(=O)N2CCc3c(sc(N)c3C#N)C2)cc1
",3.763,0.8862371899279999,2.6529368549057413
"Fc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1
",3.7179,0.488984528408,2.1192448226453973
"C[C@@H](OC(=O)c1cccnc1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
",3.3328,0.816148524061,2.691995031077901
"CC1=NC(c2ccc(C[NH+](C)CC3CC[NH+](C)CC3)cc2)=NC(=O)[C@@H]1C
",0.0098,0.7892085834999999,5.378321300529664
"CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
",3.3965,0.8886805248720001,1.9753333596869356
"O=C(NCc1cccs1)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12
",4.0157,0.51390479276,3.158929336475905
"COc1ccc(OC)c(CCNC(=O)c2sc(Cl)nc2C)c1
",3.09462,0.8664975870110001,2.1565024240215624
"C[C@@](O)(CNC(=O)NNC(=O)Cc1cccnc1)c1ccsc1
",0.9237,0.619714049331,3.1011048557275123
"COc1ccc(-c2ccc(=O)n(C/C([O-])=N/c3nnc([C@H]4CCCO4)s3)n2)c(F)c1
",1.8515,0.435806633486,3.6303415043731135
"O=C(NCC1CCC1)[C@@H]1CCCN1C(=O)c1ccccc1O
",1.9131,0.8977624771439999,2.4485018623492927
"CC1CC[NH+]([C@@H](CNc2cc(-n3ccnc3)ncn2)C(C)C)CC1
",1.4136,0.850021997971,4.304054938454526
"CCNS(=O)(=O)c1cc(C(=O)N[C@H](C)CC)ccc1OC
",1.5217,0.8065507923399999,2.376175812230649
"CC(C)[C@H](NC(=O)NCc1cccc(Cl)c1)c1ccccn1
",3.9315,0.8479606637279999,2.526433375996936
"O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",3.1398,0.824061108848,2.1737797340117737
"CC(C)c1cc(=O)[nH]c2cc(NC(=O)CN3C(=O)CCC3=O)ccc12
",1.739,0.833757869293,2.3515121057418598
"Cc1cc(C)n(CC(=O)NNC(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)n1
",1.49774,0.7183879112,3.1862721930692937
"C[C@H](C(=O)NC1CCCC1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1
",3.0675,0.8641386617810001,2.6550054607081943
"Cc1c(CNC(=O)COc2cccc3c2OC(C)(C)C3)sc2nc(-c3ccc(F)cc3)cn12
",4.91902,0.420286820837,2.8016592123375634
"O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccccc1Cl
",3.5484,0.602798642004,2.060083928484333
"COc1ccc(CN(C)C(=O)C2C[C@H](C)O[C@@H](C)C2)cc1OC(F)F
",3.4586,0.76556167241,3.203641073028301
"CC(C)(C)OC(=O)N1CCCCN1C(=O)OCc1ccccc1
",3.5711,0.815242250306,2.242015253743066
"O=C1Cc2cc(NC(=O)c3cc(Br)c[nH]3)ccc2N1
",2.5241,0.7941343486229999,2.37995663583221
"O=C(NCc1cccc(COC2CCOCC2)c1)N[C@@H]1CCC[C@@H]1CO
",2.3424,0.6963134550900001,3.119564182233395
"CC[C@@H]1CCC[C@H](OC(=O)COCC[NH3+])C1
",0.7569,0.5500252327530001,3.837122520344788
"Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1
",3.44044,0.872399502985,2.004930056938619
"COCc1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2OC)cc1
",2.40492,0.790753611697,1.875076730682137
"CCN1C(=O)/C(=C/NN2CCOCC2)C([O-])=NC1=S
",-1.3871,0.536646244277,3.4827929203024564
"COc1cccc(N2C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1
",3.3262,0.693867325422,3.2172276203638344
"CC(C)(C#N)c1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1
",4.22768,0.8409814249619999,2.3160377744042204
"CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
",3.5526,0.6449520750609999,1.847291699822586
"C[NH+](C)Cc1ccccc1CNC(=O)C(C)(C)c1cccc(Cl)c1
",2.5785,0.826629023986,2.963575461332676
"CCn1c(SCC(=O)NC(N)=O)nnc1-c1ccccc1
",1.252,0.818801291349,2.002802160197488
"O=C(c1csnn1)N1CC[C@H](C2CCN(c3ncccn3)CC2)C1
",1.7068,0.8503146094490001,3.0601458424066683
"CCOC(=O)C1CCN(c2ncnc(Nc3ccccc3)c2N)CC1
",2.5819,0.805353205018,2.1401339284843357
"Cc1nc(-c2ccccc2)sc1CSc1ncc(C#N)c(N)n1
",3.6547,0.560990991656,2.5346677450018067
"COCCCNC(=O)N1CCC[NH+](CC(=O)N(C)C)CC1
",-1.5887,0.616520013348,4.003071094534551
"CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)cc2C1
",4.206,0.618553060568,3.3960189396438216
"COc1cc(OC)cc([C@@H](O)[C@@]2(NC(C)=O)C(=O)N(C)c3ccccc32)c1
",1.7452,0.843470443339,3.419280755275226
"O=C(NCc1cccc(OCC2CCCCC2)c1)c1cc2ncsc2[nH]1
",4.5135,0.6421509338629999,2.5997765424107135
"C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1
",3.9379,0.6816956380570001,2.252680252690711
"COCCNC(=O)c1ccc(COC(C)C)cc1
",1.9878,0.7577944577600001,1.7430212721457607
"C[C@@H](C[C@@H]1CCCO1)[NH2+][C@@H](CCC#N)c1ccccc1
",2.55248,0.8280953227600001,4.1592672953203405
"O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc(C2CC2)cc1
",-0.4093,0.7974285744769999,4.381013319144704
"C[C@@H](NC(=O)[C@@](C)(N)C(F)(F)F)C(=O)N1CCCCC1
",0.7833,0.821110148779,3.2690842782577163
"Cc1ccc(S[C@H]2C[C@H](C)OC2=O)c(C)c1
",3.09954,0.728766667575,3.1914807021629708
"COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)N[C@H](C)Cc4ccco4)CC3)[nH]c2c1
",4.0052,0.564051671826,3.3025183064118337
"CCOc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",3.4556,0.575792507024,2.340904720904142
"CCNC(=O)NC(=O)[C@H](C)N(CC1CC1)CC(F)(F)F
",1.4949,0.787900209421,3.0277659077309136
"CC(C)(C)Sc1ccc(NC(=O)c2cnc([C@H]3CCCO3)s2)cc1
",5.1375,0.7355512020730001,3.063290852284944
"N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)S2)CC1
",3.58728,0.6998062948029999,2.5676110753673798
"COc1ccc(NCc2cc(Cl)ccc2O)cc1Cl
",4.3197,0.8462677146879999,1.8314901626827196
"C=CCOc1ccc(C(=O)NC(C)(C)C)cc1
",2.7797,0.807222098158,1.8603675851850383
"CNC(=O)[C@@H](NC(=O)Cn1cccc(C)c1=O)c1ccccc1
",0.76022,0.869368855239,2.569935872739346
"Cc1ccc(Nc2ccc(N)c(OC(C)(C)C)n2)cc1F
",4.03222,0.8629175882600001,2.297844430148768
"CS(=O)(=O)CCN1CCC([NH2+]Cc2ccc3c(c2)CCO3)CC1
",0.1939,0.824065566888,3.3465642484983085
"Cc1c(C(=O)N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)cnn1C(C)C
",2.49782,0.831120844425,3.3085354114298813
"CCOc1ccc(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)cc1OC
",3.19812,0.696645711427,2.582499439153379
"O=C1C(=O)[C@@H](NCc2cccnc2)/C1=N/Cc1ccccn1
",0.7278,0.8358048262119999,3.1584100819522702
"COC[C@H](C)N1CCN([C@H](C)C(=O)c2c(C)[nH]c3ccccc23)CC1
",2.70002,0.815871857919,3.0373463800741973
"CCCCCn1c(SCc2nncn2C)nc2ccccc21
",3.6473,0.480113019436,2.330628164879064
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](C)C[C@@H](C)O)c1
",1.3849,0.700769540403,2.9680315666394463
"CN(CCCN1CC[NH+](C)CC1)C(=O)C1(c2ccc(Cl)cc2)CC1
",1.0504,0.84161920644,3.406474595034794
"O=C(NCCc1ccc(Cl)cc1)c1cccnc1
",2.7075,0.914241276954,1.5855408697788975
"COC(=O)Cn1cc(C[NH2+][C@H]2CCCC[C@@H]2SC)nn1
",0.1887,0.778251920261,4.415733888970889
"O=C(COc1ccccc1Br)Nc1cccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1
",3.0824,0.547702321602,2.1704298698422626
"O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
",0.8186,0.505598267503,2.370410865406111
"CN1CCO[C@H]2CN(C(=O)c3cn(C)nc3C(C)(C)C)C[C@H]21
",0.8726,0.7844545416519999,3.658571248337058
"Cc1cccc(NC(=O)C(=O)NCCNC(=O)c2cccnc2)c1Cl
",1.52812,0.5609483757370001,2.1209883790337845
"N#C/C(N)=C(/C#N)NCc1ccccc1Sc1ccc(Cl)cc1
",3.79826,0.7839162847200001,2.631680838062591
"CC(C)[NH2+]Cc1ccn(Cc2nccs2)n1
",0.8597,0.851249522295,3.693287605783115
"O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1
",3.2069,0.660718360877,3.3420143325088034
"Cc1ccc(-c2nc(Cl)nc3ccccc23)cc1
",4.25862,0.582035903877,1.7744237100155829
"Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)c3cccs3)C2=O)cc1C
",4.04324,0.496768588005,2.8551308442229484
"COc1cccc(CC(=O)N2CCc3[nH+]c[nH]c3C2)c1
",0.9648,0.917706418323,3.2490622144895798
"C[NH2+][C@@H](Cc1cc(C)ccc1C)[C@H]1CCO[C@@H]1C
",1.83274,0.869972174227,4.33669387552294
"CC(=O)Nc1cccc(NCC(=O)N2CCCCC2)c1
",2.0694,0.887863698163,1.8216493986303028
"Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)CCC4=c5ccccc5=[NH+]C4)CC3)ccc21
",-1.2222,0.517178517042,3.330910767165715
"Cc1ccccc1OCC(=O)Nc1ccc(C[NH+]2CCCC2)cc1
",2.19122,0.8574675847740001,2.9708840127812266
"COc1ccc(NC(=O)CS(=O)(=O)c2ccc(Cl)c3ccccc23)cc1OC
",3.9228,0.632480121267,2.063457840520652
"Cc1nc(-n2nc(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2O)sc1C
",3.38016,0.641764064916,2.5823763826474906
"C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H]2CC[C@H](C[NH3+])O2)C1
",0.2804,0.7725821129549999,4.3297134290881365
"[O-]n1ccc(Cl)c2ncnc1-2
",1.3822,0.603685466648,3.551082718431225
"NC(=O)[C@H]1CCCCN1C(=O)COc1ccc([N+](=O)[O-])cc1Cl
",1.4934,0.649302120928,2.5616977889481376
"NNC(=O)COc1ccc(F)c(Cl)c1
",0.8478,0.456221263557,1.9105724885261461
"Cc1cccc(-c2[nH]ncc2C[NH2+]C[C@H](C)Cn2cc[nH+]c2)c1
",1.40042,0.68762731817,4.705163624605016
"C[C@H]1CCC[C@H]2CCCN(C(=O)c3cnn(C)c3)[C@H]12
",2.4609,0.778137519694,3.4057704699786187
"O=c1c2ccccc2n(Cc2ccccc2Cl)c(=O)n1-c1ccc(Cl)cc1
",4.5075,0.488507919658,1.932874413386472
"O=C(Cn1ccc(=O)c2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O
",1.776,0.772427696319,2.96301720425002
"C[C@@H]1CN(C(=O)c2c[nH]c3ccc(Br)cc23)C[C@@H](C)O1
",3.1798,0.8561772512710001,2.9811078623659157
"O=C(NC[C@@H]1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",1.4118,0.653101276319,2.635579582598212
"CC[C@@H](C#N)Oc1cccc(CNC(=O)Cn2ncc3ccccc32)c1
",3.03368,0.7036881693979999,2.8120260988445587
"CCc1nn(C)cc1CNC(=O)NC[C@@H]1C[C@@H](C)[NH+](Cc2ccccc2)C1
",1.2752,0.695377861998,4.335959276503912
"Cc1ccc(F)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
",4.21442,0.787696453264,1.9429007310687891
"C[NH+](CC1CC1)Cn1nc(N2CCCCC2)n(C2CC2)c1=S
",1.62149,0.814522581956,4.069450993862939
"Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3ccc(CO)o3)cc2)c1
",4.88822,0.5866554022680001,2.1106519458311137
"CC(C)OC(=O)c1ccc(Cl)c(NC(=O)CCC(F)(F)F)c1
",4.1862,0.787541674762,2.0672000150116907
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)COc1ccccc1
",1.8344,0.476217161099,2.0305171083326563
"[NH3+][C@H]1C=C[C@H](C(=O)NCc2ccc(F)cc2F)C1
",0.7676,0.7807539483759999,3.8335097786806784
"CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)cc1
",3.7029,0.542483659727,1.9454212521169865
"COC(=O)c1ccsc1N1CC[C@H](N2CCOCC2)C1=O
",0.9722,0.7900188857989999,3.2043297682746044
"CNC(=O)c1ccc(NC(=O)N2CCC[C@H](c3nc(C)no3)C2)cc1
",2.14912,0.892332485712,2.6408366472910174
"O=C(/C=C/c1ccco1)N(Cc1ccc(F)cc1)C[C@@H]1CCCO1
",3.6397,0.740133834658,2.739876754030256
"CN(C)c1ccc(C(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2)cc1
",1.9359,0.932901543566,2.529412161917236
"CC(C)[C@@H](NC(=O)NCCCO)c1ccccn1
",1.4603,0.6767406174339999,2.691876035372813
"O=C(N[C@H]1CCOC1)N[C@H]1CCCc2ccc(F)cc21
",2.2912,0.873317935946,3.0451712196982386
"NC(=O)[C@@H]1CN(C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)CCO1
",0.4392,0.841895783439,3.2403942921621076
"CCOC[C@H]1CCN(C(=O)NC[C@@H](c2c(F)cccc2F)N(C)C)C1
",2.6355,0.815098731647,3.1993676223102216
"CCOC(=O)N1CCC(NC(=O)c2cc3cc(OC)c(OC)cc3[nH]2)CC1
",2.5358,0.836297991482,2.2437168525262816
"COc1cccc(OCCOc2ccc(C)cc2OC)c1
",3.47002,0.715163998131,1.6251828512013995
"CC(C)CN1CCO[C@@H](CNS(=O)(=O)c2cccc(F)c2)C1
",1.4608,0.8664387139480001,2.6713326071729497
"CCN(Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)C(C)=O
",4.6644,0.6526791830650001,2.3842677431019155
"CC(C)(C)c1cc(NC(=O)NC2CC[NH+](Cc3ccccn3)CC2)no1
",1.7361,0.783118691742,3.582424084058255
"Cc1cc(=O)c(C(=O)N2CCC[C@@H](C)C2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2
",4.80252,0.543499902811,3.5059945164893813
"C[NH2+][C@@H](C=C(C)C)Cc1ccccc1C
",2.06552,0.726283790224,3.6807446325000095
"CC(=O)NCCC(=O)N1CCC[C@@H](n2cccn2)C1
",0.5728,0.880911271725,2.8099597067515685
"CC(C)(C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
",3.6333,0.796269217185,2.106170789678364
"CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C)cc2)C1=O
",4.35142,0.6035711057109999,3.1511205143724057
"COc1ccnc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
",2.8535,0.648594851671,2.111893314827485
"C[NH2+][C@]1(CO)CCC[C@H]1CC[NH+]1CCC[C@@H]1C(C)C
",-0.1958,0.635064220532,6.163641083055087
"Cc1ccc(COc2ccc(-c3nnco3)cc2)cc1
",3.62402,0.704588055469,1.88669050204072
"CCN(CCO)C(=O)CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O
",1.7028,0.794998123754,2.346108328465542
"COC[C@](C)(NC(=O)NCc1noc(C)n1)c1ccccc1
",1.73902,0.8546666667630001,3.0557517382798127
"COc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C(C)(C)C)cc3)C2=O)cc1
",3.9599,0.804838392464,2.490868949597296
"CCc1ccc(-n2nc(C(=O)N3CCCC[C@@H]3CCO)c3c2CCC3)cc1
",3.3005,0.866738559953,2.819646784236669
"COc1ccc(CC[C@H](C)NC(=O)c2cccc(F)c2Cl)cc1
",4.2388,0.822669977393,2.323201738123963
"CC(C)n1ncc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)cnc21
",4.3224800000000005,0.703784530177,3.0823543364011057
"COc1ccc(CCNc2ccc(N)cc2C#N)cc1
",2.80368,0.811910975788,1.939633204298321
"CC1(C)CCC[C@H](Sc2nnnn2C2CC2)[C@@H]1[NH3+]
",1.2893,0.906659850131,4.218477163296063
"Cc1nnc(/N=C(\[O-])C(=O)c2c[nH]c3ccccc23)s1
",1.60102,0.452989511991,2.992195957334756
"O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12
",4.4951,0.359743712926,2.303541936086379
"CCC[NH+](C1CC1)[C@@H](C)C(=O)Nc1cc(N)ccc1OC
",1.0617,0.667227186807,4.031451187695832
"COc1ccccc1NC(=O)CN1C(=O)CNC1=O
",0.1855,0.777926390913,1.9611084500557217
"CCN(CC(C)(C)O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
",1.5955,0.637219233033,2.7851256717142197
"Cc1cc(NC(=O)CN(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
",3.73132,0.7589911428389999,2.4527753201304385
"COc1ccc(S(=O)(=O)Nc2ccc(C)cc2O)cc1
",2.51002,0.848175463493,1.7481874037830458
"COCc1cccc(NC(=O)NCc2sccc2C)c1
",3.52462,0.864350593181,2.053106078792247
"CC(C)C[C@H]1CN(c2ccn(C)n2)[C@H](C)C[NH2+]1
",0.6067,0.851708353545,4.71424789361279
"Cc1cc(NC(=O)N[C@@H](C)CCc2cccn2C)n(C)n1
",2.20982,0.888573868625,2.9683718902905203
"Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H](C)Oc1ccc(Br)cc1
",4.04222,0.645974876101,2.3474138388685764
"COc1ccc(NC(=O)N(C)[C@H](C)c2cccc(O)c2)cc1OCC(F)(F)F
",4.5668,0.715116030096,2.734695838254087
"C[C@@H](Cn1cccn1)NC(=O)NCc1cccnc1OC1CCCC1
",2.4874,0.8084177841410001,2.910702673797793
"CC[C@H](NC(=O)N(C)Cc1ccc(C)s1)c1ccc2c(c1)OCCO2
",4.120419999999998,0.839394089188,2.8715954771935106
"CC[C@@](C)(NC(=O)Nc1c(C)cccc1Cl)C(=O)[O-]
",1.68852,0.889210723678,3.0872344759823367
"O=C1CC2(CC[NH+](C[C@@H]3COCCO3)CC2)CN1C/C=C/c1ccccc1
",1.0126,0.8520451273190001,4.663524795984432
"Cc1ccsc1CNC(=O)N(C)[C@@H]1CCC[C@@H](C)C1
",3.77662,0.870940138413,3.1978789536878818
"Cc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H]2C)c(C)c1
",3.1366400000000003,0.838994660323,2.8425988775254267
"CC[NH+](CC1CC[NH2+]CC1)CC1(O)CCCC1
",-0.8303,0.6058056447119999,5.523147674737936
"O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(F)cc1Cl
",3.6236,0.874861518154,1.7418445806661411
"Cc1nn(C)c2ncc(NC(=O)NCc3ccnc(OC4CCCC4)c3)cc12
",3.31482,0.6955758255,2.513940877995996
"COc1cccc2c(C)c(C(=O)Nc3cnn(CC(C)C)c3)oc12
",3.85462,0.7479324721580001,2.3567604733355982
"CCN(Cc1ccccn1)C(=O)c1nn(-c2ccccc2)cc1OC
",2.9382,0.688007824562,2.1959320054074123
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cc(C)n(C2CC2)c1C
",3.89276,0.830136459254,2.07813934861859
"CCOc1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1CC=C[C@H]21
",4.5256,0.458783969738,3.5095341760009227
"COc1ccc(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c([N+](=O)[O-])c1
",3.216,0.370397916488,2.32061177029475
"CC[C@@H]1CCC[C@H]([C@H]([NH3+])c2ccc(Cl)cn2)C1
",3.2344,0.8689576472700001,3.943531377525428
"CCC1(CC)CC[NH+](CC[C@@H](NC)C(N)=O)C1
",-0.4552,0.5877220677189999,4.926657884362095
"COc1cccc(C(=O)N2CCN(c3nc(C4CC4)nc4sc5c(c34)CCCCC5)CC2)c1
",4.8086,0.4981837069690001,2.458821814628889
"O=C(COc1cccc(-n2cnnn2)c1)NCCc1ccccc1
",1.4,0.718031223515,1.9789361626032353
"COC(=O)CC1(NC(=O)c2cccc(Oc3ccncc3)c2)CCOCC1
",2.716,0.78330221099,2.4948472636131687
"[NH3+][C@H](CC[C@H]1CCOC2(CCOCC2)C1)c1ccccc1
",2.7256,0.921957188148,4.286552547762375
"CCCN1C(=O)C([O-])=C(C(C)=O)[C@@H]1c1cccc(F)c1
",1.3224,0.84231365251,3.114513738105668
"C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccccn1
",1.4876,0.650238150416,2.3000126682434114
"COc1cc(Cl)ccc1C(=O)NNC(=O)NCC(C)(C)[NH+](C)C
",0.2157,0.591208537992,3.072997780540037
"Cc1n[nH]c(=O)c2c(NC(=O)C[NH+](Cc3ccc(F)cc3)C3CC3)oc(C)c12
",1.45804,0.605013725811,4.052218899605689
"CC(C)Oc1cccc([C@@H](O)c2cscc2Br)c1
",4.3795,0.8647003214319999,3.02654034306512
"CCc1ccccc1NC(=O)[C@H](C)[NH+]1CCCSCC1
",1.5978,0.891734910883,4.159220528647003
"COc1ccc2c(c1)[C@](C)([NH3+])CCC2
",1.4886,0.7257891745739999,3.335935135901437
"C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
",2.611,0.451777012195,2.9338701773283886
"O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccnc2)N1CCN1CCOCC1
",2.7188,0.636348487933,2.911613177928107
"CCC(CC)C1=NN2C(=N)/C(=C/c3ccc(Br)o3)C(=O)N=C2S1
",4.09747,0.749530546453,3.1930989075892184
"C[NH2+]C1CCC([NH+](C)[C@@H]2CCC[C@@H](C)CC2)CC1
",0.9743,0.7107592894239999,5.646286726201673
"C=CCNC(=O)NC[C@@H]1CCN(c2ccccc2OC)C1
",2.0067,0.791683338494,2.578072845197683
"N#CC1=C(N)O[C@H]2[C@H](C(c3ccco3)=NN2c2ccccc2)[C@H]1[C@@H]1C=NN=C1c1ccccc1
",3.89138,0.6293639272079999,4.438661406119042
"CC1(C)CC[C@H](CN2CCn3cnnc3C2)[C@@H]1O
",0.8908,0.859667323408,3.825634900852625
"CC[NH2+][C@@H](Cc1ccc(Br)s1)c1ncc[nH]1
",2.1008,0.87615529454,4.279271278709162
"CC1CCC([NH2+]Cc2c(C(=O)[O-])n(Cc3ccccc3F)c3ccccc23)CC1
",2.8343,0.694016442709,3.379068257943839
"C[C@H]([NH3+])[C@H]1CCC[NH+]([C@@H](C)C2(C)CC2)C1
",0.1003,0.682926955147,5.995550047884557
"COC(=O)c1ccoc1C[NH+]1CCN(c2ncccc2F)CC1
",0.5054,0.848524231736,3.6358313813654415
"O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CCc2ccccc2C1
",4.3407,0.630015352797,2.9586703405362464
"CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccc(OC(F)F)c3)nc21
",3.5289900000000003,0.502485491616,2.5495228293779477
"CC[C@H]1CCN(C(=O)Nc2cccc(CS(=O)(=O)N[C@H](C)CC)c2)C1
",3.1683,0.7658263422310001,2.9781100972266095
"COc1ccc2oc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)c(C)c2c1
",4.03402,0.652871231967,2.16697639081651
"CCCOc1ccccc1NC(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",1.2034,0.831437049086,3.4014423909951814
"Cn1cnc(CNC(=O)N[C@@H]2CCc3cc(Cl)ccc32)n1
",1.9552,0.915327700029,3.058252845197683
"CCCCOc1ccc(-c2nc(C)c(C(=O)[O-])s2)cc1
",2.66092,0.7644047151729999,2.358238872314516
"COc1ccccc1CN1CCN(C(=O)c2cccc(CC#N)c2)CC1
",2.71928,0.828802100783,1.9861722586944293
"COC[C@@H](O)C[NH+]1CCC(N[C@H](C)c2cccc3ccccc23)CC1
",1.545,0.721350190907,4.047244127326944
"CCN/C(=[NH+]\CC)SCc1cccc(Br)c1
",1.7483,0.659427065223,3.3861823215021776
"O=C(/C=C/c1ccc(Br)s1)Nc1ccc(F)cc1Cl
",4.955,0.7379003251440001,2.211577535687072
"Cc1ccc2nc(NC(=O)c3ccc[nH]3)sc2c1
",3.18512,0.7296065830399999,2.1643047751043407
"CC(C)c1nccn1Cc1cccc(NC(=O)/C=C/c2cnn(C)c2)c1
",3.4402,0.678918020935,2.45724258717676
"[NH3+][C@H](CO)c1c(Cl)ccc(Cl)c1Cl
",1.9221,0.768302019519,3.6846803774892702
"CC(=O)Nc1ccc(C)c(NC(=O)C(=O)NCc2ccc(Cl)cc2)c1
",2.86172,0.727901564799,1.8258218047385169
"Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)CC2)cc1
",3.52342,0.7972369064120001,4.01298024950899
"CCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cnn1-c1cccc(Cl)c1
",3.7439,0.682751946425,2.1052164233764827
"CC(C)(CNC(=O)c1cccc(OC[C@@H]2CCCO2)c1)N1CCOCC1
",2.085,0.808189646771,2.7818359449984045
"CCOCCNC(=O)NCc1ncc(C)c(OC)c1C
",1.54274,0.7505888475910001,2.324615375811017
"NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cccs1
",3.7962,0.8295799478389999,2.8554617812905523
"CCN(Cc1ccccn1)C(=O)[C@H](C)Sc1ccccc1
",3.6109,0.7446894431919999,2.476645152889988
"C/C(=C\C(=O)NCc1ccco1)NNC(=O)c1ccccc1
",1.7342,0.564458253305,2.162237642901042
"O=C(NNc1cccc([N+](=O)[O-])c1)Nc1cccc(N2CCCC2)c1
",3.3436,0.56142679035,2.1236473900227963
"CC(C)[C@H](Sc1ccccc1)n1nc2ccccc2n1
",4.3782,0.637568191274,2.8530369034460747
"Cc1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1C
",3.57384,0.822892936829,3.8106913728053535
"Cc1nn(C)cc1[C@H](C)NC(=O)N[C@@H]1CCc2ccccc21
",2.77622,0.909785460109,3.0007748711658424
"Cc1nn(C)c(C)c1NC(=O)CS[C@H]1CCCc2ccccc21
",3.78624,0.900367089765,2.8214402403428966
"COc1cc([C@@]2([NH3+])CCCOC2)ccc1Cl
",1.5962,0.863960343027,3.6121284693446136
"CCCCn1nnc(NC(=S)NC(=O)c2ccccc2Cl)n1
",2.2534,0.8151773731759999,2.3503402306358883
"CCc1ccccc1NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
",4.2977,0.543196147226,2.4643733566284745
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)Cc2ccc[nH]2)C1
",1.568,0.872422277509,2.9265886730985944
"CC[NH+]1C/C(=C\c2ccccc2C)c2nc3ccccc3c(C(=O)[O-])c2C1
",1.86572,0.782615460336,3.9694172445455926
"O=C(NCc1ccccn1)[C@H]1NC(C2=CC3=CC=N[C@H]3C=C2)=NO1
",0.8328,0.873437750447,4.448758658303916
"C=CC[NH+]1CCC(N/C(NCc2cc(F)ccc2F)=[NH+]\C)CC1
",-1.0563,0.333433203657,4.38520462504484
"CCSc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
",4.7705,0.516793158374,2.2637536204321687
"C=CCN(CC=C)C(=O)[C@@H](C)Sc1nc2sccc2c(=O)n1C
",2.6762,0.436289425308,3.2370582285085767
"O=C(NCc1nncn1-c1ccccc1)c1ccc(-c2ccc(F)cc2)o1
",3.5964,0.574017809221,2.2026169063365604
"Cc1cc(O)c(CN2CCCC[C@H]2c2[nH]cc[nH+]2)cc1C
",2.8784400000000003,0.904161471057,3.8747282298130656
"Cc1nc(C[S@@](=O)[C@@H](C)C(=O)N(C)c2ccccc2)sc1C
",3.06014,0.833182143116,3.4319143252601347
"C[C@@]1(CNC[C@]2(C)COC[C@@H]2[NH3+])CCCO1
",-0.2079,0.7244389464129999,5.023966924879357
"CCCN1CCC[C@]2(CC[NH+](CCn3cc[nH+]c3C)C2)C1=O
",-0.08198,0.836986631207,5.853781132443231
"COc1ccc(NCc2nnnn2-c2ccccc2)cc1F
",2.4221,0.7835495334460001,1.9939632610329097
"Cc1cc(F)cc([C@H](N)C(C)(C)[NH+]2CCCCCC2)c1
",2.37142,0.874720534272,4.155302222954154
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C)C1
",2.33942,0.6802065488050001,3.0776496368969184
"CSC(C)(C)CNC(=O)[C@@H]1SCCc2ccccc21
",3.2748,0.908614612811,3.5221183424554883
"C/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1
",4.0055,0.6311624144910001,2.548377783700369
"COc1ccc([C@@H](O)[C@H](C)NC(=O)Nc2ccc(OC)c(C)c2)cc1
",3.25582,0.7391491785879999,2.667964277828617
"O=C(NC1CCN(c2cccc[nH+]2)CC1)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.3336,0.84624334176,4.097983220799064
"O=C1N[C@H](c2cnc[nH]2)N2CCCC[C@@H]12
",0.3926,0.71376554849,3.748180030933239
"C[C@H]1CCCN(C2(N3CCC[C@@H](C)C3)C(=O)Nc3ccc(F)cc32)C1
",3.3944,0.874708169704,3.77534231842706
"CCOC(=O)/C(C#N)=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.36418,0.431826457338,2.4145289121840303
"Cc1c(C)n(-c2cccnc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12
",4.9820400000000005,0.342755404291,2.8194580569413663
"CSc1n[nH]c2ncnc(NCC[NH+]3CCCCC3)c12
",0.5555,0.716242044091,4.156380202171099
"Cc1ccn(CCC(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)C3CCC3)C4)C2)n1
",1.36582,0.767437149535,3.3723393695283135
"C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc(O)cc1
",3.1365,0.500884255552,2.043723487699131
"O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(C[C@H]2CCCO2)CC1
",3.4761,0.625124131853,2.604413630709047
"O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc(I)cn1
",3.0461,0.448613170147,2.286004710344536
"O=C(Nc1ccc(N2CCCCC2)nc1)c1n[nH]c(=O)c2ccccc12
",2.5607,0.756638745536,2.135178882176211
"C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc2c(c1)OCO2
",4.0263,0.620992593115,2.7270790822140647
"O=C(c1cn(CC[C@@H]2CCCC[NH2+]2)nn1)N1CCCOCC1
",-0.3534,0.854293459812,3.9007142387570015
"O=C(c1csc(Nc2ccc(OC(F)(F)F)cc2)n1)N1CCN(C(=O)c2ccco2)CC1
",3.9765,0.590999599346,2.4049111929453884
"CC(C)[C@@H](Sc1nncs1)C(=O)N1CCC[C@H](C)C1
",2.9133,0.795197719044,3.4637982570260526
"CC(C)CNC(=O)c1cn(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)nn1
",1.8311,0.837101631869,2.9850032102348383
"Cc1cnc(CN2CCN(c3cccc(F)c3C#N)CC2)o1
",2.316,0.871680060264,2.413615664879064
"O=C(NC1=NCCS1)c1cccc(OCC(F)F)n1
",1.5581,0.920842333554,2.8459181742937467
"C[C@@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCOC1=O
",2.9214,0.810346384693,3.1592260435782484
"C/C=C1\C[N+]2(C)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)N(C)c1ccccc14
",3.0259,0.445198354157,5.860354541294166
"Cc1ccc(NC(=O)C(=O)N[C@H](C)c2ccc(OC(F)(F)F)cc2)cc1
",3.70952,0.788229500387,2.4034796893104304
"CCc1nn(C)cc1/C([O-])=N/S(=O)(=O)Cc1ccc(Cl)nc1
",0.6678,0.459797433333,3.377197203340604
"Cc1c(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cccc1C(=O)N1CCCC1
",3.37312,0.8968552890729999,2.9215945119423274
"Cc1ccc(C(=O)OCC(F)(F)F)cc1NC(=O)OC(C)(C)C
",4.06112,0.816236087296,2.094686696050756
"O=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(F)c(Cl)c1
",3.6506,0.6536548821329999,2.9099315771204832
"C#CCOC(=O)C[C@H](C)c1ccc(OC)cc1
",2.3652,0.577682941225,2.591880291057789
"Cc1c[nH+]c(N2CCN(CCn3c(C)ccc3C)CC2)nc1N(C)C
",1.51066,0.833158270812,3.430189697715104
"COC(=O)CCCC[NH+]1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2
",1.0509,0.606650493221,4.556874685707667
"CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1
",2.845,0.638520683827,3.07742721360132
"Cc1nc(C)c2c(n1)O[C@@H](CN1C(=O)CCNC1=O)C2
",0.33884000000000003,0.860681218016,3.5239485366404666
"CC(=O)N[C@@H](CS[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1=O)C(=O)[O-]
",0.6131,0.709876552748,3.56843680815358
"CCCCCS(=O)(=O)N1CCN(C(=O)Cc2ccon2)CC1
",0.8813,0.704169467233,2.4820819179808016
"O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc(Cl)ccc1Cl
",3.5489,0.5206650702750001,1.9413840471396888
"Nc1cccc2oc(NCCCc3ccccc3)nc12
",3.4547,0.5369634654909999,2.2135489114279436
"CC(C)c1ccc([C@H](NC(=O)C(=O)Nc2ccc(Cl)nc2)C(C)C)cc1
",4.3104,0.58049602598,2.670907424955068
"CCC(C)(C)C(=O)N1CCC(Nc2ccccc2OC)CC1
",3.5343,0.883321599067,2.123151352142621
"O=S(=O)(N[C@H]1CCC[C@@H](O)C1)C1CC1
",0.3717,0.736442267898,3.2079318776521566
"CCC[NH2+]CC/C=C(/C)c1cccc(C)c1C
",3.07024,0.71733276345,3.551338922266087
"C[NH2+][C@H](c1ncccc1C)[C@@H]1CCO[C@]2(CCOC2)C1
",1.21002,0.914180098441,5.0297425147808115
"CN(C)C(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1
",4.2903,0.537392297249,1.8967880537350243
"Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c(C)c1
",3.86364,0.782038262943,2.013013231288875
"O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1c[nH]c2ccccc12
",3.956,0.6510306258990001,2.3044536513960026
"CCc1cccc(CC(=O)Nc2cncc(-c3nnc([S-])n3C)c2)c1
",2.5265,0.7134032182619999,2.789319491864616
"COC[C@@H](C)CC(=O)N(C)[C@@H](C)/C(N)=N/O
",0.2523,0.303891736497,3.5265820325399098
"COc1ccc([C@@H](O)CSc2ccc3ccccc3n2)cc1F
",4.2082,0.683945556056,2.6057400466903946
"C[C@H](C1CC1)[NH+](CC(=O)NCC1CC1)C1CC1
",0.3584,0.673122110102,4.449055877673131
"C=CCc1cccc(/C=N/N2C(=O)N=C3C(=Nc4cc(OC)ccc43)C2=O)c1O
",3.0008,0.621411397641,3.2905744900015264
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@H](Sc2ccccn2)C1
",0.9221,0.854826055837,4.469415673571771
"Cc1ccc([N-]S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])c(C)[nH+]1
",-0.02806,0.800784126008,5.025284343173389
"CCOC(=O)C(=[N+]=[N-])c1ccc(Br)cc1
",2.0311,0.366286609051,2.7097533814680808
"CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]
",-2.007,0.605463417781,5.1113177656664766
"COc1ccc(Cc2nnc(S[C@H](C)c3cccc(C)c3)o2)cc1
",4.83072,0.575192289486,2.6000709919662337
"CC(C)NC(=O)[C@H](C)Sc1c(Cl)cccc1Cl
",3.9986,0.819895211099,2.600840421990684
"C[C@@]1(CO)CCCN(C(=O)Cc2cccc(OCc3cccnc3)c2)C1
",2.8241,0.860574748598,2.7990734834599422
"Brc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
",5.0836,0.747302469719,3.1772309037100936
"C[NH+](C)CCc1nc(Nc2ccc(O)c(C(=O)[O-])c2)c2ccccc2n1
",0.1295,0.559465829175,3.3460311754489087
"CC(C)c1ccc([C@@H](O)CNC(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2ccc(F)cc2)cc1
",3.7084,0.738745437746,3.255277208867918
"CN[C@H](Cc1ccc(F)cc1)c1[nH]cc[nH+]1
",1.4711,0.812627966443,3.8662946900804003
"CCN(c1ccsc1C(=O)Nc1cccc(C(N)=O)c1)S(=O)(=O)c1ccccc1
",3.3145,0.589624274418,2.2686785967349006
"C[C@@H](NC(=O)NCc1cc2ccccc2o1)c1ccc(F)c(F)c1
",4.2714,0.719785510934,2.5424189065835847
"Cc1ncc(NC(=O)c2ccc(Br)o2)n1-c1nc(-c2ccc(F)cc2)cs1
",5.05112,0.455933483008,2.598876211588273
"C[C@@H](CNC(=O)CCC(=O)c1cccs1)[NH+]1CCc2ccccc2C1
",1.8569,0.748223594798,3.964782588865405
"Cc1cc([C@H](C)N2CC(=O)NC2=O)c(C)o1
",1.50924,0.778694721885,3.2142211348186738
"O=C(COc1ccccc1Br)Nc1c(F)cc(F)cc1Br
",4.5073,0.755336683125,2.027297997089996
"CCc1ccccc1OCC(=O)NNC(=O)c1cccc(N(C)C)c1
",2.155,0.792801733162,1.9633716757370827
"Cc1cc2nnc(S[C@H](C(=O)Nc3ccc(C)c(C)c3)C(C)C)n2c(C)n1
",4.11338,0.645935738874,2.9743616730900215
"CC(C)c1noc([C@@H]2Cc3[nH]c[nH+]c3CN2C(=O)Nc2ccccc2)n1
",2.6667,0.7526926991439999,3.9054254834599416
"CC(C)c1csc(/C(C#N)=C\c2cnc(-c3ccccn3)s2)n1
",4.8491800000000005,0.61019640012,2.9571474652815266
"O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NC1CC1
",2.3058,0.8077733997059999,2.1434941235412985
"CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)NCc2ccc(F)cc2)O1
",1.2607,0.866944769004,3.0322619910472124
"CCOC(=O)C1CCN(C(=O)c2oc3ccc4c(c3c2C)C(=O)CC2(CCCCC2)O4)CC1
",4.82462,0.592190522663,3.2327270950408837
"CC(C)(C)OC(=O)N1CC[C@@H](N2CCC([NH3+])CC2)C1
",0.7021,0.776189085542,3.415910002609557
"CC#CC[C@@H]([NH2+]C)[C@]1(N(C)C)CCC[C@H](C)C1
",1.4721,0.741411444658,5.05933961331138
"O=C(CCc1ccco1)Nc1cccc(-c2nnc3n2CCCCC3)c1
",3.8358,0.735004571862,2.2626370818712527
"CCC(CC)NC(=O)c1cnn([C@H](C)CC)c1C1CC1
",3.6499,0.804756152309,3.0576034816954123
"C[C@H]1[C@@H](C)C(=O)CC[NH+]1CC1CC[NH+](C)CC1
",-1.2066,0.656516926877,6.3268658497021875
"CC(C)[C@H](NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccc(C(C)(C)C)cc1
",4.5211,0.648072800332,2.6669438796152853
"COc1cccc(-c2ccc(SCc3ccccn3)nn2)c1
",3.8395,0.649144496415,2.096565724050661
"O=[N+]([O-])c1ccccc1C[NH+]1CCC(CO)CC1
",0.382,0.613525605698,3.669980131874268
"Cc1cc(F)c([C@](C)(NC=O)C(=O)[O-])cc1F
",-0.01568,0.7764422864399999,3.717909512899775
"O=[N+]([O-])c1ccccc1CNCc1c[nH+]cn1C1CC1
",1.8351,0.648606814558,3.289504459359049
"CCc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])s1
",-0.2802,0.810466595517,4.252492092681882
"CC(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
",3.4268,0.654726793447,1.885184895648296
"Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)/N=c1\[nH]c2ccccc2n1C1CCCCC1
",3.7288,0.613036272561,2.921252381430508
"CC[C@H](C)[C@H](C)[NH2+]C1CCN(S(=O)(=O)C2CC2)CC1
",0.941,0.8027183405689999,4.327699187615996
"CSCCOC(=O)C1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1C
",3.4456,0.590723295734,3.7802252972602304
"CCc1nn(C)c(CC)c1C[NH+]1CC[C@@H](Oc2cccnc2)C1
",1.1761,0.8812275660400001,4.460890181606653
"CCc1nn(C)c(C(=O)N2CCO[C@H](c3nc(-c4cccc(OC)c4)no3)C2)c1C
",2.5632200000000003,0.635235555705,3.209265248453929
"COc1ccc(CNC(=O)[C@@H](C#N)C(=O)CC(C)(C)C)cc1
",2.45648,0.8182033955410001,2.7352274711308877
"Cc1cc(NC(=O)CSc2cc(Br)ccc2N)on1
",3.05852,0.6516006867849999,2.4564480726972318
"CCC[NH+]1CCCN(C(=O)NCc2cc(Br)cs2)CC1
",1.7208,0.848608374065,4.205267449306748
"CC/C(=N/NC(=O)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1O
",4.3822,0.604751310217,2.29379471802878
"N#Cc1ccc(NC(=O)NCC2([O-])CCC2)cc1Cl
",1.61618,0.888033848965,2.815536517489013
"C[C@@H](O)C[C@@H](C)CNC(=O)Nc1ccc(N(C)C)[nH+]c1
",1.0952,0.739873232425,4.259993942951996
"O=C(C1CCC1)N1CCc2c(nc([C@@H]3CCN(Cc4ccccc4F)C3)[nH]c2=O)C1
",2.5833,0.8392289679449999,3.079279071457192
"CCC[C@@H]1CN(C(=O)c2ccccc2NC(=O)C(C)(C)C)CCO1
",3.3123,0.903785978331,2.6288505602240626
"ClC1C[C@@H]2CC[C@H](C1)[NH+]2C[C@@H]1Cc2ccccc2S1
",2.5205,0.820261956035,5.962023785755469
"CCC1(CNC(=O)N2CC3(CC3)c3ccccc32)CC1
",3.438,0.8775416180429999,3.1123988113657406
"Cc1[nH]c2ccnn2c(=O)c1CC(=O)N[C@H](C)CC(C)(C)c1ccccc1
",2.74612,0.700241830433,3.2641994942958417
"CC(C)(C)c1ccc(C=C2C[NH2+]C2)cc1
",1.9445,0.720626512906,3.1833154827814027
"C[C@]([NH2+]C[C@H]([O-])C(F)(F)F)(C(=O)[O-])C(F)(F)F
",-2.0881,0.630464020486,5.4406269683004265
"Cc1c(/C=C(\C#N)c2nc3ccccc3[nH]2)c([O-])n2c(nc3ccccc32)c1C#N
",3.681680000000001,0.4496555301,3.057349345797226
"Cc1nc(NC[C@@H](O)c2ccccc2Cl)c2c([nH+]1)CC[NH2+]CC2
",0.66502,0.782549041338,4.6464113753617236
"CC[NH+](CCO)C[C@@H]1CN(C(=O)c2cc(Cl)ccc2C)C[C@@H]1CO
",0.22602,0.671698956124,4.311338246528036
"CC[C@@]1(C)C[C@](O)([C@@H]2CCOC3(CCSCC3)C2)CCO1
",3.389,0.831150828018,5.052458987036399
"C[C@@H]1CCC[C@@H](C2(O)C[NH2+]C2)[NH2+]1
",-2.2011,0.438166933119,6.207343018991707
"O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(F)c(F)c1
",3.7748,0.904595820647,1.7609743896629375
"COC(=O)[C@]12CC[C@H](CC1=O)C2(C)C
",1.5548,0.476190250354,4.195986014562388
"Brc1cccc(-c2c[nH]c(C[NH+]3CCCC[C@@H]3c3ncc[nH]3)n2)c1
",2.8724,0.639909955548,4.6457348229843065
"Cc1cccc(N2CCN(C(=O)C3=NN=C(c4ccc(F)cc4)C3)CC2)c1C
",3.3401400000000003,0.807378461176,2.468604467739585
"COc1cccc(CNC(=O)N[C@@H](C)c2ccc(OC(F)F)cc2)c1
",3.857,0.7718317671870001,2.3642395818212747
"CC(C)=C[C@H]1[C@@H](/C([O-])=N/S(=O)(=O)c2ccccc2C)C1(C)C
",2.68092,0.484371452125,3.7929830255253862
"Cc1csc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1
",3.2385200000000003,0.849425288099,2.9352294709883697
"C[C@H]1CN(c2ccc(NC(=O)NCCCn3cc[nH+]c3)cc2F)C[C@H](C)O1
",2.2667,0.7615052329209999,3.9006562905507614
"C[C@@H]1CN(c2cc[nH+]c(C(=O)OCc3nnnn3-c3ccccc3)c2)C[C@@H](C)O1
",1.4469999999999998,0.609393822592,3.967687757726472
"C/C=C1\C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12
",1.5972,0.745002941987,5.630905292505476
"CCCc1ncc(C(=O)N[C@H]2CCCn3nc(CC)nc32)s1
",2.5144,0.91758141618,3.3696066478863353
"C[C@@H](Cc1c(Cl)cccc1Cl)NC(=O)[C@H]1OCC[C@@H]1C
",3.4656,0.90364911158,3.403485014153232
"CCC[NH2+]Cc1ccc(N2CCSCC2)c(F)c1
",1.8523,0.8286212585539999,3.4115077336842234
"C[C@@H]1CCCN(C(=O)NCCCOC[C@@H]2CCCO2)CC1
",2.4037,0.766347563748,2.9102289138523343
"COc1cccc(N2CCN(C(=O)[C@H](C)Oc3ccc(Br)cc3)CC2)c1
",3.5738,0.725255086312,2.3523115624620203
"C[C@H](Nc1cccc2ncccc12)c1ccc(Cl)s1
",5.1228,0.694632649037,2.5385562102480708
"Cc1sc2ncn(NC(=O)c3ccc(F)cc3)c(=O)c2c1-c1ccccc1
",3.95642,0.566004164993,2.261366321478381
"O=C(NNS(=O)(=O)c1ccc2c(c1)CCC2)c1ccc2ccccc2n1
",2.3468,0.693760889944,2.193342104848277
"O=C(Nc1ccncc1)c1ccc2c(c1)COCO2
",2.2004,0.896996195663,2.0768681742937485
"CC[NH+](CC)CC[C@@H]1CCC[C@]1(C#N)NC
",0.58308,0.7060095874860001,5.336293988876257
"CC(C)[C@H]([NH3+])C(=O)N(Cc1cccc(C(F)(F)F)c1)C1CC1
",2.4629,0.89079390831,3.2231280196180516
"CNC(=O)c1c(C)cccc1NC(=O)C1CC=CC1
",2.25932,0.818750221293,2.2870129493300317
"CCN1CC(=O)N(CC(C)(C)C(=O)NN)CC1=O
",-1.3068,0.391688276005,3.10167500046
"C[C@](O)(CNC(=O)N[C@H](c1nccs1)C1CC1)c1cccs1
",2.8626,0.752950591278,3.6453155659549235
"CC(C)C(=O)[C@H](C)c1cc(F)cc(F)c1
",3.2934,0.738006886374,2.794498911616767
"CO[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
",1.3467,0.839305063723,2.3549912901134094
"CCNC(=O)NCCOC(=O)/C=C(/C)c1ccc(F)cc1F
",2.2304,0.481966051604,2.3590802802636794
"C[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(S(C)(=O)=O)CC1
",-0.6461,0.8148739427860001,4.22984179873952
"CC1(C[NH2+]Cc2cnn([C@]3(C)CCS(=O)(=O)C3)c2)Cc2ccccc2C1
",1.2853,0.867175346196,4.311501167451627
"CO[C@H]1CCCN(C(=O)NC[C@H](C)[NH+]2CCC[C@H](C)C2)C1
",0.5101,0.810218393189,4.716461279630152
"COc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1
",-0.0835,0.690973654196,3.5827106783181826
"CCCCNC(=O)[C@@H]1CC[C@@H](C)N(Cc2cncs2)C1
",2.6599,0.8176432428389999,3.207642390995181
"COc1ccc([C@H](O)CNC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
",1.6265,0.814544240589,2.848715768713726
"Cc1cc(N(C)C)ccc1NC(=O)NC[C@@](C)(O)c1ccc(F)cc1
",3.22932,0.767292947098,2.646408605738534
"COCc1nc2ccc(Cl)cc2n1CC(C)C
",3.4921,0.81438067642,2.122412899352831
"Cc1cc(C)c(NNC(=O)C[C@@H](O)c2ccc(Cl)cc2)c(C)c1
",3.83206,0.70637194634,2.6628824043327537
"CCn1cc[nH+]c1C[C@H]1CCC[C@H]([NH3+])C1
",0.6653,0.773940200724,5.444873818540981
"Cc1nn(C)c(C)c1CCC(=O)N(C)CC(C)(C)O
",1.19884,0.882476434163,2.5716329309656487
"CC(C)(C)[NH2+]CC[C@@](C)(O)[C@@H]1CCOC2(CCCC2)C1
",2.2288,0.833511023,5.029003820398161
"CC(C)(CNC(=O)NC1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccccc1)c1ccncc1
",2.4369,0.705886984054,5.1669094120818375
"O=C(Nc1ccc2c(c1)COC2)C(=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21
",3.6081,0.7464095910959999,3.5313970362106204
"Fc1cc(Br)cc(F)c1N=C=S
",3.4616,0.536981731908,3.0102189652539906
"CCCC(=O)N(CCN1CCOCC1)c1nc2c(C)ccc(C)c2s1
",3.3784400000000003,0.775931315224,2.4259632621788096
"O=[N+]([O-])c1cccnc1SC[C@@H]1CCCC[NH2+]1
",1.1978,0.503668265323,4.1765413953030865
"O=C(NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc2ncccc2c1
",3.0133,0.7535588418320001,2.5120936870903883
"COCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)c1C#N
",4.6899,0.5128603764459999,2.4386656711228856
"COc1cccc([C@H](CNC(=O)[C@@H](C)n2cncn2)[NH+]2CCCC2)c1
",0.3839,0.778516897874,4.251711435019253
"Cc1nc(N(C)C)cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)C)[nH+]1
",3.19752,0.7030892298810001,3.7322219042933114
"COc1ccc(C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)s1
",2.891,0.8520545870819999,4.351175660120297
"O=C1c2ccccc2[C@@H](Nc2cccc(C(F)(F)F)c2)N1Cc1ccco1
",5.0651,0.6676524516269999,2.7782649967933435
"CC[C@@H](CCO)[NH2+]Cc1ccc(Cl)c(Cl)c1
",2.2178,0.8130415690430001,3.8603753224914663
"COc1cc(CCC(=O)N2CCCc3cccc(OC(F)F)c32)cc(OC)c1
",4.2172,0.680987396741,2.419005791984961
"COc1ccc(OC)c(CCNC(=O)N(C)[C@@H](C)c2cccnc2)c1
",3.0439,0.829678820956,2.609892109293805
"Cc1cc(C)c(S(=O)(=O)Nn2cnnc2)c(C)c1
",1.13576,0.91484952394,2.7246000413765312
"Cc1n[nH]c2cc(NC(=O)[C@@H]3CCc4[nH]nc(C(F)(F)F)c4C3)ccc12
",3.35682,0.6402601207590001,3.348777449740238
"O=C(Nc1ccccc1)N[C@H]1CCN(C(=O)c2ccc3sncc3c2)C1
",3.3325,0.733016747657,2.7610957182777547
"COc1ccc(NC(=O)NCC2CCN(C(=O)c3ccno3)CC2)cc1OC
",2.3657,0.787567212683,2.3002611985088173
"Cc1cccc(C2=CC[NH+](CCCS(C)(=O)=O)CC2)c1
",1.10172,0.894716842718,4.054763097080026
"Cc1nc2[nH]nc(N)c2c2c1CSC(C)(C)C2
",2.41642,0.7510784676279999,3.3874328666196067
"CCCC(=O)NC[C@@H]1CCC[NH+](Cc2c(Cl)nc3ccccn23)C1
",1.6989,0.840277434197,4.259233471060052
"CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(NC(C)=O)c2)c1
",3.3793,0.819339501671,1.8023083356175051
"Cc1cc(-n2c(C)cc(C(=O)CN3CCC[C@@H](c4[nH]cc[nH+]4)C3)c2C)no1
",2.59506,0.700180409196,3.9362907710191184
"O=C(NCCn1nc(-n2cccn2)ccc1=O)c1cc(Br)ccc1Cl
",2.2749,0.685128807316,2.3799160249090363
"O=C(c1ccccc1)N1CCN(Cn2nc(-c3cccs3)oc2=S)CC1
",3.34959,0.631874985081,2.3201270603138617
"N#C[C@@H]1[C@@H]2CCCC[C@@H]2S[C@H]1NC(=O)CS[C@H]1N=CC(c2ccc(Cl)cc2)=N1
",4.11798,0.7298994785959999,4.786676797330613
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1Nc1ccccc1
",4.8881,0.494279298537,2.0282879079465648
"CCOC[C@]1(O)C[C@H](C)CC(C)(C)C1
",2.6002,0.7564301242,3.6061740485680116
"O=C(CCCn1ccnn1)Nc1cccc(NC(=O)C2CCCCC2)c1
",3.2158,0.785757662745,2.180155197965684
"COC(=O)c1ccc(F)c(F)c1Cl
",2.4048,0.521198728619,2.0742049083798677
"CC[C@H](CNC(=O)c1cccc(-c2nnc(C)o2)c1)c1ccccc1
",3.96862,0.7143791204800001,2.5350216147883096
"C[NH+]1CCCN(c2nc3ccccc3c(=O)n2CC(=O)[O-])CC1
",-2.1288,0.74258105035,4.085089234425737
"CC1(C)CCC(N2CC(=O)N3CCC[C@H]3C2=O)CC1
",1.7884,0.7293931172660001,3.0737145688705816
"Cc1ccc(CCNC(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)cc1
",2.00152,0.6700252599700001,3.967928393392056
"C[C@H](CO)N(C)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
",1.5661,0.8970063430290001,3.0928263456326834
"NNC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1
",-0.4939,0.282032603024,3.0993686741909414
"CCOc1ncccc1CNC(=O)CCn1cc(C)cn1
",1.69172,0.848273745635,2.2561705435090933
"Cc1ccc(C)c(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1
",3.67294,0.6647820240910001,2.939026132564264
"Cc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)o1
",0.72882,0.7462463056659999,3.691479092695564
"Nc1ccccc1OC1CCCCCCC1
",3.7605,0.745994992799,1.821727198752587
"Cc1cccc(N2C[C@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2=O)c1C
",2.05554,0.856728171621,3.634173605992365
"O=C([O-])[C@H]1CC[C@H]2CCCC[C@@H]2[NH+]1[C@@H]1CCCSC1
",0.238,0.808593001173,5.523010814685088
"Cc1cc(C)nc(-n2nc(C)c3c2CC(C)(C)CC3=O)n1
",2.74266,0.80333460349,2.633968316788444
"O=C(Nc1nc2c(s1)CN(C(=O)[C@@H]1CC(=O)N(c3ccccc3)C1)CC2)c1cccs1
",3.3947,0.644843711515,2.8984975437525264
"Cc1ccncc1NC(=O)N[C@H](C)c1nc(-c2cccc(F)c2)no1
",3.46182,0.7415839581029999,2.740811728547788
"CCCc1noc(Cn2cccc2[C@@H](C)[NH2+]CC)n1
",1.5162,0.831376124216,3.93384175803362
"CC(C)NC(=O)c1cc2cccnn2n1
",0.8675,0.801354927923,2.737547404518203
"Cc1noc([C@@H](OC(=O)CC[C@@H]2CCCO2)c2ccccc2)n1
",2.96982,0.75535470918,3.187677124514491
"COc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)c(Cl)c1
",2.9913,0.923977496693,2.7223133145588285
"O/N=C1\Cc2ccccc2[C@H]1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
",1.2434,0.641550107108,4.077635186603533
"O=C(CSc1nnc(-c2ccncc2)s1)Nc1cccc(C(=O)[O-])c1
",1.6944,0.662227626075,2.5482877746381813
"O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OC1(CCCC1)O2
",4.8184,0.7099737348909999,2.8621611146125296
"COC(=O)Nc1cccnc1
",1.2599,0.666308005363,1.757447482699213
"C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)o1)c1ccc(F)c(F)c1
",2.5934,0.902871886426,2.7000726205681307
"Fc1ccc(N2CC[NH+](Cc3ccccn3)CC2)cc1
",1.1258,0.915424302281,3.2339588201632763
"CN(C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O)C1CCOCC1
",0.97,0.85392645013,3.2347410434907315
"COc1ccccc1-n1c(C)nnc1SCC(=O)[O-]
",0.42632,0.753369539683,2.501092775164574
"C[NH2+][C@@H]1CCC[C@H]1CCS(=O)(=O)c1ccc(C)cc1
",1.52072,0.898444908647,3.801229026256823
"COc1ccccc1NC(=S)N1CCN(c2ccc(O)cc2)CC1
",2.9198,0.828694407975,1.915218757167276
"C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@H](C)CCO
",4.5547,0.699066733236,4.1180511641064825
"Cn1ccnc1[C@@H](NC(=O)NC[C@H]1CCCO1)c1ccc(F)cc1
",2.1268,0.884550224233,2.9871190897891484
"COc1cc(C)ccc1OC(=O)Cc1cccc(OCC#N)c1
",3.0541,0.598600061,2.0366498321454323
"CC[C@@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2ccc(F)cc2)C1=O
",3.9451,0.421399262279,2.952188454840352
"Cc1c([C@H](C)[NH2+]C[C@@]2(C)CCCO2)oc2ccccc12
",2.93472,0.922375045349,4.157269921359553
"Cc1ccccc1N[C@H]1c2ncccc2C(=O)N1Cc1ccco1
",3.74972,0.772345953752,2.8115108199643224
"COc1ccc(C2=COC3(CCN(C(=O)c4cccs4)CC3)C2)cc1
",4.1929,0.795849738028,3.0145355505101223
"C[C@H](NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1)[C@@H](C)CO
",1.8596,0.7784058603499999,3.395040420307057
"CN(CCN(C)C1CC[NH+](C)CC1)C(=O)N[C@H](c1nccs1)C1CC1
",0.8445,0.763945387713,4.275841559843254
"Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2cccc(O)c2)cc1
",4.35794,0.665077379089,3.5378151080490534
"CCO[C@@H]1NC(=O)[C@H](OCC)NC1=O
",-1.0424,0.641384537658,4.152851715708837
"Cc1ccc(OC(=O)c2ccc(CCNC(N)=O)cc2)cc1[N+](=O)[O-]
",2.3332200000000003,0.3607694315,2.0249616040696186
"COc1ccc2c(c1)C[C@@H](C(=O)O[C@H](C)[C@@H]1CCOC1)CO2
",2.2145,0.800580751051,3.470105323201299
"CC(=O)N(Cc1ccc(NC(=O)Nc2nc(C3CC3)cs2)cc1)C1CC1
",4.1754,0.76982346273,2.354885548473145
"CCn1c(CCNC(=O)[C@@H]2CCCO2)nc2ccccc21
",1.8939,0.919078379893,2.559420335739926
"COc1ccc([C@H](O)[C@@H](C)c2ccncc2)cc1F
",3.0664,0.908461754041,2.86883163873868
"Cc1ccc(N2C(=O)C[C@@H](C(=O)NCC(N)=O)[C@@H]2c2cccs2)cc1
",1.75222,0.860156894377,3.0653314350192518
"C[C@H](Cn1cc(Cl)cn1)C(=O)NCc1ccccc1
",2.489,0.911773467909,2.473018681110542
"CCCOc1ccc2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)oc2c1
",4.45094,0.659827165168,2.008985864595377
"O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1cccc(S(=O)(=O)N2CCCC2)c1
",4.0914,0.754076385511,2.7115750386589443
"COc1ccccc1N1CCN([C@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)CC1
",3.2727,0.700457054152,2.6055240719833406
"COc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1OC
",3.7853,0.585806546616,2.0091350406957496
"C/[NH+]=C(/NCc1cc(C)oc1C)N[C@H]1CCN(c2ccccc2)C1
",0.92094,0.58603567566,3.4602522628692443
"CC(C)Oc1ccc(NC(=O)NCC(=O)NCc2ccccc2)cc1
",2.9117,0.718183208509,1.7459766966316792
"C=CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl
",3.4989,0.7812522409129999,2.683499982709243
"Cc1ccc2c(C)c(CCC(=O)Nc3ncccc3C)c(=O)oc2c1
",3.68456,0.7175160685709999,2.21944244496785
"CC(C)[NH2+][C@@]1(CO)CS[C@@H](C)C1
",0.2147,0.6841179990780001,5.4165455102504465
"C#CCN(CC#C)C(=O)/C=C/c1c(C)nn(CCCC)c1Cl
",2.75322,0.569596847007,3.0633510494944494
"O=C(CSc1ncccn1)N[C@H]1C[C@H]2CC[C@@H]1C2
",1.8735,0.669623349521,3.941543885686303
"Cc1ccc(S(=O)(=O)Nc2ccccc2/C=C/C(=O)[O-])cc1
",1.55892,0.855928531772,2.3580456774894056
"c1ccc2c(c1)SC[C@H]2Cn1ccc(C[NH2+]C2CC2)n1
",1.9984,0.916750603667,4.158341421721486
"O=C([O-])CCNC(=O)CCc1nc2ccccc2[nH]1
",-0.2483,0.7733651471870001,2.4760258666014394
"C[C@@H](CC(=O)Nc1cccc(OCC#N)c1)CC(C)(C)C
",3.98988,0.830352233776,2.651910254104566
"CN1C(=O)c2ccc(C(=O)Nc3ccc(-n4cccn4)nc3)cc2C1=O
",1.7454,0.7335826949850001,2.2641523584865286
"O=C1N=C2N=NC(c3ccccc3)=C2C(=O)N1
",1.5118,0.7941988362540001,2.9121001768170083
"COc1ccccc1C(=O)c1cccc(OC(C)=O)c1
",2.8515,0.483220099965,1.7103402459408876
"Cc1noc2ncc(NC(=O)c3c[nH]c4nccc(Cl)c34)cc12
",3.31322,0.577991247564,2.750019493253553
"Cc1ccccc1CNC(=O)CCc1ccc2[nH]ccc2c1
",3.72532,0.7182462548549999,1.958980087955988
"Cc1ccsc1CCNC(=O)c1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)no1
",2.32932,0.629676685054,2.461687426319468
"CC[C@H](NCc1ccnc(OC)c1)c1ccc2c(c1)OCCO2
",3.1023,0.876485466944,2.722150536200884
"Cc1cccc([C@H]2CCCN2C(=O)NCCc2ncnn2C)c1C
",2.52114,0.936990315883,2.9014374586197835
"Cc1cc(OCC(=O)NNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1Cl
",3.94892,0.655961328937,2.512992858121205
"COC(=O)c1ccc(OC[C@@H](O)CN2CCO[C@H]3CCCC[C@@H]32)cc1
",1.8563,0.796034772916,3.1604439164768987
"CCN(CC)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
",4.4868,0.678699375707,1.8948111495027542
"CCS(=O)(=O)CCNC(=O)c1sc2cccc(F)c2c1Cl
",2.8583,0.8956646582969999,2.4350452398653677
"CCn1nc(C)cc1C(=O)N(C)CC(C)(C)O
",1.05432,0.865817065904,2.637518679742655
"O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)s1
",4.6027,0.609391656232,2.720296602763096
"c1ccc(-c2nnc(N[C@@H]3CC[NH+](CC4CC4)C3)s2)cc1
",1.6842,0.890046126979,4.166681486768576
"C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NC(=O)Cc2ccc(F)c(F)c2)C1
",1.5728,0.8542163017290001,4.30314591481255
"COc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(OC)cc2OC)c(OC)c1
",4.0303,0.637616009328,3.263718099132663
"O=C(NC1CCCC1)c1cccnc1Sc1ccccc1
",3.9052,0.8996405374330001,1.9371197990922189
"O=S(=O)(Cc1ccccc1Cl)N[C@@H]1C[C@H]1c1ccccc1
",3.3155,0.9016582082,2.7730515115824703
"CCOc1ccc(C2=NC(=O)[C@H]3SC(=S)N(C)C3=N2)cc1OCC
",2.5014,0.748355395801,3.5533948875385377
"O=C1c2ccccc2N[C@@H](C2=C(c3cccs3)N=NC2)N1Cc1ccc2c(c1)OCO2
",4.7479,0.619638029455,3.4778831959264394
"Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3)n2N)cc1
",3.74002,0.499315084657,2.488244678401987
"CCOCCC(=O)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1
",3.3484,0.801830472799,2.807183153249847
"CCn1cc(C(=O)O[C@@H](C)[C@@H]2CCOC2)c(C(C)C)n1
",2.6082,0.775735091777,3.5936473229053765
"CC(=O)N1CCC(CC[NH2+][C@H](c2cccs2)C2CC2)CC1
",2.4112,0.860892958907,3.7413782298130656
"Cc1ccc(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccccc23)cc1C
",5.49074,0.441052370429,2.1495792162758907
"CCc1nnc(NC(=O)NCc2ccccc2Cl)s1
",3.0756,0.899970039889,2.027461764037339
"Cc1ncsc1CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]
",-0.99628,0.7176018886869999,4.445906013385424
"COc1ccc(C2=N[C@H]3C(=N2)C([O-])=NC(=O)N3C)cc1
",0.0467,0.78171905478,3.8227683168602464
"CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccc(O)cc2)NC(=S)N1
",3.13212,0.629743316219,2.6488393620410555
"CN(CC[NH+](C)C)C(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
",0.9513,0.880463883084,3.609071241701701
"CO[C@]1(C)C[C@@H](N(C)C(=O)[C@@H]2CCOc3ccccc32)C1(C)C
",3.2147,0.845931905184,3.8922008598674958
"COc1ccc(C2(C(=O)N3CCC[C@@H](c4ccn[nH]4)C3)CCCC2)cc1
",3.6363,0.889098003405,3.0085884308283632
"CCS(=O)(=O)N1CCC(C(=O)N[C@H](CO)C(=O)[O-])CC1
",-2.7249,0.576472479436,3.0959433946126818
"Cc1ccc(C(=O)Nc2c3c(nn2-c2nc4ccccc4s2)CCC3)cc1
",4.53142,0.5478813048260001,2.2841321935809624
"CCNC(=O)[C@@H]1CCCN(C(=O)Nc2cccc3cccnc23)C1
",2.6148,0.907598372509,2.5161632996585404
"CC(C)CN1CCO[C@@H](CNC(=O)CSc2ncc[nH]2)C1
",0.9748,0.7450051943580001,3.0674166913515286
"Clc1ccccc1O[C@@H]1CCN(Cc2cnc(C3CC3)s2)C1
",4.3272,0.7796500669390001,2.839072341567654
"Cc1cc(C)n(-c2cncc(Oc3ccc(O[C@@H](C)C(N)=O)cc3)n2)n1
",2.32404,0.7299543328479999,2.9062240250827016
"CC/[NH+]=C(/NC[C@@H](C)c1ccsc1)N1CCN(C2CC2)C(=O)C1
",0.2043,0.61208105762,3.932148879396151
"COc1ccc([C@H](O)[C@@H](C)NC(=O)C[C@H]2C=CCC2)cc1
",2.5896,0.7893687471999999,3.2364695797415517
"Cc1ccc(NC(=O)[C@H](C)N2CCN(c3ccccc3F)CC2)c(F)c1
",3.42242,0.8899921937109999,2.3276729186548835
"Cc1sc(Br)cc1S(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
",3.92202,0.8518937999339999,3.4633184337795235
"COc1ccc(CC(=O)N(c2ccc(C#N)cc2)C2CC2)cc1
",3.3049800000000005,0.836448461207,2.047411488950166
"CCN(CCc1ccccc1)c1ccc(C[NH3+])cc1
",2.4975,0.843536006925,2.3703871253426994
"COC(=O)[C@H]1C[C@@H]1C(=O)NC[C@@H](OC)c1cccc(Cl)c1
",1.9528,0.8202104990449999,3.279696446621019
"N#C[C@](CSc1ccncc1)(NC1CC1)C1CC1
",2.59808,0.795616861624,3.3390931575447578
"Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(C)c2ccccc2C1
",1.34444,0.7448620639200001,2.5970087553602887
"CC(C)OC[C@@H](O)c1cc(Br)c2c(c1)OCO2
",2.6362,0.925601244297,3.052733318881028
"Cc1ccc(CN2C[C@@H](C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)CC2=O)cc1
",1.47272,0.7523215599709999,4.0472751203638335
"NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(Cl)cc1F
",2.3298,0.8783114702179999,2.5654716697333644
"CCC[C@@H]1C[NH+](C/C=C/c2ccccc2)C[C@H]1NS(C)(=O)=O
",0.9324,0.795940718256,4.452193518876591
"C[C@@H](NC(=O)c1cccc(-c2ccoc2)c1)c1ncc(-c2ccccc2)o1
",5.0926,0.517682726794,2.747625527401976
"Nc1nc2ccccc2nc1N1CCCC[C@@H]1C(=O)[O-]
",0.3208,0.8642332557119999,3.143153279266261
"Cc1cccc(NC(=O)CN2CC[NH+](Cc3nc(N)c4ccccc4n3)CC2)c1C
",1.16804,0.6004820711159999,3.1786609737042024
"CCOc1ccc(NC(=O)N[C@H](C)c2cnn(CC)c2C)cc1
",3.49282,0.8377686850830001,2.488643805431653
"COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCN1CCOCC1
",-0.378,0.617665812788,2.504226084748243
"O=C(NCCCn1cnc2ccccc21)C(=O)Nc1ccc(-n2cncn2)cc1
",1.7619999999999998,0.388883240266,2.306009174914891
"CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S
",3.51251,0.499136412937,2.41668789624209
"Nc1cc(N2C(=O)c3cccnc3C2=O)ccc1Br
",2.2269,0.647706702425,2.315376664859785
"CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2OC(F)F)NC(=O)N1
",4.5734,0.5687590250069999,2.8930960052909853
"CCCCN(C)C(=O)C(=O)Nc1cc(N2CCCC2=O)ccc1Cl
",2.6638,0.8258345399429999,2.316498538255752
"COc1ccc(C(=O)C[C@H]2S/C(=N\N=C\c3ccccc3O)NC2=O)cc1
",2.5953,0.452453277855,3.2738026591310057
"CCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccncc1
",4.6341,0.435257446468,2.1243916183538047
"CC(=O)CCc1c[nH]c2ccc(Br)cc12
",3.452,0.8870079504989999,2.0792287231995203
"Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1ccsc1
",3.3302400000000003,0.8295625007709999,2.9686186811105437
"CCCN[C@@H](C[NH3+])c1cccc(C2CC2)c1
",1.8466,0.757795390753,3.223488469344613
"Cc1cscc1C(=O)N1C[C@H]2C[NH2+]C[C@@H]2C1
",0.32172,0.767496741142,4.694285597267865
"C[C@@H](NC(=O)Nc1ccccc1N1CCCC1)c1nnc2ccccn12
",3.2122,0.746072287175,2.6609351919619666
"Cc1cccc(NC(=O)c2cc(C(C)C)n3nccc3n2)c1
",3.41342,0.788647176069,2.3134290643827864
"COc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc([O-])c3s2)c(OC)c1
",1.8062,0.618837601439,2.840037708641743
"C[C@H]1CCC[C@@](C[NH3+])([C@]2(O)CCCc3ccccc32)C1
",2.6489,0.8524773017530001,4.1791470384447305
"COc1ccc(-c2nn3c(=O)c4ccccc4nc3s2)cc1
",2.9798,0.565365017682,1.9866637418021436
"CC(=O)O[C@@H]1C(=O)c2c(C)nn(-c3ccccc3)c2CC1(C)C
",2.87742,0.793798089281,3.1071329537833035
"CCN(Cc1ccc(OC)cc1)C(=O)NC1CC[NH+](CC(C)C)CC1
",1.93,0.795500846191,3.2903870603524665
"CC(C)[C@@H](NC(=O)c1ccc([S@](C)=O)cc1)C(=O)N1CCOCC1
",1.0372,0.870817782832,2.9652538419934675
"CCc1ccc(N2C[C@@H](c3nc(-c4ccc(C#N)cn4)no3)CC2=O)cc1
",3.08618,0.701412613871,2.892706547550281
"CC[C@H](C)[C@H](C)[NH2+]Cc1cn2cccc(C)c2n1
",2.14072,0.8645111348350001,4.149789163296063
"CCc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1
",4.23654,0.692880345586,2.6138412512168245
"CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
",3.3498,0.746588976743,3.046192700166001
"CN(C)c1ccccc1CN(CCC(N)=O)c1ccc(F)cc1
",2.7737,0.849602743567,2.174318378743065
"C[C@@H](CCc1ccccc1)NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21
",2.2922,0.719424944734,2.656785807889713
"C[C@H](NC(=O)c1cn(CC(N)=O)nn1)c1ccc(F)cc1Cl
",1.0469,0.868744446531,2.761915658875345
"O=C(NCc1cc(=O)[nH]c2ccccc12)c1cc(Br)c[nH]1
",2.5487,0.680309470731,2.284176697355248
"CC(C)Oc1ccc([C@H]2CC(=O)N=C3C2=C([O-])OC3(C)C)cc1
",2.3094,0.859426634897,3.6092208658712144
"CC[NH+]1CCC(CCNC(=O)N(C)Cc2ccc(OC)c(F)c2)CC1
",1.6806,0.790694864955,3.344709477934884
"O=C(NC[C@H](O)c1ccsc1)Nc1cnn(-c2ncccn2)c1
",1.5789,0.6644908637610001,3.064650651011447
"CCc1cccc(C)c1NC(=O)CSCc1ccc(C)cc1
",4.7377400000000005,0.797562606694,1.856798543290976
"CCc1cc(I)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
",4.0141,0.46512886682,2.015273328654981
"COC1CC[NH+](CC(=O)N(C)CCC[NH3+])CC1
",-2.2295,0.590132639939,4.769102261054958
"Cc1ccc(N2C[C@H](C(=O)NC[C@@](O)(c3ccccc3)C(F)(F)F)CC2=O)cc1C
",3.22264,0.7684801778589999,3.14699370625247
"Cc1ccccc1C(CO)(CO)Cc1nccs1
",1.91662,0.87139265126,2.830029000652548
"COc1ccccc1/C=C/C[NH+](C)C1CCC(OC)CC1
",2.1807,0.870360271845,3.8372697682746053
"CCN(CC)c1ncc(CN2CCN(C(=O)C(=O)N3CCCC3)CC2)s1
",1.2559,0.7294917629719999,2.553957971792144
"[NH3+]C[C@@H]1CC[C@H](C(=O)Nc2ccccc2C(F)(F)F)O1
",1.4334,0.8928512877689999,3.5445740361920888
"N#CCC(=O)c1ccccc1Oc1cc(Cl)cc(Cl)c1
",4.88208,0.723472964188,2.1910861250617693
"C[NH+]1CCC[C@](O)([C@@]2(C[NH3+])COc3ccccc3C2)CC1
",-0.7205,0.703547825297,5.3747674545785795
"Cc1cc(NC(=O)C(=O)NC[C@@H]2CCO[C@@H]2c2ccccc2)n(C)n1
",1.56102,0.833530161471,3.232160622451538
"CCOc1cc2c(cc1OCC)[C@H]([C@H](C)CC)[NH2+]CC2
",2.6907,0.864337747207,3.9687292909373433
"CCSc1nnc(/N=C(\[O-])c2cn(C[C@H]3CCCO3)cc3c(=O)[nH]nc2-3)s1
",1.2573,0.3764758655830001,4.015776961751461
"O=C(CCNc1ncccn1)N1CCN(c2cnccn2)CC1
",0.4174,0.873832642968,2.306958551254377
"CC(C)c1ccc(C[NH+]2CCN(CC(=O)N[C@@H](C)C(=O)N(C)C)CC2)cc1
",0.1034,0.730006860784,3.7420747708031183
"CCN1CC[NH+](C[C@H](C)CNC(=O)NC2(c3ccccc3F)CC2)CC1
",0.9705,0.685931467445,4.076781664703357
"C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)CC(C)C)cc1
",2.9851,0.751003196778,3.3343480738734637
"CCO[C@@H]1C[C@H]([O-])C12CCN(C(=O)c1n[nH]c3ccc(C)cc13)CC2
",1.63142,0.926996076924,4.203853075819435
"O=c1cc(CN(CCC(F)(F)F)C2CCCC2)[nH+]c2sccn12
",2.8721,0.828613819109,3.715489595459041
"C=CCS(=O)(=O)/N=C(\[O-])c1cnn(-c2cccc(Cl)c2)c1
",1.1484,0.47463629893,3.2770828777265986
"COc1cc(OC)c(NC(=O)CC2CCCCC2)cc1F
",3.7518,0.8733892701479999,1.9488350154778007
"C[C@H](NC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Oc2ccccc21)c1ccc2c(c1)OCCO2
",4.7551,0.498892512382,2.960008451301982
"COc1ccc([C@@H]2CCCN2C(=O)Cn2ccc(=O)[nH]c2=O)c(OC)c1
",0.9175,0.869528676744,2.7514998944188456
"CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCSc3ccccc32)C1=O
",2.8773,0.7160216896189999,3.0767159229777645
"OCC1(C[NH2+]Cc2c(F)cccc2Cl)CC1
",1.315,0.814475445789,3.49539008373994
"O=C(CCc1cccc([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1
",4.0087,0.562084942093,1.9623051817713524
"CC[NH2+][C@@H](c1ncc[nH]1)[C@@H]1CCO[C@]2(CCSC2)C1
",1.3364,0.8856482331029999,5.613757881557318
"CC[NH2+][C@H](c1ccc[nH+]c1N)C1(N2CCCC2)CCCC1
",1.1159,0.864514310511,4.968049591729837
"C[C@H](NC(=O)Cc1ccccc1)[C@@H]1CCCO1
",1.9128,0.867582853432,2.598743107213778
"O=S1(=O)COCCN1Cc1cccc(C(F)(F)F)c1F
",1.964,0.788626283587,2.8981132312888747
"Cc1ccccc1-c1noc(-c2cccnc2)n1
",3.10702,0.6780367991740001,1.9064935101718865
"O=C1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(Nc2ccccc2)=C1Cl
",3.197,0.478795525718,2.9103228659678457
"CCO[C@@H]1C[C@H](NC(=O)c2cccc(OC)n2)C12CCCC2
",2.5578,0.906088714922,3.8350426709047696
"NC(=O)C1CCN(C(=O)CNc2cccc(C#Cc3ccccc3)c2)CC1
",2.2222,0.822358935147,2.2165058434948257
"COc1ncccc1COC(=O)c1cc(N)c(C)c(F)c1
",2.47692,0.6907835015420001,2.297309933429517
"COc1ccc([C@H](CNC(=O)c2cc(F)cc(F)c2)N2CCOCC2)cc1
",2.7767,0.8375224933679999,2.52983802376637
"C[C@@H](C(=O)NCc1ccc(N2CCNC(=O)C2)cc1)n1cncn1
",0.0917,0.83348862205,2.8407051056786092
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C2OCCO2)c1
",4.60112,0.6796637101459999,2.3617519973409795
"C[C@H]1Cc2ccccc2N1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
",4.1044,0.607784896778,2.7834828276054195
"COCCOc1ccc(F)cc1NC(=O)N(C)[C@H](C)c1ccco1
",3.6688,0.762607901535,2.7294226716946817
"Cc1cccc(Nc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])n1
",3.21222,0.669149442021,2.353134476230819
"[S-]c1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc(Br)c1
",3.8857,0.385781173434,2.990382930759207
"CC(C)(C)C[NH+]1CCN(Cc2ccccc2-c2ccco2)C[C@@H]1CCO
",2.4442,0.8340747781640001,4.1745711851877685
"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(-c2nnco2)cc1
",4.0808,0.608989512338,2.2382263709605428
"COc1ccc(NC(=O)Cn2ccn(-c3ccc(Cl)cc3)c(=O)c2=O)c(OC)c1
",2.3085,0.6246034412129999,2.1866837249400284
"Fc1cccc([C@@H]2C[NH2+]CC[C@H]2C2CCCCC2)c1
",3.0729,0.833229799064,3.903192933575919
"c1ccc(N2CC[NH2+]CC2)[nH+]c1
",-1.1159,0.591692840722,5.5362146383309145
"Brc1cc(C[NH2+][C@H]2CCc3ccccc32)cs1
",3.2615,0.881382312424,3.8865841142983766
"CC(C)(C)c1csc(C[NH2+]CC[C@@H]2CCCO2)n1
",2.0731,0.834828948374,4.072985465237066
"COc1ccc(OCCC[NH+]2CCC[C@@H]2C(=O)N2CCOCC2)cc1
",0.3702,0.738985570082,3.8795306131014415
"Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)c(Cl)c2)NCc2ccc3c(c2)OCO3)n1
",4.9187400000000014,0.338948401178,2.689652665692717
"O=C(COCc1ccccc1)Nc1ccccc1Cc1ccccc1
",4.4327,0.665356634542,1.6750063297317368
"C[NH+]1CCC[C@@H](N2CCN(C(=O)NCCS(=O)(=O)C(C)(C)C)CC2)C1
",-0.7959999999999999,0.70618043332,4.2426198060599765
"CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(OC)cc5)cnc4c3cc2CO1
",3.8949,0.465654732509,3.237610073764287
"Cc1cc(C)n(C[C@H]2CCCCN2C(=O)[C@@H]2CCCN(C(N)=O)C2)n1
",1.6717400000000002,0.909893283528,3.1807846218324385
"C[C@@H]1S[C@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N(c2ccc(F)cc2)C1=O
",2.7833,0.749661046121,3.7500226334482796
"N#Cc1ccc(CNC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1
",1.0910799999999998,0.902720108512,2.624783153249848
"COc1cc(C=O)cc(Cl)c1OC[C@H](C)C(N)=O
",1.6613,0.8049161012039999,2.7345444584497347
"COc1c(Br)cccc1CNC(=O)N(C)[C@H](C)C1CC1
",3.3976,0.8742195879770001,2.7959445073364364
"COc1cccc(N2C[C@H](C)N(C(=O)Cc3c(C)nc(N)nc3C)CC2=O)c1
",1.49064,0.866646699966,3.0037361900075963
"O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1O
",1.9932,0.502687947156,2.0378236053257157
"CC[C@H](NC(=O)NC[C@@H](C)c1ccc(F)cc1F)c1c(C)nn(C)c1C
",3.86914,0.791189351411,3.308937820174401
"CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(c2c[nH]c3ccc(OC)cc23)CC1
",0.7829,0.661401614154,3.888506216863525
"CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1NC(=O)N1CCOCC1
",-1.1839,0.6909422120659999,4.11353906983312
"Cc1noc(C)c1[C@H](C)[NH2+]Cc1ccc2ccccc2c1
",3.26924,0.784015854439,3.465735922120759
"O=S1(=O)C[C@@H](O)[C@@H]([NH2+]CCCN2CCOCC2)C1
",-2.57,0.570384391208,4.349543498137692
"Cc1c(Cl)cccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O
",2.8416200000000003,0.8176368394210001,2.591337252636128
"O=C(Nc1ccccc1-n1cncn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
",3.4599,0.480415765982,2.2551073915519666
"CC[NH+]1CCC(N(C)Cc2cnc(N)s2)CC1
",0.2243,0.8291191678479999,4.222341581840556
"Cn1c(N)c(-c2csc(N)n2)c(=O)n(C)c1=O
",-0.6281,0.732871505975,2.644211197225172
"CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccs1
",3.5486800000000005,0.7151812734849999,2.556039641652328
"CCOC(=O)[C@@](O)(CC)[C@H](C)c1ccc(F)cc1F
",2.7725,0.83349341818,3.2949728346748195
"O=C(CSC1=NC(=O)/C(=C\c2ccccc2)S1)Nc1ccccc1Br
",4.7913,0.673815175573,2.2834589284843343
"Cc1ccc(OCCCN2C(=O)[C@H](C)CN(C=O)c3ccccc32)c(C)c1
",3.71804,0.561965746028,2.9118025145387585
"CCc1nc(C[NH+]2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)no1
",0.1551,0.529681390217,3.6089804152793175
"CC(C)(O)[C@@H]1CCC[NH+]1Cc1ccccc1
",1.0048,0.791388115073,4.3874855972678635
"C[C@@H]1CN(CC(=O)NCc2ccccn2)c2ccccc2O1
",1.9853,0.942358774088,2.606327149259961
"COc1ccc(CNC(=O)N2CCn3cccc3[C@@H]2C)cc1
",2.7831,0.941383650793,2.630413241292929
"CCCCNC(=O)CSc1nc2ccccc2c2nc3ccccc3n12
",4.0441,0.30701468601,2.113112485415078
"COc1cccc(CNC(=O)c2ccc(-c3ccccc3)cc2)c1O
",3.9978,0.7157365484370001,1.691485851561259
"CC(C)OC(=O)N(CC(=O)[O-])C(C)(C)C
",0.3818,0.698584623583,3.197271164541963
"Cc1ccc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nn1
",3.04532,0.7797645298029999,2.7316962505913214
"Cc1ccc([C@@H](C)Nc2ncc(Cl)cn2)s1
",3.67302,0.882453398614,2.8688884693446135
"CC(=O)[C@@](C#N)(CC[C@H]1CCCO1)c1ccccc1
",2.99618,0.806013849658,3.346221962879948
"COCC(=O)N(CCC(N)=O)c1ccccc1
",0.5414,0.798500551307,1.9664521792219
"CN1CC(=O)N[C@@]12C(=O)Nc1c2ccc(Cl)c1F
",0.6456,0.7400250329960001,4.116105712257633
"Cc1cc(C)nc(N[C@@]2(C(F)(F)F)N=C(O)N(CCc3ccccc3)C2=O)n1
",2.76284,0.8107511228319999,3.2503182079896153
"C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1cn2ccsc2n1
",3.8462,0.687738215041,2.8179626918423786
"CCn1c([C@@H](C)[NH2+][C@@H](C)c2nnc3ccccn23)nc2ccccc21
",2.4845,0.608718483073,3.7825422042500207
"C[C@H]1OCC[C@@H]1C(=O)NC1(C#N)CCSCC1
",1.3169799999999998,0.816008634035,4.01999793452932
"COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N
",4.560980000000002,0.43378167897,2.1812310062011253
"C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)C(=O)[O-]
",3.2418,0.466799385293,2.853071299342705
"C[C@H](O)[C@H](C)Oc1ccc(Br)cc1C=O
",2.4097,0.8569188237209999,3.0814487022619113
"Nc1cc(Br)ccc1NC(=O)C[C@@H]1CCCCO1
",2.929,0.835936499443,2.5313519810741703
"Cc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCCO3)c1
",3.80822,0.850304493248,2.051552172514592
"CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccc(C#N)nc2)C1
",2.76468,0.903382361189,2.837164133024149
"O[C@H](COc1ccc(F)cc1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1
",2.9061,0.636186255914,2.6864583091826653
"C[C@H]([NH2+][C@@H]1CCO[C@]2(CCSC2)C1)c1ccc(S(C)(=O)=O)c(F)c1
",1.9083,0.879888410678,5.159774393326739
"CC(C)Cn1nc(C(=O)N(C)C[C@H](O)C2CC2)c2ccccc2c1=O
",1.8954,0.874419375026,2.9262332663720194
"COC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(N(C)C)cc2)C1
",1.2177,0.918486812752,3.9004900261713296
"O=S(=O)(c1ccccc1F)N1C[C@H](O)[C@H](O)C1
",-0.4482,0.784711616905,2.9120906602818266
"C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1
",3.1406,0.656313166381,2.512418445774225
"CCOC(=O)c1nc(-c2ccccc2)oc1CN1[C@@H](C)COC[C@H]1C
",3.1275,0.766370233731,3.3367283364277025
"CC(=O)c1ccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)cc1
",4.5583,0.26809912147500004,2.288197339103643
"CCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C
",0.70982,0.853690950328,2.4450942328992937
"Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)Nc1ccc2c(c1)COC2
",2.5733200000000003,0.747784569235,3.0036444173727648
"C#CCN(Cc1ccc(OCC)c(OC)c1)[C@H]1CCS(=O)(=O)C1
",1.7162,0.714771225763,2.937763276585501
"CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
",2.5728,0.743762764136,2.526317940042455
"O=C(Nc1cnn(CC(=O)N2CCC[C@H](C(=O)c3cccs3)C2)c1)c1ccc2c(c1)OCO2
",3.0471,0.5540498884839999,2.9674282509328616
"CCCOC/C([O-])=N/S(=O)(=O)c1cccs1
",0.6222,0.435439624863,3.180188685138541
"OCCSc1nc(-c2ccccc2)n[nH]1
",1.5561,0.776061749022,2.3239446572654554
"C=CC(C)(C)c1cc2ccc(OC)c(O)c2oc1=O
",2.9708,0.673872061647,2.8112064095878644
"CN(CCc1ccc(F)cc1)Cc1ccc([S@@](C)=O)cc1
",3.2376,0.80349555906,2.5183594684049826
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1
",2.8526,0.867165970808,1.9120608515612572
"COCc1nn2c(ncc3c(=O)n(Cc4ccccc4)ccc32)c1-c1ccc(F)cc1
",4.045,0.4196357831270001,2.4434098574485503
"CNc1cc(C)ccc1C(=O)NCC[NH+]1CCCC1
",0.44522,0.7362648714579999,3.571189969165543
"CO[C@@]1(C)C[C@H]([NH2+][C@@H](CO)c2ccccc2F)C1(C)C
",1.6261,0.869372026604,4.5524809115891305
"Cc1ccn2c(/N=C(\[O-])c3sc(-c4cnn(C)c4)nc3C)nnc2c1
",1.6417400000000002,0.415912486762,3.4274185167833595
"CCOC(=O)[C@H](C)N1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S
",3.6191,0.35576821531,2.8940400329104907
"C[C@H](OCc1ccccc1)C(=O)NCC(=O)Nc1cccc2ccccc12
",3.4998,0.660734275759,2.2814201570177364
"N#Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1
",2.63728,0.942486169184,1.8675966345522783
"O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1cnc2n(c1=O)CCS2
",4.1561,0.588710342219,2.2912040683468966
"O=C(OC[C@H]1CC1(Cl)Cl)c1ccccc1Cl
",3.6906,0.605765042602,2.64160217238576
"O=[N+]([O-])c1ccc(-n2nncc2-c2ccco2)cc1
",2.4355,0.530051318091,2.394600272195847
"Cc1nn(C)c2ncc(NC(=O)N(C)[C@@H](C)c3ccccc3Cl)cc12
",4.15502,0.7356812542810001,2.8165395913769373
"CC(C)(C)[C@@H](O)Cn1cccn1
",1.2901,0.73050379277,2.969500882327196
"CCCC[C@@H]1NC(=O)N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)C1=O
",1.6015,0.791208876098,3.3289548836408587
"c1ccc2c(c1)ccn2CCNc1ncnc2c1CC[NH2+]CC2
",1.2054,0.770688751465,3.349325726151092
"O[C@]1(c2cccnc2)CCSC1
",1.4061,0.71814261641,3.3985013356239
"CCc1nn(C)cc1CNc1cc2c(cc1Cl)OCO2
",2.9767,0.932059562682,2.5589983864845536
"Cc1nc(-c2ccccc2F)sc1C(=O)NCc1ccc(C(=O)[O-])cc1
",2.55112,0.7478448869930001,2.372164789779782
"CN1CNN=C1[C@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1
",1.2211,0.884571228747,3.4003558174867634
"Nc1nnc(Sc2nc3ccccc3nc2NCc2ccccc2)s1
",3.8268,0.53742738708,2.425926288151695
"O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)N[C@@H]1CCCc2ccccc21
",3.4053,0.474893244257,2.671569116317478
"C[C@H](NC(=O)N1CC[C@@H](C)[C@@H](O)C1)c1nc(C2CCCC2)no1
",2.2005,0.8924842782269999,3.563793252090658
"C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccs1
",3.6646,0.661328838095,1.9995366929602407
"COC(=O)[C@H]1c2ccsc2CCN1C(=O)c1nc2ccccc2s1
",3.2704,0.648886843573,2.9778663096919864
"CN(Cc1ccc(Cl)s1)C(=O)C(=O)Nc1ccccc1N(C)C
",3.0646,0.8510557014579999,2.3910738389079
"CC[C@H](C)N(C)C(=O)Nc1ccc2c(c1)OCCO2
",2.72,0.908476334715,2.5819932336020766
"COc1nc2c(cc1C(=O)N1CCOC[C@H]1CC(=O)N1CCCC1)CCC2
",1.4324,0.8066446897589999,3.0810799203313444
"S=C1SCCN1CN1CCC([NH+]2CCCCC2)CC1
",0.8108,0.7857307208769999,4.273117899568473
"O=c1c2cc(F)ccc2ncn1C[C@@H]1C[NH2+]CCO1
",-0.5022,0.8265123275399999,3.822079566891429
"CCC[C@@]1(C)CCC[NH+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1
",0.9884,0.8434154895,4.513311261895205
"C[C@H]1C[NH+](CCOCCOc2ccc3c(c2)CCC3)C[C@@H](C)O1
",1.2628,0.7768746377019999,4.322970713894065
"CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)ccc1Br
",3.871,0.7340286699609999,1.9619700144571863
"COc1ccc2nc(Nc3ccc(F)c(F)c3F)sc2c1
",4.4658,0.6935723146580001,2.1274973362079184
"O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
",2.2035,0.453092996319,2.752063419916769
"CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc2ccc(F)cc2s1
",3.1505,0.694932117808,2.8341988336930246
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1cc(F)c(Cl)nc1Cl
",3.4082,0.4941631750330001,2.274926586160648
"COc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(s2)CCCC3)cc1
",2.4429,0.878127220015,2.2203769216370777
"Cc1[nH]c2ccccc2c1C1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1
",2.74312,0.854801779375,4.192804742099212
"COCCNC(=O)NCC(=O)c1ccc2c(c1)OCCO2
",0.5861,0.603327688464,2.155040543509092
"Cc1ccc2c(c1)OCCN2C(=O)C1CC1
",2.13042,0.7235279196969999,2.094563859963717
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nc2ccccc2s1
",3.7067,0.724760728081,2.2459340649546267
"Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccncc3)n2)cc1
",3.39974,0.4647069111810001,3.1250851149680674
"COc1cc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(Cl)c1OC
",3.56782,0.651579176885,2.2683158090951903
"CC(C)CC(=O)C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1
",4.285,0.693274972053,2.649789741020188
"COC[C@H](Cc1ccccc1)[NH2+]C[C@]1(O)CCOC1
",-0.0411,0.74944638808,4.056593617891602
"COc1cc(C[NH2+][C@H](C)c2cc3ccccc3o2)cc([N+](=O)[O-])c1O
",2.8798,0.524938674116,3.5453362851179784
"CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(NC)nc(-c4ccncc4)n3)C2)CC1=O
",2.1547,0.818016754221,3.4036066823858087
"Cn1ncc2c3ccccc3n(CCCC(=O)N[C@H]3CCCc4ccccc43)c2c1=O
",3.8622,0.5219079053819999,2.8763852360602176
"O=C(C[C@@H]1C=CCC1)N(Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1
",2.6977,0.763257277606,3.2917036363167904
"COc1cc(OC)c2c(C)c(CC(=O)Nc3cccc([C@@H](C)O)c3)c(=O)oc2c1
",3.35312,0.607641821576,2.7551416462867384
"COCCNC(=O)[C@H]1[NH+]=c2c(NC(=O)Nc3ccccc3)cc(C)cc2=C1c1ccccc1
",0.68302,0.412048658471,3.383194318746627
"CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
",2.9832,0.793741519637,2.5923984889238945
"C[C@H](NC(=O)C(=O)Nc1cccc(Cl)c1F)c1ccccc1Cl
",3.9484,0.791598974452,2.449034052684402
"Cc1nc(C[C@H](NC(=O)c2ccccn2)c2ccc(F)cc2)cc(=O)[nH]1
",2.32622,0.738614067367,2.9250109387613983
"C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2[C@H](O)OC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
",2.9656,0.321908805986,4.991984958566543
"Cc1occc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1C
",3.3484199999999995,0.459761681634,2.5491681652654314
"CCn1c([C@H](C)NC[C@H](c2ccccc2)[NH+](C)C)nc2ccccc21
",2.5926,0.693054354611,3.6321506549542457
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(c2ncnc3ccc(F)cc23)C1
",2.4426,0.92905331477,4.268572025012198
"CC(C)c1ocnc1Cn1c(NC[C@H](C)O)[nH+]c2ccccc21
",2.4078,0.732231783961,4.299395743301476
"CC(C)CCC(=O)NN[C@@H](C(N)=O)c1ccccc1
",1.27,0.655171529483,2.620746689000089
"COc1ccc(Cl)cc1NC(=O)CCCn1nc(-c2ccco2)ccc1=O
",3.5842,0.652601253982,2.198533554245614
"COc1cc(F)cc(CNC(=O)NNC(=O)c2cc3ccccc3o2)c1
",2.7247,0.623097704328,2.196062961397134
"Cc1csc(CNC(=O)c2coc(COc3cccc(C(F)(F)F)c3)n2)n1
",3.96732,0.657657113085,2.484966042809681
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)C2)cc1
",3.3027,0.540167484807,2.6607078880296395
"O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cccc(Br)c1
",3.0767,0.88367662581,2.1054201925542544
"C[C@H](CO)CS(=O)(=O)Cc1cccc(OC(F)F)c1
",1.8312,0.8387136866150001,2.9059040506429703
"CCCNC(=O)NC(=O)CNc1cccc(C(=O)N(C)c2ccccc2)c1
",2.6109,0.6986020583879999,2.0746152330930823
"Cc1nnc(/N=C(\[O-])C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)s1
",0.49612,0.650472826794,3.6018460930494465
"CC(C)N(CC1CC1)C(=O)NC1(CC(=O)[O-])CCC1
",0.8791,0.7880695608470001,3.1684421742937485
"COc1cc(OC)c(NC(=O)[C@@H]2CCCN(C(=O)[C@@H]3C=C(c4ccncc4)N=N3)C2)cc1Cl
",3.8048,0.671049082959,3.610470475009961
"Cc1n[nH]c(C)c1CN[C@@H]1CC[NH+](Cc2ccccc2)C1
",0.97354,0.7775426606,4.215719203890163
"CN(C)S(=O)(=O)c1ccc(OCCn2nnc(-c3ccc(F)cc3)n2)cc1
",1.8085,0.614410337765,2.1758652330930826
"O=C(Cn1nc2n(c1=O)CCCCC2)N1CCC[C@@H]1c1cccc(F)c1
",2.274,0.847376095485,2.8746605603830204
"Cc1ccccc1C(=O)N[C@@H](C(=O)Nn1cnc2ccccc21)C(C)C
",2.86942,0.737130808038,2.634340568812945
"N#C/C(=C/c1ccc(Cl)cc1Cl)c1ccc(F)cn1
",4.59168,0.725589033074,2.37920220912684
"Cc1nc(CCC[S@](=O)[C@@H](C)c2ccccc2)cs1
",3.89402,0.7819313212369999,3.3279604244184084
"Cc1occc1C(=O)Nc1ccc2c(c1)COC2
",2.87052,0.8751358120460001,2.254387319483037
"C[C@@H]1OCC[C@H]1NC(=O)Nc1ccc2c(c1)COC2
",2.0157,0.8611040149570001,3.3032671843251684
"[O-]c1nncn2nc(-c3cccc4ccccc34)cc12
",2.0181,0.528057727051,2.7183585594070827
"CONC(=O)NC[C@@H]1CCO[C@H]1C(C)C
",0.9081,0.69694081934,3.776162923650279
"CCc1ccc(O[C@@H](C)C(=O)N2CCN(CCC#N)CC2)cc1
",2.07418,0.809769571565,2.50157917525414
"COc1cccc2cc([C@@H](C)NC(=O)c3c[nH]c4ccccc4c3=O)oc12
",3.7739,0.561482373819,2.6836885732169207
"COc1cc(Oc2ccc3c(c2)OCCO3)cc(Cl)c1C[NH+]1CCCC1
",3.0908,0.8595203857520001,3.3884452789373443
"Cc1[nH+]ccn1CC1(O)CC[NH+](CC2CCCCC2)CC1
",0.60072,0.854551912568,4.777786873900013
"Cn1cccc1C1=C(C#N)[C@@H](c2c(Cl)cccc2Cl)C(C#N)=C(N)O1
",4.07446,0.830030319,3.4116733706411515
"CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
",3.1316,0.784193259513,3.3682473082287245
"N#Cc1ccsc1N1CC[C@@H](Nc2ccc(N3CCCC3=O)cc2)C1=O
",2.96398,0.8938513056659999,3.171226714229173
"CC(C)c1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
",2.0691,0.861297062712,2.548113738105668
"Cc1noc(C)c1C[C@@H](C)NC(=O)N1CCN(c2cccc(Cl)c2)CC1
",3.40764,0.869951771898,2.722739725820322
"O=C(NC(=S)Nc1cncc(OCc2ccccc2Cl)n1)c1ccccc1
",3.8358,0.615973608157,2.215573890832104
"O=C(c1cc(-c2cccnc2)[nH]n1)N1CCCCC1
",2.0978,0.898266670307,2.179218449019025
"CC(C)N(C(=O)CSc1nnc(-c2cccs2)n1N)C(C)C
",2.4579,0.645690377229,2.5421379725713718
"Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc(Cl)cc2)CC3)no1
",3.5437199999999995,0.706250475235,2.3540564313684906
"CCC[C@H](C)[C@@H](Nc1ccc(Cl)c(Br)c1)C(=O)[O-]
",3.0691,0.859867529154,3.537690047911448
"COC(=O)[C@@H]1[NH+]=c2ccccc2=C1NC(=O)C[NH+]1CCCC[C@@H]1CCO
",-4.0138,0.381876479731,5.443355381822128
"C[C@](NC(=O)c1csc(-c2cccs2)n1)(C(=O)[O-])C1CC1
",1.52,0.913560071415,3.3798891316698314
"Cc1cccc(CNC(=O)N2CCOC[C@H]2C2CC2)n1
",1.71042,0.920568003018,2.9083322266346823
"CC(=O)Nc1cccc([C@@H](C)OC(=O)c2cnc([C@H]3CCCO3)s2)c1
",3.871,0.792775979522,3.2862561804147017
"O=C1CCCc2c1cc(C1CCCC1)c1ccccc21
",5.0164,0.677453365699,2.224919185221946
"O=C(NNC(=O)[C@H]1CC=CCC1)c1ccc2ccccc2n1
",2.3521,0.660341075595,2.710636283875345
"C[C@@H](C(=O)N[C@H](CC(N)=O)C1CCCCC1)n1nnc(-c2ccccc2)n1
",1.8416,0.776510035052,3.2190209259153963
"COc1ccccc1[C@H](NC(=O)N[C@H](C)c1ccc(C)o1)c1nccn1C
",3.47992,0.682569523906,3.1239116667535054
"Cc1noc(C)c1CS[C@@H](C)c1nc(C2CC2)no1
",3.54624,0.813841927668,3.2744028127022204
"C[C@]12C(=O)N(c3ccc(C(=O)NCc4ccc(F)cc4)cc3)C(=O)N1CCC1=c3ccccc3=[NH+][C@@H]12
",0.62,0.544004822549,3.947838070068421
"CC[C@]1(C)OC(=O)N(CCC2=c3ccccc3=[NH+]C2)[C@@]1(C)O
",-0.7294,0.805254714626,4.669134375701496
"COc1ccc(-c2csc(C[C@@H](C)n3cc(Cl)cn3)n2)cc1
",4.4723,0.661153925109,2.8301560984357863
"COc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2n2cccn2)c1F
",2.9445,0.934398998927,3.1128097620262345
"O=c1c([N+](=O)[O-])c(Oc2ccc(OCc3ccccc3)cc2)nc2ccccn12
",3.974,0.352945164033,2.240472613828919
"CC(C)O[C@@H](C[NH3+])c1cccc(Cl)c1
",2.048,0.8223937166230001,3.4153229278665576
"CCN1C(=O)Cc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc21
",3.4095,0.6548886259910001,2.1697843465445352
"C=CCCC[C@@H](C)OC(=O)c1noc2c1CCCC2
",3.455,0.43831934988,3.244728937520799
"O=C1C[C@H](C(=O)Nc2cc(F)ccc2F)[C@@H]2C(=O)N=C(SCc3cccc(Cl)c3)N=C2N1
",3.5371,0.688033122712,3.7650342489308537
"O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccc(Cl)s1
",1.1981,0.875039128312,2.9145151263647904
"Cc1ccc(C)c(OCC(=O)N2CCOC[C@H]2C2CC2)c1
",2.31964,0.854823931329,2.712083588352831
"NC(=O)[C@H]1CCC[C@@H]1NC(=O)NCCCSc1ccc(F)cc1
",2.2611,0.52728391824,2.9913928712247277
"O=C(Nc1cccc(Cl)c1)N(Cc1cccs1)C[C@@H]1CCCO1
",4.6146,0.816944409579,2.595094508646349
"C[NH2+][C@H](CCO)C[NH+](C)Cc1cccc(C)n1
",-1.65108,0.5663146575410001,5.1581202340383205
"Cn1c(-c2nc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cs2)cc2ccccc21
",4.773,0.427259778966,2.465559451070241
"Cc1nn(-c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)c(C)c1C
",2.89976,0.479984799531,2.658330442994602
"CC(C)C[C@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1
",3.2083,0.48164008912,2.67946542833802
"C[C@H]1C[C@@H](NC(=O)c2n[nH]c(C3CC3)c2Cl)CC[NH+]1Cc1ccccc1
",2.3063,0.753903894259,4.445493011759758
"O=C1OC(c2ccccc2F)=N/C1=C\c1cc2ccccc2nc1N1CCOCC1
",3.555,0.482526018763,2.502003753017912
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@H](C)C[C@@H](O)c1ccco1
",4.06082,0.571537609644,3.4043728003567453
"CSCCCSc1nnc([C@@H]2COc3ccccc3O2)n1C
",3.1728,0.587461221366,3.0023942165676543
"CC(C)Cn1cc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cn1
",0.9752,0.8862976175759999,3.139483550258676
"c1[nH]c2c([nH+]1)CCCCCC2
",1.4878,0.587676906818,4.102382154479047
"Cc1cccc(C2=NN(C(=O)[C@@H]3CCCO3)[C@H](c3cccc(F)c3)C2)c1
",3.99082,0.8086864860430001,3.123295842152425
"C[C@@H](COc1ccc(F)c(F)c1)[NH2+]Cc1cc(C#N)ccc1F
",2.50648,0.8874959572159999,3.5026192862008845
"CC(C)N(CC(F)(F)F)C(=O)Cn1cnc2ccccc2c1=O
",2.1958,0.867489571744,2.3103958523783006
"Cc1ccc(C)c(NCC[NH2+][C@H](C)c2ccccc2)c1
",3.03994,0.7666647969220001,3.2155735221812423
"C[NH2+]C1(C(N)=O)CCCCCC1
",-0.2421,0.5720354614190001,3.7917639390302162
"COc1ccc2c(c1)[C@@]1(CCN(C(=O)c3ccc(Cl)cc3)C1)C(=O)N2
",3.0846,0.888178629442,3.13092476696444
"C[S@](=O)c1ccc(C[NH2+]CCOc2cccc3ccccc23)cc1
",2.7196,0.6689539713279999,3.4138462045797056
"CC(C)C[C@H](NC(=O)N(C)CCc1ccccn1)c1cccs1
",4.1144,0.7981032645270001,2.822901542118045
"Cc1ccc(NC(=O)C(=O)N2CCC[C@H]2C[C@@H](C)O)c(Cl)n1
",1.74382,0.659808351702,3.3247127867985964
"COCCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(OC)cc2OC)C1=O
",1.94248,0.574891942589,2.4129393486185897
"O=C(NCc1ccccc1Cl)c1ccc(Cn2cnc3ccccc32)o1
",4.261,0.5511477452260001,2.120102971245036
"N#Cc1cccc(CNc2c(F)cc(Cl)cc2F)c1
",4.10198,0.882830082265,2.123907869504197
"C[C@@H]1CCCCN1C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
",3.9093,0.828011456475,3.228093374818584
"CCCn1c(C)nnc1Sc1ncnc2sc(C)c(C)c12
",3.76926,0.664907329012,2.6292326686720653
"C[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCC[C@@]2(C)CO)CC[NH+]1Cc1ccccc1
",1.4727,0.648875648472,4.815568019100889
"CC[C@@]1(C)CC(=O)NC(=O)[C@H]1c1cccc(C)c1
",2.54142,0.812348064851,3.324798073814116
"O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCCCCC1
",2.0332,0.690374116136,2.3496916423113934
"O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1nc[nH]n1
",2.6844,0.7506114934289999,2.7295596552636803
"C[C@H]1CC[C@H](C(=O)C2([NH+](C)C)CCCCCC2)C[C@@H]1C
",2.8653,0.782858211617,4.530964734432953
"COc1ccc(CNC(=O)Nc2ccc(CC(N)=O)cc2)cc1OC
",2.0533,0.718999376819,1.8029461812315863
"O=C(CCCNc1cnnc2ccccc12)NC1CC1
",2.1005,0.79203043939,2.167722957195151
"O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1
",3.5351,0.561066245692,2.125942787870427
"COc1ccc([C@H](C)N[C@H](C)C(=O)N2CCOCC2)c(F)c1
",1.7322,0.906678967344,2.8522329885640456
"O=C(C1=NO[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12)c1cccs1
",1.7834,0.35222249098,3.4227758843020557
"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1
",4.1682,0.488266333832,2.7116740521454576
"COc1cccc(-c2nnn(Cc3ccccc3F)n2)c1
",2.5361,0.7372240465000001,1.979572245905057
"O=C1C2=C(NC(=S)N[C@@H]2c2ccc(Cl)cc2)c2ccccc21
",3.4664,0.770391162803,2.7743297248094123
"CCSc1nc2n(n1)[C@H](c1cccc(Cl)c1)C(C(N)=O)=C(C)N2
",2.8177,0.823311681572,3.3753947669701163
"C[C@@H]([NH2+]CCCNC(=O)C1CCC1)c1ccc2c(c1)OCCO2
",1.3886,0.754515580444,3.4456351515855013
"O=C(NC1CC[NH+](C2CC2)CC1)c1ccc(COc2ccc(F)cc2)o1
",1.9372,0.833578648941,3.2504977971559685
"CC(C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
",1.5026,0.6412908865829999,1.9323834296439766
"C[C@@H](CNC(=O)OC(C)(C)C)N(C)C(=O)c1nccn2ccnc12
",1.7145,0.927198239584,3.2510504311223936
"CCCCCC[C@H](C)[NH2+][C@@H]1CCOC2(CCOCC2)C1
",2.6369,0.727025166868,4.761166598309906
"CN(Cc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
",3.6063,0.590289661985,2.0443997739736712
"O=C(NCCc1ccc(Cl)cc1)c1ccc(CS[C@@H]2[NH+]=c3cc[nH+]cc3=[NH+]2)cc1
",-1.2424,0.467259135446,4.293690526377235
"Cc1ccc(NC(=O)N(C)C)c(C(=O)N[C@@H](C)CCc2cccn2C)c1
",3.1781200000000003,0.822717201388,2.815182397869476
"C[C@@H]1[NH2+]CC[C@H]1C(=O)NC1(CO)CCCCC1
",-0.2304,0.660235819564,4.444901780683165
"Cc1nn(-c2cccc(C(=O)[O-])c2)c(C)c1Cl
",1.50604,0.818395263129,2.563249524984368
"COc1ccc(CN(C)C[C@H](O)c2ccccc2F)cc1
",2.9997,0.877902072174,2.3071798073880334
"COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCC[C@H]3C)c2)cc1
",3.8288,0.752392065046,2.7713199921587077
"C[C@H](CNc1ccc(C(N)=O)cc1)C(N)=O
",0.3188,0.6826292003509999,2.3936851777524857
"O=C(Cc1ccc(F)cc1F)N1C[C@@H]2CC[NH2+][C@@H]2C1
",0.3014,0.8411327555429999,4.0858245269825115
"O=C(N[C@@H]1CCCC[C@@H]1O)c1cc(N2CCCC2=O)ccc1Cl
",2.5001,0.889612322133,2.8755793801004668
"COc1ccc(NC(C)=O)cc1NC(=O)C[NH+](C)[C@@H](C)C1CC1
",0.9053,0.7096018558120001,3.664516597126618
"CNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2O1
",2.4638,0.522234598268,2.8477933574849104
"CNC(=O)[C@@H]1CCC[NH+]1Cc1ccc2c(c1)CCN2C
",-0.0278,0.8360138482449999,4.422491783707732
"Cc1ccc2c(c1)c1c(n2C[C@H](O)CN2C(=O)CNC2=O)C(=O)CCC1
",1.38142,0.819453511436,3.2198318227644744
"Cc1cc(C(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
",1.48504,0.7476622657790001,4.057541630144948
"Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C
",2.46502,0.813089117343,2.882661413877996
"Cc1ccc(C)c(-n2c(SCc3ccncc3)nc3ccccc3c2=O)c1
",4.68984,0.36752449253,2.0849088020747093
"Cc1nc(-c2ccccc2F)sc1C(=O)Nc1cccc(-n2cccn2)c1
",4.69562,0.535302288822,2.205739571305477
"CCn1nc(C)c2c(C(F)(F)F)cc(-c3cccs3)nc21
",4.50692,0.666628040094,2.4712247875409226
"O=C(Cc1cccc2ccccc12)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
",4.3623,0.504542206044,2.002923528996432
"C#CCN(CC(=O)[O-])C(=O)c1c[nH]c(=O)[nH]1
",-2.4717,0.581309182026,3.6960579565647897
"CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc[nH+]4)CC3)=C2C(=O)OC)cc1
",1.6663,0.678429466378,3.6102621377300133
"COc1cccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)c1
",3.0556,0.8090822690999999,3.700153055110212
"CN1CC2(CCN(Cc3[nH+]ccn3C)CC2)OC1=O
",0.2558,0.788842367047,4.3642263734182345
"N#Cc1ccc(NC(=O)c2ccc(Br)o2)cc1
",3.16608,0.910707958071,1.9268136972251728
"CCOC(=O)c1nn(-c2ccc(C)cc2)c(=N)s1
",1.89839,0.865136504896,2.473151118299608
"Cc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1cccnc1
",2.78402,0.352022537873,2.358765242063937
"CCn1nc(C)c(S(=O)(=O)[N-]c2cc(C)ccc2OC)c1C
",3.23096,0.833382143714,3.2117775944748934
"Cc1ccc(Br)cc1NC(=O)c1cccc(-n2cnnn2)c1
",2.98552,0.7735204665100001,2.0318859945493952
"C[C@@H](NC[C@]1(O)CCc2ccccc21)c1ccc2c(c1)C(C)(C)C(=O)N2
",3.4009,0.7761410207330001,3.4668123437330354
"Cc1cccc([C@H](C)[NH2+][C@@H]2CC(=O)N(C(C)(C)C)C2)c1
",2.0188200000000003,0.904481780931,4.0869580455160985
"CCc1ccc([C@@H](C)N/C(NC[C@@H]2C[NH+](C)CCN2C)=[NH+]\C)cc1
",-1.6157,0.410517034469,4.892690151339644
"O=C(Cc1ccsc1)N1CC[C@@H](c2ccc(F)cc2)C1
",3.4458,0.829423002813,2.5042093172391784
"COc1ccc(CN2C(=O)N(C)C3(CC[NH+](C[C@H]4C=c5ccccc5=[NH+]4)CC3)C2=O)cc1
",-1.9302,0.5725061743600001,4.917516044769772
"CCCCc1[nH]ncc1C(=O)[O-]
",0.1158,0.710189251531,3.179453449519726
"C1=C(c2ccc3c(c2)OCCO3)CC[NH2+]C1
",0.8083,0.768949555476,3.4496513599637164
"CCN(Cc1ccccn1)C(=O)C[C@@H](C)NC(=O)c1ccccc1
",2.6387,0.8481751282800001,2.4338650604297385
"Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1
",2.8268,0.652533151794,1.6880274535482052
"CCC(CC)(/C([O-])=N/S(=O)(=O)c1cccs1)c1ccccc1
",2.9536,0.595730627425,2.9937498389017634
"COCCn1ncc2ccc(NC(=O)c3nc(Cl)ccc3Cl)cc21
",3.6368,0.6829977262170001,2.350473754216262
"CN(C)C(=O)CN(C)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
",1.8692,0.7992762802140001,2.2071852515424655
"O=C([O-])CC1CCN(C(=O)N2CCCC[C@@H]2CCO)CC1
",0.1953,0.823075678155,3.224257512733536
"CSCC[C@H](NC(C)=O)C(N)=O
",-0.2705,0.648064608907,2.585700711731663
"FC(F)(F)C1(C(F)(F)F)N=C(c2ccncc2)OC(N2CCOCC2)=N1
",2.3675,0.700720472567,3.181456412540584
"N/C(=N/OCc1ccon1)c1ccc(Oc2ccc(F)cc2)nc1
",2.8381,0.421538608383,2.6359910457482596
"Cc1ccc(Oc2cc(-n3ncc(C(=O)[O-])c3C)ncn2)cc1
",1.43494,0.7309952877410001,2.649832080666142
"CCSc1ccc(Cc2nnc(NC(=O)c3ccnn3C)o2)cc1
",2.7582,0.688928268322,2.540198021381324
"Nc1nnnn1NCc1c(OCc2ccccc2F)ccc2ccccc12
",2.8703,0.542487284732,2.470662670698782
"C[C@H]1CN(c2ncnc3cc(F)c(F)cc23)C[C@H](c2ccccc2)O1
",3.8744,0.686215780462,3.088080665788484
"CCC(CC)Oc1ccc([C@@]2(C)NC(=O)NC2=O)cc1
",2.3086,0.812157065785,2.8958132719052028
"CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
",3.6981,0.561322895963,1.7171938145793888
"CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F
",1.0468,0.304766651787,3.7757363989943813
"C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)NC1CCCCC1
",1.0976,0.6764489589129999,5.518739209893882
"[NH3+]C[C@@H]1CC[C@H](C(=O)N2CCCc3ccccc32)O1
",0.7553,0.868386543246,3.6604677437657287
"CC[C@H](Sc1nnc2c3ccccc3n(CO)c2n1)C(=O)Nc1ccccc1OC
",3.4473,0.429751367475,2.9460307709205185
"O=C(CCc1ccco1)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F
",2.8249,0.935593561251,3.1323999718164433
"Cc1nnc(N/C(=N/O)c2cccc([N+](=O)[O-])c2)s1
",2.0026200000000003,0.293363366161,2.67940511188446
"C[NH+](C)[C@@H]1CCCN(C(=O)c2c(O)cc(Cl)cc2Cl)C1
",1.4481,0.87560572907,3.852365020156951
"CC(C)c1ccc(CNC(=O)[C@H]2CCCCC[C@@H]2[NH3+])cc1
",2.617,0.820058269992,3.2258388909827325
"O=C(NCc1ccco1)Nc1nc2c(s1)COCC2
",2.1305,0.905395386169,2.593324767700341
"CC(C)[C@@H](NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1cccs1
",4.5055,0.760907775985,2.832074871969344
"Cc1c(CNC(=O)Nc2cnn(C(C)(C)C)c2)oc2ccc(F)cc12
",4.1535199999999985,0.7205066410850001,2.6830973900227963
"CCC[NH+]1CCC(N(C)Cc2cc(C)n(C3CC3)c2C)CC1
",2.32894,0.851890490204,3.934008098674777
"CCCNC(=O)NCc1cccc(S(=O)(=O)NC)c1
",0.8039,0.734072808667,1.9182924346487784
"CCC(=O)N1CC[C@@H](C(=O)O[C@@H](c2ccc(F)c(F)c2)C(C)C)C1
",3.4636,0.7553203940209999,3.0676470856728635
"CC(C)n1nccc1NC(=O)c1cccc(-n2cccc2)c1
",3.507,0.7821269964920001,2.2568662143296145
"C[NH+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1cccnc1
",0.2828,0.7410320944230001,3.396198444209091
"C[C@H](C(=O)N1CCCC[C@@H]1C1OCCO1)c1cccs1
",2.6056,0.857738925245,3.4049372674435965
"COc1cc(C[NH+]2CCC[C@@H](OC)C2)cc(OC)c1OC
",0.9061,0.859757578747,4.088888434659394
"O=S(=O)(c1cccc(Cl)c1F)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
",3.5195,0.7854294829430001,2.8114686883669044
"CCc1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1[N+](=O)[O-]
",3.2686,0.365282041114,2.051414104848277
"CCOc1ccc(NC(=O)O[C@H](C)CC)cc1
",3.4323,0.835304789659,2.1900118786191616
"COc1ccc(-c2cnc(CCC(=O)NC3[C@H](C)CCC[C@H]3C)o2)cc1
",4.2237,0.807756462318,3.0792449897615715
"O=C(NCc1ccnc(OCC(F)F)c1)N[C@H]1CC=CCC1
",2.6334,0.79131247912,3.1567297248094124
"CCc1nn(C)c(N2CCC[C@@H](c3nnc4n3CCC4)C2)c1[N+](=O)[O-]
",1.8124,0.6237115073780001,3.3577748921447546
"CCN(C[C@@H](C)C#N)C(=O)CSc1nncn1-c1ccc(C)cc1C
",2.98442,0.7050972494869999,3.0214365813434934
"O=C(CSCc1nc(-c2ccc(Cl)cc2)no1)N1CCCc2ccccc21
",4.6026,0.5992211725450001,2.2519390095498033
"COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C(C)C)cc2)c1
",3.6845,0.7838080633969999,2.712603714229173
"CC(C)C[NH+]1CCC([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1
",2.6427,0.8183819210079999,3.790215646143993
"COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc12
",3.3105,0.527575493756,3.0479208328771943
"CCOc1cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)nc(C)n1
",2.67692,0.905142616501,2.2031394686736387
"COc1c(C)c[nH+]c(CC2(c3ccccc3)C[NH2+]C2)c1C
",1.18364,0.910883475049,4.063170869454334
"C[C@H](Oc1cccc(Br)c1)C(=O)N[C@H]1CCS(=O)(=O)C1
",1.5197,0.8900584926189999,2.897520609618661
"C[NH2+][C@H](c1ccccc1Cl)[C@@H]1CCOC2(CCOCC2)C1
",2.5501,0.929169281122,4.550746864973457
"C[C@H]1OCC[C@@H]1C(=O)NCCc1c(F)cccc1Cl
",2.5628,0.921283385048,3.138836863702396
"Cc1noc(C)c1CCCNC(=O)Nc1cc(-n2cnnn2)ccc1F
",2.16054,0.654825460149,2.4959089073430794
"CCC(=O)N1CCC([NH+](C)C[C@H](C)Cc2ccc(OC)cc2)CC1
",1.7895,0.8312819101700001,3.7971143575972657
"NS(=O)(=O)c1ccc(CCNCc2ccccc2-n2cccn2)cc1
",1.852,0.6364901136119999,2.119241620792028
"O=Cc1ccc(OCc2ccc(S(=O)(=O)C(F)F)cc2)cc1
",3.0744,0.756352200886,2.02347947320189
"CC[C@](C)([NH2+]C[C@H]1Cc2ccccc2S1)C(=O)[O-]
",0.1854,0.84728815162,4.625736855603755
"Cc1cc(C)n(-c2ccc(SCc3cc(F)cc4c3OCOC4)nn2)n1
",3.57704,0.63660079952,2.805578412540584
"Cc1ccccc1C(=O)N[C@H](C(=O)NC[C@H]1Cc2ccccc21)C(C)C
",3.20552,0.8277679018080001,2.7693322594337726
"N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1
",3.02978,0.454484188516,2.533091767462261
"CC1(C)CCCC[C@H]1[NH2+][C@H]1CCc2cc(N)ccc21
",2.7883,0.783244654825,4.243196321854306
"CN(C)C(=O)Cc1nc(C[NH+](C)CC(=O)[O-])cs1
",-2.4616,0.658043199706,4.519573304603581
"CC(C)NC(=O)c1cc(=O)c(OCc2ccccc2Cl)c[nH]1
",2.7455,0.8848298022519999,2.2184741768588867
"CC(C)(C)[C@@H]1OCC[C@@H]1CNC(=O)NC[C@@H]1CCC[C@H](O)C1
",2.2879,0.747051145998,3.8771178903027073
"CC1=C(c2ccccc2)C(=O)O[C@@H]2C[C@@H](Cl)CC[C@@H]12
",3.793,0.558732767058,3.669855085363235
"Cn1cc(CCC(=O)Nc2cc(Br)cc(Cl)c2O)cn1
",3.1129,0.814682636302,2.333522228957872
"Cc1ccc(C)n1-c1ccsc1C(=O)Nc1cccc(C(=O)N(C)C)c1
",4.10974,0.7259420438959999,2.3359660279251995
"CCc1cccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c1
",3.5829,0.8995134398319999,3.6900961149596494
"CCc1ccc([C@H](C)NC(=O)C(=O)Nc2cccc(CC)c2)cc1
",3.6273,0.8039252488519999,2.289212109122925
"COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CC3=CCCCC3)C2)cc1Cl
",5.1964,0.595795519942,2.807797464173669
"O=C(CNC(=O)N1CCC[C@H]1c1ccccc1Cl)NCc1ccco1
",3.0959,0.84816204118,2.6139523840190773
"O=C(NC1CCCC1)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1
",3.5375,0.655186839449,2.558329550032699
"CC(C)CSc1ccc(N)c(N)n1
",1.9941,0.731055186956,2.6772604093494845
"CC(=O)/C=C(/C)NCC(=O)[O-]
",-1.1813,0.548077744621,3.5540173692642627
"CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccccc1F
",4.2817,0.547718133172,3.0057202710783653
"Cc1ccc(N2CCN(/N=C\c3ccc(C)o3)CC2)cc1
",3.05254,0.802145341813,2.2515492950853844
"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC[S@](=O)C(C)(C)C1
",2.8669,0.8409910185680001,3.409058761874043
"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)N[C@@H]1C=C[C@H](CO)C1
",0.7041,0.588170291736,5.020785868888327
"COc1cc(/C=N\NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc(OC)c1OC
",2.0431,0.475113552482,3.015753100028583
"CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1ccc(-n2cccn2)cc1C
",0.11152,0.86318521016,3.7454331079111194
"Cc1c([N+](=O)[O-])cc(C(=O)Nc2cc(F)ccc2Cl)cc1[N+](=O)[O-]
",3.85622,0.640455089338,2.1171948232207867
"CC(NCCC[NH+]1CCCCCC1)=C1C(=O)NC(=S)NC1=O
",-0.7701,0.24234135402,4.017327823687997
"Cn1ccnc1COC(=O)Cc1cn(C)c2ccccc12
",2.1977,0.6916886083630001,2.2825843896629383
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
",2.2807,0.624353824736,3.728726608784591
"CC(C)c1nc(NC(=O)c2cc(C#N)cn2C)n(C)n1
",1.40098,0.923858238328,2.961415795391437
"Cc1nc(CNC(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)c(C)s1
",1.62364,0.8826763706209999,4.260800671117143
"Cc1ccc(/C=N/NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1
",2.32252,0.517476293298,2.332006394189051
"COc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1OC
",3.8482,0.881535159166,2.07456337640372
"CC[C@@H](c1ccccc1)[NH+](CC[NH3+])C(C)C
",0.6729,0.72180176603,4.705082450414718
"C[C@H]1CCCC[C@H]1NC(=O)c1ccc2c([O-])[nH]c(=S)nc2c1
",2.67449,0.831394093241,3.5275763599995886
"CCn1c(COc2cc(OC)ccc2C=O)nc2cc(F)ccc21
",3.5954,0.632695271104,2.2133764691483897
"Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1C
",4.61174,0.6409590415640001,2.1826716805267985
"O=C(NCc1ccco1)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",0.7776,0.809304740089,3.3047938079992285
"Cc1ccc(C(=O)N(CC(=O)Nc2nccs2)CC(C)C)cc1[N+](=O)[O-]
",3.09662,0.582942397005,2.327175101598005
"CC[NH+](CC(=O)[O-])[C@H]1CCN(C)C1
",-2.6548,0.548975263932,5.424196652148138
"O=C(c1cc2occc2[nH]1)N1CCc2c([nH]c3ccccc23)C1
",3.4407,0.553701967408,2.5997985965032453
"Cc1noc(Cc2ccc(NC(=O)C3CC3)cc2)n1
",2.31732,0.913537585259,1.95626945634503
"CCOc1ccc([C@H]2CCC[NH+]2Cc2coc(-c3cccc(F)c3)n2)cc1
",3.7994,0.6985023546060001,3.96129716360176
"CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccnn1C(C)C)n2CC(=O)OC
",2.793,0.588178318691,2.6480122783904747
"CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1ccccc1
",4.0859,0.76268754507,3.127972660860354
"CCOCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O
",1.0849,0.6491163915429999,2.445129073663246
"c1cn2c(C[NH2+][C@@H]3CCCC[C@H]3OC3CCCC3)cnc2cn1
",2.0631,0.922808564344,4.275129068806408
"CCCCC(=O)N1C[C@@H](C)C[C@H](C)C1
",2.6811,0.678099507497,2.698990986963897
"O=C1OCCN1c1ccc(C(=O)N(CC2CCC2)c2ccccc2)cc1
",4.0901,0.785526572833,2.209385181771353
"Cc1c([C@@H](C)[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cccc1[N+](=O)[O-]
",2.23422,0.634822262805,3.867955592672175
"Cc1ccc(N)c(N2C[C@@H]3CCC[NH+]3C[C@@H]2C)c1
",0.8330200000000001,0.7313212908910001,4.813535594979953
"C[S@](=O)c1ccc(CNC(=O)N2CCCC2(C)C)cc1
",2.508,0.929753240083,3.0154843208562507
"CC(=O)NC[C@@H]1CCCN(C(=O)NC[C@@H]2CCC(C)(C)c3ccccc32)C1
",3.3993,0.835126595371,3.2502924359842766
"C[C@H](CCc1ccccc1)CC(=O)NC1CC[NH+](C)CC1
",1.4387,0.824481821861,3.6091174605822967
"CCOc1ccccc1C(=O)N[C@@H](C)c1ccccc1Br
",4.3388,0.836523717551,2.173749820425844
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2cccc(C(N)=O)c2)c(C)c1
",2.3443400000000003,0.810013713542,2.550546626317086
"O=C(Cc1ccc(Br)cc1)N/N=C/c1ccccc1O
",2.8475,0.662792169244,1.9540939330432607
"CCNc1nc(C)cc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)n1
",2.1964200000000003,0.8188302171170001,2.1517539906217653
"COc1cccc2c1OC[C@H](NC(=O)Nc1c(C)cccc1C(C)C)C2
",4.25222,0.827814861922,2.769128134671744
"COC(=O)c1cccc(N2CCOC3(CCCC3)C2)n1
",2.0176,0.7772954112980001,2.9860268238704784
"Cc1cc(C)cc(C[NH2+]Cc2ccccc2C[NH+](C)C)c1
",1.21154,0.80530856684,3.8724013779289104
"CC(C)c1cc(C(=O)N2CC[C@H]2c2nc(-c3cccnc3)no2)on1
",2.8302,0.7154935108220001,3.095983153249848
"C[C@@H]1COC2(CCN(C(=O)c3ccnc(OC(C)(C)C)c3)CC2)O1
",2.6265,0.8292720886139999,3.6479209205704124
"CC[C@](C)([NH3+])c1nc(C2CCC(C)(C)CC2)no1
",2.6205,0.8960823125,3.9331338815266577
"CCC(=O)N1CCN(c2ccccc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
",4.2902,0.7568435183419999,3.4835720228267903
"O=C1C[C@@H]([C@H]2CCCCC2=[N+]2CCCCC2)C(=O)N1c1ccc(N2CCOCC2)cc1
",3.2303,0.543627716304,3.5686617891736634
"C1CCC[NH+](C[C@H]2CCC[NH2+]2)CC1
",-0.8289,0.585212629215,5.995857613827593
"C[C@H](CC#N)Sc1ccccc1NC(=O)N1CCC[C@H]1c1ccc(F)cc1
",5.58898,0.667714640579,3.093519027813498
"Cc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1
",3.67002,0.829800343751,1.87738839760676
"C[C@@H]1CN(CCCNC(=O)C(=O)Nc2cccc(Cl)c2)C[C@@H](C)O1
",1.894,0.63006869458,2.8397850809038085
"CCN(C(=O)N(C)C)c1cccc(N)c1
",1.7767,0.756810660904,2.2828492726500698
"CS[C@H]1CCCC[NH+](Cc2ccc(N(C)CCC#N)cc2)C1
",2.33688,0.874449962904,4.43342091866673
"c1cncc(-c2nc(NCCCOC3CCOCC3)c3ccccc3n2)c1
",3.6894,0.627269975202,2.3584866455987044
"CCOc1ccc(-c2nnc(NC(=O)c3cccs3)o2)cc1
",3.4491,0.76350761127,2.0533286456482944
"NC(=O)c1ccc(NC(=O)C[C@@H]2OCCN(N)C2=O)cc1
",-0.7848,0.5176707581710001,2.860973481802457
"Cc1ccc2c(c1)C1(OCCO1)C(=O)N2S(=O)(=O)c1ccc(F)cc1
",2.06922,0.8203367156010001,2.9716070543487483
"O=c1cc(N2CC[NH2+]CC2)cnn1Cc1csc(-c2ccccc2)n1
",0.7985,0.7647782973980001,3.2354173484427537
"COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
",4.7214,0.5223073545310001,2.6921966246786813
"N#Cc1ccc(N2CCO[C@H](c3ccccc3Br)C2)cc1C(F)(F)F
",4.91748,0.674172873421,2.9297580433597386
"Cc1cc(C(=O)N2CCC[NH+](Cc3cnn(C)c3)CC2)n(C)n1
",-0.60698,0.856215528771,4.11298816933698
"Cc1cc(C)nc(SCc2nc3cc(NC(=S)NC(C)C)ccc3n2C)n1
",3.96724,0.368347804015,2.5178502695303298
"CCOc1cc(CNC(=O)N[C@@H](C)c2ccc(C)o2)ccn1
",2.94212,0.852080861541,2.7303447903889944
"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccccc1-c1ccccc1
",4.33792,0.363429373051,2.0480130511074957
"Cc1nc(CN(C)C(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)no1
",0.67092,0.735083306205,3.4189443823547325
"CCOc1ccccc1C(=O)Oc1ccccc1
",3.3045,0.59855884668,1.4779322898972411
"Cc1cc(CNc2ccc(C(=O)NCc3ccccc3F)cc2)no1
",3.66422,0.699776293723,1.9782781592535643
"COc1ccc(Cl)cc1CNC(=O)C(=O)Nc1cc(F)cc(F)c1
",2.8817,0.823050852429,2.0121076291648428
"CCCC(=O)Nc1cccc(C(=O)N[C@@H](C(=O)[O-])C2=C(C)N=N[C@@H]2C)c1
",1.4018,0.773348962,3.696316123842565
"COCCNC(=O)Cn1c(C(F)(F)F)nc2ccccc21
",1.8177,0.863009946266,2.109014177461347
"CCN1CCO[C@@H]([C@@H](CCCS(C)(=O)=O)[NH2+]C)C1
",-0.9063,0.687340388865,4.293619109920867
"CCn1c(C)cc(C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)c1C
",0.88754,0.857847277673,3.2121645480197185
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)C[NH2+]C1CCCC1
",-1.5207,0.700931511952,4.941753163296061
"CC[NH+](CC1CCC(C[NH3+])CC1)CC1CC1
",0.3495,0.669768142085,4.912088469344614
"COC(=O)c1ccc(N2CCN(Cc3cnc4cnccn34)[C@H](C)C2)cc1
",2.2266,0.662630203481,2.9834237073135945
"CCOc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2CO)c(C)c1
",3.06632,0.7734615399160001,2.7753773525554197
"O=C(NCc1cccnc1-n1cccn1)c1ccsc1
",2.2588,0.800878385837,2.3073788983901338
"COc1ccc(-n2cccc2C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1
",4.46932,0.539725832149,2.291725732252233
"Cc1cc(S(=O)(=O)NCc2cccs2)c(C)cc1Br
",3.60594,0.882677082246,2.208651606246409
"Cc1nn(-c2ccccc2)c(C)c1CN1CCN(c2cccc[nH+]2)CC1
",2.62544,0.7251618544699999,2.974239408492
"O=C(Cc1ccccc1)OCC[NH+]1CC[C@@H]2OCCC[C@@H]2C1
",0.8561,0.83306703437,4.240663936895297
"CC[C@](O)(c1ccccc1)[C@]1(C[NH3+])CCC[C@H](C)C1
",2.7226,0.856727426947,4.163406609310984
"C=CCn1c(C)cc(C2=NN=C(Nc3ccccc3)SC2)c1C
",4.2099400000000005,0.822062273273,2.7060558568899165
"Cc1nc2c(cc(O[C@H](C)[C@@H](C)O)c3ccsc32)s1
",3.96752,0.76687563603,3.5164528288693035
"O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)NC1CCSCC1
",3.2216,0.770140950976,2.9725086209473552
"CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1cnccn1
",3.8398,0.634358845334,2.3542754373094965
"COc1cc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2C)cc(OC)c1OC
",3.2849,0.669827132289,2.4923168142288734
"O=C(NCCC[NH+]1CCCC1)c1cc2c(F)cccc2s1
",1.839,0.817566549715,3.5452249571282604
"C[C@]1(CNC(=O)NCC(=O)NCc2ccco2)CCCc2ccccc21
",2.4892,0.743607894096,2.9633184065368656
"C/C(=C\CC[NH2+]C1CC1)C1CCC(C)CC1
",2.8749,0.539769314623,3.8375853984252566
"O=[N+]([O-])c1ncccc1OS(=O)(=O)Cc1cccc(F)c1
",2.0377,0.477895655136,2.4212019758698347
"CCOC(=O)C(C=N)C(=O)OCC
",0.37837,0.391619316528,2.8180976685608616
"CC(C)CC[C@@]1(CC(=O)[O-])CCOC(C)(C)C1
",2.138,0.743318642469,3.818043498913761
"CC[C@H](c1ccncc1)N(C)C(=O)c1cc(C)c2c(=O)[nH]c([O-])nc2n1
",1.31842,0.7655270636079999,3.7065883296137887
"C[C@H]1CCCC[NH+]1CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1Cl
",3.6141,0.794009151316,4.109188950292287
"O=[N+]([O-])c1ccc(Cl)nc1Sc1ccncc1
",3.1894,0.478084481446,2.53181850491748
"CC(C)NC(=O)NNC(=O)c1cccnc1OCC(F)F
",1.0779,0.7190962130349999,2.4772565758977567
"COc1ccccc1C(=O)Oc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O
",3.6392,0.451736353644,2.6147220301771483
"CCC[NH2+]Cc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1
",1.9127,0.840475812145,3.9982240711571233
"COc1cccc([C@@H](CO)NC(=O)[C@H]2CC=CCC2)c1
",2.2011,0.8122796466600001,2.946552512452669
"CC1(C)C[NH+]=C(N2CCN(Cc3noc(C4CC4)n3)CC2)S1
",0.0266,0.870964108615,3.5802090714724715
"CCCc1cc(NC(=O)c2ccc(OC(C)C)nc2)n(C)n1
",2.8071,0.884837564013,2.3910608098979798
"CS[C@@H]1CC[C@H](NC(=O)C(=O)N2CCc3ccc(C)cc32)C1
",2.28442,0.852854057323,3.380148320297355
"O=C(NCC1CCC(C(=O)Nc2ccccc2)CC1)c1cc(-c2ccccc2)nc2ncccc12
",5.4717,0.384582931222,2.2490580508401106
"Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)[O-])cc3C[C@H]2C)cc1
",1.49842,0.862543068557,2.937456030706379
"Cc1ccc([C@H](C)NCCc2nncn2C2CC2)cc1[N+](=O)[O-]
",2.72292,0.6238733162610001,2.9939115938931917
"COc1cccc(CN2CCC(=O)N3CCC[C@H]3C2=O)c1
",1.4185,0.8536819521690001,2.5563274605822968
"CCOc1ccccc1NC(=S)Nc1cc(C)n[nH]1
",2.92572,0.742892775689,2.5125797127552865
"CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(OC)cc2)C1=O
",4.4997,0.5465919940990001,2.050514074746524
"Cc1nc([S-])sc1CC(=O)N[C@H](C)Cc1cccs1
",2.70872,0.85942460589,3.5618306791753707
"CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1
",3.3309,0.594043168373,2.278364539598732
"Cc1cc(NC(=O)N2C[C@H](C)CC[C@@H]2C)ccc1Oc1cccnc1
",4.83462,0.8327271301289999,2.9223266029499118
"Clc1ccc([C@H]2NN=C(c3ccccc3)S2)c(Cl)c1
",4.6902,0.8314763179699999,2.877381664793525
"Cc1ccccc1CC(=O)C(C)(C)[NH+](C)C
",1.02972,0.815024420246,3.132495728095585
"Cn1c(=O)c(-c2ccc(C(=O)NC3CCCCCC3)cc2)nc2ccccc21
",4.0531,0.676867165531,2.019663954919072
"C=CC[NH+](CC(=O)[O-])Cc1cccc([N+](=O)[O-])c1C
",-0.77598,0.415704940041,4.455649752000437
"Cc1sc(-c2ccco2)nc1C(=O)Nc1ccc2c(C)n[nH]c2c1
",4.1485400000000014,0.564989949471,2.5975632387726275
"CC[C@@H](C(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12)c1ccccc1
",4.39522,0.641738836868,2.609531295894085
"C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)Nc1cccc([N+](=O)[O-])c1
",3.1072,0.422493876186,2.5659424655463483
"O=C(NCCOc1ncccc1Cl)c1c(O)cccc1O
",1.955,0.7384708416,2.2555812997020506
"Cc1nc(-c2cccc(NC(=O)[C@H]3C[C@H]4CC[C@@H]3O4)c2)oc1C
",3.46444,0.922007635375,4.114108211557257
"CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCC(=O)NCCc1ccco1
",1.5537,0.652834593278,3.0985790946077763
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
",3.22682,0.388793276951,2.2739273294414857
"Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c(C)s2)sc1C
",2.92416,0.660872377372,3.746179403133567
"O=C([O-])Cn1cnc2ccc(C(=O)[O-])cc21
",-1.8503,0.6391248177009999,3.2971037201035767
"CC[C@H](Cc1ccccc1)NC(=O)c1cc(S(N)(=O)=O)oc1C
",1.98652,0.8461379111499999,2.78756592081627
"C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1ccc(C#CCN)s1
",1.367,0.8058431770129999,3.4830730500440086
"c1nc(N2CCCC3(C2)OCCO3)c2cn[nH]c2n1
",0.6962,0.828128601422,3.429345536711083
"CCn1ccnc(N[C@H](C)CCC[NH3+])c1=O
",0.0857,0.7395362709550001,3.6573718259879713
"COc1cc(C=O)c(Br)c(Br)c1OC
",3.0413,0.7929808817239999,2.4380419162534697
"O=C(/C=C/c1ccncc1)NCCc1nc2ccc(F)cc2[nH]1
",2.4691,0.7107409760789999,2.315447465281526
"CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H](CC)n1cccn1)CC2
",1.8699,0.877348700949,4.091821955732149
"O=C(NCCn1ccc2ccccc21)[C@@H]1CCCN(c2ncccn2)C1
",2.4641,0.768069579987,2.6855833096337687
"CN1C(=O)NC2(CCN(C(=O)CCCc3nc4cc(Cl)ccc4n3C)CC2)C1=O
",2.0922,0.774625041007,3.079832949705541
"CC1=C(C(=O)OC(C)C)[C@H](C)N=C1C(=O)Nc1ccc(C)cc1
",3.04472,0.8587233782539999,3.0209170374415795
"CC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)cc1
",3.5088,0.6333103411959999,3.0938391077335776
"CCCN(Cc1ccc(C#N)cc1)C(=O)c1cccc2[nH]ccc12
",4.09198,0.741365534629,2.153812068204065
"CCOC(=O)[C@H]1CCCCN1Cc1cnc(NN)s1
",1.3463,0.487713531899,2.9881827836746453
"Cc1cc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccccc34)CC2)nc2ccccc12
",1.22062,0.546676118615,3.898229623551448
"Cc1cc2ncn(CC(=O)Nc3ccc(F)c(Cl)c3)c2cc1C
",4.08434,0.756377576289,2.0783645325892195
"CC(C)C[C@H](C[NH3+])C(=O)N[C@H]1CCCS(=O)(=O)C1
",-0.416,0.741972324736,3.870349663296063
"COc1cc(C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)ccc1OC(F)F
",2.8202,0.729265179629,3.3432383138934334
"Cc1ncc([C@@H](C)[NH2+]C2CCN(C(=O)OC(C)(C)C)CC2)s1
",2.47542,0.927401997853,3.9179702742599614
"CN(C)c1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2cc[nH+]cc2)cc1
",0.7327,0.6770253290420001,4.815036550186901
"Cc1cc(SCC(=O)[O-])nc(-c2ccccc2)n1
",1.2940200000000002,0.618210509365,2.5468832992950823
"CCCCc1noc(CSc2nnc(-c3ccc(Cl)cc3)n2C)n1
",4.1534,0.564359394844,2.2961846434549003
"O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)[C@@H]1COCCO1
",1.5584,0.8914972333769999,3.222874071157124
"Cn1cc(C(=O)Nc2ccc(-c3nnn[n-]3)cc2)c(C(C)(C)C)n1
",1.7791,0.79375836507,3.330165754621476
"COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C[C@H]1C
",2.423,0.784109189128,2.9909181049890634
"N#Cc1cc(NC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)ccc1F
",4.31308,0.457163444259,2.5328558176977443
"O=C1C[C@H](C(=O)[O-])c2c(nc(N3CCSCC3)[nH]c2=O)N1
",-1.5012,0.722454976362,3.9397938882224537
"C[NH+](C)Cc1cccc(CNC(=O)NNC(=O)c2ccc(C#N)cc2)c1
",0.34698,0.597600936015,2.852322850896749
"CCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(C3=COCCO3)o2)cc1
",1.3896,0.8076705459450001,2.7268403002744734
"COc1ccc(C)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C(N)=O
",3.1619200000000003,0.81376476721,2.347667655512291
"CCOC[C@@H]1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1
",1.5161,0.924188945942,2.7928593951390823
"ClCCNc1ccc2[n+](n1)CCN2
",0.4453,0.5601976224149999,4.085067685231499
"Cc1ccc2nsnc2c1NC(=O)CN1CC[NH+](CCOC(C)C)CC1
",0.56372,0.751055454556,3.65303946867364
"C[C@H](CNC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccccc1
",2.787,0.90587560598,2.556244266517768
"C[C@@H](C(=O)N1CCc2ccc(Cl)cc2C1)n1nnc(-c2ccccc2)n1
",3.1394,0.703392480688,2.76581132961379
"CCc1cc(N2CCCSCC2)nc(-c2ccncc2)n1
",3.0443,0.861407168796,2.4886880373056184
"Cc1ccc(CN2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1
",0.12212,0.7153449011830001,3.7422223806139625
"C[C@@H]1CN(Cc2c[nH]c[nH+]2)[C@@H]1c1ccccc1
",2.0218,0.860524798125,4.462142780683164
"Cc1cc(C)nc(N(C)Cc2ccc(O)cc2)n1
",2.4354400000000003,0.89896740066,2.112638810607301
"Cc1ccc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)no2)cc1F
",4.25804,0.5342816122330001,2.1604102586944283
"Cc1ccc(N2C(=O)CS[C@H]2c2c(F)cccc2Cl)cc1
",4.56612,0.771901635898,2.6491563393306663
"Cn1cc(CC(=O)NNC(=O)Cc2cn(C)c3ccccc23)c2ccccc21
",2.6026,0.53785617875,2.3083629292780468
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)CC/C=C/c1ccccc1
",4.3243,0.612726090142,2.1967049955365354
"COCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(Cl)cc2)c1=O
",1.23626,0.844614195381,2.6671722248969107
"COc1cccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O
",0.8872,0.661458972091,4.402165174778331
"CCc1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)sc1C
",3.94802,0.796541193593,2.268526322284565
"CS(=O)(=O)CCSCCn1cnc2ccsc2c1=O
",1.2358,0.7584619878479999,2.7250190451210337
"CCc1ccccc1OC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21
",2.2816,0.67071559016,2.841791449953144
"O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cc(F)cc(F)c1
",4.994,0.692141897892,1.9791861635063783
"C[C@H](CNC(=O)N1CCC(OCc2ccc(F)cc2)CC1)C[NH+]1CCCCC1
",2.2212,0.749489955132,3.7468114702828768
"CCC[C@H]1CN(c2ccn(C)n2)[C@H](CC)C[NH2+]1
",0.7508,0.8531165272560001,4.682481588375474
"Cc1cncc(C(=O)NCC(C)(C)C)c1
",2.1659200000000003,0.8080229895219999,2.1294754264962243
"Cc1c(O)ccc2c(C[NH+]3CCC(C)CC3)cc(=O)oc12
",1.62182,0.832903353782,3.718227975060591
"CC(C)c1cc(C(=O)N(C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)on1
",3.0610000000000004,0.762104494224,3.5386864151592548
"Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O
",3.4174,0.574285680598,4.455839228798932
"CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2cccc3ccccc23)o1
",3.4745,0.531552534018,2.240667516516593
"CCOC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2cc3c(s2)CCCC3)C1
",2.2564,0.7905387483159999,2.816054805705265
"Cc1ccc(O)c(C(=O)Nc2cccc(I)c2)c1
",3.55752,0.792098017266,1.8088625029149927
"CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(C#N)c1
",3.6628,0.8904371653859999,2.376343301555247
"CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1
",3.5324,0.572672427772,2.0678056760948333
"Cc1ccc(NC(=O)N2CCC(CO)(CCOc3ccccc3)CC2)c(C)c1
",4.37894,0.7463594583050001,2.241266198508816
"O=C(Nc1ccccn1)N1CCC(n2cc[nH+]c2)CC1
",1.5662,0.909667286882,3.2707872425883084
"Cc1ccc2c(c1)N(C(=O)C[C@@H]1CCS(=O)(=O)C1)C[C@@H](C)O2
",1.93372,0.838977643093,3.2956435812500464
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](C)c1cccc2ccccc12
",3.7961,0.497645402815,2.496603801988151
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)CSCC(C)C)C1
",0.9483,0.782205608021,4.483674272321962
"CCCC[C@H](NC(N)=O)C(=O)N[C@H]1CCC[NH+](C2CCCCC2)C1
",0.7097,0.5598650061399999,4.39629550691471
"COc1ccc([C@H]2[C@H](C(=O)[O-])CCN2c2ccc(F)cc2)cc1
",2.1518,0.870585942635,3.1519123978519468
"Cc1nsc(N2CCN(CCNS(C)(=O)=O)CC2)n1
",-0.48228,0.8222847962119999,2.511365053829305
"C[NH2+][C@@H](C)c1cccc(OCc2cccnc2OC)c1
",1.9234,0.879656792518,3.301706315703509
"C=C(C)Cn1c(N)c(NC(=O)NC(C)C)c(=O)n(C)c1=O
",0.2352,0.707369948681,2.6598666973552465
"C[C@H](NC(=O)CNC(=O)C1CCCCC1)c1ccc(-n2ccnc2)cc1
",2.7460000000000004,0.8329755466140001,2.5730248680753256
"Cc1ccc2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3C)c2n1
",3.52754,0.392446013776,2.3107181258087497
"CCC[NH+](CC1CC1)[C@H]1CCc2c(c(C(=O)NC)nn2C)C1
",0.3419,0.8143228242589999,4.574953291212216
"CCN[C@H](c1ccc(F)c(F)c1F)[C@@](C)(CC)[NH+](C)C
",2.0677,0.7699040046,4.261163864056533
"COc1cc(C[NH+]2C[C@H]3[C@@H](C2)OCCN3C)ccc1OCc1ccccc1
",1.3719,0.843346525746,4.018181373394364
"COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCOCC2)cc1
",2.30152,0.486069094752,2.9488354624713238
"CC(C)C(=O)Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
",3.3826,0.881418140763,1.8021538970606947
"CNC(=O)c1ccc(/C=C/C(=O)NC[C@@H](OC)c2ccccc2)cc1
",2.5633,0.76098803677,2.5353133536832164
"CCOC(=O)C[C@@H]([NH3+])c1ccc(C2CC2)cc1
",1.8002,0.795332188756,3.117459669126528
"Cc1ccc(NC(=O)C(=O)NCC[C@@H](O)c2ccco2)cc1F
",1.90552,0.738341649079,2.6926971708162704
"O=C1c2ccccc2N[C@@H](c2nc3c(s2)CCC3)N1Cc1cccnc1
",3.7935,0.7467720592300001,3.0980710219214807
"Cl[C@@H](c1ccccc1)c1nc([C@@H]2CSCCS2)no1
",3.9189,0.7764357911900001,3.766192658850644
"CN(CCc1ccc(Cl)c(Cl)c1)CC[NH+]1CCCC1
",2.1464,0.8488810231,3.601066892242466
"Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1C
",2.25704,0.540269452724,2.286798109196804
"COC1CCC(N(C)C(=O)N[C@H](c2ncc(C)s2)C2CC2)CC1
",3.5016199999999995,0.874326656577,3.3469603919701165
"C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)CO)CC1
",0.117,0.878055522502,2.3413375648847747
"Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)c2cn(C)nc2C(C)(C)C)C1
",4.04422,0.797832175777,3.3405632449740037
"COc1cccc2c(C)c(C(=O)N3[C@H]4CC[C@@H]3CC(O)(c3ccncc3)C4)[nH]c12
",3.53472,0.699146495598,4.427047666280402
"CC[NH+](Cc1ccc(C(=O)Nc2ccccc2)cc1)Cc1cccs1
",3.6054,0.652930131007,3.1981905557788255
"CC(C)(C)c1csc(C[NH+]2CC(C(=O)[O-])C2)n1
",-0.7948,0.803999870202,4.364041966455941
"COC[C@@H](C)[NH+]1CCN(Cc2cnc3ncccn23)CC1
",-0.5353,0.8361144450300001,4.394768885550771
"O=C(CCC(F)(F)F)N[C@H]1CCOc2c(Cl)cccc21
",3.6223,0.902119218858,2.879656069107998
"COc1cccc(C(=O)C2([NH+]3CCCCC3)CCCC2)c1
",2.2595,0.8635039468100001,3.58677022825058
"CC[C@]1(C)Cc2ccccc2C2=Nc3nncn3C(=O)[C@H]21
",2.6413,0.8036939897450001,3.936236896197856
"Cc1cc(Br)oc1C(=O)Nc1cccnc1C
",3.3062400000000003,0.908222688788,2.423381148125335
"Cc1[nH+]ccn1C[C@@H](C)CNC(=O)c1cc(F)c(Cl)cc1Cl
",3.12262,0.821073467005,3.7526748896445774
"CCCC[C@H](C(=O)[O-])[C@H](C)O
",-0.0765,0.628654899143,3.7186874582167615
"CCCNC(=O)c1ccc(NC(=O)C2CCCC2)cc1
",2.9551,0.858788572245,1.5918178196829371
"COc1ccc(CCN(C)c2cc(C)nc3ncnn23)cc1OC
",2.12882,0.6935080814769999,2.4738552021800637
"CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2ccc(Cl)cc2Cl)cc1
",3.425,0.7194210617910001,1.8913717971559687
"COC[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(F)c(F)c1
",1.2301,0.713084322411,2.6834780087283576
"Cn1c(=O)oc2cc(NC(=O)N3CCc4ccccc4C3)ccc21
",2.7217,0.744927350063,2.2100555464649343
"COCCCC(=O)N[C@@H](C)c1nnn[n-]1
",-0.5674,0.661022301862,4.097459266646352
"COc1ccc(NC(=O)NCCCC[NH+]2CCCC2)c(C)c1
",1.58402,0.67608373435,3.2695431374065373
"C[C@H]1OCc2c1nc(N)c(C#N)c2-c1ccccc1-c1ccco1
",4.05368,0.742121294991,3.3307887177187414
"C[C@H](NC(=O)N1CCCC1(C)C)c1nc(C2CCCC2)no1
",3.3722,0.911204413853,3.2126465273616995
"N#CCOc1ccc(C2=NO[C@@H]3[C@H]2[C@H]2CC[C@@H]3C2)cc1
",2.73798,0.842247448053,4.43656027663933
"COc1ccc(NC(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc1
",3.9088,0.66064888275,1.9554171817713504
"COc1ccc(NC(=O)C[NH+]2CCCC[C@H]2c2nc(N)ncc2-c2cccc(F)c2)cc1
",2.6221,0.550597183565,3.9059707706699847
"CC(=O)N1CCCN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1
",0.7092,0.8676393952670001,2.7272946917113856
"Cc1ccc(C)c(CN2CC(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1
",4.18024,0.590064156455,2.516436860101072
"CC(C)CN1CCO[C@@H](C[NH2+]Cc2ccco2)C1
",0.6998,0.8254775169499999,3.85830607087577
"O=C(/C=C/c1cccnc1)N1CCC[C@H]1c1ccccc1Cl
",4.1119,0.768837954747,2.595899264644577
"CCc1nn(C)cc1CNc1cc(C)c([N+](=O)[O-])c(C(=O)OC)c1
",2.59782,0.494384640631,2.662900969670492
"Cc1cc(F)ccc1NCC(=O)N(C)CC(=O)Nc1ccccc1Cl
",3.29652,0.81313618994,1.9857047478823269
"C[C@H](OC(=O)CCn1c(=O)oc2ccccc21)c1cc(F)ccc1F
",3.5672,0.646130235205,2.750903318085012
"Cc1cc(C)c2c(N3CCCC3)nc(C(=O)NCC3CC3)nc2n1
",2.38164,0.934865758384,2.5417522610035927
"CCOc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1C
",4.2297400000000005,0.593908059504,3.190905305204556
"CC(C)n1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cn1
",1.8984,0.86347598735,2.3413789099062328
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(C)[C@H]1c1ccc(OC(C)C)cc1
",1.83454,0.741496814217,3.3866109232743287
"CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3ccsc3)n2)o1
",3.2819,0.6936323384280001,2.4378629043244646
"C[C@@H](O)[C@@H]1CCC[NH+](Cc2cccc(OC(F)F)c2)C1
",1.4637,0.86774884107,4.517315618548837
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(Oc4ccc(C)c(C)c4)nc3)ccc21
",3.76614,0.455197305434,2.3576309731651666
"O=C1CCc2cc(S(=O)(=O)[N-]c3sc(C4CC4)nc3-c3ccccc3)ccc2N1
",4.9663,0.599811025719,3.173366126340503
"Cn1ccnc(NC(=O)CCc2cc(Cl)cs2)c1=O
",2.0665,0.943525955893,2.6201566358322097
"CCc1ccc(C(=O)NC(=S)Nc2cc(OC)ccc2O)cc1
",3.09,0.586179660319,1.8803775133584484
"[NH3+][C@@H]1CCC[C@H]([NH2+]C[C@H]2CC=CCC2)C1
",0.4592,0.649016737409,5.5872263235796975
"O=C(CCC1CC1)Nc1ccc(C[C@@H]2NC(=O)NC2=O)cc1
",1.5658,0.7032498265009999,2.584877544731425
"CC(C)(C)c1ccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1
",4.2564,0.524702261611,2.2511513018978033
"C[NH+](C)C1CCN(Cc2cc(Cl)ccc2OC[C@H]2CCCO2)CC1
",2.0067,0.851199566402,3.5153418949762667
"Cn1ncnc1/N=C(\[O-])N1CC(=O)N[C@H]2CCCC[C@@H]21
",-1.0941,0.546283436018,4.339458585327165
"CCC(CC)NC(=O)C(=O)Nc1ccc2c(c1)CCO2
",1.8648,0.83021296358,2.216155081105724
"C[C@](N)(C(=O)Nc1ccccc1-n1cncn1)C(F)(F)F
",1.4855,0.907492100301,3.0626794848737946
"C=CCc1cc([C@@H]([NH3+])CC)ccc1OCc1ccccc1
",3.6871,0.751433935969,3.0498966913515275
"CCN(CC)C(=O)N[C@H](c1ccc(F)cc1)C(C)(C)C
",3.9643,0.858471397562,2.6569654555705924
"Cc1n[nH]c(C)c1CCOC(=O)Cc1cccc2cccnc12
",2.90314,0.72973431769,2.3752712415053026
"C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)Nc1cccnc1-n1cncn1
",3.2465,0.733221943821,3.4325417819824064
"CCCc1cc([C@H]2CCCN2C(=O)Nc2cc(C)ccc2OC)no1
",4.31312,0.841679003122,2.810793310346272
"Cc1ccccc1CC[C@@H]([NH3+])Cc1ccc(F)cc1F
",3.0590200000000003,0.8589119065369999,3.018160899277828
"OC[C@]1(OCCCl)OC[C@@H](O)[C@@H](O)[C@@H]1O
",-1.9567,0.4542015218330001,4.382009278653789
"CC[C@H](CNC(=O)N1CCC(CO)CC1)Oc1ccccc1Cl
",2.9113,0.8295366268880001,2.7065661575026603
"Fc1ccccc1[C@@H](NCCc1nnc2n1CCCCC2)C1CCCC1
",4.2072,0.80968560093,2.9418989939494544
"COc1ccccc1N1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(c2ccccc2)C1=S
",4.9997,0.305035091852,2.3723533811919246
"Cc1cccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1C
",2.82384,0.444140118008,3.2907278833654128
"CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1
",4.24142,0.570368358329,2.071288955601016
"CCc1nc2n(n1)CCC[C@H]2NC(=O)/C=C/c1cccs1
",2.5665,0.881131281095,3.301435720355311
"O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1
",3.3503,0.8766601277130001,1.832633927259568
"CCOC[C@@H]1CCC[NH+](Cc2cc[nH]c2)C1
",0.8461,0.7731113436660001,4.93058936158865
"O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1
",2.7805,0.524106553294,2.148301774143059
"O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)c(O)c1)c1ccccc1F
",3.2531,0.297966607625,2.0750273980690683
"O=C(Nc1ccc(F)cc1Cl)c1ccn(-c2ccccc2Cl)n1
",4.5705,0.719039403321,2.008580483033004
"Cc1cccc(CN2C(=O)[C@H](C)NC2=S)c1
",1.60022,0.795848217963,2.664360287526433
"CN1C(=O)/C(=N\O)c2cc(Cl)ccc21
",1.4947,0.5262507901619999,2.332974917675944
"COC(=O)CSCc1ccccc1Cl
",2.7462,0.740537148856,1.8367137217868112
"Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
",3.95072,0.606699908866,3.1110630536305504
"Cc1ccccc1OCCN1C(=O)CCc2c(C)nc(CN(C)C(=O)C(C)(C)C)nc21
",3.45614,0.694750445497,2.714430943421404
"CC(=O)C(C)(C)C[NH+](C)CCc1cccs1
",1.4205,0.8059906072130001,4.1732411705968495
"CC(C)(C)C(=O)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
",4.599,0.659034676409,2.6207138735392803
"Cc1cc(CNC(=O)[C@H]2CCCO2)c2[nH]c(-c3ccccc3)c(C)c2c1
",4.24694,0.710682692764,2.828803944998404
"NC(=O)NC(=O)CSc1nnnn1C1CCCCC1
",0.4653,0.792169394323,2.3394643281399023
"N#CCc1ccc(NC(=O)[C@H]2CCCS2)cc1
",2.58678,0.8892344104790001,2.7765624314098356
"Cc1nc(C(C)C)sc1[C@H](C)[NH2+][C@@H]1CCOC1
",1.98822,0.89804119049,4.6104459296193365
"Cc1[nH]c([C@H]2CC(=O)N(C(C)C)C2)[nH+]c1-c1cccs1
",2.59002,0.925414944845,4.146296064112994
"Cn1nnnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C
",2.0233,0.8655427634180001,3.1842380367814105
"CCc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(O)c(OC)c2)cc1
",3.9761,0.7364874622290001,3.2174827353362536
"COc1ccc(N(CC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1
",3.18174,0.6722330930439999,3.4019466640755027
"O=C(Cc1ccccc1Br)[C@@H]1C[NH+]2CCN1CC2
",0.1434,0.881578744393,4.957725441316013
"C[C@@H](CC#N)Sc1ccccc1NC(=O)c1cccc2c1OCCO2
",4.10438,0.7877037910279999,2.9043196917113865
"O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccccc1C(F)(F)F
",4.1076,0.779106791542,2.0519958809130947
"O=C(Nc1cnn(Cc2ccccc2)c1)[C@H]1CC(c2cccc(F)c2)=NO1
",3.2022,0.74457445573,2.726232343370817
"COc1cccc(/C=C/C(=O)Nc2ccc(CN3CCCC3=O)cc2)c1
",3.4695,0.7941530574310001,2.0015267202328904
"CCCc1nc(N(C)Cc2ccnc(C)c2)c2cnn(C)c2n1
",2.65562,0.722191623993,2.670567228595136
"CC(C)S(=O)(=O)c1cccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)c1
",4.9986,0.3665111342270001,2.5697882025887555
"N#Cc1ccccc1-c1ccc(CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1
",5.39588,0.30974306834800003,2.5659505782586582
"Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2CCc2ccccc2)cc1
",3.61832,0.582836679977,2.775513776287246
"NC(=O)CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21
",1.1898,0.868576683858,2.3403330346061106
"COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]([NH+](C)C)C2)oc1C
",-0.32778,0.7916829165639999,3.9635854893838207
"CC1(C)C[C@@H]([C@@H]2N=C3C=NN(Cc4cccc(F)c4)[C@@H]3N2)CCO1
",2.5287,0.924939035958,4.480171387300307
"Cn1c(C(=O)OCc2nncn2C2CC2)ccc1-c1ccccc1
",2.9755,0.670915757164,2.5528401618495487
"CCc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1
",2.1485,0.8418853520049999,2.6561235539523644
"Cc1ccc(-c2nnn(CCCn3c(=O)c4c(ncn4C)n(C)c3=O)n2)cc1
",0.48592,0.508948795986,2.549638119151465
"COc1ccc([C@@H](NC[C@@H](O)c2ccncc2)C(C)C)cc1
",3.1105,0.814161641826,2.807859982828374
"CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC1
",2.5945,0.8313202808600001,2.4072148024501288
"COC(=O)C(C)(C)NC(=O)[C@@H](C[NH3+])CC(C)C
",-0.0416,0.66305391751,3.6329310123305767
"CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nncn2-c2cccc(Cl)c2)cc1
",3.9984,0.572884432906,2.5676077918235016
"CC[C@H](NC(=O)C(=O)Nc1ccccc1-n1cccn1)c1ccc(C)cc1
",3.3867199999999995,0.669917621679,2.6197553064836545
"Cc1cccc(-n2nnnc2SCc2nnnn2C2CC2)c1
",1.5844200000000002,0.666592267764,2.4668267225713727
"O=C1Nc2cc(S(=O)(=O)Nc3cccc4c3CCCC4)ccc2SC[C@H]1CC(=O)N1CCCC1
",4.0391,0.624039744571,3.180415560516629
"COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)N2CC[NH+](C)CC2)cc1
",2.40462,0.757618345915,3.5478439449984034
"CC[C@@H]([NH2+]Cc1cccc(O)c1)c1noc(C)n1
",1.29832,0.8453626114589999,4.0082614833366135
"C[C@H]1CCN(Cc2nccn2C(F)F)CC[NH+]1Cc1ccccc1
",1.9575,0.908761399252,4.170676280424601
"Cc1nc2ccc(NC(=O)N[C@H]3CCCc4c3cnn4C)cc2s1
",3.53732,0.7311818951890001,2.914071660862554
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2sccc2-n2c(C)ccc2C)C1
",2.54244,0.8413660011740001,4.214184402052219
"CNC(=O)c1ccc(CNC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
",3.3062,0.752690431537,3.0966707559417816
"CCCc1nc(CSCc2nc(-c3ccsc3)no2)no1
",3.567,0.6417257300829999,2.7127969703081
"CC(C)=CC(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C
",2.6482,0.6802921628409999,3.017770730678608
"Cc1cc(F)ccc1CCNC(=O)C[C@@H](C)NC(=O)C1CCCCC1
",3.26792,0.781294499594,2.540908592810288
"O=C(C=C1CCSCC1)Nc1ccccc1Oc1cc(F)cc(F)c1
",5.149,0.735948259003,2.684183928484336
"COc1ccc(C)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1cccnc1C
",1.89304,0.879364376049,3.9544442627548975
"COc1cc(CN2CCO[C@H](c3ccc(F)c(F)c3)C2)c([N+](=O)[O-])cc1OC
",3.4637,0.539966149554,2.817809432150069
"COCCn1ccc2ccc(NC(=O)C(=O)N3CC[C@H](C)[C@H](C)C3)cc21
",2.7307,0.851726719721,3.2189737768204942
"CCCNc1nc(C)cc(-c2ccc(C#N)s2)n1
",3.2071,0.900541981885,2.55261452101454
"COc1ccccc1NC(=O)c1c(NC(=O)CN2CC[NH+](C)CC2)sc2c1CC[C@H](C)C2
",1.9026,0.623314309599,3.535930916442938
"COC[C@@H](C)CC(=O)NC[C@@H](C)C[NH3+]
",-0.3468,0.61532678323,3.933934963328927
"CN[C@@H]1C(=O)Nc2cc(N(C)[C@@H]3CCSC3)c(Cl)cc21
",2.4943,0.899067796971,3.8257257195087733
"CC[C@@](C)([N+](=O)[O-])[C@@](C)(CC)[N+](=O)[O-]
",1.8772,0.5081392540380001,4.3205869383809015
"Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1Br
",4.8459400000000015,0.7451392832189999,1.8335019758698363
"COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1
",4.5453800000000015,0.404640062915,2.1216818416515206
"CC1=C(C(C)C)[NH+]=C2N=NNN2[C@@H]1c1ccc(Br)cc1
",2.0578,0.873197690291,4.190833701475632
"CC(C)(NC(=O)c1cn(Cc2cccnc2)nn1)c1ccc(F)cc1
",2.5256,0.7739729269,2.349747010824529
"O=C1NC(=O)C2(COC(c3cc(Br)c(Br)o3)OC2)S1
",2.5718,0.761488173606,4.368528502107156
"CC(C)CNC(=O)[C@H](C)Oc1ccc(-n2cnnn2)cc1
",1.2018,0.8743750941249999,2.577111750021672
"COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NC3CCCC3)c2C)cc1
",4.06852,0.619441619007,2.285439322161908
"O=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=O)(=O)C2)C1
",-1.1753,0.653869954063,3.4526376342536764
"CC(C)(C)[C@@H](c1ccc(Br)cc1)[C@@H](NC(=O)[O-])C(=O)NO
",1.3857,0.5650914204240001,3.7400937493447097
"Cc1ccccc1C[NH+](C)CC[C@H]1CCC[C@@H]1[NH3+]
",0.81042,0.785412160609,4.9105428347989575
"Cn1cc(/C=C/C(=O)NNC(=O)[C@@H]2CCCO2)c2ccccc21
",1.5179,0.6727490075239999,2.8617449417952905
"CCCn1ncnc1CN1C[C@@H](C)[C@H](C(=O)OC)C1
",0.929,0.752983284656,3.325245281699493
"CC(C)CCC[NH2+][C@@H]1CCCS[C@H]1C
",2.2701,0.6989838108769999,4.828538417670844
"CC[NH+]1CCC[C@@H](C[NH2+][C@@H](C)Cc2ccc(Cl)cc2)C1
",1.1492,0.7958429199760001,5.0638361072706415
"C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(-n2ccnn2)cc1
",3.2855,0.726842476122,3.0830277680013403
"Cn1cc(CN[C@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cn1
",1.85,0.907672024609,3.2616217911522494
"CCC[NH2+][C@@H](Cc1cc(Cl)ccc1Cl)c1ccc(F)cn1
",3.7847,0.8332726109749999,3.7255140968274087
"C[C@H]1CCc2c(C(=O)NCCCc3ccccc3)csc2C1
",4.2355,0.7891161401700001,2.521690370413808
"Cn1cc([C@H]2CN(C(=O)Nc3ccnn3Cc3ccccn3)CCO2)cn1
",1.6653,0.763719551442,3.2047238720952578
"FC(F)(F)c1cccc(OCC2(CS)CCOCC2)c1
",3.8108,0.826657576068,2.6599613997870417
"C[C@@H]1CCC[NH+](C(C)(C)CNCc2ccc(Cl)nc2)C1
",1.918,0.8179716370300001,4.388589181047233
"Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C#N)=C([NH3+])[N-]C2=NC(SCc3cccc(F)c3)=NC(=O)[C@@H]21
",2.5327,0.7102713323180001,5.128802330048426
"Clc1ccccc1CSc1ncccn1
",3.4223,0.5910029174889999,1.8933859160067144
"CCOCC(=O)Nc1cnn(-c2ccccc2F)c1
",1.9864,0.90180500063,2.0813027896783627
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cnc2c(C)cccn12
",0.75092,0.8589182325460001,3.3768933890270603
"O[C@@H](Cn1ccc2ccccc21)C[NH+]1CCCC1
",0.6809,0.8293710667219999,4.1208694403075
"CCSC[C@H](C)N(C)C(=O)Cn1cnc2c(cnn2C)c1=O
",0.73,0.796855813389,3.290658735798424
"Cc1ccc(-c2nc(CNc3ncnc4[nH]cnc34)co2)cc1
",2.92842,0.59664966405,2.5989596824760954
"CCC[NH+]1CCC(N2CC(=O)N3CCCC[C@@H]3C2=O)CC1
",-0.333,0.8021017354459999,4.267922075966913
"COC(=O)NCCCC(=O)Nc1cnc(-c2ccccc2)s1
",2.8848,0.7959628339110001,2.24212995059335
"CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccco1
",2.2478,0.797973499968,2.404419788212841
"CC(=O)c1ccccc1OC(F)(F)[C@H](F)Cl
",3.3952,0.5944332081679999,2.7791768209929657
"Cc1ccccc1O[C@H](C)CNC(=O)[C@@H]1CCC[NH+](C)C1
",0.8032199999999999,0.85639234712,4.106798914813258
"O=CN(c1ccc(N2CCOCC2)cc1)c1c([C@H]2CC=CCC2)nc2ccccn12
",4.2891,0.4525439063790001,3.4802882531821826
"Cn1ncc2c1CCC[C@H]2N[C@H]1C[NH+]2CCC1CC2
",0.0642,0.811356655213,5.503652308242702
"CC(=O)Nc1ccc(S(=O)(=O)N2CC(OCc3ccccc3F)C2)cc1
",2.3738,0.837970945064,2.0558237202328917
"CCc1ccc(C2=CCN(C(=O)c3ccc(C(C)=O)cc3)CC2)cc1
",4.3811,0.7456943091570001,2.0104791885060043
"CC(C)CCNC(=O)N(CCCO)[C@H]1CCc2ccccc21
",3.114,0.8024952870909999,2.8112130286023937
"COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1
",2.6451,0.329101408681,3.204339400516451
"C[C@@H](Cc1nc2ccccc2s1)Sc1nnc(-c2ccco2)n1C
",4.4081,0.474691898766,3.021125765019267
"COc1cc(Br)cc([C@H](c2ccccc2)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)c1O
",2.1203,0.560014265888,4.040098650455618
"Cc1csc(Sc2cncc(C(=O)[O-])n2)n1
",0.75622,0.815398017624,3.2874992445791014
"CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)CN(c2ccc(Cl)cc2)C3)ccc1O
",4.7284,0.414203859369,2.3112751815626393
"Cc1ccc2c(CCNC(=O)NC[C@H](C)C[C@H](C)O)c[nH]c2c1
",2.72502,0.630429337714,3.076128337201059
"Cc1ccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@@](C)(C(=O)NC2CCCC2)C3)cc1
",2.55722,0.7070117186239999,3.170299947582988
"CCc1cccc(C)c1NC(=O)C[NH2+][C@@H](CC)c1ccccc1
",3.21062,0.7978329696850001,3.2954473409346114
"O=S(=O)(N/N=C\c1c(O)ccc2ccccc12)c1ccc(Cl)cc1
",3.5112,0.539087816774,2.141144342451557
"Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21
",4.2328199999999985,0.517431511611,4.16673684182825
"CCCn1cc[nH+]c1Cc1ccc([C@H](CC)[NH2+]C)cc1
",1.9473,0.804819146321,4.611112793436302
"C[C@H](NC(=O)NCC(C)(C)C(N)=O)C(=O)N1CCCCC1
",0.1981,0.691758034325,2.7696933946482307
"COc1ccc(C)cc1NC(=O)C(=O)NCC1CCN(c2cnccn2)CC1
",1.76492,0.7697406053579999,2.287114275431893
"C[C@H]1CC[C@@H](C)[NH+](CC(C)(C)CS)C1
",1.6457,0.666912335216,5.535064274308403
"CC(C)OC(=O)[C@H](C)N(C)Cc1ccc([S@](C)=O)cc1
",2.1959,0.757480513258,3.1964334688349174
"CCc1ccc(N(C(=O)CCl)S(C)(=O)=O)cc1
",1.7804,0.793015046169,2.27342350491748
"Cc1ccc(C2=NN=C[C@@H]2C[NH+]2CCC(N3CCc4ccccc4C3)CC2)cc1C
",2.81374,0.834082984181,4.153828502258947
"Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)o1
",2.9384200000000003,0.518496426885,2.59401885466078
"Cc1ccc2cc(C(=O)NNc3ncccn3)c(C)nc2c1
",2.39854,0.7250616107,2.263598082461483
"CC(C)CNC(=O)CNC(=O)N1CCC(c2nc3ccccc3s2)CC1
",2.9575,0.8369282038860001,2.2520201339543053
"CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12
",3.3655,0.380687983778,3.960874843573285
"COC(=O)Nc1ccc(N[C@@H](C)C(=O)NCc2ccccc2Cl)cc1
",3.6351,0.71445767433,2.341423098304793
"CC1(C)CCN(C(=O)N[C@H]2COC[C@@]2(C)C(=O)[O-])C1
",-0.4171,0.7658962978039999,4.059493757751741
"C[C@H]1CC(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)C[C@H](C)O1
",4.0691,0.821316848485,2.9782728717104003
"COC(=O)C[C@H](NC(=O)N(C)C[C@@H]1CCC[NH+]1C)C(=O)[O-]
",-3.0135,0.52918007272,5.008096740292864
"CCN(C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1)C1CCCC1
",3.13902,0.84487971216,2.574808287680174
"Cc1cccnc1CNC(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",2.92932,0.8699025553290001,3.2243892487458305
"CCOC(=O)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)CC1
",3.0507,0.778234600274,3.783448252577633
"Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2c(C)nn3cccnc23)n1
",2.15586,0.736265654832,3.1196678498912345
"Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c1
",5.0213199999999985,0.6350237148879999,2.0959594677395863
"Cc1cc(C)c([C@H]2NC(=O)c3n[nH]c(C)c3N2)cc1C
",2.49748,0.7445250438150001,3.394075929247859
"NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1
",3.0405,0.620154060944,2.5902802710783632
"COCc1cccc(NC(=O)NCc2cc(Br)ccc2F)c1
",4.0563,0.80703324015,1.920383654953508
"CC[C@@H](C)n1cc(/C=C2\NC(=O)N=C2[O-])c2ccccc21
",2.4352,0.938746691139,3.6445375648847746
"C[C@@H](C(=O)c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1
",0.6207,0.819953273821,4.450414246202397
"C=CCn1c(-c2ccc(Cl)cc2)nn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S
",2.99689,0.533270419678,3.228311406536865
"C[C@H](C(=O)N(C)CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)n1cccn1
",3.1124,0.576124980156,2.839484077120483
"COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C(=O)Nc2ccccc2)CC1
",3.4813,0.531359162523,2.191004927203151
"COc1ccc([C@@H](C)N(C)C(=O)c2ccc(Cl)nc2Cl)cc1
",4.2302,0.751721137238,2.5739010434907303
"Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1
",4.04562,0.5469054027310001,2.8219772266853718
"C[NH+]1[C@H]2CC[C@@H]1CN(C1CCC(c3ccc(O)cc3)CC1)CC2
",2.1698,0.878192391175,4.926861911588572
"CCCN[C@@H]1CCCCC[C@@H]1[NH+](CC)Cc1ccccn1
",2.1873,0.756217280731,4.227816723178831
"Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[NH+]3C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
",0.8877200000000001,0.32158514812,4.990375828006815
"CCCOC(=O)C(C(F)(F)F)C(F)(F)F
",2.6804,0.555458103407,2.72994476121556
"Cc1c([C@@H](C)NC(=O)C(=O)Nc2ccnn2C(C)(C)C)oc2ccccc12
",3.50862,0.676773967025,3.1779525254808734
"O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(O)cc12
",2.4688,0.571490927974,2.1156060715403817
"COCCS(=O)(=O)Cc1c(C(=O)[O-])oc2ccccc12
",0.3575,0.780366054178,2.8188903408459836
"CC(=O)Nc1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Br)c(C)c3)C2)cc1
",3.67442,0.576246490906,2.581931186603533
"CS(=O)(=O)CCCNC(=O)Cc1csc(-c2cccs2)n1
",1.965,0.7834805890530001,2.338939839467372
"CC[C@H](C/C(N)=N/O)NC(=O)C1(CC(C)C)CCCC1
",2.6242,0.289419187291,3.3170496355415664
"CN(Cc1ccccc1)S(=O)(=O)CCn1cnc2ccccc2c1=O
",1.8583,0.6793760664280001,2.1289691126663493
"Cc1nn(-c2ccc(F)cc2)c2nc3c(cc12)CN(CCc1ccco1)C(=O)O3
",4.01812,0.505788008573,2.824984701741005
"CCC[NH2+][C@@H]([C@H](C)CC)C(C)(C)N1CCOCC1
",1.4853,0.75578908846,4.404693521223848
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CSCc1nc2ccccc2s1
",4.3298,0.424226991664,2.961450410023001
"Cc1cc(NC(=O)COc2ccc(Cl)cc2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
",4.70382,0.421367893785,2.4078267548028847
"CCOc1ccc(CNC(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1OC
",2.2549,0.8058697017290001,3.3947043070960015
"CCO[C@@H]1C[C@H](NC(=O)c2cn(C)nc2CC)C12CCC2
",2.06,0.907231972752,4.114924927329417
"Ic1ccn(C2CCOCC2)n1
",1.8392,0.737758242206,3.0368101328364085
"Cc1cccc(/C=N/NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)n1
",1.69342,0.643723086391,2.761723620674081
"CCC[NH2+][C@@H](C1CC1)[C@@H]1CCOC2(CCOCC2)C1
",1.7142,0.8301563532430001,5.068924940559213
"C=CCN(CC=C)C(=O)Cn1c(-c2cccs2)noc1=O
",1.7654,0.736453327131,2.8103168929223923
"CC(=O)Nc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1
",4.857,0.470810776398,2.9938328229699214
"CCCOc1ccc(/C=N/Nc2cc[nH]c(=O)n2)cc1
",2.0047,0.625576540468,2.5581104903516496
"O=C(CCc1cccc(F)c1)C1CC1
",2.7374,0.712799873725,1.831519638946576
"CC1CC[NH+]([C@H](C)CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
",2.3169,0.825016381453,3.8939841266576276
"CCCn1nc(-c2ccco2)cc1C(=O)NCC[NH+]1CCCC1
",0.9616,0.8110144730779999,3.675164572055349
"NC(=O)c1cc(NC(=O)c2cc(Cl)c3ccccc3c2O)ccc1F
",3.6891,0.647985399537,2.0382017378488837
"Cc1cc(C(=O)NCCCn2cccn2)c(C)n1C(C)C
",2.70244,0.8271807477600001,2.320652638999809
"O=C(Nc1cccc(F)c1)C1CCN(c2nc3ccccc3s2)CC1
",4.2905,0.7308938954299999,1.948717621845768
"O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1
",1.7413,0.649494609202,4.253384289067069
"CC(C)C[C@H]1CCN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)C1
",1.1296,0.806976748713,4.382770608558826
"C[C@@H](CC(=O)NN)[NH+](C)CC(C)(C)O
",-1.9595,0.25326575387600003,4.8867561691501304
"COc1ccc(Cc2nc(C)c(C[NH2+]C(C)(C)C)s2)cn1
",2.30782,0.923465003203,3.3514056893976862
"Cc1ncccc1NC(=O)N1CCC(C(=O)[O-])CC1
",0.38382,0.853052047969,2.547299741782864
"Cc1noc(C)c1CC(=O)OCc1cc(=O)oc2cc(O)ccc12
",2.38934,0.5790357733820001,2.421432344747769
"Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)c1
",4.6786400000000015,0.653552578318,2.8558536925050984
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3(C#N)CCCC3)cc2)C1
",3.3756800000000005,0.838157742269,3.172666160680632
"C[C@@H](Cc1nc(-c2cnccn2)no1)c1ccccc1
",2.8728,0.720515950033,2.6618585012521265
"CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O
",2.8829,0.7095982472939999,2.07420005478412
"C/[NH+]=C(/NC[C@@H](C)c1cccs1)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",0.9107,0.578981590656,4.820597705622237
"CCNC(=O)c1cccc(CNC(=O)N2CCCC2(C)C)c1
",2.5203,0.896278589668,2.2356956144377023
"Cc1nc(C(=O)N(C)[C@@H](C)C2CC2)nn1-c1c(Cl)cccc1Cl
",3.75302,0.8166531639010001,3.0919991714366173
"CC(C)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O
",2.7212,0.822358504408,2.7442460805744275
"Cc1cc(C)cc(-n2cc(-c3ccc(F)cc3)cn2)c1
",4.29524,0.648225453518,1.971034823731518
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1
",1.8183,0.6963004200130001,2.2185924233764838
"O=C(c1ccccc1)[C@H]1Nc2ccccc2CO1
",2.8377,0.8130986215100001,2.8172801805106933
"CNC(=O)NC(=O)CC[NH+]1CCC(NC(=O)C2CCCCC2)CC1
",-0.4241,0.568707959137,3.457722170505855
"C[C@H]1CCN(C(=O)CCNC(=O)/C=C/c2ccco2)C[C@@H]1O
",1.0284,0.807004817465,3.1993063848134864
"CNC(=O)c1cccc(NC(=O)C[C@@H]2C[NH2+]CCO2)c1
",-0.6629999999999999,0.7127467002660001,3.4881970039626182
"C[NH2+][C@H]1[C@H](CN(C)CCC[NH+](C)C)C(C)(C)OC1(C)C
",-0.7818,0.6734590478460001,5.595227473523988
"CC(C)[C@H]([NH3+])c1nc([O-])c(-c2ccc(Cl)cc2)c(=O)[nH]1
",1.1029,0.898305417957,3.8287624560543865
"CN(Cc1cccs1)C(=O)C(=O)Nc1ccc(F)c(Cl)c1
",3.1377,0.869066213096,2.185134601864529
"Cc1ccc(C)c(CN2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)c1
",-0.19306,0.8367503626430001,3.1032256929702893
"O=C(NCCO)c1cc(-c2ccccn2)nc2ccccc12
",2.0189,0.7752284602420001,1.93080965526368
"CC[C@H](C)N1C(=O)C2(CCCC2)NC(=O)C12CCCCC2
",2.759,0.8458327031,4.084386551211087
"O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC[C@H]1CCCO1
",1.9392,0.582314976021,2.540752237825707
"CC(C)(C)c1n[nH]cc1CNc1ccc(Cn2cccn2)cc1
",3.5641,0.739024536133,2.69531250024656
"Cc1occc1C(=O)NC1CCN(C(=O)c2cnn(C(C)C)c2C)CC1
",2.70844,0.906966747829,2.493096797155969
"C[C@@H](CN1CC[C@H]([N+]2=CCCC2)C1)c1cccc(Br)c1
",3.504,0.745740108397,4.030038593703544
"CC[C@@H](O)Cn1ccc(-c2cccc(-c3ccccc3F)c2)n1
",4.1271,0.7400175358040001,2.6058931935435403
"NC(=O)COc1cccc(CNC(=O)c2ccoc2)c1
",1.0737,0.834493102129,2.0249862407355668
"C[C@H](N[C@@H]1C[C@@H](C)[NH+](Cc2ccccc2)C1)c1nc2ccccc2n1C
",2.4698,0.741520285848,4.251839649313533
"CC1(C)CC(=O)C(/C=N\CCN2CCN(CC(=O)Nc3ccccc3)CC2)=C([O-])C1
",1.317,0.691571215658,2.8874097793445266
"Cc1nc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2s1
",3.78322,0.658772848857,2.592459174429326
"COc1ccc(F)cc1[C@H](C)NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
",1.3438,0.8397534479850001,3.6037612994279353
"CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ncc(Cl)cn2)C1
",2.9083,0.8325809523459999,2.8950135348528563
"C#CCN(CC#C)C(=O)c1ccc(C(F)(F)F)cc1
",2.414,0.768593754587,2.5387792602665997
"Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
",3.84144,0.460775475928,2.288769417994823
"O=C([O-])[C@H]1CC[C@@H](CNc2ccccc2[N+](=O)[O-])O1
",0.3042,0.620339102525,3.4583198825703203
"Cc1ccc(C(C)C)c(OCC(=O)NCc2ccc(-c3csc(C)n3)o2)c1
",4.83854,0.605422628376,2.347462803943284
"Cc1cc(NC(=O)N(C)CC[C@H](C)O)ccc1Oc1cccnc1
",3.41692,0.834082595905,2.6825193421883675
"C[C@@H](C[NH+]1CCCCC1)NC(=O)NC[C@H]1COc2ccccc2O1
",0.5829,0.752221370207,4.161283112722737
"CCC[NH2+][C@H](c1ccc2c(c1)C[C@H](C)O2)c1cscc1C
",3.44272,0.880391539691,4.339044588505549
"CC(C)CN(CC(C)C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
",0.5743,0.7781532319069999,2.5475750124004186
"Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3nc4ccc(C)cc4s3)CC2)c(C)c1
",3.09366,0.567064444097,3.1466584238821174
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)Cc2cccc(F)c2)C1
",2.379,0.905942007863,2.488314959277808
"C[C@H]1CCN(C(=O)Nc2ccccc2CN2C(=O)CCC2=O)[C@@H](C)C1
",2.9879,0.849248041083,3.0362644020522187
"CS(=O)(=O)CCCNC(=O)c1cc(-c2ccc(Cl)s2)on1
",2.221,0.810476727187,2.4612125859494096
"CCCc1cc(NCc2ccc(N3CCOCC3)cc2)n(C)n1
",2.8213,0.884188646989,2.290359061148345
"C[C@H]1C[C@@H](c2ccccc2F)N(C(=O)C(=O)Nc2ccc3c(c2)COC3)C1
",3.4041,0.810263095807,3.308803343497813
"COc1cc(/C=N\NC(=O)c2ccccc2Cl)c([N+](=O)[O-])cc1OC
",3.0293,0.477083875487,2.097134179320456
"Nc1ccc(-c2c(F)cc(F)cc2F)cn1
",2.7481,0.804081753681,2.1603093145091723
"CCC[NH2+]CCCc1c(C)nc([C@@H]2CSCCS2)nc1C
",2.52054,0.7808407629109999,4.505748229813066
"CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cc(Cl)ccc1OC
",3.458,0.7859351530159999,1.8977487202328904
"CC(C)N(C)C(=O)[C@H](C)SCc1ccnn1C
",1.9086,0.811282303044,3.3022188835291453
"CC(C)[NH2+]CCc1nc([C@@]2(C)CCCO2)no1
",0.6095,0.833955589053,4.50071676814453
"O=C(N[C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F
",-0.3107,0.59029101882,3.547938714083408
"[NH3+]CCNC(=O)C(=O)NCC1CCCC1
",-1.3491,0.534204164255,2.8525001517709505
"CCN1CCO[C@H](C(=O)NC2(c3cccc(F)c3)CCOCC2)C1
",1.6683,0.916172292585,3.1191693197254318
"CC[C@H](C)NC(=O)NC1CCN(S(=O)(=O)CC)CC1
",0.8982,0.801628554868,2.647037987294554
"Cc1ccc(C(=O)[C@H](C)[NH+](C)CC(C)(C)O)cc1
",0.85182,0.772827438565,3.9116337263075183
"CCc1nc(C[NH+]2CCC[C@@H](N(C)Cc3nnnn3C3CC3)C2)no1
",-0.3673,0.757537245574,4.589896050403867
"CCc1nnsc1C(=O)N1CCC[NH+](Cc2ccccc2C)CC1
",1.33992,0.919791115968,3.918967313036468
"O=C(Cn1cnnn1)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
",-1.2065,0.6927681266410001,3.9800550638995564
"C[C@H]1CCN(C(=O)CCCn2cc[nH+]c2)[C@@H](C)C1
",1.7294,0.8080119512639999,4.295863860128643
"COc1ccccc1[C@H]1CCC[NH+]1C1CCSCC1
",2.3106,0.912946801204,4.436044856652842
"Cn1cc[nH+]c1[C@H](NCc1ccc2ccccc2c1)c1ccc(F)cc1
",4.0107,0.560861590624,3.3418544227311973
"Cc1ccnc(NNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
",1.39722,0.815062263057,2.1156430696771285
"CS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c1
",4.1333,0.475187755244,2.5365742414035246
"O=C(CN1CCO[C@@H](c2ccc(F)c(F)c2)C1)NC1CCC2(CC1)OCCO2
",2.14,0.848233601487,3.552579498467193
"CCOCC(=O)NNC(=O)NCc1ccc(N2CCC(C)CC2)cc1
",1.7898,0.689564744188,2.1627946814637493
"CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(OC)cc1
",3.79972,0.855472331567,2.166297147709093
"SC/C=C/COCc1ccccc1
",2.6892,0.428732275588,2.4145729483893934
"CCCC(=O)N[C@H](c1ccc(OC)cc1)c1ccc2cccnc2c1O
",3.9547,0.68175322449,2.569814057264516
"CC(C)N(C)C(=O)CNC(=O)c1ccc(C#N)cc1
",1.15488,0.8924090922810001,2.0036552783661463
"Cc1ccc(NC(=O)CN(CC(=O)N(C)C)c2ccccc2)cc1C
",2.8367400000000003,0.8742249314120001,2.000672640858916
"CCOC(=O)[C@@H](F)[C@H](C)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
",2.3246,0.8071270965360001,3.4676953653620015
"C[C@H]1CCC[C@@]1(O)C1(C#N)CCCCC1
",3.01158,0.71033698013,3.981063647316855
"CCOC[C@H]1CCCN(C(=O)c2cccc(-c3ccccc3OCC)c2)C1
",4.641,0.683763949152,2.483036133349096
"CC(C)COc1ncc(CNC(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)cc1Cl
",2.1672,0.693344607431,5.24884483065196
"C[C@H](NC(=O)N1CCC[C@H]1c1cccc(F)c1)c1ccc2c(c1)OCO2
",4.1621,0.8634461121189999,2.897924765229348
"CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)c1ccc(C)cc1C
",2.8605400000000003,0.7849944268529999,2.829616111595767
"CCOc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N3)cc1C
",3.53232,0.785519872314,2.0575013560262185
"COc1ccccc1S(=O)(=O)C[C@@H]1CCC[NH2+]1
",0.1947,0.857634051918,3.8592359989137615
"CN(CCC1([NH3+])CCC1)[C@@H]1CCSC1
",0.9784,0.7685586807529999,4.290854662528656
"COc1ccc(N[C@H](C)C2CC2)cc1F
",3.0447,0.813190513623,2.3642421934756204
"COc1ccccc1[C@@H](NC(=O)Nc1cnccc1C)c1noc(C)n1
",3.0011400000000004,0.7233242686049999,2.983561458511918
"Cc1ccccc1C/C(N)=N\O[C@@H](C)c1nc(C2CC2)no1
",2.84792,0.499722492706,3.212818487659466
"CCOc1cccc(C[NH2+][C@@H]2CCC[C@@H](C)C2)c1
",2.7274,0.847392798193,3.825920595248725
"CC(C)([NH3+])c1cccc(C(F)(F)F)c1
",2.1824,0.728058450636,2.726742124153676
"CCOc1ccc2nc(N3CCC(C(=O)NCc4ccccc4F)CC3)sc2c1
",4.3669,0.62463660893,2.1504281083344114
"C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl
",0.9076,0.711369039133,3.3299110219214807
"C[C@H]1C[C@H](OC[C@@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1
",2.0555,0.793541409483,4.174752414790781
"O=C(c1cn(Cc2ccccc2F)nn1)N1CC[NH+](Cc2ccccc2)CC1
",1.0064,0.728909781003,3.1792103589215746
"COc1cccc(F)c1[C@H]1[C@@H](c2ccccc2)NC[NH+]1CCC1=CN=NC1
",2.8021,0.8197089447020001,4.726287702508287
"CC(C)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
",2.7104,0.8316648684810001,2.1566300086132757
"Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
",2.46742,0.503286081451,2.254155387880885
"COCC[C@H](C)[NH2+]C[C@](C)(O)c1ccc(F)cc1
",1.0216,0.7755824043080001,3.9247293140024984
"Cc1cc2c(N(C)CC(=O)NC(C)(C)C)ncnc2s1
",2.35062,0.944110404681,2.6290978466734902
"COc1ccccc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",2.5099,0.651229884122,2.3963599551769352
"N#Cc1ccc(C[NH2+]C2(c3ccccc3)CCC2)cc1
",2.70108,0.900877031402,3.0284356892906423
"Cc1noc(C)c1[C@@H](C)[NH2+]C[C@H]1Cc2ccccc2O1
",1.91954,0.931130679385,4.023078828242142
"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCN(Cc2cccs2)CC1
",1.16232,0.8319292431,4.041531861531452
"COC(=O)C[C@H]1CN(C(=O)CCl)NC1=O
",-0.7221,0.539491900893,3.686056574338661
"CC[C@@H](C)[C@](C)(O)[C@@H]1CCC[NH2+]C1
",0.7569,0.68179321786,5.3323236940453445
"Cc1nn(C)c(C[C@@H](C[NH3+])c2cccc(Br)c2)c1Cl
",2.7126200000000003,0.907033297734,3.4742049730237587
"CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
",4.60342,0.427404279995,2.702831072839219
"CCC[NH+]1CCCN(C(=O)NCC[C@@H](C)c2ccccc2)CC1
",1.8904,0.8307551791590001,4.012929342445814
"CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(S(C)(=O)=O)ccc21
",2.0681,0.50278276969,2.602943280857477
"Cc1cc(NC(=O)C(=O)NCc2ccncc2)ccc1Oc1cccnc1
",2.83222,0.676250386298,2.122075074264057
"CC1=C(C(N)=O)[C@H](c2cccnc2)N2NC(c3ccncc3)=NC2=[NH+]1
",-1.0058,0.7001352947339999,3.8685869994036937
"COc1ccc([C@H](O)CNC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)cc1
",4.09012,0.598889494054,2.968051829466811
"C[NH2+][C@@H](c1ccc(F)c(Br)c1)c1ccc(C)s1
",3.24072,0.881159141259,3.7398619604522234
"NC(=O)CC[NH+]1[C@@H](C(=O)[O-])CC[C@@H]2CCCC[C@H]21
",-1.7822,0.6597347001030001,5.230296970457172
"COc1ccccc1NC[C@H](O)COc1cc(Cl)ccc1Cl
",3.8538,0.7769780079719999,2.370157197336884
"COC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12
",2.6196,0.557851234212,3.458613305635451
"Cc1n[nH]c(-c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)n3)cc2)n1
",2.75222,0.57735797697,2.5441590979326967
"O=C1/C(=C\c2c[nH]c3ccccc23)SC(=S)N1c1cccc(Br)c1
",5.3362,0.438410445775,2.3164381551605864
"COc1ccc([S@](=O)Nc2ccc(Cl)cc2)c(OC)c1C
",3.80032,0.881588202162,2.88479841548946
"O=C(Nc1ccccc1C(=O)NC[C@@H]1CCC[C@@H]1O)c1ccccc1
",2.8297,0.778910711724,2.5410248965577136
"COc1cccc([C@@H](C)N(C)C(=O)c2coc(COc3cccc(F)c3F)n2)c1
",4.3736,0.562276811362,2.870855171927761
"O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CN1CCCCC1
",2.0742,0.849021986955,2.7809879628214653
"CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2
",2.4598,0.907739950599,1.9168742755619248
"Cc1ccc2c(c1)[C@H](NC(=O)c1n[nH]cc1Cl)CC1(CCOCC1)O2
",3.1743200000000003,0.848624090035,3.9358477626307433
"COc1ccccc1NC(=O)[C@@H](C)n1nnc2sc(-c3ccccc3)cc2c1=O
",3.7283,0.530231468759,2.6942506615786748
"O=C([O-])c1ccc(O[C@H]2N=C(Cl)N=C3N=CN=C32)cc1
",0.2448,0.763440876413,4.278761376432254
"COc1ccc([C@@H](O)[C@H](C)C(=O)NC2CCCC2)cc1
",2.4235,0.868689894403,2.7099185766516296
"N=C1NC(=O)/C(=C/C2=Cc3ccccc3OC2)S1
",2.14407,0.761287192701,3.1727680887138074
"COc1ccc(Cl)cc1NC(=S)N1CCC([NH+](C)C[C@H]2CCCO2)CC1
",2.2035,0.745886086968,3.9369431186597
"C[C@H]1Cc2c(cnn2-c2ccccc2)[C@@H]([NH3+])C1
",1.7376,0.799644233618,3.7166278795842653
"O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",1.4088,0.7103111477320001,2.9160296029237944
"CN(C)N(C(=O)c1cccc(OCc2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1
",2.3715,0.7115266498649999,2.768487534781672
"CN(Cc1cccnc1)c1cc(Cl)c(Cl)cc1N
",3.607,0.8522433148049999,2.208312964453455
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",3.5349,0.6180570494150001,2.6651869417839222
"Cc1noc(NC(=O)c2csc(C#CCO)c2)c1C
",1.94904,0.826658124169,2.9537157069497724
"N#Cc1cccc(CN2C(=O)[C@@](O)(c3cccc(F)c3)c3ccccc32)c1
",3.4800800000000005,0.762450132578,2.7481613004896466
"CCc1cc(OC)c(OC)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.552,0.6943833525800001,2.0973804275482006
"Cc1cc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc12
",2.2808200000000003,0.780314298371,2.865160444369767
"C[C@H]1CCCN1C(=O)CC[NH+]1CCSC(C)(C)C1
",0.7977,0.83445138137,4.755710701757602
"Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)c(C)c1
",4.59866,0.634529663175,2.381945461309618
"CSCCCCNC(=O)c1nc(C2CC2)n2ccccc12
",3.0847,0.789819331645,2.446779005047554
"CC1=C[C@H]([C@@H]2NN[C@H](SCC(=O)Nc3cccc4ccccc34)N2N)N=N1
",2.1429,0.5916267753660001,4.30128180781875
"C[C@H]1c2ccccc2C(C)(C)C[C@H]2c3cccc(C(=O)[O-])c3C(=O)N12
",2.9895,0.797185158443,3.808819127326944
"O=C(CSC1=Nc2ccccc2CS1)Nc1ccc(N2CCCCC2)cc1
",5.2831,0.7350208564030001,2.3256934618380214
"COc1cccc(-n2cc([C@@H](C)Nc3ncnc4[nH]cnc34)cn2)c1
",2.7203,0.5795178250190001,3.105677384019078
"CC[NH2+][C@@H]1CCN([C@@H](C)c2ccc(C)cc2)[C@H](C)[C@@H]1C
",2.73822,0.890858338002,4.411843773423128
"CCOC(=O)[C@H](F)Oc1ccc(Br)cc1C
",2.99502,0.791759694868,2.805041528378604
"Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3)N=C2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
",4.16384,0.510355302037,3.07866540015444
"C#CCN(Cc1ccc(C)cc1)C(=O)c1ccc(Cn2cncn2)cc1
",2.91042,0.640742862095,2.275047335617506
"COCCN1[C@@H](C)CN(Cc2nc(N)c3c(C)c(C)sc3n2)C[C@H]1C
",2.43134,0.87983652925,3.4820820035811253
"Cc1ccc(N2C(=O)CCC2=O)cc1NCc1ncccc1C(F)(F)F
",3.67432,0.819380223802,2.476392951002122
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccccc1OC(F)F
",3.4638,0.821586156652,2.800745429518514
"Cc1cc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)no1
",2.61362,0.655770337151,2.5058090865454528
"COc1cc(C(=O)N(Cc2ccccn2)c2nc3c(C)cccc3s2)c([N+](=O)[O-])cc1OC
",4.77212,0.273616689851,2.465477273685961
"COc1cccc(C(=O)N2CCC[C@@H](C3[NH+]=c4ccccc4=[NH+]3)C2)c1
",-2.0123,0.7221751260529999,3.8217663197408904
"Cn1c(-c2ccc(F)cc2)c[nH]/c1=N\C(=O)[C@@]1(C)CC(c2ccccc2Cl)=NO1
",3.8233,0.687859281677,3.631395196943399
"CC[NH+](CC)[C@H]1CCN(C(=O)NCCCc2c[nH]c3ccccc23)C1
",1.8091,0.664625001647,3.6425293070960008
"COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1
",2.9949,0.611819104032,1.9702259168489284
"C[C@H]([NH2+]CC(=O)N1CCCCCC1)C(N)=O
",-1.1738,0.6696291771890001,3.6321844134005565
"CCc1nc(CCNC(=O)N[C@H]2C[C@@H]2C)sc1C
",2.26402,0.861376970773,3.253888811647712
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1
",3.6563,0.807197611286,3.104573422413047
"CCN(CC)C(=O)[C@@H]1CCCN1C(=O)NCc1nnc2n1CCCCC2
",1.5469,0.8692752982780001,2.9893412921917517
"CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)COc1cccc[n+]1[O-])C2
",2.0172,0.526690596639,4.4971301225821305
"COc1ccc(C[NH2+]CCCC(N)=O)c2ccccc12
",1.1773,0.7529529886290001,2.9702048642173478
"COC[C@H](C)[NH2+][C@H](c1ccc(F)cc1)C1CCC1
",2.2652,0.827186664134,3.881738701757601
"C[C@H]1CCc2nc(NC(=O)Nc3ccc4c(c3)CCC4)sc2C1
",4.4006,0.822097976116,2.7413884236865336
"O=C(CSCC(F)(F)F)N1CCC[C@@H]1c1ccc2c(c1)OCO2
",3.3743,0.8209706155850001,2.957149589455323
"C=C(C)CNC(=S)N1CCCC1
",1.5328,0.5222697335100001,2.4277625404288177
"C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1
",4.0024,0.581072080151,2.4908352146530888
"CCc1c(C)nc2ccc(C)cc2c1Cl
",4.06744,0.678884063308,2.0444456891603893
"COc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1OC
",-0.1904,0.807407289982,1.9274003281399013
"CC(C)C(=O)Nc1cccc(NC(=O)N[C@@H](C)C(=O)N2CCCCC2)c1
",2.8036,0.749216147341,2.447511406536867
"Cc1ccc(C)c(OCCNC(=O)CCC(=O)[O-])c1
",0.32854,0.736155797807,2.3526675825777708
"Cc1cc(Cl)ccc1Oc1ccc(C[NH2+]C(C)C)cc1
",3.91252,0.857970689428,2.7100622239628667
"COc1ccc(Cl)cc1NCC(=O)Nc1ccc2c(c1)OCCO2
",3.1704,0.855897726949,1.9620247772341628
"Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1
",3.04612,0.599304122026,3.0571640834404814
"Cc1cc(C[NH+]2CCC[C@H]2Cn2nc(C)cc2C)on1
",1.04386,0.919328086919,4.631141176420282
"COCCC[C@]1(CO)CCCN(S(=O)(=O)c2ccc(C)c(F)c2)C1
",2.32392,0.759990666944,2.939833077706581
"COc1ccc([C@@H](NC(=O)c2cncnc2)c2nccn2C)cc1
",1.7381,0.7790894024789999,2.688959286280614
"CCO[C@@H]1CCC[NH+](CC(=O)NC(N)=O)C1
",-1.7349,0.5688836682289999,4.7593310518133185
"COC[C@@H]1CCC[NH+]1CC(=O)c1cc(C)n(C2CC2)c1C
",1.31624,0.811427696774,4.483561113704488
"COc1cc([C@H](C)N[C@@H]2CCCc3nc(C)sc32)ccc1F
",4.32742,0.872455519008,3.3029158140938817
"CC[C@H]1CCC2=C(C1)C[C@@H](c1nnc(SCC3=NC(=O)[C@H]4SC=CC4=N3)n1C)S2
",4.5582,0.591669153596,5.126776557865437
"C[C@@H](Cc1c(F)cccc1F)NC(=O)COc1cccc2c1CCC2=O
",3.2199,0.8483695968520001,2.7381962063261174
"CN(C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1
",-2.0214,0.621241489952,5.604088501938326
"CC(C)N1C(=O)C[C@@H](C(=O)[O-])[C@H]1c1ccccc1
",0.7345,0.8032254379960001,3.396611574599045
"C[C@H](c1cccs1)N(C)C(=O)COc1ccccc1CO
",2.8388,0.886287766955,2.587339129421933
"CCn1cc([C@@H](O)Cc2cc(Cl)ccc2Cl)cn1
",3.4859,0.912785414286,2.740650496911273
"CN(Cc1ccccc1F)C(=O)CNc1c(F)cccc1F
",3.1744,0.906759501618,2.0525995236432504
"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
",2.91814,0.391057531852,2.125131832283365
"O=C(C1CCOCC1)N1CCC[C@@H]1C[NH+]1CCCC1
",0.0827,0.80715431503,4.1668555858724465
"Cc1ccc(-c2ncco2)cc1NC(=O)N(C)[C@H]1CCCC[C@H]1C
",4.6924199999999985,0.849827113077,3.1987796544163376
"CC[NH2+][C@H](Cc1ccc(C)c(C)c1)[C@@]1(C)CCCO1
",2.36694,0.866590269565,4.1633581989709
"CC(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
",1.1725,0.77915097918,1.7358576517973765
"CC[C@@H](CSC)NC(=O)NCCc1c(C)nn(C)c1C
",2.0202400000000003,0.813449972957,3.0354624560543866
"Cc1cc2ncn(C[C@H](O)CSc3nncs3)c2cc1C
",2.65784,0.7295688136640001,3.2080013067361435
"COc1ccc([C@@H]2N(c3ccc(OC)c(Cl)c3)C(=O)[C@H]3CCCN23)cc1
",3.867,0.790506255641,2.997633139449721
"COC(=O)[C@H]1CN(C(=O)c2cccc(C)c2)C[C@@H]1C
",1.87612,0.768418865761,2.777062988520973
"CC(=O)c1ccc(N2CCN(CCOc3ccccc3)CC2)c([N+](=O)[O-])c1
",2.9984,0.419849391336,1.9708002875123467
"C[NH+](Cc1ccccc1)[C@H]1CCC[C@H](O)C1
",1.0048,0.791388115073,4.251277359661965
"COc1cccc2cc(C(=O)Nc3ccccc3C[NH+]3CCCC3)c(C)nc12
",2.98282,0.712624212372,3.1645066899618097
"CC(C)C(=O)CSc1n[nH]c(=O)n1C(C)C
",1.4695,0.8030156549799999,2.6696023215021794
"COc1ccc(C(C)(C)CNC(=O)N[C@@H](C)[C@@H](C)CO)cc1
",2.2889,0.724878774904,3.026055003226237
"Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1
",2.45114,0.62751862847,3.058469857448551
"CC[C@](C)(C[NH3+])[C@@H](O)c1cccc(Cl)c1
",2.0316,0.818126078616,3.8323290868772952
"Cc1ccc([C@@H]2CC=CC[C@@H]2[N+](=O)[O-])cc1
",3.07392,0.428592878356,3.2282363664986335
"COc1cc(C(=O)NCCOc2ccccc2)cc(Cl)c1OC
",3.1660000000000004,0.778445496798,1.7603402463466136
"C[C@@H](NC(=O)N(C)CC[C@@H]1CCCC[NH+]1C)c1ccccc1C(F)(F)F
",2.8651,0.813235348053,4.314959358279626
"CCCN1CCN(S(C)(=O)=O)CC1
",-0.0264,0.670147466832,1.8869456840747605
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCC[C@H]4C3=O)cc2)cc1
",2.8389,0.6796670313709999,2.629316129410768
"COc1ccc(C)cc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)S(C)(=O)=O
",2.07442,0.839883019621,3.949841991573689
"COc1ccccc1C[NH+]1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(F)cc1
",1.6649,0.847023775739,4.081236245688574
"C/C(=N\N)c1cccc(O)c1
",1.0749,0.361997988855,2.2898618747587673
"NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(-n2cccn2)cc1
",2.8769,0.758812494007,1.951364478198164
"Cc1nc2ccc(NC(=O)C(=O)NC[C@H]3Cc4ccccc4O3)cc2o1
",2.19462,0.7078354747300001,2.796001483459941
"CC1([C@]2(O)C[C@H](c3ccccc3)ON2)CCCCC1
",3.3116,0.842724469148,3.754153338171324
"CN1CCc2cc(CN3CCO[C@H](c4ccco4)C3)ccc21
",2.8454,0.86484105646,2.9189324636090745
"O=C(CSc1ccccn1)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1
",3.2394,0.5189157639299999,2.4868998875868584
"O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1
",1.7663,0.588294094653,3.357736724678417
"CN(C)c1nc(N)nc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
",1.224,0.728002564498,2.4395258138934324
"C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OC1CCCCC1)C2=O
",2.9991,0.620519201267,3.7361683520924562
"CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
",2.7965,0.8292679464020001,2.7855307650703907
"CC(C)=C(F)C(=O)NCc1csc(=O)[nH]1
",1.3159999999999998,0.777706356682,3.4524131188039173
"Cc1ccc2c(CC(=O)N3CCN(CC(C)(C)O)CC3)c[nH]c2c1
",1.93392,0.906268715788,2.2950872241966778
"Cc1cccc(NCCNC(=O)Nc2cn[nH]c2)[nH+]1
",0.76582,0.608377721541,3.555479433035007
"CC(C)C[NH+]1CCN([C@@H](C)C(=O)NC(=O)NC2CCCC2)CC1
",-0.000199999999997,0.6857470053120001,3.893301497739346
"CC[NH+](CC)CC(=O)Nc1c(C)cccc1N
",0.44042,0.663433947251,3.4358130701348704
"CCc1cc[n+](/C(C(=O)c2ccc(F)cc2)=C(/[S-])NC)cc1
",2.4509,0.397857158918,3.1041286535297576
"COc1cccc(OC)c1[C@@H](C(=O)[O-])[NH+](C)Cc1c(C)n[nH]c1C
",-0.45036,0.743486524658,4.2867050738385455
"C[NH2+][C@@H](Cc1cnn(C)c1)C1(N(C)C)CCCCC1
",0.7889,0.868563404628,4.129071027506285
"CC(C)CNC(=O)NCc1ccc(F)c(Cl)c1
",2.9343,0.848972951963,1.8298909965562764
"NC(=O)CCCCNC(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F
",1.8401,0.7586305913310001,2.8981717237840616
"COC(=O)c1c(NC(=O)COc2ccc(C(N)=O)cc2)sc(C)c1C
",2.2679400000000003,0.7681521990029999,2.0126754443214385
"Cn1nccc1CNC(=O)Nc1cnc(-c2ccccc2)s1
",2.8653,0.771858517285,2.46470653026368
"C=CCN1C[C@H](C(=O)Cl)CC1=O
",0.7863,0.491955143427,3.1935619400195048
"COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H](C)C3)s2)cc1
",3.6409,0.753972317662,2.595448537865233
"COc1ccc(OC)c([C@@H]2C=C3C(=NC(=O)c4c([O-])cc(C(F)(F)F)nc43)S2)c1
",3.615,0.733729735439,4.028477223209815
"C[C@@H](NC(=O)Nc1ccc(-n2ncn(C)c2=O)cc1)c1ccncc1
",1.8487,0.763978013451,2.834532638623628
"C[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H](C)Cc1cccs1
",3.0055,0.7533831638130001,2.6734297943016507
"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](C)C)[C@H]3c1cccc(Cl)c1
",2.1447,0.6982280218189999,3.450773120645712
"Nc1ccc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])cc1
",0.6974,0.637616487244,3.0752691261021785
"COc1cc(Br)c(C(=O)c2cc(C)ccc2C)c(OC)c1
",4.31414,0.7397684541609999,2.1110525273147602
"CCC[NH+]1CCN(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])CC1
",0.3627,0.611212182268,3.3883104263676405
"CC(C)[C@@H](C)NC(=O)c1cc2n(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2=O
",3.3322,0.810362502032,2.9561905825087447
"Cc1cccc([C@@H](C)CNC(=O)[C@H](C)Sc2nncn2C)c1
",2.52402,0.830292616581,2.999987339131509
"NC(=O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
",1.7843,0.496628686615,2.261713679767404
"CC(C)(C)[C@@H](C#N)NC(=O)[C@H]1Cc2cc(F)ccc2O1
",2.18368,0.903015064576,3.4258580455160987
"CC[NH+]1CCN([C@@H]2CC[NH+](C3C[C@H](C)O[C@H](C)C3)C2)CC1
",-1.18,0.721337646464,6.2442753517326
"O=C(NC1CC1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
",0.6787,0.809665143861,2.8567597173423245
"CN(C[C@@H]1CCC[NH+](C)C1)C(=O)Nc1ccc(F)cc1OCC(F)F
",1.858,0.818820911489,4.153439863112896
"O=C(c1cccc(NCCOc2ccc(F)cc2)c1)N1CCc2ccccc21
",4.5195,0.615219253645,1.9663041675519681
"C=CCOc1cccc(NC(=O)N2CCC[C@@H](C)[C@H]2CO)c1
",2.8761,0.8159022726109999,3.08246047910629
"C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O
",1.1676,0.726408024247,3.0008983829133644
"Cc1cc(NC[C@H](O)c2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N
",4.4665,0.5270365420600001,2.914976884905233
"CSc1ccccc1[C@@H](O)[C@H](C[NH3+])c1c(F)cccc1Cl
",3.2601,0.814925227491,3.6729332622456017
"NNc1ccnc(Nc2cccc(F)c2)n1
",1.6449,0.544725607866,2.1049110171543517
"Cc1ccc(O[C@@H]2CCN(C)C2=O)c(C[NH2+]CC(C)C)n1
",0.71892,0.854751191882,4.092226001696354
"N#Cc1c(NC(=O)COC(=O)c2cccc(I)c2)sc2c1CCCC2
",3.89868,0.529928883152,2.318062720467001
"Cc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",1.69002,0.921651895534,2.7065539788009207
"Cn1ncc2c(SCC(=O)Nc3nccs3)ncnc21
",1.5506,0.586603690056,2.463722691943163
"C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nc2c(F)cccc2s1
",3.6024,0.7521000133210001,3.0707699259095502
"FC(F)(F)c1ccc2sc(NCCc3nncn3C3CC3)nc2c1
",3.8961,0.731109236106,2.661112215754724
"CCCCc1nnc2n1N1C(=CS[C@@H]1c1c[nH]c3ccccc13)S2
",4.3902,0.720076669363,3.695495138181317
"COc1ccccc1OCc1cc(C(=O)N2[C@@H](C)CC[C@H]2C)n[nH]1
",3.0103,0.905776608026,3.0833780707059315
"CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2c(C)cc(C)cc2C)CC1
",1.6925599999999998,0.816845785845,2.490507641639791
"COc1cccc(C(=O)NC[C@H]2CCC[NH+]2CC(C)C)c1F
",1.2674,0.8405590482109999,4.221796922990274
"O=C(c1cn(C2CCC([NH2+]Cc3cc4c(cc3Cl)OCO4)CC2)nn1)N1CCCC1
",2.1435,0.784639221271,3.3823359208500783
"O=C([O-])c1csc(-c2cnc3ccccc3c2)c1
",2.3268,0.70581982492,2.6392677928558204
"ClCCN1CCN(Cc2ccnc3ccccc23)CC1
",2.5912,0.8046411249,2.0003603847004316
"O=C(Nc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
",2.7307,0.720753643025,2.6566669025798646
"Cc1c(C(=O)N(C)CCOCC2CC2)nnn1-c1ccc(F)c(Cl)c1
",2.86682,0.7014896504379999,2.5032498983840004
"O=C([O-])[C@H]1[NH2+][C@@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
",-0.3029,0.670875487659,4.344439506303279
"CCCCNc1ncnc2c1cnn2[C@@H]1CCCCO1
",2.7374,0.845571392842,3.0144496355415646
"Cc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1C
",4.43814,0.403904011406,4.181236790780969
"COc1ccccc1C[C@@H](C)N(C)C(=O)Nc1ccc2c(c1)C(=O)CCC2
",4.3091,0.8222808841,2.72215028781811
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",3.1563,0.465044152114,2.4127720575438687
"C=CCOc1cccc(NC(=O)N2CCC[C@@H](COCC)C2)c1
",3.5318,0.764241227318,2.6457281585785086
"Cc1cc(C)n(-c2nc(C)c(C)c(Oc3cccc(C(=O)[O-])c3)n2)n1
",2.05178,0.726525681127,2.80593685490574
"CC(=O)c1cc2c(cc1NC(=O)/C=C/C(=O)[O-])OCO2
",-0.1375,0.625121746359,2.7780139772096195
"CCCn1nccc1NC(=O)c1nnn(-c2ccc(C)cc2)c1C
",2.74294,0.7785001692929999,2.3152149306868512
"Cc1cc(C(=O)[O-])c2cc([C@H](N)C(F)(F)F)ccc2n1
",1.46882,0.913734311616,3.304931493306442
"CSCCc1ccc(NC(=O)[C@@H]2CCCN(C(=O)NCC(C)C)C2)cc1
",3.6082,0.74367548889,2.6005388828276974
"C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1nnc(-c2ccccc2Br)o1
",3.8668,0.661635482855,3.2742401067345765
"COc1ccc(/C=C/C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1OC
",2.0402,0.7303408542300001,2.5945510219214807
"CCC(C)(C)OCCOc1ccc(CC#N)cc1
",3.3366800000000003,0.6812218687270001,2.282547733684224
"COc1ccc(/C(C)=N\N2CCN(c3ccccc3OC)CC2)cc1OC
",3.2586,0.719708741813,2.17886662117868
"CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)CCCC4)CC1
",3.1193,0.448598767156,2.958626305465464
"CCc1cc(C[NH+](C)CC2CC[NH2+]CC2)n(CC)n1
",-0.5465,0.7415699682119999,5.249864834956695
"Cc1csc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)n1
",3.71112,0.733036010422,2.114815664879064
"Cc1ccc(/C=C/C(=O)N(CC(N)=O)C(C)C)cc1
",1.73052,0.8257106240369999,2.1449050521218016
"COc1ccc(Cl)cc1C(=O)/C=C/c1cnc(-c2ccccn2)s1
",4.7632,0.466550753251,2.40825822205022
"C[C@@H](CS(C)(=O)=O)N(C)Cc1c[nH]nc1-c1ccc2c(c1)OCCO2
",1.7128,0.8455115717300001,3.422615845557539
"C[C@@H](NS(=O)(=O)/C=C\c1ccccc1)c1cc2ccccc2o1
",4.0841,0.739250669927,2.6851875991379472
"Cc1nccn1-c1ccc([C@H](C)NC(=O)N[C@@H](C)C(C)(C)C)cc1
",3.97552,0.860815628061,3.0763808134835147
"Cc1ccc(CN(C(=O)c2ccco2)c2nc3nc(C)c(Cc4ccccc4)c([O-])n3n2)cc1
",3.84554,0.375823157075,2.946636822407319
"CN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1Cl
",3.0529,0.829938542202,1.9156532428656077
"O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1CCCN(c2ccc(-c3ccco3)nn2)C1
",3.4999,0.509274703059,2.785022388044979
"CC1(C)CCC[C@H]1NC(=O)CC[C@@H]1CCCC[NH2+]1
",1.5774,0.791897192111,4.535771552436335
"C[C@@H]1CN(C)C(=O)/C1=N/Nc1ccccc1
",1.5626,0.77098993921,2.9180023154984607
"C[C@H](Nc1ccc2nnnn2n1)C(c1ccccc1)c1ccccc1
",3.1518,0.6002812471,2.9263902738319683
"NNC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2
",0.5128,0.3227810293,4.398630074034867
"O=C(C1CCN(c2nc3ccc(F)cc3s2)CC1)N1CCCCC1
",3.6643,0.809385957527,2.119616540253753
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)c1cn(CC(N)=O)nn1
",0.9559,0.8832251392380001,3.4494870326833738
"COC(=O)c1cc(OC)cc(OC)c1C1C(C#N)=C(C)NC(C)=C1C#N
",2.77236,0.825084246842,2.759678940013112
"CCc1nn(C)cc1CNC[C@H]1CCC[NH+](CC)C1
",0.3869,0.7971304001299999,4.639601450059433
"Cc1csc(SCC(=O)N2CCSc3ccccc32)n1
",3.68252,0.7851441466920001,2.435837015550588
"CC[NH2+][C@@H](Cc1cc(Br)ccc1F)c1ccc(F)cn1
",2.9894,0.880501913307,3.6943328772998063
"CC[C@H]([NH2+][C@@H](C)CSC(C)(C)C)[C@@H]1CCCO1
",2.4276,0.793487229797,4.775186436053856
"C[C@@H]1CN2CCC[C@@H]2C[NH+]1CCCC1CC[NH2+]CC1
",-0.5086,0.7325007284180001,5.711578986462135
"O=C([C@@H]1CC(=O)N(c2cccc(F)c2)C1)N(CCc1ccccc1)Cc1ccccc1
",4.4501,0.546347883047,2.494459082214064
"Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1Cl
",3.09732,0.611140749661,3.019177174761821
"COc1cc(C(=O)NC[C@H](C2CC2)[NH+](C)C)cc(OC)c1C
",0.6651199999999999,0.7921524159059999,3.5322519822130265
"CCOc1ncnc(Nc2cccc3cnccc23)c1N
",2.7493,0.7603257757330001,2.3188733808357007
"CCOC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O
",3.3144,0.477218142431,3.19044321434255
"C[NH+](C)[C@H](CNC(=O)Nc1cccnc1-n1cncn1)c1ccccc1
",0.6696,0.619172670099,3.518538098844557
"CCc1ccc([C@H](C)N[C@@H](C)Cc2cc(C)n[nH]2)s1
",3.62382,0.824540581951,3.6233764863439037
"CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C)cc(C)c2)c1
",2.01234,0.863278857609,2.037454661311303
"CCCn1nccc1NC(=O)c1cccc(F)c1Cl
",3.3379,0.917071207359,2.234353152523065
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)C(=O)Cc1cc(F)ccc1F
",2.4592,0.855251618718,4.1673713749318
"COc1ccccc1[C@@H](C)NC(=O)Cc1ccccc1
",3.1151,0.893663536158,1.9868196760273964
"COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1
",3.22822,0.70719906017,2.5719623078897147
"Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc3c(c12)C(=O)CC1(CCCCC1)O3
",5.06802,0.5789485670000001,3.215467674009787
"CC(C)(C)C(=O)NNC(=O)c1cc2ccccc2cc1OC(F)F
",3.2483,0.832082987391,2.275862626475224
"CN(CC(F)(F)F)C(=O)CNC(=O)N1CCC[C@@H](C(F)(F)F)C1
",1.991,0.7967647822830001,3.078391305431654
"NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1
",-2.4065,0.494855562659,3.8896003002188566
"COc1cc([C@H]2C(C(=O)c3ccncc3)=C([O-])C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1O
",3.60754,0.417708429189,3.385070979862533
"COc1cccc(CNC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)c1O
",2.8674,0.765168700205,2.945043950260533
"C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2ccccc21
",3.93922,0.500459590214,1.9978570054074112
"C[C@@H](C(=O)NN)[C@@H](C)[NH+](CCC#N)C1CC1
",-1.0381200000000002,0.322411725941,5.229021650154082
"O=C(CCCNC(=O)N1CC(O)=Nc2ccccc21)Nc1ccc(Oc2ccccc2)cc1
",5.0154,0.427028269741,2.470596814628889
"C[NH2+][C@@]1(CO)CC[C@H](Sc2nnc3ccccn23)C1
",0.2982,0.864181827754,4.505636974534959
"Cn1nccc1C(=O)N(Cc1ccccc1)c1nc2c(F)cccc2s1
",4.0159,0.52863900947,2.3251741048482746
"Cc1noc(C)c1CC(=O)N(C)Cc1ccc(C(C)C)cc1
",3.61594,0.825387378873,2.1081441264175265
"CC(C)C(=O)NCCC[NH2+][C@@H](C)C(C)(C)C
",1.1467,0.667786018082,3.905684942140111
"Cc1ccc([C@H]2CCCN(C(=O)c3cscn3)C2)nc1
",2.86632,0.846480533582,2.9390095824911686
"COc1ccccc1[C@H]([NH3+])[C@@H]1CN2CCC[C@@H]2CO1
",0.8414,0.8928908008930001,3.883817043405192
"CCOCc1cccc(NC(=O)C(=O)NCC2(O)CCCCCC2)c1
",2.3631,0.544374476448,2.285446252427997
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccccc1
",1.4083,0.8128142614920001,2.8162835013414864
"Cc1ccc(S(N)(=O)=O)cc1C(=O)NCc1cccc(C(F)(F)F)c1
",2.59122,0.862271310498,1.9733201225141863
"CC(=O)N[C@@H](CC(=O)N1CCC(Nc2ccccc2)CC1)c1ccc(Cl)cc1
",4.0104,0.743598073191,2.4993342694281746
"Cc1ccc([C@H]2c3c(ncn(N)c3=[NH2+])Oc3ccc4ccccc4c32)cc1
",2.00422,0.453856672936,3.3909603937041255
"Cc1ccc(CC[C@H](O)[C@H](C)c2ccccn2)cc1
",3.48722,0.8672125258319999,2.738662988520973
"Cc1ccc([C@@H](C)N(C)C(=O)Nc2cccc(-c3ncc(C)o3)c2)cc1
",5.18334,0.678748064711,2.7168674392028294
"C[C@@H](Oc1ccccc1C#N)C(=O)NCCCn1cc[nH+]c1
",1.14768,0.7885057540539999,3.625551702831389
"Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1
",4.06052,0.601138813952,3.0302820035811244
"CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1
",4.5265,0.516600358624,3.1313028718277063
"COC(=O)c1ccsc1NC(=O)C[C@@H]1S/C(=N\c2ncccn2)NC1=O
",1.5726,0.748504405976,3.6002654086158685
"CCC[C@@H](O)CNC(=O)N[C@H](c1nccs1)C1CC1
",2.0544,0.720027918642,3.3591213339491297
"CC(C)CCn1cc(C(=O)[O-])c(-c2ccoc2)n1
",1.5527,0.810697061953,3.0803991182996064
"Cc1cc(F)cc(-n2c(C)nc3cc(C(=O)[O-])ccc32)c1
",2.14494,0.726299657625,2.6435712066390664
"CS(=O)(=O)[C@@H]1CC[C@H](OC(=O)c2ccco2)C1
",1.4021,0.77413871555,3.3126930654622164
"CN(Cc1ncnn1C)c1ccc(S(=O)(=O)N2CCCCC2)cn1
",1.0211,0.8115887602140001,2.5343201343067605
"COc1ccc(/C=C(\C#N)C(=O)NCCc2cc(F)cc3c2OCOC3)cc1
",2.96668,0.607795957789,2.563888506201126
"O=C([O-])Cc1c(C(=O)c2cccc(Cl)c2)[nH]c2ccccc12
",2.3447,0.7523116364229999,2.499516905573854
"c1coc(CN(Cc2ccon2)C[C@H]2CCCO2)c1
",2.4488,0.7996858011820001,3.0443933099904346
"Cc1ccc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)c(C)c1
",2.83684,0.603282666961,2.3302481886054025
"COC(=O)CN(C(C)C)S(=O)(=O)c1cc(N)c(Cl)cc1C
",1.80272,0.659361080016,2.4559743896629382
"O=C(CCc1cccc(O)c1)c1ccccc1
",3.2077,0.800393977902,1.5807359695956595
"C[C@H]1CCN(S(=O)(=O)c2cncc(F)c2)[C@H](C)C1
",2.0298,0.831398194152,3.1754574144734566
"O=C(Nc1nc(-c2ccncc2)cs1)c1cnc(Cl)c(Cl)c1
",4.1592,0.691888494278,2.2054090714724714
"CCN(C(=O)Nc1cccc(C#N)c1)[C@@H](C)C(C)C
",3.45658,0.880643965357,2.648164684127133
"CCCCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1
",4.1264,0.752299181753,1.453620060483459
"CCc1nc(C)c([C@H](C)N(C)C(=O)NCc2ccc(C)cc2N(C)C)s1
",4.29094,0.786673478996,3.1516338790643377
"CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O
",3.7119,0.496825937965,4.8241012792581905
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",4.92821,0.473920108632,2.7871674892549483
"O=C(c1c[nH]cn1)N1CCC2=NN=C(C3(c4ccc(Cl)cc4)CCCC3)[C@H]2C1
",3.8478,0.8296195525669999,3.868339508640184
"CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCc1c(C)[nH]c3c(F)cc(F)cc13)C2
",2.8233200000000003,0.556951969943,4.123382815205975
"COc1ccc(-c2csc(C3=C(N)N(CCc4ccccc4)CC3=O)n2)cc1OC
",3.582,0.6128319658899999,2.3884706338115365
"COC[C@H](O)CNc1ncnc(OC)c1N
",-0.5134,0.62594781001,2.962329518295663
"Cc1nc2cc(NC(=O)C(=O)N3CCCC3)ccc2o1
",1.69712,0.808686806085,2.1927797630027737
"O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2
",4.2564,0.489591433002,2.840327988438045
"Fc1cc(Cl)cnc1N1CC[C@@H](Nc2ccccc2)C1
",3.5649,0.914305978852,2.549290484347932
"NNC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1
",0.2339,0.435500095622,4.34756431261733
"O=C(Cc1noc(-c2csc([N+](=O)[O-])c2)n1)NCc1ccccc1
",2.5652,0.542044461061,2.43923347288634
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CCC[NH+](C)C)[C@H]1c1ccncc1
",-0.65286,0.653445454315,4.210958839568138
"Cn1cc([C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[N+](=O)[O-])c2ccccc21
",4.8384,0.259579056329,3.1333267885751424
"COc1ccsc1CN(Cc1ccccc1)C(=O)/C=C/C(=O)[O-]
",1.5916,0.729485849284,2.8071094771158456
"C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2
",3.1118,0.630883824861,3.636731511799258
"COCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccccc2)n1
",2.9823,0.843920356745,2.6285402032502527
"CC[C@@H](C)OC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1
",3.026,0.756094887137,2.932559266705299
"CC[C@](C)(COc1ncccc1Cl)[NH2+]Cc1ccnc(Cl)c1
",3.0945,0.777829907677,3.8947460310837823
"CN(C)C(=O)c1cc(C[NH3+])cs1
",0.1918,0.719981883215,3.4100353114078366
"CN(Cc1cnn(C)c1)C(=O)[C@H]1CCCCC[C@H]1[NH3+]
",0.5693,0.827576087235,3.7377901293047175
"Cc1cc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2S(C)(=O)=O)no1
",0.27722,0.779130623477,3.1098396740496947
"O=C(Nc1ccccc1)[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Sc1ccccc1
",3.5935,0.820506285079,4.487062278123581
"COCC1CC[NH+]([C@H]2CC[C@@]([NH2+]C3CC3)(C(=O)[O-])C2)CC1
",-2.3053,0.6136529275079999,5.9090216810739955
"COc1cccc2c1OC[C@H](NC(=O)NC[C@H](c1ccco1)[NH+](C)C)C2
",0.7767,0.723221046612,4.008207775624357
"CCc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1
",4.41942,0.743792566216,1.7750697742783237
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)CCSc2ccccn2)C1
",1.6293,0.7505310665199999,4.589393861817788
"COc1ccc(CN2CCN(c3nccnc3C#N)C[C@H]2C)cc1OC
",2.07618,0.8179736093209999,2.8437957620462218
"O[C@H]1CCCC[C@H]1[NH+]1CCC([NH2+][C@@H]2CCC[C@H]2Cc2ccccc2)CC1
",1.3119999999999998,0.738126406928,5.143902842120727
"C[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1c1ccccc1
",3.0838,0.925330857602,2.5349799857312743
"BrC1=C[C@@H](c2noc(CSc3ncn[nH]3)n2)SC1
",2.5467,0.8506963503120001,4.125911530292986
"Cc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1C(=O)NC(C)C
",3.0555,0.737553891296,1.997867951002121
"Cc1ccc2[nH]cc(CCC(=O)Nc3ccc(CNC(N)=O)cc3)c2c1
",3.21592,0.54022396605,2.027695601729773
"C[C@H]1C(=O)N(Cc2ccc(C[NH3+])cc2F)C(=O)[C@@H]1C
",0.7086,0.832134904898,3.755548961371652
"O=C(Cc1ccc[nH]1)NCC1(c2ccc3c(c2)OCO3)CCCCC1
",3.3042,0.862335608829,2.6589607995862057
"CN(C)C(=[NH+]CCc1cc(F)ccc1F)N(C)C
",0.0671,0.6266370232240001,3.4299779259919148
"O=C(Cc1c(F)cccc1Cl)N(Cc1cccs1)C[C@@H]1CCCO1
",4.2909,0.730477536713,2.74802617591272
"CC(=O)Nc1ccc(C[NH+]2C[C@@H]3[C@@H](CCC[C@]3(O)c3cccc(F)c3)C2)cc1
",2.4867,0.759155046162,4.3141167814356125
"CCONC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O
",1.3749,0.663304022527,2.8029207804203544
"COc1ccc(CC[NH+]=C(N(C)C)N(C)C)cc1S(N)(=O)=O
",-1.5551,0.534077109435,3.3125254792026717
"C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)n1nnc(-c2ccccc2)n1
",3.0285,0.7876248733050001,2.597111946716653
"Cc1nc2n(n1)C[C@@H](NC(=O)c1cn(C)nc1C(C)(C)C)CC2
",1.36232,0.917146992253,3.3800054812558304
"O=C([C@H]1CCC[NH+]1Cc1ccc(N2CCCC2)nc1)N1CCSCC1
",0.8045,0.8755105778479999,4.234072557680374
"CCc1cccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)c1
",1.9176,0.8064998705349999,2.93187716341982
"C[C@@H](NC(=O)NCCc1ccccn1)c1cnn(C)c1
",1.418,0.8740192876270001,2.646321700318893
"Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC([NH+](C)C)CC1
",0.14762,0.882777883602,3.0693429139012283
"CC[C@H](C)[C@H]1Nc2c(ccc(F)c2F)NC1=O
",2.7435,0.829758498379,3.4139264462350045
"Cc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)N(C)C
",2.07952,0.901959781855,2.3645992858912166
"COc1ccc(-c2cc(-c3cccc(F)c3)nc(N)n2)cc1
",3.5405,0.7836113835549999,1.8620354450988452
"Cc1cc(C)n2nc(C)c(C(=O)NCc3cc(C)oc3C)c2n1
",2.7944,0.801923266291,2.560836476270538
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)C1
",3.64098,0.609923677029,2.9544736716695517
"C[C@@H]1CC[C@]2(C[NH+]=C(N)N2C2CCCC2)[C@H](C)C1
",0.8348,0.735451687912,5.0950640052658285
"Cc1cc(C)c2nc(N(C[C@H]3CCCO3)C(=O)C3CC3)sc2c1
",3.83514,0.828573514322,2.8663976367926
"C[NH+](CCn1cnnc1)Cc1ccc(-n2cnc3ccccc32)cc1
",1.3319,0.5855812238570001,3.761648277989972
"COc1ccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)c2ccccc12
",3.4419,0.552107426273,2.1421466718971924
"Cc1cccc(C)c1C(=O)NNc1c(F)cc(F)cc1Br
",4.10104,0.783746236452,2.3274751993795384
"CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O
",1.77762,0.925111499711,2.69307693007832
"Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(NN)c1
",3.0754200000000003,0.641158408523,2.9139268961978555
"S=C(Nc1c(Cl)cccc1Cl)N1CCOCC1
",3.0224,0.7951591883140001,2.096377158763632
"C[C@@H]1CCC[C@H](OCC(=O)NCc2[nH+]ccn2C)C1
",1.0507,0.877594697444,4.2651501680081525
"N#Cc1ccc(N2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)c(F)c1
",2.67708,0.8397664405859999,3.2690423386803484
"C[C@H]1CCC[NH+](CCCNC(=O)NNC(=O)Cc2cccc3ccccc23)C1
",1.4176,0.454558721783,3.9097515041890327
"Cc1c[nH]c(Cn2cnc(-c3ccccc3)c2-c2cnn(C)c2)c(C)c1=O
",3.30404,0.597152857691,2.8137613264733865
"CC(=O)c1cc2c(cc1NC(=O)C[NH+](C)CCc1ccccc1)OCO2
",1.3138,0.74343534088,3.4322161362665953
"CCC(=O)Nc1ccc([C@H](C)NC(=O)N2C[C@H](C)O[C@@H](CC)C2)cc1
",3.305,0.8433479910289999,3.1830567091190387
"COC(=O)[C@@H](CC(C)C)NC(=O)c1oc2ccc(F)cc2c1C
",3.19782,0.845990156802,2.6272061193274343
"O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCOCC1
",1.0076,0.832174282871,2.6514264281061153
"COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1
",3.97182,0.418275488802,3.2717305034925026
"CC(=O)NC[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2[N+](=O)[O-])C1
",2.3902,0.600137870012,2.9860103816973846
"CC1=C2[C@H](N=N1)NC(=O)C[C@@H]2c1ccc(C(F)(F)F)cc1
",3.3748,0.831795181858,3.78799002617133
"Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2cccc(F)c2)CSC3)c1
",4.62734,0.701775243159,2.4568496557838277
"CN(Cc1cc(C#N)ccc1F)C(=O)Nc1ccccc1
",3.3612800000000003,0.920866598879,1.9487411432483377
"Cc1noc(C)c1[C@H](C)Nc1ccnc(C(N)=O)c1
",1.95844,0.880727572835,3.0116076357456514
"CNS(=O)(=O)c1cc(NC(=O)c2cn3cccnc3n2)ccc1C
",1.19812,0.748033153534,2.4106426776984002
"COc1ccc(CC(=O)NCC#CCOc2cccc3ccccc23)cc1
",3.5895,0.667426378248,2.1310533230843696
"Cc1cccc(N2CCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)[C@@H](C)C2)[nH+]1
",3.35152,0.649263853232,3.6120187802070336
"CC1(C)CCCN1C(=O)NCCNS(C)(=O)=O
",0.1196,0.725855316023,2.6133896587636336
"C[C@@H]([NH2+]C1(CNC(=O)c2cc[n+]([O-])cc2)CCCC1)c1ccccc1
",1.6872,0.625311578188,3.7998004609421563
"CC(C)c1nc(C[NH2+]C2CCN(C(=O)c3ccccc3F)CC2)cs1
",2.7738,0.88399086121,3.1641465774550834
"CCCC1(CCC)NC(=O)N(Cc2nc(N)nc(N(C)C)n2)C1=O
",0.9106,0.7217942317880001,2.9022988394929765
"CCOc1ccc2c(=O)cc(-c3ccccc3C(=O)[O-])oc2c1OCC
",2.6209,0.674635091129,2.647553409379361
"COc1cc(NCC(=O)N2[C@@H](C)CCC[C@H]2C)c(OC)cc1Cl
",3.5586,0.8686637264899999,2.970723048739518
"CC(C)Cn1ccnc(NCc2ccc(S(=O)(=O)N(C)C)cc2)c1=O
",1.7617,0.815227415327,2.278729290475285
"Oc1ccc(Br)c(C[NH+]2CC[C@H]3OCCC[C@@H]3C2)c1
",1.7385,0.874245204205,4.688545435013585
"CSc1ccc(C[NH2+][C@@H](C)c2ccc(OC(F)F)cc2)cc1
",3.8345,0.758825463227,3.4209552122252216
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(C#N)cc1
",3.97468,0.610401455219,2.0560792209950804
"C[C@H]1[C@H](C)CCCN1C(=O)c1ccc(-n2cccc2)nc1
",3.1329,0.83763235227,3.0738522808132407
"CC(C)n1nc(O)c2c(-c3cccc(OC(F)F)c3)c3c(nc21)[nH]c(=O)n3C
",3.1662,0.550836077069,3.1204824697375866
"Cc1cc(C(=O)NCc2ccccn2)sc1C#CCCO
",2.11542,0.8535320518089999,2.705309774278323
"Cc1cc(Nc2cnccn2)nc([C@H]2CC[NH+](C)C2)n1
",0.32062,0.860634644165,4.4287075592207845
"C[C@H]1Cc2ccccc2[C@H]1[NH2+]CC1(CS(C)(=O)=O)CC1
",1.3081,0.899993646486,4.318717532695587
"O=S(=O)(c1ccc(Br)cc1)N1CCN(C2CC2)C[C@@H]1c1ccccc1
",3.6591,0.736670916205,2.5721733753516887
"CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1cccc(Cl)c1
",2.985,0.6735317004699999,2.7920244026969936
"CCc1ccccc1NC(=O)CN1CC[NH+](C[C@H]2CCOC2)CC1
",0.4245,0.810814020384,3.715199830953333
"O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2)N1CCCn1ccnc1
",3.625,0.512578737338,2.7733095309021234
"COc1ccc(C2SCCCS2)c(OC)c1
",3.5725,0.8022337184199999,2.377349144244654
"O=C(/C=C/c1ccc(Cl)cc1Cl)Nn1cnnc1
",2.3684,0.880261557746,2.6672959689783404
"Cc1n[nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1)C(C#N)=C(N)O2
",4.186,0.394471379007,3.3517006737260004
"COc1ccc(C)cc1CC(=O)c1ccc(F)cn1
",2.96312,0.784743748542,2.0142202062240813
"Cc1sc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)nc1-c1ccc(Br)cc1
",4.32022,0.597795292566,3.6195625772254343
"CC(C)c1csc(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)n1
",3.3033,0.5523300629,2.4749962633584492
"CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC[NH+](C4CCOCC4)CC3)nc21
",0.1486,0.8012986102249999,4.446197863926209
"CCOc1ccc2c(c1)CN(CN1C(=O)c3cccc([N+](=O)[O-])c3C1=O)CC2
",2.6053,0.447737476235,2.415579307077463
"COc1ccc(N2CCN([C@H](c3ccccc3F)c3nnnn3C3CCCCC3)CC2)cc1
",4.2376,0.537503722474,2.81399899339916
"O=C(CCl)NCCc1ccc(Cl)cc1
",2.2375,0.794136523363,1.6668462661655123
"COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)NC4CC4)C3)cc2)cc1
",2.6268,0.662998135333,2.4934678902383727
"O=C(c1ccccc1)c1ccccc1NC(=O)[C@H]1COc2ccccc2O1
",3.6961,0.7017342952850001,2.3814841447340114
"O=C([O-])c1cc2nc(-c3ccccc3)cc(C(=O)[O-])n2n1
",-0.8767,0.645860648266,3.01687804024964
"O=C1CCC2(CCN1)CCN(C(=O)CCc1cn3ccccc3n1)CC2
",2.1758,0.921544926871,3.1767481474275536
"CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
",2.959,0.525271269462,3.1890296570800047
"CC(C)CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
",3.298,0.854442924008,2.4652602577850957
"Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",0.64182,0.6973934213899999,3.348893534460116
"Cc1nc(S[C@@H](C(=O)NCc2ccccc2F)C(C)C)oc1C
",3.86364,0.787860680251,2.9048846021349513
"N#Cc1ccccc1NC(=O)COc1ccc(Cl)cc1Br
",3.99168,0.859537543584,1.877198770366979
"C[C@H](c1ccccc1)S(=O)(=O)CC(=O)N1CCCc2ccccc21
",3.1418,0.8452357643699999,2.7451164178958027
"Cc1nc(-c2ccc(CCNC(=O)[C@@H]3Cc4ccccc4C(=O)O3)s2)cs1
",3.62042,0.649636263903,2.9655124647100437
"Cn1ncc2c(N3CCN(C(=O)c4cccc(F)c4)CC3)ncnc21
",1.4648,0.713626764421,2.1876262361766425
"O=C(NC[C@H]1CCN(c2ccccc2)C1)[C@H]1CC=CCC1
",2.9854,0.853468367815,2.880116970639543
"CC(C)NC(=O)c1ccc(N[C@@H]2CCCCC2(C)C)cc1
",4.2055,0.836743358098,2.617770564030572
"C[C@@H](c1cccc(Br)c1)[C@@H](C)[NH3+]
",2.1830000000000003,0.807048676284,3.5983248371735237
"C[C@H]1Cc2ccc(-c3cc(COC(=O)[C@@H]4CCC(=O)N4)no3)cc2O1
",1.9868,0.859161260323,3.3803672042500215
"CNC(=O)c1ccc(CS(=O)(=O)c2nccn2-c2cccc(C)c2)cc1
",2.51422,0.7482198711470001,2.2915005115922185
"Cc1nccn1-c1cccc([C@@H]2CCC[NH+]2CCOc2ccc(F)cc2)n1
",2.51362,0.727160349215,4.137832119784817
"COc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cc(C)ccn4)cc3C2=O)cc1OC
",3.49822,0.546722397805,2.215030127283976
"C[C@H](NC(=O)C(C)(C)C)C(=O)OCC(=O)N1CCCCCC1
",1.483,0.805750328215,2.5680175623955552
"C[C@@H](C(=O)NC1CCN(C(=O)c2ccoc2)CC1)n1cccn1
",1.4581,0.935017431836,2.9010134732638218
"N#Cc1c(NC(=O)CSc2nc([O-])c(-c3ccccc3)c(=O)[nH]2)sc2c1CCCC2
",3.05328,0.461906428193,2.8595860184269206
"Cc1noc(COC(=O)[C@H](C)NC(=O)c2ccccc2)n1
",1.2397200000000002,0.842013560403,2.460229090308504
"C[C@@H]1C[C@@H]1COC(=O)C1(c2ccccc2F)CC1
",3.0565,0.756542583953,3.069862124049596
"C[C@H]([NH2+][C@@H](CO)CC(C)(C)C)c1nccs1
",1.5646,0.831941024401,4.574004380809903
"C#CCN1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1
",-1.0721,0.6538104015890001,2.2293017690632
"CCSc1nc(CC(=O)N(C)CC2=NN=C3CCC[C@@H]32)cs1
",2.8667,0.744954294859,3.776085768765456
"C[C@@](O)(C1CCCCC1)[C@](C)(O)C1CCCCC1
",3.649,0.785507294391,3.268684292457028
"CCCCNc1nc(Cl)cc(Cl)n1
",2.9954,0.619157422894,2.3347243653934413
"COc1ccc([C@H]2C[NH+]=C(N)N2C2CC2)cc1O
",-0.6848,0.6911326198759999,3.7932378815266574
"N#CC(C#N)=CNc1ccc(Cl)c([N+](=O)[O-])c1
",2.59116,0.50167386059,2.693487652074671
"Cc1cc(NC(=O)C(=O)NC(c2ccccc2)c2ccccc2)no1
",2.8273200000000003,0.713279940977,2.07191085156126
"O=C(Cn1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc21)N1CCCC1
",4.0301,0.586859056337,2.3498803061366083
"C[C@@H]1CN(C2CCN(Cc3ccc(Cl)c(F)c3)CC2)CCO1
",3.1642,0.836358589776,2.6771868676665544
"CCCOc1ccccc1CNc1c(C)cccc1C
",4.70434,0.783731323282,1.7703020302092511
"CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)c1ccc(CO)s1
",-0.0719,0.794719229462,4.63236312710118
"C[C@H](CCCO)NC(=O)Cc1cccc(N)c1
",1.0885,0.655677415785,2.434349358160897
"Cc1c(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)oc2ccc(F)cc12
",5.92352,0.371631928308,2.726105236060217
"CCCNC(=O)C(=O)Nc1ccc(-n2cnnn2)c(C)c1
",0.43542,0.811369869275,2.2219163714100048
"COc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)n3)CC2)c(OC)c1
",0.49102,0.6909901137510001,3.16672336945704
"COCc1cc(C)nc(N/N=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C#N
",2.4776,0.4857320798,3.0017504749921446
"Cc1ncc([C@@H](C)[NH2+][C@@H]2C[C@@H]2C2CCCCC2)s1
",3.04472,0.8805366716769999,4.5500348814401
"Fc1ccccc1NC1CC[NH+](C2CCSCC2)CC1
",2.1805,0.891991997102,3.748906668924685
"CC1(C)[C@H]2CC[C@@]3(C)Oc4oc(C(=O)[O-])cc(=O)c4C[C@@H]3[C@]2(C)CC[C@H]1O
",1.9103,0.809651646023,4.8328475034651115
"Cc1cccc(CC[NH2+]C[C@H]2COc3ccccc32)c1
",2.27712,0.828802960727,3.4569046550982816
"COC(=O)[C@H](c1ccccc1F)N1CCc2nn(C)c(=O)cc2C1
",1.1918,0.800503564533,3.031012568365174
"Cn1c(C(=O)NCCNC(=O)c2ccncc2)cc2ccccc21
",1.7331,0.7079124746,2.057147854157241
"CCN(CC)S(=O)(=O)CC(=O)Nc1ccc(Cl)cc1Cl
",2.6035,0.863895255981,2.236494605260813
"CN(Cc1ccccc1)C(=O)NCCC(=O)N1CCCCCC1
",2.6207,0.90461996345,1.8786495631836235
"CC1CCC(C[NH3+])([C@@H](O)c2ccccc2Br)CC1
",2.9209,0.87776306892,3.7254277276805037
"Cc1cc(OC[C@@H](O)C[NH+]2C[C@H](C)O[C@H](C)C2)ccc1Cl
",1.0802200000000002,0.86598187816,4.570248241820504
"COc1cc(C)cc(C[NH2+][C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1
",2.07852,0.822661092562,3.324269465467042
"O=[N+]([O-])c1ccccc1[S@@](=O)c1ccccc1
",2.7615,0.6151222723049999,2.665175421990684
"O=C(NC1CCC(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(F)cc2)CC1)c1ccccc1
",3.2877,0.7407335018510001,2.4965046126463992
"CCc1noc(CC)c1CNC(=O)c1ccccc1NC(=O)NC(C)C
",3.2593,0.6960772511489999,2.440189104848276
"Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(C(=O)NC(C)C)CC1
",0.7003199999999999,0.845015358594,2.6128231425311568
"CCN(CC)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c2[nH]c2ccccc32)cc1
",1.3415,0.7262033745640001,4.063305441399912
"O=C(CCSC1=[NH+]CCN1)N1CCOCC1
",-1.9917,0.640839125445,3.679866314955533
"Cc1c(C(=O)NNC(=O)c2ccco2)oc2c1C1(CCC2)SCCS1
",3.22492,0.768671927775,3.575552384019077
"CCC1([C@H](O)[C@H](C[NH3+])c2ccc(F)cc2F)CCCC1
",2.6216,0.8549923847149999,4.0326308194088725
"C=CC[NH2+]Cc1nc(C[C@H]2CCCO2)no1
",0.0405,0.562442283767,4.3263376346473965
"COc1ccccc1NC(=O)[C@H](C)Oc1cccc2ccccc12
",4.2544,0.732891924024,2.1159291859461664
"CCCNC(=O)/C=C(/C)c1ccccc1OC(F)F
",3.2175,0.792842044628,2.2408519021043998
"O=C(NCCCOC(=O)n1ccnc1)c1cc2ccccc2oc1=O
",1.7943,0.564433343054,2.3869262361766417
"NS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCC3)nc2)CC1
",0.5358,0.837056072878,2.2082493198271216
"CN(CC(C)(C)O)C(=O)c1ccc(F)cc1C#CCCO
",1.4025,0.833713552983,2.7175507632893123
"O=C(Nc1ccc(Br)cc1F)c1nc(-c2cnccn2)no1
",2.6805,0.764976787965,2.3886266538900536
"CCCc1cc(NC(=O)/C=C/c2ccc3c(c2)OCCO3)n(C)n1
",2.7957,0.85244007079,2.4791886568328265
"COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1Br
",4.2330000000000005,0.5900746831920001,1.9196198679319263
"O=C(C[C@@H]1CC(=O)Oc2ccccc21)Nc1ccc2[nH]ccc2c1
",3.5894,0.557873483307,2.8427299408434425
"CCNC(=O)c1cc(NC(=O)c2cccnc2-n2cccn2)nc2ccccc12
",2.8175,0.545497827615,2.347617119323424
"COc1cccc(-c2nc(C[NH+](C)CCO)cs2)c1
",0.8257,0.836207267404,3.6907520144438766
"Cc1occc1C(=O)NCC(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1
",2.28772,0.663158829522,2.792262199590548
"CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=O
",3.3701,0.279123834366,2.425768779454888
"C[C@@H](C[NH2+]C(C)(C)C)N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",-0.1217,0.756251977125,6.039614511658415
"COc1ccc(OCc2nc3ccccc3n2CC(=O)N2CCOCC2)cc1
",2.4827,0.655766508059,2.0374430043249525
"CC/[NH+]=C(\[S-])Nc1ccc(OC(F)(F)F)cc1
",1.0005,0.49238332168,3.3892689229776805
"Cc1cnn([C@H]2CCCN(C(=O)c3cc(Cl)c(Cl)n3C)C2)c1
",3.3141199999999995,0.8261713738840001,3.1105371468955223
"CC1(C)C[C@H](Nc2cccc(-c3ccn[nH]3)c2)C(C)(C)O1
",3.8347,0.8725005896860001,3.3964004071272784
"Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccccc2F)cc1
",3.84642,0.7292951087639999,2.9232857129193253
"Cc1ccc([C@H](C)N(C)C(=O)c2cnc(Cl)c(Cl)c2)cc1
",4.53002,0.743543821032,2.5374074200964682
"CCCCN(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
",4.7453,0.646864336426,3.028552999756185
"O=C([O-])c1ccc(/N=C2/N=CN=C3N=NC=C32)cc1
",0.8702,0.791059525661,3.893924747720322
"CCC(CC)[C@H]([NH3+])c1cc(F)ccc1C
",2.85332,0.785360282227,3.370305420492505
"COc1ccccc1C[C@H](C)N(C)C(=O)NCc1cccs1
",3.5293,0.8644770305339999,2.6153792817041293
"O=C1C[NH+](CCC(=O)Nc2cccc(C(F)(F)F)c2)CCN1
",0.0487,0.755352913937,3.830103603389849
"CN(C)C(=O)CCNC(=O)C[C@@H](O)c1ccc(Cl)cc1
",1.358,0.841977837684,2.492806045797975
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1
",4.088019999999998,0.649475598747,3.6988774601896894
"C[C@@H]1C[C@H](N2CC=C(c3ccc(F)cc3)CC2)C(=O)O1
",2.6188,0.77469460224,3.2500334841125897
"CCNC(=O)c1cccc(C[NH2+][C@H](C)Cn2c[nH+]c(C)c2C)c1
",0.82084,0.7928327347480001,4.383771209277807
"O=C(NC[C@@H]1CCCO1)c1ccc(Cn2ccccc2=O)o1
",1.3984,0.915292649062,2.730778110798424
"O=C(O[C@H](C1CC1)C(F)(F)F)c1cnc([C@H]2CCCO2)s1
",3.4923,0.7788328531640001,3.836895596463108
"C[C@H](CCc1ccccc1F)C(=O)N1CCC[C@@H]1CN1CCOCC1
",2.7176,0.788648711522,3.0108364350192516
"CC[NH+](Cc1c(Cl)cccc1Cl)[C@H]1CCS(=O)(=O)C1
",1.5853,0.921939122393,4.3374339944381335
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCO[C@H]1C
",1.2594,0.792560454557,3.6925702557691653
"C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CC1)c1ccc(-c2ccccc2)cc1
",3.9318,0.846509397446,2.570204542299013
"Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1
",1.98794,0.696855390751,2.258330358343006
"c1ccc(C[NH+](Cc2ccccn2)C2CCCCC2)cc1
",2.9994,0.88227367295,3.5602258122306476
"CCn1cnc(S(=O)(=O)N[C@H](C)[C@H]2CCCC[NH2+]2)c1
",-0.3143,0.80659294638,4.613062988520972
"C[C@@]1(c2noc([C@@H]([NH3+])CCS(C)(=O)=O)n2)CCCO1
",-0.1871,0.830904873897,4.550702041775411
"C=CCn1c(SCc2c(C)noc2C)nnc1[C@H]1COc2ccccc2O1
",3.87374,0.456334822435,3.119960985420102
"Cc1cccc(S(=O)(=O)N[C@H]2CCN(CC(F)(F)F)C2)c1
",1.90992,0.926694377213,2.658716731837359
"COC(=O)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1nc(C)c(C)[nH]c1=O
",1.33304,0.833586486942,3.595112372402162
"C[C@@H]1C[C@@H]1NC(=O)Cn1cccc1C(=O)[O-]
",-0.6238,0.76680181895,3.624966455944072
"CNC(=O)c1ccccc1NC(=O)CN(C)C(=O)c1cccs1
",1.8184,0.883081965291,1.993046263358448
"C=CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
",2.3772,0.773490249249,2.1901540216881923
"Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(Cc2cccc(O)c2)C1
",1.4691,0.845168324928,3.8900664232150226
"CC[C@@](C)([C@H](Cc1cc(C)nn1C)[NH2+]C)[NH+]1CCCCC1
",0.07032000000000001,0.786646815095,5.306106206542684
"CN(C)C(=O)c1ccc(F)c(NC(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)c1
",4.2539,0.808937945148,2.997128369624951
"CCO/C([O-])=C1\C(=O)N=C(SCC(=O)Nc2ccc(F)cc2)[C@H](C#N)[C@H]1c1ccccc1F
",3.10718,0.506037745816,3.669760608789225
"Cn1c(SCC(=O)NC2CC2)nc2sccc2c1=O
",1.3657,0.690613960758,2.2823261568772004
"COc1ccc(CCC(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OC
",3.7579,0.665452746775,1.9013015831242013
"CCCNC(=O)c1cccc(CNc2nc(C)cc(C)c2C#N)c1
",3.32202,0.839640006092,2.153957717882097
"CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3nc4cccnc4n(CC)c3=O)C2)CC1
",1.8295,0.657520819988,2.9372475690211277
"Cc1ncccc1C[NH+]1CCC(OC[C@H]2CCCO2)CC1
",1.13292,0.894700733469,4.13175661690984
"CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1[NH3+]
",-0.1374,0.6856276528949999,3.903531779184988
"CC(C)CNC(=O)[C@@H](C)[S@](=O)c1cccc(F)c1
",2.094,0.8947564838950001,3.211742932526831
"Cc1cc(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c(C)n1C[C@H]1CCCO1
",3.63924,0.549327044635,2.8925752699150302
"C[C@H]1CCCC[NH+]1CCNC(=O)Cn1cc(C(F)(F)F)ccc1=O
",0.4406,0.830135768484,4.209832163671789
"COC(=O)c1ccc(C)c(NC(=O)C2(CC(=O)NC(C)C)CCCC2)c1
",3.19522,0.7518619035490001,2.310179435292479
"Cc1cccc(C[NH+]2CCCN(S(C)(=O)=O)CC2)c1
",0.04522,0.875012400004,3.9284925079126713
"Cc1c([C@@H](C)[NH2+][C@@H]2CC=CCC2)cccc1[N+](=O)[O-]
",2.63632,0.5125965994730001,4.243109432642888
"COCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
",2.1775,0.670931089366,2.2794581742937474
"CN[C@H]1[C@H](C[NH+](C)C[C@H](O)COC)C(C)(C)OC1(C)C
",-0.7,0.605633581637,5.347435505537168
"C[C@@H](CC(=O)[O-])NC(=O)c1ccc2c(c1)NC(=O)CO2
",-0.7242,0.78812284138,3.10688404113597
"Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(-c2ccccc2)n1
",3.59222,0.382553617457,2.7754568834058158
"O=C1CCCN1C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1
",3.3145,0.608184478316,2.2048229292780466
"CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2ccc(C)c(C)c2)CC1
",1.87854,0.8048253850570001,3.8077343975937374
"Cc1ccc(NC(=O)C(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1C
",4.67148,0.516198263051,2.0718877081997675
"COc1ccccc1/C=C/C(=O)Nc1ccc(NC(C)=O)cc1Cl
",3.9589,0.7789647757029999,1.9114681656432904
"Cc1cc(C)cc(NC(=O)C(=O)NCC2(C)Cc3ccccc3C2)c1
",3.16324,0.834149631445,2.4375450823304874
"O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)C1CCCC1
",1.3112,0.636245615647,1.9970176499907275
"COC[C@H](C)NC(=O)Cn1cccc2cc(C(F)F)nc1-2
",2.0766,0.891676291181,3.0346519963913163
"Cc1ccc(C(=O)NCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1C
",0.39374,0.732508806197,3.8724815771204817
"CCN(C[C@H]1CCOC1)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1
",1.5131,0.804585303834,3.2505265452430168
"CC[C@@H](CC1CCCC1)C(=O)N1CCN(C(=O)C[NH+](C)C)CC1
",0.4082,0.7856140849850001,3.5799695265855007
"O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(ccc3ncccc13)N2
",5.5618,0.561286093517,2.8802254753627765
"CC[C@@](O)(C1CC1)[C@@]1(C#N)CCc2ccccc21
",2.94528,0.875712732551,3.960354394065295
"CC[NH+]1CCC[C@@H]1CN(C)[C@@H](c1ccccc1)[C@@H](C)[NH3+]
",0.3571,0.790832448178,5.161534153043506
"CC[C@H](C)CS(=O)(=O)c1nc2ccccc2[nH]1
",2.3827,0.908815308058,2.9121153156077053
"CC[C@H](NC(=O)C(=O)Nc1ccc(SC)cc1)c1ccncc1
",3.0095,0.6463929036739999,2.60937041785769
"CCn1ccnc(SCc2cc(C)ccc2C)c1=O
",3.17234,0.7917645887010001,2.270073616964284
"O=C(NCc1ccc(F)c(CO)c1)[C@@H]1CCCN(CC(F)(F)F)C1
",2.2085,0.8047727874160001,2.7302379728114765
"COc1ccc(O[C@H](C)CNC(=O)NCc2ccc(O)c(F)c2)cc1
",2.8066,0.714185183599,2.4911000213817154
"Cc1cccc(NCc2c(F)cccc2F)c1
",3.88532,0.8201525661579999,1.7479790818405547
"COc1ccc(OC)c(CN2CCN(S(=O)(=O)N3CCCCC3)CC2)c1
",1.5521,0.7528010213099999,2.101957763891935
"CS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1
",3.534,0.575896941849,2.158538313893432
"CCN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S
",3.6602,0.592131925794,2.6181360062011247
"CCOCc1ccccc1NC(=O)c1ccc(C(=O)N(C)C)cc1
",3.1772,0.874043524883,1.822801116274748
"Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C[C@@H]1COc2ccccc2O1
",3.42384,0.448501211516,2.8427270280236634
"N#Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1F
",3.3855800000000005,0.606324955136,2.1752069298641463
"Cn1cc[nH+]c1C[C@H]1CCC[NH+](Cc2c(F)cccc2Br)C1
",1.7784,0.857056360839,5.331245094490906
"O=C(Nc1cccnc1)C1CCN(Cc2nc3ccccc3[nH]2)CC1
",2.8086,0.763812886912,2.0663472860726912
"CC(C)C[C@H](CNC(=O)[C@]1([NH3+])CCC[C@@H](C)C1)C(=O)[O-]
",-0.2944,0.7253020332179999,4.608698134617673
"O=C([C@@H]1CCCC[C@H]1C(F)(F)F)N1CCC(CCN2CCOCC2)CC1
",3.3160000000000003,0.741261024351,3.2385038255204064
"C[C@H](NC(=O)NCCc1ncnn1C)c1ncc(-c2ccccc2)o1
",2.073,0.718845626594,2.9595235378652323
"CCOC(=O)c1sc2nc3c(cc2c1NC(=O)N1CCN(CCO)CC1)CCC3
",2.1035,0.7253345375939999,2.608398007712143
"CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)C1
",2.53186,0.708939246538,4.054697769936484
"Nc1nnc(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)s1
",0.6952,0.785893613425,2.9412764103267577
"CC(C)[NH+]1CCC(NC(=O)Cn2c(=O)sc3ccccc32)CC1
",0.6349,0.877690023025,3.415718234512295
"CN(N[C@H]1OC(=O)c2ccccc21)c1ncc(C(F)(F)F)cc1Cl
",3.5638,0.655850956811,3.2701960147695166
"CC(C)Cc1nnc(NC(=O)NCC[C@@H](O)c2ccccc2)s1
",2.9818,0.719031197836,2.681487577621004
"C[C@H]1C[C@H](NC(=O)c2ccc3c(c2)COCO3)CN1c1ccccc1
",2.9503,0.926104990741,3.039550844924416
"Cc1nc(CCNC(=O)[C@@H]2CC(=O)N(Cc3ccncc3)C2)sc1Cl
",2.20732,0.838085282014,3.022323537865232
"Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3CC[C@@H](C)[C@H](O)C3)C2)c1
",2.3849400000000003,0.883426193038,3.2006644774562227
"Cc1cc(OCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)ccc1[N+](=O)[O-]
",3.64072,0.575697132439,2.5368875650145526
"C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccccc1S(C)(=O)=O
",2.504,0.6738676859389999,2.749261032757381
"COc1cc(C2=CC(=O)C[C@](C)(O)C2)ccc1O
",1.8981,0.8436081605500001,3.0610155141797195
"CN(C)C(=O)c1ccc(CN(CCc2cccc(F)c2)C2CCCC2)[nH]1
",3.8429,0.791908497692,2.579244042478214
"COc1ccc(-n2ccnc2C[NH+]2CCn3nc(C(=O)[O-])cc3C2)cc1
",-0.9604,0.669879991449,4.290675329613788
"C[NH2+]C(C)(C)C(=O)NCc1cccnc1Oc1ccc(F)cc1F
",1.7401,0.8507161986499999,2.915006929864143
"COC[C@H](C)CNc1ncnc(OC(C)C)c1N
",1.5404,0.774896352043,3.0451037402393752
"CC(C)=NNc1nc2cc(C)c(NC(=O)c3ccccc3F)c(C)c2s1
",5.11224,0.475558302529,2.5573217971559683
"CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
",1.9222,0.7959409773109999,2.62113525869443
"CC(C)n1ncc2c1N=C(O)CS[C@@H]2c1ccc2ncccc2c1
",4.4364,0.718005944346,3.594465640795663
"CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cccc(Cl)c2)CC1
",2.5789,0.8771334212649999,2.481583503233852
"CS(=O)(=O)NC[C@H]1CCCN(C(=O)Cn2nnc3ccccc32)C1
",0.2191,0.851488300297,2.731638816085848
"Cc1cc2ncc([C@H](C)NC[C@@H](C)Oc3ccccc3Cl)c(C)n2n1
",4.11764,0.692534602624,3.2197734130412297
"O=C1CCCN1C[C@H](NC(=O)N1CCN(c2nccs2)CC1)c1ccccc1
",2.3384,0.8389478697939999,2.8380556437246103
"COCC[C@@H](O)Cc1ccc(O)cc1
",1.3321,0.7548945310199999,2.352240461345225
"O=C(c1cccc(OCC(F)F)n1)N1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1
",1.3973,0.8659838282160001,4.6351853194520665
"CC(C)c1noc2nc(C3CC3)cc(C(=O)N(C)[C@@H](C)CC#N)c12
",3.59778,0.817025591214,3.436582502128312
"CS(=O)(=O)CCCNC(=O)NCCc1cc(F)ccc1F
",1.2412,0.751185063609,2.1439869402702256
"CS[C@H]1CCC[C@H]1NC(=O)NCc1ccnc(OC2CCC2)c1
",3.0962,0.827924332281,3.383516755033225
"CCO[C@@H]1CCCN(C(=O)N[C@@H](Cc2ccc(F)cc2)C(C)C)C1
",3.6033,0.8404598783789999,2.957942371374534
"O=C(NCC1(c2ccncc2)CC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
",2.6371,0.533780340203,2.4901389488510084
"Cc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)N(C)C(C)C)cc1
",2.41632,0.880804436152,2.90803068508426
"O=C(Nc1ccccn1)c1c(-n2cnnn2)sc2c1CCC2
",1.8598,0.8027485989759999,2.5700530613287693
"C[C@@H]1CCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C[C@@H]1O
",1.2054,0.672545476837,3.235280467626427
"Cc1cccc2nc(CS(=O)(=O)CC(=O)N[C@@H](C)C(C)C)cc(=O)n12
",1.0784200000000002,0.836994427221,3.0949931130661508
"CC1=C[C@@H](c2c(-c3ccccc3)ncn2Cc2noc(-c3ccco3)n2)N=N1
",4.6521,0.485463540052,3.5876527842567194
"CN(CCc1cccs1)c1ccc(F)cc1C(N)=[NH2+]
",1.0305,0.642616361476,2.9013276082560133
"CCC[NH2+]CC/C=C(/C)c1ccc(C)c(C)c1
",3.07024,0.71733276345,3.433729102298821
"CCc1ccsc1C(=O)Nc1c(C)nn(CCOC)c1C
",3.02254,0.882544036531,2.394087387010419
"CCC(=O)Nc1ccc(F)c(NC(=O)NCCCn2nc(C)nc2C)c1
",2.5943400000000003,0.657343575077,2.3072660279252
"CCC(=O)NCc1cc(Br)ccc1OC(F)F
",3.0767,0.896686235928,2.073441832676677
"O=C(c1cc(Br)c2c(c1)OCCO2)N1CCc2ccc(F)cc21
",3.5623,0.743563893111,2.3747950177290797
"CCNC(=O)c1cccc2[nH]cc(CN3CCSCC3)c12
",2.4664,0.911411199175,2.428042359398121
"Cc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)c(N)c(Cl)c3)CC2=O)cc1F
",4.01472,0.74271105104,2.6716738388228887
"c1ccc(-n2c(SCc3nnc(-c4ccco4)o3)nnc2C2CC2)cc1
",4.08,0.458421695369,2.4316878311220016
"C[C@H](NCc1ccnc(O[C@H]2CCOC2)c1)c1ccc(C(F)(F)F)cc1
",4.1189,0.803621457063,3.1170936384102204
"Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)Nc1cccc3ccccc13)O2
",3.87652,0.731822247494,2.5829645603830187
"COc1ccc([C@@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)cc1CN1CC([N+](=O)[O-])=CN1
",-0.8988,0.4616700867,4.6854127461696615
"O=C(c1ccc(O)cc1)C1CCN(C(=O)NCC#Cc2ccccc2)CC1
",3.0482,0.643843385164,2.275043121601336
"CS[C@H]1CCC[C@@H](NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C1
",-0.2302,0.731913404261,4.432922689441615
"CC(=O)c1ccc(NC(=O)CCn2nnc(-c3cccc(F)c3)n2)cc1
",2.7106,0.6851328469499999,2.0968758512100223
"COc1ccc(S(=O)(=O)N(C)C)cc1NCc1nc(C)cs1
",2.32252,0.874126833292,2.2236325879559864
"COc1ccc(NC(=O)CSc2ncn[nH]2)cc1
",1.5441,0.8081884655079999,1.9407852484771235
"Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N(CC(=O)[O-])C2=O
",0.35842,0.753609077377,2.3343278079918672
"CN(C(=O)Cn1cccc(C(F)(F)F)c1=O)C1CCOCC1
",1.5045,0.856820519348,2.5292725879559885
"Fc1ccc(OCCSc2nnc3[nH]c4ccccc4n23)cc1
",3.5208,0.439403772605,2.3609341168652382
"COc1ccc(C)cc1/C=C/C(=O)NNC(=O)Cc1nc2ccccc2n1C
",2.29362,0.527875364837,2.3196868046431884
"Cc1c(NCc2nnnn2-c2ccc(C(F)(F)F)cc2)cccc1C(N)=O
",2.70052,0.7102074901279999,2.2949235002995607
"C[C@@H](NC(=O)N1CCC(n2cc[nH+]c2)CC1)c1ccc(Cl)s1
",3.1248,0.905239305673,3.8964901643698515
"CCCC[C@@H](COC)NC(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1
",2.8717,0.746750684515,2.752601896526329
"COc1cc(CCNC(=O)N[C@H]2CCCc3occc32)ccc1F
",3.3466,0.866115606954,2.848350590628442
"O=C(COc1ccc(Cl)cc1Cl)NC[C@H]1OCCc2ccccc21
",3.8024,0.8491031868209999,2.5944402227354644
"Cc1[nH]/c(=N\C(=S)NC(=O)c2cccs2)sc1C(=O)N(C)C
",1.76352,0.8129439904960001,3.2073418187252187
"CCOc1ccc(C(=O)N(CC)Cc2cccc(F)c2)cc1[N+](=O)[O-]
",3.7949,0.547539288354,2.000959597380655
"Cc1nc(-c2cccc(C(=O)Nc3nccn(C)c3=O)c2)no1
",1.39102,0.7920560327830001,2.2896616664649585
"Cc1cc(=O)oc2cc(NC(=O)CC3(CC(=O)[O-])CCCC3)ccc12
",2.13042,0.8423277331219999,2.7938006867260943
"Cc1ccccc1CNC(=O)c1c[nH]c2nccc(Cl)c12
",3.45472,0.761378949419,2.234425158893707
"C[C@@H]1[NH+]=c2ccccc2=C1SCCNC(=O)/C=C/c1ccccc1
",0.4599,0.60643363726,3.6032793913928933
"COC(=O)C1=C(C)N=C(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(F)cc3)C2)[C@H]1C
",2.2182,0.7492692283779999,3.2596910434436355
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
",3.0163,0.522580382196,2.2730835444512043
"CCCOc1cccc([C@H]2NC(=O)c3oc4ccccc4c(=O)c32)c1
",3.4146,0.777057823249,2.7614716147883094
"CC[C@H](NC(=O)/C=C/c1ccc(NC(C)=O)cc1)c1ccc2c(c1)OCCO2
",3.6969,0.7287443853219999,2.663577346351252
"Cc1ccc(CC(=O)N[C@H](C)c2ccc(-c3ccncc3)cc2)cc1O
",4.1825199999999985,0.699753531453,2.4375402526907117
"Cc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc(F)cc2)c1N
",3.26342,0.530246835589,2.278909592512884
"CC(=O)N[C@@H](CC(=O)OCc1cn2ccccc2c1C#N)c1ccc(Cl)cc1
",3.77508,0.624528406327,2.89900934975924
"CC(=O)Nc1ccc(C)c(NCc2ccc(OC(F)F)cc2)c1
",4.166919999999998,0.807140159165,1.8933215037430653
"CC[NH2+][C@H](C1=CCCCC1)[C@@]1(C)CCCO1
",2.0078,0.729960703458,4.802333757802982
"CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1
",3.4514,0.435246124463,3.1522297971916604
"Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1O
",2.59302,0.823433081202,2.423985076713425
"CCc1ccsc1C[NH2+]Cc1cnc(C)n1-c1ccccc1
",3.06822,0.7367817286139999,3.353757251417525
"C[C@@H](NC(=O)N1CCN(C(=O)N2CCOCC2)CC1)c1ccccc1
",1.527,0.891454629603,2.4910869994036933
"CCCCN(Cc1ccccc1F)C(=O)[C@H]1CCS(=O)(=O)C1
",2.3891,0.8063640092730001,2.7196511443734543
"C[C@@H]1CCCC[NH+]1CCCNC(=O)c1cccc(-c2cc(N3CCCC3)ncn2)c1
",2.321,0.6914772836190001,3.904027063748632
"NC(=O)[C@@H](c1ccccc1)N1CCn2c(nnc2C2CC2)C1
",1.1977,0.930842361689,2.900690164369852
"C[C@@H](NS(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccc(Cl)cc1Cl
",3.4736,0.6624948298409999,2.6426884637373598
"C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(C[C@H](O)c2c(F)cccc2F)C1=O
",2.9541,0.786713452644,3.2448357908425507
"CCn1c(=O)cc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21
",2.7576,0.609139082129,2.153436806454602
"Cc1nnc(SCC2=NC(=O)C3=C4CC[C@@H](C)C[C@H]4SC3=N2)n1C
",2.78482,0.769576648139,4.369103410072447
"C[C@H](NC[C@@H]1CSc2ccccc21)c1ccccc1Cl
",4.8801,0.826281083274,3.060473606966143
"CCCCn1nnc(N)c1CCC
",1.6129,0.758861448431,2.6660089807780576
"C[C@@H](O)C[C@@H](C)CNC(=O)[C@@H]1CCCN1c1ncnc2sccc12
",2.1833,0.839113689732,3.5990115702631256
"CCC[NH+]1CCCN(C(=O)c2ccc(CNC(=O)OC(C)(C)C)o2)CC1
",1.4451,0.8352787984800001,3.880949868075328
"Cc1cncc(C(=O)N2CCC[C@H]3CCC[C@@H]32)c1
",2.79472,0.756054641257,2.9046055064913285
"CC(C)CNC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
",2.7135,0.885682798024,2.725228667168292
"C[C@@H](C#N)Sc1nnc(-c2ccc(F)cc2)n1N
",1.80218,0.67904523719,2.7934735738343512
"CC(C)N(C)S(=O)(=O)N1CCC[C@@H]1C(N)=O
",-0.4789,0.758655811566,2.923580626943112
"CC(C)[C@@](C)(CC(=O)N[C@H]1CCCC1(C)C)C(=O)[O-]
",1.4836,0.828910434641,3.983512282084553
"CS(=O)(=O)c1ccc2nc(NC(=O)Cn3c(=O)[nH]c4ccccc4c3=O)sc2c1
",1.3417,0.507870051549,2.280476887333192
"COc1ccc(NC(=O)C(=O)NCc2ccccc2OC)cc1Cl
",2.6121,0.811865247465,1.7976300485365149
"CCCn1cc([C@H]([NH2+]CC)[C@@H]2CN(C)CCO2)cn1
",0.2481,0.82288527337,4.423101450059433
"O=C(C1CC1)N1CCC2(CC1)OC[C@H](C(=O)N1CCOCC1)N2C(=O)c1ccccc1
",1.1151,0.7317085991150001,3.4369883242656614
"C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC
",3.0673,0.601546976711,3.3506039774256724
"Cc1cc(C[NH+]2CCC[C@@H]2c2c(C)nn(C)c2C)no1
",1.25336,0.927788076959,4.643051818409871
"FC(F)C(F)(F)CN1CCN(c2cncc(Br)c2)CC1
",2.8665,0.7680297097200001,2.685577054132697
"Cn1nc(C(=O)NCc2csc3ccccc23)ccc1=O
",1.925,0.808153861947,2.209213620432168
"CC(=O)N(C)n1cnn(CC(=O)[O-])c1=S
",-1.72171,0.6108244860050001,3.957122467916342
"Cc1ccccc1-c1noc2ncnc(NCCCO)c12
",2.38752,0.700132204634,2.4171424855015253
"C=C1c2ccccc2C(=O)N1CC(=O)N1CCC([NH+](C)C)CC1
",0.2486,0.8901362487729999,3.1874025133584496
"CCC(=O)Nc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)oc2ccccc12
",3.8828,0.704448825345,2.1358437908446746
"C[C@H]1CN(Cc2ccc(F)c3cccnc23)CC[C@@H]1[NH3+]
",1.8262,0.913835762302,3.5986359132623877
"O=C1C[C@@H](c2ccc(F)cc2)c2sc(Nc3ccccc3)nc2N1
",4.4999,0.706365122552,2.7903103804038825
"C[C@@H]1CCCC[NH+]1C[C@@H]1CCCN(S(=O)(=O)CCCC#N)C1
",0.78928,0.745266437799,4.671797985377832
"O=C([C@@H]1CCCO1)N1CCN(C[C@H](O)c2ccc(Cl)cc2)CC1
",1.6966,0.91478510737,2.832454517270989
"O=C(Cn1ccnc1-c1ccccc1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
",3.9314,0.687059103732,2.71499051991311
"O=C1CC[C@H](COC(=O)c2cc(C3CC3)nc3ccc(Cl)cc23)N1
",3.201,0.851788591205,2.9390908522849437
"CCc1ccccc1N(CC(=O)Nc1ccc(I)cc1C)S(C)(=O)=O
",3.56672,0.638515277077,2.19820168866533
"COc1cccc([C@H]2CC(c3ccccc3O)=NC3(CC[NH+](Cc4ccccc4)CC3)[NH2+]2)c1O
",2.1791,0.473568084995,4.818492129366629
"CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(OC(C)C)cc3)c2C#N)C1
",4.1738800000000005,0.7631214110690001,2.3544290240853294
"NNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1
",1.7457,0.513090962855,3.2802942265433845
"COCCN(C)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)(C)C
",3.09052,0.825808319481,2.646792912410856
"COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccccc3Cl)CC2)cc1
",1.032,0.725249679588,3.100076411388472
"CC(=O)N1CC[NH+](C[C@@H](CC(=O)Nc2ccccc2F)C(=O)[O-])CC1
",-1.7326,0.67583033881,4.049266681677942
"COC(=O)C1=CN(c2ccc(C)c(F)c2)c2ccc(F)cc2S1(=O)=O
",3.21302,0.753311662436,2.6894143583485874
"Cc1cc(Br)c2c(c1)[C@@H]([NH2+]C1C[C@H](C)O[C@H](C)C1)CCO2
",3.10052,0.87375423691,4.748973926305508
"CC[C@H](NC(=O)c1cc(-c2ccc(F)cc2)c(C)s1)c1noc(C)n1
",4.4351400000000005,0.699921640138,3.0204127686344617
"CCCc1cc(NC(=O)N2CC[C@H]([NH+](CC)CC)C2)n(C)n1
",0.9035,0.8328132095849999,4.120001207425156
"CCOC(=O)[C@H]1[C@@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1ccc(OC)cc12
",1.8607,0.596345610246,4.3711015993757565
"C[C@H]1CCCC[C@@H]1n1c(N)nc2cc(Br)cnc21
",3.5272,0.856166032356,3.319685579585655
"Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)Nc4ccc(Br)c(C)c4)C3)ncn2)n1
",4.20516,0.595414700194,2.908837918137186
"COCCN(CC(F)(F)F)C1CCC(c2ccc(O)cc2)CC1
",3.9291,0.828407528697,2.3842974652815254
"NC1=NC(=O)[C@@H](c2ccccc2)O1
",0.5992,0.693736177406,3.0531324259177905
"CSC[C@@](C)(O)CNc1ncnc2c1oc1ccccc12
",2.9019,0.748692219903,3.254648999043836
"CN(c1ccc(OCCOc2ccc(F)cc2Cl)cc1)S(C)(=O)=O
",3.3327,0.68571581572,2.0138027340599467
"COc1ccc(-c2nonc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1C
",3.33172,0.633277085834,2.2737264599827633
"COc1ccc2c(c1)C[C@@H]([NH2+]C[C@@H]1CCC[C@@H]1NS(C)(=O)=O)CC2
",0.8338,0.8084590951989999,4.213907045376246
"C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1
",1.3409,0.7268690182619999,2.4910101795556283
"C[C@H]1CCCN(/C(=C/C#N)c2ccccc2)C1
",3.28298,0.711252435806,2.85906290236745
"CC[C@H](C)OCC(=O)N(c1ccc(C#N)cc1)C1CC1
",2.86878,0.7936841677420001,2.8837620830940125
"Cn1c(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc2sccc21
",0.8419,0.836386901541,3.2553257344426636
"Cc1oc(C(=O)N2CCCC[C@H]2C[NH+](C)C)cc1S(=O)(=O)N(C)C
",-0.02248,0.8260062421780001,3.7617700095247613
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC[C@H]1C[NH+]1CCCC1
",-0.43228,0.500225941517,5.100587924726726
"COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3Oc4ccccc4O[C@@H]3C)nc12
",3.50702,0.519242805601,3.436622295975201
"O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1)NNc1cccc(Cl)c1
",4.2136,0.672839551849,2.7187840573621056
"Cc1[nH]c2c(c1C(=O)N1CCOCC1)CN(C(=O)Cc1cccc(Cl)c1)CC2
",2.57632,0.857162302084,2.4958363908165087
"C[C@H](N[C@@H]1CCCN(c2ccn(C)n2)C1=O)c1cnccn1
",1.0563,0.925749358031,3.5432341054799164
"CSc1ncc(Cl)c(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)n1
",4.4412,0.387227249244,2.7212073876218397
"CCS(=O)(=O)c1cccc(NCc2ccccc2)c1
",3.0923,0.900442921673,1.7023848409604143
"CC[NH2+][C@H](c1cccc(Cl)c1)[C@@H]1CN(C)CCO1
",1.295,0.902891001,4.11386838501552
"Cc1nc(C[NH2+][C@@H](C)c2ccsc2)c(C)s1
",2.64604,0.88848628518,4.199094623190767
"CCC(=O)N1CCN(C(=O)NCc2cn3c(C)cccc3[nH+]2)CC1
",0.82562,0.919666626689,3.3284499985601546
"Cc1cc(CNC(=O)c2cccc(F)c2F)cc(C)c1F
",3.65074,0.8948946777310001,2.0693075880435057
"O=C(COc1ccc(Nc2ccccc2)cc1)N1CCC2(CC1)OCCO2
",3.1745,0.8658304667450001,2.6139876866035334
"CCCC(=O)N(Cc1nc2nc(C)cc([O-])n2n1)c1ccc(OCC)cc1
",2.23832,0.636072356525,2.897767257384581
"CN(CC(F)(F)C(F)F)[S@](=O)C12CC3CC(CC(C3)C1)C2
",3.4511,0.693358758746,5.24666224391395
"O=C(NCc1cc[nH]n1)c1cc2ccccc2o1
",2.0859,0.740221419368,2.582752726427328
"CCNC(=O)N1CCC(Oc2nc3cc(OC)ccc3s2)CC1
",2.8776,0.925750634279,2.3599355771696384
"O=C([O-])CCc1cc2n(n1)CCCN(C(=O)[C@H]1CC(=O)Nc3ccccc31)C2
",0.4239,0.8437170497750001,3.5184977309666365
"C[C@@H]1CC(C(=O)Nc2ccccc2Sc2ccccc2)C[C@@H](C)O1
",4.9799,0.816328549892,2.9211873172139
"C[C@H](c1ccco1)N(C(=O)c1ccc2c(c1)COCO2)C1CC1
",3.5119,0.8467331232170001,3.0071295571799057
"CC(C)(CNc1cnn(CC(F)F)c1)S(C)(=O)=O
",1.3833,0.8645119573729999,3.1502249186269395
"[NH3+][C@@H](c1cnccn1)[C@H]1CCOC2(CCOCC2)C1
",0.7354,0.8692681595020001,4.6745641363634105
"Cn1cccc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccccc2F)C1
",3.113,0.837357371717,2.6856701915985384
"CC(C)c1ccc2c(c1)[C@@H]([NH2+][C@@H]1CCO[C@]3(CCSC3)C1)CCCO2
",3.6418,0.868088694172,5.137827677596468
"CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCC
",3.2760700000000003,0.8008766542419999,2.762397466586016
"COCC[C@@H](C)NC(=O)C(=O)Nc1cccnc1C
",0.86972,0.786085557643,2.676839588408372
"CCSC[C@@H](C)[NH+](C)Cc1c(F)cccc1F
",2.1211,0.823834650716,4.274567248910592
"CC(=O)c1ccc(S(=O)(=O)N[C@H](CN2CCCC2=O)c2ccccc2)cc1
",2.5312,0.740212129524,2.550964457858594
"O=C([O-])CN(CC(=O)[O-])[N+](=O)[O-]
",-4.0201,0.302543575478,4.438466176792453
"COC[C@H](C)NC(=O)c1cc(C)on1
",0.7477199999999999,0.787944948616,2.605275559445504
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)c1
",4.88902,0.400585889926,2.3125313079930567
"O=C(Nc1ccc(Br)cc1F)c1cc(Cl)c[nH]1
",3.822,0.8417974433059999,2.1526682185017663
"OCCn1ncc2c(SC3CCCCC3)ncnc21
",2.2434,0.871044765793,2.6333129545135283
"O=C(CSc1nncc2ccccc12)N1CCN(c2cccc[nH+]2)CC1
",1.8848,0.664114336673,3.194096622330795
"CCCCC(=O)N1CCN(c2cc(-n3cccn3)ncn2)CC1
",1.5011,0.84456598781,2.334398096739621
"Cc1ccc(NCc2noc(C(C)C)n2)c(F)c1
",3.2526200000000003,0.8885823585299999,2.2906726567611457
"CCOC(=O)C1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)CC1
",3.4960000000000004,0.658108634569,2.7878696119527455
"O=C(COC(=O)C1=Cc2ccccc2OC1)NCc1ccccc1
",2.322,0.859006752393,2.0640400567372708
"CCN(CC)C(=O)[C@@H](Nc1ccc(C(N)=O)cc1)c1ccccc1
",2.8071,0.816441322076,2.4449400080896293
"C[C@H]([NH2+][C@H](C)c1ccc(-c2ccc(F)cc2)cc1)c1cnn(C)c1
",3.6118,0.744770507902,3.5385377992127185
"COc1ccc(CC(=O)N[C@@H](C)c2ccc(C)o2)c(OC)c1
",3.0251200000000003,0.881095933283,2.485244839203215
"CC(=O)Nc1ccc(S(=O)(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
",3.2732,0.562808181893,2.145620562414143
"CCOC(=O)C(=Cc1cc2ccc(C)cc2nc1Cl)C(=O)OCC
",3.70622,0.263511755416,2.4540055312627445
"Cc1nc(C)c(CC(=O)NCc2ccc(Cl)s2)c(=O)[nH]1
",1.96054,0.91110678615,2.5566542569299
"Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
",3.04914,0.5605183350330001,2.518372313281178
"Cc1ccc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc1
",3.42402,0.800672252182,3.4349744642922366
"C[C@@H](CNC(=O)Cc1cn2ccsc2n1)Oc1ccccc1F
",2.6611,0.751592913556,2.892302983753332
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)Cn1nnnc1C(C)C
",2.0537,0.854521860587,3.101586834568528
"COC[C@H](NC(=O)N[C@@H]1CCCn2ncnc21)c1ccc(F)c(F)c1
",2.0781,0.867910377114,3.5049162020831734
"CN(C)S(=O)(=O)c1cccc(C[NH+]2CCCCC[C@@H]2c2ccco2)c1
",2.2301,0.888546425836,4.098097133827485
"C[C@@H](O)CC[NH+](C)Cc1ccccc1N1C[C@@H](C)O[C@H](C)C1
",1.0858,0.8368835963979999,4.373865683493124
"O=C(COc1ccccc1[N+](=O)[O-])NC[C@H](O)c1c(F)cccc1F
",2.1016,0.5892654331539999,2.622288086360216
"O=c1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)nc2sccn12
",4.0403,0.739567866568,2.452145782589218
"O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccco1
",3.0455,0.804366036402,3.5427361066970335
"Cc1cccc(-n2c(C)nnc2SC[C@H](O)COc2ccc(C#N)cc2)c1
",3.2878199999999995,0.622575788735,2.7497437180720663
"CC(C)COC[C@@H](NC(=O)[C@@H]1CCC(=O)O1)c1ccco1
",1.8151,0.78163622722,3.4343596211000715
"Cn1c(-c2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
",4.4822,0.624907982354,2.808229119087473
"CCOc1cc(C[NH+]2CCN(Cc3ccc(C#N)cc3)C(=O)C2)ccc1OC
",1.39288,0.796754794563,3.5696333078897142
"COc1cccc2cc(/C=C/C(=O)Nc3nc(-c4ccccn4)cs3)oc12
",4.6118,0.491217648238,2.4663265460639217
"Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H](C)Cl)cc1
",3.49082,0.806051038927,2.171119045816269
"O=C([C@@H]1C=C(c2ccccn2)N=N1)N1CCc2ccccc21
",2.8462,0.847448191213,3.2995504517747545
"Cc1nc2ccccn2c1C(=O)NCC1(c2ccccc2)CCOCC1
",3.12092,0.777009881088,2.4460086392612315
"CSc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C
",5.3026,0.7306798262980001,2.163671641105701
"O=C(N/N=C\c1ccccc1Br)c1ccc(CN2CCOCC2)cc1
",3.0452,0.61108633795,2.0255201508236382
"Cc1ccc(CNC(=O)N[C@H]2CCSc3ccccc32)n1C
",3.36982,0.894563724639,2.9496330215127085
"O=S(=O)(Cc1csc(-c2ccco2)n1)c1ccccc1Cl
",4.0304,0.693723402473,2.3157297742783225
"CCCCNC(=O)/C(C#N)=C/c1ccc(F)c([N+](=O)[O-])c1
",2.55718,0.285650971575,2.2965837014038293
"C[C@H]1CCCCN1C(=O)CN1CC[NH+](CC(=O)Nc2ccccc2SCC#N)CC1
",0.8422799999999999,0.636849945023,3.879343651063631
"C#Cc1cccc(NC(=O)c2cccn2C)c1
",2.2587,0.7816222332230001,2.1725396587636343
"CCOC(=O)CC[C@H](C)NC(=O)N1C[C@@H](C)c2ccccc21
",3.0515,0.84081541569,3.0342735938603878
"C[C@@H]1CCC[NH+]1C1(CC(=O)[O-])CCCCC1
",-0.1035,0.751063276459,5.321876366498634
"O=C(Cc1csc(SCc2ccccc2F)n1)N1CCCCC1
",4.1295,0.73137362012,2.1609801862918587
"COc1ccc(F)cc1CSCc1nc(CC(C)C)no1
",3.8492,0.752585245372,2.3728065930527698
"COc1ccc(Cl)c(NC(=O)N(Cc2ccc(O)c(OC)c2)C2CC2)c1
",4.2593,0.757748283993,2.098635258694429
"Cc1ccc(O[C@H](C)C[NH2+][C@H](C)c2cnc(C)s2)cc1
",2.85184,0.882104040465,3.93455648873954
"CC(C)(C)C[NH+]1CCC(Oc2ccc(C(=O)N[C@H]3CCOC3)cc2Cl)CC1
",2.3309,0.80510387954,3.910962838425396
"C[C@H](C(=O)Nc1ccccc1F)[NH+]1CCN(c2ccc(F)cc2)CC1
",1.6969,0.8912261110140001,3.4422130286561314
"CC1(C)CCSC[C@@H]1Nc1ccc2oc(C3CC3)nc2c1
",4.6488,0.8557348995659999,3.4140574605822986
"C[C@@H](NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc2c(c1)OCO2
",3.5137,0.359070238484,2.828724779593609
"Cc1cccc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)c1Cl
",3.62052,0.7770776222319999,2.113775039246024
"CCN(CC)C(=O)c1ccccc1N1CCC(NC(=O)c2ccccc2C)CC1
",3.87582,0.7842500371100001,2.054080868988393
"O=C(NCc1cccc([N+]2=CCCC2)c1)NCc1csc2ccccc12
",4.4093,0.619634829257,2.9623821368163075
"CN(C)C(=O)[C@@]1(C)CN(C(=O)c2cnn(C)c2)CCO1
",-0.2606,0.7738748841609999,3.3459547637466933
"C[C@H]1CC[C@@H](C)N(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cnn(C)c2)C1
",1.9766,0.836372010183,3.8758129498538754
"COc1ccccc1/C=C/C=N/NC(=O)C1=NN=C(C2=C(C)NN(c3ccccc3)[C@H]2C)C1
",3.6984,0.491370216461,3.6175659786656564
"CC(=O)Nc1ccc(C/C([O-])=N/S(=O)(=O)C2CCCC2)cc1
",1.2187,0.658135911613,2.8959664845511948
"Cc1cc(NC(=O)C2CC[NH+](Cc3nc(Cc4ccccc4)no3)CC2)no1
",1.39042,0.6756131357870001,3.3679942238371474
"CCn1ncc(C(=O)NCC(C)(C)NS(C)(=O)=O)c1C(F)(F)F
",0.9794,0.8059867708249999,2.7496299946165976
"CCCc1n[nH]c2c1[C@H](c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2
",2.59758,0.86399233467,3.29021496643666
"COc1cccc(NC(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)c1
",4.50822,0.672732544588,1.593460227572287
"Cc1nnc2ccc(N(C)C3c4ccccc4-c4ccccc43)nn12
",3.63892,0.549066397423,2.637290646081805
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
",3.2696400000000003,0.550404473867,2.338744817119373
"Cc1ccc(NC(=O)[C@]2(C)c3cccc[n+]3CC(=O)N2c2ccc(C)cc2)cc1
",3.4916400000000003,0.685211003996,3.3003657410334557
"Cc1ccc(NC(=O)NC(=O)C[NH+]2CCC[C@H]2c2ccc[nH]2)c(C)c1
",1.69964,0.6884101333670001,4.186503851053922
"Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cc(C)on4)c3c2c1
",2.3862400000000004,0.575615168125,2.514104757303404
"Cc1nn(CCC(=O)Nc2cccc(-c3ccno3)c2)c(C)c1S(=O)(=O)N1CCOCC1
",2.20464,0.5767528529429999,2.613629028955531
"Cc1ccc(/C=C/C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])c(C)c1
",0.02834,0.818081598512,3.5008374225136465
"COc1ccc(C)cc1NC(=O)Nc1cnn(C(C)(C)C)c1
",3.59912,0.8870867678659999,2.2149672033406027
"Cc1ccc2[nH]c(C)c(CC(=O)N3CCOC[C@H]3C)c2c1
",2.5745400000000003,0.919823217818,2.7877938882224544
"CCc1nn(C)cc1CNC(=O)c1ccn(-c2c(F)cccc2F)n1
",2.3764,0.7726010040019999,2.64946442298983
"CCN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(OC)cc1
",3.4977,0.646116702805,1.9012279925691864
"O=C([O-])c1cccc(NC(=S)N/N=C\c2c[nH]c3ccccc23)c1
",1.8519,0.386341576623,2.647929125060253
"CCOCc1ccccc1NCc1cnc(-c2cccnc2)s1
",4.3537,0.6717311341609999,2.3099599087204403
"C=C[C@]12CC[C@H](C[C@H]1C(=O)OC)[C@@H](OS(C)(=O)=O)C2
",1.4966,0.449540320471,5.17884046058804
"CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccn3)nc3cc(F)ccc23)CC1
",3.3502,0.652038532296,2.2267073064412326
"CCC[NH2+][C@@H]1CCC[C@H]([NH+]2CCC[C@H](CC)CC2)C1
",1.366,0.759503453564,5.909847970507258
"O=S(=O)(Oc1ccc(Cl)nc1)c1c[nH]c2nccc(Cl)c12
",3.0324,0.576642063647,2.795417023300488
"CC(C)Cc1ccc(C[NH2+]C2(CO)CCCCC2)cc1
",2.6437,0.8203715511,3.25621296138334
"COc1cccc([C@H](O)[C@H]2CSCCO2)c1
",1.8606,0.880666917392,3.3466424534551558
"CCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc3ncccc3c2)cc1
",3.4494,0.6661722936159999,2.4222282335565812
"CCOC(=O)c1c(C[NH+]2CCCCC2)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c12
",0.4044,0.636715978705,4.752476475731594
"CC[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.6792,0.8422335887029999,4.041814240513493
"CC(C)(C)c1n[nH]cc1CN1CC[C@@H](C[NH+]2CCCCC2)C1
",1.5979,0.894144984999,4.558918735798422
"Cc1ccc(C(=O)N(C)Cc2nc3ccccc3[nH]2)c(=O)[nH]1
",1.83182,0.778564719454,2.30728762517683
"C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1
",0.5146,0.881963732862,2.8272973503698786
"Cc1ccc2cccc(C(=O)Nc3cc(C(N)=O)c(F)cc3F)c2n1
",3.17262,0.756232577395,2.1638927077485484
"CC[C@@H]1CN(C(=O)[C@@H](C)N2CCCCC2=O)C[C@@H]1N1CCOCC1
",0.9566,0.777800167424,3.6406783123445727
"CCNC(=O)c1ccc(C)c(NC(=O)Cc2cccc(OCC#N)c2)c1
",2.8283,0.796831319392,2.0236324399378454
"CN(C)C(=O)COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)cc1
",3.7977,0.589846504944,2.552473854064024
"Cc1noc(CN2CC[NH+](CC3(CO)COC3)CC2)n1
",-1.91258,0.697304412307,4.0525878601687655
"COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
",2.6694,0.901830077194,2.0282677450018056
"Cc1nnc(COc2ccc(N(C)C(=O)C(C)(C)C)cc2)n1C1CC1
",3.50932,0.8151670223049999,2.4796756705657828
"CCN(C(=O)c1cnc2sc(C)cn2c1=O)C1CCCC1
",2.46912,0.8744861333439999,2.64847882251822
"COc1ccc(C(=O)Nc2cccc(-c3cn4c(C)csc4n3)c2)c(OC)c1
",4.64072,0.512657953635,2.233590236970354
"Cc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1C1CCCCC1
",2.46992,0.706810827826,2.2478834517165645
"CCC[NH2+]C/C(=C\[C@H](C)CC)CC
",2.3423,0.462374299524,4.823637765983129
"CN(CCO)c1ccc(C(=O)N2CCC(c3[nH+]ccn3CC3CCC3)CC2)cc1
",2.5506,0.779495309797,3.209272706507324
"CC[C@@H](CCO)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1
",2.32364,0.840957938038,2.9784643315039574
"CO[C@@H](C)c1cccc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)c1
",3.0565,0.850224360442,2.7704368807202147
"O=C(c1cc[nH]n1)N1CCCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
",4.5671,0.478161498462,3.5712855990679966
"COc1ccc(Cl)cc1NC(=O)CCNC(=O)C1=CCCCO1
",2.4877,0.8343188713680001,2.2887840333288634
"Cc1cc2nc(C)c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)c2cc1C
",3.33406,0.7211468196170001,2.126229346453405
"CCOc1cc(NC(=O)C(=O)N[C@H](C)[C@H]2CCCO2)ccc1C
",2.01592,0.8178774216339999,2.9332295391241345
"C[C@]([NH3+])(Cc1ccc(I)cc1)C(=O)[O-]
",-0.4158,0.8001237318809999,3.8681778354056746
"O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cncc(Br)c1
",5.5421,0.605128432983,1.8138829712140991
"CCN[C@]1(C(N)=O)CCC[C@H]([NH+]2CCC(OCC)CC2)C1
",-0.1536,0.658866272398,4.839948408583775
"COc1ccccc1NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCN(C)C2
",3.4153,0.625635305853,2.672771285011267
"N#Cc1ccc(N(C(=O)c2ccccc2F)C2CC2)cc1
",3.5065800000000005,0.843658669561,2.0740957716707613
"C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1SC(N)=NC1=O
",0.9006,0.849038314573,3.2787154747750225
"O=C([O-])c1ccc2c(c1)-c1nc3ccccc3n1C2=O
",1.0687,0.521408152037,2.565608103083747
"COC(=O)c1cc(CN2CCN(c3nccc(OC)n3)CC2)c(C)s1
",1.96392,0.75747427928,2.446512124584011
"CCN1C[C@@H](COC(=O)c2ccc(OC(C)(C)C)cc2)CC1=O
",2.8891,0.776868724824,2.7273241625745115
"COc1cc([C@H]2CCN(Cc3ccoc3)c3ccccc3S2)cc(OC)c1OC
",5.5491,0.515799256557,3.031815245187836
"CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
",2.7284,0.771581435802,2.593304533340344
"COc1ccc(C[NH+]2CCC(NC(=O)c3cnn(C)c3)CC2)c(Cl)c1OC
",1.068,0.7801983156610001,3.4798923585991566
"COc1cccc(NC(=O)c2ccc(Cl)s2)c1
",3.6624,0.896912082144,1.7095617741482485
"Cc1cc(C)n2nc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nc2n1
",2.83094,0.566501434576,3.076557557366857
"O=C1C[C@H](C(=O)N2CCC[C@@H]2c2nnc3ccccn23)CN1c1cccc(Cl)c1
",3.0993,0.657680273583,3.143526768715484
"CC(C)(C)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1
",3.6103,0.850737596683,2.777137058341328
"NC(=O)NCc1nc(-c2ccc(C(N)=O)cc2)nn1C1Cc2ccccc2C1
",1.5522,0.629461245356,2.56684639081651
"CC[C@@H]1CC[C@@H]([NH+]2CCN(c3nccs3)CC2)C1
",1.4267,0.902279987494,4.704065174907094
"COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",3.1114,0.838920553697,2.5911896540435593
"COCCN(CC(C)C)C(=O)Cc1ccc[nH]1
",1.6882,0.791687118944,2.5834220646556134
"O=[N+]([O-])c1ccc2c(c1)CN(Cc1nnnn1-c1ccccc1)CC2
",2.1288,0.537393307674,2.2570638810659998
"Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCc1ccccc1)OCC(=O)N2
",1.80612,0.791327331217,2.3411719132550246
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCc2ccc(Cl)cc21
",3.1011,0.897780169021,3.1882315270832886
"CC(C)CC[NH+]1CCC(CNC(=O)Cn2c(=O)n(C)c3ccccc32)CC1
",0.7972,0.766448673811,3.3868789982752685
"CC[C@@](C)(C(=O)Cc1cccc(Cl)c1)[NH+](C)C
",1.7648,0.8561135211450001,3.6870465758368383
"CC(C)Oc1ccc(Br)cc1/C=N/n1nnnc1N
",1.6872,0.870824332917,2.7449078695041984
"CC1CCN(C(=O)Cc2cc([O-])nc(SCc3cccc(Cl)c3)n2)CC1
",3.2969,0.56835066219,2.7544334395676118
"C[C@@H](NC(=O)Nc1cnn(CC[NH+](C)C)c1)c1c(F)cccc1Cl
",1.7028,0.7449425917460001,3.678789721063224
"CN(C)C(=O)Nc1cccc(C[NH2+][C@H]2[C@@H]3CCCC[C@@H]3C2(C)C)c1
",3.0583,0.865477003416,4.160026087045726
"CCCOc1ncccc1C1OC(C)(C)C(C)(C)O1
",3.4730000000000003,0.817237985672,2.8933199494416773
"O=S(=O)(NCCc1nc(-c2ccc(Cl)cc2)no1)c1cc(F)cc(F)c1
",3.1892,0.677585338016,2.2303251691264645
"CC[NH2+][C@@H](c1ccccc1Cl)[C@H](C)c1ccccn1
",3.1631,0.8798627720700001,3.729239911597896
"O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1cccc([N+](=O)[O-])c1
",4.4593,0.522660966656,2.1099033356175063
"CS[C@H]1CCC[C@@H](NC(=O)N2CC[C@H](C)[C@@H](O)C2)C1
",2.0729,0.820466009351,3.794671271734332
"C[C@@H](NC(=O)CCCNC(=O)c1ccco1)C(=O)[O-]
",-0.9558,0.648844798157,2.9410481682900294
"CCOC(=O)c1ccc(NC(=O)[C@H]2CS[C@H]3c4ccccc4C(=O)N23)cc1
",3.0718,0.812952980407,2.906617529312
"C[C@@H]1O[C@@H](Nc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)[C@@H]1O
",-0.1658,0.462835862532,3.605040603614945
"O=C1C[C@H](NC(=O)c2ccc(F)cc2Cl)CN1
",1.0974,0.843451099699,2.6325526314833194
"COC(=O)c1cc(CNc2cccc(C[NH+]3CCSCC3)c2)oc1C
",2.11842,0.775135658012,3.5390050823304886
"CC[C@H]([NH2+]Cc1ccccc1C)c1ccc(OC)cc1
",3.2183200000000003,0.843463259797,3.2259921456630227
"Cc1noc(C)c1COc1ccc(C(=O)NCC(=O)NC2CC2)cc1
",1.87884,0.805562390817,2.043056291121696
"COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccc(C)cc3)[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]2C1=O
",1.1589200000000002,0.551725105391,4.1768893135482905
"CS(=O)(=O)c1ccc([C@H](O)CSc2ccc(Cl)cc2)cc1
",3.5692,0.823362447157,2.4381143306088227
"CC(C)n1cc(C(=O)NC[C@@H](C)Oc2cccnc2)cn1
",2.0563,0.8870224585879999,2.8570058830073304
"Cc1ccc(CNC(=O)CNC(N)=O)c(OCC2CC2)c1
",1.0683200000000002,0.7105697720919999,2.116309668177527
"CCOC(=O)c1cccc(OC(=O)C[C@@H]2C=CCC2)c1
",3.125,0.463864826924,2.667001052545613
"N#Cc1cccc(N2CCC[C@@H](c3[nH]ncc3Cc3ccccc3)C2)n1
",3.65118,0.7641524737369999,2.9786326602831203
"CC(C)n1c([C@@H](C)[NH2+][C@@H](C)C2CCOCC2)nc2ccccc21
",3.0567,0.910436725089,3.88411405465668
"O=c1[nH]c(C[NH+]2CCN(c3cccc[nH+]3)CC2)nc2scc(-c3ccccc3)c12
",1.3708,0.544765975175,4.121017515438935
"Nc1c(N2CCN(c3cccc(Cl)c3)CC2)ncnc1N1CCN(c2cccc[nH+]2)CC1
",2.1795,0.6528738564800001,3.120460433066968
"Cc1nc2ncc(C(=O)Nc3ccc4nc(C(C)C)sc4c3)c([O-])n2n1
",2.49172,0.595249132755,2.9543462439420587
"COC[C@@H](NC(=O)c1ccc(N2CCC(C)CC2)nc1)C(N)=O
",0.5479999999999999,0.81299902615,2.6909945265855004
"CCNC(=O)COc1ccc(C[NH+]2CC(C)(C)C2(C)C)cc1
",1.4048,0.843005307941,3.644301043490732
"COC(=O)Nc1ccc(CNC(=O)NCCc2cn3ccccc3n2)cc1
",2.5545,0.622466443255,2.2329543642048844
"CC(C)c1ccc([C@@H](N)C(F)(F)F)c(C(C)C)c1
",4.4955,0.8125903298630001,2.8641626440684647
"Cc1csc([C@@H](C)n2c(CCCl)nc3c(C)nn(C)c32)n1
",3.23374,0.681616402545,3.5735801131021905
"COC[C@H](Nc1cccc(F)c1[N+](=O)[O-])c1ccccc1
",3.5335,0.637347124859,2.6038254397218026
"Cc1cc(C)n(C[C@H](C)CNC(=O)NCCc2ccc(F)cc2C)n1
",3.12546,0.798484566828,2.7825181866946633
"CC1(C)CN(C(=O)C(=O)Nc2cc(Cl)ccc2F)CC[S@]1=O
",1.7871,0.793931556313,3.4053132599183704
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1CCC(=O)c1ccccc1
",1.4009,0.855752100122,4.3473430787904315
"Cc1cc(C)nc(Nc2ccc(C(=O)NCCO)cc2)n1
",1.55914,0.7832625412890001,1.9261672188676309
"Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3nc4c(C)cccn4c3C)[C@@H]2c2ccc(Cl)cc2)s1
",3.34966,0.408785453656,3.5555765577890517
"CCCC[C@H]1C(=O)NCCN1C(=O)[C@@H](C)Oc1cccc(C)c1
",2.27952,0.876913365809,3.0338456448933666
"CC(C)[C@H]1CCCN(C(=O)c2ccc(C[NH3+])o2)CC1
",1.9198,0.912660839234,3.238300925909768
"CCCc1cc(NC(=O)NCc2ccc3c(c2)OCCO3)n(C)n1
",2.4655,0.882158955318,2.353569927735837
"O=C(NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCCCC1
",3.469,0.868037896013,2.0866626878442265
"Ic1ccc(N[C@@H]2CCO[C@]3(CCOC3)C2)cc1
",3.0412,0.814610924385,3.885164181965784
"Cc1ccc(CCNC(=O)C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c(C)c1
",2.02406,0.645871860963,2.363923041179346
"Cc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(CS(C)(=O)=O)cc2)o1
",1.78632,0.67653842543,3.5257067074659165
"COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccccc3F)oc12
",4.23904,0.383135870387,3.3898289406703093
"C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(Cl)c1
",4.3983,0.837535061812,2.460451528756716
"CCCCNC(=O)N[C@H]1CCC[C@@H]1SC
",2.3698,0.712467853392,3.22570980116301
"C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(SC(F)F)cc2)CC1
",1.2893,0.406352157674,3.5935604669458727
"Nc1c(Nc2cccc(Br)c2)ncnc1N1CCCCC1
",3.5552,0.8666560392129999,2.1492443770525984
"Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc3c(c2)OCCO3)n1
",2.4727200000000003,0.537460855999,3.1168688768906483
"N#CCCN1[C@@H]2c3c[nH]nc3C(=O)[C@H]1C[C@H]2C#N
",0.77486,0.8382331039059999,5.500852807397223
"Cc1ccc(CNC(=O)CSC2=NC(=O)[C@@H]3SC(=S)N(c4ccc(Cl)cc4)C3=N2)cc1
",4.19942,0.6105713645359999,3.4027971591371404
"O=C(Nc1c[nH]c2ccccc12)N1CCCC[C@@H]1CCO
",2.9367,0.8048016279019999,2.6747973849202538
"C[C@@H]1CN(CC[C@@H]2CCC[C@@H]2O)[C@H](C)CO1
",1.6467,0.802163784126,3.782033096736666
"C[C@@H](SCC1=NC(=O)C2=C(c3ccccc3)CSC2=N1)C(=O)Nc1ccc2c(c1)OCO2
",4.0133,0.668698651797,3.547603274853757
"Cc1ccc(C(=O)Nc2cc(C#N)cc(F)c2C)cc1Br
",4.32902,0.842571668737,2.1428841062621284
"Fc1ccc(CN(Cc2cccnc2)C(=S)Nc2cccc(Cl)c2)cc1
",5.2733,0.58358956285,2.0184965663867374
"CC1(C)CN(C(=O)[C@H]2C[C@@H]2c2ccco2)CCS1
",2.7371,0.8199344910690001,3.6895950818480983
"CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cnn2c(-c3ccccc3)ccnc12
",3.7185,0.426322797693,2.3976448701281794
"COC(=O)c1ccc(C(=O)Nc2c3c(nn2-c2nc4ccccc4s2)CCC3)cc1
",4.0096,0.488280719317,2.348450160059146
"COc1ccccc1CN(C)C(=O)COc1ccc(C(N)=O)cc1
",1.8315,0.84620681617,1.8149604733355995
"O=C(NC[C@@H]1CCCO1)c1cccc2c1N[C@@H](c1ccccc1O)[C@@H]1CC=C[C@H]21
",4.1275,0.660672156947,3.638148456936708
"Cc1nc(C(F)(F)F)c(C(=O)N[C@H](c2ccc(Cl)cc2)C(C)C)s1
",5.25082,0.762604065754,2.818039961447837
"CCOC(=O)C1CCN(S(=O)(=O)N(C)OC)CC1
",-0.0004999999999989999,0.538208387178,2.4439269644534534
"O=C1N=C(c2ccccc2)S/C1=C\c1cccc(Br)c1
",4.5102,0.717631364849,2.18407574234104
"CC(C)c1ccc2c(c1)[C@H]([NH3+])CCC2
",2.4293,0.7040869284289999,3.404281881463567
"Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)NC(C)C
",2.35692,0.798168813856,2.986628583214179
"Cc1cc(C(=O)N(C)CCc2ccccn2)sc1Br
",3.52872,0.8339645114899998,2.4260596837277117
"CC(=O)Nc1cc(NCc2cccnc2C)ccc1Cl
",3.61392,0.880761855452,1.9860097514353927
"CCOc1cc(Cl)c([C@@H](O)[C@@]2(C)CCCO2)cc1OCC
",3.7399,0.84362735617,3.4880847211315427
"CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)ccc1C#N
",3.8892,0.7248604296660001,2.2203634584102243
"C[NH+]1CCC[C@H](c2nnc3n2CC[NH+](CC(N)=O)CC3)C1
",-3.4035,0.5549262270790001,5.884813608424733
"CC[NH2+][C@@H](C=C(C)C)[C@@H]1CCOc2ccccc21
",2.4708,0.810891611814,4.156156167820949
"O=C1[C@@H](Nc2ccc(O[C@H]3CCOC3)cc2)CCCN1Cc1ccccc1
",3.4574,0.832487125994,2.9202819299114005
"CO[C@@H](CNC(=O)N[C@H](C)c1cn(C)nc1C)c1ccc(F)cc1
",2.61552,0.8506073464659999,3.117391604231228
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)NC[C@@H]1CCC[C@H]1O
",3.66822,0.834081330687,3.200624182272
"COC(=O)C(C)(C)[C@@H]1CCCN(c2cc(C)nc(C)c2C#N)C1
",2.98572,0.794185970995,3.280514556052002
"C[C@@H]1C[NH+](C[C@@H]2CCCO2)CC[C@@H]1[NH2+]C[C@](C)(O)c1ccc(F)cc1
",0.0689,0.697259527339,5.341470627282057
"Cc1cc(C[NH2+][C@H](C)[C@H](C)C(=O)[O-])sc1C
",0.20284,0.820547425487,4.871424058806326
"CCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1OCc1ccccc1
",5.2421,0.619643696848,2.5476578951317403
"Cc1nn(C)c(C[C@@]2(CC(C)C)CCC[NH2+]2)c1Br
",2.17562,0.910747207601,4.4511128454199085
"CC(C)Oc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CO)cc1
",2.3032,0.8418545855480001,2.844195409749417
"CN(CCc1cccs1)C(=O)C[C@@H](NC(N)=O)c1cccs1
",2.6102,0.812338798002,2.9157715893964387
"CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N1CCc2cc(Cl)cc(Cl)c2C1
",2.9611,0.8600857470479999,3.153423793156393
"CC(C)[C@H](Cc1ccc(F)cc1)NC(=O)N1CCCSCC1
",3.5413,0.896917759392,2.750622706021748
"O=C(NC1CCC(O)CC1)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.154,0.774209388733,3.3116807984524943
"COc1ccc(C[S@](=O)CCOC(C)C)cc1Br
",3.1314,0.757755747656,2.9303728140227343
"Cc1cc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])ccc1[NH+]1CCCC1
",2.36052,0.617665797707,3.4716621817713524
"O=C(/C=C/c1ccco1)NCCCCn1cnnc1
",1.4809,0.6101818280479999,2.6419766907772626
"O=C(c1cc(Cl)cc(Cl)c1)c1ccccc1C[N+]1=CCCC1
",4.6015,0.565163979159,2.868336543999945
"CC(/C=N\NC(=O)Cn1nc(C)cc1C)=C/c1ccc(C(C)C)cc1
",3.82884,0.62266463432,2.480746888350556
"CC[NH+](CC(=O)NC1(C#N)CCCCC1)C[C@H](O)c1ccc(C)cc1
",1.2759,0.7052086199269999,4.067009676777493
"CCCS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(F)cc1C
",3.29032,0.806914715855,2.081166955240189
"Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(CNS(C)(=O)=O)o1
",2.7185200000000003,0.678004916972,2.4022822350285384
"CN(C[C@@H]1COc2ccccc2O1)c1nc2nonc2nc1N1CCOCC1
",1.1256,0.659016783143,3.3705801243864704
"O=C(Nc1cccc(-n2cnnc2)c1)c1c[nH]c2nccc(Cl)c12
",3.0493,0.593719640144,2.621068847946061
"COC(=O)c1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccccc2)cc1
",1.6392,0.526747662472,3.5111338682204147
"C[C@@H](O[C@H]1CC[C@H]([NH3+])C1)C(=O)NCc1ccco1
",0.4639,0.816546650999,4.0093292601383235
"CC(=O)c1ccc(NC(=O)[C@H](C)SCc2cccc(F)c2F)cc1
",4.4278,0.751335896804,2.462191119664622
"COc1ccc(-c2noc3ncnc(N4CCC[C@H](C(=O)[O-])C4)c23)cc1
",1.2597,0.6983408877680001,3.152874098844558
"NC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1
",2.1038,0.922632652229,2.2514064802568288
"CC(C)(C)S(=O)(=O)CCNC(=O)CSc1ccccc1
",2.1082,0.819982393319,2.1655414364170795
"O=C(NCC#CCOc1ccccc1F)[C@@H]1COc2ccccc2O1
",2.1641,0.8690942746379999,2.8758255399727126
"Nc1nc(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cs1
",1.3263,0.495092024538,2.3461891223878406
"O=C(CSCc1ccncc1)N[C@@H](c1ccccc1)c1ccco1
",3.8136,0.689684780976,2.6060075975529298
"CC[C@@H]1CCCCN1c1ccc(S(C)(=O)=O)cc1N
",2.4412,0.8646761883949999,2.6562514227279
"COC(=O)C1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
",2.4139,0.450826586927,3.044037775602975
"CCN(CC)C(=O)N1CCC[C@H](C(=O)N[C@H](C(=O)[O-])C(C)(C)C)C1
",0.441,0.802385807483,3.4649589368985616
"COc1cc(C[NH+]2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc2c1OCO2
",3.1205,0.74293303877,4.054207353752746
"Cc1ccc(SCCN2C(=O)CNC2=O)cc1
",1.6389200000000002,0.658097889889,2.2459098510713247
"COc1ccccc1OCc1ccc(C(=O)Nc2ccc(F)cc2C)cc1
",4.9740199999999986,0.6423114598390001,1.670804483316541
"CC(C)c1csc(CNC(=O)NCC2(c3ccc(F)cc3F)CC2)n1
",4.0757,0.780561985254,2.648598393367278
"N#CCSc1cccc(/C([O-])=N/c2nc(-c3ccco3)n[nH]2)c1
",2.11898,0.438287651853,3.4412245031690123
"CN(C(=S)S[C@@H]1CS(=O)(=O)C=C1Cl)[C@@H]1CCS(=O)(=O)C1
",1.0006,0.6759015916140001,4.4435095210845565
"C#CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.6247,0.436910984619,2.461203191951069
"CSCC(=O)N[C@@H](C)c1ccc(Br)cc1
",2.9893,0.913159221718,2.3269149889728062
"CC[NH2+]C[C@H](C)Cc1c(C)nn(-c2ccc(Br)cc2)c1C
",3.0135400000000003,0.84398081148,3.562202394269299
"Cc1[nH]ncc1CCCNC(=O)c1c(O)cc(F)cc1F
",2.06452,0.742148845492,2.4582332756045826
"Cc1cccc(C(CO)(CO)[C@@H]2CCS(=O)(=O)C2)c1
",0.65212,0.866605694159,3.56733367124861
"CCc1ccc([C@H](Cl)c2ccc(OC)c(OC)c2)o1
",4.1874,0.73962047381,2.6707340173466343
"CCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCC2
",4.05084,0.631428538106,2.3280773900227967
"COc1ccc(-c2ncc(C(=O)NCCCc3ccc(O)cc3)s2)cc1
",3.8869,0.600644296615,2.0579488740790453
"CCC[C@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2cc[nH]c2)C1
",1.1144,0.726626978248,4.72025715990222
"CC[C@@H](NC(=O)/C=C/c1nccn1CC)c1ccc(C)c(F)c1
",3.63122,0.806010297773,3.0314411612008847
"CSc1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@@H]32)cc1
",3.8824,0.612841311419,3.4682853303447203
"Cc1ccc(O)c(NC(=O)[C@H](C[NH3+])CC(C)C)c1
",1.54332,0.700671544896,3.1600540738343508
"COc1cc(C(=O)NCC(=O)Nc2cc(C)ccn2)ccc1OC(F)F
",2.36852,0.7868991305959999,2.0993487202328907
"Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c([O-])c32)cc1
",3.81882,0.7215190512190001,3.3319892480606548
"CC(=O)c1cccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)c1
",4.3258,0.66642115745,2.274214063942411
"CC[NH+]1CC[C@H](N(C)C(=O)c2cccc(-n3cccn3)c2)[C@H](C)C1
",1.2575,0.929324658331,4.33614211324955
"CCOc1ccccc1CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O
",3.4131,0.6628388371280001,1.9946443050332885
"Cc1csc(C2(NC(=O)CCCc3nnc(-c4ccccc4)o3)CCCC2)n1
",4.40992,0.6123501623100001,2.6432831544187607
"Cc1cc(F)ccc1CCNC(=O)NCC(=O)NC1CC1
",1.25442,0.747335447298,2.0170972013340265
"Cc1nc(NCCSCc2nc[nH]c2C)c(C)c(C)[nH+]1
",2.19778,0.803329426212,3.746140245940888
"C[C@H](C(=O)N(C)c1ccccc1S(C)(=O)=O)c1ccsc1
",2.9181,0.861608999442,3.0423304970195444
"O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccccc3Cl)n2)c1)N1CCCC1
",4.694,0.420305436422,2.3126588775651817
"COC[C@@H](C)CC(=O)Nc1cccc(/C=C/C(=O)[O-])c1
",1.0608,0.765491305751,3.0574557893877192
"C/C(=N\NC(=O)CSc1ccc(Cl)cc1)c1ccc(Br)cc1
",4.735,0.429929263753,1.9870484192214963
"CSc1nc([O-])nc(C)c1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]
",-2.09418,0.527097392025,4.3728334896044485
"CC(C)[C@H]1CC[C@@H](C)CC1=C(F)C(=O)[O-]
",2.0521,0.661553771353,4.33967497445126
"COc1cccc(CN2C(=O)N(c3cccc(SC)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1
",3.0249,0.545581397599,3.2686176948197816
"COc1ccc(CCNC(=O)[C@@H]2CCCN(C3=NC=NC4=NC=N[C@@H]43)C2)cc1OC
",1.3239,0.772970146855,3.749137414604673
"CC(C)(C)OC(=O)NC[C@@](C)(NC(=O)C1[C@H]2CCCC[C@@H]12)C1CC1
",3.2322,0.797062008107,3.900241212360601
"COc1ccc(OCC(=O)Nc2ccnc3ccc(F)cc23)cc1
",3.4,0.764965151883,1.8102307973010543
"CCC[NH2+]Cc1ccccc1N(C)[C@@H](C)CC
",2.3947,0.7196972183920001,3.854419734592976
"COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(Br)cc3)[o+]2)cc1
",7.3328,0.32231795299800003,2.2600801974758014
"C/C=C/C=C/C(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1C
",4.48346,0.544575782737,2.312951117763177
"COc1ccc(CNC(=O)C[NH+]2CCC[C@H](C(C)(C)C)CC2)cc1
",2.0425,0.869965606837,3.8949983989290686
"O=S(=O)(NC[C@]1(O)CCc2ccccc2C1)c1cccc2ccccc12
",3.0381,0.7365033342020001,2.76138425269071
"Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12
",2.9897,0.4569284080610001,2.5573228699474932
"CC(=O)N[C@@H](C(=O)O[C@H](C)c1ccc(C)cc1)C1CCCC1
",3.2941199999999995,0.834572372278,2.933428196634664
"CC(=O)c1ccc(S(=O)(=O)N2CCN(CCO[C@H]3CCCC[C@@H]3C)CC2)cc1
",2.7908,0.645272020408,2.905979914878204
"COc1ccc(-n2nc(C(=O)N3CCCC[C@H]3c3[nH]cc[nH+]3)cc2C)cc1
",2.69892,0.767721972464,3.5896651274319358
"COc1ccc(CNC(=O)CN2CC(C)(C)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
",2.8937,0.686122154243,2.391500203934399
"COc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)cc1
",2.4358,0.5741339832329999,2.309129899265452
"COc1ccc(-c2noc(C3([NH3+])CCCCC3)n2)cc1
",2.1465,0.933331013243,2.8756624797415715
"CN1CCc2nc3sc4c5c(c(=O)[nH]c4c3cc2C1)[C@@H](c1ccc(F)cc1)C(C#N)=C(N)O5
",3.4829800000000004,0.441288388569,3.5386814321930924
"CN1CCC[C@@]2(CCN(C(=O)CN3CCNC(=O)C3)C2)C1=O
",-1.1109,0.738980647842,3.6051684568418505
"O=CN1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
",1.1395,0.612913977393,2.2348515076270825
"COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1
",3.4304,0.448533446558,2.0271527079291367
"O=C(CNC(=O)Cc1ccccc1)NCc1ccc(-n2ccnc2)nc1
",1.2424,0.679623214716,2.1255284773179124
"COc1ccc(CCNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccco3)c3ccccc32)cc1
",3.07198,0.445941987374,2.567607037300954
"CC(C)(O)CNC(=O)CCNS(=O)(=O)c1ccccc1
",0.2421,0.6883761866120001,2.00143630821195
"C[C@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)C1
",2.86678,0.859989854211,2.596593271893349
"CN(Cc1cnn(C)c1)C(=O)CSc1nnc(-c2cccs2)n1N
",1.2046,0.528714682202,2.580918550596353
"COc1ccc(-c2nc(C(=O)N[C@H](CO)CC(C)(C)C)c(C)o2)cc1
",3.18552,0.826770602902,2.8242787414851414
"CC(C)(C)OC(=O)[C@@H](c1csc2ccccc12)[C@@H]([NH3+])CC(=O)[O-]
",1.0771,0.8383346029690001,4.0490734209479555
"CCn1ccc(C(=O)N(Cc2ccccc2)c2nc3ccc(C)cc3s2)n1
",4.66812,0.486055545698,2.2579306955658325
"CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NC1CC1
",2.7119,0.799856785905,2.3815166207920266
"CCC(=O)Nc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
",3.3132,0.778935437804,1.7925910279251998
"CCN(C)C(=O)NC1CC([NH3+])C1
",-0.5794,0.598737889161,3.478083993169624
"CCCC[C@](C)(O)C1(C)CC1
",2.7277,0.659949255524,3.468133626996808
"COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCOCC1
",2.2044,0.691714627254,2.176839736069152
"O=C(CCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)N1CCOCC1
",1.4883,0.731462122967,2.331143418777589
"O=C(CSc1cn[nH]n1)Nc1nnc(-c2ccccc2)s1
",2.0540000000000003,0.702149150776,2.390449575767157
"CC1(C)[C@H]([N+](=O)[O-])C[NH+](Cc2ccccc2)C[C@@H]1[N+](=O)[O-]
",0.4019,0.656560079337,4.824316159032019
"CCO[C@H](C)C(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
",2.2247,0.863689236312,2.467236353508577
"Cc1cc(C(=O)N2CCC(c3nnc(Cn4cccn4)n3C)CC2)cs1
",2.44962,0.707073475971,2.719246720232892
"Cc1cc(C)c(C(=O)CCCC(=O)Nc2cn[nH]c2)c(C)c1
",3.32666,0.788885107266,2.3467009107807044
"CC[C@H](C)n1nccc1NC(=O)c1cc(Br)cn1C(C)C
",4.2513,0.838311880985,3.1045944646308814
"COCCOC(=O)CCc1nc2ccccc2c(=O)[nH]1
",1.0453,0.638214802975,2.1554996010594536
"CCc1cccc(C(=O)N[C@H]2CCC[C@@H]2C(N)=O)c1O
",1.3384,0.782962370935,2.958285085143139
"Cc1cc(NC(=O)COc2ccccc2)n(-c2nc([O-])c3cnn(-c4ccccc4F)c3n2)n1
",2.53982,0.414055137319,2.792943101842169
"C[C@H]1CCC[C@H](C)C1NC(=O)N[C@@H](CCO)c1cccs1
",3.2955,0.7677591423819999,3.5489232955173007
"C[C@H](c1ccccn1)[C@H]([NH3+])c1ccc2c(c1)CCC2
",2.657,0.893963100372,3.4906106808286657
"COc1ccc([C@H]2Nc3c(ccc(Cl)c3C)[C@H]3C=CC[C@@H]32)cc1OC
",5.49212,0.7168947197040001,3.3383362512547965
"O=C(Nc1nc(-c2ccc(I)cc2)cs1)[C@H]1CCCO1
",3.5322,0.783881821964,2.654132128910266
"Cc1noc(-c2ccc(C(=O)N3CC[C@](O)(C(F)(F)F)C3)cc2)n1
",2.18432,0.908486695918,3.006315595189097
"Fc1ccc(OCc2csc(-c3ncccn3)n2)c(F)c1
",3.4573,0.724591902896,2.221471363181223
"CC1=C2C(=C(NC(=O)CSc3nnc([C@H]4CC5=C(CC[C@H](C)C5)S4)o3)O[C@H]2C)C(=O)N=N1
",4.4267,0.59726573707,4.920298737996276
"CSCCN(C)C(=O)c1ccc(-n2ccnn2)cc1
",1.7023,0.840463559103,2.4730412512168254
"Cn1cc(/C([O-])=N/S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(C)(C)C)n1
",1.1216,0.349709212967,3.1532036837290898
"C[C@H]1CN(Cc2c([O-])[nH+]nn2-c2ccccc2)C[C@@H](C)O1
",0.3692,0.836243214587,4.0142507423517015
"CC(C)C(=O)NCCNC(=O)c1ccc2c(c1O)OC(C)(C)C2
",1.6077,0.725608187376,2.501028358581774
"Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCC1
",2.34692,0.8625603026809999,1.9701873870104176
"Cc1ccn(-c2ccc(N3CC[NH+](CC4CC4)CC3)nn2)n1
",0.08562,0.8925377436299999,3.77541590526368
"CC(C)[NH2+]Cc1cnc(-c2ncc(Cl)cc2Cl)nc1
",2.3172,0.943496218508,3.418220206224082
"N#C[C@@H](C(=O)COc1ccc(Br)cc1)c1ccc(F)cn1
",3.23848,0.8182816328110001,2.844096104650093
"CC(=O)Nc1ccc(N)cc1Cl
",1.8806,0.659343771419,1.7363944460232208
"Cc1cccc(N2C[C@H](C(=O)N(C)Cc3ccc(O)cc3)CC2=O)c1C
",3.02054,0.910094653105,2.5775364065368653
"Cc1cccc(NC(=O)[C@H](C)N2CCN(c3[nH+]ccn3C)CC2)c1C
",1.60524,0.926361354723,3.453848812590508
"CC(C)c1cc(C(=O)N2CCCCC[C@H]2c2ccco2)on1
",4.1485,0.821372876319,2.9199890654687533
"C[C@H]1c2ccsc2CCN1C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.5071,0.6846722406569999,2.810694711584693
"N#Cc1ccccc1CN(C(=O)CCl)C1CC1
",2.28808,0.76909867731,2.2487251743119145
"NS(=O)(=O)c1cccc(NC(=O)CSCc2cccc(Cl)c2)c1
",2.8593,0.811613062545,1.9419539556661416
"CN[C@@H]1C(=O)Nc2cc(Oc3ccccc3Cl)c(Cl)cc21
",3.9983,0.865936679173,2.8220314371142385
"O=C1CN(S(=O)(=O)c2cccc(NC(=O)C3(c4cccc(F)c4)CCC3)c2)CCN1
",2.0066,0.760946178127,2.4626108459250027
"CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)N1CCOCC1
",2.635,0.574349996609,3.336213488093666
"Nc1ccc(Cl)cc1SC[C@H]1Cc2cc(Cl)ccc2O1
",4.6714,0.628265917376,2.8168698784565454
"C[C@H](c1cc2ccccc2[nH]1)N(C)C(=O)c1ccc(C[NH+]2CCCCC2)cc1
",3.5699,0.685102149817,3.7829208719922787
"CC(C)(C)[C@H](C[NH3+])N1CCO[C@H](C#N)C1
",-0.13262000000000002,0.714909788894,4.693002548415757
"COC(=O)c1ccsc1NC(=O)[C@@H]1Cc2ccccc2O1
",2.4769,0.884060065336,2.658182075966911
"Cc1cccc(S[C@H](C)CC(=O)NN)c1N
",1.43782,0.246527716318,3.0718440328508745
"Cc1cc(Nc2cccc([C@@H]3CCCN(S(=O)(=O)c4cn(C)cn4)C3)n2)[nH]n1
",2.15852,0.6804003699429999,3.5672119617358686
"CNC(=O)C(Cl)(Cl)Cl
",1.1026,0.55765560803,2.942676751367552
"Cc1ccc2oc(SCC(=O)N3CCC(C)CC3)nc2c1
",3.48682,0.7963830709909999,2.191114389662939
"CCc1ccc(CN(C(=O)[C@H](C)OC)C2CC2)cc1
",2.7749,0.783192889931,2.494291363556302
"C[NH2+][C@H](Cc1ccncc1)c1ccccc1SC
",2.2805,0.8364393275390001,3.5215037040118653
"CCO[C@H]1C[C@@H]1C(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1
",0.7751,0.8288059905609999,4.5551724497289365
"Cn1c(=C(C#N)C#N)s/c(=C/c2ccc(F)cc2)c1=O
",0.61256,0.7850030514309999,2.7254816695173107
"CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F
",4.64502,0.750492385227,3.6476225432170137
"COc1cccc(Cl)c1CN1Cc2ccccc2C[C@H]1c1nnc(C)o1
",4.33962,0.655693306176,2.949850714229173
"C=CCOc1c(C[NH+]2CCC[C@H](C(=O)NN)C2)cccc1OC
",0.0448,0.294976189797,4.2847535812839
"C[C@@H]1CCC[C@@H]([NH+](C)CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1
",1.9571,0.834781621209,3.8159085272531614
"C[C@@H](c1ccccc1)S(=O)(=O)Cc1cccc(F)c1
",3.5017,0.838109396971,2.402479155227621
"O=C1C[C@H](N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1cccc(Cl)c1
",2.4997,0.8213746497740001,2.6015808809092285
"C=CCNC(=O)NC(=O)[C@H](C)[NH+](C)Cc1cccc(Cl)c1
",0.755,0.690658313221,3.973877908343604
"CNc1nc(C)cc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1
",1.20492,0.8259026939599999,5.340268456772689
"COc1ccc(CCC(=O)Nc2cc(Cl)ccc2N(C)C)cc1OC
",3.9945,0.7801357870290001,1.9191589284843344
"Cc1ccc([N+](=O)[O-])c(N(C)[C@H](C)CS(C)(=O)=O)c1
",1.77252,0.61290462968,3.015963631398349
"CCc1ccc([C@@H](C)NC(=O)C[S@@](=O)c2nncn2C(C)C)cc1
",2.4064,0.833621459591,3.4416013944410206
"N#Cc1ccc(/C=C2/CS(=O)(=O)c3c(F)cccc3C2=O)cc1
",2.75098,0.7508021369140001,2.7158133306661423
"Cc1cc(C)cc(C(=O)NCC(=O)NC[C@@H](C)c2ccccc2)c1
",2.9531400000000003,0.8500934768100001,2.310673647584464
"SCC1(CSc2nncs2)CC1
",2.3402,0.6209991194569999,3.517511244665757
"C[C@H](CC(N)=O)[NH2+][C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",1.9838,0.833502510355,3.9419288192747786
"C/[NH+]=C(\NCc1nc(C)c(C)o1)NC[C@H](C)c1cccc(C)c1
",1.14916,0.579276798697,3.6817517381239617
"CCCNC(=O)C[C@@H](C[NH3+])N1C[C@H](C)OC[C@@H]1C
",-0.3776,0.7074290493850001,4.192183263278041
"Cc1nn(C)c2[nH]nc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c12
",2.34702,0.779282116075,3.3403593802051903
"O=C(CCC1CC1)[C@@H]1CN2CCC[C@H]2CO1
",1.6089,0.731234731981,3.4954043263648535
"C[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)CC1
",0.4579,0.849432200184,2.852964995656599
"OCC[NH+]1CCC[C@@H](c2ccnc(Nc3cnccn3)n2)C1
",-0.2352,0.73036389902,4.524528881473153
"Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
",2.88292,0.332356383667,2.5113760820200977
"COc1ccc(C)cc1CC(=O)CCC(F)(F)F
",3.45772,0.792710702667,2.1330923490688374
"Cc1ccc(N2CCN(C(=O)CCn3cnc4c([nH]c5ccc(C)cc54)c3=O)CC2)c(C)c1
",3.54196,0.511241711209,2.4561785249398547
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(C)cc2)cc1
",2.13452,0.7555527883290001,1.8742323063650692
"Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
",4.14732,0.552957469646,2.7918864305488515
"COc1ccc(CC[C@H]([NH3+])CSc2ccccc2Cl)cc1
",3.684,0.767793607875,2.9538413067361433
"CC(C)[C@@H](NC(=O)c1ccc(F)cc1O)c1nc(-c2cccnc2)no1
",3.1034,0.7191371887729999,2.8111256056938725
"CCCOc1ccccc1C(=O)N/N=C/c1ccc(O)cc1O
",2.6505,0.562451235052,2.130620483033006
"Cc1nn(C)c(C)c1CN[C@@H]1C[C@@H](C)[NH+](C)C[C@@H]1C
",0.43814,0.849001367254,4.768220985727331
"Cc1ccc(OCC#CCNC(=O)[C@H]2CC(=O)N(C)C2)cn1
",0.36672,0.833669796274,3.13563511296964
"CC(C)c1[nH+]ccn1CCC(=O)NC[C@@H]1CCC[C@@H]1O
",1.0929,0.829701797712,4.227751268959322
"NC(=O)[C@@H]1CCC[C@H]1Nc1cc(-n2cccn2)nc(N)n1
",0.3104,0.760077870288,3.4511415115824717
"C[C@@H](CNC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1
",3.3347,0.74351028933,2.4031996111731133
"CCn1nc(C)c([C@H](C)[NH2+]C[C@@H](O)c2cccc(C)c2)c1C
",2.18626,0.861820030554,3.89670894064475
"COc1ccc([C@H](C)NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1OC
",4.1851,0.7807954937430001,3.146215262938348
"Cc1cc(NC(=O)c2ccccc2Cl)n(-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)n1
",4.83216,0.398786540618,2.4854557753490205
"CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2cccc(C)c2)n1
",2.84132,0.4626193628320001,2.414838674072735
"Cc1ncc([N+](=O)[O-])n1CCSC[C@H](O)CO
",0.18612,0.422850598373,3.3898372112883437
"C[NH2+]Cc1ccc(C(=O)OC)cc1
",0.1664,0.6908029640860001,2.8267551346242112
"COc1ccccc1[C@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[NH+]1CCCC1
",2.737,0.650366104343,3.503992537370109
"Cc1cc(N2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)nc(N)n1
",1.68832,0.743475996604,2.8576260062011247
"Cc1cc(F)cc(N2CC(=O)N[C@H](CC(C)C)C2=O)c1
",2.01162,0.923784044408,2.9485214304133613
"COCCN1C(=O)NC(=N)[C@@]1(C)C1CC1
",0.80397,0.733855281503,3.740876958954045
"COc1ccc(CNC(=O)C[C@@H](NC(C)=O)c2cccs2)cc1
",2.6404,0.816141419213,2.4115813054316546
"C[NH+](Cc1csc(C(C)(C)C)n1)[C@H]1CCSC1
",1.9608,0.910206964113,4.8601185973771095
"CCCNC(=O)[C@@H](CC)n1c2ccccc2c2nc(=O)cc(C)n21
",2.43492,0.78265157016,3.210960903612019
"CC[C@H](CO)NC(=O)Nc1cc(C(=O)N(C)C)ccc1C
",1.58922,0.777668034781,2.486935152889989
"C[C@]1(c2ccccc2)O[C@@H](O)C[C@H]1n1nc2ccccc2n1
",2.6265,0.7867553909370001,3.625121085563936
"O[C@H](CNn1cccc1)c1ccc(F)cc1
",1.9043,0.8304240813770001,2.9916993723546472
"COc1ccccc1[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1
",3.1516,0.836606555159,2.550148044829008
"CC(C)c1c([O-])[nH]c([C@@H]2CSCCO2)nc1=O
",0.7714,0.858257103052,4.198178490730456
"O=C([O-])c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1Cl
",1.1591,0.614219478754,3.464496126967086
"CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1Br
",3.219,0.78080643253,2.056213440565939
"Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)Nc3cncc(C)c3)C2)cc1
",2.42214,0.832225400668,2.639739005289464
"CC(C)c1ccc(C(=O)NNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1
",0.9033,0.642862764982,3.3414622336018582
"C=CCCC(=O)N1CCNC(=O)[C@H]1CC
",0.6896,0.706189386984,3.0036845949765585
"Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1C
",2.85664,0.636228566661,2.1388261549065035
"CC1CCC(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)CC1
",4.2335,0.478769054237,2.3997945676653245
"OCC[C@@H]1CCC[NH+](Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)C1
",1.0252,0.76798193546,4.509511850819667
"Cc1[nH]c2ccccc2c1C1=CCN(C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1
",5.01414,0.465954941359,2.507133777055936
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccc3c2OCCO3)o1
",2.17512,0.844698989911,2.8689926622396933
"N#Cc1cccc(C(=O)N2CCC(c3cccs3)CC2)c1
",3.639580000000001,0.826715264321,2.117062283736079
"C[C@@H](C1CC1)[NH+](C)Cc1cn2ccccc2c1C#N
",1.62418,0.891007198197,4.328673438448404
"Cc1noc(CCN[C@H]2C[C@H](C)[NH+](C)C[C@@H]2C)n1
",-0.17828,0.806926242904,4.88977297045717
"C[C@H]1Cc2c(Br)cccc2C1=O
",2.824,0.658509259829,2.8931187582013216
"COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)[C@H]4N=C(C)C=C4C)C3)cc2)c1
",4.3287,0.734151075458,3.2972156859553685
"C[C@@H](CC#N)Sc1ccccc1NC(=O)N(Cc1ccncc1)C1CC1
",4.67238,0.6908887260619999,2.974610107160567
"COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)Nc2ccncc2)cc1
",3.0278,0.6079859380039999,2.910447358889888
"Cc1cc(F)ccc1NC(=O)C(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C
",2.85102,0.674523752503,2.690815349309833
"CC(C)N1C(=O)NC2NC(=O)N(C(C)C)C21
",0.5058,0.7345237057289999,3.4428177061175624
"C=CCNc1nc(-c2ccc(SC)cc2)cs1
",4.1299,0.6228734032150001,2.2712295331749357
"Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccccc3)n[nH]2)c1
",3.32914,0.6770390007420001,2.1877142519538197
"O=c1[nH]cnc([O-])c1-c1ccccc1Cl
",1.1639,0.795748236097,2.8109979539687515
"C[C@@H](Oc1ccccc1Br)C(=O)N1CCC[NH+](Cc2ncc(C(C)(C)C)o2)CC1
",2.8193,0.733288817518,4.230196915235629
"CSc1ccc([C@H](C)N[C@H]2CCC[C@H]([NH3+])C2)cc1
",2.6122,0.819159844877,3.824795323486741
"Cc1cc2c(NC[C@H](O)c3cccc(C(F)(F)F)c3)ncnc2s1
",4.16402,0.7105916431139999,2.8956881137153463
"COC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F
",4.591,0.594424504849,3.4129620701799817
"C[C@@H](c1cccc(O)c1)[NH+](C)Cc1ccc(N(C)CCC#N)cc1
",2.51798,0.821540455948,3.9100741739003664
"CC1(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1)C(=O)C2
",3.0205,0.8187804120059999,3.701952795491304
"Cc1ccc(NC(=O)C(=O)NCCSc2ccccc2)c(F)c1
",2.98112,0.49768603994,1.9637168143939532
"COc1cc(C)c(S(=O)(=O)Nc2cnn(C(C)(C)C)c2)cc1OC
",2.76452,0.888582622543,2.415852034759249
"O=C(NCC[NH+]1CCCCC1)NNc1ccccc1Cl
",1.0349,0.622326623414,3.571746829874196
"Cc1cc(C)c(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c(Cl)c1
",3.74904,0.858314581656,2.3032692963773123
"CCN(C)S(=O)(=O)NCc1cc(Br)cs1
",1.7967,0.907351323282,2.6928927341885327
"CC1(C)CCC[C@H](CN2CCn3cc[nH+]c3C2)[C@@H]1[NH3+]
",0.5546,0.849460649745,5.186065552623536
"NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(C(F)(F)F)cc1
",2.6165,0.78508656816,2.29309026953033
"CCn1c(C(=O)NCCc2ccccc2F)cc2sccc21
",3.8343,0.73853078998,2.194716763780164
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)C1
",0.7029,0.6916618105940001,3.676124461752004
"COC[C@H](C)O[C@@H]1CC[C@H](O)C1
",0.9513,0.699435339752,3.5623239270227782
"COc1cc(C(=O)N2CCNC[C@H]2C#N)ccc1C
",0.9412,0.870808478823,2.854441129102801
"O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccccc1N1CCOCC1
",3.6847,0.406592136143,2.3913118607924897
"COc1ccc(Br)cc1CN1CC[NH2+]C[C@H]1C#N
",0.72888,0.910570424878,3.9254261892189657
"COc1ccc(Cl)cc1NC(=O)Cn1c(C(C)C)nc2c(c1=O)CC[NH+](Cc1ccccc1)C2
",2.8086,0.540218550499,3.6769255094962214
"CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
",1.24312,0.346788410484,2.3456280474937987
"CSCC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)cc1
",3.0027,0.92036384702,2.3549936274662606
"COc1ccc(CC(=O)NCC[NH+]2CCC(O)(c3ccc(F)cc3)CC2)cc1
",1.0595,0.674855020351,3.1604465831242017
"Cc1cc(=O)oc2cc(OCCO)c(Cl)cc12
",2.1259200000000003,0.855936945272,2.1829441595819645
"C[C@H]1CN(C)c2ccccc2C[NH+]1Cc1cc[nH]n1
",0.8331,0.8492880256049999,4.7172187927167775
"COc1ccc([C@@H]2NC(=S)NC3=C(C4=[NH+]CCN4)CCC[C@@H]32)cc1
",0.3505,0.61037161889,4.378776519316143
"c1cnc2nc(-c3ccc4c(c3)OCCO4)cn2c1
",2.1675,0.668723796098,2.345230320042736
"CN(C)C(=O)CN(C)C(=O)c1cccnc1SCc1ccc(F)cc1
",2.6732,0.739615328351,2.2094184602569094
"CCCCOC(=O)CN1CCN(c2cccc(C)c2)CC1
",2.4603200000000003,0.5946825390680001,1.853102081970631
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2cc(Cl)cc(Cl)c2)cc1
",3.35592,0.6977887532829999,2.2349034026508274
"C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2
",-0.9725,0.763057247879,5.534012069480033
"COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc1
",1.4648,0.489878218885,4.355331241947603
"COc1ccc(Cl)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br
",3.8218,0.788339201964,1.9113181186753323
"CCc1nn(C)cc1CNC(=O)N[C@@H](C)c1ccc(Cl)s1
",3.2578,0.8712033954709999,3.055750670131369
"C[C@H](C/[NH+]=C(/N)NC1CCCCCC1)Cn1cccn1
",0.2269,0.420131112982,3.7354260281145097
"Cc1cnc(-c2nc(C3CCN(C(=O)CCc4ccccc4F)CC3)no2)cn1
",3.31292,0.647238090243,2.5124143720706757
"CC(=O)Nc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1
",2.7665,0.8831234529449999,2.0476359343701063
"CN(C(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-])C1CC1
",-1.4804,0.7470649512209999,4.885929529236775
"Cc1nnsc1C(=O)N1C[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C
",2.78212,0.870262010922,3.5800580469116787
"[NH3+]C[C@@H]1CCCC[C@@H]1[NH+]1CC2(CCCCC2)C1
",0.6361,0.720444017436,5.421351358666889
"Cc1cccnc1N1N=C(C(C)C)N[C@H]1c1cc(=O)[nH]c2ccc(F)cc12
",3.44852,0.72984535197,3.5618448222310644
"CCCc1noc(CCC(=O)Nc2ncccc2C)n1
",2.29682,0.875182975261,2.228155471504799
"Cc1ccc(C[NH2+]Cc2ccccn2)o1
",1.24662,0.821779798177,3.3231303216011203
"CC[C@H](C)N1C(=O)C(CC)(CC)NC(=O)[C@@]1(C)C1CC1
",2.4708,0.840178783529,3.8752981835831593
"COc1cc(C(=O)NO[C@@H]2CCCCO2)ccc1OC(C)C
",2.6704,0.815200963199,2.7081127804634364
"CCOCCCC(=O)N1c2ccc(N)cc2C[C@H]1C
",2.3631,0.6549452234049999,2.7178971523248627
"C[C@@]1(c2n[nH]cc2C(N)=O)CCC[NH+](CCOc2ccccc2)C1
",0.524,0.736649854995,4.518262902498178
"COc1cc(F)cc(C[NH2+][C@H]2CCCc3cc(OC)ccc32)c1
",2.9839,0.910986277095,3.4669855012358504
"CCC[C@@H]1CN(C(=O)CCc2c[nH]c3c(C)cccc23)CCO1
",3.43642,0.899528548002,2.832466620116968
"C[C@@H]1CCC[C@@]1(C#N)c1cccc(F)c1
",3.40708,0.6720164975849999,3.4176076033608123
"CS(=O)(=O)c1cc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)[nH+]c1-c1ccc(Cl)cc1
",4.0762800000000015,0.532871447679,3.1081755885497824
"O=C(c1cccc(Oc2cnccn2)c1)N1CCCCCC1
",3.2851,0.8572443639030001,2.0091730613287684
"O=C(NCc1ccc(F)cc1F)C1CCN(c2ncnc3c2oc2ccccc23)CC1
",4.187,0.513161048293,2.4038160112947047
"O=C(Oc1cccc(F)c1F)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.0326,0.5909924575159999,2.2856745328799377
"CCOc1ccccc1OCCn1cc(Cl)c(=O)[nH]c1=O
",1.6677,0.8877792335150001,2.11870620191848
"C[C@H](NC(=O)c1sccc1S(=O)(=O)N1CCOCC1)c1cccc2ccccc12
",3.4132,0.659452331652,2.6919868988353937
"CCOC(=O)C1(C)CC[NH+](CC(=O)Nc2cccc(Cl)c2C)CC1
",1.83502,0.7993109815039999,3.4573104263676413
"O=C([O-])c1ccccc1S[C@H]1CCOC2(CCCCC2)C1
",3.0241,0.851692969726,3.969238665171265
"C[C@H](NC(=O)NCCc1cn2ccccc2n1)c1cccc(Cl)c1
",3.5906,0.725550438387,2.6561439016652315
"CCc1nn(C)c(Cl)c1C[NH+]1CCCC[C@@H]1c1ncc[nH]1
",1.6691,0.909949882019,4.776063819274778
"O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1
",4.0419,0.877270765835,2.7332682794408587
"COC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
",-0.4212,0.67881135669,3.652291015917763
"Cc1cc(C)cc(CC(=O)[C@H]2CN(C(C)C)CCO2)c1
",2.5242400000000003,0.844139026347,2.8898543907863203
"C/C=C/C[S@](=O)Cc1csc(-c2ccc(OC)cc2)n1
",3.6435,0.7447360856540001,3.1329727124646425
"O=C(NCCN1CCOCC1)c1cc2c([nH]c1=O)CCCC2
",0.3157,0.8591189152299998,2.35023778026368
"NC(=O)c1cncc(Sc2ccc(C(F)(F)F)cn2)n1
",2.1405,0.942167665907,2.6945619492375914
"COC[C@@H](C)NC(=O)Nc1ccc(NC(=O)C[NH+]2CCCCCCC2)cc1
",1.6305,0.587766915016,3.5792272345555824
"C[NH+](CCCCCS)[C@H]1CCSC1
",1.1067,0.508022984115,5.278462942614429
"CC[C@H](C)[NH2+]CCc1ccc(C(=O)[O-])cc1
",-0.0455,0.7539471754889999,4.102865532281677
"COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC
",1.0879,0.587588525391,3.449218449244274
"COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCC(C)CC1
",2.3461,0.672416358119,2.1470452674793283
"O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1
",4.015,0.565365742602,2.5369218852755933
"O=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",1.3631,0.6927080812630001,2.8546439418076712
"N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCC3)CC2)cc1
",1.58138,0.835397625781,2.0859524365962177
"O=C(CCC1=c2ccccc2=[NH+]C1)Nc1ccc2nc(N3CCOCC3)sc2c1
",0.4163,0.657039631851,3.1744622381580774
"O=C(Cc1ccccc1Br)C1([NH+]2CCCCC2)CCCC1
",2.9423,0.877000634483,3.7441601399781965
"C[C@H](CNC(=O)c1csc(S(N)(=O)=O)c1)N(C)c1ccccc1
",1.6502,0.8326955026109999,2.846007679058028
"CNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1
",3.1817,0.717636057923,2.6335618998902484
"COc1ccc(-c2nc3c(C)cccc3cc2CN(C)Cc2cc[nH]n2)cc1OC
",4.58252,0.468488819028,2.734867592666633
"C[C@@H](C1CC1)N(C(=O)C[NH+]1CCC(c2ccc(O)cc2)CC1)C1CC1
",1.944,0.833865971158,4.031508373030067
"COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(F)cc2F)c(=O)c3=O)cc1
",1.4822,0.623409929524,2.4234145789339614
"N#Cc1csc(C(=O)NCc2nc(-c3cccs3)no2)c1
",2.66128,0.795584907646,2.607606546031162
"CCc1nc(-c2cc(C)[nH+]c3ccccc23)nc([O-])c1Br
",2.81782,0.7133889818729999,3.9405901654126128
"Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(=O)[nH]cnc32)cc1
",2.87672,0.460191594323,2.5739852420639355
"CC[C@@H](COC)NC(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-0.9919,0.651277768948,3.9256710616945942
"O=C(c1cc(C2CC2)[nH]n1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
",1.1657,0.858259454709,2.4896706537048257
"C[C@@H](OC[C@@H]1CCCO1)C(=O)Nc1ccc(N(C)C)c(Cl)c1
",2.9286,0.865241537155,2.9627775030659365
"Cc1ccc2oc(C(=O)N3CCC[C@@H]3C[C@@H](C)O)cc2c1
",3.11672,0.931108139615,3.077267313407765
"Cc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)NCc3ccco3)n2)n1
",1.51624,0.766215207386,2.9771949664366613
"Cc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)Cc1ccccc1
",3.59202,0.842986175607,1.8641818402815264
"COc1ccccc1CC(=O)C(C)(C)OC
",2.2318,0.76796302803,2.1372933769583504
"O=C([O-])CC[C@H]1CCCC[NH+]1C[C@@H]1COc2ccccc21
",0.1301,0.860191472766,4.954955436924103
"COc1cccc([C@H](O)CNC(=O)Nc2cc(OC)ccc2F)c1
",2.698,0.755391054775,2.3606375970678144
"O=C(CO[C@H](c1ccccc1)C(F)(F)F)N1CCN(C(=O)c2nc[nH]n2)CC1
",1.4093,0.8324749214489999,3.3890895834495964
"CCc1ccsc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
",3.7817,0.802112957532,2.2298319248691403
"O=C(O[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccc(OCC2CC2)nc1
",2.9848,0.769606158937,4.2530216154103035
"CCN(C(=O)CCC(=O)Nc1nnc(C2CC2)o1)c1ccc(F)cc1
",2.8579,0.8264932047319999,2.403623983429391
"O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)C(O)(c1ccccc1)c1ccccc1
",3.4607,0.62821625735,4.087750283586283
"CCOc1cccc2cc([C@H](C)NC(=O)N3CCOCC[C@@H]3C)oc12
",3.7129,0.890691851107,3.180812843469956
"COC(=O)c1cccc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1
",2.9829,0.773579622926,2.095276154919871
"C[NH+](CCC1OCCCO1)CCS(C)(=O)=O
",-1.3012,0.674061555432,4.4393868609530065
"COc1cccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)c1
",2.9514400000000003,0.420661130042,2.574979005264342
"CC[C@@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc(Cl)c1
",4.8774,0.701854919385,2.9249732376037074
"CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(F)c1
",3.9265,0.682929937854,2.0569691126663496
"O=C(COc1cc(F)ccc1F)N[C@@H]1CCC[C@@H]1n1cc[nH+]c1
",1.8692,0.919355191048,3.9643167550332254
"CC(C)NC(=O)C[NH+](C)CC1CCCCC1
",0.606,0.72186855581,3.8604099378760814
"CCOc1ccc(/C=N/N2C([S-])=NN[C@@H]2[C@H]2N=NC3=C2CCC3)cc1OC
",2.7494,0.598125221055,4.4405400068344765
"Cc1ccc(O[C@@H](C)CNC(=O)N2CCCC[C@@H]2C2OCCO2)cc1
",2.69932,0.8848072744159999,3.152017204250022
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)NCCOC
",1.7717,0.69952577034,3.969691284458257
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)[C@H]2CCCN(CC(F)(F)F)C2)C1
",2.6985,0.702997039733,3.3985758421524244
"COc1cc([C@H]2Nc3c(ccc(Cl)c3C)[C@H]3C=CC[C@H]32)ccc1O
",5.18912,0.710579891525,3.4488602127970616
"Cc1[nH]nc(C(=O)N[C@H](Cc2cccc(F)c2)c2cccc(F)c2)c1[N+](=O)[O-]
",3.61832,0.486251343917,2.8840845800790618
"C[C@H]1N=NC(=S)N1NCc1ccc2c(c1)OCO2
",1.8186,0.8496425346170001,3.6045486744260655
"CCOc1ccccc1CNc1ccc2c(c1)COC2
",3.7276,0.871304117828,2.065568728898608
"COCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1cnccc1C
",1.78452,0.90297192583,3.1962575292078785
"CCc1ccc([C@@H]2C[C@H](C)CC[NH+]2CCC(=O)N(C)CCC#N)o1
",1.96008,0.834736151049,4.735548704726553
"O=S(=O)(c1cccc(-n2cnnn2)c1)N1CCOC[C@H]1C1CC1
",0.4618,0.8229812276039999,3.0513197669701158
"CCOc1ccc(N2CCc3c2nc2ccc(Br)cc2c3N)cc1
",4.6724,0.681430824024,2.2835545431204523
"Cc1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)c2)cc1Cl
",4.24982,0.7158694392380001,1.9223999847218265
"Cc1ccc(-c2nnco2)cc1NC(=O)c1ccc2c(c1)OCCCO2
",3.45862,0.760913646903,2.3052952789373453
"O=C1CCc2cc(S(=O)(=O)NCCc3ccccc3Cl)ccc2N1
",2.7457,0.851611423174,2.1498063334017825
"Cc1ccc2c(c1)=C1S[C@@H](C(=O)NCCC(C)C)C=C1C(=O)[NH+]=2
",-0.45228,0.816669289913,4.356630584277808
"CCn1cc(CC(=O)N(C)Cc2nc3c(s2)CCCC3)c2ccccc21
",4.1976,0.651076670875,2.528339643309815
"Cn1c(CC2=NC(=O)[C@@H]3SC4=C(CC[C@H](C(C)(C)C)C4)C3=N2)nc2ccccc21
",4.7112,0.693393937436,4.191343506855391
"CC[C@H]1CCCC[C@H]1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
",2.4096,0.616400797349,2.812208502258576
"CC[C@](C)([NH3+])C(=O)N[C@H](C)c1ccccn1
",0.6694,0.799806691209,3.691714577589868
"C[C@@H](Sc1ccccn1)C(=O)Nc1cnc2ccccc2c1
",3.7491,0.724117309745,2.4741958992599606
"CC(=O)N[C@@H](CC(=O)Nc1ccc(C)c(C(N)=O)c1)c1ccc(C)cc1
",2.60834,0.7416434731939999,2.420108725063411
"O[C@H](CCC(F)(F)F)C[C@@H]1CCCc2ccccc21
",4.2,0.8361602109280001,3.1466116097111034
"COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N(C)[C@H](C)c2ccccc2)c1
",2.6432,0.796635911101,4.024254192830494
"Cc1cc(C)cc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c1
",2.83368,0.8920778116410001,2.8384848279188883
"C[NH2+][C@H](c1ccc2c(c1)oc(=O)n2C)[C@@H]1CCO[C@@H]1C
",0.7908,0.916853636455,4.543400783384001
"Cc1cc(C(=O)Nc2cccc(F)c2I)on1
",2.97902,0.842610779454,2.3892901497619974
"O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2s1
",3.1529,0.717096420842,2.18217321626007
"C=CCC[C@H](C)OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O
",2.385,0.46291645195,4.01890832639125
"NC(=O)[C@@H](OC(=O)CCc1ccc(F)cc1)C1CC1
",1.5654,0.800790256003,2.6541212452131067
"COc1ccc(CC(=O)NC[C@@H](C(C)C)N2CCOCC2)cc1
",1.7107,0.837406345123,2.484797636792601
"CCc1nc2n(n1)CCC[C@H]2Nc1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",1.2657,0.849398867191,4.023110615582022
"CCc1nc(CC)n([C@@H]2CCC[C@]([NH2+]C)(C(=O)[O-])C2)n1
",-0.8001,0.800031534095,4.7663737564718085
"O=C(NCCc1ccccn1)NC[C@@H]1CN(Cc2ccccc2)CCO1
",1.8243,0.801481486667,2.5355071857576448
"Cc1cncc(C(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)c1
",2.78722,0.941063478065,2.90579014943596
"CC[C@H]([NH3+])[C@H](c1ccc(C)s1)N1CCO[C@H](C#N)C1
",1.3425,0.914980426322,4.612897175348722
"O=C(Nc1cccnc1N1CCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1
",2.2689,0.9133906377299998,2.5839773840190787
"CC(C)[C@@H](Sc1ccc(O)cc1)C(=O)NCc1ccccc1F
",3.9644,0.759597040254,2.578925055431656
"CC(=O)c1ccnc(N2C[C@@H](O)C[C@@H]2C[NH+](C)C)c1
",-0.6317,0.741149670294,4.205714467810913
"Cc1cc(NC(=O)N2CCC[C@@H]2Cc2ccccc2Cl)no1
",3.87542,0.903595259914,2.6770703841500723
"C[C@H](CCO)CNC(=O)N[C@@H](c1cccs1)C(C)(C)C
",3.153,0.7448266684489999,3.2535657378237897
"Cc1cc(C)n([C@@H](C)C[NH+]2CCC(Oc3ccccc3F)CC2)n1
",2.32634,0.912328494572,3.971712571741957
"COc1ccc(OS(=O)(=O)c2cc(F)ccc2C)c([N+](=O)[O-])c1
",2.81862,0.468140279607,2.1354898970433123
"CSc1cc(C)c(OC(=O)Nc2c(C)cccc2C)c(CO)c1
",4.43696,0.778427050179,2.4336804323144943
"O=C(c1ccccc1)[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1
",4.8442,0.34546577097,3.0154020922475078
"CCOc1ccc(-c2c(C)sc(NC(=O)c3ccccc3)c2C(=O)OC)cc1
",5.16112,0.563031163197,1.9584564248963527
"Cc1nc(CNC(=O)c2cccc3c2O[C@H](C)C(=O)N3)c(C)s1
",2.4093400000000003,0.905102590107,3.152705343893192
"CC[NH+](CC)CCNC(=O)c1nn(C)c(S)nc1=S
",-0.51221,0.508518845024,4.354677902800535
"N#C/C(=N/Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccn1
",2.09568,0.604902298299,2.638756731068792
"O=C(Nc1ccccc1F)C1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1
",4.3842,0.6732444033580001,2.142472501927619
"COc1ccc([C@](C)([NH3+])Cc2nccs2)cc1
",1.8515,0.904636663684,3.3177244604522222
"C=C[C@@H](/C=C/c1ccc(O)cc1)c1ccc(O)cc1
",4.0808,0.774927629914,2.919952014443877
"CC[C@@H](C)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1
",1.0024,0.872316623854,2.7142576025745324
"C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
",1.8812,0.828034720183,2.7547697629259176
"Cn1c(C2CCC(CNC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)nc2ccccc21
",2.9245,0.64821096897,2.2550396435979176
"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)[C@H]2SCCc3ccccc32)c1
",3.6291,0.821546993508,3.1393092309258126
"Cc1cc(C[NH+](C)Cc2cnc3cnccn23)cc(C)c1OCC(F)(F)F
",2.5021400000000003,0.714982018303,4.0241244173727635
"COCCSc1ccccc1C(=O)N1CCCCCC1
",3.4413,0.602138139507,1.927425344463057
"Cc1cccc(C(C)(C)CNC(=O)C(=O)Nc2cccc3ccc(C)nc23)c1
",3.88414,0.6578115459780001,2.3150051777987564
"COCCNC(=S)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
",1.2148,0.615469420284,3.5552057393207512
"CS(=O)(=O)[C@H]1CCC[C@@H]([NH+](CCO)Cc2ccccc2)C1
",0.4196,0.8173933247499999,4.481222382870626
"COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)cc1
",2.48672,0.8063192884289999,1.8592691676263813
"CC(C)C[C@@H](NC(N)=O)C(=O)NC[C@@H](C)[NH+]1CCc2sccc2C1
",0.2768,0.580587145166,4.498668316458105
"C=CCN(CC=C)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
",5.3694,0.534077310751,2.2057646245987943
"CC(=O)Nc1cccc(/C([O-])=N/S(=O)(=O)c2ccc(C)cc2F)c1
",1.5883200000000002,0.675128624218,2.649821679729664
"O=S(=O)([O-])c1ccc(Nc2ccc3ccccc3c2)cc1
",3.4875,0.7348009852069999,2.1184243896629398
"CCS(=O)(=O)N[C@H]1CCC[C@H]1CO
",0.0867,0.7047478789399999,3.2290709378624247
"CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccc(O)cc3)c(=O)n12
",1.9806,0.709514437058,4.356558841939888
"CN(C)C(=O)c1cc(NC(=O)N(C)CCO)ccc1F
",0.9835,0.877346164029,2.1243250842158212
"O=[N+]([O-])c1ccccc1-c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
",3.7272,0.468642945886,2.547908153249848
"CC(C)[NH2+]CCS[C@@H](C)CCO
",0.4623,0.5870695657370001,4.585390305404119
"COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC)c(O)c2)cc1
",4.3294,0.327368995731,3.246555317188529
"COC1CC[NH+](CCNC(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
",0.0191,0.812528717666,3.4426785384518315
"CN(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c[nH+]1
",1.8894,0.875291269869,3.450385458170163
"Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
",1.30132,0.464212661587,4.038776574268127
"O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2F)CC1
",4.7145,0.677873818371,2.0459294894636617
"CCSC[C@H](C)N(C)C(=O)c1ncccc1C(F)(F)F
",3.314,0.8217014710349999,3.2442487647142797
"CCc1nn(C)cc1CNC(=O)C(=O)Nc1ccccc1OC(C)C
",2.0246,0.7891424562330001,2.3843616040696194
"O=C(NCC(F)(F)F)[C@@H]1CCC[NH+](CC2=Cc3ccccc3OC2)C1
",1.4358,0.867097188452,4.341582724293358
"COc1ccc(C[NH2+]Cc2ccc(-n3cncn3)cc2)c(OC)c1
",1.5481,0.722263245449,2.9300714853087
"Cc1noc(C)c1S(=O)(=O)N(C)Cc1nc(-c2cccnc2)no1
",1.55714,0.687470071207,2.5171712655284804
"[NH3+][C@H](C(=O)[O-])c1ccc(OCC(=O)N2CCCC2)cc1
",-1.2793,0.765622477813,3.2169273827943123
"CCCC[C@H](C(=O)[O-])[C@@](C)(O)COC
",-0.0599,0.647871174025,4.061463861457823
"CCN1C[C@H](C(=O)Nc2nc(C[NH+]3CCC[C@H](C)C3)cs2)CC1=O
",0.7648,0.836995370617,4.4912027467337134
"CC(C)(C)n1nc(C(=O)N2CCN(c3ccccc3F)CC2)cc1C1CC1
",3.617,0.807491914007,2.3942170387610986
"CNC(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
",1.4467,0.6807508491159999,2.922043419988196
"CO[C@H]1C[NH2+][C@H](C(=O)NCCc2ccc(F)cc2C)C1
",0.14352,0.827690921354,3.977365829398882
"C[C@H](c1cccc(O)c1)N(C)C(=O)c1nc(C2CC2)n2ccccc12
",3.7505,0.7668379796699999,2.9355872741289666
"CCOc1ccccc1N1CCN(CC(=O)Nc2ccccc2OC)CC1
",2.8546,0.8073887233949999,1.7968590979326962
"CN(C)c1ccc(/C=N/[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
",3.7476,0.364898192558,3.0530059008700583
"COc1cccc(C(=O)N[C@H](C#N)C2CCCCC2)n1
",2.29248,0.914507444104,2.8934682590233467
"COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](C)Cn1nc(C)cc1C
",2.20796,0.7776737054899999,2.7059947488987284
"CCNC(=O)N1CC[NH+](C2C[C@@H](C)C[C@H](C)C2)CC1
",0.7411,0.7743549040459999,4.6407735835862844
"C[C@H]1C[C@@H]1C(=O)N1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
",-0.7661,0.7338428328740001,3.2097397989342697
"Cn1c(CSCc2nc3ccccc3s2)nnc1-c1ccccc1
",4.5252,0.506180357414,2.2952544724623913
"CSC[C@@H](C)NC(=O)NCC(C)(C)c1ccccc1F
",3.154,0.835107141218,2.9079598919518226
"NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2F)cc1
",2.6978,0.8588742062029999,1.881730981765044
"N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)COc1ccc([N+](=O)[O-])cc1)CCCC2
",3.3432800000000005,0.527753954542,3.0397659793618614
"CCCNC(=O)C1CCN(c2ccc(SCC(=O)N3CCc4ccccc4C3)nn2)CC1
",2.8962,0.6444728999329999,2.4341642237855154
"Cc1ccc(Oc2ccccc2)c(NC(=O)C2CC[NH+](C)CC2)c1
",2.65052,0.904184749509,2.8762963491405213
"CCc1ccccc1N/C=C1\C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O
",5.04362,0.550059821839,2.506187270035964
"O=C(CCSc1nnc(Nc2cccc(F)c2)s1)N1CCc2ccccc21
",4.4923,0.591009310814,2.31541749056246
"CC(C)Oc1cccnc1C(=O)N(C)c1ccccc1
",3.1454,0.845080717728,2.095836949237592
"COc1ccc2c(c1)[C@@H]([NH2+]C1CCC(C[NH+](C)C)CC1)CCCO2
",1.1756,0.8592355508670001,4.496127179257203
"CC[NH+](Cc1ncc(Cl)n1C)CC1CCN(c2cccc[nH+]2)CC1
",1.209,0.8614846730239999,4.911752597317403
"C[C@](O)(CNC(=O)CCn1cnc2ccccc21)c1ccsc1
",2.5118,0.7291010814390001,2.9861945921449404
"C#Cc1cccc(NC(=O)NCCC[NH+]2CCCCCC2)c1
",1.6384,0.5664598948640001,3.4860464341098343
"CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc21
",3.8204,0.471340038571,3.1758149837479204
"CCN(Cc1ccccn1)C(=O)C1CCC(C(=O)[O-])CC1
",0.9864,0.821412367228,2.6213474013969678
"Cc1ccccc1-n1cc(C[NH2+]Cc2c[nH]nc2-c2ccc3c(c2)OCO3)cn1
",2.56312,0.530792507352,3.396710717585626
"CCN(Cc1cnn(C)c1)C(=O)c1cc(C)nc2c1c(C)nn2C
",1.98094,0.738919088161,2.5100719648291783
"C[C@H]1CC(C(=O)NCC[S@@](=O)Cc2ccccc2)C[C@@H](C)O1
",2.2551,0.875417698312,3.591630956242584
"CCOc1ccccc1C(=O)N1C[C@@H](C)c2ccccc21
",3.8492,0.827887212,2.4300828451976813
"C=C(C)COc1cccc2c1N[C@H](c1ccc(O)c(OC)c1)[C@H]1CC=C[C@H]21
",5.1822,0.691314696591,3.557445789990425
"N#C[C@H](OC(=O)COc1ccc(I)cc1)C1CC1
",2.51538,0.599491136425,2.9857523430651187
"C/[NH+]=C(/NCCc1ccc(C)nc1)N1CC[C@@H]([N+]2=CCCC2)C1
",-0.46008,0.466311986069,4.454074990850712
"O=C(c1n[nH]c2ccccc12)N1CC[C@@](O)(C(F)(F)F)C1
",1.7022,0.848552025337,3.0675986807414493
"CCCn1nc(C)c(C[NH+]2CCCC[C@H]2[C@H]2CNC(=O)C2)c1C
",0.98344,0.8622227854539999,4.741809110078822
"CCOc1ccc(NC(=O)N(C[C@@H](O)c2ccccc2)C2CC2)cc1F
",3.9543,0.760690796647,2.564053319076381
"COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1OC
",2.4477,0.642302162537,2.12974466961313
"Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br
",3.7419,0.823053647334,2.2785774437252204
"S=C(NCc1cccnc1)Nc1ccccc1Cl
",3.2216,0.8319171067579999,1.7890420532108493
"O=C([O-])c1cc(OCC2CCCC2)c2ccoc2c1
",2.3653,0.845863118938,2.768715796671371
"COc1ccc(Br)cc1CNC(=O)NCC(C)(C)CCO
",2.6655,0.69839353347,2.317401515169012
"O=C(Nc1cccc(Oc2ncccn2)c1)c1cc(-c2cccc(Cl)c2)on1
",4.8296,0.499935984736,2.258289158171106
"C[C@@H](Sc1nc(C(C)(C)C)n[nH]1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",2.755,0.494997882899,3.1600509232743286
"Cc1nc2sc([C@H](c3ccc(F)c(F)c3)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1
",0.95262,0.607582043103,4.205909432150069
"COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)c(O)c1
",1.7132,0.655120482127,2.079052225386537
"Cc1cccc(Cn2ncnc2CCCn2cncn2)c1
",1.85912,0.696584994798,2.414713843757232
"COc1cccc(N2CCN(C(=O)Cc3csc(NC(=O)[C@H]4CCC(=O)N4)n3)CC2)c1
",1.2601,0.7049172707189999,2.8566902663108653
"C#Cc1cccc(NC(=S)NNC(=O)c2nnn(-c3ccc(F)cc3)c2C)c1
",2.3275200000000003,0.35976990678000004,2.4584410402809684
"Cc1cc(CNC(=S)NCCc2ccccc2)nn1C
",1.93532,0.8299390647529999,2.140645350047306
"CNC(=O)[C@@H](NC(=O)Cn1ccnc1)c1ccccc1
",0.4866,0.848181565162,2.6037557084160583
"CCOc1ccc(C2=NN=C[C@H]2CN2CCC[C@@H]2[C@@H]2C=C(C(C)C)ON2)cc1
",3.3977,0.769672847896,4.447030780518475
"O=[N+]([O-])c1cccc(C[NH2+]C2CCCC2)c1
",1.6008,0.625262319962,3.3245795790272608
"O=C(Cn1c(C(=O)[O-])cc2ccccc21)Nc1ccc(C(=O)[O-])cc1
",0.006999999999999999,0.7247424765180001,2.6854307966162025
"O=C(C[NH+]1CCc2cncnc2C1)N1CCC(c2ccccc2)=N1
",0.0542,0.892830118832,4.066416048257157
"COc1c(C[NH+](C[C@H](C)O)C(C)C)c(C)nn1C
",-0.08878,0.7707091713330001,4.579012449711773
"Cn1cc(C(N)=O)cc1C(=O)Nc1cccc(Oc2ccccn2)c1
",2.5636,0.7461029900149999,2.219166079080217
"CC[C@@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)c1ccc2c(c1)OCCO2
",1.7616,0.8507397951989999,3.9430779129910714
"C[C@@H](CNC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
",3.3484,0.845688447175,2.5085643134683924
"O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1Br
",3.0194,0.644259711112,4.129665525950862
"COc1ccc(C2=C(C)C(=O)N(CC(=O)Nc3ccc(Br)cc3F)S2(=O)=O)cc1
",3.1385,0.696341952484,2.437836683936025
"COc1ccc(-c2cnnc(N3CCCC[C@@H]3CC[NH+]3CCOCC3)n2)cc1
",1.2113,0.8175895860690001,3.9318948602530135
"Cn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O
",2.86458,0.410125057903,2.3355985904423715
"Cc1ccc(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
",2.85272,0.622296850959,3.302880849095689
"CS(=O)(=O)O[C@H]1C[NH+]2CCC1CC2
",-1.3603,0.600143667962,5.826299173616947
"O=C1c2ccccc2[C@H]2c3ccccc3SCCN12
",3.3375,0.7160454965019999,2.697096245213107
"COc1ccc([C@H]([NH2+]Cc2coc3ccccc23)C2CCOCC2)cc1
",3.6727,0.7163250872110001,3.4684862067366664
"O=C1CC[C@@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2ccc(F)cc2)N1
",4.3,0.737439292957,3.1563900455342884
"C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1ccc2c(c1)OCO2
",2.7404,0.845509670916,2.8453494214139816
"C[C@H](NC(=O)C(=O)NCc1ccccc1Cl)[C@@H](c1cccs1)N1CCOCC1
",2.5959,0.70130510475,3.1199206281206564
"[NH3+]Cc1ccc(N2CC3(CCOCC3)C2)cc1C(F)(F)F
",2.0641,0.912189226902,3.6101005375053736
"Cc1ccc2c(c1)nc(CCl)n2Cc1c(C)nn(C)c1C
",3.48216,0.6791132353910001,2.3627735939069687
"CC[C@@H](C)C[NH2+]CCOc1cccc(F)c1
",1.814,0.709900433615,3.621254623190767
"O=C(Cc1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(C(=O)[O-])c1
",-1.3921,0.672716088299,2.6548104639334955
"CCc1noc(CC)c1CNC(=O)/C=C(/C)c1ccc(F)cc1
",3.6582,0.805475041477,2.632697465281528
"Cc1[nH+]ccn1CCCC(=O)N[C@@H](C)c1csc(C(C)C)n1
",2.84812,0.8460127855509999,3.9296279413469737
"CC(C)(NC(=O)c1cccc(OCC(F)F)n1)c1nccs1
",2.8471,0.879585843272,2.9132719069976023
"CN(CCS(C)(=O)=O)C(=O)c1cc2cc(N)ccc2o1
",1.1316,0.864581435273,2.473561949237592
"COc1ccc(N2CCN(c3nccnc3SCc3cccc(F)c3)CC2)cc1
",4.2432,0.543526072174,2.2044973197112725
"C[C@H](C(=O)N(C)c1ccccc1)S(=O)(=O)Cc1ccccc1F
",2.792,0.838980572616,2.6010648219151697
"COC(=O)c1ccsc1NC(=O)C(=O)N(C)Cc1ccc(F)cc1
",2.2709,0.679312503565,2.2581621746193883
"COC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccc(OC)cc1
",4.1628,0.485402427824,3.6641258261805287
"Cc1cccc(NC(=O)NCCNc2ncccc2C(F)(F)F)c1C
",3.95084,0.6896616205859999,2.1863375238020613
"CS(=O)(=O)[N-]c1ccc(C(=O)OCc2csc(-c3ccccc3Cl)n2)cc1
",4.7853,0.510448412821,2.9372178646720304
"ClC[C@H](Nc1ccc2nccnc2n1)c1ccccc1
",3.4168,0.730836195759,2.8404644986445646
"Cc1n[nH]c(C)c1NC(=O)c1ccc(N2CCCC2)c(F)c1
",3.0181400000000003,0.906070228377,2.1389675259212493
"CN(C)c1ccc([C@H]2SCCN2C(=O)Nc2ccccc2)cc1
",4.0321,0.8909410465109999,2.541242144592493
"C[C@@H]1C[C@H](NC(=O)Cc2n[nH]c3ccccc23)C(=O)N1c1ccccc1
",2.4156,0.760039320156,3.1563346113831923
"C[NH+](CC1CC([O-])C1)[C@@H]1CCc2cc(N)ccc21
",-0.0903,0.7548436230750001,4.908743932526832
"CC(C)([C@@H](O)c1ccc(Br)cc1)[N+](=O)[O-]
",2.5378,0.6789059584430001,2.9890586749303765
"O=C(COc1ccc(Cl)cc1Cl)N/N=C/C=C/c1ccc([N+](=O)[O-])o1
",3.6888,0.432929714319,2.5676771702425767
"Cc1ccc(OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c(C)c1
",4.21304,0.8609666132289999,2.1281616109560506
"Cc1cnn(-c2cc(Br)ccn2)c1
",2.33822,0.7637385578970001,2.511915841484917
"CC[C@@H]1CCCCN1C(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1
",4.3389,0.794203080319,2.634926989082997
"O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
",2.6731,0.5295534620660001,2.1781213966916244
"CCOC(=O)[C@H](C)NC(=O)c1ccc(OC)cc1
",1.3766,0.811393846384,2.020943300678935
"C[C@@H]1CN(c2ccc(N)cc2C(=O)[O-])C[C@H]1C
",0.7245,0.7774013444660001,3.616959222154738
"CCN(Cc1ccccn1)C(=O)[C@H]([NH3+])CCC(=O)[O-]
",-1.4293,0.6907404615639999,3.838585150538551
"Cc1noc(C)c1S(=O)(=O)N1CCC(Cn2c(C)nc3ccccc32)CC1
",3.05046,0.6782261170839999,2.392796204753001
"CC[C@@H](C)C[C@H](C)NC(=O)C(=O)Nc1ccc(C)cc1
",2.87442,0.8061284485100001,2.672393942951995
"CC[C@@H](CS)CSc1ccc(C)c(C)c1
",4.35154,0.5647434112699999,2.909740129685753
"Cc1cccnc1C1(O)CCN(C(=O)Cc2ccccc2F)CC1
",2.58182,0.939794278043,2.4134126682434123
"Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc12
",5.3718,0.431664386455,2.374629889083785
"CCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
",3.0014,0.93281459921,2.1686952321867565
"Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[NH+]1CCC[C@@H](OCc2ccccc2)C1
",3.79622,0.611160633299,4.042201772267492
"C[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)N(CCC#N)c1ccccc1
",2.70398,0.5634316992239999,2.8786518895135838
"Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)N[C@H](C)Cc3ccsc3)C2)n1
",3.44282,0.809193907227,3.104626520320989
"CO[C@@H]1CCCC[C@H]1NC(=O)N1CCN(C(=O)c2ccccc2)CC1
",2.1116,0.916210460388,2.733980665788483
"COc1cccc(OC)c1C(=O)CC1OCCO1
",1.6495,0.7519679003090001,2.3965412178471195
"CC(C)[C@@H]1C[NH+](C)CCN1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",1.6087,0.663561196797,4.123645001452818
"C#CCN(CC#C)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21
",1.2856,0.778902489593,3.244224093893192
"C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl
",3.1507,0.904009735878,2.484128761052956
"COc1ccc(S(=O)(=O)Oc2cccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)c2)cc1
",4.4608,0.287498134433,2.3372278455235787
"CC(C)CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",3.5383,0.882985275624,2.2871395515187403
"CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(C(C)C)c3ccccc32)cc1
",3.3009,0.795295046563,2.667890252690711
"O=C1C(=O)N(Cc2ccc(Br)s2)C(=O)N1Cc1ccccc1
",3.0016,0.600038347569,2.1712759626458134
"Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1Cl
",1.77512,0.8717016681399999,4.398621172758603
"COc1ccc(F)c(-c2nc(Cn3cc(CCO)cn3)c(C)o2)c1
",2.5773200000000003,0.749620359935,2.4642199080624163
"COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)cc2)cc1OC
",4.7226,0.555723569599,3.2434048722584228
"Cc1oc2ncnc(N3CCC[C@@H](C(=O)N(C)Cc4ccccc4)C3)c2c1C
",3.71464,0.672945662193,2.886351577120484
"C[C@H](NC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C)[C@@H]1CCCO1
",-0.2762,0.79033771568,4.246734630001608
"CCNC(=O)Nc1cccc(NC(=O)C[C@@H](C)c2cccc(OC)c2)c1
",3.9689,0.678695675494,2.3818625919952416
"CCN(Cc1cccc(C)c1)C(=O)CNC(=O)CC(C)(C)C
",2.8959200000000003,0.871088076312,2.1032427835231324
"Cc1cc(C)cc(N2CC[C@H](C(=O)NCC3(O)CCSCC3)C2=O)c1
",2.03064,0.808250448622,3.2836321092938032
"CCNC(=O)C[NH+](CC)Cc1cccc(Cl)n1
",0.2759,0.735456925014,4.114968998095431
"COc1ccc(F)cc1CN1CC[NH+](CC(=O)NCc2ccccc2)CC1
",0.8512,0.769553762676,2.9965928257433467
"C[C@H](NC(=O)N1CCC[C@H](CCO)C1)c1ccc(Cl)c(Cl)c1
",3.8584,0.8429644354420001,2.8727820427885096
"CCC(C)(C)O[C@@H]1CCC[C@H](O)C1
",2.4951,0.732680661179,3.5497834653349525
"N/C(=N\C(=O)c1ccc(Cl)cc1)NCc1ccco1
",2.1777,0.667597289186,2.233938687114261
"O=C(NCCc1ccccc1)c1ccccc1-n1cnnn1
",1.6348,0.782429107872,1.9052097477193024
"C[NH+](C)CCNC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
",0.2527,0.744148593504,3.654314269297183
"COc1ccccc1[C@H]1CCCN1C(=O)c1ccc(C=O)cc1
",3.485,0.794346581613,2.356773613123961
"CC1(C)CN(C(=O)NCc2cc[nH+]c(N3CCCCC3)c2)CCS1
",2.528,0.910751852342,3.6089003625184457
"CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)OCC1(C)C
",2.3156,0.8690816049519999,3.5101754588633742
"O=C(CCCn1ccnn1)NC1(c2ccccc2)CCC1
",2.2539,0.886765588052,2.462119786888664
"CS(=O)(=O)N1CCC(CNC(=O)[C@@H]2SCCc3ccccc32)CC1
",1.8048,0.886287072657,3.1101926622396947
"O=C1CCCN1CC[C@H]1CCCCN1C(=O)NCCc1ccccc1F
",2.9448,0.839169502544,2.7380673296137896
"Cc1c2c(=O)n(C)[nH]c2cc(=O)n1-c1ccc2c(c1)OCO2
",1.05462,0.73829989605,2.7119772033406018
"O=C(CCn1cncn1)NCc1ccccc1Sc1ccccc1
",3.1358,0.70924441352,2.1811017097321628
"Cc1cc(CC(=O)N2C[C@@H]3CCC[C@H](C2)C3O)no1
",1.1449200000000002,0.8807719188299998,4.160169130359689
"COCCCNC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1
",0.3984,0.725507013384,2.7524779400470383
"CCC(=O)OC[C@@H]1CCC[NH2+]C1
",-0.087,0.623137868587,4.441111600652989
"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCO
",1.7264,0.5302125251600001,2.2524948578172737
"O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)NC(c1ccccc1)c1ccccc1
",3.2794,0.699805577807,2.2977139254036647
"Cc1[nH]c2ccc(F)cc2c1CCNC(=S)NC1CCCCC1
",3.95472,0.716565899552,2.3067600526941145
"CN(CC1CCC1)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",2.1345,0.906914169935,2.8256589278092767
"COc1cccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cccs2)c1
",3.4176,0.250296970414,3.291425018161624
"CC(C)NC(=O)c1ccc(CNC(=O)c2cc3cccnn3n2)cc1
",1.7975,0.7481626053720001,2.422008332601344
"COc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(F)cn2)cc1OC
",2.6235,0.8894624330940001,3.6681527867985966
"CCC(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H]2CN2CCOCC2)C1
",0.9582,0.777838073053,3.0159752770801185
"CCO[C@H]1C[C@@H]([NH3+])[C@@H]1Nc1ccc(C(=O)OC)c(F)c1F
",0.9512,0.805758822043,4.09171615903202
"CO[C@H]1CCC[C@@H](OC(=O)CCNC(=O)c2ccsc2)C1
",2.3688,0.8198505537080001,3.08984228081324
"CCC[C@@H](CCO)CNC(=O)[C@H]1CC=CCC1
",2.2576,0.670956981761,3.3272690883754734
"COc1cc(F)cc(CNC(=O)NC[C@H](C)C[NH+]2CCCCC2)c1
",1.3384,0.7104439583300001,3.8432345174433142
"CCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
",1.3887,0.807052013243,3.925196403292219
"COc1ccc(CCC(=O)Nc2nnc(-c3ccccc3)s2)cc1
",3.785,0.719814553022,1.811377419374633
"O=C(Cn1nnc2ccccc2c1=O)N1CCc2ccccc21
",1.3808,0.724779839165,2.05461279249163
"Fc1ccc(N2CCN(C[C@@H]3COC4(CCCC4)O3)CC2)cc1
",2.6334,0.851874268305,3.2172348288397012
"CC(=O)[C@H](C)S[C@H](C)C(=O)NCCc1ccc(F)cc1
",2.5836,0.8391100878300001,2.8329170198750724
"C=CCN(C(=O)c1cccc(OCC(F)F)n1)c1ccccc1
",3.5583,0.7155552259450001,2.5047606013762
"C#CCN1CCC(C(=O)N(C)[C@@H]2CC[NH+](CC)C[C@H]2C)CC1
",0.1032,0.7665069441750001,4.7204982253810845
"O=C(NC[C@H]1CCOC1)Nc1cc(F)ccc1OC[C@H]1CCCO1
",2.5415,0.834816215687,3.000656958876585
"NC(=O)c1ccc(COC(=O)c2ccc(-c3ccccc3Cl)o2)cc1
",4.0559,0.673989619015,1.944928375938288
"Cc1nc2c(s1)[C@H]([NH2+][C@H](CO)CC(C)(C)C)CCC2
",2.18942,0.892411391064,4.66111180508902
"CCc1ccc(CC)c(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)c1
",4.8439,0.7821760671279999,2.136300300844061
"Cc1ccccc1CCNc1ccc(C(=O)[O-])cc1N
",1.59532,0.815189502931,2.3797671690178106
"Cc1ccc(-n2c(SCC(=O)NCCc3cccs3)nc3ccccc3c2=O)cc1
",4.20662,0.335119341191,2.121807719740844
"C[C@H]([NH2+]CC/N=C(\O)c1ncccc1O)c1ccsc1
",1.4779,0.432504807104,4.170941133517275
"CC[C@@H]1CCCC[NH+]1C[C@H](N)c1ccccc1
",1.5338,0.8192387290180001,4.481184183647875
"CCCc1cc(=O)[nH]c(Nc2ccc(OC)cc2OC)n1
",2.4832,0.853309152729,2.3823369711492486
"COc1cccc(CC(=O)N2CC3(COC(C)(C)OC3)C2)c1
",1.8492,0.860562107747,2.9890382818261667
"CC1CCC(O[C@@H]2CCC[C@@H]2C[NH3+])CC1
",1.9923,0.7669212208570001,3.968442333746705
"CCc1ccc(C(=O)C[NH+]2CCC(C)(C)C2)s1
",1.808,0.816625808178,4.399103858979227
"Cc1cccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(C)cc3s2)c1
",5.15516,0.428966683402,2.4418888325499566
"CCNC(=O)c1ccc(NC(=O)c2cc3ccc(C)cc3nc2C)cc1
",3.85364,0.728947441029,1.9095439257123417
"O=C(CCNC(=O)c1ccc(Br)cc1)NCCN1CCc2ccccc2C1
",2.7435,0.706770649183,1.9896508139090263
"COC(=O)c1sccc1NC(=O)C[NH2+][C@@]1(CO)C[C@H](C)CC(C)(C)C1
",1.6139,0.6702657250680001,4.2753272721233255
"CCOc1ccccc1C(=O)N1CCCC[C@H]2[NH2+]CC[C@H](c3ccccc3)[C@H]21
",3.1995,0.8735154835169999,3.8277121855632954
"C[C@@H](C1CC1)n1nccc1NC(=O)CN1C[C@@H](C)O[C@H](C)C1
",1.9018,0.907969294674,3.48242281554502
"O=C(CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(F)cc1
",2.4639,0.785266077548,1.8246527810279056
"O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1Cc2ccccc2O1
",4.0305,0.7413690057610001,2.63581007632677
"COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC
",4.1742,0.682649031153,1.9611839228480792
"CCc1ccc(C(=O)NC(C2CC2)C2CC2)cc1[N+](=O)[O-]
",3.0756,0.637774722263,2.3086541467479584
"O=C(CCCn1ccnn1)N1CCO[C@H]2CCCC[C@H]21
",1.2283,0.840785130749,3.351044573112796
"Cc1nc(CNC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)sc1C
",3.74484,0.894856448303,3.3275102970075734
"N#CCOc1ccccc1/C=C\c1nc([O-])c([N+](=O)[O-])c(=O)[nH]1
",0.8244799999999999,0.645026172261,3.122931359512295
"CC(C)[C@H]([NH3+])C(=O)NCC1CCOCC1
",-0.2043,0.704042710759,3.5132669589540457
"Fc1ccccc1[C@H]1Oc2ccccc2C2=Nc3nnnn3[C@@H](c3cccnc3)[C@H]21
",3.6809,0.500705875665,3.6656053258301498
"O=C(NCC(F)(F)F)[C@@H]1CCCN(C(=O)c2nccn3ccnc23)C1
",1.26,0.909552997682,3.0884329884146826
"O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)NCc1ccco1
",4.6892,0.388643611474,2.2161048019689598
"O[C@]1(CN[C@H]2CCc3sc(Cl)cc32)CCc2ccccc21
",3.8124,0.873644291364,3.6161376149872635
"CSCc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1
",4.9109,0.617855037903,3.1327867541666627
"CC(C)C[C@@H](CNc1ccc(C(=O)N(C)C)nn1)C(=O)[O-]
",0.0025,0.781515213373,3.4032464166262537
"Cc1c(C[S@@](C)=O)cccc1NC(=O)CCCn1ccnn1
",1.88392,0.850174072218,3.0760899516793163
"O=C(Cc1ccc(NC(=O)C2CC2)cc1)Nc1cc([N+](=O)[O-])ccc1O
",2.8301,0.414899866917,1.9525083356175068
"C[C@@H](O)C[C@@H](C)CNC(=O)[C@@H](C)Sc1ccccn1
",2.0854,0.754902749558,3.2964405883218126
"CNC(=O)CC1CC[NH+](Cc2c(C)cc(Cl)cc2C)CC1
",1.88784,0.880232433186,3.677098262341984
"CC(C)CC(=O)N(Cc1ccc2cc[nH]c2c1)C1CC1
",3.705,0.858478519339,2.331777883303527
"O=C(OCc1nc(Cc2ccc(F)cc2)no1)c1ccc(Cl)o1
",3.4029,0.651081560885,2.3541432694773303
"Cc1cc/c(=N/S(=O)(=O)c2cc(C)c(Br)s2)[nH]c1
",2.74514,0.903253772482,3.5292085186135784
"C[C@@H]1CN(c2ccc(NC(=O)CC(C)(C)C)cc2)CCO1
",3.2864,0.912702712904,2.5158700335265944
"CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O
",3.671,0.722984005806,2.80161899429703
"OCC[C@H]([NH2+]C1Cc2ccccc2C1)C1CC1
",0.8782,0.788613056864,3.934081112728517
"CN(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](C(=O)N2CCCCCC2)Sc2ccccc21
",3.5551,0.636926788501,2.8264900641514163
"CCc1ccc(C(=O)N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
",3.257,0.672805967048,1.93614488049756
"COc1cc(-c2nc(Cc3ccc(F)cc3)no2)ccc1OCC(N)=O
",2.3392,0.697286812462,2.115066703600874
"CC(C)CN(CC[NH+](C)C)C(=O)c1sccc1Br
",1.7533,0.848713903706,3.5926586952226853
"COc1ccc(C)cc1CCNC(=O)Nc1nnc(C(F)(F)F)s1
",3.23812,0.8446976399539999,2.3182460907033065
"CCn1c(C2CCCC2)n[nH]c1=S
",2.61819,0.737094279722,2.443949937119013
"CN(Cc1cccc(Cl)c1Cl)C(=O)CCc1c[nH]c2ccccc12
",5.0659,0.649598619577,2.095342080008118
"C[C@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Br)cc1
",5.0786,0.491734152632,2.5909912462600566
"COCc1ccc(CNC(=O)NNC(=O)c2ccc3ccccc3n2)cc1
",2.5254,0.605820287726,2.0630815831397964
"O=C([O-])C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
",1.3607,0.844399492305,2.328516299477261
"CCc1cccc[n+]1[C@@H](C)C(=O)N[C@@H](C)c1cc(OC)ccc1OC
",2.9921,0.7784776094329999,3.355349562109554
"Cc1cccc(C[NH2+]C[C@@H]2C[C@H]3CC[C@@H]2C3)n1
",1.88962,0.847498686972,4.994743384060343
"CC[C@@]1(CC(=O)c2ccc(OC)cc2)CCCCO1
",3.6173,0.74081294878,2.8256879118797738
"CC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1ccccc1O
",3.7065,0.7218353059289999,2.780707605141666
"Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)c1
",3.47064,0.801798805428,1.9932754075403127
"CCN(C)c1ccc(C(=O)N2CCN(Cc3noc(-c4cccs4)n3)CC2)cc1
",3.2122,0.611145248645,2.393012723719026
"CC(C)(C)c1n[nH]cc1C[NH2+]Cc1ccc(CN2CCCC2=O)cc1
",2.0932,0.848359126891,3.4680052990152124
"Fc1ccccc1NC(=S)N(Cc1ccco1)C1CCCCC1
",4.9504,0.7679410814059999,2.189604526131124
"O=C(NC1CCCCC1)c1cccc2c1N[C@@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21
",5.4838,0.380338876505,3.4730667685180374
"O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1nc(-c2ccc(Br)cc2)cs1
",5.1382,0.40670125308,2.165095876108806
"Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)n1
",3.1288400000000003,0.556243529787,2.2063350217491795
"CCO[C@H]1C[C@@H](NS(=O)(=O)CC2CCC2)C12CCCC2
",2.4437,0.819347551593,4.0494345596589
"CC(=O)N1CCc2cc(NCc3cnn(Cc4ccccc4)c3)ccc21
",3.4525,0.753350750053,2.1715888012045514
"COc1ccc(-c2csc(NC(=O)CCc3ccccc3)n2)cc1
",4.39,0.694227550905,1.7163393973966112
"C[NH2+][C@@H](Cc1c(C)cc(C)cc1C)c1c(F)cccc1F
",3.36706,0.871969719695,3.429347501068128
"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
",3.161,0.402413602365,2.21681375011276
"CNC(=O)Cc1noc(-c2cc3c(s2)CCCC3)n1
",1.9654,0.936052704082,2.61833649597207
"CNS(=O)(=O)c1ccc(C(=O)NCc2nccc3ccccc23)cc1
",2.0729,0.736510379975,2.0196156998819514
"COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)N(C)C)c1C
",1.89342,0.867108225087,2.180229634418182
"O=C(c1c(F)cccc1F)N(c1cccc(Cl)c1)[C@H]1C=CS(=O)(=O)C1
",3.5757,0.793791516614,3.0773308957247627
"CCn1cnnc1-c1ccccc1NC(=O)c1cc2c(F)cccc2[nH]1
",3.8377,0.569295847981,2.422628874079045
"Cc1nnc(NC(=O)CSc2nc([O-])c(C#N)c(-c3ccccc3)n2)s1
",1.9796,0.525909558157,2.7962731485073213
"NC(=O)CSCC(F)(F)F
",0.7672,0.6958630822600002,2.746388751290897
"COc1cccc(NC(=O)CC[NH+]2CCC[C@H](CCO)C2)c1
",0.7011,0.706934223946,3.960047292293103
"O=C(NCc1ccccc1F)c1ccc2c(c1)COCO2
",2.6222,0.940752926495,2.0064133556150185
"CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2c(=O)n1C(C)C
",5.955,0.362057202471,2.3003120293942523
"CN1CCC[NH+]([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",0.2162,0.766675285432,4.443655155073208
"C[C@H]1CCC[C@@H](C[NH+]2CCN(c3cc(N4CCOCC4)ncn3)CC2)C1
",0.8444,0.875972864411,4.2259522257688085
"N#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
",0.38816,0.7676963662899999,2.1622243118749545
"CC[C@@H](C)NC(=O)N(C)Cc1nc2cc(C(=O)N3CCCC3)ccc2n1C
",2.7492,0.873805352695,2.7676247250650725
"N#CC1=C(N)C(c2ccccc2)(c2ccccc2)CC1
",3.50288,0.877715273232,2.5937714983092093
"O=C([O-])Cc1c(F)cc(Cl)cc1F
",0.9106,0.7310065866009999,2.886575044126472
"Cc1ccc(C(=O)[C@@H](OC(=O)C2=c3ccccc3=[NH+]C(=O)C2)c2ccccc2)cc1
",0.94362,0.520481853295,3.489394098290824
"Nc1cc(C(=O)[O-])cc(-c2cccc(C(=O)[O-])c2)c1
",-0.3372,0.78219307526,2.968302197962388
"CCO[C@H](C)[C@@H](O)Cc1nc2ccccc2s1
",2.6247,0.885134952196,3.0673710114523964
"O=C(CCc1cccc([N+](=O)[O-])c1)N1CCOCC1
",1.3862,0.614591413332,1.9176720204475952
"Cc1ccc(N2C[C@@H](C(=O)NC(C3CC3)C3CC3)CCC2=O)cc1C
",3.35124,0.8768077169990001,2.8190298923802817
"CCOC(=O)c1c(C)oc2c1/C(=C/NN1CCOCC1)C(=O)c1ccccc1-2
",2.80572,0.639078237545,2.7777458138934312
"CCC[C@@]1(C)NC(=O)N(CC(=O)N2CCCC[C@@H]2C)C1=O
",1.4980000000000002,0.806769000846,3.116718394173564
"COc1ccc(CNC(=O)CSc2nnc(N3C(=O)c4ccccc4C3=O)s2)cc1
",2.7558,0.340534595382,2.2100999719152927
"Cc1nc2ccc(NC(=O)c3csc(Br)c3)cc2o1
",4.21252,0.731689026511,2.3259566358322097
"Cc1cnccc1-n1nc(-c2ccccc2)nc1[C@@H]1CC[NH2+]C1
",1.68842,0.807281234073,3.702283115386405
"C[C@H]1C[C@@H]1c1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)o1
",1.3541,0.622048400925,3.751413940732269
"COc1ccc(Cl)cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1
",4.6073,0.5412806780039999,1.9809138602471956
"O=C1CCCN1c1cccc(C(=O)N2CCC[C@@H]2Cn2cccn2)c1
",2.3147,0.8607547737119999,2.7687264883394156
"C[C@H](CCC(=O)[O-])NC(=O)N(C)CCc1cccs1
",0.8506,0.818724252181,3.288820949355117
"CSc1ncc(C(=O)Nc2cccc(C(C)=O)c2)n1-c1ccc(F)cc1
",4.1882,0.519787319144,2.1460286464710356
"CCC[C@@H]1C(=O)NC(=O)C[C@H]1c1cccc(OCC)c1
",2.6317,0.837672895606,3.0880545656626186
"CCCc1ncc(C(=O)N(C)[C@@H](C)CSCC)s1
",3.3092,0.757220353012,3.4190516209301123
"Cc1cc(-c2cccs2)c2c(N)c(C(=O)c3ccc4c(c3)OCCO4)sc2n1
",4.9176199999999985,0.466380327492,2.5709665190216366
"COc1ccc([C@@H](O)[C@H](C)C#N)c(Cl)c1OC
",2.55028,0.896409486133,3.3171421652985504
"Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)CC(=O)Nc1cccc(C)c1C
",5.17526,0.421841164503,2.2309661885768635
"O=C(CCn1ccccc1=O)Nc1cc(Cl)ccc1Cl
",3.1839,0.928874844092,1.9000548063804492
"CCc1ccc(NC(=O)COC(=O)c2ccc(OC)cc2)cc1
",3.0531,0.8229396279600001,1.5363882936838935
"Cc1cc(C)c(C(=O)Nc2ccc3oc(=O)[nH]c3c2)c(C)c1
",3.29866,0.748366287239,2.2042012890909177
"O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1
",2.9538,0.785792786531,2.581538884812792
"CC[C@@H]1COCCN1C(=O)CNC(=O)c1cccc(F)c1
",1.1929,0.918485863024,2.557447864754396
"CCn1cc(C[NH+]2CCC[C@H](N(C)CC[NH+](C)C)C2)c(C)n1
",-1.16498,0.700936650493,5.391129583772115
"CC(C)[S@](=O)c1ccc(C(=O)N2CSC[C@H]2C(=O)N(C)C)cc1
",1.8059,0.833161100182,3.4645781355881557
"Cc1ccc([C@@H](C)O)c(OC[C@@H]2COc3ccccc32)c1
",3.60332,0.90843000499,2.989856896197857
"Cc1ccc(OCC(=O)N(C)C)c(C[NH2+]C(C)C)n1
",0.32882,0.825366595109,3.2518100294973666
"C#CCOCCC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1
",2.31658,0.5976035653180001,3.423626853294848
"C=CCC[C@H](CC)[NH2+]CC(=O)N1CCc2sccc2C1
",1.941,0.770895710534,4.0741613764322535
"C[C@H](SCc1cccc(C(=O)N2CCCCC2)c1)c1nc(C2CC2)no1
",4.5675,0.711631953977,2.8873380988445567
"CCCNC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1Cl
",4.19422,0.732889331387,2.3150537142291743
"O=C(Cn1nnnc1CN1CCc2ccccc2C1)NCc1cccs1
",1.6093,0.7216125587379999,2.362685433519605
"CC(C)c1ccc(N2C(=O)N=C(O)/C(=C/NNC(=O)c3ccccc3O)C2=O)cc1
",2.7572,0.44194742618,2.641616016056078
"CCN(CC)C(=O)C1CCN(C(=O)NCCCc2c(C)noc2C)CC1
",2.51404,0.753162971621,2.393437181771352
"CCCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2)CC1
",2.467,0.873348129409,1.861930553216533
"Cc1cc(C)cc(N/C=C2/SC(=S)N(C(C)C)C2=O)c1
",3.82544,0.6583256897850001,2.532679897955541
"O=C1/C(=C/c2ccc(-n3cncn3)cc2)CCc2c(O)cccc21
",3.1854,0.7263753019499999,2.487204232561448
"Cc1cc(C)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1C
",5.04496,0.427432413837,2.224687500299561
"O=C(CSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1
",3.8156,0.431217118157,2.1536594283714887
"CN(C)C(=O)CN(C)C(=O)c1cc(Br)ccc1Cl
",2.2627,0.852976949874,2.048129992276694
"O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4nccs4)CC3)cc2[nH]c1=O
",0.1838,0.62854646468,2.471397472831645
"CC(=O)C1=C(C)C(C(=O)Nc2ccc(F)cc2)=N[C@@H]1C
",2.5128,0.919050080892,3.0047342509261803
"COc1ccc(C(=O)N2CCC(c3cc(=O)cc(C)[nH]3)CC2)cn1
",2.10672,0.940384221093,2.5986395913203357
"COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)c1cccc2c1O[C@@H](C)C(=O)N2
",4.6882,0.548769695153,3.170698952915034
"COCC[C@@](O)(CNC(=O)NC(C)C)c1cccs1
",1.6798,0.719786031591,3.2172443221361835
"Cc1cc(CC(=O)N2C[C@@H](C(=O)[O-])[C@H](c3ccccc3C)C2)on1
",0.82604,0.843118411723,3.5195010395720088
"O=C(Nc1nc(CN2CCOCC2)cs1)c1cncc(Br)c1
",2.3851,0.878851290513,2.2676909052636813
"Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C(=O)/C=C/c3cccs3)CC2)c1=S
",4.14809,0.408163523387,2.6094488091245958
"C=CCN(CC=C)C(=O)C[NH+]1CCC[C@@H](c2nc3ccccc3o2)C1
",1.7907,0.7876434748569999,4.361017204250023
"O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1
",3.1358,0.468635573974,3.007195326389792
"CN(C(=O)CCc1c[nH]c2ccccc12)C1CCCCC1
",3.8916,0.8783998512260001,2.0582864955897997
"CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]
",0.3643,0.597302820087,3.255729041590069
"CNC(=S)NC[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1
",-0.7196,0.669391807067,5.042647829363052
"COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(C)cc2)cc1
",2.79542,0.867744742318,2.244982929192293
"O=C(NNc1ccccc1C(F)(F)F)c1cc2ccccc2[nH]1
",3.9436,0.618688514943,2.152827583624722
"Cc1csc(NC(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)n1
",3.44672,0.5872195339630001,2.314955473656747
"O=C(Nc1nc2c3c(ccc2s1)CCCC3)[C@H]1C[C@H]2CC[C@@H]1O2
",3.6811,0.889768622688,4.339837109130274
"C[C@H](NS(=O)(=O)c1cccc2ccccc12)c1nc(C(C)(C)C)no1
",3.5598,0.751179081058,2.7871516315107168
"CCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ccc1c23
",4.16772,0.574414877142,2.297557534730709
"C[C@H](C[NH3+])[C@@]1(O)CCCC1(C)C
",0.8056,0.6461697921549999,4.7700399736499515
"CC[NH2+][C@H](COC(C)C)[C@H]1CN(C)CCO1
",-0.3061,0.7055734935150001,4.610170212652478
"CCOC(=O)c1cccc(N2C=C(C#N)S(=O)(=O)c3cc(F)ccc32)c1
",3.2927800000000005,0.755306297471,2.7387006433098136
"CCCNc1ncc(COc2cccc(C)c2C)s1
",4.16084,0.826532226186,2.2070386871142595
"Cc1c(C(=O)NC2CCCC2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
",4.15742,0.856006376401,2.635940686726091
"O=C(Nc1cnc(-c2ccccc2)nc1)C1CCN(S(=O)(=O)c2cccnc2)CC1
",2.5780000000000003,0.6746235271359999,2.2016188603243965
"CNC(=O)c1ccc(Cl)c(NC(=O)CCCc2ccc(C)cc2)c1
",3.96942,0.8038279439020001,1.7501770060566084
"Cc1cccn2nc(N[C@H](C)c3cccc(F)c3)nc12
",3.34992,0.7784888259489999,2.7776051011286107
"CC(C)(C)c1nnc(C[NH+]2CCCC[C@@H]2CCc2ccccc2)o1
",2.9373,0.909290750476,4.196697016210553
"CCOC(=O)N1CCN([C@H]2CCCN(C(=O)c3ccc4c(c3)CCCN4C)C2)CC1
",2.4477,0.760245732817,2.796675851421412
"CN(CC[C@H]1CCCCO1)C(=O)c1cccc(CCC(C)(C)O)c1
",3.4213,0.8146087241779999,2.78890740188986
"CNC(=O)[C@H]1CCCC[C@@H]1Nc1ccc(I)c(C)[nH+]1
",2.13042,0.799940761832,4.347911754848985
"Cc1ccc([C@H](C)[NH2+][C@@H](c2nc(C3CC3)no2)C(C)C)cc1F
",3.41622,0.8696669674779999,4.051059312475783
"COc1ccc([C@H](C)C(=O)NCc2ccc(C(N)=O)o2)cc1
",1.807,0.8563654944140001,2.5397147004894705
"COc1cc(C[NH+](C)C2CCC2)ccc1OCc1c(C)noc1C
",2.44624,0.846263185121,3.57291589787149
"COc1cc(/C=N/[NH+]=C(/N)[S-])ccc1OCc1cccc(C)c1
",0.85872,0.362426122865,3.0272931457548986
"C[C@H](Cl)C(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1
",4.0777,0.8275047928820001,2.6814088191776038
"O[C@H](Cc1nc2ccccc2o1)c1ccc(Br)o1
",3.4594,0.7875019595620001,2.8991989702840537
"COC[C@@H](N[C@H](C)c1nc2ccccc2n1C)c1ccccc1
",3.6116,0.7365757768060001,2.9030845872010573
"CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(Cl)cc43)CC2)CC1
",3.4964,0.681336743347,3.0475500287269908
"O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1ccc3ccccc31)C2
",2.7995,0.688937523658,3.858886495677032
"CC(C)c1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N3)cc1
",3.9486,0.7758016951000001,1.997437524453124
"O=C(NC[C@H]1CCCC[NH+]1Cc1cc[nH]c1)Nc1ccccc1
",1.7738,0.672828702879,4.16076603516486
"Cc1noc(C)c1S(=O)(=O)N[C@H]1c2cccc(F)c2CC[C@@H]1C
",3.03244,0.923214095645,3.4278483234647936
"COc1ccc([C@@H]2CN(C(=O)c3cc(=O)[nH]c([O-])n3)C[C@H]2NC(C)=O)cc1
",-0.4036,0.780586449296,3.605639083757554
"O=C(C[C@@H]1C=CCC1)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.151,0.739187439922,2.8882395668914285
"C[C@@H](NC(=O)N(C)C1CCOCC1)c1ccc(Cl)cc1Cl
",3.8748,0.883855143622,2.737926532200333
"CS(=O)(=O)Cc1ccc(C(=O)NNC(=O)c2ccccc2Cl)cc1
",1.9594,0.813348618688,1.8648999368571515
"Fc1ccccc1CSc1nc(-c2ccccc2Br)n[nH]1
",4.6656,0.654281227783,2.308915499372901
"CC(C)SCc1cccc(NC(=O)N[C@@H]2CCOC2)c1
",3.2386,0.8623795574429999,2.721144372383669
"CCC[C@H]1CC[C@H]([NH3+])[C@H](C[NH+](CC)CC(C)(C)O)C1
",0.489,0.633233738498,5.469221890704706
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2cccc(OC3CCCC3)c2)C1
",1.8034,0.875695209526,3.6978559158723865
"Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c21
",4.2567,0.6837585009430001,3.1014857828362423
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(N(C)C)c1
",3.1665,0.6998807651989999,2.699398524555832
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)c1csc2ccccc12
",3.3377,0.7680121541730001,2.728582997324692
"C=CC[NH+](CC(=O)N1CCNC(=O)C1)[C@H]1CCc2ccccc21
",-0.2968,0.7592693663410001,4.303759412375884
"CC(=O)N(C)C1CCN(C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)CC1
",0.1979,0.776736933909,3.956687459277808
"CCC(CC)N(CC(F)(F)F)C(=O)[C@](C)(N)C(F)(F)F
",2.8456,0.788223812421,3.557029541350042
"Cc1nn(C(C)C)c(C)c1NC(=O)NCC[S@@](=O)C(C)(C)C
",2.74954,0.8677204094580001,3.281808614340933
"C[C@@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccc(F)cc3)NC2)[C@@H]1C
",2.1049,0.858203202584,3.993747927465909
"CC(C)c1n[nH]c2c1[C@H](c1ccc(F)c(Br)c1)C(C#N)=C(N)O2
",3.65288,0.8142202045620001,3.5637571296074797
"N#C/C(=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccccc1
",4.53908,0.637999497879,1.9846402306016628
"CC[C@]1(C2CC2)C[NH+]=C(N)N1c1ccc(OC)cc1
",0.4693,0.844287015141,3.8390933787399573
"O=c1/c(=C\c2ccc(F)cc2)sc2nc(-c3ccc(Br)cc3)nn12
",3.2673,0.5087446236300001,2.213974610010085
"CCN(C(=O)[C@H](C)Nc1ccc(CO)cc1)c1ccccc1
",3.0324,0.852096880071,2.4179219616048755
"C/C=C/C=C/C(=O)N1CCN(c2cccc(C)c2C)CC1
",3.08434,0.621166612382,2.3122191093500315
"CN(C)/C=N\c1c(C#N)nnn1Cc1ccccc1
",1.41948,0.6171536649539999,2.813205353780928
"C[NH+]1CCC[C@@H]1CNC(=O)Cc1cccc(OCc2cccnc2)c1
",0.9964,0.80172581449,3.766697736389116
"Cc1cc2nc(-c3cccc(NC(=O)C(C)C)c3)oc2cc1C
",4.70614,0.7285215288570001,2.0342883306661417
"CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
",3.618,0.803231353939,2.019386412540584
"CC[NH2+]Cc1cncc(N(C)[C@@H]2CCS(=O)(=O)C2)n1
",-0.8168,0.800333374566,4.212370011541118
"C/C(=C\c1sc(Cl)nc1Cl)C[NH2+]C1CC1
",2.579,0.887336383529,4.470865951824553
"C[C@@H]1OCC[C@@H]1C(=O)N(C)C1CCC2(CC1)OCCO2
",1.5555,0.778458325899,4.220432911307252
"CCOc1ccccc1N/C(=C\C(=O)OC)C(=O)NC
",1.3001,0.612525963256,2.268032438748081
"O=C1CCc2cc(OCC[NH2+]Cc3ccc(Cl)o3)ccc2N1
",1.9601,0.8036178418109999,3.3729731168021413
"CC[C@@H](NC(=O)[C@@H]1CSC(=O)N1)c1nccs1
",1.5354,0.879196409726,3.5760325499139345
"Cc1ccc2nc([C@@H]3COC[C@H]3[NH3+])sc2c1
",1.32902,0.819365006547,3.8544080052946192
"Cc1ccc(OCC(=O)N(C)CCS(C)(=O)=O)cc1C
",1.18524,0.800980891654,2.1103430813130637
"O=C(CNC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2)NC1CC1
",1.5911,0.630834741573,2.1451315684657395
"C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12
",3.5766,0.6022276853090001,4.070425286825582
"O=C(CCCc1c[nH]c2ccccc12)N1CC[NH+](C2CCCC2)CC1
",2.1603,0.8632457040270001,3.35004853347394
"CCS(=O)(=O)C[C@H](C)NC(=O)C(=O)Nc1cccc(C)c1Cl
",1.52632,0.798074571674,2.8704569320848954
"Cc1cc(C)c(-c2ncc[nH]2)cc1Cn1cncn1
",2.33334,0.779934733091,2.6398307617063352
"CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21
",5.0601,0.497255733172,4.394878897282418
"C[C@@H](O)COS(C)(=O)=O
",-0.6566,0.5717792529810001,3.109933176047013
"C[C@@H](NC(=O)[C@@H]1C[N+](C2CCCCC2)=C[C@H](C(=O)NC(C)(C)C)C1=O)c1nc2ccccc2[nH]1
",2.8859,0.461500961415,4.285027234261735
"Cc1ccc(CNC(=O)C(=O)Nc2cccc(C(C)C)c2)c(N(C)C)c1
",3.4393199999999995,0.792728257553,2.148783985671677
"CC[C@@H](NS(=O)(=O)c1cc(Cl)sc1Cl)c1noc(C)n1
",3.17592,0.8766476726100001,3.3632393791313087
"COCc1ccccc1C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
",4.1544,0.610123501272,1.8836452736991658
"CCC/C(=N\CCC1=c2cc(C)ccc2=[NH+][C@@H]1C)C1=C([O-])CCCC1=O
",0.24662,0.7639399926279999,4.631477555114317
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1
",1.0926,0.839234456495,3.7659863036908856
"CCc1ccc(C(=O)Nc2ccccc2OC)cc1S(=O)(=O)N1CCOCC1
",2.5308,0.7984671110160001,2.0292313031826232
"COc1ccc2[nH]c(C(=O)NC[C@H]3CCCO3)cc2c1
",2.0853,0.90073698246,2.535833455170213
"CCOCC[NH+]1CCC[C@@H]1c1c(C)nn(C)c1Cl
",1.13822,0.825842936338,4.7938900863729845
"Cc1cc(C)nc(C(=O)Nc2cccc(Cl)c2C)c1
",3.91256,0.872033170956,1.90875989027008
"COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)c1
",2.3317,0.592080971457,3.1046304686747987
"COCC[NH2+][C@H](C)[C@H](C)Cc1cc(C)nn1C
",0.50542,0.719798849616,4.379737817472464
"O=C1c2ccccc2N[C@@H](c2ccccc2[N+](=O)[O-])N1CC(F)(F)F
",3.7236,0.656233308214,2.893391765289982
"CCn1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nnc1-c1cccc(Cl)c1
",4.0089,0.480448561966,2.883390007019596
"C[C@H](O)[C@@H](C)S[C@H](C(N)=O)c1ccccc1
",1.7155,0.828393876267,3.3699449570797144
"COC(=O)C[C@H](C)NC(=O)Nc1c(F)cc(Br)cc1F
",2.8004,0.8149952922589999,2.7167991275589816
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)[C@H]1C[C@@H]1c1cccc(F)c1
",3.1662,0.839299930297,3.8018665891129575
"COC(=O)c1ccccc1NC(=O)N(Cc1cc(=O)[nH]c2ccccc12)CC(C)C
",4.0048,0.5828787717530001,2.2672267799909385
"COc1ccc(/C=N/NC2=CN=NC(=O)[C@@H]2Cl)cc1
",2.0599,0.522589490016,3.4963545785464394
"c1ccc(-c2cc(NCc3ccncc3)nc(-c3ccccn3)n2)cc1
",4.2127,0.566420937505,2.1215454657950232
"Cc1cccc(NC(=O)C[NH+](C)CC[C@@H]2CCCC[NH+]2C)c1C
",0.21394,0.706269881592,5.020895914812551
"CCOC(=O)c1csc([N-]S(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)n1
",4.0411199999999985,0.6897181707690001,3.278506115625552
"Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C
",3.97044,0.707032469108,2.4205889211808813
"CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)CC1
",1.6558,0.778476128708,2.6403551104357064
"C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2NC1=O
",3.4834,0.604357936474,2.7203125056229864
"Cc1c(Cl)cccc1NC(=O)CCNC(=O)N(C)Cc1ccco1
",3.41162,0.821822309876,2.101174939466482
"Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
",4.28442,0.726559796947,2.1666396977151035
"Brc1cccc(C[NH+]2CCC(CN3CCOCC3)CC2)c1
",1.5762,0.8922967021870001,3.4493006923924683
"Cc1c(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c(=O)n(CC(C)C)c(=O)n1-c1ccccc1
",3.95782,0.562066267625,2.3847338430091085
"O=C(NCC(F)(F)F)[C@@H]1CCCN1C(=O)NC[C@H]1COc2ccccc2C1
",2.0902,0.8374288455769999,3.1897883874012787
"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(F)c(C#N)c1
",2.00378,0.876178144202,4.269973244931228
"C[C@H](CNC(=O)c1cc2c(cc1O)OCO2)Cn1cc[nH+]c1
",0.8026,0.869174014488,3.8824242303039194
"CC(C)NC(=O)CN1CCN(C(=O)Nc2ccc(F)c(F)c2F)CC1
",1.778,0.8126050218240001,2.14193947147076
"CN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)c1cccnc1)c1ccccc1O2
",2.7163,0.8840397852770001,3.65556674639289
"Cc1ccc(OCc2nnc(SCc3cc(-c4ccccc4)no3)o2)cc1
",4.9043199999999985,0.404415203737,2.2548530772226356
"CC[NH+]1CCN(C(=O)c2ccc(OCc3nnc(C(=O)Nc4ccc(F)c(F)c4)s3)cc2)CC1
",2.0082,0.534025697063,3.1927198711700426
"CC(=O)Nc1ccccc1OCC[C@@H]1CO1
",1.8127,0.776720855505,2.3546207770369225
"COc1ccc([C@@H](O)[C@H](C)N[C@H](C)c2cnc(C)s2)cc1
",3.23282,0.846579199641,3.3444606376024515
"CO[C@@H](C)C(=O)NNc1ccccc1C(F)(F)F
",2.1834,0.8201748389229999,2.6486809969112723
"COC(=O)c1ccc(C(=O)N2CCC[C@@H]2c2cccs2)cc1
",3.512,0.7957525224709999,2.3671319226116108
"Cc1nc(SCC(=O)N[C@H]2SC3=C(CCCC3)[C@@H]2C(N)=O)[nH]c(=O)c1CCO
",0.8239200000000001,0.381468350604,3.9977292819668095
"CCOc1ccc([C@@H](C[N+](=O)[O-])c2c([O-])[nH]c(=O)[nH]c2=O)cc1
",-0.0559,0.580919720623,3.4073263603767074
"COc1ccccc1C[NH+]1CCS[C@H]2CCCC[C@@H]21
",2.1381,0.913391531064,4.48054959085774
"C=C(C)C[C@@H]1C[C@@H](CC)CC[NH2+]1
",1.7046,0.622669795455,5.087407354656042
"CCOC[C@@H]1CCC[NH+](Cc2cc(Cl)ccc2O)C1
",1.877,0.8711394601700001,4.336104014161998
"Cc1ccc([C@H](C)NC(=S)Nc2ccc(C)c(C)c2)cc1
",4.65946,0.7702303327779999,2.2090774605822965
"Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)N[C@H](C)C1CCCCC1
",2.68834,0.798736234966,2.95838835836328
"COc1cccc(/C(C)=C/C(=O)NC[C@H](O)C2CCOCC2)c1
",2.0022,0.791153942211,2.886067695964199
"Cc1ccc(NC(=O)N(C)CCc2noc(-c3ccccc3)n2)c(C)c1
",4.05984,0.7255091400910001,2.1364028782370497
"O=C(N[C@H]1CC(=O)N(C2CC2)C1)N1CCN(C(=O)C2CCCCC2)CC1
",1.1838,0.829601690945,2.7666390052894645
"Cc1[nH+]cn(C[C@@H](C)[NH2+][C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)c1C
",1.46894,0.86406397124,4.856607756089487
"O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCN(c2cc[nH+]cc2)CC1
",2.6114,0.795776639889,3.0100532440420786
"CC(C)[C@H](C)CC(=O)Nc1ccccc1CN1C[C@@H](C)O[C@H](C)C1
",3.9165,0.829799155157,3.1480158689056594
"CCN(CC)C(=O)[C@H]1CCCN1C(=O)N[C@H](C)c1cc(C)oc1C
",2.9998400000000003,0.8900590281730001,3.1777367898148765
"Cc1nc(NC[C@H]2COCCO2)cc(C2CC[NH2+]CC2)n1
",0.053120000000000014,0.843470917834,4.178900537505373
"Cc1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3C)CC2)nc1
",3.58104,0.8646829915559999,1.9714296973638683
"Cc1cc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc(N2CCCCC2)n1
",3.78282,0.8026604727140001,2.209030306136608
"Cc1cnc(SC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1Cl
",4.17762,0.443154147511,3.0628867999371487
"Clc1ccc(-c2cc3c(Cl)nccn3n2)cc1
",3.7031,0.6516734879689999,2.260378669752644
"Cc1nc(-c2cccc(N3C[C@H](C(=O)[O-])CC3=O)c2)no1
",0.14782,0.8164848011020001,3.0887670303345787
"Cc1ccc(NC(=O)Cc2ccc3c(c2)CCO3)nc1
",2.50612,0.929014657869,2.0642993497680955
"COc1ccccc1OCC(=O)N1CCC[C@H](CCC(=O)N2CC[NH+](C)CC2)C1
",0.4497,0.731873537684,3.4758877329410485
"C[C@H](O)CCC(=O)N1CCC2(CC1)NC(=O)NC2=O
",-0.652,0.618169183794,3.5330394048898626
"C=CCNC(=O)C[NH2+]C1CC1
",-0.9856,0.516895238596,4.201563413220307
"CCC(CC)c1nnc(NC(=O)c2cc(F)ccc2Br)s1
",4.5956,0.798091149553,2.3489680236151944
"C[C@H](c1ccccn1)[C@H](O)c1coc2ccccc12
",3.6649,0.7535618350159999,3.1006123591503436
"CCNc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccs1
",2.6825,0.8333570480399999,2.1629068059408656
"COCc1ccccc1C(=O)NCc1cccc(NC(=O)C2CCCC2)c1
",3.8917,0.755548371191,1.9087200446782564
"O=C(c1ccc(Br)cc1F)N1CCN(CCc2ccccc2)CC1
",3.5887,0.775853606249,1.8138729377692824
"COc1ccccc1-c1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
",2.7375,0.6257766381059999,2.5418684988983014
"O[C@@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccccn2)cs1
",4.2095,0.63371425867,3.1854003916287588
"COC(=O)[C@H](NC(=O)c1ccccc1OC)c1ccc(F)cc1F
",2.6175,0.850749455508,2.4492134972869994
"COCCOC(=O)COc1nn(C)c2nc(C)cc(C)c12
",1.15354,0.594753319223,2.4432292968247413
"COC(=O)c1ccc(F)c(NC(=O)CCCn2cnc3c(C)cccc3c2=O)c1
",3.04952,0.638509194657,2.1594734685297734
"CCNC(=O)N1CCN(CCC(=O)OC)C[C@H]1C
",0.2851,0.7524333869230001,2.6642779945564854
"Cc1cc(Cl)ccc1NC(=O)C(=O)NC[C@H](c1ccccc1)[NH+](C)C
",1.58892,0.7153069096179999,3.2442854107749315
"CN1C(=O)[C@@H](/C=N/C2CCCCC2)C(=O)NC1=S
",0.8792,0.4658511900590001,3.475512958449734
"COc1ccc(NC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1OC
",3.97602,0.677830771381,2.0963572292135333
"CC1(C)CCC(O)(CNC(=O)N2CCCCCC2)CC1
",2.9033,0.811157982657,2.4424160701167117
"COc1ccc2nc(NC(=O)CSc3nccn3C)sc2c1
",2.7692,0.722566317874,2.1557607198241198
"NC(=O)C1CCN(C(=O)C[C@H]2CCS(=O)(=O)C2)CC1
",-0.4649,0.7885449975300001,2.7768274582308567
"C[C@H]1CN(c2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)ncn2)C[C@@H](C)O1
",2.7292,0.337532348921,3.1502821544108226
"CS(=O)(=O)[C@@H](C#N)[C@@H]1CCC[NH2+]1
",-1.35102,0.61652623547,5.569402721788908
"COC(C)(C)C[C@H](C)NC(=O)NCC(C)(C)c1ccncc1
",2.862,0.8078430903899999,3.0906253850813434
"Cc1c(C)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2[nH]c1=O
",3.26892,0.747708690622,2.0755926202931185
"Cc1cnc2[nH]c(C(C)C)c(CN3CCN(C(=O)c4cccc(F)c4)CC3)c2c1
",4.0918199999999985,0.698030366286,2.5561491616713194
"C[C@H]1CCC[C@@H](NC(=O)Nc2cccc3c2OCCO3)C1
",3.158,0.867036163173,2.9637431635370732
"CN(C)c1ccc(NC(=O)N2CCc3cc(F)ccc3C2)c[nH+]1
",2.296,0.925858944188,3.1883792996010527
"COc1cccc(CC(=O)N2CCSc3ccccc32)c1
",3.3766,0.853178677273,2.033926344265714
"C[NH+]1CC[C@H](c2nn(CCNC(=O)c3ccccc3)c3nccnc23)C1
",0.2583,0.7078324486830001,3.980712967658496
"CC1=C[C@H](C(=O)n2nc(C)cc2C)N=N1
",1.87834,0.705182141507,3.9458714617683017
"Cc1sc2nc(S[C@H](C)C(=O)NCc3ccccc3)n(C3CCCC3)c(=O)c2c1C
",4.98694,0.414340026093,2.766610225829496
"O=C([O-])C[C@@]12CSc3[nH]c(=O)sc3[C@H]1c1cc(Cl)ccc1OC2=O
",1.3728,0.6284450476210001,4.289508387448012
"O=C([O-])c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
",1.5315,0.8459356200720001,2.518985026160669
"NC(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
",2.5026,0.453389914204,1.802907972571372
"CSC[C@@H]1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1
",2.7021,0.726195725422,4.109887290703873
"O=C(Nc1cccc2ncccc12)[C@@H]1CC(C2=Cc3ccccc3OC2)=NO1
",3.7942,0.7371991693880001,3.1024485210500483
"C[C@@H]1SCCC[C@@]1(CO)[NH2+]CC[NH+](C)C
",-1.6591,0.565423146876,6.208503261361347
"COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
",3.9422,0.3792640447160001,2.477960948682899
"O=C1CCc2cc(O[C@@H]3CC[C@@H](O)C3)ccc2N1
",1.8635,0.843753266528,3.0939250331185493
"CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12
",3.58632,0.7392871748700001,3.3781990279608913
"COc1ccc(NC(=O)c2n[nH]c([O-])n2)cc1Cc1ccccc1
",1.73,0.7498067670909999,2.5618341417826613
"COC(=O)c1ccc(S(=O)(=O)Nc2c(C)n[nH]c2C)o1
",1.20694,0.829932576961,2.570159385135028
"COc1ccc(CN2CCO[C@@H](c3ccc(C)o3)C2)cc1OC(F)F
",3.77152,0.767487288919,2.8969865931198377
"COc1ccc(CC(=O)Nc2cnc3c(C(=O)NCc4ccc(F)cc4)cccn3c2=O)cc1
",2.9534,0.437504135311,2.277177920337369
"O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1cc(Cl)c2c(c1)OCCO2
",3.3948,0.771624475764,3.3910239429116373
"N/C(=[NH+]/CCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCCC1
",-1.3253,0.233965767055,5.117196201596384
"COc1cccc(CN2C[C@@H](C(=O)NCC3=CC=C[C@H]4N=CC=C34)CCC2=O)c1
",2.4256,0.8096083706489999,3.7441580873968014
"C[C@]12CNc3ccc[nH+]c3N[C@@H]1COC2
",0.7432,0.669175550527,5.448399611352822
"CCc1[nH]c(CN2CCN(c3cc(C(N)=O)ccn3)CC2)c(C)[nH+]1
",0.51572,0.8527840373540001,3.2926027134922795
"COCC[NH+]1CC[C@@H](O)[C@H]2CCCC[C@@H]21
",-0.1589,0.706360266011,5.175939529101017
"Cc1cc(C(=O)NC[C@H]2CC[NH+](CC(C)C)C2)c2c(C)nn(-c3ccccc3Cl)c2n1
",2.9813400000000003,0.612801080327,4.061062045681082
"COc1cc(Cl)ccc1S(=O)(=O)N[C@@H](C)c1ccccc1
",3.3881,0.898457120169,2.255034755012005
"Cn1cc(-c2cccc(C[NH+](C)[C@H]3[C@@H]4CCO[C@@H]4C3(C)C)c2)cn1
",1.9153,0.936202317523,4.560475886916813
"Cc1ccc(CNc2nc3nc(CNc4ccc(C)c(Cl)c4)cc([O-])n3n2)cc1
",3.69234,0.492287638381,2.7947672384813758
"COc1cc(C(=O)N(CCC#N)[C@@H]2C[C@H](C)CC(C)(C)C2)cc(OC)c1OC
",4.28308,0.668381306663,3.3071547880396848
"Cc1cc(C)c2nc(N[C@@H]3OC(=O)c4ccccc43)sc2c1
",4.19424,0.6925353437890001,2.8911121423918296
"N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2
",3.90948,0.615012257408,2.396369923161698
"Cc1cccc(NC(=O)C(=O)N2CCN(C(=O)c3ccncc3)CC2)c1C
",1.62154,0.826149477974,2.102320293821828
"CNC(=O)c1ccsc1NC(=O)Cc1ccc(C(C)C)cc1
",3.4123,0.869889934483,2.0404716547907924
"CC(=O)Nc1ccc(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1
",1.642,0.736580055361,2.9970754123874723
"CCN(CC)C(=O)[C@@H](Sc1ncc[nH]1)c1ccccc1
",3.1115,0.8205890975200001,2.858109554569904
"CCC[C@]1(C(=O)[O-])CCN(C(=O)N[C@H]2CCOC2)C1
",-0.273,0.787439142376,3.780232509565966
"CC[NH+]1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1
",1.5804,0.848714318204,3.903788714874458
"CCc1nc([C@@H](C)NC(=O)N2CC[C@@H](C)C[C@@H]2C)cs1
",3.5965,0.902623989336,3.511900398768617
"CCC[C@@H]([NH3+])c1ccn(CC(C)(C)C(=O)OC)c1
",1.7704,0.791212064081,4.094510804603582
"O=C1CC2CC(=O)CC2(C2CC=CC2)C1
",2.281,0.6151337522,3.543538843311968
"O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCCN1CCc2ccccc21
",3.8656,0.6965842293150001,2.239059686880868
"COc1ccccc1OC[C@@H](C)CNc1cnccc1C#N
",3.08888,0.839812280722,2.7223385160182048
"C[C@@H](NC(=O)c1cccc(CN2CC[NH+](C)CC2)c1)C(C)(C)C[NH+](C)C
",-0.6941,0.627197846483,4.487413600469694
"CCOC(=O)c1sc(NC(=O)c2scnc2C2CC2)nc1C(C)C
",4.0294,0.7536410322600001,2.8373593774165915
"CC(=O)[C@@H](NC(=O)C[NH+](C)C1CCC([NH3+])CC1)C(C)C
",-1.216,0.60346603181,5.092583251128096
"Clc1cccc2c1OCC[C@@H]2NCc1cnc(-c2ccccn2)s1
",4.4719,0.715400256998,3.0186697860686404
"Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3O)C2=O)cc1
",3.02042,0.632424914397,2.203209764604736
"Fc1ccccc1NCCN1CCCc2ccccc21
",3.6904,0.8861126329919999,1.9006047132532355
"CC(C)c1ocnc1CSCC(=O)N(C)Cc1ccccc1F
",3.8289,0.746832378264,2.7132041960507567
"O=C([C@@H](Sc1nc2ccccc2c(=O)n1C1CC1)c1ccccc1)N1CCCC1
",4.1872,0.453315057685,2.6388778825504726
"CC(C)[C@H](NCC(=O)Nc1ccc(Br)cc1)c1cccnc1
",3.7695,0.798309377263,2.464036353664428
"C=C(C)CN(CC)C(=O)[C@@H](C)Nc1ccc(N2CCCC2)c(F)c1
",3.6509,0.753300943578,2.8156540567275603
"Cc1csc([C@H]2CN(Cc3cnc4ccc(Br)cn34)CCO2)n1
",3.43522,0.6697589080449999,3.3306786647887154
"COc1cccc(C[C@]2(CO)CCCN(c3nccs3)C2)c1
",2.9733,0.911441029255,2.9107954184907316
"C[C@@H](CNc1cnn(-c2ccccc2)c(=O)c1Cl)CN1CCOCC1
",2.2661,0.855591092503,2.7689754609421544
"COCCOc1ccc(NC(=O)NCc2ccccn2)cn1
",1.8235,0.7672799161939999,2.0918122994944497
"Cc1ccc([C@H](C)NC(=S)Nc2ccccc2Cl)cc1
",4.69602,0.768417125227,2.161573536640466
"C[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1
",1.9888,0.8541888552240001,3.0233669103799325
"C[C@H]1C[C@@H]1NC(=O)N[C@@H]1CCCOc2ccccc21
",2.6079,0.855975374779,3.096662777670927
"C[C@@H]([NH2+]Cc1cncn1C1CC1)[C@H]1CCCO1
",0.8489,0.836333664394,4.3905427932420364
"O=C(c1cnc2ccc3ccccc3c2c1)c1ccccc1O
",4.3246,0.424248742969,1.9408842046615469
"COc1cc(Cl)c(C)cc1NC(=O)C[NH+]1CCC[C@H]1c1ccccc1
",3.01552,0.8521681889830001,3.8704936668719063
"C[C@H](NC(=O)N(CCC(F)(F)F)C1CCCC1)c1nc2ccccc2[nH]1
",4.5305,0.7787683917730001,2.9758170703935565
"O=C([O-])/C=C/c1ccccc1Oc1cccc(Cl)c1
",2.8954,0.79841813043,2.3478617640373383
"C[C@@H](CNc1cnccc1C#N)[S@](C)=O
",1.13218,0.841357055497,3.838956919897933
"CCOC(=O)Cn1ccc(=O)c2cc(Cl)ccc21
",2.218,0.801912125861,2.09485204137653
"NC(=O)c1ccc(CSCC(=O)N2CCCc3ccccc32)cc1
",2.9981,0.900537298132,2.0426976869331632
"CCC[C@@H](NC(=O)c1c[nH]c(=S)n1-c1ccccc1)C(=O)OC
",2.60639,0.627441996324,2.753940440047039
"CC(=O)Nc1ccc(F)c(NC(=O)NCCOc2cccc(C)c2)c1
",3.29302,0.690914994691,1.8955690383744432
"CCOC(=O)c1cc(Cl)c(OCc2nnc3n(C)c(=O)c4ccccc4n23)c(Cl)c1
",3.6437,0.423009552561,2.4585410657052247
"Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4CCSc5ccc(F)cc54)cc3)o2)cc1
",5.81802,0.421813363627,2.7802256073599594
"O=C(COc1ccccc1)Nc1nn2c(-c3ccco3)nnc2s1
",2.4633,0.5987183030650001,2.2982460217581657
"Cc1nc(N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
",4.0110199999999985,0.530134856495,2.1614756433098155
"COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3cc(OC)ccc3C2)cc1
",1.8217,0.7662069060250001,2.1096126079538013
"CC(C)[NH+]1CCC(CNC(=O)C2(c3ccc(F)cc3)CCOCC2)CC1
",1.6934,0.842858505416,3.4646026703368413
"COc1ccccc1NC1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
",3.249,0.613990720667,2.0696456421577007
"C[C@H](c1ccccc1F)N(C(=O)c1ccc(C(=O)N(C)C)cc1)C1CC1
",3.8933,0.790434527436,2.5740916069702346
"C[C@@H](SC(C)(C)C)C(=O)Nc1ccc(Br)cc1F
",4.4469,0.846782966762,2.729879544374448
"O=C(Nc1cc[nH]n1)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1
",2.0559,0.844853050694,2.8866615779073808
"C[C@@H]1[C@@H]([NH3+])c2cccc(Cl)c2[S@](=O)[C@@H]1C
",1.7688,0.748371116662,4.9205727401922505
"FC(F)Sc1ccc(NC(=S)N2CCOCC2)cc1
",3.0303,0.675860977589,2.2484079178834917
"Cc1ccccc1NC(=O)C(=O)N[C@H](C)C[NH+]1CCCCC1
",0.50702,0.7240141573109999,3.759064889644577
"COC(=O)/C=C1\SCC(=O)N1CC(=O)c1cc(C)ccc1C
",2.07594,0.484950418612,2.4934895110329105
"CC(=O)c1ccc(C)cc1OS(=O)(=O)c1cnn(C)c1
",1.69882,0.638263332982,2.360292718468361
"O=C(Nc1nc(Sc2ccccc2)ns1)[C@H]1C[C@H]2CC[C@@H]1O2
",3.1953,0.91692771745,4.377320822128437
"C[C@H](Cn1cccn1)Nc1ncnc2c1c(Br)nn2C
",1.8229,0.792165469253,3.260882024205533
"CC[NH+](CCN1CCNC1=O)CC(C)(C)O
",-1.3127,0.560304489155,4.564324175963575
"CCC[C@H]1C[C@@]2(CC[NH2+]C[C@@H]2Cc2ccccc2)CCO1
",2.7779,0.900261318694,4.76465581085774
"Cc1ccc(OCCN(C)C(=O)c2sc3ccccc3c2[C@H]2CN(C)CCO2)cc1
",4.36382,0.564681060447,3.0388128818328632
"C=C1c2ccccc2C(=O)N1CC(=O)N[C@@H](CC(=O)OC)C1CC1
",1.571,0.8117286565340001,2.864774336447839
"O=C1C(=O)N(CN2CCC[C@H](C(=O)NCC3CC3)C2)c2c(F)cccc21
",1.5507,0.8176636600689999,2.8840341409941885
"CC[NH+]1CCC[C@@H]1CNC(=O)N(C)Cc1ccc(OC)c(F)c1
",1.0429,0.832628715813,4.1185966064318285
"CC(C)(Cc1cccc(Cl)c1)C(=O)NCCc1nncn1C1CC1
",3.194,0.824742832664,2.603441070350524
"C[C@@H]([NH2+]Cc1cccc(NC(=O)N(C)C)c1)c1ccc(F)cn1
",2.1388,0.8905541140009999,3.5485993342778084
"CCOc1ccc(-c2ccc(=O)n(CC(=O)[O-])n2)cc1
",0.0589,0.789927831081,2.3576627734134146
"COc1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)NN2C(C)=O)cc1OC
",2.0344,0.516100084686,3.0440627868241585
"CO[C@H]1CCCN(C(=O)NCCC(=O)N2CCCC2)C1
",0.8193,0.8439863604019999,2.5826925505213225
"COc1ccc(Cl)cc1[C@@H]1[NH+]=NC(=S)O1
",1.1951,0.8039335084479999,4.130788936976023
"CCOc1cccc(CN2CCO[C@@H](C)[C@@H]2C)c1
",2.6945,0.815090104223,2.9425380682734392
"O=C(NCCNc1ccc(C(F)(F)F)cn1)c1cc(Br)ccc1Cl
",4.3582,0.674576627938,2.1572698669270807
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2nccnc2c1
",2.4959,0.435175175897,2.083860956405786
"COc1cc(OC)c2cc(C(=O)Nc3ccc4ncccc4c3)[nH]c2c1OC
",3.9942,0.529857756704,2.2962717754318938
"COc1cc2c(cc1OC)S(=O)(=O)N([C@@H]1C=CCCC1)C2=O
",1.957,0.799539877835,3.3398181052814007
"Cn1ncnc1C[NH2+]CC1(C)COC1
",-1.085,0.702269008364,4.1912379821418435
"CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccccc2Cl)c1
",4.6447,0.723212819383,1.8766116757370843
"CSC[C@@H]1CCCN1C(=O)c1ccc(-n2ccnn2)cc1
",2.2349,0.871044796699,2.9510894404057537
"COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c1C
",4.72654,0.316329652562,2.5502760411715766
"CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C1C(=O)CC(C)(C)C2
",6.0176,0.304483797636,3.5962062477096213
"COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccn2)c(C)c1
",2.00172,0.809495423981,2.154482587955988
"Clc1ccc(SC[C@H]2CCC[NH2+]2)c(Cl)c1
",2.8113,0.824099451258,4.13769951709358
"CC(C)c1nc(C[NH+]2CC[C@@H]3[C@@H](CCC(=O)N3CCC[NH3+])C2)co1
",-0.1742,0.7812181224779999,5.3330427919825825
"O=C(NCc1ccsc1)NCC1CCC(C(=O)[O-])CC1
",1.1036,0.864534736876,2.712532799440021
"CC(=O)c1cc(F)c(C)cc1OCC1CCCCC1
",4.29582,0.726770491878,2.0671621510716864
"C[C@@H](CNC(=O)c1[nH]c2ccccc2c1Cl)c1ccccc1
",4.3548,0.707560518635,2.4378396149193016
"COc1cccc(NC(=O)CCN2C(=O)[C@@H]3CC[C@](C)(C2=O)C3(C)C)c1
",2.8351,0.81570793168,3.7029195512875575
"C[C@@H](NC(=O)c1n[nH]c(C2CC2)n1)c1ccc(Cl)c(Cl)c1
",3.4799,0.8840959918000001,2.9037915189377355
"COc1cccc([C@H]2C[C@@H]2C(=O)N(C)c2cc(Cl)ccc2OC)c1
",4.1237,0.786608846135,2.899242945427348
"NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1SCCc2sccc21
",1.5548,0.908759820599,3.6132424757004613
"[NH3+][C@@H](CCc1cccs1)[C@@H]1CSCCS1
",2.1398,0.901283128928,4.46588912184233
"COc1ccc(N[C@@H]2CCOC3(CCOCC3)C2)cc1
",2.8353,0.915525341163,3.2980510115456703
"CCOC(=O)C1(c2nc(-c3cccnc3)no2)CCCC1
",2.5065,0.802906268337,2.5505263442657125
"CCC[NH2+][C@@H](C)c1ccccc1N1CCC(C)CC1
",2.9573,0.8554503904109999,3.4713827836746454
"O=C([O-])C[NH+]1CCN(c2nccc(N3CCCCC3)n2)CC1
",-2.0783,0.7306766847310001,3.7857291264175266
"O=C(NCCCCOc1ccccc1)c1ccccc1Br
",4.0381,0.73954563986,1.611847907947931
"N#CCOc1ccccc1NC(=O)NC1CCCC1
",2.65308,0.869338388119,1.976781251216824
"CCCCc1ccc([C@H](O)C(F)(F)C(F)F)cc1
",3.963,0.7443442864,2.892938689218965
"O=C(NCCc1ccccc1F)[C@H]1CCCN(C(=O)CC2=c3ccccc3=[NH+]C2)C1
",-0.3222,0.712686401303,3.52220787288832
"Cc1ccc(NC(=O)c2cccc3c2N[C@@H](c2ccc(O)cc2O)[C@H]2CC=C[C@H]32)cc1C
",5.79344,0.3925732513620001,3.4640409188923043
"COC(=O)C(=Cc1c[nH]c2ccccc12)C(=O)OC
",1.8973,0.397827588072,2.34114618590478
"O=C(CC[C@H]1Cc2ccccc2NC1=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.9471,0.834670230398,3.5222454435014714
"COc1ccc(NC(=O)[C@H](Sc2nc(C)nc(C)c2C#N)c2ccccc2)cc1Cl
",5.09922,0.408229261645,2.7961402904707366
"Cc1ncsc1CCNC(=O)C[C@@H]1COCCN1C(=O)N1CCCC1
",1.4169200000000002,0.8640067889299999,3.1114293070959995
"Cc1ncc([C@H](C)[NH2+]CC(C)(C)[C@@H](O)C(C)C)c(C)n1
",1.7609400000000002,0.84061446019,4.400221852222213
"COC(=O)c1cncn1C1CC1
",1.0046,0.624223872766,2.4390912117574874
"CC(=O)Nc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1C
",1.42614,0.8442478911589999,2.42356811332934
"CN[C@]1(C#N)CCC[C@@H]([NH+](CCOC)[C@@H](C)C2CC2)C1
",0.74058,0.735358310705,5.217747829367183
"C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",2.7307,0.514813905743,3.8917783594936566
"Fc1cccc(-c2nc3cnccn3c2NCc2cccs2)c1
",4.209,0.587061429151,2.433897239037181
"Cc1csc(N2CCCN(C(=O)Cc3c(C)noc3C)CC2)n1
",2.33776,0.862992836805,2.4052237966424723
"C[C@@H](CNC(=O)N[C@H]1c2ccccc2C[C@H]1O)Sc1ccccc1
",3.1247,0.7221551642649999,3.242684430778569
"Cc1ccc2oc3c(c(=O)c2c1)[C@@]1(C(=O)N(C)c2ccccc21)N(c1nccs1)C3=O
",3.43832,0.453227059435,3.643521034252304
"O=C(N[C@H]1CCCc2ccccc21)C(Cl)(Cl)Cl
",3.5504,0.769300772604,2.6930809457222717
"COc1ccc(N(CCC(=O)N2CCCC[C@@H]2C)S(=O)(=O)c2ccc(C)c(C)c2)cc1
",4.29844,0.61233744906,2.6945370070798957
"COc1ccc(F)c(NC(=O)N(C)Cc2ccccc2C)c1
",3.80662,0.904396499513,1.8514898136810825
"CCCCC1CCC(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1
",2.6764,0.844718588228,3.027690723181768
"CC[NH+]1CCN(C(=O)c2cnn(-c3cccc(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
",2.6558200000000003,0.724750975784,3.3388666530562037
"C[C@H](O)CCC(=O)N(C)CCN(C)C1CC[NH+](C)CC1
",-0.7853,0.674721558821,4.276188097080027
"O=C1N=C(NCCO)[NH+]=C2c3ccccc3CC3(CCCC3)[C@H]12
",-0.2329,0.729552074421,4.588622608268349
"CC(C)CC[C@@]1(C)C[NH+]=C(N)N1C(C)C
",0.3006,0.720175187746,4.515902461912624
"COC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1
",3.28254,0.88320328623,1.8310804323144936
"O=C(Cc1ccc(-n2cnnn2)cc1)OC[C@H]1CC=CCC1
",2.1043,0.626808514995,2.938709031656412
"Cc1ccccc1COC1CN(C(=O)c2cc(C(C)C)on2)C1
",3.14762,0.838863591495,2.421309965281526
"CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)cc1
",2.6666,0.57639924102,2.934118295807284
"C[C@H]1N=N[C@H](S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)[O-])N1
",3.109,0.814598637097,4.319503636316791
"COC(=O)c1sccc1Oc1cc(C(F)(F)F)nc(SC)n1
",3.8577,0.458954330758,2.7376918187252173
"Cc1ccc(NC(=O)Nc2cccc([C@H](C)O)c2)c(C)n1
",3.39574,0.792813124806,2.483150139627389
"Cc1cc(C)n(C[C@H](C)NC(=O)c2cn(Cc3cccc4ccccc34)nn2)n1
",3.11144,0.543456648944,2.8328690119030497
"C[NH+]1CCN(C(C)(C)C(=O)NNC(=O)c2cccc(OC(F)F)c2)CC1
",-0.3421,0.641580680481,3.5033103128656107
"CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cccc(OC)c1
",2.9246,0.695283706178,2.8202002058095683
"C#Cc1cccc(N(CC(=O)NC)C(=O)COc2cc(Cl)ccc2Cl)c1
",3.1327,0.7600020327789999,2.448798720232892
"CC(=O)Nc1ccc(/C=C2/CCc3oc(C(=O)[O-])c(C)c3C2=O)cc1
",2.12242,0.8675616265,2.8954873565779806
"O=C(NCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1
",2.4659,0.5914314615999999,2.0520615027178053
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)Nc2cnn(Cc3ccccc3)c2)C1
",1.1185,0.780068599612,3.6986869827657376
"CCOC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)N[C@H]1C
",1.9577,0.8331972820710001,2.8672272776243086
"Cn1cnn(-c2ccc(NC(=O)C(=O)N3C[C@@H]4CCC[C@H]4C3)cc2)c1=O
",0.768,0.819412407958,3.356546029262612
"COc1ccc(CN(C)C(=O)NCc2cccc(NC(C)C)c2)cc1O
",3.5627,0.691169033044,2.1571237202328906
"C[C@H](NC(=O)CN1CC[NH+](C)C[C@@H]1C)c1ccc(Cl)cc1Cl
",1.3894,0.874605351201,4.1728871913331655
"CC(C)[C@@H](Nc1ncc(Cl)cc1F)c1cccs1
",4.7448,0.837877365179,2.9205812661420425
"O=C(NC[C@H]1CCC[C@H]1O)C1CCN(S(=O)(=O)c2cccs2)CC1
",1.426,0.826911470504,3.0267147222896407
"CC[C@H](C)CN1CC[NH2+]C[C@@H]1C#N
",-0.19632,0.678433314883,5.084349948851436
"CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc(-c3cnccn3)no2)cc1
",2.2704,0.7198433570399999,2.7630825844524485
"COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)CC(C)(C)C3
",3.715,0.637065536325,2.6986768873331908
"COC(=O)/C(=C/C=C(\Cl)c1cccc(Cl)c1)CCl
",4.2579,0.344922304138,2.8467372470280217
"CO[C@@H]1CCCN(C(=O)CSc2nncn2-c2ccc(C(C)C)cc2)C1
",3.1202,0.717763888065,2.8167564689069278
"Cc1cc(C)n(-c2cncc(N3CCC[C@@H]3c3cc[nH+]cc3)n2)n1
",2.43474,0.743057065815,3.9592442265577272
"O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCN(C(=O)C2CC2)CC1
",2.7053,0.581539968437,2.382606734946064
"O=C(CSc1ccc(Cl)cc1)NNC(=O)c1cnc(Cl)c(Cl)c1
",3.5951,0.4634054358120001,2.1567207825892183
"O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1nc2ncccn2n1
",2.9282,0.5755932306970001,2.584165489463661
"O=C(NCc1cccc(O)c1)N1CCC(c2nc3ccccc3s2)CC1
",4.0911,0.70531870285,2.1638112708401778
"S=c1sc2c(N3CCc4ccccc4C3)ncnc2n1-c1ccccc1
",4.77419,0.451057914258,2.4625467721809433
"C[NH+](C)CCn1cnc2ccsc2c1=O
",-0.3975,0.799186728969,3.657222129792928
"COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(NC(C)=O)cc3)nn1C)C2
",3.2192,0.522557923267,2.3091048019689584
"COc1cn(CC(=O)NC2CCCC2)c(CSc2nccc(C)n2)cc1=O
",2.30642,0.579516000932,2.6370790087910687
"CC(C)(C)n1cnnc1SCCOc1ccc2ccccc2c1
",4.3574,0.493890651438,2.454007605141665
"CC[NH+](CC)Cc1ccccc1C[NH2+][C@H]1CCCC1(C)C
",1.7534,0.76914876772,4.800398060321542
"CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
",1.9483,0.841957900513,1.978119425579294
"Cc1ccc(-c2cc(C(=O)Nc3nccs3)no2)cc1F
",3.49792,0.7857702065150001,2.2386713127398625
"CNc1ccnc(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)c1
",3.0463,0.644432033198,2.225042559424212
"CC(C)(C(=O)OCc1ncc(-c2ccc(F)cc2)o1)c1cccc(C#N)c1
",4.37338,0.601763012629,2.447759969935188
"CC[C@H](NC(=O)N1CCS[C@@H](c2ccccc2)C1)c1ccncc1
",4.0324,0.880064794642,3.1823541017337265
"Cc1cc(NC(=O)Cc2cccc(N)c2)ncc1Br
",2.9159200000000003,0.847260466566,2.143556345556448
"CCN(C(=O)/C=C/C1CC1)c1ccccc1
",3.0057,0.6995222619050001,2.273548475348333
"COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCC#N)c1
",1.77998,0.641584796173,2.813130584277808
"COc1ccccc1NC(=O)C[C@@H]1CSc2nccc(=O)n21
",1.9275,0.877454612414,2.8226571973368864
"O=C(c1c[nH]c2ncccc12)N1CCC[C@H]1Cn1cccn1
",2.0642,0.80760063234,2.944963232839843
"Cc1ccc(NC(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1C
",2.9750400000000004,0.887915655037,2.8855331532498467
"Fc1cccc(C[NH2+][C@@H](c2ccccc2)c2ccco2)c1F
",3.4108,0.753104565156,3.3930612838753467
"CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1Br
",4.422,0.65849882533,2.140447827504131
"CN(Cc1ccccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.5384,0.719901712475,2.0378069529466867
"CC[C@@H]1CCCC[C@@H]1NC(=O)Cc1ccc(NC(=O)C2CC2)cc1
",3.6626,0.814598139724,2.6903468489864744
"Cc1ccc(Cl)cc1N1CC[NH+](CCNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
",1.14362,0.463077065109,3.5573174482285665
"C[C@H]1CCC[C@]2(C1)Nc1ccccc1C(=O)N2Cc1ccco1
",4.2539,0.864967474535,3.843232778671509
"CC[C@@H](C)C[NH+](CC)CC1([NH3+])CCCC1
",0.4920000000000001,0.658158217064,5.450037970554594
"COc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C(C)C)n23)cc1OC
",2.289,0.583432324159,2.673332988449644
"O=C(CO/N=C\c1ccccc1)Nc1ccccc1C(=O)[O-]
",1.0393,0.645545338287,2.3548332472966464
"CCOCc1ccc(C(=O)N2CCc3nnc([C@@H]4CCCC[NH+]4C)n3CC2)cc1
",1.2528,0.8331848665360001,3.942291603880318
"CS(=O)(=O)c1ccc(-n2nnnc2CNc2cc(Cl)ccc2Cl)cc1
",2.9847,0.7037574370990001,2.2062391482645545
"C[C@@H]1CCC[C@@H]([NH+](C)CC(=O)NC[C@@H]2CCCO2)C1
",0.375,0.774115160816,4.548920231579516
"CCC(C)(C)c1ccc(OC2CC[NH2+]CC2)cc1
",2.4788,0.8693644842939999,3.335144837756621
"CCOC(=O)c1cnc(S[C@@H](C)c2ccccc2Cl)nc1N
",3.7422,0.493726584961,2.7698241582448304
"Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)NCC(C)(C)c1ccncc1
",3.99582,0.675963935072,2.409570091392677
"CC[C@H](C)Oc1cccc(-c2nc(N)nc(C)c2C(=O)NC)c1
",2.57112,0.882933736169,2.794638448288797
"Cc1ccc(OCCCn2cc([N+](=O)[O-])cn2)cc1C
",2.87724,0.457889226765,2.109371564622206
"CN(C(=O)c1cc2ccccc2cc1NC(=O)C1CC1)c1ccccc1
",4.4649,0.7263758254989999,1.967159842894015
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Cc2ccn(-c3ccccc3)n2)C1
",0.5966,0.865078643161,3.8251146571311287
"Cc1cc(NC(=O)NC2=c3ccccc3=[NH+]C2)ccc1Br
",0.40122,0.741062004043,3.236589005047554
"COC(=O)[C@H]1CN(C(=O)CCNC(C)=O)C[C@@H]1C
",-0.2199,0.729057244962,3.043437163296064
"CN(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
",2.2493,0.8463860183290001,1.944366729134391
"Cc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-]
",2.95002,0.670900824898,2.27953229888794
"COC(=O)C[C@H](NC(=O)[C@@H](O)c1ccccc1)c1ccc(Cl)cc1
",2.794,0.7829306498649999,2.6695435194801598
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccccc2s1
",5.0091,0.676044057774,2.3467642640115347
"O=C(NCCOC[C@H]1CCCO1)N1CCc2ccccc2C1
",1.9499,0.850781835595,2.6491902150883657
"O=C(CN1C(=O)[C@@H]2CCCN2C1=O)NCc1ccccc1
",0.7294,0.844187302009,2.428308229813068
"COC(=O)C[C@@H](NC(=O)c1ccccc1C(=O)[O-])c1cccc(C)c1C
",1.70114,0.803130077112,2.8869074249550675
"C[C@H](Cc1ccccc1F)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
",3.1154,0.868436851287,2.4098026591310067
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2cccs2)CC1
",3.3926,0.676185619528,2.6579491126774606
"COc1ccccc1N[C@H](CO)c1ccc(C2CC2)cc1
",3.7181,0.824745363915,2.349299768274605
"O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccccc1OCc1cscn1
",3.4089,0.551985428885,2.380525440880664
"Cn1ccc(C(=O)Nc2cccc(Cl)c2Cl)n1
",2.9792,0.902349219641,2.015700297061505
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)[C@@H](C)CCc1ccccc1F
",4.04332,0.8182142317300001,2.472035702311514
"COc1cccc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC2=O)c1
",2.669,0.855015171239,2.7914484346593937
"COCCCC(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",2.2693,0.7485028304729999,3.0858599486023106
"CNC(=O)CSCc1nc(Cc2ccccc2C)no1
",1.94802,0.885705301529,2.327211341950143
"COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cc(C)ccc1C
",3.02104,0.660982836334,2.0007534206165136
"O=C(CCn1nc(Cl)c2ccccc21)Nc1ccc(F)cc1
",3.8576,0.768727853379,1.963879401142801
"Cc1n[nH]c2cc(NC(=O)Cn3ccc(=O)c4ccccc43)ccc12
",2.82492,0.6011879705250001,2.325826236176642
"CCOC[C@H]1CC[NH+](Cc2ccc(-c3ccccc3Cl)o2)C1
",3.0413,0.8753863633110001,4.1316852387216745
"Cc1noc(-c2ccccc2C(=O)N2C[C@H](C)CC[C@@H]2C)n1
",3.30562,0.83839884596,3.0141788413891684
"CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)CC1
",1.7778200000000002,0.8123571866859999,1.9976375710938756
"Cn1cnnc1C[NH2+]Cc1cccc([N+](=O)[O-])c1
",-0.0131,0.611963786898,3.4051710821005123
"Cc1cc([C@@H](Br)c2cscc2C)c(F)cc1F
",5.12744,0.647399844747,3.2671482480776413
"C=CC[C@@H]1CCCCN1C(=O)Cl
",2.7758,0.367802386141,3.2009733036558683
"CCCCN(C)C(=O)NC[C@@H](C)Oc1ccccc1Cl
",3.5488,0.8163291522380001,2.547970194982126
"COCc1cc(=O)[nH]c(NCc2cc(F)cc(F)c2)n1
",1.8066,0.882906369611,2.5974781580288
"COc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1N
",3.6239,0.491046716765,1.9072848279188896
"N#C/C(=C/Nc1ccc(C(N)=O)cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1
",5.19238,0.539909618103,2.4658711035384258
"Cc1cccc(NC(=O)CSc2cc(N3C[C@H](C)O[C@@H](C)C3)ncn2)c1
",3.12942,0.633923495406,3.0690792932958764
"CC(C)[NH+]1CCCN(CN2C(=O)[C@H]3CCC[C@H]32)CC1
",-0.0462,0.7473393110240001,4.826011495619643
"CCCn1cc(NC(=O)CC[C@H](C)O)ccc1=O
",1.3578,0.811340163856,2.644263237884587
"O=C(CCc1ccccc1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
",3.8182,0.835155293758,2.068662025774085
"COC[C@@H](Nc1ncnc2c1CCCC2)C(C)C
",2.4383,0.870169778254,3.007955600983672
"C[C@@H](c1ccc(Cl)cc1)N1CCN(CC(C)(C)S(C)(=O)=O)CC1
",2.8418,0.805363510565,2.855433166473837
"CC[C@H](NC(=O)NCc1ccc([S@](C)=O)cc1)c1ccncc1
",2.7695,0.8499622262180001,3.0333019836507624
"O=C([O-])c1ccc(CN2CCCCC2=O)cc1
",0.5626,0.7795294335140001,2.3155271587636332
"Cc1cc2occ(CC(=O)NCc3ccc(S(=O)(=O)N(C)C)s3)c2cc1C(C)C
",4.03532,0.5867459762,2.6321069857860757
"COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(Cl)cc3)cc2)nc(OC)n1
",4.2919,0.49521157578,3.2124889365306077
"CNc1nc2ccccc2nc1OCC1CC[NH2+]CC1
",1.0237,0.885042166393,3.4196357432402
"Cc1ccc(O)c(C(=O)NCCNS(C)(=O)=O)c1
",-0.02038,0.675520509807,1.9893288875303767
"CCCCOc1ncccc1CNC(=O)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",3.8304,0.559040095667,4.388115204564251
"C[C@H]1C[C@@H]1NC(=O)Nc1ccc(CCN2CCOCC2)cc1
",2.0912,0.879225480775,2.6970890505348617
"CCC(=O)Nc1cccc(C(=O)NCC(C)(C)[NH+](C)C)c1
",0.688,0.7348928917569999,2.8404699940585427
"C[C@@H](O)C1CC[NH+](C[C@@H](O)c2cccc(Cl)c2)CC1
",1.0491,0.784428888308,4.418921624224891
"CN(C)c1c(Cl)cccc1NC(=O)C[C@@H]1OCCc2ccccc21
",4.0486,0.876279245458,2.7706523907464806
"CCOC(=O)Nc1nc2ccc(NC(=O)CCC(F)(F)F)cc2s1
",4.1457,0.8062478481149999,2.2574551816123947
"CNc1cc([C@H]2CCCN(C(=O)Cc3cccc(OC)c3)C2)nc(-c2cccnc2)n1
",3.5376,0.64533575325,2.896291389906372
"COc1ncc(C)cc1NC(=O)N(C[C@H](O)c1ccc(F)cc1)C1CC1
",3.26762,0.816355266815,2.8711652526907123
"CC[NH2+]C[C@H](C)C(=O)N1CCC(CC)(CC)C1
",1.2445,0.755122225508,4.195647244733159
"CSc1ccc([C@@H]2OCC[C@@H]2C[NH3+])cc1
",1.7280000000000002,0.799977621313,3.829320687950641
"CCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@@H]3CCCN3S(C)(=O)=O)nc12
",2.631,0.638264036167,3.316471245155461
"O=C(NCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1)c1ccc(Br)cc1
",4.564,0.497603485527,2.152253553810329
"CNC(=O)[C@H]1C[NH2+]CCN1c1nc2cccc(C)n2n1
",-1.46428,0.742772607457,4.15638566793023
"COCc1c(C(=O)Nc2cc(C)ccc2C)nnn1-c1ccccc1
",3.28284,0.763000997905,2.0796982567616915
"CC(C)[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC1CCCC1
",2.8680000000000003,0.812005436743,2.962238029619357
"CC(=O)c1cccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
",3.8449,0.445975252576,3.0869841898472834
"CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccc([O-])nn2)C1
",2.8168,0.627568894733,3.3334401883305733
"CC[C@@H](CS)Cn1cnc2c(cnn2C)c1=O
",1.086,0.839651436147,3.2325064776371653
"O=C(NCc1cc[nH+]c(N2CCCC2)c1)NC1CCC2(CC1)OCCO2
",1.5858,0.8613791552689999,3.855728963979423
"COc1cc(C)c([C@H](C)Nc2cccc[nH+]2)cc1OC
",2.99942,0.901064171436,3.6050326025745334
"COC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])c1
",3.1645,0.650035182034,1.9388593774165912
"CN1CCO[C@H](C[NH+](CCC(N)=[NH2+])C2CC2)C1
",-3.1293,0.352809734045,5.383193883792822
"C[NH+]1CC[C@]2(CCCN(c3cncc(C(=O)N4CCOCC4)n3)C2)C1
",-0.546,0.810460469843,4.669003968530812
"Cc1ccc2nc(NC3=NC(=O)C([O-])=N3)[nH]c2c1
",-0.06178,0.7519310377789999,3.2266181409240424
"CC1CCC(NC(=O)/C=C/c2ccc(C(N)=O)cc2)CC1
",2.4936,0.833773496086,2.0461500089588984
"Cc1ccc(NC(=O)C(=O)N2CCN3CCCC[C@H]3C2)c(Cl)n1
",1.67862,0.630786906686,2.8417259208162697
"C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)COc2ccc(N3CCCC3=O)cc2)o1
",3.5672,0.71662931257,3.080066380311504
"COC(=O)[C@H](C)N(C(=O)c1cc(C2CC2)nc2ccccc12)C1CC1
",3.2783,0.7719487717460001,2.8383763806745965
"Cc1cc(OCc2ccccc2)ccc1NCc1nccn1C(F)F
",4.77772,0.641483526814,2.2075050823304885
"C[C@@H](NC(=O)N(C)C[C@@H](O)C1CC1)c1ccc(Cl)s1
",2.8748,0.871722932665,3.376058463634095
"CNC(=O)COc1ccc(C=O)cc1Br
",1.3864,0.8514097102789999,2.0503151075468806
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCc2ccn(-c3ccc(F)cc3)n2)C1
",0.8762,0.764085456964,3.859457697207768
"CCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1
",3.0197,0.8320336406290001,1.5668185657093403
"CC(=O)c1ccnc(Oc2ccc(C#N)cc2)c1
",2.94818,0.763867289958,2.008596421467029
"C[C@H]1CCC[NH+](CCNC(=O)C(=O)Nc2ccc3[nH]ccc3c2)C1
",0.5374,0.6300285969439999,4.163871598150354
"O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1ccc(F)cc1Cl
",4.5447,0.382366437015,2.442513902470111
"COc1ccccc1NCc1ccccc1N1C[C@H](C)O[C@H](C)C1
",3.9209,0.872617298223,2.735662902498179
"Cc1cc(C)n2nc(C)c(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)c2n1
",2.66536,0.6765511074480001,2.4386269739837707
"CC(C)C[C@@H](C)[NH2+]CC1CC[NH2+]CC1
",-0.0422,0.642743466082,5.658627443593747
"Cc1cc(CCCC(=O)N2CCN(c3ncccc3F)CC2)c(C)s1
",3.5705400000000003,0.7969474907359999,2.3713392101744764
"CC(C)C/C(=N\Nc1nncc2ccccc12)c1ccccc1
",4.4921,0.533503222258,2.350279841860172
"COCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2
",4.5427,0.563247766285,3.298239795984431
"Cc1ccc(-c2n[nH]cc2C[NH2+]C[C@H]2Cc3ccccc3O2)o1
",2.04522,0.76118159537,4.025912527151109
"COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3[C@H]3C=CC[C@@H]32)c1
",4.5985,0.688684877439,3.46982320011208
"Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
",2.63942,0.624513298313,2.2429102586944296
"Cc1nsc(NC(=O)[C@H]2Cc3[nH]c[nH+]c3CN2)c1C(=O)[O-]
",-1.38978,0.6808816584649999,4.851436391481906
"C[C@@H]1C[C@@H](NC(=O)Cc2ccccc2OC(F)F)CN1c1ccccc1
",3.6141,0.833792573962,2.9511175469341278
"CCc1cc(CNC(=O)c2cc3ccccc3[nH]2)on1
",2.6483,0.7618119583490001,2.232532506266768
"C[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1CCC(=O)O1
",1.8716,0.67262985847,3.862861676339525
"CCOC[C@H](C)n1c(CCl)nc2cc(C)cnc21
",3.07602,0.7724745460150001,3.17327634306512
"Cc1ccc(F)c(C(=O)OCc2nnc(-c3ccccc3)n2C)c1F
",3.42572,0.667237930384,2.2556521152975217
"O=C(Nc1ccc(Cl)nc1)[C@H]1C[C@H]1c1cccc(Br)c1
",4.2397,0.8066375561239999,2.832423767513399
"COc1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)c(OC)cc1Cl
",3.9978,0.736151064963,2.5584177161737376
"COc1cccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c1OC
",3.7476,0.677784115535,2.202333245618334
"Cc1cc(CNc2cc(C#N)ccc2OC(F)F)no1
",3.0682,0.899471247365,2.4432072789079218
"O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1
",5.2583,0.465854808487,2.8720268206850332
"COc1ccc(C[C@H]([NH3+])C2CCC(C)CC2)cn1
",2.0695,0.891671964317,3.3743194018886493
"COC(=O)[C@@H](Nc1ccn(Cc2ccccn2)n1)c1ccc(F)cc1
",2.7917,0.694673527781,2.769423537865231
"[NH3+]CCCC[NH+]1CCCN(c2ncc(Cl)cc2F)CC1
",-0.0088,0.773646191809,4.824620485743996
"Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C)C2)cc1
",2.85202,0.908350681575,2.575719624834525
"O=C(NCc1ccncc1)NCc1ccc(-n2cncn2)cc1
",1.6617,0.756736198337,2.0810544788561867
"COC1CC[NH+](CCNC(=O)Cn2nnc3ccccc3c2=O)CC1
",-1.3986,0.7102879373190001,3.4252916207920263
"CCN(C(=O)[C@H]1CCCCC[C@H]1[NH3+])c1ccccc1
",2.2303,0.835493708433,3.40362965518764
"O=C1NC(C2CC2)(C2CC2)C(=O)N1CN1CCC[C@H]1c1ccsc1
",2.9531,0.8271557056100001,3.366996055904851
"COC(=O)c1ccc(C)c(N(CCO)CCO)c1
",0.57262,0.739319635718,2.173737874971508
"CCN(Cc1nc(C)c(C)s1)[C@@H](C)c1cccc(OC)c1
",4.35164,0.7596966091480001,2.7859201661525894
"COC(=O)[C@@H](C)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
",2.0247,0.791382221506,2.465426052424169
"Cc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc(N3CCOCC3)nn2)C1
",2.15442,0.839513394612,2.6948360467392263
"N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])C2CC=CC2)cc1
",1.1130799999999998,0.477373873499,3.2002457404463818
"CCc1[nH+]ccn1CCC(=O)N1CCC([C@@H](O)Cc2ccccc2)CC1
",2.0969,0.829197442479,3.5966747142291737
"CC(C)COC[C@H](NC(=O)N1C[C@@H](C)O[C@H](C)C1)c1ccco1
",2.8121,0.868069822432,3.5332218763510133
"C[C@@H]1CCC[C@H](N(C)C(=O)c2ncccc2C(F)(F)F)C1
",3.7511,0.8088582185500001,3.1752730500440105
"CC(C)C[NH+](CC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)C1CC1
",1.0381,0.737392785934,4.305436518631292
"CN(C)C(=O)CNCc1ccc([N+](=O)[O-])c(F)c1
",0.9117,0.635936431561,2.193666387530376
"CCc1ccccc1N1C[C@H](C(=O)N2CCOC[C@H]2C#N)CC1=O
",1.35288,0.849055892068,3.2821660797557044
"O=C(C[C@@H]1CCS(=O)(=O)C1)Oc1ccc2cn[nH]c2c1
",1.2931,0.6881519097679999,3.024229392626585
"CC[C@H](C)C[NH+](C)[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1C[NH3+]
",1.7416,0.8059627811869999,4.9285607363479835
"C[C@@H]1CC[C@H]([NH3+])[C@H](C(=O)N(C)CC(C)(C)O)C1
",0.2624,0.764361011713,4.456375870532421
"CC(C)(CO)CCCNC(=O)NC1CCC(c2ccccc2)CC1
",3.8107,0.644578212767,2.2383076908678468
"C[C@@H](CS)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
",1.8706,0.5296246861630001,2.985920357639141
"COc1ccc2cc(NC(=O)CN3C(=O)C(C)(C)c4cc(Cl)ccc43)cnc2c1
",4.1597,0.674703589824,2.323926459982763
"C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCc2sccc2C1
",1.2782,0.7938090236550001,4.736342752475807
"C[C@@H]1C[C@@H](C)CN(c2nnc(SCc3ccccn3)n2Cc2ccco2)C1
",4.089,0.575397815322,3.249413814039931
"CN(C(=O)CSc1nncn1-c1ccccc1F)[C@@]1(c2ccccc2Cl)CCCCC1=O
",4.6489,0.46674547009,3.168320096493656
"CC[C@@H](C)[C@@H](C[NH2+]C1CC1)c1ccc(F)cc1Cl
",3.3346,0.8017003161920001,4.1096715432018724
"Cc1nnc(NCC2([NH2+][C@@H](C)c3ccccc3)CCOCC2)s1
",2.13222,0.8531133694830001,3.8353379070390026
"O=C1C(=O)N(CN2CCCOC2)c2ccccc21
",0.8532,0.737346474803,2.4385331774712053
"CC(=O)N1CCN(CCNC(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3C)cc2)CC1
",1.175,0.795352870116,2.6929726222190915
"COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1
",3.2725,0.631119008224,3.770030802179491
"CCC[C@H]1CN(C(=O)c2cccc[n+]2[O-])CCO1
",0.9611,0.601448209986,3.1593347865040333
"CCc1ccc(NCc2ccc(N(C)C)cc2)cc1
",3.9271,0.8402913398819999,1.636879712755288
"CS[C@H]1CC[C@H](NC(=O)COC2CCCC2)C1
",2.3459,0.822225256741,3.2761534682812816
"O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)c1cc(Cl)ccc1Cl
",1.0207,0.911717593313,3.3138517984298503
"CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c1C
",3.60624,0.381024123352,2.6471346175897352
"CCc1nn(C)cc1C(=O)N1CCC[C@H](C)[C@H]1C
",2.2431,0.807857307965,3.3169170691045387
"Fc1ccc(C2=NN=C[C@@H]2C[NH+]2CCC[C@H](N3CCOCC3)C2)cc1
",0.6099,0.885023986152,4.7141012449592266
"CCC[NH2+][C@@H](c1occc1C)[C@H](C)c1ccncc1
",2.8012200000000003,0.861025263865,4.286337347495332
"Cc1c(C(=O)N[C@@H](Cc2ccccc2)C2CC2)oc2c1C(=O)CCC2
",3.85812,0.872440878148,2.8843339387319715
"COc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)cc1
",4.0064199999999985,0.635304432049,2.4307987812624963
"COc1cc(CNC[C@@](C)(O)c2ccsc2)c([N+](=O)[O-])cc1O
",2.3678,0.529059630776,3.226152734003083
"CCC[NH2+][C@@H](CC)CC[C@H]1CCOC2(CCSCC2)C1
",3.2110000000000003,0.76919880735,5.292204794596376
"COc1ccc2occ(/C(C)=N/O)c2c1
",2.6396,0.463920850227,2.399252899023697
"CCN(Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",3.6567,0.452142180648,1.959356341021172
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(C2=CN=NC2)nc2cc(Cl)ccc12
",2.6118,0.8672048259690001,3.4600001279505865
"N#Cc1ccnc(N2CCN(C(=O)NCCCn3cncn3)CC2)c1
",0.46668,0.8100441996019999,2.4923043447119437
"C[NH+]1CCC(N(CCc2ccccc2)C(=O)c2cnn3ccccc23)CC1
",1.6963,0.755682223802,3.2579654944573004
"N#Cc1ccc(-c2noc(-c3ccc(OCC(F)(F)F)nc3)n2)nc1
",3.00638,0.707766918645,2.60568243877686
"O=C(c1ccc(-c2ccccc2)cc1)N1CC[NH+](C2CC2)C[C@H]1Cc1ccccc1
",3.468,0.685476318731,3.544878287524857
"C[C@H]1C[C@H]1NC(=O)CC[C@H]1NC(=O)NC1=O
",-0.5008,0.58578076235,3.4368734007290893
"COc1ccc(Cl)cc1NC(=O)C1(C)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O
",3.1463,0.7803229446359999,4.533948577397734
"N#C/C(=C\c1cn(CC(=O)NCc2ccco2)c2ccccc12)C(=O)Nc1ccc2ccccc2c1
",5.24958,0.23952488583,2.469387439133632
"COc1cccc(CN[C@H]2CCc3ccccc3C2)c1OC
",3.3509,0.9006945391069999,2.4080199377215
"COc1ccc(CNC(=O)/C(C#N)=C/c2cc(OC)cc(OC)c2)cc1
",2.93578,0.606527267724,2.087195769758708
"CC[NH+]1CC[C@@H](N(C)CC(=O)NCc2cc(Cl)ccc2OC)[C@H](C)C1
",1.2098,0.769349892301,4.224865404771212
"Cc1ccnc(N2C[C@H](c3ccccc3C)C[C@@H]2C)n1
",3.4758400000000003,0.8156749925010001,3.1043840914000373
"C[C@H](CCc1cccn1C)Nc1cnc2ccccc2n1
",3.4015,0.763079413296,2.820381748098061
"O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1
",0.8622,0.449524457752,3.608454960432942
"CCOCCN(C)C(=O)C(F)(F)c1ccccn1
",1.6683,0.734834116718,2.67241982159631
"CC[C@H](NC(=O)[C@H](C)Sc1ccc(Cl)cc1)C(=O)OC
",2.8884,0.642406418509,2.704493942951995
"COc1ccc([C@@H](C)NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1F
",4.5225,0.782302842658,2.5036262527973587
"COc1ccccc1NC(=O)CSc1nnc(C)n1-n1cccc1
",2.43882,0.695835777463,2.3862508641906874
"CCOC(=O)C1CCN(c2n[nH+]c(N3CCCCC3)c3ccccc23)CC1
",2.8187,0.770679157476,2.9814017164631434
"O=C(C[n+]1cccc(Br)c1)c1ccc(F)c2ccccc12
",3.9118,0.5035468842399999,2.4377190050475552
"Cc1cc(CC(=O)NC[C@H]2OCCc3sccc32)no1
",2.01722,0.940682301549,3.1687530838174283
"COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2
",4.3962,0.570480122822,2.224675109512296
"Cc1cccc(C(=O)N[C@@H](C)C(=O)NCCC(C)C)c1
",2.27562,0.838794002567,2.2153419432338737
"CCCCn1ncc(C(=O)Nc2ccccc2C(=O)C(C)C)c1C
",4.08262,0.750328620723,2.183145391402606
"CC(C)c1[nH+]ccn1[C@@H](C)C(=O)N(C)Cc1nc2cc(Cl)ccc2[nH]1
",3.1749,0.7479726145190001,3.8936379191361343
"CCN1C(=O)C=C(Nc2ccc(OCCO)cc2)C1=O
",0.7422,0.761999507272,2.3620935426441854
"CN(C(=O)C[C@@H]1CCCCO1)c1ccccc1N
",2.1908,0.836681557055,2.7035519810741686
"C[C@H]1C[NH2+][C@H](C)CN1C(=O)c1cc(C(F)(F)F)ccc1F
",1.6407,0.793651474022,3.979679368725329
"CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)COc1ccccc1)C2
",3.8108,0.6081231803480001,3.911709263556841
"Cc1noc(CCC(=O)Nc2ncc(Cc3cccc(F)c3)s2)n1
",3.13572,0.73154164969,2.3457378207124258
"Cn1cccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)c1=O
",2.4414,0.864164893567,2.031159933667343
"CN(c1ccccc1)c1ccccc1NC(=O)NC[C@@H]([C@@H]1CCOC1)[NH+]1CCCC1
",2.6598,0.656571517087,4.105576714098282
"C[NH2+]Cc1cnn(-c2cccc(F)c2)c1C(C)C
",1.828,0.8857482294169999,3.164495118299607
"CC(C)(C)OC(=O)C1=C(C(=O)[O-])C[C@@H]([NH3+])C=C1
",-1.055,0.653786480368,4.5613133590536235
"COc1ccc(-c2nc(C)sc2C(=O)Nc2cccc3[nH]ccc23)cc1
",4.86072,0.520328392753,2.190140874079045
"COC(C)(C)CNC(=O)c1cccc2ccc(C)nc12
",2.69802,0.926563614796,2.273893138048781
"Cc1ccc(NC(=O)NC[C@@H]2CN(C3CC3)CCO2)cc1Cl
",2.63312,0.892379761672,2.6375599268654213
"O[C@H]1C[NH+](Cc2cc(F)ccc2F)C[C@H]1O
",-0.9149,0.645381328583,4.713154267536699
"Cc1ccc(-c2c(-c3cc(C)no3)cnn2CCNC(=O)Cc2ccccc2C)cn1
",3.88426,0.478892722173,2.6261320527813083
"O=C(NCCc1ccccc1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccc(F)cc2)=N1
",0.8045,0.653098780114,3.6755844583763637
"COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4)c32)cc(OC)c1OC
",2.3407,0.6563265640879999,3.245381310330776
"Cc1nn(C)c(Cl)c1COC(=O)c1cc(F)cc(F)c1
",3.01712,0.809731672164,2.2824029748786163
"CCNC(=O)C1CC[NH+]([C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1
",1.3367,0.7188939002179999,3.9114472209724287
"CC[NH+](c1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1)C(C)C
",2.4472,0.6977025166799999,3.638797380613963
"CC(=O)NCCNC(=O)Nc1cc(C(F)(F)F)ccc1F
",2.1021,0.59112665835,2.034754884168434
"Cc1cnc2c(S(=O)(=O)N(C)[C@H](C)CS(C)(=O)=O)cccc2c1
",1.59682,0.81943727868,3.0042829447759156
"O=C([O-])c1cc(-c2cccc(Cl)c2)oc1C(F)(F)F
",2.9823,0.8452899291150001,2.7789068620765534
"CCN1CCO[C@H](Cn2ccc([C@H](O)C3CC3)c2)C1
",1.6522,0.885872145501,3.625509142367128
"CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(C)n2)C1
",1.80532,0.795454699462,2.4563902948822243
"CCn1nccc1-c1cc(C(=O)[O-])n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1
",2.4206,0.50747045622,3.422991178243288
"CNc1snc(C)c1C(=O)O[C@@H](C)C(=O)N[C@H]1CCOc2ccccc21
",2.67852,0.7780725497669999,3.2717465903083784
"CCn1c(C)c(C(=O)Nc2nc[nH]n2)c2cc(OC)ccc21
",2.34862,0.7749088094359999,2.8016511487500324
"C[C@@H](CC#N)N(C)c1cc(Cl)nc(N)n1
",1.45058,0.79604599986,3.394196958954045
"C[C@@H]1CCN(C(=S)NCCCN2CCOCC2)[C@@H]2CCCC[C@H]12
",2.4838,0.626844242085,3.468551425719553
"N#Cc1cccc(Cl)c1N[C@@H]1c2ccccc2C[C@@H]1O
",3.28188,0.874613392486,3.1169136460559104
"Cc1ccc(CC[C@@H](O)Cc2nc3ccccc3o2)cc1
",3.67242,0.754819214559,2.4594420255255507
"C/C(=N\NC(=O)COc1ccccc1C)c1ccc(N)cc1
",2.49642,0.5049614546100001,1.9225856400651689
"O=C(CN1CC[NH+](CCc2ccccc2)CC1)Nc1ccccc1I
",1.6729,0.663135169046,3.080991594448508
"CN(Cc1ccccc1)C(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1
",5.6597,0.477802018831,2.8157691950254997
"OC[C@@]1(CCc2ccccc2)CCC[NH+](Cc2cnc(N3CCOCC3)s2)C1
",1.7699,0.74664500094,4.157428262504347
"Cc1ccc([C@@H](C)NC[C@@H](C)C[NH+]2CCCC2)cc1F
",2.09952,0.8183950292640001,4.333432038190091
"CN(C)C(=O)C[C@H](C[NH3+])N(C)CCc1cccs1
",0.3112,0.793094505712,3.6457244623743814
"CCc1ccc([C@@]2(O)CCSC2)cc1
",2.5735,0.8039495845460001,3.026565195073037
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(Br)c(C)c1
",1.86572,0.866440527728,2.976796420473635
"CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C
",2.8891,0.7578451725190001,4.368235887255526
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)cc1C
",4.03444,0.6514977348800001,2.1908915390227914
"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1
",4.9369,0.411169028948,2.0809974674430194
"COc1cccc([C@@H]2CN(C(=O)CSc3nc(C)n[nH]3)C[C@H]2C(=O)[O-])c1
",0.20592,0.736196591673,3.756693903269389
"CC(C)(C)c1ccc(C(=O)CSc2nncc3ccccc23)cc1
",4.9023,0.480162318761,2.187614478198164
"C[C@H](NC(=O)c1cc(Cl)sc1Cl)C(C)(C)C[NH+](C)C
",2.3439,0.8573325073610001,4.179065986186418
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3c(F)cccc3Cl)ccc21
",2.7744,0.692996333008,2.3395600574721165
"COc1cc(CN(C)C(=O)c2cc(F)c(F)c(F)c2)ccc1SC
",4.1066,0.574724004126,2.273743099848007
"Cc1cc(-c2nnc([S-])n2/N=C/c2c(O)ccc3ccccc23)[nH]n1
",2.62342,0.436731662268,3.3411723900227965
"CCCC(=O)NC(=S)Nc1ccc(I)c(C)n1
",2.60772,0.638663664854,2.505360561773667
"O=C(Nc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1nnc(-c2ccccc2)o1
",4.5559,0.33608433416100003,2.6347636975986792
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)COCc1ccccc1
",0.1901,0.788932592631,3.3420325876406416
"C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3[C@@H](O)CC[C@@]3(C)CC[C@H]12
",4.7801,0.645085096355,4.102910838109027
"C[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)NCC(F)(F)F
",4.7006,0.72548913354,2.7735171757676347
"C[C@@H](CNC(=O)NC[C@@](C)(O)c1ccco1)c1nc(-c2ccccc2)no1
",2.64,0.587125780103,3.4320125343070065
"COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)c1
",5.26124,0.367682784965,2.742432044033112
"O=C(c1ccc(-n2cccn2)cc1)N1CCC(OCc2ccc(F)cc2)CC1
",3.8328,0.655743576335,2.110827619709568
"CC(C)N(C[C@H](C)O)C(=O)Nc1cccc(-c2ncon2)c1
",2.3597,0.8852059646439999,3.091159341094767
"O=C([O-])c1oc2cccc3c2c1CCC3
",1.285,0.7060385610780001,2.917827930968496
"COCC[C@@H](C)NS(=O)(=O)c1cc(C)c(C)s1
",2.0682400000000003,0.869567731812,2.947200421990683
"CN[C@]1(C(=O)OC)CCC[C@@H]([NH+]2CCCOCC2)C1
",-0.6346,0.699488849438,5.0789704699786205
"COc1cccc(C(=O)NCc2ccc3c(c2)=C2CCCC[C@H]2[NH+]=3)c1
",0.4323,0.869562015629,3.5054063618905222
"CC(=O)NCc1ccc(C2=NN=C(NC3CCCCC3)SC2)cc1
",3.0519,0.871982943235,2.4776048919021054
"C=CCN(Cc1cccs1)C(=O)c1csc(-c2cccs2)n1
",4.7615,0.576267213188,2.522804126417526
"C[C@H]1CN(CCNC(=O)Cc2coc(-c3cccs3)n2)C[C@@H](C)O1
",2.171,0.868441651587,3.2342548757423266
"O=C1NC(=S)S/C1=C/c1ccc(OCCc2ccccc2)cc1
",3.7969,0.643041126987,2.0858906340530528
"COCc1cccc(CNC(=O)Nc2ccc(OC)nc2)c1
",2.5583,0.858047105839,1.9563299505933502
"O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1
",2.7596,0.763061801478,2.0933016275028984
"CCC[C@]1(C)CCCN(C(=O)NCCC2CC[NH+](C)CC2)C1
",1.913,0.804355094129,4.244546775500657
"CCC[NH2+][C@H](c1ccc(CC)s1)[C@]1(C)CCCO1
",2.8941,0.836371334228,4.638553452888823
"O=C(CCN(Cc1ccc(Br)cc1)C(=O)c1ccc(F)cc1)N1CCNCC1
",3.0525,0.7310338151960001,2.1476800446626623
"CNC(=O)NC(=O)CSc1nc(C)c(C)n1C1CCCCC1
",2.55284,0.833009797393,2.370209864122444
"Cn1nc2c(cc1=O)CN(C(=O)Nc1cncc3ccccc13)CC2
",1.9187,0.741017878987,2.5546089284843347
"COC(=O)CCC1CCN(C(=O)NCc2ncn(C)n2)CC1
",0.6899,0.822573539835,2.6199784440353917
"COc1ccc([C@@H]2CCC[NH+]2CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(OC)c1
",2.1141,0.630915762913,3.874373983573318
"Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](c1ccccc1)C1CC1
",2.13612,0.937617911964,4.148095496450062
"C[NH2+][C@@H](Cc1nc(C(C)(C)C)cs1)c1cccs1
",2.9791,0.907983222859,3.9429092661420424
"COc1ccc(-c2cnnn2-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
",3.9053,0.456336175117,2.161228357055535
"C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C(=O)NC3CC3)c1)CS2
",1.9713,0.8661977902949999,3.0760444020522195
"Cc1sc(C(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1
",0.98622,0.842514734941,2.8367189065835863
"Cc1csc(CCCCNC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)n1
",1.13902,0.666986038986,4.0506460870467365
"COCc1ccccc1C(=O)Nc1cccc(N2CCOC2=O)c1C
",3.3503199999999995,0.8893385583110001,2.1949821137497736
"CN(C)c1ccc(C(=O)NNC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
",1.7817,0.672796147661,2.1339586654728593
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)S[C@H]2NN=C(c3ccoc3C)N2c2ccccc2)c1C
",4.79516,0.480784593857,3.903193592059635
"COc1ncc(C2(O)CC[NH+](Cc3ccc(C)o3)CC2)c(OC)n1
",0.46172,0.843920196829,3.9831572383791594
"COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C
",4.97316,0.493335944072,2.1346131409973346
"C[C@H](NC(=O)c1ccccc1Cl)[C@H]1COc2ccccc2O1
",3.2983,0.928212868641,2.7657154241612343
"C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1
",2.4441,0.671092615608,4.118031734612838
"Cc1cccc2[nH]c(C[NH2+][C@@H](C)c3ccc(NC(=O)NC4CC4)cc3)nc12
",2.97982,0.536536495654,3.4013473144756623
"C[C@H](NC(=O)C[C@@H]1C[NH2+]CCO1)c1c(F)cccc1F
",0.4943,0.863099010808,4.074721598629651
"Cc1c(C[NH+](C(C)C)C2CCC2)cccc1[N+](=O)[O-]
",2.24902,0.655517925823,3.881941154715369
"CNS(=O)(=O)c1ccc(C)c(NC(=O)N2CC[C@@H](Nc3ccccc3)C2)c1
",2.62142,0.732116486542,2.5464772108950324
"O=C([O-])c1cc(Sc2nccn3cnnc23)ccn1
",0.034,0.6820247647050001,3.2994716008671747
"O=C(CN1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1)Nc1ccccc1C(F)(F)F
",4.5015,0.588948575414,2.257604819319013
"COCc1cc(NC(=O)C(=O)NCCc2ccc(Cl)cc2)ncn1
",1.5738,0.7798819113709999,2.2274262429040466
"NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)nc1
",2.228,0.876284954703,3.1722114597271016
"CC(=O)N(C)C1CCN(C(=O)N[C@@H](c2ccccc2F)C2CCCC2)CC1
",3.7093,0.8477731420810001,2.898896441664263
"Cc1nn(C2CCC2)c2cc(F)ccc12
",3.20882,0.686494653042,2.177968283639082
"O=C(c1ccc(O)cc1)C1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1
",3.0648,0.839192560228,2.630609506130161
"CCC(CC)C(=O)NCc1nc2ccccc2n1[C@@H](C)C(C)=O
",3.2387,0.839316291769,2.796148338398688
"CC1=CCC=C[C@H]1C(=O)N1CCC(n2cnc3ccccc32)CC1
",3.7222,0.7682921317360001,3.2084187320522326
"Cc1noc(C)c1[C@H](C)NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
",3.03864,0.773423359354,3.1261889828054534
"CCCCNC(=O)NC[C@H]1CN(CC(C)C)CCO1
",1.4425,0.696013616321,2.6660890246035294
"Cc1cc(C)cc(NCc2ccc(O)c3ncccc23)c1
",4.16934,0.7260847034450001,2.109112851201401
"Cc1c(Br)cc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1[N+](=O)[O-]
",3.39002,0.459156317706,3.381007462999474
"CC(C)(C)NC(=O)N1CCN(C(=O)Cc2cn3c(nc2=O)SCC3)CC1
",0.5438,0.773074254069,2.8561641048482755
"CC(=O)N1CCN(Cc2cc(NC[C@H](O)c3ccsc3)cc[nH+]2)CC1
",1.3718,0.8241322502840001,3.7956600763267705
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2cc(C)ccc21
",3.11282,0.740200752175,2.6602058559342048
"CCCCc1nc(C)c(C(=O)Nc2cccc(NS(C)(=O)=O)c2)s1
",3.41792,0.768745366805,2.166439796997011
"O=C(c1ccc(Cl)cc1F)N1CCN(Cn2nc3ccccn3c2=O)CC1
",1.704,0.689187815945,2.3625115762236355
"CCCN[C@]1(C#N)CCC[C@@H](OCC)C1
",2.22748,0.758442396154,3.5927977132509223
"O=c1[nH]c(-c2cccnc2)nc2c1C[NH+](Cc1ccc(Sc3ncn[nH]3)o1)CC2
",0.8354,0.454841421536,4.3431722858216215
"CCc1cccc(C)c1NC(=O)c1cc(OC)c(Br)c(OC)c1
",4.58942,0.791501436923,1.995181531215593
"O=C(NCc1cccnc1)C1CC[NH+](Cc2ccccc2Cl)CC1
",1.8463,0.874960075922,3.1407328039900184
"CC(C)CC[C@](C)(O)CNC(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O
",1.0118,0.692123853302,3.571924330946853
"Cc1nnc2n1CCC[C@@H]2NC(=O)N(C)CCOc1ccccc1
",2.14182,0.91534071911,2.8969425638725887
"Cc1ccc(C(C)C)c2c1[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)CCO2
",2.08262,0.91816859479,4.575480741047213
"C[C@H]1CCN(C(=O)NC2CCC([NH+]3CCCCC3)CC2)[C@H](C)C1
",2.1964,0.8056936932080001,4.44388248929896
"CCOC(=O)[C@@H](O)c1c(-c2ccc(Cl)cc2)nc2ccc(F)cn12
",3.3903,0.719561433897,2.8979820287555302
"O=C1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccccc1Br
",3.4229,0.812844623655,2.9086723505093506
"O=C(/C=C/c1ccccc1)N[C@H](c1ccccc1)C(F)(F)F
",4.1196,0.8138189052150001,2.492896651431177
"O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2cnco2)cc1
",4.9007,0.709596622378,1.9653189615823603
"C[S@](=O)c1ccc(C(=O)Nc2cccc(I)c2)cc1
",3.2809,0.8109388783179999,2.503987137811075
"COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl
",3.9786,0.8287457664839999,1.8035567310687897
"CC(C)CN(C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C1CC1
",1.131,0.787527417333,3.1925310494944488
"COc1cc(C)c(-c2csc(NC(=O)c3c(C(C)C)noc3C)n2)cc1C
",5.10766,0.634187644607,2.551256523168582
"CCCN(C/C(N)=N/O)C(=O)N1CCC[C@H](C)C1
",1.2967,0.347969822662,3.00445256284534
"Cc1nc(C(=O)N2CCC(Oc3ccc(C[NH+]4CCN(c5ccccc5F)CC4)cc3)CC2)cs1
",3.17932,0.56266322757,3.2637289949160246
"COc1ccc(CC(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1
",1.6085,0.8489657133390001,2.401324137652484
"COc1ccc(COCCOc2ccc(C#N)cc2)cc1
",3.16248,0.722087281821,1.7409303795746671
"COc1ccc(NC(=O)Cc2sc(C)nc2-c2cccs2)cc1Cl
",5.0232199999999985,0.649457941606,2.247350451048842
"O[C@H](CCCCl)Cc1nc2ccccc2s1
",3.2187,0.819787838353,2.7442866633245457
"C[C@H](Cc1ccc(Cl)cc1)[NH2+]C[C@H]1CCCCO1
",2.4035,0.8722142813529999,3.6803629029410336
"CC(C)C(=O)N1CCN(C(=O)N[C@@H]2CCSc3ccccc32)CC1
",2.7333,0.8903904099519999,2.7571625717419583
"Nc1cc(OCC(F)(F)F)ccc1S(N)(=O)=O
",0.8573,0.808470083334,2.3268204279944023
"CN(C)[C@@H](CNCc1csc(Br)c1)c1ccc(F)cc1
",4.0422,0.8090154568260001,2.7359070531239844
"[NH3+][C@@H](CSC[C@@H](O)CO)c1ccc2c(c1)OCCCO2
",0.2173,0.716654805132,3.8722310549627914
"CC1CCC2(CC1)NC(=O)N(CC(=O)N1C[C@@H](C)C[C@H](C)C1)C2=O
",1.9916,0.788823799842,3.6395149548708683
"Cc1occc1-c1cc(N)n(-c2ccc(Br)cc2)n1
",3.78542,0.758562598868,2.397761764037337
"CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C
",2.9233,0.731463412271,4.660934821061701
"O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)[C@H]1CC(=O)N1CCN(CCO)CC1
",-0.2365,0.577940821884,3.820463132305544
"O=C(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc(N2CCCC2)nn1
",2.4338,0.574581721023,2.4815330789451977
"N#Cc1ccc(OC2CCC(NC(=O)c3ccnc(C4CC4)n3)CC2)nc1
",2.74068,0.871902982432,2.6764999263350635
"Cc1cc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)no1
",3.0547,0.933838238906,2.3155179725713726
"O=C(NC[C@H]1CCC[NH+](Cc2cc[nH]c2)C1)c1ccccc1
",1.2396,0.77319877977,4.0962779938991885
"CC(C)[C@@H](C)N(C1CC1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
",2.2877,0.794332754635,2.8834231892397177
"CCN(CC)C(=O)[C@@H]1CSCN1C(=O)c1ccnc2ccccc12
",2.6183,0.853657450183,2.848842435995349
"C[C@H](C(N)=O)N1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)CC1
",0.5883,0.790732808467,3.2968984673278796
"COc1ccc(Cl)c(NC(=O)c2ccccc2S(C)(=O)=O)c1
",3.0044,0.919251795443,1.7828702802636798
"CC[NH+]1CCN([C@H](C)CNC(=O)C(=O)Nc2ccc3c(c2)CCC3)CC1
",-0.1611,0.6608127580390001,3.773175803626263
"CC(C)CCN1CC(=O)N2C[C@@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O
",0.8461,0.76219975598,4.489938653465424
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cc(C(C)(C)C)nn1C
",2.5693,0.678940892781,3.1575064939568884
"CC(C)[NH2+]Cc1cncc(N2Cc3ccccc3C2)n1
",1.4686,0.923035411315,3.2414134081235337
"COc1cccc(CNC(=O)c2cccc(N3CCCC3=O)c2)c1O
",2.4576,0.8758012987100001,2.0213610953315713
"Cc1ccc(NC(=O)ON=C2CCCCC2)cc1[N+](=O)[O-]
",3.77182,0.505268400707,2.4332696960514646
"O=C(N[C@@H]1CCOc2ccccc21)c1ccccc1OCc1ccccc1
",4.5192,0.6966863606229999,2.3236857635266097
"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C(=O)NC1CCCCC1
",3.25452,0.771417509068,2.108895762773667
"Cc1ccc(NC(=O)[C@H](Sc2ccc(C)cn2)c2ccccc2)cc1
",5.17054,0.622019781174,2.388640845557539
"Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N(C)Cc1ccc(Cl)cc1
",3.99742,0.784001234278,2.1035278849149446
"O=C(CN[C@H]1CCc2cc(Cl)ccc21)NC1CCCCC1
",3.3658,0.8782532423720001,2.5860094908471147
"CC(=O)Nc1cccc(NC(=O)COc2cccc3c2CCC[C@@H]3O)c1
",3.0322,0.761566583928,2.5256560531065126
"O=C(COC(=O)C1=NCC(Cl)=C1)Nc1ccccc1N1CCCC1=O
",1.8724,0.816004244375,2.780307790889536
"Cc1cccc(CC(=O)NC2=NCCS2)c1
",1.75652,0.8531140348,2.2314197128065256
"Cn1ncc2c(=O)n(Cc3cnoc3-c3ccc(Cl)cc3)nnc21
",1.8817,0.567773424671,2.7119726033211204
"CCn1/c(=N/C(=O)Cn2cccn2)[nH]c2ccc(Br)cc21
",2.0758,0.790873092791,3.0595843896629384
"CC/C(=C\c1ccn(CC)c1)CO
",2.2937,0.754710439789,3.0365743653934407
"COc1ccc(-c2nc(SCC(=O)Nc3cccc4ccccc34)sc2N)cc1
",5.2849,0.399398530349,2.150896240202544
"Cc1n[nH]c(SCCC(=O)NCc2ccc(N(C)C)cc2C)n1
",2.28614,0.762002188901,2.6914332825892195
"CCOc1ccccc1NC(=O)CSCCO
",1.7493,0.734241192797,1.8598704279944036
"CC(=O)N1CCC(CCC(=O)NNc2sc3ccccc3[n+]2C)CC1
",2.2076,0.635637058209,2.8398677042156457
"COc1ccc(CC(=O)NCCOc2cccc(C)c2)cc1F
",2.88042,0.792623644023,1.8075918439797505
"COc1ccc([C@H](C)[NH2+]C[C@@]2(C)CCCO2)c(O)c1
",1.5943,0.858313745873,4.1473489101465155
"C[C@](O)(CNCc1cnc(-c2cccnc2)s1)CN1CCOCC1
",1.3779,0.796131514901,3.118139830953334
"COc1ccccc1OCCNC(=O)N[C@@H]1CCSc2ccccc21
",3.6103,0.755012766889,2.5736569414479504
"CC(C)[C@H]([NH3+])CNC(=O)c1cc(C(F)(F)F)ccc1F
",1.8408,0.82321541198,3.22109549352973
"C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3o2)C1
",4.0778,0.7617736488779999,3.032741620545496
"CC[NH+]1CCN(CC(=O)N2CCCCCC2)CC1
",-0.3906,0.770313988524,3.3855728224416186
"C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]
",0.6386,0.5614881167710001,4.708839488925426
"C[C@H]1CN(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)C[C@@H]1C
",3.1843,0.782156924432,3.1981647360844345
"CC(C)COC(=O)Nc1cccc(NC(=O)c2ccc(-c3cnco3)cc2)c1
",4.7984,0.6134530393509999,2.1746263908165098
"C[C@H]1CCC[NH+](CCCNC(=O)N(C)Cc2cccc(Cl)c2)C1
",2.1863,0.768793269468,4.071559025070881
"C[C@H](CNC(=O)N(C)[C@H]1CCc2ccccc21)Cc1cccs1
",4.2556,0.838478305511,3.1666230487395195
"O=C1c2ccccc2C(=O)c2c(NC(=O)c3c(F)cccc3F)cccc21
",3.9925,0.5651059147899999,2.036152075198346
"O=C(CN1CCN(C(=O)Cc2ccccc2F)CC1)NC(=O)NC1CCCC1
",1.2808,0.8028397632950001,2.1086927369703563
"CCc1ccc(N2CC[NH+](CCn3cnc4ccccc4c3=O)CC2)cc1
",1.364,0.7524986243690001,3.117484871283008
"C/C(CC(=O)NN1CC[NH+](C)CC1)=N\N1CC[NH+](C)CC1
",-3.5558,0.47701347518,5.302594076755508
"O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc(Cn2nc3ccccn3c2=O)c1
",3.6346,0.433260342258,2.3960958530904275
"CC(C)N[C@]1(C#N)CC[C@@H](N2CCn3cnnc3C2)C1
",0.90658,0.9001884486239999,4.0242521075943705
"Cc1cc(NC(=O)NC[C@H]2CC[NH+](C3CCCC3)C2)ccc1Br
",2.72642,0.7344498094059999,4.153385985802457
"Cc1cc(Cl)cc(C)c1C[NH+]1CC[C@H](S(=O)(=O)NC2CC2)C1
",1.19584,0.853984534111,4.413943556029368
"CN1CCC([NH+]2CCC(CN(Cc3ccncc3)C(=O)[C@@H]3CC=CCC3)CC2)CC1
",2.1556,0.732099709611,4.128812593168039
"CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1N
",1.8224,0.608065109229,2.3259242106968667
"CCO[C@H](C)c1nc(CN2CC[NH+](Cc3cc(C)oc3C)CC2)cs1
",2.35114,0.819807050444,4.280724404604126
"CCCCN(C(=O)c1ccc(F)cc1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C
",2.4013,0.8863602032469999,4.994660788211373
"Cc1nc([S-])sc1CC(=O)NC[C@@H]1CCCc2ccccc21
",3.13612,0.863601841785,3.415087966567654
"C[C@H](OC(=O)C1CCC(NC(=O)CC2CCCC2)CC1)c1ccccn1
",3.9411,0.755668364968,2.8313054834599427
"CC[N+](C)(CC)CC(=O)OC[C@H]1[C@@H](C)C=C(C)C[C@@H]1C
",3.2544,0.417625244905,4.216000311685888
"C=CC[NH+](CC(=O)N1CCC[C@H](C(F)(F)F)C1)Cc1cccs1
",2.1199,0.7866649093529999,4.370858385277981
"Cn1cc([C@@H]2C[C@H]2C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)cn1
",1.1231,0.798871819317,3.3646657296637112
"C[C@@H]1C(=O)N(CC(=O)Nc2ccc(F)cc2F)C(=O)N1c1ccc(F)cc1
",2.8997,0.826498806495,2.5924080348363816
"C[NH2+]Cc1cc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2)c(C)cc1C
",1.27314,0.920910185405,4.0602170060879645
"O=C1C[NH2+]CCN1CCSc1ccccc1
",0.1843,0.777988039532,3.3520335817313107
"N#Cc1ccc(N2CCN(Cc3cc(F)c(O)c(F)c3)CC2)c(F)c1
",3.00338,0.917712682888,2.295465741671149
"CCn1c([C@@H](C)NCc2cccc(F)c2F)nc2ccccc21
",4.1852,0.735050712128,2.5761843823547306
"CC[C@H]1CCCCN1C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
",5.2898,0.497522473973,2.6726266036075828
"Cc1ccc(S(=O)(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
",1.54502,0.549580007735,2.18761172411622
"O=C(C[C@@H](O)c1ccc(Cl)cc1)N1CCC(CN2CCOCC2)CC1
",2.3343,0.8696563756569999,2.6559023840190767
"O=C(Nc1ccccc1F)c1ccccc1OC(F)F
",3.6794,0.902724456278,1.6959946415452831
"O=[N+]([O-])c1cccc(OC[C@H]2CSc3ccccc32)c1
",3.8631,0.612355911853,2.799896319891697
"CC(C)c1cccc(C(C)C)c1NC(=O)c1cc(C(N)=O)cn1C
",3.6231,0.856921530403,2.3274443424515567
"O=C([O-])C[C@H](NC(=O)OCc1ccccc1)c1ccc(Cl)cc1
",2.4475,0.8805853156290001,2.6387498261417117
"Cc1cccc([C@H]2C[NH2+]CC[C@]23CCCC[C@@H]3C)c1
",3.24222,0.7834890314890001,4.771872841597278
"CC(C)OCCOC(=O)c1cc(N2CCNC2=O)c(F)cc1F
",2.0762,0.643942424196,2.553581531215592
"CC(=O)N[C@H](C(=O)NCCc1c(C)[nH]c2ccccc12)C1CCCC1
",2.82992,0.7505276145980001,2.74537510882948
"CCCCCOC(=O)[C@H]1CC[NH2+][C@@H]1C
",0.6916,0.5331773535509999,4.236263861457823
"COc1ccc2c(CCNC(=S)Nc3ccccc3C)c[nH]c2c1
",4.01402,0.592865059145,2.0191752789064084
"C[C@@H]1CCC[C@@H]([C@H](O)C(C)(C)N2CCOCC2)C1
",2.2844,0.841169935816,3.715912644753709
"C[C@@H]1CN(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])C[C@H]1C
",0.9826,0.777919713642,3.962858318877674
"Cc1noc([C@H]2CCCN(C(=O)COc3ccccc3F)C2)n1
",2.30212,0.866165407326,2.6457218648722147
"CN(C)c1nc(N)nc(CN2CC[C@H](c3cccc(F)c3)C2)n1
",1.6484,0.932372442082,2.8540724296920086
"COc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)cc(OC)c1C
",4.18302,0.721413815068,2.208389818529275
"C[NH2+]Cc1noc(C[C@H](C)COC)n1
",-0.4122,0.7029939451430001,4.225326851877768
"CCOc1ccc(-n2c(O)nc(O)c([C@H]3c4[nH]c5ccccc5c4CC[NH+]3CC)c2=O)cc1
",2.074,0.3766348976560001,4.154846743422398
"CCCNC(=O)c1ccc(NC(=O)N[C@H](C)Cc2cccs2)cc1
",3.6406,0.698071309085,2.3960324812442177
"COc1cc(CN(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1
",3.384,0.761668425514,3.1897777420340443
"O=C1c2ccccc2N[C@@H](c2cnn(-c3ccccc3)c2)N1Cc1ccccc1
",4.6389999999999985,0.536294002119,2.680959226787632
"O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccccc1O
",2.585,0.687871197018,2.493902585214645
"Cc1cc(=O)c2cc(Br)ccc2n1CC(=O)Nc1ccccc1
",3.71112,0.741843076146,1.9349402463466152
"C[C@H]([NH2+]CCC(=O)NC1CC1)[C@@H]1CCCO1
",-0.214,0.6811688666940001,4.1686732895755565
"CCN(CC)C(=O)c1cccc(NC(=O)Cc2ccccc2OC)c1
",3.3584,0.8248471218260001,1.8077013460667537
"Cn1ncnc1CCNC(=O)N[C@H]1CCCC[C@@H]1C(C)(C)C
",2.2617,0.897932529755,3.3103613618301235
"CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1
",3.5651,0.572180427179,2.7537037437619567
"CCCn1nc(C(=O)Nc2ccc(Br)cc2)ccc1=O
",2.6681,0.929994797526,1.9071905206661623
"O=C(NCCNC(=O)c1ccccc1)N[C@H]1c2ccccc2C[C@@H]1O
",1.3739,0.627024961942,2.7463595119423285
"O=C(c1ccco1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
",4.4095,0.510389791898,2.4530368740790447
"Cc1cc(Br)cc(C)c1O[C@@H](C)C(=O)Nc1cccc(C(=O)NC[C@H]2CCCO2)c1
",4.38074,0.597029816322,2.942071594218163
"CCc1noc(CC)c1CNC(=O)[C@@H](C)Oc1ccc(C)cc1
",3.19152,0.839239591174,2.8195603919701164
"Cc1cc(C(F)(F)F)c(C#N)c(SCCN2C(=O)CNC2=O)n1
",1.9244,0.670071248081,2.8256804677629166
"c1cnc(N2CCN(c3ccc4nnnn4n3)CC2)cn1
",-0.3641,0.652491888558,2.58087438966294
"CCC[C@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CCO1
",2.6482,0.8104273052069999,2.928864858905482
"C[C@H]1CO[C@H](C)CN1C(=O)c1ccncc1I
",1.9356,0.7344376214839999,3.3962295630072252
"NC(=O)C[NH+](CCC1CCCCC1)Cc1cnc2ncccn12
",0.5699,0.7988345532,4.1239227520447415
"CCOCc1ccc(NC(=O)C(=O)N[C@H](C)[C@H]2CCCO2)cc1
",1.8453,0.789525171383,2.9105824570235437
"CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc3ccn(C)c3c1)CC[NH+]2C
",1.2798,0.8943896632799999,4.732761759072517
"C[C@@H](CC(=O)N1CCOCC1)[NH2+]CCc1cc2ccccc2[nH]1
",0.9112,0.844572783856,3.53658957179216
"CCOCC(=O)NCc1sccc1CC
",1.9632,0.810955711217,2.455943008913806
"COC(=O)CSc1cc(OC)ccc1N
",1.5425,0.484528079514,2.0652486910365635
"Cc1ccc(NC(=O)[C@H]2SCCc3sccc32)cc1OC(F)F
",4.62702,0.830657875713,3.202501305431654
"COc1ccc2[nH]cc(CC(=O)NC[C@H](C)Sc3ccccc3)c2c1
",4.016,0.6078350993020001,2.6548119994036927
"CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)CC2)C(=O)N(C)CC
",5.1102,0.476743846408,3.0766343126772044
"CC(=O)[C@H](c1nc([C@]2(C)CCCO2)no1)C(C)C
",2.4238,0.822933682288,3.9373914804075216
"CC(C)[C@H]([NH2+]C1CCN(c2cccc(F)c2)CC1)c1cccnc1
",3.1502,0.901862121293,3.5412161424679054
"O=C(CC[C@@H]1CCCOC1)NC1(c2ccc(F)cc2F)CCOCC1
",3.2935,0.868395169897,3.1436081532498465
"CC1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
",2.8943,0.666759849345,2.4536950973706717
"CCCNC(=O)C[NH+]1CCC(NC(=O)[C@H](C)c2ccsc2)CC1
",0.5413,0.6928419718809999,4.120797400106211
"Cc1cccnc1NC(=S)Nc1ccccc1Cl
",3.85232,0.791849728645,1.8847140685258503
"O=C(CC[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1
",2.5499,0.693862299526,3.422375979568397
"CC1(C)CCC[C@]1(O)[C@H]1Cc2ccccc2N1
",2.9644,0.771053558636,3.5362710114523965
"COc1ccc(C(=O)CCC(=O)N2C[C@@H](C)CC[C@H]2C)cc1
",3.3051,0.77034873743,2.707141185285357
"O=C(c1c[nH]c2ccccc12)[C@@H](Sc1ncnc2sccc12)c1ccccc1
",5.8889,0.223545147828,2.8738618667405014
"C[C@@H](CC(=O)NCc1cccnc1-n1cccn1)Cc1cccc(F)c1
",3.2915,0.697565852112,2.7739122526907116
"O=C(NCCC[NH+]1CCCCC1)N1CCO[C@H](c2ccccc2)C1
",1.2284,0.8064252397660001,3.814447250857373
"O[C@H]([C@@H]1CCOC2(CCCC2)C1)[C@@H]1CSCCS1
",2.9353,0.838247047386,4.91668051683417
"O=C(NCc1cccc(C(=O)NC[C@H]2CCCO2)c1)Nc1ccc(F)c(F)c1
",3.1953,0.699436735571,2.4775196540435602
"COc1cc(C)ccc1OCC(=O)N1CCN(c2ccc(O)cc2)CC1
",2.43682,0.8913683837809999,1.8861186786528477
"Cc1noc(C)c1[C@H]1CCCN1S(=O)(=O)c1ccc(CC(C)C)cc1
",4.01574,0.777140466614,2.793031230172925
"C[NH2+][C@H](C)c1ccc(N2CCSCC2)cc1O
",1.1996,0.860585590249,3.766253306606069
"COC(=O)c1cnc2nc(-c3cccc(Cl)c3)nn2c1C
",2.53972,0.679201057113,2.247325237120565
"CCOc1ccccc1CCNC(=O)N(C)Cc1sccc1C
",3.83932,0.8105794748890001,2.1764320806661424
"O=C(c1c[nH]c2ccccc12)[C@H](NC[C@@H]1CCCO1)c1ccccc1
",3.8605,0.6516532678329999,2.9278413726491888
"CCCN[C@@H](c1csc2ccccc12)C(F)(F)C(F)F
",4.8424,0.7199898295630001,3.278090474702404
"CSc1ccc(C(=O)Nc2ccc(CC(N)=S)cc2)cc1
",3.4894,0.640204077132,1.8858467495064843
"CC(C)(C)SCC(=O)Nc1ccccc1F
",3.2959,0.864215315321,1.900952410947616
"N#Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
",3.31918,0.536976630855,2.10390137916478
"COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](OC)[C@]12C
",5.1405,0.476682767863,4.740841409939304
"N#CC1=C(N)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl
",2.72778,0.831325030826,3.025260120295465
"CC(C)Cn1c(/C=N/NC(=O)CNC(=O)c2ccccc2)nc2ccccc21
",2.5724,0.488781818685,2.2439298523549702
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O
",0.9658,0.834744152077,2.599535415667127
"CC1(C)CCC[C@@]2(O[C@H]2c2ccc(Cl)cc2)C1=O
",3.9293,0.6953531903039999,3.8530522342154216
"Cc1ccccc1N1C(=O)C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C1=O
",2.16452,0.8490070435770001,3.623357435124245
"CSC[C@H](C)N(C)C(=O)N[C@@H]1CCCn2c(C)nnc21
",1.81432,0.926849337546,3.777647602625655
"CC(=O)N1CCC(CCC(=O)Nc2cccc(OC3CCCC3)c2)CC1
",3.9852,0.807268488536,2.118982720232893
"N#CC1=C2c3ccccc3S[C@H]2C(=O)n2c1nc1ccccc12
",3.59878,0.619848478897,3.2283287221939965
"CCN(Cc1ccc(C(=O)N(C)C)cc1)c1ncnc2sc(C)cc12
",3.72802,0.6804975965960001,2.4297398076052144
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)N[C@@H](c2ccc(F)cc2)C2CCC2)CC1
",3.1767,0.8686737033149999,3.1771450267536623
"COc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1Cl
",3.2724,0.592674547724,2.11180807972014
"COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC
",2.91442,0.711358516944,2.070762200533109
"Cc1c(C[NH+](C)Cc2cccc(OC(C)C)c2)cc(C#N)n1C
",2.2073,0.8909460074400001,3.90965603070638
"CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)o2)cc1
",6.04102,0.191816634683,2.4197310105537633
"CCCn1c(C)nn(CN2CC[C@](F)(C(=O)OC)C2)c1=S
",1.67701,0.6159094888750001,3.667243857343431
"CN(Cc1c[nH]nc1-c1c(F)cccc1F)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",3.1425,0.8497676077399999,3.7932146883062714
"CCCC[C@H](CC)C(=O)N1CCCC[C@@H]1[C@@H]1CCCC1=O
",3.9531,0.7178372542199999,3.3346317700935733
"CC1=CC(C)=N[C@@H]1C(=O)N1CCC[C@H](C(=O)NCc2ccc(N(C)C)cc2)C1
",2.3968,0.850756940616,3.4411138973514266
"COc1ccc(NC(=[NH2+])Nc2nc(=O)cc(C)[nH]2)c(OC)c1
",-0.26538,0.472451018744,2.8554290318399715
"CC(C)COCCC(=O)NC1CCN(S(C)(=O)=O)CC1
",0.5893,0.711753103626,2.251485026160669
"CN(Cc1ccccc1)c1ncnc(NNC(=O)c2ccccc2Cl)c1N
",3.1055,0.559539568129,2.2316006871127474
"Cc1noc(C)c1[C@H](C)NC(=O)CNC(=O)OC(C)(C)C
",1.99334,0.890739245116,2.8506415165263537
"Cc1ccc(-c2csc(=O)n2CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1
",3.85122,0.358183581332,2.642690504937743
"C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)[O-]
",2.6306,0.678042748124,2.943604072383545
"CC(C)(C)N(CC(=O)[O-])C(=O)NC[C@H]1CCOC1
",-0.4171,0.7694238615729999,3.5748040738343505
"C[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(OC2CCCC2)c1
",2.4711,0.83904010912,2.8596892632253965
"C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CCOC[C@H]2CCCO2)C1=O
",2.3954,0.633655419199,3.261487842152424
"Cc1cccn2cc(C[S@@](=O)[C@@H](C)c3ccc(C(F)(F)F)cc3)nc12
",4.67142,0.6425643905699999,3.530772304584469
"O=C1/C(=C/c2cc3ccccc3o2)Oc2c1ccc(O)c2CN1CCOCC1
",3.5868,0.6861735635519999,2.621179964925327
"Cc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)c2n[nH]c(=O)[nH]2)cc1
",1.21922,0.695933289784,3.0399512595247615
"COc1ccc(C[NH2+]CCCc2cn[nH]c2C)cc1O
",1.12852,0.672153343486,3.342450208346904
"CC(C)CN1C(=O)CC(=O)N[C@@H]1SCC(=O)NC(=O)NC1CCCC1
",0.7761,0.6088446789649999,3.3242399258250983
"O=C(Nc1nncs1)c1cc(Cl)ccc1[N+](=O)[O-]
",2.352,0.689534704627,2.2363320413765315
"CCn1cnnc1CNC(=O)[C@H](C)OCc1ccccc1
",1.5195,0.8463633004309999,2.6472851528899906
"Cc1ccc(-n2cc(-c3ccc(Br)cc3)[nH]c2=O)cc1Cl
",4.55692,0.680712557481,2.233873346638166
"O=C(/C=C/c1nccs1)NCC(=O)Nc1ccc(Br)cc1
",2.6737,0.796516033248,2.290072851201401
"N#Cc1cc(Cl)nc(-c2ccccc2)n1
",2.66868,0.684855655079,2.1813027073549005
"CCN1CCN(C(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)CC1
",2.9610000000000003,0.601317267543,2.4348838908165096
"C[NH2+][C@@]1(CO)CC[C@@H](Oc2cccc(C(C)C)c2)C1
",1.6656,0.8565030153380001,4.035775034965094
"CCN(CC)c1ccc(/C=N\NC(=O)c2ccc(NC(C)=O)cc2)c(O)c1
",2.9607,0.51234609539,2.242679192607252
"OC1(Cc2cc(F)cc(Br)c2)CCCC1
",3.4358,0.856545293679,2.403294657265455
"O=C(Nc1cccc(Br)c1)c1cc(-c2cccnc2)nc2ccccc12
",5.3116,0.486137432865,1.9120007445243896
"CCC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cn3CC)CC1
",2.7616,0.571286135973,3.474294222655645
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1F
",1.4395,0.91547726744,3.128084729432235
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1c1c(F)cc(Br)cc1F
",2.4534,0.772729149382,3.3269491634043336
"CC(C)CO[C@@H]1CCC[C@H](O)C1
",1.9625,0.7087431926700001,3.0717849770336634
"O=C(Nc1ccccc1O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1
",3.1463,0.799209908535,2.422340832058873
"CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
",2.7899,0.671864791946,2.0527168898810477
"C[C@H](OCC(F)(F)F)C(=O)OCc1cc2ccccc2nc1Cl
",3.8988,0.5877721980430001,2.847807679058029
"COc1ccc([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3Oc3ncn4nc(C)nc4c32)cc1
",4.87474,0.359700132029,3.2712532661150497
"Cc1cccnc1C[NH+]1CCC[C@H](C(=O)N(C)C)C1
",0.27312,0.869256739296,4.373422640190058
"CCc1cccc(OCC[NH+]2CCC(C(=O)N3CCOCC3)CC2)c1
",0.7815,0.8407555098039999,3.246942490128172
"CCOC(=O)[C@H](C)NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",2.295,0.506824789617,2.581282074662424
"CC(C)N(C)S(=O)(=O)N[C@@H]1CC[NH2+]C1
",-1.5033,0.6435595108259999,4.627661827089668
"COCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1
",0.10978,0.447008439556,2.5861216045170496
"Cc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1
",4.82152,0.693747509677,3.098229890294041
"C[C@@H](CC(=O)NCCc1nc2ccc(F)cc2[nH]1)c1cccc(F)c1
",3.6936,0.697232341417,2.667327654874983
"CCn1c(C(=O)NCCCc2c(C)noc2C)cc2ccccc21
",3.62864,0.685861127453,2.2625099533112856
"[NH3+]CCc1ccccc1N1CC[NH+]2CCC[C@@H]2C1
",-0.6617,0.762127974533,5.0596892677953385
"CCCCOc1ccc(NC(=O)N/N=C/c2cccnc2)cc1
",3.4161,0.457633183737,2.017624962411261
"Cc1ncc([C@H](C)NC[C@@H](O)c2ccncc2)s1
",2.2307200000000003,0.870452041163,3.2660575252870117
"O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(Cc2ccncc2)CC1
",4.4125,0.360258453535,2.467849790062012
"COc1ccccc1C1(CNS(=O)(=O)N(C)C)CCOCC1
",1.1394,0.8610744353409999,2.5196257531514483
"CC[C@H]1CCC[C@@H](NC(=O)N[C@@H](C)c2cccc(S(=O)(=O)NC)c2)C1
",2.9237,0.715989859279,3.1576199198213803
"COc1ccc(/C=C2\SC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC
",4.56154,0.707017033137,2.1337333356175066
"CCOc1ccccc1N1CCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1
",1.6212,0.8608470578640001,3.4833762526907117
"Cc1cc(F)ccc1CC[NH2+]CC1CC1
",1.65002,0.714531017591,3.3396210308918284
"O=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N(C[C@H]1CCOC1)C1CC1
",3.1704,0.839807072588,3.4238147936324705
"Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(N2CCC[C@@H]2C(=O)[O-])n1
",0.92302,0.826907200718,3.5042877912588963
"Cc1ccoc1C(=O)OCCCn1nnc(-c2ccccc2)n1
",2.48862,0.5129621961159999,2.3589739865214803
"COc1cccc([C@H](Br)[C@@H](C)c2ccncc2)c1OC
",4.3385,0.7295981986839999,3.0114581370911893
"O=C(c1nc2ccccn2c1-c1ccsc1)N1CCCC1
",3.2988,0.7149920971029999,2.4477614864371304
"O=C(CNc1ccc(-c2nnnn2C2CC2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
",4.7112,0.386846111519,3.1181117038444324
"O=C(Nc1cccc(CC(F)(F)F)c1)c1cc2c([nH]c1=O)CCCC2
",3.6108,0.8657036863709999,2.411809038374445
"COc1cccc(C(=O)N2[C@@H](C(=O)[O-])CS[C@@H]2c2ccccc2Cl)c1
",2.3549,0.819594315367,3.2577415449093614
"Cc1ccc(CC(=O)N(Cc2ccco2)c2ccccn2)cc1
",3.75892,0.699673375199,2.0950683608039142
"Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1
",4.84772,0.644086869287,2.2411303099372386
"Nc1ccc2nc(Cn3ccsc3=O)oc2c1
",1.6815,0.704738283397,2.721673175247149
"O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CS[C@H]2c3ccccc3C(=O)N12
",3.7937,0.8346523903149999,3.055517132340549
"CC1CCC(O)(CNC(=O)c2ccc(Br)nc2)CC1
",2.5151,0.8376397124889999,2.487364183002022
"O[C@@H]1[C@H](OCc2ccccc2)OC[C@@H](O)[C@H]1O
",-0.3578,0.696684438836,3.1402519724596587
"CC[NH2+][C@H](CSC1CCCC1)[C@H]1CCOC2(CCCC2)C1
",3.3535,0.798452997405,4.886827982005553
"c1cncc(CNc2cc(-c3nccc4occc34)c3cc[nH]c3n2)c1
",4.3782,0.485554161225,2.732237181771353
"CCn1ncc2c(C(=O)N3C[C@@H](CO)OC[C@@H]3C)cc(-c3ccccc3)nc21
",2.34,0.752300939599,3.255313512736042
"CCCC(=O)NCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2
",2.8625,0.6222405776259999,2.203022573852248
"Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)[O-])c1)C2=O
",1.7073200000000002,0.67206456509,2.5752490383744444
"CNC(=O)[C@@H](C)NC(=O)Nc1cc(-c2ccco2)ccc1F
",2.3417,0.811347410898,2.6009510182700506
"CCCSc1nc2n(n1)[C@H](c1ccc(OC(C)C)cc1)C(C(N)=O)=C(C)N2
",3.3416,0.694644353193,3.3510019558343034
"CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]([NH3+])CCO
",0.7689,0.798644034087,3.732234278680679
"O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccco1
",2.5323,0.372683992876,2.6538851588937096
"C[C@H]1CN(C(=O)Nc2cccc(C(N)=O)c2)C[C@H](C)O1
",1.4266,0.865961953317,2.7263317984298503
"O=C(NCC1(C2CC2)CC1)N1CCC(OCc2ccc(F)cc2)CC1
",3.7065,0.829294388036,2.494774746469167
"Cc1noc(CCCC(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)n1
",2.4738,0.796498747495,2.622112944086544
"CCc1ccccc1NC(=O)N1CCC(n2c(CC(C)C)nc3cccnc32)CC1
",5.0612,0.618932873696,2.4175105264770096
"Cc1ccc(NC(=O)NC[C@H]2CN(C3CC3)CCO2)s1
",2.04122,0.897764746662,3.0365621861488528
"Cc1cc(C)n2c(CN3CCN(CC4CCCC4)C(=O)C3)cnc2n1
",2.18054,0.85795782457,2.804851236176644
"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCCSCC1
",3.9396,0.882095912543,2.7628105375053758
"Cc1ccccc1CNC(=O)C[NH+]1[C@@H](C)CCC[C@@H]1C
",1.45702,0.8653575181659999,3.9687836865417383
"COC(=O)C1(NC(=O)Cc2c(C)nc3ccccc3c2C)CCCC1
",2.99614,0.860016120924,2.3765765109019164
"Cc1noc(COC(=O)c2cnn(-c3cccc(Cl)c3)c2)n1
",2.57412,0.6858688099160001,2.332373906637306
"CCOC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1
",-0.5729,0.640956217644,4.105960622591428
"O=C(NC[C@@H]1CC[NH+](CC(F)(F)F)C1)C1CCC(c2ccccc2)CC1
",2.5437,0.820284143855,3.9693056966222784
"C[C@H]([NH2+]C/C=C/c1ccc(C#N)cc1)c1cccc(-n2cncn2)c1
",2.47678,0.753978055218,3.6144893966639673
"COc1ccc(C(=O)C(=O)OCc2nc3ccccc3s2)cc1
",3.2310000000000003,0.40240757477,2.038889423323484
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)NCc1ccc([S@](C)=O)cc1
",3.0629,0.770097926707,4.123425088334207
"COc1ccc(C2(C(=O)OCC(=O)NC3CC3)CCCC2)cc1
",2.3288,0.8190065244149999,2.138676814393952
"COc1ccc2c(c1)nc(CN1CCN(c3cc(C)ccc3C)CC1)n2C
",3.52094,0.692910334585,2.1180622255742847
"CN(C[C@@H](O)C1CC1)C(=O)Nc1nc(-c2ccccc2)ns1
",2.4397,0.8871133328659999,2.984390447957232
"O=C(COC(=O)c1cc(Cl)c[nH]1)Nc1ccccc1N1CCCC1=O
",2.5904,0.798523928847,2.2976094160249634
"O=C([O-])Cc1cccnc1Cl
",0.0274,0.6053277427699999,2.9270526439895375
"Cc1cccc(C)c1NC(=O)O[C@H]1CCCC[C@@H]1C
",4.43064,0.818094957413,2.7520458622510184
"COc1ccc([C@H](NC(=O)c2ccccc2F)c2ccc(OC)c(OC)c2)cc1
",4.3709,0.618173215028,2.3153773733036243
"CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cn1)C(N)=O
",0.9116,0.593423320586,2.7646065758368383
"COc1ccccc1-n1nnnc1SCC[C@H]1CCCC[NH+]1C
",1.2203,0.814914538333,4.059085850117247
"Cc1ccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1
",2.68532,0.63456919517,2.2423083189870123
"CC(C)(C)c1n[nH]cc1CN(CCc1ccccc1)[C@@H]1CCOC1
",3.5408,0.861321589558,3.3031265103608813
"CCC(CC)C(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1
",4.2598,0.8402488490539999,1.985075643309813
"NOC(=O)/C=C/c1c[nH]c2ccccc12
",1.598,0.578772916876,2.400693405029319
"C/C(=C/c1ccc(OC(F)F)c(F)c1)c1nc2sccc2c(=O)[nH]1
",4.2856,0.730966477328,2.7891696581806027
"CC[C@@H](NC(=O)N(C)Cc1ccc(C(=O)NC)cc1)c1ccc(OC)cc1
",3.3475,0.771654644825,2.4419447250650723
"COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCC(C)CC1)N(c1cccc(C)c1C)C2=O
",3.4005400000000003,0.7036272507870001,3.2238234062583064
"Cc1cc(C)cc(N(C)C(=O)c2csc(C#CCO)c2)c1
",2.9853400000000003,0.857418101764,2.7575131164533904
"Cc1ccc(/C=C/C(=O)O[C@H](C)[C@@H]2CCOC2)o1
",2.56942,0.607050178132,3.420626756056244
"CC(C)[C@]1(Cc2ccnc3ccccc23)CCC[NH2+]1
",2.5293,0.895602725849,3.8478183081501687
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1c(O)cccc1F
",2.9186,0.577218267671,2.024039471470761
"Cc1cncc(/C=C/C(=O)NCCc2cccc([N+](=O)[O-])c2)c1
",2.67032,0.502722831484,2.2556043883584493
"O=C1CCCCCN1CC(=O)N1CCC[C@H](OCc2ccccn2)C1
",1.9918,0.822964334782,2.7601892912898904
"CC1(C)CC([C@@H]2CCC[C@H](S(C)(=O)=O)C2)=C[C@H]([NH3+])C1
",1.9467,0.7931282446960001,4.634290379480881
"COCCn1cc(C(=O)N2c3ccccc3C[C@@H]2C)ccc1=O
",2.0861,0.872071834677,2.6853176367926004
"CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C
",3.0181,0.658561399651,5.261139408603992
"Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1
",2.54484,0.3994366608560001,2.389946674424678
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc(Cl)cc1Cl
",3.3760000000000003,0.47309729799,2.102138861594703
"CC(C)c1ccc(N2C[C@H](C(=O)NCCN3CCOC3=O)CC2=O)cc1
",1.7313,0.845399547065,2.7658638564841795
"CN(C)c1ccc(N(C)C(=O)Cc2ccc3ccccc3c2)cc1
",4.1113,0.6952416327940001,1.956279862813549
"COc1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(C)cc2)c(OC)c1
",4.8395199999999985,0.609196210905,2.0583100446626617
"CC[NH2+][C@H]1CCCC[C@@H]([C@@H]2CCOC3(CCOCC3)C2)C1
",2.4944,0.8113302499259999,5.063024793488012
"CC(C)(C)c1nsc(NC(=O)NCCNC(=O)c2ccccc2)n1
",2.3871,0.7240377969349999,2.2561753987087325
"O=C(c1ccc(F)cc1)[C@H]1CC[NH+]2CCCC[C@@H]2C1
",1.8558,0.812464053381,4.427182917531066
"COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2cc3sc(=O)oc3c3ccccc23)cc1OC
",4.4028,0.380061845109,2.7938329304361584
"C/C=C(\C)[C@@H]1C(C)=C[C@H]2[C@@H](O)CC[C@H](C)[C@H]2[C@@H]1/C=C/C=C/C(=O)[O-]
",3.0304,0.484420269719,5.235091865311534
"COc1ccc(/C=C2\N=C(c3ccccc3)NC2=O)cc1OC
",2.6213,0.8805967946109999,2.28533417856824
"C[NH+](C)C(C)(C)CNCc1csc(-c2cccs2)n1
",1.8843,0.857597697094,3.4252895821311937
"Cc1nc2n(C)c3ccccc3n2c1C(=O)c1cccs1
",3.4269199999999995,0.520544567324,2.543388235816785
"N#Cc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1
",2.57778,0.8730208666179999,1.9877433091098349
"CC[C@H]([NH2+]CC1(CO)CCOCC1)c1ccc(N(C)C)cc1
",1.5562,0.810920547774,3.842115013714056
"CSc1ccc2nc(N3CCN(C(=O)Cc4ccc(C)cc4C)CC3)sc2c1
",4.52634,0.565449974817,2.3119369677395856
"Cc1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)ccc1F
",3.23402,0.87940607406,2.2140179510021216
"CN1CCC[C@H]1C[NH+](C)CC(=O)Nc1ccc(F)c(N)c1
",-0.0447,0.687643724395,3.9888905566753103
"O=C(NCc1ccc(Cl)cc1)NCC1(c2ccc(F)cc2)CC1
",4.0101,0.822748889755,2.0037300688318234
"Cc1ccc(N2C[C@@H](C(=O)Nc3nc(C)cs3)CC2=O)c(C)c1
",3.05996,0.930188703694,2.5927733727393463
"O=C(C[NH+]1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1)Nc1nccs1
",1.4955,0.654713788189,4.165498545206362
"CC[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)ccc1OCCOC
",3.3184,0.686469669406,2.60210438235473
"COc1ccc(SCC(=O)Nc2cc(C(=O)N(C)C)ccc2F)cc1
",3.2669,0.788306861458,1.89732414587564
"O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccc(Cl)c(Cl)c1
",3.5845,0.683293031329,2.1745536985088165
"CCN(CC1CC1)C(=O)Nc1ccccc1OC(C)C
",3.7376,0.8349471673559999,2.018585166020808
"COc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1
",4.0307,0.645938772207,2.2367229292780486
"Cc1cscc1C(=O)N[C@H](CO)Cc1ccccc1
",2.38992,0.880381789112,2.6825417580336204
"Cc1ccc(CNC(=O)c2nc[nH]c2C(=O)NC2CCCCC2)o1
",2.30362,0.7841648781880001,2.4133953457960384
"CC(C)Oc1cccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)n1
",2.5931,0.7733085760789999,3.3531194008274543
"CCOc1ccc(-c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C)cc1
",4.6181199999999984,0.4980108563920001,2.344368504864238
"Brc1cccc(OCCNc2ncnc3[nH]cnc23)c1
",2.6063,0.699712910266,2.4631293547134714
"O=C(NCC1(c2ccccc2)CCC1)c1n[nH]c(=O)c2ccccc12
",2.7748,0.766306954217,2.202985851561257
"COCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc3nsnc3c1)C2
",1.7605,0.8317515885,4.066155839037875
"O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1F
",2.3812,0.678922950299,1.8955978549904096
"COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5cccc(Cl)c5)no4)ccc3c2=O)cc1
",4.1171,0.406944603551,2.291048332847513
"CCOc1ccccc1N1CCN(C(=O)Nc2ccc(C(C)=O)cc2)CC1
",3.642,0.798301194546,1.8643071806192424
"C[C@@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(N[C@H]2CCc3ccccc32)n1
",3.5229,0.704403408582,3.678247842152425
"CSCC[C@@H](NC(=O)N[C@H]1CCCC1(C)C)c1nnc2ccccn12
",3.4014,0.8106134345970001,3.573782290923911
"C[C@@H]1CC(CCS(=O)(=O)Cc2nc(-c3ccoc3)no2)C[C@H](C)C1
",3.7068,0.765550902009,3.8333801222993222
"COc1ccc(CC[NH2+]Cc2nc(C(C)(C)C)cs2)cc1
",2.7553,0.829002368054,3.126929148463459
"CS(=O)(=O)c1ccc(N[C@H]2c3ccccc3C[C@H]2O)c([N+](=O)[O-])c1
",2.0685,0.649303746237,3.0362992965389215
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(Cl)c1F
",3.3452,0.506779236228,2.028439571849173
"Cc1cc(NCCN2CCCC2=O)nc(C2CC[NH2+]CC2)n1
",0.26012,0.8377729772079999,3.5601947514175256
"Cc1nc2ncnn2c([O-])c1CCC(=O)Nc1ccccc1F
",1.21672,0.790321082171,2.6797717256365563
"Cc1ccccc1OCCNc1ccccc1OC(C)C
",4.27312,0.739032229252,1.7888928512014015
"CCN[C@H](c1cncc2ccccc12)C(C)(C)[NH+](C)C
",1.8085,0.875167387963,3.7224236215555515
"CC(C)(C)c1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)cc1
",2.8791,0.583857995678,2.1588807052990706
"Cc1cc(F)cc(N[C@@H](CO)C(C)C)c1
",2.56292,0.800148914543,2.689140420492505
"C[C@H]1CC[C@@H](C)[NH+](Cc2ccccc2OCC(=O)N(C)C)C1
",1.3569,0.900738050212,4.222617771408828
"C[C@@H](CC[NH+](C)C)NC(=O)C(=O)Nc1nc2c3c(ccc2s1)CCCC3
",1.1529,0.695251141959,3.755833508749721
"Cn1c(-c2ccccc2)cnc1NCc1cccc(O)c1
",3.4048,0.753812793653,2.0879808209365827
"O=C(CCC(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccc2c(c1)CCC2
",2.4614,0.721646896579,2.6843503570027547
"Cc1ccccc1-c1nc2ccccc2n1C[C@H]1CCCO1
",4.19072,0.6949942729909999,2.4226181440824472
"O=C(CSc1nc2ccccc2o1)NC[C@H]1CCCO1
",2.2151,0.858360381443,2.5907737554894155
"CC[C@H](C)c1cc(C(=O)NCc2cc(F)cc(OC)c2)on1
",3.2658,0.874660799589,2.834462998093505
"COCc1nc(C)cc(NC[C@H]2CCC[C@@H](O)C2)n1
",1.89442,0.85600382324,3.2402552962132787
"CCC(CC)[C@@H](O)CNc1ncnc2sc(C)cc12
",3.20872,0.83931443791,3.1632678344729035
"O=C(N/N=C\c1sc(N2CCCCC2)nc1-c1cccs1)C1CC1
",3.722,0.6344287414600001,2.610118518275732
"Cc1ccc(NCC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1S(=O)(=O)N1CCOCC1
",3.34532,0.7014205948109999,2.9921833255722685
"CCc1cc(N2CCC([NH2+]Cc3ccc([S@@](C)=O)cc3)CC2)ncn1
",1.5088,0.857322106532,3.9220139224806165
"Cc1nc(N2CCC(C(=O)NC[C@H]3OCCc4ccccc43)CC2)nc2cc3c(cc12)CCC3
",4.0735199999999985,0.617323286807,3.1318849325731453
"O=C(NCc1cccc(F)c1)N1CCC[C@H]1c1cccc2c1OCCO2
",3.6436,0.8894155590639999,2.699309078601642
"CN(Cc1nccs1)C(=O)c1cn(-c2ccccc2Cl)nn1
",2.6494,0.733358214546,2.4743365439999434
"COCCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",1.8065,0.885755639142,2.8321809372389204
"CSCc1ccnc(N[C@@H](CO)c2cnn(C)c2)c1
",1.8236,0.8494959083370001,3.149459706751568
"CC(C)(C)[C@@]1(c2ccc(F)c(F)c2)CCC[NH2+]1
",2.5634,0.775008957475,4.127707779850216
"Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccnc2)ccc1F
",4.17552,0.686658846679,2.8854259618380222
"O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)N1CCCC1
",4.8552,0.481802731959,2.2749525473270498
"COC(=O)c1ccc(CN(C)Cc2c(Cl)nc3sccn23)cc1
",3.4678,0.647319829081,2.3743447433880345
"Cc1ccccc1[C@@H]([NH2+]CC(C)(C)NS(C)(=O)=O)C1CC1
",1.33732,0.8067934586859999,3.7697293836592203
"Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)C[C@H](C)C1)[C@@H]2c1ccccc1[N+](=O)[O-]
",5.03472,0.459517129869,3.5308745667806734
"Cc1ccccc1-c1nnc(SCC(=O)N2CCN(C)CC2)n1-c1ccccc1
",3.10882,0.600762704063,2.098308877565181
"COc1ccc(CN(C)C(=O)NCc2csc(C(C)C)n2)cc1F
",3.7558,0.836937128448,2.3215670697242854
"C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1
",1.0976,0.79829756337,5.36970529900579
"O=C(NN=C1CCCC1)C(=O)Nc1cccc2ccccc12
",2.8245,0.6559156824369999,2.148992587955988
"CN(C)C(=O)c1cc(NC(=O)C(C)(C)F)ccc1Cl
",2.7284,0.92407530958,2.1871308901493194
"CCn1nc(C)c(C[NH+](Cc2cccc(O)c2)C2CCC(O)CC2)c1C
",2.11404,0.74402436542,3.994520336989975
"CC[C@H](C)c1ccccc1N1C[C@H](C(=O)NC2CCCC2)CC1=O
",3.6118,0.874581797649,2.856105672515884
"Cc1csc(N2CCC(C(=O)Nc3ccc4c(C)n[nH]c4c3)CC2)n1
",3.49134,0.737332556137,2.459395466945874
"CC(C)(C)c1ccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1
",2.1484,0.932492604614,2.262209003743065
"CSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O
",4.45155,0.346667083744,2.6781139501024978
"C#CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(C)c(F)c1
",1.92262,0.8007321802949999,3.038005974946312
"CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)[C@@H]1COc3ccccc3O1)C2
",3.111,0.663746850453,3.3767692899382675
"C[C@@H](NS(C)(=O)=O)C(=O)Nc1cc(F)ccc1Cl
",1.3553,0.889716539793,2.4053021302991606
"CC(C)[C@@H]1C(=O)NC(=O)C[C@@]12CCSC2
",1.4284,0.696340643827,4.539975187815417
"COc1ccc([C@H]([NH3+])c2cc(C)ccc2C)cc1C
",2.95176,0.891928026282,2.962011777757485
"COc1ccc(C)c2c1N(CC#N)CCC2
",2.2798,0.712854977421,2.541416167656026
"C[NH+](C)CCNC(=O)c1ccc(=O)n(Cc2ccccc2)n1
",-0.8341,0.765753288934,2.855121868353009
"CC[C@@H](COC)NC(=O)NNC(=O)Cc1ccncc1
",0.3795,0.6712573144380001,2.74043425092618
"CC[C@@H]1CC[C@@H]([NH2+][C@@H](C)c2ccc(NC(N)=O)cc2)C1
",2.3803,0.759292361791,4.055739244922463
"COc1ccc([C@H](NC(=O)N[C@@H](C)CSC)C2CC2)cc1
",3.197,0.80100744988,3.0074680102562112
"CC[C@@H](CC(=O)Nc1cc(OC)ccn1)C(C)C
",3.1010000000000004,0.833014117328,2.701298088748008
"CC(C)C[C@@H](C)OCCC(=O)N(C)c1cccc(C#N)c1
",3.3623800000000004,0.7580816802770001,2.8788535739426213
"Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
",3.95614,0.662579393868,2.396039712994812
"COC(=O)C(C)(C)[C@H]1CCC[NH+]([C@H](C)c2ccccc2)C1
",2.2417,0.864319413135,4.3942378259313655
"CC(C)[C@H]([NH2+]Cc1nncn1C)c1ccccc1Cl
",1.9292,0.914390110182,3.809034162484515
"COc1ncccc1C(=O)NCc1[nH+]ccn1CCc1ccccc1
",1.8785,0.7200229610690001,2.9867580854917115
"COc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3N)n2)cc1
",5.2276,0.34829758713,2.2828347012268266
"O=C(Nc1cccc(OCc2ccc(F)cc2)c1)N1CCOCC1
",3.2688,0.920422915841,1.8122121446493582
"COc1ccccc1C1(CNC(=O)N2CC[C@H](CCO)C2)CCCC1
",2.9209,0.825219493073,2.886056230172924
"O=C(CCn1cnnc1)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2
",-0.0877,0.779395673155,4.3477691238195835
"Cc1noc(C)c1C(=O)N1C[C@H]2CC[C@@H]1C[NH+](Cc1ccc(F)cc1)C2
",1.75004,0.916359211851,4.999318075467234
"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccccc1-c1nc2ccccc2s1
",4.3133,0.508817212219,2.659226854898261
"CC[C@](C)([C@@H](Cc1nc2ccccc2s1)NC)[NH+](C)C
",1.74,0.855590240117,4.106755574653628
"O=C(COc1ccc(F)cc1)NCc1ccc([N+]2=CCCC2)cc1
",3.0295,0.819642851796,2.5948007160779305
"CC(=O)N[C@@H](Cc1ccc(O)cc1)C(C)=O
",1.0284,0.808617766003,2.2751105802569587
"Cn1cc(C(=O)N2CCC[C@@H]2c2nc(N)ncc2-c2cccc(F)c2)ccc1=O
",2.5409,0.736691655588,3.026846791690115
"C[C@H]1CCN(C(=O)CSc2nnnn2C2CC2)C[C@@H]1O
",0.3294,0.824692264639,3.2749405546736075
"Cc1ccc(F)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
",2.88762,0.6763264530679999,2.0424711328736307
"CCOc1ccc([C@@H]2C(C#N)=C(N)Nc3oc(C)nc32)c(OCC)c1
",3.0317,0.8517149649369999,3.380300021381715
"COc1ccc(C[NH+](C)CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)cc1
",-0.0106,0.770614087447,3.764026646510589
"Cc1cc([C@H](Br)CC2CC2)sc1Br
",5.05512,0.6544907997730001,3.594075568180932
"COC(=O)[C@@]1(N)CC[C@@H](N(C)[C@H]2CCC[NH+](C)C2)C1
",-0.9817,0.679660314783,5.227532263137704
"c1cnn(CCNc2nc[nH+]c3c2CCN(Cc2ccsc2)CC3)c1
",1.8666,0.7379823691949999,3.50120754386895
"O=C([O-])CCCC(=O)Nc1ccccc1C(=O)[O-]
",-1.0912,0.7244371778479999,2.791123746243093
"O=C([C@@H]1CCCN(CC(F)(F)F)C1)N1CCC(O)(C(F)(F)F)CC1
",2.1765,0.7686047755490001,3.215489480678608
"Cc1nc(CC(C)(C)[C@@H]2CC[C@@H](C)C[C@@H]2Cl)sc1C
",5.3722400000000015,0.661223901348,3.9350921894356334
"COc1cc2c(cc1-c1cncn1CC[NH2+][C@@H]1CCS(=O)(=O)C1)OCCCO2
",0.4705,0.761926066928,4.0418644617358686
"COCC[C@@H](C)C(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1
",2.9125,0.831888823224,2.9656297645159797
"CCOC(Cn1c(=S)[nH]c2ccccc2c1=O)OCC
",2.45819,0.65625285061,2.453171564622206
"CC(C)CNC(=O)[C@@H]1COC2(CCCCC2)N1C(=O)c1cccc(Cl)c1
",3.6136,0.847937801241,3.3777498568029047
"CCCNC(=S)Nc1cccc2c(O)cccc12
",3.2418,0.729497717334,1.93277379703264
"O=C1C[NH+](Cc2ccc(C(=O)[O-])cc2)CCN1
",-2.4352,0.645635667224,4.590832152759915
"COCc1cc(=O)n(CC(=O)Nc2ccccc2C(C)C)c(N2CCCC2)n1
",2.752,0.790055877045,2.3463976128223525
"Cc1cnc(NC(=O)NC[C@@H](C)[NH+]2CCc3ccccc3C2)s1
",1.60272,0.804012252904,4.149901370417841
"Cc1ccc(CNC(=O)c2nnc(CSc3ncnc4c3cnn4C)s2)cc1
",2.74552,0.382638282937,2.5752998523549704
"C=CCN1C(N)=[NH+]C[C@H]1c1cccc2ccccc12
",0.7778,0.805899327054,3.630826420038282
"CCOC(=O)c1ccc(CN2CCC[C@@]3(C2)C(=O)N(C)c2ccccc23)o1
",2.9665,0.769168112103,3.377154481299116
"COc1ccc(NCc2ccc3c(c2)OCCO3)cc1F
",3.2176,0.923450045263,1.909771741491438
"Brc1cncc(O[C@@H]2CCOC3(CCSCC3)C2)c1
",3.6677,0.797256138944,4.063671568879718
"CC(=O)C[C@H]1CCCC[NH+]1Cc1cccc(O)c1
",1.3087,0.852832848264,4.414131733431808
"CCn1ccnc1CNC(=O)c1cn(Cc2ccccc2F)nn1
",1.6119,0.752130218694,2.354206048137176
"CCC[NH2+][C@H]1COC[C@H]1c1nc2cc(CC)ccc2o1
",1.846,0.911703187827,4.28331816930036
"CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H](O)c2ccccc2)C1
",2.4833,0.875312100384,2.8825134417082143
"CCOC(=O)C1(C)CCN(C(=O)CO[C@@H]2CCCC[C@@H]2C)CC1
",2.7735,0.725222336877,3.2249701641241346
"C[C@H](Nc1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
",4.0461,0.6531504336899999,2.314322642534572
"C[C@@H](Cc1ccccc1F)C(=O)N1CCN(C(=O)c2ccncc2)CC1
",2.3839,0.846628196533,2.530253350403809
"C[C@@H]1C[C@@H]1C(=O)NCCC(=O)Nc1ccc(C#N)cc1
",1.65908,0.8611530382520001,2.6179919382899914
"COc1ccc2nc(SCC(=O)N3c4ccccc4C[C@H]3C)c(C)cc2c1
",4.62172,0.593859627501,2.747882579210927
"Cn1cc(CCC(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)cn1
",-0.4128,0.7658360700810001,3.6718064717946732
"COc1cc(C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)cc2c1OCCO2
",4.4069,0.756031229078,2.1740816298542143
"CCNC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccncc2)c(C)c1
",3.23902,0.73276004795,2.216406412540584
"Cc1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)no1
",2.32072,0.8460054612379999,2.978950380403884
"CCC(C)(C)C1CCC([NH+]2CCN3C(=O)NC[C@H]3C2)CC1
",1.2737,0.817422681486,4.8307231152330585
"C[NH+]1CCN(C(=O)Nc2cccc(OC(F)F)c2)[C@@H](c2ccccc2)C1
",2.3915,0.877782807772,3.7184770063935897
"C[C@@]12CC[C@@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)[C@H](O)C[C@H]12
",2.85,0.671717121227,4.277955394661099
"CN(C[C@@H](O)C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C
",3.006,0.853492948767,3.0271996111731143
"Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CC[S@@](=O)C(C)(C)C1
",0.5514399999999999,0.8734726701980001,3.8510319695839335
"CC(C)[C@H]1C(=O)NCCN1C(=O)CCc1nncn1-c1ccccc1
",1.1829,0.896563430012,3.0508817177135534
"COc1ccc(N)c(SCCOc2ccc(F)cc2)c1
",3.5876,0.4895995055870001,1.962795147618157
"CC(C)[C@H](CO)NC(=O)COc1ccc(Cl)c(Cl)c1
",2.5053,0.8477365085590001,2.446749299511749
"CCc1c(C(=O)N2CCC(C[NH+]3CCCCCC3)CC2)cnn1-c1ccc(OC)nn1
",1.5444,0.7638767288680001,3.547283703602398
"CCOC(=O)c1ccsc1NC(=O)CSc1nnc2[nH]c3ccccc3n12
",3.1796,0.374587215103,2.595977441127964
"COCC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1
",1.28172,0.8854948992799999,1.8367125413765315
"O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CC=C(c2c[nH]c3ncccc23)CC1
",1.882,0.55039672368,2.6456347754437615
"Cc1nn(-c2ncnc3[nH]cnc23)c(C)c1[C@@H](C)C[NH3+]
",0.50084,0.739369715688,4.0705081520250825
"COc1ccc(F)c(NC(=O)CCNC(=O)C(C)(C)C)c1
",2.3252,0.8771601108689999,1.9132202687838171
"Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)NC2CCCC2)c1
",4.41006,0.6782006170300001,2.2001576907191382
"Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3C(C)(C)[C@H]42)cc1
",3.56842,0.690841654967,4.985235227050242
"CC1CC[NH+](CC(=O)c2cccs2)CC1
",1.2456,0.775723297888,3.9595256053871
"CCN1CCN(S(=O)(=O)c2cc(N)c(F)cc2C)CC1
",1.04252,0.858923070728,2.170397846673488
"Cc1ccc(CC(=O)N2CCC(OCCC[NH3+])CC2)cc1
",1.1771200000000002,0.8101020337260001,2.5662505435090917
"C[C@@H]1C[NH2+]CCN1CCC(C)(C)O
",-0.5851,0.645816571326,4.669383700049064
"Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCCN(C(=O)c2c[nH]nc2C)CC1
",2.86504,0.8095343758050001,3.19934183859443
"O/C(=N\CC[NH2+]C[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ncccc1O
",0.8674,0.319125078779,5.475854475615387
"CCOc1cc2c(cc1OCC)[C@H](c1c(F)cccc1Cl)CC(=O)N2
",4.7506,0.796576618065,2.8029510103927042
"COc1ccc(CCNC(=O)C[NH+]2CCC[C@H]3CCC[C@@H]32)cc1OC
",1.2099,0.7890183856649999,4.1009708395538205
"CCc1ccc(C[C@@H](O)c2ccc(OC)c(Br)c2)nc1
",3.6912,0.880542120205,2.5866801300470605
"C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1c[nH]c2cc(Cl)ccc12
",2.40878,0.644982094042,3.0870879730949907
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)N1CC[NH+](C2CC2)CC1
",0.963,0.8653781937630001,4.9220995902355025
"COc1ncccc1Cn1ccc(C(=O)[O-])n1
",-0.3015,0.747822735632,2.772406966455941
"Cc1ccc(-n2ccn3c(CCC(=O)NCc4ccc(F)cc4)nnc3c2=O)cc1C
",2.8851400000000003,0.516988724744,2.415927654651348
"Cn1ncnc1NC(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O
",1.3955,0.896324515545,3.0069765717038432
"CN(Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1
",4.335,0.854758937766,1.7847017690632008
"CN(C(=O)NCCOc1cccc(F)c1)C1CCCCC1
",3.1786,0.8352469427439999,2.0570582358167844
"CC[C@H]1SC[C@H](C(=O)[O-])N1C(=O)c1ccc(F)c(F)c1F
",1.1475,0.794494449689,3.782542280813241
"CCc1noc(C)c1C(=O)N1CCc2[nH]nc(-c3c(F)cccc3F)c2C1
",3.41222,0.749068488925,2.7483927634574545
"OC[C@@H](Nc1ccc(F)cc1)c1cccc(C2CC2)c1
",3.8486,0.8380730040000001,2.423918461452496
"Cc1nn(C(C)(C)C)cc1[C@H](C)[NH2+][C@@H](C)c1ccc(Cl)s1
",4.04702,0.8705454217759999,4.4050752478462085
"C[C@H](CC(=O)N1CCC2(CC1)CN(CCCC(=O)[O-])C(=O)O2)n1cc[nH+]c1
",-0.4032,0.6650235864190001,4.9008622656200584
"O=C(CN1CCC(O)(C(F)(F)F)CC1)NC(=O)NCC(F)(F)F
",0.7637,0.667142288655,2.755332849896911
"Cc1cc(C(=O)N(CC(F)(F)F)c2ccccn2)ccc1-n1cncn1
",3.17982,0.705664962489,2.5352459278198265
"CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[NH+](Cc1ccccc1-c1ccco1)CC2
",1.4256,0.580842943258,4.3418264898575964
"COCc1cc(NC(=O)NC[C@H]2C[C@H]2c2ccccc2)ncn1
",2.5482,0.857593084503,3.0892433702090956
"CCOC(=O)C1=C(C)C(C(=O)[C@H](C)N2C(=O)CC3(CCCC3)C2=O)=N[C@H]1C
",1.986,0.54469871728,4.3907910229593154
"C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccccc1N1CCCC1)CS2
",2.6793,0.91132910043,3.1010990228995183
"c1cc(C[NH2+][C@H]2CC3(CCC3)Oc3ccccc32)cc(-c2nc[nH]n2)c1
",2.9816,0.754750583141,4.500267599334347
"CC1(C)CCCC[C@]12C(=N)NC(=O)N2CC1CC1
",2.73787,0.77247963222,4.305614346480554
"O=C(Nc1c(F)cc(F)cc1F)C12CC3CC(CC(C3)C1)C2
",4.2588,0.833503383944,3.5371753731160336
"CC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4cnccn4)n3)cc2)CC1
",2.6142,0.677983473627,2.334189275447489
"Cc1cc[nH+]c2c1NC(=O)[C@H](C1CC1)N2
",0.95172,0.725747458537,4.559142783129868
"C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C12CC3CC(CC(C3)C1)C2
",3.7963,0.6911653944670001,4.4058867632957766
"O=C(c1ccco1)N1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
",3.4532,0.78820730888,2.2185843893582864
"Cn1cncc1[C@H]1CC(=O)NC(=O)[C@H]1c1ccc(Br)cc1
",2.0965,0.849202279208,3.4727181608653925
"CCC(=O)c1ccc(N2CC[NH2+]CC2)c(F)c1
",0.8018,0.802412035748,3.316526197225172
"CN(CCOCC1CC1)C(=O)C1(c2cccc(F)c2)CCOCC1
",2.7589,0.715423662058,2.5977843877004254
"CCCCc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
",5.3863,0.593553576066,1.9508418149790288
"CCOC(=O)c1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc1C
",2.80672,0.667435037491,2.6682588460115806
"O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2nsnc2c1
",4.3614,0.352687692847,2.4016049767941343
"O=C(NC[C@@H]1COCCO1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",1.7254,0.817620414625,4.469223693461371
"C=CC[NH+](CC(=O)[O-])C1CCCCC1
",-0.8601,0.610622354208,5.050582473179544
"N#Cc1cccc(CNC(=O)c2cc3ccccc3c3cccnc23)c1
",4.18968,0.5476858756790001,2.0561701777227697
"Cc1n[nH]c2nc3[nH]nc(C)c3nc12
",0.84604,0.555977303038,3.4306998164613685
"COc1ccc(Br)cc1CNc1ccccc1
",4.0698,0.883033211355,1.5743187011498172
"Cc1cc([O-])c([C@@H](c2ccccc2)c2c(O)cc(C)oc2=O)c(=O)o1
",2.1692400000000003,0.786669252119,3.434316848902021
"Cn1c(C(=O)Nc2cccnc2)cc2ccc(Cl)cc21
",3.479,0.766242156155,2.04596194923759
"O=C(Cc1ccc(F)c(F)c1)N1CCS[C@@H](c2ccccc2)C1
",3.824,0.8245266681800001,2.7219134732638217
"CC(C)c1ccc([C@H](O)CNC(=O)CNC(=O)c2ccco2)cc1
",1.9826,0.727603533132,2.5162807658393422
"C[C@H](Cc1ccc(Cl)cc1)[NH+](C)Cc1ccc(O)cc1O
",2.3971,0.794372375924,3.740564561980349
"C=CCNC(=O)C(=O)NCCC[NH+](C)C
",-2.0606,0.287140126507,3.636452734188533
"CCS[C@@H]1CC[C@@H](Nc2ccc(C#N)cc2F)C1
",3.78348,0.871639783589,3.3136882945177817
"CCCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1Br
",3.534,0.9025230959,2.497254797879835
"NC(=O)CCN(C(=O)CNC(=O)c1cccs1)c1ccccc1
",1.3865,0.811240413592,2.135204625044839
"Cc1cc(C(=O)NCCOc2cccc(Br)c2)ccc1[N+](=O)[O-]
",3.47452,0.463132139175,1.934399147973835
"O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",1.9402,0.7339438232950001,3.8359023737034414
"CCC[NH2+][C@H](c1ccn(Cc2ncccn2)c1)C(C)C
",1.9969,0.8427884176289999,4.175077975622537
"CC1=NN(c2ccccc2)C(=O)[C@H]1CNc1cccc2ccccc12
",4.2906,0.743955555852,2.6765300710580657
"Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)c(O)c1
",3.32132,0.7734463758329999,2.2419411785002765
"CC(C)(C)NC(=O)CSc1nnc(NC(=O)c2c(F)cccc2F)s1
",3.0754,0.602125438807,2.299480195452661
"CC(=O)NCCc1ccc([C@H](C)N[C@@H]2COc3ccccc3C2)cc1
",3.0195,0.841984454394,2.885401819634636
"O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)c1cccc(Cl)c1
",4.9353,0.648822010775,2.5990920745530595
"Cc1noc2ncc(S(=O)(=O)N[C@H](C)c3ccc(Cl)s3)cc12
",3.28562,0.7608011016480001,3.1160029728728236
"Cc1cccc([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)c1
",5.1749,0.525866972144,3.201552432573145
"COCC[C@@H](C)NC(=O)N[C@H](C)c1ccc(-n2ccnc2C)cc1
",2.96592,0.8120443377650001,2.9872052875628228
"O=C(CNC(=O)c1ccccc1Cl)Nc1cccnc1
",2.1035,0.908972022648,1.6873465646222083
"O=C(N[C@H]1CC[NH+](CC2CC2)C1)N1CCC2(CC1)OCCO2
",-0.3979,0.773662368413,4.956410184641033
"O=C(Nc1nc(CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cs1)c1ccc[nH]c1=O
",3.0185,0.569286303726,2.3860460233323906
"CCS(=O)(=O)CCNC(=O)Nc1nccs1
",0.6993,0.832452343837,2.3730995242993806
"CCO[C@@H]1CCCN(C(=O)Nc2ccc(OC(F)F)cc2OC(F)F)C1
",3.9222,0.704333794867,2.9067498680753268
"Cc1ccccc1CN(C)C(=O)CNC(=O)c1ccccc1
",2.38342,0.921208053211,1.6968933323728628
"Cc1ccc([N+](=O)[O-])c(CCl)c1
",2.64202,0.402556976688,2.054583388330915
"COc1ncccc1-c1cncc(C(=O)N2CCCCC2)n1
",2.1733,0.8712009073260001,2.2596990783406032
"COCCC(=O)N1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-]
",0.3226,0.753017902014,3.7153764206317392
"CCC(=O)Nc1ccc(NC(=O)C[NH+]2CCC(C)CC2)cc1
",1.2884,0.776191073818,3.178706483737625
"O=C(COc1ccccc1F)Nc1cc(C(F)(F)F)ccc1O
",3.5676,0.649747436159,1.9147002125342727
"C[C@@H]1CC[NH2+][C@H]([C@]2(O)CCCC2(C)C)C1
",1.2895,0.682736623153,5.065634570211113
"C[NH2+][C@H]1[C@@H](n2nc(C)cc2C)CCCC1(C)C
",1.81294,0.8405734848340001,4.317375944562763
"CCc1cnc(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)s1
",4.056,0.872911735228,3.1475099247283214
"O=C(Cc1cc(F)ccc1F)Nc1cccc(-c2noc([O-])n2)c1
",2.2696,0.793829316707,2.5232615370216926
"Cn1cnc(S(=O)(=O)N2CCC(Cc3cccnc3)CC2)c1
",1.4585,0.8636556056839999,2.4510222582856582
"CCOc1ccccc1NC(=[NH2+])Nc1nc(C)cc(C)n1
",1.13124,0.586856625718,2.6413938159993133
"C[C@H](CO)[C@H](C)NC(=O)NC1CCCCC1
",1.6352,0.690508935568,2.960687345519613
"CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1
",2.1465,0.675483660757,2.8157012616713537
"CC[C@H](O)[C@H](CC)c1ccc(F)cc1
",3.0902,0.7744835911660001,2.821121351336368
"C[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccoc1
",4.34318,0.871113047327,2.988919845331776
"COc1ccc2c(c1)[C@H]([NH2+]Cc1c(F)cccc1OC(F)F)CCCO2
",3.4130000000000003,0.832702138379,3.5864435790940377
"CN(Cc1ncnn1C)C(=O)c1cn2cccnc2n1
",0.13,0.6937994327079999,2.80552308284083
"C[C@H]([NH2+]C[C@@H](O)COc1ccccc1Br)c1cnn(C)c1
",1.2469,0.795110523208,3.934689216927973
"CCNC(=O)COc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
",2.7113,0.8661643950069999,2.711720557367645
"CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CC(C)(C)C
",0.1843,0.823422883786,2.9264413515178966
"CC(C)C[C@@H](C)NS(=O)(=O)c1ccsc1C(=O)[O-]
",0.8245,0.8536837466670001,3.3264867456837783
"C[NH+]([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCC[C@@H]1C1CCCCC1
",1.8273,0.868829406046,4.630310549512811
"N#CCN1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1
",-0.05412,0.754421739228,2.23308447671012
"CC(C)[C@H](NC(=O)Nc1ccc(OCC(F)(F)F)nc1)c1ccccn1
",3.9365,0.782504422157,2.9276325603830213
"Nc1ccc(-n2cccn2)c(F)c1
",1.5936,0.6780233343850001,2.1146434922125685
"Cc1sc(C(=O)NCCCC(=O)NC2CC2)cc1N
",1.42732,0.6966714854639999,2.2243377009209655
"CSCC[C@@H](C)NC(=O)N1CCN(c2ncccc2C#N)CC1
",1.92648,0.896439109136,2.8516994119405297
"CCSC[C@@H]([NH3+])c1ccc(Cl)c(OC)c1
",2.3847,0.866775004966,3.4889382535131435
"CCN(CC1CCOCC1)C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",1.7052,0.793518686157,2.909919691711385
"O=C1C[C@H](C(=O)[O-])SC([N-]NC(=O)c2cccs2)=N1
",-0.0954,0.7895920439290001,4.561880896882191
"CC1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(C)C)C1
",3.0155,0.898935707325,3.1235438696474964
"Cc1cc(F)cc(N[C@@H](C#N)c2cccc(C3CC3)c2)c1
",4.6883,0.842553962785,2.8201399116905113
"C[C@@H]1CSC(Nc2ccc(Cl)cc2)=N1
",3.2432,0.782543206347,2.7643917335345733
"C[C@@H]1CCC[C@H](CC(=O)NCc2cc[nH+]c(N3CCO[C@H](C)C3)c2)C1
",2.5584,0.889533921569,4.22842660878459
"CC(C)(CNC(=O)NCc1cccc(Cn2cncn2)c1)c1ccncc1
",2.4984,0.673765264399,2.4410815831397965
"Cc1cc(NC(=O)Cc2ccon2)nc2nc(C(F)(F)F)nn12
",1.6207200000000002,0.791968582625,2.9220517922046017
"O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCC[C@H]1Cc1cccc2ccccc12
",3.9225,0.4906921948,2.736769851444833
"COC(=O)c1nccc(Oc2cc(N(C)C)ccc2N)n1
",1.7037,0.681348819279,2.490592692050207
"NS(=O)(=O)c1ccc(N2CCSCC2)c(C(=O)[O-])c1
",-0.7493,0.8232030704250001,2.792868766009724
"Cc1noc(C)c1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1
",2.31114,0.8187673089059999,2.277585147335905
"CC/[NH+]=C(\NCc1ccc(F)c(Cl)c1)NCc1ncc(C)s1
",1.57992,0.5766231629,3.3253394862190153
"CC[C@H](CSC)N(C)C(=O)Nc1cc(Br)ccc1C
",4.36282,0.8235733579269999,2.9415239601452328
"Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)c([O-])n2)c1
",2.88364,0.657158815162,2.5182268609389205
"O[C@@H](Cc1cccs1)[C@H]1CN2CCC[C@@H]2CO1
",1.5147,0.894648339394,3.7156450313715808
"O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
",3.4408,0.368861053951,2.5217742570392385
"NC(=O)[C@@H](N[C@@H]1CCc2c(Br)cccc21)c1ccccc1
",3.2526,0.8793180920389999,2.9791630500440096
"CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N2CCC(O)CC2)s1
",1.5983,0.76558460956,2.389671265528481
"CN(C)C(=O)NCCN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1
",1.1448,0.816755002631,3.1743923714741022
"COc1cc(C)c(S(=O)(=O)NCCn2nc(-c3ccco3)ccc2=O)cc1C
",2.10724,0.6505908398579999,2.4543116866744974
"COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCO[C@H]1C
",1.7932,0.825109606383,3.3278081765979666
"COc1ccc(F)c(N[C@H](C[NH3+])C2CCCCC2)c1
",2.437,0.8603735871729999,3.159452014443876
"Cc1cccc(Cn2c(=O)c3sccc3n(CC(=O)[O-])c2=O)c1
",0.33132,0.70615189375,2.6198703018199865
"Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)N3CCN(c4ccccc4)CC3)c2=O)cc1
",3.55582,0.372636295151,2.4343535226211337
"O=C(Nc1nc2c(s1)C[NH+](Cc1ccc(Cl)cc1)CC2)c1ccccn1
",2.585,0.723521920423,3.6720323579538703
"O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
",3.8332,0.877876795922,1.6811173953514569
"C#CCOC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1
",2.3427,0.6552383463520001,2.4757720740043996
"CCCN1CC(=O)N(CC(=O)CC)CC1=O
",0.0463,0.6836123642820001,2.6360189583536986
"O=C([O-])[C@H]1CC[C@H]2CCCC[C@@H]2N1C(=O)c1ccn[nH]1
",0.32299999999999995,0.861536655427,3.9129437995783327
"Cc1cc([C@@H](O)[C@H]2C[NH+](C)CCN2C)cs1
",-0.08138,0.7808942214129999,5.205419652152084
"OCC1(C[NH+]2CCC[C@@H]2CC2CCCCC2)COC1
",1.013,0.791199348018,4.702914457052441
"C/[NH+]=C(\NCc1sc(C)nc1C)NC[C@@H]1CCO[C@H]1c1ccccc1
",1.28334,0.562453439832,4.048346050403866
"CCC[C@H](CNC(=O)C[n+]1ccccc1C)c1ccc(Cl)cc1Cl
",4.28942,0.699005564715,3.070639434036816
"CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCS2)c(Cl)c1
",3.1325,0.889123825432,2.6545131174917707
"COC(=O)NC(=O)c1c(NC(=O)Cc2ccc(C)cc2)sc2c1CC[C@H](C)C2
",3.85872,0.790198592213,2.7243478936885293
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3ccccc3)[nH]1)CC2
",1.5733,0.876333937756,4.946434586674679
"Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]
",-0.37068,0.7908975983769999,3.7753335560293664
"CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12
",4.0430199999999985,0.327057036208,4.0716600326183565
"CCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
",4.2028,0.776895375122,2.1169061237813427
"O=S(=O)(c1ccc(Cl)cc1)n1ccc2cccnc21
",2.9267,0.723129550988,2.067215610191182
"CC(C)C[C@@H](C(=O)OCc1cccnc1)N1CCCCC1=O
",2.552,0.756370176215,2.7719011179324173
"COC(=O)C(C)(C)Cn1ccc([C@H](C)O)c1
",1.7406,0.800042670107,3.4854559418720865
"C[NH+](C)[C@@H]1CC[C@H](NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)C1
",0.1184,0.740194874499,4.31636260917908
"Cn1cnnc1C1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)s2)CC1
",3.1595,0.751354886886,3.5655614574622065
"Cc1cc(C)[nH]/c(=N\C(=N)NCCc2c[nH]c3ccccc23)n1
",2.17561,0.442276129661,3.0998236890577493
"Cc1cc(N2CC[NH+](C)CC2)ccc1NS(=O)(=O)c1ccc2c(c1)CCC2
",1.61922,0.846930585486,3.1109375502496093
"Cc1ccc2c(c1)[C@@H](Cc1nc3ccccc3c(=O)n1Cc1ccccc1)C(=O)N2C
",4.05592,0.4921920968720001,2.75182976501441
"Cc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1C
",2.73014,0.646974401253,2.008916874079045
"COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)sc2c1Cl
",4.7409,0.536355964899,2.404942407449932
"CCCN[C@]1(C(N)=O)CCC[C@@H]([NH+]2CCC(CC)CC2)C1
",0.8576,0.6913019175130001,4.749643323838011
"COc1ccc(CCNC(=O)C[NH+]2CCc3n[nH]cc3C2)cc1OC
",-0.2732,0.667408123222,4.005352384019078
"CCCCn1c([S@](=O)[C@@H](C)C(=O)Nc2cccc(C)c2C)n[nH]c1=O
",2.12314,0.7892989767290001,3.4562946929378047
"CC(=O)N(C)c1ccccc1NC(=O)[C@@H](C)n1nnc(-c2ccccc2)n1
",2.5225,0.7496957335400001,2.7791764011784337
"C[C@@H]1CCC[C@H](NC(=O)C[NH+](CC(=O)N2CCCC2)C[C@@H]2CCCO2)[C@@H]1C
",0.6136,0.6930765681730001,4.514805315516075
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)c1cnc(Cl)c(Cl)c1
",4.4998,0.7342355092939999,2.76939696265631
"CCC(=O)Nc1nc2ccc(CC(=O)N3CCCCC3)cc2s1
",3.1998,0.921661176867,2.070609703043763
"CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)sc2c1CCCC2
",2.1543,0.780163846096,4.523920336724835
"CCOc1cc(C)ccc1NC(=O)c1ccc(SC)nc1
",3.76292,0.829247085475,2.014998509610788
"Oc1c(Br)cc(Br)cc1/C=N/NC1=N[C@H]2[NH+]=c3ccccc3=C2N=[NH+]1
",-1.4086,0.34378811328000003,4.8633119994036935
"COCc1ccc(C[NH+]2C[C@@H](C)CC[C@@H]2C)o1
",1.6293,0.8702240187610001,4.753617915986966
"Clc1cccc2nc(Nc3ccc4c(c3)OCCO4)sc12
",4.4645,0.724274634163,2.195372900829192
"Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1ccnc1)C3=O
",4.15004,0.304743753801,3.0794048364192985
"Cn1ccnc1[C@H]1[C@@H](C(=O)[O-])CCC(=O)N1CCNc1ncccn1
",-0.6482,0.7724834859790001,3.8646275780311696
"CN1CCO[C@H](C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)C1
",-0.0691,0.7564886450239999,3.0098785372872565
"COCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
",2.4365,0.742086831333,1.8924588267139448
"CC[C@@H]([NH3+])Cc1cc(F)c(OCc2ncnn2C)c(F)c1
",1.2353,0.8822880112710001,3.6386880706618734
"C=C(C)COc1cc(/C=C/c2cc(C(=O)[O-])ncn2)ccc1OC
",1.974,0.7276214399809999,2.912687683438927
"CC(C)(O)CCN1Cc2ccc(N)cc2C1=O
",1.3856,0.7847500094859999,2.502513070134871
"O=C1CSc2ccc(NC(=O)C3CCCC3)cc2N1
",2.8595,0.866433894169,2.18006544702102
"COc1ccc(-c2n[nH]cc2/C=C(/C#N)C(=O)C(C)(C)C)cc1OC
",3.61608,0.646848298597,2.853558475995648
"C[NH+](CC1CCC1)[C@@H]1CC[C@H](O)C1
",0.2146,0.659916098223,5.012203584155236
"CC(C)(C)OC(=O)N1CCC(OC(=O)C2CC=CC2)CC1
",2.8953,0.575667044302,2.531042559424213
"C[C@H]1CCCC[C@@H]1[NH+](C)Cc1cc(=O)n(C)c(=O)n1C
",-0.3226,0.853936601551,4.504129629537848
"C=C[C@H](C)O[C@H]1CC[C@H]([NH3+])C1
",0.7405,0.61135402767,5.195657247366715
"Cc1cccc([C@@H](CC(=O)Nc2ccc(F)cc2Cl)n2cccc2)c1
",5.20722,0.643813599849,2.6790208293061863
"O=C(CCn1nc(-c2ccccc2)ccc1=O)NC[C@@H]1CCCO1
",1.5956,0.882162693013,2.5168270837005853
"CN(C(=O)N1CCCCC1)[C@@H]1CCC[C@H]1C[NH3+]
",0.9347,0.778272484857,3.746343126837013
"Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H]3COC4(CCCCCC4)O3)c2Cl)cc1
",4.39734,0.729192453049,3.435804324845245
"COC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(OC)c(F)c1
",1.0202,0.8113808129629999,3.766725624834524
"Fc1cccc2c1OCC[C@@H]2[NH2+][C@@H]1C=CCCC1
",2.3214,0.799681069072,4.406837888985467
"CCCC(=O)N1CCC(C(=O)O[C@@H](c2ccc(F)c(F)c2)C(C)C)CC1
",4.2438,0.678107960994,2.766065604803387
"Cc1cc(-c2cnc(N3CCC(NC(=O)[C@@H]4CCCO4)CC3)nc2C2CC2)on1
",2.58142,0.826649524843,3.227407003429596
"COc1ccc(/C(C)=N/NC(=O)c2ccccc2O)cc1
",2.5548,0.667918999118,1.803746097616003
"CC(=O)Nc1ccc(I)c(C)c1C
",2.8664400000000003,0.785342108331,2.1768252703708164
"Cc1[nH+]ccn1CCNC(=O)c1cc(-c2ccccn2)[nH]n1
",0.8257200000000001,0.742182971001,3.3853113379559865
"COCCNC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C)c1
",3.27692,0.775438884875,1.7292899796501793
"COC(=O)c1ccc(Oc2coc3c(C[NH+]4CCCC[C@H]4C)c(=O)ccc-3c2O)cc1
",2.9864,0.606124598647,4.243189951396055
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1cccc(Br)c1O
",1.863,0.794706215112,4.734907915551914
"C[C@@H](C(=O)N1CCC2(CC1)NC(=O)c1cccnc1N2C)n1nnc2ccccc21
",1.5858,0.701762001046,3.770237240766532
"Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC(C)(C)C
",0.57862,0.902819905183,2.3116018187252165
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
",3.3719,0.511150892588,2.8023664908361283
"CCOCc1ccccc1NC(=O)NCCc1cc(Br)ccc1F
",4.4889,0.6944741778569999,2.0794923062524617
"CNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCc3ccc(C)c(C)c3)c2)C1
",3.75224,0.825057260538,2.578712757743657
"O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1
",1.9238,0.69583088498,2.9512407164492505
"Cc1noc(C)c1CC(=O)N1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1
",1.86914,0.825795045154,3.1392510322922984
"Cn1cc(C(=O)NNC(=O)[C@@H]2C[C@@H]2c2ccccc2F)c2ccccc21
",2.8821,0.707313700222,2.9410753431919243
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(C)cc4[C@H]3CC[C@@]21C
",3.92102,0.6892376270389999,4.04881458119734
"N#C[C@@H](C(=O)CCNC(=O)/C=C/c1ccco1)c1ccccn1
",2.07058,0.7932422939839999,3.099829557179905
"COc1ccc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccccc45)C3)C2=O)cc1
",2.8667,0.709770491868,2.771100359171765
"C[NH+](C)[C@H](CNC(=O)CCC(F)(F)F)c1cccc(F)c1
",1.47,0.774458199831,3.673696416626253
"c1ccc(COC2CCN(c3cnccn3)CC2)cc1
",2.6622,0.851782404288,2.0250911800068234
"CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)C1=O
",4.26504,0.381100174437,3.0992451057366583
"O=C1COc2ccc(C(=O)CNC(=O)NCc3cccs3)cc2N1
",1.7611,0.7248954506919999,2.4067552120167743
"C[C@@H]1CN(C(=O)CCSc2ccccn2)CC[C@@H]1c1ccccc1
",4.216,0.73390297709,2.964407728107352
"CN(C(=O)c1cccc(NC(=O)NCC(=O)N2CCCC2)c1)c1ccccc1
",2.7071,0.83295649457,2.019391967739585
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N[C@@H](C)Cc1ccc(O)cc1
",1.08522,0.7330394625900001,2.86189548356659
"Cc1nc2c(-c3ccccc3)cnn2c(NC(C)C)c1C
",3.83344,0.7676960111650001,2.330043098919784
"COC(=O)[C@@H](CNC(=O)[C@@H]1CN(C)CCO1)CC(C)C
",0.2685,0.7267891076080001,3.3415862506443035
"N#Cc1ccccc1C(=O)OCCC#Cc1ccccc1
",3.15688,0.484107379104,2.1754635447701265
"CCN(CC)S(=O)(=O)CCNC(=O)N[C@H]1CCCc2ccc(F)cc21
",2.1739,0.7735050705230001,2.9242907619455
"CC(=O)Nc1ccc(CN2CCO[C@H](c3ccccc3Cl)C2)cc1
",3.8719,0.885509174842,2.4242107912973374
"C[C@@H](C(=O)N[C@H](C)CC[NH+](C)C)c1ccc(Br)s1
",1.6534,0.821838815498,4.3769256248345245
"CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
",1.648,0.649147319387,3.091801955728555
"CCCCc1[nH]nc2c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
",4.27728,0.814162213964,3.164799479961043
"C[C@@H]1SCCC[C@@H]1Nc1cccc(Cl)c1Cl
",4.6894,0.803363971947,3.3538979049601725
"Cc1cccc(C)c1-n1nnnc1C[NH2+]CC1CC[NH+](CCO)CC1
",-1.37026,0.610603018189,4.465351236176642
"CC(=O)N(C)c1cccc(NC(=O)[C@H](C)Sc2ccccc2)c1
",3.7886,0.824131517316,2.418101978508576
"Cc1nn(C)c2sc(C(=O)N3CCC(C)(C)C3)cc12
",2.8153200000000003,0.798348596337,2.608621724589605
"CC(C)(C)C(=O)NCc1ncc(-c2ccccc2)o1
",3.0039,0.910716617698,2.0919937911297435
"CC1CCN(C(=O)c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)CC1
",4.8561,0.7739377332260001,1.8473363501705224
"CC[C@H](CC[NH3+])N1CCOCC1
",-0.2708,0.6573321896050001,3.694188976218598
"CCN(CC(C)(C)O)C(=O)Cc1ccc(OC)c(F)c1
",1.9962,0.872901162341,2.2805096996004366
"Cc1cc(C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)no1
",-0.21628000000000006,0.8420475655480001,3.6784098012590976
"COc1ccc(NC(=O)[C@@H](C)Sc2c([O-])on[n+]2C)c(OC)c1
",0.7092,0.621397530063,3.3770010856514343
"O=C(CNC(=O)c1ccc(Cl)cc1Cl)NC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1
",1.1902,0.57478039966,4.018655085277424
"Cc1cc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(C)c1Cl
",3.33604,0.542322201635,2.2845362159913343
"CCC[C@H](C(=O)Nc1ccc(OC)nc1)c1ccccc1
",3.6126,0.858765744906,2.376071306736144
"CC(=O)NCc1cc2n(n1)CCN(Cc1cccc(Cl)c1Cl)C2
",2.8418,0.913199166672,2.514913027411703
"CCOc1ccccc1-c1ccnc2nc(N3CCCCC3)[nH]c(=O)c12
",3.3741,0.7659690692710001,2.4490475056579917
"CC(C)(C)[C@H]1CCC(=O)[C@@H]([C@@]2(O)C(=O)Nc3ccc(Br)cc32)C1
",3.6203,0.762159703152,3.6962265599738413
"O=C1N=C([N-]c2ccccc2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1[O-]
",3.9975,0.442305098744,3.813362225187632
"CC[C@H](C)N(Cc1ccccc1)C(=O)Cn1cnc2c(oc3ccccc32)c1=O
",3.97,0.483058555622,2.7634981129225125
"CCC[C@](C)(CO)NC(=O)NCc1cc[nH]n1
",0.76,0.601374111654,3.692508114298377
"CC1(C)CN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CCO1
",2.8358,0.8260269720219999,2.396812232926372
"CCOC(=O)C1(C)CCN(C(=O)CSc2ccccc2Cl)CC1
",3.6239,0.5820674711399999,2.317976551819987
"CCc1nc([C@@H](C)OC)nc(Cl)c1I
",3.0044,0.6259070661399999,3.46374665037449
"[NH2+]=C([S-])Nc1cc(Cl)cc(Cl)c1
",1.0673,0.428228597328,3.408957907561684
"O=[N+]([O-])c1ccc2c(c1)=[NH+][C@@H](CS[C@H]1[NH+]=c3ccc(Br)cc3=[NH+]1)[NH+]=2
",-6.7716,0.247907962356,6.040906380759049
"CCOc1ccc([C@]2(C)NC(=O)NC2=O)cc1
",1.1399,0.7803863799590001,2.576723171581518
"C[C@@H](CC(=O)Nc1cccnc1Cl)[NH2+][C@@H](C)c1ccccc1
",2.7767,0.799913802813,3.543637898461129
"COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)cc1OC
",4.0964,0.550680512121,1.9080135062011239
"Cc1ccc(-c2ncco2)cc1NC(=O)/C=C/C(C)(C)C
",4.19082,0.825862320337,2.5529147079653267
"OCc1cc2ccccc2[nH+]c1N1CC[C@H](Nc2ccccc2)C1
",2.837,0.7715967639679999,3.4871280742593225
"COC(=O)C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc(Cl)cc1
",3.63758,0.778169026252,2.4356619994036937
"N#Cc1csc(CNc2ccc(Cn3cncn3)cc2)c1
",2.87168,0.779646556663,2.420410866089739
"Cc1ccc(CCC2CC[NH+](CC(=O)N[C@@H](C)C(=O)N(C)C)CC2)cc1
",0.81542,0.768468949033,3.7634729449984032
"COc1ccc(-n2nnnc2S[C@H](C)C(N)=O)cc1
",0.6368,0.8214245435590001,2.5013746559533114
"C[C@H]1CC[C@@H](C)CN1C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
",2.2279,0.837117089638,3.1106880236480148
"O=c1[nH]c(N[C@@H]2CCO[C@H]2c2ccccc2)nc2ccccc12
",2.8652,0.774694302324,3.1597359446671214
"COc1cccc2c1OC[C@@H](NC(=O)CNC(=O)c1ccc(C)c(C)c1)C2
",2.16174,0.850828949675,2.6408278181824816
"C[C@H]1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)C1CCCC1
",3.2030000000000003,0.795601901635,2.6030740707860165
"Cc1ccc([C@@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cc1
",3.53372,0.8971308196,2.304380606130953
"COc1c(C)cc(C(=O)[C@@H]2CCCN(C(=O)Cn3c(=O)oc4ccccc43)C2)cc1C
",3.34144,0.578407808449,2.8525006737260004
"C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2NC1=O
",3.1983,0.518251615272,2.8111667395567217
"C[C@@H](NS(=O)(=O)CCO)c1ccncc1
",0.0543,0.769780905455,2.775263581843351
"COC[C@@H](C)n1c(CCCl)nc2cc(C)cnc21
",2.7284200000000003,0.778438382624,3.141111727680503
"CC[NH2+][C@]1(C(N)=O)CCC[C@@H](Sc2ccccc2F)C1
",1.6678,0.875426810774,4.2814471480802005
"Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)nc2n1
",1.82184,0.577984305352,3.1385799408902724
"COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)c1
",4.9239,0.376624453174,3.051002062116332
"C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O
",2.346,0.491829513734,3.2300317455673637
"C[C@H](Cc1ccc(O)cc1)NC(=O)C[C@@H](O)c1cccc(F)c1
",2.7022,0.763616141295,2.764176654508752
"CC(=O)Nc1ccc(C[NH+]2CCCCC[C@@H]2c2cc(C)no2)cc1
",2.64162,0.903842948452,4.06846959146139
"O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1
",2.5279,0.543965313284,2.7000311479011856
"Cc1ccccc1C[NH2+]Cc1ccccc1Cl
",2.91202,0.8472371020720001,2.7887337717934604
"Cc1ccc(C(=O)N2CCC[C@H](CCc3ccccc3F)C2)cc1O
",4.32472,0.861914159061,2.503829930064581
"Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1cccc2ncccc12
",1.84552,0.589310620386,2.6489950279251997
"COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4nnc(C)s4)[C@@H]3c3ccccc3F)oc12
",3.32562,0.409440594552,3.385920294977528
"O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCC(c2nc3ccccc3s2)CC1
",3.4951,0.491900969245,2.3671626691018286
"Cc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2[N+](=O)[O-])cc1C
",2.79184,0.357854256232,2.2564896489043544
"Cn1ccnc(O[C@H]2CCC[C@@H]([NH3+])C2)c1=O
",-0.2878,0.776230765968,4.099227135729404
"CN[C@H](c1[nH+]ccn1C)[C@H](C)OC
",0.1346,0.7414442682510001,5.1358722565437445
"NS(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2F)CC1
",-0.145,0.8678430621600001,2.158576413954437
"CN1CCN(C(=O)[C@]23CC[C@H](c4nc5ccccc5nc42)C3(C)C)CC1
",2.5588,0.791450348776,4.070069637668628
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ncc([N+](=O)[O-])s4)CC3)CC2=O)cc1
",2.58992,0.541905157414,2.927412505622989
"CCC[C@@H](CS)CO[C@H]1C[C@H](C)CC(C)(C)C1
",4.5639,0.656709216457,3.884418208629105
"O=C(N/N=C/c1ccccc1)C(=O)Nc1cccc(Cl)c1
",2.4288,0.519060944911,1.8166866973552465
"COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",2.9922,0.813590802412,2.5476845603830203
"CCOC(=O)N(C)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.6519,0.6288511373569999,2.1496542525209303
"CCC[NH2+][C@]1(CO)CCC[C@@H]([NH+]2CCCC2)C1
",-0.6878,0.612636417373,6.111515163728693
"O=C([O-])c1cccn1CC(=O)N1CCc2ccccc2C1
",0.4365,0.8378821406829999,2.580985158893707
"Cc1cccc2[nH]c(CCC(=O)OCc3nnc(C)n3C)nc12
",1.98424,0.731830534314,2.4811880569975013
"C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C[C@H](O)c3ccccc3F)CC2)C1
",1.9812,0.857022679573,3.1607887838386817
"O=C1c2ccccc2N[C@H](c2c[nH]nc2-c2cccnc2)N1CC(F)(F)F
",3.6005,0.717270937861,3.3769079538363016
"Cn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2ccccc2c1=O
",3.9292,0.378633472233,2.194505181771353
"Cc1cc(S(=O)(=O)N2CCN(CC(F)F)CC2)c(F)cc1F
",1.84462,0.790885110781,2.3573267470172645
"C[NH+](C)CCC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",0.29408,0.808976843126,3.281798234512295
"O=C(NCCOC[C@H]1CCCO1)c1ccc(-n2ccnn2)cc1
",1.1927,0.786023640931,2.783051214933918
"COc1ccc(-c2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2C)cc1
",3.77222,0.670425077182,2.2853440424003453
"Nc1c(C(=O)NCCc2cccs2)sc2cccc(F)c12
",3.6566,0.7501336363400001,2.3093743896629397
"Cn1cc(C(=O)Nc2ccc(OC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])cc2)cn1
",1.243,0.385989798638,3.1728264127063355
"CNC(=O)c1cccc(Oc2ncnc3cc(Cl)ccc23)c1
",3.4351,0.787514677817,2.0365695110329103
"CO[C@@H](C)c1nc(CN(C)C(=O)N[C@H](C)c2cccc(C)c2C)cs1
",4.36994,0.795966042318,3.342289941806582
"CCOc1ccc(C[NH+](C)CC(=O)Nc2c(C)cc(C)cc2Cl)cc1
",3.00894,0.787317503027,3.3672352435508506
"Cc1c(/C=C/C(=O)Cl)cnn1C
",1.50712,0.5209430948170001,2.7565487729462994
"CC(C)COC(=S)S
",1.8737,0.478192712842,2.989212945699535
"C=C(Cn1cnc2ccccc21)c1ccccc1
",3.7497,0.6549187284820001,2.037067965904832
"CCC[C@H]1CC[C@H](C[NH3+])[C@H]([NH+]2CCNC(=O)C2)C1
",-1.172,0.613642962178,5.647864391271652
"CCOc1ccc(CNS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1OC
",4.5326,0.677790017491,2.084251914909675
"O=C(NCc1cccnc1OC1CCCC1)c1[nH]c2ccc(F)cc2c1Cl
",4.6068,0.6418599994699999,2.4508040683468977
"Cc1ccccc1OCC(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1
",2.06712,0.720236547577,2.6131654370953488
"CNC(=O)c1ccc(NC(=O)c2ccccc2OCCc2ccccc2)cc1
",3.92,0.636655320936,1.7222075446626608
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)c1c(O)cccc1O
",0.6154,0.65814070021,3.5845391585050685
"COc1ccccc1OC(=O)c1ccc(-n2cncn2)nc1
",1.8901,0.543476611877,2.0869510014175265
"CC1CCN(C(=O)c2ccccc2NC(=O)c2scnc2C2CC2)CC1
",4.1449,0.846856208711,2.398701422935593
"C[C@H](Sc1ncc(-c2ccc(F)cc2)o1)C(=O)Nc1ccc2c(c1)OCO2
",4.3287,0.630813868935,2.716549742816552
"COc1ccc(OC(F)F)c(CN2CCC[C@H]([NH+]3CCCC3)C2)c1
",1.9397,0.861368095148,3.9307265103608815
"COc1ccc([C@H]2CC(=O)c3cnc(Nc4ccc(F)cc4)nc3C2)cc1OC
",4.2892,0.6685510954389999,2.708216926638915
"Cc1nonc1OCC[NH2+]Cc1c(C(=O)N(C)C)nc2ccc(Cl)cn12
",0.52332,0.612299330042,3.7049709014763055
"CC[NH2+]Cc1cn(C[C@@H]2CN(C)CCO2)c2ncccc12
",0.4502,0.887418215085,3.924723740531857
"C[NH+](C[C@@]1(N)CCOC1)C1CCC(C)(C)CC1
",0.5877,0.773322879899,4.918007304414752
"CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cn(C)nc1OC
",3.5911,0.446759769714,2.3803464835431978
"C=CCNC(=O)[C@H](C)Nc1ccc(OCC)c(C)c1
",2.49632,0.741460781964,2.5093916594142893
"Cc1ccc(C)n1/N=C(\[O-])[C@@H](C)[NH3+]
",-0.7427600000000001,0.494783200056,4.730512956674792
"COc1ccc(N2C(=O)C[C@H](c3cccc(Br)c3)c3sc(=O)n(C)c32)cc1
",4.4182,0.574394554004,2.9375053485468534
"Cc1cccc2sc(NC(=O)CSc3nnc(CCc4nc5ccccc5s4)o3)nc12
",5.11342,0.319142373639,2.5509643967553988
"Cc1ccc(O[C@@H](C)C(=O)N2CC[C@H](C(N)=O)C2)c(Br)c1
",1.85862,0.901985225795,2.8105993658334825
"CC(=O)c1sc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)nc1C
",4.0818400000000015,0.6364125811169999,2.5578118127215
"Cc1cccc(NC(=O)[C@@H](C)SCCO)c1
",2.04752,0.8302959793539999,2.385061336477481
"C[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)C[C@H]1O
",3.4747,0.895250417335,2.7749974804445667
"CC(C)[C@@H](CS)COC1CCCC1
",3.1476,0.664618539307,3.1437505132358776
"O=C(N1CCOCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
",3.2916,0.5941187259399999,4.71317366615315
"O=C(Cc1cc(F)ccc1F)N[C@H]1CCC[C@@H](C2CC2)C1
",3.5923,0.880275603722,2.867643584594205
"CN(Cc1ccncc1)C(=O)c1cc(-c2cnc(C3CC3)nc2)nc2ccccc12
",4.2364,0.485163870904,2.4131037409610023
"CC1=C(CN(C)C[C@@H]2C=NN=C2c2ccc(F)cc2)[C@@H](Cl)N(C)N1
",2.4511,0.6553783732540001,4.382081292155245
"Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1
",4.22954,0.580866064158,2.664146351776832
"C[C@H]([NH2+]Cc1ccco1)c1ccc(F)cn1
",1.6383,0.8596375370799999,3.871640509478394
"O=C1CN(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)C(=O)N1
",2.0095,0.8012956180949999,3.290531995998577
"O=C(CSc1ccc(F)cc1)NCc1n[nH]c(=O)c2ccccc12
",2.4707,0.6975802635989999,2.1349752789064063
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2C[C@@H]2C)cc1
",1.0343,0.803347889238,2.789810081228305
"C[C@@H](C(=O)NCc1ccc(N2CCNC(=O)C2)cc1)c1cccs1
",2.1042,0.877484936214,2.798516476916065
"CS(=O)(=O)CCC[C@@H]([NH3+])C1([NH+]2CCCCC2)CCCC1
",-0.1967,0.7372089262929999,4.968391668508597
"COc1ccc(C(=O)Nc2ccccc2C(C)C)cc1OC
",4.0795,0.87108988059,1.6148181869471614
"Cc1ccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(C)cc2)C(=O)CS3(=O)=O)cc1
",3.46464,0.604257692858,3.396490961157731
"Cc1cccc2nc(CC[C@H](CC[NH3+])C(C)(C)C)oc12
",3.36312,0.892062800652,3.649222782394713
"Clc1cc(Cl)c(/N=C2/CCCCN2)cc1Cl
",4.4503,0.721036423063,3.098690013809871
"CCC[NH+](CC(=O)N(C)C)Cc1cc2ccccc2nc1N1CCCCC1
",2.1082,0.815904898362,3.657664796993145
"C=CCn1nnnc1S[C@H](C)c1nc(C(C)C)no1
",2.2188,0.593843561627,3.3305528852711626
"CC(C)CC/[NH+]=C(\O)Nc1c(NC2CCCC2)c2ccccc2oc1=O
",2.6001,0.36113486836,3.189006204640375
"C[NH+](C)CCOc1cc(CN[C@H]2CC[NH+]3CCC[C@@H]3C2)ccn1
",-1.0958,0.6291591383940001,5.429307338463527
"COC[C@](C)(CNC(=O)c1cscn1)NC(=O)c1cscn1
",1.1645,0.798849477541,3.5597137730192667
"CC1(C)OC(=O)C(=CNC(=O)c2cc(Cl)cc(Cl)c2)C(=O)O1
",2.4432,0.506138825886,2.7582832007330413
"Cc1ccc(C(=O)N(C)[C@@H]2CCc3ccccc3C2)cc1
",3.62452,0.8006703262260001,2.327360537505374
"C#CC[NH+]1CCC(Nc2cc(OC)cc(OC)c2)CC1
",0.7962,0.792895470908,3.679786240735567
"O=C(C[NH+]1CCCC1)N1CCN(c2ccccc2F)CC1
",0.153,0.8812411117810001,3.2569820819706314
"CC(=O)Nc1ccc(C(=O)N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)cc1
",4.3046,0.734902395715,2.6929625712189194
"O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)c1cccc([N+](=O)[O-])c1
",4.4361,0.167678293178,2.2300794044484458
"Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCCCC4)c23)cc1
",3.57634,0.633229668104,3.3149852369703563
"Cc1csc(CC(=O)C(C)(C)c2ccc(F)cc2)n1
",3.68002,0.8297498484999999,2.3378628488499604
"CCOC(=O)C1=C(C[N+](C)(C)C2CCCC2)NC(=O)N[C@H]1c1ccccc1
",2.8767,0.59134933765,3.2252193161581904
"Cc1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(S(C)(=O)=O)cc3)n2)c1
",2.75642,0.683119711901,3.084887221677155
"CO[C@@H](C)c1nc(CN(C)C(=O)c2ccc(F)c(F)c2F)cs1
",3.54,0.76102375868,3.096878824042076
"CC(C)=C1Oc2cc(OC(=O)C3CC3)cc(C)c2C1=O
",3.17942,0.464344185864,2.7559568210324628
"CCOC[C@H]1CCCN(c2cccc(C(=O)NC)n2)C1
",1.6941,0.896808635115,2.7251233197520914
"Cn1cc2c(n1)[C@@H](C(=O)NCCc1ccc(F)cc1)CN(C(=O)c1ccncc1)C2
",2.0527,0.705343311382,3.100611808487603
"COc1cc(/C=C2\C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)ccc1OCC(C)C
",4.264880000000002,0.497757766774,2.5353459511811938
"Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1
",3.72142,0.466048896154,3.087376523873528
"Cc1ccc(CNC(=O)c2cccc(OCc3cn4cc(C)ccc4n3)c2)cc1
",4.46014,0.510041510533,2.121324811631116
"Cc1ccc(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)c(C)c1
",2.9495400000000003,0.65683544895,2.3894106671863096
"COc1cc(C)ccc1C[NH2+][C@H](C)c1ccc(F)cn1
",2.36232,0.910256322216,3.5332674926844225
"COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1cccc([N+](=O)[O-])c1
",3.0895,0.19650371334,3.8267734722467353
"Cc1cc(F)ccc1CCNC(=O)Cc1cc2ccccc2[nH]c1=O
",2.87702,0.7454918656239999,2.0907985817887766
"C[C@@H](NC(=O)Nc1cccc2c1OCCO2)c1ccc(OC(F)F)cc1
",3.9419,0.8145908729960001,2.696047944998405
"CCN(CC)c1ccc(/N=N/[C@@H]2N(C)C=NN2C)cc1
",2.7206,0.7718507897939999,3.733638646530576
"CCNC(=O)[C@@H]1CCCN(C(=O)NCC(C2CC2)C2CC2)C1
",1.9803,0.792225495277,2.873313943869041
"O=S(=O)(N1CCC[C@H]1c1ccco1)N1CCCO[C@H]2CCC[C@@H]21
",2.3047,0.8482834445399999,3.6527321375450432
"CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1
",3.5845,0.563975630842,2.958625422083633
"O=C(C[NH+]1CCC[C@H](c2nnc3ccccn23)C1)Nc1cccc(Cl)c1
",1.7837,0.740837998247,3.997996975755663
"CCCc1nnc2n1N[C@@H]([C@@H]1C=C(CC(C)C)N=N1)S2
",2.9703,0.8968397729,4.6046440104283795
"COC(=O)C(C)(C)C[NH2+][C@H]1CCc2ccccc21
",1.4365,0.8276290759739999,3.759456035372812
"CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1
",5.0418,0.5902550821589999,3.1415064539790465
"CCc1nn(C)c(NCc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c1[N+](=O)[O-]
",1.5574,0.4042021691480001,3.2486090743374207
"NC(=O)NC(=O)CCSc1ccccc1N
",0.9459,0.545641542309,2.1424131606630183
"CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)CC1
",3.4651400000000003,0.7136119176189999,2.424506070733459
"COC(=O)c1cc(=O)n2nc(C)c(=O)nc2s1
",-0.39378,0.666353523059,2.5484853109375454
"C[C@@]1(CNC(=O)c2cnc(Oc3ccccc3)cn2)CCCC[C@@H]1O
",2.9399,0.865414352439,3.2452345119423285
"Cc1cc2nc(COC(=O)c3ccc(Cl)cc3)cc(=O)n2o1
",2.60632,0.69196623161,2.3798035060701306
"N#Cc1ccc(-c2n[nH]c3c2CN(CCn2c(=O)oc4ccccc42)CC3)cc1
",2.91458,0.5782589860149999,2.5925023875845743
"Cc1nn(C)c2ncc(NC(=O)NCCCn3cnc4ccccc43)cc12
",2.83822,0.5299118072460001,2.376565606808436
"CCS[C@@H]1CC[C@H](NC(=O)N(CCCO)[C@@H]2CCc3ccccc32)C1
",3.7421,0.754341666288,3.670974685707668
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CC/C=C/c1ccccc1
",3.3280000000000003,0.8044954253640001,2.919290880907353
"CC[C@H]1CN(C(C)=O)CC[C@@H]1[NH2+][C@@H](C)c1ccc(C(F)(F)F)cc1
",2.9768,0.88770752191,4.086524152929328
"C[C@@H](O)[C@](C[NH3+])(Cc1ccc(Br)s1)c1ccccc1
",2.6138,0.860390911366,3.8120159638475335
"O=C(Nc1ccccc1F)c1ccccc1Nc1ccccc1
",4.8216,0.693410811814,1.5467193366936964
"CCn1nnnc1COc1cccc(C(=O)NCC(=O)N2CCOCC2)c1
",-0.1394,0.7405520643600001,2.3035022931989677
"O[C@@]1(C(F)(F)F)CC[NH+](CCCOc2cccc(Cl)c2)C1
",1.6909,0.814837941662,4.303050238372922
"Cn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)ccc1=O
",2.1118,0.942245100703,2.44047028026368
"COc1ccc(C(=O)NCc2cccc(COc3ccccc3)c2)nn1
",2.9942,0.702501860919,1.9687481129454432
"C[C@@H]1CCCN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)[C@@H]1C
",0.882,0.778139051446,4.6001257542619625
"N#CC1=C(N)Oc2[nH]nc(-c3ccccn3)c2[C@@H]1c1ccc(O)cc1
",2.39548,0.663032793028,3.304956230172923
"CC(C)C[C@H](CNC(=O)C[C@@H]1Sc2ccccc2NC1=O)[NH+](C)C
",1.1649,0.7003006119140001,3.9919356601752853
"CCOc1cc2[nH]c(=O)n(CCC(C)C)c(=O)c2cc1OCC
",2.5333,0.8491768923370001,2.2324144982485588
"Cc1cccnc1C[C@H](Cl)c1ccc(F)cc1F
",4.19082,0.730160498583,2.7587197276805053
"CC(C)C[NH2+][C@H]1CCOC2(CCCC2)C1
",1.6976,0.7628452477490001,4.8574190459735815
"OCC[NH+](C[C@@H]1COc2ccccc21)C1CCCC1
",0.9824,0.841223401625,4.390510790718775
"C[C@@H](NC(=O)COc1ccc(I)cc1)c1ccc(F)cc1
",3.6865,0.758204925493,2.217003796957785
"CCc1ccc(Nc2ncnc(NC3CCCC3)c2N)cc1
",3.7193,0.7617321373710001,2.113632972571372
"Cc1cccc(C[NH+](C)C[C@]2(C(=O)[O-])CCOC2)n1
",-1.43868,0.7485079993870001,4.7199134965035565
"COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)CC2(O)CCCC2)cc1
",3.9295,0.749249902027,2.653993068721414
"CC(C)CCO[C@H](C)C(=O)N(C)C1CCS(=O)(=O)CC1
",1.4732,0.7526920486929999,3.032653409126471
"CCNC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
",3.4355,0.829316872665,1.7857257904153556
"COc1ncccc1NC(=O)c1ccccc1F
",2.4816,0.903903842303,1.7202271906977966
"CC[C@@H](C)NC(=O)c1cc(F)c(F)c(F)c1F
",2.7713,0.494999342925,2.5977745478648107
"CON(C)C(=O)c1cc2ccc(Cl)cc2nc1C
",2.83002,0.7781934417440001,2.225748550010753
"COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(CC#N)cc1
",2.92178,0.668890865243,1.941501792204603
"Cc1ccc(CN(C)C(=O)c2cc(COc3ccc4sc(C)nc4c3)on2)o1
",4.34534,0.461029986769,2.583797544662664
"CCn1cc(NCc2ccc(OC)c(CN3CCOCC3)c2)c(C)n1
",2.66432,0.833612414381,2.3038973900227955
"Fc1cccc(C[NH2+][C@@H]2CCCc3cccnc32)c1
",2.3617,0.899152224307,3.59801849796036
"Cc1cccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1
",2.6861200000000003,0.9043987491,1.7725723900227948
"CC(C)n1nnnc1COc1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1
",3.6404,0.675523128477,2.772834475957067
"CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
",3.0663,0.926532547815,1.6570136078218276
"CCc1nn(C)cc1C(=O)N(CC)C[C@@H]1CCCO1
",1.6236,0.8195797809469999,3.023074220539668
"Cc1c(Cl)cccc1NNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",4.04522,0.609875705342,4.594218399809027
"Cc1cccc(CCNC(=O)[C@@H]2C=C[C@@H]([NH3+])C2)c1
",0.8403200000000001,0.770855167383,3.6728168013051135
"O=[N+]([O-])c1c(N[C@H]2CCCc3cc(OC(F)F)ccc32)nc2ccccn12
",4.3334,0.5087027497,3.1438394223677713
"C[C@H]1CCN(C(=O)[C@@H](C)Sc2ccccc2Cl)C[C@@H]1O
",3.0499,0.861994309948,3.2191146645028836
"O=C(NCc1ccc(F)cc1)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
",3.1664,0.4386253037740001,2.7877146396902948
"COC(C)(C)c1noc(C[C@@H]2NCCNC2=O)n1
",-0.4184,0.7869624855089999,3.6401658815266575
"Cc1ccc(-n2nc(C)cc2NC(=O)COc2c(Cl)cccc2Cl)cc1
",4.81344,0.6503248406700001,2.082188393573249
"Cc1c(C(=O)N2CCC[C@@H](n3cc[nH+]c3)C2)sc2ccc(F)cc12
",3.44172,0.687080975608,3.767085038788976
"COc1ccc2cc(C[NH+](C)CC(=O)Nc3ccccc3F)ccc2c1
",2.6409,0.7130187225390001,3.1978456580961168
"O=C(CN1CCc2nc(NC(=O)c3ccccn3)sc2C1)Nc1cccc(C(F)(F)F)c1
",3.806,0.585192615049,2.41175058432324
"O=C(CC[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1)N1CCCC1
",2.6329,0.856875259998,3.3913351515854995
"Cc1noc(C)c1N(C)CCCS(C)(=O)=O
",1.16234,0.789656270062,2.714862761062617
"CCc1ccc(NC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cc1F
",3.2403,0.8493031511169999,3.0414744125405844
"O=C1NCCCC[C@@H]1[NH+]1CNC(=S)NC1
",-2.0673,0.41457353118,4.961661592227747
"COc1ccccc1-c1cc(Cn2c(S(C)(=O)=O)nc3ccccc32)on1
",3.1517,0.518834352067,2.355705382417442
"CO[C@]1(C)C[C@H](NC(=O)COc2ccc(N3CCCC3=O)cc2)C1(C)C
",2.512,0.845254667958,3.3736646883062704
"CC[C@H](CSC)[NH2+][C@H](C)c1ccccc1C
",2.7610200000000003,0.8015375359550001,4.1123506322329
"Cc1ccc([C@H]2CCC[NH+]2Cc2cc(C(N)=O)cs2)cc1C
",2.38384,0.894465649366,4.359281322778746
"CCOCCN(C)C(=O)Nc1cccc(C(=O)N2CCCC2)c1
",2.4228,0.819201414862,2.0001875836247223
"Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)c1
",1.91022,0.89942828388,2.8275370746624238
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2oncc2C)C1
",0.36982,0.856086355718,4.483287952236502
"CCS(=O)(=O)c1ccc(N2CCC(NC(=O)[C@H](C)CSC)CC2)cc1
",2.5643,0.780880580282,2.786860661611051
"Cn1cnnc1[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2)C1
",2.2535,0.8620625498710001,2.6554477389980864
"O=C(NCCCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)c1ccco1
",3.0296,0.6489372411500001,2.715856491374712
"C[C@H]1C[C@@H]1C(=O)N1CCN(CC(=O)N(C)Cc2cnn(C)c2)CC1
",0.1787,0.790698188967,3.0743321636717877
"CC(C)C[NH+]1CC[C@@H](C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C1
",0.0703,0.828303964262,4.253109896557714
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NCc1ccc(N(C)C)cc1
",1.2561,0.853416710844,3.6084075695453217
"CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(=O)NCc3ccsc3)c2)n1
",2.3157,0.590018644568,2.545295192607252
"CCOc1ncccc1CNC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",3.3064,0.506038557577,2.262072613828918
"CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(OC[C@H]3CCCO3)c(Br)c2)c1
",4.7875,0.6025939594749999,2.6206205102509554
"C[C@](O)(CCc1ccccc1)CNC(=O)C(=O)Nc1ccon1
",1.1131,0.701433814573,2.898874323183133
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)CCc1nc(-c3cccnc3)no1)CC2
",0.3422,0.8867872029680001,4.9421068287020145
"COc1cc([C@@H](O)c2nccn2C)cc(OC)c1OC
",1.5276,0.906567038039,2.665282362814292
"COc1ccc(CCC(=O)Nc2ccccc2SC)cc1OC
",3.997,0.7517859347820001,1.8017146842164369
"COC(=O)CCNC(=O)C[NH+]1C[C@@H](C)CC[C@@H]1C
",-0.631,0.672104189224,4.529998333921683
"O=C1COc2ccc([C@@H](Cl)C(F)(F)C(F)F)cc2N1
",3.1978,0.676912915635,3.463507670552474
"Cc1cc(F)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
",3.82432,0.827254409593,1.921771797155968
"COc1cccc(CC(=O)N[C@@H]2CCc3[nH+]c(C)cn3C2)c1
",1.29292,0.935444360115,3.622037417117105
"CCC(=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccn2)c1
",3.4074,0.918840537802,2.4724796876184065
"C[C@@H]([NH2+][C@@H]1CCCc2ccc(Br)cc21)c1cnn(C)c1
",2.8846,0.91229715818,4.099563038768459
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)c2nc3ccccc3s2)cc1
",4.580419999999998,0.404807172227,2.22499808562487
"CCC(=O)c1cn(Cc2ccccc2F)c2ccccc12
",4.4214,0.620910221158,1.9303151588937089
"Cc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1
",2.38882,0.846332458473,1.54302208197063
"C[C@H](C#N)Oc1c(F)cc(CC[NH3+])cc1F
",1.04008,0.846435468793,3.815839739469837
"COc1ccc(NC(=O)c2ccc(C(N)=S)cc2)cc1Cl
",3.2351,0.835489995362,1.6954653710952992
"CC1(C)C(n2c(SCC(=O)[O-])nc3cnccc32)C1(C)C
",1.8804,0.811664426293,3.286449664388213
"Cc1cccc(Nc2ncnc(NCCC3=CCCCC3)c2N)c1
",4.41322,0.657016631917,2.417376100693316
"Cc1cccc(CN2CCCN(c3cccc(C(=O)NCC[NH+](C)C)c3)C2=O)c1
",1.70162,0.7558039061920001,2.8652797432848285
"COc1ccsc1CN1CCO[C@@H](c2cccc(F)c2)C1
",3.4693,0.844403797291,2.904707094882424
"Cc1ccc2c(CC(=O)NNC(=O)c3cccnc3)coc2c1
",2.13992,0.7286251434000001,2.169074738008799
"CCc1ccccc1N1C[C@H](C(=O)NCC(=O)Nc2c(C)cccc2C)CC1=O
",2.97364,0.7842275742110001,2.551144060816652
"O=C(c1cc(Br)c[nH]1)N1CCc2ccc(Cl)cc2C1
",3.6291,0.824079557331,2.303610481986057
"CCC[C@@H](CCO)CNc1nccnc1C#N
",1.5588799999999998,0.754649102749,3.2297465758368378
"CC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1
",2.5558,0.803671884278,2.7002554814135347
"CC(C)(C)OC(=O)Nc1ccc(-c2cccc(Cl)c2C(=O)[O-])cc1
",3.7175,0.892337477798,2.2991497270669417
"Cc1cccc(C(C)(C)NC(=O)Nc2ccccc2OCCC(N)=O)c1
",3.30602,0.6986937905600001,2.1886448740790474
"O=C(c1ccc(F)c(COCC2CC2)c1)N1CCC(O)CC1
",2.3492,0.909149878735,2.1802111983778243
"Nc1c(N(CC(=O)N2CCCCC2)C[C@H]2CCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1
",1.165,0.6751097406859999,2.96927401063971
"C[C@H]1CN(Cc2cnc(Cl)s2)[C@@H](C)C[NH2+]1
",0.9525,0.8554919395239999,4.7461196912729005
"CCC[NH+]1CCCn2nc(CNS(=O)(=O)c3cccc(OC)c3)cc2C1
",0.5688,0.751502498547,3.9539279865784462
"O=c1[nH]c(Cn2c(-c3ccccc3)noc2=O)nc2sc3c(c12)CCCC3
",2.7284,0.586837346658,2.5942352120814505
"CNC(=O)CCc1csc2nc(-c3ccc(Cl)cc3)cn12
",3.3948,0.78505089616,2.3213720819706314
"Cc1cc(C)cc(C2(CNC(=O)[C@H]3CC(=O)N(C4CC4)C3)CCCC2)c1
",3.24234,0.868312622365,2.9915201262418183
"O=C([C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1)N1CCOCC1
",2.6674,0.507893496709,3.70640055417172
"C[C@H]1C[C@H](C)CCN1C(=O)Nc1ccccc1O[C@@H]1CCOC1
",3.5066,0.906647420763,3.265403956770593
"COc1cccc([C@H](CNC(=O)[C@H](C)n2cccn2)[NH+](C)C)c1
",0.4547,0.795884332386,3.8708564622010586
"Cc1ccc([C@H](C)[NH2+]C[C@@H]2CC[C@H](C(N)=O)O2)cc1[N+](=O)[O-]
",0.56052,0.6017287651609999,4.350106422102397
"CSC1(CNC(=O)C(=O)Nc2ccc(F)cc2Cl)CCOCC1
",2.446,0.8089795302439999,2.832867417204604
"Cc1ccc(-c2nc(CNC(=O)c3ncn[nH]3)[nH]c2-c2ccccn2)cc1
",2.49522,0.506160120668,2.554854296794204
"CCOc1cccc(C(=O)NC(=S)NCc2ccccc2)c1
",2.8898,0.826633971233,1.7229695110329108
"COC(=O)[C@H](CC(C)C)NC(=O)c1ccncc1Cl
",2.0525,0.8442873928479999,2.5087121954393514
"O=C(CSc1nc(Cc2cccs2)n[nH]1)NC[C@H]1CCCO1
",1.8443,0.758234012835,3.1427523452658788
"COCC1(C(=O)N[C@H]2C[C@H]3C[NH+](C)CCN3C2)CCC1
",-1.1095,0.7235812786110001,4.814557926241143
"CC(C)CC(=O)N(Cc1cccc(F)c1)C[C@H]1CC(c2cccc(F)c2)=NO1
",4.5327,0.670697337609,2.8603154841311937
"O=C(NCCc1cn2ccccc2n1)c1ccc(OCC(F)F)nc1
",2.3457,0.71374978558,2.5323935438689507
"CCOC(=O)CN1CCN(c2ccccc2OC)C(=O)[C@H]1C
",1.2954,0.776161811971,2.606904864423896
"COc1ccc([C@H](NC(=O)c2ccc[nH]2)C2CCOCC2)cc1
",2.9210000000000003,0.8839605258600001,2.7790747612295874
"COCC/C(Nc1ccccc1Cl)=[NH+]\C(C)(C)C
",2.066,0.651248208843,3.055913071203845
"COc1ncnc2c1nc([C@@H](C)Cl)n2CCc1ccsc1
",3.4389,0.661068438124,3.2028989990438355
"CCc1nn(C)cc1NC(=O)c1cnc(OC(C)C)c(Cl)c1
",3.0704,0.907197564831,2.6045425879559865
"COc1ccc([C@H](O)[C@H](C)NC(=O)CN2CCCCCC2=O)cc1
",1.6359,0.8358272950550001,2.836962118791297
"CC[C@H](Nc1ncnc2sc(C)cc12)c1c(C)noc1C
",4.16776,0.752901011514,3.2908082298130665
"CCn1c(S[C@@H](C(=O)N(C)C)C(C)C)nnc1-c1ccccc1
",3.1699,0.7517062661920001,2.7258032834536308
"C[C@@H](OCC1CC1)C(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1
",3.1348,0.7962281833239999,2.9889207768730386
"Cc1ccc(OCC(=O)NC[C@H](c2cccs2)[NH+](C)C)c(C)c1
",1.74574,0.8166777146269999,3.4003719304316538
"C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccccc1OC(F)(F)F
",3.3161,0.861161091126,3.750739371412873
"CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc(Br)cc1
",0.9176,0.779851397282,3.820837649154457
"Cc1nnc2n1CCC[C@H]2NC(=O)N[C@H](C)c1nc(C2CCCC2)no1
",2.52242,0.8663258170379999,3.5600459959985784
"C/C(=N/NC(=O)COc1cccc(Br)c1)c1ccc(N2CCOCC2)cc1
",3.2049,0.5543102446270001,2.13680702692678
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)N1CCNC(=O)C1
",1.25472,0.81308834677,2.380955082330489
"Cc1ccc(NC(=O)C(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C
",3.2456400000000003,0.7827815482610001,2.3051746332702567
"C=CCN1C(=O)/C(=C/c2ccc(N(C)CCC#N)cc2)SC1=S
",3.4236800000000005,0.440637098252,2.6047671768199887
"Cc1ccc([C@H](C)[NH2+]CC2CC[NH+](C)CC2)cc1F
",0.6832199999999999,0.8139678287450001,4.943423422281323
"O=C(C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)c[nH]c1=O
",1.9013,0.8982777474950001,2.898179705471636
"Cc1ccc(CNC(=S)Nc2ccc(C)c(C)c2)cc1
",4.09846,0.7987633520090001,1.6714103008859436
"CCO[C@@H](C)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",1.2583,0.8686091516079999,3.6962559221207587
"Cn1ncc2c(Nc3cccc([N+](=O)[O-])c3)ncnc21
",2.0151,0.579889381572,2.2192234876991286
"CC(=O)NC[C@H]1CCCN(/C(=C/C#N)c2ccc(F)cc2)C1
",2.53828,0.8680168320180001,2.9797609194212527
"O=C([C@H]1C=c2cc(Cl)ccc2=[NH+]1)N1CCN([C@@H]2C=CC(=O)N(c3ccccc3)N2)CC1
",-1.2192,0.667361488041,4.402442363983468
"CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3cn4ccc(C)cc4n3)CC2)C1
",3.83722,0.5812050600600001,3.411318911734828
"COc1cccc([C@@H](C)CC(=O)NCc2cc3ccccc3[nH]2)c1
",3.9865,0.6956522130580001,2.550042229424428
"CCc1nc(CNc2ccccc2S[C@H](C)CC#N)no1
",3.63838,0.766447844338,3.1448905375053737
"C[NH+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2ccnc(OC(C)(C)C)c2)C1
",1.3981,0.899796953498,4.388979473957324
"Cc1cccc(C(C)C)c1NC(=O)C(=O)N[C@@H](C)c1ccccc1
",3.93432,0.808900200648,2.372820490293993
"COc1ccc(CNC(=O)[C@H](NC(=O)[C@H]2C=c3ccccc3=[NH+]2)C(C)C)cc1
",-0.9847,0.606346910173,3.6588566432131593
"COc1cccc(-c2noc(Cn3cc(-c4nc(C)no4)ccc3=O)n2)c1OC
",2.32222,0.485012316244,2.578979101317333
"COc1cccc(CNC(=O)NCc2cc[nH+]c(N3CCO[C@@H](C)C3)c2)c1
",1.7338,0.8170612312659999,3.4900669025798656
"C[C@@H](c1cc(F)cc(F)c1)[NH+]1CC[C@@H](C(=O)[O-])[C@H]1C
",0.069,0.866829761585,5.0811060536006325
"CC[C@@H](Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1)C(=O)[O-]
",1.8457,0.480804449741,3.235316255738214
"COC[C@@H](NC(=O)c1ccc(C)cn1)c1ccc(F)c(F)c1
",2.78572,0.918339797272,2.614574725710151
"O=C(NCC1CC1)N/N=C1\CCn2cccc21
",1.3051,0.766860991779,2.9412364405532716
"Cc1ccccc1[C@@H]([NH2+]CC1(CO)CC1)C(C)C
",2.02802,0.797702866645,3.8175778375706138
"CC(C)(C)N(Cc1ccccc1)C(=O)C[NH+]1CCC[C@@H](c2ncc[nH]2)C1
",1.9993,0.86633166838,4.255146445063027
"COc1ccc([C@H]2CCCCCN2C(=O)Cn2cnc3sccc3c2=O)cc1
",3.6105,0.657484670001,2.716555060026465
"C[C@@](O)(CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1)c1cccs1
",3.2236,0.7671840904189999,3.5880282583306844
"C[NH+](C)C1([C@@H]([NH3+])[C@@H]2CCOC3(CCSCC3)C2)CCCC1
",0.7466,0.8205934597210001,5.750581505578753
"OC1(C(F)(F)F)CC[NH+](Cc2cc(-c3ccccc3)no2)CC1
",1.8137,0.910296300088,3.6816112522637754
"CC(C)[C@@H](CCO)NC(=O)N[C@H](C)c1cc(F)ccc1N1CC[NH+](C)CC1
",0.9276,0.576441740066,4.1763248301193
"COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@]1(O)CCO[C@H]1O2
",1.2569,0.795632080431,4.121238930434438
"CCN(C(=O)c1[nH]c(C)c(C(=O)OC)c1C)[C@@H]1CCCC[C@H]1C
",3.45894,0.845714681561,3.2204347112705367
"C[C@H](O)C[C@H](C)CNC(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",1.3992,0.7079672544300001,3.4071222037472886
"Fc1ccccc1CCNCc1ccc(Cl)cc1Cl
",4.4648,0.7685462500910001,1.775207917883492
"CO[C@@]1(C)C[C@H](NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)C1(C)C
",2.6424,0.8571466548219999,3.3716168311156935
"COC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc3c(cc21)OCCO3
",0.7459,0.6169321792119999,3.2431913899063707
"COc1ccccc1/C(N)=N\O
",0.7897,0.300028172178,1.830548554414829
"Cc1nc(Br)ccc1NC(=O)C(=O)N[C@@H](C)CC(C)C
",2.64182,0.650512198218,2.92182670375637
"COc1cccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
",2.9057,0.554972388079,2.0158577367183543
"CN(C(=O)CCc1c[nH]c2ccccc12)[C@H]1CCc2ccccc2C1
",4.1164,0.737451264029,2.6251456664216075
"CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@]1(C)CC1(Cl)Cl
",3.0001,0.791710693715,2.9743215901369524
"CC/[NH+]=C(/NCc1ccccc1[N-]S(C)(=O)=O)N1CC[C@@H](O)C1
",-0.7359,0.506379966404,4.48648154581627
"CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)Nc1nccs1
",1.0908,0.822899148853,3.105241730058201
"Cc1cc([O-])c(C2=Nc3c(C(N)=O)cnn3[C@H](c3ccc(Cl)c(Cl)c3)C2)c(=O)o1
",2.73792,0.6776399302159999,3.731475492440585
"CCCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccco2)C1
",1.7377,0.832899797081,2.653804591877828
"CCCC(=O)c1ccn(CC(=O)NCC2CC2)c1
",1.9971,0.754115114039,2.4101012721457606
"CC(C)c1cccc(N2C[C@H](C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)CC2=O)c1
",2.5338,0.50193844303,3.3791755765423472
"C[NH2+][C@H](Cc1ccccc1OC)C(C)(C)N1CCOCC1
",0.9103,0.859911329293,3.530341997740056
"O=C(c1ccccc1OC1CCN(c2nccs2)CC1)N1CCCCC1
",3.817,0.7944324972650001,2.2419164025505744
"[NH3+]NC[C@H]1CSc2ccccc21
",0.6224,0.668790861612,3.9158688081513713
"CC[C@H]1CCC[C@@H]([C@H]([NH3+])c2cccc(C(F)(F)F)c2F)C1
",4.3439,0.7707185534250001,3.912170410044165
"COc1ccc(C(=O)N2CCCN(C(C)=O)CC2)c(OC)c1
",1.3982,0.8556562971289999,1.8315195740846129
"Cc1ccc(NC(=O)N2CCN(c3ncccc3F)CC2)cc1
",2.88322,0.919713848799,1.91341389884796
"CCn1ncc(Br)c1C(=O)NC[C@@H](C)c1ccc(F)cc1
",3.3381,0.878966003679,2.6988875401578944
"COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1
",4.0338,0.438031859445,2.3387901340259063
"CCn1c2ccc(F)cc2c2nnc(NN)nc21
",1.4241,0.533089334363,2.5178253807430457
"C[C@@H](c1ccco1)[NH+](Cc1csc([N+](=O)[O-])c1)C1CC1
",2.5578,0.656129221753,4.555022422805474
"CC(C)CNC(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12
",4.3294,0.661311254305,3.1116440122839943
"COCc1ccc(SC[C@@H]2CCCN(S(C)(=O)=O)C2)cc1
",2.5967,0.750749489284,2.7125811111689995
"CCOC(=O)c1ccc(NC(=O)N[C@@](C)(CO)C2CC2)cc1
",2.1458,0.7051936519419999,2.7521171973368848
"CCCn1cc[nH+]c1CN1CCN2C(=O)CN(C)C(=O)[C@@H]2C1
",-0.8029999999999999,0.765175787402,4.115306328850533
"Cc1ncn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(=O)c1C
",1.73724,0.816335975364,2.3949039949581667
"COC(=O)[C@@H](CO)NC(=O)N[C@@H]1CCOC1
",-1.3916,0.548229685362,3.0463195133517798
"CC[NH+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc(-c2cccs2)oc1C
",0.41962,0.7201263381049999,4.252913502847892
"BrCCc1cn([C@H]2CCO[C@@]3(CCSC3)C2)nn1
",2.4427,0.797170978976,4.667471874273477
"Cc1ccnc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1
",1.70152,0.570402064182,4.235306071447768
"CCC1=NN(C(=O)c2ccc(OC)cc2)[C@@](O)(c2cccc(OC)c2)C1
",3.161,0.8827057102299999,2.8299563749246417
"CC(C)[C@H](C(=O)Oc1cccc(-n2cccn2)c1)N1CCCC1=O
",2.4247,0.624791240948,2.9553824812442184
"CC1CCN(C(=O)C[C@H](c2ccccc2)C(C)C)CC1
",4.0748,0.779413521539,2.4468735366404677
"CCOC(=O)[C@@H](Cl)CC
",1.5669,0.4551684725770001,2.8492541550679924
"C[NH2+]C[C@]1(c2ccc(OCC(C)C)cc2)CC[C@H]1C
",2.5823,0.835507684191,3.8668467330783014
"COc1ccc([C@@H](CC(=O)[O-])C2CCCCC2)cc1Cl
",3.1525,0.826657648869,3.0210933168602474
"O=C(NC(=S)NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1
",4.6628,0.59065134393,2.0044999263350634
"Cc1[nH+]ccn1CC[C@@H]1CCCC[NH+]1Cc1cccc(F)c1
",1.77742,0.8767120352399999,5.142495575260135
"O=C(NCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccoc1
",1.8867,0.8620261646140001,2.536421175767634
"COc1cc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)ccn1
",4.3499,0.8157370975839999,2.7740362193410646
"CC(=O)N[C@H]1CCC[NH+](CC(=O)N(C2CC2)[C@@H](C)C2CC2)C1
",-0.0407,0.744734668556,4.7041825759485505
"COc1cccc(C(=O)N(C)[C@@H]2CCN(c3ccccc3)C2=O)c1OC
",2.5813,0.826055128484,2.6501744992660545
"COc1cc(OC)cc([C@@](C)(O)c2cccs2)c1
",3.0211,0.912232619716,2.8689074199881954
"CC(C)(COc1cc(F)c([N+](=O)[O-])cc1F)C(=O)NN
",1.2679,0.371379424973,2.720281180006822
"CCCc1cc(=O)[nH]c(S[C@@H]2CC[C@@]([NH2+]C)(C(=O)[O-])C2)n1
",-0.9511,0.692070418414,4.9448433418211994
"CCCN1C(N)=[NH+]C[C@]1(C)c1cc(OC)ccc1OC
",0.0399,0.82053694059,3.746362362814292
"COCCN1C(=O)c2ccccc2N[C@]1(C)c1ccc2ccccc2c1
",4.2268,0.737922871874,2.8009565603830198
"Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc2c(c1)OCCCO2
",3.06462,0.7998473776180001,2.088607452041624
"Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccncc4)nn3)CC2)cc1
",2.35792,0.675355973891,2.131033185688304
"C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]C(C)C)C2
",1.0872,0.8205428750689999,4.089278635090372
"COc1cccc(NC(=O)C[NH+]2CCC(Nc3nc(C)c(C)c(=O)[nH]3)CC2)c1
",0.49324,0.590859349652,3.5235941074669466
"CCCCSc1nnc(NC(=O)CC(C)C)s1
",3.4149,0.460170414222,2.2155268109731256
"CC[NH+]1CCC[C@H]1CN(C)c1nc(C2CC2)c(CO)s1
",1.0162,0.834755556373,4.845747148080201
"CCc1ccccc1NC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C
",4.2589,0.7065645713330001,2.3568558406704514
"Cc1cc(O)nc(SCC(=O)Nc2ccccc2-c2ccccc2)n1
",3.88842,0.521160882889,2.038945466945874
"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2C)c(Br)c1
",2.23024,0.8797147158609999,2.43569363098076
"COC(=O)[C@H](NC(=O)c1cccc2ncccc12)c1ccc(C)cc1
",3.18732,0.733272088937,2.3815079365651237
"CCS[C@H]1CCCC[C@@H]1NC(=O)NCCC(=O)Nc1cccc(C)n1
",3.08212,0.685751693165,3.2188078597213114
"C[C@H]1C[C@H]1C(=O)OCC(=O)C1=CC(C(=O)N2CCCC2)=NC1
",0.7581,0.7144383657960001,3.7175131903294933
"CC(C)Cc1nnc(NC(=O)c2ccco2)s1
",2.5819,0.90419587266,2.2140435049174787
"CCCc1nn(C)c2c([S-])nc(-c3cc(S(=O)(=O)N4CC[NH2+]CC4)ccc3OCC)nc12
",0.855,0.404257634046,3.813406357780552
"Cc1cc[n+]([C@@H]2[C@@H](c3ccc(Br)cc3)C(C#N)=C(C(C#N)C#N)N[C@]2(O)C2CC2)cc1
",3.51276,0.643517186351,4.461664943831098
"Cc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccco1
",2.21082,0.858977366115,2.7247369860942943
"C[C@H]1CN(c2ccc(NC(=O)CCc3ccco3)cc2)CCO1
",3.076,0.910195621397,2.5182669541113327
"Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1
",3.07076,0.631933991495,2.241074050088244
"Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1
",2.61134,0.584189291395,3.0295396069283447
"CN(CC[C@@H]1CCCC[NH+]1C)C(=O)Nc1cnn(-c2ncccn2)c1
",0.5833,0.847409623565,4.325417204250021
"CS[C@@H]1CC[C@H](NC(=O)NCCCc2c(C)noc2C)C1
",2.80734,0.787738079445,3.3587549274885986
"CC(=O)NCc1ccc(/C([O-])=N/S(=O)(=O)c2cccs2)s1
",0.9415,0.654522628212,3.0647664321032564
"COCc1ccccc1CNC(=O)N[C@@H](C)c1cnn(-c2ccc(F)cc2)c1C
",4.0266199999999985,0.610924628674,2.6840464164555917
"CCOC(=O)C1=C2C(=O)N=C(CN(C)Cc3ccccc3C)N=C2O[C@H]1C
",2.04242,0.7204343882619999,3.5187638019881486
"COc1ccc2c(c1)[C@H](Nc1ccc3c(c1)OCO3)CC2
",3.5233,0.913591624527,2.5438640610785743
"CCCCn1nc(C)c(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c1Cl
",2.8472,0.6009972041430001,3.0713007428772308
"Cc1nnc(CN(Cc2cnc(C3CCCC3)s2)C(C)(C)C)o1
",4.29282,0.782497914633,2.9905901871750165
"CC[NH+]1CCC[C@H]1CN(C)C(=O)C[NH2+]CC1CC1
",-1.5146,0.604092824569,5.716871932526832
"CCOC(=O)CN(C)C(=O)[C@@H](C)n1nc(C)cc1C
",1.08244,0.758859891579,2.8100677067515694
"COc1ccc(OC(F)F)c(CN2CCN(c3ncccc3F)CC2)c1
",3.1529,0.773391657509,2.220361090295261
"Cc1cc(F)c([C@@](C)(C(=O)[O-])N2CC[NH2+]CC2)cc1F
",-0.8826799999999999,0.821440367384,4.619131686823616
"CC[C@H](C)C(=O)NC[C@H](CCO)c1ccccc1
",2.3149,0.7799546915000001,2.7751014709883712
"COc1ccc(Cl)cc1NCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1
",4.7929,0.600317709809,2.941461042932449
"CC(C)(C)[C@H](NC(=O)c1c(O)cc(Cl)cc1Cl)C(N)=O
",2.3288,0.799147011313,2.9167337984374933
"Cc1nc(NCc2ccccc2Cl)c2c3c(sc2n1)CCC3
",4.75392,0.719610805933,2.2572522033406024
"CCC(CC)[C@@H](O)CNC(=O)c1cc(N2CCCC2=O)ccc1Cl
",2.9937,0.7840445886249999,2.8087079028814053
"Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)cc1
",3.64372,0.557853994052,2.294331449282652
"CCc1cnc(CNC(=O)Nc2cccc([C@@H](C)OC)c2)s1
",3.7346,0.827972668814,2.8579460310837828
"C=CCC[C@H](C)[NH+](C)CC(=O)Nc1cc(F)cc(F)c1
",1.7727,0.7401543437929999,4.086270866028917
"CC/[NH+]=C(/NCCC1CC[NH+](CC)CC1)N1CC[C@@H](O)C1
",-2.196,0.365392320662,5.070521306736143
"CC[C@@H](Br)CC[C@@H]1CCOC2(CCOCC2)C1
",3.9159,0.708670748238,4.229205989750089
"Cc1nn(C)cc1[C@@H](C)NC(=O)C[C@H]1C=CCC1
",2.26202,0.831345820439,3.33602024021914
"CCc1ccc(CN(C)C(=O)CSc2nnnn2C)cc1
",1.5232,0.7644173484219999,2.112768783404789
"CCc1sc([C@H](C)[NH2+][C@@H](C)C2CC[NH+](C)CC2)cc1C
",1.55652,0.8303151425920001,5.537513896331949
"CN(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1
",4.27,0.7712652318909999,1.701180964453453
"COc1ccc(C(=O)c2sc(Nc3cc(C)ccc3OC)nc2N)cc1
",4.025519999999998,0.615319751383,2.135448667545852
"O=C([O-])CCC(=O)c1c[nH]c2ccccc12
",0.8807,0.782682114921,2.4927392445791003
"NC(=O)COc1ccc(NCc2cc(Cl)cs2)cc1
",2.8777,0.854573848729,2.2007617640373383
"CCc1nc(CC(=O)NC[C@H](C)Oc2ccc(F)cc2)cs1
",2.9708,0.844167696189,2.6221884628455694
"CCc1nn(C)c(COc2coc(CO)cc2=O)c1Cl
",1.6604,0.915658372819,2.7815283828040247
"C[C@@H]([NH2+][C@H]1CC(C)(C)Oc2ccccc21)c1nc2c(s1)CCCC2
",3.9487,0.885116517531,4.124656882431288
"COc1ccccc1O[C@H](C)CNC(=O)C1=NO[C@@H](c2ccccc2)C1
",3.0963,0.819128635025,3.0034749190755
"C[C@@H]1CO[C@H](c2ccccc2Cl)CN1CC(=O)NC(N)=O
",1.2967,0.8908648781999999,3.168904615030748
"CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1
",2.4930000000000003,0.5226581909660001,2.4995463577805506
"O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1
",4.4591,0.390128131757,2.9589638836220957
"CC(C)(C)[C@@H]1CCC2=C3C(=O)N=C(CCC(=O)NCc4ccc(F)cc4Cl)N=C3S[C@H]2C1
",5.4709,0.595252873141,4.044747956796023
"Cc1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1C
",3.62144,0.882519162492,2.894835830623649
"CCNc1nc(N2CCCCC2)nc2c1cnn2C
",1.7854,0.917900844429,2.345876915552488
"OC1(C[C@@H]2CCCO2)[C@H]2CCC[C@H]21
",1.7165,0.709733976918,4.079465828887038
"O=[N+]([O-])c1cccc(-c2cnc(CCSc3nncs3)o2)c1
",3.4361,0.378848436501,2.6581719148790643
"N#Cc1cc(NC(=O)C(=O)NCc2nc3ccccc3s2)ccc1F
",2.56198,0.705348876217,2.252872687964292
"Cc1cccc([C@@H](C)Nc2ccc(CO)cc2)c1
",3.66042,0.832951599962,2.1338017548298254
"S=C1[NH+]=N[C@H](c2cccc[nH+]2)N1/N=C/c1ccc(Cl)c(Cl)c1
",1.9735,0.682077201606,4.790268186347873
"COc1cccc(C(=O)N2CCN(Cc3ccsc3)CC2)c1OC
",2.7233,0.830738717572,2.0456675865987144
"CC[NH+]1C[C@@H](c2ccccc2)CC2(CC[NH+](CCC(N)=O)CC2)C1
",-0.3808,0.701774244805,5.644691057029577
"CCOC(=O)N1CCN(C(=O)/C=C/c2ccccc2Br)CC1
",2.763,0.768068479486,2.102688369593705
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)N[C@@H]1CCN(c2ccccc2)C1=O
",2.9555,0.809414407239,3.1090283283172084
"COc1ccc(CN2CCO[C@H](Cc3ccc(F)cc3)C2)cc1C(=O)[O-]
",1.6413,0.7923163616150001,2.8927026227530814
"CCCn1cc[nH+]c1C[C@](C)(N)c1ccccc1Br
",2.8913,0.896100285014,4.06054824085897
"CC(C)(C)C1=C[C@@]2(O)OCCN(CCO)C2=CC1=O
",0.4386,0.775461719176,3.896352014443876
"C[C@@](CC(=O)N[C@@H]1CCS(=O)(=O)C1)(C(=O)[O-])c1ccccc1
",-0.6124,0.810560718572,3.4515043252601347
"CC1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1
",3.8574,0.812960018374,2.280263573220786
"CC(C)n1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccc3nsnc3c2)cn1
",1.349,0.537910834987,4.414322482326663
"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CC1(Cl)Cl
",3.6469,0.748840842584,2.7406939814182536
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2oc(C3CC3)nc2c1
",2.9399,0.714880589463,2.1679371506492107
"CCC[C@H]1C[NH2+]CCC12CCC2
",1.5401,0.649919202372,5.200415124061035
"Cc1c(C(=O)N2CCN(c3ccccc3)C(=O)C2)sc2ncnc(NC[C@@H]3CCCO3)c12
",3.07962,0.633756222724,3.0220658058711267
"C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)[C@@H](C)C2)C[C@@H](C)O1
",-0.2995,0.598610472619,4.095305114360116
"C[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C[C@@H](C)O1
",0.4669,0.798619896656,3.1730790926955645
"Cc1cccc(CN[C@@H]2CCCN(Cc3ccccc3)C2=O)c1
",3.27582,0.903759242312,2.3286035786807915
"Cc1cnc([C@@H](NC(=O)N2CCOCC2)C2CC2)s1
",1.94442,0.92622063495,3.1100084247002866
"O=C(Cn1cc(-n2cccc2)cn1)NCCOc1ccc(F)cc1
",2.0081,0.678426263292,2.302205771022985
"C[NH+]1CCN(CCNC(=O)c2cc(Cl)c3c(c2)OCCO3)CC1
",-0.3287,0.816136837614,3.330945367379428
"COc1ccc(C(=O)N2CCC([C@H](NC(=O)c3ccc(F)cc3)C(=O)N3CCOCC3)CC2)cc1
",2.3439,0.682384814278,2.69539128755484
"OCC#Cc1cc(F)cc(C[NH+]2CCC[C@H]2CCCO)c1
",0.4893,0.705792050662,4.654808434659394
"N#Cc1cccc(OCCCSc2ncn[nH]2)c1
",2.23758,0.638067511503,2.379078415832262
"COC(=O)N[C@H]1CC=CC[C@@H]1I
",1.8646,0.455360944541,3.900112249760936
"C[C@]1(c2ccccc2)O[C@@H]1n1nnc2ccccc21
",2.8755,0.6525480898439999,3.2003621643451488
"CC(C)c1ccccc1NC(=O)CSC(=S)N(C)C
",3.3282,0.848303732703,2.221642608682888
"O=S1(=O)C[C@H](O)[C@@H](NC2CC[NH2+]CC2)C1
",-2.5403,0.519838187473,4.963985625338834
"CCN(C)C(=O)[C@H]1CSCN1C(=O)c1cc(C)c(Br)cc1C
",3.05934,0.7938481892389999,3.1095500265415783
"COCc1ncc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)cn1
",3.1145,0.676891077128,2.705827145269973
"COc1cc(CC(=O)N2CCOC[C@@H]2C2CC2)ccc1C
",2.18352,0.855235879312,2.7026752441546584
"Cc1n[nH]c2ncc(C(=O)Nc3cccc(Br)c3)cc12
",3.28112,0.7441922031820001,2.2515967670513573
"COc1ccccc1-c1ccc([C@H](C)[NH2+][C@@H]2CC(=O)N(C3CC3)C2)cc1
",2.7499,0.8651483019380001,3.615076174792757
"CC[C@@H](C)CN(CC)C(=O)c1cccc(C(F)(F)F)c1F
",4.3527,0.709390580182,2.7919162018410386
"Cc1nn(C)c(C)c1-c1ccnc(N[C@@H]2CCc3ccccc32)n1
",3.59334,0.781307333675,2.8623191525013496
"CCC[C@@H](CC)[NH2+]C[C@@H]1CN(C)CCO1
",0.4591,0.7117484822210001,4.565546064899274
"C=CCS(=O)(=O)/N=C(\[O-])c1cnc(OCC)c(Cl)c1
",0.7564,0.446655169293,3.4938815227100384
"Cc1cc(NC(=O)[C@@H](C)N2CCNC(=O)C2)on1
",-0.25818,0.800076097716,2.983902496911273
"CCCc1noc([C@@H](C)Sc2nc3ccsc3c(=O)n2-c2ccccc2)n1
",4.636,0.332606815321,2.981849151100576
"Cc1ccccc1C(=O)NCC(=O)N[C@H]1CCCC[C@@H]1C
",2.41972,0.893679893531,2.5296988649071133
"COC(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21
",3.4923,0.583947463777,2.7320494123777586
"C[C@@H](Oc1ccccc1)C(=O)OCC(=O)NC1CCCCC1
",2.446,0.8196601824429999,2.28076269184238
"C[C@H](CC(=O)N1CCCCCC1)[NH2+][C@H]1CCc2ccc(F)cc21
",2.5576,0.907826219342,3.7467873844038553
"Oc1ccc([C@@H]2CNCc3sccc32)cc1O
",2.3944,0.678456802476,3.13563558682585
"CCN(Cc1ccccc1C)C(=O)c1cc(C(C)C)nn1C
",3.51422,0.827663252677,2.2865656648790647
"CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
",0.2007,0.598405841541,2.3209660467392155
"Cc1cc(=O)[nH]c(=O)n1COCCOCc1ccccc1
",1.0359200000000002,0.7838063197840001,2.223468235816785
"Cc1cscc1CNS(=O)(=O)c1ccc(NN)nc1
",1.21562,0.5762322479950001,2.7078289144969414
"CCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(C)cc3)cc2c1=O
",3.28682,0.465809292261,2.315028352708701
"CC[C@@H](C(=O)c1ccc2c(c1)C[C@H](C)O2)c1ccccc1
",4.3865,0.743555703168,2.800409203890164
"C[C@H]1CN(C(=O)NC[C@@H]2COc3ccccc3O2)CC(C)(C)O1
",2.0353,0.910027749006,3.280421746964372
"CC(C)CC[C@@](C)(O)CNC(=O)[C@H]1CCCN(C(=O)C2CC2)C1
",1.9384,0.7560565269509999,3.104767961890884
"Cc1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2N)cc1
",1.3546200000000002,0.611596657261,2.642233533772254
"CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2
",4.2488,0.578978812515,2.7723817363922194
"CC(C)(C)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F
",2.3502,0.911879785695,2.446331807245357
"Cc1n[nH]cc1C[NH+]1CCC2(CCCC2)CC1
",1.4572200000000002,0.80572052198,4.931481345067606
"C[C@@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)C(C)(C)c1ccccc1
",3.646,0.8140397619930001,3.1886991155669677
"C[C@H](CC(=O)N[C@@H](C#N)c1cccc(Cl)c1)C(=O)c1cccc(F)c1
",4.0690800000000005,0.76200203115,3.0670425386981828
"Fc1ccc(C[NH+]2CCCC[C@H]2Cn2cncn2)c2ncccc12
",1.6030000000000002,0.799186698431,4.329582276938803
"Cc1c(C(=O)NC(c2ccccc2)c2ccccc2)nnn1-c1ccccc1
",4.09512,0.555418492494,1.9716805277771083
"C[C@H](NC(=O)CSc1nnc2c3ccccc3n(C)c2n1)c1ccccc1
",3.486,0.527229966627,2.658619565301759
"NC(=O)N1CCC([NH2+][C@H]2CCN(c3ccc(Cl)c(F)c3)C2)CC1
",1.1643,0.877106000324,3.830190062828104
"Fc1cccc(CSC(=S)N2CCCCCC2)c1
",4.2198,0.718358751751,2.1210488579445776
"COc1ccc(C(=O)N(Cc2ccccc2C(F)(F)F)C2CC2)nn1
",3.3088,0.814754350408,2.3974191291532314
"O=C1CC2(CCCCC2)Nc2ncccc2N1
",2.5386,0.719827297878,3.2646979604522226
"CC(=O)NCCc1ccc([C@@H](C)[NH2+][C@H]2C[C@@H]3CCCc4cccc2c43)cc1
",3.5545,0.790519123424,3.950187724978514
"CCn1ncnc1C[C@H](CO)c1ccccc1Br
",2.3791,0.922859729649,3.0057320715719062
"CCc1cc(C[NH+]2CCC(CC(=O)[O-])CC2)n(C)n1
",-1.0826,0.774721579507,4.452598435541934
"C[C@@H](C(=O)[O-])N1C(=O)c2nccnc2C1=O
",-1.789,0.578752753129,3.6152347305252928
"CNC(=O)C(C)(C)CNC(=O)c1cc(C)n(-c2ccc(OC)cc2)n1
",1.6913200000000002,0.841724895848,2.3898426388915763
"COC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)cc1F
",1.6652,0.785883441776,3.375344643293909
"Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(F)ccc1F
",2.23492,0.481064113653,2.42289028026368
"Cc1ccccc1NC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
",3.65802,0.465694461456,2.7339881948918947
"Cc1cc(CN(C)[C@@H](C(N)=O)c2cccc(F)c2)c(C)o1
",2.69394,0.916699798423,2.8243191609871547
"Cc1[nH]c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc2c1C
",3.62294,0.552900102703,1.9992734469291695
"CN(C)c1ccc(NC(=O)N2CCC(OCc3ccccc3)CC2)cc1
",3.9657,0.854152749479,1.953048566386736
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)C1
",2.0237,0.78111309229,3.984515078276873
"CCN(C[C@@H](C)C(N)=S)S(=O)(=O)c1cn(CC)cn1
",0.8358,0.766824837151,3.4055907836746453
"Cn1ncc(NCc2ccc(-c3ccccc3C#N)cc2)c(Cl)c1=O
",3.58448,0.760968336695,2.243736176588344
"CC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1
",1.40722,0.897304092186,2.706754426945576
"N#Cc1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1Cl
",5.39038,0.7262968116490001,2.0874835229738355
"COCC[C@@H](C)C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1
",2.5833,0.8758930592440001,2.8718448463519484
"COC(=O)[C@@H](C)Sc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4
",4.15422,0.289993270392,3.6786388621158284
"COc1cccc(-c2noc(C[NH+](C)CC[C@H](C)O)n2)c1
",0.5308,0.7940372035430001,3.914032632834101
"C[C@H](NC(=O)NCc1csc(C(C)(C)C)n1)C(C)(C)C[NH+](C)C
",1.7990000000000002,0.744085241159,4.0810051515855
"CC(C)c1cccc2cc3c(nc12)O[C@H](C)CN(Cc1ccccc1)C3
",5.1413,0.6307514208280001,2.873294406536864
"C[NH2+]Cc1cc(Cl)c(O[C@H](C)C(=O)NC(C)C)c(OC)c1
",1.3337,0.806564114528,3.434924438604275
"NC(=O)C[NH+]1CCC(NC(=O)C2CCCCC2)CC1
",-0.7845,0.653836823708,3.5637515076270807
"CCOCCN(C)C(=O)[C@H](C)c1cccnc1
",1.68,0.711428872048,2.795377508733729
"O=C(Nc1cccc(C(=O)[O-])c1)Nc1cc(Cl)c(Cl)cc1Cl
",3.6543,0.799857810952,2.3099910494944496
"COc1ccccc1O[C@@H](C)CNC(=O)c1cc(C)n(-c2ccccc2)n1
",3.38662,0.6833821203560001,2.5054346271629733
"Cc1ccc(C[NH+]2CCC[C@H](Cn3cc(C(=O)N4CCCC4)nn3)C2)cc1
",1.31762,0.8757060803710001,4.005965907516075
"C=CCC[NH2+]C[C@]1(C)CCCO1
",0.695,0.485063662667,4.8938808314222175
"CCOc1cc(F)ccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
",2.9725200000000003,0.822656067447,2.3424741265167484
"CC1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CC1
",2.6575,0.8343044379440001,2.396538357274276
"NC1=[NH+]C[C@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1
",1.4357,0.887774510542,3.3143476112500667
"Cc1cc(NC(=O)CSc2nnnn2C2CCCC2)n(-c2ccccc2)n1
",3.01312,0.651176208441,2.32105585472994
"O=C(NCc1ccc(OC(F)(F)F)cc1)C1(c2cc(-c3ccccc3)on2)CC1
",4.5882,0.6262808455860001,2.482680118519349
"O=C(c1ccc(F)cc1)N1CCS[C@@H]1c1ccc2c(c1)OCO2
",3.4422,0.8271749441609999,2.655515404168737
"Cc1ccc(C(=O)N2CCC(C)(C)C2)cc1NC(=O)OC(C)(C)C
",4.2141199999999985,0.847060781775,2.178037852066941
"C[C@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCCN(CC(F)F)CC1
",1.5227,0.856002048804,4.063804779508752
"CCN(C(=O)C(=O)c1ccc(C)cc1)c1cccc2ccccc12
",4.38402,0.5062360289100001,2.028027374125763
"N#Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
",1.81918,0.910760800893,2.0869880247220878
"Cc1ccc(CCC(=O)OCC#Cc2ccccc2)o1
",3.11552,0.623335009366,2.279781312632817
"O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccc(O)cc1
",2.9376,0.585948194212,1.7956298087996598
"C1CCN(c2nc(NC3CCCC3)nc3n[nH]nc23)CC1
",2.0927,0.902911792834,2.6109579061464547
"O=C(Nc1ccc(Br)cc1)c1ccc(CSC2=NCCS2)cc1
",5.0374,0.74073661669,2.1826525169462787
"CCCS(=O)(=O)N1CCN(c2c(C)n(-c3ccccc3)c(=O)n(C)c2=O)CC1
",0.7064199999999999,0.742779383838,2.4186137384688564
"CCS(=O)(=O)N1CCC(C(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)CC1
",-0.626,0.7438683886149999,4.52152319291906
"CCOCC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
",3.6102,0.590008690188,2.262527333852976
"COc1ccc(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
",2.4306,0.7915541821050001,1.8621202165774324
"COc1ccc([C@@H](C)COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
",2.1667,0.751863708458,3.0045111726750164
"CC1CCC(CN(C)C(=O)NCc2nc(-c3cccs3)n[nH]2)CC1
",3.5009,0.849581130644,2.6355037070000518
"CC[C@@H](NC(=O)NCc1ccc([S@](C)=O)cc1)c1cc(F)ccc1F
",3.6527,0.798080248681,3.0698478898687496
"CCn1nc(C)c(NC(=O)C(=O)N2CCC[C@H](Nc3ccccc3)C2)c1C
",2.56144,0.8103551582790001,2.7784312594780283
"Cc1c(Cl)cccc1NC(=O)Oc1ccc(F)cc1Cl
",5.051819999999998,0.807563910036,1.8834391520347964
"CC(C)[C@H](C)NC(=O)c1ccccc1OCc1ccc(F)cc1
",4.1789999999999985,0.834270151052,2.194326497739347
"Cc1nc(C)n(C[C@H]2CCC[NH+]2CCCc2nc3ccccc3o2)n1
",1.7162400000000002,0.747917284384,4.3989282948717285
"CCOc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1
",4.453119999999998,0.812310335523,2.1203815458162705
"CCC[C@@H](NC(N)=O)C(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",1.8437,0.75318207423,3.9223330094005497
"C[C@H]1CCN(C(=O)NCc2ccncc2)C[C@@H]1O
",0.9939,0.8329412418250001,2.928034900852623
"C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)S(=O)(=O)c1ccc(F)cc1
",4.6357,0.500764263287,2.7226465935262816
"CCC[C@H](C)N1C[C@H](C(=O)NCc2cc(C)oc2C)CC1=O
",2.5497400000000003,0.876580298429,3.1791874021832127
"Cc1ccc(SCC(=O)Nc2cc(C)nn2Cc2ccccn2)cc1
",3.67404,0.669104779877,2.189237774638181
"O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
",4.0624,0.33863926729000005,2.218637117999446
"CCn1c2ccc([C@@H](C)O)cc2c2cc([C@@H](C)O)ccc21
",3.921,0.739366198028,2.9301038192747786
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1
",0.88884,0.628200681312,3.4112969654328404
"COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1
",5.1346,0.302102505128,2.255586197317797
"CC(C)COC1CC[NH+](CC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)CC1
",2.6721,0.8084932326600001,4.009412635996247
"CCCc1ccccc1OCC(=O)[O-]
",0.7678,0.705081418966,2.321332656698054
"CCC[NH2+][C@H]1CC(C)(C)c2c(F)cc(OC)c(OC)c21
",2.5387,0.8988860577519999,4.152811174003102
"c1nc(N2CCCC2)c2cn[nH]c2n1
",0.9531,0.735909883503,2.403524541736095
"C[C@H]1CCC[C@H](C)C1NC(=O)COc1ccc2ccc(=O)oc2c1
",3.1127,0.863957432183,3.107794134054348
"Cc1cccc(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)c1C
",2.43224,0.901331385811,1.8978663704235856
"CCc1nc(CCNC(=O)N2C[C@H]3CCCC[C@@H]3C2)sc1C
",3.38802,0.905608603951,3.270354984600795
"Cc1cccc(C2=CCN(C(=O)c3ccc(C(=O)N(C)C)nc3C)CC2)c1
",3.32974,0.8252495149760001,2.4250551926072528
"C[C@@H](Nc1ncc(F)c(N(C)C)n1)C1=CCCCC1
",2.9825,0.8403427671100001,3.3414051349083174
"CCOC(=O)[C@]1(N)CC[C@@H]([NH+](C)C2CCCC2)C1
",0.2568,0.725455988985,4.8666775678306315
"C[C@H](O)[C@H]1CCCN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",1.5325,0.764443200761,4.125936435019252
"CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
",3.0534,0.818762193029,3.304153118669589
"CS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)N2CCOc3ccccc3C2)C1
",1.9464,0.8875808820829999,3.1864565774932627
"Cc1nc(-c2nc[nH]n2)sc1C(=O)NC[C@]1(O)CCCc2ccccc21
",2.19052,0.655924550678,3.5661411757676347
"C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COC1CCCC1
",1.1523,0.7834621435629999,4.676985368735608
"C[C@H]1CN(C)c2ccccc2C[NH+]1Cc1nc(-c2ccsc2)no1
",2.2215,0.79558950885,4.199081134700759
"COc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NN
",0.8237399999999999,0.356831224584,2.556751546875521
"COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(SC)n3-c3ccccc3)CC2)cc1
",2.7495,0.5104193787669999,2.2698472876199425
"O=C(C1=C([O-])[C@@H](C(=O)C(F)(F)F)C[NH+](Cc2ccccc2)C1)C(F)(F)F
",0.5785,0.791485317771,4.6599432000119565
"COc1ccc([C@H](NC(=O)c2ccc(C#N)[n-]2)C2CCOCC2)cc1
",2.42178,0.904748734039,3.723861999403693
"COc1cc(NCc2cn(C)nc2-c2cccs2)ccc1Br
",4.5318,0.677963915612,2.3680618187252183
"Cc1ccc(NC(=O)N2CC(c3nc(-c4cccs4)no3)C2)cc1C
",4.04624,0.742232541888,2.298726859145225
"Cc1cccc(C(C)(C)NC(=O)NCCOCC(F)(F)F)c1
",3.10822,0.7818402435870001,2.400273291997708
"COC[C@@H](C)NC(=O)C(=O)Nc1ccc(C(C)=O)cc1
",0.9788,0.6297442355189999,2.344711174003105
"O=C1N[C@H](c2ccc3ccccc3c2)Nc2ccccc21
",3.6939,0.6905903224,2.512424358845326
"C=CC[C@@H](C(=O)NC(N)=O)C(C)C
",1.0296,0.6491901743590001,3.1144533104386736
"COC1CCN(C(=O)Nc2cc3c(cc2Cl)OCCO3)CC1
",2.7539,0.902605204123,2.2605321483955483
"O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2
",2.6996,0.7776507414120001,2.1852859945493943
"CCOc1cccc(C(=O)Nc2cc(C)on2)c1
",2.63402,0.8972353710340001,1.804181036851645
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
",4.7924,0.564564354771,2.8571331453599544
"CCCN(CC(=O)N1CCCC1)CC(F)(F)F
",1.8831,0.7502927351629999,2.261770595218483
"O=C(CCCOc1ccccc1Br)N1CCOCC1
",2.4669,0.779172864074,1.8945527197482936
"COCCN(C)c1cncc(CCl)n1
",1.298,0.7023248131100001,2.674029698118174
"O=C(CCC(F)(F)F)Nc1cccc(Cl)c1-n1cccn1
",3.8067,0.903391656452,2.3436062199016643
"COc1cccc([C@H]2C(C(=O)C3=C(C)N=N[C@@H]3C)=C([O-])C(=O)N2CCN2CCOCC2)c1
",1.2225,0.640030350317,3.959234248930855
"CCCC(=O)Nc1cccc(CCC(=O)N(C)C)c1
",2.446,0.8554343933140001,1.7953066358322098
"C[C@@H]1OCCN(Cc2cnn([C@]3(C)CCS(=O)(=O)C3)c2)[C@@H]1C
",1.026,0.8409356615189999,4.236295955519799
"CC[NH+](CC)C[C@H]1CCN(Cc2nc(-c3cccc(C)c3)no2)C1
",1.79162,0.847240660803,3.5931954066819527
"CC(C)COCCNC(=O)N1CCN(C(=O)c2cccnc2)CC1
",1.2216,0.803541279802,2.145919229329385
"O=C(NCCc1cn2c([nH+]1)CCCC2)[C@@H]1SCCc2ccccc21
",2.3278,0.928156933255,4.149943458874708
"Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1
",3.12602,0.8811116815719999,1.5838222384243466
"CC[NH2+][C@@H]1C(=O)Nc2cc(SCC[NH+](C)C)ccc21
",-0.5003,0.64018598864,4.973715149422105
"CC[C@H]([NH3+])[C@@H](c1ccccc1C)N1CCO[C@H](C#N)C1
",1.281,0.909674540146,4.279280453713672
"O=C(OCc1ccccc1)c1ccc(OC[C@H]2CC[NH2+]C2)cc1
",2.0057,0.834440099193,3.1087514411782586
"Cc1ccc(F)cc1NC(=O)[C@@H](C)O/N=C/C(=O)Nc1ccc(F)cc1
",3.24132,0.602541988723,2.687059483459942
"O=C(c1ccccc1)N1CCO[C@H](c2cccc(OC(F)F)c2)C1
",3.5017,0.8401255613680001,2.5178489183876387
"COc1cc2c(cc1-c1[nH+]ccn1[C@H]1CCC(=O)N(C)C1)OCCCO2
",1.9324,0.8457641711470001,3.939095637306096
"O=C(CCC(=O)c1ccc(Br)cc1)N[C@H](c1ccccc1)c1ccccn1
",4.7128,0.535386900818,2.4457402753609294
"C[C@H]1CN(C(=O)NCc2cccs2)C[C@H](c2ccc(F)cc2)O1
",3.5588,0.909979781047,2.9832831885996605
"O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1
",2.9164,0.7461545283869999,3.146507059744589
"CCn1nc(C)c(CNC(=O)N(C)C2CCOCC2)c1C
",1.84024,0.927702814319,2.534375185418908
"C[NH+]1CCC[C@H](NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
",2.6885,0.854580083431,3.958122329755705
"CCc1nn(C)c(CC(=O)[C@@H]2CN(C)CCO2)c1Br
",1.1872,0.842301589943,3.425783375390621
"COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)[C@H]2CCCO2)n3C)cc1
",2.6719,0.608129598563,2.6703008108225337
"COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1
",3.17522,0.334432209955,2.97575898115614
"Cc1ccc(-n2c(C)cc(C(=O)Cn3cnc(C#N)n3)c2C)cc1C
",3.05706,0.679644338802,2.542476654236843
"Cc1cc(CN2CCO[C@H](C(N)=O)C2)ccc1Br
",1.44362,0.92797594221,2.679816035372813
"Cc1ccc(C[NH+]2CCC(CNC(=O)Cc3ccc[nH]3)CC2)cc1
",1.47692,0.747102319621,3.5108345622317763
"Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)no1
",4.46322,0.628563075507,2.8821662298069057
"Cc1[nH]ncc1S(=O)(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",0.70302,0.847478996679,2.9663924942428435
"C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC(CC(N)=O)CC1
",2.2164,0.830956750646,2.593026293031354
"C[C@@H]1[NH2+]C(C)(C)CO[C@@H]1c1ccc(Cl)cc1
",2.1418,0.802756910768,4.05729014272241
"Cn1cncc1[C@@H]1CC[NH2+]C[C@@H]1c1ccc(Br)cc1
",2.0171,0.906651408511,4.362885645863631
"COc1ccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)[NH+]2CCCCC2)cc1
",2.6128,0.654901803602,3.4862262355558755
"CCn1c(SCC(=O)N/N=C/C(C)=C\c2ccccc2)nc2ccccc21
",4.3538,0.361737014061,2.324988683731513
"CC[NH+](CC)CCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2[C@H]1c1ccccc1OC
",3.4247,0.423275624122,3.59130224423056
"COc1cccc(C[NH+]2CCC[C@@H]2c2cc(C)on2)c1O
",1.61722,0.905463247788,4.388507665428627
"CCc1ccc(NC(=O)C[S@@](=O)Cc2nnnn2C2CC2)cc1
",1.4578,0.8365662776739999,2.9780679326505886
"C[NH+]1CCC(=NOC(=O)c2ccccc2)CC1
",0.5079,0.609135207899,3.55467191936018
"C[C@@H](Nc1nc2ccc(F)cc2s1)c1ccsc1
",4.67,0.719383696,2.7361551833018063
"COCc1ccc(C[NH2+][C@H](C)c2nc3ccc(Cl)cc3n2C)cc1
",3.1977,0.73482621464,3.401055558167295
"N#C[C@@H]1COCCN1Cc1ccccc1[N+](=O)[O-]
",1.31918,0.600763802502,3.0095845602596896
"C[C@@H]1CCc2sc(C(=O)NC3CCCCC3)cc2C1
",3.9354,0.842047514085,2.637974112345974
"COc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccccc23)cc1Cl
",4.1182,0.8574398429250001,3.886407047829083
"Cc1cc2ccccc2n1CC(=O)N1CCN(c2c(N)n(C)c(=O)n(C)c2=O)CC1
",0.27812,0.684583048669,2.517370974350793
"CC(C)NC(=O)[C@H]1CCC[C@@H](NC(=O)N(C[C@H]2C[C@@H]2C)C(C)C)C1
",3.1458,0.771314618919,3.5841511273014284
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nc2c(C)cccc2s1
",2.95886,0.6963106859229999,3.0323520357003657
"CCOC[C@H]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)C1
",1.0817,0.775127144719,4.158050600117346
"C[C@H](OC[C@H]1CCCO1)C(=O)Nc1ccnc(-c2ccccc2)n1
",2.6662,0.879415257105,2.9183633325029583
"CCCn1cnc2nc(COc3ccccc3NC(=O)c3ccc(Cl)cc3)cc(=O)n21
",3.7857,0.460516273932,2.5645586733517494
"C[NH2+]Cc1cc(C)nc([C@H]2C[NH+]3CCN2CC3)n1
",-2.26658,0.673672180024,6.1480180448663075
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@H](OC[C@@H]2CCCO2)C1
",-0.0696,0.731063080932,4.600898046176005
"O=C(NCCc1ccco1)C1=Cc2ccccc2OC1
",2.4143,0.927080432386,2.297836786264972
"CC(C)OCc1cccc(NC(=O)N2CCOCC2)c1
",2.4757,0.919477407486,1.9714283459987243
"Cc1ccc([N-]S(=O)(=O)c2cc(N)cc(Cl)c2F)c(C)[nH+]1
",2.88634,0.8709448495469999,4.347777136915687
"CC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
",1.2601,0.708798106388,2.3584805265896964
"CC[C@H](C)N(C)C(=O)c1oc2c(Cl)cccc2c1C
",4.26512,0.806574012684,2.796579163765143
"Cc1c(NC(=O)c2ccccc2Br)c(-n2cnnc2)nn1C
",2.32402,0.7778684890299999,2.578283654953505
"C[C@@H](c1ccncc1)[NH+](C)Cc1ccc(C(=O)N(C)C)cc1
",1.5593,0.917798290976,3.727813820846517
"CC(C)(C)[C@H](C#N)NC(=O)c1cc2ccccc2cc1OC(F)F
",4.10928,0.881759161611,2.998260135264406
"Cc1ccc(C(=O)NC2CCCCCCC2)o1
",3.4307199999999995,0.8352676127249999,1.8877391093130849
"O=C1C[C@@H](C(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)CN1CC1CC1
",1.6938,0.8311757191019999,3.282784977248679
"C[C@H](C(=O)NCc1ccc(C[NH+](C)C)cc1)n1cnc2ccccc21
",1.5582,0.72372589589,3.3029987274643653
"CN(Cc1cnn(-c2ccccc2)c1)Cn1ncsc1=S
",2.94929,0.6720193714530001,2.7163238221976154
"O=C(Nc1ccccc1-c1nc(Cc2ccccc2)no1)c1cccnc1
",3.9747,0.564682216198,2.025531346453405
"CNC(=O)c1ccc(OS(=O)(=O)c2cc(F)ccc2C)cc1
",2.26142,0.878028584454,1.951851049494449
"Cc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc2n1
",4.24182,0.530864084032,2.191090984869641
"COC(=O)C[C@@H](N[C@H]1CCC[C@H]([NH3+])C1)c1cccs1
",1.495,0.812580877993,4.0044243161324635
"CCC(=O)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1
",5.2732,0.5938635251519999,1.9245695110329104
"CCN(Cc1ccc(Cl)s1)C(=O)CCc1cccs1
",4.4443,0.738279176813,2.2828258666014403
"COc1cc(C)c2c(c1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]21
",4.61072,0.783675911337,3.80594222542811
"Cc1ccc(NC(=O)c2ccc(C)nc2C)c(O)c1
",2.96476,0.804113567061,1.9308178784357608
"CCn1nc(C)c(C[NH+](CC)C[C@H](O)c2ccc(C)cc2)c1C
",1.96666,0.824439798108,3.9771494223658936
"CCCn1cc(CNC(=O)c2cc(-c3ccc(OC)cc3)nc3onc(C)c23)cn1
",3.74332,0.488669416284,2.4163963940977613
"COc1ccccc1COC1CCN(C(=O)Cc2cc(C)[nH]n2)CC1
",2.47702,0.874182057622,2.3792550823304897
"CCOc1ccccc1[C@H]1C(C#N)=C(SC)N=C2CCCC(=O)[C@H]21
",4.09088,0.79705527191,3.488707934959324
"CC[NH2+]C/C(=C\c1c(C)nc2scc(C)n12)CC
",2.38934,0.8841308108239999,4.078958810607299
"CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)COc1cccc(F)c1)C2
",3.5229,0.843648089929,3.8837671418129
"Cc1nc2cc(NC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2o1
",3.73282,0.6968349232019999,3.640537674777692
"CC(C)N[C@@]1(C#N)CC[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1
",0.55228,0.813616987544,5.397943626435887
"CCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)cc(Br)c1O
",4.71592,0.522990465753,2.3651272142740627
"CCCN[C@@H](c1ccc[nH+]c1N)[C@H]1C[NH+](C)CCN1C
",-1.0477,0.677900488158,5.701332376790595
"CN1C(=O)C[C@H](NCc2ccc(N3CCCC3)[nH+]c2)[C@@H]1c1ccc(Cl)cc1
",2.8159,0.854870245997,4.0492672257693885
"COc1cc(OC)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1
",2.411,0.483014304633,2.3455831075912443
"Cc1cc(/C=N\NC(=O)CC(C)C)c(C)n1-c1cccc(Br)c1
",4.3528400000000005,0.586327398732,2.3076716411057028
"COc1cc(OC)c([C@H]2CC(c3ccc(Cl)cc3)=Nc3ncnn32)cc1OC
",4.0712,0.623544030745,2.890093500197405
"CC(C)(C)Oc1cc(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)ccn1
",3.6733,0.7668224341490001,2.9863063649568247
"CNc1snc(C)c1C(=O)N1C[C@H](C)C[C@@H](C)C1
",2.61132,0.892982425055,3.334922720595907
"C[C@@H](OC(=O)Cc1ccsc1)c1nc(N)nc(Nc2ccccc2)n1
",3.1058,0.646505674089,2.917110076326772
"O=C(Nc1cn[nH]c1)N[C@H]1CCCC[C@H]1OC1CCCC1
",2.8016,0.793043088053,3.3223273924757715
"C/C=C/C=C/C(=O)NCc1ccc(Cl)cc1
",3.0885,0.622991832768,2.1211853984252556
"CCN1CC(=O)Nc2cc(C(=O)OCCc3scnc3C)ccc21
",2.62942,0.8409315982529999,2.660757917112191
"COCCSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC(C)(C)OC3
",2.4797,0.390780831341,3.2859956433098136
"O=[N+]([O-])c1ccc(-c2nnc(CSc3nc4cc(Cl)ccc4s3)o2)cc1
",5.2002,0.246380346202,2.36535748946366
"COc1ccc2oc(C(=O)NCCc3ccc(F)cc3)c(C)c2c1
",3.86142,0.7492685869239999,1.923657917112191
"C[C@H]1CC(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)C[C@H](C)O1
",3.1341,0.855970189696,2.9526069440235254
"Cc1ccc([S@@](=O)Cc2nnc(-c3ccccc3C)o2)c(C)c1
",3.96966,0.7025844139090001,2.9293422521772166
"CCN(C[C@@H]1CCOC1)C(=O)/C=C(/C)c1ccc(F)cc1F
",3.2531,0.76879968001,3.0236173486609705
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)C2)nc1
",3.6034,0.562252418907,3.2212359200276315
"CCNc1ncc(COCc2ccccc2)s1
",3.2917,0.836816849403,2.120773043379017
"CC(C)(C)NC(=O)CC[S@@](=O)Cc1cc(Cl)ccc1Cl
",3.5469,0.87260422927,2.9483407821308236
"CSc1cccc(NC(=O)c2cncc(NS(=O)(=O)c3ccc(C)cc3C)c2)c1
",4.47344,0.5421015852759999,2.218278596734901
"Cc1cc(NC(=O)Cn2nnnc2C(C)C)ccc1C(=O)OC(C)(C)C
",2.69892,0.820537793178,2.3391613575955295
"COc1cc(OC)c2c(c1)OC(=O)[C@H](CC(=O)Nc1nnc(CC(C)C)s1)[C@H]2C
",3.4213,0.530990791159,3.572859158825373
"Cc1ccc(NC(=O)Cc2nnc(-c3ccsc3)o2)cc1Cl
",3.94112,0.758196290641,2.2549783022417014
"CCn1c(C[NH+]2CCCC2)nc2cc(NC(=O)COc3ccccc3C)ccc21
",2.56082,0.647252997239,3.140713273169577
"CC[C@H](C)[C@H](NC(C)=O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",1.3448,0.905019027837,4.283518063096548
"CCn1ccnc(Oc2cc(F)ccc2F)c1=O
",2.3337,0.842696782781,2.281157579838069
"CC(C)[C@H](CC1CCC1)[C@H](C)O
",2.8296,0.6828495046940001,3.249933273898089
"Cc1nc(CC(=O)N(Cc2ccccc2)c2ccccc2)cs1
",4.22742,0.6759978298639999,1.9377781197017327
"CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O
",2.5252,0.57046125782,2.850901246827417
"C[C@@H](CC(=O)Nc1ccc(Oc2ccccc2C(N)=O)cc1)n1cccc1
",3.9691,0.642804701286,2.6566849768133243
"CN(C(=O)Cc1ccccc1F)C1CCC(=O)CC1
",2.3383,0.8400284270209999,2.2107598288655925
"CC(C)(CNC(=O)NC[C@H]1CCC[NH+](Cc2cccs2)C1)c1ccncc1
",2.215,0.684115898894,4.242855983165838
"CCN(Cc1ccccc1)C(=O)Cn1cccc1C(=O)[O-]
",0.9003,0.80378689179,2.4745922514621554
"O=C(CCCn1ccc2cc(Cl)ccc21)NCc1ccc(Cl)nc1
",4.4397,0.630900633159,2.1916241083378445
"Cc1cc(C)cc(OCCNC(=O)NCc2ccccc2Cl)c1
",3.83504,0.764992001823,1.906148767056674
"CCc1cc(N)cc(C)c1NC(=O)c1cccc(Cl)c1
",4.0453199999999985,0.8069853925660001,1.9467085226641652
"CC(C)Oc1ccccc1NCc1cc(C(=O)[O-])cs1
",2.5109,0.886516800809,2.633495465721108
"Cc1[nH]c2ccccc2c1C(=O)NC[C@H](C)[NH+]1CCc2sccc2C1
",2.29732,0.662655935275,4.115797973480791
"COC(=O)c1cc(CNC(=O)C[C@H](C)c2ccccc2)oc1C
",3.18462,0.819195542141,2.5335983727393465
"Brc1ccsc1CN1CC[C@H](C[NH+]2CCCCC2)C1
",2.4013,0.8817071527420001,4.2847036627955255
"C[C@H]1C[C@H]1c1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)o1
",4.7468,0.416604941795,3.130026458208291
"Cc1cccc2[nH]c([C@@H]3CC[NH2+][C@@H]3C)nc12
",1.31052,0.7498325758750001,4.256133088906661
"Cc1cc(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)[nH]n1
",2.35202,0.907913900084,3.982843460181527
"CC(C)(NC(=O)CCn1nc2ccccn2c1=O)c1ccc(Cl)c(Cl)c1
",3.2444,0.712215776252,2.502894874079047
"CCn1c(=O)c2ccccc2n2c(COc3cc(C)cc(C)c3)nnc12
",3.2599400000000003,0.558561171429,2.310347992582164
"Cc1ccccc1[C@H]1CCCN1C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",3.09482,0.892808043933,3.3533846191566283
"[NH3+][C@H]1CC[C@@H](OC[C@@H]2COc3ccccc32)C1
",1.3422,0.867027008645,4.187308723679274
"Cn1c(COc2ccc(C(=O)[O-])cc2)nc2ccccc21
",1.5158,0.733722698318,2.262814389662939
"O=C(NCc1cc(F)ccc1F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",3.4032,0.641085852061,2.046945190201278
"C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cc3c[nH]c4ccccc34)c2C(N)=O)C1
",3.1775,0.518734517636,2.8408679633860565
"CCc1c(C(=O)/C=C/c2ccc(NC(C)=O)cc2)oc2ccc(C)cc12
",5.1581199999999985,0.492479223309,2.3265199004225643
"C[NH+](C)Cc1cccc(NC(=O)N2CCOC[C@H]2C2CC2)c1
",0.9738,0.883252617538,3.6512591824485465
"Cc1ccc(F)c(C(=O)NC2CCC(C)CC2)c1
",3.44262,0.836365066392,1.8466957336842251
"CCN(c1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-])c1cccc2ccccc12
",5.1063,0.27813461380300003,2.525901274530691
"C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)C(=O)NCC(F)(F)F
",3.6749,0.496054960566,3.4079485178296234
"CC[C@H](CSC)N(C)C(=O)N[C@@H]1CCN(C2CCCCC2)C1=O
",2.7030000000000003,0.804398960622,3.520615837201058
"COc1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
",3.1021,0.790470712929,2.0910814514536082
"O=C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
",1.2015,0.830440368873,2.2506666973552463
"C=CCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2ccccc21
",5.0036,0.427990459351,2.561830044903129
"CC(C)C[C@H]1C[NH2+]CCC12Cc1ccccc1C2
",2.401,0.8227863187919999,4.580943757179744
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1ccc(N(C)C)c(Cl)c1
",3.34752,0.8609519077269999,2.5840512361766432
"CC(=O)c1cccn1CCCS(C)(=O)=O
",1.1254,0.720185657909,2.4902923495731493
"COC(=O)c1sc2nc(-c3cccc(Cl)c3)[nH]c(=O)c2c1C
",3.40002,0.7144513492829999,2.2358318061148768
"CN(C(=O)[C@@]1(C)Sc2ccccc2NC1=O)C1CCCCC1
",3.2806,0.837054020353,3.0103229541607077
"O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl
",2.337,0.873905299218,3.0358722688729625
"Cc1ccc(CC(=O)NCc2ccc(O)c(F)c2)cc1O
",2.40422,0.809425320311,1.9855542305117453
"C=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C
",2.7951,0.7498187455609999,4.35051580060235
"CN(C)C(=O)c1ccc(NC2(C[NH3+])CCCCC2)nc1
",1.1401,0.877627182757,3.01085260857825
"O=S(=O)([N-]c1ncn[nH]1)c1ccc(Br)cc1
",1.9613,0.943251347361,3.488545398425256
"O=C([O-])[C@@H](F)[C@@]1(O)CCCOCC1
",-0.994,0.638458368822,4.293068740060226
"C[C@H]1CCCC[NH+]1CCCCNC(=O)C(=O)Nc1ccc(Cl)nc1
",1.0272,0.411589141852,4.119182369348465
"CCOc1ccccc1[C@H](C[NH+]1CCC(C)(C)C1)NC
",1.6606,0.833700351777,4.22070703819009
"COc1cccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccn3)cc(=O)[nH]2)c1
",2.7467,0.7198766969600001,2.8920119484845412
"C[C@H](NC(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-]
",-1.4744,0.682093945475,5.0480622012264025
"COc1cccc(CNC(=O)[C@H](C)N[C@@H](C)c2ccc(Cl)cc2)c1
",3.7041,0.780862704737,2.539854656104728
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)N1CCCC[C@H]1CCO
",0.6444,0.8090028697220001,5.344343215091877
"CCc1nn(C)c(Nc2cc(C(F)(F)F)ccc2C)c1N
",3.63552,0.8856571106919999,2.4180955435090934
"NC(=O)Cn1cc(C(=O)Nc2ccc(Cl)c(Br)c2)nn1
",1.4316,0.871459785787,2.3246682429438863
"C[C@H]1Oc2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2NC1=O
",3.0141,0.80183292875,3.21351907640779
"CC(C)(C)c1csc(NC(=O)Cn2cccc2C(=O)[O-])n1
",1.2443,0.931378313287,2.86425171759816
"CCN1C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)=NN[C@@H]1C1=CC2=C(C)C(C)=N[C@@H]2C=C1
",4.8431,0.610375859257,4.227648783081612
"O=C([O-])[C@H]1CC(=O)N(Cc2ccc3cc[nH]c3c2)C1
",0.2663,0.8773144251620001,3.1962084247002864
"C[NH+](CCNc1nnc(Cl)cc1C(N)=O)C1CC1
",-0.6821,0.66717586696,4.335508763787255
"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC[C@@H]1c1ccncc1
",4.41402,0.728148933162,2.8490625198971897
"COc1ccc(-c2nnc(SCCc3ccccc3Cl)n2N)cc1
",3.6557,0.522228459694,2.0949879879365074
"CC[C@@H]1CCCCN1C(=O)NCCc1ccccc1[N+](=O)[O-]
",3.1114,0.661941151804,2.575647519917529
"O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1cccc(C(F)(F)F)c1
",4.2965,0.606266076949,2.172205464173881
"O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCC[NH+](Cc2nc3ccccc3[nH]2)C1
",3.2595,0.6633678218819999,3.906458320428349
"CC1(c2cc(NC3CC3)[nH]n2)CC1
",2.0355,0.744872287807,3.353070519239596
"CC(=O)c1cccc(NC(=O)CNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1
",2.1361,0.7329801512549999,2.4495150009875943
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+]CC/N=C(\O)c1ncccc1O
",1.9398,0.413284272738,3.7427121930056177
"O=C(NCCc1csc2ccccc12)C1(c2ccccc2)CCOCC1
",4.3084,0.7014031704829999,2.344433685267857
"Cc1ccc([C@](C)(O)CNC(=O)NC[C@@H]2CCCO2)o1
",1.27372,0.768015225779,3.437447422805476
"COC[C@@H](NC(=O)COc1c(C)cccc1C)C(N)=O
",0.29874,0.7687384102,2.535006045797976
"CC(C)C(=O)N(Cc1ccco1)S(=O)(=O)c1cccc2cccnc12
",3.2013,0.68907249826,2.5226593680447738
"C[C@@](N)(C(=O)NCc1nnn[n-]1)C(F)(F)F
",-1.2753,0.715579610264,4.88022187593802
"O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cc(Br)ccc1Cl
",5.2357,0.452222980746,2.1446460801812157
"CS(=O)(=O)c1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccccc3)o2)cc1
",1.7418,0.597026245569,2.284546972803277
"CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCCc1ccccc1OC)CS2
",2.20352,0.771770984941,3.0762565631217536
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O
",1.34792,0.6063968780510001,3.3487551696630096
"CCCC[NH+]1CCCC[C@H]1CNC(=O)N(C)C[C@@H](C)O
",0.2461,0.643311878231,4.8164271120553295
"CCn1c(N2CC[NH+](C)CC2)c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O
",1.9169,0.5209666894089999,3.6644545905486208
"CC(C)[C@H](C)C(=O)N1CCCC[C@@H]1[C@@H]1CCC[C@@H]1O
",2.8206,0.8482198749459999,3.5330639199424367
"Cc1cc(CSCC(=O)Nc2ccccc2Cc2ccccc2)on1
",4.44572,0.653176708126,2.089119518579171
"[NH3+][C@H](Cc1ccc2nsnc2c1)C(=O)[O-]
",-1.4058,0.731684240574,4.0783383875254735
"Cc1csc(CN2CCC([NH+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
",1.33322,0.870298880635,4.194091307739468
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)CN1C(=O)CNC1=O
",-2.4749,0.602648124598,3.937582445534547
"COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C[NH+]1CC=C(c2ccc(F)cc2)CC1
",-1.6689,0.5133780605380001,4.923958133214239
"CN(CC(F)(F)F)C(=O)C[NH+]1CCCN(C(=O)c2ccsc2)CC1
",0.4996,0.8628782720170001,4.162547063720565
"O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
",2.7547,0.570645112474,1.9200082038999096
"C[C@@H]([NH3+])CCCCN1CC(=O)N(C)CC1=O
",-0.9123,0.648955518948,3.6725352671979237
"CC(=O)NC1=C(C#N)[C@H](c2ccccc2)c2c(C)n[nH]c2O1
",2.1137,0.8906157403749999,3.444609802795941
"C[C@]1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl
",2.78228,0.633041104697,3.347550039922969
"Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+][C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
",2.41982,0.378160902642,4.1356461102642585
"CSc1cccc(/N=C2/N[C@H](C)CS2)c1
",3.1209,0.790695188257,3.8037882469683564
"CN1CCO[C@H](CNc2nccs2)C1
",0.8856,0.821136134334,3.063280467118064
"CC(C)[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCOCC1
",1.9532,0.925833379071,2.3521833007416766
"C[C@@H]1CCCN1C(=O)c1cc(C(F)(F)F)ccc1NN
",2.6155,0.6471655622079999,2.6768470714390027
"c1csc([C@H](CNCc2cccc3cccnc23)[NH+]2CCCC2)c1
",2.8059,0.719044654062,3.8927781826016847
"COCC[NH2+]C[C@@H]1CCCO[C@H]1c1ccc2c(c1)CCO2
",1.2990000000000002,0.8130125442820001,4.1044184594732895
"C[NH+](C)C1CCN(C[C@H]2C=C[C@H]([NH3+])C2)CC1
",-1.2181,0.612304743001,5.490202520344788
"C[C@@H](CC(=O)[O-])Cc1nnc(C2C(C)(C)C2(C)C)o1
",1.5378,0.813954716519,3.926390632968209
"O=c1[nH]c(CSc2nn(-c3ccccc3)c(=S)s2)nc2ccsc12
",4.25359,0.399887069813,2.6986587380559524
"Cc1ccc(C(=O)Cn2cnc3cccc(Br)c3c2=O)cc1
",3.3503199999999995,0.663242290199,2.0941037542090903
"O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)NC1CC1
",-1.2545,0.662000190656,3.627423709155977
"COc1ccc(C[NH+]2CCN([C@H](C)C(=O)Nc3ccccc3F)CC2)cc1OC
",1.5706,0.745083966529,3.4171040149546545
"[NH2+]=C1NC[C@H](c2cccc(Cl)c2Cl)N1c1ccc(Cl)cc1
",2.9128,0.8741124140880001,3.3449208764884264
"COc1ccccc1[C@@H]1CN(C(=O)Cc2csc(C)n2)C[C@H]1C(=O)[O-]
",0.99472,0.806462794015,3.3751094569972744
"COc1ccc(OC)c([C@H](C)NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)c1
",3.0010000000000003,0.598323852917,2.6377944173727634
"CCCN/C([O-])=C(\C#N)C(=O)/C=C(/C)C(C)(C)C
",1.64298,0.460209067086,3.6171441885337208
"O=C(/C=C/c1ccncc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
",3.4481,0.833274370736,3.2206087610143843
"Cc1cc(NC(=O)Nc2ccccc2C)n(Cc2ccccc2)n1
",4.19224,0.7271341466050001,1.875815412685672
"Cc1oc(-c2ccc(C(=O)NC3CCCC3)cc2)nc1C[S@@](=O)c1ccccc1
",4.63022,0.6168267725240001,2.7711201902427836
"CCOc1ccc(NC(=O)c2ccnc(NC)c2)cn1
",2.1693,0.874848036466,2.0997068885088463
"CC[C@@H](C)[C@@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)[O-]
",-0.3227,0.814036972725,3.237235136651609
"Cc1ccc(C)c(OC(=O)[C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)c1
",2.93554,0.386239023861,2.4842721803991683
"C[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
",2.7222,0.917546732835,2.196604738320492
"Cc1cccc(C)c1NC(=O)CN1CC[NH+](Cc2cccc(Cl)c2)CC1
",2.29604,0.8460114115299999,3.0828118179459896
"CCOc1cc2c(cc1C[NH2+]Cc1c[nH]nc1-c1cccs1)O[C@H](C)C2
",3.1239,0.662779739742,4.055634584674516
"CCc1ccsc1CNc1cc(F)ccc1[N+](=O)[O-]
",3.9699,0.642646905466,2.4486315269787986
"CSc1nn(CN2CCCc3cc(C)cc(F)c32)c(=S)s1
",4.25381,0.589232452846,2.9376005956603297
"COc1cc(CC(=O)N2CCC[C@H]2C(=O)[O-])ccc1C
",0.28702,0.810769960618,2.8285461390380675
"COCCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2c(C)[nH]nc2c1
",3.94402,0.591231479485,3.2855045158071787
"C[C@@H]1CN(/C(=C/C#N)c2ccccc2)C[C@@H](C)O1
",2.66028,0.745193768478,3.2903615976852025
"O=C(Nc1ccc2[nH]ccc2c1)C(=O)N1C[C@H]2CCCC[C@@H]2C1
",2.755,0.7910615407439999,3.1059310854788995
"CCOC(=O)N1CC[NH+](CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1
",-0.68396,0.5433974353909999,3.8034212066184825
"CN(C)c1nc(N)nc(COC(=O)c2cc3ccccc3c(=O)[nH]2)n1
",0.7183,0.6765436670039999,2.5200464010118075
"COc1ccc(Br)cc1CNC(=O)C1=NN(C)C(=O)CC1
",1.6821,0.901752957531,2.3030322145966267
"Cc1ccc(-n2c(C)c(C[NH2+]Cc3ccc(F)cc3)c(C(=O)[O-])c2C)cc1
",2.16876,0.729157598903,3.27803550029956
"Cn1ccnc1[C@@H](O)[C@H]1CCC[NH+](Cc2ccc(-c3ccccc3)o2)C1
",2.2086,0.742289183298,4.32781316166675
"Cc1nn(C)c(C)c1CNC(=O)C[C@@H](C)[NH3+]
",-0.32636,0.7624919151299999,3.3936856122017574
"O=C(c1c(Cl)cccc1Cl)N1CCN(Cc2cccc(O)c2)CC1
",3.657,0.8789976538490001,1.9546468311393408
"CC[NH2+][C@H]([C@@H]1CN(C)CCO1)[C@H]1CCCC[C@H]1CC
",1.4853,0.82708615716,4.7049022828615685
"C[C@H](NC(=O)c1cccs1)C(=O)O[C@H](C)c1ccccn1
",2.5658,0.860163310601,2.987971355128755
"CC[NH+](Cc1ccc(-c2ccccc2OC)cc1)CC(C)(C)O
",2.5379,0.821944629619,3.4101789015855006
"CCOc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nnnn32)cc1OC
",1.9583,0.901181046983,3.1337510299036366
"Cc1cc(CN(C)C(=O)NCC2(c3ccc(Cl)cc3)CCCC2)no1
",4.28982,0.8282536318449999,2.5264570866641822
"O=C(NCC1CC1)[C@@H]1CCCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)C1
",2.5283,0.813204209747,2.8854184679862858
"Cc1ccc(S(=O)(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1F
",1.66572,0.911652605534,3.112033344597508
"COC(=O)[C@@](C)(CCN1CC[NH+]2CCC[C@@H]2C1)[NH2+]C1CC1
",-1.6031,0.615591690991,5.787851066051853
"CCc1nc2c(s1)[C@H](N(C)C(=O)c1nc(C)c(C)[nH]c1=O)CCC2
",2.55524,0.924341342661,3.607941469314971
"COc1ccc(Cl)cc1C(=O)/C=C/c1ccc(F)cc1
",4.3838,0.5905395964810001,1.803581729457374
"CN1CCN(C(=O)c2ccc(=O)[nH]c2)[C@H](c2ccccc2)C1
",1.5038,0.922591797249,2.6218462083258967
"COc1cccc([C@@H](C)CC(=O)N2CCSCC2)c1
",2.7642,0.843779536179,2.605595604187465
"CC(C)Cc1cc(C(=O)N[C@@H](CO)C(=O)[O-])n(C)n1
",-1.5408,0.688578352161,3.3714517067515684
"C[C@@H](C(=O)N1CCC[C@H]1c1cccs1)N1CCN(CCO)CC1
",1.41,0.891689251758,3.017214657131128
"CCOc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)c2ccccc12
",4.0955,0.852772509699,2.758712233601861
"CN[C@H](c1[nH]cc[nH+]1)c1cnccc1C
",0.8410200000000001,0.788643306692,4.409419016199125
"CC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[NH+](C)CC3)C1
",1.0434,0.754838208516,4.337589390895661
"CCN(Cc1noc(C)n1)C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
",2.33602,0.604141752893,2.7305015617566792
"CCc1nn(C)c(N2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1[N+](=O)[O-]
",1.7429,0.588704016849,3.4270346014290713
"C[C@H](NC(=O)c1csc2ccccc12)c1ccco1
",3.9853,0.755058433144,2.546665021436884
"C[C@H]1CCO[C@@H]1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.4068,0.731886632336,4.972451890626598
"CCOC(=O)c1ccc(CNC(=O)Nc2ccc(CC#N)cc2)o1
",2.84408,0.78818511459,2.154157690867846
"COc1c(Cl)cccc1NC(=O)c1n[nH]c(=O)c2ccccc12
",2.8374,0.7681206822229999,2.0677248617312305
"COCCc1nc(C)c([C@@H](C)N[C@@H](C)c2ccc(C)c(F)c2)s1
",4.49974,0.772936087077,3.197841730058201
"Cc1c(C(=O)N2CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C2)nnn1-c1cccc2ncccc12
",1.77622,0.455903085232,3.831444969667496
"COc1ccc(-c2noc(-c3ccc(S(=O)(=O)NC(C)C)o3)n2)cc1
",2.6919,0.714042143553,2.3602202471656533
"O=C(Nc1ccc2c(c1)C(=O)CCC2)C(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",3.2291,0.8056988892370001,3.2003210729216542
"Cc1ncsc1C(=O)NCc1ccc(Br)s1
",3.20552,0.930172129315,2.4176530907329483
"Cc1ccc([C@H]2CSCCN2C(=O)CSc2ccccc2F)o1
",4.13592,0.7458503326,3.037888997739346
"Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N(C)C)ccc2C)c(C)c1
",3.42288,0.8897363011730001,2.0712820054074115
"CC(=O)Nc1ccc(C(=O)NNC(=O)c2cccn2C)cc1
",1.0583,0.750037236021,1.9721102424326595
"COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C)cc2)cc1OC
",3.05172,0.870937442636,2.2089087779591274
"Cc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1
",4.21074,0.7551162238629999,1.7534134670768662
"CCOC(=O)c1ccc(NC(=O)c2c([O-])[nH]c3ccccc3c2=O)cc1
",2.0307,0.702085817262,2.3424714283466965
"CN(C(=O)c1ccco1)c1ccccc1C(=O)Nc1ccn(CC[NH+](C)C)n1
",1.1495,0.650183130251,3.15314814836276
"C[C@H]1CCCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1
",4.0096,0.811977848006,2.5601743836592203
"COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[NH+]1CCC[C@H](C)C1
",2.99822,0.8587938625830001,3.9305283547951024
"[NH3+]Cc1ccc(CN2CCO[C@@H]3CCCC[C@@H]32)nc1
",0.9669,0.895540994445,3.7148234280814125
"CCCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2[C@H]1c1cccc(O)c1
",4.46074,0.697089699854,2.881819491321666
"O=C(/C=C\c1ccc(Cl)cc1)c1cccc[n+]1[O-]
",2.8695,0.365370746876,2.4140633897928185
"CC(C)n1ncnc1C[C@@H](C(=O)[O-])c1cccc(Br)c1
",1.6977,0.8392257125210001,3.3492269781989084
"C[C@H]1Nc2ncnn2[C@H](c2ccccc2Cl)[C@@H]1C(=O)Nc1ccccc1
",3.5898,0.72323741825,3.5920307082254554
"Cc1cc2occ(CC(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c2cc1C
",3.86652,0.767293856014,3.0895881303749206
"C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(C)(=O)=O)ccc21
",2.0158,0.434407004928,2.6079006624574963
"CCCCNC(=O)NC[C@@H]1COc2ccccc2O1
",1.9257,0.803513707329,2.4848155109473726
"C=CCN(Cc1cccc(C)n1)Cc1cccc(C)[nH+]1
",2.70074,0.75071171522,3.4954987913428535
"CC(C)C[C@H]1COCCN1C(=O)c1cc(C[NH+](C)Cc2ccccc2)on1
",1.7766,0.8107099650730001,4.016733813028283
"OC1(C[NH2+][C@H]2CCc3c(Br)cccc32)CCOCC1
",1.5413,0.892927165043,4.127659147311008
"CN1CCN(C(=O)CCn2cnc3ccccc32)[C@@H](c2ccccc2)C1
",2.9417,0.7212487500229999,2.6295062445935447
"O=C(CCc1ncc(-c2ccccc2)o1)Nc1ccnn1C[C@@H]1CCOC1
",3.1459,0.6850727457800001,2.9433011481419964
"CC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CCO1
",1.8996,0.863046698161,2.5980398407032403
"CC(C)[C@H](NC(=O)N[C@@H](c1nc(C2CC2)no1)C(C)C)c1nnc2ccccn12
",3.3833,0.619953244051,3.549037940876655
"CCn1c(C[C@@]2(O)CCC[C@@H](C)[C@@H]2C)[nH+]c2ccccc21
",3.205,0.910909375731,4.519846111684185
"CC(C)CS(=O)(=O)CC(=O)N1CC[C@H](C(N)=O)c2ccccc21
",1.063,0.879577021939,3.073148302950264
"CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)[C@@H]1CCC(=O)NC1
",2.6974,0.924640842545,3.38917808264472
"C[S@@](=O)c1ccc(CNC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
",1.2699,0.904362614664,3.6340966147883087
"C#CC[C@H](C)OC(=O)Cc1csc(-c2ccoc2)n1
",2.9006,0.616505933049,3.3578879118797733
"O=C1CSc2ccccc2N1C(=S)Nc1ccc(Oc2ccccc2)cc1
",5.3146,0.590514635479,2.2343876950415265
"C[NH+]1CCC[C@H](CNc2ncc([N+](=O)[O-])cc2Br)C1
",1.0889,0.648801808892,4.497667052381639
"CCOC(=O)/C(C#N)=C/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
",3.10078,0.277510075844,2.532887683438929
"O[C@H]1CCCCC[C@H]1C[C@H]1COc2ccccc21
",3.4939,0.791257450432,3.350824470588252
"Nc1ccc2c(N(Cc3cccs3)C[C@@H]3CCCO3)nc[nH+]c2n1
",2.2732,0.770962704622,3.998663502211652
"CC[C@H](NC(=O)c1cccnc1)[C@@H](O)c1ccc(C(F)(F)F)cc1
",3.3424,0.8626537227159999,2.8664573384969643
"O=C(NCCc1nnc2n1CCC2)Nc1ccccc1F
",1.7276,0.906980974484,2.1683656885280094
"Cc1ccc(C(=O)/C=N/N2CCCCC2)cc1
",2.64942,0.58832542922,2.2611303181042928
"CC(C)CNc1ccc(S(N)(=O)=O)c(N)c1
",0.9841,0.6963222497470001,2.236385837985696
"O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncccn1
",3.4274,0.868581569694,1.8851674621910102
"CCc1nnc(CN2C[C@@H]3CC[C@H](C2)[NH+](CCOC)C3)o1
",-0.2425,0.811245127209,5.464736695035311
"COC(=O)c1ccc(Cl)cc1NC(=O)N(C(C)C)C1CCN(C(C)=O)CC1
",3.3798,0.7770560521250001,2.3865044655261145
"Cc1ccc(NC(=O)C[NH+]2CC[C@H](Nc3ccccc3)C2)cc1Cl
",2.35622,0.780111330747,3.7495585546720926
"CCOC(=O)CCC(=O)c1ccc(Cl)c(C)c1
",3.17442,0.5901988797959999,1.7692478527435664
"COC(=O)c1cc(CN2CCC(=O)Nc3ccccc32)c(C)s1
",3.19192,0.865288647877,2.429002968240105
"C[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1
",4.4019,0.681198540068,2.710282673305532
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)Nc2ccnc(C(=O)N(C)C)c2)C1
",0.8542,0.738125025943,4.544027610310282
"C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccc(Cl)cc1
",4.4099,0.748113868178,2.4160613067361427
"CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC(=O)O[C@@H]3CC[C@H]2[C@]1(C)CO
",2.6316,0.756626886961,4.192092669507419
"O=C(Cc1ccccc1)NCCC(=O)N[C@H]1C[C@H]1c1cccc(Cl)c1
",3.0611,0.791277470851,2.6810922042500227
"CC(C)C1CCC(C(=O)[C@H]2CCO[C@]3(CCSC3)C2)CC1
",4.3202,0.7440574750229999,4.348822274809523
"O=C(Nc1nnc(-c2ccncc2)s1)c1cc2c(ccc3ccccc32)oc1=O
",4.112,0.347809236971,2.3141393106614974
"Cc1cc(N2CCC(n3cncn3)CC2)c2cc(OC(F)F)ccc2[nH+]1
",2.9967200000000003,0.710336622119,3.4764910279251984
"O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1
",3.2298,0.639257776298,2.2945038701543297
"CNC(=O)Cc1nc(CN2CCCC[C@@H]2CC(=O)OC)cs1
",1.3492,0.8082484444,2.9209571973368837
"COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)c1
",2.55982,0.758825535408,2.542105370571358
"Cc1ccc([C@H]2[C@@H](C)CCCN2C(=O)CN2C(=O)NC(=O)C2(C)C)cc1
",2.62502,0.842979745177,3.3244571855977103
"CCc1cnc(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)o1
",2.452,0.529387121847,2.6344134670768664
"Cc1ccc(-c2noc(CNc3ccccc3F)n2)cc1F
",3.93532,0.766085225486,2.0314508297142293
"CC[C@](C)([C@H](N)Cc1cnn(C)c1)[NH+]1CCCC1
",0.1373,0.802216656731,4.9012780863729875
"Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)N[C@H]4NN[C@H](C(C)C)S4)CC3=O)c2c1
",2.09022,0.582628502469,4.096125472365571
"CC[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1c(C)nn(C)c1C
",3.50034,0.8958905289579999,2.6291264281061157
"COCC[NH+]1CCC[C@@H]1CNC(=O)Cc1c(C)noc1Cl
",-0.01118,0.7637093613760001,4.676695214320411
"C[C@H]1CCCCC[C@H]1[NH2+][C@@H]1CCOC2(CCC2)C1
",2.6203,0.748880807353,5.0611699050221794
"CC[C@@H](C(=O)N1CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O
",1.7434,0.807896938961,2.7952736131239617
"C[C@H]1CCC[C@H](OCC(=O)Oc2cccc(-n3cccn3)c2)C1
",3.373,0.614947439353,3.0690300521838374
"CC(=O)Nc1ccccc1CN1CCN(C(=O)CCCc2ccccc2)CC1
",3.3121,0.788795079405,1.8979118181669372
"N#Cc1ccccc1Cn1cc([N+](=O)[O-])cn1
",1.71128,0.595436859172,2.2222329279944013
"C[C@@H](CCC[NH3+])NC(=O)c1ccccc1O
",0.5326,0.6941794046140001,3.0451956022117472
"C[C@H](CC(C)(C)c1ccccc1)NC(=O)NNC(=O)[C@H]1CCCO1
",2.2522,0.7248402721870001,3.1356463897442235
"C[C@H](NC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1)c1cccc(C#N)c1
",2.35068,0.90866692614,4.0080321332674105
"CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(OC)cc2OC)CC1=O
",4.2089,0.731079358145,2.827911445150161
"C[C@H]([NH3+])c1ccc(F)cc1OCC(C)(C)C(=O)[O-]
",0.2835,0.840132129539,3.849453030462828
"CNc1cc[nH+]c(N[C@@H]2CC(C)(C)Cc3nc(N(C)Cc4ccccc4)ncc32)n1
",3.4894,0.640111257144,4.0167361376468165
"CC(C)(C)C(=O)NNC(=O)[C@@H]1CCOc2ccccc21
",1.7462,0.773621747595,2.8375990061709366
"CC[C@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2cc(C)ccc2C)CC1
",2.38884,0.6561325304110001,3.7118985890686913
"COc1ccc(C[NH+]2CCC[C@@H](C(=O)c3ccccc3SC)C2)cc1O
",2.8005,0.600967150646,4.023328149844732
"CCNS(=O)(=O)c1ccc2c(c1)N(Cc1ccc(OCC)cn1)CC2
",2.3412,0.8204538368800001,2.3707249089827087
"O=C(NCCOc1ccc(F)c(F)c1)N[C@@H]1CC=CCC1
",2.7515,0.644720751856,2.751138229813065
"CCOc1c(Br)cc(C=O)cc1OC
",2.6689,0.776554516353,2.003421881238697
"CC(C)C[C@@H](C[NH3+])c1ncc(-c2cccc(Br)c2)[nH]1
",3.2108,0.858825106691,3.486920374385821
"O=C(Nc1ccc(Br)cc1)c1cc2ccccc2c(=O)[nH]1
",3.5429,0.729964010565,1.8553174665860157
"O=C([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
",1.3706,0.511791457927,2.306224389662938
"O=C(NCC1CCCCC1)[C@H]1C[C@@H](O)C[NH2+]1
",-0.6205,0.626790009446,4.210218038739436
"Cn1cc(CCC(=O)N2CC[C@H](N3CC[NH+](C)CC3)[C@H](CCCO)C2)cn1
",-0.8274,0.6807341779070001,4.268088258582728
"CC[C@@](C)(NC(=O)Nc1cccc(C[NH2+]C)c1)C(=O)[O-]
",-0.5801,0.676348953121,3.910354763746693
"COc1ccc(CNC(=O)[C@H](C)N2Cc3ccccc3C2=O)cc1
",2.3559,0.919197513835,2.3904227527374324
"C[C@]1([C@H](O)c2ccc3[nH]c(=O)oc3c2)CCCO1
",1.7236,0.8559526975820001,3.8033806022100896
"N#C[C@H](NC(=O)CCOc1ccc(C=O)cc1)c1ccc(Cl)c(Cl)c1
",3.955880000000001,0.715864266975,2.7367663950080896
"COC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)[C@H]1c1ccccc1Cl
",3.942180000000001,0.516019989737,3.2655701018920595
"CCOC[C@@H]1CCN(C(=O)[C@@H](C)c2ccc(CC)cc2)C1
",3.2375,0.7916488411,2.865064445089642
"CCc1cc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3cscn3)C2)ccn1
",2.7842,0.677426196298,3.892104787382503
"C[C@H](NC(=O)[C@H](C)n1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1
",3.4319,0.744813136314,2.8065766571210933
"CC1=C(C#N)[C@@H](Cc2ccccc2)C2=C(CC(C)(C)CC2=O)N1
",3.88928,0.8721558021349999,3.087492122739347
"C[C@@H](NC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1)c1ccc2c(c1)OCCCO2
",1.8493,0.756808668296,4.412081665507314
"Cc1cc(CN2CCN(C(=O)COc3ccccc3C)CC2)on1
",2.01464,0.843946969164,2.0718950113478787
"Cl[C@H]1CCC[C@@H](C[C@@H]2COc3ccccc32)C1
",4.3503,0.6796181393790001,3.5248450313715822
"Cc1ccc(NC(=O)NCCn2nnc3cc(C(=O)N4CCCC4)ccc32)cc1F
",2.93652,0.670425835283,2.259492100716724
"C[C@H](NNC(=S)N1CC[NH+](C)CC1)c1cnccn1
",-1.253,0.501612481853,4.597169963161825
"COc1cccc(C(=O)Nc2cc(F)c(OC)c(F)c2)c1
",3.2343,0.926276792451,1.80380436313774
"CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)CC1
",2.7692,0.790454544534,4.109392397788213
"COc1cc(Nc2cc(Cl)nc(N)n2)ccc1N1CCCC1=O
",2.5912,0.8330713485269999,2.3730495954590403
"CCC[NH2+][C@H]1[C@@H](C[NH+]2CC[C@H](C)C[C@@H]2C)CCCC1(C)C
",1.858,0.7777196842790001,5.916634211149045
"CC(=O)N(c1nc(/C=C/C(=O)Nc2c(C)cccc2C)cs1)c1ccccc1F
",5.23554,0.565179878643,2.504329878786184
"CCCn1nc(C(=O)OC[C@@H]2CC=CC[C@@H]2C)ccc1=O
",2.4124,0.6170188102149999,3.3322899991965524
"CS(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1
",1.9564,0.848215264808,2.2234403636428617
"C[C@H](c1ccccc1Cl)N(C)C(=O)C[C@@H]1C=CCC1
",4.2157,0.7248763079,3.112286210581932
"CC(C)[NH2+]Cc1ncoc1-c1ccc(C(C)C)cc1
",2.9368,0.88867766638,3.290744153974445
"CC(=O)c1csc(NC(=O)[C@H](C)c2ccc(Cl)c(Cl)c2)n1
",4.3947,0.801947116832,2.661454383659221
"CC(C)Cc1cn(CC2CCN(C(=O)[C@H](C)n3cncn3)CC2)nn1
",1.5679,0.80076963283,3.1567735920364135
"C[C@@H](NC(=O)Nc1ccc2c(c1)COC2)c1ccc(N2C(=O)NC[C@H]2C)cc1
",3.5176,0.7415422227959999,3.3425944742745037
"CCOc1c(F)cccc1C(=O)[O-]
",0.5879,0.701580541494,2.5580489807780573
"O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1F
",1.9739,0.932360675792,3.1391359942340467
"NC(=O)C1CCN(C(=O)c2ccccc2NC(=O)/C=C/c2cccc(-c3ccccc3)c2)CC1
",4.343,0.521115244021,2.1542539338672864
"Cc1nn(C)cc1CN1C[C@H](C)O[C@H](c2ccsc2)C1
",2.75202,0.866182350959,3.4136391521287837
"CCOc1ccc2c(c1)C(=O)C(=O)N2Cc1cc2c(cc1Cl)OCO2
",3.1969,0.772618073805,2.294758278430164
"CC/C=C(/C)C(=O)N1CCCCc2ccccc21
",3.7122,0.70465657831,2.30537379703264
"COc1ccc(-c2nnc(SCc3cc4c(cc3Br)OCO4)o2)cc1
",4.5287,0.536545901303,2.314312985386337
"CC(=O)c1ccc(NC(=O)Cn2nc3c(N4CCCCC4)nc4ccccc4n3c2=O)cc1
",2.8758,0.471474948444,2.3872397498515614
"CC(C)[C@H](O)[C@@H](c1ccccc1O)n1nnc2ccccc21
",2.7432,0.7724481890189999,3.1713349207936345
"CSCc1ccnc(N2CCC([NH+]3CCC[C@H]3C)CC2)c1
",1.9806,0.923532627233,4.459050603637957
"CCC[C@@H](CC=O)NC(=O)OC(C)(C)C
",2.2688,0.717095908864,2.8979722843978326
"CCN(NC(=O)c1cc(-c2ccccc2OC)on1)c1ccc(C)cc1
",3.82992,0.6624667525469999,2.3447014229355947
"CC[C@H](C)[C@](C)(O)CNC(=O)N[C@@H](c1nccs1)C1CC1
",2.6905,0.7214671239830001,3.901440855388296
"CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cc2C[C@H]1C
",1.1588,0.7019689965870001,2.846638617097785
"C[C@]1([C@@H](Br)c2ccc(F)c3ccccc23)CCCO1
",4.984,0.678345310869,3.4777527321107167
"COc1c(F)cccc1C(=O)Cl
",2.2133,0.667406234593,2.0605199267924537
"CCOC[C@H](C)N1CCC[NH+]2CCC[C@@H]2C1
",0.1644,0.755857764684,5.143556623876012
"COC(=O)Nc1ccc(NC(=O)N2CCC[C@H]2c2ccc(C)c(C)c2)cc1
",4.85074,0.7789966859819999,2.463932271623777
"CN(C1CC[NH2+]CC1)[C@@H]1CCOC2(CCCCC2)C1
",1.5259,0.8296214016519999,4.855083107341256
"O=C(CSCc1ccc(C(F)(F)F)cc1)NC1CC1
",3.2172,0.8876623729009999,1.967661961275997
"CCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(C#N)c1
",1.49058,0.502163799001,2.263933540856572
"Cc1cn([C@H]2C[C@H](NC(=O)C(C)C)[C@H](CO)O2)c(=O)[nH]c1=O
",-0.73438,0.70832309495,3.511695600720389
"COc1ccc(C[C@H](C)C[NH2+][C@@H]2CCO[C@@H]2C)cc1
",1.6146,0.854429363642,4.102229444337594
"Cc1cncc(NC(=O)c2sc3cccc(F)c3c2C)c1
",4.30454,0.7345450882250001,2.2270042462470325
"Nc1[nH]nc(NCc2ccccc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
",3.8751,0.526704354834,2.3011182695303294
"Cc1cscc1C[NH2+]CC(=O)NC1CCCCCC1
",1.95892,0.8007552990350001,3.370990761706336
"C[C@H](c1nc(N)nc(N(C)C)n1)N(C)C[C@@H]1CCN(Cc2ccccc2)C1
",2.0347,0.8040951142880001,3.21578636310978
"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(S(=O)(=O)c1ccccc1F)CC2
",-0.4228,0.747813739073,3.8502388259791607
"C[NH+](CC[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1)C1CC1
",-1.4173,0.662038867659,5.7974300450676814
"COc1cccc(NC(=O)CN(C)C(=O)C[NH+]2C[C@@H](C)CC[C@H]2C)c1
",0.7954,0.8122288826080001,4.052274100423387
"O=C(NCc1ccc(Br)cc1)Nc1ccc(F)cc1F
",4.049,0.837323346188,1.7069578283584723
"O[C@@H](CSc1ccc(Cl)cc1)[C@@H]1CCOC2(CCCC2)C1
",4.5324,0.7879484234849999,3.8486015938511375
"COc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)CC2)c1
",2.35256,0.8353422554950001,3.5622975978305416
"COc1cc(/C=C\C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc(OC)c1OC
",3.6231,0.185246216514,2.415471623099636
"O[C@H](CCC(F)(F)F)Cc1ccc(F)c(Br)c1
",3.8341,0.8111617176100001,2.7851511912214537
"COc1ccccc1/C=C/C[NH+](C)[C@H]1CCCc2c1cnn2C
",2.0342,0.92028916835,4.135843328459798
"[NH3+]C1CCN(Cc2cc(Cl)ccn2)CC1
",0.9413,0.828043755494,3.0464683603066
"Cc1ccc(C)c(C(=O)Nc2cccc(OCCCC#N)c2)c1
",4.23832,0.7792549171950001,1.9129802463466152
"O=C(NCC1(O)CCSCC1)c1cc2ccccc2cc1OC(F)F
",3.4291,0.8325810353659999,2.629230651127888
"O=C(NCC1CC1)NC[C@@H](O)c1cccc(C(F)(F)F)c1
",2.448,0.781864771089,2.5747968937806767
"O=c1oc2cccnc2n1CC[NH+](Cc1ccccc1F)C1CCCCC1
",2.5464,0.7241922997210001,3.845392421267604
"O=C(Oc1ccc(Br)cc1F)c1ccccn1
",3.2024,0.6213438863040001,1.9411069664559424
"OCCC1CCC(Nc2ncccn2)CC1
",1.8297,0.819576776092,2.2349023215021777
"CC[C@@H](Oc1cccc(C)c1)C(=O)O[C@@H](C)[C@H]1CCCO1
",3.26312,0.742490434476,3.378345720549896
"CCOC(=O)C1=C(C)[C@H](c2cccc(Oc3ccccc3)c2)NC([S-])=N1
",3.8632,0.6216897988660001,3.3731435790940383
"C[C@](O)(CNC(=O)[C@@H]1CC=CCC1)CN1CCOCC1
",0.5421,0.7368445471739999,3.3597654679182583
"CCn1cc[nH+]c1CN1CCN(c2nccs2)[C@H](C)C1
",1.4893,0.86514100249,4.174714357026977
"O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCCCCC1
",3.9486,0.589880175903,2.228092395404456
"COc1ccc(C2CC([NH2+]CC3C(C)(C)C3(C)C)C2)cc1
",3.1868,0.871555119176,3.2748980160365644
"N#CCC(=O)Nc1cccc(Br)c1F
",2.44038,0.883813455939,2.3344724885261456
"COc1ccc([C@@H](C)n2nccc2N)cc1OC
",2.0918,0.901948375413,2.6878606507574268
"CC(C)c1ocnc1C[NH+]1CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
",2.2585,0.8854164663680001,4.8130637978997415
"O=C(NCCc1nnc2n1CCC2)Nc1c(F)cc(F)cc1F
",2.0058,0.907673433145,2.4558368143939515
"Cc1cc(N)c(C)c(S(=O)(=O)NCc2nnn[n-]2)c1
",-0.49366,0.752370868245,3.6646811920452262
"CC1CCC(NC(=O)NCCNS(=O)(=O)c2ccccc2)CC1
",1.8428,0.695836329401,2.0184197729738362
"CC1(C)CCC[C@@H]1NC(=O)C[C@H](O)c1cccc(F)c1
",2.9441,0.881801432602,3.1867717984298523
"CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccco1
",2.4085,0.5315095916979999,2.9968909671614483
"O=C1C(=O)N(Cc2cscn2)c2cc(F)c(Cl)cc21
",2.6651,0.79757957097,2.570200757748029
"COc1cc(Cl)ccc1C(=O)Nc1nc2c(s1)CN(C)CC2
",3.0453,0.924321669091,2.2275739775341528
"C[C@@H](NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1)C(=O)NC(C)(C)C
",2.5357,0.766944313055,3.0778318334850354
"CCc1noc(-c2ccc(-n3cnc(C(=O)NCc4ccc(C(C)C)cc4)c3)nc2)n1
",3.9331,0.47350586384,2.559494714838353
"c1ccc([C@H]2C[NH2+][C@H]3CCCc4ccccc4[C@@H]3O2)cc1
",2.7675,0.848922545085,3.9496145974357217
"CCc1nc(NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)sc1C
",3.32312,0.892736460095,2.187277203340603
"NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CC1CCCCC1
",2.3956,0.931667830909,2.6208000544797407
"Cc1nc2nc(NCc3ccc(Cl)cc3)nn2c([O-])c1Cl
",2.42522,0.8007309834899999,2.8379434900540734
"COc1cc([C@@H](C)N[C@@H](C)Cc2cc(C)[nH]n2)ccc1SC
",3.73042,0.741759679522,3.325648877593048
"O=C(NCCc1cccnc1)c1c(Cl)ccc(Cl)c1Cl
",4.0143,0.830363147352,2.0048009602266035
"C[C@@H]1CN(S(=O)(=O)N(Cc2ccccc2)CC(F)F)CCO1
",1.7192,0.8020682648690001,2.9487187357984226
"CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1nc(-c2ccccn2)cs1
",1.9577,0.897806275038,2.7194582730994235
"COc1ccccc1COC(=O)/C=C\c1ccccc1[N+](=O)[O-]
",3.36,0.34680578144,2.0080095954590416
"Nc1cccc(CC(=O)N2CC(C(=O)[O-])C2)c1
",-0.9804,0.71376769897,2.5356746085964095
"c1coc(-c2nnc(C3CC[NH2+]CC3)s2)c1
",1.2389,0.863312342146,3.808638859963717
"CN(C)c1ccc(Cl)cc1NC(=O)C[NH2+]CC(F)(F)F
",1.4702,0.87367791496,3.2712882191940498
"Cc1ccccc1NC(=O)CCCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
",3.52502,0.801951688955,3.6996744808650224
"CC[C@@H](C)C[C@H](C)NC(=O)N(C)Cc1ccc(Br)o1
",4.0082,0.8256397829559999,3.2209543912359058
"Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1
",4.98894,0.39754354027,2.6210804518541444
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1n[nH]c([O-])n1
",1.6913200000000002,0.674222459142,2.4496167833055704
"CC[NH+](CCCS(=O)(=O)c1ccc(C)cc1)C1CC1
",1.22602,0.8264639736399999,3.763464440479378
"O=C1C[C@H](C(=O)N2CCOC[C@@H]2C2CC2)CN1C1CCCCCC1
",2.1951,0.745786557194,3.2398595580165743
"COc1c2c(cc3c1[C@@H](C(=O)Nc1cccc(C)c1)[N+](C)(CC(N)=O)CC3)OCO2
",1.90012,0.735466335345,3.69192489092146
"CC(C)Oc1ccccc1Cn1nc(C(C)(C)C)ccc1=O
",3.3763,0.8524464478139999,2.1952756648790643
"C[C@@H](Sc1ccccn1)C(=O)Nc1cccc(CN2CC[NH+](C)CC2)c1
",1.5312,0.763568003798,3.504200868075328
"CCCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C)ccc1OC
",2.94422,0.7857534616390001,1.82878769102614
"O=S(=O)([N-]c1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccc2c(c1)CCO2
",4.0794,0.579495587817,3.231613535802518
"CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccco1
",4.4857,0.52927681751,2.9532916925169665
"CCO[C@@H]1C[C@H]([O-])C12CCN(C(=O)c1ccccc1)CC2
",1.4467,0.854147471966,3.852456120963368
"C[NH+](C)CCN(Cc1cccnc1)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",-1.1967,0.618433332238,4.7908631520863585
"Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1
",3.37392,0.540191794986,2.158620626679321
"O=C(c1ccccn1)N1CCCSc2ccccc21
",3.2242,0.785028966418,2.1678695479201213
"Cc1cncc(NC(=O)C(=O)N[C@H]2CCC[C@H]([NH+](C)C)C2)c1
",-0.09958,0.703783750865,4.020280907857866
"CC(=O)N1CCN(C(=S)N[C@@H]2CCCC[C@H]2C)CC1
",1.6037,0.7481708315360001,2.8955547156617545
"CCOC(=O)CN(CC)Cc1cc(O)ccc1Br
",2.5397,0.8181336130600001,2.2188396018160907
"CS(=O)(=O)CC1(CC(=O)OC[C@@H]2CCCc3ccccc32)CC1
",2.8646,0.743930325352,3.1408690458162702
"COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1NC(C)=O
",1.7047,0.699099627122,2.0103152369703547
"C[C@H]([NH3+])Cc1cc(F)c(OCCS(C)(=O)=O)c(F)c1
",0.5611,0.849251354148,3.4648329375207996
"CCC[C@@]1(C2CCN(C(=O)c3noc4c3CCCC4)CC2)NC(=O)N(CCc2ccccn2)C1=O
",3.134,0.603253052869,3.4013429524444057
"Cc1ccc([C@@H](C)NC(=O)CCOCc2ccccc2)cc1F
",3.91822,0.760336869067,2.283118820224553
"COc1ccc(C)cc1NC(=O)C[S@](=O)Cc1cc(C)ccc1C
",3.50786,0.851769218268,2.637837972811475
"Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc1
",3.99932,0.872054115131,2.9004210504038674
"Cc1ncsc1CN1CCC[C@H](Nc2ncnc3c2CCC3)C1
",2.80672,0.928632791215,3.149727911766496
"COCCCn1ncc(Cl)c(Cl)c1=O
",1.5866,0.7532385672669999,2.294930788121288
"CCCc1cc(NC(=O)NCc2cccc(NC(=O)N(C)C)c2)n(C)n1
",2.7878,0.736902231832,2.356850643309814
"C[C@H]1CCCC[C@H]1NC(=O)N(C)[C@@H](C)Cc1cccs1
",3.8992,0.867693667938,3.3080494097576274
"C[C@@H](C(=O)N1CC[C@H](C(N)=O)c2ccccc21)c1cccc(F)c1
",2.935,0.933916380747,3.0476282496753377
"O=C(Cc1ccc(Br)cc1)N[C@@H](CO)c1ccccc1F
",2.9805,0.860716745678,2.383218660060786
"C[C@@H]1C[C@@H](OCC2(CS)CCCC2)CC(C)(C)C1
",4.708,0.695769096986,3.841288547911448
"CCn1cnc(S(=O)(=O)N2CCC[C@H]2CCCCl)c1
",2.0751,0.7593994251170001,3.247334888173921
"CCOCCCC(=O)Nc1cccc2c1CC[NH2+]C2
",1.0613,0.7643206304889999,3.163552719748293
"Cc1ccc(/C=C/C(=O)NNC(=O)COc2ccc(C)cc2Br)cc1
",3.30554,0.5844340712889999,2.0577391482645537
"NC(=O)CONC(=O)c1ccn(-c2c(F)cccc2F)n1
",0.2972,0.7930001875720001,2.6518502517319043
"O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)N[C@H]1CC=CCC1
",2.7486,0.6586399431009999,2.7858276996624216
"COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1
",5.4577,0.537202923525,3.457212178307076
"CC(C)=CC(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",2.0596,0.684693818418,2.3171944819860557
"CC(=O)Oc1ccccc1N1C(=S)NC(C)(C)C=C1C
",2.9888,0.5098281382850001,2.7603388723145152
"N#CCCN(Cc1cccnc1)C(=O)[C@H]1COc2ccccc2O1
",2.16388,0.845474958174,2.8224354353489383
"Cc1noc(C)c1CC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
",3.2237400000000003,0.742099920205,2.804931741729124
"COc1ccc(CN(C(=O)Cc2csc(C)n2)[C@H](C)C2CC2)cc1
",3.82992,0.742621056037,2.67862175321018
"CCn1nc(C)c2nc(C)nc(Nc3cccc(C(=O)NC)c3)c21
",2.56624,0.7685925013789999,2.391576317193234
"CC(C)Oc1ccc([C@@H](O)[C@@H]2CCc3cccnc32)cc1
",3.6322,0.907126778599,3.064388434659396
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCCCC1
",3.5399,0.574411829541,2.072791027925198
"Cc1cc([C@](C)(O)CNC(=O)CNC(=O)c2cccs2)c(C)o1
",1.71164,0.754651111718,3.0935197669701164
"C[C@H](O)CC[NH+](C)Cc1ccn(Cc2ccccc2)c1
",1.3219999999999998,0.7915187704790001,3.9692658727765564
"CCC[C@@H]1C[C@H]1NC(=O)c1ccc(NC=O)cc1
",2.1733,0.7581435441680001,2.9774493804906332
"Cc1ccsc1CNC(=O)COc1ccccn1
",2.14672,0.901061311244,2.1725885029149907
"COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)n3c(nc4ccccc43)N2)c1
",2.5166,0.735770392899,2.953285776014124
"CCn1nc(C)cc1C(=O)N1CCC[C@@H]1[C@H]1CCCC1=O
",2.18522,0.85940173734,3.229516335572041
"COC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(C)C
",2.7691,0.779808609402,2.6870537440698894
"CCN(CCc1nccs1)Cc1cc(O)ccc1Br
",3.6758,0.847221663776,2.5373233024988764
"CC[C@](C)(C#N)[C@]1(O)CCCCC1(C)C
",3.25758,0.745909726965,4.150011069125815
"CSc1cccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+]2CCc3ccccc3C2)c1
",2.1842,0.400483373826,4.073813245586372
"C[C@H](c1ccccc1)N(C)C(=O)CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
",3.9,0.7518895016150001,4.835995877279821
"Cc1cccc(N2CC[NH+](CC[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)c1
",1.59612,0.740953957815,3.6001242475197053
"CC(=O)N[C@H]1CCC(=O)C=C1c1ccccc1
",1.9376,0.8468090145389999,2.73418407583684
"Cc1ccc(NC2(C(=O)N[C@H](C)c3ncn[nH]3)CCCC2)cc1
",2.71522,0.7886358095839999,3.0450533334036813
"O=S(=O)(NCC1CCCC1)c1cnn(-c2ccccn2)c1
",1.7358,0.919446645782,2.337193431277063
"CCC[C@H]([NH3+])c1ccc(F)cc1
",1.9088,0.717991405589,3.2060460309285954
"C[C@](N)(C#N)c1ccccc1Cl
",2.03748,0.722639413169,2.86717780540412
"CCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1
",3.626,0.7424924178839999,2.300183636103407
"COc1ccc2nc(N3CC(C(=O)NCc4nc(C)no4)C3)sc2c1
",1.74892,0.747134064233,2.450903890564509
"COc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1Br
",2.8024,0.8140202850849999,2.209392461852582
"Cc1cc(C(=O)NC[C@H]2CC[C@@H](C(=O)[O-])O2)c(C)s1
",0.39224,0.885231839296,3.658360029941091
"COc1ccccc1O[C@H](C)C(=O)NNC(=O)c1ccccc1Cl
",2.5771,0.8122325774079999,2.2313620517176425
"CC(C)C[NH+]1CCC[C@@H]1c1cccc(F)c1
",2.2015,0.8017639035340001,4.467765597267865
"COc1c(C)cc(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1C
",2.16634,0.798595339782,2.6563090878192845
"Cc1nnc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1
",2.17552,0.711808693558,2.2475702692318382
"C[C@@H]1CCc2sc(NC(=O)C=CC(=O)[O-])c(C#N)c2C1
",0.98918,0.851582534912,3.5042485166604465
"C[C@]1([C@@H](O)c2cccc(OC(F)(F)F)c2)CCCO1
",3.1877,0.9076109933,3.4875038169233386
"C=CCc1ccccc1OS(=O)(=O)c1ccccc1OC
",3.1914,0.598367020109,2.088047531775062
"N#Cc1cccc(NC(=O)OC2CC[NH2+]CC2)c1
",0.8325799999999999,0.823860228699,3.3250385029149907
"O=C(Oc1ccc(-c2noc(C3CC3)n2)cc1)C1CC=CC1
",3.4856,0.479840408284,2.4510529244944497
"CCC[NH+]1CCC([C@@H](C)[NH2+][C@@H]2CCS(=O)(=O)C2)CC1
",-1.1697,0.706482778705,5.832454570523876
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC(C)(C)S(C)(=O)=O
",1.7508,0.792387351503,3.16100747206216
"COCCCN(C)C(=O)N1CCC(CC(=O)[O-])CC1
",-0.0733,0.65289668678,2.778058706838125
"NC(=O)COc1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1
",2.7507,0.834235507174,1.8645167880161075
"O=C(NCc1nnc2n1CCC2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
",2.4429,0.626627681202,2.36478703184215
"Cc1c(C[NH2+]Cc2cc(-c3ccco3)n[nH]2)cnn1C
",0.97522,0.7369449918619999,3.609861949237591
"CCc1cccc(C)c1NC(=O)c1nc2ccccc2nc1N1CCCCC1
",4.74322,0.6846451767380001,2.1910348950900134
"ClCC[C@H]1CCC[NH+](Cc2ccnc3ccccc23)C1
",2.6586,0.853541678369,4.229780166333134
"Cc1ccc(C)c(OCCn2ccc(=O)c3sccc32)c1
",3.75884,0.7127670476629999,2.3936397742783235
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)C=C1CCSCC1
",2.2878,0.642430945763,3.69274360557008
"C[C@H](CO)NC(=O)C(=O)Nc1cccc(OC2CCCC2)c1
",1.4435,0.7257031521789999,2.5752611675602104
"O=C(/C=C\c1ccc(OC(=O)c2cccnc2)cc1)c1ccccc1
",4.1969,0.29261087374,1.8975096134158418
"Cc1cc(CSc2ccccc2C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)no1
",5.90482,0.350239557081,2.885603562349312
"COCC(=O)Oc1ccc(C(C)=O)cc1OC
",1.4496,0.445568336943,1.8499528694659748
"Cc1cc(-c2nnc(C[NH+](C)[C@@H](c3ccccc3)C(C)C)o2)c(C)o1
",3.3584400000000003,0.733386069997,4.014647478975295
"CC(C)(C)[C@@H]1CC[C@@H](C#N)[C@H]([NH+]2CCC[C@@H]2C(N)=O)C1
",0.8735799999999999,0.7988303399719999,5.3522508600252
"CCOc1ccc(/C=N/NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC
",3.7014,0.409728816995,3.3413444204193894
"COc1cc(CNC(=O)c2c(C)nn(C)c2Cl)ccc1OCc1ccccc1
",3.89952,0.632483208631,2.022125947778532
"C[C@@H](Oc1ccc(Br)cc1)c1nnc(SCC(=O)NC2CCCC2)n1C
",3.8685,0.64251943833,2.687440876391335
"Cc1ccc(C(=O)C[C@H]2CCC[NH2+]2)cc1
",1.29362,0.748052712642,3.7425592666463516
"CC[NH+]1CC[C@@H]([NH2+]CCCNC(=O)C2CCC2)[C@H](C)C1
",-0.8306,0.5495686158690001,5.288108750416967
"O=C(C=C1CCSCC1)N[C@H]1CCO[C@@]2(CCSC2)C1
",2.6107,0.7931409895970001,4.801273589273353
"CC(=O)C1=C(C)C(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2Cl)=N[C@H]1C
",0.8531,0.7183266390019999,4.419841356025909
"COc1ccc([C@@H](O)CN[C@H](C)c2cnc(C)s2)cc1OC
",2.85292,0.814518138358,3.052779772927223
"C[C@@H]1CC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C[C@@H](C)O1
",3.0476,0.8334313191670001,3.0891537427115594
"Cc1ccc(C[NH+](C)C[C@@H]2CCC[NH+]3CCCC[C@H]23)o1
",0.45012,0.837294541256,5.828685668769162
"[O-]c1c(F)cc(C[NH+]2CC[C@@H]3OCCC[C@@H]3C2)cc1F
",0.6222,0.879760157344,5.196219912938657
"CS(=O)(=O)c1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)C3=COCCO3)sc2c1
",-0.1639,0.668130275296,3.8208037286237007
"O=C(NCCc1n[nH]c(-c2ccco2)n1)C(=O)Nc1cccc(F)c1
",1.5012,0.61362791225,2.482370466945873
"COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(C)[C@H](C)[C@@H]2C)c1
",0.9729,0.724580603022,3.2631993873029237
"Nc1ccc([C@@H](O)[C@@H](CO)NC(=O)c2ccco2)cc1
",0.6861,0.611228931557,2.9281809392889926
"N#CCCN(Cc1ccco1)Cc1c(Cl)ccc2cccnc12
",4.39708,0.645139765046,2.4714977523079327
"O=C(NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)[C@@H]1Cc2ccccc2S1
",2.8683,0.8784872509810001,3.0603718745410875
"O=C(Oc1cccc(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",3.9369,0.593490038788,2.346471316846813
"CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1
",3.8202,0.731186780202,2.9270277782244207
"CC1=C(CNC(=O)[C@@H]2CCC(=O)N(Cc3ccc(Cl)cc3)C2)[C@H](C)N=N1
",3.3231,0.8425476308959999,3.4710117114885684
"Cc1ccccc1[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)N(C)C)cc1
",3.74352,0.871294245069,2.46761972101649
"C[C@H](c1ccccc1)N(C)C(=O)c1ccc(CSc2ncn[nH]2)cc1
",3.9302,0.659946287887,2.6209754609421547
"CC(C)C[C@@H](C(=O)N[C@H](C)Cc1cccs1)N1CCCCC1=O
",3.2225,0.818103823126,3.1641098275856727
"C[NH+](Cc1nc(C(F)(F)F)cs1)Cc1c[nH]nc1-c1ccc(F)cc1
",2.906,0.6720952974359999,4.1220899114916065
"CCC([NH3+])(CC)C(=O)Nc1ccc(N2CCOCC2)nc1
",0.6574,0.850261213277,2.9482949894021817
"O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1cc(Cl)c(Cl)cc1Cl
",3.3056,0.743578029792,2.905810131271826
"COc1cc(N2CCn3c(nc4ccccc43)C2)ccc1NC(=O)COc1ccccc1C
",4.39102,0.459286783021,2.2920117184750435
"CC[C@]1(c2ccccc2)NC(=O)N(Cc2cc(=O)n(C)c(=O)n2C)C1=O
",0.4413,0.821666169194,2.9641182591912543
"O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2cccc(Cl)c2)CC1
",3.174,0.6224839658669999,2.1349477156028325
"CCOC(=O)[C@@H](c1cccc(C)c1)c1n[nH]c(C(C)C)n1
",2.93152,0.850847546469,3.067562871722882
"Fc1ccccc1-c1nc2ncccn2c1NCc1ccc(Cl)cc1
",4.8009,0.548098759563,2.242838380539128
"Cc1ccc(C)c([C@H](C)NS(C)(=O)=O)c1
",1.91364,0.862228085395,2.4525876690132176
"CN(CC(=O)NCC(C)(C)N1CCS(=O)CC1)C(=O)c1cccs1
",0.7792,0.815545110467,2.920436300493515
"CN1CC(=O)N(C[C@@H]2CCC[NH2+]2)CC1=O
",-1.9872,0.611910284076,4.586838387525472
"CC[C@H](CCO)NC(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1
",3.63308,0.6990245997750001,2.5792544154383634
"CCOC(=O)[C@H]1CCCN(c2ncnc(Nc3cccc(C)n3)c2N)C1
",2.28532,0.787506389591,2.872011978262437
"COC(=O)c1ccsc1N1CC[C@@H](Nc2ncccn2)C1=O
",1.5421,0.8689643978470001,3.2109055489852363
"O=C(CC1(O)CCCCC1)NCCCCn1ccccc1=O
",1.83,0.760130513795,2.4339497308131306
"O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccn(S(=O)(=O)c2ccccc2)c1
",3.8327,0.6447796435800001,2.3687967971559694
"COc1ccc(Cl)c(NNC(=O)[C@H]2C[C@H]2C)c1
",2.4477,0.811522213705,2.8310214295125977
"Cc1ccc(C)c(-n2ccnc2[S@](=O)[C@H](C)C(=O)N(C)C(C)C)c1
",2.85204,0.829494549665,3.634630743217243
"CS(=O)(=O)[N-]c1ccccc1CNc1nc(-c2ccncc2)nc2c1CCC2
",3.6042,0.668370078105,3.1343323309874496
"C[C@@H]1CC[C@@H]([NH+]2CCN(C3CCCCC3)CC2)C1
",1.7082,0.7911164967700001,4.456548193775019
"CC[NH+](CC)CCC(=O)Nc1ccc(Br)cc1
",1.7024,0.830159215685,3.1368498878962026
"Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1
",4.068219999999998,0.8490325799580001,1.7920583875925598
"N#Cc1c(NC(=O)C(F)(F)F)cn2ccccc12
",2.31178,0.848607536478,2.6898433694770016
"C/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N1CCN(c2ccc(F)cc2)CC1
",-1.4716,0.487775292737,4.498099896557713
"O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
",3.7785,0.599640104933,1.962919263042956
"C[C@H]1CN(Cc2cc(N)cc[nH+]2)C[C@H](C)S1
",1.4087,0.855776591435,4.782057904960172
"O=CN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CCOc2ccccc2F)CC1
",1.2753,0.509592149774,2.557721710595404
"Nc1cc(N)cc(Oc2ccc3ccccc3c2)c1
",3.7965,0.659373626283,1.9198458666014415
"Cc1onc(-c2ccccc2Cl)c1-c1nc(CC2CC[NH+](C)CC2)no1
",2.82062,0.7560396955550001,3.5261137971559684
"CC(C)=CC(=O)NCc1nc(C)c(C)s1
",2.34234,0.8015706013160001,2.5531608111116078
"C[NH2+][C@H](C)[C@@H](C)C[C@@H]1COc2ccccc21
",1.7705,0.827974131297,4.321502309494742
"Cc1nn(CC(=O)NCc2cccnc2)c(=O)c2c(-n3cccc3)n(-c3ccc(Cl)cc3)nc12
",3.04612,0.403708729402,2.674386115970897
"CCSc1nnc(-c2ccccc2NC(=O)[C@H]2CC[NH2+]C2)c([O-])n1
",0.246,0.7703429542219999,4.144404771230446
"CCC[C@H](C)C(=O)Nc1cccc(Cn2cccn2)c1
",3.3061,0.860504730023,2.4611354655010818
"CN(Cc1cccnc1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1
",3.8929,0.492582415225,2.382539814831519
"CCC[C@@H]([NH3+])CC[C@H]1CCOC2(CCCCC2)C1
",3.3067,0.7886188360969999,4.512366565576369
"C#CCN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21
",3.7889,0.5728867460029999,3.3093141736800518
"O=C(c1cccc(F)c1)[C@H]1CCCc2cccnc21
",3.5235,0.750613013258,2.7209981682900306
"O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
",-1.4244,0.52153648792,4.333612933907404
"N#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)CN2CCOCC2)c1
",1.02628,0.7548715403440001,2.7002011870884597
"CC[NH+](C)C[C@@H]1CCN(Cc2sccc2OC)C1
",1.1132,0.844016392879,4.323007751531358
"CC(C)n1cc(C#N)c(NC(=O)C(=O)N[C@@H]2C[C@H]2C)n1
",0.79878,0.809663408136,3.715807924567864
"COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1
",3.7253,0.720580085895,3.175755787392391
"COc1cccc(Sc2ccc(N3CCC[C@H](C(=O)NCc4cccs4)C3)nn2)c1
",4.2307,0.569270659644,2.9069241316295784
"COC[C@H](C)[NH2+]Cc1ccc2c(c1)CCO2
",0.7198,0.810182804548,3.8228869977727062
"O=S(=O)(NCc1cccc(OCC(F)(F)F)c1)N1CCOCC1
",1.2943,0.845631293818,2.296988811435373
"CCOc1ccc(NC(=O)N2CCCC2)cc1Cl
",3.3664,0.89582065139,1.703372892055263
"C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
",-0.0405,0.837708187388,3.5027840649546267
"O=C(C[NH+]1CCOc2ccccc2C1)NC1CCCCC1
",0.9128,0.8816119163070001,3.694613440731181
"COc1ccc(C)cc1CCNC(=O)C(=O)Nc1cc(F)ccc1OC
",2.44872,0.7757897034289999,1.9632256433098136
"Cc1ccc([S@@](=O)/N=C/c2ccc(F)cc2)cc1
",3.27582,0.7665309376270001,2.810658768404485
"CN(CCOCC1CC1)C(=O)C(C)(C)CCl
",2.1364,0.511514759907,2.6369979258977825
"CCc1ccc([C@@H]2COCCN2C(=O)NCc2ccc(OC(C)C)cc2)o1
",3.9123,0.8071997125560001,2.9243527090810577
"CCCN(CCC)C(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1
",3.0663,0.830397224146,2.472427695964198
"CCOC(=O)C[NH+]1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C)C2
",0.8605,0.836653475788,4.578212524277547
"C[NH2+]Cc1cccc(S(=O)(=O)N2C[C@@H](C)[C@@H](C)C2)c1
",0.6563,0.8981317240100001,3.908906183787245
"Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](C)c3ccccc3)c2)cc1
",4.32932,0.585525244595,2.3023856284630977
"C=C(C)Cc1c(C)nc(-c2ccc(Cl)cc2)[nH]c1=O
",3.51732,0.850711114251,2.3777237955955237
"COC(=O)c1cccc(NC(=O)c2ncccc2OC(C)C)c1C
",3.21612,0.839743900265,2.0611628739200896
"CCCCCC[C@@H](C)NC(=O)c1nc2nccc(C)n2n1
",2.52142,0.7937648456149999,2.8310478647543977
"CCc1cn[nH]c1[C@@H]1CCCN(Cc2c(OC)cccc2OC)C1
",3.3689,0.8657960193950001,2.8552315270832884
"COc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1OC
",-1.2695,0.7640844827519999,4.220922394065293
"O=C(CCc1cnn(-c2ccccc2)c1)Oc1ccc2ccc(=O)oc2c1
",3.5169,0.302148614969,2.280153615197321
"C[C@@H]1CCC[NH+]1CC(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1
",2.097,0.850354756929,3.8434348026513847
"O=C(NCC[C@H]1CCCO1)c1ccc(Cl)cc1F
",2.778,0.909091497443,2.4139094471375167
"COc1ccccc1CNc1ncc(-c2ccc(Cl)cc2)c(-c2[nH+]ccn2C)n1
",4.2373,0.498930751197,3.0257687676750717
"C[C@H]1CCCC[C@H]1[NH2+]C[C@H](C(=O)N1CCOCC1)c1ccccc1
",1.7711,0.900289749664,3.8860574073671965
"C[NH+](C)[C@@H](CNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1cccs1
",0.6916,0.7750736294589999,3.9356173938491534
"Cc1cc2cc(C(F)(F)F)nc-2n(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)c1
",4.3014199999999985,0.6108699250649999,2.7872063577805517
"C#Cc1cc(F)c(NC(=O)N[C@H](C)CC2CC2)c(F)c1
",3.2562,0.802205393587,3.0208957893877213
"C[C@@H](CNC(=O)[C@H]1COc2ccccc2O1)Oc1ccccc1Cl
",3.0635,0.892147851753,2.8684053774145664
"COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccccc3c2=O)cc1
",4.4033,0.331286320738,2.041314236056122
"Cc1nc(CNC(=O)[C@@H]2C[C@H]2c2c(F)cccc2F)sc1C
",3.45804,0.916467107983,3.217015586294183
"O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(F)c1
",5.0018,0.2915865247,2.2206580203115682
"Cn1c([C@H]2CCCN2C(=O)CCc2ccco2)nc2ccccc21
",3.4626,0.7227165111980001,2.7242187320522344
"CCCSc1nc(NN2C(=O)CCC2=O)c2c3c(sc2n1)CC[C@H](C)C3
",3.7941,0.461135165828,3.447203662254122
"Cc1noc2c1[C@@H](c1ccco1)C(C#N)=C(N)O2
",1.7942,0.8251795986849999,3.637344741255165
"Nc1cc(F)ccc1SCc1cccc(Cl)n1
",3.7486,0.508263390199,2.297512735686709
"CC(=O)Nc1cccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)c1
",0.541,0.7496202911290001,2.746471416626253
"Cc1ccccc1[C@H]1CCC[NH+]1Cc1cnc2c(-c3ccccc3)cnn2c1
",3.62472,0.5807969073579999,4.000726501614634
"CO[C@@H]1CCC[C@@H]1[NH2+]C[C@@H]1Cc2[nH+]c[nH]c2CN1
",-1.026,0.6743148902230001,6.029720842141226
"CC(C)OC(=O)NCc1ccc(N[C@@H]2CCN(c3ccccc3)C2=O)cc1
",3.5386,0.8000038014,2.6078350267633734
"COC(C)(C)CNC(=O)N[C@@H](C)CCc1ccccc1
",2.7319,0.801426055626,2.5699805446324757
"O=C(Nc1ccccc1C[NH+]1CCSCC1)N1CCC[C@@H]2CCC[C@H]21
",2.6147,0.8667812298280001,4.15269085289867
"COc1ccc2nc(NC(=O)/C=C/c3ccccc3Cl)sc2c1
",4.6102,0.671909247858,2.040987325421387
"N#CCCN(CCC(F)(F)F)Cc1cc(Cl)cc2c1OCOC2
",3.87458,0.757213372799,2.9001056383584487
"CC(C)COC[C@H](C)NC(=O)N1CCO[C@@H](C)[C@H]1C
",1.8663,0.836291103074,3.6759709224673056
"N#[N+]Nc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cn1
",2.99518,0.50152163424,2.546513229511614
"COC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",2.6075,0.8260451989659999,2.9640643956194364
"Cc1cccc(C(=O)N(C)Cc2nnc(C)n2C)c1O
",1.40974,0.927835475761,2.3182927184683617
"COc1ccc(OC)c(NC(=O)CNc2cc(C)c(Cl)cc2OC)c1
",3.72482,0.760901596359,1.950431169287011
"O=C(N[C@H](Cc1ccccc1)C1CC1)N1CCC[C@@H]1C[NH+]1CCC[C@@H]1CO
",1.2213,0.682255369471,4.532286796244106
"CC(C)(C)C[C@H](CO)[NH2+][C@H]1CC(C)(C)Oc2ccccc21
",2.6493,0.892759971794,4.238951592554131
"O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F
",3.2686,0.63255021693,3.3506067338722776
"C[C@H]1CN(C(=O)CSc2nnnn2C)[C@H](C)CO1
",-0.062,0.7385352073970001,3.326330701757601
"CCC1(CNC(=O)C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)CC1
",2.5263,0.7937302601880001,2.519327360439421
"Cc1ccn2c(C[NH+](C)Cc3cn(C)nc3C(C)C)cnc2c1
",1.71452,0.7850907382619999,4.128655824662423
"O=C(NCc1ccnc(-n2cccn2)c1)C(=O)Nc1cccc2cnccc12
",2.0704,0.536469725845,2.4028953495407097
"Cc1cc(COC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)on1
",3.78832,0.472365363366,2.4997413464534066
"C[C@H](O)CN(C)C(=O)NCc1c(F)cccc1OC(F)F
",1.9493,0.848999241934,2.927062350692188
"Cc1cc2nc(NC(=O)c3cnn(-c4ccccc4)c3C)sc2cc1C
",4.65956,0.550976960655,2.1398887410229133
"O=C(CCc1cc2n(n1)CC[NH2+]C2)N[C@H]1COC2(CCCC2)C1
",0.1106,0.8493374927259999,4.725763109382687
"COC(=O)c1nc(Cl)ccc1S(=O)(=O)[N-]c1cccc(-c2ncn[nH]2)c1
",2.7008,0.519141850198,3.488022534774513
"Cc1[nH]c2ccccc2c1C1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
",4.4801199999999985,0.365811967999,2.611329857448551
"C[NH+](C)CCC1CC[NH+]([C@H]2CCC[C@@H](C3CC3)C2)CC1
",0.7847,0.748706327116,5.510095022574128
"CC[NH2+]Cc1ccc(CN2CC[NH+]3CCC[C@@H]3C2)nc1
",-0.9722,0.762181085685,5.32374366046612
"O=C([O-])[C@H]1CCN(c2ccc(F)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1
",3.162,0.786133446245,3.302370966791828
"C[C@H]1CCC[C@@H](C)[NH+]1Cc1nnc(C2CCC2)o1
",1.6829,0.8945841933319999,4.764123830274071
"CN1CC[NH+](C)C[C@H]1c1nc(C[NH2+]C(C)(C)C)cc(=O)[nH]1
",-1.867,0.650015825212,5.543611511582471
"Cc1ccc(SCCNC(=O)c2cccnc2N2CCCC2)cc1
",3.51232,0.630277734563,2.0562367600339755
"CC1(C)CCCC[C@@H]1[NH2+]C[C@@H]1CC[C@H](C(N)=O)O1
",0.5515,0.785065320395,4.738080029369093
"C#CCN1CCC(C(=O)N[C@H](C)COc2ccccc2C)CC1
",2.22372,0.8209347813869999,2.639156690047038
"Cc1cccc([N+]2=CCC(C)(C)[NH+]=C2[S-])c1
",0.8756200000000001,0.5712964825869999,4.429615258565115
"C[C@@H](CO)[NH2+]Cc1c[nH]nc1-c1ccccc1
",0.5209,0.717390488565,4.0125492445966495
"CSC[C@@H]1CCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1
",2.1668,0.8510097631389999,3.20150742373952
"CCOc1cc2c(cc1NCC(=O)N1CCCC[C@H]1C)O[C@@H](C)C2
",3.2216,0.88546040766,3.1096083874480116
"CCOC(=O)[C@@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)CSc1ccccc1
",-0.34278000000000003,0.559315689901,3.633898464748923
"CC1=C[C@@H]([C@H]2N=N[C@H](S)N2/N=C/c2c(F)cccc2Cl)N=N1
",3.8585,0.6387210406480001,4.921120317884034
"Cc1ncc(C[NH+](C)C[C@H](O)COc2ccccc2)s1
",0.90612,0.809473879295,3.941218909213804
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@H]1CCO[C@@H]1C
",3.01352,0.931610458862,3.3013699731209325
"CN(Cc1ncnn1C)S(=O)(=O)c1cccc(C#N)c1
",0.50748,0.8343678969789999,2.454401669517312
"COc1ccc(/C(=N/O)C(C)(C)NO)cc1
",1.6309,0.416153631786,2.5266665433268654
"C=CCN1C(=O)NC(=O)/C(=C\N[C@H](CC)CC2=c3ccccc3=[NH+]C2)C1=O
",-1.5423,0.327809336508,4.208746239235112
"COc1cc(C)c(C[NH2+][C@@H](C)c2ccc(C(F)(F)F)cc2)cc1OC
",3.85562,0.827857417032,3.310987338770209
"COC(=O)C[C@H]1CN(C(=O)Cc2ccc[nH]2)CCO1
",0.3477,0.816054026218,3.0626340657259266
"Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
",3.13492,0.492902447623,2.316783648750452
"CCc1nn(C)cc1C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1
",1.1209,0.8638700537489999,2.7632088488559705
"CCN(C(=O)c1cc(C)n(-c2ccccn2)c1C)c1nc(C)cs1
",3.92076,0.698981517006,2.504558865987722
"CN1C(N)=[NH+]C[C@]12CCC[C@H](C1CC1)C2
",-0.3339,0.64149660872,5.0963766083461035
"CC1(C)O[C@](C)([C@H](O)C2CCCCC2)CC[C@H]1C(=O)[O-]
",1.6414,0.861837638504,4.378703988512206
"O=C(NCCOc1ccc(F)c(F)c1)N[C@@H]1CCc2c(O)cccc21
",3.0359,0.719495833969,2.6948249463159364
"COc1ccccc1[C@@H](CNC(=O)c1cc2ccccc2oc1=O)[NH+]1CCCC1
",1.9514,0.6317124068600001,3.637780629803221
"CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3[nH]2)cc1
",4.0809,0.638431328924,2.3523131324344604
"COC(=O)c1cc(C[NH+](C(C)C)C2CCC2)c(C)s1
",2.18892,0.841873807265,4.069146584579624
"CN1CCN(C(=O)c2ccc(Sc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1
",3.787,0.568038432632,2.1876960858809418
"CCc1nc(C)c([C@H](C)NC[C@@H](OC)c2ccc(F)cc2)s1
",4.191319999999998,0.7970467632520001,3.2286645144152413
"O=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(Br)cc2)ns1
",4.1242,0.663746019477,2.0544849779030616
"Nc1cnn(Cc2ccccc2)c1C(F)F
",2.4512,0.8677079358700002,2.3113730907329484
"CCCC(=O)N1CC[C@@H](c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)C1
",3.80672,0.821487722651,2.6830768060367323
"CCCC(=O)N1CCC(C(=O)NC2(c3cccc(F)c3)CCOCC2)CC1
",2.9863,0.850846414735,2.473962325474385
"CC(=O)c1nc2ccccc2n1C(=O)C[NH+]1CCCC1
",0.5578,0.8466681902959999,3.7646340140149186
"O=C(c1cccnc1N1CCCC1)N1CCC(CCc2ccccc2)CC1
",4.1668,0.7688942758480001,2.0492048079918685
"CN(Cc1[nH+]ccn1C)C(=O)c1csc(-c2ccsc2)n1
",2.2964,0.741994268551,3.618110543509093
"CC(C)c1nnc(NC(=O)CSc2ccccc2N)o1
",2.506,0.648471480192,2.376562773413415
"O=C(NCc1ccc(Cl)cc1)c1ccc(C[S@](=O)c2ccccc2)o1
",4.1708,0.677527065701,2.6301543070960007
"COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCNC(=O)[C@@H]3C)CC2)cc1
",0.4428,0.815040887114,2.6638893404496877
"OCc1cc(F)ccc1-n1nnc2ccccc21
",2.0519,0.7524808995000001,2.1073118756960567
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CC[C@H](C[NH+]2CCCCC2)C1
",1.12244,0.859429221972,4.549036215502311
"CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Br)c1=O
",4.8997,0.512050712706,2.404679436435373
"Cc1cccc(C)c1NC(=O)C(=O)NCCCc1ccccc1
",2.99094,0.651984294731,1.7766275836247214
"CNC(=O)c1ccc(CNC(=O)Cc2csc(-c3ccoc3)n2)cc1
",2.6216,0.709625642896,2.2627954669458727
"CCc1cccc(C(=O)N(Cc2cccnc2)[C@H]2CCS(=O)(=O)C2)c1O
",2.1791,0.8693791656059999,2.8643062168635254
"O=C1N=C([O-])/C(=C/NN2CCOCC2)C(=O)N1c1ccc(F)cc1
",-0.2282,0.7934515432800001,3.0995506772931862
"C[C@H](Cc1ccc(Cl)cc1)NCc1cccc(-c2nc[nH]n2)c1
",3.8459,0.700384238962,2.9308286073834338
"CCc1nc2cc(N[C@@H]3CSCC(C)(C)C3)ccc2o1
",4.3338,0.874476179091,3.372256113274358
"CC1(C)CCC[C@H]1n1c(-c2cccs2)n[nH]c1=S
",4.42039,0.790166215634,3.36716827066693
"Cn1ncnc1NC(=O)NCc1cc(F)ccc1Br
",2.0384,0.909944954926,2.515704386195054
"[NH3+][C@@](C(=O)[O-])(c1ccc(P(=O)([O-])[O-])cc1)C1CC1
",-3.1773,0.594688546863,4.705089364341715
"O=S(=O)(Cc1cccc(C(F)(F)F)c1)NCc1csc(-c2cccs2)n1
",4.51,0.612816357066,2.4498170553224607
"CCN(Cc1cncs1)[C@H](C)CS(C)(=O)=O
",1.3981,0.785517430468,3.347089471133524
"O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1=O
",0.5407,0.787015488566,2.22467828893985
"Cc1ccc(S(=O)(=O)NC2N=NN=N2)cc1
",1.38992,0.8711726952069999,2.9475884753483332
"CC(C)Cc1ccc([C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)cc1
",1.8793,0.841219214376,3.153839789451117
"CC[NH+](Cc1cc(Cl)ccc1N)C1CC1
",1.4894,0.7551343173780001,4.134949135314271
"CC(C)CCNS(=O)(=O)c1ccccc1OC(F)(F)F
",2.9096,0.871201156354,2.1313134731853416
"COc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC
",2.73542,0.731021237871,1.8268750446626625
"COc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1
",0.3794,0.714000958479,3.0868155518835336
"Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)(C)C)cnc12
",2.18392,0.929933570173,3.4608672878620608
"Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)c2ncccc2c1
",3.37622,0.613192791607,2.266079054933229
"COCCOc1ccccc1NCC(=O)N1CCCC[C@@H]1C
",2.5247,0.7853540853740001,2.4784154390951265
"CC[NH+]1CCC[C@@H]1CNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
",0.5767,0.702423426045,4.1954912555857256
"CCN(C(=O)[C@@H](C)OC)[C@@H](C)c1cccc(OC)c1
",2.6396,0.790708166825,2.9017245269825107
"CCC(=O)N1CCC([NH2+]Cc2cccc(CN3CCO[C@H](C)C3)c2)CC1
",1.3717,0.842592445513,3.5868384065368657
"C[C@@H]1CC(C(=O)NCc2[nH+]ccn2CCc2ccccc2)C[C@@H](C)O1
",2.3647,0.876768947004,3.9668652811730976
"Cc1ccc(C(=O)N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1
",4.69002,0.415253552904,2.1765124825204443
"C[C@H](CNC(=O)c1cn(Cc2cccnc2)nn1)N1CCOCC1
",0.1719,0.833476627327,2.835806863920366
"COC(=O)c1ccccc1NCC(=O)Nc1ccccc1C(F)(F)F
",3.5426,0.788894148464,1.9101308348388508
"COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
",0.8464,0.394819649835,4.296201914963338
"COc1ccc(-c2cc(-c3ccc(C)o3)[nH]c(=O)c2C#N)cc1
",3.4906,0.7851243141609999,2.3153132640980942
"CCN(CC(=O)N1CCCCCC1)c1ccccc1
",2.9155,0.82364424383,1.84356614632172
"CC[NH+]1CCN(CCNC(=O)/C=C/c2ccc3c(c2)CCO3)CC1
",-0.0287,0.7415466405239999,3.445820935858149
"COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
",4.6539,0.795085104273,1.8432921210840585
"CCO[C@@H](C)c1nc(CNc2ccc(C(C)C)cc2)cs1
",4.9761,0.7503863625660001,2.7489988425901206
"COc1cc(OC)c(OC)cc1/C=N/NC(=O)[C@H]1C=C(c2ccccc2)N=N1
",3.0380000000000003,0.583444896383,3.2132592694281765
"C[C@@H]1CCCCN1C(=O)c1cccc(NC(=O)c2ccccc2)c1
",3.9535,0.8980398216779999,2.1282643030030237
"Cc1cc(C)cc(C2=CCN(S(=O)(=O)c3cccnc3)CC2)c1
",3.17644,0.856869530265,2.355584270015255
"C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O
",3.2664,0.6782726929170001,4.060644256204713
"Nc1cc(F)cc(Br)c1O[C@H]1CCOC2(CCOCC2)C1
",3.2774,0.809056885401,3.883765146886272
"NC(=O)C1CCN(C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)CC1
",-0.2312,0.7998673558670001,3.219072904649015
"CC(C)N(C)C(=O)Cn1c(=O)n(C)c2ccccc21
",1.2068,0.843538489195,2.143129486510944
"CC(C)(C)N1C[C@@H]([NH2+][C@H]2CCCc3[nH]c(=O)ccc32)CC1=O
",0.7151,0.8594870500759999,4.500181790581699
"CCOc1ccc(N[C@@H](C)C(=O)N(C)C)cn1
",1.3689,0.849045615853,2.647710455435501
"Cc1ncc(CNC(=O)C(=O)Nc2ccc3c(ccn3CC(C)C)c2)s1
",3.31712,0.664597388137,2.47533570653426
"O=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc21
",3.8951,0.688540164265,2.409853698508817
"COc1ccc(NC(=O)c2cccc(SCC#N)c2)cc1
",3.5631800000000005,0.836556357888,1.9117613127398627
"O=C(OCCN1CCCC1=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1
",1.6333,0.7313896917939999,2.5816464065368656
"COc1cc(/C=N/Nc2cnn(-c3ccccc3)c(=O)c2Cl)ccc1O
",3.0461,0.525944599563,2.289803294037465
"CN(C)C(=O)c1cccc(NCc2ncc(-c3ccc(Cl)cc3)o2)c1
",4.3089,0.709904284367,2.1148323846056787
"COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N(C)C)cc1
",1.6285,0.7339425156899999,2.49969218539659
"CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc([N+](=O)[O-])cc1
",0.7156,0.585385276305,3.8321210403317987
"C[C@H]1C[C@@H]([NH2+]Cc2ccc([S@](C)=O)cc2)C[C@H](c2ccccc2)C1
",3.4598,0.8678836186869999,4.289152475545576
"CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)[C@@H]2c1cccc(F)c1
",3.65868,0.708870081914,3.1019972600668977
"CCCC(=O)O[C@H](C)C(=O)Nc1sccc1C#N
",2.29008,0.830630815554,2.6995602551530307
"CC1=C[C@@H]2C=c3ccccc3=C2C=C1
",1.7637,0.574698482053,3.782851574059902
"C[C@@H]1OCC[C@@H]1C(=O)NC1CC[NH+](CCN(C)C)CC1
",-0.8635,0.723199069241,4.7844062140142665
"CCCc1cc(NC(=O)C(=O)N2CCN(C(=O)C(C)(C)C)CC2)n(C)n1
",1.028,0.8239380104340001,2.5944804784746487
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2c(C)cc(C)cc2C)NC(=O)N1
",3.87846,0.761456375018,2.642269098844558
"O=C(c1cn(Cc2cccnc2)nn1)N(C1CCCC1)C1CC1
",2.2686,0.851236514095,2.4649197959359466
"CCNc1ncc(C(=O)NCCc2c(C)n3c4c(cccc24)CCC3)cn1
",3.09022,0.6971885501649999,2.6207372044415718
"CCOC(=O)c1ccc2ncc(C)n2c1
",1.81942,0.7054783238689999,2.2076287231995213
"CN(C)C(=O)c1ccc(F)c(NC(=O)NC[C@@H]2CCO[C@@H]2C(C)(C)C)c1
",3.1002,0.8504577456479999,3.2850413366579185
"C[C@H](NS(=O)(=O)c1ccccc1)c1cccnc1
",2.1211,0.921306486541,2.21037641546331
"CCSc1cncc(NC[C@@H](O)c2ccc(Cl)s2)n1
",3.449,0.7826733170450001,3.3101725272643883
"COc1ccccc1OCCC(=O)N(C)c1c(C)noc1C
",2.7319400000000003,0.8166100115189999,2.2578993975398465
"COCC[C@@H](C)[NH2+]C[C@](C)(O)c1ccc(F)cc1F
",1.1607,0.793436056541,4.07137158580604
"OC1(Cc2ccccc2)CCCCC1
",2.9243,0.7532277649920001,1.8575935312831329
"C[NH2+][C@@H](Cc1c(F)cccc1F)c1ccc(F)cc1Cl
",3.2343,0.8785539596809999,3.4058778872898183
"c1ccc(-c2[nH]cc(CN3CC[NH+](CC4CCCC4)CC3)[nH+]2)cc1
",1.3865,0.865066532618,4.262334727066942
"COc1ccc(C(=O)O/N=C2/C(=O)N(C)c3ccccc32)cc1OC
",2.2413,0.631544930489,2.18979387353928
"Cc1cnc(C(=O)N(C)Cc2ncccc2C)cn1
",1.7606400000000002,0.845484838441,2.3189740523779285
"COc1c(Cl)cccc1NC(=O)C(=O)N[C@H]1C[C@@](C)(OC)C1(C)C
",2.6069,0.812424493419,3.5630937239864737
"COC(=O)CCCNS(=O)(=O)c1cc(F)ccc1C
",1.36562,0.6406839742930001,1.941271567958907
"CCC(=O)N1CC[C@H](NC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)C1
",2.3826,0.849976946895,2.4721954835665905
"CCC(C=O)(CC)CN1CC[NH+]2CCCC[C@@H]2C1
",0.7447,0.7436546035439999,5.283526303567555
"CN(C)c1cc(CNC(=O)[C@H]2CCS(=O)(=O)C2)cc[nH+]1
",-0.3824,0.851569070035,3.9769536914856207
"CC(=O)Nc1ccc(C)c(N[C@H](C)c2ccc(C#N)cc2)c1
",3.9982,0.8636162479620001,2.3702128089384
"O=C1C(Br)=C[C@H]2[C@H]1[C@H]1C=C[C@]2(Br)C12OCCO2
",2.1567,0.491295566814,6.381315242221628
"CC(C)c1nn(C)c(Cl)c1C[NH+]1CC[C@@H](COCc2ccccc2)C1
",2.8185,0.815372929026,4.179543721043086
"O=C(NC[C@H]1CCCO1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
",3.1887,0.751511990694,2.460718506441589
"CCC(CC)[NH2+][C@H](CC)C[NH3+]
",-0.2411,0.5567109605730001,5.695129401911548
"C[C@@H](Cc1c(Cl)cccc1Cl)[NH2+][C@H]1CCO[C@@H]1C
",2.6652,0.90226282657,4.3449655678306325
"COC(=O)c1ccc(C(=O)NNC(=O)COc2ccc(C)cc2C)cc1
",1.93004,0.634313625548,1.8206717971559687
"CCc1ccc(-n2c(O)nc(O)c([C@@H]3[NH2+]CCc4c3[nH]c3ccccc43)c2=O)cc1
",1.8963,0.421552660102,3.797567622441092
"CC[NH2+][C@](C)(CCN1C[C@@H]2CCC[NH+]2C[C@@H]1C)C(N)=O
",-2.0448,0.558403551088,6.087895521674876
"COc1ccc(OC)c(CCNC(=O)C(C)(C)N2CC[NH+](C)CC2)c1
",-0.0286,0.746566705563,3.322785684337177
"CCC[NH2+][C@H](c1ccc(Cl)s1)[C@H]1CN(CCC)CCO1
",2.5268,0.835732246443,4.285759799902063
"C=CCn1nnnc1NCc1ccc(-c2ccccc2)o1
",2.7312,0.699979181311,2.399646101821748
"COc1cc(C(=O)NC(C)(C)C)ccc1OCc1ccccc1Cl
",4.4559,0.830892204463,1.831690146647361
"COc1ccc(/C=N/CCc2ccccc2)cc1
",3.3568,0.7193263213600001,1.7949692721457602
"CCOc1ccc2oc(C(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)c(C)c2c1
",4.15326,0.588244778499,2.240306057805068
"CCSc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
",3.9475,0.639616709804,2.0617207383963123
"C[C@H]1CCC[C@H]1NC(=O)NCC(C)(C)c1ccncc1
",2.847,0.881090293725,3.0607454997285526
"Cc1ccc(O[C@H](C)CNC(=O)c2cccc(C)n2)cc1
",2.89574,0.910663133771,2.3757675518469656
"O=[N+]([O-])c1ccc(F)cc1COc1ccc(CCl)nc1
",3.4467,0.47123740097,2.3001592019848442
"Cc1ccc(NC(=O)c2c[nH]c(C(N)=O)c2)cc1[N+](=O)[O-]
",1.58252,0.586926506927,2.24335374188966
"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=COCCO1
",0.988,0.7893415448540001,2.872733357186757
"CCN[C@H](CC[NH+]1C[C@@H](C)[C@@H](C)C1)c1cccc(Cl)c1
",2.5514,0.8228715065729999,4.603823438757793
"O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccncc1
",3.1289,0.540136774587,2.0973197612405134
"Cc1ccc2ncc(C(=O)NCCCn3c(C)nc4ccccc43)n2c1
",3.12094,0.5568878801120001,2.34622025869443
"CO[C@@H](C)C(=O)Nc1ccc(Cl)cc1-n1cccc1
",3.1041,0.921944800277,2.6083401131376345
"O=C(c1ccc(-n2cnnc2)cc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2
",1.7983,0.699382367326,4.11071274308931
"c1ccc2c(c1)CC1(CC[NH2+]CC1)C2
",1.1288,0.63641992472,4.171357282985122
"CC(=O)NCC(=O)NC(C)(C)C
",0.0372,0.634732863924,1.9718892537155293
"CC(C)[C@H](C#N)C(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",3.647380000000001,0.838813690781,5.483086815226196
"CC(C)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)CCC(C)(C)C
",2.8749,0.8420999859999999,3.3524618612328214
"COc1ccccc1Cc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
",2.3722,0.629039206726,2.1786500929762767
"O=[N+]([O-])c1ccc(Nn2cccc2)cn1
",1.6665,0.614207754926,2.9024876805212703
"CC[C@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(F)c1
",4.70212,0.419981441826,3.0189783706258755
"Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)nc1
",3.83952,0.904118847012,2.050039111148349
"Cc1cc([C@@H]([NH3+])CO)c(O)cc1Cl
",0.62932,0.670783460618,3.750905716855786
"O=C(NC[C@H](O)C1CCOCC1)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",2.3435,0.6846894040539999,3.5753539006707857
"CC[C@H](NC(=O)N[C@@H]1CCc2c(O)cccc21)c1nc2ccccc2[nH]1
",3.7063,0.561987336651,3.1457543036908864
"O=C1C[C@@H]([NH2+]C[C@H]2CN3CCC[C@H]3CO2)C(=O)N1
",-2.1719,0.596473448995,4.7159304435702785
"CCO[C@H]1CCC[NH+]([C@@H]2CCC[C@](NC)(C(N)=O)C2)C1
",-0.5437,0.660492838977,5.229073713483069
"C[C@H]([NH2+]CCC1CCCC1)[C@@H](C)O
",0.8994,0.6673954217360001,4.30289610269759
"CCc1ccc(C(=O)NNC(=O)c2cccnc2OCC(F)F)cc1
",2.3627,0.7854887011409999,2.2115442032096086
"C[C@H](NC(=O)c1ccccc1-c1ccccc1)c1cccc(F)c1
",4.9837,0.691160695185,2.0810669785883054
"CCCC[C@@H](C)[NH2+]C[C@@H](O)c1ccc(Cl)c(F)c1
",2.6546,0.7851511783059999,3.9400589843321687
"CC[NH+]1CCc2c(sc3c2C(O)=N[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1
",2.3868,0.556863582296,4.864704642199112
"O=C(C[NH+]1CCSCC1)Nc1nc(-c2ccccc2Cl)cs1
",2.0337,0.887033957052,3.4834957129559867
"Cc1ccc(CN2CCOC[C@H]2C#N)c(C)c1
",2.02782,0.783393807337,2.9438263835291463
"Cc1nn(C)c(=O)c(-c2nnn(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)n2)c1C
",2.15754,0.478315824371,2.981448752453081
"Cc1ccc([C@@]2(C)NC(=O)N(Cc3cccc(F)c3)C2=O)cc1
",3.10132,0.874275994444,2.4028214496624223
"NC(=O)Cn1cc(C(=O)N[C@H]2CCC[C@@H]2Cc2ccccc2)nn1
",0.9046,0.8350367750859999,3.0432060463108903
"C[C@@H]([NH2+][C@H](CO)c1ccccc1)c1cc(F)ccc1O
",1.8893,0.7856885136380001,3.7058427524758057
"COC[C@H]([NH2+]C[C@H]1C[NH+]2CCN1CC2)c1cccc(C(F)(F)F)c1
",-0.461,0.75987991484,5.79399980801008
"COc1ccccc1[C@@H](NC(=O)CCc1c(C)noc1Cl)C(C)(C)C
",4.48122,0.784543582855,2.9622332663720186
"Cc1nc(C[NH+](C)Cc2ccc(F)cc2)no1
",0.73202,0.865361723291,3.8421994604522216
"Cc1ccc(C[NH+](CC(=O)N2CCOCC2)Cc2ccco2)s1
",1.09342,0.8710926401469999,3.869308515534983
"N#CC1=C(N)N(N2CCOCC2)C2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1
",2.68738,0.840085639278,3.3401904713188184
"CCC(CC)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
",2.7092,0.58736431788,2.2153419364353724
"CC(C)Oc1ccc(NC(=O)N[C@H](C)[C@H]2CCCO2)cc1Cl
",3.8162,0.837869311213,2.904886960821296
"CC[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
",2.56474,0.7208241114949999,2.79423807791067
"CC(C)OC(=O)N1CCC(NC(=O)c2nc(C3CC3)n3ccccc23)CC1
",2.9509,0.889384168134,2.511175354550572
"CCCCNC(=O)[C@@H]1CC[C@@H](C)[NH+](CN2C(=O)[C@H]3CC[C@@H]2C3)C1
",0.5545,0.715678168035,5.422501229744093
"CC(C)c1cc(Sc2ncc[nH]2)nc(C(C)C)n1
",3.5977,0.83390699555,2.983631118299608
"C[C@@H](Oc1cccc(C#N)c1)C(=O)N[C@H](CO)c1ccccc1F
",2.31448,0.85362362817,2.9038555745892296
"C[C@@H](CCO)C[NH2+][C@@H](C)c1nc2ccc(Cl)cc2n1C
",1.8696,0.860388365768,4.042967602625655
"O=C1NC(=O)c2cc(NC(=O)[C@@H]3CCCO3)cc3cccc1c23
",1.8409,0.834538236242,2.808659627109977
"CNS(=O)(=O)c1cc(NC2CCCCC2)cc(C(=O)Nc2cccc(SC)c2)c1
",4.3135,0.542950947778,2.2863636082004
"CC(C)[C@@H](NC(=O)C[C@H](C)n1cccc1)C(=O)N1CCOCC1
",1.4388,0.8709268791879999,3.197453096816443
"C[C@@H](c1ccccc1Cl)N(C)C(=O)NC[C@H]1CCCO1
",3.2214,0.912393092901,2.8917606096186628
"COc1c(C)cnc(CNC(=O)Cc2ccc(C)c(O)c2)c1C
",2.57996,0.887460524331,2.2744276850617453
"CCCCNC(=O)C[NH+]1CC[C@@H](C)C[C@@H]1C
",0.606,0.675279419331,4.64527349830593
"CCn1cc(Br)cc1C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",0.6949,0.8422680816789999,4.092317130532806
"CCc1ccccc1OC[C@@H](CC)CS
",3.5838,0.708658875555,2.6680812446683313
"C#CCN1CCN(C(=O)NCc2ccccc2COCCC)CC1
",2.0736,0.617886225003,2.324226115026809
"O=C(/C=C/c1ccco1)Nc1ncc(Cc2ccccc2)s1
",3.9788,0.6999988537340001,2.2234880909145684
"C[C@H]1CCCC[C@H]1OCCNC(=O)NC[C@@H]1C[NH+](C)CCN1C
",-0.2904,0.608242857066,4.551619423947967
"C[NH+](CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1c(Cl)cccc1Cl
",1.5661,0.519472604132,3.4887266684209615
"CC[C@H](Cc1ccccc1)NC(=O)NCCc1nc(C)no1
",2.24102,0.823715291803,2.6269385160182037
"CSCc1ccnc(NC[C@H](O)c2ccc3ccccc3c2)c1
",4.2433,0.682920038842,2.6763404328713776
"COc1cc(C#N)ccc1OCc1nnc(-c2cccs2)o1
",3.25738,0.707144554453,2.2440810494944494
"COc1cccc(CNC(=O)Cn2c(=O)ccn(Cc3ccccc3C)c2=O)c1
",1.69172,0.667642701184,2.160767172928356
"Brc1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@@H]21
",4.6706,0.7359139660490001,3.5020799554830893
"CC(C)(NC(=O)CCN1C(=O)CCc2ccccc21)c1nccs1
",2.8639,0.9010643188299998,2.5697296365692037
"COCCN(CC(C)C)S(=O)(=O)c1ccc(C)cc1Br
",3.05062,0.738639931362,2.2315230522854868
"COc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2C)cc1Br
",5.03494,0.5734935294269999,3.1941883176268124
"C[C@@H]1CC[C@H](CO)C[NH+]1Cc1c[nH]nc1C(C)(C)C
",0.8829,0.772336871632,5.210833783588086
"CCCCN(C(=O)N[C@@H](c1ccc(C)cc1)C1CC1)[C@@H]1CCS(=O)(=O)C1
",3.44492,0.7735638605159999,3.1620704575370397
"CS(=O)(=O)N1CCCN(CCOc2ccccc2)CC1
",1.0327,0.825875303938,1.809642111180912
"CCOC(OCC)[C@H]([NH3+])CC(C)C
",1.0421,0.6180807993899999,3.9306410109734338
"CCOCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1
",1.6895,0.826677720599,2.455229965431924
"CCOC(=O)Cn1nc(C)c2c(CCl)cc(=O)[nH]c21
",1.33492,0.685838164682,2.8672918429328007
"Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(-c2nnn[n-]2)c1
",1.7791,0.79375836507,3.304184583553738
"COCCn1ccc2ccc(NC(=O)Cc3ccc(F)cc3F)cc21
",3.7471,0.71862469831,2.163697606707519
"Cc1nc(NC(=O)c2ccc(F)cc2)sc1-c1nccn1C
",3.24342,0.7938311881929999,2.187004746764922
"CC[NH2+][C@@H](c1cc(Br)ccc1OC)[C@H]1CCO[C@@H]1C
",2.5071,0.899714087762,4.396343329194874
"Cc1ccccc1OCC(=O)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
",3.66092,0.47933144736,2.1926570566108694
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC1
",1.9953,0.773829412024,2.570472449962711
"CC(=O)N(C)C1CCC2(CC1)CN(C(=O)[C@@H]1C[C@H]1C)Cc1ccccc1O2
",3.2233,0.790673635194,3.9241458469846062
"CC[C@@H](C)C(=O)N1CCC(OC[C@H]2CCCO2)CC1
",2.2191,0.769986382937,3.057770680828666
"C=C[C@@H]1CC=C[C@@H]1C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1
",3.41762,0.486106674284,3.7012995711617753
"C[NH2+][C@@H](CCCc1ccccc1)[C@H]1C[NH+](C)CCN1C
",-0.6002,0.742727109089,4.9547867145580895
"Cc1cc(Cl)ccc1NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
",3.82422,0.850101286461,2.6737841972058902
"O=C(C[C@@H]1CCCC[C@H]1O)c1ccccc1
",2.8105,0.7868677392640001,2.5958468012812417
"CC(C)[C@H](NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCCO2
",4.5058,0.808658002164,2.5731951383455964
"CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N(C)C)c1
",1.4275,0.804602533619,2.0011132707818184
"CC[C@H](CNC(=O)c1cccc(C#N)c1)Oc1cccc(F)c1
",3.2847800000000005,0.8749427283660001,2.5474759799878695
"Cc1cccc(C)c1C(=O)NCc1ccnc(OCC(F)(F)F)c1
",3.56954,0.884640700778,2.2425265102837244
"CC(=O)N(CCc1ccccc1)CC(=O)N[C@H]1[C@@H]2Cc3ccccc3[C@H]12
",2.5321,0.870643370999,3.272334092840838
"CCO[C@H]1C[C@H]1C(=O)Nc1ccc(NC(C)=O)c(OC)c1
",2.0171,0.844822343336,2.8685051455347264
"CC(C)(CNC(=O)N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccncc1
",2.603,0.8472514643699999,2.9234879396399713
"S=C(NCC[NH+]1CCCC1)NCc1ccccc1
",0.3294,0.684774534631,3.474074061695833
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1
",5.5377,0.314798231615,2.447579721701944
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2
",4.7443,0.340172984854,2.12132154388477
"CCCN[C@H](C)c1cc[nH+]c(N(C)C[C@@H]2CC[NH+](C)C2)c1
",0.5321,0.783877880103,5.489198914813259
"C[C@H]([NH2+]Cc1ccc(C(N)=O)o1)c1cc(Br)ccc1F
",2.1047,0.8769972332179999,3.7514602649121946
"CC(C)C[NH+](C)Cc1cccc(C(N)=O)c1
",0.4562,0.760708892554,3.765072655391125
"Cn1cc(N2CC[C@H]([NH3+])C2)cn1
",-0.7593,0.624568999091,4.026113863096427
"CNC(=O)Cc1ccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1
",1.3382,0.650270239052,3.2162531468285698
"Cc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N2C1
",2.28392,0.735136989066,3.358388860433495
"C[C@H]1Sc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2NC1=O
",3.5731,0.645466775991,2.7393614834599433
"Cc1nc2n(n1)CCC[C@H]2NC(=O)N1CCC(OCc2ccccc2C)CC1
",3.1206400000000003,0.868966966897,3.119471299342706
"CC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccc4c(c3)COC4)cc2)cc1
",4.964,0.614760956935,2.023463954919073
"C=CCN(Cc1ccc(C)s1)[C@H]1CCS(=O)(=O)C1
",2.23162,0.78059703538,3.18432834306512
"CC(NCCCN(C)c1ccccc1)=C1C(=O)NC(=S)NC1=O
",0.9074,0.317200178393,2.5741823210507584
"CN(Cc1[nH+]ccn1C)C(=O)c1ccc2c(c1)Cc1ccccc1-2
",2.6826,0.569923597079,3.1614428374348336
"O=C(NC[C@H](O)COCC1CC1)c1cccc(Br)c1
",1.9664,0.808913105733,2.4986054251840795
"O=C1N=C([O-])/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)N1c1ccc(F)cc1
",4.4762,0.469091513427,2.684650668854093
"CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2)nnc1-c1ccco1
",4.1809,0.58841849367,2.6118034543539133
"NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCSCC2)c1
",1.1764,0.897906923485,2.1741879967789544
"O=C(c1ccc(F)cc1Cl)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F
",3.7054,0.867015736322,3.0081307650703897
"CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCCC#N)ncnc4c23)CO1
",3.93318,0.330501217724,3.157460239634742
"O=C(NC1(c2nc(-c3ccsc3)no2)CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1
",4.1268,0.625030072802,3.1745834440061174
"CS[C@H]1CC[C@H](NC(=O)CN(Cc2cccnc2)c2ccccc2)C1
",3.4885,0.8074184937379999,3.1352524255355845
"CC[C@@H](C)[NH+](CC(=O)Nc1nccs1)Cc1ccccc1
",1.9652,0.8258193349770001,3.950869973120932
"CCC[C@H]1C[NH2+][C@H](C(C)C)CN1Cc1nc(C)c(C)s1
",2.33224,0.90552178771,4.470287602625656
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)COC2)c1cccc(-n2cccn2)c1
",2.7184,0.682595286567,2.9114405301119355
"Cc1c(OCC(F)(F)F)cc(N)cc1S(N)(=O)=O
",1.16572,0.8244244598170001,2.5300977002394056
"CCc1cnc(CCNC(=O)[C@@H](C(C)C)N2C[C@H](C)O[C@H](C)C2)s1
",2.498,0.817309072722,3.670309575199365
"NNc1nc([C@H]2CSCCO2)nc2sccc12
",1.7814,0.6433358218949999,3.6977890373753
"Cc1noc(C)c1[C@H](C)C(=O)N[C@@H](C(=O)N1CCOCC1)C(C)C
",1.39454,0.8868977207780001,3.1751805767971235
"O=C1CN([C@@H]2CC[NH+]3CCC[C@@H]23)C(=O)N1
",-1.6422,0.540863319115,5.4223743232544415
"COc1ccccc1S(=O)(=O)Cc1cc(-c2ccccc2)on1
",3.3241,0.705069061557,2.068228584162645
"O=C(/C=C/c1cnc2ccccc2n1)Nc1ccc(SC(F)F)cc1
",4.5964,0.512021189582,2.3465493130997204
"C[C@@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(-n2cncn2)cc1
",3.9394,0.6150748452920001,2.5928866144370737
"C[C@H]1C[C@@H]2CCCC[C@@H]2[NH+]1CCCSCC#N
",1.86918,0.762595611402,5.29510322834663
"NC(=O)CC[C@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)c[nH]2)C1
",1.8996,0.706840855659,4.472682969387812
"COc1ccc(CC[C@@H](C)NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.078,0.6979434508,2.3926998680753275
"CN(C)c1ccc(CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
",1.665,0.8497190331460001,1.885888598814004
"CC[NH2+]C[C@@H]1CCCO[C@@H]1c1ccc(Cl)c(Cl)c1
",3.0444,0.895219045066,3.9589462130698183
"COC(=O)CCN1C[C@H](C)[C@@H](C(=O)OC)C1
",0.2904,0.66370765063,3.0506376545129448
"CN(C)C(=O)CNCc1c(O)ccc2ccccc12
",1.7232,0.8845184520110001,2.070085518270526
"CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(c2ccccc2)C1
",4.7344,0.752079062133,2.4003431147283827
"COc1ccc(C(=O)N(C)[C@@H](C)c2cccnc2)nn1
",1.7134,0.853859918763,2.7859806794976087
"Cc1cc([C@@H](Cl)c2occc2C)ccc1F
",4.36374,0.678813024068,2.939505392421537
"Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(Br)cc1
",3.2113,0.396296421848,2.293601939714934
"Cc1cccc(NC(=O)C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
",3.26612,0.8238483535529999,3.407220702970325
"CCOC(=O)c1[nH]ncc1CN1CCO[C@@H](c2cccc(O)c2)C1
",1.8655,0.8186107402860001,2.9529653063475045
"Cc1nc(-c2cccc(NCc3ccc([S@](C)=O)cc3)c2)oc1C
",4.30794,0.720782941664,2.778084517443314
"Cc1nn(C)cc1CCC(=O)N1CC[C@H](C)[C@@H](O)C1
",0.8904200000000001,0.896236718593,3.2152724559765935
"O=C(NCCc1ccccc1)c1cccc(Oc2cc(-c3ccccc3)ncn2)c1
",4.9084,0.462207889143,1.9764812928937656
"Cc1ccnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1
",2.04582,0.942596579829,1.8006618093774518
"CC(C)c1nc(CCNC(=O)c2ccc3c(c2)C(=O)NC3=O)cs1
",2.1226,0.817238215108,2.3903838946903626
"CC[C@@](C)(NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)C(=O)OC
",1.4687,0.802542809118,3.232231714739531
"CC(C)CCOc1ccc(NC(=O)Nc2cccc(-c3nnco3)c2)cc1
",4.8055,0.598967236854,2.163086316867608
"Cc1cc(-c2ocnc2C[NH2+]C(C)(C)C)c(C)o1
",2.4133400000000003,0.908565457674,3.8680719409055726
"COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
",4.3306,0.559517699046,1.7906662348420497
"COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCN(C(C)C)C4)cc1
",3.88489,0.670515561529,2.610735917282419
"CC(C)(CNC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)N1CCOCC1
",3.3866,0.778205874017,2.8906004613288085
"Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N[C@@H]1C=C[C@H](CO)C1
",2.83772,0.745013058681,4.146108895581781
"CCc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1
",3.7075,0.637622957926,2.1702712572514566
"Cn1nnnc1SCC(=O)OCc1nc(Cl)ccc1Cl
",1.7474,0.471371162213,2.5321861250617665
"O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
",3.6117,0.539336528211,2.426888538676579
"Cc1ccccc1CC(=O)N1CCCCC[C@H]1C[C@H](C)O
",3.07962,0.913883765423,2.8415729196659125
"COc1cccc(NC(=O)[C@@H](C)n2nc(-c3ccccc3)ccc2=O)c1
",3.1186,0.7580228204289999,2.352436926287384
"CCC[NH+](Cc1nnc(CC)o1)[C@@H](C)c1ccccc1Br
",2.9506,0.824656955061,4.254004992677648
"Cc1cccc(NC(=O)NC(=O)c2ccc3ccccc3c2)c1
",4.110119999999998,0.7200063098909999,1.6931027100367704
"Cc1nc([C@@H]2CCCN2C(=O)C[C@H]2CCc3ccccc32)no1
",3.16162,0.8611318803139999,3.2237494551689116
"CSc1cccc(C(=O)Nc2cc(C)no2)c1
",2.95722,0.840355113116,2.1854886972251717
"COC[C@]1(C)NC(=O)N(Cc2cc(-c3ccccc3)on2)C1=O
",1.7985,0.856498518643,2.8943498261417115
"COc1ccccc1[C@@H](C)N(C)C(=O)N[C@H](CN1CCCC1=O)c1ccccc1
",3.7613,0.7536437209,3.0202949139848467
"COc1ccccc1N1C[C@@H](C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)CC1=O
",4.5384,0.464351277591,3.2952871329190665
"COc1cc(C)c(C[NH2+][C@@H](C)c2csc(C(C)C)n2)cc1OC
",3.41672,0.8261376766590001,3.659699986750336
"Fc1cc(Br)cc(C[NH2+][C@@H]2CC=CCC2)c1
",2.7603,0.8178610288510001,4.1818425161673565
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(C(C)C)c3C)CC2)c1
",3.44938,0.74924518417,2.2801436197460774
"Cc1ccccc1N1C(=O)C2=CN=NC2=N[C@@H]1SCC(=O)c1ccc(Cl)cc1
",4.642919999999998,0.6436319858089999,3.5612944617358675
"O=C(Nc1ccc(Br)cc1F)[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",2.8113,0.835693389921,4.116103608424732
"C[C@@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCCCO2
",0.8432,0.774583072351,2.4856452399371705
"N#Cc1ccc(C(=O)OCc2nnnn2Cc2ccccc2)cc1
",1.95008,0.670962682148,2.055473243550459
"C[C@@H](Sc1nncs1)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
",2.8953,0.64621019445,2.738951637306096
"COc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1
",4.9161,0.608024484701,2.526869091341684
"CCCNC(=O)c1cnc2sc(C)c(C)n2c1=O
",1.51264,0.923405054245,2.48354698015204
"C[C@H](Cc1ccco1)[NH2+][C@@H]1CCc2cc(N)ccc21
",2.0437,0.8274066205600001,4.071295715793702
"O=C(NCc1ccc(Oc2cccc(F)c2)nc1)c1cccc2cc[nH]c12
",4.4243,0.529040250055,2.2521949004943025
"COc1ccc(OC)c(-n2cnnc2C)c1
",1.59292,0.793185875459,2.2716161676560236
"CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc(Cl)cc3)cc(C(C)C)nc21
",3.7699,0.643972254609,2.353548660566989
"CN(C(=O)CSc1ccncc1)c1ccc2ccccc2c1
",3.9899,0.65934673079,2.110182251417527
"CC(=O)N[C@@H]1[C@H](Oc2ccc(C)c(C)c2)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@@H](C)C(=O)[O-]
",0.58694,0.701987410364,4.365171868896861
"COc1cc(C(=O)OCc2ccccn2)cc(OC)c1C
",2.76422,0.786944242889,1.9460235422053105
"CC(C)C(=O)N[C@H]1CCC[NH+](Cc2cccc(OC(F)(F)F)c2)C1
",1.9047,0.861292089989,4.124084611224236
"C[C@@H](CNCc1ccc(F)cc1)c1nc(-c2ccccc2)no1
",3.769,0.730427120306,2.464787734823158
"Cc1nc(NCc2ccccc2Cl)c2cc(C)sc2n1
",4.57364,0.7357774271459999,2.2292072933671463
"CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3
",4.1829,0.456901090083,2.489411395375553
"COc1cccc2cc([C@H](C)NC(=O)NCC(C)(C)CCO)oc12
",3.2102,0.714811307595,2.9855086021821045
"C(#CC1=CCCCC1)C[NH+]1CCCC[C@H]1c1cccnc1
",2.6953,0.821443631818,4.639453269824231
"C/C=C(/C)C(=O)NCc1cccc(C[NH+]2CCC[C@H](C(N)=O)C2)c1
",0.5492,0.679308416906,4.23517566643768
"COC(=O)c1sc2ccccc2c1S(=O)(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.0318,0.766897462059,3.996625147393834
"CC[C@@H](NC(=O)c1ccc2[nH]c(C)c(C)c2c1)C(=O)OC
",2.46614,0.848407834374,2.5706551933758206
"COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1cccc(Cl)c1)C2
",4.3544,0.421509908869,2.6266283362730984
"NC(=O)C[NH+]1CCC[C@H](C(=O)NCCS(=O)(=O)c2ccc(F)cc2)C1
",-1.5042,0.535699671299,4.028734177494169
"CCc1ccc(CCC[C@H](Cl)C2CC2)nc1
",3.9841,0.658472178892,2.894968469344615
"O=C1[C@@H](Sc2nnc(Cc3cccs3)o2)CCN1c1ccccc1
",3.6195,0.680011271146,3.0278901544326704
"CC1([C@@H]([NH3+])c2ccc3oc4ccccc4c3c2)CCCC1
",4.4493,0.708007331187,3.296743917076623
"[NH3+][C@H]1CCCC[C@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1
",2.4795,0.742646985732,5.308976819315571
"COc1ccc(/C=C/C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
",2.823,0.664351012961,1.8025603646898125
"C[C@H]1CCCN(C(=O)NC2[C@@H]3C[NH2+]C[C@H]23)C1
",-0.3805,0.649612309698,4.720016641887168
"Cc1cnc2nc(CCCCCl)[nH]c2c1
",2.82782,0.635488987462,2.5382533334729693
"CC[C@@H]1CCCCN1C(=O)NC[C@H]1CCCc2ccccc21
",4.0806,0.862740001236,2.9423720175678287
"NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1
",1.175,0.8262252757790001,2.3833557420718865
"Cc1nn(C)c(C)c1CNc1ccccc1CN(C)C(=O)OC(C)(C)C
",4.0159400000000005,0.845741704754,2.3534822367164083
"O=C(/C=C/c1ccco1)C1=C([O-])C(=O)N(CC[NH+]2CCCCC2)[C@@H]1c1ccccn1
",0.5236,0.6896262363869999,4.414937846363118
"COc1cccc2c1ccn2CC(=O)Nc1cccc2c1ccn2C
",3.7803,0.599276667176,2.183678159253565
"O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1ccc(N2CCCCC2)c2ccncc12
",3.9534,0.649816802237,2.940301956263092
"Cc1cc(N)c(C)c(S(=O)(=O)N2CCC[C@@H]2C)c1
",2.05864,0.8387895453149999,2.7217511892189648
"O=C1CCC[C@H]1[C@@H]1CCCCN1C(=O)c1ccncc1
",2.4455,0.830295558416,2.9490478775231725
"Cc1ccc(NC(=O)NCC(C)(C)c2ccncc2)c(OC[C@@H]2CCCO2)c1
",4.04712,0.7291065645,2.859291000197405
"O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(F)cc1F
",3.9925,0.5651059147899999,1.9514773788420692
"Cc1cccc(NC(=O)[C@H](C)Sc2nc(N)c(C#N)cc2C#N)c1C
",3.1433,0.80645096292,2.8742633568697564
"CCc1cc(C)c(C(=O)N(C)CCCS(C)(=O)=O)o1
",1.65712,0.8043240392800001,2.680368020447593
"CCC[C@@H]([NH3+])[C@@H]1CCO[C@]2(CCOC2)C1
",0.9827,0.771931334759,5.114470954102243
"C[C@H]([NH2+]CCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](C)n1cccn1
",-1.1567,0.641745036119,4.234261267795172
"CC(C)(C)COC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",2.0194,0.7999301602519999,2.7611785215902547
"COc1ccc2c(c1)OC[C@]1(CO)C[NH+](Cc3ccc(F)c(OC)c3)C[C@H]21
",1.3963,0.8395492522910001,4.4052997360443715
"C#CCNC(=O)C[NH+]1CCCN(c2ncc([N+](=O)[O-])cc2C)CC1
",-0.8573799999999999,0.435664429338,4.266897528181478
"O=C(CSc1ccc(F)cc1F)N1CCN(c2ccccc2F)CC1
",3.5448,0.755259803404,2.0261877475525893
"Cc1cccc(Cl)c1NC(=O)CCCNC(=O)c1ccco1
",3.39012,0.7856107972390001,1.9488263348542516
"Cc1ccc(C(N)=O)c(O[C@H](C)c2cccc([N+](=O)[O-])c2)c1
",3.14212,0.668191791922,2.5364495050291933
"NC(=O)[C@H]1CC(C(=O)Nc2ccc(Cl)c(F)c2)=NN1c1ccc(F)cc1
",2.6769,0.853497704647,2.728878714229173
"Cc1cc(C)nc([C@@H](C#N)C(=O)[C@H](C)Cc2cccs2)n1
",3.21002,0.837033501726,3.5341804770997127
"CC[C@@H](NC(=O)[C@H](C)Oc1ccccc1)c1nc(-c2ccccc2)c[nH]1
",4.1115,0.648911449523,3.0559278421524234
"Cc1c(CN(CC(F)(F)F)C(C)C)cccc1[N+](=O)[O-]
",3.67592,0.59699789062,2.4196918308943958
"CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc[nH]2)c1
",2.6787,0.855375221163,2.834247274128968
"O=C(c1ccccc1NS(=O)(=O)/C=C/c1ccccc1)N1CCCCC1
",3.7253,0.847306029727,2.0658873356175067
"CC1=N[C@H](C(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)C(C)=C1C
",2.417,0.780190652245,3.4881302014549007
"Cc1cccc(/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)c1
",2.29432,0.8495914383040001,1.933901667401134
"Cc1nc(C)c(CCC(=O)Nc2nc(-c3ccccc3)ns2)c(=O)[nH]1
",2.47654,0.731538190176,2.5295051906728503
"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1ccc(Cl)s1
",4.2116,0.853252598817,2.496918735798424
"CC[C@@H]([NH2+]C[C@@H]1CN(C2CC2)CCO1)c1cccs1
",1.6258,0.865838368919,4.233904946562932
"COc1cc(C#N)ccc1OCc1csc(CC(=O)Nc2ccccc2C)n1
",4.092,0.629053445313,2.1684336985088173
"COCCc1ccc(Oc2ccc(NC(=O)[C@H]3CCO[C@@H]3C)cc2)cc1
",4.0313,0.785245224817,2.8887567652293478
"CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cc1
",3.3133,0.521781361369,2.199009048333909
"Cc1cccn2c(=O)cc(Cn3nnc(-c4ccsc4)n3)[nH+]c12
",1.1853200000000002,0.573540331581,3.595679382617922
"CCC[NH+](C1CC1)[C@H](C[NH3+])c1ccc(Br)cc1
",1.1894,0.80059177423,4.896271788866471
"CC[C@H](COC)[NH2+][C@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",-0.1307,0.690349083503,5.966859272302673
"Nc1nc2cccnc2n1[C@H]1CC[NH+]2CCCC[C@H]12
",0.3957,0.794860183556,4.867702887561037
"COc1cccc(N2CC[C@@H](CNC(=O)N3CCCC[C@@H]3C)C2)c1
",3.1055,0.910199220912,2.8479752770801205
"O=C(N(Cc1ccco1)Cc1ccco1)[C@@]12CNC[C@@H]1C[NH2+]C2
",0.1842,0.8461961745029999,4.361366261409203
"CCOCCS(=O)(=O)N1CCNC[C@H]1C#N
",-0.8499200000000001,0.670175256731,3.462619378435523
"Cc1c(CNC2CC[NH+](Cc3ccc(F)cc3)CC2)cc(C#N)n1C
",1.6814,0.876212365885,3.655579730217812
"O=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1ccc(Cl)cc1
",2.8514,0.590809929479,2.0534847248969097
"COc1cccc2cc(C(=O)Nc3ccc4c(c3)C(=O)NCC4)c(=O)oc12
",2.3398,0.696207582428,2.326468419380479
"CC[C@H]1CN(C(=O)Nc2ccc3c(c2)OCCO3)c2cc(C)ccc2O1
",3.97572,0.855491281299,2.810659944998404
"CC(C)[C@@H](O)CCNC(=O)c1ccc([S@@](=O)C(C)C)cc1
",2.3394,0.812960928885,3.158523324769286
"CCc1ccccc1-n1cc([O-])c(C(=O)N2CC[S@](=O)C(C)(C)C2)n1
",1.4914,0.8388465332899999,3.879789758601018
"COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1Cn1cc(Cl)cn1
",3.53142,0.480144862626,2.553655622234998
"C[C@@H]1CCCN(C(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)C1
",4.3387,0.734554604544,2.3293241376524847
"CCN1C(N)=[NH+]C[C@@]12CCO[C@@H](C)C2
",-1.3451,0.579059310177,5.426357464921561
"CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc3nc(C)sc3c2)n(C)c1
",3.22602,0.670531339981,2.417274402586461
"CC(C)C(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
",1.6637,0.495306230585,2.427034278468339
"Nc1[nH]ncc1CNC(=O)N1CCCC1
",0.2973,0.669456770607,2.4324429578021287
"CC(C)n1cc(NC(=O)N[C@H](C)C(=O)NCc2ccco2)cn1
",1.8834,0.7611428972740001,2.8104651996624237
"Fc1cc2[nH]c([C@@H](Cl)c3ccccc3)nc2cc1Br
",4.7927,0.638605867204,2.8813853477772096
"Cc1cc(C)cc(CCNC(=O)c2ccn(C(C)C)n2)c1
",3.05334,0.90690753076,2.1694096681775275
"CCNc1cccc(COc2ccc(C(F)(F)F)cc2)n1
",4.1112,0.867202263605,2.0261763453343846
"CC(C)[C@@H]1CO[C@H](c2ccccc2)[NH+]1Cc1ccccc1
",2.8251,0.904022889133,4.102840430618933
"Cc1cc(NC(=O)CN2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)no1
",3.16762,0.6462101045709999,2.4444157657988987
"CC(C)(C)Oc1cc(CNC(=O)Nc2cc(C(C)(C)C)on2)ccn1
",3.8661,0.84898144031,2.62430689228524
"Cc1cccc([C@@H]2[C@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2C[C@@H]2C=CN=N2)c1
",2.85442,0.8689185017219999,5.815881121291594
"CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1c(F)cccc1Cl
",4.1699,0.490638634871,3.2999555766531525
"CCn1c(C)c(C(=O)NN)c2cc(O)ccc21
",1.27872,0.419796887174,2.338538488195072
"O=C([O-])c1cncc(C(=O)c2ccsc2)c1
",0.7376,0.7440459531550001,2.862354629194485
"COc1cccc2[nH]c3c(=O)n([NH3+])c(=O)[nH]c3c12
",-0.8153,0.547075376952,3.1625068106072987
"O=C(NCc1ccccc1Cl)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",4.2073,0.700749075766,1.8631868405722452
"COc1cc2c(cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)CC(=O)N2
",4.1967,0.866125538244,2.7127295579321213
"C[C@@]1(NC(=O)Cc2csc(-c3cccc(Cl)c3)n2)CCS(=O)(=O)C1
",2.6994,0.874871670067,3.0014210643468062
"COc1cc2c(Cc3ccccc3)cncc2cc1O
",3.5398,0.76872174889,2.055459296717697
"CCCCS(=O)(=O)N[C@H](C)Cc1ccco1
",1.9301,0.802831933877,2.740429168645313
"Cc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)NCc1ccc(F)cc1
",4.39112,0.47042756267,2.281914041076368
"CC(C)CC1(C[NH2+]CCC(C)(C)O)CCCC1
",2.3173,0.661489980749,3.82870671561982
"CCOc1ccccc1C(=O)NC[C@H]1COc2ccccc2O1
",2.6551,0.918433758289,2.369429066625683
"Cn1cc(NC(=O)Cn2cc(-c3ccccc3)cn2)nn1
",1.3173,0.791260727385,2.364116255993329
"COc1ccc(C[C@H]([NH3+])Cc2cc(F)ccc2F)cn1
",1.7641,0.913122457032,3.2185716135635416
"CS[C@H]1CCC[C@H](NC(=O)c2cccc(-c3ccoc3)c2)C1
",4.3506,0.87348209171,3.148128027183213
"CC(=O)Nc1ccc(N2C(=O)S/C(=C3\C(=O)N(C)c4ccccc43)C2=O)cc1
",3.2325,0.779439378463,2.3585193789821908
"CCOc1ccc(-c2nc(NC(=O)c3cncc(Br)c3)sc2C)cc1
",4.92702,0.611249796877,2.1508343347681915
"O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1CCl
",3.8227,0.702448666074,4.197829323242898
"CC(C)CCO[C@H](C)C(=O)N1C[C@H](C)NC(=O)c2ccc(F)cc21
",2.7418,0.894671504444,3.405704127092981
"CN(C)C(=O)c1cccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1
",1.6159,0.666693484098,2.1774121817713517
"COc1cccc(CN2CC[NH+](Cc3ccc(C)o3)C[C@H]2CCO)c1
",1.24832,0.802356064223,4.040046050403867
"Cc1cscc1CNS(=O)(=O)c1cccnc1NN
",1.21562,0.5762322479950001,2.7251130944679147
"CCOc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)ccc1O
",4.8046,0.419823467271,2.938413080432793
"O=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
",2.6259,0.6223443757720001,3.7697571210076033
"Cc1ccccc1C(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C
",4.48112,0.586090261941,2.7355560957887235
"Cc1ccc(NS(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2C)c(C)c1
",4.2304,0.454647848696,2.5801472161504453
"CCCCN(C(=O)N[C@H](c1ccccc1)C1CCC1)[C@@H]1CCS(=O)(=O)C1
",3.5266,0.770930321364,3.1288618695496844
"Cc1c(C(=O)NC[C@]2(N3CCOCC3)CCSC2)cnn1C(C)C
",1.71012,0.8810519360469999,3.3962806712894675
"CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)[C@@H]1CNCC(=O)N1
",0.1846,0.7689764139730001,3.4447517028313905
"COc1ccc(S(=O)(=O)/N=C(\[O-])c2cc(C)oc2C)cc1
",1.40084,0.635193539353,2.69715293217306
"CCC(CC)CN1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.8117,0.802065277244,5.558506053436613
"COc1cccc(C[NH+]2CCC[C@@H](Cn3nnc(-c4cccnc4)n3)C2)c1
",1.2388,0.720167477902,4.053272891449861
"CCOc1c(F)cccc1C(=O)Nc1ccc(-n2ccnc2)cc1
",3.6624,0.757799049939,2.0803953457960382
"NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\Cc1ccco1)N2Cc1ccc(F)cc1
",1.4879,0.6835810540639999,4.3222041762738135
"CN1CC(=O)N(Cc2ccc(F)cc2N)CC1=O
",0.2085,0.782934500809,2.4501297117062
"NC(=S)c1ncn([C@@H]2CCO[C@]3(CCOC3)C2)n1
",0.4229,0.800376430443,4.622464790428438
"Cc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)o1
",4.28666,0.5116299831660001,2.275466163506378
"CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)n1
",0.92628,0.6385069219780001,4.333567175767636
"Cc1ccc(NC(=O)NCCCc2ccccc2)cc1S(C)(=O)=O
",3.15282,0.778195983229,1.8513841243114888
"CCn1ccnc(NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)c1=O
",2.4798,0.911865899078,2.8504164178958025
"CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1
",-0.2062,0.5436200324880001,4.1319660031520495
"COc1ccc(CN(C)Cc2cc(F)c(F)cc2F)cc1O
",3.4501,0.840392370885,2.1377356648790635
"Cn1nccc1CNc1ncc(Cl)c(NCc2ccnn2C)n1
",1.8212,0.720813121332,2.7903076051416673
"CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccccc3Cl)C2=O)C1
",0.8299,0.643748050118,4.258431004388987
"Cc1cc(C)c2nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1
",4.469519999999998,0.462466254312,2.520077544662664
"CNS(=O)(=O)CC(=O)N1CCCCC[C@H]1c1cccc(C)c1
",1.98792,0.925679795556,2.726469807677363
"CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C
",1.50142,0.616257286207,2.3154261678698145
"CCc1cccc(NC(=O)c2csc(-c3ccsc3)n2)c1
",4.6863,0.725397023913,2.0891588789441493
"CCOc1ccc(O)c(C[NH+]2CCC[C@H]2C(=O)OC(C)C)c1
",1.2898,0.786501136975,4.229173972170602
"NC(=O)c1ccc(NC(=O)CSCc2ccncc2)cc1
",2.0524,0.858772606377,1.8786620819706297
"CC(=O)N(Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)CCO2)c1ccc(C)cc1
",4.72202,0.5728598965730001,2.2519035851685487
"CN(C)c1ccc(NC(=O)c2cccc(F)c2)cc1F
",3.2831,0.916860215789,1.7951283828040232
"CC[C@@H]([NH2+]Cc1ccc(F)c(CO)c1)c1ccc(F)cc1F
",2.8109,0.840135645849,3.631597424323013
"C[C@H]1CC[C@@H](NC(=O)CCCn2ccnn2)c2ccccc21
",2.8131,0.917030783484,3.241715046413982
"O=C(Nc1ccc2c(c1)OCO2)N1CC[NH+](C/C=C/c2ccccc2)CC1
",1.8611,0.8741979136370001,3.2056563464534067
"CN(CC[NH+]1CCC(N)CC1)Cc1ccsc1
",0.1859,0.806079389568,4.0556851061733665
"C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)c(=O)n(C)c2ccccc21
",1.8377,0.6821770690160001,2.5187120287087983
"C[C@@]([NH3+])(Cc1nccs1)c1ccc(Br)cc1
",2.6054,0.926803348319,3.5089253924215376
"Cc1nnc(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n1-c1ccccc1
",4.73392,0.341898041246,2.514633590996852
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1
",3.20874,0.860807539819,3.3026050729216543
"O=C(NCCO)Nc1ccc2nc(N3CCOCC3)sc2c1
",1.2467,0.797771225938,2.193179126417526
"Cc1n[nH]c2ncc(NC(=O)N(C)[C@@H](C)[C@H]3Cc4ccccc4O3)cc12
",3.12222,0.749413190456,3.5976562163727985
"C#CC[C@@H](C)OC(=O)c1cccc(NC(=O)c2ccco2)c1
",3.1005,0.671303132057,2.7144440459721206
"O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC1
",4.5081,0.7170893290979999,2.013545982912836
"C=CCN(C(=O)c1ccc2c(c1)C(=O)N(C1CC1)C2=O)C1CCCC1
",3.0158,0.605872976899,2.410155412000819
"COC(=O)c1c(NC(=O)c2cccs2)sc(Cc2ccccc2)c1C
",4.747719999999998,0.629630170548,2.1836555698711173
"CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
",1.6197,0.7702901673549999,2.9953351991265738
"CCn1nc(C)c(NC(=O)N2CCC[C@H](Nc3ccccc3)C2)c1C
",3.62824,0.869450898361,2.6354249463159363
"O=S(=O)(Cc1nc(C2CC2)no1)c1ccc2ccccc2n1
",2.4691,0.734375620137,2.507285994549393
"Cl[C@H](CNc1ncnc2c1CCCC2)C1CC1
",2.7847,0.831613841196,3.160163059353321
"CCc1cc(C(=O)Nc2ccc(F)cc2C)sc1C
",4.31874,0.852206976121,1.9930137364239255
"COC(=O)[C@H](NC(C)C)c1cnn(C)c1C
",0.94062,0.786213514334,3.0402559418720863
"O=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCc1ccccc1Cl
",3.9856,0.504846597496,2.298847507539252
"CC[C@@H]1CCC[NH+](C(C)(C)CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)C1
",1.4681,0.6887916390440001,4.307115070323052
"CCCOc1cccc([C@H]2CC[NH2+][C@@H]2C(=O)[O-])c1
",-0.3554,0.803142573811,4.2236113714408585
"COC(=O)c1c[nH]c2cc(C)ccc12
",2.2629200000000003,0.700465598384,1.874385911135924
"O=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
",2.9832,0.556669555534,2.5205736210528453
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",3.36364,0.64006891606,2.4789493074634663
"CC(C)NC(=O)C1CCN(C(=O)c2cc(-c3ccccn3)[nH]n2)CC1
",1.8485,0.8935963903249999,2.3423207919729574
"Cc1cc([C@]2(C)NC(=O)N(CC(=O)c3ccccc3OC(F)F)C2=O)c(C)o1
",3.14774,0.5944271799009999,3.0093033281326296
"COc1ccc2c(c1)OC(=O)[C@H](CC(=O)/N=C1\N=N[C@H](C(C)(C)C)S1)[C@H]2C
",4.1778,0.549041538722,4.536539380184014
"Cc1cc(NC(=O)c2cnc3c(C)cccn3c2=O)c2ncccc2c1
",3.11184,0.598295202191,2.317091443725616
"O=C(NCCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(Cc2ccncc2)C1
",1.5177,0.845218976041,2.6722814183464743
"O=C(NC[C@@H]1CCC[C@@H]1O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
",1.6924,0.834040746152,3.3795625761803496
"O=C(c1ccccc1Cl)N1CCC2(CC1)SCC(=O)N2Cc1ccco1
",3.6409,0.781391839778,3.03263779115225
"Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NC[C@@H]3C[C@@H]4C=C[C@H]3C4)ccc21
",2.859,0.618447278046,4.337032465225645
"C[C@H]([NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1)c1cccnc1
",0.3776,0.8731008374629999,3.9327737964318494
"O=C(NCc1coc(-c2cccs2)n1)N1CCC[C@H]1c1ccncc1
",3.8448,0.748155325861,2.949541417283111
"CC1(C)C(CN=C=S)C1(C)C
",2.7714,0.454528190841,3.6923029003997936
"CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21
",2.0786,0.619114175926,3.2165602039343986
"O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)Nc1cc(F)ccc1F
",4.2248,0.640696973361,2.1533695460357976
"O=C(C[NH+]1CCN(Cc2nc(-c3ccco3)cs2)CC1)N1CCC(Cc2ccccc2)CC1
",2.5849,0.581430148772,3.3266514064656234
"CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cccc(C#N)c1
",1.89508,0.93565467567,2.959497603799297
"CO[C@@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1
",1.8986,0.9267305119,2.5785851752069817
"C[C@H]1CCCC[C@H]1CN1CCC[NH+]2CCCC[C@@H]2C1
",1.9558,0.806299341498,4.8707629055721915
"C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl
",3.5805,0.760249743705,2.590232033512629
"CNC(=O)N1CCN(c2cc(C)[nH+]c(C3CC3)n2)CC1
",0.54292,0.874238340361,3.3765592019848443
"CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccc2)C1
",4.8907,0.619158823865,2.281896017530189
"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)OCCO2
",3.4753,0.8422735841429999,2.13165140727188
"NC(=O)C1CCC(CNC(=O)c2c3ccccc3cc3ccccc23)CC1
",4.0145,0.665430789616,2.1434247784060703
"Cc1nc([C@H](NC(=O)c2cc(C3CC3)on2)c2ccc(Cl)cc2)no1
",3.41622,0.735348570169,3.1047296050374964
"CCc1cccc(C)c1NC(=O)C[NH+]1CCC[C@H](C)C1
",1.81072,0.8691525164149999,4.123875444783497
"Cc1noc(-c2ccc(C(=O)NCC[C@@H](O)c3ccccc3)cc2)n1
",2.89852,0.715957958767,2.4641850763267694
"COC(=O)Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1F
",3.8123,0.649678590119,2.1009324578961
"Cc1cc(CC(=O)C(C)(C)[NH+](C)C)n(C)n1
",-0.23678,0.792539565766,3.7963634847291945
"CC[C@H](Oc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O)C(=O)[O-]
",2.4485200000000003,0.5055494761689999,3.1820536439314155
"C[C@H]1OCC[C@@H]1C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl
",3.7159,0.62560075174,3.5626448889734617
"CC(C)c1nc(Cn2cnc3sccc3c2=O)no1
",2.0127,0.73491139384,2.609248943524518
"ClCc1cnc2ccccn12
",2.0731,0.5958736086349999,2.4702282209126154
"C[C@H](c1ccc(F)cc1)N(C)C(=O)c1cccc(C#N)c1
",3.5305800000000005,0.843896373832,2.3766278584602816
"COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1
",4.2281,0.618584238862,2.08885632598002
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1cccc2cc[nH]c12
",3.96462,0.726986918612,2.073803643309816
"Cc1cnc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)Cc3csc(C)n3)CC2)cn1
",3.0259400000000003,0.741182265341,3.039637210992076
"C[C@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@H](C)O1
",4.5494900000000005,0.418184075777,3.4147531332142385
"CO[C@@H]1C(C)=C(C)C(=O)N1CCc1ccc(Cl)cc1
",3.0336,0.838396962022,2.8451662156273088
"Cn1cnnc1-c1ccccc1N[C@H]1CSCCC1(C)C
",3.4257,0.923708112012,3.4512136144284504
"C[C@H]([NH2+]CCCOC1CCCCC1)C1(C)CC1
",2.4778,0.6792067738099999,3.9485033066060686
"Cc1cc2nnc(SCc3cc(=O)c(O)co3)n2c(C)n1
",1.6922400000000002,0.7416832851010001,2.8412900350345165
"C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1cn(Cc2ccccc2)nn1
",2.7081,0.469876970559,2.6289006206756014
"C/C(=C\C1CCOCC1)C[NH2+]C(C)C
",1.3311,0.6851346511040001,4.009320822378529
"COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C)c([N+](=O)[O-])c1
",3.4450199999999995,0.600337809461,3.0915176886065883
"O=C(CCN1CC[C@@H]([NH2+]C2CC2)C1=O)NC1CC1
",-1.0182,0.667773202403,3.9416548046035818
"COc1cc(F)c(NC(=O)c2cccc(-c3ccoc3)c2)cc1OC
",4.3552,0.7176411157100001,2.0605047573034017
"Cc1ccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)cc1
",3.17604,0.487191723919,2.0105652953792266
"C[C@@H](NC(=O)[C@H](c1ccccc1)N1CC[NH+](C)CC1)c1ccc(NC(N)=O)cc1
",0.926,0.5940266041210001,3.7248209927840983
"COCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCOCC1
",1.8212,0.602255437232,2.255757761139513
"Cc1cc(C)cc(COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c1
",2.94198,0.795799022464,2.0643419601585435
"NC(=O)C[NH2+]C[C@@H]1CN2CCC[C@H]2CO1
",-2.1017,0.5976105518479999,4.570840187056187
"CC[C@H]([NH3+])Cc1cnc([C@H]2CN(CC)CCO2)nc1
",0.4328,0.8561344059899999,4.098560424418409
"C[C@@H](NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1
",4.2482,0.7639386297490001,2.7068738836217707
"Cc1nnc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)s1
",3.74614,0.593611134465,2.1146493130997204
"CC[C@H]([NH3+])c1ccn(C[C@@H]2CCCO2)c1
",1.3601,0.807671134041,4.234314247879085
"COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3cccc(Br)c3)C2)c1
",4.4081,0.665156214665,2.697239099382422
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)SC2=NNNN2C(C)C)c1C
",2.1427400000000003,0.7159889191509999,3.677160624473268
"C[C@@H](C[NH2+][C@@H]1CCSc2ccc(F)cc21)[S@](C)=O
",1.693,0.921960734871,4.827938798599863
"COc1ccc(NN)cc1F
",1.1199,0.504373664508,1.8161987978356908
"O=C(c1ccccc1Cl)N1CCC[NH+](Cc2cccc3cn[nH]c23)CC1
",2.1473,0.745522138212,3.730235394391116
"CO/C([O-])=N/c1nnc(/C=C/c2ccc(OC)cc2)s1
",1.7113,0.637305345186,3.1023263217072268
"COc1ccc(C(=O)NCC(=O)N(C)Cc2ccccc2F)cc1OC
",2.2313,0.824318581128,1.8847717971559683
"CCC[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2cc(F)c(F)cc2F)C1
",0.8156,0.614562852259,4.049757136376718
"CCCn1nnc2cc(-c3cc([C@H]4CCOC4)c(C#N)c(N)n3)ccc21
",2.86108,0.7716830180650001,3.2374076373060965
"COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)c(Cl)c3)CC2)cc1
",4.11252,0.463204733134,2.2736360112947054
"O=C(NCCn1cccc1)N1CCCC[C@H]1c1nc2ccccc2s1
",4.0346,0.7410319628450001,2.8514245773662723
"CC(C)(C)NC(=O)COc1cccc2c1NC(=O)CO2
",1.311,0.8835496772310001,2.384717753433396
"CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2cccc(OC(C)C)c2)n2nnnc2N1
",3.69632,0.65485877758,3.0883508593136586
"CO[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1
",2.15422,0.629182840919,2.536842922254852
"Cc1cc2nnc(S[C@H](C)C#N)n2c2ccccc12
",3.1951,0.65977806351,2.9021673990592607
"C[NH2+][C@]1(CO)CC[C@@H](N2CC[NH+](C)[C@@H](C)C2)C1
",-2.318,0.552298215253,6.1622018087935375
"CCc1c(C)nc2cc(C3CCOCC3)nn2c1NCCC[NH+]1CCCCC1
",2.36492,0.718146451375,3.8902339986964334
"CC(C)(CCS(C)(=O)=O)NC(=O)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",2.2696,0.761155189304,4.931481410383358
"C[C@H](c1ccco1)[NH+](Cc1ccsc1)C1CC1
",2.6496,0.857787278374,4.4817239549374825
"Cc1n[nH]c([C@H](Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C(C)C)n1
",2.34452,0.500829488028,3.4851363254646732
"COC(=O)c1ccccc1CS(=O)(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1
",0.83162,0.8084449110549999,3.8375237576454513
"C[C@@H](c1ccccc1F)[S@](=O)Cc1nc2ccccc2n1C(F)F
",4.5804,0.643876247071,3.4933152760817663
"O=C(CS(=O)(=O)Cc1noc(-c2ccccc2Cl)n1)NCC1CCC1
",2.2211,0.7880585617120001,2.4634611262865316
"Nc1cc(F)ccc1Oc1cccc(F)c1
",3.3393,0.774642887279,1.7630161676560243
"COC(=O)c1csc(NC(=O)COc2cccc(C(F)(F)F)c2)c1
",3.571,0.809022996427,2.3090971396543534
"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C1CCN(c2nc3ccccc3o2)CC1
",4.1208,0.557988032491,2.3708983733333437
"CCn1nc(C)c([C@H](C)Nc2nc(C)[nH+]c3c2CCN(C(C)=O)CC3)c1C
",2.15756,0.896417780523,3.979740259368606
"C[C@@H](Cc1cccs1)N(C)C(=O)Nc1cccc(CC(F)(F)F)c1
",4.9478,0.7735175631100001,2.8711477630212645
"Nc1c2cnc(N3CCCC3)nc2nc(=O)n1-c1ccc(Cl)cc1
",2.0115,0.769666599536,2.510029459508413
"CC(C)Cn1cc[nH+]c(N2CCN(c3ccc(F)cn3)CC2)c1=O
",1.1791,0.8540922608339999,3.295449319827122
"COc1cccc(N2C[C@H](C(=O)NCC[NH+](C)C3CC3)CC2=O)c1
",-0.1586,0.7527720688770001,3.7668904770002514
"CCC[NH2+]C1CCC([NH+](C)Cc2cc(C)nn2C)CC1
",0.02782,0.779384727283,5.265891119058049
"Cc1ccc(OCCNC(=O)[C@@H]2COc3ccccc3O2)cc1
",2.33002,0.8619792737399999,2.373696575236476
"COc1ccc(NC(=O)Cc2noc3ccccc23)c([N+](=O)[O-])c1
",2.9258,0.565003361856,2.1252070121348154
"CC(C)c1nccn1Cc1cccc(NC(=O)N[C@H]2CCCC[C@H]2CO)c1
",3.7274,0.704203371514,3.090235511329982
"CCOC(=O)N1CCC[C@H](C(=O)/N=c2\[nH]nc3ccccn23)C1
",0.9582,0.905630437267,3.4040169697673184
"C/[NH+]=C(/NCc1nc(C)c(C)s1)N[C@@H]1CCN(c2ccccc2)C1
",0.7844399999999999,0.576212056652,3.511747915043156
"Cc1ccc(SCC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1
",3.73604,0.8181622045199999,1.8825076291648437
"Cc1cscc1C(=O)Nc1cc(Br)ccc1C(=O)[O-]
",2.43482,0.933638574563,2.8438572275481864
"CC1(C)C[C@@H](N=C=S)CCO1
",2.0468,0.446677865506,4.148449561062742
"COc1cccc(-c2cc3c(N4CCc5ccccc5C4)nccn3n2)c1
",3.9676,0.537837634292,2.349515769530329
"Cc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccccc2F)CC1
",3.56042,0.863000887587,1.864361506095676
"Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(-n4cncn4)c(F)c3)[nH]c(=O)c2c1C
",3.58164,0.446265852733,3.1397319734607483
"CC(C)(C)OC(=O)n1ncc2ccc(NC(=O)c3ccccc3N)cc21
",3.654,0.667641271188,2.2924333356175057
"CC(C)Nc1cccc(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1
",3.7691,0.889957558195,2.8023638192747797
"O[C@@H](C[NH+]1CCC[C@H]([NH+]2CCCC2)C1)c1ccccc1
",-0.5539999999999999,0.7040229238060001,5.548475783384001
"CC[C@H](C)c1ccccc1OC(=O)Cc1csc(C)n1
",4.1131199999999986,0.590685282351,2.6246457893877193
"COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c2ccccc12
",4.5331800000000015,0.532980090754,2.0416296973638683
"CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2cc(Cl)c(Cl)n2C)C1
",0.3113,0.8219136493100001,3.8223684470642354
"CC[C@@H](C(N)=O)N(C)Cc1[nH+]ccn1Cc1ccccc1
",1.0462,0.8381473421629999,3.752277069448008
"CCC[NH+]1CCC(N(C)C(=O)NCc2ccc3c(c2)OCCCO3)CC1
",1.4466,0.84200111863,3.4930805663867366
"COc1ccc(CNC(=O)[C@H]2Cc3[nH+]c[nH]c3CN2)cn1
",-0.4369,0.738119735528,4.034680360960608
"NS(=O)(=O)[C@@H]1CCCOC1
",-0.5461,0.589630341858,3.2436903863128217
"CCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4C)c3C)C(=O)N=C2S1
",4.339930000000002,0.416415454773,2.9883990882177827
"CCn1cc[nH+]c1CCC[C@H](Br)c1ccccc1
",3.781,0.7018945657510001,3.916382698094705
"CCCCCNC(=O)N(C)CCc1ccccn1
",2.4557,0.7540499640189999,2.0113520775756246
"Cc1nc2sc([C@@H](c3ccccc3Cl)N(C)Cc3ccccc3)c([O-])n2n1
",4.047619999999998,0.49094613093,3.2962927690211163
"Cc1ccc(C)c([C@@H](O)C[NH+](C)CCN2CCOCC2)c1
",0.18374,0.8057120376479999,3.9208195950244527
"CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C(=O)[C@@]3(C)CC[C@]12C3
",5.3784,0.565736569088,5.697200119470276
"O=C(Cc1ccc(-c2ccsc2)cc1)N1CCC2(CC1)OCc1ccccc12
",5.0057,0.604198583195,2.8950431457025023
"CCC(CC)C(=O)N1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1
",3.2552,0.7241788236929999,2.413626824117385
"COC(=O)C1(NCC(=O)N2[C@@H](C)CCC[C@H]2C)CCC(C)CC1
",2.4874,0.806510442986,3.4067142575307297
"Cc1ccc(S(=O)(=O)N=[P@](Oc2ccccc2)(c2ccc(C)o2)C(C)(C)C)cc1
",5.90434,0.465345543524,3.2989199155175064
"O=C(C[C@@H](O)c1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1
",1.5751,0.8203826703120001,2.4046970800946585
"CCn1c(SCC(=O)N/N=C\C=C/c2ccco2)nc2ccccc21
",3.5567,0.3903827114,2.4955477588320694
"CC[NH+](C1CC1)[C@@H](C)[C@H](N)c1ccccc1
",1.1421,0.7739728141429999,4.3124088129912455
"O=C(/C=C/c1ccc(F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1
",3.2832,0.625800218856,2.909017421959936
"Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)N3CCCC3)s2)cc1C
",4.00154,0.7860255578149999,2.655971621515711
"Cc1ccc(C)n1NC1CCSCC1
",2.5440400000000003,0.806170171066,3.0894302010767536
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C1
",2.0023,0.506596468918,3.5484116578188067
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(C3CC3)no2)CC1
",2.9282,0.828499522695,2.352757413594325
"C[C@@H](OC(=O)c1ccncc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
",1.9147,0.797027531283,2.698647933469628
"C[C@@H](NC(=O)N1CCc2ccc(F)cc2[C@H]1C)c1nc(C2CCCC2)no1
",4.2562,0.8385563957,3.3363266202210915
"Cc1cc(C(=O)N2CCCCC[C@H]2C[C@@H](C)O)no1
",2.13872,0.913136660081,3.135793322338099
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C#N)c1
",2.54438,0.885071125949,2.465527218893193
"CCN1C(=O)/C(=C/C=C2\Oc3ccc(-c4ccccc4)cc3N2CC)OC1=S
",4.4612,0.543051008127,2.8946783138934333
"COc1ccc2nc(NC(=O)NC[C@H](c3ccco3)[NH+](C)C)sc2c1
",1.9052,0.630254479272,3.5375506234556986
"O=C(NCCc1c[nH]c2ccccc12)c1cc(F)ccc1NC(=O)N1CCCC1
",3.9072,0.593363044134,2.113692943499249
"Cc1ccc(NC(=O)c2ccoc2C)c([N+](=O)[O-])c1
",3.05694,0.670523990219,2.022436813347003
"O=C(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
",3.0496,0.7791404881389999,2.32809763314809
"Cc1ncccc1Oc1ncc(Br)cc1CO
",2.83212,0.939155626191,2.3704617741482483
"CC/C=C(/C)C(=O)Nc1ccc(OCC2CCOCC2)cc1
",3.7868,0.7890080197229999,2.2722266538900535
"CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)ccc1OC
",-0.7946,0.7736877346269999,2.425066650143865
"C/C(=C\C(=O)Nc1ccc(Cl)cn1)NNC(=O)COc1ccc(Cl)cc1Cl
",3.5839,0.450596316601,2.3921456541457147
"O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
",4.0307,0.53606589641,1.896688160782736
"CSc1cccc(-c2ccc(C(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)cn2)c1
",4.9379,0.621563699675,2.8342724461565094
"COc1cccc(-c2cc(=O)[nH]c(NCc3cccc(C(F)(F)F)c3)n2)c1
",4.0764,0.679243440696,2.3564646258056343
"COc1cc2c(cc1NC(=O)CN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)oc1ccccc12
",2.6625,0.445889827717,3.221661635604862
"Cc1ccc(OCCCn2c(=O)oc(=O)c3cc(Br)ccc32)cc1C
",3.80314,0.588806053572,2.220431455956863
"N#CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",1.31768,0.862382478891,1.943761221475194
"CC[C@@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1ccccc1
",1.2257,0.8354774398199999,3.975805278237872
"N#Cc1c(N)ccc([C@H](N)C(F)(F)F)c1F
",1.84168,0.577426277586,3.340714585667316
"C[C@@H]1Cc2ccccc2N1CCNC(=O)c1cccc(-n2cccn2)n1
",2.4483,0.769709068046,2.8542238559295767
"COc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3F)C2)cc1OC(F)F
",3.5835,0.737482953602,2.6177431599607197
"O=S(=O)(/N=C(\[O-])c1ccccc1Cn1cncn1)N1CCCC1
",-0.2261,0.573587737041,3.008009003743064
"CCO[C@H]1C[C@H]1C(=O)Nc1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1
",2.266,0.818630667273,3.181906945140321
"O=C(Nc1ccccc1F)c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
",3.6369,0.606285895697,2.3054117455604395
"CCC(=O)N1CC[C@@H]([NH2+]Cc2c[nH]nc2C)[C@@H](CC)C1
",0.81862,0.851257217087,4.657896873354925
"CNC(=O)[C@@H](CC(C)C)NC(=O)CCc1c(C)n[nH]c1C
",1.23604,0.7151830784919999,2.799603559483396
"COc1ccc(C(=O)Nc2c(O)cccc2F)cc1OC(F)F
",3.3936,0.809867113522,2.067572740006801
"COc1cccc(-c2c3c(=O)n(CCC[NH+](C)C)ccc3nc3ncnn23)c1
",0.6494,0.541855605986,3.3429665831242015
"c1cc(-c2nnn(Cc3noc(-c4ccsc4)n3)n2)cs1
",2.5614,0.5740220700190001,2.7922414226299725
"CC[C@H]1c2ccsc2CCN1C(=O)N[C@@H](C)CC(C)(C)OC
",3.9705,0.8593697513709999,3.479584325260136
"CCCCCCOC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",2.3007,0.441978262886,3.46004793452932
"CC[C@H](C)CS(=O)(=O)c1nnc([C@H]2COc3ccccc3O2)n1C
",2.1474,0.8235314614839999,3.5080479970920986
"N#Cc1ccccc1COc1cccc(C(=O)Nc2ccc(F)cc2)c1
",4.5286800000000005,0.705871779395,1.7981156433098135
"COc1cccc(CN2CCc3c(cc(C(=O)N4CCOCC4)n3C)C2)c1
",2.0644,0.831473815257,2.3997987429031102
"CCOC(=O)[C@H](C)n1c(CCl)nc2cc(Cl)c(Cl)cc21
",4.206,0.596290036901,2.8852547637466937
"CN1CC[NH+](C)C[C@H]1[C@H](O)c1c[nH+]ccc1N
",-2.055,0.589584518837,6.140207911895312
"COC(=O)c1cc(NC(=O)c2cnn(C)c2C(F)(F)F)cc(C)c1C
",3.09464,0.8482883808089999,2.42347361379902
"COc1ccc(C(=O)NCc2ccc(C[NH+]3CCC[C@H](C)C3)cc2)cc1[N+](=O)[O-]
",2.3482,0.554338704827,3.7525166775870993
"C/C(=C(/C#N)c1nc2ccccc2s1)c1cc2ccccc2oc1=O
",4.85698,0.367969247834,2.6238512361766433
"C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1cc(Cl)ccc1Cl
",5.1693,0.485410737313,2.7491498161002745
"CC(C)c1cccc(NC(=O)Nc2ccc(F)cc2)c1
",4.5931,0.805185972693,1.5871861250617665
"O=S1(=O)CCC(Sc2nnc(N3CCCC3)n2C2CC2)CC1
",1.8825,0.837387960103,2.7635761044395046
"Cc1nc2c(cnn2C(C)C)cc1C(=O)Oc1cccnc1Br
",3.69732,0.501549067928,2.5800950614353724
"Cc1cc([C@H]2CC(=O)N[C@H]2C)c2ccccc2n1
",2.5352200000000003,0.830499013512,3.189433995875248
"O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCC[NH+](C[C@@H]2C=CN=N2)C1
",3.3184,0.7986249735250001,4.549488091992221
"C[C@H](Nc1ncnc2nc(N)ccc12)c1ccc(N2C(=O)NC[C@@H]2C)cc1
",2.6982,0.654567743105,3.495551994846465
"COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)n2)cc1OC
",5.2407,0.397289155248,2.0238959248642807
"[NH3+]CC(=O)Nc1ccc(F)cc1[N+](=O)[O-]
",-0.0857,0.559476167783,2.7061608111116087
"O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N1CCO[C@@H](c2ccccc2F)C1
",3.9927,0.622374803533,2.7027178080121037
"CC(C)(C)CNC(=O)c1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1
",3.34758,0.8337126188439999,2.7459001264939946
"COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)c1cccc(C)c1
",-1.21138,0.737324397184,3.567884264011536
"COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)cc1Cl
",3.31232,0.754878864357,2.096629002152543
"CCS(=O)(=O)CCn1ccc(NC(=O)c2ccccc2C)n1
",1.87852,0.8861379261229999,2.23875765731286
"O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(-c2nccs2)cc1
",4.1369,0.5253055854500001,2.202608142948049
"C=CCOC(=O)COc1cc(C)c2c(c1)O/C(=C\c1ccccc1C)C2=O
",4.02764,0.424153610272,2.5823937756032045
"C[C@@H](C[NH3+])[C@H](O)c1cccc2cccnc12
",1.1462,0.820030070281,3.57235021265248
"CC[C@H]1CC[NH+](Cc2cc(Cl)ccc2O)C1
",1.8604,0.833892929538,4.471097904960171
"c1cc2c(cc1OCc1nc(C3CC3)no1)OCO2
",2.2547,0.8414265294329999,2.2567148775904524
"C[NH2+]C/C(=C\c1ccc(OC)cc1)C(C)C
",1.9278,0.810572248639,3.1204205033203607
"C[NH2+]Cc1ccc(-c2ccc(F)c(C)c2)c(C)c1
",2.80274,0.849317103991,2.8320766567611457
"COc1ccc(/C(C)=N/N=C2/N=C(O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1
",5.1827,0.436646538114,3.1788842465146936
"CCCn1cc[nH+]c1[C@@H](N)C(C)(C)[NH+]1CCCC1
",0.1693,0.790680085958,5.588508035372811
"CC[C@H](C)[C@@H](C=O)NC(=O)OC(C)(C)C
",2.1247,0.733503122687,3.1688827913307365
"CC(C)C[NH+](CC(=O)c1ccc(Cl)s1)C1CCCC1
",3.0677,0.791748550936,4.187342435343732
"CC1(C)CCC[C@@H]1[NH2+]Cc1ccc(C(=O)[O-])cc1
",0.6922,0.865829363007,4.23872957383435
"COc1ccc(F)c(NC(=O)C(=O)N[C@H]2CCc3ccccc32)c1
",2.5765,0.849154255971,2.468344019705757
"[O-]c1nncc(N/N=C/C2=c3ccccc3=[NH+]C2)n1
",-3.0924,0.462974566755,4.431114877590451
"Cc1cc(NC(=O)COC(=O)c2cccc(N(C)C)c2)ccc1Br
",3.61902,0.771236076781,1.9263369997942128
"CCCc1nc(C(=O)N[C@H](C)CC2CC2)n[nH]1
",1.6756,0.795447990565,3.1151028769824998
"N#Cc1c(-c2cccn2-c2ccncc2)cc(C2CC2)nc1N
",3.26558,0.791461626261,2.743677535211596
"COCCN1C(=O)C([O-])=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccc(OC)c1
",2.33904,0.674551637465,3.090377800132892
"CC1=NC(=O)[C@@H](c2noc(CCC(=O)Nc3ccccc3C)n2)C=C1
",2.59022,0.901114287524,3.249082584452447
"[NH3+]C1CC(NC(=O)OCc2ccccc2)C1
",0.6857,0.802035777147,2.5350961676560235
"CCCOc1ccccc1N[C@@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",2.7818,0.839856715316,4.127132888821755
"Cc1ccn2c(C=O)c(-c3ccc(Cl)cc3)nc2c1
",3.77562,0.644623626055,2.264254071729645
"C[C@H](O)[C@H](NC(=O)c1ccc(-c2nnn[n-]2)cc1)C(=O)[O-]
",-2.2751,0.664505831903,4.311061909460455
"O=C([O-])[C@H]1CSCN1C(=O)c1ccc2c(c1)OCCCO2
",0.1129,0.792119382778,3.230789768274604
"C#Cc1cccc(NC(=O)C(=O)NCCc2c[nH]c3cccc(C)c23)c1
",2.75502,0.499661542934,2.395516807550978
"C[C@H](Cc1ccc(Cl)cc1)[NH2+]CCC[NH+](C)C
",0.369,0.672839534532,4.572507786966132
"CN(C)C(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cncc(N)c2)C1
",3.9456,0.619271699959,3.150207501396446
"C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)cc1C
",3.89704,0.651734027814,2.123128707479351
"CCCC[S@@](=O)Cc1cc(=O)n2ccccc2n1
",1.7433,0.8325565493539999,3.0465972299429485
"CN(CC[NH+]1CCCC1)[C@@H](C(N)=O)c1ccc(C#N)cc1
",-0.30482,0.7803643806039999,4.187961554454526
"O=C(Oc1cc(=O)oc2ccccc12)c1ccc([N+](=O)[O-])cc1
",2.9204,0.316181450831,2.024011488950165
"Cc1ccccc1CN1C(=O)C(=C(C#N)C#N)c2ccccc21
",3.3425800000000003,0.618952250035,2.3466545658732425
"CC(C)[C@@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2
",3.6771,0.79549190514,3.0030729299114003
"COc1ccc(-c2c(C(C)=O)c(C)nc3sc(C#N)c(N)c23)cc1
",3.9368,0.706580776833,2.5596873494445638
"CN(C[C@@H](O)C1CC1)C(=O)Nc1cccc(C2SCCS2)c1
",3.3998,0.8466790329780001,3.223341564582542
"CCOc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C([O-])=NC2=S)c1
",3.3877,0.482576066743,2.9601253061366113
"Cc1n[nH]c(-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1
",2.57012,0.438040555876,3.5234582766309335
"C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)NCCOCCc2ccccc2)CC1
",1.7555,0.7604199153839999,2.8277408317574158
"N#Cc1ccncc1NCCNc1ccc([N+](=O)[O-])cc1
",2.38548,0.479186573977,2.3128705435090917
"CCn1nc(C)c(NC(=O)Cc2ccc(F)cc2)c1C
",2.8401400000000003,0.925718422509,1.9126545366501784
"CC(C)c1nnc(NC(=O)CN[C@H](C2CCCC2)C(F)(F)F)o1
",2.8422,0.8301388316930001,3.3523681186184677
"C[C@@H](CNC(=O)C1(c2ccc(F)cc2)CC1)c1ccsc1
",3.8387,0.865151182986,2.8082416066057654
"COCC[NH2+]Cc1ncoc1[C@@H]1CCCOC1
",0.2784,0.7438277338770001,4.479490268144528
"CC(C)CSCC(=O)Nc1cccnc1
",2.4093,0.834929896823,2.026191360562158
"COC(=O)[C@@H]1CN(C[C@@H]2CCCO2)CCC1=O
",0.2294,0.535529949722,3.190457549913935
"[NH3+]CC1([C@H](O)C(=O)[O-])Cc2ccccc2C1
",-1.8757,0.664991167153,4.1956725252886695
"CC1(C)CC[C@H](CNC(=O)Cn2ncn3nccc3c2=O)c2ccccc21
",1.8624,0.770137105112,3.2917684932968414
"C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O
",2.5721,0.682684500335,3.686899928545865
"N#Cc1cccc(C(=O)N2CCN(Cc3noc(-c4cccc(Cl)c4)n3)CC2)c1
",3.21968,0.649436905026,2.247364372070676
"Cc1nc2nc(N)nn2c(C)c1CC(=O)Nc1cccc2cccnc12
",2.05274,0.5893018137430001,2.434403917738088
"Cc1cccc(C(=O)NC2CC2)n1
",1.28222,0.745661813294,1.810997442316518
"Cc1ccccc1C[NH2+]Cc1cc2ccccc2[nH]c1=O
",2.10012,0.7577783165749999,2.8394070504447804
"O=C(NCCc1ccccn1)c1cccnc1
",1.4491,0.8683398831370001,1.768549043379018
"Cc1nnc(CSc2nnc(N3CCOCC3)n2-c2ccccc2C)o1
",2.39604,0.6318421561240001,2.4834315137551592
"COc1ccc2c(=O)c(C(=O)N3CCN(c4cccc(C)c4)CC3)c[nH]c2c1
",2.80752,0.757402905104,2.117066198508816
"CC[C@H](C)[C@@H](C#N)C(=O)OC
",1.34528,0.584110937626,3.4814583373376404
"Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N(C)Cc1ccco1
",2.53552,0.830990663033,2.3151600140933475
"CCC(=N/Nc1nc2ccccc2s1)/N=N/c1ccccc1
",5.2156,0.29927796600900003,2.670527144169005
"Cc1ccc2ncc(C(=O)NC3CCCCC3)n2c1
",2.70522,0.8946899481630001,2.2206120204475934
"CCOC[C@H]([NH3+])CSC(C)(C)C
",1.1651,0.718522161973,4.184958279969877
"CC(=O)Nc1nnc(CCOc2ccc(Cl)cc2)s1
",2.7714,0.916175828966,1.996892533268106
"Cn1c(SCc2noc(-c3ccccc3)n2)nc2ccsc2c1=O
",3.3373,0.404827797218,2.38641016662738
"COc1ncccc1NC(=O)COc1ccc2ccccc2c1
",3.2609,0.772786240211,1.8294846639037985
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2c(s1)-c1ccccc1CC2
",4.9276,0.455522732668,2.9904375811111312
"O=C1C[C@H](S/C(=N/c2ccc(Cl)cc2)NCc2ccccc2)C(=O)N1c1ccc(F)cc1
",5.3217,0.302406545774,2.9465738434156297
"C#CCN1CCC(Oc2ccnc(C(N)=O)c2)CC1
",0.6569,0.820922815504,2.5374233024988757
"O=C(CCn1c(=O)oc2ccccc21)NNc1ccccc1
",2.1279,0.7099703986239999,2.042524318725219
"CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C
",4.1342,0.4129655692,4.529398633107341
"CN[C@@](C)(C[C@H](C)[NH+]1CCC(C)(C)C1)C(=O)OC
",0.2309,0.7100240771199999,5.013160684033578
"Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)n(-c2ccc(C(F)(F)F)cn2)n1
",4.33672,0.6955047137279999,3.0728628749560998
"CC(C)OCCN1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1
",1.8848,0.912623459471,2.474751129781872
"CCC(=O)Nc1c(C)cc(N)cc1C
",2.23414,0.70762511271,1.9558552218667755
"COc1nc2c(cc1C(=O)N[C@H]1CC(=O)N(Cc3cccc(F)c3)C1)CCC2
",2.2489,0.861722326472,2.9087806155820215
"COc1ccc(C)cc1NC(=O)CS(=O)(=O)Cc1ccc(C)cc1
",2.86554,0.865403366762,1.9176894473466641
"COC(=O)CCn1cccc1[C@@H](C)O
",1.1045,0.7449818821590001,2.950143170781537
"CCC[NH2+][C@@H]1CC[C@@H]([NH+](CC)C2CCCCC2)C1
",1.1184,0.717957417113,5.7637461240436485
"CCN(CC)C(=O)C[NH+]1CCCN(C(=O)c2cccc(Cl)c2Cl)CC1
",1.5926,0.841759026819,3.788896782012389
"C[C@@H]1C[C@H]1NC(=O)CCNC(=O)c1ccc(Br)cc1
",2.0936,0.8745162332549999,2.5606768938464164
"COc1cccc(OCc2ccc(C(N)=O)cc2N)c1
",1.9553,0.8188376493709999,1.856605081105723
"CCOC(=O)/C=C/c1ccc(NC(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)cc1
",3.0155,0.615807812787,2.7072640524781075
"CCC(=O)N[C@H]1CCC[NH+](Cc2cnc(N(CC)CC)s2)C1
",1.0628,0.798807151797,4.506557501438794
"CC[C@H](C(=O)N1CC[C@@H](O)C1)c1cccc(C(F)(F)F)c1
",2.7922,0.926652498494,2.938613131015672
"CCn1cc(CC(=O)[C@@]2([NH+](C)C)CCC[C@@H](C)C2)cn1
",1.108,0.887602239044,4.383557812415865
"Cc1cc(=O)oc2cc(O[C@@]3(C)O[C@](C)(CO)[C@@](C)(O)[C@@](C)(O)[C@]3(C)O)ccc12
",1.23062,0.564939702892,4.323576571849996
"CS(=O)(=O)CCCNC(=O)NCC1(c2ccc(Cl)cc2)CC1
",2.1055,0.74669603775,2.304607203340604
"C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(COC1=O)N2
",1.23,0.645735655038,3.3040885140184244
"O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1I
",3.0318,0.219167401712,2.2406672455013066
"Cc1cc2oc(=O)cc(CNC(=O)Cc3ccccc3)c2cc1Cl
",3.61372,0.718522777753,2.0131346139447697
"NC(=O)c1ccc(CNC(=O)c2cccc(-c3ccoc3)c2)o1
",2.5685,0.7545826492800001,2.2723691436032034
"COc1ccccc1CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
",2.1601,0.802384980035,1.8797997549839869
"COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1
",4.3791,0.728449346498,4.308494255554064
"Cc1ccc(NC(=O)C(=O)NCCc2ccccn2)cc1C
",1.99584,0.852283315271,1.8876129353505284
"Cc1ccc(-c2ncc(C[NH+](C[C@@H](C)O)C(C)C)s2)o1
",1.88562,0.8607733013200002,4.474393616611669
"CCN(CCO)C(=O)N[C@H](c1cccnc1)c1cccc(C(F)(F)F)c1
",3.2136,0.8114491066600001,2.8287210219214813
"CCC[NH2+]C[C@@H]1CCCO[C@H]1C
",0.7749,0.633233497075,4.7922338869472805
"CCOc1ccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)cc1
",2.8913,0.860021858082,2.7638048403878934
"O=C(NCCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1
",2.1326,0.588383363813,2.248542943499247
"CCOc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)cc1
",3.91038,0.726755149385,2.7057088930034343
"CC(=O)NN[C@@H](C)[C@@H]1COc2ccccc2O1
",0.8556,0.775965006137,3.2980854345293205
"CN(CCCS(C)(=O)=O)C(=O)[C@H]1C[C@H]1c1cc(F)ccc1F
",1.9614,0.805058980016,3.1710406616356237
"CC(C)(C)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1
",2.5494,0.8318712326800001,2.29492764470252
"CCc1ccc(Oc2nccn(CC)c2=O)c([N+](=O)[O-])c1
",2.5261,0.622158456359,2.3538094029255383
"CN(C)C(=O)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1
",4.3823,0.612420595648,2.0683460331939028
"COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3ccccc3)C2=O)cc1
",2.5345,0.7351376285529999,2.4208975642259105
"C/C(=N/NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1cc(O)ccc1O
",2.6003,0.374978092366,2.15150448946366
"O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1ccccc1
",1.4580000000000002,0.733543803058,2.650259768274605
"O=C(C[NH+]1CCN(C(=O)c2cccs2)CC1)NCc1ccccc1
",0.4052,0.8431048279260001,3.1227961006933147
"COCc1ccc(C[NH+]2CC(=O)N[C@@H]3CCCC[C@@H]32)cc1
",0.6589,0.87034723031,4.3717327383112385
"COCCS(=O)(=O)[N-]c1cc(Br)c(=O)n(C)c1
",1.1292,0.8236104498319999,3.877441966455941
"COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)N(C)CC(=O)NC(C)(C)C
",3.054,0.80991163671,2.765689766970114
"O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(F)cc1
",3.6603,0.7772098828239999,1.87866330913916
"Cc1cnc(C(=O)N[C@H](c2cccs2)C2CCCC2)cn1
",3.50782,0.918585652297,2.8493837657525365
"CN(C)C(=O)c1ccc(F)c(NC(=O)C=C(C2CC2)C2CC2)c1
",3.2124,0.835166064715,2.4854626017579537
"C[NH+]1CCN(c2ccc(CNC(=O)CCc3ccccc3)cc2)CC1
",1.2703,0.841951143793,2.761323733542291
"Cn1cc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cn1
",1.2862,0.646484923689,2.187730600329252
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)Nc1ccc2c(c1)C(=O)N(C)CC2
",3.2759,0.818117844622,3.896061209705845
"CC(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
",2.1739,0.864571195023,1.9190027340599496
"O=C([O-])Cc1c[nH]c(=O)n(Cc2ccccc2)c1=O
",-1.1227,0.791608990949,2.590000757748029
"Cc1ccccc1[C@H]1C[C@H](C)[NH+](CC(=O)NCC(C)(C)N2CCOCC2)C1
",0.98272,0.791607867175,4.343106395174714
"C[C@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)c1cccnc1
",2.38578,0.939361328977,3.863743170056708
"O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1
",5.3631,0.688126883226,3.216921701560416
"C=CCO[C@@H](C)C(=O)Nc1cc(F)ccc1OC
",2.3639,0.792261874831,2.4665210086852127
"CN(C)N1C(N)=C(C#N)[C@H](c2ccc(C(C)(C)C)s2)C2=C1CC(C)(C)CC2=O
",4.2584800000000005,0.773039362987,3.696190241361649
"CCCc1cc(N2CCC[C@H](O)CC2)n2nccc2n1
",2.033,0.934687836145,3.007648309281618
"CCCCN(C(=O)N[C@H](c1ccccc1)C(C)C)[C@H]1CCS(=O)(=O)C1
",3.3825,0.788658699395,3.0631054149523624
"CC1=C(C(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)c(Cl)c2)SCCO1
",4.3425,0.722931234892,2.3774287715370552
"CCOC(=O)[C@H](C)NC(=O)c1ccc(-c2cscn2)cc1
",2.4915,0.8608705851690001,2.5497996248586983
"C[C@@H](NC(=O)C[C@@H](O)c1cccc(F)c1)c1cccc(F)c1F
",3.4048,0.868086407726,2.8880812904977624
"C#CCN(CC#C)C(=O)Cc1noc2ccccc12
",1.4653,0.7816586794499999,2.8499489435245167
"COc1ccc(/C=C/C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1
",1.5523,0.53520523052,2.075466703600876
"CC(C)c1ccc(N2Cc3ccc(NC(=O)c4ccon4)cc3C2)cc1
",4.5705,0.71781812015,2.343227643309815
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)CC2)cc1
",2.81216,0.635552072062,2.4169976402539817
"Cc1cccc(C)c1NC(=O)CSc1ccc([N+](=O)[O-])cc1
",3.94244,0.497474589423,1.880146812420048
"CCOc1cccc(NC(=O)C(=O)N2CCC[C@@H]2Cc2ccccc2OC)c1
",3.2661,0.766050812681,2.5952327309666376
"CCN(CC(F)(F)F)S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
",2.1685,0.8389682309909999,2.4245506178666467
"[NH3+][C@@H](Cc1c(F)cccc1F)c1cc(F)c(Br)cc1F
",3.5312,0.63360764946,3.3858675842595147
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N[C@H](C)c2ccc(C#N)cc2)cc1
",3.2351,0.8744416476970001,2.8614906141219265
"Cc1ccc(C)c(C[C@@]2(O)C[C@H]2C)c1
",2.6168400000000003,0.757430285594,3.0262185392125023
"CCCN1C(=O)CCc2cc(NC(=O)Cc3cccc(OC)c3)ccc21
",3.5656,0.8436712383930001,2.0283841672183383
"Cc1ccccc1C(=O)Nc1ccc2c(N3CCCC3)ncnc2c1
",3.79072,0.7687378930300001,1.961148812572848
"CCn1c([C@@H]2CCN(Cc3ccccc3C)C2)nc2cccnc21
",3.74912,0.7126898771,2.647220270513772
"CCc1ccc([C@@](C)(O)Cc2[nH+]ccn2CC)cc1
",2.3347,0.880271704278,3.8613987488415535
"CC[C@H]1CCCC[C@@H]1[NH2+]CCc1ccccc1
",2.7613,0.799259079604,3.7539341652985514
"Cc1cc(C)c(N/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(C)c1
",5.62014,0.33834984035899995,2.6287501482129585
"CCOc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1OCC
",3.515,0.630904450604,2.245341844598148
"CC[NH+](C)CC[NH2+]C[C@H]1CSc2ccccc21
",-0.0261,0.701966126645,5.2906558230693514
"N#Cc1ccccc1CS(=O)(=O)/N=C(\[O-])COCC(F)(F)F
",0.72578,0.572662630142,3.266411232023784
"C[C@@H]1C[NH+](Cc2cccnc2C(N)=S)C[C@H]1C
",0.3865,0.7793751683329999,4.7176593502412665
"CCCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O
",1.59912,0.8001712759,2.341574721951025
"CC[NH2+][C@@H](c1ccc(C)s1)[C@@H]1CN2CCC[C@@H]2CO1
",1.5441200000000002,0.915409497438,4.583956623824772
"COCCNc1ncnc(Oc2cccc3ccc(C)nc23)c1[N+](=O)[O-]
",3.09202,0.385888594198,2.485967743101913
"Cc1ccc([C@H]2CSCC[NH+]2CC(=O)NCCC(C)(C)C)o1
",1.81322,0.8739309287129999,4.602729583772115
"CC(=O)N1CCN(C(=O)CCNc2cc[nH+]c3cc(F)ccc23)CC1
",1.2857,0.918310601526,3.1161218753965785
"CC(C)NC(=O)CCCC(=O)Nc1ccc(Br)cc1C(C)C
",4.2059,0.726679156549,2.028736394996404
"COCc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(F)cc1
",2.9504200000000003,0.646601143663,2.5425814125405832
"C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cnccn1
",1.7133,0.863564951366,2.6298625819522687
"Nc1[nH+]cccc1[C@@H]1CCOC2(CCC2)C1
",1.8996,0.788694947331,4.794732878056615
"COCCOc1cccc(NC(=O)c2ccc([S@](C)=O)cc2)c1
",2.7015,0.787858819507,2.439265092413903
"Cn1c2ccc(Cl)cc2c2nnc(N/N=C/c3ccccc3)nc21
",3.6159,0.44640404156,2.3849523644295783
"Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC2(CC=CNC2=O)CC1
",1.69954,0.879740619955,3.81686471433582
"C[C@H](SCc1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@@H](C)O
",3.7579,0.876858550716,3.2341843252601365
"O=C(c1ccccc1OCc1cccc(Br)c1)N1CCC1
",3.874,0.813954726578,1.7176013127398608
"COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(C)c(C)c3)[C@@H](c3cccs3)C(C#N)=C(N)N2C1=O
",3.5134199999999995,0.595417243365,3.6129967740806848
"COCC[C@H](C)C(=O)N(C)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.3649,0.832315611409,4.3367345538658055
"COc1cc(N)ccc1O[C@H]1CCOC2(CCCC2)C1
",3.148,0.8505053042309999,3.4258484624290926
"Cc1cccc([C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O)c1C
",3.07064,0.7453448532629999,3.2302060809522057
"CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1
",6.0673,0.512195261517,3.254003430475548
"C[C@@H]1C[C@H](NC(=O)COc2ccc(C(N)=O)cc2)CN1c1ccccc1
",1.9479,0.835919551815,2.7747362579528385
"Cn1ncc2c1CCC[C@H]2[NH2+]CC1CC[NH2+]CC1
",-0.6657,0.766456011347,5.318566972963524
"O=C1CCN(C(=O)[C@@H]2CSc3ccccc32)CC1
",2.0674,0.779773649617,2.991646011704173
"C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1cccc(C)c1O
",2.11112,0.5898376637330001,2.386127070714608
"COc1ccc(F)c(N[C@H](C)c2cccc(C#N)c2)c1
",3.87908,0.8869162947779999,2.4018957893877197
"C[NH+]1CCN(C(=O)c2cccc(NC(=O)COc3ccc(Br)cc3)c2)CC1
",1.4371,0.758191359818,2.8231964913085505
"COc1cc2c(cc1OC)CN(C(=O)COc1coc(C[NH+]3CCCCC3)cc1=O)CC2
",1.1895,0.7009416218350001,3.4607558895531287
"CC[C@H](NC(=O)NCc1ccnc(OC)c1)c1cccc(Cl)c1
",3.6941,0.8235800601090001,2.5608513646032502
"CC(C)(C)OC(=O)N1CCC[C@@H](CCNC(=O)c2ccc(N3CCCC3)nc2)C1
",3.4488,0.7992051638,2.7211102063242603
"COC(=O)c1cccc(NCc2nccn2Cc2ccccc2)c1C
",3.63852,0.6806233175130001,2.0379300823304884
"c1coc(C[NH2+]Cc2ccsc2)c1
",1.6047,0.793814086305,3.660012531073916
"CCC[NH2+][C@@]1(CO)CCC[C@H](Sc2nnc(C)n2C)C1
",0.86272,0.830245326228,4.709209235992288
"COCCn1ccc(NCc2ccc(-c3ccccc3Cl)s2)n1
",4.5235,0.652533458691,2.3649546983469687
"O=C(N[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1)c1ccc[nH]c1=O
",1.0056,0.783991366741,3.9963371499898175
"CCOC(=O)N1CCN([C@H](c2ccc(CC)cc2)c2sc3nc(CC)nn3c2O)CC1
",3.4847,0.614136406319,3.0449637675287486
"Fc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2cccn2-c2ncccn2)cc1
",1.2867,0.543355222304,4.0999453420482626
"CCc1ccccc1OC1CN(C(=O)COC[C@H]2CCCO2)C1
",2.0342,0.775165222993,2.7632715152218634
"C[C@@H]1CN(CC(=O)NC2(c3ccccc3)CCC2)C[C@@H](C)O1
",2.2912,0.9292958356799998,3.01727412674897
"C[C@@H](c1ccc(Cl)cc1)N1C[C@H](C(=O)[O-])CC1=O
",0.9994,0.8315935990440001,3.2774866138455128
"O=C(CCl)c1ncc(Cl)cc1F
",2.2956,0.551727852277,2.574796369100145
"CC(C)c1ccccc1NC(=O)NC[C@H]([C@@H]1CCOC1)N1CCOCC1
",2.6688,0.8145194658399999,3.159761072921654
"CCO[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(C)nc2Cl)C12CCCC2
",2.83592,0.630313021871,3.9748298905539943
"CN(Cc1nnc(C2CC2)n1C)C(=O)Nc1cccc(F)c1F
",2.6346,0.938288711112,2.4459112015452606
"CCOc1ccc(N2CCn3c2nn(CC(=O)N2CCCCCC2)c(=O)c3=O)cc1
",1.358,0.695335835281,2.4637502402516063
"CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c1
",3.6749,0.6302410275779999,2.2922919836157565
"SCCCCCCSc1ccc(Cl)cc1
",4.9223,0.3947508254,2.095553154582092
"O=C([O-])[C@@H](Cc1cccs1)c1ccccc1
",1.8243,0.8104655897740001,2.86148231549846
"COc1ccc(/C=C/C2=N/C(=C\c3cc(OC)ccc3OC)C(=O)O2)cc1
",3.722,0.560166975351,2.404983304495364
"COc1ccc(OC)c(CN2CC[NH+]([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c1
",1.402,0.650850229177,3.6506840804017346
"N#Cc1ccc(Cl)cc1NC(=O)Cn1nc2ccccn2c1=O
",1.65978,0.798041124821,2.296054329186852
"CS(=O)(=O)c1ccc(C(=O)NC[C@H](O)c2c(F)cccc2F)cc1
",1.8317,0.862963930485,2.494140845323578
"Cc1ccc([C@H]2CCCN2C(=O)N[C@H](CCCO)c2ccccc2)s1
",4.41682,0.7687684779839999,3.0648806657884844
"C[C@@H]1CN(C)CCN1C(=O)c1ccn(-c2ccc(F)cc2)n1
",1.7875,0.8551625821050001,2.685572581952268
"CCCc1ncc(C[NH2+]C2(c3ccc(Cl)cc3)CCC2)cn1
",3.2253,0.874986211565,3.2936881923515915
"c1ccc2c(c1)OC[C@H]2Cn1cncn1
",1.4543,0.745393363468,2.946466958954044
"CC1(C)CC([C@@H]2CCCc3cccnc32)=C[C@H]([NH3+])C1
",2.8584,0.7664351712549999,4.2679706808286655
"CC1CC[NH+](Cc2c([O-])c(Cl)cc3c4c(c(=O)oc23)CCC4)CC1
",1.8235,0.848834494594,4.1458760166597015
"CC(=O)NCCNC(=O)C(NC(=O)c1ccccc1)=C(Cl)Cl
",1.3154,0.543270889274,2.3950618187252197
"Cc1cc(C(F)(F)F)nc([C@@H]2COCCN2S(C)(=O)=O)n1
",1.1367200000000002,0.8255774954170001,3.3457082298130665
"CNC(=O)CCNc1nc(Cl)ncc1Cl
",1.3314,0.7985300131280001,2.43270535144932
"COc1ccc(C(=O)N(C)C[C@@H](O)C2CC2)cc1
",1.5381,0.868826807923,2.4717514639442406
"CCS(=O)(=O)[N-]c1ccc(N2CC[NH+](C)CC2)cc1C(=O)[O-]
",-1.2603,0.76891610479,4.795006434109833
"O=C(NCC1(c2ccccc2)CC1)C(=O)Nc1ccccc1Br
",3.2356,0.7961471026070001,2.0844318439797505
"COc1cc2c(cc1NC(=O)c1cccc(NC(N)=O)c1)oc1ccccc12
",4.3375,0.472546014424,2.050118313893432
"CC(C)N1CCOC[C@H]1c1[nH]cc(-c2cccc(F)c2)[nH+]1
",2.4166,0.943108553422,4.017186691351528
"Cc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)c(C)c1
",5.05258,0.538926405633,2.542490148804319
"COC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
",2.9955,0.592987664213,2.2759839731449047
"COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
",3.0798400000000004,0.649263391281,2.370323202707944
"CCN(C[C@H](C)C#N)C(=O)COc1ccc(-c2ccccc2)cc1Cl
",4.39398,0.707238908019,2.583133427975122
"NC(=O)c1c(F)cccc1N1CCC[C@H](CC(=O)[O-])C1
",0.281,0.877629154388,3.148482922254852
"CSc1nnc(S[C@@H]2CCN(c3ccccc3)C2=O)s1
",3.1576,0.7976448169329999,2.9924533490694176
"CCCN1C(=O)C(C)(C)COc2cc(NC(=O)C3CCC3)ccc21
",3.5868,0.894926062472,2.293975461332675
"CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCc1ccncc1)C(=O)C2
",1.8964,0.903572074146,4.066549681732002
"C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc([N+](=O)[O-])cc2F)C[C@@H](C)O1
",2.3515,0.649377152723,3.2145911135496767
"O=C(NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)c1ccccc1Cl
",5.1827,0.540274546375,2.0441555406581866
"O=[N+]([O-])c1ccccc1-n1nc(Br)nc1Br
",2.7005,0.615237458714,2.756115608215465
"C#CCN(C(=O)NCc1ccccc1C)[C@@H]1CCS(=O)(=O)C1
",1.32692,0.860644552854,2.9794708165046035
"CCC1CCC([NH2+]Cc2cccnc2N2CCOCC2)CC1
",1.9504,0.908991074322,3.2497671441690064
"O=c1c2ccccc2nnn1Cc1nc(CCc2ccccc2)no1
",2.008,0.557911277913,2.179732317257724
"COC(=O)c1sccc1C[NH+]1CCC(OC)CC1
",0.7284,0.834032389008,3.9449131635484767
"O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc2c(c1)OCO2
",3.6993,0.5400258323480001,2.081125489463661
"COC(=O)c1cccc(C(=O)Nc2cc(F)cc(Br)c2)n1
",3.0221,0.852398759078,2.0937165647292524
"O=C(Cc1c(F)cccc1F)NCC(C1CC1)C1CC1
",3.0597,0.841718321644,2.3279233478389902
"O=C([O-])[C@@H]1CN(C(=O)N2CCN3C(=O)NC[C@H]3C2)CCO1
",-2.7335,0.59404419162,3.921711381204375
"CCSc1ccccc1C(=O)N(Cc1ccsc1)C1CC1
",4.6649,0.6899400543440001,2.2881990050475562
"COc1ccc(OC)c(C(=O)CSc2cc(C)nc3ncnn23)c1
",2.42492,0.385872246492,2.4667916275194313
"N/C(=N/OCC(=O)Nc1cccc(Cl)c1)[C@H]1CCOC1
",1.6038,0.495260284327,2.8958293926265863
"CO[C@@H](C)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
",2.7552,0.7567587583290001,2.997354010146294
"O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc[nH]n1
",3.3882,0.493835528695,2.387824615684176
"O=C(COc1cccc(-c2nnco2)c1)N(C1CCCC1)C1CC1
",3.049,0.806145307948,2.4497780787152923
"COc1cccc([C@@H]2C[C@H]2C(=O)NCC(C2CC2)C2CC2)c1
",3.3511,0.8226030768800001,3.0490622160789935
"O=C(Nc1cccc(NC(=O)c2scnc2C2CC2)c1)c1ccccc1
",4.5251,0.669095879316,2.1488867202328907
"CN[C@@H](C#N)c1ccc(Cl)cc1Cl
",2.77748,0.817851780147,2.8962373264226913
"Cc1nn(C)c(C)c1CCN[C@H](Cc1ccncc1)C(F)(F)F
",2.7376400000000003,0.882954329668,3.0338296570800054
"CC(C)c1cc(C(=O)NNC(=O)c2ccccc2Br)on1
",2.6353,0.829359915248,2.263945477196096
"O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)c1cccc(Br)c1
",1.2627,0.8504797533409999,3.8636141684907317
"Cc1noc(C)c1C[NH+]1CCC[C@@H]1CS(N)(=O)=O
",-0.8727600000000001,0.782022684388,4.8726511350386055
"Cc1ccc(O)c(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1
",2.40222,0.630210534037,3.3629107484189653
"CC[NH+]1CCC(N[C@H](C)c2sc(CCOC)nc2C)CC1
",1.35822,0.8070149541830001,4.355507056410199
"C[NH+](CCn1cnnc1)Cc1c[nH]nc1-c1ccccc1
",0.3831,0.702491154304,4.266673986636889
"O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
",3.7159,0.549188833708,2.6374193283654623
"COCCn1nc(C(=O)N[C@H](C)c2cccc(Cl)c2)ccc1=O
",2.0341,0.880507550269,2.5316188054316537
"O=C(COc1ccc(F)cc1)Nc1sccc1C(=O)[O-]
",1.2682,0.910845485797,2.343183652534295
"N#Cc1ccc(N2CCN3C(=O)NC[C@H]3C2)cc1
",0.77208,0.804192044746,2.8614176093373085
"Cc1c(Cl)cccc1NC(=O)c1ccc(F)cc1Br
",4.80232,0.797451418149,1.7600282334653468
"CC1(C)CC(=O)C2=C(C1)NC(SCC(N)=O)=C(C#N)[C@@H]2c1ccc(Cl)cc1
",3.62368,0.7819583282870001,3.1512949371232857
"COC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc(Cl)cc2)c1
",3.908,0.781567089308,1.8556552690894392
"Cc1cccc(COc2ccc(CBr)cc2C(F)(F)F)n1
",4.88272,0.693840744367,2.25596484059132
"C[C@@H](C(=O)Nc1ccccc1-n1cnnn1)n1nnc(-c2ccccc2)n1
",1.5155,0.578004747384,2.7885330249677
"CC(C)c1ccc2nc(NC(=O)c3ccco3)sc2c1
",4.265,0.7502991839190001,2.0721749047031786
"CC[NH2+]C[C@@H]1CCCO[C@H]1c1cc(Br)cs1
",2.5616,0.906871942539,4.5899337578029815
"COCc1ccc([C@@H]2OCC[C@@H]2C[NH2+]C2CC2)cc1
",1.6364,0.852756397817,4.02984536614335
"CCCC(=O)NCC(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",2.3416,0.8344359077519999,3.1634737698933666
"O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1
",3.2758,0.8058572047689999,1.9651729556336548
"C#CCNC(=O)C[NH+](CC(=O)[O-])C(C)(C)C
",-2.8309,0.5198364511720001,4.906856424316472
"C[C@@H](C1CC[NH2+]CC1)[NH+]1CCCC1
",-0.973,0.578347112341,6.337714480847214
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC[C@H](COCc2ccccc2)C1
",3.2568,0.5832510371149999,2.6670062301729245
"CC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",3.1069,0.913844043201,2.5187245396359224
"O=C([O-])c1ccc([C@H]2CCC[NH+](CCN3CCCC3=O)C2)cc1
",-0.5652,0.823944490942,4.467162908879379
"O=C(COCC1CC1)N1CCN(C(=O)c2ccc(F)cc2F)CC1
",1.6758,0.827394213521,2.1011170749429446
"CC[NH+](CC)C[C@@H](C)NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",-0.6897,0.594036238835,6.5143674288091935
"CCn1nc(C)c(NC(=O)Nc2c(F)cccc2Br)c1C
",4.06544,0.840152003855,2.2706938228613196
"Cc1cccc(COn2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2=O)c1
",2.94602,0.518991919657,2.3021828124328683
"CC(C)Cc1cc(C(=O)N2CCC[C@@H]2C(N)=O)[nH]n1
",0.6981,0.852650822297,3.006841363556301
"CCn1nc(C)c(NCc2cnc(-c3ccccn3)s2)c1C
",3.65044,0.7602703670659999,2.523151928615329
"O=C([O-])c1csc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
",0.6969,0.753497532119,2.624998720232892
"CCOc1ccc2cc(C(=O)N3CCC(NC(N)=O)CC3)[nH]c2c1
",1.8395,0.8024372975830001,2.274095926161964
"C[C@@H](C[C@H]1CCCCC[NH2+]1)N[C@@H](C)c1cccc(F)c1
",2.7609,0.847554604888,4.191628010104649
"COc1ccc(N2CCN(C(=O)[C@@H](C)NC(N)=O)CC2)cc1F
",0.5397,0.862619323301,2.4954648219151707
"CCNC(=O)[C@@H](C)Oc1cccc(Cl)c1
",2.2434,0.8590033317010001,2.166995289160424
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC12CC3CC(CC(C3)C1)C2
",4.5327199999999985,0.825444380194,3.5235688800827636
"C[C@@H](O)C[NH+]1CCCC[C@@H]1[C@@H]1CCCCC1=O
",0.5639,0.77147295169,4.9986740878442735
"Cc1cnc(CSc2ccc(C#N)cc2Cl)o1
",3.8004,0.7673870323649999,2.5936358126097865
"COc1ccc(CNC(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)cc1
",0.5782,0.7180589168449999,3.6978925578863056
"CC[C@@H](CSC)N(C)Cc1nnnn1C1CC1
",1.5814,0.7467189621220001,3.4426027133163797
"Cn1c(COc2ccc(F)cc2)cc(=O)n(C)c1=O
",0.8021,0.837109553388,2.0601436180807315
"CCOC(=O)COc1ccc(OCC)cc1
",2.0272,0.6967543233679999,1.5044069368867934
"O=C(C1CC=CC1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1
",3.7564,0.783491744876,2.8074496343893336
"COc1ccc(C)cc1[C@@H](C)NC(=O)N(C)Cc1cccs1
",3.96772,0.87484760356,2.5427722036420537
"C[NH+](CCC(=O)Nc1sccc1C#N)CC(=O)[O-]
",-1.78702,0.6752750285410001,4.397197617790393
"O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1N1CCOCC1
",3.9566,0.288278791455,2.8927728014461778
"O=C(CCN1C(=O)CCC1=O)Nc1cc(Cl)cc2cccnc12
",2.3658,0.872887760527,2.229275394275609
"CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(Cl)cc2)C1
",4.3808,0.719864977346,3.6676328364333
"O[C@H]1CCC[C@@H](C[NH2+]Cc2c(Cl)cccc2N2CCCC2)C1
",2.5547,0.8722142848819999,3.824549421413981
"CC(=O)Nc1ccc(OCC(=O)c2ccccc2)cc1
",2.9067,0.841896315326,1.4985068885088475
"C[NH2+][C@H](C)c1cc(F)ccc1OCCn1ccnc1
",1.3554,0.865053472838,3.4941366298284913
"Cc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccc(N5CCCC5)cc43)CC2)c1
",2.89982,0.6933285204590001,2.30842062667932
"CCCNc1cc(C(C)C)[nH+]c([C@@H]2C[NH+](C)CCN2C)n1
",0.3422,0.841626503844,5.349566418744276
"CC(C)Cn1nnnc1SCC(=O)c1ccc(Cl)s1
",3.019,0.598806430224,2.474753733074589
"C1=[NH+]c2ccccc2CN1c1ccccc1
",1.4472,0.7595778279340001,3.182533090732948
"CC(C)[C@@H](C)NC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1
",1.3431,0.749587835384,4.502810990070087
"CCN(CC)c1ccc([C@H]2Nc3c(C(=O)N4CCCC4)cccc3[C@H]3C=CC[C@@H]32)cc1
",5.5953,0.630149369757,3.4609498454411147
"CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3cnn(C[C@H]4CCCO4)c3)cc2C1
",4.5269,0.801900330724,3.364425321519793
"Cc1csc2[nH+]c(CN3CCNC[C@@H]3C#N)cc(=O)n12
",-0.2191,0.857269531801,4.600120890602295
"O=C(NCC1CC1)[C@@H]1CCC[NH+](CC(=O)N2CCCC2)C1
",-0.5701,0.742722978562,4.1181522808132405
"CCN1C(=O)C[C@@H](C(=O)[O-])[C@H]1c1ccccc1C1CC1
",1.2234,0.8377272089219999,3.4945491410871945
"Cc1cc(C)nc([C@H](C#N)C(=O)/C=C/c2ccc(C)c(Cl)c2)n1
",3.94494,0.7711607322669999,3.0812428438931923
"CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
",4.4775,0.476933344543,2.9286823569408504
"O=C(NCc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
",2.9938,0.58908501401,2.1007005872126463
"C[C@@H](Sc1nnc(-c2cccs2)n1N)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
",4.7999,0.413359889799,2.8882325603830186
"Nc1ccc(Br)cc1S[C@H]1CCC[C@@H]1O
",3.0368,0.813056558457,3.3805427681959777
"C[NH2+]C1CCC(N(C)C(=O)COC)CC1
",-0.4044,0.7190255854250001,3.5609811488226777
"CN[C@](C)(C#N)C[C@@H](C)SC[C@@H](C)CO
",1.62828,0.7037216205410001,4.069739260642634
"Cc1ccc2c(c1)=C[C@H](CN(Cc1ccco1)S(C)(=O)=O)C(=O)[NH+]=2
",-1.31308,0.769014843987,4.1216947727279765
"COCCC(=O)N1[C@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2
",1.3487,0.862831183191,3.9359652418090154
"COc1ccc(CC[NH2+][C@@H](C)[C@@H](C)C(=O)[O-])cc1
",-0.4244,0.74228687926,4.066042029858073
"O=C(Nc1cc(F)ccc1F)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
",3.2352,0.8239107551989999,3.8765990651130484
"CC(C)=C[C@H]1[C@@H](C(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)C1(C)C
",3.4737,0.742475825202,3.3989007346587155
"Brc1cccnc1SCc1ncn(-c2ccccc2)n1
",3.7171,0.655973816531,2.441442522901216
"COc1ccc(OC)c(CN(C)C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)c1
",4.0309,0.768038980417,3.06802003230432
"Cc1ccccc1Nc1nc(C[NH+]2CCC(N(C)S(C)(=O)=O)CC2)cs1
",1.63382,0.786952585358,3.5314918709178222
"O=C1NC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)Oc2ccccc21
",2.5675,0.744139802745,3.051454327282213
"CCOC(=O)[C@H](C)NC(=O)C1(c2ccc(F)cc2F)CCOCC1
",2.0808,0.836653124946,2.915058951832453
"CC[C@]1(C)CC(=O)NC(=O)[C@@H]1c1ccccc1F
",2.3721,0.818395141586,3.380394620124948
"Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc(F)cc3)c2C)cc1
",4.24806,0.7423299256329999,1.8282114559568632
"CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3F)C2)c1
",4.5788,0.569633224971,2.7795292258258613
"CCc1nc(CS(=O)(=O)Cc2noc(-c3cccs3)n2)cs1
",2.932,0.66957724439,2.78354093960434
"COc1ccccc1CSCc1nnc(-c2ccccc2F)o1
",4.3177,0.645597581331,2.143027717864765
"CCc1nsc(NC[C@@H]2CC[C@H](C(=O)N(C)C)O2)n1
",1.1482,0.8893793091680001,3.6884142221929617
"C[C@H]1CC[C@](C#N)([C@H](O)C(=O)[O-])C1
",-0.57282,0.644708960128,4.792198380535327
"C[C@H]([NH2+][C@@H]1CCN(c2ccccn2)C1)c1ccc(F)cn1
",1.519,0.935938937901,3.970424374129761
"CCC[C@@H]([NH2+][C@H](c1cccc(F)c1)c1ccccn1)C1CC1
",3.4522,0.8157351324519999,3.8489945450403553
"COCCn1ccc2ccc(NC(=O)c3n[nH]c4ccccc34)cc21
",3.4163,0.575378554752,2.2401260517720067
"Cc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1
",3.05702,0.849193753262,1.6582210585493318
"Cc1ccc([N+](=O)[O-])c(NCc2ccc(C(=O)[O-])cc2)c1
",1.87882,0.672311959135,2.3183632490793844
"CC(C)(C)CC(=O)NNC(=O)[C@@H]1COc2ccc(F)cc2C1
",1.9604,0.825340272817,2.8403933511830384
"C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@@H](C(=O)[O-])[C@@](C)(O)[C@@](C)(O)[C@@]1(C)O
",1.0805,0.526302336589,4.8683018997776335
"CCCN1C(=O)[C@@](O)(CC(=O)c2cc(OC)ccc2OC)c2cc(Br)ccc21
",3.6835,0.636627854015,2.795648277919684
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl
",5.3586,0.57650445315,2.2857060803623845
"N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3Cl)CC2)cc1
",1.84428,0.660720255818,2.7844317968935144
"Cc1ccc([C@H](C)NC(=O)c2c(F)cccc2F)cc1F
",3.90332,0.883114764127,2.3279199707037552
"Cc1ccccc1[C@H](C)NC(=O)C[NH+]1C[C@H](O)[C@H](O)C1
",-1.20748,0.589334299214,4.497133563632918
"CC(C)CNC(=O)CNC(=O)[C@@H](c1ccccc1)N1CCCCC1=O
",1.6286,0.795031070364,2.6314030983047942
"Cc1ccc([C@H](C)NC(=O)c2c(F)cccc2F)cc1C
",4.07264,0.8727986119850001,2.2788972986389755
"C[NH+](Cc1ccccc1)CC1CCN(S(=O)(=O)N2CCCCCC2)CC1
",1.5341,0.8212008434579999,3.4523700988445576
"Cc1cccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c1
",0.81752,0.795153231444,3.1663396765738474
"C#C[C@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1)C1CC1
",1.8888,0.633014657992,3.3291985516981004
"COc1cc([C@@H]2CC(=O)C3=C(C)NN(c4nc5ccccc5[nH]4)[C@H]3C2)cc(OC)c1OC
",3.7026,0.615310780416,3.546764460257988
"COc1ccc(F)cc1NC(=O)NCCCNC(C)=O
",1.482,0.6986476363490001,1.8400377534333965
"Cc1n[nH]c2ncc(NC(=O)N[C@@H]3CCC[C@H](C(=O)NC(C)C)C3)cc12
",2.47122,0.671944994735,3.3136188769258688
"CC(C)(F)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1
",2.5573,0.901003358197,3.2713529597870212
"CC1(C)COC(=O)[C@@H]1OC(=O)CCc1cnn(-c2ccccc2)c1
",2.2997,0.7890609179100001,2.9787010332804176
"COc1ccc(-n2c(-c3ccc(OC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C
",3.32162,0.38750515287,2.6535084246652443
"Cc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1Cl
",3.84802,0.734708693387,2.252265734512296
"CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)N2CCCCC2)N1
",4.1175,0.765703186898,2.540357005407412
"C[C@H]1C[NH+](CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)C[C@@H](C)S1
",0.8926,0.667576797032,4.589834857120243
"COc1cc(C=O)ccc1OCc1cccc(F)c1
",3.2258,0.762140123845,1.7458309948065711
"COCc1cccc(C(=O)N[C@@H](C)C(C)C)c1
",2.6073,0.849164300791,2.2398358734957
"C[C@H](NCc1nccn1C(F)F)c1ccc(-c2ccc(F)cc2)cc1
",4.9351,0.656779059719,2.6805185541165866
"O=C(c1cc(Br)ccc1Cl)N1CCC(Cn2cc[nH+]c2)CC1
",3.2705,0.7882306660780001,3.17270137916478
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@H]1CCc2c(O)cccc21
",4.0603,0.8482264903389999,3.1434010671262747
"O=C(Cc1cccs1)N1CCC2(CC1)N=C(c1ccccc1)C(c1ccccc1)=N2
",4.6015,0.589179904902,2.9697930068554736
"C[C@@H](Cc1cccs1)NC(=O)NCc1ccc(-n2cccn2)cc1
",3.3642,0.7089951063140001,2.6373064243599256
"C#CCNC(=O)CNC(=O)c1ccoc1C
",0.06722,0.724451907861,2.384840433390289
"C[C@H](C(=O)Nc1ccc(F)cc1F)[S@](=O)Cc1ccc(F)c(F)c1
",3.5189,0.811547730774,3.0407898075663566
"Cc1cccc(C[NH+]2CCCC[C@@H]2c2n[nH]cc2-c2cc(C)no2)c1
",2.9916400000000003,0.761504894752,4.5071596963469664
"CCN1c2cc(C)ccc2-n2cccc2C12CCN(S(=O)(=O)c1ccc(OC)c(OC)c1)CC2
",4.32282,0.520489729525,3.1716476248808374
"Cc1c(CCC(=O)NCCCC(=O)[O-])c(=O)oc2cc3c(cc12)CCC(C)(C)O3
",1.7839200000000002,0.564619476453,3.019556459982764
"O=C(NC[C@@H](O)c1ccc(F)cc1)[C@H]1CCCO1
",1.1543,0.856756846216,2.753665670083393
"CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1
",2.6837,0.755450441578,3.092193633466225
"COc1cc(-c2cc(C)no2)ccc1S(=O)(=O)N1CCN(C2CCCCC2)CC1
",3.29762,0.727395419296,2.4005055146630223
"CNC(=O)c1cc(NC(=O)N[C@H](c2ccccc2)C2CC2)ccc1Cl
",3.9724,0.731021274657,2.4448657356674293
"C/C(N)=C(/C#N)C(=O)CSc1nnc2c(Cl)cc(Cl)cn12
",2.45358,0.520477927191,2.877796656869417
"O=C(NCc1cccnc1OC1CCCC1)C(=O)Nc1ccc2ncccc2c1
",3.2061,0.642924830725,2.3045203061366117
"O=C(CCC(=O)N1CCOCC1)OCc1ncc(-c2ccc(F)cc2)o1
",2.1629,0.7351637111329999,2.2536577971559684
"Cc1ccc(-c2n[nH]cc2CN[C@H]2CC[C@H]([NH+](C)C)C2)o1
",1.13332,0.783233319239,4.618219973120931
"CC(=O)N[C@H](C(=O)NC[C@H](C)Oc1ccccc1)C(C)C
",1.7308,0.810191985195,2.6513224427565607
"C[C@@H]([NH3+])C1CCS(=O)(=O)CC1
",-0.5584,0.608780789451,4.0381935928929815
"CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
",4.5268,0.532358325022,4.065843836924282
"C[C@@](NC(=O)CSc1ccc(Cl)cc1)(C(=O)[O-])C1CC1
",1.4669,0.8156255166949999,3.0841496355415665
"Cn1ccc(C(=O)N2C[C@@H](C[NH+]3CCCCCC3)[C@@H](CO)C2)cc1=O
",-0.4753,0.802842229932,4.392433211833986
"CC(C)N(CC(N)=O)C(=O)c1cccn1CC(=O)[O-]
",-1.4261,0.720246583631,3.037706789678364
"Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1cccc(C(N)=O)c1
",2.8083400000000003,0.884684827692,2.307801085651434
"C[C@@H](NC(=O)NCc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1
",1.6656,0.7219712019869999,2.5586836886278235
"Clc1ccc(-c2nc(CN3CCN(c4nccs4)CC3)cs2)cc1
",4.2422,0.653781108576,2.211434537467809
"CC[NH+]1CCC[C@@H]1CNCc1c(C)nn(Cc2ccccc2)c1C
",1.70504,0.8181524576479999,3.9986869827657374
"O=C(Cn1ccc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
",3.6435,0.6999203240199999,1.984288960096558
"COc1cccc(CO[C@H](C)C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)c1
",3.3839,0.798104017188,3.097298537243173
"Cc1ccc(C)c(N2C[C@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCCC3)c1
",3.38234,0.489370404929,3.3536351056318745
"Cc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C)c1
",3.63036,0.457541304734,2.2855306215857394
"O=C(Cc1ccc(F)cc1F)Nc1sccc1C(=O)[O-]
",1.571,0.9392386164,2.563486704482345
"C[C@H]1CCC[C@H](N(C)C(=O)CN2CCN(c3cccc[nH+]3)CC2)C1
",1.6598,0.8494556904260001,3.95038196604333
"CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccccc3[N+](=O)[O-])c2C)C1
",3.12854,0.473710375557,3.5405233914498613
"CC(C)NC(=O)Nc1ccc(C(=O)OCC2CC2)cc1
",2.7833,0.80769206619,1.8225336974893391
"O=C(CN1CCC[C@H]([NH+]2CCCC2)C1)NNC(=O)C1CC1
",-1.3131,0.595992525973,4.108185922120758
"CSC[C@H](C)N(C)C(=O)NCCc1c(C)[nH]c2ccccc12
",3.41172,0.8396596091449999,2.9935303373116646
"C[C@@H]1C[C@H]1NC(=O)c1ccc(Oc2cccnc2)cc1
",3.0121,0.917108992886,2.5792116217644114
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccnc1Cl
",1.8695,0.6397464972,3.6302379821202435
"CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1cccc(Cl)c1
",3.0075,0.554653186328,3.3311920173163165
"CC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)C1
",3.327,0.799054282251,2.921505477664564
"N#Cc1ccc(-c2noc(CCCn3nnc(-c4ccccc4)n3)n2)nc1
",2.28958,0.515682876979,2.5183990387611
"Cc1nc([C@H](C)N(C)C(=O)Cc2c(F)cccc2Cl)c(C)s1
",4.31454,0.795876287655,2.9613492442729985
"Cc1cccc(C2(Cc3nccs3)C[NH2+]C2)c1
",1.50902,0.880823144134,3.450074117162377
"C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nc3ccc(Cl)cc3s1)C2=O
",3.3889,0.7490799885680001,3.5371861951627417
"O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(O)c1
",0.887,0.858988631557,3.1443204631218435
"NC(=O)C[NH+]1CCC[C@@H](C(=O)NCc2cc3ccc(F)cc3[nH]c2=O)C1
",-0.9364,0.579102800804,4.098403703058641
"C[S@@](=O)Cc1cc(Oc2ccccc2)nc(-c2ccncc2)n1
",3.2094,0.709582341082,2.900674990850712
"CS(=O)(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
",2.3338,0.655482396761,3.0721334705757486
"C/C(Nc1ccc(C)cc1)=C1\N=C(c2ccccc2)OC1=O
",3.64202,0.675587617378,2.241268412131813
"O=C(Nc1ccc(COC2CCCC2)cc1)N1CCCC[C@@H]1c1[nH]cc[nH+]1
",4.0471,0.8042349922290001,3.5225653789112257
"C=CCNc1ncnc(Nc2ccccc2F)c1[N+](=O)[O-]
",2.8654,0.478642682343,2.3770425774073978
"Cc1cc(OC(F)F)c(C(=O)N(C)CCCS(C)(=O)=O)s1
",2.16462,0.764893675713,2.7145501938587437
"C=CCCC(=O)Nc1cccc(N(C)C(C)=O)c1
",2.574,0.8097970110430001,2.120362364767425
"CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(C)c(C)n23)n(C)c1=O
",2.08376,0.557671102274,2.561569034425741
"Cn1nccc1C[NH2+][C@H]1CSc2ccccc21
",1.3305,0.896222496801,4.05206226814453
"CCN(C(=O)c1cnc2c(O)cccn2c1=O)[C@H]1CCS(=O)(=O)C1
",0.0493,0.860022983065,3.1576834273569307
"O=C(c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)N1CCN(c2ncccn2)CC1
",1.8299,0.6820502984639999,2.4182720649385487
"COc1cc(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c([N+](=O)[O-])cc1OC
",2.778,0.5486880345049999,2.02677348328764
"COc1ncnc(N)c1CN1CCC(C(=O)N2CCc3ccccc32)CC1
",1.8687,0.893725898795,2.4309809914238207
"CNC(=O)CN1CCCc2ccccc21
",1.1852,0.794076449083,1.902602170682272
"CCCS(=O)(=O)N1CCC(Cn2cnc3ccccc32)CC1
",2.4881,0.8491426165639999,2.27100907147247
"CC/C(=C\c1ccccc1OC(F)F)C[NH3+]
",2.3233,0.825730164945,3.042683790033648
"Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2CO)c1
",1.84194,0.762872079513,1.9393258005457028
"C[C@@H](Cc1ccsc1)N(C)C(=O)c1ccc(CNS(C)(=O)=O)o1
",2.0935,0.827162686368,3.078921964772314
"CCOC(=O)[C@@H]1C(C)=NC(CCC(=O)Nc2ccccc2C)=C1C
",3.64152,0.789415146965,2.9755288819023837
"CC(C)(C)c1nnc(SCC(=O)Nc2nc3ccccc3s2)o1
",3.7076,0.70377746285,2.3400211930921766
"O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(F)c1
",1.7707,0.868607456398,1.7848939385281088
"COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(O)c3)n2C)cc1
",2.8509,0.604660140385,2.0716668209788818
"O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1
",2.5071,0.5792787364509999,3.39451828512722
"COc1ccc(COC[C@H](O)CN2CCN(C(C)=O)CC2)cc1
",0.7368,0.81571540308,2.3921626072068007
"Cc1cc(NCCNC(=O)C[NH+]2CCC[C@@H]2C)n2ncnc2n1
",-0.97198,0.626233666656,4.455714657131129
"CC(=O)N(C)c1nc(/C=C/c2nc3c(ccc4ccccc43)s2)cs1
",5.0591,0.488991887463,2.750187774638181
"NC(=O)c1cccc(C[NH2+][C@@H]2CCc3c(O)cccc32)c1
",1.242,0.798358861431,3.583423614428451
"Cc1cc(N)n(-c2ccc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)cc2)n1
",3.50762,0.66828637224,2.4266497222626526
"O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccccc1
",4.8196,0.5828479966879999,3.202123261162141
"C[C@H](Sc1ncccn1)C(=O)Nc1cccc(S(N)(=O)=O)c1
",1.2433,0.6333720427139999,2.560735885861476
"CCn1nc(C)c([C@@H](C)[NH2+]C[C@H]2CCCN(c3ncccn3)C2)c1C
",1.85084,0.8750938326629999,3.990218043903325
"Cc1ccc([C@@H]2CNC(=S)S2)cc1
",2.65742,0.711529422009,3.172411427996792
"CC(=O)c1cccc(NC(=S)NC(=O)/C=C\c2ccco2)c1
",3.0086,0.510097575404,2.191250156194201
"C[C@@H](NC(=O)N1CCC[C@H]1c1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1
",4.5602,0.788782143677,2.880302506832788
"Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccccc1[N-]S(C)(=O)=O
",2.27724,0.6939180711380001,3.175149346453405
"CC(C)C(=O)Nc1ccc(CNC(=O)N(C)[C@H]2CCC[C@H](C)C2)cc1
",4.0012,0.8171821995209999,2.860616451741661
"O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1=O)N1CCSCC1
",1.8285,0.898954132043,3.0464828438931937
"C[C@@H](NC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)Nc1ccc(Br)cc1
",2.2888,0.656598230157,3.986358727332546
"CCN(CC)C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
",2.3974,0.65633657775,2.2998598336135547
"O=C(Nc1noc2ccccc12)c1ccc(Br)o1
",3.4356,0.770841205984,2.253974597589549
"COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1-c1cccs1
",4.064,0.6536476617620001,2.2250540709583437
"Cc1cc(C)cc(N2CC[C@@H](C(=O)NNC(=O)NC(C)C)C2=O)c1
",1.39514,0.583131487417,2.9154175317141107
"Cn1nc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c2c1CCCC2
",3.2701,0.749058744425,2.9804954185838977
"CS[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc3[nH]ncc3c2)C1
",1.9017,0.759062222164,3.3293352043810134
"CCC1([C@H](Cl)c2ccc(OC)c(OC)c2)CCCC1
",4.9541,0.681054271462,3.0064222611782734
"CCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(OC)cc34)CC2)cc1
",4.3072,0.667857845204,2.1492481215857406
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3Cl)CC2)cc1C
",4.1009400000000005,0.655969291514,2.037727071289881
"Cc1ccc([C@@H]2[C@H](C(=O)NC[C@H](O)C[NH+](C)C)OCC(=O)N2C)cc1
",-1.48508,0.618506679528,4.312022310142057
"c1ccc(C[C@H]2CCC[NH2+]C2)cc1
",1.2025,0.70565252887,3.6526303948926806
"CS(=O)(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1
",2.8237,0.774697768298,1.9166496599162863
"Cc1nc(-c2cc(C#N)c(Cl)nc2C)cs1
",3.34702,0.7150397387909999,2.6235481256979813
"COC(=O)C(C)(C)CO[C@H]1CCC[C@H](OC)C1
",2.1598,0.6975078453910001,3.3450538709841684
"O=C(Nc1ccc(F)c(F)c1F)N1CCC(OCc2ccc(F)cc2)CC1
",4.4561,0.599755869952,2.1827427634574548
"O=S(=O)(c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1
",2.6887,0.779884915902,2.9363132585297316
"CCSCc1ccnc(NCc2cnc(-c3ccsc3)s2)c1
",5.1318,0.617448123666,2.724605960737053
"Fc1ccccc1C[C@@H]1CCC[NH2+]1
",1.094,0.710706176933,4.0053116468391154
"O=C(CC[C@@H]1Cc2ccccc2NC1=O)N[C@@H]1c2ccccc2C[C@H]1O
",2.3521,0.7927495875849999,3.319595631302378
"C[C@@H](O)C[C@@H]1CCC[NH+]1Cc1ccc(Cl)c(C(F)(F)F)c1
",2.677,0.8715103686869999,4.643874053768863
"CCC(CC)n1nccc1C(=O)N1CCc2c(sc(N)c2C#N)C1
",2.95808,0.915455039887,2.9860144343000066
"CCOC(=O)c1ccc(N(C)Cc2ccc(F)c(F)c2)nc1
",3.1729,0.784436352464,2.091659296657124
"CC1(C)CC2=NC(=O)[C@H](C(=O)[O-])C=C2CS1
",0.1756,0.626337694035,4.7466361616523045
"C[C@H]1C[C@@H](NC(=O)C(=O)Nc2cccc(F)c2)CC[NH+]1Cc1ccccc1
",1.5164,0.7216542778720001,3.946125310469944
"COc1ccc([C@H](O)c2cccc(F)c2)cc1OC
",2.9246,0.912280331604,2.2009862669837883
"Cn1nccc1CNC(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O
",0.7026,0.70707324227,2.791242648732569
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
",3.2014,0.616634959859,2.6463426427685324
"O=C(CSc1n[nH]c(N/N=C/c2cccc(O)c2)n1)Nc1cccc2c1C(=O)c1ccccc1C2=O
",3.4625,0.148129401,2.6802877307650768
"CC[C@@H](C(=O)N1CCC[C@@H]1c1nc(C2CC2)no1)c1ccccc1
",3.8043,0.813077294358,3.061444842297512
"COc1ccccc1OCC(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
",2.5947,0.7702850406470001,3.9164236450599135
"CCOc1ccc2[nH]c(C(=O)N3CCC(OCc4ccccc4)CC3)cc2c1
",4.388,0.662765766719,2.1501523851879902
"CCCCCC(=O)N(CC)CC(C)(C)O
",2.1861,0.663306552334,2.3181212844843917
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC1CC1
",2.6943200000000003,0.8921881957469999,2.241389050753225
"Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cnn1-c1ccccc1
",3.11992,0.588895424072,2.187748265936614
"COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",1.5757,0.450556369181,4.44947273707251
"CC[NH+](C1CCCCC1)[C@H]1CCC(C)(C)[C@@H]1NC
",2.0005,0.787315245375,5.006576337061402
"O=C(C1CCOCC1)N1CC[C@]2(CCCN(C3CCCCC3)C2=O)C1
",2.5868,0.768675140797,3.444811224169205
"CNC(=O)[C@H]1CCCN1C(=O)CSc1ccc(OC)cc1
",1.5243,0.846026744135,2.424388673098596
"CC(C)n1nnnc1-c1cccc(C(=O)NCc2ccc(Cl)cc2)c1
",3.5044,0.7425961550169999,2.0761918645623414
"C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1
",3.1875,0.745237657183,2.7950626134965475
"CN(C)C(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)C)C2)cc1
",1.3288,0.8487029653229999,2.4414509044951758
"Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C
",1.14044,0.620243502884,2.4155764934958395
"CC[C@H](Br)C(=O)Nc1ccccc1C
",3.10702,0.8164396896349999,2.226313616125667
"CS[C@H]1CCC[C@H]1NC(=O)N1CC[NH+](C)C[C@H]1C(C)C
",0.835,0.8230065197740001,5.096586430765784
"Cc1ccccc1C(=O)N[C@H](C(=O)Nc1nc(-c2ccc[nH]2)cs1)C(C)C
",3.83972,0.586276576304,2.764627008465883
"CC(C)NC(=O)C(=O)NCC1(c2ccc(F)cc2)CC1
",1.4981,0.8279317001469999,2.2171645133401547
"O=C(NC1CCC(O)CC1)c1ccc(C(F)(F)F)cc1
",2.7387,0.8738812968590001,1.9294436275592692
"CN(Cc1ccc(C(=O)[O-])cc1)c1ccccc1N
",1.2687,0.844906507909,2.3534300755999897
"CC(C)COC[C@H](C)[NH2+][C@@H](C)c1cccc(F)c1
",2.5112,0.793596285557,3.902699800658701
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1ccc2[nH]c(=S)oc2c1
",3.20173,0.702098630081,3.1174393714128734
"CC[NH2+][C@@H]1CC[NH+](Cc2cc(C)c(F)c(C)c2)[C@H](C)[C@@H]1C
",1.20764,0.842986465214,5.558744598095807
"CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
",1.7633,0.8747822543780001,1.9217815589091332
"CCSCC[C@@H](C)N(C)C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1
",3.5904,0.673528203926,3.3054105688487008
"Cc1ccc([C@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
",3.15156,0.839905549048,3.9248668260243615
"C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccc(OCC(=O)[O-])cc1
",1.0917,0.6329243501190001,3.6774500318015866
"O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCO2
",1.1767,0.575433701111,3.6829008774510825
"COCCCn1ccc(NC(=O)C(=O)N[C@@H]2CCCCc3ccccc32)n1
",2.442,0.46447921189,2.8221266658934745
"Cc1c(C(=O)N2CCC[C@@H](c3nccs3)C2)cnn1-c1ccncc1
",3.05202,0.717540062279,2.9509608402888365
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C2[C@H]3CCCC[C@@H]23)n1
",2.96226,0.932431170392,3.4524255974124465
"Cc1ccc(NC(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1Cl
",4.51122,0.6261381908420001,1.9059661216781816
"Nc1nc(C[NH+]2CCCCCCC2)nc2ccccc12
",1.561,0.8792902476209999,3.4547979335922205
"O=C1[C@H]2N=C(c3ccccc3)O[C@@H]2C[C@H](CCO)N1Cc1ccccc1
",2.3841,0.901051891372,3.5221710564035917
"Cc1cc(CN(C)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])no1
",2.82112,0.576784947679,2.668187599813006
"CC[C@H](C)NC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccncc1
",2.8632,0.63945047188,2.796830684748276
"CCS[C@H]1CCCC[C@H]1NC(=O)N[C@H](C)C(=O)N[C@H](C)CC
",2.6531,0.669897779242,3.5947479785750898
"C[C@H]1CN(C(=O)c2cc[nH]c(=O)c2)[C@@H](C)CN1C(=O)OC(C)(C)C
",1.8448,0.854457693566,3.3000254547557057
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc(-c2ccccc2)cs1
",4.7128,0.6715623866930001,2.80534651301792
"Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccccc4)c(C)nc32)cc1
",4.90318,0.468725775725,2.209697060245753
"O=C(NCCCc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",2.2092,0.717668169992,1.9906404292780489
"CC1(C)CCN1C(=O)c1nn(-c2ccccc2F)c2c1CCC2
",3.1246,0.842927918117,2.5983669919087458
"O=C(NCCO)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",-0.3021,0.597285700332,3.9363408822259154
"CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C1=COCCO1)n2CC(=O)OC
",1.368,0.6980631237880001,2.7720792097064813
"Cc1ccc(-n2nnnc2NCCC(=O)Nc2ccc(Br)cc2)cc1
",3.17392,0.653513337324,2.113468543868951
"N#C[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1F
",3.08378,0.924674259838,2.9596717334436637
"C[C@H]1Cc2ccccc2[C@@H]1NC(=O)NCCn1cccc1
",2.7208,0.885870070264,3.2082934787955857
"Cc1ccc(C(=O)[C@@H](C)Br)cc1Cl
",3.61452,0.571996024162,2.4691876173082736
"CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccnc1N1CCCCC1
",3.2363,0.8067340993269999,2.122791705580539
"COc1ccc(CN([C@H](C)C2CC2)S(=O)(=O)c2cccs2)cc1
",3.7461,0.741072479308,2.6912260169701163
"Cc1c(Cl)cccc1NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1
",3.66782,0.498966728742,3.169828632028044
"C[C@@H]1CCOCCN1C(=O)NCCc1cc(Br)ccc1F
",2.9511,0.893383216418,2.74338293646235
"CCc1noc(CC)c1CNC(=O)N1CCC[C@H]1Cc1ccccc1
",3.7161,0.8465218434020001,2.9653677686344637
"COc1ccccc1C[NH2+]C[C@H](c1cccs1)N1CCCC1
",2.6572,0.847334200586,3.3751206292895475
"C[C@H]1Cc2ccccc2N(CCCS)C1
",3.0051,0.7599267999060001,2.8410812702241715
"Cc1ccccc1O[C@@H](C)CNc1ccc([N+](=O)[O-])nc1
",3.17762,0.642497522444,2.733864292394553
"CC[NH+](CCNC(=O)C(=O)Nc1cccc(F)c1C)C1CC1
",0.25602,0.6759692612970001,3.7486941204138073
"O=C(CN[C@@H](c1ccccc1)C(F)(F)F)N[C@@H]1CCc2c(O)cccc21
",3.3889,0.747260434341,3.1216220381482085
"O=S(=O)(NC[C@H]1CCOC1)c1ccc(Cl)c(C(F)(F)F)c1
",2.6736,0.910492763278,2.7418495253596262
"O=C([O-])c1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1
",-0.5767,0.8316832614059999,2.9467277540888457
"CCC[NH2+][C@@H]1[C@H](SC2COC2)CCCC1(C)C
",2.0391,0.820303284455,4.9533444566242455
"COc1ncccc1C(=O)N[C@H]1CCC[NH+](Cc2ccccn2)C1
",0.4625,0.85462896305,3.9939642116238363
"Cc1ccsc1-c1cccc(NC(=O)C(=O)NCC[NH+]2CCCCC2)c1
",1.84702,0.7062975181100001,3.4123814894636606
"CC[C@H](c1ccc(F)cc1)S(=O)(=O)Cc1nc(C)cs1
",3.65672,0.8235979649259999,3.05853578938772
"COC(=O)c1cccc(-c2cccc(C#N)n2)n1
",1.80188,0.7519553023829999,2.29890411377472
"Cc1c(Cl)cccc1NNC(=O)NCc1[nH+]ccn1CC(C)C
",2.74632,0.7058975756720001,3.46053736912768
"C[NH2+][C@@H](C)c1cccn1Cc1ccc(OC)c(F)c1
",1.9383,0.882827980062,3.4212033932537462
"O=C(C[S@@](=O)Cc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCO2
",2.5809,0.895202892678,2.7753763726469334
"CN(C(=O)c1csc(-c2cccs2)n1)[C@@H]1CCC[NH+](CCc2ccccc2)C1
",3.2336,0.664362964807,4.027571683467749
"CCC(=O)N1CCC([NH2+]C[C@@H]2CCC[NH+](C(C)C)C2)CC1
",-0.3459,0.741604753916,5.185360664124845
"Cc1cc(C)c2c(n1)nn1c(N3CCN(c4cccc[nH+]4)CC3)cc(C)nc21
",2.34346,0.539477094413,3.472869083124202
"CC(C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CCCCCC2
",2.77358,0.8809289737379999,2.8935915452487606
"COCCCNC(=O)CSc1nc2ccccc2c2nc3ccccc3n12
",3.2805,0.297602036204,2.1774852607669395
"O=C([O-])Cc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1
",1.9227,0.90387995655,2.0932316256472934
"CC(C)COc1ccc(CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1
",1.5862,0.7154949708399999,3.662281751397496
"O=C(O[C@@H]1CCOC1)c1ccc2c(c1)OCO2
",1.361,0.73342787743,2.6077118066060687
"CCCCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
",3.6606,0.82811918145,1.7531305435090907
"C[C@@H]1CN(Cc2cccc(C(=O)[O-])c2)CCN1C(=O)OC(C)(C)C
",1.4913,0.846000518459,2.963446644140145
"C[NH+](Cc1cn[nH]c1-c1ccc(F)cc1)Cc1cccn1-c1cccnc1
",2.6164,0.552331165461,3.701097971413661
"CC(C)[C@@](C)(O)CNC(=O)C(=O)N1CC[C@@H](C)c2ccccc21
",2.05,0.841992798626,3.5158982348437386
"Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)nn3)C2)cc1
",2.92932,0.906775856795,2.520425813054832
"O=C(NNC(=S)Nc1cccc(Cl)c1)c1cncc(Br)c1
",3.1289,0.540136774587,2.1246412736264317
"COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC(=O)N1CCOCC1
",2.34958,0.7266834362160001,3.28067463740929
"COc1ccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
",3.23352,0.643736758696,1.7566578018199868
"COc1ccccc1[C@H](c1nnnn1C(C)(C)C)N1CCN(c2ccc(F)cc2)CC1
",3.4874,0.6111552022919999,2.796551180116161
"COc1ccc(NC(=O)[C@H]2CC(=O)OC2(C)C)cc1
",1.9754,0.851325819542,2.6162387008344083
"CNC(=O)c1cc(NC(=O)c2cc(C)nc3c2c(=O)[nH]n3C)ccc1F
",1.32102,0.664054471844,2.4595657841548846
"N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2F)C1
",4.18238,0.807499132392,2.547963922480616
"CNC(=O)c1cccnc1N1CCC[C@H](CNC(=O)C(C)(C)C)C1
",1.8199,0.8879577320659999,2.772489721063222
"CON(C)C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O
",1.143,0.634062473689,3.9003036030760465
"CC[NH+](CC)CC[C@@H]([NH3+])Cc1cccc2ccccc12
",1.3076,0.770244807333,4.085529797484886
"CCC[C@H]([NH3+])CCC[C@H]1COc2ccccc21
",2.7435,0.802814856063,3.7869974243252376
"O=C(c1ccc(Oc2ccccc2)o1)N1CCC(OCc2ccccc2F)CC1
",5.0324,0.563088859902,2.30287994414566
"CCc1nc(CS(=O)(=O)CCOC2CCCCCC2)cs1
",3.3597,0.705395154788,2.5853674665860162
"C[NH2+][C@H](CCc1ccc(Cl)cc1F)C(C)(C)C
",3.0196,0.845905080562,3.626508114298376
"O=C1C(=O)N(Cc2ccc(Cl)cc2)c2cc(F)c(Cl)cc21
",3.862,0.761649824532,2.0413375196364143
"Cc1cccc2c1N[C@H](c1ccc(C(C)C)c([N+](=O)[O-])c1)NC2=O
",3.88072,0.640834995599,3.0496183923918934
"Cc1cccc(CNc2ccc(C#N)cc2)c1
",3.4788,0.843659279761,1.6573588895328657
"CCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)Nc1cccc(C)c1)=C(C)N2
",4.53432,0.307778143508,3.267144813315295
"Cn1nccc1C[NH+]1CCC(c2ccc(-c3cccc(C(N)=O)c3)cn2)CC1
",1.5435,0.7156750613930001,3.4827425873977056
"Cc1ccc(/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2)s1
",1.4240000000000002,0.639421723548,2.8684117394473816
"Cc1ocnc1CNC(=O)C(=O)Nc1ccc(OC(C)(C)C)cc1
",2.41522,0.839356670011,2.5212621746193875
"CCCc1nnc(NC(=O)Cn2ncc3c2c(C)nn3C)s1
",1.52092,0.777054692211,2.7039553671123158
"C/C=C\C(=O)NC[C@H]1OCCc2ccccc21
",1.9927,0.8120841098639999,2.9012230279561475
"C[C@@H](c1ccccc1)N(C)C(=O)CC1(O)CCCCC1
",3.2913,0.8999695773459999,2.688978481695411
"COCCCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O
",3.5228,0.27199012106,2.838555636752361
"COCCCOc1cccc(CN2CCO[C@H]3CCCC[C@@H]32)c1
",3.2453,0.71045179485,2.915161962766671
"CCN1C[C@@H](C(=O)N[C@@H]2CC[NH+](CC3CCCC3)C2)CC1=O
",-0.1816,0.764184390797,4.4773294990254735
"C[C@H]([NH2+]C(C)(C)C)c1nc2ccccc2n1C(F)F
",2.8543,0.905581435615,3.66487147145745
"Cc1ccc(C)c(OCC(=O)NNC(=O)c2[nH]nc(-c3ccccc3)c2Br)c1
",3.29604,0.518572155513,2.3366702515760025
"O=C1CC[C@H](C(=O)N2CCc3sccc3C2)CN1
",1.159,0.8376378872490001,3.0010267809349433
"COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1c(F)cccc1F
",2.886,0.7964532902060001,2.1012053136394857
"CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)s1
",2.5103,0.8549118205349999,2.7949659208162707
"COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N[C@@H](C)c2csc(C)n2)c1
",3.3198199999999995,0.675421076795,3.939131234331609
"O=C1N[C@H](C2CC2)C(=O)N([C@@H]2CCOC2)c2ccccc21
",1.3305,0.901941831828,3.2562107423517017
"Cc1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)[nH]2)c1
",3.74962,0.64369501439,2.7219562301729248
"COCCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1
",4.1164,0.751007466327,1.7629913127398638
"CNc1ncnc(NCCc2ccccc2)c1N
",1.7551,0.7512115208660001,2.040064834275938
"Clc1cccc(C[NH2+][C@H]2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)c1
",1.6880000000000002,0.854153900011,5.061736539576961
"CC[NH+]1CCC[C@H](NC(=O)[C@@H]2CCC[NH2+][C@@H]2C)C1
",-1.4683,0.599935436958,5.908601042855363
"C[C@H]1C[C@@H]1NC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1
",2.3781,0.943062947754,3.3435254637165213
"CCN(CC(=O)NC(C)C)C(=O)c1ccc(=O)n(Cc2ccccc2)n1
",1.2783,0.819207617232,2.1596967971559677
"CCCc1cc(N(C)Cc2cnn(CC)c2)n2nccc2n1
",2.5346,0.700334045831,2.818848631912031
"O=C(COC(=O)c1ccc(Br)o1)Nc1ncc(C(F)(F)F)cc1Cl
",3.9048,0.7238351797370001,2.396187833575816
"CN(C)[C@H](C(=O)NCc1ccc(O)cc1)c1ccccc1F
",2.4504,0.89143212582,2.4457038555966584
"CCN(CC)C(=O)c1ccc(C(=O)N[C@@H](C#N)C(C)(C)C)cc1
",2.83668,0.90137764343,2.783824937209712
"Cc1nc2nc(SCC(=O)Nc3ccccc3F)[n-]c2cc1Br
",3.52782,0.670198991102,3.297046045163184
"CCOC(=O)[C@H](N)CSC[C@H]1Cc2ccccc2S1
",2.327,0.81784126023,3.4391450398030248
"CCc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)cc1
",4.8228,0.5096554763710001,2.3972088239602485
"CC1(C)C[C@@H]([NH+]2CCC(OCC(=O)[O-])CC2)C(C)(C)O1
",-0.8537,0.76510782248,5.156593225285155
"Cc1ccc(C)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccnc4)nn32)c1
",4.6150400000000005,0.650816487544,3.42906561044488
"CCCc1nc(N2CC[NH+](C)CC2)c2sc(=S)n(-c3ccccc3)c2n1
",2.4986900000000003,0.698698643981,3.5320528740790462
"Cc1c(C(=O)NCc2ccc3c(c2)cc(C)n3C)cccc1[N+](=O)[O-]
",3.63334,0.567980830009,2.182869965273632
"Cc1cc(N[C@@H](CO)c2ccc(Cl)c(F)c2)ncn1
",2.72302,0.900236851796,2.8416817677094794
"C=CCNC(=O)c1ccccc1NC(=O)c1ccc(-n2nccc2C)cc1
",3.34882,0.6497491682500001,2.1085641236761834
"CC[C@H](NC(=O)COCC1CC1)C(=O)N1CCOCC1
",0.1666,0.741814231592,2.6959262838932148
"COc1ccc([C@H]2C[C@H](C(=O)NC3CC3)CN(C(C)=O)C2)cc1OC
",1.9344,0.8897343042170001,2.894304746056042
"Cc1cc(NCC(=O)NC[C@H]2CCCO2)n2nc(-c3cccnc3)nc2n1
",1.20182,0.6823654312819999,3.0400948555421907
"Cc1ccc(C[NH+](C)CC(=O)N2CCC(C(N)=O)CC2)o1
",-0.67338,0.788122783594,3.7335079645610776
"C[C@H](C#N)NC(=O)c1ccnc(OC2CCC2)c1
",1.65478,0.8821168461409999,2.904458804603582
"O=C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2cccc3ccccc23)CC1
",3.9835,0.505615791038,2.036222001623239
"CC[C@@H](NC(=O)[C@@H](C)NC(=O)CC1CCCCC1)c1c(C)nn(C)c1C
",3.07934,0.7730219754819999,3.185718724059249
"CC(C)(COc1ccc(Cl)cc1)C(=O)NN
",1.7349,0.483913640123,2.193850085366222
"CC(=O)N(C)c1cccc(Nc2cc(-c3ccccc3)nc3ncnn23)c1
",3.5176,0.590183517949,2.4354703405362472
"CNC(=O)COc1ccc(NC(=O)/C=C/C(C)(C)C)cc1
",2.3522,0.818785892785,2.1671586001892558
"COc1ccc(C[NH2+]CC[N-]S(C)(=O)=O)cc1O
",-0.2025,0.69522667654,4.123674766651256
"Cc1c(NC(=O)N[C@@H](C)C[NH+]2CCCCC2)cccc1[N+](=O)[O-]
",1.48202,0.572350340388,3.8810389977393456
"C=CCN(Cc1cccs1)C(=O)NCc1nnc2ccccn12
",2.6886,0.7051205228659999,2.5596357546041446
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)NCc1ccnc(OC(C)(C)C)c1
",4.4397,0.802025113097,2.9900486323358835
"Cn1c(-c2ccccc2)cnc1S(=O)(=O)CC(=O)Nc1ccc(Cl)cc1
",3.1529,0.7163112192759999,2.25726447365755
"CCN(CC)C(=O)[C@H]1CCC[NH+]1Cc1cn(C)nc1-c1ccncc1
",0.8978,0.8614146544269999,4.320423461021418
"CC[C@H](C(=O)N1CCC(NC(=O)C2[C@H]3CCCC[C@@H]23)CC1)c1ccccc1
",3.7236,0.8365313146860001,3.363971411628724
"O=C(NCCn1cccc1)N1CC[C@](O)(C(F)(F)F)C1
",1.1968,0.889638770474,3.325663341835272
"O=C(Oc1ccc2c(c1)OCO2)C1CCCC1
",2.5109,0.581510068642,1.975529658763632
"CN(Cc1ccccc1O)C(=O)c1cc2c(ccc3ccccc32)[nH]1
",4.2989,0.564060075167,2.126562774638181
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)NC[C@]1(CCO)CCOC1
",0.8054,0.679657206258,3.984654827589497
"N#CCc1ccc(NC(=O)C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1
",2.33978,0.8529840272120001,3.0297139578304293
"O=C([C@@H](O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccn2)C1
",2.7598,0.932493915972,2.796829581203083
"CC1(C)CN(C(=O)c2cccnc2SC(F)F)C1(C)C
",3.6569,0.777532982922,3.080224358526416
"C[C@@H]1CCc2c(sc3c2[C@@H](c2ccc(O)cc2)CC(=O)N3)C1
",4.0526,0.803676554197,3.3155791604249707
"Cc1ccc([C@H](CNC(=O)[C@@H](C)NC(=O)c2cccs2)[NH+](C)C)cc1
",1.17682,0.702896453496,3.648013107260054
"CC[C@@H](NC(=O)N[C@@H]1CCC[C@H]1C(N)=O)c1ccc(C)c(F)c1
",2.53842,0.7770439692300001,3.2404316290982633
"CCNC(=O)NC(=O)[C@@H](C)[NH+](C)CC(=O)[O-]
",-3.5148,0.463084869178,4.70006045655492
"C[C@]1(C(=O)N[C@H]2CCCCC[C@@H]2CO)CC1(Cl)Cl
",2.6277,0.61877380116,3.572771567830632
"CCN(CC)C(=O)[C@H](c1ccccc1)S(=O)(=O)[C@@H](C)c1ccccc1F
",3.9112,0.710654298087,3.1921815626291306
"CC(C)Cc1noc(CNc2ccc(C(F)(F)F)cc2Cl)n1
",4.5524,0.8332558314380001,2.373288741802142
"C[C@@H](CNC(=O)c1cnc2ccccn2c1=O)Oc1ccccc1
",1.8918,0.782930516627,2.573022831431116
"O=S(=O)(NCc1ccccc1Cl)c1cccc2cccnc12
",3.3667,0.7813757773540001,1.9214750055384044
"O=C(N[C@H](CO)Cc1ccccc1)N[C@@H]1CCc2c(Br)cccc21
",3.3392,0.721296426015,2.952409390792494
"CCCN(C(=O)CN1C(=O)N[C@@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O)C1=CCCC1
",4.40524,0.6148442382370001,3.2113724041586678
"Cc1cccc(OCC(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1
",3.73282,0.7215125434440001,2.138456139352813
"COc1cc(C(=O)Nc2cc(C)ccn2)cc(Cl)c1OCC(C)C
",4.3391199999999985,0.807901385817,2.1087684683256835
"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
",3.7453,0.657391237603,4.574526381043575
"[NH3+][C@H](CSCc1ccco1)C(=O)[O-]
",-1.1268,0.688190514627,4.239204359389723
"O=C(CSCCOc1cccc(Br)c1)N1CCOCC1
",2.4199,0.730815111514,2.1244871481765824
"Cc1ccc(C)c(NC(=O)[C@H](C)[S@@](=O)Cc2ccccc2)c1
",3.57934,0.8939197272820001,2.777018864982708
"CCOC(=O)C[C@H]1COCCN1Cc1c[nH]nc1-c1cc2ccccc2o1
",2.9769,0.666390815635,3.3498929081225217
"CN(CCC#N)c1ccc(C[NH2+]C[C@@H]2CN3CCCC[C@@H]3CO2)cc1
",1.3531799999999998,0.82085821164,4.102791308570359
"Cc1noc(C(C)C)c1C(=O)Nc1cc(F)cc(F)c1
",3.63692,0.909119163215,2.2699311800068216
"CC[C@@H]([NH3+])[C@@H](c1cccc(Cl)c1)N(C)CCc1cccs1
",3.6376,0.806670990641,3.642152841439055
"CC(=O)N1CCN(C(=O)[C@H](C)SCc2ccc(C(C)(C)C)cc2)CC1
",3.2965,0.810847081339,2.598802270896906
"[NH3+][C@H](Cc1cc(F)c(F)c(F)c1)C(=O)[O-]
",-0.9932,0.696232767369,3.918043290314991
"CC[NH+](CC)[C@@](C)(CC)[C@@H](O)c1cccc2cnccc12
",2.3616,0.856419201031,4.183787108399448
"COc1cccc(C(=O)N2CCS[C@]23C(=O)N(Cc2ccccc2)c2ccc(OC)cc23)c1
",4.2926,0.545145022385,3.285651073876513
"C/[NH+]=C(\Nc1ccc(C(=O)OC)s1)c1ccccc1
",1.1038,0.507558918626,3.005513046088619
"C[C@H](OC(=O)c1cccc(=O)n1C)c1nc2ccccc2n1C
",2.19,0.697588931113,2.8666070265855
"CC(C)COCCNC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
",2.9731,0.729650323883,2.409279184080516
"CC[C@H](N[C@@H](C)C(=O)N1CCOCC1)c1cc(F)ccc1F
",2.2528,0.908615994183,3.0045724589297453
"O=C(Nc1cnn(CCN2CCOCC2)c1)N[C@H]1CCc2c(O)cccc21
",1.7299,0.7502623038230001,2.948578789329922
"Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)N(Cc1ccncc1)C1CC1
",2.87012,0.760744394729,2.398221710825876
"CCCc1nc(COc2ccc(C[C@@H](C)[NH3+])nc2)cs1
",2.2425,0.8530484264779999,3.3710998379707138
"C[C@@H]1OCC[C@@H]1[C@H](O)Cc1ccccn1
",1.41,0.822998836935,3.647175038817947
"C[C@@H]1CN(S(=O)(=O)NCCC[NH+]2CCCC2)C[C@@H](C)O1
",-1.0012,0.650112371425,4.693563082146135
"CC(C)Oc1cccc([C@H]2CC[C@H](Br)C2)c1
",4.5048,0.709414574382,2.9758794434217113
"Cc1ccc(OC(F)F)c(C[NH+]2C[C@H]3CC[C@@H]2C3)c1
",2.16362,0.886205528179,5.306422976513536
"Cc1ccc(/C=C/CC(=O)Nc2nnc([N-]S(C)(=O)=O)s2)cc1
",2.85332,0.8553726645890001,3.25168111912768
"Cn1c(-c2cccs2)nn(CCNC(=O)Nc2ccc3c(c2)OCO3)c1=O
",1.8607,0.70071257637,2.4746159026664234
"COC(=O)Nc1cc(NC(=O)N(CC2CC2)[C@@H](C)c2ccccc2)ccc1F
",5.0091,0.7037904937630001,2.660644935108648
"CN(CCS(C)(=O)=O)C(=O)N1CCC(C(=O)[O-])CC1
",-1.4553,0.6674794514869999,2.907965558909133
"CCN(Cc1ccccn1)C(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",3.5172,0.8877126308759999,3.7507592899217514
"N#Cc1ccc(OCC(=O)NC2CCCCC2)cc1F
",2.52508,0.917362835189,2.0186753095614787
"COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@H]3C(=O)N=C([O-])[C@H]32)cc1
",1.4523,0.673993532377,4.001890961157732
"CCc1nn(C)cc1NC(=O)C(=O)N1CC[C@@H](C[NH+](C)CC)C1
",-0.6959,0.7356300316680001,4.3529164553329265
"OCc1ccc(C[NH+]2CCC[C@@H]2C[C@H](O)c2ccc(F)cc2)o1
",1.582,0.764155332212,4.463704656071291
"O=C(CCn1ccc(=O)[nH]c1=O)N1CCCC[C@@H]1CCc1ccc(O)cc1
",1.6462,0.813798380757,2.8329573044856518
"COc1ccc(NC(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)cc1CO
",3.0797,0.807473169731,4.329317262286898
"Cc1cc(C(=O)NC2CC[NH+](Cc3nnsc3Cl)CC2)no1
",0.46522,0.860542507512,3.922705774769175
"CC[NH2+][C@H]1CC(C)(C)Cc2nc(-c3ccc(Cl)cn3)sc21
",3.4553,0.919984735015,4.0679529495001585
"Cc1nnc(-c2cccc(C(=O)N[C@@H]3CC[NH+](CC4CCCC4)C3)c2)o1
",1.62222,0.862308345315,4.012406085067404
"O=C(NNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1
",2.3377,0.5598636974600001,2.060133042204603
"O=C(CCc1cccc(Cl)c1Cl)Nc1cc(N2CCCS2(=O)=O)ccc1Cl
",4.758,0.6867841060500001,2.3946102695303293
"Nc1c(NNC(=O)c2ccncc2)ncnc1N1CC[NH+](Cc2ccccc2)CC1
",0.1158,0.442231057639,3.3356318998710583
"CC(C)C(=O)NCCNC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1
",2.8569,0.638559586476,2.049073816852012
"Cc1ccc(SCCC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)cc1
",3.00032,0.672262357256,2.3140434187775902
"C[NH+](C)Cc1ccccc1CNC(=O)CN1CCCOC1=O
",-0.2104,0.78963449749,3.0974786921743496
"CCCc1cc(NC(=O)C(=O)N2CCC(C)CC2)n(C)n1
",1.5696,0.867714074296,2.4893393764003378
"N#C[C@]1([C@@]2(O)CCS(=O)(=O)C2)CCOc2ccccc21
",0.78008,0.84009606796,3.9863237964318503
"CC(C)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1
",3.4818,0.682807887761,1.9626085492860683
"COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1
",3.4888,0.464522839182,2.3613659826487443
"N#Cc1ccc(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
",3.56348,0.740853002435,2.3011442967994142
"Cc1c(CCNC(=O)Nc2ccc(COc3ccccc3)cc2)cnn1C
",3.67172,0.653887681947,1.9958727074001512
"Cc1ncsc1CN1CC[C@H](Nc2ccccc2)C1
",3.1379200000000003,0.914856521056,2.6244880034548643
"CC(C)OC[C@@]1(O)CCC[C@H](C)[C@H]1C
",2.5986,0.756445931653,3.804575708819837
"COc1ccc(CN2CC[C@H]3[C@H](CCC[NH+]3C3CC3)C2)cc1OC(F)F
",2.3282,0.83696419748,4.305418583485331
"C[C@@H](C(=O)Nc1sccc1C(N)=O)N(C)OCc1ccccc1
",2.2376,0.762987272004,2.939680103508577
"N#Cc1ccc(OCCOC(=O)c2ccsc2)cc1
",2.85558,0.615980915045,2.0626702022657764
"Cc1oc(C(=O)Nc2ccc3c(C)n[nH]c3c2)cc1S(N)(=O)=O
",1.67244,0.675739530035,2.5631705422046025
"CC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1[NH3+]
",-0.0895,0.663994166458,3.911193317646526
"Cc1cc(C)n(CC(=O)NNS(=O)(=O)c2ccccc2)n1
",0.50964,0.8028739528859999,2.105476246426864
"O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCc2ccccc21
",3.4530000000000003,0.633349795445,2.839835025407618
"COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)C[S@@](=O)C3)cc1
",3.1737,0.715950895512,3.038256087831292
"O=C(NN[C@@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-]
",0.0163,0.614199041275,2.856809915261845
"C[C@@H]1CC(C(=O)N2CCC(OC3CCCCC3)CC2)C[C@@H](C)O1
",3.5303,0.778776167791,3.285286685103156
"COCc1nc2cc(NCc3cc(F)ccc3F)ccc2o1
",3.8645,0.752308654259,2.2514596209230198
"Cc1ccc(N(C)S(=O)(=O)c2c(F)cccc2F)c(C)c1
",3.40674,0.853446563316,2.170998565487114
"COc1cc(Nc2cc(C#N)cc([N+](=O)[O-])c2C)ccc1NC(C)=O
",3.4855,0.621270664929,2.325282910384788
"CC[C@H](C)CN(CC)C(=O)C[C@H]1CCCC[NH2+]1
",1.3869999999999998,0.7573495328990001,4.430289792139795
"Cc1cc(C)cc(NC(=O)/C=C/c2ccc(C(N)=O)cc2)c1
",3.05424,0.8407897429539999,1.9038441642485464
"CC(C)[C@@H]1C(=O)NC(=O)C[C@@H]1c1cccc(F)c1F
",2.3671,0.836730623566,3.360664798475724
"Cc1nc(C)n(C[C@@H]2CCCC[NH+]2Cc2nc3ncccc3[n-]2)n1
",0.43294,0.7688960975650001,5.3272815742612005
"Cn1c(-c2nc(C(=O)Nc3ccccn3)cs2)cc2ccccc21
",3.9491,0.5959622607199999,2.258590386407601
"C#CCN(CC#C)C(=O)CCc1ncc(-c2ccccc2Cl)o1
",3.0226,0.758234199766,2.7563622581809337
"Cc1ccc(C(=O)N2CCN(c3cnccc3C#N)CC2)cc1
",2.2241,0.8556153796379999,2.0925327799668416
"O=S(=O)(Oc1ccccc1Cl)c1c(F)cccc1F
",3.3859,0.800502654525,2.090669061867713
"Cc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1
",3.59582,0.88226604548,1.5262327864671532
"CS(=O)(=O)c1ccc(F)c(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c1
",2.3799,0.6889618542479999,3.968283170662568
"CNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2C)c(=O)n1Cc1ccccc1
",1.5156,0.742129786146,2.497885051965488
"O=C(Cc1ccccc1F)Nc1cccnc1
",2.4019,0.8795128127490001,1.670524038669443
"CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
",4.7918,0.350774104319,2.5955506371639885
"c1cc2c3c(c1)[C@@H]([NH2+]Cc1ccc4c(c1)OCCO4)C[C@@H]3CCC2
",3.0861,0.930765995692,3.9050122336018585
"CC(C)Cn1ccnc(NCCNC(=O)c2ccc(O)cc2)c1=O
",1.4468,0.6745394354269999,2.2345092678246914
"OCCN(Cc1cnc(-c2cccnc2)s1)[C@H]1CCc2ccccc21
",3.6869,0.715635221798,2.9880524359941316
"Cc1cccc(C(=O)Nc2ccc(NCC(=O)NC[C@H]3CCCO3)cc2)c1
",2.9544200000000003,0.696347234705,2.3836189735857833
"CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1
",4.8911,0.670549940975,3.9577835817559737
"Cc1ncc(CO)c2cc(C(N)=S)/c(=[NH+]/c3ccc(C(C)C)cc3)oc12
",1.69912,0.61528981204,3.5516756433098147
"CCOc1cccc(O[C@@H]2CCC[NH2+]C2)c1
",1.1899,0.8404603030769999,3.639294426791421
"C[C@@H](CCl)CS(=O)(=O)N[C@H](C)c1ccccc1F
",2.681,0.816436293997,3.170836201757602
"Nc1ccc2c(c1)nc(CO)n2CCc1ccccc1
",2.3535,0.71383755686,1.983974946585072
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2ccc(Cl)cc2)cc1
",1.4079,0.6674101713639999,3.967435445850428
"N[C@@]1(C(=O)[O-])CC[C@@H]([NH+]2CC[C@H](N3CCOCC3)C2)C1
",-3.0243,0.598921254867,5.473059688034833
"C[C@@H](CCl)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
",3.2622,0.458310821545,3.0939928451976826
"CNC(=O)NCC(=O)N1C[C@@H](C)S[C@H](C)C1
",0.2678,0.751276492771,3.4083288888599945
"CCCCN(C(=O)CN(C)c1ccc(C)cc1C)[C@@H]1CCS(=O)(=O)C1
",2.55544,0.742604101895,2.9234579270055043
"O=C1NC(=O)C2(CC(C(=O)N3CCN(Cc4cccc(F)c4)CC3)C2)N1
",0.4581,0.783532118982,2.9037506847244323
"O=[N+]([O-])c1ccc([C@H](O)Cc2ccnc3ccccc23)cc1
",3.4191,0.578540222243,2.4383780764577634
"C[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccncc1
",1.7766,0.741818836333,2.4913394167568086
"Cc1nn(C)cc1CN1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
",3.81152,0.676077418105,2.80217502192148
"CN(C(=O)NCc1ccc(Oc2ccccc2)cc1)C1CCS(=O)CC1
",3.5314,0.8530574540189999,2.461889181771353
"COC(=O)c1ccc(C[NH+]2CCC(CS(N)(=O)=O)CC2)o1
",-0.8504,0.7210782107279999,3.902960066055511
"O=C(NCc1csc(C2CC2)n1)N[C@H]1C[C@H]1c1cccc(Cl)c1
",4.0292,0.826702968435,3.1461286431451154
"C[NH+](C)[C@@H](C[NH2+]CC(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1
",0.6294,0.684255662158,4.195150611383193
"CCN(CC)C(=S)S[C@H](C)C(=O)NC1CCCC1
",2.7936,0.7837043412289999,2.8704528768170814
"COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C)C2=O)cc1
",1.7001,0.6933224772069999,2.3187290152414537
"CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(Cl)cn2)cc1
",1.9197,0.928007655863,2.107154126417525
"O=C(Cc1ccc(Cl)cc1Cl)Nc1nc2c(s1)COCC2
",3.7038,0.898721257993,2.460888235816784
"Cc1ccc(CNC(=O)C[C@@H]2C=CCC2)c(OC[C@@H]2CCOC2)c1
",3.38282,0.765031803758,3.217467947887572
"COc1ccccc1CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O
",3.88434,0.350877168474,2.3352592747202525
"COc1cc(NC(=O)c2cc(Cl)c(OC(C)C)c(OC)c2)c(OC)cc1Cl
",5.0587,0.658426865208,2.096624802723163
"CCc1n[n-]c(S(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1
",1.1749,0.846618350019,3.951602588631443
"CN(Cc1c(F)cccc1Cl)C(=O)[C@](C)(N)C(F)(F)F
",2.7172,0.868224605808,3.0616514454963166
"C[C@H]1CN(Cc2ccccc2CNS(=O)(=O)N(C)C)C[C@@H](C)O1
",1.1918,0.8546970902619999,3.065756015772488
"CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)Cc1ccccc1
",4.0022,0.779741203976,3.8858725884796064
"O=S(=O)(c1cccc(Cl)c1F)N1CCCSCC1
",2.6067,0.84012123422,2.3268526567611456
"Cc1ccc([O-])c(CN2CCN(C3=[NH+]CC(C)(C)S3)CC2)[nH+]1
",-1.03768,0.7949604883,4.803715664879063
"Cc1cccc(CN(C(=O)C2(c3ccccc3)CCOCC2)C2CC2)c1
",4.23442,0.775717451465,2.335519951002123
"C[C@@H](C(=O)NC1CCCCC1)S(=O)(=O)c1nc[n-]n1
",0.0449,0.861113796051,3.9655688504380704
"C[C@@H](C(=O)Nc1ccccc1C(C)(C)C)N1CC[NH+](CCO)CC1
",0.5039,0.749936802409,3.7658820287555312
"C[C@@H]1CCC[C@H](OCC(=O)N2CCCN(C(=O)c3ccoc3)CC2)C1
",2.5494,0.837198402631,3.120038358096174
"COC(C)(C)[C@@H](O)Cc1ccc2c(c1)CCC2
",2.5037,0.866016837035,2.933320552923581
"OC[C@@H](O)[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O
",-0.4482,0.534343457098,3.6668397280793856
"CC(C)NC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C
",1.2743,0.8835270809610001,2.8456775363199345
"CCN(CCC#N)Cc1ccccc1C#N
",2.29386,0.754964528113,2.2483177061175628
"O=S(=O)(c1cccc(F)c1)N1CCO[C@@H](c2nc(Cc3cccs3)no2)C1
",2.6232,0.641998447083,3.0689876126390363
"Cc1nc([C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)n(C)n1
",1.08062,0.802125167929,4.768268642046621
"Cc1cc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2c(=O)[nH]n(C)c2n1
",0.40482,0.539580753964,3.7122158748626433
"COCCCNC(=O)[C@@H](C)Sc1c(Cl)cccc1Cl
",3.6267,0.599428884266,2.589185446396538
"Cc1cc(NC(=O)C(=O)NC[C@H]2CCCO2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
",-0.013580000000000002,0.6518468789249999,3.298300615582022
"Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1
",3.67824,0.5530989821760001,2.1214035732788386
"CC(C)Cc1ccc2c(c1)CN[C@H](c1ccccc1)C2
",4.2721,0.837867852341,2.6182801395203454
"CCN(c1cncc(C(=O)OC)n1)C1CC[NH2+]CC1
",-0.1847,0.78924194298,3.776184840960415
"CCN(C(=O)c1cc2c(nc3sccn32)s1)C1CCCCC1
",4.4053,0.6816254127429999,2.716526962955987
"C[C@H]1CCC[C@](CO)(NC(=O)N[C@@H]2CCOC2)C1
",1.0157,0.715539604825,3.608390798599863
"CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc2c(c1)OCO2
",3.8234,0.57071159729,3.205414238936063
"O=C(c1ccccc1O)N1CC[C@H]2[C@H](CCC[NH+]2Cc2ccccc2)C1
",2.1018,0.893139649832,4.010902028063511
"COCCN1CCN(C(=O)NC[C@H](C)[NH+]2CCc3sccc3C2)CC1=O
",-0.4222,0.72991391493,4.334325862942444
"CC(=O)N[C@H](CC(=O)Nc1ccccc1Cc1ccccc1)c1ccccc1
",4.4834,0.614293865926,2.2881174531888586
"COc1c(N)cc(-c2ccccc2)cc1C(=O)[O-]
",1.3079,0.8324722522300001,2.4407400413765306
"CCCOC[C@@H]([NH2+]CC)[C@H]1COc2ccccc2C1
",1.6162,0.766120074786,4.018501589919573
"CCN(Cc1cccc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)c1)C(C)=O
",2.1135,0.701144608777,3.3367359419830294
"O=C(Nc1cccc2ccccc12)N1CCCN2CCC[NH+]=C21
",1.2197,0.842089792526,3.010799275236277
"CC(C)(C)C(=O)[C@H]1[C@@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N21
",3.82238,0.699373934095,4.189615655307472
"CC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12
",0.9551,0.815008077139,3.8251577570453694
"COc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)[O-])cc1OC
",0.302,0.727947460108,2.3518465057016247
"CSc1nccc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)n1
",3.0342,0.616636954241,2.5362276850617462
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C(N)=O)oc4ccccc34)C2)cc1
",2.5797,0.5833179864270001,2.706594044084527
"C[NH+]1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)CC1
",2.5828,0.8581807950779999,3.278131800645536
"Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(Cl)c(Cl)c1
",4.7347,0.6834090768089999,2.361255082330489
"COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc(F)cc2)NC1=O
",4.13652,0.4791746894690001,3.3055226958097705
"CCN(C(=O)c1cc(C(C)(C)C)nn1C)[C@H]1CCCC[C@@H]1C
",3.7584,0.82758134285,3.3256153682849074
"Cc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)n(C)n1
",3.63602,0.490893609278,2.838453445286381
"Nc1cn[nH]c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
",2.0995,0.811196644793,2.5203749236371262
"N#CCCN(Cc1ccc(Cl)c(Cl)c1)Cc1ccco1
",4.502280000000002,0.7539741816300001,2.222201625350952
"CC(C)c1nnc2n1C[C@@H](C[NH2+]Cc1c[nH]nc1C(C)(C)C)CC2
",1.7481,0.8827853720799999,4.4877994799610414
"Cc1cccc(C(=O)OCC#CCSc2nnnn2-c2ccccc2C)c1
",3.23164,0.379611037707,2.4840525890569563
"CC(=O)c1cn(CC(=O)NCC(=O)NCC(=O)[O-])c2ccccc12
",-1.1738,0.65302361757,2.534126510283725
"CCS[C@@H]1CCCC[C@@H]1NC(=O)N(C)C[C@@H]1CCC[NH+](C)C1
",1.6168,0.8115108273970001,4.8558093681532535
"COc1cccc(OCC(=O)N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)c1
",2.436,0.5568959492000001,2.245396535770229
"Cc1csc([C@H](C)NC(=O)c2cccc(NC(=O)C3CCCCC3)c2)n1
",4.46132,0.779659231085,2.533520294270753
"CNC(=O)Nc1cccc(C)c1
",1.74632,0.656789506628,1.5479443586106356
"O=C(NCc1ccc(=O)[nH]c1)c1ccc(-n2ccnn2)cc1
",0.8856,0.758617136727,2.3266257610329117
"C[C@H](CNS(=O)(=O)c1c[nH]c2nccc(Cl)c12)C[C@@H](C)O
",1.9016,0.757639113783,3.5872155601654674
"C[C@@H](CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1
",3.2913,0.8828215175730001,2.3284999449984043
"Cc1cccc(C[NH2+][C@H](c2cccnc2)C(C)C)c1
",2.85072,0.868041844223,3.4774981682900306
"Cc1cc(NC(=O)[C@@H]2CC(=O)O[C@@H]2c2ccccc2)no1
",2.22592,0.877151407531,3.0476161269670867
"CNC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(C(=O)OC)C2
",2.5017,0.7496649097910001,2.331071808456448
"O=C(NNc1cnccn1)Nc1ccccc1Cc1ccccc1
",3.216,0.621308800454,2.168000517966183
"C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1nc(-c3ccc(Cl)cc3Cl)cs1)C2=O
",5.1922,0.549781390239,3.754652634535528
"O=C(NC[C@@H](O)c1ccoc1)NC(c1ccccc1)c1ccccc1
",3.4018,0.632825712875,2.632565687496424
"CCOCC(=O)N1CCC(C(=O)NC[C@H]2COc3c(cccc3OC)C2)CC1
",1.6376,0.7724161431919999,2.8617815771204818
"COC(=O)[C@H](O)C1CC[NH+](Cc2cc(C#N)n(C)c2C)CC1
",-0.466,0.766042564279,4.612719505029193
"Cc1cc(C)c2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
",2.77334,0.434573286302,3.4190810999614483
"Cc1cc(C(=O)N[C@H](C)c2ccc(C)o2)c2ccccc2n1
",3.93564,0.76893747293,2.469353723391474
"Cc1cc(C(=O)NC[C@H](c2ccco2)N2CCOCC2)no1
",1.37932,0.908179165795,2.8206483031061147
"Cc1cc(F)ccc1[C@H](O)C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",1.41042,0.832833708397,4.303497016210553
"O=C(CNC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1)OC1CCCCC1
",3.3472,0.786907184323,3.1203040583549058
"Cc1noc(C)c1[C@H](C)NC(=O)c1ccc(CNC(N)=O)cc1
",1.95074,0.7869974841419999,2.6743505362008837
"FC(F)(F)c1c[nH+]c(N2CCC[NH2+]CC2)c(Cl)c1
",0.9464,0.8289447029350001,4.769768349068838
"Cc1c(C)n(C[C@@H](O)Cn2cnc3ccccc32)c2ccc(F)cc12
",3.80804,0.596473922385,2.7888637328814827
"CCCS(=O)(=O)[C@H](C)C(=O)N1CCc2c(F)ccc(F)c2C1
",2.0628,0.852330326794,3.1034694528779534
"CC1=CC(=O)C(C)=C(C)C1=O
",1.4209,0.4942956216130001,2.5547107758576697
"Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)Cn1c(=O)oc2ccccc21
",3.21402,0.685414665438,2.0989546342181686
"O=C(NC[C@H]1CCCO1)[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
",2.7816,0.909152882054,3.120774764820576
"C[C@@H]1CCN(C(=O)N[C@@H]2CCSc3ccc(F)cc32)C[C@H]1O
",2.7749,0.830216087561,3.507722799273612
"O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]cnc2c1
",3.5117,0.758267271421,2.1144332640980945
"C[NH2+][C@H](C)c1ccc(OCc2nc(C(C)(C)C)cs2)cc1
",3.2738,0.905114878119,3.44795968869901
"CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cn1
",3.1518,0.474886088234,3.1200897033620136
"C[C@@H](NC(=O)CCc1ccccc1O)c1cccc(S(N)(=O)=O)c1
",1.8496,0.7446623924079999,2.4485023084758115
"CNC(=O)Cc1ccc(NC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1
",3.7015,0.719939804632,3.9414658219778818
"Cc1cc(C)n([C@@H](C)C(=O)NC[C@@H](C)Sc2ccccc2)n1
",3.35794,0.8154791182510001,3.0562413113887614
"Cc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)c(F)c1
",3.59032,0.8579002894840001,2.5564777658624718
"Cc1cnc(C[NH+]2CCC[C@@H]2CO)cn1
",-0.67538,0.722175089716,4.966167199578547
"Cc1noc(-c2ccc(S(=O)(=O)NC3CCC(C)CC3)s2)c1C
",3.87694,0.875055149783,2.633997705666141
"C[C@H](CCN1CCOCC1)[NH2+][C@H](C)c1ccccc1N(C)C
",1.4878,0.836299137349,3.7775463351856935
"O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC1
",2.5998,0.923815291671,1.7967754663678974
"Cc1cccc(-c2nc([C@H]([NH3+])c3ccccc3)n[nH]2)c1
",2.11142,0.764175637639,3.1446583888572155
"Cc1ccc2[nH]cc(CCNC(=O)Nc3cccc(F)c3)c2c1
",3.97962,0.647113209744,1.950462849896912
"O=C([C@H](c1ccccc1)N1CC=C(c2ccccc2)CC1)N1CCOCC1
",3.3758,0.8198272508169999,2.689861148141995
"CCOc1cc2c(cc1[C@@H]1SCC(O)=Nc3c1cnn3C)O[C@H](C)C2
",3.5664,0.885293282099,4.058378173914159
"COc1ccc(-c2cc(C(=O)/N=c3\[nH]cc(-c4ccc(F)cc4)n3C)on2)cc1
",3.564,0.561501337456,2.8193833645240063
"C[C@@H]1CC[C@@H](CNC(=O)[C@]2(C)CCCO2)C[NH2+]1
",0.0336,0.7530714253190001,4.802973685217736
"COc1ccc(-c2n[nH]cc2/C=N/NC(=S)NC(C)(C)C)cc1
",2.6818,0.45434580794,2.7820736672046014
"CCS[C@H]1CCCCN(c2ncnc3nc(N)ccc23)C1
",2.719,0.93555538181,3.199473551376748
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)N1[C@@H](C)C[C@H]2CCCC[C@@H]21
",3.972,0.8384288251180001,3.2937019498305853
"CC(C)C[C@@H]1C[NH2+][C@@H](C2CC2)CN1Cc1cccc(O)c1
",1.9645,0.8745500324619999,4.070259490721976
"C[NH2+][C@H]1c2cc3c(cc2S(=O)(=O)[C@H](C)[C@H]1C)CCC3
",1.2215,0.8508850880769999,4.731171061694597
"Cc1nc(-c2ccc(Br)cc2)sc1[C@H](C)[NH2+][C@@H]1CCOC1
",3.29432,0.8840803712880001,4.04982381927478
"C[C@H]1CC(n2c(CCCl)nc3cccnc32)C[C@H](C)C1
",4.2098,0.761725326816,3.3344391521287835
"N#Cc1ccc(OCc2ccccn2)cc1F
",2.67138,0.8076452544320001,1.9782138345878104
"CCCC(=O)N1CCC[C@H](C(=O)NC(C)(C)c2ccc([N+](=O)[O-])cc2)C1
",2.9848,0.616331096869,2.757512192018988
"CC[C@H]1CCC[C@H](NC(=O)Nc2cccc(COC)c2)C1
",3.9233,0.834235785474,2.7195038192747796
"CCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(O)c(O)c2)c1
",3.29979,0.363856777072,2.4675036738797846
"COc1cc(F)cc(CNC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1
",2.707,0.763419746178,2.5972524959239016
"COCc1ccccc1NCc1cccc([N+](=O)[O-])c1
",3.3533,0.634516118791,1.8843311800068212
"O=[N+]([O-])c1cc(F)ccc1NCc1ccccc1Cl
",3.9994,0.656145504393,1.8302413963547064
"COc1cc(F)c([C@H](C)NC(=O)[C@H](C)CSC)cc1OC
",3.0192,0.8309987954100001,3.0183359621319235
"O=C(CN1CCCC2(C1)OCCO2)Nc1nc(-c2ccccc2)cs1
",2.5875,0.906742249222,2.8750977582394515
"CC1=C[C@]2(Nc3cccc(C)c3O2)c2c(C)nn(-c3ccccc3)c2O1
",4.44264,0.6776087259710001,4.027172862071609
"COc1sc(C[NH+]2CCC2(C)C)cc1Br
",2.0864,0.903838391256,5.0185566400047
"O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2OC(F)F)ccc1N1CCC[C@@H](O)C1
",3.5514,0.5012886066059999,3.6466964734443903
"COC1CCN(C(=O)C[C@@H](c2cccc(O)c2)c2cccc(Cl)c2)CC1
",4.205,0.819991136697,2.6817489844994444
"COC[C@H](C)NC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1
",3.8203,0.774400479198,2.7025940896591187
"CCN(CC)C(=O)c1ccc(NC(=O)C(=O)NCc2ccc(C#N)cc2)cc1
",2.29518,0.754298001749,2.033725887857928
"O=C(Nc1ccccc1Cl)C1CN(C(=O)COc2ccccc2F)C1
",2.955,0.880900970451,1.913359368044777
"CC[C@H](NC(=O)NC(C)(C)Cc1ccccc1OC)c1ccncc1
",3.8618,0.7779338794439999,2.7593692521509467
"Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1[N+](=O)[O-]
",3.4429199999999995,0.574993677458,2.0075665185359632
"Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccccc2)cc1
",4.6081400000000015,0.728319676278,1.9003670457011064
"CC(C)[C@@H](C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O
",3.085,0.8593256095540001,2.439926213450516
"COc1ccc(CN(C(=O)Nc2cncc(C)c2)[C@@H](C)C2CC2)cc1
",4.23122,0.822289088915,2.679563977425671
"CNc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.1981,0.636892913675,2.3532479117033263
"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1
",1.0217,0.8334056670669999,3.8203124869443212
"COc1cc(C)c([C@H](C)NC(=O)N2CCCC2(C)C)cc1OC
",3.65722,0.896385003539,2.8429291962505125
"O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CC[NH+](C2CCCC2)CC1
",2.5725,0.6373523703399999,3.8813752691400563
"COC[C@@H](NC(=O)CCc1cccc(C)c1)c1ccc(F)c(F)c1
",3.70972,0.815241035665,2.4834054501102947
"CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1
",4.0384,0.697167189913,2.135926651643993
"O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCc2[nH]c3ccccc3c2C1
",3.6456,0.675853052138,3.0312745858471777
"COc1ccc([C@H](O)[C@H](C)NC(=O)c2cccc(F)c2)cc1
",2.6862,0.888852186443,2.5403903656132254
"COc1ccc(F)cc1S(=O)(=O)NCCc1c(C)[nH]c2c(Cl)cccc12
",3.79842,0.645173777111,2.3090621817713526
"C[C@@H](Cc1ccccc1Cl)NC(=O)Cn1cnnn1
",1.0739,0.900552481284,2.6650648349566968
"CC1(C)CC(=O)C(/C=N/c2ccc([N+](=O)[O-])cc2)=C([O-])C1
",2.3006,0.484587900614,3.1604865354119265
"C[C@H]([NH3+])Cc1noc(CC23CC4CC(CC(C4)C2)C3)n1
",2.0014,0.919022479388,4.860852400165973
"COc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c(OC)c1
",4.61024,0.6075564212300001,2.1529049215212237
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)[C@@H](C)Oc1ccccc1Cl
",1.0942,0.845663248311,3.6303137298822223
"Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)cccc1[N+](=O)[O-]
",4.47222,0.186775468493,2.2067834771599055
"COC(=O)C[C@H](NC(=O)c1csc(-c2cnccn2)n1)C1CC1
",1.6716,0.815431139893,3.03421941194053
"CCc1n[n-]c([S@@](=O)CCCc2nc(-c3ccc(C)c(F)c3)no2)n1
",2.23412,0.637296327438,3.932907069826229
"COC(=O)C12C[C@@H]3C[C@@H](CC(NC(=O)[C@@H]4COc5ccccc5O4)(C3)C1)C2
",2.4546,0.8260999081929999,4.917170776065245
"O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
",3.0047,0.5191054877210001,2.338189614959932
"Cc1ccc(Nn2c(C)ccc2C)cc1[N+](=O)[O-]
",3.19676,0.656987075986,2.475069743103376
"C[C@@H](c1cccc(O)c1)N(C)C(=O)N[C@H](C)Cc1ccccc1F
",3.8649,0.8463663573029999,2.895962233601857
"CCOc1ccc(NCC(=O)NCc2ccco2)cc1
",2.4066,0.8136931493330001,1.8227579704577508
"N#C[C@H]1CN(C(=O)CC[NH2+]C2CC2)CCO1
",-1.1467200000000002,0.690536872604,4.523614623190769
"Cn1cc([C@@](C)(O)C/[NH+]=C/c2cc(Br)ccc2O)cn1
",0.2954,0.7181141130959999,4.103190334842266
"O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCOCC1
",0.2351,0.687659323406,2.872337538658945
"C[C@@H]1C[NH+](Cc2ccccn2)C[C@@H](C)S1
",0.9903,0.816773983512,4.7616079866984045
"COC(=O)c1c(NC(=O)COc2ccccc2C#N)sc(C)c1C
",3.04072,0.832837560913,2.138523013780228
"C[C@H]([NH2+][C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)C1CC1
",2.6710000000000003,0.900177613562,4.367229831371944
"CCN(CC)C(=O)CC[NH2+][C@@H](C)c1cc(F)cc(F)c1
",1.8477,0.820730220571,3.6691624560543854
"O=C(COc1ccc(Cl)cc1)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1
",4.2805,0.389508728826,2.2537067805254747
"CCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(F)nc2)cc1Cl
",4.0448,0.758646958868,2.203778837986597
"Cn1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O
",1.7315,0.772744197382,2.2038183378591345
"C[C@H](NC(=O)NCC(=O)N1CCCC1)C(C)(C)c1ccccc1
",2.2743,0.876728349192,2.683104382354731
"C[C@@H](CN1CCCC1=O)[NH2+][C@H](C)c1cc(F)cc(F)c1
",1.6001,0.883081729543,3.964077252975306
"Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Br)cc3)oc2NC[C@@H]2CCCO2)cc1
",4.83622,0.523711079707,2.860604693089334
"C[C@H]1CN(c2cc(C(N)=[NH2+])c3ccccc3[nH+]2)C[C@@H]1C
",0.2105,0.619906641977,4.8596081370911905
"C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc3c(c2)CCC3)C1=O
",2.1256,0.506770954445,2.560005479076126
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccncc1)N(CC(C)C)C3=O
",4.35102,0.646748984855,2.9652019558343037
"COc1ccccc1COC1CCN(C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CC1
",1.868,0.589539863476,3.1481434553213163
"C1=CC[C@H]([NH2+]Cc2cnc(-c3ccsc3)s2)CC1
",3.0437,0.84559461849,4.291997984090761
"COc1ccc(C(=O)Nc2nc(C)c3cc4c(cc3n2)OCO4)cc1
",2.92782,0.7841454221969999,2.1381435438689493
"Cc1ccc(C(=O)CSc2nc3sc(C)cc3c(=O)n2C)s1
",3.64834,0.3985709537430001,2.524835084803401
"Cc1nccn1-c1cc(N2CCC(C(=O)Nc3cccc4ccccc34)CC2)ncn1
",3.97902,0.5296284241100001,2.372959155842464
"CCO[C@H]1CCCN(C(=O)NC2CCC(C)(C)CC2)C1
",3.1657,0.851415637488,2.880554855321785
"CN(Cc1ncc(C(=O)[O-])cn1)S(=O)(=O)c1ccc(Cl)cc1
",0.3142,0.793717183264,2.65087874180214
"O=C(NC[C@H]1COCCO1)Nc1ccccc1-c1cccs1
",2.952,0.902492118606,2.6914444162717963
"CCO[C@H](C)c1nc(C[NH+]2CCC(c3nc(C)cs3)CC2)cs1
",2.96802,0.860291459002,4.4155938928442415
"CC1(C)CN(C(=O)CCS(=O)(=O)C2CCCC2)c2ccccc2S1
",3.6514,0.793410784835,2.839863113978538
"CC[S@](=O)Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1
",2.5184,0.619199229574,3.0733801711927877
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C[NH3+])c1ccc(Br)o1
",0.4666,0.854761722706,5.710013534188678
"CCCn1cc(NC(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)cn1
",3.2862,0.6876898847859999,2.2635853024973613
"CC(C)(C)c1ccc(O)c(NC(=O)[C@H]2COc3ccccc3O2)c1
",3.4682,0.8109789045300001,2.613898217044854
"O=C1SC(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(O)cc1
",4.664,0.4328882844520001,2.5679235002995604
"COC(=O)[C@H]1[NH+]=c2cccc(OC)c2=C1NC(=O)C1CC1
",-2.415,0.640327927394,3.946146691351528
"COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4ccccc4Cl)cnc23)c1
",3.7027,0.516771914383,2.2974952092087784
"COc1cc2c(cc1OC)CN([C@@H]1CCC[NH+](Cc3cccnc3)C1)CC2
",1.7044,0.8789961279809999,3.9971639600964046
"CC(=O)c1ccc(Nc2ncnc(NC[C@H]3CCCO3)c2N)cc1
",2.5959,0.698904154026,2.699528517049845
"CCC(CC)CN1CC2(CCN(C(=O)c3n[nH]c4c3CCC4)CC2)OC1=O
",2.7616,0.854731752653,3.4616176441459916
"CC[NH2+][C@]1(CO)CCC[C@H]1CCn1cc[nH+]c1CC
",0.3692,0.752971880696,5.686152732110718
"O=C(Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2ccccc21)NC1CCCC1
",2.8931,0.6951897150540001,2.2351373960346645
"Cc1ccc(O[C@H](C)c2nnc(SCC(N)=O)n2C)c(C)c1
",2.14934,0.8274933964200001,2.695357197336884
"O=C(CN1CCO[C@@H](CO)C1)Nc1ccccc1F
",0.4573,0.84976246413,2.405105860597722
"O=C(NCc1cc(F)cc(F)c1)c1ccc2ncccc2c1
",3.443,0.787606439639,1.8769936868570876
"CC[NH2+][C@H]1[C@@H](SCCS(C)(=O)=O)CCCC1(C)C
",1.2948,0.8122276536409999,4.6072015863729865
"COC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1C
",2.22418,0.5398795335600001,2.3482828244815193
"CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1
",1.3722,0.6765590017209999,3.2136507150972835
"CCc1noc(CC)c1CNC(=O)CCc1nc(C)no1
",1.73982,0.841328821323,2.7423651328180885
"CCOC(=O)N/N=C/c1sc2ccc(Cl)cc2c1C
",3.94312,0.6652921748430001,2.492529059634821
"COCCN1CCN(C(=O)N[C@@H](c2ccccc2)C2CCCC2)CC1=O
",2.4181,0.848493154432,2.7632765603830194
"CSCC[C@@H](C)NC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
",2.67058,0.883429216682,2.7779255419587465
"CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1cccc(OC)c1)S2
",3.9089,0.558010401747,3.3183565597876648
"C[C@@H](OC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1nccs1
",4.2044,0.7630365825309999,3.3283616133435134
"C=CCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1C1CC1
",4.10964,0.489521456731,3.249769098844558
"CC(C)C[C@@H]1COCCN1C(=O)NCCC(=O)NCc1ccncc1
",1.5444,0.790204832898,2.845582259425361
"Cc1ccc(N([C@H](C)C(=O)NC2CCCCCC2)S(C)(=O)=O)cc1C
",3.29694,0.79919920567,2.6698513659195307
"COC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1CN(C)CCO1
",-0.4155,0.6654013069020001,3.3508563940652945
"Cc1ccc(CNC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1
",3.31922,0.886038256662,1.9227734894636617
"COC(=O)[C@@]1(F)CCN(C(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)C1
",1.6937,0.809343635708,3.2105945234711064
"Cn1nnc2c(N3CCN(C(=O)NC4CCCCC4)CC3)ncnc21
",0.9226,0.8839671891580001,2.4766828484000354
"Cc1cc(CN2CCO[C@@H](c3cccs3)C2)c(C)n1CCN1CCOCC1
",3.07214,0.7504521749449999,3.161600989914147
"CN(Cc1csc2ccccc12)C(=O)NCc1cccc(C(N)=O)c1
",3.3418,0.724421660734,2.171104323933955
"CC(C)Oc1ccc(C#N)cc1NC(=O)CN(C)c1ccccc1[N+](=O)[O-]
",3.32858,0.582292592257,2.3384355252475846
"CCn1c([C@@H](C)NC(=O)Cc2ccc(OC)cc2)nc2ccccc21
",3.4847,0.7324754249959999,2.3543694750266604
"O=C(CS(=O)(=O)c1ccc2ccccc2n1)N1CCCC1
",1.6309,0.871527800705,2.2044205435090927
"C=CC[NH+](Cc1ccc(C#N)o1)[C@H]1CCS(=O)(=O)C1
",-0.09072,0.788776232317,5.085778518274238
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1[C@@H](C)c1cccc(Cl)c1
",2.6227,0.839899940203,3.3132399479472787
"Cc1ccccc1[N-]C1=NC(=O)/C(=C\c2csc(-c3ccccn3)n2)S1
",5.18922,0.5668196435849999,3.4434163315689226
"COc1ccc([C@H](NC[C@H]2C[NH+]3CCN2CC3)C2CC2)cc1
",0.3186,0.811093359786,4.975899524102745
"C[C@@H](C(=O)[O-])[C@@H](C)c1ccc(OC(F)(F)F)cc1
",2.0747,0.836887415613,3.332437326962183
"Cn1cc(C[NH2+]Cc2ccnc(N3CC[NH+](C)CC3)c2)c(-c2ccccc2)n1
",0.0804,0.656239415005,3.959959514643901
"Cc1csc(CNC(=O)CC[C@@H]2CCCO2)n1
",2.02692,0.878602213486,2.724531976150809
"Cc1cc(F)ccc1NC(=O)N(C)Cc1ccc(F)c(F)c1
",4.076219999999998,0.876618851952,1.9259356648790649
"Cc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1
",5.60342,0.35636603606600004,2.4363429057256685
"CC[C@@H]1CCCCN1C(=O)CNC(=O)c1ccc(OC)c(OC)c1
",2.2247,0.8683490775470001,2.3688109610173
"CC[C@@H](C)C[NH2+][C@H](C(N)=O)C(C)(C)C
",0.4959,0.681727693811,4.612883202117166
"C[C@H](SC1=Nc2ccccc2[C@H]2CC=NN12)C(=O)Nc1ccccc1
",4.1807,0.867910779287,3.2810657026694106
"CCc1nn(C)cc1C(=O)OCc1nc(Cc2ccc(F)cc2)no1
",2.4524,0.638592319078,2.486272037910119
"Nc1[nH+]cccc1[C@H](O)c1cc(F)cc(Br)c1
",2.0662,0.895270013406,3.9895464121707165
"CN(C)C(=O)[C@@H](Sc1n[nH]c2nc3ccccc3n12)c1ccccc1
",3.1322,0.566129451422,2.8993350763267696
"CC(C)[NH2+][C@@H](C)c1nc(C(C)(C)C)cs1
",2.4734,0.843728984697,4.127443290314991
"O=C(COC1CCCC1)NNC(=O)c1ccc(F)cc1Br
",2.3084,0.8124386036419999,2.1765526165208264
"O=[N+]([O-])c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21
",5.2138,0.444537265133,3.476279669810636
"COc1ccccc1C1(C(=O)NCC[C@H](O)c2cccc3ccccc23)CC1
",4.1199,0.6282842812489999,2.6777506155820223
"CCc1nc([C@@H](C)NC(=O)NNc2cccnn2)cs1
",1.8828,0.7364410768440001,3.2480002428290153
"N#Cc1ccsc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21
",2.83838,0.831854219645,2.9355416188142116
"CC(=O)NCCc1ccc(C(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1
",4.3821,0.562660265817,2.3614704328887104
"CCOc1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC
",3.4614,0.7185183663570001,3.428217358358689
"COc1ccc(CN2/C(=N\C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC
",1.4798,0.6863141085050001,3.6930909507895873
"C[S@@](=O)c1ccc(C[NH2+]C[C@@H]2CCN(c3ccccc3)C2)cc1
",2.0139,0.8845455710519999,3.771755425318166
"OCCc1cn([C@H]2CCO[C@@]3(CCSC3)C2)nn1
",1.0401,0.900383239031,4.538075647858383
"C[C@@]12CCC[C@@H]1[C@@H]1C[C@H](O)[C@@]3(O)C[C@H](O)CC[C@]3(C)[C@@H]1CC2
",2.8658,0.63981992814,4.4297297573940435
"CCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1-c1ccc(C)c(C)c1
",2.76166,0.604941848652,2.705115845926535
"COC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
",3.3171,0.757900612288,2.051627355579628
"Cc1ccc2cc(C#N)c(SCC(=O)NCc3ccccc3)nc2c1
",3.8234,0.6905369530359999,2.0781108515612576
"Cc1ccc(C(=O)NCC(C)C)cc1N
",1.96302,0.746805432459,1.7465946572654565
"CC[C@@H](NCc1[nH+]ccn1C)c1ccc(Br)cc1
",2.8426,0.898085693053,3.853401754829825
"COC(=O)C1(N(C)Cc2cccc3cn[nH]c23)CCCC1
",2.4805,0.876960721992,2.8813820819706315
"C[C@H](NC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O)c1cccc(Cl)c1
",3.9349,0.837489190901,3.3131451056786085
"CCN(Cc1cccc(C)n1)[C@@H]1CCC[C@@H]1[NH3+]
",1.37492,0.864136640998,3.8378402422216262
"COc1ccc(-c2ccc(C(=O)NC(C)=O)o2)cc1N
",1.8137,0.8380522241689999,2.164886145041788
"CC[C@@]1(CO)CCCN(c2nc(-c3ccc(C)s3)ccc2C(=O)[O-])C1
",2.47092,0.886763920809,3.550370351052045
"Cc1nn(C)c2c1NC(=O)C1(CCCC1)N2
",1.40532,0.701841669894,3.642605392421536
"C[N+]1=C2Sc3ccccc3N2C[C@@H](O)C1
",0.9715,0.670830405997,3.7644748301526136
"COc1ccc(NC(=O)[C@H]2CCC[NH+]2Cc2ccc(Cl)o2)cc1
",2.1276,0.883081751434,4.067239831956304
"O=c1cc(CSc2nnnn2-c2ccc(Cl)cc2)c2c(ccc3ccccc32)o1
",4.8676,0.22430152068000006,2.3308475459556157
"C[C@H](Cc1cccs1)NC(=O)c1ccc(-c2nc(C3CC3)no2)cc1
",4.0365,0.699931450998,2.6827369994036943
"C[C@H]1C[C@H]([NH+](C)Cc2ccc(N3CCCCCC3)cc2)CCN1C
",2.5644,0.907790528316,4.052070383955826
"CC/C(=C(/c1ccc(O)cc1)c1ccc(OCC[NH3+])cc1)c1ccccc1
",4.382,0.588311985363,2.5109230032581404
"Cc1ccc(NC(=O)c2cc3c([nH]c2=O)CC[C@H](C)C3)cc1C
",3.36884,0.876030404135,2.6893892381239617
"CC(C)[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
",-0.7842,0.802441579863,3.3430271478814197
"CCCC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1
",1.1806,0.886490698417,3.1623835614367595
"C[C@@H](NC(=O)CN1CC[NH+](Cc2ccccc2)CC1)C(=O)N1CCCCC1
",-0.0957,0.755014925055,3.5444201570177345
"CCC(=O)N[C@H](CCSC)C(=O)N(C)c1ccc2ccccc2c1
",3.4505,0.819068147941,2.6813889173892846
"O=C(NOCc1cccnc1)C(=O)Nc1cnc(-c2ccccc2)s1
",2.3916,0.542233262978,2.5834879063557783
"O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1
",2.0141,0.584723954872,2.539664471924473
"CC(=O)Nc1c(C)cc(NC(=O)N(C)C[C@H]2CCCO2)cc1C
",2.9045400000000003,0.8887197263109999,2.6958824043327527
"C[C@@H]1C(=O)NC(=O)CN1Cc1nc2ccc(N)cc2o1
",0.2569,0.615727716505,3.153324086091017
"CC[C@H](C)[C@H]([NH3+])c1ncc(-c2ccc(C)c(F)c2)[nH]1
",2.85332,0.867855152319,3.6733405033138724
"Cc1cccc(C[C@H](C)NC(=O)C2CCN(C3CC[NH+](Cc4ccccc4C)CC3)CC2)n1
",2.70514,0.680335800898,3.7264113227952103
"COCCNC(=O)NC(=O)C[NH+]1CC[C@H](C(=O)[O-])[C@@H]1C
",-3.4982,0.445908821092,4.890947578255796
"CC[C@H](C)CS(=O)(=O)c1nnc(N2CCOCC2)s1
",1.1945,0.8235725961750001,3.1883424353437317
"CCC1CCC(NC(=O)N2CCOCC[C@H]2C)CC1
",2.7756,0.8315567631730001,2.7710032964951576
"CC[NH+]1CC[C@H](N(C)Cc2cccc3c2OCO3)[C@H](C)C1
",1.1603,0.91284107645,4.5681413007324245
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)N1CCN(c2ccccc2Cl)CC1
",3.0699,0.7600394180779999,2.16708438398647
"C=CCc1cc(/C=N/NC(=O)Nc2ccc(F)cc2)cc(OCC)c1O
",3.8141,0.387903109,2.3769521448904256
"C[C@@H](C(=O)N1CC[C@@H](C)c2ccccc21)n1cncn1
",2.3795,0.842035871735,3.203211621764412
"C[C@@H](C(=O)c1cc(F)ccc1Br)c1ccncc1
",3.9696,0.7753679631139999,2.6675677276805043
"C[NH2+]Cc1cnn(CCOC)c1
",-0.7773,0.6587171142589999,3.6295551360684715
"CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccn1)[NH+]1CCC(C)CC1)c([O-])c1ccccc12
",3.94392,0.442816333468,4.178833092763471
"Cc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C)cccc3C)n2)cc1
",4.1277599999999985,0.651693205347,2.189652319600261
"c1ccc(Cc2nc(CN3CCC[C@H](C[NH+]4CCCCCC4)C3)no2)cc1
",2.3313,0.850027338643,3.7412324515608
"Cc1nc(C)c(C[S@](=O)Cc2ccccc2Oc2ccccc2)s1
",5.00114,0.596989969413,2.9039840354444935
"CC1(C)CC[C@H](CN2CCn3cc[nH+]c3C2)C1=O
",1.1231,0.7968120365479999,4.633301302341137
"CC(C)CN(C)C(=O)N1CCC(C(=O)[O-])CC1
",0.1561,0.72478990934,2.79110350491748
"CC(C)n1cc([C@@H](C)[NH2+][C@@H]2CCCOc3c2ccc2ccccc32)cn1
",4.1555,0.738162979821,4.022616457537039
"COc1cc(Cl)c(NC(=O)c2ccoc2C)cc1OC
",3.51092,0.916041570558,1.9467160751117178
"C[NH+](C)C1(CNC(=O)C[C@@H](c2ccccc2)c2ccccc2F)CCOCC1
",2.1576,0.769727646874,3.554205230966636
"Nc1ccc(Cl)cc1NCc1ccccc1
",3.5343,0.776304233705,1.5759397796961565
"C[C@@H](c1ccncc1)N(C)C(=O)c1cn(CC(N)=O)nn1
",-0.0084,0.8564752531640001,2.9526875401578945
"C#CCOc1ccc2ccccc2c1C[NH+]1CCCC[C@H]1c1ncon1
",2.5449,0.718857149261,4.430945432562014
"C[C@@H](CCc1ccccc1)NC(=O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",4.5477,0.566353195544,2.6444760052909886
"Cc1nn(CC(C)C)c(Cl)c1[C@@H]1CCCN1C(=O)C1C[C@@H](C)O[C@H](C)C1
",4.36802,0.744756256703,3.778323388615487
"COC(=O)c1cccc(CCNC(=O)N2CCCN(CC(F)(F)F)CC2)c1
",2.2953,0.7893119004000001,2.195700115684176
"O=C1CCc2cc(C(=O)N3CC[NH+](Cc4ccco4)CC3)ccc2N1
",0.7052,0.879657415389,3.4174246819089933
"COc1ccc(C[NH+]2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1O
",3.53012,0.7158565359319999,4.145992529830059
"CC(C)(C)OC(=O)c1ccc(C(=O)NC2CCCC2)cc1
",3.3143,0.853086655593,1.7539200130051142
"COc1ccccc1C[C@@H](C)N(C)C(=O)c1nnn[n-]1
",0.5406,0.806627996832,3.7735402948822254
"CCCN(CC1CC1)C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
",3.9391,0.791842027526,3.227196126967087
"O=C(c1ccccc1)C1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1
",2.6754,0.802869401735,3.9139124282361015
"COCCNC[C@H]1CCC[NH+]1Cc1ccc(O)cc1
",0.1755,0.631911863456,4.310449002506987
"COc1ccc(CC[C@@H](C)NC(=O)NNC(=O)c2cc(C)oc2C)cc1
",2.87034,0.686323077457,2.643415252690712
"CC(C)c1ccccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
",5.4551,0.553662577975,2.0305796600472785
"Cc1c(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1
",5.58962,0.331878407807,2.3046461178763487
"O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)NCc1cccnc1
",5.5563,0.340452754158,2.375165708364019
"COc1cc(/C=C2\N=C(c3cc(Cl)cc([N+](=O)[O-])c3)OC2=O)ccc1OC(F)F
",4.2027,0.286168680289,2.6093018445981477
"CCOCCO[C@H]1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)C1
",1.6655,0.72380006488,4.873308215188258
"C[C@H]1CN(CC2CC[NH+](Cc3ccc(-n4cncn4)cc3)CC2)C[C@@H](C)O1
",1.1714,0.869175780375,4.228503395344702
"C/C(=C\C(=O)N1CCC[C@H](N2CCNC2=O)C1)C(C)(C)C
",1.995,0.795813235644,3.2902082298130666
"C[C@H]1CC[C@H](C(=O)Nc2cc(C(C)(C)C)sc2C#N)O1
",3.42328,0.889475090002,3.87357086602892
"CC(C)(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccc(Br)cc1
",2.5463,0.738470295011,2.441987661516009
"N#Cc1ccc(NC(=O)CN2CC[NH+](Cc3ccon3)CC2)cc1Cl
",0.53888,0.8282787950830001,3.550882005407411
"COc1ccc([C@@H]2CCCCCN2C(=O)N[C@@H](C)c2ncc(C)s2)cc1
",4.84802,0.7971934819320001,3.040312973129556
"CCOC(=O)C(=O)N1CCN(c2cnc3ccccc3n2)CC1
",0.8415,0.613434157877,2.1821866261206875
"CC[C@H](CNC(=O)c1ccc(/C=N/OC)cc1)c1ccccc1
",3.5905,0.611796786011,2.5211190676694173
"CCN(C(=O)c1cc2ccccc2n1CCOC)c1ccccc1C
",4.26282,0.646446715856,2.2097311928396977
"CC[NH2+][C@H](C=C(C)C)Cc1ccccc1C
",2.45562,0.730814167116,3.7501442036103487
"Cc1ccc(S(N)(=O)=O)cc1-c1nc(C2CC2)nn1-c1ccccc1
",2.76752,0.7753423633679999,2.2955646427700493
"CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2ccccc21
",3.6459,0.66701607096,2.353004489463661
"O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1
",4.0614,0.5421138940510001,2.2582011817713528
"Cc1cc(C)cc(C[C@H](C)NC(=O)Cc2ccccc2O)c1
",3.29894,0.873942933917,2.4259901103255364
"CS(=O)(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)nc1
",3.1178,0.8791224306890001,2.0191222129563844
"C[C@H]1CC(C(=O)NCC2(c3cccc(Br)c3)CC2)C[C@H](C)O1
",3.8005,0.8536598608820001,3.2850070112626577
"CC(C)(NC(=O)NC[C@]1(C)CCCO1)C(C)(C)C(=O)[O-]
",0.4094,0.781666825912,3.8839295171983697
"CC(=O)NCCNC(=O)NCCC(=O)NC1CCCCC1
",0.2607,0.5194758392759999,2.032890556546903
"COc1cc(OC)cc([C@H]2CCN(C(=O)c3c(F)cccc3Cl)C2)c1
",4.126,0.788389217087,2.5582954059971
"COc1cc(OC)c(NCc2cn[nH]c2-c2cccc(C)c2)cc1F
",4.1535199999999985,0.6796172733920001,2.2771444106078444
"CSc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cn1
",2.8469,0.801200394273,2.2924838289178897
"CC(C)[NH2+][C@]1(CO)CCC[C@H]([NH+]2CCCC2)C1
",-0.6894,0.626387065983,6.0205883191447045
"CCc1nnc2c(Nc3cc(OC)c(Cl)cc3OC)nc3ccccc3n12
",4.2541,0.53243394191,2.390516771028832
"CC[C@H](C)CS(=O)(=O)NCCc1nc2ccccc2s1
",2.8043,0.8495554251340001,2.8587545805965107
"N#Cc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
",1.70038,0.867573644246,2.1622486359599584
"Cc1cc(C(=O)N/N=C/c2ccc(C)s2)[nH]n1
",1.85194,0.646773453939,2.7761627356867087
"COc1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3nncn3c2)cc1
",3.44182,0.478190675681,2.3607937445054703
"C[C@@H]1CCC/C(=N\NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C1
",4.4430000000000005,0.786349134132,3.063863505588005
"C=C(C)CN(CC)c1ccc(F)cc1C(=O)[O-]
",1.5916,0.735582411138,2.894906581840555
"CCNC(=O)[C@H](C)NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
",1.4222,0.814017838171,3.0565367250650723
"C[NH+](C)CCNC(=O)C1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
",0.211,0.587839962896,2.975843992801206
"CCN(CC)c1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1
",3.49702,0.836955963689,1.97301843074678
"C[C@H]1CCCN(C(=O)C2CCN(C(=O)C3CC3)CC2)C1
",1.8935,0.778536669208,2.4350523827943125
"CC(C)CCC(=O)NNC(=O)CSc1nc2ccccc2o1
",2.5035,0.629887159253,2.211822860908841
"CC(C)[C@H](NC(=O)N1CCC1(C)C)c1nnc2n1CCC2
",2.1153,0.931085885789,3.3960222881685045
"Cc1ccc(CNC(=O)N[C@H]2CCN(C)C2=O)c(N(C)C)c1
",1.09092,0.886630977438,2.854698735798422
"Cc1nn(C)c(Oc2cccnc2)c1CN1CCO[C@H]([C@@H]2CCCO2)C1
",2.29562,0.818688189135,3.476120862395339
"C=C1c2ccccc2NC(=O)N1C[C@H](c1c(F)cccc1Cl)[NH+](C)C
",3.1831,0.850372059842,3.764156313784964
"Cc1cc(N)n(-c2cc(NC[C@@H]3CC[C@H](C(=O)N(C)C)O3)ncn2)[nH+]1
",0.01972,0.811527917953,4.4795538526016685
"C[NH2+]Cc1c(C)nn(Cc2nc(C(C)(C)C)cs2)c1C
",1.99544,0.941825637689,3.455705538981181
"COc1ccc(N2C([S-])=C(C#N)C(=O)NC23CCC(C)CC3)cc1
",2.81988,0.831816162731,3.671816701545428
"COc1cc(OC)c(NC(=O)N(Cc2cc(=O)[nH]c3ccccc23)CC(C)C)cc1Cl
",4.8888,0.5207174729140001,2.3937360828510545
"Cc1cc([C@H](C)[NH2+][C@H](C)c2nc3ccccc3n2C(F)F)c(C)s1
",4.4953400000000014,0.6909752677509999,4.009448946888572
"C[C@@H]1CCCC[C@@H]1NC(=O)Cn1ccccc1=O
",1.5432,0.8900723203890001,2.7568557153322626
"CN(Cc1nccs1)C(=O)NCc1ccc(OCC(F)(F)F)nc1
",2.8208,0.8544794191539999,2.591797901578998
"CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1
",-0.2091,0.6819819384370001,4.0552708783358185
"Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)Nc4ccc(Cl)cn4)C3)o2)cc1
",3.90332,0.586892693556,2.785440733047737
"CC(C)(CNC(=O)/C=C/C1CC1)Cc1ccccc1
",3.3377,0.763827318622,2.395151410868495
"CCCCNC(=O)c1nnn(-c2ccc(C)cc2)c1-c1ccco1
",3.36562,0.6922142480140001,2.23975855649838
"CN(C/C(N)=N/O)Cc1nccs1
",0.3213,0.324837604639,2.8311243653934426
"CCc1nc(-c2cc(NC(=O)c3ccc(Cl)cc3)c(C)s2)no1
",4.57462,0.716861450381,2.2585632049264976
"COc1ccccc1-n1cnnc1SCc1cc(Cl)c2c(c1)OCCCO2
",4.3829,0.56396530842,2.479424306531301
"O=C(CCCn1nc(-c2cccs2)ccc1=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1
",4.3599,0.421863948634,2.6883013495972463
"CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1cccc(Cl)c1
",2.3265,0.873896906123,2.8463259022409115
"Cc1nc(-c2ccccc2)ccc1C(=O)NCc1ccc(C(N)=O)cc1
",3.08592,0.735889231542,1.8360442503784211
"COC(=O)[C@@H](OC(=O)c1ccsc1)c1cc(Cl)cc(Cl)c1
",4.126,0.7525080841930001,2.8509421820677083
"CN[C@@](C)(CC[NH+](C)C1CCC(C)(C)CC1)C(=O)[O-]
",-0.412,0.715534523029,5.124246373136359
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N1CCC[C@H]1C[NH+]1CCCCC1
",0.9182,0.850511590667,4.585338068873074
"CC(C)(C)c1nc(CSc2ccc(N)cn2)cs1
",3.7101,0.845807761627,2.633506195222683
"O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1
",2.597,0.722156399397,3.5103685982061292
"Cc1ccccc1CCNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21
",2.85792,0.863194896231,2.539318838969299
"O=C1C[C@@H]([NH+]2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1ccc(Cl)cc1
",2.5712,0.652031714604,3.770832276071344
"Cn1c(NCCOc2cccc(F)c2)c(C#N)c(=O)n(C)c1=O
",0.58568,0.8304105564759999,2.4008562564903184
"NNC(=O)CN1CC[NH+](Cc2ccccc2Cl)CC1
",-0.9696,0.397447262718,3.5306566358322096
"CCc1ccccc1N1C[C@@H](C(=O)N(C)c2cccnc2N(C)C)CC1=O
",2.7259,0.812440866266,2.9742388789112257
"C[C@H]1CCCN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)C1
",3.8361,0.73277530781,3.613262913984478
"CCC[NH+]1CCc2nc(NC#N)nc([O-])c2C1
",-1.20582,0.532673642246,5.403053306606068
"CC(=O)NCCNC(=O)NCc1cc(Br)ccc1F
",1.5235,0.722608509594,2.028601014530434
"COc1ccccc1CSc1nnc(NC(C)=O)s1
",2.7974,0.674304843781,2.013187405062979
"Cc1cccc(C)c1OCC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",2.15424,0.895144531102,3.0257626091790812
"O=C(Nc1ccc([C@H]2C=c3ccccc3=[NH+]2)cc1)C1CC[NH+](C2CCC2)CC1
",-0.2919,0.6993362821870001,4.5045128669891525
"CCNC(=O)CN1CCN(C(=O)c2cccc(-n3cccc3)c2)CC1
",1.3712,0.903997493543,2.080747390022797
"O=C1CCC(=O)N1c1cccc(Cl)c1
",1.9934,0.667200066253,1.8576675679406591
"Cc1cccc(C2=NO[C@@H](Cn3c(=O)[nH]c4cc5c(cc4c3=O)OCO5)N2)c1
",1.03462,0.7127305221019999,3.5037465130179197
"Cc1cccc(CN(CN2C(=O)NC3(CCOCC3)C2=O)C2CC2)c1
",2.01792,0.835210654003,3.016980092578125
"CC[NH+](CC)CC(=O)NCC(=O)c1ccccc1
",-0.0898,0.683915053988,3.1411948106072987
"C#CCCN1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1
",1.9178,0.7599910780600001,2.351395875074079
"C[C@@H]1CCN(c2ccc(NC(=O)N(C)Cc3cnn(C)c3)cc2)C1
",2.9302,0.930885820428,2.6566863273980648
"Cc1nn(-c2ccccc2)c(C)c1N[C@H](C)C(=O)Nc1ccc(F)cc1F
",4.20644,0.6794029986679999,2.5565742635266115
"C[C@@H](c1cccnc1)N(C)C(=O)Nc1ccn(CCCC(=O)N(C)C)n1
",2.3714,0.82412280985,3.0150383296137875
"C[C@H](Cc1ccc(O)cc1)NC(=O)NCCCc1nnc2n1CCCCC2
",2.5731,0.650924230245,2.8255793286153685
"CCC[C@@H]1C[C@@]1(O)c1cccc(Cl)c1Cl
",4.001,0.8226253096160001,3.3917160193350817
"C#CCCCC[NH2+][C@@H]1CCN(C2CC2)C1
",0.59,0.508472522895,4.473101663784098
"CCN(Cc1ccccn1)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O
",2.0241,0.788480329059,2.7798196917113844
"C[NH+](C)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)C1
",-0.4269,0.7699139443780001,4.016513212673946
"CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(=O)Nc1ccc(C)c(NC(C)=O)c1
",3.91462,0.6945809386049999,3.6771013455880914
"COCC(=O)N(C)CC1CC[NH2+]CC1
",-0.9354,0.66960278534,3.8439338401300085
"C[C@@H](c1ccc(F)cc1)N1C[C@H](C(=O)[O-])CC1=O
",0.4851,0.7997851109630001,3.284782689198733
"Cc1sc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c(C#N)c1C
",3.88162,0.857931660019,2.7531944408752658
"O=C([O-])[C@H]1Cc2cc(Cl)ccc2O1
",0.3934,0.668979607746,3.146419744005108
"C[C@@H](Cc1cccs1)C(=O)NCCc1csc(-c2ccccc2)n1
",4.4091,0.6521264568399999,2.6693503804038823
"Oc1ccccc1/C=N\c1ccccc1-c1nc2ccccc2[nH]1
",4.6861,0.515251273136,2.2687069101655317
"O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1cc2ccccc2o1
",4.3691,0.381956460373,3.1936014158354986
"CC[C@@H]([NH2+]Cc1cccc(-c2n[nH]c(C)n2)c1)c1ccc2c(c1)OCCO2
",2.76602,0.7002174641519999,3.6511343881614713
"Cc1oc(-c2ccsc2)nc1COc1ccc(C(N)=O)cc1
",3.38942,0.767314457089,2.197932148395548
"CNC(=O)[C@H](NC(=O)[C@@H]1CN(C)CCO1)c1ccc(F)c(F)c1
",0.1987,0.849500108061,3.2537670047834766
"Cc1cc(C)c(N2C(=O)NC(=O)/C(=C/NCC[NH+]3CCCCC3)C2=O)c(C)c1
",0.7369600000000001,0.403367411105,3.693281509159705
"CC(C)CCOc1cccc(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)c1
",2.3964,0.831092380212,3.7837619994036937
"CC[C@@H](C)Nc1ncnc2c1oc1ccccc12
",3.5864,0.742126393917,2.732975893360978
"CN(CCC(F)(F)F)C(=O)c1cccn1CC(=O)[O-]
",0.2624,0.7937975051010001,3.1005877127552868
"CCN(C)c1cccc(Nc2cncc(C(N)=O)n2)c1
",1.7752,0.871821491792,2.4366204657211075
"O=C(COc1ccc(F)cc1Cl)Nc1nccs1
",2.9531,0.931185466206,1.9342832992950816
"COc1ccc(Br)cc1CO/N=C/c1c(C)[nH]c(=O)[nH]c1=O
",1.69342,0.625157699069,2.697852991486883
"C[C@H](c1ccccc1)[S@](=O)Cc1coc(-c2ccccc2)n1
",4.3515,0.673701028773,3.1558039887216736
"Cc1cccc(C[NH2+]C2CC2)c1C
",1.52924,0.7257808485959999,3.4275705192395947
"COc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(=O)NC2CC2)c(OC)c1
",0.0952,0.67720114863,3.729970399282331
"CCCCC(=O)[C@H](C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",3.22988,0.897811712471,3.1518776367926007
"COc1ccc([C@H]([NH3+])c2n[nH]c(C)n2)cc1OC
",0.46162,0.8408036742470001,3.354663727680504
"CCOc1ccc(Nc2nc(N)nc(C[NH+]3C[C@H](C)C[C@@H](C)C3)n2)cc1
",1.6569,0.734422764183,4.0628439502605325
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)Cc1ccccc1C
",2.77562,0.683159539412,2.730839635433833
"CCOC(OCC)C(=O)c1cccc(C)c1C
",2.88524,0.558027946071,2.394254207258616
"CCn1nc(C)c(Cl)c1C[C@H](CO)c1cccc(Br)c1
",3.94592,0.849808544655,2.9217005446324755
"COC(=O)c1cncc(C(=O)NCCn2c(=O)[nH]c3ccccc32)c1
",0.9412,0.6824120893979999,2.2128826554615824
"CCOC(=O)c1n[nH]c2c1C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
",1.2952,0.390328640696,2.6174342025914172
"CC[C@@H](NC(=O)N[C@H](C)c1cccc(-n2cccn2)c1)c1nccs1
",3.8403,0.6833875510519999,3.194915281173098
"Cc1cc(C)n(C[C@H]2CCCC[NH+]2Cc2noc(C3CC3)n2)n1
",1.39794,0.915118569698,4.5089384333549045
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)c2ccnc(C3CC3)n2)C1
",1.0331,0.8645327140569999,4.7591828559006295
"COCC[C@@H](C)C(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccccc1
",3.6457,0.826630623272,2.8808241227185936
"CC(C)N1CC[C@@H]([NH+]2C[C@@H](C)C[C@H](N)C2)C1
",-0.2789,0.7025102107760001,5.310145054778625
"O=C1CCCC[C@H]1Sc1nnc(C2CC2)n1-c1ccccc1
",3.7485,0.837261464798,2.7991889281061155
"O=C(CCc1nc2ccccc2o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.0977,0.619697678848,2.192012494276652
"CC/C(C(=O)[O-])=C1\CCc2ccccc21
",1.5463,0.6872189677509999,3.0148990528698505
"Cc1ccc2sc(N(Cc3ccco3)C(=O)C3=COCCO3)nc2c1C
",3.92754,0.672859499221,2.788086104848276
"O=C(NCc1cccc(COC2CCCC2)c1)c1nn(-c2ccccc2)c2c1COC2
",4.2917,0.597203000331,2.527832967816444
"Cc1nc(-c2cc(C(=O)N(C)[C@H]3CCC[C@H]3S(C)(=O)=O)co2)cs1
",2.74922,0.8244055987100001,3.751297897937525
"Cc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
",4.46802,0.849850643814,1.8788951955179185
"Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1
",3.8503,0.783316040815,2.1112433596759757
"CC(C)[C@@H](CO)NC(=O)Nc1cccc(CO[C@@H]2CCC[C@H](C)C2)c1
",3.9203,0.675918172243,3.1962371582351405
"CC[C@@H](NC(=O)C1CC[NH+](C2CCCCC2)CC1)c1cn2cccnc2n1
",1.9242,0.850232368476,4.255671486506163
"O=C(CN1CCc2cc(F)ccc2C1)NC1CCC2(CC1)OCCO2
",1.9857,0.912400911789,2.970592031015917
"CCC(=O)N1C(=O)OC[C@@H]1C(C)C
",1.3998,0.659743192619,3.0160048118784117
"O=C(Nc1ccccn1)c1cc(=O)c(OCc2ccc(Cl)cc2)co1
",3.5195,0.738624178602,2.1797666207920265
"Cc1c(N(C)CC(=O)NC(C)C)cc(N)cc1S(N)(=O)=O
",0.18542,0.6871224868970001,2.6111179794065293
"CC[C@@H](CSC)NC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1
",3.2535,0.7689377487729999,2.62856232443078
"CC[C@@](C)([NH3+])c1nc(-c2ccn(C)n2)no1
",0.3372,0.829391560129,3.9543340637502093
"COC1CCN(C(=O)c2ccc(-c3nc(C)n[nH]3)cc2)CC1
",2.03112,0.945752134929,2.4026222582856587
"O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCc2cc(Cl)cc(F)c21
",2.2559,0.7325668716060001,3.2053428719715638
"CC[C@H](Nc1nnnn1-c1ccccc1)C(=O)NC[C@@H]1CCCO1
",1.148,0.8008038736380001,3.105915420415045
"COc1ccc(C[NH+]2CCC[C@H](N3CCOCC3)C2)cc1Cn1cccn1
",0.8195,0.829750103757,4.099089814526785
"O=C1CSc2ccc(C(=O)Nc3ccc(F)cc3F)cc2N1
",3.2613,0.87812061114,2.1456806772860126
"O=C(Cc1ccc(F)c(F)c1)Nc1cnn(CC(=O)NC2CCCC2)c1
",2.4013,0.828784146832,2.1945062046403763
"COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)c1ccc(Br)s1
",3.318,0.77616644629,3.1332976197783147
"CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)C2CCN(S(C)(=O)=O)CC2)C1
",2.3399,0.778501929363,3.173012079561545
"CC[C@H]1c2cccn2CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O
",3.9501,0.6249289600600001,3.5754338137988317
"Cc1nn(CCNC(=O)[C@H](C(C)C)N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c(C)c1C
",2.76046,0.7189119028919999,4.499836575951163
"Nc1nc(NCCO)cc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)n1
",1.7233,0.556037798948,2.9785368113951662
"O=[N+]([O-])c1ccc(-c2nc(CN3CC[NH+]4CCCC[C@@H]4C3)co2)cc1
",1.5028,0.678940326701,4.237385407621991
"CCNC(=O)[C@@H]1CCCN(C(=O)N[C@@H](CCCO)c2ccccc2)C1
",2.0579,0.709219540793,2.8688941002413535
"CN(Cc1nccs1)C(=O)C(=O)Nc1ccc2c(c1)COC2
",1.7704,0.8823233138330001,2.6716046758680747
"Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1cccnc1-n1cccn1
",3.70732,0.5716619710490001,2.3429567310687904
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@@H](C)Cc2cccc(F)c2)C1
",1.9346,0.8165023524130001,3.2530818140214386
"CCCNC(=O)c1ccc(NC(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)cc1Cl
",2.3046,0.572471857512,3.6630314942958417
"CCOC(=O)[C@H](C(=O)OC)[C@@H]1CCS(=O)(=O)C1
",-0.2266,0.532058507372,3.338683703760088
"Cc1csc(C2CC[NH+](Cc3cccc(-c4cccnc4)c3)CC2)n1
",3.47602,0.763708727683,3.3907674523928595
"CCOC(=O)C[C@@H](C)CNC(=O)C(C)(C)C
",1.7380000000000002,0.736053730179,2.683751733884952
"Cc1n[nH]c(C(=O)Nc2cc(C(=O)[O-])[nH]n2)n1
",-1.54798,0.623166061427,3.508577874802913
"C[C@@H](OC(=O)Cc1c[nH]c2cc(Cl)ccc12)c1nccs1
",4.1247,0.7074886119670001,2.9266082298130662
"COc1ccc2c(c1)C(=O)N(C)[C@H](c1cccc(OC(F)(F)F)c1)N2
",3.7901,0.8856853182080001,2.8493509626143947
"C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl
",4.133,0.68554368063,2.7583338529883217
"O=C1/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C([O-])=NC(=S)N1c1ccccc1F
",3.9201,0.351821978243,3.141516257446104
"Cc1ccc2[nH]c(C)c([C@@H](O)C[NH+]3CCc4ccccc4C3)c2c1
",2.45934,0.680957927518,4.099380628250689
"COc1ccc(CNC(=O)c2cnc(C)nc2C)cc1OC
",2.04064,0.91887135654,1.9408133950177788
"COc1ccc2c(c1)[C@H]([NH2+][C@H](C)CCN1CCOCC1)CCCO2
",1.5831,0.865166583452,3.789130145689772
"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc(F)cc1F
",2.108,0.891344679191,4.475779629537846
"c1cc2cc(-c3ccoc3)ccc2[nH]1
",3.4279,0.6021391942109999,2.295963003274556
"Cn1cc(/C=C/C(=O)N2CCc3cc(F)ccc3C2)c(=O)n(C)c1=O
",0.8212,0.770837674677,2.531594379989352
"C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[NH+]1CCC(O)(C(F)(F)F)CC1
",-1.3497,0.6146694064320001,4.726755079004337
"CC[NH+]1CCC[C@H]1CNC(=O)c1cc2ccccc2[nH]c1=O
",0.3251,0.778852658805,4.049831907677716
"CO[C@H]1CCC[C@@H](OC(=O)[C@@H](C)NC(C)=O)C1
",1.0118,0.7589176173190001,3.263270716990311
"CC[C@](C)(CO)[NH2+]Cc1ccc(SC)cc1
",1.6329,0.747995638435,3.9390655322816763
"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[NH+](CC(N)=O)CC1
",-0.8045,0.7785648490189999,3.992161750662597
"C[C@@H](c1ccc(F)cc1)N1Cc2cc(NC(=O)c3ccccc3F)ccc2OCC1=O
",4.6993,0.6338155728989999,2.7497134178783984
"O=C([O-])c1ccc(S(=O)(=O)Cc2cccs2)c(F)c1
",1.2246,0.860846504858,2.8038205411576547
"O=C(c1ccc(Br)cc1)N1CCC(Nc2ccccc2)CC1
",4.1658,0.8577225258869999,1.7251423475713707
"C[C@H]1CN(C(=O)C(=O)NCC#N)C[C@H](C)O1
",-0.73802,0.491613532994,3.3539811249959506
"CC(C)[NH+]1C[C@H](C)[C@@H](N[C@@H](C)[C@H](OC2CCOCC2)c2ccccc2)C1
",2.213,0.7836936891130001,4.761218123050993
"COC[C@H](O)C[NH+]1CCC(NC(=O)NCc2ccn(C)c2)CC1
",-1.1211,0.539795185426,4.2143271042482215
"C[C@H](NC(=O)Nc1cc(C(=O)N(C)C)ccc1F)c1cnn(C)c1
",2.1437,0.902796886698,2.6728094843768333
"CC(C)CC(=O)Nc1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)cc1
",2.9058,0.785586428487,2.815344051783676
"CN1CCC[C@]2(CCN(C(=O)c3ccc4ccccc4n3)C2)C1=O
",2.3193,0.810290713132,3.2641820896414444
"S=C(S)NC1c2ccccc2-c2ccccc21
",3.5607,0.583854517109,2.309057790631764
"C=CCNC(=O)Nc1ccc(Cl)c(Br)c1
",3.41,0.806104145385,2.143121486533749
"O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(-n2cnnn2)cc1
",2.4386,0.529880894586,2.3546578849149444
"CC(=O)Nc1ccc2c(CSc3nnc(CC4CCCC4)[nH]3)cc(=O)oc2c1
",3.8945,0.466638000175,2.7826571173122367
"CCC1CCC([NH+](C)[C@@H]2CCCC(C)(C)[C@@H]2O)CC1
",2.4095,0.807225440693,4.757074020274477
"C1CCC([C@@H]2C[C@@H]2[NH2+]C2CCN(CCN3CCOCC3)CC2)CC1
",1.3152,0.802749058082,3.964189156678781
"CCCc1ccc(O)c([C@@H]([NH3+])CO)c1
",0.62,0.672712361534,3.4560962072187835
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)/C=C/c3c(C)nn(C)c3Cl)C2)cc1
",3.80832,0.742087753676,3.2574723806139616
"O=[N+]([O-])c1ccc2c([C@H](O)[C@@H]3CCC[NH2+]C3)c[nH]c2c1
",1.0829,0.585637908093,4.2513047391733165
"Cc1c([N+](=O)[O-])cc(C(=O)N(C[C@@H]2CCCCO2)C(C)C)cc1[N+](=O)[O-]
",3.23112,0.555434474858,2.9581912417017002
"CCn1cc(C(=O)Nc2cc(C)nn2-c2ccccc2C(F)(F)F)cn1
",3.66822,0.7485294337970001,2.406808335617507
"COC(=O)c1cc(C)ccc1NC(=O)/C=C/SCc1ccco1
",3.76022,0.625677695377,2.5233442700152544
"N[C@H](c1ccccc1C(F)(F)F)[C@H]1CSCCS1
",3.5538,0.881177814289,3.747779932526832
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)NCc1ccco1
",3.3898,0.8878693170849999,3.167229655187638
"ClCc1nc2cc(Br)cnc2n1C[C@@H]1CCCCO1
",3.5017,0.7820802587029999,3.0320658605977204
"Cc1nc(C2CC2)nc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c1C#N
",3.2748,0.5667952763449999,3.0386481050109424
"CCc1ccc(CN2C(=O)c3cc(-c4ccccc4)nn3C[C@@]2(C)C(=O)NCc2ccccc2)cc1
",4.8436,0.395187245639,2.8602720147021863
"O=C(NCCc1ccccc1)c1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)c1
",3.4085,0.579357797389,2.1628560112947053
"CCn1nc(C)c(Cl)c1C[C@H]([NH3+])C(CC)(CC)N(C)C
",2.13822,0.8416702350220001,4.136925375186537
"COC(=O)C[C@H](NC(=O)N[C@@H]1CCCCC1(C)C)C(=O)[O-]
",-0.064,0.712021764925,3.6948071159780764
"CNC(=O)c1ccc(NC[C@@H](C)Sc2ccccc2)c([N+](=O)[O-])c1
",3.5471,0.444553626161,2.6369964948864144
"CC[C@@H](Nc1ccc(C(=O)NC)n[nH+]1)C(=O)[O-]
",-1.8043,0.6673900147590001,4.621585037375299
"O=C(NCc1cccc2ccccc12)[C@@H](O)c1ccccc1
",3.1896,0.763941485145,2.194901668490731
"C[NH+](C)CCN1C[C@@H](C(=O)N2CC(Oc3ccccc3F)C2)CC1=O
",-0.5917,0.7771624015719999,3.6120412636177406
"C[C@@]([NH2+]CCC1CC1)(C(=O)[O-])C(F)(F)F
",-0.5792,0.7083675133,4.670116756524896
"C[C@@](NC(=O)CS(C)(=O)=O)(C(=O)[O-])C(F)(F)F
",-1.7819,0.693688951588,3.847568151821828
"COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCN2[C@H]1c1ccc(N(C)C)cc1
",3.9244,0.7719120824169999,3.175342840842573
"CC(C)c1nc(C2(NC(=O)CCCn3ccnn3)CCCC2)no1
",2.1504,0.83677345368,2.9847458474682806
"C[NH+](C)C1(CNc2ncccc2C(F)(F)F)CCOCC1
",1.206,0.888684327777,3.6250367238804464
"C[C@H](O)c1ccn(CC[C@@H]2CCCO2)c1
",2.1105,0.8270222095890001,3.4673113856250595
"CCOc1ccc2nc(N3CCC(C(=O)NC4CCCC4)CC3)sc2c1
",3.9702,0.831749148952,2.171834752621555
"Fc1cccc(OCC[NH2+]Cc2cc[nH]c2)c1
",1.2962,0.736246901679,3.4092019664559405
"C[C@H](CNc1nc(-c2ccncc2)nc2c1CCC2)N1CC[NH+](C)CC1
",0.6579999999999999,0.841874885538,3.9271550300186466
"Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(-c2ccccc2)n1
",2.47292,0.590631451504,2.130851765148634
"O=C(NCc1cccnc1)c1cn(-c2ccccc2)c2ncccc12
",3.3505,0.613177359087,2.077998637424044
"Cc1ccc(-c2nnco2)cc1NC(=O)c1csc2c1CCCC2
",4.23762,0.7437249337240001,2.4975730237702383
"Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCC(C)CC3)c3ccccc32)c1C
",4.1291400000000005,0.649481277319,2.2055925116267048
"Cc1c(NCc2nccn2C(F)F)cccc1N1CCOC1=O
",3.15532,0.905750731216,2.725153027411704
"CC(C)[C@H]([NH3+])Cc1nc([C@H]2CSCCS2)no1
",1.3997,0.908159943083,4.7120171652985485
"c1ccc(SCCOC2CCCCC2)cc1
",4.128,0.539990904442,1.9412628984252545
"COc1ccc(-c2nc(NC(=O)c3cc(F)ccc3F)sc2C)cc1
",4.65762,0.70367224674,1.9792710163964229
"FC(F)(F)c1ccc(NCc2ccc(OCc3cccnc3)cc2)nc1
",4.6865,0.663051771314,2.0678904125405837
"CN(C)C(=O)COc1ccc(NC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1
",0.4369,0.8350279058040001,4.741695619396831
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCC1
",3.28274,0.847396471386,2.17275777440422
"Cc1ccc([C@@H](C)[NH2+]C[C@@H]2CC[C@H](C(N)=O)O2)cc1F
",0.79142,0.851333130006,4.3251001190483365
"CCN(C[C@@H](C)C#N)C(=O)Nc1ccc2c(c1)CCO2
",2.63498,0.913676678765,2.8411773827943136
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)Cc1cccs1
",3.2476,0.8339411153759999,3.1392475858530293
"CCC(CC)NC(=O)[C@H](C)[NH+]1CCC(CN2CCOCC2)CC1
",0.3068,0.72406223499,4.007471956319227
"COC[C@H](NC(=O)Nc1c(C)ccn(C)c1=O)c1ccc(F)c(F)c1
",2.48112,0.868519898373,2.973562678136725
"C[C@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C[C@@H]1O
",1.1102,0.909171467374,3.1620315115824718
"O=C(Cn1c(=O)oc2ccccc21)Nc1c(Cl)cccc1Cl
",3.54,0.776319151903,2.012103257931175
"C[C@@H](CO)[C@@H](C)NC(=O)NCc1ccc(C[NH+]2CCCCCCC2)cc1
",1.8517,0.6020324636659999,4.079758711175294
"CCCN1CCC2=NC(SCC(=O)Nc3ccc(C)c(Cl)c3)=NC(=O)[C@@H]2C1
",3.38922,0.796873279153,3.375522959882886
"CS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(F)cc3)nc12
",2.8179,0.555701892961,2.4239599973086907
"O=C([O-])c1cc(N2CC[NH2+]CC2)[nH+]c2ccccc12
",-1.5992,0.7473287017970001,4.931754398069971
"O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
",4.4621,0.566461789527,3.328848676070584
"Cn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccco1
",2.3257,0.791680084503,2.3251166207920266
"CCN(CC)C(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1
",4.0947,0.766177952253,3.1039484098664003
"Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1Cl
",3.1533,0.68896512823,2.154912552991973
"CCn1nc(NC(=O)COc2ccccc2)c2cc3cc(C)ccc3nc21
",3.93032,0.5657157452539999,2.207072707400151
"Cc1cccc(CC(=O)Nc2ccc(NC(=O)[C@H](C)n3nc(C)cc3C)c(Cl)c2)c1
",4.84266,0.56794615617,2.5932894298855373
"CCOC(=O)c1nnc2ccccc2c1N1C[C@H](C)O[C@@H](C)C1
",2.4201,0.810608115441,3.167279498443663
"CCc1c(C)sc(N[C@](NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N
",2.4702,0.619004303603,3.3931830213113616
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2ccc(C)c(Cl)c2)C1
",2.0352200000000003,0.8885350073080001,3.820206206542684
"COc1ccc([C@H](C)N(C)C(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)cc1
",5.2304,0.652332016614,3.0085515491732884
"C[C@H]1CN(C(=O)c2ccc(SCc3cccnc3)cc2)C[C@H](C)S1
",4.3399,0.7295467864040001,3.0905719325985137
"COC(=O)c1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)cc1
",3.7225,0.4998254858560001,2.1399402586944305
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",3.7905,0.8000410231389999,2.0273214702903553
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",4.3071,0.872798899439,2.7589423240995963
"CC1(C)CC[NH+](CCC2CC[NH2+]CC2)C1
",-0.3353,0.661830190225,5.998319910653508
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",4.7062,0.528492340783,2.73793934588786
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"C#CCN1C(=O)N=C(N)[C@H]1C1CCCCCC1
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",0.9076,0.769134981732,5.057588267896122
"CC(C)CSCC[C@H]1CCC[C@@]1(C#N)NC1CC1
",3.5801800000000004,0.697862756731,4.0629267017576005
"C[C@@H]1C[C@H](N)C[NH+](Cc2ccc(N(C)C)cc2)C1
",0.5046,0.833285728761,4.577763721676786
"CC1(C)CCC[NH+](Cc2ccc(C(=O)[O-])cn2)C1
",-0.35,0.8239793146269999,4.7409572661420425
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",4.5396,0.8127903433239999,2.8485171084737284
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"NC(=O)CCSc1ccccc1NC(=O)c1ccc(Br)cc1O
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",2.6162,0.7950670094840001,3.725261949863509
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",1.7709,0.742504644005,3.180594953274089
"O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\[C@@H]1C=NN=C1c1ccccc1
",4.5593,0.641530814197,3.415379851444833
"C[NH2+][C@@]1(C(=O)OC)CCC[C@@H](OCC2CCOCC2)C1
",0.4772,0.7620504936120001,4.255648059011373
"Cc1nc(-c2ccccc2)sc1[C@@H](C)N(C)Cc1cnnn1C
",3.44002,0.704971489799,3.2206930214079863
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",1.5045,0.919028400586,3.105352375662598
"N#CC1=C(N)N(c2nc[nH]n2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1
",4.15658,0.60519292628,3.774259232208447
"O[C@@H]1c2ccccc2CCC[C@H]1CCN1CCOCC1
",2.3948,0.860187230026,2.919009371026746
"COc1ccc(C)cc1-c1csc(NC(=O)c2c(C)noc2C)n1
",3.98426,0.7479405689749999,2.207137281601959
"Cc1sc(NC(=O)CCCN2C(=O)CCC2=O)nc1-c1ccc(Cl)cc1
",3.63962,0.74224180772,2.2373525663867384
"C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.3518,0.6537795331139999,2.1274279400470384
"CCc1ccc(-c2noc3c(=O)n(CCC(=O)NCc4ccc(C)o4)cnc23)cc1
",3.22182,0.497622993989,2.533340043471643
"CC(C)CCOc1ccccc1C(=O)Nc1cccc(C#N)c1
",4.23548,0.833182005375,1.8457624948673264
"COc1ccc(Br)cc1/C=N/N1C(=S)[NH+]=N[C@@H]1c1ccccc1
",2.6237,0.643236596679,3.6760959907463393
"C[C@@H](OC(=O)[C@@H](Oc1ccccc1)c1ccccc1)c1ccccn1
",4.5061,0.595768373231,2.7824296647347406
"Cc1cc(C)c2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1
",3.47654,0.54765842162,3.0398156163584065
"COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
",3.9185,0.6020832879219999,1.988929628394072
"CC(=O)N1CCN(c2ccccc2CN2CCO[C@@](C)(c3ccccc3)C2)CC1
",3.1027,0.7896931477150001,2.83740205837465
"CCN(C[C@H]1COc2ccccc2O1)C(=O)CNC(=O)Cc1ccccc1
",2.0338,0.8159555051980001,2.5996793286153683
"COc1cc(C2SCCS2)ccc1OCCCc1csc(C)n1
",4.95032,0.6189485141359999,2.555409577795878
"O=C(CN1CCCc2ccccc21)NNC(=O)c1cc(C2CC2)[nH]n1
",1.5009,0.7436331161290001,2.4447185438689503
"CCc1ccc([C@H](CNC(=O)N2CCC[C@H](CCO)C2)[NH+](C)C)cc1
",1.2386,0.70260640324,3.7952848416126574
"C[C@H](CCO)CNC(=O)N[C@H](C)c1ccc(-c2ccc(Cl)cc2)s1
",4.4472,0.648373754295,3.0075756664376803
"CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1cccnc1
",2.7786,0.824467564384,3.2960181083622797
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",3.7524,0.7654697109630001,2.9506798959497478
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cn(Cc2ccccc2)nc1-c1cccnc1
",2.1016,0.64999923688,3.1388322632209777
"O=C1N(CCC2CCCCC2)CCC[C@]1(O)CN1CCC([NH+]2CCCC2)CC1
",1.4534,0.7266283872750001,4.165125062111103
"NC(=O)[C@H](NC(=O)CCSc1ccccn1)c1ccccc1
",1.9066,0.7689596971699999,2.5423187357984234
"Cc1cc(C)c2c(c1)OCC[C@H]2[NH2+]Cc1cccc(NC(=O)N(C)C)c1
",2.98414,0.877873965853,3.642655426557941
"Cc1ccccc1C1(O)CCN(C(=O)CCCOc2ccc3c(c2)OCO3)CC1
",3.39292,0.742112674227,2.353381405037709
"C[C@H](C(=O)NC1CCCCC1)[S@@](=O)Cc1cccc(C(N)=O)c1
",1.8716,0.836193013676,3.061284827585673
"CCc1ccccc1CNC(=O)CNC(=O)CNC(C)=O
",0.1175,0.684166622812,1.9155762464268644
"C#CCNC(=O)CCC(=O)N(CC)CC
",0.3844,0.658588775568,2.328171195726993
"Cc1c(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)oc2c1C(=O)CC(C)(C)C2
",2.90512,0.890746650446,4.089353213702303
"CNc1nccc(-c2cc(C(=O)[O-])ccn2)n1
",-0.0562,0.81631660611,2.8531560049174782
"CC1CC(NC(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)C1
",2.9378,0.880918238465,2.7679940864967443
"CC(C)[NH+]1CCC(C(=O)N(C)Cc2[nH+]ccn2C)CC1
",-0.4991,0.825266173894,4.898459291894934
"C[C@](O)(CNS(=O)(=O)Cc1ccccc1)C1CC1
",1.267,0.8264794067100001,2.7399119035046806
"Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@H](C)c1cccs1
",4.04164,0.758156533238,2.5112778734789902
"CCc1ccc(C[C@](C)([NH3+])Cc2ccccc2)nc1
",2.4298,0.8754493114569999,3.1041417580336215
"CN(CC[NH+](C)C)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",-0.8906,0.660629143337,5.443662520344788
"[NH3+]CCC[NH+]1CC[C@H](c2ccccc2)C1
",-0.3092,0.701228058142,4.990293317646526
"Cc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
",3.93702,0.7902999870190001,2.3525153698073
"CCn1c(Nc2ccc(C#N)cc2)nc2c(C)nn(C)c2c1=O
",2.0736,0.803363596978,2.4627770325892198
"C[C@@H]([C@@H](C)C(=O)[O-])[NH+]1CCNC[C@@H]1C(=O)[O-]
",-4.6325,0.474559752821,6.103505843989414
"O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1cccc(F)c1)N2c1cc(C(F)(F)F)ccc1Cl
",4.7729,0.569805163607,3.473707540199893
"C=CCn1c(SCc2ccccc2C)nnc1-c1cnccn1
",3.5218199999999995,0.501149861419,2.370763883191973
"C[NH+]1CCN(c2ccccc2NC(=O)c2cc(Cl)sc2Cl)CC1
",2.6419,0.867596634417,3.289328412027089
"COCCNC(=O)c1ccccc1NC(=O)c1cc(F)c(F)cc1Cl
",3.2467,0.597529035827,1.921045216109752
"Cc1c(N)cccc1SCc1cc(C(=O)[O-])no1
",1.22102,0.666243275751,2.9882695798380685
"CC(C)CC(=O)NCC[C@@H](O)c1ccco1
",1.8654,0.781464203667,2.728807839973985
"CCCOC(=O)C1=NC2=C(C(=O)CC(C)(C)C2)[C@H]1C
",2.6735,0.732570750439,3.403396358335278
"C[C@H](c1nc(-c2cc(F)cc(F)c2)cs1)N1CC[NH2+]CC1
",2.0283,0.945307355688,3.9249251528899896
"CCC1(CC)CCN(c2cc(N)cc(F)c2)C1
",3.4244,0.797958827664,2.681517645670344
"COc1cc(C)c(CNc2cnn(C(C)C)c2)cc1OC
",3.40172,0.8674679640899999,2.271828235816784
"COc1ccc2c(ccn2CC(=O)NCCN2CCOCC2)c1
",1.0983,0.8781184419570001,2.0963165812401936
"COc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)CCO2
",3.49452,0.8996940351389999,2.0277809940352665
"CCOc1c(F)cccc1C(=O)NCCc1cc(F)cc(F)c1
",3.4751,0.864493181862,2.047606599896911
"CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1
",3.8216,0.6830301421449999,2.7193375386589445
"O=C(Cn1nc(-c2ccccc2F)ccc1=O)NC[C@@H]1CCCO1
",1.3446,0.907225316242,2.6134335337722536
"C[C@H]1CCCC[NH+]1CCCNC(=O)CN1C(=O)CCn2nc(-c3cccc(Cl)c3)cc21
",1.9038,0.64450783843,4.197245665625647
"C[NH2+][C@]1(CO)CC[C@@H]([NH+](C)CCCOC)C1
",-1.9856,0.473104915614,6.001881889914321
"COC(=O)C(C)(C)C[NH2+]C12CC3CC(CC(C3)C1)C2
",1.7178,0.793494375555,4.830436728918656
"Nc1cccc2oc(CSc3nc4ccccc4s3)nc12
",4.312,0.432082398564,2.4420421315984218
"CCCNC(=O)CN(C)C(=O)[C@@H]1CC[NH2+][C@H]1C
",-1.0572,0.678776339032,4.159156546569453
"c1ccc2c(c1)N[C@H](n1nnc3ccccc31)[C@H](n1nnc3ccccc31)S2
",4.0912,0.474927845648,3.5283199413074713
"CC1(C)CN(Cc2cnc3ccc(Br)cn23)CCS1
",3.4242,0.8184802029960001,3.1169335589091327
"CN1CCN(Cc2ccc(Cl)nc2)/C1=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-]
",3.8137,0.425238792837,3.3635387804180024
"COc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)ccc1O
",1.9927,0.502002264129,3.0738208921688153
"Cc1cc(C(=O)[O-])c(C)n1[C@@H]1C[NH+]2CCC1CC2
",-0.68196,0.786439468515,5.632997464984652
"CCOc1ccc(C(=O)Nc2cc(N3CCCC3)ncn2)cc1OCC
",3.1265,0.810465476092,2.0932879510021216
"CCOC[C@H]1CCCN(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)C1
",3.1119,0.8802742932080001,3.2844881472461296
"O=C(CSc1nnc(-c2cccnc2)o1)Nc1nc2ccc(Br)cc2s1
",4.2346,0.438454419603,2.3543215947268195
"Cc1ccc(-c2n[nH]cc2C[NH2+]Cc2cccc(Cn3ccnc3C)c2)o1
",2.79494,0.527425206896,3.5216856502508738
"CCC(=O)N1CCC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1
",3.0957,0.875534677307,3.810983366548173
"C#Cc1cc(F)c(NC(=O)CCc2cc(Cl)cs2)c(F)c1
",4.2323,0.8037139442219999,2.735843885684158
"Clc1cccnc1NC1CC[NH+]([C@H]2CCOC2)CC1
",0.9831,0.8806196327949999,4.326306410048272
"Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1
",2.89242,0.740875920808,2.8020001805806274
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",1.5554,0.505052609594,2.822095096090738
"CCOc1ccccc1[C@H]1N[C@@H](C[NH+]2CCCC[C@@H]2C2[NH+]=c3ccccc3=[NH+]2)[C@H](C)O1
",-2.6615,0.431929273893,5.793043811910435
"CN(CC(=O)NC(=O)NC(C)(C)C)Cc1ccc(C(F)(F)F)cc1
",2.7615,0.8771796327949999,2.1630042325614465
"CN(C)C(=O)Cc1nc(-c2ccc(O)c(O)c2)cs1
",1.852,0.845877100196,2.3164199494416766
"CCN1CCO[C@@H](C(=O)Nc2ccccc2Cl)C1
",1.9992,0.916391330412,2.4439040172732653
"O=C(Nc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl
",4.6362,0.5643676009340001,3.3394349086879664
"Cc1ncccc1CN1C[C@@H](C)O[C@@H](C(N)=O)C1
",0.46462,0.8624170737200001,3.277262701757601
"COC[C@H](O)C[NH+]1CCC(NCc2ccc(C)cn2)CC1
",-0.46578,0.661196169416,4.13979438365922
"C[C@@H]1CN(CCNC(=O)c2nc(N3CCCC3)ncc2Cl)C[C@@H](C)O1
",1.5692,0.85913945329,3.154358888973748
"COc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1[nH]cc[nH+]1)C2
",3.26892,0.7675759039910001,3.4875051877045653
"O=c1oc2ccccc2n1[C@H]1CCC[NH+](Cc2c[nH]c3ccccc23)C1
",2.4958,0.597000073507,4.0496709070874894
"CC(C)(C)c1ccc(COC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1
",3.5948,0.777365028632,3.9311370797575647
"CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
",0.9567,0.7732497519329999,2.149230433618984
"Cc1cc(C)nc(Nc2nc(C(=O)NCc3ccccc3F)cs2)n1
",3.3626400000000003,0.717970990262,2.2409825471192217
"C[C@@H](Oc1ccc(Cl)cc1)c1ccc(C#N)c(=O)[nH]1
",3.03998,0.924870383922,2.8897462089286385
"C[C@@H]1CN([C@@H]2CCCC[C@@H]2C[NH3+])S(=O)(=O)C1
",0.0686,0.770758187614,4.7772871346695664
"O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)C1CCC1
",2.3634,0.942239628365,2.813326425982746
"Cc1ccc(-n2nc(C)c3c(C(=O)Nc4ccccc4F)cc(C4CC4)nc32)cc1
",5.30614,0.4877281210360001,2.2150714988015388
"CCc1cccc2c(C(=O)[C@H](Sc3nnc(C4CC4)n3C)c3ccccc3)c[nH]c12
",5.4525,0.311601440148,2.991492846054687
"CCC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)N1CCc2sccc2C1
",2.175,0.836907084387,2.897526788136087
"CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1
",0.2159,0.684714522934,2.447183568638687
"Cc1ccc(NC(=O)c2nnn(-c3ccccc3)n2)cc1F
",2.36212,0.8058590331540001,2.1953211593845587
"CNC(=O)NCC(=O)N(C)c1ccc(Br)c(C)c1
",1.64932,0.8985105256679999,2.283882733684223
"CCN(C(=O)Cc1ccncc1)C1CCC([NH3+])CC1
",1.0257,0.89277909073,2.9460463794219542
"C[NH+]1CCC(CCNC(=O)C(=O)Nc2ccc(F)cc2F)CC1
",0.3343,0.714568220939,3.2608347248969105
"CNC(=O)NC(=O)[C@H](C)Nc1cccc(CC[NH+]2CCCC2)c1
",0.1638,0.619042253441,3.9206288793961512
"CC(C)[NH+](C)Cc1ccc(C2=NC(=O)CC(c3cccnc3)=N2)cc1
",1.6709,0.910931308771,3.878532638623629
"COCc1ccccc1CNC(=O)NCC[NH+]1CCC(C)CC1
",0.947,0.7107560924580001,3.3812740387080997
"CCNC(=O)[C@H](NC(=O)CC(C)C)C(C)C
",1.3094,0.727970270159,2.3980447920463033
"C=CCCC(=O)Nc1ccc(COC(=O)N2CCOCC2)cc1
",2.5601,0.816902995763,2.0357173953514565
"COc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1OC
",2.0002,0.666125712945,2.074465241529399
"COc1ccccc1[C@@H](O)[C@H](C)c1ccncc1
",2.9273,0.889452014033,2.7682720049250222
"COc1cccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1
",3.6779,0.627394169638,2.5899924595397508
"O=C(Nc1ccc2c(c1)C(=O)CCC2)NC1CCN(c2ccccc2)CC1
",3.9961,0.836028788867,2.092042222792257
"COC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C
",3.59052,0.653265006793,1.7045818212144384
"CCC[C@H]1C[C@H]1NC(=O)c1ccc(-n2cncn2)c(C)c1
",2.49412,0.916358916349,3.1095615115824713
"CCC1CCC([C@@](C)(O)C2(C)CC2)CC1
",3.7539,0.7298839038699999,3.342993882030968
"O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCN(c2cccc[nH+]2)CC1
",2.8533,0.6800736908480001,3.169925207746628
"CCCCn1c(SCC(=O)[C@@H]2CC=C(Cl)S2)n[nH]c1=O
",2.6184,0.774421590483,3.701495789387719
"O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccs1
",1.0221,0.868609252117,3.2465599796328477
"COc1cccc([S@](=O)[C@H]2CCCC(C)(C)[C@H]2[NH3+])c1
",1.992,0.926339242022,4.155977866428322
"c1coc([C@H]2CCCCCN2Cc2nc(-c3ccc4c(c3)OCO4)no2)c1
",4.1756,0.658043475123,2.888964075492422
"Cc1cccc(OCC(=O)N/N=C/c2c(O)ccc3ccccc23)c1
",3.38292,0.544120218567,2.0669743130997205
"CC(C)(C)NC(=O)N1CCc2nc(NC(=O)C3CC3)sc2C1
",2.3578,0.878336344531,2.454694895648295
"Cc1cc(F)cc(NC(=O)N[C@@H]2COC[C@H]2C(=O)[O-])c1
",0.02052,0.840101015404,3.505671378849432
"Cc1noc(C)c1[C@H](C)[NH2+]Cc1ccc(OC(F)F)c(Cl)c1
",3.3708400000000003,0.8656958372229999,3.768406428106116
"O=C([O-])C[NH+]1CC(c2nc(-c3cccs3)no2)C1
",-1.4699,0.7722957293089999,3.967892349068839
"Cc1ccc2c(c1)CCCN2S(C)(=O)=O
",1.7072200000000002,0.735069660831,2.0282625747138603
"O=C(NCC[C@@H]1CCCO1)c1cncc(Br)c1
",2.143,0.929796714309,2.6305391975008874
"CC1=C([C@@H](C)NC(=O)[C@@H]2C=C3C[NH2+]CCN3N2)[C@@H](C)N=N1
",-0.7309,0.6692585226569999,5.753841157316519
"CC(C)[C@H](C)[NH2+][C@@H](C)C(=O)Nc1cc(Cl)ccc1F
",2.414,0.8583426765009999,3.6935703731363567
"C[C@H](OC(=O)c1cccc(I)c1)C(=O)NC1(C#N)CCCCC1
",3.17918,0.584236912856,2.8523043823547316
"S=c1sc2cscc2s1
",3.75379,0.553421533269,3.721078303083546
"C[C@H](NC(=O)CCNC(=O)c1cccs1)c1ccc2c(c1)CCCC2
",3.6242,0.8089680084370001,2.5493043070960013
"CC(=O)Nc1ccc(NC(=O)C2(c3ccc(F)cc3F)CCCC2)cc1
",4.3737,0.81636606089,2.1577466654383706
"CCCN(C(=O)[C@@H](C)N[C@@H](C)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1
",2.45982,0.804485429221,3.307451269418074
"C[C@@H]([NH2+]C1(CO)CCCCC1)[C@@H](C)C(=O)[O-]
",-0.9805,0.667764949031,4.982749282419921
"Cn1c(=O)c2ccccc2n2c(=S)n(C[NH+](C)CCc3ccc(F)cc3)nc12
",1.57119,0.524165855362,3.689931452972479
"O=C(c1cccc(-c2ccoc2)c1)N1CCCC[C@H]1C1OCCO1
",3.3142,0.852314774968,2.9266611186796916
"COc1ccc(-n2ccnc2C[NH+]2Cc3[nH]cnc3C[C@H]2C(=O)[O-])cc1
",-1.1363,0.636365483536,4.496898919075502
"CCCC[NH+](C)Cc1c(O)cc(C)c2c1O/C(=C\c1ccccc1)C2=O
",3.1316200000000003,0.775107034646,3.8280345624905014
"C[C@H](NC(=O)N1CC[C@@H](Nc2ccccc2)C1)c1ccc2c(c1)OCCO2
",3.4148,0.851638195305,2.8747719445170468
"Cn1cc(Cl)cc1C(=O)OCC(N)=O
",0.3206,0.7568386065070001,2.337612394423946
"CCC1(CC)C[NH2+][C@H](C)CN1Cc1nccs1
",1.4694,0.8911519863959999,4.5277600373753
"O=C(NCC1CCCCC1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
",2.454,0.7605923606280001,2.524646406536865
"Nc1ccc([C@H]([NH3+])C(=O)[O-])cc1C(F)(F)F
",-0.6795,0.6925643075660001,3.949165242327728
"O=C(NCCNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1cccnc1
",2.3847,0.7914447176639999,2.727513738618581
"C[C@H]1Cc2ccc(-c3cc(CNC(=O)C4CCN(S(C)(=O)=O)CC4)no3)cc2O1
",1.9528,0.79933698893,2.9846514821216346
"Cc1ccc([C@@H](C)NC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cc1F
",2.04782,0.876123660303,4.180824224552085
"COc1cc(/C=C2\CSc3ccc(F)cc3C2=O)cc2c1OCCO2
",3.9775,0.7337039259460001,2.65064931309972
"N#CC1(NC(=O)CCc2ccco2)CCCCC1
",2.55488,0.885621399584,2.4165603964061173
"Cn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3
",3.1145,0.39339933307,2.51701885466078
"COc1cc2c(cc1CN1CCn3cccc3[C@H]1C)OCO2
",2.8022,0.867539884958,2.9525112838753462
"Cc1cc(C(=O)N2CCC[C@]3(C2)C(=O)N(C)c2ccccc23)[nH]n1
",1.86852,0.876046676335,3.611587135873984
"O=c1cc(CNc2ccc3c(c2)CCC3)c2c(ccc3ccccc32)o1
",5.047,0.40172588543,2.212609309643481
"COc1cccc([C@@H]2CN(C(=O)CCSC)C[C@H]2C(=O)[O-])c1OC
",0.7488,0.732632647638,3.4572916042312283
"Cc1nonc1C(=O)NCc1csc(=O)[nH]1
",0.05782,0.811259309681,3.075637706117562
"C[C@H]1CSC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=N1
",2.7578,0.678682932726,3.0941639212558503
"C[C@H](c1ccco1)N1CC(=O)N2CCC[C@@H]2C1=O
",1.1738,0.799043347634,3.3499462130698188
"CCc1cnc(CN(C)C(=O)NCCNC(=O)C(C)C)s1
",1.6191,0.7578785445180001,2.5768128512013995
"COCC[NH+]1CCN(Cc2ccc(Cl)nc2)CC1
",0.0819,0.789949788148,3.69024678693866
"COC(C)(C)C(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)CC2
",3.39542,0.680101180801,3.269497121007604
"CC[C@H](C(=O)[O-])N(C)C(=O)NCC(C)(C)S(C)(=O)=O
",-1.0205,0.7086564657459999,3.862383765671371
"O=C1[NH+]=c2ccccc2=C1NNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1
",0.3827,0.443234069292,3.8198868414108724
"C=C(C)COc1ccc(C(=O)N[C@H](C)c2cc(CC)no2)cc1
",3.6829,0.770136459596,2.762741401585499
"Cn1ncc(N2CCO[C@@H](CCNc3nnc(C4CC4)o3)C2)cc1=O
",0.7481,0.831847503886,3.3999427686344617
"CS[C@H]1CC[C@@H](NC(=O)CCNS(=O)(=O)c2ccccc2)C1
",1.7553,0.797496906904,2.9830361614884247
"CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
",2.884,0.537925132602,2.7026832748537584
"CC(C)(C)c1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1ccoc1
",3.8816,0.689227286107,4.499235095400323
"C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)Cc3csc(-c4cccnc4)n3)cc2)C1
",3.1248,0.591630619584,3.9278915947526993
"CC[NH+](C)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1
",2.0619,0.878538532817,3.704936975773453
"CCC1(C[NH2+][C@H](C)c2ccc3ccccc3n2)CC1
",3.0494,0.863982381084,3.65034175803362
"CCCc1ccc([C@@H](C)[NH2+]C2CCC(N3C(=O)CCC3=O)CC2)cc1
",2.7237,0.80368904606,3.6164463981035855
"O=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
",4.0145,0.632153769756,2.6887624192042647
"OC[C@@H]([NH2+]Cc1ccn(Cc2ccccc2)c1)c1ccc(Cl)cc1
",2.9868,0.674417262405,3.4084818089753104
"CC(C)(C)SCC(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-0.4434,0.77636200506,3.2485439521403485
"C[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1
",0.5308,0.578067649712,3.14810179115225
"Cc1cccc([C@@H](C)Sc2ccccc2S(C)(=O)=O)c1
",4.25182,0.7598262647409999,2.610763761415692
"N=c1n(Cc2ccccc2Cl)c2ccccc2n1C[C@H](O)COc1ccccc1
",4.06387,0.46704796975,2.6547729374955296
"O=C(CCSc1ccc(Cl)cc1)N1CCOC[C@@H]1C1CC1
",3.4596,0.759801071694,2.8058559221207595
"C[C@H](Cc1ccco1)NC(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
",0.1835,0.762981758933,4.477107028716807
"Cc1ccc(F)c(NC(=O)CCOc2ccccc2C)c1
",3.85014,0.878057869208,1.6918128512013997
"CN1C[C@H](NC(=O)CCCc2cccs2)CCC1=O
",1.8078,0.900220509099,2.7444161170079777
"O=C(CCSCc1cccc(F)c1)N1CCc2sccc2C1
",4.0954,0.738315054161,2.3214940302636813
"O=C(/C=C/c1ccccc1F)Nc1ccc(F)c([N+](=O)[O-])c1
",3.5249,0.521009632364,2.0508449208689754
"O=C(NC1=CC2=CC=N[C@H]2C=C1)c1ccc2c(c1)S[C@@H](n1cccc1)N2
",3.7249,0.8520147171,4.349753024969607
"CC(C)(C[NH2+]C[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)[O-]
",-0.2379,0.725627561735,5.712001179666022
"COc1cc(NC(=O)c2cc(Br)ccc2O)ccc1NS(C)(=O)=O
",2.7871,0.692629388353,2.004414105765166
"CNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O
",0.2256,0.691030112941,3.234755822981434
"Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
",3.1852400000000003,0.547768195762,2.4493971270113217
"N#Cc1c(N2CCCCCC2)sc2c1CC[NH2+]C2
",1.61968,0.8427946898540001,3.617454903495544
"Cc1ccc(C[C@@H](C#N)Sc2nnc3n(C)c4ccccc4n23)cc1
",3.7564,0.512111256075,2.9714504609421546
"Cc1cc([C@@H](Cl)[C@@H]2CCOC2)ccc1F
",3.45052,0.689961082061,3.1267955154487237
"CC(=O)N1c2ccccc2C[C@@H]1C(=O)NCc1cccc(F)c1
",2.4197,0.946084151589,2.44125041785769
"COc1cccc2c1OC[C@@H](CNC(=O)CCc1ccccn1)C2
",2.3903,0.885727976337,2.7224998309533337
"Cc1cc(C)n(-c2ccccc2NC(=O)N[C@@H](C)C[NH+]2CCCCC2)n1
",2.06794,0.771297659889,3.799992435642895
"CC1CC[NH+]([C@@H](C)CNC(=O)N2CCN(c3cnn(C)c3)C(=O)C2)CC1
",-0.5184,0.7862697645810001,4.178112750056359
"C[C@H](CCc1ccccc1)CC(=O)NNc1cc(C#N)cc(Cl)n1
",3.70878,0.577010032077,2.9128381373528165
"COc1ccc(C2=C/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)O2)cc1
",4.505,0.535161254906,2.494840466945872
"COC[C@@H]1CCCC[C@H](Cl)C1
",2.8205,0.4615126501420001,3.11695482794381
"Cc1cc(NC(=O)[C@@H]2CCO[C@H]2C)n(Cc2ccccc2)n1
",2.60332,0.941215389738,3.0992956439414545
"O=C(Nc1ccc(CNc2ccc([N+](=O)[O-])c3cccnc23)cc1)c1ccco1
",4.6004,0.352564660659,2.211908328114632
"COc1cc2c(cc1OC)CN(C(=O)CNc1ccc(C)cc1C)CC2
",3.31744,0.878980920945,2.1006094683888445
"COc1cccc(C(=O)NNC(=O)c2cccn2C)c1OC
",1.1171,0.840070124888,2.1168524870732632
"CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
",2.8407,0.433936820347,1.7689100138098706
"C[C@@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc2c(c1)OCO2
",1.3921,0.618282158984,4.104822453382078
"C[C@@H]1CCCC[NH+]1C1CN(C(=O)c2ccncc2)C1
",0.3633,0.852290209129,4.215952732110717
"O=C(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1cnn(-c2ccccc2F)c1
",3.8093,0.664803255926,2.1205037471943093
"Cc1cccc(-c2nn3c(=O)cc([C@H](C)n4ncc5ccccc5c4=O)[nH]c3c2C)c1
",3.62564,0.478660887803,3.4052123689273515
"C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(NC(N)=O)cc1
",3.547,0.7780415240180001,2.383877384019078
"CCc1nc(-c2ccc(-n3cc(C(=O)Nc4ccc(Br)cc4F)c(C)n3)cc2)no1
",4.947019999999998,0.427470875601,2.378361634548145
"O=C(c1ccccc1)[C@@H](Sc1nnc(-c2ccncc2)o1)c1ccccc1
",4.8479,0.33998756020800003,2.6078001866035336
"O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",0.9042,0.868873062447,2.2855265772226367
"O=C(c1ccc(Cn2cncn2)cc1)N1CCC[C@@H](n2cc[nH+]c2)C1
",1.4193,0.730290627115,3.587392560734254
"C[C@H](NC(=O)N[C@@H](CO)c1ccccc1F)c1ccc(-n2cccn2)cc1
",3.1052,0.617557377919,2.9892592875537574
"C[C@@H](O)c1ccc(N(C)[C@H](C)c2ccccc2F)cc1O
",3.782,0.872968340323,3.0813086775743743
"O[C@@H](Cc1c(F)cccc1F)c1c(F)cc(F)cc1F
",3.6582,0.831805408483,2.7288445073364365
"CC(=O)Nc1cccc(N)c1C(=O)[O-]
",-0.4093,0.647311884917,2.575639005650558
"Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccccc1
",2.80154,0.544144451425,2.5512778743329942
"COCCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1
",4.2708,0.437106684832,2.2090356872517805
"O=C(CN1CCN(Cc2ncn(-c3ccccc3)n2)CC1)N1CCCC1
",1.0073,0.813295742638,2.2606266922608644
"Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
",2.18512,0.7603390808759999,2.1155460062011238
"Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1
",4.49512,0.353941780121,2.4854188546607787
"Cn1ncnc1NC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1
",0.2681,0.859750671569,2.363845473673276
"CCOc1ccc([C@H](C)NC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
",2.4922,0.8954941194079999,3.335515944998404
"O=C(Nc1cccnc1Cl)C1=Cc2ccccc2OC1
",3.1495,0.851123582594,2.256192718468361
"C[C@H]1CCCCN1C(=O)c1ccc2c(c1O)OC(C)(C)C2
",3.1203,0.852600289975,2.946814861112802
"C[C@H](O)CC[NH2+]Cc1cc2ccccc2[nH]c1=O
",0.3624,0.6826605049,3.653457863427111
"COc1ccccc1-c1noc([C@@H](C)NC(=O)NC[C@H]2CCC[C@@H]2O)n1
",2.2664,0.73044788177,3.2920859431526903
"NC(=O)CN(CCC1CCCCC1)C(=O)c1ccccc1O
",2.2901,0.8469544156290001,2.1609404787748456
"O=C(Nc1ccc(N2CCC([NH2+]C[C@H]3COc4ccccc4O3)CC2)cc1)C1CCCC1
",3.1875,0.7192702971430001,3.391935096716105
"Cc1nn(-c2ccccc2)c(C)c1Nc1ccc([N+](=O)[O-])cn1
",3.53594,0.574437650271,2.2173464001927687
"CC[C@@H](c1nc(-c2cncc(Br)c2)no1)[C@H](C)[NH3+]
",2.0181,0.941057473689,3.8906694709883713
"CCC[C@H]1CN(C(=O)c2cccc(OC)c2O)CCO1
",2.0419,0.920297546398,2.591667217959147
"CCOc1ccc(C2=CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)cc1
",4.2645,0.672168481086,2.3968280574831766
"O=C(CCOc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1
",3.6608,0.7678729794499999,2.113991383700352
"Cc1cc(C)c(NC(=O)CN(C)c2ncccc2S(N)(=O)=O)c(C)c1
",1.7291599999999998,0.8490238004430001,2.3788657023075266
"CCC[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc3oc(C)nc3c2)C1
",0.8479200000000001,0.7880951208470001,4.059619298422182
"Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(-c2nc3ccccc3s2)n1
",3.98302,0.452675536761,2.316295141861625
"Cn1ncnc1CNc1ccc(Br)cc1[N+](=O)[O-]
",2.0979,0.69277479542,2.3855409644534533
"CCn1cc(Cl)c(-c2cc(C(=O)NN)c3ccccc3n2)n1
",2.3751,0.441509008577,2.4176035060701317
"COc1cc([N+](=O)[O-])ccc1NC(=S)N[C@@H](C)[C@H]1CCCO1
",2.4573,0.488145814232,3.0598776291693413
"O=C(NCCCO)Nc1ccc(N2CCc3sccc3C2)cc1
",2.8147,0.733465559278,2.206591896969241
"N#C/C(=C/c1cc2c(cc1Cl)OCO2)c1nn(CCO)c(N)c1C#N
",1.7755599999999998,0.802904419414,2.988517170242577
"C[C@@H](Nc1cccc(-c2nc3ccccc3s2)c1)c1nc(C2CC2)no1
",5.3968,0.498635391776,2.8202260826502266
"COc1ccc(C(=O)NCCN2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
",2.1612,0.805870377859,1.9329168915024653
"C[C@@]1(c2ccc(F)cc2F)NC(=O)N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1=O
",4.0008,0.460832812611,2.979827051077532
"Cc1ccccc1N1C(=O)N(c2cccc(C)c2C)[C@@H]2CS(=O)(=O)C[C@H]21
",3.22406,0.751049513096,3.1649800729216544
"C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O
",3.173,0.488837242757,2.624992190652117
"O=C(c1ccccc1Br)N1CCOC[C@H]1C1CC1
",2.7001,0.836677910704,2.6854352389927207
"CC(C)COC(=O)c1cc(C(C)C)nn1C
",2.3563,0.738004189123,2.4201275962274518
"Cc1cc(C)c2c(c1)N(C(=O)c1cccc(N3CCCNC3=O)c1)CCC2
",3.81614,0.854763855542,2.4476366511487107
"Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1=O
",4.16302,0.565370543014,2.6666069942113233
"Cc1cccc(O[C@@H](C)/C([O-])=N/S(=O)(=O)c2cccnc2)c1
",1.30502,0.618673082526,3.1619790132259142
"COc1cccc(N2CC[NH+](Cc3nc(N)nc(Nc4ccc(C)cc4C)n3)CC2)c1
",1.7279400000000005,0.5634279798830001,3.2737368928850263
"COc1cc2nc(C[NH+]3CCN([C@H]4CCS(=O)(=O)C4)CC3)[nH]c(=O)c2cc1OC
",-1.1721,0.657771761851,4.029765928650717
"C=CCOc1cccc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1
",3.8698,0.210189354203,2.3148713959100906
"O=C(COc1ccc(Cl)cc1)N1CCC[C@H](OCc2ccc(F)c(F)c2)C1
",4.2048,0.7061456564640001,2.5192286331569798
"O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N(Cc1ccccc1)Cc1ccccc1
",5.8507,0.303800882556,2.4846956317154505
"CCC(=O)Nc1ccc(Cl)c(NC(=O)N2CCc3ccccc3C2)c1
",4.2787,0.8256333579170001,1.9797309761549735
"CN1[C@H]2CC[C@@H]1c1sc(=O)n(CCCC(=O)[O-])c1C2
",0.1313,0.8073961303560001,4.8958361046349905
"CC[C@@H](C)c1ccc(Cn2c([C@H]3CC(=O)N(CC)C3)nc3ccccc32)cc1
",4.9339,0.586202652114,2.980323705043734
"CCc1ccc(C2=CCN(C(=O)CS(=O)(=O)C3CCCC3)CC2)cc1
",3.2221,0.796532096523,2.548669437693436
"CCN(C(=O)[C@@H](C)Sc1nnc(C2CC2)n1C1CC1)c1cccc2ccccc12
",5.1773,0.488225564062,2.9198717447858
"Cc1ccc2cccc(N[C@H]3CC[C@H]([NH3+])C3)c2n1
",2.11812,0.8504722936820001,3.5953528437694353
"O=C(CCc1ccccc1)N/N=C/c1cc([N+](=O)[O-])c2cccnc2c1[O-]
",2.2995,0.409802507706,2.6859019858140467
"Cc1nc(CNC(=O)NC[C@@H](C(C)C)N2CCOCC2)cs1
",1.60752,0.840645294503,2.897302606766164
"C=C(C)COc1cccc2c1N[C@@H](c1ccc(OC)c(O)c1)[C@H]1CC=C[C@H]21
",5.1822,0.691314696591,3.574893742038377
"CN(CCc1nccs1)Cc1cc(Br)c2c(c1)OCCCO2
",3.7414,0.765316675843,2.676158934109834
"O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)OCO2
",3.7497,0.778128401443,1.7975056100779057
"CC(C)(CNC(=O)CCc1ccc2c(c1)OCCCO2)c1cccs1
",3.936,0.8211450978650001,2.522807005407412
"CCOC(=O)c1ccc(O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
",1.2761,0.709915515343,2.9236351906753586
"COc1cc(C)ccc1OC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1
",3.39032,0.588620895817,2.384710551238898
"Cc1onc(-c2ccccc2)c1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",3.77032,0.548620959531,2.3144061282289066
"CCC(=O)Oc1cc(C)c2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O
",3.94382,0.436815082423,2.508272423376484
"CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)NCCc2c[nH]c3ccccc23)C1
",2.3654,0.762108564,3.100982940978083
"Cc1noc(CCN[C@@H](C)c2ccc(N3CCCCC3)c(F)c2)n1
",3.40072,0.860996087426,2.74897533979232
"Cc1cccc(C(=O)NCC(=O)OCc2ccccc2)c1
",2.46822,0.8570321392579999,1.5788190050475546
"CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccccc4Cl)=NC(=O)[C@@H]32)cc1
",3.8213,0.674621317409,3.655774773022148
"C[C@@](O)(CNC(=O)c1ccc(Br)cc1N)CC(=O)[O-]
",-0.3479,0.66158723029,3.262526783674645
"S=C1N/C(=C\c2ccccc2)N=C2c3ccccc3CC3(CCCCC3)[C@@H]12
",5.5277,0.647667685445,3.9780899882921226
"CN(C)c1ccc(C(=O)NCCSCC(C)(C)O)cc1
",1.9865,0.759601389928,2.2523773338529764
"C#CC[C@H](C)OC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1
",2.0031,0.619563752025,3.1254720806195313
"Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(F)(F)F)s1
",3.77262,0.75127564787,2.355526719030202
"CC(C)(C)c1nn(-c2ccccc2)cc1C[NH+]1CCC(n2cccn2)CC1
",2.7863,0.7686212842810001,3.622754955920861
"Cn1ccc(NC(=O)N2CCc3ccccc3C2)n1
",2.0103,0.852431194935,2.148377894573468
"C[C@H]1CN(C2CCN(c3nnc(Cl)cc3C(N)=O)CC2)CCO1
",0.9184,0.894278488476,3.1644073409346127
"CC(C)c1ccc(NC(=O)c2ccc(-c3cc(N4CCCC4)ncn3)cc2)cc1
",5.1195,0.635073456319,2.029905580861884
"C[C@H](NC(=O)NCCc1nccn1C(F)F)c1nccs1
",2.3376,0.8602267583509999,3.1675140968274085
"Cc1ccc(O)c(C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1
",1.07152,0.667525649725,4.7104843918461565
"CN(C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1)C1CCOCC1
",1.0601,0.8581453284780001,3.4156595175678284
"[NH3+][C@@H]1CCN(c2ccccc2Oc2ccccc2)C1
",2.2995,0.91537234246,2.8850750913669536
"Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(F)c(F)c2)n1
",2.67192,0.734548632239,2.673964731068791
"COc1ccc(NC(=O)c2cc(CN3CCOCC3)on2)cc1OC
",1.7763,0.858349787436,2.0931589284843355
"Cc1nnc(N2CCN(C(=O)NC[C@@H]3CCCO3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
",3.09634,0.623408408401,3.0857833066008786
"Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCC(C)C)CC2)cc1
",2.69912,0.803156853107,2.0557883599224613
"CNC(=O)c1cccc(C[NH+](C)[C@H]2C[C@@](C)(OC)C2(C)C)c1
",1.2645,0.870101422308,4.415408247395748
"c1ccc(Cc2noc(CCc3cnccn3)n2)cc1
",2.2356,0.709975388137,2.2125773338529773
"N#Cc1cccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
",4.24798,0.8564619631829999,2.0153635732207893
"Cc1nnc2n1CCC[C@H]2NC(=O)c1ncoc1-c1cccs1
",2.56792,0.7961606240449999,3.3247124190941104
"N#CC1=C2SC[C@](O)(c3ccc(F)cc3)N2C(=O)C[C@@H]1c1ccc(Cl)cc1
",4.12228,0.791772553472,3.4297677396279984
"Fc1ccc(OCCN2CCO[C@H](c3ccco3)C2)c(Cl)c1
",3.5244,0.8226761439470001,2.7849836396445777
"O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1ccc(Cl)cn1
",2.3088,0.5237438376079999,2.3593116479738345
"Cc1cnc(C(=O)N[C@@H](C)Cn2nnn(-c3ccccc3)c2=O)cn1
",0.34592,0.734534268714,2.903987676543455
"O=C1CCCc2sc(-c3cccc(C(F)(F)F)c3F)nc21
",4.487,0.694366471639,2.5876255832968913
"Cc1noc(C)c1CCCNC(=O)NC[C@](C)(O)c1ccsc1
",2.49244,0.6767911293279999,3.1955051035085766
"CCCCN(C(=O)N[C@H]1CCc2[nH]ncc2C1)[C@H]1CCS(=O)(=O)C1
",1.2658,0.8418923623000001,3.62244549152041
"CC[NH+](C)CCCOc1cccc(C#N)c1
",0.8617799999999999,0.731839142571,3.706697700113845
"CCOC(=O)C(=O)Nc1ccc(F)c(F)c1
",1.4664,0.6228353961990001,1.818168511126508
"C[C@@H](CO)NC(=O)N[C@H](CC(C)(C)C)c1ccc(Cl)cc1
",3.4973,0.7615461652869999,2.9277870610330208
"COc1ccccc1N1C[C@@H](C(=O)NNc2nc(C)cc(C)n2)CC1=O
",1.59824,0.798023962058,2.7484366699720604
"Cc1ccccc1NCC(=O)NCc1ccco1
",2.31632,0.8494954936429999,1.802478147885408
"O=C(Nc1ccc(Cl)cn1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
",3.3765,0.685730620538,2.1900856021976622
"O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC(=O)NC1CCCCC1
",2.4582,0.6788148495049999,2.228117988782147
"N#Cc1ccccc1N1CCC(C[NH3+])CC1
",1.0165799999999998,0.8132261078030001,2.737171552271409
"COCc1cc(NC(=O)C(=O)N[C@@H]2C[C@H]2C2CCCCC2)ncn1
",1.6465,0.806509456104,3.402417417548348
"COCCN1C(=O)c2ccccc2N[C@@]1(C)c1cccc(OC[C@H]2CCCO2)c1
",3.6314,0.754362830196,3.2776696258583407
"Cc1ccc(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1
",1.8428400000000005,0.6822765537000001,2.457435601192815
"C#CCN1CCN(C(=O)C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)CC1
",1.1666,0.662956200431,2.5987030873440933
"CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",3.3855,0.580762218556,3.3758406983350215
"C[C@H](Oc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)C(=O)[O-]
",3.9164,0.488388520767,3.1072262998977056
"Cc1cccn2c(=O)c(C(=O)NCc3cc(-c4ccccc4)on3)cnc12
",2.58792,0.602594783517,2.3049259618380202
"Cc1ccc(Br)c(NCc2noc(C3CCOCC3)n2)c1
",3.64662,0.88631723246,2.5088199129920685
"Cc1cc([C@H]2CCC[NH+]2Cc2cc([N+](=O)[O-])cc3c2OCOC3)no1
",1.67772,0.674258395114,4.6371864350192515
"Cn1c(C(=O)NCCN2CCS(=O)(=O)CC2)cc2ccccc21
",0.6385,0.906223163371,2.371901429778568
"O=[N+]([O-])c1ccc(C[NH2+][C@H]2CCc3ccccc32)cc1F
",2.4848,0.692812009346,3.5872266913515283
"CC1(C)CCC[C@H]1NS(=O)(=O)c1ccccc1C#CCO
",1.8874,0.8433355819030001,3.1478681767626693
"COc1cc(CNC(=O)NCc2cc(=O)[nH]c3ccccc23)ccn1
",1.9311,0.6660484044489999,2.216793543868949
"Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)c2C)no1
",3.41836,0.487130050287,3.7576079886771887
"CSc1ncccc1C(=O)NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21
",2.6998,0.407161570329,2.5082029385768636
"NC(=O)[C@@H]1CC[NH+](CC(=O)N2CCN(Cc3ccccc3)CC2)C1
",-1.2791,0.745518741812,3.7729966817623937
"COc1ccc(CN(C[C@H]2CCCO2)C(=O)NCc2ccc3c(c2)OCO3)cc1
",3.3147,0.761216801286,2.653706453979046
"C[C@H](c1nc(-c2ccccc2)no1)[S@](=O)CCC(=O)NC(C)(C)C
",2.8511,0.860279957041,3.410963632203257
"Cc1ccc(C)n1Cc1cccnc1
",2.5482400000000003,0.7030677704359999,2.063520201076754
"CC(C)n1cncc1[C@H]1CC(=O)C=CO1
",2.0082,0.746780041732,3.7993153106023967
"CCCC12CN3CCN(CC(C3)/C1=N\NC(=S)NC(C)(C)C)C2
",1.6525,0.610582238658,4.5418263655160125
"CN1[C@H]2CC[C@@H]1C[NH+](CC(=O)NC1(C#N)CCCC1)CC2
",-0.30962,0.776226150349,5.4833345764981125
"CCC[NH2+][C@H](c1ccnn1CC)[C@H]1CN2CCC[C@@H]2CO1
",0.7807,0.8569497026530001,4.673957958992199
"O=C(N[C@H](CO)c1ccccc1F)c1cccc(N2CCCC2=O)c1
",2.4159,0.876746220902,2.5554858347233034
"CC(C)(C)CC(=O)N1CCC[NH+](Cc2ncc(C(C)(C)C)o2)CC1
",2.0255,0.923187797066,4.2599791885188445
"Cc1ccc(OCCNc2ncnc3sc(C)c(C)c23)cc1
",4.10746,0.693061081036,2.1095607198241204
"CC(C)(C)NC(=O)C(=O)NC[C@@H](O)c1cccc2ccccc12
",1.9041,0.761869631518,2.558201085651435
"C[C@@H](CNC(=O)N(C)Cc1cccs1)Oc1ccccc1F
",3.4961,0.86445986231,2.6656452866669103
"Cc1nn(C)c(C)c1C(=O)C(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.60624,0.654408841033,3.3274945119423287
"CC[C@H](C)NC(=O)[C@@H](C)Oc1ccc2ccccc2c1
",3.5218,0.882380091075,2.479632312915365
"N#Cc1ccc(-c2noc([C@H]3CC(=O)N(C4CCCCCC4)C3)n2)nc1
",3.04198,0.779794958925,3.045306244593545
"[NH3+][C@H](C[C@H]1CCCc2ccccc21)c1cncc(Br)c1
",3.6373,0.8920152709970001,3.628211272748636
"COc1ccc2ccccc2c1CCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1
",2.518,0.8678014167910001,2.6151489844994438
"O=C(CCSc1ncc(-c2ccc(F)cc2)o1)Nc1ccccc1F
",4.7407,0.616703727822,2.136805082330488
"Cc1cccc(NC(=O)C2=[NH+]CCN2)c1C
",-0.67576,0.642889731743,3.332745398425254
"C[C@H](OC(=O)Cc1cccc2ccccc12)C(=O)NC(N)=O
",1.5089,0.844021800985,2.3699313461389035
"CN(C)C1(C[NH2+][C@@H]2CCCC2(C)C)CCCCC1
",2.393,0.815680068206,4.185324958449735
"C[C@H]1CN([C@@H]2CCOC3(CCCCC3)C2)CC[NH2+]1
",1.1358,0.7687592162469999,4.925882904752432
"CCc1ccc([C@@H](COC)Nc2ccc3nnc(C(F)F)n3n2)o1
",3.0169,0.706325470285,3.4885449246831333
"Cc1ccc(C)c(-n2nnnc2SCc2nc(-c3cccs3)no2)c1
",3.68294,0.481994978695,2.4467163573568325
"C[C@@H](Sc1nc2ccccc2n1C)C(=O)N(C)Cc1ccccc1
",3.7125,0.646481165371,2.431248544592634
"C[C@H]([NH2+]C[C@@]1(N(C)C)CCC[C@@H](C)C1)c1ccoc1
",2.4145,0.8867537829559999,4.618393837177458
"NC(=O)c1ccc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)cc1
",3.2437,0.900732688994,1.8076743883584496
"Cc1nc(COc2ccccc2C(=O)OCC(C)C)no1
",2.76982,0.7571233467730001,2.1629646113057035
"Cc1ncc(CN2CCC[C@@H](c3noc(C4CC4)n3)C2)s1
",3.09152,0.8577559022310001,3.079341142801717
"COC[C@H](O)C[NH+]1CCC(NC(=O)NCc2ccc(F)c(Cl)c2)CC1
",0.3329,0.568172761797,3.860371889513584
"Cc1ccc(CNC(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)cn1
",-0.5132800000000001,0.790523961629,3.479932241699811
"CCCN[C@]1(C#N)CCC[C@H]1CCSc1nnc(C)s1
",3.3908,0.76680709617,3.959201905165221
"COc1ccc(CNC(=O)CSc2ccccc2Cl)cc1OC
",3.7657,0.748621323224,1.7960505422046025
"CCN(CC)c1ncc2c(n1)CC[C@@H](C(=O)NCc1ccccc1)C2
",2.7441,0.875166004446,2.7924504609421543
"C[C@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CC(=O)N(C)C
",0.2699,0.8393196093529999,3.7719292598363694
"Cc1ccccc1-c1noc(CN(C)[C@H](C)c2nc3ccccc3s2)n1
",4.84772,0.48459850311,2.7555190219214807
"CN(C)c1ccc(Cl)cc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
",3.7613,0.7815577051739999,2.345011244760034
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)c1cc(C)oc1C
",2.8527400000000003,0.625829456847,2.7634709710632226
"CC[C@H]1CN(C(=O)c2cc(C)ccc2N2CCCC2=O)C[C@@H](C)O1
",2.76132,0.851373559602,3.1377646446236724
"CC[C@H](C(=O)N(C)C[C@@H](C)C(=O)NC)N1CCCC1=O
",0.2279,0.776909809838,3.429396313537387
"CC[C@@H](C)Nc1ncnc2sc3c(c12)CCCC3
",3.7805,0.886073432207,2.8223927572663015
"CC[C@@H]1C[NH2+]CC[C@@H]1c1cc(Br)ccc1F
",2.6651,0.857667593048,4.303574828037095
"C[C@@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)s1
",4.383,0.608983646764,2.6803410434907318
"Cc1nc(C2(NC(=O)CCc3c(F)cccc3F)CCCCCC2)no1
",3.95472,0.7888866273399999,2.603242795076968
"CC[C@H](CC[NH3+])NC(=O)[C@]1(C)CCCO1
",0.0823,0.700481700377,4.330333280123074
"CC(=O)[C@@](C)(C#N)Cc1nccs1
",1.80448,0.74205894566,3.553541941807305
"Nc1nccnc1C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
",3.7789,0.857993417194,3.552404151337825
"C[C@@H]1CCC[NH+](CCCCNC(=O)c2cccc(C(F)(F)F)c2F)C1
",2.6693,0.590532245748,4.1543689601028655
"O=c1c2oc3ccccc3c2ncn1C/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",1.3701,0.429174830791,3.3993933707449036
"Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)N=C3[O-])cc2)cc1
",3.62994,0.541192895268,2.618445531320795
"Cc1ccc(N2C(=O)CS/C2=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
",4.4675,0.565323476419,2.5391468445981484
"CC[C@H](C)c1ccc([C@@H](NC(=O)C(=O)Nc2cncc(C)c2)C(C)C)cc1
",4.3555199999999985,0.71417538502,3.0411946845891533
"COc1cc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
",3.5167,0.32315120255,2.0945896977151044
"Cn1c([C@@H](C#N)C(=O)c2ccc(-n3cccc3)nc2)nc2ccccc21
",3.24908,0.525360248451,3.0265750219214813
"Fc1ccc(C[NH+](Cc2nnnn2-c2ccccc2)C2CCCCC2)cc1
",2.7192,0.726242426688,3.568366725065074
"Cn1cnc(CNC(=O)NCCC[NH+](C)C2CCCCC2)n1
",-0.1482,0.63279785253,4.172687966567654
"C=C(C)Cn1c(C[NH2+]C(C)(C)C)cc2ccccc21
",3.0793,0.8032246943729999,3.296200422814458
"O=C(NCCCOC(=O)c1ccccc1Cl)c1ccncc1
",2.7119,0.653511651355,1.8165914890548895
"O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccc(-n3cccc3)cn2)CC1
",4.3808,0.699306510203,2.1532141799490248
"C[C@H]1CN(c2ccccc2C[NH+](C)CC2CC[NH+](C)CC2)C[C@@H](C)O1
",0.2396,0.8156808884379999,5.1340790464877335
"Cc1ccc2nc(C)c(C(=O)NNC(=O)c3ccc(C#N)cc3)cc2c1
",2.79812,0.694567567194,2.102498614858815
"CCCCCC1=NN2C(=N)/C(=C/c3cccn3-c3cccc(Cl)c3)C(=O)N=C2S1
",5.33017,0.484631987799,2.901562789917889
"N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(I)cc2)C=C1C1CC1
",3.49474,0.735526809376,3.6725351515855
"CSc1ccccc1NC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1
",1.1348,0.59276145217,2.28344320942079
"CC(C)c1nc(C(=O)N2CCCCC2)n[nH]1
",1.5542,0.833091350324,2.5075053984252555
"CCCCNC(=O)c1cccc2c1N[C@@H](c1ccc(O)c(OC)c1)[C@H]1CC=C[C@H]21
",4.7572,0.468114174322,3.40687365835531
"C[NH2+][C@]1(C(=O)[O-])CCC[C@H](Oc2ccc(C)cc2)C1
",-0.00168,0.855113853332,4.146084468927359
"Cc1ccc(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)s1
",3.86662,0.88130158657,2.483416572336884
"O=C(Nc1ccccc1C1[NH+]=c2ccccc2=[NH+]1)[C@@H]1Sc2ccccc2[C@H]1Cl
",0.1923,0.556595968741,4.504624028683509
"O=C(Cn1cncn1)N/N=C/C1=c2ccccc2=[NH+]C1
",-3.0552,0.474137735131,3.6490383508021287
"C[C@H](CNC(=O)[C@@H]1CN(C)CCO1)C[C@@H](C)O
",-0.1598,0.727888897368,3.6276743959200766
"Cc1nnc(N2CCC[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)c2nn(-c3ccccc3)c(C)c12
",3.01424,0.568304205669,3.7334260869809865
"O=c1c2c3nc4ccccc4nc3n(-c3cccc(C(F)(F)F)c3)c2ncn1C[C@@H]1CCCO1
",4.4814,0.375764535352,3.0962012748023438
"COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl
",2.2372,0.587791780475,2.513801550656669
"CCOC(=O)Nc1ccc(C(=O)N(C)CC2=NC(=O)[C@@H]3SC=CC3=N2)cc1
",2.3358,0.838064582561,3.591453729113656
"C[C@@H](NC(=O)CSc1nc2[nH]c(=O)cc([O-])c2s1)c1ccccc1
",2.0277,0.681848312654,3.276206010655982
"C[NH+](CCNc1nc(Br)cs1)C1CCCC1
",1.7748,0.874493598858,4.5439856599800645
"C[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1F
",3.1311,0.855170136948,2.584063329613788
"COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c(C)c1
",1.05242,0.670538385247,3.2727955762120486
"N#CC1(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1
",1.16848,0.622702677872,2.3754994436193986
"O=C(CSCC1CC1)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
",3.5610000000000004,0.732447359128,2.956741458792882
"CO[C@@H]1CC[C@@H]2OCCN(Cc3cccc(-c4ccccc4F)c3)[C@@H]2C1
",4.261,0.7846707756219999,3.2747457527598667
"COC(=O)[C@@H](c1ccccc1Cl)[NH+]1CCN(c2nc3cc(C)nn3c3ccccc23)CC1
",2.46352,0.483517000173,3.8372848802049266
"Fc1ccc(Oc2ccc3nnnn3n2)c(F)c1
",1.5898,0.6957192881209999,2.4719822898972406
"COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1C
",2.97152,0.620753594906,2.144907127550354
"COC1(C[NH2+][C@@H]2CCc3cc(Cl)ccc32)CCOCC1
",2.0863,0.927108783386,4.042380935276313
"COc1ccccc1[C@H]1CC[NH+](Cc2cnc(-c3ccccn3)s2)C1
",2.7861,0.7628457568610001,4.031961746869564
"Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1
",1.69212,0.565438859652,3.23443092128604
"O=Cc1cccc(O[C@H]2CCN(c3c(F)cccc3F)C2=O)c1
",2.9616,0.8068418272310001,2.9240956249582815
"O=C(CCc1nc(-c2ccco2)no1)N(CC1CC1)c1ccccc1
",3.7054,0.6387172178239999,2.3738685175254304
"CC(=O)Nc1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1
",1.6974,0.899725792409,2.48259452687622
"O=[N+]([O-])c1cccnc1N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
",3.2501,0.580712282785,2.7673099408434414
"Cc1ncsc1C(=O)Nc1ccnn1Cc1ccc(C(C)(C)C)cc1
",4.24612,0.7312019400499999,2.374776510901917
"CCc1nnsc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1
",0.7717,0.907775449082,3.2544015115824703
"CN(C[C@H]1COc2ccccc2O1)C(=O)Cn1cccn1
",1.1815,0.85762944132,2.8148024290564457
"CCC[C@H](C)CC(=O)Nc1cnn(CC(C)C)c1
",3.3039,0.7937519421320001,2.7532352943994987
"CCc1c(C(=O)Cn2ccc(-c3ccc(F)cc3)n2)[nH]c(C)c1C(C)=O
",3.97362,0.658206191788,2.50797948946366
"O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
",4.4133,0.572058120278,2.9679457700423377
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1cnc(-c2ncccn2)s1
",3.37744,0.55619673942,2.605568159253565
"Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])c1
",3.0714200000000003,0.398013653512,2.727306648721012
"CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cc1
",4.2645,0.7623588379359999,2.3146191328279286
"CC1(C)CCCC[C@@H]1NC(=O)Cn1cc(N)cn1
",1.5503,0.862404087659,3.135603727680505
"COc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)c2ccccc12
",3.9109,0.517853504301,2.2641889034216782
"CNC(=O)Cc1ccccc1NC(=O)N[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
",3.5574,0.745196586613,3.226862729185928
"Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
",3.26072,0.8392446153059999,1.836872465281525
"CC[C@@H](C)[NH+](C)CC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1
",0.83926,0.835249053936,4.092132529459849
"CC(C)(C)CNc1c(F)c(F)nc(F)c1F
",3.096,0.622206154537,2.88007905696184
"Cc1cccc(-n2ncc3c(=O)n(Cc4ccccc4Cl)cnc32)c1C
",3.90074,0.535438420666,2.2038018387360094
"CO[C@@H](C)C(=O)NCc1ccc(OC2CCCC2)nc1
",2.0541,0.8688452719740001,2.661809959428206
"Cc1ccc(NC(=O)c2cc3ccccn3n2)cc1C
",3.20344,0.7614519534,2.107922273124231
"CCC1=NC2=C(/C(=N/N)CC(C)(C)C2)[C@H]2[NH+]=c3ccccc3=C12
",0.1731,0.578187462065,4.626642133834022
"N#Cc1ccc(NNC(=O)c2ccnc(OC3CCCCC3)c2)cc1
",3.4216800000000003,0.8002961760539999,2.3226699927625223
"CC(C)Oc1cccc([C@H](C)NC(=O)NCc2ncn(C)n2)c1
",2.1627,0.8581526110100001,2.9291418823547315
"CSC[C@@H](CCO)NC(=O)Nc1nc(C2CC2)cs1
",2.256,0.723574144113,3.21392908265868
"CN(CC1=NC(=O)C2=C3CCC[C@@H]3SC2=N1)Cc1cccc(F)c1
",3.1906,0.830919046866,3.772019486949511
"CC(=O)N1CCC(CCNC(=O)c2ccnc(OC3CCC3)c2)CC1
",2.3913,0.859600473438,2.3239112578451153
"CC(C)(C)NS(=O)(=O)c1ccccc1/C=C/C=O
",1.9755,0.673474428277,2.477852925991914
"CCN(Cc1cccs1)C(=O)c1n[nH]c(C(C)C)n1
",2.6519,0.91094001129,2.7195929203024547
"Cc1cc(N2CCCN(c3nccs3)CC2)nc(N)[nH+]1
",0.95952,0.904961463759,3.337629853746876
"Cc1ccc(C(=O)N2C[C@@H](C)[C@](O)(C3CCC3)C2)cc1N1CCNC1=O
",2.14772,0.873605333961,3.505418534460116
"CCC1(CNC(=O)C2(c3cccc(C(F)(F)F)c3)CCOCC2)CCC1
",4.4501,0.796791499728,2.7013410279251997
"Cc1cccc(OCCCNC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1
",3.62662,0.74257448282,2.6504267391771994
"CN(C)C(=O)CNc1ccccc1C(N)=S
",0.8209,0.773478372946,2.054532017387688
"CCCCC(=O)Nc1cc2oc3ccccc3c2cc1OC
",4.7233,0.707990232417,1.9214090714724692
"CC1(C(=O)NCCc2ccccc2)CCCC1
",2.9256,0.840371271419,1.9077114797997403
"C[C@H](C(=O)Nn1cnnc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",-0.0881,0.809023885707,3.700991613639856
"CC(C)Nc1cc(-c2ccccc2)nc2ncnn12
",2.6116,0.776925023503,2.297860971496545
"CCN(CC)C(=O)N1CCN(Cn2nc(-c3cccs3)n(C3CC3)c2=S)CC1
",3.51439,0.655887863408,2.7290667462205978
"COc1ccnc(N2CCC[C@@H]2Cn2cncn2)n1
",0.7457,0.8211849267129999,3.0931630034548654
"COc1ccccc1NC(=O)Cn1cnc2onc(-c3ccccc3F)c2c1=O
",2.8379,0.5549174739989999,2.281018211604636
"c1ccc(-c2ccc(-c3n[nH]c4c3C[NH+](C[C@@H]3CCCO3)CC4)cc2)cc1
",2.8637,0.745633552317,3.8847400068344773
"Cc1cncc(NC(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)c1
",3.25672,0.902651248121,2.0689649718221848
"O=C(Nc1ccccc1O)c1cc2cccc(Cl)c2o1
",4.0441,0.67377159301,1.9824275362821275
"Cc1ccc(CCC(=O)Nc2ccc3[nH]nnc3c2)o1
",2.43062,0.76213011512,2.508063806001516
"COc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4Cl)CC3)ncn2)cc1
",3.5332,0.572429943978,2.1358913959100896
"COc1ccc(CCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC
",4.26,0.592823118556,2.2009729343716278
"COc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
",2.1725,0.832725179196,2.2382135776843377
"C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C
",3.1872,0.425141348393,5.244284118193684
"Cc1oc(-c2ccccc2)nc1Cn1c(=O)oc2ccccc21
",3.60622,0.5652492501690001,2.1118532058096537
"Cn1cnc(S(=O)(=O)NCc2ccsc2)c1Cl
",1.6135,0.938838732159,2.6511268109731247
"Cc1ccc(CN2C[C@@H](C(=O)N[C@H](c3ccccc3)c3ccccn3)CC2=O)cc1
",3.64432,0.670220908487,2.833718846965416
"O=C(CCc1ccccn1)C1CC1
",1.9933,0.703742718557,2.0114073175763942
"C[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2
",2.1853,0.756706811304,2.751749175767636
"CCC[NH2+][C@@H]1[C@H](C[NH+](C)C[C@@H]2C[C@@H]2C)CCC1(C)C
",0.9353,0.695736466018,6.072193208761599
"Cc1ccccc1Nc1nc(N)c(C(=O)c2c[nH]c3ccccc23)s1
",4.48962,0.453847901347,2.2704243130997206
"CO[C@H]1CCCC[C@H]1NC(=O)C/C=C/c1ccc(C)cc1
",3.47212,0.880615979304,2.9779192038901634
"O=C1C[C@@H](c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1
",3.3731,0.500791301107,2.771382004732354
"COc1ccc2c(c1)[C@@H]([NH2+]CCn1ccnc1)CC2
",1.1426,0.8849706837029999,3.762960805652668
"CNC(=O)NCC(=O)N1CCC[C@H](C[NH+]2CCCCCC2)C1
",-0.3871,0.686609366517,4.009518735798423
"CCn1nc(C)c(NC(=O)N2CCO[C@H](c3ccccc3F)C2)c1C
",3.26434,0.912594258754,2.8511237576454533
"CCOc1cc(C(=O)Nc2cncc(C)c2)ccn1
",2.43602,0.913067565198,2.1086976614732347
"Cc1c(NC(=O)c2ccccc2Cn2cncn2)cccc1C(N)=O
",1.98602,0.7478142266069999,2.093872037910121
"CSC[C@@H](C)N(C)C(=O)Nc1ccn(C)n1
",1.6353,0.880280200317,3.2878891133517687
"Cc1cc(C)cc(C(=O)N2CCC[C@@H]2C(N)=O)c1
",1.39334,0.8658198688240001,2.382056644477992
"Cc1ccc(SCCNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
",4.31332,0.330272389636,2.0608200389524427
"Cc1cc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)no1
",1.15132,0.807846504363,3.3461907248574714
"COC(=O)[C@@]1(N)CCC[C@@H](N2C[C@H]3CCC[NH+]3C[C@@H]2C)C1
",-0.4491,0.7038521594580001,5.397553435174581
"CCOC(=O)[C@@H]1C(=N)/C(=C\c2cccnc2)C2=C(C(=O)OC)S[C@@H](c3cccnc3)C(=O)N21
",2.52637,0.6689724255939999,4.046552857143956
"O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c[nH]1)N1CCc2ccccc2C1
",2.9602,0.699969460088,2.4032379584676336
"Cc1ccc(NC(=[NH2+])Nc2nc(C)c(Cc3ccccc3)c(O)n2)cc1C
",2.33736,0.422514484906,2.739529403133566
"COc1cccc(CN(C(=O)[C@H](C)[NH3+])C2CC2)c1
",0.8166,0.853017833467,2.9794842739913374
"CC(C)n1cc2cc(NC(=O)N3CCC[C@@H](C)[C@H]3CO)ccc2n1
",3.2419,0.8929554338879999,3.417977733027805
"CCCN1CCO[C@@H](c2ncc([C@@H](C)Cl)c(C)n2)C1
",2.86812,0.7905842670059999,3.5333712613801893
"CCCn1cnc2sc(C(=O)Nc3ccc(I)cc3C)c(C)c2c1=O
",4.34174,0.5567823233129999,2.3617763197886816
"Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCc1cc3ccccc3[nH]1)C2
",3.6176,0.425416785555,3.0224886346552458
"COC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C
",4.3075,0.645181675052,3.947395646994834
"Fc1ccc(N[C@@H]2CCCc3cccnc32)cc1
",3.7102,0.843611517664,2.5042917915411724
"O=C1C[C@@H]2CCN(C(=O)c3ccccc3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2
",3.3162,0.7707958853550001,3.001997343468912
"Cc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCC[NH+](Cc2ccccc2F)C1
",3.4953199999999995,0.629368870561,4.0323498454411135
"Cc1cc(/C(C#N)=C\c2ccc3c(c2)CCN3C)ccc1[N+](=O)[O-]
",3.9597,0.35870299711,2.486662195494036
"C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)/N=c1/[nH]nc(-c2ccoc2)[nH]1
",2.9114,0.735721631066,3.723040884935181
"CN(Cc1ccc2nonc2c1)C(=O)c1cc(Cn2ccc3ccccc32)[nH]n1
",3.2211,0.492869362042,2.709362297086836
"Cc1ccc(N2C(=O)c3ccc(C(=O)n4ccnc4C)cc3C2=O)cc1
",2.98904,0.662717081457,2.2824492997903203
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]
",-1.1365,0.7564475299510001,3.3329686494154336
"CC[C@@H]1COCCN1C(=O)Nc1cc(Br)cn(C)c1=O
",1.7905,0.896147822942,3.0221506145625456
"COc1cccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)c1
",3.1527,0.7996311387080001,1.684812826952129
"CCCN(C[C@@H]1COc2ccccc2O1)c1ncnc2ccsc12
",3.7477,0.686724542361,3.076380945331912
"C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)C(=O)[O-])C1
",-0.9243,0.655245211049,5.3844023229962845
"O=C(c1ccc2nccnc2c1)N(C[C@H]1CCCO1)c1nc2ccc(Cl)cc2s1
",4.7187,0.45287128257,2.8853949607663765
"Cc1ccccc1Cc1noc(C[NH2+][C@H](C)c2ccccc2Cl)n1
",3.44682,0.730382466552,3.4038964100264337
"COc1ccc(/C=C\C(=O)/C=C\N(C)C)cc1
",2.3528,0.729170370584,2.2902783658012758
"CCNC(=O)NNC(=O)CCCc1nc(-c2ccc(F)cc2)no1
",1.5487,0.700426706709,2.2128816727682987
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)Nc1cccc(-c2ncon2)c1
",3.609,0.7336971558,3.071023707313593
"NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
",1.8661,0.435758053009,2.5127161957269952
"COc1ccc(F)c(NC(=O)C(=O)N[C@@H](c2ccc(F)cc2)C2CC2)c1
",3.1794,0.7934499334899999,2.5631806373060964
"Cn1nc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c2ccccc2c1=O
",1.7269,0.637493510051,2.3808606583145533
"O=C(NCCCOC1CCCCC1)Nc1ccc(F)c(F)c1
",3.8257,0.760138633713,2.01870137916478
"CC[NH2+][C@@H](COCC)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.5782,0.754954196786,4.686612462650098
"Cc1nnc(S[C@H](C)C(=O)Nc2ccc(CC#N)cc2)s1
",3.0319,0.8478031541769999,2.6709135753150233
"CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H]1CCCN1C(=O)c1ccc(C)cc1
",5.27634,0.433281324062,2.7494380094962216
"CCCSc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1
",2.661,0.350763230473,2.864196697355247
"CCSCCN1CCN([C@H](C#N)c2ccccc2)CC1
",2.62198,0.750876746094,2.783970855700716
"CCCNC(=O)c1cccc2c1N[C@@H](c1c(C)cc(C)cc1C)[C@@H]1CC=C[C@H]21
",5.57816,0.668661788868,3.4916855462871634
"C[NH+](CCOc1cccc(C(N)=S)c1)[C@@H]1CCSC1
",0.7198,0.7723129986139999,4.297432219290204
"C=C(C)C[C@@H]([NH3+])CSc1cccc(C)c1
",2.66382,0.599476601065,3.59472286889776
"COCC[C@@H](C)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
",2.1149,0.752237761403,2.850008153249848
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(CCO)C1CCCC1
",-0.1964,0.7998143578579999,3.834945504723557
"CC(C)OC(=O)N1CCC([NH2+][C@@H]2c3ccccc3C[C@@H]2C)CC1
",2.4927,0.9298574509,3.9927083741833065
"Cc1cc(F)cc(C[C@H](C)C[NH2+]CC(C)C)c1
",2.53212,0.7828072272609999,3.827065639381989
"Cc1ccc(C[n+]2ccccc2NC(=O)c2ccnc(NC3CC3)c2)cc1
",3.55242,0.646101481393,2.555683358287725
"CCc1nc2n(n1)CCC[C@H]2NC(=O)NC[C@](C)(O)c1ccc(C)o1
",1.78372,0.770044811257,3.8782411053489216
"Cc1cccc(C2=CCN(C(=O)NCc3nccn3C(F)F)CC2)c1
",3.58552,0.897032670935,2.646559795223231
"Cc1cc(Br)ccc1N(C)C(=O)c1cc(C(C)C)no1
",4.1455199999999985,0.812874943773,2.5042209235965665
"COc1ccc(N(C)C[C@@H]2CC[NH2+][C@@H]2C)cc1
",1.1032,0.857730911577,3.9605517806831654
"CCc1ccc(-c2nc(CC(=O)N(C)[C@@H](C)c3sc(C)nc3C)cs2)cc1
",5.20794,0.550266927061,2.9399871866035348
"Cc1cc(C)c(NC(=O)CNC(=O)CCc2ncc(-c3ccccc3F)o2)c(C)c1
",4.0934599999999985,0.592516553032,2.2754372195513763
"O=C(N[C@H](CCCO)c1ccccc1)N1CC[C@H](c2ccccc2)C1
",3.6993,0.8202789279289999,2.7484743433438052
"O=C(NC1=CC2=CC=N[C@H]2C=C1)[C@H]1NOC2=C1CCCCC2
",2.0573,0.823529833087,4.706573851887353
"CN1C(=O)C[C@@H](NC(=O)N[C@@H]2CCOc3ccccc32)[C@@H]1c1ccc(Cl)cc1
",3.4348,0.812885141033,3.4465548403475332
"CC[C@H](NC(=O)N1CCC[C@@H]1c1cc(OC)ccc1OC)c1ccc(Cl)cc1
",5.355,0.684078449084,2.824252553631853
"Clc1ccc(CSc2nncc3ccccc23)cc1Cl
",5.2289,0.595117302694,2.1544569094497934
"FC(F)(F)c1cccnc1C[NH+]1CCC[C@H](Nc2ccccc2)C1
",2.7598,0.894078662766,4.014411397481457
"Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2ccccc2)c1
",2.39224,0.518557527269,1.865081669841844
"O=C(Nc1ccc(N2CCOCC2)cn1)C1CCN(c2ncccn2)CC1
",1.5633,0.884739240068,2.299763077222636
"CCC[C@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
",2.82162,0.640432142902,2.3267723430651195
"CC(C)[C@H]1C(=O)NC(=O)CC12C[C@@H](C)C[C@@H](C)C2
",2.7476,0.724481997623,4.565697156761146
"O=C(c1ccncc1)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccccc1
",0.6021,0.7465139205069999,3.8177117376037093
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc[n+]1Cc1ccccc1
",2.3859,0.880977276209,3.4881462964139818
"CC(=O)Nc1nc(C2CCN(C(=O)C3CCC3)CC2)cs1
",2.6076,0.930731630784,2.291316110653812
"C[C@@H](c1ccccc1)N1CC(=O)NC1=O
",1.2994,0.746394744004,2.594854871041957
"C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O
",2.7457,0.8213683893989999,2.347477823579517
"CC[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cccc(C)c1
",3.01852,0.8309276558650001,2.738456622403852
"Cc1nsc(N(C)S(=O)(=O)c2cn[nH]c2C)c1C(=O)[O-]
",-0.32836,0.8543197842470001,3.5268098447383167
"O=C(CN1CCN(CC(=O)C2=c3ccccc3=[NH+]C2)CC1)NC1CC1
",-2.9836,0.603680487858,3.187583928484335
"COc1ccc(N2C[C@@H](C(=O)NCc3cn(-c4ccccc4)nc3-c3ccncc3)CC2=O)cc1
",3.6122,0.437148154905,2.7651528803150214
"O=C(c1cc(F)cc(Br)c1)c1cnccn1
",2.6092,0.792259150131,2.2725577061175617
"CC[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1F
",3.6204,0.8152075129999999,2.6035689375207984
"C=CC[NH2+]CC(=O)N(C)[C@@H](C)c1cccs1
",1.0169,0.591943878752,4.1311525952187385
"Cc1cc(NC(=O)C[C@@H](C)[NH2+]CC2(C(C)C)CC2)no1
",1.69972,0.804601538838,4.020608609900538
"C[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(C(N)=O)cs1
",1.099,0.8225367575579999,4.500027135729402
"COCC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2F)[C@@H]1O
",-1.22,0.621366782504,4.233513618132173
"CCC[NH2+]Cc1cncc(Oc2ccccc2C)n1
",2.05072,0.810487834971,3.2616816707972447
"Cc1ccc(C(=O)CCC(=O)N[C@H](CO)c2ccco2)cc1C
",2.70914,0.7664218828079999,2.6595659208162683
"O=C(Cc1ccccc1)Nc1ccccc1C(=O)NC1CCCCC1
",3.9303,0.839748482788,1.6869703088847563
"CC1=C([C@@H]2OC(=O)c3ccccc32)[C@H](O)N=N1
",1.9563,0.753522099267,3.718249857606243
"COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1
",3.8751,0.533330265865,1.9909507016992656
"Cn1cc(C(=O)C[C@@H]2CCCN2C(=O)c2cn(C)nc2-c2cccs2)cn1
",2.7597,0.631735020171,3.1577161456444927
"CC(C)Oc1ccc(NC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)cc1
",3.6657,0.8162877175550001,2.667671637306096
"CCCOc1ccc(CNC(=O)c2cc(C)ccc2N2CCCC2=O)cn1
",3.23562,0.802607044061,2.23521687092893
"CCOC(=O)c1c(C)oc2ncnc(N[C@H](C)c3ccc(F)c(OC)c3)c12
",4.02872,0.629413560489,2.9366124173727637
"CCN(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccc(F)cc1
",3.1969,0.735979154997,2.022726152564603
"CN(Cc1ccccc1)Cn1nc(Nc2cccc(F)c2)sc1=S
",4.6462900000000005,0.620268549641,2.285368589943195
"CN(C)c1ccc(/C=C2/SC(=S)N(NC(N)=O)C2=O)cc1
",1.5371,0.657839868504,2.5285407864240743
"C[C@@H]1CN(C(=O)[C@@H]2CCN(c3ccc(F)c(F)c3)C2=O)C[C@@H](C)S1
",2.6701,0.7639560065109999,3.6016095751993644
"COC(=O)c1cccnc1N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
",0.6107,0.621072035484,2.3574762187277205
"C[NH+]1CCC(NC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[NH2+]2)CC1
",-1.3258,0.602995319909,5.633671309139457
"Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1nncn1-c1ccccc1
",4.35842,0.412682075119,2.3240391421467312
"Cc1ccc(N2C[C@H](C(=O)NC[C@](C)(O)CCc3ccccc3)CC2=O)cc1
",2.84792,0.77042944323,2.8729401875169565
"CCn1ccnc(N2CC[C@]3(CCOC3)C2)c1=O
",0.88,0.792391660806,3.723134585582113
"Cc1nn(C)c(C)c1C[C@@H](C)C(=O)OC1CCN(S(C)(=O)=O)CC1
",1.18274,0.748519105422,3.0437149614478383
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCn3nccc32)cc1
",1.3903,0.636698447604,2.5519312345130043
"CC[C@H](NC(=O)N1CCNC(=O)C1)c1ccc(C)cc1
",1.58752,0.8875118398019999,2.6067718882888187
"CCCO[C@@H](C)C(=O)Nc1cccc(C#N)c1
",2.31188,0.848188818343,2.402491420354023
"Cc1ncsc1C(=O)N1CCCC1
",1.68752,0.68997005176,2.146549521318597
"CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)C1=O
",3.0135,0.401777922399,3.0923494414009944
"Cc1nc(NCCC(=O)NCCn2nc(C)c(C)c2C)c2c(C)c(C)sc2n1
",3.35672,0.6232876090739999,2.6235745776296966
"CN(Cc1nn(-c2ccccc2)c2c1CN(Cc1cccc(F)c1)CC2)C(=O)CC(C)(C)C
",4.9643,0.5123926532899999,2.5460946434130083
"COC[C@@H](C)N1C(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2C1=O
",2.5897,0.7353689161589999,2.5879865712189183
"CCN(C(=O)c1ccc(F)cc1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
",3.29074,0.610884356037,2.8063059558343024
"CCc1ccc([C@@H]([NH2+]Cc2noc(C3CC3)n2)C(C)C)cc1
",2.9701,0.846701313866,3.6704852370391183
"COc1ccc(-n2c(=O)c(CCC(=O)Nc3nc(C)cs3)nc3ccccc32)cc1
",3.73052,0.49898767715,2.262407843113861
"Clc1ccc(Cc2nc3ccccc3[nH]2)c(Cl)c1
",4.4605,0.703784897336,1.9158941242167664
"CNC(=O)CNS(=O)(=O)c1ccc(C(N)=S)cc1
",-0.6549,0.6512922452059999,2.0568490798380683
"CC[C@@H](NC(=O)NCc1ccc(N2CCSCC2)cc1)c1cccc(Cl)c1
",4.8437,0.6929536502529999,2.670779328615368
"CCC[C@@H]1CN(Cc2ccc(C#N)o2)CC[NH2+]1
",0.69898,0.848583666892,4.395584723403556
"Cc1nnc2n1CCC[C@H]2N[C@H](C)Cc1ccc(Cl)cc1
",3.2956199999999995,0.92597970046,3.16568228081324
"CCOC(=O)C(C#N)=C1CCCc2cc(OC)ccc21
",2.87178,0.477907140245,2.475473762424404
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC12CC3CC(CC(C3)C1)C2
",3.0533,0.6766633717849999,3.639451401913808
"O=C([O-])CS(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1
",-2.4934,0.656372226532,3.8794535291675016
"CCn1nc(C)cc1C[C@H](O)[C@@H]1C[NH+](C)CCN1C
",-1.05648,0.768993081311,4.909919582404656
"Cn1cc(/C=C/C(=O)NO[C@@H]2CCCCO2)c2ccccc21
",2.7659,0.6936231844030001,2.9977189761830383
"COc1ccc(C[S@@](=O)[C@H](C)c2ncc(C(C)(C)C)o2)cc1F
",4.1297,0.790400007271,3.662821559905773
"C[C@@H]1C[C@@H](NC(=O)c2cccc3cc[nH]c23)C(=O)N1c1ccccc1
",3.0917,0.7638358433310001,3.1086518196346367
"CC1(C)C(=O)[C@]2(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@H]1C2
",3.9191,0.8197371496349999,3.9219905981249408
"CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(O)c1
",3.3252,0.614220090331,2.031585797155968
"COc1ccc(C2=NN=C[C@@H]2/C=C(/C#N)C(=O)NCc2ccccc2)cc1
",2.86628,0.631349855405,3.209747967668624
"C[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C
",4.9667,0.540985641372,2.7726920967370763
"Cc1ccc(C[C@H](C)N(C)C(=O)c2nc(C3CC3)n3ccccc23)cc1
",4.223319999999998,0.665098827575,2.864863856484177
"O=C1N=C([O-])/C(=C\c2ccc(N3CCCC3)o2)C(=O)N1c1ccc2c(c1)OCO2
",1.9175,0.736358426874,3.1424407456970487
"Cc1cc(C(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)c(C)o1
",4.2899400000000005,0.704674698945,2.7628518335775745
"O=C(Nc1c(F)cccc1F)C1[C@H]2CCCC[C@@H]12
",3.3395,0.842000757699,3.0533935135319914
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)CCn1c(C)c(C)sc1=O
",1.7647400000000002,0.834902944429,3.256177993794465
"Cc1noc(C)c1[C@@H](C)NS(=O)(=O)Cc1ccccc1C(F)(F)F
",3.49084,0.864059645559,3.0544608749093776
"CCSc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(=O)OC)CC[C@@H](C)C2
",4.7334,0.637733870966,2.9089081633807563
"O=C(NCC1CCN(C(=O)c2ccccc2)CC1)NC[C@H]1CCC[C@@H]1O
",1.999,0.755886100176,2.8523561498447325
"COc1cccc(OCc2nc(C(=O)NCC(F)(F)F)co2)c1
",2.5543,0.879280741526,2.27457534989691
"CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)N[C@H]1CCCc2ccccc21
",3.4202,0.736930544912,2.545206818113666
"COc1ccc(OC)c([C@H](C)NC(=O)N[C@H]2CC=CCC2)c1
",3.1727,0.809727137684,2.985921521289912
"CC1(C)C(NS(=O)(=O)c2cc(Br)cnc2N)C1(C)C
",2.1392,0.879619834047,2.8483470204475942
"COc1ccccc1COC1CCN(S(=O)(=O)CC#N)CC1
",1.52958,0.800070640079,2.383244945276088
"CC[C@H](C)[C@@H](O)[C@@](C)(CC)[NH+]1CCCC1
",1.2408,0.715406483768,5.31454079910417
"O=C(C[NH+]1CCC(NC(=O)CSc2ccccc2F)CC1)Nc1ccccc1
",1.72,0.623108987023,3.0724554079105264
"CCC[C@@]1(CC)NC(=O)NC1=O
",0.7747,0.6248160238,3.343567709250272
"CC[C@@H]1CC[C@](C[NH3+])(N2C[C@@H]3CCCC[NH+]3C[C@@H]2C)C1
",0.3187,0.785334690866,5.910023194708063
"NC(=O)C[C@H](NC(=O)C[C@@H]1C=CCC1)C1CCCCC1
",2.2832,0.7329810429610001,3.3527792331004447
"CC[C@@H]([NH2+][C@H](C)[C@@H]1CN(C)CCO1)c1c(C)nn(C)c1C
",0.77054,0.887223320021,4.62016555174457
"CC[NH+](CC)[C@H]1CCN([C@@]2(CN)CSCC(C)(C)C2)C1
",0.846,0.802065200907,5.236818231996286
"CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)/C(=C(\[O-])OC)C(C)=N2
",1.7331,0.5115999243289999,4.019102219183913
"[NH3+]C1(C(=O)N2CCN(Cc3cccnc3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1
",-1.3341,0.7684872883059999,3.931043863911848
"Cc1nc(C)c(CC(=O)Nc2nc(-c3ccco3)cs2)c(=O)[nH]1
",2.28444,0.765507698665,2.6030214297785683
"CCn1nc(C)c(Br)c1C[C@H](O)[C@H]1CSCCS1
",2.72592,0.900884474003,4.0556879325268325
"CC#CC[C@H]([NH2+]CC)[C@@]1(N(C)C)CCC[C@H](C)C1
",1.8622,0.744267485774,5.069520782901276
"CNC(=O)[C@H](C)CN(C)C(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C
",1.51234,0.634077576705,2.9634864065368665
"COC[C@H](C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1N
",2.5693,0.540628832756,2.8870024676311186
"CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3c(F)cccc3s2)c1
",4.1598,0.516216836859,2.4605551893187148
"CNC(=O)c1cccc(C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1
",1.6656,0.8994071035969999,2.6460562851179787
"[NH3+]C[C@H]1CC[C@H](C(=O)OC[C@H]2CCCO2)O1
",-0.5019,0.686813538661,4.195983045280695
"O=C(NCC1(c2ccc(Cl)cc2)CC1)NOCc1ccccc1
",3.8026,0.767311600716,2.215948164582226
"CCc1ccc(C[C@H](C(=O)[O-])c2ccccc2Cl)s1
",3.0401,0.840385206161,3.158664641439522
"Cc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1C(=O)[O-]
",2.60112,0.928099283143,2.2266527529697075
"Cc1cc(NC(=O)c2ccccc2F)n(Cc2ccccc2)n1
",3.63122,0.778952281964,1.84912368905775
"CC(=O)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1
",0.2446,0.781687449347,3.0796248565465496
"Nc1cnccc1NC(=O)Cc1c(F)cccc1F
",2.1232,0.8942493776070001,2.0920591031761866
"C[C@@H](O)c1ccc(-c2ccccc2)cc1
",3.4069,0.7679073176019999,1.840468032299304
"Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccncc1
",3.3878,0.7903657217739999,2.0024376429010413
"COc1ccc(Cl)c(NC(=O)C(=O)N(C)Cc2ccccc2F)c1
",3.0848,0.851449896812,2.0447530837102974
"O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1O)N1CCCCCC1
",2.1929,0.907160775541,1.9787024872479364
"COc1ccc(C(=O)CSc2nc(C)nc3ccccc23)c(OC)c1
",3.93042,0.366887829934,2.0875847139664567
"CN(CC[NH+]1CCCC1)c1cc2c(cc1Cl)C(=O)C(=O)N2
",0.5897,0.815775984869,4.050408939858507
"C[C@H]1CC[NH+]([C@@H](C)CN2CCOCC2)CCN1Cc1ccccc1
",0.8864,0.877882952185,4.09348466011445
"CCOC(=O)c1cccc(N(C)[C@@H]2CCc3ccccc32)n1
",3.382,0.795417863258,2.7787055489852364
"[NH3+][C@@H]1C=C[C@@H](C[NH2+]CC(C2CC2)C2CC2)C1
",0.1726,0.61740313993,5.507608674190941
"CSc1cccc2sc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)nc12
",5.3489,0.493643780904,2.5847787618129328
"Cc1nn(-c2ccc(F)cc2)c(C)c1C[NH+](C)Cc1nccs1
",2.29964,0.779829574366,3.688465092413904
"COc1ccc([C@@H](NC(=O)N[C@@H](C)Cn2cncn2)C2CCOCC2)cc1
",2.1423,0.77880409042,3.2252932612723475
"CCN(CC1CC[NH2+]CC1)C(=O)c1n[nH]c(C(C)C)n1
",0.3636,0.835562870706,3.9478465646222074
"Fc1ccc(C(Br)c2ccc(F)cc2)cc1
",4.4491,0.6834106297679999,1.7733792445791003
"C[C@@H]1CC([NH2+]C2CC[NH+](C3CCCCC3)CC2)C[C@@H](C)O1
",0.8858,0.8080199815670001,5.447071284596342
"Cc1cc(C)c(C(=O)CSc2nnc(Cc3cccs3)o2)c(C)c1
",4.62216,0.454134480247,2.46322827910314
"COC(=O)N1CCC[C@H](NC(=O)N[C@@H](C)c2c(F)cccc2Cl)C1
",3.0701,0.862554064437,3.0280293664689917
"C[S@](=O)c1ccc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)cc1
",1.1669,0.856930029597,4.467793312803813
"CCN(C(=O)CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)c1ccccc1
",-1.0853,0.646566247838,3.7595270285851634
"NC(=O)[C@H]1COCCN1C(=O)Cc1csc(-c2cccc(F)c2)n1
",1.2044,0.909781639476,2.8601127979863
"Cc1cc(-n2nc(CC(C)(C)C)c(Cl)c2N)ncn1
",2.7949200000000003,0.911927149954,2.9473412512168253
"Nc1cccc2c1C(=O)N([C@H]1CCC[C@H]([NH3+])C1)C2=O
",0.4179,0.578057861237,3.772847023354065
"Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(OCCC(C)C)c1
",4.580419999999998,0.5636137172160001,1.8894659518957084
"Cc1cscc1C(=O)Nc1cc(Cl)ccc1N
",3.54442,0.797734964357,2.3139435049174804
"O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1
",4.9713,0.5653654188889999,2.0527217458460942
"O=C(NCC(=O)N1CCC[C@@H]1Cc1ccccc1)c1cc2ccccc2[nH]1
",3.1314,0.723470574677,2.5530257221439427
"CC(C)c1cc([C@H]2CCC[NH+]2Cc2cc(F)ccc2F)no1
",2.9962,0.931385128107,4.494254523771302
"Cc1cccc2nc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CC3)cn12
",4.57092,0.647951605497,2.336039605375147
"CC(C)CCN(C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
",2.6586,0.8023823128309999,2.087781002062931
"COc1ccccc1C(=O)Nc1cc(-c2ccco2)ccc1F
",4.3466,0.746539962087,1.8453076051416664
"COc1ccccc1O[C@H]1CCC(=O)C1
",2.1956,0.7623433713969999,2.4751177639629898
"C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1F)c1cccc(N2CCCC2)c1
",3.8251,0.6316180197919999,2.500698629929909
"Cn1cc(S(=O)(=O)NCc2ccc(-n3cncn3)cc2)cn1
",0.4793,0.7532234294660001,2.3249673132307134
"COCCCNC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
",1.93894,0.819808871507,2.3296981864353725
"COc1ccccc1-c1ccc(=O)n(Cc2ccc3ccccc3c2)n1
",4.1204,0.538995228062,1.9316914327834984
"CSc1nccnc1CNC[C@@H]1CCCC[NH2+]1
",0.404,0.7622882304590001,4.4332330373753
"O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCC[C@H]1c1ccncc1
",4.1389999999999985,0.645873287797,2.5216196917113862
"C#CCNC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
",1.2535,0.832496027045,2.824070811299377
"Cc1ccc([C@@H]2CN(CC(=O)NC3CCCCC3)CCO2)c(C)c1
",3.12564,0.909935805187,2.651291727752186
"CN(Cc1ccccc1)C(=O)c1cccc2c1N[C@H](c1ccc(O)cc1O)[C@H]1CC=C[C@H]21
",5.1965,0.482890623247,3.481808352462078
"CCCc1cc(NC(=O)N2CCO[C@@H]([C@H]3CCCO3)C2)n(C)n1
",1.7843,0.923979841224,3.5079034683199413
"Cc1ccc(NC(=O)C2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1C
",3.67064,0.7122798736,2.0763585062011245
"C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccccc1C#N
",2.7635,0.647661106053,2.76317842081627
"CCOC(=O)c1cccc(OC(=O)[C@@H](C)CC)c1
",2.8148,0.591405151816,2.2891348234418856
"C[C@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc2S1
",3.1484,0.797709688275,2.9812929232743297
"O=C([O-])CCC(=O)[C@H]1CSCCO1
",-0.7824,0.626667902683,4.245846667082029
"C[C@@H](CO)CS(=O)(=O)Cc1cccc2c1OCCO2
",1.001,0.886305409872,3.087330824313252
"CC(=O)Oc1cn(C)c2ccc(Br)cc12
",2.8661,0.738872483817,2.2343440006050432
"CCOc1cccc(/C=[NH+]/C[C@H](c2ccc(F)cc2)N2CCOCC2)c1O
",1.503,0.729594832858,3.43095802684022
"COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1ccc(C#N)cc1
",2.61968,0.792299003661,2.069427280132686
"O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cc(Cl)cc(Cl)c1
",5.1878,0.491073045199,2.106534104848276
"Cc1nc2c(c(N3CCN(C(=O)c4ccccc4F)CC3)n1)CC[NH+](Cc1ccccc1)C2
",2.02772,0.669748694213,3.5753926740097874
"COc1ccc(CN(C)CCc2ccc([N+](=O)[O-])cc2)cc1O
",2.9835,0.6212777773100001,1.992624388358449
"Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC(C)(C)[C@H](O)c1ccccc1
",2.71772,0.399011510392,2.8341749880516574
"CCC(=O)N(C1CC1)[C@H]1NN=C(S[C@@H](C)C2=NC(=O)C3=C(c4ccccc4)CSC3=N2)S1
",3.9379,0.6347004237430001,4.656892778093999
"CN(CC(=O)N(C)C)Cc1ccc([N+](=O)[O-])c(NN)c1
",0.4004,0.453708476147,2.3776887997455742
"Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2)c1C
",3.3626400000000003,0.792447233827,1.906843708498826
"Cc1cc(C(=O)NC[C@@H](c2ccc(Cl)cc2)n2cccn2)no1
",2.85232,0.774680150928,2.8337022844526327
"O=S1(=O)CC[C@H](Nc2ncc(Cl)cn2)C1
",0.7290000000000001,0.8485308128569999,2.9759142117012964
"COc1ccc2cc(C[NH+]3CCC(n4cc(CO)nn4)CC3)ccc2c1
",1.3522,0.734757529226,3.4800266554555632
"N#CCc1ccc(OCc2ccc([N+](=O)[O-])c(F)c2)cc1
",3.3789800000000003,0.6112523994910001,2.0698973362079194
"CCOc1ccc(NC(=O)C(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)c(C)c1
",1.15172,0.67347279817,3.7117690988445577
"Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(C)c(C)c2)cc1
",5.22498,0.674433904885,2.042569697715104
"O=c1[nH]nc2ccc3nnc(-c4ccncc4)n3n12
",0.1273,0.533700271586,3.0215418006673747
"CCn1cc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(C)nc21
",3.09232,0.73155745081,3.819047485829892
"O=C(CCOC1CCOCC1)Nc1cc(Cl)ccc1-n1cccn1
",3.0499,0.860131874319,2.374476760033973
"CC(C)[C@H](CNC(=O)C(=O)Nc1ccc(Cl)cc1)N1CCOCC1
",1.7515,0.797075867766,2.583478010385841
"O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)Nc1ccc(N2CCOCC2)cc1
",2.7109,0.4855106077970001,2.330124699244273
"COc1ccc(/C(C)=C/C(=O)NNC(=S)Nc2ccc(C)c(C)c2)cc1
",3.73314,0.422942359105,2.1994448740790453
"Cn1cc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)c(C(C)(C)C)n1
",1.8178,0.906961227252,3.2042243672709017
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CCC(=O)[O-])[C@H]2c2ccccc2F)cc1
",0.3549,0.638002836784,3.346709915517508
"CC[C@H](CCO)C[NH2+][C@H]1[C@@H]2CCCO[C@@H]2C1(C)C
",1.162,0.7584286169140001,4.909437278149478
"CCNS(=O)(=O)[C@H]1CC[NH+](Cc2nnc(-c3cccc(C)c3)o2)C1
",0.14152,0.79294587882,4.301432369348467
"Cc1cc([C@@](C)(O)CNC(=O)C(=O)Nc2cnc3ccccc3c2)c(C)o1
",2.4070400000000003,0.614538434666,3.081869648141996
"CCOc1ccc([C@H](C[NH3+])[C@@H](O)c2cscc2C)cc1
",2.51432,0.858087849773,3.763979290937344
"CC(C)C[C@@H](C(=O)O[C@@H]1CCOC1)N1CCCCC1=O
",1.7457,0.726720184061,3.3319669282999804
"CSc1nc([O-])c(C(=O)N2CC[C@@H](C)[C@H]3CCCC[C@@H]32)cc1C#N
",2.78958,0.7660799019910001,4.07642838325698
"CC(C)(C)c1ncc(NC(=O)c2ccc(NC=O)cc2)cn1
",2.5947,0.847483081944,2.2775087291918013
"COCC[C@H](NC(=O)c1ccc(Br)nc1)C(=O)[O-]
",-0.2711,0.7546445295730001,3.1863006005219483
"O=C(N[C@H]1c2ccccc2C[C@H]1C(=O)[O-])OCC1c2ccccc2-c2ccccc21
",3.1886,0.721435003526,3.3391496161961856
"C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1nc2cc(Cl)ccc2n1C
",3.5944,0.748669317409,3.225088845313646
"O=C(/C=C\c1ccco1)Nc1ccc(I)cc1
",3.5361,0.670538213569,2.0887202710085315
"Cc1ccc(F)c2c1N(C(=O)[C@H]1CS[C@]3(C)CCC(=O)N13)CCC2
",2.86732,0.7775774165189999,3.5981306606971515
"Cc1c(NC(=O)/C=C/c2ccccc2)cccc1C(=O)N1CCc2sccc2C1
",4.90692,0.603640488137,2.2319308555871604
"Cc1noc(C)c1[C@@H](C)NC(=O)c1ccccc1OC(C)C
",3.56964,0.894418940537,2.6756287357984228
"CON(C)C(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
",1.9475,0.7413430774449999,2.2417685438689503
"Nc1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1cccc2cccnc12
",3.6914,0.463528122289,2.3980697515748908
"C[C@H]1Oc2c(cccc2C(=O)N(CCC(F)(F)F)C2CCCC2)NC1=O
",3.7432,0.852984139551,3.1722594834599427
"CC(C)N(C)c1ccc(NC(=O)NCc2nncn2C2CC2)cc1F
",2.9184,0.8359668182800001,2.596494714437512
"O=S(=O)(NCC1CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",1.5495,0.8439033489419999,1.959010686435372
"CC(C)[C@H](C)N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",1.1724,0.750489664674,5.417043656177226
"C[C@@H]1CN(c2ccc(C(=O)N3CCc4ccccc43)cn2)C[C@@H](C)S1
",3.6147,0.805200531339,3.1700479734807896
"O=C1CC(=O)Nc2cc([C@H](O)C(F)(F)C(F)F)ccc2N1
",1.9011,0.592955932909,3.4691961419009782
"Cc1c(C[NH2+]C2CCCCCC2)c(C(=O)[O-])c(C)n1Cc1cccc(F)c1
",2.44204,0.791730228749,3.4528759618380214
"CCCn1cc(NC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cn1
",3.0225,0.885958076901,3.0506827815402437
"C[C@@H](NC(=O)[C@@H]1COc2ccccc2O1)c1nnc2n1CCC2
",1.2415,0.932986329014,3.1647813725053062
"CC(C)Oc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
",3.6343,0.657326783977,1.7265271402889013
"CCOc1ccc(C2=CCN(C(=O)C(=O)Nc3scnc3CC)CC2)cc1
",3.3586,0.786295332431,2.7450196681317287
"CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)C2)C1
",0.3389,0.783310248596,3.64745121530089
"COc1ccc(F)cc1NC(=O)C(=O)N1C[C@H]2CC=CC[C@H]2C1
",2.1974,0.673609910065,3.1973831670827164
"CN1CCN(Cc2cc(NN)cc[nH+]2)C(C)(C)C1=O
",-0.1611,0.6061800178660001,4.113427050033392
"COC[C@@H](NC(=O)c1ccc(SC)o1)c1ccc(F)c(F)c1
",3.3972,0.8099979682549999,2.9681419388249046
"Cc1ccc(C)c(S(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)c1
",2.38134,0.901913200391,2.5026018717756155
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2cc(OC)ccc2OC)C1
",1.0906,0.828323991029,3.726185789124136
"O=C(Nc1ncn[n-]1)c1cc(N2CCCC2=O)ccc1Cl
",1.4663,0.936311258529,3.2455705435090927
"COc1ccc2[nH]cc(CC(=O)O[C@@H](C)c3ccc([N+](=O)[O-])cc3)c2c1
",3.9316,0.397197474229,2.6570767121216914
"C[C@H](NC(=O)N1CC[C@H](C)[C@@H](O)C1)c1ccc(-c2cccnc2)cc1
",3.2219,0.888286197121,3.1075520692396283
"C[NH+]1CCCC[C@@H]1C[NH2+][C@H]1CCCC1(C)C
",0.1957,0.7030198882709999,5.946726924879357
"Cc1ccc([C@H](NC(=O)c2cc(C)n(C)n2)c2ccccc2)cc1
",3.55634,0.779951967067,2.421157141877704
"CCn1ncc(C(=O)N[C@@H](C)c2c(C)noc2C)c1C(F)(F)F
",3.01764,0.925059759704,3.1920526799587647
"Cc1nnc(SCc2ccccc2OC(C)C)n1N
",2.37982,0.672045587442,2.2502004674722667
"Cc1cc2c(N3CCN([C@H](C)C(=O)NC4CCCC4)CC3)ncnc2s1
",2.56902,0.890498335024,2.8299153296137898
"CCn1cc(C[NH2+]Cc2ccccc2OC)c(C)n1
",1.4836200000000002,0.863157764056,3.1234233024988765
"O=C(N[C@H]1CC2(CCCC2)Oc2ccccc21)[C@H]1CCOC1
",2.9757,0.904308495714,3.6555538458836363
"CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C)cc1
",3.18562,0.870377078822,2.088090390153789
"COc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3)nn2)cc1F
",2.7463,0.679309404695,2.0974409239750944
"CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)cc2Br)C1=O
",2.41652,0.801666784907,2.635093963960092
"CC[NH+]1CCN(c2ncnc(Nc3cc(Cl)ccc3Cl)c2[N+](=O)[O-])CC1
",2.16,0.594976692324,3.4535095737629216
"CC(=O)Nc1cccc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1
",3.845,0.862934755279,1.8048432935005088
"Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1
",2.57612,0.739419097347,3.092218269530329
"CCC[C@@]1(C)CCCN(C(=O)NCCc2ccn(C(C)C)n2)C1
",3.6183,0.847821674104,3.2507079881239638
"COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)ccc1OC(C)C
",4.64492,0.5718701210399999,2.1755823027943606
"O=c1cc([O-])c2sc(SCC[NH+]3CCCC3)nc2[nH]1
",-0.171,0.793373275071,4.792011461007036
"CC(C)NC(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl
",3.1335,0.828436531165,2.067249251216825
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)[C@@H]3Sc4ccccc4NC3=O)C2)cc1
",3.28512,0.749902785862,3.01211955965948
"NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1c(Cl)cccc1Cl)N2
",4.4673,0.705548042682,3.5075461692241507
"CC[C@H](C)CN(C)c1cc(Br)ccc1C[NH2+]C(C)C
",3.4032,0.7968567063950001,3.829021697701794
"O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1Cl
",2.4642,0.6205424987229999,2.4046755002995592
"CC(=O)NC[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(F)cc2C)C1
",1.4473200000000002,0.829074881206,2.6170708399443416
"CCNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
",1.3679,0.874332385423,2.4791987211497815
"O=C(CC1CCC1)Nc1ccc(-n2cncn2)c(F)c1
",2.5351,0.930034966499,2.1537336091566197
"CCc1nc(C)sc1C[NH+]1CC[C@@](O)(C2CC2)[C@H](C)C1
",1.57972,0.892823504206,5.04235606310428
"CC(=O)Nc1cccc(-n2nnnc2S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1
",3.77392,0.352499804653,2.8181961081824363
"Cc1sc2nc([C@H](C)Sc3nnnn3C(C)(C)C)[nH]c(=O)c2c1C
",3.19624,0.707323387715,3.2758371766845262
"Cc1ccnc(NC(=O)CCc2c(C)nc3nc(NCc4ccc(Cl)cc4)nn3c2[O-])c1
",3.04654,0.438514367001,2.880992173503291
"O=C1N[C@@H](c2ccccc2)N2CCOC[C@@H]12
",0.5158,0.7615845334479999,3.2183592470223656
"COc1ccccc1CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
",3.0315,0.612840603151,2.413135749790868
"Cc1nc(NC(=O)c2ccc(OC(F)F)cc2)sc1C
",3.61364,0.913814596338,1.9883401310557731
"CCC(=O)N(C)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(OC)cc1
",3.3804,0.7362153517100001,2.7774671377397304
"C[C@@H](O)[C@@H]1CCCC[NH+]1Cc1ccc(O)cc1O
",0.416,0.6435901585530001,4.715793260138325
"CN[C@H](c1ccc(F)cc1F)c1c(F)cc(Br)cc1F
",4.3143,0.7815148251559999,2.82597784066977
"CCCC(=O)N1CCCC[C@H]1C(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",3.1879,0.869839127843,3.8769983945294304
"O=C(Nc1ccnn1Cc1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1
",5.4035,0.409746538762,2.489310747360083
"Cc1nc(C)c(C(=O)N2CCCC(C)(C)CC2)o1
",2.94374,0.76245366759,2.5498050649244104
"CCC(=O)N1CCN(C(=O)CCCc2cc(C)sc2C)CC1
",2.76844,0.8314295047589999,2.2598310494944496
"COC(=O)[C@@](C)(Br)CBr
",1.7079,0.562022310743,3.66269681241065
"CCn1c(SCc2csc3ccccc23)nnc1-c1ccncc1
",4.867,0.459947709735,2.3110585894721414
"Cc1ccc2[nH]c3c(=O)n(CCCO)cnc3c2c1
",1.56862,0.754601039189,2.3129771486527217
"COc1ccc(C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)cc1[N+](=O)[O-]
",4.7871,0.467497610561,1.8740614881874933
"c1ccc2[nH]c(OC[C@H]3CCC[NH2+]3)nc2c1
",0.6675,0.8093854765790001,4.138862123190767
"CN(C)C(=O)COc1cccc(CNC(=O)c2ccc(Cl)nc2)c1
",2.132,0.8155269409720001,2.0105177638063214
"Cc1cnc(NC(=O)[C@@H]2OCC(=O)N(C)[C@H]2c2ccccc2)s1
",1.98852,0.938405804001,3.3101164215205863
"Nc1ccc(Cl)c(SC[C@@H]2CCCO2)c1
",3.1933,0.644585519891,2.754758551082846
"CCc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CCCO2)cc1
",3.6188,0.852427640755,2.283429307096002
"O=C(Cn1c(=O)oc2ccccc21)Nc1cnc2ccccc2n1
",2.1764,0.626617686486,2.150833683110898
"CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)O1
",2.3323,0.328312831547,3.8228587082254553
"Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1Cl
",3.68262,0.508934597056,2.2300089599827637
"Cc1noc(C)c1CSCCOc1ccc(C#N)cc1
",3.4753199999999995,0.7449711765070001,2.271153852071599
"CCC1(NC)C(=O)c2ccccc2C1=O
",1.4338,0.74710791867,2.6868667022935977
"CSc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)CSc3ccc(F)cc3)sc2c1
",5.4616,0.4356869415470001,2.953993267165858
"O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",0.9161,0.6015870275649999,4.476225756574778
"CCCCN(C)C(=O)C1CC[NH+](Cc2cn3ccccc3c2C#N)CC1
",1.86438,0.867426072555,3.6725382212723923
"COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1
",3.55934,0.700252298336,4.172204602182071
"CC[C@@](C)(NCc1nnc(-c2ccco2)o1)c1nc(C)cs1
",3.50952,0.732157688318,3.384978076457764
"CC(=O)Nc1nc(COC(=O)Cn2cnc3sccc3c2=O)cs1
",1.6163,0.696132623131,2.4915843877004256
"CCc1ccc(NC(=O)N(C)CC(C)C)cc1[N+](=O)[O-]
",3.2769,0.6523551305799999,2.201186912953121
"O=C(NC[C@@]1(O)CCC[NH2+]CC1)C1(c2ccc(Cl)cc2)CCCCC1
",2.1365,0.7676770544220001,3.777538922480616
"COc1ncccc1C(=O)Nc1nc(-c2c(F)cccc2F)cs1
",3.7442,0.7581599679559999,2.2150176456189783
"CC(C)n1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O
",3.1647,0.5506811218450001,2.20894977231581
"CCC[NH2+][C@@H]1CCC[C@H](COC(C)C)C1
",1.9436,0.722349194454,4.556077933031141
"O=C(Cc1ccccc1F)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
",3.537,0.8464722433509999,1.988133249287415
"C[C@H]1CCc2onc(C(=O)N3CCC([C@H]4Nc5ccccc5S(=O)(=O)N4)CC3)c2C1
",2.3817,0.758505574174,3.7700451439242695
"Cc1ccc([C@H]2COCCN2C[C@@H]2C[C@@H]2c2ccccc2)o1
",3.76502,0.833611704528,3.4661974280195564
"Cc1ccc(-c2cc(C(=O)N3CCO[C@H](C)C3)n[nH]2)s1
",2.30752,0.924854302742,3.0129581375658576
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(C3CC3)on2)CC1
",1.68734,0.728786727036,3.3421716091520546
"CC(C)[C@H](CO)[NH2+][C@@H](C)C(=O)N1CCCC1
",-0.4224,0.697804104136,4.1412476724020335
"C[C@@H](c1ccco1)N(C)C(=O)C[C@H]1OC(=O)c2ccccc21
",3.1008,0.803672074666,3.200188518808522
"CCOc1cccc(C[NH+]2CCC[C@H](OC)C2)c1
",1.279,0.8603208268770001,4.149760831935117
"CCOc1ccc(NC(=O)c2cccc(-c3noc(C4CCC4)n3)c2)cc1
",4.6551,0.65880280151,1.9826425298853567
"CCC[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
",2.8669,0.7011635182979999,2.3576112301729246
"CN(CCc1noc(-c2ccc(F)cc2)n1)C(=O)NC[C@@H]1CCCO1
",2.2386,0.867965897147,2.8294523840190777
"Cc1ccc(CNC(=O)Nc2ccc(N3CCNC(=O)C3)[nH+]c2)cc1
",1.06702,0.7883082580580001,3.0614396977151044
"O=C(NNc1ccccc1Cl)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",4.0872,0.7016141856839999,3.0875926354745133
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)S[C@@H]1NN=C(c2cccnc2)O1
",-0.7094,0.7625026667579999,4.97578209284084
"COc1ccc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)[nH]c2c1
",1.0934,0.9000187391310001,2.7233529495001587
"COC[C@@H](N[C@@H]1CCSc2c(Cl)cccc21)c1ccccc1
",4.8542,0.8076144576350001,3.2184037483370584
"CCn1nnnc1-c1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1
",3.4629,0.442039007755,3.082051672487446
"Cc1nc(OC(C)C)cc(N2CCN(C(=O)Nc3ccccc3F)CC2)n1
",3.06542,0.881389082708,2.269140941595108
"Cc1nn(C)c(C)c1CN[C@@H]1CC[C@@H]([NH+](C)C)C1
",0.19214,0.821282710528,4.271694149167334
"C[C@@H]1OCC[C@H]1C(=O)NCCc1nc2ccccc2s1
",2.38,0.94086973053,3.1354194955603067
"CNC(=O)[C@H]1CCCC[C@H]1[NH2+]C1CCC(c2ccccc2)CC1
",2.5810000000000004,0.8790591726970001,3.8674695470173632
"CN(CC[NH+]1CCCC1)C(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1
",-0.4899,0.750200559711,5.296920427581792
"Nc1nc2nccc(/C=C\c3ccc(Cl)cc3)n2n1
",2.5303,0.776275423135,2.62292586660144
"Cc1cccc(C[C@@H]([NH3+])c2nc3ccccc3s2)c1
",3.13042,0.76907280365,3.0020876787795405
"Cc1cc(Cl)cc2s/c(=N/C(=O)CCS(=O)(=O)c3ccc(F)cc3)n(C)c12
",3.63202,0.582472140863,2.5650652549773145
"[NH3+]CC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3ccccn3)C2)C1
",0.0547,0.879123522488,3.902536823903461
"CC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)ccc1OCc1ccc(C)cc1
",4.20092,0.597950699568,3.1505993245231347
"CCc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2)cc1
",4.8862,0.540588207428,2.02511973009508
"C[C@H]1SCCC[C@@H]1Nc1cc2c(cc1Cl)OCCO2
",3.8072,0.871964133848,3.4601315199895053
"COCC[C@H](C)C(=O)Nc1cc(F)ccc1Oc1ccccc1
",4.2291,0.79781634349,2.3517190569109445
"NC(=O)NCCCCC(=O)Nc1ccc(F)c(Cl)c1
",2.2562,0.7027589984520001,1.852592434648777
"COc1ccc2nc(NC(=O)C3C[C@H](C)O[C@H](C)C3)sc2c1
",3.447,0.920922547935,3.2033218067177813
"CC(C)[C@H]1CN(C(=O)CNC(=O)c2c(F)cccc2Cl)CCS1
",2.8089,0.8941671133910001,3.0998670197173688
"CN(OCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
",4.2598,0.486709066098,2.351912406546578
"CCN(CC)C(=O)NCC(=O)Nc1ccc(Br)cc1
",2.439,0.871851670105,1.8760696535836896
"CCCC1=NN(c2ccccc2)C(=O)/C1=C(\C)NCCc1ccc(F)cc1
",4.4347,0.705964613099,2.3187793084913686
"COc1cc(/C=C2/CCc3c2nc2ccccc2c3C(=O)[O-])cc(Br)c1O
",3.5618,0.677436430917,2.7753599699351863
"CCOC(=O)[C@]1(C)CCN(c2cncc(-n3ccnc3C)n2)C1
",1.75022,0.806426412359,3.3141609504020684
"CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccnn3C(C)C)ccc21
",2.5639,0.903883120984,2.4740104335010566
"CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2ccon2)CC1
",0.5451,0.881749995152,2.3721348401891142
"C[C@H](c1ccccn1)N(C)C(=O)N[C@H]1CCCc2ccccc21
",3.8616,0.905537607199,2.981948922865394
"CC(=O)NCCCSc1ncnc2c1cnn2-c1ccccc1
",2.4338,0.427485587551,2.2596350657407687
"O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc2c(s1)CCC2
",4.7363,0.713769498023,2.1504894233234855
"COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(N)=O
",-0.6268,0.7237451737199999,2.456481588204287
"COc1ccc(C2(CNC(=O)c3csc(C)n3)CCCC2)cc1
",3.70192,0.883919577092,2.282050961785023
"CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)[C@H]1CCS(=O)(=O)C1
",1.5930000000000002,0.64253567514,3.0828285001974063
"CCCc1cc([O-])[nH]/c(=N\[N+](=O)[O-])n1
",-0.4718,0.541694810235,3.987171273951248
"C[C@H]1Nc2ccccc2C[C@@H]1C(=O)N[C@@H]1CCCC1(C)C
",3.3542,0.858687614352,3.660826033457328
"CCNC(=S)NN=C1CCC(C(C)(C)C)CC1
",3.0627,0.581054511077,2.7261946754860418
"CC1=C2C(CSc3c(Cl)cccc3Cl)=CC(=O)N=C2S[C@H]1C(=O)[O-]
",3.1324,0.7183538841730001,4.238071539245041
"COc1ccccc1C1(CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)CCCC1
",3.93042,0.615396020456,2.4948457660645755
"COCc1c(C(=O)O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)sc2cccc(F)c12
",5.29606,0.521612244518,2.8514039329258427
"C[NH+](CCc1ccccc1)CC1(CS)CC1
",1.4538,0.6962598905949999,4.031642315498459
"C[C@@H](C[NH+]1CCCCC1)NCc1nc2c(s1)CCC2
",1.1787,0.858543257258,4.406421245213107
"CC(C)CCO[C@H]1CCN(C(=O)c2ccco2)C1
",2.5568,0.8057212534479999,2.660286822703128
"Cc1cnc2c(c1)nc(CCl)n2C[C@H]1Cc2ccccc21
",3.81842,0.666942129269,3.014963337000961
"CCn1cc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)c(C)n1
",5.0209199999999985,0.463629539154,2.387827826614453
"COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(C)nn32)cc1
",1.11712,0.896335540581,3.06106687475624
"CC(C)CNC(=O)C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1
",0.3497,0.73736170683,3.330098614858814
"C[NH+](CC1CCOCC1)C[C@@H]1C[C@@H]1c1ccccc1
",1.7314,0.857623763046,4.18725838206653
"Cc1cncc(C(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)c1
",4.05022,0.8430871700779999,1.948165489463662
"C[NH+](Cc1csc(CS(C)(=O)=O)n1)C1CCCCCCC1
",1.8153,0.901418401257,4.029214227205504
"C[NH+]1CCCC[C@@H]1CCC(=O)N1CCCN(c2ccc(F)cc2)CC1
",1.7118,0.904275176739,3.75795374271156
"COc1ccccc1/C=C/C(=O)OC[C@H]1CC1(Cl)Cl
",3.4454,0.464585931615,2.826149055863993
"COc1ccc([C@H]2CCCCCN2S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
",4.0505,0.515613106135,2.5934440138293446
"CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1Br
",2.5595,0.655574139423,2.116235976989829
"Cc1nn(CCNC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)c(C)c1Br
",4.02816,0.536025050332,2.8096350222837163
"COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccc4c(c3)OCO4)nc2c1
",1.7954,0.683866173259,2.3559210062011235
"CC[C@H](C(=O)c1ccccc1)n1nnc2ccccc21
",3.2653,0.668910593721,2.4967419432338733
"Nc1nc(N2CC[C@H](CO)C2)ccc1[N+](=O)[O-]
",0.3906,0.595266307385,2.8976858557059053
"CCc1c(N)nnn1Cc1noc(-c2ccc(Cl)cc2)n1
",2.1744,0.795861225661,2.612152851201399
"C[NH2+][C@@H](Cc1ccc(OC)cc1)Cc1cccc(O)c1
",1.7478,0.847625943845,3.121674736756141
"C[C@H](C(=O)N1CCCCC1)N1CCN(c2cncc(C(N)=O)n2)CC1
",0.0985,0.8528989835140001,2.807694502112252
"CN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)c2c[nH]c3ccccc23)cc1
",4.9182,0.613108845834,2.7645301422092405
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1ccccc1OCc1ccccn1
",1.912,0.908625731975,4.21650976886775
"CC(C)[C@@H]1CN(CC2CCC2)c2ccccc2C[NH2+]1
",2.3947,0.8836892824789999,3.7744084247002854
"Cc1ccc(Nc2c3c(nc4ncnn24)CCCC3)c(C)c1
",3.36354,0.771926793564,2.4991488379559867
"COC(=O)c1c(NC(=O)c2ccno2)sc2c1CC[NH+](C(C)C)C2
",1.1244,0.817878073897,4.0510566556212035
"Cc1nn(CC(C)C)c(C)c1CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",2.06794,0.8452998934810001,3.3298397409933083
"Cc1cccc(C(=O)NCC(=O)N/N=C/c2c(Cl)cccc2Cl)c1
",3.18192,0.622845566017,2.0284908981346788
"CCCS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",0.0494,0.7539394547050001,2.7039700115411183
"Cc1cccnc1NC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1
",4.03412,0.726599398548,2.4776610429324504
"COC(=O)c1sc2nc(/C=C/c3ccc(Cl)cc3)[nH]c(=O)c2c1C
",3.90342,0.695061646,2.399047040499777
"O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21
",3.5132,0.858218018022,2.4755980822672363
"CC(=O)Nc1c(C)cc(NC(=O)N[C@H](C)[C@H]2CCCO2)cc1C
",2.9508400000000004,0.790614979664,3.010316455332928
"CC1(C)O[C@](C)(C(C)(C)O)CC[C@H]1C(=O)[O-]
",0.4711,0.762402301204,4.61660521265248
"C[C@@H]([NH2+]CCOc1ccc(C#N)cc1)c1ccc(N2CCC(O)CC2)cc1
",2.22278,0.739159933219,3.3508402753609317
"C[C@H]1CCN(C(=O)Cc2cc(-c3ccccc3)on2)[C@@H](C)C1
",3.5311,0.8502420262,2.9456868527326634
"Cn1ccc(NS(=O)(=O)CC[C@H]2CCCO2)n1
",0.7309,0.860220106924,3.0714792681445298
"Cc1nn([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(=O)c2c(C)n(-c3ccccc3)nc12
",1.7663400000000002,0.403897689621,2.9928158648744283
"O=C(C1CCN(c2ccccc2F)CC1)N1CCc2ccccc2C1
",3.627,0.813224502961,1.964363775691924
"O=C(Nc1ccc(NC(=O)c2ccco2)cc1)Nc1cccnc1-n1cccn1
",3.7566,0.467555158032,2.2265094464081034
"CC[C@H](NC(=O)c1csc(S(N)(=O)=O)c1C)C(C)C
",1.86832,0.8754789050730001,3.169636158870877
"COC(=O)[C@H]1N=CC(c2ccccc2)=C1N=C=S
",2.1265,0.475644131198,3.754314877001772
"COc1ccc(OC)c([C@@H](O)CNC(=O)c2ccc(C)s2)c1
",2.5371200000000003,0.856321203721,2.5362440825827868
"CCc1c2c(=O)n(-c3ccc(F)cc3)[nH]c2cc(=O)n1CCOC
",1.8284,0.780635214571,2.635907201234565
"O=C1C[C@H](c2cn[nH]c2C(=O)[O-])c2c(-c3cccs3)n[nH]c2N1
",0.6989,0.663450293899,4.019040046690395
"O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)cc1
",4.6162,0.633988134617,1.8944638226201285
"CCc1ccc(OCC(=O)Nc2nnc(CC)s2)cc1
",2.6804,0.8847823847380001,1.9187765241363763
"OCCOCCN1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
",-0.5920000000000001,0.503799685687,5.543560493308749
"CCN(CC)C(=O)N1CCC(C(=O)Nc2cc(C(C)C)c(O)cc2C)CC1
",3.93632,0.739997334497,2.349724908097242
"Cc1c(NC(=O)/C=C/C2CC2)cccc1C(=O)N1CCSCC1
",3.08872,0.852592025772,2.435146400192769
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCCc1ccc(F)cc1
",4.254,0.311562706252,2.1531790159382176
"Cc1cccc(C)c1NC(=O)COc1c(Cl)c(C)nc(C)c1Cl
",4.6395800000000005,0.8326588121840001,2.286685430542072
"N/C(=N\O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
",3.6669,0.38116651765,1.9112677184683609
"CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nn12
",4.9088,0.416366252997,2.603695880971145
"N#Cc1ccc(-c2ccc(Cl)cc2)nc1[S-]
",3.17948,0.713938967131,2.704446936886793
"COc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1
",2.6489,0.614700021938,2.2014761549198703
"Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1
",4.3854,0.701263869028,2.551880680722375
"O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1CCOC1
",-0.0558,0.87724407391,2.6358102474675444
"Cc1ccc2c(CC(=O)N(C)C[C@H](O)CN3CCOCC3)coc2c1
",1.4352200000000002,0.865981754515,2.904213895395026
"C[C@H]1CN(CC2=Cc3ccccc3OC2)CCN1CC(F)(F)F
",3.0308,0.839732724241,3.1438042640115373
"COC(=O)CCC(=O)NC(C)(C)c1cccc(F)c1
",2.1302,0.8345139161920001,2.116493287415921
"Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)s1
",2.65192,0.908963370466,3.3657843447182483
"CCCc1nn(C)c2c1[nH]c(=S)n2[C@H]1CCC(=O)N(C)C1
",2.1781900000000003,0.887067214657,3.64874563034357
"C[C@@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)C)C(=O)[O-]
",-1.2082,0.6823676562980001,3.403675132331518
"COc1ccc([C@H](CNC(=O)Cc2ccc(F)cc2F)[NH+](C)C)cc1
",1.5179,0.8035257585969999,3.283769022815065
"Cn1cccc1CC(=O)N/N=C/c1cc(Br)ccc1O
",2.186,0.665948620844,2.4396320041826467
"C[C@@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccco1
",1.3555,0.7244333944939999,2.4489940197057583
"C[C@@H]1CC[C@@H](Nc2ccc(S(N)(=O)=O)c(N)c2)[C@H](C)C1
",2.1528,0.747020091043,3.3670937321019494
"O=C(N/N=C/c1ccccc1O)c1ccccc1Br
",2.9186,0.669034395766,1.946923302498876
"N#CCN1CCN(C/C=C/c2ccco2)CC1
",1.43398,0.742811936624,2.5365287356867103
"CCNC(=O)NC(=O)[C@H](C)N(C)CC[NH+]1CCCC1
",-1.1689,0.601030290325,4.330323316219024
"COc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",4.6634699999999984,0.34935599965400005,3.031477491768351
"C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)[O-]
",-0.5248,0.550783934331,4.199024979471199
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCCOC[C@@H]1CCCO1
",2.41032,0.787097733697,3.1421650759485513
"NC(=O)c1ccc(C(=O)NN(Cc2ccccc2)Cc2ccccc2)cc1
",3.1327,0.6280445236300001,1.9294413464534053
"CSCC[C@H](C)N(C)C(=O)CNC(=O)c1ccoc1
",1.6094,0.8332392450839999,3.0699931387042305
"C[C@H]([NH2+]Cc1cnn(-c2ccc(F)cc2)c1)c1cccc(OC(F)F)c1
",3.4374,0.685169080246,3.4526074044578636
"Cc1ccc(CCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
",3.85742,0.658799743638,1.9932703405362453
"Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
",3.39742,0.686978414021,2.5929976627702533
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Oc1cccc([N+](=O)[O-])c1C
",3.34462,0.350662358655,2.837208109680457
"CCn1nc(C)cc1C(=O)Nc1nnc(-c2cc(C)oc2C)o1
",2.72356,0.790540261637,2.6373056383584483
"CO[C@H]1CC[NH+](C2CCN(c3cc(C)nc(-c4ccccc4O)n3)CC2)C1
",1.43002,0.8625031839149999,4.242440598550454
"COc1cc(C[NH+](C)CC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)ccc1O
",1.3564,0.743433874003,4.2262905722315
"Cc1cc(F)ccc1NC(=O)c1cc(F)ccc1F
",3.66462,0.8579351827399999,1.6693732038795464
"CC[NH2+][C@H](C)Cc1nc([C@@H]2CSCCO2)no1
",0.3884,0.845458793609,4.842452997323668
"COc1cccc(CNc2ncnc3sccc23)c1
",3.312,0.7765326006300001,2.0508646028651767
"C=CCNC(=S)NNC(=O)c1csc(-c2cccs2)n1
",2.1665,0.458379253792,2.577326321707225
"Cc1ccc(CC(=O)N[C@H](c2cccc(Cl)c2)c2ccccn2)cc1O
",4.19732,0.682978381214,2.597401583252042
"CC(C)CC[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C(N)=O)cc2F)C1
",2.5379,0.7861548221060001,2.76555466222484
"CC(C)N(C)C(=O)N[C@@H](C)c1c(Cl)ccc(F)c1Cl
",4.2433,0.798652694947,2.8956801149148337
"COC(=O)C1=NN[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12
",-0.1951,0.57695528529,3.4381199502780038
"CCN(CC(C)(C)O)C(=O)Cc1ccc(F)cc1F
",2.1267,0.8942420806360001,2.3677357127552856
"COc1cccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c1OC(C)C
",2.2898,0.796629763368,3.4366620257740847
"COc1ccc([C@@H](C#N)c2cnccn2)cc1OC
",2.14928,0.83981233598,2.81918534777721
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NCc2cscn2)C1
",2.227,0.837268298845,2.903999530283724
"C[NH2+]C[C@@H](C)C(=O)N(C)[C@@H](C)c1ccccc1OC
",1.0439,0.8467114155609999,3.7214521287924662
"CC(=O)N[C@@H](C(=O)Nc1ccc(Br)nc1C)C1CCCC1
",2.78592,0.8122426645309999,2.9084084950650566
"C[C@H](CCS)CCN1CCOCC1(C)C
",2.4433,0.7295072977979999,3.5243067338133325
"CCc1ccc([C@H]2C[NH+]=C(N)N2C2CCCC2)s1
",1.0051,0.867419895523,4.0047424614083145
"C[C@@H](SCc1ccc(C(=O)N(C)C)cc1)C(=O)Nc1cc(F)ccc1F
",3.927,0.8008963967399999,2.4912604043700193
"Cc1nn(CCCl)c(C)c1C(=O)NNC(=O)Cc1ccccc1F
",1.88154,0.640967808516,2.3540048319620457
"O=C(CSCC(F)(F)F)N[C@H]1CCN(C(=O)C2CCCC2)C1
",2.1892,0.838479140867,2.8977785088122943
"CCCCCN1C[C@@H](C(=O)NC2CCCCC2)CC1=O
",2.474,0.7593038143240001,2.496537894650878
"CCCCc1nc(C)c(C[NH2+]C(C)(C)C)c(C)n1
",2.29794,0.872510868842,3.3350683106073
"CC[C@](C)([C@H]([NH3+])CCc1ccc2c(c1)CCO2)N(C)C
",1.8949,0.867758403398,3.915290959269012
"Cc1cccc(N(CCC(N)=O)C(=O)Cc2ccc[nH]2)c1
",1.77422,0.854238663786,2.4831651328180886
"O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2
",2.4596,0.581054917396,3.4624012289045822
"Cc1ccccc1C[NH+]1CCCN(S(=O)(=O)N2CCC(C)CC2)CC1
",1.0623200000000002,0.877863390313,3.792366658125253
"C[NH+]1CCC(NC(=O)[C@@H]2CCCC[NH+]2Cc2ccc(F)cc2)CC1
",-0.4436,0.711777246226,5.030502367381122
"COc1ccccc1OCCOc1coc(CO)cc1=O
",1.5985,0.7878277352899999,2.170243620432169
"Cc1ccccc1C(=O)N1CSC[C@H]1C(=O)[O-]
",0.26002,0.7732417470890001,3.0925572141347115
"C[C@@H](C(=O)NCCC1=CCCCC1)n1cncn1
",1.8458,0.814226852008,2.9763433489822795
"COc1ccc(N2C(=O)C[C@H](SCCO)C2=O)cc1
",1.0526,0.8283656253020001,2.649147079755922
"C[C@H](Oc1ccccc1)C(=O)NCC(C)(C)[C@@H](O)c1ccccc1
",3.3299,0.805069799641,2.8170484563343496
"O=C(Nc1ccc(SC(F)F)cc1)c1ccoc1
",3.8466,0.8301491240960001,2.1828027563086567
"Cc1cc(C)n(-c2ccc(CNC(=O)C#Cc3ccccc3)cn2)n1
",2.5520400000000003,0.749469104607,2.4374820054074124
"N#CC1(NC(=O)C[NH+](CCc2ccccc2)[C@H]2CCOC2)CCCCCC1
",1.63568,0.723356803786,4.123197260972745
"COc1ccccc1C(=O)N(C)[C@H]1CCC[C@H](C)C1
",3.3459,0.819338654077,2.6708447011479692
"COC(=O)Cn1c(S[C@H](C(=O)N(C)C)C(C)C)nc2ccccc2c1=O
",1.7744,0.436721154717,2.8458297032401614
"O=C(Nc1ccccc1F)[C@@H]1CC(O)=Nc2c(-c3ccccc3)cnn21
",3.8607,0.728631957353,3.029419944998404
"Cc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1F
",3.09302,0.8382245563699999,2.2847784784596734
"CCOC(=O)CN1c2ccccc2NC(=O)C[C@H]1C
",1.7868,0.8496946357969999,2.596717181352439
"COc1ccccc1[C@H](C#N)NC(=O)CSCC(F)(F)F
",2.67158,0.8723216748970001,2.9903175415539565
"O=C(Cn1ccc2ccccc21)NNC(=O)N[C@@H]1CC=CCC1
",2.0804,0.601971919081,2.9357470918840067
"CCNc1ncc(S(=O)(=O)N[C@H]2CCCC2(C)C)cn1
",1.7654,0.8715370780589999,3.1748560691079977
"C[C@@H](NC(=O)c1ccoc1)C(=O)O[C@H](C)c1ccccn1
",2.0973,0.855442921565,3.1409338062369687
"Cc1cccc(OCCNC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1
",3.82162,0.7243692245479999,1.907467373722492
"C[NH+]1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
",-0.5415,0.797746960026,3.2905199927540534
"CO[C@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1cccc(Cl)c1
",0.6939,0.8251070563510001,2.8234048631239617
"O=C(N1CCC[C@@H](n2cc[nH+]c2)C1)C1(c2ccccc2)CCOCC1
",2.2141,0.862429061198,3.7720516043932975
"COc1ccc(Cl)c(NC(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c1
",4.5617,0.770317294439,2.4449682526907104
"O=C(NCC[NH+]1CCCCCC1)c1c[nH]c2cccc(F)c12
",1.4957,0.795144556452,3.5418659052636805
"C[C@@H](c1ccccc1F)[NH+](C)CC(=O)N1CC(=O)Nc2ccccc21
",1.3867,0.891571229774,3.7818164899643074
"Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1
",2.25422,0.921360941009,1.6450186913607787
"Cc1c(NCc2ccnn2C)cc(C#N)cc1[N+](=O)[O-]
",2.1205,0.680783464961,2.619135655531297
"COc1cc(C)c(CN(C)CCc2nccs2)cc1OC
",3.14322,0.776218428143,2.3118999437698484
"Cc1noc(COc2ccc(Nc3cncc(C(N)=O)n3)cc2)n1
",1.58952,0.704501159677,2.419174610010085
"C[NH2+]C[C@@H](Cc1cnn(C)c1)c1cccc(Br)c1
",1.7021,0.903328764995,3.656403564784577
"C[C@@H](Nc1ccn(C)n1)c1cccc(Cl)c1
",3.2466,0.8710704432269999,2.54448231549846
"COc1cccc(C(=O)NC[C@@H](C)C[C@@H](C)O)n1
",1.227,0.80798964197,3.0298976028565026
"CC[C@@H](C)c1ccccc1NC(=O)c1cccc(Cl)c1
",5.1058,0.798943981235,2.1016790311459608
"CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@H](O)c3ccoc3)cc21
",2.0031,0.669458073658,3.0757731206457124
"OC1([C@H]2Cc3ccccc32)[C@H]2CCCC[C@H]21
",2.8774,0.7558751246719999,3.7132411491098254
"Cc1nc(CC(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCCC2)cs1
",5.61782,0.335107747562,2.6250607569365805
"CN(Cc1ccccc1Br)C(=O)NCc1ncn(C)n1
",1.9192,0.931957013779,2.5734501360507793
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NCCCC(C)C
",2.4108,0.791291066345,3.130467421468868
"O=C(N[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cc2c(s1)SCC2
",3.9262,0.7911917929600001,3.004529321516624
"CCOc1ccc(C(=O)N(C)CC2=NC(=O)[C@@H]3SC=CC3=N2)cc1
",2.1661,0.8240427575329999,3.587542888484037
"CC(C)(C)c1ncc(/C=C/C(=O)Nc2ccsc2)s1
",4.154,0.8299620042020001,2.832885808546287
"COc1ccc(CNC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cc1OC
",3.5505400000000003,0.591920757746,2.1051939531689694
"CNc1ccc(C)cc1C(=O)NC[C@H]1CN(C)CCO1
",1.09712,0.8764858246089999,2.696363921255852
"C[C@@H](C(=O)NCc1ccccc1OC1CCC1)[NH+](C)C
",0.7671,0.819749681073,3.3761489362408668
"CCN(C[C@@H]1CC=C(Cl)S1)C(=O)CSc1n[nH]c(N)n1
",1.9132,0.777762057578,3.8888218882888186
"O=C(CCCSc1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
",4.1579,0.4402714948780001,2.3950008491230363
"Cc1cc(C)cc(Nc2nc(C)cc(C(=O)[O-])n2)c1
",1.50896,0.9087789389899998,2.6313720204475946
"COc1cccc2cc([C@H](C)NC(=O)N[C@@H](C)C3CC3)oc12
",3.6001,0.8644103892649999,3.0216032281605156
"CCOc1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
",5.1005,0.535800461411,1.8868423847540927
"CC(C)[C@H](NCCc1cnn(C)c1)c1ccc(C(F)(F)F)cc1
",3.9683,0.840743418758,2.7514076790580284
"COCCOC(=O)/C(C#N)=C\c1cc(F)ccc1F
",2.06138,0.356015108846,2.342288292636944
"COC(=O)[C@]1(C)CCN(C(=O)Nc2cnc(-c3ccccc3)s2)C1
",3.227,0.853633226321,3.0293148341853953
"COC(=O)[C@H]1CCN(C(=O)[C@@H](Oc2cccc(Cl)c2)C(C)C)C1
",2.7649,0.769624831189,2.9551362355527058
"CO/N=C(/C(=O)N[C@H]1CCC[C@H]1SC)c1ccco1
",2.0304,0.665935540361,3.665234783392768
"CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccccc1C[NH+]1CCCCC1
",2.3642,0.798094060424,3.1809908159549725
"COc1cc(/C=C/C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1
",3.3893,0.812788800492,2.8463237720633963
"CCn1c2ccccc2c2cc(NC(=O)C[NH2+]C[C@@H]3CCCO3)ccc21
",2.4953,0.715246770988,3.341375272933626
"C[C@@H](C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccsc1
",2.7126,0.854994049219,2.7349692852489724
"CCC[NH2+][C@@H]([C@@H]1CCCOC1)[C@H]1CCO[C@]2(CCOC2)C1
",1.3407,0.842072068296,5.416758756908597
"Cc1ccc([C@@](C)(O)CNC(=O)c2ncccc2OC(C)C)o1
",2.40772,0.85433136531,3.16289559114594
"O=C(NC[C@@H]1COCCO1)[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1
",2.6449,0.831300121971,3.5581950720339037
"CC(C)[C@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1cccs1
",3.2058,0.5008543163570001,3.245463281354556
"O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)N[C@H]1CCS(=O)(=O)C1
",2.0577,0.747979759252,2.5415997121501714
"CCCNC(=[NH2+])NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",1.4397,0.538950145338,5.753262250161852
"O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(O)c(O)c2o1
",2.9776,0.408490347934,2.4219076908678474
"CCNC(=O)c1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1
",3.2979,0.797089917581,1.8596006361578519
"N#CCSc1ccccc1NC(=O)COc1ccc(Cl)cc1Cl
",4.6265800000000015,0.723219191928,2.074311370606969
"Cc1cnc(Cn2c(=S)[nH]c3cnccc32)cn1
",2.24061,0.716937987232,2.7052367277670624
"CCOC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1
",1.9095,0.789555939638,2.6130415738343515
"CC(=O)N1CCC[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1
",1.9995,0.834270490029,2.448390772887276
"CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1
",4.6444,0.853250791512,1.5046951909958342
"CCOCCCNc1ccc([N+](=O)[O-])cc1F
",2.5724,0.452100481204,2.045354634213716
"CN(C)c1ccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1
",3.6842,0.702341842281,2.3324708529392044
"Cc1ccc(C)c(OCC(=O)NNC(=O)Cc2cccc(F)c2F)c1
",2.35054,0.816175674983,2.0789555840027294
"Cc1cc([C@@H]([NH3+])c2cccc(F)c2)c(F)cc1F
",2.74362,0.846373601649,3.183539846989767
"CN(C[C@@H]1CCCO1)C(=O)c1ccn(-c2cccc(Cl)c2)n1
",2.7767,0.86522335631,2.7268176368973247
"O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)c1scnc1C1CC1
",2.834,0.902327639549,3.2599927686344627
"COC(=O)c1ccc(CNC(=O)c2cn(C[C@@H]3CCCO3)nn2)cc1
",1.1737,0.800503551313,2.6209446917113866
"Cn1c(CC(=O)NNC(=O)Cn2ccc(C(F)(F)F)n2)nc2ccccc21
",1.1787,0.673205990608,2.513814577222636
"O=C(C[NH+]1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2)N1CCNCC1
",-0.4353,0.788245584165,5.136239417903964
"[NH3+][C@@H](CCN1CCOCC1)c1cccs1
",0.7534,0.838350038645,3.3836826932197788
"CCn1cc[nH+]c1CC(=O)CCCCl
",1.4527,0.668816281113,4.086582360840067
"CC[C@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2OCCOC)C1
",2.7858,0.707310647884,2.582744460893
"CC1=NN(c2ccc(NC[C@@]3(c4ccc(F)cc4)CCOC3)cc2)C(=O)C1
",3.7085,0.8520098440549999,3.142333174769215
"C[NH+](C)C[C@@]1(O)CCC[NH+](CC(=O)N2CCc3ccccc32)CC1
",-1.4799,0.6665723988560001,4.967866079755703
"C[C@H](Cc1ccsc1)N(C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",3.7591,0.44660382392,2.890729622739346
"CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1
",3.5833,0.647197847275,2.890475582546065
"COC(=O)Cc1ccc(OCC#CCl)cc1
",1.9806,0.597634415338,2.340293090732948
"CC(C)(C)SCCNC(=O)[C@@H]1C[C@H]1C(=O)[O-]
",0.0203,0.7118809687440001,3.8550009818832485
"CC[C@H](C)NC(=O)Nc1ccc(Cn2cccn2)cc1
",2.8514,0.8725326630920001,2.367921700318893
"CCOC(=O)[C@H]1C[NH+](C)CCC1=O
",-1.3468,0.452824593517,4.782190058741545
"Cc1nn(C[C@H](C)c2nc3c4c(C)c(C)sc4ncn3n2)c(C)c1[N+](=O)[O-]
",3.4810800000000004,0.384717975232,3.4483435857719336
"C[C@@H]1Oc2ccccc2N([C@H](C)C(=O)Nc2ccccc2OCCn2cccn2)C1=O
",3.1032,0.626826039741,3.1339979560318696
"COCCCO[C@@H]1CC[C@@]([NH3+])(C(N)=O)C1
",-0.942,0.590272083483,4.172490503387614
"O=C(Cn1nnnc1CN1CCOCC1)N1CCCC[C@@H]1CCn1cccn1
",0.1732,0.684433683601,3.0968750270741445
"C/[NH+]=C(/NCCC(=O)N(C)C)N(C)Cc1ccc(Cl)cc1
",-0.0939,0.6080733848250001,2.939657385614355
"CC(C)n1ncc2c(C(=O)Oc3cccnc3Br)cc(C3CC3)nc21
",4.2663,0.462950054986,2.6352958515612586
"Cc1nnc(-c2ccc(C(=O)N3CC[C@H](C)[C@@H](O)C3)cc2)o1
",1.88792,0.921674623891,2.9555761118606334
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1cnccn1
",2.2106,0.67293250718,2.641385747037173
"Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1
",3.17154,0.692443448848,2.1952649215212268
"CC1=C(C#N)[C@@](Nc2cc(C)ccn2)(C(F)(F)F)C([O-])=N1
",1.673,0.906528827368,3.879625812230648
"C=CCN1CC(=O)Nc2cc(I)ccc21
",2.2357,0.6722789113950001,2.769077074847873
"C[C@H]1CCN(C(=O)NCCCN2CCCC2=O)C[C@H]1O
",0.4112,0.749879972488,3.1189933019263547
"COC(=O)[C@H]1SC2=NC(/C(Cl)=C/c3ccsc3)=NC(=O)C2=C1C
",3.2699,0.7569637530940001,4.240701497739346
"CCOC(=O)c1c(C)nn2c([O-])cc(CSc3nccn3C)nc12
",1.31382,0.5130570228410001,3.068793768398743
"O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2Cl)C(=O)N1C1CCCC1
",4.8182,0.551110377696,3.36805416410707
"CC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1
",3.2659,0.48655050455,1.9129003223343852
"Cc1ccnc(Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)nn2)c1
",2.47902,0.760136931083,2.3726143746909902
"CCN(CC(C)C)c1cc(C)c(F)cc1[C@H](C)[NH2+]C
",2.87062,0.833454843761,3.8162178605977233
"O=C(Nc1ccc([C@H]2C=c3cc(Cl)ccc3=[NH+]2)cc1)c1ccccc1
",1.8279,0.7506349755349999,3.2751277528283502
"CC(C)[C@H]1CN2CCC[C@@H]2C[NH+]1C(C)(C)CC(C)(C)C
",2.5887,0.833230467364,4.7430972637903865
"Cc1ccc(C)c(NC(=O)Cc2cccc3ccccc23)c1
",4.63784,0.714438972429,1.624993686857087
"CCS(=O)(=O)C[C@@H](C)NC(=O)N1CCOC(C)(C)C1
",0.63,0.839530733325,3.2106923221361834
"C[C@@H]1S[C@H](c2ccc(Br)cc2)N(c2ccccc2)C1=O
",4.6162,0.754640579851,2.859316884922306
"CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCc2ccccc21
",2.7537,0.680003540527,3.360542598109765
"CC(C)c1cc(C(=O)N[C@@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)[nH]n1
",4.0641,0.822889818222,3.5102619094697087
"O=C(CC1CCN(C(=O)[C@@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1)NC1CCCCCC1
",0.6706,0.721175309765,3.655073486946078
"O=C1CN(Cc2cc(C[NH+]3CCCCC3)cs2)CCN1c1ccccc1
",2.1657,0.8765294559190001,3.422838680272851
"CC[C@@H](CCO)C[NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1
",3.0264,0.787073881071,4.033028843044884
"O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-]
",1.3017,0.34030283989,3.734311530487521
"CC[C@H](C)NC(=O)CN1CCN(C(=O)N[C@H](C)C[NH+]2CCCCC2)CC1
",-0.3144,0.59761296471,4.052002017073393
"Cc1ccccc1NC(=O)C(=O)N(C)Cc1cccc(C(F)(F)F)c1
",3.61092,0.8381330492110001,2.0546048560861454
"Cc1nn(C)c(C)c1C(=O)C(=O)Oc1ccc2c(C)cc(=O)oc2c1
",2.24006,0.239262979723,2.489736530294289
"CCN1CCC(=NNC(=O)c2cc(-c3ccccc3O)nc3ccccc23)CC1
",3.8089,0.646093116776,2.3981440424003466
"C[C@H](NCCS(=O)(=O)C(C)(C)C)c1ccc(F)cc1Cl
",3.343,0.887688444188,2.8317922390918597
"NC(=O)[C@@H]1CCCN(C(=O)CCS(=O)(=O)C2CCCC2)C1
",0.4578,0.8128888153899999,2.8482994764974165
"O=C1Nc2cc(S(=O)(=O)NC3CC3)ccc2S[C@@H]1C(=O)N1CCCCCC1
",1.9427,0.745500643459,2.9837934052270167
"COc1cccc(/C=C/C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1
",2.7142,0.868555317601,2.771048998320269
"CC(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.3306,0.851965855482,2.9157715694495803
"O=C1/C(=C\C=C\c2ccccc2)Oc2c1ccc1c2CN(Cc2cccnc2)CO1
",4.6061,0.57654216891,2.7765509558151127
"CC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCO1
",3.3434,0.66981548393,2.8197390822140638
"CCc1nc2sc3c(c2cc1C)NC(=O)[C@@H]1CCCN1C3=O
",2.72382,0.8756184448379999,3.3745058325726163
"O=C(NCCNC(=O)c1cnc2ccoc2c1)c1cccc(Cl)c1
",2.641,0.695037064773,2.1868642421171085
"CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccccc2)C1=O
",1.4472,0.6752995721770001,2.7517895225639446
"Cc1ccc(C(=O)N(CC2CC2)C(C)C)c(NN)c1
",2.54122,0.6311928403320001,2.300242608682888
"CC(C)N(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)NC(C)(C)C
",3.5221,0.7595472510500001,2.475872301265401
"CC(C)(C)OC(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)OCCO3)C1
",2.4446,0.8933766834260001,2.649154056694925
"Cn1nc(C(F)(F)F)c(Cl)c1-c1nn2c(C3CC3)nnc2s1
",3.1359,0.7039652241840001,3.1007264341098337
"Cc1nnc(C[NH+](C)CC(=O)N[C@H](C)C[NH+]2CCC[C@H](C)C2)n1C
",-2.04228,0.569763386703,5.68612833446926
"CCCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(C)=O)cc1
",2.422,0.764004910279,2.4935694413429434
"N#Cc1ccc(F)c(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)c1
",1.88108,0.920815835027,4.179353795991792
"COc1ccc(C)cc1Nc1nc(OCC(=O)[O-])cc(C(C)(C)C)n1
",1.96342,0.8600816852169999,2.754529969208317
"COc1cccc(N[C@@H]2CC(C)(C)OC2(C)C)c1
",3.4532,0.870703186971,3.087701856408919
"O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1cccnc1N1CCCCC1
",2.5607,0.756638745536,2.2776867769130544
"COc1ccc([C@@H](CNC(=O)CC2CCCC2)N2CCOCC2)cc1
",2.765,0.8201182789650001,2.526904359783039
"CN(CC(=O)Nc1cccc(F)c1)C(=O)Cc1ccc2c(c1)OCCO2
",2.2365,0.892305376705,2.073247576781748
"Clc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1
",4.0852,0.539492867897,2.080207420032657
"COc1ccc([C@@H]2C(C#N)=C(SCC(C)C)NC3=C2C(=O)CC(C)(C)C3)cc1OC
",5.1581800000000015,0.651402489637,3.2332014939014524
"CCOc1ccc(C2=CCN(C(=O)c3cnc4cc(C)ccn4c3=O)CC2)cc1
",3.33112,0.67416880693,2.4700215480272494
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1
",1.1848,0.8558089959280001,3.2344423736983816
"CCNC(=O)c1cccc(/N=C/c2cc(OC)ccc2O)c1
",2.9011,0.826859904159,2.1606010246805525
"CCOC(=O)/C(C#N)=C1/S[C@@H](Cc2ccc(F)cc2)C(=O)N1c1ccccc1
",3.815080000000001,0.423172344724,2.8426555036053913
"CC(C)(C)OC(=O)c1cccc(C(=O)N[C@H](C#N)c2ccccc2F)c1
",3.77568,0.82250091873,2.6277503285303645
"COc1ccccc1CN(C[C@@H]1CCCO1)C(=O)N[C@H](C)[C@H]1CCCO1
",2.9533,0.802540155964,3.296913785148532
"CC(C)n1cc(C#N)c(NC(=O)c2cnc([C@H]3CCCO3)s2)n1
",2.89598,0.921967340062,3.6125604770292874
"CCC(CC)NC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C
",2.42352,0.830527201045,2.688638090281525
"CC(C)(C)C(=O)N[C@@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl
",2.6086,0.641320643632,3.772913205933437
"COc1ccc(NC(=O)CSCC(=O)N(C)[C@H]2CCC[C@@H](C)C2)cc1
",3.404,0.7893768287019999,2.855057808645625
"Cc1ncccc1O[C@@H](C)[C@@H](C)O
",1.5381200000000002,0.77585280415,3.042962805994292
"CC(C)CCn1c(C[NH+]2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
",0.3701,0.585994541185,3.385276430875125
"CCOc1cc(NC(=O)c2ccc(F)c(COC)c2)ccc1OC
",3.6317,0.818665559143,1.8470277523252643
"Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(OC[C@@H]4CCCO4)CC3)C2=O)cc1
",0.86982,0.790487416805,4.173770776065246
"CCOC(=O)CN1C[C@@H]1C(=O)OCC
",-0.2032,0.470060406503,2.6878314298908488
"Cc1cc2n(CC(=O)Nc3cccc(Cl)c3C)c(=O)c3ccccc3n2n1
",3.5581400000000003,0.576349023583,2.3167626015141347
"Cc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc2n1
",3.94012,0.627560304022,2.0000124132118358
"CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
",2.6521,0.861725056907,2.098979657136871
"Cc1ccccc1NC(=O)c1cn(C)nn1
",1.37582,0.833283478648,1.9423392445791023
"CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)NC2(c3nccs3)CCCC2)C1
",2.5674,0.8494249312309999,3.7059622336018574
"C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)N1CCCCCC1
",-0.4325,0.732476508451,3.6875913908878366
"Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(N)=S
",3.36712,0.478267296581,2.548534895648295
"O=C(C1CC1)N(CCN1CCOCC1)C1CCN(c2ccc3c(c2)OCO3)CC1
",1.9549,0.730482915397,2.476593790299507
"CCOC(=O)CNC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
",0.6728,0.798490075812,2.0986193869634318
"COc1cccc(CN(C[C@H]2CCCO2)C(=O)c2c[nH]c(C)cc2=O)c1
",2.51332,0.8620748300319999,2.9241034543539133
"O=C(Nn1cnc2sc3c(c2c1=O)CCCC3)C1[C@H]2CCCC[C@@H]12
",2.8431,0.905333049195,3.6673059787957687
"Cn1cc(C(=O)N2CCC(c3csc(N)n3)CC2)cn1
",1.4786,0.91780306804,2.5392979816262566
"COC(=O)c1cccc(C(=O)Nc2ccccc2C(C)C)c1
",3.8489,0.844509586241,1.6638562701754065
"O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",1.3897,0.583187618659,2.8122955333215263
"C[C@@H](Oc1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1)C(N)=O
",3.0860000000000003,0.885912490264,2.7938867984852087
"CCn1cc[nH+]c1CNc1cnn(-c2cccc(C(F)(F)F)c2)c1
",3.1387,0.767600886915,3.4002280528587967
"CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(O)c(OCC)c2)s1
",5.1045,0.37878117597,3.125953874880837
"COC(=O)c1cc(F)ccc1CSc1nc2ccccc2n1C
",3.7913,0.522897923884,2.085247701967916
"C[C@H]1C[C@H]1C(=O)Nc1ccc(F)cc1C(=O)N[C@H]1CCC[C@H]1C
",3.3386,0.877932491392,3.1465443943621665
"Cc1cc(C(=O)N(C)Cc2n[nH]c3c2CCCCC3)cc(S(N)(=O)=O)c1C
",2.21504,0.7822286956000001,2.655712656224715
"CN[C@]1(C#N)CCC[C@H]1CCOc1ccc(CO)cc1
",2.22968,0.836727989032,3.4802464395781767
"Cc1ccccc1C(c1ccccc1C)C(CC(=O)[O-])CC(=O)[O-]
",1.33154,0.777912071654,3.0942537830109966
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC1CCCCC1
",2.7857,0.922961439849,2.635182004732353
"CCC(=O)N1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C
",2.8096,0.816350936509,2.795219932526832
"CC[NH2+][C@@]1(CO)CC[C@H](N2CC[NH+](C(C)(C)C)CC2)C1
",-1.1477,0.643542606347,5.653982707520761
"C[NH+](C)CCN(C(=O)Nc1ccnn1Cc1ccccn1)C1CCCC1
",1.2474,0.792892780303,3.263614720232892
"CC(C)(C)C[C@H](CO)NC(=O)c1cncc(F)c1
",1.7476,0.8665602213629999,2.892958881526658
"C[C@@H]1[C@@H](OC(=O)c2ccc(CNC(N)=O)cc2)C[C@H]2C[C@@H]1C2(C)C
",3.0824,0.822309264421,4.098257764081101
"CCc1ccc(-c2nc(C[S@@](=O)C[C@@H](C)CC)cs2)cc1
",4.6673,0.708808047492,3.2676448883751696
"Cc1cccc(-c2cc(OCC(=O)[O-])ncn2)c1
",0.58072,0.7997197753499999,2.5995285481638604
"COc1ccc(C[NH2+]CCN2CCC(OC)CC2)cc1O
",0.575,0.7362138344210001,3.145755928124477
"COc1cc(Cl)c([N-]S(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c(OC)c1
",3.94264,0.63629936229,3.2124501011142588
"CCOc1cccc2s/c(=N\C(=O)c3ccc(S(C)(=O)=O)cc3)n(CC)c12
",3.266,0.643068775191,2.3273438079918685
"CC[C@H](C)c1ccccc1NC(=S)Nc1ccc(C)c(Cl)c1
",5.97082,0.667192851442,2.368031472242308
"CCc1nn(CC)c(/C=C2\CCc3cc(N)ccc32)c1Br
",4.2969,0.807837612995,3.0082042462470326
"CO[C@H](C)C(=O)c1ccc(Cl)c(Cl)c1
",3.2110000000000003,0.7375991607410001,2.3678123468401857
"Cc1nc(C[NH+]2CCC[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)n[nH]1
",1.67022,0.630526519072,4.242356559901663
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)N2C[C@H](C)CC[C@H]2C)cc1
",3.3694,0.850740468117,2.890935869408393
"O=C(NCCCOCC(F)(F)F)N1CCC[C@@H]1c1ccc(F)cc1
",3.6412,0.6133954554,2.675381339892155
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCC(C)(C)O
",3.63802,0.854263514559,2.3183556405284804
"CN(C(=O)c1cc(C#N)cn1C)[C@@H]1CCc2ccccc2C1
",2.52628,0.852672060535,3.0155040955999124
"C[C@H]1CCC[C@H]([NH2+]CC2CCC(C(=O)[O-])CC2)[C@@H]1C
",0.9308,0.8358493122139999,4.808046957641898
"CCOC(=O)[C@H](C)Nc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1F
",0.5729,0.804313443555,3.08259977207878
"Cn1c(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cc2ccccc21
",3.4046,0.749588444434,3.1332281498447316
"CCN(CC)c1ncc(C[NH+]2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)s1
",1.8934,0.78680971927,4.533136050052632
"C[C@H]1C[C@H]([NH2+]CCOCCS(C)(=O)=O)c2ccsc2S1
",1.2981,0.771276597999,4.790078192036244
"C[C@@H]1CN(CC(=O)Nc2c(F)cc(F)cc2Br)C[C@@H](C)O1
",2.775,0.8929818281919999,3.0090609042950227
"CC1(C)CCCN1C(=O)c1ccc(CNC(=O)C2CCCC2)cc1
",3.5076,0.8984722215950001,2.134207012134814
"CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21
",3.2168,0.7014139677860001,2.9018725444111237
"Cc1nc(-c2ccc(S(=O)(=O)N(C)Cc3ncnn3C)cc2)co1
",1.59922,0.7018237970300001,2.6050054790761252
"COc1cccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2C)c1
",3.44042,0.548592374398,2.291147643309815
"CC(C)NC(=O)C1(Cc2cc([C@@H]3CCOC3)no2)CC[NH2+]CC1
",0.5892,0.846967762434,4.387519766970115
"CCO[C@H](C)c1nc(C[NH+](C)Cc2cnc(C)s2)cs1
",2.2204200000000003,0.854226254614,4.57571747775053
"C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(SCc2cccnc2)cc1
",5.4333,0.522153603281,2.4483728197396277
"Cc1cc(Br)oc1C(=O)O[C@H](C)[C@@H]1CCOC1
",2.9323200000000003,0.79841500311,3.658852803596423
"COc1ccc(N(C(=O)C2CCCC2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1
",2.5377,0.8003001543170001,3.1087136477553408
"Cn1cc(C(=O)Nc2cccc(N3CCCCCC3)c2)c(C(C)(C)C)n1
",4.3503,0.853920418696,2.2440480353013843
"CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(F)c(N3CCS(=O)(=O)CC3)c1)C2=O
",1.4997,0.6563251158810001,3.143789273125149
"COc1ccc(NC(=O)c2c(N3CCCC3=O)c3cc(F)ccc3n2C)cc1
",3.7051,0.728553965333,2.2629719068827203
"Oc1c(Cl)cc(Cl)cc1CN1CCO[C@@H](c2cccs2)C1
",4.334,0.86185466264,3.005323614428452
"O=C(NC1CCOCC1)[C@@]12C[NH2+]C[C@@H]1CN(C1CCCC1)C2
",-0.2806,0.77993517848,4.3231184672719705
"COc1ccc(NC(=O)c2cnc3ccc(C)cn23)c(OC)c1
",2.91222,0.7975413708419999,2.1228943291868525
"CC(C)n1ncc2c(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc(C3CC3)nc21
",4.3195,0.451514824156,2.8163921092279063
"CCC[C@@H](COC)n1c(N)nc2c(OC)ncnc21
",1.4047,0.857942843097,3.332522696591917
"C[C@@H](OC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)[C@@H]1CCOC1
",2.8262,0.749377771133,3.236324560047912
"COc1ccc2c(c1)[C@H]([NH+](C)[C@@H]1CCNC1)CC2
",0.5591,0.8317550940520001,4.456152632919388
"COC(=O)CCCN1CC[NH+]([C@@H]2C[C@H](C)CC(C)(C)C2)CC1
",1.3549,0.786978508672,4.4573608574165045
"C[C@@H]1Cc2cc(-c3cc(CNC(=O)c4cccc(F)c4)no3)ccc2O1
",3.7341,0.7546851001479999,2.707382406536865
"CCC(CC)(NS(=O)(=O)C1CCCCC1)C(=O)[O-]
",0.5472,0.782115453255,3.1826221567611457
"CC(C)(C)c1ccc(C(=O)NNC(=O)c2cncc(C#Cc3ccccc3)c2)cc1
",3.8537,0.493461534607,2.2681609105662464
"CCCOC[C@@H]([NH3+])c1ccc(C(C)(C)C)cc1
",2.6937,0.7806990389309999,3.223063298244865
"C=CC[NH+]1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1
",1.56682,0.875754793809,3.832942563872587
"CC[C@H](C)[C@H](C)N(C(=O)CSc1nc(C)cc(C)n1)C1CC1
",3.61114,0.553901784956,3.301757741166264
"O=C(NCCc1cn2ccccc2n1)N1CCN(c2ncccn2)CC1
",1.1986,0.773431064076,2.4044702487044205
"COC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
",1.0057,0.857164714713,2.6003519286153285
"Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)C2CCCCC2)c1
",2.85754,0.871046077132,2.640255936302836
"O=C(CSCc1c(F)cccc1Cl)Nc1ccc(F)cc1F
",4.6292,0.817814231764,1.99662474432421
"Cc1cccc(C)c1OCCC(=O)N1CC[C@H](C(N)=O)c2ccccc21
",3.0781400000000003,0.8877975647159999,2.7796132769267494
"CC[NH2+][C@H](c1cc(OC)c(OC)cc1Br)[C@@]1(C)CCCO1
",2.6598,0.84628963777,4.186823713173983
"C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2ccccc2o1
",3.7094,0.7882980181620001,2.988142280813241
"COc1ccc(CNc2cc(C)nc3nc(-c4cccnc4)nn23)cc1
",3.11542,0.590461685465,2.2799130927025266
"Nc1[nH]ncc1CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
",1.1083,0.582604832973,2.740413660918
"CC/[NH+]=C(/NC[C@](C)(O)c1cc(C)oc1C)N[C@H]1C[C@@H]1C
",0.14804,0.47267755284,4.818125036996161
"C[C@@H](CCc1ccc(O)cc1)NC(=O)C1C[C@@H](C)O[C@H](C)C1
",3.0331,0.8691072591410001,3.195995829416395
"C#CCNCC(=O)N(C)C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.1038,0.578082035591,4.439659845598807
"O=C(Nc1ncccc1Br)c1ccccc1Br
",3.8589,0.859922326417,1.8889040818405576
"COc1ccc(/C=C/C(=O)NC(C)(C)CC(C)(C)C)c(OC)c1
",4.048,0.7754988327689999,2.286617957084804
"CCCN1CCN(C(=O)c2cc(C)nc(N)n2)[C@@H](Cc2ccccc2-c2ccccc2)C1=O
",3.33992,0.619225516468,3.0071378970048768
"O=C(Nc1nnc(-c2cccc(Br)c2)s1)Nc1ccccc1F
",4.7507,0.645183180017,2.0313978149318768
"C[C@@H]1C[C@H](NCCOc2ccc(C#N)cc2)CC[NH+]1Cc1ccccc1
",2.16268,0.75514161462,4.0058099228003545
"Cc1ccc(C(=O)NCc2ccncc2)c(NN)c1
",1.60562,0.578227170268,1.9695361230116983
"COc1ccc(NC(C)=O)cc1NC(=O)C[NH+]1C[C@@H](C)C[C@H](C)C1
",1.1529,0.766003916977,3.915674821014446
"CC[C@@H](NC(=O)N(C)C[C@@H](C)O)c1ccccc1OC(F)F
",2.7613,0.808405471857,3.1357986798885573
"CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccco2)sc2c1CCCCC2
",2.8755,0.260198267121,2.5107365831242014
"O=C([O-])CCn1cc(Cl)c([N+](=O)[O-])n1
",-0.4153,0.5237676060249999,3.2714119786235316
"CCn1nc(C)c(C[NH+]2CCC[C@H]2C(=O)NC)c1C
",-0.18686,0.818752305025,4.602582515148192
"Cc1nnsc1C(=O)Nc1cc(C[NH+](C)C)n[nH]1
",-0.53358,0.7223977654479999,4.025036349068838
"FC(F)(F)Cn1cc[nH+]c1CN1CCC[C@@H]1c1ccccc1Cl
",3.855,0.799207681753,3.8149060391594647
"CCC(CC)[NH+](CC(C)C)CC1([NH3+])CCCC1
",1.2706,0.681716703717,5.167472662793361
"COc1cc(CN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)N=C2O)cc(OC)c1
",2.2416,0.7329218759299999,3.2669894863967617
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)cc1OC
",0.8785,0.726735177288,2.5442467102565764
"C[C@@H]1OCC[C@H]1C(=O)Cc1ccc(F)cc1F
",2.5014,0.810069465828,3.241426617017044
"CCN(CC)[C@@H]1CC[NH+](Cc2nnc(C3CC3)o2)C1
",0.446,0.827917883324,4.705378373136356
"COC(=O)[C@@H]1CCN(C(=O)c2ncoc2-c2ccco2)c2ccccc21
",3.2417,0.662063288012,3.1534833296137883
"COC(=O)c1ccoc1CN1CCN(C(=O)N(C)C)CC1
",0.8654,0.78603597817,2.3526157689732834
"Cc1nn(C(=O)c2ccccc2[N+](=O)[O-])c(C)c1CCC(C)C
",3.68524,0.605458511112,2.3870097481599384
"Cc1ccc([C@H]2CC[NH2+]C[C@@H]2Cc2ccccc2)cc1F
",3.04372,0.881868990302,3.664388056349181
"CCOCCNC(=O)N[C@@H](CO)c1ccc(Cl)c(F)c1
",1.8482,0.677765959294,2.6657304747024035
"C[C@@H]1CCCN(C(=O)NCc2c(F)cccc2OC(F)F)C1
",3.3686,0.90748965971,2.740717726971185
"C=CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1nnc([S-])s1
",2.5437,0.505600106322,4.0276519348022815
"COCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C
",1.0796,0.779963938847,2.1290545806582486
"CSc1ccc2nc(NC(=O)c3ccccc3C)sc2c1
",4.57892,0.687824601083,1.9632251588937064
"CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
",3.1561,0.863140393748,2.3302987027003965
"CC(=O)N1CCC(C(=O)O[C@@H](c2ccccc2)c2ccncc2)CC1
",2.9727,0.7964699571320001,2.569456230172925
"CCN(CCOC)c1ccc(C[NH3+])cc1
",0.9012,0.76740326493,2.728267184737982
"Cc1ccc2nc([C@@H]3CCCN3C(=O)Cc3c(C)[nH]c4c(F)cccc34)[nH]c2c1
",4.70634,0.508646453697,2.9645976495304818
"CCCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H](C)C[NH+]1CCCCC1
",1.93718,0.79929416598,3.863504686294268
"C[C@@H]1CN/C(=N\c2cc(F)ccc2F)S1
",2.6772,0.795549002731,3.7968757501628363
"COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCCC3)C2)cc1
",1.7541,0.801942084462,2.5177864753148214
"Cc1ccc(CC(=O)N2C[C@H](CO)OC[C@H]2C)cc1O
",0.8513200000000001,0.8739169831479999,3.207281728499781
"c1ccc(-c2nnc(Sc3nc(-c4cccs4)n[n-]3)s2)cc1
",3.832,0.543884710189,3.2850401404035403
"O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
",4.9944,0.612822250048,1.9260737796801664
"COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)c(OC)c1
",2.84478,0.854149751236,2.969832949705541
"Cc1cc(C)cc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)c1
",4.99586,0.472654318966,2.5121282547218358
"CCOc1ncccc1NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
",1.0904,0.88593435467,2.612261737059457
"Nc1ccnc(C2CCCCC2)n1
",2.1065,0.717182951455,2.3090798309804867
"COCc1cc(C(=O)NCCC[NH+]2CCCC[C@@H]2C)no1
",0.3982,0.730205965559,4.336859203890162
"CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N=C2[O-])cc1
",3.30504,0.436751312656,2.73203502533123
"O=C1C[C@H](C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)CN1CCc1ccccc1
",2.3624,0.53620593088,2.831151169393649
"O=C(CNC(=O)c1ccc2c(n1)NC(=O)CS2)Nc1ccc2c(c1)CCC2
",1.983,0.7548052942810001,2.528873299116128
"O=C(CCc1cccnc1)Nc1ccsc1C(=O)[O-]
",1.0779,0.896582519883,2.5160489435245186
"Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1
",2.6263,0.78863792833,2.1324720509771358
"Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1C#N
",2.5199,0.634464310694,2.690980415279318
"C[C@@H](NC(=O)N1CCC2(CCCC2)CC1)c1ccc(-c2cncnc2)cc1
",4.5704,0.829506942201,3.291524703481998
"COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1Cl
",4.8457,0.602690836138,2.115524442786004
"CC[C@@H](CS)Cn1cnc(C)c(Br)c1=O
",2.27022,0.865448940931,3.390797728184814
"COc1ccc(C(=O)N(C)[C@@H]2CCc3ccccc32)cc1OC(F)F
",4.0561,0.788874383788,2.641384197205891
"CCCCCO[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
",4.7715,0.677972322096,2.900536999403693
"Cc1cccc(-n2ccnc2C[NH+]2CCC[C@H](CNC(=O)c3cccc4ccccc34)C2)c1
",3.55882,0.471130984202,3.8308627034001272
"CC(=O)N1CCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C1
",2.6702,0.904685802216,2.1908545806582485
"Cc1nc(-c2cccc(C(=O)NCCn3cnnc3C(C)C)c2)no1
",2.18992,0.740560104519,2.498780380271983
"COc1cc([C@H](C2=C(C)N=N[C@@H]2O)c2c(C)n[nH]c2[O-])ccc1OC(=O)c1ccc(C)cc1
",3.51804,0.428791381977,3.9767328495919014
"C[C@H]1CCc2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c(C(N)=O)c2C1
",4.4551,0.573915244079,2.6068288683634333
"CN(CCOc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1C(N)=O
",2.3480000000000003,0.61987102327,2.1350992375564517
"Cc1ccnc2c1nc([C@@H](C)Cl)n2[C@@H](C)c1ccco1
",4.24182,0.65008274052,3.487281214014266
"CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3)[nH]n2)cc1
",3.76322,0.609030629082,3.0553049156461096
"CC[NH+]1CCN(C(=O)CC2CCN(C(=O)c3sc(Cc4ccccc4)nc3C)CC2)CC1
",2.03162,0.7287457828309999,3.267799200589917
"CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1
",3.6903,0.897315134348,2.308058965817562
"CCCCc1cnc2c(c1SCC(=O)N1CCN(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C
",2.4157,0.482453506694,2.547992630884556
"CN(Cc1nc2ccccc2s1)C1=NS(=O)(=O)c2ccccc21
",2.8772,0.712081378655,2.5318649477990083
"Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)nn1C
",4.8494199999999985,0.531454744851,2.1476462415583004
"COc1ccc(/N=C2/CC(=O)C(=O)c3ccccc32)cc1
",2.9715,0.786299522718,2.331207466586015
"COc1ccc(C2=C[C@@H](c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)N=N2)cc1
",5.77102,0.320389532294,3.7588749642940007
"C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
",2.637,0.580908374315,3.439045256372683
"CCOc1ccc(CNc2nc3ccc(C)cc3n3nnnc23)cc1OC
",3.00032,0.556813529236,2.379649038761098
"Cc1ccccc1C(=O)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1
",4.20392,0.670159659972,2.0944946008912737
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1
",1.5644,0.723819035183,2.3053775592347736
"Cc1ccc2ncc(/C([O-])=N/c3nc(-c4ccccn4)n[nH]3)n2c1
",1.26142,0.457111670017,3.2976295072867217
"CCCCOc1cccc(NC(=O)C(=O)NC2CCC(O)CC2)c1
",2.2237,0.551199837928,2.079577826614452
"C[C@H](/C([O-])=N/c1ncn[nH]1)S(=O)(=O)c1ccc(F)cc1
",0.1965,0.504257506669,3.5081732719052017
"COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
",3.52032,0.68992924275,2.0585997717822817
"O=C(c1cc(-c2ccccc2F)on1)N(C[C@H]1CCOC1)C1CC1
",3.1218,0.83403758977,2.9154984167153977
"O=C1Nc2ccccc2/C1=C/[C@H]1C=NN=C1c1ccccc1[N+](=O)[O-]
",3.0352,0.52532822337,3.4824389224806165
"CCOCCN(C)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
",2.9214,0.683185072462,2.5809747620319765
"C[C@@H](CN1CCOCC1)NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
",1.3933,0.7385535024429999,2.8947637587986925
"Cn1nc(C2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)n(C2CCCC2)c1=O
",2.845,0.70050662901,2.7565775497562446
"COc1ccc([C@H](O)CNC(=O)N[C@H]2CCCc3ccc(F)cc32)cc1
",3.2445,0.756100473441,2.862535842152424
"C[C@H]1C[C@H](N)C[NH+](Cc2nnc(C(C)(C)C)o2)C1
",0.1191,0.806046014692,5.1400966070770995
"CC(=O)N[C@H]1CNC(=O)C1(c1ccccc1)c1ccccc1
",1.6072,0.91119233762,2.982635219314908
"CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/N2CCCCC2)C1=O
",3.3599,0.577745020489,3.0012085492860683
"CC(C)Cc1ccc([C@H](CC(=O)[O-])C(F)(F)F)cc1
",2.6710000000000003,0.823872092242,3.1121326298284906
"CCOC(=O)c1c(NC(=O)c2cc(C#N)cs2)sc(C)c1C
",3.72712,0.8395463156990001,2.484214895648295
"Cn1c(C[NH+](C)C[C@@H]2CC=CCC2)nnc1SCc1ccccc1Cl
",3.1318,0.586451882025,4.05085374271156
"Cn1c(Sc2ccc3nnc(C(F)F)n3n2)nc2ccccc21
",3.0998,0.569564579806,2.726090821924883
"C[C@@H]1CCCC[NH+]1CCCNc1nc2cc(N)ccc2o1
",1.6693,0.583132183948,4.436862709564815
"N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4Br)o3)S2)CC1
",4.21068,0.597835660085,2.657817119323422
"CC(=O)O[C@H]1Oc2ccc(C)cc2-c2oc(=O)c(Sc3ccccc3)cc21
",4.72052,0.585581318307,3.2319207410490893
"CC[C@H](CO)[NH+]1CCN([C@H](C)c2ccccc2Cl)CC1
",1.3724,0.86840480751,4.369041378849431
"CC(C)=C[C@H]1[C@H](C(=O)N2CCC(c3ccnn3CCO)CC2)C1(C)C
",2.8198,0.829444365738,3.6002037427115603
"Cc1n[nH]c(SCC(=O)OCN2C(=O)c3ccccc3C2=O)n1
",1.00212,0.501488591956,2.678042021494542
"Cc1nc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C#N)c(C)c1C
",5.85614,0.613274860994,2.4870050831242025
"CCc1cc(=O)n2nc([C@H]3CCC[NH2+]C3)cc2[nH]1
",0.0258,0.807953599119,4.671879443656835
"Cc1cccc(C)c1NC(=O)c1scnc1C1CC1
",3.88964,0.890614766061,2.3791995966449817
"CCCc1cc(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)sc1C
",1.03632,0.8629203229700001,3.6718971879750435
"COc1nccc(-c2ccc(F)cc2)c1C#N
",2.76798,0.7889648560420001,2.044777158763633
"CC[C@@H](C)[NH+]1CCN([C@@H]2CC[C@@](CO)([NH2+]C)C2)CC1
",-1.5378,0.60139787645,5.925708496103437
"CC(C)(C)n1cc(NC(=O)c2ccc(-n3ccnc3)nc2)cn1
",2.4711,0.8053005973459999,2.5548964593643664
"O=C(NCC1(c2cccs2)CC1)c1ccccc1F
",3.3488,0.893667922543,2.1735438153193893
"CCCCCn1c([O-])c(C(=O)Nc2c([O-])[nH]c3ccccc3c2=O)c(=O)c2ccccc21
",2.4327,0.452887402397,3.058401742395936
"O=C(NC[C@@H]1CC(=O)N(C2CC2)C1)c1cccc2ccnn12
",1.075,0.930375604599,3.1703890654687523
"Cc1cccc([C@H](CCl)C[C@H]2CCCO2)c1
",3.88652,0.7000687291169999,3.0796314166658583
"COc1ccccc1CN(CCO)C(=O)N[C@H](C)C(C)C
",2.2436,0.8124332269750001,2.5585944646308807
"CCc1ccccc1NC(=O)CNC(=O)/C=C/c1ccc2ccccc2n1
",3.5653,0.6451654834430001,2.1217573227847684
"C[C@H]1CC[C@@H]([NH2+][C@@H](Cc2ccccc2)C(=O)N2CCCCC2)C1
",2.3622,0.890401074797,3.8595833430559514
"Cn1nc(CNC(=O)NCc2cccc3ccccc23)c2ccccc2c1=O
",3.0861,0.570894491764,2.118451989107108
"Cc1cccc(NCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1
",3.1964200000000003,0.891441372013,2.7704429594933977
"COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCc5ccc(F)cc5)C4)sc3n2)cc1
",4.1383,0.445748747269,2.8451292124713237
"O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1cccnc1
",4.8655,0.348215295746,2.168133062429739
"C[C@H](CNC(=O)/C=C/C1CC1)c1nc(-c2ccccc2)no1
",2.9225,0.825139997513,2.905701153380841
"CCNc1nc(SCCn2cccn2)nc2ccccc12
",3.0504,0.5534150563579999,2.3827872928887452
"COc1cc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)ccc1O
",1.7666,0.5956001637030001,2.455190821924882
"Cc1ccc(-c2csc(NC(=O)CCSc3nnc4ccc5ccccc5n34)c2C(N)=O)cc1
",5.13922,0.29750210365400004,2.5456394911671296
"COc1cc(F)cc(CNC(=O)c2ccc3c(c2)OCCO3)c1
",2.5355,0.93973673795,1.9577278848619457
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1cccc(N(C)C)c1
",3.5299400000000003,0.675709879374,2.1135951079614266
"C[C@@H](S[C@@H]1NN=C2CCCCCN21)C(=O)C1=c2ccccc2=[NH+]C1
",-0.6818,0.793663106389,4.906595859975485
"CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
",1.5433,0.43386430917,2.193383335617508
"COC(=O)C1(NC(=O)c2ccnc(OC(C)(C)C)c2)CC1
",1.6943,0.8613713752940001,2.547809279772828
"Cc1ccccc1/C=C1/Oc2cc(O)cc(C)c2C1=O
",3.62524,0.781024368422,2.3922212898969324
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
",3.5259400000000003,0.407432943007,2.3347317900375413
"Cc1n[nH]c(-c2ccc(Cl)cc2)c1CC(=O)NCCN1CCOCC1
",2.02942,0.828503504406,2.324822390022796
"C[C@@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)n1cccn1
",1.7729,0.8724228721989999,3.0260172042500217
"CC1(C)CCC(NC(=O)C[C@H](O)c2cccc(F)c2)CC1
",3.3342,0.877973055419,2.7458904579297787
"[O-]c1nnc(CSc2nc3cc(Cl)ccc3s2)[nH]1
",2.4337,0.751182522339,3.17647726031144
"Cc1cc2c(cc1C)O[C@H](C(=O)N1CC[C@@H]([N+]3=CCCC3)C1)C2
",2.08494,0.786585027284,4.0723545172709885
"C[NH2+]Cc1ccccc1OC(C)C
",1.167,0.748396349374,3.0316628269319024
"N[C@H]1C(=O)Nc2cc(Sc3cc(F)ccc3F)c(Cl)cc21
",3.7213,0.858957379651,3.224668972518637
"CNC(=O)CC1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1
",2.1054,0.8535040950149999,2.512558928484335
"Cc1cc(C)c(NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
",2.43706,0.591804776577,2.068708390562561
"COc1ccc2c(c1)C[C@H](C(=O)NCCCOC13CC4CC(CC(C4)C1)C3)CO2
",3.738,0.6895217176980001,4.1689456455031255
"C[C@H](CNC(=O)NCC#Cc1ccccc1)Nc1ccccc1
",2.8379,0.7388502225810001,2.6484455993466938
"CC[C@H]1CCc2nc(NC(=O)Cc3csc(NC(=O)c4ccoc4C)n3)sc2C1
",4.44942,0.5761496446450001,3.112356129604623
"COc1ccc(C2(CNC(=O)Cc3c(C)n[nH]c3-c3ccc(Cl)cc3)CCOCC2)cc1
",4.4542199999999985,0.529685148191,2.5935772942354016
"COc1ncccc1C(=O)N1CCN(c2ccccc2F)CC1
",2.1917,0.873524001506,1.916067745001806
"CC(C)Cn1ccnc(NC2CC[NH+](C[C@@H]3CCOC3)CC2)c1=O
",0.395,0.80698244692,4.2360803565147265
"CC(C)CNC(=O)C(=O)NC[C@H](c1cccs1)[NH+](C)C
",-0.1779,0.658925370313,3.7553393791313088
"O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccccc1
",2.4702,0.8298509142,3.1602631472461287
"COc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1OC
",3.3862,0.734826869752,2.072609416024964
"CCn1c(C[NH+]2CCc3cc(OC)c(OC)cc3C2)nc2cc(F)ccc21
",2.3537,0.750338832775,3.7029309308592784
"N#CCC[C@@H]1CCCCCCCCCCC1=O
",4.39008,0.681600979321,3.145502237023072
"C=CCO[C@H](C)C(=O)N[C@@H](c1cccs1)C1CCCC1
",3.6867,0.75735095882,3.264360609618662
"C[C@H]1CC[C@H]([C@H]([NH3+])[C@@H]2C[NH+](C)CCN2C)C[C@@H]1C
",-0.5021,0.7125125998459999,5.849535789088577
"Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1F
",3.58512,0.7957897964659999,3.1098330894933794
"Fc1ccc(NC(=S)N(Cc2ccccc2F)C2CC2)cc1
",4.3262,0.8098247954309999,1.9712973025961864
"CCc1ccc([C@@H](C)NC(=O)N2CCN(c3ncccc3F)CC2)cc1
",3.3759,0.896027392394,2.5352997121501684
"CC[C@H]1CCCN(C(=O)NCC(C2CC2)C2CC2)C1
",3.2542,0.79876172469,2.899657965096996
"CCS(=O)(=O)C[C@@H](C)NC(=O)NC[C@H](C)c1ccsc1
",1.974,0.811265895187,3.3672811224391754
"CSc1nc(-c2ccccc2)c(NC(=O)COc2ccccc2F)s1
",4.6886,0.608011945378,2.144628159253566
"O=C([O-])[C@@]1(Cc2ccccc2Cl)CCC[NH2+]1
",-0.2716,0.816727271681,4.303950007806152
"CCOC(=O)N1CCN(C(=O)c2cc3occc3n2Cc2ccccc2)CC1
",3.1969,0.685697226149,2.2523716472267665
"Cc1ccc(-n2ncc([C@H](C)NC(=O)c3cccc(NS(C)(=O)=O)c3)c2C)cc1
",3.35164,0.637160188977,2.6004056847482744
"C[C@@]12CCCC[C@]1(O)[N+]([O-])=C(C(=O)c1ccccc1)N2
",1.4026,0.490537766196,3.9554864337944866
"CCc1cccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1
",2.3367,0.658825621153,2.676933766485192
"C=CCNC(=O)N(C)Cc1ccc(Cl)nc1
",2.0624,0.648739313109,2.3588096641595206
"Cc1csc(-c2nc3ccccc3nc2C)n1
",3.37014,0.642784106706,2.2210781987950305
"O=C(CSc1ccncc1)O[C@H](C1CCCCC1)C(F)(F)F
",4.2281,0.573173326123,3.1210542196693902
"COC(=O)[C@@H]1CN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)C[C@H]1C
",-0.4975,0.71803973652,4.627874962468277
"O=C(Cn1nnc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",0.9347,0.620110801359,2.2903477156028327
"CC[C@@H](CO)NC(=O)NC[C@H](c1ccc(C)o1)N1CCOCC1
",1.03142,0.706576994639,3.191235474775024
"N#CCC[C@@H](C#N)C[NH+]1CCC(NC(=O)c2ccccc2F)CC1
",1.04636,0.829493410635,4.053573883959151
"CCc1ccsc1CNC(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",2.8414,0.74283296912,2.981329854842487
"COc1ncccc1COc1cc(C)sc1C(=O)[O-]
",1.40262,0.835078740845,2.8639586677625424
"C[C@H]1CCCN(C(=O)c2csc(C#CCO)c2)CC1
",2.3541,0.801308247958,3.0256853477772094
"C[NH2+]Cc1cccc(O[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",1.1144,0.8973312025910001,3.972593851376905
"CCc1cc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C)oc2c(COC(C)=O)c1OC(C)=O
",4.39884,0.385715237918,2.9454000776930656
"O=C1CN([C@@H]2CCS(=O)(=O)C2)c2ncccc2N1
",0.0272,0.798026449088,3.1270732480424943
"CCS(=O)(=O)c1ccccc1N1CCC(NC(=O)C2CC2)CC1
",1.9752,0.897500038644,2.14234674412768
"O=C(/C=C/c1cccnc1)N(Cc1ccccn1)c1ccc(F)cc1
",3.8623,0.64483884907,2.2318581908657897
"C[C@H](CN1CCOCC1)NC(=O)c1ccnc(OC2CCCCC2)c1
",2.2436,0.857016777397,2.760843664314125
"CCn1c(S)nnc1-c1cc2cc3ccccc3nc2s1
",4.0166,0.548326954672,2.604179055488915
"Cc1ccc(NC(=O)Cc2nc(Cc3ccc(Cl)cc3)n[nH]2)cc1F
",3.67762,0.710684348729,2.2331701960899686
"Cc1cc(C(=O)N2CCc3cc(Cl)c(Cl)cc3[C@@H]2C)no1
",4.04932,0.7655973900059999,2.8876870096539164
"Cc1nc([S-])sc1CC(=O)NCC1CCC1
",1.81612,0.8402412527330001,3.1489372865371434
"COCCN(Cc1ccccn1)C(=O)N[C@H]1CC=CCC1
",2.3483,0.818726384735,2.9411973849202533
"CC(C)CC[NH2+][C@@H]1CSCC(C)(C)C1
",2.1276,0.764307981816,4.883944385356434
"Cc1nnc(S[C@H](C)C(=O)N[C@H](C)c2cccc3ccccc23)s1
",4.35772,0.660514932618,2.8604285231946163
"Cc1cscc1C(=O)NC[C@H](O)C1CC1
",1.55722,0.824122875769,3.1083142385037625
"C[NH+]1CCN([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1
",0.3602,0.356195581773,3.486245501312207
"COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c1
",2.25512,0.434040983708,2.3882943791363007
"CNC(=O)c1cc(OC)ccc1NC(=O)CCOc1ccccc1Cl
",3.1158,0.782756964561,1.8859103570557652
"CCn1/c(=N/C(=O)CC2(O)CCCC2)[nH]c2cc(Br)ccc21
",2.8743,0.870306299789,3.2153295606607024
"Cc1cc(OCCCC[NH+]2CCN(C)CC2)ccc1[N+](=O)[O-]
",0.8925200000000001,0.468694711695,3.4631868807599577
"C[C@H]1CC[C@@H](C)[C@H](Nc2nccs2)C1
",3.3797,0.793451492588,3.4239394198385473
"c1csc(CCC[NH2+]Cc2cnc(C3CCC3)s2)n1
",2.5633,0.795839687349,3.7250154270410016
"COCc1ccc(C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1
",3.0409,0.773010423554,2.459707005407413
"C=CC[NH+]1CCC(NC(=O)C[C@H](C)c2cccc(OC)c2)CC1
",1.5383,0.756278702278,3.9032104178576894
"CCN(Cc1c(F)cccc1F)C(=O)CCNC(=O)[C@@H]1C[C@@H]1C
",2.4756,0.83688358889,2.9533111380695445
"CN(Cc1ccc(Br)o1)C(=O)NC[C@@H]1CCOC1
",2.22,0.92877721881,2.9808714380877444
"CC[NH+]1CCN(C(=O)c2oc3c(c2C)[C@H](O)CC(C)(C)C3)CC1
",0.95442,0.865209692037,4.442278008728357
"COC(=O)C1(N(C)C(=O)c2csc([C@H]3CCCO3)n2)CCCCC1
",2.9425,0.772328915196,3.3976388160858466
"C[C@@H](Cc1cccs1)[NH+](C)[C@@H]1CCCCC[C@@H]1O
",1.8874,0.805965329578,4.514331359597444
"C[C@H]1OCC[C@H]1C(=O)Nc1cccc(-n2cnnc2)c1
",1.6308,0.929567649511,3.3391179040483703
"Cc1cc(C)cc(C(=O)Nc2ncc(I)cc2C)c1
",3.86376,0.794265517257,2.179761073702032
"C[C@H](CC(=O)N(C)c1ccccc1)[NH2+]C1CCC(NS(C)(=O)=O)CC1
",0.8518,0.760221726285,3.6928907619455
"CCc1nsc(N(C)CC(=O)Nc2ccccc2)n1
",2.1754,0.911936826454,2.2178361230116965
"O=C(NCC1(O)CCSCC1)c1c(O)cc(Cl)cc1Cl
",2.6869,0.790446262617,2.865904326859969
"COc1ccc(CN2C(=O)/C(=C3/C(=O)Nc4ccc(C)cc43)SC2=S)cc1
",3.72732,0.614861970628,2.3546227229716252
"CCC[C@@H](C)[C@H](O)C1(C#N)CCC(C)(C)CC1
",3.89368,0.779332646672,3.981188319144705
"C[C@@H]1CN(CCc2ccccn2)C[C@@H](C)O1
",1.7333,0.781418533172,2.8177253965989664
"Cc1ccccc1COC1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
",3.94472,0.7133705533220001,2.3182717097658525
"c1coc(C[NH+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)c1
",4.3065,0.473935154653,4.258128191238546
"C[C@H]1CC(=O)N=C(SC(C(N)=O)C(N)=O)N1
",-1.6768,0.542081151191,4.014899897916044
"C[C@@H](N1CCN(Cc2cccc(OCc3ccccn3)c2)CC1)C(F)(F)F
",3.729,0.742981652323,2.7481613004896466
"CCN(Cc1cccc(C)n1)[C@@H](C[NH3+])C(C)(C)C
",1.86852,0.872314260205,3.6396588815266586
"CN(C)c1ccc(/C=N\NC(=O)[C@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1
",3.4478,0.490681930506,4.969416182463483
"O=C(NCCCn1ccc2ccccc21)c1cccnc1N1CCCC1
",3.4566,0.679415118271,2.13956994900412
"CCOC(=O)CC[C@@H](C)NC(=O)c1cc2cc(F)ccc2[nH]1
",2.7686,0.801566014556,2.6167333637933776
"CC(=O)c1ccc(NC(=O)[C@H](C)SCCC(C)C)cc1
",3.9955,0.745811900878,2.4103650201569504
"COCCN1C(=O)NC(=N)[C@]12CCc1ccc(OC)cc12
",1.48557,0.890088319139,3.9121102577076536
"Cc1ccc(CNC(=O)[C@@H]2CCCN(c3[nH+]ccc4sccc34)C2)cc1
",3.55662,0.749006108161,3.4407250705044774
"O=C(NCCCc1n[nH]c(=O)[nH]1)c1ccc(Cl)cc1
",1.114,0.726119880085,2.296689969165543
"C[C@]1(c2ccc(F)cc2F)NC(=O)N(CCOc2ccccc2)C1=O
",2.8108,0.841734777793,2.5528617796234734
"Cc1ccc([C@@H](C)[NH2+]Cc2cc(C#N)cs2)s1
",2.8143,0.8991221574420001,4.176030229682992
"Cc1ncccc1OC1(C(=O)NCc2cc(C(C)(C)C)[nH]n2)CC[NH2+]CC1
",1.20182,0.743726231951,3.832572115684176
"Cc1noc(C)c1N(C)CC(=O)NCC(=O)N1CCCC1
",0.46624,0.871253926489,2.4774460077000744
"Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1
",-1.13508,0.791572169201,4.616171400387872
"C[C@H]1S/C(=N\c2ccccn2)NC1=O
",1.3206,0.7636928992209999,3.67493557968842
"Cc1nc(C)c(CCC(=O)N2CCc3ccc(O)cc3C2)c(=O)[nH]1
",1.60984,0.904405766677,2.5692142046788806
"CC[NH+]1CCN(C(=S)Nc2ccc(F)cc2)CC1
",0.7429,0.785251145442,3.4361104486163496
"C[C@H]([NH2+][C@H]1CCN(c2ccccn2)C1)c1ccc(N(C)C)cc1
",2.0509,0.922139441684,3.749514657131128
"C=CCCC[NH+](C)Cc1ccc(N2CCOCC2)c(F)c1
",1.6432,0.6130613982240001,3.756262845197681
"Cc1ccccc1CN1C(=O)C(=O)c2ccccc21
",2.72452,0.765746335032,1.7546361230116965
"[NH3+][C@H](CSc1ccccc1Cl)[C@@H]1CCCc2cccnc21
",3.5577,0.854350934917,3.678429418265951
"Cc1ccc(-c2nc3ccccc3n2CC(N)=O)cc1
",2.49702,0.789658458061,1.8117093176586447
"CCOCC[NH2+][C@@H]1CCO[C@@]2(CCOC2)C1
",-0.0756,0.6925212471719999,5.268429912049744
"O=C([C@@H]1C[C@@H]1c1cccc(F)c1F)N1CCN(c2ncccc2F)CC1
",2.9512,0.8356192881810001,3.062433139449721
"N#Cc1c(Cn2cc(I)cn2)cn2ccccc12
",2.66038,0.666269637922,2.758158325400199
"CCCn1c(C)nnc1S[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C
",3.4549199999999995,0.7630267452330001,3.068984392040435
"Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)on1
",5.28422,0.373492620539,2.314910930831834
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)c2nc(C)cs2)C1=O
",3.97352,0.574633208571,2.958659746549728
"Cc1cccc(Cl)c1N[C@@H]1CCCS[C@H]1C
",4.34442,0.8082652800519999,3.3352394434217114
"Cc1ccc(NC(=O)Cn2nnnc2CCCc2ccccc2)c(Cl)c1
",3.44892,0.677257185688,2.0946799510021226
"Cc1nn(C)c(=O)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)c1C
",1.23534,0.6822020259110001,2.1680305918323945
"Cc1ccccc1Nc1nc2nccc(-c3ccsc3)c2c(=O)[nH]1
",4.09862,0.5694559616120001,2.5604761006933145
"COC(=O)c1cc(CNC(=O)c2ccc(SC)nc2)oc1C
",2.42152,0.672882858594,2.3504439120417384
"O=C(N/N=C/c1ccco1)c1ccc2[nH]cnc2c1
",1.9198,0.556198550447,2.4103898775904504
"CC1=c2cc(C(=O)Nc3cccc(C)c3C)ccc2=[NH+][C@@H]1C
",0.8286399999999999,0.8595738087639999,3.466651144373455
"O=C(CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)Nc1ccc(F)cc1F
",4.1921,0.387331927253,2.5244955216601497
"C=CCNC(=O)Nc1ccc(CN2C(=O)Cc3ccc(Cl)cc32)cc1
",3.7368,0.779472126539,2.2236202502611486
"CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc3nc(C)oc3c2)C1
",2.47502,0.842463294519,3.342848729212892
"ClC[C@@H]1CCCO[C@@H]1c1cccc(C2CC2)c1
",4.2705,0.698607823017,3.1743305483440767
"O=c1c2ccccc2nc(SCc2cc(F)cc3c2OCOC3)n1-c1ccc2c(c1)OCO2
",4.4123,0.313232812738,2.6264591262863046
"COc1ccc(CN(C#N)c2nc(SC)nc(N(C)C)n2)cc1
",2.15578,0.454386790114,2.782090974896912
"CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccc(C)cc2s1
",4.97164,0.486509893012,3.136082112602093
"CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
",1.232,0.89349451374,2.289058458370933
"C#C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1
",-0.1502,0.6578813469210001,5.335398473990004
"CCC(=O)N1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccccc1OC)[C@@H]2OC
",3.4651,0.7840299095559999,3.5983311342035265
"CSc1ccccc1C(=O)Nc1ccc(C)cc1N
",3.55142,0.647527089009,1.855613820157318
"O=C(NCc1cc2ccccc2o1)c1ccccc1OC(F)F
",3.9642,0.7479210797079999,2.0281565561906163
"Cn1cc(CCOC(=O)c2cccnc2Cl)cn1
",1.868,0.629520493913,2.2392407653584314
"Cc1nc2ccccn2c1-c1ccnn1C(=O)c1ccc(C(F)(F)F)cc1
",4.21352,0.509943498008,2.607413411230734
"Cc1cc(C(=O)N2CCCCC2)c(C)c(F)c1F
",3.2077400000000003,0.7408806050669999,2.167439287844348
"CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@@H](O)C(=O)c2ccccc2C)O1
",2.22244,0.7441149228370001,3.891988190027021
"CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccc(NC(=O)C2CC2)cc1
",1.4654,0.7900373093340001,2.4649479449984053
"Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H]1CCN(c2ccccc2Cl)C1=O
",1.8198,0.928524150681,4.109259558016573
"COc1ccc(OC(F)F)c(C=O)c1
",2.1091,0.703966598343,2.044756294194162
"O[C@H](COc1ccccc1)CSc1ccc(C(F)(F)F)cn1
",3.6324,0.800592251181,2.603755212225224
"C[C@H]1COC[C@H](C)N1C(=O)CSc1nnnn1C1CCCC1
",1.5161,0.78897424905,3.4097352043810134
"COC(=O)c1cccc(NC(C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1
",1.2095,0.514152267345,2.3515301597592497
"CCOc1ccc(C(=O)NNC(=O)C2CCC2)cc1OC
",1.655,0.815883569066,1.8039786336947703
"Cc1c(Cl)cccc1-n1nnc(-c2nc(-c3ccc(Cl)cc3)no2)c1N
",4.1817199999999985,0.544426992897,2.3976610902952618
"Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cncc(Br)c2)cc1F
",3.47562,0.805966294845,2.483642843893193
"Cc1ncccc1CN1CCO[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1
",2.50402,0.91469736519,3.2359062895459156
"C[NH2+][C@H]1CCC[C@@H]1c1nc([C@@H]2CSCCO2)no1
",0.7034,0.891073841253,4.992262496713072
"COc1cc(/C=C2\S/C(=N/N=C/c3ccco3)NC2=O)ccc1O
",2.5878,0.5039260584449999,3.0483197605117565
"CCCCC[C@@H](C)NC(=O)Nc1ccccc1
",3.7769,0.701053144216,2.0288436912214536
"Cn1cccc1C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F
",-0.1742,0.8486596853839999,3.679463312964785
"COC(=O)CCCNC(=O)c1ccc(-n2cnc3ccccc32)cc1
",2.7085,0.551793080081,1.962672390022796
"CC(C)[NH2+]Cc1c[nH]nc1-c1ccc(C(C)(C)C)cc1
",2.846,0.8766447538079999,3.4180234876991307
"CC(C)[C@H](C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
",2.2782,0.767155078944,2.4241774605822983
"COc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
",4.0563,0.6706136523749999,3.9620185757306783
"CC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
",3.35298,0.7807446834389999,2.9092836734825682
"CC(=O)N[C@H](C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1)C1CCCC1
",0.70792,0.858500111282,3.707226713239868
"Cn1c(=O)oc2cc(NC(=O)c3ccccc3Oc3cccnc3)ccc21
",3.5711,0.585794928567,2.178031287281808
"Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCc3c(C)nc4ncnn4c3C)c2)cc1
",3.55086,0.4449466874270001,2.2899554480167765
"COc1ccccc1[C@H]1CCN(S(=O)(=O)CCC2CC2)C1
",2.6144,0.808887110142,2.652756339330667
"CC(=O)[C@H]1CCC[NH+](CC(C)(C)C(=O)[O-])C1
",-1.3536,0.6823193245649999,5.251032850015117
"CCOc1ccc(/C=C2\N=C(c3ccccc3[N+](=O)[O-])OC2=O)cc1
",3.338,0.35418517683,2.239020683630597
"COc1cccc(C(=O)Nc2ccc(Br)c(C)n2)c1
",3.41342,0.923289651491,1.8815688274142133
"CCOc1cc(F)ccc1NC(=O)c1cc(Cl)sc1Cl
",4.845,0.8304871229530001,2.11845369748934
"C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)NCc2cccnc2)C1
",0.8301,0.7665932536929999,4.35228458587411
"OC[C@H]1CCC[NH+]1Cc1noc(Cc2ccccc2)n1
",0.2,0.8378422930730001,4.270023191104974
"O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccc(Cl)cc1F
",3.7069,0.8902068095360001,2.266759135425652
"CC(C)Cc1ncc(C[NH+](C)Cc2nnc(C3CC3)n2C)s1
",1.5624,0.849851199521,4.177948496201955
"C[NH+]1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC1
",3.1791,0.7061913727850001,2.9904634243754824
"CCc1cnc(CN(C)C(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
",2.6725,0.442259970312,2.5188236343666865
"COCC[C@@H](C)C(=O)NCc1cccc(C(N)=O)c1
",1.0743,0.7830444212729999,2.411115919769321
"O=C(NCCOc1ccc(Cl)cn1)c1c(O)cccc1O
",1.955,0.7384708416,2.220449617824608
"CN(Cc1cnn(C)c1)C(=O)CNc1ccccc1C(N)=O
",0.5895,0.8317812731550001,2.2123001541602747
"COc1cccc(C(=O)c2ccccc2C(F)(F)F)n1
",3.34,0.7950331884540001,2.1259381730138163
"O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccn(Cc2ccc(Cl)cc2)n1
",2.2516,0.7920687971060001,4.324183364099893
"O=C1CC2(CCCC2)C(=O)N1c1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1
",3.334,0.724329877105,3.338114422908117
"C[C@H](CNC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1)Sc1ccccc1
",2.677,0.817289655305,3.215865070323052
"CCCCn1c(=O)n(C)c(=O)c2c1nnn2CC(=O)Nc1ccc(C)c(C)c1
",1.34734,0.6983538678200001,2.4883533988085187
"Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C
",3.15052,0.879983554517,2.0603000900959043
"CC/[NH+]=C(/NCc1cccc(C(N)=O)c1)N[C@@H]1C[C@@H]1C
",-0.6704,0.443278069272,3.842306623604676
"Cc1ccc2nc(SCC(=O)Nc3nccs3)c(C#N)cc2c1
",3.6022,0.7156831059219999,2.379813199547261
"Clc1cc(N2CCC[C@H](OCc3cccnc3)C2)nc2[nH]ccc12
",3.7969,0.7595227448540001,3.0742396668920424
"CC[C@@H]([NH3+])CCc1nccs1
",1.0962,0.7332393467199999,4.092723258333214
"COC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)s1
",2.6682200000000003,0.807677219236,2.193442000998971
"Cc1cc(NC(=O)C(C)(C)C)sc1/C([O-])=C(/C#N)C(=O)NC(C)C
",2.1607,0.495617318286,3.258061091831209
"CC1CCN(C(=O)COc2cccnc2Cl)CC1
",2.3723,0.791243378246,2.047968367168385
"C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc([N+](=O)[O-])o1
",3.6744,0.620200710977,2.673415517262459
"O=C(C[NH+]1CCc2nnc([C@H]3CCC[NH2+]3)n2CC1)Nc1ccc(F)cc1
",-1.1048,0.681291924169,4.941967623528941
"CC(=O)[C@H](C#N)c1cccc(Cl)c1
",2.53618,0.7231752487180001,2.655670293455657
"Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",3.96332,0.866536946601,3.213824935792097
"COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(N5CCNC5=O)c4)CC[C@@H]32)cc1
",2.9206,0.68915884499,3.2430651984179235
"O=[N+]([O-])c1ccccc1S(=O)(=O)NCC[NH+]1CCCCCC1
",0.332,0.5944645055309999,3.4539188906855163
"Cc1ccccc1-c1nnc(SCCC(=O)NC(C)(C)C)o1
",3.44192,0.837099480246,2.2492512260392146
"Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)nc1
",4.5757400000000015,0.385784211177,2.744246193637592
"O=C(NCc1cccc(Br)c1)[C@H]1Cc2[nH+]c[nH]c2CN1
",0.922,0.791800260371,3.963975895488515
"COCCn1/c(=N/C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(OC)c(OC)cc21
",1.6078,0.631832319307,3.0948388274759004
"O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
",3.593,0.643489684428,2.593394605775753
"COCCOCC(=O)Oc1cc(C)cc(C)c1C
",2.18026,0.443421894039,2.1391959597438763
"Cc1ccc([C@H](O)C[NH+]2CCC(CN(C)C(=O)OC(C)(C)C)CC2)cc1
",2.19022,0.845720035801,3.868196049007072
"O=C(NNc1ccccc1[N+](=O)[O-])c1cccc2c1OCO2
",2.0804,0.6645801866759999,2.2260178626812617
"CCC(=O)N(Cc1cccs1)c1ccc(F)cc1F
",3.9695,0.801369983088,2.225525576325678
"COC(=O)c1cccnc1-c1cccc(C#N)n1
",1.80188,0.7519553023829999,2.3112869192045835
"CC(C)Oc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1
",2.6614,0.84142207955,1.9580154941276788
"Cn1cc(-c2cccs2)nc1CCNC(=O)Nc1ccc2c(c1)OCO2
",3.2415,0.7112676339280001,2.467373619018316
"Cc1onc(-c2cccnc2)c1C(=O)N[C@@H](C)CCc1ccccc1
",3.79612,0.721362080931,2.538736999403694
"CC(C)C[C@H](CNC(=O)/C=C/c1ccncc1)[NH+](C)C
",0.7702,0.7347515097120001,3.7787673977793284
"COCCOCC(=O)N(C)c1ccc(F)c(F)c1
",1.5906,0.7346519551970001,2.187230810607298
"Cc1cscc1C(=O)N[C@@H](C#N)C1CC1
",2.0885,0.8511253230149999,3.4014170527626746
"CCn1cc[nH+]c1CNC[C@H]1CCC[NH+]1CC
",-0.5211,0.7146266272699999,5.970541537355066
"C[C@]1(C(=O)Nc2cc(C#N)ccc2Cl)CCCO1
",2.71928,0.889039630831,2.94773634306512
"Cc1n[nH]c2cc(NC(=O)[C@H]3CSCN3C(=O)CC(C)(C)C)ccc12
",3.14752,0.869261512607,3.1735235378652322
"O=C([C@H]1CCCC[C@@H]1O)N1CC[NH2+]CC1
",-1.0569,0.613524247125,4.410153961653681
"COCCN1C[C@H](C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1=O
",-2.9032,0.541392958925,3.6169765090734045
"C#C[C@@]1(O)C[C@H](C)[NH2+]C[C@]1(C)CCC#N
",0.016380000000000002,0.644746325999,5.602340029873403
"CCCCN1C[C@]2(CCCN(C(=O)c3snnc3CCC)C2)CCC1=O
",3.1355,0.7524393437870001,3.685808812175559
"COC(=O)c1cn(Cc2cccs2)cc(C(=O)OC)c1=O
",1.5313,0.808371403736,2.353582612474609
"Cc1cc(Cl)cc2sc(N(CC[NH+](C)C)C(=O)[C@H]3COc4ccccc4O3)nc12
",2.57562,0.671335479666,3.702907204448089
"Cc1cc(C)nc([C@@H](C#N)C(=O)/C=C/c2ccc3ccccc3n2)n1
",3.53132,0.668522921551,3.1268561489161533
"COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O
",2.08582,0.510401724434,4.233797904476942
"CCC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCCC1=O
",4.077,0.684110797584,2.1402494141855453
"Cc1ccc(C[C@@H](CO)C[C@@H]2COc3ccccc32)cc1
",3.71232,0.880097778636,3.0282390021247174
"CC[C@H]1CCCCN1C(=O)NCc1cn2cc(Br)ccc2n1
",3.5709,0.882156663601,2.9288308237105114
"Cc1ncc([C@H](C)[NH2+][C@@H](CO)CC(C)(C)C)s1
",1.87302,0.8512684235279999,4.6455883191447045
"N#Cc1c(F)cccc1Sc1ccccc1O
",3.55418,0.858380163828,2.2573415818405564
"CCC[C@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(F)c1
",2.2546,0.777592163275,2.4096035981542823
"COc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(NC(C)=O)c3)C2)c(OC)c1
",2.6538,0.778291644566,2.4649816676542593
"CCn1cc(CNc2cc(CN3CC[NH+](C)CC3)ccc2OC)cn1
",0.8540000000000001,0.794192030042,3.2550454669458753
"O=Cc1c(N2CCCC2)nc2sccn12
",1.8085,0.7308040403399999,2.675350601321398
"Cc1ccc(C(C)C)c(OC[C@@H](O)CN2C(=O)NC3(CCCC3)C2=O)c1
",2.7227200000000003,0.761047186841,3.310914477456224
"CCC[C@@H]1C[C@@H]1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
",1.71294,0.639124395154,3.2914683019263564
"C#CCN(CC(=O)[O-])C(=O)N[C@@H]1CCOC1
",-1.83,0.6058267517629999,3.8954281196942637
"C[C@H](C[C@@H]1CCC[NH2+]1)Nc1ccc(F)c(Cl)c1
",2.3954,0.8524301954699999,4.223735434529319
"COC(=O)[C@H]1CCC[C@H]1NC(=O)C1C[C@H](C)O[C@H](C)C1
",1.6479,0.806597899991,3.753259484733825
"CC[C@H]1c2cccn2CCN1C(=O)c1cc(C[NH+]2CCC(O)CC2)on1
",0.6228,0.8548169171100001,4.2938507142291735
"CC[C@@H]1CCC[C@@H](N/C(NCc2ncc(C(C)(C)C)o2)=[NH+]\C)C1
",1.6865,0.5878879121589999,4.172057904508752
"O=C(Nc1nc2c(s1)C[NH+](Cc1ccc(Br)cc1)CC2)c1cccs1
",3.3606,0.648012796039,3.7959479846513218
"Cn1cc(C2CC[NH+](CCCSCc3ccccc3)CC2)cn1
",2.5059,0.787236666157,3.5584574200326573
"COc1cc(OC)cc([C@H](N[C@@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1
",2.8307,0.688975217065,4.077611059466056
"CCN(CCC(=O)[O-])S(=O)(=O)c1cn(CC)cn1
",-0.9464,0.67031938533,3.25215004137653
"C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O
",3.5532,0.660732237124,3.8467463394515855
"Cc1ccccc1CC(=O)N1CCc2cc(-c3ccno3)ccc21
",3.78182,0.716002450593,2.3228721446493594
"C[C@@H](Cc1ccsc1)[NH2+][C@H]1CCCC1(C)C
",2.8212,0.824954491309,4.460556366498634
"Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)[O-])OCC(=O)N2
",-1.30368,0.77959544506,2.9675232907618394
"O=C1CN(c2ccc(NC(=O)NCc3cc4ccccc4o3)c[nH+]2)CCN1
",1.5048,0.657643477385,3.241092466219716
"NC(=O)CC1CC[NH+](Cc2ccccc2OCC(F)(F)F)CC1
",1.298,0.834859984906,3.5540183787430646
"CC(C)c1nc(CN(C)C(=O)c2cnc(C[NH+]3CCCC3)s2)no1
",1.1004,0.855308344226,3.9923852926778007
"CC1CCN(c2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])CC1
",4.1759,0.550449116037,2.327328279103142
"CC(C)(C)[C@H](NC(=O)[C@@H]1C[C@H]1c1c(F)cccc1F)C(N)=O
",2.0845,0.8972943519850001,3.4009517801925817
"CC[C@H]1c2ccsc2CC[NH+]1Cc1c(C)nn(CCO)c1C
",1.6460400000000002,0.886920680595,4.5316681714139815
"Cc1ccccc1OC[C@H](O)CSc1nc(-c2cccs2)n[nH]1
",3.37362,0.628961786893,2.9658862422858436
"Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1
",4.679119999999998,0.426509568403,1.966848568547208
"N#C/C(=C/c1ccc(OC(F)F)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
",3.5393800000000004,0.539724476163,2.225455097610197
"CCOC[C@@H]1CC[NH+](Cc2cc(C(F)(F)F)ccc2Cl)C1
",2.8001,0.874334977663,4.305344402829155
"COc1ccc([C@@H](C[NH3+])[NH+]2CCCCCC2)cc1OC
",0.4457,0.8396971836149999,4.26253465578448
"C[C@@H](Cl)c1nc2cnccc2n1CCCN1CCOCC1
",2.4534,0.795521159021,2.8631890620955383
"C[NH+](C)C[C@@H](N[C@H]1CSCC(C)(C)C1)c1ccccc1
",1.9935,0.8682834292560001,4.330657862365913
"CCSC[C@@H]([NH3+])C[C@H]1CCCN(S(C)(=O)=O)C1
",0.4117,0.783319288345,4.093008051586176
"O=C([O-])CNC(=O)CCCNC(=O)c1cccs1
",-0.8758,0.6582782164509999,2.4968529644534527
"Cc1cc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3C)n2)cc1C
",4.85466,0.413335788473,2.4841592816069693
"CCCn1ccnc(N2CCc3ccc(N)cc3C2)c1=O
",1.7982,0.879097353953,2.4398328512014
"COc1nn(C)cc1C(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2Cl)CC1
",1.9233,0.747274961001,2.2958717591280635
"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ncn(C)n1
",1.5818,0.788264446806,2.7564653438852997
"Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1
",3.10774,0.663633445697,2.846942675984888
"C[C@@H](C(=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
",1.408,0.768304981699,3.947283342820063
"COc1cccc2s/c(=N\C(=O)CCCS(=O)(=O)Cc3ccccc3)n(C)c12
",3.0709,0.583729854732,2.5013956654026828
"IC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1
",4.0279,0.483571079567,3.3906861647850164
"Cc1[nH+]ccn1CCCC(=O)Nc1ccc2c(c1)CC(=O)N2
",1.52412,0.886228195661,3.2200266538900535
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)N(C)[C@H](C)c1cccnc1
",3.75312,0.833511159156,2.5956311519323148
"O=C(Nc1cccc(-c2nnc3n2CCC3)c1)N[C@@H]1C[C@H]2CCCc3cccc1c32
",4.5777,0.6473727274319999,3.367087732012953
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@@H](C)c1ccc(C)c([N+](=O)[O-])c1
",1.35082,0.613445603908,4.051700182911143
"CCOc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3Cc2ccccc2)cc1
",5.31642,0.419490031171,2.198353882864163
"Cn1nc(C2CCN(C(=O)NC3CCCC3)CC2)n(C2CC2)c1=O
",1.7483,0.922673042011,2.591457917112189
"C[C@H](c1nc(-c2cc3ccccc3o2)no1)[NH+]1CCSCC1
",2.1755,0.805007051497,4.138618854141619
"c1ccc2nc(O[C@H]3CCC[NH2+]C3)c(NC3CC3)nc2c1
",1.3087,0.898835097281,3.797903515172868
"COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
",3.7025,0.659493318566,2.392379527243685
"Cc1cc2c(cc1Cl)C(=O)CC1(CC[NH2+]CC1)O2
",1.70962,0.7829995896080001,4.190840668856975
"C[C@@H]1CCCCN1c1ncnc(N2CC[NH+](C)CC2)c1N
",-0.2277,0.814567817798,4.081695922120758
"CCOc1c(Cl)cc(CN[C@H]2CC[C@@H]([NH+](C)C)C2)cc1OC
",1.9025,0.807514313988,3.858428448841472
"CC(C)c1ccc(CCC(=O)O[C@@H](C)[C@H]2CCOC2)cc1
",3.7108,0.728195914317,2.9766057749462256
"CC[C@@H](O)C[NH+]1CC(n2cc(C(=O)[O-])nn2)C1
",-3.1479,0.5861492654070001,4.969767646070952
"COc1ccc(NC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)c(OC)c1
",3.2587,0.566869655779,2.290735571199729
"Cc1noc(CCC(=O)OC[C@@H]2CCCCO2)n1
",1.42292,0.74736096248,2.7817542957278416
"O=C([O-])[C@@H]1C=C[C@@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)C1
",-1.7681,0.6501896414289999,4.3826102648479
"Cc1cc([C@@H]2[C@@H](C[NH3+])CCN2C(C)C)ccc1Br
",2.77082,0.908754867534,3.8552527048973193
"Cc1nc2cc(NC(=O)CCNC(=O)c3ccccc3Cl)ccc2o1
",3.54822,0.7136011424609999,1.9945736630455464
"CC[C@@H](CC[NH3+])[NH+]1CCN(CC[NH+](C)C)CC1
",-3.258,0.445643982583,6.264834791876117
"c1cc2c(cc1C[NH2+]CCCN1CCOCC1)OCO2
",0.201,0.774791269022,3.0936727184683597
"Cc1ccc([C@@H](C)NC[C@@H](C)[NH+]2CCCCC2)cc1F
",2.24202,0.84692234632,4.22672269753075
"CC(C)(C)n1nccc1NC(=O)C(=O)NCC(C)(C)[NH+]1CCCCC1
",0.5402,0.707161588575,3.909622955633656
"Cc1nn(CC(C)C)c2sc(C(=O)NCc3ccc(F)cc3)cc12
",4.13132,0.72676652543,2.2115081197190647
"Cc1nc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)cs1
",4.578119999999998,0.569319224887,2.365433744079698
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(C)[C@H](C)c3ccncc3)c12
",3.3823199999999995,0.710128113695,2.994186406536865
"COC1CC[NH+](CCNC(=O)[C@@H](C)Cc2ccc(Cl)cc2Cl)CC1
",1.9819,0.770754848542,3.987362281338768
"Cc1ccc2c(c1)N(C(=O)CC[C@H]1Cc3ccccc3NC1=O)C[C@@H](C)O2
",3.70012,0.878307731692,3.245923823018294
"Cc1cccc(OCC[NH+](C)CC(=O)N2CCC[C@@H](C)C2)c1
",1.1470200000000002,0.8661447701389999,3.742006384813485
"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C#N
",3.3409800000000005,0.802613586756,2.14591025869443
"O=c1[nH]c(C[NH+](CCCO)[C@@H]2CCCc3ccccc32)nc2ccccc12
",1.768,0.62888540993,4.013118585218119
"O=C(N[C@H]1C=C[C@@H](C(=O)[O-])C1)c1ccc(Cl)cc1[N+](=O)[O-]
",0.6726,0.507730058499,3.7224439002464376
"CC[C@H](C)CS(=O)(=O)c1cccc(Br)c1
",3.2689,0.838736516507,2.593522343569429
"CCn1cc(C[NH+]2C[C@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cn1
",1.2768,0.876614231663,5.304215274995553
"C1=C[C@@H]2C(c3ccccc3)=C[C@@H]3C=C[C@@H]1[C@H]23
",3.688,0.597810228368,4.151664635198204
"C[C@H]([NH2+]Cc1cccc(OCC(F)F)n1)c1ccccc1Cl
",3.2035,0.835113679254,3.6868750633418483
"O=C1CCCN1C[C@@H](Nc1nc2ccccc2o1)c1ccccc1
",3.6034,0.760147968301,2.7273876625583457
"Cn1ncnc1NC(=O)N[C@@H]1CC2(CCC2)Oc2ccccc21
",2.3831,0.892213602553,3.6483529078195427
"Cc1csc(CS(=O)(=O)Cc2noc(-c3ccsc3)n2)n1
",2.67802,0.706126807823,2.8619374665860158
"Cn1cc([C@H]2CCC[NH+]2CC(=O)N2CCOCC2)cn1
",-1.0013,0.8109850556300001,4.482857957098768
"CC(C)=C1Oc2c3c(cc(C)c2C1=O)OCN([C@H]1CCS(=O)(=O)C1)C3
",2.20302,0.71452670361,3.7958941064271063
"CC(C)COCCCNC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",0.5101,0.7160868122409999,5.1524758020522174
"CSC[C@H](C)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",4.5299,0.758473765247,2.285273188342213
"Cc1nc(C)c(C(=O)N(C)[C@H]2CCCN(c3ccccc3)C2=O)o1
",2.55904,0.8669834126260001,3.0159760586062774
"O=C(Oc1ccc2cn[nH]c2c1)c1csc(-c2ccc(F)cc2)n1
",4.0447,0.4352439486,2.279405111682326
"CCCCNC(=O)[C@@H]1CSc2nc(C(C)(C)C)cc(=O)n2C1
",2.1790000000000003,0.6833877767209999,3.30617104349073
"FC(F)(F)C1(C(F)(F)F)[NH2+][C@@H]2[C@H](OCCCl)C[C@H]1[C@H]2Cl
",2.0467,0.616706671096,6.016780023906404
"Cc1ccccc1CC[NH2+][C@@H](C)Cc1ccco1
",2.32512,0.831200996455,3.484108437739676
"C[C@H](Sc1ncc(Cl)cc1Cl)c1nc(=O)c2c(-c3ccco3)csc2[nH]1
",5.7997,0.41229929649,3.5071874460379053
"C=CCn1c(SCC(=O)Nc2ccccc2C)nc2cc(Cl)ccc2c1=O
",4.2751199999999985,0.365984975899,2.0882719132550256
"Cc1nc(Nc2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])sc1C
",4.70784,0.433962084855,2.5064969504623558
"CCn1nccc1C(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1
",4.20406,0.743334048299,2.3855687396961045
"OC[C@H]1CCCCC[C@@H]1[NH2+][C@H]1CCc2ccccc2C1
",2.0485,0.817084847738,4.1169360180645755
"COc1ccc(CN(C)CN2C(=O)CC3(CCCC3)C2=O)cc1F
",2.5429,0.7752725041140001,2.912526690064372
"COc1cccc([C@H]2Nc3ccccc3-c3c([O-])nc(SC)n[n+]32)c1OC
",2.2162,0.548568839716,3.9106538079821562
"O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1
",5.1427,0.516478230317,3.146251794000559
"Cc1cccc([C@@H](C)CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1
",1.47412,0.7651665958439999,2.7501868290151776
"CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCCC[C@@H]12
",4.7732,0.632068152651,3.7933430777538346
"CCCCC[C@@H](C)Nc1nc(Cl)ncc1Cl
",4.1641,0.593401133578,2.8098613364774803
"COc1cccc2c1OCC[C@H]2[NH2+]CCCNC(=O)C1CCC1
",1.3886,0.754515580444,3.588128857879207
"O=C1CN(C(=O)C[C@H]2CCCCO2)CCN1
",-0.096,0.737215678569,2.8226408439265533
"Oc1ccc(Br)cc1CN1CC[C@@H](CN2CCOCC2)C1
",2.3088,0.900749030331,2.6404430343527903
"CCN1C[C@@H](C(=O)N(C)Cc2nnc(C)o2)CC1=O
",0.20482,0.797099427479,3.0259091150355917
"C[NH2+][C@H](c1cc(C)c(Br)s1)c1ccccc1OC
",3.11022,0.905610083013,3.7720394199881966
"O=C(/C=C/c1nc2ccccc2o1)N1CCC[C@@H]1c1nnc2ccccn12
",3.2474,0.516491401096,3.0552646096804583
"NC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc[nH+]cc3)CC2)c1
",0.1105,0.871245452083,2.931845247428932
"COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1
",3.3062,0.397718092428,2.348672229213532
"COCCCNC(=O)Nc1ccccc1-c1nc2ccccc2s1
",4.1213,0.637797949166,1.992235880913093
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2nc(C)cc2C)nc1
",2.69374,0.869085913117,3.60896165869964
"O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCCc1ccccc1
",2.6373,0.486820476579,2.3106989255709127
"O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1c(Cl)cccc1Cl
",3.8517,0.548187729067,2.149991096703157
"Cc1c(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)oc2ccc(Br)cc12
",4.61442,0.6457719888100001,2.3115946916928483
"C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccccc1CC)CC(=O)N2
",2.6749,0.401905711897,3.290595024660215
"C[C@H](NC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1cccc2ccccc12
",4.327,0.8175766217489999,3.0170723145267857
"COc1ncc(C[NH2+]C[C@@H]2CCCO2)s1
",0.3941,0.811829483758,4.341537588324675
"O=C(CCCn1cccc1)N1CCOCC1
",1.1271,0.774854886246,2.194017869783682
"O=C(CCc1ccccc1)OCc1ccc(F)cc1F
",3.6408,0.758851899719,1.6909465646222066
"CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)Nc2cccc(Cl)c2)C(=O)CO3)CC1
",3.1247,0.7039555912559999,2.3249232808574742
"Brc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
",4.3609,0.672704749731,1.730036855612429
"O=C(c1ccccc1-n1cccn1)N1CCC(Cc2cccc(F)c2)CC1
",4.1063,0.6733722774429999,2.159285455508908
"COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O
",4.5499,0.538756042786,2.8167517911522517
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccnc1)c1nc3cc([N+](=O)[O-])ccc3nc12
",3.9008,0.5071188080160001,4.2314334414124195
"O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCCc2cc(F)ccc21
",3.9803,0.594624065744,2.140055638358449
"C/C=C1\C[NH+]2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@H]24
",0.964,0.685396112016,6.649504345814619
"COc1ccc2cc(C[NH2+]C[C@@H](O)C3CCOCC3)ccc2c1
",1.6993,0.8595274486929999,3.500812763525799
"CC[NH+](C)C[C@@H]1CCN(Cc2occc2C)C1
",0.94452,0.834827653927,4.3905296652985495
"[NH3+][C@H]1CCC[C@H](Nc2ccc(Sc3ncn[nH]3)cc2)C1
",1.9209,0.808073485913,3.835943921222313
"C=CCC(=O)N1CC[C@H](C(=O)OC)C1
",0.584,0.50029809059,2.7735864906195946
"O=C(C1=C([O-])C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
",2.9169,0.349658977375,3.4588211968747165
"C[C@@H]1CCC[C@@H](N(C)C(=O)Nc2ccc(F)c(F)c2F)C1
",4.1463,0.786275340712,3.048823657331459
"CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccccc1[N+](=O)[O-]
",3.27528,0.682130351768,2.5784171923286716
"CC(C)(C)c1ccc(C[NH+]2CC[C@@H](O)C2)cc1
",1.1336,0.7978406911079999,4.293698957442576
"Cc1ccc(N)c(Sc2ccc(C(F)(F)F)cn2)c1
",4.14222,0.8098876160549999,2.3163374050629795
"CCCCn1c(N)c(N(CC)C(=O)c2cc(C)on2)c(=O)[nH]c1=O
",0.88202,0.818861542694,2.586623573220788
"COC[C@@H](C)[NH2+][C@H]1CCCc2ccc(Br)cc21
",2.4248,0.907580358355,4.115320049913935
"O[C@H](CNc1c(F)c(F)nc(F)c1F)COc1ccc2c(c1)OCO2
",2.2185,0.6096641975720001,3.1289072741289683
"CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])s1
",-1.0157,0.600901128433,3.5424806749146303
"CCCn1c(C[C@H]([NH3+])c2cnn(C)c2)nc2ccccc21
",1.7055,0.7810189970550001,3.3254328451976827
"CCC1CCC(NC(=O)[C@H]2CCCCC[C@@H]2[NH3+])CC1
",2.2622,0.75882526458,3.5355860654440487
"Cc1cc(OCC(=O)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1Cl
",3.94892,0.655961328937,2.512992858121205
"Cc1ccnc(Oc2ccc([N+](=O)[O-])cc2Br)n1
",3.24802,0.631760022947,2.2941646567611453
"Fc1ccc2c(Cl)cc(-c3ccccc3)nc2c1F
",4.8334,0.592452500356,1.965702789678364
"CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(OCC)cc2)s1
",4.8846,0.385865544389,2.997906636775744
"CCc1c(C[NH3+])cnn1-c1cccc(C)c1
",1.48502,0.837795413196,2.859056167656025
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCN(Cc3ccon3)CC2)C1
",-0.4326,0.819253169353,4.113830041746511
"C[C@H](Sc1nc(CNc2ccccc2)n[nH]1)C(=O)Nc1cccc(Cl)c1
",4.1895,0.50850106459,2.7574390219214813
"CCC[NH+](C)C[C@@H]1CCN(C(=O)N[C@@H](C)c2oc3ccccc3c2C)C1
",2.75842,0.8296022758149999,4.208630994842948
"Oc1ccc(CN(Cc2ccco2)Cc2nnnn2-c2ccccc2)cc1
",3.1633,0.536920676642,2.2615338464534047
"C[C@H](C(=O)NCCc1c[nH]c2ccccc12)[NH+](C)Cc1ccc(F)cc1
",2.0691,0.600357270444,3.5621239918405734
"Cc1cc(Br)cnc1[C@@H](C)[C@@H](C)Cl
",3.88332,0.7132109724519999,3.4765157859555083
"C[C@H](NC(=O)C[C@H](C)C1CC1)c1ccc(-n2cc(C(N)=O)nn2)cc1
",1.9796,0.8076986252339999,3.1693294952199214
"CC(C)[C@@H](CO)NC(=O)NCC1(c2ccc(Cl)cc2)CC1
",2.6877,0.753090370835,2.7961191609871565
"CN(C)c1cccc2c(S(=O)(=O)N3CC3)cccc12
",1.9101,0.8089158523379999,1.930759298554104
"O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(Cl)cc(Cl)c1
",3.5671,0.786684901631,2.2281685832465907
"CS(=O)(=O)N[C@@H]1CCC[C@H]1C[NH2+][C@@H]1CCSc2ccccc21
",1.5048,0.861368197409,4.3700020264980015
"COc1ccc2cc([C@@H]3CN(c4nccc(C)n4)CCO3)ccc2c1
",3.52472,0.7157783731530001,2.744901620057014
"Cc1nn(C)c(Cl)c1[C@@H](O)c1ccc(F)cc1
",2.60272,0.892168931162,2.7242285156361703
"COc1cc(OC)c(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1Cl
",4.6464,0.681670638191,2.160107780019839
"Cc1ccc(O[C@@H](C)C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
",2.29422,0.809056303716,3.3219317851485317
"O=C(NCCc1c[nH]c[nH+]1)c1cccc([C@H]2Cc3ccccc3OC2=O)c1
",2.0466,0.5405158936300001,3.713580542007623
"O=C(Cc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)N1CCOCC1
",2.5005,0.8267189776039999,2.163702293198968
"CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccccc2)C[C@@H]1C
",5.2198,0.5980951795589999,2.9018491240709707
"CC(=O)N1CC[C@H](C(=O)NCC(C)(C)c2ccncc2)C1
",1.3438,0.919670741547,2.7297238796804404
"Cc1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1
",2.73192,0.901030160032,2.4645057844116387
"COc1ccc(-c2noc([C@@H]3CCCN(C(=O)Nc4cccc(Cl)c4)C3)n2)cc1
",4.8101,0.6354511915950001,2.5711256847482757
"C[C@@H](CC(=O)OC1CCN(CC(F)(F)F)CC1)c1ccc(F)cc1
",3.8892,0.5783204493540001,2.7572652455387474
"O=C([O-])c1cc(-c2cc(Cl)ccc2Cl)cc([N+](=O)[O-])c1
",2.9321,0.6384805721600001,2.5107645133401557
"CCCCN(C)C(=O)Nc1cccc(Cl)c1
",3.6038,0.8353518158740001,1.7580565173063736
"Cn1ncnc1CCNC(=O)Nc1ccc(F)cc1-c1ccc(F)cc1
",3.1245,0.7272429352770001,2.251309115243286
"CCc1cccc(CC)c1NC(=O)C[S@](=O)Cc1cc(C)no1
",2.99522,0.836024653705,3.049352459277808
"Cc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12
",3.67342,0.544292034153,2.2426993967117603
"NC(=O)C1([NH2+]CC(=O)Nc2ccccc2N2CCCC2=O)CCCCC1
",0.5035,0.701880382421,3.2001018387360096
"COCCn1ccc2ccc(NC(=O)CSc3nnnn3C)cc21
",1.5419999999999998,0.659265797366,2.3575772855953687
"COC(=O)Cc1c(O)n[nH]c1C
",0.13922,0.63498883837,2.740266561407836
"CCCC[C@H](CC)[NH2+]CC1CCS(=O)(=O)CC1
",1.3434,0.7608947066930001,4.168583073381846
"O=[S@](Cc1cn2cc(Br)ccc2n1)c1cccc(F)c1
",3.5437,0.704819407818,3.1942674493067478
"COC(=O)c1cccc(CS(=O)(=O)NC2(C#N)CC2)c1
",0.94878,0.827434813098,2.415687590263232
"Cn1cc(CN2CCCN(c3ncccn3)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1
",2.4976,0.484995855369,2.396133053389356
"N#Cc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O
",2.46798,0.522894910407,2.3456324428887463
"CCNC(=O)CC1(CC(=O)Nc2nccs2)CCCCC1
",2.9484,0.8405709134,2.521972851201399
"Cn1cccc(C(=O)N2CCC(CNC(=O)c3cnc4ccccc4n3)CC2)c1=O
",1.6107,0.717515524637,2.3633962152068846
"O=C1C(C2=N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C([O-])c2ccccc21
",-0.6668,0.655767922277,4.182101053697787
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cc2c(F)cccc2[nH]1
",2.0498,0.667572609586,4.013220692765127
"Cc1nsc(N2CCC[NH+](Cc3cc4ccccc4[nH]c3=O)CC2)n1
",0.98322,0.7448248886200001,4.025699301827297
"O=C(Nc1cccc(NC(=O)c2cccnc2Cl)c1)c1ccccc1
",4.2396,0.6627158774199999,1.7058685438689505
"CCCN(C)C(=O)c1coc(COc2ccc(C)cc2OC)n1
",3.05262,0.775777178266,2.2587366479738336
"CC1=C(C(=O)N/N=C/c2ccc(N(C)C)cc2)[C@@H](c2ccc(N(C)C)cc2)NC(=S)N1
",2.7617,0.365455794796,3.0383740374913444
"N#CC1(C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)CCCCC1
",2.46628,0.909165803454,3.188054441526328
"Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)c2c1C
",4.30234,0.701166909629,2.1843475402595995
"Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCc2nc3ccccc3s2)c1
",3.94284,0.679475910734,2.1219545043481443
"C[C@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccccc2S(C)(=O)=O)C1
",1.5331,0.836885221419,2.97179575345416
"Cn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccncc1
",1.7318,0.5210551638750001,2.4082752614664216
"C[C@H]1CC[C@@H](C)N(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
",3.4377,0.621093005022,2.9645831715015003
"CCc1nn(C)c(OC)c1CNC(=O)N[C@@H]1CCC[C@@H](C)C1
",2.369,0.877885666114,3.3114236569120905
"Cc1ncsc1CNC(=O)[C@H](C)c1ccsc1
",2.93292,0.915926391643,3.0796658066060685
"C[C@H](c1cccc(Cl)c1)N(C)C(=O)NCc1ccc([N+](=O)[O-])cc1
",4.1508,0.626532837628,2.479519790993294
"Cc1cccc(C)c1C[NH2+][C@@H](C)CCN1CCOCC1
",1.47764,0.861559626768,3.5068844533553305
"CC[C@H](C)C[C@@H](C)NC(=O)N1C[C@H](C)O[C@H](C)C1
",2.6299,0.8371172076350001,3.4683998550725565
"CC1=C[C@@H]([C@@H]2NN[C@H](S)N2/N=C/C(C)=C/c2ccccc2)N=N1
",2.7632,0.584823352207,4.8652703903370265
"O[C@H](COc1cccc2ccccc12)C[NH+]1CCC2(CC1)OCCO2
",1.0013,0.861790246724,4.277636795894779
"Nc1cc[nH+]cc1CC(=O)[C@@H]1CN2CCC[C@@H]2CO1
",0.0577,0.8589880036059999,4.616061310199295
"CCN(C[C@H]1CC[NH+](Cc2c[nH]nc2C)C1)CC(F)(F)F
",1.00712,0.83433185184,5.056519734394142
"CN(C)/C=C/C(=C(\C#N)C(N)=O)c1ccc(Cl)cc1
",2.17778,0.521713576109,2.821474282891033
"C[C@H]([NH2+]C1CCC(O)CC1)c1ccc(C(C)(C)C)cc1
",2.912,0.867415352139,3.6920955096674413
"O=C([O-])[C@@H]1CCCCC[C@@H]1NS(=O)(=O)c1cccc(F)c1
",0.8028,0.846582355045,3.2114314054816764
"CCC(=O)N[C@H]1C[C@@H](C(=O)OC)N(Cc2cc(C)c(OC)cc2C)C1
",1.95414,0.8005775694149999,3.1333514802681206
"C[C@@H](NC1CC[NH+](C2CC2)CC1)c1ccccc1N(C)C
",1.6129,0.865637298038,4.1178718543241475
"CC[C@@H](CO)N1CC[NH+](Cc2coc(-c3cccs3)n2)CC1
",0.8745,0.841552555968,4.331084120413808
"O=C(NC[C@@H](O)c1cccs1)Nc1ccc(Cl)c(F)c1
",3.3957,0.7937144046369999,2.5683883718053018
"Cc1cccc([C@H]2C=NN=C2[C@@H]2CCCN(Cc3cccc(F)c3F)C2)c1
",4.70942,0.735052689941,3.5567009535800387
"COC(CNS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl)OC
",0.2541,0.718829266509,2.9793465574951057
"CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1
",3.53758,0.558785213835,2.261538698508817
"C[C@H](NC(=O)c1ccc(Cl)nc1)c1cccc2ccccc12
",4.3792,0.6985459424670001,2.2958725819522687
"Cc1sc2ncn(CC(=O)N3CCSCC3)c(=O)c2c1C
",1.6502400000000002,0.85022741057,2.497046488750293
"CC(C)(C)c1nc2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc2o1
",2.729,0.69058839088,3.3626420175678278
"CCC[C@@H](C)NC(=O)c1ccc(-c2ccc(OC(C)=O)cc2)cc1
",4.1973,0.6143390595139999,2.211512453554612
"CC[C@@H]1CCC/C1=N\NC(=O)COc1ccc(Cl)cc1C
",3.70952,0.8194105168060001,2.8360981906996385
"COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)NC3CCCCC3)CC2)cc1F
",1.3722,0.794542754233,3.636760701089049
"COC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H](OCC(F)(F)F)C1
",1.1455,0.7841357939720001,4.5570221480802005
"CCOC(=O)[C@@H]1[C@H](c2cccnc2)NC(=O)N[C@@]1(O)C(F)(F)F
",0.8657,0.723756051761,3.612763284539597
"O=C1CC[C@@H](CC[NH2+]Cc2ccc(F)cc2)N1CC1CCCCC1
",2.8505,0.7600011756589999,3.5778736771071795
"Cc1cc(Br)ccc1SCC(=O)N[C@@](C)(C(N)=O)c1ccccc1
",3.3665199999999995,0.707973363422,2.7469729378464383
"COCc1cc(C(=O)Nc2cccc(C[S@](=O)C(C)(C)C)c2)no1
",3.1205,0.854192383987,2.999977832951334
"Cn1cc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cn1
",2.5809,0.713738807827,1.8921494894636588
"Cc1noc(-c2ccc(C(=O)NCc3ccnc(OC4CCC4)c3)cc2)n1
",3.30132,0.7091012407639999,2.2894129440865427
"COc1cc(NC(=O)N[C@H](CO)C(C)C)c(OC)cc1Cl
",2.4956,0.7522357677789999,2.5819964166262537
"CC[C@H]1C[NH2+][C@H](C(C)C)CN1C1C(C)(C)C1(C)C
",2.1032,0.819677494709,4.90508565827934
"Cc1ncccc1/N=C1/N[C@H](C)CS1
",2.10242,0.769049448525,3.9466040412268817
"CCc1ccsc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1
",3.5273,0.7065944658230001,2.3082613107773486
"CC(C)[C@@H](C(=O)Nc1cnc2ccccc2n1)N1CCCC1=O
",2.2153,0.941541943137,2.817510062828103
"C/C(=C\c1ccccc1)C[NH2+][C@@H](CN1CC[NH+](C)CC1)c1ccccc1
",1.2249,0.7795696502770001,4.3129198073465815
"Cc1ccc(NC(=O)NC(=O)C[NH+](C)[C@H](C)Cc2ccsc2)c(C)c1
",2.1589400000000003,0.741701707554,3.813386351407212
"COc1ccc(C[C@H](C)[NH+]2CCN(c3ccccc3)CC2)cc1
",2.0313,0.914220125094,3.365341580977004
"COc1ccc(C)cc1NC(=O)COc1cccc(F)c1
",3.1602200000000003,0.90656388979,1.6371275839263042
"Cc1cnc(Cl)nc1SCCCO
",1.91292,0.365265178861,2.6728051346242108
"CCCc1nnc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)s1
",3.8221,0.640506875442,2.3807342312971698
"CN(CC[C@@H](O)c1cc(F)cc(F)c1)c1ccc(O)cc1
",3.2303,0.875322659675,2.6899710945345525
"C[C@H](N[C@H](CCC#N)c1ccccc1)c1ccc(Cl)s1
",5.097180000000002,0.773683602529,3.0827865205498366
"CC[NH2+][C@]1(CO)CCC[C@@H]1CC[NH+]1CCCC[C@@H]1C
",-0.0517,0.6407631899189999,6.0712074110666965
"O=[N+]([O-])c1ccc2c(c1)N(Cn1ncc3cc([N+](=O)[O-])ccc31)CC2
",2.8729,0.5299748747240001,2.5764085492860684
"CS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1
",3.6055,0.748436110905,1.9376876095122952
"C#CCNCCSc1cc2ccccc2[nH]1
",2.4828,0.468605027001,2.820226380421982
"CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
",1.5405,0.829073227212,3.3241937790082305
"CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1
",2.8568,0.563669749057,2.1197110753673787
"CCN(CC)c1[nH+]c(=O)c2cc(NC(=O)COC)ccc2s1
",1.5067,0.8831352130500001,3.2147707720669576
"COC(=O)CC1CCN(C(=O)c2cc3ccccc3n2C)CC1
",2.5936,0.816189968601,2.1457404830330042
"Cc1cc(NC[C@@H]2C[NH+](C)CCN2C)ncc1[N+](=O)[O-]
",-0.46118,0.598654587582,4.491041728499781
"Brc1cn2ccnc2c(Sc2cc3ccccc3[nH]2)n1
",4.1243,0.571740052334,3.0859856780511516
"CC[C@H](C)NC(=O)C1(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1
",4.05054,0.709326211927,2.6814027208451794
"C[C@]1(Cn2c(CCl)nc3cccc(Cl)c32)CCCO1
",3.9976,0.7728311813709999,3.3511597067515675
"CCC[NH2+][C@H](CSC)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.2948,0.778509899457,4.9054862460095965
"O=C(CNc1ccc(OC(F)(F)F)cc1)Nc1cc2c(cc1Br)OCCO2
",4.1695,0.6926020476070001,2.286674544833972
"CCc1ccsc1CNS(=O)(=O)Cc1cccc2cccnc12
",3.4783,0.726961781919,2.5708985142325744
"CNC(=O)c1cccc(CNc2ccccc2Cc2ccccc2)c1
",4.2491,0.68063266958,1.7711056092008786
"O=C([C@@H]1CC=CCC1)N1CCN(CCn2cc[nH+]c2-c2ccccc2)CC1
",2.4697,0.7636411031579999,3.6171623019881487
"O=C(NNc1cccc([N+](=O)[O-])c1)c1cccc(-c2ccoc2)c1
",3.6117,0.537901619642,2.235682971214098
"CCOc1cc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3nnnn32)ccc1O
",3.2017,0.621590360904,3.5198647506030944
"COc1ccc([C@@H](N)C[NH3+])cc1OC(C)C
",0.7241,0.7887396814100001,3.175368183119211
"CCCC(=O)N[C@@H]1CCCN(c2c(C#N)cnc3c(C)cc(C)cc23)C1
",3.60842,0.891262373129,2.9574377237128413
"N#Cc1ccc(N2CCC(NC(=O)NOC3CCCC3)CC2)nc1
",2.09548,0.82903185125,2.620404232561448
"Cc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4ccco4)c3)CC2)c1
",3.80272,0.714641929473,1.9654814050377103
"CC[NH2+][C@@H](c1cc(F)cc(Br)c1)C(C)(C)C
",3.2587,0.8649460345350001,3.956482315498461
"Cc1ccc(Cl)c(OCC(=O)N(Cc2ccccc2)C(C)C)c1
",4.46442,0.747669809773,1.883161888358449
"COC(=O)c1c(NC(=O)Cn2nc(C(C)(C)C)ccc2=O)sc2c1CC[C@H](C)C2
",3.1524,0.7613692014390001,2.976171108312053
"O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCC[C@H]1c1cccs1
",3.6516,0.735730813018,2.6966921540435607
"CCCCc1ccc(NC(=O)C(=O)N2CC[S@@](=O)C(C)(C)C2)cc1
",2.3372,0.848751285299,3.216097413370916
"C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O
",4.0611,0.638249714758,4.157643667044454
"Cc1ccc(S(=O)(=O)c2ccccc2C=O)cc1
",2.64032,0.794360689701,1.906369887530376
"CCCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc2c1=O
",4.0989,0.250705129745,2.12945124630755
"O=[N+]([O-])c1cc(F)ccc1NC[C@@H](c1cccs1)[NH+]1CCCC1
",2.6273,0.627665512577,4.027202983753332
"Cc1ccc(OCC(=O)ONC(=O)c2ccc(Cl)cc2)c(Br)c1
",3.67792,0.7764100711740001,2.1002587633584486
"CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1
",3.6671,0.6585517304,3.2033961278240923
"CC[NH2+]C1CCN(c2ccc(OC)cc2OC)CC1
",1.2559,0.880963169518,2.9971515076270823
"Cc1[nH+]ccn1C1(C(=O)[O-])CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
",0.48192,0.818359200836,4.313556632173214
"COc1ccc(OC)c(CN2CCN(C(=O)c3ccc4c(c3)ncn4-c3ccccc3)CC2)c1
",4.0007,0.423486071223,2.2037181553600793
"COc1ccc(OC)c(/C=C(\C#N)C(=O)N2CCOCC2)c1
",1.46958,0.628078834752,2.2516908509832843
"O=C(CN1CCCCCC1=O)NCc1nccc2ccccc12
",2.2536,0.943923112842,2.1524203699887607
"CC[C@@](C)(C#N)NC(=O)CCc1cccc(OC2CCCC2)c1
",3.74908,0.809243170477,2.819546512532245
"CC[NH2+]Cc1ccc(COCC)cc1
",1.3064,0.7338047395589999,3.0522325087690607
"CCO/C([O-])=N/S(=O)(=O)c1ccc(C)cc1
",0.43652,0.5806763600320001,2.6487284395701565
"CC(C)c1nc(C(=O)N2C[C@@H](O)C[C@@H]2C[NH+](C)C)n[nH]1
",-1.352,0.6733526848739999,4.654860609618662
"COc1ccc(C[NH+]2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cc1O
",1.0024,0.7029290153650001,3.9139058078897135
"Cc1cccc(-c2noc([C@H](C)NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)c1
",5.15284,0.458945774178,2.813172397775196
"C=CCC1=C2CCCC[C@H]2CCC1=O
",3.4122,0.597403360378,3.3842355796884203
"C[C@H]([NH2+]CCNC(=O)c1c(F)cccc1F)c1ccsc1
",2.0807,0.7918032796510001,3.5986809807909026
"C/C(=N/NC(=O)c1ccccc1O)c1ccc(-n2cnnn2)cc1
",1.5219,0.564790905779,2.2207150782375105
"CC(C)[C@H](NC(=O)N[C@@H](C)c1nc(C(C)(C)C)no1)c1ccccc1
",4.1246,0.822133576718,3.098082475743233
"CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccccc1C
",3.55742,0.585909576272,2.2544852511915536
"C[NH2+]CCOc1nc(Br)cs1
",0.4776,0.79046353604,4.512318450441151
"COc1ccc(CNC(=O)N[C@H]2CCN(CC(F)(F)F)C2)cc1OC
",2.1396,0.817965300172,2.602098788701353
"O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(c2ncccn2)CC1
",3.0492,0.5238112828589999,2.195407654172936
"CNC(=O)c1ccc(CSCC(=O)Nc2cccc(Cl)c2C)cc1
",3.87992,0.7928672153730001,1.8947349853907056
"COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1
",2.19898,0.921337842256,2.346340478774847
"CN1C(=O)N[C@H](c2cccs2)C2=C1CN(Cc1ccccn1)C2=O
",2.1357,0.934248787349,3.127226175912721
"COCC[C@@H](C)C(=O)N[C@@H](C)C(=O)OC
",0.3367,0.66616624536,2.853993317646527
"CCO[C@H](C)c1noc(C[NH+]2CCC[C@@H](NC(=O)CC)C2)n1
",0.2406,0.772078289781,4.76970145932324
"COc1cc(OC)cc([C@@H]2CCN(C(=O)c3ccc4c(c3)nnn4C)C2)c1
",2.6152,0.7077821453659999,2.776011849940197
"CCN[C@H](c1c(F)cccc1F)C(OC)OC
",2.2343,0.78150053279,3.119945572492356
"CC[C@@H]1C(=O)NCCN1C(=O)CCCn1c(C(C)C)nc2ccccc21
",2.6769,0.8617116961489999,2.86211169631558
"O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
",3.6924,0.522414297253,1.842681048715221
"CC(C)N(CCC#N)C(=O)c1ccncc1/C=C/C(=O)[O-]
",0.60898,0.726871482677,3.1254217580839923
"C[C@@H]1CN(c2ccc([C@@H](C)O)cc2Cl)C[C@@H]1C
",3.4855,0.8530507326710001,3.2663349310371323
"COc1cc2c(c(C[NH+](C)CC[C@@H](C)O)c1)O[C@H](C)C2
",0.8042,0.82321052906,4.508335084083302
"COc1ccc(-c2nonc2NC(=O)c2nc(C)sc2-c2ccccc2)cc1OC
",4.43802,0.46921362518,2.411318397675577
"CCOC(=O)N1CCN(c2ncnc(NC3CCCCC3)c2[N+](=O)[O-])CC1
",2.4079,0.613742849115,2.4008564313684904
"Cc1cc(C)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)c1
",1.91606,0.59329373905,2.662598701173204
"CCN(Cc1ccc(Cl)s1)C(=O)N[C@H]1CCCCNC1=O
",2.6017,0.889129172394,2.977167030334579
"CC[C@@H]1CCCCN1c1ccc(NC(=O)CCC(=O)[O-])cc1
",1.9241,0.8763597271520001,2.8490643933666604
"O=C1CS/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1
",1.1477,0.5091002141600001,3.066236240471552
"CS(=O)(=O)C1(C(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)CCCC1
",2.7364,0.792884542434,3.215142266962223
"CCc1ccc(N2C[C@H](c3nnc(NC(=O)COC)s3)CC2=O)cc1
",2.2059,0.856092600574,2.7511280882444304
"CC(C)=CC(=O)Nc1cccc(NC(N)=O)c1
",2.0819,0.701123184758,2.0053789564224966
"Cc1nc(C)n(-c2ccccc2NC(=O)N[C@H]2CCC[C@@H]3OCC[C@H]23)n1
",2.9632400000000003,0.878382007629,3.5658153236100714
"[NH2+]=C(SC(c1ccccc1)c1ccccc1)N1CCOCC1
",1.9565,0.699088677395,2.6311273808553963
"C#CCNC(=O)c1cc(C(=O)CC(C)C)c[nH]1
",1.6065,0.603350918627,2.668441163780356
"O=C(NNC(=O)c1ccccc1Cl)c1ccncc1
",1.8098,0.8270501385519999,1.735166892242466
"Cn1cccc(C(=O)NCC2CCN(C(=O)c3cccnc3)CC2)c1=O
",1.0625,0.901875334141,2.216257763891935
"O=C(c1cccc(-n2ccc(C(F)(F)F)n2)c1)N1CCCC[C@@H]1CCO
",3.2682,0.8874375294429999,2.8428503686021966
"O=Cc1ccc(OCc2cccc(C(=O)N3CCCCC3)c2)c([N+](=O)[O-])c1
",3.6124,0.430066814442,2.099623464335524
"O=C([O-])COc1ccccc1C[NH+]1CCC2(CC[NH2+]CC2)CC1
",-1.6624,0.723815743441,5.21838474974853
"C[NH+](CC[C@H](N)c1cc(F)cc(F)c1)Cc1ccco1
",1.6626,0.852542769086,4.147201268959321
"CC[C@@H](C)n1ncc2c(C(=O)N(C[C@H]3CCCCO3)C(C)C)cc(C)nc21
",4.13042,0.7356456637700001,3.364743699142169
"CC(=O)N1CCC[C@H]1[C@@H]1CCC[NH+]1Cc1noc(-c2ccccc2)n1
",1.2948,0.92069120939,4.306170971271418
"Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1
",4.83282,0.578641312653,3.657428703706848
"Cc1ccc(CSc2nnc(NC(=O)c3ccncc3)s2)cc1
",3.78612,0.547378480587,2.013991896969241
"Cc1ccccc1CNC(=O)[C@@H](C)SCc1cc(=O)n2ccccc2n1
",2.94102,0.720933207271,2.736121333771793
"CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1cccc(Cl)c1
",2.9846,0.861630467526,3.364837873478992
"CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1
",2.0784,0.5981418972420001,2.6639542674430814
"N#C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cc1
",3.88568,0.663506675226,1.7732194391161331
"CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)Cn1c2ccccc2c(=O)c2ccccc21
",5.3388,0.339597962736,2.275583977038401
"C[C@H](C(=O)NC1CCCC1)N1CCN(CCOc2ccc(Cl)cc2)CC1
",2.7837,0.786079205986,2.3988864065368656
"[NH3+][C@H](c1cscc1Br)C1CCCC1
",2.9838,0.838780592216,4.113055502840867
"Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
",4.77182,0.483178074965,1.8314571270113191
"C[C@@H](NC(=O)Cc1ccccc1OC(F)F)c1cccc(C#N)c1
",3.5795800000000004,0.858777153749,2.550435300856565
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Oc3cccc(F)c3)cnc21
",1.8531,0.580045852624,2.3040859614513693
"Oc1ccc(/C=N\n2cnnc2)cc1O
",0.5715,0.563593006856,2.7025717592332548
"Brc1ccc(/C=N\n2cncn2)cc1
",1.9228,0.7695712428839999,2.59024756505424
"Cc1cccc(NC(=O)CN2C(=O)N/C(=C\C=C\c3ccccc3)C2=O)c1
",3.08262,0.626763747791,2.3003603274723865
"O=C(OCc1cc(F)cc2c1O[C@H](c1ccsc1)OC2)C1=CN2CCS(=O)(=O)N=C2C=C1
",3.0358,0.61933198166,3.885756953783523
"COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2ccc(F)cc2Cl)C3)cc1
",4.0176,0.5166901769919999,2.4769560208312864
"COc1ccc2c(C)cc(SCC(=O)N[C@@H](C)c3ccccc3)nc2c1
",4.5213199999999985,0.623224309327,2.4840240364744943
"Cc1ccc2c(Cn3ccnc3S(C)(=O)=O)cc(=O)oc2c1C
",2.0581400000000003,0.688804627286,2.649581531215592
"CC(C)(C)C(=O)N1CCC(=NOCC(=O)NCc2cccs2)CC1
",2.4054,0.828449459885,2.6418672471587907
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1ccc([S@@](C)=O)cc1
",2.36552,0.8921318076360001,3.1151351537555305
"CC[C@@H](C)[NH+](CC)C1(C[NH3+])CCC(C(C)(C)C)CC1
",1.9067,0.769482701004,5.142689450059435
"CC[NH2+]Cc1c(C)n[nH]c1COc1cc(C)cc(C)c1
",1.99726,0.850590478025,3.3465229382485795
"c1cc2c(cc1CN1CCc3nc([C@H]4CCC[NH2+]4)ncc3C1)OCCO2
",1.2044,0.909420489104,3.7854686550575765
"Cc1ccc(C(=O)N(C2CC2)[C@H](C)c2ccc(Cl)cc2)s1
",5.07572,0.738513779117,2.7060660547467528
"Cc1csc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(Cc4ccccc4)n23)n1
",5.04236,0.328681894494,2.658133481526372
"COc1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
",3.5148,0.911234733936,1.803210280263681
"O=Cc1c(OCC(=O)NC2CC2)ccc2ccccc12
",2.3097,0.8486710534999999,1.9561052690756482
"C[C@H]([NH2+][C@@H](C)[C@@H](C)C(=O)[O-])c1cccc(Br)c1
",0.848,0.8899709774169999,4.575121954448504
"COc1cc(C[NH+](C)C[C@H]2CCN(C(C)=O)C2)ccc1OC(C)C
",1.3655,0.8271344637639999,3.822926569266194
"CNC(=O)COc1ccc(Br)c(C)c1
",1.88232,0.904133956346,1.833864796218453
"O=[N+]([O-])c1ccc(/C=C2\CCc3ccccc3[C@H]2O)cc1
",3.658,0.6566251147550001,2.777254383659221
"C[C@@H]([C@@H](C)O)n1cc(Br)cc([N+](=O)[O-])c1=O
",1.4608,0.6812467774300001,3.600513739856984
"O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)c1ccc(Cl)cc1
",0.3673,0.8843878917229999,3.1808037722655307
"COc1ccccc1CN(CCO)C(=O)NCC1(C)Cc2ccccc2C1
",3.0042,0.781487241531,2.51518789989996
"CC[C@H](NC(=O)NCc1cccc(N(C)C)[nH+]1)c1ccccc1OC
",2.5258,0.8104087475830001,3.6054998016014954
"COC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC(=O)CC1
",0.7077,0.5086831790990001,2.2337155037212937
"Cc1c(COc2ccc(CO)nc2)cccc1[N+](=O)[O-]
",2.36952,0.6683612374310001,2.2251229382485818
"COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)NCc4ccccc4)C3)CC2)cc1
",1.7743,0.797305710467,3.475842138622585
"CC(=O)NCCC[NH+](C)[C@@H]1CC[C@H](C)C1
",0.2159,0.6448243541390001,4.71471224375708
"COc1cccc(-n2ccnc(NC(=O)c3cccc(Cl)c3)c2=O)c1
",3.1468,0.7692241434489999,2.046030651127888
"CCOc1ccccc1OCCN1C(=O)[C@H](C)CN(C(=O)c2ccccc2)c2ccccc21
",4.7938,0.5024887551389999,2.6769063835239564
"COCC[NH2+]Cc1cc(=O)[nH]c([C@H]2CSCCS2)n1
",0.000800000000001,0.744766078846,4.825560685772548
"Cc1ccc(Nc2ncnc3c(-c4ccccc4)noc23)c(C)c1
",4.64524,0.569615368878,2.240833683110898
"CN(Cc1ccccc1Cl)C(=O)Cc1csc(-c2ccccn2)n1
",4.0596,0.666029884324,2.1737284561639303
"Cc1ccccc1[C@@H](CC(=O)[O-])NC(=O)C(F)(F)F
",0.85462,0.898593764391,3.1083913990592604
"CC(C)OCCC(CO)(CO)c1ccccc1
",1.7241,0.7661118840950001,2.5425140450156793
"CN(C)C(=O)CN(C)c1nc(Br)cn2ccnc12
",1.0162,0.860775079738,2.977651218770564
"CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=NC(=O)c1ccc(Cl)cc1
",4.1097199999999985,0.312464089087,2.7144226636177797
"CO[C@@H](CNc1ncccc1-c1nc(C)no1)c1ccc(F)cc1
",3.3787199999999995,0.733192038343,2.92455661069533
"Cc1csc([C@@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)n1
",2.54192,0.8932928729200001,2.9884162668272283
"CCOCCn1/c(=N/C(=O)c2ccno2)sc2ccccc21
",2.4684,0.677411959649,2.6026596552636794
"Cc1cc(C)n(-c2ccc(CNC(=O)N3CC[C@@H](C)[C@H](O)C3)cn2)n1
",1.79644,0.896342104798,3.174267039414856
"CC(=O)N(Cc1ccco1)C[C@H]1C=c2ccccc2=[NH+]C1=O
",-1.0346,0.824545720647,4.028498955578643
"COc1ccc(C(=O)Nc2c(F)cccc2F)cc1O
",2.9313,0.899717103422,1.7900229282585691
"COc1ccc(Br)cc1CNC(=O)CCl
",2.3127,0.866289010527,1.899300848635061
"Cc1cccc(NC(=O)N(CCC#N)CCC(F)(F)F)c1
",3.695,0.8761301213160001,2.3204719605131423
"C[C@H]1CN([C@@H]2CCO[C@]3(CCOC3)C2)C[C@H](C)[NH2+]1
",-0.0195,0.7364249647740001,5.5345251893055245
"Nc1ncc(Cl)cc1[C@@H](N)[C@@H]1CSCCS1
",2.1656,0.8688550166519999,4.113784058806327
"CCc1[nH+]ccn1CC[C@@H]1CCC[C@@]1(C#N)NC1CC1
",2.06918,0.866149848917,5.0297112169061124
"COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1
",1.03872,0.795201321055,3.215216779056405
"O=C([O-])c1ccc(N2C(=O)N=C([O-])/C(=C\c3cccs3)C2=O)cc1
",0.4206,0.767580012376,3.324755421670845
"C[C@H]1CC[C@@H]2SC3=NC=NC(=O)C3=C2C1
",2.1854,0.629543104604,4.544439113710927
"O=C(CCc1ncc(-c2ccc(F)cc2)o1)Oc1cccc2[nH]ncc12
",3.8952,0.421359220029,2.3861149145648763
"N#Cc1ccc([N+](=O)[O-])cc1N
",1.0486799999999998,0.3852050957230001,2.272521849869376
"N#Cc1ccc(N(C(=O)COCc2ccccc2Cl)C2CC2)cc1
",3.923880000000001,0.773562434964,2.234593663718524
"Cc1ccc(C)c(C(=O)CCC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1
",4.01912,0.659216279655,2.8580925182333883
"Cc1cccc(C[NH+](C)C[C@@H]2CCCCC2=O)n1
",1.16402,0.877178950368,4.160825851078869
"Cn1c2ccc(Br)cc2c2nnc(N/N=C/c3cccs3)nc21
",3.7865,0.416268824681,2.709165949782101
"O=C(CC1(O)CCCCC1)N1CCSC[C@@H]1c1ccccc1
",3.3884,0.910020205265,3.0168634473368847
"Cc1ccccc1NC(=O)Nc1csc2c1CCCC2
",4.57932,0.7965328602930001,2.204443912102313
"O=C(CNC(=O)c1ccc(-c2cscn2)cc1)Nc1ccc(F)cc1
",3.3177,0.724371271029,1.9717223900227958
"Cn1cc(CCC(=O)N2CCCC2)cc1C(=O)[O-]
",-0.0564,0.77321806676,2.7440954259919152
"CC1(C)CCC[C@]([NH3+])([C@@H]2CCOC3(CCCCC3)C2)C1
",3.6968,0.759424497888,4.711757607663527
"Nc1ccc(SCC(=O)N2CCNC2=O)cc1
",0.9127,0.627589580601,2.271000235686712
"CCCc1ccc([C@@H]([NH3+])C(OC)OC)cc1
",1.541,0.7519487195990001,3.3225875602537043
"CC(=O)Nc1ccc(C2=N[C@@H](NC(=O)CCc3c(C)nc(C)[nH]c3=O)SC2)cc1
",1.91364,0.672947766451,3.4727269667995597
"C[C@H]1CCCN(C(=O)CS(=O)(=O)c2nc(-c3ccccc3)cs2)C1
",2.8423,0.830621932371,2.818224110203495
"Clc1c[nH+]ccc1N1CCN(Cc2cc(-c3ccccc3)[nH]n2)CC1
",2.8664,0.777458255207,3.14979198461739
"Cn1ncc(C(N)=S)c1NC(=O)c1ccc2c(c1)OCO2
",1.0353,0.834527621376,2.397455093704659
"Cc1ccccc1OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
",2.39662,0.625819821921,1.9740980589191164
"CC(C)S(=O)(=O)CC(=O)N1CC[S@](=O)C(C)(C)C1
",0.1791,0.763305473223,3.937161306275821
"CC[C@H](C)n1c(=S)[nH]c([O-])c([C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c1=O
",1.17659,0.7556628310169999,4.546002168996639
"Cc1ccc(C(F)(F)F)cc1NC(=O)[C@H]([NH3+])CC(C)C
",2.60892,0.8766844382160001,3.11209431009778
"CCN(C)C(=O)NC1(C[NH3+])CCCCC1
",0.5925,0.7229774558130001,3.3383822745262446
"O=C(CCC(=O)N1CCN(COc2ccc(Cl)cc2)CC1)/N=C1/N=N[C@H](C(F)(F)F)S1
",3.5707,0.609599660405,3.638099612718042
"CC(C)Oc1ccc(NC(=O)NCCC(=O)N(C)C)cc1
",2.0736,0.846915502334,1.8878816771123328
"COc1ccc(OC)c(-c2cc(C(=O)N[C@H]3[C@@H]4CCO[C@@H]4C3(C)C)no2)c1
",2.9021,0.861738378594,3.6047912129884807
"Cc1cc(C(=O)N2CCS(=O)(=O)CC2)c2ccc(C)c(C)c2n1
",2.03066,0.805095755948,2.430757355391416
"C[C@H]1CN(CC(=O)Nc2cccc(Cl)c2)c2ccccc2S1
",4.2793,0.8729169486,2.5754769775566637
"Cc1cc(C(=O)N2CCN(Cc3cnc4ncccn34)CC2)c(C)o1
",1.89714,0.733473837729,2.619295466945873
"Clc1ccc(-c2cnc(C[NH+]3CCC[C@H]3CN3CCOCC3)o2)cc1
",1.8745,0.887134945179,4.106437214645031
"CN1CCN(C(=O)c2nccnc2N)c2cc(F)ccc21
",1.2945,0.8649352598540001,2.521495510914568
"COc1cccc(NC(=O)C(=O)N2C[C@@H](C)O[C@H](C)C2)c1
",1.2695,0.843251625663,2.7993245089299528
"COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3C1=O)CC2
",1.8847,0.7621349169320001,2.1213993655000536
"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)N3CCc4cc(F)ccc4C3)ccc21
",3.1132,0.6729333153129999,2.487882557543738
"O=C(CCc1cccnc1)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
",2.1203,0.811689926842,4.020151101723779
"C[C@H]1CCCN(C(=O)N[C@@H]2c3ccccc3C[C@@H]2[NH3+])C1
",1.3358,0.806160314229,3.7725559453273214
"C/[NH+]=C(\N[C@H]1C[C@@](C)(OC)C1(C)C)NC(C)(C)C
",0.2341,0.501646362888,4.867056895737534
"Cc1oc(C(=O)/N=c2/sccn2C)cc1S(=O)(=O)N(C)C
",0.97942,0.8519934221529999,2.856076587465136
"CCOC(=O)CN[C@H]1CCC[C@@H]([NH3+])C1
",-0.3078,0.634872873633,3.848315932463741
"CCC[NH+](C(C)C)[C@@H](C)C(=O)Nc1ccc(N)cc1Cl
",1.9525,0.7071152417540001,4.0215937010555285
"Cc1cc(CSc2nnc(C(F)(F)F)n2C)on1
",2.42262,0.806951419551,2.6340066347831232
"CC(=O)N1CC[C@@H](N[C@H](C(=O)NC2CC2)c2ccc(F)cc2)[C@@H](C)C1
",1.9919,0.8607764938169999,3.2715135653063303
"Cc1nc(-c2cccc(C[NH2+][C@H](C)c3cnn(C(C)C)c3)c2)n[nH]1
",2.38212,0.730814206327,3.8695279563573406
"COc1ccccc1CN(CCO)C(=O)N[C@H](C)c1ccc(C)cc1
",3.26872,0.7982349942479999,2.415670131271824
"COc1ccc([C@@H]2CCCN2C(=O)NCc2cc[nH]n2)cc1
",2.465,0.910385431676,2.9805605627214997
"O=C(Nc1cccc2c1CCCC2)c1cccc(CN2C(=O)CSC2=O)c1
",4.0131,0.839217134758,2.259343713317312
"COCCc1nc(C)c([C@@H](C)[NH2+][C@H]2CCC[C@H]3OCC[C@H]23)s1
",2.22242,0.874610484238,4.76773896758608
"Cc1noc(C)c1[C@@H](C)NC(=O)C1=Cc2cc(Cl)ccc2OC1
",3.59804,0.908979138129,3.1218608727393464
"CS(=O)(=O)CCNC(=O)N[C@H]1c2ccccc2C[C@H]1O
",-0.0115,0.7493508381990001,3.027379910317964
"C[NH+]1CCN(Cc2cccc(C(=O)C3CCCC3)c2)CC1
",1.3898,0.8555758295810001,3.123952321567101
"CC[C@H](C)N(C(=O)Cn1c([C@@H]2CC(=O)N(C)C2)nc2ccccc21)[C@@H](C)CC
",3.4076,0.720236535528,3.5245909092786025
"NC(=O)c1ccc(NC(=O)NC2CCCCCCC2)cc1
",3.0199,0.790131777148,1.7437243896629386
"COCC[C@H](C)C(=O)N1CSC[C@H]1C(=O)N1CCCC1
",1.1829,0.7744371206039999,3.2748836865417403
"CC[C@@H](C#N)OC(=O)c1sccc1C
",2.5155,0.7175533723909999,3.1208808226033997
"C=C(C)Cn1c(CCNC(=O)c2ccc(Br)cc2)nc2ccccc21
",4.3474,0.601704694055,2.0742514528613665
"N#Cc1ccc(C[NH2+][C@H]2c3ccccc3C[C@@H]2O)cc1
",1.27998,0.8880659978219999,3.8057476122711824
"Nc1cncnc1NC(c1ccccc1)c1ccccc1
",3.2603,0.754821391712,2.071686548471872
"Cc1ccnc2nc(C(=O)N3CCC[NH+](Cc4cn5cc(Cl)ccc5n4)CC3)nn12
",0.66482,0.530407971538,4.15445031320662
"C[C@@H]1[NH2+]CCC[C@@H]1C(=O)Nc1ccc(CCO)cc1
",0.5218,0.7560467241859999,3.734552732110716
"C[C@@H]1C(=O)N(Cc2ccccc2)C2=Nc3ccccc3S[C@@H]21
",3.8694,0.8163350092649999,3.300167450260135
"O=C(c1cnccn1)N(Cc1ccc2c(c1)OCO2)C1CCCC1
",2.7903,0.859404903766,2.308698892830755
"CCN(CC)C(=O)N1Cc2ccccc2NC(=O)[C@@H]1C
",2.291,0.901616546748,2.844967677499607
"CCC[NH2+][C@@H]1CCC[C@@H]1CCSc1ccc2c(c1)CCC2
",3.7996,0.735066277573,4.1441390550067885
"Cc1cc(F)c([C@@H]([NH3+])[C@@H]2CCO[C@@H]2C)cc1F
",1.98122,0.8500604098360001,4.341660349097333
"C=CCCCN(C)C(=O)Nc1ccc2oc(C(C)C)nc2c1
",4.3811,0.608996271257,2.521092083542369
"COC(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)cc([N+](=O)[O-])c1
",2.3438,0.467040425127,1.9711006581942967
"CCO[C@@H]1C[C@H]([NH3+])[C@@H]1NC(=O)c1n[nH]c(C(C)C)n1
",-0.5542,0.692377468228,4.601067807256727
"Cc1nc(-c2cc3c(s2)CCN(CCc2ccncc2)C3)cs1
",4.17582,0.685001925218,2.5259334381322045
"Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cc(F)c(N(C)C)c(F)c1
",4.17542,0.702596992444,2.3070490387610985
"CC(=O)NC[C@H]1CCC[NH+](Cc2nc3sc(C)c(C)c3c(=O)[nH]2)C1
",0.5324399999999999,0.7682914798010001,4.3555008099508825
"Cn1ncnc1CNc1cc[nH+]c2cc(Br)ccc12
",2.157,0.8074833351620001,3.5981457267413006
"O=C([O-])[C@H]1CS[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)N1
",2.3725,0.899106216068,3.270538433354904
"Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",3.06232,0.640149753041,2.2758801022037964
"O=C(c1cc(C2CC2)nc2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",4.8607,0.6026056136569999,2.783798781979227
"CCOc1cc(/C=N/NC(=O)c2ccc(C)cc2Cl)cc(Br)c1O
",4.27912,0.546409502538,2.2217509858082
"O=C([O-])C[C@H]1C(=O)NCC[NH+]1[C@H]1CCO[C@@]2(CCSC2)C1
",-2.4356,0.640016433838,6.294262851201401
"Cc1cc(Br)cc(C)c1NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",2.89894,0.856292297912,5.051253377019624
"Cc1ccc2c(c1)CCCN2C(=O)c1cnn2cccnc12
",2.63072,0.690291101311,2.3512113379559882
"COc1ccc([C@H](NC(=O)c2ccc(-n3ccnn3)cc2)C2CCOCC2)cc1
",3.1736,0.687161254706,2.8346577661962407
"O=C(CCOc1ccccc1)N1CCC[C@H](C(=O)N2CCC(O)CC2)C1
",1.6774,0.874366138786,2.5221282526907114
"COC[C@H](O)C[NH2+]C[C@@H]1COc2ccccc21
",-0.2667,0.741927222264,4.155429449442977
"O=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",3.7804,0.4064170467230001,3.173072485820706
"CSc1nc2ccccc2n1Cc1ccccc1
",3.8065,0.641272179445,1.7046427119135394
"CCn1nc(C)c(CNC(=O)N(C)[C@@H](C)c2ccc(OC)cc2)c1C
",3.4310400000000003,0.8551532071819999,2.696083718860708
"COc1ccc(NC(=O)c2ccc(OC)nn2)c(Cl)c1
",2.3995,0.937094727011,1.99619903714968
"COC(=O)C[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",0.3684,0.836345078856,3.951750009442812
"COc1ccc(CNC(=O)C2(C)CCN(C(=O)C3CC3)CC2)cc1
",2.3501,0.902342452297,2.1159510588694666
"O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCNC2=O)cc1
",0.1331,0.848186238744,2.7290316390242304
"COc1cccc(NC(=O)N2CCC[C@@H]2c2nc(-c3ccc(F)cc3F)no2)c1
",4.3924,0.6726121476960001,2.7056428765925773
"CCCCS(=O)(=O)NCC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21
",2.1245,0.788427042035,2.9298617490352505
"CC(=O)N1CCC(Nc2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1
",4.7999,0.632312714974,2.7259992554799504
"CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)[nH]c1=O
",-0.18788,0.615350842715,2.7518546094431593
"CCS(=O)(=O)N1CCN(Cc2nc(C)c(C)s2)CC1
",1.22724,0.849352286102,2.364679121039309
"C[NH2+]C[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)[O-]
",-0.5287,0.7845606785699999,3.869078112295888
"CCCC1(C[NH2+][C@@H](C)c2ccco2)CC1
",2.4843,0.763732519495,4.150407618294703
"COC(=O)CCSc1ccc2c(c1)OCCCO2
",2.5031,0.61914058225,2.186589094630968
"Cn1nc(C(=O)Nc2cccnc2)cc1NC(=O)c1ccccc1Cl
",2.9731,0.745217350149,2.099059470196144
"CCC(=O)N1CC[C@H](C(=O)NC[C@H]2CCCN(c3ncccn3)C2)C1
",1.0677,0.875132932682,3.020155665788483
"Cc1cnc([C@@H](C)NC(=O)NC2(c3ccc(Cl)cc3)CC2)s1
",4.15442,0.847217510893,3.0264841834655103
"COC(=O)c1cccc(NC(=O)NCc2ccncc2)c1C
",2.49832,0.8490491179080001,1.8700171537128119
"COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C=O)cc1
",2.4977,0.884211795845,3.5266261966631984
"COCCn1nc([C@H]2CCCN(C(=O)Cn3cccn3)C2)n(C2CC2)c1=O
",0.6288,0.722413396216,3.197673987802335
"CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])CC1
",1.72338,0.571412372735,3.0331715636332897
"O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2
",2.0094,0.63225347424,3.627389111026641
"Cc1cc(=O)[nH]c(-c2cc(Cl)nc(Oc3ccc(Cl)cc3)c2)n1
",4.23942,0.6902233488770001,2.5243987078850765
"CN1CCCc2ccc(S(=O)(=O)NCc3cccc(OCC(F)F)n3)cc21
",2.5864,0.7757058608849999,2.6481903343076567
"CN1C(=O)Cc2cc([C@@H](O)CCCCC(=O)[O-])ccc21
",0.5492,0.7843039648540001,3.2517903348422634
"O=C([O-])COCC(=O)Nc1cccc([N+](=O)[O-])c1
",-0.7002,0.551248981516,2.4381315955366567
"CC(C)N(C)C(=O)C1CCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
",3.3987,0.8481312714589999,2.2148983952058057
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C[NH2+]CCC(=O)NC(C)C
",1.95132,0.7514356922059999,3.098558678115893
"Cc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
",4.93002,0.45425720158,1.9469375813717529
"CN(C)C(=O)CN[C@@H]1CCC[C@H]1[C@@H]1CCCC[NH2+]1
",-0.0512,0.760834033454,4.588448717151898
"Cc1ccc(C(=O)NCCNc2cc(-n3ccnc3)ncn2)cc1F
",1.95172,0.673923462185,2.3946781592535658
"CCC[NH2+][C@@H]1CCN(CCOC)[C@H](C)[C@@H]1C
",0.7051,0.739140418962,4.771761260543691
"Cc1nn(C)c(C)c1CC(=O)N[C@H](C)c1nnc2n1CCCCC2
",1.7747400000000002,0.933449212944,2.9320952319702265
"Cc1cccc(C)c1OCC(=O)N1CCC(O)CC1
",1.6655400000000002,0.909542493088,1.9678930654403377
"COC(=O)c1occc1Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
",2.2812,0.401558949946,2.4917595008225977
"COC[C@H]([NH2+][C@@H]1COc2cc(OC)ccc2C1)C(C)C
",1.2331,0.862473063731,4.116086983245036
"COc1ccc(-c2nc(C[S@@](=O)C[C@@H]3CCCCO3)cs2)cc1
",3.6365,0.7763811513969999,3.2384966423101287
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(C(F)(F)F)nc2[O-])C1
",-0.0306,0.846617478511,4.554515498663004
"COc1ccc([C@@H](O)CNC(=O)Nc2cccc3cnccc23)cc1
",3.0985,0.659527719564,2.457706230172924
"CCOC(=O)[C@@H]1C[C@H](O)[C@H](C(=O)OCC)C[C@@H]1O
",-0.1394,0.704987661969,3.733285431995633
"COc1cc(C)ccc1NC(=O)c1cccc(OCc2cscn2)c1
",4.29142,0.687722632721,2.0338916207920263
"Cn1c(SCc2cccnc2)nnc1-c1cccs1
",3.2309,0.6805117093880001,2.196835207260781
"C=C(C)CN(CC)C(=O)c1cccc(-n2nc([O-])ccc2=O)c1
",1.3443,0.7892150261669999,2.8332672455013057
"CCOc1cc(NC(=O)N[C@@H]2CCCC[C@H]2CO)ccc1OC
",2.7665,0.7479487364390001,2.7579531079111166
"CCC[NH+]1CCC([NH2+]C2c3ccccc3-c3ccccc32)CC1
",1.7771,0.8653310257439999,4.08689995396931
"C[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O
",0.5144,0.561505179775,3.6747149625893023
"COc1cccc(-n2ccnc2N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1
",2.8691,0.5413288443450001,2.33338376225573
"COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1O
",3.60532,0.663168675461,1.90131579539144
"COCC/[NH+]=C(/N)NC[C@@](C)(O)c1ccsc1
",-1.4131,0.303561579095,4.4074321732181785
"Cc1ccccc1[C@H](C#N)NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
",3.0836,0.547157176422,2.8233037291136562
"CCC(=O)NC(=S)Nc1cccc(F)c1
",2.0487,0.761734230622,1.850001786721366
"CC1(C)CCSC[C@@]1(C[NH3+])NCc1cccs1
",1.9815,0.883553668919,4.320835037375299
"O=C(N/N=C/c1ccc(F)cc1)c1ccc(NC(=O)c2ccccc2Cl)cc1
",4.4953,0.471602344331,1.8223715831242016
"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCCCC2)cc1
",2.2256,0.849741010729,2.399873849810353
"C[C@H]1C[C@@H]([NH3+])CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
",0.2803,0.618390125858,3.915429784960113
"Cc1cc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)c(C(C)C)cc1O
",5.0716199999999985,0.33666221920100003,2.407170904427208
"C[C@@H]1CCC[C@@](O)([C@]2(C[NH3+])CCOC2)CC1
",0.9663,0.701866520729,4.62696384795628
"COc1ccc2c(c1)OC[C@@H](C(=O)N1CCC[C@@H]1CN1CCOCC1)C2
",1.5695,0.8232441723180001,3.110032198427728
"CN(C)C(=O)CCCc1nc2ccccc2s1
",2.7072,0.829375348903,2.0154031203020946
"CCCN(CCC)C(=O)Oc1ccc2ccccc2c1
",4.4606,0.768363292464,1.9186113419501412
"CCCCOC(=O)c1ccc(N2C[C@H](C(=O)[O-])CC2=O)cc1
",0.7463,0.58109006455,2.7944703120909846
"CCOC(=O)[C@@H](Nc1ccc(C)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O
",3.43012,0.648330452921,3.5256837198366333
"C[C@H]1CC[C@H](c2noc([C@@H]3CC[C@H](C[NH3+])O3)n2)C1
",1.4352,0.8917009297509999,4.543519751522259
"Cc1csc(=O)n1CCC(=O)NCCc1c[nH]c2ccc(Cl)cc12
",3.10192,0.69735154958,2.3669323515013296
"CC[C@H](C)n1nccc1NC(=O)c1cccnc1
",2.5014,0.897420694367,2.6559347865040337
"[NH3+]C[C@@H](c1ccccc1F)[NH+]1CCCCC1
",0.1775,0.7525677091290001,4.701798703458327
"CCOc1ccc2cc(C(=O)Nc3ccc(C(C)=O)cc3)c(=O)oc2c1
",3.6466,0.545331749365,1.9523342312971703
"C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)Nc1ccccc1F
",1.6208,0.713180730771,3.6606786695952516
"Cc1ccc(O[C@H](C)CNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1
",2.52022,0.826213787527,2.9444021623187435
"CCOCC[NH+](C)CCn1nc2ccccn2c1=O
",-0.9528,0.689164150363,4.030421245213107
"COc1cccc(CN(C)C(=O)c2sccc2S(=O)(=O)N2CCOCC2)c1OC
",2.0584,0.658195904758,2.4111982548545594
"CN1C(=O)C[C@H](NC(=O)c2nnc3ccccc3c2[O-])[C@@H]1c1ccc(Cl)cc1
",2.0586,0.734780626169,3.6089316188704137
"CC(C)OC(=O)[C@H]1[C@H]2C=C[C@]3(CN([C@@H](C)c4ccc(Br)cc4)C(=O)[C@H]13)O2
",3.2437,0.545731536936,5.035879105910675
"CC(C)(CNC(=O)c1ccc(O)c(Cl)c1)N1CCS(=O)CC1
",1.6183,0.877993413717,2.7589872033406024
"CCN(C(=O)CCc1nc(C(C)(C)C)no1)[C@H]1CCS(=O)(=O)C1
",1.3353,0.809471599724,3.11156244687086
"Cc1cc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)ccc1NC(=O)c1ccccc1
",5.68092,0.430679651791,1.9930828239469809
"[NH3+][C@H]1CCCCC[C@H]1C(=O)NCc1nc[nH]n1
",-0.3883,0.648573101924,4.3964796849217835
"CCn1c(SCC(N)=O)nnc1[C@H](C)Oc1ccc(F)cc1
",2.1545,0.791847372352,2.6245099085600887
"O=C(Cn1cnc2ccccc2c1=O)Nc1nc(-c2ccc(Cl)s2)cs1
",3.8736,0.543587647087,2.269684258694429
"O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)C(=O)NC1CC1
",-0.1229,0.728377117218,2.271288379033786
"C[C@@H]1C[C@H](Sc2nnc(N3CCCC3)n2Cc2ccco2)C(=O)O1
",2.3157,0.7688663270300001,3.4389134423930665
"CCOc1ccccc1CN1CCOc2c(O)cc(-c3ccccn3)cc2C1
",4.2475,0.692389938364,2.3223968504787984
"CCOCCN(C)S(=O)(=O)c1cccc(-n2cnnn2)c1
",0.3193,0.699740268943,2.399076736468676
"CCn1c(=O)c(N2CCC(C(=O)N3CCCC3)CC2)c(C)n(-c2ccccc2)c1=O
",2.16632,0.777373802157,2.356857743145431
"Cc1cc(C)cc(NC(=O)[C@@H]2CSc3ncc(C)c(=O)n3C2)c1
",2.52916,0.858722611392,3.1478505362008846
"C[C@H](NC1=[NH+]CCCCC1)C(=O)N(C)C
",-0.8942,0.653486601878,4.260317615614458
"O=C(NNC(=O)c1ccc(COc2ccc(Cl)cc2)cc1)NC1CC1
",3.0254,0.709975317139,1.853651019491917
"Cc1nonc1CC(=O)N1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1
",3.51162,0.607705100633,3.0638464585218976
"C[C@]1(CNc2cc[nH+]c3cc(Cl)ccc23)CCCO1
",3.2883,0.918418756713,4.25705774870961
"COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
",5.2671,0.568337254264,3.1715986594691414
"Cc1n[nH]c(C(=O)N(C)[C@@H]2CCCc3ccccc32)n1
",2.2627200000000003,0.912093265802,3.1641945748128206
"CC1(C(=O)NCc2ccccc2)CC[NH2+]CC1
",0.6663,0.805743992917,3.1852000198311377
"CCC[C@@](C)(CO)NC(=O)NC1CC[NH+]([C@@H](C)c2ccccc2)CC1
",1.6452,0.6103815651910001,4.2510151712829884
"CC(=O)c1ccccc1C(=O)Nc1ccc(SC(F)F)cc1
",4.4562,0.625015242232,1.950260557691172
"[NH3+]C/C(=C/F)CCc1ccc(F)cc1
",1.8536,0.769392473919,3.0546391655737946
"Cc1c(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)cnn1C(C)C
",3.82492,0.867756620342,3.4238679567583814
"CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3cccc(CN4CCCC4=O)c3)cc2C1
",5.2738,0.719437841012,2.8699073920653486
"CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1C)c1c(C)cccc12
",3.27434,0.6717943383220001,3.663237321016101
"O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
",4.088,0.204425861487,2.4161510812247755
"CCOc1ccccc1CCC(=O)N1CCC[C@H]1c1cccc(OC)c1
",4.3902,0.709417201552,2.4013011757676352
"O=C(NCc1cc[nH]n1)NC[C@H]1CCCO1
",0.3879,0.7069057071279999,3.2861850978225187
"CCOc1ccc(OC)cc1NC(=O)NC[C@](C)(O)c1ccc(F)cc1
",3.2622,0.6946804718490001,2.5604364065368657
"CC[NH+](CC)[C@](C)(CC)[C@@H](N)Cc1ccccc1C
",1.95822,0.778135462836,4.1604756582042315
"C=CCOCC1CCN(C(=O)Nc2cccc(Cl)c2)CC1
",3.7865,0.644097608449,2.147912081970631
"COC(=O)c1cccc(C)c1[N-]S(=O)(=O)c1cc(F)ccc1C
",3.62324,0.7786683244679999,2.9489871675147765
"Cc1ccc([C@@H]2C[C@@H](C)CC[NH+]2Cc2ncc(C)o2)o1
",2.44054,0.935131620298,4.9049259858131515
"O=C(NC1=NCCS1)c1ccc(F)cc1Br
",2.4208,0.8654760563349999,2.4219023215021793
"COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)c2cc1OC
",3.2529,0.421915333674,2.380335748293461
"O=C(Cc1csc(-c2cccc(F)c2)n1)NCCCC(=O)N1Cc2ccccc2C1
",3.9305,0.566239149283,2.3019286746480048
"CC(C)(C)c1ccc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1
",3.6292,0.904275540432,2.490849648374441
"O=C([O-])COc1ccccc1/C=N/N1[C@H]([C@@H]2C=C(c3ccccc3)N=N2)N=N[C@@H]1S
",2.332,0.5463858344479999,4.673354975637915
"CC[S@](=O)c1ccccc1C(=O)OCc1csc(NC(C)=O)n1
",2.5860000000000003,0.805766846936,2.878248613123961
"CCN(CC(=O)NC(C)C)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",2.5669,0.7393818429889999,4.163458083914389
"O=C1CN(C(=O)NCCn2cccc2)CCN1
",-0.3705,0.7791533321070001,2.540280082625486
"Cc1ccc(S(=O)(=O)CC(=O)c2ccc[nH]2)c(C)c1
",2.2881400000000003,0.873407317209,2.416722020447596
"[NH3+][C@@H](C1CCCCC1)[C@@H]1CCOC2(CCCCC2)C1
",3.3067,0.8033960778470001,4.359084466033739
"Cc1ccc(C[NH+](C)C)cc1NC(=O)C(=O)N(C)CC[C@H](C)O
",-0.19268,0.65637485713,3.750806273905803
"CC/[NH+]=C(/NC[C@@H](C)c1ccc(F)cc1F)NC1CCN(C(N)=O)CC1
",0.2471,0.454745685135,3.7035460219214813
"NC(=O)[C@@]1([NH3+])CCC[C@H]1CCN1CCO[C@@H]2CCC[C@H]21
",-0.1041,0.7781399159710001,4.5563252750793675
"CCCNC(=O)CN(C)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
",3.8516,0.8147366259890001,2.1868460907033054
"COCC1CCN(C(=O)[C@H]2Cc3[nH+]c[nH]c3CN2)CC1
",-0.2719,0.827306400473,4.192919662066764
"O=C(NCCC(F)(F)F)N[C@@H]1CCc2c(Br)cccc21
",3.688,0.833495092471,2.9076404047723354
"CCC1CCC(C[NH3+])(N(C)Cc2cccc(O)c2)CC1
",2.4049,0.868312773874,3.080127883303525
"CO[C@@H]1CCCN(C(=O)NCc2cnn(C)c2)C1
",0.7405,0.8775381068189999,2.760090442612631
"Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc43)c2)c1
",4.13782,0.676158447439,2.046955165423663
"Cc1nc(C[S@](=O)CC(=O)N2CCC[C@H]3CCCC[C@@H]32)sc1C
",3.18984,0.821988469426,3.7680240213214264
"C[C@H](NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21)c1ccc(Cl)s1
",3.3928,0.886338714796,3.0282519006512274
"CC(C)=CCSc1ccccc1C(=O)N(C)C[C@H](O)C1CC1
",3.5878,0.6013284330449999,3.0799456588753467
"CCOC(=O)C(C)(C)[NH+](C)Cc1cc(C)ccc1O
",1.05702,0.794147933626,3.716664014443877
"CCNC(=O)N1CCc2ccc(NC(=O)C[NH+]3CCC[C@@H]3C)cc21
",0.7843,0.776021581474,4.127196848986474
"COc1cccc([C@H](CO)NC(=O)c2cnn(-c3ccccc3C)c2C)c1
",2.9611400000000003,0.697412268973,2.5733259963201327
"Cc1cc(NC(=O)[C@@H]2CN(C)CCO2)ccc1N1CCSCC1
",1.81732,0.919080772259,2.9589617250120734
"CCc1ccc(S(=O)(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
",2.3603400000000003,0.816482061634,2.0898701372755437
"CN(C)c1ccc(CNc2cc(C(=O)[O-])[nH]n2)cc1
",0.4513,0.8311969381800001,2.6972509754548497
"CCc1ncc(CN(C)C(=O)NC[C@@H]2CCN(c3cccc(OC)c3)C2)s1
",3.382,0.774620453494,2.94541864314699
"CN(C(=O)CN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1
",1.3684,0.724193983846,2.868978714229174
"CC[NH+]1CCOC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2
",-0.3834,0.7664034122419999,4.068389482305953
"Cc1ccccc1C(=O)Nc1ccc(I)cc1C(=O)Nc1ccccn1
",4.499219999999998,0.542586419393,1.9774864541206243
"Cc1cccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1C
",4.7941400000000005,0.396796348579,2.321044534135943
"O=C1C[C@@H](C(=O)OCCOc2ccccc2F)c2ccccc2N1
",2.8737,0.6713756915800001,2.613080356514727
"C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",0.2483,0.504783399228,3.416630234957576
"Cc1ccccc1NC(=O)C[C@H](C)NC[C@@H]1CN(C2CC2)CCO1
",2.16492,0.8065816975669999,2.9939095186697315
"C[C@H](NC(=O)CN(C)S(=O)(=O)c1cccnc1)c1cccs1
",1.641,0.8749306334450001,2.6781830485348674
"C[C@@H](CNC(=O)Cc1c[nH]c2ccccc12)c1cccs1
",3.6918,0.720661045282,2.6270236144284507
"COc1ccc(-c2nnc(SCc3cn4cc(Cl)ccc4n3)n2C[C@@H]2CCCO2)cc1
",4.7261,0.358700157261,2.9686196232115285
"Nc1nc(SCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n[nH]1
",3.3944,0.447465652102,2.2779108659818785
"C[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCN(c2nccs2)CC1
",1.0143,0.889188547633,3.7654120746624233
"CCC1(CNC(=O)c2cccc3c2OCO3)CCC1
",2.7254,0.901732336429,2.4126848409604147
"CC(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)nn1C
",3.4431,0.711332257889,2.2601209011092767
"Cc1ccc(C(=O)CSc2nnc3ccc(-c4ccco4)nn23)cc1
",3.66772,0.392966480038,2.3094345870723227
"CCOC(=O)Cc1csc(-c2ccncc2)n1
",2.3107,0.780228742236,2.061593112452801
"COc1cc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)c(OC)cc1Cl
",3.1143,0.7407010908830001,2.5166680725870267
"COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)cc1
",2.80382,0.493667842531,2.4143904828862173
"O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(-n2cccc2)cc1
",2.9699,0.583861934823,2.2061129825383894
"CC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1
",2.231,0.694391495629,3.6591224354694503
"COC(=O)c1nc(NC(=O)c2ccc(F)cc2)n[nH]1
",0.9827,0.816857584084,2.1733125139163896
"Cc1ccc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2c1C
",4.5784400000000005,0.420000817507,2.2967505297425266
"CCc1ccc(-c2nc(C)c(C(=O)Nc3nonc3C)s2)cc1
",3.62464,0.7703982020479999,2.3498690037430645
"COC[C@@H](C)Nc1cccc(F)c1C(N)=S
",1.9067,0.778968040834,2.7432361616523053
"Cn1cc(C2CC[NH+](Cc3ccc(F)cc3OC(F)(F)F)CC2)cn1
",2.4203,0.8515897218199999,3.7369907966162033
"O=C1NC2(CCCCC2)C(=O)N1CN1CCCC[C@@H]1c1nc2ccccc2s1
",4.0355,0.76422793394,3.412503179934776
"C[C@@H](CCO)S[C@H](C)C(=O)c1ccc(F)c(F)c1
",3.0401,0.801032592471,3.1502140863729866
"CN(C)C(=O)c1ccc(CNC(=O)NC(C2CC2)C2CC2)cc1
",2.3762,0.8470026245379999,2.188660652094713
"Cc1ccc(NCc2noc(C(C)C)n2)c(OCC(=O)N(C)C)c1
",2.58052,0.8371737649500001,2.4432642725214877
"CC1CCC(Cn2nnnc2N)CC1
",1.0816,0.7764962860179999,2.5819340472306003
"COc1ccc(Cl)cc1C(=O)/C=C/c1cccc(OC)c1OC
",4.2619,0.561560019115,1.99612703258922
"N#Cc1ccncc1N1CCC(Nc2ccc(F)cc2)CC1
",3.17328,0.931402459435,2.2647810494944487
"CCc1[nH+]c(C)cn1Cc1nc(-c2ccc3c(c2)OCO3)no1
",2.00002,0.739844830041,3.3211287511598258
"CCc1nc2sc([C@H](c3ccccc3Cl)[NH+]3CCC(C(=O)OC)CC3)c(O)n2n1
",2.2695,0.601949001031,4.1076927579190095
"CCCNC(=O)c1cc(=O)[nH]c2c(C)cccc12
",1.97632,0.871429273323,2.0006815798380693
"CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)N[C@@H]1C[C@H](C)CC(C)(C)C1
",3.7346,0.788858373275,3.9039060538375896
"C[NH+]1CCC[C@@H](N2CCC(=O)CC2=O)C1
",-1.145,0.586549302151,4.849148262701472
"CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)NC[C@H]2CCCO2)cc1
",2.7944,0.8724508845100001,3.0816104469996315
"CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccco2)CC1
",1.0433,0.792183745159,3.161274603808775
"Cc1noc(C)c1C(=O)Nc1ccccc1N1CCc2ccccc21
",4.23794,0.747461363511,2.135022390022796
"COc1ccc(N2C[C@@H](C(=O)N3CCCSC[C@@H]3C[NH+](C)C)CC2=O)cc1
",0.5267,0.809950259825,3.8294387922595785
"COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)c(OC)c1
",3.2997,0.569220554163,2.2619247505810542
"Clc1ccc([C@@H](Cl)[C@H]2COCCO2)c2ccccc12
",4.1885,0.743451164085,3.1652965549545384
"COCCn1c(C)cc(/C=C(/C#N)C(N)=O)c1C
",1.14362,0.633478706443,2.5073077336842218
"CCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1nc2ccccc2s1
",4.96382,0.468779362496,3.230760658034208
"CC(C)n1nccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C
",2.2294,0.8648230223639999,2.4835044894636606
"O=[N+]([O-])c1ccc2c(c1)c(Br)nn2[N+](=O)[O-]
",1.7468,0.6223346734390001,3.1225245039708724
"CCCOC(=O)[C@H](C)Sc1nc([O-])c(C#N)c(-c2ccc(Cl)cc2)n1
",3.17608,0.427099315048,3.2720900930491785
"Cc1ccc2c(c1)c1c3n2CCN(C(=O)C2CC2)[C@@H]3CCC1
",3.57932,0.769549755763,2.8603495050291934
"O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1F
",3.0909,0.48210098405,1.7503037074793504
"COCc1cc(C(=O)NNc2nc(-c3ccccc3)no2)no1
",1.6279,0.665033014781,2.4792619314124096
"C[C@@H](NC(=O)c1cc(S(C)(=O)=O)ccc1Cl)[C@@H]1CCCO1
",2.0408,0.920329759133,2.8898479488294333
"Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCCO4)c12
",4.62982,0.492006124874,2.3626227845795587
"Nc1ccc(-c2nc3c(Cl)cccc3s2)c(Br)c1
",4.9614,0.609366884896,2.278118593412728
"CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1
",4.3012,0.670073944531,4.371599616632932
"COc1ccc(C(=O)C(=O)Nc2ccnc(-c3ccccc3)n2)cc1
",2.9736,0.567697303578,1.97663200540741
"C[C@H](CCCO)Nc1ccc(C#N)c(N)c1
",1.71338,0.663504960818,2.8766721756383187
"COc1ccccc1[C@@H](NC(=O)/C=C/c1cnn(C)c1C)c1ccccn1
",3.05112,0.676629660113,2.913536525264872
"CNC(=O)c1cccc(NC2CC[NH+]([C@@H](C)c3ccccc3)CC2)n1
",1.6616,0.782925837111,3.7323889224806166
"O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
",4.0961,0.619458620603,2.7857798448733746
"O=C(C[NH+]1CCc2sccc2C1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
",0.6474,0.8455630754600001,4.4165979734807905
"C[C@H]1CCC[C@H](NC(=O)CSCCn2c(=O)oc3cccnc32)[C@@H]1C
",2.6636,0.79555927133,3.5409756878745138
"CC1CCC(NC(=O)NNC(=O)Cc2ccc(Cl)cc2)CC1
",2.7916,0.743949502879,2.039290850983283
"CSC[C@@H](C)C(=O)NCc1sc(-c2ccccc2)nc1C
",3.73382,0.856262219896,2.7741589468925985
"CC[C@@H]([NH2+][C@H](C)c1ccc(S(=O)(=O)CC)cc1)c1c(C)noc1C
",2.8607400000000003,0.825765203866,3.9903824702882487
"CCc1c(C)nc(SCc2nc(-c3cccc(Cl)c3)no2)[nH]c1=O
",3.63642,0.536290325843,2.51035610715744
"COc1ccc(C([NH2+]Cc2ccncc2)c2ccc(OC)cc2)cc1
",2.9518,0.7153208342540001,2.742775577588654
"Cc1n[nH]c(=O)c(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)c1C
",-2.38416,0.5902803713229999,3.679323585067285
"O=C(NC[C@@H](C(=O)N1CCOCC1)c1ccccc1)Nc1ccccc1
",2.4507,0.867006908204,2.401097540140104
"O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1
",4.505,0.563099663061,2.2510781304183616
"COc1ncnc2c1nc(N)n2-c1cccc(Cl)c1F
",2.1988,0.7856571453669999,2.6574567294573725
"COC[C@@H](C)[NH2+][C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1
",-0.1307,0.714557322994,5.793542160842705
"CSc1ccc(OC(=O)CCNC(=O)c2ccccc2C)cc1
",3.44242,0.490456010833,1.8814578794827101
"O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1ccc(F)cc1
",2.7136,0.338006590683,2.462889803089181
"CN(C(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1)C1CCCCC1
",4.4704,0.743638789417,2.101476391588568
"C[C@@H]1CCCCN1c1nc[nH+]c(Nc2cccnc2)c1N
",1.9953,0.905752463622,3.872877838892512
"CCCc1nnc([S-])n1CC(=O)N[C@H](C)c1nc2ccccc2[nH]1
",1.8901,0.671523623063,3.3401487708369797
"C=CCO[C@H](C)C(=O)Oc1cccc(-n2cccn2)c1
",2.3688,0.460362193781,2.8887289877682854
"Cc1[nH]ncc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
",2.95212,0.938429366,2.128009071472471
"Cc1ccc2ncc(C(=O)Nc3cnn(CC(=O)NC4CCCC4)c3)n2c1
",2.15032,0.7260109996170001,2.5050774411279626
"Cc1cc(C(=O)C(=O)Nc2nccs2)c(C)n1-c1cccc(Cl)c1
",4.0254400000000015,0.544513530527,2.321254388375781
"Cc1cc2oc(=O)cc(COC(=O)CSCc3c(C)noc3C)c2cc1C
",3.99128,0.450618933028,2.5640447310687904
"COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(C)cc3)n2)cc1OC
",4.16942,0.4655097502660001,2.2293386214934934
"O=S(=O)(NC[C@@](O)(Cc1ccccc1)c1cccs1)c1cccc2ccccc12
",4.3101,0.446218369903,2.852967442990036
"O=C(Nc1nnn[n-]1)c1cc(Cl)c2c(c1)OCCCO2
",0.8958,0.891007858389,3.4741911269564234
"C[C@@H](C(=O)NC(=O)NCCc1cccs1)N1CCSC(C)(C)C1
",2.3323,0.852027030975,3.2191452477393465
"Cn1ccnc1[C@](O)(CCNC(=O)N1CCCC1(C)C)C(F)(F)F
",2.1441,0.8789687678970001,3.4709466922170686
"Cc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCCC4)cc3n3c(=O)[nH]nc23)cc1
",2.75672,0.515927406507,2.4611313076133268
"O=C(NCc1cccnc1-n1cncn1)C1=Cc2cc(Cl)ccc2OC1
",2.4079,0.765510187049,2.6049825259009083
"NC(=O)COc1ccc(-c2ccccc2)cc1Br
",2.9802,0.934484500979,1.6815475526887482
"Cc1nc(C)c(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)s1
",2.05214,0.893204295273,2.387019299601052
"O=C1c2cccnc2[C@H](Nc2ccc(F)c([N+](=O)[O-])c2)N1Cc1ccccc1
",3.8956,0.519758626254,2.818752923274328
"Cc1ccc(C)c(C(=O)CCC(=O)NC2CCC([NH+]3CCCCC3)CC2)c1
",2.76254,0.7514892623810001,3.3712182695303285
"CN(CC1CCCC1)C(=O)Nc1ccc(F)c(C(N)=O)c1
",2.5785,0.892762647976,2.071047068708032
"CNC(=O)[C@H]1CN(C(=O)c2ccsc2)c2ccccc2O1
",1.9019,0.927179445188,2.798669768274605
"C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",1.3379,0.672455148625,3.9042314762865953
"C[NH+](C)C(C)(C)COc1ccc(Cl)c(CO)n1
",0.5292,0.827085723593,3.6255927356867086
"COC[C@@H](C)CN1C[C@H](C)C(=O)NC1=O
",0.4568,0.754526871248,3.584476009954217
"Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N[C@H](C)CCc1ccccc1
",4.48632,0.647189436765,2.317702312109608
"O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)Nc1ccc(Cn2cncn2)cc1
",0.8432,0.817628107421,4.5407607712330655
"O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1F
",2.5028,0.777308255372,2.075889074743664
"C[C@H]1C[C@@H]1[C@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccccc1
",1.7485,0.767033798938,4.426429485043494
"O=C(c1ccc2c(c1)OCCO2)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1
",1.3398,0.8527292239040001,2.653294599071669
"COc1cc(CN2CCN(Cc3nc(C)c(C)s3)CC2)cc(OC)c1
",3.09494,0.780526592005,2.214957628375993
"CCn1cc(NC(=O)C(=O)NC[C@]2(O)CCCc3ccccc32)ccc1=O
",1.147,0.712880015837,3.040338546927422
"C[C@@H]1CN(C2CCN(Cc3coc4ccccc34)CC2)CCO1
",3.1179,0.858944389382,2.8069928438931937
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1ccc2c(c1)COCO2
",2.1092,0.627049712784,2.264652711413735
"CCOc1ccc(CNCCN2CCOCC2)cc1
",1.5071,0.764205057756,1.7822764160519906
"CCC[NH2+][C@@H](CSc1ccncc1)c1ccccc1C
",3.19682,0.780758161569,3.651573242968621
"O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1cncn1-c1ccccc1
",2.149,0.669424701136,2.2584130996652654
"CC[C@@H]1CCC[C@@H]([C@](C)(O)C2(C)CC2)C1
",3.7539,0.7298839038699999,3.9191738760272496
"COc1ccc(-c2nc3nc4c(c([O-])n3n2)CCC4)cc1
",1.3622,0.716348210407,2.7335044022732795
"Cc1ccc([C@@H](NC(=O)CSc2cc(C#N)ccn2)C2CC2)cc1
",3.6213,0.7966863346709999,2.7893345174433133
"COCCC[NH+]1CC[C@@H](CNc2nnc(C)o2)C1
",-0.26878,0.679336336291,4.8249312461363
"COc1ccc([C@H](O)CNc2cncc(-n3nc(C)cc3C)n2)cc1OC
",2.44184,0.660234789469,2.9274960368059624
"O=C1CCN(c2ccccc2)c2ccc(F)cc2N1
",3.306,0.833738141366,1.9999471253427004
"CN(C(=O)NC[C@@H]1CCCO1)[C@@H](c1ccccc1)c1ccc(F)cc1
",3.7355,0.8735538373980001,2.8798672042500204
"COC(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)cc1
",4.32516,0.356337677385,2.4077525099684447
"COc1ccc([C@@H]2Nc3cc(F)ccc3N2C2CCN(C(=O)[C@H]3N=NC4=C3CCC4)CC2)cc1OC
",5.037,0.608242889598,3.896054734341416
"CC(C)c1cc(N2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)nc(C(C)C)[nH+]1
",3.1222,0.820905058822,4.3335243036908855
"Cc1ccc2ncnc(Sc3nnc(-c4ccncc4)n3C)c2c1
",3.27992,0.526553217416,2.405233023770238
"C[C@@H]1CCCN(C(=O)N[C@@H](CCCO)c2ccccc2)CC1
",3.3318,0.860490447711,2.738735204381016
"CC[C@@H](NC(=O)Cn1nnnc1C[NH+]1CCCCCC1)c1ccnn1C
",-0.3670000000000001,0.7274533522069999,4.221055021921481
"C[C@H](NC(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C)c1ccc(Cl)cc1
",1.5709,0.929236817725,3.5846675760360687
"C[C@H]1OCC[C@H]1c1nc(-c2cnn(C)c2)no1
",1.3625,0.793039196847,3.586069951797766
"Cc1cnc(N[C@H]2CCN(CC(F)(F)F)C2=O)c([N+](=O)[O-])c1
",1.87332,0.6804522865549999,3.207904654964004
"O=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccccc3O)s2)cc1
",4.1745,0.425369556929,2.5100006121346734
"C[C@@H](C(=O)Nc1cccc2ncccc12)[NH+](C)Cc1c(F)cccc1Cl
",3.0692,0.714114107687,3.5920953785064818
"CCc1ncc(CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)s1
",0.4987,0.737771601844,2.4705036184696567
"Cc1nnc2n1CCC[C@H]2NC(=O)C1C[C@H](C)O[C@H](C)C1
",1.74122,0.908054775025,3.8916083461229802
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)Cc1c(C)noc1C
",2.0299400000000003,0.907069255153,3.7015481707589513
"Cc1ccc(-c2cc(C(=O)NC3CC3)nn2C)cc1
",2.28772,0.915981071436,1.9913871147872173
"COc1cc(/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)ccc1OCCC(C)C
",2.89948,0.439073309119,3.1960425778559403
"Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2cccc3cccnc23)c1
",5.07262,0.671663945335,2.494534246368266
"N#CC1(C(=O)N2CCN3CCCC[C@H]3C2)CCCCCC1
",2.54728,0.6956704010629999,2.957874055790368
"CNC(=O)c1ccc(NC(=O)N2CCCCC[C@H]2CC(C)C)cc1Cl
",4.5222,0.787324391089,2.6387509626143952
"Cc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc(C)c1OC(F)F
",3.10702,0.624013212593,3.06545330375152
"CC[NH2+]CCc1cn(Cc2cc(C)ccc2OC)cn1
",1.37422,0.783436072849,3.2420170099663372
"C[C@@H]1CN(c2ccc(CNC(=O)c3ccc4cc[nH]c4c3)c[nH+]2)CCO1
",2.1371,0.759182216491,3.659855030018648
"Cc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)c(C)c1
",0.30754000000000004,0.848451931786,3.298309887530377
"CSc1ccc(CN(C)C(=O)C[NH+]2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1
",1.99382,0.687431234455,3.4681482085623667
"c1ccc(-n2ncc3c2ncn2c(Cc4cccc5ccccc45)nnc32)cc1
",4.2072,0.445832116902,2.3754129321313044
"Cc1cc(N2CC[NH+](C)CC2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12
",2.1316200000000003,0.6944914078769999,3.8500476833377215
"O=C1CCCN1[C@@H]1CCC[NH+](C2CCC(c3ccc(O)cc3)CC2)C1
",2.0881,0.886355077689,4.1879811926588735
"CC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)s1)C1CC1
",3.3118,0.603784943993,2.833030561276603
"Cc1cc(C)n(-c2ccc(N3CCN(c4ccc(F)cn4)CC3)nn2)n1
",2.13984,0.721480212905,2.381491027925198
"C[NH+]1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1
",0.4023,0.863999526805,4.32188290427316
"O=C(CCc1ccccc1)N1CCCN(C(=O)c2csnn2)CC1
",1.8454,0.854476316612,2.16017192486914
"CCN(C[C@H](C)C(=O)[O-])c1ccc(C(=O)NC)n[nH+]1
",-1.5324,0.712973076111,4.543857896796816
"COc1ccc(OC)c(CN2CCN(C(=O)c3cc(C)no3)CC2)c1
",1.95822,0.829715940125,2.1063257757216043
"C[C@]1(c2noc([C@@H]3CC[C@@H]4CCCC[C@@H]4[NH2+]3)n2)CCCO1
",2.0523,0.909972468529,5.0721601524904765
"CCOC(=O)[C@@](NC(=O)Nc1cc(C)on1)(c1ccccc1)C(F)(F)F
",3.12542,0.777585340502,3.024483589635456
"O=C(c1cc2ccccn2n1)N1CCN(c2ccc(F)cc2)CC1
",2.4358,0.726742967108,2.190708628165842
"COc1ccc(C)cc1-n1nnc(-c2nc(-c3ccccc3F)no2)c1C
",3.74884,0.53209035213,2.3653976901097504
"COc1ccc(Cc2nnc(C(=O)N3CCOCC3)o2)cc1OC
",1.15,0.821186651138,2.26479601469236
"C[C@H](c1ccccc1)/[N+]([O-])=C/c1ccccc1
",3.377,0.333611654024,2.72485411115866
"Cc1nc(-c2ccco2)ccc1C(=O)N1CC[C@H](C)C[C@H]1C
",3.91062,0.816149223583,3.090301422034329
"Cn1c(Cn2cccn2)nnc1[C@@H]1CCCN(Cc2cccnc2)C1
",1.8345,0.715430524551,2.9600794630211578
"C/C(=N/NC(=O)COc1ccc(F)cc1)c1ccc(O)cc1
",2.4505,0.657827009706,1.8732308013554932
"COc1ccc(CCCC(=O)N2C[C@@H](C(N)=O)CC[C@H]2C)cc1F
",2.2694,0.8677473652519999,2.916165030804656
"CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(C(=O)c2cccs2)CC1
",4.5162,0.777158213942,2.287621913255027
"CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C#N)c1C
",5.2706,0.553313301547,2.3595844677395856
"COC(=O)c1ccccc1NC(=O)c1cc(Cl)cn(Cc2ccc(Cl)cc2)c1=O
",4.2423,0.588729900149,2.061138425794729
"CNc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-]
",3.4208800000000004,0.351723531017,2.7256960219214807
"Cn1c(=O)cc(C(=O)N2CCO[C@H](c3ccccc3)C2)c2ccccc21
",2.7522,0.7116608751189999,2.584923329613789
"C[NH+]1CCc2ccccc2[C@H]1CC(=O)Nc1c(Cl)cccc1Cl
",3.1341,0.864541202374,3.8002276641241366
"CN(Cc1ccc(C(=O)NC2CC2)cc1)c1cccc(F)c1C#N
",3.22598,0.90464554961,2.128065410189789
"CCCc1nc(C(=O)N[C@@]2(CO)CCC[C@@H](C)C2)n[nH]1
",1.4282,0.7684285150519999,3.666391104124156
"CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(-n2cnnc2)c1
",4.41514,0.6326053564399999,2.8260593984447286
"CN(Cc1cccc(Cl)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
",4.0934,0.705887979562,2.5823116382191618
"CN(CCCC(=O)[O-])C(=O)c1ccc2c(c1)NC(=O)CS2
",0.3329,0.865897139263,2.8882375196364123
"Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
",3.95632,0.454010520144,1.838842699299004
"O=C(CCc1cccc(F)c1)Nc1ccc2c(c1)CC(=O)N2
",2.8916,0.904181768928,1.9900815989450005
"Cc1cc(C)cc(C2(C(=O)[O-])CCOCC2)c1
",1.10154,0.778372970114,2.8696662545083136
"C[C@H]1CN(C(=O)c2cncc(Br)c2)c2ccccc21
",3.608,0.7845031094939999,2.7331007323925953
"CSCC(=O)NNC(=O)c1ccc(-n2cccc2)nc1
",0.9963,0.8352726704699999,2.3755854310189672
"CC(C)(C)SCCCBr
",3.3031,0.500561972567,2.9215015858208737
"CCC1=NN2C(=N)/C(=C\c3ccc(OC(C)=O)cc3)C(=O)N=C2S1
",2.64107,0.515699472079,2.7384100714986293
"CC(C)(C)OC(=O)NNC1CC[NH+](Cc2ccccc2)CC1
",1.2632,0.742858241409,3.554064548253754
"CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
",2.0974,0.47880870843,2.573647999260059
"O=C(NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1)c1nc(Cl)ccc1Cl
",3.3307,0.71988624025,3.971873340151197
"CN(C)c1ccc(N2CCC(NC(=O)N[C@@H]3CCCC[C@@H]3O)CC2)cc1
",2.3241,0.771902746266,2.94128677770336
"OCCC[NH+]1CCc2n[nH]c(C(c3ccccc3)c3ccccc3)c2C1
",1.9133,0.641221464854,3.9749047881552464
"CC[C@@H](NC(=O)NCCn1cccc1)c1cccc(Cl)c1
",3.592,0.820495368774,2.688698999043835
"CCOC(=O)C1=C(C)[C@H](S(=O)(=O)N2CCC(C)CC2)C(C)=N1
",1.7283,0.742197863203,3.489662151704551
"CC(C)N(Cc1c(-c2ccccc2)noc1N1CCOCC1)C(=O)Nc1cccc(Cl)c1
",5.2741,0.529160887914,2.480041842730385
"C[C@@H](CC[NH3+])SC[C@H]1CSc2ccccc21
",2.6296,0.871706601174,4.2769474701775625
"CCC[NH2+][C@@H](c1cc(C)ccc1F)[C@H](C)c1ccncc1
",3.34732,0.851125737503,3.9034109900700855
"CCCS(=O)(=O)NC1CC[NH+](Cc2cscn2)CC1
",0.0198,0.8007871387800001,4.085128430704004
"COCc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1cc(C)cc(F)c1
",3.58282,0.569010961312,3.2719485436349887
"O=C(CN1C(=O)C(=O)N(c2ccccc2)C1=O)Nc1ccc(OC(F)(F)F)cc1
",2.5191,0.606218516635,2.1525431907519934
"Cc1cc(C)c(S(=O)(=O)NCCC(=O)N(C)Cc2cccc(C#N)c2)c(C)c1
",2.81054,0.7700582301729999,2.3130808240148912
"COc1cc(CNC(=O)C=C(C)C)ccc1OCC(F)(F)F
",3.2187,0.8070275258930001,2.217743435413615
"Cc1ccccc1-c1noc(-c2cc(=O)n(C)c(=O)n2C)n1
",1.10942,0.716683946195,2.418769006619291
"N#Cc1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1
",2.09558,0.8941916351289999,1.9550552253186255
"COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1
",1.8485,0.789873521209,2.0840982695303296
"CC[C@@H](C)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1
",3.10642,0.905119976372,2.4429357893877204
"Cc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
",4.02152,0.7135711766699999,1.718482005407413
"COc1ccccc1CC(C)(C)C(=O)NC[C@@H](C)c1cccs1
",4.2453,0.790461479848,2.8506147188931923
"Cc1ccc(C[NH+]2CCC[C@@H](C(=O)[O-])C2)o1
",-0.86718,0.75923027479,5.043922520344787
"Cc1cc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)ccc1Br
",3.41362,0.485610650305,3.322152636558384
"CCOc1ccc(N2C(=O)C(c3c([O-])[nH]c4ccc(Br)cc34)=NC2=S)cc1
",3.5235,0.611703543847,2.9962662452388305
"CO[C@H]1CC[C@H]2OCCN(CC(=O)Nc3ccc(F)cc3F)[C@@H]2C1
",2.1716,0.915670302896,3.3617170001273777
"COC[C@H](C)N1CC[NH+](CCC(=O)N2CCc3sccc3C2)CC1
",0.2583,0.817126208864,4.144725841464561
"Cc1ccc(C(=O)C(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1
",1.7034200000000002,0.6733182495469999,2.9784365265163655
"COc1ccc(N[C@H](C)C(=O)Nc2ccc(Br)cc2C)cn1
",3.60022,0.829729897254,2.4763560624062433
"COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc(OC)c1OC
",2.90408,0.807219853276,3.5607618694477927
"Brc1ccc2nc(N[C@H]3CC[NH+](C4CC4)C3)nn2c1
",0.7233,0.8902341933069999,4.757757813695798
"COc1ccc(OCCN(C)C(=O)c2cncc(Br)c2)cc1
",3.0037,0.781652416165,2.0014528857227365
"CC(C)Oc1ccc2ccccc2c1Cn1ccnc1
",3.8718,0.693352573489,2.158228792738917
"COc1ccccc1[C@H]1C[C@@H]1C(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21
",3.1029,0.894262555652,3.4651090267536624
"Cc1cc(CN(C)C(=O)[C@H](C)Oc2cccc(C(C)(C)C)c2)no1
",3.70642,0.815067196505,2.7668759932525724
"CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(Oc2ccccc2Cl)cc1
",3.7784,0.709372564232,2.423789911491607
"CNC(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1
",0.17,0.846867303487,2.511740294882225
"C[NH+](C)C[C@@H]1CCCC[C@@H]1NC(=O)c1ccn(COc2ccccc2)n1
",1.3527,0.795026600422,3.7097635344601168
"CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCCC(C)C)c(OC)c2)C1=O
",3.73228,0.51501758125,2.4653539009379664
"C[C@H]1CC(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)C[C@H](C)O1
",1.6691,0.7968078663429999,3.5120580499564915
"CN(C)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1
",4.0131,0.6784116295370001,2.255167736970355
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCn2c(nnc2-c2ccccc2)C1
",3.1136,0.854066309444,4.004910092450484
"CCc1nc2ccc(C(=O)NNC(=O)c3ccccc3C)cc2nc1CC
",3.13782,0.6891486353919999,2.1884087553602907
"CCS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3Cl)o2)cc1
",4.0893,0.634928719649,2.1958385772226383
"CC[C@@](C)(CNC(=O)Cn1ccccc1=O)N1CCOCC1
",0.4654,0.846625086452,3.010255956642096
"CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(N(C)C)cc1
",2.26778,0.7975354877449999,2.647292957302195
"COc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cl)cc1Cl
",3.894,0.7400753081329999,1.8757058235078148
"C[C@@H](NCC(=O)NC(=O)NCc1ccco1)c1ccccc1
",1.9562,0.765571273443,2.4353560984357845
"COc1ccc(Cc2nnc3sc(-c4c[nH]c5ccccc45)nn23)cc1
",3.9335,0.508755872056,2.3644764425106146
"CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(NS(=O)(=O)CC)c1
",3.8254,0.7615713694699999,2.263354482311696
"Cc1ccsc1C(=O)NNC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C
",2.8252200000000003,0.7302495758230001,3.3112656773902516
"COc1ccccc1-c1nnc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)o1
",3.56848,0.7389510104989999,2.9556126491409973
"COC(=O)c1ccoc1C[NH+]1C[C@H](O)C[C@H]1C(=O)OC
",-1.2427,0.709098926191,4.750380958209176
"Nc1ccc(-c2cc(C(=O)[O-])ccc2F)c(C(=O)[O-])[nH+]1
",-1.384,0.7818443810100001,4.0214234876991295
"CN(CC(C)(C)O)C(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1
",1.3069,0.869781237536,2.7915175691679193
"COCCCCC[NH2+][C@H]1C[C@H]2CC[C@@H]1C2
",1.5551,0.64257152892,5.199069389555173
"C[NH+](CC(=O)N1CCc2ccccc2C1)Cc1cccc(C#N)c1
",1.15788,0.930456471607,3.4832188180531904
"CSc1nc(=O)[nH]c(C)c1C(=O)Nc1ccc(SC(C)(C)C)cc1
",3.94312,0.613952707339,2.591938366120196
"COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1
",-0.0494,0.698166424033,2.97528348829996
"CCN(CC)C(=O)C[NH+](C)Cc1nc(C2CC2)no1
",-0.1699,0.7688391140080001,4.074715328053343
"[NH3+]C[C@H]1CCCC[C@H]1[NH+]1CCCCC1
",-0.1441,0.63841348013,5.55450551248972
"O=C(NCC(=O)N1CCCC1)c1sc2ccccc2c1Cl
",2.9069,0.936333001238,2.0090190050475516
"CSc1ccc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1
",3.2267,0.512297240872,2.31824931309972
"C=CCOc1ccc(CN2CC[NH+](C[C@@H]3CCOC3)CC2)cc1
",0.9884,0.770564130605,3.841897142535727
"Cc1cccc(C(=O)ON=C2CCCCC2)c1
",3.47192,0.564540458306,2.1986587325469937
"Cc1cccc(CCC(=O)Oc2cccc(C(=O)NC3CC3)c2)c1
",3.42542,0.640965187744,1.8522830302343625
"C=C(Cl)CSc1nc2sc3c(c2c(=O)n1C)CCC3
",3.3283,0.632264114995,2.6286315269787988
"CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(F)cc2)[nH]c1=O
",3.87522,0.463423443903,2.6495578994065934
"CNS(=O)(=O)c1ccc(C[NH+](C)[C@@H](C)c2cccnc2)cc1
",0.7656,0.83989307802,3.7558988145413466
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N)cc1
",2.28622,0.51145494781,1.9359424058572718
"CCOc1ccc(-c2ccc(C)cc2C(=O)[O-])c(Cl)c1
",3.07762,0.8584278000069999,2.315955235950879
"O=C1N/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccccc1F
",5.0607,0.332225834807,2.3581569968151244
"CC(C)Oc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1
",4.3247,0.7566081846089999,2.479267203340603
"COC1CC[NH+](C[C@@H]2CCC[C@H](C)C2)CC1
",1.5064,0.7773201994069999,4.704832754458501
"Cc1ccccc1NC(=O)CSc1n[nH]c(N/N=C/c2cccc3ccccc23)n1
",4.44312,0.224989097236,2.347022808961965
"C[C@H]([NH2+][C@H]1CC=CCC1)c1occc1Br
",2.7752,0.836691720304,4.823036609238655
"Cc1cc(C[NH+]2CCC[C@H](n3cccn3)C2)c(C)n1Cc1ccco1
",2.36274,0.775802529376,4.4049067985598205
"O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1
",3.6323,0.6567050205699999,2.2340435825102496
"CC(C)[C@@H](NC(=O)[C@](C)(N)C(F)(F)F)c1ccccc1
",2.7796,0.8895102804809999,3.1510564676068284
"Cc1cc2sc(NNC(N)=S)nc2cc1Cl
",2.4182200000000003,0.5789175122720001,2.580587286537144
"CCc1onc(C)c1NC(=O)[C@H]1Oc2ccccc2[C@H]1C
",3.04862,0.930755273899,3.484553102195248
"CC(C)c1cc(C(=O)N[C@@H](c2ccc(F)cc2)c2ccccn2)on1
",3.8515,0.742190921904,2.7846377307146355
"Cc1cc(-c2ccc(Cl)cc2)nc(N)n1
",2.68762,0.799084090731,1.8278583935291903
"COC(=O)Nc1cccc(N[C@@H]2CCCS[C@@H]2C)c1
",3.5609,0.8671473812100001,3.1979270910850763
"CC(C)(C)OC(=O)c1nc([O-])n(-c2ccc(Br)cc2)n1
",2.0587,0.7861870503180001,2.790392718468361
"CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
",-1.1912,0.560768242396,3.683444875131399
"C[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(S(N)(=O)=O)cc1
",0.6699,0.65756352475,2.521288722090897
"Cc1oc(-c2ccco2)nc1CC(=O)NCc1ccc([N+]2=CCCC2)cc1
",3.61052,0.661202421985,3.0306326804358785
"CCC(=O)Nc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc1
",5.2665,0.624799754105,1.970072971730234
"CN(C)S(=O)(=O)c1ccccc1C[NH2+]C[C@H]1CCCCO1
",0.5694,0.851015825514,3.5586257004779953
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(-c3cccnc3)on2)C1
",0.8904,0.8715209773829999,3.1045727527374307
"C[C@@H]1CCCCN1C(=O)Cn1cc(C(=O)[O-])cn1
",-0.3524,0.7606381923219999,3.2125274199881964
"Cc1cccc(C(=O)N[C@H](C)c2ccc(-c3csc(C)n3)cc2)n1
",4.31294,0.7395292552480001,2.5098580468550797
"CC1(C)COc2ccc(NC(=O)CCc3ccccc3)cc2NC1=O
",3.615,0.8718219392899998,2.1551110411603918
"Cc1cc(C)n(CCNC(=O)c2ccc([C@H]3CCC[NH+]3C(C)C)s2)n1
",2.11964,0.831205079682,4.249494072381888
"Cc1cc([C@@](C)(O)CNC(=O)Nc2cnn(C)c2)c(C)o1
",1.65914,0.805389253198,3.263837379610637
"C#CCN(Cc1cc(Br)ccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
",1.9796,0.440918227496,3.2697348896445773
"O=C(NC1CC[NH+](Cc2ccc(F)cc2C(F)(F)F)CC1)c1ccsc1
",2.8833,0.771437141517,3.501496928873565
"Cc1cc(OC(=O)[C@@H]2CCCO2)cc2c1C(=O)/C(=C/c1cccc(Cl)c1)O2
",4.3490199999999986,0.428259662339,3.086451610179957
"CCn1nc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NC)cc2)c1C
",2.27354,0.908260345956,3.2332442394750744
"Cn1cc(C[NH+](C)[C@H]2CCCC(C)(C)[C@@H]2O)cn1
",0.3744,0.834306567292,4.815542760923254
"COc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(OC)cc4)=C3C)CC2)cc1
",3.2051,0.667588238414,2.428676284730708
"C[C@@H](NC(=O)N1CCC(c2ccn[nH]2)CC1)[C@@H]1COc2ccccc21
",2.8634,0.895706305426,3.4762812980329505
"Cc1cccc(-c2n[nH]cc2C(=O)N2CCc3c(N(C)C)nc(C)[nH+]c3C2)c1
",2.1671400000000003,0.7611421638410001,3.616603455081358
"CC[NH2+][C@@]1(C(N)=O)CC[C@@H](N2Cc3ccccc3C2)C1
",0.3621,0.851193219817,4.1646666824931575
"C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nnc(-c2ccccc2)o1
",3.5032,0.520849347163,2.8568132396146155
"O=C(NC[C@H](O)c1ccc(F)cc1)c1ccco1
",1.8821,0.8747057428299999,2.319342931300413
"C[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CCC(CC(N)=O)CC1
",0.9094,0.7279850174529999,3.9135439089819486
"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O
",2.1956,0.715781618696,2.694660885927592
"Cc1ccc2c(c1)CCCN2C(=O)C[C@H]1CCCO1
",2.8433200000000003,0.8112295820890001,2.629653832625694
"CCCCCNC(=O)c1cc2c([nH]c1=O)CC[C@H](C)C2
",2.4197,0.811320259339,2.7687051300470604
"CC(C)C[C@H](CNC(=O)N[C@@H](C)C1CCCCC1)C(=O)[O-]
",1.6666,0.755864050413,3.458626086481257
"CC(C)[C@@H]1CN(CCCN2CCOCC2)CCS1
",1.7821,0.763106008927,3.154239798686421
"Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2
",4.9033,0.6993040479970001,3.270482939581287
"COCc1ccc(C(=O)N2CCC[C@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)o1
",2.1433,0.68821361561,3.312145429449405
"c1ccc(Cn2ccc3nc(N4CCOCC4)nc(N4CCOCC4)c32)cc1
",2.1528,0.6948423813789999,2.4403223798274976
"Nc1nc(S[C@H](C(=O)NC2CCCCC2)c2ccccc2)n[nH]1
",2.6692,0.729107518737,2.747652258359324
"Cn1cc(/C=C/C(=O)c2cc(Cl)c(N)c(Cl)c2)c(=O)n(C)c1=O
",1.8691,0.521238841621,2.60308201761444
"COC(=O)c1cccc(CCNC(=O)N[C@H]2CCCC[C@H]2OC)c1
",2.2725,0.7841787679100001,2.797998658941225
"CC(C)CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
",4.0059,0.824504223705,2.5540820242055347
"CCCn1cc(NC(=O)c2ccc(Br)cc2C)cn1
",3.61632,0.910592892478,2.0415650538293058
"CCN1C(=O)[C@H]2[C@@H](c3ccccc3F)[NH2+][C@@](CO)(C(=O)OC)[C@@H]2C1=O
",-1.031,0.560934513472,4.4437151335830745
"Cn1ncnc1CCNC(=O)Nc1ccc(F)cc1C(F)(F)F
",2.3372,0.8458946211570001,2.395210102644162
"Cc1cc(NC(=O)CNC(=O)c2ccccc2C)ccn1
",2.06694,0.905966541965,1.8221544418141773
"Cc1ccc(Cn2c(C)c(C[NH2+]C[C@@H]3CCCO3)c(C(=O)[O-])c2C)cc1
",1.06756,0.817459418839,3.844902212648562
"COC(=O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1
",2.3885,0.515426729714,1.9370728251257816
"Cc1ccccc1CN1CCc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc2C1
",3.80902,0.625430376518,2.284164227693692
"Cc1ccc(Cl)c(O[C@H](C)C(=O)O[C@@H](C)Cn2cccn2)c1
",3.24412,0.753830919337,3.120850643040716
"COc1ccc(-c2cscc2Br)cc1C[NH2+]C(C)C
",3.658,0.8589612806839999,3.4561299304621076
"O=C(CC1c2ccccc2Oc2ccccc21)N1CC[C@H](c2nnc(-c3cccs3)o2)C1
",5.4419,0.407223154673,3.107778497525821
"CC(C)[C@@H](NC(=O)CCc1ccccc1Cl)c1nc2ccccc2[nH]1
",4.6624,0.645143638156,2.5521413060125777
"CC[C@@H](NC(=O)Nc1cccc(-c2ncc(C)o2)c1)c1nccs1
",4.37932,0.690378623914,2.9654649718993435
"CCC(CC)[C@H](C)NC(=O)c1ccc(C[NH3+])o1
",1.5759999999999998,0.797986721468,3.520695405268276
"Cc1ccc([C@@H](C)NC2CC[NH+](CCN3CCOCC3)CC2)cc1[N+](=O)[O-]
",0.93332,0.554557626997,3.912367494295841
"O=C(NCc1cccnc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1
",4.7822,0.431176733051,1.9739164068803896
"C[C@H]1CCC[C@@](C[NH3+])([C@]2(O)CCCC[C@@H]2C)C1
",2.366,0.765217083697,4.628519321068498
"O=C(Cc1csc(-c2ccccc2F)n1)NC1CC[NH+](Cc2ccccc2)CC1
",2.8554,0.651699267532,3.1507190391682838
"C=CCNC(=O)Cn1ccnc1C#N
",0.05698,0.7009833582680001,2.8646557336211327
"CC(C)(C)Oc1ccc(NC(=O)c2ccc(CNS(C)(=O)=O)o2)cc1
",2.7584,0.8146298097239999,2.19328019545266
"Cc1cc(CN2CCN(C(=O)Nc3ccc(OC(C)C)cc3)CC2)no1
",3.11992,0.877542872175,2.1212675352017065
"CC[NH+](CC)[C@H](C)CNc1ccc2nnc(C)n2n1
",0.15782000000000002,0.7992547922900001,4.166565367128927
"CC(=O)N1CCN([C@@H]2C[C@H](C)CC[C@@H]2C[NH3+])CC1
",0.1972,0.7842134510250001,3.893232029369093
"CC(C)CCNC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-0.0618,0.6946383637960001,3.883892754794744
"O=c1ccc(C(F)(F)F)cn1CCOc1ccc([N+](=O)[O-])cc1
",2.8543,0.6201107307779999,2.1377595531936127
"CC1(C)Cc2c(sc3c2-c2nnc([S-])n2-c2nnc([S-])n2-3)CO1
",1.5528,0.443665830343,4.3751970510803435
"CC[NH+]1CCC[C@H]1CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12
",2.50084,0.689144413095,4.171122358889888
"CCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)c1
",3.4408,0.651148253837,3.180223479700084
"COC(=O)c1sccc1S(=O)(=O)Nc1c(C)cccc1C
",2.95234,0.8690980024799999,2.1339861305536267
"Cc1cc(C[NH+]2CC[C@@H]([N+]3=CCCC3)C2)cc(C)c1OC(F)F
",1.93914,0.8238677430820001,5.0777441138282775
"COC(=O)[C@@H]1CCC[C@H]1NC(=O)c1c(F)cc(Br)cc1F
",2.7988,0.836548680673,3.0771111067241717
"Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](NS(C)(=O)=O)C2)cc1Cl
",0.18342,0.718399117756,4.086890081706553
"Cc1ccc(C[NH+]2CCN(CC(=O)N(C)C3CCCCC3)CC2)o1
",1.07962,0.88773368564,3.5192033725518908
"CCc1oc2ccccc2c1CN(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
",4.6007,0.719105858547,2.4297310753673798
"CO[C@H]1C=C[C@](C[NH2+]Cc2nnc(-c3ccccc3)o2)(OC)O1
",0.7016,0.770037266304,4.326979994778555
"C[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cnc(-c2ccccc2)s1
",3.1771,0.663529234851,2.8748132453408553
"O=C(Nc1cc(F)ccc1F)C(=O)N[C@H]1C[C@H]1C1CCCCC1
",2.9883,0.832150402325,3.0451968948933668
"CC[C@@H](C)NC(=O)CCNC(=O)c1cc(C2CC2)nc2ccc(F)cc12
",3.2859,0.7851475520800001,2.642144098844557
"O=C(C[NH+]1CCC(Cn2cnc3ccccc32)CC1)N1CCCc2ccccc21
",2.3106,0.745290328212,3.2900647426303484
"O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccncc1
",4.2333,0.576048833831,1.862118386772556
"Cc1cc(S(=O)(=O)N2CCC[C@H](C)C2)sc1Br
",3.23962,0.816995091279,2.949764301589345
"CN1CCO[C@@H](CNC(=O)CC[C@H]([NH3+])c2ccccc2)C1
",0.1966,0.806346017254,3.5145684346593957
"Cc1nn(C)c(NCc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-]
",3.7875,0.5425094713699999,2.3107258013709315
"O=C([O-])C[C@@H]1CSCCN1c1nc[nH+]c2c1CCCCC2
",0.2264,0.7658959105259999,4.658136350872335
"Cc1ccc([C@@H](C)N(C)C(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1
",4.3303,0.872942135267,2.777693002832628
"c1ccc([C@@H](Cn2ccnc2-c2ccncc2)[NH+]2CCCCC2)cc1
",2.7552,0.774888256225,3.814042922480616
"CC1CCC(N(C)C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)CC1
",2.0837,0.849121597099,3.044531564621085
"CCn1cc(C(=O)Nc2ccc(N(C)Cc3ccccc3)cc2)cn1
",3.7917,0.72348244667,1.984939697715104
"C#CCOc1cc(F)ccc1NCc1ncccc1C(F)(F)F
",3.8636,0.648280746563,2.5530626095122955
"Cc1ccc(CCCC(=O)NCc2cnc(C)s2)s1
",3.46054,0.867199262079,2.358025866601441
"Cc1cc2ncc([C@@H](C)NC[C@@H](c3ccc(F)cc3)[NH+](C)C)c(C)n2n1
",2.02164,0.7138677671729999,4.0089089190755
"C[C@@H](NC(=O)c1scnc1C1CC1)c1nc2ccccc2n1C
",3.3982,0.7833198391480001,3.0287618971476316
"C[C@@H](c1cccc(Cl)c1)N(C)/C=C\C(=O)[O-]
",1.5964,0.755328430817,3.511417557001144
"Cn1cnnc1-c1cncc(NCc2cc(-c3ccccc3)cs2)c1
",4.2177,0.563834659414,2.512178471103878
"Cc1ccc(Nc2ncnc3c2nnn3C)cc1F
",1.94942,0.764760074023,2.3596797127552858
"CCC(=O)N1[C@H](C(=O)[O-])Cc2c([nH]c3ccccc23)[C@@H]1CC(C)C
",2.1683,0.937845187287,3.68550139444102
"COc1ccc(C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)O2)cc1OC
",2.777,0.6178114423659999,2.2973950279252002
"Cc1nc(COc2ccc(C(=O)Nc3cccnc3)cc2)cs1
",3.67782,0.7559240081990001,1.9259303585077028
"O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccc(Cl)cc1
",3.9311,0.648030348428,1.9703467659808265
"Nc1c(Nc2nc3ccccc3s2)ncnc1Nc1ccccc1F
",4.2948,0.486629087404,2.210738064416894
"COC(=O)[C@H](C)CN(C)S(=O)(=O)c1ccc(C)s1
",1.48612,0.778535698224,2.8328360091862317
"CC(=O)N[C@@H]1CCCN(C(=O)C(C)(C)CC(C)C)C1
",2.1858,0.8519790756800001,2.915237552905415
"CC[C@@H](C)CN(CC)c1c(F)cc(C=O)cc1F
",3.6497,0.7039707840009999,3.0889108046035814
"Cc1cc(C(=O)N2CC[C@]3(CCC[NH+](CCCc4ccccc4)C3)C2)c(C)o1
",3.0402400000000003,0.854774482764,4.481507566561383
"Cc1ccc(NC(=O)Cc2nc(-c3cccc(Br)c3)cs2)cc1
",5.06222,0.652254673839,1.923678933812996
"CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1F
",4.14332,0.637130403183,1.925890820024993
"CCOC[C@@H]1CCN(C(=O)Nc2cnn(CCN3CCOCC3)c2)C1
",1.1056,0.807048680971,2.9122333376544844
"COc1ccc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)nn1
",1.3682,0.910454097547,2.0809455422046046
"CCONC(=O)[C@@H]1CS[C@H](CC(C)C)N1C(=O)C=C(C)C
",2.3365,0.604446362443,3.8155826654286247
"CCC(C)(C)[NH2+]Cc1cc(Cl)cc(Cl)c1OC
",3.254,0.863708333589,3.3905096587636336
"CC(C)c1cc(C(=O)N2C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C2)no1
",2.1658,0.91677859466,3.5913528586018586
"CCc1nc2ccccc2c(=O)n1N1C[C@]1(C)C(=O)OC
",0.8422,0.6279229769720001,3.2246570361791136
"COc1ccc(Cl)cc1[C@]1(C[NH2+]C(C)C)CC[C@H]1C
",2.9881,0.873779903793,4.053630444142273
"Cc1ccn2c(CN(C)[C@H]3CC[NH+](C)C3)c(C(=O)N3CCCCCC3)nc2c1
",1.37772,0.8755334388160001,4.13458582042835
"Cc1cc(C)cc(Oc2ncnc(NNC(=O)c3ccccc3C)c2[N+](=O)[O-])c1
",3.85926,0.466538030037,2.404264921521225
"CC(C)OC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
",2.5344,0.814086544278,2.8887263020027114
"CNC(=O)c1cncc(/C=C/C(=O)N[C@H](C)c2cc(C)ccc2C)c1
",2.94864,0.8165496332269999,2.7535436047548654
"Cc1nn(C)c(C)c1[C@H](C)NC(=O)NC1CC[NH+](C)CC1
",0.07424,0.7590378585140001,4.09358393831509
"COC(=O)c1ccc(CN(C)C(=O)CN2CCOC[C@H]2C)cc1
",1.1523,0.771572796927,2.5673007765855
"Cc1cc(C)nc([S@](=O)[C@H]2CCC[NH2+]C2)n1
",-0.07316,0.758284557376,4.985547135729403
"CC[C@H]1CCCC[C@H]1OC(=O)c1cn(C2C[NH2+]C2)nn1
",0.5218,0.83178690644,4.208180042817043
"CCC(C)(C)[NH+](C)Cc1cc2cnn(C(C)C)c2nc1Cl
",2.8689,0.855459860881,4.128604383659221
"CCC[NH+]1CC[C@H](CNc2ncnc3ccc(F)cc23)C1
",1.4956,0.884800922617,4.254154765050314
"O=C([C@@H](O)c1ccccc1)N(Cc1ccco1)Cc1ccco1
",3.135,0.749060189896,2.667189571792159
"Fc1cc(Br)cc(C[NH+]2CC[C@@H]([NH+]3CCCCC3)C2)c1
",0.8142,0.8170747470020001,5.513668301926353
"O=C1NC(=O)c2ccccc2/C1=C/c1ccccc1Br
",3.2597,0.634559938763,2.0869198439744334
"COC(=O)c1ccccc1NS(=O)(=O)c1cnc(Cl)c(Br)c1
",3.0849,0.616285235369,2.173943357186758
"CC(C)(C)Nc1[nH]nc2c1C(C)(C)OC2(C)C
",3.1205,0.7783769288500001,3.5653368615608363
"CC[NH2+]C/C=C/c1ccc(Br)s1
",2.1071,0.787745148425,4.085154683579783
"CC(C)c1nc(CC(=O)NNc2cccc(Cl)c2)cs1
",3.6057,0.808694245098,2.2723061800068223
"CC(=O)Nc1cc(C(=O)OCc2nc3cc(C(F)(F)F)ccc3n2C)ccc1F
",4.0466,0.502436596588,2.303124123079161
"COc1ccc(S(=O)(=O)NC(C)C)cc1C(C)C
",2.5053,0.893803231159,1.9466494685451057
"C/C(=C/C(=O)N1CCOC[C@@H]1C(N)=O)c1ccccc1Cl
",1.456,0.867777812228,2.9184875401578942
"CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)[O-])cc1
",2.5795,0.8826179799089999,2.604200210573712
"C[C@H]1CCCN1C(=O)CC[NH+](C)CC(N)=O
",-1.6126,0.630039959999,4.347011178663212
"C[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1
",2.6651,0.7978049948970001,2.4586334412095816
"O=C(C[NH+]1CCC[C@H](c2ncc[nH]2)C1)NCc1ccco1
",0.0814,0.749432384276,4.457560146818206
"COc1cc(/C=C2/N=C(C)OC2=O)ccc1O
",1.7169,0.628256061867,2.4021994787309
"COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1
",3.0665,0.801463590956,2.443389317139776
"Cc1ccc(C)c([C@@](C)(O)C2(C#N)CCOCC2)c1
",2.8313200000000003,0.8820569240809999,3.5693679907752367
"CC(=O)N[C@@H](C)COc1ccc(F)cc1F
",1.8682,0.8609627619560001,2.3586222081639345
"Cc1ccc([O-])c(C[NH+]2CCc3ccccc3[C@H]2C)[nH+]1
",0.58492,0.867568146915,5.426289354557934
"C[C@@H]1CCCC[NH+]1Cc1c(O)ccc2c(Cc3ccccc3)noc12
",3.0815,0.759788039363,4.101241677379631
"COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1O[C@H](C)[C@@H](C)O
",0.115,0.59624663365,3.535500254589076
"Cc1csc([C@@H](C)[NH2+][C@H](C)c2nc3ccc(Cl)cc3n2C)n1
",3.37722,0.778840647862,3.9944044891945616
"CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2F)sc2c1CCCC2
",4.48838,0.437344593285,2.4208531142829166
"CSCc1cnc(NN)s1
",1.2917,0.542831567547,3.150617718323865
"COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)NC1CCCC1
",2.7503,0.886285720188,2.382730523738809
"C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)CC1
",2.0443,0.577270131803,3.3211450606126807
"Nc1ncc(F)cc1C#CCO
",0.1467,0.553055579361,2.7785569460232225
"CS(=O)(=O)N1CCO[C@H](CNC(=O)Nc2ccccc2-n2cccn2)C1
",0.6542,0.808033976871,2.8670554294058888
"Cc1ccc(F)c(NC(=O)NC(=O)CCCCC(=O)[O-])c1
",1.0925200000000002,0.777609490406,2.4173440252904683
"O=C(Cc1ccccc1)Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1
",4.0345,0.459047463917,2.2052266133013947
"Cc1cc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)nc(C(C)C)n1
",2.02416,0.8061320491410001,2.4873907028981126
"Cc1nn(-c2ccccc2)c(C)c1[C@@H](C)[NH2+][C@H](CCO)C1CC1
",2.27454,0.825217455268,3.898328096816442
"CC[C@@H]1C[NH+]2CCC[C@@H]2CN1[C@@H](C)Cc1cccs1
",1.8206,0.889359055109,5.064386711765998
"C[C@@H](CNS(=O)(=O)c1c(F)cccc1F)Oc1ccccc1
",2.7106,0.88330779588,2.5075802742599613
"CC[C@@H](C)[C@H](C)N(C(=O)/C=C/c1cccc(F)c1)C1CC1
",4.2645,0.687230256666,3.1868017949832814
"COC(=O)c1cccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c1
",4.2455,0.5310891352170001,2.09278025869443
"CC(C)(C)c1cc(NC(=O)NCc2cccnc2)n(C(C)(C)C)n1
",3.6523,0.8786501308239999,2.4046126856468235
"COCC[S@](=O)[C@H](C)C(=O)Nc1ccc(C)c(Cl)c1
",2.37052,0.8782113097480001,3.061978825625045
"c1cncc(CN2CNC3=N[C@H](c4ccc5c(c4)OCCCO5)n4c(nc5ccccc54)N3C2)c1
",3.3359,0.486034095534,3.567527023818577
"CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1
",0.2707,0.740484333472,3.2986377746381805
"Cc1[nH]c2ccccc2c1CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1
",3.47032,0.64142870221,2.543013580249504
"CCc1nn(C)cc1C[NH2+][C@@H]1CCOc2ccc(C(C)C)cc21
",2.6931,0.917953614501,3.9334589385677488
"O=C1CCc2c1[nH]c1ccc(Cl)cc21
",2.9502,0.698360577471,2.2943978933844456
"N#Cc1c(-c2cccn2-c2ccccn2)cc(C2CC2)nc1N
",3.26558,0.791461626261,2.704562150596212
"COc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)c1
",2.6983,0.783411220505,2.469594616168118
"CCOc1ccc2nc(NC(=O)c3cc4ccccc4oc3=O)sc2c1
",4.0537,0.530951828916,2.0951211817713524
"Fc1ccc(-c2ccnc(N3CCCCC3)n2)cc1
",3.273,0.812632242271,1.8516852072607823
"CC(C)(C)Oc1ccccc1NC1CCN(C(N)=O)CC1
",2.8189,0.893548291708,2.1943757159228845
"COC(=O)c1ccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c(F)c1
",0.7994,0.7292406167409999,3.7326637080801786
"Cc1ccnc([C@]2(C)CCC[NH+]2C2CCCC2)n1
",1.62152,0.8667190258059999,4.768446926609672
"c1cc(C[NH+]2CCC[C@H](c3ncc[nH]3)C2)c2c(c1)OCCCO2
",1.5335,0.911800486406,4.444858834692697
"CN(C)c1cc(C(F)(F)F)nc(NCCCO)n1
",1.3557,0.794717680318,2.563823118299608
"COc1cccc(-c2[nH]nc3c2[C@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)c1
",3.32928,0.594329697901,3.0595386594691405
"CC(C)c1nnc(NC(=O)CCCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)s1
",3.1915,0.739665311468,4.117338245719237
"O=C(CCc1nc(C2CC2)no1)OCC#Cc1ccccc1
",2.4745,0.625709065475,2.4552543668021425
"C[NH+](C)CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccccc1
",2.4448,0.707010072926,3.4795822513524044
"Cc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
",3.42122,0.553452823568,2.337436786264972
"CCOC(=O)c1sc2nc(C)nc(NC[C@@H]3CCCO3)c2c1C
",3.07574,0.8364589881380001,2.8919874592778085
"Cc1ncccc1C(=O)N[C@@H]1CCCC[C@H]1C[NH3+]
",0.92052,0.847301200582,3.462789651983845
"C[C@H]1CN(C(=O)[C@H]2Cc3ccc(Cl)cc3C(=O)O2)C[C@@H](C)O1
",2.0573,0.745680818214,3.368961529290292
"Cc1cc(Cl)ccc1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
",3.86392,0.593604917963,2.039397589351005
"C=CCNC(=O)N1CCC[C@@H](c2noc(CC)n2)C1
",1.707,0.8468972238169999,3.0378315016233635
"COc1cccc(/C(C)=C/C(=O)NNc2nc(-c3ccncc3)no2)c1
",2.6868,0.517591414761,2.5992245663867384
"COc1ccc2c(CC(=O)Nc3cc(Cl)ccc3Cl)coc2c1
",4.9294,0.694900951862,1.9858301871750168
"COc1ccc(OC)c2[nH]c(=O)c(CNc3ccc4nc(C[NH+]5CCCCC5)[nH]c4c3)cc12
",2.6025,0.3476206708340001,3.449710276167351
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CN2C(=O)CCC2=O)cc1
",1.0616,0.825338600397,2.9690204575370402
"C=Cc1ccc(CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
",2.9894,0.722237176498,2.479276784357184
"CC1CC(NC(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)C1
",2.9960000000000004,0.926437211652,2.3508306820647427
"COC(=O)c1c(F)cccc1NC(=O)[C@@H]1SCCc2ccccc21
",3.5814,0.8428314099809999,2.9441080468550784
"NC(=S)N[C@H]1[C@H]2CN3CC[NH+](C2)C[C@@]1(c1ccccc1)C3
",-1.0299,0.642910175411,6.117546179728383
"Cc1cccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)C2CC2)c1
",3.43962,0.672542927475,2.1249550279251985
"CC(C)(C)n1cc(CN2CCNC(=O)C[C@@H]2c2ccccc2)cn1
",2.7013,0.939129895025,3.0208747889365264
"CC(C)C[C@H](C)N(C)C(=O)COc1cccc(C(N)=O)c1
",2.0573,0.839477854701,2.530597515527353
"CCOc1ccc(Br)cc1S(=O)(=O)N(C)[C@@H](C(=O)NC)c1ccc(Cl)cc1
",3.609,0.646837094256,2.7672735006182863
"CN(CC1CCCC1)S(=O)(=O)c1ccc(CO)cc1F
",2.1287,0.909528590494,2.2044811100767507
"O=C(Cc1ccc(F)cc1F)NCc1nc[nH]n1
",0.9418,0.862887589119,2.7552217608335443
"Cc1nc2c(C)cccn2c(=O)c1CC[NH+]1CCCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1
",4.10724,0.389421564849,3.8825409444214944
"CC[C@H](C)Sc1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(C(C)(C)C)C3)CC2)s1
",3.2528,0.501407968541,3.437403902445008
"CCCCN1C(=O)/C(=C2\C(=O)N(CC)c3ccc(Br)cc32)SC1=S
",4.1871,0.5150259083609999,2.5321230137802293
"Cc1c(NC(=O)C[NH+]2CCN(CCO)CC2)c(=O)n(-c2ccccc2)n1C
",-1.38428,0.615239432441,3.3897211035384265
"C[C@H]1CC[C@H](CCC(=O)Oc2cccc(F)c2)O1
",3.0788,0.602536437063,2.9983000592236646
"C[C@H]1CC(c2nc(-c3ccncc3)no2)C[C@H](C)O1
",2.8026,0.824243662158,3.3154316598496445
"Cc1nn(C)c(CC(=O)C2([NH+](C)C)CCCCCC2)c1Cl
",1.73102,0.8667543627609999,3.6646420009989695
"CN(CCc1noc(-c2ccccc2Cl)n1)C(=O)C1CCCCC1
",3.9712,0.792234684686,2.266706382585337
"CS(=O)(=O)c1cnc(-c2ccncc2)nc1C1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.8271,0.754127884525,3.0938973714952653
"O=c1oc(=O)n(CCc2ccccc2)c2ccccc12
",2.1974,0.7327928388420001,1.8609829041447536
"C[C@H]1C[C@@H](c2ccccc2F)[NH+](Cc2ccncc2)C1
",2.3867,0.907424120745,4.3080203457182185
"CCNC(=O)C[NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1
",-1.6425,0.648073371749,3.862004211196988
"CC[C@H]1CN(C(=O)CCCc2ccccn2)CC[C@H]1c1ccccc1
",4.4466,0.747126561495,2.8758532685282088
"CCC[NH+]1CC2(CCN(c3ccc(C(=O)[O-])c[nH+]3)CC2)C[C@@H]1C(=O)[O-]
",-2.7321,0.6545607607639999,6.213988352092455
"Cc1ccsc1[C@H](C)[NH2+][C@@H](C)c1cn(-c2ccccc2)nn1
",3.0228200000000003,0.778316421247,3.913225314271125
"O=C(Nc1ccnn1Cc1ccccn1)N[C@H]1COc2ccccc2C1
",2.4516,0.757732269797,2.8623159769664355
"Cc1cc(C)c2c3c(sc2n1)[C@@H](c1ccc(F)c(F)c1)C(C#N)=C(N)O3
",4.40952,0.660155551833,3.338909483459941
"CCc1ccc([C@@H](CO)NC(=O)c2cc([C@@H](C)CC)no2)cc1
",3.2139,0.809644820483,3.1365127122010588
"COc1ccc(N[C@H](C)c2ccc(C)c(C)c2)cc1F
",4.62424,0.838141424122,2.2393192858912148
"Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",3.26324,0.8604364098999999,3.9950292976871657
"CCOc1ccc(NCC(=O)N/N=C/c2cc(Cl)ccc2O)cc1
",3.0065,0.525259203148,2.0846255641710134
"CCC[C@H]1C(=O)NCCN1Cc1ccc(OC)s1
",1.8572,0.8917587655239999,3.2271049222506387
"COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1
",1.7833,0.738603835494,2.140479014964514
"Fc1ccc(/C=C/c2nn3c(-c4cccc(F)c4F)nnc3s2)cc1
",4.4405,0.52032102475,2.555951236176643
"COc1ccc(COC(=O)NNC(=O)c2ccc(Cl)cc2)cc1
",2.9198,0.835509852937,1.7258271102519416
"CC(C)(C)c1nn(-c2ccccc2)cc1C[NH+]1CCC(NC(N)=O)CC1
",1.3854,0.782276280422,3.5638748003171914
"Cc1cc(C)cc(OCCC(=O)NCCc2ccccc2)c1
",3.4312400000000003,0.832416039224,1.73762885169225
"Cc1ccc(C[C@H](C)NC(=O)N2CCC(C)(C)C2)s1
",3.4290199999999995,0.8849876638259999,2.969893434562218
"CC(C)NC(=S)N/N=C/c1ccccc1Br
",2.6555,0.509863363183,2.259095328495185
"Cc1ncc([C@@H](C)N[C@@H](CC(C)C)C[NH+](C)C)s1
",1.66132,0.795529427209,4.4857448556037545
"Cc1cc([C@H]2OCCC[C@@H]2C[NH2+]C(C)(C)C)c(C)s1
",3.19454,0.891586176224,4.3269987873375415
"O=C1CN(Cc2[nH][nH]c(=O)[nH+]2)[C@@H]2CCCC[C@H]2N1
",-1.2399,0.647997099308,4.714675920692512
"O=C(c1ccc(Br)o1)N1CCS[C@H]2COCC[C@@H]21
",2.3886,0.792376933346,3.7168661573789024
"CC(=O)N[C@@H](C(=O)Nc1ncc(Cc2ccccc2C)s1)C(C)C
",3.14152,0.833318706181,2.621537273510775
"CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCCC4)C1
",1.9607,0.565769950416,3.46118505119758
"O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",3.3922,0.722531997691,3.4984468528387413
"Cc1nc2c(s1)[C@@H](N(C)Cc1noc(-c3ccsc3)n1)CCC2
",4.07242,0.686220946004,3.522613222768048
"CCC1(CNC(=O)N2C[C@H](C)CC[C@@H]2C)CC1
",3.0066,0.7966621853679999,3.346799690382163
"COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)[NH+]2CCC[C@H](C)C2)cc1
",2.28412,0.462661920855,4.214785978374763
"CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1nc2ccccc2n1C(C)C
",1.6704,0.8609638023549999,3.75354545753704
"Cc1ccc([N+](=O)[O-])c(N(Cc2cccnc2)C[C@@H]2CCCO2)n1
",2.87882,0.594213356779,2.9771097879528554
"Cc1cc([C@@H]([NH3+])c2ccco2)c(F)cc1F
",2.19752,0.8366650675480001,3.461067979834123
"COc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(C[NH+](C)C)on3)C2(C)C)cc1
",1.7149,0.7825643753910001,4.0072920068344775
"Cc1ccc(N2C(=O)C[C@@H](N3CCc4ccccc4C3)C2=O)cc1C
",2.99364,0.7848163985969999,2.614058965817561
"CC[C@@H](Cc1nc(C)cs1)[C@H](C)O
",2.40102,0.8076751449930001,3.3788863224778094
"Cc1nc(-c2ccc(NC(=O)C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc2)cs1
",3.99792,0.7730955244509999,3.1305865269820403
"Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N(C)Cc2nccs2)c1
",2.68852,0.835555217543,3.2978610494944487
"N/C(=N/O)c1cncc(N2CCc3ccccc3C2)n1
",1.1338,0.37393854581,2.5550929837203498
"COc1ccc(C)cc1C(=O)Cn1nnc(-c2ccccc2)n1
",2.54002,0.6762323962289999,2.0090320806661417
"O=C(CCN1CCS(=O)(=O)[C@@H]2CCCC[C@@H]21)N1CCCCC1
",1.4306,0.794379250005,3.4793483911942005
"Cc1nc(CC(C)C)sc1C(=O)NCC1([O-])CCC1
",1.66282,0.89982743287,3.058457993298272
"O=C(NCc1ccccc1)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
",3.9082,0.7705257085189999,1.9048395713054784
"NC(=S)N/N=C\Cc1nnnn1-c1ccccc1
",0.0238,0.470683358851,2.5839896863469427
"Cc1cc(C)c([C@@H](O)C2(C)CCCC2)c(C)c1
",4.22556,0.7765350432670001,3.048884702927139
"Cc1cc(C)c(C(=O)N2CCCN(c3cccnn3)CC2)c(C)c1
",2.75436,0.847539173616,2.228572622994543
"O=C(NC[C@H]1CCCO1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
",3.3124,0.751018649368,2.41590159135205
"Cc1c(F)cccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
",3.57932,0.8373825231029999,2.4328190988445577
"COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3cc(-c4ccccc4)n(C)c3=S)CC2)c1
",3.2042900000000003,0.468856517605,2.5664961322467548
"COCCN1CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1=O
",0.6647,0.5961563341139999,2.28310241033647
"Cc1cc(N2CCCC2)ccc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1
",4.91062,0.648608999874,2.19017975668606
"c1ccc(CCc2noc(C[NH+](C3CCCC3)C3CC3)n2)cc1
",2.3447,0.854170214748,3.8084994049791656
"CC(C)Cc1cc(-c2nccn2-c2ccc3c(c2)oc(=O)n3C)n[nH]1
",2.9058,0.615444434384,2.8436997735547567
"N#Cc1cccc(COc2c(Cl)cccc2Cl)c1
",4.4440800000000005,0.794996512287,1.8848145210145404
"C/C(=N\c1ccccc1O)c1c([O-])n(C)c2ccccc2c1=O
",2.4584,0.738316091162,2.8924599652815264
"Cc1cc(C)c(N[C@@H](C)C[C@H]2CCCC[NH2+]2)c(C)c1
",2.91826,0.849594889366,4.171339331046372
"CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCC(Cc2ccccc2)CC1
",4.505,0.577890914814,2.197270849714318
"CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCC1=c2ccccc2=[NH+]C1
",-1.166,0.661630182647,3.7868323112543
"NC(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)nn1
",1.5555,0.937941889288,2.087165115428516
"C[NH2+][C@@H](c1ccc2c(c1)OCCO2)[C@@]1(C)CCCO1
",1.2612,0.90412100575,4.150150820688804
"C[NH+](CC(=O)NCC(F)(F)F)Cc1ccccc1N1CCOCC1
",0.2164,0.79371839464,3.615793509811789
"COc1ccc([C@@H](C)N(C)S(=O)(=O)c2ccc3c(c2)CCO3)cc1
",3.0118,0.825371253221,2.5726346119931875
"Cc1ccc(CCNC(=O)c2cc(NC(=O)C3CCCC3)n(C)n2)o1
",2.42272,0.8420740863799999,2.383830001073717
"COC(=O)CN1CCc2nc(NC(=O)c3ccccn3)sc2C1
",1.3215,0.859772863956,2.351820891854953
"CCOc1cccc([C@H](C)NC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c1
",4.4963,0.657261548215,2.438086639558044
"CCOC(=O)CC[C@@H]1COCC[NH2+]1
",-0.7081,0.619243555893,4.348514962300326
"CN(C)c1cc(NCC[NH+]2CCCCCC2)c2c3c(onc13)-c1ccccc1C2=O
",2.9760000000000004,0.529282896297,3.710469258202381
"CC[NH+](CC)c1ccc(NC(=O)c2cc3c(F)cccc3[nH]2)cc1
",3.1155,0.654246158489,3.1864739804606077
"CC(C)NS(=O)(=O)c1ccc(NC(=O)CCC(F)(F)F)cc1
",2.6543,0.834162575616,2.036685956656253
"COc1cc(CC(=O)N[C@H]2CCc3ccccc32)ccc1C
",3.34982,0.921616986297,2.3267802742599617
"COCCn1c(-c2cccc(OC)c2)cnc1NC(=O)Nc1ccc(C)c(Cl)c1
",4.8109199999999985,0.555644192936,2.3398435331534966
"CCOC(=O)[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S
",2.5557,0.397740229569,3.0740842317568227
"COCCn1ccc2ccc(NC(=O)C(=O)NCc3ccccc3C)cc21
",2.85102,0.655180126731,2.1822939938060517
"O[C@@H](c1ccccc1)c1ccc2c3c(cccc13)CC2
",4.0201,0.7111553813179999,2.4801124777840697
"Cc1cccc(N(C)C(=O)Cn2cnc3c(C(N)=O)nsc3c2=O)c1
",0.92332,0.757446341515,2.66738100206293
"COc1ccccc1O[C@H](C)CNC(=O)N[C@H](C)c1ncc(C)s1
",3.2878199999999995,0.7907284128640001,3.0804436342907215
"CC(=O)N1C(C)(C)C=C(CO)C1(C)C
",1.3244,0.651252160681,3.4510823439338965
"COc1ccc(-n2c([S-])nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)F)c(OC)c1
",4.4169,0.389557096847,4.1362190866661015
"Cc1csc([C@H](C)NC(=O)N(C)Cc2ccc(F)c(F)c2)n1
",3.63232,0.908529753398,2.761001812721501
"Cc1nsc(N2CCN(CCC(=O)NC3CCCCC3)CC2)n1
",1.80752,0.893963570101,2.3594761679221694
"CN[C@]1(C#N)CC[C@H]([NH+]2CCC[C@H](C(F)(F)F)C2)C1
",0.8778799999999999,0.7978743848600001,5.529687292723502
"O=C([O-])c1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])ccc1Cl
",-0.0257,0.80629237074,3.788046632952444
"Cc1noc(C)c1[C@H](C)CC(=O)OCc1ccccc1N1CCCCC1
",4.51874,0.6812634248839999,2.8839926435431025
"Cc1ccccc1NC(=O)COC(=O)c1cnn2cc(Br)cnc12
",2.59572,0.691891881925,2.2118045234470323
"CC[C@H](C)C(=O)N[C@@H](C)c1c(C)noc1C
",2.51474,0.853368890162,3.169975707157975
"COc1cccc(C(=O)[C@@H]2CCC[NH+](Cc3nc(-c4cccs4)oc3C)C2)c1
",3.39792,0.635117956255,4.0169104785480085
"CS(=O)(=O)[N-]c1cc([N-]S(C)(=O)=O)cc(C(=O)[O-])c1
",-0.0203,0.771000143918,4.959105458438176
"CCOc1cccc(NCc2cn[nH]c2N)n1
",1.3977,0.733613769758,2.617058418575251
"Cc1cc(C)c2s/c(=N/C(=O)Cc3ccc(S(C)(=O)=O)cc3)n(C)c2c1
",2.93014,0.6865676565340001,2.4734626422263912
"O=C([O-])CCC1CC[NH+]([C@H]2CCO[C@]3(CCSC3)C2)CC1
",-0.1339,0.809994184913,5.897319374431214
"Cc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc3nsnc23)cc1
",1.09162,0.614128654455,3.4881040780545383
"COc1ccccc1N[C@H](CO)c1ccc(Br)c(C)c1
",3.91162,0.8409511331730001,2.4465323278492583
"CC(C)c1n[nH]c(=S)n1CCNC(=O)C[NH+]1CCc2sccc2C1
",0.8829899999999999,0.675406993791,4.3142216215157125
"C[C@@H](C(=O)Nc1cccc(I)c1)[n+]1cccc([O-])c1
",1.852,0.668696394312,3.570770592092643
"Cc1ccccc1C[NH+]1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)[O-]
",0.46092,0.8874917741299999,4.791794910706897
"C[C@@H](CN1CCOCC1)[NH+]1CCN(Cc2csc(C(C)(C)C)n2)CC1
",0.8618,0.849978320944,4.087389193336521
"O=C(NC[C@H](c1ccco1)N1CCOCC1)C(=O)Nc1cccc(N2CCCCC2=O)c1
",1.9247,0.6694051065150001,2.9052370217520203
"O=C(COc1ccc2c(c1)OCCO2)NCC1CCCCC1
",2.5331,0.90649777091,2.0160130613287692
"COCc1nn2c(ncc3c(=O)n(CCCC(=O)[O-])ccc32)c1-c1ccccc1
",1.3877,0.476784309352,2.906522382132904
"Cc1nc2ccc(NCC(=O)NCc3ccco3)cc2s1
",2.9260200000000003,0.753445331191,2.1714867477966084
"C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O
",3.2375,0.556926156815,2.9633834383074085
"CCC[NH+]1CCCN(C(=O)N[C@@H](C[NH+]2CCCC2)c2ccccc2)CC1
",0.1166,0.680185577668,5.048071064824488
"CCCOc1cccc(C(=O)Oc2ccccc2)c1
",3.6946,0.58750565021,1.5380671253427014
"O=C(NN1Cc2ccccc2C1)c1csc([C@H]2CCCO2)n1
",2.6552,0.942449276517,3.1316711618339257
"O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1C[C@H](O)c1ccccc1
",4.7252,0.48455103188,2.989825268045699
"O=C(OCCc1c[nH]c2ccccc12)c1occc1Br
",3.9229,0.7112761734,2.3628701720492633
"COc1cccc([C@H](CO)NC(=O)C[C@@H]2CCCc3cc(OC)ccc32)c1
",3.3636,0.7703690514560001,2.9437234234178917
"COC[C@@H](NC(=O)[C@@H]1CCCC[NH+]1Cc1cccnc1)C(N)=O
",-1.3645,0.610285416405,4.4684050864101845
"CN(CC(=O)N/N=C/c1cc(Br)ccc1O)S(=O)(=O)c1cc(Cl)ccc1Cl
",3.2323,0.467790019185,2.413976752143606
"Cc1[nH]ccc1C(=O)NCCCCN1C[C@@H](C)O[C@H](C)C1
",1.94232,0.792675247777,3.2617027762500066
"Cc1ccc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)cc1Cl
",4.06366,0.7338154279670001,2.365384484512296
"CCC[C@@H](C)[C@@H](Cc1ncccc1C)[NH2+]CC
",2.32062,0.7730657136489999,4.082813196395113
"Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1c(Cl)cnn1C
",2.65564,0.852154921165,3.1507567709271265
"Cc1cc(C)n(C[C@H](C)C[NH2+]Cc2cnn(-c3ccccc3)c2)n1
",2.08534,0.726396979024,3.6013606240732567
"CCCC1=NN[C@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
",2.0111,0.884474209729,3.3204402526907115
"CC(C)C(=O)N1CCC[C@H]1C(=O)Oc1cccc(N2CCCC2=O)c1
",2.3658,0.6216361594340001,2.7102351862168788
"[O-]/C(=N\c1nc(C2CCCCC2)n[nH]1)N1CCCC[C@@H]1c1ccccc1
",3.4274,0.6638070406859999,3.4062144784649373
"O=C1N[C@H](c2cccc(OCc3ccccc3F)c2)N2CCOC[C@@H]12
",2.2339,0.928126594019,3.190215966104605
"CCO[C@@H]1C[C@@H](NC(=O)c2cnc([C@@H]3CCCO3)s2)C12CCCCC2
",3.8523,0.8346164793719999,4.381979416268754
"C[C@H](C(=O)Nc1cccc(-c2nnn[n-]2)c1)n1cccn1
",0.892,0.774150958065,3.75080015919516
"CCOc1cccc2c1O[C@@H](c1ccco1)N1N=C(c3ccc(C)cc3)C[C@H]21
",5.2290199999999984,0.60427055906,3.2556621149874485
"COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
",3.8582,0.60703223741,2.0271119942266846
"CC[C@@H](NS(=O)(=O)CC1CCC1)c1ccccc1O
",2.5628,0.8411133211759999,2.7853242037929893
"C[C@@H]1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)C[C@@H]1O
",1.372,0.768622666821,3.187591608367032
"CC(C)[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(F)ccc3F)N2C1=O
",3.9512,0.7740589751420001,3.1498979827784286
"CC(C)CCNC(=O)[C@H](C)[NH+]1CC(C)(C)C1(C)C
",1.2405,0.770335378466,4.389912414132184
"CCCc1nsc(N2CC[C@@H](C(=O)[O-])[C@@H]2C)n1
",0.4553,0.796503566441,4.1007690065424125
"C[C@@H](C(=O)NCc1ccccc1)S(=O)(=O)Cc1ccccc1C(F)(F)F
",3.3251,0.8148250370360001,2.5831540121706684
"O=C(COC(=O)Cc1ccc(Br)cc1)NCc1ccc(Cl)cc1
",3.5046,0.743189932231,1.7377710155773851
"COc1ccc(C)cc1NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
",4.05212,0.63186676758,1.9007507748196384
"Cc1cc(F)c([C@@H](C)[NH2+][C@H]2CCS(=O)(=O)C2)cc1F
",1.08472,0.917631791129,4.322597830149933
"COC(=O)c1ncn(Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)n1
",1.6762,0.396057784834,2.5888515822705607
"Cc1cccnc1NS(=O)(=O)c1cc(C)c(C)c(C)c1C
",3.4245,0.925443520733,2.2456219171354657
"CCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1
",1.2496,0.874141657668,2.1528661062409817
"O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1=CCCC1
",2.5877,0.8870305232790001,2.285908389274299
"O=c1c2ccccc2ncn1-c1ccccc1F
",2.5248,0.653732591398,1.7889169052818552
"O=C(N[C@H]1COc2ccccc21)N(Cc1ccccc1O)C[C@@H]1CCCO1
",3.2165,0.837102802666,3.141122869541391
"O=C(CSc1nc2c(c(=O)[nH]1)CCC2)N1CCCCCC1
",1.7533,0.687444930504,2.4634226872669736
"Cc1ccc(-c2nc(COc3ccccc3C#N)cs2)cc1
",4.5692,0.677806302335,1.9843401841098345
"CC[C@@H]1CCC[NH+]1[C@@H]1CC[C@H](O)C1
",0.3571,0.650302639771,5.686486783039571
"CCNC(=O)CNC(=O)c1cn(C)nc1-c1ccc(F)cc1F
",1.2312,0.879627453449,2.2288452674793278
"O=C(NCc1nc(-c2ccccc2)n[nH]1)C1CCCC1
",2.2781,0.896740003567,2.0284023664475
"O=C(Nc1nnc(-c2ccc(Br)s2)o1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",3.6913,0.635977623178,2.9001003614287093
"COc1ccc([C@H]([NH3+])c2n[nH]c(-c3ccc(OC)c(OC)c3)n2)cc1
",1.8288,0.717650260576,3.1023757588836496
"COc1cc(F)cc(CNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",3.0052,0.90106484416,1.9740847909189616
"CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S
",1.34359,0.435907957575,4.056760555924484
"CC(C)(C)C(=O)NC[C@H]1CCC[NH+](CC2(CN3CCOCC3)CCCCC2)C1
",1.7263,0.726760194413,4.285699281966811
"CCc1ccc(N2C(=O)C[C@H](c3ccc(OC)c(OC)c3OC)C3=C2CCCC3=O)cc1
",4.8024,0.623370868194,2.920563274853757
"Nc1nc2c[nH+]ccc2n1[C@H]1CCS(=O)(=O)C1
",-0.2078,0.786055014306,4.368517729682991
"CC(C)[NH2+][C@@]1(CO)CCC[C@@H](Sc2ccncn2)C1
",1.2142,0.806729588417,4.654896321854307
"CC[C@H](C)CS(=O)(=O)Cc1csc(-c2cccc(OC)c2)n1
",3.7796,0.747163842053,2.8449815352940107
"CCC[NH2+][C@@H](C)c1ccccc1NC(C)C
",2.5413,0.7577383879199999,3.7237389588551033
"CN1C(=O)[C@H]2CC=CC[C@]2(C(=O)[O-])[C@H]1c1ccccc1
",0.9022,0.7615688935330001,4.1647183658015825
"CCN1CCn2cc(C(=O)NCc3ccccc3F)[nH+]c2C1
",1.2068,0.933995106459,3.261521159384559
"CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(Cl)cc2s1
",3.2924,0.594328060076,3.1895865550995506
"COc1ccc([C@H](NC(=O)CC[C@H]2CC[C@H](C)O2)C2CCOCC2)cc1
",3.6268,0.784901952165,3.3772196313023777
"CCOCC1(CNc2nc(C)nc3c2c(C)nn3C)CCC1
",2.59884,0.885924823294,2.863291831335559
"O=C1CCCN1c1ccn(-c2ccc(S(=O)(=O)[O-])cc2)n1
",0.9032,0.797034534338,2.7907069841870586
"COc1cccc(C(=O)N(C)Cc2csc([C@@H](C)OC)n2)n1
",2.5263,0.816543313417,3.0878998202877046
"CCc1cc(NC(=O)c2cc(S(N)(=O)=O)ccc2Cl)[nH]n1
",1.5252,0.795543779771,2.535636332982776
"CC(C)Oc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C)C)cc1
",3.4681,0.751975142061,2.1246936431508576
"Cn1ncc2c(NCCC3=CCCCC3)c(C(=O)[O-])c[nH+]c21
",1.0533,0.848002008721,3.9550574231208215
"CN(Cc1cccs1)C(=O)COc1ncnc2sc3c(c12)CCC3
",3.2789,0.689648171005,2.5375191776163923
"C[NH+]1CCC(N(Cc2ccccc2F)C(=O)CC(F)(F)F)CC1
",1.7838,0.841099683788,3.4488079048419653
"CCN(CC(F)(F)F)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C
",4.2099400000000005,0.79071324685,2.7026080443746348
"COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2ccccc2)o1
",3.6273,0.397165396048,2.1612550327670927
"COC(=O)c1cccc2c1N[C@H](c1ccc(OC(C)=O)c(OC)c1)[C@@H]1CC=C[C@H]21
",4.2336,0.45687285632,3.4255140277126648
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)c2cccs2)C1
",1.3918,0.90197684466,3.5220979522760043
"Cc1ccc(-n2c(SC[C@H](C#N)CCC#N)nnc2-c2ccncc2)cc1
",4.17338,0.553882175349,3.0687745948875573
"CCn1nc(C(=O)Nc2ccc(C)c(Cl)c2)ccc1=O
",2.47732,0.943916000476,1.9697157953914368
"C[C@@H](NC(N)=O)C(=O)NCc1cc(Cl)ccc1OC(F)F
",1.6144,0.7492784191069999,2.603309603439442
"Cc1cc(C)n(-c2ccc(CCNS(C)(=O)=O)cc2)n1
",1.58084,0.918238303884,2.0303820890977318
"O=C1c2ccccc2O[C@H]1c1nc2ccccc2nc1-c1ccccc1
",4.6132,0.511640447453,2.6918158770663356
"CC[C@@H](NC(=O)N[C@H]1CCN(C(C)C)C1=O)c1ccc(C)c(F)c1
",2.89372,0.861963241713,3.1527391566787824
"CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc3[nH]ccc23)c1
",3.9485,0.6547680318600001,2.0091450823304893
"O=C([O-])c1cc(S(=O)(=O)NCc2ccncc2)c(Cl)cc1Cl
",1.2304,0.875077283768,2.593147203340603
"CC(C)C[NH+]1CCC[C@@H]1CNC(=O)N1CC[C@H](C)[C@H](O)C1
",0.102,0.707983588519,4.965329143677267
"Cc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C2CC2)no1
",3.75722,0.641066250981,2.9188245129464896
"O=C(NCCOc1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1
",1.3788,0.8122714017560001,2.5357955146624462
"C[C@@H]([NH3+])C(C)(C)CN1CC[NH+](C)C(C)(C)C1
",-0.7481,0.6859533694939999,5.565232313965801
"CN(CCN(C)c1ccccc1)C(=O)c1ccc(N2CCC(O)CC2)cc1
",2.8561,0.8465932689210001,2.1549379498500105
"CC(C)NC(=O)c1ccc(NC(=O)NCCC(N)=O)cc1
",0.8217,0.632119829886,1.7882695313633439
"CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O
",1.7833,0.7952481362809999,3.469821061694596
"CC(C)(CNCC(F)F)S(C)(=O)=O
",0.6643,0.745804574506,3.18768638462421
"CCSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(C)=O)c1ccccc1-2
",3.4897,0.6300694413260001,3.1831811037632964
"Cc1cc(NC(=O)CSc2nccn2C2CC2)c([N+](=O)[O-])cc1C
",3.47384,0.480497124284,2.3778495872068017
"CC(C)[NH+](CC(N)=O)Cc1cc(=O)c([O-])co1
",-2.008,0.659292363246,5.040308114298376
"C[C@@H](CN(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccccc1
",2.7881,0.801975054737,2.5823048087682423
"COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O
",5.0451,0.437527391463,2.7868478384018456
"CC[C@@H](C(=O)[O-])[NH+](C)Cc1cccc(C)n1
",-1.0667799999999998,0.7259978488,4.695296688502211
"C[NH+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)[C@@H]1CCCc2ccccc21
",2.4515,0.6955968815029999,3.850744666582196
"CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1
",4.0995,0.8884108542550001,1.8756449452760882
"COc1cc(Br)c(CC(=O)N2CCNC(=O)C2)cc1OC
",0.9672,0.884706127833,2.2684765116788537
"C#CCOc1ccc2ccccc2c1CN1CCN(C(=O)[C@@H](C)O)CC1
",1.8768,0.8403976894390001,2.788542123792583
"Fc1cccc(C[NH2+][C@H]2CCC[C@@H](C(F)(F)F)C2)c1
",3.0102,0.80866700384,4.0651811307560966
"COc1ccc(S(=O)(=O)NNC(=O)c2ccc(C)cc2)c2ccccc12
",2.78012,0.672582615107,1.9451550953646084
"COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(C)cc1
",3.86782,0.603024812953,2.1116712175985395
"CCC[C@H]1CN(C(=O)[C@@H](c2cccc(F)c2)N2CCOCC2)CCO1
",2.2265,0.818795096021,3.1385960504038675
"CCN1CCN(C(=O)c2ccncc2C#CCO)CC1
",0.2031,0.801875699022,2.366838062597916
"CC(C)CCn1c(S[C@H](C)C(=O)NC2CCCC2)nc2ccccc2c1=O
",3.982,0.556327998717,2.597943000368716
"C[C@@H]1CCCC[C@@H]1[NH+]1CCC([NH2+][C@@H]2CCN(c3ccccn3)C2)CC1
",0.8497,0.8630679480660001,5.148073386331367
"Cc1ccc(CC(=O)Nc2nc(-c3ccco3)cs2)cn1
",3.28772,0.7886887414910001,2.2069873783136327
"CC(=O)N1CCc2cc(NC(=O)COC(=O)CCc3ccco3)ccc21
",2.3031,0.803785313621,2.21101680755098
"COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)NCc2ccc(Br)s2)cc1
",3.3535,0.659113690139,2.619809911491606
"c1ccc2c(c1)C[C@@H]2C[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.1743,0.843571528775,5.234305384677647
"C[C@H](OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1
",4.2258,0.617461381311,2.501236250486599
"Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O
",2.9979,0.525446075611,2.8451662830388766
"Cc1cc(Br)cc(N)c1OCC(=O)OC(C)C
",2.6701200000000003,0.683219322748,2.284983504917479
"C[NH2+][C@H](CC[C@H]1CCOC2(CCSCC2)C1)C(C)C
",2.6768,0.837273284243,5.176025033799307
"CCc1cccc2c(/C=C(\C#N)C(=O)NC3CC3)cn(CC(=O)N3CCCCC3)c12
",3.4017800000000005,0.580209394145,2.6070235350006343
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1
",1.8256,0.8240476392560001,2.7812835229313397
"N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]2c2ccncc2)cc1
",2.56408,0.833635489624,2.7747392193909817
"Cc1cccc(C)c1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
",2.4392400000000003,0.621066199724,2.2957619942266856
"N#Cc1cccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)c1
",1.86078,0.851225502298,1.971245819058549
"CC(C)OCCOC(=O)C1=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1C
",3.0391,0.578258473112,3.7338356108434274
"COCCOC1CC[NH+](CN2C(=O)[C@H]3CCC[C@@H]32)CC1
",-0.3349,0.555084330767,4.595634880175691
"CS(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
",2.847,0.796585543498,1.9305521448904253
"COc1ccc(/C=C2/SC(=N)N(c3nonc3N)C2=O)cc1
",1.71607,0.833582816988,2.649015168601148
"CCS[C@H]1CCCC[C@@H]1NC(=O)N1CCC(OC)CC1
",2.8711,0.8611382762720001,3.3165436055700805
"N#Cc1c(F)cccc1OCC[NH+]1CCCCC1
",1.14498,0.879810732809,3.7360775561694295
"COc1ccc([C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)N2Cc3ccccc3C2=O)cc1
",3.9894,0.598555466456,2.574560502241754
"COc1ccccc1N1CCN(C(=O)c2nc(C)sc2-c2ccccc2)CC1
",4.0895199999999985,0.644811119384,2.0677836130387317
"C[C@H](C(=O)[O-])[C@H](C)[NH+]1CCN(CCO)CC1
",-3.0463,0.547178276918,5.184065919271443
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O[C@H](O)CN1CCN(CCO)CC1)C2
",1.1461,0.726349910185,4.638501948974008
"CCc1ccc(-c2cn3c(C(=O)N[C@@H](C)c4cnn(C)c4C)csc3n2)cc1
",4.1581199999999985,0.532293305844,2.9828872465459937
"CCc1nn(C)cc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",2.7964,0.6899832274140001,2.4012193289341934
"CC(=O)Nc1ccc(CN2CCC[C@@H](c3nc(N)ncc3-c3cccc(F)c3)C2)cc1
",4.2029,0.621821047285,2.765489229145784
"Cc1cccc2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccccc3)nc12
",5.00192,0.380722147863,2.2139087165669604
"CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2
",2.3732,0.627719413785,3.110108153249847
"NC(=O)[C@H](c1ccccc1)N1CCC(C(=O)c2ccc(O)cc2)CC1
",2.5135,0.819552049511,2.474834913813229
"CC[C@H]1CCCCN1c1ncnc(N2CCCC[C@@H]2CC)c1N
",3.5966,0.8962465966859999,3.2796475242639955
"CC[C@@H](C)NC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C
",4.16732,0.7419802109899999,2.1357078611321096
"CC[C@@H](C(=O)Nc1ccsc1C(=O)OC)c1ccccc1
",3.667,0.8344254628740001,2.4541344358104578
"CC(=O)Nc1ccc(OC(=O)CNC(=O)CC(C)(C)C)cc1
",2.1028,0.64687303636,2.0264646870433403
"Cn1cc(C(=O)N[C@H]2CCC[C@H](C3CC3)C2)c(C(C)(C)C)n1
",3.4162,0.910919663413,3.2400758637216747
"COC(=O)[C@H](CC(C)C)NC(=O)c1cnn2cc(Br)cnc12
",1.8093,0.8185661677770001,2.8975179665676536
"Cc1cccc(NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)c1
",1.12372,0.877413636359,3.1290229138801298
"C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1
",5.0648,0.586853731925,3.543598697563681
"COCc1nc2n(n1)C[C@H]([NH2+][C@@H]1CCCOc3ccc(OC)cc31)CC2
",1.2252,0.879389811867,4.277191915026918
"COc1ccc2c(CC(=O)Nc3cnn(Cc4ccccc4)c3)cc(=O)oc2c1
",3.2276,0.503860329455,2.1793319544882586
"C[C@@H](NC(=O)[C@@H]1C=C(c2ccccc2)N=N1)c1ccc2c(c1)OCCO2
",3.5105,0.897040798366,3.43114090288117
"Cc1ccccc1CCC[NH+]1CCC[C@@H]([C@@H](C)O)C1
",1.60332,0.8349407687289999,4.407416623824774
"Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CCc1ccc(Cl)cc1
",4.02844,0.50574379956,2.4400160470728807
"Cc1ccc(S(=O)(=O)N2CCC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1
",1.52452,0.692580208448,3.4855850254076177
"CC(C)c1ocnc1C[S@](=O)CCC(=O)NC1CCCCC1
",2.8857,0.829368812438,3.4194589343095885
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N1CCc2cc(C)ccc21
",2.75612,0.918224654067,3.162604102334126
"CC[C@H]1CCCC[C@H]1[NH+]1C[C@@H]2CCCN2C[C@@H]1C
",1.7066,0.791103234822,4.960044672085244
"CC[C@H](C)c1ccccc1OCC(=O)Nc1ccnc2ccnn12
",3.2603,0.7430801140250001,2.7685646374511848
"C[C@H](O)[C@@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.892,0.6502049298470001,4.626132910384786
"C[C@@H]1CCc2sc(C(=O)NCc3nnc4n3CCC4)cc2C1
",2.3406,0.946368882995,3.015775226183038
"COCC[C@H](C)C(=O)N1CCCc2ccc(C)cc21
",2.94682,0.825993559636,2.676494539843006
"Cc1[nH]nc(C(=O)N(Cc2ccccc2)[C@@H](C)CCO)c1[N+](=O)[O-]
",2.03962,0.597739903527,3.0562645462380478
"COc1ccccc1-n1cnnc1SCC(=O)c1ccc(Cl)c(Cl)c1
",4.5577,0.433389967155,2.1479987984735023
"Cc1cc(N)n(CC(=O)N2CCC3(CC2)[C@@H](OCC[NH3+])C[C@H]3[O-])n1
",-1.85778,0.6924753888940001,4.969214213820873
"O=C(NCC[NH+]1CCCCCC1)c1cc(=O)nc2sc(N3CCCCCC3)nn12
",0.7201,0.7590541339390001,3.6215306228786903
"Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(F)cc3)c2)o1
",5.0468199999999985,0.5201152269179999,3.0766978061366097
"Nc1ccc(SCc2nc(N)c3ccccc3n2)cn1
",2.4815,0.7169293108679999,2.3590791906169013
"CC[C@@H](NC(=O)N1CCC(CO)CC1)c1c(C)nn(C)c1C
",1.90194,0.897736352636,2.9780379665676535
"CC(C)(C)N1C[C@H](C(=O)N2CCN(CCOc3ccccc3)CC2)CC1=O
",1.8566,0.795729499277,2.659290571218918
"CCc1nnc(NC(=O)NC[C@@H]2CCO[C@@H]2C(C)C)s1
",2.2831,0.875786068903,3.5386207744538267
"O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccc(OC(F)F)c(F)c1
",1.9833,0.853198207644,2.823565920816272
"COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2C)cc1OC
",1.89232,0.589945359169,1.9163399214973784
"CSc1ccc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1
",1.7603,0.7608306770119999,2.060247280132685
"C[C@@H](N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1)C(=O)N1CCOCC1
",1.8684,0.7278745647589999,2.848608128769916
"OC1=Nc2c(cnn2Cc2ccc(Cl)cc2)[C@@H](c2cccnc2)SC1
",4.404,0.7099181135160001,3.4404792807524807
"CCC[C@H](O)Cc1nc([C@@H]2CN3CCC[C@@H]3CO2)no1
",1.3088,0.8869817316769999,3.812588250227503
"CCCC(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1
",1.3926,0.863534920223,2.3436558568899173
"CCCNC(=O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
",2.4061,0.821116939132,2.0113388723145142
"COc1ccc2c(c1)[C@H]([NH3+])[C@@H](Sc1ccc(Cl)cn1)C2
",2.7436,0.943368610349,3.7251630387684607
"CN[C@H](c1[nH]cc[nH+]1)c1cc(Br)ccc1F
",2.0392,0.8942074663259999,4.223226930883076
"CCC(CC)CC(=O)N1CCc2c([nH]c3ccccc23)C1
",3.8789,0.87903035521,2.379348235816785
"C[C@H]1CCC[C@@](O)(C[NH2+][C@@H]2CCCC2(C)C)C1
",2.0697,0.781750724612,4.732189581289748
"CCOC(=O)[C@H]1C(=O)N=C(N2CC[NH+](Cc3ccccc3)CC2)N[C@@H]1c1ccco1
",0.3865,0.558596846956,4.445952268716078
"CC(C)C(=O)Nc1ccc(C[NH2+]Cc2cccc(Cl)c2Cl)cc1
",3.8515,0.789195128433,2.826398667204604
"CC[NH2+][C@H](C)[C@@H]1CCCCN1c1ccc(C(N)=O)cn1
",0.5112,0.8396786930419999,3.9110279173109705
"N#C[C@]1(C2(O)C[NH2+]C2)C[C@H]2CC[C@@H]1O2
",-1.24422,0.579685603195,6.311658168977015
"Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccc(Br)cc2)CCCC1
",6.25284,0.439426439791,2.6164378201643217
"CC(=O)Nc1cccc(-c2nccnc2N(C)C)c1
",2.168,0.916964438404,2.212936026253109
"Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CC(C)C)nc3c12
",3.94264,0.548860362676,2.4736856890477164
"Cc1nc(-c2cnn(C)c2)sc1C(=O)Nc1c[nH]ccc1=O
",1.79262,0.775936093786,2.7312747219510256
"COCCN(CC(C)C)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccnc1
",1.732,0.7681317179610001,3.3157272685668935
"Cc1nn(C(F)F)cc1S(=O)(=O)N1CCC(c2nnc3n2CCCCC3)CC1
",2.47282,0.766674984332,2.8998511668632467
"O=C(NCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1
",3.4446,0.8291725833399999,1.8327941464283164
"Cn1cc(C[NH2+]C2CCN(c3ccccc3)CC2)c(C(F)(F)F)n1
",2.1713,0.930065682913,3.2846269216370767
"Fc1ccccc1OCc1nnc2n1N=C1CCCC[C@@H]1S2
",3.2486,0.857503442161,3.2908358955617367
"CC(=O)N1CC[C@H]([NH2+][C@H]2CCC[C@@H]2c2ccc(F)cc2)C1
",1.646,0.910650609756,4.128535146886271
"CCN[C@@H]1[C@@H]([NH+]2CCC(C(C)(C)C)CC2)CCC1(C)C
",2.4941,0.811540630402,4.984145225003277
"COC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
",2.57772,0.82285516903,2.2577051035085773
"C[C@H](CC[NH+](C)C)[NH2+][C@H](C)[C@@H](C)C(=O)[O-]
",-2.7526,0.509814370724,6.371260313274213
"COCCNC(=O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c1
",0.5576,0.7143743995,3.0669237427115585
"C=CCN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)C)nn1C
",3.24358,0.754776872345,2.590912524269738
"CCCC[S@@](=O)Cc1csc([C@@H](C)OC)n1
",2.8993,0.7511005675939999,3.7572188140510807
"CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)N2)cc1
",0.2016,0.5396064371729999,4.012697255567026
"O=C(Nc1cc(C2CC2)nn1[C@@H]1CCS(=O)(=O)C1)C1[C@H]2CCCC[C@@H]12
",2.4948,0.89009758642,3.897925846730741
"O[C@@H](Cc1c(F)cccc1F)c1cc2c(s1)CCC2
",3.7911,0.8792686579960001,2.8793725272643886
"Cc1ccc(CCNC(=O)Nc2ccc(-c3cc[nH]n3)cc2)cn1
",3.14432,0.665704045661,2.4072308259680413
"Cc1ncccc1NC(=O)C(=O)N[C@H](C)c1ccc(C#N)cc1
",2.0776,0.8522760234960001,2.6075087092778078
"COC(=O)CNC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
",1.9131,0.53143540794,2.4675091445029604
"CCOCCC(=O)N1C[C@@H]2CC[C@H](C1)[NH+](Cc1ccccc1)C2
",1.1189,0.808318883447,4.946866504011075
"CCC[NH+]1CCC(N(C)Cc2c[nH]c(C(=O)OC)c2)CC1
",0.6904,0.772495155335,3.990030321866328
"Cc1ccc(-c2nc(CCNC(=O)N[C@H](C)c3cn(C)nc3C)co2)cc1
",3.29484,0.68793571083,2.8926529193970563
"CCN(C(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1cccc(C)c1
",2.50772,0.619001161527,2.5953482414278977
"CCOc1ccccc1[C@H]1C2=Nc3ccccc3[C@H]2CCN1C(=O)CCC1=C(C)N=N[C@@H]1C
",6.1371,0.537071347444,4.123343381568821
"COC(=O)c1cc(Sc2ccccc2[N+](=O)[O-])ccc1NC(C)=O
",3.491,0.494105546481,2.1462852515424657
"CC(C)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2Cl)C1=O
",2.9402,0.624581152366,2.1963963676849168
"CCOc1cc(C(=O)NCc2cccc(OC)c2)ccc1OC
",3.0325,0.843621433625,1.6184256901335967
"O=C([O-])[C@H]1CCCN(c2cc(-c3ccccn3)nc(-c3ccccc3F)n2)C1
",2.311,0.695030094032,3.0613311284025353
"Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccccc1
",2.49312,0.557447033797,2.5187438079918683
"CCOc1cc(C[NH+]2CCC(c3cc[nH]n3)CC2)ccc1OC(F)F
",2.3723,0.804987381514,3.9055877746381813
"Cc1ccc(NC(=O)Nc2nnc(C(C)C)s2)cc1NC(=O)Nc1nnc(C(C)C)s1
",5.2328199999999985,0.3831085103670001,2.5548425229226126
"C[C@H]1C[C@H]1C(=O)Nc1ccc(C(=O)NC(C)(C)C#N)cc1
",2.31308,0.8915692501010001,2.883840357736318
"C[C@@H](O)CC(C)(C)CNC(=O)N1CCCN(c2ncccc2C#N)CC1
",1.97208,0.842970460964,3.081822944998404
"C[C@H](O)CN(C)C(=O)NC[C@@H]1CCC[NH+]1CC1CCCCC1
",0.6362,0.686261109178,4.663760516395201
"Cc1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)c(C)c1
",2.36274,0.566903728049,2.4220453021107087
"C[C@@H]1CCCN(c2ncnc(NC3CCCC3)c2N)C1
",2.6496,0.884220358854,2.7771886275840068
"CNC(=O)c1ccc(OC)c(NC(=O)NCc2cccnc2)c1
",1.7715,0.7897609084280001,1.8653111339205781
"Cc1nsc(NC(=O)N2CCCC[C@@H]2c2cccc(F)c2)n1
",3.74472,0.8901520364200001,2.8117473072269963
"CN(c1ncnc2sc3c(c12)CCNC3)[C@@H]1CC[NH+](C)C1
",0.0602,0.8463110660879999,4.6448954964500615
"O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]C[C@@H](O)CS(=O)(=O)c1cccs1
",0.212,0.693901805131,4.3650656272670165
"CC[C@@H]1CCCC[C@@H]1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
",3.652,0.8534610754269999,2.8270147321092014
"COc1ccc(NC(=O)[C@@H](C)n2cccn2)cc1NC(=O)c1ccccc1
",3.3437,0.689434451904,2.392459002787352
"O=C1NCC=Cc2c1[nH]c(Br)c2Br
",2.2963,0.7601190359479999,3.7163166730857498
"CC(C)[C@H]1CCC[C@@]2(CC1)CC(=O)NC(=O)[C@@H]2C(C)C
",3.5278,0.7677470312019999,4.293604495329001
"Cc1ccnc(N[C@H](c2ccc3cccnc3c2O)c2sccc2C)c1
",5.2152400000000005,0.5039566356930001,3.0333300988445577
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC(=O)[O-])C2=O
",-0.4524,0.6336851781130001,4.5761397767285725
"Cc1c([C@@H]2C(=O)C(=O)/C2=N\CC[NH3+])c(=O)n(-c2ccccc2)n1C
",-0.59728,0.790574563722,3.8295512595247616
"O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[C@@H]2C=CC[C@H]21
",4.9860000000000015,0.383330907362,3.4836128675122464
"CC(C)N[C@]1(C#N)CC[C@@H](Sc2nccs2)C1
",3.04808,0.900234037843,4.202366203760088
"CC[NH2+][C@H]1[C@@H](CN(Cc2cccs2)C(C)C)CCC1(C)C
",3.3466,0.8034438450570001,4.274622652166026
"CN(Cc1ccc(O)c(Cl)c1)Cc1[nH+]ccn1Cc1ccccc1
",3.3415,0.7324678828039999,3.025806717033496
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)N2CCN(C)C[C@@H]2C(C)C)n1
",1.80562,0.844245727992,3.4683912819431493
"CCCC(=O)Nc1ccc(NC=C(C#N)C#N)cc1
",2.76816,0.7860331597600001,2.350080873858335
"CN1C(=O)[C@@H]2N=C(c3cccc([N+](=O)[O-])c3)C(O)=C2N(C)C1=O
",1.0595,0.655276143879,3.5385220002207363
"COc1ccccc1N1CCN(C[C@@H]2C=NN=C2c2ccc(F)cc2)CC1
",3.0612,0.807052471829,3.0177955371390737
"C[C@H](Sc1ccc(Cl)cc1)C(=O)OCCN1CCCC1=O
",2.9862,0.5890451222399999,2.6325620759669133
"CCOC(=O)CNC(=O)c1ccc(-n2ccnn2)cc1
",0.5602,0.8205993655320001,2.112892313610061
"C[C@@H]1CCN(CC2C(C)(C)C2(C)C)CC[NH2+]1
",1.3262,0.7597174332629999,4.5228790187951615
"CCC(=O)N1CCc2cc(C(=O)N[C@H](C#N)c3ccccc3C)ccc21
",3.2888,0.906438694895,2.7647940988445576
"[NH3+]Cc1ccc(C(=O)N2CCn3cc[nH+]c3C2)o1
",-0.7069,0.795392020799,4.280721343151678
"Cc1ccsc1C(=O)NNC(=O)[C@@H](C)Oc1cccc(Br)c1
",3.04752,0.7889031677410001,2.6163974243230133
"CN1CCn2c([nH+]c3cc([N-]S(=O)(=O)c4ccc(Cl)cc4)ccc32)C1
",2.9483,0.698627777572,4.067808982655516
"CC[C@H](C#N)Oc1cccc(CNC(=O)N(C)[C@@H](C)c2cccnc2)c1
",3.66518,0.8024547944820001,3.217930573448527
"Cc1n[nH]c(C(=O)N2CCCC[C@H]2CCC(=O)[O-])n1
",-0.36208,0.8295349444679999,3.7280890246035288
"C[C@@H](Nc1ccc2cc(C#N)ccc2n1)[C@@H]1COc2ccccc21
",4.083080000000002,0.7614766487569999,3.2690686072282324
"COCCN(CC(C)C)C(=O)N[C@@H](C)c1nnc2ccccn12
",2.1043,0.8515668881470001,2.9248171227393467
"Cc1ccc(NC(=O)C(=O)N[C@H]2CCc3c(Cl)cccc32)c(Cl)n1
",3.43902,0.620317006923,2.861975828985152
"C#CCOc1ccc2ccccc2c1C[NH+]1CCC(n2cccn2)CC1
",2.4683,0.7193803422660001,3.6117469719811433
"CC(C)NC(=O)C(C)(C)Br
",1.6845,0.692596283563,2.620519366675513
"CC1(C)OC(C)(C)[C@H](C[NH+]2CCCCCCC2)[C@@H]1N
",1.3663,0.803168283555,5.0615878405919785
"Cc1cccc(C)c1NC(=O)c1ccc(F)cc1
",3.69484,0.832142343523,1.4571646567611474
"CC(C)N(CCCO)C(=O)N1CCCCC1
",1.6851,0.8018163990270001,2.1869757480756054
"O=C1[C@@H]2CN(c3nc4ccccc4o3)C[C@]2(C(=O)[O-])CN1CC1CC1
",0.2525,0.8117450113160001,3.95081891064222
"CN[C@@H](c1ccccc1C)C(C)(C)[NH+]1CCCCC1
",2.10292,0.851831492325,4.1123041189431495
"Cc1ccc(C)c(-n2c[nH+]c(=O)n2CC(=O)Nc2ccc(N(C)C)cc2)c1
",1.7746400000000002,0.753415531344,3.0590373464534064
"COc1cc(C)ccc1-[n+]1c(-c2ccccc2)csc1NC[C@@H]1CCCO1
",4.59972,0.605852256259,3.2261310775480325
"Cc1ccc(O[C@H](C)C(=O)NCC[NH+](C)C)cc1C
",0.33144,0.7960815805529999,3.4106153628601654
"Cc1ccc(-c2cc(C(=O)NCC[NH+]3CCOCC3)c3ccccc3n2)cc1
",1.85512,0.719359713196,3.051119927401875
"C[C@@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(S(N)(=O)=O)cc1
",4.7707,0.474831137569,2.4356771036575484
"COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1
",2.105,0.75893271284,2.18331107536738
"FC(F)COc1cccc(C[NH2+][C@H]2CCc3cc(Cl)ccc32)n1
",3.1298,0.866189930088,3.8726001865505344
"CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1
",3.539,0.206986944358,2.3481822366972107
"CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2c(F)cc(F)cc2F)cc1
",2.5255,0.8066571348459999,3.675501585826992
"CCC(C)(C)n1nnnc1[C@H](C(C)C)[NH+]1CCC(C(N)=O)CC1
",0.2955,0.805722533012,4.4143559952579565
"COC[C@H](O)C[NH+]1CCC(N[C@H]2CCOc3c(C(C)C)ccc(C)c32)CC1
",1.58622,0.681491850298,4.59212684893974
"COc1ccccc1CNC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1
",0.5044,0.708431176482,3.5447489978434685
"CCc1nncn1CCNC(=O)N1CCC[C@H]1c1ccccc1Cl
",3.0406,0.893598671932,2.9209525973174038
"O=C(NC[C@H](O)COc1cccc(C(F)(F)F)c1)[C@@H]1CCCO1
",1.7403,0.8384429736310001,2.9527872314318278
"O=C(N[C@@H]1CCCNC1=O)c1ccc(OCC(F)F)nc1
",0.7339,0.854231486161,2.963238738287643
"O=C(CCc1cccc(Br)c1)N1CCN(Cc2ccccn2)CC1
",3.1211,0.779642525456,1.956752144649359
"Cc1ccc([C@@H]([NH2+]C[C@@H](C)Cn2cc[nH+]c2C)C2CC2)cc1
",2.2698400000000003,0.815737879093,4.893769660247728
"c1cc2nnc([C@H]3CCCCC[NH2+]3)n2cn1
",0.3028,0.766149074885,4.24140731549846
"Cn1ncc2c(=O)n(CCCC#N)nnc21
",-0.17122,0.6884592501540001,2.7104992445791005
"CC[C@H](C)n1ncc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1C1CC1
",1.8853,0.836070534446,3.1067300989512043
"CCc1ccc([C@@H]2[NH+]=NC=C2C[NH2+]Cc2cccs2)cc1
",1.5455,0.8202166946870001,4.5504866417237375
"Cc1cn2c(C[NH+]3CCC(N4CCCC4=O)CC3)c(C)nc2s1
",1.18234,0.927893443645,3.959778933812995
"O=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCO
",1.2009,0.660663095237,2.1222732129738557
"C[C@H](Cc1cccs1)[NH+](C)CC1(C=O)CCCCCC1
",2.7333,0.628936041804,4.2867363181206875
"C[C@@H](CCS)CCOc1c(F)c(F)c(F)c(F)c1F
",4.107,0.346385895832,3.237346168290029
"CCN1CCO[C@@H](COc2ccc3c(c2)CCCC3=O)C1
",2.3051,0.853742202177,2.7399900709227776
"CCCc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)cc1
",3.0837,0.7830407085709999,2.3183449425475064
"CC[NH+](Cc1ncc(-c2cccc(Cl)c2)o1)CC(C)(C)O
",2.1707,0.862443098606,3.888465524242775
"CCOc1ncnc(Oc2ccc(Br)cc2F)c1N
",3.1514,0.920668293605,2.3515804384446923
"CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccccc3Cl)n2)o1
",3.9449,0.682826337206,2.1655717128830343
"COC(=O)c1ccc(C(=O)N(C[C@H]2CCCO2)c2nc3c(OC)cccc3s2)cc1
",3.9173,0.537706942141,2.7127134185054924
"O=C(NNc1ccccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1
",4.3353,0.5159552638880001,2.298247283628028
"COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1
",2.43322,0.5933364537899999,2.2969983917902184
"Cc1cc([C@](C)(O)CNC(=O)c2ccc3c(n2)CCCC3)c(C)o1
",2.8077400000000003,0.8989600376279999,3.254836678583315
"O=C(Nc1cccc2c1OCCO2)N1CCC[C@H](CO)C1
",1.694,0.8769677109139999,2.723740133974479
"COc1ccc2c(C)cc3nn(CN4CCN(c5ncccn5)CC4)c(=S)n3c2c1
",2.90521,0.465682948121,2.6665233696082176
"CCc1nc([C@@H](C)NC(=O)Nc2c(C)nn(CC)c2C)cs1
",3.42144,0.867936288316,2.9890479665676537
"C[C@H](NC(=O)CC1CCCC1)[C@@H](C)N1CCOCC1
",1.7921,0.832241140457,3.0558527321107167
"CCOC(=O)[C@@H](C)[NH+]1C[C@@H](C)[C@H](C)C1
",0.1087,0.6729768676119999,5.0121960830402115
"CCc1nn(C)cc1CNc1ccc(C)c([N-]S(C)(=O)=O)c1
",2.86782,0.880366844445,3.410418741802141
"CC[C@@H](C)NC(=O)CCNC(=O)N1CCOC[C@H]1C1CC1
",1.1116,0.781437734378,3.1497921481872444
"C[C@H]1CCC[C@@H](O[C@@H](C)C(=O)NNc2cccnc2Cl)C1
",3.1619,0.638362016728,3.4612348991678883
"C[C@@H](Cn1nnnc1C1C(C)(C)C1(C)C)C(=O)[O-]
",0.2087,0.782356248797,3.9815713397206385
"CC(C)c1ccccc1NC(=O)[C@H](C)[S@](=O)Cc1ccc(Cl)cc1Cl
",5.3927,0.686294062562,3.0432883580961745
"Cc1nn(Cc2cccc(C(=O)Nc3cnn(CC[NH+](C)C)c3)c2)c(C)c1Cl
",1.7949400000000002,0.638370632712,3.0441951186271603
"C[C@@H](CNC(=O)Nc1cccc(C2SCCS2)c1)C[NH+]1CCCC1
",2.6015,0.723153207545,4.162551259524761
"COCCNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCCC2
",4.2389199999999985,0.531700322712,2.4620806517006244
"N#CCOc1ccc(/C=C/C(=O)Nc2cn[nH]c2)cc1
",1.96398,0.81531210808,2.4175075725797672
"O=[N+]([O-])c1ccc(N[C@@H](CO)c2ccccc2)cc1
",2.7403,0.635052363064,2.2502725272643893
"Cc1cc(NC(=O)C(=O)NCC(C)C)n(C2=NC(=O)CC(C(C)C)=N2)n1
",1.13362,0.7926606904610001,3.1145934455076163
"CSc1nsc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)n1
",3.3576,0.664562522552,2.2493866501438653
"CC[C@H]1C[C@@H](C)CC[C@@H]1[NH2+]CCn1cnnc1C1CC1
",1.9337,0.868506199394,4.666096836015581
"Cc1[nH]ncc1CCCNc1ncnc2cc(F)c(F)cc12
",2.98422,0.704015489516,2.4866991813625816
"CC(=O)Nc1cc(NC(=O)CC[C@@H](C)O)ccc1C
",2.05292,0.7647545124709999,2.3032325574303023
"NC(=O)[C@@H]1CCN(C(=O)COCC(F)(F)F)c2ccccc21
",1.5711,0.924544309178,2.9721025819522686
"O=S(=O)(N[C@@H]1CCC[NH+](Cc2ccccn2)C1)c1ccc(-n2cccn2)cc1
",0.7931,0.653970143528,3.954973934874879
"CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(C)c(C)c2)Oc2ccccc21
",2.85924,0.8862114075319999,2.682196021921481
"Cc1ccsc1[C@H](C)[NH2+]C[C@@H](O)C1CCCC1
",2.23202,0.8325724307600001,4.215846011452397
"CCOc1c(Cl)cccc1NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",3.1135,0.82813038346,3.1571095119423287
"CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1
",4.1753800000000005,0.8271172488449999,2.739259930002529
"CCc1ccc(NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1[N+](=O)[O-]
",3.3185,0.661932252886,2.1608198740790456
"CCOc1cc2c(cc1OCC)CN(Cc1ncccc1C)CC2
",3.74572,0.7862361586200001,2.2014849779030623
"Cc1ccc2c(c1)nc(C1CCC(C[NH3+])CC1)n2C(C)C
",3.44132,0.903343763325,2.8909601784504217
"CCc1ccc([C@H](CO)Nc2cc(C)cc(F)c2)s1
",3.90352,0.8409248073639999,2.909755207477257
"O=[N+]([O-])c1cc(S(=O)(=O)/N=C2/CCCCCN2)ccc1NCC1CCCCC1
",3.8378,0.528892485542,2.9021985062011235
"O[C@H]1CCC[C@@H]1C[C@@H]1CCCCO1
",2.1066,0.714718072659,3.3910794950864105
"Cc1cccc(C2=CCN(C(=O)NCCOCC(F)(F)F)CC2)c1
",3.3726199999999995,0.817802918922,2.458391242566369
"COC[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(N)=O
",0.2245,0.432950078471,2.6975977034972765
"N#Cc1cc(F)ccc1NCCNC(=O)c1c(F)cccc1F
",2.81748,0.8275134901219999,2.163832080666141
"CC(=O)c1ccnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1
",4.2915,0.455561080537,2.319490583994922
"CSc1ncc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)n1-c1ccccc1
",3.12854,0.486632293576,2.8945983770559685
"Cc1cc(OC2CC[NH2+]CC2)c(Br)c(C)c1Cl
",2.8239400000000003,0.885004415835,3.848816172675253
"CCN[C@H](c1ccc(Cl)s1)C1([NH+](C)C)CCCC1
",2.5094,0.8495916914920001,4.335162496911273
"CC(C)C[C@H](C(=O)OCc1cccnc1)N1CCCCC1=O
",2.552,0.756370176215,2.7719011179324173
"COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2)cc1OC
",2.4189,0.414908364303,2.4734038245544467
"CC1=CC2=NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(C)c4)cc3)C(=N)N2O1
",3.66459,0.479666877536,2.735777679494958
"COCCN1[C@H](C)CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@H]1C
",2.02542,0.781951473295,3.309257545296015
"COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccncc4)ccc32)c1-c1ccc(Cl)cc1
",2.6849,0.425575560253,2.8336703571390096
"C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl
",3.3213,0.324209042285,2.2987118079918663
"CCn1nc(C)cc1C(=O)NCC(=O)NCc1cccnc1
",0.65262,0.8345725656790001,2.146460081752513
"COc1ccc(C(=O)NC2(C(N)=O)CCCCC2)cc1
",1.6132,0.883906142078,2.020113322863965
"O=S(=O)(Nc1cc(Cl)ccc1F)c1cccc(C(F)(F)F)c1
",4.2987,0.801773842134,1.928527790042036
"CC(C)(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1
",4.3306,0.697946047382,2.8629215689483547
"COc1ccc(N2CCN(Cc3cc(-c4ccccn4)ccc3O)CC2)cc1
",3.785,0.7133007597,2.008901353293058
"C[C@@H](C1=NC(=O)C2=C(c3ccccc3)CSC2=N1)N(C)Cc1ccccc1N1CCOCC1
",3.8813,0.633643830463,3.5441595009328632
"OC1CCN(c2[nH+]cccc2NCc2cc(Cl)cc3cccnc23)CC1
",3.2755,0.728073784318,3.2884377890588024
"CC(C)(C)n1cc([C@@H]2[C@@H](C(=O)[O-])CC(=O)N2Cc2cccnc2)cn1
",0.8728,0.8356203104250001,3.866673976825272
"Clc1ccccc1CS[C@H]1[NH+]=c2cc[nH+]cc2=[NH+]1
",-2.2149,0.69671534441,5.320045637695019
"Cc1ccccc1[N-]C1=NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S1
",4.28452,0.482020511522,3.346748818594225
"CCC(=O)NC(=S)NNC(=O)c1ccc(NC(C)=O)cc1
",0.6905,0.4948216121720001,1.9713618390556515
"COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)c1
",4.9897,0.395658304354,2.831561287554841
"O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",0.5236,0.730692457415,2.708640530111936
"COc1ncnc(N2CCSC[C@@H]2CC(=O)[O-])c1[N+](=O)[O-]
",-0.5448,0.5414566633219999,3.8089695030226154
"O=C(CSc1ncnc2c1nnn2Cc1ccccc1)N1CCCC1
",1.9841,0.517768149491,2.271657681083088
"COc1ccc([C@@H]2CCCCC[NH+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
",1.7271,0.60928331548,4.601228646984617
"COc1cc2[nH]c(=S)nc(NC3CCCCC3)c2cc1OC
",4.05419,0.802082243978,2.3690530275164274
"CCCc1noc(C2C[NH+](CC(=O)[O-])C2)n1
",-2.2459,0.649106274879,4.263744629194486
"CCOc1ccccc1NC(=O)CNc1ccc(NC(C)=O)cc1
",3.0943,0.720854845824,1.7213920800081173
"CNC(=O)c1ccc(NC(=O)C[C@@H](C)c2ccc(F)cc2)cc1Cl
",3.971,0.8287956483460001,2.3573988119723133
"CCc1cc(=O)n2nc([C@H]3CCCN3C(=O)[C@H](C)c3nn(C)c(=O)c4ccccc34)cc2[nH]1
",2.2991,0.518747333521,3.8675593087568574
"c1coc([C@H]2CCC[NH+]2Cc2cnc(C3CCCC3)s2)c1
",3.3137,0.922415395432,4.539191731362692
"Cc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)[O-]
",2.61722,0.598165969515,2.4400612696214576
"C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1ccc(F)cc1
",3.8731,0.436953891309,2.4765260846995862
"O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(N2CCCC2)o1
",3.9105,0.818342537976,2.9722101402862315
"Cc1ccc(CN2C(=O)NC3(CC[NH+](CC(=O)Nc4nc(C)cs4)CC3)C2=O)cc1
",0.8679399999999999,0.625581930624,3.8007761986801736
"CC(C)[C@@H](C)NC(=O)C1CC[NH+](Cc2ccccc2N2CCOCC2)CC1
",1.4788,0.8006841392560001,3.7304955662239134
"C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCCSC1
",1.4232,0.786114035854,3.9347242338090025
"CC1C[NH+](CCOc2ccc(N)cc2)C1
",0.1822,0.709051552454,3.463356195726993
"COc1cccc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C([O-])C(=O)N2CC[NH+](C)C)c1
",0.48484,0.542187851215,4.064508613358899
"Cc1nc(CCC[NH+]2CCC(C(=O)c3ccc(O)cc3)CC2)cs1
",2.26752,0.791526087932,3.4974227705452017
"COc1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(OC)c1
",3.56442,0.628289343482,1.8556922445494592
"COc1ccc(NC(=O)NC(=O)COc2cccc[n+]2[O-])cc1
",1.0557,0.642231668886,2.3180335007844857
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl
",3.74932,0.827581465565,2.048521565846972
"COC[C@@](C)(NC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)c1ccccc1
",3.4109,0.829291239353,3.2834209844074302
"CCc1ncc(C(=O)NC2CC[NH+](C[C@@H](O)COC)CC2)s1
",-0.5101,0.655168158145,4.292733624135892
"CCCCn1nc2nc(N3CC[NH2+]CC3)cc(C)c2c1C
",1.23164,0.931483306974,3.668083620432169
"Nc1ncc(Cl)cc1[C@H](O)[C@@H]1CN2CCC[C@@H]2CO1
",1.2138,0.864038520839,3.816655085363236
"O=C(/C=C/c1c(F)cccc1F)N1CCN(c2ncccc2F)CC1
",2.8609,0.7954255895469999,2.325210066079133
"Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c(C)c1
",3.22474,0.7020438193899999,2.056487422525505
"O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1Br
",2.9491,0.571247442415,2.1619149437252183
"O=C1N(Cc2cc(F)ccc2F)C[C@@H]2C[NH2+]CCN12
",0.14800000000000002,0.83573305035,3.9788750913669526
"Cc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2cc(C)on2)no1
",3.39784,0.613793791204,2.9669391214955865
"COc1ccsc1C[NH+](C(C)C)C1CCOCC1
",1.729,0.8871635220119999,4.285032524060595
"COCCN(C1CC1)[C@@H]1CCC(C)(C)[C@H]1[NH3+]
",0.8963,0.76926551589,4.2716365811676855
"COC(=O)Cn1ccc(=[NH2+])cc1
",-1.6791,0.567462966878,3.5043765264428033
"COC(=O)[C@H]1C[NH+]([C@@H](C)C(=O)NC(C)C)C[C@H]1C
",-0.7767,0.6795696923219999,4.832879949180576
"O=C(Cn1cc(Br)ccc1=O)Nc1ccc(F)cc1
",2.3886,0.942468705225,1.8233627316232115
"Cc1nc(N)sc1S(=O)(=O)N1CC[NH+]2CCCC[C@@H]2C1
",-0.52458,0.7995104749169999,4.782121598629653
"C[C@@H]1OCC[C@H]1[C@H](O)c1ccc(F)c(Br)c1
",3.0466,0.8961143156739999,3.670743428375861
"COc1ccc(NC(=O)[C@@H]2[C@@H]3NC(=S)N[C@@]2(C)Oc2ccccc23)cc1
",2.5775,0.720933403475,4.143741776090934
"Cn1c(C(=O)NCCNC(=O)Cc2ccc3c(c2)OCCCO3)cc2ccccc21
",2.4283,0.615159511337,2.311297905417236
"O=C(NCCNc1ncccn1)Nc1cccc(N2CCOCC2)c1
",1.5468,0.696470356802,2.167783460708866
"Cc1cccc(CN(C(=O)C[C@H]2CCS(=O)(=O)C2)C2CC2)c1
",2.31082,0.837341596769,2.761779769846344
"C[C@H](c1nc(-c2ccccc2)no1)N(C)Cc1nnc(C2CC2)n1C
",2.9355,0.6817355839579999,2.954625596370107
"CO[C@@H]1CCCC[C@H]1NC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
",2.2507,0.898054160309,2.8487664034829847
"COc1cccc(-n2c(N)[nH+]c3ccccc32)c1
",2.0354,0.7483685934550001,3.0005192721457608
"CC(=O)N1CCC(NC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)CC1
",2.5669,0.815874438744,3.14585374271156
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)nc3)c2)C1
",3.3316,0.7370893768279999,2.914143483150242
"COc1ccc(-c2noc(CN(C(=O)C(Cl)(Cl)Cl)C(C)C)n2)cc1
",3.8524,0.6999877147720001,2.5140207329841022
"COc1ccccc1Oc1ncnc(NNC(=O)c2ccc(Br)cc2)c1N
",3.3791,0.504435685679,2.207217070729131
"O=C1CN(S(=O)(=O)c2cccc(C(=O)NC3CCCCC3)c2)CCN1
",0.8696,0.840365099482,2.1657901310845524
"N#C[C@@H]1CCCC[C@@H]1Sc1ccccc1Cl
",4.514480000000002,0.738253772887,3.1554722193414437
"CN(C)NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
",1.757,0.7180205317560001,2.3789575906916927
"CC(=O)N1C[C@H](C(=O)Nc2nc3c(s2)CCCC3)Oc2ccccc21
",2.7745,0.891859632008,2.8901023840190785
"CCCCCCSc1nnc(-c2ccccc2N)c([O-])n1
",2.8668,0.476867082576,2.7979774665860155
"CC(C)[C@@H]1CCC(=O)N(C[C@@H](CS)c2ccccc2)CC1
",3.9847,0.7872892068899999,3.202943454216109
"CCc1ccc(N2C(=O)C[C@H](Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1
",2.9012,0.509277349265,2.517563977425672
"CN1CCN(C(=O)CCCCc2ccccc2)C[C@]12CCNC(=O)CC2
",2.2123,0.824575052303,3.3883777851485317
"COCC[C@@H](C)C(=O)NC(C)(C)C(=O)OC
",0.7268,0.696016434811,2.8764969496448014
"CN(Cc1nccn1C(F)F)Cn1ncc2ccc([N+](=O)[O-])cc21
",2.6256,0.508771655787,2.85970651237119
"Cc1ccc2[nH]c(SCC(=O)OCc3ccccc3)nc2c1
",3.70682,0.560150073563,1.9929723956482963
"CC(C)C[NH+](Cc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1
",0.78628,0.888885067013,4.38041681662226
"C[C@](O)(CNC(=O)/C=C/c1cccc(F)c1)c1ccc(F)cc1F
",3.141,0.813802340801,2.8189393714128723
"C[C@H]1CCCC[C@H]1NC(=O)N1CCN(CCOc2ccccc2)CC1
",2.9713,0.8835617852940001,2.674350001931792
"C#CC[C@H](C)OC(=O)c1cccnc1OCC(C)C
",2.685,0.5808155219460001,3.034182191958669
"O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1cc([N+](=O)[O-])ccc1Cl
",4.404,0.358362222067,2.17164996034
"FO/C(F)=C(/F)C(F)(F)F
",2.5579,0.428330540919,3.850663597444744
"CN[C@@](C#N)(CN1CC[NH+]2CCC[C@@H]2C1)c1ccccc1
",-0.01222,0.841270469831,4.908189484843397
"C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc2c(c1)OCO2
",3.1017,0.837939177469,2.393585830420001
"CS(=O)(=O)c1ccc(C(=O)c2cc3ccccc3o2)cc1
",3.0673,0.689030711231,1.8938798655429905
"C[C@@H](CN1CCOCC1)[NH+]1CCCCC1
",-0.2241,0.720992357845,4.298797028884115
"Cn1c(C[C@H](O)[C@]2(C)CCCO2)nc2ccccc21
",2.0458,0.922685765116,3.5002373474953323
"c1ccc(C2(Cc3c[nH]c4ccccc34)OCCO2)cc1
",3.6102,0.774231174895,2.4001469171354657
"CC[NH+]1CCN(CC(=O)NC2=c3c(C)cccc3=[NH+][C@@H]2C(=O)OC)CC1
",-4.30478,0.447153811458,4.880459852269215
"CCc1cc(N[C@H](C)C(=O)OC(C)(C)C)nc(-c2ccccn2)n1
",3.2431,0.8355628404809999,2.9003044063779093
"[NH3+]C[C@@H]1CC[C@@H](C(=O)N2CCCC[C@H]2C(=O)[O-])O1
",-2.0931,0.664259578422,4.5129304909075545
"CC[C@H]1CN(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)C[C@@H](C)O1
",3.0994,0.914574645975,4.319320429408078
"O=C(/C=C/c1nc2ccccc2s1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
",2.4303,0.460429871466,2.4259647489185614
"CC[C@@](C)(NC(=O)c1ccncc1F)C(=O)[O-]
",-0.1309,0.8178898286890001,3.3005050373753004
"O=C(Nc1ccc[nH+]c1N1CCCC1)N1CC[NH+](C2CCCC2)CC1
",0.7759,0.8645590625120001,4.3315874108128165
"Cc1ncc(CC(=O)N2CCc3c(c(C(=O)[O-])nn3CC3CC3)C2)c(=O)[nH]1
",-0.8242799999999999,0.76723616257,3.1598853464534065
"CCOC[C@H]1CCCN(C(=O)CCC(=O)c2ccc(C)s2)C1
",3.29452,0.710944481818,2.7754810186768357
"CN1CCN2CCN(C(=O)c3cccc(N4CCNC4=O)c3)C[C@H]2C1=O
",-0.1854,0.8223232344939999,2.941749816100275
"C=C(Cl)COc1ccc(C(=O)OC)cc1OC
",2.6131,0.757704746438,1.9497204279944016
"OCc1ccc(OC[C@@H]2COc3ccccc32)c(Br)c1
",3.4964,0.90870160198,2.7009034816954114
"O=C(NCCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
",3.6217,0.515988971564,1.9479807232000788
"C[C@@H](O)[C@@H](C)S(=O)(=O)CC(=O)Nc1ccc(Cl)cc1
",1.4626,0.8710875618870001,3.0053002192902034
"C[C@H]1CCC[C@@H]([NH2+]C[C@@H]2CCCN(S(C)(=O)=O)C2)[C@@H]1C
",1.0461,0.85525818046,4.515302234961589
"CCOC(=O)CSCC(=O)Nc1cc(F)ccc1F
",2.1996,0.818093906043,1.939295984944636
"O=C(NCc1ccc2c(c1)OCCO2)c1cc2c([nH]c1=O)CCCC2
",1.9549,0.8999412187279999,2.350935113942713
"CC(C)CNC(=S)NC(=O)c1ccc(F)cc1
",2.086,0.8149193919259999,1.8163187557535991
"COc1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(C)(=O)=O)cc1
",-0.7455,0.734918170818,3.200367769024983
"CC(C)C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O
",2.0373,0.8914779528389999,3.0122307425315618
"CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1
",4.1942,0.61027786412,2.7656665497828907
"COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1F
",1.5096,0.643536255504,2.2709618607959245
"O=C([O-])C1=NN=C2C=CC=C[C@@H]21
",-0.7109,0.532032440648,4.70142743775706
"CN(CC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F)C(=O)c1ccccc1
",3.9918,0.76923346034,2.03882908034114
"CCc1ccccc1NC(=O)[C@H](C)S[C@@H](C)C(=O)OC
",2.8707,0.813656003264,2.8124811224391757
"CCC[NH2+][C@@H]1COC[C@@H]1CNCc1cscc1C
",1.13452,0.788709888236,4.776043672171802
"O=C1c2ccccc2C(=O)N1CN1CC[NH+](Cc2c(Cl)cccc2Cl)CC1
",1.9476,0.7960172330320001,3.2520226651347244
"C[C@H]1COC2(CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)O1
",2.6556,0.8531303055249999,3.3221501751675806
"O=C(NCCc1nnc2ccccn12)c1ccc2[nH]cnc2c1
",1.5781,0.6043421950810001,2.39186805351682
"O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)N1CCc2cc(F)ccc2C1
",1.2442,0.7362037048639999,4.182827580798974
"Cc1ccccc1N(Cc1ccc(Cl)cc1Cl)S(C)(=O)=O
",4.26802,0.79688841152,2.0121375475576766
"Cc1cccc(C)c1C[NH2+]C[C@H](C)Cn1cc[nH+]c1C
",1.62716,0.837410826012,4.794718866310796
"COc1ccccc1/C=C/C[NH+]1CCNC(=O)[C@H]1C(C)C
",0.7477,0.853991762228,4.299990651087033
"CC[NH2+]Cc1nc(C[NH+]2C[C@H](C)[C@@H](C)C2)cs1
",-0.1029,0.780076877196,5.816660434529319
"CC(=O)c1ccccc1N1CC(c2ccccc2)C1
",3.4930000000000003,0.7608308969930001,1.8100771486527216
"NC(=O)c1ccc(Sc2nnc(C(F)(F)F)n2N)c([N+](=O)[O-])c1
",1.169,0.4853164038710001,2.652122370703971
"COC(=O)N(C)CCCC(=O)N1Cc2ccccc2N(C)C[C@@H]1C
",2.3319,0.8495839316410001,2.988323986797488
"C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(Cn3cccn3)cc2)C1=O
",3.168,0.40247789991,2.8123522441428084
"C[NH+]1CCC(N)(c2cccc(O)c2)CC1
",-0.1453,0.618931137627,3.9516869649577617
"O=S(=O)(NCc1ccccc1Cn1cccn1)c1ccccc1Cl
",3.0633,0.7248551111920001,2.093836148471624
"COc1cccc([C@H]([NH3+])c2cc(Br)ccc2F)c1
",2.9281,0.921326314204,3.0111018815266584
"CNS(=O)(=O)c1ccc(CNC(=O)c2sc(-c3ccccc3)cc2OC)s1
",3.3233,0.600741899214,2.409028998275268
"CCCN1C(=O)CCc2cc(NC(=O)c3cc(C)n(C4CC4)c3C)ccc21
",4.38134,0.81847586905,2.3278607310687907
"C[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)OCC[N+](C)(C)C
",-1.2379,0.681916681901,4.184687714360844
"CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(Br)cc1
",2.4706,0.775112890047,2.5692349342223317
"CC[C@@H](C)C[C@@H](C)[NH2+]Cc1cc(C(=O)[O-])cs1
",0.9997,0.801149129357,4.880848185365441
"CS(=O)(=O)[C@@H]1CCC[C@H]([C@H](O)[C@@H]2CCCO2)C1
",1.1297,0.8385351209440001,3.997049271968661
"CCOC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)c1ccc2c(c1)OCO2
",-1.401,0.6985198942649999,3.618954098844556
"N#Cc1ccsc1NC(=O)CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O
",3.3320800000000004,0.569396560643,2.5785125116267054
"COC[C@H]([NH2+]C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)C(C)C
",1.0518,0.831804075069,3.983527941944523
"C[C@H](CNc1nc(-c2ccccn2)nc2c1CC[NH2+]CC2)n1cc[nH+]c1
",0.4893,0.714634012502,4.766969523419983
"CCOCCNC(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",1.9475,0.7825372009370001,3.177049491047212
"COc1cc(OC)cc([C@H](O)c2cncc(Br)c2)c1
",2.943,0.930847924796,2.6645894600171705
"O=C(c1ccc(Oc2ccc(Cl)cn2)cc1)N1CCCC1
",3.7633,0.841142270108,1.821728361920192
"CC(C)(C)c1noc(CCc2nc(-c3cnccn3)no2)n1
",1.9923,0.723898509254,2.677967313230713
"CC[C@@H]1C(=O)NCCN1C(=O)COc1cc2sc(C)nc2c2sccc12
",2.93522,0.738039273753,3.25088391173437
"COC(=O)[C@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)C(C)C
",1.98564,0.487534776373,2.6830127801632404
"COc1ccc(C(=O)Nc2cccc(C)c2Cl)c(OC)c1
",3.91792,0.9000574864650001,1.7633759811748764
"N/C(N[C@H]1C[C@H]1c1cccc(Cl)c1)=[NH+]\C1CC1
",0.3432,0.547611210604,4.091995049913935
"CCOc1ccccc1[C@H](O)C(C)(C)[NH+]1CCCCC1
",1.9661,0.8679547459870001,3.920779305871237
"CN(C(=O)CCc1ccccc1O)C1CCN(C(=O)OC(C)(C)C)CC1
",3.1827,0.880035351839,2.2530513746207586
"COCc1ccccc1CNC(=O)CSc1nc(C)n[nH]1
",1.66802,0.7669187070450001,2.5100374665860152
"CCC[NH2+][C@H](C[C@H](C)CC)[C@@H]1CSCCO1
",1.8966,0.74683310332,5.102668463340897
"Cc1cccc(NC(=O)[C@H]2CCCN(c3cnc4ccccc4n3)C2)c1C
",4.10174,0.7351543872220001,2.536602997254421
"O=C(NCC[NH+]1CCCCC1)Nc1cccc(F)c1
",1.016,0.7587415179960001,3.379248104363678
"CCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1
",4.00504,0.419306159844,2.6831911332992764
"CC[C@H](C)CN(C)C(=O)NCC1(c2ccccc2C)CC1
",3.71412,0.8260490838779999,2.8837094443879665
"CSc1ccc([C@@H]2Nc3c(C(=O)NC(C)C)cccc3[C@H]3C=CC[C@@H]32)cc1
",5.3732,0.536662281995,3.4465255102701464
"FC(F)(F)c1ccnc(Sc2nc3ccccc3o2)c1
",4.3928,0.672752816823,2.431834823731519
"Cc1onc(-c2ccccc2)c1C(=O)N1CCc2ccc(O)cc2C1
",3.55412,0.759482120961,2.1954954669458733
"N#C[C@H]1COCCN1Cc1cccc(CN2CCOC[C@H]2C#N)c1
",1.13536,0.83653257868,3.668805090744716
"Cc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1O
",2.81632,0.7734790274760001,1.9758327799668403
"C[NH2+][C@]1(C(N)=O)CCC[C@H]1CCN1C[C@H](C)OC(C)(C)C1
",0.0932,0.776007239603,4.708625470772912
"CC(C)NC(=O)CNC(=O)COC(=O)c1ccc(Cl)c(N)c1
",0.7198,0.535522478726,1.9960148826104849
"C[C@@H](NC(=O)N[C@@H]1CCCC1(C)C)c1nc(-c2cccc(F)c2)no1
",3.8146,0.854834651081,3.3032024240302413
"C[NH2+][C@@H](C)c1cccn1CCc1ccncc1
",1.38,0.835913463624,3.6254588207347966
"CN1C(=O)C[C@H](C(=O)N2CCC(c3nnc4ccccn34)CC2)[C@@H]1c1ccccc1
",2.6549,0.6716805997390001,3.255192587018467
"Cc1ccc(-n2c([C@H](C)Cl)nc3cc(C)cnc32)c(C)c1
",4.64556,0.616527548012,2.8563684420146576
"CS(=O)(=O)N(C[C@H]1CCCO1)C[C@H]1CCCO1
",0.606,0.7425275929359999,3.1912594729908577
"CC(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1)N1CC[NH+](C)CC1
",-0.4038,0.666394502582,3.6175542445993885
"C[C@H]1CCC[C@]1(O)Cc1[nH+]c2ccccc2n1C
",2.086,0.8678727055859999,4.452165217594705
"Cc1cc(C)c(C)c(OCCC(=O)N[C@H](C)C(=O)N2CCOCC2)c1
",1.74426,0.856758542554,2.64456634722978
"Cc1ccc(F)cc1NC(=O)CSc1nc(N)cc(N)n1
",1.81932,0.591340845597,2.1740767769308444
"C[C@@H](C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1
",2.79,0.8001748834710001,2.638041851337361
"COc1cc(C)ccc1OCC(=O)NNc1cccc(Cl)c1
",3.17912,0.791002259737,1.867562811281049
"Cc1ccccc1C(=O)NCC(=O)Nc1cccc(F)c1
",2.5026200000000003,0.905871049322,1.5837987703669825
"CC(=O)N[C@@H](CC(=O)N(C)CC(=O)Nc1c(C)cccc1C)c1ccc(C)cc1
",3.27626,0.742508806952,2.5818449155175074
"Cc1cc(C)n(C(=O)Cn2nc(C)c(Br)c2C)n1
",2.41618,0.8557419480480001,2.5537385029149924
"Cc1ccc(OC(=O)COc2ccc(Br)cc2)cc1
",3.74192,0.617216174503,1.6157848409604156
"Cc1[nH]ncc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1
",2.81642,0.907384317086,2.1408388723145144
"Cn1cnc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1
",0.4899,0.6311026366800001,2.561191431192894
"CCOCc1ccccc1NC(=O)N(C)[C@@H](C)Cc1cccs1
",4.3795,0.782702994816,2.7585360983310623
"C[C@H]([NH+](C)Cc1c[nH]nc1-c1ccc2c(c1)OCCO2)C1(C)CC1
",2.0512,0.887225284468,4.395154541294167
"CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
",1.5796,0.628815314842,2.110447729363152
"NS(=O)(=O)c1cc(C(=O)N(CC2CC2)c2ccccc2)cs1
",2.4523,0.910068616276,2.378930671184236
"CN(C(=O)CN1CCCOC1=O)C1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccccc1
",1.0656,0.852504741429,5.321302024672517
"COc1ccc(C)cc1NS(=O)(=O)c1cccc2cc(C)cnc12
",3.66104,0.7644901178579999,2.066261965872913
"COCCCNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
",2.5684,0.669978314677,2.275076236176641
"CC(C)c1ccc2c(c1)[C@]1(NC(=O)[C@H]3COCCN31)C(=O)N2
",0.7455,0.8162852008,4.189321118263861
"COc1ccccc1N1CC[C@H](CNC(=O)Cc2ccccc2F)C1
",3.0195,0.8678921229180001,2.3903273840190766
"Nc1c(C(=O)NCCC(=O)NC2CC2)sc2ncccc12
",1.277,0.7837397839560001,2.2058900350345163
"CC[C@@H](C)CNC(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-0.4171,0.7524404954189999,3.619223819497005
"COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1OC
",4.6414,0.756095761997,2.9891303819488115
"CCC(=O)N(c1ccccc1)[C@H](CC)C(=O)OC
",2.3812,0.753047873234,2.6186874137087606
"Cc1nc2cc(F)ccc2cc1C(=O)Nc1ccc(N2CCCC2)nc1
",3.92982,0.751371034974,2.1280048740790463
"O=C(NCc1ccco1)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
",3.2915,0.902569163287,2.9594698502495898
"O=C(Cn1c(C2CC2)nc2ccccc21)Nc1ccc(Br)cc1
",4.3149,0.713011740636,1.902143968778029
"CN(Cc1nccn1C(F)F)C(=O)C1CCN(C(=O)N2CCCC2)CC1
",2.1644,0.8198998525,2.630120532667032
"CC(C)OCc1noc(C2CCCCCC2)n1
",3.4324,0.738251219138,2.3654964091560977
"CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C
",3.24254,0.451102551348,2.4557785685535847
"CC[C@@H](NC(=O)N(C)[C@H](C)c1ccccn1)c1ccc(C)c(F)c1
",4.38282,0.846899636487,3.0485132825529067
"CC[NH+]1CCN(c2ccc(C(=O)Nc3cccc(C)c3C(N)=O)cc2)CC1
",1.07102,0.74954673529,3.0651563262104915
"O=C(Nc1ccc2c(c1)C(=O)CCC2)C(=O)N1CCC([NH+]2CCCC2)CC1
",0.8138,0.769516346616,3.5396904588794413
"CCN(CC(C)C)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",0.2804,0.7533494520899999,4.079371464888617
"Cc1ccsc1C(=O)N1CC=C(c2ccccc2)CC1
",3.98602,0.7873761166969999,2.177016591147406
"Cc1nn(C)c(C)c1CCC/[NH+]=C(/N)Nc1cccc2c1CCCC2
",1.35574,0.441944795212,3.212619816891701
"C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1
",3.71517,0.34061325561800004,3.2601772389920813
"CCc1ccc(C2=C[C@H](C(=O)N/N=C/c3ccc(Cl)cc3)N=N2)cc1
",4.228,0.609343768928,3.1667504609421546
"Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)C3CCCCC3)c(N(C)C)nc12
",4.69712,0.663151892411,3.0058558156432365
"O=C(NCCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
",0.6624,0.679790502131,3.1134028849149447
"C[C@H]1C[C@@H]1NC(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
",2.2253,0.735206303784,3.468531725135609
"COc1cc(N[C@@H](C)C(=O)N[C@@H](C)c2ccccc2C)ccc1NC(C)=O
",3.63982,0.67789362729,2.731068904963376
"CC(=O)Nc1cc(NC(=O)CCOc2cc(C)ccc2[N+](=O)[O-])c(F)cc1F
",3.54742,0.5390018317840001,2.2471804191565905
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1
",1.5471,0.614838165085,3.0662572055384576
"Cn1cc(C(=O)NCCCS(C)(=O)=O)c(-c2ccccc2)n1
",1.2516,0.8216144805009999,2.104061818725219
"CCNC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C
",3.2867,0.7856331303090001,3.046192888484037
"CC(C)(C(=O)[O-])c1ccc(C(=O)CCCCl)cc1
",1.9158,0.587884899922,2.5884202336842232
"O=C1C[C@H](c2ccccc2O)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21
",3.4215,0.711694927084,2.7976716840771303
"Cc1cc(S(=O)(=O)N2CCCc3ccccc32)c(C)cc1Cl
",4.09834,0.7971970975309999,2.1137336976659498
"O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc2c(c1)OCCCO2
",3.4188,0.458445859157,2.308563666991306
"CN(Cc1ccc(O)cc1)c1ncc([N+](=O)[O-])cc1C(N)=O
",1.4307,0.642438644763,2.3340925879559884
"C[C@@H](C(=O)Nc1ccccc1Cl)[NH+]1CCCN(c2nc3ccccc3[nH]2)CC1
",2.3385,0.6323772634679999,3.8630694529069824
"Cc1nc(S[C@H]2C[C@H](C)OC2=O)n(CC(C)C)c1C
",2.95204,0.7890117417550001,3.5057779206476702
"CCC[C@H]1C[NH2+]CCC12CCC(C(C)(C)C)CC2
",3.5925,0.753981886628,4.777871106292171
"CC1(C)CC[C@](C[NH3+])(Cc2c(F)cccc2Cl)[C@@H]1O
",2.4308,0.880689967897,4.135834934222331
"C[C@@H](Sc1cccc2cccnc12)c1nc(C2CC2)no1
",4.3485,0.641976588208,2.9498932235078965
"COc1ccc([C@@H]2CCCN2C(=O)Nc2ccc3oc(C4CC4)nc3c2)c(OC)c1
",5.0914,0.611812061865,2.799086048201376
"CC(C)[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1
",1.6276,0.6100245724660001,3.5315958051078904
"COc1ccccc1C[NH+]1CCCC[C@@H]1C(=O)N1CCC(O)(Cn2cc[nH+]c2C)CC1
",0.61032,0.721422392393,4.864028206680097
"CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1N1CCOCC1
",1.73708,0.7774726207699999,2.309531643309816
"C[C@H]1COCCN1C(=O)N[C@H](Cc1ccccc1)C[NH+](C)C
",0.1725,0.835482430236,3.781972637915223
"CCCN[C@@H](C#N)CSC1COC1
",1.01018,0.704541283848,3.655319744005107
"NC(=O)COC(=O)/C=C/c1c(Cl)nc2sccn12
",1.0909,0.681713424302,2.7470391182996075
"Cc1csc(N2CCN([C@H](C)C(=O)Nc3cc(C)on3)CC2)n1
",1.89714,0.92535028035,2.7828116012896427
"Cc1cc(NC(=O)[C@@H]2CSc3nc(C(C)(C)C)cc(=O)n3C2)ccc1Br
",3.97232,0.698997702896,3.2755728637416333
"COC(=O)/C(C)=C/CSc1cc(F)ccc1N
",2.6193,0.387541274884,2.619705712275339
"C[C@@H](NC(=O)CN1CCN(C(=O)[C@H]2CCCO2)CC1)c1ccc(-c2ccccc2)cc1
",2.854,0.7735257174869999,2.7911069793680845
"CCCSc1nc2c(Cl)cc(F)c(NC(=O)OCC)c2s1
",5.1593,0.7288955642110001,2.786950516983893
"O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)c2cccnc2)CC1
",1.6568,0.762997025979,2.2459774810140534
"O=c1[nH]c2c(c(=O)[nH]1)C[NH2+]C2
",-2.3598,0.413519102442,4.467537309001945
"COc1ccccc1NS(=O)(=O)c1ccc(F)cc1F
",2.7742,0.938702546693,1.7560746765103197
"CCSc1ccc([C@@H](C)Nc2cccc(C(=O)OC)n2)cc1
",4.1533,0.615842966099,2.6390428052773314
"Cn1c[nH+]c(S(=O)(=O)[N-]c2nnc(C3CC3)s2)c1Cl
",1.6156,0.862787194056,4.738671428731619
"CS[C@H]1CCC[C@@H]1NC(=O)[C@@H](C)NS(C)(=O)=O
",0.3244,0.777968489604,3.688965031371581
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@H](C)C(C)(C)c1ccccc1
",2.2209,0.8629115401430001,4.051418023615638
"CCOC(=O)c1nn(-c2ccccc2)cc1CN1CCC[C@H](c2nccs2)C1
",3.8851,0.572606928035,2.9827462628615717
"CC(C)N1C[C@@H](C(=O)N[C@@H](C)CC(=O)[O-])CC1=O
",-1.112,0.709691126866,3.5583594218885337
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)cc1C
",2.60384,0.7689235742399999,2.4026875386589435
"CCC[C@H]1CN(C(=O)[C@@H](C)Oc2cccc(C(C)=O)c2)CCO1
",2.684,0.753411499054,2.9138708852779818
"Cc1cnc(COC(=O)c2cc(F)c(F)cc2Cl)o1
",3.27162,0.6313371097689999,2.38007764174937
"COc1ccccc1OCC[NH2+][C@H](C)c1c(C)noc1C
",2.0034400000000003,0.796713432242,3.4888833275966387
"CCC(=O)Oc1ccc(C(=O)Nc2cccc(I)c2)cc1OC
",3.8675,0.434647198283,1.940826792204604
"COc1ccccc1C(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1
",3.1519,0.8318412336100001,2.424736252690712
"Cc1nc(N2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)c(C)c(C)[nH+]1
",1.02226,0.908994316638,4.4759477862420525
"Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1C
",3.5036400000000003,0.443825421823,3.168570919148845
"CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1
",1.8898,0.604938090307,2.2760739422884644
"Cc1ccc(C(=O)CCl)c(Cl)c1
",3.06992,0.526416336991,1.9244901191001451
"COc1cccc(CNC(=O)[C@H](C)Oc2ccc(Cl)cc2[N+](=O)[O-])c1
",3.3405,0.589613659642,2.3899395913769372
"COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
",1.7794,0.738944960362,1.8787989760161192
"C[C@H]1CC[C@H](c2nc(=O)c(-c3ccc(Cl)cc3)c([O-])[nH]2)C1
",3.0675,0.915712085287,3.4793314594312323
"Cn1ccc(CN(Cc2ccccc2)C[C@H](O)c2ccco2)c1
",3.3539,0.71378557638,2.880674531608461
"CN(C1CCCCC1)S(=O)(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",2.9894,0.880189047744,3.9386944015111833
"O=C(Nc1cccc(OC2CCCC2)c1)c1ccc2cncn2c1
",3.908,0.766251324816,2.420702576471058
"CC(=O)Nc1ccc(C[NH2+][C@@H]2CCN(c3cccc(Cl)c3)C2)cc1
",2.6407,0.872678005957,3.299454269558208
"NC(=S)c1ccc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cc1
",2.2015,0.482198360912,1.898083282589217
"C[C@H]1CCN(C(=O)CCOc2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1O
",2.2464,0.655532122835,3.018558213574684
"COc1ccc(Oc2ccnc(-c3cccc(C(=O)NCC(C)C)c3)n2)cc1
",4.3303,0.635686749291,2.073217160047278
"O=C(c1n[nH]c2ccccc12)N1CCC[C@H]2CCCC[C@@H]21
",3.3577,0.855697833793,2.88228099049066
"O=C(N[C@@H](NCc1cccnc1)C(Cl)(Cl)Cl)c1cccs1
",3.359,0.619755993864,2.904988673098595
"C[C@@H](C[NH3+])S[C@H]1CCOC2(CCOCC2)C1
",1.0782,0.82113059823,5.0795752902608005
"CC[NH2+][C@@H](Cc1nc([C@@H](C)OC)no1)C(C)(C)C
",1.3175,0.842709305866,4.589218894065295
"CC1(C)CNC(=O)c2nc([C@@H](O)C[NH+]3CCCCCC3)[nH]c2C1
",0.2141,0.6583481618779999,4.6790210687452625
"COc1nn(C)cc1C(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1
",1.9669,0.603168220499,2.8616272232098137
"CCOC(=O)c1cccc(N[C@@H]2CCCC[C@H]2OC)n1
",2.6278,0.836255137034,2.9715557513190682
"CNC(=O)CC1CCN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CC1
",3.2073,0.867151805108,2.4707561316681907
"COc1ccc(C(=O)N(C)C)cc1NCC(=O)N[C@@](C)(C#N)C1CC1
",1.6173799999999998,0.790456752297,2.8289919649605237
"N#Cc1ccc(-c2noc(-c3cc(-c4ccc(F)cc4)on3)n2)nc1
",3.46438,0.553219339265,2.4759298452388148
"COc1cc(C(=O)Nc2ncc(C)s2)ccc1OCCC(C)C
",4.13732,0.794927837007,2.04894361912768
"CCn1nnnc1COc1cccc(C(=O)NCc2cccc(F)c2)c1
",2.3411,0.704212621616,2.094967951002122
"N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c(C#N)c1-c1ccccc1
",4.15176,0.558306553046,3.0258540440845265
"O=C(Nc1cccnc1Oc1ccccc1)c1ccc(C(F)(F)F)nc1
",4.54,0.710182905298,2.096256516490689
"C[C@@H]1CCN(C(=O)NCc2ccco2)C[C@H]1O
",1.1919,0.8230690909280001,3.0190248576062415
"CCCOc1cc(NC[C@H]2CC[C@@H](C(=O)[O-])O2)ncn1
",-0.0252,0.770922088711,3.7540456298615776
"CC(C)CN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)c(O)c1
",3.3203,0.7466582062989999,2.8251853919701166
"CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(Cl)n1
",3.7587,0.776515952793,2.6962694700651793
"O=C(CNc1ccccc1)NNC(=O)c1cnc([C@H]2CCCO2)s1
",1.8677,0.723566840668,2.9044501606236626
"CC(C)NC(=O)CNS(=O)(=O)c1ccc(C(C)(C)C)cc1
",1.787,0.8763564778280001,1.949419284767833
"CCOC(=O)c1cc(CSc2nc(C(F)(F)F)cc(C)c2C#N)on1
",3.7375,0.567371197995,2.747490828936824
"Cc1ccc(OC[C@H](C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
",3.50012,0.464342538988,2.516464197205892
"COc1ccccc1-n1nnnc1SCC(=O)NC1CCCCC1
",2.2119,0.8092171152140001,2.0949189578361733
"O=C([O-])c1ccnc(-n2cnnn2)c1
",-1.5792,0.600574071582,3.0891498164613687
"COC(=O)[C@@H]1CCN(S(=O)(=O)CCl)C1
",0.0074,0.530550820285,2.8500402054680465
"COc1cc(OC)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1
",0.6559,0.420756210288,3.738324047601559
"CC(C)C[C@@H]1NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O
",1.9227,0.782976235918,2.6175659208162685
"Cc1ccc(-c2csc(N/N=C/c3ccccc3OC(F)F)n2)cc1
",5.16592,0.469285122766,2.233710851561259
"O=C(NC[C@@H]1CN(c2cccc(Cl)c2)C(=O)O1)c1ccccc1S(=O)(=O)C(F)F
",3.0915,0.729548313375,2.8586174155175077
"O=C(c1cccs1)N1CCC[C@@H]1c1ccccc1Cl
",4.3788,0.769915137528,2.3949464200382824
"CC[C@@H](Cc1cccc(Br)c1)C(=O)N(C)C[C@@H](O)C1CC1
",3.2471,0.803577109842,3.256234183647249
"O=C(NCc1cccc2cccnc12)c1csc(-c2ccco2)n1
",3.8813,0.594441000917,2.249328145268459
"Cc1c(-c2csc(NC3CC3)n2)sc2ccccc12
",4.90752,0.70805698795,2.3046632092587824
"Cc1noc(C)c1[C@@H](C)NC(=O)CCC(=O)c1ccc2c(c1)CCCC2
",4.01054,0.7673908629330001,2.8624170703935565
"COc1ccc(/C=C(/Sc2nc(C)n[nH]2)C(=O)[O-])cc1OC
",1.01342,0.6347849888229999,3.2174809864427463
"COc1c(CN(C)[C@@H]2CS(=O)(=O)c3ccc(Cl)cc32)c(C)nn1C
",2.35092,0.828110748926,3.4446004902939915
"CCOC(=O)CC[C@H](C)NC(=O)N1CCC[C@@H]([NH+](C)C)C1
",0.0367,0.699869896539,3.9683273010561546
"Nc1nnc(SCc2cn3ccccc3n2)s1
",2.0603,0.735738804467,2.5508871972251725
"CCOc1ccccc1CNc1cc(Cl)ccc1CS(C)(=O)=O
",3.8954,0.793004876295,2.077726311435372
"CCCc1cc(C(=O)Nc2cccc(C(C)=O)c2)no1
",3.082,0.838505567466,2.0144141470397887
"Nc1c(NNC(=O)c2cccc(Cl)c2)ncnc1Nc1cc(Cl)ccc1Cl
",4.5195,0.430053861993,2.2649178646720287
"CCOc1ccc(CCC(=O)N[C@H]2CCCn3nc(CC)nc32)cc1
",2.8231,0.8342839756139999,2.8663235378652314
"C[C@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(/C(N)=N/O)c(Cl)c1
",0.6903,0.33159435017,4.818150935673755
"O=C(NC[C@H]1CCC[C@H]1O)c1ncn[nH]1
",-0.3045,0.660614944385,3.3241196146053804
"COc1ccc([C@H]2C[C@H](C)N(c3ccc(C(N)=O)nn3)C2)cc1
",1.9665,0.938232134558,3.1239367765501704
"Cc1ccc(S(N)(=O)=O)c(C(=O)N(C[C@H]2CCCCO2)C(C)C)c1
",2.06212,0.880176704156,2.836984395619435
"O=C1CCC[C@H](Oc2cccnc2[N+](=O)[O-])C1
",1.8803,0.594400984235,3.0180504219906847
"COCCC1(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CCCC1
",0.7005,0.687851109842,4.377181785376473
"Cc1cc(C)c(CCNC(=S)NC2CC2)c(C)c1
",2.78086,0.811177870724,2.158665347498978
"COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1-c1nc(C(C)C)no1
",3.97782,0.663557341576,2.182003500299558
"OCC[C@@H]1C[NH+](Cc2cccc3nonc23)CCN1Cc1cccs1
",0.936,0.695725767721,4.360315800923617
"CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccccc1
",1.7808,0.8527475378049999,2.546125172568241
"Cc1[nH]c(N)nc(=S)c1N
",0.61201,0.48961601614,3.3171025027701875
"O=C([C@H]1Cc2ccccc2O1)N(Cc1cccnc1)c1ccc(Cl)cc1
",4.2719,0.6655456983420001,2.6369011838648007
"O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N(Cc1ccsc1)C1CC1
",3.7275,0.716144331409,2.2393904973025567
"CCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1
",4.78568,0.802873991071,2.59497857578506
"C=CCNc1nc(-c2c(C)nc3ncccn23)cs1
",2.75912,0.737209112244,2.7956679645035383
"O=C1OCC2=C1[C@H](c1ccccc1)CC(=O)N2c1cccc(Br)c1
",3.7805,0.718722863224,2.7992910588558644
"C[C@@H]1CCCC[C@@H]1OC(=O)[C@](C)(N)C(F)(F)F
",2.388,0.7690088018960001,3.6788702761268266
"CCOc1c(OC)cc(C[NH2+][C@@H]2CC=CCC2)cc1OC
",2.2746,0.785722272277,3.712031306736144
"COc1ccccc1[C@H](NC(=O)N(C)C1CCCCCC1)c1nccn1C
",3.8823,0.7863135854719999,2.8253383234666707
"Cc1cc(NC(=O)[C@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)on1
",1.81382,0.7682413320029999,3.0810001717190527
"CCOC(=O)[C@@H](CC)c1nc([C@H](C)CC)no1
",2.6398,0.712578362502,3.3704856435594204
"Cc1ccccc1C1=C[C@@H]([C@H]2NC(c3ccccc3C)=NO2)N=N1
",3.78644,0.907752512325,3.9876444314040564
"CC(C)[C@@H]1C(=O)NCCN1C(=O)Nc1cccc(-c2ncon2)c1
",1.7249,0.899796442755,3.164821847760055
"Cc1ccc(Cl)c(O[C@H](C)C(=O)NNc2ccc(F)cc2)c1
",3.69812,0.802401306249,2.405443325962357
"COC(=O)/C=C(/CC(C)C)C(=O)[O-]
",-0.1182,0.4662404069899999,3.1869236660927416
"Cn1cc(NC(=O)Cn2cccn2)cn1
",0.2553,0.799793958703,2.2492873227395163
"Cc1ccccc1CN(C)C(=O)[C@@H](C)[NH2+][C@H](C)C(C)C
",1.94982,0.8523729058439999,3.7018938461934083
"CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1ccc2ccccc2n1
",0.9442,0.895284648283,3.5237668357217693
"COc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2C)cc1
",2.76062,0.886896099674,2.0176798631239627
"CC(C)(CN[C@@H](c1ccco1)c1ccc(Cl)s1)S(C)(=O)=O
",3.4967,0.8489698265700001,3.389305395804969
"Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3Cl)CC2)c1
",2.97404,0.7494266300650001,2.0926119300682338
"C[C@H]1CN(C(=O)c2oc3ccccc3c2CS(C)(=O)=O)C[C@@H](C)S1
",2.9434,0.826648515307,3.4232195762592017
"CCc1ccccc1NC(=O)[C@@H]1CC(=O)NC2=NC(SC)=NC(=O)[C@@H]21
",1.5975,0.8645032120489999,3.781683962491778
"C[C@@H](Oc1cccc(Cl)c1)c1ccnc2nc(N)nn12
",2.4999,0.8003457746379999,2.98444477724197
"COc1cccc(CN2C[C@H]3C[C@@H](c4ccccc4OC)[NH+]4CCC[C@]34C2=O)c1
",2.2247,0.849467233249,4.803258877565182
"CC[C@H]([NH2+]C[C@H]1C[C@H](O)CN1Cc1ccccc1)C(C)C
",1.6198,0.808196625709,4.089402043887575
"BrCc1c(OCc2nccs2)ccc2ccccc12
",4.7702,0.613054874995,2.3150689984695703
"CC[NH+](Cc1cc2ccccc2o1)CC1CCOCC1
",2.2642,0.907091459673,3.832663455619792
"COc1ccc(C(=O)Nc2ccccc2-n2cc(Br)cn2)cc1[N+](=O)[O-]
",3.8039,0.48766369299,2.151447613805073
"CCOc1c(F)cccc1C(=O)Nc1ccccc1-n1cccn1
",3.6624,0.757799049939,2.087342502986674
"O=C(Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1)c1ccc(F)cc1
",2.5002,0.593592852222,2.1694362586944287
"CCOc1cncc(N(C)C2CCC([NH3+])CC2)n1
",0.8646,0.8752394340449999,3.4086027563086567
"CCOc1cc(C=O)cc(Br)c1OCC(=O)N(C)C
",2.1273,0.752860118876,2.23919735981411
"C=CC[NH2+]CC(=O)N1CC[C@@H](CC(=O)[O-])C1
",-2.2757,0.43414045993,4.6564599378760825
"C[C@@H](O)c1cc(F)ccc1OCCCC(C)(C)C#N
",3.5877800000000004,0.7797946871250001,2.8071076705524725
"COc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3OC(C)=O)C(=O)O2)cc1
",3.5271,0.425331710373,2.5417657762220798
"CC(C)[NH+]1CCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1
",1.083,0.876025702903,2.9796411318753027
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1CC(=O)N(C)C1CC1
",-2.3496,0.633748600034,5.27714656983312
"Cc1ccc(F)cc1S(=O)(=O)NCc1ccc(C[NH+](C)C)cc1
",1.25712,0.843483562363,2.8040144982485598
"COc1cccc(/N=C(\O)COc2coc(CN3CCSCC3)cc2=O)c1
",2.8642,0.570378580868,2.8633040683468973
"Cc1ccc([C@@H](C)NC(=O)[C@@]2(C)CC[NH2+]C2)cc1F
",1.28472,0.859324782008,4.039645828757658
"Cc1ccc(C(=O)NC2CCN(C(=O)CC3CCC3)CC2)s1
",2.96752,0.918066197187,2.1916141760453165
"COCCNC(=O)c1ccc(C[NH+]2CCCC2)cc1
",0.2415,0.739743371289,3.2965261463217197
"CC(C)n1cnnc1S(=O)(=O)CCC(=O)Nc1ccc(F)cc1
",1.8006,0.871304588156,2.436256256490317
"CC[C@@H]([NH2+]C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1CCCO1
",2.4656,0.884806489694,3.811599357347678
"CCC[C@H]1CN(C(=O)c2cnc(-c3ccccn3)nc2)C[C@@H]1[NH3+]
",1.0212,0.925660917301,3.678760810977283
"CC1CCN(C(=O)N[C@@H](C)Cc2cccs2)CC1
",3.1206,0.883748770316,2.590955600983671
"CCOc1ccc(F)cc1NC(=O)[C@@H](OC)c1ccccc1
",3.5506,0.866330923272,2.256797395848052
"O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCCC1CC1
",0.2154,0.834847324199,2.3887742956936417
"CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CC[NH+](C)C)cc1
",2.3977,0.33840158398599995,3.4865709671614504
"Brc1ccc(-c2nnn(Cc3nc(C4CC4)no3)n2)cc1
",2.4113,0.7209365392749999,2.450527605299761
"CCS(=O)(=O)N1CCC[C@H]1C(N)=O
",-0.7142,0.6910913509909999,2.7236106942313523
"CC[C@H](CC1CC1)[NH2+][C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.4843,0.8053124049699999,4.762701316653239
"O=C(Nc1cccc(Cl)n1)c1ccc2ccccc2c1
",4.1405,0.690303793645,1.7782020022879887
"CCc1ncc(CN(C)C(=O)Nc2ccc(C)cc2OC[C@H]2CCCO2)s1
",4.23562,0.738524088592,2.982139722068069
"CCc1cc(-c2ocnc2CCl)n(C)n1
",2.3763,0.754205372203,3.2145968550676525
"COc1ccc(C(=O)c2c(C)c3cc(C)ccc3n2C[C@H](O)CN2CCOCC2)cc1
",3.19084,0.5840079917050001,2.850662893402875
"C[C@@H]1CN(C(=O)[C@@H]2COc3ccc(F)cc3C2)CCO1
",1.6241,0.790705830948,3.0468302452461935
"Cc1cccc(OCCC(=O)N2CCC(OCC(C)C)CC2)c1C
",3.73594,0.741014924959,2.1886764320037955
"CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NC1CCC(O)CC1
",1.9578,0.706257974409,2.514180897533812
"N#Cc1ccccc1N1CCCC1
",2.15848,0.650883357401,1.7703004787537662
"Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)o1
",4.00172,0.598752410697,2.2943904128286885
"Cc1c([C@H](C[NH3+])N(C)C(C)C)cnn1C
",0.35172,0.798630629537,4.044639740019134
"CC[NH+]1CCN(Cc2ccc(NC(=O)Cc3cn4ccsc4n3)cc2)CC1
",1.2974,0.681262041083,3.317796653172003
"C[NH+](CCCS(=O)(=O)c1ccccc1)[C@@H]1CCc2ccccc21
",2.0526,0.884360580359,3.734726545243017
"CC(=O)N1CCN(c2ccccc2C[NH+]2CCc3ccc(Cl)cc3C2)CC1
",2.1497,0.8808538035160001,3.5713580268402203
"COc1cc(C)cc(C(=O)NC[C@@H](C)Cn2cc[nH+]c2)c1O
",1.3909200000000002,0.85532225695,3.793742695445333
"C[C@@H](CO)NC(=O)C(=O)Nc1ccccc1COc1ccccc1
",1.7011,0.710045874337,2.376861666764581
"O=C([C@H]1CN(C(=O)C=C2CCCCC2)c2ccccc2O1)N1CCOCC1
",2.5299,0.749710056451,3.1271521096804573
"COC(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cc1
",-0.1829,0.7594959939460001,3.706598940644751
"CNC(=O)[C@H](NC(=O)COc1ccc(F)cc1Cl)c1ccccc1
",2.4614,0.840149009549,2.3857693995936486
"CCN(C[C@@H](C)C#N)C(=O)Nc1c(C(C)C)cccc1C(C)C
",4.94688,0.773093493208,2.879606273905804
"CC[NH2+]C/C(=C\c1ccc2ccccc2c1)C(C)C
",3.4625,0.8231416539399999,3.109082276857851
"O=C(CCNc1ncnc2ccc(F)cc12)NC1CCCCC1
",3.0198,0.880019292369,2.123043791343523
"C=CCN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)SC1=S
",5.2159,0.31671341138,2.4152967754318944
"Cc1c(C(=O)NCC2(c3ccccc3)CCCC2)cnn1C(C)C
",4.01422,0.870340423346,2.4155832564787048
"C[C@@H](Oc1ccccc1C#N)C(=O)Oc1ccc(F)cc1
",3.07028,0.631939961101,2.3763448660581776
"CC(C)n1ncc2cc(C[NH+](C)[C@@H](CO)C(C)(C)C)c(Cl)nc21
",2.0873,0.823508069065,4.445778029824009
"CCC[NH2+][C@@H](Cc1ccccn1)c1ccc(CC)o1
",2.4942,0.828958719698,3.8486390074508687
"Cn1cc(C(=O)Nc2cccc(-c3nccs3)c2)c(-c2ccccc2)n1
",4.4629,0.559006606341,2.1511675461438227
"CC[C@H](C)NS(=O)(=O)c1ccc(C(F)F)cc1
",2.701,0.883465424842,2.5172434989137606
"CC(=O)N(C)c1cccc(NC(=O)NCCC2CC[NH+](C)CC2)c1
",1.1056,0.7654474598800001,3.3212959497994334
"Cc1c(C)n(CC(C)C)c2ncnc(Nc3nccs3)c12
",3.90424,0.7674686641740001,2.642238666064502
"CC[C@H]1Oc2ccc(NC(=O)c3cccc(F)c3)cc2CN(Cc2cccc(OC)c2)C1=O
",4.7864,0.563127892274,2.7502048364484115
"CC(=O)c1cc(F)c(N2CCc3ccccc3C2)cc1C
",3.89942,0.7534668095129999,2.1204686530266947
"O=C(C[NH+]1CCC(O)CC1)NCCCC1CCCCC1
",0.5027,0.634513049925,3.5511590314657084
"CC(=O)Nc1ccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1
",3.9879,0.835264324022,2.0861267606521667
"Cc1n[nH]c(C(=O)Nc2cccc(OC(F)(F)F)c2)n1
",2.26402,0.908549347244,2.532456214971859
"COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1
",3.6173,0.541037493875,1.996877290656741
"CN[C@@H]1C(=O)Nc2cc(N3CCCNC(=O)C3)c(Br)cc21
",0.988,0.752078398339,3.3496989729682163
"CCCN(C1C[NH2+]C1)S(=O)(=O)c1cc(C)c(Br)s1
",1.16532,0.873866797374,3.805122156761145
"CCN(CC(C)(C)O)C(=O)Cn1nnc(-c2ccccc2)n1
",0.9595,0.8714726846899999,2.4274603054843613
"CC[C@H]1CC[C@H]([NH+]2C[C@H](C)N(CCOC)[C@H](C)C2)C1
",1.189,0.8172569221160001,5.1343286138670345
"O=C(Cn1cccn1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
",2.8769,0.759605704064,2.5826564313684908
"CCCCS(=O)(=O)Nc1ccc(C)c(N2CCCC2=O)c1
",2.66362,0.874802880887,2.1833656363472898
"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccco2)on1
",5.2245,0.599577651356,2.448899766411825
"O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CC(=O)N(Cc2ccco2)C1
",4.0577,0.449847280021,3.08557104107488
"O=C(C[NH+]1CCC[C@H](C(=O)Nc2ccccc2)C1)N[C@H](c1ccccc1)C1CC1
",2.1875,0.6784886640610001,3.8947556787445583
"C[C@@H]1CC[C@H](NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c2ccccc21
",3.6308,0.82894542963,3.406034324400068
"C[NH2+][C@@]1(CO)CCC[C@@H]1CC[NH+](C)C1CCCCCC1
",0.3384,0.6187002276269999,5.501408576906268
"CN(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1
",4.313,0.8524109237180001,2.415611699085201
"O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1/N=C/c1ccc(Br)cc1
",5.4469,0.321757719874,2.4723667406416023
"CC(C)c1cccc(N(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
",3.0386,0.805111780954,2.0448443424515563
"CC[C@H](CCO)NC(=O)Nc1nnc(Cc2ccc(C)cc2)s1
",2.71982,0.7229065986300001,2.7551448557275133
"Cc1ncccc1NC(=O)C[C@@H](O)c1cccc(F)c1
",2.59132,0.898094276472,2.5242858992778303
"O=C(COc1ncnc2c1cnn2-c1ccccc1)NC[C@@H]1CCCO1
",1.4895,0.728938740423,2.7571895034399616
"C[C@@]1(C(=O)NC2CCCCC2)Cn2c(ccc2-c2ccco2)C(=O)N1Cc1ccc2c(c1)OCO2
",4.3404,0.568553489908,3.2795239210390035
"CN1C(=O)[C@]2(CCN(C(=O)Nc3ccc4c(c3)OCO4)C2)c2ccccc21
",2.5673,0.841337024519,3.3027575474637216
"CCN(C(=O)c1ccc(-c2n[nH]c(C)n2)cc1)[C@@H](C)CS(=O)(=O)CC
",2.06542,0.814754878135,3.0418384699919283
"COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cc(C)ccc2C)cc1
",4.06634,0.612554738636,2.5569294286999096
"COc1cccc([C@H]2CC[NH2+]C[C@H]2c2ccc(Br)cc2)c1
",3.2922,0.890402878814,3.663505080308826
"CC(C)Cn1nc(C(=O)NCc2nc3ccccc3s2)c2ccccc2c1=O
",3.5922,0.5490014107810001,2.2450721600472767
"Cc1nn(-c2ccc(F)cc2)c(C)c1C[NH+](C)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",2.45644,0.909930949525,4.451286033928917
"CN(C)c1ccc(C[NH+](C)Cn2c(=O)oc3ccccc32)cc1
",1.3329,0.78142703492,3.5181488793961506
"CC(=O)NCCc1ccc([C@H](C)[NH2+]C[C@H]2CC(=O)Nc3ccccc32)cc1
",2.1156,0.704811285909,3.6843919548864257
"COC(=O)c1cc2ccccc2s1
",2.6879,0.646443615379,1.7957291470982233
"COc1ccc(Cl)cc1CNS(=O)(=O)Cc1ccccc1
",2.9682,0.879420353002,1.8340151980071369
"CC[NH2+][C@@H](C[C@H]1CCCO1)[C@@H]1CCO[C@]2(CCSC2)C1
",1.8097,0.8467298602779999,5.533577333852977
"CCCN1CC(=O)C(c2n(C)c3ccccc3[n+]2C)=C1N
",0.9248,0.866187256158,2.997168554119172
"CCOc1c(C)cc(S(=O)(=O)NC[C@](C)(O)C2CC2)cc1C
",2.14144,0.8072684777019999,2.9412107782387427
"O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCO[C@@H](c3ccccc3)C2)c(Cl)c1
",4.7706,0.567046634898,2.848286769428176
"CC1(C)CN(C(=O)NC2CCC(O)CC2)C1(C)C
",2.1199,0.7557168317209999,2.9942481182996072
"COc1c([C@H](O)c2cncnc2)c(C)nn1C
",0.60882,0.857581252568,3.3153919113523864
"C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc3ncsc3c2)[C@@H]1C
",3.394,0.844736317446,3.2134735612133505
"O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1
",2.6567,0.7473562534899999,1.7879742754318926
"C=Cn1cc(C[NH+](C)Cc2cc(=O)[nH]c3ccccc23)c(C)n1
",1.3484200000000002,0.755510925338,4.078091601289643
"Cc1cc(C)c(C(=O)Nc2cccc([S@@](C)=O)c2)c(C)c1
",3.60156,0.91750746689,2.619116731837357
"Cc1nc(CN2CCO[C@@H](/C(N)=N/O)C2)cs1
",0.39872,0.361466936555,3.2914225373752988
"O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccc(F)c(Cl)c1
",3.4806,0.742271199896,2.0651860753435334
"C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21
",3.6462,0.636305708009,2.7975018479876153
"CC(C)NC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)CC2CCCC2)c1
",4.6331,0.750386007521,2.5328757350492364
"COCc1cccc(CN2CC[C@H]([NH3+])[C@@H](C)C2)c1
",1.2853,0.883156468541,3.422008656508732
"C[C@H](NC(=O)CSc1ccccc1)c1ccccc1Br
",4.4186,0.774525056211,2.23959457481282
"O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C[C@H](O)c3ccc(Cl)cc3)CC2)c1
",2.2881,0.563116996884,2.568568012031726
"C[C@H](Sc1nncn1C)C(=O)Nc1ccc(-n2cncn2)cc1
",1.5151,0.720521632517,2.75165543130578
"C[C@@H](CCc1cccn1C)NC(=O)N(C)CCS(C)(=O)=O
",1.0322,0.8280644914849999,3.1052747133295497
"COc1cccc([C@H]2C=C(C(=O)[O-])Nc3nnnn32)c1OC
",-0.6609999999999999,0.825382006321,3.8345889591234856
"C[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1sc2c(c1C#N)CCCCC2
",3.5978800000000004,0.464448297616,2.9902610165630485
"COC(=O)C1(NS(=O)(=O)N2CCC[C@@H](C)C2)CCCC1
",1.0385,0.798238033048,3.0381039012758304
"O=C(Nc1ccncc1)N1C[C@H]2CC=CC[C@H]2C1
",2.5115,0.769192149185,3.1897583534266865
"COc1ccc(NC(=O)Nc2ccccc2OC)c(Cl)c1
",4.0012,0.865537505059,1.6303992918793675
"CCC1([C@H](Cl)Cc2ccncc2)CCCC1
",4.2019,0.687264932375,3.256428803792774
"CC[C@H](NC(=O)Nc1ccc2c(c1)C(=O)CCC2)c1ccncc1
",3.8734,0.8679756516320001,2.681656945143491
"COc1ccc(C)cc1C[C@](C)(O)c1cc(F)cc(F)c1
",3.73202,0.903475105348,2.676447096209829
"CN(Cc1ccccc1)S(=O)(=O)N(C)C1CCC([NH3+])CC1
",0.8481,0.8893013335169999,2.9190428246762004
"CS[C@@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1
",3.16248,0.6656992129779999,3.3736049333685774
"CC(C)C(=O)NCCC[NH2+][C@@H]1CCCOc2c1ccc(Cl)c2Cl
",2.9328,0.759930292079,3.8463154400470376
"CC[C@H]1CC[C@](C[NH3+])(C[C@@H]2COc3ccccc32)C1
",2.9911,0.878454707237,4.210291728719878
"Cc1cc(-c2cncnc2C2CCN(C(=O)c3cnn(C(C)C)c3)CC2)on1
",3.23722,0.67922997285,2.8309946600472777
"Cc1ccccc1C(=O)Nc1ccc(-n2cccc(C(=O)NC3CCCCCC3)c2=O)cc1
",4.85082,0.5292284111469999,2.1358008834547992
"C[C@@H](CN1CC[NH+](C)CC1)Nc1ccc2ncccc2c1[N+](=O)[O-]
",0.7737,0.6360443188139999,3.902420716538336
"NNC(=O)COc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
",2.3184,0.423825862616,2.025597390022796
"CSc1nc(C(C)C)nc(C)c1C(=O)N1CCC[C@@H](N2CCCC2=O)C1
",2.85732,0.592653240396,3.1399748680753268
"Cc1ccc(-c2cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c3ccccc3n2)o1
",3.3428,0.417221485506,2.622443263507422
"COc1cc(F)c([C@H](Br)c2ccc(SC)cc2)c(F)c1
",5.1796,0.528671316912,2.783085439737368
"COc1ccc(CNC2CC[NH+](CCN3CCOCC3)CC2)cc1Cl
",0.8177,0.758992339861,3.303381689285178
"CS[C@@H]1CC[C@@H](NC(=O)Nc2ccc3nc(C4CC4)oc3c2)C1
",4.1108,0.8511242483339999,3.3171202515367235
"Cc1ccc(/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2)cc1F
",1.5016,0.639219207918,2.6783725879559874
"CC[C@@H](C)NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O
",2.2004,0.5769530401590001,3.421728929911401
"CCOCC(=O)NNC(=O)/C=C/c1cccc(F)c1
",1.0228,0.626022145771,2.1352564906943283
"CCC1(C[NH2+][C@H](C)CSC(C)(C)C)CC1
",2.6602,0.739222447077,4.497114296232152
"CCc1nnc(CS(=O)(=O)Cc2ccc(C(C)C)cc2)n1C
",2.6159,0.817694215891,2.418664895648295
"O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)OC[C@@H]1CCCO1
",3.6498,0.7340223647,2.668394393835788
"Cc1cc(C)n(C[C@H](C)C(=O)Nc2cccnc2)n1
",2.16974,0.916886642152,2.5996405485512786
"O=C(c1ccncc1)N1CCC[C@H](c2nncn2-c2ccccc2)C1
",2.6821,0.736055953228,2.7260607520024465
"CC(C)C[C@@]1(C)C[NH+]=C(N)N1c1ccccc1Br
",1.4692,0.8964766706739999,4.092014258292748
"Cc1nn(C)c(C)c1NC(=O)CNc1cccc(Cl)c1OC(C)C
",3.52814,0.816462232795,2.3432486619781834
"O=C(CS(=O)(=O)c1cccc[n+]1[O-])NCc1ccccc1F
",0.5492,0.654732668043,2.51150418946923
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)c1ncn(-c2ccccc2)n1
",1.7408,0.7074180398909999,3.290784231068791
"Cc1sc(-c2ccco2)nc1C(=O)Nc1ccc(C#N)c(Cl)c1
",4.4889,0.7264441988979999,2.4031575244531247
"CCNC(=O)c1ccc(N[C@@H]2CC[C@@H](C)C[C@@H]2C)[nH+]n1
",1.882,0.888250060261,4.402372761405979
"O=C(c1ccsc1)[C@H]1CCCc2cccnc21
",3.4459,0.740202537899,3.0593428835291463
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCC12CCC[NH+]1CCC2
",1.9346,0.8792266222600001,3.875250408255116
"C[NH+](C)Cc1ccc(C(=O)N2CCO[C@H](CCc3ccccc3)C2)o1
",1.3979,0.8714948921060001,3.4347619994036918
"Cc1cc(C(=O)NC2CC[NH+](Cc3cnc4cnccn34)CC2)c(C)o1
",0.91644,0.741308891004,3.7466147202328908
"O=C(Cc1cccs1)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
",5.0323,0.299668256171,2.8857806266793204
"FC(F)(F)c1ccc(O[C@H]2CCN(Cc3ccnc(Cl)c3)C2)nc1
",3.8021,0.7563185889380001,2.8757182278505558
"CN(C)C(=O)c1ccc(F)c(NC(=O)N2CCOC[C@@H]2C2CC2)c1
",2.1702,0.923779712978,2.8333498609233634
"CCCCCC(C)(C)C(=O)Nc1cc(C)nn1C
",3.27352,0.7755017506309999,2.3937490798380683
"CCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
",0.3173,0.5615073613620001,2.3925778411120118
"Cc1nc(NC(=O)c2ccc(-n3cnnn3)cc2)sc1-c1ccccn1
",2.74152,0.595406234148,2.3251171412855243
"CCc1c(C)nc2nc(-c3cccnc3)nn2c1[O-]
",1.1307200000000002,0.693385207881,2.9071745845501566
"CCCC(=O)N1CCC[C@@H](C(=O)N[C@H]2C[C@H]2CCC)C1
",2.3299,0.8125758441680001,3.2518983108565283
"CS(=O)(=O)[N-]c1ccccc1C(=O)N1CCO[C@H]2CCCC[C@@H]21
",2.435,0.8483519232089999,3.8597959481478035
"CCN(C[C@@H](C)C#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-0.5249199999999999,0.733239282297,4.1295347577429755
"COc1ccc(Cl)cc1NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(C)cc2)S1
",4.09572,0.772970653758,2.7352440125144635
"COC(=O)c1ccc(NC(=O)C(C)(C)F)cc1
",2.1598,0.824958260552,1.906731197225172
"CC[C@H](c1ccccc1)S(=O)(=O)[C@@H](C)c1ccc(Cl)cc1
",4.9671,0.7458117656569999,2.993862970468413
"CCCn1cc[nH+]c1C[C@H](N)C1([NH+](C)C)CCC(C)CC1
",0.6754,0.810305491259,5.198230510980174
"CC[C@H](N[C@@H](C)C(=O)OC(C)(C)C)c1cnn(C)c1
",2.191,0.83338654676,3.2402722192902047
"CCNc1nc(Cl)nc(NC2CCCCC2)n1
",2.7014,0.862358742835,2.293716817319364
"Cc1nnc2n1CCC[C@@H]2NC(=O)N(C)[C@@H](C)c1ccccc1
",2.82402,0.941082240099,3.2125521611655565
"C=CCn1c(SCCO)nc2sc(-c3ccccc3)cc2c1=O
",3.3954,0.414615440998,2.4033159967500577
"CCSc1nnc2c(n1)O[C@H](C(=O)c1ccccc1)Nc1ccccc1-2
",3.6639,0.5440001150580001,3.140285394391116
"CNc1nc2sccn2c1S(=O)(=O)N1CCO[C@H](C#N)C1
",0.35058,0.8926594773280001,3.7247232232941623
"C[C@H]1CC=CC[C@H]1COC(=O)CCc1nc(-c2ncccn2)no1
",2.6047,0.5926070406,3.4631699259095523
"Cc1cc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
",2.81952,0.618322588328,2.2141327442246954
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1F
",2.33622,0.848512257962,1.9995162452388302
"Cc1nc([C@H](C)NC(=O)c2ccc3nc(-c4ccc(F)cc4)cn3c2)n[nH]1
",3.05792,0.575742655125,2.980562699091047
"COc1cc(C)ccc1OCCCOc1ccc(Br)cc1
",4.61402,0.651703622033,1.6620205435090918
"COc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1Cl
",3.1978,0.859725881855,1.9700078233634637
"C[C@H](CNC(=O)c1ccc(Br)s1)c1cccs1
",4.1056,0.864367402719,2.7985744604522225
"COc1cccc([C@H](C)CC(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1
",1.9032,0.8706540179960001,5.17096645359007
"COC[C@@H](C)Nc1nc(-c2cccnc2)nc2c1CC[NH2+]C2
",0.6049,0.8615075666040001,3.883498543490732
"CCC[NH2+][C@@]1(C(N)=O)CCC[C@H](n2nc(C)cc2C)C1
",0.8125399999999999,0.850038083507,4.501328162066216
"COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2cccc(C)c2C)cc(OC)c1OC
",5.32616,0.369091842919,2.510899263309456
"CCC([NH3+])(CC)C(=O)N(C)c1ccccn1
",0.8451,0.8333956530679999,3.326236847441355
"COc1cccc(N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)c(C(=O)[O-])c3)CC2)c1
",2.7767,0.620740195537,2.3246444823866628
"CCc1ccc(CC)c([C@H](NC)C(F)(F)C(F)F)c1
",3.9723,0.748835764366,3.2884384759823364
"C/C(=N\NC(=O)COc1ccc(C(C)C)c(C)c1)c1ccc(N)cc1
",3.61982,0.466990312903,2.1393870221298212
"C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc[nH]2)[C@@H]1C
",2.1124,0.8318640149459999,3.254882651515868
"C=CCn1/c(=N\C(=O)Cc2ccc(S(=O)(=O)CC)cc2)sc2cc3c(cc21)OCO3
",3.0811,0.538900245261,2.7011855259508604
"Cc1cc2c(c3c1C(=O)/C(=C/c1ccccc1Br)O3)CN(C[C@@H]1CCCO1)CO2
",4.7046199999999985,0.599168953365,3.4172476627702544
"COc1ccccc1C1(C(=O)NCC2(c3ccc(F)cc3)CCOCC2)CC1
",3.7305,0.803268036327,2.476453506201123
"COc1ccc(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3C)CC2)cc1
",0.98302,0.839014928072,2.8898360517481105
"COc1cc(C[C@H]2CC(C(=O)N/N=C\c3ccccc3F)=NO2)c(OC)c2c1OCO2
",2.4093,0.536155118766,3.416144890338524
"CNC(=O)C12CC3CC(CC(C3)C1)C2
",1.9488,0.6810936971259999,3.635872130157395
"CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(Br)cc2)c1=O
",2.2282,0.6455851324149999,2.9498609268199867
"CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1nncs1
",1.8871,0.8237812968350001,2.721616844247352
"COCCN(CC(F)F)C(=O)C1(c2ccc(F)cc2F)CCCC1
",3.5167,0.690388661655,2.7286880487452616
"CC(C)=C[C@@H]1[C@@H](/C([O-])=C(\C#N)C(=O)Nc2ccccc2)C1(C)C
",3.00148,0.397695060701,3.657700716233317
"CC[C@@](C)([C@H](O)Cc1cnn(C)c1)[NH+]1CCCCC1
",0.561,0.833479479534,4.752451958042017
"Cc1cccc(Cl)c1NC(=O)c1cccc(N2CCOC2=O)c1
",3.85732,0.899750014254,2.040288175340697
"CCn1cnnc1[C@@H]1CCCN(c2ccc(S(=O)(=O)NC)cc2F)C1
",1.7292,0.877225988047,3.0043828785245728
"C[C@@H](C#N)CNC(=O)C(=O)Nc1cc(F)ccc1Br
",1.80258,0.836195737463,2.762447037068309
"COc1ccc(O)c([C@@H](C)NC(=O)NCc2ccc([N+]3=CCCC3)cc2)c1
",3.4698,0.668898626791,3.279761899890248
"C[C@H](O)CN1CCN(C(=O)[C@H]2CCC[NH+](Cc3cccnc3)C2)CC1
",-0.5985,0.778080712062,4.2364881472461295
"COc1cc(CN2CCN(c3nc(C)ns3)CC2)ccc1OC(=O)C1CC1
",2.4927200000000003,0.555655685171,2.396026461338522
"C[C@@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCC[C@H](O)C1
",-0.0005999999999990001,0.828015762976,4.304127454578579
"COc1ccccc1CNC(=O)[C@@H](C)Sc1cccc(F)c1
",3.6313,0.8049305462880001,2.2911023586272083
"Cc1ccc([C@@H](NC(=O)c2cnccn2)c2cccs2)cc1
",3.36592,0.7884096168989999,2.5462932550291937
"CC1=NC2=C(C(=O)CCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C1C(=O)OC[C@H]1CCCO1
",4.35,0.5916641798110001,3.810380084127181
"Cc1nc2sccn2c1C[NH+]1CCC(c2cnn(C)c2)CC1
",1.40022,0.801621225505,4.016594270648294
"CCn1nc(C)c2nc(CCCl)n(C3CCCCCC3)c21
",4.23772,0.6002771345579999,2.7755743896629386
"CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N(C)CCC#N
",2.59548,0.763262483121,3.9326981139192383
"Fc1cccc(F)c1NC(=S)NC1CCCCC1
",3.5839,0.7833322950660001,2.0084796793855784
"COc1cccc(C(=O)NCC2(O)CCCCCC2)c1F
",2.6494,0.836605353252,2.216713503091883
"CS(=O)(=O)c1ccccc1C(=O)NCCc1ccccc1
",2.0626,0.923480703949,1.6524968146955334
"C[C@@H]1CC(C(=O)NCc2nncn2C)C[C@@H](C)O1
",0.6349,0.872266427255,3.3791731632960627
"C=CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC
",3.961,0.757757720248,2.6836092754318948
"C[C@H]1CN([C@@H](C)c2cccc(N)c2)S(=O)(=O)C1
",1.6113,0.8226341904600001,3.641060559947378
"N#CCCN(Cc1ccco1)C(=O)c1cc(F)ccc1O
",2.68038,0.913390313997,2.285665002439993
"C/[NH+]=C(\NCc1ccc(C)c(F)c1)NCC1CC[NH+](C)CC1
",-1.19558,0.439870973663,4.13839680631827
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1C[C@@H]1CCCCC[NH2+]1
",-0.3661,0.7267739765250001,6.045065103374388
"Cc1cccc([NH+](C(C)C)C(C)C)c1
",2.32822,0.750425794242,3.6076901491017015
"O=C(N/N=C/c1ccc(F)cc1)c1cnccn1
",1.3796,0.661762770081,2.0449722307256426
"C[C@@H](CCS)CCN1C(=O)CC(C)(C)C1=O
",2.1176,0.595305984717,3.336850447366592
"COC(=O)c1sc2ccccc2c1NC(=O)CS(=O)(=O)c1ccc(F)cc1
",3.2394,0.509840719495,2.2262761156841755
"CC(C)[C@H]1N=N/C(=N\C(=O)Cn2ccc3ccc(Cl)cc32)S1
",4.3584,0.801707343275,3.855300125376586
"C[NH2+][C@H]1[C@H](CN2CCc3ccccc3C2)CCC1(C)C
",2.0427,0.8974206181509999,3.906827006379795
"O=C(CCCCl)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O
",4.3663,0.329256428767,2.3515684626121782
"Cc1cc([C@H](C)NC(=O)NCc2cccc(F)c2)c(C)s1
",4.06444,0.84602675895,2.524626532200335
"Cc1ccccc1CCNC(=O)[C@H](C)N1CCN(C2=[NH+]C[C@H](C)S2)CC1
",0.23172,0.792678469458,3.773638960655543
"CCOc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccnc2)c1
",3.6838,0.357014260805,3.2277855952471466
"Cc1ccc([C@H](C)NC(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)o1
",3.53566,0.888004706738,3.4306872314318277
"Cc1ccc(C(=O)/N=C(/[N-]c2cccc(C)c2)Nc2nc(=O)c3c([nH]2)CCCC3)cc1
",4.57924,0.462394083564,3.3035652420639368
"CN(C)c1ccc([C@@H]2C[C@@H]2CO)cc1
",1.8484,0.793011915644,2.8157549857181787
"COC[C@H](C)[NH+]1CCN([C@H](C)c2cccc(Cl)c2)CC1
",1.6364,0.8972829043889999,4.232703741486793
"CCN(CC)C(=O)/C(C#N)=C\c1cc(C)n(CC(C)C)c1C
",3.53632,0.58188024557,2.61357879485254
"CC(C)=CC[NH+]1CCCC[C@H]1C(=O)[O-]
",-0.8601,0.626836044216,5.462610420162278
"Cc1nc([C@@H](C)[NH2+]C2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cs1
",3.09342,0.793226163477,3.5536406211689684
"CC(C)[NH+]1CCC(NC(=O)c2cn(-c3ccc(F)cc3)nn2)CC1
",0.5919,0.877674779383,3.3538678718633204
"O=C([O-])c1cc2c(Cl)c(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1
",2.309,0.66984865579,2.972045313639485
"COc1cc(CNC(=O)NCC[NH+]2CCC(OC)CC2)ccn1
",-0.4169,0.661104106787,3.5794817310157923
"C[C@H]([NH2+]C1CCC(NS(C)(=O)=O)CC1)c1ccco1
",0.7644,0.8534378165000001,3.9722907662581
"C[C@H]1CN(Cc2ccc(C(=O)N(C)C[C@@H](C)c3ccccc3)cc2)C[C@H](C)O1
",4.1715,0.724554299974,3.0574841830933965
"CCCn1c(C)nnc1CS(=O)(=O)c1cc(C)ccc1C
",2.58726,0.8492245908670001,2.349876818812737
"COc1cc(OC)c(-c2nc3cnccn3c2NCc2ccccc2)cc1OC
",4.0342,0.495174919486,2.336091844598148
"CC(C)N(C(=O)CN1C[C@@H](C)OC[C@H]1C)C(C)C
",1.741,0.773731415027,3.3128023024122664
"CC(C)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
",2.7612,0.757408958364,2.8984874939091885
"COC(=O)C[C@H](NC(=O)[C@H](C)OC)c1cccc(Cl)c1
",2.0953,0.820410415694,2.8032144557725083
"CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(CC(=O)NC(C)(C)C)c3ccccc32)C2=C1CC(C)(C)CC2=O
",2.31498,0.667507815587,4.106359885917404
"C[C@H](N[C@@H]1CCN(c2cnn(C)c2)C1=O)c1ccnc(Cl)c1
",1.9246,0.87977766065,3.453693729726637
"C#CCN(C(=O)NCc1c(CC)noc1CC)[C@@H]1CCS(=O)(=O)C1
",1.1313,0.784091884639,3.6384974133709154
"Cc1cc(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)ccc1Br
",3.53732,0.7483949355380001,2.846169163969813
"c1coc(CNC2=[NH+]CCC2)c1
",-0.3579,0.6508209023579999,3.9527761767924527
"CC[NH2+][C@@H](C)[C@@H](CC)c1ccc(OC)cc1
",2.1606,0.78659588486,3.6865908420231097
"CCOC(=O)CCC(=O)Nc1c2c(nn1-c1cccc(C)c1)CS(=O)(=O)C2
",1.89092,0.758398539822,2.6104847310687913
"CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC[C@H](C)C4)CC3)cc2C[C@H]1C
",2.6433,0.7112370302869999,3.132750843411018
"C[C@H]1C[C@@H](NC(=O)c2ccc(-n3cncn3)cc2)CN1c1ccccc1
",2.6645,0.785067479339,2.9282795668487798
"CCC(CC)([C@@H](NC)c1ccc(F)c(C)c1)[NH+](C)C
",2.09792,0.8100307258120001,4.029340629828491
"CC(C)NC(=O)CCCC(=O)O[C@H]1CSCc2ccccc21
",3.2126,0.805065814296,2.9606241948554946
"Cc1nn(-c2ccccc2)c(NC(=O)c2ccco2)c(-c2ccccc2Cl)c1=O
",4.70662,0.509573977505,2.2816070901959233
"COC(=O)[C@H](CNC(=O)Nc1nccs1)Cc1ccc(O)cc1
",2.0021,0.704704391118,2.7292695894553245
"COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H](C)CCC1CCCC1
",2.4313,0.785303969625,2.5517190916925934
"[NH3+]C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2
",0.6519,0.867131111879,3.062169916541777
"C[C@@H]1C[C@@H]([NH3+])CN(CC(=O)Nc2cccc(Cl)c2)C1
",1.2308,0.886495396483,3.3343001438185063
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(OC)c(OC)c2)cc1OC
",4.1079,0.467709836615,3.544298737156412
"C[C@@H](C1CCN(C(=O)[C@H]2C=C(COc3ccccc3)N=N2)CC1)N1CCOCC1
",2.7430000000000003,0.735179238955,3.7180042153864594
"CCc1nn(-c2ccc(OC)cc2)c(O)c1C1=C(N2CCOCC2)C(=O)N(c2ccc(F)cc2)C1=O
",2.9047,0.5243419776470001,2.7589738515447486
"CCC[NH2+][C@@H](c1ccsc1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",2.366,0.876429052488,4.680826332834551
"Cc1cccc2cc(CN3CC[C@](O)(c4ccccc4)C3)c(-c3cccs3)nc12
",5.36522,0.484114318744,2.9370639200423945
"NC1=[NH+]C[C@]2(CCOC2)N1C1CCCC1
",-1.2009999999999998,0.602519021243,4.863752197705571
"CN(C)c1cc(C(=O)N[C@@H](CO)c2ccccc2F)ccn1
",1.7501,0.889645594651,2.6696370207921185
"O=C(NCc1nccc2ccccc12)Nc1ccc(F)c(Cl)c1
",4.349,0.718799891174,2.0027006121346744
"COC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1
",3.8614,0.455754551775,1.9659136890478592
"C[C@H]1CC=CC[C@H]1COC(=O)c1cccc(CN2CCCC2=O)c1
",3.5681,0.598515296792,3.1295398255751032
"COc1ccc(NC(=O)/C=C/SC)c(OC)c1
",2.519,0.817902033328,2.2470459599092947
"O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",3.9456,0.730569697193,2.8249733949771016
"CC(C)Oc1ccc(CNc2cnn(CC(F)(F)F)c2)cc1
",3.8447,0.852609400114,2.287414403845018
"CCCOc1nc(Oc2ccc(C)c(C)c2)ccc1N
",3.86174,0.868811202333,2.1216699162705592
"C[C@H](O)[C@H]1CCC[NH+](CCc2ccccc2Cl)C1
",1.5582,0.8590182582960001,4.47810573072656
"CCC[C@@H](C)[NH+]1Cc2cccc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])c2C1
",1.3774,0.6209094257810001,4.751584778977551
"Cc1cc(Nc2ccccc2)nc(SCC[NH+](C)C)n1
",1.76522,0.632718433608,3.089692313610061
"CC(C)CC(C)(C)CNS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
",2.6013,0.786388103897,2.641903809907177
"COc1cc(OC)cc(-n2nnc(C(=O)[O-])c2C)c1
",-0.04358,0.7901965738050001,2.639583854767121
"COc1ccc(F)cc1NC(=O)N(C)[C@H]1CCC[C@@H](C)C1
",3.8767,0.88924003355,2.828141219805284
"CS(=O)(=O)c1cccc(OCc2c(F)cccc2Br)c1
",3.5707,0.8179733340559999,2.0411090821047235
"O=C(COC(=O)c1ccc(Cl)cc1)NCc1cccc(Cl)c1
",3.4666,0.831294377914,1.6161546226954415
"CC(C)(C)[C@@H](O)c1c[nH]nc1-c1ccc(F)cc1
",3.2953,0.8415425651649999,3.1206896115109606
"O=S(=O)(Cc1sccc1Br)C[C@@H](O)c1ccc(Cl)cc1
",3.8124,0.81156028624,3.0164208243527533
"Cc1cccc(C)c1OC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.36634,0.8370406883329999,2.9785310604476423
"C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(C2CC2)cc1
",2.8160000000000003,0.813494467551,3.916919559333088
"CCCCOC(=O)[C@](C)([NH3+])CC
",0.7403,0.501842091488,3.618320066570373
"Cc1ccccc1[C@H](C#N)NC(=O)c1sc(C2CCCC2)nc1C
",4.41222,0.8585273643989999,2.9486528432351697
"C[C@H](NC(=O)/C(C#N)=C\c1ccc(N(C)C)cc1)c1ccccc1
",3.53698,0.661379649098,2.5103227865052435
"C[C@H](c1nnc(-c2ccccc2)o1)[NH+]1CCC[C@H](Cn2cncn2)C1
",1.3842,0.768266641637,4.347427024585007
"CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C)[C@@H]1CCOC1
",3.0626,0.788792298936,3.2408501346399246
"CCC[C@H](C)NC(=O)CCc1ccc(N)cc1
",2.5062,0.742078955802,2.235073744412944
"COc1cccc(CNC(=O)[C@@H](C)Sc2ccnc3ccccc23)c1
",4.0404,0.6557456972119999,2.463313922480616
"O=C(Cc1ccn[nH]1)NCc1ccc(Sc2ccc(F)cc2)cc1
",3.5589,0.7033497393639999,2.2670820347592477
"Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCC[C@@H](C)[NH+]3CCCC3)CC2)[nH]1
",1.44734,0.667272722987,4.015365143332751
"CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1c(F)cccc1Cl
",3.1589,0.6589098402820001,3.247580630154133
"CCCCc1nnc(NC(=O)CCC(F)(F)F)s1
",3.1617,0.858819306123,2.32860851861358
"CC[C@@H](NC(=O)NC1(c2noc(C)n2)CCCC1)c1c(C)nn(C)c1C
",2.94816,0.8462245947589999,3.4297921757676337
"C[NH+]1CCOCCOCCOCC1
",-1.4355,0.5374071164509999,4.503656586110371
"Cc1ccc(S(=O)(=O)CCCN2C(=O)C[C@](C)(C(C)C)C2=O)cc1
",2.58002,0.7368665926289999,2.884836836447839
"Cc1cc(C[NH+]2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)on1
",2.38562,0.781925895809,4.574889377556125
"O=C(Cc1cccc(F)c1F)Nc1cnn(-c2ncccn2)c1
",2.1217,0.803293867915,2.364546765980828
"Cc1cc(C)cc(CCNC(=O)N(C)C[C@H]2CC[NH+](C)C2)c1
",1.02194,0.848892558231,4.03263576283895
"COC(=O)c1cccc(C(=O)O[C@H]2CCC[C@H]2OC)c1
",2.1975,0.792356819738,2.7659608843439383
"CC[NH+](CC(=O)NC)C[C@H]1CCCO1
",-1.1838,0.61941980292,4.621424808203387
"c1cc(CN2CC[C@@H](C[NH+]3CCCC3)C2)c[nH]1
",0.5153,0.794789072842,4.548664675384349
"O=C1N=C([O-])/C(=C/c2ccccc2Cl)C(=O)N1c1cccc(Br)c1
",3.4115,0.7055498745290001,2.8147375112230826
"Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1
",4.59592,0.57364250216,1.712883827916036
"O=C1CCC[C@H]1[C@@H]1CCC[NH+]1Cc1ccc(Cl)cc1Cl
",2.9099,0.902556149389,4.5191308441127465
"c1ccc(-c2nnc(-c3cccnc3NCc3ccccn3)o2)cc1
",3.8057,0.581563813527,2.1637909284843357
"Cc1ccsc1C[NH+]1CCCC[C@H]1CNC(N)=O
",0.66222,0.7513506510500001,4.686352547911447
"CN(Cc1ccccc1)[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1C[NH3+]
",3.1913,0.8931354387129999,3.7328118312364036
"COC(=O)c1cc2ccc3c(c2oc1=O)CN(c1cccc(Cl)c1)CO3
",3.5895,0.4936671637690001,2.495706828341
"Cc1ccc(C(=O)NCC2CCC(c3nnc(-c4cnccn4)o3)CC2)cn1
",2.93382,0.7206593441570001,2.5761597022611618
"C[C@@H](CCCO)[NH2+]Cc1nc2c(s1)CCC2
",0.8562,0.787916295778,4.1954418472710335
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N[C@H](c1cccs1)C(CC)CC
",4.2136,0.7309033445790001,3.6778516425682235
"CCN1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21
",-0.9765,0.668262735341,4.135265762594616
"CC[C@H](C)C(=O)NCC(=O)Nc1ccc(OC)c2ncccc12
",2.3442,0.8581413278319999,2.455969045816269
"CC1(CNC(=O)Nc2cccnc2-n2cncn2)Cc2ccccc2C1
",2.5889,0.7569257508830001,2.6953286797470617
"Cn1cc(-c2cccc(C[NH+](C)CC(C)(C)S(C)(=O)=O)c2)cn1
",0.925,0.8662897386789999,3.8829607098981547
"CC[C@](O)(CNCc1cnn(C)c1)c1ccc(Br)cc1
",2.57,0.849281476085,2.9513507344426646
"Cc1ccc(NC(=O)C[C@@H](O)c2cccc(F)c2)cc1OCC(F)F
",3.84022,0.7701608461310001,2.6899777184672384
"Cc1ccc(CNC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1
",2.6044400000000003,0.7265151461280001,2.316118543868951
"C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(C(=O)OC)ccc21
",2.5171,0.347283019282,2.657841742395938
"C[C@@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCCSCC1
",1.1944,0.914612781281,4.240527287332147
"Cc1cc(NC(=O)N[C@H](C)CCC(C)C)no1
",2.92922,0.82239786125,2.6653131310207847
"CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCC3)cc2)CC1
",3.7519,0.50030078345,2.248963303961478
"Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1
",0.8245399999999999,0.7373593441349999,2.3580969360820383
"COc1cccc(CNC(=O)[C@@H](C)S(=O)(=O)c2ccccc2F)c1
",2.3129,0.868110159654,2.456866644140145
"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
",2.45852,0.610662348005,2.0976803673880475
"C#CC(C)(C)N1C[C@@H](C)C(=O)NC1=O
",0.5861,0.632617102456,3.835129810457651
"CCOC[C@@H]1CCN(C(=O)N[C@H](C)c2nc(-c3ccccc3)cs2)C1
",3.9391,0.8210889051479999,3.0215922042500214
"C[C@H](C[NH+]1CCCCC1)NC(=O)N[C@H](C)c1ccc(-c2ccncc2)cc1
",2.5661,0.7333147797930001,3.9074577583137673
"CCOc1ccc(C[NH+]2CCC([C@@H](C)O)CC2)nc1
",0.6559999999999999,0.8366786000900001,4.233054578546441
"CC(C)(C)OC[C@H](O)C[NH+]1CCC[C@H](O)C1
",-0.7979999999999999,0.622311608808,5.152692005380251
"Cc1nnc(NC(=O)c2ccccc2Cc2ccccc2)s1
",3.68962,0.777437752209,1.8605036456482968
"Cn1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
",2.4043,0.6720430497480001,2.574025907576365
"CC1(C)CN(C(=O)Cc2cccc(F)c2)CCS1
",2.7222,0.816947626822,2.465026195222684
"CCOCc1ccccc1NC(=O)C(=O)N[C@@H]1CCc2cc(Cl)ccc21
",3.6187,0.7673835766439999,2.675671645622105
"Cc1cc(C(=O)[O-])c2c(C)nn(CC(C)C)c2n1
",1.06764,0.822658205866,2.848883695222684
"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)NCC(C)(C)[NH+]1C[C@@H](C)C[C@H](C)C1
",2.21244,0.7563740997089999,4.754141043385678
"COc1ccc(Br)c([C@H]2N[C@H](C(=O)[O-])CS2)c1O
",0.6168,0.8595474515029999,3.974917383076283
"CCOC(=O)c1c(C)csc1NC(=O)c1cc(C)no1
",2.78194,0.871579179673,2.4136360751117163
"CCCOc1ccc(CNc2ccc[nH+]c2N2CCC(O)CC2)cc1
",2.8627,0.806162436975,3.0106246819089924
"Cc1csc([C@@H](C#N)C(=O)[C@H]2C[C@@H]2C)n1
",2.2838,0.786340532412,3.760922722181096
"Cn1ncc2c(N3CCC[C@@H](OCc4ccccn4)C3)nc(C3CCCC3)nc21
",3.6015,0.644146196567,3.1068009083618726
"CC(C)N1CC[C@H]([NH2+][C@@H](C)CCc2ccco2)C1=O
",1.1734,0.849737537204,4.271128300567417
"CC(C)CNC(=O)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1
",3.3646,0.7646181418860001,2.8145017911522494
"COc1cc([C@@H](C)[NH3+])ccc1OCc1cc(F)cc(Br)c1
",3.4787,0.8731477566920001,2.990986479149935
"CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Cn1ncc2ccccc21
",-0.1105,0.8161591790999999,2.7088817177135525
"CC(C)(O)CNC(=O)c1cc(C#N)cs1
",1.12048,0.818136493777,2.6950215803423787
"O=c1[nH]c2ccccc2c(=O)n1CCc1ccc(Cl)cc1
",2.5859,0.8060679669130001,1.80423208197063
"C[C@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]1[NH3+]
",1.6171,0.7643677890999999,5.0264530560477265
"C=CCCO[C@@H](C)C(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C
",2.2874,0.570637689749,4.124001239209388
"NC(=O)[C@H]1CN(CC(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2)c2ccccc21
",-0.4598,0.4835250526100001,3.98383922500996
"Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCOCC3)ccc21
",0.1434,0.7518878459649999,2.9045278181824816
"CO[C@H](C(=O)Nc1cccc(-c2ncc(C)o2)c1)c1ccccc1
",3.97622,0.7447628035870001,2.5980643030030226
"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2ccc(OC)s2)C1
",1.8564,0.808692602931,4.642307910936143
"C[C@H](C#N)[C@@H](O)c1cc(F)ccc1F
",2.15788,0.791671664303,3.2791316369256003
"CCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)Nc2ncc(Cc4ccccc4)s2)[C@@H]3C1=O
",2.4743,0.789240966048,4.882413042650572
"Cc1cc2nnc([C@@H]3Cc4[nH+]c[nH]c4CN3)n2c(C)n1
",0.27034,0.680261987431,4.679740882225916
"Cc1cccc(Cl)c1NCC(=O)Nc1ccc(N2CCOCC2)cc1
",3.53562,0.83694775248,1.9781070054074108
"CC(C)Oc1ccc([C@H](C)NC(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1
",3.1958,0.821528183546,3.750279799049589
"CCOc1ncccc1CNc1nc(N)[nH+]cc1CC
",1.4461,0.840485851927,3.3367732852699787
"Cn1cc(CC[NH+]2CCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)CC2)cn1
",-0.365,0.75309307831,5.1632413015012935
"Cc1cnc(-c2cccc(NC(=O)c3cnc(Cl)c(Cl)c3)c2)o1
",4.60412,0.671348478821,2.3011092404294544
"CCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccc(OC)cc3)c([N+](=O)[O-])cc21
",2.5924,0.458803033507,2.4642370993185327
"COc1cccc([C@@H]2C(C(N)=O)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1
",2.1078,0.8786217088770001,3.0610724066435133
"CCC[NH2+][C@@H](Cc1ccncc1)c1ccc(C)cc1F
",2.78632,0.856191388373,3.5816828339221334
"CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCCC1
",2.2494400000000003,0.8752746471989999,2.8002577734897294
"CC(C)CN1C(=O)C(=O)c2cccc(F)c21
",2.011,0.719827644376,2.1902114449368835
"CN(C)c1ccc(NC(=O)NNC(=O)Cc2ccc(F)cc2F)cc1
",2.4262,0.743180518284,2.0802238114274783
"CCCc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1
",4.0149,0.456463946494,2.2365769216370768
"COc1ccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1F
",3.8299,0.652923416582,2.1884324840791507
"C[C@@H]1CCC[C@@H](N2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)C1
",2.5903,0.820329815317,5.540642376010206
"O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCC[C@H]2CCCC[C@@H]21
",3.8877,0.792931437969,3.3644675558880124
"COc1ccc(CC(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
",2.5577,0.574792918003,3.055247671431492
"CC(C)CCCNC(=O)CN1CCC([NH3+])CC1
",0.2451,0.671669357368,2.789552997552505
"Cn1cc[nH+]c1CN1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1
",0.8288,0.662787892217,3.9216440105236985
"C[C@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)N(C)Cc1nc(C2CC2)ncc1-c1ccccn1
",0.5134,0.699260688147,4.259543022789591
"O=C(c1ccc(C2OCCO2)cc1)c1ccccc1F
",3.1021,0.795171875224,2.0214860871686278
"COC(=O)Cn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc3c(cc21)OCO3
",2.2888,0.46741247223,2.658623104356229
"CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2F)c1
",3.0842,0.6886688086239999,2.2620446696131307
"O=C(CCN(Cc1ccc(Br)cc1)S(=O)(=O)c1cccc(F)c1)N1CCNCC1
",2.6010000000000004,0.6545978739,2.314624959044677
"FC(F)(F)c1ccc(C[NH2+]C2CCOCC2)cc1
",1.9478,0.88780647436,3.279912258571101
"C[C@H]1CN(S(=O)(=O)NCCc2ccccc2Cl)C[C@@H](C)O1
",1.8261,0.900636898171,2.9808046150307472
"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@]12CC[C@H](C)[C@H](C)C2
",-1.1831,0.626428139047,6.26961745570196
"O=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
",-0.3794,0.536138274163,3.5848806146718832
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H]1CCc2sc(Cl)cc21
",2.38722,0.926132288417,4.761215782032456
"Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3c(cc12)C(=O)CCC3
",4.3032,0.6736961658789999,2.4049892643456565
"CCC(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C1CC1)C2
",3.1837,0.835469179703,3.457781755046778
"CCC/[NH+]=C/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
",1.5585,0.357738077346,3.216764066820371
"CC(=O)c1c(C)[nH]c(C(=O)NC[C@@H](C)c2cccc(C)c2)c1C
",3.67606,0.804935304577,2.638564431982521
"CCOc1ncccc1CNC(=O)Nc1ccc(-c2nnc(C)o2)cc1
",3.16042,0.6957325019859999,2.2013396433098134
"O=C(C[C@H]1CCS(=O)(=O)C1)OCc1nccn1Cc1ccccc1
",1.7994,0.7492434522399999,2.8232107912973365
"O=C(N[C@@H](c1nccs1)C1CC1)N1CCC[C@H]1C[C@@H](O)c1ccccc1
",3.8919,0.7830272623360001,3.5066922466869936
"Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cnn(C)c4C)C(=S)N32)cc1
",2.78464,0.767774011221,3.5960971360128804
"CCOc1ccc(/C=C/C(=O)N(C)CCC#N)cc1OC
",2.47918,0.722474538435,2.206701180113868
"C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccc(Br)cc1
",3.068,0.443176875194,2.635340211995331
"CC(C)(C)Oc1cc(CNC(=O)N2CCC[C@@H]2C[C@@H](O)c2ccccc2)ccn1
",4.0566,0.7427190631049999,3.221244820176217
"Cc1noc(C)c1CCCNC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1
",1.98724,0.8460126756380001,2.952030188806344
"Cc1nc(COC(=O)[C@@H](Oc2ccc(F)cc2F)C(C)C)no1
",2.80302,0.755188425352,2.9487329537833027
"O=C(NCc1ccccc1)c1cccc2c1N[C@@H](c1cc(Cl)cc(Cl)c1O)[C@@H]1CC=C[C@H]21
",6.4555,0.38984373389,3.461288954468765
"Cc1ccc(-n2[nH]c(C(=O)N3CCN(C)C[C@@H]3C(C)C)cc2=O)cc1
",1.88622,0.932266191151,3.1061028020792785
"COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(F)c1
",2.4217,0.846211439542,1.8109397729738357
"C[C@@H]1CCC[C@@H](N(C)C(=O)c2nc([O-])c3ccccc3n2)C1
",2.3541,0.8539194340549999,3.576145094490905
"OCC1C[NH+](Cc2cccc(O)c2)C1
",-0.6008,0.626514557307,3.711763425928824
"CCOc1cc2c(cc1NC(=O)Cc1cc(F)ccc1F)O[C@H](C)C2
",3.8681,0.8645160246979999,2.680843757645452
"COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)c(C)c1C
",0.61064,0.873528865992,2.126829511032911
"COCCCN1C(=O)c2cccc3cc(NC(C)=O)cc(c23)C1=O
",2.4307,0.676110424462,2.1541003126008107
"C[NH+]1CCN(c2cc(CNC(=O)C3=Cc4ccccc4OC3)cc[nH+]2)CC1
",-0.0724,0.820416521425,4.191383800202189
"CC(=O)Nc1cccc(NCc2ccccc2-n2cccn2)c1C
",3.75122,0.730588136982,2.1208883223846677
"C[C@H](NCC(=O)Nc1ccc(F)cc1)c1ccc(F)cn1
",2.6491,0.886994940193,2.4348483862667827
"Cc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ncnn32)cc1
",3.59522,0.7482845449879999,3.5982384737313726
"Cc1ccnc(NC[C@H](C)CC2(C)OCCO2)c1[N+](=O)[O-]
",2.49932,0.639938088718,3.440592579945692
"O=C(NCC1CCN(c2ncccn2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.9075,0.7582368962199999,2.2018623616506563
"Cn1cc(S(=O)(=O)NC2(c3ccc(F)cc3)CCOCC2)cn1
",1.5434,0.925579801456,2.6556964593643655
"Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
",4.8540199999999984,0.5914833746429999,1.844457972571373
"CN(C(=O)c1csc(-c2cnccn2)n1)C1CCCCC1
",3.0048,0.865080187124,2.437809572512876
"CC(C)c1ccc([C@H](NC(=O)[C@@H](C)n2cncn2)c2cccs2)cc1
",3.9298,0.704971918146,3.0840516300355034
"CCc1ccc(NC(=O)c2cccc(C(N)=O)c2)c(C(=O)OC)c1
",2.3868,0.824559111286,1.8398551816123965
"N#Cc1ccc(SCC(=O)NCC[C@H](O)c2ccccc2)cc1
",2.89028,0.761251509505,2.4692358508862
"C[C@@H]1Cn2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3c(Cl)ccc(c32)O1
",4.7069,0.621682220288,3.118000877055968
"COc1cc(-c2cccc(CN3CCOCC3)c2)ncn1
",1.9844,0.863974817287,2.08395602738006
"CCc1nn(C)cc1/C([O-])=C(\C#N)C(=O)NC1CCCC1
",0.6362800000000001,0.508349665385,3.1906613923154588
"CCOC(=O)c1csc(NC(=O)COc2ccccc2F)n1
",2.4764,0.825405981677,1.9578754663678983
"CCCNC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21
",2.3911,0.707989162712,2.007434059004014
"CCC[C@H](C[NH3+])c1nnc2ccncn12
",0.2499,0.7979269235269999,3.8596977281848144
"Cn1c(=O)c2cc(C(=O)Nc3ccc(F)cc3)cnc2n(C)c1=O
",1.0236,0.7715595185449999,2.0379055312627457
"Cc1ccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2ccccc2Cl)o1
",2.40742,0.6981111074240001,3.971736691351529
"C[NH2+]CC1CCN(c2ccc3nnnn3n2)CC1
",-1.0711,0.7871139435619999,3.4800827699686936
"CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)[O-])cc21
",1.1969,0.844429237509,3.412796415495775
"CCCCSc1nnc(/N=C([O-])/C(C#N)=C/c2ccc(Cl)cc2)s1
",4.081180000000002,0.229557722995,3.0702131207321
"CCN1C(=O)c2c(C(=O)NCc3ccc(F)cc3)ncn2C[C@@]1(C)C(=O)NC1CCCC1
",2.2454,0.720401821859,3.1448740440845264
"Cc1cccc(NC(=O)CNC(=O)c2cc3cnn(C(C)C)c3nc2C)c1C
",3.30596,0.699282379848,2.3051993528544705
"Cc1cccc([C@@H](C[NH3+])[NH+]2CCCC2)c1
",-0.04328,0.715941973793,4.863244418703598
"CC(=O)NCCCN(C)C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1=O
",1.6129,0.756892808555,2.8156566482331247
"COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c1
",2.6893,0.331548667092,2.3172154756621683
"COc1ccc(F)c(NC(=O)N2CCC[C@H](c3nc(C)no3)C2)c1
",2.93722,0.924835506969,2.7014032957238587
"Cc1occc1C(=O)NNC(=O)c1cccc(F)c1
",1.80192,0.81627368574,1.9596794224795249
"O=C(OCC(=O)c1ccc2[nH]c(=O)[nH]c2c1)C1=COCCO1
",0.4703,0.64021829313,2.6695761044395034
"CCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nnc1C1CC1
",2.4644,0.7731316589280001,2.7993589224806184
"Cc1cccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=S)c1
",3.44192,0.764232808066,3.176088086360215
"O=C(Nc1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1)c1cccs1
",3.1333,0.538194627518,3.6740797260351714
"CSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)C)c2n1
",1.9206,0.6386133522380001,2.5342549759357205
"O=C(Nc1ccccc1-n1cccn1)C(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",2.8958,0.824126431194,3.1764336154317765
"O=[N+]([O-])c1cc([C@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)ccc1Cl
",5.2138,0.444537265133,3.4333097603083735
"COCCCNC(=O)c1cccc2c1N[C@H](c1cccc(OC)c1O)[C@@H]1CC=C[C@H]21
",3.9936,0.46004717059,3.4743819634856727
"Cc1cc(C)cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1
",3.80654,0.7934010042199999,2.6551528221699665
"CC[C@H](C)NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1
",3.2065,0.796746294237,2.58901516317421
"Cc1cc[n+](CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)cc1
",4.68926,0.637687884957,2.3718155601497326
"Cc1ccc2c(c1)-c1c(cnn1CC(=O)N(CCC#N)c1ccccc1)CO2
",3.6978,0.6656698283420001,2.5942742113293296
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(Nc3cc[nH+]cc3)cc2)C1
",1.0397,0.779387218122,4.5344528690533625
"Cc1noc(C)c1CC(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc23)C1
",2.90444,0.7356289239530001,2.7624596540435604
"Cc1ccc(C)c(N2C(SCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)=NN[C@H]2C)c1
",3.5699400000000003,0.584297778282,3.336691459139362
"C#CCNC(=O)Cn1c(C(F)(F)F)nc2ccccc21
",1.8045,0.8782190722759999,2.3685152359508788
"COc1ccc(OCc2ccc(/C=N/Nc3cnnc([O-])c3Cl)o2)cc1
",2.8302,0.497644935922,2.872499643309816
"CCCN1C(SCC(=O)NCc2ccc(Cl)cc2)=NS(=O)(=O)c2ccccc21
",3.6643,0.725500272819,2.4436782359966447
"CCc1ccsc1CNC(=O)c1csc(Br)c1
",4.0645,0.866641873625,2.636605043379019
"CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@H]1CCC[C@H](O)C1
",1.8302,0.719776975986,2.930518720398643
"C[S@@](=O)Cc1cccc(C(=O)NCc2ccc(C#N)cc2)c1
",2.36678,0.921869272738,2.533316254408845
"O=C1[C@H]([NH+]2CCC[C@H]2C[C@@H](O)c2ccccc2)CCN1c1ccccc1
",1.9629,0.869775800986,4.293311843645517
"O=C(Nc1ccc(F)cc1-c1ccc(F)cc1)[C@H]1C[C@H]2CC[C@@H]1O2
",4.1378,0.883828927069,3.8977232249389036
"Cc1cccc(N2C[C@@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)CC2=O)c1C
",2.5194400000000003,0.761576640675,3.1427781118168263
"C[C@@H]1NC(=O)CN(C[C@H]2Cc3ccccc3S2)C1=O
",1.0503,0.890150722988,3.537521962879948
"O=C(NCCCN1CCCCCC1=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.6432,0.758104638907,3.287341759512179
"Cc1ccc(C(=O)NCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1
",2.37342,0.8648573964899999,2.3777791300295874
"CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccccc1
",4.6549,0.451021387599,2.136857255491316
"Cc1cc(OCC(=O)N[C@H](C)CCc2ccccc2)ccc1Cl
",4.16472,0.794645517411,2.208568997739347
"COC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(F)cccc2s1
",3.201,0.536988425221,2.3864193475090527
"O=C(Nc1cccc(I)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",2.7035,0.666538142394,2.1115137887260413
"C[NH2+][C@@H]1[C@H]([NH+](C)Cc2ccc(F)cc2)CCCC1(C)C
",0.9809,0.83217470978,4.995742356810574
"CC(C)Cc1cc(C(=O)Nc2cccc(CCc3nc4ccccc4[nH]3)c2)nc(=O)[nH]1
",3.8822,0.412196149356,2.518410531605854
"C[C@H]1SCCC[C@H]1[NH2+]CCOCCO
",-0.1572,0.631241294862,4.928377707611671
"O=C(NC[C@@H](O)c1ccc(Cl)cc1)C1CC1
",1.8996,0.8484675861040001,2.192310287526432
"C[C@H]1CCC[C@@H](C[NH3+])N1C(=O)C1C(C)(C)C1(C)C
",1.6801,0.805985827533,4.074939504433186
"Cc1ccc(Cl)cc1C[NH3+]
",1.39032,0.643497462057,2.8316334692396166
"O=C(c1n[nH]c([O-])n1)N1CCN(C(=O)c2c(F)cccc2F)CC1
",-0.2453,0.841956077228,2.8108729876869187
"CC[C@H](C)[C@@H](O)C1(C#N)CCC(C(C)(C)C)CC1
",4.13968,0.7875285680769999,3.919970878517012
"COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cccc(F)c2)o1
",4.41798,0.37859602309,2.264062857731357
"Cc1cc(C)nc(OC[C@@H]2CCCC[NH2+]2)n1
",0.58814,0.829415720432,4.187299706802809
"C[C@H]1C[C@@H]1NC(=O)N(CCC(F)(F)F)C1CCC1
",2.9113,0.8245305181229999,3.3346379816266687
"CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1
",2.5773,0.357171368312,3.3759445006842617
"Cc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2csnn2)c1
",3.68402,0.594842707121,2.965834466829449
"CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)c2n1
",1.6932,0.390002519891,3.1210556714086097
"CCn1cc(C(=O)CN2CCOCC2)c2ccccc21
",2.1761,0.802640248623,2.055063010245549
"CC(C)Oc1ccc(C[NH2+]Cc2csc(C(C)(C)C)n2)cc1
",3.4914,0.8652397833700001,3.2386474429370717
"CCc1nnsc1C(=O)N1CC[C@@]2(CCc3ccccc3C(=O)N2)C1
",2.0614,0.897693123411,3.724615070323052
"COc1ccccc1[C@H](CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)[NH+](C)C
",1.8573,0.582409638425,3.7228658923585685
"CC(C)COc1ccccc1NCC(=O)Nc1ccc(F)c(Cl)c1
",4.5645,0.73510228228,1.915543481372337
"COc1cc(C[NH+]2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O
",2.3406,0.70389143508,4.105477006393588
"CCN(Cc1ccccc1)[C@@H](c1ccncc1)c1nnnn1C(C)(C)C
",3.4346,0.6673130009880001,2.9273348472853065
"CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1c(C)cnn1-c1ccccc1
",3.09702,0.770639872355,2.786231030759378
"OCc1nc2cc(C(F)(F)F)ccc2s1
",2.8074,0.815838906753,2.2823901544511958
"O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(F)cc1
",5.2496,0.342152184912,2.3119452420639366
"C[C@@H]1CCC[C@H]1NC(=O)c1ccc(Oc2ccccc2)cc1
",4.3973,0.8690533617499999,2.3774943733370595
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1c(Br)cc(Br)cc1C(=O)[O-]
",1.8098,0.676044760037,2.5456927614029894
"Cc1csc([C@H]2C(=O)NC(SCC(=O)NC(=O)NCc3ccccc3)=C(C#N)C23CCCC3)n1
",3.7197,0.5452582425060001,3.8185591613037646
"C[NH2+][C@@]1(C(N)=O)CC[C@H](SCc2ccco2)C1
",0.4826,0.820066965246,4.588293126837011
"O=C(Nc1cccc(F)c1)NC1CC[NH+](Cc2ccc(F)c(F)c2)CC1
",2.4729,0.7663649155600001,3.1822010071351787
"C[NH+]1CCN(C(C)(C)C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)CC1
",-0.483,0.8051544154539999,3.876203977425672
"COC(=O)c1cc(CN(C)C(=O)C(=O)Nc2ccc(C(C)C)cc2)oc1C
",3.09512,0.635454319739,2.3559689544618365
"C[C@H](CC(=O)NCC(C)(C)N1CCOCC1)Cc1ccc(Cl)cc1
",3.1357,0.808298491082,2.771481913944969
"O=C([O-])CCCCCc1cc2c(cc1Br)OCCCO2
",2.4632,0.745040732395,2.7381676172537848
"C[C@H]1CCC(=O)[C@H](C[NH+]2CCC(C)(C)C2)C1
",1.3065,0.75859280478,5.101041680124112
"COc1ccc(C#N)cc1CO/N=C/c1c(Cl)nc2ccccn12
",3.41868,0.5159904289230001,2.6975023692074096
"C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(Cl)cc2Cl)C1
",4.5032,0.7778214113490001,2.69517630213044
"CC(C)(CN1C(=O)C(=O)c2c(Cl)cccc21)C(=O)NN
",0.8854,0.380438876436,2.7442853164364305
"COc1ccccc1CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
",3.6734,0.8330327825220001,2.584761154833748
"COc1cccc2cc(C(=O)N(C)Cc3nc4ccccc4s3)oc12
",4.3233,0.5258585172219999,2.2625666207920254
"COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1
",5.16474,0.57988720963,3.4194575781499523
"CNc1cc(C)[nH+]c(N2CCC[C@@]3(CCC(=O)N(CCCOC)C3)C2)n1
",1.49132,0.784107830973,4.468462658329403
"Cc1ccc(C(=O)NCc2ccnc(O[C@H](C)CC(C)C)c2)c(=O)[nH]1
",2.82172,0.804096135505,2.9214071499053653
"Cc1ccc(C(=O)O[C@@H]2CCS(=O)(=O)C2)c(C)c1
",1.6473400000000002,0.771566275873,2.7103461264246183
"O=C(NCc1nnc2ccccn12)NCC1CCC1
",1.3286,0.879414543796,2.2472923001678744
"Cc1c(C(=O)NCC(C)(C)[NH2+][C@@H](C)c2ccccc2)cnn1C(C)C
",2.60542,0.809267095354,3.5712196917113865
"N#C[C@@H]1CN(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])CCO1
",-2.57622,0.6628515991780001,5.0646855663412715
"CC(C)N1CCO[C@@H](C(=O)Cc2ccc(F)cc2F)C1
",2.1856,0.8506659742720001,2.9032826425345717
"COc1ccc(C[NH+]2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC
",2.7267,0.75890702613,3.7503183164614367
"Cc1cc(O)nc([C@H]2CCCN(C(=O)c3cccnc3)C2)n1
",1.90542,0.921349386831,2.8746989555786437
"CCc1nn(C)c(OC)c1CNC(=O)NC1(c2nccs2)CCCC1
",2.7163,0.8228683378280001,3.0759816803803255
"CCc1ccc(NC(=O)c2ccc(C)nc2)cc1[N+](=O)[O-]
",3.11292,0.681601143814,1.9842245222889328
"Cc1ccc(/C=C/C(=O)N2CCC(OCc3ccccc3F)CC2)o1
",3.94812,0.745932351786,2.3333993130997186
"CC[NH2+]CC(=O)NCc1cscc1C
",0.25602,0.741103454603,3.8724107632069313
"CCOc1cc(/C=N/NC(=O)[C@H](C)Sc2ccc(Cl)cc2)ccc1O
",4.0752,0.416457903789,2.622387274128968
"CC[C@H]1CCCC[C@]12CC[NH2+]C[C@@H]2c1ccccc1F
",3.463,0.833325109975,4.842103257486384
"CCc1ccsc1C[NH2+]Cc1cc(C)nn1CC
",2.09892,0.855115541312,3.662188276670648
"Cc1cc(NC(=O)Nc2ccc3c(c2)CC(=O)N3)ccc1-n1cnnn1
",2.10932,0.6726313153810001,2.4041341048482767
"CO[C@]1(C)C[C@H](N(C)C(=O)N[C@@H](c2nc(C)cs2)C2CC2)C1(C)C
",3.74762,0.85339911139,4.206699282367196
"C[C@H](Nc1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
",3.1014,0.8648617391869999,2.3012350763267713
"Cc1nn(C)c(C)c1NC(=O)Cn1nc2c3c(C)c(C)sc3nc(C(C)C)n2c1=O
",2.83498,0.5361369425429999,2.87627916094332
"C[C@H]1CCCN(C(=O)CCCC(=O)N2CCC[C@H](C)C2)C1
",2.6737,0.796399640769,2.795049842742836
"CS(=O)(=O)c1ccc(C(=O)Nn2cnc3ccccc32)cc1
",1.8237,0.8046706329469999,2.068043952720256
"Cn1ncnc1/N=C(\[O-])N1CCCC[C@@H]1c1nc(-c2ccccc2)no1
",1.4401,0.5233978321239999,3.5134720340672283
"O=S(=O)(c1ccccn1)N1CCCC[C@@H]1CCc1ccccc1
",3.2576,0.8315490110699999,2.5386497325269453
"Cc1ccc(C)c(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)c1
",4.20134,0.5583923097510001,2.208963687910604
"CC1CCC(C[NH3+])([C@](C)(O)c2ccccc2F)CC1
",2.4716,0.8665891512620001,3.7542540854497934
"Cc1cc(C(=O)NCCc2n[nH]c(-c3ccco3)n2)c(C)n1C(C)C
",3.03644,0.7130284715369999,2.704991455956863
"Cc1cc(Nc2ccccc2C(=O)[O-])nc(Nc2ccccc2C(=O)[O-])n1
",0.99922,0.6734022832529999,2.8636182695303294
"Cc1sc(Br)cc1S(=O)(=O)N1CC[NH2+]CC1
",0.38672,0.8733667568440001,3.8355334403832977
"C[NH+](Cc1cccc(Cl)c1F)C1CCN(S(C)(=O)=O)CC1
",0.9178,0.902022233383,3.8872811043069935
"COc1cc(CNC(=O)[C@H](C[NH3+])CC(C)C)ccn1
",0.6106,0.772832916812,3.2795227245030483
"Cn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1C[NH+](C)C)c(=O)n2C
",-1.6054,0.566258107185,3.111333218988337
"COC(=O)c1cc(NCC2CC[NH2+]CC2)c(F)cc1F
",1.1367,0.826110082512,3.3833907953914366
"COc1ccc(N2CCN(C(=O)Cn3nc4cc(-c5ccccc5)nc(C)n4c3=O)CC2)cc1
",2.22382,0.457241190545,2.3937076230352616
"Cc1ccc(CC[NH2+][C@@H](C)c2ccccn2)cc1
",2.25712,0.856476398702,3.3087628756094976
"CN1C(=O)c2ccccc2Sc2cc(NC(=O)c3cccc(NC(=O)c4ccco4)c3)ccc21
",5.5254,0.39906228642,2.3443799935219167
"FC(F)(F)[C@@H](Br)Cc1ccncc1
",2.9499,0.732287020032,2.946293150598516
"Cc1nc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cs1
",3.49212,0.706728454495,3.0183258529883226
"Cn1ncc2c1CCC[C@H]2[NH2+][C@@H]1CCc2ccccc21
",2.0484,0.892609406886,4.1465812093579055
"CCN[C@H](C[NH+](C)C)c1ccoc1
",0.0747,0.6950476778039999,4.458631282466646
"COc1cccc(-n2cc(CN3C[C@@]4(CCOC4)CCC3=O)cn2)c1
",2.41,0.8570296861139999,3.5159349333367502
"Cc1ccccc1NC(=O)c1nc2ccccc2nc1[O-]
",2.26412,0.7812280522660001,2.2795036204321697
"Cn1ccc(N2CCC[C@H](NC(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)C2=O)n1
",-0.7197,0.7006660555349999,4.476019356037337
"CCOc1ccc([C@@H]([NH3+])c2cc(C)c(Br)s2)cc1
",3.54902,0.894236277131,3.4540791122958887
"C[C@@H](CCCO)NC(=O)c1ccc(F)c(F)c1F
",1.9947,0.800454153246,2.592673304603581
"CC[C@@](C)([NH3+])C(=O)N(C)CCC[NH+](C)C
",-1.61,0.585874047437,5.162555218063356
"O=C(c1ccsc1)N1CCN(c2ccc(-c3noc(C4CC4)n3)c[nH+]2)CC1
",2.452,0.692418375619,3.2781107719646037
"CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CCOC)c(=O)c32)c2ccccc21
",1.19142,0.705085935237,3.708276975143745
"COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1
",1.5661200000000002,0.7970204416429999,1.7896190618677128
"CCc1cnc(NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)s1
",0.8926,0.7802648370540001,4.242989258477431
"CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccc(-n4ccnc4)nc3)n2)cc1
",4.9406,0.501429851302,2.336694763967934
"Cn1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1cnccn1
",1.6536,0.91796447209,3.153919051195075
"Cc1ccc(/C=C2/C[NH+](C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1
",1.4756200000000002,0.773573692303,3.840962082212542
"Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)ccc1C(=O)N(C)C
",3.05552,0.77812775367,2.0776833356175075
"O=C1CN(Cc2cc(-c3ccccc3)[nH]n2)[C@H]2CCCC[C@@H]2N1
",2.3197,0.915696180956,3.3628427319974388
"COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N=C2[O-])c1
",0.0958,0.809399048257,2.8489264247620683
"CC(C)=C[C@@H]([NH3+])[C@@H]1Cc2ccccc21
",1.903,0.690753579311,3.8954461099785354
"COc1cc(C[NH+]2CC[C@H](CO)C2)ccc1OC(=O)C1CC1
",0.4077,0.602920755586,4.121051546103809
"Cc1cccc2sc(NC(=O)c3ccccc3Br)nc12
",4.61952,0.702481197945,1.890459924946093
"NC(=O)[C@@H]1CCN(C(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)C1
",3.4386,0.888958859959,2.4254250151808705
"Cc1ccc(CNC(=O)NC[C@H](C)[NH+](C)C2CC2)cc1
",0.85982,0.719939167398,3.732929560667613
"COC(=O)C[C@H](NC(=O)Nc1cn[nH]c1)C1CC1
",0.8729,0.687893178124,3.0738664969112737
"COc1ccc(Cl)c(NNC(=O)NCC[NH+]2CCC[C@@H](C)C2)c1
",1.2895,0.596213125873,4.2190652972602285
"N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1
",2.36358,0.6791099227249999,2.223324923761549
"COC[C@@H](C)NC(=O)NCc1nc2ccccc2n1C
",1.4074,0.8763090690440001,2.5446348003767287
"CSc1ccc(NC(=O)C(=O)NCc2cccc(Cl)c2)cn1
",2.7118,0.662334604136,2.117112935350528
"C[C@@H]1C[C@H]([NH2+]C2CCC(C[NH+](C)C)CC2)CN1C
",-0.6543,0.714628573629,5.589991317142216
"CC[NH+]1CCC[C@@H]1CN(C)S(=O)(=O)c1ccc(C#N)cc1
",0.24598000000000006,0.868139320192,4.226476233067881
"O=C(NCCc1nnc2n1CCCCC2)Nc1ccccc1COc1ccccc1
",3.9477,0.6024594972089999,2.2377551044754416
"O=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccc2ccccc12
",4.377,0.548703464195,2.1876172026899106
"COc1ccc(/C=C(/C)C[NH3+])cc1Br
",2.1029,0.8876470441140001,2.922821071522097
"CCc1ccc(S(=O)(=O)c2nnn(-c3ccc(C(=O)[O-])cc3)c2C)cc1
",1.3344200000000002,0.678354254607,2.6112487202328922
"C[C@@H]1CCN(C(=O)Nc2cccnc2-n2cncn2)[C@H](C)C1
",2.3146,0.924469560937,3.21160992965574
"O=Cc1ccc(OCCc2ccsc2)cn1
",2.5771,0.7432378708670001,2.4569033034989047
"COC(=O)NC(C)(C)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-0.6972,0.661614089049,4.3688749885209734
"CN(Cc1ccccc1Br)C(=O)C(=O)Nc1ccc2c(c1)COC2
",3.0764,0.8115081844869999,2.4128995460714666
"N#Cc1csc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)c1
",3.36208,0.906646961617,2.441025786959848
"O=C(CN1C(=O)CCC1=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1
",1.004,0.791609948671,2.6645720879271284
"C[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccccc2Br)C1
",1.7496,0.8606614550630001,4.435882926241144
"CC(=O)c1ccc(NC(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)cc1
",3.4604,0.36512350405,2.9118410674958977
"Cc1cc(C)n(-c2ccc(NCCOC[C@@H]3CCCO3)nc2)n1
",2.4916400000000003,0.7944866634450001,2.9005654615740197
"CNC(=O)c1cc(Cl)ccc1NC(=O)c1ccoc1C
",2.85332,0.906856802419,2.003281389797033
"Cc1nc(CC(C)C)c(NC(=O)NCc2ccccn2)s1
",3.3667199999999995,0.872765236813,2.494169304917176
"O=C(Cc1ccc(F)c(Br)c1)Nc1cccnc1Cl
",3.8178,0.8344450703149999,1.9683162875012956
"COc1ccc2c(c1)OC(=O)C[C@H]2c1cc2c(c(OC)c1OC)OCO2
",2.8821,0.609701996551,3.09930782025828
"CONC(=O)/C=C/c1cccc(-c2ccccc2)c1
",3.0444,0.663904517657,1.968730342125916
"CCn1cnnc1CNC(=O)NCc1cc[nH+]c(N2CCCC2)c1
",0.7117,0.830440855498,3.3899754413526555
"COc1ccc(C[NH+](C)Cc2nc(-c3ccc(C)s3)oc2C)cc1OC
",3.25204,0.6794877207179999,3.6232992621743776
"O=[S@@](CCN1CCCN(Cc2cccs2)CC1)c1ccccc1
",3.0636,0.792086526075,2.76946773077102
"CN(Cc1c(F)cccc1Cl)C(=O)CCc1nc2ccccc2s1
",4.68,0.630609888107,2.168376469148388
"COC[C@H](NC(=O)NCC(C)(C)O)c1ccc(F)c(F)c1
",1.7224,0.75497979968,2.8427392737691104
"COc1ccccc1CS(=O)(=O)Cc1ncoc1C(C)C
",2.9216,0.813159464144,2.692271471891054
"Cc1cnccc1CCNC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",3.5681199999999995,0.644951171322,2.4890042155915943
"C[NH+](C)CCCNc1ncc(C(F)(F)F)cc1Cl
",1.7003,0.8116477555060001,3.427676002914992
"COC(=O)NCCOC(=O)Cc1cn(C)c2ccccc12
",1.62,0.676632273383,2.167496293183147
"C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cccc(C#N)c1)OCCO3
",4.3582800000000015,0.697600580011,3.5641672172060965
"CCC[C@H]1[C@H](C)CCCN1C(=O)c1cc2cc(F)ccc2oc1=O
",3.9729,0.771942795964,3.1795448972069096
"CCCC1=C(C(=O)OCC)[C@@H](c2ccc(F)cc2)NC(=S)N1
",2.9618,0.638511587662,2.8181495050291936
"COc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12
",2.00644,0.496949562135,2.7422603575245152
"Cc1cccc(OC[C@@H](O)CN2CCN(Cc3[nH+]ccn3C)CC2)c1
",0.70512,0.8168298627159999,3.5214793070960013
"CS[C@@H]1CC[C@H](NC(=O)c2ccn(-c3ccc(F)cc3)n2)C1
",3.0253,0.931827487412,3.1336692703150804
"C=CCN(CC=C)C(=O)N[C@H](C)c1nc(-c2cccc(F)c2)no1
",3.3203,0.776502398803,3.042089491442097
"Cc1cc(F)ccc1NC(=O)C(=O)N1CCC[C@H](NC(=O)C(C)C)C1
",1.83582,0.822990667558,2.6475162980462272
"CC(=O)N[C@H](CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
",3.3389,0.8477260362569999,3.857539697715104
"C#CCN(CC(=O)[O-])S(=O)(=O)c1c(C)cc(C)cc1C
",-0.01434,0.736194704982,3.0444915350364083
"CC[NH+](CCO)[C@H]1CCN(C(=O)OCc2ccccc2)C1
",0.2946,0.8113294116850001,3.935710742351701
"CCOc1ccccc1Oc1ccccc1[C@@H](C)[NH2+]C
",3.1318,0.864833403328,3.0014293926265854
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccn(Cc2ccccc2)n1
",4.6442,0.637514596253,2.4471371341875945
"CC(C)(C)C(=O)NCC(=O)Nc1ccccc1
",1.7874,0.8432873856119999,1.6504147423756717
"CCOc1ccc([C@H]2CCCN2C(=O)N[C@@H](CC)c2ccncc2)cc1
",4.4781,0.796825639568,2.873821380613963
"CCC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)C[C@@H](C)CC2
",3.8145,0.552803103474,3.0607924436073777
"CCc1c(-c2ccc(OC)c(OC)c2)nn(C)c1-c1ccc(OC)c(OC)c1
",4.3509,0.582478773413,2.2256105032425437
"C[C@@H](c1cccc(F)c1)N1CC[C@H]([NH3+])[C@@H](C)[C@@H]1C
",2.2275,0.8604760494850001,4.219061491650264
"Cc1cccc2cc(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12
",5.28412,0.392006911989,2.390319606800324
"CC[C@@H](COC)NC(=O)Cc1cccc(F)c1
",1.9094,0.828119104895,2.3650596691265267
"CC(=O)c1c(C)[nH]c(C(=O)CSCc2cccc(F)c2F)c1C
",4.22844,0.770571273989,2.437309251882022
"C[C@@H]1CN(CC(=O)NC2CCCCC2)c2ccccc2NC1=O
",2.5301,0.899391990723,2.7411344522848005
"CCc1onc(C)c1NC(=O)Nc1cccc(NC(=O)[C@@H](C)OC)c1
",3.16282,0.73441881627,2.859017183350181
"COCCCNS(=O)(=O)c1sccc1Br
",1.8254,0.8206816901170001,2.398572893663204
"CCNC(=O)N1CC[NH+]([C@@H]2CC[C@@H](C)C2)CC1
",0.105,0.7247449245700001,4.685348896067781
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1Cc1cn(-c2ccccc2)nc1-c1cccnc1
",2.9417,0.6720647615950001,3.48098158965912
"CCOC(=O)c1ccc(CSc2nnnn2-c2c(C)cccc2C)o1
",3.34114,0.484362306653,2.399992947985959
"CCc1n[n-]c([S@](=O)[C@@H](C)C(=O)Nc2cc(C)cc(C)c2)n1
",1.74784,0.913902938212,4.174153556029367
"CCCC(=O)Nc1cccc(NC(=O)N(C)CC2CCCC2)c1C
",4.3875199999999985,0.7775008616179999,2.080004790212751
"C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(N)c1
",3.3282,0.8336810346160001,2.1234199652118946
"Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
",3.01352,0.485488954234,2.0847660279252
"CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3c[nH]c4ccccc34)cc21
",1.8205,0.593441347422,2.3529581559975927
"COc1cc2c(cc1OC)C[NH+](Cn1cc(Br)ccc1=O)CC2
",1.2267,0.878531453477,3.856808761052955
"COc1ccc(Cl)cc1S(=O)(=O)Nc1c(C)cc(C)cc1C
",4.07466,0.87913631559,1.9491538656613336
"O=C([C@@H]1CC(c2ccccc2)=NO1)N1CCC[C@@H](c2cc(=O)[nH]cn2)C1
",1.6691,0.917591408225,3.4665834130026263
"C[C@@H](NC(=O)[C@@H](C)n1cncn1)c1ccc(OC(F)(F)F)cc1
",2.6151,0.913185789976,3.009938433354904
"O=C(NC1CCCC1)c1cc2cn(C3CCCC3)cc2s1
",4.4903,0.8514623570190001,2.5488026775041317
"COc1cccc(C[NH+](Cc2cn(C)nc2C)C2CCC(O)CC2)c1
",1.62572,0.844560895922,3.9202329636507134
"CCS[C@@H]1CC[C@H](NC(=O)NCc2ncoc2C)C1
",2.45642,0.870364780632,3.7860193987773836
"O=C1CCCCC[C@@H]1[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
",3.4786,0.475374043246,3.1201982910955435
"COc1cc(F)c(NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)cc1F
",3.089,0.8368434414329999,2.576179907505315
"COc1ccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)cc1
",4.49834,0.320309202147,2.3360040613841497
"CC(C)COCCNC(=O)c1csc(-c2ncccn2)n1
",2.0025,0.795780106823,2.391392081970631
"Cn1nnnc1SCC(=O)N1CCCCCCC1
",1.0949,0.77888323337,2.097821934867653
"COc1ccc(NC2[C@@H](C)CCC[C@H]2C)cc1F
",4.0709,0.8417090173790001,3.04282064475371
"CCOC(=O)C1(C)CCN(C(=O)CCc2ccncc2)CC1
",2.206,0.784783893067,2.2919295606607037
"COc1ccccc1Oc1c(C)oc2c3c(ccc2c1=O)OCN(C(C)C)C3
",4.4626199999999985,0.636045802478,2.633198781274153
"Cc1cc(NCc2ccccc2OCc2ccccc2)n2ncnc2n1
",3.62382,0.563195298574,2.1811911278252993
"O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc2c(c1)OCCO2
",4.0934,0.452527087743,1.9811458264986008
"Cc1nc(CCNC(=O)CCSc2ccc(F)cc2)c(C)o1
",3.27164,0.781739880874,2.3091434564423405
"Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)cc1
",4.76492,0.545293803438,2.5850075796826104
"CN1CCO[C@@H](C(=O)Nc2cccc(Oc3ccc(C#N)cc3)c2)C1
",2.61968,0.925305331553,2.671733153249848
"COCCNc1oc2c(c1-c1ccc(C(=O)OC)cc1)c(=O)oc1ccc(F)cc12
",4.1902,0.277601248736,2.59007258477439
"COC(=O)[C@H](C)SCC(=O)N1CCCC[C@H]1C
",1.6821,0.7265607702050001,2.9680712622885164
"O=C(CSc1cccs1)Nc1ccc(F)cc1F
",3.7571,0.8413120544320001,2.0398968739557155
"O=C(NCc1cn(-c2ccccc2)nn1)NC[C@@H]1CCC[C@H]1O
",1.2275,0.7828334881929999,3.027404793860072
"CCN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
",1.8213,0.90570117684,2.407228293683893
"CCc1onc(C)c1NC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1
",4.59442,0.84687656029,3.3533706934820784
"N#CCn1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)n1
",2.96578,0.936779535595,2.3980408158031814
"C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(=O)N(C2CC2)C1=O
",0.3283,0.706690881381,3.9211391638418536
"CC(=O)Nc1cccc(NCC(=O)Nc2ccc(C)c(Cl)c2)c1
",3.65742,0.761888600375,1.7908296768199872
"CC(C)(C)OC(=O)N1CCC[C@@](CC2CCC2)(C(=O)[O-])C1
",1.9438,0.8023589978710001,3.3238609770658143
"COc1ccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2ccco2)cc1OC
",1.4628,0.66984737085,3.8309022844526335
"Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2ccc(F)nc2)CC1
",4.03022,0.692018727762,2.296693543868951
"COc1ccccc1-c1ccc(CN(C)[C@H]2CC[NH+](C)[C@@H](C)C2)cc1
",2.8596,0.8953411208609999,3.8320062404205606
"C[C@@H](NS(C)(=O)=O)C(=O)NCC1(c2cccc(C(F)(F)F)c2)CCCC1
",2.5711,0.779642065726,2.9724646482951087
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)N1CCOC2(CCCC2)C1
",2.0476,0.8984766000059999,3.5543828840496303
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)CSCc1c(C)noc1C
",3.68838,0.6133565135419999,2.4904971826882427
"C[C@H]1SCCC[C@@]1(C(=O)[O-])[NH+]1CCCC1
",-0.9307,0.697855951138,5.8312427681959775
"O=C(CCSc1ccc(F)cc1)NNC(=O)c1ccc(Br)o1
",3.1246,0.6030505487210001,2.217939734357973
"C[C@@H]([NH3+])c1cc(F)ccc1SC[C@@H](O)CO
",0.5739,0.678229125964,3.8343525024556993
"CCOC(=O)c1ccc(N(C)Cc2ccc(N3CCOCC3)cc2)nc1
",2.7313,0.739184573609,2.145292258694429
"Cc1ccc(-c2ccccc2C[C@@H]2CN(S(C)(=O)=O)CCNC2=O)c(C)c1
",2.52054,0.876765091609,2.953430878911228
"COc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(c2ncccn2)CC1
",2.1099,0.744996031452,2.237481006201124
"C[C@@H]1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2F)C[C@@H]1O
",1.6469,0.780898296579,3.008397746400284
"CCOC(=O)N1CCC[C@@H](C(=O)Nc2c(C)noc2CC)C1
",2.35242,0.923419915553,2.912866276782029
"C[C@@H](CNC(=O)C(=O)Nc1ccnn1C)c1nc(-c2ccccc2)no1
",1.3285,0.675476590227,2.932171645622104
"Cc1nn(C)c(N2CCOCC2)c1CNC[C@@H]1CCC[NH+]1C
",-0.66818,0.790332504264,4.3849725670183775
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(-n3cnc(NC(=O)C4CC4)c3)cc2)CC1
",4.14502,0.593123532731,2.3692158408154693
"COC(=O)Cc1csc(NC(=O)N(C)[C@@H](C)c2ccccc2Cl)n1
",3.7369,0.793536253491,2.754210700084201
"CSc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(F)cccc2F)ccc1N
",3.4529,0.470949127996,2.6793054383177197
"O=C(C[C@@H]1C[NH2+]CCO1)N[C@@H]1CCc2ccccc2C1
",0.0124,0.839772986898,3.942031274546955
"CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cc1ccc2c(c1)CCC2
",3.938,0.5800782108020001,2.2162617856271933
"O=C(Nc1ccc(N2CCOCC2)cc1)C1(S(=O)(=O)c2ccccc2)CC1
",2.4682,0.8538051028679999,2.1929231646352254
"C[C@](O)(CNC(=O)c1cccc2ccccc12)c1ccccc1
",3.4773,0.758127007757,2.3171379487882966
"Cc1c(Cl)cccc1NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1
",4.75822,0.642481256493,2.2166344273627754
"O[C@H](Cc1ccccc1F)[C@H]1CCOC2(CCOCC2)C1
",2.7049,0.92710062625,3.84017586875656
"COc1ccc(CN(C)C(=O)[C@@H]2CCO[C@@H]2C)cc1F
",2.2177,0.85143194504,3.103677252975306
"C[C@@H]([C@H](C)S(C)(=O)=O)N(C)C(=O)CCCc1c[nH]c2ccccc12
",2.7706,0.8297935704620001,3.2118537128918003
"C[C@H]1CCC[C@H](NC(=O)c2cc(-c3ccco3)nc3c(C(N)=O)ncn23)C1
",2.3967,0.734730607285,3.4349759708704406
"N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)cc1
",1.94048,0.937858417399,2.531757279591652
"C=CCOC[C@@H](O)Cn1cnc2c(N)ncnc21
",-0.028,0.566901848255,3.1317619358253013
"O=C(CC[NH2+]C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCOCC1
",1.8665,0.8593505942540001,2.8765833356175072
"CCOC(=O)CN(C)c1c(C)c(C)nc2ncnn12
",0.74044,0.770404784128,2.7963276417493703
"COc1ccc(-c2ncc(C(=O)N3CC[C@@H](C(N)=O)C3)s2)cc1
",1.7661,0.931749788565,2.5896726663784
"Cc1ccc(C2(c3noc(C[NH+]4CCC(OCc5cccnc5)CC4)n3)CCCC2)cc1
",3.39722,0.606453701448,3.5585997990761
"O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
",3.7987,0.7634097453650001,2.591474520907465
"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCC(F)(F)F
",2.5096,0.84595146096,2.6493668676330184
"CCc1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1
",2.3654,0.8593351746500001,1.5783434564423402
"O=C1C[C@H](c2ccco2)Cc2[nH]c(=O)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc21
",4.0315,0.62497038861,3.0280842281026583
"COc1cccc(C(=O)Nc2ccc3nc(N(C)C)oc3c2)c1F
",3.2938,0.781654810356,2.32608607609105
"CN(CC(F)(F)F)c1[nH]c2ccc(N)cc2[nH+]1
",1.5627,0.7959291006270001,3.910814407927512
"Cc1ccc(OC[C@@H](O)CNc2ccccc2)cc1
",2.84682,0.829787890625,2.0669662801781428
"CC(C)C[C@H](C(=O)[O-])[C@@H]1CCO[C@]2(CCOC2)C1
",0.9843,0.76196275538,4.84897663874999
"CC[NH2+][C@H]1CC[C@H](N(C)Cc2cccc(OC)c2)C1
",1.6314,0.8522619797059999,3.820996321854306
"C/C=C/C[S@@](=O)[C@H](C)C(=O)Nc1c(C)cccc1C
",2.9552400000000003,0.834390451345,3.3883299568467633
"O=C(CSc1nnc([S-])s1)Nc1cc(F)cc(F)c1
",2.4529,0.692770572545,2.8826144007088423
"C[NH2+]C[C@@H](C)C(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",1.6809,0.814462205316,6.093487322905376
"C=CCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
",4.31458,0.267782590346,2.3843990831242015
"CCc1nn(C)cc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1C
",2.01562,0.913721622671,2.3224229562708256
"C[C@@H]([NH2+][C@@H]1CCC[C@H](S(C)(=O)=O)C1)C1CC1
",0.7041,0.8076707670569999,4.783170359584188
"O=C(NCc1ccnc(OCC(F)(F)F)c1)NOC1CCCC1
",2.6961,0.7818717594310001,2.6810966960507567
"CCc1cnc(CCNC(=O)Nc2cc(OC)ccc2F)s1
",3.2174,0.844626153567,2.2575665333654165
"COc1ccc(C)cc1NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
",2.26042,0.546494626254,2.09608719260725
"Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c3cc2c1C
",2.31026,0.673816245325,3.1561319942034007
"O=C(Oc1ccc2nccnc2c1)c1ccccc1-n1cccn1
",3.0347,0.424275199867,2.2207933673702995
"CC(C)CC[C@H]1CCC[NH+]1Cc1cnc2ncccn12
",1.7128,0.906893724922,4.747711007496648
"O=C(NCc1nc2ccccc2[nH]1)[C@H]1CCCO1
",1.3581,0.8668795108990001,2.5799179163597508
"CC[C@@H](NC(=O)[C@@H]1CC(=O)N(CCOC)C1)c1ccc(C)c(F)c1
",2.19632,0.8327762104800001,2.9570237720633967
"CCOC[C@H]1CCCN(C(=O)CC2(O)CCCC2)C1
",1.9567,0.8343599407350001,2.996008424700287
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",4.32538,0.644893083958,3.2466518019881505
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",2.3588,0.831930470399,3.1800220654440503
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"O=C(Cn1nc(-c2ccco2)ccc1=O)N[C@@H](C(=O)[O-])c1ccccc1
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"C=CCN1C(=O)[C@@H](CC)S/C1=N/c1cccc2ccccc12
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"N#Cc1ccsc1NC(=O)COC(=O)c1cnccn1
",1.20528,0.857862343767,2.352061544379291
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"O=C1C(Cl)=C(NCc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2
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"CC[NH2+][C@]1(CO)CCC[C@H]1CC[NH+]1CCCC[C@H]1CC
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"NC(=O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C1CCCCC1
",2.8697,0.834171169117,3.2264156426613155
"O=C(Nc1ccccc1C(=O)[O-])c1ccc(CN2CCOCC2)cc1
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",-0.9998,0.7831516278790001,4.100053676378376
"Cc1ccccc1NCCC(=O)Nc1cccc(NC(=O)NC2CC2)c1
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",2.954,0.881497151794,2.321816437160999
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",0.6873199999999999,0.8440410087829999,2.9121900659484665
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"O=C(NCc1ncccc1F)Nc1cccc(-c2ccc3c(c2)CCO3)c1
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"CC1(NC(=O)[C@@]2(C)CCCO2)Cc2ccccc2C1
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"Fc1ccc(-c2cn3nc(N4CCOCC4)sc3n2)cc1
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"CC[C@H]1CCC[C@@H]([NH2+][C@@](C)(CC)C(=O)[O-])C1
",0.4372,0.756210809154,4.989439411462541
"CCCCOc1cc2c(cc1Br)[C@@H]([NH2+]CCC)C(=O)N2
",2.5946,0.746687654927,3.921743591585523
"Cc1ccccc1-c1cnc(CNN2CCCCC2)s1
",3.60902,0.907237190185,2.5112247914800943
"[NH3+][C@H](CCC(F)(F)F)[C@@H]1CCc2cccnc21
",2.0644,0.873528811334,4.0363460932854585
"C[C@@H]([NH2+]Cc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(F)cn1
",2.6714,0.904558108442,3.2962389224806166
"CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc4nsnc4c3)ccc21
",3.0459,0.715844017799,2.4643689188809788
"COC(=O)[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)c1ccc(C)cc1
",3.40722,0.815976884229,3.1583606313023798
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccccc2CC(F)(F)F)[C@@H]1C
",3.6708,0.7901913600049999,3.3096157490560847
"COc1ccc(Br)c(C(=O)NNC(=O)[C@@H](C)Oc2cccc(C)c2C)c1
",3.30304,0.7142338209450001,2.527974163849974
"Cc1nnc2ccc(C(=O)N[C@H](C#N)C(C)(C)C)cn12
",1.7058,0.907936384765,3.277367584259516
"C[C@@H]([NH2+]CC1([C@H](O)c2ccccc2)CC1)c1ccc(F)cc1F
",3.103,0.8328843798510001,3.8407302602779816
"COC(=O)c1ccc(/N=C(\Nc2ccc(Cl)cc2)n2sc(C)cc2=N)cc1
",4.42539,0.370955631225,2.7722992411902485
"CCc1ccc(C(=O)NNC(=O)N[C@@H](CC)c2c(C)nn(C)c2C)cc1
",2.69464,0.715905982335,2.8107828312389245
"C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)[C@@H]1CCOC1
",2.693,0.7997673519480001,3.3077322808132408
"O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cc2ccccc2oc1=O
",4.3562,0.39985920305,2.7809146203804307
"[NH3+][C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F
",0.5874,0.8362659078329999,3.4756998576062426
"CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1F)c1ccc(C(N)=O)cc1
",2.8302,0.930350789682,2.9987552405948663
"CCCNC(=O)c1cccc(C(=O)Nc2cnc(C(C)(C)C)nc2)c1
",3.1662,0.8631109525399999,2.1180157846716248
"COC(=O)c1cc(OC2CC[NH+](C)CC2)cc(C)c1N
",0.41972,0.634792963251,3.5726900611257038
"COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1OCC[NH+](C)C
",-1.5098,0.510287300349,3.6414768984393326
"Cc1csc(C[C@H](O)[C@H]2CSCCO2)n1
",1.48692,0.8843862730050001,3.9710795430490315
"CC(=O)N[C@H](CC(=O)N1CCc2sccc2[C@@H]1C)c1ccc(C)cc1
",3.76972,0.87965361311,3.0397041822719983
"COc1cc(CBr)ccc1OC[C@H]1Cc2ccccc2S1
",4.6859,0.685036445347,2.8815000330917537
"Cc1nc([C@H](NC(=O)[C@@H]2CSC(=O)N2)c2ccccc2)n[nH]1
",1.14372,0.7951464423829999,3.4244670725128827
"N#Cc1cc(O)c(Br)cc1O
",1.73198,0.650950942282,2.702408824360889
"O=C(N[C@@H]1C=CS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1
",-1.2166,0.699757754323,3.6807629089789513
"Cc1cc(C)cc(CCNC(=O)NC[C@H]2CCC[C@@H]2O)c1
",2.30614,0.7802687883660001,2.880710598935796
"COCCCOc1cccc(C[NH+]2CCNC(=O)CC2)c1
",0.0067,0.716235965901,3.8580579145545553
"Cc1onc(-c2ccccc2)c1C(=O)NNc1cc(Cl)ccc1Cl
",4.71372,0.630489526119,2.1490692293293847
"Cc1cccc(NC(=O)C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1C
",2.83374,0.733148453873,2.0285026325906443
"N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1
",2.14488,0.699600497973,2.501834337647269
"Cc1nc(CCNc2nccc(-c3cc(C(=O)[O-])ccn3)n2)cc(=O)[nH]1
",-0.05158,0.6492443964010001,3.1601257472599187
"Cc1c(C(=O)O[C@H](CC(C)C)c2ccccn2)cnn1C(C)C
",4.1116199999999985,0.72425584434,3.0641175691679194
"Cc1cccc(Oc2nccnc2C#N)c1
",2.449,0.7647453447370001,2.219623391736292
"COCCC(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1
",4.1075,0.728478944635,3.3234906355620417
"CN(Cc1cc2c(cc1OC(F)F)OCO2)CN1CCCCC1=O
",2.4185,0.794708798935,2.661360632044317
"COc1cccc(CO[C@@H](C)C(=O)N(C)c2cccc3ncccc23)c1
",3.8115,0.65745318621,2.642815096765556
"Cc1c(Cl)cccc1NC(=O)CN1C(=O)CCC1=O
",1.73592,0.86429273285,1.9233223163055837
"CCOC(=O)c1c(NC(=O)[C@@H]2C=C[C@H]([NH3+])C2)sc(C)c1C
",1.66674,0.660701920427,3.920997746400285
"O=C([O-])CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
",0.9306,0.780808373231,2.369031885505517
"Cc1cc(C)n2nc(NCc3ccc(OCc4ccccc4)cc3)nc2n1
",3.93224,0.545950665916,2.140074355216793
"CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+][C@@H]2CCCC[C@@H]2O)C1
",0.2091,0.7931181411820001,4.848937893534095
"CCc1ccccc1-n1cnnc1SCC(=O)NC1CC[NH+](C)CC1
",0.7151,0.75809556055,3.32046854386895
"c1ccc([C@@H](Cn2cncn2)[NH2+]Cc2ccn(-c3ccccc3)n2)cc1
",1.9687,0.559894682232,3.4988106668918943
"O=C(Nc1ccccc1Br)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",4.1393,0.742526103655,1.9015485988140028
"Cn1cnnc1C[NH2+]Cc1ccc(C(F)(F)F)cc1
",1.0975,0.91673011036,3.3167540233503523
"Cc1nn(C)c(Cl)c1CNc1ccc(OC(C)C)cc1
",3.78122,0.8843916626549999,2.139112159027801
"COC(=O)c1cccc(NC(C)=O)c1
",1.4316,0.730090577396,1.43837856140064
"CCN(Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1)C[C@@H]1COc2ccccc2O1
",3.9065,0.489803908356,3.167222383377829
"COCCOc1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1
",2.97758,0.7202853299099999,3.014463086583301
"Cc1cc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1
",6.4170099999999985,0.522991734056,2.957837342423017
"CC(C)(C)OC(=O)N1CC[C@H](Sc2nc3cc([N+](=O)[O-])ccc3s2)C1
",4.306,0.557695837787,3.0731489559254332
"CN(C)C(=O)c1cccc(C(=O)Nc2ccc(F)cc2F)c1
",2.9189,0.939393778777,1.7417218187252193
"CSCCn1/c(=N/C(=O)c2ccco2)sc2cc3c(cc21)OCO3
",3.1286,0.703896113319,2.749845990803204
"CCC[NH2+][C@H]1CCC[C@@H]1c1cc(OC)cc(OC)c1
",2.3133,0.856759053204,3.9480783731363576
"Cc1ccc(C)c(NC(=O)CCCSCc2ccccc2)c1
",4.95554,0.7012949043269999,1.7740222582856564
"O=C(NCCCOCC1CCOCC1)c1cccc(F)c1Cl
",3.0422,0.7733115904889999,2.2669101703735706
"Cn1ncc2c1CCC[C@H]2NC(=O)CCc1ccc2c(c1)OCO2
",2.2752,0.937331686313,2.8360600507335523
"C[C@H]1Oc2ccccc2N(CC(=O)N[C@@H]2CCN(C3CC3)C2=O)C1=O
",0.68,0.8874105247669999,3.1085017646895814
"[NH3+][C@@H](Cc1cccc(Br)c1)[C@@H]1CSCCS1
",2.4507,0.926274223918,4.194617035394956
"CCn1cc[nH+]c1CCC[C@@H]([NH2+]C)C1CC1
",0.6166,0.7162926021870001,5.37382077703692
"O=C1C[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CN1CCc1ccccc1
",3.3534,0.449415548677,2.838765328371167
"c1ccc(Sc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1
",3.3984,0.8153781915009999,2.435666620792027
"CCNC(=O)CS(=O)(=O)Cc1csc(-c2ccccc2OC)n1
",1.8696,0.825570304465,2.312018378743065
"CC[C@H](CO)N1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1
",1.2935,0.8345520427500001,3.2104442560804447
"CCc1ccc(C(=O)N=C=S)o1
",2.085,0.5200716946630001,3.0408324704987466
"CC[C@H]1CC[C@](O)(c2ccc(Cl)cc2F)C1
",3.8768,0.807694816802,3.1268946881769555
"Cc1cc(NC(=O)CCSc2ccccc2)n(-c2nc3c(F)cccc3s2)n1
",5.05042,0.431932205937,2.389810963466081
"C=C(C)[C@H]([NH2+]CCC)[C@@]1(C)CCCO1
",1.4736,0.671768715416,5.158723780486166
"O=[N+]([O-])c1c(NC2CCC([NH+]3CCCCC3)CC2)nc2sccn12
",2.0959,0.656547736921,4.025972803990018
"C=CCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",2.8087,0.781492794735,2.8346066103798684
"COc1cc(S(=O)(=O)C[C@H](C)CCl)ccc1[N+](=O)[O-]
",2.252,0.45786705694,2.8737240144438765
"CCCC[NH+]1CCC(N[C@H](C)c2nc3cc(Cl)ccc3n2C)CC1
",2.7247,0.836405398293,4.044716417895802
"C[C@H]1C[C@H](OCCC(N)=[NH2+])CC(C)(C)C1
",0.7242,0.5430741058780001,4.153244856108064
"CCOC(=O)C1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1
",1.4594200000000002,0.6877945512479999,3.4108875551212403
"C[C@@H](C(N)=[NH2+])N1CCN(C(=O)NC2CCCC2)CC1
",-1.239,0.466261681438,3.119895410670291
"c1cc(-c2nc(C3CC3)no2)c2cc[nH]c2c1
",3.0953,0.7195727514560001,2.313805043379018
"C[NH+](Cc1ccc2c(c1)CCO2)C1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C
",2.5667,0.883647026022,5.124573778020382
"OC[C@@H]1CC[NH+](CCOc2ccccc2Br)C1
",0.725,0.854856404016,4.341357863885678
"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccc(OC)cc3O)C2)CC1
",-1.2216,0.671664989481,5.269912559229031
"CCn1c(SCC(=O)N[C@@H](C)C(C)C)nnc1-c1cccc(C)c1
",3.52622,0.7612511258660001,2.579864546238049
"O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1cc(Cl)c[nH]1
",3.2452,0.767494168943,2.3959774665860163
"Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(C)ccc3O)C2=O)cc1
",3.84894,0.45041136133,2.1712238079918684
"O=C(NC1CCCCC1)c1ccc(Cn2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2=O)o1
",3.4128,0.5716967202809999,2.465105917992947
"CCOCC(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C
",2.744,0.8172950419930001,2.9945866469039033
"CCC(=O)N1CCC([NH2+][C@H](C)c2cc(C)c(CC)s2)CC1
",2.64432,0.888675951148,4.022224144932431
"Cc1cc(C(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C)n1Cc1cccs1
",3.50664,0.759614874308,3.1386388122470947
"CNC(=O)CC[NH+](Cc1ccc(C(F)(F)F)cc1)C1CC1
",1.3888,0.826480801113,3.8583766508656985
"CS[C@H](CO)[C@@H](C)[NH2+][C@H](C)Cn1c[nH+]c(C)c1C
",-0.016659999999999998,0.755020591075,5.927269644753709
"C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2)CC1
",1.9232,0.7820022946359999,2.4375378256409683
"C=CCCC[C@@H]([NH2+]C)[C@]1(C)CCCO1
",1.4736,0.512476097622,4.891286346664924
"NC(=O)c1ccc(CSCCOc2ccc(F)cc2Cl)cc1
",3.8902,0.753077040493,1.9622950693455667
"c1cnc2c(C[NH2+][C@H]3CCO[C@@]4(CCSC4)C3)cccc2c1
",2.3529,0.945734221841,4.82052159198369
"CN(Cc1ccc(Cl)s1)C(=O)/C(C#N)=C/c1ccco1
",3.56008,0.625366917513,2.7021006855013283
"Cn1ncc2c(NCc3ccc4c(c3)OCO4)ncnc21
",1.7041,0.794627264109,2.2898907668341546
"Cn1cc(C(=O)Nc2ccccc2CC(=O)OC(C)(C)C)c(C(C)(C)C)n1
",3.8541,0.8022927292759999,2.3993778849149443
"CN(Cc1ncc[nH]1)C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
",4.4836,0.535880102662,2.426051643309816
"COC(C)(C)CNC(=O)N[C@H]1CCC[C@H]1Cc1ccccc1
",3.122,0.837034368493,3.0452299580144797
"CC1(CNC(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)CCCC1
",2.9219,0.854638128972,2.4120584542925148
"COc1ccc(C[NH+]2CCC[C@@H](c3nnc4n3CCC4)C2)c2ccccc12
",2.3486,0.774677762958,4.073713276065247
"[NH3+]Cc1cccc(NC(=O)C[C@H]2CCCCO2)c1
",1.3262,0.85440999346,3.0100454199881965
"CCN(C(=O)c1cccc(C(F)(F)F)c1N)[C@H](C)COC
",2.7846,0.84597250792,2.9090395584843964
"Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12
",4.78602,0.707016526832,1.857387036338297
"Cc1ccccc1Cn1ccnc1CN(CC(C)C)C(=O)c1ccco1
",4.13122,0.618410406084,2.369285830420002
"C[C@H]([NH2+]Cc1cccc(C#N)c1)c1cccc(F)c1
",2.52198,0.8943220474250001,3.4232315016233628
"C[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccco1)c1noc(Cc2ccccc2)n1
",3.2343,0.734887280173,3.403585723642337
"CC(=O)N1CCCc2cc(NC(=O)[C@@H](O)c3ccccc3)ccc21
",2.6578,0.908378782963,2.493550128303042
"Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
",-0.71988,0.56366598842,3.5582988709547827
"CNc1nccc([C@H]2CCc3cccnc32)n1
",1.9914,0.8548818059209999,3.171444114298376
"CC(C)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
",1.406,0.933258006796,2.4334371667913963
"Cc1cc2c(cc1C)O[C@H](C(=O)NCc1nc3ccccc3s1)C2
",3.53304,0.776106349087,2.75774457056155
"COC(=O)c1cccc(N2[C@H](C)C=C(/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)[C@H]2C)c1
",-1.11312,0.530328254825,4.857510702169035
"CSCC[C@@H](NC(=O)c1ccoc1C)c1nnc2ccccn12
",2.85492,0.74669795146,3.0174302564806057
"COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)cc2F)c1C
",3.41772,0.605336243214,2.1998503070662725
"C[C@@H]([NH2+][C@H](C)c1ccccc1N(C)C)c1ccc(N2CCOC2=O)cc1
",3.0948,0.856365457685,3.7653221435222872
"O=C1C[C@H](CNS(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccc2c(c1)OCO2
",2.7655,0.765633928205,2.930416664097109
"CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccc(C)cc3)=N2)cc1OC
",2.74932,0.829017934877,2.7663106155820216
"CSCC[C@@H]([NH2+]Cc1ccc(C)cc1)c1nnc2ccccn12
",2.59552,0.7235118567899999,3.625616207842677
"CCOc1ccccc1CN(C)C(=O)c1ccc2[nH]cnc2c1
",3.2338,0.774537435523,2.152545367379428
"CC[C@H](O)C[NH+]1CCC(NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)CC1
",0.4883,0.673018863352,3.8822745872029336
"COC(=O)C1(NC(=O)[C@@H](C)Oc2ccc(C)cc2)CCCC1
",2.36432,0.8489334593790001,2.5911656462650057
"C[C@H](NC(=O)CCc1nc(C2CC2)no1)c1cccc(N2CCCC2)c1
",3.3572,0.809900879587,2.7167959449984043
"Cc1ccc(C(N)=S)cc1
",1.62922,0.622538621365,1.5440591102652572
"CC(C)CC(=O)Nc1cccc(CNC2=NS(=O)(=O)c3ccccc32)c1
",2.9099,0.838727299455,2.287103883562713
"C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccccc2)CC1
",3.0969,0.8994724597210001,2.5797455752601355
"CCNC(=O)CNC(=O)c1ccccc1SCC=C(C)C
",2.6108,0.599452701461,2.2365324798486146
"C[C@H](Nn1cccc1)C(c1ccccc1)c1ccccc1
",4.2522,0.7069866564020001,2.838599544949544
"CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
",2.3626,0.605492015066,3.3529219647723134
"Cc1ccc(-c2nnc(S(=O)(=O)CC(=O)NC3CCCC3)n2C)cc1
",1.62302,0.879746832086,2.397606840572248
"CC[NH2+][C@H](C)c1ccnc(N2CC[NH+](C)CC2)c1
",-0.9394,0.75936824095,5.086157410938422
"CCC(C)(C)C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1
",5.09462,0.754127996762,2.3747561175994853
"C[NH+](C)Cc1nc(C(C)(C)NC(=O)c2cccc(-c3ccoc3)c2)no1
",1.6392,0.708005270617,3.3694975611180333
"COCCCNC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",0.3303,0.7213320939040001,4.113001574261198
"C[C@H](OC(=O)c1cc(C#N)cn1C)c1ccccc1N(C)C
",2.88078,0.8078126147939999,3.114293351183038
"CN(Cc1[nH+]ccn1C)C(=O)C[C@@H](O)c1ccc(Cl)cc1
",1.5747,0.919554852633,3.827408760317045
"COc1cccc(CO[C@H]2CC[NH2+]C2)c1
",0.5475,0.7991323873370001,3.659186539373625
"COc1ccc(CCNC2=[NH+][C@H]3C(=N2)C([O-])=NC(=O)N3C)cc1OC
",-2.1226,0.6725041098729999,4.200081340063035
"Cc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1
",2.1974400000000003,0.687831591303,2.139026051801693
"CC(C)(C)C(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1
",3.4471,0.600204257398,1.9952539291335312
"C[C@@H](O)C[C@@H]1CCCCN1C(=O)CCOc1ccccc1
",2.6075,0.873714502957,2.7866253577363183
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](N(C)[C@@H]2CCS(=O)(=O)C2)C1
",-1.1447,0.7048550031440001,4.764573648910564
"CCOc1ccc(Br)c2c1C(C)(C)C[C@H]2Cl
",4.809,0.6812395877320001,3.360877664335669
"Cc1ccc(CNC(=O)N[C@@H](C)c2ccc(C)o2)c(OC[C@@H]2CCOC2)c1
",3.87214,0.748847078219,3.15085649035096
"CC[C@@H](C)[C@](C)(O)[C@]1(C[NH3+])CCc2ccccc2C1
",2.2007,0.860883080975,4.346194730333649
"CSc1ccc(-c2noc(Cn3c(=O)n(CCc4cccs4)c(=O)c4ccccc43)n2)cc1
",4.2876,0.312686727126,2.500693449244274
"Cc1cc([C@@H](C)[NH2+]C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)c(C)s1
",1.70724,0.8399553991940001,4.444399559841736
"CC(C)[C@H]1CC[C@H](C)C[C@@H]1NC(=O)c1cccnc1
",3.2722,0.890821409831,3.092568583186167
"Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1
",2.49032,0.522365230198,2.271967439331597
"COc1ccc(-c2cnc(CSc3nnnn3-c3ccc(OC)cc3)o2)cc1
",3.6268,0.42715560418,2.222940940535084
"CCOC(=O)C(=O)NNC(=O)Cn1ccc2ccc(Cl)cc21
",1.0052,0.50794294353,2.3277384895953315
"COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NCc1ccco1
",2.7482,0.620188676101,2.5796682695303303
"CCOC(=O)c1cccc(NC(=O)N(C)[C@@H](C)CSC)c1
",3.0785,0.810473442904,2.6898147075458603
"CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CN2CC(=O)NC2=O)cc1
",2.2152,0.759090252016,3.1178029278333734
"Cc1cc(C)c(CNC(=O)Cn2nnc3ccccc3c2=O)c(=O)[nH]1
",0.41304,0.730813426061,2.3244477196931257
"Cc1nc(CC(=O)NNC(=O)c2cc(Br)c[nH]2)cs1
",1.54582,0.7460788818790001,2.498553442798828
"CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@]12C(=O)N(C)c1ccccc12
",3.18722,0.666157640561,3.460968499257378
"CCc1nn(C)cc1CN[C@H](C)[C@H](C)c1nc2ccccc2s1
",3.874,0.722593077476,3.4004338179702884
"N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1
",3.5104800000000003,0.676571056868,1.8547797351648927
"N#C/C(=C/c1ccc(N2CCCCC2)o1)S(=O)(=O)c1ccccc1
",3.60828,0.7734938320579999,2.5198802956288144
"O=c1sc2ccccc2n1CSC(=S)N1CCOCC1
",2.3708,0.792305444748,2.7194181826593433
"COc1cccc([C@H](CNS(=O)(=O)c2ccccc2)N2CCOCC2)c1
",2.047,0.804755240074,2.4576956373060965
"C[NH+](C)CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1
",2.2416,0.807748546542,3.5972544933642268
"CCc1[nH]nc(-c2ccc(OC)c(OC)c2)c1NC(=O)c1cccc(OC)c1
",3.9172,0.626333196287,2.157196054886615
"CCOC(=O)[C@H](N)C(C(F)(F)F)C(F)(F)F
",1.6176,0.6191345286609999,3.3243663391670992
"CC/[NH+]=C(\NCc1nnc2n1CCCCC2)NC[C@H]1CCCO1
",-0.6808,0.516250905571,3.791546011314007
"CCN(C(=O)Cc1ccc(NC(=O)C2CC2)cc1)[C@@H](C)c1ccc(F)cc1
",4.3264,0.7579772493350001,2.448195801988149
"CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
",2.5151,0.556278012106,3.273388028319133
"COc1cc2c(cc1OC)CN(C(=O)CCC[NH2+][C@@H]1C[C@@H](C)N(C)C1)CC2
",1.0247,0.7323212498459999,3.9450669299114
"Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)Nc2ccccc2Cl)c1
",5.495419999999998,0.363905978056,2.4687492493849104
"C=CCSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
",3.572,0.227694714662,2.1658251116823277
"CNc1cc([C@H]2CCCN(C(=O)CC(C)(C)C)C2)nc(-c2cccnc2)n1
",3.7225,0.8663198350839999,3.0445871299233715
"Cc1ccccc1CC(=O)N[C@@H](Cc1ccccc1)C1CC1
",3.67502,0.841262534498,2.3292593951390828
"O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)Nc1ccccc1F
",4.6669,0.631050047864,1.9631358515612585
"CC(C)c1nn(C)c2sc(C(=O)NCCn3cnnc3C(C)C)cc12
",2.9031,0.726978910423,2.931039864939184
"COCCn1c(C)c(C)c2cc(C(=O)NCc3csc(C4CC4)n3)ccc21
",4.16844,0.640262092389,2.453121710825876
"Cc1cc(C(=O)N(C)C(C)C)c(C)n1C1CCCCC1
",4.09054,0.7855062678939999,2.2889081030837453
"Cc1csc([C@@H](C)NC(=O)c2cc(C)n(C(C)C)c2C)n1
",3.94176,0.898127611892,2.862774163879002
"O=C1CCC[C@H]1CCOc1ccc(C(F)(F)F)cc1
",3.8435,0.8057615543209999,2.5820062960113663
"COC(=O)CCCNC(=O)N[C@H](C)c1cc(C)sc1C
",2.67834,0.623986447239,2.6763521996441297
"CC1=C(CCN(C)C(=O)[C@@H]2C=C(COc3ccc4sc(C)nc4c3)ON2)[C@H](C)N=N1
",3.74762,0.7059624268279999,4.451372059635097
"COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c([N+](=O)[O-])c1
",4.3099,0.381801991203,1.9613722188081224
"CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(O)cc1
",4.3597,0.471909133469,2.486893506201124
"Cc1cccn2c(=O)cc(C[NH+](Cc3ccc(F)cc3)C3CC3)nc12
",1.88952,0.7763822971050001,3.7312544154383622
"Nc1ccc(F)cc1[C@H]1CCC[NH2+]1
",0.8062,0.628416108944,4.271047602632966
"O=C([O-])c1cc([N+](=O)[O-])c(F)c(C(F)(F)F)c1
",1.1162,0.453964677123,3.0309939521446703
"Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
",5.07504,0.245997233298,2.6933900719287043
"CC[C@H](C)[C@H](NC(=O)N1CCCC1)C(=O)N(C)C[C@@H](C)C(=O)NC
",1.047,0.736543842572,3.362659378521044
"COc1cccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)c1OC
",5.737,0.299482962884,2.2861484380047425
"COc1ccc2c(c1)C/C(=N\O)C2=O
",1.2642,0.542959406105,2.459914905218765
"CCC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21
",1.47592,0.7445952332439999,2.291224583955625
"CC(C)[NH+](CCCNC(=O)[C@H]1CC=CCC1)C(C)C
",1.5507,0.5373677521060001,4.013954677165769
"COc1ccc(CC[C@@H](C)NC(=O)NCc2cccc(Cl)c2)cc1
",4.1691,0.759390448956,2.2357245626921816
"CC(C)[C@H](NC(=O)NCCc1ccsc1)c1nc2ccccc2[nH]1
",3.8634,0.616057670299,2.802437547150181
"CC(C)C[C@H](Nc1cnn(C)c(=O)c1Cl)C(=O)Nc1nccs1
",2.3555,0.830641000316,3.0906626241129733
"Cc1ccc(CC(=O)N2CCC(c3nnc(-c4nccc5ccccc45)o3)CC2)cc1
",4.541919999999998,0.47037816804,2.389563889570274
"CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1
",1.1046,0.612199130542,3.449675013739978
"O=C(CN[C@@]1(CO)CCc2ccccc21)NOCc1ccccc1
",1.658,0.682536073984,3.0316903804038833
"CCc1ccc(C[C@@]2(c3ccc(Br)cc3)NC(N)=NC2=O)cc1
",2.894,0.860381797304,3.0713569267334293
"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@H]1c1cnn(C)c1C
",-2.59478,0.564775923286,5.300578027149957
"Cc1cccc(OC(=O)/C=C/c2ccc3c(c2)OCO3)c1
",3.3425199999999995,0.482748883405,2.0439977187928253
"Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12
",3.41834,0.577966660643,3.0672176669133098
"CCOc1ccc([C@H](O)C[NH+]2CCC(C)(C)C2)cc1
",1.4335,0.8521246089579999,4.1537599406254735
"Cc1ccc(NC(=O)c2cccc3ccccc23)c(N)c1
",3.98272,0.671172970875,1.6763628512014002
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Sc2nccn2C)C1
",-0.8633,0.808153928285,4.859199624834523
"CSc1cc(-c2ccc(Cl)cc2)n[nH]1
",3.452,0.7751740700220001,2.4873025087690617
"CCC[NH2+]C[C@H]1CCCO[C@@H]1c1ccccc1COC
",2.2741,0.7781654510870001,4.058072280706194
"CCn1nc(C)cc1CC(=O)C(C)(C)[NH+](C)C
",0.24612,0.817645711862,3.6925326657566386
"CC[C@H](C)NC(=O)CN1CCN(C(=O)c2cccc3[nH]ccc23)CC1
",1.8404,0.8769623503,2.5329049029789914
"O=C(Nc1ccc2c(c1)OCO2)[C@H](O)c1ccccc1
",2.0874,0.9003385289110001,2.301074303976579
"O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCC(Cc2ccccc2)CC1
",2.0307,0.6499813482600001,3.203217716209358
"Cc1ccc(OCC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2O)c(C)c1
",3.76874,0.443372416541,2.483296032556733
"Cc1csc2nc(CSc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)cc(=O)n12
",3.24562,0.344585303663,3.0397028331005203
"C=CCNC(=O)c1cccc(-c2ccoc2)c1
",2.8624,0.809792595749,2.1570920135517007
"CN(Cc1nccs1)C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F
",3.8038,0.793359536856,3.2818969063917542
"O=C(C=C1CCSCC1)N[C@H]1CCC[C@H](C2CC2)C1
",3.5248,0.7823140443340001,3.714540750758736
"CCOC(=O)c1sc2nc(C)nc(N(C)Cc3ccccc3)c2c1C
",4.12124,0.619995562767,2.286252115297522
"COCc1cccc(NC(=O)Nc2cnn(CC(=O)N(C)C)c2)c1
",1.7617,0.8503106132289999,2.2022415295927718
"CC[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1N(C)CC[NH+](C)C
",-0.6794,0.728845724064,4.936160848452497
"CCCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccc(OC)cc1
",4.17842,0.685761972275,2.218205314064741
"Cc1cc(C)cc([C@H](C)NC(=O)NCC(C)(C)CCO)c1
",3.0722400000000003,0.745312087765,2.8493557572855948
"Cc1cccn2nc(NC[C@H]3CCCOC3)nc12
",1.87622,0.903714177839,3.0349286565629416
"Cl[C@H]1CCC[C@H]([C@@H]2CCOC3(CCCC3)C2)C1
",4.5234,0.59945618461,4.316000409983247
"CCn1cnnc1CCNCc1cccc2cn[nH]c12
",1.5066,0.672360230388,2.6770148827447606
"O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
",2.7747,0.634152434823,2.6574183342453233
"O=S(=O)([N-]c1c(F)cc(Cl)cc1F)c1ccccc1F
",4.1514,0.819661247661,3.14966707744272
"COc1ccc(N2C(=S)CO[C@@H]2c2ccc(Br)cc2)cc1
",4.3205,0.725073443882,2.929933614428452
"COc1cc(C=O)ccc1OCC(=O)Nc1ccc(Br)cc1C
",3.5961199999999995,0.761121165538,1.8933063595122943
"Nc1c(Cl)cccc1C(=O)OCCOc1ccccc1F
",3.2971,0.513754191942,1.9210535291675035
"Cc1ccccc1[C@@H]1CN(C(=O)c2scnc2C2CC2)[C@H](C)CO1
",3.93112,0.8200325392129999,3.5370696996652065
"COC1CCC(N(C)S(=O)(=O)c2ccc(C)c(N(C)C)c2)CC1
",2.63912,0.823922853354,2.433905777936612
"Cc1nn(C[C@@H](C)C(=O)N2CCC[C@H]2c2ncc3c(n2)CC[NH2+]C3)c(C)c1C
",1.21766,0.871173185478,4.348268911957073
"CC[C@H](c1nc(C[NH+](C)C)no1)[C@@H](C)O
",-0.4115,0.725319324977,4.725586009954219
"C[C@H]1CCCC[C@H]1N(C)C(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1
",1.3467,0.7755427887890001,3.3206326759568547
"Cc1ccc(C[NH2+]Cc2ccc(CN3CC[NH+](C)CC3)cc2)o1
",0.18192,0.81831035053,4.0199214032838215
"CCCC[C@H](COC)NC(=O)Nc1ccc(F)cc1Br
",3.9149,0.7595076227509999,2.5994275376394675
"Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
",1.75422,0.728928865425,2.2412877196931262
"COC(C)(C)c1noc([C@H](C)Sc2ccnc3cc(Cl)ccc23)n1
",5.006,0.569144236491,3.3246522928198248
"O=C(NCc1ccc(-n2cccn2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",3.6902,0.700344925317,2.791109169344672
"Cc1nc([O-])c2c(n1)C[NH+](Cc1cccn1C)CC2
",-0.66168,0.811236309707,4.934998168290028
"Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
",4.23,0.531077213178,3.213365161036568
"FC(F)Oc1ccc(N2CCCC3(C2)OCCO3)nc1
",2.0263,0.8544523258069999,3.1898040121993905
"C[C@@H](Cn1cncn1)NC(=O)N[C@@H]1CCCN(c2ccccc2F)C1
",1.7739,0.8715848021870001,3.0733479734807907
"CC1(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)Cc2ccccc2C1
",3.2125,0.8975704362729999,2.267905251778851
"CC(=O)c1ccccc1NC(=O)C[NH+](CCO)[C@@H]1CCCc2ccccc21
",1.7825,0.658284155343,3.830265681160152
"O=C(N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)[C@H]1COc2ccccc2O1
",3.7983,0.364435135235,2.9743171752138995
"CCOc1ccc(N2C[C@@H](NC(=O)Cc3ccc(F)cc3)CC2=O)cc1
",2.6886,0.8620802023090001,2.3989038701543297
"Cc1nccn1Cc1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1
",4.2873199999999985,0.653375200862,3.0498776003701096
"CCC(=O)N1CCc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1
",4.7519,0.644337589548,2.119371114966308
"Cc1ccc(Cn2cc(Br)c(NC(=O)c3cnccn3)n2)cc1
",3.04462,0.755560393157,2.225661451295512
"Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](C)C2)ccc1Br
",2.8052200000000003,0.913422214943,2.8131144557725083
"Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)C[C@@H](c1cc(F)cc(F)c1)C3
",4.89562,0.469004643779,3.0111057125517986
"COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)cc1Cl
",4.84922,0.53963873964,1.9604219474740567
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)[C@H]1Cc2ccccc2O1
",2.4413,0.840383047479,2.995906234585883
"Cc1nc2ccccc2n1CCC(=O)NN
",0.72472,0.46057539734,2.0075300138098697
"O=C(Nc1cccc(CNc2ncccn2)c1)c1ccc(F)cc1
",3.4801,0.73794927428,1.820848188605403
"COC[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
",2.7488,0.8859815967010001,2.2003598430651192
"CC(=O)c1ccccc1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1
",3.0871,0.660805272999,2.0882257472599197
"O=S(=O)(Oc1ccc(F)cc1Br)c1cccs1
",3.4174,0.789971107771,2.2473317209567596
"COc1ccsc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C
",3.36742,0.60696950401,3.455251717598161
"CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
",5.1722,0.687835155724,2.7221300711344
"CC(C)(C)c1nccc(-n2ccc(=O)c([N+](=O)[O-])c2)n1
",1.8332,0.6192787348359999,2.960969641545285
"C[C@H]1SCCC[C@@H]1[NH2+][C@@H]1CCc2ccccc2C1
",2.3914,0.865988565096,4.503407054042532
"CCCC(=O)N[C@H](C)Cc1ccc(Cl)cc1
",3.1873,0.8279808211409999,2.1046924553586006
"Cc1ccc(Nc2cccc(F)c2C#N)cc1C(=O)[O-]
",2.1129,0.929072584034,2.5161882429438847
"O=C(/C=C/c1ccc(Br)cc1)Nn1c(-c2ccncc2)nc2ccccc2c1=O
",4.0045,0.463115756441,2.3733693171256203
"Cc1cc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)c(C)n1C[C@@H]1CCCO1
",5.4229400000000005,0.559962448162,2.8779737047308926
"CCC[C@H](C)NC(=O)Nc1cccc(NC(=O)CC)c1
",3.3452,0.7321612758730001,2.260320125052056
"c1csc(CCn2cnnc2SC2CCCCC2)c1
",4.0071,0.804748308662,2.617717769435448
"C=CCN(CC#Cc1ccccc1)Cc1cc2c(cc1OC)OCO2
",3.4636,0.584583341924,2.558413090760414
"O=[S@@](Cc1ncn(-c2ccccc2)n1)c1ccc(F)cc1
",2.7142,0.7406903659280001,2.911033198287216
"CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)c1ccc(Cl)cc1F
",3.8353,0.8724214576270001,2.886016199772841
"COc1ccc(NC(=O)C[NH+]2CCCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1
",1.3227,0.740796288581,3.5432340819890324
"CC(=O)C1(N2CCOCC2)CCCC1
",1.2204,0.6743841453980001,2.6984148164613693
"[NH3+]CC1(NS(=O)(=O)c2ccc(F)cc2)CCCCC1
",1.0488,0.8802254715729999,2.7601647635535453
"CCN(CC)S(=O)(=O)c1ccc(NCC(=O)N2CCCC[C@H]2C)cc1
",2.53,0.802639475448,2.5823830696378067
"CCOc1ccccc1CN(C(=O)[C@H]([NH3+])CO)C1CC1
",0.1791,0.766137730193,3.1795259991779288
"C#CCN(CC(=O)[O-])c1n[nH]c(=O)[nH]c1=O
",-3.3523,0.526458544749,3.8408468653304433
"CN(CCc1cccs1)C(=O)c1cccc2ncccc12
",3.611,0.717883577758,2.060653960911363
"CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",5.1725,0.557505828661,4.160659871729549
"CC(C)(CCS(C)(=O)=O)CNC(=O)N1C[C@H]2CCCC[C@H]2C1
",2.2789,0.842400707202,3.3716120175678284
"N#C[C@H](c1ccccc1)[C@H]1CCS(=O)(=O)C1
",1.72848,0.790025669898,3.298774828037096
"CSc1cccc([N-]S(=O)(=O)c2c(C)sc(C)c2-c2ccno2)c1
",5.13594,0.551675417086,3.7035758579509834
"CCn1cc[nH+]c1CNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
",2.3959,0.7964863350110001,3.6566517531243448
"CCC[C@](C)(O)c1cc(F)cc(F)c1
",2.9724,0.7870724165649999,2.8024468582746995
"COc1cc([C@H]2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nnnn32)ccc1O
",2.62332,0.623261448754,3.0822938836225733
"CC(C)CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
",-0.0139,0.8332359438510001,2.3591142146611794
"Cc1nc2ccccn2c1C(=O)N1CCC(Oc2ncccn2)CC1
",2.11632,0.734681740922,2.534647021213523
"O=C(CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccc(O)cc1C(=O)[O-]
",1.9599,0.533748867523,2.60938450539806
"C[C@@H](CC(=O)Nc1cccc(F)c1)[NH2+][C@H](C)[C@@H]1COc2ccccc21
",2.6709,0.843881622717,3.8271269338116767
"COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)N4CCCC[C@H]4C)c(C)c32)cc1
",4.08162,0.723337575245,2.990804851444833
"C[C@H]1C[C@H](C)C[NH+](Cc2cnc(N)s2)C1
",0.7861,0.795569184944,5.096733976987184
"O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1
",1.3232,0.79033353368,3.3883026325099217
"C/C(=C/C(=O)N(CC(N)=O)C(C)C)c1ccccc1OC(F)F
",2.4136,0.782259261652,2.569131702355927
"O=S(=O)(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)c1ccccc1F
",3.9651,0.6388431652100001,2.7979687352401417
"CC(C)c1noc(CCC(=O)OC2(C3CC3)CC2)n1
",2.6114,0.736660445256,2.8004548606842814
"CC(C)C[C@@H]1NC(=O)N(CN(C[C@@H]2CCCCO2)C(C)C)C1=O
",2.1899,0.731180553432,3.4895582135746848
"Cc1ccc(-c2nnco2)cc1NC(=O)N[C@H]1C[C@@H]1c1ccccc1
",3.72262,0.740217313592,3.02856306831746
"CCc1ccc(OC[C@@H](O)Cn2c(C)nc3sc4c(c3c2=O)CCC4)cc1
",3.25742,0.6969547432340001,2.805640820969169
"COC1CCN(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)CC1
",2.1702,0.930186148159,2.1365991136331743
"C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccccc1SC(F)F
",3.3513,0.776512212799,2.6346298631239597
"O=C(CCn1cncn1)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",2.9545,0.872600348503,2.8579377118783778
"Cc1cc(C(=O)[C@H](C#N)c2ccccn2)c(C)s1
",3.25002,0.779208231788,3.012879727680505
"CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1
",5.1331,0.35101749065399995,2.8946055127202257
"C[C@@H](C(=O)Nc1ccc(F)c(N)c1)[NH+](C)[C@@H]1CCSC1
",0.7551,0.731317311225,4.42212641275463
"Cc1cccc(CCNC(=O)c2cn(C)nc2C(C)(C)C)c1
",2.99852,0.933379582679,2.187944126417525
"O=C(C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2)NCC[NH+]1CCCCC1
",2.1223,0.7754963564380001,3.667221458955515
"CSc1ccc(O[C@H](C)C(=O)Nc2cccnc2-n2ccnc2C)cc1
",3.70362,0.6532554096859999,2.760962082212542
"CC(C)(C)c1ccc(NC(=O)NC[C@@](C)(O)C2CC2)cc1
",3.2666,0.7835543207179999,2.6210821309119687
"Cc1nc(N)ncc1[C@H](C)[NH3+]
",-0.32988,0.600119755589,3.894021709603855
"N#Cc1cccnc1NCCNC(=O)c1ccc(F)nc1
",1.32928,0.645650373687,2.3126328512014016
"C[C@H](NC(=O)[C@@H]1CCCO1)c1ccc(C(F)(F)F)cc1
",3.0616,0.916683897646,2.7652067634648176
"CC[C@H]([NH3+])[C@@H](C)Sc1cc2ccccc2[nH]1
",2.669,0.7831016973360001,4.112811751114018
"CCn1c(SCc2c(C)noc2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
",4.12794,0.52212121583,2.431216328650681
"CSc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1
",2.7326,0.404450057818,3.5620084876980083
"CCc1c(C)sc2[nH]c(=S)n(Cc3ccc(C)cc3)c(=O)c12
",4.34813,0.694713526188,2.455947064626858
"Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3C[C@H](C)O[C@H](C)C3)c(O)n2n1
",2.91162,0.522727040944,3.6506687160871794
"CC[C@H](C)[C@@H](CSC)[NH2+]C
",0.9573,0.646053107803,4.970155009305105
"CC(C)N(C)c1cccc(NC(=O)NCC2(c3ccccc3)CCOCC2)c1
",4.4011,0.746441868425,2.447388698508817
"CC(C)[NH2+]C/C(=C\c1c(Cl)nc2ccccn12)C(C)C
",2.9989,0.893661314854,3.6851686625243056
"Cc1nn(C)c(Cl)c1/C=C/C(=O)N(C)[C@@H](C)Cc1ccsc1
",3.54622,0.763954475492,3.228985658875347
"NC(=O)Cc1ccccc1NC(=O)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",1.8902,0.709030009879,3.1061072397688925
"CCn1cc(N[C@@H]2CCCC[C@H]2[C@@H]2CCC[NH2+]2)cn1
",1.5995,0.874199570328,4.532519645802795
"CC(C)(CS)C[NH+]1CC[C@@H](N2CCOCC2)C1
",-0.0682,0.708930733862,4.947205626837013
"COC(=O)Nc1ccc(OC(=O)Cc2ccon2)cc1
",2.001,0.6815420270810001,2.266263973529089
"O=C(Cc1c([O-])c2ccccc2oc1=O)c1ccc(F)cc1
",2.4311,0.5495972852409999,2.4447442008592137
"C[NH+](C)CCS[C@H]1CCC[C@@H]([NH3+])C1
",-0.5828,0.65679438406,5.787873025774513
"Cc1ccccc1C(=O)N[C@@H](C(=O)NCCc1ncnn1C)C(C)C
",1.23682,0.800857234554,2.6487944408752657
"Cc1c(Cl)cccc1-c1cccc(Cl)c1C(=O)[O-]
",3.33232,0.830687684617,2.4209708420044738
"CSc1nsc(NC(=O)CCC(C)(C)C)n1
",3.0248,0.835251865455,2.6603237884073656
"CC[C@@H](NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1)c1nc(C)n[nH]1
",2.17184,0.8613247429600001,3.332924551953093
"COc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1cc(N2CCOC2=O)ccc1C
",3.70242,0.8516728489859999,2.9651040427985134
"CC(C)CCCNC(=O)C(=O)Nc1ccc(F)c(Cl)c1
",2.97,0.642314044212,1.923156821032464
"CCc1ccc(C[C@H](O)c2cnn(C)c2N)nc1
",1.2358,0.860581150134,3.0320704969112744
"O=C(CSc1ncc(-c2ccccc2)n1Cc1ccco1)Nc1ccccc1
",4.9222,0.436260942434,2.0819054130593257
"Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)c3ccccc3)n2)cc1
",4.1436199999999985,0.544282326121,2.5936603264106743
"CSCC[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)[O-]
",2.4879,0.647375663688,2.9683097520380985
"C=CC[NH+](CCO)Cc1ccc(-n2cncn2)cc1
",-0.1695,0.700771649604,4.1084860004578605
"O=C(OCc1nc(Cc2ccccc2)no1)[C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1
",3.2506,0.6434822872070001,3.239055110142159
"COc1ccc(OC)c(NC(=O)N2C[C@@H](C)Oc3ccc(Cl)cc32)c1
",4.1766,0.854743368491,2.6365499114916044
"COC(=O)[C@H](NC(=O)C[C@@H](O)c1ccc(Cl)cc1)C(C)(C)C
",2.4674,0.814027221596,2.949874006957748
"Cc1nn(C)cc1S(=O)(=O)Nc1nn(Cc2ccccc2)cc1Cl
",2.42752,0.752346982704,2.361331770694955
"COc1ccc(N(C)S(=O)(=O)c2cccc3nonc23)cc1
",2.0565,0.73475671167,2.225930305077576
"Cc1ccccc1-n1cc(C(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)cn1
",4.0927,0.668789998956,3.256141247778777
"Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)[NH+]1CCCC1
",1.5186,0.662132689442,3.9260329497055415
"C[C@H]1CC(=O)CC[C@@H]1C(=O)N[C@H](C)c1ccc(Cl)s1
",3.584,0.904064239768,3.4990524226413413
"Cc1ccc(Cc2c(C)nc3c(C(=O)NC4CCCCC4)cnn3c2C)cc1
",4.30786,0.707599727459,2.2793604292780465
"N#C/C(=C\c1cn(CC(=O)[O-])c2ccccc12)C(=O)N1CCCC[C@@H]1C#N
",1.20286,0.607030286965,3.5099181015832914
"C[NH+](Cc1nc2c(oc3ccccc32)c(=O)[nH]1)Cc1cccc(Cl)c1Cl
",3.1910000000000003,0.5553802021800001,3.778489732940193
"C[C@H](NC(=O)N[C@H]1C[C@@H]1c1ccccc1)c1noc(Cc2ccccc2)n1
",3.5767,0.6851442084199999,3.229951383131461
"O=S1(=O)CC[C@H](N(Cc2cccs2)Cn2cc(C(F)(F)F)cc(Cl)c2=S)C1
",4.59809,0.589384758312,3.5544107375390848
"C[C@](CO)(NC(=O)Nc1ccnc(Oc2ccccc2Cl)c1)C1CC1
",3.8098,0.7077746863809999,3.0513589224806164
"CC(=O)N(C)c1ccccc1NCc1cc(C)ccc1OC(F)F
",4.19122,0.8271770795960001,2.2914390976963137
"COC1CCC(CC(=O)Nc2sccc2C(=O)NC2CC2)CC1
",3.1741,0.826282410346,2.3734458084767915
"Nc1cc(F)c(SC[C@H](O)CO)c(F)c1
",0.9923,0.545263621176,3.1576354204925066
"COc1ccnc(C(=O)OCc2cccc(Br)c2C)c1
",3.51812,0.783448476082,2.1372196415452844
"CC(C)[C@@H](CNC(=O)Nc1cnc2ccccc2c1)N1CCOCC1
",2.7131,0.872612848363,2.697023537865233
"COc1cccc(CC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)c1
",3.2263,0.8527152139730001,2.7166836382841333
"COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O
",3.1438200000000003,0.475880217672,2.435573400115324
"CCCCOC(=O)C[NH2+]C1C(C)(C)C1(C)C
",1.3277,0.556428132737,3.5357957548980496
"COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1
",3.64632,0.658768679926,3.14757832042835
"CC(C)Cn1cnnc1[C@@H]1CCCN1C(=O)N[C@@H](C)c1cccc(C#N)c1
",3.4134800000000003,0.86051088828,3.335273205215044
"CC(C)[C@H](C)[C@@H](Br)[C@@H](C)c1ccccn1
",4.2407,0.7155445547499999,3.588842722181096
"CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[NH+](Cc1ccccc1O)CC2
",-0.1288,0.6535454038790001,4.3967012376037085
"[NH3+]C[C@@H](Nc1ccc(Br)cc1)c1ccc(C2CC2)cc1
",3.7216,0.836225303946,2.9305443723836704
"Cc1ccccc1OCCN1C(=O)CC[C@H](C(=O)[O-])[C@@H]1c1ccco1
",1.69662,0.804134074656,3.4414813158426534
"CCn1c(CNCc2ccc(SC)cc2)nc2ccccc21
",4.0679,0.670415472302,2.0234404244944493
"CCCC[C@H](CC)C(=O)Nc1ccccc1F
",3.9806,0.768483874234,2.2030036953131056
"CC(=O)c1cccc(S(=O)(=O)N(C)CC(N)=O)c1
",-0.005,0.783001969017,1.9756468498871682
"Cc1[nH+]ccn1Cc1nnc([C@@H]2CCCN(C(=O)C3CCCC3)C2)n1C
",1.68362,0.8426487677050001,3.779768868075326
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)Nc1cc2c(cc1Cl)OCCO2
",4.0971,0.773898056079,2.9403109387715443
"Cc1cncc(NC(=O)NNc2nc3ccccc3s2)c1
",3.14832,0.640227645029,2.2836905308987525
"COc1ccc([C@H](O)Cn2cnc(C3CCC3)cc2=O)cc1F
",2.3921,0.919595421605,2.9139695265855003
"C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCCC[C@H]1C
",0.2622,0.793945890175,3.3327325759485493
"Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)NCCC(C)C)CC3)n2)n1
",2.65784,0.842802546683,2.4166771764129216
"O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ncn(-c2ccccc2)n1
",2.8446,0.516296551779,2.1953979837871422
"CSc1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cn1
",3.2918,0.852102092837,1.9946936735552343
"O=C([O-])[C@@H]1CSCN1C(=O)COc1ccc(Cl)cc1Cl
",1.0236,0.8332447977490001,3.148372153024084
"O=C(C1c2ccccc2Oc2ccccc21)n1cccn1
",3.4611,0.668660964968,2.4649776154693903
"COc1ccc([C@H](O)[C@@H]2CSCCO2)cc1
",1.8606,0.880666917392,3.2750277377360923
"Nc1nonc1C(=O)N1Cc2ccccc2OC2(CCOCC2)C1
",1.2358,0.84845839958,3.2605890617225635
"O=S(=O)(Cc1ccccc1)[N-]/N=C1\CCCOc2cc(Br)ccc21
",4.2295,0.6828672730859999,3.1058093926187813
"Cc1nnc2n1CCC[C@H]2NC(=O)c1ccc(C#N)cn1
",1.1181,0.901384061052,3.079818229813068
"N#Cc1ccc(F)c(CNC(=O)N2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)c1
",0.41098,0.7259629977850001,4.4698940512607965
"CCN(CC)C(=O)CN(C)C(=O)c1ccc(Br)nc1
",1.7845,0.7801030005159999,2.303983785153477
"Cc1ccc(CNC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)cc1
",3.86552,0.660962119036,1.9909108515612584
"Cc1ccc(Nc2nnc(S[C@H](C)c3nc(-c4ccncc4)no3)s2)cc1C
",5.19684,0.41768303641,2.95808497455638
"CCNC(=O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.9963,0.612402622305,2.0575062305634444
"O=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCCC1
",2.7286,0.683095127999,2.058883469108084
"O=c1n(CC[NH+](CCCO)[C@H]2CCCc3ccccc32)nc2ccccn12
",0.8409,0.660819599547,4.156024914332043
"Cc1cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)o1
",2.43204,0.910462554235,1.9839489836680853
"CN(C)C(=O)Nc1cccc(C[NH2+]C(C2CC2)C2CC2)c1
",2.0321,0.8305346121680001,3.244444150936149
"CCN1CCO[C@@H](COc2cc(F)ccc2[C@H](C)O)C1
",1.9785,0.901774777104,3.0187694008274537
"C[NH+](CC(=O)[O-])Cc1csc(-c2ccco2)n1
",-0.8323,0.788980422813,4.411010998913762
"Cc1cnccc1CC[NH2+][C@@H](C)CC(=O)N(C)c1ccccc1
",1.93752,0.8541049808969999,3.5684423705204122
"Cc1nc(C)c(C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)s1
",2.66186,0.7439434005850001,2.432321984512296
"CS(=O)(=O)CCn1cnc2ccc(Br)cc2c1=O
",1.2036,0.857919469857,2.229297686588461
"CC[C@H]1C[C@@]2(CCO1)C(N)=NC(=O)N2Cc1ccccc1
",2.3072,0.928661667406,4.039409197886446
"CC[C@H](CSC)[NH+](C)CC(=O)Nc1ccncc1
",0.6764,0.777776388768,4.2556679325268325
"O=C(NCCOC(=O)c1cnc(-c2ccccc2)s1)c1ccncc1
",2.7919,0.540964485384,2.1548602983473484
"CC(C)c1nc(CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)no1
",5.1476,0.339298731365,2.5537716472267658
"Cn1cnc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)n1
",0.5317,0.623346824579,3.1241921757676345
"CCOc1cc(C(=O)N2CCC(OC[C@H]3CCCO3)CC2)ccn1
",2.2805,0.8001461409630001,2.819976754030256
"C[C@@H](C1CC1)N(C(=O)N[C@H](C)CN1CCN(c2cccc[nH+]2)CC1)C1CC1
",1.9837,0.800526436194,4.1534424359842745
"CC[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1OCC(C)C
",1.9169,0.8567541384399999,4.0007939028896224
"C[C@@H](Sc1ccccn1)C(=O)Nc1ccc(OCC2CCOCC2)cc1
",4.0063,0.718025876443,2.6111364065368665
"C[C@H](c1ccccc1)N(C)C(=O)CN1CCc2sccc2[C@@H]1c1cccs1
",4.9767,0.58182846047,3.128508645887732
"CCC1CCC2(CC1)NC(=O)N(Cc1cc(Cl)c3c(c1)OCCCO3)C2=O
",3.8921,0.7662319870559999,3.096728333456681
"C[C@@H]([NH2+]C[C@H]1CCCN(c2ncccn2)C1)c1c[nH]c2cc(F)ccc12
",2.638,0.737928438998,3.86630912150465
"Cn1c(=O)n(C)c2cc(NC(=O)N3c4ccccc4Sc4ccccc43)ccc21
",4.7118,0.479322092808,2.4170007880643207
"Cc1noc(C)c1CCCNC(=O)NCCc1cc(Cl)cc(Cl)c1
",4.0727400000000005,0.695575952171,2.2798543883757816
"CC(C)c1noc(-c2cccc(OCC(=O)Nc3ccncc3)c2)n1
",3.2725,0.729275496642,2.168635851561259
"C[C@H]1CC(C(=O)N(CC(N)=O)C2CCCC2)C[C@@H](C)O1
",1.4465,0.856402977537,3.511749349817567
"CC[C@H](Oc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)c1)C(=O)[O-]
",1.8457,0.480804449741,3.2889604417847256
"CN(C)c1ccc(C2=C(O)c3cccc4cccc(c34)C2=O)cc1
",4.5284,0.7220742026739999,2.215764930686852
"N#CCSc1nc(-c2ccccc2)c[nH]1
",2.69238,0.7972851746690001,2.7235761257969244
"O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCc1ccco1
",2.3027,0.621257170948,2.3627377746381817
"Cc1c(C(=O)[O-])sc2nc3n(c(=O)c12)CC/C3=C\c1ccc(OC(F)F)cc1
",2.67562,0.666129953745,3.0174880180354444
"C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(-c2ccccc2)cc1
",2.69418,0.7755242283630001,2.600079307096003
"NC(=O)[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F
",3.9192,0.738978456504,2.879495444219748
"O=C(C1=NN(c2ccccc2)C(=O)CC1)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",0.695,0.851120238705,4.6308980613178825
"CN(C)C(=O)NC[C@@H](O)CO
",-1.3892,0.505698206008,2.8350231874363683
"COC(=O)c1ccc(NCC2(CC(C)C)CCCC2)nn1
",3.2816,0.8010338828389999,2.704217805569065
"C[C@H]1N=[NH+]C(NNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)=NC1=O
",-0.4607,0.532575196001,3.460304383839081
"CCOc1ccccc1C=C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1
",4.7461,0.334441041533,1.995573712730016
"Cc1ccc(Cl)cc1NC(=O)C(=O)N[C@H](C)C[NH+]1CCC[C@H](C)C1
",1.40642,0.724834745636,4.247545239535029
"CC(C)Cn1nc(-c2ccccc2F)ccc1=O
",2.7054,0.830416701296,2.00164804137653
"C[NH+]1CC[C@@](O)([C@]2(C#N)CCOc3ccccc32)C1
",-0.12002,0.762139306996,4.9292012392093865
"COc1cccc2c1OCC[C@@H]2[NH2+]C1CCN(C(=O)OC(C)C)CC1
",2.0916,0.90774399151,3.7710377307146365
"Cc1ccc(CNC(=O)N[C@H](C)c2cccc(-n3cccn3)c2)cc1
",3.74112,0.725035115127,2.4625619994036936
"Fc1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1F
",0.8321,0.774724251637,4.500144991044233
"CCC[NH2+][C@@H](c1cc(C)c(F)cc1F)[C@@H]1CCCCO1
",2.85682,0.8771847241930001,4.149367203025254
"C=C(C)CNC(=O)c1noc2c1CCc1ccc(OC)cc1-2
",2.7547,0.8767421330740001,2.5728188906855163
"O=C(NCc1cc(C2CC2)[nH]n1)c1ccc2oc(-c3cccc(F)c3)nc2c1
",4.1644,0.526397861892,2.4830861771412955
"Cn1c(Cn2ccnc2)nnc1[C@H]1CCC[NH+](C2CCCCCC2)C1
",1.545,0.865075867797,4.449703950611768
"Cc1ccccc1CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N
",3.07602,0.290963112945,2.4385247310687905
"CC1(C)CC[C@](C#N)(C[C@@H]2CCCN(S(C)(=O)=O)C2)C1=O
",1.94718,0.8021478090180001,3.9089354126813727
"Nc1ccc(Cc2nc([C@H]3CSCCO3)no2)cc1
",2.0471,0.8694623017730001,3.2897388276306883
"C[C@@H](NC(=O)NCC(C)(C)O)c1ccc(-n2cccn2)cc1
",2.0034,0.7941856121109999,2.7175810308803907
"Cc1nc2ccc(NC(=O)[C@H]3CCCN(C(=O)NCC(C)C)C3)cc2o1
",3.15232,0.866639707042,2.7476040040078886
"C#Cc1cccc(NS(=O)(=O)c2cc(N)c(Cl)cc2C)c1
",3.0127200000000003,0.667048197107,2.328264673063749
"O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
",4.2410000000000005,0.522786381027,1.9951456215857384
"CC[C@H](C(=O)NCc1cccnc1-n1cnc2ccccc21)n1cccn1
",2.8845,0.56891349062,2.996395342397108
"CCCc1noc([C@H](C)OC(=O)c2cccc(OC)c2O)n1
",2.6543,0.816582062209,2.7889182313848035
"Nc1nnc(SCCNC(=O)OCC(F)(F)F)s1
",1.5009,0.638711171977,2.648875708566484
"Cc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCc5ccccc5F)CC4)ccc3o2)cc1
",5.50102,0.380206232474,2.3123794467414083
"CC[C@H](NC(=O)N[C@H]1C[C@@H]1C1CCCCC1)C(=O)N1CCOCC1
",1.8918,0.8097184883319999,3.4089887786046567
"COC(=O)[C@@H]1CN(C(=O)c2cc(Br)cn2C)C[C@@H]1C
",1.6687,0.782202658926,3.2999860654440507
"O=C(NC(=S)Nc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
",3.8748,0.411267710441,1.8977149414854184
"O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(C(=O)c2ccco2)CC1
",2.7026,0.476866115035,2.395268442147799
"Cc1c(NC(=O)CC2(O)CCCC2)cccc1N1CCOC1=O
",2.5853200000000003,0.891896285255,2.559593500784485
"CCn1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1
",3.5337,0.849356860655,2.5533759221207597
"COC(=O)CCC(=O)N[C@@H]1CCCc2ccccc21
",2.1334,0.847830089869,2.355046886238748
"CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(c2nccs2)CC1
",1.5816,0.806608506507,2.5757885603830197
"Cc1ccc(CN(C(=O)COc2cccc([C@@H](C)O)c2)C2CC2)cc1
",3.61832,0.8166296218569999,2.4451980433597367
"Cc1cccn2cc(C)[n+](CC(=O)c3ccc(I)cc3)c12
",3.33114,0.375224884263,3.0169883401192616
"N#CCSc1cccc(C(=O)N[C@H]2CCCCc3ccccc32)c1
",4.49978,0.631675729404,2.6593673034808045
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@@H](C)Sc1ccccn1
",3.0444400000000003,0.850180855862,3.2146207954021007
"C[C@@H](NC(=O)N1CCN(CC(=O)NC2CC2)CC1)c1ccncc1
",0.7484,0.848635070523,2.548097865859603
"Cn1c(C(=O)N2c3ccccc3C[C@H]2C(N)=O)cc(Cl)c1Cl
",2.3887,0.91396112219,2.95262104349073
"CC1CC[NH+]([C@@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2Br)c2cccs2)CC1
",1.9439,0.584974001896,3.9320467102565764
"Cc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1[N+](=O)[O-]
",3.5139400000000003,0.584116762739,3.2118868905284783
"CC1(C)CC[NH+](CCOc2ccc(C(=O)[O-])cc2)C1
",-0.2563,0.823550328433,4.36225854564852
"Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4snnc4C)C3)c2)c1
",4.46896,0.613608245832,3.0563142389651428
"O=C(OCCl)Oc1ccc2ccccc2c1
",3.5515,0.44361748645,2.0076688766861253
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
",3.54664,0.636521453014,2.527501869135973
"CNC(=O)[C@H](C)CN(C)C(=O)C[NH+](C)C1CC1
",-1.496,0.630945759338,4.581803004459389
"C/[NH+]=C(\NCc1n[nH]c(-c2cccs2)n1)NCc1ccco1
",0.07200000000000001,0.405580430489,3.455178031742969
"COc1ccc(Br)cc1[C@@H]1NC(=O)[C@H]2COCCN21
",1.2869,0.899511552059,3.3923681167260997
"O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1
",2.4757,0.673189598049,3.9699546377956225
"Cc1nnc2ccc(S(=O)(=O)N(Cc3cccc(F)c3)c3ccc(F)c(F)c3)cn12
",3.85052,0.465328063703,2.5044690876832463
"CC[C@@H](C)Oc1cccc(NC(=O)[C@](C)(N)C(F)(F)F)c1
",3.0821,0.867658996207,3.1862501129810727
"Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)ccc1Br
",3.24842,0.712320441986,2.653181866765477
"O=C(c1cccc2c1N[C@H](c1ccc(OCc3ccccc3)cc1)[C@@H]1CC=C[C@H]21)N1CCOCC1
",5.5645,0.487054286367,3.352575382142837
"CCN[C@@]1(C#N)CCC[C@H](OCCC(C)C)C1
",2.86358,0.7677899691850001,3.627810905069418
"COC(=O)CC[C@H](C)[NH+]1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
",1.3530000000000002,0.821496303563,4.237957380613963
"C[C@H]([NH2+][C@@H]1CCc2c(F)ccc(Br)c21)[C@H]1CCCO1
",2.7064,0.902433044059,4.518352521260669
"CCNC(=O)CN(CC)c1cc(C)c([N+](=O)[O-])cn1
",1.26062,0.625471013068,2.5352389887733846
"CN1C[C@H](NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)CCC1=O
",1.0087,0.7792587685690001,3.5133799203313454
"CC[C@](C)(C[NH3+])[C@@H](O)c1cc(Br)c2c(c1)OCO2
",1.8694,0.896521703926,4.175367304583347
"CCOC(=O)C1(C)CCN(C(=O)NCc2ccccc2COC)CC1
",2.7078,0.799134842499,2.3479268405722475
"CCOC(=O)[C@@H](c1ccccc1Cl)c1nnc(C)n1CC
",2.95482,0.789441245151,2.8927575666830947
"CC[C@H](NC(=O)NC[C@H]1CCC[C@@H]1O)c1ccc(F)cc1F
",2.8761,0.776629322868,3.245474265734175
"O=C(C[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1)Nc1ccc2ncccc2c1
",-0.2856,0.742287529596,3.291228057483176
"CC[C@@H](NC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Cl)cc1
",4.9613,0.642691719432,2.3369403580647887
"O=C([O-])c1ccc(/N=C2\S[C@@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1
",3.5636,0.581512724937,3.0033863769418083
"CCOc1cccc(/[NH+]=c2\oc3ccc([N+](=O)[O-])cc3cc2C(N)=S)c1
",1.6869,0.405425776183,3.2697407644900043
"O=C([O-])CSc1cc(-c2ccccc2)nc(-c2ccccc2F)n1
",2.7917,0.52491750243,2.4746956802441997
"COc1ccc(-c2nc(CS(=O)(=O)c3nc4ccccc4[n-]3)no2)cc1
",2.2245,0.528016794558,3.1500762586944298
"C[C@@H](CNC(=O)CN1CCCCCC1=O)[NH+]1CCC[C@@H](C)C1
",0.2085,0.7815396659780001,4.38424016900066
"Nc1nc(N)nc(CN2CCCC3(C2)OCCO3)n1
",-0.6251,0.75836747132,3.3331668396187015
"N#Cc1cc(NC(=O)c2ccccc2N2CCCC2=O)ccc1Cl
",3.59078,0.905128764989,2.111122622994545
"COc1ccc(C2(CN[C@H]3C[NH+](C(C)C)C[C@H]3C)CCOCC2)cc1
",1.6446,0.828110482268,4.358762686791089
"C[C@H](NC(=O)NOCc1ccccc1)c1nc(C(C)(C)C)cs1
",3.9326,0.787465140939,2.893591882354732
"O=C(CCCN1C(=O)c2ccccc2C1=O)NCC#CCOc1ccccc1F
",2.4005,0.578251095456,2.353468628657461
"N#C[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CCN1Cc1ccccc1
",2.30798,0.838539120728,2.871266423215024
"C[C@](N)(C(=O)N(CCC#N)Cc1cccnc1)C(F)(F)F
",1.60358,0.902920807905,3.224697790252628
"CCOC(=O)[C@@]1(N)CC[C@@H](SCc2cccc(C)c2)C1
",3.04132,0.838289208761,3.3658652799483324
"C=CCC/C([O-])=N/S(=O)(=O)c1cccnc1
",0.4953,0.4338311802000001,3.2062383354881927
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](c1ccccc1)c1ccncc1
",3.2004,0.850126479305,2.7775396883062697
"O=C(Nc1cccc(Cn2cccn2)c1)c1ccc(Cl)cc1
",3.8371,0.770620412316,1.7562247994944469
"CCOC(=O)c1ccc(CN2C(=O)N[C@@](C)(c3ccsc3)C2=O)o1
",2.485,0.661669855,2.9880233605580564
"Cc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)n1
",3.45582,0.779735498433,2.231539697715103
"CC(C)(C)NC(=O)C[NH+]1CCC(CNC(=O)c2ccccn2)CC1
",0.021,0.7312677314749999,3.4383166157006952
"CC1=CC[C@@H](/C=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)[C@H](C)C1
",4.0291,0.401293828458,3.306891297770424
"COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)o3)sc2c1
",4.1085400000000005,0.361303748988,3.345788876251857
"O=C(NCCC(=O)N1CCOc2ccccc2C1)c1ccc[nH]c1=O
",0.916,0.8778340753899999,2.2619396977151034
"CC[C@H](NC(=O)COc1ccccc1)C(=O)OC
",1.1332,0.7796613566889999,2.1409708046035814
"O=C(NC1COC1)c1ccc(OC(F)(F)F)cc1
",1.7138,0.907741610794,2.015942584547643
"N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@@H]1c1ccc(Br)s1
",4.25798,0.626065469012,3.217499702545622
"COc1cc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc(OC)c1OC
",4.6557,0.54059855115,3.806222485820705
"CSc1ncccc1C(=O)NCCOc1ccccc1
",2.6123,0.653616757227,1.8376616839856033
"CCC[NH2+][C@@H](CC)c1cncc(Br)c1
",2.2686,0.863898097414,4.275730402173627
"Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1C
",3.60824,0.911839570845,2.3854184651949666
"Cn1ncc2c1CCC[C@@H]2[NH+](C)CCCNC(=O)C(F)(F)F
",0.3808,0.788167659836,4.459497402183213
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C[NH3+])cc2)C1
",1.0951,0.914277923751,3.3416665388168303
"C[C@H]1CN(CCC2CCN(C(=O)N[C@@H]3CCC[C@H]3C)CC2)C[C@@H](C)O1
",3.0959,0.8358333551029999,3.495340147922505
"CCOC(=O)c1sc(NC(=O)c2cn(C)nc2C(C)(C)C)nc1C
",2.91152,0.8496804526289999,2.4851758328361733
"CC(C)N(C)c1cccc(NC(=O)C(=O)N(C)Cc2cnn(C)c2)c1
",1.8618,0.846950044317,2.5677025936427054
"Cc1cc(NS(=O)(=O)c2ccc(OCC(C)C)cc2)ccc1N1CCCC1=O
",3.95742,0.734554131584,2.130483876023609
"C[C@@H](c1ccc(C(C)(C)C)cc1)[C@@H](C)O
",3.4684,0.768245525946,2.673368465575521
"O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)[C@H]1CC=CC[C@H]1C(=O)[O-]
",2.5238,0.764301690561,3.5639204864435388
"C[C@H]1CCC[C@@H](C)C12NC(=O)N(CC(=O)N(Cc1ccccc1)C(C)(C)C)C2=O
",3.5604,0.7683048811830001,3.962473647424385
"Cc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1
",4.41892,0.479231739487,1.9350667406416024
"CCc1noc([C@@H](C)[NH+]2CCC(CO)CC2)n1
",-0.0198,0.798817443663,4.5637600373753
"CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)CN2CCOCC2)cc1
",2.9798,0.8455703322079999,2.525656915633359
"Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2C)no1
",2.61716,0.401273598346,3.9163537657095375
"CCCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O
",2.9332,0.745739061851,3.3729732369307457
"CCc1cccc(C)c1NCCN1CCCc2ccccc21
",4.42212,0.840117295135,2.0759000398790644
"COc1cc(OC)c(OC)cc1C[NH+]1CCC[C@@H]1CO
",0.252,0.8042569808939999,4.207291104124157
"CCCn1ncnc1C[C@H]([NH3+])[C@@H]1CN(CC)CCO1
",-0.4382,0.78818353714,4.026806578264564
"COc1cc(C(=O)NN=Cc2ccc(F)c(Br)c2)cc(OC)c1OC
",3.3779,0.57349697378,2.120502072297043
"CNC(=O)[C@@H](C)C[NH+](C)[C@@H](C)C(=O)Nc1ccccc1SC
",0.6323,0.656746042731,4.138724544657808
"CCn1c(C2CC2)nn(C[NH+]2CCN(c3ccccc3OC)CC2)c1=S
",1.6825900000000005,0.7876581136290001,3.5314777223118927
"O=C(COc1cc(Cl)cc(Cl)c1)Nc1nccs1
",3.4674,0.920296888233,2.061377416942141
"Cn1c(=O)c2c(nc(C[NH+](C)Cc3ccccc3)n2Cc2cccc3ccccc23)n(C)c1=O
",1.8501,0.428761435371,3.44589336239075
"CSc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1
",4.8638,0.626494175249,2.359667213383577
"CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)N4CCCCC4)CC3)cc(C)c2c1
",3.14962,0.856236548239,3.0627436981662672
"CC1(C)CCCN(C(=O)C[C@H]2SC(N)=NC2=O)CC1
",1.3719,0.839146517182,3.126333671248611
"C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(F)cc1
",0.3347,0.862841746435,2.5739699882770517
"O=C(c1ccccc1CSc1nc2ccccc2[nH]1)N1CCN(C[C@@H]2CCCO2)CC1
",3.792,0.5779635244169999,2.7715111223478424
"Cc1c(C(=O)NCC(C)(C)c2cccs2)cnn1-c1ccncc1
",3.34482,0.760415072454,2.6221943424515555
"[NH3+]Cc1ccc(OCc2nc(C3CC3)no2)cn1
",0.6629,0.853148532888,3.0469198638617367
"CCC[NH2+][C@H]([C@H](C)CC)C(C)(C)[NH+]1CCCCCC1
",1.612,0.707466943087,5.395967130532807
"CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC=O
",2.6202,0.628216703217,3.6561874303090818
"COC(=O)C(C)(C)CN1C(=O)C(=O)c2cc(F)cc(Br)c21
",2.3167,0.615511982558,2.7470383057468557
"COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC3)cc1
",2.7575,0.658593991893,2.905259163342375
"CCOc1cccc2cc(C(=O)Nc3cc(C)ccc3C)oc12
",4.70064,0.725988862959,1.9524971694235376
"Cc1ccc2nc([C@H]3CCCN(C(=O)Nc4ccc5[nH]nnc5c4)C3)[nH]c2c1
",3.55412,0.486457574669,3.1050584579835228
"C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2C)cc1
",3.1298,0.869203467719,2.7466681863478737
"O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CCc2nc(-c3ccccn3)no2)CC1
",3.016,0.605158735397,2.3131711716763337
"C[C@@H](NC(=O)NNC(=O)[C@@H]1CCCO1)c1ccc(Cl)cc1
",1.9104,0.7505485385439999,2.8579888257936847
"Cn1cccc1C(=O)C(=O)NCc1ccco1
",1.1172,0.642438854502,2.3422531203020953
"CN1C(=O)NC(=O)[C@@]12CCC[NH2+]C2
",-1.736,0.465984399777,5.176215122616774
"CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1
",2.3316,0.725850325391,2.6921688434301227
"Cc1cccc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])c1
",2.66712,0.529460809334,1.920387036338297
"COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1
",1.7217,0.742407203891,2.7083813186963592
"CC(=O)c1cccc(Nc2ncnc(Nc3cccc4ncccc34)c2N)c1
",4.2968,0.431271505986,2.221482758337878
"Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl
",4.3052199999999985,0.666142661831,3.354637210992076
"O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",4.4171,0.392656298161,2.6883914811434444
"Cc1cnn(CC[NH2+]CCCc2nc3ccccc3o2)c1
",1.52892,0.6759969449250001,3.3316195509532607
"CNC(=O)c1ccc(COc2ccc(C#N)cc2Cl)cc1
",3.15028,0.930236883553,1.8284743896629383
"COC[C@H](C)NC(=O)Cn1c(-c2cccs2)cc2cccnc21
",2.9159,0.74987611122,2.863471515221864
"C[C@@H](Oc1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1
",2.4526,0.7913569669249999,2.1841109880315503
"CCOc1cccc(C(=O)Nc2nc(-c3ccccc3)ns2)c1
",3.8561,0.748937270223,1.9334362138463932
"O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccccc1-n1cncn1
",0.7604,0.902634205961,3.9971795736441273
"CC(C)[C@@H](C)[NH2+]C1CCN(C(=O)OC(C)(C)C)CC1
",1.9938,0.857504015846,3.7730898605977226
"N#C/C(=C\Nc1ccccc1OC(F)F)c1nc(-c2ccc(Cl)cc2)cs1
",6.04148,0.505486208063,2.4928632245752844
"C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC1(C#N)CCCCC1
",4.22478,0.7031750572750001,3.275347378818786
"COc1cc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)cc(OC)c1
",3.92224,0.7493798337190001,1.87892481477196
"CCC(=O)N1CC[C@@H]([NH2+][C@H](c2cccc(C(F)(F)F)c2)C2CC2)C1
",2.7308,0.874046343442,3.9893447510843765
"Cc1cnc2nc(C[C@@H]3CCCO3)[nH]c2c1
",1.98782,0.840885794168,3.045453510261144
"CC(C)C[C@H](CCO)CNC(=O)N1CCC[C@H]1c1ccc[nH]1
",2.9059,0.718697126867,3.4777257396521963
"CCC[NH2+][C@@H](C)c1ccn(C[C@H](C)O)c1
",0.9033,0.732048085488,4.795513392693431
"C[NH2+]Cc1ccc(OCc2cccnc2OC)c(Cl)c1
",2.0158,0.890647263645,2.933357090937996
"CC[NH2+][C@H](C)c1ccc(Sc2nnnn2C2CC2)cc1
",1.8035,0.887297590309,3.7179338460678815
"NNc1cc(-c2nc(-c3ccccc3)cs2)ccn1
",3.1577,0.557623306385,2.078477789678363
"C[C@@H]1CCC[C@@H](C[NH3+])N1c1nc[nH+]c2c1CCCCC2
",1.1539,0.8343993949840001,4.957157957098769
"CCCCN1C(=O)N[C@@H]2CCCCC[C@H]2C1=O
",2.2872,0.8212338717450001,3.019991203760088
"C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)C(=O)Nc2c(F)cc(F)cc2F)C1
",1.1079,0.702741967174,4.460754092840839
"CC(=O)N1CCC([NH+](CCO)C2CC2)CC1
",-0.9631,0.6817364615770001,4.441983014799159
"O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C2=NC=NC3=NC=N[C@@H]32)CC1
",2.379,0.862286296013,3.5427984065368654
"C[C@@H]([NH2+]C1CCN(C(=O)C(C)(C)C)CC1)[C@H](O)c1ccc(F)c(F)c1
",1.9872,0.872373336716,3.97687561412373
"CC(=O)Nc1ccc(Oc2nc(C[NH+]3CCC(C)CC3)nc3sc(C)c(C)c23)cc1
",3.87364,0.630106460002,3.4231533087562913
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)O[C@@H](C)c1cccc(F)c1
",3.4775,0.803907551418,2.905805590245216
"Cc1ccccc1NC(=O)CSc1nc(=O)n(CC[NH+](C)C)c2c1CCCC2
",1.30582,0.548341525161,3.0866217608262456
"CC[NH+](C1CC1)[C@@H](C[NH3+])c1cc(Br)c2c(c1)OCO2
",0.528,0.844319699891,4.994791000132002
"C[C@@]1(c2ccc(F)c(F)c2)C[NH+]=C(N)N1C1CCCC1
",0.8335,0.856063402961,3.862897437739369
"C[C@H](CNC(=O)C(=O)Nc1cc(C(C)(C)C)on1)c1ccc(F)c(F)c1
",3.1087,0.8052514937080001,2.9540235493940066
"C[NH+](Cc1ncc(C(C)(C)C)o1)C[C@H]1CCCN1c1cccnn1
",1.4458,0.908087234752,4.398375808262493
"COc1ccc(F)cc1NC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
",2.35794,0.866704548687,2.220585059455562
"O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)N2CCCC[C@@H]12
",2.6883,0.856001964263,3.117682862365916
"CCC[C@H](S)c1ccccc1
",3.4576,0.639160724421,2.560583804238922
"COCC[NH+]1[C@H](C)CN(Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)C[C@H]1C
",0.9718,0.7846509116500001,4.46238740162493
"CCCC[C@@H]1C=CCN1C(=O)c1ccc(N2CC(=O)NC2=O)cc1
",2.3136,0.667316933725,3.169356463144672
"C[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1
",3.1518,0.713729997145,2.6656542053256107
"C[C@@H]1OCCN(Cc2cc(C#N)cs2)[C@@H]1C
",2.22898,0.791759734587,3.691636366498633
"CCCN(C(=O)CCl)[C@@H]1CCS(=O)(=O)C1
",0.6509,0.70419185837,2.985295805107892
"O=C(Nc1ccccc1O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1
",4.3143,0.493092362516,2.8738279419445245
"CCOC(=O)C1(C(=O)N(C)[C@H]2CCCN(c3ccccc3)C2=O)CC1
",1.9837,0.608272689367,2.97443591244717
"O=C(Cn1cccn1)N1CCSCC1
",0.4585,0.7277979762100001,2.434579647605835
"CN(C)c1[nH+]c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1
",0.71818,0.8411626662430001,3.1982513560262174
"C[C@H](O)CC[NH+](C)[C@@H](C)C(=O)Nc1ccc(CC#N)cc1
",0.36528,0.693673474586,4.131853001137284
"CC(C)(C)[C@@H](CBr)CN1C(=O)C(C)(C)S1(=O)=O
",1.9942,0.749399327364,3.9849388835291455
"COc1cccc([C@H](NC(=O)/C=C/c2c(F)cccc2Cl)c2nccn2C)c1
",4.1402,0.6093360498229999,2.827922494842003
"Cc1ccc(CCCC(=O)NNc2cccnc2Cl)s1
",3.57092,0.6179098165269999,2.407052637496699
"CCN(Cc1cccc(NC(=O)N[C@@H](C)CO)c1)C(C)=O
",1.5573,0.7509878430060001,2.521372602282701
"Cc1c(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cccc1[N+](=O)[O-]
",4.91972,0.376615486813,2.3069277862136306
"CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
",0.9495,0.271181798871,2.4563491287247707
"Cc1noc(-c2ccc(N3CC[C@@H](NC(=O)c4n[nH]c5c4CCCC5)C3)nc2)n1
",2.05062,0.7005546727840001,3.169348625924747
"COC[C@@H](C)NC(=O)Nc1ccc(C)c(C(F)(F)F)c1
",3.17022,0.8818184696600001,2.520627864859417
"Cn1nc2n(c1=O)CCN(C(=O)Nc1ccccc1N1CC[NH+](C)CC1)C2
",-1.0358,0.7424092332350001,3.5418784093904687
"C[C@@H]1C[C@H]1NC(=O)c1cccc(OCc2cn3ccccc3n2)c1
",3.0515,0.7765996876719999,2.917982634939652
"O=C(Nc1cccnc1-n1cccn1)C(=O)N[C@H]1CCc2cc(Cl)ccc21
",2.6629,0.6798813576639999,2.901939091928977
"O=C1C[C@@H](CNC(=O)c2ccc(F)c(F)c2F)c2ccccc2N1
",2.9597,0.840053048775,2.8095278381699966
"COc1ccccc1N1C[C@H](C(=O)NCCc2ccc(C(F)(F)F)cc2)CC1=O
",3.4258,0.7834117534460001,2.500593633466225
"CC(C)(C)OC(=O)N1CCC(n2c(=S)[nH]c3cc(C(=O)[O-])ccc3c2=O)CC1
",1.99459,0.771279127055,2.8266656418286544
"Cc1ccc(NC(=O)CCNC(=O)C/C=C/c2ccc(F)cc2)nc1
",3.07742,0.803094342264,2.2206930563283223
"COc1ccc(C(C)(C)C[NH2+][C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
",1.91374,0.7979073405089999,3.4686692636797227
"C[NH+](Cc1ccc(CSC(F)F)o1)CC1(O)CCCC1
",2.0552,0.813281315634,4.347713097080027
"CNC(=O)c1cccc(OC(=O)c2oc3ccc(OC)cc3c2C)c1
",3.32862,0.57207490372,2.081208379033786
"C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O
",4.243519999999998,0.56496855124,2.267859011293183
"C[NH+](CCCN1C(=O)NC(C)(C)C1=O)CCc1nccs1
",-0.0792,0.713393933762,4.16225889294304
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)c1cnc([C@@H]2CCCO2)s1
",4.106,0.800392158828,3.4403733702264283
"CCOC(=O)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl
",1.6391,0.6537869675,2.027991929949856
"CC(C)OCCN1CCN(C(=O)Nc2ccc(F)cc2)CC1
",2.4002,0.908494143446,1.913987625176832
"CCCc1nn(C)c2c1nc(CCl)n2CCc1ccco1
",3.2968,0.645201199033,2.982468235816784
"O=S(=O)(Oc1ccccc1)c1ccc(Cl)cc1F
",3.2468,0.800576307675,1.849977272145761
"CC(C)(C)c1n[nH]cc1CN1CCCC[C@@H]1C1OCCO1
",2.4346,0.929549854745,3.584413614428452
"Cn1c(CCNc2nc3nonc3nc2N2CCSCC2)nc2ccccc21
",2.1073,0.545813665324,2.920016441789631
"C[C@H]1CN(C2CCN(c3ccc(OC(F)F)cn3)CC2)CCO1
",2.3725,0.8493202968989999,2.9509834033337516
"CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)cc2C1=O
",2.9659,0.636829602317,2.8868609327667714
"Cc1nc(-c2ccccn2)nc(N2C[C@H]3[C@@H](C2)C3(C)C)c1C
",3.24764,0.838703918194,3.4523939778655945
"C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21
",3.8543,0.416756194794,2.882803044461257
"CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(OC)cc1OC
",2.6897,0.771812057891,3.3999070191784257
"COC(=O)C[C@H](C)N1CCN(Cc2cnc[nH]2)CC1
",0.4789,0.8015423158409999,2.8337622708541317
"C[NH+](C)CCN(Cc1cccs1)C(=O)c1cc(Cl)c2c(c1)OCO2
",1.9171,0.852927716262,3.2345954736732763
"O=C(C[NH+]1CCC(NC(=O)c2cnn(-c3ccccc3)n2)CC1)Nc1ccccc1
",0.6831,0.572361391561,3.1856607460249045
"O=c1oc2c(C[NH+]3CCCCCC3)c(O)ccc2cc1C1[NH+]=c2ccccc2=[NH+]1
",-2.4297,0.39607494132,4.6864871839646645
"Cc1cccc(-c2nnc([S-])n2CC(=O)NCc2ccc(C[NH+]3C[C@@H](C)C[C@H](C)C3)cc2)c1
",2.53652,0.527920123241,4.292704353897031
"CCCC[C@@H]1CCC[C@@H]1NC(=O)NCCc1ccccn1
",3.2822,0.7953672389650001,2.9091234914059267
"COc1ccc(CN2CCc3c(cccc3[N+](=O)[O-])C2)c(Cl)c1OC
",3.8237,0.578690947084,2.3870066207920266
"O=C(C[C@@H](O)c1ccc(Cl)cc1)Nc1cccc(-c2nccs2)c1
",4.5257,0.6733074923100001,2.5592649718993443
"O=C1C(=O)N(CC[C@@H]2CCCC2=O)c2cc(F)cc(F)c21
",2.2534,0.8050072739730001,3.0782005375053743
"Cc1cccn2c(=O)c(C(=O)Nc3ccc([S@](C)=O)c(F)c3)cnc12
",2.13172,0.7797102561470001,2.96295965826657
"Cc1coc2c1[C@@H](NC(=O)NC1CCCCC1)CCC2
",3.59732,0.84512552667,3.0588790785123865
"COc1ccc(NC(=O)CN2C(=O)CCC2=O)c([N+](=O)[O-])c1
",0.6909,0.493934014354,2.066155664879064
"C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1ccccc1)c1nc2ccccc2s1
",5.058,0.447731077396,3.0220774133989816
"C[C@H](NC(=O)N[C@H](C)c1ccc(Cl)s1)[C@@H](C)CO
",2.7786,0.77616531081,3.456019644753708
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)NCc2ccc(C)s2)C1
",2.93552,0.865073979047,3.686610388085749
"O=C(CC1CCCCC1)Nc1cccc2cccnc12
",4.1437,0.873551728116,1.8867397849611895
"Cc1cnc(C(=O)N2CC3(CCCC3)c3c(F)cccc32)cn1
",3.39632,0.794639801778,3.1770994872498357
"CCc1cc(N2CCC[C@H](c3[nH+]ccn3Cc3cscn3)C2)nc(C)[nH+]1
",2.2709200000000003,0.693491873404,4.835544706132007
"CCN1CCO[C@@H](C[NH2+]Cc2ccc(C)s2)C1
",0.84062,0.858011990924,3.9632428081759272
"CCN(Cc1cnn(CC)c1)C(=O)c1ccncc1Cl
",2.6137,0.848500228599,2.3592056305562727
"COc1ccc(CNC(=O)NC[C@H](O)c2cccs2)cc1
",2.2895,0.768014455255,2.4174736144284523
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",3.4084,0.560546462502,2.0339473391036407
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",3.3223800000000003,0.8298182625049999,2.7212823731872184
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",0.5756,0.631304328308,4.532266355899225
"CCCNC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O
",2.4108,0.833569520938,2.683782955087791
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",2.8083400000000003,0.778374006851,2.475208598814005
"C[C@@H](CNC(=O)CSCC(F)(F)F)N1CCOC[C@@H]1C
",1.5073,0.8145353595679999,3.5375606096186614
"COc1ccc(CCC(=O)N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)cc1F
",3.5505,0.840097788976,2.8384884409050226
"CC1(C)Cc2cccc(OCC(=O)NCc3nnnn3-c3ccccc3)c2O1
",2.071,0.708124878584,2.3976007070558243
"Cc1ccnc(N2CC[NH2+][C@@H](C)C2)n1
",-0.44308,0.682390590167,4.160589425842265
"CSC[C@H]1CCN(C(=O)CCCc2cc(F)ccc2F)C1
",3.499,0.782988791853,2.789650211560133
"C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",1.7371,0.857361936787,3.2088722970019234
"CCc1ccsc1CNC(=O)C(=O)Nc1ccc2c(c1)CCCO2
",2.8904,0.831494102052,2.503880964525136
"CC[NH2+][C@@]1(C(N)=O)CC[C@@H](S[C@@H](C)CCO)C1
",-0.1496,0.615085811185,5.1466516534451605
"Cc1c(CNC(=O)CNC(=O)c2cccc(F)c2)cnn1C
",0.91382,0.874951398415,2.0399064593305134
"COc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2)C(=O)c2ccc(F)cc2)C1
",4.809,0.51080663969,2.697079696258438
"Cc1nc(CNc2ccc3cc[nH]c3n2)nc2c1CCCC2
",3.15222,0.7674850069399999,2.7518722329264023
"CC[C@@H]1CN(C(=O)COc2cc(C)on2)C[C@H]1N1CCOCC1
",0.93102,0.814849685887,3.4848726990891707
"C#CCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC
",3.0517,0.473825075559,2.322214697715104
"C[C@@H]1[C@@H](C(=O)[O-])CCN1c1nc2sccn2c1[N+](=O)[O-]
",0.2687,0.608498566119,4.216364245982299
"CSc1ccc(C(=O)[C@H]2CCCc3ccccc32)cc1
",4.7113,0.572222856805,2.4844642244009836
"C[C@H](C(=O)N1CCC[NH+](CC(=O)N2CCCC2)CC1)n1cccn1
",-0.8163,0.81935773069,4.237073604839317
"Cc1ncc([C@@H](C)[NH2+][C@H](C)c2c(F)cccc2Cl)c(C)n1
",3.2715400000000003,0.925974609036,3.975058475145224
"CC1=CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C
",4.415,0.490583021402,5.5329156441005605
"COc1ccc(NC(=O)C[C@@H]2SC(N3CCOCC3)=NC2=O)cc1Cl
",2.0074,0.8605406423849999,2.765264816305102
"CCn1nc(/C=C2\CCC[C@H]([NH3+])C2)c2ccccc21
",2.6241,0.878979924659,3.794583622835485
"O=C([C@@H]1COc2ccc(F)cc2C1)N1CCC[C@@H]1c1ccccc1
",3.7405,0.8173966013799999,2.8271508050304317
"CCOc1ccc(OCc2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1
",3.13758,0.774820395336,3.222694885811469
"Cc1ccc(O[C@@H](C)C(=O)NCC2(N3CCOCC3)CCCCC2)cc1
",2.91362,0.840221314285,2.7890193296137884
"O=C(OCCO)N1CCC[C@@H]([NH+]2CCCC2)C1
",-0.7416,0.717041012067,4.438406073482049
"CC(C)c1nn(C)c2sc(C(=O)OCCn3cncn3)cc12
",2.2067,0.6759233059649999,2.81956628522646
"C[C@H]1C[C@H](C)CCN1C(=O)[C@@H]1CCCCN1C(=O)c1ccco1
",2.9213,0.834945306435,3.2437745538658036
"CNc1n[nH]c(N)c1S(=O)(=O)c1ccccc1
",0.8664,0.763651651559,2.537723864982945
"COc1ccccc1OCc1ccc([N+](=O)[O-])c(N)c1
",2.7646,0.511367568445,1.8702484876991308
"CC(C)c1[nH+]ccn1CCC(=O)N[C@@H](C#N)c1ccc(Cl)cc1
",2.85018,0.8771932352940001,3.8145385169701154
"C[S@](=O)c1ccc(CNCc2ccc(C#N)cc2F)cc1
",2.72458,0.919179924722,2.7495339142980733
"Cc1cc(C(=O)Nc2ccc(-c3noc(C(C)(C)C)n3)cc2)n(C)n1
",3.32832,0.776536812784,2.3235208013940345
"C[C@H]1CCCC[C@@H]1NC(=O)CSc1nncn1-c1cccc(Cl)c1
",3.7077,0.7984896227380001,2.9518214309262727
"COc1cc(OC)cc([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCC5)=NN2)c1
",3.75162,0.606485971924,3.435492963332945
"COc1ccccc1-n1cnn(C[NH+]2CCOCC[C@H]2C)c1=S
",1.06309,0.860543548106,4.307850321466793
"C[C@H]1CN(c2ccc(CNC(=O)N[C@@H](CO)c3ccco3)c[nH+]2)C[C@@H](C)O1
",1.2401,0.713585168514,4.351565869910504
"c1cnc(N2CC[NH+](C[C@H]3CCCO3)CC2)nc1
",-0.6395,0.806718742032,4.150782599475376
"COc1ccc(NC(=O)N2CC[C@H](OCCC(C)C)C2)c(C)c1
",3.67252,0.846275721681,2.55099044004704
"CCOc1ccc([C@@H]2CCCN2C(=O)NC(C2CC2)C2CC2)cc1
",4.1204,0.8208603730349999,2.7480668703844917
"C[C@@H]([NH2+]Cc1cccc2c1OCO2)c1ccc(Cl)s1
",2.9548,0.932441495402,3.7841411053529668
"COc1ccc2c(c1)C=C(C(=O)O[C@@H]1CCC[C@@H](OC)C1)CO2
",2.9718,0.7911659948700001,3.269724447340918
"CC(C)[C@@H](NC(=O)C1CCCC1)c1cc(=O)[nH]c(-c2cccnc2)n1
",2.8354,0.8698044246250001,3.0638210459909097
"COC(=O)C1(N(C)C(=O)c2ccc(N)c([N+](=O)[O-])c2)CCCCC1
",2.1249,0.391294894419,2.6600784844633907
"CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCc3ccccc32)c1
",2.6217,0.835591168634,2.048660817767285
"CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1
",2.3777,0.571989496571,2.4057560653727226
"Cc1ccc(F)cc1NC(=O)NCCNC(=O)c1ccccc1Cl
",3.33902,0.711171033152,1.8029866501438647
"COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",3.5303,0.6956729594069999,3.4207185711586323
"CCCSCC(=O)NNC(=O)c1cc2ccccc2cc1O
",2.4496,0.584113210098,2.1556767070626868
"CCC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)s1
",5.1937,0.347758823287,2.060650044662662
"CC[NH+](CC)CCSc1nc(O)c(C(C)C)c(=O)[nH]1
",0.6157,0.516837379874,3.957833558909133
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",-1.7532,0.5967233312529999,4.3502022341193864
"CC(=O)C[C@]1(O)C(=O)N(CCOc2cccc3ccccc23)c2c(C)cccc21
",3.74052,0.677337741592,2.83843609750625
"Cc1c(C(=O)N(C)CC(C)C)cnn1-c1ncc2c(n1)-c1ccccc1CC2
",3.46432,0.685350593636,2.5935076420336465
"O=C(Nc1cccc(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",2.8944,0.682737508819,1.9435825879559872
"Cc1ccc([C@@H](O)[C@@H](C)[NH+](C)Cc2cccc(C)n2)cc1
",1.83524,0.8853262508290001,3.958372839193963
"O=C(c1ccc(C[S@](=O)c2cccc(Cl)c2)o1)N1CCN(c2cccc[nH+]2)CC1
",3.0173,0.61690798366,3.7626201902427816
"[NH3+][C@]1(C(=O)[O-])CCC[C@@H](Sc2ccc(F)c(F)c2)C1
",0.7301,0.90613160872,4.315450562485469
"CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NCC(C)(C)c1cccs1
",3.9882,0.662679317251,2.784694098844557
"COC(=O)c1ccc(CSc2nc3c(n2-c2ccccc2)CCCC3)o1
",4.423,0.471573658352,2.4277335380466556
"O=C(Cc1ccon1)Nc1ccc(Oc2cccc(Cl)c2)cc1
",4.3015,0.726704168493,2.0726520577040297
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",2.3020400000000003,0.849265272288,2.9077641204138063
"C[C@@H](NC(=O)N[C@H](CO)c1ccco1)c1cccc(N2CCCC2)c1
",2.9736,0.746074139097,3.038951819634636
"CC(C)n1ccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)n1
",2.4556,0.597069701913,2.5940353553135487
"CN(CC(C)(C)O)C(=O)C[C@H]1CCCC[C@H]1[NH3+]
",0.4065,0.766744463827,4.131988319144703
"Cc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c(C)c1
",2.7014400000000003,0.8993953434,2.5781143474426944
"CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nn(CC(=O)NC4CCCCC4)c(=O)n3c2c1
",1.3251,0.588780610202,3.023422209962962
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",1.3383200000000002,0.535902669308,2.6989371253530603
"CC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1
",3.5063,0.67584891879,2.3876136609179994
"C[C@@H](CCc1c[nH]c2ccccc12)[NH+]1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccccc1
",3.0007,0.56736601965,4.229314555657889
"CC(C)(C)c1ccccc1NC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1
",3.1186,0.760840620104,3.868018215268675
"CC[NH2+][C@H]1CC[C@H](C(C)(C)C)C[C@@H]1N(C)CCS(C)(=O)=O
",1.1295,0.808631341066,4.6118257063268295
"COCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO
",2.7733,0.547022831983,4.149040396773289
"O=C(NCC(=O)N1CCOc2ccccc21)NC1CCCCC1
",2.0439,0.900263001076,2.169186615683364
"O=C(c1ccccc1F)N1CCN(C(=O)[C@H]2C[C@H]2[N+](=O)[O-])CC1
",0.7753,0.618147945238,2.9657853083549046
"CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC(C)C)cc1)[NH2+]CC2
",3.4801,0.8078321235079999,3.4453157204661804
"Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3cnccn3)nc12
",3.41722,0.5830470949759999,2.5912286577849617
"Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc3c(cc21)OCCO3
",2.2783,0.6450016919179999,3.1310027425918503
"Cn1c(Cn2cncn2)nnc1C1CCN(c2cc(C3CC3)ncn2)CC1
",1.5063,0.683158099424,2.8804054165605137
"Cc1ccc2c([O-])c(C(=O)Nc3cnn(-c4ccccc4)c3)cnc2n1
",2.44982,0.615475488052,2.6845722586944305
"NC(=O)N/N=C/c1ccc(Cl)cc1
",1.3422,0.551421639655,1.8658435961626731
"CC(=O)N1CCCc2cc(S(=O)(=O)Oc3cccc4ccc(C)nc34)ccc21
",3.61002,0.616249942836,2.3986098815662658
"C[C@H](C(=O)Nc1ncccn1)N1CCn2c(nnc2-c2ccccc2)C1
",1.5779,0.776103474796,2.798268997629984
"C[C@H]([NH2+]C[C@@H]1CNc2ccnn2C1)c1cccc(Br)c1
",2.0119,0.901803598342,4.590991644101421
"O=C(NCCCNc1ccccc1)NCc1cccc(F)c1
",3.1271,0.679150522179,1.760854607186758
"COC(=O)c1nnc2c(-c3ccc(F)cc3)c(C)nn2c1C
",2.3338400000000004,0.6801987687890001,2.302191200818536
"CC(C)c1nn(C)c(N2CCOCC2)c1CN(C)[C@@H]1CC[NH+](C)[C@@H](C)C1
",0.8775,0.854679577107,4.617310631302377
"COc1ccc([C@H](C)NC(=O)c2cccnc2)cc1OC
",2.5898,0.915083353975,2.1804546444154127
"O=C(Nc1ccc2cccc([N+](=O)[O-])c2c1)c1cncc(Br)c1
",4.1578,0.5313477537919999,2.1009087670566733
"C[C@@H]1CC([NH+](C)CC2CCOCC2)C[C@@H](C)O1
",0.8837,0.806109279452,4.750710223679274
"CCN(Cc1ccccn1)[C@@H](C)/C(N)=N/O
",1.0384,0.342299709682,2.9876774203935645
"O=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCC(F)(F)F
",2.6038,0.752662737084,3.1363712742099903
"CC1(CNC(=O)COCC[NH3+])COC1
",-1.6024,0.541130891473,3.5295777516840396
"N#C[C@]1([C@@H](O)c2ccccc2Cl)CCc2ccccc21
",3.78118,0.884132390383,3.4144747796591477
"CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(NC(=O)c3cccc(F)c3)cc2)NC(=S)N1C
",4.1646,0.515482079089,2.8050914804041103
"C[C@H]1[C@H](/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)c2ccccc2N1C
",4.1787,0.7548133528000001,4.001556241596341
"CC[C@H](C)C[NH+](C)Cc1ccc(C(=O)OC)c(F)c1
",1.6731,0.802224597768,3.9784530337698416
"Cc1ccc(-c2cnc(CCC(=O)N3CCO[C@H]4CCC[C@H]43)o2)cc1
",3.3625199999999995,0.840030832196,3.1118277680013375
"Cc1ccc(CNC(=O)c2cccnc2SCc2c(C)noc2C)cc1
",4.21716,0.6345599541520001,2.1668438345780046
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(Cl)c1C
",3.04506,0.8456796997480001,2.7131966990612426
"C[C@@H](NS(=O)(=O)CC1CCCCC1)c1noc(Cc2ccccc2)n1
",3.2211,0.803627467089,2.897496614788309
"CNS(=O)(=O)c1ccccc1CNc1cc(Cl)ccc1C#N
",2.73188,0.8753884523119999,2.184650973832408
"CN1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@]32C)C(=O)N(C)C1=S
",2.1016,0.310699104208,4.146520366663324
"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](C#N)C(C)(C)C
",3.15688,0.868575787481,3.1066856362026836
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",4.217980000000002,0.780560455458,2.8916916113831945
"CC[C@@H](C)N(C)C(=O)NC1CC[NH+](Cc2ccc(F)c(F)c2)CC1
",1.952,0.8493590553829999,4.027366644140146
"O=C(CN1CCN(c2ccccc2F)CC1)N1CCSc2ccccc21
",3.0866,0.818344512607,2.1778487202328907
"CC(C)NC(=O)Nc1ccc(C(=O)Nc2ncc(Cl)s2)cc1
",3.5787,0.776800328378,2.068104946089658
"Cc1cc(C(=O)N2CCN(Cc3cnc(Cl)s3)CC2)c(C)o1
",2.96434,0.8540114492700001,2.437383406814549
"CCOc1ccccc1OCC#CC[NH+]1CCCCC1
",1.5363,0.830826466169,3.5096052347656226
"C[NH2+]C/C(=C\c1cnc(C)s1)C(C)C
",1.68412,0.8131071331749999,4.206337670712381
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",1.1224,0.8386406345,2.7465869781989074
"CSc1ncc(C(=O)Nc2cccc3ccccc23)c(Cl)n1
",4.2574,0.425038179024,2.073677203340603
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",0.32764,0.7680677551199999,3.773453960201465
"CNC(=O)c1ccc(NCCCc2c(C)nn(C)c2C)[nH+]n1
",0.6503399999999999,0.781186816777,3.4549266358752817
"CC(C)[C@H](C)[NH2+]CC1CCS(=O)(=O)CC1
",0.4191,0.7826139381530001,4.248255420492505
"COC(=O)[C@H]1NCCOC1(C)C
",-0.0736,0.580677421226,3.5969782861733504
"CCOCCCNc1ncnc2scc(-c3ccc(F)cc3)c12
",4.3359,0.627117842355,2.2474194515042587
"CCOC(=O)N1CC=C2[C@H](C1)[C@@H](c1cccc(F)c1)[C@@H](C#N)C(=N)C2(C#N)C#N
",3.13071,0.7651859793510001,4.174884717206096
"CSC(C)(C)CNC(=O)Cn1c(C2CC2)nc2ccccc21
",3.1715,0.877279609629,2.54544315542131
"COc1ccc(Oc2ccc(Cl)nn2)cc1
",2.9309,0.814692886235,1.8682802479235845
"CC(C)c1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)on1
",2.5227,0.920566684963,2.2110807052990697
"CC[C@@](C)([C@@H]([NH2+]C)C1C[C@@H](C)C[C@@H](C)C1)[NH+]1CCCCC1
",1.858,0.7777196842790001,5.76838009974321
"CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ncccn2)cc1
",4.775,0.418273590201,2.89405477987048
"Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)no1
",2.67582,0.8721432027539999,2.123949477934884
"Cc1nn(C)c2ncc(NC(=O)C(=O)N(C)Cc3ccccc3F)cc12
",2.0129200000000003,0.732720387173,2.418331412540585
"COc1ccc(-c2nn(C[NH+]3CCN(c4ccc(OC)cc4)CC3)c(=S)o2)cc1
",2.25239,0.627318676628,3.2115462402025448
"CC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3F)ccc21
",3.5427,0.784755432928,2.0954688595122963
"CC(C)(C)C[NH2+]Cc1cc(C#N)cs1
",1.72928,0.815124185544,4.0371413144370765
"CCOc1nc2cc(C#N)ccc2n1C(C)C
",2.88758,0.80618965736,2.4888675638372835
"CCc1nnc(/N=C2/S/C(=C/c3ccccc3OCCC(=O)[O-])C(=O)N2C)s1
",1.8531,0.6368910456669999,3.0792727832215725
"C=CCn1c([C@@H](C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S
",4.5734900000000005,0.6163668251650001,2.9831749502268803
"CCOc1ccc(F)c(C(=O)N[C@H]2C[C@](C)(OC)C2(C)C)c1F
",3.2969,0.8869480502410001,3.5730617624847913
"C[NH2+]C[C@H](C)C(=O)Nc1cccc(-n2cccc2)c1
",1.2451,0.8426791285330001,3.3665981682900306
"Cn1cccc1CNc1ccc(F)c(N2CCCS2(=O)=O)c1
",2.3162,0.940672232951,2.640053133861695
"CN(C)c1cc(C(=O)Nc2cc(C(C)(C)C)sc2C#N)ccn1
",3.63058,0.909655283293,2.8166134702443064
"Cc1nc(C(C)(C)NC(=O)Nc2ccc(F)cc2F)no1
",2.71302,0.90800823333,2.451165077922049
"C[C@@H]1OCC[C@@H]1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
",1.4907,0.7428960870229999,3.1267459245379365
"COc1cc(CNC(=O)c2cc(C(C)C)no2)cc(OC)c1O
",2.4508,0.848513374082,2.300774937808999
"CC(=O)N(C)c1cccc(NC(=O)[C@H]2CCO[C@@H]2C)c1
",2.0328,0.92306078324,3.1637015886396416
"CC[NH+]1CCC([C@H](C)Nc2ccc(C(N)=O)cc2)CC1
",0.9007,0.759535531373,3.873771613563543
"COc1ccc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)cc1
",4.5331,0.528894603657,2.2344833138934312
"C[C@@H](Sc1ncccn1)C(=O)NC1(C#N)CCCCC1
",2.29988,0.6808059523700001,3.0030131982946022
"C=C[C@@H](O)[C@H](OC)n1nnc2ccccc21
",1.1232,0.792888679958,3.506602520344788
"CCN1CCN(C(=O)CN2CCCC2=O)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O
",2.8254,0.699153936108,2.895502605957436
"O=C(NCc1cccnc1)C(F)(F)F
",1.2601,0.796669719463,1.995187063424931
"C/[NH+]=C(/N)SCc1ccc(-n2cccn2)cc1
",0.1306,0.6143457423800001,3.106214776503036
"CCC[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",1.8639,0.566280625192,2.6350730853765447
"Cc1nn(C)c(C)c1C(=O)OC[C@H](C#N)Cc1ccccc1
",2.57622,0.7935709981119999,2.873488723188082
"Cc1cccc(-c2ncc(-c3c(-c4ccccc4)ncn3CCC(N)=O)cn2)c1
",3.85792,0.530245247942,2.3622808555871586
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)NCc1ccc(-n2cccn2)nc1
",1.88,0.895251703976,3.7382862241692063
"COc1ccc(Cl)cc1N(C)C(=O)[C@H](C)Oc1cccc(C#N)c1
",3.65058,0.808187457231,2.673879930853433
"C[C@]1(c2nc(C[C@H]([NH3+])c3ccccc3)cs2)CCCO1
",2.6944,0.936434692877,4.062335941183648
"Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)n2)n1
",1.21514,0.6537913603450001,2.876407298997279
"O=C(CCn1cncn1)N[C@@H]1CCC[NH+](C2CCCCCC2)C1
",0.5545,0.7942515953899999,4.3063033654816
"Cc1nn([C@H]2CCO[C@@]3(CCSC3)C2)c(C)c1[C@@H](C)[NH3+]
",2.03004,0.912677592963,5.183344788369293
"Cc1ccccc1-n1nnc(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)c1C
",4.30834,0.519054525479,2.365580429278048
"CCOC(=O)[C@@](C)(O)C1(C)CC1
",1.1006,0.656844064976,3.3558769400195025
"CC(C)(C)SSC[C@H]([NH3+])C(=O)[O-]
",-0.4733,0.660164175521,5.054375401557966
"Cc1nn(C)c(C)c1OC(=O)c1cnn(-c2ccncc2)c1C
",2.14526,0.69526404871,2.5373277537430643
"Cc1ccccc1NC(=O)C(=O)NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",0.26802,0.5855538546069999,3.989377458322093
"Cc1ccc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C)c(C)c1
",3.58396,0.781044566382,1.9483960646099965
"N#Cc1cccnc1N1CCC[C@H](C[NH+]2CCCCCC2)C1
",1.62858,0.930329860188,4.0044240612422115
"CC[C@H](CO)NC(=O)C(=O)Nc1cc(Cl)ccc1SC
",1.8875,0.5759452349409999,2.761906045797975
"CC(C)[C@H](NCc1ccc([O-])c[nH+]1)C(=O)[O-]
",-1.5616,0.6923968424789999,5.217376412099533
"O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)NNC(=O)c1ccc(O)cc1
",2.0377,0.389540985008,2.4151534063958664
"O=C([O-])c1cnc2c(C(F)(F)F)cccc2c1Nc1cccc(O)c1
",3.0663,0.751553408148,2.6930646141030627
"CCO[C@H]1C[NH2+]C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
",-0.0979,0.6829885296160001,3.8038786590995186
"O=[N+]([O-])c1cc(F)ccc1NCc1ccc(C2CC2)cc1
",4.2234,0.634513937473,1.9100024209536808
"CCOc1ccc(/C=C/C(=O)c2cnn(CC)c2C)cc1
",3.50622,0.5884180814769999,2.1223578316446865
"O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1
",5.1080000000000005,0.5708742215779999,1.9314929246586023
"Cc1cc(C)c(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c(C)c1
",4.33386,0.409501000522,2.5541755885497817
"O=C(N[C@@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1Cl
",4.0648,0.685189736652,2.764694077529344
"CC[C@]1(c2ccc(F)c(F)c2)CCC[NH2+]1
",1.9273,0.775591420895,4.221092233679319
"O=C(c1cc2ccc(Cl)cc2[nH]1)N(CCC(F)(F)F)CC1CC1
",4.6259,0.8059957104269999,2.5083859268199884
"C[NH2+][C@]1(C(N)=O)CCC[C@@H]1CC[NH+](C)C
",-2.2616,0.5048347222899999,5.879264856108064
"Cc1ccccc1O[C@H](C)CNC(=O)c1cccc2c1OCO2
",2.92102,0.913899214985,2.5723267599771087
"CCC(=O)NC(=S)NNC(=O)Cc1ccccc1
",0.6609999999999999,0.564498093108,1.9285652721457591
"O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cccc([N+](=O)[O-])c1
",4.2528,0.493215249788,2.1120467708124484
"O=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)Nc1cccc(Cl)c1
",2.9624,0.763272859649,2.332927951002121
"CSCc1c(C(=O)NNC(=O)CN2CCCc3ccccc32)oc2ccccc12
",3.5096,0.6167033083519999,2.449791844598149
"Cc1ccc(CNC(=O)c2sc(=S)n3c2nc([O-])c2cc(C)ccc23)cc1
",3.898930000000001,0.517643333191,2.899915233093082
"CCn1cc(NC(=O)c2ccnn2C(F)F)c(C(=O)NCc2ccco2)n1
",2.2699,0.65721464088,2.727330212850168
"Cc1ccc([C@@H](C)[NH2+]C[C@H](O)C2CCOCC2)cc1[N+](=O)[O-]
",1.31512,0.619243677751,4.0328082722967045
"CC(C)[C@@H](CC(=O)N(C)C[C@H](O)C1CC1)c1ccccc1
",3.0456,0.8283563650650001,3.177947543971136
"CC(C)[C@H]1N=N/C(=N\C(=O)c2cc(=O)c(OCc3ccccc3)co2)S1
",3.8961,0.76844306082,3.7003955541460134
"CC1=C(C(=O)O[C@@H]2CCC[C@@H](C)C2)[C@@H](c2ccccc2)NC(=O)N1
",3.4364,0.8179566190199999,3.209370620036881
"O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(F)cc1
",2.0041,0.449791641846,1.983154252371984
"C[C@@H](CNC(=O)c1ccccc1F)N1CCc2ccccc21
",3.0067,0.930950895816,2.4332989555786426
"CC[NH+](CC(=O)N(C)C)Cc1cc(F)cc(C#CC[NH3+])c1
",-1.0879,0.701147625606,4.712572602282703
"NC(=O)[C@@H]1CCCCN1C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.2696,0.66182079485,4.092089489677706
"COc1ccccc1-n1ccnc(NC(=O)c2ccc(C)cc2)c1=O
",2.80182,0.790533117526,1.975895006490834
"COc1cc([C@@H]2Nc3c(C(=O)N[C@@H](C)c4ccccc4)cccc3[C@@H]3C=CC[C@H]32)ccc1O
",5.7183,0.435056715108,3.5276753024139826
"Cn1ncnc1C[NH2+]C/C=C/c1ccc(C#N)cc1
",0.46358,0.80441241581,3.4652578945734684
"Cc1nc(C)c(CNC(=O)N[C@@H](CO)c2ccc(Cl)cc2)s1
",2.94614,0.7764636947210001,2.73993916455
"CCCn1cc(NC(=O)Nc2cc(OC)c(Cl)cc2OC)cn1
",3.6077,0.8217437506149999,2.15917847489691
"Cc1cc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)ccn1
",1.72202,0.8312137563169999,3.2187424920092385
"COc1cc(Br)c(CN(C)[C@@H]2CC[NH+](C)[C@H](C)C2)c(OC)c1
",1.9637,0.860819504464,4.479944114410088
"CN(Cc1ccccc1)C(=O)CNC(=O)c1cnn2c1OCCC2
",1.054,0.902204158931,2.513681633421456
"CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCCCC3)OC(N)=C(C#N)[C@@H]1c1ccsc1
",4.70086,0.334213742717,3.5538505392345225
"O=C(NC[C@@H](O)c1ccccc1Cl)c1ccc(OC(F)F)cc1
",3.4048,0.829306084534,2.383069045816269
"Cc1cc(C)n(-c2nccnc2SCc2nc(-c3cccc(F)c3)no2)n1
",3.76054,0.471786922852,2.6044555476368387
"C[NH+](C)Cc1cc(C[NH2+][C@@H](c2ccccn2)C2CCCC2)ccc1F
",1.8601,0.7957121581100001,4.316067768634463
"CC(C)[C@@H]1NC(=O)c2ccccc2N(Cc2ccccc2)C1=O
",2.9878,0.937833716794,2.460183435609169
"Cc1cc(C)cc(OCC(=O)NNC(=O)CCc2c(C)noc2C)c1
",2.06728,0.7853215730609999,2.2546853498890163
"Cc1c(Br)c2ccccc2n1CC(=O)Nc1ccc(C(N)=O)cc1
",3.44982,0.705438575362,1.9758073160451275
"COc1ccccc1O[C@@H](C)CNc1cc(C)cc(C)c1
",4.19144,0.8289168493469999,2.3679221802693906
"O=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
",3.6089,0.7249732410009999,2.0460373622835384
"Cc1s/c(=N/C#N)n(Cc2ccccc2)c1C
",2.59652,0.745360870952,2.6073579279944017
"CC(=O)C1=C(C)C(C(=O)OCCCn2c(=O)[nH]c3ccccc32)=N[C@@H]1C
",2.0115,0.636653083423,3.2856902526907117
"CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
",3.874,0.573038977584,2.2047085792206382
"Cc1cc(NC(=O)CCc2ccc(F)c(F)c2)ccc1C(=O)N(C)C
",3.54632,0.8787553010600001,1.958923860611032
"CC[C@H](C)C[NH2+]Cc1csc(N(C)C)n1
",1.3186,0.805234166486,4.307742381092882
"CC[C@H]1CCC[C@]2(C[NH+]=C(N)N2c2cccc(OC)c2)C1
",1.2495,0.890346152825,4.465573044040291
"Cc1nnc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3F)CC2)s1
",0.71772,0.867656023653,3.8089265988912775
"CCOC1CCN(/C(NCC#Cc2ccccc2)=[NH+]\C)CC1
",0.195,0.487562436126,3.1778115783406022
"CSCCCCNC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.8005,0.8119530614139999,2.0081607198241205
"COc1ccc(NC(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1OC
",3.5758,0.462400983049,2.2387582490569433
"CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(F)c1
",4.4316,0.5734908060580001,3.184609018081609
"O=C(N[C@H]1CCCN(c2ccccc2Cl)C1=O)C1[C@H]2CCCC[C@@H]12
",3.3878,0.893754803992,3.4031431109970818
"CCN[C@@]1(C#N)CCC[C@@H](N2CC[NH+](C)[C@H](C)C2)C1
",0.01968,0.7774387532639999,5.133842534433897
"COc1ccccc1C(=O)CC1CCC(C(=O)[O-])CC1
",1.8243,0.774041306813,2.4243913448419856
"CC(=O)c1c(C)[nH]c(C(=O)N(Cc2cccs2)C2CC2)c1C
",3.70044,0.831402918714,2.4329910494944493
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2c(C)nc3sccn23)C1
",0.58732,0.915102946998,4.340182046132666
"COC(=O)c1ccc([C@@H](C)Oc2ccc(Cl)cc2)o1
",3.8596,0.772615935011,2.5447052800461982
"CCC(CC)c1nnc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)s1
",3.9764,0.694886436173,2.6289139228711367
"C[C@H](Oc1cccc(C#N)c1)C(=O)OCc1ccccc1
",3.06898,0.7808093584119999,2.274122075966913
"C[C@H](SC[C@@H](O)CO)C(=O)NC1CCCCC1
",0.9102,0.674561958908,3.0336636055604167
"COc1ccc([C@H](C)NC(=O)c2ccc(NC(=O)C3CC3)s2)cc1F
",3.7353,0.799046020643,2.647347618132791
"CC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)[O-])c2C(N)=O)C1
",0.0669,0.74764585736,3.311390096640446
"CN(CC[NH+]1CCCC1)CC(=O)N(C)c1ccc([N+](=O)[O-])cc1
",0.1681,0.5885983384960001,3.603860205666142
"Cc1nn(C)c2ncc(NC(=O)c3cc(C(N)=O)cn3C)cc12
",0.96642,0.7616076832940001,2.4930364762705377
"O=C1NC(=O)[C@@](Cc2ccccc2)(C2CC[NH+](Cc3cccn3-c3nccs3)CC2)N1
",1.5496,0.5179082891269999,4.153711930903834
"Cn1cnnc1C[NH2+]Cc1ccc(F)c(F)c1
",0.3569,0.8556245493369999,3.4518579279944017
"O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(Br)s1
",4.1530000000000005,0.7181351955769999,2.2430054505638517
"CCC[C@H](C[NH3+])[C@@H](O)c1ccc(OC)c2ccccc12
",2.54,0.8486804495170001,3.4157806645637168
"O=C(CNC(=O)NCc1ccccn1)NCc1ccccc1
",1.1972,0.758222177304,1.7902344148790623
"COC(=O)[C@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C[C@@H]1C
",2.8034,0.795806079896,2.935683576359798
"CCC1=C(C)[C@@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)N(c2ccccc2)N1
",0.8279,0.6688202933,3.422439801601495
"C[C@H]1CC(C(=O)NC2(c3ccccc3F)CC2)C[C@@H](C)O1
",3.1346,0.916433359506,3.4948823882655824
"Cc1cc(C)n2nc(CC(=O)Oc3ccc(-n4cnnn4)cc3)nc2n1
",0.8649399999999999,0.399470620613,2.6210368740790457
"COc1ccc2c(C)c(C(=O)Nc3ccccc3N3CCNC(=O)C3)oc2c1
",2.93832,0.721613618868,2.2962665831242024
"C[S@@+](CC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
",3.0847,0.362980770809,3.0243422179591484
"C[C@@H](NC(=O)CCn1cncn1)c1c(F)cccc1Cl
",2.3381,0.922131941753,2.7762512838932127
"O=C(C[NH+]1CC[C@H](c2cc[nH]n2)C1)N1CCCC1
",-0.5957,0.783076335837,4.921387090727121
"Cc1cc(NCc2ccccc2O)no1
",2.30072,0.806283629364,2.0849302565498924
"O=C([O-])[C@@H]1[NH2+]CC[C@H]1c1ccc2c(c1)OCCCO2
",-0.9829,0.781034486299,4.349074736772722
"C[C@H](CNCc1ccncc1)[NH+]1CCCC1
",0.2384,0.7622671421789999,4.1953176673806185
"COc1ccc(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1
",2.7909,0.893623115888,2.2515107679492186
"Cc1ccccc1C(=O)N[C@@H](C(=O)NNc1cccnc1Cl)C(C)C
",2.94112,0.541057530471,2.6210278856913174
"Cc1cnn(CCCSCc2ccccc2)c1
",3.51502,0.70921255881,2.0868610433790185
"C#CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C)ccc21
",3.4027199999999995,0.651894284219,2.38488997418442
"C#C[C@](C)(CC)NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1
",2.7511,0.864978650475,3.4580719890360525
"CC1(C)CCC[C@@](C[NH3+])(CC2CCCCC2)[C@@H]1O
",2.7561,0.794751957718,4.131850086372984
"COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccc(Cl)c(C)c2)c1=O
",5.55349,0.20340039108600005,2.7463275762814434
"Cc1sc2nc(/C(C#N)=C\c3ccccc3Cl)nc([O-])c2c1C
",4.09932,0.633523716436,3.073093859512295
"COc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
",3.5675,0.763149632535,2.608531664336329
"O=C(CC1CCC1)NCCCN1C(=O)CCC1=O
",0.8319,0.571189508014,2.1380741952226843
"CC(=O)C1=C(C)C(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)=N[C@H]1C
",1.2728,0.705683082887,3.457884981322053
"Cc1cc([C@H](N)c2nc3c(s2)CCC3)ccc1Br
",3.75082,0.887437629023,2.998814424513084
"O=C1C[C@@H](C(=O)Nc2cccc(Br)c2)C2(CCCCC2)O1
",3.6536,0.804979572016,3.28882591611704
"CC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)nn1
",0.701,0.6895605087119999,2.499456053127441
"COc1ccccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C
",3.03862,0.4968577064,1.9634887480459629
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)Nc1ccccc1OCc1cscn1
",3.87934,0.639941574084,3.017774556225016
"CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC3)cc(C)cc2c1C
",1.6420400000000002,0.778514235633,3.775769358772649
"CCOC(=O)C1CCC([NH+]2CCCC[C@H]2c2ncon2)CC1
",1.3014,0.8588114921019999,4.679218411798597
"Cc1cc(NC(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)no1
",2.43922,0.90333048268,2.730594245950101
"c1cncc(-c2nnc([C@@H]3CCC[NH+](CC4CCCCC4)C3)o2)c1
",2.4742,0.936447292273,4.154166079755703
"C[C@H](NC(=O)CSC1CCCC1)c1ccc(Cl)cc1Cl
",4.8464,0.7988740661750001,2.6279045805965104
"Cc1cccc(CSC2=NN[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2cc(C)ccc2C)c1
",3.17126,0.5642738407710001,3.4819593968993776
"N#C[C@@]1(NC2CC2)CC[C@H](Sc2ccc(Br)cc2)C1
",4.10808,0.864328774349,3.6833501680081517
"c1ccc(C[C@H]2C[NH+]3CCC[C@H]3CN2Cc2cncn2Cc2ccccc2)cc1
",2.4056,0.7029865669740001,4.1706784904156455
"CSc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1
",2.989,0.826894905214,2.1473879688251842
"CC[C@@H](C[NH2+][C@@H](C)c1cnc(C)s1)Oc1ccccc1F
",3.07262,0.8432495534700001,4.045174484203071
"C[C@@H]1OCC[C@H]1C(=O)Nc1c[nH]nc1-c1ccccn1
",1.8352,0.8990399639659999,3.706076789990015
"CSC[C@@H](C)N(C)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.596,0.89835634734,3.3471022277628433
"O=C(NCc1cccc(C(=O)N2CCCC2)c1)c1nccn2ccnc12
",1.8953,0.784881546002,2.3088278700304627
"COc1cc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC
",2.988,0.760569415914,2.5193731155820203
"Cc1nnc(NC2CCCCC2)n(C)c1=O
",1.22832,0.827011278387,2.440139244579102
"N#CCc1ccc(S(=O)(=O)N[C@@H]2[C@@H]([NH3+])[C@H]3CCO[C@@H]32)cc1
",-0.57122,0.808223170888,4.186817733345928
"Cc1ccc(CSCCNC(=O)N2CCN(Cc3ccncc3)CC2)cc1
",3.15062,0.735017371055,2.130105124447565
"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(C)c1ccccc12
",1.4619799999999998,0.826018197534,3.615055794304952
"CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2C(F)(F)F)C1
",3.0780000000000003,0.793857661232,2.667508471063224
"O=C([O-])COc1ccccc1-c1ccccc1
",1.4823,0.802319867036,2.008655592829566
"CC1(CNC(=O)NNC(=O)[C@H]2CCCO2)Cc2ccccc2C1
",1.3009,0.7436602795589999,3.1452806061309553
"C[C@H](NC(=O)N1CCOC[C@@H]1C1CC1)[C@H]1CCCO1
",1.3743,0.849932057657,3.6174858545940047
"COC(=O)[C@H](C)C[S@@](=O)Cc1ncn(-c2ccccc2)n1
",1.3251,0.7610080391320001,3.447203688896683
"CN(C[C@@H]1CC[NH+](C)C1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1
",2.3407,0.77844769881,4.626286086700539
"[NH3+]C1(CC(=O)NCCc2ccncc2)CCC1
",0.295,0.78674229787,2.8782290818405567
"CC(C)c1nc(C(=O)N[C@H](CO)CC(C)(C)C)nn1-c1ccccc1F
",3.0567,0.818014051564,3.1179461867566465
"C/C(=N\O)c1cc(F)ccc1O[C@@H](C)[C@@H](C)O
",2.172,0.483751701663,3.180348319144704
"C[C@@H](c1ccc(-c2nccn2Cc2ccccn2)cc1)[NH+](C)C
",2.1989,0.786417339843,3.4080302564806058
"COc1cc2ccccc2cc1C(=O)NC(=S)NNC(=O)c1ccncc1
",2.1927,0.477977590804,2.1487161716282297
"CC[C@@](C)(NC(=O)CCc1c[nH]c2ccc(C)cc12)c1nccs1
",4.30702,0.672827230881,3.1322508070360744
"CCc1noc(CC)c1CC(=O)NCc1cc(OC)ccc1O
",2.3725,0.819074695359,2.5033787152815257
"CC[C@H](O)C[NH+]1CCC(NC(=O)[C@H]2C[C@@H]2c2cccc(OC)c2)CC1
",0.7331,0.6931474664049999,4.3205765546134085
"C=CCOc1ccc(/C=C/c2ncc(C(=O)OC)s2)cc1
",3.6649,0.587013530532,2.491938235816786
"COc1ccc(C2(C[NH3+])CCOCC2)cc1
",0.9853,0.840355346815,2.780880247923584
"CCOC(=O)Cc1csc(NC(=O)c2nc(C)sc2-c2cccc(F)c2)n1
",4.072019999999998,0.6022848732020001,2.4096885124453085
"Cn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
",3.16617,0.714860091789,2.5135506855013268
"C[C@@H](CC(=O)NCC1(O)CCSCC1)c1cccc(F)c1
",2.6936,0.8750252595479999,3.0729589468925984
"CCCNC(=O)C[NH+]1CCC(NC(=O)Nc2cccc(C)c2)CC1
",0.69002,0.629212495729,3.21731425195382
"Cc1ccc([C@@H](C)NS(=O)(=O)c2ncn(C)c2Cl)cc1
",2.42142,0.942516316004,2.739929122721051
"COc1ccccc1OCC(=O)Nc1nnc(S(=O)(=O)N2CCC(C)CC2)s1
",1.9848,0.67765118585,2.31211874232576
"C[C@]([NH3+])(C(=O)[O-])c1ccc(F)c(Br)c1
",-0.2048,0.827624765017,3.9362375027653433
"C[C@@]1(C[NH2+]C[C@H](O)c2cc(Cl)ccc2Cl)CCCO1
",2.1593,0.878466737568,4.2659190117430335
"O=C(c1ccc(F)cc1)[C@H]1CCC[NH+](Cc2c[nH]nc2-c2cccnc2)C1
",2.2886,0.683408698904,4.23014039631841
"O=C1CCCN1c1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)cc1
",1.9195,0.681971959059,4.650786383395363
"CC[C@H](CO)[NH+]1CCN(Cc2ccc(C(=O)N(C)C)[nH]2)CC1
",-0.8121,0.673776059974,4.475452405407502
"COc1cccc2c1OC[C@H](Cc1ccc(C(=O)N3CCCCC3)cn1)C2
",3.5101,0.8119868381450001,2.8458385751137585
"CCOc1cc(/C=C/C(=O)Nc2cccc(OC)c2)ccc1OC
",3.7544,0.763938663934,1.823393437474179
"COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1
",3.68322,0.904153004247,1.9239485303702843
"CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)s1
",2.5818,0.8906770768440001,2.1371033571867577
"C[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccc(Cl)c(Cl)c1
",3.8551,0.805417170316,2.2052281804316536
"Cc1ccc2ncc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)n2c1
",2.33012,0.927077737314,4.405265069647994
"CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)Cc1ccc2c(c1)CCO2
",1.9802,0.888660928418,3.2040676634661107
"Clc1ccccc1CN1CC(c2nc(-c3cccs3)no2)C1
",4.0509,0.696594137432,2.2272211937252195
"CC(C)C(=O)N1CCCc2cc(NS(=O)(=O)c3cccs3)ccc21
",3.4841,0.883103109171,2.299046810878652
"C[NH+]1CCCN(C(=O)CCc2nc3ccccc3s2)CC1
",0.9759,0.930827085953,3.672283387442322
"O=C(CCC(=O)N1CCOCC1)OCc1nc2ccccc2s1
",1.9785,0.786382976816,2.1585478097132142
"COc1cc(C#N)ccc1OCCN1CCOC[C@H]1C#N
",1.17006,0.8187093421889999,3.032759768274605
"O=[N+]([O-])c1ccc(N2CCC[C@H]2Cc2cccc(F)c2)nc1
",3.3404,0.6298841457050001,2.6931143401940267
"CC(C)c1cc(NC2CC[NH+](C3CCN(C)CC3)CC2)nc(C(C)C)n1
",2.2768,0.847250613657,3.860303883562713
"CCCCN(CCOC)C(=O)Nc1cccc(C)c1C
",3.5838400000000004,0.807457492061,1.9602853058809484
"Cn1ncc(N2CC[C@H](CNC(=O)c3cccc4c3ccn4C)C2)cc1=O
",1.5283,0.768245958419,2.962774886903235
"CC[C@@H](CO)N1CCN(C(=O)Nc2ccccc2N(C)CC)CC1
",2.0631,0.839743339726,2.8345583777796417
"CCc1cc(NCCCn2cc[nH+]c2)n2nc(C)c(C)c2n1
",2.0263400000000003,0.711874216456,3.695973906637306
"OCCC[NH2+][C@H](c1ccc(Br)cc1)C1CC1
",1.846,0.774039316626,3.8339161616523065
"COc1cc(/C=N/NC(=O)c2cccc(Br)c2)cc(Br)c1O
",3.6897,0.561063175101,2.126903432848799
"C[C@@H](SCc1nc(-c2ccc(Cl)cc2)no1)C(=O)NC(C)(C)C
",3.9264,0.852081530015,2.7072626241129747
"C[C@H]1CCCC[C@H]1OCCCOc1ccc(C[NH3+])cc1
",2.7927,0.7747766027959999,3.300823739592138
"Cc1cccn2cc(CNC(=O)CCc3ccc(F)cc3)[nH+]c12
",2.44992,0.772415748481,3.0884425701766314
"Cc1nc2cc(NC(=O)C(=O)NC[C@@H](C)N3CCOC[C@@H]3C)ccc2n1C
",1.04562,0.792954360271,3.3131621606806294
"O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1cc(F)cc(F)c1
",3.5484,0.667988063695,2.146851751089148
"CCC(=O)N1CCC(Nc2ccc(O[C@H](C)CC)cc2)CC1
",3.6768,0.8478066547390001,2.4948038474609544
"COC[C@H](C)NC(=O)C[NH+]1CCCC[C@H]1C
",-0.4052,0.698353997167,4.762512659145092
"CCS[C@@H]1CCCCN(C(=O)C(=O)Nc2cc(C)cc3cccnc23)C1
",3.61592,0.815969668952,3.0568319366823946
"Cc1ncsc1CN(Cc1ccccc1)C(=O)CSc1ccc2nnc(C)n2n1
",3.51874,0.412934862385,2.669164372070675
"CN(c1ccc(-c2nc(Cc3ccc(F)cc3)no2)c[nH+]1)C1CCOCC1
",2.8958,0.6862178112890001,3.2665010348662586
"COc1cccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C(C)=O)cc2)c1
",3.7192,0.680311487034,2.4356697919981407
"COc1cc([C@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)ccc1OCC(C)C
",4.6905,0.535361070086,2.98663966576844
"O=[N+]([O-])c1cccc(-c2ccc(/C=C3\SC(=S)N=C3[O-])s2)c1
",3.4547,0.472293555471,3.1742198832413475
"Cc1noc(C)c1[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2ccnc2C)cc1
",3.76646,0.736175963917,3.211662765229348
"C=CCOc1ccccc1/C=C1\S/C(=N\c2nccs2)N(CC)C1=O
",4.3318,0.53672596548,2.7196435438689512
"C[C@H]([NH2+]CC/N=C(\O)c1ncccc1O)c1ccccc1N(C)C
",1.4824,0.411984861172,3.906971925426024
"COC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1
",2.3292,0.827004410851,1.9736891140105768
"O=C1CCc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCC3)nc2N1
",1.9298,0.818173601392,2.7710971133197053
"Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)cccc1[N+](=O)[O-]
",2.47302,0.6870479275720001,2.5676311237781544
"C[C@H](CCCO)Nc1cc[nH+]c2cc(Cl)ccc12
",2.8802,0.866414157746,3.9104967774542594
"CC(C)C[C@H](C(=O)Nc1ccc2c(c1)OCCCO2)N1CCCCC1=O
",3.2136,0.862073061146,2.8101290260794847
"O=C(Cc1ccc(Br)cc1)c1c(O)cc(O)cc1O
",2.9913,0.751288090371,2.155506339974222
"COCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=S
",4.1132,0.509652338885,2.028895951002122
"N#Cc1c(N)nc2c(c1-c1cccn1-c1ccncc1)C[C@H]([NH3+])CC2
",1.48738,0.748458336615,3.816127384019079
"COc1ccc([C@@H](NC(=O)NCCN2CCOCC2)C2CC2)cc1
",1.7777,0.804137970512,2.552434202668575
"O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S
",0.8432,0.50654832012,3.7546528145586877
"Cc1cc(N2CCSCC2)ccc1NC(=O)NC[C@@H]1CCCO1
",2.84872,0.8818887219179999,2.738168676269771
"CC1(C)C(=O)O[C@H](c2ccc(F)cc2Cl)C2(CCCCC2)C1=O
",4.6228,0.5293816116100001,3.608965695032332
"Cc1ccccc1NC(=O)N1C[C@@H](C)Oc2ccc(Cl)cc21
",4.46782,0.806598432393,2.541434120413808
"CCc1nc(C)c([C@H](C)[NH+](C)Cc2nc(C)cs2)s1
",2.55474,0.917058688883,4.4788165388168295
"S=c1sc(C2CC2)nn1CN1CCO[C@@H](c2ccccc2Cl)C1
",4.23589,0.725744075422,3.2510799068302565
"CC1(C)CCCC[C@@H]1NC(=O)C[C@@H]1CCCC[NH2+]1
",1.5774,0.794980681314,4.487505489087918
"C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc2c(c1)OCCO2
",0.8256,0.70376929272,3.353265248453929
"CNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccccc1
",2.2121,0.834433080456,1.8734739741572657
"CC(C)(C)C1CCC([C@@H]([NH3+])[C@H]2CCc3cccnc32)CC1
",3.5744,0.865518355511,3.8544214203178035
"Cn1c(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(Br)c2ccccc21
",4.7509,0.608922911352,2.6504272576094507
"C=CCN1C(=O)N=C(N)[C@]12CCO[C@@H](CCC)C2
",1.6831,0.7791735412270001,4.640790388061574
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC(=O)Nc1nccs1)C2=O
",1.8929,0.867672865552,4.003323754871976
"Cc1cc(CNC(=O)[C@H](CC(C)C)NC2=NS(=O)(=O)c3ccccc32)ccc1F
",2.90372,0.7502918900069999,2.9066843385944314
"O=C(Nc1ccccc1N1CCc2sccc2C1)[C@@H]1CCCN(c2ncccn2)C1
",3.9559,0.6699519451479999,2.879036913510617
"Fc1cccc([C@@H]2CCC[NH+]2Cc2cn3ccsc3n2)c1
",2.4549,0.788093919437,4.453598360217707
"Cn1cc[nH+]c1NCCCC(=O)NC1CC1
",0.3099,0.6976142563140001,3.5856100138098714
"C[C@H](CC(=O)N(C)CCCS(C)(=O)=O)n1cccc1
",1.3323,0.767997660194,3.196084141140707
"Cc1ccc(OCCCNC(=O)N[C@H]2CCCC[C@H]2O)cc1
",2.36662,0.7072085088050001,2.6557198197656287
"COc1cccc(N2CCN(C(=O)[C@H]3C=C(c4ccc(C)cc4C)N=N3)CC2)c1
",3.83614,0.772141668188,3.1771311064350245
"O=C(CC1CCCCC1)N1CCC(C(=O)N2CCc3nc(-c4ccccc4)oc3C2)CC1
",4.4353,0.681685436892,2.531483346323924
"CC[C@H](C)[C@H](NC(=O)CCC1CCCC1)C(N)=O
",1.973,0.732723492637,2.80646024021914
"C[C@H]1CN(C(=O)Cn2cc(NCc3cncs3)cn2)C[C@H](C)O1
",1.5875,0.906215960728,3.4726859858024586
"O=C(Nc1ccc(F)cc1)c1ccc(=O)n(CC(=O)N2CCCC[C@H]2C[NH+]2CCCC2)c1
",1.2995,0.717782923835,3.658603274853757
"CCn1c(CCl)cnc1S(C)(=O)=O
",1.0453,0.7285040328810001,2.839290428741858
"C#Cc1cccc(NC(=O)NCc2ccc(OC)c(OC)c2)c1
",3.0068,0.825913757805,1.938700009660224
"O=S(=O)(c1ccc(CSc2ccccn2)cc1)C(F)F
",3.3702,0.778574106152,2.16776771846836
"Cc1nc(N2CCC[C@H]2C(=O)N2CCC(Oc3cccc(Cl)c3)CC2)nc2ccccc12
",4.63042,0.553935417821,2.874269279816536
"CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O
",3.835,0.45783959199,3.964176621686507
"CN(C)C(=O)Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1
",3.9855,0.82115599392,1.8318562564903167
"COC1CC[NH+](CCNC(=O)c2cnn(C(C)C)c2C)CC1
",0.19592,0.8086615422810001,3.835026257565066
"O=C([O-])C[C@@H]1CN(CCSc2ccccc2F)CCO1
",0.7586,0.7379804124510001,3.181631012059784
"CN(Cc1csc(-c2ccccc2)n1)C(=O)COC[C@@H]1CCCO1
",2.9641,0.7659471093260001,2.723134776008278
"C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)N1CCCCCC1
",3.8272,0.6455859571399999,2.773592138645641
"CC(C)N(C)c1ccc(NCc2nccn2Cc2ccccc2)cc1F
",4.5272,0.648505684456,2.3017371817713546
"Cc1cc(F)ccc1[C@H](O)[C@@H]1CN(C)CCO1
",1.49812,0.856796384548,3.278649202941758
"Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1
",2.24472,0.940754517064,1.8829409396043388
"COc1ccc(/C=C/c2nc3s/c(=C\c4ccc(F)cc4)c(=O)n3n2)cc1OC
",3.0254,0.501481371412,2.457773540612976
"CC(C)N(Cc1ccccc1)C(=O)[C@@H](C)N1CC[NH+](C(C)C)CC1
",1.421,0.862102883357,3.7200302805037824
"CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2)CC1
",-1.12898,0.592105443406,3.689245103134768
"CCc1ncc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)s1
",2.1419,0.912015149922,2.9306818794844656
"CS(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH2+][C@@H](c1cccs1)C1CCCC1
",2.2607,0.787851602431,4.311887872854508
"Cc1cnn(CCNC(=O)[C@@H]2CCC(=O)N(C3CC3)C2)c1
",0.70872,0.883243095124,2.8760713328117635
"CCc1ccc(-c2ccc(C(=O)N3CCS(=O)(=O)C[C@H]3C)o2)cc1
",2.7681,0.851242157665,2.9086270344960585
"Cc1cc(-c2nnc(S)n2/N=C\c2c(F)cccc2Cl)n[nH]1
",2.94002,0.565146885586,2.912121123936137
"O=C(c1ccccc1I)N1CCCc2cc(F)ccc21
",4.0233,0.659235936344,2.054432394581722
"O=C([C@@H]1CCC(=O)N(C2CCCCCC2)C1)N1Cc2ccccc2C1
",3.4902,0.7561875657699999,2.7142048866534303
"Cc1ccc(CC(=O)[O-])n1-c1ccc(F)cc1
",1.21722,0.8078681581730001,2.674815518010769
"C[C@@H]1CCC[C@H]([NH2+]Cc2ccccc2OC[C@@H]2CCCO2)C1
",2.8865,0.8698451285050001,4.019508907309498
"O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)NCCC[NH+]1CCCC1
",1.7772,0.530045642834,3.385719088217781
"O=C(CN[C@H](c1ccccc1)C(F)(F)F)NC1CC[NH+](C2CC2)CC1
",1.2055,0.726206236106,3.9531490323707263
"C/C(=N/NC(=O)Cc1csc(N2CCOCC2)n1)c1ccc(OC(F)F)cc1
",2.664,0.558967587629,2.4908708138934337
"COC(=O)C1CCN(C(=O)CSCc2ccccc2Cl)CC1
",2.9848,0.764626657031,2.0335915954001558
"COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(C)cc1
",3.32362,0.621232568367,2.313151683643809
"CCCNc1nc([C@@H]2CSCCS2)nc2sc(C)cc12
",4.34272,0.8668713382809999,3.618507195223263
"C[C@@H](Cc1nnc(S[C@@H](C)c2ccccc2)o1)c1ccccc1
",5.2691,0.558370324402,2.8792716136074894
"[NH3+][C@@H](CCO)CS(=O)(=O)c1cccc(F)c1
",-0.4077,0.770843774718,3.4285434961782446
"COc1ccc2cc(C(=O)N[C@@H](C)c3c(C)nn(C)c3C)[nH]c2c1
",3.01784,0.765623292587,2.796416294489797
"Cc1ccc(-c2csc(C(=O)c3ccccc3)n2)cc1F
",4.48862,0.63771622515,1.9761251588937083
"N#C/C(=C/c1ccc(-c2ccccc2)o1)C(=O)Nc1cccc(Cl)c1
",5.1456800000000005,0.5033258200949999,2.077426236176642
"CCOC(=O)[C@@H](CC)Sc1cc2ccccc2[nH]1
",3.6017,0.645046377338,2.9679266417076544
"CC(C)(C)OC(=O)C1CCC([NH2+]Cc2cccc(CO)c2)CC1
",2.1428,0.820107541524,3.2251592441276795
"O=C1[C@H](NS(=O)(=O)c2cccc(F)c2)CCN1Cc1ccccc1
",1.9051,0.902944874227,2.46898949481888
"Cn1cccc1C[NH2+]Cc1ccc(C(=O)[O-])cc1
",-0.3478,0.809527838453,3.659106828706847
"CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H]([NH2+]Cc2ccc3c(c2)CCO3)C1
",3.7234,0.714529342096,3.7742624979350903
"Cc1oncc1C(=O)Nc1ccc(NC(=O)[C@H]2CCO[C@H]2C)cc1
",2.59882,0.896625862272,3.1594647222896413
"Cc1c(OS(=O)(=O)c2ccc(C#N)cc2)cccc1[N+](=O)[O-]
",2.5426,0.48552446388,2.2025541264175263
"O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N1C(=O)/C(=C\C=C\c2ccccc2)N=C1c1ccccc1
",2.3449,0.400287149703,3.172376284730708
"Cc1noc(C)c1CC(=O)NNC(=O)c1cc2ccccc2cc1O
",2.15394,0.636531479721,2.232576510901916
"CC[C@H](NC(=O)Cc1ccon1)c1nc(C(F)(F)F)cs1
",2.9599,0.911057091311,3.316657566683093
"COc1ccc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc12
",5.01882,0.542096825789,1.972353159253565
"Cc1ccc(-n2nnnc2SCCC(=O)N2CCC[C@@H]2C)c(C)c1
",2.77224,0.775333520714,2.773777956357341
"COc1ccccc1-c1ccc([C@H](C)NC[C@@H]2CN(C3CC3)CCO2)cc1
",3.876,0.7803383411220001,2.902425805651045
"O=C(Nc1cc(-c2ccco2)ccc1F)c1ccc(Cn2cccn2)cc1
",4.5828,0.540860840517,2.1095286882255597
"Cc1cc(C(=O)N2CCOc3ccccc32)on1
",2.02222,0.77347893698,2.2445432366428038
"Cc1ccc(C(=O)OCC(=O)Nc2c(C)nn(C)c2C)c(O)c1C
",2.15488,0.8403283112600001,2.2251818424515566
"c1ccn(NC[C@@H]2CCOC2)c1
",1.0681,0.7363066383779999,3.5102638630964265
"Cc1ncccc1CN(C)[C@@H]1CC[NH+](Cc2ccccc2)C[C@@H]1C
",2.3153200000000003,0.912246667513,4.2750576749257245
"O=C(COc1ccc(Br)cc1Br)Oc1ccccc1[N+](=O)[O-]
",4.1042,0.296878174643,2.058017682533542
"O=C(NC[C@H]1CCCO1)c1nc(Cn2cnc3ccccc3c2=O)no1
",0.7366,0.730222370457,2.882346123136056
"O=C([O-])CC1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
",1.1601,0.930621015725,2.5721997742783245
"Cc1ccc(-n2nc(C)cc2NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
",2.54096,0.558400511124,2.4382448740790466
"Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)c1
",3.911880000000001,0.892974288361,2.3981890897046974
"Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCC(C(=O)N(C)C)CC2)c1
",1.44012,0.906778955912,2.481857248272471
"Cc1cc(C)n(CCCNC(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)n1
",0.28444,0.742310141577,3.776907154635502
"COc1ccc(NC(=O)C[C@H](c2ccccc2)n2cccc2)c(OC)c1
",4.1235,0.670667555732,2.53866979115225
"Cc1c(Br)cccc1C[NH+]1CC[C@@H](C)[C@H](O)C1
",1.54312,0.858554902295,4.798615767869126
"CCn1c(=O)n(CC)c2cc(C(=O)[O-])ccc21
",0.2063,0.779439753033,2.6724685885295187
"Cn1ccs/c1=N\C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
",2.9506,0.532962923582,2.723179995921088
"COc1ncc(C(=O)Nc2cnc3n2CCCC3)cn1
",1.2703,0.920864409985,2.654706511571808
"COCCNC(=O)c1cnn(-c2ccccc2)n1
",0.6435,0.8004253562010001,2.087618384571797
"Cc1sc(C(N)=O)cc1NC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",2.88352,0.850540292985,2.8773811727676435
"Cc1ncccc1C(=O)N(C)[C@H]1CC[NH+](Cc2ccccc2)C[C@@H]1C
",1.95552,0.930455702775,4.21739345602186
"CCc1nnc(NC(=O)C2CCN(Cc3nc4ccc(C)cc4[nH]3)CC2)s1
",3.13592,0.6961956585250001,2.3698555476368366
"C=CCOc1ccc(CN(C)C(=O)c2nc[nH]n2)cc1
",1.6417,0.818330174966,2.7650631638124903
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cn(C2C[NH2+]C2)nn1
",-1.8778,0.7214540561380001,4.1993902914233185
"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O
",3.1771,0.698517654558,2.776300730565712
"C[C@H](NC(=O)NNC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
",3.3234,0.727429797006,2.3933337770072796
"CC(C)Oc1ccccc1C(=O)N1CCn2c(nnc2-c2ccccc2)C1
",3.3883,0.699776642514,2.1796661985244103
"O=C(Nc1cccc2cccnc12)C(=O)N1CCN(c2cc[nH+]cc2)CC1
",1.3362,0.705579450272,3.0142977242528213
"O=C(CNC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F)NC1CC1
",2.9193,0.740472147668,3.0607973806139626
"C[C@H](O)[C@@H](C)SCc1csc(-c2ccc3c(c2)OCO3)n1
",3.5413,0.8903622491680001,3.329394588505547
"COc1ccc2c(c1)=[NH+][C@H](CCNC(=O)Nc1nnc(C)s1)[NH+]=2
",-3.19298,0.477411228184,4.2720764103267586
"NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)cc1
",2.0828,0.639560692381,2.4634974652815256
"CCN1C[C@@H](C(=O)N2CC(Oc3ccccc3F)C2)CC1=O
",1.2837,0.851602101794,2.7278135655588263
"CCN(CC)c1ccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc1
",2.43018,0.808685931573,2.7413937110930298
"O=C(CCC1CCCC1)N1CC[C@@H](c2nc([O-])c3c(n2)C[NH+](C2CCCCC2)CC3)C1
",2.1102,0.785760221107,4.598570664913309
"C[C@@H](Oc1cncc(C(=O)[O-])n1)C(F)(F)F
",0.1697,0.765039806679,3.724875722091866
"CCOC(=O)Cc1cccc(O)c1
",1.4978,0.723728421234,1.6807359038549805
"O=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",3.8109,0.7124603182879999,2.2430488743671493
"O=C(CSc1ccc(F)c(F)c1)Nc1ccc(N2CCOCC2)cc1
",3.5322,0.805190546117,1.9874320054074115
"CCn1nnnc1-c1cccc(NC(=O)C(C)(C)F)c1
",2.0466,0.932179954915,2.4330760751117197
"C[C@@H](CNC(=O)Nc1ccc2oc(=O)ccc2c1)[NH+]1CCC[C@@H](C)C1
",1.6178,0.744304479905,4.235968753963356
"CCOc1ccccc1NC(=O)N[C@@H]1C[C@@H]1C
",2.6152,0.838457334807,2.5303176153803832
"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(Br)c1
",2.4461,0.360568183272,2.1222004274113733
"C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc3c(c1)CCC3)C2=O
",2.6145,0.815854242673,3.4466698902027595
"Cc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)s1
",4.57142,0.734426511542,2.0363166973552467
"NC(=O)c1ccc(NC(=O)NCCc2ccccn2)cc1
",1.5447,0.783772897421,1.7854243896629391
"CCS(=O)(=O)N(C)C1CCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)CC1
",3.08562,0.68178716616,2.5697026047012996
"CCCCS(=O)(=O)[C@H]1CCCC(C)(C)[C@@H]1[NH2+]CCC
",2.122,0.7836020828820001,4.479067513407849
"CCCCc1nnc(SCc2ccc(-n3cccn3)cc2)n1N
",2.8125,0.529587599937,2.342567327508851
"COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)c(C)c1
",2.62094,0.839115990393,2.222674308981333
"Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(F)cc3)cc2)c1
",3.33572,0.3544405935230001,1.9742371270113213
"COc1ccc2c(c1)-c1nc(C[NH3+])sc1C2
",1.4648,0.735550116797,3.116288274679436
"Cc1cc(C(=O)NC2C(C)(C)C([NH3+])C2(C)C)ccc1F
",1.90902,0.858537600825,3.0284326592967616
"CC(=O)NCCNC(=O)C(=O)Nc1ccc(I)cc1C
",0.79042,0.411072697774,2.1190568210324643
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)NCC(=O)Nc2cccc(F)c2)C1
",2.1432,0.720485379111,3.415255619773601
"Cc1ccc(OCCNC(=O)c2cnn3c(C)cc(C)nc23)c(C)c1
",2.77178,0.722288001162,2.1980026647480706
"O=C(NC1CCCC1)C1=NN=C2c3ccccc3OC[C@H]12
",1.9127,0.906259981656,3.1478466913515275
"Clc1ccc(C2SCCCS2)c(Cl)c1
",4.8621,0.6797547261589999,2.5851602010767536
"CC(C)[C@H](NC(=O)[C@@H](C)Oc1ccccc1Cl)c1ccccn1
",4.0158,0.837968999851,2.83951054873952
"COC(=O)c1ccnc(N2CCOCC2)c1
",0.7048,0.701513888589,1.9516310840439832
"O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCCCc2ccccc21
",2.9051,0.7073583249,2.1544547202328914
"CN(C(=O)Cc1csc2[n+]1CCCN2)[C@@H]1CCC[NH+](CCCc2ccccc2)C1
",1.5322,0.681300569315,4.733562586427183
"CC[C@@H](C)NC(=O)CC[NH2+][C@H]1CCc2ccc(OC)cc21
",1.5507,0.808056663742,3.836667834920149
"CC(C)c1ccccc1-n1ccnc1SCc1nnsc1Cl
",4.7929,0.592909270277,2.634250829714229
"OCCC[NH+]1CCSC2(CCCCC2)C1
",0.7034,0.7590464770659999,5.327104295607668
"COc1cc(F)c(C[NH+]2CCC[C@@](CC3CC3)(C(=O)[O-])C2)cc1OC
",0.5579999999999999,0.794767997704,4.513929495219921
"N#Cc1ccc(Cn2cnc(NC(=O)N[C@H]3CCCC[C@@H]3CO)n2)cc1
",1.87068,0.762735978373,3.2006699959985787
"Cc1cccc(CN(C)C(=O)[C@H]2CCCC[C@@H]2C[NH3+])n1
",1.3967200000000002,0.912771416948,3.6089617085197614
"CNC(=O)CC1CCN(C(=O)NCCOc2ccc(C)cc2)CC1
",1.93152,0.7861889086130001,2.055670813039791
"C[C@@H](NC(=O)C(=O)NCC1CCN(C(=O)c2ccncc2)CC1)c1ccccc1
",1.9274,0.7627739587000001,2.58223027232937
"CCc1c(C)sc(NC(=O)[C@H]2CCCO2)c1C(=O)Nc1ccccc1OC
",3.99732,0.756612315752,2.7267359153484745
"CCOc1ccc(-c2nc(NC(=O)COc3ccccc3)sc2C)cc1
",4.53472,0.636105337211,1.8822393356175076
"CCc1cccc(CC)c1NC(=O)C[C@@](C)(C(=O)[O-])c1ccccc1
",2.8478,0.837738202244,2.931119524487306
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C3)cc1C
",4.99744,0.30277945847,2.78895915954204
"COC(OC)[C@]1(C)Nc2ccccc2C(=O)N1c1ccccc1C(C)C
",4.2174,0.784542263304,3.2841614065368656
"Cc1nc2ccccc2c(=O)n1-c1nccs1
",2.15062,0.659922332504,2.131352296126272
"CCn1nnnc1SCC(=O)/C(C#N)=C1\Sc2ccccc2N1C
",2.33148,0.457666601035,2.8556201343067613
"CCC(=O)Nc1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
",4.38744,0.453468514307,2.2005059213521925
"CCCCCC[C@@H](C)Nc1nc2ccc(C)cn2n1
",3.80852,0.74617482158,2.8846494503413123
"COc1ccc(C)cc1NC(=O)C(=O)NCCCN1CCOCC1
",0.78062,0.602983243785,1.9970812202796107
"Fc1cccnc1N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
",2.7759,0.689751466182,2.7072408595984894
"C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
",2.9698,0.472677808377,2.646949517450654
"CC(C)N[C@]1(C#N)CCC[C@H]1CCN1C[C@H](C)OC[C@H]1C
",2.54618,0.844482217419,4.428754873120238
"COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1
",3.02102,0.741494612543,2.576754119412879
"Cn1nc(CC(=O)NCC2CCOCC2)c2ccccc2c1=O
",1.0188,0.926776250112,2.264399213533274
"Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)NCc2ccc(F)cc2F)c1
",3.50676,0.635063994542,2.4194035971496817
"CCCCNC(=O)CN1CC[NH+](Cc2ccccc2)CC1
",0.3034,0.7254865046410001,3.1410352976074534
"COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccccc1F
",3.59692,0.908767734688,1.911760219622451
"CCOC(=O)[C@@H]1CCCN(c2ncnc(Nc3nc(C)c(C)s3)c2[N+](=O)[O-])C1
",2.98124,0.433427113016,3.06865913629208
"[NH3+][C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H]1CSCCO1
",2.2784,0.929790725634,4.017041203760089
"C[C@H](OCCCNC(=O)c1cc(Br)ccc1F)c1ccccc1
",4.4859,0.688128755953,2.4016205953724827
"CS[C@@H]1CCC[C@@H](NC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C1
",2.3667,0.876657040278,3.4039192356693064
"CCOc1ccccc1N1CCN(C(=O)N[C@H](C)CSC)CC1
",2.6684,0.863365858477,2.626034796555915
"CCc1nn(C)c(NCCC[NH+]2C[C@@H](C)C[C@@H](C)C2)c1[N+](=O)[O-]
",1.2535,0.454809824728,4.823890969757606
"C[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCn2c(nn(C)c2=O)C1
",-0.826,0.7760571360609999,3.352925538370915
"Cc1ccc([C@H]2COCCN2C(=O)Cc2cccc(OCC#N)c2)o1
",2.633,0.833459249092,3.0059350763267703
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(S(=O)(=O)C[C@@H]2CCCCO2)C1
",1.0546,0.809255363566,4.669650803304774
"Cc1nc(NC(=O)N[C@H]2CCOC2)ccc1Br
",2.06292,0.882460028097,2.881544652759916
"CC(C)c1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1
",2.0271,0.8610912011799998,2.387382496911276
"COc1ccc(C(=O)NCC(C)(C)C[NH+](C)C)c(O)c1
",0.3013,0.7190395455490001,3.1121593367557345
"C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2C)cc1
",1.8548,0.596778207013,3.264502658744353
"CCC1(CC)CC[NH+](C[C@@]2(C[NH2+]C(C)C)CCCOC2)C1
",0.85,0.728352651267,5.478511902716762
"Cn1cnc(C[NH2+]Cc2ccc(-c3ccccc3Cl)o2)n1
",1.9921,0.7880325112309999,3.3689793076957244
"O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)c1ccccc1
",3.3837,0.284807409635,2.279992368848731
"Cc1ccc(C(=O)NCCNC(=O)Cc2cc(C)on2)cc1
",1.38014,0.797926700461,1.9598541264175269
"FC(F)(F)c1cc(Br)ccc1N1CCOCC1
",3.3045,0.7751852680920001,2.0803323756212446
"C[NH+]1CCN(c2cccc(F)c2C[NH3+])c2ccccc21
",0.8655,0.8494136193709999,4.355223724610391
"Cc1ccsc1CN(Cc1nnc(-c2ccc(C)n2C)o1)C1CC1
",3.91804,0.658405015147,2.840790496297709
"CCC(CC)[NH+](Cc1ccnc(N)c1)CC(C)C
",1.8933,0.780748055979,4.350875168810803
"Cc1cccc(-c2cncc([C@H]3CCCN(C(=O)c4cccnc4)C3)n2)c1
",3.86682,0.69025333036,2.7695199772559214
"CC[NH+]1CCN(CCC(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
",-0.6286,0.7063814290870001,4.114792978809452
"CN(Cc1ccc(N2CCCCC2)cc1)C(=O)COc1cccc(N2CCCC2=O)c1
",3.8411,0.66025575096,2.18314216514086
"COc1cccc2cc(-c3nn4c(C(F)(F)Cl)nnc4s3)oc12
",3.8957,0.503769724055,2.884379536287444
"COc1ccc(COC(=O)c2oc3c(c2C)C(=O)CCC3)cc1OC
",3.4812199999999995,0.756143242196,2.2855815658469734
"CN(Cc1ccc(F)cc1F)C(=O)N[C@H](c1ccccc1)c1ccccn1
",4.2908,0.701100109611,2.6160240377523856
"NC(=O)NC(=O)COC(=O)c1ccccc1Br
",0.8008,0.8198133696100001,1.8557622340144704
"O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
",2.4001,0.5940252725140001,2.0646063612307106
"O=C(c1ccc(Br)cc1F)c1ccccc1C[N+]1=CCCC1
",4.1963,0.567247013317,2.8763497308131303
"CCc1nn(C)cc1CNc1cc(C(=O)N(C)C)ccc1C
",2.60482,0.92057605314,2.3638825879559864
"COc1ccc(N(N=O)c2ccc(OC)cc2)cc1
",3.5233,0.593785903516,2.0335463794219533
"COc1ccc(OC)c(NC(=O)C[C@@H](c2cccc(C)c2)n2cccc2)c1
",4.43192,0.645604768756,2.6415531086814568
"CC1(C)CCC[NH+]1[C@H]1CCC[C@H]([NH3+])C1
",-0.0032,0.611418317428,6.089142348832631
"O=C(Nc1ccccc1F)N(Cc1ccsc1)Cc1ccco1
",4.7145,0.703291716224,2.1736649164870383
"CC1=C[C@H](NC(=O)CS[C@H]2Nc3nccnc3C(=O)N2CCC2=c3ccccc3=[NH+]C2)N=N1
",-0.8722,0.51353845938,5.1069512442407285
"C[NH2+]Cc1nc2nc(N)ccc2[nH]1
",-0.7667,0.590141051923,3.8391482739173513
"C[C@H]1COCCN1CC(=O)N1c2ccccc2NC(=O)C12CCCC2
",2.0052,0.8967438892030001,3.546816993399976
"O=C([O-])CSC(=S)Nc1ccccn1
",0.2615,0.765188563328,3.068023780958411
"COc1ccccc1OCCCC(=O)Nc1ccc(Cl)cc1C
",4.45472,0.728249380997,1.6687042700152528
"N#Cc1cccc(NC(=O)c2cc3c(s2)CCCC3)c1
",3.75088,0.8851016037270001,2.0900006760280423
"CC(=O)N[C@@H](C(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1)C1CCCC1
",3.0146,0.8639312041399999,3.0330568304688725
"COC1CC[NH+](CCNC(=O)c2csc(-c3cccs3)n2)CC1
",1.2951,0.833219193724,3.641834606498517
"O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)c1ccco1
",4.7684,0.362586269947,2.3587574894636614
"Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=S)NC3=O)cc2)c1
",3.50132,0.596302606571,2.161316599650771
"Cc1cccc(Nc2cncc([C@@H]3CCCN(C(=O)CO)C3)n2)n1
",1.62192,0.894236025105,3.0953479150431558
"CC[NH+]1CCC[C@@H]1CNC(=O)N[C@@H](C)c1nc(C(C)(C)C)no1
",0.7945,0.7599015447349999,4.727976684043321
"CNC(=O)CC1CCN(c2cc3ccccc3c(Cl)n2)CC1
",3.2407,0.86988137607,2.29342006048346
"Cn1cc(NC(=O)c2ncoc2-c2cccs2)c(-c2ccccc2)n1
",4.0559,0.580348258471,2.512770098136599
"COc1ccc(C)cc1C[S@](=O)[C@@H](C)c1ccccc1
",4.01352,0.800978422128,2.9405930272010803
"Cn1cc[nH+]c1N1CCN(CCCF)CC1
",0.3208,0.757074807844,3.70948459574967
"CCOCCCN1C(=O)[C@H]2CCCCN2C(=O)[C@@H]1C
",1.0248,0.709356154717,3.144526849188608
"Cc1ccc([C@H](CO)Cc2ccncc2Cl)cc1
",3.36202,0.898193840535,2.5863700806216805
"O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
",5.1824,0.382147495391,2.6590950753609435
"CN1C(=O)COc2ccc(NC(=O)NCC3CCC(C)(C)CC3)cc21
",3.3797,0.865024236362,2.4902890383744456
"CSCC[NH+](C)Cc1nc(C)c(C)o1
",0.66914,0.796886427665,4.6321192841418615
"CCC(CC)(CNC(=O)[C@H]1CC(=O)N(C)C1)c1ccccc1
",2.3389,0.8776280332999999,2.8947641330241467
"CC(=O)N[C@@H](Cc1c(OCC(C)C)ccc2ccccc12)C(=O)[O-]
",1.6717,0.845338222426,2.9474400707135717
"CCC(CC)N(CC(C)C)C(=O)c1ccc(N)cc1F
",3.6947,0.785355129038,2.3943799463348334
"Cc1ccc(-c2ocnc2C(=O)Nc2cc(Cl)c(Cl)cn2)cc1
",4.60412,0.7176664103460001,2.3961620214945434
"C#CCN1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1
",2.5254,0.868064856093,2.6848023896445774
"C[C@H](C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1cccs1
",3.6078,0.848538396668,2.890276280424601
"Cc1cc(S(=O)(=O)NCC(C)(C)CCO)sc1C
",2.0518400000000003,0.846626642041,2.8092147713274294
"COC(=O)c1cc2n(n1)CCCN(C(=O)C[C@@H]1CN(C(C)C)CCO1)C2
",0.9013,0.750311300089,3.2123738670215856
"CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cccnc1
",2.25272,0.634468909329,3.0662506556406357
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NC[C@@H]1C[C@@]13CCc1ccccc13)CC2
",2.1301,0.8457371395379999,5.986891554616394
"Cc1c(C(=O)OCc2cccc(Cl)c2)oc2ccccc12
",4.75162,0.626205691107,1.8784474665860171
"O=C(c1cnc2n(c1=O)CCS2)N1CCO[C@@H]2CCC[C@@H]21
",0.7425,0.7283578259360001,3.5578770853529638
"COc1ccc(-c2nnc(CN(c3ccc(F)cc3)C(C)C)o2)cc1
",4.2993,0.641389375908,2.16915806174544
"OCCN1CNC2=N[C@@H](c3ccc(Cl)cc3F)n3c(nc4ccccc43)N2C1
",2.3642,0.706658191646,3.6178969403683463
"CC[C@@H](C)NC(=O)c1cccc(NCC(=O)N2CCCCCC2)c1
",3.0294,0.832866192818,2.3677394948188795
"O=C(CC1CCCC1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
",3.5585,0.7526685817309999,2.2972521505863224
"C[C@@H](CNC(=O)Cn1cnc([N+](=O)[O-])n1)N(C)c1ccccc1
",0.8274,0.6079321803369999,2.995640199662425
"CSc1ccc(CNC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1
",4.2313,0.599805382241,2.3561555808618824
"CCC[C@H](C)NC(=O)[C@H](C)Nc1ccc(N2CCCC2)c(F)c1
",3.5311,0.7884869273209999,2.795629058354905
"CCc1ccc([C@H](O)c2ccc(Cl)cc2F)o1
",3.7162,0.880196830051,2.7913444481772647
"Brc1ccc(C[NH+]2CCCC2)s1
",1.6893,0.817297623572,4.517672110858387
"CNC(=O)c1cccc(N2C[C@@H](C)O[C@H](C)C2)n1
",1.0548,0.8626375163519999,2.988731009449909
"CC[C@H](NC(=O)N1CCC(=Cc2ccccc2)CC1)C(=O)N1CCOCC1
",2.5128,0.883436292909,2.8455177901538318
"O=C1S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1
",5.2754,0.295744310386,2.414899191109232
"C[NH2+][C@H](C)c1cc(F)ccc1Oc1cc(C)ccc1Cl
",3.83402,0.8824206403579999,3.2387195656114955
"Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nccs2)n1
",2.99112,0.6806020783419999,2.44756934987514
"CC[C@@H]([NH2+]Cc1cc2ccccc2[nH]c1=O)c1ccc(OC)cc1
",2.7514,0.728725339528,3.3123432327689084
"Cc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)C[C@H]3C=CS(=O)(=O)C3)cc12
",3.84702,0.647079739073,3.1460030768683525
"COC[C@H]1CCC[C@H]1Nc1ncnc2c1CCN(C(=O)C=C(C)C)CC2
",2.597,0.817485132368,3.5770797090962905
"CS(=O)(=O)CC1(CC(=O)NCc2cccc(CO)c2)CC1
",1.01,0.798056053716,2.449600705452413
"CN1CCN(C(=O)[C@H]2CCC[NH+](C3CCN(C(=O)c4ccccn4)CC3)C2)CC1
",-0.2449,0.786349414306,4.0106701753088885
"CCOc1ccccc1CN(C[C@H]1CCCO1)C(=O)Nc1cccc(Cl)c1
",4.9518,0.6985136497490001,2.5332781451834148
"Cn1cc(C(=O)Nc2cc(Cl)c(Cl)cn2)c(C(C)(C)C)n1
",3.6717,0.890635852436,2.5759812577948065
"O=S(=O)(NCC[C@@H](O)c1ccccc1)c1ccc2ccccc2c1
",3.2418,0.711680050313,2.323434871564896
"c1ccc(CN2CCO[C@@H](c3nc(-c4c[nH]c5ccccc45)cs3)C2)cc1
",4.8649,0.529434499482,2.7639298874582336
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)COc1ccccc1C#N
",1.78508,0.842619965195,2.8850906227040185
"Cc1cccc([S@](=O)Cc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)o2)c1
",2.67232,0.646026934315,3.752878432001024
"CCCCc1n[nH]c(SCC(=O)Nc2ncccn2)n1
",1.6681,0.759664987174,2.5895555831898456
"C[C@@H]1CC(C(=O)NCCNc2nc3ccccc3s2)C[C@@H](C)O1
",3.028,0.816687399103,3.1042440277604992
"COC(=O)[C@H](N)[C@@H]1CCOC2(CCSCC2)C1
",1.1791,0.7639041442669999,4.497529851602524
"CC[NH+](CC)CCn1/c(=N/C(=O)[C@H]2CCO[C@@H]2C)[nH]c2ccccc21
",0.7464,0.825069702025,4.759442095907659
"COC(=O)CCN(C)C(=O)c1ccc([N+](=O)[O-])cc1
",1.2299,0.459380826719,1.9186914774611683
"CCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21
",3.28882,0.475441097976,2.7267265152734854
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1cc(C#N)ccc1Cl
",4.2623,0.8830492316799999,2.7866954666993413
"CC(C)N(C)C(=O)CCc1nnc(-c2ccsc2)o1
",2.5975,0.841496956007,2.495112804192152
"COc1ccccc1-c1ccc(N[C@@H](C)Cn2nc(C)cc2C)[nH+]n1
",2.88524,0.744422309621,3.630996560617129
"CCC[C@H]1C[C@H]1NC(=O)[C@@H](C)O[C@@H]1CCC[C@H](C)C1
",3.275,0.7883722297460001,3.811563737234237
"CCc1nc(COc2ccc(C[C@@H]([NH3+])CC)nc2)cs1
",2.2425,0.8530484264779999,3.500233441209581
"CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@@H]2CC(=O)Nc1cccc(F)c1
",4.427,0.622673788086,3.0728126453486513
"CC(C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1
",3.4062,0.757369136603,2.812330858497001
"C[C@@H](NS(=O)(=O)N(C)C)c1cccc(N2CCCC2)c1
",1.7438,0.907352628065,2.607903901275831
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(OC)cc2F)cc1
",2.6948,0.849105992453,2.6510069888466146
"COc1ccc(CNC(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1
",3.3837,0.7914585799339999,1.6026470573836846
"Cc1ccc(C[NH2+]Cc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)s1
",2.92932,0.864361322221,3.78373246771557
"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1
",3.50294,0.8008368813369999,2.7767983601164765
"CC[NH+]1CCC[C@H]1CNC(=O)NCc1ncc(C)c(OC)c1C
",0.57344,0.7313825965549999,4.36613554873952
"O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@H](O)c1ccco1
",3.4488,0.6889702069149999,2.749790055511385
"O=[N+]([O-])c1ccc(CN2CCC[C@@H]([NH+]3CCCC3)CC2)cc1O
",1.3336,0.6557151254510001,3.9997750117253603
"C[N+]1(C)CCC(CC(=O)N2CCOCC2)CC1
",0.7217,0.678311288281,2.7581425433790177
"COc1cccc(-c2nnn(CC(=O)NC3CCCC3)n2)c1
",1.4075,0.912017904004,2.0910464341098347
"CC(=O)NC(=S)Nc1ccc(C)cc1Br
",2.59042,0.778038343924,2.0199731188039163
"CCCc1cc(NC(=O)NCCc2c[nH]c3cccc(C)c23)n(C)n1
",3.52652,0.627653393797,2.5209790801636416
"COc1ccc(C(=O)OCc2nnc(C)o2)cc1[N+](=O)[O-]
",1.65182,0.467467886014,2.1942778379388024
"CN(C)c1ccc(Cl)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
",4.2886,0.771171368671,2.0076400665711347
"C[NH+](C)[C@H](CNC(=O)c1ccc[nH]c1=O)c1ccsc1
",0.052000000000000005,0.749218997366,3.85656034982728
"Cc1ccc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)o2)c(C)c1
",4.19944,0.574960942649,2.2939110753673795
"Cc1cccnc1NC(=O)c1ccccc1Br
",3.4048199999999995,0.902539131959,1.7617473510713246
"O=C(C1CCC1)N1CC(OCc2ccc(Cl)cc2)C1
",2.8675,0.841690501929,1.9444355908394664
"Cc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1
",4.24632,0.696863178502,2.0839446430073547
"CCOC(=O)c1cccnc1SCCc1scnc1C
",3.35802,0.593420361675,2.4343902893185625
"CCC[NH+]1CCC[C@H](N[C@@H](C)c2c(C)noc2C)CC1
",1.78944,0.870134504307,4.883632926241145
"COc1ccc(Cl)cc1NC(=O)c1ccc(-c2cccc(C)c2)nc1
",4.97132,0.6903116486149999,1.8117693293510728
"CC(C)N(C)C(=O)CC1(CS(C)(=O)=O)CC1
",1.0681,0.739742932654,2.880645398425255
"Cc1occc1-c1nnc(SCC(=O)c2ccc(C(C)C)cc2)o1
",4.73642,0.454989203107,2.3135880076099298
"Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccccc1
",3.02314,0.857346546882,2.3143359281244784
"CCCNC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2cc(C)ccc2OC)CC1
",1.15172,0.690050758488,3.5649748680753266
"COc1cc(C(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc(OC)c1OC
",2.3896,0.750045787936,2.14197032233095
"O=C(NCCc1nnc2ccccn12)NCC1CCCC1
",1.7612,0.8864887377299999,2.263980593136885
"CCOC(=O)CC[C@@H](C)NC(=O)N1CCCC1(C)C
",2.3022,0.781093333159,2.928611742950663
"COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ccccc1SC
",3.8519,0.8030444446709999,2.8252524760837585
"N#CCN(CC#N)C(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",-0.24334,0.719044042454,5.802375884320299
"CN(C)C(=O)C1CCN(C(=O)NCCOc2ccc(C(C)(C)C)cc2)CC1
",2.8727,0.7990042308399999,2.1534003901124503
"C[NH+]1CCN(CCCC[NH2+][C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1
",0.3751,0.6961460859890001,6.162658432359399
"CC[NH2+][C@H](C)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",2.4159,0.66387876693,3.83416349891376
"Cc1cc(C(=O)N/N=C2/C(=O)Nc3ccccc32)c(C)s1
",2.45114,0.835846586111,2.5450949894021844
"O=c1c2ccc(Cl)cc2nc(-c2ccccc2Cl)n1O
",3.6076,0.681073902085,2.0891858503364933
"N#Cc1ncn(-c2ccc([N+](=O)[O-])cc2C#N)n1
",0.91886,0.576195692508,2.729141579838068
"Cc1cc(C(=O)NCc2cccnc2)nc(N(C)C)n1
",1.17602,0.914941508506,2.216815245940888
"CCc1ccc([C@@H]2COCCN2C(=O)NCCC(=O)NC(C)C)o1
",1.8396,0.8350591180529999,3.0454724994788367
"C[C@@H]1C[C@@H](NC(=O)c2ncoc2[C@@H]2CCCO2)CN1c1ccccc1
",2.9233,0.917909856909,3.6427163874990263
"COc1ccc(-c2csc3nc(SCC(=O)NCc4ccccc4)nc(N)c23)cc1
",4.3576,0.316594725714,2.229350955815113
"N#CC(C#N)=CNC1CC[NH+](Cc2ccccc2)CC1
",0.75456,0.804782205142,4.0259364850466115
"C[C@H]1CCC[C@H](C[NH+]2CCC[C@@H]2CN2CCOCC2)C1
",1.1922,0.8438646935799999,4.724096687966212
"CC[NH+](C)C[C@@H]1CCN(C(=O)Nc2ccc3c(c2)CCO3)C1
",1.0099,0.884193540258,3.843326413172224
"CCc1ccc(CN(C)C(=O)C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1
",2.43622,0.720181148188,2.3791247310687904
"CCCC1CC[NH+](CC[C@H]2CCC[C@@H]2O)CC1
",1.6325,0.7564033506800001,4.70225927675852
"O=C(CNC(=O)N1CCN(c2ccccc2)CC1)/N=C1/N=N[C@H](C2CC2)S1
",2.3359,0.860998660264,3.471823707313593
"CCOC[C@H]1CCC[NH+](Cc2cnc(C(C)C)s2)C1
",2.0979,0.868783660073,4.7391860654440485
"O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(O)cc2)CC1
",3.1386,0.873673820851,2.0119741399756723
"CC(=O)N1CCc2cc(NC(=O)N3CCC(c4ccccc4)CC3)ccc21
",4.0071,0.845432443723,2.0979614647966027
"N#Cc1cccc([C@@H]2C[NH2+]CC[NH2+]2)c1
",-1.26022,0.600594321601,5.0917420055796025
"Cc1nnc2ccc(NCc3ccnc(-n4ccnc4)c3)nn12
",1.62552,0.6217775493159999,2.6608051575892184
"CC(C)C(=O)N1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
",2.6232,0.7044949048420001,1.9364003811835142
"Cc1ccc2ncc(C(=O)Nc3cncc4ccccc34)n2c1
",3.44322,0.603826484391,2.3328150887028816
"CC(C)(C)[NH+](CCC(=O)[O-])C[C@H]1COc2ccccc21
",-0.014,0.8470956323759999,4.570251798429852
"COCC(=O)NCCC1CC[NH2+]CC1
",-0.8875,0.635456679814,3.6719413549229074
"CCOc1cc(C)c(S(N)(=O)=O)cc1C(C)C
",2.16452,0.901249003118,2.1169473510713246
"Cc1cccc2sc(NC(=O)CSC3=NC(=O)CC(N)=N3)nc12
",1.91992,0.8864626936869999,2.9533525540389216
"Cc1cc(NC(=O)c2cc3cccc(Cl)c3o2)c(C(N)=O)cc1F
",3.88492,0.729606127571,2.2572160207732352
"COC(=O)CN(Cc1nnc(-c2ccccc2)o1)C1CCOCC1
",1.8906,0.7526444837080001,2.367282694099909
"CC[C@H](C)Sc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1
",3.6982,0.587541145622,2.5529072669701165
"Cc1c(C(=O)Nc2ccc3nc(-c4cccc(F)c4)[nH]c3c2)cnn1-c1ccccn1
",4.51042,0.434711589293,2.335614472833166
"C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc3c(c2)OCO3)C1
",0.9637,0.7844754280239999,3.275231956319228
"CC(=O)NC[C@H]1CCC[NH+]([C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)C1
",2.10582,0.7216264203280001,3.912650994193688
"CCS(=O)(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1
",1.466,0.7696696069399999,3.0212998680753267
"COc1ccc(CNC(=O)CNC(=O)c2cc(Cl)ccn2)cc1
",1.7898,0.850298939675,1.8583390629146628
"CCOC(=O)C=C1N[C@]2(C)CCCC[C@@H]2c2ccccc21
",3.6101,0.649211555453,3.4544484346593936
"CSc1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)c1
",3.7977,0.7115536273309999,2.6526909968030576
"CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
",3.9147,0.623825397763,2.1989027630440283
"CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
",4.062119999999998,0.7019531806479999,2.428608304442365
"CNc1ccc2nc(CC[C@@H](CC[NH3+])C(C)C)[nH]c2n1
",1.8364,0.72629281281,3.8809394707064016
"COc1ccc(C)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1
",2.28542,0.7720648004709999,2.070035861692165
"CCOCCC(=O)NCc1cc(C)oc1C
",1.93924,0.756943180628,2.2092271466770037
"Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)C[C@H](c1ccco1)C2
",4.296119999999998,0.519047517269,3.050818163787256
"C[NH+](CCc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)CC1
",0.2292,0.638302516398,3.865767381006701
"CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(C2CC2)nn1-c1ccccc1
",1.7506,0.8007700828290001,2.7762017911522503
"CCc1ccc(S(=O)(=O)N2CCO[C@@H](c3ccccc3)C2)cc1
",3.0112,0.855897358851,2.378012773963123
"Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccco2)cc1
",4.86322,0.23258591784,2.7090796907455577
"CCCCc1[nH]nc2c1[C@]1(C(=O)N(CC)c3ccccc31)C(C#N)=C(N)O2
",2.49118,0.866604046498,3.8213177312071034
"CCOc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1cccc(C)c1
",3.48872,0.6151459165609999,2.5292877740161206
"C[NH+](C)[C@@H](CNC(=O)[C@@H](c1ccccc1F)N1CCOCC1)c1ccco1
",0.794,0.7627024020659999,3.899323823018293
"COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
",2.8382,0.5937618712520001,2.024421481033734
"Cc1ccc(C(F)(F)F)cc1NCC(=O)OC(C)C
",3.37732,0.8395067507330001,2.077608943524517
"C[C@@H]1CCC[C@@H](CC[NH+]2CCN(CC(F)F)CC2)C1
",1.6684,0.808409430895,4.6812322192902025
"O=C(CNC(=O)c1cccc(F)c1)NCc1ccccc1OC(F)F
",2.4733,0.80388891325,1.9455279394733456
"CCN(C(=O)CO/N=C(/N)[C@H]1CCOC1)c1ccccc1C
",1.6732200000000002,0.496604724807,3.1532688598679037
"COc1ccc(C(=O)N(C)C)cc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",0.5237,0.790361623445,4.400238405035881
"CN(C)c1[nH+]cccc1CNC(=O)[C@@H]1CCS(=O)(=O)C1
",-0.3824,0.851569070035,3.988670055121984
"Cc1ccn(-c2cccc(C(=O)N3CCC[C@H]3[C@@H]3CCC[NH+]3C)c2)n1
",1.46242,0.929186188716,4.211165070323052
"CS[C@@H](C)c1cccc(NC(=O)N2CCO[C@@H](c3ccc(F)c(F)c3)C2)c1
",4.9942,0.7633450265880001,3.1845705736360963
"Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCC[NH+]2CC(=O)Nc2ccccc2F)n1
",3.03806,0.548154334703,4.1289602337153
"CC(C)(C)c1nnc2sc(COc3ccccc3)nn12
",3.0623,0.734274757472,2.3720194391161336
"Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)sc1-c1ccc(F)cc1
",3.91752,0.386166925613,2.3998040888763814
"COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3C)nc1-2
",4.50732,0.408661505384,3.166563037525518
"Cc1cnc2n(c1=O)C[C@H](C(=O)N1CCN(c3ncccn3)CC1)CS2
",0.41242,0.721384834976,3.2499522526907123
"Cc1ccc(CN(C)[C@@]2(C[NH3+])CSCC(C)(C)C2)cc1
",2.57062,0.922699724874,3.8214739712059016
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1
",2.8767,0.583315668275,2.7341270950408827
"Cc1ccc(C)c(NC(=O)[C@@H](C)[S@](=O)Cc2nnnn2C2CC2)c1
",1.90074,0.867100142822,3.392957338496963
"CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1
",3.8354,0.7639220162899999,2.863668541891132
"COc1ccc(C[NH+](CC(N)=O)Cc2ccccc2)c(Cl)c1
",1.419,0.8190818226350001,3.4911753114808053
"NC(=O)CN1CC2(CCC1=O)CC[NH+](C[C@H]1CCOC1)CC2
",-1.2043,0.721682634253,4.875278949574925
"CC[C@H](CSC)N(C)C(=O)NOc1ccccc1C(F)(F)F
",3.7822,0.779914629755,3.426901525889688
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSC1=Nc2ccccc2[C@@H]2CC=NN12
",4.27522,0.638425711272,3.2047720754302884
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NN1CCOCC1
",1.4388,0.508137412987,2.8232001463710863
"C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3)cc2C1=O
",3.1186,0.5008782986829999,2.4853966346616154
"N#C/C(=C\Nc1nc2c(s1)CCCC2)C(N)=O
",1.32658,0.630056635532,2.8798675433790173
"Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)sc1C
",3.70414,0.6079010405340001,3.184416770015288
"O=c1[nH]nc(SCc2csc(COc3ccc(Cl)cc3)n2)n1C1CC1
",3.8875,0.595229163851,2.4503858515612578
"CNC(=O)[C@@H]1CCCC[NH+]1C[C@@H]1CSc2ccccc21
",1.0593,0.884804398546,4.713679231659863
"COc1ccc(NC(=O)NCCN2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])c1
",1.8341,0.601612696228,2.946719461775105
"Nc1cn([C@H]2CCOC3(CCSCC3)C2)nn1
",1.4776,0.830034583354,4.511596723679274
"COc1ccc([C@@H](C)[NH2+][C@@H]2CSCC(C)(C)C2)cc1
",2.8513,0.910837388988,4.254518140915748
"CCCCNC(=O)C1(NCc2cccnc2Cl)CCCCC1
",3.4438,0.5841565164370001,2.513325554988956
"C=CCOc1ccccc1/C=C(/C#N)c1ccccn1
",3.71058,0.592124616112,2.330071498309209
"O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2-n2cc(Br)cn2)c[nH]1
",1.7205,0.693103436182,3.821892275861431
"COCC[C@]1(O)CCN(C(=O)c2cnn(C)c2)C[C@H]1C
",0.6697,0.896300564332,3.4604297005277544
"C[C@@H]1CCC[C@@H](C)C1[NH+]1CCO[C@H](CC(=O)[O-])C1
",-0.7652,0.753494103609,5.517203124303325
"COc1ccccc1N1CCN(CC(=O)Nc2ccc(NC(C)=O)cc2)C1=O
",2.5343,0.8018877032230001,2.0249652856558478
"Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccc(C)c(Cl)c2)cc1C
",4.40456,0.508811085277,2.39318557119973
"CC[C@H]1c2cccn2CCN1C(=O)CCc1ccc(=O)[nH]n1
",1.4975,0.938824821238,3.2031055489852367
"CC(C)CN(C)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1
",3.011,0.933484378114,2.354610778890996
"CCn1cc(C(=O)Nc2ccc(C)c(C)c2)c(=O)c2ccc(C)nc21
",3.59396,0.775458511568,2.1290666207920275
"CCSCc1noc(C2(C(=O)OC)CC2)n1
",1.5273,0.736296019005,2.9871292445791013
"O=C(c1cncc(N2CCCn3c[nH+]cc3C2)n1)N1CCCCC1
",1.1286,0.8397332347840001,3.4380321539358465
"O=C([O-])[C@H]1CCC=CCCC1
",0.8728,0.532446858951,3.59359174468557
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)NCC1(C)CCCC1
",2.90164,0.861930986426,3.2669455795975093
"Cc1cnc(NC(=O)CCC(C)C)s1
",2.82622,0.8278316238689999,2.1312036626152158
"CCn1cc(C(=O)NCC2CCN(C(=O)c3cccn(C)c3=O)CC2)c(=O)c2ccc(C)nc21
",1.70572,0.624948368781,2.622254290803584
"CC(C)c1ocnc1C(=O)OC[C@H]1COC(C)(C)O1
",2.1063,0.782607132194,3.4189614818994976
"CCC(C)(C)NC(=O)c1ccc(NCC(=O)OC)cc1Cl
",2.8433,0.7869969527680001,2.1686966424101914
"Cc1csc(=O)n1CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O
",-2.16628,0.6730077334960001,3.6263970650963895
"Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C(=O)N(C)C(C)C)CC2)c(C)c1
",1.79214,0.847168785346,3.7916209120313713
"O=C1CCc2cc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)ccc2N1
",2.3397,0.67087358557,2.238414104848274
"Cc1ncccc1NC(=O)c1ncoc1[C@@H]1CCCO1
",2.48182,0.928334548628,3.1434671421728653
"COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1[N+](=O)[O-]
",4.838,0.336653073781,2.212030231833213
"COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)c2c(O)n[nH]c2C[C@@]1(C)O
",1.9969,0.7327051508419999,3.7140975631642
"O=C(NCc1ccncc1)c1ccc(N2CCOCC2)cc1
",1.8482,0.941696095547,1.812483120500369
"O=C(OC[C@@H]1CCCO1)c1ccccc1F
",2.1615,0.740396361278,2.2851662619867543
"COc1ccc(OC)c(NC(=O)CN2C(=O)[C@H](C)S[C@@H](C)C2=O)c1
",1.5213,0.8166901199609999,2.966099393365173
"CCSc1cnn(-c2ccccc2F)c1N
",2.7056,0.830835329387,2.4306253984252564
"COc1ccc2c(c1)c1c(n2CCC[NH+](C)C)CCCSCC1
",2.4064,0.906018356372,3.4031173953514555
"CCOc1cccc2c1OCC(C(=O)NCC(=O)Nc1cc(C)ccc1OC)=C2
",2.93302,0.744908967628,2.3468510378439262
"O=C(Nc1ccccc1Cl)N1CCc2ccc([N+](=O)[O-])cc2C1
",3.8384,0.6496725702130001,2.031861193092176
"C[C@H]1CN(c2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2F)C[C@@H](C)O1
",3.5608,0.7949358625499999,3.1605827835638878
"COCc1nc2cc(NC(=O)Nc3cccc4ccccc34)ccc2o1
",4.7714,0.532743545806,2.098195076508196
"O=[N+]([O-])c1cccc(Nc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])c1
",3.417,0.6229629727579999,2.3064916516258234
"CC[NH2+][C@@H](Cc1nc2ccccc2s1)[C@@H]1CCC[C@H](C)C1
",3.617,0.875041262299,4.058734755965716
"CC(=O)N[C@H](C)c1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1
",3.23182,0.637523109951,2.229239925825098
"C[NH2+][C@@H](c1ccc(Cl)cn1)c1ccccc1OC
",2.0262,0.921194306789,3.364165555734802
"O=C([O-])c1ccc(CN(CC(F)(F)F)C2CC2)nc1
",0.9718,0.8134527811040001,2.9454217942032503
"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)N3CC[C@](C)(O)C3)ccc21
",1.3725,0.815855236797,3.112080728500682
"COc1ccc(C(=O)C2CCN(C(=O)N[C@@H]3CC=CCC3)CC2)cc1
",3.4082,0.6601967244420001,2.7052523840190776
"Cc1cc(C)c(C(=O)N[C@@H](C)CCc2ccc(OC(C)C)cc2)c(=O)[nH]1
",3.53004,0.778562902958,2.681896590718882
"Cc1c(S(=O)(=O)N2CCCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C
",4.56192,0.592646338538,2.3997211035384267
"COc1cc2[nH]c3c(SCC(=O)Nc4cccc(C)c4C)ncnc3c2cc1OC
",4.4759400000000005,0.336598725286,2.399171589299277
"Cc1cc(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)[nH]n1
",0.70122,0.8686280154539999,3.4842088854807316
"O=C(N[C@H](C(=O)N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1
",3.9221,0.552434170146,4.070060315529797
"O=C(CCn1cnc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1
",2.4715,0.503374911033,3.0353646576765634
"CCc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)s1
",2.4982,0.782056037423,2.670987050452167
"CCn1cc(C(=O)/C=C/c2ccc(OC)c(Cn3cccn3)c2)c(C)n1
",3.36092,0.474982224124,2.5151700300042013
"CCn1nc(C(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)C1CC1
",3.7775,0.816876291865,2.80394804482901
"O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2
",4.228,0.6823584020579999,3.8539382612972255
"OCC1(CSCc2noc(-c3ccc(Cl)cc3)n2)COC1
",2.6321,0.876907190554,2.7176905435090934
"CC(C)[C@H](NC(=O)N1CCCC1)C(N)=[NH2+]
",-1.0673,0.433334578701,3.249442343569429
"CC(C)(C)Oc1ccc(NC(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)cc1
",1.6328,0.8633811498980001,3.81407996163042
"Cc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)c1cccc(Cl)c1
",3.60342,0.821233595934,2.3329593274096747
"NNc1nc(-c2cc(Cl)cs2)nc2c1CCC2
",2.6328,0.645771177449,2.871706142280116
"Cc1cccc(CC[NH2+][C@@H]2CCOC3(CCCCC3)C2)c1
",2.98282,0.896318835335,4.206020233734907
"C[C@H](SC1CCCCC1)C(=O)N(C)CC(=O)NC1CC1
",2.1778,0.820045335217,2.9218289362408663
"CC(=O)NCC(=O)N1CCC[C@H](C(=O)c2ccc(C(C)(C)C)cc2)C1
",2.5415,0.852218024502,2.557815619313196
"c1cn2ccc(C3CC3)nc2n1
",1.6067,0.637879382163,2.7433863965726726
"Cc1cc(Cl)ccc1OCCCNC(=O)N1CCN(c2nccs2)CC1
",3.40562,0.747357151289,2.226746412540584
"CCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",3.5881,0.541179441969,2.8965796353687754
"CCCn1nc(C)c(C[NH+](C)[C@@H]2CCC[C@@H]2SC)c1C
",2.20874,0.8717786611299999,4.680593825342042
"Cc1cccc(CCNC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
",2.85732,0.910533148882,2.8507784667615197
"C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(N2CCCCC2)cc1C(N)=O
",2.1258,0.707754762827,2.7241552114924388
"CCOc1cccc(C(=O)N[C@H]2CC[NH+](CCN3CCOCC3)C2)c1
",-0.1955,0.740425066814,3.8523030050930136
"CCN1CCO[C@H](c2noc(C[C@H]([NH3+])C(C)C)n2)C1
",0.2718,0.8496031880239999,4.09698025992881
"O=C(c1cccnc1)N1CCN(CC2=c3ccccc3=[NH+]C2)CC1
",-1.5959,0.7857968975220001,3.0674486219748522
"N#CCOc1cccc(CC(=O)Nc2cc(C(N)=O)ccc2Cl)c1
",2.52248,0.838849912659,2.0237129417626925
"C[C@H](Sc1nc2ncccc2o1)C(=O)Nc1ccc(F)cc1
",3.4812,0.7297346691779999,2.603887966567654
"CC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccccc1
",4.0516,0.8859672162369999,2.828897665428625
"CC(C)CNC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1
",1.2223,0.796003271743,3.447029328936392
"CCOC(=O)c1ccc(N[C@@H]2CCCN(c3ncccn3)C2)nc1
",2.1292,0.8457296699619999,2.6983066441401458
"C[C@H](Cc1cccs1)C(=O)N1CCC[C@@H]1c1n[nH]cc1-c1ccnc(N(C)C)n1
",3.5365,0.656743908949,3.8071857320413134
"Cc1noc(C)c1CCC(=O)Nc1cccc[n+]1Cc1ccccc1
",3.19854,0.6928862290100001,2.5707358515612584
"CCOc1ccc(C(=O)NCc2nn(C)c3ccccc23)cc1
",2.902,0.781657877536,1.8941530596871203
"CCc1nc(C)c([C@H](C)N[C@@H](C)[C@H](O)c2ccc(Cl)cc2)s1
",4.44002,0.782790945651,3.417877191333167
"O=C(CCn1nnc2ccccc21)N1[C@H]2CC[C@@H]1CC[NH2+]C2
",0.1481,0.899856908651,4.674230973806886
"CN(CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1)C(=O)C1CCC1
",0.8712,0.489475589158,3.5161764942386977
"COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Cl)c1OC
",3.8763,0.6235814523100001,3.0832326692684093
"COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1
",2.8528,0.426405754417,3.108406112422694
"CSc1ccccc1Oc1cncc(C[NH2+]CC(C)C)n1
",2.7102,0.795468002457,3.4100190050475545
"NC(=O)C[NH+]1CCC(NC(=O)c2c[nH]nc2-c2ccc(F)cc2)CC1
",-0.5218,0.608650035392,3.7197634788635336
"C[C@@H]1CCC[C@H](NC(=O)N(C)Cc2nc(C(F)(F)F)cs2)C1
",3.882,0.8813591389319999,3.3284027867985966
"O=C(Cc1ccc(O)cc1Cl)Nc1ccc(CN2CCOCC2)cn1
",2.454,0.8548667846089999,2.18392431309972
"Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)NCCC1=CCCCC1
",4.86382,0.6753188428329999,2.5290993130997195
"CCCCCC1CCC(C(=O)NN)CC1
",2.363,0.31825389488600003,2.081345206716005
"CC[NH+]1CCN([C@@H]2CC[C@@](CO)([NH2+]C3CC3)C2)CC1
",-1.7838,0.58638932242,5.8251706808286645
"CC[C@@](O)(Cc1nc2ccccc2n1C)c1ccccc1
",3.4136,0.7788788353820001,2.6759628451976827
"CCc1n[n-]c([S@@](=O)CC(=O)N[C@H](C)C(C)C)n1
",0.2645,0.821177741767,4.60886024021914
"CCCCCN[C@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1ccc(F)cc1
",0.0524,0.674880792151,3.864423837952186
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl
",3.71892,0.479262025379,3.0596151078252003
"Cc1nc(NCCCc2nnc(N)s2)c2nc(C)oc2n1
",1.71304,0.6897063904140001,2.966810543509093
"Cc1cc(C(=O)N[C@@H](C)C(=O)[O-])cc(C)c1OC(F)F
",0.77304,0.881370960362,3.084718866310796
"CC1(C)C(C[NH2+]Cc2cc(C#N)ccc2F)C1(C)C
",2.44298,0.887972995766,3.593206174293747
"COc1ccc(C[C@H](C)C[NH+](C)[C@@H](C)C(=O)N(C)C)cc1
",0.8652,0.821697143782,3.946264872160996
"CC(C)(CCC#N)CNc1cccc(NC(=O)c2ccoc2)c1
",4.27378,0.767286814194,2.538332199009337
"C[C@@H]1CCC[C@H](N(C)C(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)C1
",4.3922,0.709093400719,3.6928952053832567
"COc1ccc([C@H](CNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)N2CCOCC2)cc1
",1.9664,0.738099182985,3.023608502137828
"Cc1cc(S(=O)(=O)NC2CC[NH2+]CC2)sc1Br
",0.8231200000000001,0.8696647657009999,3.9753140450156783
"Cc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)n2)n1
",3.51264,0.498889572959,2.8628176450988967
"O=C1CN(C(=O)CN(CCCO)c2ccccc2)c2ccccc2N1
",1.8607,0.8480121463879999,2.3133550823304887
"COC(=O)c1ccc2c(=O)nc(CN3CCc4sccc4[C@H]3c3cccs3)[nH]c2c1
",3.9804,0.47193487363,3.0599484564426955
"Cc1cc(F)ccc1CCNC(=O)c1ccccc1C#N
",2.9783,0.927645591632,1.9427567886199155
"COCCCN1C(=O)c2cccc(N3CC[NH+](Cc4ccc5c(c4)Cc4ccccc4-5)CC3)c2C1=O
",2.7954,0.323208004671,3.3394955710017644
"C[C@H](CCC1CCCC1)NC(=O)Nc1ccc(CN2CCCC2=O)cc1
",4.2894,0.7331714559020001,2.5977947142291717
"C[C@@](O)(CNC(=O)c1cc(C2CC2)on1)c1ccc(F)cc1
",2.3286,0.889846126654,2.899900829114942
"CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NC1=CC2=CC=N[C@@H]2C=C1
",2.9843,0.853266854233,4.286807228551864
"CC(C)Cc1nc(CN2CCc3onc(-c4ccc(Cl)cc4)c3C2)no1
",4.1348,0.644569689639,2.6122270279251993
"CC[NH+](CC)CCC/N=C(/C)C1=C([O-])c2ccccc2C1=O
",0.73,0.606242702424,4.031217178119923
"CS(=O)(=O)c1ccccc1-n1cc(NC(=O)NCc2ccc(Cl)cc2)cn1
",3.2509,0.67114483338,2.191361994226685
"Cc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)c(C)n1-c1cccc(Cl)c1Cl
",5.17781,0.659400338681,3.0772404233764825
"COc1cccc([C@H](CO)NC(=O)CCc2ccncc2)c1
",1.8726,0.82390849345,2.415490164369851
"CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12
",3.39684,0.6624517055129999,2.0413025283588304
"Cc1ccc(S(=O)(=O)/N=C(\[O-])N[C@@H]2CCCC[C@@H]2C)cc1
",1.5683200000000002,0.684679558135,3.341009920070535
"C#CCC[C@@H]([NH2+]CC)[C@H]1CN(CCC)CCO1
",0.4625,0.667727215219,4.547611396067781
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1cncn1
",1.45614,0.751887922307,2.212676282250888
"CC(C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C1CCOCC1
",1.4133,0.781636679619,3.328384914450789
"COc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(OC)c1
",3.2759,0.6804876708200001,1.9996537724889087
"C[NH2+][C@H](CC[C@H]1CCC[C@H](S(C)(=O)=O)C1)C1CC1
",1.3418,0.8032384028309999,4.5452799665747445
"Cc1nn(C)c2c1nc(N)n2-c1ccc(Br)cc1Cl
",3.06552,0.7315983598829999,2.751993322222741
"CCCCCC(C)(C)C(=O)N1CCC2(CC1)OCCO2
",2.9584,0.7212723541439999,3.0796452399371703
"CN(CC1=C[C@H](c2cccs2)N=N1)Cc1cnc(N)nc1
",2.6431,0.91702372501,3.7858854050967987
"CNC(=O)Cn1ccc2ccc(NC(=O)CO[C@@H]3CCC[C@H](C)C3)cc21
",2.9211,0.827604494874,3.1059867777033596
"Cc1ccc(CN2C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1
",2.60052,0.5445641443370001,2.598599956339939
"COc1cc(OC)c(NC(=O)Nc2ccc(OCc3cc(=O)n4ccccc4n3)cc2)cc1Cl
",4.5881,0.38313902661,2.3178527815586207
"CC[NH2+]C[C@]1(c2cc(C)cc(C)c2)CCC[C@H]1C
",2.94454,0.833292790592,4.208773778680678
"COC(=O)COc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1I
",4.0919,0.329998649368,2.622212399084985
"CCc1ccc(C[C@H](O)C[NH+](C)C)cc1
",0.2969,0.7311168255089999,3.510024932687629
"CCOC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
",2.7069,0.812167944355,3.1905785118931758
"O=C(CSc1ccccc1Cl)N1CCN(C[C@@H]2CCCO2)CC1
",2.7553,0.7569708289720001,2.558569594754271
"C[C@@H]1C[C@@H](C)CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)n2)C1
",1.3544,0.555114708869,4.2355100562911625
"CN(C)S(=O)(=O)c1c[nH]c(C(=O)NCC(F)(F)F)c1
",0.5571,0.8683655071899999,2.4978555369311106
"COc1cc(C(=O)N[C@H](C)CCCO)cc(OC)c1Br
",2.3571,0.796146556396,2.555226558618488
"CC(C)c1nnc(N2CCC(Oc3ccnc(C(N)=O)c3)CC2)s1
",2.2032,0.893471534305,2.6320027134922803
"C[C@H]1CCC[C@@H](C)N1C(=O)C[NH2+]CCC[NH+](C)C
",-1.1261,0.6121255273439999,5.2178131444577565
"C[C@@H]1CCC[C@H](NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)[C@@H]1C
",4.1275,0.837563926094,3.2240372263360535
"COCC(=O)C1(C(=O)OC)CC=CC1
",0.7113,0.385627433814,3.1600822051253363
"C[NH+](C)[C@@H](CNC(=O)c1ccnc(C2CC2)n1)C1CCCCC1
",1.1772,0.8384221499,3.777146512532246
"Cc1n[nH]c(C(=O)N2CCC(CCC(=O)[O-])CC2)n1
",-0.50458,0.821238307067,3.185693645991861
"Cc1nc2ccc(N(C)C(=O)c3cccc(C(=O)N(C)C)c3)cc2s1
",3.58312,0.7052153700980001,2.232565617447545
"CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Cl)c1OC(C)=O
",5.3153,0.335426131061,2.5249476138289197
"O=C(C[NH+]1CCC(c2nnc(C(F)(F)F)o2)CC1)NC[C@@H]1CCCO1
",0.1459,0.798433138379,4.288051165167507
"C[C@H](c1ccccn1)[C@@H](Br)c1ccncc1
",3.7163,0.7764972437950001,3.1021585069668607
"CCn1c([C@@H](C)[NH2+]CC2([C@H](O)c3ccccc3)CC2)nc2ccccc21
",3.1944,0.6773019079800001,3.7918354263520087
"COc1ccc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)cc1OC
",0.7784,0.8827339454269999,2.943837771529422
"CC[C@@H](C)NC(=O)c1cccc(-c2ccc(N3CCOCC3)[nH+]c2)c1
",2.5326,0.908405154032,3.3989119994036923
"O=c1oc2c(Cl)cc(Cl)cc2cc1C1[NH+]=c2ccccc2=[NH+]1
",-0.7874,0.60027192921,3.973538741802141
"Cc1ncn(CC(=O)Nc2ccccc2F)c(=O)c1C
",1.63794,0.933617677973,1.992937054132696
"C=C(C)CN1CCN(C(=O)N(CC)CC)CC1
",1.6419,0.703258143134,2.2652020333455716
"CCOc1ccc(-c2nc(C)c(C(=O)Nc3cc(C)ccc3O)s2)cc1
",4.78354,0.607682991097,2.033582703373039
"CCc1c(C)[nH]c(=S)c(C(N)=O)c1C
",2.02233,0.737197782108,2.8067190472305987
"CCOC(=O)[C@@]1(N)CC[C@@H](OCC2CCOCC2)C1
",1.2427,0.770857160349,3.543439911597896
"Cc1ccc(C(C)C)c(OCC(=O)Nn2c(=O)[nH]c3ccccc3c2=O)c1
",2.2707200000000003,0.724877309868,2.3324705772226366
"Cc1ccc(C(=O)NO[C@H]2CCCCO2)c(O)c1
",1.88862,0.80991212303,2.7803248317529032
"CCc1cc2c(=O)n(CC(=O)N3CCc4ccc([N+](=O)[O-])cc43)cnc2s1
",2.5179,0.507674326928,2.573074949692272
"COC[C@H](C)Nc1cc(C(C)C)nc(C(C)C)n1
",3.1702,0.8312854156199999,3.0131088815266587
"O=C(Cn1nnc(-c2ccccc2)n1)OCc1cc2ccccc2o1
",2.8297,0.518361635872,2.2353171405425467
"CCS(=O)(=O)c1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1
",2.4059,0.595787018536,1.975468627480991
"Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3Cl)n2C)n(C)c1=O
",2.5698,0.6491245784499999,2.3831937507355807
"Nc1ccc2nc(NC[C@H]3CCCC[C@@H]3O)oc2c1
",2.373,0.739120248352,3.231594457052441
"O=C(OCC(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",-0.2769,0.650604231615,2.120849438361498
"Fc1cccc(C[C@H]2CCCN2C(=S)NCc2cccs2)c1
",3.9688,0.82249183648,2.7372014281061148
"CC(C)(CNC(=O)c1ccccc1-n1cnnn1)N1CCOCC1
",0.5029,0.8766614592659999,2.486808054826138
"CCOc1ccc2c(c1)CN(C(=O)C[C@H]1CCCO1)CC2
",2.5391,0.8532636428720001,2.6113184441888557
"COC(=O)c1ccc(N2CCN(C(=O)CC[NH+]3CCC[C@H](C)C3)CC2)cc1
",0.8267,0.7883184716060001,3.790234112728584
"O=C(NCc1ccccc1F)[C@H]1Oc2ccccc2NC1=O
",1.8416,0.8556945561499999,2.6986330215127095
"Cn1cnc(C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1
",1.8396,0.385134559826,3.1777055808618853
"CS(=O)(=O)N1CCC(c2nn(Cc3c(F)cccc3Cl)c(=O)n2-c2cccs2)CC1
",3.0753,0.56693506322,2.782882274496432
"O=C(N[C@H]1CC[NH2+]C1)[C@@H]1CCCO[C@@H]1c1ccccc1
",0.6062,0.86472925203,4.209296904635631
"COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)c(Cl)c1
",4.7913,0.646482054759,1.8908615665318247
"CCC1CCC(N(C)C(=O)c2nc(C(C)(C)C)n[nH]2)CC1
",3.143,0.917964521046,2.8137351184078785
"Cc1cc(C(=O)NCCc2cccnc2)c2nc3n(c2n1)CCCCC3
",2.83362,0.780555129297,2.4371197728644702
"Cc1ccccc1C[NH+](C)CC(=O)N(CCC#N)c1ccccc1
",1.9566,0.851678610332,3.4531537482125447
"CCOc1ccc2[nH]c([C@@]3([NH3+])CCC[C@@H](C)C3)nc2n1
",2.0039,0.903533285772,4.145469111642954
"Cc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3cccnc32)cc1
",3.88882,0.418111632891,2.266667442159253
"CC[C@@H](Cc1ccccc1)NC(=O)NNC(=O)C(C)(C)C
",2.3842,0.745826447387,2.636978270298897
"CCc1ccc([C@@H]2COCCN2C(=O)NCc2csc(C(C)C)n2)o1
",3.705,0.854804675297,3.2626888683094366
"O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1
",4.1833,0.411565838732,2.835367494295843
"CC[C@@H]1CCCC[C@@H]1NC(=O)c1cnn(C(C)C)c1C
",3.47102,0.895764993164,3.133564805422858
"Cc1nc(NC(=O)Cc2ccccc2)sc1Cc1ccccc1
",4.22352,0.7333084433670001,1.8494045261311245
"COc1ccc(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1F
",1.265,0.884027542597,4.115468613490675
"COc1cccc(N2CCN(C(=O)NCCC3=CCCCC3)CC2)c1
",3.4173,0.8164504112119999,2.1886145659975056
"CCOc1cccc(CNC(=O)NCc2cn(C)nc2CC)c1
",2.3806,0.8243605581919999,2.252127938654308
"CCOc1c(Cl)cccc1NC(=O)C(=O)NC1CCC(C)CC1
",3.3721,0.811114752059,2.1831279941276804
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N(C)C[C@@H]1CCC[NH+](C)C1
",0.53404,0.840535075623,4.498048886657139
"CCc1ccc2nc(N3CCN(C(=O)Nc4ccc(OC)cc4OC)CC3)sc2c1
",4.23,0.634860108776,2.1981327089457032
"C=CCn1c(C)cc(-c2csc(NC(=O)CCc3c(C)noc3C)n2)c1C
",4.59058,0.578055684264,2.6226398079918667
"O=C(NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1cc(-c2ccco2)on1
",3.5947,0.6785654611570001,2.8148641800939784
"CCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Cl)c1O
",5.1181800000000015,0.6327907163300001,2.4591334827230504
"CC[C@@](C)(NC(=O)CSc1nnnn1C)c1nccs1
",1.2003,0.8166198936040001,3.361241393783324
"CCCCN(C)C(=O)c1ccc2c(c1)CC(=O)N2Cc1ccccc1
",3.648,0.7864668639,2.061372579621928
"CCc1ccc([C@H](CC)NCC(=O)NC)cc1
",2.0357,0.7942927117499999,2.39221875259625
"Cc1nnc(N/N=C/c2ccc(Br)cc2)n1N
",1.50882,0.515613180854,2.4749050433790174
"C[C@H]([NH2+]CCS(C)(=O)=O)[C@H](C)n1cccn1
",-0.5594,0.7612663761059999,4.5458097475362
"COc1ccc([C@@H](C)N(C)C(=O)c2cc(Br)cn2C)cc1
",3.6294,0.821315126445,2.624045476776629
"C(\Oc1ccc2ccccc2c1)=C1\CO1
",3.0902,0.539254824354,2.4583404614612596
"CCCC(=O)N1CC[C@H](c2cc[nH]n2)C1
",1.5257,0.824371439787,3.32330416825637
"Cc1cccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c1
",4.58551,0.515976477195,2.3956070324930017
"CC[NH2+][C@H](C1CC1)C(C)(C)[NH+]1CCCC1
",-0.1944,0.650731956147,5.695734876402451
"COc1cc([C@@H]2c3cc4c(cc3[C@](C)(O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC
",2.5833,0.7414547350990001,3.916266945680388
"CC[C@H](CSC)N(C)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
",3.4618,0.582482034965,3.1088333800988948
"CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1
",1.6785,0.792579430911,3.558733972797202
"Cn1c(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)nnc1-c1ccccc1
",2.4532,0.3915159312080001,2.2687835296532817
"O=S(=O)([N-]c1cccc(OCc2cccnc2)c1)c1ccc(F)cc1F
",4.3329,0.616009017654,2.94623447906865
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)NCC(C1CC1)C1CC1
",0.5925,0.815499345449,3.9523888147468673
"CC(C)Oc1ccc2c(C(=O)N3CCN(c4ccccc4F)CC3)cc(=O)oc2c1
",3.6817,0.597508116764,2.2247410010639825
"COCc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](CCC(N)=O)C1
",2.2231,0.6146400779919999,2.7825976515854998
"Cc1cc(C)cc([C@H](O)CN(CCC(N)=O)c2ccc(F)cc2)c1
",2.85794,0.814134123171,2.734328881902384
"C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O
",0.8320000000000001,0.8253570547239999,2.7033215236534542
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1
",-0.3606,0.558317782935,3.2291134534248744
"O=c1c2cccnc2cc(-c2ccccc2)n1CCO
",2.0558,0.792677270159,2.002099084516105
"Fc1ccc(Br)cc1NC/C(Cl)=C/Cl
",4.3191,0.8398031964910001,2.736943743586874
"O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
",2.6252,0.630188147082,1.920927725884118
"COc1cccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccc(C)cc2F)c1
",4.35582,0.78538400825,2.5526320297603764
"Nc1cc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3)CC2)n[nH]1
",0.9608,0.642355417154,2.7148839500037014
"CCOc1cc(CN2CCO[C@H](C(F)(F)F)C2)ccc1OC(C)C
",3.6356,0.7657191885279999,2.8306183923918944
"C[NH+](C)CCC1CC[NH+](Cc2cccc(-n3cccn3)c2)CC1
",0.2018,0.80258808881,4.343731276992203
"CC(=O)NCCC(=O)N1CCCc2cc(Br)ccc21
",2.2545,0.928730769719,2.1118094660208904
"CCc1noc(CC)c1CC(=O)N[C@H]1CCC[C@H]1C
",2.6467,0.886028740731,3.3405413629767056
"C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccncc1
",0.9304,0.910241287937,2.8423860473914893
"CCC[NH2+][C@@H]1CC[C@H]([NH+](C)[C@@H](C)CC(C)C)C1
",0.8302,0.6703913452100001,6.018187591188758
"COc1ccc(Cc2noc(-c3cc(C)n(C4CC4)c3C)n2)cc1OC
",4.09784,0.6425618714419999,2.4043485621717746
"CN(CCC#N)C(=O)Nc1ccc(Br)c(F)c1
",2.96558,0.923722424158,2.2275766152853738
"N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(C4CCCCC4)c(=O)n2C3)cc1
",4.02718,0.735723670803,3.9727265259141262
"C[C@@H](NC(=O)C[NH+](C)C[C@H](O)C1CC1)c1ccc2ccccc2c1
",1.3026,0.726130954007,3.921826775909104
"CC(=O)Nc1cccc(N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1
",1.33678,0.551296549583,3.1890542143517333
"O=C1NCC(=O)N2CCN(C(=O)Nc3ccccc3C(F)(F)F)C[C@H]12
",0.8799,0.795890443732,2.903160327162892
"Cc1nc(Br)ccc1NC(=O)[C@@H]1CCC(=O)C[C@@H]1C
",3.09632,0.839589870034,3.3810215684026304
"Cc1nc(SCC(=O)NCC(C)C)cc(-c2ccccc2)n1
",3.31632,0.644475850818,2.1015315457723642
"CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
",4.32972,0.667807101595,1.9653368266425169
"COc1cccc(C(=O)NCCNC(=O)c2[nH]nc(C3CC3)c2Cl)c1
",2.1089,0.659714550998,2.403525082330489
"c1ccc(-c2nnc3n2CC[NH+]([C@H]2CCC[C@H](C4CC4)C2)C3)cc1
",2.3124,0.942073320645,4.354061697724727
"O=C(COc1ccc(F)cc1F)NCCc1cccc(C(F)(F)F)c1
",3.7213,0.776063149588,1.94119839336728
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc(OC(C)(C)C)cc1
",4.0652,0.7951091134370001,3.448443331192617
"Cc1ncsc1CNC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-0.14278,0.811462229464,4.082559472990859
"CC[NH+](CCNC(=O)c1cccc(-c2csc(C)n2)c1)C1CC1
",1.91552,0.8194953319439999,3.6319301811712985
"Cc1cc(NC(=O)C(=O)NCCC(F)(F)F)c2ncccc2c1
",2.55032,0.850474720212,2.3356628498969094
"CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1
",3.1904,0.794625914471,3.066872081923409
"CC1(C)CCC[C@@H]1N[C@@H]1C=CS(=O)(=O)C1
",1.4654,0.7873650224259999,4.0830207097666005
"COCc1nc(C)cc(NC2CC[NH+](Cc3ccccn3)CC2)n1
",0.98582,0.8395521326659999,3.614797419374634
"Cc1nc(NC[C@@H]2COc3ccccc3O2)c2c(C)noc2n1
",2.48654,0.794432001146,3.0214568507818265
"C/N=C1/S/C(=C\C(=O)Nc2ccc(Cl)cc2)C(=O)N1C
",2.3534,0.853890166085,2.4508469842026277
"CCCNC(=O)C[NH+]1CCC(NC(=O)NCc2cc[nH]n2)CC1
",-1.2176,0.458345065413,3.9878845282185877
"CC[C@H](C)[NH2+]Cc1ccc(-c2ccccc2)o1
",2.8085,0.835226149376,3.438544221048769
"COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC
",-0.5386,0.7311932762369999,3.024189201467397
"O=C(C[NH+]1CCCC[C@@H]1Cn1cncn1)Nc1nccs1
",-0.1893,0.8288298715189999,4.536923174113488
"Cc1ccc(N(C(=O)c2ccccc2)C(=S)C#N)cc1
",3.4928,0.773224245901,2.315901784402428
"CCC(CC)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C(C)C
",2.0328,0.784693704568,3.43672090707301
"Cc1cc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)[nH]n1
",2.81312,0.7987337839509999,3.2962683635899865
"CN(Cc1cccnc1)C(=O)c1ccc(-c2ccccc2)[nH]1
",3.3489,0.786183125427,2.127816626417527
"O=C(N[C@]1(C(=O)[O-])CCSC1)c1nnn[n-]1
",-2.8158,0.6299312613520001,5.192688469344613
"Cc1noc(CN2CCN(C(=O)C(=O)Nc3cccnc3Cl)CC2)n1
",0.70932,0.642230968585,2.4066449523196543
"Cc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1NC(=O)c1ccco1
",4.56572,0.638095754665,2.1194141042945422
"O=C(Nc1cccc(Cn2cccnc2=O)c1)N1CC2C[C@H]3CC1C[C@@H](C2)C3
",3.334,0.874539498815,4.662909845600682
"CN(Cc1cccc(O)c1)S(=O)(=O)NCc1ccccc1
",1.8586,0.8611836722089999,2.005409461370892
"Cn1cc(C(=O)N[C@@H]2CCSc3c(F)cccc32)c(-c2ccccc2)n1
",4.1931,0.725186110237,2.8483325603830187
"CC(C)Oc1ncccc1CNC(=O)c1c[nH]c2cccc(F)c12
",3.4192,0.739012630178,2.334790948786397
"COc1ccc([C@@H]2SC(C)=Nc3c2c(O)nn3C2CCCCC2)cc1OC
",4.9972,0.766253939719,3.4370685931969422
"CCCN1CCO[C@@H](c2nc3c(s2)[C@H]([NH2+]C)CCC3)C1
",1.497,0.924194396974,4.381124535348105
"Cc1nc(-c2nc(CC(=O)NNC(=O)Nc3cccc(C(F)(F)F)c3)cs2)cs1
",3.98922,0.515012075552,2.5083401351964394
"C[C@@H](NC(=O)c1cccc(NC(=O)C2CC2)c1)c1ccc(N2CCCC2=O)cc1
",3.6529,0.76797064904,2.4410869417839236
"C/[NH+]=C(/NCc1[nH+]ccn1C)N[C@@H](C)COC
",-2.3803,0.421772771825,5.291535610206723
"CC[C@@](C)(C[NH3+])[C@H](O)c1cc(Cl)cc(Cl)c1
",2.685,0.857987819816,3.9922229599052272
"Cc1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)c1
",2.01218,0.746809881929,3.254431151932315
"C[NH2+]Cc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1
",2.3896,0.804525280815,3.0323682703381207
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(OC(F)F)c(Cl)c1
",3.2734,0.693720936592,3.260611493258227
"O=C([O-])c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
",0.5816,0.844175688547,2.8732451730757878
"C[C@H](Cc1cccs1)NC(=O)CCc1ccccc1
",3.4281,0.840414117924,2.234434252206114
"CCCCCc1nc2sc3c(c2c(=O)n1N)C[C@H](C)CC3
",3.0293,0.6897663560959999,3.0537996248587
"CC(C)[C@H](C)[NH+]1CCC(OCCC[NH3+])CC1
",-0.2732,0.626811889458,5.262197700113844
"O=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1N1CCc2ccccc21
",1.8231,0.611714371543,2.486596263688069
"C[C@@H]1CN(CC(=O)NCCC#N)[C@H](C)CO1
",0.12548,0.708623445879,3.278157625239894
"O=C(OC[C@H]1CC2c3ccccc3C1c1ccccc12)C(Cl)Cl
",4.6306,0.571254987497,3.710558287491048
"CCC[NH2+][C@H](CC(C)(C)C)c1ccc(Br)o1
",3.4928,0.863414778919,4.328421134818675
"CCn1ccnc1SCC(=O)N1CCCCC[C@@H]1c1ccc(OC)cc1
",4.1476,0.686437660643,2.658520252690712
"COc1ccccc1-c1csc(-c2nnn(-c3ccccc3)c2N)n1
",3.6486,0.5922174216430001,2.249404871582332
"CCCNC(=O)c1ccc(NCc2cc(C)on2)cc1Cl
",3.38832,0.841357394048,2.090610243639471
"C[C@H]1S/C(=N\c2cccc(Cl)c2)NC1=O
",2.579,0.8179294993070001,3.4411317941188795
"COC(=O)c1ccccc1NCC(=O)N(C)Cc1ccc(C)o1
",2.44512,0.828576118173,2.1222243883584486
"Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-1.07838,0.5739060836,3.901743710698231
"COc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2C)cc1
",4.74704,0.390528698374,2.3381196068003227
"Cc1cccc(N2CCC(NC(=O)N3CCC(C)(C)C3)CC2)[nH+]1
",2.21942,0.911524287173,3.395905453447206
"O=C([O-])CCc1cncc([C@@H]2CN(c3ccccc3)CCO2)n1
",0.737,0.823794676469,3.3551367589333765
"CCNC(=O)c1ccc(C)c(NC(=O)NCc2cccc(Cn3cncn3)c2)c1
",2.70622,0.572762870071,2.1680969882496783
"C[C@@H](c1ccc([S@@](C)=O)cc1)[NH+](C)Cc1cccc(-c2cccnc2)c1
",3.2619,0.715584105884,4.008785319452066
"O=C1C[C@H]([NH2+]CCC2=CCCCC2)C(=O)N1c1cccc(C(F)(F)F)c1
",2.7912,0.6388161893559999,3.745445099898298
"Cc1nn(C)cc1-c1cc(C(F)(F)F)c2c(C)nn(CC(=O)[O-])c2n1
",1.21734,0.715614316688,3.0902397551203853
"O=c1cc(C[NH+]2CCc3onc(-c4cccc5ccccc45)c3C2)[nH]c(=O)[nH]1
",1.0126,0.504982935949,3.974188289127989
"CCCNc1cccc(CSc2ccccc2F)n1
",4.3349,0.7614639483110001,2.1103941183496917
"CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc(Cl)cc1
",2.0263,0.868424804164,3.0589841900470383
"CCNC(=O)Cn1ccc([C@H]([NH2+]CC)C2CC2)c1
",0.6586,0.7468266609819999,4.111530496911274
"CC(C)Oc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)[C@H]2CCCCNC2=O)cc1
",3.5136,0.750396626819,2.8759317529141497
"COc1ncccc1C[C@@H]1CCCC[C@H]1O
",2.1838,0.8529632563289999,3.0056959651608413
"Cc1ccc(Br)cc1NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1
",3.34462,0.876778166661,2.3944344987240207
"C[C@H](NC(=O)C(=O)NCCCO)c1ccccc1
",0.3624,0.532998349944,2.26452834306512
"CCOc1ccc2c(c1)cc(C(=O)NCc1cccc(OC)c1)n2C
",3.5156,0.730991022951,1.9903769133164035
"Cc1nc(C(C)(C)NCC[C@@H]2CCC[NH+]2C)sc1C
",1.6518400000000002,0.867042701089,4.932624231124524
"Cc1ccc(NC(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)cc1
",3.01552,0.824251339972,1.86410702692678
"C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)NCc2cccnc2)C1
",3.5214,0.849285861911,2.785147199641669
"CCC[C@@H]1C(=O)NC(=O)C[C@]12C[C@H](C)CC[C@@H]2C(C)C
",3.5278,0.7846693354090001,4.609095282570924
"CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)c1ccccc1N
",0.3684,0.628800759412,3.926844376351013
"CS(=O)(=O)NCCNC(=O)Nc1cccnc1
",-0.2477,0.65552803737,2.050798824066417
"CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCCOC
",3.9389,0.496561160717,3.555977708328649
"C[C@H]1CN(Cc2ccc(C(=O)N[C@@H](C#N)c3cccc(Cl)c3)cc2)C[C@@H](C)O1
",3.943880000000001,0.801116142399,3.1735535112336097
"C[C@H](CN1CC[NH+](C)CC1)NC(=O)N[C@H](C)c1ccc(Cl)s1
",0.9805,0.755488311526,4.277467540896958
"CCCn1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1=O
",2.0763,0.8278547928659999,2.077381755038969
"CCC1=NN(C(=O)c2ccc(OC)cc2)[C@](O)(c2ccc(OC)cc2)C1
",3.161,0.8827057102299999,2.781709167337709
"O=[N+]([O-])c1ccc(CNCCC[NH+]2CCCC2)cc1F
",0.8923,0.450272115458,3.648731989723421
"O=C(Nc1ccc(F)cc1Cl)c1ccc(F)cc1
",3.8705,0.8509104214830001,1.4811351182996084
"CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C
",1.9153,0.528137708929,2.2346335753673787
"CCOc1ccc(NC(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1
",2.72352,0.6962658329070001,2.352532388175856
"C=C1C=C(C)[C@H](CNC(=O)c2cccc3cccnc23)C(=O)N1
",2.1706,0.915650743169,3.1803772817630147
"O=C(/C=C/c1cc(F)ccc1F)c1ccc(N2CCC(O)CC2)cc1
",3.822,0.656677670171,2.1905532946815183
"CCN(CC1CC[NH2+]CC1)C(=O)Cc1cccs1
",1.1125,0.8635394306290001,3.5129707514357023
"CC[S@](=O)[C@@H]1CCC[C@H]([NH2+][C@@H](C)c2cnc(C)s2)C1
",2.15572,0.908773093653,5.210464014840282
"NC(=O)c1ccc(-n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)cc1
",2.7334,0.347457608524,2.4317210846352206
"CCC[C@@H](C)C(=O)Nc1ccc(OC)nc1
",2.4649,0.831666163661,2.4240351127012563
"C[C@H]1CCC[C@H](C)N(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)C1
",2.1238,0.906199148669,2.956960348728193
"C[C@@H](NC(=O)NC1(c2cccc(Br)c2)CC1)c1ccncc1
",3.8936,0.840725206983,2.7987916886520203
"CO/N=C/c1ccc(C(=O)Nc2ccccc2CC(=O)N(C)C)cc1
",2.5499,0.648080908252,2.1421809065063133
"CN(C)C(=O)Nc1cccc(C[NH2+][C@@H]2CCc3sc(Cl)cc32)c1
",3.2459,0.8593132310959999,3.8674191752541387
"Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)c(N)c1
",3.33984,0.838320045714,1.9688747697504103
"C[C@H](C(=O)Oc1ccc2cc(Br)ccc2c1)S(C)(=O)=O
",2.9408,0.620366676737,2.7079932252851546
"C[C@@H]1CCc2nc(CN3CCC[C@H]([NH+]4CCCC4)C3)sc2C1
",1.911,0.923706756337,4.584927934727592
"C1CCN2O[C@H]3CCCCN3O[C@H]2C1
",1.4872,0.594206106382,4.2068045207984825
"CCS[C@H]1CC[C@H](N(C)C(=O)c2cc(S(=O)(=O)NC)oc2C)C1
",2.24232,0.8435151735959999,3.804789301841257
"C[C@H]1CC(OCc2cc(F)cc(C#CC[NH3+])c2)C[C@H](C)C1
",2.7604,0.849202346254,3.915245931399943
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)C(=O)NC(C)(C)C
",3.1628,0.812548423783,2.957097398437025
"COc1cc([N+](=O)[O-])ccc1Oc1cc([C@H](C)[NH3+])ccn1
",2.0936,0.673393920537,3.1891512006353477
"CCc1cc(N[C@H]2CCC[C@H]2CO)nc(-c2ccc([N+](=O)[O-])cc2)n1
",3.1871,0.608382356115,3.1799586722890254
"CCCCOC1=C(C(=O)N2CCOCC2)N(CCC)S(=O)(=O)c2ccccc21
",2.445,0.647758297633,2.756922052939196
"OC1=Nc2nc(N3CCCCC3)sc2[C@@H](c2cccc(F)c2F)C1
",4.5352,0.828132616601,3.4536221625347947
"Cc1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc(C)cc2)cc1
",1.51774,0.776734761788,2.0152467944907286
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)CCC(=O)N2)c1cccc(C#N)c1
",2.25888,0.728856360741,2.773443000368717
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](c2ccccn2)C2CCCC2)C1
",1.6801,0.874848720905,3.994874828303241
"Cc1cc(C)n2nc(C(=O)N3CCC(c4nnsc4S(C)(=O)=O)CC3)cc2n1
",1.62094,0.638438020017,2.9648584322366283
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(N)cccc2Cl)CC1
",4.3451,0.7049642636319999,2.6420031866035334
"COCC[NH+](C[C@@H]1[C@H](O)C(C)(C)OC1(C)C)[C@@H](C)C1CC1
",0.8807,0.74473513162,5.261780549512811
"C[C@@H](Oc1ccccc1)C(=O)N(C)CCc1noc(-c2ccc(F)cc2)n1
",3.3441,0.627069049951,2.6263744873028347
"Cc1cncc(NC(=O)c2cccc(C[NH+]3CCCC3)c2)c1
",1.82102,0.910096373435,3.3174110975713718
"O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(C(F)(F)F)c1
",4.1729,0.8322938370749999,2.1655991417292033
"Cc1cc(C=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1
",-0.36636,0.7392964407699999,3.2637988402123885
"CC[C@@H](NS(=O)(=O)c1ccc(CNC(C)=O)s1)C12CC3CC(CC(C3)C1)C2
",3.6575,0.701081841574,4.353369686534379
"Cc1cc(C)cc(/N=C/c2ccc3c(c2)OCO3)c1
",3.78274,0.739601480846,2.262175656811232
"CC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(C)=O)c4ccc(F)cc4)nn13)CCCC2
",5.0339,0.388951997071,2.8198315527630946
"C[C@H]1CC(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2=O)C[C@H](C)O1
",3.1552,0.88339582665,3.3579899054878863
"Cc1nc2sc([C@@H](c3ccccc3F)N3CCN(c4ccccc4)CC3)c(O)n2n1
",3.85552,0.523145335911,2.901296997556754
"NC(=O)[C@H]1COCCN1C(=O)C1=COCCC1
",-0.6066,0.7272288999809999,3.485557152759915
"Cc1ccc(N2/C(=N/C(=O)CCl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F
",1.97432,0.742145615029,3.5670988729153454
"COC(=O)[C@@H](C)NC(=O)c1ccc(F)cc1NC(=O)c1cc(F)c(C)cc1F
",2.95592,0.756880201598,2.623074923274329
"COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)c2ccccc2)c1
",3.002,0.836791299274,2.2981436047548627
"COc1ccccc1C[NH2+]CC[C@H]1CCCO1
",1.3277,0.764638417464,3.5031176527599164
"Cc1ccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)cc1
",4.36824,0.6863877969419999,1.976899313099718
"COCCC(=O)N[C@H](C)CC(=O)[O-]
",-1.3324,0.5914280790049999,3.2196450833716237
"COc1ccccc1N1CC[C@H](N[C@H](C)c2ccc(F)cn2)C1=O
",2.6854,0.912414005689,3.077951600117696
"C[C@@H](C[C@H]1CCCCC[NH2+]1)[NH2+]CC1CCCCC1
",1.4147,0.751568573251,5.042240501467326
"CC(C)[C@@H](C)[NH2+][C@H](C(=O)NC1CC1)c1ccccc1
",1.6142,0.8097567416,3.6880413908878382
"C[C@@H](Sc1nnc(CN2CCCC2=O)o1)c1ccc(F)c(F)c1
",3.3235,0.768188554749,2.9767898261417134
"Oc1ccc(-c2noc(CC3C[C@@H]4CC[C@H](C3)[NH2+]4)n2)cc1
",1.4891,0.904787813695,5.029712690642032
"COC(=O)c1ccc(CSc2nncn2-c2ccccc2OC)cc1
",3.3548,0.489584376262,2.039555082330489
"CCOc1ccccc1C1=CCN(C(=O)[C@@H](C)Sc2ccccn2)CC1
",4.2768,0.6848634037569999,2.829494406536865
"Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1ccc(OCc3ccccc3)cc1)C(=O)N2
",3.96864,0.61533711197,2.340442190162161
"CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S
",2.9249,0.625920296044,2.048565865321507
"CC(C)(C)OC(=O)N1CC[C@@H](n2c(CCl)nc3cccnc32)C1
",3.352,0.774226090261,2.923997170816269
"NC(=O)NCC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",1.8953,0.8096458231910001,2.051644668078728
"Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC1CCCCC1
",2.98222,0.6352935092549999,2.4126744290656976
"CCOc1ccc(OCC)c(N2CCC([NH2+]C)CC2)c1
",1.646,0.867478380031,2.928999196201154
"CC[C@H](NC(=O)N[C@@H]1CCCc2ccc(F)cc21)c1c(C)noc1C
",4.25844,0.8346776439650001,3.318901984469802
"Cc1c(Br)cccc1C(=O)Nc1nc2ccc(F)cn2n1
",3.19162,0.761703821238,2.411810504395664
"COc1cc(C)c(C(=O)N[C@@H](CO)c2ccccc2F)cc1OC
",2.61472,0.850103024243,2.476421189594692
"CN(CCc1noc(C2CCCCC2)n1)C(=O)c1cccc(N(C)C)c1
",3.498,0.774827904475,2.410566079900253
"O=[S@](Cc1ccc(F)c(F)c1)Cc1ncc(-c2ccc(F)cc2)o1
",4.2078,0.664182405127,2.9151797663120917
"Cc1occc1C(=O)NC1CC[NH+](Cc2cc(Cl)cc(Cl)c2O)CC1
",2.57772,0.75752918677,3.570087280132686
"Cc1ccnc(NC(=O)C[NH+](C)Cc2cc(C)n(C3CC3)c2C)c1
",1.79666,0.855924508415,3.8499218888953917
"Cc1cccc([C@@H](Nc2nccc(C)n2)C2CC2)n1
",3.0516400000000004,0.900241613765,3.0275520144438754
"C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccccc3N(C)C)CC2)C1
",1.806,0.908463234533,3.7914929853191857
"N/C(CC(=O)Nc1ccc(Cl)cc1)=N\OC(=O)c1ccc(C(F)(F)F)cc1
",3.8166,0.33509249372,2.2374820948941547
"C[C@@H](Nc1ncnc2cc(-c3ccc(F)cc3)sc12)c1ccc(-n2ccnc2)cc1
",5.8562,0.385017709152,2.934404026734473
"O=C(NN/C(=C\C(=O)c1cccs1)C(F)(F)F)c1ccccc1
",3.3116,0.489919833319,2.530039051819987
"CC(C)(C)c1nc(CN2CCN(C(=O)c3cccc(O)c3)CC2)no1
",2.0307,0.921682974571,2.318721346066754
"O=C(Nc1ccncc1)N1CCN(CC(=O)N2CCCc3ccccc32)CC1
",2.2105,0.890324553848,2.170431934906567
"O=C(NCc1cccc(OCC(F)F)n1)N[C@@H]1CC(=O)N(C2CC2)C1
",1.288,0.7817219125560001,3.1291743070959996
"COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Br)cc2)cc1OC
",3.2581,0.690942482341,2.422744935108648
"Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c(C)c1
",5.29594,0.454953720479,2.207129438153787
"CC(C)C[C@H](CNC(=O)[C@H]1CC(=O)Nc2ccccc21)[NH+](C)C
",0.7878,0.7379406414749999,3.9732988729153433
"Cc1ccccc1COC1CCN(C(=O)C[C@H]2OCCc3ccccc32)CC1
",4.20672,0.7502805305239999,2.7999719664262996
"CCCNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",0.7972,0.7449022034720001,4.4100716740432375
"CCN(C(=O)COc1ccccc1C(=O)NC)C1CC1
",1.4359,0.863654328504,1.9730539772096185
"Cc1ccc(NC(=O)[C@H](C)Oc2cc3c(C)cc(=O)oc3cc2C)cc1
",4.12426,0.69061772823,2.509119098844557
"O=C(Cn1cccc1C(=O)[O-])Nc1ccc(CCO)cc1
",0.0251,0.8052458537999999,2.441244141944555
"CCOC[C@@H]1CCN(C(=O)NC[C@H]2CCCO[C@@H]2c2ccc(C)cc2)C1
",3.53072,0.824572754717,3.3660153236100716
"CCN(Cc1ccccn1)S(=O)(=O)Cc1ccon1
",1.4215,0.808309585689,2.6543079178834907
"C[NH+](C)[C@H](CNc1ncccc1C#N)Cc1ccccc1
",1.12098,0.84493191241,3.507825922120759
"CNC(=O)c1ccc(Cl)c(NC(=O)NCC(=O)NC2CC2)c1
",1.0997,0.6609055080749999,1.9505010494944488
"CC(C)[C@@H](C)NC(=O)N1CCO[C@H](CC(=O)[O-])C1
",-0.4187,0.7693375223819999,3.623089086372985
"COc1ccccc1C[NH+]1CCN(C(=O)COc2cccc(C)c2)CC1
",1.30972,0.8592930487129999,3.02498825869443
"COc1ccc(C)cc1C1(CNC(=O)N2CCOCC[C@@H]2C)CCOCC1
",2.87222,0.871078224698,3.0773365252648737
"Cc1cc(O[C@@H](C)C(=O)NCc2n[nH]c(=S)n2C)ccc1Cl
",2.52321,0.81911134278,2.8287395050291924
"Cc1cccc(C)c1NC(=O)[C@@H](C)[S@](=O)Cc1ncc(Cl)n1C
",2.96624,0.889665286068,3.4780267708238872
"COC[C@H](C)n1cc(Br)c(I)n1
",2.4576,0.787072511365,3.724051363096427
"N#CCC[NH+](CCCCS)C1CC1
",0.65738,0.465672727059,5.193712051697417
"CCc1cccc(NC(=O)CS(=O)(=O)c2cccc(C)c2)c1
",2.96982,0.912930680477,1.8848953622308928
"CCc1nc(COC(=O)C2=Cc3ccccc3OC2)cs1
",3.2247,0.8009373317049999,2.4938388285027884
"CCOC(=O)[C@H](C)c1nncn1CC
",0.9646,0.684361380917,3.1085322396074484
"CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1F)S2
",4.4295,0.540625873875,3.3480282381093436
"N#CCn1nc(-c2ccc(Cl)cc2)c2c1-c1ccccc1C2
",4.29828,0.531066950789,2.4516370591098333
"CCc1ccc2oc(CC3C[C@@H]4CC[C@H](C3)[NH2+]4)nc2c1
",2.4371,0.931207782125,5.200748498523872
"N#Cc1ccccc1CSc1nnnn1-c1ccc(O)cc1
",2.53188,0.743881096927,2.185574559109833
"C[C@H](NC(=O)CSc1ccccc1)c1cccc(OC(F)F)c1
",4.2575,0.736334141556,2.392124264011537
"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
",4.0993,0.639924105704,2.2275053293062097
"Cc1cc(C(F)(F)F)nn1CCNC(=O)CC[C@H]1CCCC[NH+]1C
",1.17392,0.8219392178720001,4.242039156678781
"Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1
",3.5183,0.7212025536839999,2.1178709946932908
"CCc1csc(N[C@H](CO)C(C)C)n1
",2.1343,0.7918969293179999,2.97433021531595
"Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1c[nH]c2ncccc12
",3.17362,0.572889182579,3.3398162152815267
"COC(=O)[C@H]1CCc2c[nH+]cn2C1
",0.0376,0.590098345574,4.574547810533174
"NC1=[NH+]C[C@@]2(CCOC2)N1Cc1ccccc1
",-0.9434,0.7256933420939999,4.322350262140812
"COC1CC[NH+](CCNC(=O)/C=C(/C)c2ccc(C(F)(F)F)cc2)CC1
",1.9186,0.7551291673970001,3.583131412540583
"O=C1[C@H]2CCCN2C(=O)CCN1c1cc(Cl)c(Cl)cc1Cl
",3.3745,0.71675244417,2.8515867444019265
"CCCCN(C)C(=O)C1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1
",4.5037,0.634415163605,2.3281121817713526
"[NH3+]C[C@H](Cc1ccccc1)Cc1cccc(O)c1
",2.0355,0.8317570998029999,2.851115538331392
"CC(=O)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O
",2.0929,0.5479929104060001,2.088481286214664
"COc1ccc(COCc2c(-c3ccccc3)nn(C)c2Cl)cc1
",4.4659,0.634237941655,2.068750529742527
"Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)N1CCC[C@@H](O)C1
",3.04672,0.891803015731,2.9624457480494133
"CCC[NH2+][C@@H](C)c1cccn1Cc1cnn(CC)c1
",1.7872,0.816471691683,3.996034065725928
"O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
",3.8488,0.688742203999,1.8107139236495302
"C[C@@H]1CC[C@@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)C1
",1.9296,0.788781939859,2.8164713239991013
"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1ccc(F)cc1O
",3.3280199999999995,0.882589132437,1.8913004669458733
"CC(C)(C)c1cc(C(=O)Oc2ccc3c(c2)OCCO3)[nH]n1
",2.6976,0.6787725439040001,2.54243551599569
"COCCN1CCN(C(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)CC1=O
",1.154,0.866499296112,3.1560219128384954
"COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCCc2ccccc21
",3.0903,0.7640901949109999,2.5440658244162826
"Cc1ccc(N2CC3(CCCCC3)C2)c(N)c1
",3.34772,0.735720405914,2.7321879219906844
"CS(=O)(=O)c1cccc(NCc2cccc(CO)c2)c1[N+](=O)[O-]
",2.1027,0.619863694668,2.2964079048419648
"CC[C@@H](C)[C@H](C)N(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
",4.2874,0.555209547846,3.158218038787987
"C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+]C[C@@H](C)[NH+](C)C
",-2.0227,0.500484218493,6.766696225578658
"c1csc(CN2CC[C@H](c3nc4ncccc4[nH]3)C2)c1
",3.0089,0.795370814323,2.85429578938772
"CC(C)[NH+](CC(=O)Nc1ccnn1C1CCCC1)C[C@H]1CCCCO1
",1.7991,0.7946332352680001,4.100694127326944
"CCc1nn(C)cc1CNc1cc(OC)cc(F)c1[N+](=O)[O-]
",2.6505,0.652689241563,2.6806595110329106
"O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(F)c(F)c1F
",2.6359,0.768722459539,2.8515413010596764
"CC(=O)N1CCC(C(=O)NC[C@H](C)Oc2ccccc2F)CC1
",1.9677,0.906417804693,2.4900024592778074
"COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1
",4.8105,0.606169183192,2.0514514431179585
"Cc1cccc(CSCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1
",2.62742,0.865991268088,3.194662849896911
"COC(=O)C(C)(C)CNc1cc(OC)cc(F)c1[N+](=O)[O-]
",2.3536,0.492911866234,2.6156785854671347
"C[NH+](C)[C@@H](CNC(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1ccccc1
",1.5861,0.605303303338,3.104515470004344
"COC(=O)[C@H]1CCC[NH+](Cc2ccc(C)c([N+](=O)[O-])c2)C1
",0.8711200000000001,0.515572944365,4.203985782139498
"Cc1cccnc1C[NH+]1CCC(C(=O)N(Cc2ccccc2)C2CC2)CC1
",2.37612,0.8551105685160001,3.2519247784060688
"Cc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(Br)ccc34)CC2)c(C)c1
",1.74334,0.6523504665150001,4.048326000197407
"COC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21
",1.6829,0.550858938873,2.4565029484008427
"CCCCc1c(C)nc2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)nn2c1C
",3.87074,0.704491207896,3.2316183469154485
"CCOc1ccccc1NC(=O)c1cc(F)ccc1[N+](=O)[O-]
",3.3849,0.664609569296,1.8063309233910445
"Cc1noc(CNC(=O)[C@@H]2CCCN(c3nc4c(F)cccc4s3)C2)n1
",2.65962,0.7519000837100001,2.929395329613788
"CC[C@H]1CCCC[C@@H]1[C@H]([NH2+]C)[C@@H]1CN2CCC[C@@H]2CO1
",1.6278,0.855697187806,4.7388957760287385
"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1
",3.4777,0.8717363600799999,3.525167268902188
"Cc1ccc(SCCC(=O)NC[C@](C)(O)c2cnn(C)c2)cc1C
",2.54304,0.7541549310519999,3.0605002105737125
"CC(C)[C@H](C[NH+](C)C)NCc1ccc(O)cn1
",0.0459,0.674307928714,4.008486375167942
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NC[C@H]1CCCO1
",1.2435,0.898832191823,2.8071239627743108
"COc1ccc([C@H]2O[C@@H]2C(=O)[O-])cc1Oc1ccccc1
",1.6773,0.7878870204289999,3.094896126967086
"CC(C)C[NH+]1CCN(C(=O)NCc2cccnc2-n2cncn2)CC1
",-0.2716,0.809312036765,3.6030877746381806
"Cn1c(CCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
",2.9644,0.741113504638,1.8805913324181132
"O=C(CN1CCCCCC1=O)N[C@@H](c1ccccc1)c1ccco1
",2.8878,0.911416344422,2.574609061722564
"CC[NH+]1CCC(N(C)CC(=O)Nc2ccccc2Br)CC1
",1.3866,0.8465489446600001,3.394441534382626
"CC[C@H](CSC)N(C)C(=O)c1cc(C(C)C)nn1CC
",3.24,0.762904642084,3.3879117545546285
"Cc1cc(C(=O)Nc2cccc(F)c2)sc1Br
",4.21042,0.8486295655830001,2.05830815303532
"NNC(=O)CNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1
",-1.2756,0.311062238768,2.0433106671863084
"CCc1ncc(C(=O)N2CCSCC2)cn1
",1.228,0.7851292240819999,2.452100314813213
"Cc1cc(C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)c2c(C)noc2n1
",3.10216,0.7724552542759999,2.291654841576337
"CSc1ncc(C(=O)N2CCN(c3cc[nH+]c4cc(Cl)ccc34)CC2)n1-c1ccc(F)cc1
",4.3164,0.389646847236,3.1867123004588485
"C[C@@H]1C[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",3.6215,0.8788437447290001,3.2772517585262455
"CN1CCN(C(=O)/C(C#N)=C2/C(=O)Nc3ccccc32)CC1
",0.68988,0.621621856143,2.4661030097922167
"C/[NH+]=C(\NCc1cccc([N+]2=CCCC2)c1)NC[C@H]1Cc2ccccc2O1
",0.9445,0.426757582051,4.120023455834303
"O=C(CCC1CCCC1)NC[C@@H]1COc2ccccc2C1
",3.3243,0.885658508276,2.6001151777038856
"CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F
",4.7934,0.811802452148,2.4418525819522703
"N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1
",3.60938,0.6175874932600001,3.1747220843912323
"CNC(=O)c1ccc(/C=C/C(=O)Oc2cccc(NC(=O)C3CC3)c2)cc1
",3.0135,0.463779404211,2.023728795846118
"CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CC3)cc2)cc1
",2.0157,0.679259908415,1.8501702695303277
"Cc1ccc(N[C@@H](C[NH3+])C(C)C)cc1
",1.67342,0.7561308777719999,3.111385276044695
"C[C@@H](CCc1cccc(F)c1)C(=O)NNC(=O)NC[C@H]1CCCO1
",1.9038,0.6980685363529999,3.0363215096199587
"C=CCN1C(=O)[C@]2(N[C@@H](CC)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c2ccccc21
",3.3646,0.528325483831,4.192260732780117
"C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1
",4.2795,0.62851562358,2.8207241997407806
"Cc1ccc(Cn2c(CCl)nc3cnccc32)cn1
",2.92182,0.682755225585,2.358011181286754
"Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1
",4.16252,0.517607941628,1.9201880997001588
"CO[C@@]1(C)C[C@H](NC(=O)Cn2ccnc2)C1(C)C
",1.2029,0.885265675845,3.8154068650229065
"Cc1ccccc1CCNC(=O)C[S@@](=O)Cc1nc(C)c(C)s1
",2.67596,0.83173002972,3.0070957285085766
"O=C(COc1ccccc1Cl)N1CCC(OCc2ccc(F)cc2)CC1
",4.0657,0.733436462665,1.9611051817713532
"NC(=O)C1CCN(C(=O)[C@H]2CCCc3ccccc32)CC1
",1.8304,0.907310426222,2.5375266913515286
"C[C@H](SCc1cnn(-c2ccccc2)c1)C(=O)Nc1ccc2c(c1)CCC2
",4.6214,0.651510308452,2.7032564913747112
"Cc1ccc([C@H](C)NC(=O)N2CCC(OCc3ccccc3)CC2)cc1
",4.44682,0.8265513138680001,2.372875944998404
"Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(Cl)c3)c2=O)c1
",2.63682,0.5455862371360001,2.2609246064146458
"Nc1ccc(C(F)(F)F)c(O)c1
",1.9932,0.59812346227,2.2472011147577127
"CCC[NH+](CC)[C@H](C)C(=O)Nc1c(Cl)cc(N)cc1Cl
",2.2174,0.7061717406649999,4.246528389009082
"CCC1CCC2(CC[NH2+]C[C@H]2c2ccc(C)cc2)CC1
",3.63232,0.8244255666529999,4.280795942535197
"CN(C)C(=O)CCC1=c2ccccc2=[NH+][C@H]1c1ccc(F)cc1
",0.2999,0.885987664464,3.6906229622363864
"CCC(CC)n1nc(C)cc1NC(=O)[C@H]1CCC[NH+](CC(N)=O)C1
",0.27132,0.6828640062639999,4.493841953881581
"Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1
",3.55562,0.715841771906,2.0211344845122947
"CC(=O)N1CCN(C(=O)CNc2ccc(Br)c(C(F)(F)F)c2)CC1
",2.5705,0.835072306461,2.2456077152326213
"CN(C)c1ccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
",3.5902,0.708464614885,2.102695466945873
"Cc1ccc(-c2ncco2)cc1NC(=O)COc1ccc(C(C)C)cc1
",4.79092,0.663466925819,2.1061190944532644
"COC(=O)[C@](C)(NC(C)=O)[C@H](OC(C)=O)c1ccccc1
",1.3586,0.8378883460709999,3.1911582148791737
"O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc(N2CCCCC2)nc1
",2.5795,0.861459483127,1.8959396433098143
"CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Cl)c1
",2.6277,0.8928378198989999,2.472444983891947
"COc1cccc(C[NH+](Cc2cccc3cn[nH]c23)C[C@H]2CCCO2)c1
",2.3356,0.687025531811,3.9967048731214554
"C[C@@H]1CCC[C@@](C(=O)Cc2cc(Cl)ccc2Cl)([NH+](C)C)C1
",3.1984,0.886640028712,4.1065240621897585
"CO[C@H]1CCC[C@@H]1OC(=O)c1ccc(CNC(=O)c2cccs2)cc1
",3.4024,0.78702656933,2.8629152811730982
"Cc1ccc(NC(=O)CCNC(=O)[C@H]2SCCc3sccc32)nc1
",2.92692,0.8513647449510001,3.1865117946418176
"CC(C)c1nnc(NC(=O)CSc2ncn[nH]2)s1
",1.5104,0.815574422023,2.5682498151321878
"Cc1ncccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C
",3.00074,0.630881077079,3.261935118407877
"CS(=O)(=O)[C@H]1CCC[C@@H](NS(=O)(=O)Cc2ccccc2Cl)C1
",2.1152,0.869488015788,3.1717450944909045
"Cc1cc(C(=O)CSc2nccn2C)c(C)n1Cc1ccc(F)cc1
",4.00084,0.476966341045,2.211415631781037
"CCOC(=O)[C@@H]1C([O-])=Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1
",2.2175,0.664222120042,3.442861085755556
"O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)N1CCCCC1
",5.2635,0.721439882671,1.8283465372807068
"Cc1ccc(S(=O)(=O)N[C@@H](C)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1
",2.86902,0.551928439746,2.722887890238372
"CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C)CC2)C[C@H]1C(C)C
",2.1412,0.776678446261,3.6017146178343644
"COc1ccc(CC2CCN(C(=O)CCc3nc(-c4ncccn4)no3)CC2)cc1
",2.9491,0.588678519591,2.366272109661267
"C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1
",1.1803,0.618523506852,4.234959007222194
"COC(=O)c1ccc(CN(C)[C@@H]2CCCC[C@@H]2C[NH3+])nc1
",1.1007,0.835979167354,3.593358056562914
"CCC[NH+](C)C[C@H]1CCN(CC(=O)Nc2ccc(C)c(F)c2)C1
",1.31922,0.8032266270199999,3.740921125662597
"Cc1cccc([C@H](N[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)c2ccccn2)c1
",5.04684,0.472660589524,3.012102152583465
"COC(=O)NCCC(=O)N[C@H]1CCCn2c(C)nnc21
",0.28372,0.845371789325,2.9738977124646433
"Cc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)Nc2ccc(N(C)C)cc2)cc1
",4.82842,0.576884149193,2.7229242570392387
"CC[NH+]1CCCC[C@@H]1CNC(=O)Cc1ccc(NC(C)=O)cc1
",0.7609999999999999,0.737235689959,3.853345770633012
"Cc1cnc(-c2cccc(NC(=O)[C@H](C)S(=O)(=O)C(C)C)c2)o1
",2.80022,0.900913363636,2.927158476647536
"O=C(NC[C@@H](O)c1cc2ccccc2s1)Nc1ccc2c(c1)COC2
",3.7866,0.647516938471,2.9243572575701826
"O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCc2cc(F)ccc2C1
",1.5352,0.840039476664,2.811034305432361
"Cc1cc2n(n1)C[C@H](C[NH2+]C[C@H](c1ccsc1)N(C)C)CN2
",1.1610200000000002,0.8502750542030001,4.807135204381013
"Cc1ccc(-c2cccc(=O)[nH]2)c(F)c1
",2.48942,0.757648539016,2.1001561957269943
"Cc1ccc(NC(=O)c2sc3nc(CSc4nccn4C)[nH]c(=O)c3c2C)c(C)c1
",4.18796,0.437166768124,2.529626230540389
"COCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nc2ccc(Br)cc2c1=O
",4.5781,0.3659752337,2.6304312403038304
"CCC[NH2+][C@@H]1CC[C@@H]([NH+](C)C(CC)CC)C1
",0.5842,0.648293061451,6.156996575229008
"COC[C@@H](C(C)C)n1c(=S)[nH]c2c(C)ccnc21
",3.24581,0.8491071621709999,3.3726500510713975
"O=C(C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc2c(c1)OCO2
",1.828,0.850533937176,2.7668715152218635
"CC[NH+]1CCC[C@H]1C[NH2+]Cc1ccc(-c2ccc(Cl)cc2Cl)o1
",2.384,0.8203458782549999,4.852906265522737
"COc1ccc(Br)cc1/C=N/N1[C@@H](S)NN[C@H]1[C@@H]1C=C(C)N=N1
",2.4791,0.538865720047,4.7764990509072245
"O=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1
",4.6243,0.292350142318,2.321502583859658
"CC(C)=C[C@]1(O)CCCCC1(C)C
",3.2839,0.606467791167,3.700493499661216
"COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1F
",-0.4396,0.818263163959,2.9246385541318323
"CC(=O)N[C@@H](C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1)C1CCCC1
",0.5853,0.6765445792300001,4.023930098844558
"COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1C
",-0.27028,0.8263583401260001,2.8955290518693886
"NC(=O)[C@H]1CCCN(C(=O)CNc2cccc([N+](=O)[O-])c2)C1
",0.7306,0.624258971709,2.562426932519734
"Cc1ccc(CNC(=O)[C@H](C)n2c(=O)c(C(F)(F)F)nc3cc(C)c(C)cc32)o1
",3.81096,0.691707728731,3.0819023119672107
"C[C@H](c1ccccc1)N(C)C(=O)[C@H]1SCCc2ccccc21
",4.2366,0.8109877368899999,3.13797036921618
"COCCNC(=O)N1c2ccccc2Sc2ccccc21
",3.6453,0.8566911131389999,2.1646022585153983
"COc1cc(O)ccc1[C@H]1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21
",3.9039,0.394303252271,3.1745130312593592
"Cc1c(C(=O)N[C@@H](C)[C@H]2CN(C)CCO2)cnn1-c1ccncc1
",1.02462,0.919368579659,3.3696737720633974
"CCc1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c1
",3.0326,0.7880089256559999,3.2783504852951197
"Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@H](C)c1ccccn1
",2.9525200000000003,0.630092896832,2.667939826877056
"CN(CCCN1CC[NH+](C)CC1)S(=O)(=O)c1cccc2cccnc12
",0.0757,0.811084081488,3.266918191756273
"Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCC(C)C)C4)nc23)cc1
",3.94862,0.627965380299,3.071116470173385
"COc1ccccc1C1(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)CCOCC1
",2.922,0.781599232994,2.5764949629707488
"O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
",3.1257,0.927108270688,1.7373712370778185
"COc1ccccc1[C@H](C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
",1.2047,0.8392469021510001,3.521668717184365
"CC[NH+](CC)CCOc1cc(N)cc(S(N)(=O)=O)c1C
",-0.47188,0.615788760582,3.6861999753624106
"CCNC(=O)N1CC[C@H]([NH2+][C@@H]2CC(C)(C)Oc3cc(F)ccc32)C1
",1.7951,0.8904473600839999,4.206797250823444
"C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)NNC(=O)c2ccccc2Cl)C1
",1.2349,0.472195627483,4.0324259405137575
"CCC1CCC([C@H](CC)[C@H](C)O)CC1
",3.6098,0.712800112291,3.3137055618626814
"O=C(Nc1cncc2ccccc12)[C@H]1CCC[C@@H](C(F)(F)F)C1
",4.542,0.8429156625040001,3.026779380100466
"[NH3+]C[C@H](c1cccc(C2CC2)c1)N1CCC[C@H]2CCC[C@@H]21
",3.1115,0.893522364542,3.793008904767734
"C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]
",0.7487,0.582023201211,5.14100612198161
"CC(C)[C@H](CO)NC(=O)c1ccn(C)c(=O)c1
",0.132,0.80357602984,2.7567450373753
"COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c1C
",2.79022,0.47866626545,2.0906169619911332
"CC(C)CCO[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
",3.10788,0.588041452316,2.87917018598758
"CSC1(CNC(=O)c2cnc3sc(C)cn3c2=O)CCOCC1
",1.70642,0.912947798595,3.2684292404294557
"CC(C)(O)c1cccc(C(C)(C)O)c1
",2.1414,0.759627368575,2.183826739538292
"Cc1ccc(OC[C@@H](C)NCc2nc(C)c(C)s2)cc1
",3.62546,0.85919223391,2.6232512838932127
"COc1cc(C)sc1C(=O)N(C)CC(=O)Nc1cccc(C)c1C
",3.39266,0.8848601164659999,2.2376578927474142
"Cc1ccc(NC(=O)CNc2cccc(C(=O)N3CCC[C@@H](O)C3)c2)cc1F
",2.78162,0.734908175993,2.5114590089607947
"CCc1ccsc1[C@H]([NH2+]C)[C@@H](C)c1ccccn1
",2.7435,0.8762665226019999,4.105547118047195
"Cc1sc2nc(CCC(=O)N3CCSC(C)(C)C3)[nH]c(=O)c2c1C
",2.88804,0.900916700487,2.9030803564375702
"O=C(/N=N\c1c(O)[nH]c2ccccc12)c1ccc2c(c1)OCO2
",3.5263,0.691272767446,2.7314995892769343
"CC(=O)c1cccc(NC(=O)CS[C@@H]2N=C3C(c4ccccc4)=CN=C3C(=O)N2C2CC2)c1
",3.7858,0.620235260054,3.503761137594074
"CC(=O)c1c(C)nsc1NC[C@H]1CC[NH+](C)C1
",0.6006199999999999,0.788155560114,4.8971172880481415
"O=C1CN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2N1
",4.3573,0.753913562695,2.4383352586944302
"Cc1cc2c(N3CC[NH+]4CCCC[C@@H]4C3)ncnc2s1
",1.25712,0.867931764784,4.619617454468727
"COCCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1F
",4.168,0.575022147043,2.4555470603524667
"CC[C@H]([NH2+]Cc1ccc(OC)c(C)c1)c1nccs1
",2.67482,0.8778655419700001,3.739316117007978
"Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)c3n[nH]c4ccccc34)CC2)c1
",1.75312,0.629279403034,2.308024479965381
"COCc1cccc(C(=O)NCc2cc(N(C)C)[nH+]c3ccccc23)c1
",2.7963,0.739072392749,2.995695185929357
"CSc1nc2ncn(CC(=O)Nc3ccc(Br)cc3F)c(=O)c2s1
",3.1152,0.637096863698,2.5638348705801466
"Cc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccc(F)cc1
",1.06992,0.922001403394,2.066476921637077
"CCSc1nnc(Sc2ccc(F)cc2[N+](=O)[O-])s1
",3.8486,0.458840423691,2.5121278985317748
"CC(=O)NC1CC[NH+](Cc2ccc(C)cc2C)CC1
",0.98684,0.847536470834,3.523889872406956
"COc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)ccc1F
",0.1606,0.877927408194,2.6228376075695365
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](Cc2cn3ccccc3c2C#N)C1
",1.80508,0.8697862635070001,4.5345309954588116
"COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OC
",1.3242,0.205600280574,2.2843466810810793
"C[C@@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
",0.1286,0.886891082962,3.1277363594759846
"COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
",2.5723,0.442406800985,3.05632242438913
"COc1cc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)cc1OC
",3.77484,0.85977959907,1.950815703494925
"Cc1nc(C)c(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C2CC2)o1
",4.40304,0.7938532981630001,2.4659933571867576
"O=S(=O)(Nc1ccccc1OCc1cscn1)c1ccc(F)cc1F
",3.8011,0.6827129597050001,2.245421117000044
"[NH3+]Cc1ncoc1-c1ccc(Br)c(F)c1
",1.9851,0.913187447248,3.360584767155565
"CCS(=O)(=O)CCNC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C
",2.4918,0.8446405150149999,2.6657940943126004
"Cc1nnc(SCC(=O)c2cccc(C(F)(F)F)c2)n1CC(N)=O
",2.06562,0.633282779902,2.3524851116823267
"O=C(NCc1cccnc1)C(=O)c1cccn1Cc1ccc(F)cc1
",2.5696,0.554091223493,2.187703159253566
"CCc1nn(C2CCC2)c2cc(Br)ccc12
",4.0862,0.779194986383,2.3599853984252555
"COC(=O)c1ccccc1CNc1ccc(C)c(-c2ncco2)c1
",4.0487199999999985,0.6918463081239999,2.2469866501438656
"COc1cccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)c1
",2.2272,0.825910121389,2.5883875386589437
"Cc1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)c(Br)c1
",2.48082,0.8903250554979999,2.301269003743064
"CCCCC(=O)Nc1nnc(C2CCCCC2)s1
",3.7145,0.859444519113,2.1132257810215016
"C[C@@H]1CCC[C@]1(C[NH3+])c1c(Cl)cccc1Cl
",3.2931,0.829128992582,3.89196077209304
"Cc1cc([N+](=O)[O-])cnc1N1CCC2(C1)OCCO2
",1.25142,0.5982653443,3.2862084247002863
"C[C@H](NC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C)c1ccccc1Cl
",3.1261,0.853193017758,3.203217447647285
"CCC(CC)N(CCO)C(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",1.1867,0.7212975899449999,3.890035473728074
"O=C(c1cccs1)[C@@H]1[C@H](c2ccc(O)cc2)NC(=S)N[C@@]1(O)C(F)(F)F
",2.7225,0.464764650251,3.718182326860342
"Nc1nc(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2sc3c(c12)CCCC3
",3.0891,0.478747950882,2.8037488881569987
"C[C@H]1CCN(C(=O)CCc2nc(C3CC3)no2)C[C@H]1O
",1.1089,0.904407091653,3.2470751700582223
"CC[C@@H]1CCC[C@H]([C@H]([NH3+])C(C)(C)N2CCOCC2)C1
",1.9241,0.851865280014,4.113973227598358
"Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(Cc2ccccc2)c1C
",1.41072,0.503293891082,2.585375280393894
"COc1cccc(C(=O)NCc2cccc(Cl)c2)c1F
",3.4177,0.918776852673,1.7558149712156137
"CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1
",1.27752,0.579676499531,2.5104780499468333
"COC(=O)/C=C/c1ccc(/C=C/C(=O)OC)c([N+](=O)[O-])c1
",1.9672,0.3579035507,2.362688154845125
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)c2ncc[n-]2)cc1C
",1.45654,0.932386657445,3.6755855577482883
"CCN(CC)c1ccc(/C=C2/C(=O)N(C[C@H]3CCCO3)C(=O)N=C2[O-])cc1
",1.8162,0.718144227885,3.46569968053066
"Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
",4.35912,0.524435505481,1.8232441460354885
"Cc1ccn2nc(N[C@@H]3CCC[C@H]3[NH3+])nc2c1
",0.6126199999999999,0.811661054533,4.109943421185521
"Nc1c(C(=O)NC(=O)c2ccccc2)cnn1-c1ccccc1
",2.0247,0.72793173949,1.907837675071736
"Cc1ccc(N2C(=O)[C@H]3N=NN(c4cccc(F)c4)[C@H]3C2=O)cc1F
",2.77102,0.783945410309,3.2783011053489224
"C=C(C)CN1N[C@H](OCC)N(C2=C([C@H]3N=NC=[NH+]3)C3=C(CC[C@H](C)C3)C2)C1=S
",1.9649,0.529066607117,5.648872498575383
"C[C@H]1CN(C(C)(C)CNC(=O)Cn2nc([O-])c3ccccc3c2=O)C[C@@H](C)O1
",0.4741,0.817319673594,3.648312898350428
"CC[C@@H](NC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1)[C@H]1CCCO1
",4.3689,0.707091921448,2.8435707760652456
"COC(=O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1
",2.2395,0.778739223623,1.8494407521140448
"O=[S@@](C[C@@H]1CCOC1)c1cccc(F)c1
",1.9698,0.79459365089,3.4482423337467054
"C[C@@H](NC(=O)Nc1ccc(N(C)C)cc1)c1ccc2c(c1)NC(=O)CO2
",2.9662,0.780674492551,2.667675658380912
"O=C(Nc1cccc(OCCn2cncn2)c1)c1c[nH]c2cccc(F)c12
",3.2298,0.540773925012,2.3626872081866086
"C[C@H]1CN(C[C@]2(C)CCCO2)[C@H](c2ccccc2)C[NH2+]1
",1.5643,0.915226441097,4.492802043330952
"CC(=O)N(C)c1nc(/C=C2\Cc3cc(C)ccc3C2=O)cs1
",3.2566200000000003,0.786800352443,2.7847773294440086
"CC[C@H](c1ccncc1)N(C)C(=O)N[C@H](Cc1ccc(F)cc1)C(C)C
",4.5805,0.753405128145,3.1559377652293468
"CSc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
",4.9248,0.599993661469,4.653943588974414
"O=C1C[C@H](C(=O)Nc2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1
",2.755,0.8859553022810001,3.186220149844732
"CC(=O)c1cccc(OC(=O)CCSc2ccccc2F)c1
",4.1161,0.334588009256,2.00841169465574
"O=C1COCC(=O)N1Cc1cnn(-c2ccccc2)n1
",0.1527,0.762604127066,2.519938076558546
"CN[C@]1(C#N)CCC[C@H]1CC[NH+]1CCC[C@@H](C)CC1
",1.3632799999999998,0.813532813021,5.544789462348748
"CC(C)N1C[C@@H](C(=O)N2C[C@H]3CC[C@]4(NC(=O)c5ccccc5N4)[C@H]3C2)CC1=O
",1.6635,0.80333536676,4.572625334279199
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(CSc2ncn[nH]2)cc1
",2.9958,0.440599054158,2.522905332472938
"Cc1cc(C(=O)O[C@H](C)C(=O)NC2CC2)c(C)n1C(C)C
",2.5097400000000003,0.847165870787,2.6413027752676133
"CCOc1cc(CNC(=O)N2CCCN(C(C)=O)CC2)ccn1
",1.2441,0.916414914155,2.168443914985668
"CN(C[C@@H](O)C(F)(F)F)c1cncc(C(N)=O)n1
",-0.0651,0.8179532957340001,3.387415714587214
"CCNS(=O)(=O)[C@H]1CCN(C(=O)/C=C/c2cccc3cccnc23)C1
",1.7882,0.831580671593,3.0798611326647976
"C[C@H]1CN(c2ccccc2C[NH+](C)CCNS(C)(=O)=O)C[C@H](C)O1
",-0.1359,0.736646443561,4.219252931842722
"O=C([O-])CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
",4.0483,0.452911164832,2.3083750868765467
"COC[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F)C(N)=O
",0.6848,0.824591867377,3.259992272392344
"Cc1cncc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1
",3.00074,0.630881077079,3.3607529321730607
"CCNC(=O)C1[C@H]2CCC[C@@H]12
",1.1686,0.6415044033089999,3.2702139223046807
"CC(C)[C@H](NC(=O)c1cccs1)C(=O)OCc1ccccn1
",2.6409,0.8286141721539999,2.5380507457239823
"C[C@H](O)c1ccc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1
",0.405,0.8365870734370001,2.6857046651273646
"CC[C@@H](c1ccccc1)S(=O)(=O)Cc1c(C)noc1C
",3.35754,0.8318475108969999,2.9481290761010044
"CCCNC(=O)c1ccc(NC(=O)NC[C@H](O)c2ccco2)cc1
",2.2745,0.6258625791219999,2.48387614640259
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC
",1.6686,0.661151069226,3.8911348045224017
"COCCn1ccc2ccc(NC(=O)N3CCC(n4cncn4)CC3)cc21
",2.7482,0.747179649137,2.560373478877944
"Cc1nc([C@H](C)[NH+](C)Cc2ccc(Sc3nncn3C)o2)c(C)s1
",2.4085400000000003,0.7278898854629999,4.559440189973842
"Nn1c(=O)c(-c2ccccc2)nn2cnnc12
",-0.3332,0.5961072256050001,2.682686362060336
"Cc1cccnc1C[NH+]1CCC[C@H](COc2ccccc2)C1
",2.26392,0.918133939579,3.8901002424198983
"CC(C)c1noc(-c2ccc(NC(=O)C=C3CCSCC3)cc2)n1
",4.2519,0.806540565343,2.7974354795753045
"Cc1n[nH]c([C@@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1
",0.02552,0.868191671339,3.3859333759969337
"Cc1cccnc1NC(=O)CN1C(=O)CSc2ccccc21
",2.46742,0.944717161115,2.181123357186758
"C[C@H]1C[C@H]1C(=O)N1CCN([C@H](C(=O)N2CCCC2)c2ccccc2)CC1
",2.1503,0.8341384358830001,3.0558855273522743
"Cc1cccnc1CNC(=O)N[C@@H](C)C(=O)N1CCCCC1
",1.59022,0.8947421742980001,2.5846184876594656
"Cc1ccc(O[C@H](C)CNC(=O)N2CCC([NH+]3CCCC3)CC2)cc1
",1.61502,0.858350150829,3.8638081532498467
"CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
",3.7745,0.861820715304,2.039375643309814
"CC1CCC([C@H](O)c2cccc(F)c2F)([NH+](C)C)CC1
",2.0916,0.8762903419939999,4.0184496355415655
"O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",3.5118,0.414254706696,2.600690183332107
"CC1CC[NH+](C2CCN(Cc3cccc(Br)c3)CC2)CC1
",2.7283,0.87472702718,3.4589656885280085
"COCc1cccc(NCc2cc(F)c(O)c(F)c2)c1
",3.4289,0.862542021892,2.104508103083745
"COc1nn(C)cc1-c1nnc(SC/C=C/c2ccccc2)n1C
",3.0297,0.638037395365,2.586947854157243
"Cc1cccc(-c2ccc(C[C@@H]3CN(C(=O)c4n[nH]c([O-])n4)CCNC3=O)cc2)c1
",1.28462,0.687848381673,3.402762255714795
"C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O
",2.1792,0.507826936835,6.11442738612234
"CCCS(=O)(=O)N1CCc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2C1
",2.7761,0.742506951796,2.7666309003958816
"COc1ccc2[nH]cc(CCN3C(=O)OC4(CCCCC4)[C@@]3(C)O)c2c1
",3.5826,0.854305609401,3.6094023672691153
"CC[C@H](C#N)OC(=O)[C@H](C)Oc1cc(C)ccc1Cl
",3.2611,0.7646315785600001,3.1721779206476697
"Clc1cccc(-c2n[nH]cc2C[NH2+]C2CC2)c1
",1.9559,0.8585099872930001,3.6972053573507613
"COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Br
",2.9642,0.732370391378,1.845530542785525
"CC[NH+]1CC[C@H](N(C)Cc2cnc(-c3ccccn3)s2)[C@H](C)C1
",1.9501,0.914219466374,4.592211649078285
"COCCOc1ccc(C[NH3+])cn1
",-0.1513,0.666225307845,2.9163507687198447
"CCN(C)c1ccc(C(=O)NCc2cccc(S(=O)(=O)NC)c2)cc1
",1.9808,0.794615721075,2.0335361860094188
"Cc1cccc(-n2ccnc(SCc3cccc(C(F)(F)F)c3)c2=O)c1
",4.85202,0.584047727403,2.2673816496322594
"C[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1ccccc1
",2.7583,0.799633551771,2.384870899259962
"CC(C)(C)[NH2+]C[C@@H](Cc1nccs1)c1ccc(Br)cc1
",3.5938,0.8518540846610001,3.7602875476294777
"Cc1nn(C)c(C)c1/C=N/Nc1nc(SCC(=O)NC(C)C)n[nH]1
",1.21774,0.397782115367,2.7849139228711373
"C[C@@H]1CCCC[NH+]1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
",2.5098,0.856245724383,4.100657825724447
"Nc1nc(CC(=O)N(CC(=O)[O-])CC(F)(F)F)cs1
",-0.5914,0.8150494914540001,3.1704692512168253
"O=C(COC1CCCC1)Oc1ccc(NC(=O)C2CC2)cc1
",2.8997,0.642707628298,1.9827629176263173
"Cn1nc2c(cc1=O)C[NH+](Cc1cc(Cl)cc(Cl)c1)CC2
",1.2283,0.912877770832,4.214790237635752
"O=C(NCc1ccncc1)NCc1[nH+]ccn1CCc1ccccc1
",1.9393,0.695885054208,2.96731090353631
"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@H](C)CCCO
",1.3425200000000002,0.589622745678,2.6848118996925088
"COc1ccc(C)cc1NC(=O)C(=O)N[C@@H](c1ncc(C)s1)C1CC1
",2.97454,0.7966007007800001,2.9702318990692462
"O=C(c1ccc[n+]([O-])c1)N1CCOc2ccc(C3=CCCCC3)cc2C1
",3.3122,0.605780950166,2.7455155218523264
"C#CCNCC(=O)N[C@H](CC)C(=O)[O-]
",-2.1461,0.398810659486,3.658487190915032
"CC(C)COCCNC(=O)CN1CCS(=O)(=O)CC1
",-0.4944,0.665866361624,2.4122726121635707
"Cc1nc(CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2C)sc1C
",2.0215400000000003,0.913369238423,3.578539343750304
"CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3
",4.5062,0.293644317198,2.5872883449071207
"Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])o3)nc2c1C
",4.65634,0.335976911818,2.602115015329856
"CSCC[C@H]1NC(=O)N(Cc2ccc(Br)cc2F)C1=O
",2.7617,0.8163776801739999,2.9139743907863203
"OCCC[NH2+][C@H]1CCO[C@]2(CCOC2)C1
",-0.7297,0.63646153987,5.399428906048403
"CCOc1ccc(C(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Br
",4.25242,0.435547292811,2.317160009565709
"CC1=NC(C)=C(c2csc(Nc3ccccn3)n2)C1
",3.8773,0.890721204714,2.8875334190489923
"Cc1nn(C)c(Cl)c1/C=C/C(=O)NCCN1C(=O)CNC1=O
",0.06312000000000001,0.607185206203,2.722317972571373
"O=C(Cn1c(-c2ccccn2)noc1=O)C12CC3CC(CC(C3)C1)C2
",2.6838,0.852066053939,3.8425549091982742
"Cc1c(C(=O)OCCCc2ccncc2)cnn1-c1ccccc1F
",3.50442,0.497838374001,2.1557877746381813
"[S-]c1nnc(-c2cccnc2)n1/N=C/c1ccccc1Br
",2.8906,0.52880316415,3.0051591311509585
"C[NH+](C)[C@@H](CNC(=O)c1ccc(-n2ccnn2)cc1)C1CC1
",-0.0798,0.8080229548510001,3.6757735745081015
"CCN1C(=O)/C(=C(/C#N)C(=O)Nc2cc(C)ccc2C)c2ccccc21
",3.58582,0.6654844348,2.3241217971559682
"O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1ccccc1Cl
",3.4645,0.902869113852,2.8272934633306783
"CCC(=O)N1CCCN(C(=O)NC[C@H](c2ccccc2)C(C)C)CC1
",3.0801,0.880688283733,2.6136859554476484
"C[C@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccco2)CC1
",2.6548,0.553426438344,2.7433280967285762
"COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C([O-])C(=O)N2Cc2ccco2)c1
",2.264,0.601577062007,3.1485996884554126
"O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccc(Cl)c2)[nH]n1
",5.0012,0.657169650078,2.103170357055763
"OCc1ccc(C[NH+]2CCC(OCCc3ccccc3)CC2)o1
",1.5785,0.8225204803749999,3.423027782023608
"CC(C)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1
",1.5187,0.8357509564650001,1.9901495232020885
"Cc1ccc(NC(=O)N[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl
",3.59762,0.6719848794580001,2.7589274443439145
"CC(C)[C@H](C)NC(=O)CS(=O)(=O)[C@@H](C)C(C)C
",1.6064,0.798480475099,3.4295905169469023
"CC(C)[NH+]1CCN(Cc2cccc(N)[nH+]2)CC1
",-0.8082,0.7546118620360001,4.966886774148247
"C[C@@H]1CCCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)C1
",2.239,0.835668578382,3.5176622425289885
"C[C@@H]1C[C@@H](C)CN(C(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)C1
",2.465,0.829796068139,2.901546621940513
"O=C(OCc1nnc(-c2ccccc2)o1)c1cc(-c2ccccc2)nn1-c1ccccc1
",4.9463,0.344998804177,2.1748166411813603
"Cc1sc2ncnc(NC[C@H]3CCCN(c4ncccn4)C3)c2c1C
",3.4266400000000004,0.758260529704,2.9539064672646003
"C[C@H](NC(=O)NCCNc1ccc(C(F)(F)F)cn1)[C@@H]1CCCO1
",2.379,0.691978576095,3.189890247379127
"COc1cccc2sc(NC(=O)c3ccc[n+]([O-])c3)nc12
",2.1906,0.595721537709,2.3906028512014004
"Cc1ccc(CN(C[C@@H]2CCCO2)C(=S)Nc2ccc(C)c(C)c2)o1
",4.58286,0.756932715461,2.778555173834896
"O=C(c1cscn1)N1CC[C@@H]2CCCC[C@@H]21
",2.5478,0.749046200915,3.1631779049601714
"O=C(Nc1ccccn1)C1CC[NH+]([C@H](C(=O)Nc2ccccc2)c2ccccc2)CC1
",2.695,0.576969285319,3.4010334862715457
"c1ccc(Cc2ccccc2OCc2ccon2)cc1
",3.8444,0.6805093722069999,2.0279757953914377
"C[C@H]1CCc2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc2C1
",2.4959,0.790697202398,2.8091193913928936
"C[C@@H](O)CCC(=O)N1CCO[C@H]2CCCC[C@@H]21
",1.3174,0.8194666759870001,3.3703179159869663
"O=C(Nc1ccccc1N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
",4.3655,0.659626290054,2.228498124566048
"CC1(C)[C@@H]2CC[C@@]1(C)[C@@](C#N)(Nc1ccccc1)C2
",4.20708,0.823884486493,4.586229652856061
"CC(C)C(=O)NCCNC(=O)[C@H]1CCCCC[C@H]1[NH3+]
",0.0656,0.500857144409,3.5239058879292573
"CCN(CC(C)C)C(=O)N[C@](C)(CC)C(=O)[O-]
",0.5925,0.75587418037,3.4408429980193063
"Cn1ncc2c(C(=O)NC3C4CC5CC(C4)CC3C5)cc(C3CC3)nc21
",3.4002,0.904456652495,3.783474110851995
"COC[C@H](Nc1snc(C)c1C#N)C(C)C
",2.4061,0.857071463252,3.4550669308830764
"COc1ccc(C)cc1CN(C)S(=O)(=O)c1ccc(Br)cc1Cl
",4.24022,0.700058302375,2.0969238920805324
"CCNC(=O)N[C@@H](CC)c1ccncc1
",1.8518,0.796501167372,2.504119706206792
"Cc1noc(C)c1C[C@@H](C)C(=O)N1CCCC(C)(C)c2ccccc21
",4.5746400000000005,0.785511680007,3.0336211967281086
"COc1cc(-c2nc(C(=O)NC[C@@H]3CCCO3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
",4.3177,0.408097799836,2.9606332999200835
"Cc1oc(-c2cccs2)nc1CC(=O)NCC(C)(C)[NH+]1C[C@@H](C)C[C@@H](C)C1
",2.70962,0.793616395186,4.48069210367674
"CC(C)C[C@@H](C[NH3+])C(=O)N1CCC(CC(=O)[O-])CC1
",-0.7308,0.720701748907,3.827409028018537
"CC[C@@H]1C[C@@H](C)CC[C@@H]1[NH2+]Cc1ccc(CS(=O)(=O)NC)cc1
",2.014,0.802106744585,4.214575962889473
"NC(=O)c1ccc(CSCCOc2cccc(F)c2)cc1
",3.2368,0.786381924343,1.8990482358167868
"C[NH2+][C@@H]1[C@H](N2CCC[C@H](C(F)(F)F)C2)CCC1(C)C
",2.0111,0.8235780544069999,4.579701239209388
"COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C1CC1
",2.96082,0.8698488563410001,2.4816022411218253
"CCO[C@H](CCNC(=O)[C@@H]1CC1(Cl)Cl)C1CCCC1
",3.2818,0.7206409518269999,3.5286668346748185
"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](O)[C@]2(C)O
",3.1118,0.633790196808,4.387887025721087
"CCC[C@@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
",3.4432,0.608288496033,4.428709363014766
"COc1ccc(-n2cnnc2SCC(=O)NC2[C@@H](C)CCC[C@@H]2C)cc1
",3.3089,0.771992032366,3.1403982122147944
"Cn1nc(C(=O)NCc2ccccn2)cc1NC(=O)CCc1ccccc1
",2.3164,0.675118816542,2.115041938169382
"COc1ccc(N[C@H](C)[C@@H](C)C(=O)[O-])cn1
",0.2766,0.7938694282340001,3.603479157196309
"CN(Cc1cc(-c2cccnc2)no1)C(=O)Cc1ccc2c(c1)OCO2
",2.6664,0.7005109400030001,2.384123619018318
"C=CCCOc1cc(Br)ccc1OC
",3.4126,0.582045277064,1.9481717099524936
"CN1C(=O)CC[C@@H](C(=O)NC2CC2)[C@@H]1c1cccs1
",1.9362,0.92356206682,3.1817233658794635
"C[C@@H](N[C@@H]1C[NH+]2CCC1CC2)c1ccoc1
",0.6073,0.797518829769,5.75123908579951
"Cc1cscc1C(=O)N=[N+]=[N-]
",2.50702,0.359246531818,3.4266772593741535
"O=C(C[C@@H]1CCCN1C(=O)CCn1ccccc1=O)c1ccccc1
",2.5024,0.7596199973190001,2.6241850763267696
"COc1cc(F)cc(CNC(=O)N[C@@H]2C[C@@H]2c2ccccc2)c1
",3.1896,0.877229421557,2.749625146641618
"Cn1ccnc1COC(=O)c1ccc(OCC2CC2)nc1
",1.9609,0.763987384008,2.341409774278324
"CCc1onc(C)c1NC(=O)N[C@H](c1ccccc1)C1CCC1
",4.20832,0.8341960938490001,2.8976558616446724
"CCc1nnc2c(=O)n(CC(=O)Nc3ccccc3)c3ccccc3n12
",2.2453,0.615256232473,2.180166104848276
"CC(C)C[C@@H](C)NC(=O)c1cccc(Br)c1
",3.6135,0.875766565448,2.223593227841929
"CC[C@@H](O)[C@@H]1CCCC[NH+]1Cc1ccccc1N1CC[NH+](CC)CC1
",0.1197,0.70112833746,5.352022762630744
"Cc1ccccc1-n1cnnc1SCC(=O)N(C(C)C)C1CCCC1
",3.84742,0.712943944269,2.4259145081159708
"COc1ccc(NC(=O)C2CC2)cc1OCc1ccc2ccccc2n1
",4.1709,0.697871407993,1.9183630279251995
"CC[C@@](C)([C@@H](Cc1ccc(Cl)cc1)NC)[NH+]1CCCC1
",2.3179,0.824500740621,4.35057901621207
"C[C@@H](NC(=O)N[C@H]1CCCCC[C@H]1CO)c1ccc(Cl)s1
",3.7029,0.716491444103,3.312393438933208
"CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12
",4.2511,0.664368923733,3.1689770887236577
"C[C@@H]1CCN(C(=O)NCc2ccc3c(c2)CCCN3C)C[C@@H]1O
",1.9813,0.8814994653210001,3.0966790250708804
"Cc1cc(C(=O)NNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)o1
",2.41834,0.779106265205,2.3252562878413947
"C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(-c4cc(OC)ccc4OC)n[nH]3)cc21
",4.2838,0.47299321667,2.7105267786449008
"Cc1cc2nccc(C3CCC(CNC(=O)C[NH+]4Cc5ccccc5C4)CC3)n2n1
",2.02642,0.6873104022319999,3.5660397670039248
"Cc1ccccc1-c1ccccc1C
",3.97044,0.603995964061,1.264311220354946
"COc1ccc([C@H](C#N)N2CCN(C(=O)COc3ccccc3)CC2)cc1
",2.48308,0.7861258283370001,2.5120083226982093
"CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccccc2OC)C1
",4.2447,0.605749594149,2.8515671893877883
"CC(=O)Nc1ccc(CN(C)[C@H](C)CC#N)cc1
",2.37898,0.8666424585510001,2.514513473363392
"C[NH+](CC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCc2ccccc21
",1.69898,0.910297727969,3.7041244473409183
"O=c1[nH]c2ccccc2nc1/C=C/c1cccc(F)c1
",3.2326,0.761467902765,2.152847890882155
"CN(CCC#N)C(=O)CC[NH+]1CCC[C@H](N2CCCC2=O)C1
",-0.58172,0.743102092551,4.496423010123658
"Cc1cc(Br)cc(C(=O)[O-])c1Br
",1.88352,0.797876183117,3.0172616606634204
"CC[C@H](c1ccccc1)[S@@](=O)CC(=O)Nc1ccc(Cl)cc1
",4.1785,0.82675554021,2.9861537793544297
"Clc1cccc(CSc2nnc3n2CCCCC3)c1
",3.9502,0.77553294119,2.1510909764915507
"O=C(Cn1cc(Cl)c(=O)[nH]c1=O)N[C@@H](c1ccccc1)C1CCCC1
",2.2377,0.85823063663,2.7683207209638248
"CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCCC2)cc1
",1.2118,0.862281811543,2.488544362279752
"CCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21
",0.1422,0.73895430509,3.7776657379091914
"O=C(Cc1ccc(Cl)cc1)c1cccc(I)c1
",4.37,0.564531310243,1.7611300433790191
"O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCCCC1
",3.5494,0.479689199938,1.9353512594844275
"COC(=O)CN(CC(C)C)c1ncnc2cccc(F)c12
",2.4043,0.7919812343420001,2.485818156241189
"Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccccc3)CC2)cc1
",5.0688,0.5667073044950001,2.0608130247806304
"C[C@H]1CCN(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)[C@H](C)C1
",-0.0917,0.7701403158490001,4.497235136651608
"CC1(C)C([NH2+][C@H]2CCCCNC2=O)C1(C)C
",0.6531,0.724952854807,4.252358139674284
"Cc1c(Br)cccc1C(=O)N(C)[C@H](C)c1ccco1
",4.18372,0.815800725755,2.691101126869912
"C[C@@H](CCO)SCc1cccc(/C=C/C(=O)[O-])c1
",1.4538,0.7657359521520001,3.31208680460358
"C[C@@H](Sc1ccccn1)C(=O)NCc1ccc(CN2CCCC2=O)cc1
",3.0010000000000003,0.754433953102,2.589283944998405
"O=C(NCc1cccs1)c1nn(-c2ccccc2)cc1[O-]
",1.9374,0.804520486822,2.542851943256885
"CCc1ccc(C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
",3.93454,0.629943603804,2.253020696566999
"O=C1/C(=C/c2ccc(O)c(Br)c2)NC(=S)N1C1CCCCC1
",3.545,0.5935215601680001,2.57946504453167
"NC(=O)c1cnc2n1CCN(C(=O)C[C@@H](c1ccccc1)c1ccco1)C2
",2.1394,0.753043676029,3.1108278493254264
"N#C[C@@]1([C@@H](O)c2ccc(F)cc2)CCCc2ccccc21
",3.65698,0.888338322811,3.3278830500440097
"Oc1ccccc1/C=N/N1CCCCC1
",2.212,0.751699547311,2.276653748174546
"CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C)CC3)cc2c1
",0.1757,0.584784895993,4.175695886647975
"C[C@@H]1Cc2cc(C(=O)NC3(C(=O)[O-])CCCCC3)ccc2N1S(C)(=O)=O
",0.5798,0.839196314303,3.3019702635249493
"COc1c(C)c[nH+]c(CN2CCC([NH+](C)CCc3c(C)noc3C)CC2)c1C
",1.45278,0.787968400595,4.678350852268412
"c1snnc1C[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",-0.5353,0.8169579041889999,4.7154824367917625
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2scnc2C2CC2)C1
",3.0719,0.783493308195,3.375486799937148
"O[C@@H](Cc1nc2ccccc2s1)c1cccc(Cl)c1Cl
",4.8792,0.71251485074,2.6103897165132253
"C[C@@H]1Oc2ccc(C(=O)C3CCN(CC[NH+](C)C)CC3)cc2NC1=O
",0.4452,0.7759441001180001,3.6265696917113845
"COc1ccc(N(C(=O)c2ccc(N3CCOCC3)cc2)C(C)C)cc1F
",3.7261,0.779324597374,2.164289119732759
"COc1cccc(C2=NC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)NC2=O)c1
",1.9753,0.844977907431,2.9968465996787685
"Nc1ccc2c(N3CCC4(CCCCC4)C3)ncnc2n1
",2.7676,0.86631816705,3.1185285772076075
"O=C(Cn1ccc(C(F)(F)F)n1)N(Cc1cccc(F)c1)C1CC1
",3.2322,0.771074040628,2.3821251116823263
"COc1ccc(N2CCN(C(=O)[C@H]3N=NC4=C3CCc3cc(OC)ccc34)CC2)cc1
",3.5443,0.743734091171,3.14585292836791
"Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C[C@H]1CCCO1
",4.9584,0.34783690546,3.2213037437619563
"COC(=O)c1ccc(C(=O)Nc2ccccc2C(C)(C)C)nc1
",3.418,0.8638445693160001,1.940799113633174
"CC[C@@H]1CN(C(=O)N[C@@H](C)c2c(C)nn(C)c2C)CCS1
",2.6349400000000003,0.930406296806,3.626149973120934
"Cc1ccc(CNC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)cc1
",2.94352,0.934810561823,2.5278575292078784
"CN(Cc1ccc(Br)cc1)C(=O)c1nn(-c2ccccc2F)c2c1CCC2
",4.5348,0.5856152543550001,2.2715962915083505
"C[S@@](=O)c1ccc(CNCC(C)(C)c2ccc(F)cc2)cc1
",3.6305,0.8578930056,2.7295068820783723
"C[C@@H]1CN(C(=O)c2cnn3c(-c4ccccc4)ccnc23)c2ccccc21
",4.1602,0.521992716348,2.8161517201965225
"CCc1cccc(CC)c1NC(=O)Nc1cnn(Cc2ccncc2)c1
",4.0952,0.6774220202410001,2.2430553356175067
"C[C@H](CNC(=O)N(C)C[C@H]1CCC[NH+](C)C1)c1ccc(F)cc1F
",1.6344,0.847126610097,4.364509575199365
"CC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)C2
",2.5836,0.5877063173170001,4.762538919458891
"N#Cc1cccc(C(=O)N2CCC[C@H]2c2cccs2)c1
",3.5970800000000005,0.823278136995,2.5455687336848034
"Cc1nnc2ccc(NCc3ccc([N+](=O)[O-])cc3)nn12
",1.95302,0.583740830487,2.279222081970632
"CS[C@H]1CCCC[C@@H]1[NH2+]CCc1nc(-c2ccc(Cl)cc2)no1
",3.1701,0.8548004267329999,3.9672672508061098
"CCOc1ccc(O)c([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2OC)c1
",4.5792,0.580904843182,2.795017089207072
"COc1ccc(NC(=O)NCC2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
",2.9652,0.7053600676109999,3.0403857251516313
"CN(Cc1ccccc1Cl)C(=O)Nc1ccc2c(c1)NC(=O)CS2
",4.0481,0.835028628645,2.3019633469764433
"O=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1
",3.2657,0.7432153682770001,2.5705006955529304
"CC/[NH+]=C(/NCc1ccc(C)cc1C)N1CC[C@@H](O)C1
",-0.08386,0.5506656242600001,3.586426833343763
"C[C@@H](CNc1cnn(C)c(=O)c1Br)Oc1cccc(F)c1
",2.5613,0.892952485995,2.9309562404231464
"Nc1ccccc1Sc1ccc2[nH]c(=S)[nH]c2c1
",3.95889,0.472308646282,2.5053994496605534
"Cc1cc(C)c(C(=O)N(C)CC(=O)Nc2cccc(C)n2)c(C)c1
",3.02598,0.929394080862,2.1759040465935677
"COC(=O)[C@H]1CCCCN1Cc1cccc(C(=O)NCc2ccco2)c1
",2.7371,0.8018913936859999,2.526732560383019
"C[C@@H]([NH2+]Cc1ccc(OC(F)F)cc1)c1cccc(N2CCCC2)c1
",3.7128,0.8039234781360001,3.302663922480616
"Cc1cc(N2CCO[C@H]3CCC[C@@H]32)c([C@@H](C)O)cc1F
",2.94512,0.894879200996,3.5512793548125723
"COc1ccc2c(c1)CCN(C(=O)c1ccnc(-n3cnnc3)c1)CC2
",1.9119,0.726494390106,2.437538801204552
"COc1ccc([C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCCC(C)C)cc1
",4.3667,0.6819894495800001,2.878071044767614
"Cc1cc(C)cc(-n2ccnc2SC/C([O-])=N/S(=O)(=O)c2cccc3ncccc23)c1
",3.27714,0.249101021124,2.985429402903097
"O=C(c1ccc(F)cc1)N1CCC(c2cnn(-c3ccccc3)c2)CC1
",4.0312,0.69013815443,2.058533133188355
"CCCOc1ccc(N[C@H](C)[C@H](C)C(=O)[O-])cc1
",1.6618,0.805790131125,3.1995271162003007
"C[C@@H](Nc1ccccc1[N+](=O)[O-])C(=O)N(C)C
",1.4834,0.641630647837,2.4774742681445296
"C[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccn1
",3.4514,0.915447943192,2.394555770796673
"Cc1ccc(Cc2cnc(NC(=O)c3cc(C)c(C)c(S(=O)(=O)N(C)C)c3)s2)cc1F
",4.30086,0.5691198899109999,2.4547811761298703
"CCOC(=O)N1CCN(C(=O)C[C@H](C(=O)N2CCc3ccccc32)n2ccnc2)CC1
",1.7043,0.733511342341,3.0273977857577123
"CON(C)C(=O)c1ccc(NC(=O)[C@H]2CCCS2)cc1
",2.1541,0.8675204070479999,2.805486448728379
"CCCn1cc[nH+]c1CCC[C@H](C)Cl
",2.6622,0.647972987077,4.566606141818598
"CCOC(=O)C/C(C)=N/NC(=O)c1sc2ccccc2c1Cl
",3.6136,0.501021675654,2.3499967493683456
"O=c1oc2cc(OC[C@H](O)CN3CCN(c4ccc(F)cc4)CC3)ccc2c2c1CCC2
",2.9827,0.591288991193,2.8179050118264626
"Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1
",4.16352,0.876202493555,2.0136422179591484
"Cc1cccc(O[C@H](C)CNC(=O)N[C@H](C)c2ccc(NC(N)=O)cc2)c1
",3.31332,0.5900055696050001,2.8174015452960166
"CC(=O)Nc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1
",4.25082,0.759604199552,1.6954754378929344
"O=S(=O)(c1cccc2nsnc12)N1CCN(c2nc3cccnc3s2)CC1
",2.2069,0.504967776805,2.581265397086316
"CC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)[nH]c([O-])n1
",0.7624,0.793052594062,2.6777342025914166
"CCNC(=O)[C@@H](C)Oc1ccc(C[NH2+]C2CC2)cc1
",0.8158,0.777197742303,3.4546771232972864
"CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2csnn2)NC(=O)N1
",2.4581,0.792230615893,3.1431758616446714
"COc1ccc(C(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)N1CCCCC1
",1.7786,0.8165081176250001,2.5060113545618137
"C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)Cc1cccc(F)c1
",2.0437,0.929746038259,2.6467064402752936
"Brc1cnc(NC2CC2)cn1
",1.8134,0.820866295546,2.5383750261235316
"CC(=O)Nc1c(C)cc(NC(=O)C(=O)N[C@@H](C)C(C)C)cc1C
",2.36104,0.7451701831049999,2.6436151515854998
"COCCN1[C@H](C)C[NH+](Cc2ccc(Oc3cnccn3)cc2)C[C@H]1C
",1.3928,0.8202341073620001,4.178754919075502
"CN(CCOCC1CC1)c1cc(Br)ccc1N
",2.8941,0.642931250982,2.4044413772579047
"Cc1cc(OCC(=O)Nc2ccc(C)c(C)c2)no1
",2.61736,0.914569693135,2.0145650538293065
"CCOc1ccc(CNC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)cc1
",3.85222,0.541999164197,2.9558393001946275
"Cn1ccnc(NC(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)c1=O
",2.8293,0.929594633727,3.1679162168112067
"O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(F)(F)F)c1ccc(F)cc1
",3.3266,0.53882592,2.5762756847482766
"CCCOc1ccc(/C=N\NC(=O)c2ccn(C)n2)cc1
",1.9728,0.655328856228,2.1439890050475547
"Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c1
",5.01732,0.306434461469,2.4104634793686426
"C[C@@H](O)CCC(=O)N(C)Cc1ccncc1
",1.2009999999999998,0.824078098508,2.5716823154984603
"Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@@H](c1ccccc1C(F)(F)F)CC(O)=N2
",4.06924,0.501406946198,3.5888264031689707
"C[C@@H]1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCO1
",1.332,0.671165087943,2.8658322193828187
"CC(C)NC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1
",0.2603,0.8925998851520001,2.971455922120759
"C[C@@H](SCc1ccccc1)C(=O)NC[C@H]1Cc2ccccc2O1
",3.4282,0.865037199622,2.7782153564318275
"Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(SCc3cscn3)cc2)cc1
",4.45452,0.558246755606,2.224943313893432
"O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1
",3.0402,0.595328063301,2.5377740327381897
"Cc1ccc(CCNC(=O)CC2CN(C(=O)OC(C)(C)C)C2)c(C)c1
",3.2191400000000003,0.876744873875,2.1801217298620617
"CCOCCNC(=O)C1CCOCC1
",0.5657,0.6740373209620001,2.030389816461369
"O=C(C1CCCCC1)N1CCN(C(=O)C2CCCCC2)CC1
",2.8178,0.781682056946,1.8199796058231497
"O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)N1CC[C@@H]2CCCC[C@H]21
",1.9171,0.84574046477,3.2375651747783287
"CC(C)[C@@H](NC(=O)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1)c1ccccc1
",2.8935,0.906392235569,3.0292600536006447
"CC(C)c1nc([C@H](C)NC(=O)C[C@H]2SC(N)=NC2=O)cs1
",1.7905,0.8656330095129999,3.548456045995427
"O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccnc1
",2.7318,0.576556280908,2.068936167204603
"CCOc1ccc(F)c(C(=O)NC2CCN(C(=O)OC)CC2)c1F
",2.3241,0.913060802906,2.2218181186753334
"Cc1ccccc1N1C(=O)C2=CN=NC2=N[C@@H]1SCc1ccc(C(F)(F)F)cc1
",5.32562,0.6537832688849999,3.6395897560428345
"CC[C@H](C)[C@H]1NN=C2CC[NH+](Cc3ccc(Sc4ncn[nH]4)o3)C[C@H]21
",1.3276,0.7309378702699999,5.483502432907442
"C[NH2+][C@H](c1cccc(F)c1)c1cc(C)cc(F)c1
",2.55582,0.8576515878540001,3.4166308046035807
"C[C@@H](Sc1nnc(-c2cccs2)o1)c1nnnn1-c1ccccc1
",3.6271,0.491906406325,2.9479373917024425
"CN(Cc1nc2ccccc2o1)c1ccc([N+](=O)[O-])cc1
",3.3724,0.531482783285,2.1644813127398606
"COC(=O)N1CCC[C@@H]1C(=O)NCc1ccc[nH]1
",0.8617,0.849431076674,2.822748361164667
"CC[C@@H]([NH2+]C)c1ccn(Cc2ccc(Br)s2)c1
",3.0047,0.867011697428,4.1924408066060685
"C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(Cl)c1Oc1cccnc1
",2.9904,0.8262164098229999,3.0506372048992176
"CC(=O)[C@@H]1C[C@H](CC(=O)NC(=S)Nc2c(C)cc(C)cc2C)C1(C)C
",4.06626,0.765719064525,3.3614058406136564
"COC(=O)[C@@H]([NH2+]C1CCCC1)c1ccccc1F
",1.5458,0.8337493748389999,3.686327546685028
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](NC1CCCC1)C(Cl)(Cl)Cl
",2.1758,0.526734968657,3.211497639825989
"CC(C)c1noc(CCNC(=O)[C@H]2CCCN2C(=O)Nc2ccccc2)n1
",2.5482,0.811139103169,2.6781555062838542
"CC(C)CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)C1
",4.6068,0.611329001277,2.4840678902383715
"Cc1c[nH]c(C(=O)N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])c1
",-0.81608,0.779347050814,4.4239907852802025
"CC(C)N1C(=O)NC(=N)[C@]12CC[C@@H](C)C[C@H]2C
",2.59217,0.721411539657,4.8720773330601705
"O=C(NNS(=O)(=O)c1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1
",1.933,0.626294784016,2.2542925879559874
"COc1cc(C#N)ccc1OC(=O)c1cc(F)c(F)cc1Cl
",3.71768,0.476679885002,2.092091818725219
"COc1ccc(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)c([N+](=O)[O-])c1
",2.83752,0.587491799181,2.0541718513271494
"O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1
",2.7108,0.607278523283,3.0822065466574533
"CC[NH+](CC)C(CC)(CC)[C@H](N)c1ccc(F)c(F)c1F
",2.5872,0.743406961225,4.25805522282006
"COCC[NH2+]CC(=O)N1CCC[C@H](c2cc[nH]n2)C1
",-0.6745,0.700173538151,4.354705860597722
"Fc1ccccc1SCC[NH2+]Cc1ccco1
",2.2744,0.632385905521,3.2506690433790184
"O=C(Nc1cccs1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
",4.622,0.493245155687,2.4175389074095186
"C[C@H](C(=O)N(C)CC(=O)NC1CC1)N1CC[NH+](C)CC1
",-2.0578,0.647959227712,3.9665675842595154
"COc1ccc(Cl)cc1NC(=O)[C@H](C)Nc1ccc2c(c1)CCC2
",4.2764,0.816141462768,2.4002046531899186
"C[C@@H](Cc1cccs1)N(C)S(=O)(=O)c1ccc(O)cc1
",2.7054,0.91922065702,2.645902782394712
"Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CCC1CCCCC1
",4.98634,0.758640673469,2.087400591334763
"Cc1ccc([C@H](C)NC(=O)C2=NN(c3ccccc3)C(=O)CN2)o1
",1.71512,0.90238280327,3.1387849699320025
"COc1ccc([S@](=O)Nc2ccccc2)c(OC)c1C
",3.14692,0.907701946296,2.8376688663107963
"CCN(CC)C(=O)N1CCC(C(=O)Nc2nncs2)CC1
",1.6504,0.924505991208,2.4023951197802784
"CCCC[C@@H](CC)C(=O)Nc1ccccc1O
",3.5471,0.723156659288,2.3139025496502583
"Cc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1-c1ccccc1
",0.82942,0.598117034062,2.515652671760815
"Fc1cc(NCc2nnnn2C2CC2)ccc1Cl
",2.4126,0.924380527371,2.322032620562052
"COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)cc1
",3.4048,0.673635475808,3.0170795419540424
"CC[C@@]1(C)NC(=O)[C@H](C(C)C)N(Cc2cscc2C)C1=O
",2.7082200000000003,0.92524553847,3.769709863230823
"CCCCCCN1C(=O)C2(OCCO2)c2cccc(Cl)c21
",3.4665,0.764921691909,2.9908774605822988
"Fc1cccc(CN[C@@H](c2ccccc2)c2ccccn2)c1Cl
",4.7533,0.699018375759,2.5151732686922745
"COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
",3.35152,0.551299451382,2.1284877913469855
"CCC(=O)Nc1ccc(NC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1
",3.7941,0.54555884076,2.45331551256597
"Cc1cc(CCNC(=O)Nc2cccc(C(F)(F)F)c2)on1
",3.36602,0.8919008028659999,2.157846181903025
"Cc1ccc2c(c1C)[C@H]([NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1)CCO2
",2.08984,0.911499150175,4.333632938849411
"Cc1c(C#N)c(NC(=O)CSc2ccc(F)cc2)n(Cc2ccco2)c1C
",4.48782,0.609205829033,2.3975931683157548
"CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1cccnc1
",3.3027,0.673595113176,3.1545024364194125
"CCc1ccc([C@@H]2CCCCN2C(=O)C[C@H](O)c2ccccc2)o1
",4.0193,0.8699649950980001,3.0312823004914904
"C[C@@H]1OCC[C@@H]1C(=O)N(C)CC[NH+](C)C
",-0.9857,0.6863470476160001,4.806118702261911
"CC(=O)Nc1cccc([C@@H](C)NC[C@@H](C)c2nc(-c3ccccc3)no2)c1
",4.1493,0.632869500617,2.9172161307105995
"CC[NH+]1CCC(NC(=O)N[C@@H](C)c2ccc(Cl)s2)CC1
",1.8289,0.7847896527789999,4.120648536640466
"CC1(C)NC(=O)N(CCCCSc2ccc(Cl)cc2)C1=O
",3.5427,0.48226975578,2.245150516983893
"C[C@@H]1CN(CC(=O)NC(=O)Cc2ccccc2)CC[C@@H]1[NH3+]
",-0.1758,0.833823155234,3.3396284607350135
"CS[C@H]1CC[C@@H](NC(=O)CN(CCc2ccccc2)C(C)=O)C1
",2.4779,0.832598413907,3.085525415603425
"COC[C@H]([NH2+]Cc1cccc2c1OCCCO2)c1ccc(C)o1
",2.2004200000000003,0.889542687119,3.801290834708348
"COc1ccc(Cl)cc1NC(=O)N1CCn2cccc2[C@@H]1Cc1ccccc1
",4.9816,0.648198283143,2.7088063420777484
"CC[NH+]1CCC[C@@H]1c1cccc(N(C)C)c1
",1.4923,0.817043933124,4.473390212652482
"C[C@@H](CO)S(=O)(=O)N(C)C[C@@H]1CCC[NH+]1C
",-1.6941,0.649988398898,5.238206265538698
"Cc1nc2ccccc2n1CC[NH2+][C@@H]1CS[C@@H](C)C1
",1.80212,0.93037971398,4.24971473677272
"COc1ccc(Cc2nnc(SCc3nc4c(C)cccc4c(=O)[nH]3)o2)cc1
",3.50622,0.488868772818,2.4365613908165096
"CCN(C)C(=O)c1oc2ccccc2c1C[NH+](C)C
",1.1692,0.908120150291,3.2767385884949314
"CCn1c(CNC(=O)c2cccc(-c3nnnn3C)c2)nc2ccccc21
",2.1767,0.590153890467,2.2306022931989684
"Fc1ccc(-c2n[nH]cc2CNc2ncccn2)cc1
",2.6179,0.761403062792,2.557048520293653
"[NH3+]Cc1ccc(OCCCn2cncn2)cc1
",0.4891,0.753244592214,2.688803197225172
"C[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1
",3.0793,0.8011092339399999,2.333137407590605
"COC(=O)c1cc(CNC(=O)c2cc3c(s2)CCC3)oc1C
",2.85482,0.8734718432619999,2.36533650855152
"CC(C)(C)c1ccc(OCC(=O)NN=C2CCCC2)cc1
",3.4091,0.845785673168,2.1542720428572006
"O=C(Cn1cnc2cc(C(=O)NC3CC3)ccc2c1=O)Nc1ccc(F)cc1F
",2.2056,0.691191774315,2.122093981350286
"COc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
",4.3689,0.602453970532,1.901871710825876
"Cc1ccc(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)c(F)c1
",0.55852,0.8247316268089999,3.6587913908878367
"CNC(=O)[C@@H]1CCN(C(=O)c2cscn2)C1
",0.3512,0.8279601931470001,2.8122915462676907
"COc1ccc(C[NH2+]Cc2nc(C)c(C)s2)c(OC)c1
",2.04074,0.890592411532,3.17622760857825
"C[C@H](CC(=O)Oc1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1
",3.0361,0.588445428206,2.374205105678607
"CC[C@](C)(NC(=O)N(C)Cc1cccc(C)c1)C(=O)[O-]
",1.05502,0.886066811269,3.0758690840176177
"N#CCN(CC#N)[C@H]1CCCC[C@@H]1C1CCCCC1
",3.47466,0.710412697462,3.5906453661433506
"O=C(c1ccccc1O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
",1.8171,0.8845473011660001,1.9829506433098127
"CN1CCO[C@H](CNc2cc(F)ccc2F)C1
",1.7073,0.8797817845489999,2.7084677296829915
"CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)CC1
",3.84586,0.6549668405269999,2.628443264041959
"COCCOC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1
",1.7899,0.6183893538490001,2.5389071254201063
"C[C@H]1CN(c2ccccc2C[NH+](C)C[C@@H]2CCOC2)C[C@@H](C)O1
",1.3514,0.89695257325,4.365601737019509
"CCC[C@@H]1CCCC(C(=O)Nc2ccc(C)cc2)=C1[O-]
",3.14812,0.902514331227,3.049314745431676
"COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2ccccc2F)ccc1O
",2.9911,0.7495791695630001,4.377179089127919
"CN(C)[C@@H](CNS(=O)(=O)c1ccccc1C(F)(F)F)c1cccs1
",3.3481,0.8231533791410001,2.770835993252572
"Cc1ncc([C@H](C)N[C@@H](Cc2ccccc2)C(=O)N(C)C)s1
",2.80162,0.885265940213,3.1036836821327722
"O=C(NC[C@@H](C(=O)N1CCOCC1)c1ccccc1)[C@@H](O)c1ccccc1
",1.4788,0.817515681569,2.8519672257693887
"COc1cccc(/C(C)=C/C(=O)N(C)CC(=O)NC(C)C)c1
",2.0815,0.822166083709,2.2398526922584647
"Nc1nc(C2CCCCCC2)nc([C@H]2CSCCS2)n1
",3.4127,0.82742176919,3.5240491140291805
"COc1ccc([C@@H](CC(=O)Nc2cccc(C)c2Cl)NC(C)=O)cc1
",3.86302,0.795176723584,2.4270854107749305
"Cc1nc2c(s1)[C@H]([NH2+][C@@H]1CCc3n[nH]cc3C1)CCC2
",1.67292,0.8906244871879999,5.058646137649953
"O=C(NCc1cccs1)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1
",4.9221,0.449959412404,2.5143009986150773
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3
",3.5534,0.489276304238,3.3181959994847148
"O=C(NCC(=O)N1CCCCC1)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",0.5259,0.830709061988,2.757741744992092
"N#Cc1cccc(/C=C/C(=O)C2CCCCC2)c1
",3.72088,0.73277120875,2.215263946701974
"Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2C)c(C)n1C
",3.41244,0.516806699682,2.175803642107125
"O=C(N[C@H]1CCc2c(O)cccc21)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",2.0587,0.671239704549,4.431637453164727
"COC[C@](C)(NC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1
",2.9214,0.866848810639,3.101239634135089
"Cc1cc(C(=O)CCC(=O)NCc2ccccc2)c(C)s1
",3.64424,0.806155748553,1.91866917453908
"Cc1cc([O-])n/c(=N/S(=O)(=O)c2ccc(Cl)cc2)[nH]1
",0.7347199999999999,0.89854678422,3.2077021979623868
"Cn1c(CS(=O)(=O)CCc2cccs2)nnc1C1CC1
",1.9115,0.822143407424,2.6830201909958333
"CCc1cccc(NC(=O)Cn2cnc3c(-c4cccc(C)c4)nsc3c2=O)c1
",4.02952,0.525216513117,2.3763581559975915
"CN(C)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2o1
",1.9163,0.485776361749,2.3496640322819147
"CC(=O)Nc1cc(N[C@@H](C)C(=O)Nc2cccc(Br)c2)ccc1F
",3.9857,0.693450243825,2.394546364419867
"C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21
",2.0295,0.807975803724,3.093194089659118
"CCCc1nn(C)c2c1nc(CCl)n2Cc1cccs1
",3.5709,0.659038429592,2.915284216444069
"c1cc(CCCNc2ccc(-c3nc(C4CC4)no3)c[nH+]2)ccn1
",2.8678,0.671610581223,3.3025992178578414
"O=C(Nc1cc(F)c(F)cc1F)c1cccc(C(F)(F)F)c1F
",4.5141,0.606108438257,2.1659612105526485
"CCOCCCNC(=O)c1ccc(N)c(C)c1
",1.7336200000000002,0.588238133504,1.8379097896965304
"Cc1ccccc1OC[C@H]1CCCN(C(=O)c2cc3n(n2)CC[NH2+]C3)C1
",1.19972,0.907308100258,3.6302060421643967
"Cc1nc(C)c(CNCc2cccc(OC(C)C)c2)s1
",3.83694,0.850019086531,2.172455630556273
"CCCC[NH+](C)CCn1cc(N)ccc1=O
",-0.2547,0.723458961291,4.154958539274683
"Cn1cc(N2CCC[C@H](Nc3cccc4c3CCCC4)C2=O)cn1
",2.9064,0.936375250155,2.979826644140146
"O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)Nc1cccc(Cl)c1
",4.1565,0.6980141269490001,2.698788073716422
"CCOCc1ccccc1CNC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",2.3781,0.7742792754719999,3.12241319326101
"COC(=O)c1cc(C[NH+](C)CC(=O)Nc2ccc(C)cn2)c[nH]1
",0.15812,0.679301303321,3.8546512573547296
"O=C(NNc1ccc(F)cc1F)c1ccc2c(c1)CCCC2
",3.6005,0.829222845862,2.047013467076868
"CC(C)(C)c1n[nH]c(C(=O)Nc2ccc3c(c2)CCN3)n1
",2.3225,0.791584879394,2.7218869059602007
"C[C@H]1CN(Cc2csc(CS(C)(=O)=O)n2)c2ccccc21
",2.8114,0.862717421127,3.0354053614949437
"CCc1nn(C)c(CC)c1C[NH2+][C@@H](C)c1c(C)nn(C)c1C
",1.71984,0.8901397040119999,4.068790443751486
"Cc1nc(C)c(C[S@@](=O)[C@@H](C)C(=O)Nc2cccc(Cl)c2)s1
",3.68924,0.863912272295,3.3065627867985965
"CCN(C(=O)c1cccc(SCC#N)c1)[C@@H](C)c1ccc(C#N)cc1
",4.39726,0.694187529631,2.902233867535561
"CNS(=O)(=O)CC(=O)NCc1cc(F)ccc1Br
",0.7536,0.8454997240180001,2.320791387530376
"C[C@@H](CC(=O)c1ccccc1)NC(=O)C[C@@H]1C=CCC1
",3.1204,0.6296766763430001,2.995142795853478
"CC(=O)N(CCC(=O)N(c1cc(C)ccc1C)C(C)C)Cc1ccccc1
",4.48364,0.6930949412890001,2.256977105289165
"CNC(=O)[C@H](C)C[NH+](C)Cc1nc(CS(C)(=O)=O)no1
",-1.989,0.64148708141,4.517116197427081
"Cn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1
",2.7773,0.497613155399,2.371856725673529
"Cc1nn(CN2CCN(c3ccccc3F)CC2)c(C)c1[N+](=O)[O-]
",2.32694,0.635267950599,2.241500542221935
"Cc1ccc([C@@H](C)N[C@@H](C)c2scnc2C)cc1F
",4.31084,0.8637525594580001,3.1079541127813286
"C[C@H](Cl)c1nc2cc(Cl)c(Cl)cc2n1[C@H](C)[C@@H]1CCCO1
",5.3829,0.674130777999,3.639285836541444
"C=CCN1C(=O)c2ccc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)cc2C1=O
",3.5356,0.5986025615339999,2.3875114506019006
"CS[C@H]1CC[C@@H](NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1
",3.6851,0.8586370593970001,3.023351620168091
"OC1CCC([NH2+]Cc2ccc(Cl)nc2)CC1
",1.1019,0.7893946713969999,3.662958508793148
"COCCN(CCOC)C(=O)[C@]12CC[C@](C)(C(=O)[C@H]1Br)C2(C)C
",2.2667,0.627517242432,4.658258824878363
"Cc1nc(C)c(CCC(=O)N[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
",3.2155400000000003,0.8390918247220001,2.8465497032401643
"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",4.0486,0.67410175861,4.058764208739958
"CN1C[C@@H](C(=O)N2CC[C@H](c3nn(CC[NH+](C)C)c4ncccc34)C2)CC1=O
",-0.63,0.775285927929,4.150665017117737
"Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)C(=O)N2
",2.97592,0.690107886579,2.8498933404480247
"Cn1cccc1[C@H]1CCCN1C(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1
",-0.3184,0.8315061632240001,4.051486803062248
"C[NH2+][C@@H](C)c1c(F)cccc1OCCOC(C)C
",1.8837,0.760779753262,3.511354603661667
"Cc1ccc(C[NH+](C)CC(=O)Nc2ccc([C@@H]3NC(=O)c4cccnc4N3C)cc2)o1
",1.51482,0.567782444754,4.078642573773678
"CC1(C)C[C@@](O)(Cc2ccc(F)cc2Br)C(C)(C)O1
",3.8393,0.8642360790989999,3.4874243221361843
"CCCn1nnnc1C[NH+]1CCC[C@H]1c1ccccc1OC
",1.0117,0.877269737527,4.192158315644751
"Cc1cc(NC(=O)CSCC(F)(F)F)c[nH]c1=O
",1.91732,0.8906559932670001,2.7249779259919147
"Cc1ccc(OCc2ccc(C(N)=S)cc2)cc1C
",3.51664,0.844385431907,1.7053752134809768
"CC(C)Cc1nnc(NC(=O)Cn2c(=O)[nH]c3ccccc32)s1
",2.0183,0.751548912895,2.326251725636556
"C#CCN(C(=O)N[C@@H](C)C[C@@H](C)CC)[C@@H]1CCS(=O)(=O)C1
",1.643,0.764439567166,3.815787124908249
"CN(Cc1cnn(C)c1)C(=O)Nc1ccc(I)cc1
",2.6886,0.841598202556,2.194907288952674
"CCCCN1C[C@]2(CCCN(C(=O)c3cnn4cccnc34)C2)CCC1=O
",2.3742,0.830105166179,3.6069362456885727
"COC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)[O-])o1
",-0.5099,0.7784033656430001,3.133112473844897
"C[C@H](Cc1cccs1)NC(=O)NC[C@@H]1COc2ccccc2O1
",2.8183,0.879153125194,2.9966064012079485
"CCc1noc(CCCC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1
",0.5056,0.8018805635390001,2.9939607721859485
"COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1C
",1.6683400000000002,0.6545608039249999,4.703983024733377
"CC(C)CCO[C@@H]1CCN(/C(=C/C#N)c2ccc([N+](=O)[O-])cc2)C1
",3.59628,0.422826063025,3.1886499966085733
"C[C@H]1CN(C2CCN(C(=O)NCCc3c(F)cccc3F)CC2)CCO1
",2.402,0.889166996488,2.862037134187593
"Cc1cc(Br)cnc1NCC1(O)CCS(=O)(=O)CC1
",1.50412,0.8730832415950001,2.91640841098014
"CC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1
",2.2463,0.816810898517,2.4994048175950803
"COC(=O)c1cc(CN(C)C(=O)Nc2cccc([N+](=O)[O-])c2C)oc1C
",3.2551400000000004,0.488370910113,2.3834156433098155
"Cc1ccc(Cn2c(CO)cnc2SCC(=O)N2CCCCCC2)cc1
",3.22682,0.777762135988,2.2155457971559667
"COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl
",4.5589,0.693934054999,2.070332049420303
"CCC(CC)C[NH+]1C[C@@H]([NH3+])C[C@@H](C)C1
",-0.0422,0.657051040254,5.935954743725188
"Cc1ccccc1-n1c(S[C@@H](C)C(N)=O)nnc1-c1cccnc1
",2.6036200000000003,0.7200747318870001,2.6192793138234034
"Cc1ccc([C@@H](CNC(=O)c2n[nH]c(C3CC3)c2Cl)[NH+](C)C)cc1
",1.86452,0.7514670646289999,3.8182624483359504
"Cc1ccc(F)c(C(=O)Nc2cc(-c3ccncc3)nn2C)c1
",3.18192,0.796299874926,2.147269950488626
"C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCC)C2
",3.955,0.715037860375,3.5721132920997363
"Cc1cccc(O[C@H](C)CNC(=O)c2c(Cl)cccc2Cl)c1
",4.49912,0.833715548029,2.409401964045585
"COc1ccccc1N1C(=O)N(c2ccccc2C)[C@@H]2CS(=O)(=O)C[C@H]21
",2.6158200000000003,0.7747255871909999,3.0774205629111164
"C/C(=C/C(=O)OCc1nc(N)c2ccccc2n1)C1CC1
",2.6115,0.686977943496,2.499397988098403
"CC1([C@](C)(CO)Nc2ccc(Cl)c(Br)c2)CC1
",4.0655,0.84475748269,3.580166575836838
"Cc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1F
",3.22792,0.472878791439,2.3791094012588108
"CC(C)(C)OC(=O)N1CCC[C@@H](C[NH+]2CCC[C@H](c3ncc[nH]3)C2)C1
",1.8191,0.880946048222,4.558995622869096
"CS[C@@H]1CCC[C@@H]1Nc1nc2ccccc2c(=O)[nH]1
",2.6191,0.901031926087,3.448770121388105
"CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)c1
",4.7868,0.334396644643,2.379799302784084
"O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(Cl)c1
",3.6992,0.6721635259350001,3.449768792440516
"COc1ccc(CNC(=O)CCc2nc(N3C[C@H](C)C[C@@H](C)C3)c3c(C)noc3n2)cc1
",3.66612,0.5865241513880001,3.2754817890830097
"Cc1cc(C[NH+]2CCN([C@@H](C)C(=O)N[C@H](C)c3ccccc3C)CC2)no1
",1.25784,0.811919776282,4.056375431935692
"Cc1ccc([C@@H](CNC(=O)N[C@@H](c2ccccn2)C(C)C)[NH+]2CCCC2)o1
",2.39932,0.7000620257600001,4.366417529311999
"CC[C@H](C)NC(=O)[C@H]1CC[C@H](c2ccccc2)N(C(C)=O)C1
",2.9009,0.921757381762,2.9732611509800786
"Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c1O
",3.55152,0.856423364093,2.9455046289913795
"COc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1Cn1cccn1
",3.7936,0.535311480719,2.7924620686925152
"C[NH+](C)[C@H]1CCCN(Cn2nc(Br)nc2Br)C1
",0.3695,0.8569284209929999,4.6506177705995215
"COc1ccc(C)cc1NC(=O)C(=O)NC[C@](C)(O)c1cc(C)oc1C
",2.17586,0.711947232948,3.0048389340093937
"C[C@@H](C#N)CNC(=O)c1cnc(Oc2ccccc2)cn1
",2.15838,0.910511094407,2.713409768274605
"CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccccc1O
",3.6401,0.594022635346,2.5256805812089294
"CSc1cccc2sc(N3CCN(C(=O)CCSc4ccccc4)CC3)nc12
",4.8492,0.500884866881,2.374184842974108
"COc1ccc(CNC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1O
",0.2656,0.645559109982,3.803248120972619
"COc1ccc(CO/N=C(/N)[C@@H]2CCOC2)cc1[N+](=O)[O-]
",1.4287,0.371546073776,3.0968118803997684
"COc1ccc([C@@H]2CC(=O)C(/C=N/C3Cc4ccccc4C3)=C([O-])C2)cc1OC
",3.0029,0.728441323926,3.5186189655638462
"Cc1cc(C)cc(CS[C@H](c2ccco2)[C@H](C)[NH3+])c1
",3.5013400000000003,0.887249135519,3.6917581989709
"CC[C@@H](OC(=O)Cn1cnc2c(cnn2C)c1=O)c1cccc(OC)c1
",1.8331,0.630521610356,2.890792202111156
"Cc1cc(-n2cc(Cl)c(C)n2)ncc1N
",2.11974,0.807360209204,2.6046171713367503
"O=C(NCCCC1CCCC1)c1ccc([N+](=O)[O-])c(O)c1
",3.0006,0.473675330186,2.1020157195195246
"C[NH+](C)[C@H]1CC[C@@H](N[C@@H]2CCOc3ccc(Br)cc32)C1
",1.9279,0.884508889271,4.380523556663354
"O[C@@H]1CC[NH+]([C@H]2CCOC3(CCOCC3)C2)C1
",-0.6359,0.670307293749,5.701612717675554
"CSc1nc(NCC[NH3+])c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4
",3.3024,0.491578458896,3.4200311526653246
"CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2F)N2CCc3ccccc32)cc1
",4.4255,0.6332199585180001,2.623257604552004
"CCOc1ccc([C@@H]([NH3+])c2cc(F)cc(F)c2)c(Br)c1
",3.4573,0.8876626412,3.2113218033737336
"Cc1nc(C2(NC(=O)c3cc4ccccc4c(=O)[nH]3)CCCC2)no1
",2.41882,0.763624257794,2.659803159253565
"CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NNC(=O)Cc1ccncc1
",1.74678,0.776679421433,2.8398668069583617
"CC1CCN(C(=O)[C@H](C)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1
",1.9151,0.814775466363,2.7704316390242294
"C[NH2+][C@H](C)c1ccc(N2C[C@@H](C)[C@H](C)C2)c(Cl)c1
",2.6864,0.888947706144,4.189470547422468
"O=C1N(Cl)C(=O)C(c2ccccc2)(c2ccccc2)N1Cl
",3.502,0.613177269309,2.7573799959210863
"COC(=O)c1n[nH]c2ccc(NC(=O)N(C)Cc3c(C)noc3C)cc12
",2.61824,0.691895003698,2.5105967971559675
"O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)Cn2cccc21
",4.6814,0.615589709351,2.5552409052636804
"CCOC(=O)c1c(NC(=O)c2c(C)noc2-c2ccccc2)sc(C)c1C
",4.75736,0.613333328557,2.2756348849149446
"CS(=O)(=O)Cc1ccc(F)cc1CNC(=O)N1CC[C@@H]2CCCC[C@H]21
",2.8444,0.8822875820730001,3.149134292162109
"CN(c1ccc(NC(=O)Nc2cccnc2Cl)cc1)C1CC[NH+](C)CC1
",2.4923,0.71968182725,3.2159014229355947
"Cc1nc(C[NH2+][C@H]2C[C@H](C)c3c(Br)cccc32)c(C)s1
",3.83434,0.8658791525,4.441689181047233
"O=C(CCSc1nc(Cc2ccccc2)n[nH]1)N1CCCCCC1
",3.2803,0.8032568595340001,2.3562789578361727
"C[NH2+]C[C@H](C)C(=O)N1CCC[C@H](CCC(=O)[O-])C1
",-1.4156,0.670457660753,4.425462751993081
"O=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)c1cccc(Cl)c1
",3.2077,0.445041920912,2.023390044662662
"CCCOc1nc2ccccc2cc1/C=C/C(=O)N(C)Cc1ncnn1C
",2.8239,0.598058378724,2.6899946931067524
"CN(Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1
",1.8448,0.7830448993610001,2.0067162035725072
"O=C(NNC(=O)c1ccccc1Cl)c1ccc2ccc(Cl)cc2n1
",3.6164,0.668558254683,1.9512137994651333
"COc1ccc(OC)c(CCN2CC(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",1.7607,0.700409567155,3.1832207474179035
"C[NH2+]C[C@@H](C)C(=O)N1CCC[C@H]1C
",-0.1734,0.671847522023,4.197680608192097
"Cc1ccccc1NC(=O)NNC(=O)c1cccc(NC(=O)C2CCCCC2)c1
",3.98032,0.569766396923,1.9547411031709
"N#Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C#N
",4.70716,0.509168513148,2.1608871817713524
"Cc1cc(Br)ccc1N(C)C(=O)c1ccc([N+](=O)[O-])cc1
",3.94232,0.601638830044,2.010412851201401
"C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1
",-0.39362,0.677053546327,3.8383370861758013
"COc1ccc(Br)cc1N[C@H](C)C(=O)Nc1cccnc1Cl
",3.9452,0.740338520265,2.495677121674841
"CCc1nn(C)cc1CNC(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
",3.1826,0.8452306403640001,2.5370819657544916
"CCc1ccc(-c2nc(CC(=O)NCc3cn(C)nc3CC)cs2)cc1
",3.5273,0.677861487454,2.419465040399212
"CC[C@@H]1CCC[NH+](C[C@H](O)COc2ccc(F)cc2)C1
",1.2703,0.833338363546,4.2513267955297485
"CCOC(=O)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
",4.0833,0.552824793714,3.2884206175495763
"CCN1CCO[C@H](C(=O)Nc2nc(CN3CCOCC3)cs2)C1
",0.6345,0.86379129239,2.8834230964764287
"Cc1ncsc1CNCc1cc(Cl)cc2cccnc12
",3.94292,0.766080192868,2.447856909449793
"Fc1cccnc1N1CC[NH+](CCc2ccncc2)CC1
",0.5633,0.909321002865,3.508372404551276
"C[NH2+][C@@H]1CCC[C@@H]1CCSc1ncccc1Br
",2.6882,0.8429491462659999,4.2707961684382685
"C[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CC[C@@H](C(=O)[O-])[C@H]1C
",0.8096,0.912304820819,4.861868022040285
"Cc1cc(C)n(-c2ccc(C[NH+](CCO)Cc3ccccc3)cc2)n1
",2.0665400000000003,0.696607150019,3.508688922480616
"CC1(C)Oc2cc3c(cc2[C@H](O)[C@H]1O)[C@H]1COc2c(ccc(O)c2O)[C@H]1O3
",2.2728,0.52649869001,4.26537796784174
"Cc1cc(C)c(-c2csc(NC(=O)CN3CC[NH+]([C@H](C)C(=O)NC4CC4)CC3)n2)c(C)c1
",1.54146,0.596197978549,3.772259973211578
"O=C(NCC(=O)N1CCC(O)(C(F)(F)F)CC1)C1CCCC1
",1.2086,0.8304149349169999,2.5083279725713723
"Cc1ccc(-c2ccnc(NC[C@H](C)N3CC[NH+](C)CC3)n2)c(C)n1
",0.78614,0.855776115044,3.966849648374441
"Cc1csc([C@@H](NC(=O)NCCc2ccc(O)cc2)C2CC2)n1
",3.1501200000000003,0.750595565501,2.8059730214079863
"C[C@@H]1SCCC[C@H]1[NH2+]CCCC(=O)NC1CC1
",0.8927,0.7049378800049999,4.4575940883754726
"CC[C@@](C)(C#N)[C@@H](O)c1ccc(Cl)s1
",3.3747800000000003,0.847163740516,3.913801907195871
"CNC(=O)CC1CCN(C(=O)Nc2cccnc2-n2cccn2)CC1
",1.6473,0.8909494699349999,2.4295435438689506
"COC(=O)NCCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",1.7528,0.877096337718,3.6437130005750986
"Cc1c(C(=O)N2CCc3c2cccc3[N+](=O)[O-])oc2c1C(=O)CCC2
",3.21812,0.608387923177,2.7415393680447746
"O=C(CCCc1ccccc1)Nc1ccc(-n2cnnn2)cc1
",2.6237,0.7571623439380001,1.8629714471819785
"O=C(O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1
",-3.2041,0.505581060963,3.982776120963369
"COc1cccc(C(=O)N2CC3(COC(C)(C)OC3)C2)c1OC
",1.9289,0.856252401814,3.0482494372997864
"O=C(Cc1cccs1)Nc1cc(F)c(F)cc1Cl
",3.8609,0.8262147229019999,1.9940658875303756
"O=C(NC(=S)N1CCOCC1)c1ccccc1C(=O)OCC(F)(F)F
",1.7526,0.645325835109,2.3478338448722944
"CC(C)[C@@H]([NH3+])c1ccn(Cc2cccnc2C#N)c1
",1.74208,0.910569806984,3.8178199389721774
"O=C(NCC1(c2cccs2)CC1)c1cc(=O)c2ccccc2o1
",3.3161,0.786134144456,2.4240831296171907
"Cc1ccc(C)c(NC(=O)[C@H](C)S(=O)(=O)[C@H](C)c2ccc(Cl)cc2)c1
",4.45984,0.797558479689,2.9352769918504817
"Cc1ccc(NC(=O)c2cc(C#N)cn2C)cc1OC(F)F
",3.0589,0.932681383576,2.444427972571372
"COC(=O)/C=C(\Nc1ccc(C)cc1C)C(N)=O
",1.25754,0.627762809103,2.241914464453453
"CC1(C)C[C@]2(C)NC(=C(C#N)C#N)[C@@]1(C#N)C(N)=C2C#N
",1.32582,0.648944171961,5.596215206928576
"COc1ccccc1[C@H]1C[C@@H]1C(=O)N(C)Cc1nccs1
",2.9138,0.8453404587369999,3.0483061269670864
"CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)Nc1cn(C)c(=O)cc1C
",1.89002,0.848101866403,3.4192897210632225
"Cc1cc([C@H](C)[NH2+]CC2CC[NH2+]CC2)c(C)o1
",0.49424,0.8039184863709999,5.280933114298376
"CCOC(=O)N1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
",2.0263,0.708561725247,2.15425026953033
"CCC[NH2+]Cc1csc([C@H]2CN(CC)CCO2)n1
",1.0097,0.795567541697,4.187043053124292
"CC[C@@H](CS(=O)(=O)c1ccccc1)[NH2+][C@@H](C)c1ccc2c(c1)OCO2
",2.2922,0.8219218775380001,3.723498217251104
"C[C@H]1COCCN1C(=O)NC[C@H](C)N1CCc2ccccc21
",1.8679,0.932912183138,3.1577901494359613
"O=C([O-])c1cncc(OCC[NH+]2CCCC2)n1
",-2.1024,0.6733819261130001,4.605270035529724
"O=C(NC(=S)N[C@@H]1CCSC1=O)c1ccco1
",0.916,0.790269734878,3.1208667681445306
"CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)NC(C)C)c(Cl)cc1Cl
",4.3424,0.6823452192849999,2.159827753197348
"COc1ccc(C[NH2+]CCNc2ccc(F)c(Cl)c2)cc1
",2.6632,0.768821042924,2.82604362043217
"O=C(Nc1ccccc1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)o1
",4.3735,0.648556274112,2.080374811631115
"Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)[nH]c(=O)c2c1C
",5.52884,0.394785699182,2.7741141171790997
"CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2cccnc2Cl)c1
",4.2632,0.764614617424,2.0094940455411905
"COc1cc2c(cc1OC)[C@H](CCO)[NH2+]CC2
",0.2468,0.809300472005,3.827883114298377
"O=C(NCCO)Nc1cccc(OCc2cccc(F)c2)c1
",2.5185,0.7666445166329999,1.8014332472966483
"COC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccccc1
",3.4733,0.7161268126610001,2.85022896805034
"CCO[C@H]1C[C@@H](NC(=O)NCc2ccc3c(c2)OCCO3)C12CCC2
",2.6047,0.857438368294,3.738851044400149
"C[C@@H]1CCCCN1C(=O)COc1ccc(NC(=O)c2ccco2)cc1
",3.3117,0.888742792702,2.4190908455575397
"CCOc1cc(C)c(S(=O)(=O)NCCOC)cc1C
",1.62684,0.780772500975,2.0482833326647882
"CN1C(=O)CC[C@H](C(=O)NCC#N)[C@@H]1c1ccc(C(F)(F)F)cc1
",2.25468,0.860589940667,3.2360780915900245
"Cc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1
",2.61412,0.7603705882430001,1.7492579620227833
"O=C1CN(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)C2(CCCCC2)C(=O)N1
",2.67,0.579748595124,3.1671735531449405
"CC(C)[NH2+][C@]1(CO)CC[C@@H](N2CC[NH+](C3CC3)CC2)C1
",-1.3953,0.614889891308,5.718329290937342
"C=CC[NH+](CC(=O)[O-])C[C@H]1CCC[C@H](C)C1
",-0.3665,0.650000406737,5.255533288515721
"COC(=O)C[C@@H](NC(=O)/C=C/c1ccco1)c1cccs1
",2.7749,0.654131841883,2.8427813067361427
"CCN(CC(=O)NC)C(=O)c1n[nH]c(C2CC2)n1
",-0.1098,0.7872173597600001,2.7370163679071418
"Cc1ccc(Cl)c(OCC(=O)NC2CCC(C)CC2)c1
",3.72212,0.8930820077299999,1.92092293824858
"CC[C@H](C)C(=O)Nc1cnn(CC[NH+](C)C)c1
",0.0122,0.755646830923,3.853240890218109
"Cc1cc(C(=O)NCc2ccc(C[NH+]3C[C@@H](C)C[C@H](C)C3)cc2)on1
",1.97382,0.8780959835009999,4.0476639810647566
"O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1NCCc2[nH]c[nH+]c21
",0.1669,0.742696541208,4.203434140775835
"CC(C)c1nsc(NCCC(=O)NC(N)=O)n1
",0.6584,0.7302285791709999,2.6391053778271765
"COc1cc(OC)cc(-c2nnc(SCc3cccc(C)c3)o2)c1
",4.35452,0.594558129468,2.115522436097041
"Cc1cc(NC(=O)C[NH+](C)CC2CCCCC2)on1
",1.01652,0.847861198256,3.933344322136184
"O=C(CCNC(=O)c1cccc2ccoc12)Nc1cccnc1
",2.5864,0.7565290077050001,2.1460490726294026
"COc1cc2c(cc1[C@H]1NC(=S)NC(C)=C1C(=O)N(C)C)CCCC2
",2.455,0.811840449989,3.0593910963936604
"CC[C@@H]1CCCC[NH+]1Cc1c(C(=O)[O-])oc2ccccc12
",1.1437,0.928991689653,4.6674961269670865
"CCOC(=O)C1(C)CCN(Cc2nc3c(F)cccc3[nH]2)CC1
",2.8672,0.873818210281,2.5286313706069703
"Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]C[C@H]1CCC[C@@H]1NS(C)(=O)=O
",1.91722,0.784500019069,4.538298272132651
"NC(=O)C[NH+]1CCC(C(=O)c2c(F)cc(F)cc2F)CC1
",0.0668,0.7941652568950001,3.8025837014038295
"CC(C)(NC(=O)C[C@@H](O)c1ccccc1)c1ccc(F)c(F)c1
",3.4398,0.868211829352,2.6497153713657204
"CC(C)(C)C(=O)CSCC(=O)Nc1nc2c(s1)CCC2
",2.9187,0.9001107261299999,2.5311622289578715
"COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cccc(Cn5nc(C)cc5C)c4)c23)cc1
",5.88974,0.29966357551999995,2.5722104424426284
"CC(C)C(=O)N1CCC(C(=O)NNc2cccc(C(F)(F)F)c2)CC1
",3.0431,0.8053211944320001,2.2350039511087694
"Cc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)C/C=C\C2)cc1
",3.11104,0.66793882677,2.9175590406598
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NCC(=O)OCc1ccccc1
",2.6723,0.8186594161,3.641441380560391
"O=C(COc1cc(Cl)ccc1Cl)NCc1ccc(CN2CCOCC2)cc1
",3.5208,0.743069273662,1.9509224115421624
"CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)cs1
",4.07902,0.7241347289560001,2.1004034639784543
"C[C@@H](C(=O)NC(=O)Nc1ccccc1F)N(C)CC[NH+]1CCCC1
",0.4728,0.721660583781,3.8602793881125916
"O=C(Nc1ccccc1SC1CCCC1)[C@H]1CCCS1
",4.5554,0.84525827325,2.9357682796093627
"NC(=O)c1cc(Cl)ccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1
",2.4686,0.798964688891,2.4717954295185134
"CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc3cnccc23)cc1
",2.7853,0.732098467119,1.962657303348907
"O=C(CCc1ccccc1)N1CCOCCOCC[NH2+]CCOCCOCC1
",0.0912,0.8066259260169999,3.433800328278964
"CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C(=O)[O-])cc2)c2c(n(C)c(=O)n(C)c2=O)N1
",0.4781,0.704185160118,3.3840629376357514
"Cc1nnc2n1CCC[C@H]2NC(=O)NC1CC[NH+](CCOC(C)C)CC1
",0.19292,0.688861808468,4.291777882628342
"COc1cc([C@@H](C)[NH2+][C@H](C)c2cccc(F)c2F)ccc1OC(F)F
",3.9604,0.734512919652,3.709184511942328
"CCS(=O)(=O)CC(=O)N(Cc1ccccc1)C1CCCCC1
",2.7826,0.803877128255,2.1628722405614464
"CC1(CNc2nc3ccc(F)cn3n2)CCCC1
",2.8606,0.901008387591,2.85987430173156
"CC[C@@H](NC(=O)N1CCC[C@H](O)C1)c1ccc(C)c(F)c1
",2.75152,0.89552971104,2.900809654818545
"[NH3+][C@H](c1ccc(F)cc1)c1noc([O-])n1
",-0.3864,0.756032426848,4.124551574338659
"O=C(CSc1ccc(Br)cc1)NC[C@@H]1CCCO1
",2.8364,0.838094473571,2.4351451241302087
"CC(C)C(=O)Nc1ccc(C[NH2+]Cc2ccc3ccccc3c2)cc1
",3.6979,0.6900965829919999,2.6542243130997214
"[NH3+]C[C@@H](O)CN1C(=O)CCCC1=O
",-1.8717,0.538886254642,3.6623410626864255
"CCC[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1
",2.0174,0.837639717851,3.3997589406447513
"O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21)Nc1cccc(C(F)(F)F)c1
",4.4157,0.324718513084,3.070599547957759
"CS(=O)(=O)c1cccc(Oc2ncc(C(N)=O)cc2Cl)c1
",2.0297,0.930707987146,2.178590179136624
"CC(=O)c1ccc(Oc2nc(C[NH+]3CCCC3)nc3sc(C)c(C)c23)cc1
",3.4817400000000003,0.671496687176,3.471741346453406
"CC[C@H](C)Nc1ncnc2[nH]ccc12
",2.1683,0.782002794777,2.904729425842266
"Cn1cnc(S(=O)(=O)N2CCc3nc(-c4cccc(C(F)(F)F)c4)sc3C2)c1
",3.3094,0.630722674072,2.7766146452543783
"O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2Cl)NC(Nc2ccccc2)=N1
",3.2885,0.7537054837170001,2.9438255963701074
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cn2cncn2)cc1
",2.7843,0.518754887205,2.233977338283676
"CCC(=O)N1CCc2cc(C(=O)NC3(C(=O)[O-])CCCC3)ccc21
",0.7782,0.8983249811139999,2.7365873390072397
"Cc1ccc2nc(CNc3cc4c(cc3Cl)OCCO4)cc(=O)n2c1
",3.03962,0.771393868534,2.4615570054074123
"Cc1nc(Cl)sc1C(=O)NCc1cn2cc(Cl)ccc2n1
",3.3360199999999995,0.7803747816399998,2.5900996830136545
"CC[C@@H](CNC(=O)c1[nH]nc(C2CC2)c1Cl)c1ccccc1
",3.8641,0.822322396709,2.9699011179324195
"CSCc1ccnc(N(C)Cc2ccc([S@](C)=O)cc2)c1
",3.3184,0.802791691472,3.0237534710125447
"CC(F)(F)S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1N
",2.3259,0.5150929310360001,2.9303077336842214
"CCc1ccsc1CNc1ncnc2c1CCC2
",3.2013,0.902231210026,2.726292929620362
"Cc1cc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)nn1C
",3.57532,0.8969381849089999,2.265549946671104
"[NH3+][C@@H](C(=O)[O-])[C@@H](O)c1cccs1
",-1.8581,0.617507220615,4.559896952558139
"C[C@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)C1=c2ccccc2=[NH+][C@@H]1C
",0.6916,0.562527480248,4.231243694927207
"O=C(Oc1cccc2[nH]ccc12)c1ccc(C(F)(F)F)cc1
",4.4059,0.538772352945,2.02030375420909
"Cc1ccc(NNC(=O)N[C@H]2CCCC[C@@H]2OC2CCCC2)n[nH+]1
",2.10062,0.7223955917489999,4.172710145689772
"CCN(CC)C(=O)Cc1ccc(NC(=O)NCc2ccccn2)cc1
",2.8142,0.808433618514,1.9855658623954948
"CC[C@](C)(C(=O)c1occc1Br)[NH+]1CCCC1
",2.0722,0.867880105269,4.811312696949769
"O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)CSc2ncccn2)C1
",4.3572,0.324552132848,2.591030425335872
"CC(C)COC(=O)Nc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1
",3.2026,0.655424768543,4.116546153740969
"Cc1ccc(NC(=O)[C@@H](C)N2C(=O)COc3ccc(Cl)cc32)cc1
",3.4010199999999995,0.909461336571,2.4953069426476087
"COc1cccc(CNC(=O)NC2CCCCCCC2)c1O
",3.3129,0.784814967226,1.9697101703735704
"Cc1ccc([C@H]2CC[NH2+]C[C@H]2CC(C)C)cc1F
",2.84712,0.8431859877150001,4.1104356248345235
"CCc1ccccc1NC(=O)C[NH+](C)Cc1ccc(SC)cc1
",2.6243,0.763396653237,3.3730071042482233
"CCCNc1ncnc(N2CCCC[C@H]2C)c1[N+](=O)[O-]
",2.5855,0.6567888571639999,2.8750534816954123
"C/C(=N\Nc1ccccc1C(=O)[O-])c1ccc(S(C)(=O)=O)cc1
",1.2897,0.664850406555,2.4435727400068017
"COCCn1nc(C)c(NC(=O)N2CCO[C@](C)(c3ccccc3)C2)c1C
",2.92584,0.8684970039290001,3.083748061097462
"C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)N1CCN(C(=O)c2ccncc2)CC1
",2.7638,0.879024816952,3.1267014902030037
"Cc1csc(COc2ccc(N)c3ccccc23)n1
",3.76592,0.715258876707,2.067010342125915
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NCC1(C)CCCC1)CC2
",1.0277,0.789432043079,5.419558654291388
"O=C(CSc1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1
",1.2211,0.8598901634110001,2.5688602873030923
"CC(C)c1csc(NC(=O)[C@H](C)[NH+](C)C)n1
",0.738,0.831706665573,3.935211985828129
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12
",3.8792,0.7104604534919999,3.90273112824852
"Cc1nc(C[C@@]2(O)CCCOC2)sc1C
",1.84394,0.8436153872550001,3.4001900358771224
"Cc1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)s1
",2.76912,0.8496042519020001,2.2456141048482774
"CCn1c(C)c(C(=O)NC2(C(N)=O)CCCC2)c2cc(OC)ccc21
",2.50612,0.8732958110690001,2.500725483668281
"C[C@H](NC(=O)[C@@H](C)Sc1nnc(C2CC2)n1-c1ccccc1)c1ccc(Cl)cc1Cl
",5.8095,0.443903378027,2.998440275536842
"C[C@H]1Cc2ccccc2N1C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C
",3.3679,0.639037934186,2.9297374656484987
"CCc1nn(C)c(NC[C@@H](c2ccc(C)o2)N2CCOCC2)c1[N+](=O)[O-]
",2.27752,0.596140673518,3.2548417279278032
"O=S(=O)(Nc1cccnc1)c1cccnc1
",1.2774,0.879384920975,1.9267471375556904
"CN(C)c1ccc(NC(=O)CCSc2ccccn2)cn1
",2.6635,0.828229885529,2.235929774278324
"O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccco1
",3.0478,0.674623783561,2.421087427472587
"Cc1ccc(S(=O)(=O)c2c(N)n(CC(C)C)c3nc4ccccc4nc23)cc1
",3.96392,0.546087666054,2.374023520994024
"O=C(Cc1ccccc1Cl)Nc1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
",3.8195,0.519073584651,2.3461060574117454
"CCC[NH+]1CCC[C@H](N(CC)CC(C)(C)C[NH3+])CC1
",0.4238,0.70646328095,5.384253816923339
"CCOc1ccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)cc1
",2.08822,0.640839207449,2.2143050823304886
"CCN(C)C(=O)c1cccc(OC(=O)c2cn(-c3ccccc3)nc2C)c1
",3.49182,0.502653485404,2.194092965886604
"Cc1noc(C)c1S(=O)(=O)N1CCC([C@@H](C)C(=O)N2CCC([NH+]3CCCCC3)CC2)CC1
",1.38804,0.714567659878,4.124554044084526
"O=C(NC1CC1)[C@H]1CCCN1C(=O)C[C@@H](O)c1ccccc1
",1.3797,0.8723167227709999,2.768058990272543
"COc1ccccc1CCNc1nc(Cl)nc2[nH]cnc12
",2.6695,0.705978728452,2.4971142383388525
"O=C(/C=C/N1CCCCC1)c1ccc(-c2ccccc2)cc1
",4.5359,0.58209824328,2.0331141264175265
"Brc1ccccc1-c1cnn(-c2ccccn2)c1
",3.6968,0.702291028912,2.1308769644534533
"O=C(Nc1c(F)cccc1F)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
",3.7806,0.659412251581,2.782548292628201
"CCC(CC)c1nnc(NC(=O)c2cc(S(N)(=O)=O)ccc2Cl)s1
",2.9948,0.7805803379459999,2.3783710288420887
"CCOc1cc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=Nc3ncnn32)ccc1OC(F)F
",4.3003,0.392747582593,3.1460469843119654
"CCC1(C(=O)c2ccco2)CCCC1
",3.4327,0.6723664553290001,2.6459240472305994
"CCC(CC)[C@H](O)[C@@H]1CCCO1
",1.9625,0.705994192557,3.4153877742364616
"O=C([O-])c1ccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)cc1
",-1.2369,0.759746490069,3.1112527642260237
"Cn1c(CC[NH2+][C@@H]2CCC[C@H]2c2ccc(F)cc2)nc2cc(F)ccc21
",3.2937,0.735023989252,3.7866244575370382
"C[C@@H](NC(=O)CSc1nncn1C)c1ccc(-c2cncnc2)cc1
",2.2416,0.6850815780480001,2.765683153249848
"CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C\c4cccnc4)c3c2C1
",5.0734,0.476206151627,3.257676961751464
"CCc1ccc(CC(=O)Nc2cnc3ccccc3n2)cc1
",3.3734,0.7860761398430001,1.8634351360329118
"CCCNC(=O)CNC(=O)NC[C@@H]1CCCO1
",-0.0092,0.631429067966,2.4884927296829917
"Cc1cc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[nH+]c2cc(F)ccc12
",3.3362199999999995,0.51650731717,3.0180334543455136
"O=C(NC1CCCCC1)[C@H]1CC(c2c(F)cccc2Cl)=NO1
",3.4210000000000003,0.906909078247,2.8352088456885336
"CC(C)[C@H](C)[NH2+]Cc1cncn1C1CC1
",1.3259,0.786631372064,4.1956087976032
"O=C(N[C@@H]1CCc2ccccc21)N1CCOc2ccccc2C1
",3.2781,0.863422749332,2.564876554300433
"N/C(=[NH+]\C[C@@H]1CCCO1)SCc1ccccc1Cl
",1.1475,0.6526455944640001,3.6791634673254734
"Cn1ncnc1CNC(=O)NC[C@@H](O)COc1ccc(F)c(F)c1
",0.3324,0.689134891619,2.8545030390884816
"Cc1cc(C)c(-n2cccn2)c(CN2CCOC[C@H](C[NH+](C)C)C2)c1
",1.08204,0.894124115627,3.7925421727514728
"COc1cccc([C@@H]2CC[NH+](Cc3c[nH]c(C)n3)C[C@H]2O)c1
",0.6600199999999999,0.791364582866,4.734087740783716
"Cc1cc(S[C@@H]2C[NH2+]C[C@H]2O)ccc1N
",-0.02418,0.637829599496,4.570138372591582
"CCc1noc(-c2ccc(C)c(NC(=O)Cc3ccc(C)c(OC)c3)c2)n1
",4.10564,0.684559747488,2.146859362647737
"Cc1cc(F)ccc1[C@H](O)[C@@H](C)C#N
",2.3272,0.783915795533,3.2346705142644776
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)Cc1cnn(-c2ccccc2)c1
",1.0829,0.917942536241,4.145210381176582
"COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)C3CCCCC3)C2)cc1
",4.0499,0.7445805584049999,3.7839270564181047
"Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1Cl
",2.44892,0.6841283842010001,2.353971215227517
"FC(F)(F)C(F)(F)[C@H]1CCCC[C@@H]1I
",4.1778,0.369830356166,3.9039869383809016
"CCc1ccccc1NC(=O)C[S@@](=O)c1cccc(F)c1
",3.1344,0.909871414271,2.627072897348921
"CC1CC[NH+](CCNC(=O)NC[C@@H](C)[NH+]2CCc3sccc3C2)CC1
",-0.3084,0.567963965292,5.391511435019252
"Cc1ccc(CN(C)c2nc(Br)cs2)o1
",3.44342,0.847405056917,2.7328397122105117
"CCC[C@]1(CC(C)C)CCCCC[NH2+]1
",2.7088,0.711819899109,4.443151703948773
"O=C(N/N=C\c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)c1ccncc1
",4.1005,0.39782211553,2.6844871039899214
"C[C@@H](NC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1)C(C)(C)C[NH+](C)C
",0.0981,0.659417331941,4.475692092681882
"COc1cc([C@@H]2Nc3ccc(C(=O)N(C)c4ccccc4)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC
",5.8155,0.452940062045,3.4685978969357367
"Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)no1
",2.30682,0.697254758906,2.123672471279568
"O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc2c(c1)OCCO2
",3.9104,0.436973808785,2.1730840506272777
"CC[C@@H](CC#N)[NH+](CC)C1CCC([NH3+])CC1
",0.13658,0.7047066311779999,5.844007275589543
"NC(=O)CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1Cc1ccccc1
",4.4041,0.3398192178760001,2.193133503541615
"CCO[C@@H]1C[C@H](N(C)c2cncc(-n3ccnc3C)n2)C12CCCC2
",3.14472,0.824697823664,4.436226044400148
"O=c1c2ccccc2ccn1CCS(=O)(=O)NC1CC[NH+](C2CC2)CC1
",0.1306,0.772621582009,3.5386945622287334
"CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2cccc3c2CCCC3)C1
",1.2771,0.7883094997040001,3.7142080281584873
"CCO[C@@H]1C[C@H](NC(=O)NNC(=O)c2ccc(C)o2)C12CCCCC2
",2.65992,0.726017441237,3.9426678103806476
"Cc1noc(C)c1C[NH+](C)Cc1c(O)ccc2ccccc12
",2.36514,0.777711274733,3.6008636489497885
"Cc1ncccc1NC1CC(c2ccccc2Br)C1
",4.5106199999999985,0.861352650066,2.2649976614732346
"CC[NH2+][C@@H]1[C@@H](Sc2ccccc2)CCCC1(C)C
",3.3093,0.86691273735,4.061285579585657
"CS(=O)(=O)N1CCO[C@H](CNc2nnc(C3CCC3)o2)C1
",0.4094,0.8578919662700001,3.2196460394610464
"O=C(NCCSc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1
",2.948,0.643635134051,2.3600747760082794
"COc1ccsc1C(=O)NCc1c[nH]cn1
",1.4098,0.853283088306,2.703335766318233
"Cc1ccc(CCC2CCN(C(=O)C3C[C@H](C)O[C@@H](C)C3)CC2)cc1
",4.36982,0.77797703735,2.9924797990495886
"C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)C(=O)Nc2cccc(F)c2)C1
",1.8954,0.6940201093970001,3.800964474274503
"O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(c2cnccn2)CC1
",1.6098,0.788917084472,2.3734998191339898
"C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc21
",3.4336,0.714355222734,2.3955570369058417
"CSc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1
",3.1677,0.810858739551,1.8546381112851196
"CC[C@@](C)([C@@H](O)C1CCCC1)[NH+]1CCCCC1
",1.775,0.774642261433,4.73428639606778
"Cc1ccc(NC(=O)C2=CN(C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N=C23)cc1Cl
",3.38822,0.802289875839,3.2185468838773303
"Cc1nc(C[C@@H](O)c2cc(Cl)ccc2Br)sc1C
",4.4519400000000005,0.85182734035,2.9037825471467524
"O=C(c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCN(C(=O)C2CC2)CC1
",2.0122,0.56611971001,3.067780880852633
"C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
",4.3027,0.844503616225,2.4918887250650723
"COc1ccccc1CNCc1nc(-c2ccccc2)cs1
",4.1085,0.7157632391940001,1.8535785051157525
"COc1ccc(-n2ncc3c(O)nc(SCC(=O)Nc4cc(C)ccc4C)nc32)cc1
",3.87734,0.338668720204,2.3393662910149846
"O=C1[C@H]2C3c4ccccc4C(/C=N/c4nccs4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1
",5.0964,0.302560335301,4.253803490108236
"CC(C)Oc1ccc(C(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)cn1
",3.780780000000001,0.799155727958,3.26668074859733
"COc1ccc([C@H](C)NCc2cccc(N(C)C)[nH+]2)cc1F
",2.5652,0.8893006896619999,3.655680652570176
"C/C(CC(=O)Nc1ccc(C)cc1)=N\NC(=O)C(=O)NCc1ccccc1
",2.13212,0.416292832197,2.0359717108258746
"Cc1sc2ncn(CC(=O)N3CCC[C@H](C)C3)c(=O)c2c1C
",2.33334,0.854547765078,2.740506629871565
"CCCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=C2CCCC2)C(=O)N3C)CC1
",2.7069,0.722206588793,2.5142813518681155
"CNC(=O)CC1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1
",3.3734,0.866169936471,2.066684012924462
"CC[C@H]([NH2+]C)c1ccc(OCc2ccccc2F)cc1
",3.049,0.8506614656899999,3.086068259023347
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)C2C[C@H](C)O[C@H](C)C2)C1
",1.2555,0.830268363229,5.21716641609868
"COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
",4.174,0.535255913404,3.031550803901549
"C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1
",1.35798,0.8165344041920001,4.24263194312614
"COc1ccc([C@H](C)N(C)C(=O)NCC(C2CC2)C2CC2)cc1
",3.8338,0.804378834456,2.7908010856514345
"C#Cc1cc(F)c(NC(=O)c2cc(Br)ccc2C)c(F)c1
",4.26932,0.772841740741,2.297169126505045
"Cc1cncc(NC(=O)C(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c1
",-0.34558,0.6776601943289999,4.602933894629869
"FC(F)Sc1ccccc1
",3.0013,0.592886960043,1.8187809051370536
"[NH3+]CCOCC(=O)Nc1ccc(SC(F)F)cc1
",1.1983,0.588244889458,2.810831118299607
"CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
",1.808,0.926535324449,1.902130981765044
"CN1C[C@H](C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)CC1=O
",0.3944,0.8036919743340001,4.030297943611076
"C[C@H](Sc1ccccc1Cl)C(=O)N(C)CC(=O)N(C)C
",2.3672,0.784064945025,2.6750908546997683
"O=C(NCCc1ccc(-n2cccn2)cc1)c1ccc(OC(F)F)cc1
",3.4462,0.6898065878090001,2.021195643309813
"COCCCc1nc(-c2ccc(OC)cc2OC)cs1
",3.4063,0.718852273923,2.0611465646222062
"C/C(=C/C(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C)C(C)(C)C
",1.2568,0.717701530717,5.732876370178693
"CCOCc1ccc(CNC(=O)Nc2ccc(C(N)=O)c(Cl)c2)cc1
",3.2971,0.693670219217,1.9271620054074123
"Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3)C2)c1
",4.07254,0.85028480975,2.442171801988149
"Cc1noc(-c2c[nH]nc2[C@H]2CCCN2C(=O)Cc2cccc(Cl)c2)c1C
",4.2411400000000015,0.7001193533769999,3.2906086531370016
"CCOCC[NH+]1CCN(c2ncccc2C#N)C[C@@H]1CC
",0.47328,0.789695714636,4.4936184346593935
"C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2F)SC1=S
",2.0609,0.527343134306,3.3981950714404934
"CC(C)c1nnc(NC(=O)[C@H](C)Sc2nc3ccccc3s2)s1
",4.3905,0.65119446476,2.7771240273251454
"COc1ncccc1CNC(=O)N(C)Cc1sccc1C
",2.80172,0.918065324658,2.350014415738558
"Cc1ccc(-c2csc3ncn(CCC(=O)N[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1
",2.12682,0.669841360711,2.9273993245231367
"CCOC(=O)[C@H](Cc1ccccc1)c1ncnn1CC
",2.1874,0.759292134844,2.7589783804808365
"O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCC1
",1.4605,0.657143533824,2.3213113094796665
"CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(Cl)cc4F)c(C)c23)CC1
",3.15942,0.620263371224,3.4304070644124
"CNC(=O)NC(=O)CCSCc1ccc(Cl)s1
",2.4804,0.819169393388,2.442176565473945
"CCC[C@@H](N[C@@H]1CCN(C(C)C)C1=O)c1ccccc1
",3.1267,0.8527151677399999,3.007232587640642
"Cc1c(C(=O)Nc2cn(C)nc2-c2ccccc2)sc2nccn12
",3.35702,0.611625945011,2.5866889912809885
"CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C1=O
",3.0375,0.7606646049570001,2.98995570423779
"CC[n+]1c(N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21
",2.53672,0.404512548586,3.149454576185022
"COc1cccc([C@H](C)CC(=O)O[C@@H]2CC[C@H](S(C)(=O)=O)C2)c1
",2.6977,0.741516477085,3.3726733873400243
"CCN(Cc1ccccc1NCC(=O)N1CCNC1=O)C(C)=O
",1.0187,0.831736657782,2.422419821050756
"N#Cc1ccc(CNC(=O)CCOC2CCOCC2)cc1
",1.76018,0.871943995141,2.1765394590198124
"CC(C)COC(=O)Nc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1
",2.0782,0.627040864938,3.722760842152425
"Cc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1Cl
",3.52251,0.681721147952,2.809060777844044
"CCc1ccccc1NC(=O)C[C@@H](C)[NH2+]Cc1cccs1
",2.7912,0.8065633545600001,3.355605922120759
"N#Cc1cccnc1N1CC[NH+](Cc2nc(=O)c3c(-c4cccs4)csc3[nH]2)CC1
",1.88488,0.514140553289,3.85975445231861
"COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F
",3.9419,0.33019857052,2.0703401704895814
"O=C(c1cccc2ccccc12)[C@@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1
",4.5181,0.457731760841,2.616938467293913
"CC[C@@H](C)Oc1ccc(NC(=O)N2CCC[NH+](C(C)C)CC2)cc1
",2.3948,0.868787499414,3.8579423713745338
"Cn1nccc1NC(=O)Cn1ccc(-c2ccccc2F)n1
",2.0614,0.805319709861,2.330765115428516
"C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)COC2
",3.8853,0.8687643351629999,2.5156352193149067
"CC(=O)Nc1cc(S(=O)(=O)N2CC[C@@H](C)C[C@H]2C)ccc1F
",2.5932,0.924815629248,2.921547050162353
"C[C@H](CCO)Sc1ccc2cc([N+](=O)[O-])ccc2n1
",3.006,0.511186574893,2.851640548551279
"CCC[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc3c(c2)CC(=O)N3)C1
",-0.1071,0.661771075437,4.0752844196023705
"CSc1ncccc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
",3.2944,0.84032644396,1.9463185438689496
"CCc1nn(CC)c(CN2CC[C@@H]([NH3+])[C@H](C)C2)c1Cl
",1.5711,0.921161265865,3.968969201538725
"COc1cccc2c(C)c(C(=O)NC[C@](C)(O)CCC(C)C)oc12
",3.66682,0.7890330915479999,2.9203851056786085
"CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C
",5.17432,0.460981598482,2.8758150718424136
"COc1cccc(C2=C3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2)c1OC
",1.8873,0.819729554297,2.9810679937963425
"COC[C@@H](C)C(=O)NCc1ccnc(OC2CCC2)c1
",1.9116,0.832369141622,2.8317224377393675
"CC(=O)[C@H]1[C@H](c2ccccc2)/C(=C(/C)[O-])C(=O)C[C@]1(C)O
",1.3335,0.664648291651,3.840544542490667
"Cn1cc(C[C@@H]2CCN(C(=O)NC3CCC(C(=O)OC(C)(C)C)CC3)C2)cn1
",2.8946,0.795716299484,3.0330319173571714
"C[S@](=O)c1ccc(C[NH2+]CC2CC2)cc1
",0.8974,0.80387026947,4.105694431481518
"C/C(=N\NC(=O)[C@H]1C=C(c2ccccc2)N=N1)c1ccc(Cl)c(Cl)c1
",4.7091,0.5851342338050001,3.228364057908569
"Cc1cc(Br)cnc1[C@@H](C)[C@H](C)[NH3+]
",1.88642,0.852676470241,4.0717904465889925
"CC/C=C(/C)C(=O)N1CCO[C@@H](C)C1
",1.59,0.634685913697,3.1075229278665564
"O=C(N[C@H]1CCC[C@H]2OCC[C@H]12)C1(c2ccc(F)cc2F)CCOCC1
",3.0868,0.8845179186579999,3.735955015917764
"C[S@@](=O)c1ccc(C[NH2+]Cc2cc(Br)ccc2F)cc1
",2.5892,0.8747647964249999,3.7439342509261806
"N#C[C@@H]1COCCN1CC(=O)NCCCc1ccccc1
",0.95978,0.803029405801,2.7588072209858296
"O=C(C1CC1)N1CCC[C@H](C(=O)N2CCc3c([nH]c4ccccc34)C2)C1
",2.7012,0.900335865798,2.7614304065368662
"Cc1cccc2c(CCNC(=O)NCCc3ccccn3)c[nH]c12
",2.95572,0.64670518736,2.2072251116823267
"CCC[C@@H](C#N)NC(=O)c1c(C)nn(CCCl)c1C
",2.16082,0.815673910062,3.163141154715369
"Cc1cc(C)n(CCN2CCO[C@H](c3nc(C)n[nH]3)C2)n1
",0.99996,0.922107857312,3.448767460582297
"O=C(/C=C/c1nc2ccccc2s1)Nc1cc(C(F)(F)F)c[nH]c1=O
",3.6553,0.6773967343809999,2.5872279394733475
"CC(C)[C@@H]1C[NH+](C)CCN1C(=O)NCCC[NH+]1CCC[C@H](C(N)=O)C1
",-2.2788,0.429381893023,5.662025757230527
"NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",4.331,0.5209977714840001,2.189067068311377
"CC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2
",4.45852,0.582912823835,3.0051755291194557
"O=C(Cc1ccccc1)Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2
",2.8158,0.780878035027,2.813644928803061
"O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
",3.7288,0.7459887267,2.46160409172613
"Cc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
",3.91164,0.371458074895,2.7058402013808376
"Cc1ccc(C)c(NC(=S)N(Cc2ccncc2)C2CCCCC2)c1
",5.2301400000000005,0.73385260604,2.1924070054074107
"COC(=O)[C@@H](NC(=O)c1cc(C)nn1C)c1ccc(F)cc1F
",1.6508200000000002,0.875776473626,2.8203086007170133
"CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2F)s1
",2.5055,0.642281274987,2.079844668662167
"CCc1ccc([C@@H]2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)s1
",5.92208,0.630097465708,3.2906568813294745
"CCc1nc(CC(=O)Nc2ccnn2C2CC[NH+](CC)CC2)cs1
",1.3229,0.8368212319,3.6690107304114217
"CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(OCC)cc2)ccc1Cl
",3.2892,0.755928299744,1.853034513768616
"Cc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1
",4.92202,0.594925532866,2.731691389906372
"CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(F)cc3)[NH2+]2)c1O
",4.1349,0.604758822877,3.73472189725918
"CCN(c1cccc(C)c1)c1nc(OCC(=O)[O-])cc(-c2ccc(C)cc2)n1
",3.04714,0.623445680613,2.7412688883822347
"O=C(Cc1ccc(-n2cccc2)cc1)NCc1csc(C2CC2)n1
",3.6701,0.725750231869,2.31575126552848
"CC1(C)CC(=O)C(/C=N/c2ccccc2N2CCCCC2)=C([O-])C1
",3.3827,0.7850008603219999,3.0813409487863983
"COc1cc(C)ccc1NC(=O)[C@@H]1CC[NH2+][C@H]1C
",0.91392,0.849041728192,3.7511085479114485
"C[C@H]1[NH2+]CC[C@@H]1CN(C)Cc1ccsc1
",1.1517,0.8250677216940001,4.452555392780694
"C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc3c(c1)Cc1ccccc1-3)C2=O
",3.697,0.636677787757,3.516468608403557
"CCC[NH2+][C@](C)(CO)CSc1ccncc1
",0.8981,0.707948409245,4.21752231549846
"CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)NCC(N)=O)cc1
",2.62522,0.703973424303,2.119247216898751
"C[C@H](SCc1ccccc1)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",4.4753,0.754133067895,2.394486406536865
"C[C@H](CCc1cccn1C)NC(=O)NC1(c2ccccc2F)CC1
",3.4738,0.819073253841,3.0351271493066214
"C[C@@H](O)[C@@H]1CCC[NH+](CC(=O)N(C)CC(=O)NC2CC2)C1
",-1.6009,0.586137587694,4.584379316926756
"Cc1nc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1Br
",4.572019999999998,0.6701505756639999,3.836690743805496
"CCN(C)C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F
",3.167,0.8389512169230001,3.0718067634648163
"CCn1ncnc1C[C@@H](N)c1ncc(Cl)cc1Cl
",2.2423,0.937636615915,3.2307794199881963
"[NH3+][C@@]1(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CCOC1
",-1.7976,0.626618109639,4.575502110036673
"Cc1cc(NC(=O)C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)n(C)n1
",0.41982,0.802821949071,3.0232842830991467
"CC(C)[C@@H]1OCCC[C@H]1C[NH2+][C@@H](C)c1cccnc1Cl
",2.8106,0.8434158775030001,4.4465419921752085
"C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)o1)C(=O)[O-]
",-1.6019,0.7386103241850001,3.2643805858724475
"CC[C@H](C)N(CC(=O)[O-])C(=O)N(C)[C@@H](C)Cc1cccs1
",1.5813,0.7746951452349999,3.7932606874066472
"CC(C)(CC[NH3+])CCC(=O)Nc1cc(Br)ccc1O
",2.5316,0.6999891278820001,2.9049638756512164
"C=C(Cl)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
",4.6059,0.66426692507,2.576094785758185
"c1csc([C@@H]([NH2+][C@H]2CCc3[nH]ncc3C2)C2CC2)c1
",2.0432,0.884438806946,4.570125076433062
"O=C(Nc1ccc(C(=O)NC2CC2)cc1)C(=O)N[C@H]1C[C@@H]1C1CCCCC1
",2.6023,0.6954356180689999,2.968765181659652
"CN1CCO[C@H](C(=O)Nc2cn[nH]c2)C1
",-0.3212,0.726368015873,3.1869259929433102
"Cc1cc(NC(=O)N[C@H](c2nc(-c3nc[nH]n3)no2)C(C)C)c2ncccc2c1
",3.23012,0.466974286793,3.5110052491597674
"COc1cc(OC)cc([C@@H](NC(=O)Cn2ccccc2=O)c2nccn2C)c1
",1.5048,0.675669234572,2.840008960275302
"CCCNC(=O)CCNc1cc(C)c([N+](=O)[O-])cc1Cl
",2.88482,0.593944051173,2.1517260518016936
"CCc1ccc(OC/C=C/CS)c([N+](=O)[O-])c1
",3.022,0.362793533955,2.654626647307005
"CCC(CC)NC(=O)N1CCn2cccc2[C@H]1c1ccccc1
",3.7913,0.888562499854,2.7595896970400453
"Cc1sc(Br)cc1S(=O)(=O)NCC1CCOCC1
",2.52392,0.90273365486,2.548609887530377
"C[C@H](c1cc2ccccc2o1)N(C)C(=O)CCn1ccccc1=O
",3.2042,0.7131161166769999,2.7824379111084716
"CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
",1.84224,0.7990547412960001,4.506835830144988
"CCCCNC(=O)/C(C#N)=C/c1cc(OC)c2c(c1)OCCO2
",2.28968,0.495495894078,2.4244230865833014
"Cn1cc(C(=O)NNc2cccc(C#N)c2)c(-c2ccccc2)n1
",2.71568,0.721403059947,2.2053659143579125
"CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)[O-]
",2.1511,0.674551090618,2.5245687768406966
"O=C(CCc1ccc2c(c1)OCCCO2)O[C@H]1CCOC1
",2.1126,0.798712528289,2.751297311698922
"O=C(Nc1ccccc1C(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C1=CSCCO1
",0.5679,0.6223456780709999,3.493493661385405
"Cc1cc2c(=O)n(C[C@H](O)c3cccc(Cl)c3)cnc2s1
",3.15342,0.7950897452949999,2.794747473620108
"C[C@H]1C[C@@H](NCc2ccccc2CS(=O)(=O)N2CCCC2)C[NH+]1C
",0.3773,0.795317217667,4.120441434516518
"C[C@H]1CCC[C@H](N(C)C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C1
",1.9943,0.859447811107,4.392080665788483
"CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cc(C)ccc2C)NC(=O)N1
",4.46764,0.764290782723,2.6583663472297796
"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
",4.5769,0.22854743579,2.9626917124713237
"CCc1ccc(C(=O)[C@@H](Br)CC(=O)[O-])cc1
",1.3352,0.611941084216,3.052610759147834
"CC[C@@H](NC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1)c1ccc(Br)cc1
",4.247,0.612342604861,2.4980726918010383
"Cc1ccc(N2NC(C(=O)Nc3ccccc3)=C3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
",3.15442,0.620426391067,2.859842739736699
"CO[C@H]1CC[C@@H]2OCCN(Cc3c[nH]nc3-c3ccccc3F)[C@@H]2C1
",2.9841,0.916254981328,3.8914350387108287
"Cc1ccc(C)c(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1
",4.06588,0.8006899392929999,2.1167275155284795
"CN(C[C@@H](O)C1CC1)C(=O)c1ccccc1SCc1cscn1
",3.2783,0.767244170712,3.0919259208162693
"CC(=O)Nc1nc(C2CN(C(=O)C3CCC3)C2)cs1
",1.8274,0.924063133528,2.3953270500333925
"C[NH+](C)C[C@@H](N[C@@H]1CCC[C@H]([NH3+])C1)c1ccccc1
",0.0149,0.708236855115,4.672401239209386
"CCS[C@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCN(C(C)C)C1=O
",2.3592,0.8154359220540001,3.728128490198237
"CCS(=O)(=O)N1CCN(Cc2ccccc2)CC1
",1.1539,0.8328042619760001,1.7237457427339944
"C=CCn1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1[C@@H]1COc2ccccc2O1
",4.482,0.336102311301,3.527765766790102
"CC[C@@H](Cc1ccccc1)NC(=O)N[C@H]1c2ccccc2C[C@H]1O
",2.9652,0.784081710244,3.05959212308626
"CCSc1nn2c(=O)cc(COc3ccc(CC)cc3)nc2s1
",3.4044,0.626933122243,2.380409003743063
"CC(C)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
",2.2045,0.782787414751,2.11963939462699
"COc1cc(OC)cc(C(=O)NC[C@H](O)c2ccc(Cl)cc2)c1
",2.8206,0.8457915887019999,2.2923183246624235
"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1
",5.4553,0.34129105933,2.463132360534596
"COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C#N)nc2c1
",3.4299800000000005,0.35484999007,2.6860642669939008
"O[C@H](C[C@@H]1CCCO1)[C@@H]1CCOC2(CCSCC2)C1
",2.6088,0.8628747306739999,4.629175189249625
"Cc1nn(-c2ccccc2)c(C)c1[C@H](C)[NH2+]C[C@@H]1CC[C@H](C(N)=O)O1
",1.14644,0.835150597139,4.1806551802131615
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2ccco2)n1
",4.6941,0.642895795415,2.319842884528292
"Cc1cc2ncn(C[C@@H](O)C[NH+](C)Cc3ccc(F)cc3)c2cc1C
",1.86804,0.7227540041089999,3.886584402052219
"COCc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3F)CC2)cc1
",2.7375,0.863061338434,3.231855082330489
"Cc1ccc(N[C@H](C)C(=O)N2CCC(C)CC2)cc1C(N)=O
",2.15282,0.897743894238,2.5473695050291933
"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
",5.2055,0.521057439668,2.7565285968702185
"CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3[nH]ncc3c2=O)cc1
",3.85514,0.317767011144,2.349210094044288
"O=C(C=C1CCSCC1)NC[C@H]1CCCO[C@@H]1c1ccccc1
",3.7239,0.830355005592,3.6005811935359
"C[C@H](CC#N)N(C)Cc1cc(F)cc(/C=C/C(=O)[O-])c1
",1.3227799999999998,0.7425516885690001,3.503623994515925
"CC(=O)Nc1ccc(S(=O)(=O)/N=C(\[O-])c2coc3ccccc23)cc1
",1.887,0.569440376997,2.641765961451368
"O=[N+]([O-])c1ccc(-c2ncn(Cc3ccc(Br)cc3F)n2)cc1
",3.8032,0.496536201687,2.2538597729738328
"O=C([O-])Cc1c[nH]c2ccc(O)cc12
",0.1659,0.726192404896,2.7423551419051546
"Cc1ncsc1C[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1
",3.20862,0.7780722928980001,3.726916121997944
"CCCc1cc(O[C@@H]2CCOC3(CCC3)C2)c(C(=O)[O-])s1
",2.5446,0.83691778962,4.22896188743386
"Nc1cn(-c2ccc(Cl)c(Cl)c2)nn1
",2.1563,0.817257760664,2.4556296981181736
"COCc1nc(C2CCN(S(=O)(=O)c3cccnc3)CC2)no1
",1.1793,0.8169484667370001,2.431820192554253
"Cc1cnn(CCCNC(=O)CC[C@H]2CCC[NH+](C)C2)c1
",0.40272,0.7307351755,4.163200742351702
"C/C=C/c1ccc(OC(=O)COCC)c(OC)c1
",2.6702,0.5726238977929999,2.1604523490688368
"CC(C)[NH+](CC1CC[NH2+]CC1)C[C@@H]1CCC[C@H](C)C1
",1.0794,0.7544763780689999,5.615706367414516
"CCOC(=O)CS(=O)(=O)C(C)(C)C
",0.7628,0.6531833174239999,2.3865738846242106
"C[C@@H]1CC[C@H](NC(=O)N2CCO[C@H](CC(=O)[O-])C2)[C@@H]1C
",-0.0286,0.811553974532,3.9989539832133385
"CCc1nn(C)cc1NC(=O)c1sc2cccc(F)c2c1COC
",3.735,0.742990362597,2.678664950947537
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@H]1C[C@H]1C
",1.36632,0.499888654767,2.8456790421295466
"CCc1nn(C)cc1C(=O)NCCCCSC
",1.8555,0.761422634253,2.516126810973125
"COC(=O)[C@@H]1CC(=O)N(C)C12CCN(C(=O)c1cc(-c3ccccc3)on1)CC2
",1.9677,0.739457248145,3.5523346656113493
"CC[C@@H](NC(=O)c1ccc(OC(C)C)c(OC)c1)c1ccc(C)cc1
",4.67192,0.7605120330130001,2.2972185211428218
"Cc1ncn(C[C@H](C)[NH2+]CC(C)(C)C[C@H](C)O)c1C
",1.24894,0.790997947746,4.510637450059433
"Cc1ccc(C[C@@H](C)[NH2+]Cc2cnn(C(C)(C)C)c2)s1
",2.70262,0.899108261534,4.082479006170937
"Cc1ccccc1[C@H](C)CC(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",3.31142,0.8511386000069999,2.999756765229348
"O=C(Cc1cccc(F)c1F)N1CCCN(c2nccs2)CC1
",2.7027,0.8601303752420001,2.2588796331136933
"Cn1nnnc1SCC(=O)N[C@@H]1CCc2cc(Cl)ccc21
",1.7593,0.874403405133,2.749227460582297
"CCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)cc1
",0.2192,0.630621698676,3.427624495467379
"CSc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
",3.8217,0.477518924633,2.380481974347917
"Cc1cc(C[NH2+][C@@H]2c3cccc(F)c3CC[C@H]2C)ccc1-n1cncn1
",3.10182,0.775182966304,4.001391226767808
"O=C(C=C1CCSCC1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
",3.7948,0.799700112331,2.7659063825853347
"C[C@@H](c1ccncc1)N1CCC([NH2+][C@H](C)c2ccc3c(c2)CCC3)CC1
",3.4203,0.877836108624,3.869459121504652
"C/[NH+]=C(/NCCNS(=O)(=O)c1ccccc1)N1C[C@@H](C)C[C@@H](C)C1
",-0.4012,0.396749120069,3.644542141753409
"COc1cccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
",3.0208,0.791180409564,3.3447685300471584
"CN(C[C@H](O)C1CC1)c1ncc([N+](=O)[O-])c(N)n1
",0.1741,0.581289406942,3.3966271507574266
"COc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1O
",2.3588,0.93785689508,1.7595518675351671
"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cc(C)ccn1
",3.17322,0.844475859475,2.599178192270056
"CCOc1cc(NC(=O)N[C@H]2CCC[C@@H]2C(=O)OC)ccc1C
",2.85692,0.8119243821559999,2.824087231431827
"Cc1ccc([C@@H](OC[C@@H](O)CN2CCO[C@H](C)C2)c2ccccc2)cc1
",3.18262,0.816249436487,3.1124959389946856
"O=C(COc1ccccc1-c1ccccc1)Nc1cccc2ncccc12
",4.9193,0.529667927978,1.7663244233764832
"CC[C@@H](Cc1ccccc1)N(CC)C(=O)[C@H]1CCO[C@@H]1C
",3.2812,0.790481275166,3.459289397212217
"C[C@H]1CO[C@H](CO)CN1C(=O)[C@@H](C)NC(=O)C1CCCCC1
",0.6796,0.814156025408,3.359684606213367
"Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(Cl)cc1
",3.55672,0.821518345608,1.7233107468462767
"COc1ccccc1CC(=O)NCC(=O)Nc1c(C)cccc1C
",2.60944,0.854820990799,1.7972001977902483
"CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@@H]1COCC[NH2+]1)CC2
",-0.6256,0.765759160146,4.791048671724076
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NC2(C)Cc3ccccc3C2)C1
",3.1278,0.8242541998790001,3.0667209355913885
"CCCS(=O)(=O)N1CC=C(c2c(C)[nH]c3ccccc23)CC1
",3.30522,0.923644402513,2.5339268311321668
"COC(=O)C1CCN(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)CC1
",3.3857,0.8301519505,2.5819921320850376
"O=S(=O)(/N=C(\[O-])[C@@H]1CCC[NH+]1Cc1ccccc1)c1ccc(Cl)c[nH+]1
",-0.1509,0.595987907118,5.300239712375698
"Cc1cc([C@H](C)NC(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)o1
",3.01714,0.7990082047079999,2.6451837868212333
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCC(O)CC1
",2.527,0.896261243815,2.366583152025082
"CN(C)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)c1
",3.0607,0.849494984276,3.0550732717331397
"O=C(NCCCNC(=O)[C@H]1COc2ccc(F)cc2C1)C1CCC1
",1.7994,0.785240873506,2.6127166441401464
"Nc1cc[nH+]c(N2CCc3onc(-c4ccc(Cl)cc4)c3C2)n1
",2.349,0.781249008886,3.4652155479451308
"CC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)C1
",4.17956,0.590951647755,3.0060144922581817
"CCOC(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)n1
",2.559,0.8761247038150001,2.0514772579810625
"Cc1ccc([N+](=O)[O-])c(/C([O-])=N/S(=O)(=O)c2cccs2)c1
",1.46052,0.368994672463,2.9113067783269067
"Cc1cc(O)ccc1N1C(=O)C[C@H](Nc2ccc(Cl)cc2)C1=O
",3.09802,0.8377919143829999,2.5720712092778064
"C[C@H](Sc1nnnn1-c1ccccc1)C(=O)N[C@@H](C)c1ccccc1
",3.0203,0.6823167222290001,2.665603742711559
"Cc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(C4CC4)no3)CC2)cc1C
",2.63134,0.778272312195,2.8413822635266115
"CC(=O)Nc1cc(NC(=O)C(C)(C)F)ccc1F
",2.4707,0.871755128077,2.125577128119575
"CCc1nnc2sc([C@@H]3COc4ccccc4O3)nn12
",2.2607,0.725127243979,3.1119030905611225
"C[C@H](NC(=O)c1ccc2c(c1)CCCC2)C(N)=O
",1.169,0.85042807581,2.360520958449735
"O=[N+]([O-])c1ccccc1[C@@H](O)CCBr
",2.4132,0.5133652705349999,2.8195812274616987
"Cc1ccc(C)c(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1
",3.3910400000000003,0.903734228813,2.2844276003701083
"C/C(=C/c1cccc(OCC(=O)[O-])c1)c1nc2sccc2c(=O)[nH]1
",1.6738,0.767806930329,3.0079237542162627
"C[C@H](NC(=O)N1Cc2ccccc2C1)C1CC1
",2.5103,0.8304181034970001,2.540574460452224
"CCS(=O)(=O)CCCC(=O)C1([NH+](C)C)CCC(C)CC1
",0.8638,0.7707835621670001,3.752502152430624
"CN(C(=O)Cc1cccc(OCC#N)c1)c1ccccc1S(C)(=O)=O
",2.19798,0.792160628926,2.365849898384001
"N#CC1(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)CCCC1
",2.22428,0.808185108431,3.1574477080871435
"COc1ccc(OC)c(COC(=O)c2coc(Br)c2)c1
",3.4163,0.764427783739,2.2344443668200094
"O=C(c1cc2ccccc2c(=O)[nH]1)N1CCCC[C@H]1CCc1ccccc1
",4.1556,0.730242335566,2.5624130639160954
"CC(C)(C)OC(=O)NCCC(=O)N1CCC([NH3+])CC1
",0.1341,0.785682374763,2.8363168168276847
"O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1)c1ccncc1
",3.2138,0.786636405598,2.676568005726139
"C[C@H]1C[C@H]1NC(=O)Nc1ccc(C(N)=O)c(Cl)c1
",1.9688,0.786428480087,2.7249092786806792
"Cc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC[C@H]2CCCO2)c1
",3.03062,0.668675399379,2.4830633078897146
"CC(=O)c1cc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1
",-0.0543,0.771707964461,3.621386351407212
"CC/C(Cc1ccccc1)=N\NC(=O)C(=O)Nc1ccc(Cl)cc1C
",3.71182,0.472533337868,2.1859723350777407
"CC[C@H]1CC[C@H](C#N)[C@H]([NH+]2CCCC[C@@H]2CCO)C1
",1.52468,0.817226351103,5.3001045209787945
"Cc1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C
",3.94908,0.518040878671,2.2622445472134314
"COCC[NH2+]Cc1ncoc1-c1c(F)cccc1F
",1.3296,0.813814392726,3.662110481986056
"C[C@H]1CC[C@H]([NH+]2CCC[C@@H]2c2ccco2)C1
",2.188,0.81094708488,5.1606120165402665
"CCc1c(C)sc(NC(=O)COc2ccccc2)c1C(=O)OC
",3.42302,0.805906781216,1.9855974652815256
"c1ccc2c(CNCc3cnc(N4CCOCC4)nc3)csc2c1
",2.8177,0.768786009669,2.366025111682328
"CCOc1ccc2[nH]c(C[NH2+][C@@H](C)CC)nc2n1
",1.2185,0.818296678749,4.0390813928388765
"Cc1ccc(CNC(=O)N(C)Cc2cccs2)cc1
",3.39812,0.892193819122,1.8770438153193891
"CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(Cl)cc1
",4.9726,0.5864018445279999,2.1399373504494097
"C[C@H](Oc1ccccc1)c1nnc(NC(=O)Nc2cccc(Cl)c2)s1
",4.9755,0.63241688481,2.546306230172924
"O=C([C@H](Cl)c1ccccc1C1CC1)N1CCCCC1
",3.8564,0.7441201012090001,2.6284879118797733
"N#CC[C@@]1(c2ncc(C(F)(F)F)cc2Cl)C=CC=CC1
",4.42138,0.775325955684,3.803841523653453
"CCSc1ccccc1[N-]S(=O)(=O)C[C@@H](C)CCl
",4.0085,0.544643915879,4.105365906644398
"Cc1cnn(C[C@@H]2CCCN2C(=O)CCNc2ncccn2)c1
",1.47472,0.882328250793,2.9717698243753965
"CCCN[C@@]1(C(=O)OC)CC[C@H](N2CCOC[C@@H]2C)C1
",1.171,0.777747829064,3.829933200966419
"CCOC(=O)[C@H]1CCCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3)S2)C1
",3.5854,0.579213274543,2.770440547616044
"CC(C)c1nn(C)cc1C[NH+](C)C1CCC(NC(=O)OC(C)(C)C)CC1
",2.3941,0.842583065343,3.9759468460973046
"CC(C)C[C@H](NC(N)=O)C(=O)N1CCc2ccc(Cl)cc2C1
",2.3077,0.893174507649,2.6496141204138066
"O[C@H]([C@@H]1CCOC2(CCSCC2)C1)[C@@H]1CSCCS1
",2.8883,0.838142585614,5.253251013425451
"O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CCCN([C@H]2N=CN=C3N=CN=C32)C1
",-0.5511,0.7789652092839999,5.075896258304075
"CCC[NH+](C)C[C@H]1CCN(C(=O)NCc2ccsc2)C1
",1.2043,0.823090825598,4.145532269537691
"CC[C@H]1CCCCN1C(=O)c1csc(NC(C)=O)n1
",2.5062,0.924457455455,2.6320483859968515
"NNC(=O)c1ccc(OCc2ccccc2)cc1Cl
",2.5225,0.511540484992,1.6951771486527214
"C[C@H]1C[C@@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)C1
",2.2572,0.772491879145,3.6865707896916735
"COc1ccc(OC)c(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)c1
",4.8663,0.513498571973,2.445864613319559
"Cc1nn([C@H]2CCCC[C@@H]2O)c(N)c1-c1ccccc1
",2.91672,0.874770909392,3.0251695165012533
"Cc1noc(CSc2nnnn2-c2cccc(C)c2C)n1
",2.26286,0.6849296924339999,2.402115928124477
"CS(=O)(=O)NC1CCC([NH2+][C@@H]2CC3(CCCC3)Oc3ccccc32)CC1
",2.2468,0.844728435094,4.330281785148532
"Cc1ccc(N(CCC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
",4.14734,0.686071965963,2.131293981350284
"C[NH2+][C@@H](Cc1ccc(F)cc1Br)[C@H]1CN(C)CCO1
",1.0231,0.904600969911,4.150896660509361
"O=C(CNC(=O)[C@H]1COc2ccccc2O1)NCC(F)(F)F
",0.6211,0.869019521433,2.695688218774464
"Cc1cnn([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1
",-1.35288,0.690113786455,4.807052979935457
"CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)C(=O)C2
",0.5218,0.624788766719,4.819485598761972
"O=C(c1cccc(C(F)(F)F)c1F)N1CC[C@@H](O)C1
",2.0513,0.8017536732770001,2.6481022406882206
"COc1cc(C[NH2+]CC2CC[NH+](C[C@H](C)O)CC2)c2c(c1)C[C@H](C)O2
",-0.2423,0.6575223298899999,5.229528769797151
"COc1ccccc1O[C@@H](C)C(=O)N(Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1
",2.9868200000000003,0.6855462596330001,2.9125387955775093
"C[C@H](NC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1
",2.9534,0.567340620961,2.4425188555909845
"CCOC(=O)Nc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
",4.8674,0.580271039161,2.1183716472267644
"COC(=O)CC[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",0.1676,0.7508418332610001,5.3671337762493065
"CO[C@@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccccc2)C1
",0.9924,0.8578278275550001,2.4660351129696405
"COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)[C@](O)(C(C)(C)C)C1
",2.4496,0.8396107692460001,3.0582693256081983
"CN(Cc1ccccc1OCc1ccccn1)Cc1nc2ccccc2n1C
",4.1793,0.469005206874,2.1774174883774826
"Cc1cc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)nc(C)n1
",4.43344,0.6833124415459999,2.9129279045125753
"CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(N(C)C)c2)c1
",3.4869,0.856992643607,1.8780920388522269
"O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc([N+](=O)[O-])cc1
",4.2596,0.459872858067,2.023030856942915
"C=C(C)COc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC
",4.0561,0.42916776487,2.505198365104052
"Cc1csc([C@H](C)NC(=O)[C@@H](C)Oc2ccccc2Cl)n1
",3.74962,0.884450106824,2.8425722542880423
"C[C@H]1C[C@@H]1C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
",-0.9439,0.7035618728190001,4.084790663820745
"Cn1c(=O)n(C)c2cc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)ccc21
",1.3106,0.726233483387,3.1795560062011234
"Cc1[nH+]cc(CN2CCO[C@H](Cc3ccccc3Cl)C2)n1C
",2.24452,0.867050144191,3.6871011533808415
"C[C@H](C(=O)NC[C@H]1CCCO1)n1nnc2ccccc2c1=O
",0.6477,0.912056995558,2.918543995589808
"CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)s1
",2.88842,0.543256036113,3.544256430013505
"CCOc1ccccc1NC(=O)[C@@](C)(N)C(F)(F)F
",2.3035,0.887963238876,2.7439938605977225
"CSCC[C@@H]1NC(=O)N(Cc2cc(C)cc(C)c2)C1=O
",2.4769400000000004,0.847561744071,2.843729076101006
"C=CC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl
",3.1106,0.32562465833,2.957511526516363
"C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.8402,0.659969652538,2.831903800490128
"CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3OC)n2N)cc1
",3.3492,0.46018615312,2.525256087831289
"CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H]1CCC[C@H]1SC
",2.5632,0.806895507977,3.191901654508752
"O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)[nH]c1=O
",4.6107,0.562112783486,3.027646401104612
"O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2)c1ccco1
",5.5765,0.410107653366,3.4800746716757773
"COc1cccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c1
",3.9076,0.686223784121,2.0162938486026256
"CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1
",2.4069,0.365072813338,2.5322777369703555
"CNC(=O)[C@H](C)C[NH+](C)CC(=O)Nc1ccc(C)c(C)c1
",0.13874,0.7164612507729999,3.845450797296757
"CCCc1cc2c(c(=O)o1)[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
",2.71868,0.6565236498229999,3.2091037142291734
"Cc1ccc(CNC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1
",3.4045400000000003,0.7422596972509999,2.4333559558343034
"COCCCn1c(=O)c2ccccc2n2c(SCC3CCCC3)nnc12
",3.363,0.461124070456,2.434122809301717
"Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
",3.46596,0.8739826884990001,1.9648190944532649
"Cc1noc(C)c1S(=O)(=O)N1CCN(CCC(=O)N2CCCCC2)CC1
",1.00034,0.763341664562,2.2701053587998032
"C[NH2+][C@H](Cc1cccc(Cl)c1)[C@@H]1CCOC2(CCC2)C1
",2.7936,0.902177698326,4.464159227096726
"C[C@H](Oc1cccc(I)c1)C(=O)NCc1ccccc1Cl
",4.0283,0.722082625431,2.360050993828711
"C[C@H]1CN(C(=O)[C@@H]2CCCC[NH+]2C)C[C@H](C)S1
",0.406,0.7515440255670001,5.175053527287809
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(N3CCCC3=O)cc1)CC2
",4.4168,0.513689049327,2.7495174289033706
"Cc1nn(C)c(=O)c(C(=O)N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)c1C
",2.55444,0.840329318688,3.2101528377341837
"Cc1noc(Cl)c1CC(=O)N[C@H](C)c1c(C)noc1C
",2.66116,0.934454656395,3.21317784066977
"CCOC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NN1C
",2.4266,0.49060906724,3.0760197210164897
"Nc1ccc(-n2cc[nH]c2=O)cc1
",0.7478,0.638531484458,2.3593012884703644
"COc1ccccc1-c1nnc([S-])n1/N=C/C=C/c1ccccc1[N+](=O)[O-]
",3.315,0.276717455426,3.0517964913085507
"COc1cc([C@H]2SCC(=O)N2Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)ccc1O
",5.1668,0.400946622959,2.9194127347709475
"CC(C)CN(c1cc(Cl)ccc1C#N)C1CCCC1
",4.6166800000000014,0.766950219178,2.4168715850339506
"Cc1ccc(-n2ncc3c(NCc4ccc(Cl)cc4)ncnc32)cc1C
",4.69784,0.545449160671,2.1413636433098144
"O=C(C[NH2+][C@H](C1CCCC1)C(F)(F)F)Nc1ccc2c(c1)OCCCO2
",2.4709,0.832925526955,3.5942460738965334
"CC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
",2.4876,0.703542846722,1.8778068018631051
"COc1ccc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)cc1OC
",4.40678,0.6208457242759999,1.888302919667657
"O=C(NCCC1=CCOCC1)Nc1c[nH]nc1-c1ccccn1
",2.33,0.739683503172,3.0727180535168195
"Cc1nc(Cl)sc1C(=O)N[C@@H](C)C[NH+]1C[C@@H](C)C[C@H](C)C1
",1.7840200000000002,0.890138964239,4.7733866043761495
"COc1nc(C)cc2ccccc12
",2.55182,0.659473597261,1.8337387105077865
"CN1CCO[C@H](CNC(=O)Cn2ccc3ccc(Cl)cc32)C1
",1.7415,0.93992155942,2.8347495050291918
"C[C@]1(C(=O)NC2CCCC2)C[C@@H]1Br
",2.2187,0.745485422383,3.202098630170118
"C[C@H]1Cc2ccccc2N1C(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1
",4.5271,0.604184030777,2.7881509841582726
"CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCCC[C@H]4CC)ncn3n2)cc1
",2.9115,0.662466808971,2.958016555925292
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)N(C)[C@@H](C)c2cccnc2)c1
",3.2799,0.817858798277,2.920062765229348
"C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O
",3.859,0.6614292457590001,3.074903777975184
"O=C(Cc1cccs1)N(C[C@@H]1CCCO1)c1nc2c(F)cc(F)cc2s1
",4.3907,0.6171613618339999,3.023078406536865
"COc1ccc([C@H](C)[NH2+][C@H]2CC(=O)N(C(C)(C)C)C2)cc1
",1.719,0.925050741197,3.9484860055095963
"CCC([NH3+])(CC)C(=O)Nc1cnoc1
",0.4138,0.7505736476420001,3.8691765371091424
"COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1[N+](=O)[O-]
",4.3544,0.436017032895,2.0554597933160963
"C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccn1
",2.0133,0.842369242651,2.4244621665282065
"CCc1ccc([C@H](NC(=O)NC[C@H](O)c2ccco2)C(C)(C)C)o1
",3.555,0.735562393411,3.473418177657804
"CCc1ccsc1CNC(=O)CCCl
",2.5556,0.774266809762,2.5680746685323754
"CC(C)C(=O)/C(C#N)=c1/s/c(=C\c2ccc(C(C)C)cc2)c(=O)n1C1CC1
",3.09628,0.790667475766,2.8197069945039868
"Cc1nnc(CN(C)C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)n1C
",2.19722,0.907693156876,2.891352768634464
"CCO/C=N/Nc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1
",3.2260000000000004,0.42751025105,2.805745710716188
"CC(C)(C)C(=O)NC[C@@H]1Cc2cc(C(C)(C)C)ccc2O1
",3.4499,0.8861346497700001,2.771337625417462
"Brc1cn2c(C[NH2+]CC[C@H]3CCCO3)cnc2cn1
",1.1243,0.848991143195,4.342830311147173
"COc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)cn1
",2.80462,0.911962103106,2.237709663972128
"CC/[NH+]=C(/NCC#Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1
",0.9961,0.370967367904,3.381202302951542
"CCC(=O)N[C@H](CCSC)C(=O)Nc1ccc2[nH]c(C)cc2c1
",3.06272,0.7203201290569999,2.7321262573547305
"CCOC(=O)C1=C2SC(C(=O)OC)=CC(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1
",1.89328,0.684495787837,3.368980168186914
"Cc1ccc(Cl)cc1NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23
",2.78452,0.849742599981,4.243196163352262
"CC(=O)c1ccc(NC(=O)[C@H](SCc2ccco2)C(C)C)cc1
",4.3787,0.7326052340610001,2.6759563054316544
"CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccccc2)CC1
",1.7217,0.7947518235240001,2.6144702309666368
"CC(C)[NH+](CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(C)C
",-1.936,0.637522509682,3.562680842074225
"C[NH+]1CCN(c2ncccc2CNC(=O)C2(C(N)=O)CC2)CC1
",-1.702,0.598772727053,3.5955287152815263
"COc1cc(CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)ccc1O
",0.2656,0.645559109982,3.782136141149164
"CC(C)c1nc2cc(N[C@@H](C)c3nnc(-c4ccccc4)o3)ccc2o1
",5.1743,0.515220086221,2.8365005603830187
"Cc1cccc(O[C@@H](C)CNC(=O)Nc2cnn(CC(F)F)c2)c1
",3.04562,0.8059837851430001,2.904985702693533
"C[C@@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(Cc4ccncc4)[C@H]3c3ccc(O)cc3)ccc2O1
",2.6914,0.608377207657,3.5443506714093047
"O=C(Cn1cnnn1)N1CCC2(CC1)C[C@H](c1ccccc1)C[NH+](C1CC1)C2
",0.5167,0.8550613608859999,4.663085823805495
"C[C@@H](Oc1ccccc1)C(=O)OCc1nnnn1-c1ccccc1
",2.173,0.648729318467,2.462429501283003
"OC[C@@H]1CCCN(C(=S)NCCC2=CCCCC2)C1
",2.4557,0.612888922603,2.986564881576744
"C[C@@H](c1ccc(Cl)cc1)[NH+](C)C[C@@H]1CCC(C)(C)[C@@H]1O
",2.7128,0.8731571990350001,4.552279391138745
"O=[N+]([O-])c1cccc2c1CCN(Cc1ccc(-c3cccnc3)o1)C2
",3.8081,0.518999319065,2.4249551350175267
"CC(C)(C)c1cc(C(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)[nH]n1
",1.5682,0.6728482489859999,3.0751207426547804
"CCCCn1c(S(=O)(=O)Cc2nc(-c3cccs3)no2)nc(C)c1C
",3.38544,0.611712183678,2.7680250823304893
"Cc1nc(C)c(C(=O)NCC2CCC(c3nc(C(C)C)ncc3-c3ccncc3)CC2)o1
",4.97064,0.564875589947,2.8674351151770026
"Cc1cc(Oc2ccc(C=O)cc2[N+](=O)[O-])nc(-c2ccccn2)n1
",3.36002,0.39153207655,2.4522904561116365
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@H]([NH+]2CCC[C@@H]2C(C)C)C1
",-1.2957,0.6960387276350001,6.308343913283268
"CCOC(=O)c1ccc(CSc2nc(-c3cccnc3)n[nH]2)o1
",2.9287,0.543427500167,2.5610844342826735
"OCC/N=C1/CCCc2c1[nH]c1ccccc21
",2.2856,0.8151264500290001,2.711408427994403
"COc1sc(C[NH+](C)CC(=O)Nc2cc(C)ccn2)cc1Br
",1.87602,0.803679040854,4.176559341094766
"COc1ccc(C(=O)Nc2cc(C(=O)N(C)C)cn(C)c2=O)cc1OC
",1.3566,0.879958995993,2.094108170782341
"CCOC(=O)CN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc(F)cc1
",1.3869999999999998,0.454514333586,3.2411904791062893
"C/C=C\C=C/C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
",3.6358,0.6608923083470001,2.491674650419132
"CC[NH+]1CCN(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)CC1
",0.5786,0.8671341274429999,3.8196786841274215
"CCOC(=O)/C=C\S(=O)(=O)c1ccc(Cl)cc1
",2.1905,0.625575667214,2.1792475182954067
"O=C(Cc1cc(-c2ccc(Cl)cc2)on1)Nc1ccc2c(c1)OCO2
",3.9049,0.7416121627750001,2.108312563890024
"COc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3nccs3)C2=O)cc1OC
",1.6917,0.5802907031260001,2.369040941595108
"CC1CCN(c2cc(NC(=O)C3CCN(c4ccc(-n5cccn5)nn4)CC3)ncn2)CC1
",2.5437,0.6350711786959999,2.6828044078089044
"CCN(CC[NH+](C)C)Cc1cc2cc(C)ccc2[nH+]c1N1CCC[C@H](O)C1
",0.88982,0.770394354525,4.5454209355913875
"Cc1ccc(NNC(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)n[nH+]1
",0.22962,0.7129024768369999,4.190354120413808
"Nc1ccc(C(=O)N[C@H]2CCCc3ccc(F)cc32)cc1[N+](=O)[O-]
",3.1235,0.506552369617,2.6417806510287796
"COC(=O)[C@@H](c1cccc(Br)c1)N(C)CC1=CCCOC1
",2.9417,0.596630991948,3.305764422772649
"O=C(CSc1nc([O-])c(-c2ccccc2)c(=O)[nH]1)NC1CCCC1
",1.6614,0.640154230555,2.5947017003110897
"CC(C)c1ccsc1C(=O)N1CCN(c2ncccc2C#N)CC1
",3.10058,0.8504382072059999,2.467553165980968
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1
",3.88652,0.767079885618,2.3162664178958017
"C[C@H](NC(N)=O)C(=O)N(C1CC1)[C@@H](C)c1cccc(C(F)(F)F)c1
",2.8142,0.8568652659129999,3.1342666292062544
"C[C@H](NC(=O)c1ccnc(Cl)c1)c1cc(F)ccc1N1CC[NH+](C)CC1
",1.6998,0.803657248127,3.683036880720216
"C[C@H](CC(=O)NC[C@](C)(O)c1cccs1)Cc1ccc(Cl)cc1
",3.9941,0.764015218639,3.154462952585674
"C[C@H]1CN(c2ccc(NC(=O)C3C[C@@H](C)O[C@H](C)C3)cc2F)C[C@@H](C)O1
",3.5814,0.8687156526950001,3.548453341621225
"O=C([C@H]1CCCC[C@H]1C(F)(F)F)N1CCC(OCc2ccc(F)cc2)CC1
",4.702,0.669994980478,3.1150009380085666
"CCO[C@@H](C)C(=O)OCc1ncc(-c2ccc(F)cc2)o1
",2.9489,0.759133417501,2.6858603810516595
"CC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc2c1=O)C(=O)[O-]
",-0.36638,0.830022562814,3.1241078249547662
"CCc1oc2ccccc2c1/C=C/C(=O)NCc1ccc[nH]1
",3.6529,0.686882267908,2.620553645648295
"CC[NH+]1CC[C@H](N(C)Cc2cn(-c3ccccc3)nc2-c2cccnc2)[C@H](C)C1
",2.6793,0.7004470145739999,4.200399634788516
"CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)cnc3c2CO1
",3.3576,0.7115436045739999,2.6442810317150918
"CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cnc(Cl)c(C)c1
",2.95972,0.85338675934,2.7437808246624233
"Cc1nc(CN2CCSC[C@@H]2c2ccccc2)cs1
",3.74162,0.8317035845990001,2.8228910254328863
"C[C@@H]1CCN(C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)C[C@@H]1O
",2.8005,0.858811254956,3.2729989756476376
"COc1cc(C)cc(C(=O)Nc2ccccc2-c2nncn2C(C)C)c1O
",3.80092,0.6950247900100001,2.4134576541457147
"Cc1ccccc1[C@H](C)NC(=O)N1CCC(C(=O)N(C)C(C)C)CC1
",3.3444199999999995,0.89293606646,2.6307705966887607
"Cc1nc(-c2c[nH]c(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)cs1
",3.94372,0.544607311841,2.4013037809616367
"CCN(C[C@H]1CCOC1)C(=O)NCC1([NH+]2CCCCC2)CCN(C)CC1
",0.5876,0.736058808943,4.359522098844558
"COc1ccccc1[C@H](C[NH3+])Sc1cc2ccccc2[nH]1
",3.2518,0.699067172242,3.3834912058534186
"CC[C@@H](COC)n1c([C@@H](C)Cl)nc2cc(C)cnc21
",3.63702,0.7652539535699999,3.5122644678109136
"COc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)n[nH]3)CC2)cc1
",3.0477,0.76606897113,2.1764914925098804
"C[C@@]1(C(=O)[O-])CCCN(C(=O)[C@@H]2CCCCC[C@@H]2[NH3+])C1
",-0.4442,0.722765958928,4.398109629537848
"CC[NH+](CC(=O)NCC(C)C)CC1CC[NH2+]CC1
",-1.3632,0.547822297601,5.278689266142044
"CC[C@@H](Nc1cccc(F)c1[N+](=O)[O-])c1nc(C(F)(F)F)cs1
",4.7724,0.458315957273,3.1546574840917034
"Cc1cc(NC(=O)NC[C@@H](c2ccco2)[NH+](C)C)ccc1[NH+]1CCCC1
",0.90552,0.6295760257899999,4.712362290112749
"C[C@@H]([NH3+])c1cc(Br)ccc1OC/C(Cl)=C/Cl
",3.4498,0.8848812802220001,3.85336925646447
"Cc1c(C(=O)NCC(=O)N2CCc3ccccc32)cnn1-c1ccncc1
",1.89482,0.7743464783149999,2.294072707400153
"N#CC(C#N)=Cc1cccc(NC(=O)c2ccccc2Cl)c1
",4.02286,0.838682863778,2.15138216611976
"CCCN(C(=O)CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)[C@H]1CCS(=O)(=O)C1
",-2.7127,0.463494847293,4.313420135866757
"CCOC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2-n2cccn2)C1
",2.6793,0.8633266374009999,2.6123696917113857
"Cc1cc(CN2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)no1
",2.94956,0.932110869891,2.0737156094198816
"COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(F)cc3)C2=O)cc1
",2.4131,0.649668297354,2.107915685459446
"CCc1onc(C)c1NC(=O)C(C)(C)c1cccc(Cl)c1
",4.11512,0.889318038619,2.6038784382459355
"CCOCc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC
",3.2127,0.867915260584,1.9691224360970416
"Cc1cc(CN(C)Cc2nc3ccccc3o2)no1
",2.75622,0.715025920937,2.3340271253427005
"O=C(c1ccccc1Cl)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O
",4.6171,0.514836729205,2.1626536985088163
"NC(=O)c1cncc(N(Cc2cccs2)Cc2cccs2)n1
",2.9053,0.747808491635,2.6517334533406043
"CCCn1nccc1[C@@H](NC)C(C)(C)[NH+]1CCCC1
",1.0109,0.816204011674,4.54270266756434
"C[C@@H](CCC(C)(C)C)NS(=O)(=O)CC1CCC1
",2.9207,0.7918840869689999,3.0053423800326424
"O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3cccc(F)c3)cc21
",3.9845,0.690282309474,2.20416732047938
"CN1CCC[C@]2(CCN(C(=O)CCN(C)S(C)(=O)=O)C2)C1=O
",-0.2612,0.73521640639,3.5964575303162167
"Cc1ccccc1-n1cc(C(=O)N(Cc2ccccc2)[C@H](C)CCO)cn1
",3.5940199999999995,0.680353058487,2.7346999618283085
"Cc1ccnn1CC(=O)N1CCC[C@@H]1c1nc(-c2ccccn2)no1
",2.00022,0.7262915085930001,2.9595777001413133
"CC[NH2+][C@H](C)c1ccc(Sc2nncn2C)cc1
",1.6106,0.899072700429,3.7536660082234894
"C[N+](C)=c1ccc2nc3c(C(=O)[O-])cc(O)c(O)c3oc-2c1
",-0.2609,0.376287494138,3.5304510494944488
"C[C@H](C(=O)N1CC[C@@H](C)[C@@H](O)C1)c1c(F)cccc1F
",2.2976,0.905981270934,3.3796834756916936
"O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1cc(F)c(F)cc1Cl
",-0.0565,0.7997197673109999,3.462802119052625
"CCc1nn(C)c2c1[nH]c(=S)n2[C@@H](C)CN1CCOCC1
",1.88799,0.881873126319,3.5284786339851664
"NC(=S)N/N=C\CC(O)(C(F)(F)Cl)C(F)(F)Cl
",1.5898,0.238917753332,3.7622841642581384
"CN(C(=O)c1cn(C)nc1C(C)(C)C)c1ccccc1
",2.9942,0.833228304639,2.3342978466734885
"CC[NH2+]CCSCC[NH+](C)C
",-1.5526,0.4795130980899999,5.9203326439895365
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@@H](C)c2ccc(-n3cccn3)cc2)C1
",2.918,0.814185403236,2.9368758709703418
"COc1ccc(C[NH2+]C2CCCC2)cc1F
",1.8403,0.834932113905,3.247354160967061
"COc1ccc(CNC(=O)Cc2c(C)c3c(O)cc(C)cc3oc2=O)cc1OC
",2.99154,0.6144614869430001,2.2940664599827616
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1
",1.8304,0.7163272412630001,3.4336574554557617
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
",0.8898,0.588008366891,3.99004967031337
"O=S(=O)(NC1CCCCC1)C1=CC=C[C@H]2NSN[C@@H]12
",1.1854,0.6915488021080001,4.294513338171321
"NC(=O)[C@@H](CNC(=O)Cc1ccccc1F)Cc1ccc(F)cc1
",1.9677,0.817980164656,2.4244931653801007
"COc1cc(NC(=O)CC(C)C)ccc1NC(=O)c1cc2ccccc2o1
",4.6783,0.634327239828,2.007902277627496
"CC(C)C[NH2+][C@H](C)CCCC(C)(C)O
",1.5355,0.651371760726,4.334795195073036
"CCc1ccccc1NC(=O)C[NH+](C)[C@H](C)C(=O)NC1CCCCC1
",1.5396,0.7077842334800001,3.5818819844698018
"CCN(Cc1cnc(C(C)(C)C)s1)C[C@H](C)C#N
",3.4221800000000004,0.801905909005,3.2821973430651203
"c1ccc(C[C@H]2CCCN(c3ccncn3)C2)nc1
",2.3307,0.843805100169,2.7192248889378017
"COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(Cl)cc1
",3.2743,0.634600348785,1.729393859512296
"CC(C)(C)OC(=O)NCC[C@@H]1CCC[NH2+]1
",0.627,0.738505934965,4.155275964582562
"C[C@H](N[C@H](C(N)=O)c1ccccc1)c1ccc(F)c(F)c1
",2.842,0.883035080051,2.6955571349246448
"CCN(C(=O)CNc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1
",3.3876,0.8508907492769999,1.9586239510021224
"CCc1nsc(N(C)CCCN2CC[NH+](C)CC2)n1
",-0.2429,0.808454616522,3.9346617640373376
"C[NH2+]C[C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCO2
",0.4218,0.828149848477,3.6907785182742394
"CCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1Br
",4.5375,0.54827843556,1.9644537830109967
"O=C(COc1ccccc1F)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
",5.2051,0.372556854417,2.28505063580694
"CC(C)[C@@H]1CCCN(C(=O)c2ccc(CNS(C)(=O)=O)o2)CC1
",2.2271,0.891997318353,2.7771395471898948
"CCN(c1ccccc1)c1ncnc(Nc2ccc(C)cc2)c1[N+](=O)[O-]
",4.59482,0.494382237509,2.253006204640375
"CC[C@H]1[C@@H]2C[NH2+]C[C@@H]2CN1Cc1[nH+]c(C)ccc1[O-]
",-0.71368,0.816578565067,6.154665341773491
"Cc1ccccc1NC(=O)[C@@H]1[C@@H](C)Nc2ncnn2[C@H]1c1cccc(F)c1
",3.38392,0.731820014343,3.6617414942861295
"O=C(NCCc1c[nH]c2ccccc12)c1ccc(OC(F)(F)F)cc1
",4.039,0.704694156706,1.9507749631538898
"O=C(CCCNC(=O)N1CSC[C@@H]1C(=O)[O-])NC1CC1
",-1.1204,0.637086027745,3.326685439737369
"COc1ccc(CCNC(=O)Nc2cccc(-n3nc(C)cc3C)c2)cc1OC
",3.87054,0.61720821476,2.065076741408655
"COC(=O)c1cc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2C)ccn1
",2.5315,0.8831764449089999,3.0069644688578627
"CC[C@@H](C)n1cc(C(=O)NCC(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1
",3.1276,0.813228726734,3.011904947565826
"CC(C)CCCNC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
",0.5925,0.744634662508,3.6640506248345237
"CC(C)C[C@@H](C)[NH2+]CCc1nc(-c2ccc(Cl)cc2)no1
",2.9305,0.847756789631,3.471209533594031
"O=C(NC1CCCCC1)c1cn2c(n1)CN(C(=O)Cc1ccccc1)CC2
",2.5305,0.902681854945,2.337956925810758
"Cc1cc([O-])c([C@@H](c2cccc(Cl)c2)[NH+]2CCC(C)CC2)c(=O)n1Cc1ccco1
",2.92922,0.6758540035349999,4.212181266553477
"CCCC(=O)c1ccn(C[C@@H]2Cc3cc(C)ccc3O2)c1
",3.78302,0.758475073803,3.0034774605822987
"C[C@@H]1CC(C)(C)C[C@](CO)([NH2+]Cc2noc(C(C)(C)C)n2)C1
",2.0078,0.8962402504260001,4.645433099706028
"O=C([O-])c1nnn(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(Cl)c1
",2.97,0.7072630122679999,2.5638278248054056
"CC(C)[C@@H](C#N)OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",2.73588,0.719141143867,4.430572335077742
"CC(C)Oc1cccc([C@@H]2CC[C@H](C)[NH2+]C2)c1
",2.3031,0.8543573997930001,3.906139280683165
"[NH3+]CCCN1CCCC[C@@H]1CO
",-0.5348,0.624168681684,3.5969971210149785
"Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2C)cc1
",2.14452,0.815777884594,2.918025385398888
"c1ccc2c(c1)-c1nncn1N[C@H]2[NH+]1CCC(c2nc3ccccc3[nH]2)CC1
",1.8396,0.5052585981600001,4.1911441320655385
"Fc1ccc2nc([C@H]3CC[NH2+]C3)[nH]c2c1
",0.7527,0.7222893214380001,3.9948424834295686
"CCc1ccc(C[C@H](O)c2cc(F)cc(F)c2)nc1
",3.1983,0.904848609055,2.674117181352438
"C[C@H](C(=O)[C@H](C#N)c1ccccn1)c1ccc2c(c1)OCCO2
",2.83278,0.862126675626,3.2933216501381217
"COC1CC[NH+](CCNC(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1
",1.0208,0.755794937782,3.4829454669458735
"c1ccc2c(Oc3ccc(-n4ccnc4)cc3)ncnc2c1
",3.6078,0.563007287927,2.113250629914029
"CC(C)Oc1cccc(NC(=O)CNCc2ccccc2Cl)c1
",3.8555,0.7835079494930001,1.8501677019679172
"Cc1cccc(C)c1-n1nnnc1SCC(=O)NC1(C#N)CCCCC1
",2.71392,0.809205254193,2.591701838736011
"COc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC
",1.6543,0.7431911572650001,2.1467556512919703
"CC(C)n1cc(Br)cc1C(=O)N1CCO[C@@H]2CCCC[C@H]21
",3.6151,0.7915301049179999,3.345870963994466
"O=C(c1cc2c(cc1O)OCO2)N1CC[C@H]2CCCC[C@H]21
",2.5256,0.8614428513779999,3.0415540084298867
"O=C([O-])C[C@@H]1CCC[NH+](Cc2nccs2)C1
",-0.922,0.776372808162,5.308196968505324
"Cc1cc(-c2nnn(CCCCCCO)n2)ccc1F
",2.34032,0.7904250167360001,2.2608081030837472
"Cc1ccc(-c2ncco2)cc1NC(=O)N(C)[C@@H](C)c1cccc(O)c1
",4.58052,0.6891607420100001,2.8608238143345464
"CC[C@H]1Nc2ncnc(OC)c2NC1=O
",0.6278,0.7586986921080001,3.4553438820309674
"[NH3+]C[C@@]1([C@H](O)c2cc(Br)c(Br)o2)CCOC1
",1.4866,0.8708337948970001,4.759057275589544
"CN(C)C(=O)Nc1ccc(Br)cn1
",1.9376,0.824627180943,2.151157991767068
"CC1(C)C[C@H]([NH2+]C2CCC(N3C(=O)CCC3=O)CC2)C(C)(C)O1
",1.3561,0.806385483582,4.288524162574512
"COCCCNC(=O)NNc1cc(OC)ccc1Cl
",2.0112,0.53249603516,2.0929525719715425
"CNS(=O)(=O)c1ccc([C@@H](C)Nc2nc3ccccn3c2[N+](=O)[O-])cc1
",2.3237,0.504750855803,2.9300287142291737
"CC[C@@H](CC(=O)Nc1ccc2c(c1)COC2)c1ccccc1
",4.2392,0.8596557720799999,2.602184120413808
"CCn1c(SCC(=O)NNC(=O)C2CC2)nnc1-c1ccccc1
",1.6145,0.618645339685,2.07480497593572
"C[NH+](Cc1coc2ccccc12)CC1(O)CCCC1
",1.7526,0.885287311848,3.8721371892690506
"Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(C)C
",5.11212,0.4707380071140001,2.8739953438133874
"CN1CCOc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O
",2.5424,0.924852801604,2.0047802463466144
"O=C(NC1CC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
",3.5460000000000003,0.883368948386,1.8376715213448165
"CS[C@@H]1CCC[C@@H]1NC(=O)c1ccc(F)cc1O
",2.5452,0.884629868467,3.1676787017576022
"CCc1cc(OCC(=O)N(CC)C2CC2)c2ccccc2[nH+]1
",2.6060000000000003,0.8203574891859999,3.2995097095440773
"COc1ccc(NC(=O)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1
",2.149,0.862197635342,2.4916674876179474
"CCCn1cc(NC(=O)CCN2CCN(c3cccc[nH+]3)CC2)cn1
",1.258,0.831393438698,3.1460855881260628
"COCC[NH2+]Cc1cc(F)c(-n2ccnc2C#N)c(F)c1
",0.73198,0.8121591381290001,3.824477257981061
"COC(=O)c1sc(-c2ccc3c(c2)OCCO3)nc1Cl
",3.0213,0.789293859948,2.30653441887322
"COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(Cl)cn3)n2)c1
",4.0101,0.687494798868,2.431699164495185
"COc1ccc(C[NH+]2CCC(CNC(=O)c3nccc4ccccc34)CC2)cc1
",2.4683,0.679451868644,3.1134565957293714
"COC(=O)[C@H](NC(=O)CCc1cccnc1)c1ccc(F)cc1F
",2.3229,0.824549423997,2.632330134381249
"Cc1ccc(C)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)c1
",3.63234,0.895390224935,2.4396604231433368
"CC[NH+]1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1
",2.09128,0.8006447946009999,3.408388643974324
"O=C(NCC1(c2cccs2)CC1)NC(c1ccccc1)c1ccccc1
",4.8685,0.617325689145,2.2495062101114343
"COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)[NH+]3C)cc1OC
",1.0687,0.856904851734,4.981251452851941
"O=C(c1ccccc1O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",1.6780000000000002,0.906190426008,1.90807607134148
"Cc1cc(CCCC(=O)NCc2ncccc2C)c(C)s1
",3.70746,0.8589122785529999,2.294430321866328
"O=C1NC(=O)N2CCS[C@@]2(Cc2ccccc2)N1
",1.3645,0.855885527887,3.5430983785680787
"C/C=C/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",1.56,0.344183090106,2.475954915106408
"[NH3+][C@@H](Cc1ccccc1F)c1csc(I)c1
",3.0175,0.817473494763,3.769140777036921
"CC(C)c1nc([C@@H](C)[NH2+][C@H](C)c2ccc(N3CCCC3=O)cc2)cs1
",3.7789,0.828742705219,3.89094396249178
"COc1ccccc1-c1cc(COc2ccc(F)c3c2C(=O)C[C@H]3C)on1
",4.7582,0.621959307485,2.914566894895241
"COc1ccc(C)cc1CCNC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
",2.12832,0.765867456323,3.1143365302942883
"CCCN[C@@H](c1ccc(OC)cc1)[C@@H]1CN(CC)CCO1
",2.4566,0.8364157819779999,3.0026622808132406
"CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cncc(Br)c2)c1
",3.53338,0.321953808078,2.395413214198621
"O=S(=O)([N-]c1ccc(F)c(F)c1)c1ccc(N2CC[C@H](O)C2)nc1
",2.3249,0.912056319483,3.68422037548343
"Cc1nn(CCO)c(C)c1C[NH+]1Cc2ccccc2N(C)C[C@@H]1C
",0.91564,0.889798736189,4.209785540146061
"COCc1cc(C[NH2+]CC(=O)NC2CCCCCCC2)n[nH]1
",0.8486,0.708962340766,3.3104122994944483
"CCc1ccc(Oc2ccc3nnnn3n2)c(N)c1
",1.4562,0.7202560304060001,2.58908586660144
"C[C@@H](NC(=O)NC1CC[NH+](CC(N)=O)CC1)[C@H](C)c1ccccc1
",0.0104,0.607719451978,4.190613783544453
"Cc1cccc(C)c1OCC/C([O-])=N/S(C)(=O)=O
",0.79074,0.594669812443,2.866113502914992
"CN1C(=O)C[C@@H](NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)[C@@H]1c1ccc(Cl)cc1
",0.9766,0.740147385501,4.469078341621223
"O=C(c1ccsc1)N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1
",2.9168,0.853076205564,2.8607495260469715
"CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1
",3.98592,0.8456194004109999,1.5406975507351426
"CC[C@@H]1CCCC[C@]1([NH3+])[C@@H]1CCOC2(CCC2)C1
",2.9166,0.798895809612,4.917453145537322
"O=C(CN1CCN(c2ncccn2)CC1)NCC[C@@H]1COc2ccccc2O1
",0.9449,0.807036798418,2.7687395312446714
"CC(C)n1cc(C#N)c(NC(=O)C(=O)NCC[NH+]2CCCC[C@@H]2C)n1
",-0.15232,0.6648117696320001,4.699096719300188
"COc1ccc(-c2csc3ncn(CC(=O)N4CCCCCC4)c(=O)c23)cc1OC
",3.5448,0.607928066133,2.2865323511639506
"Cc1ccccc1C(=O)NNC(=O)C1[C@H]2CCCC[C@@H]12
",2.1922200000000003,0.813237143178,3.0033365121289415
"O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCOc2ccc(CO)cc2C1
",2.569,0.734407778474,2.3025083993635183
"CNc1cc(C[NH+]2[C@@H](C)CCC[C@H]2C)ccc1[N+](=O)[O-]
",1.9823,0.6572809767109999,4.5370469721951885
"CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3OC)cc21
",3.7039,0.656439118078,2.3017028110187336
"Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cncc2ccccc12
",3.70372,0.5737761271140001,2.0400964593643667
"Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)[C@@H]1CCCC[NH+]1C)C2
",1.00062,0.734928209513,4.0802646450504465
"CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",1.2262,0.612625586665,2.552731677640089
"CC(C)CN1C(N)=[NH+]C[C@@]1(C)c1cc(Cl)ccc1Cl
",1.5755,0.897972713343,3.976347489556998
"C[C@@H](c1ccccc1Cl)N(C(=O)Cc1cn2ccsc2n1)C1CC1
",4.3439,0.650575609828,3.063698092103948
"C[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1cc(C#N)ccc1OC(F)F
",3.61798,0.7136402071619999,2.708049868075328
"C[C@H](CS(C)(=O)=O)[NH+](C)CCC(=O)Nc1ccc(Br)cc1F
",0.8646,0.7300526183939999,3.944448012262788
"O=C(c1ccco1)N1CCC[NH2+]CC1
",-0.3111,0.691471290906,3.5028712048291
"Cc1cc(-c2csc([N-]S(=O)(=O)c3c[nH]c4ncccc34)n2)c(C)o1
",4.2903400000000005,0.550988955937,3.521775179838613
"COc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=O)N=C2[O-])cc1[N+](=O)[O-]
",2.22082,0.456010361214,2.7966586935138107
"CC[NH+](CC)Cc1ccccc1CNC(C)=C1C(=O)NC(=S)NC1=O
",0.0058,0.322484434317,3.5618485605913577
"O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
",2.4451,0.809664865917,2.076152566386737
"CC[C@@H](C#N)OC(=O)c1cn(CCC(C)C)nn1
",1.78318,0.723923624024,3.2385599411812884
"Cc1cnn(CCNc2ncc(S(C)(=O)=O)c([C@H]3CCC[NH2+]C3)n2)c1
",-0.06208,0.764922951982,4.087030363434028
"O=C([C@H](NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1)N1CCCC1
",2.6068,0.864706954913,2.513163961858256
"COc1cc(NC(=O)Nc2ccc(Cl)cc2)c(OC)cc1Cl
",4.6546,0.8129606403090001,1.7379127645007555
"C[C@H](CNC(=O)N[C@@H](c1ccccc1)C1CC1)C[NH+]1CCCC1
",1.7517,0.710306176152,4.144837034753507
"Cc1cccc(NNC(=O)c2cnc3ccc(F)cc3c2)c1
",3.43922,0.7125497277860001,2.0521189615823605
"NC(=O)c1cccc(NC2(CC(=O)[O-])CCC2)n1
",-0.3449,0.766993713047,3.099358911078257
"Brc1cccc(OC[C@@H]2COc3ccccc32)c1
",4.0041,0.822792592354,2.5460157392915352
"C[C@H]1CCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])C[C@@H]1O
",2.3788,0.656104923341,3.1885107461558766
"CCc1nc(NC(=O)Cc2ccc(Cl)cc2)sc1C
",3.84852,0.901054051168,1.974774342653692
"C[C@@H](Cc1cccs1)C(=O)N(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",2.7409,0.821611352728,3.6969625759485503
"Cc1cc(F)c(N)cc1S(=O)(=O)N[C@H](CO)CC(C)C
",1.40162,0.6999563362469999,2.8778440142397894
"CC(C)(C)Oc1ccccc1CNC(=O)NC(CO)CO
",1.0163,0.63936175107,2.2440023248856096
"C[NH2+][C@@H](c1ccco1)C1(N(C)C)CCC(C)CC1
",2.0244,0.892233838972,4.225464958449736
"Cc1nc(N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c2cccnc2n1
",4.08592,0.6290325593339999,2.7821424065368654
"COc1ccc(NC(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1C
",3.19862,0.808616851763,2.45842903275738
"Cn1ccc(CNC(=O)NCc2cccnc2-n2cccn2)c1
",1.6052,0.757955280036,2.508111529575441
"C[NH+]1CCC(NC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)CC1
",0.5744,0.644835179102,3.120417223351393
"[NH3+][C@H](c1ccccc1)c1[nH]nc([S-])[nH+]1
",-0.5391,0.67552254125,5.0165136566114965
"Cc1ccccc1CN1CCN(C(=O)c2cc(NC(=O)C3CC3)n(-c3ccccc3)n2)CC1
",3.48722,0.619215848128,2.2182642032928577
"COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccccc2Cl)cc1
",4.856319999999998,0.613242818112,3.3759706281206583
"COc1ccc(Cl)cc1[C@@H](CC(C)C)NC(=O)N[C@@H]1C=C[C@H](CO)C1
",3.672,0.627179618531,3.6719443345370975
"Cn1nc(C(C)(C)C)cc1NC(=O)CN1CCC([NH+]2CCCC2)CC1
",0.7992,0.860038396759,3.6567444229898296
"CCNc1nnc(S(=O)(=O)Cc2nnnn2-c2ccccc2)s1
",0.9195,0.707227948943,2.635421591155652
"Cc1cc(C)cc(CS[C@@H](c2cccnc2)[C@H](C)[NH3+])c1
",3.30334,0.900332830086,3.570071323904377
"C[C@@H]1CS[C@@H](c2ccc(C3CC3)cc2)[NH2+]1
",2.2613,0.8103142373860001,4.204419435714504
"CCC(=O)N1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)c(Cl)c2)c2ccccc21
",3.6951,0.744345966001,3.603170872907509
"Cc1cccc2c1N[C@H](c1cn(CCC#N)nc1-c1ccccc1)NC2=O
",3.6263,0.7276122517460001,3.1439698611597477
"CC1(C)CC[NH+](CCn2cc(C[NH3+])nn2)C1
",-1.6652,0.68297433265,5.395919238575382
"C[C@@H]1CC[C@@]([NH3+])(C[C@@H]2CCCN(S(C)(=O)=O)C2)[C@H](C)C1
",1.4849,0.8665331599439999,4.396848621907976
"COC(=O)c1ccsc1NC(=O)C(=O)NCCc1ccc(F)cc1C
",2.27962,0.630903060761,2.2595014034007233
"COc1cccc(OC)c1C(=O)NC(=S)NNc1ccccc1
",2.3352,0.577629444255,2.0271535007844843
"O=C(NCc1ccc(Cl)cc1)c1ccccc1Cl
",3.9234,0.8762250285780001,1.3987656522362588
"C[NH+](C[C@@H](O)COc1ccccc1C(F)(F)F)C1CCSCC1
",1.8554,0.827154055561,4.199730741047212
"COCCC[C@H]1CCCN(C(=O)Cc2cccc(C)c2)C1
",3.20272,0.7413919502259999,2.4162413067361435
"Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.57722,0.7817022847930001,1.838438313893432
"C[C@@H]1CC(C(=O)Nc2ccc(F)cc2Br)C[C@@H](C)O1
",3.7303,0.87165165108,3.0000313317162384
"Cc1ccc(OCCNC(=O)Nc2ccc(Cl)c(F)c2)cc1
",3.98802,0.789154868972,1.7528407269138049
"O=C(Nc1cnn(CC(F)F)c1)c1cccc(F)c1Cl
",3.193,0.928722697242,2.4168962149718567
"Cc1cccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Nc2ccccc2)c1
",2.32102,0.759599517993,2.7301240228184938
"O=C(NCCc1csc(-c2ccccc2)n1)c1ccccc1Br
",4.5451,0.667626996776,1.8977544687258432
"C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)c1cccc([N+](=O)[O-])c1
",3.2504,0.326468954556,2.528407951002123
"CCN(CC)c1ccc(-c2nnc(SCc3c(C)noc3C)n2C)cc1
",4.22544,0.556310847287,2.4044168445743037
"O=C(Nc1ccc(OCc2noc(C3CC3)n2)cc1)c1ccccc1-n1cnnn1
",2.754,0.497235473488,2.3961168649060234
"CN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1-c1ccccc1
",4.8891800000000005,0.702680219236,1.9209347202328928
"COc1cc(/C=N/NC(=O)CSc2ccc(C)cc2)ccc1O
",2.95162,0.48069574033,2.0302081753406984
"CC(C)(C)n1cc(CN2CCO[C@@H](c3cccs3)C2)cn1
",3.2731,0.8570663910230001,3.2410359221207585
"Cc1ccccc1[C@H](C[NH3+])N(C)CCc1cccs1
",2.51402,0.861443319111,3.2598186811105414
"CCCCOc1c(C=O)c(C)nn1-c1ccccc1
",3.17212,0.581763047017,2.2048976614732356
"C/C(=N\CC[NH+]1CCCCC1)[C@H]1C(=O)N(c2ccc(C)cc2)C(=O)N=C1O
",1.56402,0.7774222887700001,4.438288142069121
"Cc1ccccc1NC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1
",4.07242,0.6986583951049999,1.8655838565748617
"Cc1ncccc1C(=O)N1CCCC[C@@H]1C[NH3+]
",0.62662,0.8304423892630001,3.1949465758368376
"O=S(=O)(c1ccc(F)cc1)N1CCC([NH+]2CCCC2)CC1
",0.6575,0.906598650972,3.4303266973552464
"CC(C)C[C@H](Nc1cc(N2CCOCC2)nc(N)n1)c1cccnc1
",2.4897,0.832539258283,2.9865812301729253
"Cc1noc(C)c1COc1cccc2c1CCC[C@H]2O
",3.24014,0.917549563641,2.7714010525456154
"CN(C)c1cc(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc[nH+]1
",2.8315,0.7955195137569999,2.977979542150699
"CN[C@]1(C#N)CC[C@H](Sc2nccc(C)n2)C1
",1.9114,0.832894955146,3.9919508191447033
"O=S(=O)(c1cccc2nonc12)N1CCN(Cc2cccc(F)c2)CC1
",1.8684,0.696081606407,2.2282011817713543
"C[C@@H](Cc1cccs1)N(C)C(=O)N1[C@H](C)SC[C@@H]1C(=O)[O-]
",1.2442,0.844544733255,4.179544499112993
"CC(C)[C@H](C(=O)NC[C@@H](C)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
",2.6341,0.6574081214549999,3.0360233286079747
"COc1cccc([C@@H](C)N2CCN(C(=O)NCC(C)(C)c3ccncc3)CC2)c1
",3.4562,0.7951333916459999,2.8292317823092503
"CNC(=O)[C@@H](C)CN(C)c1cncc(OCC(C)C)n1
",1.3297,0.824918224867,3.236713738105669
"CSc1ccc(Cl)cc1NC(=O)c1ccc(F)nc1
",3.8483,0.669010943953,2.1087032250920057
"CSc1cccc(NC(=O)c2cc(C)n(C3CC3)c2C)c1
",4.41404,0.8121098087440001,2.0869987928459626
"N#Cc1ccccc1OCc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)o1
",4.67908,0.623134711827,2.1916879984443014
"CCc1ccc(C(=O)N[C@@H](C)C(OC)OC)o1
",1.5792,0.7749506638089999,2.9423265089472057
"C[C@@H](O)[C@H]([NH3+])CNC(=O)C1C(C)(C)C1(C)C
",-0.2239,0.6436792802019999,4.194261928628812
"C[C@H](NC(=O)c1cccn1C)c1ccc2c(c1)OCCO2
",2.2873,0.943263661214,2.617765152889991
"CC(C)c1cccc(S(=O)(=O)N2C[C@@H](CO)OC[C@@H]2C)c1
",1.5803,0.924522689809,3.156767786886116
"CN(CC(C)(C)O)C(=O)c1ccc(C#CCCO)cc1F
",1.4025,0.833713552983,2.6849628512014
"C[C@H]([NH2+][C@@H](CC(C)(C)C)c1ccc(F)cc1)c1cccnc1
",4.0226,0.855897873688,3.7581777552727456
"CC(C)(C)c1ccccc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-]
",0.0108,0.823048407992,4.498658042416942
"O=C(/C=C/Nc1cccc(O)c1)c1ccc(-c2ccccc2)cc1
",4.8677,0.498935586937,1.970275880913096
"CC[C@@H](NC(=O)NC)c1c(C)nn(C)c1C
",1.41704,0.823807644586,2.9916987990149444
"CC(C)(NC(=O)COC1CCCC1)c1ccc([N+](=O)[O-])cc1
",2.9053,0.64150773506,2.304274933479318
"CC#CC[NH+]1CCC[C@H]1[C@@H]1CCCC1=O
",0.4262,0.663812732988,5.366165378710614
"CC(C)CCNc1nc[nH]c(=O)c1[N+](=O)[O-]
",1.1361,0.586061698014,2.6855398885862574
"CC(C)[C@@H](O)CC(=O)Nc1ccc2c(c1)COC2
",2.0623,0.8622179881700001,2.774160958449736
"CCCNc1ncc(F)c(-c2cccc(OC(C)C)c2)n1
",3.8918,0.847380036498,2.2146201523748044
"N/C(=N\OCc1ccc(Cl)c(Cl)c1)c1nonc1N
",1.7957,0.509177646034,2.6265937911297406
"Cc1nc(-c2nc[nH]n2)sc1C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F
",2.99852,0.477700666506,2.9622527310687907
"Cc1ccc(N2CCCN(Cc3ccc(F)cc3F)C2=O)c(NC(=O)COc2ccccc2)c1
",5.12302,0.506014456746,2.2840167783865373
"COc1ccc(NC(=O)[C@H](C)Nc2cccc(N3CCCCC3)c2)c(OC)c1
",4.1332,0.723841008536,2.419440230966636
"CCN(Cc1cccs1)C(=O)Cc1c(F)cccc1Cl
",4.1318,0.781668783793,2.1161141470397897
"CN(C)c1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1
",4.2975,0.5781168883519999,2.188649566332153
"Cc1ccc(-c2ncc(CN3CCO[C@H](c4cccc(F)c4)C3)s2)o1
",4.4241199999999985,0.662109435422,3.004964633755643
"C[C@@H](Sc1ccccc1)C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",3.4746,0.7771181798829999,2.7058343036908847
"O=C1NC2(CCN(c3cccc[nH+]3)CC2)Nc2c1sc1ccccc21
",2.8674,0.703339881718,4.164765949507643
"CC#CC[C@H]([NH2+]CC)C(C)(C)OC
",0.7767,0.638086644679,4.9259921421951525
"Cn1ncc(NCc2ccccc2Cl)c(Cl)c1=O
",2.6992,0.93806988911,2.1481625029149924
"C[C@H](CNC(=O)NOCc1ccccc1)Cn1cccn1
",1.9502,0.769483617038,2.788322227290997
"COc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O
",3.9169,0.592352494077,2.2881211471017977
"COC(=O)Cc1ccccc1NC(=O)c1c(F)cccc1F
",2.9326,0.875774351982,1.8700050721930632
"CC(C)CN(C)S(=O)(=O)c1ccc(C(=O)[O-])cc1
",0.3266,0.7896652887710001,2.4731332655991154
"COCCOCCN1C[C@@H](C)OCC1(C)C
",1.1487,0.649812934299,3.2544833644495093
"O=C(CN1CCN(C(=O)c2ccc(F)cc2O)CC1)C1CC1
",1.2682,0.920402884979,2.138511503466706
"COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@@H]13)O2
",0.884,0.5638221739989999,4.925986520549837
"O=C(C[C@@H]1OCCc2ccccc21)N1CCC[C@@H]([NH+]2CCCCC2)C1
",1.7503,0.91405890027,4.2721027032105185
"CN1C(=O)[C@@H](c2ccccc2)CC12CC[NH+](CCN1CCCC1=O)CC2
",0.6722,0.8774000338979999,4.662371631302378
"CCO[C@H](C)c1noc(C[NH+]2C[C@H](C)C[C@@H]2c2cccc(F)c2)n1
",2.4722,0.8810384726799999,4.776001452527674
"CC(C)CCN(CCC#N)C(=O)c1c[nH]c2nccc(Cl)c12
",3.61828,0.8610683784559999,2.757529914563806
"Cn1cnc(CNC(=O)N(Cc2ccc(F)cc2)C2CC2)n1
",1.8284,0.922539123027,2.5102298087996595
"C[C@]12CC[C@@]3(C)OCC(CO)(CO1)[NH+]23
",-1.111,0.593587324246,5.81901770761167
"CCNC(=O)C1CCN(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)CC1
",3.6028,0.840947353802,2.5041158756592914
"COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c(OC)c1
",4.2173,0.410888328168,2.994200197930681
"O=C([O-])[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1c1ccc2c(c1)OCO2
",1.0497,0.814913540807,3.574052572142997
"COc1ccc(N2C[C@H](C(=O)N3CC[NH2+]CC3)CC2=O)cc1Cl
",0.1071,0.87294523275,3.545493968153547
"CC[NH2+][C@H]1CCC[C@@H]1CCS(=O)(=O)c1ccc(F)cc1F
",1.8806,0.819496767225,4.070200901502894
"COC(=O)c1cc(C)nn1-c1nnc(C)c([O-])n1
",-0.46566,0.6869402460699999,3.1988421135900307
"CCc1nc(Cl)c(C)c(N[C@@H]2CCC(=O)N(C)C2)n1
",2.03352,0.866224069678,3.131028049946836
"C[C@H]1COCCN1C(=O)N[C@H](C)C(c1ccccc1)c1ccccc1
",3.6373,0.900517327904,2.938649896557713
"CCN(Cc1ccc(OC)c(OC)c1)C(=O)CN1C[C@@H](C)O[C@H](C)C1
",2.1615,0.75678135537,2.867326819634636
"CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OC)c(Cl)c2)c1C
",3.72254,0.782322594469,2.021357537717829
"COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C3SCCN3C2=O)cc1
",1.6286,0.898194518581,3.1782659448394472
"Cc1nc(=O)[nH]c(C)c1CC(=O)N[C@@H](C)CCCO
",0.20644,0.7032581006749999,2.928679616253831
"Cc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3cn[nH]c3)c2)cc1
",3.29212,0.558864345377,2.0221851817713516
"[NH3+][C@@H]1CC[C@H](C(=O)N(Cc2cccnc2)Cc2ccc3c(c2)OCO3)C1
",1.7497,0.893794227044,3.5179981903305624
"C[C@H]1SCCN(Cc2ccc(-n3cncn3)cc2)[C@@H]1c1ccccc1
",3.9459,0.689237986009,3.1708245327323503
"O=C(CCCn1ccnn1)N1CCOc2ccncc21
",0.8789,0.839134499281,2.728642262145023
"Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC[NH+](C)C2)c(C)c1
",1.06814,0.857097402726,4.184969246147228
"Cc1csc(CN2CC3(CCCC3)[NH2+]C[C@H]2C(C)(C)C)n1
",2.55802,0.908731169943,4.7313566723100005
"Cn1cccc(C(=O)NC[C@@](C)(O)CSc2ccccc2)c1=O
",1.6584,0.7959511339380001,2.876680103508578
"CC(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)c3c[nH]c4ccccc34)o2)cc1
",3.6523,0.50467367814,2.339532838969632
"O=C(NN1C(=O)N(c2ccc(Cl)cc2)C(=O)C[C@@H]1C(=O)Nc1ccc(F)cc1)c1ccccc1
",3.9901,0.5562934280699999,2.8173360864192976
"CC[C@H](Oc1cccc(C)c1)C(=O)NNC(=O)c1ccc(OC)c(Br)c1
",3.38472,0.6879706949969999,2.542761406536867
"CC[C@@H](COC)[NH2+]Cc1cccc(-c2nc[nH]n2)c1
",0.9601,0.7911732217649999,4.344907818639681
"COCc1ccccc1C(=O)N1CCCN(c2cccnn2)CC1
",1.9755,0.86430240988,2.1685073094845237
"CCc1nnc(NS(=O)(=O)c2ccc3ccccc3c2)s1
",3.0545,0.7927303721500001,2.0576466973552456
"O=c1c2nnc3ncnn3c2ccn1-c1ccc([N+](=O)[O-])cc1
",0.7316,0.401722127795,2.6617062065402664
"Cc1ncc([C@H](C)[NH2+][C@@H]2CCC(C)(C)c3ccccc32)s1
",3.88862,0.885617441803,4.211309555911024
"COc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)C[S@](=O)C3)cc1
",2.8955,0.763231475937,2.7960402526907124
"CCCCSc1nc(N)cc(N(C)Cc2cnccn2)n1
",2.3774,0.47785831476,2.7332051588937087
"Cc1cc(NC(=O)N2C[C@H]3CCCC[C@@H]3C2)ccc1C(N)=O
",2.74782,0.876301749129,2.8576927371708063
"Cc1cc(C(=O)N2CCN(/C(=C/C#N)c3ccccc3)CC2)on1
",2.3055,0.812085770934,2.540183974558582
"O=C(c1ccc(N2CCCC2=O)cc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
",3.7095,0.722799161195,2.65963586574375
"CC[C@@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Br)cc1
",4.3117,0.586483137467,3.2350795686587053
"CC(=O)NCCOc1cccc(C(F)(F)F)c1
",2.2203,0.830551808957,1.8264746085964096
"Cc1ccc(OC2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)cn1
",3.32162,0.7027318956759999,2.4879406230668994
"CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1F
",0.5023,0.8601789085780001,3.288376826267786
"Cc1ccc(C(C)C)c(OC[C@@H](O)C[NH+]2C(C)(C)CC(O)CC2(C)C)c1
",2.45492,0.7264029526289999,3.9653218580418814
"CCN(C)C(=O)NCc1cccc(Cl)c1
",2.5013,0.843121947744,1.844399160079714
"O=C(c1cnc(C2CC2)nc1)N1CCC([C@@H](O)Cc2ccccc2)CC1
",2.8098,0.8936487314939999,2.76260456038302
"Cc1ccc(C)c(NC(=O)[C@H](C)SC2CCCCC2)c1
",4.69634,0.8325392455670001,2.5360501849921158
"CCCN(c1cc([C@H](C)N)cc[nH+]1)C1CC1
",1.8992,0.82834253202,4.234608539274683
"CCCC[C@H]1C(=O)N(C)CCN1C(=O)CCc1cn2ccccc2n1
",2.1263,0.810976980059,3.07099374371572
"c1csc(-c2cnc3[nH]ccc3c2)c1
",3.2914,0.6301835023269999,2.358273992285545
"CCCCC(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1
",2.7188,0.87632960688,2.717068985277269
"Cc1ccc(CC(=O)N[C@H](C)c2ccc(C)o2)cn1
",2.7113400000000003,0.912703657888,2.5902434513088988
"CC1(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccccn1)c1nc(C#N)c(C#N)nc12
",2.08636,0.901770501486,4.463931784624455
"C[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H]2CN2CCOCC2)CC(C)(C)C1
",3.1621,0.779348433049,3.5002803485436687
"Cc1nc(N2CCCCCC2)c2sc(=S)n(C)c2n1
",3.44811,0.738522981877,2.6814797127552854
"C/C=C/C=C\C(=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
",3.8265,0.601898926106,2.035663587205896
"Cc1cc2nccc([C@@H]3CCCN(C(=O)c4ccc(N(C)C)cc4)C3)n2n1
",3.12352,0.708002148048,2.9478677939961404
"COc1ccc(OCc2cccc(Cl)c2)c(CBr)c1
",4.8225,0.693962838814,1.8409668922424665
"C[C@@H](C(=O)Nc1ccc(N2CCNC2=O)cc1)c1ccc2ccccc2c1
",4.1116,0.708480896626,2.5571734114556044
"O=C(CN1CCO[C@@H](c2ccccc2)C1)Nc1nc2c(s1)CCCC2
",3.0339,0.903657570225,2.7317526438943385
"O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(Cl)cc1
",3.8137,0.5158642432630001,2.2253500002978712
"CCCC(=O)NCC(=O)N1CCCC[C@@H]1Cc1ccccc1
",2.5265,0.876244051796,2.3777780764577643
"CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)NC[C@H]4CCCO4)c(=O)c3c2)CC1
",1.1123,0.718139147107,2.8682915647315483
"N#CC1([C@]2(O)CC[NH+](C3CC3)C2)CCC1
",-0.13762,0.682945011868,5.552411704138083
"C[C@H]1CN(CCNC(=O)COc2ccc(Cl)c(Cl)c2)C[C@H](C)O1
",2.5976,0.844128061731,2.823637231431828
"C[C@H]([NH2+][C@@H]1C[C@@H]2CCCc3cccc1c32)c1cccnc1Cl
",3.9243,0.826346316021,4.223631902871627
"Cc1c(C(=O)Nc2cccc(-c3nnn[n-]3)c2)oc2ccc(Cl)cc12
",3.45612,0.593413846033,3.096228159253565
"COc1ccc([C@@H](NC(=O)NCc2ccccc2[N+](=O)[O-])C2CCOCC2)cc1
",3.5705,0.533943261523,2.7336538126444765
"Cc1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1
",1.6919400000000002,0.7938354379479999,1.8732467441276803
"Cc1cc(CCNC(=O)C2CCCC2)on1
",1.83192,0.850912633935,2.0888133582914765
"COc1ccc2ccccc2c1CN(C(=O)Cc1ccon1)C1CCCC1
",4.3503,0.625035050115,2.4743976268818386
"Cc1cccc([C@@H]2CCCN2Cn2c(CCC3CCCC3)n[nH]c2=S)c1
",5.16651,0.685719787908,3.0744797263749235
"N#C/C(=N/[O-])S(=O)(=O)c1ccccc1
",0.88018,0.3954707236460001,3.0052858488500336
"CC(C)S(=O)(=O)CC(=O)Nc1nc(C[NH+]2CCC[C@@H](C)C2)cs1
",0.7196,0.796797861874,4.507861510277981
"C[C@@H](C#N)Sc1nc(C2CC2)nc2ccccc12
",3.5113800000000004,0.6075836805479999,2.918037048947472
"CC(C)[C@H]([NH2+][C@@H](C)c1nccs1)c1nnc2ccccn12
",2.2075,0.7880510636,4.177559203890163
"CC(C)[C@@H](CNC(=O)NCC1C(C)(C)C1(C)C)C(=O)[O-]
",0.9899,0.773316386508,3.6717210201569497
"O=C1[C@@H](NS(=O)(=O)c2ccc(F)cc2)CCN1c1ccccc1F
",2.0486,0.920056862417,2.5215629702021443
"CCOC(=O)N1CCN(C(=O)c2nnc3ccccc3n2)CC1
",0.9391,0.831307593212,2.226062150596212
"CCN(C[C@H](C)C#N)C(=O)CSc1nccn1-c1cccc(F)c1
",3.11168,0.7135592530320001,2.9581404673318796
"O=C(COc1ccccc1)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1
",4.8464,0.660646808041,1.9391494478836184
"C[C@H](C[NH3+])[C@@H](C)n1cccn1
",0.3221,0.684693757872,4.476023612062916
"c1nc(N2CCOCC2)ncc1CNCC1([NH+]2CCCCC2)CCCCC1
",1.1745,0.7927997133310001,3.6791276712397303
"CCc1nc(NC(=O)CCc2cc(OC)ccc2OC)sc1C
",3.6024199999999995,0.8190671803049999,2.1232844845122947
"COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3[nH]nc(C)c3c2=[NH2+])c1
",2.10962,0.305640378356,2.8377145427632366
"CC[C@H]1CCc2nc(NC(=O)C3C[C@H](C)O[C@H](C)C3)sc2C1
",3.8001,0.8926841327480001,3.75224857410859
"O=C(Oc1ccc2c(c1)oc(=O)c1ccccc12)C1CCCCC1
",4.4319,0.289951514605,2.0735266501438634
"COc1ccc(C)cc1CCNC(=O)Cn1c([S-])nnc1-c1ccc(C)cc1
",2.83524,0.618891414035,2.575991381079412
"CC(C)CC[C@@H](C)NC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",2.491,0.763300534232,3.4054220618559654
"C[C@H](c1ccccc1)S(=O)(=O)c1ccccc1Br
",3.984,0.825310170369,2.4847071122958884
"CC(=O)N(C)c1cccc(NC(=O)N[C@H](c2ccccc2)C2CCC2)c1
",4.3322,0.806869014567,2.5958596415210597
"CCOC(=O)/C=C/c1ccc(NC(=O)C[NH+]2CCc3n[nH]cc3C2)cc1
",0.5657,0.532065666911,4.061938714229173
"CC1(C)CO[C@H](c2ccccc2)CN1C(=O)Cn1ccc(C(F)(F)F)n1
",3.2806,0.822400730839,3.200294098844557
"CC(=O)N1CCN(CCNC(=O)[C@@H](C)c2ccc3ccccc3c2)CC1
",2.2236,0.8991167266310001,2.486443371193829
"Cc1n[nH]cc1CNC(=O)c1ccncc1C#CC[NH3+]
",-0.36348,0.688151947268,3.5815514229218017
"Cc1nc(CN(C)C(=O)N[C@@H](C)COc2ccccc2F)cs1
",3.19952,0.8674394637970001,2.7387572669701155
"C[NH2+]C[C@H]1C[C@H]1c1cnn(C)c1C
",0.02522,0.718970766321,4.668923025774512
"CS(=O)(=O)[C@@H]1CCC[C@]1(O)Cc1ccc(O)cc1
",1.2629,0.8770321423280001,3.2648781366084645
"Cc1cc(C)cc(Oc2ccc(NC(=O)N(C)CCC#N)cc2)c1
",4.47312,0.8440804561509999,2.113638544518146
"CCCn1nccc1C(=O)NC[C@@H](O)c1ccc(C(C)C)cc1
",2.8799,0.818882814251,2.6673327477393456
"Cc1cc(CSc2nnc(-c3ccc(Cl)cc3)o2)no1
",3.97872,0.65562958491,2.2298205699272473
"CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccccc3)C3=C2C(=O)OC3)cc1
",2.9244,0.580555464162,2.9447476031912787
"O=c1[nH]c2ccccc2n1CC[C@@H]1[NH+]=C(c2cccnc2)NO1
",-0.4970000000000001,0.6304181186069999,3.848221576924866
"C=CCn1c(=O)oc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc21
",1.557,0.663971716432,3.2411531807729324
"O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
",3.2032,0.805545591494,2.472909119056533
"Cc1cccc(OCCNC(=O)/C=C/C2CC2)c1
",2.45622,0.617003771419,2.146001851331281
"C#CCN(C(=O)NCCCC1CCCC1)[C@H]1CCS(=O)(=O)C1
",1.7887,0.601895317399,3.1698864777339075
"CON(C)S(=O)(=O)c1cc(NC(=O)c2cnc3sccn3c2=O)ccc1Cl
",1.8436,0.624851458144,2.5937062113182705
"C[NH+](C)Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
",0.9055,0.829494747611,2.887087181771353
"N#C[C@H]1CN(c2c(N)ccc(F)c2F)CCO1
",1.27578,0.7583140336380001,3.4035359375389653
"Cc1nc2oc3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc3c2c2c1COC(C)(C)C2
",4.34282,0.387112542127,2.941107947634228
"CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc1
",2.5068,0.681275230876,2.191647470180646
"O=C(NCCN1CCN(c2ncccn2)CC1)N1CCC1
",0.0139,0.8704724073829999,2.0956915397259905
"CS(=O)(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
",1.4809,0.7899836922310001,3.604895062282358
"O=C(NCC[C@@H](O)c1ccco1)C1(c2cccs2)CCCC1
",3.3928,0.8407330029469999,3.1380886877215017
"CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(OC[C@H]2CCCO2)cc1
",4.17,0.746340875377,2.3457062301729237
"COc1cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1OC
",1.83652,0.46980734619,2.4563235553977254
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)NCCc2ccc(F)cc2C)cc1
",3.29244,0.835971658197,2.5895387493565707
"O=C(N/N=C/c1ccccc1F)c1ccn(Cc2ccc(Br)cc2)n1
",3.5969,0.5117042514360001,2.186578159253566
"C[NH2+][C@H](c1ccc2c(c1)OCCO2)c1cc(C)c(Br)s1
",2.87282,0.911960663859,3.8778010525456135
"CO[C@H](C)[C@@H]([NH3+])c1ccc(C(C)C)cc1
",2.1279,0.811273756197,3.5369490868772964
"CCCCN(C)C(=O)C(=O)Nc1ccc(C)cc1F
",2.33112,0.8513342609379999,2.078918626782436
"CCC[NH2+]Cc1ccc(Br)cc1N(C)Cc1ccccc1
",3.5589,0.740516843011,3.0053651588937083
"CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1ccc(C)cc1)S(C)(=O)=O
",3.39494,0.54965905545,2.715428769428176
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)NCC(C)(C)N1CCOCC1
",2.1473,0.900450557856,3.1243844044293843
"Cc1cccc(OC(=O)C[C@H](C)C(=O)c2cccc(F)c2)c1
",3.94862,0.460641011332,2.4757545491653854
"COc1ccc([C@@H](NC2CC[NH+](C[C@H]3CCOC3)CC2)C2CC2)cc1
",1.8197,0.796624771419,4.210362646821149
"CCn1ncc2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21
",4.7384,0.605494692178,2.4826953833338337
"Cc1cc(C(=O)NCCOc2ccc(C(C)C)cc2)cc(S(N)(=O)=O)c1C
",2.8830400000000003,0.7046723249169999,2.0821811778548813
"COc1ccc(OC)c([C@@H](C)NC(=O)Nc2ccc(CNC(N)=O)cc2)c1
",2.7548,0.594815619793,2.4165471866035344
"CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C1=N\c1ccc(C(=O)[O-])cc1
",1.6558,0.417408736418,3.2699554984443022
"C[C@@H]([NH2+]CCCC(=O)N1CCc2ccccc21)c1nc2ccccc2s1
",3.2902,0.669089754788,3.402283774957918
"C#CCC[C@@H]([NH2+]C)[C@]1([NH+](C)C)CCC[C@H](C)C1
",0.055,0.649527059325,5.783972054782952
"O=C(NC[C@@H](NC(=O)c1ccc2nncn2c1)C1CCCCC1)c1ccc2nncn2c1
",1.8807,0.483275900421,3.3910528656884544
"C[C@H]1C[NH2+]CCN1c1nc2cc([N+](=O)[O-])ccc2o1
",0.5079,0.642136894676,4.073664834956696
"CCc1nc(N2CCC[C@@H](CCCOC)C2)no1
",2.275,0.729352870957,2.9421486744260665
"O=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccco2)cc1
",3.5757,0.6958214755050001,2.608194292880333
"C[C@H]1CSC(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)=N1
",3.3971,0.8331459265350001,3.4874616442084663
"COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1sc1ccccc21
",4.1280800000000015,0.7358236402439999,2.9055974133709164
"C[NH+](C)[C@@H](CNC(=O)Nc1cccc(N2CCOC2=O)c1)c1ccccc1
",1.6505,0.730901277864,3.3799954663238143
"O=C(C[NH+]1CCC[C@H]1C1CCCC1)NC(=O)NCc1ccco1
",0.8429,0.764391237977,4.20310651601851
"C[C@@H]1NC(=S)N([C@H]2CCC[C@H](C(F)(F)F)C2)C1=O
",2.2127,0.7495354646860001,3.808213875522939
"C[NH2+][C@@H]1CCCN(C(=O)c2cc(C)c(Br)s2)C1
",1.61682,0.891496879144,3.995497312334384
"O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc(Cl)cc1
",3.5229,0.5543379015609999,2.0886521600472765
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)CCc1cc(F)ccc1F
",2.7454,0.842616255441,2.8939908372010588
"N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1
",5.06818,0.728445074006,3.2007753890326835
"C[C@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)[C@@H](C)CO1
",2.4528,0.807570041075,3.015726226767808
"CC[n+]1cn(C[C@@H](O)COc2ccc(F)cc2)c2ccccc21
",2.5277,0.708862680572,2.901890396340745
"C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)ccc3OC)c2C)C(C(=O)OC)=C1C
",4.26976,0.381610848751,2.6815795277782217
"COCCN1C[C@@H](C(=O)[C@H](C#N)c2nc(C(C)C)cs2)CC1=O
",1.93768,0.764548812476,3.628338433354904
"C[C@@H]([C@@H](C)N(C)C(=O)CSc1ccc(F)c(F)c1)S(C)(=O)=O
",2.3369,0.739283119958,3.3329519770819984
"COCCCNc1ncnc(Nc2cc(F)ccc2F)c1N
",2.529,0.68045974559,2.279345193415045
"CCOC(=O)C1CCN(C(=O)C2(c3cc(-c4ccco4)on3)CC2)CC1
",2.7679,0.759797283805,2.7395188865530566
"CC(C)N1C(N)=[NH+]C[C@]1(C)c1ccccc1F
",0.1602,0.787763825424,3.999880689549212
"Cc1n[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)n1
",-1.16948,0.771131887579,2.703237404013892
"CC(C)[NH2+][C@]1(C(N)=O)CC[C@@H](Sc2ccccc2Br)C1
",2.2896,0.8500791340539999,4.38982382640188
"CNC(=O)c1nc2ccccc2c(=O)n1CCOC
",0.4025,0.883111979025,2.1468715850339506
"COc1ccc([C@H]([NH2+]Cc2ccccc2F)C2CCOCC2)cc1
",3.0656,0.872924268426,3.347165105678608
"O=P([O-])([O-])[C@@H](O)c1ccncc1
",-1.0138,0.628180972264,3.784160978481042
"O=C(NCCCn1cc[nH+]c1)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1
",2.2679,0.825683318072,3.7614177686344634
"CCCN(CCC)C(=O)c1ccc(NC(=O)C(=O)N2CCCC2)cc1
",2.5097,0.804497400388,2.0585857416711484
"COc1ccccc1[C@@H]1OCCn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
",2.8339,0.510614693838,3.0533690122839943
"CCCn1cc(NC(=O)NNc2cccc(C#N)c2)cn1
",2.31338,0.735271963626,2.39181438966294
"C[C@@H]1CN(C(=O)c2cc(Cl)cc3cccnc23)C[C@@H](C)O1
",3.1376,0.801701958944,2.9532761791183244
"CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C)ccc1C
",3.33402,0.8243016993369999,2.8122062313993417
"CN(C)C(=O)CSc1ccc(C(=O)[O-])cc1
",0.2304,0.721749487378,2.511912339391266
"COc1cccc(C(=O)N2CCC[C@@H]2C[C@H](C)O)c1OC
",2.0793,0.906597417023,2.903084721131544
"C=CCNC(=O)c1ccc(NCc2cn3c(C)cccc3[nH+]2)nc1
",1.98472,0.685332582207,3.4496394929532284
"COC(=O)c1ccc(C(=O)Nc2cn(C)c(=O)cc2C)cc1
",1.73262,0.882481210065,1.9854487418021411
"CCC[C@H]1CN(C(=O)c2cc(Cl)c(-n3cnnn3)cc2OC)CCO1
",1.9654,0.809589078005,3.0168396808771494
"CC(=O)N1CC[C@@H]([NH2+][C@H](C)c2c[nH]c3ccc([N+](=O)[O-])cc23)C1
",1.3213,0.664675440274,4.043087471816444
"CCn1/c(=N/C(=O)[C@@H](C)COC)[nH]c2cc(Cl)ccc21
",2.3525,0.941966129112,3.4901455795975083
"C[C@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccc(F)cc1
",1.4112,0.864995411128,4.3467325046918575
"C[C@H](Cc1ccccn1)N=O
",1.779,0.620582828978,3.0343366578369366
"CSc1ncc(CNc2cc(-c3ccccc3)nc3ccnn23)n1C
",3.4638,0.546598267608,2.6397639864400766
"Cc1cccc(C2(C(=O)NCCc3ccc(C(F)(F)F)cc3)CCOCC2)c1
",4.42092,0.784320334865,2.3162024813715227
"N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1
",4.13808,0.489703299069,2.4052492363581006
"CCn1cnc(S(=O)(=O)N[C@H]2CCC(=O)NC2=O)c1
",-1.0135,0.7238181149160001,3.277278049946835
"CNC(=O)CSc1nc2ccccc2c2nc3ccccc3n12
",2.8738,0.461726654786,2.1230251920323884
"CCC(=O)N1CCCC[C@H]1C(=O)NCc1cccc(NC(C)C)c1
",2.9142,0.835198204482,2.5358038427624194
"Cc1noc(C)c1C[C@H](C)Nc1nc(C(F)(F)F)ccc1C#N
",3.62002,0.905624543086,3.1768157967467907
"N#CCCN(Cc1ccccn1)Cc1n[nH]c(=O)[nH]1
",0.40888,0.797774233423,2.8640855868811617
"CC[C@@H](C)N(C)S(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C
",1.08594,0.825692546521,3.2322496355415646
"CC(C)[C@@H](O)[C@H](C)c1ccc(Cl)c(Cl)c1
",4.1138,0.819296728652,2.946485625338834
"C[C@@H](NC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCCC3)c1ccccc1
",3.0364,0.832251406568,3.234118611383193
"Cc1csc2nc(C[NH+]3CCC[C@@H](CNC(N)=O)C3)cc(=O)n12
",-0.47238,0.7317222980429999,4.563265770633011
"CN(C)c1ccc(CNC(=O)c2cc(-c3ccco3)nc3c(C(N)=O)ncn23)cc1
",2.0842,0.5100286561899999,2.61624996034
"O=C([O-])c1cc(-c2cncnc2)cc(S(=O)(=O)N2CCCC2)c1
",0.2916,0.8157718954790001,2.665073500784485
"[NH3+]CC1CCC(C(=O)Nc2ccc(I)cc2)CC1
",2.278,0.801317267446,2.6011602223720054
"C=CCNC(=O)N1CCN(c2nc3ccc(OCC)cc3s2)CC1
",2.7126,0.842006814047,2.2912883223846663
"Cc1cc2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)n1)C(=O)OC2
",3.81002,0.623677341131,2.5604833356175067
"CCCCOc1ccc(C(=O)N/N=C/C2=c3ccccc3=[NH+]C2)cc1
",0.1458,0.440484670619,3.0305290022461886
"C[C@@H](Cc1ccco1)N1CCC(=O)NC1=O
",1.1525,0.8446328438320001,3.096885392421536
"Cc1n[nH]c(SCC(=O)N2c3ccccc3[C@H]3CCCC[C@@H]32)n1
",3.27822,0.86368178627,3.465399971816442
"COc1ccc(/C(C)=N/NC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1
",3.91612,0.539304083937,2.0052102695303287
"O=C(N[C@@H]1CC(=O)N(C2CC2)C1)N1CCN(CC(F)(F)C(F)F)CC1
",0.9773,0.748918788269,3.2280896012136484
"Cc1[nH]ncc1C(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)no1
",2.91252,0.7592646912980001,2.751255151585502
"Cc1ccc2c(c1)N(C(=O)[C@H]1COc3ccccc31)C[C@H](C)O2
",3.28512,0.797430743249,3.1875286431451144
"Cc1cc(N(C)[C@H](C)c2ccccn2)nc(C)[nH+]1
",2.10494,0.832179823462,4.004721266142043
"CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cc[n+]([O-])cc2)C1
",2.65662,0.45102868137,3.073562027461282
"COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2ccccc2c1=O
",1.0026,0.625321487464,2.515639145280172
"O=C1NC([S-])=[NH+]/C1=C/c1coc2ccccc2c1=O
",-0.7528,0.552820600325,3.840310481986056
"O=C(CNc1ccc(C(F)(F)F)cc1Cl)NC(=O)NC1CC1
",2.7589,0.787743556062,2.155808885218047
"CC(C)(C)Oc1ccccc1CNc1ccc([N+](=O)[O-])cn1
",3.7792,0.65140230625,2.1936282752195435
"Cc1ccccc1OCCN(C)C(=O)Cc1ccc[nH]1
",2.40302,0.8775916114839999,2.291658305512895
"Cc1ccccc1Nc1nc(N)nc(C[NH+]2CCN(c3ccccc3F)CC2)n1
",1.5500200000000002,0.6146466333649999,3.25521107536738
"CCCCOc1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1
",3.86478,0.727665252252,2.9031834706272037
"N#Cc1cc(Cl)ccc1N1CCO[C@@H](C(N)=O)C1
",0.90218,0.8747409883930001,2.899651419988196
"CCSCC[C@@H]1CCC[C@@]1([NH3+])C(=O)[O-]
",-0.3397,0.663637291656,4.921571958623816
"COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S2)cc1
",2.6541,0.5567309762520001,2.7965353696416955
"C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC2(CC1)OCCO2
",3.1169,0.8319264990809999,3.3099655098834915
"CCN(CCc1nccs1)Cc1cnc(-c2ccc(C)o2)s1
",4.23262,0.622623966407,2.8016548475713723
"CCOC(=O)CC[C@H](C)NC(=O)c1sc(C)nc1C
",2.22154,0.8154428184199999,2.622079616253832
"Cc1noc(C)c1CN(C)C(=O)c1cc2c(C(C)C)nn(C)c2s1
",3.63524,0.7045567514650001,2.7995859400846936
"CCCc1ccccc1OC1C[NH2+]C1
",0.9635,0.766243707456,3.094968662615214
"Cc1cc([C@H](C)NC(=O)/C=C/SCc2ccco2)c(C)o1
",4.11374,0.785011807374,3.30618919461098
"CCS(=O)(=O)NCCNC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",-0.3429,0.643053285708,4.003925187411326
"Cc1ccc(CN(CCc2ccccc2)C(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)s1
",4.90182,0.449995121855,3.434037870436089
"COC(=O)c1cc(Cl)cs1
",2.1881,0.6154314218,2.469833469239616
"C[C@](O)(CNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc2c(c1)OCO2
",2.4455,0.780966982381,3.1085962273056733
"C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
",4.4544,0.681512737653,3.015595394807817
"CCOc1ccc(O)c(C[NH+]2CCN(CC(=O)NC3CCCCC3)CC2)c1
",0.9403,0.672473594484,3.2246283287019266
"C[NH2+][C@H](c1cnn(C)c1)[C@@]1(N(C)C)CCC[C@@H](C)C1
",1.1649,0.898221394241,4.696113665244892
"C/C=C/C(=O)NCC#CCOc1ccccc1Cl
",2.4145,0.669324739482,2.536387371693273
"CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N(C)C3CCCCC3)cc2C[C@@H]1C
",2.4436,0.7640962988940001,2.921728184748277
"CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)CN1CCN(c2cccc(C)c2C)CC1
",-0.86536,0.58343541728,3.6370001957219458
"CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)cc1
",3.0572,0.736952455886,3.0994062172089736
"CC#CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.1096,0.791102450838,2.1844647832456867
"CC(C)Cc1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCOCC2)o1
",2.6816,0.752676530843,2.503522005407412
"CCc1ccc2c(Cl)c(C(=O)N[C@@H](C)[C@@H]3CCCO3)sc2c1
",4.4144,0.858370635645,3.1109991887837087
"C[C@H](C(=O)N(C)c1ccccc1)[S@@](=O)Cc1ncn(-c2ccccc2)n1
",2.5675,0.669093389979,3.3780805406971237
"CC1(C)CSC[C@@]([NH2+]CCN=[N+]=[N-])(C(N)=O)C1
",0.2473,0.32651835011,5.225545238044195
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CC[NH+](Cc2ccccc2)CC1
",3.2135,0.6727846601559999,3.1764131921797025
"Cn1cnc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3F)CC2)c1
",1.1423,0.890756400236,2.299722444967852
"CC[C@@H]([NH2+]CCNc1cc(Cl)cc(Cl)c1)c1ccccc1
",4.12,0.7091153275,3.460391306736144
"C[NH2+][C@H](C)c1ccn(CC(=O)Nc2cccc(F)c2)c1
",1.5201,0.862579135743,3.4733977124646422
"[NH3+]C[C@@H]1CC[C@H](C(=O)N2CCC3(CCCC3)CC2)O1
",0.9587,0.8216874275689999,4.395239066433338
"C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21
",4.8191,0.557713250611,2.9961262740211163
"O=C(CC[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1)NC1CC1
",0.2783,0.7922890868979999,3.2812407225420555
"CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccc2c(c1)OCCO2
",2.6975,0.72632487637,2.9656104068249705
"O=C(NCCc1ccccn1)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.4882,0.885431008754,3.163170575963722
"Cc1ccc(S(=O)(=O)NCCn2cnc3ccccc32)cc1Cl
",2.97662,0.76220239831,2.083633027411704
"C[C@@H]1CC[C@@](O)(c2cscc2Br)C1
",3.5182,0.800815403853,3.917199948851436
"O=C1C[C@H](C(=O)Nc2cc(F)ccc2F)[C@H]2C(=O)N=C(SCc3ccc(Cl)cc3)N=C2N1
",3.5371,0.688033122712,3.7253004027770067
"CCCOc1ccc(NC(=O)c2oc3ccc(F)cc3c2C)c2cccnc12
",5.46962,0.485383853587,2.2404665831242014
"CC(=O)NCCCSc1nnc(Cc2ccccc2F)o1
",2.4178,0.628239929956,2.287425928124477
"COc1cccc(N2C[C@@H](C(=O)N(C)Cc3ccsc3)CC2=O)c1
",2.7682,0.833191648912,2.664236553642409
"O=c1nc([C@H]2CSCCS2)[nH]c([O-])c1-c1cccc(Cl)c1
",2.685,0.90679683999,3.819417460582297
"CCOc1ccccc1CNc1cccc(OC(C)C)c1
",4.4846,0.7776643763619999,1.7697574665860163
"Cc1oncc1C(=O)Nc1cccc([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
",5.30162,0.538837962116,3.228791668760705
"N#Cc1ccc(N2CCC[C@@H](c3[nH]cc[nH+]3)C2)nc1
",1.47948,0.890754051157,4.0027020144438765
"[NH3+]Cc1nnc([S-])n1C1CC1
",-0.7393,0.621415977238,4.658966490143382
"COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)CC1=O
",4.3305,0.738828006211,2.541354384516225
"O=C(Nc1cccnc1)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",1.4309,0.923840491136,2.7033517334436628
"CCC(C)(C)[NH+](C)Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
",1.8153,0.619852958857,3.7025626354074714
"CCc1ccc(S(=O)(=O)Nc2ccccc2Sc2nncn2C)cc1
",3.3295,0.703097717411,2.2006882892644004
"Cc1c(Cl)cc(C(=O)N2C[C@H](O)[C@@H](OC(C)C)C2)cc1Cl
",2.9121200000000003,0.918039270778,3.264023599494559
"Cc1ccccc1CC(=O)N[C@@H](C(=O)N1CCOCC1)C(C)C
",1.53712,0.904080024465,2.42865750735473
"O=S(=O)([N-]c1ccon1)c1ccc(F)c(F)c1
",2.3469,0.8483068086390001,3.5309556162104414
"Cc1ccc(N(C)[C@@]2(C[NH3+])CS[C@@H](C)C2)cc1
",1.93732,0.894935346416,4.256853458260908
"Cc1cc(F)cc([N-]S(=O)(=O)CCC[NH3+])c1
",1.10112,0.8553571532500001,4.416177097888582
"CCCCn1c(=S)[nH]c([O-])c([C@@H]2NCCC3=c4cc(Cl)ccc4=[NH+][C@@H]32)c1=O
",-0.59931,0.6186731867140001,4.792879682947837
"Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2cccc[nH+]2)CC1
",2.52972,0.488160373047,3.0077742184750433
"Cc1cccc(OCCCC(=O)Nc2c(F)cc(F)cc2F)c1
",4.21002,0.776709629027,1.941315734512296
"Cc1ccc(C(=O)NNC(=O)Cn2nnn(-c3ccccc3Cl)c2=O)cc1
",0.8520200000000001,0.655827412914,2.195074949692273
"O=C(Cn1cnnn1)Nc1cc([N+](=O)[O-])ccc1F
",0.3591,0.644504978073,2.2423525719715425
"C[C@H]1CCC[C@H](n2c(-c3cccs3)n[nH]c2=S)C1
",4.42039,0.790166215634,3.3140123112250564
"CCC[C@@H]1CN(Cc2nc(C)c(C)s2)[C@H](C(C)(C)C)C[NH2+]1
",2.72234,0.922829834893,4.5025337787889494
"C#Cc1cccc(NC(=O)CNC(=O)N[C@@H]2CCCC[C@@H]2OC)c1
",1.8632,0.726239388643,3.036710423647108
"Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2cccc(Cc3cccc(F)c3)n2)c1
",3.0708,0.652257492238,3.1242492694281765
"CC1(C)CCCC[C@H]1Nc1ccc(C(=O)NC2CC2)cc1
",3.9595,0.8491479345180001,2.6095727669708233
"CCN(CC)C(=O)CSc1nc2ccc(C)cc2cc1C
",3.81214,0.763267509272,2.243047333960021
"C[C@H]([NH2+][C@@H]1CCCN(Cc2ccccc2)C1=O)C1CC1
",1.5395,0.875974302268,3.71333307925429
"CC(C)[C@H](O)c1ccn(CC#N)c1
",1.70108,0.77149208728,3.6706606231259866
"CC(C)(C(=O)c1ccccc1F)[NH+]1CCCC1
",1.4657,0.796302800008,3.6665948960795087
"Fc1ccc(-c2nnc(C3CCN(Cc4[nH]cc[nH+]4)CC3)o2)cc1
",2.3975,0.7983618418619999,3.2559025764710583
"Cc1ncc2c(c1-c1noc(-c3ccsc3)n1)CCN(Cc1ccccn1)C2
",4.12182,0.503071304392,2.7253628736710045
"CCc1cc(NC(=O)N[C@H]2CCCC[C@@H]2[S@@](=O)CC)n(C)n1
",2.1838,0.8732948974860001,3.827176157285248
"CSC(=S)N(C)NC(=O)c1ncccn1
",0.7011,0.587812081995,3.2024096666463184
"CC(C)c1cc(C(=O)NNC(=O)NCCc2cccs2)c2ccccc2n1
",3.6064,0.5747417945750001,2.3071539338659943
"C[C@@](O)(CN[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1ccco1
",4.2468,0.7936840635310001,3.478574821014446
"C#CCN(CC#C)C(=O)CCCNC(=O)NC1CCCCC1
",1.4935,0.558208854362,2.680407972571372
"C[C@H](CC[NH2+]Cc1cc(C(=O)[O-])cs1)c1ccccc1
",1.3688,0.7911302884270001,4.057181619347233
"O=C(NCCC[NH+]1CCCCCC1)Nc1ccc(Cn2cccn2)cc1
",1.9019,0.667761401175,3.2216990199331903
"O=C(NC1CCCCC1)NC1CC[NH+](Cc2ccc(Cl)o2)CC1
",2.1122,0.7890177507899999,3.5947742161426053
"CC[NH+]1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1
",2.036,0.684085818635,2.9582468403067788
"O=C(C[NH+]1CCCN(C(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)CC1)N1CCCC1
",-0.1828,0.707264514005,3.869233133214237
"Cc1cc(C[NH+]2CCC(n3cccn3)CC2)ccc1Oc1cccnc1
",2.79882,0.7654860355930001,3.49701989905407
"COc1cc(N[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc(OC)c1OC
",3.80034,0.646696718173,2.8923512780796266
"CS(=O)(=O)Cc1nc(CN2CCC[C@@H]2Cc2ccccc2)cs1
",2.8948,0.797172572297,2.778611375361724
"COc1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2C)c1
",3.40372,0.5776765138100001,1.8294193402815253
"Cc1cc(CCCC(=O)Oc2cc(C(N)=O)ccc2C)c(C)s1
",3.70056,0.629951469788,2.2967705422046034
"CCC[C@@H](O)c1ccn(CCN2CCOCC2)c1
",1.6538,0.843336170238,3.0222113963195567
"COc1ccccc1[C@@H](C)NC(=O)CO/N=C(/N)c1cnn(C)c1
",0.943,0.452936896771,2.864833923129813
"O=C(CN1CCOCC1)N1CCC[C@@H](c2nnc(-c3nccc4ccccc34)o2)C1
",2.323,0.657029076499,2.9647990569851204
"CCc1nc(CN/C(NCC(C)C)=[NH+]\C)cs1
",0.1071,0.530670356355,3.4578567618732894
"C[C@](Nc1ccc(S(N)(=O)=O)cc1)(C(=O)[O-])C(F)(F)F
",-0.1832,0.8265769776180001,3.346819771288172
"CC(C)C[C@H](C[NH3+])C(=O)N(C)[C@H]1CCSC1
",0.8545,0.792823597131,4.19916967597985
"C[C@H]([NH2+]CCCC(=O)NC1CC1)c1cc(Cl)ccc1Cl
",2.6766,0.7435443917219999,3.502028097080027
"COc1ccc(N2CCN([C@H](c3cccc(Cl)c3)c3sc4nc(C)nn4c3O)CC2)cc1
",4.378419999999998,0.4478534083899999,2.925658626024326
"COc1ccc(CNC(=O)[C@H](OC(C)=O)c2ccccn2)cc1
",2.0108,0.82947862422,2.5027166900470377
"CCS(=O)(=O)c1ccc(S(=O)(=O)/N=c2\[nH]cccc2C)cc1
",1.40632,0.919273507693,2.7307710494944484
"OC1CC[NH+](CC[C@H]2CCC[NH2+]C2)CC1
",-1.6105,0.551137195428,5.936806469443555
"COc1ccc(NC(=O)NC(=O)COC(=O)c2nccnc2N)cc1
",0.5725,0.6795733803470001,2.0971710163964232
"CC1([C@](C)(O)c2cccc(F)c2)CC1
",2.8333,0.761824652138,3.120874716902557
"COc1cccc(OC)c1OCC(=O)N[C@H]1CCCN(c2ncc3c(n2)CCOC3)C1
",1.7305,0.7180605808059999,3.0456252360602183
"C/C(=C\c1ccc(F)cc1)C(=O)OC[C@H]1CCCO1
",2.9512,0.6135136309629999,2.6585750913669517
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N1CCC(NC(=O)C2CC2)CC1
",-0.5246,0.7593493107160001,3.903810609618663
"C[C@H](OC(=O)CCc1nc(-c2cccnc2)no1)c1cccnc1
",2.7636,0.640129319463,2.783808622162125
"O=C(c1ccc(F)cc1)N1CCN(C[C@H](O)COc2ccc(Br)cc2)CC1
",2.7859,0.751086503016,2.3629361256644716
"Cc1nnc(NC(=O)C2(c3ccccc3)CC2)s1
",2.51682,0.919803563048,2.14529596897834
"COC(=O)C[C@H](C)Sc1ncnc2cc(F)c(F)cc12
",2.9517,0.488688496364,2.9284776075695387
"CCc1nc2ccccc2n1C1CCN(C(=O)c2ccnc(F)c2)CC1
",3.6101,0.659608606077,2.3104787202328922
"Cc1cc2c(N[C@@H](C)c3noc(-c4ccccc4)n3)ncnc2s1
",4.22282,0.576573588857,2.955178512272015
"COc1ccc(CC(=O)N2CCN(c3ccc(Nc4ccc(C)cc4)nn3)CC2)cc1
",3.42852,0.649025004065,2.1098913959100902
"C[C@H](CC(=O)Oc1cccc(C(=O)N(C)C)c1)NC(=O)C1CCCC1
",2.3788,0.6341310646180001,2.5727890897046968
"O=C(CCOC1CCOCC1)Nc1ncc(Cl)s1
",2.3207,0.905199329551,2.5485328816132182
"O=C(NCCC1CCCCC1)c1cn2cccnc2n1
",2.4295,0.929461854704,2.3829483899155584
"C[C@H]1SCCC[C@@H]1Nc1cc(F)cc(F)c1F
",3.7999,0.7879541773019999,3.538635782319826
"CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1C
",3.49444,0.547460631581,2.151882006201125
"Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=C1\C(=O)NC(=S)N[C@H]1O
",1.24582,0.478132344583,3.4915771336506363
"Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1
",2.95474,0.590580627482,3.3180008231891187
"CCN(Cc1c(F)cccc1F)C(=O)c1cnc2ccccn2c1=O
",2.635,0.729316340821,2.3589602471656534
"C[C@H](NC(=O)[C@@H]1CCC[NH+](C)C1)c1ccc(NC(=O)NC2CC2)cc1
",1.0724,0.6531434981009999,3.8916384769164583
"Cc1ccc2c(Nc3ccc(OCc4ccccc4)cc3)c(C(=O)N3CCSCC3)cnc2n1
",5.44982,0.392036760472,2.4552192462691678
"O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
",4.3948,0.551640527002,2.0051826421075774
"Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cccs2)c1C
",3.62484,0.8206908509909999,2.65603256038302
"C/C=C/CCNC(=O)C/C=C/c1ccc(C)cc1
",3.48072,0.588001544869,2.4118860142272087
"CC[C@H]1C[NH2+]CC[C@H]1c1cccc2c1OC(C)(C)C2
",2.477,0.867613462369,4.391288629546613
"Cc1ccc2c(c1)CCN2C(=O)NCc1cccc(-c2nc[nH]n2)c1
",3.05242,0.7645890182539999,2.6682282646276434
"CC(C)[C@@H](CO)[NH2+][C@@H]1CCCC[C@H]1C(F)(F)F
",1.6878,0.793073240201,4.7405342621408115
"O=C(NC[C@@H](CCO)c1ccccc1)C(=O)Nc1cccc2cccnc12
",2.4557,0.5865550982850001,2.6487000386745407
"Cc1cc([C@H]2CCCN2c2cc(C)c3ccccc3[nH+]2)no1
",3.6002400000000003,0.7068119646009999,3.8757425338753455
"CC(=O)Nc1cccc(NC(=O)Cc2cc(F)ccc2F)c1C
",3.4128199999999995,0.8890206077320001,1.9034826301166896
"COc1ccc([C@@H](C[NH2+][C@H]2C[C@H]3CC=C[C@H]23)[NH+](C)C)cc1OC
",0.4174,0.730680385742,5.130032915072227
"CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1ccccc1F
",3.633680000000001,0.905493148688,2.8383635378652308
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)CCOc1cccc(C(N)=O)c1)C2
",0.2688,0.7074914388629999,4.9737663272634896
"OC1([C@H]2CCc3ccc[nH+]c32)CCCCC1
",2.2257,0.772310495561,4.247220122372437
"NC(=O)Cc1ccccc1NC(=O)C1=NN=C(c2ccccc2)C1
",1.9019,0.884920924191,2.3908180882709544
"c1nc(C2CCCCC2)ncc1CN1CCCC[C@H]1CC[NH+]1CCCC1
",2.9476,0.841896163379,4.004408300027991
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)NC1CCC(C)(C)CC1
",3.29014,0.8787191378370001,3.1636349504608385
"CC1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)CC1
",4.5162,0.62703876622,2.07515713066919
"CCn1nc(C)c(NC(=O)N(C)Cc2ccc(Br)cc2)c1C
",3.94624,0.86183242891,2.154766434109833
"CCN[C@H](c1ccc(CC)s1)c1ccc(F)c(F)c1F
",4.4267,0.7709724461059999,2.944627257919189
"CCn1cc(Cl)c(CO)n1
",1.0487,0.712108134479,2.6445103923165387
"CCCOc1ccc(O[C@H]2CCCC[C@@H]2[NH3+])cc1
",2.4073,0.8721282025210001,3.296630062704347
"Cc1n[nH]c(C)c1CCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",2.74274,0.883360240105,3.1202719621086468
"O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)NCCc1nnc2ccccn12
",1.1783,0.62317675916,3.2748952309666377
"Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H]1CCCOc2c(C)cc(C(C)(C)C)cc21
",3.50464,0.861379731385,4.383059035174558
"COc1ccc(CCNC(=O)Cn2cnc3nc4c(cc3c2=O)C[C@H](C)CC4)c(OC)c1
",2.2924,0.611744066391,3.0172418209230734
"C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+]CCC(=O)NC1CC1
",-0.887,0.569222097113,5.200202321667104
"Cc1ccc(OCC(=O)NNC(=O)N[C@@H]2CCCC[C@@H]2C)cc1C
",2.59134,0.739158914721,2.807449145197726
"O=C(CC[C@@H]1CCCO1)N(Cc1ccccc1)c1ccccc1
",4.1789999999999985,0.769584864413,2.3564430701375354
"CC1(C)CN(C(=O)c2ncccc2C(F)(F)F)CC[S@]1=O
",2.0835,0.799326341761,3.5597821309119686
"Cc1ccc(NCc2cscn2)c(C)[nH+]1
",2.18614,0.863457836323,3.675920954224311
"C[C@@H](CCNC(=O)[C@H](C)C1CCN(C(=O)[C@@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1)[NH+]1CCCCCC1
",-0.5687,0.500787644516,5.135953610153884
"C=CCNC(=O)NC(=O)[C@@H](C)N1CCO[C@H](c2ccc(F)cc2)C1
",1.5993,0.8091526075059999,3.099987377115061
"O=C(COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1)N1CCOCC1
",3.9772,0.522032951505,2.8395330864192982
"O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccncc2)[C@@H]1O)Nc1ccccc1
",0.095,0.6134950081939999,4.0108097489321155
"CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1nc(-c2ccco2)n[nH]1
",0.0253,0.8406815486300001,3.9637335274975913
"N#CCCOC[C@@H]1CCC[NH+]2CCCC[C@@H]12
",0.76408,0.726603008889,5.197667546810617
"COc1ccc2c(=O)n3nc(N(C)CCO)ccc3nc2c1
",0.6798,0.726436005267,2.5258960619013973
"O=C(c1ccncc1)N1CCN(S(=O)(=O)CC2CCC2)CC1
",0.9693,0.8396153896799999,2.2033633075589645
"COc1ccccc1-c1cnc(Cn2ccc(C(F)(F)F)n2)o1
",3.6138,0.71704663698,2.406917287766733
"CCS[C@@H]1CC[C@@H](NC(=O)NCc2coc(-c3ccccc3)n2)C1
",3.815,0.809502911131,3.2388464094260336
"COc1ccc(-n2ncc(C(=O)[C@H]3CCCN3C(=O)c3ccncc3)c2N)cc1
",2.3456,0.67052423742,2.810942042486923
"BrCC1(C[C@H]2COc3ccccc32)CC1
",3.7278,0.7365261841769999,3.2425070305103962
"COc1ccc(C(=O)C2CCN(C(=O)C[C@H](NC(C)=O)c3ccc(Cl)cc3)CC2)cc1
",4.0374,0.6327359100159999,2.5545951034342216
"COc1ncnc(N)c1CN1CCC[C@H](c2[nH]cc[nH+]2)C1
",0.5892,0.875020121907,4.125924244945475
"CCc1nc2c(s1)[C@@H](NCc1ccc(C[NH+](C)C)c(F)c1)CCC2
",2.6563,0.837321039292,3.884052164502137
"Cc1ccc([C@@H](CNC(=O)N(C)CC2CC2)N2CCOCC2)o1
",2.0127200000000003,0.875020123405,2.9261831989227787
"Cc1ccc(N)cc1SCC(=O)NCc1ccccc1Cl
",3.63912,0.635903920049,1.9682501393369949
"Cc1ccccc1-c1cn2c(C(=O)N[C@@H](C)c3cn(C)nc3C)csc2n1
",3.90414,0.565455397453,3.0336577776966513
"COC[C@H](C)OC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",0.7553,0.582129057531,4.017064057746492
"Cc1cc2c(cc1C)[C@@H](N[C@@H](C)CCN1CCOCC1)CCO2
",2.82744,0.898869355843,3.1824999718164437
"COC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
",0.2018,0.714942347123,4.173051767173911
"CC(=O)N/N=C/c1cccc(Cl)c1
",1.81,0.5729922309100001,1.9452435961626728
"Cc1cc(F)cc(C(=O)Nc2cccc(CS(C)(=O)=O)c2C)c1
",3.23944,0.917991581472,2.147364090591701
"CCN(C(=O)Cn1nc2cc(-c3ccc(OC)cc3)nc(C)n2c1=O)c1ccccc1
",2.9281200000000003,0.47756888784,2.433055976329671
"C[C@@H](NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1)c1ccc(-n2cncn2)cc1
",4.204,0.423603857002,2.8468739786180777
"CC(C)Cc1noc(C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)n1
",3.3995,0.866048399582,3.714655709919168
"CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1
",1.6278,0.91989110081,1.890137519636415
"Cc1cccc(N(C)C(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)c1
",3.16202,0.848245995872,2.6834191422608367
"COc1ccc(F)c(NC(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)c1
",4.0426199999999985,0.78413546186,2.451295723979987
"Cc1ccc(-c2cccs2)cc1O
",3.42912,0.7149709218639999,1.9081898539589304
"C[C@H](Nc1cncc(Cl)n1)c1cccc(C(F)(F)F)c1
",4.3219,0.8789582183140001,2.7584115935835243
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)NCC1(c2ccccc2)CC1
",2.6319,0.8377372616169999,3.1129195704353196
"C[C@@H](O)C[C@@H](C)CNC(=O)c1cc2ccccc2cc1O
",2.6822,0.788318845384,2.848222917418015
"C[NH2+][C@H]1[C@@H](Oc2ccc(F)cc2F)CCC1(C)C
",2.094,0.8838031106569999,4.010866519653992
"O=C(NCCCC(=O)N1CCc2ccccc2C1)NC[C@@H]1CCCO1
",1.8297,0.778189969077,2.6285142649463715
"CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
",3.2009,0.3564127019560001,2.7623474098961047
"Cc1ccc(CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)o1
",1.2498200000000002,0.7901491405869999,2.3894063975606272
"CCc1n[nH]c([C@H]2CN(C(=O)c3ccnc(C4CC4)n3)CCO2)n1
",1.2482,0.91771298339,3.462270991966234
"C=CCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N\c1ccc(O)cc1
",4.08362,0.647514609182,2.6217443424515565
"CC(C)[C@@H]1CN(C(=O)CCC2=NNC(=O)CC2)CCC[NH+]1CC1CC1
",0.5844,0.750817168339,4.643988797656616
"Cc1c(CCC(=O)O[C@@H](C)c2ccc(Cl)s2)cnn1C
",3.68042,0.76948924814,3.0592255795975114
"C[C@H]1CCCC[C@H]1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Br
",1.5972,0.6890953559790001,3.926236879238608
"CC(=O)O[C@H]1CC[C@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
",4.2418,0.553636292187,4.14490298115682
"COc1ccc2c(C)nc(Nc3nc(C)c(C)c(C)n3)nc2c1
",3.4056800000000003,0.783049314963,2.3475813595122954
"O=C(Cc1ccc[nH]1)NCCOc1cccc(F)c1
",1.8915,0.785905310364,2.189626845622419
"CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C
",2.66382,0.842803706831,2.2260508849149456
"Cc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2cccs2)C4)cc1
",5.33324,0.535252768493,2.823984152290455
"Cc1cc(C[NH2+]C2CC2)nc([C@H]2CSCCO2)n1
",0.8153199999999999,0.890372213646,4.6135179051952955
"CC(C)C[NH2+]Cc1ccccc1OC[C@H]1CN(C)CCO1
",1.1154,0.829116642212,3.678027460582297
"COc1ccc(CN2CCN(C(=O)c3cc(Cl)cn3C)CC2)cc1
",2.6451,0.8500029592899999,2.0212223967501988
"Cc1[nH+]ccn1CCCC(=O)N1CCC([NH+]2CCC(O)CC2)CC1
",-0.57858,0.7869440007840001,4.523422770545203
"Cc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)cc1
",3.88102,0.477837931318,2.382173356628474
"O=C(c1cc(F)cc(F)c1)c1ccccn1
",2.5908,0.724558905374,1.9476992445791017
"CCC[C@@]1(c2nnc3cc(C)ccn23)CCC[NH2+]C1
",1.43282,0.915493523515,4.299724042415903
"CCN(CC)C(=O)[C@@H]([NH2+]C1CCCC1)c1ccccc1
",2.1021,0.8513389701530001,3.57318566793023
"CC(=O)Nc1ccc(NC(=O)NC2[C@@H](C)CCC[C@@H]2C)cc1
",3.5912,0.7784219381990001,2.8086993189549645
"c1ccc2c(c1)OC[C@H]2CNCc1cc2c(s1)CCC2
",3.5026,0.9071014962,3.025780404772335
"O=C1OCC[C@H]1N1CCC(C(=O)N2CCCCC2)CC1
",1.0264,0.7187023481039999,2.704298176655625
"COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(OC)c1
",5.2307,0.67417751471,2.6654220309021213
"CCOc1c(F)cccc1C(=O)N1CCN(C(=O)c2cccs2)CC1
",2.8841,0.833683243756,2.110099340185309
"C=CC1CC[NH+](Cc2ccccc2OCCOC)CC1
",1.6927,0.6097178812349999,3.600131445258812
"COc1cccc(-c2nnn(Cc3cc(C=O)ccc3OC)n2)c1
",2.2181,0.648668975179,2.23326491101343
"Cc1ccc(CN(C(=O)[C@@H]2CC[C@H](C[NH3+])O2)C2CC2)cc1
",1.27552,0.8976525166859999,3.5831682260544406
"Cc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(C)c1
",3.65414,0.5533892679779999,2.5043665214259736
"O=C(Nc1cccc(C[NH2+]C[C@H]2COc3ccccc3O2)c1)c1ccccc1Cl
",3.4957,0.6399420587610001,3.1865716123500865
"CC(C)(C)c1ccc(OC[C@H](O)CN2CC[NH+](C3CCCC3)CC2)cc1
",1.8669,0.817447076619,3.804657092607552
"CCC[C@@H](C(=O)N(C)Cc1ncc(CC)s1)c1ccccc1
",4.2478,0.734036112402,2.8729356092475555
"COc1ccc(NC(=O)C(=O)NCC2(c3ccc(F)cc3)CC2)cc1F
",2.7599,0.8015679990700001,2.164704489463661
"Cc1nn(C)c2nc(-c3ccccn3)nc(N3CCc4n[nH]cc4C3)c12
",2.01952,0.600231932888,3.0344209874393693
"CC(C)C[NH+]1CCN(C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1
",0.9672,0.7551630442039999,3.193665741671148
"O=C(CNS(=O)(=O)c1cc(Cl)sc1Cl)NCc1ccco1
",2.2426,0.819493905472,2.4386194825011347
"CC[C@H](C)N[C@H](C#N)CN=[N+]=[N-]
",1.5769799999999998,0.3860775200760001,4.26330368332737
"c1ncn(-c2ccc(N[C@@H]3CC[NH2+]C3)cc2)n1
",0.0149,0.8031694088160001,3.797038431040458
"Clc1ccc(-c2ccn(-c3ccccc3)n2)cc1
",4.1927,0.644024450565,1.6927088947872695
"C[C@@H](OC(=O)c1ccc(F)cc1OC(F)F)c1ccccn1
",3.7401,0.766555544143,2.7356513965802645
"COCCN1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O
",0.8680200000000001,0.812523208656,4.132080820137617
"CS(=O)(=O)N1CCN(Cc2cc3n(n2)CC[NH2+]C3)CC1
",-1.9627,0.746808631509,3.5526081030837444
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(-n2ccnc2)cc1
",3.8446,0.708339537702,2.5165449246831333
"C[C@@H]1C[C@@H]([NH3+])CN(c2nc(C(C)(C)C)ns2)C1
",1.2923,0.831914168683,4.304333469646377
"COC[C@H](C)Nc1ncc(Cl)cc1F
",2.3209,0.843581880855,2.822871510862509
"C[C@H]1C[C@@H]1c1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)o1
",2.6961,0.717470108962,3.0627986246373378
"OC[C@@H]1CCCO[C@H]1c1ccc(F)c(Br)c1
",3.0482,0.8960760445139999,3.12102098188325
"O=C1CN(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)CCN1
",1.648,0.869333843409,2.2189130715485472
"CC[NH2+][C@H](C)c1cc(F)ccc1OCOCC
",1.8428,0.588584063292,3.681749358160896
"CC[C@@H](C)N(CC)C(=O)CNCC(F)(F)F
",1.7853,0.772790886017,2.9908594261926438
"Cc1ccc(CNC(=O)CSc2nnc([O-])[nH]c2=O)cc1
",-0.04458,0.771835078646,2.704093424865025
"Cc1ccc(NC(=[NH2+])Nc2ccc(F)cc2)cc1
",1.77322,0.560880864414,2.2498344305168008
"O=C(NCC1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1
",4.1795,0.8309853635619999,2.1720738389079006
"CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)C(=O)NC1CCCCC1
",3.92272,0.422429343296,3.0430788024937847
"CN(C)c1ncc(CN(C)[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)s1
",2.4544,0.852546281102,4.2496259931742095
"COC(=O)[C@](C)(NC(=O)C1CCC(c2ccccc2)CC1)C1CC1
",3.4183,0.82510754185,2.7865142905236144
"CC(=O)N1CCCN(C(=O)NC[C@H](c2ccsc2)[NH+](C)C)CC1
",0.1975,0.843853560322,3.6866195265855013
"C[C@H]1CC[NH+](Cc2ccccc2OCC(=O)N(C)C)C1
",0.5783,0.870317226251,4.1208639063219605
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@@H]2c2cc(C(C)C)on2)cc1
",3.1167,0.693285485131,4.540037048254597
"N/C(CSc1ccccc1[N+](=O)[O-])=N\O
",1.4333,0.204257538061,2.405168390848946
"Cc1nscc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
",2.54862,0.870560507519,2.226598082461482
"Cc1ccc(Nc2ncnc(NNC(=O)c3cccc4ccccc34)c2N)nc1
",3.41592,0.380925157413,2.35368140503771
"CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3nc4ccccc4s3)nc12
",5.46504,0.301778114434,2.6468536769770665
"COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(-c2cc(C)on2)c1C
",3.86346,0.558616556908,2.335182569637688
"Cc1cccc(CN2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)C2)c1
",3.13294,0.719791982176,2.8631762249042207
"O=C(Cc1ccc(Br)s1)NO[C@@H]1CCCCO1
",2.6275,0.8649972304510001,3.1047134518179997
"COC(=O)[C@]1(C)CCN(C(=O)c2cccc(OCC(F)F)n2)C1
",1.7507,0.776204796766,3.192526360376709
"CNC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCCC2
",5.0311,0.5986405639819999,2.1063495369058405
"C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1
",3.7479,0.632187908936,2.6017816643363267
"Cc1cc(C)cc(NC(=O)c2nnn(Cc3nsnc3C)c2C)c1
",2.66388,0.7846411663249999,2.6475379704653346
"Cn1cc(C(=O)O[C@@H]2C=C(c3ccc(Cl)cc3)CC2)ccc1=O
",3.4415,0.793399816049,2.9466392935973342
"CS(=O)(=O)c1nc(C(=O)OC[C@H]2CC=CCC2)c2ccccn12
",2.2509,0.634340515136,3.2126601219997024
"Cc1ccc(C[NH+]2CCCC[C@@H]2CNC(=O)c2ccccc2)o1
",1.95542,0.8911841473440001,3.935454162401976
"Cc1nn(C)c(Cl)c1CS(=O)(=O)[C@@H](C)C(=O)N(C)C1CCCCC1
",2.47632,0.791411122567,3.1906983749093767
"CN(CC(=O)N[C@@H](C#N)c1ccccc1F)c1ccccc1[N+](=O)[O-]
",2.55118,0.641031731509,2.8558887552565366
"CC[C@@]1(C)CN(Cc2nc(C)c(C)s2)C(C)(C)C[NH2+]1
",2.08624,0.924460479634,4.447458801774194
"CCCN(CCc1ccccn1)C(=O)Nc1cccc(F)c1C
",4.01572,0.843759988055,2.1196372877667318
"Cc1ccc(OC2CC[NH+](Cc3cc[nH]c3)CC2)cc1
",1.94942,0.879240210697,3.6437838527578
"CC(=O)N(c1nc(CSc2nncn2C)cs1)c1c(C)cc(C)cc1Cl
",4.51874,0.556166565132,2.7867160279251983
"C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)N1CCOCC1
",1.4338,0.663626513366,2.8927091550205404
"CO[C@H]1CCC[C@@H](OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)C1
",3.5952,0.7606136451729999,3.107958381359841
"C[C@H](O)C[C@H]1CCC[NH+]1Cc1cnn2c1NCCC2
",0.0169,0.739550518009,5.375571448999598
"O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(c2ccc(-c3cccs3)nn2)C1
",4.9618,0.571631901889,2.765809760881167
"CCOc1ccc(OC)cc1NC(=O)NC[C@H]1CCO[C@H]1C(C)C
",3.2765,0.788201797533,3.1555517858406645
"Cc1ccc([C@H]2CCCN2C(=O)C[C@@H](O)c2cccc(F)c2)cc1C
",4.2297400000000005,0.8677419414599999,2.8795793471071636
"C[C@H](C[C@@H]1CCCCC[NH2+]1)Nc1ccc(N(C)C)c(Cl)c1
",3.1025,0.864513391337,4.127810207801507
"CCO[C@@H](C)c1noc(CN2CCN(C(=O)CC(F)(F)F)CC2)n1
",1.7637,0.7843350743170001,3.0706792315527327
"O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)Nc1cccc([N+](=O)[O-])c1
",3.4432,0.555519497062,2.62462811558202
"O=C(c1ccnc(OC2CCC2)c1)N1CCCSCC1
",2.592,0.856333079384,2.41761022509966
"Cc1csc(SCC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)n1
",4.20132,0.6038526268959999,3.0513613848127905
"Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1c1ccccc1
",2.7501,0.520722716091,2.3019609363497717
"O=C([O-])[C@H]1CCC(=O)N1Cc1ccco1
",-0.4795,0.6983022924429999,3.28220102488811
"C[C@H]1CC2=C(C[C@@H]1[C@@H]1NC(N)=[NH+]c3nc4ccccc4n31)C(C)(C)CCC2
",2.7177,0.678372806402,4.750577857922493
"COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(C)(=O)=O)C2
",1.5102,0.799827777191,3.786488337158565
"COc1cccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCO)CC(=O)N32)c1
",-1.895,0.660428682364,4.373372482269216
"C[C@]1([C@H](O)c2ccc3[nH]c4ccccc4c3c2)CCCO1
",3.9236,0.7223965856899999,3.3563519907754085
"COc1ccc(CCNC(=O)c2sc(-c3c(F)cccc3OC)nc2C)cc1
",4.247319999999998,0.618210976639,2.1088361717317947
"C/C(=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
",3.4402,0.482597590691,2.000226792204604
"CCn1ccnc1S(=O)(=O)[C@H](C)C(=O)N1C[C@@H](C)C[C@H](C)C1
",1.5697,0.8489528522930001,3.7135889514374685
"CCC[C@H]1[C@H](C)CCCN1C(=O)CCNC(=O)c1ccc(F)cc1F
",3.5119,0.8322334159929999,3.0325194617751037
"CCc1nn(C)c(Nn2c(C)ccc2C)c1[N+](=O)[O-]
",2.18424,0.6791966121899999,3.0439629706738387
"COc1ccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)cc1
",3.14292,0.562000590875,2.183876599000373
"Cc1cc(C(=O)CCl)c(C)n1OCc1ccccc1
",3.15524,0.612315558758,2.445245750491136
"Cc1ccccc1[C@@H](C#N)NC(=O)CSc1nncn1-c1cccc(Cl)c1
",3.7023,0.62306911924,2.8756322295605763
"CCCc1nnc([S-])n1CC(=O)N1CCC[C@H]1CCc1ccccc1
",2.7602,0.711221516243,3.207946614788309
"O=Cc1nccn1CCSc1ccccc1
",2.4879,0.585967083923,2.4138064131552053
"O=C(CSc1ccccc1Cl)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
",3.7095,0.65574319793,2.8801293883527723
"Cc1ccc(F)cc1S(=O)(=O)NNC(=O)c1oc2ccccc2c1C
",2.81204,0.694180694896,2.2132773231331644
"COc1cccc(CO[C@@H](C)C(=O)NC2CC[NH+](C3CC3)CC2)c1
",0.9262,0.791986370105,3.7736596305654846
"CC[NH+](Cc1ccccn1)C[C@@H]1CCCCC1=O
",1.2457,0.859475128885,4.179303731343401
"CC[NH+]1CC[C@H]([NH2+]CCCN2C(=O)COc3ccccc32)[C@H](C)C1
",-0.3213,0.7261211352789999,5.042997474256829
"CCC(=O)Oc1ccc(C(=O)N2CCCc3ccccc32)cc1
",3.595,0.626659405066,1.9228355771696373
"CCOc1ccc([C@]2(CC)Nc3ccccc3C(=O)N2[C@H](C)CC)cc1
",5.0145,0.761059399254,3.298058076082876
"C[NH2+][C@H](C)c1ccccc1Oc1cccc2ccccc12
",3.8863,0.74451751596,2.9460730469631304
"CC[NH+]1CCC[C@@H](C(=O)N2CCOCC2)C1
",-0.84,0.6987540107279999,4.335044125695958
"O=C(NCc1ccncc1)[C@@H]1CCCC[NH2+]1
",-0.1863,0.765929034791,3.770237798313517
"C[C@@H]([NH2+]CCCC(=O)N1Cc2ccccc2C1)c1ccc([S@](C)=O)cc1
",2.371,0.760483336619,3.8826905199071033
"Cc1nc(C[C@@H](O)[C@@]2(C)CCCO2)sc1C
",2.23244,0.884342811014,3.934326856009124
"Cc1cc(NCC[NH+]2CCC[C@@H](C)C2)ncc1[N+](=O)[O-]
",1.02492,0.6320805178369999,4.568984785442838
"CC(C)Nc1cccc(CNC(=O)N2CCN([C@H](C)C(F)(F)F)CC2)c1
",3.2849,0.8197681380149999,2.884216200686378
"CC(C)C[C@@H]1COCCN1C/C=C/Cl
",2.4858,0.717008135462,3.4761434199251067
"Cc1nnc(NCCOc2cccc(Br)c2)c(C#N)c1C
",3.2185200000000003,0.828323801926,2.36609472864599
"CC[C@@H]([NH2+]C)[C@H](C)c1ccc2ccccc2c1
",2.9151,0.821289601647,3.6167142806831647
"CC(C)c1ccc(-n2cnnc2SCC(=O)NCc2nc3ccccc3n2C)cc1
",3.6859,0.448924830366,2.3527668771031287
"CC(C)c1ocnc1C(=O)OCCCC(N)=O
",1.2203,0.602581752616,2.660241832676677
"Cc1n[nH]c(C)c1NC(=O)Nc1ccnc(Sc2ccccn2)c1
",3.61174,0.6569578776870001,2.577829459508413
"Cc1ccc([C@H]2COCCN2Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)o1
",3.32282,0.7340324042759999,3.4820299853688614
"CCn1nnc2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)ccc21
",1.464,0.903387862504,3.2773188179760333
"COc1cccc(CNc2cccc(N3CCCC3=O)c2)c1OC(C)C
",4.2213,0.77641222326,2.1611070362412086
"CN[C@@H](Cc1ccncc1Cl)C[NH+](C)C
",0.01,0.765118565892,4.084248572462487
"C#CCNC(=O)CN[C@H](C1CCCC1)C(F)(F)F
",1.4465,0.743663426869,3.362694949030581
"C[C@H]1CN(C(=O)Nc2cccc(F)c2)CC[C@@H]1[NH3+]
",1.3099,0.786293464577,3.408568547911448
"CC[C@@H](C)[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3cc(C)ccc3O)cc2C1=O
",3.98352,0.5854632300020001,3.024243249578148
"C[C@H]([NH3+])[C@H](C)c1cccc2ccccc12
",2.5737,0.769613602845,3.192090020943229
"CS[C@H]1CCC[C@H](NC(=O)c2cn(C)nc2-c2ccccc2)C1
",3.4911,0.913035463581,3.0850209508374213
"CCCC[NH2+][C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
",3.4554,0.498694527609,3.3116143708736736
"CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(C)c2)ccc1=O
",3.98862,0.692957725134,2.7753594454320383
"C[C@H]([NH3+])c1ccc(N(C)CCC#N)cc1O
",1.04498,0.806770243879,3.6260991312408577
"CC(C)(C)OC(=O)N1CCC[C@H](n2c(C(F)(F)F)nc3ccccc32)C1
",4.6271,0.7038787783730001,2.843625518129498
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1F
",2.74512,0.913653081945,1.8746594259919152
"CC(C)(C)OC(=O)c1c(F)ccc(C(=O)[O-])c1N
",0.7267,0.630553497333,2.793734489537064
"Cc1c(OCC#N)ccc2c1O/C(=C\c1ccncc1)C2=O
",2.9086,0.8063866749240001,2.622896983560384
"COC(=O)c1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2cnccn12
",3.7631,0.469661857644,2.4448579780751523
"O=C(CC[C@@H]1CCCO1)NCc1ccc(Cn2cnc3ccccc32)cc1
",3.66,0.6782945844320001,2.552149032757381
"O=C1N(CCO)CCC[C@@]12CC[NH+](Cc1ccc(C3CCCC3)s1)C2
",1.7954,0.843789070404,4.914976149774228
"COc1ccccc1-c1nnc(S[C@H](C(=O)N(C)C)C(C)C)n1N
",1.8724,0.636860672641,2.892539425205234
"Cn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1
",1.3166,0.769061015925,2.743068001606209
"COc1cc(NC(=O)CSc2nc3ncccc3o2)ccc1Cl
",3.6156,0.690713172771,2.2149747380087987
"CON(C)C(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
",2.8287,0.787072873158,3.1366258844485744
"C[NH+](C)CCN(CCc1ccccc1)C(=O)c1nc(Cl)ccc1Cl
",2.2178,0.764510753643,3.003028670809765
"CCN(C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCCC1
",3.4793,0.868021066412,2.2520430696771303
"CCCn1c(C)nnc1CS(=O)(=O)[C@H](C)C(=O)NC1CCCCC1
",1.74872,0.8091092655159999,2.991323986797489
"Nc1nc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)ncc1C(=O)NCc1ccccc1
",1.4067,0.534039290191,2.4115390211066217
"O=C(NCc1cccc(OCC(F)F)n1)C(=O)Nc1ccsc1
",2.0419,0.791889028037,2.6487712522637743
"CCS(=O)(=O)CC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
",2.6543,0.844077606191,2.2908201741628846
"Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCc3ccccc3)nc12
",3.99522,0.397344900208,3.1030918556500677
"CCS(=O)(=O)c1ccc(NC(=O)N2CCC(C)CC2)cc1
",2.744,0.928321229215,1.9301338061085629
"C[NH+](C)C(C)(C)CNC(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1
",-1.2471,0.513982184604,4.121817951002122
"Cc1cnn(C[C@H]2CCCN2C(=O)c2ccc3nnc(C)n3c2)c1
",1.84744,0.74203838674,3.087517814708709
"CC(C)[C@H](CNC(=O)Nc1ccnn1C(C)C)N1CC[NH+](C)CC1
",0.4404,0.7205280255740001,4.07460300777651
"Cn1cc[nH+]c1[C@@H]1[C@@H](C(=O)[O-])CC(=O)N1CCCOC1CCCCC1
",0.2181,0.6750204145450001,4.5233651728307365
"O=C(Nc1nc2c(s1)CCCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12
",4.0324,0.525230512151,2.2432521795913374
"CSCC(=O)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
",3.4753,0.606408159856,1.8889475836247216
"CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-n2cncn2)c(C)c1
",1.93162,0.642817582386,3.0362784829201783
"COc1cccc(C[NH+]2CCN(CC(N)=O)[C@@H](C)C2)c1
",-0.7305,0.779766973632,4.182125719508773
"Fc1ccc(OC(F)F)cc1
",2.4271,0.6483561208240001,1.584455720912613
"CC(C)N1C(=O)c2ccc(C(=O)OCc3ccccc3Cl)cc2C1=O
",3.7014,0.60071819612,2.053936186009418
"Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
",2.94182,0.593796612021,4.13055758924343
"Nc1ccccc1CCC(=O)N1CC[NH+]2CCC[C@H]2C1
",0.0909,0.7884519075380001,4.293733819167734
"O=C1C[NH+](C[C@@H](O)COCc2ccccc2)CCN1
",-1.4212,0.625712728156,4.180259911597896
"C[C@H](NC(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc2c(c1)OCO2
",3.3406,0.850635598231,2.8232304065368665
"Cc1cccc(Cn2cccc(C(=O)N3CCOc4ccccc4C3)c2=O)c1
",3.23982,0.6959916779909999,2.181959681414801
"CCS[C@@H]1CC[C@H](NC(=O)N(C)Cc2cccs2)C1
",3.5637,0.8793704313510001,3.3622732449312283
"CCOC(=O)[C@H]1CCCN(C(=S)Nc2ccccc2F)C1
",2.7976,0.6823761105689999,2.457567812603159
"O=S(=O)(Nc1ccccc1F)c1cccc2ccccc12
",3.7797,0.77607583263,1.6851020819706315
"O=C(N[C@@]1(Cc2ccccc2)NC(c2ccccc2)=NC1=O)c1ccccc1
",2.932,0.719976695804,2.921806300385024
"[NH-]/C(=N\OC(=O)CCl)S(=O)(=O)c1ccccc1
",1.5655,0.27733382157,3.1159217657870446
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)Nc1ccc(Cl)cc1
",4.267,0.6411152461540001,2.3979342402063697
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2ccc(Cl)s2)CC1
",2.53684,0.728406454738,3.168832509073145
"O=C([O-])[C@@H]1CS[C@H](c2cc(Br)ccc2O)[NH2+]1
",-0.418,0.8073454388789999,4.847005527337794
"C[C@H](CNCc1csc(C2CC2)n1)c1nc(-c2ccccc2)no1
",3.9638,0.6807535657800001,2.9133374133709147
"C[C@@H](NC(=O)CCC1=c2cc(F)ccc2=[NH+][C@H]1c1ccc(F)cc1)c1ccncc1
",1.6232,0.6594940925280001,3.8805535517954697
"CCOC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@]2(C)C(=O)[O-])cc1
",1.5242,0.658392477182,3.4199930028326277
"CC(C)(C)C(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12
",2.3917,0.8201953252359999,3.8284577230221295
"Cc1nc(CO/N=C(/N)c2ccc(N3CCCCC3)cc2)sc1C
",3.58734,0.498703769436,2.446822770545204
"C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
",2.8846,0.831104430859,2.4114078206107337
"Cc1ccc([C@@H](C(=O)N(C)CCc2cn[nH]c2)N(C)C)cc1
",2.02192,0.892140369463,2.9392761128476046
"C[C@@H]1C[C@@]2(CS1)C[C@@H]2C[NH3+]
",0.76,0.6092780314549999,6.237969788224799
"CC/C=C/COC(=O)c1cnc([C@@H]2CCCO2)s1
",3.1176,0.599363127714,3.3577116921775447
"C[C@H](NC(=O)c1sccc1Br)c1ccc2c(c1)CCC(=O)N2
",3.8863,0.822688667172,2.8172651377835347
"O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccc2cc[nH]c2n1
",3.2204,0.439830748582,2.5915417889722345
"CC(C)(C)N(C(=O)[O-])[C@@H]1CCCC[C@H]1[NH2+]Cc1ccccc1
",1.505,0.925088123841,4.2766095333307526
"COc1cc(C)c([C@H](C)N[C@H](C(=O)N2CCCC2)C(C)C)cc1OC
",3.30982,0.806794694166,2.921670258548664
"Cc1cc(NC(=O)Cc2ccc3c(c2)CCO3)no1
",2.09912,0.918961082398,2.1716595728951464
"COc1ccc(CCCN2C(=O)NC3(CC[NH2+]CC3)C2=O)cc1
",0.2756,0.783819563508,3.511607878858228
"CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccco1
",3.3232,0.701559698715,2.2140435438689505
"O=S(=O)(Cc1cccc(F)c1)NC[C@]1(N2CCOCC2)CCSC1
",1.453,0.825063954719,3.221442229424428
"Nc1c(N2CCC(O)CC2)ccc2ncccc12
",1.7781,0.754823837393,2.1847944200747555
"C[C@@H]1COCCN1CN1C(=O)C(=O)c2cc(-c3ccccc3)ccc21
",2.5611,0.8068345901360001,2.737544691711385
"CCCNC(=O)C(=O)Nc1ccc(N(C)C(=O)c2ccc(Cl)cc2)cc1
",3.0813,0.780759851587,1.9467717971559697
"C[C@@H]1CN(c2ncccc2[N+](=O)[O-])CC[C@@H]1c1ccccc1
",3.6198,0.624601468091,2.9349395999854107
"CC[C@@H]1CCCCN1C(=O)C[NH+]1CCCC1(C)C
",1.2348,0.813508785511,4.425767932526833
"Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)o2)c1
",4.36244,0.642914811366,2.1713045158071798
"CC(C)CC(=O)N1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21
",2.6006,0.840558620148,2.7841834688931915
"Cc1cccc(NC(=O)CN(C)C(=O)c2cc(Cl)sc2Cl)c1C
",4.38244,0.830338564992,2.226684686125198
"O=[N+]([O-])c1cccnc1NC[C@@H]([C@@H]1CCOC1)[NH+]1CCCC1
",0.4855,0.602208482815,4.543783556029368
"CC[C@@H](CC1CCCC1)C(=O)NCc1ncn(C)n1
",2.0378,0.8590437712000001,3.1764315016233633
"COCCNC(=O)Nc1nc2c(C)ccc(Cl)c2s1
",3.02602,0.8437434150249999,2.2008715850339517
"O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2cccc(F)c2)N1Cc1ccncc1
",4.3562,0.544875654257,2.7360031055627547
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",1.6048,0.873034917111,2.3593608615511243
"O=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCO[C@]2(CCc3ccccc32)C1
",3.8398,0.643370711497,3.4578054313419067
"O=C(NCc1ccccc1-n1ccnc1)[C@]1(O)CCSC1
",1.3565,0.904447896235,3.2777883054751094
"C[C@@H]1CN(C(=O)c2ccc([N-]S(=O)(=O)CCC3CC3)cc2)C[C@@H](C)O1
",3.0711,0.766795394903,3.940558257761728
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",1.94472,0.8394337109409999,2.1932789817288185
"CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1OC)C2
",6.082000000000002,0.452077573766,3.252854840459051
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",3.1551400000000003,0.857284129509,2.632682925512343
"CCc1nc(CNCCc2cccs2)cs1
",3.0993,0.789099982376,2.3005949565267283
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",5.45768,0.758564005112,3.7080469050797737
"CC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(F)c3cccnc23)cc1
",3.3972,0.631228133658,2.185421797155969
"CCOC(=O)C(=O)c1cc(Br)ccc1OC
",2.2035,0.485145528699,1.9584107293733768
"CCCc1cc(NC(=O)C(=O)N[C@@H]2CCC[C@H]([S@@](=O)CC)C2)n(C)n1
",1.5071,0.7516079020990001,3.89403864891837
"C=CCO/C([O-])=C1\C(C)=NC2=NC(SCC(C)C)=NC(=O)[C@H]2[C@H]1c1ccncc1
",2.7143,0.5268034128719999,4.6186396502783635
"Cc1cc(C)cc(NC(=O)CC[NH+]2CCN(CCO)CC2)c1
",-0.17515999999999998,0.7057270669,3.3990144241842746
"Cc1ccc(OCCC(=O)NCc2csc(C3CC3)n2)c(C)c1
",3.72264,0.817674464414,2.196455749305194
"CCCN(CC1CC[NH2+]CC1)C(=O)c1ccc(O)c(Cl)c1
",1.8712,0.8775672069320001,3.28862171691196
"CSCc1ccnc(N2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)c1
",4.1762,0.8180665156620001,3.201929123233965
"CC[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@H](NC(C)=O)C1
",2.3178,0.8765485127930001,2.785788137496917
"Cc1ccc(/C([O-])=C\C(=O)C(=O)Nc2cccc(F)c2)cc1
",2.04312,0.535822046322,2.46648603057894
"COC(=O)N1CCC[C@@H](C(=O)/N=c2\[nH]nc3cc(C)ccn23)C1
",0.8765200000000001,0.8577506088600001,3.4900795302837233
"Cc1ccccc1S(=O)(=O)[C@@H](C)C(=O)N(C)Cc1ccccc1
",2.81582,0.840824770975,2.474583503233852
"C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)C(=O)Nc1ccnn1C(C)(C)C
",1.4823,0.803036073126,3.418504413580996
"Cc1nc(C)c(CC(=O)N(C)[C@@H](C)c2ccc(F)cc2)c(=O)[nH]1
",2.2879400000000003,0.942351957331,2.8895460696996444
"CCc1noc(C)c1C(=O)N(C)C1(C(=O)OC)CCCCC1
",2.49332,0.798208036769,2.8581695110329104
"CC(C)[C@@H](CNC(=O)N1CCC[C@@H](CO)C1)[NH+]1CCCCCC1
",0.8838,0.713299930793,4.328515948147803
"C[C@@H]1CC(C(=O)NCCn2cccc2)C[C@@H](C)O1
",1.8079,0.8914897577390001,3.299958882753076
"CCn1c(C(=O)N2CCC[C@H](C(C)(C)C(=O)OC)C2)cc2ccccc21
",3.7126,0.762797629171,2.9456056373060964
"C[C@H]1CCc2c(cnc3cccc[n+]23)C1
",1.9451,0.595933359633,3.63667080510789
"COc1ccc(Cl)c(NNC(=O)c2nc(C)ncc2Cl)c1
",2.85732,0.8384570926970001,2.3033330103525937
"C[C@](O)(CNC(=O)C(=O)Nc1cccc2cccnc12)c1ccsc1
",2.2587,0.627559857519,2.995286484777475
"C[C@H](O)CCNC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",-0.9399,0.5362039781019999,4.590917496761625
"C[C@H](c1ccccn1)N(C)Cc1csc(CC(=O)N(C)C)n1
",2.3618,0.8209566432459999,2.9842080170090157
"CCO[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)C1
",2.7644,0.833871173293,3.903502708225455
"Cc1cccc(CN2CCOC[C@H]2C#N)c1C
",2.02782,0.783393807337,3.0015619604522223
"CCC1(CC)CCN(C(=O)[C@@H]2CC[C@@H]([NH3+])C2)C1
",1.4357,0.8037546204430001,4.152029235674982
"C[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Br)cc1
",2.471,0.818740403425,2.6653877519120552
"COc1ccccc1C[NH+]1CCC(C(=O)NCCC(C)C)CC1
",1.6524,0.80917543593,3.2163719623229463
"[NH3+]C[C@H]1CCCC[C@H]1Nc1nc2ccc([N+](=O)[O-])cc2o1
",1.9486,0.664384684042,3.7690607423517015
"CC(C)(NC(=O)NCc1ccncc1)c1cccc(C(F)(F)F)c1
",3.8349,0.862826691796,2.2396649718221866
"CCc1ccc([C@@H](C[NH3+])c2c[nH]c3ccccc23)cc1
",3.1041,0.7186178129649999,2.9175552058333434
"C[C@]12C(=O)N(CCCO)CC(=O)N1C[C@H](c1ccc(Cl)cc1)C1=c3ccccc3=[NH+][C@@H]12
",-0.8176,0.685450297537,4.473306873413144
"Cc1c(-c2ccccc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1
",4.92862,0.588202741558,3.2024582334076976
"COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(OC)cc1F
",2.1518,0.866200680113,4.01191372782016
"CC(C)C(=O)NC[C@H]1CCC[NH+](Cn2nc(C(C)(C)C)ccc2=O)C1
",0.5654,0.832125842279,4.33656595990613
"CCOc1ccccc1-c1cccc(C(=O)N(C)Cc2c(C)noc2C)c1
",4.62934,0.611520097999,2.124732844429115
"COCC(=O)NCCc1ccccc1C
",1.3001200000000002,0.798972774412,1.6565946572654546
"Cc1ccccc1-c1noc(CC[NH3+])n1
",0.82942,0.817645139912,2.7085642458164383
"COC(=O)[C@@](Nc1cc(C)cc[nH+]1)(Nc1nc2ccccc2s1)C(F)(F)F
",3.37442,0.500111639214,3.915334263526612
"CN(C)c1ncc(CN(CCO)Cc2cccnc2)s1
",1.5986,0.8472500706270001,2.5262267265655267
"O=C(NCc1ccccc1F)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
",3.0435,0.67609773045,2.6763433345909
"CC1(C)C[NH+]=C(N2CCN(C/C=C/c3ccc(C#N)cc3)CC2)S1
",1.15108,0.907158622553,3.4035719344248014
"CCNC(=O)[C@@H]1CCC(=O)N1Cc1cccs1
",1.3752,0.889113048928,2.7702936912214517
"O=C([O-])c1ccc(CN2C(=O)S[C@@H](Nc3ccc(C(=O)[O-])cc3)C2=O)cc1
",0.0472,0.759847628137,3.451700417372765
"Brc1cccc(CSc2n[nH]c(N/N=C/c3ccccc3)n2)c1
",4.3055,0.35985346468,2.350502668901436
"Cc1ccc(CCC(=O)Nc2ccnn2Cc2ccsc2)o1
",3.46562,0.741137541978,2.4429291264175266
"CC[C@H](C)C[NH2+][C@H](C)CS(=O)(=O)CC
",0.4191,0.693025220575,4.615910015303978
"CCN(C(=O)Nc1nnc(C(C)(C)C)s1)[C@@H]1CCS(=O)(=O)C1
",1.8765,0.907600642521,3.1759716693055946
"Cc1ccc(NC(=O)CS[C@@H](C)C(=O)N(C)[C@H](C)c2ccco2)cc1
",3.86782,0.7879945963510001,2.99730407715972
"Cc1cc(F)ccc1NC1=NCCS1
",2.64882,0.767503121311,2.3868659703075235
"Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)Nc3cc(C(C)C)on3)C2)cc1
",2.83012,0.802754549503,2.8622842959152752
"O=c1c2ccccc2ncn1CCCOc1ccc(OCc2ccccc2)cc1
",4.4446,0.401995162914,1.869404277514072
"CCCCCC[C@H]1C[NH+]=C(N)N1c1ccc(Br)cc1
",2.0034,0.7899420687350001,3.565080219572081
"CN(CC(C)(C)O)S(=O)(=O)c1c(F)cccc1F
",1.3562,0.914814437618,2.4679043892026176
"CCC[C@H](NC(=O)C1(C#N)CCC1)C(=O)OC
",1.13818,0.737563539252,2.933372729682992
"CSc1nc2ncnc(N[C@H](CO)c3ccccc3)c2s1
",2.9537,0.6982558542389999,3.0536939801283243
"C#CCNCc1nc(Cc2ccc(F)cc2F)no1
",1.6614,0.6636121761930001,2.620348943524517
"CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)cn1C
",-0.3408,0.8066556703800001,3.2817409554230004
"C=CCNC(=O)[C@@H](C)Oc1ccc(C=O)nc1
",0.9636,0.596300364913,2.9871025496502583
"O=C([O-])[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1
",2.9126,0.4691313837610001,2.8508025480398067
"CCOC[C@H]1CCCN(C(=O)NCc2cc(F)cc(OC)c2)C1
",2.7924,0.8698903815700001,2.6454620154908266
"Cc1ccc(C[C@@H]([NH3+])[C@@]2(C)CCCO2)cc1
",1.71712,0.8335011807230001,3.764894828037095
"COC[C@@H](C)[NH+]1CCN([C@@H](C)C(=O)NCC2CCCCC2)CC1
",0.3068,0.72406223499,4.119969439272064
"CC(=O)N1CCC[C@@H](C(=O)OCC(=O)N2CCNC2=O)C1
",-0.6601,0.727731771186,2.8106856833939684
"Cc1ccc([C@H](C)NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)o1
",1.01912,0.880086979114,3.867439716710676
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N1CCC[C@@H](C)C1
",2.40944,0.929993781117,3.0669183941735643
"CC[C@@H]([NH2+]Cc1cccc(C)c1)c1ccc(OC)cc1
",3.2183200000000003,0.843463259797,3.2519597569990553
"CC[C@H]([NH3+])c1ccc(-c2ccc(Br)cc2F)s1
",4.0097,0.8547591334729999,3.4590943663442024
"CN(Cc1ccccc1Br)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
",1.4431,0.733722380908,3.219235849734972
"Nc1ccc2c(c1)nc1n2CCC1
",1.5647,0.619917956602,2.2778676852314987
"Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cccc(N(C)C(C)C)c1
",2.7029400000000003,0.673724303876,2.4292481886054027
"CN(C/C=C/c1ccccc1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2
",2.5354,0.679401525945,4.965753133214237
"Cc1cc(C)n2c(SCc3ccccc3)nnc2c1
",3.63844,0.6622317778369999,2.163540691776264
"CC[C@H](NC(=O)N(C)Cc1ccccc1-c1ccccc1)c1ccncc1
",5.0413,0.642431970663,2.543084062343178
"CN(C(=O)/C=C/c1ccccc1)[C@@H]1[C@H]2[C@@H]3CC[NH+]2C[C@H]1O3
",-0.035,0.814519533113,5.579561414383532
"COCc1nc2cc(NC(=O)c3cnn(-c4ccccn4)c3C)ccc2o1
",3.1156200000000003,0.57772783635,2.396248447045122
"C[C@H]1CCC[C@H](C)[NH+](CCCNC(=O)C(F)(F)F)C1
",1.1484,0.754188294021,4.70967046997862
"Cc1nc(-c2cc3c(s2)CCN(C(=O)CC2CCOCC2)C3)cs1
",3.88142,0.8050345682350001,2.6912866501438657
"Cc1ccccc1C[C@H]([NH3+])c1cccc(C(F)(F)F)c1F
",3.67862,0.814521097156,3.1778989180721764
"C[C@@H](Oc1cccc(Br)c1)C(=O)N1CC[C@@H](C)[C@@H](O)C1
",2.4457,0.91773189124,3.1458508882791048
"O[C@@H](CN[C@@H]1CCCOc2c(Cl)cccc21)c1ccncc1
",3.2719,0.8930145668189999,3.1294465367985964
"Cc1nnc(Sc2ccc(N)cc2C#N)n1N
",0.9054,0.611160991274,2.718310117028772
"CCCCn1c(=O)[nH]c2cc(-c3nc(-c4ccc(C)cc4)no3)ccc2c1=O
",3.51532,0.56195402503,2.2390715831242005
"O[C@@H](C[NH+]1CCSCC1)c1c(F)cccc1F
",0.6299,0.848350338277,4.433447537375299
"Cc1c(C(=O)NCc2ccc(Sc3ccc(F)cc3)cc2)cnn1C
",3.94882,0.728104203398,2.089355461528754
"Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1NC(=O)c1ccco1
",3.08972,0.918802831314,2.8157505558983718
"CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C1CCCC1
",3.8609,0.681977226118,2.329539884474056
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",2.93652,0.6319176352229999,2.76944503275738
"COc1cccc(C(=O)Nc2ccc3c(c2)C(=[N+]2CCOCC2)Nc2cc(Cl)ccc2O3)c1
",4.6080000000000005,0.529339706083,2.8121857569365822
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",1.72242,0.5183031101569999,2.2509602373792124
"CCCC(=O)N1CCC(C(=O)N2c3ccccc3OC[C@@H]2C)CC1
",2.8392,0.850117552155,2.7089127979862986
"CN(Cc1nc2c(s1)CCCC2)C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1
",4.4374,0.772480807828,3.2261598924647337
"CCn1ncnc1CN1CCC[C@@H](c2nn(C)c(=O)n2-c2ccccc2)C1
",1.5619999999999998,0.690473792934,3.036475778319509
"COC(=O)[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(Cl)c(F)c1
",3.6131,0.806466358573,3.082760015377997
"Cc1ccccc1NC(=O)N(C)Cc1cccn1C
",2.99742,0.892094919122,2.0248216576028923
"O=C(Nc1ccc(F)cc1F)c1ccccc1Cl
",3.8705,0.8509104214830001,1.5121809644534532
"CN1CCCN(C(=O)c2cccc(F)c2)c2nc3ccccc3nc21
",3.2556,0.673221466551,2.2594377746381813
"CC(C)Nc1cccc(CNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c1
",2.9427,0.7261805304180001,2.7699462803401484
"C[C@H]1CN(Cc2csc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)n2)C[C@@H](C)O1
",4.2018,0.7239750642910001,3.1625630097774633
"O=[N+]([O-])c1nonc1-n1cc(CO)nn1
",-0.9492,0.5331072434309999,3.23828037155117
"Cc1ccc(N)c(N[C@@H]2CCC[NH+](C)C2)c1
",0.66622,0.652730601689,4.264540981883249
"CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2cc(Br)ccc21
",3.5882,0.665900878263,2.0131016674011324
"CC1CCN(C(=O)N2CCN(C[C@@H](C)C[NH3+])CC2)CC1
",0.3339,0.830044290908,3.2281180421349718
"Cc1cccc(NCC(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c1
",3.60342,0.787989065077,2.3520217465059066
"OC1(c2cccnc2)[C@H]2CCC[C@@H]1C[NH+](Cc1ccccc1OCc1cccnc1)C2
",2.7582,0.6452591898160001,5.035959828181166
"O=C([O-])c1cccnc1Sc1cccc(C(F)(F)F)c1
",2.6151,0.871180812781,2.6124290821047254
"CCOC(=O)[C@@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccsc23)C1
",3.5137,0.362623775852,3.2321458604081963
"CCN(C(=O)[C@H](C)N1CC[NH+](CCC(C)C)CC1)C1CCCCC1
",1.8027,0.771997212301,3.9998362193410646
"CN(C)c1ccc(NC(=O)NC[C@H]2CC[NH+](CC(F)(F)F)C2)c[nH+]1
",0.1553,0.728714488364,5.250414681154306
"CCS[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2ccc(C)o2)C1
",2.20622,0.7465773254889999,3.3896318505655216
"Cc1cccn2c(CNC3(C)Cc4ccccc4C3)c[nH+]c12
",2.70892,0.786675636901,3.628795953340603
"O=C(CCc1cc2n(n1)CC[NH2+]C2)NCc1nc(Cc2ccccc2)no1
",0.1829,0.635998829453,3.293418461838021
"Cc1cc(C)c2c(c1)[C@@H]([NH2+]C[C@H](C)[S@](C)=O)CCCO2
",1.84754,0.927309910194,4.677401657509876
"CNC(=O)Nc1ccccc1OCCC(N)=O
",0.6921,0.71533136596,1.8728698551629783
"O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccc([N+](=O)[O-])c1
",2.5203,0.594405254746,2.237287825841639
"CCN(C(=O)NC)[C@@H]1CCN(c2ccccc2)C1=O
",1.4532,0.904104829788,2.8219183424554863
"CC(C)c1nc(NC(=O)N[C@H]2CCCN(c3ccccc3)C2)n(C)n1
",2.729,0.891309847772,2.8860559322314288
"CCc1ccc([C@@H](O)c2cc3[nH]c(=O)[nH]c3cc2Br)o1
",2.8558,0.682242178829,3.253065844332776
"Cc1cc(S(=O)(=O)N2CCN([C@H]3CCC[NH+](C)C3)CC2)c(F)cc1F
",0.25662,0.845327384244,4.019613776156374
"Cc1nn(C)c(C)c1CCC(=O)Nc1sccc1C(=O)[O-]
",1.03324,0.905942138595,2.744910017193304
"Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)c(C)nc12
",3.94376,0.492202448479,2.4532234832876405
"COc1cccc(NC(=O)CC[NH+]2CCC[C@@H](CNC(C)=O)C2)c1
",0.4548,0.6922636518340001,3.8733520526063834
"O=C([O-])CCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1
",-0.5393,0.85166284964,2.5094244560878565
"O=C(C[C@H]1CCc2ccccc21)NC1CC[NH+](C2CCOCC2)CC1
",1.449,0.8777252870569999,3.973215637657332
"COc1cccc(N2C[C@H](C)N(C(=O)Cn3[nH]c4ccccc4c3=O)CC2=O)c1
",1.6021,0.734608834322,2.9898522325906765
"CCC[C@@H](NC(=O)c1cnc(-c2cnn(C)c2)s1)C(=O)OC
",1.6151,0.823807369622,2.9474544230619784
"CC(C)C(=O)N1CCC(=NOCC(=O)Nc2cccc(C(C)C)c2)CC1
",3.3995,0.7757311649349999,2.4344141048482757
"O=C(NCCCn1ccnc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
",1.2956,0.42419994383,2.8794103469590406
"CC(C)[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)c1ccnc(N)c1
",0.3096,0.847365375875,3.3935225390802137
"CCn1cc(C[C@@]2([NH3+])CCCC2(C)C)cn1
",1.6363,0.8369895418250001,3.992640707106852
"O=C(NNc1nc2ccccc2s1)Nc1ccc2c(c1)COC2
",3.4751,0.630181494288,2.3885225784036983
"CS(=O)(=O)Cc1cn2cc(Cl)cc(Cl)c2n1
",2.1857,0.8488759657350001,2.712877992342966
"C[C@H](CCCO)[NH2+]Cc1cccc(-c2ccccc2)c1
",2.5780000000000003,0.795046254528,3.2186445957537666
"CC(C)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12
",2.9148,0.497523788011,2.2359956788305237
"C[C@@H](Nc1cc[nH+]c2cc(Cl)ccc12)C(=O)N1CCOCC1
",1.9665,0.945525195662,3.6940659885456766
"C[C@H](OC(=O)c1cc2ccccc2o1)C(=O)NC1CC1
",2.2567,0.8693835997480001,2.4257210641129934
"Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1
",3.1907,0.660112105976,2.1902431215857394
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2)c1cccs1
",3.1121,0.46460635031,2.524085184185392
"COCC[NH2+]CCOc1ccc(F)cc1
",0.4143,0.681669941101,3.089182134904096
"COCC1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2[O-])CC1
",1.5836,0.859916269161,2.6566855189221457
"Cc1cc(C)n(CC(=O)NNC(=O)CCSc2ccccc2Cl)n1
",2.48314,0.607431725456,2.2959427925089617
"CC(=O)NCCNC(=O)c1ccc(C)nc1C
",0.56434,0.7636354982160001,1.971934474817143
"CC[NH2+][C@H](C)c1cc(Br)ccc1OC[C@@H]1CN(C)CCO1
",1.8028,0.848928678702,3.976976309496421
"CC(=O)O[C@@H](C)c1nc2ccc(C(=O)[O-])cc2[nH]1
",0.5505,0.8144885081700001,3.2268698312911783
"CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C)c1C
",4.93884,0.396947023773,2.283741346453405
"CCOc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2)cc1
",4.085,0.604852068852,3.1184031967042247
"C[C@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)n1cncn1
",1.4771,0.8510451931990001,2.6120263726469317
"COC(=O)C1CN(C(=O)OC(C)(C)C)C1
",1.0263,0.621327216901,2.0549229973464267
"COc1cc(CN2CCN(C(=O)c3cn4ccc(C)cc4n3)CC2)cc(OC)c1OC
",2.62652,0.604138851885,2.3961119203856143
"C[C@H]1CCC[C@](C[NH3+])(C[C@@H]2CCCN(S(C)(=O)=O)C2)C1
",1.4865,0.863194505343,4.117732566600783
"CC[C@@H](NC(=O)c1cccnc1)c1ccccc1
",2.9627,0.8837792112639999,2.110309029455653
"CSC[C@@H](C)OC(=O)/C=C/c1ccnc(Cl)c1
",3.0429,0.4634753802800001,3.2316226805831563
"[NH3+]C[C@@H]1CC[C@@H](c2nc(Cc3ccncc3)no2)O1
",0.5174,0.88347424914,3.951429472037456
"CCOC(=O)CCNC(=O)C(=O)Nc1cc(F)ccc1Cl
",1.487,0.642659919657,1.9294954422945183
"Cc1cccc(C)c1NC(=O)CCNC(=O)c1cccs1
",3.12354,0.879557407271,1.8555283661948818
"O=C([O-])/C=C/c1ccc(-c2ccc(F)cc2)o1
",1.8488,0.762268094023,2.4866050433790186
"O[C@H](c1ccccc1Cl)[C@@H]1CCOC2(CCC2)C1
",3.7227,0.858935885271,3.707872813400943
"COc1ccccc1NC(=O)/[NH+]=C1\N=N[C@H](c2ccc(C)cc2)S1
",2.86992,0.8941677119570001,3.687547915043156
"Cc1ccc(N(C)S(=O)(=O)C2=CC3=C4CCCCC4=N[C@H]3C=C2)cc1
",3.90852,0.798879344682,3.703946289761223
"Cc1ccc2c(c1)=[NH+][C@@H](SCC(=O)Nc1cccc(F)c1)[NH+]=2
",-1.79638,0.661984647429,4.037951702831391
"C(=C1\CC[NH2+]C1)\[C@@H]1CCCO1
",0.0589,0.5455774731390001,5.294086623999805
"CCNC(=O)N[C@@H]1CN([C@@H](C)C(=O)NCc2ccccc2)C[C@@H]1OC
",0.7096,0.689490189724,3.1804782571362398
"Cc1n[nH]c(=S)n1CCNC(=O)CC(C)(C)c1ccccc1
",2.73321,0.8010415929970001,2.4967886787504394
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NC[C@]2(N3CCOCC3)CCSC2)C1
",0.1968,0.6266311066579999,4.943894418544302
"COc1ccc(NC(=O)/C(C#N)=C/c2c[nH]nc2-c2ccc(F)cc2)cc1OC
",3.778680000000001,0.476562163951,2.553852726399276
"COc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)o1
",3.8151,0.606862002568,2.674068677727794
"C[NH+](C)[C@H](C[NH2+]CC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1
",0.563,0.691523937822,3.9331600763267702
"COC[C@@H]1CCCN(C(=O)N[C@H](C)c2cnn(C)c2)C1
",1.5491,0.918443483082,3.097734510717564
"O=C(CNC(=O)OCC(F)(F)F)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.6006,0.8550958570620001,3.0750549168713883
"CCCn1c(CN2CCC(O)(C(=O)OCC)CC2)nc2ccccc21
",2.3363,0.815068039077,2.4058824387768603
"CCc1[nH+]ccn1[C@@H]1CC[C@](NC(C)C)(C(=O)OC)C1
",1.4994,0.8396406527410001,4.785524245982299
"C=C(C)CN1CC[C@H]([NH3+])[C@H](C)C1
",0.5148,0.612091702178,4.330608971788909
"C[C@@H](NC(=O)NC[C@@H](O)COc1ccc(F)cc1)c1ccccc1Cl
",3.2792,0.692043430272,2.6767668196346364
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O
",2.6026,0.860301621336,3.46450840284231
"O=C(Nc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",4.0696,0.632739674832,2.3361013294050754
"O=C([O-])c1occc1Cn1ccc2ccc([N+](=O)[O-])cc21
",1.5543,0.5392573092499999,2.8696300611101364
"CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1cccc(C)c1
",4.94254,0.452525854655,2.2750470407591017
"C[C@@H](c1nc([C@H](C)CN(C)C(=O)OC(C)(C)C)no1)[NH+]1CCSCC1
",1.7327,0.856343241545,4.7685537427115605
"O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1
",4.4764,0.639503390477,3.130601863441892
"CCCc1nc(C(=O)NCCc2ccccn2)n[nH]1
",1.1247,0.8245620804739999,2.4199538386294126
"Nc1ccc(Cl)cc1SC/C(Cl)=C/Cl
",4.3333,0.624783049674,2.922307306339912
"O=C1CC[NH+](Cc2ccc(OCc3ccccc3)c(Br)c2)CCN1
",1.9329,0.8244723480399999,3.6239793913928926
"Cc1cc(-c2cnc(C)nc2C2CCC(CNC(=O)C3CC3)CC2)on1
",3.5484400000000003,0.8668203763179999,2.6427585954927673
"CCCc1noc(CS(=O)(=O)Cc2ccccc2)n1
",2.1371,0.8131030614489999,2.2242976614732366
"N#C[C@@H](C(=O)CCCc1ccc(Cl)cc1)C(=O)NC1CCCCC1
",3.82048,0.739222588496,2.6859424359953508
"Cc1ccc([C@@H](N)c2c(F)cc(Br)cc2F)cc1
",4.0838199999999985,0.8550917470999999,2.585128857978777
"CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1
",2.5153,0.485845814203,2.1102369371702707
"CC(C)c1ccccc1OCC(=O)N1CCC[C@@H](c2nc3ccc(F)cc3cc2C(N)=O)C1
",4.3812,0.579503310333,2.9164523049030877
"C[C@@H]([NH2+]CCn1cc([N+](=O)[O-])cn1)c1ccc(F)cc1N(C)C
",1.321,0.622547177494,3.887135151585501
"CC1(C)CN(C(=O)NCC2CCC(C(=O)[O-])CC2)CCO1
",0.3631,0.833552041392,2.9558306230846885
"C=CCN(C(=O)CCn1ccccc1=O)c1ccccc1
",2.4576,0.763370021438,2.2007490050475536
"Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NNC(=O)CSc1cc(Cl)ccc1Cl
",3.10542,0.487407725223,2.2890743889768466
"Clc1cccc2c1SCC[C@@H]2NCCc1n[nH]c(-c2ccco2)n1
",4.0873,0.690290809915,3.4144728196547725
"O=C(Cc1cccc2ccccc12)NCc1ccccc1CN1CCOCC1
",3.5309,0.7009400466329999,1.9628751998989935
"COc1ccc(Br)c(NC(=O)N[C@@H](C)[C@@H]2CCCO2)c1
",3.1467,0.870950047614,2.926924895332947
"O=C(NCCc1cccs1)[C@H]1CC(=O)N(CCc2ccccc2)C1
",2.498,0.839445628796,2.4789934573269594
"NC(=O)C[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
",2.2695,0.905477345691,2.551838999043836
"COc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c(OC)c1
",3.4730000000000003,0.873187823955,1.9051066204407905
"C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccc(OCc2ccccc2)cc1
",4.3025,0.328998796845,2.3795786481228056
"Cc1c(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c2ccccc2n1C
",4.72532,0.321918364191,2.512873468529772
"CCCc1cc(NC(=O)[C@H](C)NC(=O)c2ccoc2)n(C)n1
",1.7226,0.8567242093899999,2.9465101607668966
"Cc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)C(F)F
",4.18352,0.575899034848,3.1137343253593586
"Cc1cc2nc([C@H]3CCCCN3C(=O)[C@H](C)n3ncc4ccccc4c3=O)[nH]c2cc1C
",4.20444,0.507949083425,3.3019096842647517
"CN(CCCc1[nH+]ccn1C)C(=O)[C@H]1CC(=O)N(Cc2ccncc2)C1
",0.6739,0.7451204024179999,3.819807404457864
"COCc1cc(C(=O)N(c2cc(C)ccc2C)C(C)C)ccc1F
",4.64414,0.763891836829,2.226097419374636
"O=C(CCn1c(=O)oc2ccccc21)Nc1cc(C(F)(F)F)ccc1-n1cccn1
",3.8278,0.519561000185,2.4183037159961103
"COC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccc(Cl)cc1
",1.3426,0.646350820926,2.9647068134163903
"C/C(=N/Nc1nc(SCC(=O)Nc2nc3ccccc3s2)n[nH]1)c1ccc2c(c1)OCO2
",3.71,0.20732304155900005,2.6655627243926627
"C=CCc1ccccc1OCC#CCNC(=O)c1cccs1
",3.2888,0.645314364853,2.5051827321867566
"CCc1c(C(=O)N(C)C[C@H](C)C(=O)NC)cnn1-c1ccccc1
",1.8888,0.885852125741,2.8164869238604258
"C[C@@H]1CN(C2CCN(c3ccc(Cl)cn3)CC2)CCO1
",2.4245,0.8377060278039999,2.755848839785598
"O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@H]1c1nc(-c2ccccn2)no1
",2.7665,0.6854232307979999,2.850094860253014
"COc1ncnc2c1nc([S-])n2[C@H](C)c1sc(C)nc1C
",2.42334,0.690576009181,3.918251465887337
"O=C(c1cnc2ccccc2c1S(=O)(=O)c1cccc(F)c1)N1CCCCC1
",3.8328,0.651465601133,2.2096329292780474
"Cc1cc(C)n(Cc2cccc(NC(=O)[C@H](C)NS(C)(=O)=O)c2)n1
",1.42444,0.832464181558,2.612338005086892
"C#CCOc1cc(F)ccc1NC(=O)C(=O)NCCc1ccncc1C
",1.83852,0.6161584940370001,2.477046560064293
"N#C[C@@H](C(=O)CCCC(=O)c1ccc(F)cc1)c1nc2ccccc2[nH]1
",3.93148,0.632747394818,2.78388682233728
"O=C(Nc1ccncc1)c1ccc(-c2ccccc2Cl)o1
",4.2473,0.754535752684,1.9001089419958528
"COc1ccc(C(=O)N2CCN(C(=O)[C@H]3C=C(C4CC4)N=N3)CC2)cc1OC
",2.1165,0.78142016567,3.2058366136346024
"c1ccc(-c2nc(Cn3ccnc3)nc3ccccc23)cc1
",3.5416,0.564671084348,2.098559021522421
"CO/N=C/c1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2)cc1
",3.1049,0.5726067749379999,2.1571673094845245
"CCc1ccc(C[C@H]2CCCC[C@@H]2Br)nc1
",4.1402,0.730077381499,3.120793624023717
"Cc1ccc(NC(=O)CCOC2CCOCC2)cc1F
",2.65832,0.89893634939,2.091080977577672
"N#Cc1c(Cl)nsc1N1CCC(c2ccc(O)cc2)CC1
",3.75778,0.888470104754,2.676069005047553
"CCC(CC)N1C(=O)CNC(=O)[C@@H]1[C@@H](C)CC
",1.5481,0.799649624994,3.617566780683165
"CCN(CCO)C(=O)Nc1cccc(OCc2cccc(F)c2)c1
",3.2508,0.804822405781,1.9725979623610588
"CN1CCO[C@@H](CNC(=O)C2(C[NH3+])CCCC2)C1
",-0.7645,0.7257785418539999,3.7022506236081063
"FC(F)(F)Oc1ccc(CSc2ccc(Cl)nn2)cc1
",4.3209,0.75316382681,2.2411622239628666
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)c2ccc(-n3cccc3)cc2)cc1
",4.14902,0.564036878468,2.702390900271816
"C[C@H]1Cc2cc(S(=O)(=O)N3CC[NH+](C4CCCC4)CC3)ccc2N1C(=O)C1CCC1
",1.5961,0.793132621039,3.9259519452865086
"Cc1ccc(C(=O)N2CC(OCc3cccc4ccccc34)C2)cn1
",3.58442,0.7150752087960001,2.1040108515612577
"C[C@@H](O)CC(C)(C)CNC(=O)N[C@H]1CCC[C@@H]1CO
",1.2437,0.5940321555020001,3.6285274835532797
"C[NH2+]C[C@H](C)Oc1cccnc1C
",0.35052,0.744014249736,3.9067389747743375
"Cn1c(-c2ccccc2)c(-c2c(Cl)c(=O)c2=O)c2ccccc21
",3.7617,0.51177448395,2.357149950488626
"C[C@H]1N=C(c2cccc(NC(=O)c3cc(=O)[nH]c([O-])n3)c2)CS1
",0.9777,0.884360964027,3.82020166046124
"CCCCn1c(SCC(=O)NC(C)C)nc2c(sc3ncccc32)c1=O
",3.423,0.483893498287,2.465506834036896
"C[C@H](C[NH2+]Cc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1
",2.105,0.655679203789,3.4443733331033566
"Cc1[nH+]n(C)c2c1NC(=O)[C@H]1COC[C@H]1N2C
",-0.44908,0.690128713503,4.977592901796095
"CS(=O)(=O)NCc1ccc(C(=O)N2CCc3ccc(Cl)cc32)o1
",2.1851,0.915061757081,2.3604690998969104
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CC[NH+](C)C1CCCC1
",-1.2941,0.644634760451,5.9087996844829025
"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NCc1cc2ccccc2o1
",3.95512,0.619643410703,2.0625301576422177
"CC[C@@H]([NH2+]CCS(=O)(=O)C(C)(C)C)C1CCCCC1
",2.122,0.817540382737,4.027950204489125
"C[C@@H]([NH2+]C(C)(C)CNC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccccc1
",0.4544,0.580086824867,4.795993163968537
"O=C([O-])CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
",0.7137,0.739798130235,2.298760011907953
"Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)Nc1ccc2c(c1)OCCO2
",4.13402,0.520317561876,2.4271267805254753
"CCC[NH2+][C@@H](c1ccc(CC)cc1)[C@H]1CCO[C@@H]1C
",2.6885,0.8342578096,4.373196111004259
"CS(=O)(=O)c1ccc([C@H](O)CN(Cc2ccccc2)C2CC2)cc1
",2.7881,0.833183746605,2.4772201458623044
"CS(=O)(=O)/N=C(\[O-])c1ccc(Oc2ccc(F)cc2F)cc1
",1.8236,0.638403822074,2.581767972571372
"CC1=CC(C)=NC(=O)[C@@H]1CNC(=O)C1=C(C)O[C@@H](n2cccc2)[C@@H]1C#N
",2.11048,0.900898281305,4.593637554379301
"Cc1csc(N2CCC[NH+](CC(=O)Nc3ccccc3-c3ccccc3)CC2)n1
",2.85222,0.678864955039,3.5487202096351536
"CS(=O)(=O)NCc1ccc(NC(=O)C2(O)Cc3ccccc3C2)cc1
",1.2042,0.755775937553,2.3914413460667525
"CC(=O)N[C@@H](C)C(=O)NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1
",0.7006,0.727277329266,4.173622087201059
"Cc1ocnc1CNC(=O)NNC(=O)COCc1ccccc1
",1.03022,0.6994616366449999,2.5142551575892167
"O=C1[NH+]=c2ccccc2=C[C@H]1CN(Cc1ccccc1)C(=O)c1ccncc1
",0.0613,0.7100078403039999,3.57411042796476
"C[C@@H](Cc1ccsc1)NC(=O)N[C@@](C)(CO)C1CCCCC1
",3.3096,0.738376185121,3.503633680098845
"O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1cccs1
",3.3773,0.5936798574600001,3.0992621540435605
"CC[NH2+][C@@H](Cc1cc(Br)cs1)[C@]1(N(C)C)CCC[C@H](C)C1
",3.5155,0.789306581477,4.734282653517572
"Cc1ccc(-n2nc(C(=O)Oc3cccc(S(C)(=O)=O)c3)c3c2CCC3)cc1
",3.29212,0.490899644972,2.307475899093044
"C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc2c(c1)OCO2
",3.3197,0.659758778526,2.7336019935814004
"CC(=O)Nc1ccc(C(=O)N2CCC(OCc3ccccc3C)CC2)cc1
",3.77482,0.8501144263439999,1.9558590287710889
"CC(C)c1cc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)on1
",4.0689,0.756226981381,2.477634920902828
"O=C(NCc1ccc(Cn2cncn2)cc1)N[C@@H]1C[C@H]2CCCc3cccc1c32
",3.6905,0.682022862421,3.261017249165266
"C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCCCC3)c2)C1=O
",1.6252,0.829531111967,2.7268647188931907
"O=c1ccc2cc(S(=O)(=O)NCCc3ccccc3)ccc2[nH]1
",2.0491,0.755643625943,1.9312670457011047
"CCCCCNC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1
",1.6595799999999998,0.758381940406,3.269546066680128
"COc1cc(C)sc1C(=O)NC[C@@H](C)Cn1cc[nH+]c1
",1.74682,0.888768994804,4.093391393783324
"Cc1ccsc1[C@H](Cc1ccccc1)N[C@@H](C)c1nccs1
",5.14762,0.650563052286,3.137825623337058
"CS(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
",3.3225,0.853479145215,1.6013540233503516
"Cc1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2CO)c(OC[C@@H]2CCOC2)c1
",2.76062,0.6798224061310001,3.3689244113690466
"O=C(Oc1ccc2cc(C(=O)NC[C@H]3CCCO3)c(=O)oc2c1)c1ccccc1
",2.9210000000000003,0.403347864921,2.6201196407922325
"O=C(NCc1ccc(Cl)nc1)Nc1nnc(C2CC2)s1
",2.7856,0.845973293985,2.3179368480230167
"CN1CCO[C@@H](CNc2ncnc3c2CCC3)C1
",0.7078,0.868250415768,3.1024822124410267
"Cc1[nH+]ccn1C[C@@H](C)CNC(=O)C(C)(C)c1cccc(C#N)c1
",2.2124,0.8866726817720001,3.9236883224618246
"COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)NC3CC3)n(-c3ccccc3)c2=O)cc1
",1.46728,0.605554854688,2.4990294347036297
"Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C#N)c1C
",3.84262,0.644028148191,2.740597961838022
"Cc1ccc(SCC[C@@H]2CCC[C@@H]2[NH3+])c(C)c1
",3.19624,0.804442665954,3.7567190883754726
"COc1c(Cl)cccc1NC(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",1.5357,0.797068618198,3.890979150839766
"C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1c1ncccc1C#N
",3.4747800000000004,0.8273440465340001,3.0869668961978567
"COc1cccc(C[NH+]2CCC(Cc3ncncc3C(=O)Nc3ccc(F)cc3)CC2)c1
",2.9142,0.593805898248,3.2821026853239768
"Fc1ccc2nc(-c3ccccc3)cc(Br)c2c1
",4.8034,0.601151903364,1.853900633092504
"NC(=O)c1cccnc1N1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)CC1
",3.2509,0.570970785882,2.4663165712299233
"CC(C)[C@@H](CO)NC(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",2.6252,0.766224843252,3.577170090636727
"COc1ccc(C2=C[C@@H](C(=O)N3CCC[C@@H](C)C3)N=N2)cc1
",3.129,0.8493039922939999,3.4413923472381587
"Cc1nn(C)c(C)c1C[C@@H](C)C(=O)N[C@@H](C(=O)[O-])c1ccccc1Cl
",1.47634,0.850979123302,3.4939155681995047
"C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2OC)C1
",2.4685,0.7060325703620001,3.1670137710522166
"O=C1CCC(c2ccc(Br)cc2)=NN1
",2.0632,0.820903931417,2.2515198164613697
"CCOc1ccc(NC(=O)N2CCN(c3ccc(C)cc3)[C@H](C)C2)cc1
",4.13632,0.864141515157,2.394841707992166
"CCNC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cc(C)c(Cl)cc2OC)C1
",1.02652,0.711594458698,4.001609762778449
"CN(C)C(=O)[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1
",4.3073,0.345203347671,2.523869590240734
"O=C(Cc1ccc(F)cc1)NNC(=O)NCc1ccccc1-n1ccnc1
",2.0845,0.606096713075,2.233254364204885
"COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNc4ccccc4)c(C)c32)cc1
",3.82392,0.4978363289,2.481187160456137
"CCN1CCO[C@H](c2noc(CNCC(F)(F)F)n2)C1
",1.1147,0.889052028191,3.287834525651455
"C#CCNCC(=O)N[C@@H](C)c1nnn[n-]1
",-1.7712,0.465077761633,4.6377823435694285
"COC(=O)c1ccc(/C=N/O[C@H]2CCN(c3ccccc3)C2=O)cc1
",2.6292,0.475850261156,2.8271850763267707
"NC(=O)N[C@@H](CC(=O)NCCc1ccc(F)cc1)c1ccccc1
",2.2841,0.729320066505,2.2929723002487443
"Cc1cc(-c2nc(CC(=O)NC3CCCCC3)no2)c(C)n1C1CC1
",3.48124,0.882803894071,2.553794464779028
"CCCCNC(=O)CSCc1cccc(C)c1
",3.14452,0.744028849449,1.796319466455941
"COCC(=O)Nc1cccc(C(=O)Nc2cccc(OC)c2)c1
",2.5324,0.857376157749,1.6294344475300466
"O=C(NCc1cscn1)c1cccc(N2CCCS2(=O)=O)c1
",1.6130000000000002,0.92718296898,2.4905299505933503
"CC(=O)Oc1ccc(C(=O)NCc2cccnc2)cc1
",1.9369,0.684549894907,1.6962906941768632
"CC(C)C[C@H](C(=O)NCc1ccc([S@](C)=O)cc1)N1CCCCC1=O
",2.4674,0.807616424219,3.2067301641162427
"CC1(C)CCN(C(=O)c2cc(Br)ccc2F)C1
",3.4603,0.76086666528,2.16921206679039
"COC(=O)C1(NC(=O)COc2ccc3oc4ccccc4c3c2)CCCCC1
",3.9569,0.653924636301,2.3444690831242014
"C[NH+](C)CC(C)(C)CNC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
",2.4715,0.7318865945199999,2.7918032706120908
"Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1cccc(F)c1)CO2
",4.0857199999999985,0.596558460847,2.6841937971559684
"CC(=O)c1ccc(Sc2cc3ccccc3[nH]2)c(F)c1
",4.6608,0.6783469426469999,2.4207554715047976
"Cc1cc(=O)c(C(=O)N2CCN([C@@H](C)C(=O)N3CCCCC3)CC2)nn1-c1ccccc1
",1.69972,0.733390669828,2.755481043239218
"CCN1CCO[C@H](c2nc(-c3ccc(C[NH3+])cc3)cs2)C1
",1.9452,0.944381795411,3.3501832613389184
"Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NC4CCCCCC4)C3)s2)cc1
",3.79002,0.6290403022550001,2.8435222539692986
"COc1ccc(OC)c(NC(=O)C(=O)NC[C@](C)(O)C2CC2)c1
",0.9195,0.686918605778,2.690011826523465
"Cc1cnccc1-c1ccc(C[NH2+]C2CC2)cc1C
",2.59124,0.889093024989,3.2122925332681067
"COc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)Nc2ncnn21
",3.319,0.676211242391,2.9307396754110813
"Cc1c(C(=O)N2CC[C@@H](OCCC(C)C)C2)cnn1-c1ccncc1
",2.85292,0.80388238235,2.8703356722097606
"Cc1cc(CN2CCN(C(=O)[C@H]3CCCc4ccccc43)CC2)no1
",2.74732,0.858132531565,2.7221503028810385
"O=C(CSc1ncc[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
",2.1878,0.501623860115,2.3471767844024267
"COc1ccc2c(c1)[C@@H](C(=O)NCCCn1cc(Cl)cn1)CC(=O)N2
",2.1774,0.773602779894,2.9300554988619822
"Cc1ccc(C(=O)NNC(=O)Cc2ccc(F)cc2)c(C)n1
",1.84124,0.855523730977,1.9476002802636805
"COC(=O)[C@@]1([NH2+]CCCN=[N+]=[N-])CCCC1(C)C
",1.3721,0.257866067119,4.650952405859469
"C=CCN(CC=C)C(=O)c1ccc(NC(=O)N2CCC[C@H]3CCC[C@H]32)cc1
",4.2972,0.7310200422740001,3.125509037803508
"CCC[C@H]1[C@@H](C[C@@](C)(O)CC)CCC[NH+]1Cc1ccccc1
",3.2013,0.782372461456,4.717479591478316
"COc1ccc(-n2cccn2)c(C[NH2+][C@@H]2CC(=O)N(c3ccccc3)C2)c1
",1.7498,0.731163182808,3.467019100917068
"COc1ccc([C@@H]([NH3+])c2cscc2C)cc1C
",2.7048400000000004,0.8865407814120001,3.521525790239457
"O=c1cc(CCCN2CCOCC2)nc(N[C@@H]2CCCc3ccccc32)[nH]1
",2.5242,0.818664598487,3.0873824942958423
"CCNC(=O)CNC(=O)/C(C#N)=C\c1cc(C)n(CC(C)C)c1C
",1.92022,0.594824548338,2.5246049193746334
"Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1
",3.84744,0.619525037088,2.2879383158695834
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2cccc(S(=O)(=O)NC)c2)C1
",0.0229,0.6904417201299999,3.927085310524936
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)N1CCC[C@H]1C1CCCC1
",3.3552,0.8813810711229999,3.6126929999434583
"COCCN(C)c1ccc(C[C@H]2CCCN(S(C)(=O)=O)C2)[nH+]n1
",0.1924,0.724161085063,3.9675623150470383
"COC(=O)C[NH+](C(C)C)[C@@H]1CCO[C@]2(CCSC2)C1
",0.5074,0.780613190748,5.616714324642535
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)OCCO2
",1.1669,0.6039579871490001,3.0660957893877203
"Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(F)cc1Cl)C2
",0.5788,0.811815971635,2.6754002802636787
"CCCN(c1ccc([C@H](C)[NH2+]CC)cc1)C1CC1
",2.7097,0.781469797089,3.626051112295889
"CN1CCc2cc([C@H](CNC(=O)NCc3ccc(Cl)cc3)[NH+](C)C)ccc21
",2.0173,0.713349567773,3.425966684579242
"C[C@H]1SCCC[C@@]1(C[NH3+])N1CC[NH+](CC2CC2)CC1
",-0.5069,0.7589026026379999,5.78152965518764
"C[C@H](NC(=O)C1CCC1)c1ccc(-c2ccncc2)cc1
",3.7259,0.9005777666789999,2.234978999043836
"COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2F)ccc1Cl
",5.44252,0.527953279593,2.787484412719655
"CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccn2C)[NH+](C)C)cc1
",-0.109,0.726785925047,3.4978688241192817
"CN(C)c1nccc(N2CCN(Cc3ccon3)CC2)n1
",0.8528,0.839229310944,2.5949883871408708
"O=[S@@](CCc1ccccc1)Cc1cc(Cl)ccc1Cl
",4.4848,0.76037973441,2.5674109888028505
"COc1ccc2cc(CN(C)C(=O)[C@@]3(C)CC3(Cl)Cl)ccc2c1
",4.3907,0.731593333678,2.7888956974912062
"CCCOC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1
",3.44932,0.7939794750779999,2.37463523595088
"C[C@H](Cn1cc[nH+]c1)NC(=O)Cc1c[nH]c2cc(F)ccc12
",1.67,0.7456416755419999,3.759646208325896
"CCC(CC)N(C)C(=O)N[C@@H](C)CC(=O)NC(C)C
",2.1196,0.747662566081,2.9148301934077696
"CNS(=O)(=O)c1cc(C(=O)NC[C@]2([NH+](C)C)CCC[C@H](C)C2)c(C)o1
",0.31932,0.68586185723,4.38534128576552
"COC(=O)C[NH+](C1CCCC1)C1C[C@H](C)O[C@H](C)C1
",0.9429,0.7844316174349999,4.944139776814158
"Cc1nc2cc(NC(=O)[C@@H]3CC(=O)N(C)[C@@H]3c3cccnc3)ccc2o1
",2.68932,0.781127530227,3.2272846987012818
"Cc1cc(C(=O)Nc2cc(Br)ccc2N2CCOCC2)[nH]n1
",2.56952,0.875373695692,2.4204376429010424
"Cc1nc2cc(NC(=O)C(=O)NC[C@H]3Cc4ccccc4O3)ccc2o1
",2.19462,0.7078354747300001,2.780257483459941
"CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.1669,0.400105907142,3.0667457018039133
"O=S(=O)(NCc1[nH+]ccc2ccccc12)c1cccnc1
",1.5274,0.801296508081,3.073795196724729
"C[C@@H](CO)[C@@H](C)NC(=O)Nc1cnn(CC(=O)NC2CCCC2)c1
",1.0803,0.6048016269609999,3.1893054023733853
"CC[NH+]1CCC(N2CCN[C@@H](C(=O)NCc3ccccn3)C2)CC1
",-0.9612,0.682256523021,4.017267523261025
"O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)NCCCn2cccn2)CC1
",2.3819,0.740925045482,2.3335377961575485
"C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](C(F)(F)F)C1
",3.12648,0.846073894405,2.976956015772487
"Cc1cc(F)cc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1
",4.5449199999999985,0.70119752459,2.3403185438689498
"CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2
",4.1463,0.494173644028,3.123839824819504
"C[C@@]1(NC(=O)CCCNC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)CCS(=O)(=O)C1
",-2.1914,0.486419426128,4.337009344702971
"COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1
",4.45854,0.63874825645,1.9452941011968448
"C[C@H](C(=O)NC1CC1)N1CCc2cc(Br)sc2C1
",2.5358,0.922693457546,2.99198588152666
"CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2nc3c(s2)CCCC3)C1
",3.9894,0.854260148642,3.5738664005331486
"C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccnc1
",4.06888,0.426649223495,2.6084809292899163
"Cc1cccc(C(=O)N2CCC(OCc3ccccc3C)CC2)c1
",4.12484,0.8144730936419999,1.9048441752274776
"COc1ccc(N2C[C@H](C(=O)NCCC(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1
",1.4913,0.563969144456,3.0659569905978143
"Cc1ccc(S(=O)(=O)NCC2CC2)cc1
",1.68332,0.853991651813,1.6758171713367511
"O=C(N[C@@H]1CCOc2ccccc21)c1nc[nH]n1
",1.0583,0.838552804135,3.283885115198647
"O=C(CNc1cccc(C#Cc2ccccc2)c1)NCc1cccs1
",3.8762,0.6663628811119999,2.150773273598679
"C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC(C)(C)C1
",1.537,0.8435937672930001,2.861028925482396
"Cc1ccc(C(=O)N2CCC[C@H](CCO)C2)c(F)c1
",2.36872,0.911834415256,2.451387428086836
"N#Cc1ccc2nc(N3CCC[C@H](c4nncn4C4CC4)C3)ccc2c1
",3.4168800000000004,0.713149505601,3.1084319530955695
"O=C(Nc1ccc(N2CCCC2=O)cc1)Nc1cccs1
",3.5189,0.889936568659,2.1192481601547435
"COc1ccc([C@@H]2NC(=O)C3=NN=C(c4ccc(C)cc4)[C@H]32)cc1
",2.64962,0.941727560747,3.2639217653744335
"CC[C@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(OC)c3)CC2)C1=O
",2.891,0.6565406678710001,3.3313509738588145
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)N[C@@H](C)CCc2ccc(O)cc2)C1
",3.3341,0.732993435579,3.1948383436328136
"CC(C)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccccc1
",5.3827,0.5362625181740001,2.292163157406625
"CCc1cc(C[C@H](C[NH+](C)C)NC)n(C)n1
",-0.7425,0.69852144383,4.287462279720284
"O=C(CCCCO)N[C@@H]1CCSc2ccc(Cl)cc21
",3.1557,0.809841904753,2.731487911879773
"C[C@H](NS(=O)(=O)C[C@@H](C)CCl)C(=O)N(C)C
",0.2574,0.7211333795,3.535500981883249
"Cc1cc(C)n(CCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)n1
",-1.49446,0.691557299454,3.4172537577517414
"COc1ccc(OCC#CCN2CCN(c3ccccc3)CC2)cc1
",2.8996,0.777601663653,2.039523169648577
"Cc1n[nH]c(C)c1CCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2
",2.60774,0.88138558802,2.771049449570011
"COc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2ccc(C)cc2)c1N
",3.52972,0.458459714021,2.1925493168145618
"C/C(=N\Nc1nc(SCC(N)=O)n[nH]1)c1cccnc1
",0.6132,0.414641264656,2.689217819682936
"CNC(=O)O/N=C(/N)Cc1csc2ccccc12
",2.072,0.386690238322,2.6053792268968934
"CC1(C)CC[NH+](C[C@](CO)(NC2CC2)c2ccccc2)C1
",0.941,0.739693299014,4.412343975728495
"CC(C)NC(=O)[C@H](Cl)c1cccc(C2CC2)c1
",3.3685,0.8015712633300001,2.653107445402055
"CC[C@@H](CCCl)CNS(=O)(=O)c1ccccc1C
",2.92842,0.777698691993,2.672794792044712
"COC(=O)c1cccc(CCNC(=O)Nc2ccc3nn(C(C)C)cc3c2)c1
",3.768,0.618835425699,2.3167633382361785
"SC[C@@H](COCc1ccc(Cl)cc1)c1ccccc1
",4.5702,0.7336058672720001,2.464466699758562
"CCC(=O)N1CSC[C@H]1C(=O)N(C)CCCOC
",0.7928,0.6830981914990001,3.0709056240698294
"CC[NH2+]Cc1cccnc1N1CCC(C)(C)C1
",1.4012,0.8629477196269999,3.4773146587636337
"C[C@@H](Oc1ccccc1NC(=O)CCC(F)(F)F)c1ccccc1
",5.1076,0.7639336010619999,2.4186488485029467
"CN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)Nc3ccccc3Br)CC1)n2C
",3.3873,0.585976751533,2.3450894347036293
"O=CN[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
",3.5685,0.322378642039,2.97264761347812
"COc1ccccc1NC(=O)[C@H]1CC(=O)OC12CCCCC2
",2.8997,0.8648501735840001,3.1763602682562446
"COc1ccccc1NC(=O)[C@@H]1C=C(c2cccnc2)N=N1
",2.9042,0.93370764227,3.1236540723368846
"NC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
",1.6235,0.8820133310680001,2.1392771952727685
"CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
",1.5407,0.673382204205,2.0792716797970137
"CCN(CC)c1ccc(C[NH2+]Cc2cccnc2)cn1
",1.5864,0.838944069041,3.2177961667442228
"C[C@@H](O)[C@H](C)C[C@@H]1CCCN(S(C)(=O)=O)C1
",1.065,0.821351450201,3.4636139578463894
"C[C@@H](CCl)CS(=O)(=O)NC[C@@H]1CN(C)CCO1
",0.1113,0.722422684449,3.666049857606243
"CS[C@@H](C)C(=O)NC[C@H]1CC(=O)N(CCc2ccccc2)C1
",1.9453,0.839950972845,2.965842364962368
"CC(C)(C)OC(=O)N1CCc2nc(NC(=O)C3=CC(C(=O)N4CCCC4)=NC3)sc2C1
",2.3782,0.769736243858,3.07002041447773
"Cc1cc(C)n([C@H](C)CC(=O)Nc2ccc(F)cc2)n1
",3.22884,0.916291527329,2.4929858593177894
"Nc1ccccc1CNC(=S)Nc1ccc(Cl)cc1
",3.4088,0.587039835001,1.7854438153193897
"Cc1nc(N2CCN(c3ccccc3)CC2)nc(NCc2ccco2)c1[N+](=O)[O-]
",3.22492,0.494552143059,2.4075759105322145
"COCc1ccc(-c2ccc(OC3CCN(c4ncnc5nc[nH]c45)CC3)cc2)cc1
",4.2141,0.488078997978,2.454484472833167
"O=C(c1noc2ncnc(N3CCCC3)c12)N1CC[C@H](c2ccccc2)C1
",2.8477,0.7071011368610001,2.899760186603533
"NS(=O)(=O)c1ccc(CCNC(=O)N[C@H]2CC(=O)N(c3cccc(F)c3)C2)cc1
",1.1203,0.656638976339,2.655831240303833
"COc1ccccc1[C@]1(CC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)CC(=O)N(C2CCCC2)C1=O
",4.4518,0.575509390928,4.489262655776408
"Cc1sc2ncnc(NC[C@@H](C)Cn3cccn3)c2c1C
",3.25284,0.772958273477,3.0443374605822973
"CCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
",3.6983,0.462654747659,2.4728964233764827
"O=C(NCc1ccccn1)[C@@H]1CCC[NH+](C2CC[NH+](C3CCCCC3)CC2)C1
",0.3727,0.700187818231,4.949826965006663
"Cc1ccccc1N1C(N)=[NH+]C[C@]12CCC[C@@H](C1CC1)C2
",1.54932,0.8731708311759999,4.4885207363479855
"CCC1(CC)C[C@H]1C(=O)N1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1
",0.9574,0.750708664894,4.224509234331223
"CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
",2.3402,0.922107486973,1.8538104639334956
"CC(C)(C)[NH2+][C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
",2.3828,0.369677492964,3.645916306648624
"CCOc1ccc(F)c(C(=O)Nc2ccc(CC#N)cc2)c1F
",3.681880000000001,0.8900037040979999,2.1031469845122945
"COc1ccccc1C(=O)NCCC(=O)NCC1CCCCC1
",2.5116,0.810462524199,1.8150138988479598
"C[C@@H]1C[C@H]1C(=O)N(C)Cc1ccccc1Br
",3.0635,0.824210917803,2.7660090319726933
"CC[C@@H](Nc1cc(C)c([N+](=O)[O-])cn1)c1nccs1
",3.3179199999999995,0.6579703676850001,3.132262899784949
"O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(-c2cnco2)cc1
",4.4476,0.722462094779,2.9154426105733453
"Cc1cc(C(=O)C[NH+]2CCC[C@H]2c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
",3.55616,0.423403591402,4.2105874451117815
"Cc1nnnn1CCC[NH+]1CCC[C@@]2(CCC(=O)N(Cc3ccccn3)C2)C1
",0.25432,0.7910168264149999,4.862803084593487
"C[C@H](NC(=O)NNC(=O)CSc1ccc(Cl)cc1)c1cnn(C)c1
",2.2572,0.55961642737,2.776828182601685
"COc1ncccc1CNC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1
",3.0132,0.748736313586,2.7387032081562985
"COc1cc([C@H]2c3c(cc(O)c(O)c3OC)C[C@H](CO)[C@@H]2CO)cc(OC)c1OC
",2.0372,0.505252467844,3.727157285271092
"O=C(C[NH+]1CCc2sccc2C1)N[C@@H]1CCC[C@H]1Oc1ccccc1
",1.8054,0.863033246944,4.29278710774509
"CCC1CCC([NH+]2CCCN(C(C)C)CC2)CC1
",1.9542,0.81224775228,4.319908542160142
"CCOc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)SC1=S
",2.6198,0.507422722159,2.5577565222673364
"Cc1noc(CN2CCC[NH+](Cc3nc(C)no3)CC2)n1
",-0.63976,0.836420403989,4.24535753624434
"O=C(Cc1ccc(F)cc1)N1CCS[C@@H]1c1cccc(F)c1
",3.7815,0.832278718588,2.56471214239183
"C[NH2+][C@H](c1ccn(Cc2cnc(C)s2)c1)C(C)C
",2.19162,0.885039975037,4.214371419988194
"C[NH2+]C[C@H](C)C(=O)N1CC[C@H](C)[C@H]2CCCC[C@@H]21
",1.2429,0.816722349582,4.4549372781494805
"C#CCN(CC(=O)[O-])c1[nH+]nc(C)c2ccccc12
",-0.45318,0.720229877089,4.05225387821247
"CCc1nnc([C@@H](C)[NH+]2CCCN(CC(F)(F)F)CC2)o1
",0.8459,0.909703939373,4.629418408134193
"Cc1cccnc1[C@@H](NC(=O)Cc1c(F)cccc1F)C(C)C
",3.72422,0.8867131356219999,2.7432736131239626
"C[NH+]1CCC[C@H](NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)C1
",-1.9664,0.600083320382,5.321292351431339
"O=C([O-])CCCC1=NS(=O)(=O)c2ccccc2N1
",0.1195,0.857056382757,3.1178917336842233
"O=c1c(Cl)c(Cl)c([O-])nn1-c1ccccc1
",1.6129,0.785102296811,2.6671194543693115
"CS(=O)(=O)N1CCc2cc(C(=O)N[C@@H](CCc3ccccc3)c3ccccc3)ccc21
",4.1126,0.5855220164639999,2.565010923182085
"CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cnccn3)ccc21
",2.8905,0.905144459459,2.455334652793482
"CN(Cc1nc(C(F)(F)F)cs1)Cc1cc(O)ccc1Br
",4.262,0.825040688314,2.6217424058572725
"O=C1CN(C(=O)c2cnc(C3CC3)[nH]c2=O)CCN1Cc1cccc(F)c1
",1.271,0.888420112409,2.45312717641292
"C[C@@H](NC(=O)NCc1nccc2ccccc12)C(C)(C)C[NH+](C)C
",1.5932,0.7604446960789999,3.6944044063779087
"CCCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2CN(CC)C(C)=O)C1
",2.8251,0.7484390749969999,2.6575100238660454
"COc1ccc(O[C@H](C)CNC(=O)c2cccc(-c3nnc(C)o3)c2)cc1
",3.2509200000000003,0.6786243919689999,2.5536911706195173
"C[C@H]1CCCN(c2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])C1
",4.4257,0.434328822877,2.882645377171821
"C[C@@H](NS(=O)(=O)C1CCOCC1)c1ccc(-c2ccc(F)cc2)cc1
",3.6521,0.858749691279,2.6180802009204864
"COc1ccccc1[C@@H](O)[C@H](C)C#N
",1.88828,0.798210248786,3.008390582105598
"CCC[C@H](NC(=O)N[C@@H](c1ccccn1)C(C)C)c1nnc2ccccn12
",3.662,0.650325768186,3.31337796887244
"C[C@@H]1Cc2cc(C(=O)N3CC[C@@H](c4nn(CC[NH3+])c5nccnc45)C3)ccc2O1
",1.0213,0.723175798666,3.8380020434407585
"CC1(C)CC(NC(=O)NCCCCOc2ccc(F)cc2)CC(C)(C)[NH2+]1
",2.5669,0.648034755612,3.0013621817713525
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCNC(=O)c1cccs1
",2.5565,0.807141780279,2.762567637306097
"Cc1cccc(C2=CC[NH+](CC(=O)N3CCCC3)CC2)c1
",1.28942,0.899355827604,3.7821265148067615
"CC(C)(C)C(=O)N1CCC(C(=O)OC[C@@H](C#N)Cc2cccs2)CC1
",3.25828,0.741648480864,3.1914553104404817
"C[C@H]1CC(C(=O)Nc2nc3c(C(F)(F)F)cccc3s2)C[C@H](C)O1
",4.4572,0.825151140937,3.325891604231228
"N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
",2.3055,0.722204992699,2.487364315240292
"C[C@H]([NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1)c1cccnc1Cl
",0.6409,0.825035634713,4.089676973255027
"CC(=O)N1CCN(c2nccnc2[C@@H]2CCC[NH+]2C)CC1
",-0.5053,0.828953055107,4.21139228081324
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
",3.2996,0.453750225844,2.9181239971074824
"COc1ccccc1N1CCN(/N=C/C=C/c2ccco2)CC1
",3.1094,0.78552437729,2.499130949444421
"Fc1ccc(-c2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1
",3.1813,0.724525088076,2.141994063619469
"O=C(Nc1cccc(F)c1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
",2.0257,0.899927612,3.092162233601858
"CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NNC(=O)Cc1nc2ccccc2n1C
",1.9843,0.633249836544,2.738037543217988
"CC[C@@H]1CCC[C@@](C[NH3+])([C@H](O)[C@@H]2CCCOC2)C1
",1.6024,0.809584607419,4.5969168799594335
"Cn1cccc1-c1cc(C(=O)NCc2ccccc2OC(F)(F)F)[nH]n1
",3.2438,0.718417729818,2.489828646471036
"COc1cc(OC)cc(C(=O)NN/C(C)=C\C(=O)Nc2cccc(C)c2C)c1
",3.09754,0.498726186296,2.2648333188884373
"Cc1ccccc1COC1CCN(C(=O)Cc2cn3ccccc3n2)CC1
",3.39302,0.6842532491910001,2.3492616969889446
"Cc1ccc(Cl)cc1NC(=O)CCCCl
",3.60592,0.787223550939,1.7187875278095444
"Cc1coc2cc3c(cc12)[C@@H](C)[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)O3
",3.11882,0.30983537003600004,4.066113211621054
"Cc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C[NH+]3CCCCC3)cc2)CC1
",1.3403200000000002,0.8794545804709999,3.9178452557320815
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
",2.62758,0.897573159552,2.7340146349553005
"C[C@@H](C(=O)Nc1cccc(F)c1)[S@@](=O)Cc1noc(Cc2ccccc2)n1
",3.0754,0.6653196415179999,3.188911835006305
"O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1cc2ccccc2o1
",4.6632,0.27787781252300003,2.465451708851542
"CSCc1ccc(NC(=O)N(CCO)[C@H]2CCc3ccccc32)cc1
",4.0633,0.7903259082490001,2.7474293070960005
"COCc1ccc(C[NH+]2CCN([C@@H](C)c3cccnc3)CC2)o1
",1.2827,0.881871309181,4.043005415649794
"O=C(NCc1ccco1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
",1.8333,0.752440666489,2.2002310619159093
"C[C@@H]1CCC[NH+](CCNC(=O)c2cccc(C(F)(F)F)c2F)C1
",1.8891,0.815943915228,4.230929642146114
"O=C(NCc1nc(-c2cccs2)n[nH]1)NC1(c2ccccc2)CCCC1
",3.8019,0.621792017407,2.618684634318805
"CCn1c(SCC(=O)N(C)[C@@H]2CCCC[C@@H]2C)nnc1C1CC1
",3.3046,0.73492464684,3.2083353083549047
"Nc1ccc(S[C@H]2CCC[C@@H]2O)cc1Cl
",2.9277,0.7786153953910001,3.2856570539102634
"CC(C)NC(=O)N1CCN(Cc2nc3cc(C(=O)N(C)C)ccc3n2C)CC1
",1.5107,0.8727822433560001,2.3243861660412843
"Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nn1C
",4.41112,0.714096858944,2.2326864075892185
"CC[C@H]1CCCCN1C(=O)Nc1ccc(C(N)=O)c(F)c1
",2.721,0.894387163294,2.51678913166983
"Cc1cc([C@@H](F)C(=O)[O-])ccc1F
",0.8946200000000001,0.696578405214,3.267939653507371
"COc1ccc(CCN2C(=O)c3[nH]c4ccccc4c3C[C@H]2c2ccccc2)cc1OC
",5.1674,0.445166063821,2.7827134485510285
"CC(C)Cc1noc(C[NH+](C)CC[C@@H]2CCCC[NH+]2C)n1
",-0.2599,0.753678179991,5.582906867877144
"O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1
",4.0618,0.701026957588,1.950257500706746
"COc1ccccc1C(=O)N/N=C/c1ccc(Cl)cc1Cl
",3.7659,0.667503444978,1.8694848199106568
"[NH3+]CCCOC1CCN(C(=O)c2cccc(F)c2F)CC1
",1.218,0.8411900944580001,2.7508863844478157
"Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc(C(C)C)n1
",3.72232,0.659038262816,2.2389675645371088
"CC1(NC(=O)Nc2ccc(Cl)c(Cl)c2)CCOCC1
",3.684,0.8513385898199999,2.3631798578931686
"COc1ccccc1CC(=O)N(C)Cc1ccc(Br)s1
",3.7203,0.795954188459,2.060781454732096
"COc1ccccc1CC1CCN(C(=O)c2c(C)nn(C)c2C)CC1
",3.1404400000000003,0.8466206677410001,2.1751901372755444
"O=C(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
",3.6131,0.34405636378700005,2.079746681081078
"CN(C)C(=O)C[C@H]1c2ccccc2CCN1C1CC[NH+](CCS(=O)(=O)c2ccccc2)CC1
",1.5853,0.6736463988529999,3.8820498446317178
"CC(C)CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1
",3.6372,0.625143524408,2.089554551606259
"Cc1[nH]ncc1C(=O)NCCCOC1CCCC1
",1.79722,0.7628685251639999,2.282242053210849
"Cc1cc(C[C@@H](C)N[C@@H]2CCCOc3ccc(C(C)C)cc32)n[nH]1
",4.27602,0.826535916886,3.381542776588283
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Nc1cccc2c1OCCO2
",3.1135200000000003,0.621381315297,2.7315481557465606
"CCN(C(=O)CSc1nc(-c2cccs2)n[nH]1)C1CCCCC1
",3.8065,0.7803467134759999,2.6378272586225133
"CCOc1cccc(CC[NH2+]C2CC[NH+](C3CCCCC3)CC2)c1
",1.5712,0.787094257246,4.085950247110278
"COc1cccc(C(=O)Nc2ncnc3oc(C)c(C)c23)c1F
",3.23964,0.789844619418,2.466971984512295
"CNC(=O)c1cc(NC(=O)C(C)(C)c2cccc(C#N)c2)ccc1F
",2.97328,0.88949913965,2.2735491999775466
"C[NH2+]Cc1cccn1C[C@H]1Cc2ccccc2S1
",1.8983,0.89503974155,4.027083954095598
"Cc1ccc(OCCN(C)C(=O)c2nn(C)c(=O)c3ccccc23)cc1
",2.39292,0.708269982827,2.0663317023192977
"COc1ccc(/C=N/NC(=O)c2nonc2C)c(OC)c1
",1.1591200000000002,0.6632440853329999,2.35765326841131
"O=C(NCc1cccc(F)c1)c1cc([C@@H]2CCCN(Cc3ccccc3)C2)no1
",4.1233,0.6583511874019999,2.6708479924405832
"O=C1OC(c2ccc(Cl)c(Cl)c2)=N/C1=C\c1ccccc1F
",4.477,0.573182950845,2.2275092132661616
"C[C@@H]1CCN(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)C[C@H]1O
",0.1939,0.673135003025,4.082736457537038
"Cc1nc(C#N)c(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)o1
",3.4037,0.313808321539,2.751056573192248
"O=C(CCC(=O)c1ccccc1)OCC#Cc1ccccc1
",3.2444,0.474797697047,1.9947529244944489
"CCN1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2ccc(OC)cc2OC)C3=O)CC1
",1.114,0.709846605235,3.806284472833166
"O=c1[nH]cc(-c2ccc(Cl)cc2)cc1CN(Cc1cccnc1)C[C@@H]1CCCO1
",4.2715,0.60683980109,2.8705698023953343
"CS(=O)(=O)[C@@H]1CCCC[C@H]1[NH2+]CC1(O)CCSCC1
",0.1637,0.796154838229,4.744995934819959
"O=C([O-])c1ccc(NCn2c(=S)sc3cc([N+](=O)[O-])ccc32)cc1
",2.77359,0.42405342654,2.8663609325778485
"Cc1ccc(C(=O)Nc2ccccc2N2CCc3ccccc32)cc1[N-]S(C)(=O)=O
",4.90632,0.608782921768,2.805315118711041
"CNC(=O)COc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1
",3.3705,0.8495777973399999,1.8158198210507572
"COC(=O)c1ccc(COc2ccc(F)cc2Cl)cc1
",3.8447,0.778360970621,1.5960526085782512
"Cc1ccc(CNC(=O)Nc2ccccc2N2CCCC2=O)c(N(C)C)c1
",3.50952,0.8317112472370001,2.2325324395708144
"Cc1noc(CC2CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)n1
",3.17642,0.831454062726,2.444606326210492
"C[C@@H](Nc1ccc(C(=O)N(C)C)nn1)c1cccc(N)c1
",1.9337,0.843420383883,2.7730145958608112
"COc1ccc(C(C)=O)cc1CC(=O)NCc1ccc(C)cc1
",3.0651200000000003,0.824381206513,1.7444364075892178
"COc1ccc(F)cc1NC(=O)N[C@H]1CCC[C@H](C(N)=O)C1
",1.9999,0.7978617889540001,2.7623283227380675
"C[C@@H]1C[NH+](C)CCN1Cc1ncc(Cl)n1C
",-0.2077,0.803914676336,4.854397485379754
"CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
",4.1705,0.385794356583,3.8770960458957617
"Nc1ccc2oc(=O)n(CC(F)(F)F)c2c1
",1.739,0.767312473451,2.5494064359923385
"Cc1ccc([C@H](C)NC(=O)c2cn(C3C[NH2+]C3)nn2)o1
",-0.21138,0.8349846357009999,3.847308152025081
"CN(CC(=O)N1CCC[C@H]1c1ccccc1Cl)C(=O)OC(C)(C)C
",3.8704,0.8025955017470001,2.6493136263886665
"C[C@@H]1C[NH+]2CCC[C@H]2CN1Cc1c[nH]nc1-c1ccc(Cl)cc1
",1.9815,0.906826370459,4.816028119175352
"Cc1ccc([C@@H]2C[C@@H]2c2nc(CC(=O)NC3CCCC3)no2)s1
",3.31192,0.896345903725,3.4667990533319437
"[NH3+][C@@H]1CCCC[C@@H]1Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
",4.3564,0.666470568947,3.4110558421524244
"CN(CC[C@H]1CCCC[NH+]1C)CC(=O)N1CC(=O)Nc2ccccc21
",0.3608,0.828325595679,4.177999192332362
"O=C(Cl)CCCc1ccc(F)cc1F
",3.0529,0.702100141674,2.046661962210356
"CC(=O)c1ccc(C(=O)Nc2ccc(O[C@@H]3CCCC[C@H]3O)cc2)cc1
",3.8238,0.7765261775679999,2.617546860863444
"COc1cccc(OCC(=O)N/N=C/c2ccccc2C(=O)[O-])c1
",0.5878,0.603601528208,2.3357642519538206
"CCc1ccc(Oc2ncnc3nc(SC)sc23)c([N+](=O)[O-])c1
",4.0711,0.375324384366,2.7857970510803423
"CCC1(CO)CC[NH+](Cc2cnn3c2NCCC3)CC1
",0.2661,0.758945904404,4.499152665417963
"O=C(Nc1ccccc1O)c1cc(-n2ccnc2)ccn1
",2.2252,0.7227472191519999,2.1846723720084618
"Cn1nc(C(=O)Nc2ccc(N3CCCCC3)cc2)c2ccccc2c1=O
",3.1761,0.765908562563,1.974897559471156
"C[C@@H]1CC(C(=O)Nc2cncnc2N(C)C)C[C@@H](C)O1
",1.6847,0.91827401862,3.423206204024257
"COC(=O)CC[NH+](Cc1cccc(Br)c1)C1CCOCC1
",1.5761,0.793323991866,3.939066691351528
"CC1CC[NH+](CCNC(=O)C(=O)Nc2cc(F)cc(F)c2)CC1
",0.3343,0.714568220939,3.4956503498969114
"COC1CC[NH+](CCNC(=O)N[C@H](c2nnc3ccccn23)C(C)C)CC1
",0.4193,0.668815502955,4.135155706084055
"Cc1c(C(=O)N(C)Cc2nc3c(s2)CCCC3)oc2c1C(=O)CCC2
",3.71452,0.8152560454629999,2.826932276263316
"Cc1nc([C@@H]2CCCN(C(=O)c3c(C)noc3C)C2)cc(=O)[nH]1
",1.7029599999999998,0.917369641367,3.1908536612008844
"Fc1ccc(-c2nc(COc3ccccc3)co2)cc1
",4.0597,0.689845440783,1.813608624596132
"CC[C@H]1CC(=O)N(CCC(=O)Nc2cccc(N)c2)C1
",1.8559,0.810543876366,2.640420514662445
"Cc1cc(C[NH+]2CCN(Cc3cccc(F)c3Cl)CC2)no1
",1.67622,0.936354514165,3.6039541264175265
"C=CC[NH2+][C@]1(C(=O)[O-])CCCCC1(C)C
",-0.1753,0.67730676971,4.925339266646352
"CCOc1ccccc1OCCN(C)CC#N
",1.91948,0.6801068373379999,2.0630425433790176
"COCN(c1ccccc1)c1ccccc1
",3.4286,0.7064679555589999,1.950611323138839
"COc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c1
",4.78002,0.576116818065,3.0996311755953325
"C/C([O-])=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
",1.88006,0.616737495646,2.6111124326074715
"Cc1cc(C(=O)OCc2cc[nH+]c(N(C)C)c2)nn1-c1ccccc1
",2.41782,0.670992699458,3.119887639210228
"O=C(Cc1csc(N2CCCC2=O)n1)NC12CC3CC(CC(C3)C1)C2
",2.8974,0.891667373208,3.782248270631362
"Cc1cc(C)c(O)c(C(=O)Nc2ccc(F)cc2[N-]S(C)(=O)=O)c1
",3.36524,0.865499997069,3.0023902559130957
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC[C@@H]1CCCO1
",1.71072,0.7881963876270001,2.6489351515854995
"CC[C@@H](NC(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C)c1ccncc1
",3.2314,0.829014049616,3.1257627652293465
"C[C@H](CNC(=O)c1ccc(NC=O)cc1)Cc1cccs1
",2.925,0.765854082863,2.651492075966914
"Nc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1
",4.3426,0.388689897363,2.4399542902247937
"Cc1ccc(C)c(NC(=O)NCCCC[NH+]2CCCC[C@H]2C)c1
",2.66244,0.691261178585,3.914409439272065
"COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc([N+](=O)[O-])cc3)c([O-])nc12
",1.7504,0.328464167231,2.894654477476685
"CC[NH+](CC)c1ccc(NC(=O)c2ccc(C(N)=O)cn2)cc1
",0.989,0.753274563767,3.149918378743065
"O=C(/C=C/C1CC1)Nc1cccc(-c2cn3c([nH+]2)CCCC3)c1
",3.2102,0.8531724239309999,3.479619681125384
"C[C@H]1CCc2c(sc3nc(S[C@H](C)c4nc(N)nc(N(C)C)n4)n(-c4ccccc4)c(=O)c23)C1
",4.2585,0.311787797238,3.514352348957935
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)/C=C/c2ccc(Br)s2)C1
",1.7056,0.807729341383,4.349014222192961
"COc1cc(NC(=O)CCN2[C@@H](C)COC[C@@H]2C)c(OC)cc1Cl
",2.795,0.843634190919,3.104858737098363
"Nc1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCC(C(=O)[O-])CC1
",1.8359,0.780850737534,2.956547604602722
"O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2cscn2)cc1
",4.2639,0.54346563478,2.12729094511635
"Cc1cc(Cl)ccc1NC(=O)c1cc(C(N)=O)cn1C
",2.33812,0.911378682631,2.070208103083747
"COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCC4=c5cc(OC)ccc5=[NH+][C@@H]4[C@@]3(C)C2=O)cc1
",-0.9316,0.5494580977310001,4.324403093168076
"Cc1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C
",3.28664,0.7320117566230001,3.291805462244177
"COCCS(=O)(=O)Cc1ccc(C(=O)[O-])cn1
",-0.9937,0.6821398256300001,2.9084070500679804
"CCc1nn(C)cc1CNC(=O)Cc1ccc(C)o1
",1.74282,0.898279526338,2.554382180099264
"CCN(Cc1ccc(Cl)s1)C(=O)NNC(=O)c1ccc(C#N)cc1
",3.14968,0.807838561723,2.3593354446329577
"COc1cccc(/C=C2\SC(=S)N=C2[O-])c1OCc1ccc(Cl)cc1Cl
",4.7124,0.6209704805039999,2.8882943998956936
"C[C@@H]1CCCC[C@@H]1[NH+](C)Cc1cccc(NN)n1
",0.9606,0.558175948474,4.517005278237871
"C[C@@H]1CCCN(C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)[C@@H]1CO
",2.3076,0.861844854377,3.244534896323752
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@H](Oc2cccc(CO)c2)C1
",-0.4293,0.77330523238,4.296988965163373
"CC[C@@H](C)c1nc2cc(Cl)ccc2n1C[C@H]1CCCO1
",4.3822,0.800431065577,2.990860204760363
"C[C@H]1CC[C@@H](C)CN1C(=O)[C@@H](C)Sc1ccccn1
",3.2092,0.783984999742,3.274810092620129
"C[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1ccco1)c1ccsc1
",2.752,0.910666778568,3.123735636152108
"Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1
",3.1907,0.660112105976,2.1610761985088183
"CC1(C)CCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1NN
",2.1889,0.448704403301,2.9934924403393826
"C[C@@H](O[C@H]1CCC[C@@H]1C[NH3+])c1ccccc1
",2.1748,0.8319323848000001,3.7190221757154776
"C[C@@H]1CCC[C@@](CNC(=O)[C@@H]2CC[C@H](C[NH3+])O2)([NH+](C)C)C1
",-1.0145,0.639354680257,5.363850098584429
"C[C@H](CSc1ccc(F)cc1F)C(N)=[NH2+]
",0.8093,0.464917803084,3.4776511897232747
"Cc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1
",3.76732,0.384264091297,3.3557023607690097
"COc1ccc(C)cc1-n1c(SCC#N)nc2cc(Cl)ccc2c1=O
",3.9718,0.494628933923,2.285985082330489
"COc1cccc(NC(=O)CNc2ccccc2N2CCCCC2)c1
",3.7361,0.817619000964,1.8258263678942408
"CC1(C)CCC(c2noc([C@@H]3CC[C@H](C[NH3+])O3)n2)CC1
",2.2154,0.923218060805,4.234927411238095
"[N-]=[N+]=NC[C@@H]1CC(F)(F)C(=O)O1
",1.2475,0.278449395233,4.287044632327196
"CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3C=CCC3)CC2)o1
",1.6455,0.540205432742,3.0490160772917925
"Cc1cc(N(C)C(=O)c2ccc(F)cc2O)ccc1Br
",3.87882,0.873614509779,2.1495927184683605
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)c1cccc(SCC#N)c1
",2.84558,0.8615132112200001,3.7485967446830415
"CC[C@H](NC(=O)c1ccc(CNC(=O)C=C(C)C)cc1)c1nc(C)n[nH]1
",2.57662,0.663112959702,3.096869098844558
"[NH3+]C[C@@H](CC(=O)N1CCCC1)[NH2+]C1CCCC1
",-0.8846,0.6756008312559999,4.379884880389429
"COc1ccc(OC)c(-c2noc(C3CC[NH2+]CC3)n2)c1
",1.1946,0.926664710964,3.2107086897890422
"C[NH+](C)CCNC(=O)C(=O)NC1=CC=C[C@@H]2N=CC=C12
",-1.8036,0.562154104305,4.848076009167938
"CCN(CC)C(=O)C[NH+]1CCC[C@@H](c2nc(C)ncc2-c2cc(C)no2)C1
",1.37914,0.8378382091650001,4.458870371206947
"COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3SC)C2)c(C)c1
",4.99662,0.606946330863,2.5977865154222552
"Cc1nn(C)c(Cl)c1CN1[C@H](C)COC[C@H]1C
",1.99112,0.816096228864,3.518907382689856
"COc1ccc([C@H](CNC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)N2CCOCC2)cc1OC
",3.29872,0.635286903247,3.1496768758929825
"CCN(CC)C(=O)CCNC(=O)c1ccncc1Cl
",1.7233,0.8713372419,2.0919311920452266
"CC[C@@H](C)[C@@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1Cl)C(N)=O
",3.1045,0.7696510524510001,3.064718627737319
"CSC(C)(C)CNC(=O)c1cccc([N-]S(C)(=O)=O)c1
",2.5228,0.8734539398819999,3.5565529506889693
"COCCOc1c(Cl)cc(NC(=O)C[NH+]2CCC[C@@H]2C)cc1Cl
",2.0243,0.7337208179729999,4.096773769893367
"CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1
",2.9586,0.764496626398,2.413639486219015
"Cc1csc(CN(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)n1
",3.59312,0.5533612662990001,2.4864342784683386
"Cc1ccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)cc1
",2.64692,0.8986972761220001,2.166318861246305
"COC(=O)C[C@]1(O)C(=O)C=C(c2ccc(Cl)cc2)N1c1ccc(C(C)=O)cc1
",3.2245,0.604008910718,3.109565760437168
"O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1cc(F)ccc1F
",0.2228,0.8289897436470001,4.590832048090167
"CC(C)[C@@](C)(O)CNC(=O)c1cccc(C[S@@](C)=O)c1
",1.7019,0.846348821007,3.324024470286296
"CCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(c4ccccc4)CC3)C2=O)c1
",2.1797,0.813053119402,3.615141384812791
"CCO[C@@H]1C[C@@H](NC(=O)NCc2cccc(NC(C)=O)c2)C12CCCCC2
",3.5721,0.6956944894789999,3.646178542289301
"CC(C)CCN(c1ccc(N)cc1C(N)=O)C1CCCC1
",3.1628,0.778972992979,2.3990696151271287
"CSC[C@@H](C)NC(=O)N1CCC(C(=O)NCCc2cccs2)CC1
",2.5799,0.774631648217,2.826037006131095
"Oc1c(C2=CC(C(F)(F)F)=NCCN2)ccc2ccccc12
",3.4928,0.82793115624,2.937198295152017
"C#CCOc1ccc(C[NH+]2CCC[C@H](C(=O)NCCC)C2)cc1
",1.0197,0.7482192383600001,4.088858713075184
"CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2ccc([N+](=O)[O-])cc21
",3.1656,0.459135433427,2.523765386820505
"O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1Cc2ccccc2O1
",2.4333,0.932677401904,2.538406151142365
"CCC[C@@H](C)N1C[C@@H](C(=O)NC2(C(N)=O)CCCC2)CC1=O
",0.9378,0.775721183705,3.365907402183212
"Cc1cc(S(=O)(=O)NCc2ccnn2C)sc1Br
",2.0310200000000003,0.922209499316,2.805529397734458
"O=C(Cn1cnc2ccccc2c1=O)N(Cc1ccccc1)Cc1ccco1
",3.2185,0.51240451716,2.0871878448502805
"N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1
",1.66458,0.734268987931,2.258984986543094
"C[C@H]1CCc2c(sc3nc(CN(C)Cc4ccccc4O)nc(N)c23)C1
",3.7359,0.712646727818,3.0045627059131657
"C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)N3CCSCC3)nn2C)C1
",0.7233,0.7727226106749999,4.462826679793727
"Cc1ccc(CN2CC[C@@H](CN3CCOCC3)C2)s1
",2.21062,0.843185198218,2.6862220693889314
"O=C(Cc1cccnc1)N1CCCC[C@H]1c1cccc(F)c1
",3.517,0.8484912961319999,2.4362790723368843
"C[C@@H](CO)CS[C@@H](C)C(=O)Nc1cc(Cl)ccc1F
",3.1677,0.8365016258769999,2.9136946627291174
"CCn1c(CN[C@@H](c2ccccc2)c2ccc(OC)cc2)nc2ccccc21
",4.944,0.478578661923,2.432248514268702
"CC(C)(C)[C@H](O)CNC(=O)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",1.9622,0.633171949287,3.098591046476024
"C[C@H]1[C@H]([NH2+]Cc2coc(-c3ccccc3)n2)CC(=O)N1Cc1ccccc1
",2.5946,0.7311552262100001,3.7194959951499587
"CCCCNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
",4.379580000000002,0.388761340308,2.4118685438689504
"CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1c(C(C)C)cccc1C(C)C
",5.7161,0.681282216004,2.31081582868633
"COc1ccccc1Cn1ccnc1-c1cccc(C(C)=O)c1
",3.8096,0.652665335368,1.9818537589878196
"C[C@H]([NH3+])C[C@H](C)N(C)CCS(C)(=O)=O
",-0.6282,0.6796337646699999,4.172563641677605
"COc1ccccc1/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1OC)C=2C#N
",1.87836,0.664092007957,3.1648663517768347
"O=C(NCCc1ccccn1)Nc1cccc(C(=O)N2CCSCC2)c1
",2.6348,0.84569144852,2.1600709874393704
"O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCOCC1
",-0.0052,0.815658635429,3.925885952532576
"C[C@H](N[C@@H]1CCC[NH2+]C1)c1cnccn1
",-0.147,0.7477333408210001,4.516270240723449
"[NH3+]C[C@H]1CCN(c2ccccc2Cl)C1
",1.4082,0.7964178152,3.096772118149959
"CN(Cc1ccc(F)cc1)C(=O)Cn1c(=S)[nH]c2ccccc2c1=O
",2.85679,0.7253075244499999,2.106064203209609
"CC(=O)NCc1ccc(C(=O)O[C@@H](C)c2ccccn2)cc1
",2.6357,0.858741921225,2.425651242001898
"COC(=O)[C@@H](C)N1C(=O)/C(=C2/C(=O)Nc3ccc(C)cc32)SC1=S
",2.08002,0.495292909573,3.0620866441401446
"C[C@@H]1CCCCN1c1nc(C(F)(F)F)ccc1C(N)=S
",3.1134,0.841528984903,2.9784368150287475
"COCc1nc2cc(NC(=O)c3cc(F)cc(F)c3)ccc2o1
",3.5047,0.781301893073,2.1875878203111117
"O=C(CN1C(=O)CNC1=O)N1CCC(O)(c2ccc(F)cc2)CC1
",0.1875,0.791186319499,2.478709956688066
"O=C(c1ccccc1)C(F)F
",2.1344,0.601453709364,1.8334095670664607
"Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1
",1.88932,0.644100444715,3.878864533301076
"C=CCN1C(=O)[C@H](CC)S/C1=N/c1ccc(C(=O)[O-])cc1
",1.5776,0.781102817393,3.444156770927125
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)CC[NH2+]C1CC1
",-1.9108,0.646742452519,5.0316749412182835
"CCCc1nnc2c(=O)n(CC(=O)Nc3c(C)cccc3C)c3ccccc3n12
",3.25224,0.558875023204,2.3706309627970232
"O=[N+]([O-])c1ccc(OCCOc2cc(F)ccc2[N+](=O)[O-])cc1
",3.0999,0.434897254688,1.9946926575892172
"C[NH+](C1CCCC1)[C@H]1CC[C@]([NH3+])(CO)C1
",-1.0308,0.580988655384,5.88402387602725
"CCCS(=O)(=O)/N=C(\[O-])c1cc(C#N)cs1
",0.46648,0.590337637585,3.720758851019173
"COc1ccc(NC(=O)c2ccc([S@](=O)C(C)C)cc2)cc1OC
",3.4721,0.849960704335,2.501688322461824
"Oc1cccc(-c2cc(CC3(NCc4ccco4)COC3)no2)c1
",2.7415,0.721066818268,2.7897743424515564
"COCCn1cc(Nc2cc(C#N)c3cc(Cl)ccc3n2)cn1
",3.3463800000000004,0.76297916287,2.526647465281528
"O=C(NCC1(C2CC2)CC1)c1scnc1C1CC1
",2.9405,0.8780960962090001,3.0832846567611463
"O=C(CC[C@@H]1CCCOC1)Nc1ccn(-c2ncccc2Cl)n1
",3.0660000000000003,0.901201601676,2.9432550138128253
"COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC
",3.7186,0.8995742914399999,1.53352980638045
"Cc1cccc([C@](C)(O)Cc2nccs2)c1
",2.90172,0.876581212368,2.8999500078061526
"Cc1nn(CC(C)C)c(Cl)c1C[NH+]1CCC[C@H](CC(N)=O)C1
",1.17122,0.83376766302,4.513873556029366
"COc1cccc(CN2CCN(c3ccc(C(N)=O)cc3)CC2)c1O
",1.8219,0.873172486387,1.9382061657541063
"C[C@@H](c1ccco1)N(C(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C1CC1
",3.2453,0.836526945927,3.8560189735857833
"Nc1ccc(O)c(CSc2nnnn2C2CCCC2)c1
",2.3683,0.5108045034049999,2.4431492171421016
"COc1cccc(NC2CC[NH+](Cc3cc(-c4ccccc4)[nH]n3)CC2)c1
",2.7447,0.627892459424,3.298010192607252
"Cc1ccc(Nc2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])cc1
",4.31952,0.5089907114450001,2.0776544864474977
"Cc1nc(-c2ccsc2)sc1C(=O)N1CCCSCC1
",3.75912,0.818426183101,2.5511969625001907
"CC(C)COc1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1
",2.85668,0.8473179895090001,2.899762917626317
"CCC(=O)N1c2ccccc2C[C@@H]1C(=O)NCc1cc(Br)ccc1OC
",3.4418,0.7941701466609999,2.632356585672797
"CCn1nc(C(C)C)cc1C(=O)OCC(=O)N1CCCCCC1
",2.5858,0.780031842669,2.3282659748969103
"Cc1nc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C#N)c(C)c1C
",1.6640400000000002,0.8193233995620001,3.335907749909378
"CCS(=O)(=O)N[C@H](C)c1ccc(Cl)s1
",2.4018,0.896056504398,2.8639013281291685
"Cc1cc(C)n2c(CNC(=O)C[C@@H]3C=CCC3)nnc2n1
",1.71364,0.8748734380140001,3.2092405375053747
"CCCC[C@@H](CC)CC(=O)[C@@H]1C[NH+]2CCN1CC2
",0.7447,0.736145950685,5.47290595942374
"COc1ccc([C@@H]2C[C@H](C(=O)N3CCOCC3)CN(C(C)=O)C2)cc1OC
",1.5146,0.804536831023,2.967512071611805
"Cc1cc(C)cc(CSCC(=O)N/N=C/c2ccco2)c1
",3.2799400000000003,0.646787360594,2.3402097742783234
"O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2cnccc2n1
",3.9009,0.7540007209690001,2.065897169423538
"O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCCSc2ccccc21
",4.387,0.767300781915,2.6719043885548466
"COc1cc(NCC[NH2+][C@@H]2CCO[C@H]2C)cc(OC)c1
",0.8565,0.739218035274,4.048827816096395
"O=C(OCc1ccccc1)[C@H]1CCCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",2.1316,0.7157567207690001,3.0225357908425496
"COc1ccccc1N[C@@H](C)C(=O)Nc1sccc1C#N
",3.06748,0.879231969472,2.570695583137708
"CCOC(=O)c1ccccc1NC(=O)c1cc2c(=O)oc3ccccc3c2n1CC
",4.1966,0.382029758297,2.296667697896563
"CC[NH2+][C@@H](Cc1ccc(C)cn1)c1ccc(CC)o1
",2.41252,0.8654954981399999,3.852705860597722
"NC(=O)[C@]1([NH3+])CCC[C@H]1CCOc1cccc(F)c1F
",0.9998,0.8580043719580001,3.832201448779502
"Cc1csc(C[S@@](=O)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)n1
",3.05852,0.854826781938,3.215621891464421
"O=C(NCCOCC1CC1)N1CCO[C@H](c2ccc(F)cc2)C1
",2.3352,0.8189848896449999,2.726719766970115
"CC/C(NCC[NH+](C)C)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
",-0.3324,0.509870630801,3.2594467900040036
"CC(C)=CCOc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1
",2.3596,0.806928803756,5.072107172333913
"CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O
",4.27024,0.569560555072,3.3319745153191507
"O=C(CCc1ccco1)Nc1ccc(C(=O)NC2CCCCC2)cc1
",3.9134,0.8094124725390001,1.895070414258836
"C[C@@H](CCNC(=O)NC1CC1)[NH+](C)Cc1ccccc1
",0.9415,0.6918618747830001,3.7255562140142673
"CCc1ccc(C[C@@H](O)[C@@H](C)CC)nc1
",2.5935,0.802607634061,2.983085625338834
"COc1ccc(Br)c(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1
",2.7243,0.7001826060140001,2.7987390767779328
"COc1ccc(Cl)cc1C(=O)C1=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1
",0.2687,0.6714040560619999,3.9180645309021234
"COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21
",5.0833,0.453691352733,3.4544664787737567
"O=C(NC(NC(=O)c1ccccc1)c1cccc(F)c1)c1ccccc1
",3.6843,0.6722525563689999,1.8639402586944307
"COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2OC)cc1
",3.26359,0.640382785258,1.9888290736632437
"CCn1c([O-])c2ccc(C(=O)N3CCCc4ccccc43)cc2nc1=S
",3.45229,0.639710420679,2.730735934370106
"CCCN1C(=O)N[C@@]2(CCSC2)C1=O
",0.8239,0.703516416229,3.604609804453931
"Cc1nc(C[C@@H]2CCCN(S(=O)(=O)N3CCC(C(C)(C)C)CC3)C2)no1
",2.63542,0.7945289801950001,3.213921021921481
"O=[N+]([O-])c1cc(Cl)ccc1N1CCC(c2nc(-c3ccccn3)no2)CC1
",4.0772,0.47428379523,2.3705318789977845
"C#CCNC(=O)COc1ccccc1C#N
",0.68648,0.7630128147220001,2.172114629194485
"CCOC(=O)c1ccc[n+]([C@H](C)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
",2.9121,0.35703582325800004,2.9765700468402247
"C[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21
",2.3453,0.849525897355,2.9246240278797337
"Cc1cccc2c1[C@H](C)C[C@H]2[NH2+]CC1CCS(=O)(=O)CC1
",1.93152,0.932837690722,4.307106166080516
"O=C(CN1CCN(C(=O)c2c[nH]c3cccc(F)c23)CC1)C1CC1
",2.0439,0.938222065682,2.358968776840697
"O=C(OCCn1c(=O)oc2ccccc21)c1ccc(OC(F)F)cc1
",3.0529,0.632483930688,2.129634118083469
"Cc1cc2nc(C)c(CCC(=O)N3CCCc4cc(F)cc(F)c43)c(C)n2n1
",3.84476,0.6676358363279999,2.6762069529466856
"CNC(=O)[C@H](NC(=O)/C=C/c1cccc(Cl)c1)c1ccc(F)c(F)c1
",3.2349,0.787559614763,2.7026880863602147
"Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)cc1C#N
",3.51758,0.838731426968,2.27896284989691
"CN(C)c1cc(C(F)(F)F)cc(-c2ccc(C=O)cc2)n1
",3.6459,0.7888655748669999,2.3261270212418856
"COc1ccc([C@@H]2OC(=O)N(C)[C@@]2(O)c2ccc(OC)cc2)cc1
",2.6722,0.930174580525,3.120899202603007
"CCC1CCC(=NNC(N)=[NH2+])CC1
",-0.394,0.321041491538,3.5511551346242114
"O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cccc(Cl)c1
",4.994,0.692141897892,1.922084625044841
"O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)c2c(nc(Nc3ccccc3)[nH]c2=O)N1
",3.8848,0.471694292463,3.0377993661009888
"Cc1cc(CNc2ccc(S(N)(=O)=O)c(N)c2)on1
",0.8247200000000001,0.7245340037319999,2.4389903636428603
"Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCc2cc(F)ccc2C1
",3.73112,0.868829892463,2.085675665980032
"C[C@@H]1CCCC[C@@H]1OCC[NH+](C)C[C@H](O)C1CC1
",0.8673,0.719524769276,4.724269893534094
"CCc1ccc(C[NH+](C)Cc2nc(-c3ccc(F)c(OC)c3)oc2C)cc1
",3.57502,0.675095237609,3.4493138505711447
"COC(=O)c1cccc(N[C@H](c2ccccn2)c2ccccc2OC)n1
",3.4733,0.6720835751540001,2.6755067142291717
"CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)CO)C2)c1
",1.8003,0.879010214967,2.8517703982208573
"CCN(C(=O)NCCC1CCN(c2cc[nH+]cc2)CC1)[C@@H](C)C(C)C
",3.1832,0.8114501379699999,3.8101815598432527
"C[C@@H]1CC[C@](C#N)(Cc2ccc([N+](=O)[O-])c(F)c2)C1
",3.60638,0.601345866926,3.4139434618937545
"C[C@H]1CC(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)C[C@@H](C)O1
",1.942,0.867568304472,4.326592638678564
"COCCCNC(=O)c1nn(C)c2c1CN(Cc1nc3ccccc3s1)CC2
",2.3544,0.618286924284,2.514810963466081
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](c2nc3c(c(C)[nH+]2)CCCN3C)C1
",1.7596599999999998,0.776708514498,3.944808248718117
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc2nc(-c3ccc(F)cc3)oc2c1
",3.9974,0.755095312808,3.0646633580961757
"O=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc(F)cc1
",2.3373,0.91416174317,2.589387329613789
"Cc1c(C(=O)NNc2ccccc2[N+](=O)[O-])oc2ccc(Cl)cc12
",4.05972,0.528493063361,2.2320500255744045
"COCCC(=O)NC1CCC([NH+]2CCCCC2)CC1
",0.5191,0.7791779925069999,3.739446985482559
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)Cn2ncc(=O)c3ccccc32)C1
",0.21600000000000005,0.8360264148729999,4.331643726877765
"Cc1ccc(S(=O)(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)c(C)c1
",4.96624,0.442065329794,2.053824077987059
"Cc1cc([C@@H]([NH3+])c2nnn[n-]2)ccc1Br
",0.23102,0.8657216318250001,4.843608717195802
"COC(=O)CCCN1C(=O)C(=O)c2cc(C)ccc21
",1.4775200000000002,0.613988702369,2.0191030855363525
"CC(=O)NCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-n2nc(C)cc2C)cc1
",2.33494,0.7634436295,2.6629205102509563
"CC[C@H]1CCCCN1C(=O)[C@H]1CN(Cc2ccccc2)CCO1
",2.6785,0.852538821643,2.8529515217590373
"C/C=C(/C)c1nc(C2(NC(=O)OC(C)(C)C)CCC2)no1
",3.3967,0.905509829809,3.13498263142118
"Cc1nc(S[C@H]2CC[C@@](CO)([NH2+]C3CC3)C2)nc(C)c1C
",1.50336,0.8172002555060001,4.705713103094407
"CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(-c4ccc(OC)cc4)sc3C2)cc1
",3.9142,0.586065094745,2.2965753819240757
"O=C([O-])c1ccccc1C1SCCS1
",1.5287,0.772198804884,3.102414431845985
"O=C(NC1CCCCC1)NC1CCN(C(=O)c2ccc[nH]c2=O)CC1
",1.6114,0.782727741296,2.2611050823304897
"Cc1cc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)ccc1N(C)C
",3.67242,0.866457779906,2.6005479334696275
"Cc1cc(NC(=O)[C@H]2CSC(=O)N2)ccc1F
",1.89762,0.852274217935,2.7917775087337287
"Cc1cc(F)ccc1OC1(C(=O)[O-])CCN(C(=O)[C@H]2CCOC2)CC1
",0.66052,0.8114387514270001,3.3846398016014945
"C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)c1ccccc1F
",2.5133,0.579515854198,2.7689181608653914
"C[C@@H]1CO[C@@H](CO)CN1Cc1cc(F)cc(F)c1
",1.5464,0.899644836758,3.1975974709883714
"CC[C@H](CCO)NC(=O)Nc1cccc(COC)c1
",2.1155,0.710371410832,2.506704118943152
"Cc1nncn1CCn1ncc2ccccc2c1=O
",0.99662,0.70980715472,2.5538587337343093
"Cc1cc(OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)ccc1[N+](=O)[O-]
",3.03252,0.570584749201,2.06615278096484
"CC(C)(C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cccs1
",3.1906,0.851376389727,2.94223036343403
"COc1ccc(CC(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc1
",3.5069,0.494843592973,2.332139097345401
"CCOc1cccc(C[NH+]2C[C@H]3CC=CC[C@H]3C2)c1O
",1.7718,0.826639691015,4.592644748901241
"COc1ccc(OC)c(CCC(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2)c1
",3.42,0.796988260859,2.8466331137275844
"CC[C@@](C)([C@H](N)Cc1ccsc1)[NH+]1CCCC1
",1.4653,0.825806468624,4.917026780683165
"Cc1ccnc(Nc2nc(CC(=O)Nc3ccc(-n4cnnn4)cc3)cs2)c1
",2.74702,0.516188603878,2.426239627214258
"CCC[NH2+]C[C@H]1CCO[C@@H]1c1cc(C)ccc1C
",2.3544400000000003,0.7960935985240001,4.244209561486108
"Cc1ccc(F)c(S(=O)(=O)NCc2cscn2)c1
",2.0691200000000003,0.939830353884,2.2860009644534536
"Cc1cc(C)c2sc(NC(=O)c3ccccc3[N+](=O)[O-])nc2c1
",4.07364,0.558680297505,2.1342813595122947
"CC[C@@H]([NH2+]C)[C@@H]1CSCCO1
",0.0902,0.677155184729,5.285383115785001
"CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
",2.2336,0.827308982895,4.496601140437715
"N#C/C(=C\n1c([S-])nc2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1
",4.02538,0.295334494643,3.21762752270414
"CCN1CC[C@@H](C)[NH+](Cc2ccccc2)CC1
",1.1856,0.8339600896610001,4.039924268909226
"CCc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2Cc2ccco2)cc1
",5.2807,0.492813387994,2.9682640835842538
"C[C@@H](OC(=O)CSc1nnnn1C)c1ccc(C#N)cc1
",1.4782799999999998,0.615608188915,2.8299519064753884
"Cc1cc([C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)c(NC(=O)c2ccco2)s1
",5.63022,0.533555003718,2.9875622463794147
"c1cc(CN2CCN(c3cnn4cnnc4c3)CC2)co1
",1.0395,0.725714146277,2.7182743896629398
"CCCN1C(N)=[NH+]C[C@@]12CCCS(=O)(=O)C2
",-1.9453,0.630769562784,5.066297274529706
"FC(F)(F)c1ccc(C(F)(F)CBr)cc1
",4.1921,0.543106402545,2.4446928821175256
"CC[NH+]1CCC[C@H]1CNC(=O)CCC1CCN(C(=O)c2cnc(C)nc2)CC1
",0.60082,0.7304451707449999,4.142919474274503
"CC(C)c1nn(-c2ccccc2)cc1CN1CCS[C@H]2COCC[C@@H]21
",3.702,0.811373810268,3.6192020567263112
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1
",3.3774,0.85361566118,2.620927610263422
"CCN(Cc1ccncc1)c1cccc(F)c1/C(N)=N/O
",2.3417,0.383551611546,2.473484559154464
"CC[NH2+]Cc1ccc(O[C@@H]2CCC[C@@H](C)C2)cc1
",2.7274,0.847392798193,3.7322646780889626
"C[NH+](Cc1ccccc1)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccccc3)N=N2)C1
",2.5678,0.8560635616399999,4.390338827214325
"Cc1c(C(=O)OC(C)C)cnc2nc(SCC#N)nn12
",1.6136,0.629090461413,2.7950623688180105
"COCc1cc(CNC2CC[NH+](CC(C)C)CC2)n[nH]1
",0.349,0.6910411643790001,4.053821868265931
"[NH3+][C@H](Cc1cnc2ccccc2c1)C(=O)[O-]
",-0.8623,0.7588478419939999,3.543334623190767
"CCOC(=O)c1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
",2.54192,0.8352896866249999,2.1170108515612576
"CC(C)N(C)C(=O)[C@@H](C)S(=O)(=O)c1ccccc1
",1.7156,0.842470530574,2.6448170239161826
"O=[N+]([O-])c1ccc(NCCCc2nnc3n2CCCCC3)cc1
",2.9574,0.49822279898,2.2841530909990926
"O=S(=O)([C@@H]1CCN(Cc2ccc(Cl)c(F)c2)C1)N1CCCC1
",2.479,0.8399113518000001,2.7873284132177787
"Cn1nnnc1SCC(=O)N1CCOCC1(C)C
",-0.0604,0.738606354226,2.7487228106072994
"CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
",3.3498,0.590652107981,2.1331663116973143
"C[n+]1ccc(/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)cc1
",6.3513,0.2724273062,2.7549641845783857
"CCC(CC)(NC(=O)N[C@H](C)C1CC1)C(=O)[O-]
",0.3928,0.721006529401,3.639732240172503
"Cc1cc2ncn(C[C@@H](O)C[NH+](C)C[C@@H]3CCCO3)c2cc1C
",0.7077399999999999,0.838971596657,4.330588991735628
"CCc1nc2ccccc2n1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccco2)CC1
",4.1589,0.67224162308,3.1847102113135417
"Cc1ccc([C@H](O)C[NH+]2CCC[C@@H]2c2ccc[nH]2)cc1
",1.77652,0.784893583119,4.565062255532542
"COc1ccc(NC(=O)N[C@H](C)CSC)cc1C
",2.87662,0.8563217765090001,2.524315985137333
"O=C(C[C@@H]1C[NH2+]CCO1)Nc1ccc(OC(F)F)c(Cl)c1
",1.2322,0.867448868584,3.658688803476691
"COc1cc(CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2)ccn1
",-0.4369,0.738119735528,4.084027145323786
"C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N(CC(=O)N(C)C)CC(F)(F)F)o1
",2.8953,0.729039624372,3.5099582881661053
"CC1(C)C[C@H]1C(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.3670000000000001,0.752258589932,4.6478697188020766
"CN(C(=O)NC[C@@H]1Cc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1
",0.8186,0.907325371938,3.1947929853097627
"CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-]
",1.8361,0.660622421915,3.808503766960373
"CCn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)SCC2
",4.5105,0.558014968863,2.5755322901892366
"Nc1c(Oc2ccccc2)nc[nH]c1=O
",1.1444,0.77626507069,2.2720078951903204
"C[C@H](COc1ccc(F)cc1)NC(=O)C[C@@H](O)c1ccccc1
",2.8329,0.819686856715,2.614632634538337
"C[C@@H](NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1ccccn1
",4.0268,0.677156673565,2.935754922992452
"C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(F)cc1F
",4.0883,0.8477890497849999,2.247555444667178
"C[C@H]1OCC[C@H]1C(=O)N(C)CCOc1ccc(Cl)cc1
",2.6022,0.836082361496,3.0360820381900906
"Cc1c(C(=O)N[C@H]2CC[NH+](Cc3ccccc3)C2)sc2ncnc(NCc3ccco3)c12
",2.79202,0.402453578375,4.0346482914840465
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1
",2.46972,0.832055181244,2.2244761043347796
"C[NH+](C)CCS[C@H]1CCCCC[C@H]1C#N
",1.33658,0.742261524849,4.708613097866307
"CCc1cccc(NC(=O)CNS(=O)(=O)c2cc(Cl)ccc2C)c1
",3.1278200000000003,0.813355921253,1.9177628739200865
"CC(C)CNC(=S)Nc1cccnc1
",2.024,0.7504922921189999,1.9917373904258648
"C[C@@H]1N=C(Cc2ccccc2)S[C@H](C)O1
",3.083,0.75579022012,3.6432702407234494
"COc1ccccc1OS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
",2.3719,0.794679014895,2.1158415295927746
"Cn1cnc(CNC(=O)NCc2cccc(-c3ccccn3)c2)n1
",1.8765,0.75567197168,2.38662181497903
"CC(C)CCC[C@@H](C)NC(=O)Nc1nncs1
",2.8744,0.815708032396,2.8469087689628605
"Cc1csc(CN(C)[C@H]2CC[NH+](Cc3ccccc3)C[C@@H]2C)n1
",2.37682,0.908983709018,4.403731928798564
"O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(SC(F)F)cc1
",2.1397,0.496412126028,2.5094681238954597
"Cc1cc(F)ccc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1
",2.39752,0.69992884962,3.1825560266286184
"O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1ncnc2ccccc12
",1.8842,0.585921242602,2.923272326063333
"CC(C)(C)c1ccc2c(c1)[C@@](O)(c1ccccc1)[C@@H]1O[C@]1(C(C)(C)C)C2=O
",4.6,0.71925805941,3.911498594719943
"COc1cccc(CN2CC3(CCN(Cc4[nH]cc[nH+]4)CC3)CC2=O)c1
",1.8521,0.8961914853949999,3.8186194024882822
"C#CCNC(=O)[C@@H](C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
",1.93582,0.809033406335,2.6788586549220876
"CC[C@@H](C)C[C@@H](C)NC(=O)[C@@H]1CCCC[NH+]1C
",0.9945,0.749924796145,4.833537758412837
"[NH3+]CCc1n[nH]c(-c2cccnc2)n1
",-0.3489,0.71875115889,3.28461191777469
"O=C(c1cc[nH]c(=O)c1)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",2.0822,0.920706079921,2.9994002411619345
"COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)c(F)c1
",4.7431,0.661127383345,2.9545567694281747
"COc1ccc(C)cc1[C@H](C)NC(=O)Cc1ccc(F)c(F)c1
",3.70172,0.8869835789210001,2.3254999867503354
"COc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
",3.1635,0.480884928658,2.117738861594704
"C[C@H](CCCO)NC(=O)C(=O)Nc1ccc(N(C)C)c(Cl)c1
",1.6217,0.699475496131,2.7084621517045497
"Clc1ccc(-c2nnc(C[NH+]3CCC(CN4CCOCC4)CC3)o2)cc1
",1.5171,0.8638756698710001,3.351861857096029
"Cc1cc(NC(=O)c2ccc(Br)cc2N)n(C)n1
",2.32552,0.837385599323,2.182715269006044
"CCOc1ccccc1C(=O)NC1C(C)(C)C([NH3+])C1(C)C
",1.8602,0.894760515092,2.8798672468057944
"O=C([O-])[C@H](CCC(F)(F)F)Cc1ccccc1
",1.9377,0.7994644409630001,2.967553599248209
"O=C(CC1=c2ccccc2=[NH+]C1)NNC(=O)Cn1c(=O)oc2ccccc21
",-2.3033,0.479105922673,3.2782519973409805
"Cc1cc(S(=O)(=O)NC[C@@H]2CCOC2)ccc1Br
",2.07232,0.921167163747,2.657562496911273
"COc1ccc(Br)c(N2CC(=O)CC2=O)c1
",1.7635,0.783166627791,2.5100914823413394
"COc1ccccc1[C@H](NC(=O)CCn1cncn1)c1nccn1C
",1.3161,0.708627502447,2.8428158455575403
"Cc1cccc(C)c1OCC(=O)NC[C@H](C1CC1)[NH+](C)C
",0.72154,0.7907031221490001,3.5261685536997063
"CC1(C)CCC[C@]1([NH3+])[C@H]1CCOC1
",1.2137,0.661159860093,4.4994230257745125
"COC(=O)c1c(O)cccc1CCc1ccc2ccccc2c1
",4.1172,0.7096818594140001,1.9516250876591488
"CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cccc(Cl)c2)[C@@H](C#N)C(=O)N3)CC1
",2.88338,0.8043010018979999,3.6544065945276687
"Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(C5CCC5)n4)c3)C2)c1
",4.61254,0.61019813151,2.831286453213858
"CCOC(=O)C1CCN(C(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)CC1
",1.8511,0.736492957685,2.2303545748476683
"CSc1ccc(Cl)cc1NCc1ncn(-c2ccccc2)n1
",4.2547,0.6811870976629999,2.421776962955988
"Cc1cncc(NC(=O)C(=O)NCCOc2ccc(F)c(F)c2)c1
",1.80192,0.6494835404529999,2.1742330336111437
"O=C(NCC[C@@H](O)C1CC1)C(=O)Nc1ccc(F)c(F)c1
",1.1805,0.723172190568,2.627448715643027
"COc1ccccc1-c1cc(C(=O)NCC#CCOc2ccc(F)cc2F)[nH]n1
",3.1757,0.617764653312,2.531671965080076
"CC(C)CCOCCN1CCc2cc(S(N)(=O)=O)ccc21
",1.7592,0.784502220732,2.294576511678853
"O=C(NCCc1nnc2n1CCCCC2)C1CCCCC1
",2.2435,0.927075367745,2.2126381613750983
"Cc1noc([C@@H]2CCCN(C(=O)NCc3ccc(C(F)(F)F)cc3)C2)n1
",3.48602,0.8804244839659999,2.7578046362523563
"Cc1ccc(CNC(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)cn1
",4.3593199999999985,0.794421884674,2.7232767911522515
"Cn1ccnc(NC(=O)c2ccnc(OC3CCCCC3)c2)c1=O
",2.1391,0.932407842803,2.4155425029866735
"O=[N+]([O-])c1cccc(-c2nc(Br)c3ccccn23)c1
",3.672,0.520404992691,2.3521284307040062
"O=C(N[C@@H]1CCC[C@@H]1O)c1ccccc1
",1.3298,0.7733627742929999,2.3767045877717496
"CC(C)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1
",3.08738,0.75655262722,2.671607800132893
"CCO[C@@H]1C[C@@H](NC(=O)C(=O)Nc2cccnc2Cl)C1(C)C
",1.9933,0.6585055478499999,3.3116097098755186
"Cc1ccc(NC(=O)/C=C/c2nc3ccccc3s2)cc1C
",4.56504,0.6886735707449999,2.06751017037357
"COc1cccc(/C=N/c2ccc3[nH]nc(C(N)=O)c3c2)c1O
",2.1266,0.642737885826,2.588367938654308
"C[C@@H](CC#N)N(C)C(=O)Nc1ccnc(Oc2ccccc2Cl)c1
",4.29318,0.840869070352,2.888114060902488
"CNC(=O)[C@@H](C)CN(C)C(=O)Cc1cn2ccsc2n1
",0.7788,0.900528512826,3.229538306870237
"CC(C)[C@H]1C[NH+]2CCC[C@@H]2CN1CCc1cccc(F)c1
",1.7557,0.894652305044,4.51777591611704
"C[C@@H]1CCc2nc(/C(C#N)=C/c3ccc(O)c4ccccc34)sc2C1
",5.19088,0.625049596945,3.082419691711385
"O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1
",3.011,0.6954836400740001,2.179371797155968
"Cc1nccc(C(=O)Nc2ncccc2[O-])n1
",0.50592,0.825732485035,2.8582675433790183
"Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Cl)n2Cc1ccccc1
",2.6467,0.5094343092620001,2.106010677122736
"COCc1ccc(CN(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)o1
",2.7544,0.749007916389,2.9210671998370628
"C[C@H]1CCC[NH+]([C@@H](C)CS(=O)(=O)c2ccc(Cl)c3ccccc23)C1
",2.9702,0.8942056975689999,4.281068337332754
"C[C@]12C[C@@H](O)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
",1.7816,0.701044410195,4.350552353359332
"CCCC(=O)N(CCN1CCOCC1)c1nc2ccccc2s1
",2.7616,0.810825446098,2.2060091185536272
"Cc1nc(NCc2ccccc2F)ncc1C(=O)N1CCCCCCC1
",3.94252,0.8707467533769999,2.127698412540584
"CCc1c(C)sc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c1C#N
",4.0203,0.8072775908930001,3.0468857742923983
"NC(=O)[C@H]1CCN(C(=O)Nc2cccnc2Oc2ccccc2)C1
",2.213,0.902283220082,2.496866978588308
"CCn1cc(NC(=O)C(=O)NCc2ccc(OC)c(F)c2)ccc1=O
",1.2708,0.8066357110789999,2.166288694370623
"CO[C@@H]1CCCN(C(=O)NC[C@H](c2cccc(C)c2)N2CCOCC2)C1
",2.18872,0.876145286234,3.028695226767808
"O=C(N[C@@H](CO)c1ccco1)[C@@H]1CCOc2ccccc21
",1.9955,0.906521383657,3.164802936550945
"O=C(Nc1ccc(-n2cnnn2)cc1)c1ccsc1
",1.9761,0.7944078720190001,2.115548394073969
"Cc1sc2nc(SCC(=O)N(CC#N)c3ccccc3)n(C)c(=O)c2c1C
",3.26072,0.368269089908,2.5173462695303286
"C[C@H](C(=O)OCc1cnn(C)c1)c1ccc(Cl)s1
",2.9819,0.8028221876189999,3.01804434306512
"CCc1cnc(CCNC(=O)N2CC[C@H](C)C[C@H]2C)s1
",3.0780000000000003,0.916330048135,3.324574071157123
"Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1ccc(N2CCCCC2)cc1
",5.41222,0.555570544002,2.1026809292899142
"COc1ccc(CN(C)C(=O)c2cc(Br)ccc2F)cc1F
",4.0081,0.785322745348,1.9561018187252197
"COCc1[nH]n(CCCOc2ccccc2)c(=O)c1Br
",2.5544,0.7862053413689999,2.5315271314238266
"C=C1c2ccccc2C(=O)N1CC(=O)NC[C@@H](c1ccccc1)[NH+](C)C
",1.1151,0.83089104014,3.3856480503724833
"C[C@H]1CCCC[NH+]1CCCCNc1cc(C(F)(F)F)nc2ncnn12
",1.7925,0.779762404058,4.512896700458038
"Cc1cc(C(=O)OCCCC(N)=O)nn1C
",0.15082,0.585234183827,2.2834636810728384
"Nc1ccc(Cn2cncc(I)c2=O)cc1F
",1.6175,0.670505670015,2.402340886259541
"CC1(C)CC[C@@H](CN2CC[NH+](C3CC3)CC2)[C@@H]1O
",0.1464,0.768579195545,5.051220855603755
"O=S(=O)(c1cccnc1N1C[C@H]2CC=CC[C@@H]2C1)N1CCCCC1
",2.6586,0.786075702323,3.3236046511842763
"Cc1ccccc1[C@@H](C)[NH2+]CCCC(=O)N1Cc2ccccc2C1
",2.94202,0.808033501515,3.321541894976267
"C#CCOC(=O)Nc1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
",2.3998,0.84560819971,2.8080037781886347
"O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)n3ccccc3nc2s1
",4.1803,0.537563776467,2.3272765691254715
"COC(=O)Cn1c([C@@H](C)Cl)nc2c(C)nn(C)c21
",1.55102,0.632886009863,3.3267675353728112
"CCOc1cc(CCC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)on1
",2.57652,0.7200213930830001,2.6087629487522435
"CN(Cc1ccncn1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1
",3.2879,0.501957463014,2.5543233045125686
"O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)Nc1cccc(F)c1
",3.3279,0.496938175103,2.8806524038923857
"O=C(Nc1ccccc1Br)c1ccnc(Cl)c1
",3.7498,0.8333491714740001,1.7992127356867105
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
",3.3826,0.8662175024750001,2.617196467945389
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1nncn1-c1ccccc1
",3.31282,0.7095545775990001,2.635137965788424
"COc1ccccc1Cc1noc(/C=C/c2ccc(C)cc2)n1
",4.1478199999999985,0.682939212878,2.2174497614927784
"CS(=O)(=O)N1CCC(NC(=O)Nc2ccc3[nH]ccc3c2)CC1
",1.7134,0.802511981481,2.254243204926496
"O=C(Cl)c1ccc2sccc2c1
",3.2803,0.629353580857,2.230091787652181
"C[C@H](O)CNc1[nH+]c2ccccc2n1Cc1cc(-c2ccccc2)no1
",2.9514,0.555755457312,3.61703215552472
"COC(=O)CN(CC#N)Cc1cn(-c2ccccc2)nc1C
",1.6793,0.604017153078,2.40743998249693
"Cn1ncc2c1CCC[C@@H]2NC(=O)CSc1nnnn1C1CC1
",1.0274,0.8333185776909999,3.0996806061309545
"CC1(C)C(C(=O)Nc2ccc(F)cc2C#CC[NH3+])C1(C)C
",2.0398,0.8081042262710001,3.1633166274251767
"CCC[NH2+][C@@H](c1cncc(Br)c1)[C@H]1CCOC1
",1.8951,0.907316260782,4.423629449442977
"Cc1cccc(-n2c(C)cc(C(=O)C(=O)Nc3ccccc3F)c2C)c1C
",4.67148,0.516198263051,2.1527136957257564
"CC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
",2.8521,0.830614496053,2.57860233286406
"O=C(Cn1c([S-])nnc1-c1cccs1)NCCCn1ccc2ccccc21
",3.0736,0.38053897225,2.83457114197434
"Cc1c(NC(=O)c2cccc(NC(=O)c3cccc4c3O[C@H](C)[C@@H]4C)c2)c(=O)n(-c2ccccc2)n1C
",4.8734199999999985,0.394216281895,3.200597676006684
"O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N(Cc1ccc(F)cc1)C1CCCCC1
",4.3539,0.3874921413699999,2.4649871604561384
"COc1ccc(N2CCN(CCNC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)CC2)cc1
",1.7245,0.7418514283609999,2.6326020373445527
"Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@H](C)C(C)C
",2.84082,0.785008116807,2.6146235378652327
"COc1ccc(C[NH+]2CCC[C@H]2C[C@@H](C)O)cc1SC
",1.7353,0.7907134990510001,4.735481552614769
"CC(C)[C@@H](O)CCNC(=O)NC[C@@]1([NH+](C)C)CCC[C@H](C)C1
",0.7859999999999999,0.570390656906,4.518996252610871
"O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc3cccc(Cl)c3n2)SC1=S
",0.738,0.491000283895,3.806516409787815
"O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccn2cncc2c1
",3.1243,0.67008786,2.840559485653253
"CCCNC(=O)c1cccc(NC(=O)C(=O)N(C)Cc2cnn(C)c2)c1
",1.157,0.767922321497,2.270035258694429
"CCc1cccc(C)c1NC(=O)[C@@H](C)[S@](=O)Cc1ccc(C(C)C)cc1
",4.95672,0.716127957541,3.037672136843648
"O=C(Nc1nnc(C2CC2)s1)N[C@H](c1nccs1)C1CC1
",3.1448,0.874273248206,3.1592213067361445
"C(=C/c1ccccc1)\CN1CC[NH+](C/C=C/c2ccco2)CC1
",2.2067,0.885504504246,3.5560889368534334
"Cn1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C[C@H]2CCCO2)n1
",3.49,0.494238390647,3.0154064417613053
"C[C@H](NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1)c1ccncc1
",4.08828,0.591842767312,2.497817111995728
"Nc1nnc(CNC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)s1
",0.5276,0.861176003499,2.9475528451976825
"N#Cc1ccsc1N1CC[C@H]([NH+]2CCC(Nc3ccccc3)CC2)C1=O
",1.88448,0.872953993559,4.181472438925528
"O=[N+]([O-])c1ccc(O)cc1CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1
",1.332,0.6517186467399999,4.5255880408513605
"O=C(CCCn1c(CCl)nc2cccnc21)NC1CC1
",2.2289,0.832814332104,2.2983238925574305
"N#C/C(=C/Nc1cc(Cl)cc(Cl)c1)c1nc2ccccc2s1
",5.5796800000000015,0.613909991733,2.4658486319120314
"C[NH2+][C@@H](c1cccc(OC(C)C)c1)C1CC1
",2.1181,0.8109438425669999,3.5407903574565016
"CNc1nc(CNc2cncc(-n3ccnc3C)n2)cs1
",2.08102,0.7539871685789999,2.8252204174056867
"CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1
",5.1723,0.5249814169529999,1.930778258535472
"COc1cccc(CN(C)C(=O)CN2C[C@H](C)OC[C@H]2c2ccccc2)c1
",3.1156,0.7755285635879999,2.9974375093319785
"CC1=C2C(=O)N=C([C@@H](C)S[C@@H]3N=C(c4ccccc4)CN3N)N=C2S[C@H]1C
",2.8593,0.781481155961,4.823057812178763
"N=C(NN=Cc1ccncc1)NN=Cc1ccncc1
",0.95857,0.442607989545,2.8163447393288554
"O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCc1cccs1
",4.5752,0.635062180788,2.174367733684223
"Cc1ncc(-c2ccc(S(=O)(=O)NC3CCCCCC3)s2)o1
",3.71262,0.837025881035,2.5137233571867568
"O=C(Cc1cccc2ccccc12)N1CC(c2nc(-c3ncccn3)no2)C1
",2.8483,0.544396926627,2.3895456309666034
"CCCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2c1cc(Br)ccc1OC
",3.1153,0.795338153116,3.954159566887384
"Cc1cccn2nc(NCc3nncn3C)nc12
",0.77832,0.747658910265,2.72996276327002
"COc1ccccc1[C@H](C)NC(=O)[C@@H](C)N1CCc2cc(F)ccc2C1
",3.4583,0.872965166662,2.8226854733431512
"CC[C@@H](COC)[NH2+]CCN1C(=O)CCC1=O
",-0.8762,0.6044891045,4.160710986827132
"O=C(NCc1ccc2c(c1)OCCO2)N1CCC[C@H]1C[NH+]1CCCC1
",0.8105,0.86208965236,3.824964494206189
"CN(Cc1nccs1)C(=O)c1cc2c(s1)CCCC2
",3.3556,0.8525709554209999,2.5045437686993424
"CCn1cc[nH+]c1CC(=O)[C@@H]1C[NH+](C)CCN1C
",-1.7376,0.7339148710660001,5.801039932526832
"Cc1cc(-c2ccc(S(=O)(=O)NC3CCCC3)s2)[nH]n1
",2.66752,0.907746889398,2.6494963621930565
"COc1cc([C@H]2CC(=O)N=C3C2=C([O-])OC3(C)C)ccc1O
",1.2364,0.897636599172,3.710707197336885
"C[C@@H](c1ccncc1)[C@H](Cl)c1cc(F)c(F)c(F)c1
",4.5825,0.5677264501579999,3.219940207455884
"COc1cc(NC(=O)[C@@H](C)OC)ccc1S(=O)(=O)N1CCCC1
",1.4531,0.854237626384,2.5004516351019834
"Cc1cc(Cl)c(S(=O)(=O)Nc2cnn(C)c2)cc1[N+](=O)[O-]
",2.09092,0.6847034779960001,2.4422150490035968
"O=C1O[C@H](C(=O)OCc2ccc(-n3ccnc3)nc2)Cc2ccccc21
",2.0922,0.673653469072,2.9447995644316034
"Cn1cc([C@]2(C)CN(C(=O)c3cccnc3OCC(F)F)CCO2)cn1
",1.8468,0.813131348722,3.5045846151775404
"COc1ccc(C[NH+]2CC[C@@](O)(c3ccccc3)C2)cc1Cc1c(C)noc1C
",2.56724,0.674354154839,4.036151070317493
"CN(CC[NH+](C)C1CCCCC1)C(=O)CCn1nnc2ccccc2c1=O
",0.4874,0.783332667898,3.6891477140760616
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@]1(C)CC1(Cl)Cl
",3.73832,0.750287575053,2.8923503147457907
"Cc1ccc([C@@H](C)NC(=O)[C@H](N)c2ccccc2)cc1F
",3.01132,0.897819319622,2.595628487709792
"Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(N)=O
",1.65602,0.923342734236,2.359314442713336
"BrCCc1noc2ccccc12
",2.7652,0.731405866252,2.3039490339353113
"CC(=O)c1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1
",4.3431,0.55141249112,1.7799272285951346
"Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(C(=O)NCC(C)C)C2)cc1F
",3.38892,0.8257978467810001,2.8612038811556744
"Cc1cc(C)c(-c2n[nH]cc2C=O)cc1C
",2.81446,0.776035300986,2.8298117620616186
"CCCC(=O)c1ccn(CCn2cccn2)c1
",2.3676,0.71647124948,2.584426707429253
"COc1ccccc1NCC(=O)N1[C@@H](C)CCC[C@@H]1C
",2.8966,0.91155721657,2.7383551151131678
"C=CCOc1ccc(CN2Cc3ccccc3C[C@@H]2c2nnc(C)o2)cc1Cl
",4.89582,0.531699526795,3.0310935215649284
"CCc1nc2ccccc2n1C1CCN(C(=O)CNC(=O)NC)CC1
",1.6912,0.893688080483,2.3167268591452235
"O=C(CNc1cccc2ccccc12)N/N=C\c1ccccn1
",2.797,0.558963647888,2.0766542526118417
"C[C@@H]1OCC[C@@H]1C(=O)N1CCCCCC1
",1.814,0.666370632642,3.054914963442592
"Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
",4.27522,0.659804827001,2.1946165433933285
"Cc1csc([C@H](C)n2c(N)nc3cc(Br)cnc32)n1
",3.15022,0.768551007217,3.336997878014268
"CC[C@@H](C)C[C@@H](C)NC(=O)N1CCC([C@@H](C)O)CC1
",2.6135,0.8042047019349999,3.330715718847398
"CSc1nc(C(=O)N2CCC(C3=NN=C[C@H]3c3ccccc3C)CC2)cs1
",4.24982,0.694368667147,3.5177556599763147
"CC[C@H](NC(=O)NCCCn1cc[nH+]c1C)c1nccs1
",1.90772,0.7715019079209999,3.9390805375053732
"O=C(N[C@@H]1CCCC[C@@H]1Cc1ccccc1)c1ccnc(F)c1
",3.752,0.8482116935609999,2.802702382838257
"O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)c1cccc(S(=O)(=O)NC2CCCC2)c1
",4.7114,0.476613293557,2.3873813535540087
"Cc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1
",4.3886400000000005,0.392648096187,2.59981610027231
"COC(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1cccc(Cl)c1C
",3.95272,0.853542433236,2.624893427975122
"Cc1nn(C(N)=S)c2c1[C@H](c1ccc(F)cc1)C(C#N)=C(N)O2
",1.6405,0.777615031485,3.31791537136572
"COc1ccc(C)cc1[C@@H](C)NC(=O)CNC(=O)/C=C/c1cccnc1
",2.40542,0.749449660183,2.6127253949457163
"C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",3.2998,0.897772542146,3.9317529127530566
"CO[C@H](C)C(=O)Oc1ccccc1-c1nc2ccccc2s1
",3.9036,0.523330498502,2.5558945599742473
"CC[NH2+]Cc1ccc(O[C@H]2CCO[C@@]3(CCSC3)C2)cc1
",2.2034,0.908163703879,4.832495227663119
"CCn1nc(C)c(C[NH+]2CCC[C@@H]2c2nncn2C)c1C
",0.56834,0.91225899213,4.664700690200463
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1Cc1cccc(C(N)=[NH2+])c1
",-1.5976,0.487017203757,5.120605338039872
"Cc1nnc(CN(C)C(=O)N[C@@H](C)CCc2ccc(F)c(F)c2)n1C
",2.56442,0.8680950767389999,2.8980115469150065
"CN(C)C(=O)c1cc(NC(=O)CSCc2ccccn2)ccc1F
",2.7944,0.867379236212,2.1191439406145864
"O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CCC[C@@H]1O
",2.6941,0.7730750972939999,3.313519258292107
"COc1ccc(Cl)cc1CNC(=O)c1cc(F)c(F)cc1Cl
",4.2102,0.8091392652349999,1.8929748956482972
"O=C(C1=C([O-])C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2
",3.2202,0.522148685934,3.0901570047866453
"Cc1ncsc1CN1C[C@H](C)O[C@H](c2ccsc2)C1
",3.47502,0.847501934579,3.528365366143351
"Cc1cc(C)cc(C(=O)NNC(=S)Nc2cccc(C)c2C)c1
",3.55168,0.56921658599,1.9993441685782292
"CC1=NC(S)=C(C#N)[C@H](c2ccsc2)C1C(=O)OCc1ccccc1
",4.33078,0.618347150357,3.4336358120506714
"COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3ccccc3n2)c1
",3.4274,0.698792213776,2.321017383667844
"CC(=O)c1ccc(NC(=O)c2cc(C3CC3)on2)cc1C
",3.31532,0.858591885537,2.2344364586284553
"CCc1nc(SCC(=O)N2CCOCC2)c(C#N)c2c1CCCC2
",2.34538,0.7846360682260001,2.6148187571672756
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@](C)(CC)C(=O)[O-])C1
",-0.1103,0.7362484530940001,3.450437335758295
"CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(C)c1
",4.15094,0.595704384023,2.7646598019881488
"Cc1oc(-c2ccsc2)nc1C[S@](=O)Cc1ccc(C#N)cc1
",4.0321,0.6765600069609999,3.1337484382987872
"CCC[NH2+][C@@H]([C@H]1CCC[C@H](S(C)(=O)=O)C1)[C@@H](C)OC
",0.9667,0.771349459273,4.9439151033743896
"Cn1cccc1[C@H](CNC(=O)NCc1ccccc1)[NH+](C)C
",0.7101,0.7356009693600001,3.4574331278579766
"O=C1CCCN1C1CC[NH+](C/C=C/c2ccccc2[N+](=O)[O-])CC1
",1.2777,0.660628495981,3.6070582220502185
"NC(=O)C[C@H](NC(=O)c1csc(Br)c1)C(=O)[O-]
",-0.7657,0.775634209076,3.3321788835291453
"CCO[C@@H]1C[C@@H](NC(=O)NC[C@H](O)c2ccccc2F)C12CCCC2
",2.8961,0.732699486072,4.008104544275996
"C[C@@H]1CCC[C@@H](C(=O)N2CCN3C(=O)NC[C@@H]3C2)[NH2+]1
",-1.2732,0.6562642595579999,4.657570469978619
"CC(=O)Nc1cccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)c1
",3.539,0.745931509444,2.192156412540584
"CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc1
",3.4017,0.722237562569,3.4545764103267604
"O=C(Cn1nnc(-c2ccccc2)n1)N1CCOCC1
",0.1989,0.818370188308,2.045564556799521
"CCCn1ccc2ccc(NC(=O)N[C@H]3CCC[C@H]([S@@](=O)CC)C3)cc21
",4.2526,0.7605091830940001,3.619680329847077
"CC(=O)N1CC(C(=O)c2cccs2)=C(c2ccccc2)N1
",2.7088,0.882346089032,2.7891459281244777
"CO[C@@H]1CCCC[C@H]1NC(=O)NC1(c2cccc(Cl)c2)CC1
",3.5859,0.867730381592,3.148142613101326
"COc1cc(/C=N\Nc2nc(C)cc(C)[nH+]2)ccc1OCC(N)=O
",0.83124,0.585726349219,3.1892491070899034
"CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1
",4.0072,0.5280015993899999,3.2270959810889512
"CCC(=O)Nc1cccc(NC(=O)COc2cccc(C)c2C)c1C
",3.97786,0.806646056063,1.876193711093029
"N#Cc1ccc(C[NH2+]CCCc2ccccc2)cc1
",2.25448,0.7877263420020001,2.790936580887156
"COC(=O)c1c(C)nc(C)c2c(=O)n(-c3nc(C)n[nH]3)ccc12
",1.21566,0.722085351625,3.097678234512295
"Cc1ccc(CNc2ncnc(N[C@@H](C)c3ccccc3)c2[N+](=O)[O-])cc1
",4.47842,0.454212254948,2.5697347270630755
"CCO[C@H](C)C(=O)NCC[NH+]1CCC(OC)CC1
",-0.7787,0.6594898425810001,4.370990804603581
"C[C@H]1CC[C@](C#N)(C[C@@H]2CSc3ccccc32)C1
",4.59598,0.738877250288,3.974745828185663
"CCc1nn(C)cc1C(=O)N(C)C1CCC(NC(=O)OC(C)(C)C)CC1
",2.8904,0.8839640461820001,2.639733665287837
"COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(Br)cc2)c(OC)c1
",4.0515,0.466904682952,2.969710967161449
"CCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)cc2cccnc21
",2.355,0.776272210637,2.0174315178667825
"C=CCCCN(C)C(=O)c1cc(Br)c2c(c1)OCCO2
",3.2585,0.6001085911140001,2.551219641545284
"CCC(=O)N1CCC([NH+](C)[C@H]2CCCc3nc(C)sc32)CC1
",1.74462,0.92739018282,4.453522265706786
"C[C@H](O)CNC(=O)C(=O)NCC1(c2ccccc2)CCOCC1
",0.348,0.698576372491,2.8250295894553243
"COc1c(F)cc(NC(=O)NC2(c3cccc(Br)c3)CCC2)cc1F
",4.9368,0.717417005149,2.4544933766448693
"CCn1cc(NC(=O)c2ncccc2C(F)(F)F)ccc1=O
",2.5343,0.945556734697,2.357628741802141
"O=C(N[C@@H]1CCCC[C@H]1OC1CCCC1)c1ccc(N2CCCC2=O)cc1
",3.8136,0.8309391546639999,3.0087553914498626
"COc1cccc(OC)c1C(=O)Nc1ccc(C#N)c(Cl)c1
",3.48118,0.916375197332,1.923094857817274
"CCOc1ccccc1NC(=O)COC1=C[C@@H]2[NH+]=c3ccccc3=C2C=C1
",0.4274,0.801076272661,3.6921926160095717
"CC(C)CC(=O)Nc1ccc(OCc2cccnc2)c(Cl)c1
",4.2986,0.828031004168,1.8822285681048712
"C[C@@H](CCO)SCc1csc(-c2ccsc2)n1
",3.8757,0.845973711324,3.1162453199498685
"C#CC[C@H](C)OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",1.1166,0.44432419803,3.54082627289449
"C[C@H]1CCCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C1
",3.0096,0.804805857404,3.0096483103068925
"O=C([O-])[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])c(F)c1)C1CC1
",-0.6742,0.569371571118,4.182676901321704
"COc1ccc(C[NH2+]CCCN2CCCC2=O)cc1Br
",1.5336,0.7714614170290001,3.1798404917477123
"COc1cc(C(=O)[O-])ccc1-c1ccc(O)c(F)c1
",1.5704,0.918303415216,2.3896368133470034
"Cc1ccccc1CC(=O)Oc1cccc(C(=O)[O-])c1
",1.50662,0.628960307587,2.261899311874954
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Oc2ccc(C)cc2C)C1
",0.30674,0.8614744292350001,4.311041728499782
"Cc1[nH]nc2c1[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
",3.64742,0.798484314392,3.394055013605473
"Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccnn1C)n2C
",2.33124,0.693239663267,2.697215503721294
"CCOc1ccccc1/C=N/NC(=O)[C@H]1N=NC2=C1CCCC2
",3.1979,0.659404948947,3.3484616728254544
"Cn1cc[nH+]c1N1CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1
",1.3632,0.624278594284,3.2878213229337607
"O=C(NCCc1nccs1)c1cc2cc(C(F)(F)F)ccc2s1
",4.3491,0.723453331851,2.43308012800342
"CC(C)[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]2C)CC1
",0.5565,0.779297025962,4.735351396067782
"Cc1ccc2c([O-])c(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cnc2n1
",1.31332,0.690042907608,2.6776311926072527
"O=C(CCCSc1ccccc1)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",2.0845,0.655568417432,4.516139917252675
"O=C1OCCN1CC[NH+]1CCC(c2ccc(F)cc2)CC1
",1.0402,0.912226273323,3.5864183997512113
"CN(C)C1=N/C(=N\c2ccc([N+](=O)[O-])cc2)c2ccccc21
",2.9949,0.624657818853,2.611409461405118
"COc1ccc(NC(=O)CSc2n[nH]c(NN=C3CCCCCC3)n2)cc1
",3.6662,0.369555616244,2.4865559521009235
"COc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCCC2)c(OC)c1
",3.96288,0.689822541725,2.853423594974116
"C[NH2+][C@H](COC)C1(c2ccccc2)CCCCC1
",2.0967,0.851645907551,3.5783448282722206
"Clc1ccc(Cn2cc(NCc3cccc4cn[nH]c34)cn2)cc1
",4.0732,0.555462028574,2.350161298031189
"Cc1ccc([C@@H](O)C[NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)cc1
",2.63062,0.677483570608,3.7731022336018585
"C[C@@H]1[NH2+]C[C@]2(CCC(C)(C)c3ccccc32)O[C@@H]1C
",2.3239,0.7619725677979999,4.957640014047469
"CC[C@@H]1CCCC[C@H]1[NH2+]C1C(C)(C)C1(C)C
",2.9532,0.751775764155,4.404469113751381
"Cc1cnc(CNC(=O)N2CCC(OC[C@H]3CCCO3)CC2)s1
",2.32112,0.895349236192,3.078569135512022
"CC(=O)NC[C@H]1CCC[NH+](Cn2nc(N(C(C)=O)C3CC3)sc2=S)C1
",0.57789,0.7174661120270001,4.660740866457379
"CCc1ccccc1OCC(=O)N1CCC[C@H]1Cc1ccccc1
",3.8615,0.781873729435,2.33102356721707
"Cc1cc(O)c(C(C)C)cc1NC(=O)CCc1ccco1
",3.98832,0.788689444625,2.162028235816784
"CCc1cc(N2CCC(NC(=O)C3C[C@@H](C)O[C@H](C)C3)CC2)ncn1
",2.3276,0.907360325373,3.3539287697971503
"COc1ccc([C@@H](O)[C@@H](C)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1
",2.8714,0.7849915296459999,2.9852634866126446
"CCC(=O)Nc1cccc(NC(=O)/C=C/C2CC2)c1
",2.9398,0.790434852631,2.087691033510003
"CCCO[C@@H](C)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
",3.3305,0.861441805179,2.902081908905956
"CC[NH+](CCO)Cc1nnc(-c2cccs2)o1
",0.1952,0.791913083768,4.20934547693574
"OC[C@@H]1O[C@@H](c2ccccc2)O[C@H]1[C@@H]1O[C@@H](c2ccccc2)O[C@@H]1CO
",1.9366,0.8555083972579999,3.5836917879886183
"C[C@H]1CN(C[C@@H]2CCCN2C(=O)CCn2cnc3ccc(Br)cc3c2=O)C[C@H](C)O1
",2.6493,0.660415051149,3.479367052404962
"C[NH2+]C[C@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]
",-2.4434,0.59703519109,4.621701779184988
"O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
",3.7987,0.7634097453650001,2.5391875386589438
"Cc1nc(-c2cccnc2)sc1[C@@H](C)[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",1.85702,0.902764863331,4.3503242399463815
"COc1cc2c(cc1NC(=O)C=C1CCSCC1)oc1ccccc12
",4.9865,0.6460571210189999,2.717315725112364
"Cc1cccc(OC[C@@H](O)CNC(=O)Cc2ccc(F)cc2F)c1
",2.37182,0.817256448882,2.4513216383996177
"COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1
",3.01362,0.7604828234219999,1.6406262429040446
"O=C(N[C@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccccc1SCc1cccs1
",4.7278,0.723032804762,4.1611743297521
"CC[C@@H](C)N1C(=O)CN(C2CCC(C)CC2)C(=O)[C@@H]1c1ccc(F)cc1
",3.9148,0.789451558538,3.2487608421524237
"C[C@@H]1CC[C@@H](C)[NH+](Cc2nc3c(F)cccc3[nH]2)C1
",1.9053,0.856439097782,4.599714059722209
"Cc1cc(Br)ccc1-n1c(=S)[nH]c2cnccc21
",4.15401,0.656951952779,2.4407538875303767
"CC(=O)N1N=C(c2cccc(C)c2)O[C@@H]1c1c(C)[nH]c2ccccc12
",4.02384,0.7421642279649999,3.012970558450281
"CCn1cc([C@@H](NC)[C@@](C)(CC)[NH+]2CCCCC2)cn1
",1.401,0.8339968069410001,4.808085609618662
"CSCC[C@H]1N[C@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12
",3.49974,0.524648702078,4.401424819319015
"CCCCc1noc([C@@H](C)[S@@](=O)Cc2cccnc2Cl)n1
",3.4705,0.712372425373,3.719747626315197
"CCC(CC)C(=O)N(C)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
",4.4049,0.758805640788,4.118832448002786
"COc1ccc(OC)c(/C=N/Nc2nnc(SC(C)C)[nH]2)c1
",2.7684,0.460656853656,2.8424504043331598
"C[C@H](N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccc(Br)s1
",2.2268,0.8725046190569999,4.6421954732701085
"C[C@](O)(CNC(=O)NCC1(Sc2ccccc2)CC1)c1ccco1
",3.1112,0.7108067594480001,3.4727806712894687
"Cc1cccc(COc2ccc3c(c2)CCC[C@H]3[NH3+])n1
",2.58832,0.928380091279,3.1751915453558888
"Cc1nn(C)c(C)c1CC(=O)N[C@H](C)[C@@H]1CCCO1
",1.26314,0.901901938162,3.1063138760949367
"CCc1ccsc1CNC(=O)N(Cc1ccccc1OC)C1CC1
",4.1933,0.785768934106,2.429938460098615
"C[C@@H](Cc1ccco1)[NH2+][C@H](C)C(=O)N1CCCC1
",0.7849,0.8545320947789999,3.8599353533413114
"CCC[NH+](Cc1ccc(Br)cc1N)C(C)C
",2.2346,0.800963606445,4.140216483655882
"COC(=O)C1CCN(C(=O)c2sc(C(C)(C)c3ccccc3)nc2C)CC1
",3.80262,0.7272617412569999,2.3936502695303297
"CCn1cccc1C(=O)N(C)c1snc(C)c1C(=O)[O-]
",0.91302,0.851520839934,3.431154256929899
"COc1cccc([C@@H](CNC(=O)[C@@H](C)n2cncn2)[NH+]2CCCC2)c1
",0.3839,0.778516897874,4.251711435019253
"C[C@H](C(=O)[O-])n1nnnc1-c1csc(I)c1
",0.3171,0.762610018433,4.072164832980977
"NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(N3CCCC3)nc2)c1
",1.7206,0.865982917602,2.075691675737083
"Cc1cnn(CCC(=O)N2CCCC[C@H]2c2nc(C)cs2)c1
",3.10034,0.859220372985,2.9606879665676544
"CCOc1ncccc1C(=O)N(C)c1ccc(C)cc1C
",3.37374,0.847497105027,2.1196637795833624
"Clc1nccn2c([C@@H]3CSc4ccccc43)nnc12
",3.0153,0.682879916726,3.357814926531788
"CCO[C@@H]1C[C@H]1C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1
",2.4737,0.840063367285,3.052037734054206
"COc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(Br)c1OC
",3.7566,0.574959462681,2.8152227455226697
"O=C(N1CCOCC1)N1CCCC[C@H](Nc2nccc(C(F)(F)F)n2)C1
",2.214,0.8631826772010001,2.9600454501959104
"C=C1C=CC(NC(=S)NC)=CC1
",1.4803,0.6035462844330001,3.640857645323922
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C2
",4.1928,0.637832869046,3.986565170727121
"Cc1cc(C[C@H](C)N[C@H](C)c2oc3ccccc3c2C)n[nH]1
",4.05454,0.719301153752,3.347026980346984
"COc1ccc(S(=O)(=O)Nc2ccc(Cn3ccnc3C)cc2)cc1C
",3.35764,0.707488927896,2.0542779615395297
"CN(Cc1[nH+]ccn1C)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
",1.1683,0.847217440264,3.3166985853484263
"CC(C)(C)c1csc(C[C@H]2CC[C@H](Br)C2)n1
",4.5467,0.698433755938,3.616271261603529
"CCN(CCO)C(=O)[C@@H]1CCC[NH2+][C@H]1C
",-0.8109,0.6741291636910001,4.470355043725325
"Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCCN1C(=O)CCc1ccccc1
",4.5994199999999985,0.5477471745100001,3.0353818701714825
"C[C@H]1CN(C(=O)CCCC[NH3+])C[C@@H]1C
",0.513,0.672202008135,3.962139165101549
"CC(=O)N[C@H](C)C(=O)Nc1cccc(C[NH+]2CCC(C(N)=O)CC2)c1
",-0.5701,0.576386409147,3.744071363952188
"CC#CC(=O)N1CCC2=NN=C(c3cccc(OC)c3)[C@H]2C1
",1.7257,0.78623114075,3.649435219314906
"O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(N2CCCCC2=O)cc1
",3.1489,0.734338151249,2.1631644233764824
"Cc1nc(Br)ccc1NC(=O)C(=O)NCc1ccon1
",1.39542,0.6575721606880001,2.7088407953914384
"O=C1N[C@H](c2ccccc2F)c2c1oc1ccc(Br)cc1c2=O
",3.5274,0.6927265945209999,2.8818392935973343
"CC(C)(C)C(=O)Nn1cnnc1
",0.3943,0.674016782303,3.053648292177068
"Cn1nccc1C(=O)N1CCCC[C@@H]1c1cc[nH]n1
",1.5106,0.897093044075,3.405295231227093
"CC(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
",1.9035,0.849575628863,1.79539271846836
"Cc1ccc2[nH]c(C(=O)N3CCC[C@@]4(C3)C(=O)Nc3ccccc34)c(C)c2c1
",3.91084,0.6566451027269999,3.432338301885996
"COCc1nnc(NC(=O)c2cnc3sccn3c2=O)s1
",1.0062,0.779890054254,2.621932851201402
"C[C@H](CCO)CNC(=O)N[C@H](c1nccs1)C1CC1
",1.9119,0.719675923338,3.385818286053629
"C[C@]1(C(=O)Nc2ccn(-c3ncccc3Cl)n2)CCCO1
",2.4283,0.945211142133,3.2113820759669114
"C[C@@H]1C[C@H]1C(=O)c1ccc(F)c(Br)c1
",3.4269,0.7263525205429999,2.8274626140565764
"CC(C)(CSC[C@@H](NC=O)C(=O)[O-])C(=O)[O-]
",-2.6398,0.494529933122,4.501424154147616
"CCc1ccccc1NC(=O)[C@@H]1CC(=O)N=C(N2CCN(Cc3ccccc3)CC2)N1
",2.2498,0.779247180078,2.8926606206756027
"COC(=O)[C@@]1(F)CCN(C(=O)c2cc(Br)ccc2C)C1
",2.4847200000000003,0.77405412397,2.972413738105669
"CCn1c(S[C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)nc2ccccc21
",3.862,0.478502885486,2.8897660956944424
"CCCN(CC(C)(C)C[NH3+])C(=O)c1ccc(C#N)cn1
",1.07358,0.853783600721,3.1255337441093864
"[NH3+]CC#Cc1cc(F)cc(Cn2ccnc2)c1
",0.6639,0.770537242791,3.2158028455768197
"CC[C@@H]1CCCC[NH+]1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
",2.3943,0.857766774842,4.29665467834967
"Cc1ccc2c(C)c(C(=O)Nc3cnn(CC[NH+](C)C)c3)oc2c1
",1.64294,0.755054229567,3.149239922244899
"O=C(NC1CCCCCC1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(F)c(F)c1
",2.6059,0.773438078635,3.3437784170671314
"CN[C@@]1(C#N)CCC[C@@H]1CCOCC(C)C
",2.33098,0.705146029431,3.968775457407725
"O=C(COC(=O)c1ccc2ccccc2n1)NC(=O)NCc1ccccc1
",2.4176,0.678717491871,1.927605843494828
"O=C(c1ccnc(-n2cncn2)c1)N1CCC(OCc2ccccc2F)CC1
",2.6228,0.6772051598119999,2.4173054808727947
"CCc1nncn1CCNC(=O)N1CCNC(=O)[C@@H]1C(C)C
",0.0065,0.824011273554,3.3425056210443245
"C/[NH+]=C(/NCCCc1nc2ccccc2[nH]1)N1CCC[C@H](C)C1
",0.8834,0.452936316203,3.429234347911562
"C[C@@H](C[NH+](C)[C@H]1CSCC(C)(C)C1)C(=O)[O-]
",-0.5812,0.7503337908869999,5.80898428751672
"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
",4.2667,0.666129275684,4.061800786473147
"COc1cccc(NC(=O)Nc2ccc(OC)c(OC)c2)c1
",3.3564,0.8716614453110001,1.5793461859708753
"NC(=O)C1(C(=O)N[C@@H]2CCC[NH+](C3CCCCCC3)C2)CC1
",0.1382,0.523541833838,4.519376359999589
"CC[C@@H](C[NH3+])C(=O)N1CCO[C@H](C#N)C1
",-0.99452,0.68442540131,4.429498758547089
"Cc1ccccc1CC(C)(C)NC(=O)NCCn1cc[nH+]c1
",1.93112,0.846191113887,3.3805119427946977
"N#Cc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1
",4.2427800000000016,0.7309694335439999,1.6997504985580978
"O=C(NC1CC1)c1cccc(NC(=O)c2cc(Br)ccc2F)c1
",3.7327,0.8288273916009999,1.7897328018199892
"COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(-n4nc(C)cc4C)nn3)n2)cc1
",1.94144,0.464612437299,2.4768004562000847
"N#CC(C#N)[C@H](C1=C(O)N=[NH+][C@H]1c1ccccc1)c1ccc(F)cc1
",2.62996,0.8973873595899999,4.210362139244603
"N#CCN(CC(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1
",2.48748,0.76396958359,2.1497298566773573
"CC[C@@H]1CC(=O)N(CCCC(=O)c2cccs2)C1
",2.9695,0.73433973829,2.837517591933897
"CC[C@H](Nc1nccc(C2CCCC2)n1)c1ccncc1
",4.0924,0.863431792836,2.8811831677783264
"O=C(NC[C@H](O)c1ccc2c(c1)CCO2)c1cc(Cl)cc(Cl)c1
",3.3917,0.8694454807850001,2.6280648557275117
"CS(=O)(=O)[C@@H]1CCC[C@H](Nc2cc(F)cc(F)c2)C1
",2.7325,0.925688799689,3.1586070713612098
"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nnc2n1CCC2
",3.0128,0.937401329568,2.6367046227393462
"O=C(NC1CC1)c1ccccc1NC(=O)c1nccn2ccnc12
",1.8738,0.772556178407,2.282115747133832
"COC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc(C(N)=O)c1C
",1.93882,0.7680413427959999,2.2537339618380208
"CC[C@H](NC(=O)c1ccc(Br)c(F)c1)C(=O)OC
",2.2696,0.868435199261,2.420758881526659
"O=C1c2ccccc2N[C@@H](c2cccc(Cl)c2)N1CCCN1CCOCC1
",3.6288,0.831125146972,2.7308243589501746
"CCN(CCC(=O)OC)c1cncc(C(N)=O)n1
",-0.0351,0.734459365617,2.560995017828649
"CCc1cc2c3c([nH]c2cc1S(=O)(=O)Nc1cc(OC)ccc1OC)CCCC3=O
",4.0673,0.594161856289,2.5727273294414883
"CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(OCC(F)(F)F)nc1
",2.4525,0.806313449587,3.3215748454026954
"Cc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1
",3.2536400000000003,0.518854204644,3.0677305428882207
"Cc1ccc(Cc2nnc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1
",3.05822,0.532675596292,2.142001215035385
"CCc1ccccc1Oc1ccc([C@H](C)[NH3+])cc1F
",3.4833,0.8775440791529999,2.9122318402784195
"O=S(=O)(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccccc1F
",1.117,0.8396584531110001,3.9500945921449397
"Cc1cc(NC(=O)C(=O)NCc2cccc(C(N)=O)c2)ccc1N(C)C
",1.41482,0.713597604521,2.084896661728015
"O=C(NCc1ccc(OCc2cccnc2)cc1)NNc1cccnn1
",2.2769,0.566362513061,2.3040838351180066
"COC(=O)N1CCC[C@H](C(=O)NC[C@H](C)c2nc(-c3ccccc3)no2)C1
",2.4347,0.8654865432909999,3.0114203265147967
"C[C@H](OC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)N1CCNC1=O
",1.4614,0.579878902015,3.322398820428349
"Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cnccn4)CC3)cnc21
",-0.7312,0.638141340581,2.474948874079045
"O[C@@H](c1ccc(Cl)cc1F)c1cscc1Br
",4.3848,0.832890700521,3.168073923890069
"Cc1cc2c(-c3ccccc3F)nc(Cl)nc2s1
",4.459219999999998,0.587736179906,2.33020185133128
"Cc1c[nH+]c2c(c1)NCC(C)(C)N2C
",1.4494200000000002,0.680674373901,4.405044553303473
"C/C=C(/C)C(=O)NCCNC(=O)CC1CCCCC1
",2.1554,0.573461715085,2.321314836122484
"Cc1cc(C)cc(S(=O)(=O)N2CSC[C@H]2C(=O)[O-])c1
",0.11694,0.8129884786480001,3.368536629828492
"Cc1cccc2[nH]c(CCC(=O)NC(C)(C)c3ccc([N+](=O)[O-])cc3)nc12
",3.76362,0.497041289843,2.4395862695303308
"CC1(C)CC2=C3C(=O)N(c4ccccc4)C(=S)N=C3S[C@H]2CS1
",4.0441,0.681965118169,3.945422015490825
"Cc1cccc(CN(C)C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)n1
",0.46272,0.8760860728990001,5.171310156000716
"CC(C)C[C@H](C)OCc1cc(F)cc(C#CC[NH3+])c1
",2.3703,0.815059518477,3.620723907935
"CC(C)=CC(=O)NCCCNC(=O)c1cnc2cccnn2c1=O
",0.2918,0.5990110925100001,2.562001805138124
"CC(C)(C)C(=O)NC[C@H]1CCCN(C(=O)[C@H]2SCCc3ccccc32)C1
",3.4179,0.863952743336,3.3900306788226033
"CCn1nc(C)c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1C
",1.10684,0.886548868051,3.1419424449678512
"O=C([O-])C[C@H]1CN([C@@H]2CC(=O)NC2=O)CCO1
",-2.7577,0.564260711415,3.9074059950857833
"CON(C)C(=O)CN1CC[NH+](Cc2ccco2)CC1
",-1.0001,0.731249595891,3.892754071729645
"CC[C@H]1CCC/C(=C(\C)C(=O)[O-])C1
",1.653,0.6127105488800001,3.7607357879611527
"Cc1nn(C)c2c1nc(CCCl)n2[C@H]1CCC[C@H](C)[C@@H]1C
",3.85672,0.7815597177310001,3.8706813272576235
"CC(C)Cc1ccc([C@H](CC[C@@H](C)O)C(=O)[O-])cc1
",1.8796,0.8219173561800001,3.313862083543598
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@H](O)CO
",1.5734,0.601669224458,4.610131252262637
"O=C(Cn1cnc2onc(-c3cccc(F)c3)c2c1=O)NCc1ccccc1Cl
",3.1604,0.535880264567,2.3561978223553304
"COc1cc(C#N)ccc1OCc1nc(Cc2ccccc2)no1
",3.11968,0.684573981061,2.0863323644295804
"CC(C)[NH+]1CCCN(C(=O)NCc2ccc(Br)s2)CC1
",1.7192,0.851898843499,4.036839745431675
"NC(=O)c1cnc(NCc2c(F)cccc2OC(F)F)c(Cl)c1
",3.1865,0.8302895476090001,2.443436476270538
"CC1(C)Cc2cc([C@@H](O)[C@]3(C)CCCO3)ccc2O1
",3.0026,0.880861497658,3.747061827417925
"C[C@H]1CN(Cc2nc(N)nc(N(C)C)n2)CCO1
",-0.2595,0.82054284382,3.0086898815266574
"O=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1cncc(Br)c1
",1.4313,0.874630011825,3.9687787483370585
"CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
",3.27854,0.710482709335,2.7456397232098144
"Nc1ccc(Cl)c(SCc2ccc(F)cc2Br)c1
",5.1161,0.592292930755,2.194646810607299
"Cn1nc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1-c1ccncc1
",2.5404,0.7046662747579999,2.5188455334056936
"Cc1cn(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cn1
",0.8734200000000001,0.710274584733,2.69247243874808
"Cc1cc(F)cc(Nc2nc(C)nc(Cl)c2C)c1
",3.93796,0.807797940537,2.3439099314864205
"C[NH+](C)CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2ccc(S(C)(=O)=O)cc2s1
",2.5099,0.597858760542,3.0875751321738267
"C[C@H]1C[NH+]2CCC[C@H]2CN1C(=O)[C@@H]1C[NH2+]C[C@H](C)C1
",-1.5162,0.630800028469,6.264799392773664
"Fc1cccc(CN2CCN(Cc3cnc(-c4ccccc4)[nH]3)CC2)c1
",3.5336,0.746604486875,2.096986732220904
"C=CCNC(=O)COc1ccccc1C
",1.67602,0.748612336572,1.7852781737489725
"COc1ccc(OC)c(/C=C2/SC(=S)N(N3CCOCC3)C2=O)c1
",2.1522,0.599804968398,2.6328599533112858
"C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(Cl)c(F)c1
",1.3894,0.8351776246320001,3.9046367643165536
"CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cn(C)nc1OC
",3.0913,0.59900530209,2.377774949692272
"C/C=C/c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
",3.7092,0.692965857898,2.2667425950671927
"C/[NH+]=C(/NCCCc1nc2c(s1)CCCC2)N[C@@H]1C[C@H]1C
",0.6085,0.432252374372,4.162739203890164
"O=C(Nc1ccc2c(c1)OCO2)c1coc(NC(=O)c2cccs2)n1
",2.9694,0.736860818302,2.3866107725307004
"O=C(C[NH+](CCO)C1CC1)NC(=O)NCc1cccs1
",-0.8865,0.552513344172,4.0350743608162905
"CCN[C@@H](Cc1c[nH+]ccc1N)C(C)(C)[NH+](C)C
",-0.4734,0.6657397317279999,5.256015612295887
"COc1ccccc1[C@H](C)CNC(=O)Nc1nc(C(C)C)nn1C
",2.8723,0.846089632607,2.9657568539303565
"O[C@H](C[NH2+]C1COC1)c1cccc(F)c1
",-0.1787,0.750645454357,3.8927900358771215
"CC(=O)c1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)cc1
",4.185,0.672420753158,2.0011719442615132
"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1cc(S(N)(=O)=O)ccc1F
",0.8919,0.8441821828749999,3.0910927686344625
"Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1CCC(=O)NC1=O
",1.903,0.791691512497,3.064371313863244
"O=C(C1CC1)N1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1
",1.1407,0.821340856504,2.5693805603830207
"CCO[C@H](C)CN(C)c1nc(-c2cccnc2)nc2c1CCN(C(C)=O)C2
",2.3044,0.779317906109,3.251862231137948
"COc1ccc(NC(=O)c2nnc(C(=O)NCC[NH+]3CCCC[C@@H]3C)s2)cc1
",0.9861,0.648446817627,3.9794396665821963
"c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1
",3.9131,0.517278899131,2.371848774638181
"COc1ccc(Cl)c(NNC(=O)c2cc3cccc(F)c3o2)c1
",3.9908,0.6832259141879999,2.2484491220862597
"O=C(Nc1cccc(NC(=O)N2CC[C@@H](CCO)C2)c1)c1ccoc1
",2.7681,0.773413319243,2.6919908455575388
"CCn1nc(C)c(NC(=O)N[C@H](C)c2cccc(Cl)c2)c1C
",4.0559400000000005,0.859622385993,2.5421518127214995
"CCS(=O)(=O)C[C@H](C)N(C)Cc1cccnc1C
",1.64502,0.7950268940909999,3.0339271507574272
"O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)[O-]
",-0.1472,0.483723905729,4.567625504025519
"O=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)C1(c2ccccc2)CC1
",2.792,0.925720123176,4.199412789725051
"Cc1ccc([C@H]2Cc3cc(C(=O)Nc4cccc([N+](=O)[O-])c4)ccc3C(=O)O2)cc1
",4.6097199999999985,0.373061417786,2.6427685968702197
"Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc12
",3.17652,0.629417528004,2.3918826138289173
"CCCC(=O)N1CCC[C@@H]1C(=O)OCc1ccsc1
",2.5824,0.777419537894,2.691787911879773
"COC(=O)c1cccc(C(=O)Nc2cc(C(C)C)c(O)cc2C)c1
",3.86292,0.639106313195,1.9687357625698996
"O=C(/C=C1\Sc2ccccc2NC1=O)NCCCN1CCOCC1
",1.4532,0.629471067762,2.4767622545394694
"Cc1nc(C)c(C(=O)NC[C@@]2(O)CCc3ccccc32)s1
",2.3237400000000004,0.91568114109,2.9711709416774728
"COc1cn(CC(=O)Nc2nc3c(s2)CCCCC3)c(C)cc1=O
",2.52942,0.861380350672,2.523959953311284
"O=C(NCCCCN1CCOCC1)N1CCN(c2nccs2)CC1
",1.0871,0.786236604499,2.2893552308589253
"Cc1cc(C)c(CNC(=O)[C@H]2Cc3ccccc3S2)c(=O)[nH]1
",2.32494,0.915025705441,2.9519346166917253
"O=C1O[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)Cc2ccccc21
",1.9546,0.6931648103470001,2.6437118948796083
"CON(C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
",1.7239400000000002,0.7890390489300001,2.245928606720732
"Cc1c(C)c(C)c(C[NH2+][C@@H](C)CC(N)=O)c(C)c1C
",1.556,0.839467790995,3.8703137098912848
"CC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(Cc4cccnc4)C3)cc(=O)[nH]2)CC1
",2.9065,0.792934668733,3.157674535973788
"COCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2OC)c1C
",3.95902,0.556148645028,2.4955949847070453
"Cc1cn(-c2ccccc2)nc1NC(=O)c1cccc(F)c1Cl
",4.22552,0.7502284253039999,2.194630187175017
"O=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1coc(-c2cccs2)n1
",3.0695,0.407039360478,2.5104570054074102
"COc1ncccc1C[NH2+]C[C@H]1CCCC[C@H]1CCl
",2.1988,0.815506766295,4.11916564586363
"C[C@@H](Nc1ncccc1C#N)c1ccc(S(C)(=O)=O)cc1
",2.52988,0.936386484826,2.582732632996091
"CC(C)c1ocnc1COc1ccc(S(=O)(=O)c2ccccc2)cc1
",4.2098,0.634596743252,2.3852068158082784
"CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C(=O)NC3CCCCCC3)C(C)C)cc2C[C@H]1C
",3.1260000000000003,0.643847070305,3.1366556671508903
"COc1ccc([C@@H]([NH2+][C@H]2CCN(C(C)=O)C2)C2CC2)cc1
",1.3305,0.8985627028669999,3.8702600122343616
"C[C@H]1CN(C(=O)CN2CCCOC2=O)CC[C@H]1c1ccccc1
",2.4809,0.859876297676,3.064071300487772
"CSc1ccccc1[C@H]([NH3+])Cc1ccc2ccccc2c1
",4.0874,0.6943050311329999,2.9870213445671645
"COc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1OC
",4.2041,0.66478988907,3.390927226767809
"CC(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)cc1C
",3.36982,0.811590738283,2.3930581825549506
"CCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](C)S2)cc1
",2.0267,0.6795566279109999,3.314941758033619
"Cc1nn(C[NH+](Cc2ccc(F)cc2F)C2CC2)c(=S)n1CC(=O)N(C)C
",1.29391,0.726140173899,4.103391308837464
"Cn1ccnc1[C@@H](NC(=O)N1CCC2(CCCCC2)C1)c1ccc(F)cc1
",4.0144,0.855700319804,3.394207843321709
"Cc1ccc(C(=O)CSc2cc(C#N)ccn2)cc1
",3.2367,0.620737346419,2.088579712755287
"CCOC(=O)c1ccc(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)[O-])cc1
",3.0751,0.6080800543639999,3.9348887753255664
"O=[S@@](Cc1ccc(F)cc1)C[C@H]1CCCCO1
",2.6435,0.824669217574,3.0971989941839504
"CCNC(=O)c1ccc(N[C@@H]2CS[C@H](C)C2)c(C)c1
",3.05062,0.878966314994,3.24940232088672
"Cc1c(C(=O)Nc2ccc3[nH]ccc3c2)cnn1C(C)C
",3.50602,0.754389058764,2.3347601784504235
"COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1
",4.341080000000002,0.552855959313,2.4786481972454344
"CC(=O)N(C(C)=O)c1ccc(C(C)(C)c2ccc(N(C(C)=O)C(C)=O)cc2)cc1
",3.8113,0.7660208914659999,2.4689471207802405
"O=C(NCC1(c2ccc(F)cc2)CCOCC1)C(=O)Nc1cccc(N2CCCCC2=O)c1
",3.1457,0.671939700327,2.5075001547098594
"Nc1nc([C@H]2CN3CCC[C@@H]3CO2)ns1
",0.6559999999999999,0.7753765929719999,3.9084712896744978
"COc1ncc([C@@]2(O)CC[C@@H]3C[NH+](Cc4cnc5ccccc5n4)C[C@@H]32)c(OC)n1
",0.7495,0.65416602915,4.784755577203447
"C[C@@H]1C[C@@H]1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
",2.6065,0.862944994606,3.1925599406254728
"Cc1nc(C)c([C@H](C)NC(=O)c2n[nH]c(C3CC3)n2)s1
",2.24644,0.906718029924,3.2925030621149913
"CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
",3.5615,0.554053374784,1.9302241505861768
"CCc1noc([C@H](C)SCc2ccc(F)cc2)n1
",3.7655,0.8011962814010001,2.805820759354713
"CCC[C@H]1CN(C(=O)CC2CCC2)CCO1
",2.2041,0.735918691849,2.7017684693446125
"CC[NH+](CCCCS)C1CC1
",0.7636,0.44009970609,5.234186484139665
"Cc1ccc(F)cc1C(=O)NCCCCN1C[C@@H](C)O[C@H](C)C1
",2.75332,0.8145454104359999,2.802582423739521
"COC(=O)c1ccc(NC(=O)c2ccc3ccccc3n2)cc1
",3.2737,0.741433010644,1.6861838289178888
"N#Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
",3.63688,0.4618041800330001,1.9329053537809264
"O=S(=O)(NC1CCCCC1)c1ccc(-n2cc(Br)cn2)cc1
",3.2458,0.8662793523890001,2.1601497308131314
"Cc1cnc2c(c1)nc(CCl)n2[C@@H](C)c1ccccc1
",4.08782,0.653472201503,2.8093370849342776
"O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)nc1
",2.963,0.55648279779,1.8837034093374692
"COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@H]23)cc1
",2.3052,0.545872666012,3.6674133433246934
"C[C@@H](NC(=O)CCCNC(=O)c1ccco1)c1ccc(Cl)s1
",3.3819,0.7441254999950001,2.6488892072624437
"Cc1ccc(C(=O)NCCNC(=O)c2ccccc2Br)cc1F
",3.05642,0.775956921573,1.8102099652815264
"O=C(CSc1nc([O-])c2c(n1)CC[NH+](Cc1ccccc1)C2)NCc1cccs1
",1.1614,0.443224293115,4.053669892893073
"Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5cccnc5)nc34)c12
",4.27642,0.412627998093,2.8056568309688914
"C1=CC[C@H]([NH2+]Cc2nccn2Cc2ccccc2)CC1
",2.1035,0.8313791982600001,3.6901673278492586
"CC[NH2+][C@H](Cc1ccc(F)c(F)c1)c1cc(C)oc1C
",3.0417400000000003,0.8859339196960001,3.671215509667439
"Cn1cnn(CC(=O)NC[C@@H](O)c2ccc(Cl)s2)c1=O
",0.1465,0.8426458953820001,3.262446838338768
"CCc1ccc(C(=O)N2CCc3c(ncnc3N3CCOCC3)C2)s1
",2.1356,0.844364737521,2.598610561782545
"COc1ccc(CNC(=O)N(C)Cc2ncnn2C)cc1OC(F)F
",1.7667,0.824595183751,2.4730652829993858
"O=C(Nc1ccc(Br)c2cccnc12)[C@@H]1C[C@H]1c1ccccc1
",4.7395,0.694545096074,2.781263576868108
"O=C(Cc1[nH]cc[nH+]1)Cc1cccc(F)c1F
",1.4613,0.8679518895299999,3.648496389532864
"Cn1c(COC(=O)CCc2ncc(-c3ccccc3F)o2)cc(=O)n(C)c1=O
",1.5541,0.601197865649,2.5493193789821897
"Cc1cc(C)n(-c2ccccc2NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)n1
",2.38594,0.883189034189,2.9217611957297565
"COC(=O)Cn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C)ccc21
",2.52632,0.523152416764,3.1173505411000058
"C[C@@H]1C[NH+](CC(=O)c2ccc3c(c2)CCC3)C[C@H]1C
",1.5287,0.823559118357,4.250424526982512
"CCN[C@]1(C#N)CCCC1(C)C
",2.06838,0.6843175465350001,4.092259536173351
"O=C(N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F)[C@@H]1CCOC1
",3.4942,0.902114741569,3.3152739621498286
"COc1ccccc1-c1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])o1
",3.5591,0.522060331416,2.1774613124352094
"Cc1cc(C(=O)Nc2ccccc2N2C[C@H](C)O[C@@H](C)C2)nn1C
",2.59442,0.938239186638,2.9909933472643147
"C[C@@H]1C[C@H]1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
",2.7647,0.867450682042,2.5922216741613
"Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)Nc2c(C)cccc2C)cc1
",3.99756,0.7087430435359999,2.3418394055737584
"Cc1ccncc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
",2.03932,0.869755138964,3.39623965404356
"O=C([O-])c1ccc2nc(-c3c[nH]nc3-c3ccc(F)cc3F)[nH]c2c1
",2.2617,0.599404404901,3.0427684626121785
"C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc2ccc(Cl)cc2c1=O
",3.0277,0.7034457132549999,2.6310858347233026
"COc1ccc([C@H](C)NC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1F
",3.6784,0.882422642754,2.8284106862272673
"Cc1ccc(S(=O)(=O)N(CCC#N)C2CC2)cc1[N+](=O)[O-]
",1.97,0.593063106113,2.400849664388213
"COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1
",3.4103,0.654189777584,2.417421024114791
"NC(=O)NCc1ccc(NC(=O)c2cc(Cl)ccc2O)cc1
",2.4662,0.6949284598759999,1.8025402550430003
"C[C@@H](CS(C)(=O)=O)NC(=O)N1CC[C@@H](Cc2ccccc2)C1
",1.6937,0.903366353184,2.8760052458149907
"O[C@H](C[NH2+]Cc1ccccc1)c1ccccc1
",1.4836,0.80672137659,3.1426967296829913
"CCOc1ccc([C@@H](C)[NH2+]C[C@@H]2CCCO[C@@H]2C(C)C)cc1
",3.1609,0.827844082252,4.070314362549047
"Cc1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)o1
",5.56112,0.477545280071,3.0813328061366105
"CC/[NH+]=C(/NC[C@@H](C)c1ccsc1)N1CCN(c2cccc[nH+]2)CC1
",0.534,0.6168154474140001,4.5715203766428925
"CCOC(=O)C[C@H](C)CNC(=O)Nc1cc(F)c(F)c(F)c1
",2.8147,0.621793013036,2.6948952677410567
"CCO[C@H]1C[C@H](NC(=O)CCn2ccccc2=O)C12CCCC2
",2.0924,0.87714841942,3.8427554902882495
"C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)N(CCC#N)CCC#N)cc2[N+](=O)[O-])C1
",3.34666,0.5169370587359999,3.3482793319168613
"C[C@H]1CC(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)C[C@H](C)O1
",3.245,0.847719799917,2.9010764899643062
"CCOC[C@H]1CCN(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)C1
",1.486,0.827930412562,3.4949149639282835
"C[C@H]1CN(Cc2ccccc2)CCN1C(=O)NCCNS(C)(=O)=O
",0.4515,0.7422476364149999,2.592659870316956
"CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1
",3.8238,0.5877592402790001,2.1012580742317666
"Cc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1
",2.63062,0.915991594192,2.6894995746624235
"Cn1c(-c2nc(CC(=O)Nc3ccccc3)no2)cccc1=O
",1.6165,0.797358261277,2.2770684443025035
"CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@@H]3C[C@@H](O)[C@@]2(O)C1
",4.422,0.587249155338,4.80769112464299
"O=C(CC[NH+]1CCN(c2ccccc2O)CC1)Nc1ccc(Cl)cc1
",1.7793,0.7670176286750001,3.0765243130997195
"CCCCNC(=O)NNC(=O)c1c[nH]c(=S)n1-c1ccccc1
",2.2789900000000003,0.385006281788,2.3703314889501663
"N#C[C@@]1(NC2CC2)CC[C@@H](Oc2ccc(F)cc2F)C1
",2.91048,0.912901527785,3.4818070381900914
"Cc1ccc(NC(=O)CNC(=O)C2CC=CC2)c(Cl)c1
",2.66932,0.8350848127159999,2.118618817369459
"O=C(Cc1cccc(OCc2cccnc2)c1)N1C[C@H]2CCC[C@H]2C1
",3.4616,0.821558671855,2.8533752603830784
"COc1cccc(C(=O)N2CCC[C@](C)(c3ccccc3)C2)n1
",3.2841,0.8586382983130001,2.7538519348022827
"C[C@@H]1CC[NH2+][C@@H](c2ccc(F)c(F)c2)CC1
",2.3893,0.757254914191,4.137756366498634
"CCOc1ccc(N[C@H](C)c2ccc(F)cc2F)cc1CO
",4.0289,0.815972575616,2.516868546643316
"C[C@@H]([NH2+]Cc1ccccc1)c1ccccc1Cl
",3.1646,0.8416015502330001,3.1557209871398197
"CCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",1.3758,0.918983817287,1.8557298273287213
"CCCN(C)C(=O)NCCCCSC
",2.181,0.666381622341,2.263106496623312
"C[C@@H](CC(=O)Nc1ccccc1SC(F)F)NC(=O)c1ccccc1
",4.1484,0.697944626522,2.481330570832265
"CCc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)[O-])c12)OC(C)(C)CC3
",0.7039,0.736582327861,3.1309533988085163
"Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])nc1-c1ccc(C(C)C)cc1
",3.51272,0.782878544718,3.4715178529883235
"Cc1nn(C)c(O[C@@H]2CC[C@@H]([NH3+])C2)c1C#N
",0.142,0.7913730712809999,4.400655876988145
"C=CC[C@@H](Sc1nc(N)cc(=O)[nH]1)c1ccccc1
",2.7616,0.496193371022,3.228652014443876
"Cc1ccc([C@@H](O)c2cc(C)c(F)cc2F)o1
",3.25634,0.856528856367,2.8276683149672728
"Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",3.81342,0.8858847631029999,3.1522425386981823
"CCOc1ccc(CN2CCN(C(=O)N[C@@H](C)COC)CC2)cc1
",1.9474,0.8320887257490001,2.3784682278505525
"COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)c(F)c2F)c1
",4.02252,0.473851740892,2.2601797795312173
"C[C@H](NC(=O)c1ccncc1F)c1cccc(-n2cccn2)c1
",2.8974,0.799208414768,2.6579421445924933
"C[C@H](O)CC[NH+](C)[C@@H](C)c1nc(C(C)(C)C)no1
",0.7137,0.828467313199,4.762286052282351
"CC(C)CC[C@](C)(O)CNC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
",2.9931,0.5289105617890001,2.9552859340809743
"Cc1ccc(NC(=O)[C@@H](C)O/N=C/C(=O)Nc2ccc(F)cc2)cc1F
",3.24132,0.602541988723,2.6999998680753268
"Cc1ccc(F)cc1[C@H](Br)Cc1ncccc1C
",4.51624,0.726714984875,2.706444958449735
"NC1=NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S1
",1.5238,0.4910303198,2.3673837667832722
"CC(C)[C@H](CNCc1ncc(-c2ccccc2)s1)c1cccnc1
",4.7345,0.646888193321,2.8715714793049827
"COc1ccc(C)cc1-c1onc(N)c1Br
",3.00332,0.910288013552,2.4942030208028783
"O=C([O-])c1ccc2c(c1)[N-]C1=NS(=O)(=O)N=C1N2
",-0.4638,0.7622419045409999,4.6618431182996085
"NC(=O)[C@H](OC(=O)CCc1ccccc1)c1ccc(F)cc1
",2.5281,0.832205565687,2.279460423143337
"COc1cncc(N2CCN(Cc3cccc(Cl)c3F)CC2)n1
",2.5999,0.8558034760750001,2.301532080666142
"CCC(=O)N1C[C@H](c2ccccc2)OCC1(C)C
",2.7751,0.799261314533,2.8811612661420423
"O=C(CCN1CCCCO1)N1CCO[C@@H](CC2CCCCC2)C1
",2.6017,0.7772901370899999,3.1575713506805227
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@@H]1CCC[NH+]1CC(C)C
",0.6779,0.719328737606,4.878871029152954
"CN(Cc1ccccc1O)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1
",3.1049,0.8408999502069999,2.2211495382615998
"CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
",2.4345,0.905652116751,2.122553844714
"O=C(COc1ccc2ccccc2c1)NCC1(c2ccccc2)CCC1
",4.4567,0.685374582429,1.9907726068725682
"C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl
",2.6175,0.8792999058959999,2.3763942086574605
"CC(=O)Nc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1
",1.9565,0.6736031389560001,3.956426142678247
"Fc1ccccc1N1CCN(C(=S)NCCc2ccccc2)CC1
",3.0649,0.849730921663,1.878651924869141
"COc1ccc2ccccc2c1C[NH+]1CCN(C(=O)c2ccccc2)CC1
",2.3893,0.774609687987,2.9255333620327626
"COc1ccc(F)cc1NC(=O)c1cccc(N2CCNC2=O)c1C
",2.92462,0.8887785146200001,2.1398864010118075
"CC[NH2+][C@@H](CC[C@@H]1CCCCO1)Cc1ncccc1C
",2.23372,0.831942087857,3.988769893438291
"CN(C)Nc1cncc(/C(N)=[NH+]/N(C)C)n1
",-2.3724,0.318781929332,4.006186042432411
"C/[NH+]=C(/NCc1ccnn1C)N(C)Cc1ccc(SC)cc1
",0.43,0.486922487192,3.211117649990728
"Cc1ccc(NC(=O)NC(=O)CSc2ccc(Cl)cc2)c(C)c1
",4.39724,0.770827191286,1.8618041960507568
"COc1ccc(OCC(=O)N/N=C(\C)c2ccccc2)c(I)c1
",3.219,0.433582172576,2.0519274652815263
"C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](NCc1nc(C)cc(=O)[nH]1)C2
",-0.52858,0.709427599893,3.8500485928102868
"CCCNC(=O)CNC(=O)c1cccs1
",1.0041,0.7978141358399999,1.8335748770456741
"CC[C@H](C)C[C@H](C)NC(=O)c1ccccc1Cn1cncn1
",2.8809,0.848308998343,2.9716890150864383
"CCCc1noc(CNc2cc([N+](=O)[O-])ccc2C)n1
",2.85082,0.638936391779,2.2695295316551736
"C[C@@H](Nc1ncccc1C#N)c1ccc2c(c1)NC(=O)CO2
",2.45728,0.907152993023,2.9146549995346884
"CC(C)(C)c1cc(N)nc([C@H]2CN3CCC[C@@H]3CO2)n1
",1.892,0.853586795161,3.650559510717564
"COCCC(=O)N1CCCC[C@@H]1c1nc(O)c2c(n1)CCN(C(C)=O)C2
",1.1769,0.874690969796,3.2228874602776445
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N[C@H](C)C(C)C
",3.33562,0.822386082771,2.5014312301729245
"C1COC[C@H](c2nc([C@@H]3C[NH+]4CCN3CC4)no2)[NH2+]1
",-3.0405,0.619387864215,6.611578248092327
"NC1=[NH+]C[C@H](C2CCCC2)N1C[C@@H]1CCCO1
",-0.5649,0.720918802498,4.1909520114523975
"Cc1ccc([C@@H]2CCCN2c2ncnc3nc(N)ccc23)o1
",2.84992,0.776937952164,3.1392958992599613
"COc1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccccc2C)c(OC)c1
",4.22532,0.745205950722,2.551709077120483
"CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1csc(Cc3ccccc3)n1)C2
",2.4267,0.849598731584,3.7975793261695534
"[NH3+]CC1(c2ccc(Cl)c(Cl)c2)OCCCO1
",1.825,0.890297427515,3.2800777061175634
"O=C(O[C@H](c1ccccc1)c1nccs1)[C@H]1CCc2cn[nH]c2C1
",3.3039,0.727713480739,3.5285218219008847
"C[C@@H](NC(=O)CSc1nnc(CO)n1C1CC1)c1ccccc1
",2.0748,0.762197426342,2.629097991822187
"COc1ccccc1Nc1nc(N)nc(COc2ccccc2Cl)n1
",3.4384,0.682629596067,2.0856377746381813
"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cnc2ccccc2c1
",4.018,0.671680637191,2.598366180660649
"CC(C)(C)OC(=O)N1CCCC[C@@H]1CCOCc1cnc(Cl)s1
",4.4928,0.6939836659540001,3.061805343893192
"OCC[NH2+][C@@H]1CCN(Cc2ccccc2F)C[C@H]1O
",-0.6834,0.6923764618780001,3.9392783731363576
"O=C(NCCc1c[nH]c2ccccc12)N1C[C@H]2CCCC[C@@H]2C1
",3.542,0.8735379833879999,2.9015784786037737
"CS(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1
",3.1028,0.8803786806049999,1.9448364441528077
"CC(C)(O)c1nc2ccccc2n1CC(=O)N1CCOCC1
",1.1225,0.934490152314,2.26613328274507
"CC1=C(c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)C[C@@H](C)N1c1nc[nH]n1
",4.3065,0.632148379419,3.6331049711245513
"O=C(c1ncccc1C(F)(F)F)N(CCc1ccccc1)[C@H]1CCOC1
",3.5742,0.794652292897,2.9003778826283426
"COC1CC[NH+]([C@@H](C)C(=O)NC(=O)NCc2cccs2)CC1
",0.1561,0.7401619378859999,4.0268673710341565
"C[C@@H]([NH2+][C@@H](CO)Cc1ccccc1)c1ccc(F)cn1
",1.4487,0.8465285944509999,3.7939128363393113
"OC1(c2cccnc2)CC[NH+](Cc2ccnc(N3CCCC3)n2)CC1
",0.5383,0.867019604516,3.613202171727577
"CC(C)(C)C(=O)NC[C@H]1CCCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)C1
",3.8926,0.7765261570199999,2.8474073086799017
"CC(=O)c1cccc(NC(=O)CC(C)(C)C)c1
",3.2639,0.800934186535,1.7627004279944014
"C[C@H]([NH3+])c1cccc(Oc2cccc(F)c2C#N)c1
",2.79258,0.912954638015,3.075313407767533
"CC[C@H](C)[C@](C)(O)CNC(=O)NCc1cc(=O)[nH]c2ccccc12
",2.1244,0.6554150295319999,3.272376219615845
"Cc1ccccc1SCC(=O)N(CCC#N)Cc1cccnc1
",3.4246,0.7169106304459999,2.235007605141666
"CCn1nc(C)c(NC(=O)N[C@@H]2CCCCc3ccccc32)c1C
",4.10904,0.802551703927,2.6422069156333587
"Cc1ccc(Cl)cc1NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
",1.51464,0.8095798654719999,2.149627426100185
"C[C@@H]1O[C@H](C)[C@H]([C@H](Cl)[C@@H](C)c2ccccn2)[C@@H]1C
",3.852,0.7517142213570001,4.236693402903335
"C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1cn2ccccc2[nH+]1
",1.3253,0.874895279306,3.7572596511331535
"C[C@@H](Cn1ccnc1)[NH2+]Cc1cc(Br)c2c(c1)OCO2
",1.5264,0.907365075931,3.9723790785123887
"CCOc1ccccc1C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
",3.1729,0.919500533799,2.169791620792028
"CCn1c(=O)c2sccc2n(CC(=O)N2CCC[C@@H](C)C2)c1=O
",1.5031,0.862039455111,2.827720968893193
"COC(=O)C1CCN(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)CC1
",3.221,0.843461925468,2.6004370806604644
"O=C(C/C=C/c1ccc(F)cc1)N1CCOc2ccccc2C1
",3.6502,0.842824486267,2.211900967003684
"CC[NH2+][C@H](c1ccc(Cl)cn1)c1cc(OC)ccc1OC
",2.4249,0.891368343443,3.441834566188556
"Cc1nn(-c2ccccc2)c(C)c1[C@H](C)NC[C@](C)(O)c1ccc(F)cc1
",4.18654,0.659943462702,3.0603110837575542
"C[C@@H]1CN(C(=O)[C@@H](C)Nc2ccc(Br)cc2)C[C@@H](C)O1
",2.8853,0.911936736666,3.0588391400273576
"CCN(C(=O)CCCOc1cccnc1)C1CCCCC1
",3.4218,0.7078014391349999,2.1225371891585265
"CC[NH+]1CCC[C@H]1CN(C)C(=O)[C@]1([NH3+])CCC[C@H](C)C1
",-0.2972,0.756963518293,5.701872304891657
"CC[C@H](C)CN(CC)c1ccc([C@@H](C)[NH2+]C)c(O)c1
",2.5188,0.793911840944,4.002431314312828
"Cc1nn(CC(=O)NC2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)c(C)c1C
",1.2937,0.852813018795,2.724142593854655
"O=C(NCC(C1CC1)C1CC1)NC[C@H](O)C1CCCC1
",2.2729,0.671082776198,3.0203021080690373
"O=C(Cc1ccc(Br)cc1)NCCc1nc2ccccc2[nH]1
",3.2268,0.724398357587,1.9221644629559889
"COCc1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2C)cc1
",3.04972,0.8082186054639999,1.8802502551955271
"C[C@H]1C[C@@H](C)C[NH+](CCCNC(=O)CN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)C1
",1.6154,0.651345119183,4.4867203771621975
"CC[C@H](C(=O)[O-])[NH+](C)Cc1cncn1C(C)C
",-0.9928,0.727840963941,4.993696011452396
"C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C[C@H](O)c2cccc(C(F)(F)F)c2)C1=O
",4.5128,0.648510338889,3.1354694990620606
"CCN(C(=O)[C@H](C)N(C)CC[NH+]1CCCC1)C1CCCCC1
",1.1666,0.773924303371,4.1956564529200095
"Cc1cc(C)n(-c2cncc(S[C@@H]3CCO[C@H]3C)n2)n1
",2.54864,0.8675895205290001,3.893695022574129
"O=C(NCc1ccc(F)c(Cl)c1)c1n[nH]c(C2CC2)n1
",2.4046,0.909669083219,2.4162443668200098
"O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1ccccc1F
",1.6826,0.728664254731,2.746847130182749
"C[C@@H](C(=O)Oc1ccccc1F)n1nnc(-c2ccccc2)n1
",2.6458,0.545042960772,2.6448449417952915
"CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1sc(-c2ccccc2)nc1C
",4.35192,0.530732674949,2.368450122700541
"CC(C)[C@@H]1CCC[C@@H]([NH+](C)C2CCC([NH3+])CC2)CC1
",1.6591,0.7359520208750001,5.36610443224277
"O=C(c1cn(Cc2ccccc2)nn1)N1CCC(OC[C@H]2CCCO2)CC1
",2.1266,0.7820157601309999,2.8014334558343035
"O=C(/C=C/c1ccc(Cl)nc1)Oc1cccc(-n2cccn2)c1
",3.5395,0.310999857839,2.3705551575892194
"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C2CC2)cc1
",3.0486,0.7819547482879999,2.5200244589528062
"O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(Br)c2cccnc12
",3.5316,0.419362261526,2.370792934371627
"CCN1C[C@H](C(=O)Nc2sc3c(c2C#N)CCCCCC3)CC1=O
",3.08568,0.903507596842,2.8752682278505532
"CCc1ccc(N2C[C@@H](C(=O)NC(CC)CC)CC2=O)cc1
",2.9067,0.870761206461,2.488070816504603
"C[C@@H](C(=O)N[C@H](C)C1CCCCC1)c1cccs1
",3.9366,0.847931101587,3.0542548103548874
"CC[C@H](C)c1ccc(N2C(=O)N=C([O-])/C(=C\c3c[nH]c4ccccc34)C2=O)cc1
",3.9904,0.66361506747,3.320256923022198
"CC(C)CC1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1
",1.78538,0.8600217070460001,3.5986917318693084
"[NH3+][C@@H](CC[C@H]1CCCO1)[C@@H]1C[NH+]2CCN1CC2
",-1.8612,0.643774356488,6.318701537906499
"Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])c1
",-1.34268,0.679761394382,2.907235992580752
"CN1CCN(C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C(C)(C)C1=O
",-0.8201,0.7054963052869999,5.6506516747383895
"COc1ccc(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1
",2.7197,0.377116525644,2.8440594834599415
"CN(C)[C@H](CNC(=O)c1c(F)cccc1Cl)c1cccs1
",3.5733,0.888388030702,2.5972257364443667
"CCn1nc(C)cc1/C(N)=N/OC(=O)c1cc(Cl)cc(Cl)c1
",2.99552,0.396963747784,2.6418510494944503
"CCCCN(C)S(=O)(=O)N1CC[C@H]([NH3+])[C@H](C)C1
",-0.0846,0.777147148662,3.983434472990858
"COC(=O)[C@]1([NH3+])CCC[C@@H](Sc2nnc(C)s2)C1
",1.03492,0.852089010378,4.3314008556037535
"O=C(N[C@@H](c1ccc(Cl)cc1)C1CCC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",5.2415,0.662387808083,2.8139424605611225
"C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN(C)Cc1ccccc1)C2=O
",3.2127,0.84124871887,3.5820787199854323
"Cc1cc(NC(=O)c2sc3ccccc3c2C)ccc1C(N)=O
",3.86934,0.742750337668,1.9891022729738344
"CC[C@@H]([NH2+]Cc1cc(C)cc(OC)c1)c1ccc2c(c1)CC(=O)N2C
",2.73722,0.875017087571,3.655652548854242
"FC(F)(F)c1cccc(NC(=S)NC2CCCC2)c1
",3.9344,0.779007655044,1.9578167229149384
"C[C@H](CO)[NH2+]C/C=C/c1ccc(C#N)cc1
",0.51568,0.769932335137,3.8670946231907686
"Cn1nc(NC(=O)C(c2ccccc2)c2ccccc2)c2c1NC(=O)C[C@H]2c1ccccc1
",4.6648,0.456415838866,3.0289080586251713
"Cn1c(=O)n(C)c2cc(C(=O)[C@H](Br)CC(=O)[O-])ccc21
",-0.0368,0.594723382438,3.389716979518344
"COC1=C[C@@H]2C(=N[C@@H](C)[C@H]2c2csc(NC(=O)c3cccc(OC)c3)n2)C=C1
",4.047,0.79889097207,3.9668188788090735
"Cc1cc(/C=N\NC(N)=S)c(C)n1-c1ccc(Br)cc1
",3.02374,0.502272242976,2.3051829282585707
"Cc1ccc(S(=O)(=O)NNC(=O)C(C)C)cc1C
",1.26894,0.8183905495,2.0494998777104083
"O=C(c1cnn(Cc2ccccc2)c1)N1CCN(Cc2ccccc2)CC1
",2.8894,0.696879350808,1.8725607695303277
"Cc1ccc(/C=C/C(=O)N(C)Cc2sccc2C)o1
",3.62974,0.777640851296,2.502480003031048
"O=C(c1ccc2ccccc2n1)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1
",5.1815,0.437855014434,2.4078696274035782
"C[C@H](C(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1
",4.3655,0.740458257978,2.4673855795975097
"CC(C)N(C(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)C(C)C
",2.2832,0.832111754835,2.8269184758759778
"O=S(=O)(c1ccc(Cl)s1)N1CCCCC[C@H]1c1cccs1
",4.769,0.754394858327,2.7889659221207594
"C#CCN1CCN(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)CC1
",1.6752,0.850673724787,3.501246948107614
"O=C(CCn1cnnn1)N1CCCN(c2ccccc2)CC1
",0.8021,0.848969964817,2.1389072625122
"N#Cc1ccc(NCC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc1
",1.83008,0.719098729393,3.162503376103337
"CN(C[C@H]1CCC[NH+]1C)c1cccc(C#N)n1
",0.06658,0.8222208977940001,4.754553703760089
"O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)N1CCOCC1
",2.5184,0.617920523301,2.1268898955170723
"CCOCc1ccc(NC(=O)NNc2nc(-c3ccncc3)no2)cc1
",2.8167,0.555248958263,2.401475036022365
"N/C(=N/O)[C@H]1CN(Cc2ccsc2)CCO1
",0.6953,0.359664951338,3.271105726869698
"C=CCNC(=O)N1CC[NH+](C2CC2)C[C@H]1Cc1ccccc1
",0.8562,0.789739286532,4.1969549846007945
"Cc1cnn([C@H](C)[C@H](C)NCc2[nH+]ccn2C)c1
",1.08342,0.8720732592389999,4.740078394065293
"Clc1ccccc1CN1CCN(/N=C/c2ccccc2Br)CC1
",4.2542,0.694938770621,2.2001689348567273
"COc1ccc(/C=C/C(=O)Nc2[nH]nc(C3CC3)c2C)cc1OC
",3.26462,0.785342864123,2.5987685100749798
"CN1CC[C@@]2(CCC1=O)CN(C(=O)Nc1ccc(N(C)C)cc1)CCN2C
",1.913,0.865580717264,3.499260103676739
"CCOC[C@@H](O)C[NH+]1CCC[C@H](C(=O)N2CCCC2)C1
",-0.6989,0.7083990332100001,4.471422342088454
"CC[C@H]1CN(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)CCS1
",1.9303,0.926173749411,3.2895003545473878
"CC[NH2+][C@H](C=C(C)C)c1cccc(OC)c1
",2.2858,0.7583216059540001,3.7076931546593
"Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc(I)c1)CCCC3
",4.13202,0.419847776327,2.6679759478027267
"COc1ccc(NC(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)cc1OC
",2.6262,0.808924752,2.0827213880334483
"Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
",1.5340200000000002,0.591735389753,2.2017844677395857
"Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)sc32)s1
",3.71702,0.515634760277,2.398941272473314
"Cc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1F
",3.86222,0.560774576109,2.482063493812186
"CC(C)c1nc([C@@H](C)NC(=O)C[C@H]2C=CCC2)cs1
",3.8,0.807100538252,3.4411898390289544
"CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)N(C)C
",1.7781,0.855200506026,2.3847588929430383
"CCCOc1ccc(NC(=O)[C@H](C)SC)cc1Cl
",3.8188,0.837630593822,2.385441887806092
"Cc1nn(C)c(=O)c(C(=O)Nc2cnn(C(C)(C)C)c2)c1C
",1.60094,0.921369043707,2.6468573094413994
"O=C1C[C@H](N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1
",5.0325,0.447772143659,2.9775233948763
"CCOc1ccccc1/C=N/n1nnnc1N
",0.5362,0.79172874472,2.510033300835847
"CCC1CCC(C#N)([C@](C)(O)[C@H](C)CC)CC1
",3.89368,0.779332646672,4.215031396067782
"O=C(NC[C@]1(O)CCSC1)c1sccc1Br
",2.1084,0.899603613496,3.4911592385753822
"Cc1nn(C)c(C)c1NC(=O)C[NH+](C)[C@@H](CCO)c1ccccc1
",0.6138399999999999,0.709167198293,3.9066139818536074
"CCCCS[C@H](C)/C([O-])=N/S(=O)(=O)c1sc(C)nc1C
",2.12924,0.43454491966,3.8558255426533217
"COc1cc(OC)cc(C(=O)NC2(c3noc(C)n3)CCCCC2)c1
",2.98462,0.8873633650830001,2.500112341268732
"COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1
",4.5777,0.54444589881,2.5981735258400183
"COc1cccc(CNC(=O)CCn2ccnc2)c1
",1.5982,0.864466432649,1.91227579667137
"O=C(NCCN1C(=O)CCC1=O)NC[C@@H]1CCN(c2ccccc2)C1
",0.9611,0.7643284363130001,2.6506119994036936
"C[C@H](OC(=O)[C@@H]1CC=CCC1)c1ccccc1N(C)C
",3.7131,0.601011645901,3.252230389838441
"Cc1cncc(NC(=O)[C@@H](CNC(=O)OC(C)(C)C)c2ccccc2)c1
",3.63702,0.83562555788,2.6663114065368654
"CCN(Cc1ccccc1)C(=O)CSc1nc2ncccc2[nH]1
",3.0987,0.698270247093,2.2084146294606306
"COc1cccc(/C=C/Br)c1
",3.0608,0.724408548333,2.0657566638406544
"[NH2+]=C1NC[C@H](c2cccc(Cl)c2Cl)N1c1ccccc1Cl
",2.9128,0.8741124140880001,3.3953279169056336
"COc1cc(C)c(N)cc1S(=O)(=O)N[C@H](C)CCC(C)C
",2.68882,0.754957099259,2.7251852927501297
"COc1ccccc1Nc1nc(C)c(C(=O)[O-])s1
",1.56722,0.914074570817,2.4507175798380683
"Cc1cc(C)cc(C(=O)NCc2n[nH]c3ccccc23)c1
",3.10974,0.7637312333059999,2.1072436204321683
"C[C@@](C#N)(NC(=O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1CC1
",0.35788000000000003,0.726908489834,4.095051097534708
"O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",2.7285,0.7935706558840001,2.1232141048482767
"Cc1cnc2c(c1)nc(N)n2CCc1cc(F)cc(F)c1
",2.84282,0.8002106295270001,2.465413894226172
"NC(=O)c1ccc(NCC(=O)Nc2ccc(F)cc2Cl)cc1
",2.6286,0.788621057081,1.7927866610959615
"O=C([O-])CN1C(=O)/C(=C2/SC([N-]c3ccc(Cl)cc3)=NC2=O)c2ccccc21
",2.4824,0.720805364732,3.673065967252732
"N#Cc1ccc(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
",3.53508,0.8075918521709999,2.021130820137616
"Cc1ccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)cc1
",4.73352,0.674238854851,1.7460568867239346
"N#C/C(=C\c1cccc(C#N)c1)C(=O)c1c(Cl)cccc1Cl
",4.65496,0.447189086364,2.3640063332271115
"C[NH+](CN1C(=O)CSC1=O)CN1C(=O)CSC1=O
",-1.1931,0.739086955264,4.01366283572504
"O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)cc1F
",4.2855,0.5940843199920001,2.3432398913170296
"O=C(CCc1cccc(F)c1)OCc1ccc(-n2ccnc2)nc1
",3.0824,0.645657417252,2.2094681886054044
"CNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
",0.5667,0.847425518989,2.5247172030236023
"CCOc1cc2c(cc1NC(=O)N1CCOC[C@@H]1C1CC1)O[C@H](C)C2
",3.0514,0.899772716129,3.3310709149759137
"Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2SCC#N)n1
",3.9166,0.751575338128,2.482369038374445
"CC1CC[NH+](Cc2cccc(C[NH2+][C@H](C)c3ccc(F)cn3)c2)CC1
",1.8601,0.830174952953,4.658758153249846
"Cc1cccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(Br)c(S(N)(=O)=O)c2)c1C
",1.94184,0.579240489579,2.698386923274329
"CN(C)C[C@@H]([NH3+])c1occc1Br
",0.8867,0.856330100457,4.208727324634888
"COc1ccc(C(=O)N(C)C2CCC(=O)CC2)cc1Br
",3.0414,0.840146129998,2.2333994317550734
"CC[C@H]1c2ccsc2CCN1C(=O)CN1CC[NH+]([C@@H](CC)CO)CC1
",0.5553,0.7882895677959999,4.464419560696392
"Cc1c(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)cnn1C
",2.32992,0.7934549152570001,2.1521540933194987
"CC(C)CCC[C@H](C)NC(=O)NC1CCN(C(=O)c2ccoc2)CC1
",3.3982,0.776391383255,2.812886614788308
"O=C(Nc1ccc2c(c1)N(C(=O)[C@@H]1CCCO1)CC2)C1CC1
",2.1032,0.933516386544,2.658024230303919
"CN(C)c1ccc(CN2CCC[C@@H](c3nnc(C[NH+](C)C)n3C)C2)c[nH+]1
",-0.2807,0.797478401999,4.580212644682282
"COc1ccc(-c2nc(C[NH+](C)CCO)c(C)o2)c(C)c1C
",1.28246,0.853689857165,3.8581179665676544
"COc1cccc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",1.3051,0.799157249873,3.096664820023868
"COC(=O)CN(C(=O)[C@]1(C)CCCO1)C(C)C
",0.9655,0.7002201700280001,3.3455788835291456
"Cc1cc(C)cc([C@@H](C)Nc2ncc(S(N)(=O)=O)s2)c1
",2.5804400000000003,0.906321347435,2.9692521996441297
"Cc1c(F)cccc1NC(=O)C(=O)NCC(C)(C)[NH2+][C@H](C)c1ccccc1
",2.29202,0.682035431497,3.3322155192438663
"O=C(C1CCCCC1)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O
",2.5587,0.770505333129,2.72091304738564
"COc1cccc([C@H]2CCCN2C(=O)c2cn(Cc3ccc(F)cc3)nn2)c1
",3.4514,0.665806861953,2.6191499318213367
"CC[C@@H](C)[C@@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O
",3.31238,0.559994428782,3.002389636996397
"C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1N1CCc2ccccc21
",3.7443,0.908612883119,3.0327681676677933
"CCSCCC(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1
",2.81432,0.83647732192,2.0715677019679166
"O=C(CCc1ncc(-c2ccc(F)cc2)o1)N[C@H]1c2ccccc2C[C@H]1O
",3.1878,0.716560738489,2.9985411902664296
"C[C@H]1COCCN1C(=O)c1cc2cc(Cl)ccc2o1
",2.9471,0.798502299702,2.725682783674646
"CCc1nn(C)cc1C(=O)N[C@H](CC)c1ccccc1O
",2.5692,0.885852206991,2.8718832961260627
"C[C@H](NC(=O)COc1cccnc1Cl)c1ccc2c(c1)CCCC2
",3.87,0.8106424989309999,2.587402764541485
"C=C(C)[C@@](C)(O)c1ccc(Cl)cc1
",3.1236,0.711636564195,2.7943441783942493
"Cc1cc(F)ccc1CNc1cnn(-c2ncccn2)c1
",2.72192,0.7957146384389999,2.365748286258148
"CC1(C)Cc2[nH]c(=O)c(C(N)=O)cc2[C@@H](O)C1
",0.4796,0.674804155522,3.3213173450676066
"COc1cccc(C[C@@H]([NH2+][C@H]2CCCc3[nH]c(=O)ccc32)C2CC2)c1
",2.3456,0.8495272111579999,3.976061435019252
"COc1cc(OC)cc([C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2nccn2C)c1
",0.90788,0.651608361762,3.2501951149145865
"C/C=C/c1ccc(OCc2coc(-c3ccc(OC)cc3)n2)c(OC)c1
",4.9709,0.575989144881,2.1992221048482765
"NC(=O)C1(NC(=O)C=C(C2CC2)C2CC2)CCCCC1
",2.0372,0.757746892383,2.9558439072795486
"CCn1c(N)c(N(C)C2C[C@H](C)O[C@H](C)C2)c(=O)[nH]c1=O
",0.5309,0.865190006985,3.7638516853478095
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2ccc(C)c(Oc3ccncc3)c2)C1
",2.5691200000000003,0.8152585493150001,3.765007139701609
"O=C(C1CCC(F)(F)CC1)N1CCN(c2ncccc2F)CC1
",2.6948,0.8342593671140001,2.469329358772651
"CN(C(=O)[C@@H]1CC2CC[N+]1(C)CC2)c1ccccc1
",2.2783,0.747649257032,4.144686572260843
"CCN(C(=O)CSCc1ccc(Cl)s1)C1CC1
",3.6456,0.77572454245,2.4593723101547957
"Cc1nccc(C(=O)Nc2nc3cc(F)c(F)cc3s2)n1
",2.92522,0.783252807809,2.3619995526355595
"COc1ccc(-c2csc(/C(C#N)=C/Nc3cc(Cl)ccc3C)n2)cc1
",5.7571,0.560134406475,2.343054853289024
"Cc1n[nH]c(C(=O)N2CCC[C@H]2Cn2cccn2)c1Br
",1.98192,0.935583972545,3.3216447772419704
"CN(CCN1CCN(S(C)(=O)=O)CC1)c1ccccc1
",0.7,0.8164016713940001,2.002679531655172
"Clc1ccc(CSc2nc3ncccn3n2)cn1
",2.465,0.54332449019,2.5770496785318286
"Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1F
",3.44832,0.716676426946,2.7913217363922183
"O=C(NCCC1=CCCCC1)c1cccc(-c2ccc(N3CCOCC3)nn2)c1
",3.6005,0.7419251952629999,2.3885722560471656
"CCOc1ccc([C@@H]2CCCN2C(=O)c2cc(C(C)C)no2)cc1
",4.174,0.7939826279709999,2.696530671289468
"Cc1cccc(NC(=O)c2cc3c(s2)S(=O)(=O)CC3)c1
",2.63862,0.924287370672,2.592792718468361
"O=C(NCCc1nc2ccccc2[nH]1)NC1CCCCCC1
",3.1274,0.749214744695,2.0421418187252183
"CC(=O)Nc1cccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1
",5.0475,0.314376617503,2.2318782767700203
"CN1CCO[C@@H](C[NH2+]C[C@@H]2CCC[C@@H]2O)C1
",-0.9586,0.6852125433480001,4.6495318747121335
"COCC[NH+](C)Cc1cc(Cl)c2c(c1)OCCO2
",0.7723,0.873762827174,3.968561030847925
"C[S@@](=O)CCNC(=O)N1CCC(OC[C@@H]2CCCCO2)CC1
",1.1246,0.8017310516060001,3.394374764820574
"CN(C(=O)CSc1nnc(-c2ccncc2)o1)C1CCCCC1
",3.0148,0.775444900702,2.349496604202306
"C[C@@H]1CCC[C@@H](OCc2cccc(N[C@H](C(N)=O)c3ccccc3)c2)C1
",4.4204,0.741881211787,3.0674073236100696
"CCOC(=O)c1ccccc1N(C)C(=O)c1cncc(C)c1
",2.8433200000000003,0.8085749590719999,2.109834075976165
"C[C@H]1CCC[C@@H](C)N1C(=O)NCc1cccc(C#N)c1
",3.03078,0.888586767621,2.90667736786042
"CNC(=O)C[NH+]1CCC(NC(=O)c2cc(Cl)c(Cl)n2C)CC1
",-0.145,0.7313687047990001,3.8282933571867566
"CC(C)CCOc1ccc(C(=O)N2CCOC[C@@H]2C(N)=O)cc1
",1.4378,0.86837122233,2.5953825073547296
"O[C@H]1CCC[C@H]([NH2+][C@@H]2CCCc3cccnc32)C1
",1.3259,0.837229392124,4.476177155639049
"C#CCN(CCn1c(=O)oc2cccnc21)C1CCCC1
",1.8673,0.792026512016,2.809578803282106
"CCO/C(=C(/[C@H](O)C(C)(C)C)n1nnc2ccccc21)c1ccccc1
",4.2006,0.672291079285,3.1416370914683727
"CCNC(=O)CCSc1nnc(-c2cccc(Br)c2)n1C1CCCCC1
",4.8311,0.603102907333,2.315638720232892
"COC[C@](C)(NC(=O)[C@@H](C)S(C)(=O)=O)c1ccccc1
",1.0975,0.8647018913200002,3.21411474604827
"CC(C)N[C@](C)(C#N)CCn1ccnc1C#N
",1.42516,0.839597890063,3.6334452380441964
"Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N[C@H](C)c1ccccc1
",2.10102,0.819830481528,2.8757022136305626
"CCN(CCC#N)/C(=C/C#N)c1ccccc1
",2.78666,0.7195087495020001,2.7436935049174793
"Fc1cccc(NCc2noc(-c3cccs3)n2)c1F
",3.6884,0.774900920442,2.354813142871544
"CC[C@@H](O)CN1CCN(C(=O)c2ccc(N3CCCC3)nn2)CC1
",0.6055,0.866831811244,2.7259566106953312
"COc1cccc([C@@](N)(C(=O)[O-])C(F)(F)F)c1
",0.1614,0.8476326948530001,3.27724307933334
"Cc1nn(C[NH+]2CCC[C@H]2CC2CCCCC2)c(=O)c2noc(C)c12
",1.97654,0.925056227227,4.465571050403868
"O=C(NCC1CCN(c2cnccn2)CC1)C1(c2ccc(F)cc2)CC1
",2.6801,0.893215801549,2.4021919510021235
"COc1ccc(C[C@@H](C)C(=O)NNc2ccc(C)cc2)cc1
",3.32552,0.789853878313,2.3212780410093434
"CC1CC[NH+](CC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)CC1
",1.9245,0.793415580669,3.3004041326613467
"CCCc1nnc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)s1
",3.4554400000000003,0.6347955077849999,2.618027719693126
"C[C@H](CC(=O)NC1CCN(c2ccc(C#N)cn2)CC1)NC(=O)C1CCCC1
",2.12328,0.787033956025,2.824720615582022
"CC(C)[NH+]1CCc2c([O-])nc([C@@H]3CCCN3C(=O)c3cc4c(s3)CCCCC4)nc2C1
",2.2073,0.745088266132,4.628228206680096
"c1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1
",3.9502,0.718994758884,2.1096916124387164
"O=C(Nc1ccc(F)cc1F)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12
",4.4403,0.657025689101,2.97785194177758
"COc1ccc2cc3cc(C(=O)N[C@H]4CCCc5ccccc54)sc3nc2c1
",5.2655,0.501745722393,2.7865648369703884
"O=C(CCc1ccc2c(c1)CCO2)NC1CC[NH+](Cc2ccccc2)CC1
",1.9178,0.826251605054,3.1686057695303296
"CCCC(=O)Nc1cccc(CNC(=O)CN2CCc3[nH]ncc3C2)c1
",1.8228,0.711484535281,2.3425371817713536
"CCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCC1
",5.3069,0.65552846103,3.5900952309666376
"Cc1ccc(OCC(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
",1.03422,0.77391488055,2.989719452962282
"N=C1/C(=C/c2ccc(SC3CCCCC3)o2)C(=O)N=C2SC=CN12
",4.4812699999999985,0.7708017608740001,3.3756367600339736
"O=[N+]([O-])c1ccc(C2=NOc3cc(Cl)ccc3N2)cc1
",3.4143,0.664900407145,2.6418372528813165
"Cc1ccc(C)c(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1
",3.57764,0.7531587663349999,2.247826479573906
"C[C@@H](CCCO)[NH2+][C@H](C)c1ccccn1
",0.867,0.741374258439,4.118862548415756
"O=C(Nc1cccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)c1)C1CCC1
",3.9821,0.7213217552560001,2.091352427942624
"CCCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
",4.52197,0.637581490085,2.2505336076639573
"C[C@H]1CCCN(C(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1
",1.2489,0.718789516698,2.8330683730300663
"CN(C(=O)c1ccc(Cl)o1)[C@H]1CCC[NH+](Cc2ccccc2)C1
",2.2525,0.933735013406,4.163462209578681
"C[C@@H]1CCCN(S(=O)(=O)[N-]c2cnc(C(C)(C)C)nc2)C1
",2.756,0.854949790012,3.9837936549142814
"CCOC(=O)c1ccc(N2CCN(CCn3cccn3)CC2)nc1
",1.277,0.752646075506,2.1912703864076017
"CC(C)CN(CC(C)C)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
",3.7486,0.424918527777,2.3305825488425587
"C[C@@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)c1ccccc1
",2.5631,0.765914975784,2.6306225138457435
"O=C(N[C@@H]1CCCc2ccccc21)c1ccc(N2CCC(O)CC2)cc1
",3.4551,0.872334651734,2.4738408599781607
"O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2nc(C3CC3)cs2)CC1
",4.4968,0.566807719985,2.328942564206722
"O=C(NCCc1cccc(OC(F)(F)F)c1)c1cn2cc(Br)cnc2n1
",3.3629,0.662992140048,2.56796078556482
"CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC[NH+](C)CC3)cc2C(=O)[O-])cc1
",0.7742,0.667708466874,3.791826989190808
"Cc1sc2ncnc(NCc3ccc([N+](=O)[O-])cc3)c2c1C
",3.82844,0.566279342271,2.194937252968394
"COc1cc(C[C@H](C)[NH3+])c(OC)cc1I
",1.4813,0.8621965712799999,3.444333882030968
"Cc1ccc(N2CC[C@H](N[C@H](C)c3ccnc(Cl)c3)C2=O)cc1
",3.4995199999999995,0.8535348823810001,3.0450413919347863
"O=C1N/C(=N/N=C\c2ccccc2)S/C1=C\c1ccccc1
",3.2806,0.5282316787210001,2.6394755465358704
"CCN(C)C(=O)N[C@@H]1CCCC[C@@H]1OC
",1.6053,0.7818913468459999,3.0716537304045017
"C[C@@H]1CCC[NH+](CC(=O)N2CCO[C@H](C)C2)C1
",-0.4515,0.737567605488,4.797201569833119
"Cc1cc(NC(=O)CNc2ccc(COc3ccccc3)cc2)on1
",3.61262,0.671054441572,2.0038158304864417
"CCC(=O)Nc1ccc2nn(-c3ccc(CC)cc3)nc2c1
",3.3314,0.788004245298,2.0318837967471968
"C[C@H](NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1)c1ccc(NC(N)=O)cc1
",4.1194,0.6737545941259999,2.7247564074728836
"CSc1ccc2c(c1)CCC[C@H]2[NH2+][C@H]1CCCn2nc(C)nc21
",2.78432,0.875719217996,4.377797445984067
"C[C@@H](NC[C@@](C)(O)c1ccc(F)cc1F)c1nccs1
",2.9796,0.8829164986,3.3099471830452347
"CC[C@@H](C)[C@@](C)(O)CNC(=O)N[C@@H](C)CSC
",1.8342,0.660248354393,3.9078416047981537
"CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N1c1ccc(Cl)c(Br)c1
",2.9784,0.8735977879269999,3.36699979684653
"Cc1ccc2c(c1)N(C(=O)c1cc3cnn(C(C)C)c3nc1C)C[C@H](C)O2
",4.0567400000000005,0.662856581026,3.070530571218919
"CC(C)n1nccc1-c1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)o1
",2.1698,0.727681890042,2.4973160279252
"Cc1nccn1-c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1
",3.69062,0.318717918257,2.406882597998962
"[NH3+]Cc1cccc(NC(=O)C2CC2)c1
",0.777,0.740410169236,2.4464308815501266
"Cc1ccc(-n2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)nc1
",4.17892,0.319203897677,2.9380208333821844
"COc1ccc(C[NH+]2CCC(c3ccnn3CCO)CC2)cc1SC
",1.5684,0.741057778794,3.7975800823304886
"Cc1ccsc1C(=O)NNC(=O)c1cccnc1OCC(F)F
",2.17022,0.8196859051950001,2.5089193402815257
"CCN(Cc1ccccc1)c1ccc(C#N)c(N)c1
",3.16698,0.837074513193,2.116615610191184
"C[NH+](C)[C@@H](CNC(=O)c1ccccc1[N-]S(C)(=O)=O)c1ccco1
",0.86,0.785459322314,4.374986923860424
"CCC(CC)[NH2+]CC1C(C)(C)C1(C)C
",2.4206,0.698539832105,4.2251100362415865
"Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)NC(=O)Cn1ccnc1
",3.84582,0.7277488534280001,2.8314003545473856
"C[C@@H](CC(C)(C)c1ccccc1)NC(=O)/C=C/C1CC1
",3.8252,0.758582951006,2.8712426425345736
"CC[NH+]1CCC(CCNC(=O)N[C@@H]2c3ccccc3C[C@H]2C)CC1
",1.924,0.763318586022,4.2632849760767755
"COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(C)C)cc1
",2.6109,0.8376642350300001,2.5740560030924198
"COc1cccc(C[NH+](C)[C@@H](C)[C@H](C)C(=O)NN)c1
",-0.2756,0.389892762994,4.221349203010293
"COc1ccc([C@@H](O)CNC(=O)C[C@@H](C)n2cccc2)cc1
",2.2976,0.826046012976,2.996929213597604
"O=C1C[C@@H]([NH2+]Cc2ccco2)C(=O)N1c1ccc(F)cc1
",0.8142,0.860823181439,3.5412066913515288
"ClCc1nccc(-c2ccccc2)n1
",2.8824,0.697883840563,1.989091467493264
"O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
",4.0634,0.447820704712,2.1359383039614777
"CCOc1ccc(OCC)c(N[C@H]2CC[C@H]([NH3+])C2)c1
",2.0589,0.8311873333159999,3.4448963218543067
"COc1cccc2cc(C(=O)Nc3nnc(Cc4ccc5c(c4)OCCO5)o3)oc12
",3.4387,0.524695970047,2.5213946621088197
"COC[C@H](NC(=O)/C=C/c1ccc(Br)s1)C(N)=O
",1.1403,0.7760353856640001,3.0418569584497352
"Cc1cccc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)n1
",4.01794,0.758634700477,2.4157390518199886
"C[C@H](CCc1ccccc1)NC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O
",3.5416,0.797922951134,3.2262633371963365
"O=C(NCC1CC1)[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1
",2.1402,0.633689304037,2.909641707992167
"CCC1(CNC(=O)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1
",2.90192,0.8115271029600001,2.36821357882952
"Cc1nc(C(C)C)sc1[C@H](C)[NH+](C)Cc1cn(C)nc1-c1cccnc1
",3.14632,0.715175777447,4.239268534460116
"COc1ccccc1CCNC(=O)C[NH+]1CCCCC1
",0.4227,0.8082859208650001,3.2597667237734016
"CO[C@H](C)/C(N)=N/O[C@H](C)C(=O)Nc1cccc(Cl)c1
",1.9907,0.4801836140070001,3.155678558336612
"Nc1c(NC[C@@H]2CCCO2)ncnc1NNC(=O)Cc1ccccc1
",1.3355,0.567548631361,2.7750653713741897
"CC1(C)OCC2(CO1)CN(C(=O)CSc1nc3ccccc3o1)C2
",2.5314,0.793122800731,3.2448505807917307
"O=C(N[C@@H](c1nccs1)C1CC1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",2.3256,0.902650533668,4.383912486167763
"CNC(=O)c1ccc(Cl)cc1NCC(=O)NC1(C#N)CCCCCC1
",2.84428,0.6968259696539999,2.428428379033784
"CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2
",4.24524,0.6350171418,3.2298044530793133
"[NH3+][C@H](Cc1ccc(F)cc1)c1ccc(Br)c2ccccc12
",4.2671,0.70452229007,2.9137289990438373
"C[C@@H]1CN(Cc2c[nH]nc2C(C)(C)C)C[C@H](c2ccc(F)cc2)O1
",3.8083,0.901294708419,3.5402351383090918
"CCC[C@H](O)CNC(=O)NCc1cccc([N+]2=CCCC2)c1
",2.1554,0.6782349483310001,3.5468418127215
"O=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)Nc1ccc(F)cc1F
",3.0799,0.584486707135,2.263724660047277
"CC(C)[C@H]1OCC[C@@H]1C[NH2+]Cc1cnc(-c2ccccn2)s1
",2.3296,0.8903218437360001,4.340952546413982
"CCOc1ccc(NC(=O)CNC(=O)c2nc(SC)ncc2Cl)cc1
",2.6191,0.564467242011,2.1328268405722457
"CSc1ccc(/C=C/C(=O)NC[C@@](C)(O)c2ccco2)cc1
",3.0386,0.627726963921,3.1255050881557427
"COc1ccc(F)cc1NC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C
",2.90512,0.6918167759010001,2.454664828234783
"COc1ccc(-c2nc3c(c(=O)[nH]2)Cc2c(ccc4ccccc24)O3)c(OC)c1
",4.3038,0.479686235096,2.5439390973454006
"O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccc(F)c1
",4.4174,0.486825133645,2.545843948915355
"C[C@@H]1OCC[C@H]1C(=O)OCc1cnc(-c2ccccc2)s1
",3.2783,0.79965448998,3.2284157990982343
"C=CCNS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(O)c(OC)c1)N2
",3.6916,0.6127074016040001,3.6106759414087235
"C[C@H](NC(=O)NCc1ccnc(OCC(F)(F)F)c1)[C@H]1CCCO1
",2.3894,0.8291875143549999,3.2570688926144875
"CN1CC[NH+](CCCCNC(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)CC1
",1.501,0.640117605892,4.318309456997274
"NS(=O)(=O)c1ccc(CC[NH+]2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",-0.3728,0.6216503136,4.2906520636879835
"COc1ccccc1N1CC[C@H](CNC(=O)Nc2cc(C(C)(C)C)on2)C1
",3.6287,0.816093296804,2.822265267575194
"CCc1ccccc1NC(=O)[C@H](C)[NH+](C)C[C@@H]1CCCO1
",1.2697,0.838369806979,3.931046633196572
"CC(=O)c1cccc(NC(=O)N(Cc2ccccc2)Cc2cc[nH]n2)c1
",3.8466,0.643362883247,2.4255328740790443
"COc1cc(NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)c(OC)cc1Cl
",4.6530000000000005,0.633352990775,2.193541818230784
"COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3O)SC2=S)cc1
",3.6308,0.540758626188,2.144522442423129
"O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2ccccc2c1
",3.9857,0.344912871604,2.656603246269171
"Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCCSCC1
",0.38574,0.866865114756,4.549671378849432
"C[C@H](Cc1cccs1)[NH+](C)CC(=O)NCc1ccc(Cl)cc1
",2.1636,0.7999795519859999,3.668099188783709
"CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OC(F)(F)O3)cc1
",2.8057,0.7906186890610001,3.3724817791630692
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+][C@@H]2CCOC2)C1
",-0.3055,0.7716406185920001,4.957690001802434
"NC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[NH+](Cc2ccccc2)C1
",2.0367,0.683018247258,4.025377428056143
"C#CCN1C(=O)N=C(N)[C@H]1c1ccccc1
",1.1537,0.7585918366429999,3.304005392421538
"Cc1c(-c2ccccc2)c(=O)oc2ccc(O)cc12
",3.47402,0.659755449616,1.9633284307040049
"C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",4.6016,0.32767035209600004,2.747678662919298
"C=CCc1cc(C[NH+](C)C[C@H]2CCN(C(C)=O)C2)cc(OC)c1O
",1.0124,0.7427977482100001,4.151074121713746
"C[C@H]1CN(c2cncc(C(N)=O)n2)CCO1
",-0.1994,0.773686278556,2.9622453924215364
"CNC(=O)c1cccc(OCc2ncc(-c3cccc(OC)c3)o2)c1
",3.2888,0.733692258766,2.053607005407411
"C#CCOCC1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1
",2.18662,0.597717531047,2.43648564006517
"Cc1ccccc1C[NH+]1CCN(C[C@@H]2C=NN=C2c2ccc(F)cc2)C[C@@H]1CCO
",1.69052,0.737251331092,4.674220758131285
"CC[C@H](C)[NH+](CC)[C@@H]1CC[C@](NC)(C(N)=O)C1
",-0.3143,0.619188397726,5.318105049382737
"O=C(NCc1ccc(C(F)(F)F)cc1)c1cncn1-c1ccccc1
",3.8211,0.757189905877,2.0716167833055703
"CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(-n2cccc2)c1
",3.7504,0.705773814012,2.10656811968018
"CC(C)(C)[C@@H]1OCC[C@H]1CNc1cnccc1C#N
",2.81638,0.900483794781,3.6947677780710464
"NC(=O)Cc1ccc(OCC(=O)N2CCC[C@H]2c2cccc(F)c2)cc1
",2.596,0.862324037327,2.480918007368468
"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)Nc2ncnc3sc(C)c(C)c23)cc1
",4.5117400000000005,0.584137032496,2.838501224972632
"CC(=O)N[C@@H](C)C(=O)Nc1ccc(Oc2ncccc2C#N)cc1C
",2.5171,0.87026794112,2.636983069637808
"C[C@H](Nc1cccc(OCc2ccccn2)c1)C(=O)NC(N)=O
",1.6559,0.757760369411,2.5142430805795826
"O=C(Nc1cc(Br)ccc1O)c1noc2c1CCCCC2
",3.6639,0.622422576488,2.3786905435090926
"O=C(NCCC[NH2+]Cc1cccnc1)C1CCC1
",0.4514,0.7027948608519999,3.071970751435701
"COc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)Cc1cccc2ccccc12
",2.7603,0.5201834997779999,2.0209130948087197
"CCOc1cnc(C(=O)N/N=C/c2cccnc2)o1
",1.2322,0.652446110057,2.7393594330350077
"[NH3+]C[C@@H]1CCCCN1S(=O)(=O)c1nc2ccccc2s1
",1.0814,0.933282995019,3.345569473598247
"CCOc1ncccc1C(=O)Nc1ccccc1C(=O)NCC(F)(F)F
",3.0247,0.81355657615,2.095567951002121
"COc1ccc(F)cc1CN1CCO[C@@H](Cn2cc(C)cn2)C1
",2.24022,0.8492894010400001,2.7974673194176685
"CC[C@@H]1OCCC[C@H]1C[NH2+]C(C)(C)C
",1.5535,0.7415219240979999,4.451280055789807
"Fc1cccnc1N1CC[NH+](CC2CCCC2)CC1
",1.1158,0.894208971902,3.614807460008032
"COC(=O)C1=C(C)N=C(C(=O)[C@H](C)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)[C@@H]1C
",1.94482,0.647262404,4.351567199148304
"Cc1cccc(C(=O)NNC(=O)COc2ccc(C)c(C)c2)c1
",2.45186,0.8518698361499999,1.768158763358448
"Cc1ccc2c(c1)N(c1ncc([N+](=O)[O-])c(N)n1)CC2
",1.96962,0.66554004382,2.510089147039789
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N(C)CCN(C)C2CC[NH+](C)CC2)C1
",0.3165,0.676592008009,4.8747202466869926
"CC[C@@H](COC)NC(=O)[C@@H](C)C[NH2+]C
",-0.6431,0.602628928505,4.241431844825808
"c1ccc(-n2ncc(CN(C[C@H]3CCCO3)[C@@H]3CCSC3)n2)cc1
",2.7538,0.8016954987039999,3.517162233601858
"CC(=O)N[C@@H](C)C(=O)N(C)Cc1ccccc1N1CCOCC1
",1.0062,0.892014530059,2.5907894785085777
"O=C(Cc1csc2[n+]1CCN2)N[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1
",1.06,0.77883200066,3.624051329613789
"C[C@H]1Cc2ccccc2N1C(=O)COC(=O)CSc1ncnc2sccc12
",3.3044,0.365858183775,2.953207139266256
"Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCCC1
",2.49602,0.872121900362,2.591284840960416
"CCN(CC)C(=S)N[C@H]1CCCC[C@H]1C
",2.7814,0.743415662495,2.9867160193350824
"COc1cccc(NC(=O)CC[S@](=O)Cc2cccc(F)c2)c1
",3.1118,0.8348682737540001,2.5457697077985166
"O=C(CSc1ncnc2ccccc12)c1ccc2c(c1)OCCCO2
",3.7661,0.392714353003,2.2128901135155203
"O=C(Cc1ccccc1F)Nc1ccc(Br)cc1F
",3.9085,0.8802307364309999,1.718497709852528
"CC[C@@H](C)n1nccc1NC(=O)CSc1nnnn1C
",1.1084,0.8132556550390001,2.980395514662444
"Cn1cccc1[C@H](CNC(=O)c1ccc(Br)o1)[NH+]1CCOCC1
",0.7668,0.815446174171,4.247937948788298
"C#CCOc1ccc(NC(=O)C(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1
",1.3044,0.5672768754249999,3.0311699259095497
"Fc1ccc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3F)o2)c(F)c1
",5.3554,0.48915848776,2.655337966009373
"COCCCNC(=O)C(=O)NC[C@@H]1CCCO1
",-0.5657,0.504462619079,2.536034075836838
"CCn1cc(CN(C)[C@H](C)[C@@H](C)S(C)(=O)=O)cn1
",1.1564,0.79002262942,3.492775788500645
"CCC1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)CC1
",4.0229,0.776594972166,2.0737851817713544
"CCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccccc2Cl)c1=O
",3.5509,0.633975046008,2.0606223324030264
"Cc1cc([C@H]2CCCN2C(=O)NC(C)C)no1
",2.23792,0.859839529019,2.87205279514944
"COc1ccc(CN(C(=O)c2cccnc2)[C@@H]2CCCC[C@@H]2C)cc1OC
",4.3199,0.730247339569,2.90427806877254
"CC[C@@H]1CCCCN1c1ncnc(Oc2cccc3ccccc23)c1N
",4.7732,0.7029329199269999,2.775288025970065
"CC(C)[C@H](C)NC(=O)CN1CC[NH+](Cc2ccon2)CC1
",-0.4642,0.773961808254,4.262331828248529
"CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN(CCC(=O)NCC(C)C)C2=O
",2.1705,0.735847490913,3.0665953001328914
"Cc1nn(C)c(NC[C@H](CCO)c2ccccc2)c1[N+](=O)[O-]
",2.21482,0.605684223374,2.9564998202877035
"COc1ccc(C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c(OC)c1
",4.5434,0.47438582461,2.515073323122902
"CC[NH2+]Cc1ccccc1S(=O)(=O)NC1C(C)(C)C1(C)C
",1.4828,0.843964767565,3.4630682358167846
"COCCN1C(N)=[NH+]C[C@@]1(C)c1cc(F)c(C)cc1F
",-0.15428,0.83386417684,4.093277840669772
"CCC[NH2+][C@@H](C[NH+](C)C)[C@H]1CCO[C@]2(CCSC2)C1
",-0.2248,0.7311676090979999,6.391542771667208
"CCOCCN(C)C(=O)c1cc(C2CC2)nc(SC)c1C#N
",2.66108,0.568662042368,2.728456434109834
"CCOc1ccc(OCC(=O)N(C)CC)cc1
",1.9424,0.762988964901,1.7136950597456284
"Cc1noc([C@@H](C)OC(=O)[C@H]2CC(=O)N(C3CCC(C)CC3)C2)n1
",2.40942,0.785681292674,3.3677079282057623
"C[C@H](Sc1ccccc1Cl)C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1
",2.6084,0.755805483873,3.0310440517836774
"CCOC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(OC)cc3)=C2C)CC1
",2.4432,0.731684922,2.4520293464534046
"Cc1ccc(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)cc1
",3.15062,0.675466180476,1.9407237738896832
"CC[C@H](C)n1ccc(C[C@@]2(O)CSCCC2(C)C)n1
",3.2908,0.904845903975,4.085359438225115
"Cc1ccc(CCC(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)o1
",2.90352,0.8456423631829999,2.3095988200634974
"CC(=O)N(Cc1ccco1)c1nc2c(C)c(Cl)ccc2s1
",4.40422,0.6873987150319999,2.401080908567762
"CC(C)C[C@@H](CCO)CNC(=O)[C@H]1COc2ccccc2O1
",1.9873,0.812418558806,3.1226857892799864
"C[C@H](CN(C)CC[NH+](C)C)c1ccccc1
",0.8664,0.7603589982960001,3.679950497316641
"O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(Cl)c1
",2.9904,0.363063152618,2.1421181258087483
"Cc1csc(=O)n1CCC(=O)N1CCC(c2nc3ccccc3s2)CC1
",3.62422,0.669247641945,2.427194412540583
"CCc1ccsc1C(=O)N(CC(=O)[O-])C(C)(C)C
",1.3011,0.836063217107,3.1339424309018984
"C[C@H]1CN(C(=O)NCCCn2nc3n(c2=O)CCCC3)C[C@H](C)O1
",0.59,0.830950461551,3.331315853511362
"C[NH+](C)CCC1CC[NH+](C/C=C/c2ccc(F)cc2)CC1
",0.6684,0.776135678654,4.445076697355246
"CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC=CCC2)c1
",2.2317,0.86963248641,2.6088183093886634
"C[C@H]([NH2+][C@H]1CCO[C@]2(CCSC2)C1)c1ccc(-c2ccccc2)o1
",3.6257,0.8967537286499999,4.912462060085039
"Cc1ccc(NC(=O)CSC(N)=[NH2+])cc1
",-0.25948000000000004,0.505296155404,2.5112704546388134
"CC(C)(C)OC(=O)[C@@H]1CSC(=O)N1
",1.1531,0.657723604825,3.202561372964384
"CCOc1ccc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1F
",2.4958400000000003,0.84960491554,2.2981880487452635
"CC(C)CCn1cccc1C[NH+]1C[C@H](O)[C@H](O)C1
",-0.3455,0.6961840713609999,4.841923413984479
"COc1ccccc1C1=Nn2c(nnc2-c2ccccc2OC)SC1
",3.3204,0.707859925158,2.4130493394432393
"COc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CC3)cc1OC
",3.14922,0.883995332041,2.0953690383744448
"C[C@@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)cc1
",3.3789,0.7426166004449999,2.6078989970813233
"O=C(c1ccccc1O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2F)CC1
",2.6194,0.903255758115,2.800005741100211
"CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccccc2Br)C1
",2.6296,0.745769417254,2.405750745723981
"Cc1c(C[NH2+]CCc2cccs2)cnn1C
",1.09612,0.785273167932,3.557237104110873
"CC(C)(C)c1cc(NC(=O)C(=O)N2CCC[C@@H](C(F)(F)F)C2)no1
",2.7115,0.789105275561,3.1667034229863003
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
",1.0436,0.652943965366,3.8812155601654665
"O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nc(-c3ccccc3)n[nH]2)C1=O
",4.4387,0.596878924821,2.9496053550779457
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)CNC(=O)C1CCCC1
",1.94172,0.870282508907,1.892927908885124
"C[C@H]1CCC[C@](O)(C2(C#N)Cc3ccccc3C2)C1
",3.23638,0.823675018569,3.7706270910850743
"C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)cs1
",3.6638,0.480329436073,2.404077628683561
"COCC[C@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.5928,0.7319411759960001,2.507749742816552
"CCN(CC)C(=O)C1CCN(C(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)CC1
",3.24066,0.57481553279,2.5257740387610976
"O=C(CCn1ncc2c1CCCC2)N1CCN(c2nnc(C(F)(F)F)s2)CC1
",2.3711,0.769139522473,2.815083698508817
"O=S(=O)(/C=C/c1ccccc1)[N-]c1ccc(F)cc1Br
",4.5941,0.769612616489,3.1313487624244045
"Cc1nn(CC(=O)NC(C)C)c(=O)c2cc3occc3n12
",1.07522,0.791925384948,2.6840186867451656
"CC[C@@H](NC(=O)NCCn1cccc1)c1cccs1
",3.0001,0.8287611297190001,2.869509496961358
"C=CCn1c(CCc2ccccc2)nnc1SCC
",3.3613,0.561447299532,2.147378454014028
"COC(=O)[C@]12CCC[C@H]1C[NH+](Cc1ccccc1)C2
",1.0446,0.83471436928,4.4042838965520446
"CC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)cc1
",4.0395,0.809712139332,1.9499727293893123
"Cc1ccc2c(c1)=C1S[C@H](C(=O)N(C)c3ccc(C)c(C)c3)C=C1C(=O)[NH+]=2
",0.6652600000000001,0.851888827729,4.200932417372764
"Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CC(=O)[O-])C3)CC2)cc1O
",0.29532,0.8557310074400001,3.305278714229173
"COc1ccc(Cl)cc1C(=O)Nc1cc(N2C(=O)CCC2=O)ccc1C
",3.56272,0.8123009262459999,2.0435544894636597
"C[C@@H](NC(=O)c1ccc(O)c(Cl)c1)C(=O)Nc1ccccc1
",2.8026,0.805656236753,2.1372660245752204
"O=C(C1CC1)N1CCCCC[C@H]1C1CC[NH+](Cc2c(F)cccc2Cl)CC1
",3.4552,0.8143269473100001,3.779401260529609
"CCc1noc(CCCC(=O)N2CC=C(c3cccc(C)c3)CC2)n1
",3.57902,0.787149015906,2.4679858515612576
"CSc1nnc(S[C@@H](C(=O)N2C[C@@H](C)C[C@@H](C)C2)C(C)C)s1
",3.8812,0.7224442145730001,3.7243594990254736
"CCn1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1
",2.7169,0.689853139427,2.0841605506361933
"CN(C)c1cccc(OCC(=O)N/N=C/c2ccc(N3CCCC3)cc2)c1
",2.8819,0.599931979454,2.111619452962282
"CN(CC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C)c1ncnc2[nH]cnc12
",-0.0698,0.55643837299,3.963275793890983
"Cn1cc(C(=O)NC[C@@]2(O)CCCc3ccccc32)c(-c2ccccc2)n1
",3.0410000000000004,0.742096663682,2.8454538848283857
"C[S@@](=O)c1ccc(C[NH+]2CCCCC[C@@H]2C[C@H](O)c2ccccc2)cc1
",2.8752,0.8123524265979999,4.44790672623661
"CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",2.4755,0.7119717081020001,2.4010505768359827
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(C)[C@@H]1c1ccccc1F
",1.18644,0.79477964003,3.4088482221361858
"C[C@H]([NH2+][C@H](C)c1ccoc1)c1nncn1C
",0.7937,0.8436901774359999,4.557996366498633
"COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCC[C@H]2C)cc1
",4.3598,0.493514882903,2.6196867745217567
"CCN(C(=O)CNc1cc(C(=O)OC)ccc1C)c1ccccc1
",3.24662,0.814716549057,1.9773014607064356
"CCc1nc2cc(-c3noc(-c4ccco4)n3)ccc2o1
",3.7002,0.553595394092,2.4207927519458163
"O=C(CCN1CCn2c(nnc2C2CC2)C1)NC1CCCC1
",1.42,0.902619617382,2.448753164879065
"COc1ccccc1[C@H](C[NH2+]C1CCCCC1)N(C)C
",2.194,0.8660123559110001,3.5510415383755736
"CC(C)[C@@H]1N=N/C(=N/C(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)S1
",3.8281,0.65870655725,3.4272809380315787
"C[C@@H]1[NH2+]C[C@]2(CCCS(=O)(=O)C2)O[C@@H]1C
",-0.6956,0.629520953215,5.724692237753361
"C[C@H]1CC(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)C[C@H](C)O1
",3.7181,0.86368996021,2.9626087976566136
"CCOc1ccc(Br)cc1NC(=O)N1CCCSCC1
",3.8186,0.86470755662,2.201009722516943
"Cc1cccc(CC(=O)Nc2[nH]nc(C)c2-c2cccc(Cl)c2)c1
",4.5281400000000005,0.7012494035310001,2.307428505347485
"O=C(N[C@H]1CC[NH+](CC2CCCC2)C1)N1CCN(c2ccccc2O)CC1
",1.0712,0.749949976997,3.9377902502619353
"COc1ccccc1CNC(=O)[C@@H]1CCCCC[C@H]1[NH3+]
",1.5022,0.827045013643,3.2069330792542905
"CN(C[C@H]1CCCO1)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",2.46368,0.8729657534190001,3.057335637306096
"COc1ccc(N2CCC[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C2)nn1
",1.9801,0.68731287012,2.797804191535608
"Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@H](c1cccnc1)N1CCOCC1)C2
",0.38902,0.875090942866,3.2696894834599437
"COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCC[C@@H](C[NH+]2CCc3ccccc3C2)C1
",3.00894,0.561846597958,4.071090107785784
"COc1ccc(OCCN(C)C(=O)Nc2cccc(F)c2F)cc1
",3.5161,0.857957709805,1.954473906171419
"NC1=[NH+]C[C@H]([C@@H]2CCCOC2)N1c1cccc(Br)c1
",0.4596,0.8479251067649999,4.149239492017476
"C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)N1CCc2ccccc21
",4.4907,0.611810808825,2.7265899795029416
"C#CCOc1ccc([C@@H]2NC(=O)[C@@H]3COCCN32)cc1OCC
",0.9265,0.8311604859289999,3.540022349438821
"COc1ccc(C[NH2+]Cc2cc(C)c(F)c(C)c2)cc1F
",2.85384,0.894108831977,3.1213494559759365
"C[C@H]1C[C@H](C)C[NH+](CCNC(=O)c2ccc3c(c2)NC(=O)CS3)C1
",1.0214,0.7719319717309999,4.308294360298691
"CC(C)C(=O)C[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",2.205,0.766025324832,3.4100746082568754
"CC(=O)[C@H](C)S(=O)(=O)Cc1cc(C)cc(C)c1
",2.19574,0.8297570593279999,2.7862238485641093
"COc1cc2c[nH]nc2cc1C(=O)[O-]
",-0.065,0.7421760562980001,3.361306621195096
"COC(=O)c1cc(C(=O)N2C[C@H]3CCC[C@@H]3C2)ccn1
",1.7403,0.776590527433,2.9589776136672463
"CS(=O)(=O)c1ccc([C@@H]2NCCc3[nH]c[nH+]c32)cc1
",0.4674,0.855353728635,3.9646622708541326
"CC[NH2+][C@@H](Cc1ccc(C)cc1)Cc1cccc(O)c1
",2.43772,0.83070116091,3.2665856679302294
"Cc1cc(C(=O)NCc2ccc[nH+]c2N2CCC[C@H](O)C2)nn1C
",0.43372,0.869566558432,3.822455105678608
"O=C(c1ccc(C(F)(F)F)cc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F
",4.5011,0.449783475163,2.3738990013654315
"COc1ccccc1-c1ncc(-c2cn(C[C@H]3COCCO3)nn2)cn1
",1.8261,0.6963562262340001,3.0316868061372664
"CC(C)c1ccc(C(=O)c2ccc(Cl)nc2)cc1
",4.0894,0.59095268968,1.8320409644534517
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](C)c1cccs1
",4.0568,0.447289894994,3.02275790450875
"CCn1c(CC2CC[NH2+]CC2)nn(CC(=O)Nc2cnccn2)c1=O
",-0.9907,0.732614488826,3.5378858515612586
"Cc1ccc(C(=O)NNC(=O)[C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)o1
",3.17152,0.821904827712,3.0165883580961754
"N#Cc1ccsc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1
",2.86318,0.874968888109,2.8887946984387898
"CC(C)[C@H](C(=O)N1CCC(CC(N)=O)CC1)c1ccccc1
",2.5402,0.906560679613,2.6291608543356237
"CCCn1ccc2ccc(NC(=O)NC3CCC(O)CC3)cc21
",3.4763,0.7907857429780001,2.274664248498309
"CCOC(=O)[C@@H](F)[C@]1(O)CCCCC1(C)C
",2.2189,0.760874174935,3.7586647181469846
"COc1ccc(NC(=O)C[C@@H](CN2CCOCC2)C(=O)[O-])cc1
",-0.2779,0.768443017445,2.8114667492186367
"CC(C)NC(=O)N(C)c1ccc(OCCc2cnn(C)c2)cc1
",2.5958,0.888546411218,2.2827034748969095
"C[NH+]1CCN(C(C)(C)C(=O)NCc2cccc(C(F)(F)F)c2)CC1
",0.9305,0.865377423856,3.4082096087237463
"CCN1CCO[C@H]([C@H]([NH2+]C)c2ccc3c(c2)OCCO3)C1
",0.4128,0.892312079139,3.9108654838397214
"N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H](CO)Cc1ccco1
",2.32258,0.599990123482,3.0271973958480505
"COc1cc(C(C)=O)ccc1OCc1nc(-c2ccc(C#N)cn2)no1
",2.79348,0.620089301196,2.3057825040166757
"COc1cc(C(=O)N2CCC(C)CC2)ccc1OCc1c(C)noc1C
",3.75114,0.7906263357,2.116841712856706
"C[C@@H]([NH2+]CC1(c2cccc(F)c2)CCOCC1)C(=O)Nc1cccc(Cl)c1
",3.1179,0.784179578244,3.4366226391509866
"NC(=O)c1csc(CN2CC[C@@H](Oc3ccccc3Cl)C2)c1
",3.1537,0.899507490453,2.7730571973368843
"C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(Cl)c(-c3nnc4n3CCCCC4)c1)CS2
",3.7174,0.75637201052,3.46646500081157
"COc1ccccc1C(=O)CCc1cc(C)cc(C)c1
",4.12754,0.733129755062,1.7627825536331958
"Cc1nn(CC(=O)N[C@H]2CCCC[C@H]2C)c(C)c1Br
",2.9573400000000003,0.918485958305,2.931447603905589
"COC[C@H]1CCN(C(=O)[C@H]2C=C[C@@H]([NH3+])C2)C1
",-0.3321,0.692431431171,4.429126924879356
"CCOc1ccc(NC(=O)C[NH+]2CCC(c3nnc(C(C)C)o3)CC2)cc1
",1.9927,0.779748820378,3.3786502375622973
"O=S1(=O)CC[C@H](n2cc(-c3cccc(Cl)c3)cn2)C1
",2.5631,0.853816554652,2.8566853477772085
"Cc1noc(C)c1[C@H](C)NS(=O)(=O)c1ccc(CO)o1
",1.41624,0.873618350845,3.2299060457979762
"Cc1noc(C)c1[C@H](C)CC(=O)NCCSc1ccccc1F
",3.83264,0.597310196183,2.9474101515855
"Cc1ccsc1[C@@H](Cc1ccccc1)[NH2+]CC1(CO)COC1
",1.91262,0.8240067175489999,3.7785121423918313
"C[C@@H](CCc1cccn1C)NC(=O)N1CCN(C(=O)c2ccncc2)CC1
",1.9088,0.8804730967829999,2.8150274343557817
"CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(SC)cc4)o3)oc12
",4.7846,0.419781727225,2.482467119323424
"COc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(OC)cc1Cl
",4.1007,0.6534138840420001,2.3275858645953797
"O=[N+]([O-])c1ccc([C@@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)cc1
",4.0076,0.437112559095,3.201108553236901
"CC[C@H]1C(=O)NCCN1Cn1nc(C)c(Br)c1C
",1.43034,0.927360489704,3.15033168372446
"C[C@H]1CC[C@@H]([NH+]2CCN(C(=O)CN3CCOCC3)CC2)C1
",-0.7657,0.777234824312,4.305744172364312
"C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
",3.239,0.551363388067,3.9044960605347754
"CC(C)[C@@H](CNC(=O)NC[C@H]1CC[NH+](C2CC2)C1)[NH+]1CCCCCC1
",-0.1637,0.5217575919399999,5.586407540528902
"Cc1cccnc1NC(=O)N[C@@H](C)CN1CCOCC1
",1.23222,0.879559050681,2.613239109225777
"CCCOc1cccc(CNC(=O)C[NH+]2CCCN(C(C)=O)CC2)c1
",0.2287,0.759623222657,3.610170775135004
"[O-]c1nc(SCC2[NH+]=c3ccccc3=[NH+]2)nc2nc[nH]c12
",-4.0411,0.330788526994,4.724837416958224
"N#C[C@@]1([C@H](O)c2ccc(OC(F)(F)F)cc2)CCOC1
",2.54888,0.925870626996,3.6690660641641166
"CS[C@H]1CCC[C@H]1NC(=O)N1CCS[C@@H](C)[C@H]1C
",2.8059,0.842404866661,4.28083850891871
"COc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CCN3C)cc1
",2.6928,0.6906845175499999,2.109907012134816
"O=C(OCc1csc(-c2ccccc2)n1)c1cccnc1N1CCCC1
",4.1623,0.610884510592,2.123542576376748
"Cn1nc(C(=O)N2CCC([C@H]3CCCCN(CCc4ccccc4)C3=O)CC2)ccc1=O
",2.5039,0.7209299341140001,2.9180116360577704
"O=C(N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1)C1=CC2=CC=N[C@@H]2C=C1
",1.9184,0.906219683525,3.8050213806139626
"Cc1cc(N2CCC(C)CC2)n2nc(-c3cccnc3)nc2n1
",2.73102,0.724658975608,2.4894688200461648
"Cc1csc(N2CCC([NH2+]CCOc3ccc([N+](=O)[O-])cc3)CC2)n1
",1.97092,0.464278593131,3.210603159253565
"O=[N+]([O-])c1ccc2nc(N3CCC[C@H]3C[C@H](O)c3ccccc3)ccc2c1
",4.2355,0.520035901109,3.06293645653862
"COC(=O)CCC(=O)Nc1cccc(N(C)C(C)=O)c1
",1.561,0.8368631633220001,1.9761388723145143
"COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(F)cc2)cc1
",3.6248,0.64593925043,1.9398623376965087
"Cc1cccc(O[C@H](C)C(=O)N2CCOCC2)c1C
",1.9295400000000005,0.8410207689679999,2.3809888794656477
"COc1ccc([C@@H](CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1
",3.2892,0.462824013502,3.3484222421110266
"C[C@H]1CN(C(=O)CCOCc2ccccc2)C(C)(C)CO1
",2.6192,0.780443125388,2.8970376952628705
"CCOC(=O)N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1
",1.8506,0.7628422178319999,2.2045281592535653
"CCC[C@@H]1C[C@@H]1NC(=O)COc1cc(F)ccc1F
",2.6484,0.858788298743,2.9557880973743837
"C=CCOc1ccc(C[NH2+]C2CCC(O)CC2)cc1OC
",1.6269,0.7575048263840001,3.311519774278324
"Cn1cc(CCC[NH+](C)Cc2cc3n(n2)CCC[NH+](C)C3)cn1
",-1.3175,0.7333107526279999,5.377740531257002
"Cc1cc(C)cc(CSc2cc([C@@H](C)O)ccn2)c1
",4.04404,0.8223292112360001,2.774125599349537
"Cc1ccn(CCC(=O)N2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)n1
",2.86152,0.758879398398,2.443463212119516
"COCCSCC(=O)Nc1cc(C)nn1-c1ccc(F)cc1
",2.6379200000000003,0.793313308319,2.178862315003133
"COCCCN(C)C(=O)Cn1nc(-c2ccccc2)ccc1=O
",1.4052,0.732261559235,2.0796645067016435
"Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
",5.24552,0.35844237363700004,2.2177526779803145
"C[C@@H](c1ccccn1)N(C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1
",4.6203,0.648126394256,2.6453473144756625
"Cc1csc(CN(C)C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)n1
",1.44032,0.862830655378,4.37740206971854
"O=C(Nc1ccc2cc([N+](=O)[O-])ccc2n1)c1ccncc1Cl
",3.4437,0.5739102746010001,2.177667583624721
"COc1ccc(-n2cc(CNC(=O)/C=C/c3csc(C)n3)nn2)cc1
",2.37042,0.687128716224,2.478482005407411
"CO[C@]1(C)C[C@H]([NH2+]CCCCn2cnnc2)C1(C)C
",0.8253,0.7562820243899999,4.868553264282947
"C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(Cl)ccc1N1CCSCC1
",4.2208,0.6411770573300001,3.1707303171885286
"C[C@H](C(N)=O)N1CC[NH+](CCCOc2cccc(Cl)c2)CC1
",0.1832,0.720758012415,3.861030646468397
"O=C([O-])c1cc(Cl)cn(Cc2ccc(Cl)cc2)c1=O
",1.5669,0.87140217926,2.4512308961872407
"C[C@H]1CCC[C@@H](C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)C1
",1.5747,0.8946805358299998,4.97500091266301
"CC1(C)CCC[C@@H](N2CC[C@H]([NH+]3CCCCC3)C2)[C@H]1[NH3+]
",0.3187,0.768398037497,5.496465257068211
"COc1ccccc1C1=NO[C@@H](Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)C1
",2.2476,0.441638585778,3.1097111337086862
"CCCNS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2
",4.8548,0.6716862075229999,3.396637997782633
"CCN1CCO[C@H](COC(=O)Cc2cccc(N)c2)C1
",1.0752,0.6532651799570001,2.6836990282541158
"Cn1c(CN2CCC[C@H]2c2noc(C3CC3)n2)nnc1C1CC1
",2.29,0.844368520343,3.2622239627743115
"COc1ccc(NC(=O)C(C)(C)c2cccc(C#N)c2)cc1C
",3.7916,0.906175133871,2.1272540586881203
"CCc1nc(CC(=O)N(C)[C@@H](C)Cc2ccc(OC)cc2)cs1
",3.3462,0.766291670723,2.683035151585498
"CCOC(=O)N1CCN(C(=O)c2cc(NC(C)=O)cc3nc(-c4ccccc4F)n(CC)c23)CC1
",3.735,0.5818409169609999,2.4946016609054973
"Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(Cl)c2)cc1C
",2.96964,0.698238951983,2.3253575492217067
"O=C(Cc1ccc2ccccc2c1)NC[C@H](O)c1ccc(Cl)cc1
",3.8855,0.716560453944,2.2641893866150617
"CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
",3.2706,0.7707644253120001,1.9579956866467576
"Cn1nc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n(C2CC2)c1=O
",1.80818,0.849982755889,2.5013816496322594
"Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(CC(=O)N3CCC[C@H](C)C3)c(=O)c12
",4.39532,0.408681340907,3.0535092554336805
"COCCCN1C(=O)CC[C@@H](C(=O)[O-])[C@@H]1c1ccc(F)cc1
",0.8918,0.743131437855,3.307476368135293
"COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(C)(=O)=O)c1
",2.1462,0.751879505439,1.9500566256947136
"O=C1/C(=C\c2ccc(Br)o2)SC(=S)N1CCS(=O)(=O)[O-]
",1.7885,0.437783499034,3.0766055389811813
"C[C@H](Oc1ccccc1)C(=O)N1CC[C@H](C(N)=O)c2ccccc21
",2.4597,0.938214146321,2.8691027313394155
"CC(=O)c1sc(-c2ccc(C)n2C)nc1C
",2.96804,0.7414517079440001,2.5435202105898345
"O=C(Nc1cccc(-c2nnn[n-]2)c1)c1ccc(NC(=O)C2CC2)cc1
",2.0966,0.733986681882,2.780038720232892
"CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)Cc2cccc(F)c2F)C1
",2.9751,0.83026306485,2.8109258340764818
"CCOc1ccc(Oc2ccccc2NC(=O)[C@@H](C)NC(C)=O)cc1
",3.3407,0.794087032826,2.2305925488542435
"O=C(CS(=O)(=O)Cc1ccon1)Nc1ccc(Br)cc1
",1.9906,0.886610797614,2.390658652534295
"O=S(=O)(Nc1ccc(Br)c2ccccc12)c1ccccc1
",4.4031,0.718590255333,1.7578059281244782
"CC1(C)C[C@@H]([NH2+]Cc2cccc3c2OCO3)C(C)(C)O1
",1.8248,0.923342896387,4.1433735366404685
"Cc1cnc(C(=O)/N=c2\[nH]c3ccccc3n2C(C)(C)C)cn1
",2.56392,0.7486937045190001,3.05130563835845
"CCOC(=O)C1(C(=O)O[C@@H](C)c2nc3ccccc3s2)CC1
",3.2438,0.61504850692,2.999018861901828
"CCn1c(C(C)C)nc2ccc(Cl)cc21
",3.833,0.731691948577,2.0281004734005386
"Nc1nc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)nc(N2CCOCC2)n1
",-0.1511,0.774380899006,3.4061894477192283
"N#CCNC(=O)CN1C(=O)CCCc2cc(N)ccc21
",0.5778800000000001,0.632442073743,2.3630949162705583
"CN(Cc1ccc(F)c(F)c1)C(=O)C[C@H]1C[NH2+]CCO1
",0.2755,0.883757937789,3.7416669432338727
"COc1ccc(F)cc1NC(=O)CSc1ccncc1
",2.9601,0.8526555300480001,1.8886259168489268
"Cc1ccc(C(=O)N[C@H](C)COc2ccc(Cl)cc2)cc1
",3.84572,0.882256125757,2.041847603998205
"C=CCN(CC=C)C(=O)CSc1nc([O-])c2c(C)cc(C)nc2n1
",2.00794,0.436610281095,3.267433503290717
"O=[N+]([O-])c1ccc(N/N=C/c2cccnc2)c(C(F)(F)F)c1
",3.4546,0.521221518865,2.3698466863166434
"Nc1cnc(Cl)c(C(=O)[O-])c1
",-0.3193,0.608558267052,3.1062056413370174
"O=C(COc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",2.6277,0.8357824055580001,1.8587650403992129
"O=c1cc(COc2ccc3c(c2)CCC3)nc2sccn12
",2.8237,0.741542266664,2.3132126030624427
"O=C1CCCC2=C1[C@H](c1cccc(F)c1F)Nc1nonc1N2
",2.9336,0.833818372244,3.649733752984101
"O=C(NCCc1cn2ccccc2n1)NCc1ccnc(OC2CCC2)c1
",2.7025,0.6715399891089999,2.5173575100366588
"O=[N+]([O-])c1ccc(Cl)c(-c2cc(Cl)ncn2)c1
",3.3586,0.467331183276,2.251170346161341
"CCC(C)(C)OCCC(=O)N(C)CCC#N
",1.95378,0.67015612857,2.6936484753483327
"Cn1nccc1CN1CCc2c(Br)cccc2C1
",2.7409,0.846098249585,2.463658621258189
"CCNc1nc(-c2cc(C)ccc2C)c(C)s1
",4.16716,0.8447906484029999,2.175293423084419
"Cc1ccc(C(=O)N2CCN(C(=O)C[NH+](C)Cc3ccc(C)o3)CC2)cc1
",0.89574,0.863650215756,3.339763445712846
"Cc1ccc(-c2cc(C(=O)NCCc3c(F)cccc3Cl)[nH]n2)s1
",4.21162,0.6846092711339999,2.4192667406416017
"Cc1ccccc1O[C@@H](C)CNC(=O)N(C)C1CCC1
",2.95622,0.8895797199809999,2.6120376075695373
"CO[C@H](C)c1ncc(C=O)cn1
",0.9965,0.637197981785,3.313605471488035
"CCCCS(=O)(=O)N[C@@H](CC)C(=O)N1CCOCC1
",0.3433,0.7507125375849999,2.736732191958668
"COC(=O)[C@H](C)[C@H](C)[NH+]1CCCO[C@@H](C)C1
",-0.1223,0.7085395760879999,5.086943078847578
"Cc1ccc(NC(=O)N(C)C[C@@H]2CCCO2)cc1C(F)(F)F
",3.65652,0.899881695122,2.6725779665676535
"C[NH2+]C[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1
",0.3626,0.58589872012,3.2746612915559004
"Cc1cc(C)n(C[C@@H]2CCCCN2C(=O)[C@H]2CCCN(C(N)=O)C2)n1
",1.6717400000000002,0.909893283528,3.1807846218324385
"COc1ccccc1-c1noc(CCC(=O)Nc2ccccc2F)n1
",3.4556,0.727015404477,1.9181839284843336
"COc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc1F
",3.89884,0.805431788564,2.4433954835665883
"Cc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])o1)NC2=O
",2.35032,0.646824040333,3.2068493608162907
"CC(C)(CCS(C)(=O)=O)CNC(=O)Cc1ccc(F)cc1F
",2.0844,0.8343995194,2.414650147637685
"CC(C)n1cc(C#N)c(NC(=O)C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)n1
",-0.00982,0.676872244035,4.758675568179822
"CCCN(CCC)C(=O)[C@@H](C)c1cccc([N+](=O)[O-])c1
",3.3469,0.556746385354,2.6395727124646413
"CNC(=O)Nc1cccc(NC(=O)[C@@H](C)CCOC)c1
",2.049,0.7487372321600001,2.4359447404366708
"C[C@H]1OCC[C@@H]1C(=O)NCc1ccc(OCc2cccnc2)cc1
",2.7018,0.8825392922490001,2.9296776182172426
"CCOC(=O)[C@@H](C)n1nc(CC)n2c(cc3ccsc32)c1=O
",2.3972,0.6929157950239999,3.3197911191527734
"CC(C)[NH2+]CC1=C[C@@H](c2ccccc2)[NH+]=N1
",0.1298,0.7387932269840001,4.883026797103812
"CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cccc(OCC(N)=O)c1
",2.8391,0.8457322809110001,3.5515355661534502
"O=C([C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1)N1CCOC[C@@H]1C1CC1
",3.7343,0.815000026683,3.498090789348054
"O=C(NCc1ccco1)c1nnc(Cc2ccc3c(c2)OCO3)o1
",1.9121,0.768347903169,2.4298741907722494
"CCOc1ccc(OCC(=O)Nc2onc3c2CSC3)cc1
",2.8376,0.8758638091500001,2.46353826103291
"CCN(CCO)C(=O)CCCn1ccc2cc(Cl)ccc21
",2.9157,0.8472398368170001,2.2612089398585056
"Cc1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nn1C
",3.3825199999999995,0.783113857933,2.252415013358449
"CC[C@H](NC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1nc(C)cs1
",2.61132,0.888391321485,3.6712130214791716
"CCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nnc1-c1cccs1
",2.7544,0.757559984339,3.128414722289641
"Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)C1CCC(C)CC1
",2.29312,0.927659149944,2.196033135543992
"CS(=O)(=O)N1CCCN(C(=O)NCc2ccc(Cl)nc2)CC1
",0.9119,0.837064493128,2.1953442903519527
"CN(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)COc2ccccc21
",3.1141,0.814127704163,2.0785749631538892
"O=C(C[C@H]1C=CCC1)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1
",4.2237,0.590014075646,2.998845458503933
"Cc1cc(Cl)c2c(c1)[C@H]([NH2+]Cc1cccc(OCC#N)c1)CCCO2
",3.5281,0.869412008358,3.734286999403693
"Cc1nc(-c2cccs2)sc1C(=O)NCCn1cnc(-c2ccc(F)cc2)cc1=O
",3.97282,0.475123280939,2.483976894992216
"CC[C@@H](C)n1ncc(C(=O)N[C@H](C)C(=O)N2CCOCC2)c1C1CC1
",1.7086,0.855674218914,3.3048311674607245
"Cc1nc(CN(C)C(=O)NCc2ccc(C(=O)[O-])o2)n[nH]1
",-0.58878,0.789393989578,3.0794552915197033
"C[C@@H](CCNC(=O)c1cn(C)nc1-c1ccccc1)[S@@](C)=O
",1.974,0.889997060905,3.2214758637216745
"CC[C@H]1CC[C@@H]([C@H]([NH2+]C)c2cscc2Br)C1
",3.5712,0.8541724311810001,4.787542309494741
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](CN1CCCCC1=O)CC2
",-0.8408,0.770516810755,5.505746890194137
"Cc1ccccc1OC1CN(C(=O)c2cccc(C)c2O)C1
",2.91244,0.939330437426,2.0234091075020157
"CN(Cc1nc2c(s1)CCCC2)C(=O)c1cc(F)cc(F)c1
",3.5723,0.8442201117820001,2.426887128898916
"O=C(CCn1cncn1)N1CCC(OCc2ccccc2)CC1
",1.876,0.8217739254950001,2.172891130439897
"CNC(=O)[C@@H]1CCCN(C(=O)NCC2(c3ccccc3F)CC2)C1
",2.0249,0.8898343442479999,2.8135142905236137
"Cc1cc(F)ccc1NC(=O)[C@@H]1C=C[C@H]([NH3+])C1
",1.25922,0.7535904930149999,3.7774318543329217
"COC(=O)c1[nH]c(C)cc1NC(=O)N1CC[C@@H](C)[C@H](O)C1
",1.3443200000000002,0.72551445773,3.3763192038901635
"Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)c3snnc3C)n2)s1
",1.57356,0.731610691035,2.712442664748071
"S=C1SCCN1CN1CCc2ccc(Cl)cc2C1
",2.9893,0.7663267327069999,2.6851118756960566
"COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc5c(c4)OCCO5)ccc3n2)cc1
",3.9069,0.432882704933,2.437389892968767
"CC[C@@H](NS(C)(=O)=O)c1ccccc1OCC(=O)N1CCCC1
",1.6881,0.826014713456,2.6113207285085767
"C[C@H]1CC(C(=O)N(C)c2ccc(Cl)nn2)C[C@H](C)O1
",2.2964,0.837021168526,3.6168242311245233
"C[C@@H]([NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1)C1CCC1
",2.7772,0.8537216087980001,3.999543633491342
"CCNC(=S)N[C@H](C)CCc1ccccc1
",2.4917,0.7673657877050001,2.294190007806151
"Clc1ccc(C[NH+]2CCC(OC[C@@H]3CCCO3)CC2)cc1
",2.0829,0.903532632859,3.924082175222496
"C[C@@H](OCC(F)(F)F)C(=O)Nc1cc(F)cc(Br)c1
",3.4941,0.8305672174959999,2.7536224759823376
"CCC(C)(C)[C@@H]1CCc2c(sc(=O)n2CCCC(=O)[O-])C1
",1.981,0.8112072820280001,3.7584778654405984
"Cc1ccc(N[C@H]2CCCCc3ccccc32)c(C)[nH+]1
",3.99714,0.789053141621,3.439058654109205
"COCc1nc(C)cc(NCc2ccc(N(C)C)cc2C)n1
",2.91794,0.881010648236,2.3895808603393416
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cc(F)ccc1OC(C)C
",2.8562,0.785638360055,3.0812131586296285
"O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1(c2ccc(Br)cc2)CCC1
",4.255,0.582013733397,2.4748710382960173
"Cc1ccc(C(N)=O)c(N(C)CC(C)(C)C[NH3+])n1
",0.19322,0.8027202404780001,3.2560713998053368
"Cc1cc(C)n(-c2ccc(NCCNC(=O)Nc3cc(F)cc(F)c3)nn2)n1
",2.79094,0.5619283399930001,2.4784320821504906
"C[C@H]1NC(=O)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O
",0.1742,0.7992739981839999,4.073053614428451
"Cc1nn(C)c(C)c1C(=O)NCC[NH3+]
",-0.99136,0.685366098153,3.0374157208272727
"C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C#N)c1
",4.06808,0.8931385557729999,2.3899065801569286
"N#Cc1ccc(N2CCC([NH2+]Cc3ccc(F)cc3Cl)CC2)nc1
",2.47818,0.925031446848,3.218998690277645
"CC(=O)Nc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1
",1.0075,0.849743948918,2.128633817638846
"O=C(C[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1)NC[C@@H]1COc2ccccc2O1
",-0.0791,0.574695049192,3.619365061454253
"O=C(COc1ccc(Cl)cc1Cl)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1
",4.3806,0.589343021553,2.82701183859443
"O=C1NC[C@@H]2CN(Cc3ccc(-c4cccnc4)o3)CCN2C1=O
",0.4842,0.847365417249,3.1114719188654196
"C[C@H](OC[C@@H](O)C[NH+]1CCC[C@@H]1C(=O)N1CCOCC1)c1ccc(Cl)cc1
",0.6846,0.722623768036,4.476448665144439
"C=CCNC(=S)N(C)Cc1cc(=O)[nH]c2ccccc12
",2.0204,0.670324443053,2.4663081030837457
"CC(=O)N1CCc2cc(S(=O)(=O)[C@H](C)CC(=O)NCc3ccc4c(c3)OCO4)ccc21
",2.193,0.735117074026,2.9590332997206943
"Cn1c([O-])nc2c(C(=O)N3CCc4ccccc4C3)snc2c1=O
",0.6621,0.660072910613,3.0618076908678478
"Cc1ccsc1-c1noc(CCl)n1
",2.84532,0.7168675215189999,2.69068091424999
"C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1
",2.2082,0.8426541787980001,2.6200144557725094
"CN1CCN(C(=O)[C@H]2CCCN(C(=O)Nc3cccs3)C2)CC1
",1.766,0.901968829863,2.7478372494875973
"C[C@@H](C(=O)NCCc1ccc[nH]1)n1cccc1
",1.7361,0.814869841766,3.085382525601359
"CCCCc1nc2ncccc2o1
",2.5654,0.719427612934,2.300371328956194
"COc1ccc(C(=O)/C=C/c2cnc3ccc(C#N)cn23)c2ccccc12
",4.26388,0.389440350764,2.608263239944531
"Cc1nc(CNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1
",1.3121200000000002,0.909217534794,2.311104375896372
"Cc1cc(C[NH3+])cnc1N1CC[NH+](C)CC1
",-1.53338,0.6754280232359999,4.527016167656024
"Cc1ccc(N2C[C@H](C(=O)N3CCC(Cc4nc(-c5ccccc5)no4)CC3)CC2=O)cc1
",3.87922,0.57741543586,2.767697481702095
"CC[C@H](CCO)CNS(=O)(=O)N(C)C
",-0.209,0.64929428149,3.088818271996112
"Cn1cccc1CN1CCc2c(Br)cccc2C1
",3.3459,0.810619589477,2.3900316981812644
"COc1cc(OC)c(OC)cc1C[NH+]1CCCN(C)CC1
",0.4328,0.872650774422,3.8051013197739536
"CC(C)C[C@H]1CCCCC[NH+]1CCC(=O)Nc1ccc(C(N)=O)cc1
",1.9877,0.709727880984,3.916577149304967
"COc1cccc([C@@H]([NH3+])[C@H]2CSCCS2)c1
",1.8268,0.902290858795,4.05525850696686
"C[C@@H](OC(=O)c1ccccc1SC[C@H]1CCCO1)c1ccccn1
",4.2707,0.555313519032,3.0442723434919694
"CC[NH+]1CCCC[C@H]1C(=O)NNC(=O)c1ccc(C)o1
",-0.19368,0.693586408643,4.302916104124158
"C[C@@H](OC(=O)c1cccnc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.2258,0.617461381311,2.4289417449920934
"O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCCCCCC1
",2.3444,0.750875869176,2.8104139578304292
"Cc1cc(C(F)(F)F)c(C#N)c(S[C@H]2C[C@H](C)OC2=O)n1
",3.0766,0.775216537045,3.6146304676264265
"CCN1C(=O)[C@H](CC(=O)NC[C@H]2CCCO2)Sc2ncccc21
",1.5941,0.892575499165,3.296588083704556
"COc1ccccc1[C@H](O)C[C@H]1CCC[NH2+]1
",0.8445,0.805397058584,4.128336098940105
"CC[C@@H](C#N)OC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
",3.77298,0.735107852784,2.9227326315800615
"O=S(=O)(NC[C@H](O)C1CCCCC1)c1ccc(F)c(Cl)c1
",2.6986,0.865227391845,2.634335816019963
"O=C([C@H]1CCCc2cccnc21)[C@@H]1C[NH+]2CCN1CC2
",-0.3467,0.828652740752,5.4790823469228105
"Cc1nc([C@H](C)Nc2ccc(-c3nc(C)c(C)c(=O)[nH]3)cn2)cs1
",3.38676,0.744958403718,3.1778541297888268
"Cc1ccc([N+](=O)[O-])c(N[C@@H](C[NH3+])CC(C)C)c1
",1.97172,0.602728931033,3.3121108046035816
"COc1ccccc1[C@@H]1CCCN1C(=O)N[C@@H]1CCC[C@@H]1SC
",3.8258,0.881572905623,3.3579633973300345
"O=C(CCC(=O)N1CCN(c2nsc3ccccc23)CC1)Nc1ccccn1
",2.7588,0.7147484442569999,2.2968557622986854
"O=c1[nH]n(C2CCCCCC2)c2c1[C@H](c1cccnc1)CC(O)=N2
",3.5903,0.8066899874160001,3.5274914793049814
"Cn1cc(C(=O)N/N=C/c2ccccn2)ccc1=O
",0.5442,0.655621277387,2.29901304608862
"COC(=O)CCN1CCN(C(=O)NCCc2c(C)nn(C)c2C)[C@H](C)C1
",0.85824,0.7683767419249999,2.9184435029615687
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2ccc(-c3ccc(C)cc3)o2)C1
",2.13812,0.916880278739,3.7943556725158865
"CNC(=O)[C@@H]1CCCN1Cc1nc(N)nc(Nc2ccc(F)cc2)n1
",1.0469,0.7529934578740001,2.7897510568251445
"C=CCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2cccc(Cl)c2)S1
",4.069,0.4174066259400001,3.378834358201168
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",3.5357,0.852612084347,3.2475144511127034
"CCCc1n[nH]c(=S)n1NCc1ccc(N2CCCC2)cc1
",3.23709,0.790462262617,2.4119029244944485
"CCCN(C(=O)c1cc(C2CC2)on1)[C@H]1CCc2ccccc2C1
",3.9617,0.807300025539,2.952736543805697
"CCOC(=O)c1n[nH]c2ccccc12
",1.7396,0.739199587251,1.853491354922907
"COc1ccc(Br)cc1S(=O)(=O)N(C)CC(=O)[O-]
",-0.1719,0.7684815408069999,2.5704157533241574
"COc1cccc(OC[C@H]2CCCN(C(=O)CSC)C2)c1
",2.6756,0.806434176756,2.513000537505375
"Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)c1
",4.3956800000000005,0.628195307693,2.9447949677239027
"O=C(Nc1ccccc1)C(=Cc1cccc(NC(=O)C(F)(F)F)c1)C(=O)Nc1ccccc1
",4.8482,0.271033144405,2.2688038245544457
"C=CCN1CCn2ncc(C(=O)NCc3ccco3)c2C1
",1.4077,0.852928866485,2.767325335438475
"Cc1cc(C(=O)NCCc2ccc[nH]2)c(N)c([N+](=O)[O-])c1
",1.7860200000000002,0.444904301869,2.549331418840657
"COCC[S@](=O)[C@H](C)C(=O)Nc1ccc(F)c(Cl)c1
",2.2012,0.878896745321,3.0961299568467653
"COCCNC(=O)[C@H]1CCC[NH+](C2CCN(Cc3cc(F)ccc3F)CC2)C1
",0.9867,0.6856365298870001,4.02089505119758
"C[C@H](C[C@H]1CCCCC[NH2+]1)NCc1nccs1
",1.5173,0.84425606032,4.4678086268370105
"Cn1nc(-c2cccs2)cc1C(=O)N1CC[C@@H](c2ccccc2C(=O)[O-])C1
",2.1418,0.6972160142530001,3.1598416201699666
"CCOc1cccc([C@H]2CCCc3nc(N)sc32)c1
",3.5922,0.906897170683,2.9067430633949254
"O=S(=O)(Oc1ccc(Cl)cc1)c1cccs1
",3.1692,0.7962027571060001,1.9926407830406399
"COCCCCC(=O)Nc1cc(C(F)(F)F)ccc1F
",3.5997,0.62647329055,1.8893952825709237
"Cc1sc2ncn(CCC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2c1C
",1.9255400000000005,0.577145492912,2.3468145314864994
"CCCCNC(=O)C1CCN(C(=O)NC2[C@@H](C)CCC[C@@H]2C)CC1
",3.149,0.746764396896,3.0306429454273465
"Cc1nc(C2CCN(C(=O)[C@@H]3CC(=O)N(C(C)C)C3)CC2)no1
",1.34092,0.848718450933,3.0295611131239615
"Cc1ccc(OC2CCN(C(=O)c3cccc(F)c3)CC2)cn1
",3.21272,0.860134383441,2.046062150596212
"CCn1c(N[C@@H](C)c2ccccc2O)nc2ccccc21
",3.9349,0.735673729277,2.536502075966913
"C=CCn1c(C)nnc1S[C@@H](C(=O)Nc1cccc(F)c1)C(C)C
",3.66702,0.596117919064,2.8703715392450397
"Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NC4CC4)CC3)s2)cc1
",2.22962,0.7842085699089999,2.294161356793269
"O=[N+]([O-])c1ccc(N[C@@H]2CCN(C/C=C/c3ccco3)C2)nc1
",2.7824,0.647825961172,3.0519452549150072
"COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)CC2
",3.6041,0.770163979628,2.8670291342684733
"Cc1ccc(CN2CC[NH+](CCC(C)C)[C@@H](CCO)C2)s1
",1.5541200000000002,0.807009293235,4.486427939222628
"COC(=O)c1ccc(-c2noc(C[NH+]3CCN(c4ccc(Cl)c[nH+]4)CC3)n2)cc1
",0.8958,0.632282983551,4.0391358006421045
"COc1cccc([C@H](CO)NC(=O)CCc2ccccc2Cl)c1
",3.131,0.807212801871,2.3441590569109447
"Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cc(-c3cnn(C)c3)nc3cc(C)ccc23)c1
",4.35034,0.4674427784,3.0715054482618087
"COc1ccc(C[NH+]2CCN(CCS(=O)(=O)c3ccccc3)CC2)cc1F
",1.0087,0.7736561920589999,3.1928492385612985
"CC(C)c1ncc(C[NH+](C)[C@@H](C)C2(C)CC2)s1
",2.4698,0.852450262053,4.747056011452396
"Cn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1cccs1
",2.4206,0.638412225398,2.4627587647284432
"COC(=O)N[C@@H](C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)C(C)C
",-0.4512,0.6654331867800001,4.210326001090822
"Cc1nc(C)c(CNC(=O)N(Cc2ccccc2)CC2CCOCC2)s1
",3.89834,0.808028867369,2.414289797155968
"CCSc1cncc(Sc2nnc(C3CC[NH2+]CC3)n2C(C)C)n1
",2.353,0.7931364256029999,3.965031466197376
"Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)Cc2cccnc2)C1
",3.33712,0.8537080479510001,2.9337835560293666
"COCCCN(C)C(=O)Nc1cc(C(C)(C)C)on1
",2.4723,0.8331461920640001,2.510785595108228
"C[C@@H]1CCC[NH+]1CC(=O)NCCc1nc2ccccc2n1C
",0.2992,0.8538817457260001,4.055533006578817
"CN(CC(C)(C)O)c1ccccc1C(F)(F)F
",2.9125,0.879775718419,2.4167637846377588
"CC(C)CC[NH+]1CCC(CNC(=O)N2C[C@@H]3CC[C@H]2C3)CC1
",1.5213,0.8012805142820001,5.207707491135712
"C[C@H](CNC(=O)NCCC(=O)N1CCCCC1)C[NH+]1CCCCC1
",0.3931,0.641983169379,3.8271111257454975
"COc1cc2c(cc1OC)CN(c1[nH+]cccc1N)CC2
",1.6628,0.939642765613,3.228080543509092
"CCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1
",3.022,0.831461275352,2.137010516008281
"C[C@@H](CO)NC(=O)NCc1ccc(Sc2ccc(F)cc2)cc1
",3.1569,0.7497975416220001,2.4786605953724834
"CC[C@@H](c1ccccc1)c1nnc(NC(=O)Nc2ccccc2F)s1
",4.8631,0.655904932237,2.5894196917113863
"COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC
",4.5018,0.578676925086,3.1562447308538086
"[NH3+]C1(CCC(F)(F)F)[C@H]2CCC[C@H]21
",1.7395,0.698390752019,4.663835342396993
"COc1ccc(OC)c(/C=N/NC(=O)C23CC4CC(CC(C4)C2)C3)c1
",3.3703,0.646528010748,3.5277481652572833
"COCCSCCC(=O)Nc1cc(N)ccc1C
",2.28542,0.589113364421,2.106000964453454
"Cc1ccc(C(=O)N(C)[C@@H]2CCC[C@H](C)C2)cc1
",3.64572,0.758083032122,2.6105787017576
"CC(C)(CNC(=O)NCC1CCN(c2cc[nH+]cc2)CC1)[NH+]1CCCCC1
",0.8637,0.7014549802429999,4.245065015092459
"Cc1ccc(-c2cc(-c3nnc(SCc4ccnn4C)n3N)[nH]n2)cc1
",2.38322,0.415365774937,2.7160399510021223
"Cc1ccsc1CNc1nc2cc(N)ccc2o1
",3.39202,0.693629010397,2.5355334733291937
"C=CCCO[C@H](C)C(=O)N1CCCN(c2nc(CC)ns2)CC1
",2.1204,0.565069861761,3.160715743301477
"COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2OC)cc1Cl
",4.0387,0.616553126325,2.682137890238373
"O=CN1CCN([C@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
",1.5875,0.427574366104,3.2388559945341147
"COc1ccccc1C[C@@H](C)[NH2+]CCc1cn2ccccc2n1
",2.08,0.7290201352860001,3.4881900310344087
"COc1cc(OC)cc(-c2nnc(SCC#N)o2)c1
",2.36948,0.7763378914139999,2.3849899691655434
"C[NH+](CC1CCCC1)[C@@](C)(C[NH3+])C1(C)CC1
",0.4920000000000001,0.697815561767,5.171649461310798
"CNC(=O)c1n[nH]c2c1[C@H](c1cccc3nsnc13)CC(=O)N2
",1.2481,0.662838968621,3.636869417319766
"Cc1n[nH]c(C(N)=O)c1[N-]S(=O)(=O)c1ccc(Br)s1
",2.03512,0.866433370903,3.7517403462394494
"CC[NH2+]CCCc1nc2ccccc2n1CC
",1.5721,0.760634235931,3.049770506487338
"COc1cccc(OC)c1C(=O)N(Cc1ccsc1)C1CC1
",3.5701,0.797468798284,2.202329312521744
"Cc1ccc2c(c1)C[C@H](Cn1ccnc1/C(N)=N/O)O2
",1.28972,0.385752460383,3.2939524695496623
"C[C@@H](NC(=O)C(C)(C)C)C(=O)OCc1ccccn1
",1.6756,0.846842440439,2.57043074747555
"COc1ccc(OC)c2c1cc(C(=O)NCC(=O)N1CCN(Cc3ccccc3)CC1)n2C
",2.2697,0.598998807972,2.294218295807285
"O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccoc1
",3.1106,0.868489761972,2.5611655717904025
"COCC[C@@H](C)C(=O)Nc1cc(Cl)ccc1Sc1nccn1C
",3.8358,0.795629789929,2.867459430431653
"CC(C)N(C(=O)Cc1ccc(F)cc1F)C1CCOCC1
",2.9233,0.847487083307,2.369085530246494
"CN1C(=O)C(=Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N(C)C1=O
",2.3396,0.361646511079,2.156796115684177
"Cc1ccc(C)c(-n2nnnc2Sc2cccc(Cl)c2C#N)c1
",3.95542,0.696323629904,2.479064270015254
"C[C@@H](O)[C@H](O)C1=N[C@H]2C(=O)N=C([NH-])NC2=[NH+]C1
",-3.4316,0.40683803173,6.085472054782952
"NC(=O)N1CCC[C@H]1C(=O)N1CCC(Cc2cccc(F)c2)CC1
",2.1499,0.924090248746,2.6509971871265723
"Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1C
",4.9736400000000005,0.218608150276,2.7662913748808364
"O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(OCc2ccccc2F)c1
",4.0052,0.496469942247,2.245196751879515
"CCn1nc(C)c(CNC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)c1C
",3.50474,0.896940932819,3.2601910388139625
"COc1cccc(/C=C/C(=O)c2ccc(F)cc2)c1O
",3.4360000000000004,0.670497647272,1.9149418942925376
"c1ncn(C[C@@H]2CCC[NH+]2CC2CCCC2)n1
",0.5156,0.841843530563,4.692533115524794
"COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1
",0.8305,0.825997073151,4.3256762278201615
"CN(CC1=Cc2cc(Cl)ccc2OC1)Cc1[nH+]ccn1Cc1ccccc1
",3.9117,0.62734288733,3.345681755411536
"CN(CC(=O)NC1CC1)C(=O)C[NH+](C)Cc1cccs1
",-0.5002,0.740804165383,3.7880846005765294
"CC[NH2+][C@]1(CO)CC[C@H](N2CC[C@H]([NH+](C)C)C2)C1
",-1.9279,0.570582241303,5.8480264909075546
"CCOc1cccc2c(SCC(=O)[O-])cc(C)nc12
",1.7839200000000002,0.784608354579,2.6702405255274204
"COc1ccccc1N1CC[NH+]([C@H]2CC[C@H](O)C2)CC1
",0.3135,0.854335280748,4.1996062329608375
"COc1ccccc1[C@@H](C)CNC(=O)C[C@H]1OCCc2ccccc21
",3.619,0.8519015976279999,2.9542537427115594
"CC(C)n1nccc1NC(=O)CSc1ncccc1Cl
",3.2432,0.847518868926,2.3390050811057232
"CCc1cccc(NC(=O)CNC(=O)NCc2ncn(C)n2)c1
",0.8154,0.745825333655,2.3798214297785685
"C/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccco1
",1.63334,0.6762255227789999,2.3988872599250985
"O=C(CC1CCN(C(=O)Nn2cnc3ccccc32)CC1)N1CCCC1
",2.4243,0.919119308114,2.4576940643624456
"CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3cccs3)CC2)N1C(=O)c1ccccc1C
",3.05622,0.742981025168,3.479851400718172
"Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)N2CCCCCC2)n1
",2.06528,0.846568834138,2.472119874079045
"C#C[C@@H](OC(=O)CCc1nc[nH]n1)C1CC1
",0.6923,0.59441417539,4.135700777036922
"Cc1ccncc1[N-]S(=O)(=O)c1ccccc1Cl
",3.43752,0.8475943974429999,3.160332964453453
"CCOC(=O)c1c(C)nsc1N[C@H]1CCC(=O)N(C)C1
",1.6609200000000002,0.862923367831,3.178931873303803
"Cc1nn(-c2ccccc2)c(C)c1/C=C\C(=O)/N=c1\[nH]nc2ccccn12
",2.60564,0.570147032628,2.9708709322522235
"COC[C@@H](O)CN(C)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C
",1.6905,0.752562080267,3.719160893840472
"C=C1C=C([O-])N2C(=NC(NCc3ccccc3)=[NH+][C@@H]2c2ccccc2OC)N1
",-0.0896,0.7168190855300001,4.01165933353074
"CC1=C(C(=O)OC(C)C)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1
",3.0011,0.855930914234,2.9549744512584013
"CC[C@@H](C)[C@@H](C(=O)NCc1ccc([N+](=O)[O-])cc1)c1ccccc1
",4.0409,0.593933214706,2.657788754841814
"CCc1nc(N2CC[NH+](CC=C(C)C)[C@H](C(=O)[O-])C2)no1
",-1.5784,0.699378062746,5.059807002298651
"CS(=O)(=O)N1CCOC[C@H]1C1CC1
",0.0568,0.657721657039,3.040862381367744
"CC[C@H](C)n1ncc(C(=O)Nc2cnc(Br)cn2)c1C1CC1
",3.5363,0.860302705699,3.255420122935876
"CC[C@@H]1CCCCN1C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
",2.8361,0.613930627337,2.666565141332189
"CC[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1cnc2ccccc2c1=O
",3.8289,0.645669057794,2.6984361243087167
"CCc1nn(C)c(OC)c1C[NH2+][C@@H]1CCCSc2ccc(Cl)cc21
",3.3351,0.866048704418,4.04486098803155
"COc1ccc(OC)c(-c2csc(NC(=O)Nc3cc(Cl)ccc3OC)n2)c1
",5.1333,0.5555247899469999,2.0621185475837915
"N#CNC(=O)/C=C/c1ccccc1F
",1.43618,0.439918306702,2.3703302898341505
"O=C1OCC[C@H]1S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1
",-1.7355,0.674935932734,4.980787508327134
"C[C@@]1(C[NH2+]C[C@@H]2CCCCO2)CCCO1
",0.688,0.760160163952,4.527535974989184
"COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1C
",3.89362,0.6565004395699999,1.8935944933065516
"O=C1NCCN[C@@H]1C(=O)c1ccccc1
",-0.0427,0.540131503961,2.8165800179880343
"CCN(CC[NH3+])C(=O)C1(CC(C)C)CCCC1
",1.6833,0.76162033288,3.4319301269910567
"CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1C[C@H](C)C[C@@H](C)C1
",2.7019,0.791593050243,3.0825258746551327
"O=C(CSc1nc(CCC2CCCC2)n[nH]1)NC(=O)Nc1ccccc1
",3.3679,0.633954888888,2.442306614969734
"C[C@@H](NC(=O)COc1cccc(CO)c1)c1ccccc1Cl
",3.0885,0.8493161052,2.2504147655750977
"Cc1occc1C[NH+]1CCC([NH+]2CCC[C@@H](O)C2)CC1
",-0.8250799999999999,0.708524363135,5.7951415114754266
"C[C@H](Nc1nccc(N2CCC(O)CC2)n1)c1ccc(-n2cncn2)cc1
",2.1915,0.7180437788249999,2.9432664232150234
"COC(=O)[C@@H](NC(=O)C1=CCCCO1)c1ccc(F)c(F)c1
",1.9894,0.868312375869,3.0507989375638704
"CCOC(=O)C1=C(CN2CCN(c3cccc[nH+]3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1
",2.1474,0.652437386941,3.5946867196698102
"FO[C@H](NNc1ccccc1)C(F)F
",2.0954,0.573674989452,3.4904724140079466
"Cc1cc(=O)oc2cc(OCc3csc(-c4ccc(C(N)=O)cc4)n3)ccc12
",3.90282,0.50263804209,2.2396981215857394
"O=C1NC(=O)N(Cc2ccccc2)C(=O)[C@H]1c1ccccc1
",2.0488,0.885079678998,2.4256396149193016
"C/C(=N\c1ccccn1)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1O
",3.33022,0.438193507784,2.7267971702425764
"CCOc1cccc([C@@H](C)NC(=O)c2ccc(S(C)(=O)=O)cc2)c1
",2.9798,0.863159445355,2.2097988119723126
"CC(C)c1nn(C)c(N2CCOCC2)c1CN1CC[NH+](C)CC12CCCCC2
",1.4133,0.852534593998,4.6230781095783025
"Cc1ccccc1-c1noc([C@@H](C)S(=O)(=O)CC(=O)NCC2CC2)n1
",2.0470200000000003,0.811303912337,3.0155690228150647
"CC[C@H]1C(=O)NC(=O)C[C@H]1c1ccccc1C(F)(F)F
",2.8617,0.842897861969,3.24025291731097
"Cc1cc(NC(=O)C[C@H]2CSc3nc4c(cnn4-c4ccc(C)c(C)c4)c(=O)n32)no1
",3.17106,0.482650230576,3.2258763549413363
"CCN(c1ncc([N+](=O)[O-])cc1Br)[C@@H](C)CC(=O)[O-]
",1.1071,0.57923113098,3.7302886298284914
"O=C(N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1)c1ccc(F)c(F)c1
",4.0173,0.8706056895919999,3.0511125206282648
"O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(C[C@@H]2CCCO2)nn1
",1.5139,0.8417082617939999,2.7985040084146338
"NC(=O)c1ccc(C(=O)Nc2ccccc2NC23CC4CC(CC(C4)C2)C3)cc1
",4.4185,0.677399739191,3.3748299824699988
"O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccccc1
",3.1982,0.7333512822589999,2.1287658099265183
"NC(=O)COc1ccc(C=O)nc1
",-0.2418,0.669796843848,2.3656359038549795
"Cc1cn(CC(=O)N2CC[C@@H](Cc3cccc(C(N)=O)c3)C2)c(=O)[nH]c1=O
",0.03512,0.793694607278,2.811830878911225
"Cc1nc(CNC(=O)N2CCc3c(F)ccc(F)c3C2)sc1C
",3.3060400000000003,0.897740058842,2.624841936435372
"Cc1nccn1-c1ccccc1CNC(=O)C[C@H]1NC(=O)c2ccccc21
",2.67172,0.7315378819930001,2.8733521096804573
"Cc1ccc(CNC(=O)N/C=C(\[O-])N2CCc3ccccc32)cc1
",2.01612,0.850570044923,2.638648188605403
"COC[C@H](O)CC[NH2+][C@H](C)C(C)(C)C
",0.3818,0.6713789680300001,4.544663861457824
"CN(C(=O)c1ccc[nH]c1=O)[C@@H]1CCc2ccccc2C1
",2.0044,0.920357497023,2.7306459221207597
"COc1cccc([C@H](CNC(=O)Cc2ccccc2Cl)N2CCOCC2)c1
",3.0808,0.78191221882,2.5014976718106343
"C[C@@H](OCC1CC1)C(=O)N1CCO[C@H](c2cccc(OC(F)F)c2)C1
",3.003,0.746563858416,3.228419347107165
"NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-n3cccc3)ccc2Cl)cc1
",2.7506,0.658561654732,2.1327235326882232
"O=C(N/N=C\c1ccccc1)c1ccc(Cl)cc1
",3.1039,0.658608820726,1.563919568003751
"CC[NH+](CN1C(=O)C[C@H]1c1ccccc1)C1CCCCC1
",2.155,0.827627969565,4.034770401872509
"CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1S(=O)(=O)N1CCOCC1
",-1.8834,0.674922985161,3.974923556029365
"CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2F)[C@@H]([NH3+])C1
",2.1606,0.865800192177,3.4383548314205283
"COc1cccc(CNc2cc(C)c(N)c[nH+]2)c1
",2.01202,0.8688334499429999,3.1510887291593366
"COc1ccc(OC)c([C@@H](Br)[C@H](C)c2ccncc2)c1
",4.3385,0.7295981986839999,2.9510987964318485
"CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCc2ccco2)c(C)c1
",2.42142,0.8185578872020001,3.293807904841966
"Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NNC(=O)c3ccccc3)C2=O)cc1
",1.22322,0.554110048163,2.501044935108649
"C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3C)N=C2C)cc1OC
",4.13014,0.561767667086,2.5102181955502374
"COCC(=O)N1CCO[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)C1
",2.2898,0.745292897061,3.224832134569363
"CCN(CC)C(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc(C)cc1
",3.77342,0.779107123827,2.167973720232892
"CCn1nc(C)c(Cl)c1C[C@@H](C[NH2+]C)c1ccc(Cl)cc1
",3.03772,0.859696405684,3.560194701961608
"COc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(N)=O)cc1C
",-1.23768,0.669518917868,4.292932996993612
"CC(C)C(=O)N1CCC[C@H]1C(=O)Oc1ccc(Cl)c(Cl)c1
",3.5458,0.6140502866800001,2.557360456533715
"C[NH+](C)CCN(Cc1ccco1)C(=O)Cn1nc2ccccn2c1=O
",-0.7377,0.6400795297640001,3.2858347681376405
"COc1cc(OC)c([C@H]2CC[NH2+][C@H]2C(=O)[O-])cc1OC
",-1.1184,0.7780362873309999,4.1877807494788035
"C=C(Br)CNC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O
",2.148,0.729721123247,3.935271012470984
"Cc1ccc(C(=O)OC2CCN(C(=O)c3ccccc3F)CC2)c(F)c1
",3.73482,0.762196218264,2.0452324399378448
"O=c1[nH]nc(CN2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)[nH]1
",1.9783,0.9078286156799998,3.1773043836592203
"CCN(C(=O)CS(=O)(=O)NC)[C@H](C)c1cccc(OC)c1
",1.1539,0.8294405386779999,2.8416563067361444
"Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2C)c1
",3.66334,0.672195812667,2.050906057411744
"O=C(Cc1ccccc1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
",2.1973,0.8534904295769999,2.5618310397445416
"COC[C@@H](C)NC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1
",-2.266,0.524855789059,4.290818866310796
"C[C@@H]1C[NH+](CC(=O)NCc2ccc(N(C)C)cc2)C[C@@H](C)S1
",0.7775,0.854957110082,4.195239545941093
"C[NH+]1CCN(C(=O)CN2CCC[C@@H]([NH+]3CCCCCC3)C2)CC1
",-1.7334,0.686205533163,5.014166380058518
"CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2
",1.5087,0.922888027328,2.7354001326470763
"Cc1ccc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccccc2F)c1
",5.23674,0.5915569729379999,2.1150304573425167
"CC(C)c1ccc(C(=O)CSc2n[nH]c(N)n2)cc1
",2.4853,0.646483793598,2.2026663600702374
"C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)C(=O)[C@@H]1CCC(=O)O1
",2.9960000000000004,0.795034204199,3.52905704972028
"Cn1cc(-c2nc(-c3cccc(Br)c3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21
",3.9937,0.421817290836,2.5988240147519233
"O=C(c1cccs1)N1CCC[C@H](C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)C1
",4.8103,0.645388812859,2.7749589717894185
"Cc1nn(C)c(Oc2cccnc2)c1C[NH2+]CC[S@@](C)=O
",0.35772,0.766225561504,4.077666378444096
"Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cccnc1
",3.95804,0.714423276557,2.0200943424515567
"Cc1csc([C@@H](C)NC(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)n1
",4.38572,0.802965591835,3.1047054663219384
"O=C(NC[C@H]1CCCO1)[C@@H](CC1=c2ccccc2=[NH+]C1)N1C(=O)c2ccccc2N[C@H]1O
",-1.5512,0.466148611293,4.497193194408352
"NC(=O)c1oc2ccccc2c1NC(=O)[C@H]1SCCc2sccc21
",3.5623,0.731409761155,3.280089721063222
"CC[C@H]1COCCN1Cc1cc(Cl)c(OC)c(OC)c1
",2.968,0.828164055934,2.670867217959149
"Cc1ccc(C)c(-n2c(N)c(C(=O)NC3CCCC3)sc2=S)c1
",4.13973,0.789012188318,2.4221602056661418
"CCS(=O)(=O)N1CCC(NC(=O)N[C@H](C)CCC(C)C)CC1
",1.9244,0.751385907915,2.7588292964242385
"CCCOC[C@@H]1CCN(C(=O)Cn2c(C)cc(=O)c3ccccc32)C1
",2.58502,0.756486129173,2.7345302550916677
"CNC(=O)c1ccc(C[NH2+][C@@H](c2cccnc2)C(C)C)cc1
",1.9019,0.8607702041709999,3.392074815202889
"Cc1nc2ccccc2n1C[C@H](O)COCc1ccccc1Cl
",3.57582,0.73281692427,2.514961725012073
"CC(C)c1ccc(C[NH+]2CCN(CC(=O)N[C@H](C)C(=O)N(C)C)CC2)cc1
",0.1034,0.730006860784,3.7420747708031183
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCC2(CCCO2)CC1
",3.41344,0.8106980972210001,2.921201375351835
"O=C(Oc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
",2.8257,0.373630142347,2.260036897459676
"CC(=O)c1cccc(S(=O)(=O)Nc2cccc(-c3ccn[nH]3)c2)c1
",3.0801,0.6891923204620001,2.1289190030850413
"Fc1cccc2ncnc(N3CCN(Cc4ccon4)CC3)c12
",2.0791,0.740876044554,2.4914320806661423
"CC[NH2+][C@H](c1cccc(OC(C)C)c1)c1cc(C)ccn1
",2.84992,0.879677288987,3.5063200942198467
"CS(=O)(=O)c1nc(C(=O)NCC(C2CC2)C2CC2)c2ccccn12
",1.9038,0.8706314980519999,2.7196146221718376
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1sc2cccc(Cl)c2c1Cl
",3.125,0.8789594587299999,2.899162606470892
"CCC[C@H](C)NC(=O)CN1C(=O)N[C@@](C)(c2cccs2)C1=O
",1.8199,0.789294870881,3.1175535560293675
"Cc1ccc(-c2n[nH]cc2CNc2ccc3c(c2)COC3)o1
",3.62042,0.7515682099519999,2.9571148364766966
"Oc1ccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2ccc(F)cc2)cc1O
",1.4029,0.455785720697,3.8199481693369775
"COc1ccc(CC(=O)N[C@H](C)c2cc3ccccc3o2)c(OC)c1OC
",3.8785,0.66225221124,2.6315363202067723
"CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)nc([O-])c32)cc1OC
",4.3773,0.386913985861,3.272914855580721
"Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1NC(=O)c1ccc(Cl)cc1
",3.02742,0.714021634049,4.216021270551551
"O=C1COc2cc(S(=O)(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)c(Cl)cc2N1
",2.6444,0.8287669470710001,3.2847486977899374
"O=C(NNC(=O)[C@H]1CCCO1)c1cc2c(s1)CCCCCC2
",2.3471,0.822270691466,2.819187966567654
"C[NH2+]Cc1cncc(Oc2ccc(Cl)c(C)c2)n1
",1.92392,0.923421541757,3.172688729159334
"Cc1nn(CCCNC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(C)c1Br
",4.76534,0.664866407226,5.0597368091634065
"CCN(Cc1ncn(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
",1.2763,0.839488081997,3.0654154390951263
"COc1ccccc1[C@H]1C[C@H]1C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1
",1.7623,0.832681234605,4.358068080958022
"CSCC[C@@H](NC(=O)[C@@]1(C)Oc2ccccc2NC1=O)C(=O)[O-]
",-0.236,0.717452422324,3.6519889828054537
"Cc1nc(-c2ccccc2)sc1C(=O)Nc1n[nH]c([C@@H]2CCCO2)n1
",3.3404199999999995,0.734847736954,2.966999617949531
"C[C@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1C)c1ccc(-c2cncnc2)cc1
",4.4373,0.680908687096,3.307413686501381
"O=C(COC(=O)c1ccc(Cl)nc1[O-])NCc1ccc2c(c1)OCO2
",1.0105,0.631883226946,2.5895428938147784
"Cc1ccc(C#N)cc1NC(=O)N[C@H](C)c1ccc(Cl)s1
",4.4643,0.83857651895,2.6594976197334894
"CC[C@@H](C)n1ncc(C(=O)OC[C@@H]2CCCO2)c1C1CC1
",3.0673,0.7471760897390001,3.375006557214805
"O=C(NCc1ccc(C(=O)N2CCCC2)cc1)NC1CCCCC1
",3.0545,0.881373715845,1.8378571995944133
"CCn1cc(C(=O)N[C@H]2C[C@@H]2c2ccccc2F)cn1
",2.3280000000000003,0.930199116178,2.9752990711571243
"CN[C@@H](c1cncc(Br)c1)c1cc(Cl)cnc1N
",2.7835,0.904241090088,3.0647169584497345
"CC1(C)[C@](C)(C(=O)[O-])CC[C@@]1(C)C(=O)N1CCc2ccccc2C1
",2.1538,0.8385179564830001,3.7236650738385455
"C[NH2+]CC1(CN(C)C[C@@H]2CCC[NH+]2C)CCCC1
",-0.6511,0.675342976622,5.5798285660109945
"C=C[C@@H](C)Oc1cnc2ccccc2c1C(=O)[O-]
",1.5516,0.770055936664,3.338959419988196
"COc1cccc(S(=O)(=O)Cc2c(C)noc2C)c1
",2.27394,0.861219236943,2.1589039731103163
"CCn1nc(C)c2c(C(=O)Nc3cc(C[NH+](C)C)n[nH]3)cc(C)nc21
",0.68794,0.6471005397730001,3.5793127746381814
"C[C@@]1(CO)CCC[C@@H]1Nc1nccc(OCc2ccccc2)n1
",3.0186,0.848615961728,3.3040302818049625
"Cc1cc(CS(=O)(=O)c2nncn2-c2ccccc2C)on1
",1.84604,0.7336444842479999,2.6894571040850193
"CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cnn(C)c2)c(C)n1
",2.2509200000000003,0.848693417162,3.0887138312813636
"CCNc1nnc(S(=O)(=O)Cc2ccc(C#N)cc2)s1
",1.81548,0.911002657773,2.4951501360507784
"Cc1ccc(NC(=O)Cc2c(C)nn(C)c2C)cc1Br
",3.28906,0.918966563392,2.0692619492375908
"[NH3+]CCCOC1CCN(c2ncc([N+](=O)[O-])cn2)CC1
",0.0022,0.459535158248,3.0906834067274698
"O=C(CNC(=O)c1cc(-c2ccccc2)on1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1
",3.51,0.433950621545,2.8795318556500686
"CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCC3
",4.5735,0.490006872839,2.887839005047555
"Cc1ccc2c(c1)N(C(=O)C[C@@H](O)c1ccc(Cl)cc1)C[C@@H](C)O2
",3.88602,0.887944739544,3.035179110754556
"O=[N+]([O-])c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1
",4.6689,0.250631686676,2.1727138226201266
"Cc1cccc2nc(N3CCCC[C@H]3C[NH3+])nn12
",0.63852,0.860992143159,3.6159744140710366
"Cc1ccc(CNc2ccc(S(=O)(=O)C(C)(C)C)nn2)o1
",2.56232,0.931964519565,2.711664673063748
"C[NH+](C)C[C@@H]1C[C@@H](O)CN1c1ccc(C(N)=O)cn1
",-1.7354,0.640661569013,4.1804718642606185
"COC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccccc1
",3.0064,0.238638715798,2.4876301048482747
"C/C(=C\c1ccccc1)C[NH+]1CCN([C@H](C)C(=O)Nc2cccc(F)c2)CC1
",2.4567,0.804941427161,3.545329846351253
"CCc1cccc(CC)c1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O
",3.7848,0.734506417157,2.7452031180162955
"CCc1ccc(C[NH2+][C@@H](CC)c2nccs2)cc1
",2.9202,0.8436045210680001,3.690389502828433
"Cc1nn(C(F)F)c(C)c1CC(=O)NCC(=O)OC1CCCCC1
",2.42964,0.8052444914129999,2.5879062305634455
"CCCNC(=S)N(C[C@@H]1CCCO1)C1CC[NH+](C)CC1
",0.429,0.735968437894,4.192769473598245
"C1=C[C@H]2N=C(SC[C@H]3C=[N+]4C=CC=C[C@@H]4N3)[C@H](SC[C@H]3C=[N+]4C=CC=C[C@@H]4N3)N[C@@H]2C=C1
",1.5732,0.544533849537,6.773600762846321
"Cc1ccc(C(=O)NNc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1
",3.01282,0.491011664783,2.3744699182480287
"CCCc1cc(C(=O)NCC2(O)CCOCC2)[nH]n1
",0.6335,0.743475054518,2.828328430704003
"COc1ccc(C(=O)[C@@H](C)Sc2nc3nc(C)cc(C)n3n2)cc1
",3.11324,0.517308523405,2.7178001688244158
"C[NH+](CCS(C)(=O)=O)C[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
",0.5772,0.823531980574,4.6906532981768985
"O=C(CNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1
",1.6272,0.8253501529680001,2.5504054401267684
"COc1ccc(Cl)cc1CN(C)C(=O)N[C@H](C)C[NH+]1CCCCC1
",1.9473,0.8244674468880001,3.8537840953456577
"COc1ccc(CC(=O)N2CCC(c3nc4ccccc4cc3NC(C)=O)CC2)cc1OC
",4.1591,0.590005496997,2.34411158549632
"COc1ccc(Cn2ccc3nc(N)nc(Cl)c32)cc1
",2.7238,0.748993430855,2.268790289318563
"Cc1cc([C@H](O)[C@@H]2CCO[C@]3(CCOC3)C2)ccc1F
",2.75322,0.900139847958,4.177699502076639
"COc1cccc(N2C(=O)[C@H](Cc3ccccc3Cl)S/C2=C(\C#N)C(N)=O)c1
",3.26018,0.5892214659539999,2.968008248718116
"[NH3+]C[C@@H](CCCOc1ccccc1)c1cccc(Br)c1
",3.6338,0.750882281569,2.875859184613184
"C[C@H](c1ccco1)N(C)C(=O)CNC(=O)c1cc2ccccc2[nH]1
",2.7103,0.7533719938950001,2.771515739162771
"COc1ncccc1C(=O)Nc1cccc(F)c1
",2.4816,0.903903842303,1.7194398603810566
"CCn1ccnc(NC[C@H](O)c2ccc(OC)c(OC)c2)c1=O
",1.4259,0.8110137102320001,2.6919637573547317
"Cn1ncnc1NC(=O)NC[C@H]1Cc2ccccc21
",1.2765,0.8796394220739999,3.041592014443877
"CCn1nc(C(C)C)cc1C(=O)NCc1c(F)cccc1Cl
",3.7489,0.884133329801,2.3248664341098326
"Cc1ccccc1[C@H](NC(=O)NCc1ncn(C)n1)[C@@H]1CCC[C@H](C)C1
",3.49032,0.843069275898,3.6277260678928136
"Cc1nc(C2CCCC2)sc1C(=O)N1CC[C@H](C[NH+]2CCCCC2)C1
",2.6400200000000003,0.8910239763339999,4.034638606358383
"CC(=O)c1ccc(O[C@@H](C)C(=O)NCc2cccc(Cl)c2)cc1
",3.6263,0.8011085310430001,2.1751106323547305
"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1
",1.9821,0.318000935391,4.098781348683013
"NC(=O)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",-0.6465,0.603264487042,3.5323108250205766
"CCO[C@@H](C)c1nc(C[NH+]2CCc3nn(C)c(=O)cc3C2)cs1
",0.4755,0.880850063638,4.748376066491
"COc1cc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)ccc1OC1CCCC1
",3.5599,0.8522838401299999,3.4539493527161
"CC1=C(C(=O)N2CCC(N3C[C@H](C[NH+]4CCCC4(C)C)N=N3)CC2)[C@H](C)N=N1
",1.6144,0.801192818924,5.3918020019833675
"CC[C@@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)Nc1cc(C)cc(C)c1
",4.59914,0.746160163448,2.8006844878729016
"CCCc1cc(NC(=O)N2CCN(Cc3csc(C)n3)CC2)n(C)n1
",2.48722,0.8865233746019999,2.52350454061868
"CCN(C(=O)CNc1cc(NC(C)=O)ccc1OC)[C@@H]1CCS(=O)(=O)C1
",1.1011,0.740187120767,2.8071906318889788
"C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)C[C@@H]1O
",2.1585,0.902690617791,3.3159877244720786
"C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CSc2nc(C(C)(C)C)cc(=O)n2C1
",3.4002,0.767348292092,3.4354849032685864
"CC[C@H](NC(=O)N1CCC[C@@H](OC)C1)c1cccs1
",3.0196,0.912076882054,3.048709142367126
"COc1ccc(CS[C@@H](CC(=O)[O-])C(=O)[O-])cc1
",-0.8131,0.671900588198,3.4734867857652763
"O=C(CCNC(=O)Nc1ccccc1)Nc1ccc(N2CCCCC2)c2ccncc12
",4.3754,0.532176820452,2.1673011676767846
"C1=C[C@H]2C[C@@H]1C[C@H]2C[NH2+]Cc1cccc(-n2ccnc2)c1
",2.1479,0.8397025585850001,5.054112158915696
"CCOCCCNC(=O)C(=O)Nc1ccc(F)c(F)c1F
",1.5852,0.480529259488,2.1527488835900623
"COc1cc(C#N)ccc1OCCOc1ccc(F)cc1
",3.16378,0.754962537693,1.768795158893708
"O=C(Nc1c(Cl)cccc1Cl)[C@H]1CC=CCC1
",4.2882,0.765147725653,2.6096206142983758
"CN(Cc1nccs1)C(=O)C1=NO[C@@H](c2ccccc2)C1
",2.6191,0.8693488405850001,3.0388785955129407
"CCCN[C@H](c1cncnc1)[C@@](C)(CC)[NH+]1CCCC1
",1.3647,0.799301731216,4.734020528647002
"CCOC[C@H]1CCCN(C(=O)c2ccc(CNC(=O)C=C(C)C)cc2)C1
",3.1577,0.7512814816750001,2.6936760798772235
"CCOC(=O)[C@@H]1CCCN(C(=O)C[NH+](C)Cc2cc(Cl)ccc2F)C1
",1.2955,0.77545966002,3.773671970136309
"O=S(=O)(Nc1ccc(F)c(F)c1F)c1ccc(Cl)nc1
",2.9531,0.6913892744969999,2.1937798979555403
"C[NH2+][C@@](C)(C(=O)OC)c1ccc(F)cc1
",0.4071,0.7531351337109999,3.501611958954045
"CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C1
",3.2722,0.868711725185,2.8686402526907115
"C[C@@H]1C[C@H]([NH3+])CN(CC(=O)Nc2ccc3c(c2)OCO3)C1
",0.3061,0.859520878317,3.441253050044009
"CCOc1ccc2nc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])sc2c1
",4.5089,0.49832777468,2.088556730682137
"CCO[C@H](CCNC(=O)c1ccc2nncn2c1)C(C)C
",1.9103,0.8505664092659999,3.1900622063450097
"Cc1ccccc1S[C@@H](C)C(=O)NCc1ccccc1Cl
",4.44542,0.7895566591150001,2.289508360191164
"C[C@@H]1CCN(C(=O)CSCc2ccccn2)[C@H](C)C1
",2.9618,0.840617955064,3.0346578603158445
"C[C@]12CCCC[C@H]1c1ccccc1C(=S)N2
",3.3816,0.67361469049,3.541512018672546
"N#Cc1ccc(N(C(=O)/C=C/c2cncc(F)c2)C2CC2)cc1
",3.3011800000000004,0.800172735738,2.574389713802237
"C/C(=N\NC(N)=S)c1ccccn1
",0.6388,0.419301407901,2.362051288470365
"CSc1ncc(C(=O)Nc2ccc(NC(C)=O)cc2)c(-c2ccccc2)n1
",4.0762,0.497169407992,2.0270300577421185
"O=C(CSCC(F)(F)F)N[C@@H]1CS(=O)(=O)c2ccccc21
",1.9267,0.915736202532,3.2339248290033504
"Cc1cc(NC(=O)c2cc(-c3ccccc3O)no2)nn1CC(=O)N1CCOCC1
",1.66322,0.659943140477,2.589920902147851
"CCc1nn(C)cc1C(=O)N[C@H](CCSC)c1nnc2ccccn12
",2.2494,0.702481655346,3.2429434728598148
"CC(C)/N=C(\O)COc1coc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1=O
",0.5174,0.524513151963,3.9131347151422387
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)cc1
",3.72202,0.685229699972,2.764903920427395
"COc1ccc(CNC(=O)C[NH+]2CCC[C@H]2c2ccc(OC)cc2)cc1
",1.74,0.801539764039,3.6645659959985775
"Cc1nn(C)c(C)c1O[C@H](C)[C@@H](C)O
",1.18504,0.802923146562,3.361890784534747
"Cc1ccccc1NC(=O)[C@H](SC[C@@H](C)CO)C(C)C
",3.31972,0.796564423215,3.03488368654174
"CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nc1[O-]
",3.65172,0.528471703237,3.1728556117310602
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCCC2)[C@@H]1c1cccnc1)C1CC1
",-0.3728,0.782801289588,4.420038173688633
"C[C@@H](CCCO)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
",1.8852,0.455099471212,2.6437931320450616
"Cc1cccc(-c2nn(Cc3ccccc3)cc2[C@@H]2NC(=O)c3ccccc3N2)c1
",4.76092,0.501452874514,2.8120984323288774
"COc1ccc(OC)c(NC(=S)NC(=O)c2ccccc2)c1
",2.8306,0.8436841583050001,1.6824464341098349
"CCS(=O)(=O)[N-]c1ccc([C@@H](C)N[C@H](C)[C@@H]2CN(C)CCO2)cc1
",2.4112,0.814068593141,4.541150833940623
"O=C1NC[C@@]2(CCCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)C2)O1
",1.3818,0.8255405147220001,3.63996788722446
"CCCN(CC(=O)OC)C(=O)/C=C/c1cc(Br)ccc1F
",3.013,0.574068929819,2.3326930131447203
"O=C(CCc1c[nH]c2ccccc12)NC[C@H]1NN=C2C=CC=CN21
",1.845,0.7919731239219999,3.572084953999301
"CCn1ncc(Br)c1C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12
",-0.2971,0.702355623154,3.9630118194006747
"CCc1ccc([C@H](CN[C@H](C)c2cnc3cc(C)nn3c2C)[NH+](C)C)cc1
",2.4449400000000003,0.6749476028200001,3.9851363145267857
"CC1(C)CC[C@@H](CN2CCOCC2(C)C)C1=O
",2.1025,0.7418374739489999,3.666390054097708
"CC(C)[C@H](CO)[NH2+][C@H]1CCC[C@@H](C)CC1
",1.5355,0.690739296882,4.669084101167962
"C[NH+]1CCN(CCNC(=O)CCc2cc[nH+]c(N3CCOCC3)c2)CC1
",-1.7836,0.638233377584,4.092123214160018
"Cc1n[nH]c(C(=O)Nc2ccc(-n3cccn3)cc2)n1
",1.55112,0.760891951249,2.498891922712392
"CC(C)=CC(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21
",2.2568,0.801579727765,3.2229163022082323
"CNC(=O)NC(=O)CC[NH+]1CCN(CCOC(C)C)CC1
",-1.5424,0.564347976679,3.7513040978857504
"C[C@H](NC(=O)C[NH+]1CCn2cccc2[C@@H]1c1ccccc1)c1ccc(F)cc1
",2.4925,0.7027794239659999,4.046311122398817
"N#C[C@@H](C(=O)[C@@H]1CSCN1C(=O)C1CCC1)c1ccc(F)cn1
",2.09858,0.846852364625,3.68067304873952
"CC(C)(C)N1C[C@@H](NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)CC1=O
",3.5178,0.7566717698919999,3.37602269914217
"O=C(Cc1c(F)cccc1F)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",2.0557,0.931110606693,3.754837417117104
"COc1c(CN[C@@H](c2ccc(C)cc2)c2cccs2)c(C)nn1C
",3.98624,0.71103631872,2.8301562369003275
"C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)c1ccc(-n2ccnc2)cc1
",1.8937,0.600627346378,3.5666040046359915
"O=C([O-])c1ccc(C[NH2+]Cc2cc(F)ccc2F)nc1
",-0.0131,0.8600768664470001,3.569062773413416
"O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc(Cl)cn1
",3.2775,0.527976266179,2.25952484245213
"COc1ccc(CCNC(=O)c2cccnc2C(=O)[O-])cc1OC
",0.4348,0.807393819043,2.3132670175376653
"CCOC(=O)c1cnc(N)nc1C(C)(C)C
",1.533,0.776361016521,2.3896462775461345
"COc1cccc(CN(C)S(=O)(=O)NCC(=O)N2CCCC2)c1
",0.5838,0.801896312703,2.181578955666142
"Cc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c([O-])n(C(C)C)c(=O)c1C#N
",3.62192,0.626367010186,3.127154807991868
"C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCOc2ccccc2C1
",3.6337,0.730073189083,2.6549365342500373
"Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccnc1
",4.44532,0.488383060719,2.771482159137141
"C=CCN(C(=O)CCC1=c2ccccc2=[NH+]C1)[C@@H]1CCS(=O)(=O)C1
",-1.467,0.676818974797,4.116915965407114
"COc1ccccc1Cn1c(CCNC(=O)C2CC2)nc2ccccc21
",3.1619,0.702775243592,1.9566282586944297
"Cc1n[nH]c(C(=O)NCc2ccc(F)c(F)c2)n1
",1.32132,0.874723772026,2.47698927214576
"CCc1nncn1CCNC(=O)c1cc2c(Br)cccc2[nH]1
",2.5143,0.7314327343279999,2.6085761044395053
"CCC[C@](C)(NC(=O)Cc1ccc(F)cc1F)C(=O)OC
",2.3553,0.821181513952,2.707786251791088
"CCCNC(=O)c1nnn2c1c([O-])nc1ccccc12
",0.4909,0.762119224332,2.8225514229218014
"CCN(CCNC(=O)[C@H]1CC(=O)N(C2CC2)C1)c1ccccc1C
",1.94842,0.836452263664,2.716115897871489
"O=C([O-])CCCc1ccc2c(c1Br)C=CC2
",2.091,0.850421165451,3.387686936886793
"O=C([O-])CC[P@@](=O)([O-])C[NH+]1CCCCC1
",-2.2089,0.579894858188,5.802363769460611
"C=CCN1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2C
",1.665,0.864941216518,3.007616834767433
"O=C(C[C@@]1(O)C(=O)Nc2ccc(F)cc21)c1ccccc1O
",1.944,0.7605104182979999,2.769674347399937
"CC(C)(CNC(=O)N[C@H](C[NH+]1CCCC1)c1ccccc1)C(N)=O
",0.2171,0.589163460539,3.967223360558056
"C[NH+]1CCN(c2ccccc2NC(=O)NCC[NH+](C)C2CCCCC2)CC1
",-0.0098,0.581793320287,4.446371044591698
"C[NH+]1C[C@@H]2Sc3nc4nncn4c(=O)c3=C2CC1(C)C
",-1.4746,0.635246446273,5.453491928299981
"CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cc(C)nn3-c3nc4ccccc4[nH]3)cc2)cc1
",4.9016199999999985,0.279683571856,2.3092912965046497
"CCN[C@@H](Cc1ccc(O)cc1)[C@@](C)(CC)[NH+]1CCCC1
",1.7602,0.721197867933,4.372476439874519
"CCCCc1c(C[NH2+]CC)n[nH]c1-c1ccccc1
",2.5026,0.786290733852,3.1775146777902514
"COCCO[C@H](C)C(=O)Nc1nc2c3c(ccc2s1)CCCC3
",3.1651,0.8128446459890001,2.893888997739346
"CC(C)c1ccccc1NC(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1
",5.0412,0.643400538581,2.3520111866035336
"[NH3+]C1(Cc2nc([C@@H]3CCCOC3)no2)CCC1
",0.6707,0.854405187324,3.911605131566823
"COc1ccc(-n2c(/C=C3\C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)cc1
",4.19542,0.494718245168,2.32963922650646
"CCc1ccc(/C=C/c2cc[nH]c2)[n+](C)c1
",2.572,0.754342721875,3.190575900097496
"CC(C)(C)N(CC(=O)[O-])C(=O)N(CCO)C1CC1
",-0.5865,0.743027582661,3.237377298901614
"CC[C@@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1
",3.3682800000000004,0.8939022991169999,2.261748229813069
"COc1ccccc1C[NH+](C)C[C@H]1CCCC(C)(C)[C@H]1[NH3+]
",1.1467,0.8503172541320001,4.672244722483088
"Cc1nnc(-c2cccc(C(=O)NCc3ccc(OCC(C)C)cc3)c2)o1
",4.00982,0.660110083599,2.0494302575423173
"COC(=O)c1ccccc1CN1CC[C@H](C[NH+]2CCCC2)C1
",0.9738,0.835191141644,3.759830755029192
"Cc1cnc([C@H](C)NC(=O)NC[C@@H](C)c2ccc(F)cc2F)s1
",3.89362,0.8396744723399999,3.2679889828054547
"C[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N
",0.41668,0.515722712998,3.0881649467249384
"O=C(N[C@H]1OCCO[C@@H]1NC(=O)c1ccccc1)c1ccccc1
",1.5454,0.901847099111,2.89706003579966
"COc1cccc(N2C[C@H](C(=O)NCc3cc(-c4ccc(C)cc4)on3)CC2=O)c1
",3.32792,0.667746699408,2.6578794292389443
"COCc1cc(C(=O)Nc2nc(C(C)=O)cs2)ccc1F
",2.8835,0.855576670263,2.1480340713605517
"Cc1ccc(CNC(=O)CCc2ccc(-c3ccccc3F)o2)cc1
",4.64312,0.68013795939,1.917255082330488
"C[C@H]1Oc2ccc(NC(=O)c3cc(C#N)cs3)cc2NC1=O
",2.59148,0.888869728089,3.00520881024011
"COc1cccc([C@@H](C)CC(=O)Oc2cccc([N+](=O)[O-])c2)c1
",3.7026,0.34153887579899994,2.4788195265854998
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCN(Cc2ccon2)CC1
",0.7551,0.8655288952079999,3.425434143850725
"C[C@@H]1CN(C)c2ccccc2N(C(=O)c2ccc(=O)[nH]c2)C1
",2.1076,0.880298425655,2.9358931774857684
"c1cncc([C@@H]2NCc3ccccc3N/C2=[NH+]\C2CCCCC2)c1
",2.1498,0.7970840785050001,3.793549336447839
"Cc1nc(NC(=O)C[NH+](C)C(C)C)sc1Cc1ccc(F)cc1
",2.0430200000000003,0.85195558678,3.5405813054316546
"Cc1ncc([C@@H](C)[NH2+]CCCc2cn[nH]c2C)s1
",1.7402400000000002,0.7876126880769999,4.239161030847926
"C=CCC[C@@H](C)OC(=O)Cn1cnc2c(C)cccc2c1=O
",2.60282,0.605815216111,2.8741742212965335
"C[NH+](C)CCc1ccc(NC(=O)c2ncccc2C(F)(F)F)cc1
",2.0397,0.880559515591,2.951197838955053
"CCCNC(=O)[C@@H](C)N(C)Cc1cnccn1
",0.8231,0.807010327872,2.7350996036600783
"COc1ccc(CNC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cn1
",0.4429,0.864551469863,3.972937677417877
"O=C(C[NH+]1[C@H]2CC[C@@H]1CC(O)(c1ccco1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1
",0.4852,0.459973983366,5.503033048654291
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",0.81042,0.519332671765,2.9475540283660884
"CC[NH+]1CCN(CC(=O)NCc2cn(-c3ccc(OC)cc3)nn2)CC1
",-0.8875,0.703285950223,3.2486184125405835
"CCC[C@H](NC(=O)CSc1nc2ccccc2n(C)c1=O)c1cccs1
",3.7447,0.609212518019,2.8435487765992367
"Cc1noc(C)c1[C@H](C)NC(=O)[C@@H](C(C)C)N1C[C@H](C)O[C@H](C)C1
",2.60244,0.8918853772579999,3.849281175378352
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",4.1074,0.589315956918,3.6934105220348568
"C[C@H](C(=O)N1CCCCC1)S(=O)(=O)c1ccccn1
",1.2563,0.84649011934,2.7623615935440213
"CCOP(=O)(OCC)n1cnc2ccccc21
",3.0655,0.760206644692,2.896511774148248
"Cc1cc(OCc2ccc(F)c(F)c2)nc(N2CCOCC2)n1
",2.47882,0.864962476314,2.2485118009458636
"N#Cc1ccc(COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
",2.96778,0.7946745664300001,2.5885064434712497
"Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccn2)C1
",1.62742,0.7128269559110001,3.1747633673938136
"C[C@@H](c1ccccc1)n1ccc(NC(=O)NCC(C)(C)c2ccncc2)n1
",3.9867,0.671219552585,2.9745261356544823
"CCC(=O)N1CCc2ccc(O[C@H](C)C(=O)N(C)Cc3ccco3)cc2[C@@H]1c1ccccc1
",4.5896,0.509081409242,3.1498943702636435
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",2.1243,0.851743238988,3.0291109810784915
"COC(C)(C)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CC(C)C
",2.5272,0.859652883269,2.929709058227221
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N[C@@H](C)c2ccccc2Cl)C1
",3.78,0.817834332088,3.625033577054476
"CC(C)[NH2+]C[C@H](O)COCC12CC3CC(CC(C3)C1)C2
",1.5521,0.750953802726,5.128137657739616
"C[NH+](CCC1CC1)Cc1c[nH]nc1C(C)(C)C
",1.5219999999999998,0.805826658306,4.681788716305066
"CC1=C[C@@H](C(=O)N/N=C/c2cc(Br)cc(I)c2O)N=N1
",2.9476,0.418882342374,3.9555928523247834
"O=C(c1ccccc1C(F)(F)F)N(c1ccc(Br)cc1)[C@@H]1C=CS(=O)(=O)C1
",4.4254,0.652410222611,3.0774275774559245
"Cc1ccc(NC(=O)C[C@@H](C)[NH2+][C@@H]2CCN(C)C2=O)cc1Cl
",1.15962,0.864044817026,3.8478620175678273
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)[C@H](C)[NH+]2CCCCCC2)cc1
",2.0008,0.7414683449420001,3.76559275370057
"Cc1cc(NC(=O)N[C@H]2CCCN(Cc3ccccc3)C2=O)on1
",2.29572,0.902824028699,2.716822162534795
"Cc1nn(CC(=O)N2CC[C@H](C(N)=O)c3ccccc32)c(C)c1[N+](=O)[O-]
",1.41394,0.6609975484430001,3.029608616721047
"Cc1ccc(C)c(NC(=O)[C@@H](C)[S@@](=O)Cc2nccn2C(F)F)c1
",3.1709400000000003,0.8532676502069999,3.483063653720201
"O[C@@H]1CCCC[C@@H]1CC(F)(F)F
",2.4899,0.65945109264,3.347986375635063
"C[NH2+][C@H](C)c1ccc(Sc2cccs2)c(F)c1
",3.2926,0.884423187133,3.8176138835291455
"COc1cc(NC[C@H](c2cccc(C)c2)N2CCOCC2)c([N+](=O)[O-])cc1F
",3.53632,0.563098934848,2.811508668162352
"CCN(CC)C(=O)c1cccc(NCC(=O)Nc2cccc(C)c2C)c1
",3.83604,0.770131098535,1.9414794894636616
"CC1(C)CCC[C@H]1[NH2+][C@H]1CCN2CCC[C@H]12
",1.3652,0.7573448020319999,4.713576356317483
"CCCCC1CCC(NC(=O)N(C)C2CCS(=O)CC2)CC1
",3.2879,0.8273422925499999,2.8690729849783203
"CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@@H](CC)C2
",4.3757199999999985,0.522061612998,3.348300076928087
"Cc1cc(Cl)ccc1CCO
",2.18322,0.723903154626,1.7788787978356897
"O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1I
",3.9751,0.4043136302800001,2.270569135350966
"Clc1ccc(Cl)c(OCCCCN2CCOCC2)c1
",3.4846,0.734461379975,1.8950310414266145
"CCOC(=O)C1CCN(C(=O)C[C@@H](c2ccco2)n2cccc2)CC1
",2.8623,0.750349077905,2.9477119994036936
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2cccc[nH+]2)CC1
",1.4121,0.8864318985799999,4.469355454938438
"COC(=O)c1cccc(CSc2cc(Br)ccc2N)c1
",4.1102,0.491872832545,2.054647114072756
"CC1(C)C(NC(=O)[C@H](Cc2ccccc2)C(N)=S)C1(C)C
",2.6822,0.819007519548,3.0010887892536253
"CN(C)S(=O)(=O)c1ccc(CNC(=O)N2CCC(CC[NH+](C)C)CC2)cc1
",0.3931,0.7144290439380001,2.9195492466613064
"CCN1C(=O)C(=O)N(CC(=O)c2cccc(OC)c2)C1=O
",0.6886,0.460301641062,2.0657586001892536
"COc1cc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1OC(F)F
",4.1009,0.313162077976,2.1681187947050717
"CN(CC1CC[NH+](C)CC1)C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",1.6119,0.8412094990700001,4.1605248234414045
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",2.93862,0.459328706122,2.8527279841024065
"O=C(Nc1ccc(-c2nccs2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
",4.1563,0.390722940084,2.3245220745771924
"Cc1nc(CNC(=O)c2cc[n+]([O-])cc2)sc1C
",1.32334,0.677997410081,2.615306810607299
"Cc1ccc(-n2nnc(C(=O)OCc3ccccc3Cl)c2C)cc1
",3.89454,0.6532131029689999,2.0157592745782544
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nncn1-c1ccccc1
",2.94532,0.556635334181,2.69987979133132
"C[C@@H]([NH2+]C[C@@H]1CCCCO1)c1nc2ccc(Cl)cc2n1C
",2.4202,0.942478545264,3.9021568961978548
"O=C1[C@H]([NH+]2CCC(n3cncn3)CC2)CCN1c1c(F)cccc1F
",0.5816,0.89980451733,4.285475460942156
"O=[N+]([O-])c1cnccc1NCc1cccc(F)c1
",2.741,0.662413356435,2.0138199508787924
"Cc1nnc(-c2ccc(NC(=O)C(=O)NCC3([NH+](C)C)CCCCC3)cc2)o1
",0.94712,0.674051553131,3.2314735621894397
"COC[C@H](O)CN(C)C(=O)c1cccc(-c2ccoc2)c1
",2.0259,0.8877811592209999,2.7665599899173685
"CC[NH+](CC)[C@H]1CCN(c2cc(C)ccc2N)C1
",1.08062,0.792381249128,3.993032343065119
"C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@@H](C#N)C(=O)N3)C1
",2.47598,0.836395460555,4.01754303265275
"CC1(C)Cc2cccc(OCC#CCNS(=O)(=O)c3cccs3)c2O1
",2.8223,0.808616262118,2.8289721462524824
"Cc1ccccc1CS[C@@H]1CCCC(C)(C)[C@H]1[NH3+]
",3.41742,0.871708864284,3.765273163296064
"CCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1
",0.8497,0.657135240869,4.192204826016377
"CCC[NH2+]CC1CC[NH+](CC(C)(C)C(=O)[O-])CC1
",-1.9692,0.552221247667,5.540376493495839
"CCS(=O)(=O)N1CCC(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)CC1
",2.9207,0.78396369888,2.726742527880312
"CCO[C@@H]1C[C@@H](NC(=O)N(C)Cc2nc(CC)no2)C12CCC2
",2.1211,0.870788109191,4.1066677061973405
"Cc1cc2c(=O)n3c(nc2s1)CCN(C(=O)CCCN1CCCC1=O)CC3
",1.55372,0.8038218279889999,2.6491521356641954
"C[C@@H]1CCc2c(sc3nc(Sc4ccc(C(N)=O)cc4[N+](=O)[O-])n(Cc4ccco4)c(=O)c23)C1
",4.3824,0.227612539805,3.1944000287269896
"CCc1nn(C)cc1CNc1ccc(CNC(=O)OC)cc1
",2.4506,0.85946392449,2.3004404787748456
"C[C@H](CC#N)NC(=O)c1nc[nH]n1
",-0.16332,0.6949870809759999,3.926719744005109
"CC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)CC1
",3.3836,0.730931356718,2.560632284399782
"CCc1[nH]ncc1C(=O)N1CCN(c2nc(C)cc(OC)n2)CC1
",1.04152,0.913570284901,2.5518823515013302
"OC[C@@H]1CCCN(c2nsc3ccccc23)C1
",2.505,0.8857297096610001,2.724689652759915
"Cc1nnc2n1CCC[C@@H]2NC(=O)Nc1ccc(F)c(F)c1F
",2.66042,0.8308560960250001,3.0186983727393457
"CC[C@@H]1CSC(NC[C@@H]2CN(C)CCO2)=[NH+]1
",-1.1314,0.693816152526,4.838941784558834
"CC(C)CC[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1
",2.7673,0.894842156006,2.8629383568714104
"CCc1[nH+]c2cc(C)cc(C)n2c(=O)c1CC
",1.85524,0.781746038416,3.807928454750256
"C[C@@H](CCCO)[NH2+][C@H](CC#N)c1ccccc1
",1.36578,0.7549061715109999,4.082170049913935
"CC(C)CC(=O)Nc1ccccc1C(=O)N1CCOCC1
",2.1436,0.927287881927,1.8337523557646345
"C[C@H]1CCC[C@H](Nc2nnnn2-c2ccccc2)[C@@H]1C
",2.8989,0.924579723664,3.2134890459834704
"O=C(CN1CCN(c2ncccn2)CC1)N1CCc2ccccc21
",1.1879,0.85961974813,2.1077190445100613
"COCCNC(=S)Nc1ccc(F)cc1F
",1.8976,0.631574071263,1.9134481256979825
"O=[N+]([O-])c1cc(F)ccc1Oc1ncc(Cl)cc1F
",3.7137,0.6190966125199999,2.257725570743452
"CCCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4nc(C)cnc4C)ccc3O2)n(C)n1
",3.17994,0.67130027509,3.1910469679109426
"Cc1ccc(C(=O)NCc2scnc2C)c(F)c1
",2.82904,0.919526827679,2.1258175798380687
"C[C@@H]1CC[NH+](Cc2csc(CS(C)(=O)=O)n2)[C@H](C)C1
",0.8909999999999999,0.912372295491,4.899803901931282
"C[C@@]1(CNC(=O)c2cn(CCc3ccccc3)nn2)CCCO1
",1.8197,0.888911608145,2.9561216039391165
"Cn1cc([C@H](O)CNC(=O)c2ccnc(OC3CCCCC3)c2)cn1
",1.99,0.840780995698,2.9288696917113857
"N#C[C@@H](C(=O)C[C@@H]1CCCO1)c1ccccn1
",1.82698,0.7965306615909999,3.2973550381399934
"CCc1nn(C)cc1NC(=O)c1ccccc1OCc1noc(C)n1
",2.50522,0.739109150307,2.5216596868808683
"COC(=O)c1ccc(C[NH+]2Cc3ccc(N)cc3C2)nc1
",0.5491,0.650149249473,3.9118197682746065
"O=C(Cc1c[nH]c2ccccc12)Nc1ccc(N2CCOCC2)cc1
",3.1857,0.7585557214830001,1.925625456550863
"CCN1C(=O)[C@H]2[C@@H](c3ccc(O)c(OC)c3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O
",0.5979,0.607946973851,3.663820924038808
"COC[C@@](C)([NH3+])Cc1nccn1C
",-0.3904,0.718216462683,4.043308095653458
"c1coc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)c1
",4.0305,0.65512797065,3.1421033511830387
"Cn1cc(C(=O)Nc2cccc(N3CCOC3=O)c2)c(C(C)(C)C)n1
",2.9265,0.922128897224,2.4718191291532303
"CO[C@]1(C)C[C@@H](NC(=O)c2ccccc2-c2cncnc2)C1(C)C
",3.077,0.926773314914,3.4724985137396316
"C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)/C(=C/CO)CC[C@@H]12
",3.1838,0.716373510052,4.494229860542479
"C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(CCC[NH3+])CC1
",-1.7801,0.665794222422,4.520831012059784
"CCC(CC)(CC(=O)Nc1cccc(Cl)c1F)C(=O)[O-]
",2.364,0.877290746376,2.754267609614949
"[NH3+][C@H]1C=C[C@@H](C(=O)NC2(CC(=O)[O-])CCCCC2)C1
",-0.8679,0.6782759288019999,4.700839766460015
"C=CC[NH+]1CCC(NC(=O)N2CC=C(c3ccc(CC)cc3)CC2)CC1
",2.281,0.7838008499600001,3.5338454894636615
"C[C@H]1CC[C@H](C)N(C(=O)CNC(=O)c2c(F)cccc2Cl)C1
",2.8559,0.921369103435,2.9136297098755204
"CCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2C)c(C)c1
",4.27644,0.753965284448,2.0464612696214584
"CC(C)Oc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1
",-0.5527,0.7026865878030001,3.4255829199881966
"CC1(C)C(C(=O)NCc2nc[nH]n2)C1(C)C
",1.1031,0.814792899963,3.3558242995241563
"C[C@H](Cc1cccs1)NC(=O)C(C)(C)Oc1ccc(Cl)cc1
",4.3063,0.8174900072560001,2.6386261758993044
"O[C@@H](C[C@H]1CCC[NH+]1CCn1cccn1)c1ccccc1
",1.0541,0.84484777063,4.4395289185984295
"COCCN1CCN(CC[NH+]2CCCC2)CC1=O
",-1.5443,0.662810449685,3.8993263727374776
"CC(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cn(C)nc2C(C)(C)C)c1
",4.1885,0.7787551224770001,2.3339445396308847
"C[C@H](Cc1ccco1)NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",1.5176,0.81800228708,3.8004320084401577
"O=C(Cn1cccc(C(F)(F)F)c1=O)NO[C@@H]1CCCCO1
",1.4415,0.8611656566920001,3.114722771107377
"Cc1cc(CNC(=O)[C@H]2Cc3[nH+]c[nH]c3CN2)no1
",-0.54408,0.71946454719,4.333589217241078
"CCOC(=O)CCC(=O)N1CCC[C@H]2CCCC[C@H]21
",2.5109,0.734278479154,2.7730706808286647
"O=C[C@H]1CCCCC12OCCO2
",1.1186,0.560220282701,4.062181109839962
"COc1ncnc(NCc2c(C)noc2C)c1[N+](=O)[O-]
",1.61034,0.653311644856,2.6287272639229062
"C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccncc1
",4.093,0.812017995255,2.69262819997882
"NC(=O)NCCCCC(=O)N[C@@H]1CCCc2ccccc21
",2.0188,0.7033877780419999,2.478006691351528
"CC[C@H](Nc1cc(C#N)ccc1OC(C)C)C(=O)Nc1cc(C)on1
",3.4711,0.781536599824,2.9225128355240955
"COc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)c(OC)c1
",3.5575,0.8617928243940001,1.7589164556661403
"O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nccc(CCC(F)(F)F)n2)C1
",2.7569,0.835859332052,4.230984398583392
"Cc1sc(NC(=O)C(C)(C)C)nc1-c1ccc2c(c1)NC(=O)CO2
",3.43402,0.855506617622,2.5167097270669423
"Cc1ccc(S(=O)(=O)Nc2c(C)cccc2[N+](=O)[O-])cc1
",3.01244,0.6868436312010001,1.9306857256953265
"CN1CC[NH+](C)C[C@H]1CNC(=O)N1CCC[C@@](C)(c2ccccc2)C1
",0.5784,0.857309974462,4.345911115826844
"O=C(Cc1ccc(F)c(F)c1)NCCN1CCOCC1
",0.9557,0.888064692279,1.9283085079420448
"COc1ccc([C@H](Cl)[C@]2(C)CCCO2)c(Br)c1
",4.3067,0.7411350363220001,3.6515909378026414
"C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1cccc(Cl)c1)n2C
",4.7649,0.29416729879500003,3.139297949409971
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",2.3638,0.887528981656,3.3117482243169096
"CC[C@@H](CS(=O)(=O)c1ccccc1)[NH2+][C@@H](C)c1cccs1
",2.625,0.8483171343320001,3.814009425532927
"COCC[NH2+]CC(=O)N1CC[NH+]2CCCC[C@@H]2C1
",-2.5242,0.5640303754680001,5.687767636668844
"CCOC(=O)c1c(C)oc2nc(C[NH+]3C[C@@H](C)C[C@H](C)C3)nc(N)c12
",1.35092,0.8196326989720001,4.47996628451758
"CC(=O)NCCNS(=O)(=O)c1c(C)cc(C)cc1C
",1.02626,0.803894474789,2.069940943524518
"COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N(C)OC
",2.7828,0.769278005006,2.0188939963576367
"COc1ccccc1Cn1c(SCc2ccccc2F)nc2nccnc2c1=O
",3.6748,0.34842364541500004,2.334130306136609
"C[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1cc(Br)ccc1F
",2.8315,0.8060447639370001,2.817459630597684
"Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)cc1
",4.65172,0.659320880479,2.8622789445714663
"Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1
",3.50302,0.7947430017730001,2.7702117050889186
"CCC[NH+]1CCC(C[NH2+]Cc2ccc(C)c(F)c2)CC1
",0.90242,0.784331153206,4.590642111180912
"CC(=O)N1CCc2cc(NC(=O)CCCNS(=O)(=O)c3ccc(F)cc3)ccc21
",2.4319,0.6739829510750001,2.145343553999858
"C[C@@H]1C[C@@H](C)C[NH+](CCCCNC(=O)N2CCC[C@@H]2CN2CCOCC2)C1
",0.8336,0.652813308798,4.388077665806915
"COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CC[C@@H]3CCCC[NH+]3C)cc12
",1.2705,0.6955348127650001,4.148862274040956
"O=S(=O)(NCc1ccccc1)c1ccc(-c2cnc(C3CC3)o2)s1
",3.759,0.705097764942,2.406813405996708
"CC(=O)c1ccc(NC(=O)N2CCN(CC3CCCC3)C(=O)C2)cc1C
",3.06392,0.8322362828859999,2.3095270658598683
"Fc1c(F)c(F)c2[nH]nnc2c1F
",1.5143,0.392992425842,3.2251527170417926
"COc1cc2c(c(OC)c1)[C@H](C)C[C@H](CC(=O)[O-])C2
",1.5097,0.833784966224,3.6462552962132806
"COc1cccc(NC(=O)NCc2ccc3c(c2)N(C(=O)c2cccc(C)c2)CC3)c1
",4.52822,0.6150990611339999,2.094200159955033
"O=C(Cc1ccc(CNC(=O)c2ccc3sncc3c2)cc1)NC1CCCCC1
",4.2177,0.61712099876,2.3262180436931725
"O=C(c1cccc(N2CCCC2=O)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
",3.8949,0.5770966250680001,2.217395130284645
"[O-]C1CC(C[NH2+]C[C@@H]2COc3ccccc32)C1
",-0.1351,0.811787662124,4.4446566229326
"CCOc1ccc(NC(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1
",2.8296,0.832081461258,2.166853699801768
"Cc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ncccn1)[NH+]=2
",-3.14548,0.576444963387,4.348089188198943
"CCOCc1nc(C)cc(NS(=O)(=O)c2ccc(N)cc2)n1
",1.70452,0.7901189788230001,2.3211808603393433
"CCCn1cncc1[C@H](C[NH3+])N1C[C@@H](C)[C@@H](C)C1
",1.1639,0.864327654683,4.442799721676786
"C=CCCC(=O)N[C@H](C)c1ccc(-c2ccncc2)cc1
",3.892,0.7888868913950001,2.4194513067361427
"CC(C)(C)C[NH+](Cc1ccccc1)Cc1cc([O-])n2nccc2n1
",1.4341,0.780287816602,4.283265286674083
"COC(=O)C1(NC(=O)c2cc(OC)c3c(c2)OCCO3)CCCCC1
",2.0721,0.841782981347,2.4670375850390482
"C[C@@H](NC(=O)c1c(Cl)nc2ccccn12)c1ccc2c(c1)CCO2
",3.4136,0.7777978599429999,2.879321828086635
"CCCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)C[NH+](C)CC3)C1
",-0.1532,0.8396633744859999,4.289256776550172
"CCc1ccc([C@](C)([NH3+])Cc2nc(C)c(C)s2)cc1
",3.0221400000000003,0.905285693904,3.3523774582308574
"CO/N=C/c1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1
",3.88102,0.665735264488,1.9535427077854948
"Cc1ccc(NC(=O)CCNC(=O)N[C@@H]2C[C@@H]2C2CCCCC2)nc1
",2.9866200000000003,0.73423035169,3.106065281173098
"C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(-c2ccccc2)cc1
",3.3359,0.562080704301,2.389617442990033
"CCn1nc(C(=O)NNC(=O)c2cccc(F)c2)c2ccccc2c1=O
",1.6303,0.7053428887250001,2.0457957697587084
"CC[NH+](C)CCNc1cc(CSC)ccn1
",0.8911,0.752984778737,4.1108330847292285
"O=C(CNC(=O)c1cccc(OC(F)F)c1)NNC(=O)[C@H]1COc2ccccc2O1
",1.0052,0.608438675365,2.784567872888319
"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1nc2nc(C)cc(C)n2n1
",1.65874,0.703569004252,2.401941272473314
"CCOC(=O)c1cc(C(C)C)sc1NC(=O)C=C(C)C
",3.9529,0.638087003497,2.476644387553991
"CN(c1ccccn1)S(=O)(=O)/C=C/c1ccccc1
",2.5185,0.8592278472660001,2.3218412512168243
"Cc1nc(CS[C@@H](C)C(=O)N(C)C)no1
",1.08792,0.7833524373890001,3.071900035877121
"C[C@@H](NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)c1ccc2c(c1)OCCO2
",2.4005,0.790756379206,2.8258912360367976
"Cc1ccc2c(c1)c1nnc(SCC(=O)N(C)C3CCCCC3)nc1n2C
",3.70812,0.624831496637,2.555963923875984
"CC[C@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)c1c(C)nn(C)c1C
",3.73364,0.878477058049,3.139227216794997
"COc1cccc(CC(=O)Nc2ccc(-n3ccnc3)nc2)c1
",2.4571,0.7854540474539999,2.0656359842252687
"N#Cc1c(SCn2cc(Br)cn2)nc(C(F)(F)F)c2c1CCC2
",4.169580000000002,0.694311427825,3.1279700614353723
"C[NH2+][C@@H]1[C@H](C[NH+](C)C[C@@H](C)O)CCC1(C)C
",-1.1201,0.579298941593,6.1446421077256765
"CCc1nnc2ccc(S(=O)(=O)N(CC)c3ccccc3)cn12
",2.5069,0.719804695031,2.329031607293361
"CS(=O)(=O)[C@@H]1CCC[C@@H](Sc2ccc(C(=O)[O-])cn2)C1
",0.893,0.8326109424570001,3.9128439662620194
"Cc1nc(C[NH+]2CCC[C@H]3CCCC[C@@H]32)no1
",1.11552,0.847309937518,4.887960108294658
"CC[C@H]1CCCCN1C(=O)NCC[NH+](C)[C@@H](C)CC
",1.2737,0.7579317518350001,4.331688221457908
"CO[C@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccccc1Cl
",2.2416,0.747425277459,2.838060230967331
"O=C(Cn1ccc(C(F)(F)F)n1)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.2714,0.9024507816,3.3942629123348884
"[NH3+][C@@]1(C(=O)[O-])CC[C@H](Oc2ccccc2[N+](=O)[O-])C1
",-0.7433,0.593394862813,4.068815947100854
"N[C@@H](c1cnc2ccccc2c1)c1c(F)cccc1F
",3.5611,0.75429023683,2.5716034816954103
"CN(C)C(=O)NCc1ccc(C[NH3+])cc1F
",0.3388,0.7841261617049999,2.871004289301821
"Cc1ccc([C@H](CNC(=O)NC[C@H](O)c2ccc(Cl)cc2)[NH+](C)C)cc1
",1.86682,0.599548784234,3.5832685344601174
"C[C@H]1CCC[C@@H](C)C1NC(=O)Cc1c[nH]c2ccccc12
",3.6513,0.864007565416,3.150523608424733
"CC1(C)[C@@H](NC(=O)CN2CCCOC2=O)[C@H]2CCO[C@@H]21
",0.7584,0.843430674573,3.903184299867518
"C[C@H](c1ccc(F)cc1F)N1CCN(C(=O)[C@@H]2CCCN2C(N)=O)CC1
",1.7131,0.892418947729,3.076685842152424
"COc1ccccc1-n1c(N)[nH+]c2ccccc21
",2.0354,0.7483685934550001,2.97754530764872
"CCc1ccc([C@@H](C)NC(=O)C[NH+]2CCC(C(=O)NC)CC2)cc1
",0.4671,0.7236283799459999,3.716097528181479
"COC[C@H](O)CC1(C(=O)[O-])CC1
",-1.0861,0.603413758536,3.943534954907841
"COc1ccc(CNC(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)cc1
",2.9441,0.453024119481,2.893767046565916
"CC1(C)C(C[NH2+]Cc2ccc(F)cc2Cl)C1(C)C
",3.2247,0.851764244662,3.49853817558275
"CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N
",3.6055,0.485562197446,2.073367327301499
"CN(C1CC1)[C@@H](c1ccccc1)[C@H]([NH3+])Cc1ccccc1
",2.6751,0.863392282122,3.2070061269670864
"O=C(CN(Cc1ccco1)c1ccccc1)N[C@H]1CCS(=O)(=O)C1
",1.5895,0.8651152924690001,2.784808784608373
"N#C/C(C(=O)NC1CCCCC1)=C(\[O-])c1cccc(-c2ccoc2)c1
",2.99048,0.5229121249199999,2.908670466945873
"CCCS(=O)(=O)[C@H](C)C(=O)Nc1sc(C)c(CC)c1C#N
",2.6424,0.8663638328159999,3.1556647333095698
"O=C(Nc1n[n-]c(C(F)(F)F)n1)c1cccc(-c2ccoc2)c1
",2.9649,0.7940586558220001,3.304456932737147
"Cc1c(C(=O)N[C@@H](C)c2nc(Cc3ccccc3)no2)cnn1C(C)C
",3.23722,0.723476518905,2.8914864065368664
"C[C@@H](Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccc(Cl)s1
",3.8863,0.6240089439750001,3.0144997005963368
"Cn1ccc(C(=O)NC2(c3ccccc3)CCC2)cc1=O
",2.1945,0.940707372526,2.281651964630344
"COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl
",4.24642,0.389005617062,2.5498800614951804
"CCc1ccccc1NC(=O)[C@H](CC)N1C(=O)[C@@H](C)N=C(c2ccccc2)c2ccccc21
",5.2388,0.550128711345,3.14613675978901
"CSc1ccccc1C(=O)N1CC(=O)N(c2ccccc2C)C[C@H]1C
",3.5944199999999995,0.7712812584540001,2.71599518621688
"CCCC1(CCC)C[NH+]([C@H](C)[C@@H]2CCC[NH2+]C2)C1
",0.8334,0.7118544611300001,5.574057163296063
"CC(C)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O
",2.8721,0.8622954232619999,2.583019887747044
"CCCCS[C@@H](C)C(=O)Nc1cc(Cl)ccc1-n1cncn1
",3.781,0.7570290153129999,2.7693596787264627
"CN(C[C@@H]1Cc2ccccc2CN1C)c1ccncn1
",1.9695,0.856331432445,3.0062732429686214
"CCC[NH2+][C@@]1(CO)CC[C@@H]([NH+]2CCCC2)C1
",-1.0779,0.579244654955,6.297224727702647
"Cc1ccccc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
",4.12642,0.281974326846,2.270818269530329
"Cc1ccc(O)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1
",2.05362,0.946738097957,1.92000340933747
"CC1CC[NH+](C[C@H](O)CNC(=O)N[C@H]2CCCC2(C)C)CC1
",0.54,0.6103310990590001,4.687881160064674
"C=C(C)[C@]1(C)C[C@@H]1C(=O)Cl
",2.3541,0.445975659329,4.214116027056583
"C[C@H]1C[C@@H](NC(=O)NCCc2ncnn2C)C(=O)N1c1ccccc1
",0.8508,0.8557744264399999,3.285226494607551
"O=C([O-])Cc1ccc(Cl)nc1
",0.0274,0.6053277427699999,2.844423413220307
"CCn1cc(S(=O)(=O)NNC(=O)c2cc(C3CC3)n[nH]2)cn1
",0.1268,0.66903685311,2.8548093597088258
"CC(C)NS(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1
",0.9768,0.876429438127,2.6986898842663614
"CC(C)[C@H](NC(=O)[C@H](C)Sc1ccccc1)c1nc2ccccc2[nH]1
",4.557,0.610812950554,2.8868589973161107
"Cc1nc2cccnc2n1-c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl
",2.29922,0.723601297146,2.9118899639314684
"C[C@H]1OCC[C@H]1C(=O)NN(Cc1ccccc1)c1ccccc1
",3.1494,0.850835516365,3.1207030717016337
"CCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2cccc(Cl)c2)cc1
",4.175,0.746414660412,2.6044802188007807
"Cc1cc(C(=O)NCC[C@@H]2CCCO2)cc(C)c1OCc1cccnc1
",3.57634,0.8053517754739999,2.6392593296137883
"C[C@@H]1C[NH+](C2CC[NH+](Cc3ccccc3Cl)CC2)C[C@@H](C)O1
",0.5794,0.8480574596439999,5.318717621963432
"Cc1cc(S(=O)(=O)N2CCCC[C@@H]2C2OCCO2)sc1C
",2.28104,0.854173881319,3.2045584253802115
"C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc(F)cc1
",4.11688,0.338032883539,2.2227121756242347
"O=C(c1ccc(F)cc1)N1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21
",3.0074,0.7337607663850001,2.6168666560171157
"CCCn1nnnc1CN1C(=O)N[C@@](C)(c2ccccn2)C1=O
",0.4453,0.8196332681980001,3.061568761052956
"CC[C@H]1CCC[C@]([NH3+])(c2sccc2C)C1
",3.09392,0.789365357299,4.215294416547625
"C/C=C/CCNC(=O)N[C@H]1CCO[C@@H]1c1ccccc1
",2.782,0.636713642827,3.2768651189024824
"CCc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
",2.6204,0.636986326582,2.0897279192537823
"CCc1nc(Cl)nc(N2CC[C@@H]([NH3+])C2)c1C
",0.82142,0.7929993161740001,3.873607839973984
"CN1C(=O)CC[C@@H](Nc2ncc(Cl)cc2F)C1=O
",1.4334,0.835349976285,2.990343614650678
"CCc1ccccc1NC(=O)CNC(=O)N[C@H](c1ccc(Cl)cc1)C1CC1
",4.2914,0.637553599128,2.5093895590731705
"CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cc2c(s1)-c1ccccc1OC2
",5.1811,0.5687803950729999,2.4178202369703548
"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H]1CCN(Cc2ccccn2)C[C@@H]1C
",2.4491,0.824179382201,4.6322283386050636
"CC[NH+]1CCC[C@H](c2nccn2Cc2cc(-c3ccccn3)no2)C1
",1.7636,0.775750075305,4.297856549364367
"CCn1cc(/C=C2\Oc3c(ccc(OCC(N)=O)c3C)C2=O)c2cc(OC)ccc21
",3.45852,0.6195245777830001,2.6358855711997293
"CC(C)(C)c1csc(COc2c(Cl)cc(Cl)cc2CO)n1
",4.8187,0.825303938469,2.507149693306664
"[NH3+][C@H]1C=C[C@H](CNc2ccccc2Cc2ccccc2)C1
",2.8759,0.805432668422,3.50816287634674
"NC(=O)COc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccc(Cl)cc2)c1
",3.5134,0.67249759628,3.2698519617358683
"O=C([O-])CSc1ccc2ccccc2c1
",1.6818,0.7402726183439999,2.3433477878557945
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",2.91272,0.8325717148489999,3.676382180623107
"CC(=O)N(c1nc(CN(CC2CC2)c2ccccc2)cs1)C1CC1
",4.075,0.733232297447,2.5448798628135485
"O=C(Cn1nc2ccccc2n1)N1CCC2(CC1)OCCC[C@H]2O
",0.9638,0.899990911661,3.7071354293452186
"O=C(c1cc(=O)c2ccccc2o1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1
",3.0998,0.5546088211779999,3.0569796318657594
"CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1
",4.3296,0.5909537087,2.9113945203408704
"C[C@@H]1CN([C@H](C(=O)N(C)C)c2ccccc2)C[C@H](c2ccccc2)O1
",3.2779,0.843178420486,3.1525306174519803
"Cc1nn(-c2ccc(Cl)cc2)c(C)c1/C=C1/Cc2c(O)cccc2C1=O
",4.67054,0.642292205467,2.535285759221301
"CO[C@H](C)c1nc(C(C)C)c(Br)c(=O)[nH]1
",2.3632,0.921621910051,3.4247083790723867
"CCCCc1nc(-c2cccc(OC(=O)C3C[C@@H](C)O[C@H](C)C3)c2)no1
",4.1882,0.5469347965219999,3.200121912838496
"CCn1nc(C)c(NC(=O)N2CCN(CCOC)C(=O)C2)c1C
",0.84234,0.884510479046,2.4552980147320764
"C[C@@H](CCCO)NC(=O)N[C@H]1CCCOc2ccccc21
",2.3605,0.7806321958779999,2.9171484346593934
"Cc1cc(Cl)ccc1N[C@H](C)C(=O)NC1CCCC1
",3.50762,0.8660114110889999,2.3560501276514234
"O=C1N=C([O-])[C@@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@@H]32)C(=O)N1c1ccccc1
",3.5033,0.542252974567,4.058639708788921
"C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[S@](=O)Cc1nc(-c2ccsc2)no1
",4.3715,0.6163800373830001,3.3594553174697683
"COc1ccc(OC)c([C@@H](O)C[NH2+]C2CCCCC2)c1
",1.6333,0.839675344937,3.54877514161444
"Cc1nsc(N[C@H]2CCOC3(CCCC3)C2)n1
",2.75022,0.875368118301,3.8828899544485047
"CN(Cc1cccc(Cl)c1)C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
",2.7524,0.845947944024,3.235051904074764
"Cc1cccc(C2=CCN(C(=O)[C@@H](C)Oc3cccc(C=O)c3)CC2)c1
",3.89072,0.744382321168,2.7730119782624367
"O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2
",3.9308,0.555342657003,3.7891136371079455
"[O-]c1[nH]nc(C(F)(F)F)c1/C=N/c1cc(Cl)cc(Cl)c1
",3.5595,0.8383542418179999,3.424649128724772
"CCOC(=O)N1CCC(NC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccn2)CC1
",0.5092,0.731703859863,2.8948931082885903
"COc1ccc(Cl)cc1N1CC[C@H](NC(=O)NOC2CCCC2)C1
",3.1007,0.788300524227,2.9055111257454964
"COc1cccc(Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c1
",3.9581,0.66721273105,2.1421024083256217
"Cc1ccc(-c2ccc3[nH]cc(C=O)c3c2)cc1
",3.95582,0.647040431035,1.96881305912801
"O=C(Nc1ccc(N2CCC[C@H](C(=O)NC3CCCC3)C2)nc1)C1CC1
",2.7053,0.846757066822,2.5872402526907123
"O=C([O-])c1ccc(/C=C/c2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])cc1
",1.8241,0.297152459262,3.0597636136598836
"CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C
",3.3440199999999995,0.807575667808,2.2698995112730143
"COC(=O)c1cc(C(=O)Nc2ccccc2OCC(C)C)ccn1
",3.1553,0.8128389113660001,1.9845634584102252
"C[C@H](OC(=O)/C=C/c1ccc2ccccc2n1)[C@H]1CCCO1
",3.3587,0.629050324127,3.2350710560293656
"Cc1ccc(OCCCOc2ccc(C[NH3+])cc2)cc1
",2.58482,0.785482851127,2.1691791906169016
"CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
",4.9988,0.518587474149,1.8321516677776517
"COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)cc1
",2.512,0.794500972253,2.8128443433926726
"O=C(CCCNC(=O)N1CC[C@@H](C(=O)[O-])C1)NC1CC1
",-1.1734,0.631356943866,2.987031733443663
"Cc1cnc(=O)n(Cc2ccc([N+](=O)[O-])c(N)c2)c1
",1.0904200000000002,0.511707401049,2.4767237955955217
"CC(C)[C@@H](C)NC(=O)NNC(=O)c1cc(Br)cn1C
",1.7761,0.744093105893,2.9387289375207994
"COC(=O)CC1(NC(=O)c2cnn(C(C)C)c2C)CC[NH+](C)CC1
",0.11262,0.767895967787,3.8195639282503735
"COc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccncc2)cc1
",4.9386199999999985,0.419396911011,2.066302103762101
"Cc1cc(C(=O)NCC[C@@H](O)c2ccccc2)c(C)o1
",2.74994,0.875440754092,2.445340569607499
"COc1ccccc1C(=O)[C@@H]1CCCN(C(=O)CCc2cn3ccccc3n2)C1
",3.397,0.592408878749,2.787328432001024
"COc1ccc([C@H]2Nc3cc(Cl)ccc3-c3ccnn32)cc1OC
",4.1931,0.744993480042,2.9700301892906484
"CCNC(=O)C[C@H]1CSc2nc(C)c(CC)c(=O)n21
",1.28712,0.854341493091,3.1557753872249403
"COc1ccc(-c2cc3nn(CC(=O)NC(C)(C)C)c(=O)n3c(C)n2)cc1
",1.78972,0.762544064788,2.4299866686987297
"CC1CCN(C(=O)CNc2ccccc2OC[C@@H]2CCCCO2)CC1
",3.3049,0.843528508889,2.6154742227967382
"CC(=O)N(C)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
",3.4832,0.6615366601389999,2.0443698454101358
"Cc1noc(CCCNC(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)n1
",2.73092,0.807506597817,3.2629930006625987
"Cc1cc(CNC(=O)c2cccc(F)c2Cl)c(C)o1
",3.61894,0.909622036674,2.1865669908617957
"CC(C)C[C@H](CNC(=O)[C@H]1CCO[C@@H]1C)C(=O)[O-]
",-0.0602,0.743473833615,4.091829260138325
"O=C(CNC(=O)Nc1ccc(-n2cccn2)nc1)Nc1cccnc1
",1.4225,0.658138670057,2.237787379485388
"Cc1cnc([C@H](C)NC(=O)N[C@@H](C)COc2ccccc2F)s1
",3.41832,0.831555870027,3.1026610295087504
"Cc1nn(C)c(C)c1[C@H]1CCC[NH+]1Cc1nc2ccccc2n1C
",1.84364,0.803862505468,4.238872188352989
"CC[C@@H](C(=O)N1CCC([NH2+][C@@H](C)c2cccnc2)CC1)c1ccccc1
",2.8908,0.861964376033,3.693493380613962
"Cc1cccc(CC[NH2+][C@@H](C)c2ccoc2)c1
",2.45512,0.8393774930779999,3.705173106449084
"Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c[nH]c2ccccc12
",2.2486,0.500986234021,3.0263449168732635
"CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1
",2.2041,0.6801851993970001,2.0385354631136163
"C[C@@H]1Cc2ccccc2N1CC(=O)Nc1c(Cl)cccc1Cl
",4.3831,0.864307826296,2.4646549640862645
"COc1cc(C)ccc1NC(=O)C(=O)N1CCO[C@H](c2ccccc2C)C1
",2.8506400000000003,0.8400792177799999,2.70002012587479
"O=C(NCc1ccccc1Cl)Nc1cnn(C[C@@H]2CCCO2)c1
",3.0372,0.872860667702,2.6343638542261427
"O=C(NCCCOc1ccc(Cl)cc1Cl)NC[C@@H]1CCS(=O)(=O)C1
",2.4962,0.694441588793,2.715378125196404
"C[C@@H](Sc1n[nH]c(N)n1)c1ccc(Cl)c(Cl)c1
",3.547,0.8277642084739999,2.9191179342656426
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)CCCC2CCCC2)C1
",2.8189,0.814081325763,3.1113218114520933
"COCC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)N[C@H](C)C(C)C
",1.7212,0.782872580487,3.5719613007324256
"[NH3+][C@@H]1CCCC[C@@H]1CC(=O)N1CCN2C(=O)NC[C@@H]2C1
",-0.5868,0.738899890766,4.177320317796957
"COC(=O)c1ccc(C(=O)N2CCC(Oc3nc4c(C)cccc4s3)CC2)cc1
",4.07492,0.584130118504,2.256482159704729
"COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NC[C@@H]1CCCO1
",3.1908,0.7154527912399999,3.1273411900708235
"O=C(NCc1ccco1)c1ccc(Cn2cc(Cl)cn2)cc1
",3.1078,0.776659441135,2.0190464341098338
"CC(=O)c1c(C)nsc1N[C@H](C)c1ccc(C)cc1
",4.13564,0.819499101922,2.833705860597721
"C[C@@H](NC(=O)c1ccc(C=O)cc1)c1ccc(OCC(F)(F)F)cc1
",3.9312,0.775502974872,2.4505476181327914
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2cccc(OCC(F)(F)F)n2)C1
",0.8181,0.852831596203,4.088599971816444
"Cc1nccnc1N1CCC([NH+]2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1
",1.40762,0.766663157849,3.9998723434689127
"C[C@H](C1CC1)[NH+](C)Cc1nc2cc(N)ccc2o1
",1.2232,0.807213461974,4.264271932526833
"CCN(CC)C(=O)CN1C(=O)N[C@](C)(c2cc(C)oc2C)C1=O
",1.53184,0.841658110076,2.9876403218250966
"N#C[C@]1(NC2CC2)CCC[C@H](Sc2cc(Cl)ccc2Cl)C1
",5.04248,0.79892188705,3.6770122938510506
"CCc1noc(CC)c1CNC(=O)C1CCC(c2ccccc2)CC1
",4.3896,0.8122635462569999,2.4304435438689502
"CCOc1ccc(/C=C(/C#N)c2nc3ncc(Br)cc3[n-]2)cc1OCC
",4.21108,0.542024239008,3.389988741022913
"Cc1nc([C@H]2CCCN2C(=O)Cn2cccn2)nc2c1CCC(=O)N2Cc1ccccc1
",2.82462,0.617317724968,3.162788882794203
"CCOc1ccc(OC)cc1NC(=O)N1C[C@H](C)CC[C@@H]1C
",3.7462,0.8947883278650001,2.782813820846517
"COc1ccc(OC)c(CN(Cc2nc(C)cs2)C2CC2)c1
",3.63332,0.7602763210079999,2.2579461859708765
"CCCc1n[nH]c(SCc2cc(=O)oc3cc(Br)ccc23)n1
",3.9184,0.5188009054330001,2.6977475330109333
"Cc1[nH]c2ccccc2c1CC(=O)N1CCN(C(=O)CCC(C)C)CC1
",3.12582,0.883984564326,2.1791987202328915
"O=C(NC[C@@H]1CC[NH+](CC(F)(F)F)C1)Nc1nnc(C2CC2)s1
",1.0041,0.752540655447,4.471651894893365
"C[C@@H]1OCC[C@H]1C(=O)N[C@]1(C(=O)[O-])CCOC1
",-1.5634,0.68483075376,4.393857339063889
"COc1cccc2cc(C(=O)Nc3cccc(C)c3)oc12
",4.00212,0.7611299013930001,1.8329466973552453
"O=C(NCc1cn2ccsc2n1)Nc1cnc(-c2ccccc2)s1
",3.841,0.565793811108,2.6287420130907773
"COCC[NH2+]Cc1cc(F)c(O[C@@H]2CCC[C@@H]2O)c(F)c1
",0.9668,0.7486496873880001,4.224723897501637
"CCc1nn(C)c2c1[nH]c(=S)n2CCCOC
",2.0312900000000003,0.6589655879199999,3.0040387585999677
"OC1CCC([NH2+][C@@H]2CCc3cc(Br)ccc3C2)CC1
",2.1733,0.8618924505679999,3.99826809835996
"CCc1ccc(/C=C2\SC([N-]c3ccc(O)cc3)=NC2=O)cc1
",4.6303,0.8004755886820001,3.2423173953514564
"N#CCCN(CCC(F)(F)F)C(=O)c1ccc(-n2cccc2)cc1
",3.78558,0.782193246687,2.4681186822908217
"CCS(=O)(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1
",2.7248,0.917022069966,1.8871924618525815
"COc1cc(F)c([C@@H](C)NC(=O)Nc2cnccc2C)cc1OC
",3.4290199999999995,0.861005496385,2.6122771336506343
"CCc1nncn1CCNC(=O)N1CCC[C@@H]1CO
",0.0068,0.8092829933600001,3.074790475982337
"CCC[NH2+][C@@H](CC[C@H]1CCCO1)[C@@H]1C[NH+]2CCN1CC2
",-1.1297,0.652857774062,6.424619424208357
"Nc1nc2cnccc2n1Cc1ccc(Cl)cc1
",2.7152,0.7652865118690001,2.0598808106073
"O=C(NCCCc1nc2ccccc2[nH]1)[C@@H]1CCCCN1C(=O)c1cccs1
",3.3681,0.615302352399,2.7045348182086624
"CCO[C@@H]1C[C@@H](N(C)C(=O)Nc2nc(C(C)C)nn2C)C1(C)C
",2.6058,0.901269478512,4.013562393001815
"CS(=O)(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1
",-0.617,0.757015117212,2.734029278841557
"CPC[n+]1c(C)cc(C)cc1C
",2.16516,0.488826714254,3.690225215253992
"Cc1ccc([C@@H]2CSCCN2C(=O)c2ccc(-n3cccc3)nc2)o1
",3.70402,0.700228510577,3.1965935062530093
"Cc1ccccc1C[NH+]1CCC(NC(=O)CN2CCOC[C@@H]2C#N)CC1
",-0.1171,0.7951246714300001,4.100931329613789
"CC[C@H](C)C(=O)NCC(=O)NC1(c2ccc(OC)cc2)CCCC1
",2.7430000000000003,0.802413993398,2.7223631998232687
"C/[NH+]=C(/NCc1coc(-c2ccc(C)cc2)n1)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.20912,0.564879735034,4.333279955824591
"Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CC(F)(F)F
",3.07594,0.654592837624,2.647964556665245
"C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
",2.0454,0.656766664518,2.9219841633423744
"O=C([O-])[C@H]1CSCN1C(=O)CSc1cccs1
",0.4916,0.7701019028659999,3.6612908066060688
"CCC(=O)N1CCc2ccc(NC(=O)c3cc(C)ccc3C)cc2C1
",3.85044,0.896071004985,2.0315442032096094
"C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)c1ccc(F)c(Cl)c1
",3.8997,0.7650749918690001,2.764392003860303
"CCCC(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
",1.7983,0.7025973240819999,2.3937206363942347
"CCOC(=O)C1=C(C)N=C(CN(C(=O)c2cccc(F)c2)C2CCCCC2)[C@@H]1C
",4.5284,0.63055869399,3.097873975346567
"N#Cc1csc(C[NH2+][C@H]2CCC[C@@H](OCC(F)(F)F)C2)c1
",2.57328,0.904585967866,4.541850103499031
"Cc1cc(NC(=O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)no1
",1.78842,0.561938470846,2.430500451048843
"Cc1ccc(F)c(NC(=O)[C@H](C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
",4.06412,0.768183863246,2.5939444285148885
"C[C@@H]1CN(CC2CCCC2)C(C)(C)CO1
",2.6759,0.6932553511480001,3.2036405853276713
"CC(C)(NC(=O)[C@H]1C[C@H]1c1ccco1)c1ccc([N+](=O)[O-])cc1
",3.3428,0.664694389204,3.2056353083549047
"Cc1nccn1-c1ccc(CN[C@H](C)c2nccs2)cc1F
",3.62712,0.761271351577,2.907422032501719
"O=C1CC[C@@H](OC/C=C/c2ccccc2)C1
",2.838,0.7677846377680001,2.7882862434853664
"COc1ccc(CNC(=O)c2ccc(NC(=O)c3nnc(C)s3)cc2)cc1OC
",3.04602,0.611349430775,2.056963232965879
"Cc1cscc1[C@H]([NH3+])c1ccc(Cl)cc1
",3.04122,0.823805070966,3.5295460798331657
"CNC(=O)C(=O)NCC1(CO)CC1
",-1.3789,0.502597155201,2.6429153156196854
"Cc1ccc(C(=O)[O-])c(N2CCC(C(N)=O)CC2)c1
",0.06022,0.856206373938,2.467273795595524
"CCS(=O)(=O)N1CCC(NC(=O)[C@@H](C[NH3+])CC(C)C)CC1
",-0.1791,0.703294225548,3.3718873506921865
"CCc1cc(N2CCOCC2)nc(C2=CCN(Cc3ccccc3F)CC2)[nH+]1
",2.7231,0.7924546651450001,3.297620302636398
"O=C1COc2cc([N+](=O)[O-])c(N[C@H]3c4ccccc4C[C@@H]3O)cc2N1
",1.9959,0.584076572571,3.3462061262435214
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1
",2.9585,0.8947520937029999,2.521454200701232
"COc1ccc(C[NH+]2C[C@@H]3CC[C@H](C2)N(C(=O)c2oc(C)nc2C)C3)cc1
",1.61954,0.896246529274,5.0810538409808865
"CCCCCn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O
",2.7779,0.566807332693,2.2761464002316116
"O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCC1
",4.3815,0.531930485564,2.337388293758069
"O=C(CC1CC1)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2=O)C1
",2.9669,0.8343622607960001,3.2199106824573964
"C[NH2+]Cc1cc(Cl)cc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2)c1Cl
",1.9631,0.905747151435,4.183049698395658
"CCS(=O)(=O)N1CCC(NC(=O)NC2(C)Cc3ccccc3C2)CC1
",1.6572,0.8587603547949999,2.646368818594226
"Cc1ccc(OCC(=O)NNC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1C
",2.43624,0.775873665639,2.3620248680753266
"COc1ccc(Br)cc1NC1=[NH+]CCCC1
",1.5326,0.871765857567,3.4176528231744188
"Cc1cc(C)cc(C[C@@H](C)NC(=O)N(C)CCN2CCOCC2)c1
",2.20804,0.870451048064,2.7233902951160354
"COc1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC
",2.6364,0.723289124664,3.201074141083064
"O=C(c1ccsc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
",2.173,0.832487864429,2.174439692623773
"O=C(NC[C@@H]1CCCO1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
",3.4965,0.7164645401549999,2.6608013793980803
"CCCC[C@@H]1CCC[C@@H]1NC(=O)N1CCC(CO)CC1
",2.7592,0.8099127602940001,3.0432666824931567
"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)c2ncc(C)cn2)cc1
",2.38702,0.798530416313,3.167665507417444
"CCSc1cncc(NC2CC(C)(C)[NH2+]C(C)(C)C2)n1
",2.2835,0.838464273769,3.868889501685144
"C[C@H](NC(=O)c1ccccc1S(C)(=O)=O)c1ccc(Br)cc1
",3.3436,0.866081106525,2.284454120413809
"CCOc1ccc(Oc2ccc(NC(=O)C(=O)N3CCCC3)cc2)cc1
",3.4385,0.817979545313,1.8734774894636617
"Cc1cccc([C@@H]2CC(=O)c3c(C)n[nH]c3C2)c1
",2.9392400000000003,0.8250459997089999,2.9212732480424957
"C[C@@H](Cc1nc2ccccc2s1)N1C[C@@H](C)O[C@H](C)C1
",3.3365,0.8508590882350001,3.295283880549992
"CC(C)(C)OC(=O)NC[C@@H](O)c1ccc(Cl)cc1Cl
",3.5515,0.8761466197299999,2.5187446298284915
"C[C@H]1CCc2c(C(=O)NC[C@@H]3CN4CCCC[C@@H]4CO3)csc2C1
",2.8560000000000003,0.906457217493,3.583103561213351
"CC[C@@H]([NH2+][C@@H]1CC(C)(C)c2ccccc21)c1cnn(C)c1
",2.8572,0.913390533691,4.222212815363436
"CCCCCc1nnc(NC(=O)c2occc2Br)s1
",3.8786,0.781645805729,2.4965156101911834
"CC[C@@H](C)NC(=O)C[NH+]1CCN(c2cc(C)nc3nc(C(F)(F)F)nn23)CC1
",0.07112,0.763172630036,4.248609716481123
"CCOC(=O)c1nnsc1NC(=O)c1ccc(C)cc1
",2.27552,0.875629013175,2.0703896964903383
"CCOC(=O)c1noc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c12
",2.1297,0.616413631183,2.362221219876337
"C#Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1
",3.7481,0.7038296463950001,2.721707552880144
"CCCNC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
",3.3135,0.874452098783,3.034643567217069
"O=C(c1ccccc1OC(F)F)N1CCOC[C@@](O)(C[NH+]2CCCC2)C1
",0.1702,0.794558909271,4.017455637306096
"C[C@@H]([NH2+]C(C)(C)CNC(=O)Cc1cccc(F)c1F)c1ccccc1
",2.7267,0.790881555517,3.332411163283292
"Cc1cc(C(=O)N2CCC(Nc3cccnn3)CC2)c(C)n1C(C)C
",3.19254,0.913837317544,2.5041806867260927
"Cc1cc(C)cc(N2CCN(C(=O)[C@@H]3CN(C)C(=O)N3)CC2=O)c1
",0.5022399999999999,0.8755515725759999,3.084407902881405
"Cc1ccc(OC[C@H](CS)c2ccccc2)cc1
",4.08742,0.765199393043,2.367935360816599
"Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)NC1(C#N)CCCCCC1
",1.48942,0.6688193722460001,3.6735342635266113
"Cc1c(CCO)c(=O)[nH]n1C(=O)c1ccc(F)cc1
",0.8472200000000001,0.876084556794,2.5456776417493696
"CNC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)cc1Cl
",3.6935,0.819960848417,2.897920573636096
"COc1ccc2c(C(=O)Nc3ccc4c(c3)OCO4)cc(=O)oc2c1
",2.7826,0.734091388892,2.078003159253564
"O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ncccn1
",1.7789,0.625931421895,3.2232350102879437
"CO[C@]1(C)C[C@H](NC(=O)[C@H](C)Sc2nncn2C)C1(C)C
",1.6155,0.8439949857600001,4.015997564468687
"Cc1cc(Br)ccc1NC(=O)CNc1cccc(C(=O)N2CCSCC2)c1C
",4.3055400000000015,0.66695531493,2.251218450212809
"CC1CCN(C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)CC1
",3.3985,0.87358612891,2.733943793461414
"Cc1noc(/C=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1[N+](=O)[O-]
",5.48796,0.422948423778,2.7145409454723786
"CCNC(=O)CN(CC)S(=O)(=O)c1cc2ccccc2o1
",1.5795,0.886132841444,2.3872717371430454
"Cc1ccnc(N[C@@H]2CCO[C@@]3(CCSC3)C2)n1
",2.25162,0.89045463841,4.218529929425872
"Cn1cnnc1CCn1nnnc1N
",-1.3735,0.6833944137569999,2.923044431845984
"COC(=O)c1ccc(C[NH2+]Cc2cccc(F)c2)[nH]1
",1.204,0.8061493957179999,3.3216335589091326
"Cc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)NCc1ncoc1C
",3.48084,0.852108111253,3.3401037427115603
"CONC(=O)c1cc(Cl)nc2ccccc12
",2.1794,0.6443882420170001,2.072345398425256
"CC1CCN(C(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1
",2.6906,0.496707002252,2.484972115684176
"CN(Cc1ccc(F)cc1F)C(=O)Cc1c(F)cccc1F
",3.4441,0.77548351231,2.0801679725713718
"Cc1cc(C)c2ncc(C#N)c(N3CC[C@@H](CN4CCOCC4)C3)c2c1
",2.8818200000000003,0.8451822968230001,3.0291282526907115
"O=Cc1c(-c2ccc3c(c2)OCCO3)nc2ncccn12
",1.98,0.6754927608849999,2.580103918198919
"O=C([O-])c1ccc2c(c1)=[NH+][C@H](C(F)(F)F)[NH+]=2
",-4.6475,0.478641436404,5.503998236786474
"CCCc1nn(C)c2c1NCC1(CCC(C)CC1)N2
",3.1589,0.848019603927,3.92502380931567
"NC(=O)[C@@H]1COCCN1C(=O)C=C1CCSCC1
",0.1525,0.743881048586,3.7259356914814084
"CN(C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
",1.8476,0.8544106568019999,2.295419116208976
"O=C(Nc1cccnc1)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",3.4914,0.7867962033879999,3.0676416262676742
"O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccccc1F
",3.5268,0.6727360366640001,2.202353289773244
"Cn1ncc2c1CCC[C@@H]2[NH2+]C[C@](C)(O)C[NH+](C)C
",-1.7436,0.629960829992,5.418821272544641
"COc1ccccc1[C@@H]1N=C2C=NN(c3ccccc3)[C@@H]2N1
",2.5701,0.943482450697,3.652466159579662
"CCOc1ccc([C@@H](C)NC(=O)Nc2ccc(NC(=O)C3CC3)cc2)cc1
",4.3165,0.6535931385279999,2.238496846522562
"COc1ccccc1CC(=O)N(C)Cc1nc(C(F)(F)F)cs1
",3.3716,0.819120898829,2.3217090037430648
"CC[C@H]1CCCC[NH+]1CC(=O)NC(=O)NCC(C)C
",0.3156,0.6888946742479999,4.447271272544642
"COc1ccc2c(c1)C=C[C@H]1[C@@H]3C(=O)N(c4ccc(OC)cc4OC)C(=O)[C@@H]3[C@@H](C(C)=O)N21
",2.6912,0.647621929263,3.727247506251336
"C=CCN1C(C(C)=O)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O
",3.0001,0.528686720427,2.6439778061366117
"COCCS(=O)(=O)CC(=O)N[C@@H](C)c1ccc2ccccc2c1
",2.0782,0.8443037697069999,2.5705719304316528
"CCN(CC)C(=O)C[NH+](C)[C@H](C)C(=O)Nc1nc2ccc(F)cc2s1
",1.1455,0.7812429128489999,3.870618448593911
"CCOc1ccc(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
",3.8992,0.646819130585,1.7018741768588883
"Cc1ccc(-n2nc(S[C@H](C)C(=O)Nc3cc(F)ccc3F)ccc2=O)cc1C
",4.24684,0.607609858529,2.7617324155175065
"CCC[NH+]1CCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)CC1
",1.0417,0.72843250821,3.5179040440298017
"O=C(Nc1ccccc1)N(Cc1cccnc1)Cc1ccccc1Cl
",4.9693,0.675249481796,1.8695062414453467
"Cc1ncc(N2C(=O)S[C@](C)(CCO)[C@@H]2C)c(N)n1
",1.57002,0.881832099164,4.2248114048105645
"CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2)C(C)=O
",2.6601,0.657517000829,3.780034047249029
"Cc1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)c(C)c1
",3.13334,0.590011007194,2.2232594270935984
"NC(=O)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1
",2.2541,0.654367582411,3.0398594594816046
"CCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1ccc2c(c1)CCCC2
",2.5327,0.907361771557,3.1459850763267694
"Cc1sc2nc(CC[NH3+])nc(NC[C@H](C)Oc3cccnc3)c2c1C
",2.36694,0.6774188348190001,3.55004141435494
"Cc1ccc([C@H](NC(=O)NC[C@H]2CCC[C@@H]2O)c2ccccc2)cc1
",3.54462,0.762218175892,2.947455454938437
"CCC[NH+]1CCC(n2c(=S)[nH]c3c(C)nn(CC)c32)CC1
",1.85351,0.852299046736,4.359086645204008
"Cc1nc(CS(=O)(=O)CC(=O)N(C2CC2)[C@@H](C)C2CC2)sc1C
",2.46424,0.75209036954,3.398326324347165
"Cc1ccc2c(c1)CCN2CC(=O)NCc1ccccc1[N+](=O)[O-]
",2.58212,0.6753888180869999,2.107396378650652
"CNS(=O)(=O)Cc1ccc(CNc2ncccn2)cc1
",1.1379,0.8444532339899999,2.135267212395485
"CCc1nn(C)cc1NC(=O)/C=C/c1ccc2ccccc2n1
",3.1826,0.742176530117,2.5200306820647427
"Cc1c(-c2cccs2)n[nH]c1C(=O)N[C@@H](C)c1ccc2c(c1)CCC2
",4.42632,0.699220848645,2.910246614788308
"Cc1ccoc1[C@H](C)[NH2+][C@H](C)Cc1cccs1
",2.90512,0.8612415710770001,4.236387357606242
"CSCc1ccnc(N2CCC[C@@H]2c2cccc(F)c2)c1
",4.4252,0.795513447036,2.7519113823981862
"O=C(CC1(O)CCCCC1)NC[C@H]1CCC[NH+]1Cc1ccccc1
",1.4354,0.746218235413,4.213429706129332
"COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)ccc1O
",2.2521,0.232294374363,3.0788740374913455
"[NH3+]CCCCCc1ccco1
",1.2343,0.644271152318,3.059109470912613
"CC[C@@H](C)SCC(=O)Nc1ccc(N)cc1Br
",3.5015,0.79891626744,2.663735873495701
"Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)C3=O)sc1C
",2.98484,0.7893109726440001,3.4844179367455457
"COC(=O)c1cncc(C(=O)NC[C@@H](C)c2ccc(F)c(F)c2)c1
",2.6799,0.850320266767,2.5956470637205644
"CCC[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)CCO1
",3.1079,0.8272676814319999,2.7372750151808702
"O=C(CC[NH2+][C@@H]1CCc2c(F)ccc(Br)c21)N1CCCC1
",2.1514,0.885143767359,3.79932438365922
"CCN(CC)c1ccc([C@@H]2C3=C([O-])CCCC3=NC3=NC(SC)=NC(=O)[C@H]32)cc1
",3.1432,0.754691985307,4.382531874585223
"Cc1c(O)ccc(C(=O)Cc2ccccc2)c1O
",2.83162,0.8079450823909999,1.913874502914993
"Cc1c(NCc2cccs2)cc(N)cc1S(N)(=O)=O
",1.89822,0.755169638509,2.4053229080215583
"C[C@H]1CCCC[C@H]1NC(=O)c1n[nH]c(=O)c2ccccc12
",2.2316,0.890414024551,2.7810338192747786
"Cc1c(C(=O)N[C@H]2CCSc3ccccc32)oc2ccc(Cl)cc12
",5.36152,0.648611992356,2.7719218280866347
"CC1=C2C(=O)N=C(CS[C@H](C)C(=O)Nc3nc(-c4ccc(C)cc4C)cs3)N=C2S[C@H]1C
",5.27614,0.5818939082469999,4.022575441670699
"O=C1CN(c2ccccc2)c2ccc(Cl)cc2N1
",3.4302,0.832381047352,1.9890444200747552
"CC(C)[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Sc2ccc(Cl)cc2)C1
",1.8352,0.903440422174,4.391861378956476
"N#Cc1nccn1-c1nc2sccn2c1C[NH2+]C1CC1
",0.67898,0.7791911083849999,4.159680782128838
"C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
",4.017,0.55101292779,2.421494026734472
"COC(=O)CCSc1ncc(N)cc1Br
",2.0815,0.6822645229440001,2.5607755203048552
"CCn1nccc1CN(C)S(=O)(=O)c1cc(OC)ccc1OC
",1.7409,0.773933544243,2.3219771356111973
"NC(=O)c1ccc(NC(=O)Cn2ccc3cc(Cl)ccc32)cc1
",3.0323,0.763774860414,1.90124509841762
"CC(C)[NH+](C)CCNC(=O)C[C@H](O)c1ccccc1
",0.1494,0.674219761354,3.8055792607103216
"Cc1cc(C)c2c(OCC(=O)O[C@H](C)Cn3cccn3)nn(C)c2n1
",1.79234,0.639127461039,3.2271061752278696
"Cc1cc(CN2CCn3c(nnc3-c3ccccc3)C2)ccc1-n1cncn1
",2.85002,0.547906760765,2.4187673222344888
"C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1cccnc1N1CCCC1
",3.5765,0.8726536338240001,2.586850981435651
"COc1cccc(CCNCc2cc3c(C)cc(C)cc3n3c(=O)n(C)nc23)c1
",3.14394,0.507017316364,2.5897682986319186
"Fc1cc(Br)cc(CN2C[C@@H]3C[NH2+]C[C@@H]3C2)c1
",1.2132,0.8807874996449999,4.242705430604672
"CCn1cc[nH+]c1CN[C@H]1CCN(S(=O)(=O)C(C)C)C[C@@H]1C
",0.8603,0.8546543584909999,4.489271248337058
"N#Cc1ccc(S(=O)(=O)CCN2CCC[C@H]2c2cccs2)cc1
",3.23058,0.820721410442,2.8011931935435435
"CCCNC(=O)CCNC(=O)N1CC[C@H](C)C[C@H]1C
",1.7327,0.804359034916,2.894534290296121
"CCOC(=O)C1=C(C)N=C(C)[C@@H]1S(=O)(=O)N1CCC(C(=O)Nc2ncccc2C)CC1
",2.05052,0.668724057003,3.2356026116258274
"CC(C)c1ccc(OCc2cccc(O)c2)cc1
",4.0946,0.841712562451,1.6178633897928203
"Cc1cccc(-c2cnn(Cc3cccc(F)c3)c2)c1
",4.04592,0.673685268484,1.8612096945956829
"COc1cccc(-c2nc(CC(=O)Nc3ccccc3)no2)n1
",2.3214,0.778578648998,2.1616724939841667
"C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)[nH]c(=O)n2C
",2.458,0.750159676465,2.7161072225914182
"COC[C@H](O)C[NH+]1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)CC1
",0.36972,0.5090684595539999,4.050474815047039
"Cc1ccc(C2(O)CCN(C(=O)CN3CCOC3=O)CC2)nc1
",0.65222,0.9004083127760001,2.682932909068509
"CCCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
",3.4047,0.633699996491,2.7181260710507558
"Cc1ccc(CC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C
",3.97484,0.6793991480580001,2.097000098581841
"CCSc1ccccc1C(=O)Nc1nnc(-c2ccc(C)cc2C)o1
",4.71774,0.642625127641,2.22370800757426
"CCN[C@@]1(C#N)CCC[C@@H](N2CC[NH+](C3CC3)CC2)C1
",0.16378,0.789211305461,4.916039152128784
"COc1cccc(CC(=O)Nc2ccccc2CCc2nc3ccccc3n2C)c1
",4.5483,0.474259585799,2.058898435921213
"CC(C)(C=O)S(C)(=O)=O
",0.0085,0.5357409107419999,3.245970864368413
"C[NH+](C)C1(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CCOCC1
",1.8072,0.805088677545,3.323620466945873
"Nc1c(N2CCCCCC2)ncnc1N1CCCCC1
",2.4295,0.8979174926860001,2.1644607758347227
"COc1ccc(NC(=O)NC[C@@](C)(O)c2ccsc2)cc1Cl
",3.4393,0.7641412753360001,2.8264095302498733
"CC(C)Cn1c([O-])c(C(=O)Nc2nccs2)c(=O)c2ccccc21
",2.4399,0.7885362303360001,2.711422471039388
"c1ccc2c(c1)CN(c1ncnc3c1CCN([C@@H]1CCC[NH2+]C1)CC3)C2
",1.1232,0.893358266621,3.8131378858268064
"Cc1cc(C)cc(N[C@H](C)C[C@H]2CCC[NH2+]2)c1
",2.2197400000000003,0.8222000911239999,4.254586396067782
"CCC[C@@H]1C(=O)NCC(=O)N1Cc1cccc(O)c1
",1.0193,0.8626564547040001,2.8251943947051235
"O=C1CCCCC(=O)C1(Cl)Cl
",1.8725,0.337736801343,3.037428453008105
"Nc1ccc(OCc2nccs2)cc1Cl
",2.9577,0.831596393759,2.237534192149175
"Cc1nnc(-c2ccc(NC(=O)N(C)[C@@H](C)c3ccccc3F)cc2)o1
",4.40902,0.721082581573,2.6597605898877617
"O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1
",3.45,0.70871423021,3.2055453242563283
"COCCn1c(C(=O)N2C[C@@H](C)Oc3ccccc32)cc2ccccc21
",3.7154,0.7000228961839999,2.784955944998403
"Cc1noc(C)c1CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
",3.62494,0.418713685009,2.8801319259447915
"CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)c1
",3.0817,0.656542035998,2.5790375437525253
"COc1ccc(C2=N[C@H]([C@@H]3CC(=O)N(C(C)(C)C)C3)N=C2)c(F)c1
",2.6809,0.851422250053,3.995158037797663
"Cc1ccc2c(c1)N[C@]1(CCOC1)CN2
",1.99152,0.6812835659890001,4.013554295607668
"Cc1cccc(CN2C(=O)C[C@@](C)(C(C)C)C2=O)c1
",2.91622,0.77592639443,2.7085420596927445
"C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1cnnn1)[C@H]1CCCO1
",1.1406,0.8752849808419999,3.3946191639514725
"Cc1ccc([C@@H](CNC(=O)Nc2ccc([C@@H](C)N3CCOCC3)cc2)[NH+](C)C)cc1
",2.39552,0.6560506199189999,3.5845099781871363
"C[C@@H](O)CN(C)C(=O)NC[C@H]1Cc2ccccc2O1
",1.0123,0.8649254526819999,3.0409680683468068
"COc1ccc(CCNC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
",3.3042,0.674876473598,1.9082823234717576
"CC(C)N(C[C@H]1CCCCO1)S(=O)(=O)c1cccc2nsnc12
",2.6595,0.8212687565610001,3.0989853291002936
"CCOc1ccccc1N1C[C@@H](C(=O)Nc2cnn(Cc3ccccc3)c2)CC1=O
",3.3217,0.643687589984,2.578743681906886
"COc1cccc(/C=N\NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1O
",2.7263,0.486665105221,2.1759307060879203
"COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(C)no1
",2.05772,0.7260295439219999,2.9183441515315973
"COC(=O)CCCN(C)C(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1
",1.49922,0.820939368626,2.32783140538862
"CCN(Cc1ccccc1)C(=O)CNC(=O)c1cccc(OC)c1F
",2.6128,0.837441528923,1.9781692581546635
"Brc1cccc(CNCCc2nnc3ccccn23)c1
",2.8241,0.7263422443780001,2.1491103195113848
"Nc1cccnc1SC[C@H]1CNC(=O)O1
",0.8643,0.7577003312109999,3.298168568971933
"CC(C)CC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1
",4.4794,0.738007579172,1.8893936868570869
"CO[C@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2cccc(O)c2)CC1)c1ccccc1
",2.3349,0.5477326486949999,3.819389851444834
"CCC[C@H]1[C@@H](C)CCCN1CC1=C(C(=O)OCC)CNC(=O)N1
",2.017,0.737377346079,3.6190771352779816
"CC[C@@H](C)NC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1
",1.3082,0.791879918748,3.0761302877143564
"COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1OC
",3.2562,0.8580792255959999,2.4057820406325003
"CCCC(=O)Nc1cccc(NC(=O)C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1C
",3.32072,0.782863754076,3.00707745622719
"Fc1ccccc1N1CC[NH+]([C@@H](c2ccncc2)c2nnnn2C2CCCCC2)CC1
",2.2069,0.6850343891940001,3.8324696507759377
"COc1cccc([C@H](CO)NC(=O)C2C[C@@H](C)O[C@H](C)C2)c1
",2.0484,0.877463876566,3.2398586289119815
"Cc1n[nH]c(-c2cccc(CNC(=O)c3cc(C(C)(C)C)nn3C)c2)n1
",2.74112,0.7516103714740001,2.658931412540584
"COc1cccc(OC)c1C[NH+]1CCC[C@H]([C@H]2N=NC=C2c2ccc(C)cc2)C1
",3.68262,0.7929191700830001,4.541329854568733
"N#Cc1cccc(NC(=O)C(=O)NCCc2ccccc2F)c1
",1.99478,0.851657030784,1.948296459364366
"FC(F)Oc1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1
",1.1553,0.8976731483600001,4.348563687821672
"CN(C)C(=O)COc1cccc(CNC(=O)N2CCC[C@@H]2C2CCCC2)c1
",3.0178,0.8247754175480001,2.685044417372765
"COc1ccc(C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C
",3.6497,0.800696862782,2.4128822132151555
"Cc1ccc(NC(=O)c2ccc(OCc3nnc(C(=O)Nc4ccc(F)cc4)s3)cc2)cc1F
",5.20832,0.364764250546,2.194168086871868
"CNC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)cc(Br)c1O
",2.3536200000000003,0.757779872939,2.6639299081347443
"Cc1[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)nc(=O)c1C
",3.46144,0.355365661891,2.6153079476342267
"CC(C)Nc1nnc(SCc2cn3cc(Cl)ccc3n2)s1
",3.9518,0.688761003661,2.651955928124476
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NC[C@@H]1CCC[C@@H]1O
",1.2601,0.7381560163869999,4.136331537680878
"COc1ccc(NC(=O)COC(=O)c2cc(Br)ccc2O)c(OC)c1
",2.9674,0.704848041155,1.9036853498890185
"C[C@H](CNC(=O)CCn1cnc2ccccc2c1=O)Oc1ccccc1
",2.3703,0.709713629536,2.4727436373060967
"O=C(Cc1ccc(F)cc1F)[C@@H]1CSCCO1
",2.2084,0.833498660126,3.1866908066060686
"C=CCOc1ccc(C(=O)N/N=C(/C)c2ccc([N+](=O)[O-])cc2)cc1
",3.3136,0.355867247587,2.087209697715105
"O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1
",4.4138,0.739310158305,2.525402180474771
"O=C(OCc1cccnc1Cl)c1occc1Br
",3.4475,0.629115814466,2.5136540818405564
"C[C@@H]1C[NH+](C)CCN1C(=O)COc1ccc(C(N)=O)cc1
",-1.0903,0.7789090932230001,3.840211511582472
"Fc1ccccc1CCCBr
",3.1532,0.672494367792,1.8272454975875532
"C[C@H]1OCC[C@H]1C(=O)N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1
",1.5232,0.85071580464,3.7423620407629667
"Cc1ccc(C)c(N2CCN(c3[nH+]ccn(CC(C)C)c3=O)CC2)c1
",2.2618400000000003,0.858482710836,3.153054972440378
"Cc1cc(-c2nnc(NC(=O)c3ccccc3Cl)o2)n(C)n1
",2.6842200000000003,0.7989499265090001,2.294223109047799
"C[C@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)Oc1ccccc1
",2.73388,0.800683169747,2.5577059554476502
"CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1
",4.0828,0.682320509084,2.140746765980825
"Cc1n[nH]c(SCCC(=O)NCC2(c3ccc(Cl)cc3)CC2)n1
",3.09672,0.743222956273,2.7620988262282715
"Brc1ccc2c(c1)[C@@H]([NH+]1CCC(n3cc[nH+]c3)CC1)CCC2
",2.3621,0.848943070045,5.097430925147536
"NN1[C@@H](SCC(=O)NC2CCCCC2)NN[C@H]1[C@H]1C=C(c2ccccc2)N=N1
",1.9372,0.545981608183,4.3247958628616034
"Cc1ncccc1NC(=O)N(C)[C@H](c1ccc(F)cc1)C1CC1
",4.14412,0.8861607246459999,2.868214478508577
"O=C(CCOCc1ccccc1)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.9628,0.780016131746,2.9759393733635062
"O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC[C@@H](c2nnc3ccccn23)C1
",5.6177,0.337013923097,2.799427701803914
"O=C([O-])[C@H]1CCCCN1C(=O)CCl
",-0.6438,0.586360241443,3.2944012824666467
"C[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1CC[S@@](=O)C(C)(C)C1
",2.6053,0.900830395871,3.628176219615845
"Cc1ccc(O[C@H](C)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1C
",3.12924,0.489463153897,2.562422534520751
"COc1ncnc(N(C)C)c1NC(=O)c1cnc2ccc(C)cn12
",1.75962,0.792085586846,2.7386663286742903
"Cc1cccc(C2(C(=O)NCC(=O)Nc3cn[nH]c3)CCCC2)c1
",2.28482,0.7890842491310001,2.4832381551605867
"CC[C@@H](CO)N1CC[NH+](C2CCC(C(C)C)CC2)CC1
",1.1726,0.80262137928,4.490340844332773
"CC(C)[C@@H](N[C@H]1CCC[C@H]([NH3+])C1)c1ccccc1
",2.5264,0.84169702491,3.725931070093075
"Cc1nc(Cc2ccccc2)sc1C(=O)NN=Cc1ccccc1
",3.80622,0.551947122349,2.050680496297712
"CC1CC[NH+](CCNC(=O)c2cccc(N(C)C)c2)CC1
",0.7972,0.855141917368,3.405443359675976
"C[C@@H](CNC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1)[NH+](C)C1CC1
",-0.6099,0.687079296287,4.055545246686993
"CNC(=O)c1cccc(CO/N=C(/N)[C@@H]2CCOC2)c1
",0.8715,0.482228536624,2.9776091497116064
"O=C(NCCc1ccc(-n2cccn2)cc1)c1ccc(-n2cccc2)nc1
",3.0305,0.570462590678,2.270327884914945
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(Cl)cc1
",3.9308,0.6643767640129999,1.945690503326427
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)[C@H]1C[C@H]1c1ccccc1
",2.9912,0.642123149644,3.0501275571512934
"C[C@H](NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1cccc2ccccc12
",4.4247,0.388486601886,2.6522267505499433
"CC(=O)SCc1ccco1
",2.0593,0.659089514453,2.403775960082106
"C[C@@H](NC(=O)N[C@H](c1ccccc1)C1CC1)c1nc(C(C)(C)C)no1
",3.8786,0.836021593972,3.1526398631128965
"CC(=O)NCCCC(=O)Oc1ccccc1-c1nc2ccccc2s1
",3.785,0.402967494196,2.0905223900227945
"C#C[C@@H](OC(=O)Cc1ccc(F)c(F)c1)C1CC1
",2.4623,0.60545334505,3.0314271311341923
"Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1
",1.83212,0.681437365897,3.11323170820876
"O=c1c2ccccc2nnn1COc1cccc(Cl)c1
",2.4814,0.741812772397,1.9726688457893164
"Cc1cc(Cc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(=O)[nH]n1
",2.23222,0.907403489472,2.849127933469628
"CCOC(=O)c1ccc(-n2c(O)nc(O)c([C@@H]3[NH2+]CCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1
",1.5192,0.322224875104,3.7994129379044916
"C[C@H](CCc1ccccc1)NC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O
",3.0153,0.538593771771,2.7243465130179185
"COc1ccc([C@@H](NC(=O)N[C@@H](c2nc(C)cs2)C2CC2)C(C)C)cc1
",4.60772,0.712023593203,3.1476743036908847
"CCOC(=O)Nc1ccc(C(=O)N2C[C@H](C(N)=O)CC[C@@H]2C)cc1
",1.981,0.883945618813,2.7930202755599005
"O=S(=O)(c1cc(F)ccc1F)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
",4.404,0.520598399968,2.3873935259969516
"O=C(CCCC(=O)N1CCC([C@@H]2NOc3ccc(F)cc32)CC1)Nc1nncs1
",2.6629,0.744532346691,3.339882278154871
"CC[C@H](C)[C@H](C)[NH2+]Cc1ccc(C(N)=O)o1
",0.8765,0.765471378575,4.27514320013012
"CN(C)C(=O)c1cc(NC(=O)C[C@@H](O)c2ccc(Cl)cc2)ccn1
",2.499,0.869175818653,2.6088575532310543
"CC1(C)CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CCS1
",4.1866,0.806125167777,2.8146334827230497
"Cn1nc(-c2cccs2)cc1C(=O)Nc1cccc2[nH]ccc12
",3.8822,0.581523989027,2.334350565166714
"Cc1cc(NC(=O)c2cc(C)n(-c3ccccc3C)c2C)n(C)n1
",3.69678,0.777093050408,2.1764803564375708
"CCOC[C@H]1CCN(C(=O)N[C@H]2CCCn3nc(CC)nc32)C1
",1.7434,0.903282568424,3.546070601187072
"COc1cc2c(c([N+](=O)[O-])c1)C(=O)N(CCC[NH+](C)C)c1ccccc1O2
",1.8905,0.621994445476,3.2233284233764823
"COc1ccc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
",2.3513,0.753956099589,3.502788057414035
"Cc1nc2ccc(NC(=O)NC[C@H]3CCCN(c4ncccn4)C3)cc2o1
",2.9643200000000003,0.7298109963689999,2.8685042031566006
"CC[C@H](C)C(=O)NCC(=O)N1CCCC1
",0.7711,0.7604653340530001,2.3482988538883784
"CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
",4.7395,0.622380118631,3.02396473574845
"C[C@@](O)(C[NH2+][C@H](c1ccccc1)C1CCCC1)CN1CCOCC1
",1.5645,0.803435605239,3.816531684151309
"C[C@H]1SCCC[C@H]1[NH2+]CCC(N)=O
",-0.2907,0.682362145114,5.016803795005281
"Nc1c(S(=O)(=O)c2ccccc2)cnn1S(=O)(=O)c1ccc(Cl)cc1
",2.1885,0.7238016591249999,2.3623763197886816
"CC(C)(C)OC(=O)N1Cc2ccnn2C[C@@H](C(=O)[O-])C1
",-0.0001,0.7430376563619999,3.761472712464643
"NS(=O)(=O)c1cc(N2CC[C@H](Cc3ccccc3)C2)cc([N+](=O)[O-])c1
",2.3112,0.650493314872,2.6808852961069918
"Cc1cc2n(n1)C[C@H](C[NH2+]Cc1nncn1C)CN2
",-0.8746799999999999,0.786305494003,4.766802643814506
"COc1cccc2c1OC[C@@H](NC(=O)C(=O)Nc1ccc(C(C)C)cc1)C2
",2.877,0.80753326717,2.696236117777623
"CC/C(=N\NC(=O)c1ccccc1Br)c1ccc(O)cc1
",3.6988,0.6362881305070001,2.077087948984973
"O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1
",0.8108,0.644674395158,3.4670529155510774
"CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(Cl)cc1)S2(=O)=O
",4.2278,0.464067542071,2.5028413397755127
"COc1cccc(CCNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)c1
",2.0485,0.8831956262690001,2.2496090277662417
"C[C@@H]1CN(C(=O)NC[C@@H](CCO)c2ccccc2)C[C@@H](c2ccccc2)O1
",3.3242,0.807393464037,3.231181807818752
"Cc1c(C2CC2)n[nH]c1NC(=O)[C@H](C)Oc1ccccc1
",3.00152,0.8778601852600001,2.895082806084252
"O=C(Cc1c[nH]c2ccccc12)N1CCC(CN2CCOCC2)CC1
",2.2812,0.929878432263,2.172996350521757
"CC(C)COC1CCN(C(=O)COc2ccccc2Cl)CC1
",3.3824,0.788851553726,2.0506804291470555
"Cc1cc(S[C@@H](C(=O)NCc2cccnc2)C(C)C)nc(C)n1
",2.92154,0.645715349145,2.925608949662424
"CCC(C)(C)NC(=O)[C@@H](C)[S@](=O)Cc1ccc(Cl)cc1Cl
",3.9354,0.8163060713950001,3.2977896934006536
"CC[C@H]1CCCN(C(=O)NCc2ccc(S(=O)(=O)NC)s2)C1
",1.9878,0.860954235067,2.8704107912839216
"CC[C@@H]1CCC[C@@](Cc2ccccn2)(C(=O)[O-])C1
",1.9606,0.8202091063060001,3.5690982492689134
"C[C@@H](C(=O)N1CCCC1)[NH+]1CCC2(CCC(=O)N(CCO)C2)CC1
",-0.7229,0.7424949179320001,4.577735099674889
"COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4ccccc4n3)CC2)cc1
",1.7684,0.592826004922,3.031542039731198
"CCCCC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1
",4.0182,0.871407402008,1.7872863156957042
"COc1ccc(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccncc2)C3=O)cc1
",4.1339,0.341785736618,2.8840084078154535
"O=C(NCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
",3.0545,0.8590047492890001,1.8047272925146698
"CC(C)[C@H](C)S[C@H](C(=O)NC(C)(C)C)C(C)C
",3.7034,0.792651621469,3.641298209254594
"CCn1nc(CNC(=O)C2CC[NH+](C(C)C)CC2)c2ccccc21
",1.3757,0.879894002553,3.358866740641602
"Cc1cc(C(F)(F)CC(C)(C)CC(=O)[O-])sc1Br
",3.4671199999999995,0.805695230838,3.7668241216440888
"N#CC1=C(N)SC2=C(C(=O)c3ccccc32)[C@@H]1Cc1ccccc1
",3.893580000000001,0.8771331024660001,3.0629940688893096
"O=C([C@@H]1CCS(=O)(=O)C1)N1CC[C@H]2CCCC[C@H]21
",1.2122,0.7288792187800001,3.353534690002577
"CC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](c3ccsc3)C2)cc1C
",4.2530199999999985,0.8007217994589999,3.199876489964308
"Cc1c(N)cccc1Cn1ccnc1C#N
",1.6937,0.776284802051,2.6281453984252554
"Cc1ccc(C)c(-n2ncc(C[NH3+])c2C(F)(F)F)c1
",2.2498400000000003,0.8954967196870001,2.987353920900084
"CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C
",1.7314,0.489061113787,3.596271609152056
"O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
",2.1743,0.764689719183,1.910789104848277
"O=C(NCCCNC(=O)C1CCC1)N[C@H]1CCc2ccccc21
",2.2795,0.706262417608,2.4833232634736118
"Cc1ccccc1C[S@@](=O)CC(=O)Nc1ccc(F)c(Cl)c1
",3.67492,0.878454777519,2.590931850552522
"C[C@@H]1CC([NH2+][C@@](C)(C(=O)[O-])C(F)(F)F)C[C@@H](C)C1
",0.4454,0.8235916585330001,5.056772738399193
"CC[C@H]1C[NH2+]CC[C@@H]1c1cc(OC)c(OC)cc1Br
",2.5432,0.919657535835,4.125513786779319
"C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1cccc(C2SCCS2)c1
",3.6059,0.7327017754299999,3.112973537865232
"N#CCc1ccc(OC[C@H](O)CN2CCc3c(F)ccc(F)c3C2)cc1
",2.82888,0.8568700956280001,2.923588901339361
"CCOc1ccc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)cc1
",4.63462,0.728022041688,1.976517645618978
"CC(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",4.1795,0.703466003108,3.6664425652135377
"Cc1ccc(NC(=O)[C@H]2CCC[NH+]([C@@H](C)C(=O)N3CCC(C)CC3)C2)nc1
",1.27042,0.8450159035320001,4.184586152259735
"N#Cc1ccc(Oc2ccc(NC(=O)NCc3ccccn3)cn2)cc1
",3.46228,0.7215589810999999,2.141149125091191
"CC1(C)CC[C@@H](CNC(=O)NC[C@H](O)c2ccco2)c2ccccc21
",3.4674,0.7619113170990001,3.3343549886487214
"CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
",3.9377,0.5036313077100001,1.866241272557195
"Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NC(=O)c1cccnc1
",3.76042,0.888825614205,2.7237878969469436
"Cc1cccc(NC(=O)CN(C)C(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1C
",3.3519400000000004,0.656148520161,2.3037518445981497
"O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccnn1Cc1ccccc1Cl
",3.0025,0.539107541441,2.3298229292780483
"CC[NH2+][C@@H](CSc1ccccc1Br)Cc1cccc(O)c1
",3.4414,0.7205171467120001,3.5694413067361443
"Cc1noc(C)c1CCCNC(=O)c1cc(Br)cn1C
",2.75504,0.847104619242,2.407286984202626
"COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)Cc1cnc2ccsc2c1
",4.0597,0.4764482469100001,3.1287248680753272
"OCC[NH+]1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
",2.0435,0.68595899869,4.049386644140147
"O=C(CSc1nnc(-c2ccccc2Cl)o1)NC[C@H]1CCCO1
",2.7773,0.7998065503280001,2.6527420402192554
"CCOc1cc(C)ccc1NC(=O)C(=O)N[C@@H]1CC[C@H](SC)C1
",2.73252,0.807412511458,3.1063129525856734
"CC[NH+](C)C[C@H]1CCN(Cc2ccc(OC)s2)C1
",1.1132,0.844016392879,4.340820421214614
"O=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)[C@@H]1CCCO1
",3.5444,0.527705759114,2.7139052027756647
"CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
",2.7936,0.61319563097,2.2187798913033654
"O=C(c1cc2c([nH]c1=O)CCC2)N1CCC[C@@H]1c1cccs1
",2.9024,0.918734135215,2.9537855627215013
"CC(=O)Nc1cccc(CNc2ccc3cc(C#N)ccc3n2)c1
",3.67698,0.748569800535,2.07824016184955
"Cc1c(Br)c2ccccc2n1CC(=O)NC[C@H]1CN2CCC[C@@H]2CO1
",2.69162,0.8460119396629999,3.249311435019252
"C=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1
",4.0739,0.522307804282,3.5231077035452323
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1
",2.03998,0.767861978724,2.193939212994332
"O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CC[C@@H]2CCCC[C@H]2C1
",3.8658,0.729967918031,2.9915741242462737
"CC(C)(C)c1ccccc1NC(=O)C(=O)NCCNC(=O)c1ccco1
",2.0618,0.565661434797,2.1629641048482764
"COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
",1.6922,0.373324741248,2.0242176098030167
"C[C@H]1C[NH+](C/C=C/c2ccc(C#N)cc2)CCN1CC(F)(F)F
",1.72278,0.921528128038,4.4411081448933665
"CCN(C(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21)c1ccccc1
",5.2633,0.370376562155,2.8271874600456712
"CCC[C@H]([NH3+])c1nccn1C
",0.5032,0.6904536473810001,3.887555714908896
"CCN[C@@H](Cc1ccc(Cl)cc1)[C@](C)(CC)[NH+]1CCCC1
",2.708,0.787905403496,4.2888315898093285
"C[C@@H]1CCC[C@H]([C@@H]2C[NH+]=C(N)N2c2ccc(Cl)cc2)C1
",1.7502,0.878647546574,4.059253921035824
"CCNc1cc2c(nn1)CCN(C(=O)c1ccc3c(c1)OCO3)C2
",1.8356,0.933515616984,2.522341814979029
"N#C[C@H]1CN(Cc2n[nH]c(=O)[nH]2)CCO1
",-1.17762,0.673182012765,3.881880554660663
"CCCCCN(CCO)c1ncnc2ccc(F)cc12
",2.7578,0.7862554512819999,2.3022906941768606
"COc1ccc(CN(C)C(=O)CSCc2ccc(F)cc2)cc1
",3.7261,0.751199904884,1.845628293683891
"O=C(Nc1nc(-c2ccncc2)cs1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1
",4.1019,0.5852294815569999,2.88455853924318
"COc1nc2ccccc2cc1C[NH+](CCS(C)(=O)=O)C1CC1
",0.8353,0.8272787576809999,3.863443565047037
"O=C(Nc1ccc(OC(=O)c2ccncc2)cc1)c1ccccc1
",3.5531,0.5757246142019999,1.6473123644295793
"O=C(Cc1ccc(F)c(Br)c1)OCCCc1cccnc1
",3.7017,0.571536622095,2.0596959281244764
"CCN1C[C@@H](C(=O)CSc2ncn[nH]2)c2ccccc21
",2.0896,0.857185805799,3.2245769564964735
"c1ccc2oc(C[NH2+]C[C@@H]3CN(C4CC4)CCO3)cc2c1
",1.3594,0.912477269582,3.7142660461902377
"Cc1ccc(N2CCC[C@@H]([NH+]3CCC(CN4CCOCC4)CC3)C2=O)cc1
",1.11752,0.871813882079,3.781367104811908
"COc1cccn(CC(=O)N2CCC[C@H]2c2nccs2)c1=O
",1.6771,0.866877322403,2.926470384150072
"CCCN(Cc1ccc(C)cc1)C(=O)CN1CC[NH+](C2CCCC2)CC1
",1.87672,0.8111068960619999,3.298111951002122
"COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3cccc(SC)c3)nc12
",4.1873,0.392151594365,2.308481126286532
"CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)OCc3ccccc3)(C(C)C)C(=O)N12
",2.1893,0.677246896814,4.0712162500493445
"CC(C)N1C(N)=[NH+]C[C@@]1(C)c1ccc(C(C)(C)C)cc1
",1.3186,0.863580303882,3.857400869213553
"Cc1cccc([C@@H]2CCCN2C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",3.57222,0.861289015939,3.498726563049189
"COc1ccc(OC)c(NC(=O)c2cn(C)c3c(OC)cccc3c2=O)c1
",2.8166,0.7442397838629999,2.095677346453406
"CCC(=O)NC(=S)Nc1ccc(C#N)cc1
",1.78128,0.769690238778,1.9733453284951867
"O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccccc1F
",3.9317,0.8798800641590001,2.5542089990438352
"CCc1cccc(C)c1NC(=O)/C=C/c1cccc(C#N)c1
",4.081,0.830488560599,2.111221620214053
"C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCC[C@H](C(F)(F)F)C2)C1=O
",3.1741,0.788804828306,3.3530257316709537
"Cc1c(NC(=O)CCNS(C)(=O)=O)cccc1[N+](=O)[O-]
",0.7810199999999999,0.604066692042,2.037115214839913
"C[C@@H](O)CNC(=O)c1cccc(OCc2ncc(-c3ccccc3)o2)c1
",3.0312,0.6751471643889999,2.515081483459942
"CCCN(CCO)C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1
",3.1803,0.834006230062,2.594402699292557
"CN(C)c1ncccc1C(=O)NC[C@H](C1CC1)[NH+](C)C
",-0.1995,0.781934956509,3.7885393791313096
"CC(C)[C@H](C#N)OC(=O)CSCc1ccc(Cl)cc1
",3.66458,0.7317015252210001,2.9501600026095574
"O=c1c2cc3c(=O)n(O)c(=O)c3cc2c(=O)n1O
",-1.6130000000000002,0.489572532482,2.7541985789807164
"CCCc1nnc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(C(C)C)C3)cc2)s1
",2.9383,0.716930477886,2.7564004710730625
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)cc1C
",0.6926399999999999,0.74437387278,3.2213029083404368
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(OCc2cccnc2)cc1
",3.0241,0.911645466184,2.8854259190035862
"CCN(C[C@H](C)C(=O)OC)C(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",2.79126,0.449751289403,3.0640398451327013
"CC(C)(C)C(=O)N1CCC([NH2+]C[C@@H](O)Cc2ccccc2)CC1
",1.1905,0.8669910499969999,3.549112074662423
"N#Cc1cccc(O[C@H]2CC[C@@H]([NH3+])C2)n1
",0.49508,0.777127700044,4.184284551993574
"Cn1cc(C(=O)NNC(=O)CCSc2ccc(F)cc2)c(C(C)(C)C)n1
",2.8001,0.6157521886890001,2.4754693594528265
"CC(=O)Oc1c(Cl)c(Cl)c2occc2c1Cl
",4.3183,0.4248346681490001,2.7941806757061123
"NC(=O)[C@@H](c1ccccn1)c1ncc(C(F)(F)F)cc1Cl
",2.766,0.941223318384,3.0335539788009207
"O=C([O-])CCN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O
",1.5252,0.557476544261,4.3061767238957085
"C[C@H]1CCN(C(=O)CNC(=O)c2cccc(Br)c2)[C@H](C)C1
",2.8259,0.902410826185,2.7966364452694745
"CCOCC(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1
",2.1826,0.748318662501,2.0009726121635705
"CCCc1c(N)nc([C@]2(C)CCCO2)[nH]c1=O
",1.3302,0.839841400766,3.730897312334383
"CC(=O)Oc1c2c(c[n+](C)c1C)CO[C@@H](C)OC2
",1.13762,0.562350468148,4.125420223755858
"Cc1ccc(Oc2ncnc(Nc3ccc(Cl)cn3)c2N)cc1
",3.95152,0.728430000448,2.213617395351457
"C[C@H]1C[C@@H](NC(=O)[C@@H]2C[C@@H]2c2ccccc2)CC[NH+]1Cc1ccccc1
",2.5423,0.8529927920170001,4.249734257201338
"CC(C)[NH+]1CCCC[C@H]1C(=O)N1CCC[C@H](CN(C)C(=O)OC(C)(C)C)C1
",1.9377,0.8130761664659999,4.370436002517623
"O=C(C1CC1)N1CCCc2cc([C@H](O)C[NH+]3CC=C(c4ccc(F)cc4)CC3)ccc21
",2.9205,0.773131758317,4.026407463378456
"Cc1csc(CNC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)n1
",2.37772,0.9127629974,3.049230274259962
"CN(C)C(=O)C1CCN(C(=O)c2nc[nH]n2)CC1
",-0.2549,0.8118353049879999,2.89030804137653
"C[C@@H](OC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)C(=O)NC1CC1
",2.5540000000000003,0.821890008477,2.892274334277808
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c(F)c1
",2.5481,0.798939089807,2.6676167246784197
"O=C(C1=C([O-])C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H]1c1ccncc1)c1cccs1
",3.9914,0.421477851206,3.3215191430135427
"Cc1nc(CNC(=O)N(CC[NH+](C)C)Cc2ccccc2)no1
",0.23432,0.7851448766850001,3.1361026132105203
"O=C(OC[C@@H]1CCCCO1)c1ccccc1-c1ncc(-c2ccccc2)o1
",4.7345,0.586012190127,2.636802686603533
"O=S(=O)(CC1CCC1)N1CCSC[C@H]1c1ccccc1
",2.9064,0.850622912944,2.9523192711690958
"O=C(CCc1ccco1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1
",5.8547,0.445273751558,2.9928482122208035
"O=C(N[C@H]1CCN(C(=O)c2csc3c2CCCO3)C1)c1cccs1
",2.7791,0.907991782788,3.2380771935906965
"C[C@H](O)CC(C)(C)C[NH2+][C@H](C)c1ccc(S(C)(=O)=O)cc1
",1.5116,0.808917177922,3.984387735358695
"COc1cccc(-c2nc(CSc3nc(C)cc(N)n3)cs2)c1OC
",3.80022,0.503059651945,2.4365701960899693
"COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
",3.5957,0.454360046318,2.5960916129021343
"Cc1ccccc1OC1CCN(C(=O)CCCN2CCCC2=O)CC1
",2.76742,0.792710438144,2.180201236176643
"COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
",4.356,0.575250884322,2.5312142077299478
"Cc1cc(C)cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)c1
",4.43344,0.583412000785,2.086600292685141
"Cc1nn(C)c(Oc2cccc(-n3ccnc3)c2)c1[N+](=O)[O-]
",2.61472,0.543894917156,2.550676210784772
"CCC[NH+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1
",1.95492,0.8469721366240001,3.9596648219151698
"COc1ccc(OC(=O)c2cccc3cn[nH]c23)cc1
",2.7907,0.582123515428,1.9858799863728704
"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccccc1F
",4.147,0.489718176367,2.874589308473947
"C[C@@H](C[C@H]1CCC[NH2+]C1)c1ccccc1
",2.1536,0.779427056734,3.995673737226945
"CN(CCC(=O)N1CCN(c2ccccc2Cl)C(=O)C1)[C@H]1CC[NH+](C)C1
",0.1241,0.811339154714,4.00856682213135
"Cn1c(=O)c2ccccc2n2c(CN3CC(C)(C)Sc4ccccc43)nnc12
",3.4721,0.512296321935,2.792685813893433
"CN1CCc2ccc(NC(=O)[C@@H]3COc4ccc(F)cc4C3)cc2C1=O
",2.6436,0.898880446804,2.7785654086158686
"CC1(C)C(C(=O)OCCNc2cccnn2)C1(C)C
",2.1139,0.653403503202,2.6842453236150146
"CC[C@@H]([NH2+]C)c1nc([C@@H]2C[NH+]3CCN2CC3)no1
",-2.0309,0.6897689408580001,6.519783160955241
"O=C(CC[C@@H]1CCCO1)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
",2.064,0.82511659502,2.5404827142291726
"CC1CCC([NH+](Cc2cn(C)c(=O)n(C)c2=O)C[C@@H]2CCCO2)CC1
",0.2266,0.847209863774,4.387514511942328
"CCCOC[C@@H](O)c1ccncn1
",0.9366,0.6984822454970001,3.0141424051277683
"CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C[C@H]1C(=O)Nc1ccccc1OC
",3.83232,0.693092414698,2.723782982035173
"CCc1ccc2nc(C)cc(C(=O)N[C@@H]3CCC(=O)N(C)C3)c2c1
",2.45622,0.942253914602,2.726969629214773
"O=C(NC[C@H](O)c1ccco1)c1cc(-c2cccnc2)nc2ccccc12
",3.3532,0.559744687878,2.6604490911799683
"COc1ccccc1OCC(=O)NCC1(c2cccs2)CCCCC1
",4.1538,0.776425095323,2.2534088757972963
"C[C@H](c1ccccc1)N1C(=O)[C@@](NC(=O)c2cccs2)(C(F)(F)F)N=C1c1ccccc1
",4.7867,0.572781245837,3.3618496335462367
"COc1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cc1Cl
",2.5382,0.793295991191,2.7805061254579435
"CC[NH+]1CCN(CC(=O)NC[C@H]2CCCO2)CC1
",-1.4980000000000002,0.666586716281,3.993718792769261
"CCOC(=O)NNc1c(Cl)cc(Cl)cc1Cl
",3.7198,0.807786911606,2.2217903358134485
"CC(C)NC(=O)C[C@H](C[NH3+])N(C)Cc1[nH+]ccn1C
",-1.2038,0.6872346733079999,4.859780973719894
"C/[NH+]=C(/NC[C@@H](C)c1ccsc1)NC1CCN(c2cccc(C)[nH+]2)CC1
",0.8887200000000001,0.547168000387,4.4998297911522505
"CC(C)(C)c1cc(NC(=O)C(=O)N2CCCC2)no1
",1.533,0.788635452853,2.4246036772523283
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1
",2.1382,0.6572649817840001,3.1884911308068697
"O=C(NCCn1cc(-c2ccncc2)c(-c2cccs2)n1)C1CCCCC1
",4.3701,0.661511255711,2.409639231068791
"COc1ccc(N2CCN(C(=O)COC(=O)Cc3ccccc3Cl)CC2)cc1
",2.7831,0.691092893409,1.9316575446626647
"O=C(Cn1nc(-c2cccs2)ccc1=O)N1CCOCC1
",0.8306,0.8558185673540001,2.2381730025254853
"C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccccc2S(C)(=O)=O)[C@@H]1C
",1.9695,0.8180444592489999,3.1259568156512207
"C[C@H]1Cc2c(Br)cc(Cl)cc2C1=O
",3.4774,0.681778375916,3.103593370378736
"NC(=O)[C@@H]1CCN(C(=O)[C@H]2CCOC2)c2ccccc21
",1.0287,0.887173127848,3.1799816622502415
"C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@](CC)(c2ccc(Cl)cc2)C1=O
",2.9217,0.581247755714,2.951736955987416
"Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)[C@H](O)c2ccc(F)cc2)cc1
",3.68361,0.5011192006090001,3.0527422143809275
"O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(F)cc1Cl
",4.475,0.829483774737,2.1920065596461282
"CCOc1c(Cl)cc(C(=O)Nc2c(C)cccc2C)cc1Cl
",5.26124,0.795880797575,1.8855672033406008
"Cc1ncccc1Oc1c(C[NH2+]C2CC2)c(C)nn1C
",1.45004,0.905826503358,3.4766174437430863
"Cc1ccc(C)n1NCc1ccnc2ccccc12
",3.39684,0.757568646335,2.3646095029650773
"C[C@@H]1C[C@@H](NC(c2cccs2)c2cccs2)C[NH+]1C1CC1
",2.6967,0.862329089076,4.6215604810602935
"CC[NH+]1CCN(C(=O)NCc2cccnc2-n2cncn2)CC1
",-0.9077,0.802604507957,3.5599191070725698
"C[C@H]1CCCC[C@H]1OCC(=O)Nc1cc(Cl)ccc1N1CCOCC1
",3.7104,0.8384174800990001,2.913515281173097
"CC[C@@H]([NH2+]CCOc1ccc(Cl)cn1)c1c(C)nn(C)c1C
",2.17884,0.797057307625,3.8884935151174647
"CN(C[C@H]1COCCO1)c1cc[nH+]c(C(=O)NCc2ccco2)c1
",0.8753,0.862480592867,3.9341510397445423
"Cc1cn2c(CN(C)C(=O)[C@H](C)Cc3ccccc3)c(C)nc2s1
",3.84984,0.684413308464,3.008769858835897
"O=C1C[C@@H](Sc2ccc3ccccc3c2)C(=O)N1c1ccccc1
",4.2639999999999985,0.644714060545,2.4837347760082786
"Cc1nccnc1C[NH+]1C[C@@H](C)[C@](O)(C(C)C)C1
",0.20672,0.826031027342,5.064459872383221
"COc1ccc(-c2nc(SCC(=O)[O-])[nH]c2C)cc1
",1.2357200000000002,0.841690611135,2.600408885469365
"NC(=O)[C@@H]1CCCCN1C(=O)c1cccc(OCC(F)F)n1
",1.2055,0.8957784551019999,2.9282945239447034
"Cc1cc(N2C[C@@H](C(=O)OC[C@@H]3CCCCO3)CC2=O)ccc1Br
",3.2227200000000003,0.7225076021019999,3.0362583874480125
"C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1
",3.27212,0.412239511725,3.293506351776834
"C[C@@H]1OCC[C@@H]1C(=O)N1CCc2ccc(F)cc2C1
",2.1354,0.779424491746,3.2003476039055894
"CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(C)c3ccccc23)C1=O
",3.47462,0.59385662367,2.9138157673169296
"C[C@H](NC(=O)c1ccc(CCC(C)(C)O)cc1)C1=CCCCC1
",4.0088,0.7516625582340001,2.8191536612008843
"CCn1ccnc(Nc2cccc(CC[NH+](C)C3CC3)c2)c1=O
",1.2264,0.817881313416,3.7489429622363883
"Cc1ccccc1OC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1cccnc1
",2.5150200000000003,0.644552653367,3.060195474775023
"CCCN(CC1CC1)C(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",3.2676,0.768125715396,3.012112122203497
"Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3C)CC2)c(C)o1
",3.33386,0.87807672751,2.1294391048482773
"C[NH2+][C@@H](C[C@@H](C)CC(C)(C)C)c1ccc(F)c(C)c1
",3.83082,0.8078954841500001,3.9867903731363583
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)C1
",2.0782,0.761522775282,3.936674776065247
"O=S1(=O)N=C(NC[C@H]2CC3c4ccccc4C2c2ccccc23)c2ccccc21
",4.0224,0.681478531859,3.7564077387945063
"COC[C@@H]1CCCCN1C(=O)[C@H]1C=C(COc2ccc(F)cc2F)N=N1
",3.0894,0.768607687202,3.739534386850968
"COCCCn1ccc(NC(=O)[C@H]2COc3ccc(F)cc3C2)n1
",2.2485,0.825553326979,2.8532569451434906
"C/[NH+]=C(/NCC[NH+]1CCc2cc(OC)c(OC)cc2C1)N1CCC[C@@H](C)C1
",-0.9673,0.480245362112,4.717390556285027
"Cc1cc(O)c(C(C)C)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",3.89272,0.45654963353,2.318105743644264
"COc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCCSCC1
",0.8942,0.8619155186059999,4.158525357736317
"O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",3.0159,0.657225174951,2.457287969389773
"O=C([C@@H]1CC=CCC1)N1CCC[C@@H]1Cc1ccccc1
",3.5764,0.749275555611,2.8781444427346994
"CNC(=O)CC1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1
",0.72,0.820027452393,2.0130592745782536
"Cc1cc(C)cc(CSCc2nc3ccc(N)cc3[nH]2)c1
",4.19534,0.6817563193260001,2.341848235816784
"Cc1ccc(-n2ccnc2)c(C(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c1
",2.12112,0.853406816348,3.0198338400449414
"COc1ccc(OC)c(NC(=O)COc2ccc3c(c2)c2ccnc4c5ccccc5c(=O)n3c24)c1
",4.6266,0.335022535485,2.4154827011792794
"CC(=O)N(C)Cc1nc(-c2cccc(OCc3cccnc3)c2)no1
",2.6889,0.684280933823,2.234928159253567
"N#Cc1ccc(NC(=O)NCc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
",4.127680000000002,0.5117262669179999,2.2072521795913382
"Cc1ccc(CC(=O)N[C@H](C)C(C)(C)C[NH+](C)C)cc1O
",0.91852,0.741306423794,3.8003617962466336
"CCc1ncc(C[NH+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cn1
",2.8024,0.6127969518509999,3.9803231585734933
"Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C
",3.22474,0.7020438193899999,2.059911907899286
"O=c1c2cn[nH]c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1
",4.3281,0.202469334007,2.57165914126818
"Cc1ccc(C[NH+](C)CC(=O)N(C)C2CCC(C)CC2)o1
",1.63982,0.903638702844,3.864065258990785
"COC(=O)c1sccc1C[NH2+][C@@H](C)c1ccc(Cl)cc1
",3.0127,0.853537806112,3.5387194157613457
"COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1
",4.2797,0.591167360509,2.0194481503852497
"CCN(CC)c1ccc(C(=O)N2C[C@@H](c3ccc(OC)cc3)C[C@@H]2C)cn1
",3.9546,0.748838027833,3.0733294805186877
"COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(C)c2)c1
",3.65076,0.8564844732179999,1.6071048956482947
"Cc1nc2ccc(NC(=O)CN3C(=O)NC(=O)C3(C)C)cc2o1
",1.40512,0.841690824336,2.555757355391416
"CC1=C(C(=O)OCC(F)(F)C(F)(F)F)[C@H](c2ccc(Cl)cc2)NC(=O)N1
",3.7087,0.583172098661,3.0110168413194742
"Cc1ccc(CNc2ccc3c(c2)[nH+]c(C(C)(C)C)n3C)nc1
",3.60542,0.782759139174,3.3332111672046043
"C[C@@H]1C[NH+](CCC(C)(C)C#N)C[C@H]1C
",1.0969799999999998,0.7268335351890001,5.3152759196698804
"C=CCc1cc([C@H]([NH3+])C(=O)[O-])cc(OC)c1OCC
",-0.1447,0.7169365600159999,3.7645556343533775
"CCn1c([O-])c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)c(C#N)c1=O
",3.8744,0.598279902047,3.1401395993537715
"C[NH+](C)C1CCN(CCNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)CC1
",1.4594,0.741292637949,4.079453616301933
"O=C1CN(c2ccccc2)C(=O)N1[C@H]1CCOC1
",1.2441,0.746444288981,2.8024436448402668
"Cc1ccc(CSCCNS(=O)(=O)N2CCCCC2)cc1
",2.54852,0.781192995177,2.1538566973552467
"O=Cc1cn(C[C@H]2COc3ccccc32)nn1
",1.2668,0.752161724319,3.1926730373753003
"CC(=O)Nc1ccc(Cl)c(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
",3.8954,0.499323138004,2.1070662962342386
"Cc1ncsc1C(=O)Nc1ccccc1C(F)(F)F
",3.72262,0.8878637982619999,2.12248592577304
"CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@@H]2C)ccc1F
",1.9944,0.872840575604,2.8716790467455464
"CCOc1ccc(CNC(=O)c2cc(=O)oc3cc(OC)ccc23)cc1
",3.1303,0.6798937989139999,1.9397276183617882
"O=C(C[C@@H]1CCCc2ccccc21)Nc1ccc2c(c1)COC2
",4.1655,0.888230500262,2.6978138846171738
"Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCC1(O)CCOCC1
",2.17182,0.769144761664,2.8359076291648435
"CCCOc1ccc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)cc1
",3.5822,0.5915697286399999,2.433377667601313
"O=C(Nc1ccccc1OC[C@@H]1CCCO1)C1CC[NH2+]CC1
",1.1563,0.868583998035,3.443026428106116
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",1.8579,0.8157940693060001,2.9715401429882693
"C[C@@H](OC(=O)Cn1nc2ccccn2c1=O)c1nccs1
",1.2569,0.68593675645,3.1075566913515287
"CCCC[C@@H](C)NC(=O)c1ccc(C)cc1NN
",2.58912,0.534619240443,2.458399815592591
"C[NH+](C)[C@@H]1CCC[C@H]([NH2+][C@@H](c2ccccn2)C2CCCC2)C1
",1.332,0.854775444413,5.0574321432562455
"CC(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
",3.7738,0.678624765053,2.14630684729104
"Nc1nc(NCCCc2nc3c(s2)CCCC3)cc(-n2cccn2)n1
",2.6245,0.658104577991,2.8037148536402596
"C=CCOc1ccc(/C=C/C(=O)N2C[C@H](C)OCC2(C)C)cc1OC
",3.2991,0.5760728369120001,3.2042379191361348
"CCC(=O)OC[C@@]12CO[C@@H](C)[C@@H](C1)C(C)=C[C@@H]2C
",2.947,0.5667374806759999,5.193148064119248
"C[C@@H]1C[C@](O)(Cc2cnn(C)c2)CS1
",1.2191,0.810400902924,4.07539995613238
"COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)c1
",3.79292,0.596776818831,2.118003383059687
"Cc1ccnc(NNC(=O)Nc2ccc(C(N)=O)c(Cl)c2)c1
",2.2909200000000003,0.6492048119789999,2.245256270175407
"O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)n1ncnc1N2
",4.5936,0.649945951914,3.724569592633293
"Cc1nn(C)cc1C[NH+]1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1
",0.73442,0.640914338916,4.097131291791837
"CS[C@H]1CC[C@@H](NC(=O)NCc2cccnc2OCc2ccccc2)C1
",3.7439,0.755643049393,3.070645356322464
"CCN(CC(C)(C)O)c1cccc([N+](=O)[O-])c1C
",2.50042,0.644782491765,2.5236923490688383
"COc1nc2c(c(C)nn2-c2ccc(C)cc2)c(C)c1CCC(=O)N1CCC(C)CC1
",4.54546,0.581043514535,2.4931005205785244
"O=C1[NH+]=c2ccc(C(=O)NCc3cccc(Cl)c3)cc2=[NH+]C1=O
",-3.2628,0.531195581587,3.5643961043347803
"Cn1cc[nH+]c1Cn1cnc2scc(-c3ccccc3Cl)c2c1=O
",2.9793,0.560090800784,3.3385652454615897
"Cc1nc(-c2ccc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCO5)CC3)[nH+]c2)no1
",1.94982,0.598874429257,3.266491023974334
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)N2CCO[C@H](c3ccccc3F)C2)C1
",2.3892,0.720792230337,3.304133258069053
"C[C@@H](Sc1nnc(N)s1)C(=O)N(C)Cc1c(F)cccc1Cl
",3.052,0.8199766836419999,2.9060610434907304
"Cc1ccncc1NC(=O)N1CCC[C@@H](NC(=O)C(C)C)C1
",2.15852,0.901400651947,2.654324536555043
"CNC(=O)[C@@H]1CCCN(C(=O)N[C@H]2C[C@@H]2C2CCCCC2)C1
",2.1228,0.8419803915590001,3.3645251034210792
"COc1cc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)cc(OC)c1OC
",4.7644,0.370553079505,2.4565011820594567
"Cc1ccc(N(CC(=O)N2CCCC[C@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1
",2.94166,0.741329465636,2.872766629246815
"C[C@@H](CCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
",3.919,0.710753828682,2.2726067165676533
"CC[C@]1(C)C[C@@H]([C@H](Br)C(C)C)CCO1
",4.0012,0.674456796039,4.136067600711728
"CC(C)C[NH+]1CCN(C(=O)Nc2cccc(SC(F)F)c2)CC1
",2.3897,0.80537611381,3.5503989075892184
"O=S(=O)(NCC#CCOc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1
",3.3443,0.6020395019479999,2.428239059551119
"C=CCOC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
",0.2598,0.74988828088,2.843953881526657
"O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccn1
",2.8056,0.529213279283,2.446809954301216
"CO[C@@]1(C)C[C@H]([NH2+]Cc2ccc(C(N)=O)o2)C1(C)C
",0.6455,0.8362024459180001,4.629094662729117
"CC[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(OC(F)F)cc1
",3.3202,0.836497340668,3.8851298403878936
"C[C@H]1CN(c2ccc(CNC(=O)N3CC[C@H](C)[C@@H](O)C3)c[nH+]2)C[C@@H](C)O1
",1.0266,0.8522623745360001,4.497483215172332
"COC(=O)[C@H](CNC(=O)c1ccc(Cl)cn1)Oc1ccc(F)cc1
",2.2245,0.808665743078,2.6203480448290097
"O=S(=O)(/N=C1/CCCN1)c1cccc(/N=C/c2cc(Cl)ccc2O)c1
",3.2668,0.786543627937,3.082048635959957
"O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCc2ccccc2C1
",4.1293,0.5095973004550001,2.363405911130428
"c1ccc2c(c1)OCC[NH2+]CCOc1ccccc1OCCOCCO2
",1.4956,0.7788692422600001,3.303931544496612
"CC[C@@H](c1ccccc1)[C@H]1CCC[NH+]1Cc1ccn[nH]1
",2.1508,0.8602792866310001,4.582521154961577
"O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
",2.8059,0.6755901146459999,2.0476273990420246
"C[C@H]([NH2+][C@@H](CO)c1ccccc1F)C1CC[NH+](C)CC1
",-0.2643,0.7074239077240001,5.173047972256025
"CCCNC(=O)c1cccc(NC(=O)N2CCC[C@H]2Cc2ccccc2)c1
",4.0654,0.7808611633499999,2.3672130564260208
"CCN(CC(C)(C)O)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C
",-0.0466,0.756247470817,3.628351359779392
"O=C(NCC(F)(F)F)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.3776,0.858639133137,2.3179602662769785
"CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(O)cc1
",1.9614,0.700586673907,3.386704477715345
"Cc1cccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc32)c1C
",3.6002400000000003,0.500353535642,2.238501506887077
"CC(=O)Nc1ccc(NCc2ccccc2F)c(C(F)(F)F)c1
",4.415,0.7820467825499999,1.9605155971496584
"CC[C@]1(C(=O)N2CCC(C)(C)C2)CC[NH2+]C1
",0.6084,0.747990618799,4.41815189591804
"CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)cn1
",0.9401,0.8068997674799999,2.6640827883984297
"CCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
",1.8313,0.7862712788259999,2.295399443619397
"C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)Cc2csc(-c3nc[nH]n3)n2)C1
",3.2275,0.644208766187,3.5159118702212293
"CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
",3.2315,0.61214872342,2.1240721989956715
"O=C(Nc1ccc(-c2nnn[n-]2)cc1)c1c[nH]c2cccc(F)c12
",2.3685,0.603957401622,3.139904012781227
"CCN(C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1)c1ccc(F)cc1
",1.0353,0.8986804669149999,4.088923614428452
"CC1(C)CC(NC(=O)C(=O)Nc2ccc(-c3ccccc3)cc2)CC(C)(C)[NH2+]1
",2.6913,0.7133339705859999,2.8519146452543787
"COc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1OCc1c(C)noc1C
",4.25814,0.571884239832,2.2084038387611087
"Cc1ccccc1-c1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)n1C
",3.71212,0.6279211931409999,2.6086208638603634
"O=C(NCc1csc2ccccc12)Nc1cccnc1
",3.618,0.751330111343,2.0230070600589745
"Cc1nc(CNC(=O)C[C@@H]2CCc3ccccc32)nc2c1CCCC2
",3.40012,0.912983460643,2.9228076263794573
"O=C(NNc1cnccn1)c1ccc(OC2CCC2)cc1Cl
",2.8182,0.823527764982,2.392233247296648
"COc1ccc(/C(C)=C/C(=O)OC[C@H]2CC(=O)N(C3CC3)C2)cc1
",2.6526,0.592473589246,2.8830695144042107
"CNC(=O)NC(=O)C[NH+]1CCCN(CC(F)(F)F)CC1
",-1.4051,0.6345830660239999,4.2953265586184886
"COc1ccccc1[C@H](NC(=O)/C=C/c1ccc(C)cc1C)c1noc(C)n1
",3.92246,0.636896530083,2.9991818911419053
"Cc1nc(C[C@@H]2CCC[C@H]2Cl)sc1C
",3.70994,0.6852514920209999,3.5227857549489485
"Cc1ccccc1OCCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
",3.13932,0.337860331524,2.624197597830543
"CN1C[C@H](NC(=O)c2cccc(N3CCCNC3=O)c2)CCC1=O
",0.9569,0.878485319277,2.8194397210632225
"O=C(NNC(=O)[C@@H]1C=C(c2ccccc2)N=N1)c1ccc2c(c1)OCCO2
",2.0943,0.817798867014,3.1683330249677013
"Cc1cc(NC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)ccc1N(C)C
",4.30362,0.823688254207,3.0646499259095514
"C[C@@H]1CCC[C@@H](NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)[C@@H]1C
",4.2375,0.457895408101,3.2822197955977765
"C[C@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCCCC2)cc1
",4.4739,0.743035301567,2.287593506253007
"COc1cc2c(cc1OC)CN(c1ncnc3scc(-c4ccc(Cl)cc4)c13)CC2
",5.5916,0.405641079038,2.3952040062129925
"CC(C)Cc1nnc2sc([C@H](C)c3ccccc3)nn12
",3.5361,0.719270338032,2.9550690687399466
"CCOC(=O)c1ccn(CC)c(=O)c1C(=O)OCC
",1.2216,0.758819318241,2.237571115470219
"COc1ccc(/C=C(/CC(=O)Nc2ccc3c(c2)OCO3)c2nc3ccccc3s2)cc1OC
",5.6116,0.365912017844,2.486574099416023
"O=C(Oc1ccccc1)N1CCC(c2cccs2)CC1
",4.1265,0.799340104524,2.0037820274644496
"CCN1N[C@@H](C)C([C@@H]2C=NC([C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)=N2)=C1C
",2.69762,0.851924043442,4.3630415346026465
"C[C@@H](CC(=O)[O-])NC(=O)CCCN1C(=O)CN(C)C1=O
",-1.6947,0.594848333465,3.3199767763253094
"CC[C@@H]1CN(C(=O)[C@@H](C[NH3+])CC(C)C)CCO1
",0.528,0.780594515355,3.8140321318537342
"O=C(Nc1nc2ccc(F)cn2n1)c1ccccc1Oc1cccnc1
",3.3080000000000003,0.600491012468,2.3717604611235803
"O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@H]1CC=CCC1
",2.27,0.685610625414,3.1251632058841423
"CN(C)C(=O)CN(C)C(=O)c1cccnc1Nc1ccccc1F
",2.1245,0.915391052246,2.170041894899109
"C[C@@H](CCO)S[C@H]1CCC[C@@H]1C#N
",2.18278,0.756784060881,4.025892045693697
"COc1ccccc1CN(C(=O)Nc1ccc(SC)cc1)C1CC1
",4.6136,0.74485558192,2.0123730754832305
"Nn1c(N/N=C/c2ccccc2)nnc1SCC(=O)Nc1ccccn1
",1.5637,0.252485743138,2.3710080319737834
"Cc1ccc(-n2c(=O)[nH]c(=O)c3sc(NC(=O)Nc4ccccc4)nc32)cc1C
",3.3963400000000004,0.473946711915,2.369236216080326
"Cc1noc([C@H](OC(=O)COc2ccc(F)cc2F)c2ccccc2)n1
",3.36782,0.615701928208,2.7892363025867617
"[NH3+]CC1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1
",0.9878,0.886108852162,2.5946823252371445
"C[C@@H](c1ccco1)N(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
",0.0587,0.813032225544,3.0970826615278657
"O=C(Nc1cccc(Cl)c1)c1cccc(OC(F)F)c1
",4.1937,0.882320283279,1.7023168942925349
"CCCN1C(=O)CCc2cc(NC(=O)CSc3ccccc3)ccc21
",4.1066,0.764569490153,2.045828159253567
"CC1(CNC(=O)c2ccc(Br)nc2)CCCC1
",3.1542,0.858759630608,2.4293713895328644
"CCn1c(=O)c(C(=O)Nc2ccc(C)cc2Cl)nc2ccccc21
",3.63052,0.7702817754699999,2.0033322299372056
"CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)c(F)c1
",4.1176,0.528582851158,2.639080866827001
"O=C1CCCN1Cc1ccc([N+](=O)[O-])c(F)c1
",1.8563,0.599867806081,2.109173619483764
"O=C1NOC[C@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
",-1.9111,0.649473729517,4.182890798599862
"Cc1cc(C(=O)Nc2ccn(C)n2)sc1/C=C/C(=O)[O-]
",0.80542,0.85761590426,3.1961955156711577
"CC[C@@H](C)[C@@H](C(=O)[O-])S(=O)(=O)c1ccc(OC)cc1
",0.6335,0.779346452506,3.2817636039055875
"Cc1cc(C)cc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1
",3.99804,0.761559308347,1.9516041086381684
"CCn1cc(C[NH+]2CC[C@@]3(CCCN(CC4CCCCC4)C3=O)C2)cn1
",1.8807,0.877756326931,4.739807941411864
"C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1nc2ccccc2s1
",5.3776,0.333932724984,2.8014010130784825
"CC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1
",5.5379,0.376257191322,2.7533894286999097
"C=CCOc1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1
",3.6305,0.798368526044,2.0147416207920266
"O=C(C[C@H](O)c1ccccc1)NC[C@@H](O)c1ccc(Cl)c(F)c1
",2.7524,0.7547360292440001,2.8003930006625968
"C[C@@H]1CCCC[C@@H]1Nc1nnc(S(=O)(=O)CC(=O)NCC2CC2)s1
",1.8286,0.7622692812019999,3.3990250349795854
"O=C(Nc1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl
",4.3517,0.80058685582,2.7527768310088074
"Cc1cc(Sc2cc3ccccc3[nH]2)ncc1N
",3.60472,0.716658557876,2.70817903545937
"Cc1cn(CC(=O)N2CCc3nn(C)c(=O)cc3C2)c2ccccc12
",1.62832,0.7206689132790001,2.523091106165808
"COCCNC(=S)Nc1cccnc1
",1.0144,0.582824273244,1.978321354922908
"CCc1noc(CCC/C([O-])=N/S(=O)(=O)c2ccccc2)n1
",1.1024,0.564982254424,2.8534915954001563
"Cc1cccc(NC(=O)OC[C@H]2CCC[C@@H]2C[NH3+])c1
",2.20172,0.876763670952,3.386496321854306
"COc1cc(Cl)ccc1C[NH2+][C@@H](C)c1nc2ccccc2n1C
",3.0599,0.7719228535070001,3.3561723113488138
"COc1ccc2nc(SCc3cccc4cccnc34)[nH]c2c1
",4.412,0.54142508382,2.1584178272724746
"Nc1ncnc2c1ncn2C(=O)N(c1ccccc1)c1ccccc1
",3.2149,0.599978538948,2.4521486018246943
"CC(C)[C@H](CNC(=O)[C@H]1CCC(=O)N1)N1CCOCC1
",-0.262,0.7539775288959999,3.2072402799483326
"Cc1ccnc(NNC(=O)c2sccc2-c2ccccc2)c1
",3.87542,0.6960121034829999,2.2007058091098344
"CC(C)[C@@H](CNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-]
",-0.5907,0.7403471252699999,4.977201026966392
"O=c1c(Cl)coc2cc(OCc3cc(Br)cc4c3OCOC4)ccc12
",4.6544,0.586219675007,2.725785851561259
"COCC[C@H](C)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1
",1.7701,0.873604709593,2.449898938567749
"Cc1cccc(CSCc2cccc(Cl)n2)c1
",4.47682,0.722023110706,2.1189953102549985
"CNC(=O)CN(C)C(=O)c1cc(OCC(F)(F)F)c2ccccc2n1
",1.9939,0.8951190045720001,2.3634718244119366
"CC(C)=CC(=O)NCCC(=O)N1CCCC1
",1.0813,0.736118558081,2.121146727096584
"CCCn1c([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
",3.6955,0.689663532764,2.748146072679482
"C[C@H]1CCN1c1ccc(N)cc1Cl
",2.5208,0.69885342885,2.6653582055435687
"CN(C)C(=O)c1ccc(OC(=O)c2ccc(-n3cccc3)nc2)cc1
",2.7933,0.539808949074,2.1673385601203035
"CC[C@@](C)(NC(=O)Nc1ccccc1C#N)C(=O)[O-]
",0.59838,0.8418508040189999,3.1131375348058663
"CCN(C(=O)c1cc(C)n(-c2ccc(Br)cc2)n1)C1CC1
",3.56772,0.8267477680609999,2.236019217249145
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)nc(C)n2C
",2.69132,0.920767670583,3.565536305185796
"CCC[NH+]1CCC(CNC(=O)N2CC[C@@H](C)C[C@H]2C)CC1
",1.5213,0.818449965343,4.506873310800202
"O=C(COc1ccccc1F)NCC1CCN(c2ncccn2)CC1
",2.0273,0.872622837218,2.112257769369478
"CCc1ccc([C@@H](CO)NC(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)cc1
",3.01914,0.8707730334200001,2.999496929524746
"O=C(CSCc1nc(Cc2ccccc2)no1)NC1CCOCC1
",2.1888,0.8297176640039999,2.334236270945599
"COC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]3CCC[C@@H]32)c1
",1.56752,0.831007779867,4.154136457140952
"O=C(CCc1ncc(-c2ccccc2F)o1)NNc1cccc(Cl)c1
",4.21,0.621177248005,2.2281704669458726
"O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccccc1Br
",4.4207,0.464195033194,2.2220375634243883
"CCc1ccc([C@@H](CNC(=O)Cc2nn(C)c(=O)c3ccccc23)[NH+](C)C)cc1
",1.0404,0.63897722594,3.4109218385944304
"COc1cc2c(cc1OC)C[NH+](CC(=O)NC(=O)NC(C)(C)C)CC2
",0.2691,0.745449401845,3.8263798727068608
"C[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1nccs1
",2.8632,0.908086970607,3.1240312809431217
"FC(F)Oc1cccc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)c1
",2.0309,0.826868484358,3.999413896887399
"O=C(CCc1nncn1-c1ccccc1)NCc1cc(F)ccc1F
",2.7945,0.744677452667,2.20179931309972
"O=S(=O)(NNc1ccc(Br)cc1)c1ccccc1
",2.7545,0.8445987647290001,1.838011806082413
"Cc1ccc(Sc2nccnc2N2CCC(C(=O)N3CCOCC3)CC2)cc1
",3.01142,0.7807558679979999,2.3950081075144443
"COc1cccc(/C=C(/CC(=O)[O-])c2nc3ccccc3o2)c1
",2.517,0.722645053883,2.6750971156311767
"Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCCC1
",3.18322,0.803912026713,2.3083215892557596
"Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1
",-1.3266,0.528736502668,3.6788888083881615
"Cc1cc(C)n(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c(=O)c1C#N
",2.78062,0.4872801914810001,2.6518442394750754
"CCS(=O)(=O)CCNC(=O)C1(c2cccc(C)c2)CCCC1
",2.35772,0.874687400416,2.3893516043494305
"N#Cc1ccc(CNC(=O)[C@H](O)c2ccccc2)cc1
",1.90808,0.89275821456,2.271144372383672
"O=S1(=O)C[C@@H]2SC(=S)[C@@H](Nc3ccccc3)[C@@H]2C1
",1.9545,0.850631508426,3.8463844637582336
"CC1(C)CN(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)CCO1
",3.3459,0.7609819060870001,2.361091642311393
"CC1(C)CC[C@H](C[NH+]2CCCC2)[C@H]1O
",0.4622,0.67567051848,5.394139601102794
"C[C@@H]1CN(C(=O)CSc2ccc(C#N)cc2)CCO1
",1.89768,0.796083829915,2.651872527264389
"COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccc(NC(C)=O)cc2)c1
",3.4047,0.7580139334029999,2.451518836718257
"Cn1nc(-c2ccccc2)c([C@H](O)c2ccccc2)c1Cl
",3.8222,0.773304763111,2.5546243836592204
"Cc1cc(C)c(C(=O)N2CCC[C@@H](CNC(=O)c3ccccc3)C2)c(C)c1
",3.89406,0.865292492484,2.429752312109608
"COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)c1
",4.3563,0.507050096087,2.0806840584818254
"O=C([O-])c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
",-0.7738,0.716310078636,3.9500813132661
"O=C(/C=C/c1cnn(-c2ccccc2)c1)NC1CCCCC1
",3.3344,0.863405065055,2.1410779133997746
"COC(=O)N1CCC[C@@H](C(=O)Nc2cc(F)c(F)cc2Cl)C1
",3.0351,0.837427845895,2.539717197336884
"COc1cccc2c1OCC[C@@H]2[NH2+][C@@H]1CCc2ccc(F)cc21
",2.9088,0.937274886883,3.9457354482802782
"O=C(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
",4.1807,0.464753291558,2.0076315269788
"CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccccc2Cl)c1=O
",4.2748,0.665605849441,2.5314988735487294
"CC(C)(C)[C@H](NC(=O)N[C@H](CCO)c1ccccc1)c1cccs1
",4.2582,0.702093755011,3.0708339902034654
"CC[C@H](C)[C@H]1C[NH2+][C@H](C)CN1C[C@@H]1CSc2ccccc21
",2.5581,0.920324009511,4.762255164897426
"Cc1nn(C)c2c1nc(CCl)n2[C@@H](C)CCCC(C)C
",4.20432,0.719170096709,3.374485532977463
"CCNC(=O)C[NH+]1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)CC1
",0.3606,0.778816024436,3.9324586877665055
"O=C1NCCN1[C@H]1CCC[NH+](Cc2csc(Br)c2)C1
",1.0831,0.856653651109,4.752946904604888
"Cc1[nH]c2c(c1C(=O)N1CCCC1)CN(C(=O)Cc1ccc(F)cc1)CC2
",2.82562,0.898404434023,2.3823421456542047
"C[C@H]1CN(C(=O)C(=O)Nc2ccc(CC[NH+](C)C)cc2)C[C@@H](C)O1
",-0.0521,0.781667127146,3.7640384573780814
"CSc1ccc(S(C)(=O)=O)cc1
",1.812,0.690653636639,1.7679939652539929
"C[C@H](NC(=O)c1csc(C#CCCO)c1)c1ccsc1
",3.0345,0.843615515661,3.247606720561808
"CC[C@@](C)(NC(=O)N(C)CCO)C(=O)[O-]
",-1.4613,0.622702994647,3.598584772719227
"CN(C)C(=O)c1ccc(N(C)CC(C)(C)O)nc1
",0.9905,0.879088339119,2.5022337565974797
"O=C(NCC1([NH+]2CCSCC2)CCCC1)N1CCC[C@@H](CO)C1
",0.3448,0.7063561048829999,4.386402430575167
"C[C@@H](OC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1
",1.8755,0.7187044846840001,2.59837995825255
"COC(=O)C1(NC(=O)C=C2CCCCC2)CCSCC1
",2.4319,0.6418360281000001,3.0237287508570243
"CC1CCC(NC(=O)CN2CCN([C@@H](C)C(=O)N(C)CCC#N)CC2)CC1
",1.05948,0.7273176224950001,2.880740417372765
"O=C([O-])/C=C/c1cc(F)cc(COCc2ccco2)c1
",1.8986,0.759909362684,2.789592718468361
"C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(OC(F)F)cc2OC(F)F)CC1
",3.4765,0.602058902114,2.8663017978301446
"COc1cccc(NC(=O)C[NH+]2CCc3nn(C)c(=O)cc3C2)c1
",-0.6314,0.816112415291,3.8507643816967083
"C[C@@H](OC(=O)Nc1ccccc1)C(=O)OC1CCCCC1
",3.4995,0.842876550418,2.4518743836592205
"CN(C)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1
",1.9157,0.657675978148,2.402173984804639
"C[C@H](Oc1ccc(F)cc1Cl)C(=O)[C@H](C#N)c1ccc(F)cn1
",3.65698,0.813344052588,3.2953318399483127
"O=C1CCc2ccccc2[C@H]1/C=N\c1ccccc1
",3.688,0.725806137379,2.8873547616966238
"CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cc(=O)c2ccccc2o1
",3.6666,0.67871553788,2.1701949267660847
"CN(C)C(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)CC1
",4.032,0.6869766441230001,2.713304295070788
"COc1cc(-c2nnc(CN3CCCc4ccccc43)o2)cc(OC)c1OC
",3.7152,0.626302210255,2.279898142953261
"CC[NH+](C(C)C)[C@@H](C[NH3+])c1cccc(OC)c1
",0.2914,0.752018316386,4.5337010281748045
"CCc1nn(C)cc1NC(=O)N1CCC[C@H]1CCc1ccccc1
",3.6116,0.889074560925,2.8381465772505132
"Cc1cccc(C[C@H](O)Cc2cccc(O)c2)c1
",2.84672,0.858933580377,2.2927908951013194
"CNC(=O)[C@H](C)Sc1nnnn1-c1ccc(C)cc1
",1.1973200000000002,0.860486027537,2.5197900405686937
"CC(C)[C@H](Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O
",2.4673,0.659928446934,3.4250396502783653
"CCSCCC(=O)NCc1ccccc1CO
",1.9383,0.734316034753,2.064505043379018
"O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N[C@H]1CC=CCC1
",3.5154,0.7334930209370001,3.5851480361312524
"CCCCC[C@H](/C=C/C=O)OO
",2.18,0.211015896726,3.4762684085509727
"COc1ccc2c(CC(=O)Oc3ccccc3C(F)(F)F)coc2c1
",4.6083,0.48679509443,2.2407239834293904
"CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N(C)CCc3ccccn3)nc(C)c2c1
",3.40182,0.572871773729,2.9641690908571072
"Cc1cc(C)nc(Nc2ccc([C@@H]3CCCC[NH2+]3)cn2)n1
",2.02044,0.909072766225,3.827964093621389
"O=C(OC[C@H]1CC1(Cl)Cl)c1cnc2ccccn2c1=O
",2.0451,0.645568458481,3.0578611040730337
"CCOc1ccccc1NC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
",3.5199,0.660157428352,2.3165067929191854
"C[C@@H](NCCc1nc[nH]n1)c1cccc(S(=O)(=O)N(C)C)c1
",0.9483,0.8030192931669999,3.2810082692158247
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H]1CCS(=O)(=O)C1
",1.4580000000000002,0.714607059263,2.649710107160565
"O=C(CCN1C(=O)CSc2ccccc21)NC[C@H]1COc2ccccc2O1
",2.4716,0.8572070505580001,2.8036165692714987
"CCS[C@H]1CC[C@H](NC(=O)c2ccc(N3CCC(O)CC3)cc2)C1
",3.0517,0.8487959253399999,3.0798060463108885
"C[C@@H]1CN(C(=O)Cc2cn3ccsc3n2)C[C@@H](c2ccccc2)O1
",2.9269,0.729316634551,3.2466338819535068
"C/[NH+]=C(/NCCc1c[nH]c2ccccc12)NC(C)C
",0.3644,0.4839603348480001,2.978584840960414
"CC(C)[C@H]([NH2+]CC1(O)CCOCC1)c1cccnc1
",0.8836,0.843560594356,3.9834443221361835
"O=C(Cc1cccnc1)NNC(=O)NCc1cn(-c2ccccc2)nn1
",0.7354,0.596674588315,2.302611675698479
"Nc1cccc2oc(NC[C@@H]3CCS(=O)(=O)C3)nc12
",1.2566,0.8313678935459999,3.2574135529054136
"COc1ccc(Cl)cc1NC(=O)N1CCc2c(c(CN(C(C)=O)c3ccccc3)nn2C)C1
",4.2254,0.584396330457,2.5613849659936534
"COC(=O)[C@@]1(F)CCN(S(=O)(=O)Cc2ccccc2)C1
",1.1034,0.79165524208,2.981140824352753
"CN(Cc1cccnc1)C(=O)Nc1ccnn1Cc1ccccn1
",2.3853,0.7827278040569999,2.3625473094845244
"N#Cc1c2n(c(=O)n(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c1=O)CCC2
",0.25108,0.7210101160250001,2.506596541798684
"COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C
",2.39132,0.479995271566,3.8827849689370866
"C[NH+](C)[C@H](CNC(=O)c1cc[n+]([O-])cc1)c1cccs1
",-0.0029,0.6190600917629999,3.9749078772998065
"CCc1noc(CN2C[C@@H](C)OCC2(C)C)n1
",1.6313,0.8089712696789999,3.3959117149530407
"O=C(CCc1ccsc1)NNc1ccccc1
",2.824,0.7910933709739999,1.9748207356867111
"O=C(c1ccccc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
",4.3832,0.386140030894,2.424194593207945
"CCC[C@H]1C[NH+](Cc2c(C)noc2C)C[C@@H]1NS(=O)(=O)CC
",0.41414,0.7756183500030001,4.766612575948551
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2)C1
",4.0613,0.7179898486030001,2.5694253404496887
"C[NH+](CC1(CS)CCC1)[C@H]1CCS(=O)(=O)C1
",-0.2117,0.7125463441609999,5.1037228065701905
"C[C@@H]1CCCN(C(=O)c2ccccc2OCC(=O)Nc2ccccc2F)C1
",3.7153,0.848184871929,2.316857204585551
"CO[C@H]1CC[C@@H]2OCCN(CC(=O)Nc3ccc(F)cc3F)[C@@H]2C1
",2.1716,0.915670302896,3.3617170001273777
"CC(C)Nc1ccc(N)c(OC(C)(C)C)n1
",2.6614,0.823572536549,2.4910495742494305
"CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1
",1.8518,0.943710797328,2.30235445828852
"CCOc1cc(NC(=O)/C(C#N)=C\c2ccco2)ccc1C
",3.5324,0.660379982885,2.215996806318272
"O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
",5.6333,0.377256066329,2.2148063577805512
"Cc1cccc(CC(=O)Nc2nc3c(cc2C#N)CCC3)c1
",2.9316,0.936749353164,2.287710170373572
"Cc1cccc(CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)c1
",3.73942,0.661225589256,2.066049313099718
"O=C(NC[C@H]1CCCO1)c1cn2c3c(cc(Br)cc3c1=O)CC2
",2.2289,0.894964001991,2.992009976760325
"CS(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccccc2F)c1
",1.9574,0.8121551085359999,1.9177797862385384
"N#Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1
",3.19428,0.778604251711,2.1859875902335433
"C[C@H]1C[C@@H]([NH2+]Cc2ccnc(OCC[NH+](C)C)c2)c2ccsc2S1
",1.3554,0.787013665935,5.289088320558381
"O=C(c1c(O)cccc1O)N1CC=C(c2ccccc2C(F)(F)F)CC1
",4.0461,0.815642501327,2.506312181771353
"CC[C@@](C)(NC(=O)c1c[nH]c(C)cc1=O)c1ccccc1
",2.7385200000000003,0.901837951365,3.046547752359486
"CCN(C)C(=O)CSc1ccc(N)cc1F
",1.9783,0.651872261586,2.2566987436846464
"CCn1cnc(S(=O)(=O)NC2(C#N)CCCCCCC2)c1
",2.18798,0.92580946302,2.8814509216055715
"CC[C@@H](C)Oc1ccc([C@@H](C)[NH2+]C)cc1
",2.1181,0.7907727139470001,3.6733906910048746
"C[C@H]1SCCC[C@]1(C#N)N1CCC[NH2+]CC1
",0.43338,0.738163794349,5.428038440077229
"CCC[NH2+]C[C@H]1CCCO[C@H]1c1ccc(F)c(Br)c1
",3.0293,0.815801276696,4.156332219290204
"CCCC[C@H](C)n1c([C@H](C)Cl)nc2c(CCC)nn(C)c21
",4.7733,0.659851801536,3.7252155601654655
"CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)C(C)=C(C#N)C1=O
",5.15842,0.382018498887,2.6050180154999403
"c1nc(N2CCC(CN3CCOCC3)CC2)c2sccc2n1
",2.2399,0.8701161629,2.447215664879064
"C[C@@H](OC[C@@H](O)C[NH+](C)[C@@H]1CCSC1)c1ccc(Cl)cc1
",1.7987,0.805343786022,4.6173674074006845
"O=Cc1c(OCc2ccc(C(=O)[O-])cc2)ccc2ccccc12
",2.5948,0.6777510013339999,2.2833705422046027
"COCCN(CC(C)C)S(=O)(=O)c1cccc(Br)c1
",2.7422,0.7557779257739999,2.109067948049404
"COc1ccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1
",1.3343,0.715713365881,2.117083027925199
"CCCc1nc(C(=O)Nc2ccc3ccccc3c2)n[nH]1
",3.1627,0.759984288159,2.183571489284628
"COc1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)C2=c3ccccc3=[NH+]C2)cc1
",0.4611,0.590072128078,3.518131307593149
"C=CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc(C)c(C)cc21
",4.32008,0.628247028613,2.7238607760179896
"CSc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(C)=O)cn1
",3.3549,0.853479593249,2.2479104057999724
"O=C(CCc1ccccc1)Nc1nnc(-c2cc3ccccc3o2)o1
",4.0541,0.573835915977,2.1198215064469133
"COCCNC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2
",2.5267,0.590351887871,2.819768111014658
"O=C(NCc1csc(=O)[nH]1)c1cc2cccc(Cl)c2o1
",2.766,0.7765424275049999,2.7154477791971057
"CCC[C@@](C)([NH3+])c1nc([C@H]2CSCCS2)no1
",1.8479,0.913318156665,4.8163565883754735
"CN(CCC(N)=S)C(=O)CC[NH+]1CCSCC1
",-0.8572,0.649687428468,4.311280657126972
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCNS(=O)(=O)c2ccccc2F)C1
",-0.3241,0.647035356993,3.773904890944516
"C[C@@H]1OCC[C@H]1C(=O)NNC(=O)CCCc1cccs1
",1.6432,0.818672010567,3.2975597999020625
"COc1cc2c(cc1NC(=O)Cc1c(C)[nH]c3ccccc13)oc1ccccc12
",5.5655199999999985,0.414793367228,2.2053429434992484
"N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCCc1ccccc1
",4.85818,0.397332146688,2.0744234961693806
"CO[C@H](CNC(=O)c1cc(C(C)(C)C)on1)c1ccc(F)cc1
",3.2287,0.904089521446,2.8717944922448417
"CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
",0.621,0.7621105597939999,4.287190205629831
"O=C1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@H]1C2
",1.5716,0.650318817743,4.0920008906122565
"Cc1cccc(CNCCc2ncnn2C)c1C
",1.7642400000000005,0.8210630346369999,2.297489634136712
"O=C1NC[C@@H](CSc2ccnc(C(=O)[O-])c2)O1
",-0.3544,0.763780418977,3.7798658066060686
"Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21
",3.86692,0.49221043592,2.3778378594266933
"CC(C)[NH2+]CCCC(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]
",-2.416,0.603674599413,5.457938999043836
"Cc1cc(CN(CC(F)F)C2CC2)ccc1F
",3.36362,0.7515536592700001,2.353555545051257
"CN(CCC(=O)OC(C)(C)C)C(=O)Nc1cncc2ccccc12
",3.4303,0.854369532572,2.302688048745264
"Cn1nncc1CN1CCO[C@@]2(CCc3ccccc32)C1
",1.489,0.845977733944,3.85079492356121
"c1ccc(-c2cnc(CSc3nnnn3C3CCCCC3)o2)cc1
",4.1256,0.625326050655,2.3454904962977103
"COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccccc1
",2.4042,0.6753684827490001,1.827717625737208
"COc1cc(C)c(NC(=O)c2cnc3ccc(C)cn23)cc1OC
",3.22064,0.7873986163009999,2.189255077239157
"C[C@@H](C(N)=O)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
",-0.0801,0.838753396612,3.7376140597740872
"CONC(=O)c1sc(NC(=O)C(C)(C)C)cc1C
",2.33232,0.829350847023,2.6160049513601624
"CC[NH2+][C@H](c1cccc(Cl)c1)[C@@H]1CCOC2(CCCC2)C1
",3.7038,0.876276453112,4.545946108353029
"COc1ccc(NC(=O)[C@@H](C)S(=O)(=O)c2ccc(C)cc2C)cc1Cl
",3.76634,0.829990047207,2.5372349041109263
"Cc1ccccc1[C@H](NC(=O)N1CCN([C@@H]2CCC[NH+](C)C2)CC1)C(C)(C)C
",2.08652,0.837242795396,4.222028479400788
"Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)[C@@H]3C=C[C@H]([C@@H]4C=CN=N4)O3)CC2)c1
",2.9129400000000003,0.719817196764,4.2942669619072245
"CCCC[NH+](C)Cc1c(O)ccc2c1O/C(=C/c1ccc3c(c1)OCO3)C2=O
",2.5519,0.7503304503820001,3.817951961735867
"O=C(c1ccc(Cl)s1)[C@H]1CSCCO1
",2.7162,0.749642372949,3.5140017335345717
"Cc1ccc(-c2ncco2)cc1NC(=O)NCCc1nnc2n1CCC2
",2.55192,0.73382616025,2.5749199752936214
"O=C(Nc1ccc(F)cc1F)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl
",4.9144,0.51624117319,3.4993536102997687
"O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)cc1
",2.8211,0.608972086462,2.1455818281002355
"CNC(=O)CC1CCN(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)CC1
",3.6028,0.840947353802,2.6359917153125973
"Cc1nc(-c2c[nH]c(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cs1
",3.4046199999999995,0.754454781696,2.209984550192406
"C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)c1csc(-c2ccco2)n1
",3.0907,0.5666113826210001,3.2084649091871427
"O=[S@](Cc1ncn(-c2ccccc2)n1)c1ccc(Cl)c(Cl)c1
",3.8819,0.6927090627860001,3.017905548985235
"CN(Cc1cccs1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
",0.7421,0.811066097277,3.3023009333549047
"COc1cccc(CSC2=NC(=O)[C@@H]3SC(=S)N(c4ccc(Cl)cc4)C3=N2)c1
",4.7834,0.600610380172,3.455615423274329
"CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1
",0.5901,0.6418921770380001,2.379203806493848
"COc1cc(C[C@H](C#N)C(=O)Nc2cc(C)ccc2C)ccc1O
",3.33862,0.867265163769,2.595749860923364
"O=C(Cc1c(F)cccc1F)N(CC(F)(F)F)c1ccccc1
",4.1028,0.744390168855,2.251865047699109
"Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1cccc(F)c1
",2.21592,0.758111354822,2.35987804024964
"COc1ccc(CN(Cc2cc3cc4c(cc3nc2Cl)OCO4)C(=O)c2ccccc2C)cc1
",5.77652,0.325606496441,2.392115315342954
"Cc1cncc(C(=O)Nc2nnc(N)s2)c1
",1.07602,0.8226189938959999,2.357246936886794
"C[C@@H]1OCC[C@H]1[NH2+]CCc1c(F)cccc1Cl
",1.7624,0.881635677732,4.257058511452397
"Cc1ccc([C@@H]2C[C@@H](C)CC[NH+]2Cc2cnc(N3CCOCC3)nc2)o1
",1.77072,0.910446877799,4.476877938994685
"C[C@H](N[C@H](C)C[C@@H]1CCCC[NH2+]1)c1ccc(C#N)cc1
",2.10338,0.865718000456,4.289704933181572
"CC[C@@H]1CCCC[C@H]1NC(=O)c1cccc(OC)n1
",2.7888,0.901889918255,2.899509142367126
"O=C(NCC[NH+]1CCc2ccccc2C1)N1CCOC[C@@H]1C1CC1
",0.448,0.859568204373,4.290006848986474
"C[NH+](C)Cc1cccc(CNC(=O)NC[C@H](O)c2ccc(F)cc2)c1
",1.003,0.612941743913,3.241791010392705
"C[C@@H](C#N)CNC(=O)C(=O)Nc1ccccc1N1CCOCC1
",0.73758,0.8125649463019999,2.6865424888636067
"Cc1n[nH]c(C)c1[C@@H]1C[NH+]=C(N)N1C
",-1.59166,0.534800346189,4.71480997240097
"C[C@H](CNC(=O)C1(c2ccccc2)CCC1)c1ccsc1
",4.0897,0.851931058317,2.7615459221207583
"C[C@H](C#N)[S@](=O)c1cccc(F)c1
",1.84538,0.730310681579,3.666170278521765
"CN1C(=O)c2cnc3c(c(-c4ccc(Cl)cc4)nn3-c3ccccc3)c2C1=O
",3.9667,0.470386370779,2.346612929278047
"Cc1cnccc1CN(C)c1nc2nonc2nc1N1CCSCC1
",1.90582,0.699018012817,3.1519977061450297
"Cc1ccc(CC[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H](O)C4)cc3)CC2)cc1
",2.36682,0.752017985061,3.3397806206756027
"C[C@@H]1C[NH+](Cc2noc(C3CC3)n2)CCN1C[C@H](O)c1ccccc1
",0.7696,0.824477294191,4.409301608784591
"Cc1[nH]nc(C(N)=O)c1NC(=O)Cc1ccc2c(c1)CCCC2
",1.87702,0.8081380308130001,2.3573075836247206
"COC(=O)c1c(NC(=O)C[C@@H]2Oc3ccc(C)cc3NC2=O)c(C)nn1C
",1.55184,0.7951812546379999,3.068405124233472
"O=C(NCc1ccccc1)c1ccc(-n2nc(OCc3ccc(Cl)cc3)ccc2=O)cc1
",4.3949,0.437983547392,2.0496044222966816
"N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccoc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
",3.34174,0.780271503008,3.80181822188098
"Cc1ccc(F)cc1C[NH2+]C[C@@]1(O)CCCN(CC(C)(C)C)C1=O
",1.59712,0.864931476837,3.828684277276241
"C[C@H](CC(=O)NC1CCCC1)NC(=O)C1CCCCC1
",2.5203,0.811536383364,2.4351848582136317
"COC(=O)c1cc2c(c(OC)c1)O[C@H](C#N)CN2
",1.17828,0.8011937415520001,3.3600637276805045
"O=C(CC1CCCC1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1
",4.056,0.8061947291859999,3.020555212016776
"C[NH2+][C@@H]1CCCc2cc(OCc3cccc(C)n3)ccc21
",2.53962,0.934593017888,3.4072838918559416
"O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)Nc1ccccc1Cl
",4.1530000000000005,0.792751037273,1.946177510289569
"CC[C@](C)(NC(=O)CCOc1ccc(Cl)c(Cl)c1)C(=O)[O-]
",1.7971,0.831061047995,3.037747515527352
"COc1ccc(Cl)cc1C(=O)N1CCC[C@H](c2nnc(C)s2)C1
",3.52832,0.828731836406,2.6665273409346124
"CC[C@@H](C(=O)NCCc1ncccc1C)n1cc(C(C)=O)c2ccccc21
",3.85732,0.6278443526749999,2.895697251380863
"CCc1nc([C@H](C)NC(=O)/C=C/c2cn(C)c3ccccc23)cs1
",4.0878,0.6853170975130001,2.957895150927476
"C[C@@H](NC(=O)N(CCC(F)(F)F)CC1CC1)c1cccc(C#N)c1
",3.99328,0.821816839796,2.938764277276242
"O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1cc2ccccc2[nH]1
",3.5377,0.657773844671,2.477016366051036
"COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)NC3=C2C(=O)CCC3)cc1
",4.0048,0.787034414782,2.8044787209070687
"COc1ccc(-n2nc3c(c2NC(=O)CC2CCCCC2)CSC3)cc1
",4.5366,0.8016652472139999,2.441559651406981
"O=C(NCC[C@H](O)c1ccccc1)[C@@H]1CSCN1C(=O)C1CCC1
",1.9279,0.8289407340080001,3.0326828218371524
"CC(=O)Nc1ccc(Cl)c(C(=O)N(C)[C@@H](C)c2ccon2)c1
",3.1196,0.926148020253,2.8353879665676534
"COc1cc(C(=O)Nc2cc(-c3ccccc3)on2)cc2c1OCCO2
",3.3737,0.7601509082699999,2.2331932546458475
"C[NH2+][C@@H](CCc1ccccc1)c1cc(C)cc(F)c1
",3.00122,0.839971698476,3.23095457854644
"C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1sc2c(c1C#N)CCCCC2
",3.64138,0.373888036225,3.166785726380942
"C[C@@H]1CCC[NH+](Cc2nc3cc([N+](=O)[O-])ccc3o2)[C@@H]1C
",1.9393,0.696232474966,4.531627076482098
"COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)[O-])cc1C
",2.2728200000000003,0.939523697972,2.1513672033406017
"Cn1cc(Cl)c(C(=O)OCC(=O)c2ccccc2)n1
",2.1132,0.6372120843460001,2.047915997225532
"CC[C@H](C)NC(=O)[C@H](C)Nc1cccc(NC(=O)c2ccccc2)c1
",3.654,0.701780409236,2.4958964899643075
"CCOc1ccc(N2C[C@H](C(=O)[O-])CC2=O)cc1C(F)(F)F
",1.2069,0.8471712167759999,3.0399109131126334
"CCc1ccc([C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
",3.1608,0.6823163330750001,2.547431246260057
"FC(F)(F)c1cnc(N2CCO[C@@H](Cn3cncn3)C2)c(Cl)c1
",2.2507,0.854044899987,3.1261621338340215
"C[C@H]1Cc2cc(-c3cc(CNC(=O)CCCBr)no3)ccc2O1
",3.4563,0.7645672637600001,2.9485813054316536
"C[NH+](CC[C@@H]1CCC[C@]1([NH3+])CO)CCC(F)(F)F
",-0.3833,0.6275076788449999,5.716940798599862
"C[C@@H]1CCCC[C@@H]1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21
",2.9948,0.715035142156,3.1826343569904623
"C[C@H]1CS(=O)(=O)N(c2cc(C(=O)Nc3ccc4cn[nH]c4c3)ccc2Cl)C1=O
",2.7811,0.674684140868,3.038875704339418
"Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)NCCCn2ccnc2)c1
",2.33052,0.343844232403,3.2429551358959414
"CNC(=O)c1ccc(NC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)cc1
",3.0886,0.8900047315459999,2.7797268094972107
"C[C@H]1CCO[C@H]1C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1
",0.8427,0.8048466201189999,4.213743226767808
"COc1cc(OC)c(/C=N/N2CC[NH+](Cc3ccccc3)CC2)c(OC)c1
",1.4469999999999998,0.757316980999,3.3426880920155355
"C[C@H](c1cccc(O)c1)N(C)Cc1cnc2cnccn12
",2.6279,0.7964050598569999,3.0528228451976824
"C[C@@H](CCc1ccco1)NS(=O)(=O)c1ccc(Cl)s1
",3.2941,0.873107500832,2.7976013613234123
"CCOc1ccc2nc(N3CCN(C(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)sc2c1
",4.2189999999999985,0.413193563201,2.2767390101137557
"O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1
",1.7413,0.649494609202,4.253384289067069
"O=C(N/N=C\C1=c2ccccc2=[NH+]C1)[C@@H]1NNC2=C1CCC2
",-2.4325,0.391261963493,4.661598735798423
"CC[C@@H](C)C(=O)N1CCC(C(=O)N(C)C)CC1
",1.3593,0.7551804392470001,2.548237345067607
"C[S@](=O)c1ccc(NC(=O)C(=O)NCC2CCC(C)(C)CC2)cc1F
",2.8342,0.797105537746,3.102792089901431
"CC(C)(CNC(=O)[C@H]1CCC[C@H](C(=O)[O-])C1)S(C)(=O)=O
",-0.5179,0.765350482636,3.823601438021029
"COc1ccccc1C(=O)N1CCN(C[C@@H](C)C[NH3+])CC1
",0.331,0.870053963695,2.8576582950021137
"O=C(OCc1cc(Cl)ccc1OC(F)F)C1CC1
",3.3946,0.7581463671449999,2.075401925206986
"COc1ccc(OC)c(NC(=O)CCN2C(=O)[C@H](C)SC2=S)c1
",2.2812,0.7922588253370001,2.706702184552533
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@H](C)C1CCOCC1
",3.65122,0.910506986246,2.9425855012358504
"Cc1cc(OCC(N)=O)c2c3c(c(=O)oc2c1)CCCC3
",1.84432,0.879000990657,2.3890840376420783
"C[C@@H]1C[C@@H]1C(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
",1.5726,0.7530265661750001,4.085762765229346
"CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccc(C)cc3)ccc21
",4.1314199999999985,0.7786309381559999,2.1505978241862
"COCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)C1CCCC1)CC2
",0.8814,0.883725362984,4.485483951793729
"O=C(N/N=C/c1ccco1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
",1.8782,0.645285072554,3.428277858935073
"CN(C)C1=c2c(=O)n(C)c(=O)n(C)c2=[NH+][C@H]2C=CC=CN12
",-3.8633,0.5703752556580001,4.6866487156430265
"O=C(NCCc1cccs1)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
",3.0189,0.525180569049,2.267641499642192
"CCOC(=O)[C@H](F)Oc1ccc(Cl)cc1
",2.5775,0.7470779295059999,2.5832039195544194
"c1ccc(NC[C@@H]2CC[NH+](Cc3cccc4c3OCO4)C2)[nH+]c1
",0.7463,0.870685668584,5.138948466799722
"COc1ccc([C@@H](CNC(=O)C=C2CCSCC2)[NH+]2CCCC2)cc1
",1.9846,0.765755140439,4.3388556769590165
"CCc1noc(C)c1C(=O)N1CCCc2cc(C)cc(C)c21
",3.75526,0.8230946799459999,2.5214144038450184
"CC1(C)CCC[C@]1([NH2+]Cc1cccs1)C(=O)[O-]
",0.5103,0.866810272623,4.527793548013596
"C=Cc1cc(Br)cc(Cl)c1O
",3.4511,0.77086926213,2.5348082938569103
"CCOc1ccccc1C(=O)N(C)[C@@H](C)c1ccccc1F
",4.0576,0.8027855459630001,2.3240279413469733
"Cc1cccc(C)c1N[C@@H](C)C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
",3.16234,0.472677426796,2.697785745223092
"CCCCNC(=O)c1c2c(nc3ccccc13)CCC2
",3.2534,0.8507857125309999,1.9916524001659732
"O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(C(=O)c2cccs2)CC1
",2.5446,0.687130757895,2.1216803987859354
"CC(C)[NH+]1CCN(C(=O)Nc2ccc(C(=O)N3CCCC[C@H]3C)cc2)CC1
",1.842,0.85515479714,3.5259796400448287
"Cc1cccc(N2CCN([C@@H](c3ccncc3)c3nnnn3C(C)(C)C)CC2)c1C
",3.35154,0.650937215087,2.9608114927978217
"CCOC(=O)c1cnc(SC)nc1Oc1ccc2c(C)cc(=O)oc2c1
",3.58232,0.283235623968,2.492444241834578
"Cc1cc(S(=O)(=O)NCC[NH2+][C@@H](C)c2ccccn2)c(C)s1
",1.36284,0.755560520791,3.743422140590353
"Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)[nH+]1
",3.19702,0.7236853584990001,3.1735959562510754
"Cc1c(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(=O)n(-c2ccccc2)n1C
",3.06062,0.426704832144,2.4442539669169427
"CCNC(=O)Cn1c(=O)/c(=C\c2ccccc2C)s/c1=C\C(=O)C(C)(C)C
",1.57882,0.8559680129260001,2.6638903453996647
"CCCn1nc(C)c(CNc2cc(F)c(OC)cc2OC)c1C
",3.67834,0.8219875927670001,2.2731639487980093
"CCC(CC)c1cc(CNc2ccc([N+](=O)[O-])c3cnccc23)on1
",4.6467,0.4748893193,2.7693517778884527
"Cc1nnc2ccc(N[C@H]3C[C@@H]3C3CCCCC3)nn12
",2.8134200000000003,0.926221936059,3.430671691756864
"CC(C)(C)OC(=O)N1CC[C@@H](CSc2ccccn2)C1
",3.4307,0.784446036342,2.7565650201569505
"COc1ccccc1[C@H](c1nnnn1C1CCCCC1)[NH+]1CCC(C(N)=O)CC1
",1.0565,0.766695958253,3.862439421012013
"Cc1c(C(=O)Nc2ccc(CC(=O)NCc3ccco3)cc2)nc2ccc(Cl)cn12
",4.0003199999999985,0.4738681747,2.3409718860476723
"Cc1ccc(C2=NN=C[C@@H]2/C=N/NC(=O)c2ccc3ccccc3c2)cc1
",3.96872,0.539720190789,3.1141507464866898
"CCN[C@]1(C(=O)OC)CC[C@@H](N2CCOC[C@@H]2C)C1
",0.7809,0.777804476469,3.88985885894814
"CSCc1cc(F)ccc1CNC(=O)c1ccc(-n2cncn2)cc1
",3.1994,0.725818851225,2.272537774638181
"COC(=O)C1(N(C)Cc2cn(-c3ccccc3)nc2C)CCCC1
",3.09832,0.78194297555,2.6120133469764437
"COc1ccc(CNC(=O)Nc2ccc(C)c(F)c2)c(OC)c1
",3.47302,0.867869251317,1.8057770325892195
"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCC[C@@H]1C(=O)[O-]
",0.0603,0.722018546002,3.444716009473717
"COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)c2ccc3c(c2)CCO3)C1=O
",2.28,0.636660281902,2.8031781910445344
"O=C(c1ccc(Br)nc1)N1CCc2sccc2[C@@H]1C1CC1
",4.0552,0.72684585493,3.0018297682746047
"COc1cccc2c1N(Cc1nnnn1C1CC1)CCC2
",1.9694,0.864012881215,2.5065636708735326
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.9173,0.752589304517,3.4490637289535657
"CC(=O)c1c(C)cc(C)c(C[NH+](C)C[C@H]2CCS(=O)(=O)C2)c1C
",1.26386,0.83227135633,4.2657053942628504
"O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@@H]1CCCNC1=O
",1.1039,0.705112984791,4.162939697715103
"Cc1ccc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1
",4.392519999999998,0.812583900985,2.223993110449671
"CCS(=O)(=O)[N-]c1ccc(Nc2nc(N(C)C)cc(C)[nH+]2)cc1
",2.36862,0.875590502102,4.334498014732075
"O=C(Nc1ccc(Cl)cc1F)N[C@H](CCO)c1cccs1
",3.7858,0.758297327078,2.6478609025640445
"CCO[C@@H]1C[C@H](N(C)C(=O)c2cn(C)nc2CC)C12CCCC2
",2.7923,0.833105620067,4.326077321581956
"Cc1cc(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)c(OC(F)F)cc1C
",2.5665400000000003,0.8344555141240001,3.6936138850680558
"CC[n+]1ccccc1NP1(=O)OCC(C)(C)CO1
",2.587,0.6761471691040001,3.901091118299608
"Cc1ccc(OCc2nc(C)c(C(=O)N3CCc4ccccc4C3)s2)cc1
",4.53744,0.640057472734,2.1461017014829906
"CC[C@H](C)NC(=O)c1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)no1
",1.5152,0.852789688185,2.6617538630750577
"CC(=O)NCC(=O)NCC(N)=O
",-2.276,0.473101406602,1.9752983852291768
"C[C@H](O)/C=C/[C@H]1OC(=O)C[C@H]1Nc1ccc(C(=O)[O-])cc1
",0.0831,0.6045085679559999,4.073400955904837
"C[C@H]1C[C@@H](OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)C(=O)O1
",1.8611,0.739957974101,3.1177493036908857
"Cc1nc(NCCc2ccccc2)sc1C(=O)N[C@H](C)c1ccc(F)cc1
",4.7362199999999985,0.592356891498,2.469044417372764
"CCc1n[nH]c(SCc2cc(=O)n3cc(C)sc3n2)n1
",2.03722,0.750001623095,3.0428097225169424
"COc1ccc(C)cc1NC(=O)CCc1ccccc1F
",3.71402,0.8843728637620001,1.6438042462470328
"Cc1cc(C)n(-c2ccc(CNC(=O)C[NH+](C)C(C)C)cn2)n1
",0.42344,0.829222281325,3.5831153713657202
"CC(C)N(C)C(=O)NCc1ccc(C(=O)N(C)C)cc1
",1.9382,0.919349460934,1.9859941698471708
"C[C@H](NC(=O)c1cc(-c2cccs2)nc2ccccc12)[C@@H](C)N1CCOCC1
",3.8023,0.692195180675,3.079489965727495
"O=C(NCCNC(=O)[C@H]1C[NH2+]C[C@H](C(=O)N2CCCC2)C1)c1cccnc1
",-1.2505,0.570735089498,3.689483793816725
"Cc1csc(NC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)n1
",4.00422,0.736782244709,2.774652358425861
"Cc1cc(C)cc(NC(=O)CC2CCCC2)c1
",3.82224,0.81537889324,1.7950992741482477
"Cc1occc1C(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1
",4.3967,0.459245476419,2.477264126417527
"O=C(Nc1ccc(O)c(C(=O)[O-])c1)c1ccc(Br)o1
",1.3635,0.838706355966,2.521928825181321
"C[C@@H]1C[C@@H](C)C[NH+]([C@@H]2CCCC[C@@H]2C#N)C1
",1.62958,0.722136724541,5.270300789044359
"CN(c1cncc(C[NH2+]C2CC2)n1)c1ccccc1F
",1.6094,0.907808320876,3.480610532233543
"C[NH+]1CCC[C@@H](NC(=O)N[C@@H]2CC(=O)N(CCOc3ccccc3)C2)C1
",-0.3574,0.671497853032,4.062358708225455
"COc1ccc(-c2nc(C[NH+]3CCN(Cc4cccc(C)c4)C(=O)C3)c(C)o2)c(OC)c1
",2.40294,0.616254970045,3.651187213991543
"CC(C)(C)NC(=O)c1cccc(NC(=O)NCc2cccc3cccnc23)c1
",4.0848,0.6175212750060001,2.0907240003588647
"CCc1cc(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
",2.4508,0.636410296587,2.210594318428379
"COC(OC)c1ccnn1-c1ccccc1[N+](=O)[O-]
",2.0719,0.47046621898,2.6708622962095685
"O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccn1)n1nc(C(F)(F)F)nc1N2
",4.1076,0.661376413965,3.664302389004772
"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N[C@H]2CCc3ccccc32)c1
",3.469,0.753265053103,2.761183867100449
"Cc1ccc(NC(=S)NC(=O)c2ccccc2C)c(O)c1
",3.13584,0.580957372934,1.8961987928459632
"O=C(Nc1nnc(-c2ccc(Br)o2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.3653,0.586598458151,2.4283996759234494
"CC[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
",3.2729,0.627277086685,2.6903311792537714
"COc1c(C)cnc(COc2cccc([N+](=O)[O-])c2)c1C
",3.19424,0.614363725252,2.197116299477262
"COc1cc(F)cc(CNc2ccc(C(F)(F)F)nn2)c1
",3.2552,0.8662985671200001,2.340431153588668
"COc1ccccc1[C@H]1CCC[NH+]1CC(=O)Nc1ccccc1C(=O)NC(C)C
",2.1919,0.6738973536830001,3.7327031691443215
"COc1ccc(OCCSc2nnc(-c3cccc(F)c3)n2N)cc1
",2.9777,0.39267598158,2.090714697715104
"O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@@H]1c1cccs1
",4.6091,0.622312387608,2.6595733901296974
"NC(=O)c1csc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)n1
",2.5023,0.7725385856039999,2.8805174707588637
"CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1
",5.1765,0.533968802586,2.118360186584344
"COc1cccc2c(C)cc(N(C)CCc3ccccc3)[nH+]c12
",3.64982,0.700088079587,2.934989423323483
"C#CCn1/c(=N\C(=O)Cc2ccc3c(c2)OCO3)sc2cc(OC)ccc21
",2.7433,0.649820802471,2.5940975594711593
"C=CCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1
",3.9669,0.383264705306,3.2552267505499466
"CCOC(=O)Cc1csc(NC(=O)c2ccccc2I)n1
",3.1056,0.5934619703440001,2.0865197612405133
"C[C@@H](c1ncc(C(C)(C)C)o1)[S@](=O)Cc1cccc2ccccc12
",5.1352,0.63425895712,3.5304477674709736
"Cc1csc(=O)n1CC(=O)N[C@H]1CCCC[C@H]1OCCC(C)C
",2.70832,0.8262492764470001,3.2646393948933667
"CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccccc2Cl)c1
",3.695,0.658475162983,2.7381526078251994
"CN(CC(=O)NCc1ccco1)Cc1nc2ccccc2c(=O)[nH]1
",1.2643,0.7198511444490001,2.284963238772628
"OCc1cc(F)c(OCc2ccc(Cl)s2)c(F)c1
",3.751,0.902045318471,2.3550517336842223
"CC[C@@H](CO)NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
",0.97,0.43093506907,2.7011239945159247
"CC(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1
",2.7404,0.829484193275,2.8867466900470387
"COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC
",4.6417,0.713626553333,3.1645432748537576
"O=C(C[NH+]1CCC[C@H]1Cn1cncn1)NC(C1CC1)C1CC1
",-0.3698,0.7487723797370001,4.700954984600796
"COc1ccc(C(=O)N(C)CC(F)(F)F)c(Br)c1
",3.092,0.843678512333,2.2051011870393773
"CCCC[C@H]1OCCC[C@H]1C[NH2+]C1CC1
",1.6976,0.717937868618,4.435089918719871
"Nc1nc(CC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cs1
",0.2472,0.8522986582009999,3.343250264791076
"CC(=O)/C=C(/C)Nc1ccc(C)cc1
",2.89972,0.7344924976649999,1.9514769419674405
"Cc1ccccc1[C@@H](C[NH2+]C1CC1)Cc1cccs1
",3.10862,0.821304136734,3.6647293571012174
"C=CCC[C@@H](C)OC(=O)c1scnc1C1CC1
",3.532,0.559852790957,3.4229028769825014
"O=S(=O)(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1
",2.7835,0.735389320163,2.581671914879065
"Cc1c(NC(=O)C(=O)N[C@@H](C)C[NH+]2CCCCC2)cccc1[N+](=O)[O-]
",0.41522,0.4154572058780001,3.892947618132791
"O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1COCCO1
",3.5083,0.894337085038,4.063097390022797
"O=C(Nc1nnn[n-]1)c1cc2ccccc2s1
",1.2958,0.742607629266,3.4073438126097866
"NC(=O)c1ccc(N[C@H]2C[C@@H]3CCCc4cccc2c43)nn1
",2.5523,0.909456097869,3.4193525464139825
"O=C(C1CCCC1)N(Cc1ccccc1)C[C@H]1CC(c2cccc(F)c2)=NO1
",4.5377,0.706015482114,2.733637069615792
"CCC[NH2+][C@H](Cc1cc(Br)cs1)[C@]1(C)CCCO1
",2.9642,0.842795682649,4.750441235694253
"CC(C)(CNC(=O)c1ccsc1)[NH+]1CCCCC1
",1.3253,0.8569947753380001,3.8131222133222313
"Cn1c(C(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)cc2ccccc21
",0.944,0.8688711431399999,3.617998318348292
"CSC[C@@H]1CCCN1C(=O)c1ccc2c(c1O)OC(C)(C)C2
",3.0733,0.918229098011,3.251942695445333
"COC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C(C)(C)C
",0.3619,0.766253914033,3.047886390037464
"C[C@H]1CCC[C@@H](C)[NH+]1CCCC(=O)c1ccccc1
",2.4953,0.8062478551800001,4.1583140597222075
"CC[C@@H](OC(=O)[C@H]1CCNC(=O)C1)c1cc(C)ccc1OC
",2.52412,0.8477505110889999,3.2139285749448767
"CCO[C@@H]1C[C@@H](OC(=O)/C=C/c2ccc(Cl)nc2)C12CCC2
",3.6391,0.459423462067,3.9870801753358216
"C[C@@H](Cc1cccs1)NS(=O)(=O)c1ccc(Br)cc1
",3.4201,0.870077790328,2.4638777038488104
"CCCN[C@](C)(CC[NH+]1C[C@@H](C)[C@H](C)C1)C(N)=O
",-0.2092,0.60976676448,4.972081183215247
"CCCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(F)c(F)c1
",3.2055,0.7571819685060001,2.745451211594822
"O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1
",2.1223,0.73235327573,2.631181080709428
"Cc1c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c(N2C[C@@H](C)C[C@H](C)C2)n(C)c(=O)c1C#N
",1.3889,0.471108865326,3.943615858948744
"O=C(C[S@](=O)Cc1nc(-c2cccs2)no1)NCc1ccccc1
",2.3632,0.698768017818,2.8516804902939916
"C[C@H]1S/C(=N/N=C\c2ccco2)N(Cc2ccccc2)C1=O
",3.1336,0.634824076314,2.9972559954138074
"C=CCc1cc(C)cc(-n2nc3ccccc3n2)c1O
",3.16302,0.729578011058,2.410990289318562
"Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCCN(C(=O)C(C)(C)C)CC2)c1
",1.20644,0.836819114277,4.109773978663801
"c1ccc(-n2c(SCCN3CCOCC3)nnc2C2CC2)cc1
",2.569,0.760045601991,2.2068203159602597
"CN(C)C(=O)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
",1.4259,0.6643598485760001,2.031702410336472
"O=S1(=O)N=C(N2CC[C@@H](OCCCc3ccccc3)C2)c2ccccc21
",2.8592,0.7539832073010001,2.7924809409498206
"CC1(C)CCC[C@]1([NH3+])Cc1c(F)cccc1Cl
",3.2124,0.8288801128030001,3.643032194565936
"C[C@@H](NC(=O)c1cccs1)C(=O)N[C@H](c1cccs1)C1CCCC1
",3.9756,0.788258915345,3.04671373861858
"C[C@H](C(=O)[O-])[C@@H](C(=O)c1ccccc1)c1ccc(F)cc1
",2.1782,0.7936218185770001,3.0517112463304814
"Cc1nc(Br)ccc1NC(=O)C(=O)NCCC(=O)N(C)C
",0.68552,0.6234789261020001,2.438209554498103
"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(SC)cc1
",3.05328,0.666629562669,2.9221395471898965
"Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nccn1C
",3.78544,0.7745342559180001,2.3926668470363723
"O=Cc1ccc(F)c(-c2ccncc2)c1
",2.7002,0.6959045122579999,1.9901581635266368
"Cn1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)n1
",-0.2765,0.864759904283,2.74957989795554
"C[C@@H]1Cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2S1
",4.7625,0.396247749757,2.810261412273764
"Cc1nnc(C[NH+](C)[C@@H](C)C(=O)NCc2ccccc2)n1C
",-0.15688,0.8043770042039999,3.7723076417796815
"COCc1ccccc1[C@H](O)[C@@]1(C#N)CCOC1
",1.7966799999999998,0.887047273416,3.7316032266444803
"C[C@H](OC(=O)CCN1CCCC1=O)c1ccccc1N(C)C
",2.3693,0.7577176680399998,2.8291651418513872
"CCOC(=O)C1(C)CC[NH+]([C@@H]2CCN(CC(F)(F)F)C2=O)CC1
",0.3977,0.772139492342,4.4683202632480326
"CSCC[C@@H](NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1
",4.1788,0.605679654785,2.5556952155687185
"Cc1nn(-c2ncnc3[nH]cnc23)c(C)c1CC[NH3+]
",-0.06016000000000001,0.707544114045,3.5154515076270814
"CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1nc(C(=O)[O-])cc(=O)[nH]1
",-0.2514,0.77272463205,2.977762508132031
"CC(C)C[NH+]1CCN(C(=O)c2ccccc2-c2ncc[nH]2)C[C@H]1CCO
",0.8244,0.728248903432,4.295489272505853
"O=S(=O)(N[C@H](c1nccs1)C1CC1)c1c[nH]c2nccc(Cl)c12
",3.1024,0.714729143715,3.4638676959641983
"Cc1nn(-c2ccccc2)c(C)c1C[NH+](CC(=O)N1CCCC1)C[C@H]1CCCO1
",1.67544,0.779742056116,3.8616146808033953
"Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)n1
",3.5108,0.7833950724269999,2.414031584865123
"CCc1cn[nH]c1C1CCN(C(=O)c2cnc3ccccn3c2=O)CC1
",1.9998,0.786234950151,2.595412258694429
"CCS(=O)(=O)[N-]c1ccc(Nc2ccc([N+](=O)[O-])cc2F)cc1
",3.8324,0.6166661748009999,3.1386694433035043
"C=CCN(CCc1ccccc1)C(=O)c1ccc(-c2cscn2)cc1
",4.681,0.555117376734,2.2322432277467157
"CCOc1ccc(S(=O)(=O)[C@H](C[NH3+])c2cccs2)cc1
",1.9037,0.8907530608419999,3.082214195981127
"COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1
",3.1779,0.5526007792859999,2.247546859452793
"CCOc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1
",3.3034,0.8405132557770001,1.9495618187252184
"COC(=O)N1CCC[C@@H](C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)C1
",1.3945,0.8456657257610001,3.8189390756747112
"O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[NH+]12
",1.0128,0.35839921020000004,4.411375402047671
"CCC(CC)C(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
",4.2958,0.854734916862,3.2320755957260543
"Cc1n[nH]c([C@@H](C)NC(=O)c2cc(C[NH+]3CCC(Cc4ccccc4)CC3)on2)n1
",1.62972,0.55533907638,4.126686387477179
"CCCCN(C(=O)COc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
",2.0203,0.763492231709,2.6174043823547297
"CN(CCOCC1CC1)C(=O)[C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1
",2.2027,0.7091995492859999,2.915110159938811
"CCN1CCO[C@@H](c2ncc(C(=O)[O-])s2)C1
",-0.1002,0.761795106804,3.7130484693446153
"CC(C)CCCCNC(=O)C[C@H]1CCCO1
",2.498,0.677837244182,2.474100777036922
"CCC[C@@H]1C[C@@H]1NC(=O)c1cccn(Cc2cccc(C)c2)c1=O
",3.12342,0.875741962431,2.9789271657285568
"COc1ccc(C[NH+](Cc2n[nH]c(=O)[nH]2)C(C)(C)C)c(OC)c1
",0.4988,0.737831613109,3.9728889977393456
"FC(F)(F)c1nnc([S-])n1/N=C/c1cccs1
",2.1464,0.625935029449,3.57044956056396
"CCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1
",3.9623,0.508909731441,2.178269221008712
"O=C(NCc1csc(C2CC2)n1)Nc1ccc(-c2csnn2)cc1
",3.8607,0.703323284916,2.4877778589350736
"C[NH+](C)CCN(Cc1ccc(F)cc1F)C(=O)Nc1cccc2cccnc12
",2.6916,0.682616484043,2.9649193265516587
"N/[NH+]=C(/N)SC[C@H]1C[C@H]2CC[C@@H]1C2
",-0.5752,0.251830200949,5.625025425409487
"O=C(NC1CC1)[C@H]1CCCN1C(=O)c1cccc(OCC(F)F)n1
",1.6087,0.862144049637,2.9258107313961736
"CC[C@@H](C)NC(=O)N1CCN(c2ccc(OC)c(F)c2)CC1
",2.4644,0.928499326487,2.3995711948148166
"CCC[C@@H](C)N1C[C@H](C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1=O
",1.22,0.8255899189460001,4.079810485350111
"O=C(NC(=S)Nc1ccccc1I)c1cccc2ccccc12
",4.5712,0.440362609055,1.941343269477331
"Cc1ncc(C(=O)NCCNc2cccc(F)c2C#N)s1
",2.3042,0.8322686619399999,2.41234322929788
"CC(=O)Nc1ccc(NC(=S)Nc2ccc(C)cc2)cc1
",3.76232,0.733150062897,1.6008107651518555
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1
",4.2061,0.72359173861,2.96884610074057
"CC1CCC(NC(=O)[C@@]2(C)Cn3c(cc4sccc43)C(=O)N2Cc2ccc(OC(C)C)cc2)CC1
",5.5996,0.474166351508,3.2640856651772183
"CS(=O)(=O)c1ccccc1NC(=O)N1CCC[C@H]1C1CCCCC1
",3.6667,0.880044309378,2.6219772776243087
"Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1
",2.79252,0.913212285156,2.136368444302505
"Cn1ccnc(NC(=O)CCc2ccc(Br)cc2)c1=O
",2.1141,0.933785926446,2.059676234951876
"Cc1nnc(NC(=O)N2CCC([NH3+])CC2)s1
",0.08472,0.751054667138,3.1241853984252552
"COc1ccc(F)c(NCC(=O)NCC(F)(F)F)c1
",1.9247,0.8149785776749999,2.0628625181851508
"CC(C)[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(-n2cncn2)c(F)c1
",2.6759,0.80342482923,3.2098889946887277
"C(/C=C/[NH+]1CCCCC1)=C\C1=NOCC1
",0.9014,0.694085703479,5.103403888034687
"c1nc(CC[NH2+][C@@H]2CCCC[C@H]2[C@@H]2CCCC[NH2+]2)c[nH]1
",0.1903,0.7251493341930001,5.593325783384001
"CCOC(=O)c1c(/N=C/c2cc(Br)ccc2F)sc2c1CCC2
",5.0657,0.5133381857429999,2.5396379978259045
"COc1ccc([C@H]([NH2+]Cc2ccc(C)o2)C(C)C)cc1
",3.0573200000000003,0.8687849476109999,3.4911652948822236
"CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
",2.8566,0.636963338781,4.715064429884375
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C[S@@](=O)c2ccc(F)cc2)o1
",2.7038,0.590039552452,3.809645236060218
"Cc1nc2c(NC[C@H]3CCCN(C(=O)C4CC4)C3)ncnc2o1
",1.98672,0.933456757945,3.1160379487882985
"Cc1cccc([C@H]2CCCCC[NH+]2CC(C)(C)S(C)(=O)=O)c1
",2.31822,0.924273180849,4.319016632952444
"Cc1ccc(Cl)c(NC(=O)C[C@@H](O)c2cccc(F)c2)c1
",3.84972,0.8725967624690001,2.341936081271953
"CCc1n[nH]c(C(=O)N[C@H]2CCC[C@@H](c3c[nH]c4ccccc34)C2)c1C
",4.21802,0.632750986925,3.3266496883062704
"C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2sccc2c1=O
",5.0701,0.316957675823,2.8830518019881506
"C[C@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O
",2.579,0.8179294993070001,3.3435262996133845
"C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
",4.7356,0.831836886147,2.2033505630650647
"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1Cl
",1.74142,0.548871702092,3.4872518086251714
"O=C(CNC(=O)c1cc2c(s1)S(=O)(=O)CC2)NCc1ccco1
",0.7171,0.8370834402339999,2.819093855814069
"O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCCC1
",2.1707,0.63365085445,2.2249059281244765
"O=C(CC[C@@H]1NC(=O)c2ccccc2N=C1O)Nc1nc(-c2cccs2)cs1
",3.9905,0.5686514182069999,3.2317755728469795
"CC(C)c1cc(NC(=O)CN(C)CC(C)(C)C[NH3+])on1
",0.9364,0.7909186953790001,3.3424182627354133
"Nc1cccc(-c2cc3ccccc3[nH]2)c1
",3.4171,0.579000831478,1.8784875915512766
"CC(C)[NH+]1CCCN(C(=O)NC[C@H](C)c2ccsc2)CC1
",1.5602,0.877900718705,4.3610052534338415
"c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
",1.3906,0.675797718806,2.341338502914992
"CCc1noc(CC)c1CC(=O)Nc1nn(-c2ccccc2)cc1C
",3.47472,0.730401289664,2.6742228504778343
"CCN1CCO[C@@H](C[NH2+][C@@H]2CCCC[C@@H]2C)C1
",0.8492,0.802872803853,4.411371310806432
"O=C1/C(=C/c2ccc3c(c2)OCO3)N=C(c2cccc(Br)c2)N1c1nccs1
",4.4688,0.524581388893,2.6757000399722313
"OC[C@H](CCOCC(F)(F)F)c1ccc(Cl)cc1
",3.3849,0.79482853171,2.7445037402393737
"CCn1nc(C)cc1C(=O)N1CCN(CCS(C)(=O)=O)CC1
",0.01382,0.782921770118,2.322865664879064
"Cc1cnn(Cc2ccc(NC(=O)c3c(O)cccc3O)cc2)c1
",2.90332,0.683013075961,2.144966288152915
"Cc1ccc(SCC(=O)NCCCS(N)(=O)=O)cc1
",0.88192,0.5867230499080001,2.0285717245896056
"COC(=O)c1ccc(O[C@H]2CCO[C@]3(CCOC3)C2)cc1
",2.1901,0.801766077189,3.671713573674592
"COc1ccc([C@H]2C[C@@H](C)N(C(=O)[C@@H]3CCCN3C(=O)C(C)C)C2)cc1
",3.0466,0.821703361064,3.218427938994685
"CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@H]12
",4.4105,0.387418382689,3.8929278762778186
"CCC[C@@H](C)C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1
",4.202,0.7914877710889999,2.5276207285085786
"C[C@H]1OCC[C@H]1C(=O)NC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
",2.7936,0.852469965312,3.358688147246129
"CN(C)[C@@H](C(=O)NC1(CN2CCOCC2)CCCC1)c1cccc(F)c1
",2.1896,0.8441186662639999,3.070515304665763
"CC[C@@H](C(=O)[O-])c1cc(Br)ccc1F
",1.8317,0.8369469202509999,3.2129217023495427
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)CCCN1C(=O)CN(C)C1=O
",2.0193,0.7510828538940001,2.77774628911056
"FC(F)(F)c1cccc(CNc2cccc[nH+]2)c1
",3.1316,0.8812802455,3.165936692960241
"CCO[C@@H]1CC[C@]([NH2+]C(C)C)(C(N)=O)C1
",-0.2287,0.687246787833,4.653741779184988
"COC(=O)C[C@@H]1Oc2ccccc2N(Cc2coc(C)n2)C1=O
",1.84032,0.805927931874,3.0366350332423044
"COC(=O)CN(Cc1c(-c2ccccc2)nn(C)c1Cl)C(C)C
",3.1239,0.7509222197959999,2.407693619127679
"CCC[C@H]1C[C@@H]1[NH2+]C1CCN(CCc2ccc(F)cc2)CC1
",2.5846,0.818577949015,3.858831632952444
"COC(=O)[C@]1(F)CCN(C(=O)Nc2ncc(-c3ccccc3)s2)C1
",2.929,0.857425242613,3.0785501283030428
"Brc1cc2c(s1)CN(C[C@H]1CCCCO1)CC2
",3.4378,0.811346006565,3.0494179604522227
"Cc1nn(C)c(C)c1C(=O)N[C@H](C)c1ccc(-c2ccc(F)cc2)cc1
",4.33404,0.728485786032,2.4110229449984044
"C[C@@H]1C(=O)CC[NH+](C2(C)CCCC2)[C@@H]1C
",1.2014,0.6982823556300001,5.166674345070401
"COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1
",4.1278,0.6205888901659999,3.807132109564885
"CCCCC1CCC(NC(=O)NCc2ncn(C)n2)CC1
",2.3633,0.846171873751,2.5894197742783227
"Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc12
",4.10562,0.614104215474,2.4197831203955222
"C[C@H](C(=O)N(C)Cc1ccc(C#N)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",2.08038,0.77954458732,3.2535490928408404
"Cc1cc(C(=O)CCl)sc1C
",2.78644,0.512347795008,2.557539858843649
"C[C@H](CO)NC(=O)NCc1ccc(Oc2ccccc2F)c(F)c1
",2.9371,0.7526462659569999,2.483134726803751
"CC[C@H](NC(=O)c1cn(CC(N)=O)nn1)c1nc(C)cs1
",0.40942,0.818733801334,3.091829449972217
"O=C(NC[C@@H]1CCC[NH+](Cc2ccccn2)C1)c1cccs1
",1.368,0.884475219086,4.0594919583962294
"CCSCCN1C=N[C@H]2C([O-])=NC(Nc3ccc(Cl)cc3)=NC(=O)[C@@H]21
",1.2411,0.7872663846100001,4.332212193415786
"CCOC(=O)N1CCC[C@H](C(=O)O[C@@H](C#N)C2CC2)C1
",1.70028,0.737995177176,3.3375841061221583
"COC(=O)c1cccc(NCCCc2nc3ccccc3n2C)n1
",2.7996,0.55411695012,2.2010916668662723
"COc1ccc(Cl)c(NC(=O)C(=O)N(C)Cc2ccc(Cl)cc2)c1
",3.5991,0.8194133805480001,1.979527209584424
"Cc1cccc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1
",4.23572,0.803479012969,2.6335477343763003
"CCOc1cccc2cc([C@H](C)[NH2+][C@@H](C)c3nc4ccccc4n3C)oc12
",4.1038,0.539159314821,3.7279336132280823
"CC[C@H](c1ccncc1)N(C)C(=O)c1cnc([C@H]2CCCO2)s1
",3.6129,0.818237808786,3.5794062655227377
"Cc1cccc(CNC(=O)c2[nH]nc(C3CC3)c2Cl)c1
",3.17892,0.89496549,2.3839234876991298
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)CC2CCCCCC2)C1
",3.7847,0.566526670041,2.8906474112008844
"C[C@@H](CNC(=O)Nc1ccccc1-n1cccn1)c1ccccc1
",3.7975,0.7282927539030001,2.4470404902939915
"Cc1nnc2ccc(C(=O)NC[C@@H]3C[C@]34CCc3ccccc34)cn12
",2.67162,0.798905997622,3.8408920612600017
"CCc1nc2n(n1)CCC[C@H]2NC(=O)CN(C)S(=O)(=O)CC
",0.0731,0.8183534164599999,3.3540810434907318
"COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1
",2.6093,0.738778303497,2.862905364118328
"O=C(CCNC(=O)c1ccc(F)cc1F)Nc1cccnc1Cl
",2.7718,0.818079948224,1.9480635710507563
"Cc1cccc(OCC(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1
",3.25112,0.8840348523479999,2.2456168680753272
"C[C@H]1CCC[NH+](CCCNC(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)C1
",1.7952,0.621254175409,4.26201368650138
"c1c[nH]c(C[NH+]2CCC(n3cc(-c4ccsc4)nn3)CC2)n1
",1.1497,0.76864375434,4.031991888655289
"Cc1ccc2c(c1)CCN2C(=O)N[C@@H](C)c1ccc(N2CCCC2=O)cc1
",3.95512,0.866769631427,2.6561185432468903
"COc1ccc([C@H](C)C(=O)NC[C@@H](C)Oc2ccccc2F)cc1
",3.5215,0.8248310464890001,2.7035223943366464
"COc1cccc(C(=O)Nc2ccnn2C[C@H]2CCOC2)c1F
",2.3196,0.919654451665,2.9046470396973882
"C[C@H](CNC(=O)NCCC(=O)NC1CCCCC1)N1CCc2ccccc21
",2.5758,0.6870935639110001,2.729419565301759
"Cc1nnc(C[NH+](C)Cc2nc3c(F)cccc3[nH]2)n1C
",0.35382,0.744806867184,4.006006665275908
"CCC(=O)N1CCc2ccc(O[C@H](C)C(=O)NCc3ccc(F)cc3)cc2[C@@H]1c1cccc(F)c1
",4.9326,0.501485873995,3.0403784574361334
"CNC(=O)[C@@H](C)NC(=O)c1cccc(SCC#N)c1
",1.16658,0.80135264937,2.7148712452131054
"COC[C@@H]1CCC[NH+]1Cc1cc2ccc(C)cc2nc1-c1ccc(OC)cc1
",3.41252,0.7006250356910001,3.9224814187189483
"CCc1cccc(NC(=O)C[C@@H](C)NC(=O)c2ccccc2)c1
",3.3961,0.841903754305,2.1385585835381637
"O=C(Cc1cccnc1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
",3.3541,0.7213986647949999,3.367211458327036
"COc1ccccc1[C@H](C)N[C@@H](C(=O)N1CCOCC1)C(C)C
",2.2292,0.875377711091,2.8429071833549044
"CN(C)C(=O)[C@@H]1CCCN(C(=O)Nc2cncc3ccccc23)C1
",2.5669,0.920204542271,2.6919492233256666
"COc1cc(/C=N/NC(=O)CSCc2c(Cl)cccc2Cl)ccc1O
",4.0911,0.5232940227480001,2.2658646427700493
"COC[C@H]1CCCN(C(=O)c2c[nH]nc2-c2ccccc2F)C1
",2.7144,0.938623152214,2.9999757110260585
"O=C(NCCOc1ccc(F)cc1F)N[C@H]1CCCC[C@H]1CO
",2.1939,0.7033093772840001,2.9092148830590467
"CCOc1ccc(C(C)=O)cc1NC(=O)N1CCCC[C@@H]1c1cccnc1
",4.442,0.7589253876279999,2.5817736881020363
"Cc1cc(C)c2c(c1)C(=O)C(=O)N2CCOc1ccccc1Cl
",3.56514,0.7861267031550001,2.1269299172046026
"CCOC(=O)NNC(=O)c1sc(-c2ccccc2)cc1OC
",2.8146,0.843802619676,2.1642322901892377
"CCc1cc(CNC(=O)CS(=O)(=O)C2CCCC2)on1
",1.2106,0.863000076267,2.658045190995834
"C=CCCCOC(F)(F)C(=O)[O-]
",0.3119,0.445308213649,3.5318338691001445
"CC[C@@H](C)n1ncc(C(=O)N2CCC(C(=O)NC)CC2)c1C1CC1
",2.3297,0.900840986608,2.977364546238048
"Cc1cc(NC(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1Br
",3.34302,0.870255473687,2.6861541089339465
"COC(=O)c1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1F
",3.2646,0.8390536664980001,2.8500504791062897
"COc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)CC2=O)cc1
",3.4793,0.885596929534,2.326261559843253
"O=C(OC[C@@H]1CCCO1)c1ccc(C(F)(F)F)nc1
",2.4362,0.7947161338330001,2.682430098623847
"Cc1ccc(C[C@@H](C)NC(=O)c2c(C)nn(CCCl)c2C)c(C)c1
",3.71658,0.786625894671,2.8142596618916262
"COc1cccc([C@@H]2Nc3c(C)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@H]32)c1
",4.73832,0.4773639725,3.483779371514818
"CCc1nn(C)cc1C[NH2+]Cc1ccc(N2CCOCC2)cc1
",1.0827,0.879265528882,3.181334262066831
"OC[C@H]1CC[NH+](C2CCCCCCC2)C1
",0.9964,0.710978276148,4.638805555408764
"C=CCn1c(COc2ccccc2F)nnc1Sc1nc2ccccc2o1
",4.4746,0.420289967995,2.4751022033180607
"Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C(=O)N1CCCCCC1
",4.76512,0.755007773572,2.036572109006281
"COC(=O)COc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1Br
",1.9437,0.432078363841,2.6115187418021417
"COCC[C@@H](C)C(=O)Nc1ccc2c(c1)CCO2
",2.2326,0.872336287401,2.555419854377337
"CCc1nc(CC)n(C[C@@H](O)COc2cccc(Br)c2)n1
",2.6053,0.8281129050920001,2.855332610517108
"CC(C)CC(=O)N1CC[NH2+][C@H](C)C1
",-0.1734,0.657358351062,4.235093150598513
"Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1C
",4.49814,0.610890887531,2.9082684173727635
"CS(=O)(=O)N1CCC(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
",1.6496,0.626343460617,2.17151801109061
"CS[C@H](CNC(=O)NCCNC(C)=O)c1cccc(Cl)c1
",2.1794,0.6735807379600001,2.8839413863117405
"CCOc1cccc(CNC(=O)c2cccc(C#N)c2)c1
",2.88698,0.908310997938,1.7309397742783244
"O=[N+]([O-])c1c[n+]([O-])n(-c2ccc3c(c2)OCCO3)n1
",0.1851,0.33974506054,3.2079027896783625
"C[C@@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccc(F)cc1
",2.755,0.699599249854,2.295058263139957
"COc1ccc([C@H]2C[C@H]2C(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(OC)cc3)[C@@H](C)C2)cc1
",3.6703,0.658432586514,3.5607365573859475
"O=C([C@H](O)c1ccccc1)N1CC2(CC2)c2ccccc21
",2.7984,0.912254243518,3.1674920699631954
"CNC(=O)c1cccc(C[S@@](=O)CC(=O)NCc2cccs2)c1
",1.6728,0.804119066811,2.799171364603252
"C[C@H]([NH2+]C[C@]1(C)CCCO1)c1nc2ccccc2s1
",2.4898,0.931324542821,4.134210121388105
"CC1(C)CS(=O)(=O)N(c2ccc(C(=O)NCc3ccccn3)cc2)C1=O
",1.7142,0.886988865749,2.4026429510021234
"Cc1cc(C)cc(C2=CCN(C(=O)Nc3cn(C)c(=O)cc3C)CC2)c1
",3.63176,0.8748185883949999,2.6171852586944286
"CCOC(=O)Cn1nc(SCC)n2c(=O)c3c(nc12)-c1ccccc1C[C@]3(C)CC
",3.4569,0.434233299994,3.423550730031176
"CCc1c(C)nc2n(c1=O)[C@@H](CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CS2
",4.8273199999999985,0.496566842621,3.249426607700625
"N#Cc1ccc(OC(=O)C[C@H]2CCCO2)cc1
",2.03278,0.592416621615,2.5546170624930387
"COc1ccc(Cl)c2sc(N3CCN(C(=O)Cc4cccs4)CC3)nc12
",3.9111,0.635553156218,2.3425814894636603
"O=C(NCc1ccnc(-n2ccnc2)c1)c1ccc(CN2C(=O)CCC2=O)cc1
",1.8463,0.653420608638,2.3470253610816645
"Cc1cc2cc(C(=O)NC[C@@H](c3ccc(F)cc3)[NH+](C)C)ccc2o1
",2.49592,0.748178434967,3.40027606533776
"CC[C@@H]1CCc2c(sc(=O)n2CN2CCC(C(=O)N(C)C(C)C)CC2)C1
",2.9610000000000003,0.782563906653,3.306763329613787
"CC[NH+](c1ccc(NC(=O)N2CCC[C@H](C)C2)cc1)C(C)C
",2.8951,0.8743443909299999,3.8618809078578655
"NC(=O)C[C@@H](NC(=O)c1c(F)c(F)cc(F)c1F)C1CCOCC1
",1.6434,0.632312988744,3.147227709228903
"CC(C)c1cc(C(=O)NCCNC(=O)c2ccc(Cl)cc2)n(C)n1
",2.3567,0.787415352964,2.1368929438501585
"CN(Cc1ccccn1)C(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
",3.7337,0.7583467797310001,2.370171675737081
"O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1
",1.8917,0.869108215377,1.7915223427297755
"COc1ccc(-c2nnc([S-])n2CC(N)=O)cc1
",0.3448,0.822588606943,2.699458195222684
"CCOC(=O)C1(C)CCN(C(=O)C[C@H](C)c2ccccc2)CC1
",3.372,0.7672664391940001,2.665357507354731
"CCOC(=O)[C@H]1CCCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)C1
",3.2835,0.529458572889,2.9916562787269907
"CC[C@@H](CSC)N(C)C(=O)c1cccc(OC(C)C)n1
",3.0824,0.7658061593619999,3.206552199644131
"O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccccc1OC(F)F
",1.4147,0.840254886615,4.479165170127854
"CCc1nn(C)cc1CNC(=O)NCc1cc2ccccc2[nH]1
",2.4632,0.6764876372130001,2.5152726401067014
"Cc1ccccc1[C@@H](C)NC(=O)CCNS(=O)(=O)c1ccccc1
",2.54082,0.807422691409,2.2609370230150017
"CCCn1nccc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",3.107,0.669811434646,2.229339641652329
"C[C@H](CCO)CNC(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",3.3191,0.728862913048,2.8457317862008846
"CCCCOc1ccccc1NC(=O)c1cnc([C@@H]2CCCO2)s1
",4.4258,0.721376173052,2.7880415891950925
"C[C@@H](SC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1)C(=O)NC1CC1
",2.6674,0.8469383622519999,4.132952871224727
"C#CCNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
",3.3708,0.593829024485,2.222707005407413
"O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2
",4.5838,0.569306484164,3.91164931358559
"C[C@@H](OCc1ccccc1)C(=O)NC[C@@H]1Cc2ccccc2O1
",2.7116,0.887949571736,2.716515241621265
"O=[N+]([O-])c1cccc(N[C@@H]2CCCc3cccnc32)c1
",3.4793,0.668832630255,2.68066899893679
"Cc1cccc(CNC(=O)c2ccc(Cc3c(C)noc3C)o2)c1
",3.71366,0.754701232608,2.222001808514904
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)NCCSCC(C)(C)O)C2
",0.3879,0.544435357595,5.6405662354252675
"CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1
",2.9597,0.7535210089409999,2.0008534190489917
"CCc1ccc(N2C[C@H](C(=O)NCCC[NH+](C)C)CC2=O)cc1
",0.2527,0.725500193925,3.321524574662424
"CN(C)C(=O)c1ccc(C[NH+]2CCC[C@H](n3cccn3)C2)[nH]1
",0.333,0.8746221847750001,4.712122017567829
"CCc1ccc(-c2ccc(C(=O)N[C@H]3CCCn4nc(CC)nc43)o2)cc1
",3.9278,0.719446719245,3.019562168852054
"CCOc1ccc([C@H](C)[NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC
",2.6491,0.606279232385,3.719396537621338
"CCN(CC)S(=O)(=O)c1ccc(CNc2ccc(Cl)c(C#N)n2)cc1
",3.24928,0.785816826165,2.346812440190021
"N#Cc1ccc2ncc(CN(C[C@H](O)c3ccc(F)cc3)C3CC3)n2c1
",3.04308,0.733705320202,3.1571866144370735
"Cc1nc(C(=O)N2C[C@H](C)CC[C@H]2C)cs1
",2.71212,0.7498878168909999,3.068832100764367
"CC(=O)Nc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2c(C)cccc2C)c1
",4.69174,0.299763778214,2.200966188576862
"COc1cc(Cl)c([C@H]([NH3+])c2ccc(C)cc2F)cc1OC
",3.1360200000000003,0.930097145672,3.0558924403393837
"CCCN1C(=O)[C@H](CC(=O)N2CCC(C)CC2)Sc2ncccc21
",2.9475,0.8324508554019999,2.9923008070360737
"Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)CC(C)C)C2
",0.5008199999999999,0.884709551651,4.414228387021164
"CCc1cnc(CNC(=O)NCCNC(=O)C2CCCC2)s1
",1.8111,0.673628142369,2.3640574231208227
"Cc1ccc([C@H]2OCC[C@H]2CO)cc1F
",2.20402,0.812812560275,3.112860350613559
"Cc1cccc(Cl)c1NC(=O)c1scnc1C1CC1
",4.23462,0.882488660464,2.4343726009991187
"COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnc2onc(C)c2c1
",2.05652,0.535534974705,2.672652502614831
"Cc1cn([C@@H]2CCO[C@@]3(CCSC3)C2)nc1I
",3.02332,0.709443819848,4.921855597285413
"CCC(=O)N(C)c1ccccc1C(=O)Nc1ccc(F)c(C)c1
",3.75922,0.906517454276,1.99901449824856
"C[C@@H]1CC[C@@]1(SC1CCCCC1)C(=O)[O-]
",1.9709,0.7438261324969999,4.163506504459713
"CCc1c(C)sc(NC(=O)Cc2ccccc2)c1C(N)=O
",2.89902,0.883723843677,2.0025706761350857
"CC[C@H](NC(=O)c1cc2ccccc2c(OC)n1)c1c(C)nn(C)c1C
",3.47484,0.746558348741,2.9339210219214813
"CCCn1ccc2ccc(NC(=O)[C@@H]3CCCN(CC(F)(F)F)C3)cc21
",4.2641,0.82235417048,2.8066265540605753
"CC(C)C[C@H]1CO[C@@H]2[C@H](CCC2(C)C)[NH2+]1
",1.5519,0.745024767644,5.153037572087287
"O=S1(=O)C[C@H](Cl)[C@@H](Sc2ccc(C(F)(F)F)cn2)C1
",2.5969,0.779444954218,3.751028599380701
"CCN(CCC#N)S(=O)(=O)c1ncn(C)c1Cl
",0.99778,0.81487790417,2.8160450433790167
"Cc1ccc(CN(C)C(=O)C[NH+](C)[C@H](C)c2cc(F)ccc2F)o1
",2.10052,0.880153599879,3.929740576797125
"C[C@H]1CCN(CCCN2C(=O)NC(C)(C)C2=O)c2ccccc21
",2.7207,0.865115431995,2.9194841900470383
"Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H](C)c3ccc4c(c3)CCC(=O)N4)cccc2c1=O
",5.14412,0.43109118693,2.9264755987111304
"CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1CC(N)=O
",4.0752,0.7633220592159999,2.097236520457578
"COc1cccc(C[C@H]2CN(C(=O)CCn3c(C)cccc3=O)CCO2)c1
",2.02552,0.784424821231,2.7952508109791587
"CCc1nn(C)c(Cl)c1C[NH+]1C[C@H]2CC=CC[C@@H]2C1
",1.6168,0.8426795035279999,4.874814270572254
"CN(CCCO[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12)c1ccccc1
",2.926,0.638627635072,4.036980161264434
"C[C@H]1CN(c2ccc(O)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
",0.9167,0.703010405848,3.0716272641171845
"CCc1ccccc1NC(=O)N1CCO[C@H](c2ccccc2F)C1
",3.9935,0.892817045548,2.5428000889561986
"C[C@@H]1C[C@H]1c1ccc(/C=C2\SC(=S)N(CC(C)(C)C[NH+](C)C)C2=O)o1
",2.7749,0.605716076817,4.327931412057139
"CN(CCn1ccc(N)n1)C[C@H]1CCC[NH+]1C
",-0.9258,0.731180623609,4.769576780683165
"CCOC(=O)C[C@H](C)CNC(=O)N1CC[C@H]([NH+]2CCCC2)C1
",0.0383,0.699855484007,4.4848212731509545
"CC(C)[C@H]1CN(Cc2cccc(O)c2)C2(CCCC2)C[NH2+]1
",2.1086,0.898038249852,4.350920531501656
"O=C(c1ccccc1)N1CC[NH+](C[C@@H](O)COc2cccc3ccccc23)CC1
",1.6204,0.6773303891689999,3.388041295608005
"Cc1cc(C[NH+]2CCN(C)C(=O)C2(C)C)oc1C(=O)[O-]
",-1.41298,0.780212494497,4.837614512174367
"COc1cc(CN(C)[C@@H]2CCc3ccccc3C2)c([N+](=O)[O-])cc1O
",3.2983,0.654824613233,2.8501960653377605
"COCc1cc(C(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)no1
",0.8041,0.881028620457,3.3221871617985963
"CSc1cccc(NC(=O)C(=O)N2CCN(c3cccc(C)c3)CC2)c1
",3.00422,0.660533532258,2.0866989281330994
"Cc1ccc(F)c(CC(=O)N2CCO[C@H](COCc3ccccc3)C2)c1F
",3.25992,0.765273845329,2.7640861756145227
"CC[C@H](OC1CCCC1)C(=O)N1CCOC[C@@H]1C1CC1
",2.3616,0.776956730336,3.4394828768251404
"Cc1nc(-c2cc3c(s2)CCN(C(=O)C[C@@H]2CCCO2)C3)cs1
",3.63382,0.828329758184,3.106406104513169
"C[C@@H]1CC(C(=O)NCCCO[C@@H]2CCOC2)C[C@@H](C)O1
",1.5018,0.7587401624789999,3.518517888647158
"CCNC(=O)N1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1
",3.3106,0.8890032124789999,2.0840976869331627
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCc1cccs1
",3.5148,0.771280697288,2.3929115350701124
"Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)CC1
",1.92856,0.821744519262,3.8194187852317887
"CC(C)CCCCNC(=O)[C@@H]1CCCN1S(C)(=O)=O
",1.3529,0.727669360522,2.5551239601452327
"COc1ccc(-c2n[nH]cc2C(=O)N(C)C[C@H]2CCCO2)cc1
",2.3363,0.920465813843,2.986612074662423
"CC(C)(C)c1ccc(C(=O)Cc2ccccc2)cc1
",4.4095,0.707853902849,1.5569418317683503
"COc1ccc(OC)c(-c2cc(C(=O)N3CCC[C@@H](OC)C3)no2)c1
",2.6098,0.826039538758,2.7209278715597063
"C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)c2cc(F)ccc2C(=O)N1
",0.4267,0.806219587485,3.5751157123975883
"COc1ccc([C@H](C)[NH2+][C@H](C)c2ccccc2N(C)C)c(OC)c1
",3.1554,0.836124501874,3.591316079755705
"COc1cc(C)c(CN2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1OC
",3.86872,0.423201250767,2.30322035649562
"NC(=O)[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",2.0677,0.686443445688,2.723467021021857
"C[C@@H]1C[NH+](C)[C@H](C)C[C@H]1NCc1ccc(C(=O)NCC[NH+]2CCCC2)cc1
",-0.5037,0.540591917697,5.203907606203378
"C[C@@H](Oc1cccc(F)c1)C(=O)N1CCCC[C@H]1CNS(C)(=O)=O
",1.5233,0.8445390330670001,2.9743860098256363
"Cc1cccc(N2CCN(C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C
",2.2902400000000003,0.619059309567,2.073692271948575
"CC(C)C(=O)Cn1nnc2ccccc21
",1.6564,0.768074827695,2.1725353166061154
"Cc1cc(OCCO/N=C(/N)c2ccc(C#N)cn2)ccc1C(C)C
",3.1010000000000004,0.357674300115,2.572671675737082
"C[NH+](C)C[C@@H](O)CNC(=O)c1ccccc1Br
",-0.3157,0.723165083896,3.5349328634622563
"Cc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.33462,0.833178145189,2.5475251841975624
"COc1cccc(N2CC[C@H](CNC(=O)NCc3ccc(Cl)cc3)C2)c1
",3.6743,0.789796702236,2.4046205603830195
"CCCNc1cccc(Cn2nc(C)c(C)c2C)n1
",3.07356,0.885170869866,2.295187405062979
"C[C@H]1C[NH2+]CCN1C1CCCCC1
",0.5866,0.642385271858,4.169610837122518
"CC[C@H](CCO)NC(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1
",2.1671,0.705574718581,2.8117262977280184
"COc1ccc([C@@H](CNc2ncccc2C#N)c2c[nH]c3ccccc23)cc1
",4.6871800000000015,0.494894725918,2.734944011454441
"Cc1nn(CC[C@H]2CCC[C@]2([NH3+])C(N)=O)c(C)c1Cl
",0.8095399999999999,0.871095153971,4.1597181921408835
"COC(=O)c1cc(-c2csc(NC(=O)c3cccc(OC(F)F)c3)n2)c[nH]1
",3.7785,0.603410145004,2.4136893221619093
"CC[C@@H](C)C(=O)OCC(=O)NC(C)C
",1.1003,0.6864823951189999,2.3979067335345743
"CCNc1nc(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cs1
",0.3703,0.747869562993,4.199232799841727
"O=C(C[C@H]1CCCc2ccccc21)NCCCn1ccccc1=O
",2.8648,0.824536304152,2.6473745562280584
"O=C1C(c2ccccc2)=Nc2cc([N+](=O)[O-])c(O)cc21
",2.6175,0.6667727588769999,2.519531729457372
"CCCc1cc(C(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)sc1C
",2.28472,0.750584932613,3.0849153713657187
"Cc1cccn2c(=O)c(C(=O)N3CCc4ccc(F)cc43)cnc12
",2.34492,0.6913456180609999,2.3587773741257654
"CC(C)([C@@H]([NH3+])c1ccc(Cl)cc1F)N1CCOCC1
",1.8729,0.927820774327,3.4961724286450595
"C[C@@H](c1nc2ccccc2n1C(F)F)[NH+](C)Cc1nnc(C2CC2)n1C
",2.2132,0.734467598219,4.142195457537039
"CC[C@](C)([NH2+]CC(=O)Nc1c(C)n[nH]c1C)C(=O)[O-]
",-1.55296,0.61349767422,4.37022739905926
"O=C(Nc1cccnc1)C1CCN(C(=O)c2ccc(-c3n[nH]c4ncccc34)[nH]2)CC1
",2.8389,0.470096399714,2.687487473678475
"COc1ccc(CCNC(=O)N[C@H]2CCC[C@@H](O)C2)cc1
",1.8404,0.7804771790170001,2.639909203890163
"COc1cc(/C=C2/SC(=S)N=C2[O-])ccc1OC(=O)c1cccc(C)c1
",3.35422,0.448771347338,2.7463675295058105
"O=C1NC(=O)/C(=C/c2ccc(F)cc2F)S1
",2.2887,0.768524752349,2.353334139683996
"COc1ccc(C)cc1NC(=O)C(=O)NCc1csc2ccccc12
",3.4732199999999995,0.689746160703,2.0714178667291883
"CCc1nnc(NC(=O)COC(c2ccccc2)c2ccccc2)s1
",3.8452,0.6786401185609999,2.1367085596750623
"COC(=O)[C@]1(F)CCN(C(=O)CCc2ccccc2Br)C1
",2.4953,0.7765614674410001,2.9946199009005987
"C1C[C@@H](Nc2nc(C3CC3)ns2)C[C@]2(CCSC2)O1
",2.8821,0.921979649695,4.537719630868904
"C[C@@]12CC[C@H]3[C@@H]4CCC5(CC4=CC[C@@H]3[C@@H]1CC[C@@H]2O)OCCO5
",3.6631,0.674213756165,4.835486283912932
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1CN(C)C(=O)OC(C)(C)C
",2.2693,0.799770369007,3.6641012498001433
"Cc1c(CCC(=O)N(CC(=O)N(C)C)c2ccccc2)cnn1C
",1.78252,0.8179341814550001,2.3591027340599493
"COc1ccc(N2C(=O)CN(CCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",1.7521,0.770820877315,3.0415998588898887
"O=C(NNC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1
",3.8314,0.697025265305,2.1824908219248838
"CN(C(=O)CCNC(=O)c1ccoc1)C1CCCCC1
",2.1906,0.900398501745,2.270702030209252
"CN1CC[C@@H](NC(=O)[C@H]2CCC[NH+]2Cc2ccc(F)cc2)C1=O
",-0.2801,0.829466175505,4.426242482859887
"C[C@@H](NC(=O)[C@H]1CCCO1)c1ccc(C(F)(F)F)cc1
",3.0616,0.916683897646,2.7652067634648176
"COC(=O)c1c(NC(=O)c2csc(-c3ccccc3)n2)sc(C)c1C
",4.5273400000000015,0.65351475759,2.12868288452829
"COC(=O)Cc1ccc(C[NH+]2CC[C@@H]3CCCC[C@@H]32)s1
",1.811,0.8647000896070001,4.636737587097529
"Cc1cc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)ccc1N1CCCC1
",4.12492,0.7924024702670001,2.6956918121632185
"CCOC(=O)c1c(NC(=O)N/N=C\CC(C)C)sc2c1CCC2
",3.5669,0.461524684879,2.641967897973833
"Cc1c(C(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)cnn1-c1ccncc1
",0.51522,0.881288116902,4.453765539235329
"O=C(c1ccn(CCc2ccccc2[N+](=O)[O-])c1)C1CC1
",3.2317,0.457168165577,2.4582702175638502
"O=C(NCc1cc(=O)[nH]c2ccccc12)c1ccc(OCC(F)F)nc1
",2.497,0.707490550385,2.378196017530188
"Cc1cccc(S(=O)(=O)[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1
",3.58842,0.888538031901,2.4794341590296707
"Cc1cccc2c(=O)n(Cc3cn4ccccc4[nH+]3)cnc12
",1.82002,0.569363315641,3.3371786456482955
"CSc1ccc(NC2=CC(=O)CCC2)cc1
",3.4573,0.793282010045,2.420169880030606
"[NH3+][C@H](c1ccccc1)c1cscc1Br
",2.8419,0.861736021606,3.63934057968842
"Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)cc2C=O)cc1
",4.7381199999999986,0.612651743129,2.1589406867260923
"CCC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1
",2.2958,0.772257982791,3.912063922480616
"Cc1nonc1CC(=O)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1
",2.28812,0.7075355221680001,2.4183590882177843
"Cn1ncc2c(SCc3ncc(-c4ccc(Cl)cc4)o3)ncnc21
",3.964,0.392412400471,2.4670897270669414
"C[C@@H]1CCc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2C1
",3.7131,0.7648348160780001,3.0558916967671994
"CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)F)c1
",3.2296,0.699891836823,3.1081067310687907
"C[C@H]([NH2+][C@H](C)[C@H](O)Cc1ccccc1)c1occc1Br
",2.6586,0.846982354439,4.103127706460923
"Cc1ccc(NC(=O)CC2CCCC2)c(OC[C@@H]2CCCO2)c1
",4.0716199999999985,0.828293967601,2.5288788944098406
"CC[C@H](Nc1cc(C(N)=O)ccn1)c1ccc(F)cc1F
",3.0219,0.8797677589749999,2.7093270627043147
"C[C@@H](C1CC1)N(C(=O)CN1CCOC[C@@H]1C1CC1)C1CC1
",1.8867,0.753952823528,3.4975550129087316
"O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCc2cc(F)ccc2C1
",2.6252,0.801655533939,2.8004685271189853
"Cn1nccc1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
",3.4809,0.7190859878329999,2.520634653146713
"CC[NH2+][C@@H](Cc1cccc(C)c1)c1cc(F)c(C)cc1F
",3.4487400000000004,0.850013203558,3.4922291847202285
"Cc1cccc(C(C)(C)NC(=O)NCC(=O)NCC(C)C)c1
",2.30152,0.7557595436169999,2.2108485201593773
"[NH3+][C@H]1CCC[C@H]1c1ccc(Cl)s1
",2.2795,0.725421379569,4.219711715001578
"CSc1nc(-c2ccccc2)c(NC(=O)c2ccccc2Cl)s1
",5.4377,0.6106581177489999,2.0553474652815265
"COC(=O)N1CCN(C/C(C)=C/c2ccc(OC)cc2)CC1
",2.4825,0.856081964133,2.0573891140105776
"O=C(c1nnn(-c2cc(Cl)cc(Cl)c2)c1CSc1ncccn1)N1CCCCC1
",4.2825,0.410051437679,2.588975361081665
"COCc1n[nH]c2c1[C@@H](c1ccco1)C(C#N)=C(N)O2
",1.3672799999999998,0.881987631179,3.7056520646913635
"O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1OC1CCCC1
",2.3276,0.673071373328,2.192536899543203
"Cc1ccc(C[NH+]2C[C@@H](CO)CC[C@@H]2C)cc1F
",1.30982,0.842171523202,4.467083106292169
"COC(=O)c1ccc2c(=O)nc3n(c2c1)C(=S)S[C@H]3C(=O)N[C@@H](C)c1ccccc1
",2.9814,0.48875664834,3.4816265392731074
"C[C@@H](C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",1.39368,0.8533820876289999,2.759417246964677
"CCOc1ccc2[nH]c3nc(SCc4cccnc4)nnc3c2c1
",3.5921,0.546884726852,2.429041471378968
"O=C(CNCc1cccc2ccccc12)Nc1ccc(Cl)c([N+](=O)[O-])c1
",4.1297,0.485837524413,1.981879801313971
"Cc1nn(CC(C)C)c(Cl)c1C(=O)N[C@H](C)c1cccc(Cl)c1
",4.64532,0.812269901205,2.6159550027021243
"CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)CC1(O)CCCC1
",2.5874,0.822241253786,3.0098148958883977
"[NH3+]C1(C(=O)N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)CC1
",0.6298,0.873875289689,3.5815974252478844
"Cc1cccc(OCCNC(=O)N2CCN(c3cnccn3)CC2)c1
",1.69562,0.845044371401,2.138739961150298
"COc1ccc(-c2noc(CC[NH+]3CCCN(c4ncccn4)CC3)n2)cc1
",0.8729,0.689021813316,3.684013673969418
"CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccn2)c(=O)n3CCc2ccccc2)CO1
",3.7029,0.478532621262,2.6964285091339453
"CC(C)COCCNC(=O)Nc1cccc(-c2nnco2)c1
",2.5307,0.765976799611,2.3312640165274168
"COc1ccc(N[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1Cl
",1.7945,0.872171708761,3.0605495996080068
"CC[C@H](C)NC(=O)[C@H](Sc1nc2sc(C)c(C)c2c(=O)n1C)C(C)C
",3.64324,0.5966843596220001,3.3079722741800914
"CCOC(=O)N1CCC([NH2+]CC(C)(C)c2ccc(Cl)cc2)CC1
",2.8019,0.890569494358,3.1010652537430663
"Cc1ccc(CNC(=O)CCc2nc(-c3ccsc3)no2)cc1
",3.35552,0.7395006357100001,2.094146661607589
"O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCNC2=O)cc1
",2.5016,0.8321555883849999,2.0198497193835774
"C[C@H](Sc1nnnn1-c1ccccc1)C(=O)N(C)Cc1cccc(F)c1
",2.9406,0.617906928694,2.5824103150607733
"CC(C)C[NH+]1CCC(N[C@H](C)c2nc(-c3ccccn3)no2)CC1
",1.4855,0.84794303345,4.130705105678609
"COCCNc1nc(C2CC[NH+](C)CC2)[nH+]c2c1CN(C(C)=O)CC2
",-0.7493,0.7173817492260001,4.515626750802862
"Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1
",2.13342,0.655142545814,2.37732716004728
"Cc1nc([C@@H]2CCCN(C(=O)c3cccc4ncccc34)C2)ncc1C(=O)N1CCOCC1
",2.8254200000000003,0.611886698205,2.9223474817020936
"CS[C@H]1CC[C@@H](NC(=O)c2cc3ccccc3oc2=O)C1
",2.8069,0.880159554553,3.0779645885055484
"CCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(OC)cc3s2)cc1
",4.9456,0.406220151791,2.1479912741175
"Cc1nn(CC(=O)NC(C)C)c(=O)c2cc(-c3ccccc3)nn12
",1.39102,0.794129405671,2.3162780393516726
"NC1=NC(=O)[C@@H]([C@@]2(O)C(=O)Nc3ccc(F)cc32)S1
",-0.0779,0.6878834158730001,3.708333994438133
"COc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
",1.9164,0.743113965413,2.721005641717662
"C/C=C\C=C/C(=O)Nc1nc(C)c(SCC(N)=O)s1
",2.09972,0.48012691222,2.8929152157138653
"Cc1ccc(C(=O)[O-])cc1O[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1
",-0.57088,0.799460560283,3.3952982348437377
"O=C(NCc1ccc(C#CCO)cc1)N1CCCC1
",1.3358,0.795135059812,2.0711339784895517
"CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1
",3.3548,0.335696838067,2.065598836331949
"C[C@H]1CCCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1
",1.2068,0.8694313146349999,2.6532553319229533
"Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccccc2Cl)on1
",4.46026,0.660671256788,2.554892038852227
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc(C2CC2)[nH]n1
",1.7487,0.833947045643,3.1992918244899027
"O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCCCC1
",2.9853,0.590313156112,2.4126302991802597
"O[C@H](c1cc2ccccc2o1)[C@@H]1CCC[NH2+]C1
",1.4396,0.83120240546,4.204294165298552
"COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2ccccn2)c1
",5.0156800000000015,0.401785779835,2.411254472833166
"CCOC(=O)[C@@H]1CCCN(C(=O)C[NH+](C)C[C@H]2CC=CCC2)C1
",0.6591,0.5874036968990001,4.28121147694273
"CCc1nc2n(n1)CCC[C@@H]2N[C@H](C(=O)N(CC)CC)c1ccccc1
",2.8747,0.823028496259,3.472009854626436
"NC(=O)Cc1ccccc1NC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",3.0454,0.7703163457860001,2.862798658941225
"COC(=O)c1ccccc1S(=O)(=O)Cc1ncc(C)o1
",1.7435200000000002,0.804569166127,2.3912455856012294
"Cc1noc(C)c1CCCNC(=O)NCC[C@@H]1CCC[C@@H](C)C1
",3.73964,0.730146746762,3.1028629303963253
"Cc1ccc(Cn2nnc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)cc1
",2.3012200000000003,0.391139850193,2.2651386985088173
"C#CCN(C(=O)NOCc1ccccc1)[C@H]1CCS(=O)(=O)C1
",0.9501,0.6562474277100001,3.1716686117289448
"CC(C)NC(=O)C(=O)N1CCN([C@H](C)C(=O)N(C)c2ccccc2)CC1
",0.7067,0.816780072253,2.704231801986488
"c1ccc(N2CCSCC2)cc1
",2.2398,0.651756370031,1.8197454075616852
"Cc1ccc(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H]2CCCO2)cc1Cl
",4.82932,0.782260099744,2.877392908475373
"Cc1ccc(N[C@H](C)C(=O)N(C)CCC#N)cc1Cl
",2.8209,0.895579535248,2.7027456796022467
"C[C@@H](CN1CCN(C(=O)Nc2ccccc2)C1=S)OC(=O)Nc1ccc(Cl)c(Cl)c1
",5.065,0.5770699841260001,3.0136238069542527
"C[C@H]1CCCN(C(=O)N(C)[C@]2(C[NH3+])CCC[C@@H](C)C2)C1
",1.9609,0.831372919208,4.139999699467918
"O=[N+]([O-])c1ccc(Cl)c(OS(=O)(=O)C[C@@H]2CCCCO2)c1
",2.5259,0.465083202344,2.9514222881685037
"CCc1c(C)nc(SCC(=O)NN)[nH]c1=O
",-0.27728,0.229241780285,2.6467352374234654
"CCn1cc(CN2CCO[C@H](c3ccc(F)c(F)c3)C2)cn1
",2.7547,0.865184062741,2.825160494040181
"COc1cccc(OCC(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)c1
",4.9655,0.3894972607410001,2.2355833165578183
"CCS[C@@H]1CC[C@H](NC(=O)N2CCN(c3nc(C)cs3)CC2)C1
",2.95732,0.8945055461929999,3.3720181536346248
"CC1(C)CCC[C@]2(CC1)C[NH+]=C(N)N2
",-0.28600000000000003,0.516035936025,4.998189686110737
"COc1ncc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)cn1
",2.00802,0.7588079723450001,2.894623619145012
"Cc1nnc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n1N
",0.74082,0.595677681556,3.151183757645452
"CCOCC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",-0.6991,0.722142119913,5.439405585260428
"O=S(=O)(Cc1ccccc1F)Oc1ccccc1Cl
",3.3879,0.797062807647,2.01290090288591
"Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",4.269419999999998,0.23450007267,2.462752547327049
"O=C(NCc1nnc2n1CCCCC2)N[C@@H]1CCCC[C@H]1OC1CCCC1
",3.0741,0.8187164304510001,3.3479030837575543
"CC1(C)CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)CCO1
",2.7266,0.873630236303,2.7073381736886333
"O=C(CNC(=O)NCc1ccc([N+]2=CCCC2)cc1)NCc1ccco1
",1.9038,0.667266430912,2.864847505657993
"Cc1cc(C)c2sc(NC(=O)[C@@H]3COc4ccccc4O3)nc2c1
",3.69164,0.7514770671909999,2.7559124635381402
"C[C@H](OC(=O)[C@H](C)CCc1ccccc1F)[C@@H]1CCCO1
",3.5051,0.7361958637980001,3.3998847036007436
"CC(C)(C)CC(=O)NCc1ccnc(OC(C)(C)C)c1
",3.3113,0.902712241028,2.3680017170169823
"COc1ccc(C)cc1[C@@H](C)NC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
",3.3526199999999995,0.840333600943,3.00223199599858
"C#CCNC(=O)N[C@@H](CC(C)C)c1ccccc1OC
",2.7148,0.7799406362260001,2.7497942509261812
"Cc1cc(NC(=O)NC[C@H](O)c2ccccc2F)c2ncccc2c1
",3.53742,0.664569606281,2.6257170373235197
"Cc1[nH]c2nc(NCc3ccc(Cl)cc3)nn2c(=O)c1CCC(=O)N1CCCCC1
",2.93662,0.62328143563,2.687792279607601
"Cc1cnc(NC(=O)[C@H]2CSCN2C(=O)Cc2csc(C(C)(C)C)n2)s1
",3.28822,0.822789296267,3.327317175767634
"COc1ccc(C2=NN(C(=O)CN3C(=O)CSC3=O)[C@H](c3ccc(Cl)cc3)C2)cc1
",3.7217,0.683272960229,2.868392488272935
"Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@@]2(C3CC3)CCC[C@H]12
",1.2106,0.7309162742290001,5.2861344617762285
"C[C@@H]([NH2+][C@H]1CCOC2(CCC2)C1)c1ccc(Br)cc1
",3.1752,0.894465098281,4.609060931235204
"CNC(=O)c1cccc(NC(=O)N2CCC(n3cccc3)CC2)c1
",2.7167,0.906260651748,2.2318040414482123
"O=C(COc1cccc[n+]1[O-])N(C1CCCCC1)C1CCCCC1
",3.1928,0.605407462517,2.6854455512427653
"COC1CCC(CC(=O)N2C[C@H](C)C(=O)Nc3ccccc32)CC1
",3.2031,0.911798207415,2.9683591780767973
"O=C(COc1ccc2c(c1)CCC2)NCc1ccc(C(=O)[O-])cc1
",1.234,0.877171290772,2.2558562153612574
"C[C@H](CCc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(-n2cncn2)cc1
",2.0489,0.570708097628,2.670323884812792
"O=C(Nc1ccc(Cl)nc1)c1csc(-c2ccccc2F)n1
",4.2499,0.699455105115,2.086371708835109
"CCN1CCO[C@H](C[NH2+][C@@H]2CCC[C@H](C(=O)[O-])C2)C1
",-1.4208,0.704160985559,4.864675598183748
"CCOc1ccc(C(=O)O[C@@H]2CCC[NH+](C)C2)cc1
",0.9192,0.834407748839,3.7950399115978968
"CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)N1CCCc3cc(C)ccc31)CS2
",3.12384,0.738120290544,3.2724529193970566
"CNC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2Cl)cc1Cl
",4.0169,0.828156066343,1.9692768599340733
"O=S(=O)(N[C@@H](c1ccccc1)C1CC1)c1ccc(C(F)(F)F)cc1
",4.135,0.842828730205,2.467416993790497
"N#Cc1cccc(CNC(=O)Nc2cnn(-c3ncccn3)c2)c1
",1.85568,0.767626128144,2.366131485308701
"COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccc(Cl)cc1
",5.4221,0.424798015741,2.1735680392667334
"CCC(=O)Nc1ccc(O)c(C(=O)N(C)Cc2nccs2)c1
",2.4694,0.828880477809,2.26592108732547
"Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)Cc1nc(-c2ccccc2)oc1C
",4.92384,0.6693564007549999,3.0666880255138613
"CCn1ncc2c(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)cc(-c3cccs3)nc21
",5.5139,0.318799928182,2.4767407470541
"CN(c1ncccc1C(=O)N1CCC(c2[nH]cc[nH+]2)CC1)C1CCCCC1
",3.0125,0.892450144816,3.332992368848732
"Cc1nnc(N2CCc3nn(C)c(=O)cc3C2)c(C#N)c1C
",0.62152,0.780552913043,2.9151604315877653
"Cc1cccc(S(=O)(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)c1
",4.06492,0.6518979634250001,2.6223528502638835
"CC(C)[NH2+]Cc1cc(F)ccc1N1CCC[C@@H]1C(N)=O
",0.7516,0.849957861904,3.6075282369401664
"COc1ccccc1C[NH+](C)C[C@H]1CCCC(C)(C)[C@H]1O
",1.8971,0.87429614112,4.255931459883619
"O[C@H]1CCC[C@H]1[C@@H]1CCCCC[NH2+]1
",0.6534,0.627896409872,4.787070588203818
"CCc1cc(CSc2cccc(N)c2)n(CC)n1
",3.3399,0.65070748369,2.468199136399156
"O=C(CN1CCN(c2cccc[nH+]2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
",1.8261,0.7185580431899999,2.873712610882288
"Cc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1C#N
",1.0538,0.788233101141,4.049293209195204
"CCc1ccc(NC(=O)n2ncc3ccc(C)cc32)cc1
",3.98732,0.743743103934,2.0942351588937083
"O=C(Cn1cnnn1)NNC(=O)NCc1cccc(C(F)(F)F)c1
",0.2225,0.70444123238,2.4180038717282493
"Cc1n[nH]c(C)c1CCOC(=O)C1(c2cccc(F)c2)CCC1
",3.37324,0.843965210017,2.544581840281525
"O=C(NCc1nc(-c2cccs2)no1)C1CC[NH+](Cc2ccccc2Cl)CC1
",2.5628,0.644789776003,3.32909497430619
"CCC(CC)[NH2+][C@@H]1CCCN(c2cccnn2)C1
",1.1974,0.863054443708,4.1073930531242935
"COCCC[NH+]1CCC(CCc2ccc(C)cc2)CC1
",2.25902,0.7559459762340001,3.3608531959219423
"CC(C)NC(=O)CCc1cc2n(n1)CCC[NH+](CCC(N)=O)C2
",-0.9957,0.631462708443,4.216940199662424
"CCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2C#N)cc1
",3.4827800000000004,0.8040731721250001,2.5424841012455133
"c1cc(NC2CCOCC2)ccc1CCN1CCOCC1
",2.1522,0.903905230736,2.046239224827774
"CC(C)NC(=O)C[C@H](C#N)Nc1ccc(F)cc1
",2.04448,0.842841759434,2.673444713551776
"COc1ccccc1CC(=O)N1CC[NH+](CCc2ccccc2)CC1
",1.2075,0.868753313698,2.985301394237758
"CCOC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C
",2.09462,0.736068531302,3.0393567694281765
"CSc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccccc2)cc1
",5.1041,0.210148833877,3.299937223209815
"O=C([O-])CCCC(=O)Nc1ccccc1F
",0.6844,0.813418085684,2.216323300523157
"C[NH+](CCS(C)(=O)=O)[C@H](CN)c1cc2ccccc2o1
",-0.0081,0.808857655695,4.203978231996284
"CC(C)(C)[NH2+]CCc1nnc(C2(C)CCCC2)s1
",2.2742,0.911863110689,3.934438195222684
"CCc1ccc(CCNC(=O)c2ccnc(C(=O)OC)c2)cc1
",2.4031,0.831955868988,1.89322284989691
"O=C(NCc1ccc(Cl)nc1)N1CCN(c2ccc(F)cn2)CC1
",2.3009,0.865132902723,2.19490303810373
"CC(C)(CO)/N=C/c1ccccc1Cl
",2.5298,0.764956449384,2.5829818002670373
"C[C@H](Cc1ccccc1)C(=O)NCc1nccn1Cc1ccccc1
",3.4264,0.705143221234,2.407385497823082
"COC(=O)C[C@H](NC(=O)c1cc(C)n(C)n1)C1CC1
",0.80002,0.812192953134,2.9224244126339194
"COc1ccccc1C(=O)NCC(=O)N[C@@H](C)c1ncc(C)s1
",2.06732,0.8516460610619999,2.5908738535085782
"C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1ccc(-c2ccccc2)cc1
",3.9409,0.54846601014,2.3960592012317927
"Cc1ccc(C(=O)Nc2ncc3c(n2)C[C@H](c2ccc(F)cc2)CC3=O)cc1
",4.0891199999999985,0.720524372849,2.6528223463512517
"CC(C)C1CCC(C[NH3+])([C@](C)(O)Cc2ccccc2)CC1
",3.0546,0.8500942114769999,3.671006903553119
"COc1cccc(CNc2ccc(OC(F)F)cc2)c1
",3.9087,0.8405213518889999,1.7296307751485234
"O=C(OCCc1c[nH]nc1C(F)(F)F)c1cncc(Br)c1
",2.9855,0.8389971582279999,2.9475038326337604
"Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1S(C)(=O)=O
",2.49232,0.7526811471879999,2.0444144468789838
"Cc1ccc(C)c(CC2(CC(C)C)C[NH2+]C2)c1
",2.4554400000000003,0.820642443063,3.31032477582049
"c1ccc(CCCOc2ccc(-n3cnnn3)cc2)cc1
",2.6739,0.648778673208,1.8433864775750275
"CC(C)Cn1nnnc1SCN1C(=O)c2ccccc2C1=O
",1.6749,0.621289812798,2.399107724432413
"COC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)CC1
",1.3038,0.570004468802,2.1905031926072525
"CC[NH+]1CCN([C@@H](c2ccc(OC)cc2)c2nnnn2C(C)(C)CC)CC1
",1.1366,0.798707766168,3.9090899639314696
"Cc1ccc2[nH]cc(CCn3c(C)c4c(=O)n(-c5ccc(Cl)cc5)[nH]c4cc3=O)c2c1
",4.47474,0.420119436876,2.6329708364695303
"CCOCC/C([O-])=N/S(=O)(=O)N1CCCC1
",-0.4876,0.3754050658120001,3.2445607131105696
"C[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)[C@H](C)C1
",2.6928,0.813051333767,3.2028937977934198
"CC(C)Cc1cc(-c2nn3c(C4CC4)nnc3s2)n(C)n1
",2.6622,0.740314586057,2.934408939858505
"N#Cc1cc(N2C[C@H]3CC=CC[C@@H]3C2)nc2ccccc12
",3.5088800000000004,0.730683821199,3.334652702649469
"O=S(=O)(Cc1cccc(F)c1)N1CCCSC[C@@H]1C[NH+]1CCCC1
",1.1417,0.852463228818,4.153278349825765
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccc(F)cc1Cl)NC1CCCCC1
",1.2014,0.725034689907,4.08664810826469
"Cc1ncccc1C(=O)Nc1ccccc1C(=O)[O-]
",1.0058200000000002,0.899219037493,2.239510191710293
"Cc1ccc(-n2c(SCC(C)(C)O)nc3ccccc3c2=O)cc1C
",3.86554,0.552524767836,2.2296458850060734
"O=C(Nc1ccccc1Cl)Nc1nn(Cc2ccccc2F)cc1Cl
",5.0213,0.641102940255,2.0770089826555136
"CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C1
",3.2298,0.694317581,2.4058821748557726
"CCC(CC)c1nnc(NC(=O)C(=O)N[C@H](C)c2cc3ccccc3o2)s1
",4.0038,0.6020398879550001,3.0171917857938184
"CC(C)n1ncc2cc(/C=C/C(=O)N[C@H]3C[C@H]3C)c(=O)[nH]c21
",1.8433,0.851218828549,3.740556632952444
"Cc1cc(NCCNC(=O)c2ccccc2Cl)n2nc(C)c(C)c2n1
",3.14986,0.6785422188410001,2.3227505768359844
"CCc1ccsc1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",3.6886,0.85798664499,2.180383197173392
"N#CC1=C(N)n2c(sc(=O)c2=Cc2c(F)cccc2Cl)=C(C#N)[C@H]1c1c(F)cccc1Cl
",3.44616,0.586705289265,3.7363903377908194
"CCOc1cc(C(=O)Nc2ncc(C)s2)nn1-c1ccccc1
",3.28822,0.76680549536,2.3118642484983103
"CSCC(=O)NNC(=O)[C@H]1C[C@@H]1c1sccc1C
",1.67042,0.8337657190279999,3.407471932526833
"CCCCc1nc(-c2cccc(Oc3ccc4nnc(C)n4n3)c2)no1
",3.61762,0.510840036422,2.4881483153745907
"COCc1nc2nnc(-c3ccnc(N4c5ccccc5C[C@@H]4C)n3)c(C)n2n1
",2.51382,0.525622318496,3.3394438166164075
"N#Cc1ccc(NC(=O)[C@@H]2SCCc3ccccc32)cc1Cl
",4.18078,0.8640915406649999,2.9479165379962247
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)C1
",1.9117,0.7819196762459999,4.182977498367668
"CCCS(=O)(=O)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
",2.8066,0.7648030478569999,2.2296306511278883
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1
",3.92132,0.537162063017,2.2078069477876423
"CC(=O)OC1=C(C(C)=O)N(C(C)=O)S(=O)(=O)c2ccccc21
",1.0581,0.7650256474160001,2.9099031980355634
"O=C(C[C@@H](c1ccco1)n1cccc1)Nc1cccc(Cl)c1
",4.3527,0.728656595128,2.7451672934907307
"COc1ccc(N2C(=O)[C@H]3CCCN3[C@H]2c2cccc(Br)c2)cc1Cl
",4.6209,0.692670548859,3.12094675462922
"O=C(NO[C@@H]1CCCCO1)c1ccc(CSc2nc3ccccc3[nH]2)cc1
",4.0432,0.478174278915,2.8222701866035336
"CCOC(=O)C1(C)CCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
",3.4851,0.80223147499,2.308408426812093
"CC(C)c1noc(CCCC(=O)N[C@@H](C)c2ccccn2)n1
",2.7881,0.8450698063779999,2.763734120413808
"CC(C)(C)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O
",2.4467,0.830244955888,2.672002124073529
"CCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(Cl)cc2)O3)cc1
",5.0407,0.496509584989,2.2619438494193456
"Cc1ccc(N2C[C@@H](C(=O)NC[C@H](O)c3cccc4ccccc34)CC2=O)cc1C
",3.65934,0.66605821803,2.8713646388206198
"Cn1cc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)cn1
",2.3806,0.8701952096109999,2.1287761366101967
"CCCCN1C[C@H](C(=O)N2CC[NH+](C)CC2)CC1=O
",-1.0081,0.746150131965,3.956775236504834
"O=C1NC2(CCCC2)C(=O)N1Cc1ccc(Br)s1
",2.8752,0.8418653502750001,2.905374605508559
"COc1ccc(CC(=O)NNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
",1.84644,0.573347275112,2.1291908289368244
"Cc1ccc(-n2nnnc2SCc2nc(-c3cc(Br)cs3)no2)cc1C
",4.4454400000000005,0.398680292673,2.6155925663867383
"CC1(C)CCCN1C(=O)Nc1ccc(F)c(C#N)c1
",3.10368,0.833378989847,2.4532199494416784
"CC/[NH+]=C(/NCc1ccc(Cl)cc1Cl)NCC1([O-])CCC1
",0.4121,0.553088176011,3.755152373747819
"Cc1noc(CN2CCN(c3cc[nH+]c(C(C)(C)C)n3)CC2)n1
",1.20682,0.857339953821,3.360467820311112
"C[NH+](C)CCNC(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C
",1.9518,0.7769459667630001,3.911101650670093
"CCS(=O)(=O)CCCN1C(=O)C(=O)c2cccc(F)c21
",1.1798,0.774935543831,2.3903645133401556
"Nc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
",1.7182,0.647006729983,2.1300890015796696
"Cc1ccc(C(=O)N(C)CCC#N)cc1
",1.9807,0.7558450911660001,1.8291582595168627
"CC[C@@H](NC(=O)/C=C/c1cccc(OC)c1)C(=O)OC
",1.7762,0.640214959154,2.4635917334436623
"CC(=O)[C@H](C)SCc1nc2ccccc2c(=O)[nH]1
",2.1338,0.919892833433,2.8020111122958884
"O=C(/C=C/c1ccccc1)Nc1cccc(OCc2cccnc2)c1
",4.3125,0.656774829174,1.8688412569666628
"O=S1(=O)CCC([NH2+][C@H]2CCO[C@]3(CCOC3)C2)CC1
",-0.5349,0.771705528828,5.301703961538233
"C[C@@H](NC(N)=O)C(=O)N1CCCCC[C@H]1/C=C/c1ccccc1
",2.5278,0.894176175141,3.0345460073194017
"C[NH+](Cc1nc2c(N)cccc2o1)CC1CCCC1
",1.6149,0.828407386242,4.013712853604716
"CNC(=O)c1ccc(CN(C)C(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1
",2.2721,0.789557408114,2.4357194942958422
"Cc1ccc2c(C)c(C(=O)N[C@H]3CCCc4c3cnn4C)oc2c1
",3.5905400000000003,0.764292058677,2.9189711690270244
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc2cnccc12
",2.5929,0.880055376668,3.6018683575934416
"C[C@@H](Sc1ccccn1)C(=O)N(C)Cc1cnn(C)c1
",1.9543,0.794301466268,2.836983976200907
"COc1ccc(/C(Cl)=N/O)cc1
",2.0698,0.437418814729,2.1471093935756698
"COc1ccc(C)cc1-n1c(SCC2=NC(=O)[C@@H]3SC=CC3=N2)nnc1-c1cccs1
",4.41372,0.478174518572,3.774948312983295
"COc1ccc(S(=O)(=O)NNC(=O)c2cc(OC)cc(OC)c2)cc1
",1.3357,0.7248931190569999,1.9414512361766436
"C[S@](=O)C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1
",2.6991,0.855691434255,3.0298979734807903
"CCC(CC)(CC)n1c(=S)[nH]c2cccnc21
",4.01919,0.800610993533,3.02329669640684
"Cc1ccc(CN[C@H](c2ccc(F)cc2)c2[nH+]ccn2C)cc1F
",3.30502,0.751973099145,3.5021365536424085
"C[C@@H]1CC[C@@H](NC(=O)N2CCC[C@@H]2CN2CCOCC2)[C@H](C)C1
",2.3173,0.8680125869769999,3.4987695691873433
"Cc1ccccc1[C@@H](NC(=O)NCCN1CCC([NH+](C)C)CC1)C(C)(C)C
",1.99032,0.7158912325040001,3.6641153113436586
"Cc1nc(C[NH2+]CC2(CC(C)C)CCCC2)cs1
",3.12142,0.831881162587,3.6678842042724575
"N/C(Cc1ccccc1)=N\OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
",4.1422,0.328754236875,2.997042159137141
"COc1ccc([C@@H](C)NC(=O)c2cn(-c3ccc(C)cc3)nn2)cc1
",3.07532,0.7679350016590001,2.4153998108879837
"Cc1c(O)c(=O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O
",-1.52618,0.541750757522,3.7437508166110174
"COCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)o1
",3.27616,0.566404563784,3.105396808225155
"Cn1nccc1C(=O)NNCc1ccccc1O
",0.5603,0.701981363547,2.3760896341367115
"CC[C@H](Oc1ccccc1)C(=O)NNC(=O)c1sc2ccccc2c1Cl
",4.1733,0.619182418695,2.59897892212938
"CCN(CC)C(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3nc(C)cs3)cc2)cc1
",4.36822,0.498447896443,2.2329606480169506
"Oc1ccc2ccccc2c1/C=N\n1c(S)nnc1-c1ccccc1F
",4.1139,0.408609591466,2.5161217971559697
"Cc1nc2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc4ccccc4c3)cc2o1
",4.81772,0.32918561641800004,2.7086705990552207
"C[C@H]1[N-]S(=O)(=O)c2ccccc2S(=O)(=O)OC1=O
",0.383,0.653047984288,4.379078112295888
"Cc1nc2n(n1)C[C@H]([NH2+][C@H](C)c1nnc(-c3cccs3)o1)CC2
",1.33742,0.788032370358,4.445420408096581
"C[NH+]1CCC(NC(=O)Nc2nnc(SCc3ccccc3)s2)CC1
",1.629,0.5617997470939999,3.1889253314625456
"Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3C[C@@H]3C)c2)c1
",3.24244,0.847715696893,2.7008281771007017
"Cc1nc2ccc(N(C)C(=O)c3cscc3C)cc2s1
",4.25124,0.680058013372,2.65889079539144
"CN(Cc1cc(Br)ccc1F)C(=O)Cc1ccc(F)cc1
",3.9284,0.787540882259,1.9042892437743468
"CCSc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccn1
",3.5028,0.796514718557,2.184856256490317
"O=c1c2cnc3ncnn3c2ccn1CCc1c[nH]c2ccccc12
",2.1632,0.551400424457,2.5806364752618816
"N#Cc1c(Cl)nsc1N[C@@H]1CCc2cc(Cl)ccc21
",4.42098,0.854631859662,3.2587879118797733
"CCCn1cc(-c2ccc(C[NH3+])cc2C)c(C)n1
",2.31884,0.882347740879,2.9157766567611443
"Cc1ccc(C)c2c1N(CCOc1ccc(Cl)cc1)C(=O)C21OCCO1
",3.58204,0.801210785141,2.991824244374703
"C[C@H](CCO)SCCC(=O)NC1CC1
",1.1592,0.6810325200249999,2.847903899526475
"CC1=C[C@H](C(=O)N/N=C(\C)c2ccc(Br)s2)N=N1
",3.089,0.664428996417,3.8969068046035815
"O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\c1cc(Cl)ccc1O
",2.6466,0.496426214952,2.121601311435372
"C[C@@H]1C(C(=O)[O-])=NC2=C1C(=O)C[C@H](c1ccccc1)C2
",1.2278,0.8193028745440001,3.677955115113168
"COc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2c2ccccc2F)cc1
",4.4948,0.413211409759,3.0722268260163776
"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccco1
",1.1315,0.686001821133,3.1730089562960053
"CC1CCN(c2ccc(CNC(=O)NC[C@@H](O)C3CCOCC3)cc2)CC1
",2.5096,0.7133417837809999,2.782081103763298
"CC[C@H]1CC[C@](C[NH3+])([C@H](O)C(C)C)C1
",1.4417,0.715788043258,4.640269679713806
"Cc1cc(C(=O)N[C@@H]2CCCc3c2cnn3C)c2c(=O)[nH]n(C)c2n1
",1.11092,0.739604798103,3.2725413400630337
"O=C(NC[C@@H]1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12
",5.1174,0.634475368156,2.519790571218918
"CN(CCc1cccs1)C(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1
",3.2303,0.770994246552,2.5911097911522507
"CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(F)(F)F)c(=O)n2C
",2.7138,0.620343340407,2.552293837886653
"Cc1ccccc1[C@@H](NCCc1nnc2n1CCC2)C(C)C
",3.06212,0.8805807835799999,2.897639614919303
"Fc1cccc(CNc2ncc(-c3cnccn3)c(-c3cccs3)n2)c1
",4.4133,0.544498316396,2.44696895000312
"Cc1ccc([C@H](C)NCC(=O)N[C@H](C)C(C)C)cc1F
",2.94542,0.8331850678939999,2.7691228737696054
"COc1ccc(C(=O)c2sc3nc4c(c(-c5ccncc5)c3c2N)CCCC4)cc1OC
",5.0675,0.4143021983470001,2.548548698917676
"CC(C)NC(=O)C[NH+](C)C1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1
",-0.1296,0.6691199270170001,3.752979884009728
"Cc1ccc(OCC[NH2+]Cc2c(C)nn(C)c2Cl)cc1
",1.83274,0.8318382130159999,3.104395740446384
"C[C@@H](CCc1ccccc1)NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1
",3.4156,0.692832760951,2.8376918515281813
"CCCCCC[NH2+][C@H]1CC(C)(C)OC1(C)C
",2.4762,0.693889935394,4.347042601723864
"Cc1c(Cl)cccc1S(=O)(=O)N(CC(F)(F)F)C1CCOCC1
",3.3804199999999995,0.798956791101,2.5620184330234625
"Cc1ccc([C@H]2CN(CN3CCCCC3=O)CCO2)c(C)c1
",2.6467400000000003,0.8573023096279999,2.8874154390951268
"CC(C)c1ccc(C(=O)/N=C2/N=N[C@@H](c3ccco3)S2)cc1
",4.797,0.781315161841,3.5341077467874342
"CC(C)(C)C(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]
",-2.1396,0.6459558896850001,3.643374448489576
"CCc1cc2c(C)c(CC)c(=O)oc2cc1OC
",3.23482,0.768106857142,2.217378691298036
"CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
",3.3434,0.860906419992,3.1162344337017203
"CC(=O)c1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cc1
",3.1725,0.872708558725,2.117225052102011
"CCCC(=O)Nc1cccc(NC(=O)CNC(=O)c2ccoc2)c1
",2.3867,0.72615509376,2.0177608582886606
"OCC1(O)CC[NH+](C[C@@H]2CN(Cc3ccccc3)CCCO2)CC1
",-0.3204,0.714833415363,3.898594116667619
"C[C@H](C(=O)N(C)[C@H](C)c1ccccc1Cl)c1cccs1
",4.7246,0.764339937824,3.0436252250032787
"Cc1ccnc(N2CCC3(CC[C@H](CNC(=O)c4ccco4)O3)CC2)n1
",2.32602,0.906736990515,3.5474184248246448
"Cc1ccnc(C[C@H](C)[NH+](C)C[C@@H]2C=c3ccc(F)cc3=[NH+]C2=O)c1
",-1.6878799999999998,0.7237213925749999,5.177704850542832
"C[NH+]1CCN(Cc2ccc(-c3ncnn3CC3CCCCC3)cc2)CC1
",1.8557,0.896484892902,3.275898620332792
"Cc1cc(C)cc(NC(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)c1
",3.50078,0.865984509585,2.218753198631207
"Cc1cccc(NC(=O)C[C@H]2CSc3nc4c(cnn4-c4ccc(F)cc4)c(=O)n32)n1
",3.10032,0.488013925211,3.102129678583986
"C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1C
",1.83478,0.823961395307,2.966728058115528
"C[NH+](Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1
",0.2613,0.738890600421,3.7477183455481886
"Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)[C@H](C)Oc1ccccc1
",4.40854,0.503575360932,2.4678324738224564
"Cn1cccc1C(=O)NN[C@@H](C(=O)Nc1ccccc1)c1ccccc1
",2.6395,0.5975813212100001,2.596703637306096
"Cc1nc(N[C@@H](Cc2ccccc2)C(N)=O)c2c([nH+]1)CC[NH+](C)CC2
",-0.67408,0.703110992927,4.795210026568548
"CC(=O)N1CCN(C(=O)[C@@H](C)Nc2ccc3c(c2)CCC3)CC1
",1.6664,0.930541930714,2.56956592081627
"CN(C)c1nc(N)nc(/C(C#N)=C/c2ccccc2Cl)n1
",2.23738,0.876134863517,2.6684346018645293
"Cc1ccncc1NC(=O)N[C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C
",3.20492,0.7671719775139999,3.1161401975610588
"COc1cccc(CC(=O)Nc2nc3cc(OC)c(OC)cc3s2)c1
",3.5033,0.71373484311,1.9639268591452232
"O=C([C@@H]1CCCO1)N1CC[NH+](C2CCCCCC2)CC1
",0.6153,0.766838473214,4.126729948448999
"C[C@]([NH2+]CCCS(C)(=O)=O)(C(=O)[O-])C(F)(F)F
",-1.9446,0.607108782735,4.612156465946727
"COc1ccccc1CNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.3705,0.60691489672,2.0378907010595846
"CCOc1ccccc1/C=N/NC(=O)COc1ccc(Br)cc1C
",3.68532,0.562872412375,2.007907690867846
"Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C
",3.46774,0.8872386856059999,1.9558104023444611
"Cc1nn(C)cc1[C@H](C)NC(=O)c1ccc(OC(C)(C)C)cc1
",3.3968199999999995,0.921928701582,2.59741008955076
"O=C(Nc1ccc2c(c1)OCO2)c1ccc(OCc2nc(C3CC3)cs2)cc1
",4.5805,0.633433864846,2.242377901135459
"COc1ccc(F)c(NC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
",4.55324,0.6996002585860001,1.8682387623825212
"NC(=O)NC(=O)CCn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O
",2.3634,0.728846203215,2.3758011262865324
"N#Cc1ccc(Cl)cc1NC(=O)N1CCCCC1
",3.22948,0.832453514698,1.9551312630959876
"COC(=O)c1cc(C(=O)Nc2cc(C)ccc2F)n(-c2ccccc2)n1
",3.35872,0.7163973596780001,2.039388604321406
"C[C@H](CC#N)Sc1ccccc1NCC(=O)N1CCCC[C@H]1C
",3.893780000000001,0.777153783917,3.218020326846029
"O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12
",4.7193,0.224231671523,3.5201843149449616
"CC(C)C[NH+](C)/C=C\C(=O)[O-]
",-1.5793,0.530619944366,5.579083626996808
"C[NH2+]C1CCC(c2nc(C[NH+](C)C)no2)CC1
",-1.0665,0.7412293296950001,4.676449274148249
"Cc1noc(C)c1CCCNC(=O)N(C)Cc1c(F)cccc1Cl
",3.85814,0.77659383525,2.3463286081858232
"CC[C@H]1C[C@@]1(O)c1cn[nH]c1
",1.0272,0.673703121831,4.3044367137998885
"O=[N+]([O-])c1cccc(C=C(Cl)Cl)c1
",3.3708,0.55279691453,2.4030234862725632
"CCC(=O)Nc1ccc(NC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1
",4.5382,0.785319528187,2.4833875983028455
"CCNC(=O)c1ccc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cc1
",2.907,0.756399074007,2.1881535773137664
"CCCCNC(=O)N(O)[C@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C
",4.1279,0.181436668522,3.5972195490903616
"Cc1cc2n(n1)[C@@H](c1cccc(O)c1)Nc1ccccc1-2
",3.53652,0.6982611435089999,2.9984228578080216
"CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
",3.32442,0.661961732667,1.7752133950177793
"S=c1[nH]c2ccccc2n1CCc1ccccc1
",3.94159,0.67821894642,1.8379263113329876
"COC[C@@H]1CN(C(=O)NC[C@@H](C)c2cccc(C)c2)CCO1
",2.15532,0.909817615665,3.0181808265008314
"O[C@@H](C[NH2+]C[C@@H]1CNc2ccnn2C1)c1ccc(F)c(F)c1
",0.5,0.768600846728,4.582831907677717
"O=C(NCCCN1CCOCC1)c1csc(C#CCO)c1
",0.544,0.627754739312,2.6009649319075803
"COc1ccc([C@H](C)NC(=O)[C@@H](C)n2cc(C(=O)[O-])cn2)cc1
",0.6936,0.860567335475,3.2354878839043564
"CCO[C@H]1C[C@@H](NC(=O)c2oc3ccccc3c2C[NH+](C)C)C12CCCC2
",2.5449,0.8189922356029999,4.575188931899691
"O=C1[C@H]([C@@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)[C@H](O)N[C@H](S)N1Cc1ccc(F)cc1
",-1.7993,0.398065892661,5.0480721862210896
"CCCOc1ccc(Cl)cc1NC(=O)N1CC[C@H](C[NH+](C)CC)C1
",2.5172,0.7888545797550001,3.6996374345203424
"C[C@](O)(CNC(=O)CNC(=O)c1ccc(F)c(F)c1)c1ccc(F)cc1
",1.8576,0.735043146972,2.57923613568096
"C#CCN/C(NCC(C)(C)[NH+]1CCCCC1)=[NH+]/CC
",-1.8973,0.283436400506,5.128943863698684
"CNC(=O)c1cccc(-c2cnc(O)c(C(=O)[O-])c2)c1
",0.1773,0.84951772665,2.649098732454375
"C[C@@H](O)CC(C)(C)CNc1ccc([N+](=O)[O-])cc1Cl
",3.4572,0.606904134794,2.9267464759823376
"Cc1ccc(-c2nc(CNC(=O)[C@@H]3CC(=O)N(CC[NH+](C)C)C3)co2)cc1
",0.25922,0.7492921279189999,3.539392190652117
"COc1nc(C)c(C(=O)NC[C@H]2CC[NH+](CC(C)C)C2)s1
",0.7507199999999999,0.82868892753,4.580570132272126
"Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2=O)cc1C
",4.78604,0.536484572024,2.7839374451117798
"O=C(N[C@H](Cc1ccccc1)C(=O)[O-])c1ccccc1[N+](=O)[O-]
",0.6858,0.63337959394,2.6197279400470386
"CS[C@H](C)C(=O)NCc1csc(Br)c1
",2.8783,0.91765299595,2.950791753777489
"Cc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cn1
",2.8073200000000003,0.686094446635,1.8943694563450304
"CC(C)CNC(=O)C(=O)Nc1cccnc1Br
",1.5548,0.663116358162,2.266141163780356
"COc1ccccc1CCNC(=O)Nc1cncc2ccccc12
",3.6076,0.735295928405,1.9721945622317776
"CC(C)[NH+]1CCC(C(=O)N[C@@H](C)C(=O)N2CCCC[C@@H]2C)CC1
",0.5954,0.8104159811630001,4.0960659058823765
"O=C1N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]12
",0.7534,0.7966297245209999,2.9913969266096725
"Cc1noc([C@H](C)OC(=O)c2cn(Cc3ccccc3)nn2)n1
",1.93582,0.66776391477,2.825700885851236
"C[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@@H](C)O1
",2.0628,0.843787199124,2.8373567570219222
"CCC(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1
",1.0232,0.880733815809,3.2635534427988286
"O=C(c1ccncc1)N1CCN(C[C@@H](O)c2ccccc2F)CC1
",1.7121,0.935058274474,2.4823786842739253
"C[C@H](NC(=O)COc1ccc(C(=O)[O-])cc1)C1CC1
",0.3436,0.8197911284639999,2.793751718585888
"C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)c1c(F)cccc1Cl
",3.5459,0.797971660353,3.132540006834477
"C#CCOc1ccc([C@@H](C)[NH2+]C[C@@H](O)C2CCCC2)cc1
",1.8741,0.7573276930220001,3.952471511582471
"CC[C@H](C#N)OC(=O)Cc1ccc(Cl)c(Cl)c1
",3.3812800000000003,0.7739386042949999,2.8024743350341623
"CCn1nc(-c2cccnc2)c2cc(C(=O)[O-])sc21
",1.5432,0.7315718938369999,2.953418174293746
"CN1CCN(C(=O)c2ccc(Cl)cc2N)CC1
",1.3098,0.7767867609829999,1.872610608027136
"CCOc1cc(C)ccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1
",4.40122,0.826545199065,1.9338355185696867
"C[NH+](CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccco1
",-0.9208,0.684643420576,4.159329840387893
"C[NH2+][C@@H](Cc1csc(C)n1)[C@H]1CCCc2cccnc21
",2.07092,0.939747476268,4.107345490255266
"S=C1[NH+]=N[C@@H](c2cc[nH+]cc2)N1/N=C/c1c2ccccc2cc2ccccc12
",2.9731,0.332649914839,4.416008113265061
"O=C1NC(=O)/C(=C/c2ccc(OCCOc3ccccc3)cc2)S1
",3.4683,0.6297777152740001,2.048476979814195
"C[C@@H]1C[C@H](c2cccc(F)c2)N(C(=O)NCCc2ncnn2C)C1
",2.2894,0.936512277927,3.2998077087149813
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1
",2.5784,0.8853567579780001,4.059687775260174
"CC(C)(C)Oc1cc(CNc2ccc([N+](=O)[O-])cn2)ccn1
",3.1742,0.663941814005,2.4552774555474137
"CCOC(=O)c1oc2cc(NC(=O)c3ccccc3F)ccc2c1C
",4.30932,0.6884000560160001,1.9837255218909284
"CC[C@H](N[C@H]1CCN(CC(F)(F)F)C1=O)c1ccc2c(c1)CC(=O)N2C
",2.4094,0.867476078078,3.517406264687636
"O=[N+]([O-])c1cccc(C2SCCS2)c1
",3.0734,0.568079619298,2.4875725087690608
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C
",3.6366,0.5331846443029999,4.422785138114978
"COc1ccc(NC(=O)COc2ccc(OC)cc2)cc1
",2.7213,0.882936391151,1.4062820819706303
"COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2C)c1
",3.2699,0.640561530483,2.13704840838258
"C[C@H]1CN(CC(=O)Nc2nc(C[NH+]3CCCC3)cs2)C[C@H](C)O1
",0.3695,0.831802661111,4.328172699089171
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=O)CN(C)c1ncnc2[nH]cnc12
",2.3661,0.870070594088,3.8742872681252485
"N/N=C1\C[C@@H](c2ccccc2)Oc2ccccc21
",2.8732,0.608359198018,2.6689669729635224
"Cc1ccccc1[C@@H](C)NC(=O)C(=O)Nc1cccc(C(=O)N(C)C)c1
",2.5127200000000003,0.8281000584299999,2.4220003827015457
"CC(C)c1nc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)n(C)n1
",2.4273,0.909330906322,2.4294366549009645
"CS(=O)(=O)NCCNC(=O)[C@H]1C[C@H]1c1ccccc1Cl
",1.1089,0.782070306812,2.8803538963319504
"CCN(C(=O)[C@@H]([NH3+])C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",1.5009,0.8575486076600001,3.6598322795087497
"COc1ccc(C(=O)SC[C@H]([NH3+])C(=O)[O-])cc1
",-1.071,0.760170389216,3.6351127965726233
"CN(Cc1cc2ccccc2o1)C(=O)NCCC[S@@](C)=O
",2.3428,0.834136372554,2.9829918021729096
"Cc1ccc(C)c([C@@](C)(O)c2cscc2Br)c1
",4.38324,0.835264428666,3.222045906940518
"CCCn1cc[nH+]c1C[C@H]1CC[C@H](Cl)[C@@H]1C
",2.9082,0.7164458237620001,5.0410438479562805
"CCc1nn(C)cc1C[NH2+][C@H]1CC(=O)N(c2ccccc2)C1
",0.8514,0.903745123323,3.7454725819522703
"COc1ccc(CC(=O)NC[C@H](c2cccs2)[NH+]2CCCCCC2)cc1
",2.6156,0.781136246138,3.6406617101805896
"c1ccc(-c2csc3ncnc(N4CCCCCC4)c23)cc1
",4.7387,0.654216475302,2.06377160893501
"COC(=O)c1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1
",1.8244,0.846796188614,1.5635034328488011
"C[C@H]1C[C@H]([NH2+]CCCNC(=O)c2cccs2)CN1C
",0.524,0.762482743449,4.169870680828665
"Oc1cccnc1OC[C@H]1CCC[NH2+]C1
",0.1394,0.763562813667,4.244797028884115
"C[C@H](CC(=O)N1CCCCCC1)[NH2+]C[C@H](O)c1c(F)cccc1F
",1.7428,0.83436905844,3.744186917872812
"Cc1cccc(OCCC(=O)Nc2cc(C#N)ccc2OC(F)F)c1C
",4.18412,0.7723145297089999,2.2050391048482747
"CCc1nn(C)cc1CNC(=O)NCC1(C)CCC1
",1.9719,0.858567069856,2.7354897719268845
"Clc1nc2sccn2c1CN1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",1.5482,0.907424195428,5.10470975372302
"C[C@@H]1CN(c2ccc(NC(=O)N3CCCCCCC3)c[nH+]2)C[C@@H](C)O1
",2.9123,0.8871582705700001,3.8443845119423288
"O=C(NC[C@@]1(O)CCSC1)c1ccc(-n2ccnc2)cc1
",1.4701,0.906308338424,3.1115391251472406
"CC(C)(C)c1nnc(NC(=O)Cc2cc(F)ccc2F)s1
",3.295,0.929720640577,2.2779764139544363
"Cc1cc(NC(=O)CSCC(=O)N2CCC[C@@H]2c2ccccc2C)no1
",3.32684,0.825380840874,2.7642758036262642
"CC[C@H](Cc1ccc(C)cc1)NC(=O)C[C@@H]1C=CCC1
",3.78862,0.7600709656550001,2.9705549416024684
"Cc1ccc(-n2ncc(C(=O)NCc3ccccc3CO)c2C2CC2)cc1Cl
",4.13382,0.633721192591,2.2964708358019017
"O=C1/C(=N\[C@H](Cc2ccccc2)C(=O)[O-])[C@H](Cl)C(=O)c2ccccc21
",1.4752,0.7856432255760001,3.6282824240302407
"COCc1ccc(C(=O)N[C@@](C)(COC)c2ccccc2)o1
",2.7176,0.850032435695,2.8571465273616994
"COc1cc(NC(=O)Cn2c(=O)oc3ccccc32)cc(OC)c1OC
",2.259,0.72822669595,2.0652012492107623
"CC(C)N1C(=O)C[C@@H](NC(=O)C[NH+]2CCC[C@H]2C)C1=O
",-1.2943,0.665444980187,4.773086039794256
"COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1=O
",3.2324,0.7288021510609999,2.5216650157454605
"CC(C)N1CCO[C@@H](C(=O)Cc2ccccc2Br)C1
",2.6699,0.848625036603,2.88440107104765
"CC[C@@H](C)n1ncc(C(=O)NC[C@@H]2CC=CCC2)c1C1CC1
",3.8176,0.786969568372,3.5013579977167115
"Cc1ccc(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cn1
",2.2547200000000003,0.861418353942,2.0758586540927144
"COc1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c(OC)c1
",3.2697,0.7208396122130001,2.5561011565442278
"COc1cccc(C(=O)N(C)Cc2nc3ccccc3s2)c1
",3.5771,0.721186764984,1.9132288516922529
"CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1cc(Cl)c[nH]c1=O
",1.1575,0.886082853994,3.2147928451976817
"O=C(CSc1cccc(Cl)c1)[C@H]1CCO[C@]2(CCSC2)C1
",4.3035,0.730358673906,4.150801846057946
"CC[C@H](C(N)=[NH2+])N1CC[NH+]2CCCC[C@@H]2C1
",-2.3657,0.394214845464,5.849646924879358
"O=C([O-])CC[NH+]1CCN([C@@H]2CCO[C@@]3(CCOC3)C2)CC1
",-2.335,0.667831303088,5.648578895238272
"Cc1nc(C)n(-c2ccccc2NC(=O)N(C)C[C@H](C)c2ccccc2)n1
",4.15154,0.7119444481300001,2.7947259963201336
"OCCC[C@@H]1CCC[NH+](Cc2nc(CC3CC3)no2)C1
",0.5895,0.781653403207,4.583249734287097
"CCN(CC(C)(C)O)C(=O)[C@H]1C[NH2+]C[C@H](C)C1
",-0.1748,0.7431006852490001,4.675849857606242
"C[NH+]1[C@H]2CC[C@@H]1CN(c1ccc(OC(F)F)cn1)CC2
",0.9388,0.90889817311,5.248383755505963
"CNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCO[C@H]2C)C1
",0.396,0.7924259647699999,3.4573163370614006
"CNC(=O)CN(C)C(=O)c1ccc(Oc2ccccc2C#N)c(Cl)c1
",2.82198,0.885547623544,2.170408426812095
"COC(=O)[C@]1(F)CCN(C(=O)[C@H]2CCCN2C(=O)c2ccco2)C1
",0.9978,0.779140490096,3.4232868030622488
"O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(Cc2cccs2)CC1
",2.8954,0.869356486639,2.8014026008688493
"COc1ccc(-c2n[nH]cc2C[NH+](C)[C@H](C)c2ccc3c(c2)OCCO3)c(F)c1
",2.7715,0.666596289187,4.096236705164577
"O=C(N/N=C/[C@@H]1C=NN=C1c1ccc(F)cc1)[C@@H]1Sc2cccc(Br)c2[C@H]1Cl
",4.5493,0.379675666292,4.481563494193689
"CC(=O)c1cccc(NC(=O)[C@@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)c1
",5.24482,0.423380187944,2.716340290470736
"Cc1ccc(CSc2nc3ncc(Br)cc3[n-]2)cc1
",3.95022,0.657403232461,3.359835796671369
"CC[NH+](CC)C[C@H](C)Nc1cc(C)c([N+](=O)[O-])cn1
",1.02332,0.5792973208950001,4.18408595109546
"C[C@@H](N[C@H](C[C@@H]1CCOC1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
",4.4133,0.573077791934,3.1682189164768984
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",1.4053,0.903188079061,3.2828733108002033
"O=C(CCCC1CCCCC1)N1CCN(CCO)CC1
",1.8735,0.8138282001100001,2.0270340977787047
"O=C(CCC1CCCC1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
",4.4862,0.698682681525,2.349668250702422
"CC(C)(C)[NH2+]CC(=O)NC[C@H]1CCC[C@H]1O
",-0.3745,0.637943820416,4.1619589425272565
"Cc1nc([C@H]2CCC[NH+]2Cc2nc3ccccc3n2C)no1
",1.18472,0.798468841356,4.365016729106289
"C=C(C)C(=O)N(C)c1ccccc1C
",2.53392,0.653463249613,2.2018040784156305
"CCC1CCC([NH+]2CCC(C(=O)N3CCCCCC3)CC2)CC1
",2.6527,0.84603252658,3.4739861564411125
"CC(C)n1c([C@@H]2CCCCC[C@H]2[NH3+])nc2cccc(Cl)c21
",3.9288,0.811346940626,3.718724419014024
"O=C(NCCc1nnc2n1CCN(Cc1ccccc1O)CC2)c1cccnc1
",1.4095,0.665381533277,2.389410260887741
"Cc1cc(N)c(C)c(S(=O)(=O)N(C)CC2CCOCC2)c1
",1.93274,0.8673463465539999,2.462149693306662
"NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
",1.2574,0.6681526884319999,2.160403412486
"COCCn1/c(=N/C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cccc(F)c21
",1.5872,0.749347979354,2.6274250387611002
"Cc1csc([C@H]2CN(Cc3cccc(Br)c3C)CCO2)n1
",4.0959400000000015,0.7864155496969999,2.9917589990438347
"CC(C)(C)[NH2+]C[C@H]1CCCO[C@@H]1c1c(F)cccc1Cl
",3.3087,0.8943689183210001,4.077978231996285
"O=C1C[C@@H](C(=O)N2CC[C@@H](Nc3ccccc3)C2)CN1CC1CC1
",1.9579,0.904327864865,2.930440160023263
"CC[C@](C)(NC(=O)CCSc1nc(C)n[nH]1)c1nccs1
",2.49342,0.763393622851,3.780340172446704
"NC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2cccc(F)c2)s1
",3.7789,0.611748111584,2.1693997597339307
"CNC(=O)c1ccc(C[NH2+]C[C@H]2CN(Cc3ccccc3)CCO2)cc1
",1.0106,0.791210350967,3.185616973338485
"CCS(=O)(=O)N1CC(=O)N(c2cccc(F)c2)[C@@](C)(C(=O)NCc2ccccc2)C1
",1.8991,0.758579557997,2.9301980489772887
"Cc1ccc(NC(=O)c2ccn(COc3cccc(Cl)c3)n2)c(C)c1
",4.44214,0.7038875673630001,2.0592430021571406
"O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)c1ccc(F)cc1
",2.6566,0.5494561640460001,2.34481176065459
"O=C(N[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1cc2cccn2cn1
",2.7148,0.540546869501,2.9470924167077257
"CN(C(=O)COc1ccccc1Cl)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21
",3.3592,0.774917197289,3.0131168489020217
"C[C@H](NCc1nc(C2CC2)cs1)c1ccccc1OC(F)F
",4.4727,0.780206900989,2.9181611675602106
"CC[C@H]1CCC[C@]2(CC[NH2+]C[C@@H]2C)CC1
",2.5663,0.683368044746,5.235692421007432
"CC(C)CN1/C(=C\C2=CC=C[C@H]3N=CC=C23)C(=O)c2ccccc2S1(=O)=O
",3.2891,0.743031909155,4.08166951858734
"CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1
",1.3762,0.638889608393,3.0538157930893943
"Clc1ccc(OCC2=NN3C(=NN[C@H]3[C@@H]3C=C(c4ccccc4)N=N3)S2)cc1
",4.1569,0.771730594245,4.034592859353281
"CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccccn1
",0.4599,0.764748163743,2.3707625252561595
"Cc1cc(-n2cc(C(=O)NC(C)C)nn2)ccc1F
",1.85302,0.923991598876,2.207341547074813
"CC[C@H](NC(=O)C1CCCC1)c1ccc(OC)cc1
",3.4527,0.86250512764,2.166034065725928
"C[C@H](O)C(=O)NCc1ccc[nH+]c1N1CCN(c2cccc[nH+]2)CC1
",-0.3616,0.804700703318,4.571104307095999
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1
",1.7888,0.8830332921040001,3.7764943494677183
"O=S(=O)(CC1CCC1)N[C@H]1CCCC[C@H]1C(F)(F)F
",2.827,0.8614885362270001,3.3483743007381683
"O=C(C[C@H]1C=CCC1)N[C@H](Cc1ccccc1)c1ccccc1
",4.4429,0.751431290059,2.746462867744045
"CSc1nccnc1CNC[C@@H]1CC[NH2+]C1
",-0.1286,0.725083706658,4.47529279013021
"COc1ccc(-c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1OC
",3.1149,0.7068105545550001,1.8868291343348231
"CCN(CC)C(=O)[C@@H](C)NC(=O)/C=C/c1cc(Br)ccc1OC
",2.844,0.731833215002,2.6966825461264428
"Cc1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1C
",5.07096,0.620409286117,2.278021961838021
"Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)C(=O)Nc2cccnc2Cl)C1
",1.3074,0.667294980617,3.848256365600877
"Cc1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)c(C)c1
",3.25824,0.763637814791,2.296634412540584
"Cc1ccc([C@](C)(O)CNC(=O)CN2CCCOC2=O)o1
",0.75402,0.850483267929,3.310708495065056
"O=C(CCc1cccc(Cl)c1)NC[C@H](O)c1ccc(F)cc1
",3.2615,0.8435920195819999,2.2576080658232383
"CCCOc1ccccc1OCC(=O)N(C)c1ccc2ccccc2c1
",4.6704,0.594487068543,1.9514442586944296
"CCCCO[C@H](C)[C@H]([NH3+])c1ccccc1
",2.1748,0.716989016474,3.401935075888284
"CN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
",0.51,0.789106565695,2.330318763569837
"Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2C(=O)c1cnn([C@@H](C)C(=O)[O-])c1
",0.85282,0.8107672110330001,4.096983754240337
"CCC(=O)N1CCC([NH2+][C@H](C)C[C@H](C)CC)CC1
",1.7755,0.777131494191,4.184175153876911
"CN(Cc1ccc(Br)o1)C(=O)Nc1ccccc1
",3.706,0.913030452378,1.9641122585711008
"Cc1nc2n(n1)[C@H](c1ccc3c(c1)OCCCO3)C1=C(C[C@@H](c3ccco3)CC1=O)N2
",3.75652,0.657702958116,3.801108281143232
"COc1ccccc1NC(=O)c1c([O-])c2sccc2n(Cc2ccccc2)c1=O
",3.4458,0.539670637586,2.4683750234674715
"CC1=C[C@@H](c2nc3ccc(C)c(C)c3[nH]2)N=N1
",3.59044,0.773530365696,3.7861773450676073
"O=C(c1c(F)cc(F)cc1F)C1CC[NH+](Cc2cc(-c3ccccc3)[nH]n2)CC1
",3.1718,0.6375051838319999,3.560349444227436
"Cc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1
",1.62642,0.763788933203,2.1232684969112725
"O=C([O-])c1ccc(C[NH+]2CCC[C@H]2c2nc(-c3ccc(-c4cncnc4)nc3)no2)cc1
",0.8721,0.487520584501,4.41934305416817
"CNC(=O)CN(C)C(=O)c1ccc(N)cc1
",0.0868,0.729244554242,1.8791753089798158
"CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2c1CCCCC2
",4.29392,0.461774244904,2.7810800964663613
"COC(=O)[C@](C)(c1cccc(Br)c1)N(C)C
",2.3989,0.799352074604,2.9491548429709877
"Cc1ccc(CCNC(=O)Nc2ccc3c(c2)COC3)cc1
",3.38942,0.890508998105,2.008798116802142
"COC(=O)C1=C(CN2C[C@@H](C)C[C@@H](C)C2)NC(=O)N[C@H]1c1cccc(OC)c1
",2.4541,0.758600135288,3.352818420229191
"COc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1
",2.1089,0.84886426873,2.8412520791692657
"O=C([O-])c1cn(-c2cc(F)cc(F)c2F)c(=O)[nH]c1=O
",-0.6934,0.770890275785,3.026514344012627
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H]2CCC[NH+](C)C2)C1
",0.2901,0.694360751914,5.060009703871802
"Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C
",3.46454,0.8471428363779999,2.2998196705701304
"Cc1ccc([C@H](C)[NH2+]CCn2ccnc2C)cc1F
",1.96364,0.8828153700570001,3.7231488214104935
"Cc1cc(NC(=O)C(=O)N2CCN(c3ccc(Cl)cn3)CC2)n(C)n1
",1.0642200000000002,0.818593641767,2.3999468405722464
"Cc1noc(COc2ccc(CC[NH3+])nc2)n1
",0.13642,0.8164865687199999,3.037475687021089
"Cc1cccc(-c2nc3cnccn3c2NCCC(=O)NCc2ccc3c(c2)OCO3)c1
",3.55182,0.455892829572,2.529609696569421
"CC1(C)C(=O)NC(=O)CN1C(=O)Cc1c(F)cccc1F
",0.7709,0.8334732924420001,2.525922466586016
"CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1
",4.4931,0.52848729378,2.729788317626813
"NC(=O)[C@H]1CCN(C(=O)Cc2ccccc2OC(F)F)c2ccccc21
",2.8363,0.8849117862970001,2.8305538459467705
"C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/CO
",4.683,0.564898148261,4.373504132421243
"COC(=O)c1cccc(Nc2nc(N)c(C(=O)c3cccc(OC)c3)s2)c1
",3.4951,0.4847643201870001,2.1821998484776977
"Cc1nn(Cc2cncn2C2CC2)c(N)c1Cl
",2.0068200000000003,0.912346220897,2.7930027520533223
"COc1ccc(CC(=O)N2C[C@H](c3ccc(F)cc3)C[C@H]2C)cc1OC
",3.79,0.792600836758,2.809277464913224
"CN(C)c1ccccc1NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
",2.9033,0.83632940178,3.948961438051998
"COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCO[C@@H](C)C2)cc1
",1.1986,0.835922290168,2.718750452585674
"C[NH2+][C@]1(C(=O)[O-])CC[C@H](Sc2nnnn2C2CCCC2)C1
",-0.8853,0.7937633009180001,4.687944588505549
"Cc1ccc(C)c(NC(=O)C(=O)NCCc2ccsc2)c1
",2.66234,0.849892239839,2.027565654330475
"COCc1cc(NC(=O)N[C@H](C)c2cccc(Cl)c2Cl)ncn1
",3.8125,0.828906228063,2.8396697669701165
"C[C@@H](Cn1cncn1)Nc1ccc(-c2nc(-c3ccccc3F)no2)cn1
",3.0298,0.5548685766100001,2.9882769392812367
"CC[C@H](C)CC[C@](C)(O)CC
",2.9737,0.645487116459,3.2786171285464327
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2ccc(C(F)(F)F)nc2)cc1
",2.9609,0.857788196142,2.8874437879604287
"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCCc2ccccc2)cc1C
",2.73214,0.702834415972,2.6387526078251984
"C[C@]1(C(=O)N(CC(N)=O)Cc2ccccc2N)CCCO1
",0.6518,0.7921928784890001,3.171101068009352
"O=C(COC(=O)c1cccc(-c2ccoc2)c1)NC1CCCCC1
",3.5523,0.83241444917,2.108693902891117
"C[C@@H](c1cnccn1)[NH+]1CC(CO)C1
",-0.9554,0.68402606162,4.4302108755464085
"Cc1c(C[NH2+]C[C@@]2(O)CCC[C@H](C)C2)cnn1C
",0.73312,0.8441351067649999,4.391119317142216
"CCCn1c2ccccc2c2cnn(CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c21
",3.7021,0.697365662503,3.3626204066995298
"O=S(=O)(CCOc1ccc(F)cc1)[N-]c1nc2ccc(Cl)cc2s1
",4.5028,0.598507922936,2.989147962361057
"COc1ccc2oc(C(=O)NC[C@@H](C)N3CCOCC3)c(C)c2c1
",2.20032,0.911927712896,2.6982899473075665
"Cc1cnc2n(c1=O)C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)CS2
",3.17942,0.6840562590729999,2.9927772822486887
"CCC[NH2+]C[C@H](CC(C)C)c1cccc(F)c1
",2.9288,0.697189836396,3.734129063561879
"COC(=O)CC(=O)Nc1ccccc1C(=O)N1CCCC1
",1.4242,0.6788926735549999,1.8302462279940992
"CC1(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)CCCC1
",1.1741,0.894265018875,3.0951395325861113
"CS(=O)(=O)c1ccc(F)c(NC(=O)c2ccc(CSc3ccccc3)o2)c1
",4.3668,0.466331310729,2.153868067101179
"Cc1cc(=O)[nH]c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1
",3.68952,0.5166858455960001,2.6629256996761583
"CCC[C@@H](CC(=O)OC)NC(=O)c1cc2ccc(F)cc2nc1C
",3.14392,0.814050883048,2.6992351756086777
"O=C(c1ccco1)N(CC1=C[C@@H]2N=CC=C2C=C1)C1CC1
",2.7598,0.846290364559,3.893572164239296
"C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)Nc1ccccn1
",1.8409,0.7550989153669999,2.5080591752541395
"CC[NH+](CC(C)C)C[C@@H]1CCCC(C)(C)[C@@H]1[NH2+]C
",0.9353,0.7160890861370001,5.651592721676785
"Cc1[nH]c(S(=O)(=O)[N-]c2ccc(Br)c(C)n2)c[nH+]1
",1.99724,0.937141476023,4.793277592396938
"C[C@@H]1COC[C@@H](C)N1CCC(=O)Nc1cccc2ccccc12
",3.2776,0.925975832976,2.9024363354528067
"C[C@H](NC(=O)CNC(=O)c1ccc(F)c(F)c1)c1ccc(Cl)s1
",3.2869,0.8466393475660001,2.5309769098272583
"Cc1ccccc1[C@@H]([NH2+]Cc1ccccc1CN1CCCC1=O)C1CC1
",3.33212,0.802937658082,3.4157128680753264
"Cc1nn(C)c(C)c1[C@H](C(=O)[O-])[NH+]1CCCCCCC1
",-0.32306,0.8537618403210001,4.513283201975131
"N#C/C(=C/c1cccc(OCc2ccccc2C#N)c1)c1ccc(F)cn1
",4.73556,0.592745351625,2.4218744825480805
"COc1cc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O
",2.9043,0.7472964674729999,3.7354231345975366
"Oc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C/C=C/c2ccco2)c1
",1.3787,0.736378132629,4.230717789844476
"Cc1ccccc1CCC(=O)NCCN1C(=O)CNC1=O
",0.5956199999999999,0.7667616612199999,2.1547930337307357
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1ccc([S@@](C)=O)cc1
",3.57922,0.8366256182619999,2.4932110944263184
"Cc1ccc2c(c1)[C@@H]([NH2+][C@H](C)c1cc(C)sc1C)CO2
",3.43146,0.900657033706,4.09701390632196
"COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O
",2.463,0.676715242342,4.5011258261805285
"N#Cc1ccc(N2CCC(C(=O)N3CC[NH+](C4CC4)CC3)CC2)nc1
",0.05918,0.8684104886799998,3.4632531592535667
"O[C@H]1CCC[C@H](CNc2cncc(Br)c2)C1
",2.8071,0.8915158392329999,3.1316718848932816
"CCOc1cccc2cc(C(=O)Nc3sccc3C(=O)OC)c(=O)oc12
",3.2921,0.535305113142,2.3063139994741966
"CCn1nc(C)c(NC(=O)N[C@@H](C)C(C)C)c1C
",2.68584,0.86156940073,2.6964690697426974
"CCC[C@H]1NC(=O)CN(Cc2sccc2C)C1=O
",1.68362,0.908480064322,3.0784994199881965
"CC(C)(C)N(CC(=O)[O-])C(=O)C1C[NH2+]C1
",-2.4434,0.599359926654,4.412398300990152
"O=C(Nc1ccc(N2C(=O)C=CC2=O)cc1Cl)c1ccc(Cl)cc1Cl
",4.3285,0.753967073612,2.221607089019452
"C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCC[C@H](n2c(=O)oc3ccc(Cl)cc32)C1
",2.1626,0.81984036074,4.5388208198971505
"C[C@@H](C1CC1)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
",4.4318,0.624300137641,2.6061154386292387
"COC(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
",1.8837,0.627914919547,1.9099017856271927
"COCCN(CC(C)C)C(=O)c1nnn[n-]1
",-0.4266,0.6792289991410001,3.7758691047189608
"CSCC[C@H](C)N(C)C(=O)c1ccc(OC(C)(C)C)cc1
",4.0775,0.7634777007870001,2.727850812230649
"C=CCNC(=O)NC(=O)C[NH+]1CCC[C@H](C(=O)N2CCOCC2)C1
",-1.8481,0.544824284498,4.256798885185569
"Nc1[nH]nc(-c2ccccn2)c1Cc1ccccc1
",2.6447,0.747906832094,2.274890427041001
"COC(=O)CNc1nnc(-n2nc(C)cc2C)nn1
",-0.34596,0.772734913661,2.77012876935906
"C[C@@H](Cl)c1n[nH]c(=O)n1C
",0.4082,0.619974582262,3.4375949228019724
"[NH3+][C@H]1CCC[C@H]([NH2+]C(C2CC2)C2CC2)C1
",0.2915,0.685635497243,5.388970240723449
"COc1cc(OC)cc([C@@H]2CC[NH+](Cc3cn4ccsc4n3)C2)c1
",1.9854,0.7734861724330001,4.306127728107353
"CCN[C@H]1[C@H](C[NH+](C)[C@@H](C)CC(C)C)C(C)(C)OC1(C)C
",2.1174,0.755770700869,5.2172251648974255
"CC(C)n1c([C@H]2CCCN(C(=O)CSCc3ccccc3)C2)nn(C)c1=O
",2.8021,0.758649354452,3.0144189112998907
"CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(OC)cc1Cl
",4.9514,0.8142304988019999,2.7303751515855
"CC[NH+](CC)C(C)(C)[C@@H](O)c1cccc2ccccc12
",2.5765,0.856910530661,3.581736628548557
"Cc1cccc(NC(=O)c2sc(=S)n(C3CCCCC3)c2N)c1
",4.92721,0.7411077460009999,2.430996814393953
"CC[NH2+][C@@H]1CCC[C@@H]1c1cscc1Br
",2.73,0.8688543180949999,4.94909847684244
"O[C@H]1CCC[C@H](Cc2cc(F)cc(Br)c2)C1
",3.6818,0.855365203246,2.989620981883249
"Cn1ncc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(N)=O
",2.403,0.706603674165,2.8376875002995607
"COc1cc2c(cc1NC(=O)CN1C(=O)N[C@H](CC3=c4ccccc4=[NH+]C3)C1=O)oc1ccccc12
",0.4083,0.351290489846,3.735064026536508
"O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1cccc([N+](=O)[O-])c1
",3.2372,0.561322557175,2.2353831296171904
"C[C@H]1[C@H]([NH2+]C[C@@H]2CC[C@H](C(N)=O)O2)CC(=O)N1Cc1ccccc1
",-0.2277,0.779406115944,4.4258485113512025
"O=C(CSc1ccccn1)c1cnc(N2CCCCC2)s1
",3.5034,0.609209653163,2.418057019935892
"Cc1nn(C)c(C)c1C(=O)NC[C@H](c1ccc(Cl)cc1)n1cccn1
",2.90624,0.756781082103,2.8711334279751206
"COc1cccc(S(=O)(=O)CCN2CCOC[C@H]2C2CC2)c1
",1.5797,0.8018489447730001,2.870416502547803
"CCN(CC)c1ncnc(NCCN2CCOCC2)c1N
",0.6491,0.77784315167,2.4681182358167835
"Cc1cc([O-])c(C2=NCCS[C@@H](c3ccc([O-])c([N+](=O)[O-])c3)C2)c(=O)o1
",1.6709200000000002,0.594199297083,4.362905637306096
"CCN(C(=O)Nc1ccc(F)c(F)c1)[C@@H]1CCS(=O)(=O)C1
",2.0057,0.931529194429,2.7184446670600293
"COc1ccc(Cl)cc1[C@@H](C)N[C@@H]1CCN(CC(F)(F)F)C1=O
",3.1624,0.8741444333789999,3.176908656679968
"Cc1ccccc1C1[C@H](C#N)C(=O)NC(=O)[C@H]1C#N
",1.01458,0.766254369243,3.4636005624854715
"CCOCCN(C)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
",1.6385,0.8436074929090001,2.6767561501450494
"C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(Cc2ccccc2Br)C1=O
",3.6945,0.78418931625,2.6449309798044816
"CCOc1ccc(C(=O)N(C)Cc2nnc3ccccn23)cc1
",2.4002,0.7260839438,2.096632080666142
"CCOc1ccc(Cl)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2)C1=O
",3.2701,0.566519130422,2.168160806590606
"O=C1CN(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2N1
",1.6161,0.564591668648,3.0043851669158785
"C[C@H](NC(=O)C(=O)Nc1ccnn1C(C)(C)C)[C@@H](C)c1ccccc1
",2.885,0.832319856067,3.318101932756808
"C[C@H](C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O)c1ccsc1
",3.0515,0.910777748833,3.32975293394629
"O=C(Nc1nc(-c2ccco2)cs1)c1cccc(N2CCNC2=O)c1
",3.185,0.7421888064290001,2.330725419527539
"COC[C@@H](N[C@@H](C)c1ccnc(Cl)c1)c1ccc(F)c(F)c1
",4.0515,0.783456475254,3.167984312649793
"CC(C)CNc1nc(Cc2ccccc2)nc2c1SCCC2
",4.1736,0.8635848179350001,2.593175039879066
"[NH3+]C[C@@H]1CN(Cc2cccn2-c2ccc(Cl)cn2)CCO1
",0.9684,0.928689928298,3.449573677480154
"Cc1c(NC(=O)c2cccc(NC(=O)CC3CCCC3)c2)c(=O)n(-c2ccccc2)n1C
",4.25552,0.585749099243,2.20277104078985
"COc1cc(OC)cc(C(=O)OC[C@H]2CCc3nnc(C)n3C2)c1
",2.02312,0.784233050607,2.9108243364478383
"NC(=O)CCCOC(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",2.9056,0.642450017586,2.9134537564718084
"COc1ccc(C)cc1[C@H](C)N[C@H](C)C(=O)NCc1ccc(C)cc1
",3.66754,0.786726693728,2.616882003581125
"CNc1nc([C@H]2CCC[NH+](C)C2)nc2c1CN(C(=O)Cc1ccc(F)cc1)CC2
",1.1769,0.8220819666879999,4.078627066610359
"O=C(CN1CSCC1=O)NC1(c2ccc(F)cc2)CCCC1
",2.2441,0.926986195512,2.6541013791647803
"CCOc1ccc(-c2ccc(N3CCC[C@H](C(=O)[O-])C3)nn2)cc1
",1.5086,0.836519483943,2.8620081157120527
"Cc1ccc2nc(SCc3nc(-c4cccc([N+](=O)[O-])c4)no3)[nH]c2c1
",4.12182,0.308510190755,2.365538412540584
"CCOC(=O)[C@@H](C)NCc1cc(Cl)cs1
",2.4427,0.8124204749130001,2.9299183660834998
"O=C(Nc1ccccc1)c1cc2c(s1)CCN(C(=O)c1ccnc3ncccc13)C2
",4.1421,0.52568382702,2.3897020047661623
"O[C@@H]1CCN(c2ccc(-c3ccccc3)nn2)C1
",1.7146,0.876120235729,2.390209933776296
"CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1
",2.8991,0.8138446526469999,1.7763810557382698
"CC(C)[C@H](NC(=O)[C@H](C)CCc1ccccc1F)c1nnc2n1CCC2
",3.4456,0.807270134691,3.2571607104348272
"Cc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N(C)C
",2.62622,0.834580760977,2.4492414111684
"C[NH+](Cc1c[nH]nc1C(C)(C)C)Cc1[nH]nc2c1CCCC2
",1.524,0.809386808291,4.678043053416289
"O=C(OCc1cc(-c2ccc(F)cc2)on1)c1c[nH]c2ccccc12
",4.319,0.540235396246,2.1367882224780117
"Cc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)s1
",2.58232,0.6721658154610001,2.276040381565773
"CC(C)(C)c1ncc(C[NH+]2CCC(Nc3ccccc3)CC2)s1
",3.1,0.8905996072310001,3.5617229897570497
"O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)c1cc(=O)c2ccccc2o1
",3.2178,0.617511194973,2.88933077092052
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",-0.18808,0.7542014977860001,4.47020533636128
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",2.58574,0.908791419146,2.281855664879064
"COc1ccc(F)cc1CN1CC[NH2+]C[C@@H]1C#N
",0.10548,0.850013843185,3.8757049222506406
"COc1cccc(CNC(=O)[C@@H]2CCCN(c3ccc(-c4cccs4)nn3)C2)c1
",3.7465,0.6533976428939999,2.6746011146125284
"COCCCn1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)n1
",3.6684,0.49314589679,2.3728621156841747
"COc1cccc(CN2CCC3=NC(SCc4nc(-c5ccccc5)oc4C)=NC(=O)[C@@H]3C2)c1
",4.7511199999999985,0.490235186827,3.398632415090628
"Cc1nn(C)cc1/C([O-])=C/C(=O)C(F)(F)F
",0.56112,0.564331156392,3.354201758650396
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",2.21564,0.603260536409,3.0913050823304884
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)C1CCC(C[NH3+])CC1
",-0.9784,0.749154655036,4.299247899763577
"N#Cc1nc(C2CC2)oc1N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
",2.05348,0.6165322714029999,2.654764128917705
"CCNc1ncc(CSc2nccn2C)s1
",2.6007,0.8306149143880001,2.670427070666058
"Cc1cc(N(C)C)ccc1N[C@H]1CC[NH2+]C1
",0.80862,0.802558198031,3.887786930883076
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",3.00354,0.7015398690770001,2.027750643309816
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",4.468380000000002,0.843633681681,2.561621564622208
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",1.96342,0.856274676635,2.4794524826966864
"COc1ccc(C(=O)Nc2ccc(Cl)c(C[S@](C)=O)c2)nn1
",2.2694,0.905160691949,2.9222907408425587
"Cc1cnc(C(C)(C)NC(=O)NCCCN2C(=O)CCC2=O)s1
",1.52492,0.613388209438,2.8179441685782294
"O=C(c1cccc([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1
",3.6897,0.618763413773,1.8362314661973755
"CCOc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
",4.1752,0.654979814536,2.0860182695303298
"O=C(NC[C@H](O)c1cccc2ccccc12)C(=O)NC1CCCCC1
",2.4383,0.7480019747509999,2.509121614788308
"O=C(c1ccccc1)N1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1
",4.3731,0.648278718486,2.2283014223362425
"CC(=O)c1ccc(NC(=O)N[C@@H](C)C[C@@H](O)c2ccco2)cc1C
",3.42432,0.6931744839849999,3.0839279678675933
"CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(-n2cccc2)cc1
",3.384,0.767837436073,2.0456354795753033
"O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)c1
",5.3612,0.290135876651,3.4642807387916648
"CC1CC[NH+]([C@@H](CNC(=O)Cn2cnnn2)c2cccs2)CC1
",-0.0931,0.796964430519,4.2445785499781525
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",0.7816,0.870078528591,3.664491798429851
"O=C1CCC(CCC(=O)N2CC[C@]3(CCCN(C4CCCCC4)C3=O)C2)=NN1
",2.2064,0.80380150464,3.815512831800525
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)Nc2ccc(-n3cccn3)cc2)C1
",1.4178,0.8482419511329999,2.94008908499416
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",2.9519,0.903610837949,1.5038322789079217
"Cc1csc(NC(=O)C[NH+]2CCC(c3nnc(C4CC4)o3)CC2)n1
",1.11292,0.8565200788799999,3.774145178571958
"Cc1cc(C)c(C(=O)Nc2cccc(S(C)(=O)=O)c2C)c(C)c1
",3.57608,0.911961544569,2.059897402229824
"CC(=O)Nc1ccc(O[C@@H](C)c2nc(-c3ccc(F)c(C)c3)no2)cc1
",4.28252,0.708670936372,2.6042925182333896
"NC(=O)c1cc(OC2CCN(C(=O)C3CCC3)CC2)ccn1
",1.3504,0.919414474322,2.2675469303877502
"O=C(CCC(=O)c1ccccc1)NCC#CCOc1ccc2c(c1)OCO2
",2.5768,0.6016040922689999,2.338067344505987
"Cc1cc(C[NH+]2CCN(C(=O)c3oc4ccc(Cl)cc4c3C)CC2)no1
",2.2319400000000003,0.7651592447600001,3.5189918595260314
"CC(=O)NCC(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1
",-1.9064,0.566859977216,4.039865020156951
"CN(CCCc1ccccc1)C(=O)NCc1nnc2n1CCCCC2
",2.7787,0.873457324754,2.283978528062839
"CCOc1ccc(Oc2ccc(F)cc2N)cc1
",3.5989,0.8183333618449999,1.6806407653584312
"O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1F
",3.9584,0.822506549852,1.7403805168768491
"Cc1cccc(CC(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)c1
",3.15052,0.727115529433,2.6384571173122358
"Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
",2.5814,0.394416153902,2.3601808200685093
"c1ccc2[nH]c(-c3cncc(N4CCCCC4)n3)nc2c1
",3.0102,0.774829971675,2.266267796256344
"Cc1ccnc(-n2nccc2NC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
",2.71782,0.941006065552,3.4338776049525377
"COc1ccccc1CN1C(=O)C(O)=C(c2ccccc2)[C@@H]1c1cccc(Br)c1
",5.5105,0.542256780972,2.59392777001241
"C[NH+]1CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1
",1.5343,0.8804176793940001,3.911227574878012
"O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1cccc(C(F)(F)F)c1
",4.4006,0.436816358701,2.6268370023267416
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1cncc2ccccc12
",2.6953,0.785884571243,3.0304602586944287
"Cc1nc(C[NH+]2CCN(Cc3cc(C)n(-c4nccs4)c3C)CC2)no1
",1.14276,0.735966031497,3.8349365663867374
"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(CC1CCC1)[C@H](C)c1ccccc1
",4.59504,0.756012634394,3.326360842152424
"O=C(NNC(=O)c1ccncc1)NC1CCCCC1
",1.3583,0.711242111213,2.0147675449231173
"O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(C2CC2)no1
",2.4136,0.762667294187,2.3120249968717648
"O=C1CO[C@@H](c2ccc(OC(F)(F)F)cc2)CN1
",1.7727,0.888665402965,2.9215698815266578
"Cc1n[nH]c(C)c1CCOC(=O)[C@@H]1C[C@@]12CCCc1ccccc12
",3.4064400000000004,0.859409018699,3.854893063718541
"CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@H](C)O)CC1
",1.48668,0.853397892131,3.116948893213232
"Cc1ccc(C)c2c(=O)cc(CNCc3cnn4cccnc34)[nH]c12
",2.47744,0.601049248154,2.8347262361766425
"CNC(=O)COC(=O)c1ccc(F)c(F)c1
",0.8676,0.794308701406,1.7723184216810672
"CN(CCCNC(=O)C1=Cc2ccccc2OC1)S(C)(=O)=O
",0.8601,0.799922772026,2.445887039406177
"COCC(=O)Nc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)C(=O)CO2
",2.2099,0.769133462249,2.346513326774508
"COc1ccc(OC)c(N[C@@H]2CCCS[C@@H]2C)c1
",3.3998,0.887434028152,3.1389281135223066
"NC1=NC(=O)[C@@H](CC(=O)N[C@@H](c2ccc(F)cc2)C2CC2)S1
",1.7398,0.8715246487970001,3.1944735938603883
"C/[NH+]=C(\N)SCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1
",1.0240200000000002,0.640759668383,3.57158095931702
"CC(C)[NH+]1CCCC[C@H]1C(=O)Nc1ccc(C[C@H]2NC(=O)NC2=O)cc1
",0.2214,0.58099692887,4.232624672398268
"O=C(NCc1ccsc1)C(=O)Nc1ccc(-c2nccs2)cc1
",3.1265,0.7056682635770001,2.2220830565559218
"COC(=O)[C@H](NC(=O)CNc1ccc(C#N)cc1)c1ccccc1
",2.00068,0.797537300114,2.4380535219682
"CC(C)CCNc1cc(C(=O)N(C)C)ccc1Cl
",3.4998,0.8665395858600001,1.9426038875303784
"CC(C)CC1(C(=O)N(C)[C@H](C)CC[NH3+])CCCC1
",2.0718,0.779209402786,3.916994458449735
"CNC(=O)C[C@@H](C[NH3+])N1CC[C@H]([NH+]2CCCC2)C1
",-2.514,0.537191698812,5.513475624834523
"Clc1cccc2ccncc12
",2.8882,0.577482971378,1.799602740143385
"C[NH+](Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[C@H]1CCc2ccccc21
",2.347,0.563738754902,3.8183173806139616
"C[C@H]1[NH2+]C[C@@H](c2ccccc2C2CC2)O[C@@H]1C
",1.9757,0.8331177321369999,4.326368877525427
"CC(=O)Nc1ccc(Nc2nc(-c3cccs3)cs2)cc1
",4.5736,0.708382878349,1.9968118423741623
"C[C@H]1C[C@@H]1[C@H](O)[C@@H]1CCOC2(CCC2)C1
",2.3526,0.758553394186,4.688534244507482
"C[C@H]([NH3+])C(=O)N(C1CC1)C1CCC([NH+](C)C)CC1
",-0.9365,0.7024300005949999,4.741111766142042
"O=C(CCn1cnc2sccc2c1=O)OCCN1C(=O)c2ccccc2C1=O
",1.6875,0.467407193201,2.3834558138934323
"Cc1ccc(-c2nc(CN3CCN(C(=O)[C@H]4CCCO4)CC3)co2)c(C)c1
",2.7816400000000003,0.8244901637559999,2.8428692694437707
"CCC(CC)[C@@H](NS(=O)(=O)N(C)C)c1cccs1
",2.6214,0.836361418576,3.12627234306512
"CNC(=O)c1oc2ccccc2c1CSC1CCCCC1
",4.3583,0.873896022156,2.3927664451484354
"C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cccc(Cl)c1
",2.1888,0.912796398788,2.4044033511830385
"Cc1c(N)cccc1OC[C@H]1COc2ccccc21
",3.13222,0.845470567754,2.7053998466117086
"Cc1nc(CNC(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CC2)no1
",3.34732,0.8469272959980001,2.950991765289982
"Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccnc2C)c1C
",3.30916,0.623391579278,3.3122584288947086
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
",3.4944,0.55414520671,3.6811269935694746
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",3.2188,0.812140212487,2.88692722676781
"c1csc([C@H]2CN(Cc3cnc[nH]3)CCO2)n1
",1.4397,0.904382011617,3.259951553212403
"COc1ccc2s/c(=N\C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)n(CCSC)c2c1
",2.1733,0.68574210876,3.1550360593690048
"COCCNS(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1cnccn1)C2
",0.5998,0.7549882854600001,2.3616199260540967
"Cc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3c2)cc1C
",4.2457400000000005,0.697012246805,2.9438489154994123
"COc1ccccc1NC(=O)c1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
",3.9688,0.5226594923960001,2.290505680891874
"Cc1cc(Br)oc1C(=O)NNc1cccnc1Cl
",3.1558200000000003,0.660649642094,2.6746071182996065
"Cc1nn(CCCl)c(C)c1C(=O)NNC(=O)C(C)(C)C
",1.54584,0.662726069665,2.6062820675807874
"CC1CCN(C(=O)C2CCN(C(=O)CCc3cccc(Cl)c3)CC2)CC1
",3.7697,0.7783419281630001,2.0296808408150118
"O=C1C[C@@H](c2ccsc2)c2cnn(-c3ccc(Br)cc3)c2N1
",4.1704,0.7034707440960001,3.2039596011830387
"Cc1ccc(N(C[C@@H]2C=c3ccccc3=[NH+]C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1C
",1.19574,0.494032098748,3.715364813315296
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1cccc2ncccc12
",1.8807,0.867273874913,4.412607082370141
"COc1ccc(-c2ncc(C(=O)Nc3ccsc3)s2)cc1
",4.1325,0.756971418302,2.1944872522102283
"C[C@@H]1CN(c2nnnn2Cc2ccc(-c3ccccc3)cc2)CC[C@]1(C)O
",2.9856,0.764060108812,3.1884749180770804
"O[C@@H](c1ccc(Br)c2ccccc12)[C@@H]1COCCO1
",3.0511,0.912558148554,3.1493080234860087
"CN1C[C@H]([NH2+]C[C@H]2Cc3ccccc3S2)CCC1=O
",0.8876,0.904258181982,4.3683561353741185
"CCCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(=O)OCC)n(C)c1=O
",0.6267,0.722134818193,3.340320286708909
"CCn1nc(C)c(NC(=O)c2ccc3ccccc3c2O)c1C
",3.63094,0.755935865844,2.078217417204604
"CCc1nc([C@@H](C)NC(=O)N(CCC(F)(F)F)C2CCC2)cs1
",4.283,0.798792300717,3.2118398662256986
"CCN1C(=O)/C(=c2\sc3nc(-c4cccnc4)nn3c2=O)c2cc(Br)ccc21
",2.2599,0.465463765558,2.6936563908165105
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",4.9328,0.5142083258919999,3.3668000112877063
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"C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1
",4.5211,0.790814185463,1.8764298063804503
"C#CC[C@@]1(C(=O)[O-])CCCN1C(=O)OC(C)(C)C
",0.5293,0.685385970773,3.845169560741061
"O=C(NCc1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1
",3.2019,0.7373386062880001,2.8901889423539235
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",2.36172,0.5481613767629999,3.1324176883062713
"O=S(=O)(NCC1(c2ccccc2)CCOCC1)c1cc(F)cc(F)c1
",2.9915,0.874960257915,2.3833853640206293
"C[C@@H](OC(=O)C(C)(C)c1cccc(Cl)c1)c1ccccn1
",4.317,0.756995605146,2.7792978849854797
"CCCCN1C[C@@H](C(=O)N(CC)CC)CC1=O
",1.5034,0.712530733085,2.612652595903729
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",2.1644,0.8711166590200001,3.7879011972251715
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",2.37612,0.54363194197,4.399073379845133
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"CC(=O)[C@H](NC(=O)CSCc1ccccc1)C(C)C
",2.6496,0.8313912788310001,2.37272213278707
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",1.8849,0.70930474905,3.22656292774289
"COc1ccc(CCN(C)C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1OC
",3.52622,0.5474658234790001,2.292958623101504
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H](O)c1ccccc1Cl
",2.5372,0.7024253779899999,2.863036518631292
"O=c1cc(C2CCC2)ncn1Cc1cc(=O)n2ccsc2[nH+]1
",1.0476,0.735001793802,3.797103576966977
"COc1ccccc1[C@H](CNC(=O)N(C)[C@H](C)c1ccccc1)[NH+](C)C
",2.2834,0.80102537589,3.5929435344601157
"Fc1cccc(NCc2noc([C@H]3COc4ccccc4O3)n2)c1
",3.3333,0.778064251548,2.830284087260406
"CC[NH+](CC)CCN(C(=O)c1ccc(F)cc1O)[C@@H]1CCS(=O)(=O)C1
",0.0853,0.729084603762,3.90412399035392
"CC(C)Cn1c([C@@H](O)[C@@H](O)C(=O)[O-])nc2cc(Cl)ccc21
",0.4899,0.854096028098,3.6044411819121422
"COC[C@H](C)N1CCN(C(=O)c2cnc(-c3ccsc3)s2)CC1
",2.6643,0.827608031852,2.9854309557813057
"O=C(CCOC1CCOCC1)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",2.8094,0.840725707088,3.2629696602477285
"CN(CC(C)(C)O)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",3.3822,0.753174955224,2.2282254852486982
"Cn1nccc1[C@H]1CCCN(Cc2nc(-c3ccccn3)no2)C1
",2.2447,0.734426356215,3.0064539680838074
"CC(=O)NCCNc1cc(C)[nH+]c(N2CCCCC2)n1
",0.74242,0.792685786624,3.3128000059177527
"Cc1n[nH]c2c1[C@H](Cc1ccccc1)C(C#N)=C(N)O2
",2.1307,0.874410827067,3.3756739270395424
"C[C@H](NC(=O)CSCC#N)c1ccc(F)cc1F
",2.39878,0.8360996260510001,2.763619909784115
"CC1CCN(C2=NC(=O)[C@H](CC(=O)Nc3ccc(N(C)C)cc3)S2)CC1
",2.8111,0.8721913339890001,2.818981875451513
"C#CCn1/c(=N/C(=O)C2CC2)sc2c(C)cc(C)cc21
",2.79014,0.7760939819249999,2.8153406904963307
"N[C@@H]1CS(=O)(=O)C[C@H]1Cl
",-0.6505,0.511650339859,4.140149075633383
"O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cccs1
",1.4205,0.7104857733419999,3.061769261131265
"CCn1c(SCC(=O)N2N=CC[C@H]2c2ccccc2)nnc1-c1ccc(Cl)cc1
",4.6699,0.514303266125,2.911117992440584
"COC(=O)c1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1
",3.3638,0.667466831202,2.2082068675618327
"Cc1ccc2c(c1)NC1(CCN(S(=O)(=O)c3ccc(NC(=O)CC(C)C)cc3)CC1)c1cccn1-2
",4.87582,0.508967190955,3.1471569938485464
"COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc(C)cc3)[C@@H]1CC2
",3.87352,0.8094218719399999,3.0442429626465555
"CC(C)Oc1ccc(C(=O)NC[C@@H](C)N2CCOCC2)cn1
",1.3193,0.868162867083,2.6981457829448257
"O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
",4.6219,0.604861743265,2.1343383184524765
"COc1cc(-n2cc(C(=O)Nc3cnn(C)c3)c3ccccc3c2=O)cc(OC)c1OC
",3.0023,0.495983544276,2.405224819319013
"C[C@H]1OCC[C@H]1C(=O)Nc1ccsc1C(=O)[O-]
",0.4751,0.867807535474,3.8688665515505964
"COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCC[C@H]1C1CCCC1
",3.5835,0.8715785960870001,2.610138250583232
"CN(C(=CC=O)N(C)c1ccccc1)c1ccccc1
",3.2995,0.601936097889,2.4743546617881997
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc2c(c1)OCO2
",2.6166,0.881983805794,3.480619341385978
"Cc1cc(N(C)C)ccc1NC(=O)C[C@H]1SC(N)=NC1=O
",1.3463200000000002,0.8859639945059999,2.835986367464889
"CN1C(=O)/C(=C/c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)SC1=S
",3.48,0.546402782166,2.1428102412617243
"CC(C)[C@@H](O)CCNC(=O)NCc1cccc2ccccc12
",3.0460000000000003,0.7588956966760001,2.4534797779820465
"O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NNc1ccccc1
",0.462,0.6204145579429999,3.4436527321107184
"COc1cc2s/c(=N/C(=O)c3ccn(C)n3)n(C)c2cc1OC
",1.7316,0.7378874409810001,2.5854907345122964
"CC[NH+]1CCN(c2ccc(/N=C\c3cc(OC)ccc3O)cc2)CC1
",1.8762,0.8225068332050001,3.3563973900227966
"Cc1ccc(CCC(=O)Nc2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1
",3.34132,0.751222784451,2.5437746652858118
"O=C1C[C@H](C(=O)Nc2ccccc2F)NC(N2CCN(c3ccc(F)cc3)CC2)=N1
",1.97,0.8091695858939999,2.9233729891673885
"O=S(=O)(c1cccc(F)c1)N1CCc2sccc2[C@@H]1c1ccccc1
",4.2236,0.661645544728,2.622561999403695
"O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCc2ccc([N+](=O)[O-])cc21
",4.6556,0.4220677268020001,2.5208675452497746
"C#CC[C@H](C)OC(=O)CCOc1ccc(C)cc1C
",3.02734,0.5759560594259999,2.781340771840325
"COc1nc2ccccc2cc1C[NH+]1CC[C@H](Oc2cccnc2)C1
",1.8746,0.777709179064,4.030088773896591
"Cc1cccc(C[S@](=O)[C@@H](C)c2nc(-c3ccccc3)no2)c1
",4.05492,0.683498337958,3.1485181536346243
"Cc1ccc(=O)n(CC(=O)NC[C@@H]2CCC(C)(C)c3ccccc32)n1
",2.52312,0.929427041528,2.9408943070960003
"Cc1cnc(C(=O)NCCCO[C@H](C)c2ccccc2)cn1
",2.68272,0.7950686043780001,2.562450603930291
"Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)NC(N)=O)n2)cc1
",1.45562,0.7472502713770001,2.8210225534204927
"CCOC(=O)CNC(=O)C1CC[NH+]([C@H]2CC[C@@H](CC)C2)CC1
",0.5393,0.7178131023019999,4.28158206719562
"COc1cccc(C(N)=O)c1OCC(=O)N1CCN([C@@H](C)c2ccccc2)CC1
",2.0783,0.776536771569,2.5585242776188206
"CC[C@](C)([C@@H](O)Cc1ccc(F)cc1Br)[NH+]1CCCC1
",2.339,0.8423440525229999,4.559824385842439
"NC(=O)Cc1nc2ccccc2n1C[C@@H](O)COc1cccc2ccccc12
",2.6572,0.5176413445620001,2.6418695899409954
"CO[C@H]1CCCC[C@@H]1NC(=O)N[C@H](C)c1cccc(C#N)c1
",2.87608,0.8907134790989999,3.148321310439867
"CC[NH+](CC)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1
",2.8245,0.432240725351,3.6640468357872047
"COC[C@@H]1CN(C(=O)C(=O)Nc2c(C)cc(C)cc2C)CCO1
",1.42416,0.864348784708,2.8448362504865976
"CCC[C@H]1C[C@@H]1NC(=O)c1sc(-c2nc[nH]n2)nc1C
",2.15502,0.886882492464,3.942710407189512
"COC[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(N)=O
",1.1644,0.6607079638719999,2.650330131658478
"CC(=O)C(c1ccccc1)c1ccccc1
",3.4075,0.743127254692,1.6149437930740866
"N#C[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2
",2.51218,0.931627348981,5.055980044467047
"CN(CCOc1ccccc1)Cc1cc(=O)oc2cc3c(cc12)CCC3
",3.7925,0.615969285824,2.252654388249086
"CC(C)(C)C(=O)C[C@H]1CCO[C@]2(CCSC2)C1
",3.294,0.7450463292910001,4.416797445710544
"CC(=O)c1ccc(SCC(=O)NCc2ccc(Cl)nc2)c(F)c1
",3.4852,0.480098398744,2.1544058787430647
"CC/C(N)=N/OCc1ccc(OC(F)F)cc1
",2.4868,0.4744189373080001,2.4114911317587233
"C[C@@H](NC(=O)NCCO)c1cc2ccccc2o1
",1.7853,0.777324704892,2.524711257092269
"CCn1nc(C(=O)NCCc2ccc(C)o2)c(=O)c2cc(F)ccc21
",2.42942,0.771693455051,2.3906956317810373
"Cc1cc([N+](=O)[O-])ccc1NC(=O)NCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O
",2.17942,0.357697691288,4.3951007672604705
"Cc1ccc(N/C([S-])=[NH+]\C2CCCCC2)cc1S(=O)(=O)N(C)C
",0.97342,0.486903399899,3.4096584542925137
"CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)N[C@@H](C)[C@H]3CCCO3)cc2)CC1
",0.0292,0.617296228488,3.9824113973514255
"COc1cccc(OC[C@@H]2CCCN(C(=O)c3cnn4cc(C)cnc34)C2)c1
",2.97752,0.673929332979,2.8464798463512526
"O=C([O-])/C=C/c1cc(F)cc(C[NH+]2CCC[C@H]2CO)c1
",-0.8716,0.721567849498,4.989457862365915
"CCc1nn2c(=O)cc(CNc3ccccc3Cl)nc2s1
",2.9789,0.7946280111059999,2.3450466973552477
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1N1CCCC1
",4.1895,0.837499858248,2.778597795069201
"CC[C@@](C)([C@@H](O)Cc1ccc(F)c(Br)c1)[NH+](C)C
",1.8048,0.855938314649,4.1720680961929535
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N(C)CCc2ccccn2)C1
",2.3453,0.8674658192739999,3.662697394102493
"CC(C)C[C@H]1NC(=O)OC1(c1ccccc1)c1ccccc1
",4.0847,0.8881737165870001,2.9894264281061163
"CC(C)CC[C@@H]1CCC[C@@H]1Nc1ccc2nnnn2n1
",2.5361,0.905532088385,3.5086568960908115
"Cc1cc(=O)[nH]cc1C(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
",1.5339200000000002,0.873685724452,3.3037416207920263
"CC(=O)Nc1ccc(NC(=O)N2CCC[C@@H]2C(N)=O)c(Cl)c1
",1.78,0.7945361263040001,2.465199505029192
"CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)CCC4CCCC4)C3)[nH]c2=O)C1
",1.3739,0.7802414930320001,3.28327418381019
"Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Cl)cn4)C3)c2)no1
",3.1943200000000003,0.6024715590349999,3.087989230354381
"CC(C)Oc1ccc(C[NH2+][C@H]2CCN3CCCC[C@H]23)cc1
",2.164,0.902851465431,3.789087425832156
"[NH3+]C[C@H]1CCC[C@H]1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",2.6910000000000003,0.6828056046100001,3.7446428701777763
"CCCc1cc(NC(=O)C(=O)N(C)Cc2nccs2)n(C)n1
",1.4262,0.853521772533,2.8245157909824687
"C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cn(C)nc1-c1ccccc1
",2.4371,0.7474600174860001,2.615991576868481
"Cc1cnc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cn1
",3.99252,0.31599353571100003,2.807777653108099
"CCOc1cccc([C@H]2C(C#N)=C(N)O[C@@H]3N=NC(C)=C32)c1O
",2.66448,0.886941657167,3.921191558354904
"N#Cc1ccccc1N1CCCN(c2cc(Cl)nc(N)n2)CC1
",2.30058,0.8531606326540001,2.3116796331136933
"CCCC[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(N2CCOC2=O)cc1
",4.1236,0.7834654652509999,3.0260422042500217
"C=CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",1.9801,0.866653521499,1.8863653935742803
"O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC1(c2ccccc2)CCC1
",2.3572,0.856593418985,3.030605476189349
"CC(C)C1(Cc2cccc(F)c2F)C[NH2+]C1
",1.7267,0.8142504931610001,3.5364826435057566
"O=[N+]([O-])c1ccc([C@@H](O)CNc2cnc3ccccc3n2)cc1
",2.6835,0.552444505109,2.5916568299071785
"CC(C)[C@H]1CCCN1S(=O)(=O)c1ccc(CC(N)=S)cc1
",2.3243,0.8447410972930001,2.743151549651122
"COc1cccc(C(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)n1
",3.3197,0.8678563740449999,2.1391458063123885
"CCN(CC)c1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
",3.891880000000001,0.557947284715,3.3921788130592603
"C[C@H]1C[C@H](Nc2nc3ccccc3o2)C(=O)N1c1ccccc1
",3.4337,0.7883773638510001,3.138262888004732
"CC(=O)n1cc2c3c(cccc31)C(=O)C[C@@H]2C(=O)[O-]
",0.7213,0.7656419386869999,3.613409410893581
"N#Cc1c(NC(=O)c2cccc3ncccc23)sc2c1CCC2
",3.90898,0.752773186921,2.1689179589669454
"Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1cnn(CC2CC2)c1
",3.77902,0.777254985949,3.145734100436989
"Cc1oc(-c2ccccc2)nc1CC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.37432,0.880903433328,3.773443907810004
"Cc1nc(C)c([C@@H](C)N(C)C(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)s1
",3.99506,0.848773124816,2.932615503526831
"Cc1c([C@@H](C)NC(=O)Cc2cccc(OCC#N)c2)oc2ccccc12
",4.0635,0.701883539753,2.7453758036262634
"Cc1ccnc(-n2nc(-c3ccc(F)cc3)c(C#N)c2N)c1
",2.8357,0.7819512347419999,2.35678315867559
"COc1ccc(C[NH+](C)C2(CO)CCSCC2)c2ccccc12
",2.1212,0.8833907497310001,3.878942144592494
"CC(C)C[C@H](CCO)CNS(N)(=O)=O
",-0.1758,0.578158882841,3.1807682719961115
"Cc1ccc([C@@H](C)C(=O)N2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)cc1
",4.52352,0.622653374697,2.831150927169169
"CC(=O)[C@@H](CC(=O)c1c([O-])n(-c2ccccc2)c2ccccc2c1=O)Sc1nnc(N)s1
",2.8207,0.323393874202,3.447180197930681
"Cc1cc(C[S@@](=O)CC(=O)N(C)Cc2cccs2)on1
",1.95182,0.8222590789920001,3.2390738113657416
"COCCOCCNc1nc2ccc(N)cc2o1
",1.4849,0.578311597765,2.4490109881220903
"Cc1ccc(CC(=O)N[C@H](C)c2ccc(OC(C)C)cc2)cn1
",3.59712,0.864250407255,2.3966642381239627
"C[NH+](C)CCN(Cc1ccccc1)C(=O)NCc1nnc2n1CCC2
",0.0806,0.768584075766,3.1224223900227965
"Cc1cc(C)c2c(N(C)C)nc(C(=O)NCc3cccnc3)nc2n1
",2.03264,0.7884666506550001,2.5725589284843338
"Nc1cc[nH+]c(N2CCC[C@](Cc3ccc(F)cc3)(C(=O)[O-])C2)n1
",0.1962,0.885133073592,4.138304200701232
"CCCN(CCO)C(=O)Nc1ccc(OCC)c(C)c1
",2.6299200000000003,0.804196295263,1.9813440471396893
"C[C@@H]1CN(c2ccc(NC(=O)C[NH+]3CC(C)(C)C3(C)C)cc2)C[C@@H](C)O1
",1.942,0.867568304472,4.170797494791001
"COc1cc(F)ccc1N1CCN(CCS(N)(=O)=O)CC1
",0.2448,0.8624853916069999,2.1202319493446358
"CCCCNC(=O)[C@H](C)Sc1nc2ncccn2n1
",1.5212,0.6470118024189999,2.898298168290029
"Cc1ccc(NC(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)c(F)c1
",0.95022,0.818863244838,3.659977952276005
"COc1ccc(OC)c(Nc2[nH+]cnc(N3CCCc4ccccc43)c2N)c1
",3.323,0.695503436109,3.090368228423348
"CC(C)(CNC(=O)[C@@H]1C[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2
",3.0503,0.888135423214,3.1789149190755017
"Cc1ccc(CS(=O)(=O)N(C)Cc2ccccc2)cc1
",2.95682,0.8403756715940001,1.7596622239628663
"Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(O)c1
",1.28762,0.80568046751,2.939843437474181
"O=C(NCCC1=CCCCC1)[C@@H]1CCn2c(nc3ccccc32)C1
",3.6054,0.851811404325,2.922649634389334
"COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3Cl)C2=O)cc1
",2.58892,0.7365450283310001,3.1847765392731078
"C[C@@H](CNC(=O)N1CCC[C@@H]([NH+](C)C)C1)c1ccc(F)c(F)c1
",1.3868,0.871035493098,3.9050131586296297
"FC(F)(F)C1(C(F)(F)F)CCN(Cc2cnn3c2NCCC3)C1
",3.0154,0.830101171672,3.5864408718749328
"COc1ccccc1[C@@H](C)NC(=O)COc1cccc(C#N)c1
",2.82308,0.884309422551,2.3264658024730736
"C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
",1.8354,0.435304600298,3.253118492756021
"O=C([C@H]1COc2ccc(F)cc2C1)N1CCC(N2CCNC2=O)CC1
",1.393,0.888812329358,2.9496100763267705
"CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3c(C)cc(C)cc3c2C)CN1CC
",2.42186,0.75642386272,3.3680181773126465
"C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccn1
",4.2187199999999985,0.456404930591,2.2422298579419166
"c1ccc([C@@H](NC[C@H]2C[NH+]3CCN2CC3)C2CC2)cc1
",0.31,0.822856243441,5.05789642775723
"Cc1ccccc1OCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]
",-0.91448,0.806953493972,3.215146343884397
"Cc1ccc(CNC(=O)c2cc(-c3cccnc3)n3c2CSC3)o1
",3.58582,0.769531341973,2.825744672121885
"Cc1csc(CN2C(=O)CNC(=O)[C@@H]2C2CCCCC2)n1
",1.85882,0.932928586698,3.136638229813066
"COC[C@H](O)C[NH+]1CCC(NC(=O)c2cc3cc(Cl)ccc3o2)CC1
",0.8706,0.7188227834700001,3.945247698211927
"COc1ccc(NC(=O)CN2CCO[C@@H](c3ccccc3F)C2)cc1
",2.8463,0.899669334454,2.4015581532498462
"COc1ccc(NC(=O)N2CCC(Cn3c(C)nc4ccccc43)CC2)cc1
",4.29742,0.706066034595,2.0565784848336026
"COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
",3.7996,0.418196713764,2.085663945206744
"COc1ccc(C[NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)c(OC)c1
",1.1772,0.8100558345829999,4.043489361440656
"O=C1NC2(CCCC2)C(=O)N1Cc1noc(-c2ccc(Cl)cc2)n1
",2.7546,0.858453215886,2.8149673130364667
"COc1ccccc1-c1ncc(-c2cn(Cc3cnn(C)c3)nn2)cn1
",2.1925,0.5518573434049999,2.4837321210426087
"COC(=O)[C@@H](Sc1ncc[nH]1)c1ccccc1Cl
",3.0695,0.6833527304289999,3.012027999173717
"CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2Cl)c1
",4.3096,0.5995037104300001,1.99144363933722
"COC[C@H](C)NC(=O)/C=C/c1ccco1
",1.4439,0.7540456997730001,2.7367252007122858
"Cc1cc(F)cc([C@H]2CCCC[C@@H]([NH3+])C2)c1
",2.79232,0.7033075798019999,3.670162520344787
"Cc1ccc([C@H](O)[C@H]2CCOC3(CCCC3)C2)o1
",3.36082,0.858258650569,4.063964198712463
"Cc1cnc2nc(-c3ccc(C)c(Cl)c3)[nH]c2c1
",3.89514,0.6948998777519999,2.2367213083448565
"COC(=O)[C@@H]1CN(C(=O)CSC)CCN1C(=O)c1ccc(OC)cc1
",0.8842,0.731522966392,2.6243148422130584
"CC(C)OC(=O)[C@@H](C)CNC(=O)c1c[nH]c(=O)c(Br)c1
",1.4549,0.7989923194140001,3.0220232204472257
"Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1-c1ccc(CO)o1
",5.30642,0.626548218465,2.045000686726093
"O=c1oc2ccccc2n1[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1
",2.6679,0.7907824791820001,4.059169706129331
"COc1cc(F)c([C@@H](Br)[C@]2(C)CCCO2)c(F)c1
",3.9785,0.756952532991,3.755503882291352
"C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1c(F)cccc1F
",3.09,0.840787774966,2.7017637230140714
"O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[C@@H]2CCCC[C@@H]21
",2.1122,0.8111419233149999,2.885692149844732
"CCOc1ccccc1NC(=S)NC(C)=O
",1.9182,0.794571391099,1.8108953284951848
"COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1
",4.3260000000000005,0.279129880822,2.3328599302517574
"Cc1cccc(C)c1OC1C[NH2+]C1
",0.62784,0.718848893614,3.335174365393442
"CC[C@@](C)([NH3+])c1nc(-c2cc(F)ccc2C)no1
",2.0512200000000003,0.910317680174,3.470726032233093
"C[C@H]([NH3+])Cc1ccc(OC[C@@H]2COc3ccccc32)cn1
",1.8095,0.917521959188,3.628667249287389
"Cn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O
",2.0605,0.7178330118549999,2.4135451512168267
"CCC(CC)([C@@H](N)Cc1ccncc1Cl)[NH+]1CCCC1
",1.8423,0.846800422138,4.548136174003103
"CCC[C@@H]1C(=O)NCCN1Cc1cnc(-c2cccs2)s1
",2.9721,0.9116965260200002,3.1527983937474917
"Cc1ccc(SCCSc2ccccc2)c(N)c1
",4.46162,0.473970968229,2.0818589171161754
"C[C@H]1C[C@@H]([NH3+])CN(CC(=O)N2CCCCCCC2)C1
",0.7314,0.8163041561319999,3.4758860654440493
"CC(C)c1cc(C(=O)N(C[C@H](O)c2ccccc2)C2CCCCC2)n(C)n1
",4.052,0.805039559236,2.910270328303937
"Cn1cc(CNc2ncc(C(N)=O)cc2Cl)cn1
",1.1795,0.879951016107,2.35333204137653
"CC(C)COc1ccccc1NC(=O)COc1ccccc1
",3.7389,0.822565200323,1.6200420385054368
"O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1O
",3.1749,0.665889698295,1.9648898136810828
"CCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(c2ccccc2OC)CC1
",3.8775,0.540028492581,2.9076548386745493
"CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3F)cc2)C1
",4.148,0.6463611531710001,3.3350661711375773
"CC(C)CO[C@@H](C)c1noc(C[NH+](C)[C@@H]2CCS(=O)(=O)C2)n1
",0.005,0.778220908601,4.849110268256244
"O=C(NCc1cscn1)N1CCC(OCc2ccccc2F)CC1
",3.173,0.889109778986,2.3761877490449628
"O=C1NC2(CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)Oc2ccccc21
",1.5531,0.823797101753,3.0932508437106003
"O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cnc(Cl)c(Cl)c1
",3.2897,0.643025283812,2.1246872801326866
"COc1ccc(-c2cc(=O)n(CC(=O)NCc3ccc(Cl)cc3)cn2)cc1
",2.8887,0.7042516020399999,1.991600087712147
"Cc1cnc(C[NH2+][C@@H]2CCCc3ccc(C(C)C)cc32)s1
",3.71592,0.8903557060930001,3.912892845197682
"CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ncnc3c2CCC3)cc1
",3.5609,0.741130135689,2.4590811883732524
"Cc1ccc(C(N)=O)cc1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1
",2.49522,0.857956136118,2.6816124518923807
"CCc1cccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccccc2F)c1
",2.6936,0.837366148539,2.3322051056786077
"O=C(NCc1csc(=O)[nH]1)[C@H]1CC(=O)N(CC(F)(F)F)C1
",0.4634,0.8620990868889999,3.379673816857601
"COC(=O)CNc1cc(C)ccc1NC(C)=O
",1.53832,0.7852918475949999,1.931485645385708
"COCC1CC[NH+](Cc2nc3c(s2)C[C@H](C)CC3)CC1
",1.7092,0.922411874639,4.405768468432814
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)cc1
",3.88402,0.545740537773,2.8200845629676032
"Cc1ccc2c(c1C)NC(=O)/C2=N\NC(=O)CSCc1ccccc1
",3.00924,0.803389539353,2.536556978321821
"C[C@@H](c1ccccc1)n1c(=C(C#N)C#N)s/c(=C\c2ccccn2)c1=O
",1.94076,0.7204247687950001,3.3015589637094225
"COCCC[NH+]1CCC(NC(=O)c2cccc3c4c([nH]c23)CCCC4)CC1
",1.8603,0.6844650979449999,3.4965031770278947
"CCc1nc(CNC(=O)N[C@H]2CCC[C@H](CC)C2)cs1
",3.4735,0.854546606197,3.0831290306712944
"Cc1ccccc1C(=O)NCC(=O)N[C@H]1c2ccccc2C[C@H]1O
",1.49932,0.805074357724,2.7171880254570624
"Cc1ccn2nc(N[C@H](C)C[NH+]3CCCC3)nc2c1
",0.51682,0.858982427298,4.539015790667651
"CC(C)CCC[C@H](C)NC(=O)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1
",2.9003,0.788011644063,3.372770353586935
"CC(C)C[C@H](C(=O)NCc1cccc(CO)c1)N1CCCCC1=O
",2.2223,0.806382836978,2.704106942647609
"O=c1c(NCc2ccc3c(c2)OCO3)c(-c2ccc(Cl)cc2)c1=O
",2.9438,0.732325166208,2.184648857501724
"Cc1sc(Br)cc1S(=O)(=O)N[C@@H]1CC[NH+]2CCC[C@H]12
",0.91692,0.848511216846,5.0717299765098245
"CO[C@@]1(C)C[C@H](N(C)C(=O)NCc2csc(C(C)C)n2)C1(C)C
",3.6115,0.868710652694,3.8796541962805033
"CCC[NH2+][C@@]1(CO)CC[C@@H](n2c(C)nc3ccccc32)C1
",1.77422,0.887283721768,4.217376126967086
"COc1cc(OC)cc(-n2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)c1
",3.89624,0.473415915214,2.427589966804124
"Cc1cc(CO)c(O)c(CO)c1
",0.6852199999999999,0.619109543741,2.2536002152539907
"O=S(=O)(N[C@@H](Cc1ccccc1)C1CC1)N1CCCCC1
",2.3280000000000003,0.8777680757170001,2.6147259221207584
"C[C@H]([NH2+][C@@H]1CCO[C@]2(CCOC2)C1)c1cccc(F)c1
",1.7882,0.922449201736,4.939446493560653
"CC(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCC2
",3.1574,0.6979007631309999,2.8192152725273325
"O=C(C1CC1)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1
",2.9141,0.867017060712,2.806907851502853
"CCCCNC(=O)CSc1nncn1-c1cccc(Cl)c1
",2.9291,0.622576894164,2.102605158893708
"Cc1ccccc1-n1ccn(CC(=O)N2CCCc3ccccc32)c(=O)c1=O
",2.28702,0.661230327486,2.342244467739585
"Cc1c(C)c2ccc(NC(=O)c3cccnc3)cc2[nH]c1=O
",2.79224,0.757917549048,2.064457352223979
"C#Cc1cccc(N(C)S(=O)(=O)Cc2cccc(OC)c2)c1
",2.6427,0.794235133434,2.3154381112851183
"CC(=O)Nc1ccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCC[NH+]3C)cc1
",2.0694,0.838363688792,4.065853407825132
"CC(C)(C)c1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1
",1.7865,0.8348346648360001,2.0048252300255225
"CC(C)[C@@H](S[C@@H](C)[C@@H](C)O)C(=O)N1CCC(C(N)=O)CC1
",1.2374,0.7811807804080001,3.6618511608722852
"CC[C@@H](C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
",3.0055,0.504084016143,2.7730987887013523
"COc1cccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1
",3.72766,0.7157102634110001,2.390623160615972
"COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1
",4.5818400000000015,0.577577982262,1.820902449027784
"Cc1ccc(Cl)cc1NC(=O)C(=O)NCCNC(=O)c1ccco1
",1.72612,0.569279003106,2.0465280967569512
"Cc1nc(C(C)C)sc1C(=O)N1CC[C@@]2(CC(=O)c3ccccc3O2)C1
",3.82502,0.781171965427,3.5569456418397865
"CC[NH2+][C@H]1CCC[C@@H]1CCS(=O)(=O)C(C)(C)C
",1.3418,0.821660960034,4.561782165298551
"CC1([NH2+][C@H]2CCOC3(CCCC3)C2)CCCC1
",2.3743,0.7855875997030001,4.8095687236792735
"O=C1Nc2ccc(S(=O)(=O)NC3CCCC3)cc2C1=O
",1.0423,0.825907115861,2.2597581030837457
"Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1
",2.39794,0.94320665898,2.4451560984357865
"CCc1nnc(NNC(=O)c2cccc(C)c2)nc1[O-]
",0.57292,0.8038938189210001,2.7970828283584708
"Cc1cscc1-c1noc(SCC(=O)[O-])n1
",0.94852,0.7677625688549999,3.5047823215021774
"C#CCOc1ccc(F)cc1NC(=O)CN1CCCOC1=O
",1.6185,0.846710233647,2.4225233571867566
"CC[C@H](NC(=O)N(C)C[C@H]1CCCO1)c1cc(F)ccc1F
",3.2363,0.892358390695,3.0730382849070472
"CCC(CC)[NH2+]CCc1nncn1C1CC1
",0.9075,0.75783221403,3.986748475348332
"CSc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc1
",2.3784,0.698604820222,2.045318078715294
"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1cc(C(=O)[O-])ccc1F
",0.4956,0.8415100933499999,4.545394400827453
"Cc1cc2n(C[C@@H](O)COc3ccc(C(C)(C)c4ccccc4)cc3)c(C)cc(=O)n2n1
",3.87864,0.466617061877,3.0645894286999114
"O=C([O-])CCNC(=O)CSc1nc2[nH]cnc2c(=O)[nH]1
",-2.0055,0.4382089396360001,3.2251416195672618
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1cc2ccc(F)cc2s1
",3.1733,0.711336245531,3.9520052324477963
"C[C@H]1CCC[C@](O)(CNc2nc3ccc(N)cc3o2)C1
",2.7631,0.7458297885070001,3.469235103545788
"CCCc1nc(-n2cccc2)sc1C(=O)N[C@@H]1CCCc2ccccc21
",4.6937,0.6810698242730001,2.9599246656461773
"CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCCC2
",4.3749,0.611275539311,1.974401236176643
"Cc1c(F)cccc1NC(=O)N[C@H]1CCC[C@H]1C
",3.44422,0.8115624857520001,2.666303932526832
"CCOc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1
",4.0957,0.671692454353,3.0200098519381986
"CC(C)(C)CC(=O)N1CCC[C@@H]1C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
",3.7148,0.784513765487,2.997773120645713
"CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccccc2C)CC1
",2.95392,0.878007612453,1.8173057820178402
"COc1cccc(OC)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C
",3.17272,0.665887675867,1.8699112015452624
"COC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccc(C(F)(F)F)nc2C)CC1
",2.94472,0.8344696987770001,2.983739538658945
"CCCc1noc(Cn2nc(C(C)(C)C)ccc2=O)n1
",1.9246,0.8576294354269999,2.528282228957872
"CC(C)CC[C@@H](C)NC(=O)NCC(C)C
",2.7663,0.6971193805789999,2.4761545329185406
"Cc1nc2ccc(NC(=O)c3ccc(C)c(C)c3)cc2s1
",4.47386,0.7247113916879999,1.8190590050475528
"CC(C)[NH+]1C[C@H](C)[C@H](NCC(C)(C)[NH+]2CCC[C@@H](C)C2)C1
",-0.019,0.670766103495,6.2142951493034495
"CCOc1cc2c(cc1[C@@H](O)C=C(C)C)O[C@@H](C)C2
",3.4083,0.8280880180069999,3.5000692015387247
"COc1ccc(/C=C/C(=O)Nc2ccccc2S(C)(=O)=O)cc1OC
",2.7592,0.795863989683,1.982146888350556
"C[C@@H](SCc1noc(C(C)(C)C)n1)C(=O)N1CCCCCC1
",3.3914,0.832279074165,2.9689772477782483
"COc1ccc(N2CC(=O)N3CCC[C@H]3C2=O)cc1
",1.0328,0.808810642072,2.5441981682900305
"Cn1cnnc1Sc1ccccc1[N-]S(=O)(=O)c1cc(Cl)sc1Cl
",4.7287,0.570031702994,3.5531301633470798
"O=c1oc2c(-c3c(O)c(=O)oc4ccccc34)cc(O)cc2s1
",3.0391,0.515018873327,2.8625516072933603
"COC(=O)[C@H](NCc1cccc(OC)c1)c1ccccc1Cl
",3.3525,0.81397235147,2.3569430534162894
"CC[C@H]([NH2+]Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)c1ccncc1
",4.76584,0.46687662465,3.4311304193074177
"Cc1ncc([C@@H](C)N[C@H](C)[C@H](OC2CCOCC2)c2ccccc2)s1
",4.42752,0.759211053205,3.6914419933999754
"CC(C)C[C@@H](C[NH+](C)C)n1c(CCl)nc2cnccc21
",1.9018,0.831384025502,4.047543901275832
"CCSc1nnc(NC(=O)c2sc3cccc(F)c3c2C)s1
",4.56462,0.527242389774,2.398658841057724
"Cc1cnc(C(=O)N[C@H](C)c2ccc(NC(=O)c3ccncc3)cc2)cn1
",2.92332,0.721835996204,2.527750311478659
"CC[NH+](CC)CC(=O)N(C)Cc1ccc(O)cc1
",0.2753,0.780460633603,3.252257184233674
"O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
",3.0422,0.789180659823,2.039358104848276
"CC(=O)N1CCc2cc(NC(=O)c3ccccc3O)ccc21
",2.5535,0.892713958391,1.911363555697923
"CCNC(=O)NC(=O)[C@H](C)Nc1ccc2c(c1)CCN2C(C)=O
",1.2417,0.788152337217,2.7116670197173693
"N#C[C@@H]1C(=O)N=C2C(=C1c1ccccc1Cl)CCc1ccccc12
",4.20908,0.7539616141750001,3.2870127979863
"O=C(c1ccccc1Cl)N(Cc1ccccc1F)C[C@H]1CCCO1
",4.3005,0.773375957829,2.42593855049466
"C[C@H]1CN(CC(=O)Nc2cc(F)ccc2F)CC[C@@H]1[NH3+]
",0.8556,0.8779986966940001,3.3871457844438364
"C[C@@H](CCN1CCOCC1)[NH2+][C@H](C)c1cccc(N2CCOC2=O)c1
",1.3784,0.8173783745550001,3.8473056657884825
"Cc1ccc(NC(=O)c2cnn(CC(C)C)c2C(F)F)c(N(C)C)n1
",3.49842,0.8457358786210001,2.7457474474280783
"OC1(c2ccc(Br)cc2F)[C@H]2CCC[C@H]21
",3.2057,0.8186381235410001,3.596243656247029
"Oc1ccc(Br)c(CNc2cnn(C[C@H]3CCCO3)c2)c1
",3.1423,0.856319158414,2.9158861617172285
"CCn1cc[nH+]c(N2CC[C@@H](COCc3ccccc3)C2)c1=O
",1.7254,0.821950494726,3.595317930001114
"CC(C)[C@@H](CCl)Cc1cccc(O)c1
",3.4457,0.7425466714110001,2.6933844663280957
"CC(C)(C)OC1CC[NH+](CCn2c(=O)oc3cccnc32)CC1
",0.8519,0.921472145352,3.898301429778568
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N[C@@H](C)c1cccc(Cl)c1)C2=O
",3.654,0.730247188844,3.772805016530052
"CCCS(=O)(=O)N1CCN(C(=O)[C@@H]2C=C(c3ccc(C)c(C)c3)N=N2)CC1
",2.36274,0.7744084971549999,3.3745625712189184
"C[NH2+]C[C@@H](Cc1nc(C)cs1)c1ccc(Br)cc1
",2.73352,0.894926805467,3.683493157544757
"Cc1cccc([C@@H](C)NC[C@@H](C)c2c(C)noc2C)c1C
",4.36258,0.8496166862100001,3.2319013901249813
"CCOC(=O)N1CCN(C(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1
",1.58962,0.72699483053,3.4106206663707366
"Cc1c(OCC2(CS)CCC2)cccc1[N+](=O)[O-]
",3.38212,0.495422189996,2.6731036520515694
"O=C(NCc1ccncc1)c1cc(COc2c(F)cccc2F)on1
",2.8568,0.7377885181749999,2.286522390022796
"Cc1cc(C(=O)NNC=C(C#N)C#N)c(C)n1-c1ccccc1
",2.2596,0.6704135573650001,2.598607801819988
"N#C[C@H]1CNCCN1CC(=O)NCc1ccco1
",-0.30682,0.790697760714,3.0846815146627526
"NS(=O)(=O)c1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
",2.5542,0.450226488016,2.2015881638006185
"C[NH+](Cc1cccc(OCc2cccc(C#N)c2)c1)C[C@@H]1CCC[C@@H]1O
",2.31298,0.8060123266,3.9390042466869937
"Cc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(C)c1[N+](=O)[O-]
",5.0155400000000006,0.44552218891,2.0653462060013243
"CC(C)OC(=O)CSc1nnc(C(F)(F)F)n1-c1ccccc1
",3.3298,0.603370350693,2.2942430696771314
"CC[C@H](C)[C@H](C#N)S(=O)(=O)c1ccccc1Cl
",3.05198,0.8358846702760001,3.276428319144705
"C[NH2+]CC(=O)Nc1ccccc1SC
",0.5402,0.7280488542720001,3.0511705265205413
"CCc1nn(C)cc1CNC(=O)N1CCC[C@@H](C)[C@H]1C
",2.3125,0.923518165945,3.34849235787041
"CSc1ccc([C@H](C)[NH2+][C@@H]2CCc3cc(Cl)ccc32)cc1
",4.3738,0.792892319316,3.8301315115824712
"Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(Br)cc1F
",2.60242,0.883358017468,2.3353964055780576
"CC[C@H]1CC[C@H]([NH+]2CCC(C(N)=O)CC2)C1
",0.3453,0.731108048686,4.823697904960172
"CC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCNC(=O)C1
",0.5418,0.7580135479090001,4.294892424624465
"CC[C@@]1(C)CCC[NH+](Cc2cc(C#N)n(C)c2C)C1
",1.8002,0.889303679345,4.951172751834582
"CC(C)CNC(=O)[C@@H](C)[S@](=O)Cc1ccn(-c2ccc(F)cc2)n1
",2.4208,0.833170608485,3.3190293664689907
"O=C1C=Cc2ccccc2/C1=N/Nc1cccc([N+](=O)[O-])c1
",3.0069,0.6886994031029999,2.31027060993401
"COc1ccc([C@@H](C)COC(=O)c2csc(-c3ncccn3)n2)cc1
",3.5692,0.614132424197,2.7749273840190782
"COCc1c(C(=O)NNC(=O)COc2ccc(C)c(C)c2)sc2cccc(F)c12
",3.64364,0.585938014214,2.3607367163930206
"CSC[C@H](C)C(=O)NCC1CCC(C)(C)CC1
",3.3181,0.8038050895919999,3.0451492514221217
"CCOc1ccccc1CNC(=O)c1ccc(-c2ccncc2)[nH]c1=O
",2.7656,0.7125856179269999,2.1212774894636617
"C[C@H](CCO)NC(=O)N[C@H](c1cccnc1)c1cccc(C(F)(F)F)c1
",3.2599,0.721683898045,3.0634646883062704
"CCCOc1cccc(C[NH2+][C@H]2CCCCC2(C)C)c1
",3.5076,0.825950173875,3.564530607201485
"CCOc1ccccc1[C@@]1(O)C[C@H]1C
",2.3127,0.797137798249,2.865869934332318
"O=C(Nc1cc(F)ccc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
",2.5404,0.691564177135,2.348377491877697
"O=C(NCC1CC1)[C@H]1CCC[NH+](CCC(=O)N2CCc3ccccc32)C1
",0.7869,0.804761783628,3.9937463036908856
"Cc1ccc(S(=O)(=O)Nc2ccnn2Cc2ccsc2)cc1
",3.10212,0.770294140865,2.268868412131813
"Cc1ccc(/C=C/S(=O)(=O)Oc2ccc(C#N)cc2)cc1
",3.2462,0.7996976277560001,2.2410451849693285
"O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccc(F)cc1Cl
",4.399,0.635071515259,2.0888991235005854
"CCCNC(=O)c1cccc(NC(=O)N[C@](C)(CO)C2CCCCC2)c1
",3.2792,0.590502769399,2.8460653317212703
"C[NH2+]Cc1c(C[NH+]2C[C@H](C)[C@@H](C)C2)oc2ccccc12
",0.7967,0.863292528291,5.150976803950647
"COc1cc2c(c(C[NH+]3CCC(CC[NH+](C)C)CC3)c1)O[C@H](C)C2
",0.3481,0.8031764033840001,4.946565286674082
"Cc1nn(C2CCCCC2)c(C)c1C[C@@H](C)C[NH2+]C1CC1
",2.90954,0.851393650499,3.852067942981255
"O=C(Nc1ccc(-n2ccnc2)c(F)c1)[C@H]1COc2ccc(F)cc2C1
",3.3403,0.769581676392,2.801824252690711
"Cc1ccc(C)c2c1s/c(=N/C(=O)CCCS(=O)(=O)c1ccc(F)cc1)n2C
",3.67714,0.575463040748,2.5838037484588656
"COc1ccc(Cl)c2sc(N3CCN(c4nc5c(S(C)(=O)=O)cccc5s4)CC3)nc12
",4.2981,0.401133129634,2.5999697875184804
"CC(C)(C)n1cc(NCc2cccc(-c3ccncc3)c2)cn1
",4.3122,0.748326257916,2.3170125002465607
"C[C@@H]1CCN(C(=O)CCc2cccs2)C[C@@H]1O
",1.91,0.899039935534,3.0097565883754718
"CC(C)CO[C@H](C)C(=O)N[C@H](c1ccccc1)c1cccs1
",4.0148,0.807693583555,2.8527215212899115
"CCc1ncnc(NCc2ccccc2-n2ccnc2)c1F
",2.9759,0.7786187270749999,2.592402684109833
"O=C(N[C@H]1CCN(CC(F)(F)F)C1)[C@H]1Cc2cc(F)ccc2O1
",1.882,0.8650877580940001,3.1677444429702897
"COc1ccc(C(=O)Nc2cccc(C[NH+]3CC[C@@H](CO)C3)c2)cc1
",1.3446,0.751247132352,3.652447973480791
"O=C(O[C@@H](c1ccccc1)c1ccccn1)c1coc(Br)c1
",4.3835,0.6220994687820001,2.8304228223368835
"O=C(Oc1ccccc1)c1cccc2ncccc12
",3.454,0.504505578521,1.6168742182497908
"C[C@@H]1CC[C@@H](NC(=O)c2ccc(-n3ccnn3)cc2)[C@H](C)C1
",2.8218,0.941220966665,3.2236767517727287
"Cc1cccc(C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1
",4.32492,0.438955766458,2.619540067238761
"CCNC1CC[NH+]([C@@H]2CCCC[C@@H]2C)CC1
",1.2219,0.74713973905,4.728419376532079
"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)N1CC[C@H](CO)C1
",2.5751,0.879726954801,3.498225412487013
"CC[NH+]1CCN(CCOc2ccc(CC#N)cc2)CC1
",0.35188,0.8320061703300001,3.380455052685868
"CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccc(F)cc1C(F)(F)F
",1.5796,0.7927389030750001,2.92089529446684
"Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCn2cccc2[C@@H]1c1ccccc1
",4.52184,0.579579312382,2.946981628544428
"Cc1cc2c(c(=O)n1C[C@H]1CCCO1)[C@H](c1ccc(C(C)C)cc1)C(C#N)=C(N)O2
",3.6773,0.815228705365,3.3787545612511307
"COC[C@@H]1CCC[NH+]1Cc1cn(-c2ccccc2)nc1C(C)C
",2.1894,0.888787684339,4.2452426291591
"NS(=O)(=O)c1ccc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1
",0.6312,0.487741089884,3.2567561035099684
"COC(=O)[C@H]1C[S@](=O)C[C@H](C2(C)CC2)N1
",0.0486,0.701221503044,4.569974260642635
"Cc1ccc(NC(=O)NCCn2c(=O)oc3ccccc32)s1
",2.78612,0.7719428090129999,2.3998464341098344
"CC(=O)Nc1ccccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1
",2.0699,0.8556427801209999,2.0305167710288305
"Cc1oc(C(=O)N[C@H]2COc3ccccc32)cc1S(=O)(=O)N1CCCC1
",2.23602,0.886145070019,2.8720363025867623
"CCCNC(=O)CCC(=O)N(C)C1c2ccccc2-c2ccccc21
",3.5212,0.857059673358,2.2426538363933264
"Cc1sc(CCNC(=O)c2cccnc2Cl)nc1-c1ccccc1
",4.1394199999999985,0.6712897690170001,2.1440294595084133
"COC[C@H](C)N1C(=O)c2ccc(C(=O)N3CC[C@H](C)C[C@@H]3C)cc2C1=O
",2.5781,0.774249950484,3.333434764563483
"O[C@@H](CN(Cc1c(F)cccc1F)C1CC1)c1ccccc1
",3.6628,0.856479208803,2.5692581898927145
"Cc1cc(C)n(Cc2cc(C(=O)N3CCC[NH+](C)CC3)n[nH]2)n1
",-0.36806,0.841130355625,4.043388879396152
"Cc1cscc1C[NH2+][C@@H]1CCC[C@@H](C)CC1
",3.08872,0.769808329458,4.525437771180908
"Cc1nn(C)c(Oc2cccnc2)c1NC(=O)c1ccnc(OC(C)(C)C)c1
",3.74042,0.702994954956,2.6770128701064504
"COc1ccccc1-n1ccn(Cc2cc(F)ccc2F)c(=O)c1=O
",2.3343,0.683677407966,2.239960466945874
"C[C@@H](NC(N)=O)C(=O)N1CCC(c2ccccc2)CC1
",1.4494,0.884542733597,2.3831169432338744
"O=C(Cc1n[nH]c(=O)c2ccccc12)N1CC[NH+](CCc2ccccn2)CC1
",-0.1696,0.666656548469,3.355568145037898
"CC(C)C[C@@H]1COCCN1C(=O)c1cc(Cl)nc(N2CCCC2)c1
",3.2223,0.769162748219,2.9712729789817747
"Cc1ccccc1-c1ncc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cn1
",4.82032,0.484225239514,2.8070649169678337
"COc1cc2c(cc1OC)[C@H]1c3ccccc3C(=O)N1CC2
",2.8051,0.849455490811,2.5503736808533692
"CC1CC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2cnn(-c3ncccn3)c2)CC1
",-0.5797,0.6342920824530001,4.0683776841060295
"Cc1ccnc(NC(=O)c2cccc[n+]2[O-])c1
",1.27572,0.629735762193,2.4845829279944027
"C[NH+](Cc1nc2ccccc2s1)C[C@H](O)COc1ccccc1
",1.7509,0.699396106098,3.6309772393250537
"O=C([O-])c1ccccc1N1CC[NH+]2CCCC[C@@H]2C1
",-0.6925,0.79892371311,4.710756415094398
"Cc1ccc2c(c1)CCCN2C(=O)Cc1csc(COc2ccc(F)cc2)n1
",4.69152,0.600411540667,2.2653460062011237
"N#Cc1cccnc1N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)CC1
",3.90648,0.832698927334,2.2336047493389195
"CN(C)CC[NH+]1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1
",0.8037,0.73713984845,4.017740090159639
"CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C)CC2)c(=O)c2cc3c(cc21)OCO3
",1.6686,0.716783804404,3.024122042738884
"CCOC(=O)Nc1ccc(NC(=O)c2cc3cc(F)ccc3[nH]2)cc1
",4.1277,0.641699814503,1.9946516695460907
"Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1F
",4.54702,0.7404213942219999,3.076120488868635
"Cc1nn(CC(=O)N[C@@H]2CCCC[C@@H]2C)c(C)c1N
",1.7770400000000002,0.880000109108,2.9649366571600275
"CC[C@H](C)[NH+](CC)Cc1ccc(C#N)cc1F
",1.90068,0.834316892205,4.313276279010925
"COc1ccc(OC)c(C=NNc2nnc3c(n2)[nH]c2c(C)cccc23)c1
",3.2777199999999995,0.41062355901,2.561218269530329
"O=C(CSc1ncn[nH]1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1
",2.3861,0.587273154886,3.2557646977151045
"Cc1nc2ccccc2n1CCNC(=O)c1ccc([S@@](C)=O)cc1
",2.51212,0.774405174578,2.627226598891278
"CC[C@@H](C)[NH+]1CCN(C[C@H](CS)c2ccccc2)CC1
",1.699,0.7643001308670001,4.434100690590322
"O=C1CCCN1CC(=O)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1
",3.2205,0.62063265229,2.9878524430423
"Cc1nn([C@H]2CCOC3(CCOCC3)C2)c(C)c1Br
",3.1631400000000003,0.7828672304500001,3.8916140597222078
"COc1ccc([N+](=O)[O-])cc1CN1CCN(c2ccccc2)CC1
",2.9256,0.6186243081139999,1.8272916668662733
"Cc1cc(C)n2nc(CC(=O)N[C@H](C)c3nnc4ccccn34)nc2n1
",1.20374,0.600524394846,3.0948171757676346
"C=C1CCC[C@@]2(C)CC[C@H]([C@@](C)(O)CO)C[C@H]12
",2.8924,0.7203316517470001,4.18490866142287
"Cc1ccc(NCC(=O)NN=C2CCCC2)c(C)c1
",2.76154,0.81233064316,2.220197661473236
"COC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1
",2.8792,0.855457265005,1.9798921849299376
"CC(C)CN1C[C@@H](C(=O)NCC2(O)CCOCC2)CC1=O
",0.1486,0.776690386402,3.059680113102192
"COCC(=O)N1c2ccc(C)cc2[C@H]2C[NH+](C)CC[C@H]21
",0.35862,0.8642754827200001,4.447674409757628
"C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)o2)C1
",4.2871,0.635589591615,3.2793774478062927
"CC(C)(O)CSCCNC(=O)N1CC[C@@H](c2ccccc2)C1
",2.6896,0.788498525103,2.820719976493214
"Fc1ccc([C@H]2OCC[C@H]2CCl)cc1F
",3.2812,0.699388548404,3.2845988121520198
"CCC[C@H]([NH2+][C@@H](CO)c1ccc(Cl)c(F)c1)C1CC1
",2.6546,0.791439232393,4.171043166035766
"C[C@@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(F)c(F)c1F
",2.4103,0.810505528,4.2655872265470975
"C[C@H]1CCC[C@H](OCC[C@@H]2CCC[C@@H]2O)C1
",3.1328,0.787097098847,3.54719925058282
"CCN1CCN(Cc2c[nH+]cn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21
",0.1862,0.811850654779,4.512988347958748
"CCCCn1c(N)c(N(CC)C(=O)Cc2coc3c(C)c(C)ccc23)c(=O)[nH]c1=O
",2.87754,0.614400611053,2.677400674389224
"Cc1ccc(F)c(NC(=O)C(=O)NCCCc2c(C)noc2C)c1
",2.42646,0.649979107427,2.206067069724284
"CC(C)[C@H]([NH3+])[C@H]1CCc2cccnc21
",1.3779,0.7615040215629999,3.9781076484400737
"C[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)CCO2)c1cccs1
",2.5414,0.845207358822,2.7923232634736124
"CC(C)[n+]1cc(NC(=O)CSc2nc3ccccc3o2)on1
",2.415,0.574092131296,2.8428815989449987
"OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2nc3ccccc3s2)CC1
",5.1323,0.597186375279,2.536286237554592
"CCCN(CCC)c1ccc(C(=O)[O-])cc1[N+](=O)[O-]
",1.5847,0.556471810383,2.7390462285923896
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1Sc1ncccc1Br
",2.804,0.898839753827,3.9995968961978567
"C=CCCC(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.2389,0.750385758855,2.7459086346713657
"CCn1nc(C)c(C[NH+]2CCC[C@@H](CCC(N)=O)C2)c1C
",0.58024,0.820971614429,4.424693474447191
"O=C(NCc1cccnc1)C1CC[NH+](Cc2ccccc2O)CC1
",0.8985,0.7763114106810001,3.1951185182757325
"Cc1[nH]ncc1CCCNC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",-0.04648,0.5197741399279999,4.177807751531357
"COc1ccc([C@H]2CCCN2C(=O)CNc2cccc(F)c2C)c(OC)c1
",3.92692,0.806843166039,2.625141583364668
"C[C@@H]1CN([C@H](C[NH3+])CC(=O)N(C)C)[C@H](C)CO1
",-0.8156,0.7358030315340001,4.425472723679274
"O=C(Nc1nccs1)c1ccc2c(c1)-c1ccccc1C2
",3.9666,0.586279593428,2.0444297246505325
"O=C(CCc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",3.7473,0.697000234164,2.6897108459250045
"O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccnc1
",3.5645,0.77387285547,2.0569440413765303
"COc1cc(OC)cc(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1
",2.638,0.643115617608,2.2325244306161736
"[NH3+][C@@H]1CC[C@H](Nc2ccc(F)c(F)c2)C1
",1.5397,0.7753674130670001,3.6313130978663057
"Cc1cccc(OCc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)c1
",4.52152,0.6783516164129999,2.395454307096001
"CC[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)c1cccc([N+](=O)[O-])c1
",4.0702,0.452227896017,2.4168312301729244
"CN(C)C(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2N(C)C)c1
",3.3601,0.906576788808,1.94974096967049
"COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)N1CCCCCC1
",-0.0028,0.75992079917,2.9575051151131677
"C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)C[C@H]2C=CCC2)CC1
",0.7342,0.723251488673,3.1655538723978456
"COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccccc2C)cc1F
",2.18462,0.854642654298,3.4905727231123467
"CCCC[C@]1(C)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)C1=O
",2.251,0.7601450368639999,3.2570367744743027
"CC(C)N(CCC[NH3+])[C@@H]1CCO[C@]2(CCSC2)C1
",1.3835,0.83134919942,5.183500867699584
"Cc1ccc(NCC(=O)N2CCSc3ccccc32)cc1C(=O)N(C)C
",3.24762,0.8844295136429999,2.3486585727091818
"CNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC=CCC2)cc1
",1.8895,0.8378603325220001,2.5602315036734336
"CCN(CC)C(=O)c1ccc(CN2C(=O)COc3ccc(C)cc32)o1
",2.99562,0.829282448716,2.373079368044776
"Cc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1
",3.97062,0.816800395337,1.6111260920589032
"CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1
",4.6689,0.704274336363,2.706977149048555
"CC(=O)N1C[C@H](C(=O)Nc2cc(F)ccc2C)Oc2ccccc21
",2.88672,0.914691768762,2.538876862280216
"COc1cc(Cl)c(CN2CCO[C@H](C(N)=O)C2)cc1Cl
",1.6881,0.924506128777,2.7800669781989105
"C[C@H](Sc1ncc2ccccn12)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
",4.4853,0.265380385529,2.958882357593504
"C=CCn1c(CCO)nc2cc(C)c(C)cc21
",2.37394,0.819376364494,2.3692426865868725
"CCOCCCC(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1
",3.0554,0.7755317991590001,2.8134527528815307
"O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O)C(=O)Nc1ccc(Br)cc1
",3.6669,0.308339355394,2.358515926673197
"CC[NH2+]CC(=O)Nc1cc(OC)c(OC)c(OC)c1
",0.2342,0.7613075805030001,2.874121724589605
"O=c1ncn(CCc2c[nH]c3ccccc23)cc1-c1ncc(C(F)(F)F)cc1Cl
",4.7015,0.499001733558,2.7421367789321067
"COc1cc(OC)c([C@H]2OCC[C@@H]2CO)c(OC)c1
",1.7823,0.888216515104,3.2284685037604515
"CC(C)N[C@@]1(C(N)=O)CCC[C@@H]([NH+](C)CC2CCC2)C1
",0.4659,0.676686207816,4.7959655269737445
"Cc1ccc(/C=C/S(=O)(=O)NCC#CCOc2ccc(C)nc2)cc1
",2.6709400000000003,0.80503790221,2.6974492860141286
"Cc1ccc2nc(CSCC(=O)NCCc3ccccc3F)cn2c1
",3.37392,0.6915754533499999,2.3377877746381803
"O=C(NCC(=O)N1CCCC[C@H]1CCO)c1ccccn1
",0.5749,0.8467666589920001,2.573282075966912
"CCc1cccc(OCC(=O)N/N=C/c2ccc(C(=O)[O-])cc2)c1
",1.1416,0.618144366659,2.3256809940352667
"Cc1cc(C)cc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
",4.40756,0.328940229075,2.558599682623376
"CC[NH2+][C@]1(C(N)=O)CC[C@H](N2Cc3ccccc3C2)C1
",0.3621,0.851193219817,4.1646666824931575
"C/C(=C/C(=O)N[C@@H](CO)c1ccco1)c1cccc(C(F)(F)F)c1
",3.5515,0.799563516902,2.990419790993293
"Cc1c(C(=O)N2CCCC[C@H]2C)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2
",3.62152,0.732267382304,3.0998708593136595
"N#Cc1c(F)cccc1NC(=O)Cc1ccc(F)cc1F
",3.15678,0.930548927085,2.0383940183101537
"Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)c3ccccc3)c2=O)cc1
",4.0899199999999984,0.402827711077,2.2694753544234856
"Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N(C)C)cc12
",3.75062,0.7002245510230001,2.220141498416256
"COc1cc([C@H]2CCC[NH2+]2)c(O)c(F)c1F
",1.0773,0.808814019946,4.305790357456502
"NC(=O)c1ccc(N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)nn1
",1.9459,0.931311112913,2.9156153882718923
"CCc1ccc([C@@H](C)NCc2nc(C)c(C)s2)cc1
",4.17314,0.8502036499500001,2.557699764806721
"CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CCC3
",3.3172,0.582076467426,2.4180710695052405
"CCN1CCN(C(=O)CC2CC[NH+](Cc3nc(C)cs3)CC2)CC1
",0.80062,0.8670422680679999,3.542918422719115
"OCc1ccc2c(c1)C[NH+](Cc1ccccc1)C2
",1.2776,0.8392826102259999,3.7332737944439285
"C[C@@H](C(=O)N1CCOCC1)N1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1
",-0.4149,0.5585500637080001,3.735818243546592
"CC(C)c1ccc([C@H](NC(=O)NCc2nnc3n2CCC3)C(C)C)cc1
",3.5442,0.812627219597,2.8509152790342314
"O=C(C=C1CCSCC1)NCc1ccc(F)c(Cl)c1
",3.5487,0.844380740896,2.72398740506298
"CCC[C@@H](C#N)[C@@H](O)c1cc(F)c(F)c(F)c1
",3.07718,0.815729829034,3.4956313960677816
"O=C(NCc1cccc(F)c1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1
",5.1305,0.593944319304,1.9993637036023983
"O=C(c1ncccc1C(F)(F)F)N1CC[NH+](C2CCCCC2)CC1
",1.7738,0.896082686075,3.596896378650652
"C[C@@H]1c2ccsc2CCN1C(=O)C1CCCC1
",3.384,0.7323141853,2.6962123529168998
"CCN(CC1CC1)C(=O)[C@@H](c1ccccc1)N1CCSCC1
",3.035,0.7963755057430001,2.8679560984357853
"C[C@@]12CC(=O)N[C@H]1N(C(=O)c1ccccc1)[C@@H](c1ccccc1OC(=O)c1ccccc1)C2
",4.3453,0.463349650224,3.5030327742813707
"COc1cc(Br)c(-c2cc3cc(Br)ccc3oc2=O)cc1OC
",5.0022,0.51594667919,2.2494878498969104
"Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(C)c1
",4.38694,0.577467724955,3.0796459169942256
"O=C([O-])c1c(S(=O)(=O)N2CCO[C@@H](CCO)C2)sc2c1CC[NH2+]C2
",-2.497,0.6188988508959999,4.5329503410402605
"COC(=O)c1ccc(COc2ccc(Cl)cc2C(N)=O)o1
",2.3975,0.856452774615,2.0476422941722223
"CC(C)[NH+]1C[C@H](C)[C@@H](NC[C@@H]2CCN(c3ccc(F)cc3)C2)C1
",1.5532,0.866145126095,4.360199542291161
"C=CCOc1ccccc1/C=C/c1cc(C(=O)[O-])ncn1
",1.5753,0.758072892154,2.9409320819706317
"CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)Nc1ccc(C)c(Cl)c1
",3.83322,0.7789106764229999,2.9774165048981978
"CC(=O)Nc1ccc(N2C(=O)c3cnc4[nH]nc(-c5ccncc5)c4c3C2=O)cc1
",2.7789,0.509017224837,2.6014389701263845
"Cc1cc(NC(=O)CNc2ccc(F)c(C)c2)n(C)n1
",2.22664,0.902262425211,2.138341809377451
"OCC1([NH+]2CCCC2)CC[NH2+]CC1
",-2.2466,0.475288475051,6.042921126527044
"C[C@@H](CCC1CCCC1)NS(C)(=O)=O
",1.8945,0.77202537953,2.718099850943481
"CC(C)OCC[NH+]1CCC(NC(=O)CN2CCCCC2=O)CC1
",-0.4126,0.693466880266,3.6012929090685084
"CC(C)CC(=O)N1CCC(Oc2nc3ccccc3s2)CC1
",3.7122,0.8385366374969999,2.251178302241703
"COc1cccc(NC(=O)C(=O)N2CC[C@H](Cc3ccccc3)C2)c1
",2.7249,0.867980282032,2.3879889224806163
"CC(C)(CNC(=O)NCCc1nnc2n1CCC2)c1ccc2c(c1)OCO2
",1.7725,0.813609839394,2.6444176778143533
"Cc1nonc1OCCNC(=O)CC[C@H]1CCCC[NH+]1C
",-0.27958,0.700006825944,4.443523050044009
"[NH3+][C@@H](Cc1ccncc1)C(=O)[O-]
",-2.0155,0.597652869763,3.936216660299225
"O=C1CC[C@H](C(=O)N2CC[NH+](Cc3cccs3)CC2)CN1Cc1ccccn1
",0.809,0.8226872873000001,3.859339508640183
"C[C@H](O)C[C@@H]1CCCN1C(=O)NC1CCCC1
",1.8739,0.796059267114,3.0380690883754737
"CCOC(=O)C1=NC(C)=C(C=O)C1
",0.8671,0.486551982231,3.200613376382451
"CCC(=O)N1CCC[NH+](Cc2ccccn2)CC1
",0.1088,0.8461795412369999,3.995580035372812
"COC[C@@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ccc(F)c(F)c1
",3.8752,0.45054244822,2.72928801750324
"C[C@@H](NC(=O)N[C@H](C)c1nc(C2CCCC2)no1)C(=O)NC(C)(C)C
",2.3906,0.754804735583,3.253719353571288
"Cn1nc(C(=O)NC2CCSCC2)c(=O)c2cc(F)ccc21
",1.6980000000000002,0.921549109765,2.530264300114796
"COc1ccc([C@H](CNC(=O)c2ccc(-n3cccc3)cc2)N2CCOCC2)cc1
",3.2892,0.6442498246930001,2.609554376384821
"CC[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2
",3.6022800000000004,0.8701905548200001,2.5930946917113857
"COc1ccc(/C=N/NC(=O)c2nonc2C)cc1Br
",1.91302,0.682964150205,2.417876234951878
"O=C(NCCc1ccc[nH]1)c1ccc(-c2nc3ccccc3s2)s1
",4.3254,0.537741269818,2.452572132267374
"CCc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
",2.4374,0.855354549676,1.906869079246928
"C#CCNC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12
",2.1434,0.635104877446,2.151418470752642
"COC(=O)[C@@]1(NC2CC2)CCC[C@@H]([NH+](C)[C@H](C)C2CC2)C1
",0.906,0.726638822421,4.843537310646414
"Nc1nc(CSc2nnnn2C[C@@H]2CCCO2)nc(Nc2ccccc2)n1
",1.6552,0.583797620091,2.9737661481419964
"CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cnn(C(C)C)c2)CN1Cc1c[nH]c[nH+]1
",0.1152,0.6561529499409999,4.343422597927594
"COCc1cc(NC(=O)C(=O)N2CC=C(c3cccs3)CC2)ncn1
",1.9389,0.849417232728,2.8385493130997186
"Cc1cc(C)c2nc(C3CC3)cc(C(=O)NCCCc3n[nH]c(=O)[nH]3)c2c1
",2.50304,0.583225916015,2.7811425610283056
"Cc1cccc2c(=O)c(NC(=O)N3CCOCC3)c[nH]c12
",1.70062,0.844694108403,2.3222582358167863
"Cn1c(=O)[nH]c(=O)c2c1nc(SCCCc1ccccc1)n2Cc1ccc(Cl)cc1
",3.8499,0.338644265697,2.2834443368526816
"Cc1cc(C)cc(-n2cc(C(=O)N3CCC(C)CC3)nn2)c1
",2.75624,0.8516722543299999,2.275334275300901
"COC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1
",1.2763,0.638932831752,2.5450248565465508
"CC(C)OC(=O)N1CCC(N[C@H]2CC[NH+](C)C[C@H]2C)CC1
",0.5085,0.8139055259819999,4.454513953252318
"CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc([N+](=O)[O-])s1
",3.582,0.563382271566,2.682816090067797
"CC(C)c1ccc(NC(=O)N2CCN(CCO)CC2)cc1
",1.9518,0.89629833332,1.8387745200410368
"COc1ccc(OC)c(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2C)c1
",3.0153,0.664735893322,2.317077346453406
"Cc1cccnc1C[C@@H](C)NC(=O)c1ccn2nnnc2c1
",1.18872,0.790996394953,3.0425055489852357
"COC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
",0.9214,0.763379493034,1.8489068868302547
"Cc1[nH]ncc1CCCNc1cncc(-n2ccnc2C)n1
",2.04694,0.683364792789,2.7959065302636805
"CC[C@@H](C)N(C)C(=O)N[C@@H](C)C[NH+]1CCCCC1
",0.8836,0.7643066063510001,4.7136379482254185
"Cc1occc1C[NH+](C)CCCCCS
",1.70282,0.5409491479909999,4.512632893019979
"Cc1ccccc1C(C)(C)C[NH2+]Cc1cc2ccccc2[nH]c1=O
",2.87772,0.739917235327,2.974627826614453
"C[C@@H](N[C@@H](c1cccc(Cl)c1)c1ccccn1)c1cccnc1
",4.5702,0.714122813584,2.9072553105076033
"Nc1nc(SCC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)n[nH]1
",0.3384,0.758237057073,4.183225826109627
"CCOC(=O)c1ccc(NCC(=O)NC2(C#N)CCCCC2)cc1
",2.61788,0.7805160598950001,2.2310527134922804
"N/C(=N/OCc1nnc(-c2ccccc2)o1)C1CCCC1
",2.7156,0.516088099814,2.430922776759713
"CC1(C)CC(=O)C(=C2NCCN2)C(=O)C1
",0.349,0.455284393204,3.1261376216181755
"O=C(Nc1cc([N+](=O)[O-])ccc1O)C1CCCCCC1
",3.2093,0.37825260737,1.9228045316551725
"Cc1ccc(C)c(Oc2ccc(S(C)(=O)=O)cc2N)c1
",3.08144,0.871535182975,1.967820923596566
"O=C(Nc1cc(F)c(F)cc1F)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
",3.4215,0.580435943418,2.22752412307916
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(-c2cc(Cl)cc(Cl)c2)o1
",3.2781,0.642641713028,2.2846314979245914
"CC[NH+](CC)C[C@@H]1CCC(C)(C)[C@H]1O
",0.7082,0.698113071474,5.0777470215409855
"COC(=O)c1sccc1NC(=O)COc1ccc(C#N)cc1
",2.42388,0.855789411616,2.0417005284026377
"COC(=O)CC1=CC(=O)N(CC(=O)NCc2ccccc2Cl)c2cc(C)c(C)cc2N1
",3.47874,0.6552398910180001,2.6863986946578557
"CNS(=O)(=O)c1ccc(NCCNC(C)=O)c([N+](=O)[O-])c1
",0.0509,0.380278854171,2.1927988402123884
"COC(=O)c1ccc(N/C=C2/C(=O)NN=C2c2ccccc2)cc1
",2.3031,0.6698690360849999,2.2906321350936967
"O=C([O-])c1ccc(F)cc1NC(=O)[C@H]1CCS(=O)(=O)C1
",-0.4376,0.845989640969,3.114575276567207
"CCN(CC)c1cc(C)nc2c(C#N)ncn12
",1.7556,0.8102597557610001,3.0573876947701786
"Fc1cc(Br)ccc1COc1nncc2ccccc12
",4.1104,0.6961836891150001,2.1976951057362677
"Cc1ccc2c(cnn2CCC(=O)N2CCC[NH+](CC3CC3)CC2)c1
",1.26202,0.9001375887340001,3.8834177686344633
"COC(=O)CS(=O)(=O)c1ccccc1F
",0.7724,0.734152635495,1.9773200418808408
"N#Cc1cc(NC(=O)C(=O)N2CCC[C@H]2Cc2ccccc2)ccc1F
",2.86958,0.8577905164399999,2.678854389904849
"Cc1ccccc1CNC(=O)[C@@H](C)Sc1nc2ncccn2n1
",2.22972,0.7295008620669999,2.8011722145225644
"O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)Nc1ccc2c(c1)OCO2
",2.6281,0.7883409261959999,3.0903979210320927
"CC(C)C[C@@H](CCO)CNC(=O)N[C@H]1CCN(C)C1=O
",0.561,0.651450581955,3.3617477891058423
"N[C@@H](Cc1cccc(O)c1)c1[nH]cc[nH+]1
",0.7769,0.7019624036609999,4.127659445537228
"C[C@@H]1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)C[C@@H](C)O1
",2.9545,0.866714601154,3.0251769380428346
"CCOc1cc(NC(=O)N2CCO[C@H](c3ccccc3F)C2)ccc1OC
",3.8384,0.8368465047239999,2.5776594023877504
"NC(=O)c1nnc(C(N)=O)s1
",-1.2641,0.611168446089,2.8135409198516057
"C#CCOc1ccc(NC(=O)c2cc(S(N)(=O)=O)oc2C)cc1
",1.4997200000000002,0.8126414404960001,2.459902410336472
"CC(C)(C)C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
",3.3337,0.891241627445,2.3905733286549817
"O[C@H](C[NH2+]Cc1cc(F)c(F)c(F)c1)COc1ccc2c(c1)OCO2
",1.3359,0.7432835906399999,3.5859380557417215
"CC(C)C[C@@H](NC(N)=O)C(=O)N1CCC(NC(=O)c2ccccc2)CC1
",1.4904,0.722608277175,2.470253714229173
"CCc1cc2c(C)cc(=O)oc2cc1O[C@H](C)C(=O)[O-]
",1.1810200000000002,0.7924308097139999,3.204934250926181
"COC(=O)[C@H](NC(=O)/C=C/c1ccncc1)c1ccc(Cl)c(F)c1
",2.9178,0.660318975675,2.7874091240482968
"CC[NH+](Cc1ccccc1OC)[C@@H](C)c1cccc(O)c1
",2.5668,0.853693645517,3.712172137397335
"Cc1cccc(Oc2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3O)cc2)c1
",1.21372,0.799712988453,3.5278535379496843
"O=C(NCc1ccc(Cl)cc1)c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1
",4.8242,0.60826061478,2.6830699824204416
"CCCOc1ccc(C[NH2+]C2CCN(C(=O)c3cnccn3)CC2)cc1
",1.6336,0.826409496343,3.027476048168115
"CC[NH+](CC)C[C@H]1CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1
",1.2119,0.811479726908,3.6786438964154065
"CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CCCO1
",3.8484,0.793900550865,2.6473891933365223
"COc1ccc(CCN2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCCC2)cc1OC
",4.5477,0.466883887835,3.2338819877015554
"O=C(CCc1nnc(-c2ccsc2)o1)N1CC=C(c2ccc(F)cc2)CC1
",4.1857,0.636964389801,2.5259964584300363
"CC[C@@H]([NH2+][C@@H](C)c1cc(F)ccc1O)c1cccc(Cl)c1
",3.9604,0.832007764982,3.7567741110519663
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@@H](Oc2cc(F)ccc2F)C1
",0.3566,0.872435968435,4.381540256521744
"C=CC[NH2+]CC(=O)Nc1ccc(C)cc1C
",0.99134,0.57082442127,3.1668963774462338
"COc1cccc(NC(=O)CN(C)c2ccc3ccccc3c2)c1
",3.9233,0.7485175528810001,1.8256823023177768
"COc1cc(/C=N/NC(=O)c2nn(C)cc2Br)cc(Br)c1O
",2.4232,0.574245357796,2.564882587955987
"C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cncc(Br)c2)C1
",2.5054,0.781138100298,2.968923182670004
"CC1CCC([NH2+][C@H](C(N)=O)c2ccc(F)cc2)CC1
",1.4942,0.859422350221,3.730071898333572
"O=C(NCc1cccs1)c1c(F)cc(Br)cc1F
",3.7188,0.886208262288,2.1491871182996083
"COC(=O)[C@@H](C(C)C)[C@H](O)c1ccc(CC(C)C)cc1
",3.3637,0.7961762446739999,2.888103135017793
"CCC(=O)N1CCC[C@@H](C(=O)NC(c2cccc(C)c2)c2cccc(C)c2)C1
",4.15764,0.816466634516,2.590345279652128
"CC(=O)Nc1ccc(NCC(=O)N2CCC[C@@H]2c2cccs2)c(Cl)c1
",4.1355,0.791372983795,2.669632746965989
"CCOc1c(Cl)cc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC
",2.7601,0.833703091974,3.1351488251548267
"NC(=O)CONC(=O)c1ccc(Br)cc1F
",0.7349,0.816223326914,2.3148912302678313
"CNC(=O)COc1ccccc1C[NH+]1CC[C@@H](Oc2cccnc2)C1
",0.4426,0.782647957325,3.975120286441803
"C[NH+]1CCC[C@@H](C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)C1
",-0.9597,0.688903982701,5.606159547102396
"O=S(=O)(Cc1ccon1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
",1.3066,0.8010528741259999,3.019919691711386
"O=C(Nc1cccc(Cl)c1)N(Cc1nc2n(n1)CCCCC2)c1cccc(F)c1
",5.0357,0.624806041302,2.578294042400346
"O=C1/C(=C/c2cccc(O)c2)SC(=S)N1C[C@H]1CCCO1
",2.7724,0.681193422335,2.803476691351527
"Cc1ccccc1/C=C/c1n[nH]c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1
",4.2745,0.588854690428,3.122965038658945
"CC[NH2+][C@@H](C=C(C)C)c1ccccc1OC
",2.2858,0.7583216059540001,3.688465881932026
"COc1ccccc1OCC(=O)N/N=C(\C)c1cccc([N+](=O)[O-])c1
",2.5226,0.4718537536899999,1.9995754120008196
"COc1cc(C=O)cc(Cl)c1O[C@@H](C)[C@H](C)O
",2.3092,0.825023528635,3.083729857606243
"CCNC(=O)c1ccc(NC(=O)C(=O)N2CC[C@@H](C[NH+](C)CC)C2)c(C)c1
",0.06632,0.6323342137899999,3.747457054651525
"COc1ccc(CNC(=O)[C@H](C)Sc2ncnc3sccc23)cc1
",3.4969,0.526932406898,2.6213820287555314
"Cc1cnc([C@@H](C)NC(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2=O)s1
",3.00572,0.872960287333,3.5261553999933817
"CCCc1cc(NC(=O)N(C)[C@@H](C)c2sc(CC)nc2C)n(C)n1
",3.92482,0.8306059359260001,3.3733311411815663
"COc1cccc(S(=O)(=O)NC[C@@](C)(O)c2ccc3c(c2)OCO3)c1
",1.6099,0.8147910512279999,2.7454538675355615
"CC(C)CC1(CNC(=O)C[C@H]2OC(=O)c3ccccc32)CCCC1
",4.0109,0.773799576318,3.0887962821491968
"O=C(NCCCn1cccn1)Nc1ccc(-c2nc3ccccc3s2)cc1
",4.3716,0.469447191594,2.1443538464534058
"Cc1cc(=O)nc2c3ccccc3n([C@H](C)C(=O)NCc3ccccc3Cl)n12
",3.48842,0.5629635902960001,3.094126194939373
"COc1cccc(CNC(=O)c2cc(F)cc(F)c2)c1O
",2.609,0.908074023474,1.9297136469573692
"CCn1cc(CN2CCC([NH+]3CCC[C@@H]3C)CC2)cn1
",0.9346,0.8990230383679999,4.436714455772509
"Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)C2)n1
",0.81572,0.741736398793,4.030427447806293
"O=C(NCC1(c2ccccc2Cl)CCOCC1)c1cccc(F)c1F
",4.0964,0.8524344761139999,2.3371119078992866
"C[NH+](C)CCNC(=O)c1ccc(CSc2ncccn2)o1
",0.2362,0.579870763833,3.2772505435090924
"Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)CC1
",4.2370199999999985,0.620899123792,2.8481193671535987
"Cc1ccc(C)c(CSCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1
",3.49494,0.723222465255,2.9714469966317014
"CCN(Cc1ccc(C[NH+](C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F
",2.8024,0.7534365329970001,2.9573038123238984
"C[NH2+][C@H]1CC[NH+](C2C(C)(C)C2(C)C)C[C@@H]1C
",-0.0925,0.6766670488500001,6.091186512121384
"Cc1cc(=O)c(C(=O)NC2CCC(O)CC2)nn1-c1cccc(C(F)(F)F)c1
",2.59302,0.834671476075,2.4308792729343907
"CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(C[C@@H]1C=NN=C1c1ccccc1)CC2
",3.0962,0.5842830734059999,3.3830220009328635
"COc1ccc(CCC2(C)OCCCO2)cc1
",2.7809,0.799442529746,2.2517940543680286
"NS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1
",2.317,0.8119399120790001,1.8834777537430651
"CC[NH2+][C@@H](CC)c1ccccc1OCC(N)=O
",0.5851,0.7420802125220001,3.5797945300103238
"COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)/C2=C(/C)Nc2ccc(OC)cc2OC)cc1
",4.9885,0.481183893668,2.36032099626917
"Cc1cc(Cl)c(CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c(Cl)n1
",4.20532,0.341502444242,2.7018634356071622
"CC(=O)NCCCCCC(=O)N1C[C@@H](c2ccccc2C)C[C@H]1C
",3.39592,0.7636846065299999,2.980788525220687
"CC1CC[NH+](C2(n3nnc4ccccc43)C[C@@H](C)C[C@H](C)C2)CC1
",2.855,0.913636127199,4.501691665039987
"O=C(NCCc1nc(-c2ccccc2)no1)C(c1ccccc1)c1ccccc1
",4.2274,0.497852401325,2.010295332970241
"O=C1N[C@H](c2ccc(F)c(-c3cccs3)c2)N2CCOC[C@@H]12
",2.3834,0.92476689566,3.4715914887216734
"C[C@H]([NH2+]C1CCC(NS(C)(=O)=O)CC1)C1CCCC1
",0.9889,0.803891485808,3.92415840051064
"CCCN1CC(=O)N(CC(=O)N2CCC(=O)CC2)CC1=O
",-0.7413,0.7148463945870001,2.5746722676470224
"CCc1ccc([C@@H](C)NC(C)=O)cc1
",2.4461,0.7805436449079999,2.0254387173402417
"C#CCOc1ccc(CCNC(=O)Nc2cnn(C(C)(C)C)c2)cc1
",3.0143,0.78596232591,2.4788521152975225
"Cc1ccc(C)c(N/C([S-])=C(/C(=O)c2ccccc2Br)[n+]2ccc(C(C)(C)C)cc2)c1
",6.31894,0.19497016634,3.0854589977200444
"O=C([O-])c1ccccc1C(=O)N1CCS[C@H]1c1ccccc1
",1.9379,0.8737904500839999,2.9151560984357854
"CN(Cc1cnccn1)Cc1nc(-c2ccc3c(c2)OCO3)no1
",1.8873,0.707068740272,2.4774250033399627
"Cc1ccc(C(=O)N[C@H](C)c2ccccn2)cc1S(C)(=O)=O
",2.28452,0.93985827349,2.453801812721501
"C[NH+](CCCc1ccccc1)CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
",1.6314,0.612179908891,3.421156053106512
"COc1ccc(OCC(=O)N(C)Cc2ccc(N(C)C)cc2)cc1
",2.7986,0.7787880946279999,1.8077046754021888
"COc1ccc(-c2nc3c(s2)C[NH2+]CC3)c2ccccc12
",2.5914,0.787372336116,3.1825679380500347
"Cc1noc(C)c1COc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1
",3.97924,0.5398086491790001,2.2960294681484448
"C[C@@H](NC(=O)N(C)Cc1cnccn1)c1noc(Cc2ccccc2)n1
",2.353,0.73198820652,2.9767731757676343
"Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1ccc(-c2ccccc2C#N)o1
",4.3064,0.6952788127770001,3.146029233979694
"CC[C@@H](N[C@H](C)C(=O)NC(C)(C)C)c1ccc(C)c(F)c1
",3.47802,0.853567320016,2.933029133960094
"N#C[C@H](NC(=O)CCOc1ccccc1Br)c1ccc(F)cc1F
",3.87728,0.781760196399,2.7243884581470343
"CC(C)[C@](C)(O)CNC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1
",2.6809,0.7122976140459999,2.8889493036908864
"COc1cccc([C@H]2[NH+]=c3ccc(Cl)cc3=C2C=O)c1
",0.1533,0.837565689781,3.826920080885694
"C[C@@H](NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-]
",-1.5907,0.6526496500110001,3.151102184552533
"Cc1cnc2c(c1)[nH]c(=S)n2[C@@H]1CCCC[C@@H]1C
",4.15351,0.7519961572050001,3.3830466655585063
"Cc1cc(NC(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)on1
",4.27462,0.838126562491,2.919766644140146
"CC(C)(O)C(=O)N/N=C/c1c(O)ccc2ccccc12
",1.7664,0.592313342348,2.3604668443424863
"Cc1cc(C)c(C(=O)NCc2nc3ccc(F)cc3[nH]2)c(C)c1
",3.55726,0.758184626811,2.161054196050756
"Cc1cc(C)c(NC(=O)C(=O)NCCc2ccsc2)c(C)c1
",2.97076,0.8437822880020001,2.1711316800114737
"Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1c(Cl)nc2sccn12
",4.5567,0.5138727137529999,2.677885846469927
"Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCC[C@@H]1Cn1cccn1
",2.99044,0.720125945459,2.8000224065368653
"O=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(F)cc1)C3)c1ccccc1
",4.1511,0.334865830736,3.04435138990637
"Cc1occc(=O)c1OCC(=O)Nc1cc(Cl)ccc1Cl
",3.27252,0.919568190087,2.1845879175143974
"O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc2ncsc2c1
",5.4183,0.441645605538,2.3489112077453798
"Cc1cc(C)c(C(=O)Nc2cccc(CS(C)(=O)=O)c2C)c(C)c1
",3.71718,0.892541365278,2.1757943424515567
"CC1(C)C[C@@H](C(=O)Nc2ccccc2)CCO1
",2.8303,0.8467733635870001,2.4222446527599164
"O=C(C[NH+]1CCCCC1)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1
",2.5712,0.5315285409080001,3.3240445052630374
"CCOC(=O)c1cccc(Oc2cc(C)nc(COC)n2)c1
",2.90042,0.7577786194689999,2.185307476293458
"COCCN(CC#Cc1ccccc1)C(=O)CC(=O)Nc1ccccc1C
",2.85032,0.602680501345,2.316797690109748
"Cc1cc(CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)on1
",2.65672,0.8582321028000001,3.317405501012683
"C[C@@]([NH3+])(C(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1
",-2.2023,0.640542216574,4.212812897111968
"CS[C@H](C)C[NH2+]C1CCN(CCN2CCOCC2)CC1
",0.0979,0.742251336811,3.887218070554828
"Cc1ccc(CNS(C)(=O)=O)c(OC(C)(C)C)c1
",2.22152,0.915674912958,2.1951908760737466
"Cc1nc(-c2nnn(-c3ccc(Cl)cc3)c2C)sc1C(=O)NCc1ccc(F)cc1
",4.7301400000000005,0.464117218357,2.3148468834169234
"CC[C@@H](C)C[C@@H](CC)[NH2+]CC1(C)COC1
",1.8011,0.691744689414,4.780949856108065
"Cc1cc([C@](C)(O)C[NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)c(C)o1
",2.70614,0.681015704043,4.262248163079924
"CC(C)C(=O)Nc1ccc(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1
",3.1298,0.6429216859660001,2.3926865772226367
"CCOCCC(=O)N1CCC[C@@H](COc2cccc(F)c2)C1
",2.8697,0.7214995078049999,2.528463790743478
"Cc1cnc([C@H](C)NC(=O)NCCc2nc3ccccc3s2)s1
",3.66412,0.720808811028,2.8798477389980888
"CCOc1ccc([C@H](C)NC(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)cc1OC
",4.3265,0.7542076537469999,3.1106963916901496
"C[C@H]1C[C@@H](N[C@@H](CO)c2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1
",2.599,0.73917027147,4.22255201141113
"CC(C)(C)C(=O)NC[C@@H]1CCC[NH+](Cc2cnc(C3CCC3)s2)C1
",2.3678,0.856987312478,4.493449834061102
"CC1(C)C(CNC(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])C1(C)C
",-0.4367,0.762331114988,4.034774184279296
"COc1ccc([C@H](C)Nc2ncnc3nc(N)ccc23)cc1F
",2.9278,0.7631863004709999,2.805634323183133
"O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2[N-]1)NCc1ccccc1Cl
",3.5922,0.8096699437289999,3.2677510911496457
"Nc1cccc2oc(Nc3cc(Cl)ccc3F)nc12
",3.9461,0.6726552372910001,2.37211304608862
"O=C(Nc1cccc2c1C(=O)NC2=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
",2.6233,0.545261243785,2.1143659784395474
"O=C(NC1CC1)c1cccc(CNc2nccc(C(F)(F)F)n2)c1
",2.9997,0.871683066015,2.171329474483704
"CC(C)C[C@H](C)[NH+]1CCC(=O)[C@H](C)[C@@H]1C
",1.3033,0.7565440570440001,5.174218213565032
"CCCN/C(=[NH+]\C)N(C)Cc1cccc(OC)c1
",0.193,0.5933484045840001,2.883844656761145
"Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3cnccn3)CC2)n1
",3.79062,0.6780151506669999,2.39173568725178
"Cc1cccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1
",4.93982,0.403423392283,2.634323733118896
"Cc1cc(F)c(N)cc1S(=O)(=O)NCCNS(C)(=O)=O
",-0.45618,0.501763644439,2.3994391681725027
"CCCNS(=O)(=O)c1ccc(Cl)cc1OC
",2.0369,0.8886793069399999,1.8816482964574528
"Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1
",1.92182,0.897619954643,2.268160219622453
"Cc1ccc(OCCCC(=O)Nc2nc(C)c(C)s2)c(C)c1
",4.17448,0.781389314353,2.001999775850061
"CS(=O)(=O)[N-]c1cccc(NC(=O)c2cnn3c2OCCC3)c1
",1.8827,0.924131368892,3.4963965777075607
"[NH3+][C@@H]1CC[C@@H](NCc2ccc(-c3ccn[nH]3)cc2)C1
",1.3293,0.7817665987160001,3.621826724784709
"CCn1c(S[C@H](C)C(=O)NCc2ccccc2C)nnc1C1CC1
",3.28082,0.7699778420899999,2.6147186533249918
"O=C(NNC(=O)NC1CC1)Nc1ccc(Br)cc1Cl
",2.6006,0.618557009664,2.147882967193155
"O=C(Cc1ccc[nH]1)NCc1[nH+]ccn1CCc1ccccc1
",1.7319,0.6910297596449999,3.2804999539693096
"COC(=O)C1=C(C)C(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)=N[C@H]1C
",2.9387,0.691749383803,3.0648832748537562
"C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)NC(=O)NC1CCCC1
",0.976,0.759355454543,2.7703025592309083
"O=C(/C=C/c1ccccc1Cl)N1CCC(=O)N(CC[NH+]2CCCC2)CC1
",1.0928,0.7922266658759999,3.4650651817713527
"Cc1ccc(C(=O)CCC(=O)N2CCC(C)(C)C2)cc1C
",3.52484,0.776115133681,2.1465059686103083
"COC(=O)CC(=O)Cc1c[nH]c2ccccc12
",1.8426,0.649153983526,2.0661954279944013
"Cc1ccc(NC(=O)Nc2ccc3c(c2)C[NH+](Cc2ccccc2)C3)cc1C
",4.04614,0.612630881275,3.343040530111935
"COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1)S(C)(=O)=O
",3.06172,0.822839819447,1.9969417339141984
"Cc1ccc(Cl)c(O[C@H](C)C(=O)NCCc2ccc(F)cc2)c1
",3.91372,0.8398552618449999,2.253118565047039
"C=CCNC(=O)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
",3.373,0.6395963021109999,1.9548893587726488
"COc1ccc([C@@H](Cl)Cc2ccncc2)cc1F
",3.7519,0.762814266565,2.503751981074169
"COc1c(Cl)cc(C(=O)N(C)Cc2ncc(C)c(OC)c2C)cc1Cl
",4.29464,0.741112926023,2.4072730501835298
"C[C@H]([NH2+]Cc1ccc(COc2ccccc2)cc1)c1cncc(F)c1
",3.6243,0.696572320396,3.1689239593615435
"CC[C@@H]([NH2+][C@H](C)CS(C)(=O)=O)c1c(C)nn(C)c1C
",0.48454,0.844732706628,4.391383239698366
"Cc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1
",2.8759200000000003,0.666141765338,2.6008131217570973
"COC(=O)C(C)(C)Cn1c(C)c(C)sc1=O
",1.72584,0.7653819229369999,2.7923653609018033
"O=C(NCC1([O-])CCC1)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",2.4014,0.813170007787,3.3545959456301637
"CC(C)C[C@@H]1COCCN1CCn1c(=O)oc2cccnc21
",1.7364,0.848229394521,3.1904110434907302
"Cc1cc(F)ccc1NC(=O)NC(C)(C)c1nc(C)c(C)s1
",4.26426,0.8509697180329999,2.479212796560942
"Cc1cc(C)c(N2C(=O)C[C@@H](Nc3ccccc3C)C2=O)c(C)c1
",3.66428,0.853835251523,2.62899321756672
"O[C@H](C[NH+]1CCN(c2ccccc2F)CC1)C(F)(F)F
",0.4538,0.808874526579,4.04384571945765
"CC[NH2+][C@H]1CC[C@H](OC(C)(C)CC)C1
",1.696,0.7236397587100001,4.989254144858634
"Cc1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1C
",3.98246,0.64706883286,1.940015768049939
"CCN(CCC(=O)OC)C(=O)/C=C/c1ccccc1
",2.1114,0.584065712315,2.0259815995477397
"O=[N+]([O-])c1cc(/C=N\n2cncn2)ccc1N1CCCCC1
",2.0588,0.491762010951,2.62826854949445
"CC1(C)CSC[C@H](Nc2cc(Cl)cc3cccnc23)C1
",4.8318,0.822176269601,3.264700647687314
"CCc1c(C(=O)NCCCc2cn[nH]c2C)cnn1-c1ccc(C)cc1
",3.1372400000000003,0.633582659475,2.3719671194012903
"C/[NH+]=C(\NCc1ccc([N+]2=CCCC2)cc1)NCc1ccnn1C
",-0.1255,0.420461122782,3.861423133660349
"Cc1nsc(NC(=O)[C@@H]2C[NH2+]C[C@H]2C)c1C(=O)[O-]
",-1.41718,0.74424395932,4.96868975356294
"CCn1c(S[C@@H](C(=O)N2C[C@@H](C)C[C@H](C)C2)C(C)C)nnc1C1CC1
",3.7966,0.698813547076,3.599309866703143
"CS[C@H]1CCC[C@@H]1[NH+](C)CCC(=O)Nc1ccc2c(c1)OCO2
",1.5427,0.834519048065,4.2659396211062575
"Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N[C@@H]1C[C@H]1C
",3.03872,0.8393332003,3.3075893469190984
"COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccncc1F
",2.167,0.788331365768,3.3384625015068634
"CN(CC[NH+](C)C)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",0.5334,0.842275185783,3.310523016126369
"CC(=O)c1ccc(NC(=O)C[C@@H]2COc3ccccc3NC2=O)cc1
",2.8651,0.8333511818680001,2.6021064197720563
"CCc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(C)nc3Cl)CC2=O)cc1
",3.90584,0.801344880369,2.68690756038302
"CC1(C)C[NH2+]C(C)(C)[C@H]2c3ccccc3N[C@@H]21
",1.9461,0.705730815403,4.429296993449123
"CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cnn(C)c1
",1.5481,0.875045145606,2.31752885485969
"Cc1ccc(OC(=O)c2nc(C3CC3)n3ccccc23)c([N+](=O)[O-])c1
",3.64752,0.305522722614,2.4558892581546647
"COc1ccc(CCNC(=O)/C=C/c2c(Cl)nc3sccn23)cc1OC
",3.4385,0.613363676285,2.4686563085904805
"O=C(Nc1ccnn1-c1ccncc1)C(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1
",3.5842,0.431481280027,2.9840913227952117
"CN(C)S(=O)(=O)c1cc2ccccc2o1
",1.6831,0.7873075727159999,2.196766889910858
"CCN(C(=O)c1ccc2c(c1)C(=O)N([C@@H](C)COC)C2=O)C1CCCCC1
",3.1123,0.710558768853,2.8356111866035345
"C[C@H]1C[C@@H](C)C[NH+]([C@@H]2CC(=O)N(c3ccc(N(C)C)cc3)C2=O)C1
",0.9453,0.851730772023,4.519701061741988
"CC(=O)N(Cc1ccc(NC(=O)[C@H](NC(N)=O)C(C)C)cc1)C1CC1
",1.8289,0.705995350701,2.5736420223658065
"Nc1c(NCc2ccc(F)cc2)ncnc1NCc1ccc2c(c1)OCO2
",3.1508,0.607517693789,2.2461902266870957
"Cc1oc(-c2ccc(F)cc2F)nc1C[NH+](CCO)[C@@H]1CCS(=O)(=O)C1
",0.49252,0.76914117507,4.359801226767808
"CN1C(=O)CSc2ccc(NC(=O)N3CCC([NH+]4CCCCC4)CC3)cc21
",1.8202,0.816884794526,3.620216494382401
"CCC[NH2+][C@H](CC)c1nnc(-c2ccncc2Cl)o1
",2.2095,0.883793772246,4.023149450341312
"C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1
",4.5295,0.433233551923,3.2822067745217565
"CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2ccc(C)cc2)s1
",4.64072,0.704976347188,2.4525311926351296
"CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3)nn2)CC1
",2.4236,0.901338978744,2.128413006372435
"Cc1nc2ccccc2c(=O)n1/N=C\c1ccc(F)cc1
",2.72622,0.6746811565240001,2.038331312739862
"CCOCC(=O)N1CC[C@@H](Nc2ncnc3c2CCC3)C1
",1.0146,0.888783117723,2.9655552663830544
"COc1ccc(Nc2ccc(Br)cc2N)cc1OC
",3.7921,0.815315687397,1.8250974195767655
"CC(C)(C)OC(=O)c1ccnc(Cl)c1
",2.6903,0.529707000774,2.0220622904738423
"Cc1cc(S(=O)(=O)N(Cc2ccccn2)c2ccncc2)c(C)s1
",3.55044,0.682124156874,2.4751115370216934
"O=C(CNC(=O)c1ccccc1)NCCc1cccc(Cl)c1
",2.4287,0.8595726318060001,1.6078288516922523
"CCCc1cc(N2CCC[C@H]2Cn2cncn2)n2ncnc2n1
",1.3373,0.7151184479699999,3.3935383190063138
"CCOC(OCC)[C@H]([NH3+])c1ccsc1
",1.4302,0.738666698592,3.9319197512860526
"Cc1ccc(-c2n[nH]c(SCc3nc(-c4ccsc4)no3)n2)cc1
",4.18392,0.5196657257230001,2.5792663901221946
"COCCO[C@@H](C)C(=O)Nc1cc(F)c(F)cc1F
",2.0939,0.6421851544,2.5492461320909343
"O=C(NC[C@]1(O)CCSC1)C1=Cc2cc(Cl)ccc2OC1
",2.1,0.89690794543,3.4360174605822986
"CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
",3.8002,0.758584555895,1.974299915091132
"N#Cc1nc(-c2ccccc2Cl)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",3.65208,0.6473583991659999,4.130574096194036
"COC(=O)c1ccc(Nc2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1
",1.4947,0.6771514022339999,2.9875220745771927
"COc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)NC(C)C)c2)cc1
",2.6225,0.862144007145,2.9807887480459616
"CCc1nn(C)c(NCC2([NH+]3CCSCC3)CCCC2)c1[N+](=O)[O-]
",1.2471,0.600797139576,4.247270586795447
"Cc1ccccc1C(=O)N1CCC(C(=O)OCc2cccc(C#N)c2)CC1
",3.4623,0.764334399414,2.0262460417581014
"CCN1CC(=O)N(CCCCC(=O)NN)CC1=O
",-1.1627,0.285551420909,2.5902160539354
"COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@@H](C)C(=O)[O-])CC1)CC2=O
",0.5501,0.8084111974529999,4.1025576497513185
"CN(C)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)c(C#N)c([O-])n2)cc1
",1.96298,0.8272799048739999,2.7650666207920267
"Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O
",2.14202,0.8870331025020001,2.206864911013429
"CN(C)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2cnn(-c3ccccc3)c2)cc1
",1.2275,0.642947392488,3.3268068292135675
"CCc1ccc(-c2nc(C(=O)N3CC[NH+]([C@@H](C(=O)OC)c4ccc(F)cc4)CC3)cs2)cc1
",2.7666,0.562231997333,3.653825458379672
"CCc1cnc([C@@H](C)NC(=O)Nc2ccc(C(=O)OC)c(C)c2)s1
",3.68322,0.7865046559350001,2.797685525259027
"C[NH+]1CCCN(C[C@@H]2C[NH+](Cc3ccc(F)c(F)c3F)C[C@@H]2CO)CC1
",-1.0525,0.605484307213,5.549931265751889
"COc1ccc(OC)c(/N=C/c2c([O-])c3ccccc3oc2=O)c1
",2.6344,0.542128455818,2.7826773741257647
"C[C@@H]1C[C@@H]1C[NH+](C)Cc1cc(F)cc(/C=C/C(=O)[O-])c1
",0.2595,0.776326901037,4.9095757833840015
"O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)[C@@H]1CCC[NH+]1Cc1ccccn1
",-2.6196,0.3991615194430001,4.980796288624879
"CN(C1CCOCC1)[C@H]1CCC[NH+](CCc2ccccc2)C1
",1.3872,0.89452576479,4.144062135911025
"COc1ccccc1C[C@H]1CCCN1C(=O)C(=O)Nc1cnc2ccccc2c1
",3.4156,0.680251442229,2.7142355748581646
"Cc1ccc(C#N)c(NCc2cscc2C)n1
",3.24372,0.8854796345110001,2.716658889532864
"Cc1ccc(N(CCC#N)C(=O)CN2CC[NH+](C(C)C)CC2)cc1C
",1.1590200000000002,0.853883711198,3.452014446878983
"CCC[C@@H]1NC(=O)N(C[C@H]2CSc3ccccc32)C1=O
",2.5964,0.8648525861599999,3.4961282209546947
"CN(C)C(=O)COc1cccc(NC(=O)[C@@H](O)c2ccccc2)c1
",1.8257,0.8535456839650001,2.3664715809943377
"Cc1nc2c(c(N3CCOCC3)n1)CN(C(=O)Nc1cccc(C#N)c1)CC2
",2.0835,0.86348382982,2.503539168594287
"CC(C)n1c([C@@H](C)N[C@H](C)c2cccnc2Cl)nc2ccccc21
",5.0774,0.630999065665,3.1706440935329727
"COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2Br)n1C
",3.8922,0.301342378468,2.240791417247721
"Cc1nc([C@H](C)N(C)C(=O)c2c[nH]nc2-c2ccccc2)c(C)s1
",3.98324,0.753876819798,3.2870837509139688
"COc1c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2nn1C
",3.2805,0.91775949601,3.802353934488053
"O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12
",3.8843,0.597588790475,2.995318297957759
"Cc1cc(OCCCC(=O)NC(C)C)cc(C)c1Cl
",3.64044,0.7884284105320001,1.990786500085603
"CC[C@H](C)C(=O)N1CCC[C@H](C(=O)NC(C)(C)Cc2ccccc2Cl)C1
",4.062,0.781133317985,3.071172028501288
"C[C@H](C1CC1)[NH+](Cc1coc(-c2ccccc2)n1)C1CC1
",2.6874,0.8795640992720001,4.0813376654286255
"CCc1nc(C[NH+]2CCN(Cc3nc(-c4ccco4)no3)CC2)no1
",0.1757,0.692448370855,3.6967431280685354
"CC[C@@H](C)Oc1ccc(NC(=O)C(=O)NC[C@H]2CC=CCC2)cc1
",3.2749,0.610803275733,3.0089651747783286
"COc1ccc([C@@H]2CN(c3nncs3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",1.1962,0.920491161499,5.421756349438408
"CSc1ncc(C(=O)N2CCC[C@H](OCc3ccccn3)C2)cn1
",2.4149,0.6128912326470001,2.8850121386456404
"C[C@H](NC(=O)C[NH+]1CCC(O)CC1)c1cccc2ccccc12
",1.0566,0.8011193129780001,3.67611487186522
"COc1ccc(CNC(=O)C[C@@H]2Sc3ccccc3N=C2O)cc1
",3.464,0.8539759864129999,2.7470449050097105
"C[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1noc(Cc2ccccc2)n1
",3.4369,0.738425700537,2.989348366494717
"COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2C(=O)C2CC2)CC1
",1.7448,0.8300003088150001,2.4395460738965333
"COC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
",3.1902,0.6791050288070001,1.7810025107222085
"CC[C@@H](C)NC(=O)CCNC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1
",2.3515,0.684856731099,2.6984904116927773
"C[C@H]1Cc2ccccc2[C@H]1NC(=O)NOC1CCCC1
",3.0933,0.821794810287,3.368044429247311
"COC(C)(C)C(=O)[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.5839,0.7784611163230001,3.634247759704144
"c1coc(-c2ccnc3nc(CCC4CCCC4)nn23)c1
",3.5071,0.7178352934219999,2.6066128512014006
"O=C(NCC(=O)N1CCc2sccc2C1)c1cccc2[nH]ccc12
",2.5441,0.768663901944,2.353228847946061
"CCOc1cc(C)ccc1S(=O)(=O)N1CCCCC1
",2.56832,0.8510291125149999,1.8676808738583333
"O=C([O-])[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C[C@]23C=C[C@H]1O3
",-0.149,0.678685042099,5.3200456298615775
"CSc1ccccc1C(=O)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1
",2.9702,0.5822976542530001,3.3808274554578777
"CC[C@@H]1C(=O)NC(=O)CN1[C@@H](C)c1ccc(C(=O)OC)o1
",0.8642,0.6645095775859999,3.5055062484245774
"O=C(c1ccccc1O)N1CCN(Cc2c(O)ccc3ccccc23)CC1
",3.209,0.739614881057,2.004792825743348
"O=C(NCCCOC[C@H]1CCCO1)c1ccc(F)cc1Cl
",2.7946,0.78223950954,2.5039082298130677
"CC(C)(CNc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
",3.31,0.6312834741560001,2.2907557179294624
"CCSc1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)ccn1
",1.8604,0.641434917101,3.586986065444049
"c1cnc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1
",2.7369,0.7793364965549999,2.651366471571308
"O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(=O)oc1
",3.4354,0.589275551172,2.1165937019300682
"CC(=O)Nc1ccc(Cl)c(NC(=O)C(=O)N[C@H](C)CC[NH+](C)C)c1
",0.2762,0.565247909992,3.422935153755532
"CCCC[C@H](COC)NC(=O)Nc1ccccc1Br
",3.7758,0.776055907726,2.491985396156503
"O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1nc2ccccc2s1
",1.1579,0.802532921769,3.359522746946753
"Cc1nc(N2CCC(Cn3cc[nH+]c3)CC2)cc(C(C)C)[nH+]1
",1.85972,0.870879035073,4.405318961582362
"CC#CC[C@](CC)(CCCC)C(=O)[O-]
",1.7363,0.610159110868,4.017117544345385
"CC[NH2+][C@H](C)[C@H]1CCC[NH+](C(CC)CC)C1
",0.4417,0.6722112928499999,6.04707384795628
"CC[NH+](CC(=O)N[C@@H](C(C)=O)C(C)C)C1CCCC1
",0.5636,0.7232225808660001,4.370510952321878
"COC(=O)[C@]1(N)CCC[C@@H]1CCSc1cccc(C)c1
",3.1478200000000003,0.6599483636,3.4283485217065746
"CC(=O)c1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
",1.35,0.7550424516590001,3.5364488080105563
"CC(=O)c1cc(C(=O)N(C)c2cccc3ncccc23)n(C)c1
",3.0525,0.690785970259,2.367316455666142
"COc1ccc(C[NH+](C)Cc2cccc3cn[nH]c23)cc1O
",1.492,0.675130646916,3.7404308237105113
"Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-]
",4.00082,0.5052466028670001,1.9186128039432864
"Cc1ccc(NC(=O)[C@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1C
",2.88924,0.868483701703,2.908183278511625
"CC(=O)c1cccc(OC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1
",4.37638,0.27171017278,2.377963524275584
"C[NH+](C)[C@@H](CNC(=O)Cc1ccc(F)cc1F)c1cccc(F)c1
",1.6484,0.8326461357520001,3.387055455328957
"CC(C)N1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)CCC4)cc2S1(=O)=O
",2.6582,0.855063146322,2.476440680757337
"CCN(CC)C(=O)COc1ccc(Br)cc1Cl
",3.3497,0.8169530045300001,1.9171909965562757
"O=C(C#Cc1ccccc1)NC[C@H](c1ccc(F)cc1)N1CCOCC1
",2.3669,0.8599475219760001,2.7683102931765418
"C=CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1
",5.4587,0.324606527811,2.9806609671614503
"CC(=O)N[C@H]1C(=O)N(Cc2ccccc2)c2ccc(C)cc21
",2.71902,0.941421964697,2.4690835000664144
"O=C(COCc1cc(-c2cccs2)on1)N1CCN(c2ccccc2F)CC1
",3.4076,0.620878571077,2.3787118598596617
"Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1
",4.21256,0.511605180209,2.1212242399105907
"COc1ccc(-c2ncc([C@@H]3C[C@H]4CN(c5ccccc5)C(=O)[C@]45CCCN35)cn2)cc1
",4.0946,0.605332433625,4.012546896234209
"CN(CCOc1ccc(Cl)cc1)C(=O)[C@H]1CC[C@@H](C[NH3+])O1
",0.9667,0.862973366525,3.571490520708938
"O=C(c1ccco1)N1CCN(C(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)CC1
",1.5977,0.7070706154080001,2.545107549221708
"CCc1nn(C)c2c1nc(N)n2[C@H](C)Cc1ccsc1
",2.7796,0.7983188801019999,3.5733323278492577
"CC[C@H]1CC[C@@](C#N)([C@](C)(O)c2ccc(Cl)cc2)C1
",4.2675800000000015,0.8601575241789999,3.9070639611028795
"CCc1ccc(C/C=C/CC[NH2+]C(C)(C)C)cc1
",3.0997,0.579214070698,3.190932964453453
"O=C(N[C@H]1CCCCNC1=O)c1ccc(=O)n(Cc2ccccc2)n1
",0.6901,0.871395412864,2.643977384019077
"Cc1noc(Cl)c1CC(=O)N(C)C1CCN(c2cccc(F)c2)CC1
",3.44542,0.8147992985570001,2.511839587824994
"Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)[C@@H](C)O
",2.81382,0.681016630112,3.2585355219419068
"CC1=NN[C@H](C2=NC=C(S(=O)(=O)NCc3ccc4c(c3)OCO4)C2)O1
",0.8001,0.81256427646,3.9772196917113862
"CN(CCO)C(=O)c1cccc2c1-c1ccccc1C2=O
",1.9623,0.802541619621,2.07422249918054
"CO[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1
",3.5722,0.857227572047,3.0517138327065645
"Cn1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)o2)n1
",1.5095,0.6749337147419999,2.907898483636135
"CCn1cc(CC(=O)N[C@H]2CC[C@@H](SC)C2)c2ccccc21
",3.604,0.8911440963449999,3.1729923472381567
"C[C@H](CC(=O)N(C)C)[NH2+]C[C@H](C(=O)N1CCOCC1)c1ccccc1
",0.0592,0.778631243304,3.705822863590681
"Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2c[nH]nc2-n2cnnn2)c1C
",1.67894,0.550478906741,3.3931969617358684
"CC[C@@H](NC(=O)c1ccc(CSc2ccccc2)cc1)c1nc(C)n[nH]1
",4.2865199999999986,0.587061371145,2.850350406536865
"C[C@@H]1CN(CC(=O)N(C)Cc2cnn(C)c2)c2ccccc2NC1=O
",1.4733,0.923296489293,3.0299290323707257
"C[C@H](NC(=O)[C@H](C)Sc1nncn1C)C(N)=O
",-0.7143,0.707996938523,3.1082683191447043
"O=C(CSc1ccc(Cl)nn1)N1CCc2cc([N+](=O)[O-])ccc21
",2.7196,0.475921374655,2.4609449800744247
"CC(=O)Nc1ccc(C2=N/C(=C\C3=Cc4cc(Cl)ccc4OC3)C(=O)O2)cc1
",3.9617,0.609332375545,2.630363890816509
"CN(Cc1ccncc1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.2886,0.8503993955239999,4.010544675552729
"O=C(Nc1ccc(/N=C/c2ccccc2)cc1)c1ccc(F)cc1
",4.8286,0.657790850202,1.769811265528478
"O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H]1CCCc2ccc(F)cc21
",3.2348,0.8578064903229999,2.8832286418439352
"CC(=O)c1cccc(OC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
",2.9982,0.478602185487,2.991994176052229
"C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)C[NH+](Cc2ccnc4ccccc24)CC3)C1
",1.6956,0.720132693887,4.219298514028994
"CC(C)N(C)[C@H](C[NH3+])CC(=O)NC1CC1
",-0.3942,0.655669849156,3.7417604500783055
"CN(Cc1cscn1)C(=O)[C@@H]1CC12CC[NH+](Cc1cnn(-c3ccc(F)cc3)c1)CC2
",2.3115,0.641105737731,4.605637537748809
"CCOc1cc2c(cc1/C=C/C(=O)Nc1nnc(CC)s1)O[C@H](C)C2
",3.4745,0.7821384717350001,3.0315790091545054
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)C1
",1.088,0.558455976353,3.7073589266580473
"O=C(N[C@H]1CC[NH+]2CCCC[C@H]12)[C@@H]1COc2ccc(F)cc2C1
",0.7027,0.857494116552,4.6683179879327765
"CC1=C(CC(=O)Nc2ccc(NC(=O)c3ccc(C)o3)cc2)C(=O)N=N1
",3.43532,0.839927869061,2.5392537255015966
"COc1ccc(-c2csc(NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1OC
",4.5921,0.7698603222120001,3.805798599375757
"O=C1c2ccccc2N[C@H](c2cc(Br)ccc2F)N1C[C@H]1CCCO1
",4.3337,0.792168645239,3.1604229734807903
"Cc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1
",4.58696,0.426908578855,2.4455903848993494
"Nc1c(Nc2cccc3ncccc23)ncnc1N1CC[NH+](Cc2ccccc2)CC1
",2.2557,0.4673878427130001,3.2156752755087528
"Nc1c(Nc2ccc(F)cc2F)ncnc1Sc1ccccc1
",4.2318,0.6728046672579999,2.221283129617189
"CSc1ncccc1C(=O)NCc1ccc(N2CCCCCC2)[nH+]c1
",2.928,0.8286985373379999,3.088043649243028
"CCCn1cc(N)c(=O)n(C[C@@H]2CN(C)CCO2)c1=O
",-0.6672,0.826240632695,3.1810994257513534
"O=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3cccc[nH+]3)CC2)C1
",0.8258,0.758916544437,3.0223246064146463
"CCC(C)(C)NC(=O)[C@H](C)N1CCN(Cc2csc(C(C)(C)C)n2)CC1
",3.2515,0.8096272546269999,2.9734299230203813
"Fc1ccc(-n2ncc3c(Br)cccc32)cc1
",3.9271,0.641730783625,1.9513070841953457
"COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)[O-])cc1OC
",1.2278,0.622362831702,2.26396684703637
"O=C(Nc1ccc2oc(C(F)(F)F)nc2c1)N(Cc1ccccn1)C1CC1
",4.4381,0.69940241273,2.5378783909878186
"O=C(Cc1ccc(F)cc1)Nc1cccc(-c2cn3c(C(=O)N4CCOCC4)csc3n2)c1
",3.8555,0.471346739486,2.422165564628889
"CC(C)(C)CC(C)(C)[NH2+]Cc1ncn(-c2ccccc2)n1
",2.5455,0.916696179342,3.3058828777265994
"C=C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",2.4294,0.604050032935,2.934363282391123
"O=C(CNc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1nc2ccccc2s1
",5.0907,0.631272069069,2.7140102309666383
"CN(C(=O)CCc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
",3.0986,0.590112999027,2.1036013354585488
"CC(C)[NH+]1CCC(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)CC1
",1.5463,0.6153741901550001,5.973377165391176
"Cn1nc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1=O
",1.1594,0.933073682748,2.13344083806259
"C[C@@H](Cl)C(=O)Nc1nnc(C(F)(F)F)s1
",2.1227,0.8311362383390001,3.0122066039244593
"CSCC(=O)N(Cc1ccco1)C1CC[NH+](C)CC1
",0.6483,0.8776729916439999,3.73743099480657
"O=C(CC[NH+]1CCC(C(F)(F)F)CC1)Nc1ccc(F)cc1
",2.0115,0.822162837116,3.3816555135549784
"C[NH+]1CCCC[C@@H]1c1ncc2c(n1)CCN(Cc1ccc3c(c1)CC(C)(C)O3)C2
",2.4881,0.869284495835,4.267325120363834
"CC[C@@]1(C)CCCN(C(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)C1
",2.994,0.876668138121,3.2585804154200417
"COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1
",4.25982,0.683077589294,3.3069086021002594
"CCSCC[C@@H](C)N(C)C(=O)Cn1nc2ccccn2c1=O
",1.4861,0.7318001394529999,3.20666577236841
"COc1ccc(NC(=O)[C@@H](Sc2ncn[nH]2)c2ccccc2)cc1
",3.2854,0.661770011352,2.5081949957884966
"O=C(NCC[C@@H](O)c1ccccc1)C(=O)NC1CCCCCC1
",2.0653,0.576815456791,2.459233053683404
"Cc1n[nH]c(C(=O)N[C@H]2CC[C@@H](C(=O)[O-])C2)n1
",-1.23848,0.720432950693,4.027110414071054
"COc1ccc(C(=O)NNC(=O)CC[NH+]2CCCCC2)cc1OC
",-0.0763,0.65437286549,3.190306107157439
"Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnnn2C)c(C)c1
",2.25466,0.8791251039920001,2.657813088112661
"C[C@@H](C(=O)NC[C@H](C)c1ccccc1)[NH+]1CCCC1
",0.9735,0.825285797315,4.097893757751741
"Cc1cccc(OC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1
",2.42152,0.681970834993,2.3011685184770805
"Cc1ccccc1C(=O)Nc1ccc2nc(C3CC3)oc2c1
",4.26592,0.752223832881,1.969905774769176
"N#Cc1cccc(-n2[nH]c(C3CC3)c(Br)c2=O)c1
",2.67718,0.92316213031,2.8121935798380697
"COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1ccc2c(c1)CCC2
",3.70578,0.765821391012,2.5824098568098286
"CN(CCN(C)C1CC[NH+](C)CC1)C(=O)Nc1ccn(C)n1
",-0.5073,0.800947750268,3.7843039372624174
"Cc1ccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1C
",4.0982400000000005,0.7794331607420001,2.7150348820120964
"CCCc1cc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C(C)C)n(C)n1
",2.6421,0.810070337738,3.3390265692661942
"COCCN1C(N)=[NH+]C[C@@]1(C)c1cccc(C(F)(F)F)c1
",0.2779,0.8596666594679999,3.8581750314324994
"N#Cc1ccc(NC(=O)CC[NH+]2CCN(C(=O)Cc3ccccc3F)CC2)cc1
",0.99578,0.776902796961,3.1304096851912906
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COCc1nc2ccccc2s1
",1.9253,0.900575537393,3.123981916859777
"CCCN/C([O-])=C(\C#N)C(=O)C1=NN(c2ccccc2)[C@@H](C(C)=O)C1
",0.8744799999999999,0.455450608832,3.5846038054237592
"C[C@H](c1cc2ccccc2o1)N(C)Cc1nnsc1Cl
",4.1307,0.698806476552,3.1081613764322533
"CNC(=O)c1ccc(OCC(=O)NOCc2ccccc2)cc1
",1.673,0.76856899327,1.8693432694773302
"CC(C)(C)c1oc(C(N)=O)cc1C[NH+]1CCC[C@](CO)(CC2CC2)C1
",1.6335,0.736359115337,4.810236774385769
"Cc1ncsc1CNC(=O)[C@@H]1SCCc2sccc21
",3.15982,0.933430602556,3.5457984480103093
"Cn1ccc2ccc(NC(=O)N3C[C@H]4CCCC[C@@H]4C3)cc21
",3.8322,0.826458584028,3.0234217771832137
"C[C@H](CCc1ccccc1)NC(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
",2.3973,0.594358637845,2.7290567250650732
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCc1ccc(Cn2ccccc2=O)cc1
",3.2681,0.610529482001,2.8287258554989183
"O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCC1([NH+]2CCCCC2)CCCCC1
",2.0016,0.752902872951,3.538909578221638
"CCC[C@@H](NC(=O)c1cnn(C(C)C)c1C)C(=O)OC
",1.84392,0.812881919017,2.7783309127549174
"O=C(NC1CCCCC1)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1
",2.1026,0.796399116343,2.7602568824312907
"Cc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)NC2CCCC2)C1=O
",1.82082,0.832889963556,2.589704646436358
"CCCNC(=O)NNC(=O)COc1cccc(C)c1
",1.11422,0.706885103667,1.8837528622473023
"O=C(Oc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",3.4142,0.366637900734,1.8500090037430643
"CCc1cc2c(Nc3ccncc3)ncnc2s1
",3.3923,0.764662979232,2.3341149905782714
"O=[N+]([O-])c1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1
",3.3533,0.408859059836,2.5650459674727437
"COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CC[C@@H](C)C2
",3.6405,0.8099506602500001,2.6834610427115013
"C[NH+]1CCC[C@H](C(=O)N2CCc3ccc(S(N)(=O)=O)cc32)C1
",-0.8522,0.7781143595919999,4.111486204200867
"CCc1nc(C)c(C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)o1
",-0.05098,0.8166781588240001,4.695815009449909
"CC1=C[C@@H]([C@@H]2NN[C@H](S)N2/N=C/c2cccc([N+](=O)[O-])c2)N=N1
",1.6162,0.33868603097499994,4.781668991735628
"N#C/C(=C\Nc1ccc2oc(=O)ccc2c1)c1nc(-c2ccc(Br)cc2)cs1
",5.6555800000000005,0.313661466981,2.5853460062011244
"CC(=O)N1CCc2cc(C(=O)N(Cc3cccc(Cl)c3)C(C)C)ccc21
",4.2998,0.771428233271,2.168077566386737
"O=C([O-])CCOc1cc(-c2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)n1
",2.7432,0.641927212695,2.6798936206120305
"CS[C@H](C)C(=O)N[C@H]1CC(C)(C)Cc2oc(C)cc21
",3.4692199999999995,0.90216293035,3.560774300738167
"CC(C)Oc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1
",4.0688,0.587052370682,2.6668595724023607
"CC[C@@H](C)c1ccccc1OCC(=O)[C@H](C#N)c1nc(C)cc(C)n1
",3.86222,0.7420310387219999,3.2478090938821293
"O=C1CCC[C@H]1CCn1c(=O)oc2cccnc21
",1.7488,0.8333500114210001,3.0583684969112728
"CC[C@@H](C)c1ccc(NC(=O)c2ccc(Br)cc2N)cc1
",4.7971,0.746691680479,2.298829184720228
"CC(C)[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)N1CCCC1
",3.2723,0.837145813954,3.2525275270072145
"CCN(Cc1ccc2c(c1)OCO2)C(=O)c1c(C)cc(C)[nH]c1=O
",2.38274,0.935748878017,2.378133148421705
"CC[C@H]1CCc2sc(C(=O)N3CC[C@H](C(N)=O)C3)cc2C1
",2.2104,0.932900675063,3.116463662821064
"COC[C@H](O)CNC(=O)NC[C@@H]1CCC(C)(C)c2ccccc21
",2.1481,0.7546200717720001,3.2439307410472136
"Cc1cccc(CCNC(=O)C(=O)Nc2cncc(C)c2)c1
",1.99584,0.852283315271,2.0246920916780717
"CS[C@H]1CCC[C@H]1NC(=O)N1CCS[C@@H](C)[C@@H]1C
",2.8059,0.842404866661,4.28083850891871
"COc1ccccc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
",3.4654,0.571420763757,1.9204869919087442
"CSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C([O-])CCCC2=N1
",3.4297,0.8232625591410001,3.7416366018033855
"C#Cc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)NCc2ccccc2C)c1
",1.13442,0.653599255941,3.698626160680631
"COc1ccc([C@H](NC(=O)c2cnc3c(c2)c(C)nn3C)C2CCOCC2)cc1
",3.18302,0.708647278532,2.87601729735254
"[NH3+][C@@H]1CC[C@H](Oc2ccc3c(c2)CCC(=O)N3)C1
",1.1131,0.832634944844,3.777285979864111
"Cc1cc(F)ccc1S(=O)(=O)N[C@H](C)Cc1cccs1
",3.10512,0.910015862728,2.5940753698073
"O=C(/C=C/C1CC1)NCCOc1cccc2ccccc12
",3.301,0.640130962226,2.1146562307726477
"CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1
",2.1834,0.590363666715,2.867428036405938
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(N)=O)C2)cc1Cl
",2.3776200000000003,0.879257500809,2.368267257919188
"O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)c1ccc2c(c1)OCCO2
",2.5163,0.5684896124009999,3.6152632695111393
"Cc1cc(C[NH+]2CCN(CC(=O)N[C@@H](C)c3cccc4ccccc34)CC2)no1
",1.71412,0.67466490592,3.6563526078252
"C[C@]1(CN[C@@H](C[NH3+])c2ccc(F)c(F)c2)CCCO1
",1.4065,0.859246149147,4.01689201609717
"C[C@H]1CN(C(=O)c2ccccc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C[C@H](C)O1
",3.8917,0.484346248065,3.8174835749203884
"C[C@@H]1CCCC[C@@H]1OCc1cnc(NN)s1
",2.524,0.626966168133,3.4420755638230487
"O[C@@H](CC(F)(F)F)c1ccc(Br)c2ccccc12
",4.5881,0.820481379991,2.705531055780975
"COc1c(C)cnc(CNC(=O)c2cc(C#N)cs2)c1C
",2.57022,0.939326465884,2.6257001191059093
"Cc1cc(C(=O)OCCNc2cccnn2)nn1C
",0.78742,0.643001643617,2.5416079178834927
"CC(C)OCC[NH+]1CCC(NC(=O)c2cc(C#N)cs2)CC1
",0.8218799999999999,0.827915138974,3.916619386963432
"Cc1nc2sc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc3c2c2c1COC(C)(C)C2
",4.12242,0.340268673428,2.8321864622230866
"Cc1ccnc(NC(=O)Cc2cc(-c3cc4ccccc4o3)on2)c1
",3.97242,0.589732204744,2.371651236176642
"CC[C@@H](C)[C@H](NC(=O)c1ccncc1F)C(N)=O
",0.8505,0.828188451821,2.8942448556037554
"COc1cccc(N(C)S(=O)(=O)c2cccc(-n3cnnn3)c2)n1
",0.8909999999999999,0.685954080018,2.5433852926778004
"OCCN1CC[NH+](Cc2ccccc2Cl)CC1
",0.0328,0.8173218038500001,3.558150412295816
"CSc1ccc(C(=O)c2c[nH]c3cccc(Cl)c23)cc1
",4.7742,0.533324440795,2.1401400868894136
"C[NH+]1CCN(C(=O)C[NH+](C)[C@H](CO)C(C)(C)C)CC1
",-2.735,0.547067062226,5.701406680828666
"C[C@H]1CCC[C@H](C)N(c2snc(Cl)c2C#N)C1
",3.68308,0.759391241388,3.7704940474589432
"COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OC)cc1
",2.8859,0.713534624392,3.039940867076908
"Cc1ccc(C2=C[C@H](C(=O)N/N=C/c3ccccc3O)N=N2)cc1
",3.02622,0.662568101372,3.275841560528105
"COC(=O)C(C)(C)CSc1ccc([N+](=O)[O-])cc1
",2.8861,0.35275873118900003,2.3256144644534515
"C=CCn1c(=O)/c(=C\c2c(C)cc(C)cc2C)s/c1=C(\C#N)C(=O)C(C)C
",2.7492400000000004,0.7455049852500001,3.021345192607251
"CCc1nc(CC)n(CC[C@H]2CCC[C@H]2[NH3+])n1
",1.2036,0.846582615873,4.140831588375473
"CCc1nn(C)cc1C[NH2+][C@H](C)c1cccc(S(=O)(=O)N(C)C)c1
",1.0574,0.8216079045579999,3.7409678275720992
"NS(=O)(=O)c1ccc(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
",2.9156,0.577196819819,2.139584874079045
"Cc1cc(OC(=O)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
",3.32902,0.417228400509,2.4090016703400465
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(F)ccc2OC)C1=O
",2.8743,0.621836509634,2.652384109680458
"COc1ccc(OC)c(NC(=O)[C@H]2CCC[NH2+]C2)c1
",0.6157,0.8539525140340001,3.374218681110543
"CC(C)C[C@@H](C[NH+](C)C)Nc1nc2ccc(F)cn2n1
",0.8395,0.837161533559,4.125087397779328
"CCCCc1noc([C@H]2CCCCC2=O)n1
",2.6389,0.782752505678,2.939117098107156
"CC1(C)OC(=O)C(/C=N/[C@@H](CCC(N)=O)C(=O)[O-])C(=O)O1
",-2.1065,0.35567249866800005,4.04759368435852
"CCC(=O)NCCN1CCN(C(=O)c2cn(C)nc2OC)CC1
",-0.2873,0.8053528932870001,2.2912404941276794
"Cc1ccnc([C@@H]2CCN(c3cnccn3)C2)n1
",1.56892,0.8056943046770001,2.9540540556921155
"N#CC(C(=O)COC(=O)C1=c2ccccc2=[NH+]C(=O)C1)=C1Nc2ccccc2N1
",-1.14712,0.362475469921,3.5933900373692325
"Cc1cc(C(=O)NC2CCCC2)ccc1NCC(=O)NC(=O)Nc1ccccc1
",3.42762,0.590712270831,2.0075299817621883
"O=C(NCc1cccc([N+](=O)[O-])c1)N[C@@H](CN1CCCC1=O)c1ccccc1
",2.7577,0.5642308786860001,2.6438898463512537
"COC[C@@H]1CCC[NH+](CC(=O)N(C)Cc2ccc(OC)cc2)C1
",0.5949,0.814584742051,3.950415829804608
"Cc1cc([C@@]2(C)NC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c(C)o1
",4.17044,0.796331212843,2.9117472358561223
"O=C1c2ccccc2N[C@@H](c2ccc(OCc3cn4ccccc4n3)cc2)N1C[C@H]1CCCO1
",4.6588,0.438712145242,3.3173969652945674
"CCOC(=O)C1CCN(C(=O)Cn2cnc3nc(N4CC[NH+](CC)CC4)sc3c2=O)CC1
",-0.6205,0.593937561601,3.52494787933592
"CNC(=O)c1cccc2c1N[C@H](c1c[nH]c3ccccc13)[C@@H]1CC=C[C@H]21
",4.354,0.580382134008,3.480124295269989
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cn(Cc2ccccc2)nn1
",3.38124,0.571212140275,2.132000707055825
"O=C(NCC1CCCCC1)c1cccc(NC(=O)c2scc3c2OCO3)c1
",4.0392,0.783669595434,2.37382021695
"O[C@H]1C[NH+](Cc2cccc3c2sc2ccccc23)C[C@@H]1N1CCOCC1
",1.5147,0.7420435785539999,4.289876190742937
"CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
",1.9031,0.8154766525630001,2.854630990173142
"O=[N+]([O-])c1ccc(C[NH2+]Cc2ccc(Cl)o2)cc1
",2.1048,0.668628770253,3.3215647472588827
"O=C(CC(=O)c1ccccc1)Nc1cccc(C(=O)[O-])c1
",1.2616,0.6681605610760001,2.146001899441295
"Fc1ccccc1[C@@H](NCc1ccc[nH+]c1N1CCOCC1)C1CCCC1
",3.4975,0.8269032256829999,3.643373071218919
"O=C(NCCSc1ccc(Cl)cc1)NCc1nc(-c2ccccc2)cs1
",5.055,0.410690122089,2.1311762505972642
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)Cc1c(F)cccc1F)C2
",1.2217,0.8752369818539999,5.169954430519437
"Cn1nnnc1SCC(=O)N1CCC[C@@](C)(c2ccccc2)C1
",1.8825,0.805629891859,2.9057421445924927
"Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCN1CCOCC1
",0.51372,0.614717199792,2.2125203307050434
"C[NH2+][C@@H]1c2cc(OC)ccc2CC[C@H]1n1c[nH+]c(C)c1C
",1.34944,0.919713562525,4.777535110017934
"CC(C)n1cnnc1SCc1ccc(Br)s1
",3.9753,0.771410418874,2.6639577061175626
"Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N1[C@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2
",1.4996,0.713786232234,4.2443150340530025
"C[C@H](Oc1ccc(Cl)cc1)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
",2.0947,0.801254925916,2.8406664034829863
"O=C(N[C@H]1CC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1
",1.9349,0.8987382387289999,2.628367308179426
"Cc1ccc(-n2c3c(c(=O)[nH]c2=O)CN(C2CCCCC2)CN3)cc1
",2.35192,0.881235076087,2.608097390022797
"O=C(c1ccc(F)cc1O)N(Cc1ccccc1O)C[C@@H]1CCCO1
",3.0583,0.863594468562,2.6821196375402043
"CCOc1ccc(NC(=O)NCCOc2cc(C)cc(C)c2)cc1
",3.90264,0.732869010679,1.8253828039900168
"CCCN/C(C)=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1
",3.6193,0.469309445275,2.347847216898749
"CS(=O)(=O)N1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1
",-1.5225,0.732985717691,2.3490025879559884
"COCCN(CCC#N)C(=O)Nc1ccc(C)c(Br)c1
",3.1515,0.853211162852,2.2841745366501764
"CC(C)N(CCO)C(=O)CN1CCN(c2ccc(Cl)cc2)C1=O
",1.8113,0.865340117262,2.3391397729738337
"COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(C)cc4)C3=O)n2)cc1
",3.02082,0.663283898121,2.653887129401184
"CNc1nc(Nc2cccc([N+](=O)[O-])c2)[nH+]c2ccccc12
",2.7424,0.5670066842729999,3.219002478065878
"COc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cc1
",3.0772,0.469963270998,3.6924858797344826
"CCOC(=O)c1nc(CC)oc1NC(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F
",3.4341,0.777888651441,3.4022050729216544
"Cn1nc(C2CC2)cc1C(=O)N1CCN(CCS(C)(=O)=O)CC1
",0.0999,0.780257079382,2.461502410336472
"O=C(COc1ccccc1)N1CCN(C2CCCCC2)CC1
",2.5423,0.855130648593,1.8252450139914893
"O=C(NCc1ccccc1)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
",4.3968,0.509264092933,1.82355296600686
"O=C(Nc1ccccc1)N(Cc1ccco1)Cc1c(Cl)cccc1Cl
",5.8207,0.600811860796,2.045799313099719
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCN2C(=O)COc3ccccc32)C1
",-0.0161,0.8200074369689999,3.8528475277195064
"C/C(=N\O)c1ccc([N+](=O)[O-])cc1
",1.793,0.328315785919,1.9768151346242109
"Cc1nc(C)c(CC(=O)O[C@@H](C#N)C(C)C)c(=O)[nH]1
",1.02062,0.8294176651909999,3.537372937520799
"C=CCNc1ccccc1C(=O)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
",3.3145,0.661392108578,2.6739631002182183
"CC(C)[C@@H](CO)NC(=O)/C=C/c1ccc2c(c1)OCO2
",1.5616,0.80884958768,2.772493042134972
"COc1ccc(-c2ccccc2C(N)=O)c2ccc(C)nc12
",3.31772,0.7906771541750001,1.9676213720750957
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
",1.6929,0.7093098565449999,2.544521021921481
"CC(C)NC(=O)N1CCn2cccc2[C@H]1C(C)C
",2.6188,0.856600274849,3.094927288120064
"CCn1cc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)cn1
",4.0012,0.822587068756,2.8702837869972893
"COc1cccc(-c2cncc([C@H]3CCC[NH+](CC(=O)N4CCCCC4)C3)n2)c1
",1.927,0.845410538668,4.006890369232614
"C[C@H](CNC(=O)C(=O)Nc1ccccc1OC(C)(C)C)c1ccsc1
",3.7838,0.7735930995810001,2.805121531176269
"CCN(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc(C)cc1C
",3.72684,0.81890796837,1.9878117712936982
"COC(=O)[C@H](NS(=O)(=O)c1cnn(C(C)C)c1)c1ccc(C)cc1
",1.96502,0.808059677809,2.8562646323058267
"CN[C@]1(C#N)CCC[C@H](N2CCS(=O)(=O)CC2)C1
",0.14118,0.7934003846529999,3.8901211632960617
"C=C(C)c1cccc(C(C)(C)NC(=O)N/N=C/c2ccc(N(C)C)cc2)c1
",4.3541,0.566325148427,2.554723674935735
"Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(C)C)c(C)c1
",4.80014,0.687432857378,2.4950479449984027
"COc1ccc([C@H](C)[NH2+][C@H](C)c2nc(C(C)(C)C)no2)cc1OC
",2.7699,0.8740679164149999,3.8364281507616216
"COc1cc(Br)cc(C)c1NCc1ccc(C2CC2)cc1
",5.25562,0.7689757675100001,2.052014676494752
"[NH3+][C@@H]1CCC[C@H](Nc2ccc(Cl)c3ncccc23)C1
",2.8532,0.8796763804209999,3.5776752962132807
"C=C(C)[C@H](NC)[C@@](C)(CC)[NH+]1CCCC1
",0.9979,0.6578150043959999,5.411527933031143
"O=C(NCC1(c2cccc(F)c2)CCOCC1)[C@]12CNC[C@H]1C[NH2+]C2
",-0.2271,0.727977877298,4.337990044081423
"Cc1c(I)cccc1[C@H]([NH3+])C(=O)[O-]
",-0.36748,0.783209258529,4.271358205543569
"COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC[C@@H]1c1ccccc1
",3.766,0.8684374393979999,2.4408802473322795
"C[NH2+]C[C@H](CCOC)c1ccc(C)cc1
",1.30832,0.757601803506,3.4787801457672307
"O=C(C[C@H](O)c1ccccc1)N(Cc1ccccc1O)C[C@H]1CCCO1
",3.0235,0.7922272030509999,2.945629380613962
"CCc1cccc(C)c1NC(=O)C[NH+](CC)Cc1cccc(F)c1
",2.74002,0.800381371607,3.4663645775500185
"Cc1ccccc1C(=O)NC1CCN(C(=O)[C@@H]2CCO[C@@H]2C)CC1
",2.14082,0.926958028985,2.9927142698009543
"Cc1cccc(C(C)C)c1NC(=O)COc1ccc(F)c2c1C(=O)C[C@@H]2C
",4.9649199999999984,0.7757024011399999,2.815235685564033
"CCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
",3.4095,0.669364565067,1.570983652534295
"CC(C)OCCCNC(=O)N1CCC[NH+](CC2CCCCC2)CC1
",1.682,0.6984875254530001,3.8693960755782735
"CC[C@@H](Oc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
",2.8891,0.883562539455,2.396772120586649
"CC(=O)Nc1ccc(C)c(NC(=O)N(C2CC2)[C@@H](C)C2CC2)c1
",3.74822,0.843833152025,2.7065669133721
"O=C([O-])c1nccnc1C(=O)Nc1ccc2c(c1)OCO2
",-0.1789,0.859047377479,2.574906697355246
"CN[C@@]1(C#N)CCC[C@H]1CC[NH+](C)C[C@@H]1CCCO1
",0.35208,0.745700274383,5.316299718759005
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc2nnc(C)n2c1
",1.27222,0.770955145952,2.726417648995758
"CN(C)C(=O)c1ccc([C@H]2CCCN2C(=O)c2cn[nH]c2-n2cnnn2)s1
",1.126,0.7283099978049999,3.4405607010890487
"C[C@@H]1SCCC[C@@]12C[NH+]=C(N)N2c1ccc(F)cc1
",0.6953,0.809482580906,4.8613275979018695
"C[C@H]([NH2+]CCC1CCC1)c1occc1Br
",2.8567,0.871460833661,4.236837288624375
"C[C@H]1CCN(Cc2cc(=O)n3ccsc3[nH+]2)C[C@@H]1O
",0.3778,0.883931028969,4.540770680828665
"CCc1ccc([C@@H](C)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc1
",2.5635,0.880527593732,2.673000061728409
"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(c1)OCCO2
",3.5225,0.84122930855,2.076533145754897
"Cc1cccc(NC(=O)N2CCC[C@H](C(=O)OCCc3cccs3)C2)c1
",4.08632,0.77458914463,2.5948353296137903
"CC(C)[C@@](C)(O)CNC(=O)c1coc(-c2ccccc2)n1
",2.4784,0.8852229210770001,2.870009290821024
"Cc1cc(C(=O)Nc2ccc(Cl)c(Br)c2)n(C)n1
",3.39672,0.9000313697910001,2.1377435264628737
"O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)Nc1ccccn1
",1.3578,0.654947353315,4.380508326562099
"CC[NH+](C[C@@H]1CC=CCC1)C[C@@H](C)C(=O)OC
",1.0566,0.5632425034,4.7928622490475234
"C[C@H](CNC(=O)Cn1c(=O)oc2ccccc21)Oc1ccc(Cl)cc1
",2.8316,0.7281624560100001,2.5576212626756334
"CCOc1ccc(C2=CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1
",3.3199400000000003,0.901669572816,2.402802724447854
"CC1CCC(C#N)([C@]2(O)CCc3ccccc32)CC1
",3.54048,0.8141367433750001,3.4497673990592608
"O=C(C[C@H](O)c1ccccc1)NCCc1ccc2ccccc2c1
",3.6222,0.710101766538,2.2761116990852006
"O=C(NCc1ccc(C(=O)N2CCCC2)cc1)C1CCCCC1
",3.1191,0.915972940131,1.735520944041573
"CCc1cc(N2C[C@@H](C)S[C@H](C)C2)nc(-c2ccccn2)n1
",3.4312,0.850027793157,3.3910187208645315
"C[C@@H](NC(=O)CCCc1ccccc1)c1ccc(N2CCCC2=O)cc1
",4.0135,0.790801675622,2.330599021921479
"Cc1ccc2ncc(C#N)c(N)c2c1
",1.9971,0.6824551457189999,2.3368296981181733
"O=C(CC1(O)CCCCC1)Nc1cccc(NC(=O)Nc2ccccc2)c1
",4.3544,0.606375685848,2.0797076186427543
"C=CCN1C(=O)CS/C1=N/c1cccc(O)c1
",2.1411,0.836731026091,2.731609851071326
"CCNC(=O)NC(=O)[C@H](C)N1CCNC(=O)C1
",-1.3476,0.603129440602,2.8021462413886784
"CCc1cccc(C)c1NC(=O)N1CCN(CC(=O)N[C@@H](C)CC)CC1
",2.62162,0.8170468751450001,2.5184998680753274
"CC[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC
",1.6802,0.639093791617,2.539572014443875
"CCCc1ccc(-c2cc(NC(=O)[C@H]3CCO[C@H]3C)n(CCO)n2)cc1
",2.8584,0.7928957741079999,3.3048063203229017
"O=[N+]([O-])c1ccc(CCSc2nnnn2-c2ccc(O)cc2)cc1
",2.6109,0.41504419941,2.189185981247544
"CC(C)(C)OC(=O)N1CC[C@@H]2CO[C@@H](CC(=O)[O-])[C@@H]2C1
",0.3984,0.748946192021,4.043316809025026
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1cc(-n2cccn2)ccn1
",2.148,0.550112869151,2.2615570054074112
"Cc1cccc(Cn2nc(C)c(NC(=O)c3cccc(C)c3)c2C)c1
",4.4173800000000005,0.735296574457,1.9095160713414785
"Cc1cc([C@H]2CCCN2C(=O)CCc2c(C)c3c(=O)[nH]n(C)c3[nH]c2=O)on1
",1.45604,0.712074648196,3.5875544025642685
"CN(Cc1ccccc1O)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1
",4.0727,0.523045122657,2.186144591850896
"CS[C@H](C)C(=O)Nc1ccccc1C[NH+]1CCCC1
",1.5553,0.865257753168,4.021631501623364
"Cc1c(CCC(=O)N(C)[C@H](C)Cc2ccc(O)cc2)cnn1C
",2.4563200000000003,0.8901667284710001,2.824368118618468
"CC(=O)Nc1ccccc1NC(=O)C[NH+](C)CC[C@H]1CCCCO1
",1.0574,0.7075479102760001,3.7506975277195065
"Cc1cc(C(=O)N2CCN(C(=O)NCc3cccc(Cl)c3)CC2)on1
",2.30402,0.909735856113,2.1455474441939764
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccccc2Br)C1
",1.2445,0.8753883272,3.8370903940652936
"COc1ccc([C@@H]2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)c(OC)c1
",4.2317,0.706534626725,3.094713574245784
"O=C(CNC(=O)c1ccc(Br)o1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1
",-0.8775,0.567261739413,4.452994219391623
"O=C(N/N=C/c1cccc(O)c1)c1cc(Cl)ccc1O
",2.5151,0.599069419396,2.0282306305562745
"c1coc(-c2nc3c(c(N4CCSCC4)n2)CC[NH2+]CC3)c1
",0.9518,0.906706236968,3.631131049494449
"O=C(Cc1nnn(-c2ccccc2)n1)c1ccccc1
",2.0877,0.679703870844,2.1115614277252046
"CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1
",1.2855,0.720067188768,1.9625770387610988
"COc1ccc2c(CC(=O)N3C[C@@H](C)OCC3(C)C)coc2c1
",3.0098,0.863799706456,3.1330459688931924
"C[C@H]1CC[C@@H](C[NH3+])CN1c1ccc(C(N)=O)nn1
",-0.5777,0.7803019269149999,3.9668482402191394
"C=C(C)C[C@H](O)c1ccc2ncccc2c1
",3.2344,0.78138566486,2.6942084693446127
"O=C(Cc1ccc(F)cc1F)OCc1nc2ccccc2[nH]1
",3.127,0.7433953033319999,2.089169511032912
"CC(/C=C/c1ccc(Cl)cc1)=N\NC(N)=O
",2.3974,0.6154639764109999,2.2645802935301496
"COCCN(C)C(=O)c1cccc(COc2cccc(F)c2)c1
",3.1231,0.7770750789499999,1.8899253351040104
"Cc1ccc(CCN2CCN(C(=O)c3ccncc3)CC2)cc1
",2.39052,0.87032943653,1.799711299954314
"COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1C
",3.4545,0.873367237199,3.0877873387702097
"CCOc1c(F)cccc1C(=O)Nc1cccc(OCc2cccnc2)c1
",4.4507,0.642071294695,2.0031170860983742
"COc1cccc(CNCC(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
",3.9991,0.6381673430520001,2.1069871006991594
"O=c1[nH]c2ccccc2c(=O)n1CCSCCCO
",0.8054,0.780175628619,2.279246379421954
"Cc1ccc(C)c(C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1
",1.92444,0.351223170025,3.247732422451687
"CCCCC[NH+](C)[C@@H]1CCCC[C@@H]1[NH3+]
",0.2444,0.610710052279,5.371197970134405
"Cc1cc(Cl)ccc1NC(=O)c1ccc(Br)s1
",4.72472,0.80999028982,1.8585052070451396
"CCC[NH2+][C@H]1CCC[C@@H]1CCSc1ncccc1Cl
",3.3593,0.7676822275,4.303009841667826
"Cc1ccc([C@H](O)CC[NH+]2C[C@H](C)S[C@H](C)C2)cc1F
",1.96632,0.893002577292,4.8253780391573935
"COc1ccc(S(=O)(=O)NCc2nnnn2-c2cccc(F)c2)cc1OC
",1.2971,0.6517240846769999,2.206456123781342
"Cc1ccc(-c2c[nH]c(=O)cc2C(=O)[O-])cc1Cl
",1.36722,0.897839465642,2.7055262580170325
"O=c1cn[nH]c(N/N=C/c2ccc(O)cc2)n1
",0.3165,0.532911288743,2.532650569281687
"C[C@@H](Cn1cccn1)OC(=O)[C@H]1CSCN1C(=O)C1CCC1
",1.5164,0.776098227366,3.503685044863113
"CC[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3C(C)=O)cn2)CC1
",0.939,0.7570437821520001,3.11913735044941
"Cc1ccsc1CNC(=O)CSCc1nc(C(C)(C)C)no1
",3.28662,0.8595944715680001,2.6368822474767946
"CSc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-]
",1.6793,0.681890965602,3.441571598629652
"O=[N+]([O-])c1cc(C[NH2+]CC2(CO)CC2)ccc1Br
",1.1932,0.618579131104,3.613949805897724
"CN1C(=O)C(=Cc2cc(Br)ccc2OCC#N)C(=O)N(C)C1=S
",1.95018,0.447778610375,2.706594611683512
"C[C@H]1OCC[C@@H]1C(=O)N1CCC[C@@H]1C[C@H](O)c1ccc(F)cc1
",2.6652,0.923841758287,3.656431494953884
"CCn1cc(/C([O-])=N/c2nnc(CC(C)C)s2)c(=O)c2cc(F)ccc21
",2.6491,0.5065867743370001,3.106973720232892
"O=C(NC[C@@H](O)c1cccc2ccccc12)c1cccs1
",3.3647,0.7607585572660001,2.3580359725621207
"CC[C@@](C)(C(=O)c1cc(F)ccc1F)[NH+](C)C
",1.4607,0.801029332889,3.8303245478648105
"COc1cccc(C2(NC(=O)c3cc(C(C)(C)C)n[nH]3)CCCC2)c1
",3.9151,0.856226778512,2.6576039834293894
"CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccsc2)C1=O
",2.9523,0.770240561133,2.8590481096804576
"Cc1ccc(NC(=O)c2cc3ccccc3oc2=[NH2+])c(C)c1
",1.96174,0.7623653357719999,2.4260273274100825
"C[C@@H](NC(=O)CNc1ccccc1F)c1ccco1
",2.708,0.8667067604979999,2.3991186811105423
"COc1ccc(C2(CNC(=O)c3ccc(C)c(NC(C)=O)c3)CCOCC2)cc1
",3.44022,0.767816361567,2.2218726138289178
"Cc1ccccc1N1C(=O)C[C@@H](Nc2ccc(N(C)C)cc2)C1=O
",2.8050200000000003,0.873632603708,2.5200026946567924
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccoc1C
",2.20724,0.912166874154,2.787416447147644
"COc1cccc(NC(=O)C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)c1
",2.2,0.694224404988,2.7167764340047817
"CC[C@@H](C)C[NH2+]CC/N=C(\O)c1ncccc1O
",0.7013,0.386011381271,4.265593881526657
"CC(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
",4.0978,0.652390566508,3.700373816413833
"CCc1nn(C)cc1NCc1ccc(Cl)o1
",2.841,0.886019180433,2.8018838599637164
"CCn1c(SC[C@@H](O)c2cccc(Cl)c2)nnc1-c1ccco1
",4.0371,0.655743398473,2.7821526341029816
"c1ccc(-c2cc(C[NH2+][C@H]3C[C@H]4CC[C@@H]3C4)no2)cc1
",2.5936,0.924303659163,4.787139828380457
"COC[C@H]1CCCN(C(=O)c2ccc([O-])nn2)C1
",0.0488,0.778040086224,3.324239763879598
"CC1=NN(Cc2cccc(C)c2)[C@H](NC(=O)c2ncn[nH]2)C1
",1.45082,0.903229281825,3.4520528017324894
"O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)c(Cl)c1
",3.589,0.6728288941760001,2.0327374665860147
"COc1cc2c(cc1C[NH2+]C[C@H]1CCc3nncn3C1)O[C@@H](C)C2
",0.9361,0.8995140168179999,4.399605090744716
"CCc1ccsc1[C@@H]([NH3+])c1c(OC)cc(OC)cc1OC
",2.6676,0.888916820511,3.4005199009005995
"COc1ccc([C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1OC
",2.9232,0.62893342173,2.978196719883304
"Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c(F)c1
",1.68392,0.715498999314,2.983857929278047
"COc1cccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2[N+](=O)[O-])c1
",3.2129,0.607331502659,3.116287174524325
"N#CCc1ccc(OCc2ccccc2NC(=O)N[C@@H]2CCCc3ccccc32)cc1
",5.53078,0.544654212885,2.655955210700961
"CCO[C@H](C)c1nc(CN(C)C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cs1
",1.8642,0.570019075674,3.9272335679389037
"CSc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)Nc2nccs2)cn1
",3.0432,0.729537680529,2.833409353669424
"O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)c1ncccc1C(F)(F)F
",1.43,0.8908018818760001,4.381423167082715
"Cc1nc2cc(-c3ccccc3)nn2c(C)c1CC(=O)NCCN1CCOCC1
",2.0040400000000003,0.697163812715,2.3356797566860603
"CC(C)(O)CCc1cccc(C(=O)N[C@@H]2CCc3[nH]ncc3C2)c1
",2.4005,0.789172307145,3.0135953771718214
"O=C1[NH+]=CC=C/C1=C1\C=C([O-])NC([C@@H]2CCN(C(=O)c3ccccn3)C2)=N1
",-1.751,0.642678639684,4.432389979502942
"CCOc1ccc([C@@H](C)NC(=O)C2C[C@H](C)O[C@H](C)C2)cc1
",3.4661,0.8863250643289999,3.188755216910525
"O=C(Nc1ccc(CC(=O)N2CCCCC2)cc1)c1cc2cccnn2n1
",2.5366,0.77114497189,2.440187110815625
"COC(=O)c1cc(COc2ccc3c(oc(=O)c4cc(OC)ccc43)c2C)c(C)o1
",4.53024,0.260338600712,2.503026779990938
"CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCCc2cc(Cl)ccc21
",2.8234,0.812885341189,2.826571006941524
"NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
",1.5686,0.562798589727,4.122538812147499
"CCOC[C@H]1CCCN(C(=O)C(=O)Nc2ccc(N(C)C(C)C)c(F)c2)C1
",2.8839,0.7662133097849999,2.9809722760006228
"CCN(C(=O)CSc1nc(=O)c2c(C)cc(C)nc2n1C1CC1)c1ccccc1
",3.88844,0.442312431856,2.55693842579473
"N#C/C(=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccn1
",5.0575800000000015,0.447482399045,2.2517693611594183
"Cc1cc(CC(=O)Nc2cc(Br)c[nH]c2=O)no1
",1.61502,0.908981561941,2.4641206567611458
"CCCOc1ccc(Cn2ccc(C)cc2=O)cc1
",2.99382,0.8157708522179999,1.8557745845501576
"Cc1ccc(-c2noc(CN3CCCC4(C3)OCCO4)n2)cc1
",2.3839200000000003,0.866974408299,2.9449188619927402
"CCNC(=O)NNC(=O)[C@@H](Cc1ccccc1)n1cnnn1
",-0.1928,0.683979798247,2.867507746787433
"CC[C@@H]1CCCCN1C(=O)NCCC(=O)Nc1cccc(Cl)c1C
",3.95112,0.814459859576,2.501074795690089
"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)N2CC[C@@H](C)[C@@H](O)C2)C1
",3.0393,0.827459983935,3.377592121687893
"CC[C@H](C)NC(=O)Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O
",2.6196,0.7526105202600001,2.776283318085012
"CCNS(=O)(=O)[C@H]1CCN(C(=O)Nc2cccc(Cl)c2Cl)C1
",2.5389,0.8581906227399999,2.9203410434907315
"COc1ccc(NC(=O)C2CC[NH+](Cc3csc4c3CCCC4)CC2)cc1OC
",3.0777,0.753226895277,3.3148978885541935
"C[C@@H](c1ccc(F)cc1F)N1CCN(C(=O)[C@H]2CCC(=O)N2)CC1
",1.4486,0.917441410311,3.097052819135728
"Cc1nn(Cc2ccccc2)c(C)c1C[NH+]1CCC[C@H](n2cccn2)C1
",2.16474,0.7685646563390001,4.08814090288117
"c1cncc(COc2ccccc2C[NH+]2CCCC[C@H]2c2cn[nH]c2)c1
",2.6938,0.716253641812,4.124896788897987
"CSC[C@H](CCO)NC(=O)N[C@H]1c2cccc(F)c2CC[C@@H]1C
",2.8623,0.7405538944110001,3.801192549427936
"CC(=O)c1cccc(NC(=O)c2ccc(C3SCCCS3)cc2)c1
",5.0102,0.7489453895229999,2.1751572187057366
"N#Cc1cnn(CCN2CCO[C@H](CNc3cccn[nH+]3)C2)c1
",-0.22322,0.818402114729,4.148180174209935
"CCC(CC)(CS)COc1c(C)nn(C)c1C
",3.15194,0.780710063477,3.073131197225172
"O[C@@H]1CCCCC[C@H]1[C@@H]1CCCCC[NH2+]1
",1.4336,0.6404659341350001,4.4689322676356396
"Cc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1Cl
",4.8551400000000005,0.315684588134,2.3867689102281044
"c1ccc(-c2noc(CO[C@@H]3CCC[NH2+]C3)n2)cc1
",0.979,0.902411913912,3.6273455367110823
"O=C(NCc1cccnc1)c1cccc2c1CCN2C(=O)C1CC1
",2.3107,0.941214496614,2.166307720377977
"Nc1cccnc1SCc1cc(=O)c(O)co1
",1.6149,0.8113680433399999,2.676360812609788
"Cn1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)n1
",0.8947,0.8250874822490001,2.635022075966912
"Cc1nc(C(C)(C)C)sc1[C@H](C)N[C@@H](C)C(=O)OC(C)(C)C
",4.12982,0.813073142294,3.383278061523872
"Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3Cl)nnc1n2C
",0.9284,0.570243738949,2.7079275133584493
"O=C(Nc1ccc(F)cc1)c1cccc2ccccc12
",4.2312,0.708130549291,1.4352590314657083
"Cc1ccc(C)c(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
",3.33944,0.555275718188,2.096018940013112
"CCCNC(=O)Nc1ccc(CC(=O)N[C@@H](C)c2c(C)noc2C)cc1
",3.24284,0.696461064043,2.689096021921481
"Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@H]1N2
",0.7911199999999999,0.647602591991,4.769911353665889
"C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1
",2.5736,0.895516000326,2.9776734050817986
"COc1ccc([C@H](NC(=O)[C@H](C)O[C@@H]2CCC[C@@H](C)C2)C2CCOCC2)cc1
",4.2629,0.7261129822969999,3.535078512204844
"CC[C@@H](C)N(C)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br
",1.2316,0.810766798074,3.2406245419164033
"C=CCC[C@@H](C)[NH+](C)C[C@@H]1CCC[C@@H]1O
",1.0168,0.640115476921,5.010574513175365
"O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2)c1ccccc1C(=O)c1ccccc1
",4.9471,0.542327022753,2.66887856893678
"Cc1cccc(NC(=O)CNC(=O)c2cc3sccc3n2C)c1
",2.91672,0.7671055221899999,2.1389707788909935
"c1ccc(Cn2cc(CNc3ccc4cc[nH]c4n3)cn2)cc1
",3.4198,0.581602207071,2.3277845890273454
"CC[C@@H](CSC)N(C)C(=O)c1c(C)c2ccccc2oc1=O
",3.31502,0.7793365316850001,3.1107395050291933
"CCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1
",3.5578,0.8163785164399999,2.218948682204987
"CCCNC(=O)[C@H]1CCCN(c2cc(C)ccc2[N+](=O)[O-])C1
",2.64582,0.667682309803,2.5141310939320936
"NC(=O)C(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1
",-0.7981,0.6984261664329999,2.7560303050775765
"CCOC1CCN(C(=O)Cc2c(CC)noc2CC)CC1
",2.3694,0.808600330466,2.6802616126094847
"CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)C(=O)N(c2ccc(Cl)cc2)C1=S
",4.3803,0.370810800928,2.514726654724731
"O=C1CC[C@H]2C[NH+](Cc3ccc(F)c(F)c3)CC[C@H]2N1Cc1ccc(C(F)(F)F)cc1
",3.5796,0.706462924542,4.209917272496817
"Cc1nc2n(n1)CCC[C@@H]2NC(=O)N1CCCC[C@@H]1CCc1ccccc1
",3.61832,0.874667690055,3.2876589941762493
"O=C(NCCCOc1ccc2c(c1)OCO2)c1cnn2c1SCC2
",1.9164,0.8097178683319999,2.7284616230582746
"CC[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(C(C)=O)cc1
",4.1941,0.46121671526,2.5182348609568996
"O=C(Nc1cccc(Br)c1)C1CCN(C(=O)[C@@H]2C=C(c3ccccn3)N=N2)CC1
",3.8967,0.7356242047630001,3.2287751352977265
"Cc1c(CN2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)[nH]c2ccc(F)cc12
",3.31902,0.5534721327800001,2.80755997646628
"NC(=O)c1ccc(N2CCN(Cc3cccc4c3OCO4)CC2)cc1
",1.8364,0.926660504579,2.084889803089183
"C[NH+](C)[C@H]1CN(C(=O)c2ccc(CCC(C)(C)O)cc2)C[C@@H]1O
",-0.2801,0.7230261390639999,3.881184339062101
"CCc1nc2ccccc2n1C1CCN(C(=O)NCCNC(C)=O)CC1
",2.0813,0.807749001391,2.293777514411685
"C[NH+](C)CCN(Cc1cccnc1)C(=O)Cc1ccc2c(c1)CCC2
",1.2861,0.835446519303,2.998089697715104
"COc1ccc(O[C@H](C)C(=O)NCc2ccccc2Cl)cc1
",3.4323,0.8686310092589999,2.0955165025478024
"CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3nccnc3c2)c1C
",3.01314,0.5349045978410001,2.3347005115922173
"CCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)[C@H]1CCCC[C@H]1C
",2.9347,0.917802300648,3.395673025794741
"CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1
",0.2978,0.754296991039,1.9891748158243383
"CCN1CC(=O)Nc2cc(C(=O)NC[C@@H]3CCC[C@@H]3O)ccc21
",1.3558,0.7914566356910001,3.1998435221123023
"Cc1cscc1C(=O)OCc1nc(Cc2ccc(F)cc2)no1
",3.52642,0.653339968878,2.4838523603864218
"C[C@H]([NH3+])c1nc(C(=O)NCC2(C)COC2)cs1
",0.2123,0.8281718949169999,3.823546910284998
"Cc1ccc(OCCN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1
",2.24452,0.750115175025,2.5786664597378675
"Cc1ccc(-c2cc(CO/N=C(/N)c3cccc(Cl)c3)on2)cc1
",4.14052,0.413246394135,2.3087465163646
"CNC(=O)NC(=O)CNc1cc(Br)ccc1C
",1.62502,0.801129317948,2.046342501572997
"CC1CCN(C(=O)c2cccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)c2)CC1
",4.9830000000000005,0.636926310049,2.108481163351952
"NC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
",1.4489,0.663513541166,2.03129036364286
"CCCC(=O)N[C@H]1CCC[NH+](CCCc2nnc(C)o2)C1
",0.27422,0.7754197089749999,4.43600228081324
"O=C(C[NH+](Cc1ccco1)Cc1cccs1)N1CC=C(c2ccccc2)CC1
",3.2421,0.658546217614,3.7280911531167753
"CCOC(=O)COCCN1CCN(C(C)=O)CC1
",-0.2698,0.501364406864,2.011016349068837
"Cc1cc2n(C[C@@H](O)COCc3ccccc3Cl)c(=O)c3ccccc3n2n1
",3.18872,0.534258116148,2.920323115582022
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)c1cccc(C)c1C
",2.76504,0.8656217510269999,2.7202605832005085
"COc1ccccc1COC1CC[NH+](CC(=O)Nc2cc(C)no2)CC1
",1.19422,0.785195053672,3.4792381048482763
"O=C(N[C@@H]1CCCc2ccc(F)cc21)N1CCC[C@@H]1c1ccc[nH]1
",4.0779,0.825994997664,3.266194541294165
"CCN(Cc1ccccn1)C(=O)c1cnc(-c2cnn(C)c2)s1
",2.6009,0.72042924398,2.5545159967500592
"O=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1C1CC1
",3.8639,0.339610106007,2.664741844598149
"COc1cc(C)c(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)cc1OC
",3.2851,0.8864493362379999,2.686085981304148
"O=C1/C(=C/c2ccccc2O)N=C(c2ccccc2)N1c1nccs1
",3.6832,0.7150049947939999,2.4585766313294344
"C[C@@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc(N2CCC(O)CC2)cc1
",1.0391,0.8328439303399999,4.239800621345777
"CS(=O)(=O)N1CC[C@@H](C[NH2+]Cc2cc(F)ccc2Br)C1
",0.9331,0.855780571675,3.7643623628142926
"Cc1ccc(C)c([C@H](C)NC(=O)c2sccc2C)c1
",4.16436,0.8586770231280001,2.453690180124349
"COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(C)cc2C)CC(=O)N1C
",3.90214,0.8213509733580001,2.8648544025642693
"COc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(F)c1
",1.734,0.901391980808,1.7901395110329084
"COCC[NH2+]CCc1nnc([C@@H]2CCO[C@@H]2C)s1
",0.1828,0.737771767275,4.765797518325648
"CCOC(=O)[C@@H]([NH3+])Cc1cnn(C)c1C
",-0.55538,0.7079735122859999,3.697327343569429
"Cc1ncsc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
",3.35652,0.783102774627,2.241866328674289
"COC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)C[NH+]1CCN(c2ccccc2)CC1
",-3.12008,0.47427841723,4.579347228881163
"CC(C)(C)C(=O)NCC(=O)Nc1cc(Cl)ccc1C(=O)[O-]
",0.8043,0.873026606469,2.485489494558044
"Cc1ccc(-n2ccn3c(SCC(=O)Nc4cccc(F)c4)nnc3c2=O)cc1C
",3.36694,0.488512722507,2.3914731277608148
"Cc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c1
",0.97942,0.7379676361699999,3.1354611925050992
"CN(C)C(=O)CCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1
",3.0044,0.781386804022,2.7355395913769383
"COc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1
",2.5907,0.741111777006,2.6485117990139724
"CCOc1c(Br)cc(Cl)cc1NC(=O)Cc1ccc[nH]1
",4.0105,0.819053933548,2.4578718393474808
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCCC(C)(C)C)C1
",1.3846,0.7726425990829999,4.212816970988372
"C[C@@]1(CO)CCC[C@@H]1NC(=O)Cc1ccccc1C(F)(F)F
",2.9152,0.889698718452,3.3157335560293677
"CNC(=O)c1cccc(CCNC(=O)N2C[C@H]3CCCC[C@H]3C2)c1
",2.4203,0.8910490210200002,2.8538649091871426
"C/C=C/C(=O)NCCc1csc(-n2cccn2)n1
",1.5636,0.839503047793,2.7474914614948727
"C[NH2+]Cc1ccc(CO[C@@H]2CC[C@H](C)[C@@H](C)C2)nc1
",2.1161,0.886907703684,4.202693546901696
"O=c1[nH]c2ccccc2n1CCCOc1ccc(-c2ccccc2)cc1
",4.4657,0.502074980264,1.8510250938592647
"COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
",4.8751,0.367704656264,4.246261817887287
"CCC(=O)N[C@H]1CCCN(C(=O)C2(c3cccs3)CCCCC2)C1
",3.4672,0.886063258559,2.996095072233791
"C[C@H](S[C@H]1[NH+]=c2cccnc2=[NH+]1)C(=O)Nc1ccc2c(c1)OCCO2
",-2.6892,0.582918092221,4.374003321215247
"Cc1ccc(C[NH2+]CCSc2ccccc2)cn1
",2.24572,0.638184578126,3.0636662242502606
"CCN(CC(F)(F)F)[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",-0.4562,0.7788770381,4.566335853967093
"C[C@H](Nc1nc(CC(=O)[O-])cs1)c1ccccc1
",1.6086,0.895452658572,2.9496171394452113
"CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)Nc1ccccc1F
",2.5435,0.873277533778,2.9066757350492374
"N#Cc1cccnc1N1CCN(C(=O)CCSc2ccccc2)CC1
",2.78428,0.7699398716050001,2.18719770614503
"CN(C)c1nc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1
",3.8279,0.319024697574,2.5313817250458825
"C[C@@H](NC(=O)C(=O)NCc1ccsc1)c1ccccc1
",2.2417,0.84976892906,2.410725748901889
"COc1ccc(O[C@@H]2CCO[C@]3(CCOC3)C2)c(CBr)c1
",3.307,0.761601912496,3.9773685547590816
"C#CC(C)(C)OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1
",0.3365,0.709466714207,5.407508106292171
"C=CCN(CC=C)C(=O)c1ccc(NC(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1
",4.1547,0.7382534298360001,3.1317595872540576
"CC(C)c1ocnc1C[S@@](=O)[C@@H](C)c1ccc(F)c(F)c1
",4.0861,0.803809148513,3.919654426562228
"O=C(Cc1csc(-c2cccc(F)c2)n1)NC[C@]1(O)CCSC1
",2.4759,0.867119966979,3.163817669068017
"CC(=O)[C@@H](CCOC(F)(F)F)C(C)C
",2.7741,0.6959399928200001,3.1756051950730337
"Cc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1S(=O)(=O)N1CCCCC1
",4.83782,0.663519262447,2.001442269530328
"COC(=O)c1cc(C)ccc1OCc1noc(C2CC2)n1
",2.62102,0.784826328074,2.184144533078845
"C[C@H]1CC[C@@H](CO)C[NH+]1CC1(CN2CCOCC2)CCCCC1
",0.9448,0.801678314674,4.490862562344123
"C=CCCC(=O)N[C@H](C)[C@H](O)c1c(F)cccc1Cl
",2.9834,0.7817008926279999,3.2166159296974435
"O=C(Cn1c(C2CCCCC2)nc2ccccc21)NCc1ccon1
",3.3884,0.7586163355500001,2.4025749368003435
"CCCN[C@@H](c1cnccn1)[C@](C)(CC)[NH+](C)C
",0.8305,0.766184534766,4.402602469418512
"C[C@@H](SCc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1F
",4.8028,0.546545314124,3.035071614788309
"O=C(NC1CCOCC1)C1(c2cccc(C(F)(F)F)c2)CCOCC1
",3.0488,0.8942207482819999,2.5257101744214983
"C[C@H]1CC[C@@H](C2(C(=O)[O-])CCCCC2)C[C@@H]1C
",2.7591,0.736512197362,3.94398401664163
"CN(C[C@@H]1CCCO1)C(=O)N[C@H](c1ccc(Cl)cc1)c1ccsc1
",4.3113,0.822814972975,3.0852823004914898
"CC(C)(C)n1cc(NC(=O)N2CCC([C@H](O)C(F)(F)F)CC2)cn1
",2.8052,0.8578561838809999,3.2689356345247624
"COc1cc(C)c(CSc2ccccc2N)cc1OC
",3.88672,0.64796858234,1.9796454657211056
"Cc1ccc(-c2n[n-]c(NC(=O)c3cnccn3)n2)cc1
",1.45152,0.787198851636,3.1279154993729
"COc1ccccc1C[NH2+]Cc1ccc(Cl)cc1Cl
",3.2656,0.8854359757160001,2.809405353780928
"CCN(C[C@@H]1CCOC1)C(=O)[C@H]1CC[C@H](C[NH3+])O1
",-0.3391,0.75888052253,4.312114780500314
"CCC1CCC(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
",2.9407,0.878339045729,2.248567921046874
"C[C@@H]1COCCN1C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",1.4771,0.8344646240710001,2.9006434553213154
"Cc1csc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)n1
",2.69492,0.778157713091,2.653362034759251
"CC(=O)NC[C@@H]1CCC[NH+](Cn2nc(-c3cccs3)oc2=S)C1
",1.32259,0.804977718571,4.482309762026234
"C[C@@H](O)C[C@@H]1CCC[NH+]1Cc1cn(C)nc1-c1cccnc1
",0.8003,0.872766379383,4.6709294990254735
"O=C1C(=O)N(C[NH+](Cc2ccc(F)cc2)C2CC2)c2ccccc21
",1.56,0.855691632283,3.5575700378053052
"Cc1sc(-c2ccco2)nc1C(=O)N[C@H](C)CCCO
",2.60232,0.856015151567,2.9280446904866206
"COC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccco1
",3.3715,0.681020911243,2.095911677798531
"CCC(CC)CN(CC)c1ccc2nnc(C)n2n1
",2.69522,0.798293507237,2.762474197515809
"C=CCNC(=O)Cn1c(C2CCCCC2)nc2ccccc21
",3.3862,0.843147901121,2.194968309109834
"O=C(c1cccc(Oc2ccccc2)c1)N1CCC(Oc2nc3c(F)cc(F)cc3s2)CC1
",6.0504,0.35664713035499995,2.417698737705813
"Cc1ccc(C)c(N[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)c1
",3.90154,0.877631154675,2.443392294442642
"O=C(CCNC(=O)c1ccc(C#CCO)cc1)NC1CC1
",0.4289,0.701429694369,2.0632089398585047
"C[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc2ccccc2c1
",3.3517,0.622560305665,2.940258024067385
"N#CCC[C@@H]([NH2+][C@H]1CCc2sc(Cl)cc21)c1ccccc1
",3.99728,0.858044903602,4.27572752671488
"CC[C@H]([NH3+])[C@H](Sc1ccncc1)c1ccc(Br)cc1
",3.698,0.8213818609389999,3.6333322192902053
"O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCc2ccccc2C1
",3.5351,0.561066245692,2.153098203882985
"CC(C)[NH+](CC(N)=O)CC(=O)N(C)Cc1ccccc1F
",-0.4373,0.743624427533,3.6967725155273534
"C[C@H]1CC(=O)[C@@]2(C)[C@@H]3C(=CC[C@@H]2S1(=O)=O)[C@@]1(C)CCC(=O)C[C@@H]1[C@H]3C
",3.1089,0.611554207787,5.155431401862389
"CCN(CC)C(=O)[C@H](C)NCc1ccc(Br)c(C)c1
",3.10402,0.859669894173,2.601380973719893
"O=C(CCCOc1cccc2ccccc12)N1CCC[NH+]2CCC[C@@H]2C1
",2.2784,0.83867304778,3.8917887892053713
"CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
",1.001,0.798937448905,2.4606770919013403
"O=C(CCCCO)NC[C@@H]1CCC(=O)N1
",-0.4562,0.5438134666610001,2.767513112800198
"COc1ccc(-c2ccc(C[C@@]3(C(N)=O)CCCN(C(=O)[C@@H](C)[NH+]4CCCC4)C3)cc2)cc1
",2.066,0.681055965409,3.9958045175631516
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Cn1ccccc1=O)CC2
",-0.8737,0.799421650971,5.114751366841995
"Cc1[nH+]ccn1CCNC(=O)C1(Cc2cccc([C@H]3CCC[NH+](C)C3)c2)CCOCC1
",1.15842,0.7068217276469999,4.875988517829624
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1cccc2c1OCCO2
",2.9453400000000003,0.9004213875370001,2.9905294711121275
"O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1
",3.0264,0.510493157805,3.498885656987752
"O=C(C=C1CCSCC1)NCC1([C@H](O)c2ccccc2)CC1
",3.0698,0.810909807362,3.5799692852489735
"CCOc1ccc(NC(=S)NNC(=O)c2ccco2)cc1
",2.3097,0.5952650613930001,1.9560759281244766
"COC(=O)c1ccccc1NCC(=O)NCc1ccc2c(c1)OCO2
",1.9302,0.784963068162,1.9842800823304887
"CN(C)c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1
",2.9846,0.681273141868,2.2145211262865327
"C[NH+](C)[C@@H](CN[C@H]1CC[NH+](Cc2ccccc2)C1)c1ccco1
",-0.0878,0.688061978453,5.111569106546192
"Cn1cnnc1[C@H]1CCC[NH+]1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1
",1.7668,0.549126604471,4.348364765229347
"COc1ccc(C[NH+]2CC[C@H](C)[C@H]2C)c(O)c1
",1.214,0.837056443609,4.5201254241702715
"CN(CC(=O)N1CCOCC1)C(=O)/C=C/c1cccc(OC2CCCC2)c1
",2.3384,0.7202744820999999,2.3812644233764817
"COc1ccc(C)cc1NC(=O)N(CC[NH+](C)C)Cc1cccnc1
",1.57722,0.8096380672679999,2.8823112361766423
"COc1ccc(C[NH+]2C[C@H]3CCC[C@H]3C2)cc1OCCCC#N
",2.19258,0.78707858646,4.3053385669365465
"COc1ccc2cc(C[NH+](C)[C@H](C)C(=O)NCc3ccccc3)ccc2c1
",2.568,0.676039640223,3.3883683784628493
"CN[C@@]1(C#N)CCC[C@@H](Sc2nnnn2C2CCCC2)C1
",2.30468,0.920690576372,3.8664806162482983
"COc1ccc(CN(C)CN2CCCCC2=O)cc1OC(F)F
",2.6984,0.7682966057199999,2.3592597248969103
"COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
",4.4878,0.570215779541,2.0362236985088167
"CC(C)(C)c1ccc(NCc2cscn2)cc1
",4.0527,0.851085239219,2.1141867741482496
"C[C@H]([NH3+])c1ccn(Cc2ccc(Cl)cc2)c1
",2.4927,0.8473358470319999,3.2597100078061523
"CN(CC(=O)Nc1cccc(-c2nc3ccccc3n2C)c1)S(=O)(=O)c1ccc(Cl)cc1
",4.1529,0.442565096193,2.1588925116267053
"C[C@@H]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C[C@@H]1O
",1.6261,0.64190332908,2.9767189910861127
"COCCOCC(=O)Nc1cc(C)n2nc(C(F)(F)F)nc2n1
",1.05302,0.8057308144419999,2.6701903224243844
"COc1c(NC(=O)C(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)c(C)nn1C
",3.09272,0.632194355328,2.6965533830596886
"O=C([O-])C1CCC(C[NH2+]C[C@H]2CCCOC2)CC1
",-0.4673,0.75023646017,4.345019680343226
"Cc1cc(N)cc(C)c1NS(C)(=O)=O
",1.25714,0.736351657774,2.177480585692137
"CC[C@H]([NH3+])c1ccc([C@H]2CCc3cccnc32)cc1
",2.8527,0.8908882038950001,3.658292638870624
"COc1ccc(C)cc1CN(C)C(=O)NCCc1ccccc1C
",3.69614,0.854993954894,1.948937511223084
"O=C1OCC[C@H]1Sc1nnnn1-c1cccc(F)c1
",1.209,0.796606229916,2.933647399059261
"CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/C(=O)[O-])c1
",1.3232,0.7828951064540001,2.4414071831852078
"O=C(Cc1ccc(Cl)cc1)Oc1ccc(Br)cc1
",4.2506,0.597531853336,1.6313756069873904
"Cc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1C
",4.41704,0.385446893287,2.44872034698289
"O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)CC1
",0.5915,0.786853291584,2.8687562516922918
"CC[NH2+][C@H](CC)C1([NH+](C)C)CCCCC1
",0.1957,0.668566064459,5.308680842631343
"O=C(N[C@H]1CCc2ccccc21)N1CCN(c2ncccc2F)CC1
",2.7398,0.909726535222,2.6359779108894674
"COc1ccc([N+](=O)[O-])cc1OCC(=O)Nc1cccnc1Cl
",2.6693,0.491529009168,1.9767878498969098
"COC[C@@H](C)Nc1ncnc(OC)c1[N+](=O)[O-]
",0.8402,0.591557670997,3.0288228300174387
"CCC[NH2+][C@@H](Cc1ccc(C)c(C)c1)[C@H]1CN(C)CCO1
",1.51854,0.869018131551,4.112661576771519
"COc1ccc(NC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1Cl
",3.84492,0.7628327718889999,2.191459852354969
"COc1ccc(OC)c([C@H]2C(C#N)=C(N)N(c3nc[nH]n3)C3=C2C(=O)CC(C)(C)C3)c1
",2.76278,0.767759307927,3.643822874700648
"C[NH2+]CCCc1n[nH]c(NC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)c1C#N
",1.2884799999999998,0.668896989067,4.2401664729390784
"CCCc1ccc2c(c1)[C@H]([NH2+]CC)CC2(C)C
",2.9448,0.814219507113,3.897168998095429
"Cc1ncccc1NC(=O)C(=O)NCCc1c[nH]c2ccc(F)cc12
",2.30782,0.638062433276,2.2742991235005867
"COC(=O)c1ccc(CN(C)Cc2ccc3c(c2)OCCO3)cc1F
",3.0155,0.771514307809,2.1232239339014534
"CCn1cnc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2[NH3+])c1
",-0.2656,0.818185368342,4.093150086372987
"Cc1ccccc1[C@@H](O)CN[C@H](C)c1nc2ccccc2n1C
",3.26592,0.7477754726279999,2.8682877824673305
"C[C@H]1CCC[C@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
",5.149,0.525025797357,3.569375435812965
"CCC[C@H]1C=CCN1C(=O)c1coc(COc2cccc3cnccc23)n1
",3.9825,0.598090137503,3.2959542518420935
"Cc1cnc(Cl)nc1NCC(C)(C)C[NH+](C)C
",1.02102,0.785225532498,3.8169404279944015
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2ccnn2)cc1
",2.0769,0.902961499097,3.6167954675678664
"COc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1
",2.567,0.941956728247,2.410471363181223
"CNc1nc(Cl)nc(C(=O)OC)c1Cl
",1.6117,0.629199664294,2.6003338081453613
"COc1cccc([C@H](O)CNC(=O)NC[C@@H](C)c2ccsc2)c1
",2.893,0.723094505331,2.9852877824673296
"C[C@@H](NC(=O)/C(C#N)=C\c1ccco1)c1ccc(Br)cc1
",3.82648,0.655567577847,2.7208230929160653
"CN1C(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2C1=O
",3.533,0.818824168532,2.2677072033406027
"O=S(=O)(NC[C@@H](Sc1ncn[nH]1)c1ccccc1)c1ccccc1
",2.6166,0.6306052424149999,2.7892976331511345
"COc1ccc(CCC(=O)Nc2ncccn2)cc1Br
",2.819,0.905877848911,1.9877449451890072
"CC[C@H]([NH3+])[C@@H](c1ccncc1)N1CC[NH+]2CCC[C@@H]2C1
",-0.4939,0.8099468943520001,5.569044024206827
"CC(C)CNC(=O)[C@H](C)Sc1nc(-c2cccs2)nc2ccccc12
",4.6111,0.485231368406,2.716210428439446
"Cc1ccc([C@H](C)N[C@@H](C)CC(F)(F)F)cc1[N+](=O)[O-]
",3.89472,0.639108856567,3.156006467606828
"COc1cccc(C(=O)Oc2ccc(CN3CCOCC3)c3cccnc23)c1
",3.2948,0.492886301105,2.1358908467264524
"Cc1ccccc1CC(=O)Nc1cccc(Cl)c1Cl
",4.48302,0.849310065832,1.6782289144969411
"CCC(CC)(C[NH3+])NC(=O)C[C@H]1CCCCO1
",0.8625,0.737799865452,3.654534300877754
"CS(=O)(=O)N(CC(=O)NC1CC1)c1ccccc1
",0.7312,0.870491926904,1.8817535735586333
"O=C(NCCc1nc(C(F)(F)F)cs1)Nc1ccccc1
",3.5261,0.8856923750929999,2.120426410523434
"CSCCCNC(=O)N[C@H](C)c1ccc2c(c1)OCO2
",2.5286,0.79076693208,2.6299905262298235
"Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CC[NH+](Cc1ccc(-c3ccccc3Cl)o1)CC2
",3.63212,0.421210237155,3.993470529720285
"O=C(N[C@H]1CCCc2cc(OC(F)F)ccc21)[C@H]1CCCO1
",2.9606,0.920921813617,3.0925637758095865
"CN(CC[C@@H]1CCCCO1)C(=O)Nc1ccc(SCc2ccco2)cc1
",4.9948,0.664463144827,2.8282714267797804
"Cc1ccccc1OCCC(=O)NCc1ccc2c(c1)OCO2
",2.8090200000000003,0.8850100421089999,1.8834722643630408
"CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)C1
",1.2586,0.731583843253,3.0696041498447317
"CCN(CCC(F)(F)F)C(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",4.5352,0.820038214606,3.5057024172987585
"CN(CCOc1ccccc1)C(=O)NCc1cn(-c2ccccc2)nn1
",2.4877,0.7090910895170001,2.138467343714673
"CC[C@H]1CCCC[NH+]1Cc1cc(OC)c([O-])c([N+](=O)[O-])c1
",1.0244,0.65839245834,4.89372954871775
"Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)s1
",0.4985,0.6833458391949999,2.126703832633762
"CC[C@@](C)([C@@H](N)Cc1c(F)cccc1Cl)[NH+](C)C
",1.6621,0.8468787222040001,4.196422597011283
"CCOc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",2.1732,0.711249575749,2.595254529895556
"N#C/C(=C/c1cc(Br)c(N2CCCC2)o1)c1cccc(Cl)c1
",5.35988,0.653665264687,2.659683796747196
"Cc1cc(C)n2cc(C[NH+](C)CCC3CCN(c4cc[nH+]cc4)CC3)nc2n1
",1.48164,0.711738033254,4.646402923274328
"COCC(=O)N1CC[C@@H](c2nc(C)cc(Nc3nc(C)cc(C)n3)n2)C1
",1.89776,0.879643554131,3.037330031405148
"O=C(CC(c1ccccc1)c1ccccc1)NCc1nnnn1-c1ccc(Cl)cc1
",4.1541,0.470918389325,2.1337322495214064
"CC[C@@H]1CO[C@@H](C)CN1CC([NH3+])(CC)CC
",1.2864,0.780267106904,4.3886172609530165
"Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(C)nc3C)ncn2)n1
",2.19438,0.646720004788,2.5837131564815743
"Cn1cc(CNC(=O)NC[C@](C)(O)c2ccsc2)cn1
",1.1885,0.784305320012,3.1775499102668405
"Cn1nc([C@@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)c2nccnc21
",2.4511,0.7252182326629999,2.878083329613787
"Cc1cc(C)cc(NCC(=O)N(C)Cc2ccccc2)c1
",3.37394,0.894037956508,1.8412738681505532
"CCc1nn(C)cc1C(=O)NC[C@H](CC)CCO
",1.1209,0.774870075167,3.0968798783869413
"C/[NH+]=C(/NC[C@@H]1C[NH+](C)CCN1C)NC(C)(C)C
",-3.1408,0.323201731104,5.5690073556037545
"Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)[NH2+]C1CCC(O)CC1
",3.69982,0.857451650227,3.7226608320588728
"CC(=O)N1CCC(CCC(=O)Nc2cccc(-c3ncc(C)o3)c2)CC1
",3.62722,0.865600509215,2.314548616282787
"COc1cccc(CC2=NO[C@@H](C(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)C2)c1
",3.8393,0.653900324451,3.1728546716757755
"COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
",3.28322,0.531933001004,2.125919622375928
"O=C(NC[C@H](O)c1ccco1)c1n[nH]c(=O)c2ccccc12
",0.9795,0.674741809827,2.7248044500841377
"COC(=O)C1=CN(C2CCCC2)C=C(C(=O)OC)C1c1cccc(Cl)c1
",3.7956,0.726467666364,2.712434968915716
"Cn1ncc2c(N[C@@H](Cn3cc[nH+]c3)C(C)(C)C)nc(-c3ccncc3)nc21
",2.5677,0.57619641772,4.021059461735868
"CCN(C)c1ccc([C@H](C)N[C@@H]2CCN(C)C2=O)cc1
",2.024,0.897179421601,3.1130145956326496
"COc1ccc(N[C@@H]2CCN(c3sccc3C#N)C2=O)c(C)c1
",3.1542,0.923688320684,3.1025214237748493
"Cc1nc(C)c(CS(=O)(=O)CCCc2ccccc2)s1
",3.30754,0.807795342076,2.325591619567261
"CCOC(=O)N1CCC[C@H](C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)C1
",1.4033,0.916150453359,3.983803370725605
"C[NH2+][C@H](C)c1ccc(SCCSc2ccccc2)cc1
",3.8252,0.599066284378,3.261784914056154
"CCC1(CNC(=O)Nc2ccccc2C(C)C)CC1
",4.1217,0.789921207559,2.190473203879547
"Cc1ccc(CN2CC[NH+](CC(C)C)[C@@H](CCO)C2)s1
",1.16402,0.8350909234430001,4.540671873354927
"COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1
",3.0132,0.877431656778,2.8112960504038664
"CC[C@](C)([NH3+])C[NH+](C)CC(C)(C)C
",-0.0422,0.638758873382,5.706067256543744
"Cc1ccc(CC(=O)Nc2ccc(N3CCCC3)c(C)c2)cn1
",3.4798400000000003,0.919558266718,1.9596390736731344
"CCOc1ccc2cc(C(=O)N(Cc3ccc([C@H]4C[C@H]4C)o3)C3CC3)[nH]c2c1
",5.0878,0.598050401192,3.266234053145
"CCCn1ncc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccccc2)C3)c1C
",1.92102,0.8825836856139999,4.924361533288581
"CCC[C@H]([NH3+])CC[C@H]1CCOC2(CCCC2)C1
",2.9166,0.781161919077,4.599743195401582
"C[C@H]1CC(=O)Nc2c1c(NC(=O)C1CCCC1)nn2C
",1.9945,0.8715031813770001,3.271313097080027
"Cc1cc(C)c2c(NCCCC[NH+]3CCCC3)ncnc2n1
",1.51244,0.801792119929,3.814414462955988
"CC(C)CC[C@H]1CCC[C@H]1NC(=O)c1ccc(Cn2ccccc2=O)o1
",3.8243,0.794598486798,3.2123907278073096
"CCOc1ccc(S(=O)(=O)N[C@@H]2N=CN=N2)cc1
",1.1413,0.878477525431,3.310556505961048
"Cc1nc2sc([C@@H](c3ccc(Br)cc3)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1
",1.43692,0.5650490407050001,4.1731124335670975
"COC(=O)CC[NH+]1CCC[C@@H]1c1cccc(OC)c1
",0.9781,0.817467060917,4.169632219290204
"O=C(CNC(=O)c1ccccc1)N[C@@H](c1ccccc1)C1CC1
",2.6839,0.858181696533,2.1908421445924926
"O=C(N[C@H]1CC[C@@H](C(=O)[O-])C1)c1nnn[n-]1
",-2.5228,0.632976369868,4.964814828037095
"CC[C@]1(c2ccc(OC)cc2)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O
",4.3048,0.5110313631310001,2.534452299623533
"CCCNC(=O)c1cccc(CNC(=O)Nc2cc(C)nn2C)c1
",2.19002,0.761185596286,2.0626371667913954
"CC[C@@H]([NH2+]C)c1ccn(CC(=O)N(CC)C2CC2)c1
",1.1433,0.798343254102,4.096088996692397
"COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccc(C(F)(F)F)cc1
",3.48642,0.5726418634839999,3.0947267165338648
"CC(C)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc2ccncc2cn1
",2.9691,0.7383870030449999,2.9604955179271464
"Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1
",2.2816,0.6470505497919999,2.346383065357042
"CC(=O)Nc1c(C)cc(N[C@H](C)C(=O)NCCc2ccccc2C)cc1C
",3.72956,0.6783515453460001,2.574729864358213
"COc1ccc(N2C(=O)C[NH+](Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",1.25432,0.7937797696269999,4.237631747120627
"COc1ccc(CCC(=O)N(CC#N)c2ccccc2)cc1OC
",3.19318,0.723008106409,2.0318391388316464
"O=C(Nc1ccnn1C1CCCCC1)c1cccc(Cl)c1
",4.294,0.8811221394050001,2.0364890176578943
"Cc1nc2c3ccccc3nc(N3CCC([C@]4(C)NC(=O)NC4=O)CC3)n2n1
",1.40042,0.659279043525,3.2917825386589445
"CC(=O)Nc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1
",2.3168,0.610842928521,1.9536055809397528
"CC(C)[C@H](CO)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
",1.4271,0.613590361054,2.744950227257542
"C=CCN(C(=O)Cc1ccc(C)cc1)c1ccccc1
",3.75672,0.731756841276,1.853004864217349
"CC1CCN(C(=O)[C@@H](C)Sc2nnnn2Cc2ccccc2)CC1
",2.4605,0.778622144479,2.590926510360882
"COCC[C@H](C)[NH2+]C[C@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1
",2.4603,0.831842705754,4.265951693224718
"CCc1nn(C)c(OC)c1CNC(=O)N1CCC[C@@H]2CCC[C@@H]21
",2.4652,0.926323280037,3.3815306227040183
"N#CCOc1cccc(CC(=O)N2CCC2)c1
",1.36378,0.79293310751,1.9525531203020956
"CS(=O)(=O)Cc1ccc(CNc2ncc(C(N)=O)cc2Cl)cc1
",1.9906,0.8306616815369999,2.187392520226581
"CC[C@@H](CCO)C[NH2+][C@@H](C)c1ccc(Br)cc1
",2.4821,0.796729972432,4.02574347462752
"Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccnc3)nnc2-c2ccccc2)cc1
",3.88012,0.265414410308,2.2271652420639363
"C=CCCS(=O)(=O)N1CCc2sc(-c3csc(C)n3)cc2C1
",3.44402,0.7566881676039999,2.9369169055738533
"Cc1cccn2c(=O)c(C(=O)N(CC3CC3)C3CCCCC3)cnc12
",3.18782,0.8469054155879999,2.453263587205896
"Cc1cc2c(N[C@@H]3C[C@H]4CC[C@@H]3O4)ncnc2s1
",2.73152,0.898118463053,4.525770591056406
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc3cc(C)c4ccccc4n23)c1C
",4.28596,0.281201349098,2.9975787718688576
"COc1ccc(C[C@H](C)[NH2+]Cc2ncn(C)n2)cc1
",0.5183,0.8408801494179999,3.687403296495158
"COC(=O)CCCN1C(=O)/C(=C/c2ccccn2)SC1=S
",2.236,0.4717769784220001,2.3541987703669798
"Cc1ccc(N2C(=O)CCSC2=S)cc1C
",3.05824,0.707175416013,2.3971729508728075
"Cc1cncc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1
",3.18482,0.763509513116,2.8744669046048887
"Cc1cc2oc(=O)c(CC(=O)N(C)CCO)c(C)c2c2occ(-c3ccccc3)c12
",3.81624,0.494819245398,2.6931938129579716
"Cn1nc(-c2cccs2)cc1[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
",1.8878,0.61521948359,5.2223218768418125
"C[C@H]1C[C@@H](C)C[NH+](Cc2c(O)ccc3c2O/C(=C/c2cccc([N+](=O)[O-])c2)C3=O)C1
",2.9774,0.455457062325,4.44089885589559
"CCCCCNC(=O)c1cccc(-c2ccc(N3CCOCC3)nn2)c1
",2.9002,0.768170299782,2.0785189631478715
"CC(C)(CO)CCCNC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1
",3.2216,0.7590000781720001,2.865015783060928
"COc1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cn1
",0.5735,0.8075571655429999,2.400177272973835
"C[NH2+][C@H]1COC[C@H]1C(=O)N[C@@H](CO)C(C)C
",-1.6723,0.561569533312,4.61779576208866
"O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1cnccn1
",3.1966,0.792603867641,2.5671425338753457
"O=C([O-])CNc1cc(N2CCCC2)c2noc3c2c1C(=O)c1ccccc1-3
",1.8012,0.595077624712,2.9206963760392046
"N#CSc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
",3.93068,0.647375420226,1.9378428512013992
"CC[C@H](C[NH2+]C1CC1)c1ccccc1Br
",2.6685,0.842696398334,3.9245175084045933
"Cc1nsc(N[C@H](C)c2cccc(Br)c2)c1C(=O)[O-]
",2.75062,0.924543133748,3.388238996692396
"O=C1NC(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)N1
",1.0344,0.708618131651,2.915352109680457
"O=C(COc1ccc(F)cc1)NC[C@H](c1ccsc1)N1CCOCC1
",2.4557,0.819612951012,2.6207319677914693
"C#CCNCC(=O)N1CC[NH+]([C@@H](C)C(=O)[O-])CC1
",-3.9253,0.383170327521,4.9146453414952616
"CC(C)c1ccc(CN(C)C(=O)[C@H]2CCO[C@H]2C)cc1
",3.1934,0.831811043338,3.0363018683599208
"O=C(CSc1ccccc1)NNC(=O)c1ccccc1
",2.2399,0.6708253743110001,1.6249823736407727
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1
",2.9161,0.665581570335,3.086456803737605
"CC(C)(C)NC(=O)c1cc2c(s1)-c1ccccc1OC2
",3.8358,0.838144827001,2.3494712898969325
"COc1cc(CN(C(=O)N[C@H](C)c2cccc(C#N)c2)C2CC2)ccc1O
",3.70768,0.794242797061,2.7263871866035356
"C[C@H]1OCC[C@H]1C(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
",2.9395,0.914488961618,2.9952612735915918
"Cc1ccc(C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc1[N+](=O)[O-]
",3.78602,0.362825396098,2.4806228110187347
"Cc1noc(C)c1NC(=O)N1CCO[C@@H](c2ccccc2Cl)C1
",3.55024,0.8892268448489999,2.8517846190411227
"O=C(c1ccccc1O)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)CC1
",3.4991,0.8115413983149999,2.9686759898225588
"CCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)nc1
",4.1849,0.538679276627,2.93017607158669
"O=c1oc(-c2ccccc2)nn1CN1CCN(c2ccc(F)cn2)CC1
",1.8171,0.716074139471,2.311079691892811
"Cc1ccccc1CC(=O)C[NH+](C)C
",0.25111999999999995,0.7428893515989999,3.1946101403480087
"Cc1cc(C)n(-c2ccc(C(=O)N3CCn4c(C)nnc4C3)cc2)n1
",2.04506,0.721421332327,2.3801968483109857
"O=C1CCCN1Cc1ccc(CNC(=O)N2CCOC[C@@H]2C2CC2)cc1
",2.1294,0.881383268825,2.8395614834599416
"Cc1cc(N[C@H](C)[C@@H](O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
",3.5763199999999995,0.637725338995,2.8612104791062904
"Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-]
",-2.41738,0.509680437623,3.8596125056229873
"COc1ccc(C(=O)OCC[NH+](C)C)cc1
",-0.0035,0.7360999788600001,2.837143929893786
"CCc1ccccc1O[C@H]1C[C@@H](C)CC[C@@H]1[NH3+]
",2.4269,0.856464752986,3.7463765698331213
"COc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1CC(=O)[O-]
",2.1619,0.602915425995,2.5978188179760315
"CC(C)[C@H](O)C(C)(C)C[NH2+][C@@H](C)c1ccc(N2CCOCC2)c(F)c1
",2.3298,0.7919723726100001,3.952375914657262
"CCSc1nc2nc(-c3ccccc3O)cc(-c3ccccc3)n2n1
",4.2759,0.535108772375,2.3950417525096253
"CC[C@@H](C)[C@](C)(O)CNC(=O)C(=O)Nc1cccc2ccccc12
",2.6916,0.7353227803669999,3.045408387448012
"CC[NH2+]C[C@@H](Cc1ccc(F)cc1)c1ccccc1F
",2.8744,0.828800339435,3.25028607278853
"NC(=O)[C@@H]1CCC[C@H](NC(=O)N2CCc3ccc(Cl)cc3C2)C1
",2.4518,0.870288214911,3.0049706227040183
"C=CCOC(=O)c1ccnc(OC(C)(C)C)c1
",2.6017,0.592577186735,2.4219013644492526
"C[C@@H]([NH2+]Cc1ccn(-c2ccc(F)cc2)n1)c1nc2ccccc2s1
",3.4457,0.5847587239590001,3.4336719045670225
"C[C@H]1C[C@@H](NC(=O)CCn2cncn2)CN1c1ccccc1
",1.4518,0.916630741262,3.070898940644751
"O[C@H]1CCC[C@H](Oc2ccc3c(c2)CCCC3)C1
",3.2477,0.853729500862,2.890480269246716
"COc1ccc2nc(C(=O)N(C)CC(=O)N(C)C)ccc2c1
",1.4036,0.865187990326,2.119412587955986
"CCc1nc2n(n1)CCC[C@@H]2Nc1ccc(Br)cn1
",2.945,0.935203802917,3.262644601856464
"Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cc2C)cc1F
",4.52384,0.635136252224,2.4290187561288565
"Cc1cccc2c(CC(=O)NC[C@@H]3COc4ccccc4O3)c[nH]c12
",2.97502,0.7622496333900001,2.743217320794629
"CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)C2CCOCC2)CC1
",2.1763,0.806701371259,3.060158949662424
"COCCOc1ccccc1/C=C/c1cc(C(=O)[O-])ncn1
",1.0357,0.719880835325,2.7977167637801643
"C[C@@H](C(=O)Nc1ccccc1[C@@H](C)O)N1CCN(c2ncccn2)CC1
",1.6791,0.856164455676,2.833659126975709
"Cc1[nH+]c2c(n1C[C@@H]1CN3CCC[C@@H]3CO1)CCNC2
",0.11952,0.8569998984620001,4.585727232825963
"Cc1ccc(OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
",5.25932,0.7581898344750001,1.8532356011928144
"CC[C@@]1(C)NC(=O)N(CC(=O)N(CC2CCC2)[C@H](C)c2ccccc2)C1=O
",3.0968,0.7395938865620001,3.1393208800153514
"CC1CCN(C(=O)N[C@H](/C(N)=N/O)c2ccccc2)CC1
",1.9156,0.345636025932,2.6885404332028973
"Cc1ccc(N2C[C@@H](C(=O)N3CCOCC34CCC4)CCC2=O)cc1C
",2.8279400000000003,0.813112324759,3.5865631339367283
"CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)[NH+](C)C)ccc21
",-0.3926,0.656768873458,3.8745348786127347
"CC[C@@H](Cc1ccc(C)cc1)[NH+](C)CCC(=O)NC
",0.96692,0.7658218921619999,3.941141095029849
"COc1ccc(NCCC(=O)NN)cc1
",0.4871,0.382107257668,1.7583605913313893
"Cc1ccc(C)c([C@H]2SCCN2S(=O)(=O)c2cccc3cccnc23)c1
",4.28794,0.6482190775100001,2.9018167599672204
"O=C1CCc2cc(S(=O)(=O)N(Cc3cccnc3)Cc3ccco3)ccc2N1
",2.9504,0.683918996513,2.4398930147481335
"C[C@H]1CCN(C(=O)c2ccc(F)c(I)c2)C[C@H]1O
",2.2732,0.7797873400319999,3.0469848870009297
"O=C(NCCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)[C@H]1CC(=O)N(c2ccccc2)C1
",1.3424,0.701654313092,2.695079967538179
"Cc1ccc(-n2ncc(NCCNC(=O)c3ccccc3Cl)c(Cl)c2=O)cc1Cl
",4.34302,0.523715098602,2.269711075367379
"C[C@H]1CC[C@@H](NC(=O)NC2CC2)[C@H](C)[NH2+]1
",-0.0492,0.607998211044,4.475251455764585
"C=CCCO[C@@H](C)C(=O)N(C)C1CCN(c2cccc(F)c2)CC1
",3.2341,0.557898076773,2.8957893766315355
"O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1
",3.1928,0.710008634321,1.7137365744839048
"C[C@H](c1nnc(-c2cccs2)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
",4.2429,0.432738891857,2.9139608078897137
"COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
",4.0475,0.386161799994,2.8587487325637126
"C[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)CCCC#N)cc2)[C@@H](C)C1
",3.02468,0.757970842642,3.0728657301053537
"CCOC[C@H]1CCN(C(=O)[C@@H]2CCCc3ccccc32)C1
",2.9915,0.843096547077,2.961550477534552
"O=C(NN=Cc1ccccc1OCc1ccccc1)c1cc(-c2ccccc2)n[nH]1
",4.4196,0.343118787646,2.09912398952298
"Cn1cccc1C(=O)NC(=O)Cn1cnc(C#N)n1
",-0.55512,0.826639422686,2.716693065440337
"Cc1ccc([C@H](C)NC(=O)Nc2ccn(C)n2)cc1[N+](=O)[O-]
",2.51942,0.667855153435,2.733962581952268
"CCOC(CNC(=O)c1c([O-])nc2sccn2c1=O)OCC
",-0.0415,0.736983294041,3.2407561440720034
"O=C(C[C@@H]1CSCC[NH2+]1)N1CCC(C(F)(F)F)CC1
",0.8562,0.833357998413,4.2043444672740655
"Cc1cc(C)cc(OCC(=O)N2N=C(c3cccnc3)C[C@]2(O)C(F)(F)F)c1
",2.96474,0.858465909861,3.1184326935041007
"CCC[NH+]1CCC(N(C)C(=O)NC2[C@@H](C)CCC[C@@H]2C)CC1
",1.9098,0.822496360548,4.690400706092418
"COc1cc2c(cc1OC)C(=O)[C@@H](S(=O)(=O)c1ccc(Cl)cc1)C2
",2.9385,0.82411297735,2.772848462321964
"C[C@@H]1CN(C2CCSCC2)[C@H](c2ccccc2)CO1
",3.344,0.8072207946150001,3.3286096918176766
"CN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1
",3.3915,0.393707844384,2.3587519317787145
"Cc1ccc(O)c(C[NH+](C)[C@H](CCO)c2ccccc2)c1
",1.83902,0.763621952941,3.7936297645159778
"C[C@@H]1C[C@@H]1C(=O)NC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
",2.0249,0.867430031632,4.160330065769689
"Cc1ccc(NCC(=O)NCC(F)(F)F)cc1Cl
",2.73882,0.885735534028,2.036976964453453
"Cc1ccc(-n2nc(C)cc2NC(=O)[C@H]2C[C@H]2C)cc1
",3.08364,0.919047026447,2.728449001227053
"Cc1c(C(=O)N[C@@H](C#N)c2ccccc2F)oc2ccc(Cl)cc12
",4.5284,0.726816076561,2.7797172755982404
"CC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@H]2Cc2ccccc2)cc1
",3.7862,0.846490074224,2.56197874271156
"C[C@H]1CCC[C@@H]([NH2+][C@@H](C)C(=O)N2CCOCC2)C1
",0.3758,0.809579432579,4.248273151541039
"O=c1c2nn(-c3ccccc3)cc2cnn1C[C@H](O)COCc1ccco1
",1.7529,0.539408677633,3.0614056637213527
"Cc1cc(NC(=O)CN2C[C@@H](c3ccccc3C)OC[C@H]2C)n(C)n1
",2.43744,0.926865894459,3.238089896557713
"C=CCn1c(SCC(=O)N2CCC[C@@H](C)C2)nc2ccccc2c1=O
",2.9331,0.464793423586,2.6327200709096523
"COc1cc(C(=O)O[C@H]2CCC[C@H](OC)C2)ccc1C
",3.11802,0.7834641224690001,2.7753391810472348
"COc1cccc(CC(=O)N2CCC[C@@H](CNC(=O)C(C)C)C2)c1
",2.2485,0.871101815263,2.4636199162411803
"COc1ccc(-n2ccc(C(=O)N(C)C3(C#N)CCC3)n2)cc1
",2.39918,0.8693798497399999,2.5322479460507576
"C[C@H](Oc1ccc(F)cc1F)C(=O)N1CCN(c2ccccc2)CC1
",3.0809,0.8425667829569999,2.3208832345066193
"Cc1cc(C)nc(NC(=O)[C@@H]2CC[NH2+][C@@H]2C)n1
",0.00374,0.7796354031489999,4.184582427164344
"O=C=Nc1ccccc1OC(F)F
",2.2553,0.535873446782,2.5796551346242107
"O=C(Nc1ccc(F)cc1)N1CCn2cnnc2C1
",1.4649,0.853425398216,2.2199071253426994
"COc1cccc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c1
",2.3322,0.687869710086,1.9107030861372567
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2cccc(OC)c2)C1
",2.8522,0.864929441053,2.6186723369313647
"Cc1nc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)nn1-c1ccc(F)cc1
",3.88652,0.5799095712269999,2.5272845693432835
"Cn1nc(CC(C)(C)C)cc1NC(=O)C(=O)N[C@H]1C[C@H]1C1CCCCC1
",3.0322,0.8015316599339999,3.5730416113831933
"COc1ncc(C2(O)CCN(C(=O)c3occ4ccccc34)CC2)c(OC)n1
",2.3638,0.739017095065,2.9331758138934316
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
",2.3218,0.7195679194679999,2.7721440988445565
"CC(=O)N[C@@H]1CCCN(C(=O)Nc2cc(C)cc(C)c2)C1
",2.43584,0.8779594908409999,2.472137672783889
"O=C(Cc1ccc(Cl)cc1)NC[C@H](O)c1cccc2ccccc12
",3.8855,0.716560453944,2.2609124635381392
"CCc1onc(C)c1NC(=O)N[C@H](C)c1ccc(OC)c(OC)c1
",3.44532,0.8276891410070001,2.790175035748536
"Cc1cc(C)n2c(SCc3cc(=O)n4ccsc4n3)nnc2n1
",2.10284,0.5319158428499999,2.7517796331136934
"COc1ccccc1OCc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)o1
",2.2047,0.856529944613,2.53067809052855
"C[C@H]1CNc2cc(Br)cnc2N1
",2.07,0.716330464674,3.680627890245749
"CCc1ccc(OC)c([C@@H](N)C(F)(F)F)c1
",2.8197,0.864991991842,2.667646051762196
"CCc1nn(C)c(NC[C@@H]2CCCO[C@@H]2c2ccccc2)c1[N+](=O)[O-]
",3.4705,0.626833399503,3.3724260612381034
"CN(C)C(=O)CCCC(=O)NC[C@H]1CCC(C)(C)c2ccccc21
",3.2163,0.857163595206,2.8839743364478387
"CCC1CCC(C(=O)NCC(=O)N2CCn3c[nH+]cc3C2)CC1
",0.977,0.911480125611,3.3364607519948137
"COc1ccccc1O[C@@H](C)CNc1ccc(C)c(Cl)c1
",4.53642,0.812565881466,2.3154124019121536
"COC(CNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3)OC
",3.7218,0.561130876675,3.1219425972929766
"CCCn1c(C)nnc1CSCC1CC1
",2.63972,0.742883587359,2.640162789133587
"CN(CC1CCCC1)C(=O)C(=O)Nc1cccnc1Cl
",2.3221,0.68839449767,2.3213289822046246
"CC(C)[NH2+]Cc1cn[nH]c1C(C)C
",1.0049,0.726874331617,4.056792277481353
"CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1Br)O[C@@H](C)C2
",4.8421,0.6675746291179999,2.6686410956833337
"C[C@H](NC(=O)NC[C@@H](O)COc1cccc(F)c1)c1cccs1
",2.6873,0.72376337219,2.8763206818756157
"O=C1CCC(=O)N1CCN1CC[NH+](Cc2ccoc2)CC1
",-0.8709,0.751129071497,3.8160466469138847
"COC(=O)c1ccc(C[NH+](C)CC(=O)Nc2cccc(C)c2C)cc1F
",1.88254,0.779453210464,3.368293340448023
"CCOC(=O)[C@@]1(NC)CC[C@H](n2nc(C)c(Cl)c2C)C1
",2.39964,0.867790766161,3.679463173721227
"C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)NC(C)(C)C
",2.5343,0.8726325990070001,2.7706165849685487
"C1CCC([NH2+]CCN2CCOCC2)CC1
",0.2147,0.7413158655769999,3.4294900418808414
"Cc1c(C(=O)NCCCc2n[nH]c(=O)[nH]2)oc2ccc(Br)cc12
",2.27772,0.593063354383,2.7073979978259057
"COc1ccc2c(c1)OC[C@H](C(=O)Nc1nc3ccc(F)cn3n1)C2
",2.0668,0.791812102085,3.0275235378652328
"COc1ccc(OC)c(-c2cc(C(=O)NCc3cc(-c4ccco4)n(C)n3)n(C)n2)c1
",3.0278,0.487369504314,2.615002305000999
"CC(C)(C)[C@@H]1CC[C@@H](O)[C@H](Cc2cn3ccccc3[nH+]2)C1
",3.1192,0.893526928039,4.619981965660717
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CCn1cc([N+](=O)[O-])cn1
",1.8155,0.646471837465,4.5122404784512575
"Cc1ccc(CC(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)cn1
",3.01592,0.8136691627760001,2.1337091602185883
"CNC(=O)c1ccc(N(C)Cc2ccccc2O)c([N+](=O)[O-])c1
",2.2964,0.652852960865,2.1696782345122947
"C[C@@H](C[NH3+])[C@]1(O)CCc2ccccc21
",0.6984,0.724077889983,4.051811790451907
"O=C(CCc1ccccc1Br)NC[C@H](c1ccccc1Cl)N1CCOCC1
",4.2248,0.657616840894,2.609529624473355
"CO/N=C/c1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1
",2.7783,0.377969085493,2.093010066079134
"CC(C)c1ccc(O[C@@H]2CC[C@H](O)C2)cc1
",3.1022,0.83707488125,2.70426098188325
"CC(C)CC(C)(C)C(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1
",2.2138,0.774611486869,2.848932561299909
"CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H]1CCCN1C(=O)c1ccccc1C
",4.45362,0.496957984504,2.736740188330572
"CO[C@H](C)c1cccc(NCc2noc(C(C)C)n2)c1
",3.5125,0.853805671475,2.9103710641129936
"COc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)ccc2Cl)c(OC)c1
",4.145,0.6596160536729999,4.011511178011495
"C=CCN(Cc1sccc1C)[C@H]1CCS(=O)(=O)C1
",2.23162,0.78059703538,3.2411972661420427
"CCCCc1ccc(NC(=O)C(=O)Nc2cnn(C(C)C)c2)cc1
",3.3838,0.782611184978,2.1214977867684333
"N#Cc1c[nH]c(C(=O)NCc2cc(Br)c3c(c2)OCO3)c1
",2.30758,0.8925838352330001,2.7043566973552458
"Cc1cccc(NC(=O)NC[C@](C)(O)c2ccc(F)cc2)c1C
",3.47174,0.791002037404,2.4975813054316536
"Cn1/c(=N/C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)sc2cc(F)ccc21
",3.1111,0.621491431703,3.0758632932840677
"CC[C@@H](C)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCC3
",2.2611,0.947269278915,2.5805852370391182
"Cc1nonc1OCCNC(=O)C[C@@H]1CCc2ccccc21
",1.99312,0.82995785107,2.935599505029192
"CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(Oc3ncccn3)cc2)C(=O)C1
",2.2867,0.780002443342,2.396097868058632
"CC(C)CSCC(=O)Nc1ccc(N)cc1Br
",3.359,0.803456196143,2.181523103579688
"CCCNC(=O)[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1
",1.5241,0.873658393225,2.3224299590014503
"COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1Cn1nc(C)c(Br)c1C
",0.74664,0.776017113536,4.3618345119423285
"CN1CCN(Cc2cc(F)cc(Br)c2)C(C)(C)C1=O
",2.6408,0.829966328132,2.7053810702213497
"COC(=O)C1=C(C)C(C(=O)CN(C)Cc2nc3ccccc3s2)=N[C@H]1C
",2.6298,0.727792318972,3.353617175767634
"O=C(NCCC(c1ccccc1)c1ccccc1)c1cc2c(s1)C[S@@](=O)C2
",4.4624,0.640654368973,3.0418300064672144
"Cc1nc(NC(=O)c2ccc(F)cc2)sc1Cc1ccc([N+](=O)[O-])cc1
",4.34192,0.511539732028,2.0696130511074955
"Cc1cc(F)c([C@H](C)Nc2cccc(C#N)c2)cc1F
",4.3180000000000005,0.8654125880689999,2.6466832019751334
"COc1cccc(CNC(=O)[C@H](C)OC(=O)c2cccnc2)c1
",1.9519,0.8293086869490001,2.2698989385677493
"Cc1nn(C)c(C)c1C[C@H](C)n1cncc1-c1ccc2c(c1)CCCN2C
",4.08654,0.6747369797570001,3.3013257938909835
"CC1(C)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)C1
",3.0168,0.866006109403,2.452539299601053
"Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
",4.43116,0.568321029296,2.3100855711997283
"CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(Cl)cc1
",3.6192,0.8251275256589999,2.4612413937833235
"COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)Cc3ccc(SC)cc3)nc12
",4.7815,0.484665016587,2.864276783649375
"Cc1[nH]c2ccccc2c1C1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
",2.94002,0.5610563706589999,3.640360851561257
"Cc1cc(NC(=O)[C@H](OC2CCCC2)c2ccccc2)no1
",3.62202,0.892058432933,2.669617053106116
"C=CCN(CC=C)C(=O)CN1CCN(C(C)=O)CC1
",0.3511,0.665637424615,2.3591726121635705
"CC(C)[C@H](SC(=S)N1CCCC1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.8109,0.457409353807,3.0397024971412514
"Cc1cc(C[C@@H]2COC[C@H]2[NH2+]Cc2cnn(Cc3ccccc3)c2C)on1
",1.85734,0.696504263607,4.092287037019483
"COc1ccc([C@@H]2NN(C)C(C(C)=O)=NN2c2ccc(Cl)cc2)cc1
",3.2063,0.89538885831,3.0215343070960015
"CCCOc1c(Br)cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC
",3.4959,0.7600573888429999,2.925501070717541
"CNC(=O)c1ccc(OC)c(NCc2ccc(F)cc2F)c1
",2.9451,0.884541185697,1.8865432815247145
"Cc1csc([C@H](C)N[C@H]2CCCc3cccnc32)n1
",3.57472,0.905910186174,3.2796003311783166
"CO[C@H]1CCC[C@H](n2nnc(N)c2C(C)(C)C)C1
",2.2879,0.878231018548,3.695355059685389
"c1ccc2c(NCCN3CCOCC3)nc(-c3ccsc3)nc2c1
",3.1024,0.763567253478,2.2616770347592485
"c1ccc2c(CN3C[C@H]4C[NH+]5CCCC[C@@H]5[C@@H]4C3)coc2c1
",1.9318,0.919537705865,4.679740565987677
"COc1nn(C)cc1C(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)C1
",0.1307,0.68732585611,3.2747474688785734
"C[C@H](N[C@@H](C)[C@@H]1COc2ccccc21)c1nc2ccc(Cl)cc2n1C
",4.442,0.7190936116490001,3.5368276922082087
"CC(C)[C@@H](NC(=O)NC1(c2ccccc2F)CC1)c1ccccn1
",3.9063,0.845819701894,2.9427857026935325
"O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1
",1.3285,0.7727254286499999,1.737220060483459
"CC1=c2cc(C)ccc2=[NH+][C@@H]1C(=O)N/N=C/c1ccccc1O
",-0.8960799999999999,0.532432420176,3.8143031989227776
"CC(C)[C@@H]1CN(C(=O)CCn2cnnc2)CCC(=O)N1Cc1ccc(F)cc1
",2.093,0.764162267032,3.131128726584944
"O=C(CCC(=O)c1ccc(F)cc1F)Nc1cccnc1N1CCOCC1
",2.798,0.78154555546,2.2051473404593995
"Cc1ccc(Nc2[nH+]cnc(NN(c3ccccc3)c3ccccc3)c2N)nc1
",4.09012,0.417481662336,3.242092251837967
"Cc1cc2c(cc1NS(=O)(=O)c1ccccc1)-c1ccccc1S(=O)(=O)N2
",3.57702,0.68563774986,2.4746852735789115
"COc1ccc(CNC(=O)CSC2=NC(=O)CC(N)=N2)cc1
",0.6881,0.844544835608,2.663198543290976
"O=C(Nc1cccc2cccnc12)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
",4.2879,0.498992032215,1.8590506358069396
"CC[C@H](C)n1ncc(C(=O)NCC2(c3ccccc3)CC2)c1C1CC1
",4.1931,0.790742551196,3.0063233180850126
"CCOc1ccccc1OCCO[C@H]1CCC[C@H]([NH3+])C1
",2.0338,0.781291986479,3.3638881958255595
"CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)C2CCC2)CCO1
",3.8184,0.7491399908480001,3.0062055507455323
"Cc1ccc(N2CC[C@@H](NC(=O)NC[C@H]3CCCO3)C2=O)cc1C
",1.88694,0.890483928188,3.0103233195747103
"COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(Cl)cc1Cl
",3.9161,0.629046082214,3.0588229642979963
"C[C@H](CNC(=O)NOCc1ccccc1)[NH+]1CCc2ccccc2C1
",1.4471,0.7043894773289999,3.9275198649454897
"c1cncc(-c2nnc(Sc3ncnc4sccc34)o2)c1
",3.2875,0.527790327895,2.5952853786739265
"C[NH+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cnc(C(C)(C)C)s1
",-0.2414,0.7850173761779999,4.425715604570787
"CN(C1CC[NH+](CC2=Cc3ccccc3OC2)CC1)S(C)(=O)=O
",0.4011,0.8840974732279999,3.8270725540389225
"O=C(N[C@@H]1CCCNC1=O)c1ccc(CSc2nc3ccccc3s2)cc1
",3.597,0.629412451501,2.6622105322705245
"Cc1cc([C@H](C)[NH2+][C@@H](C)c2sc(-c3cccnc3)nc2C)c(C)o1
",4.10896,0.730384899478,4.022339615921032
"CCn1ccnc(N2CCC(Oc3ccnc(C(N)=O)c3)CC2)c1=O
",0.8049,0.8753161648890001,2.572582330434498
"COc1ccc(F)cc1NC(=O)NCc1ccc2c(c1)OCCCO2
",3.3173,0.8752294249600001,2.0139416207920267
"CC(C)[C@@H](NC(=O)c1ccn(-c2ccc(F)cc2)n1)C(N)=O
",1.2511,0.881067207187,2.5585618127215017
"O=C(NC1CC1)C(=O)N1CCN(CN2C(=O)C[C@@H]2c2ccccc2)CC1
",0.3403,0.637887574582,2.8521539741044335
"COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1
",4.2783,0.484667880091,3.4137446294103486
"CC1(CNC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)Cc2ccccc2C1
",3.1647,0.890118764518,2.9364671757676337
"COCc1ccc(CNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1
",1.3955,0.841691802034,2.596056808390234
"CCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1
",2.6949,0.758331938161,2.6952727457595373
"O=C1CCN(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2=O)CCN1
",0.9768,0.8457281272499999,2.8463256939139026
"C1CO[C@@H](c2nc(C3CC3)n[nH]2)C1
",1.5336,0.755674897219,3.2060351286204916
"COc1cccc2c(C)c(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)oc12
",3.1379200000000003,0.7597465943800001,3.0201467546292178
"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)NCCc2ccc3c(c2)CCO3)CC1
",1.6738,0.899016258176,2.999410686227268
"C[NH+](C)CCN(Cc1ccc(Cl)cc1)C(=O)c1cccc(-n2cnnn2)c1
",1.1026,0.669718689413,2.9619799078919677
"CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)cc3)=NN12
",3.8843,0.7911261820819999,3.4709295114469345
"O=C(Nc1cccc(CN2CCOCC2)c1)c1cc2ccccc2c(=O)[nH]1
",2.6126,0.74505241162,2.0742560494719062
"CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)c3ccccc3)cc2c1
",3.9119,0.67103827543,2.6796037067262968
"Cc1ccc2[nH]cc(CCC(=O)N3CCO[C@@H]4CCCC[C@@H]43)c2c1
",3.57892,0.913844493524,3.0813582775579027
"CC(C)Oc1cccnc1C(=O)Nc1nc[nH]n1
",1.2392,0.857481762333,2.9264769644534536
"C[C@H](C(=O)N(C)C)n1c(CCCl)nc2cc(Cl)c(Cl)cc21
",3.7736,0.7653885614,3.0375348781647147
"COc1cc(N2CCn3c(nc4ccccc43)C2)ccc1N
",2.6473,0.7356489936820001,2.245803164879064
"N#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3cccs3)o2)c1=O
",1.98138,0.727561905291,2.7682875551212405
"NC(=O)CC[NH+]1CCC[C@H](CCc2ccc(F)cc2)C1
",0.9286,0.811245835093,4.071831864679392
"COc1ccc(CCC(=O)N2CCN(c3ccc(Cl)c(C#N)n3)CC2)cc1
",2.89668,0.785828101442,2.2091914963035557
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1c([O-])c2sccc2[nH]c1=O
",0.6405,0.628977334942,3.7833366127255954
"O=C1CCCC2=C1[C@H](c1ccc(O)cc1)Nc1ccc3ncccc3c12
",4.6138,0.6476128576100001,2.9365866089660155
"CCc1cnc(CN(C)C(=O)[C@@H]2CC2(Cl)Cl)s1
",2.8577,0.793849205261,3.4576927296829916
"N#Cc1ccc(CCC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1
",3.24366,0.7694180897120001,2.820736543805697
"COC(=O)c1ccc(/C=C/C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)cc1
",3.9053,0.591516489932,2.140433445344261
"CCOC(=O)CN(Cc1c(C)nc2sccn12)C1CC1
",2.23172,0.768263439076,2.682686399787043
"CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3)[C@@H]2C1
",2.82194,0.903092381087,3.661548065545469
"C=CCN1C(=O)[C@]2(c3ccccc31)[C@H]1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
",2.9670400000000003,0.7826399891820001,4.589910242565244
"COc1c(C)cnc(CNC(=O)c2cccc([N+](=O)[O-])c2C)c1C
",2.85366,0.667205345616,2.261875880913095
"CCC(CC)[C@@H]1CCC[C@H]1Br
",3.9862,0.6074111854909999,3.825328227447532
"CCOc1c(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cccc1OC
",1.2664,0.8205342768989999,3.1807621187912947
"CC(=O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc(C)nc3)CC2)c1
",2.82472,0.7472729455600001,2.1923980879884226
"O=C(CC1CCCC1)Nn1cnc2c(cnn2-c2ccccc2)c1=O
",2.2326,0.793363797463,2.4036870633631544
"CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1
",3.3893,0.7101130373989999,3.009895877279821
"CNC(=O)c1cc(OC)cs1
",1.1163,0.733065313666,2.3556449516818443
"Cc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2ccc(Cl)cc2)cc1
",3.5655,0.817324828081,3.2647397784685053
"CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1
",4.6994,0.506770372732,2.185365777578715
"Cc1ccc2ncc(C(=O)Nc3c(F)cccc3N3CCCC3)n2c1
",3.63432,0.7725549197079999,2.3686704669458742
"C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
",2.34938,0.8648551943610001,2.8252657378237918
"CC(=O)N1CCC(CCC(=O)N2CCc3ccc(F)cc32)CC1
",2.7535,0.8549993996430001,2.2236133824412896
"Cc1ccc(NC(=O)N[C@H]2CCC[C@H]3OCC[C@H]23)cc1S(C)(=O)=O
",2.47762,0.874432384452,3.4003806220629498
"CC(C)c1noc([C@H](C)Sc2nn(-c3ccccc3)c(=S)s2)n1
",5.02299,0.448395402644,3.0968189385677487
"C[C@@H](CC(=O)N1CCOCC1)[NH2+][C@H]1CCCC[C@@H]1OCc1ccccc1
",1.7152,0.8107577001559999,3.843376319561488
"CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)ccc1O
",4.98882,0.33619355009,3.2458842665758203
"Cc1ccccc1-n1nc(C(=O)NCc2ccc(F)cc2)c2c1CCC2
",3.73852,0.7574901305399999,2.082561797155968
"CC(=O)N1CCC[C@H]1C(=O)NCCc1cn2ccccc2[nH+]1
",0.423,0.908215658228,3.8059275270072153
"C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N/NC(=O)c1ccccn1
",2.2821,0.625496103057,2.1987206867260927
"CCC/C=C/COC(=O)c1ccc(F)cc1
",3.3388,0.5535089931989999,1.9559515522714082
"CO[C@H]1CCC[C@H](OCCC2OCCCO2)C1
",2.1137,0.7448952306640001,3.4252430883754736
"CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc(C)c1C
",3.93004,0.655668959415,2.370577187765294
"CC(C)c1[nH+]ccn1CCC[NH2+][C@H](C)CO
",-0.2401,0.6416143611330001,5.523896301512447
"CCCN(CC(=O)OCC)C(=O)c1oc(C)nc1C
",1.70674,0.740029806543,2.55298921501773
"Cc1nc([C@@H]2CSCCO2)nc(Cl)c1I
",2.8475200000000003,0.568303618877,3.846115310602397
"Cc1ccc(C(=O)N2CCC[C@H](c3nnc(Cn4cccn4)n3C)C2)s1
",2.44962,0.707073475971,3.0912587142291734
"Cc1sc(NC(=O)C[NH+]2CCC(OC3CCOCC3)CC2)c(C)c1C
",1.85476,0.840651283114,3.8742319512362315
"O=C1CC[C@@H]([NH+]2CCNC(=O)C2)C1
",-1.8773,0.530873118996,5.344310759662247
"COc1cccc(CNC(=O)N(C2CC2)[C@H](C)C2CC2)c1
",3.1677,0.860927500469,2.6424429778236767
"CCC(=O)N[C@@H](c1ccc(OC)cc1)C1CCOCC1
",2.6891,0.896018794393,2.5365119837197043
"CN(C)C(=O)c1cc(NC(=O)C(=O)N2CC[C@H]3CCCC[C@H]32)ccn1
",1.513,0.8325371661,3.1925756108434284
"COc1cccc([C@@H]2CN(C(=O)c3cnn(C)c3)C[C@H]2C(=O)[O-])c1OC
",0.043,0.769761860342,3.4558146883062704
"Cc1cc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)cc1N
",0.98362,0.8349180041159999,2.758430843977006
"Cn1c(Cl)cnc1C[NH+]1CCC[C@@H]1C(=O)[O-]
",-1.6293,0.735612572822,5.39877161125388
"COC(=O)C1=C[C@H]2CN(C(=O)c3c[nH]c(=O)c(Cl)c3)CCN2N1
",-0.2702,0.745661393585,3.7261611131239616
"O=[N+]([O-])c1cc(C[NH+]2C[C@H]3CC=CC[C@H]3C2)ccc1O
",1.2813,0.501614001217,4.751979427108697
"C#CCN(CC(=O)[O-])C(=O)c1cccnc1C
",-0.78468,0.666005760181,3.114636481506107
"COc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)cc1OC1CCCC1
",3.65,0.751104854039,2.893983363477835
"CC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)Cc1ccccc1OC
",1.9376,0.694521212015,2.6481345272628762
"CC(C)C[C@H]1CN(Cc2nccs2)[C@@H](C)CC[NH2+]1
",1.7154,0.908700698064,4.512013181395611
"C[C@@H]1C(=O)[NH+]=c2ccccc2=C1C(=O)N1CCC(C(N)=O)CC1
",-2.5623,0.6632787015630001,3.7377680842778083
"COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccccc3OC)c2=O)c1
",1.7953,0.720886380408,2.0800753545505732
"COc1cc(F)cc(CNC(=O)N[C@H](C[C@@H]2CCOC2)c2ccccc2)c1
",3.8014,0.753548146065,2.982868409201341
"CCn1cc[nH+]c1-c1cccc(NC(=O)c2cnc([C@@H]3CCCO3)s2)c1
",3.5494,0.729811644835,3.86849288426966
"CC1(C)OC[C@H](COC(=O)Cc2csc(Cc3ccc(F)cc3)n2)O1
",3.1102,0.727015329964,2.946037080660465
"CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1
",3.7042,0.49900191723,3.2558262851572595
"Cc1cc(C)c(NNC(=O)[C@@H]2C[C@@H]2C)c(C)c1
",2.71096,0.7830360312319999,2.965148319144705
"CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(F)cc1
",3.8804,0.521591514408,2.174189562644681
"CC[C@](C)(O)[C@]1(C[NH3+])CCCc2ccccc21
",1.6636,0.8275885384880001,4.114494374791185
"CC(C)(C)[C@@H](C#N)NC(=O)c1ccncc1F
",1.88878,0.856068969296,3.1466619604522226
"O=C(NCCNC(=O)C1CC1)c1cc2ccccc2oc1=O
",1.0490000000000002,0.646582543968,1.96380028026368
"Cc1cc(C)n(C[C@H](C)[NH2+]C2CCN(C(=O)Nc3ccccc3)CC2)n1
",2.14834,0.864989997665,3.456040876391336
"C[C@]1(C(=O)NC2CCCCCC2)Cn2c(cc3sccc32)C(=O)N1CCC[NH+]1CCCCC1
",3.2152,0.626159368679,4.177445077855939
"CCCC1(C[NH2+][C@H](C)CC2CCOCC2)CCC1
",2.7254,0.7388866937809999,4.02281080460358
"Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)o1
",3.73362,0.80128453193,2.147799511032911
"COc1ccc(OCCOC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
",2.3989,0.593138569533,2.5193812301729235
"COc1ncccc1CNC(=O)NC[C@@H](O)c1ccc2ccccc2c1
",2.7762,0.633882622977,2.5696297911522503
"CCN(C(=O)CCSc1ccccn1)c1cccnc1
",3.0119,0.7580702146520001,2.328787148176584
"Cc1ccccc1[C@@H]1N[C@@H](C(=O)[O-])CC2=c3ccccc3=[NH+][C@@H]21
",-1.91878,0.7220894675660001,4.7150836770503135
"Cc1cc(C)n(CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)n1
",2.72044,0.801200059667,2.0410733017275757
"CC(=O)c1ccnc(N2C[C@@H](C)C[C@H](C)C2)c1
",2.7665,0.730907789814,2.9046439656258816
"COc1ccc(NC(=O)/C(C#N)=C([O-])\C=C(\C)c2cccc(OC)c2)cc1
",2.88378,0.365595092345,2.6123124233764834
"Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1
",5.21902,0.556849498653,2.4074541383938377
"CCOc1nc(-c2ccccc2)c(C[NH2+]C2CC2)s1
",2.4346,0.878978710925,3.352449502965076
"COc1cc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc(OC)c1O
",1.8829,0.69936897332,3.134600087712148
"C[C@H](Cc1ccsc1)N(C)C(=O)Nc1ncn(CC(=O)N(C)C)n1
",1.5227,0.8642512651340001,3.25987223854574
"Nc1ccc(CC(=O)N2CCc3ccccc32)cc1
",2.4006,0.8344312500740001,1.8327132791888532
"CCCCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12
",4.8216199999999985,0.702998152308,2.5780957411301118
"O=C(CCC(=O)c1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
",4.3199,0.357445356869,2.0258666211786807
"CCN1CCN(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)CC1
",1.139,0.921298580769,2.5369225641729134
"C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC
",3.0442,0.372326934527,2.619680267714264
"COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccs1
",2.395,0.446516134648,3.0512359522405887
"O=S(=O)([N-]c1ccc(F)cc1F)c1cnn(-c2ccccn2)c1
",2.9396,0.7274851593289999,3.27953385581407
"CSc1nc(C(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)c2ccccn12
",3.4437,0.654140303492,3.2348292937866026
"Cc1ccc(Cn2c(C(=O)NCCc3cccc(F)c3)cc3occc32)cc1
",4.70262,0.506586773015,2.1930143822694994
"C[C@@](O)(CNC(=O)CCC(=O)c1ccc2c(c1)CCCC2)c1ccsc1
",3.6137,0.712179538527,2.9961446185950784
"COC[C@H]([NH2+][C@@H](C)c1cnn(C)c1)c1ccc(F)c(F)c1
",1.7104,0.888642184789,4.057708328558599
"COC(=O)c1n[nH]c2ccc(NC(=O)N3CCC[C@@H]4CCC[C@@H]43)cc12
",3.1459,0.809675301102,3.096755665788483
"O=C(C[C@@H](O)c1ccccc1)NCC(=O)Nc1ccc(F)cc1
",2.0041,0.766454206194,2.2252610687452634
"Cc1nc2ccccc2nc(C)c1=NO
",1.53654,0.524044892082,2.4411276242984226
"CCOC(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1
",3.2242,0.927623519818,2.383183434648732
"CC(=O)N[C@@H](C)C(=O)N(C)[C@H](C)c1ccc(Cl)cc1
",2.384,0.922211688608,2.7301162192902044
"CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]Cc2nc(C)sc2C)cc1
",1.49264,0.844609291984,3.701282581952269
"O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",3.148,0.8064458458689999,2.072220236970354
"Cc1ccc2c(c1)C(=O)N(CC(=O)NCc1ccc(C[NH+]3C[C@H](C)C[C@@H](C)C3)cc1)C2=O
",1.96822,0.686970576247,3.8346096335462385
"Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1OC(F)F
",3.4534199999999995,0.800117648895,2.09232751335845
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)CC[C@@H]1CCCO1
",0.6137,0.834509452648,4.608013520228047
"CNS(=O)(=O)c1cc(C)c(C)cc1I
",1.81614,0.849169695952,2.460192124153677
"CC(C)C(=O)N1CCC(NC(=O)c2ccccc2-c2ccccc2C#N)CC1
",3.6020800000000004,0.864911262722,2.1445399692001508
"Cc1cc(NC(=O)[C@H](C)N(C)CCC#N)no1
",1.1555,0.8394365570899999,2.9378295189806516
"O=C(c1ccco1)N1CCN(C(=O)[C@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)CC1
",1.4563,0.6176040790199999,3.000728315770288
"Cc1ccccc1OCc1ccc(C(=O)NCC2CCC2)o1
",3.69692,0.860102593116,1.9755717088351084
"Cc1cccnc1C[NH2+][C@H](C)Cn1c[nH+]c(C)c1C
",0.77456,0.862186001368,4.858172914298739
"CCOc1cc(Br)cc(/C=C2\SC(N)=NC2=O)c1O
",2.4824,0.82321407805,2.6368971683765885
"CCn1cnnc1C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1
",1.1992,0.6665477385149999,2.5341972882524058
"CCc1nn(C)cc1CNC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
",2.445,0.710846094964,2.7080748680753266
"CCOCCOc1ccccc1C(=O)N1CCO[C@@H](c2ccccc2F)C1
",3.4547,0.682850445806,2.6234893877869663
"C[C@H](C(=O)Nc1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1)n1cccn1
",2.2987,0.8482314036409999,2.8245570625495042
"Cc1noc(C)c1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
",1.47264,0.731613102622,2.5587797729738337
"O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
",3.0472,0.541376585566,2.205083156172895
"CCN(CC)C(=O)CN1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1
",1.4871,0.8336118531300001,3.031891035156673
"Cn1nc(C(=O)NCCc2cccs2)c2ccccc2c1=O
",1.9675,0.805082740128,2.070356324219724
"CC[C@H]1CCCCN1c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
",2.2998,0.56154575575,2.7755982635266108
"C[NH2+][C@H]1CCC[C@H]1CCSc1ccc(C)c(C)c1
",3.14754,0.797271553442,3.972928113522308
"C#C[C@@H](C)OC(=O)CCN1C(=O)CCc2cc(F)ccc21
",2.0599,0.632240585477,2.997097884985481
"CCCCN(C(=O)[C@H](C)[NH+]1CCC[C@H](O)C1)[C@@H]1CCS(=O)(=O)C1
",-0.7697,0.6914948266159999,4.8026345042522784
"Cc1ccc(N2CCC[C@H](NC(=O)N[C@@H](C)CC(=O)NC(C)C)C2)cc1
",2.56622,0.7283171668699999,2.881122380613961
"O=C(Nc1cccc([N+](=O)[O-])c1)c1ccn(-c2ccc(F)cc2)n1
",3.1719,0.580374131898,1.98897307548323
"CC(C)(C)c1ncc(NC(=O)C(=O)N[C@H](c2ccccc2)C2CC2)cn1
",2.9801,0.820499840676,2.858344098844558
"CCN(Cc1ccccn1)C(=O)c1ccccc1OCc1cscn1
",3.7794,0.629215661891,2.2797241550386023
"Cc1ccc(NC(=O)C(=O)NC[C@H](O)C(C)(C)C)c(F)c1
",1.59582,0.747852114854,2.6679402577850944
"C[C@H](Oc1ccccc1Cl)C(=O)N1CCCC[C@H]1C(=O)[O-]
",1.2383,0.8486773279050001,3.0900961269670857
"COC(=O)c1cccc(NCC2(CC(C)C)CC2)n1
",3.1064,0.790110506726,2.571575274885465
"COc1ccc(CC(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1
",4.7929,0.689500371082,2.0356294771158474
"CC1CCC([NH+]2CCC[C@H](c3ncc[nH]3)C2)CC1
",1.7507,0.8273011883470001,4.833160965908544
"CCOC(=O)c1csc(-c2ccccc2N)n1
",2.569,0.667884981286,2.025043504917478
"C[NH+](CCS)Cc1cccnc1
",0.0261,0.647633257228,4.466804360833984
"CCNC(=O)C1CC[NH+](C2CCC(C(=O)OCC)CC2)CC1
",0.5393,0.742984413318,3.5924094614051185
"CC(C)(C)c1ccc(NC(=O)CCC(=O)[O-])cc1
",1.4527,0.885252948666,2.231076964453454
"CCc1nc(C(C)(C)OC)[nH]c(=O)c1Br
",1.9763,0.922124672449,3.2469390359636794
"COc1ncccc1C[NH+](CC(=O)[O-])C1CCCC1
",-0.8324,0.76210171639,4.359075091366953
"COc1ccc2[nH]nc(C)c2c1
",1.87992,0.699162239172,2.038351063670282
"CCc1nn(C)cc1CNC(=O)N1CCC[C@H]1c1cc(C)cc(C)c1
",3.64604,0.899204053957,2.997894966436661
"COC[C@@H](O)CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
",-0.2396,0.8427861127799999,2.864929944484908
"COCCn1ccc2ccc(NC(=O)N[C@H](C)[C@@H]3CCCO3)cc21
",2.9767,0.846726916827,3.1192715981503536
"Cc1cc(F)cc([C@H]([NH3+])Cc2cccc(C(F)(F)F)c2)c1
",3.67862,0.814521097156,3.1552519545094224
"CCc1c(C(=O)N(C)CC2CC[NH+](C)CC2)nnn1-c1cccc(Cl)c1
",1.4798,0.8679933957420001,3.483614526344589
"CCc1ccc(C(=O)NNC(=O)N[C@H]2C[C@@H]2C)cc1
",1.6014,0.729638994359,2.6878671305328066
"CCOC(=O)C(F)(F)c1ccc(OC)c(F)c1
",2.4892,0.767017309803,2.2041281203020944
"C[C@@H]1OCC[C@H]1[NH2+][C@@H](CC(F)(F)F)c1ccc(Cl)cc1
",3.0743,0.897733271383,4.4026637554119725
"CC(=O)N[C@H](CC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1
",2.2101,0.836186073882,2.827763534460116
"CCN(CC)C(=O)N1CCC(C(=O)NC[C@H](C)Oc2ccccc2C)CC1
",3.05232,0.787536656915,2.6848413404496867
"COc1ccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
",3.6397,0.603059390943,1.9426225555525016
"COc1nc(N(C)C)sc1/C=C(/CBr)C(C)C
",3.652,0.754212388457,3.3876665818405565
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C#N)c1ccccc1F
",2.5855,0.6565655834449999,2.8468322062703244
"COc1ccc(NC2=C(C(C)=O)[C@H](c3ccccc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1
",4.0939,0.744084569782,3.3335283710522514
"O=C(NCc1cc(Cl)ccc1OC(F)F)C1CCOCC1
",2.9842,0.898252473466,2.169676475712484
"Cc1ccoc1CN1CCN[C@H](C(=O)N(C)C)C1
",0.45002,0.864889538008,3.2801381892189663
"O=C(COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
",4.3712,0.213828976079,2.3852479193752067
"C#CCOC(=O)CCNC(=O)OC(C)(C)C
",1.0776,0.583910936765,2.3497067171065744
"COc1ccc(C(=O)Sc2nccn2-c2ccc(Cl)cc2)cc1
",4.4668,0.626645382694,2.1610901226241843
"CC(C)c1ncc(-c2ccccn2)c(C2CCC(CNC(=O)Cc3ccccn3)CC2)n1
",4.6897,0.563146423361,2.6232520649765814
"Cc1ccccc1CN(C)C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
",3.23202,0.431591565622,2.402534523461025
"CCn1nc(C)c(CNC(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)c1C
",0.87254,0.8718112414560001,4.1295627979863
"Cc1occc1-c1nnc(S[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)o1
",3.8035,0.711910023274,3.3996440461575186
"Cc1cc(Br)ccc1OCc1cc(Cl)ccn1
",4.38492,0.802995867343,2.009420427994403
"CCN(CC)C(=O)[C@@H](C)S(=O)(=O)Cc1cc(-c2cccs2)on1
",2.5748,0.7597705609540001,3.1627615252118737
"CC(=O)c1cccc(OCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1
",1.0346,0.706594081384,2.001626860938922
"C[C@H](O)[C@@H](C)SCc1nc2ccsc2c(=O)[nH]1
",1.9871,0.8960565813879999,3.7157958477862763
"N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccccc21
",2.79938,0.841034847734,2.295797550735145
"C[C@H](NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1
",3.2716,0.583275081844,2.5471078386787784
"C[C@@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ccc(COc2ccccc2)cc1
",3.5089,0.791001015801,2.5864564575370395
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)C(=O)CC(C)(C)C
",2.3745,0.906522633606,4.398508552175189
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O
",1.6238,0.8338013049690001,2.718396441908082
"Nc1ccc([NH+]2CC3(CCC3)C2)c(C(=O)[O-])c1
",-0.6674,0.6932811948980001,4.664198080853559
"CCCC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O
",2.29532,0.878447040484,2.040214971215613
"CC(C)(C)[C@@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccccc1
",2.5077,0.884443025621,3.099087883904355
"COc1sc(C[NH+]2CC[C@H]3OCCC[C@@H]3C2)cc1Br
",2.103,0.908767233557,5.188157462985614
"Cc1cccc([C@@H]2C(=O)NC(=O)C[C@H]2C(C)(C)C)c1
",2.78742,0.783461569922,3.236785160466674
"C[NH+](C)[C@@H]1CCCN(c2ncnc3c2CCN(Cc2ccco2)CC3)C1
",0.7837,0.892024580401,3.776417783055084
"CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2
",1.0893,0.7935908665889999,4.146227897984779
"CC1(C)CN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC[S@@]1=O
",2.4319,0.775432371338,3.971168672746721
"Cc1ccc(NC(=O)NCCn2ncnn2)cc1
",0.8032199999999999,0.84894420889,2.284342940784814
"C[C@H]1Cc2ccccc2N1C(=O)COc1ccc2oc3c(c2c1)CCCC3
",4.6682,0.650677771979,2.8276352645003198
"COc1cc(F)cc(CNC(=O)C[C@H](C)NC(=O)C2CCCCC2)c1
",2.9256,0.787479439675,2.53502397742567
"COCCN(CC(=O)N(C)C)C(=O)c1[nH]nc(C2CC2)c1Cl
",1.1173,0.823724266813,2.86384956318415
"CCOc1ccc(-n2nnnc2CNC(=O)c2ccccc2)cc1
",1.991,0.75392630285,1.873166869924084
"Cc1nc(-c2cccc(C(=O)N(CCC(F)(F)F)CC3CC3)c2)n[nH]1
",3.58472,0.842883874216,2.5465482261431984
"Cc1noc(CCCNC(=O)N[C@@H](c2ccccc2)c2ccco2)n1
",2.99242,0.638429551693,2.7645479846513226
"COc1cccc(N2C[C@H](NC(=O)COc3cccc(N(C)C)c3)CC2=O)c1
",2.0617,0.796093911888,2.6004704987368434
"COCc1cccc(CNC(=O)C[NH+]2CCCSCC2)c1
",0.471,0.8193124922499999,3.9109774605822967
"COc1ccc(CC[C@]2(C)NC(=O)N(Cc3cccc(C#N)c3)C2=O)cc1
",3.01018,0.791529675066,2.652110611704749
"COc1ccc2c(c1)CCC[C@H]2CC(=O)N[C@@H]1CCCn2c(C)nnc21
",3.05642,0.905498272554,3.3185044575370397
"O=C(NCC(F)(F)F)c1ccnc(OC2CCCCC2)c1
",3.0852,0.918217883313,2.291970869454333
"CNC(=O)C1(c2ccc(Cl)cc2)CCC1
",2.5077,0.81931970032,2.087851692912736
"CC(=O)Nc1cc(C(=O)/N=C(\NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)ccc1C
",3.1015200000000003,0.466324851107,3.051850027248653
"CC[C@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)COC)CC1
",1.4554,0.863300110933,2.9316602309673314
"CC1(C)C(=O)[C@]2(C(=O)NNC(=O)c3ccccc3)CC[C@H]1C2
",1.843,0.650539599653,3.82911992132847
"O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cccc([N+](=O)[O-])c1
",2.5372,0.620250427371,2.5055461156744627
"Cc1ccc([C@H]2C(N)=NC(=O)N2C2CC2)cc1F
",2.13042,0.873112698125,3.1807960479316812
"CC[C@H](NC(=O)[C@H](C)NC(=O)c1ccoc1)c1c(C)nn(C)c1C
",2.01574,0.8509176531720001,3.297657263187657
"COC(=O)c1ncn(CC(=O)N2CCCC[C@H]2C)n1
",0.4657,0.7583238150689999,2.9190269055904654
"OCc1cc2ccccc2nc1NCCc1ccc(O)cc1
",3.0873,0.668025722363,2.0744678283406035
"CCN(Cc1ccc(Cl)s1)CN1CCOC1=S
",2.798,0.769884452227,2.9890415818405565
"Cc1cc(CO)c(C)n1-c1ccccn1
",1.98144,0.81253018349,2.2291726792434776
"Cc1ccsc1CNC(=O)CN1CCC(=O)Nc2ccccc21
",2.52152,0.904618654983,2.3613159967500583
"C[C@H]([NH2+]CC1(O)CCCCC1)c1nc2ccc(Cl)cc2n1C
",2.5463,0.906893217623,3.721722706021749
"CCC(=O)N1CCCc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc21
",4.037,0.7871898249250001,2.195572685850591
"CCOC[C@@H]1CCN(C(=O)[C@H](C)n2c([S-])nnc2-c2cccs2)C1
",2.3584,0.736315966553,3.8347253557738052
"Cc1nn(Cc2ccccc2)c2c1[C@H](c1ncc[nH]1)C1=C(CCCC1=O)O2
",3.49432,0.758550124262,3.3804192956590353
"COc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1N1CCCC1=O
",2.7141,0.69459217838,2.1892583281146307
"C[C@H]1CCN(C(=O)C=C2CCSCC2)[C@@H]1C
",2.6967,0.6528761720440001,4.080424058806327
"Cc1nc2ccccc2nc1-c1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C#N
",5.005,0.464337281516,2.5362651882848635
"CC(=O)c1ccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1
",5.4787,0.451792389375,2.2391820054074127
"Cc1nc(-c2ccccn2)n2nnnc2c1Cl
",1.54312,0.657566950275,2.7184687796427536
"COC(=O)c1cccc(OC(=O)[C@@H]2C[C@H]2c2ccccc2F)c1
",3.3214,0.630032871623,2.7525254156034253
"CCc1ccc2c(C[NH+]3CCC[C@H](CNC(C)=O)C3)cc(=O)oc2c1
",1.2864,0.813512230372,4.134898650620551
"CC[NH+]1CC[C@@H](N(C)C(=O)c2cnc(C)cn2)[C@H](C)C1
",0.17022,0.8786279957359999,4.721669070097287
"COc1ccc([C@H](CNC(=O)[C@@H](C)OC)[NH+]2CCCC2)cc1
",0.5661,0.7889996277850001,4.174100181339541
"Cc1ccc(NC(=O)CCNC(=O)CSc2ccc(F)c(F)c2)c(Cl)c1
",4.16372,0.6615337108820001,2.0487660279251987
"Cc1ccc(-n2nnc(C(=O)N3CC[NH+](CC(C)C)CC3)c2C)cc1
",0.88084,0.91124587452,3.390126840572247
"CCC(CC)[C@H]1CC(=O)NC(=O)[C@@H]1C(C)C
",2.3575,0.747161542391,3.8162779049601716
"N#C/C(=C\c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)C(=O)[O-]
",2.69738,0.354805719929,2.615957279514495
"CC(=O)/C=C(/[O-])c1ccc(C)c([N+](=O)[O-])c1
",1.19342,0.335369285387,2.8464177061175637
"CN(Cc1nnc2n1CCC2)C(=O)c1ccc(S(C)(=O)=O)cc1
",0.9,0.8417420493469999,2.3004828018199888
"CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccnc3)cc(-c3ccccc3)c2)CC1
",2.6147,0.622477689896,2.161056558449447
"CCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccn(C(C)C)n3)sc2c1
",5.3194,0.392051547747,2.3798699182480285
"N#Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2Br)cc1
",3.22758,0.7799725913519999,2.084631319866963
"Cc1cc(C[C@@H](C)N[C@H]2CC3(CCCCC3)Oc3ccccc32)n[nH]1
",4.46542,0.8267176290070001,3.9196046007752807
"O=C(Cn1c(-c2ccccc2)cn2c3ccccc3nc12)NCc1ccco1
",3.8654,0.494457215783,2.3460016132446833
"N#C/C(=C\c1ccc(F)cc1)c1nc([O-])c2ccccc2n1
",2.90668,0.6744470987019999,2.710536543999945
"O=C(N[C@H]1COc2ccccc2C1)c1ccccc1C(F)(F)F
",3.4389,0.900825454093,2.547239530283724
"O=C1N[C@]2(CC[C@@H]3CN(C(=O)c4cc(-c5ccc(O)cc5)on4)C[C@@H]32)Nc2ccccc21
",3.0810000000000004,0.569771835666,4.305341922895948
"COc1ccc(-c2nnc3n2N[C@H](c2cc4cc(OC)ccc4n4nnnc24)S3)cc1
",2.9012,0.455080460292,3.379221990075433
"COC[C@H](NC(=O)NCc1ccccc1OC)c1ccc(F)c(F)c1
",3.1603,0.7951353817110001,2.523573208194902
"Cn1cc(NC(=O)c2cc(N)n[nH]2)cn1
",-0.0223,0.660793146099,2.522566085836882
"CCCNc1nnc(Sc2cc(C)nc(COC)n2)s1
",2.75602,0.78378352251,2.732964378387388
"C[C@H]([NH2+]C[C@@H]1CCN(S(C)(=O)=O)C1)C1CC1
",-0.3702,0.746879831045,4.306831572223143
"CN(CCS(C)(=O)=O)c1nc2sccn2c1[N+](=O)[O-]
",0.7848,0.607769638062,3.0145765453344726
"COc1cc2[nH]c(=S)n(C[C@@H]3CCCO3)c(=O)c2cc1OC
",2.25529,0.876729079158,2.7618782891483
"COCc1nc2cc(NC(=O)c3cccnc3N3CCCCC3)ccc2o1
",3.6118,0.723993933699,2.297692660961681
"COCCNC(=O)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
",1.9548,0.83744322501,2.2288000280702853
"COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(F)c3)CC1)c1cccn1-2
",4.182,0.684939390961,2.9863306298032217
"[NH3+][C@H](c1ccc(Cl)cc1)c1cccc(Br)c1
",3.4338,0.8611046489040001,2.950377700113844
"CC[C@H](CNC(=O)CNC(=O)c1cccs1)c1ccccc1
",2.7879,0.8200260759100001,2.442189065468753
"CN1CCN(C(=O)Cc2cccc3ccccc23)CC1
",2.1563,0.835879209338,1.7394876786805609
"CCNC(=O)c1cccc(NC(=S)NC(=O)CC2CCCC2)c1
",2.8296,0.719844420312,2.0493819031513483
"COC(=O)Cc1n[nH]c(/N=C(\[O-])[C@@H](c2ccccc2)C(C)C)n1
",1.3503,0.497517397917,3.5997176035085774
"O=C(CN1CCN(S(=O)(=O)C2=CC[C@H](Cl)S2)CC1)NCCc1c[nH]c2ccccc12
",2.3172,0.60981451698,3.284409840687962
"COCC[C@H](C)C(=O)N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1
",2.0068,0.752460734508,3.3670052898125515
"CC1CCC(C(=O)C(C)(C)[NH+](C)C)CC1
",1.3049,0.756569447737,3.5502301602240354
"CS(=O)(=O)c1ccc([C@@H](O)C[NH+]2CCCC[C@@H]2C(N)=O)cc1
",-0.9538,0.6806597638699999,4.387075652871628
"Cc1ocnc1CNC(=O)C(=O)Nc1cccnc1-c1ccccc1
",2.29992,0.713800414481,2.505128159253566
"C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccco1
",-0.6473,0.808210812812,3.8457321289102655
"CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(F)cc(F)cc4s3)CC2)s1
",4.4305,0.559085560695,2.7148437666685052
"C[C@H]1C/C(=N/NC(N)=S)[C@H](C)C[NH+]1C
",-0.8814,0.412043679387,5.4447723824165095
"COCCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12
",2.7905,0.65519840476,3.100897098385813
"Cc1noc2ncc(S(=O)(=O)NC[C@@H](C)N3CC[NH+](C)CC3)cc12
",-0.97168,0.753474159983,4.167358148158517
"C[C@H](C(=O)[O-])N1CCc2ccccc21
",0.1875,0.685042184588,3.0002475619369404
"CC[C@@H](CCO)CNC(=O)c1c(C)n[nH]c1C
",1.16494,0.705622599983,2.9718639671411857
"Cc1cc(CN(C)C(=O)C2(C#N)CCCC2)no1
",2.0254,0.822922985865,2.78622650291499
"COCc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)nn1
",1.5806,0.809809844153,3.8506757342791658
"CC[NH+](CC)[C@@H](C)CNC(=O)N(C)Cc1ccccc1Cl
",1.7946,0.796830290368,3.666000132647073
"CCOc1cc(C#N)ccc1OC(=O)c1ccc2cc[nH]c2c1
",3.657480000000001,0.5736613922689999,2.1974111016451623
"COc1ccc([C@@H](O)CNC(=O)c2ccc(C)s2)cc1
",2.52852,0.8882943605700001,2.373246613563545
"C[C@H]([NH2+]CCS(=O)(=O)C(C)(C)C)c1ccc2c(c1)C(C)(C)C(=O)N2
",1.754,0.852615483961,4.037496314469816
"CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N1CCC[C@H](C(=O)[O-])C1
",-0.9421,0.7106759164800001,3.6045515453578765
"CCS(=O)(=O)C[C@@H](C)NC(=O)N(C)[C@@H](c1ccccc1Cl)C(C)C
",3.5017,0.775845514666,3.334523772063397
"CN(C)C(=O)CN(Cc1cccc(Cl)c1Cl)CC(F)(F)F
",3.4459,0.800484955589,2.42160334071189
"Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N(C)C)cc1
",3.0009200000000003,0.934566196624,1.84769382286132
"C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCN(c2ncccc2C#N)CC1
",1.08808,0.849745133749,2.832753362116497
"CN[C@]1(C#N)CC[C@@H]([NH+](C)C[C@@H]2CCCCO2)C1
",0.10448,0.766179939217,5.145512355072556
"NC(=O)CN(C1CC[NH2+]CC1)[C@H]1CCOC2(CCCC2)C1
",-0.0087,0.7885526678820001,4.937636395309979
"O=[N+]([O-])c1ccc2[nH]nc(-c3cncc(Cl)c3)c2c1
",3.1865,0.565928087688,2.3881309948065685
"C[C@@H](C(=O)N(C)Cc1ccc(O)cc1)S(C)(=O)=O
",0.7837,0.892449456038,2.6215230795626656
"C/[NH+]=C(/NC[C@H](C)C#N)NC[C@@H]1CCC[NH+](C)C1
",-2.68362,0.342996833229,5.81262187552294
"Cc1ccc(C(=O)N(C)C[C@H](O)C2CC2)c(C)c1
",2.1463400000000004,0.888418755939,2.6666636892189657
"O=C(CN1C(=O)/C(=C/c2c(F)cccc2Cl)Oc2ccccc21)NC[C@@H]1CCCO1
",3.5408,0.719266428187,2.9541629712783006
"Cn1c(N)c(C#N)c2snnc2c1=O
",-0.15612,0.667740044042,3.3879279541131897
"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2N)cc1
",3.64822,0.256016593375,2.6844224155175085
"O=C(CSc1nncn1-c1ccccc1)Nc1ccc(F)c(F)c1
",3.2763,0.7084034179240001,2.007749191949884
"Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H]([NH3+])Cc2c[nH]c3ccccc23)o1
",3.42424,0.387099255087,3.239952416716584
"C[C@H](O)[C@@H](C)N1CCN(C2C[NH2+]C2)CC1
",-1.6811,0.62559353496,4.334993692881048
"Cc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)[C@H]3CCCO3)C2)on1
",2.25812,0.934995064219,3.5070147610743865
"CC[C@@](C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)[C@@H]1CCC(=O)N1
",2.1143,0.766500360256,3.5777084278871083
"CCCn1cc(NC(=O)c2cc(F)cc(Br)c2)cn1
",3.447,0.915662560654,2.1530553295912824
"COc1ccccc1NC(=O)C1=C(C)C(=O)OC12CC[NH+](C(C)C)CC2
",1.3329,0.805011258406,3.8834171757676343
"Cc1nnc2n1CCC[C@@H]2[NH2+]Cc1cccc(-c2ccncc2)c1
",2.24702,0.8037458408239999,3.6551501761011433
"CC(C)CNC(=O)[C@H](C)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
",2.2065,0.786508064826,2.579542338370686
"C[C@H]1CC[NH+]([C@@H](C)c2ccc(F)cc2)C[C@@H]1O
",1.1723,0.804056343168,4.6578289773696415
"CCCCCC[C@H](O)[C@@]1(C[NH3+])CCOc2ccccc21
",2.2801,0.7532509214309999,3.804018099497206
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)Nc1nnc(C2CC2)s1
",3.66392,0.594435819908,2.4135046600628733
"O=C(NC1CCCCC1)/C(=C/c1ccccc1Cl)NC(=O)c1ccco1
",4.1528,0.7442953840500001,2.2707476433098144
"C[C@H]1CC(C(=O)N2CCC[C@H](C)[C@H]2C)C[C@@H](C)O1
",2.837,0.7138847420710001,3.764130030133789
"C[C@@H](O)CCC(=O)Nc1cccc(-c2nncn2C)c1
",1.5816,0.8749622029340001,2.6742694157613456
"COc1cccc2cc(-c3csc(NC(=O)COc4ccccc4)n3)oc12
",4.5824,0.506482803386,2.135641833308324
"CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c12
",4.4324,0.370206652847,2.589556813605313
"[NH3+]C[C@@H]1CC[C@@H](C(=O)Nc2cccc3c2CCCC3)O1
",1.2934,0.882737418044,3.597468036674366
"Cc1cc(NC(=O)NCc2nccn2Cc2ccccc2)c2ncccc2c1
",4.1097199999999985,0.533585707682,2.228472647852156
"CC(C)[C@@H](C)NC(=O)CS(=O)(=O)Cc1ccc(F)c(F)c1
",2.0403,0.8766750319359999,2.707980817225653
"C[NH+](C)CCSc1nc2ccccc2cc1C#N
",1.3430799999999998,0.8508001339460001,3.2975566024625027
"Cc1cc(C)c(NC(=O)N[C@@](C)(CO)C2CC2)c(C)c1
",2.89436,0.785122190309,3.0170020303166023
"CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(-c4ccco4)nn3-c3ccccc3)n2)o1
",4.7372,0.337282605945,2.5908873861293102
"C=CCn1c(SCC(=O)NC2CCC(C)CC2)nc2ncccc2c1=O
",2.7645,0.476576715833,2.4677881173222893
"CC(C)(C)Oc1cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)ccn1
",1.60676,0.92001220279,3.699005707039767
"Cc1nc(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)c(-c2ccccc2)s1
",4.08712,0.5724469847479999,2.8900625335218013
"CN(C)C(=O)c1cccc(OCC(=O)N(Cc2ccccc2)C2CC2)c1
",2.9584,0.762449813637,1.9554126296111851
"CN(C(=O)Cc1c(F)cccc1Cl)[C@H]1CCc2ccccc21
",4.1675,0.799457710932,2.5978303983294406
"CC1(C)C[C@@H]1n1c(SCC(=O)[O-])nc2cc(Cl)c(Cl)cc21
",3.1561,0.788663985407,3.522407405637243
"Cc1cc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1
",3.83742,0.417932237451,2.2432570846779893
"CCN(Cc1cccc(NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c1)C(C)=O
",2.252,0.815495450952,2.7045556373060955
"CC(C)N(C(=O)/C=C/c1ccccc1)C1CCOCC1
",3.1158,0.778648144788,2.3121627589541887
"C[C@@H](NCCOc1ccc([N+](=O)[O-])cc1)c1cnc2ccsc2c1
",3.9341,0.38591988867,2.762847580594995
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C[C@@H]1CO1
",-0.8634,0.608882509275,5.668857899388164
"CC1(C)NC(=O)N(Cc2ccc(N)c(F)c2)C1=O
",1.2383,0.620303515475,2.2624154259919145
"O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCc1cccc(F)c1
",2.5756,0.652750517385,2.2951281441440265
"CCN1C[C@@H](C(=O)NCCCc2ccccc2F)CC1=O
",1.7429,0.818178376714,2.4674854136461817
"C[NH+](C)CCOC(=O)CC12CC3CC(CC(C3)C1)C2
",1.2806,0.768800277977,4.63876638542567
"Cn1c([S-])nnc1CCCOc1ccc(Cl)cc1
",2.3859,0.6238771119200001,2.705782846806395
"CCn1cc(C[NH2+]CC2(N3CCSCC3)CCCCC2)cn1
",1.7181,0.872820568757,3.6794772033406034
"Cc1ncccc1C(=O)N1CCCN(CCC[NH3+])CC1
",0.16992000000000002,0.874880449746,2.6260404917477125
"O=C(NCC(F)(F)F)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1
",1.798,0.882116989181,2.3855798079918693
"COc1ccc(CNC(=O)CSc2nnnn2C2CCCC2)cc1F
",2.3444,0.7595014783059999,2.224697390022797
"O=C(C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1cccs1
",1.851,0.6547564847330001,3.1207124979350898
"Cc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ccc1C(N)=O
",1.15242,0.632789450358,3.3196844558795515
"CCOc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C
",4.3010199999999985,0.7289927356479999,1.857373941113764
"CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O
",2.8657,0.667129388685,2.528411449953144
"COC(=O)c1c(NC(=O)C[NH+]2CCC(C)CC2)sc(C(N)=O)c1C
",0.19532,0.673615327184,3.5906167093154626
"CC[C@H](CSC)N(C)C(=O)C[C@H](C)c1cccc(F)c1
",3.9193,0.734693362764,3.28948368654174
"O=C1[C@@H](NCc2ccc(-n3ccnc3)cc2)CCCN1c1ccccc1F
",3.2966,0.74271443374,2.7314132586580624
"CCC[NH2+][C@H]1[C@@H](C[NH+]2CCC[C@@H]2CC)C(C)(C)OC1(C)C
",0.9893,0.7632423627889999,6.184636905788115
"Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)o1
",4.45532,0.581146936167,2.2838073876218417
"COCCn1c(C)cc(C(=O)CN2CCC[C@H](N3CCCC3=O)C2)c1C
",2.02084,0.700894763506,2.903469968180701
"O=C(N/N=C/c1ccc(OC(F)F)cc1)c1ccncc1
",2.4469,0.679286894442,2.06257362043217
"CN(CCC#N)C(=O)CC[NH+]1CCC[C@H]1c1ccncc1
",0.56358,0.8476166551180001,4.515469973120934
"O=C(NNC(=O)c1cccc(Cl)c1)C1=NN(c2ccccc2)C(=O)CC1
",2.2840000000000003,0.8134322139110001,2.187506412540584
"O=C(NC[C@]1(O)CCCc2ccccc21)Nc1ccc(-c2cc[nH]n2)cc1
",3.4223,0.5614291902440001,3.1445474358732524
"CC(=O)Nc1ccc(CNC(=O)COCC[NH3+])cc1
",-0.4803,0.6043496461410001,2.44612876935906
"O=C(NCc1cc(=O)[nH]c2ccccc12)N(Cc1ccccc1F)C1CC1
",3.5414,0.7091707513750001,2.2409513364633966
"CC[C@@H](Cc1ccccc1)N(C)c1ccc([N+](=O)[O-])cn1
",3.4473,0.589518156201,2.738236391481905
"CCCC(=O)NCC(=O)Nc1ncc(CC)s1
",1.5603,0.8174425679620001,2.159715027012405
"O=C(Cc1cc2ccccc2[nH]c1=O)OCc1cccc(F)c1
",2.9531,0.746609792157,1.9897125002465612
"Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)c1
",4.64034,0.5270232191659999,2.963969740265453
"Cc1cc(C(=O)N2CCOc3ccc(CN4CCOCC4)cc3C2)c2cccc(C)c2n1
",3.71864,0.614882287794,2.4106704272594595
"O=C(Nc1ccc2[nH]ccc2c1)C(=O)N1CCO[C@H](c2cccc(F)c2)C1
",2.8456,0.679331244766,2.8870438256567894
"CCOC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1
",3.6425,0.619240909746,1.9234948025596328
"CC(C)(C[NH2+]C[C@@H](O)C1CC1)C(=O)[O-]
",-1.9032,0.559307114238,4.892802887380727
"Cc1ccc(C[C@H](C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)s1
",2.9079200000000003,0.498453424401,2.692740274259963
"CCn1c(C2CCN(C(=O)NCCc3ccc(OC)cc3)CC2)n[nH]c1=O
",1.7316,0.812764845908,2.3016730147850755
"COc1ccc(Br)cc1COC(=O)c1cccs1
",3.8762,0.7739233698219999,1.9381303581186116
"Cc1sc2nc(CS[C@H](C)C(=O)Nc3cccc(Cl)c3F)[nH]c(=O)c2c1C
",4.65434,0.595653767029,2.9464523175806647
"COC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccnc(OC2CCC2)c1
",2.7574,0.787298931048,2.837110315060773
"CCCCn1c(N)c(N(C)Cc2ncc(CC)o2)c(=O)[nH]c1=O
",1.1057,0.800409713256,2.797728783962846
"CNC(=O)[C@@H](C)CN(C)C(=O)c1ccc(COC)cc1
",1.2871,0.8624683485439999,2.528270148362079
"Cc1cc2c(cc1C)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)CC(=O)N2
",4.33914,0.629787372425,2.857820865871215
"Cc1cc2c(cc1C)N1C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C1S2
",3.67381,0.478136276354,3.0968948740790445
"CCOc1ccc(CNC(=O)N(C)Cc2ccc(Cl)nc2)cc1OC
",3.4839,0.7478739039740001,2.090336950462357
"Cc1ccc([C@@]2(C)C[NH+]=C(N)N2CC[NH+](C)C)c(C)c1
",-1.62596,0.656078684951,4.920195789387719
"COCCCOC(=O)/C=C/c1cccc2ccccc12
",3.4327,0.448579228762,1.9421524001659751
"Cc1cc(=O)n2ncnc2n1C[C@@H](O)c1cc(Cl)ccc1Cl
",2.23982,0.79627494606,3.1284123045247783
"COc1ccc(OC(=O)COc2ccc(Cl)cc2Cl)cc1
",3.9864,0.593780115116,1.6964947286459893
"C=CCN(CC=C)C(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",3.5795,0.778499758088,3.2787878074208603
"C[NH2+][C@H](C)c1ccnc(Oc2ccc([N+](=O)[O-])cc2F)c1
",2.1754,0.6782498695739999,3.523273216550467
"CCN(C[C@H](C)C#N)C(=O)CNc1ccc(OC)c(Cl)c1
",2.76868,0.8360439242829999,2.7493215901369528
"CC(=O)N1CCc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc21
",2.3491,0.691671544099,2.3041022729738323
"Cc1cc(NC(=O)N2CC[C@H](C)[C@@H](O)C2)ccc1F
",2.36872,0.82019701794,2.8483733435505587
"C[C@H](Br)C[C@H](C)Cc1nc2ccccc2n1C
",3.9254,0.755378837016,3.108524162025228
"COc1cc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)ccc1N1CCCC1=O
",3.2151,0.723833213583,2.474288092668539
"CCOCCCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCC3=O)nnc12
",3.0746,0.560521815586,3.0683584788298846
"COc1ccc2cc([C@@H](C)C(=O)Nc3ccccc3CO)ccc2c1
",4.0829,0.710962447188,2.4062457480494146
"CC(=O)c1cccc(S(=O)(=O)NCC2C(C)(C)C2(C)C)c1
",2.8497,0.844539784956,2.3825282358167854
"N#Cc1cccc(CN[C@@H](c2ccccc2)c2ccncc2)c1
",3.83248,0.7542879537780001,2.4523969162913843
"CCCn1c(=O)oc2cc(NC(=O)c3ccccc3Br)ccc21
",4.0193,0.7225238054440001,2.0434408380625904
"CS[C@@H]1CCC[C@H]1NC(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1
",1.8243,0.827302658389,3.4382882300549777
"O=C(Cn1nc2n(c1=O)CCCCC2)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.9029,0.78866351784,4.631896308466097
"CC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)NC1C(C)(C)C1(C)C
",1.034,0.8563794848690001,4.3141216955915125
"Cc1[nH]c2ccccc2c1CC(=O)N1Cc2cnc(CC(C)C)nc2C1
",3.54972,0.765523830383,2.608113273247445
"CC(=O)N1CCN(c2cccc(Cl)c2)C(=O)[C@H]1C
",1.9236,0.783843331805,2.5843489521703016
"CN(C)c1ccc(NC(=O)NC[C@@H](O)C(F)(F)F)cc1Cl
",2.4507,0.796151457323,2.8171640340088704
"CCCN(CC(F)F)C(=O)NCCc1ncnn1C
",1.0443,0.8196172158789999,2.7675063399742204
"CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1
",4.45394,0.5286137241309999,3.301553236105687
"CNc1ncc(Br)cc1S(=O)(=O)N1C[C@H](C)[C@@H](C)C1
",2.1623,0.912471698899,3.427302807525497
"CCOC(=O)N1CCC(NC(=O)NCC2CC2)CC1
",1.3165,0.817303192683,2.053404821608696
"O=C(C=C1CCSCC1)N[C@H]1CCN(CC(F)(F)F)C1=O
",1.7192,0.811360387517,3.694655179415189
"CC[C@@H]1C[C@@]1([NH3+])c1ccncn1
",0.3437,0.700559943637,4.615968276087552
"CCOC[C@@H]1CC[NH+](Cc2ccc3ccccc3n2)C1
",1.6761,0.902647834099,4.14470141796286
"COc1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
",2.9118,0.6736743436779999,2.5674383078897147
"CN(C)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
",2.5777,0.866656275824,1.806489781405423
"CCOC(=O)c1cc(C)nc(Sc2ccc(C)cc2)c1C#N
",3.89802,0.774907351976,2.263939498422572
"Cc1ccc(NC(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)c(F)c1
",3.99062,0.700450266497,2.653083703834163
"Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
",4.57361,0.611248755937,2.1498471926072504
"Cc1nn(CCO)c(C)c1C[NH+]1CCC(Cc2cccc(F)c2)CC1
",1.66894,0.842410475799,3.4974800552448984
"Cc1sc2c(C)ccc(C)c2c1S(N)(=O)=O
",2.47396,0.8499626384360001,2.606411112710969
"COc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc([N+](=O)[O-])cc3)N(C)C2=O)cc1OC
",2.903,0.36028657038,2.5060170067698184
"N#Cc1ccc(CNC(=O)c2c[nH]c3nccc(Cl)c23)c(F)c1
",3.15708,0.7637336091079999,2.5067011930921765
"COc1cn(CC(=O)Nc2cc(C)cc(C)c2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O
",2.66344,0.5587821797720001,2.563820356495622
"Cc1cnc(NC(=O)c2cn3c(C)cccc3n2)s1
",2.65994,0.7769593424310001,2.4281643281399017
"Cc1ccc(CC(=O)N2CC[NH+](C3CCCC3)CC2)cn1
",0.60222,0.901011578005,3.5819376935721454
"O=C(c1cc(=O)c2ccccc2o1)N1CC[C@@H](CSc2ccccc2)C1
",4.0474,0.630934648025,2.678814949046988
"Cc1nn(C(C)C)c(C)c1NC(=O)c1nn(C)c2ccc(Cl)cc2c1=O
",3.2334400000000003,0.751657802469,2.508503775177946
"CCC(CC)[C@H](O)C(C)(C)[NH+](C)C
",0.7066,0.6636554883720001,4.508988494005108
"CN1CCO[C@@H](CNC(=O)[C@@H]2CCCC[C@@H]2C[NH3+])C1
",-0.5185,0.7510198017899999,3.975060213568362
"C[C@@H]1CCC[C@H]1Nc1ncccc1S(=O)(=O)N1CCCCC1
",2.8567,0.918460485756,2.996427512073323
"Cc1csc([C@H](Cc2ccsc2)NC(=O)c2ccc(=O)n(C)c2)n1
",2.92552,0.755038547616,3.0407542007012323
"CC(C)(C)c1ccc(C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
",3.7626,0.8522630783399999,2.456393405227015
"CC(C)C[C@H](CNC(=O)Nc1cccc2cnccc12)[NH+](C)C
",1.9155,0.76713563617,3.5247709688931925
"CC[C@H]1CS/C(=N\c2ccccc2Oc2ccccc2)N1
",4.5814,0.8570251114280001,3.1972707608304365
"COc1cccc2cc(C(=O)N3CCN(c4c(C)nn(-c5ccccn5)c4C)CC3)c(=O)oc12
",2.9615400000000003,0.429127375666,2.6031306562612397
"CCC[NH2+][C@@H](c1c(F)cccc1F)[C@@H]1CN(CC)CCO1
",1.7,0.8729956380830001,4.120835501152223
"Cn1cc[nH+]c1CCN[C@@H]1CC[C@H]([NH3+])C1
",-0.8657,0.69877510169,5.490778648594646
"CN(c1nc(C(F)F)nc2ccccc12)C1CCS(=O)CC1
",2.9147,0.862927760218,3.098771744283532
"O=C(Cc1c(F)cccc1Cl)N[C@@H](CO)c1ccco1
",2.4644,0.89040760968,2.7127098003767305
"COC(=O)c1ccccc1NC(=O)Cn1nc(C)c2nn(-c3ccc(Cl)cc3)c(C)c2c1=O
",3.27774,0.445397810173,2.3873034199800607
"COC[C@H](C)OC(=O)COc1cc(F)ccc1F
",1.9217,0.7372911426150001,2.5640233634732823
"Fc1ccc2c(Cl)ncnc2c1
",2.4223,0.585119693949,2.053015769552633
"O=C(C[C@H]1CSc2nccc(=O)n21)N1CCc2ccccc21
",1.8695,0.7994631229420001,3.0686437357984233
"COc1cccc([C@H]2C[NH+]=C(N)N2C2CCCCCC2)c1
",1.17,0.831328407088,3.4391096169505198
"CSc1ccccc1NC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C
",4.0928,0.696855443144,2.7902288466409626
"CCc1ccc(Cn2c(CNS(=O)(=O)c3ccccc3Cl)nc3cccnc32)cc1
",4.1739,0.44923018035,2.2252454101979406
"Cn1c[nH+]c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1Cl
",0.7340000000000001,0.829224949929,5.116010569290193
"C[C@@H](Sc1nncs1)C(=O)Nc1cccc(C(F)(F)F)c1
",3.6762,0.8439135142219999,2.7084008027573647
"CCC(CC)c1nnc(NC(=O)c2cc3c(s2)CCCC3)s1
",4.6343,0.8277937094769999,2.5442750055384056
"Cc1cccc(C)c1OC1CN(C(=O)c2ccc3nccn3c2)C1
",2.85454,0.739610393521,2.465201356026217
"C[C@@H](c1cccc(N)c1)N1C(=O)CC2(CCCCC2)C1=O
",3.0392,0.663563833941,3.4303861377598053
"CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
",3.8119,0.7117951821899999,3.162437325853932
"C[C@H](NC(=O)NC1(c2ccccc2)CCC1)c1nc(C2CCCCC2)no1
",4.5569,0.775121653248,3.002094713230754
"COCCNC(=O)[C@H]1C[C@@H](c2ccc(F)c(C)c2)CN(C(=O)c2ccccc2)C1
",3.14262,0.7505381065469999,2.889215739500795
"COCCn1c(C)cc(CN2CCN(C(=O)C(=O)N3CCCC3)CC2)c1C
",1.01794,0.730263479079,2.4442018727691948
"CCc1nsc(Nc2ccc(SC)cc2)n1
",3.5660000000000003,0.8226284219840001,2.3673558332078635
"CCc1nn(C)cc1NC(=O)N(C1CC1)[C@H](C)CS(C)(=O)=O
",1.4119,0.864446232698,3.4651301416339666
"O=C(NOCc1ccccc1)c1ccc(=O)n(Cc2ccccc2)n1
",2.1532,0.703121796899,2.0228438599911818
"C[C@@H](C(=O)N1CCOC[C@@H]1C1CC1)n1c(=O)oc2ccccc21
",1.7929,0.872015260836,3.328199498443663
"COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1
",4.5546,0.355951089686,1.9596975497562443
"Cc1ccc(NC(=O)[C@H]([NH3+])Cc2ccccc2)cc1Cl
",2.4401200000000003,0.892060816647,2.7376823278492584
"Cc1c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2cc(=O)n1-c1ccncc1
",2.82652,0.598511336604,2.521055136501671
"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(C)cc2)cc1
",2.8555200000000003,0.885705008782,2.454117477845257
"O[C@H]1CO[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H]1O
",1.4016,0.64027087324,3.8882272869133416
"Cc1cc(NC(=O)[C@@H](NC(=O)C2CCC(C)CC2)C(C)C)ccc1Br
",4.663119999999998,0.710192862274,2.500928288996453
"Cc1nc(-c2cccc(CNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)c2)n[nH]1
",2.60852,0.850513514058,4.1309250573979845
"Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4)c3)nc2c1
",5.23844,0.442931108655,2.1797811402422624
"C[C@@H]([NH2+]Cc1cn2cc(Cl)ccc2n1)[C@@H](C)n1cccn1
",1.8973,0.787312004537,4.288423050044009
"O=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
",3.8518,0.3790858360760001,2.497534354399317
"CCC[C@H](C[NH2+]C1CC1)c1ccccc1Cl
",2.9495,0.777730308349,3.7374300078061533
"C[C@H](CC[NH2+][C@@H]1CCOC2(CCC2)C1)CCC(=O)[O-]
",0.2078,0.736057423173,5.4274072785985314
"Cc1cnc(N2C(=O)[C@@H](C)S[C@H]2c2cccs2)s1
",3.68012,0.824244322693,3.6778665750607686
"Cc1cc(C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)ccc1-n1cncn1
",0.53472,0.8157136839460001,3.4727704160267203
"COc1cccc(SCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c1
",3.6446,0.590385593441,2.2773286746480057
"O=C(COc1ccc(I)cc1)NC1CCCCC1
",3.1189,0.8284720610359999,1.825103295814401
"COc1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccccc4OC)C3=O)NN2C(C)=O)cc1
",2.0388,0.543283462896,3.0672452868860387
"COc1ccc([C@H](NC(=O)NC2CCOCC2)C2CCOCC2)cc1
",2.6411,0.8553407888510001,2.7681498813847263
"Cc1ccc(CN(C(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
",4.27572,0.641333728026,3.023866526879395
"NC(=O)NC(=O)OCCCN1CCc2c(Br)cccc2C1
",2.0022,0.8126976167899999,2.466357310132299
"CCN(CC)c1ccc(NC(=O)[C@@](C)([NH3+])CC)cc1
",1.8819,0.829098061911,3.1482660415931982
"CC(C)[C@H](C#N)OC(=O)CCC(=O)c1ccc2c(c1)CCCC2
",3.61968,0.578771373059,2.9840959688931936
"CCC(C)(C)NC(=O)C[NH+]1CCSC(C)(C)C1
",0.7015,0.792805691998,4.7572527296829925
"C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3OCC)c(=O)c21
",1.9054,0.718177668883,2.6505958601446498
"COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c(OC)c1
",3.0291,0.513899778321,2.064852724798982
"COc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1CN1CCOCC1
",2.47948,0.527105141789,2.4550138515770783
"CC[NH+]1CCN([C@@H]2CCC[C@H]2C#N)CC1
",-0.10092,0.7080909723559999,4.989560759506992
"COc1ccc(N2C[C@H](C(=O)Nn3cnc4c(cnn4-c4ccccc4)c3=O)CC2=O)cc1
",1.714,0.505682107273,2.9181559381798263
"CN(Cc1cccc(Cl)c1Cl)C(=O)[C@@H]1Cc2ccccc2C(=O)O1
",3.7335,0.757694457526,2.73975562232614
"CS(=O)(=O)[C@H]1CSCCN1C(=O)c1cc(F)c(F)c(F)c1
",1.6636,0.7756709869249999,3.08718570234054
"Cc1occc1C(=O)/C(C#N)=C/c1csc(Br)c1
",4.2019,0.464172137417,2.9007286567611437
"Cc1cccc(C(=S)N2CCC(C)CC2)c1
",3.40242,0.670290206056,2.007514629194485
"C[C@@H](Oc1ccccc1)C(=O)Oc1cccc(F)c1
",3.1986,0.615928683482,2.158239193931056
"CCCC(=CC(=O)N1CCCC[C@H]1c1ncon1)CCC
",3.6498,0.730741464975,3.515441306736143
"Cc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c1
",4.79944,0.664605802582,2.1824691427681024
"O=C(NC1CCCC1)[C@@H](c1cccnc1)N(C(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCO2
",4.3056,0.508678966876,3.0113498976081092
"COc1ccc(-c2noc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5)CC4)C3)n2)cc1
",3.3104,0.583525862121,2.721549508863077
"CN(CCCC(=O)[O-])C(=O)c1ccc(Br)o1
",0.6442,0.8116578602860001,2.9265209261533407
"C[C@@H](C(N)=O)N1CC[NH+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC1
",0.71158,0.755121695474,3.701697923274329
"Cc1cc(C)cc(CS(=O)(=O)CC(=O)NCc2ccccc2C)c1
",2.84306,0.869273956247,2.119834901892116
"C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
",3.7209,0.631335732818,2.72704257785594
"CN(C)C(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)cc1
",3.0944,0.827152358774,2.5440204413487884
"Cc1cc(C)n(-c2ccc(NC(=O)N[C@H](C)[C@@H](C)CO)cc2F)n1
",2.76664,0.7820633911750001,3.0959464939568875
"Cc1cc(NC(=O)NCCO)ccc1F
",1.24792,0.7140314998299999,1.7923106047326218
"C[C@@H](CC[NH+](C)C)NC(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1
",1.0811,0.86414307918,4.0510701936587035
"COc1ccc(OC)c(NC(=O)[C@H]2CCCN(c3ncccn3)C2)c1
",2.3489,0.899655731581,2.471992768634463
"O=C(NCc1cccs1)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.87,0.84712830458,3.2287985732150446
"Cn1cc(C(=O)N2CCOCC2)c(-c2ccc(F)cc2F)n1
",1.8377,0.8560569803210001,2.2212739775341515
"CC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
",4.6132,0.6100930696419999,3.141568960102864
"COC(=O)c1cccc(N2CCC([C@@H](C)O)CC2)n1
",1.4654,0.8458412901119999,2.7160658025425697
"CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(=O)n(CC)c2)C1
",1.8917,0.8369191973800001,3.0711026160472112
"COc1ccccc1COC1CC[NH+](Cc2cccc(Cl)n2)CC1
",2.5077,0.814515105775,3.4014242325614483
"COC[C@H](C)NC(=O)C[NH+]1CCC2(CC1)OCCO2
",-1.4407,0.681493073045,4.859208931517081
"CCC[NH2+][C@H](COC)c1cc(C(F)(F)F)ccc1F
",2.5054,0.7950607842899999,3.8500461320909354
"COC(=O)c1ccc([C@H](C)OCCc2scnc2C)o1
",3.15142,0.75550434079,3.193166393783324
"Cc1ncc(C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)s1
",0.76822,0.901513893984,4.3806330434660286
"Cc1ccn(C)c(=O)c1NC(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1
",3.08562,0.868233555153,3.366179690707225
"Cc1c(C(=O)NC[C@H](C)Nc2ccccc2)cccc1[N+](=O)[O-]
",3.13362,0.625161036323,2.43402938235473
"C=CCNC(=O)c1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1
",2.87114,0.7842555014020001,2.2766365204575774
"O=C(C[NH+]1CCCN([C@@H]2CCC[C@H](C3CC3)C2)CC1)N1CCCC1
",1.1682,0.846265860124,4.361039824949613
"CS(=O)(=O)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1
",3.3096,0.831564786438,2.5955956588753466
"C=C(C)CC(C)(C)[C@@H]1CC[C@H](C)CC1=O
",3.9841,0.618616769223,3.7516039685341
"COc1ccc([C@H]2C[C@H](C(=O)N3CCCC[C@@H]3C)N(C)S(=O)(=O)N2)cc1
",1.6758,0.8709920111759999,3.6016606313023773
"O=C([O-])CNc1ccccc1C(=O)N1CCCC1
",0.0844,0.839942055223,2.2744072811955363
"CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cccc(F)c2)cc1
",3.54808,0.5013840300810001,1.9987545328799392
"CC1(C)CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1
",4.3356,0.7900960738249999,2.2207429685416877
"C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)C1=O
",2.406,0.250541930384,3.022757318758388
"CN(C)c1cccc(C(=O)N2CCSc3ccccc32)c1
",3.5051,0.8283264826469999,2.135196697355246
"COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCSCC2)C12CCCC2
",2.7606,0.7914678037139999,3.6840593226116503
"CSCC(=O)NNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]
",-0.838,0.509729118925,3.5580090868772967
"C[C@H](Oc1ccccc1Br)C(=O)N/N=C\c1cc(Cl)ccc1[N+](=O)[O-]
",3.9283,0.41564520148,2.7152218656244287
"COCCN(Cc1ccccc1)C(=O)N[C@@H]1CCCc2c1cnn2C
",2.6557,0.8746616237129999,2.8157504609421546
"C[C@H](NC(=O)NCc1ccccc1)c1ccc2ccccc2c1
",4.4002,0.705297484481,2.1040809609999656
"Cn1ncnc1NC(=O)NCCCCC1CCCC1
",2.2971,0.776473304876,2.489594957510532
"CC[C@@H](C)CN(CC)c1ncc(Br)cn1
",3.1115,0.813701080248,3.044513863269241
"Cc1c(C(=O)Nc2cccc(COCC3CC3)c2)cnn1-c1ccncc1
",3.75462,0.674555029782,2.2398295121338787
"O=S1(=O)C[C@H](S(=O)(=O)[O-])[C@H](S(=O)(=O)c2ccccc2)C1
",-0.8289,0.688767798399,3.6197182293574137
"COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)o2)c1C
",4.31294,0.258035051725,3.066112268492714
"CCCC1(C[NH2+][C@@H](C)c2ccc(-n3cnnn3)cc2)CC1
",1.867,0.8504103054209999,3.8116636144284506
"C[C@H](C[NH+]1CCCCC1)[N-]S(=O)(=O)c1[nH+]cn(C)c1Cl
",0.0123,0.8533783744490001,6.0585693558212865
"C[C@@H]1CCC[NH+](CCNC(=O)Nc2ccc[nH+]c2N2CCCC2)C1
",0.5372,0.750781994348,5.021912563272188
"O=S(=O)(CCc1ccccc1)Cc1cc(Cl)c2c(c1)OCCO2
",3.2687,0.814603371201,2.2669439687780297
"O=S(=O)(NC[C@H](c1ccccc1)N1CCOCC1)c1ccc2ccccc2c1
",3.1916,0.685001940187,2.47779391764581
"Cc1cc(=O)n(C)cc1NC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C1
",2.27932,0.8898106525730001,3.126813747655442
"C[C@H](C[C@H]1CCCCC[NH2+]1)[NH2+]CC1CCCC1
",1.0246,0.729483989798,5.184131088375472
"CCc1c(C)nc(N)nc1N1CCC([C@@H](O)c2[nH+]ccn2C)CC1
",1.03222,0.884593579114,4.051823360558057
"N#Cc1ccc(N2CCN(c3ncc(Br)cn3)CC2)nc1
",1.83238,0.8328662926829999,2.326681703660416
"CNC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1OC
",3.23392,0.904504756465,2.887371669338936
"C[C@@H]1C[C@H](NC(=O)C2CCC(C(N)=O)CC2)CC[NH+]1Cc1ccccc1
",1.0303,0.7454162771439999,4.103899040865788
"C[NH+]1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CSCC4)C[C@H]1C(=O)[O-]
",-0.9538,0.7602084159520001,4.587513818551212
"CC(C)(C)OC(=O)C1CCC(NC(=O)N[C@@H]2CCc3c(F)cccc32)CC1
",4.0127,0.7555237502609999,2.881037648141996
"CCc1cc(OC)c(O)c([C@@H]([NH3+])CO)c1
",0.2385,0.6849504853030001,3.5610154204925064
"Cc1c([C@H](C)NC(=O)c2cn3cccnc3n2)cnn1-c1ccccc1
",2.71442,0.613371012241,2.8879362526907126
"O=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(F)c1
",3.8806,0.571898417927,2.857648606846736
"Fc1cc(CC[NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)c2c(c1)COCO2
",2.8369,0.739844828671,3.9025436481419966
"C[C@H](CCO)SCc1cccc(NN)n1
",1.3713,0.511002318518,3.112199925987012
"CCN(CC(=O)Nc1cccc(OC)c1)C(=O)[C@@H]1C[C@H]1C
",2.1382,0.876101178644,2.6757669771695145
"O=C(CC[C@@H]1CCCO1)Nc1cc(Cl)ccc1Oc1ccccc1
",5.03,0.7653904801189999,2.3538796111731135
"Cc1cccc(-n2ccnc2SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)c1
",5.3052199999999985,0.362315412991,3.1152853882157547
"O=C(CSCc1cccc(Cl)c1)N/N=C\c1c(F)cccc1Cl
",4.516,0.573250111435,2.1954226132105195
"CC[C@@H](C)C[NH+]1CCC[C@@H]1C(=O)Nc1nccs1
",1.175,0.8525502409190001,4.801255956970904
"C[C@H](NC(=O)Cc1c[nH]c2ccc(F)cc12)c1nc[nH]n1
",1.845,0.6886156852590001,3.2805713067361437
"O=C(Nc1ccccc1OCC(F)(F)F)C1CCN(C(=O)Nc2ccccc2)CC1
",4.5103,0.7137717451700001,2.0454398245933945
"COc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3ccc(F)cc23)cc1
",3.385,0.751706482032,2.5556964883786812
"COc1ccc(F)cc1C(=O)N(C)C[C@@H](O)C1CC1
",1.6772,0.8898654089920001,2.6802660415931983
"CCc1ccccc1CNC(=O)C[C@@H]1SC(N)=NC1=O
",1.212,0.864124822905,2.7591661190580488
"CC(C)(C)OC(=O)NNC(=O)c1cccnc1
",1.2511,0.7287213213220001,1.9801909965562758
"COC(=O)[C@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(F)c(F)c1
",2.75644,0.62729826242,2.831753296168973
"CC(C)(C)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2C(F)(F)F)CC1
",1.8535,0.744587414845,3.4048511462426587
"Cc1ccc(-c2nc(C[S@](=O)[C@@H](C)C(=O)Nc3cc(C)on3)cs2)cc1
",3.69084,0.675738296139,3.33233394541902
"C[C@H]1CN(C(=O)NCc2ncc(-c3ccccc3)o2)C[C@@H](C)O1
",2.6604,0.941762673496,2.988452419368892
"C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1
",1.9416,0.452855991218,4.174792017865982
"O=C1[NH+]=c2ccccc2=C[C@H]1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
",0.8682,0.628936967905,3.5121291609026297
"O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1C(F)(F)F
",3.5125,0.511474450403,2.670723022026383
"COc1ccc(OC)c(C[NH2+]Cc2ccc(-c3ccccc3F)s2)c1
",3.835,0.67473339965,2.880955082330489
"O=S1(=O)N=C(ON=C2CCCCC2)c2ccccc21
",2.4722,0.7404303512620001,2.9571040484196214
"CCc1nc(C)c(C(=O)[O-])c(SCc2cnc(Cl)s2)n1
",2.11312,0.619994074267,3.2907194317550745
"Cc1cnn(C[C@H]2CCCN2C(=O)c2cccc(-n3ccc(C)n3)c2)c1
",2.99044,0.720125945459,2.9341048680753268
"Cc1ccc([C@H]2CN([C@@H]3CCOC3=O)CCO2)c(C)c1
",1.99224,0.777843482632,3.2676278160963954
"COc1ccc(NC(C)=O)cc1NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O
",3.5563,0.7936335227529999,2.784424402696993
"CC(C)(C)[NH2+]C[C@H]1CCCN(CCSc2ccccc2)C1
",2.8526,0.8095191192769999,3.4049859221207592
"CN(c1ccccc1)C1CCN(Cn2ncsc2=S)CC1
",3.23239,0.7947081141779999,2.663538197985762
"COc1cccc2cc(C[NH+](C)[C@@H](C)C(=O)OC(C)C)oc12
",1.7962,0.8327883026690001,4.00094970987552
"Cc1cccc(NC(=O)C(=O)NCC2CCC2)c1C(=O)N1CCCC1
",2.08582,0.825275025976,2.1499545328799385
"N#C[C@@]1(N)CCC[C@H]1CCO[C@@H]1CCCc2ccccc21
",3.49188,0.899815958038,3.899513066180093
"COc1ccccc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1
",4.205,0.8791121992450001,2.176170316420663
"COc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
",2.0158,0.735780216295,3.0542287715370553
"Cc1[nH+]ccn1CCNC(=O)CCn1c(C(F)(F)F)cc2cccnc21
",2.18562,0.7289958050550001,3.4304415021085504
"Cc1ccc([C@H](CNC(=O)COc2ccccc2)N2CCOCC2)o1
",2.15652,0.836665052192,2.5722021469274026
"CC(C)CCC(=O)Cc1nc(C(C)(C)C)cs1
",3.9884,0.766123416584,2.520475812609787
"O=C(NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1)C1CCCCC1
",3.5526,0.826707606054,2.851603433437805
"C[C@H]1CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C[C@@H](C)O1
",1.11608,0.760491463805,2.9004663667821116
"O=C1CCCN1c1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.5279,0.887660984586,3.8755212182499417
"CCCn1/c(=N/C(=O)C2=C3C(=O)N=CN=C3O[C@H]2C)[nH]c2ccccc21
",1.489,0.91501796071,4.057328818179276
"Cc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)s1
",2.79442,0.6756012506579999,2.2909113356175066
"CO[C@H]1CCC[C@@H](OC(=O)CCn2cnc3ccccc3c2=O)C1
",2.2874,0.788189660636,2.992531129922929
"Fc1cc(F)c(CNc2ccc3c(c2)COC3)cc1F
",3.7462,0.83897702557,2.342685026160668
"Cc1nc2scc(C)n2c1/C=N/NC(=O)c1ccccc1O
",2.48214,0.575112969038,2.604606980015541
"O=C(NCCCOCC(F)(F)F)C1CCCCC1
",2.6519,0.7485799435160001,2.0598240413765296
"Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NCC(C)C)CC3)cccc2c1
",2.71612,0.848660305527,2.2582865772226377
"O=C(CNC(=O)c1cc(F)cc(F)c1)Nc1ccccc1COc1ccccc1
",3.9123,0.615220747638,1.93146955544152
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1c(C)c2ccccc2oc1=O
",2.81276,0.727063049155,2.890171997002737
"O=C1CCCC[C@@H]1CN1CCOCC1
",1.0779,0.671971026172,2.67035363784977
"CCOc1ccccc1[C@@H]1Nc2c(OC)cccc2[C@H]2C=CC[C@H]21
",4.9204,0.7760617224420001,3.258723780993572
"CCC[C@H](C)NC(=O)[C@@H](C)[S@@](=O)Cc1c(F)cccc1Cl
",3.4211,0.8136866274879999,3.439238498534623
"CN(C)C(=O)c1cccc(OS(=O)(=O)c2ccccc2)c1
",2.1561,0.814807293928,1.8387778379388011
"COc1cccc(C[NH+]2CCC(=O)N(Cc3cc(OC)cc(OC)c3)CC2)c1
",1.5298,0.792884377909,3.570820615582021
"CNc1nc([C@@]2(C)CCCO2)nc(C(C)(C)C)c1Br
",3.6039,0.878232505151,3.741657896796817
"C[C@@H]1CCc2c(cnc3nc(-c4ccc(Cl)cc4)nn23)C1
",3.5695,0.6728217444769999,2.8972596800022217
"CC[NH2+][C@H](c1ccc(C)s1)[C@H]1CSCCO1
",1.81292,0.897370818211,4.756548139073884
"COc1ccccc1NC(=O)C1(c2ccc(F)cc2F)CCCC1
",4.4239,0.861642938608,2.123958822089566
"O=C(N[C@H]1CC[NH+]2CCCC[C@@H]12)N[C@H]1CC=CCC1
",0.604,0.640391273372,5.112961806671093
"CC[NH+](CC(=O)Nc1c(C)cc(C)cc1Cl)[C@H](C)c1cccc(O)c1
",3.26694,0.727033767401,3.8675641499513786
"C[C@H]1CC[C@@H](C)[NH+]1Cc1cnc2ncccn12
",0.685,0.839369739187,4.986079945029352
"Cc1nc(C[NH+]2CC[C@@]3(CCCN(C(C)C)C3=O)C2)n[nH]1
",-0.08108,0.8435999658679999,5.251596199190227
"CCn1ncc(CNC(=S)Nc2ccc(Br)cc2)c1C
",3.46052,0.808724467862,2.1605157953914365
"COc1ccc2[nH]cc(C3=CC[NH+](Cc4nc(CC(F)(F)F)no4)CC3)c2c1
",2.5365,0.697992885249,4.153851000197406
"C[NH+](C)CCSc1ncccc1N
",-0.0996,0.684509820961,3.819766673085749
"CCN(C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1)C1CC1
",1.5828,0.924398609462,3.0105268738808637
"CNC(=O)c1cccc(NC[C@H]2CN(CC(C)C)CCO2)n1
",1.2099,0.8368490146240001,2.870219976493212
"COc1cc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)ccn1
",2.114,0.7944034242460001,3.5445658232535173
"CCNC(=O)NC(=O)CN1CC=C(c2ccccc2Cl)CC1
",2.2748,0.8958180048659999,2.262895069345566
"Cc1ncccc1-c1nn(C)c(N)c1-c1cccc(Cl)c1
",3.69312,0.763057909274,2.3084360585025743
"COc1cccc(CC(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1
",4.4758,0.6457700241100001,1.7614182695303278
"CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(C)c(Cl)c2)C1
",1.36012,0.7946675699760001,3.645678532252034
"Cc1csc(CS(=O)(=O)C[C@@H](O)c2ccc(Cl)cc2)n1
",2.75332,0.909455591795,2.8807234816954126
"CCc1noc(C)c1NC(=O)C(=O)NCC1(C)Cc2ccccc2C1
",2.40522,0.8367593351270001,2.8472112361766424
"O=C(COc1cccc(F)c1)NC1COC1
",0.7195,0.835074780828,1.962677706117564
"C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccnc1
",1.5462,0.632779273222,2.0533104023444637
"C[NH2+][C@@H]1CCCc2cc(OCc3nc(C)cs3)ccc21
",2.60112,0.93680369329,3.5869188663107967
"Cc1cccn2c(=O)c(C(=O)N3CCC3)cnc12
",0.84882,0.75746801073,2.122624656761145
"Cc1cc(NC(=O)C(=O)NC[C@H](C)c2cccs2)ccc1OC(C)C
",3.70212,0.750516249827,2.7263168489020213
"O=C(/C=C/c1cc2ccccc2o1)O[C@@H]1CCS(=O)(=O)C1
",2.1763,0.6436749748789999,3.0521559221207584
"CCC[NH2+]C1CCN([C@H]2CCS(=O)(=O)C2)CC1
",-0.3887,0.7775998472490001,4.21805330660607
"C[C@H](NC(=O)Nc1ccccc1CC(N)=O)c1ccc(Cl)cc1Cl
",3.9039,0.725061958406,2.4732680427415445
"Cc1cc(C)n(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)n1
",3.90464,0.578131988902,2.411765689199268
"O=C(CNC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NC1CC1
",3.5545,0.7268917437360001,3.4488501098535744
"Cc1ccc(N(C(C)C)S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
",3.31064,0.782466304816,2.236861026386432
"Cc1ccccc1CNC(=O)[C@H](C)SCc1nc(C)c(C)s1
",4.00646,0.837041616593,2.7424223927971614
"CC1(C)CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1
",1.6275,0.777570299675,2.8667417580336187
"Cc1cccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
",2.64132,0.6749784443469999,2.579907781263893
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)Cn1ccc2ccccc21
",2.4893,0.881227431306,2.898827943844415
"CCN(C(=O)c1cc2ccccc2c(Cl)n1)C(C)C
",3.7587,0.776515952793,2.247466103287831
"COc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1
",3.0494,0.508924881019,1.90471417595824
"COc1cc(C[NH+]2CCc3ccccc3CC2)cc(Cl)c1OCC(N)=O
",1.3964,0.8100710221549999,3.2688835435177146
"CN(Cc1nc2c(s1)CCCC2)C(=O)C(C)(C)NC(=O)c1cccs1
",3.2504,0.855902925227,2.7575356317810367
"O=C(Nc1nccs1)c1ccccc1/N=C/c1cccc([N+](=O)[O-])c1
",4.0542,0.409746026339,2.343562774638181
"COCOc1ccc(OC)cc1C[NH+]1C[C@H]2CCCC[C@@H]2C1
",1.8828,0.819736098026,4.107649181029366
"Cc1cc(F)ccc1NC(=O)CC[C@H]1CCC[NH+](Cc2cccs2)C1
",3.40942,0.795864340529,3.930344127326944
"C[C@@H](NCC[NH+]1CCCC1)C1CC[NH+](C)CC1
",-1.4321,0.5705651118330001,5.880228679447512
"OC1(C(F)(F)F)CC[NH+](CC2CCCCC2)CC1
",1.5388,0.7856373505519999,4.053523425991915
"C1=c2ccccc2=[NH+][C@@H]1[C@H]1Nn2c(CCc3ccccc3)nnc2S1
",-0.3983,0.6989238096789999,4.315021588865407
"CCC(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2cc(CC)ccc2CC)C1
",2.2671,0.7934340710430001,2.782913329613788
"O=C(NCc1nnc2ccccn12)Nc1ccn(Cc2ccccc2)n1
",2.2958,0.58061661579,2.2742786403128115
"CC(=O)NCC(=O)NCC(=O)NCc1ccc(-c2ccccc2C#N)cc1
",1.09378,0.691845297804,2.042945799894701
"Cc1c(CN2C(=O)N[C@@](C)(c3ccc(F)cc3Cl)C2=O)cccc1[N+](=O)[O-]
",3.66292,0.475590356754,2.8320374626836187
"CCCS(=O)(=O)[N-]c1ccc(C(=O)NCc2csc(=O)[nH]2)cc1
",2.1114,0.796196035353,3.567942417204603
"NC(=O)CCC[NH2+][C@@H]1CCOC2(CCCCC2)C1
",0.6972,0.722387165978,4.628076597416432
"CC[NH2+]CCN(C)C[C@H]1CCC[NH+]1CC
",-1.4313,0.529159525641,6.098490020943228
"Cc1ccc(NNC(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)nn1
",1.87002,0.7273910133210001,3.0061625411155024
"Cc1nc2ccccc2n1Cc1[nH]nc([S-])[nH+]1
",0.8360200000000001,0.6912216289740001,3.759623253740085
"Cc1cc(C)c(C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)c(C)c1
",1.03626,0.847225926028,3.744206763464817
"CCc1cccc2c(CC(=O)NCc3nc(-c4ccccc4)no3)c(C)[nH]c12
",3.94762,0.516998072496,2.3180656643207818
"O=C1C[C@]2(CCCOC2)[C@H](c2cccc(F)c2)C(=O)N1
",1.7526,0.801635968122,3.9204620611048235
"COc1ccc2nc(NC(=O)[C@@H](C)S(=O)(=O)c3ccc(F)cc3)sc2c1
",3.2449,0.660927158032,2.5916864065368657
"CC1(C)CCCC[C@@H]1Nc1cc[nH+]cc1Cl
",3.5348,0.820038375461,4.3327777001138434
"O=C(NCc1ccc(CO)c(F)c1)Nc1ccc(F)cc1
",2.7788,0.806398528328,1.822811547420436
"CC(C)Oc1ccccc1C(=O)Nc1cccc(C(N)=O)c1
",2.825,0.884167670075,1.7099480734540948
"Cc1nnsc1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
",3.17042,0.7646463085969999,2.7229331384381794
"CCCCn1nccc1NC(=O)[C@H](C)c1cccs1
",3.4869,0.8588166251360001,2.9149520144438767
"C=CCOc1ccccc1C[NH+]1CCC(C(=O)NN)CC1
",0.0362,0.308149227799,3.619137466586016
"O=C(CCn1nnc2cc(-c3noc(-c4cccs4)n3)ccc21)N1CCCC1
",3.2223,0.508239758525,2.4788396113911144
"COc1ccc2cc(NC(=O)[C@H](C)N3CC[NH+](C)CC3)ccc2n1
",0.4007,0.871029291623,3.5567718477600554
"COc1ccccc1Oc1ncnc(N2CC[NH+](C)CC2)c1[N+](=O)[O-]
",0.5204,0.635184833646,3.312464237260066
"COC(=O)c1cc(C[NH2+][C@H](C)C(C)(C)C)c(C)s1
",2.34112,0.854378608016,3.9355083496117653
"COc1ccc(NC(=O)[C@@H](C)NC(=O)c2cccs2)cc1
",2.5137,0.8904282606380001,2.165047864754396
"C[C@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ncc(Cl)cc1Cl
",4.5201,0.6898762960060001,2.688733563842733
"C[C@H](c1ccccc1)[NH+](C)CC(=O)NC[C@@H]1CCS(=O)(=O)C1
",-0.1868,0.786803343211,4.121545388054479
"Cc1cc([C@H](C)NC(=O)NCc2cn3cc(Cl)ccc3n2)c(C)s1
",4.22644,0.70017794107,3.0109273789277458
"Cc1cc(C)n(-c2cncc(Oc3cc(C=O)ccc3[N+](=O)[O-])n2)n1
",2.7921400000000003,0.396296181432,2.686364422989829
"COC[C@H](C)NC(=O)c1ccccc1SC[C@H]1CCCO1
",2.7224,0.783023303777,2.8898115115824705
"Cc1nn(C(C)(C)C)cc1[C@H](C)[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",1.2900200000000002,0.921978700536,4.742886213497443
"Cc1ccn(C[C@@H](C)N2Cc3cc(Br)ccc3OCC2=O)n1
",2.76372,0.836917324426,3.2184038474609546
"COC(=O)Nc1ccc(CNC(=O)CCn2cncn2)cc1
",1.1629,0.844717048055,2.0636332472966465
"CCOC(=O)[C@@]1(N)CC[C@H](N2CCC[NH+](C)CC2)C1
",-0.9801,0.67975124877,4.8530495701237575
"Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](C)C2
",2.60092,0.790425003224,2.9786064539790456
"C[NH+](CCO)C[C@@H]1CN(C(=O)Cc2cc(F)ccc2F)C[C@@H]1CO
",-0.9188,0.629407742599,4.3268983863881765
"CC(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12
",1.3249,0.75922582942,2.3286844677395866
"CCNC(=O)CCC(=O)NC1(c2cccc(F)c2)CCOCC1
",1.8639,0.84540306397,2.436871843979752
"C[C@@H]1OCC[C@@H]1C#CC(=O)[O-]
",-0.8353,0.446485137587,4.8478389966783
"Cn1ccnc1[C@](O)(CC(=O)Nc1ccc(-c2cc[nH]n2)cc1)C(F)(F)F
",2.5889,0.6333411631970001,3.3342610327573805
"CC(=O)N(c1ccccc1)c1nc(/C=C(/C#N)C(=O)[O-])cs1
",1.48458,0.635162546665,2.936980608132531
"Cc1ccc([N+](=O)[O-])cc1C(=O)Cc1cccc(F)c1F
",3.60682,0.478513014896,2.066713256059701
"Cc1cccc(OCC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1
",3.62686,0.469128556249,2.64629618611988
"CCS[C@@H]1CC[C@@H](NC(=O)Nc2cnn(-c3ncccn3)c2)C1
",2.458,0.877927371256,3.4892008903009426
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C#N)cc2)NC(=S)N1
",3.60662,0.695593728878,2.7565367250650734
"C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2c[nH]nc2C)C1
",3.54742,0.533617240163,3.4819042782607985
"Cc1ccc(N)c(SC[C@@H](C)CO)c1
",2.29772,0.594142110027,2.8012897294859904
"CC(C)(O)c1ccccc1C(C)(C)O
",2.1414,0.759627368575,2.277995970307522
"Nc1nc(SCc2csc(Cc3ccccc3)n2)n[nH]1
",2.7265,0.704881650531,2.38757863763394
"CCOc1cc(C#N)ccc1OCC(=O)N1C[C@H](C(N)=O)Oc2ccccc21
",1.6152799999999998,0.820009656637,2.8144268765362583
"Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1[C@H]1CCS(=O)(=O)C1
",1.60504,0.476893907159,3.5088294355608336
"Nc1ccc(CC(=O)Nc2ccc(F)cc2)cc1
",2.5891,0.8131473897220001,1.5154805843629546
"CCN1C(=O)/C(=C\c2cn(CCOC)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.2157,0.463237505185,2.6268666781739416
"COc1ccc(C(C)(C)CNC(=O)C=C2CCSCC2)cc1
",3.5424,0.8237771029090001,2.78279804701306
"COc1cccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1
",3.5127,0.838337133742,1.6095618883584475
"CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)C[NH+](C)CC4)cc1
",2.7437,0.26683971364,3.7954348802049287
"C[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cn1
",3.7944,0.906035351161,2.4029119981789275
"CC[NH2+][C@@H](Cc1nccs1)c1ccc(OC)c(OC)c1
",2.0274,0.8535973221940001,3.5846852630719304
"CCOC[C@H]([NH3+])Cc1ccc(OC)cc1
",0.8847,0.7690819013619999,3.053970255657342
"CSc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(Cl)cc4)o3)CC2=O)cc1
",4.2177,0.587570757188,2.821760392811297
"NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F
",1.4813,0.8899257541299999,2.8540906611825925
"C[C@H](C[NH3+])CN1CCN(C(=O)CC(F)(F)F)CC1
",-0.039,0.800652172977,3.413164650757428
"C[C@]1(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])CCCO1
",3.3683,0.668318061376,3.2579493517219817
"COC(=O)c1c[n+](-c2ccc([N+](=O)[O-])cc2)cc2c(O)n(-c3ccccc3)nc12
",2.7026,0.246667048679,2.97456811101466
"C[C@H]1C[C@@H](CC(=O)NCc2nnc3n2CCCCC3)CC(C)(C)C1
",3.4732,0.8981430523559999,3.3785902879005008
"O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1
",3.9345,0.614387699779,2.7472980577776815
"O=C(Nc1ccc2c(c1)OCO2)c1cccc(I)c1
",3.2722,0.815536661439,1.859109083384656
"CCC[C@H]1C(=O)NC(=O)C[C@]1(C)CCC
",2.2556,0.726505699329,3.818863702261911
"O=C(N[C@H]1CCOc2ccccc21)c1occc1Br
",3.2957,0.906982258701,2.8341791473110085
"CCC(=O)N1CCC[C@H](C(=O)NNc2ccc(-c3ccccc3)nn2)C1
",2.2353,0.8071340871029999,2.727571944998404
"O=C(c1cccs1)N1CC[NH+](CC(=O)N2CCNC2=O)CC1
",-1.3594,0.7627962923,3.676064016527416
"C[C@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O
",3.485,0.583762560699,3.3845894813907016
"Cc1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)c(C)c1
",3.19056,0.7173257752500001,2.3511952361274884
"C[NH+](Cc1cccc(C2=NC(=O)CC(C3CCCC3)=N2)c1)C[C@@H]1CCCO1
",2.1884,0.839357177336,4.362839130495626
"CN(CC(F)(F)F)C(=O)CNC(C)(C)c1ccc(Br)cc1
",3.2945,0.8515042363330001,2.5442626414111924
"CCOC(=O)c1sc(NC(=O)c2cccc(C)c2[N+](=O)[O-])nc1C
",3.09714,0.497886857598,2.2015023897888337
"CC(C)(C)[C@@H]1CCN(c2ccc([N+](=O)[O-])c3cnccc23)C[C@@H]1O
",3.3763,0.661721554611,3.4312671287067538
"CCSC[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)c1cccs1
",2.4664,0.8403679755769999,3.371673430131482
"CN(CCc1ccccn1)C(=O)c1ccccc1Br
",3.1588,0.855104542749,1.9351027896783624
"O=C(Cc1ccccc1)NCC(=O)Nc1ccccc1-n1cncn1
",1.5647,0.721943123278,1.95850855967506
"COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)c2c1
",2.8094,0.409431018196,5.308476647983865
"COc1ccc(-c2nnn(CC(=O)NC(=O)NC3CCCCC3)n2)cc1OC
",1.5158,0.776803765044,2.2680948523549715
"Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccc(F)cc3)n2)cc1
",4.46614,0.446996864259,3.005348105650066
"C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",4.8901,0.170769496404,3.034126178915985
"Cc1cc2c(nc1C)sc1c(=O)n(C)cnc12
",2.16004,0.611543015496,2.6885291022988205
"Cc1ccc(-c2nnco2)cc1NC(=O)/C=C/c1ccc(I)o1
",3.89452,0.494090592184,2.6664978149318763
"CN(C)[C@H](CNS(=O)(=O)c1ccc2c(c1)OCO2)c1cccc(Cl)c1
",2.6499,0.8284519578740001,2.635636065337758
"CCOc1cc(F)ccc1NC(=O)c1ccccc1OCC
",3.8754,0.852350928066,1.6987647963927124
"CC(C)[NH2+]CC(=O)N(C)Cc1cccc(F)c1
",0.7559,0.822402766962,2.9854578861883816
"Cc1cc2ncn(CC3CCN(C(=O)c4c(C)nc5ccccn45)CC3)c2cc1C
",4.16166,0.497822931038,2.592693352952858
"CC[C@@](C)([NH2+]CC(=O)N[C@@H](C)C(C)C)C(=O)[O-]
",-1.3709,0.612295174605,4.667616226121449
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)[NH+]2C[C@@H]1CNC(=O)O1
",-1.9393,0.659935753119,6.636531386488068
"COc1ccc(CC[NH2+]Cc2c[nH]c3ccccc23)cc1OC
",2.4912,0.658062981955,2.7750385100576462
"C[NH+](C/C([O-])=N/c1nnc(C(C)(C)C)s1)Cc1ccccc1N1CCOCC1
",0.7774,0.579062974418,4.1595544325245735
"Cc1ccc(C(=O)NC2CC[NH+](Cc3cccnc3C)CC2)s1
",1.73724,0.903745177304,3.5148663464004075
"O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCCc1cccs1)c1ccc(Cl)cc1
",4.8891,0.542575662266,2.821739421012012
"CCc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1
",2.6906,0.590993974782,1.9267382358167848
"C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H](OC=O)[C@@]2(C)COC=O)[C@@]12CC[C@]1(COC(=O)C1)O2
",2.7884,0.390193123094,5.812379632267209
"CC[NH+]1CCC[C@@H](CNC(=O)N(CCCO)[C@@H]2CCc3ccccc32)C1
",1.3827,0.6954456566380001,4.390422092840839
"Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O
",3.37926,0.591265092761,2.514388390562562
"Cc1nn(C)cc1[C@H](C)NC(=O)NCC(=O)NCc1ccco1
",0.99812,0.749465431044,2.8063286612008844
"O=c1c2ccc(F)cc2ncn1[C@H]1CCc2ccccc2N=C1O
",3.3111,0.733682901932,3.086729185946167
"CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(C#N)cn1C
",-0.63642,0.8029436479180001,3.002278008728357
"CCOc1ncccc1C[NH2+][C@@H]1CCN(CC(F)(F)F)C1
",1.1803,0.868651614181,3.892921137244618
"CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1
",5.0407,0.442105315073,2.409454404090976
"CN(C1CC1)S(=O)(=O)c1ccc(C[NH3+])s1
",0.2729,0.849613329018,3.2247373495731466
"C[C@@H](CO)[C@@H](C)NC(=O)NCCNC(=O)c1cccnc1
",0.1275,0.550646924875,2.9733491773649643
"COc1cccc2cc(C(=O)OCC(N)=O)oc12
",1.0835,0.829344408044,2.096649272145761
"O=C([O-])[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H](C(=O)[O-])[NH2+]1
",-6.8762,0.4543273671450001,6.107477146321144
"CCOC[C@@H]1CCN(C(=O)NCC(C)(C)C[C@H](C)O)C1
",1.8515,0.755557984227,3.374309327567381
"C[C@]1([C@@H](Br)c2ccc(Cl)cc2Cl)CCCO1
",4.9985,0.666867586813,3.6300733595056274
"Cc1ccc(NC(=O)Cn2c(CNC(=O)c3ccco3)nc3ccccc32)cc1
",3.50642,0.5170106544740001,2.043753383059688
"CC(C)(C)OC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@]1(C)O
",3.5489,0.577806785191,3.6678715535348085
"NC(=O)c1ccsc1NC(=O)CN1CCN(c2ccccc2F)CC1
",1.7468,0.855763720486,2.072773229676102
"COC[C@@H](C)[NH+]1CCN(CC(=O)Nc2ccccc2C(C)=O)CC1
",0.0631,0.71167110343,3.642208664806047
"O=C(c1cc(-c2ccco2)[nH]n1)N1CCC(COc2ccccn2)CC1
",2.9959,0.75513218721,2.5129827362169066
"CCc1ccc([C@@H](CO)NC(=O)CNC(=O)Nc2cccc(C)c2)cc1
",2.52872,0.6141185618199999,2.418515068286073
"CCCC[NH+]1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)CC1
",1.7935,0.785404497305,3.7605621505962112
"Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
",3.32032,0.531881874711,1.927337910066134
"CC(=O)N[C@H](C(=O)NCc1nc2cc(F)ccc2n1C)C1CCCC1
",2.0235,0.8738775818410001,2.81474595544765
"Cc1cc(NC(=O)C[NH+]2CCC(C)CC2)c2ccccc2n1
",1.79652,0.913880373574,3.3243541264175267
"COc1cccc(C(=O)NCc2ccc(Br)cc2)c1F
",3.5268,0.904813444136,1.7646171690178123
"CC(C)(C)n1cc(C[NH+]2CCCC[C@@H]2C(=O)N2CCOCC2)cn1
",0.4343,0.890214087611,4.447108161203669
"O=C1CCC(CCC(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)=NN1
",1.1383,0.8348486667730001,3.5282204802072585
"CN(Cc1nccn1C(F)F)Cn1nc(-c2ccc(F)cc2)oc1=O
",2.3235,0.6812055640379999,2.7633609065063123
"COC(=O)[C@@H](CNC(=O)c1cc(C)oc1C)Cc1ccc(O)cc1
",2.36374,0.794020442516,2.6867086021821027
"Cn1c(=O)c2c(ncn2Cc2nnc(N)s2)n(C)c1=O
",-1.0843,0.675894222808,2.7064092219648637
"CC1CCN(C(=O)Cn2nc3c4ccccc4nc(C4CC4)n3c2=O)CC1
",2.1801,0.715375333337,2.4830540337660953
"CC[C@@]1(C)C[C@@H]([NH2+]CC2CCC(C(=O)[O-])CC2)CCO1
",0.4538,0.813272333193,4.8211875326955855
"CN1CCC[C@@]2(CCN(C(=O)CCCc3ccc(F)cc3)C2)C1=O
",2.6193,0.847714850532,3.2045835159644818
"Cc1ccc(CC(=O)N(C)Cc2ccccc2N2CCCC2)cn1
",3.19132,0.835241162014,2.0973378207124256
"CC(C)(C)OC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1[NH3+]
",1.9449,0.860684358827,3.3347384573780827
"C/C(=C/C(=O)Nc1cnc2c(c1)c(C)nn2C)c1ccc(F)cc1F
",3.59692,0.721520590819,2.4857335104241347
"C[NH2+]C[C@@H](C)c1c(C)nn(-c2ccccc2Cl)c1C
",2.4392400000000003,0.915637177668,3.575841067698315
"CC(C)(C)n1cc(C(=O)NNC(=O)c2cccc(Br)c2)cn1
",2.4754,0.8026063289190001,2.3141033571867577
"COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)cc1OC
",4.59,0.487801824974,2.8172692875548417
"C=CCN1C(=O)S/C(=C\c2ccc(OC(C)C)cc2)C1=O
",3.6961,0.597502290767,2.248452108495829
"COc1ccc(NC(=O)CC[C@@H](C)O)c(C(F)(F)F)c1
",2.8135,0.870971128343,2.481343975164208
"O=C(CCCn1ccnn1)N1CCCC[C@@H]1CN1CCOCC1
",0.7716,0.787217892944,2.960416373304957
"COc1cc(OC)cc(N2CC[C@H](Nc3nc(C)ns3)C2)c1
",2.55452,0.91165951705,2.925797856677544
"NC(=O)[C@@H]1CCC[C@@H]1NC(=O)NCC1(c2cccc(F)c2)CC1
",1.8105,0.7785114418410001,3.182531702585674
"COc1ccc(CCC(=O)Nc2nc(C[NH+]3CCCCCC3)cs2)cc1
",2.6819,0.780202331383,3.1467187607187217
"C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",2.33,0.775834013118,4.3580505554096325
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCC(C)C
",3.59062,0.826771703846,2.002290598454147
"CC(C)(C)OC(=O)N1CCSC[C@@H]1CC(=O)[O-]
",0.4789,0.736743681436,3.49815426814453
"COc1cc(F)c(NCc2nnc(C(C)(C)C)o2)cc1OC
",3.1355,0.90252922043,2.3964348956482957
"CNC(=S)N/N=C/c1c(Cl)cccc1Cl
",2.4212,0.487956322234,2.32890985426358
"C/C=C/CS(=O)(=O)Cc1nc(-c2cccc(Cl)c2)no1
",2.8809,0.787421902154,2.6687042569298995
"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC(c3nnc4ccccn34)CC2)C1
",1.501,0.8761723929449999,4.061578683107031
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N(C)[C@@H](C)Cc1cccs1
",2.0248,0.8762416847169999,4.364523115233056
"Cc1cccc(C)c1OCCNC(=O)CSc1ncn[nH]1
",1.70884,0.605851021818,2.2767966973552465
"Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.85242,0.907507312694,3.6244287494389615
"CCCCOc1ccc(C[NH+]2CCC(n3ccnc3)CC2)cc1
",2.482,0.79556108353,3.446224162114105
"CCN(Cc1ccccc1C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",3.86842,0.699835713187,2.6698064553348018
"CCOC(=O)c1ccc(-c2ccc(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)o2)cc1
",3.314,0.47631713943,2.3384335894386723
"COc1cccc(CN(C)C(=O)c2cccc(C[S@](C)=O)c2)c1
",2.8459,0.811717147756,2.5431911612008844
"COCC[NH2+]CC(=O)N[C@@H](C)c1cnn(C)c1C
",-0.8844799999999999,0.651088440409,3.9334984027197515
"O=C([O-])C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl
",3.5071,0.8109654257950001,4.385858361961027
"CC[C@H](C)[NH+](C)C[C@H](N)c1cc(OC)ccc1OC
",1.0168,0.7860243633339999,4.125099429254638
"Fc1ccccc1N1CC[NH+]([C@H]2CCCN(Cc3ccc(Cl)cc3)C2)CC1
",2.8486,0.856977275188,3.5437162771585493
"O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1nc2ccccc2s1
",4.4229,0.597316350504,2.3714230032581387
"CN1N[C@H](C(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])c2ccccc2C1=O
",-3.4926,0.496598470308,4.6650339383750925
"CC(C)c1cc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)nn2cnnc12
",2.99,0.716928802086,2.6793498523549704
"CCC[NH2+][C@]1(C(=O)[O-])CCC[C@H](Sc2nnc(C)o2)C1
",-0.12518,0.810812156453,5.0075641810472336
"c1nc2c(c(OC[C@H]3CC[NH2+]C3)n1)CCCC2
",0.3175,0.837922328017,4.188292729682992
"Cc1nnsc1C(=O)N1CCC[C@@H](c2[nH+]ccn2CCC[NH+](C)C)C1
",0.01652,0.807778624255,4.7652188791436725
"Cc1csc([C@@H](C)N2C[C@@H]3CCC[NH+]3C[C@@H]2C)n1
",1.2639200000000002,0.879968387442,5.319631812086131
"CCC1=NN2C(=NC(=O)C/C2=N\C(C)=O)S1
",0.99,0.6920769669779999,3.619001622201479
"COc1cc(-c2noc(Cc3c[nH]c4cc(C)ccc34)n2)ccn1
",3.52072,0.607988743278,2.422564452341668
"O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)c(O)c1
",4.1218,0.326891428174,2.5054321229238674
"COc1cccc(NC(=O)NN(C)C(N)=O)c1
",0.7422,0.674046827583,2.2172762808372117
"O=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)CO1
",2.9233,0.8107585219679999,2.565711730230735
"CCOc1ccc(C[NH+]2CCNC(=O)[C@H]2C(C)C)cc1OC
",0.6332,0.825425113482,4.1123487514896455
"O=C(CN1N[C@H]2CCCCCN2C1=O)Nc1nc(C2=c3ccccc3=[NH+]C2)cs1
",-0.8633,0.6396021771379999,4.153362200585382
"O=C(c1ccon1)N1CCCC2(CCCCCC2)C1
",3.2512,0.767512347058,3.021744047410909
"O=C(Nc1cccc(C2SCCS2)c1)N1CCCC[C@H]1CO
",3.5439,0.8640090537799999,2.9479225819522696
"CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1OC)[C@@H]1C(=O)CC(C)(C)CC1=N2
",4.0881,0.660394364044,3.7170054622441766
"CC/[NH+]=C(/NC[C@H]1CCS(=O)(=O)C1)N[C@@H]1C[C@@H]1C
",-1.5348,0.454917827969,4.661618742084951
"C[C@@H]1CN(C2CCN(C(=O)NCCC3=CCCCC3)CC2)CCO1
",2.7716,0.799036620795,3.0191556551291576
"Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(Cl)c1
",3.62052,0.7770776222319999,1.9207447433880347
"Cc1cccc(NC(=O)Nc2cc(C)nn2Cc2ccccc2)c1
",4.19224,0.7271341466050001,1.9020247772341656
"O=[N+]([O-])c1ccc(F)c(NCc2ncc(-c3cccs3)o2)c1
",4.0625,0.545456564622,2.4078925879559865
"Cc1ccc(-c2cc(C(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)no2)cc1
",3.51472,0.797259535739,2.6190439489153547
"COc1ccc(C2(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)CCOCC2)cc1
",3.6181,0.7996052822030001,2.1771780115180324
"CCc1nn(C)cc1CNC(=O)NCc1cc(C)oc1C
",2.19174,0.888994344578,2.6316468034560407
"CON(C)C(=O)COc1ccc(F)cc1
",1.2243,0.7143116440680001,1.9177702670215544
"O=C(CS[C@H]1N=NC(=O)[C@@H]2C[C@@H](c3cccs3)NN21)Nc1ccc(F)cc1F
",3.2942,0.757560729629,4.203080994193689
"O=C(NCC1C2CC3CC(C2)CC1C3)c1ccc(C[NH+]2CCCCCC2)[nH]c1=O
",2.1359,0.7140159662379999,4.7569877329548085
"CCc1nn(C)cc1C(=O)NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
",3.8228,0.861723135044,3.2873665583549063
"O=C(COc1ccc(F)cc1Cl)N[C@H]1CCc2ccccc21
",3.6616,0.908657430845,2.3481648896445773
"NC(=O)[C@@H]1CCC[NH+]1Cc1cn(-c2ccccc2)nc1-c1ccccc1
",1.5719,0.742452744146,3.847155882638253
"CCCCCC[C@@H](O)[C@@]1(C[NH3+])CCc2ccccc2C1
",2.7349,0.735409995117,3.6818610144769615
"CN(Cc1ccccc1O)C(=O)Nc1ccccc1OC(F)F
",3.6575,0.859428277175,2.0670063595122947
"CN1CCN(S(=O)(=O)c2ccc(Cl)cc2F)[C@H](c2ccccc2)C1
",3.1565,0.8235812517919999,2.5947161274926143
"C[C@@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCc1ccc(-n2ccnc2)cc1
",0.9368,0.88160019403,4.271984355263464
"Cc1nn(C)c(Cl)c1C[S@](=O)CCCCC#N
",2.3245,0.7486123727840001,3.47662249556928
"CS(=O)(=O)N(Cc1ccc(Br)cc1)c1ccccc1
",3.4153,0.837968979771,1.7686599740034732
"COC(OC)c1cc(Cl)cc([N+](=O)[O-])c1O
",2.2452,0.502425631389,2.6801814423813006
"CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2ccccc2OC(C)C)NC(=O)N1
",3.2072,0.7667684815620001,2.9296503625808232
"COCCS(=O)(=O)[C@H](C)C(=O)NCC(C)C
",0.2083,0.7191822362970001,2.820018150395269
"O=C(CC[NH+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1)NC1CCCCC1
",0.8979,0.501557703624,4.129733995998579
"Cc1nc(COc2ccc(CN3CCOCC34CCC4)cc2)no1
",2.71192,0.836512142036,3.1141264243599265
"Brc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
",4.755,0.775202344869,3.551999316132465
"Cc1ccc(C)c([C@H](C)NC(=O)Cc2ccccc2)c1
",3.72334,0.872846809442,2.075766943233873
"C=CCNC(=O)/C(=C\c1cccc(OC)c1)n1nnnc1C
",1.29042,0.6491515857119999,2.6772188906855163
"OC1=Nc2ccccc2CC[C@@H]1Sc1nnc(-c2ccncc2)n1Cc1ccccc1
",5.0835,0.461107576269,3.104751925023429
"CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc43)c[nH]2)CC1
",2.0966,0.767366286683,2.5594633853000097
"Cc1ccccc1[C@H]([NH3+])CCN(C)CCc1cccs1
",2.9041200000000003,0.8276243719699999,3.2449249391852906
"CC(C)CN(C)C(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1
",3.9071,0.8260906194580001,2.2937148754928973
"CC(C)COC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
",4.1995,0.769556975167,2.122561188208195
"NNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1
",-2.0923,0.428097528728,2.8932834146619046
"COc1cc(/C=N/OCC(=O)N2[C@@H](C)CCC[C@@H]2C)ccc1OC(F)F
",3.4366,0.533589923827,3.2491781498447327
"O=C(c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)N1CCCS1(=O)=O
",2.9703,0.727970754367,2.7947800092141812
"COC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(cc1Cl)OCCO2
",2.6986,0.812496536604,2.1744701372755437
"Cc1ccc(/C=C2\SC(N3CC[NH2+]CC3)=NC2=O)cc1
",0.8443200000000001,0.7916280324670001,3.350093779476317
"C[C@@H]1CC[C@@]2(CC(=O)NC(=O)[C@@H]2c2ccc(Cl)cc2)C1
",3.2765,0.7937094521510001,3.949964019138525
"CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)[C@@](C)(C(=O)[O-])C1
",1.2514,0.427131670778,3.623872153017401
"Cc1nc(/C=C/C(=O)Nc2nc(-c3ccccc3)ns2)cs1
",3.62192,0.7236886508,2.46273994372522
"CCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC
",3.5447800000000003,0.852620042234,3.038025914254262
"O=C(Nc1cc([N+](=O)[O-])ccc1F)C1(c2ccccc2)CC1
",3.4042,0.680543259408,2.03235236096986
"CC(C)(C)Oc1cc(C(=O)NCc2nc(-c3cccs3)no2)ccn1
",3.3004,0.739397997891,2.5108967399686257
"CCn1c(C)ccc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1=O
",3.1478200000000003,0.747706311453,2.8712488848127915
"COC(=O)[C@@]1(F)CCN(C(=O)Cc2c(C)nn(C)c2C)C1
",0.69304,0.783729086919,3.2321870759669133
"CC(C)(C)N(CC(=O)[O-])C(=O)C[NH2+]C1CCCC1
",-1.1306,0.7118354491079999,4.190751964453454
"Cc1nc(Oc2ccc(N)cc2)cc(-c2ccccc2)n1
",3.82652,0.7161230034909999,1.9375616532190545
"C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCCc2c(C(N)=O)cccc21
",1.227,0.860880572999,3.0326657301053546
"C[C@H](NC(=O)CNC(=O)c1cccc(Br)c1)c1ccccc1Br
",3.8188,0.72046862691,2.3252202477393467
"CS(=O)(=O)Nc1ccc(NC(=O)Cn2ccccc2=O)cc1
",0.8585,0.8665266585160001,1.9186345803897835
"CCNC(=O)c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(F)c2)cc1
",2.13872,0.7192683934690001,1.885396797155968
"Cc1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1
",4.47832,0.6902723744670001,1.5502602287391838
"C[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccc(Cl)s1
",3.8805,0.834599320101,3.0971619679400355
"COC(C[NH2+]CC1(C)COC1)OC
",-0.7948,0.583716918583,4.345215574184651
"Cc1ccc2c(NC(=O)c3cccc(OC(C)C)c3)cccc2n1
",4.58272,0.7313425139399999,1.857381672768298
"CN(C)S(=O)(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1
",2.8106,0.861480799719,1.8910408718749332
"Cc1ccc(C(=O)N2CCN(Cc3ccccc3CO)CC2)c(F)c1F
",2.72352,0.907409130687,2.1499567813498555
"CCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1
",2.9386,0.60929671295,2.553488048745264
"O=C(NCCCn1cnc2ccccc21)N1CCC[C@@H]1c1ccsc1
",4.0346,0.677905004535,2.8183397540814483
"CCOC(=O)c1cc2ccc3ccccc3c2s1
",4.2312,0.615529210694,1.9783269644534516
"CC1=C[C@H](C(=O)Nc2cc(C)cc(C)c2)N=N1
",2.98014,0.824046559588,3.3668465758368376
"CC1(C)C[C@@H]1[NH2+]CCOCC[NH3+]
",-1.3932,0.506058897782,5.608837420788735
"C[NH+](C)[C@H](CNC(=O)N[C@@H](c1nccs1)C1CC1)c1cccs1
",1.8407,0.7176285102490001,4.240275474775022
"C[C@H](Cc1ccccc1F)NC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1
",2.4198,0.493498038949,2.4983088221461682
"COc1ccc(OC)c([C@@H]2OC(c3ccc(Br)cc3)=NN2C(C)=O)c1
",3.7054,0.7567932402140001,2.8015070543487486
"Cc1ccc(N2C[C@@H](C(=O)NCC3(c4cccs4)CC3)CC2=O)cc1C
",3.56584,0.855878207158,2.8875791357254847
"Cc1nn(CCCNS(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C)c1Br
",2.83948,0.667137322128,2.809997390022797
"Cn1cc(CNC(=O)C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cn1
",0.6507,0.7951446087720001,2.274028034162207
"CCc1nc(C(=O)N[C@@H]2CCCC[C@H]2C[NH3+])n[nH]1
",-0.1024,0.7188873374439999,4.021661145196513
"CCOc1ccc(-c2nc([O-])c3c(n2)Oc2c(cccc2OC)C3)cc1
",3.321,0.552371170324,2.751057797155969
"N#Cc1ccc(OC2CCC(NC(=O)N[C@H]3c4ccccc4C[C@@H]3O)CC2)nc1
",2.60078,0.7393135200059999,3.3244416038803197
"NC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1
",1.946,0.6629651782930001,1.6891224002730176
"CCOC(=O)C1CCN(C(=O)C2(c3cc(-c4ccc(Cl)cc4)on3)CC2)CC1
",3.8283,0.688401756694,2.5545140685185537
"CSc1ccc(-c2nnc(NC(=O)C3CCCC3)o2)cc1
",3.5872,0.8525560140549999,2.1586211740261163
"COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2C)cc1
",3.7771,0.614381919443,2.2141200446782587
"COc1ccccc1NC(=O)N[C@@H](C)Cn1cncn1
",1.4969,0.874445662609,2.530592145663024
"CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)cc(Br)c1OC(C)=O
",4.1791,0.383947689547,2.6200280142265697
"Cc1n[nH]c(C(=O)N[C@@H](C)c2ccc(C)o2)n1
",1.50554,0.8506731906399999,3.262773580746821
"O=C(CO/N=C/c1cccs1)NCc1cccc(Cl)c1
",3.0684,0.650598694111,2.230959296717696
"CO[C@H](CNC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C)c1ccc(F)cc1
",2.577,0.865824867376,3.3071288558337315
"O=C(Nc1ccccn1)c1ccc([C@H]2CCCN2C(=O)CCn2cccn2)s1
",3.3457,0.681259666458,2.9547027356570688
"CC[C@H](NC(=O)OC(C)(C)C)c1nc(C)cc(C)n1
",3.06924,0.901004481117,2.8021200144438763
"CC(=O)c1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1
",4.0892,0.830103101544,1.7378298828639451
"CCc1cccc(Oc2ccc(NC(=O)C(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)cn2)c1
",1.5566,0.652016352044,3.7637776531968563
"CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2ccc(F)cc21
",3.96412,0.695122747367,3.946205397318666
"COC(=O)C1CCN(c2ncnc(NCc3ccc(OC)cc3)c2N)CC1
",2.0689,0.747416605884,2.220459028771087
"CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S
",4.8137,0.151339000216,2.8310045364657057
"CS(=O)(=O)N1CCC[C@@H](CNc2cccc(Br)c2)C1
",2.5326,0.909176455292,2.565897732876387
"Cc1[nH]c2ccccc2c1CC(=O)N1CCC(OCc2ccccc2F)CC1
",4.36572,0.6844232511149999,2.241805835260953
"CN(C(=O)C[NH+]1Cc2ccccc2C1)[C@H]1CCC[C@H]1S(C)(=O)=O
",0.0092,0.8660383996179999,4.4640516545087525
"C[NH+](C)Cc1noc([C@H]2CCC[NH2+]C2)n1
",-1.8451,0.656849517569,5.537507030510397
"O=c1[nH]c(CNc2cccc(Cl)c2)nn1Cc1ccc(F)cc1
",3.0243,0.7464079418520001,2.3842334792675395
"O=S(=O)(Cc1ccccc1)N1CCN(c2cnccn2)CC1
",1.1286,0.856138922063,2.0804779244944487
"CCc1cccc2sc(NC(=O)c3ccc(N(C)C)cc3)nc12
",4.177,0.7519962579260001,2.00817361912768
"CC(C)c1ccc(NC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1
",3.5383,0.882499552982,2.542691757262318
"CC[C@@H](C)n1nccc1NS(=O)(=O)/C=C/c1ccc(Br)cc1
",4.0292,0.788630955382,3.0725260497959024
"CCn1c(-c2cc(NC(=O)c3ccncc3)[nH]n2)cc2c(OC)cccc21
",3.7072,0.551586977122,2.611609393790685
"O=C(c1ccncc1)N1CCc2[nH+]c(N3CCCC3)nc(Nc3cccc(F)c3)c2C1
",2.9721,0.696904489108,3.1935415734248824
"COc1cc(CNC(=O)c2nn(-c3ccc(Cl)cc3)c3c(=O)n(C)cnc23)cc(OC)c1OC
",2.7284,0.427967394366,2.522149513475646
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)C(=O)Nc1ccc(C)nc1Cl
",2.93782,0.613412133741,3.9890002023551987
"Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CC[NH2+]C1
",-1.34906,0.744276402561,4.16909874974988
"Cc1cc(NCCSCC(C)(C)O)ncc1[N+](=O)[O-]
",2.21422,0.45470970461,2.835551205967956
"CC(C)c1nccc(CN2CCC[NH+](Cc3ccc(F)cc3)CC2)n1
",2.0299,0.906204071995,3.8234389224806167
"CC[C@H](N[C@@H](C)c1ccc2c(c1)CCC(=O)N2)C(=O)Nc1cc(C)on1
",2.93562,0.732768267539,3.275424356377925
"Cn1ncnc1CCNC(=O)NC[C@@](C)(O)c1cccs1
",0.626,0.7428916742110001,3.281946691351528
"FC(F)(F)Cc1cccc(NCc2nc3c(s2)CCC3)c1
",4.3487,0.86962412995,2.5037466973552474
"COc1ccccc1C(=O)NC(=O)CSc1nnc2ccccn12
",1.7866,0.716724294882,2.0944140748930278
"O=C(CCNC(=O)Nc1c(F)cccc1C(F)(F)F)NC1CCCCC1
",3.805,0.664400400274,2.2304910279251993
"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1
",1.5461,0.775399873874,2.188371170484165
"O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccc(F)c(F)c1
",3.735,0.5668129779,2.0638628498969105
"O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1)c1ccc(Br)cc1
",3.0283,0.491966537737,2.4565081825549515
"C[C@H]1CCC[C@@H](C[n+]2ccn(C)c2C(=O)c2cccs2)C1
",3.4314,0.614488190932,3.890463819274778
"Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)n1cccc1
",4.87242,0.6763185745300001,2.4903733331033564
"Cc1cc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)on1
",3.07992,0.909718707227,3.0677279169056346
"Cc1csc([C@H](C#N)C(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)n1
",3.2215,0.845053725265,3.2270492178246815
"CC[NH2+]Cc1cc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc[nH+]1
",-1.1602,0.754307985872,6.626907348370738
"O=C(Cn1nc2c(cc1=O)CCc1nc(N3CCCCC3)ncc1-2)NC1CCCCC1
",2.2381,0.814302982851,2.7176173130698533
"O=C([O-])CCC(=O)N1CCCn2nc(-c3ccccc3)cc21
",0.8169,0.8502459972349999,2.772815664879065
"COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccccc1Cl
",3.7267,0.281548209016,2.1283668677677507
"c1ccc(N2N=NN[C@@H]2SCc2nc3ccccc3[nH]2)cc1
",3.4717,0.757122633564,3.3763991553788424
"O=C(CCOC1CCOCC1)Nc1ccc(Oc2cccc(F)c2)cc1
",4.1422,0.776125799773,2.0938298943219618
"CCOC(=O)[C@H]1CCCN1Cc1cccc(Cl)n1
",2.2625,0.621890863937,2.6543981349203225
"CN(CCc1ccccn1)C(=O)CNc1ncccc1Cl
",2.2430000000000003,0.8911340989659999,2.2534128512014
"COc1ccc(C(=O)NCCCc2ccccc2)c(OC)c1
",3.0664,0.789878562423,1.5870376429010433
"O=C(NCc1cccc([N+]2=CCCC2)c1)N1CCSCC1
",2.4536,0.870348303671,3.1969456055438314
"C=C(C)C(=O)NCc1nc2ccccc2n1CC(=O)N1CCC(C)CC1
",2.4871,0.838250792346,2.3106461385679804
"CCc1ccc(OCC(=O)Nc2cc(C#N)ccc2OC(F)F)cc1
",3.73958,0.805066928669,2.044796950462357
"CC[C@@H](NC(=O)N(C)Cc1ccc(OC)c(O)c1)c1ccc(C)c(F)c1
",4.14102,0.782538040464,2.663245236439357
"CN(C(=O)c1ccc(-c2ccncc2)[nH]c1=O)C1CCCCCCC1
",3.6218,0.904691148828,2.328595466945872
"CCNC(=O)C1CN(C(=O)C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)C1
",-0.2116,0.645456403718,3.4068047067772937
"CC(=O)NC[C@@H]1CCCN(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)C1
",2.6164,0.61881000838,2.50984138093552
"O=C(C[NH+]1CCCC1)NCc1ccc(OC(F)F)cc1
",0.5829,0.8181523851189999,3.406827536282126
"C[C@H]1C[C@@H]([NH2+]C[C@H](O)c2c(Cl)cccc2Cl)CN1C
",1.6828,0.8955922104240001,4.480039109031873
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NC[C@@H](C)N1CCOCC1
",1.7831,0.818542701031,3.4690376165218986
"CCC[NH2+][C@H](c1ccc(Br)o1)[C@H]1Cc2ccccc2O1
",3.0603,0.900157243914,4.200214986276487
"O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H](CN2CCOCC2)C1
",1.9187,0.807760175297,2.6919831098335685
"O=c1[nH]nc(SCc2ccc(Cl)cc2)n1[C@@H]1C[C@@H]2C=C[C@H]1C2
",3.6542,0.6677568755300001,4.30423513056039
"CCc1nc([C@@H]2NC(=S)NC(C)=C2C(=O)N(C)c2ccccc2)cs1
",3.1613,0.79635008653,3.2487932081949022
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1CCS(=O)(=O)C1
",1.8938,0.8869003557520001,2.6221364281061152
"Cc1cccc(C=O)c1OS(=O)(=O)c1ccc(Cl)cc1C#N
",3.1003,0.624854292251,2.500894895648296
"O=C(Cn1cc(Cl)cn1)N1CCC[C@H]1c1ccco1
",2.4932,0.866363809954,2.867314252206114
"CC[C@H]1CCCCN1C(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
",3.0858,0.731069652366,3.0360341127285846
"Cc1cc(C)c(NC(=O)CSC2=NC(=O)[C@H](/C=C/c3ccccc3)N=N2)c(C)c1
",4.71396,0.745593882952,3.415141913641333
"CCOC(=O)c1cnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)nc1N
",3.31662,0.431422049396,2.6825303935357816
"CCCNC(=O)Nc1cccc(OC(=O)[C@@H]2C[C@@H]2c2ccc(C)s2)c1
",4.29712,0.572971422063,3.090842095907659
"CCN[C@@H]1CC[C@H](C)C[C@@H]1[NH+](C)C1CCC(C)(C)CC1
",2.6366,0.8070002699519999,4.884261955241311
"COc1ccc(C2(C(=O)NCC3CCN(C(=O)c4cn(C)nc4OC)CC3)CCOCC2)cc1
",2.1541,0.66876667637,2.6937815682358632
"CS(=O)(=O)NCCNC(=O)CCc1ccc(Cl)c(Cl)c1
",1.5914,0.747652343273,1.9962081030837453
"O=C(Nc1ccc(CCN2CCOCC2)cc1)C(=O)N[C@H]1CCc2ccccc21
",2.3035,0.766337282098,2.5878411146125297
"CC/[NH+]=C(/NCc1ccc2ccccc2c1)NC1CCN(C(N)=O)CC1
",0.5186,0.486546965468,2.919019027925198
"CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(Cc2cnc(C)s2)C1
",2.37094,0.840495674075,3.3262901811712995
"CC[C@@H](NC(=O)[C@@H]1CCC[NH+](C)C1)c1ccc(C)c(F)c1
",1.62612,0.876443147441,4.160307056700597
"Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
",3.9346,0.496379447169,2.1974504418832157
"O=C([O-])[C@H]1[NH2+]CC[C@@H]1c1cc(Br)ccc1F
",-0.2426,0.8437358437989999,4.634583499365768
"Cc1sc2ncnc(N3CCC(C(=O)NC(C)(C)C#N)CC3)c2c1C
",2.94292,0.904798960745,2.671302072297044
"CC(C)Nc1cccc[n+]1C(=O)CN1C(=O)NC(C)(C)C1=O
",0.765,0.646150800487,3.082485026026392
"COc1ccc([C@@H](CC(=O)NC[C@@H]2COc3ccccc3O2)NC(C)=O)cc1
",2.2187,0.76659996839,2.8859552435052724
"COc1ccc(N2C(=O)C[NH+](CCCc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
",1.3785,0.730793413308,4.188790219825776
"CCc1cc2c(NCC(=O)N[C@@H](c3ccc(C)cc3)c3cccnc3)ncnc2s1
",4.27482,0.450119954844,2.9231850612172305
"CCOCCN(C)Cc1cc(Br)cc2cccnc12
",3.4656,0.7449391333300001,2.303984840960414
"COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CSC(C)(C)N1C=O
",1.0002,0.592551318508,3.5671024206733812
"O[C@H](c1ccn(C[C@@H]2COc3ccccc32)c1)C1CC1
",3.1077,0.913317647173,3.6008030499369648
"Cc1ccc([C@]2(O)CSCC(C)(C)C2)cc1
",3.34572,0.791765738335,3.3341239238900684
"CCc1ccc(Nc2nc(C(=O)NCc3ccco3)nc3ccccc23)cc1
",4.4588,0.499719573584,2.1765411281523424
"Cc1nc(CN2CCN(Cc3ccncc3Cl)CC2)cs1
",2.81772,0.860439892693,2.204896836068992
"CCSC[C@H](C)[NH+](C)CC(=O)Nc1c(C)nn(C)c1C
",0.63174,0.790680171524,4.325859013101971
"Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c(C)c1
",2.46896,0.6142968363629999,3.896353545597876
"CC(=O)c1ccc(OCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1
",3.435,0.74929043861,1.8575080824201429
"CCc1nc2ccccc2n1C1CC[NH+](CCCS(C)(=O)=O)CC1
",1.2532,0.863162417032,3.557369681818072
"O=C(c1c[nH]c2nccc(Cl)c12)N1CCC[C@@H](N2CCCC2=O)C1
",2.4433,0.90734687858,3.079123834775598
"Cc1cccc(C)c1NC(=O)NCc1nn(-c2ccccc2)c2c1CCC2
",4.29954,0.6986519142209999,2.246669157104293
"CC[NH+](CC(=O)Nc1c(C)cccc1C(C)C)C[C@@H]1COc2ccccc2O1
",2.80172,0.7681960446709999,3.848009126173237
"CC[C@@H](NC(=O)Cc1ccc(C)s1)C(=O)OC
",1.66682,0.820907496576,2.6298007564388435
"Cc1nn(C)c2ncc(C(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)cc12
",2.55792,0.7071417032899999,2.2896498523549718
"C[C@H](NC(=O)N(C)Cc1ccc(Cl)s1)c1nc(C2CCCC2)no1
",4.3447,0.8156789680609999,3.0758643816967077
"C[NH2+]C[C@@H]1CCCO[C@@H]1c1ccc(OC)cc1
",1.3561,0.865643072677,3.6683584918291623
"Cc1ccc(SCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
",5.23942,0.5931104146239999,1.90862884794606
"Cc1ccc2c(c1)C1(OCCO1)C(=O)N2CCCOc1ccc2ccccc2c1
",4.16352,0.59106828273,2.8369106168749716
"CC[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",2.9056,0.853706815475,2.8299732703911555
"Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2C(F)(F)F)no1
",2.92752,0.653491839792,2.2838699637533324
"CSC[C@@H](C)N(C)C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C
",0.9385,0.7428442768819999,4.835729334674818
"O=C(N[C@@H](CO)c1ccccc1F)[C@@H]1CCCS1
",1.8709,0.8826639293080001,3.2229878420290943
"C[C@@H](CNC(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1)Cn1cccn1
",3.6416,0.655422633715,3.001851841154004
"O=C(NCCCCC1CCCC1)Nc1cnn(-c2ncccn2)c1
",3.1443,0.754302515578,2.4026265201330315
"COc1cc(F)c([N+](=O)[O-])c(N2C[C@@H](C)S[C@H](C)C2)c1
",3.0727,0.626460152917,3.4894785583366095
"C[C@@H]1COC2(CC[NH+](CC3=Cc4cc(Cl)cc(Cl)c4OC3)CC2)O1
",2.5795,0.865451435035,5.038052992651479
"COc1ccc(Nc2nc3c(C)cccc3cc2C#N)c(OC)c1
",4.1757,0.750742209084,2.1807952474289305
"CNC(=O)N[C@H](C)c1ccccc1Cl
",2.33,0.777427334807,2.257500255801782
"C[C@@H](NC(=O)c1ccccc1)C(=O)NCCN1CCOCC1
",0.2533,0.809487556583,2.2422176368973243
"C[C@@H]1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",1.6985,0.712461942031,3.1043475855867584
"Cc1ccc(N2C=C(C#N)S(=O)(=O)c3ccc(F)cc32)c(F)c1
",3.5636,0.7311191101260001,2.8781265861606466
"CC[C@H](C[NH3+])[C@@](C)(O)CCOC
",0.042,0.616979636957,4.563392827247967
"CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1
",3.3133,0.807335527432,2.9535833180850126
"CC[C@H](C)NC(=O)[C@@H](C)S(=O)(=O)C1CCCCC1
",2.0371,0.8387636775689999,3.220973701757602
"O=C(NC1CCCCCCC1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
",2.6419,0.8698348653910001,2.221112402652226
"Cc1[nH+]cn(C[C@@H](C)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)c1C
",3.57344,0.54711765604,3.834735243505272
"C[C@@H](C1CC1)N(C)C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-]
",-0.8443,0.8236196732819999,5.120898151258585
"CCCS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc(C)cs1
",1.98432,0.8993237531810001,2.7639095560730134
"Brc1cccc(-c2cscc2Br)n1
",4.3351,0.6831414637090001,2.870557421526499
"CCc1nn(C)c(NCC(C)(C)C(=O)NC)c1[N+](=O)[O-]
",1.0748,0.608430082426,2.9933326592967617
"O=[N+]([O-])c1ccc([N+]2=C3CCCCC3[C@H](c3ccccc3)C3=C2CCCC3)cc1
",6.4955,0.344795940063,3.7960297357484496
"CC[C@](C)(NS(=O)(=O)c1c[nH]c(C(C)C)n1)c1nccs1
",2.5933,0.8506838937350001,3.966575841149099
"CCN(C[C@H]1CCOC1)C(=O)[C@@H](C)c1ccc2ccccc2c1
",3.8283,0.813584898821,2.9917922795087506
"COCC[NH+](C)CN1C(=O)C(=O)c2ccc(OC)cc21
",-0.6569,0.732858217134,3.7498037614156914
"C[C@H]1CCCC[C@@H]1N(C)[C@]1(C[NH3+])CC(C)(C)OC1(C)C
",2.4551,0.8636533880570001,4.772281298623478
"CC(C)N(C(=O)c1ccncc1)c1ccc(C[NH3+])cc1
",1.8787,0.927562752311,2.6855223887980304
"O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Br)c([N+](=O)[O-])c1
",2.5853,0.540377681621,2.2158076908678463
"CC1=CC(=O)/C(=C2/Sc3ccccc3N2C)C(=O)O1
",2.4698,0.412363907021,2.7947252860499163
"CNS(=O)(=O)c1cccc(CNC(=O)N2CCCC2)c1
",0.9001,0.8795879654719999,1.9404806305562732
"COC(=O)[C@@H]1CCCCN1C(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1
",3.01714,0.716551280487,2.776427963386056
"CCOc1c(CN2C[C@H]3CCC[NH+]3C[C@@H]2C)c(C)nn1CC(C)C
",1.4976200000000002,0.863789488755,4.8604079469768395
"COC(=O)[C@]1(N)CCC[C@@H]1CCOc1cc(F)cc(F)c1
",2.4043,0.848359753835,3.409355012908732
"CCN1CCO[C@H](c2nc([C@@H](C)O)cs2)C1
",1.5896,0.881816020107,3.4921502126524797
"Cc1ccc(NC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c(F)c1
",2.4382200000000003,0.838405967573,2.0276870603524664
"CCc1cccc2c(CCNC(=O)C[C@H]3SC(N)=NC3=O)c[nH]c12
",1.7358,0.748488585592,3.0465899473075666
"C[C@@H](NC(=O)N[C@H]1CCC[NH+](C)C1)c1ccc2c(c1)OCCCO2
",0.8852,0.7808424567100001,4.144590785293619
"C[C@H]1CCC[NH+](C(C)(C)CNC(=O)C(=O)Nc2ccccc2C(F)(F)F)C1
",1.8535,0.69653201139,4.0905174567817895
"CO[C@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1
",2.43968,0.928016326063,2.927527026575952
"COc1ccccc1-n1nnnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
",3.5252,0.443085322019,2.151248269937513
"Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCc2ccccc2)c1C
",4.62594,0.5033333763100001,2.1750102710501995
"O=C(CSc1ccncc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.7221,0.8816576204109999,3.8598873861406098
"CCOC(=O)c1c(-c2ccc(OC)cc2)csc1-n1c(C)ccc1C
",5.0079400000000005,0.579124007654,2.379173653759059
"Cc1cc(CN(C)C(=O)c2ccc3ccccc3n2)no1
",2.80342,0.735671888769,2.163950543509092
"CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)C(=O)NCC2CCC2)c1
",2.6752,0.784081323751,2.201196815969982
"CCOc1cccc2c1Oc1c(c(=O)n(-c3ccccc3)n1CC(=O)Nc1ccc(C)c(C)c1)C2
",4.98974,0.364331196216,2.6345346781739423
"CC[C@H]1COCCN1C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.8909,0.680994193882,2.7794458955955594
"O=c1oc2cc(Cl)ccc2n1C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",1.4483,0.877401260248,4.077514264946371
"CC(=O)Nc1cccc(-n2cnnc2SCc2ncoc2C(C)C)c1
",3.6294,0.6605379441100001,2.7842958732297305
"CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1
",3.51622,0.572145606391,2.4145374247678486
"COc1ccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc1
",3.77282,0.895587047205,1.8279576283759928
"Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1
",3.1581200000000003,0.747781736435,2.8912672893339426
"COC[C@@H](C)NC(=O)Cc1cc2c(cc1Br)OCCO2
",1.9139,0.892042309314,2.7408570531239835
"CNc1ncc(C)c(-c2cccc3cnccc23)n1
",3.04192,0.750582648224,2.3131647477203217
"CN1C(=O)C[C@H](NC(=O)c2cccc(C[NH+](C)C)c2)[C@@H]1c1ccc(Cl)cc1
",1.6863,0.827817291823,3.787228622219091
"COc1cc(OC)cc([C@@H]2CCN(Cc3ccc(F)cc3C#N)C2)c1
",3.70408,0.809211138537,2.6863904934448635
"Cc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Cl
",5.10392,0.527365457329,2.0814504125405837
"Cc1ccc(CCS(=O)(=O)c2cn[n-]n2)cc1
",0.75862,0.8138970347560001,3.3180983126097865
"O=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCN(Cc2cccs2)CC1
",3.3338,0.843836037506,2.0529135484150083
"C[C@H]1CCC[NH+]1CC(=O)Nc1ccc(O[C@@H]2CCOC2)cc1
",0.86,0.861482321758,4.2539333451793215
"CCCN[C@@]1(C#N)CCC[C@@H](OC[C@@H]2CCCO2)C1
",2.38658,0.802135177042,3.802827113335263
"O=C(NCc1nnnn1-c1cccc(F)c1)Nc1ccccc1F
",2.2622,0.769999327401,2.0820027036555704
"CC(=O)Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1
",0.1643,0.861361437055,2.7371397729738334
"NC(=O)CSc1ccccc1NC(=O)/C=C/c1ccc2ccccc2n1
",3.4641,0.507520318911,2.2426639510021222
"O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1ccccc1F
",4.8528,0.681997577297,3.3226278878804187
"C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)C1
",2.3352,0.671302286039,2.6577200374679237
"CCN(CC)C(=O)CCCn1ccnn1
",0.9267,0.711859538144,2.4289232286940265
"CC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)nc1C
",5.03536,0.21433707682,3.1362786721702243
"CN(Cc1ccccc1)c1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-]
",3.4315,0.441693330278,2.3217354656112814
"COc1cccc(CNC(=O)c2ccc(I)cc2)c1OC
",3.2384,0.7762032469679999,1.8082754326877115
"Cc1cccn2c(=O)c3cc(C(=O)N[C@@H]4CCCO4)c(N)[n+](Cc4cccnc4)c3nc12
",1.33542,0.376265123855,3.6155582915761664
"O=C(N[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccc2ncnn2c1
",2.2592,0.729313079894,2.7949863842666307
"CCNC(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccc([NH+](CC)C(C)C)cc2)C1
",0.9445,0.642907531818,3.889829381866912
"O=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1
",2.4158,0.593824151544,4.1625761421290495
"CCn1nc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2C)c1C
",1.13166,0.877837035485,2.851347089704303
"COc1cc(Cl)c(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC
",4.1565400000000015,0.527762756609,2.2834531967652563
"CCc1nc(NCC2CC2)nc(OCC(=O)[O-])c1C
",0.29802,0.7794926529780001,3.061745097370672
"Cc1cc(N)nc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1
",2.22322,0.646813568339,2.925038482920177
"CCN1C(=O)CC[C@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1
",0.7447,0.826967380069,3.27076256766062
"CS[C@@H]1CCC[C@H]1NC(=O)N(Cc1cccc(F)c1)C[C@@H]1CCCO1
",3.8004,0.807274796637,3.5063516087845916
"Cc1nc2ccccc2n1CCNC(=O)[C@H]1CC[NH2+][C@H]1C
",0.43272,0.874661566592,3.822407665428624
"NC(=O)CCCCNC(=O)c1cc(Cl)cc(Cl)c1
",2.3788,0.789572837254,1.8896571842336731
"CC(C)c1ccccc1NC(=S)Nn1cnnc1
",2.342,0.8315219926980001,2.556331263095986
"CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2cccs2)C1
",3.63322,0.668291188716,2.903476603607583
"C[C@@H]1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C[C@H]1O
",1.5101,0.846539643486,3.067365901552696
"CCOc1ccccc1N1CCN(C[C@H](O)c2ccccc2F)CC1
",3.08,0.863011117417,2.4180927686344624
"CCC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)C[C@H](C)CC2
",3.8145,0.552803103474,3.0607924436073777
"CCOc1ncccc1C(=O)N(CC)Cc1cnn(C)c1
",1.8761,0.8191386735770001,2.3034303218663297
"Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)NCC2(CO)CC2)cc1
",1.31634,0.7220942370379999,2.4541863532334998
"O=C([O-])[C@@]1(Cc2ccnc3ccccc23)CCC[NH2+]C1
",-0.1292,0.8709659244079999,4.056155471085332
"C[C@H](O)C[C@H](C)CNC(=O)N[C@@H](C)c1cc2cc(Cl)ccc2o1
",3.8534,0.7246997639280001,3.3718162444828814
"CC(C)c1cc(C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)on1
",3.0345,0.8521207798459999,2.418499551833724
"COc1ccc([C@H](O)Cc2nccs2)cc1OC
",2.4364,0.901618673585,2.5814641982687387
"C[C@@H](CNC(=O)N[C@H](C)C[NH+]1CCCCC1)C[NH+]1CCCCC1
",-0.5522,0.518733117011,5.503291580208051
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(C#N)cc1
",1.80158,0.824919144711,2.99435813709119
"Cc1nn([C@@H](C)C(=O)[O-])c(=O)c2cc3cc(F)ccc3n12
",0.40762,0.698491205385,3.4367102541045647
"C[C@@H](CNC(=O)N1CCNC(=O)C1)Oc1cccc(F)c1
",0.7344,0.8749213903749999,2.7799625974792987
"COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc21
",4.0251,0.6961642127969999,3.1707270369058413
"CCc1sc(-c2nnc(CN3CCc4sccc4[C@H]3CC)o2)cc1C
",5.23982,0.590814918905,3.2980446917113864
"CNC(=O)COc1ccccc1C[NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1
",1.55458,0.749722869585,3.5296308283998066
"CSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4cc(Br)ccc4[nH]3)C2)cc1
",4.6226,0.49050141061,2.8508031572757484
"CCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
",4.27522,0.685559604418,2.521773537865231
"CN1CCN(C(=O)C2CC(=O)NC(=O)C2)CC1
",-1.1868,0.6160125077,2.356103570383928
"CCCOc1c(Cl)cc(C(=O)N2C[C@@H](C)OC[C@@H]2C)cc1OCC
",3.7769,0.755620151698,3.0745062895459134
"COc1ccc([C@@H]2C[C@@H](c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC
",4.06704,0.6776282178599999,3.5789686475683378
"CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc4nonc4c3)n2C)cc1
",3.8725,0.467940942899,2.3590304451542203
"CC(=O)NCc1ccc(C(=O)N2CC[NH+](C)C[C@H]2C)o1
",-0.7253,0.8015455488500001,4.213056273954326
"C#CCNC(=O)N[C@@H](C)Cc1cc(C)cc(C)c1
",2.16684,0.785595607051,2.764382861118495
"Cn1ccnc1[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(F)cc1
",3.7089,0.623374979007,2.9341769579609536
"COc1ccccc1NC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O
",1.7968,0.7808654215749999,2.390439005289464
"C[C@@H]1CCCC[C@@H]1OCc1cc(F)cc(Br)c1
",4.6835,0.7522553689720001,2.904964280683167
"CN(CCN1CC[NH2+]CC1)C(=O)C[C@@H]1CCCCO1
",-0.7170000000000001,0.749247397295,3.939298587870448
"CC[C@H]1C[NH+]2CCC[C@@H]2CN1[C@@H]1CCCc2ccccc21
",2.2055,0.877712370576,4.684278018495442
"O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1)c1cccs1
",3.3315,0.823689510653,3.7537593913928937
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1Cl
",2.7916,0.609040670863,3.259564864707433
"CC[C@@H](C)NC(=O)COc1cccc2c1OC(C)(C)C2
",2.6936,0.895955422137,2.665896628548559
"O=S(=O)(c1ccc(OC(F)(F)F)cc1)N(Cc1ccccc1)c1ccccn1
",4.3757,0.581894558882,2.1452498036694787
"COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2Cl)Nc2nnnn21
",3.4137,0.490223441225,3.2334769980691016
"COc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1
",3.7614,0.513100975956,2.384164704442508
"Cc1cc([C@H](O)C(C)(C)N2CCOCC2)cs1
",2.20072,0.901130487849,3.4771238262460042
"COc1ccc2c(c1)OC[C@H](Cc1cc(C(=O)NC(C)C)ccn1)C2
",3.0222,0.8989454945550001,2.84883903082298
"O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc(F)cc1F
",3.7994,0.767469164252,1.9608789578361725
"Cc1cccc(C(=O)[O-])c1OC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.17352,0.834996300342,4.359194771385331
"CC[C@H](C)n1cnc2sc(C(C)=O)c(C)c2c1=O
",2.94002,0.793555135369,2.949713689218965
"C[C@@H]1CCCC[NH+]1C[C@@H]1CCCN(C(=O)[C@H](O)c2ccccc2)C1
",1.4159,0.8854081741500001,4.3482675257128
"O=C(C[C@H](O)c1ccccc1)N1CCC(c2c[nH]c3ccccc23)CC1
",3.9976,0.722323993906,2.5930034105854483
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)NC[C@H]3CC[NH+](C)C3)cc2)n1
",-0.63058,0.578494902306,4.170744587781982
"C[C@H](c1nc(-c2cccs2)no1)[NH+]1CCC(OCc2ccc(F)cc2)CC1
",3.2623,0.692703378449,3.8126664232150222
"COC(=O)c1ccc([C@@H](C)OC(=O)C=C2CCSCC2)cc1
",3.5308,0.612678810626,3.15512245788279
"Cc1csc(N(C)C(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)n1
",1.97802,0.7962855952689999,3.5356250356916714
"O=C1COc2ncc(C(=O)NCCCNC(=O)C3CCC3)cc2N1
",0.4487,0.669044033644,2.4661828039900198
"O[C@@H](CSc1ccccn1)c1ccccc1
",2.9073,0.8143696275200001,2.3849595659076237
"CC(C)Oc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1
",3.7253,0.908940912252,3.08949981504704
"CN(CC(=O)NC[C@@H](O)c1ccco1)C(=O)c1cccs1
",1.2629,0.851306391847,2.809677851716588
"CCc1c(C(=O)N[C@H]2CC[C@@H](SC)C2)cnn1-c1ccc(C)cc1
",3.75702,0.872787496443,3.1794011476290085
"CCN/C(=[NH+]\CC)SCC(=O)N1CCCC[C@@H]1CC
",0.5767,0.584853296037,3.862172043471453
"Cc1cc(CC(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)no1
",0.52512,0.874171645679,2.7326733385726993
"O=C(NCCc1cccc(Cl)c1)[C@H]1CCCCN1S(=O)(=O)c1cccs1
",3.3036,0.777225459058,2.5885849512354118
"CN(C(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)c(F)c1
",2.7318,0.533427857205,2.1981147522323887
"NC(=O)COc1cccc(CNC(=O)[C@H]2Cc3cccc(F)c3O2)c1
",1.3097,0.8359236398450001,2.6945148704762834
"CN(CCc1ccncc1)C(=O)CCCc1ccc2c(c1)CC(=O)N2
",2.6,0.8423023834469999,2.3510762361766435
"CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(OC)c2)NC(=O)N[C@]1(O)C(F)(F)F
",1.1849,0.592157648352,3.5694376379913417
"CCc1ccc([C@H](C)[NH2+]Cc2cccc(-c3ccccn3)c2)o1
",3.7286,0.7323000322300001,3.4574929012984743
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(Cc1ccco1)CC2
",1.3096,0.881544048881,5.272316973773833
"Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21
",2.50584,0.6588883789850001,4.293217888616514
"CC(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3csc(Nc4ccccc4F)n3)C2)CC1
",2.5687,0.757986440053,2.8089135030870622
"O=C(CCc1ccc(=O)[nH]n1)N1CCC[NH+](Cc2cccc(F)c2)CC1
",0.159,0.8195725448540001,3.8981534834599434
"Cc1ccc(-c2csc(=S)n2CC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
",4.61831,0.513828759256,3.8022276702267033
"Cc1cc(C)n(-c2ccc(N3CCC(C(=O)Nc4cccc(C)c4C)CC3)nn2)n1
",3.75108,0.6958261427600001,2.3231040779870598
"C[C@H](OC(=O)c1cn(Cc2cccnc2)nn1)c1nccs1
",2.0959,0.673252657627,3.0391211396445774
"NC(=O)NCCC(=O)NCCCn1cc[nH+]c1
",-1.1331,0.552595331972,3.466935812609787
"COc1ccc(N(C(=O)c2ccccc2Cl)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
",3.5747,0.420199631018,2.38905812063058
"[NH3+][C@H](Cc1ccncc1Cl)c1cncc(Br)c1
",2.4182,0.945933529072,3.566637921990684
"CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc(F)cc2F)O3)cc1
",3.7688,0.6324858240219999,2.675564334203454
"CCN(CC)c1ccc(/C=N\N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(O)c1
",2.6264,0.698560957191,3.540528698508817
"COc1cccc(-c2cc(C(=O)NCC[NH+]3CCC[C@H](C(N)=O)C3)n[nH]2)c1
",-0.4047,0.5489089149899999,4.088553992848463
"CC(C)[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)NC(C)(C)C
",3.5646,0.7980184915080001,3.349848735798424
"Cc1cccc(N[C@@H](C)C(=O)NC(=O)NCCc2cccs2)c1
",2.92542,0.75538303618,2.5416755066150856
"COc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C(N)=O)cc1
",2.3199,0.887186793785,2.4056633180850135
"CCOC[C@H]1CCCN(C(=O)N[C@@H](C)CN2CC[NH+](C)CC2)C1
",-0.3367,0.727107828496,4.198977723295734
"Cc1cc(C)n(C[C@H](C)CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)n1
",1.7910400000000002,0.803992503026,3.599260997924862
"Cc1cc(F)ccc1S(=O)(=O)N1CCC(NC(=O)Oc2ccccc2)CC1
",3.07582,0.857244659544,2.0997223181133258
"Cc1ccccc1[C@@H](NC(=O)C(=O)Nc1ccn(C)n1)C1CC1
",1.93452,0.852011853942,2.875857988123963
"NC(=O)NCC(=O)NC1CCCCC1
",0.1036,0.618228405773,1.9308036626152152
"CCC[C@H]1C(=O)NC(=O)C[C@@H]1c1sccc1C
",2.60292,0.836965236053,3.561976862516226
"COc1ccc(NC(=O)NNC(=O)[C@@H]2CC(c3cccnc3)=NO2)cc1
",1.4361,0.725512809525,2.7717374834599418
"CCC[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)C1CCOCC1
",2.7517,0.872432829259,4.122021006866521
"CC(C)(C)OC(=O)c1ccc(C(=O)NC[C@@](C)(O)c2ccccc2)cc1
",3.2794,0.793673532373,2.4653251931024123
"CCOc1ccc(N2C(=O)S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1
",5.4944,0.277523983825,2.382069088217781
"CN(Cc1cccnc1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",1.4791,0.83787689815,3.2475765479114465
"CC(C)(C)CC(=O)NC[C@H]1CCC[NH+](Cc2cccs2)C1
",2.0954,0.861406580698,4.344685566341272
"CC[C@@H]1CC(=O)N(C[C@@H](O)C(C)(C)C)C1
",1.6519,0.780620693997,3.411286808770786
"Nc1cc(Br)ccc1C(=O)NCCS(N)(=O)=O
",0.0496,0.698182492198,2.18590350491748
"CCc1ccc(O)c(C(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)c1
",1.9703,0.8469226362989999,2.3114245448339723
"CC1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)CC1
",2.9709,0.844716497993,2.4518491287247706
"CCC(=O)O[C@]1(c2ccccc2)CC[NH+](C)C[C@H]1C
",1.3896,0.843425336658,4.517332588991682
"Cc1ccccc1-n1c(C)nnc1S[C@H](C)C(=O)N1CCCC1
",2.98714,0.800676122304,2.559240950402069
"Cc1nc[nH]c1C(=O)N1CCc2onc(-c3cccc(F)c3)c2C1
",2.71072,0.781879175732,2.8086990247258043
"Cc1cc(-c2c[nH+]c(N)cc2C)ccc1F
",2.50584,0.7819407568800001,3.276737286537143
"O=C1Nc2ccccc2/C1=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O
",3.2085,0.572554840351,2.4502012654817467
"CCCN(CCO)C(=O)N[C@H]1CCC[C@@H]1c1ccc(F)cc1
",2.8757,0.842227793294,2.9744426131013264
"CCOCc1ccccc1CNC(=O)N1CCc2ccc(OC)cc2C1
",3.4996,0.844322914129,2.1493464125405843
"O=C1N(c2cccc(Br)c2)CCC12CC[NH2+]CC2
",1.5294,0.846938907014,3.968971455491155
"CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2
",3.5433,0.882059301477,3.7103448118800113
"CC[C@@H](C)NC(=O)[C@@H]1CSCN1C(=O)Cc1ccc(F)cc1F
",2.3235,0.894623058653,3.1044549168713877
"CCOc1ccc(NC(=S)NC(C)(C)CC)cc1
",3.5603,0.7792027242749999,1.9751783773262959
"O=C(NCc1ncccc1F)N1CCOC[C@@H]1C1CC1
",1.5411,0.921361465237,3.0302391092257768
"COc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1
",2.924,0.859351917849,1.9454472639229048
"Cc1ccc(Cl)cc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCC(C)CC2)c1C
",3.91116,0.695709970311,2.3376836012184916
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2cccs2)cs1
",3.1063,0.7077470494600001,2.123233928484336
"O=C(CCc1c(F)cccc1F)NCc1nnc2n1CCC2
",1.7515,0.92219248467,2.3126772033406042
"COc1ccc(-n2ccc(CNc3ccc4ccccc4n3)n2)cc1
",4.0412,0.5781259721,2.0908212985467056
"CC(C)(C)CC(=O)N1CCC2(CC1)Nc1ccccc1C(=O)N2CC(F)(F)F
",3.8715,0.797796344171,3.2905478625455853
"O=C(CSC(=S)N1CCCC1)N1CCN(Cc2cccs2)CC1
",2.5062,0.7593160690780001,2.3693069371529383
"CC(C)C(=O)N[C@@H](C)c1ccc(OCc2cccnc2)cc1
",3.4938,0.8679681819859999,2.30441923207634
"c1ccc(Sc2ccncc2)c(C[NH2+]C2CC2)c1
",2.4586,0.8908717117,3.2349535972546146
"COC(=O)[C@H](NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)c1ccccc1
",3.779,0.45124398514,2.841641519552008
"COc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1Cl
",1.7651,0.672151679201,3.5400098568098297
"C[NH2+][C@@H](C)c1cc2ccccc2o1
",1.6869999999999998,0.746958825054,3.5588089331942983
"Cc1ccc2[nH]cc(CCC(=O)Nc3ccnc(N(C)C)n3)c2c1
",2.90362,0.750665248347,2.348948641094092
"Cc1cc(C)n(CCc2nc(-c3ccc(C)o3)cs2)n1
",3.76756,0.711756748863,2.4965498034886022
"CC(C)[C@@H](O)CCNC(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
",2.3582,0.716209007106,2.9507217054732706
"CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1cccc2[nH]ccc12
",1.1285,0.8884105388019999,3.4789634068214594
"COCCC(=O)Nc1ccc2c(c1)CN(Cc1ccc3cc(F)ccc3n1)CC2
",3.9072,0.667198067878,2.2864467896530947
"Cc1cc(/C=N\NC(=O)c2cccc(Cl)c2)c(C)n1-c1cccc([N+](=O)[O-])c1
",4.41964,0.37611520237,2.241579734011776
"Cc1cccnc1CN1CCN(C(=O)CCn2cc(Cl)cn2)CC1
",1.97442,0.833977410739,2.3247619009799845
"Cc1cc(C)n(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)c(=O)c1
",2.97356,0.886236314425,3.3753962005871267
"C[C@H](O)c1cc[nH+]c(N2CCC[C@H]2CO)c1
",0.5151,0.8005969893529999,4.4415194434217105
"N#Cc1cccc(CNC(=O)CCOc2ccc(C=O)cc2)c1
",2.45608,0.7964468276919999,1.990883129617192
"[NH3+]CCOCC(=O)Nc1ccc(C(=O)[O-])c(Cl)c1
",-1.0995,0.674888020112,3.1544270429463888
"CC[C@H](C)C[C@H](C)NC(=O)N(C)[C@@H]1CCN(CC(F)(F)F)C1=O
",2.6157,0.8075269597120001,3.782103607120245
"C[NH+](C)CCCN1C(=O)C([O-])=C(C(=O)c2ccncc2)[C@H]1c1ccc(O)cc1
",-0.2976,0.664617946723,3.9178757043394175
"CN(CC[NH+]1CCCC1)CC(=O)Nc1cccnc1
",-0.3694,0.763101772234,3.585233558909133
"COc1ccc2c(=O)cc(C(=O)NCc3ccccn3)oc2c1
",2.1266,0.8010510973649999,2.0609446680787293
"CCCCNC(=O)[C@H](C)OC(=O)c1cncc(C)c1
",1.85162,0.63278201846,2.4617395884083724
"CCOC(=O)C[C@@H]1CCCC[NH+]1Cc1nc(-c2ccsc2)oc1C
",2.60212,0.8124258236830001,4.364805377414568
"CC(=O)c1ccc(OCC(=O)NNC(=O)c2cc(C)oc2C)cc1
",1.93904,0.648491050159,2.0458125242697385
"O=C1C[C@H](c2cccc3[nH]ccc23)c2c(nc3ccccn23)CN1
",2.9674,0.561485320075,3.236902722146647
"N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1
",3.01178,0.750769856018,2.1494207310687905
"O=C(NC1CCC([NH+]2CCCCC2)CC1)C1CC=CC1
",1.4488,0.759861525081,3.9157927184683614
"Cc1cc(CNC(=O)c2c(C)nn(C)c2C)ccc1F
",2.41446,0.934845424021,2.0299927184683604
"CCOC(=O)c1cc2n(n1)[C@H](C(F)(F)C(F)(F)F)C[C@H](c1ccc(F)cc1)N2
",4.4945,0.573253275472,3.863611670630778
"CS(=O)(=O)CCSc1ccc2nnc(-c3ccccc3F)n2n1
",2.0671,0.657243337979,2.5094192996010527
"Cc1ccc(-n2ncc3c(=O)nc(SCC(=O)Nc4cccc(Cl)c4)[nH]c32)cc1
",3.80142,0.363094268949,2.427383735237628
"COC(=O)[C@@H](C)SCC(=O)Nc1ccc(C(F)(F)F)cc1
",2.9386,0.83967126195,2.450200812230648
"COc1cc(OC)nc(N2CCN(C(=O)c3ccccc3NC(=O)Nc3ccc(F)cc3F)CC2)n1
",3.3784,0.526037682772,2.41783719996104
"CCCc1nnc([S-])n1CC(=O)NCc1cc(F)cc(OC)c1
",1.6005,0.784262625121,2.805268138358448
"C[NH+](Cc1nc(-c2cccc(Cl)c2)no1)[C@@H](CCO)c1ccccc1
",2.5284,0.679848477222,3.7453998965577138
"c1ccc(-n2cnc(C[NH+]3CC[C@@]4(CCOC4)C3)n2)cc1
",0.4626,0.909531913824,4.897712384699632
"COc1ccccc1CN1CCN(C(=O)Nc2ccccc2C)CC1
",3.35332,0.911584434389,1.756760851561257
"CN1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1
",-0.1461,0.8814721503470001,2.0663828498969106
"CCNc1ncc(CN(CC)Cc2cccc(C)n2)s1
",3.30042,0.834467492621,2.521458305512894
"CC(C)c1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3)=C2C#N)cc1
",4.520580000000002,0.7078069135609999,2.743745290752029
"Cc1ccc(C(F)(F)F)cc1NCCO
",2.4180200000000003,0.817827836895,1.9407523495731471
"O=C(CNC(=O)c1ccccn1)NC[C@H]1CCC[C@@H]1O
",0.0886,0.7302500123019999,2.8310245772299982
"Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)c1
",1.86104,0.528335601267,2.7692479539389403
"CC[NH+](CC)CC(=O)N1CCN(C(=O)C(=O)Nc2cccnc2)CC1
",-1.3844,0.678985055794,3.1673699174953254
"CCNC(=O)NC1CCC(OC(=O)[C@H](C)Cc2cccs2)CC1
",3.1002,0.773466055144,2.908349352768932
"CCCCN(C(=O)N[C@H](C)Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1
",3.2332400000000003,0.777207452622,3.1873724618707344
"CC[C@@H](C)n1ncc(C(=O)NCc2csc(C(C)(C)C)n2)c1C1CC1
",4.4155,0.794083803069,3.2570504609421564
"Cc1cccn2cc(-c3ccc4c(c3)OCO4)nc12
",3.03842,0.659998383699,2.1917764160519884
"CC(C)n1cnnc1S(=O)(=O)[C@H](C)C(=O)N[C@@H](C)c1ccccc1
",1.8986,0.863807006222,3.254397618217244
"C[C@@H]1CN(c2ncc(Br)cc2CO)C[C@H]1C
",2.4286,0.906215801557,3.358499932932201
"CC[C@@H](CNC(=O)c1ccc(Br)o1)[NH+]1CCc2ccccc2C1
",2.1917,0.84071398751,4.1769643074807785
"C[NH+](CCNS(C)(=O)=O)C1CCC(c2ccc(O)cc2)CC1
",0.4823,0.7263022809309999,3.8251076386988014
"CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1
",0.5077,0.632310128866,4.270382870239174
"O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cncc(Br)c1
",3.0848,0.737036421708,2.3033946768997176
"COc1ccccc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(Cl)cc1
",3.64632,0.658768679926,3.1808558204283504
"NC(=O)[C@@H]1CCC[C@@H]1NC(=O)NCc1ccc(C(F)(F)F)cc1
",2.1586,0.7934063784450001,2.884439532256005
"CC(=O)N1CCN(C(=O)[C@@H](C)Nc2ccc(N(C)Cc3ccccc3)cc2)CC1
",2.8141,0.81328020867,2.546456172553155
"CCC[C@@H]1C[NH2+]CC[C@H]1c1ccc(C)cc1
",2.46202,0.8019318807250001,3.988140781214353
"CC(C)CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1
",4.857,0.697110381662,3.0711690764077906
"CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O
",2.1699200000000003,0.80329311447,4.481505895775408
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
",2.1501,0.6676303008860001,3.584041736392217
"Cn1ncc(N2CC[C@@H](CNC(=O)c3c[nH]c(-c4ccccc4)n3)C2)cc1=O
",1.4267,0.707360910274,3.202666171137576
"CCCn1cc(C[NH2+]C[C@H](C)O)c2ccccc21
",1.4955,0.805495385011,3.6505637457800515
"C=C(CN1C[C@@H](CC)CC1=O)C(=O)OCC
",1.3642,0.5297453452650001,3.1295567341031107
"COC(=O)[C@@H]1Cc2cccc(S(=O)(=O)N3CCCC3)c2C1
",1.3589,0.79952562955,2.7355469521077214
"Cc1cscc1C(=O)NC1(/C(N)=N/O)CC[NH+](C)CC1
",-0.41998,0.274164955711,4.2796293618250045
"CC(C)N(C[C@@H](C)O)C(=O)Nc1ccccc1O[C@H](C)c1ccccc1
",4.4497,0.737089111666,2.918568534460116
"CN1C(=O)CCC[C@H](C(=O)[O-])[C@@H]1c1cccc(C2CC2)c1
",1.6135,0.85528643353,3.4521133683463967
"COc1ccccc1N1CCN(C(=O)Cc2cc(C)on2)CC1
",1.88292,0.8674760922910001,2.0364348778689383
"C[C@@H]1CCc2c(sc3ncn4c([S-])nnc4c23)C1
",2.3696,0.591212576635,3.7757989702840535
"CCN(C[C@@H]1CCCO1)C(=O)Nc1cccc([N+](=O)[O-])c1C
",2.93602,0.663198165821,2.6696710687114127
"CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)CC1
",3.9027,0.631628353039,3.6905827388689856
"Cc1cc(C[C@H]([NH3+])[C@@H]2C[NH+]3CCN2CC3)n(C)n1
",-2.53578,0.656901762342,6.172199172093422
"Cc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CC(C)(C)C)n1
",1.03292,0.879550101096,4.255453974445813
"CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)C(=O)N2CCOCC2)c1C
",0.81124,0.8159249344059999,2.764597930741827
"COC(=O)c1cc(Nc2cccnc2C)c(F)cc1N
",2.64152,0.662540863664,2.2446274037830456
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",4.6323,0.7156628952399999,2.975303640941169
"C[C@@H]1C[C@@H]1CN(C)c1cc2c(cc1Cl)C(=O)C(=O)N2
",2.567,0.862840903866,3.465662083543597
"CC(C)(C[NH+]1CCCC[C@@H]1CCO)C(=O)NN
",-1.1777,0.294307143036,5.03295420543233
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+]C[C@@H]1CCC[C@H](O)C1
",2.3855,0.855273216812,3.94903970074785
"CC1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccccc2)CC1
",2.2118,0.906545353178,2.1621418340903524
"[NH3+]CCCCC/C(=N/O)c1ccccn1
",1.0622,0.32166834563700003,3.2261656769434515
"CCOC[C@@H]1CC[NH+](Cc2c(C#N)c(C)nn2-c2ccccc2)C1
",1.4937,0.8839557486190001,4.2307946750734295
"CCCNC(=O)c1ccc(N[C@@H](C)c2c(F)cccc2OC)nc1
",3.5422,0.795184702972,2.592475943795714
"O=C(NCCCNc1ncccn1)c1cn2cccnc2n1
",0.7513,0.662676134089,2.5086805169500717
"CNC(=O)c1ccc(NCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1Cl
",2.516,0.629398588258,2.9298781498447326
"Cc1cccc(N2N=C(C(=O)NCc3ccccc3)CCC2=O)c1
",2.79422,0.935210936505,2.0629331384381797
"Cc1ccsc1-c1nc(C)c(C)nc1N
",2.71256,0.798182523663,2.624802161955886
"COc1ccc2cc(/C=C3\C([O-])=NC(=S)N3C(C)=O)c(=O)[nH]c2c1
",0.7834,0.827032817016,3.2780929438501585
"N#Cc1cccc(NC(=O)OC2CC(C[NH3+])C2)c1
",1.1272799999999998,0.847974348043,2.8859215798380693
"CCO/C=C(/C#N)C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1
",1.8403,0.48429388291,2.724767465281527
"COC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1
",2.7452,0.689919567172,1.7826990247258063
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)o2)cc1
",5.57612,0.585795218498,3.2314313138089164
"Cc1cc(C)cc(NC(=O)N2CCC[C@H]2c2cc(C(C)C)on2)c1
",4.7838400000000005,0.8431414415780001,2.9252961504547272
"CN(C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
",3.985,0.828053158681,1.914594227300249
"CCOc1cn(-c2ccccc2)nc1C(=O)Nc1sccc1C#N
",3.4564800000000004,0.755933488928,2.3140200949599183
"CC(C)C1CCC(C(=O)[O-])([C@H](C)[C@@H](C)O)CC1
",1.5858,0.8199537684520001,4.096718738725126
"CCc1cc(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cs1
",2.608,0.589425242318,4.245506884190418
"CCCn1cc[nH+]c1[C@@H](NCC)[C@H](C)OC
",1.3977,0.771180864831,4.688215317547584
"COCCOc1ccccc1CNc1cc(C)ccc1C
",3.94074,0.755104236509,1.7908382358167856
"C[C@@H](CNC(=O)C=C1CCCCC1)c1nc(-c2ccccc2)no1
",3.8468,0.8212024368269999,2.968585545239048
"CC1=C2C(=O)N=C(CSC3=NN[C@@H](C)N3Cc3ccccc3)N=C2S[C@@H]1C
",3.2310000000000003,0.8285943082680001,4.412611535306006
"C=CC(=O)n1c(=O)oc2cc(Br)ccc21
",2.1832,0.746985480178,2.8024719555768995
"[NH3+][C@H]1CCC[C@H](C(F)(F)F)C1
",1.3494,0.571308814448,4.363422869357345
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)c1
",3.5261400000000003,0.373148697021,2.174339777872955
"O=C(c1cc(=O)c2ccccc2o1)N1CCC(Cn2ccc3cccnc32)CC1
",3.6951,0.522732064602,2.487812432833442
"COCc1c(C(=O)NCc2ccccc2Cl)nnn1-c1cccc(C)c1
",3.30552,0.709738455917,2.1956326079667794
"C[NH+](C)C(C)(C)C(=O)[C@H]1CCc2cccnc21
",0.6036,0.845103277459,4.106125840050884
"O=C(C=C1CCSCC1)Nc1ccc(OCC2CCOCC2)cc1
",3.8839,0.794547922736,2.6954921756043198
"CC(C)n1ccc(C/C=C/CCCl)n1
",3.1916,0.533640506808,3.056045082733558
"CCOC(=O)c1cc(Cn2c(=O)c(OCC)nc3cnccc32)on1
",1.4032,0.623786857863,2.626746144085635
"O=C(Cc1ccc2ccccc2c1)N[C@@H]1CCCN(c2ncccn2)C1
",2.9575,0.781563901077,2.5334374554879133
"CCc1cccc(NC(=O)NCc2nnc3n2CCCCC3)c1
",2.8886,0.904091140318,2.1718587167166583
"[NH3+]C[C@@H]1CCC[C@H]1[NH+]1CCC(O)CC1
",-1.5634,0.5255548868850001,5.7962234768424405
"COc1ccc2c(c1)C=C(C(=O)N[C@@H](C#N)c1ccc(Cl)cc1)CO2
",3.5054800000000004,0.8910100217170001,2.9137969939865744
"CC[NH2+]CC1(CN2C[C@H]3CCC[NH+]3C[C@@H]2C)CCOCC1
",-0.8821,0.723998986854,5.820800834149827
"CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2
",4.3127,0.515711567868,3.3657663199367733
"Cn1cnc(CNC(=O)[C@@H](OC(C)(C)C)c2ccccc2)n1
",1.9877,0.921589105617,3.0605252931754734
"Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)C[C@@H]1CCOC1)C2
",-0.11868,0.8685767693449999,4.650584091400039
"O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2ccc(Br)cc2)n[nH]1
",4.3956,0.463617302593,2.3231409436522643
"O=C([O-])CC(=O)OC/C=C\c1ccccc1
",0.383,0.541821241089,2.6023977061175643
"NC(=O)[C@H]([NH2+]Cc1ccc2c(c1)CCC2)c1ccc(F)cc1
",1.6044,0.8730665291069999,3.4413692852489732
"CCCN1C(=O)CCc2cc(NC(=O)c3cscc3C)ccc21
",3.99802,0.8895788546439999,2.443535039246024
"C[C@@H]([NH3+])C[NH2+]C1C(C)(C)C1(C)C
",-0.3852,0.604072731231,5.398957629674675
"CCCc1c(C(=O)NOCC(N)=O)[nH]c(C)c1C(C)=O
",0.62492,0.511102574278,2.7483372757978253
"Cc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)c1C
",3.49114,0.548561461072,2.170329461858936
"CC[C@H](C)[C@H](C)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1
",3.1284,0.801974605881,2.5949627867985985
"CC1=NC(=O)[C@H]2C(=C1)OC(N)=C(C#N)[C@@H]2c1cccc(Cl)c1
",2.64888,0.8597670224420001,3.890978259686365
"COc1ccc(C[NH+]2CCCN(C(=O)C[NH+]3CCC(CO)CC3)CC2)cc1
",-1.4004,0.604630680873,4.725236133349097
"C[C@@]1(c2ccccc2)CN(Cc2ccccc2)c2ccccc2CN1
",4.7118,0.715594497647,2.7142597125014074
"O=C(Cc1ccc(Cl)cc1Cl)NNC(=O)c1ccccc1
",2.9971,0.844533494618,1.723053529167501
"O=C([O-])[C@]1(CCc2cccnc2)C[C@H]2CC[C@@H]1O2
",0.7018,0.797987336044,4.806830583241288
"O=C(NC[C@H](Cc1cccc(F)c1)N1CCCC1=O)c1ccc[nH]c1=O
",1.4775,0.829593590088,2.92496416121462
"CCN(CC)C(=O)C[C@H](C)[NH2+]C[C@@]1(O)CCc2ccccc21
",1.0308,0.8013292659550001,4.014170441275268
"COC[C@H](Nc1ccc2nnc(C3CC3)n2n1)c1ccc(C)o1
",2.70272,0.750302109795,3.302877109627458
"Nc1ccc(F)cc1-c1nc(-c2ccc(Cl)cn2)no1
",3.1733,0.722972427469,2.276716605108037
"Cc1nsc(N2CCC[NH+](CC(=O)N3CCC[C@H](C)C3)CC2)n1
",0.20002,0.8768704499299999,4.449773398389869
"CC(C)(C)CNn1cccc1
",2.0777,0.689139970875,3.099566490143383
"Cc1ccc([C@H](C)NC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)s1
",3.14742,0.84972839318,3.679888922480617
"Cc1ccc(/C=C/C(=O)N2CCc3c(sc4ncnc(N)c34)C2)cc1
",3.1800200000000003,0.710238875673,2.445632005407411
"C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Br)cc1
",2.3863,0.522981991954,3.1204671757676348
"C[C@H]1C[C@@H](CC(=O)NCCCn2cc[nH+]c2)CC(C)(C)C1
",2.661,0.80211490918,4.314737978336057
"CC(C)Cc1nnc(NC(=O)CCC(=O)N2C[C@@H](C)C[C@H](C)C2)s1
",2.9598,0.845802763477,3.1064783175179427
"COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2[C@H](C)[NH+]2CCCCC2)cc1
",1.3566,0.654742241241,3.6786913899063713
"CC(C)Sc1nnc2ccc(-c3cccnc3)nn12
",2.6868,0.682570550183,2.4737096428252165
"C[C@@H](CCCO)NC(=O)NCc1ccc(Cl)cc1Cl
",2.9536,0.7493894230470001,2.475798760006006
"O=C(NCC1([NH+]2CCSCC2)CCCCC1)N[C@H]1CC(=O)N(C2CC2)C1
",0.3835,0.659401193708,4.361355329613788
"Cc1ccnc(NNC(=O)CCn2cnc3c(C)cccc3c2=O)c1
",1.94174,0.698671063795,2.384112774638181
"Cn1cc(CNCC2([NH+]3CCCCC3)CCOCC2)c(-c2ccccc2)n1
",1.7947,0.8218119294030001,3.6224948079918686
"Cc1cnn(-c2ccccc2)c1NC(=O)C[C@H]1C=CCC1
",3.4755199999999995,0.853102688924,2.8810097430539248
"CC[C@@H]([NH2+]C[C@]1(C)CCCO1)c1cc(Br)ccc1O
",2.7383,0.868037594199,4.3760743092756895
"CC(C)(C)OC(=O)C1CCC(NC(=O)c2cnc(Cl)c(Cl)c2)CC1
",4.0187,0.6190449013930001,2.308946413457475
"Cc1ccccc1[C@@H]1CN(C(=O)NCc2[nH+]ccn2CC(C)C)[C@H](C)CO1
",2.9382200000000003,0.870443727871,4.199983731530834
"O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)c2cc3c(cc2N1)OCO3
",3.451,0.649871306547,2.9743903997962544
"O=C(C[C@@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1
",1.0107,0.828680142369,3.255420406103391
"O=C(NCCC(F)(F)F)N1CCOc2ccccc2C1
",2.543,0.906691704752,2.2576861250617686
"Cn1cc(C(=O)N2CCC[C@@H]2[C@H]2CCC[C@@H]2O)cn1
",1.1857,0.882315763378,3.3973499571581067
"Cc1oc(C)c(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)c1C
",2.47406,0.943302539887,2.5598059830695323
"COc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1
",2.8251,0.819713101985,2.664078785339136
"Cc1cc(C)n(-c2ccc(NC(=O)CCNC(N)=O)cn2)n1
",0.8810399999999999,0.771735462206,2.2061215917390893
"O=C([O-])[C@H]1[NH+]=c2ccccc2=C1C[NH2+]CCc1ccccc1
",-3.5243,0.550269405946,4.620367053106118
"C[C@@H]1Cc2cc(C(=O)CSc3nc(N)cc(=O)[nH]3)ccc2N1S(C)(=O)=O
",1.0377,0.446660677395,3.224970046840223
"CC[S@](=O)CC(=O)Nc1cc(C)cc(C)c1
",2.01054,0.8776903749930001,2.7124687197918416
"Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1
",0.97702,0.900980964384,2.983207605141665
"C=CCn1c(C2CC2)nnc1[S@](=O)Cc1ccc(OC)c(F)c1
",2.797,0.7256876309070001,3.249582988123961
"O=C1C[C@@H](c2ccccc2)N(CCOc2ccc(Cl)cc2Cl)CCN1
",3.9354,0.827071660715,2.6458196917113863
"CS(=O)(=O)c1ccc(-n2nnnc2C[S@@](=O)C2CCCCC2)cc1
",1.6472,0.8029282578229999,3.14128949481888
"C[NH2+][C@H](c1ccc(C)s1)[C@H](C)c1ccncc1
",2.48952,0.882620729494,4.027255626837011
"Fc1cc(Cl)ccc1OC1CC[NH2+]CC1
",1.5837,0.827820557671,3.4547399166572266
"Cc1nc(=O)[nH]c(C)c1CC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-1.08386,0.8019143239059999,3.9230906324615926
"O=C(NCc1cccs1)c1ccc(COc2cc(Cl)ccc2Cl)o1
",5.1569,0.616278797682,2.153757887602058
"CC(C)N1C(=O)C[C@@H](NC(=O)[C@@H](C)c2ccc(Cl)s2)C1=O
",2.1571,0.8641641867859999,3.411720028065988
"C[C@@H](O)CNC(=O)CN1CCN(c2ccccc2F)C1=O
",0.5647,0.849729265789,2.6587838266300423
"COc1cccc(NC(=O)CN(C)C(=O)CN2CCc3ccccc32)c1
",2.1548,0.867420199153,2.021438637072809
"COc1cccc(CNC(=O)C(=O)Nc2ccc(F)c(F)c2)c1
",2.2283,0.8512281447769999,1.7991892922046018
"O=C(NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1)[C@@H]1C[C@@H]1c1ccccc1
",1.1246,0.740117598065,4.3475810183349415
"O=C(NCCNC(=O)c1ccccc1F)NC[C@@H]1CCC[C@H]1O
",1.0157,0.59738440055,2.813516658206975
"Cc1csc(CCNc2ncnc3sc4c(c23)CC[C@@H](C)C4)n1
",4.23562,0.738229194349,3.0432118450412977
"Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3[n+](C)c2N)cc1
",1.39562,0.422369792562,2.796521654145714
"Cc1cccc(N2C[C@@H](C(=O)NNC(=S)Nc3ccccc3)CC2=O)c1C
",2.67414,0.560024172254,2.581112635996247
"Cc1ccccc1CNC(=O)CNC(=O)c1ccoc1
",1.63422,0.876140981194,1.9737749047031805
"CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
",4.9022,0.5310781717899999,4.172682123350853
"CC(C)[C@@H](CCO)NC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1
",3.4726,0.7305773175660001,3.01767437282527
"CN(C)c1c(Cl)cccc1NC(=O)c1cccc(OCc2cn3ccccc3n2)c1
",4.885,0.461539951588,2.339716072094184
"COc1ccc(C(C)=O)cc1CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
",4.7797,0.539831619121,2.210288167836957
"CN(Cc1ccsc1)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccnc1
",2.3211,0.866083974946,3.3224352380886315
"CC1CC[NH+](CN2C(=O)C3(OCCCO3)c3ccccc32)CC1
",0.8952,0.894512909028,4.203660065477578
"CCN(CC)C(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12
",3.90032,0.6424949650899999,2.848786795859388
"CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2ccc(Cl)cc2)C3)cc1
",4.0729,0.585226267486,2.680079851444832
"CCOc1cc(F)ccc1NC(=O)NCc1ccc([S@@](C)=O)cc1
",3.2835,0.8257999173739999,2.5932157830609266
"Cc1ncsc1CNC(=O)N(C)[C@@H](C)c1ccc([S@](C)=O)cc1
",3.09152,0.889112788557,3.42306370808018
"CNc1c(C(=O)NCc2ccco2)cccc1C(F)(F)F
",3.2701,0.8954211968510001,2.2344937530581643
"CC[C@H]1CCCC[C@H]1NC(=O)NCC(=O)N1CCCC1
",1.8768,0.831456331066,2.8770909739911317
"CC[C@@H](C#N)OC(=O)c1sc2cccc(F)c2c1COC
",3.64578,0.7703459666179999,3.1367291847202283
"O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)-c1ccccc1C2=O
",1.1426,0.742790679215,2.447303506070132
"COc1ccccc1-n1cc(C(=O)N2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cn1
",4.5294,0.577709287226,3.020521925580137
"CSC[C@@H](C)C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",2.7271,0.8918152279260001,3.5734894990254737
"Cc1nc([N+](=O)[O-])cn1CC(=O)N(C)c1ccccc1C#N
",1.6344,0.635286990876,2.6855610494944493
"CN1CC[C@@H](C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)CC1=O
",2.8719,0.833952641708,2.860160479106288
"C[C@@H](/C=N/n1cnc2c([nH]c3ccc(F)cc32)c1=O)Cc1ccc(C(C)(C)C)cc1
",5.0271,0.465150647368,3.2235974333278783
"COc1ccc(C)cc1NC(=O)c1ccc2ccccc2n1
",3.80412,0.7740956570819999,1.7228969835603856
"C[C@@H]1CN(C(=O)C2CC[NH+](CCC(=O)N(C)CCC#N)CC2)C[C@@H](C)O1
",-0.32072,0.724595323102,4.430010842152424
"COc1ccc(C(C)=O)cc1COC(=O)c1cccc(C)c1C
",3.87164,0.600999576548,1.8836562564903168
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC[NH+](C(C)C)C3CC3)ccc21
",-0.1048,0.621810810664,3.755685323113247
"Cc1cc(N(C)C)ccc1CNC(=O)C#Cc1ccccc1
",2.72892,0.877913712464,2.30843104949445
"Cc1cc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])no1
",1.54852,0.5377505909120001,2.5193973464534056
"Cc1ccc(C(=O)c2c(F)cccc2F)cn1
",2.89922,0.740187346367,1.9485287749665796
"Cc1cccc(Oc2ccc(NC(=O)N(C)[C@@H](C)CC#N)cc2)c1
",4.5532,0.8387466398010001,2.5734137164708013
"Cc1nc(C[NH+]2CCC(CNC(=O)N[C@@H]3C=C[C@H](CO)C3)CC2)oc1C
",0.32254,0.560634981773,4.815932515749098
"Cc1cccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1
",4.10182,0.548523567488,1.83538025869443
"COc1ccc2c(c1)=[NH+][C@H](C(=O)N1CCC(CC(=O)NCc3cccnc3)CC1)C=2
",-1.1018,0.6700983398629999,3.595797793312721
"[S-]c1nnnn1-c1ccc2c(c1)OCO2
",0.2968,0.6602297562839999,3.04587997195077
"Clc1n[nH]c2nc3ccccc3nc12
",2.1595,0.612705404998,2.532127490007335
"CCOC(=O)C1(N(C)C2CCN(C(=O)CC)CC2)CCCCC1
",2.5852,0.7276545719769999,2.684477753743065
"Cc1c(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cnn1-c1ccccc1
",4.69302,0.476387405185,2.292229236192464
"CCn1nc(C)cc1C(=O)N1C[C@@H](c2ccccc2C)C[C@H]1C
",3.53804,0.848935919442,3.1511139141241347
"C[C@H](CCc1ccccc1)CC(=O)N1CC[S@](=O)C(C)(C)C1
",3.0149,0.826893243607,3.5044594702790515
"Cc1oc(-c2ccccc2)nc1CC(=O)N(CCC(F)(F)F)C1CCC1
",4.52602,0.7217228677770001,2.439450643309815
"CCN(CC(=O)NC)S(=O)(=O)c1ncn(C)c1Cl
",-0.1699,0.843357555143,2.673033429265237
"O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCSc1ccc(Cl)cc1
",3.4176,0.471082589852,2.218473797155969
"CCOCCN(C)C(=O)c1cnn(Cc2ccccc2)c1
",2.0399,0.735622029819,2.0840674665860157
"CO[C@@]1(C)C[C@@H](NC(=O)Cc2cc(C)on2)C1(C)C
",1.84532,0.908890859952,3.756007784901063
"C=CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)cc2c1=O
",3.9277,0.358970941917,2.359131832283365
"COc1ccccc1CC1CCN(Cn2nc(N(C)C)sc2=S)CC1
",3.66089,0.697528568173,2.6056414853640746
"CC[NH2+][C@H](CC1CC1)[C@@](C)(CC)N(C)C
",1.4687,0.685449009741,4.761364915279662
"O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1
",4.8435,0.430991362406,2.780523877519361
"CCOc1cccc2c1N[C@H](c1ccc(N(C)C)cc1)[C@@H]1CC=C[C@H]21
",4.9778,0.7647669261139999,3.3452593010922818
"Cc1cccc(C2(O)CCN(C(=O)c3nn4c(C)cc(C)nc4c3Cl)CC2)c1
",3.43176,0.702601856055,2.631396893775088
"Cc1ccc(=O)n(CC(=O)N[C@H]2CCCC[C@@H]2C)n1
",1.24662,0.902782205096,2.8389030465761262
"N#Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1Cl
",4.33568,0.676164006806,2.1376975926894204
"C[C@@H](O)CC(C)(C)CNC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.2235,0.5971536465089999,2.8771273599496503
"Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1ccccc1)CS2
",2.53574,0.8826504268590001,2.809156204781054
"CNC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1
",1.3509,0.7872696097859999,3.2773027104693164
"Cc1ccc([C@H](C)NC(=O)C[C@@H]2C=CCC2)cc1F
",3.66762,0.801049075524,2.975224962396154
"Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2cc(C#N)cn2C)cc1C
",2.66742,0.899916442781,3.0854556373060964
"CN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1
",3.5782,0.438516374313,3.3236878902383724
"C[C@@H]1CCN(C(=O)NCc2ccc(O)c(F)c2)CC[NH+]1Cc1ccccc1
",1.9202,0.7726531551129999,3.8098506961451655
"O=C([O-])CC1(NC(=O)Cc2ccc(F)cc2F)CCCC1
",1.0763,0.895408543676,2.7855038326337613
"CCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)C(C)C)CCO1
",2.6808,0.812989859801,3.132849230714505
"N/C(CCCCN1CC[NH+]2CCC[C@@H]2C1)=N/O
",-0.7340000000000001,0.204089425813,4.885048287747532
"Cc1ccc(CN(Cc2ccncc2)C(=S)Nc2ccc(Cl)cc2C)cc1
",5.75104,0.5458619264060001,2.070386501298561
"CNC(=O)c1ccc2c(c1)CCN2C(=O)C(C)C
",1.5913,0.868830935363,2.040925002130061
"CCn1cc(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)cn1
",3.9447,0.597263779617,3.051213239614616
"Cc1ccc(C)c(OCc2nnc(SCC(=O)NC3CCCCC3)o2)c1
",3.80644,0.719106341567,2.2539531817713527
"COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc([O-])nn2)cc1OC
",2.18512,0.739138844196,3.6820812095450215
"C[C@@H](CCc1ccccc1)NC(=O)C(=O)Nc1cccc(O)c1
",2.4682,0.7416633180600001,2.3185415421180444
"COCC[NH+](CC(=O)N(C)C)CC(=O)N1CCC[C@@H]2CCCC[C@@H]21
",-0.2129,0.720705999196,4.344609783945842
"CC1CCC(NC(=O)C[C@H]2CCCO2)CC1
",2.2504,0.80155283576,2.571890007806152
"Cc1ccccc1N1C(=O)c2cccc3c(C(=O)[O-])ccc(c23)C1=O
",2.31232,0.676662980345,2.412821785627191
"C[C@@H](NC(=O)N[C@@H]1CCCc2c1cnn2C)c1cccc(N2CCCC2)c1
",3.4581,0.851284158538,3.12704592399424
"CC[C@H]1CN(Cc2cnc(C3CCC3)s2)CCS1
",3.738,0.8126721887039999,3.420069976201215
"NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCc3ccccc32)cc1
",1.2998,0.8745047900139999,2.4621089496624218
"CN(CCOCC1CC1)C(=O)NCc1ccccc1Cl
",2.908,0.77955500427,2.1218504107760534
"C=CCn1c(C)cs/c1=N\c1ccc(C(=O)OCC)cc1
",3.45312,0.613597618087,2.4149387964426
"CN(C)c1cccc(C(=O)N2CCC([NH+]3CCc4ccccc4[C@H]3CC(=O)N3CCOCC3)CC2)c1
",1.7884,0.69808600911,3.9990594680692237
"O=C(CNC(=O)c1ccccc1Cl)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.7509,0.837886962077,3.0229444575370383
"O=S1(=O)C[C@@H](O)[C@H](n2cnnc2)C1
",-1.3915,0.641927199797,4.0076461026975885
"CCc1nn(C)cc1NC(=O)C(=O)NCc1cccc(-c2nc[nH]n2)c1
",1.0225,0.600335532656,2.9944845830187545
"Cc1csc([C@@H](C)NC(=O)Nc2c(C)cccc2C)n1
",3.95106,0.8678651148019999,2.585286838338769
"CC[NH+]1CCC[C@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",0.7914,0.470933986039,4.166056012605049
"C[C@H](SCc1ccccc1)C(=O)Nc1nc2ccc(F)cn2n1
",3.1288,0.770355081575,2.8298694173197667
"C=C(C)C[C@H]([NH3+])Cc1cc(F)cc(F)c1
",2.084,0.743185988109,3.611983112800198
"Oc1cccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2ccc(Oc3ncccn3)cc2)c1
",4.1864,0.361454208525,3.980741519750014
"C[C@@H]1OCC[C@@H]1[C@H](O)c1c(F)cc(F)cc1F
",2.5623,0.866744515921,3.828545967826431
"COC(=O)c1ccccc1NC(=O)N1CCC(N2CCN(Cc3cccc(F)c3)C(=O)C2=O)CC1
",2.4796,0.521132005828,2.4171028739781395
"C/C(=N/NC(=O)CNc1ccccc1C)c1ccc(O)cc1O
",2.35852,0.503787378425,2.1983544364353733
"C[C@@H]1CCCC[NH+]1CCNC(=O)CCc1ccc2c(ccn2C)c1
",1.6844,0.838712296757,4.08593781888614
"O=C(NCc1cscn1)C(=O)Nc1cccc(NC(=O)C2CC2)c1
",1.7465,0.7248628845749999,2.185682125256985
"CC[C@H](CCO)CNc1nnnn1C
",0.0306,0.694753436541,3.25161560927422
"Cc1occc1C(=O)NC1CCN(CC(=O)Nc2nccs2)CC1
",1.87742,0.866781920201,2.28925353977597
"COCc1cccc(N[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
",1.2789,0.853895183502,3.1048395322560047
"CC[NH2+][C@@H](C)c1ccccc1OCC1CC1
",2.1197,0.7834700763079999,3.4663653924215376
"CS(=O)(=O)c1cccc(C(=O)N(CCC(F)(F)F)C2CCCC2)c1
",3.4273,0.788799307738,2.3007430998480056
"Fc1ccc(OCCSc2nnc(N3CCCC3)s2)cc1
",3.4485,0.587947033041,2.1316895261393665
"CCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
",2.7655,0.4766450740250001,2.8110260812247745
"Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
",3.2812,0.5415284598210001,2.1347059691297616
"CC(C)C(=O)NCc1noc(-c2ccco2)n1
",1.6018,0.8776483919310001,2.3666396587636336
"CC(C)(O)CNC(=O)C1(C)CCCC1
",1.4538,0.729798638772,2.57949721770877
"Cc1ccc(C[NH+]2C[C@H]3C(=O)Nc4ccccc4C(=O)N[C@@]3(C)C2)s1
",1.21202,0.766673977027,4.544028125577658
"CCOCCSc1nc2ccsc2c(=O)n1CC
",2.6065,0.463176538533,2.4236769644534526
"Cc1cc(CN(C)[C@@H](C)CC[NH3+])c2ccccc2n1
",1.99552,0.8957334044390001,3.2208338722087526
"CCc1ccc(O[C@H](C)C(=O)NNC(=O)Cn2ccc3ccccc32)cc1
",2.8186,0.655605157276,2.530981680110028
"COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1F
",4.2611,0.581675980454,2.0313803020313728
"O=C(NCc1ccccc1F)Nc1cccc(Cl)c1
",3.8008,0.854046375963,1.6038797127552868
"Cc1ccc([C@@H]([NH3+])Cc2ccc(F)c(F)c2)c(C)c1
",3.10734,0.8687684067270001,3.0228816002426915
"CCc1ccc(N[C@H]2CC[C@H]([NH3+])C2)cc1[N+](=O)[O-]
",1.7321,0.635122219888,3.7070722402191407
"[NH3+][C@H](Cc1nc2ccccc2s1)Cc1ccc(Cl)cc1Cl
",3.9988,0.740389826762,3.1225313067361427
"C[C@@H](OC(=O)Cc1csc(N2CCNC2=O)n1)c1nccs1
",1.9761,0.8473032691150001,3.328474779754468
"Cc1nn(C2CCCCC2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)SCC(O)=N2
",5.02912,0.565407248376,3.4930502115785598
"CC1=C(CCNC(=O)c2cn(C[C@@H]3CCC[NH2+]C3)nn2)[C@H](C)N=N1
",0.4997,0.808868605096,4.753958554672093
"CCC(CC)(NC(=O)c1ccc(N)c(F)c1)C(=O)[O-]
",0.4464,0.7727635591040001,2.842730789678363
"C[C@H](NC(=O)CCc1ccccc1)c1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1C
",4.2473,0.582499042856,2.9090823091315223
"Cc1cccc(C)c1OCCC[NH2+]C1(C(N)=O)CCCCC1
",1.82394,0.759719877289,3.289520379519264
"COC(C)(C)C[C@H](C)Nc1cccc(F)n1
",2.8362,0.778354728424,3.0954018146040063
"O[C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C2CCCC2)C1
",1.5274,0.7561224171590001,5.044100433998121
"CC(C)N1CCN(S(=O)(=O)N2CCC[C@@H](C)C2)CC1
",0.9891,0.789137095298,2.6981200617811543
"CNc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1[N+](=O)[O-]
",2.8328,0.667272443688,2.8633120746624243
"CC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2C(F)(F)F)c1
",3.9475,0.782251074507,2.52942526002367
"COc1ccc([N+](=O)[O-])cc1C(=O)N(C)Cc1ncnn1C
",1.0041,0.611311564707,2.3584825879559883
"Cc1cc(C)c2c(N[C@@H](c3[nH+]ccn3C)C3CC3)ncnc2n1
",2.35744,0.8036837038689999,4.169572074662423
"CC[C@@](C)([C@H](N)Cc1cccc(Br)c1)[NH+]1CCCCC1
",2.5564,0.8462205443109999,4.410223796431849
"CCCC(=O)N1CCC[C@@H]1C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1
",2.18658,0.801376518998,3.0404019448964155
"COc1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)CC2)cc1
",3.3994,0.611215941811,2.894760310649461
"O=C(Cc1ccccc1O)N1CC[C@H](Nc2ccccc2)C1
",2.6477,0.908510608473,2.3586519088753466
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1ccc(CN2CCOCC2)cc1
",2.67604,0.8314548923139999,2.754841707992167
"Cc1noc(C)c1CS(=O)(=O)C[C@H](O)c1ccccc1F
",2.07894,0.917739350864,2.9574098492462646
"Cc1ccccc1/N=C/c1cc(Cl)ccc1O
",4.10462,0.764123053276,2.1179281203020945
"CCOc1ncccc1C(=O)Nc1ccccc1Oc1ccccc1
",4.5249,0.688038025055,1.81971319613449
"O=C(Nc1cccnn1)NC1(c2ccc(F)cc2F)CCCC1
",3.3458,0.8949408982639999,2.630755856889918
"CCC[NH2+][C@@H]1[C@@H](C[NH+](CC)CC)C(C)(C)OC1(C)C
",0.4567,0.7071985086020001,5.793527911597897
"Cn1nnnc1SC(=O)Cc1ccccc1
",1.0715,0.753365597789,2.3160859335423107
"C[C@H]1C[C@H]1C(=O)N1CCN([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)CC1
",1.87,0.8586991049799999,3.3986359338918466
"COc1ccc(OCCC(=O)Nc2cc(C)ccc2C)cc1
",3.71964,0.8590290917389999,1.6044523894448233
"O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(O)cc2)on1
",4.3183,0.708482608328,2.066828159253564
"Cn1c(CO)nnc1C1CC[NH+](C[C@@H]2CCOc3ccccc3C2)CC1
",0.7111,0.86068295922,4.085343693986259
"CC[C@@H](O)c1ccc(OCC(=O)NC2CCCCC2)cc1
",2.9577,0.8388899582680001,2.329566691351527
"COc1ccc(Cl)cc1NC(=O)C(=O)NC1CCCCCC1
",3.1261,0.65404965006,1.8846829105366325
"CNC(=O)c1cccc(OC(=O)c2ccc3nc(C)c(C)nc3c2)c1
",2.82544,0.583861771136,2.076482884528291
"CCSc1nnc([O-])[nH]c1=O
",-0.6495,0.625009953103,3.761311105527999
"CCc1ccsc1CNc1ccc(Cl)nn1
",3.366,0.8907102564839999,2.669581251268065
"CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C)c(C)c1
",2.72084,0.366146157496,2.6488893137010354
"Cc1ccnn1-c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
",2.86742,0.66422161078,2.214275955815113
"C[C@@H]1CCC[C@H]1[NH2+]C[C@@H]1COc2ccccc21
",1.9146,0.851251739331,4.344598262140813
"CC(=O)c1cccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1
",2.7772,0.635855153905,1.9944308138934341
"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)NCc1ccc(-n2ccnc2C)c(F)c1
",2.4222200000000003,0.69443644992,3.04923668043115
"CNC(=O)c1ccc(CNC[C@@H](O)c2ccco2)cc1
",1.4624,0.7527485941650001,2.48699619424602
"Cc1sc(NC(=O)[C@H]2CCC(=O)O2)nc1-c1ccc(F)cc1
",2.90172,0.875720663936,2.7611792817041305
"COC(=O)Cn1/c(=N\C(=O)Cc2cccs2)sc2c(OC)ccc(OC)c21
",2.6245,0.586351454837,2.6246318322833666
"O=C1/C(=C\c2ccccn2)SC(=S)N1C1CCCCC1
",3.6155,0.6013216464819999,2.408376272845018
"CC[C@H](C)NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
",3.75842,0.754261969782,2.484331476959401
"Nc1ccc2c(N3CC[C@H]4OCCC[C@@H]4C3)ncnc2n1
",1.6123,0.86496676403,3.416166350292149
"CC[C@H](CS)C[NH+]1CCC[C@H](O)C1
",-0.018000000000000002,0.5672617409040001,5.607803584155237
"Cn1cccc1[C@H]1CCCCN1C(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",2.025,0.926226154015,3.281137799212717
"COc1cc(C[NH2+][C@@H](CO)c2ccco2)cc(Cl)c1OC
",1.7472,0.823202262852,3.6881271346370568
"O=C([O-])C[C@@H]1CN(C[C@H]2CCOC2)CCO1
",-1.1363,0.641078249318,3.744015028705992
"CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
",3.7749,0.8134057715559999,2.0281898979019584
"[NH3+][C@@H](Cc1ccccn1)c1ccc(Cl)cn1
",1.6557,0.885602136763,3.3240552251974567
"Cc1cc([N+](=O)[O-])cnc1Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1
",3.15932,0.629472836108,2.7171484566084594
"CC[C@@]1(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)CCC[NH2+]C1
",2.0494,0.64146424103,3.8686655242427737
"Cc1ncsc1C(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1
",5.70762,0.485621710019,3.1194913848127905
"CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2[nH+]c3ccccc3nc21
",3.1361,0.574350250971,3.5164545684942192
"C[NH+](C)CCN(CC1CCCCC1)C(=O)Cn1cnc2c(oc3ccccc32)c1=O
",1.6961,0.6474504421289999,3.1896799361371184
"CSc1ccccc1NC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1
",4.6902,0.502817381076,2.0611395713054765
"O=C(Cc1ccccc1)NNC(=O)c1cccnc1
",1.0853,0.8170037856,1.6831723001678751
"CC1(C)O[C@@H]2O[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
",2.5317,0.728985572167,4.219069870947976
"COc1ccc(C(=O)[C@@H]2CCCN(C(=O)Nc3c(C)cccc3C)C2)cc1OC
",4.44744,0.725830848909,2.519362864235456
"COc1ccccc1NC(=O)CN(C)C(=O)c1ccco1
",1.9989,0.917740351366,1.8663706086981409
"C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1
",2.5148,0.467740708661,3.265525378227089
"CC1CCC(C[NH3+])(N(C)[C@@H]2CCSC2)CC1
",1.6145,0.8234595237569999,4.163793084729229
"COC[C@](C)(CCO)NC(=O)Nc1cnc2[nH]nc(C)c2c1
",1.17532,0.647857253451,3.4656297067946404
"CC(=O)c1cc(C(=O)N2CCC[C@@]3(CC2)CN(C)C(=O)O3)c(=O)[nH]c1C
",1.33282,0.810198838987,3.658210929243874
"CC(C)c1ccccc1OCC(=O)NCc1ccc(Cl)cc1Cl
",4.812,0.7745596061679999,1.8437609268199893
"COc1ncnc(N(C)C)c1NC(=O)[C@H](C)c1ccsc1
",2.3549,0.91905353735,3.205990988433756
"CC[C@H]1CCC[C@H](NC(=O)NCCCCSC)C1
",3.3976,0.683624684806,2.975559787730452
"CCC(CC)C(=O)NC[C@@H](C)Oc1ccc(C)cc1
",3.31472,0.804739828937,2.4584165114852965
"COc1ccc(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCCC2)cc1OC
",3.8538,0.559897567232,2.188395470660716
"c1ccc2sc(N3CC[NH+](Cc4nc(-c5ccc6c(c5)OCO6)no4)CC3)nc2c1
",1.9801,0.541707900591,3.3428986481228065
"CC(C)CC[C@](C)(O)CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O
",0.9932,0.7045122699199999,2.838497519765685
"[NH3+][C@H]1CCCN(Cc2cc(Cl)ccc2Cl)C1
",2.1997,0.8703860983700001,3.2057407770369224
"C[C@H](C(=O)N1CCc2ccccc21)n1cccn1
",2.0334,0.810403015309,2.646666425905357
"CN(C)c1[nH+]cccc1CNS(=O)(=O)c1cccc(C(=O)[O-])c1
",-0.5913,0.79126819141,3.5742540586881186
"Cc1nonc1COc1ccccc1C(=O)[O-]
",0.32052,0.7724878923,2.7004040818405564
"Cc1nc(C)n(C[C@@H]2CCC[NH+]2Cc2cnn(-c3ccccc3)n2)n1
",0.72314,0.757355933218,4.440656429750548
"COc1ccccc1C[NH2+]CCc1ccc(S(N)(=O)=O)cc1
",0.6487,0.747528330762,2.7691774514795604
"O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(F)c1
",1.8227,0.3876797906310001,2.0407767764354823
"CCOC[C@H]1CCCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C1
",4.84552,0.6926657420739999,2.868752159961524
"CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccc(F)c1
",3.6063,0.886073075758,1.750887025721088
"C[C@@H]1C[C@@H](OC[C@@H](O)C[NH3+])CC(C)(C)C1
",0.8206,0.742497414302,4.394585029873404
"CCC(CC)([C@@H]([NH3+])[C@@H]1CC[C@H](C)[C@H](C)C1)[NH+]1CCCC1
",1.9067,0.776684031911,5.653929367828723
"CCOc1ccc(F)c(C(=O)N[C@H](C(N)=O)C(C)(C)C)c1F
",1.9933,0.8763795461139999,2.7853535536121883
"COc1cccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1
",2.6796,0.534302573545,3.0211111362231566
"COc1ccc2c(c1)OC[C@H](CNC(=O)CN1CCOC1=O)C2
",0.8147,0.882807726549,2.9232218648722146
"O=C(NCCCOc1ccccc1)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1
",0.3936,0.7061889721179999,3.5226075020714527
"c1nc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)c2nc[nH]c2n1
",2.2419,0.744453497602,2.9173904362092213
"C[C@H](Oc1ccc(F)c(F)c1)C(=O)NCCCC(N)=O
",1.1138,0.746364019922,2.4232701483620764
"O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccc2cccnc12
",4.7026,0.548219808417,1.8126764530264128
"[NH3+][C@H](c1ccc(Br)o1)c1cc2ccccc2s1
",3.5881,0.7528351389679999,3.5118299353344824
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCO1
",2.34344,0.922619903969,2.560836550186899
"CN(C)/C=C/c1ccc2[nH]ccc2[nH+]1
",1.5143,0.768378667349,4.255203662615215
"CCN(CC[NH3+])C(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",2.0734,0.844888944937,5.787027415790483
"Cc1nnc(N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)c2nn(-c3ccccc3)c(C)c12
",3.99754,0.411333049252,2.9822218104108504
"CC(C)c1nn(C)c(Cl)c1C(=O)Nc1cc(C2CCOCC2)[nH]n1
",3.0663,0.875588849745,2.8613515181117184
"COCCNCc1ccnc(-c2cncc(Br)c2)n1
",2.0371,0.8284667727889999,2.4111753770909505
"CC(C)C[C@H](CO)NC(=O)[C@H](c1c(F)cccc1F)N(C)C
",2.0907,0.813525226417,3.185139258947137
"Cc1ccnc2c1nc(CCCl)n2C[C@@H]1CCCO1
",2.70002,0.8045156261929999,2.996921804653665
"Cc1cc([C@H](NC(=O)[C@@H]2CCC(=O)O2)c2ccccc2Cl)ccc1F
",3.69872,0.821289535502,3.0908736328214497
"CC(C)C[NH2+]C[C@H]1CCO[C@@H]1c1ccc2ccccc2c1
",3.1368,0.8845320897,3.8778390021247153
"CCOC(=O)C1=C(COC(=O)c2oc3c(F)cccc3c2C)NC(=O)N[C@H]1C
",2.55562,0.758649758813,3.098596729468136
"Cc1nn(C)c(C)c1CCC(=O)N1C[C@@H](C)S[C@H](C)C1
",2.32194,0.859921489114,3.340634968593021
"CC[NH+]1CC[C@@H](N(C)c2nc(Cl)c(C(=O)OC)s2)[C@H](C)C1
",1.3325,0.854478401346,4.878318588181818
"O=C(CCCc1ccccc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
",5.4177,0.37562018479,2.237899707807632
"Cc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)nc2)cc1C
",1.51974,0.7193127153479999,3.1230854146195863
"CC(=O)N[C@H](CC(=O)N1CCSc2ccc(Cl)cc21)c1cccs1
",4.1077,0.835206395756,2.984455331922952
"COc1ccc(C2=C(C=O)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC
",4.8383,0.575184811742,2.7806336925050985
"Cc1ccc(N)cc1NC(=O)[C@@H](C)[NH+]1CCC(C)(C)C1
",1.21902,0.7358228337710001,4.20644009679815
"C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)NC(N)=O
",1.811,0.832541095079,2.559983351183039
"C[C@@H]1C[C@H](Nc2cccc(N3CCCC3=O)c2)CS1
",3.1193,0.908362858227,3.359182988520973
"CCCCOc1ccc(-c2cc(C(=O)NN)c3ccccc3n2)cc1
",3.6842,0.303150525152,1.907639697715103
"COc1cc([C@@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)cc(OC)c1O
",0.5975,0.502246625843,3.7511491966808053
"CC[C@H](Sc1nnnn1Cc1ccco1)C(=O)Nc1cc(C)on1
",2.12022,0.648675982992,3.0515499217321205
"O=C(NC[C@@H]1CCCO1)c1cn(-c2ccc(I)cc2)nn1
",1.7807,0.80368752262,2.786901294125803
"C[C@@H](NC(=O)c1ccccc1)C(=O)N(Cc1ccco1)CC(F)(F)F
",2.989,0.8586983583,2.6428907619455
"CCN[C@@H]1c2cc(OC)ccc2C[C@@H]1[NH+]1CCC(C)CC1
",1.5853,0.88789372114,4.411914588505548
"COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CSc1nccn1C1CC1
",4.0422,0.564120648801,2.4192940455411907
"O=C(OCn1nnc2ccccc2c1=O)c1ccccc1I
",2.2106,0.493299870296,2.1665299505933504
"CSC[C@H](C)N(C)C(=O)NCc1cccc(-n2cccn2)c1
",2.7652,0.885800795494,2.9790395794708804
"COCCCn1cnnc1SCC(=O)N1CCC[C@@H]2CCCC[C@H]21
",2.5879,0.556090557952,3.1845497061293315
"CCC[C@@H]1OC[C@@H](C)[NH2+][C@H]1CC
",0.9158,0.682785525433,5.161374276673129
"CC[NH+]1CCC(CCNC(=O)N[C@@H](C)c2ccccc2)CC1
",1.7517,0.7420770259589999,3.654817636897324
"COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C
",4.5555400000000015,0.7199333980239999,2.937952415517508
"CCn1cc(C(=O)NCc2ccc(NC(=O)c3cccnc3)cc2)cn1
",2.4803,0.7148049388169999,2.0110399510021217
"CN(CCCS(C)(=O)=O)C(=O)CCc1cccc(Br)c1
",2.2748,0.749358578542,2.1590132312888723
"Cn1c(-c2ccccn2)nn(CCNC(=O)NCc2ccccc2)c1=O
",1.1432,0.704518832341,2.2460091817713543
"Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NC3=CN=NC3)CC2)c(C)c1
",1.93496,0.8769821513700001,2.929917951002123
"CCC[C@@H]1CN(C(=O)C[C@@H]2OCCc3ccccc32)CCO1
",2.718,0.8541720191859999,3.1629866810293663
"C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1)c1ccccc1
",4.6796,0.512110649186,3.030796039394402
"CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1
",3.6031,0.611747515516,3.796847588192224
"CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc(F)cc4)nnc3c2=O)cc1
",3.1488,0.43901281369,2.3120608341123368
"CC[C@@H](Oc1ccccc1C(C)C)C(=O)N1CCCN(C(C)=O)CC1
",3.0482,0.813867712185,2.6035797251562016
"CCOC(=O)[C@@H]1CCCCN1C(=O)N[C@](C)(CC)C(=O)[O-]
",0.0322,0.7425241425660001,3.4719903577363183
"O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCCC1=c2ccccc2=[NH+]C1
",-0.8791,0.631219310316,3.205533062429737
"CCOc1ccc(N2C(=O)C3=C(c4ccccc4)NN(c4ccccc4)[C@@H]3C2=O)cc1
",3.7632,0.628957435529,2.803616005290987
"CCOCC1CCN(c2[nH+]ccn(C)c2=O)CC1
",0.4523,0.7979239740780001,3.599353887530377
"Cc1noc(C)c1[C@@H](C)C(=O)Nc1nc(-c2cccnc2)cs1
",3.55214,0.7729426096940001,2.8895228438931917
"O=S(=O)(c1ccccc1)N1CCC([NH+]2CCCCCC2)CC1
",1.2986,0.921258286048,3.306407732186757
"CCOCc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1
",4.677,0.655718221155,2.092937151816105
"COc1cc(CC(=O)N2CCC(OCc3ccc(F)cc3)CC2)ccc1C
",3.89302,0.7479164674109999,2.026404283516344
"CCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(C)cc1C
",1.92344,0.848133119685,2.2162172746813784
"O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
",1.5032,0.685299979368,2.5184388723145155
"Cc1cc(NC(=O)C[C@H](C)NC(c2cccs2)c2cccs2)no1
",4.2023199999999985,0.635486467777,3.0295224969829557
"Cc1cc(C)c(C)c(OCC(=O)N2CCOCC2)c1
",1.84946,0.840628386026,1.9687813092719768
"CC[NH+]1CCN(CC2CCN(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)CC1
",1.8129,0.804586686683,3.1707853024973627
"Cc1cc(=O)c2cccc(Br)c2[nH]1
",2.59902,0.749206742816,2.2973474423165183
"CCC(=O)N1CCC[C@H](c2cc3nc4c(c([O-])n3n2)C[NH+](C2CCCC2)CC4)C1
",0.8025,0.844718257386,4.761814131352845
"N#Cc1ccccc1OCc1ccc(C(=O)Nc2c(F)cccc2F)o1
",4.2607800000000005,0.712580882806,2.170808699442871
"Cc1ccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccccc2)cc1
",4.47422,0.371287393648,2.5410754625273833
"CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)cc(C)c2)cn3C2CC2)CC1
",3.06944,0.604326865528,3.36454659849589
"C[C@H](NC(=O)c1c2c(nn1C)CCCC2)c1ccc2c(c1)CCCO2
",3.1149,0.92258736556,3.000396614788309
"CCc1cc(C[C@]2(O)CS[C@@H](C)C2)n(CC)n1
",2.2644,0.897338089207,4.047841346967946
"CCN1CCO[C@@H](C(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)C1
",-0.967,0.735228492893,4.9663997271246
"C[C@H](CNC(=O)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1
",4.4351,0.610753756992,2.365299986750335
"CCO[C@H](C)c1nc(CSc2nncn2-c2ccccc2)cs1
",4.1136,0.579790940919,2.9619762537669008
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C[C@H](C)O[C@H](C)C4)nc3)cc2)C1
",3.6141,0.676503252881,3.472548790734427
"C[C@@](O)(CNC(=O)CCc1cccs1)CN1CCOCC1
",0.8801,0.7965888996100001,2.8740343836592204
"CCCS(=O)(=O)N1CCC(NC(=O)N(C)Cc2ccccc2)CC1
",2.0322,0.8547333973610001,2.137437396412521
"Cc1nc(N(C)CC(=O)N(C)C)c2c3c(sc2n1)CCC3
",2.01282,0.874561719808,2.641883408230578
"CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cccc(F)c1
",2.3589,0.8708111047920001,2.643347501068128
"Cc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
",3.91802,0.659765483152,1.7165552359508782
"Cc1ccc(C)c(C(=O)NCCOc2ccc3ccccc3c2)c1
",4.26544,0.684411084579,1.7501224360970422
"C[C@H]1C[C@@H](N[C@@H]2CC(=O)N(CC(F)(F)F)C2)CC[NH+]1Cc1ccccc1
",1.3752,0.8304972212,4.608775944360951
"CC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2C)cc1
",3.32502,0.278889519874,1.8489833571867567
"COc1ccccc1N1CC[C@@H](CNC(=O)N2CC[C@@H](C)[C@H](O)C2)C1
",1.9338,0.8786026893000001,3.20144459361666
"COCOc1ccc(OC)cc1C[NH+](C)[C@@H]1CCCc2c1cnn2C
",1.5037,0.7797068728659999,4.125331153329112
"COC(=O)c1ccc([C@@H](C)OC(=O)c2cnn(C(C)C)c2C)cc1
",3.47702,0.767853380558,2.720005697394585
"CC[C@@H](C)N[C@](C)(C(=O)OC)c1cc(F)cc(F)c1
",2.7411,0.8324844411669999,3.2831288346748195
"C[C@@H]1CN(Cc2ccon2)C[C@H](C(N)=O)O1
",-0.2508,0.792695232269,3.6646117511140184
"Cc1cccc(NC(=O)COc2ccc3c(c2)CCC3)n1
",2.89622,0.930087317004,1.967864301390556
"COc1ccc(-c2nnc3sc(NC(=O)c4ccccc4)nn23)cc1OC
",3.1223,0.563681455097,2.135118861246305
"CCc1cc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(OC(F)(F)F)cc2)on1
",3.5555,0.840934347413,3.1395923141401316
"CC[C@@H]1C[NH+](Cc2ccc(C)o2)CCS1
",1.49832,0.849456224654,5.002547163800373
"O=C(NC[C@H](O)c1ccc2ccccc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",3.8116,0.465505703467,2.5764688746772273
"COc1ccc(Cn2nnnc2C)cc1[N+](=O)[O-]
",0.94662,0.599427192304,2.2604714259919145
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
",2.9634,0.8062228389920001,3.272278202429881
"CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1ccc2c(c1)OCCO2
",2.347,0.729536057439,2.5852431216013354
"Cn1c(=S)n(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc21
",4.03289,0.451506202122,2.530952016823072
"Cn1cc[nH+]c1-c1nc(N)ncc1F
",0.0175,0.714846940592,4.094911354922907
"CCC(CC)[C@@H](C[NH3+])SC(C)C
",2.1747,0.6850091649160001,4.391971679473599
"CNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(OC(C)C)cc1
",1.5243,0.8022246460369999,2.362786752412221
"O=C(N[C@H](c1ccccc1)C1CCCC1)c1ccc(N2CCOC2=O)cc1
",4.3045,0.8247039469349999,2.593128740644429
"Cc1ccncc1NC(=O)N1CC[C@H](C)CC[C@H]1C(C)C
",4.06852,0.858861081137,3.09192954871775
"C/[NH+]=C(/NC[C@H]1C[NH+](C)CCN1C)N1CCc2ccccc2C1
",-2.4706,0.441966154058,4.794347524263995
"CS(=O)(=O)N1CCC(C(=O)Nc2ccc(-n3cnc4ccccc43)nc2)CC1
",2.0306,0.7274711490100001,2.289745044662663
"CCn1c(C)cc(C(=O)COC(=O)C2CCN(C(=O)c3ccco3)CC2)c1C
",2.99614,0.557262000422,2.3317963020591126
"Cc1cn2c(=O)c(C(=O)N3C[C@H]4OCCN(C)[C@@H]4C3)cnc2s1
",0.21942,0.764698487693,3.718119971816443
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccnc1)N(CC(C)C)C3=O
",4.35102,0.646748984855,2.9519631866035336
"CC(=O)CCCOC(=O)c1cnc2ccc(C)cn12
",2.16872,0.612294302085,2.4190608448307582
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CCN1CCS(=O)(=O)CC1
",-2.021,0.647830488681,4.746850503624911
"CC1(C)CCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
",3.5534,0.824597035168,2.5311579547920164
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)c(C)c2)c(C)c1
",3.57954,0.761010942107,2.2105862676750725
"Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC[C@H](c2ccn[nH]2)C1
",1.57782,0.7699538734029999,3.3195478065542883
"Cc1cccc(N)c1C(=O)N(C)[C@@H](C)Cc1cccs1
",3.34192,0.8609063630920001,2.8050001250520538
"CCC(CC)[C@H]([NH3+])C(C)(C)[NH+]1CCCC1
",0.4904,0.681189746646,5.353202728184813
"CS(=O)(=O)c1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
",2.3963,0.540365254819,2.153207321050756
"C[C@H]1CCC[NH+]1CC(=O)NCC1(c2cccc(C(F)(F)F)c2)CC1
",1.9204,0.8479553658869999,4.263058037797662
"COc1ccc(Cc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1
",3.74094,0.45401291576,2.7034280574831744
"COc1cc(CNC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OCc1c(C)noc1C
",3.25164,0.731706644297,3.1871693445981477
"CNC(=O)CC1CCN(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1
",0.7916,0.7262460513779999,3.28148454171968
"CC(C)[C@@H](CO)NC(=O)Nc1ccc(OC2CCCC2)cc1
",3.1464,0.7455467615539999,2.534167122895198
"C[C@@H](CCS)CCN1C(=O)CCC1=O
",1.4815,0.562432655186,3.1487844663280966
"CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccccc3)n1-c1ccccc1)C2=O
",3.5583,0.394299247734,2.979538382756669
"COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CCC(C)CC5)n4n3)CC2)c1
",2.6506,0.55406606472,2.5076398336817576
"O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)C(=O)NC1CCCC1
",1.6723,0.831259588732,2.249032005407411
"Cc1cnc(N2CCC(NC(=O)c3ccncc3)CC2)c([N+](=O)[O-])c1
",2.09202,0.677612688836,2.3228835222004776
"CCO[C@@H](C)c1noc(CS[C@@H](C)c2ccc3ccccc3c2)n1
",5.3147,0.5617396881669999,3.2762147419630643
"COc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(C)c1C
",3.45194,0.846863729336,2.656328558178906
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Cc1c[nH]c3ccccc13)CC2
",0.9884,0.8648615643340001,4.884289457483468
"COc1ccc(NC(=O)[C@@H]2CN(C)CCO2)cc1OCC(F)(F)F
",1.9054,0.8861831491419999,2.8105624483359506
"Cc1ccc(C(C)C)c(OCC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)c1
",2.86672,0.841077111241,3.1056780458946283
"CC(=O)N1CCCC[C@H]1CC(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1
",0.9566,0.780828765634,3.5377586290866536
"COC[C@@H]([NH2+]C(C)C)c1ccc(F)cn1
",0.88,0.8003751823530001,4.029873713175434
"C[NH2+]Cc1cn(CC[NH+](C)C2CCC(C)(C)CC2)nn1
",-0.5452,0.765183861188,5.118365294882225
"CCc1sc([C@H](C)[NH2+][C@@H](C)c2ccccn2)cc1C
",3.39952,0.872452860106,4.1566153832960095
"Cc1nc(S(=O)(=O)N2CCN(CC(C)(C)CCC#N)CC2)cn1C
",1.3648,0.779516975352,2.8702524489604317
"COC(C)(C)CNC(=O)CCc1cc(Cl)ccc1Br
",3.5763,0.8322577250290001,2.3245059570991793
"Cc1ccc(NC(=O)Cc2coc3ccc(F)cc23)cc1Cl
",4.7149199999999984,0.725851895806,2.009021372075095
"C[C@@H]1CCN(C(=O)CCNC(=O)c2ccsc2)[C@H](C)C1
",2.515,0.926078413873,3.0233336865417386
"CCc1nnc(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)n1C
",1.3479,0.769739408654,2.374779333413393
"Cc1cccc([C@@H](O)CN[C@H](C)c2cc(C)sc2C)c1
",4.05756,0.837968278079,2.9361765536746063
"COc1ccc(Nc2nn(-c3ccccc3)c3c2C(=O)C[C@@H](c2ccco2)C3)cc1
",5.1302,0.484016939263,2.8629909148463586
"C[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4ccco4)[nH]c(=O)c23)C1
",2.9514,0.7149703766850001,2.9378304065368663
"Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(I)cc1)S(C)(=O)=O
",3.65772,0.649418253501,2.1267033365343977
"Cc1nc(COc2ccc(Br)cc2C=O)oc1C
",3.44544,0.794647889464,2.37882004137653
"Cc1ccc(Cl)c(OC(=O)Cc2cc3ccccc3[nH]c2=O)c1
",3.63802,0.574526464783,2.0958538558140702
"O=C(NCc1nc(-c2ncccn2)no1)[C@H](c1cccnc1)N1CCCC1
",1.3749,0.704901139729,3.003614994295842
"CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc2ccccc12
",3.0142,0.596375726329,2.1778247405257503
"Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)c1
",2.90694,0.713054005565,2.86322019793068
"O=C(/C=C/c1ccccc1)Nc1ccc(NC(=O)c2ccccc2)cc1
",4.5908,0.636894274307,1.6270377890588
"CC[C@@](C)(Nc1[nH+]ccn(C2CC2)c1=O)C(=O)[O-]
",-0.6722,0.783794957195,4.742655035372811
"Cc1ccc(C[NH+](C)CC(=O)N2CCC(O)CC2)c(C)c1
",0.30144,0.857560837862,3.608992845197682
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(C)n(C3CC3)c2C)C1
",1.59364,0.8933223942919999,3.0945875089055983
"CCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2[C@H]1c1ccc(O)c(OC)c1
",4.1647,0.552071067663,3.103747888580112
"CC[NH2+][C@H](CC)[C@H](C)c1ccc2c(c1)OCCO2
",1.9232,0.8713870201430001,3.980041235694252
"COc1nn(C)c2nc(C)c(CCC(=O)N3CCO[C@H](C)C3)c(C)c12
",1.77364,0.850027154235,3.0805395913769367
"CCCc1ccc([C@@]2(C)NC(=O)N(Cc3cccc(F)c3F)C2=O)cc1
",3.8845,0.797961923804,2.6363902526907115
"Cc1ccn2cc(CSC(=S)N3CCOCC3)nc2c1
",2.49302,0.794616405369,2.73918476090868
"C/C=C/C=C/C(=O)Nc1cccc(Br)c1
",3.5199,0.642673236663,2.2434012506720467
"O=C(NCCCc1ccccn1)c1ccc(N[C@H]2C[NH+]3CCC2CC3)nc1
",0.9282,0.64722379431,4.487619808523067
"Cc1ccc([N+](=O)[O-])c(NC(CO)CO)c1
",0.66832,0.515286261273,2.2516046470835733
"CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1C[NH+](CC(=O)NCc1ccccc1)C2
",0.7747,0.752496971447,4.932605809354967
"O=C(NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1
",2.533,0.762396992274,2.049736101703708
"CCOc1ccccc1C[S@@](=O)CC(=O)Nc1sc(C)c(C)c1C
",3.95946,0.780172659116,3.0153428679163703
"O[C@]1(C[NH2+][C@@H]2CCCc3ccc(Cl)cc32)CCOC1
",1.4322,0.890078820557,4.254847883625868
"CNC(=O)c1ccccc1NC(=O)COc1cccc(C)c1
",2.37212,0.8908665096520001,1.6680151686011513
"CCN(CC)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",1.3034,0.580896018925,2.166223289457351
"O=C(CCCc1nc2ccccc2c(=O)[nH]1)Oc1cccc(Br)c1
",3.6139,0.522698616943,2.198248188605403
"CCC(CC)([C@@H](O)Cc1c(Cl)c(C)nn1C)[NH+](C)C
",0.98862,0.831413346039,4.364570538776684
"CC[C@H](C)[C@@H](C)[C@](C)(O)C(=O)[O-]
",0.1695,0.675709422577,4.334482981761143
"Cc1ccc(C(=O)Nc2ccccc2[C@H](C)[NH3+])c(F)c1
",2.68932,0.883430250179,2.7602946705066
"CC(C)(CNS(=O)(=O)c1ccc(F)cc1F)[NH+]1CCCCC1
",1.0905,0.8587310505769999,3.5550556648790628
"C/C(=N\NC(=O)CNc1cccc(Br)c1)c1ccc(Br)cc1
",4.1639,0.537007726281,2.0519310494944487
"COc1ncccc1C(=O)NNC(=O)Cc1ccncc1
",0.4889,0.814025176091,2.077488235816784
"CC/[NH+]=C(/NCC1([O-])CCC1)N[C@H]1CCC[C@@H](C)C1
",-0.5162,0.493495799791,4.759307110436793
"Cc1cccc2[nH]c(C[NH2+][C@H](C)c3ccc([N-]S(C)(=O)=O)cc3)nc12
",2.66072,0.7065250940369999,4.402531889513583
"Cc1occc1C(=O)Nc1nc(CC(=O)OCC#Cc2ccccc2)cs1
",3.43422,0.530424266906,2.5098206363942346
"O=C(Nc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.546,0.929045128357,2.4415831532498458
"C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N1CCC[C@@H](C(=O)NN)C1
",0.5906,0.35706651568400005,2.9713188769585024
"Cc1cc(=O)oc2cc(CN3CCN4C(=O)CN(C)C(=O)[C@H]4C3)ccc12
",0.58622,0.7512554427320001,2.9810501578540407
"COc1cccc(OCC(=O)N2CC[NH+](C(C)C)CC2)c1
",0.2095,0.86481357271,3.1549101132613746
"Cc1ccccc1-c1nnc(SC[C@@H](O)c2ccc(OC(F)F)cc2)o1
",4.4721199999999985,0.585364224739,2.7841618743123324
"CC(C)[C@H](Sc1nc2ncccn2n1)C(=O)Nc1cccc(F)c1
",3.0188,0.712051040766,2.9904967346378832
"CCNC(=O)N1CCC2=c3cc(OC)ccc3=[NH+][C@@H]2[C@@]12C(=O)N(C)c1ccccc12
",-0.7646,0.72089578016,4.685657935984321
"[NH3+]CCCN1CC[C@H](c2ccccc2)C1
",1.1079,0.794271684491,3.006689686226772
"O=C(NCCNC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(O)cc1
",2.8658,0.446758412639,1.9261396203164052
"C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccc(C)c(C)c1
",4.03974,0.647027166984,1.8708880482334145
"Cc1ccc(NCC(=O)NNC(=O)c2ncccc2C(F)(F)F)c(C)c1
",2.5903400000000003,0.72477126047,2.319337398456076
"CCN(C)C(=O)c1cccc(C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)c1
",4.07068,0.821992996144,2.7285780244889044
"Clc1cccc(OCC2CC[NH2+]CC2)c1Cl
",2.3456,0.8884511040530001,3.406292956953683
"CCOCCn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2cc(S(C)(=O)=O)ccc21
",3.42964,0.5103639620170001,2.522427322821601
"CCN(C)S(=O)(=O)NC1CCN(c2ccc(N(C)C)cc2)CC1
",1.5075,0.860956992811,2.3459793334133945
"Cc1cccn2cc(C[S@](=O)[C@H](C)C(=O)N(C)C3CCCCC3)nc12
",3.07102,0.8125062438070001,3.615662643810461
"COc1cc(Br)c(C(=O)c2ccoc2C)c(OC)c1
",3.59872,0.785887721307,2.385754564826293
"C#CCN(C(=O)Nc1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1
",1.21248,0.858816714815,3.0766186096950188
"CNC(=O)[C@H]1CCC[NH+]1Cc1ccc(-c2ccccc2Cl)o1
",1.8933,0.909456002756,4.15543850108431
"Cc1ccc(Cc2nc(C(=O)Nc3ccc([N+](=O)[O-])c(C)n3)cs2)cc1
",3.90624,0.5258174593289999,2.3516307539525965
"CCCc1noc(C[NH+]2CCCC[C@@H]2CO)n1
",-0.0482,0.7798681109289999,4.744323326993999
"NC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc2c(c1)COC2
",2.2725,0.748040164765,3.111794377410848
"C[C@H]1[C@@H](C)S(=O)(=O)CCN1S(=O)(=O)CCc1ccccc1
",1.0663,0.838296645626,3.486949973120933
"CC[C@H](CNC(=O)c1csnn1)Oc1cccc(C(F)(F)F)c1
",3.1443,0.8616413486010001,2.983600536200885
"CC(C)N(C(=O)Cc1cc(-c2ccccc2)on1)C1CCC1
",3.6736,0.822838990028,2.2859489154994113
"CN(C)C(=O)c1ccc(NCc2cc(Br)cs2)nn1
",2.6145,0.926061887089,2.541787405062978
"CCC[C@H]1C[C@H]1NC(=O)Cn1cnc2ccc(Br)cc2c1=O
",2.4638,0.88611520653,3.1143758637216745
"O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CCCC1
",2.7475,0.7716620255650001,1.976055335617506
"CCCc1cc(NC(=O)c2cc3ccccc3c(Cl)n2)n(C)n1
",3.8265,0.7174346632549999,2.4042439149856687
"Cc1ccc(CNC(=O)C2CC[NH+](C3CCSCC3)CC2)cc1F
",1.94082,0.87420886324,3.5442809645251345
"CCN(CCCl)C(=O)c1csc(I)c1
",3.0536,0.600673319542,2.927532407554485
"CN(C)c1ccc([C@@H](CNc2ncccc2C#N)C2=c3ccccc3=[NH+]C2)cc1
",0.77968,0.67225520658,3.792016893539485
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)N[C@H](C)c3cc(C)oc3C)C2)nc1
",3.72116,0.8171030744050001,3.1219849032685865
"CCc1ccc(C(=O)[C@@H](C)Cl)cc1
",3.059,0.530357222948,2.239379744005108
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN2CCNC(=O)[C@H]2C1
",1.55962,0.870525455204,2.9426142651647234
"Clc1ccc(-n2ncc3c(SCC[NH+]4CCCCC4)ncnc32)cc1
",2.6298,0.548839109165,3.483540425365831
"Cc1ccccc1-n1ncc(C(=O)NC[C@@H]2CCCO2)c1C1CC1
",2.96692,0.910453544805,2.6810930655448293
"O=C(c1ccccc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
",3.6634,0.8224512295559999,1.7618607703044873
"O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@H]1CCCC[C@H]1C(=O)[O-]
",3.6117,0.8314880047740001,3.2708301163379327
"Cc1cnc(C(=O)N(C)Cc2cc(C)on2)cn1
",1.35364,0.8259666701970001,2.438679733684223
"CC(C)n1cnnc1C[NH2+][C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2
",2.1372,0.919642704841,5.4801404577510855
"O=C(Nc1ccccc1N1CCOCC1)c1ncn[n-]1
",0.5227,0.894473484738,3.0945139700980877
"Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CC3)CC2)c(C)c1C
",2.46086,0.895193094814,2.3586694433035027
"CO[C@@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)/C=C/c2ccccc2)C1
",-0.1737,0.777509200532,3.6058032887708014
"CCOC(=O)c1c(C)[nH]c(C(=O)OC2CCCCC2)c1C
",3.29774,0.8498365433670001,2.216923461280976
"N#C[C@H](Sc1ccccc1)C(F)(F)F
",3.23318,0.69874069121,3.1969690817127114
"Cc1ccsc1[C@@H](C)[NH2+]CC1(CO)COC1
",0.68982,0.811860869158,4.336745951862097
"Cc1c(C(=O)Nc2c(F)cccc2N2CCCC2)cnn1C(C)C
",3.76402,0.901029481541,2.3418541587546557
"O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(F)cc1Cl
",3.2089,0.823900777043,3.208849360680582
"O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)c1cccnc1Cl
",4.0297,0.8200765143709999,3.159786921413982
"CCn1nc(C)c(NC(=O)N2CCC[C@@H]2c2cc(C)cc(C)c2)c1C
",4.50568,0.8547614392399999,2.810158320473928
"O=C1[C@@H]([NH+]2CCCSCC2)CCN1c1ccccc1F
",0.9528,0.8914946728350001,4.432374402722111
"C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
",4.5109,0.58595613385,2.856531364741397
"CCC(=O)Nc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1
",3.7607,0.7505954471080001,1.829627452819448
"Cc1cc(C(N)=O)c2c(Br)cccc2n1
",2.40462,0.8604635096709999,2.159865201355512
"CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1CC1
",0.1635,0.703552451483,3.5702677081802072
"C[NH+](C)CCCn1cnc2c(=O)oc3ccccc3c21
",0.6773,0.7231661986769999,3.3352963621930574
"CC(=O)N[C@H]1C[C@@H]([C@H]2C=C(C(C)(C)C)N=N2)O[C@@H](C2CCCCC2)C1
",4.3834,0.788137843987,4.471113879542998
"O=C(NCc1nncn1C1CC1)Nc1ccc(F)c(C(F)(F)F)c1
",3.0926,0.827825728909,2.458719517276732
"O=C([O-])c1ccc(OCCn2nnc3ccccc32)cc1
",0.8738,0.704197716553,2.3149510605330534
"C[C@H](Br)c1ccccc1F
",3.2816,0.603667617761,2.4581980786205144
"C[C@H]1CC[C@@](O)(c2cc(Br)ccc2F)C1
",3.5958,0.807800178746,3.139861235094932
"CC(=O)N/N=C/c1ccc(OCC(=O)NC(C)C)cc1
",1.06,0.610631776118,1.9970707604264035
"CCCc1cc(NC(=O)NC[C@](C)(O)[C@@H](C)CC)n(C)n1
",2.2912,0.7233150585179999,3.5706639841099435
"Cc1cc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)c(C)n1C1CC1
",1.7018400000000002,0.8749786308640001,4.752477597795579
"CC(=O)N1CCc2cc(NC(=O)[C@@H]3[C@H]4C=C[C@]5(CN(C6CCCC6)C(=O)[C@H]35)O4)ccc21
",2.2587,0.761368034941,4.936983435720721
"CCOCCCC(=O)N1CC[C@H](C[NH2+]C)C1
",-0.1552,0.6366109869600001,3.600273084729229
"CCNC(=O)C1CCN(c2cc(Nc3ccc(C)cc3)ncn2)CC1
",2.88112,0.8695307667380001,2.129926236176642
"COc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NCc5cccc(Cl)c5)CC4)n3n2)cc1
",4.89952,0.39888777419,2.4210910620277133
"CC(=O)N[C@@H]1CCCN(CC(=O)NCC(C)(C)N2CCOCC2)C1
",-0.1861,0.724187352033,2.8863078611321096
"COc1ccc(NC(=O)N[C@H](CO)CC(C)C)cc1OC
",2.2323,0.722435140172,2.3824033715134707
"N#C[C@@H]1C(=N)[C@@](C#N)(c2ccc([N+](=O)[O-])cc2)[C@H](C#N)[C@@H]2CCCC=C12
",3.39561,0.487115589825,4.5691129570058395
"N#CCSc1cccc(C(=O)N(CC(F)(F)F)c2ccccn2)c1
",3.90638,0.7413470531470001,2.6118872241966784
"Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1
",3.45454,0.592238198205,2.2901003811835143
"COc1cc2s/c(=N\C(=O)[C@@H]3CCCCN3S(C)(=O)=O)n(C)c2cc1OC
",1.4984,0.765008234586,3.0592236273519737
"COc1cc(C)ccc1N[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1
",1.10732,0.857611435608,2.9417558637216725
"Cc1cc(C)c([C@H](C)[NH2+][C@H]2CCO[C@]3(CCSC3)C2)c(C)c1
",3.29096,0.908754049736,5.158290634460962
"CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2ccc(C)o2)C1=O
",2.40372,0.793075800637,2.841097955834304
"CNC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1
",3.2147,0.8282035331290001,2.1962822669701154
"Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(N)=O)CC(=O)N3)cc1
",0.73302,0.67482506787,3.1473010169701165
"CCN(CC)C(=O)CN1CCN(C(=O)N[C@H](c2ccccc2)C2CC2)CC1
",2.3333,0.800219067053,2.645101907251308
"Cc1ccc(CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
",2.75132,0.518862442758,2.403639023591504
"Cc1ccc(CNC(=S)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1
",3.5939400000000004,0.631367351843,3.0493401962465
"Cc1cccc(CN(C(=O)c2cccc(N3C(=O)CCC3=O)c2)C2CC2)c1
",3.4532199999999995,0.749376267313,2.174400455765147
"Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc(Cl)cc4)c23)cc1
",5.01092,0.447336705076,2.4691300005612518
"CN(CC(=O)NNC(=O)c1cccs1)Cc1cc(Br)cs1
",2.4651,0.773608131715,2.429444402700748
"Cc1ccc(C)n1NCC(=O)NC1CCCCCC1
",2.4874400000000003,0.8190540868970001,2.471725866601441
"COc1cc2cc(C(=O)n3ccnc3)n(C)c2cc1OC
",2.0805,0.742158831523,2.492242577407397
"CC(C)N1C[C@@H](C(=O)N2CCC[C@H]2CN2CCOCC2)CC1=O
",0.5665,0.773417999729,3.1434641138282773
"Cc1occc1C[NH+](C)C[C@H]1CC=CCC1
",1.95902,0.772127264065,4.645210011983584
"O=C(c1ccc(Cl)cc1Cl)n1ccnc1
",2.8784,0.7628137173909999,2.173316635287433
"CCOCOc1c(F)cc(C[C@@H]([NH3+])CC)cc1F
",1.9006,0.604623328705,3.625989454525088
"C[NH+](CCNC(=O)c1ccc(-c2cscn2)cc1)C1CCCC1
",1.9972,0.855275856177,3.7049092043983594
"CCOc1ccc(CC(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1
",4.79432,0.514218989195,2.302039951002122
"CS(=O)(=O)[C@H]1CCC[C@@H](Oc2ccccc2/C(N)=N/O)C1
",1.5157,0.383267573421,3.3122290182137704
"Oc1ccc(C2=NN=C(C(F)(F)F)[C@H]2Oc2ccccc2)c(O)c1O
",2.972,0.733172264895,3.4690666816779405
"CC(C)c1cc(-c2nc(-c3cccc(OCc4cccnc4)c3)no2)on1
",4.489,0.477495197987,2.4572441702119274
"S=C(NC[C@@H]1CCCO1)c1ccc(Cl)cc1
",2.7841,0.834635951931,2.548288335565349
"CC[NH+]1CCC[C@H]1CNC(=O)CCCc1ccc(Br)s1
",2.0167,0.770305624127,4.3930237675134
"NC(=O)[C@H]1CCN(C(=O)CCc2ccc(Cl)s2)c2ccccc21
",3.3399,0.903636055338,2.8997306545440797
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1
",3.1908,0.579458427073,3.6031451961513015
"CCOC(=O)[C@H](C)n1c(N)nc2c(OC)ncnc21
",0.5412,0.8197982095469999,3.144397576574053
"C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+]C[C@@H]1CCC(=O)N1
",-1.2771,0.58247514169,5.734631279409259
"C[C@H](OC(=O)c1cnn(-c2ccc(Br)cc2)c1)[C@@H]1CCCO1
",3.3591,0.7654080647339999,3.21113959998541
"CC(=O)N1CCC[C@@H](c2ccccc2CC2(C(N)=O)CCN(C(=O)c3ccccc3)CC2)C1
",3.3629,0.748383969082,2.9486673569066757
"N#CCNC(=O)Cn1ccc(C(=O)[O-])c1
",-1.50862,0.641184040431,3.2368089161772757
"C1COC[C@H](N[C@H]2CC[NH2+]C2)C1
",-0.9093,0.591798133903,4.828409452558139
"CC(=O)c1c(C)nsc1NCCCN(C)c1ccccc1
",3.5925199999999995,0.611309478684,2.4757914691935774
"Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1C
",2.84724,0.895132255001,1.9293253483687172
"Cc1ccccc1CCNC(=O)c1ccc(C[NH+](C)C)cc1
",1.61202,0.841648374889,2.589195317484524
"C[C@H]([NH2+]CCc1ccc2c(c1)OCO2)c1nc2c(s1)CCCC2
",2.6177,0.913304157564,3.710201893666948
"Cc1ccccc1[C@@H](NS(=O)(=O)C[C@@H]1CCCCO1)C(C)C
",3.18062,0.861119568793,3.1352642622084312
"NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)s1
",1.6688,0.8592963678669999,2.8724310650470386
"CC[C@@H](C)CS(=O)(=O)c1ccc(COC)cc1
",2.6528,0.782743417518,2.4717499203184428
"CC[NH+](CC)C1([C@@H](Cc2ccccc2C)NC)CCCC1
",2.36302,0.788293071399,4.041239259800029
"COC(=O)c1cc(Br)ccc1NC(=O)c1ccoc1
",3.0810000000000004,0.8704583443420001,2.0459174486043423
"O=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)c1ccc(Cl)cc1
",4.6802,0.25308313843,2.1132012150353847
"Cc1cc(C)n(-c2nc(C(C)C)cc(N3CCC(C[NH3+])CC3)n2)n1
",1.86084,0.934957437934,3.0701473849314658
"COc1cccc(CNC(=O)C[C@H](O)c2cccc(F)c2)c1O
",2.2798,0.764561488296,2.526359430431654
"O=C(Oc1ccc2oc(=O)sc2c1)C1CCCCC1
",3.3402,0.612724902777,2.3808296428252174
"Cc1ccc(CNC(=O)C(=O)Nc2ccc(Br)nc2C)cc1
",2.71584,0.648530581714,2.129970015446529
"CS(=O)(=O)N1CCC(C=O)CC1
",-0.1431,0.5887079988989999,2.527490119100147
"COCCNC(=O)c1cc(C)no1
",0.35922,0.70130334155,2.108332057701133
"COc1ccc2c(c1)C=C(C(=O)NCCc1cccc(C(N)=O)c1)CO2
",1.9288,0.835904602994,2.255736142270313
"Cc1ccccc1OCCCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1
",5.36374,0.539374927692,2.0069441436562023
"CN(CC1CCC1)[C@H](C[NH3+])c1cccc(C2CC2)c1
",2.5789,0.8341339997480001,3.3060033932537456
"Cn1cc(Cl)cc1C(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1
",0.1029,0.8109211895399999,4.108224761412232
"Cc1c(Cl)cccc1-n1ncc(C(=O)NCCC(C)C)c1C1CC[NH2+]CC1
",3.05082,0.7878977014599999,3.258654504348144
"CO[C@]1(C)C[C@H](N(C)C(=O)CCc2ccco2)C1(C)C
",2.8742,0.825611861229,3.6877708660289192
"COc1ccc(OCCC(=O)Nc2ccc(F)c(F)c2)cc1
",3.381,0.872448008062,1.654262811281049
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
",3.2615,0.612463696314,1.9870288185942242
"C[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1
",0.122,0.68153559793,3.8676179151053103
"C[C@@H](CNC(=O)N(C)Cc1ccc(O)cc1)[NH+]1CCC[C@@H](C)C1
",1.2369,0.773479725814,4.304584616735628
"CCCO[C@@H]1CCCN(C(=O)NCc2cc(C)no2)C1
",2.08362,0.900777311775,2.8485144128695
"CCN(CC(=O)NC(C)(C)C)C(=O)NCCc1ccccc1
",2.1753,0.8486652316859999,1.9905418187252157
"NC(=O)CCCCNC(=O)Cc1ccccc1Br
",1.7634,0.758601359255,1.8942932721457597
"Cc1cc([C@@H]2C[C@@]2(C[NH3+])CO)c2ccccc2n1
",1.25112,0.8620594349420001,3.911280149721403
"c1cc2nnc(C3CC3)n2nc1N1CCC[C@H]([NH+]2CCCCCC2)C1
",1.4294,0.926983845093,4.180694639736334
"CCONC(=O)c1sc(C(C)(C)c2ccccc2)nc1C
",3.45872,0.842259448978,2.5265568830316383
"C[C@H]1CC(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])C[C@H](C)O1
",2.8429,0.368169660976,3.22661313101567
"CC1CC(NS(=O)(=O)Cc2cccc(F)c2)C1
",2.0436,0.901096040867,2.179918755753599
"Cc1cc(=O)n(C)cc1NC(=O)C[C@@H](C)c1ccc(C(F)(F)F)cc1
",3.84482,0.8801551688670001,2.785453044179812
"CC(C)[NH2+][C@]1(C(=O)[O-])CCC[C@H]([NH+](C)C2CCCCC2)C1
",-0.7631,0.732270342999,5.705251353782822
"Nc1cncc(-c2cccnc2)c1
",1.7258,0.71586912793,2.0549774018306888
"CO[C@]1(C)C[C@@H](NC(=O)CCOc2ccc(C=O)cc2)C1(C)C
",2.5878,0.7826602802399999,3.4413450267614984
"O=S(=O)(c1ccc(F)cc1F)N1CCN(C[C@H](O)C2CC2)CC1
",1.042,0.8773958982629999,2.701620865871215
"CCc1nnsc1C(=O)N[C@@H](C)[C@H]1CCCO1
",1.3978,0.892208034446,3.3489498576062413
"Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N[C@@H](c2ccccc2)c2ccccn2)c1
",4.5854599999999985,0.404553929458,2.766381201275161
"C[NH2+][C@H](c1ccn(CC(=O)NC(C)(C)C)c1)C(C)C
",1.2931,0.838348106108,4.030980014443877
"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)N[C@@H]1CCc2c(O)cccc21
",1.6917,0.663611878623,4.33659009316457
"Cc1cc(F)ccc1CCNS(=O)(=O)c1ccc(C(N)=O)cc1
",1.75402,0.848382445589,1.9234035092375696
"N#CCSc1cccc(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1
",3.56448,0.782263257584,3.096761574634174
"CCn1c(=O)c(N2CCC[C@H](C(=O)N3CCC(C)CC3)C2)nc2cccnc21
",2.2863,0.8146978548810001,2.8729813848127908
"COc1cc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)=O
",3.21414,0.61106605092,3.700693774209989
"O=c1[nH]c2sc3c(c2c(=O)n1-c1ccc(Cl)cc1Cl)CCC3
",3.536,0.710587351459,2.5063104539609498
"CN(Cc1ccccc1C(F)(F)F)C(=O)NCCc1cccc(F)c1
",4.2286,0.768986512358,2.0850519050729623
"N#Cc1c(Cl)nsc1N[C@@H]1CCC[NH+](Cc2ccccc2)C1
",2.32758,0.903744441524,4.509637642567828
"CCc1nc(N(C)Cc2nc(-c3ccccc3)no2)no1
",2.3184,0.712089199712,2.4897076809618035
"C[C@@H](O)C1CCN(C(=O)[C@H]2COc3ccc(F)cc3C2)CC1
",1.9962,0.913640997081,3.0954200324561656
"Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12
",3.97762,0.551682189292,3.5135803444881852
"CC(=O)c1cc(F)ccc1OS(=O)(=O)c1c(C)noc1C
",2.40084,0.636295645499,2.3704697193332684
"CC(C)CN(c1cccc(Cl)c1/C(N)=N/O)C1CCCC1
",3.8395,0.36403746631,2.569783142978588
"CC(C)(C)[NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1
",-1.3484,0.6859047303110001,3.9844185792347226
"COc1ccc(NC/C=C/c2ccc(C#N)cc2)cc1[N-]S(C)(=O)=O
",3.65698,0.795241663637,3.157276071341478
"Cc1cc(C)c([C@H](C)[NH2+]C[C@H]2CCCN2S(C)(=O)=O)c(C)c1
",1.6602599999999998,0.902438829391,3.980430492144099
"C[NH+](C)C[C@@H]1CCCC[C@H]1NC(=O)c1ccn(COc2ccccc2Cl)n1
",2.0061,0.7624083187430001,3.780347599242069
"CCOc1ccc2cc(C(=O)NNC(=O)[C@@H](C)Oc3ccc4ccccc4c3)[nH]c2c1
",3.9483,0.400250786575,2.6815799810904686
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc3cccnc13)CC2
",1.5181,0.8467573952840001,4.842656630302692
"Cc1nc(CNC(=O)C(=O)Nc2cc(C#N)ccc2Cl)sc1C
",2.53992,0.831637986788,2.397519992754054
"CS(=O)(=O)CC[C@H](O)[C@H]1CSCCS1
",0.6306,0.8141103857009999,4.218730258218958
"CC(C)(C)CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
",1.3835,0.916456097365,2.3991914145531195
"Cc1cc(=O)n([C@@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)c2ccccc12
",4.40882,0.6783489210179999,2.8914625386589456
"CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)NC(=O)[C@@H]1Br
",4.1567,0.637296317264,3.3448639224806165
"COCCN1C[C@H](C(=O)NCc2ccc(Cl)s2)CC1=O
",1.5126,0.873538331928,2.726219690486621
"CC(C)NC(=O)Nc1ccc(C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)cc1
",4.1558,0.7097067303919999,2.7280176124369344
"CC(=O)NC[C@H](c1c(F)cccc1F)N(C)C
",1.7036,0.878176431971,2.6466834989137613
"C[C@@H]1SCCC[C@@H]1[NH2+]Cc1ncc[nH]1
",0.7572,0.7897181757359999,5.018919396167019
"O=C(NC[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc2cn[nH]c12
",1.9353,0.714378023738,2.786144386688964
"CC1=CC[C@@H]2C[NH+](Cc3c(-c4cc(C)on4)nn(C)c3Cl)C[C@@H]2C1
",2.4079200000000003,0.86749437516,4.9884547829328065
"CCOc1ccccc1Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
",3.8537,0.440282512395,2.2257052420639347
"COc1ccc(-c2nc(C(=O)Nc3cc(C(C)C)on3)c(C)o2)cc1
",4.02232,0.726503690452,2.3741039834293893
"CCN(c1ccccc1)S(=O)(=O)c1ccc(NC2CCN(C(=O)C3CC3)CC2)nc1
",3.1097,0.723352664702,2.3457954807019905
"CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1
",4.7892,0.527453200545,1.9284315596720416
"CC(=O)Nc1c(C)cc(NC(=O)[C@@H](C)c2ccc(Cl)s2)cc1C
",4.71894,0.80069451677,2.796993464240586
"CCn1nc(C)cc1C(=O)NCc1nc(-c2ccccc2NC(=O)C2CCC2)oc1C
",3.84344,0.584393193575,2.4684448176607527
"CCN(CC[NH2+]C(C)C)C[C@@H]1CN(C)CCO1
",-0.3893,0.686473036509,4.091660323791011
"O=C(Nc1ccc(Cc2ccncc2)cc1)Nc1ccc(Cc2ccncc2)cc1
",5.3022,0.449919650292,1.9162071565444307
"O=C(N[C@H]1CCc2ccc(F)cc21)c1cccc2[nH]ccc12
",3.7243,0.721921794426,2.5971562357984226
"C[NH+]1CCC2(CC1)CC(=O)N(CC(=O)N1CCN[C@H](c3ccccc3)C1)C2
",-0.3133,0.793344673266,4.445153997167863
"C=CCC1(O)CC[N+](C)(C)CC1
",1.1638,0.4930434130520001,3.8605675229462992
"C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)F)cc3)cn2)C[C@@H](C)O1
",3.5489,0.842898187976,2.909615108049051
"COc1cccc(C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)c1
",0.1196,0.8004851057369999,3.482754425385995
"CC#CCn1c(-c2ccc(OC)c(OC)c2)noc1=O
",1.5438,0.798523760876,2.54504326791891
"O=C(CSCc1cccc(Cl)c1)Nc1ccccc1[N+](=O)[O-]
",4.1201,0.611706912863,1.9060997839857663
"CCCNC(=O)c1cccc(CNC(=O)C(=O)Nc2cc(C)on2)c1
",1.37772,0.6925222929629999,2.1046657416711483
"COC[C@@H](Nc1nc(OC)ncc1Cl)c1ccccc1
",2.9382,0.8792216532639999,2.7915897165132257
"COc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1
",3.0412,0.635866735765,1.8251048079388676
"CC(=O)[C@@H](C)CSc1nnc(-c2ccc(C)cc2)o1
",3.36222,0.7688333452339999,2.7233729142987397
"CN(C)c1ccc(C(=O)N2C[C@@H](C[NH+]3CCCCC3)[C@@H](CO)C2)cc1
",0.5019,0.8328500126109999,4.1445383039249934
"CCN(Cc1cccc(C)c1)C(=O)Nc1ccccc1N1CCCC1=O
",4.17582,0.8442977839939999,2.089720757654929
"CCCn1c(C)nn(CN2CCO[C@@H](c3ccccc3Cl)C2)c1=S
",3.81691,0.730255349314,3.114413702963676
"COc1ccccc1C(=O)N1CCC[C@H](c2ncccc2S(C)(=O)=O)C1
",2.5135,0.8207076358300001,2.6740562695505634
"CN(CCOc1ccccc1)C(=O)Nc1cccnc1-n1cncn1
",2.205,0.74676118831,2.264339750402144
"COc1ccc(N2CCN(C(=O)c3ccn4nnnc4c3)[C@@H](C)C2)cc1
",1.4838,0.7177094927779999,2.9080648680753267
"CC(=O)Nc1cccc(NC(=O)CNC(=O)Cc2ccccc2)c1
",1.9424,0.762670437412,1.6655981886054023
"CC[NH+](Cc1cccc(C(=O)NC)c1)[C@H](C)c1ccc(C#N)cc1
",2.08388,0.8590248505310001,3.7560780774594935
"Cc1cnc(C(C)(C)NS(=O)(=O)c2cc(F)cc(F)c2)s1
",2.94332,0.927771078707,2.8152724665860145
"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)c2occc2-c2ccccc2)C1
",3.0691,0.79392820398,3.2486586700412965
"Cc1nc2ccc(N(C)C(=O)CCc3c(F)cccc3F)cc2s1
",4.47852,0.667509673966,2.3370162712690075
"CC1=NN2C(=N)/C(=C/c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
",3.80397,0.627982919043,3.1803493130997187
"CCc1ccc([C@H](CO)NC(=O)Cc2ccc(OC)cc2)cc1
",2.6499,0.8230474842800001,2.236054678212719
"O=C([O-])CCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
",1.5466,0.242587409511,2.940324091609357
"CCc1ccc(C2=CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)cc1
",4.1494,0.757531963822,2.3606406807573386
"Cc1cccc(CCNC(=O)[C@H]2C=C3C(=O)[NH+]=c4ccccc4=C3S2)c1
",-0.25568,0.8141181707899999,3.98032579115225
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(OC(F)F)c2)C1
",2.9214,0.828862405476,2.881843000662599
"Cn1c(Cl)cnc1COC(=O)[C@H]1C[C@H]1c1ccc(F)cc1
",3.0595,0.8059148770739999,3.1451205076711286
"N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc(Br)c2)[C@H]2CCCC=C12
",4.04274,0.767306783262,3.736131349560528
"CCc1noc(CC)c1CNC(=O)NCC(C)(C)c1cccc(F)c1
",3.7155,0.779518325774,2.7066639452067442
"CC[C@H]1C(=O)O[C@H](c2ccc(Cl)cc2)C(C)(C)C1=O
",3.5594,0.599659985401,3.381510047344502
"CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
",5.0132,0.653168381394,1.5681033356175058
"O/N=C/c1c(-c2ccc(Cl)cc2)nc2sccn12
",3.5243,0.4322943513050001,2.570992940784814
"C[NH+](C)CCNc1cc(-c2ccc3ncnc(N)c3c2)c2cc[nH]c2n1
",1.3117,0.44093787452,3.3730621048482763
"CCC(=O)N1CCC[C@@H](c2ccnc(-c3cccc(F)c3)n2)C1
",3.3987,0.854922072885,2.7242442424945903
"Cc1ccc(C(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c(O)c1
",2.50082,0.925110011716,2.694806480256828
"CCS(=O)(=O)c1c(S(=O)(=O)CC)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1
",4.5641,0.353807677794,2.6975442598784536
"CCOC1=C[C@@H](c2ccc(F)cc2)Oc2ccccc21
",4.3368,0.7912629334819999,2.8108944631277724
"CC[C@H](C(=O)Nc1cccc([S@@](C)=O)c1)N1CCCC1=O
",1.7635,0.90781497921,3.2417926786912243
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
",3.33854,0.6827243279590001,2.866383479700085
"CCCNc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(Cl)cc1
",3.2448,0.743224974544,2.5907816797296626
"O=C1N(Cc2nnc(-c3ccccc3)o2)c2ccccc2C12OCCCO2
",2.8731,0.7065652232870001,2.9315094173727636
"O=C1c2sccc2[C@@H]2[C@H]1N2C(=O)C(F)(F)F
",1.7586,0.659784356855,4.018931393332267
"CC(C)c1cc(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)[nH+]c2)n(C)n1
",1.9012,0.8753063803479999,4.1501086222190935
"O=C(/C=C/c1cnc2ccccc2n1)N1CCC[C@H]1c1nnc2ccccn12
",3.0494,0.512276387368,3.042347872301206
"NC(=O)NC(=O)[C@H]([NH2+]C1CCCC1)c1ccccc1
",0.4286,0.749855893169,3.6291058605977216
"CC[C@@H](C)C[NH+](C)CC(C)(C)[C@@H](C)[NH3+]
",0.2038,0.632291979302,5.695081013245139
"CC(=O)c1ccccc1NC(=O)CNc1cccc2ccccc12
",4.093,0.670526701967,1.7557050447926947
"CCN(C(=O)Nc1ccc(C(=O)NC)cc1)[C@@H](C)c1cc2ccccc2o1
",4.4074,0.673260881883,2.6484377372108217
"N[C@H]1CS(=O)(=O)[C@@H](Br)[C@@H]1O
",-1.176,0.5410487250020001,4.64403181620654
"CN(C)C(=O)c1ccc(I)cc1
",1.993,0.7214323477150001,1.7593314652539895
"O=C(Cn1sc2cc([N+](=O)[O-])ccc2c1=O)Nc1cccc(C(F)(F)F)c1
",3.6287,0.523431432746,2.500620764332824
"O=C([C@H]1CCS(=O)(=O)C1)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1
",0.9418,0.8187961864390001,4.334006192745565
"O=C(Cc1ccccc1NC(=O)c1cccc2ccoc12)NC1CCCC1
",4.2864,0.68210656559,2.197691881993816
"C[C@H]1[NH2+]CC[C@@H]1c1nc(-c2ccc([N+](=O)[O-])cc2)no1
",1.084,0.6761512982760001,3.939380042817043
"O=C(C=C1CCSCC1)N[C@H](Cc1ccccc1)C(=O)N1CCCCC1
",3.1798,0.7961852244609999,3.0205799288040724
"O=C(Nc1ccc(Cl)cc1)N(Cc1ccncc1)C[C@H]1CCCO1
",3.9481,0.861912598735,2.5074018089753096
"C[C@H](CNC(=O)c1ccc(Cl)s1)[NH+]1CCc2sccc2C1
",2.2225,0.8804197428560001,4.364509973120933
"CC(C)[C@@H](C)NC(=O)NCc1ccc(CN2CC[NH+](C)CC2)cc1
",0.8606,0.734456449805,3.5277547038416404
"CCOc1cc([C@H]2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OC
",2.1473,0.834470173252,3.0867160653377597
"CCS(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1
",1.1069,0.853388854357,2.565179300365502
"CCS[C@@H]1CC[C@H]([NH+](C)Cc2ccc(OC)s2)C1
",2.4456,0.862696559484,5.120450527106651
"O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc(Cl)c1
",4.4793,0.683075670407,3.1344031970980413
"O=C([O-])CCC[C@@H](O)C(=O)[O-]
",-2.9826,0.481364539695,4.449351209414392
"Cc1cc(Oc2cncc(Cl)c2)c([C@H](C)O)cc1F
",4.02812,0.89032566365,2.820070061781156
"C[C@H]1CN(Cc2cnc(Cl)s2)c2ccccc21
",3.9202,0.79004093564,3.0118735774066963
"C[C@@H](CNC1=NS(=O)(=O)c2ccccc21)CC1(C)OCCO1
",1.5143,0.91702829225,3.4440626563939567
"CCOc1cccc([C@]2([NH3+])CCCC[C@@H]2CC)c1
",3.1227,0.861545372934,3.609664765106017
"Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1C
",3.47448,0.70017954235,2.037002810934853
"COCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3F)cc2C1=O
",3.3639,0.594321301329,2.0348558079918675
"O=C(C[C@@H]1CSCC[NH2+]1)NC[C@H]1CC[C@@H](C(=O)[O-])O1
",-2.531,0.614104509482,5.195349957158107
"CC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(OCC(N)=O)cc1
",2.9157,0.828978206287,3.0178270961039533
"Cc1ccc(CN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCCCC2)o1
",4.90322,0.5376267623250001,3.3133805535644427
"C[C@@H]1CCCCN1c1ccc(S(C)(=O)=O)c(N)c1
",2.0511,0.837655326753,2.7289706162205363
"Cc1ccccc1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
",4.37132,0.7188808424490001,2.1589306955658323
"CC[C@@H](NC(=O)[C@@H](C)CCOC)c1ccc(Br)cc1
",3.689,0.806173628087,2.805665947100856
"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]21C
",3.8792,0.7104604534919999,4.171475587179419
"Cc1ccc([C@H](CC(=O)N2CCCC2)c2ccccc2)cc1
",4.1394199999999985,0.797584366031,2.189547101183038
"C#CCOc1ccc(F)cc1NC(=O)COCC
",1.8127,0.789770743724,2.1571541952226845
"Fc1ccc2c(Cl)c(Cl)cnc2c1F
",3.8198,0.653797085559,2.3195696545180486
"CNC(=O)CC1CCN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1
",1.2878,0.711530419152,3.3120987429031112
"CNCc1cc[nH+]c(N(C)CCc2cccs2)c1
",1.9605,0.8668998360179999,3.5643825857552285
"CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)nc(C)n3n2)cc1
",3.47454,0.424169603444,3.1047796373962337
"O=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)NCc1ccc2c(c1)OCO2
",4.7863,0.433540102965,2.1037088775651807
"COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1cccc(O)c1
",1.0122,0.7971178488189999,3.234049032370727
"CCOC(=O)Nc1nn(C[NH+](C)[C@@H]2CCC[C@H](C)C2)c(=S)s1
",2.29339,0.80547422571,4.614200621345778
"[NH3+]C[C@@H](CCOc1ccccc1)c1ccccc1F
",2.6203,0.8487303768800001,2.866211594863456
"COc1ccc(OCCN(C)c2ncccc2[N+](=O)[O-])cc1
",2.5136,0.576708501669,2.076085888204126
"C[C@H](CC(=O)N1CCC[C@H]1CN1CCOCC1)NC(=O)c1ccccc1
",1.5182,0.844486450423,2.8517949190755023
"CSCCC(=O)N1CC[C@@]2(CCC[NH+](CCC3CCCCC3)C2)C1
",2.6073,0.791567472066,4.784401568257482
"CCc1nsc(N2CCCN(C(=O)C3CCC3)CC2)n1
",1.9393,0.8595323421500001,2.367773285269981
"CC1=C2C(=O)N=C(CS[C@H](C)C(=O)NCc3ccc4c(c3)OCCO4)N=C2S[C@@H]1C
",2.9847,0.7168982498729999,4.000204095834195
"[NH3+][C@@]1(C(=O)[O-])CC[C@@H](Sc2ccc(Cl)c(Cl)c2)C1
",1.3686,0.926703753065,4.3914096907685884
"C[C@]1(CO)CCC[NH+](C/C=C/c2ccco2)C1
",0.9701,0.829061245659,4.904404645675316
"Cc1cc(S(=O)(=O)N2CCC[C@H](C)C2)cc2c1NC(=O)C2(C)C
",2.64532,0.8995391177140001,2.997206615605352
"Cc1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1[N+](=O)[O-]
",3.04752,0.615665405471,2.080989929449357
"COc1ccc(CSCC(=O)NN)cc1
",0.9183,0.451626381435,1.8840045473753457
"Cc1nnc(SCC(=O)N(C)[C@H](C)c2ccccc2)n1N
",1.61202,0.6764705442199999,2.6816180441366746
"CC[C@H]1CCC[C@H](NC(=O)N[C@@H](CC)C(=O)N2CCOCC2)C1
",1.8918,0.815803487307,3.2284308852267514
"Cc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C[NH+](C)C)c(NN)c1
",-0.99948,0.445278734013,4.096343495388139
"Cc1cc(NC(=O)CCCCl)n(-c2nc(C)c(C)c([O-])n2)n1
",1.61866,0.851052959436,3.0007502802636803
"CCc1ccc([C@H](C)C(=O)N(CC)Cc2ccccn2)cc1
",3.7962,0.787564165563,2.5222973958480512
"COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(=O)[nH]3)cc2)cc1
",2.7616,0.405484344736,2.01338373523763
"[S-]c1nnc(-c2ccn[nH]2)o1
",0.3655,0.634922090523,3.9502738939895377
"Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N(C)c1ccccc1
",2.0764400000000003,0.810814776239,2.1787837290177894
"COc1ccc(Cl)c(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1
",4.9147,0.6258541952350001,1.82795734809152
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12
",3.217,0.566793940178,5.251897796997078
"Cc1ccc(N(C)CC[C@H](O)c2cc(F)cc(F)c2)cc1
",3.83312,0.876386940722,2.5880419168157194
"C#CC[C@@H](C)OC(=O)c1cnc(-c2ccoc2)s1
",2.9717,0.620752280429,3.4963257367302774
"Cc1cn2c(/C=C3\N=C(c4cccs4)OC3=O)c(C)nc2s1
",3.4186400000000003,0.523685818347,3.0312376429010435
"NC(=O)[C@H]1CCCN(C(=O)[C@H]2CCC(=O)N2)C1
",-1.0111,0.67907437803,3.0406220343656525
"C[C@H](CNC(=O)N1CCCC[C@H]1C)C[NH+]1CCCCC1
",1.2753,0.809769085767,4.386253727027569
"Cc1ccc([C@H](C)C(=O)N[C@@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)cc1
",4.31862,0.806927435898,3.2939793417522027
"CCOc1ccccc1/C=C/C(=O)Nc1ccc(N2CCCCC2)cc1
",4.7275,0.732172265527,1.9238683558604224
"CC(C)(C)SCC(=O)N(Cc1ccco1)Cc1cccs1
",4.4016,0.75604845463,2.476840491357855
"COc1ccc(OC)c([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N([C@@H](C)c4ccccc4)CC(=O)N32)c1
",0.8825,0.578278244004,4.411886471668407
"CN(C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1cccc2ncccc12
",2.6413,0.714909982929,2.8161816954792744
"COc1cccc([C@@H]2OCCC[C@@H]2C[NH2+]C2CC2)c1OC
",1.8973,0.87605367358,3.9654384346593954
"CC(=O)Nc1cccc(NC(=O)NCCc2c(F)cccc2F)c1
",3.2874,0.772292591257,1.9252585215560352
"CCc1ncc(CN(C)c2ncccc2F)s1
",2.8760000000000003,0.829846779612,2.641667543379018
"O=C([O-])[C@@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1
",0.3312,0.6639258715990001,3.57907293452932
"CC(C)C(=O)N(C)C1CCC([NH3+])CC1
",0.6539,0.709930542107,3.3500805856921385
"Cn1nc(C2CCN(C(=O)c3ccccn3)CC2)c2nccnc21
",1.7781,0.723775072332,2.493308408385623
"CCC(=O)Nc1ccc(C)c(N[C@@H](C)c2ccoc2)c1
",4.10962,0.8283623819779999,2.6685010091679384
"NC1=[NH+]C[C@@H]([C@@H]2CCCOC2)N1c1ccc(F)cc1
",-0.1638,0.8050704105869999,4.01984592558391
"CCc1nnc(NC(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)s1
",1.6251,0.745514551811,4.128580710074212
"CCNC(=O)CNC(=O)C(=O)Nc1nc(-c2ccccc2)cs1
",1.0009,0.721260364566,2.022113500784485
"CN(Cc1ccoc1)c1nc(N)nc2c1CCN(C1CC[NH2+]CC1)CC2
",0.4146,0.8419612836920001,3.7128697728644697
"CC(=O)C1=C([O-])C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccco1
",2.0903,0.7668597654699999,3.2564691508196097
"N#CC(C#N)=CN[C@H]1CCCC[C@@H]1OC1CCCC1
",2.77746,0.783497888856,3.791369282227266
"CCCN(C(=O)C[NH2+]C(C)(C)C)[C@H]1COC[C@H]1C(=O)[O-]
",-1.6482,0.6723094171799999,4.713135936178895
"COc1ccc2c(c1)CCC[C@@H]2CC(=O)N[C@H]1CCCn2c(C)nnc21
",3.05642,0.905498272554,3.3185044575370397
"C[C@@H](C[NH+]1CCOCC1)OC(=O)c1cc2ccccc2o1
",0.8932,0.862867848089,3.9886384946302167
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)N1CC[NH+]2CCCC[C@@H]2C1
",-0.5432,0.648349078048,5.400849063994626
"CNC(=O)[C@@H]1Cc2ccccc2CN1Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
",1.6331,0.547020351231,3.0920667986394705
"CC(C)[C@@H](NC(=O)COc1ccccc1)c1ccc2c(c1)OCCCO2
",3.7402,0.832844588954,2.5175867142291715
"CCC[C@H](C#N)N1CCN(C(=O)N2CCOCC2)CC1
",0.74848,0.7780846159639999,2.943090931088124
"COc1cc(/C=C(/C#N)c2nc(-c3cccc(Br)c3)cs2)cc(OC)c1OC(C)=O
",5.579280000000002,0.251137799065,2.550743263507421
"COCCNC(=O)c1cc([C@@H]2CCN(C(=O)Cc3ccccc3)C2)nc2ccccc12
",3.1696,0.591148240601,2.611706774521757
"CC(=O)N[C@@H](C)C(=O)N(Cc1ccc2c(c1)OCO2)C1CCC(C)CC1
",2.8472,0.870386680643,2.8198695466843886
"Cc1ccccc1Oc1nc2ccccn2c(=O)c1[N+](=O)[O-]
",2.70342,0.545192787451,2.325640478774845
"CCn1ncc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C
",2.0262,0.905501066262,3.3631341204138074
"CCOCCNC(=O)N1CCN([C@H](C)c2ccccc2Cl)CC1
",2.7647,0.8059420080230001,2.5701730214079848
"COC(=O)c1c(N2C(=O)C[C@H](Sc3ccccc3C(=O)[O-])C2=O)sc(C)c1C
",1.93924,0.5428951852130001,3.4334237734767594
"NC(=O)[C@H]1COCCN1CCC(=O)Nc1ccccc1
",0.2013,0.82512028293,2.508166234731849
"CC(C)(C)c1ccccc1NC(=O)COc1cccc2c1NC(=O)CO2
",3.3325,0.8668321426890001,2.2996052534257263
"CC[NH+](CC)CCNC(=O)Cc1cccs1
",0.3315,0.7247775858600001,3.5280130907329483
"COCCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nc2ccccc21
",4.5275,0.362007178445,2.660348559384598
"CCC[NH2+][C@@H]1CCC[C@H](n2ccnc2-c2cccs2)C1
",3.0687,0.891332709927,4.290158784325311
"CN(CCn1cc(C(=O)N2CCCCC2)nn1)S(=O)(=O)c1ccccc1F
",1.364,0.744974020604,2.3875292007044173
"C[NH+]1CCN(Cc2ccc(C(=O)Nc3nc(C4CC4)cs3)cc2)CC1
",1.6031,0.862182404126,3.1443704669458743
"CC[C@H](c1ccccc1)[S@](=O)CC(=O)Nc1ccc(C)cc1
",3.83352,0.8527632202680001,2.9703981962278765
"CCc1onc(C)c1NC(=O)[C@H](c1ccccc1)N1CC[NH+](C)CC1
",1.05552,0.8636091008660001,3.912738489111169
"CC[C@@H](CCO)NS(=O)(=O)c1ccc(Br)cn1
",1.2834,0.836071725759,2.9745549370408515
"COc1ccsc1C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",1.4996,0.872180080314,4.298410711202644
"COc1cc(C[NH2+]C[C@@H]2CN3CCCC[C@@H]3CO2)c(SC)cc1OC
",1.7424,0.7498072051469999,4.078555665788484
"CNC(=O)NC(=O)[C@@H](C)Sc1ncccc1Cl
",1.6712,0.8288600545389999,2.6692713250007163
"CC(C)CNc1nc2sccn2c1[N+](=O)[O-]
",2.3719,0.657876315054,2.784937636187493
"FC(F)(F)c1ccc(SSc2ccc(C(F)(F)F)cn2)nc1
",5.3136,0.530623074632,2.7294648956482948
"CC[C@H]1C[C@@H](C)CC[C@@H]1[NH2+][C@@H]1CCc2nc(COC)nn2C1
",1.5175,0.90561617349,4.962512593959706
"CC(=O)N(c1nc(/C=C(\C#N)C(=O)c2c[nH]c3cc(Cl)ccc23)cs1)c1ccc(F)cc1F
",6.030480000000002,0.21172078606,2.9047958948964485
"C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccnc1
",1.9005,0.920138377497,2.9395713004877724
"COC(=O)c1sccc1CN1CC[C@H](c2ccccc2OC)C1
",3.5328,0.767442940237,2.6342987879491364
"C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(F)cc1
",3.6944,0.8652549310400001,2.566953772016662
"COCC[NH2+]CC(=O)N1CCS(=O)(=O)CC1
",-2.5468,0.576071757568,3.7789215522714086
"CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1
",2.0621,0.7848140359620001,2.8705026114898398
"COC(=O)c1cccc2c3c([nH]c12)CCN(c1ncnc2c1cnn2C)C3
",2.1939,0.551679261776,2.6787561393528136
"CC1(C)CC(NC(=O)Cc2cn3ccsc3n2)CC(C)(C)[NH2+]1
",1.3375,0.905798164286,3.6429937228866316
"O=C(COc1ccc(Oc2ccccc2)cc1)NNC(=O)c1cccnc1
",2.7139,0.654392066026,1.8563175879334433
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)C(C)(C)NC(C)=O
",2.34702,0.845524886257,2.639366471571309
"O=C1NC(=O)C2(CCN(C(=O)c3cc(Br)c[nH]3)CC2)N1
",0.5914,0.66518486051,3.202510075102005
"N#C[C@@H](C(=O)CCSc1ccc(F)cc1)c1nnc2n1CCCCC2
",3.5022800000000003,0.722500303609,3.1353273840190785
"CC(C)N(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1cccc(C#N)c1
",4.05398,0.669230243773,2.7961539340560666
"c1csc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccs2)c1
",5.0519,0.626221527678,3.2921183664652727
"CC(C)CCn1cc(C(=O)NC[C@]2(O)CCSC2)nn1
",0.922,0.828393225644,3.4483732619151914
"O=C(CCc1c[nH]c2ccccc12)Nn1cnnc1[S-]
",1.3681,0.7179072889920001,3.0204622144895796
"CNC(=O)c1ccc(CNc2nc(N(C)C)[nH+]c3c2CCCC3)o1
",1.4052,0.8747188107799999,3.5391253379266696
"OC[C@@H](Br)[C@H](Br)CO
",0.498,0.728016347413,4.5703485291575285
"O=COc1ccc([N+](=O)[O-])cc1
",1.13,0.388995826862,2.1118814215476984
"Cc1cccc2nc(C(=O)O[C@@H](C)C(=O)N[C@H]3CCOc4ccccc43)cn12
",2.82802,0.7003458092,3.1706079358129635
"COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c(c2=O)S[C@H](C)C3)cc1
",3.16852,0.435206522855,3.078415836689224
"CCc1ccc(O[C@H](C)C(=O)Nc2ccc(C(=O)NC(C)C)cc2)cc1
",3.7932,0.770760976205,2.1905267911522497
"CC(=O)N[C@H]1CCCN(C(=O)CS[C@H](C)[C@@H](C)O)C1
",0.616,0.792215523255,3.48308042472975
"CC(C)=C[C@H]1[C@H](C(=O)[C@H](C#N)c2nc(C)cc(C)n2)C1(C)C
",3.50812,0.779476340165,4.016785732447225
"C[C@@H]1CN(C(=O)c2nnsc2-c2ccc(Cl)cc2)C[C@@H](C)O1
",3.1079,0.833789016813,3.223865441885445
"COCc1c(C(=O)NCc2ccc(Cl)cc2)nnn1-c1ccc(OC)cc1
",3.0057,0.667857494401,2.100074812986872
"COC[C@H](C)N1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O
",1.1268,0.540493812395,3.0438641932094135
"COc1ccc(OC)c(N2C(=O)CS[C@H]2c2ccccc2NC(=O)c2ccc(Cl)cc2)c1
",5.3881,0.508219088263,2.684179437152995
"c1cc(N2CCCCCC2)ncc1C[NH2+]Cc1ccc2c(c1)CCO2
",2.6605,0.907845690417,3.0066506207920285
"CC[NH2+][C@@H]1[C@H](S(=O)(=O)CC(=O)OCC)CCC1(C)C
",0.1048,0.723558199207,4.5204543731363565
"CNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c(C)c2C)CN1C(C)C
",0.97274,0.826814209234,4.143642351945054
"CO[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(Oc2cccnc2)nc1
",3.3480000000000003,0.854045527294,3.0225257658938576
"COc1ccc(-n2cc(-c3ccnc(N4c5ccccc5C[C@H]4C)n3)c(C)n2)cc1
",4.7290199999999984,0.476256866614,2.9190232575037034
"O=S1(=O)CC[C@@H]([NH2+]Cc2cc(Cl)c3c(c2)OCCCO3)C1
",0.7518,0.901562754974,4.010009768274605
"O=C(C/C=C/c1ccc(F)cc1)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1
",3.3939,0.800430810861,2.7206716363076757
"COc1ccc(SCC(=O)NCc2nc(C)c(C)s2)cc1
",3.1770400000000003,0.8181005321160001,2.1136793440306043
"CCOC(CNC(=O)c1cc2c(s1)-c1ccccc1OC2)OCC
",3.4364,0.7634973812870001,2.5893498608462053
"N#CCCCn1cnc(CC[NH3+])c1
",-0.02872,0.663719993822,3.6767141782832544
"C[C@H](C[NH+]1CCNC(=O)C1)C(N)=S
",-2.0767,0.489073475659,5.406687201598689
"CNC(=O)[C@H]1CCCC[NH+]1CCc1ccccc1
",0.4125,0.810904905061,4.115081541994288
"CN(CC[C@H]1CCCC[NH+]1C)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O
",1.0526799999999998,0.882894218141,4.4892987647975895
"COc1ccc(OC)c([C@@H](C)NCCc2ccncc2C)c1
",3.30052,0.836997427492,2.5537080658232365
"Cc1ccnc(NC(=S)NC(=O)c2ccco2)c1
",2.10982,0.813583287789,2.1762977789330917
"COCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1C#N
",5.22308,0.561860132803,3.3182427853432674
"COCCCNC(=O)C[NH+]1CC[C@H](C(=O)[O-])[C@@H]1C
",-2.8177,0.505822093278,4.977359087453866
"CNS(=O)(=O)c1ccc([C@H](C)[NH2+][C@@H]2CCCC[C@@H]2OC2CCCC2)cc1
",2.4895,0.761391376436,4.052434383901131
"[NH3+]CC(=O)N1CCCC(=O)C1
",-1.5802,0.52891276718,3.4184480286049217
"CC(C)(C)C(=O)NCCNC(=O)COc1ccccc1
",1.3439,0.780215592099,1.8127557953914373
"CCc1ccc([C@@H](CO)NC(=O)[C@H]2CCOC2)cc1
",1.4351,0.8533605123010001,2.8147245269825127
"Cc1cccc([C@@H]([C@H](C)[NH3+])N(C)C[C@@H]2CCC[NH+]2C)c1
",0.27542,0.815287090526,5.191639018178372
"COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[NH2+][C@H](c3ccccc3O)C2)cc1
",4.2505,0.667581110951,3.6214215896591178
"COC[C@@H](C)NC(=O)NNC(=O)c1ccc2ccccc2n1
",1.2137,0.749259628637,2.5868941700415977
"CC1([C@H](O)c2ccc(F)c3ccccc23)CCCC1
",4.5926,0.797876882295,2.8692289375207998
"COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2OC)N2NN=[NH+]C2=N3)cc1
",2.9275,0.646368216833,3.87972249721456
"NC(=O)[C@@H]1CCCCN1c1cncc(C(=O)[O-])n1
",-1.3157,0.7510057001360001,3.361296035372812
"O=C(CCCc1ccccc1)N1CCC[C@@H]1c1cccc(F)c1
",4.5121,0.760456508119,2.276465576384581
"CCC(C)(C)C(=O)N1CCCCC[C@@H]1C[C@@H](C)O
",2.9647,0.830670812623,3.2379496632960643
"CC(C)c1n[nH]c(COc2ccc(N)cc2)n1
",2.0893,0.794482434282,2.3067838895328645
"COC(=O)C[C@@H]1SC2=C(C(=O)Nc3cccc(C)c3)[C@@H](c3cccc(F)c3)C(C#N)=C(N)N2C1=O
",3.2826,0.603319011254,3.4959116129404237
"CS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(F)cc(F)cc3s2)cc1
",3.1592,0.741570296468,2.1720799987184485
"CN(C)C(=O)Oc1cccc(-c2cn3cc(OC(=O)N(C)C)ccc3[n+]2C)c1
",2.5516,0.650900284196,3.182214737469857
"Cc1cc(NC(=O)N[C@H]2CCOc3ccccc32)n(C(C)(C)C)n1
",3.59182,0.862939931349,2.8955496521768858
"Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1cn(C)nc1-c1ccccc1
",3.43432,0.713866741003,2.475606181231587
"CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NC=C(C#N)C#N
",2.59056,0.775842871856,3.6654204791062885
"CN(CC(N)=O)c1c(C#N)nnc2ccccc12
",0.42298,0.8576782398080001,2.614788964453453
"C=CCCCN(C)C(=O)NCC(C)(C)c1ccc(F)cc1
",3.7109,0.585891070963,2.4022881548451256
"COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nn1
",3.8941,0.575447948727,2.8718959575156333
"CC(C)N(Cc1ccccc1)C(=O)Cn1nc(-c2cccs2)oc1=O
",3.002,0.6729360873360001,2.329071387855949
"CC[NH+](CC(=O)Nc1ccc(C(F)(F)F)cc1N)C1CC1
",1.2933,0.726181299623,3.838643669373506
"CC1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)CC1
",3.3634,0.7366964507179999,2.4383160224593468
"CCN(CC(C)(C)O)C(=O)c1cnc2ncnn2c1C
",0.66572,0.903387333514,2.8376183594940017
"COc1ccccc1[C@H]1c2ccc3ccccc3c2Oc2nc[n+](CCCO)c(N)c21
",3.7814,0.415117846567,3.2924313899063726
"CCOc1ccccc1NC(=O)c1nnn(-c2ccc(Cl)cc2)c1C
",3.88012,0.728411598019,1.954386664128972
"O=C(CCC(=O)c1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2
",3.3905,0.787046891845,2.075776236176642
"C[C@H](Sc1nnc(C[C@H](C)c2ccccc2)o1)C(=O)NC1CC1
",3.175,0.7780187597229999,2.980880445189225
"Cc1ccccc1NC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
",3.47432,0.870022748592,2.236467586598714
"Cc1ccc(N)cc1S[C@H](C)CC(=O)NN
",1.43782,0.246527716318,3.028038666124578
"CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)cc1
",1.3836,0.848038474128,3.72936870887074
"O=C(CC[C@@H]1CCCOC1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
",3.5465,0.859836135052,3.4480465902064887
"COc1ccc(-c2noc(Cn3cnc4ccccc43)n2)cc1
",3.1432,0.57137891298,2.011837963019083
"COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc3c(c2)OCCCO3)cc1
",4.614,0.744280387129,2.5220560189591317
"Cc1cc(C)n2cc(CNc3cc(Cl)ccc3C)nc2n1
",3.92006,0.7703342205589999,2.3749140246042675
"O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccccc1F)C2
",2.9165,0.81130719687,3.754946745766685
"CC(C)C[NH+](C1CCCC1)[C@H](C)CC#N
",1.77208,0.739566722532,4.903263486502062
"CCC1(CC)[C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)[C@@H](C)[C@@H]1OC
",2.763,0.770626417702,3.627627986511341
"CCc1ccc([C@H](C)NC(=O)[C@H]2CCCO2)cc1
",2.6052,0.8853198438959999,2.6206014166897287
"Cc1c(C2CC2)n[nH]c1NC(=O)Cc1ccccc1[N-]S(C)(=O)=O
",2.74152,0.8332744972030001,3.5304411955984105
"O=C(N/N=C/c1cccc(O)c1O)C1CC1
",0.9579,0.408692350187,2.2612163075161646
"C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1
",4.314,0.676751032417,2.5866107274833183
"CC1(C)C(=O)[C@]2(C)CC[C@H]1C2
",2.4017,0.520779038924,4.468363174300751
"CC[C@H]([NH2+][C@@H]1CCCC1(C)C)C(=O)[O-]
",-0.343,0.697220559274,5.175059287653251
"CCNC(=O)N1CC[C@H]([NH2+][C@@H](C)CCc2ccc(F)cc2)C1
",1.514,0.8300706332760001,3.7699622160789934
"CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C
",1.3788,0.793604108157,2.592440631780894
"CCOC(=O)N1CCN(c2ncc3c(n2)C[C@H](c2ccc(C)cc2)CC3=O)CC1
",2.97622,0.788856763575,2.825275314034652
"N#Cc1cccc(CS(=O)(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CC2)c1
",4.14778,0.769474796139,2.8867061637345124
"Cc1cccc(C(=O)N2CCCN(C(=O)Cn3cnnn3)CC2)c1
",0.35622,0.830096886579,2.180063573220787
"Cc1cc([C@@H](C)[NH2+][C@@H]2CSCC(C)(C)C2)c(C)o1
",3.05254,0.902345445895,4.809693521223848
"CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1C
",3.4753,0.836125583193,2.4016162944897967
"Cc1ccc(NC2CCC([NH3+])CC2)cc1C(F)(F)F
",2.97882,0.8456164184720001,2.9276424346487784
"COc1ccc(Nc2nnc(SCC(=O)NC3CCCC3)s2)cc1
",3.4412,0.717757437148,2.0733506061878213
"Cc1cc(F)c(CCCCCC(=O)[O-])cc1F
",2.12602,0.718338659776,2.6512358126097872
"Cc1n[nH]c(C)c1CCC(=O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1
",2.71004,0.609212833525,2.3881375497562427
"COc1ccc([C@@H]2CCCN2C(=O)c2nnn[n-]2)cc1
",0.8147,0.835376574618,3.557717805302839
"C[C@@H](Sc1nncn1Cc1ccco1)C(=O)c1c[nH]c2ccccc12
",3.7642,0.409767200469,2.9178533587293
"COc1ccc(O)c(-c2nc3ccc(N)nc3[nH]2)c1
",1.9213,0.654302590763,2.4924566358322107
"NC(=O)c1cnc(NC2CCN(c3ncccn3)CC2)c(Cl)c1
",1.7048,0.8911883362880001,2.3811495631836253
"Cc1nn(C)c(C)c1CNC(=O)N[C@H]1CC[C@@H](C(=O)[O-])C1
",-0.24526,0.8267000495710001,3.4924422808132416
"Cc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)s1
",3.72886,0.54135764601,2.3150505672803217
"Cc1ccccc1CN(C)[C@H](C[NH3+])c1cc(Cl)cs1
",3.12492,0.890699125874,3.504512827216009
"COC(=O)c1cc(NC(=O)CSc2nncn2C)ccc1F
",1.4716,0.6685464147169999,2.1219369763544758
"CNC(=O)c1ccc(NC(=O)N[C@@H](c2ccccc2)c2ccc(F)cc2)cc1
",4.0964,0.603128858945,2.2775258078897127
"Cc1cscc1[C@H](O)Cc1ccccc1Cl
",3.98602,0.845361896471,2.8454392385753824
"CN(Cc1cnc(N(C)C)nc1)Cc1cc(-c2ccncc2)no1
",2.2246,0.6900178520829999,2.6024033725518905
"C[N+](C)=c1ccn(Cc2cccc(Cl)c2)cc1
",2.2216,0.7214040370110001,2.7484761972251714
"CCc1cccc(C)c1NC(=O)N[C@@H](C)C[NH+]1CCCCC1
",2.13622,0.769408447581,3.859822457882791
"O=C(NC1CCCCCCC1)c1nnc(Cc2ccc(Cl)cc2)o1
",4.1565,0.866482946617,2.1790323644295797
"COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC
",1.8089,0.7292148949510001,2.04583214725177
"COc1ccc(Cl)cc1C(=O)N1CSC[C@@H]1C(=O)N(C)C(C)C
",2.7305,0.8277920370049999,2.8987381292529935
"CC(=O)N(C)c1cccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)c1
",3.4236800000000005,0.878422159436,2.5771215311762674
"C=CCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2cc(Cl)ccc2c1=O
",4.2689,0.413569458449,3.3030823255546347
"N#Cc1nnc2c(-c3ccc(Cl)cc3)cnn2c1N
",1.89858,0.7332690103049999,2.5192515076270823
"O=C1S/C(=C/c2ccc(O)cc2)C(=O)N1Cc1ccccc1
",3.6287,0.8567185978599999,1.8963387418021436
"COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)c1OC
",2.446,0.485908077349,2.053923543868949
"CCc1nc([C@H](C)NC(=O)CCc2c(C)nc(SC)[nH]c2=O)cs1
",2.62912,0.579003360235,3.257346364419867
"CCC[C@H]1CCC[C@@H]([NH2+]Cc2c(C)nn(C)c2C)CC1
",2.84934,0.819826178544,4.094274345882399
"C[C@H]1CCC[C@H](NC(=O)N2CCNC(=O)C2)C1
",0.7065,0.719856774,3.080894088375473
"O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)c1cc(Cl)ccc1F
",4.5948,0.675979149725,2.028658783457338
"CC(C)n1ccc2cc(C(=O)N[C@@H]3CCOC(C)(C)C3)ccc21
",3.9096,0.902253936022,2.950614238123963
"C[NH+](C)[C@H](CNCc1ccsc1)c1cccs1
",1.785,0.821418993627,3.9368757752088954
"COc1cc(F)cc(C[NH2+][C@H](C)c2cc(C)sc2C)c1
",3.33724,0.88254338325,3.68313578938772
"C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(F)(F)F)cc1
",3.3706,0.600666265553,2.37992639840543
"C[C@@H](CNC(=O)NCC(C)(C)[NH+](C)C)N1CCOCC1
",-1.0706,0.613272260317,3.7856163022082328
"C=CC1CC[NH+](Cc2ccc(CC)o2)CC1
",1.8229,0.7715189735179999,4.276767538893482
"Cc1csc(=O)n1CC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1
",3.11442,0.914528421186,2.7004991714366167
"N#C[C@@H](c1ccccc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)cc1Cl
",5.0972800000000005,0.639256988001,3.2017474382134825
"O=C(CSc1ccc(Cl)nn1)Nc1cccc2nsnc12
",2.8655,0.731627017008,2.4910968360689925
"CC(C)[NH+](C)CCNC(=O)N[C@@H](C)c1ccc(Cl)s1
",1.6848,0.741581752622,4.146876563181607
"Clc1cccc(-n2c(SCCc3ccccn3)nnc2N2CCCC2)c1
",4.2507,0.5694006869780001,2.302967151801324
"C[C@H]1C[C@@H](c2ccccc2)C[C@H]([NH+]2CCC(N3CCCNC3=O)CC2)C1
",2.4214,0.8574349270810001,4.47667389041169
"CCC[NH+]1CCN(c2ccccc2CN2CCN(CC(F)F)CC2)CC1
",1.1842,0.7883654179780001,3.4148128740790464
"Cc1ncc(C[NH2+][C@@H](C)[C@H]2CN(C)CCO2)n1-c1ccccc1
",0.96322,0.906990662859,4.093354517270988
"Cc1cc(OCC(=O)c2cccs2)ccc1Cl
",3.97162,0.755811845556,1.8993463895328624
"C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)C1CC1
",0.7062,0.904225807448,2.546605404772336
"CC(C)(C)n1ncc2c(=O)[nH]c(NCc3cn(-c4ccccc4)nn3)nc21
",2.0674,0.576609455749,2.8152862015982616
"Cc1ccc(NC(=O)c2cccnc2C(=O)Nc2ccc(C)cc2)cc1
",4.2030400000000006,0.714732806775,1.780747576781749
"CCCn1c(N)c(Br)c(=O)n(CC(=O)NC)c1=O
",-0.4893,0.8128677287170001,2.5374677991506704
"COc1cccc(CNC(=O)COc2ccc(F)cc2F)c1O
",2.3742,0.856917070514,1.9279022729738349
"CC(C)[NH+](C[C@H]1CCCCO1)Cn1nc(-c2ccccc2F)ccc1=O
",1.8693,0.8610972492569999,3.898347900364482
"Cc1ccc(/C=C(/C#N)[N+](=O)[O-])cc1
",2.1362,0.406796864242,2.7823627719269552
"COC(=O)c1ccc(OC)cc1OCC(=O)Nc1ccc(F)c(F)c1
",2.7775,0.805624461875,1.8609549151064082
"COc1ccc([C@@H](O)[C@@]2(C[NH3+])CCOC2)cc1F
",0.5163,0.8413384496520001,3.929214394065293
"C[NH+](C)[C@H]1COC[C@]1(C)C(=O)[O-]
",-2.7141,0.518960600977,5.691729303674765
"O=C(COc1ccccc1F)Nc1ccc2c(c1)C(=O)NCC2
",2.1291,0.911660286134,2.0457264862605467
"CC1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
",3.1791,0.827442675747,2.0720745845501582
"CC(C)(C)c1csc([C@](C)([NH3+])C2(C)CC2)n1
",2.6978,0.8429643640379999,4.097025279851178
"C[C@H]1CN(C(=O)c2cc(-c3ccccc3)[nH]n2)C[C@H](C)S1
",3.0427,0.916775812438,3.2074376654286247
"CCN(C[C@@H](C)C(N)=S)C(=O)c1cccnc1C
",1.77432,0.830402682019,2.840911766142044
"Cc1ccc(NCC(=O)N2CCNC2=O)cc1F
",1.09782,0.856360914007,2.230261887530377
"CO[C@H](c1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)c[nH]1
",5.3375,0.5961842473560001,3.0079429116225995
"O=C(Cc1ccc(OC2CCCC2)cc1)N1CCN(c2cccc3cnccc23)CC1
",4.4475,0.5911104680170001,2.237981797247881
"CC(=O)c1sc(NC(=O)Cc2c(C)noc2C)nc1-c1ccccc1
",3.79874,0.6823919683149999,2.260705961451368
"CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cccc(OCC(F)F)n1
",2.6718,0.7559494729269999,3.002824895331296
"N#CC(=N)[C@@H](C#N)/N=C/c1c(O)cc(I)cc1I
",2.45583,0.5307293794919999,4.376331958449734
"Cc1ccccc1C(=O)N[C@@H](C)C(=O)NCc1ccco1
",2.02272,0.887359537388,2.274798581833928
"CCCC1=C2[C@H](c3cc(C)ccc3C)CC(=O)N[C@@H]2N=N1
",3.75304,0.875698732658,3.958863662821064
"COc1ncnc(N[C@@H](C)[C@H]2CCCO2)c1[N+](=O)[O-]
",1.3728,0.6423197551150001,3.4532725676211182
"O=C1N(CCCc2ccccc2)CCC[C@@]1(O)CN1CCC([NH+]2CCCC2)CC1
",1.1158,0.730475863189,3.9489294404043855
"C[C@H](CNC(=O)c1ccc(-c2cnco2)cc1)Oc1ccc(Cl)cc1
",4.1923,0.690481599524,2.5647889224806164
"COc1ccc(OCC(=O)N/N=C\c2ccncc2)cc1
",1.6193,0.651917541417,1.8965248310248557
"CC(C)(C)CN(CCC#N)C(=O)c1cn(Cc2cccs2)nn1
",2.78988,0.8105208577699999,2.7726517922046043
"O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)NC1CCCCCC1
",4.3863,0.7270180870370001,2.2085171706292304
"CCOC(=O)Nc1cc(C2=N[C@H](C(=O)OC)CO2)ccn1
",0.9684,0.8423026552639999,3.122436652238098
"COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccco4)[C@H]3C2=O)cc1
",3.3393,0.624850724256,3.2594908435797234
"N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc23)CC1
",-0.87702,0.544573529306,4.236677167602772
"CC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccc(OCc3ccccc3C)cc2)C1
",2.81922,0.8621868688140001,3.5610032018197835
"CN(C)S(=O)(=O)NCCC[NH+]1CCCC1
",-1.5488,0.581548473527,4.37412186176827
"C[NH+](CC(=O)NC1(C#N)CCCCC1)Cc1ccccc1Cl
",1.69738,0.874201301673,3.7510854851780753
"CCN(C)C(=O)c1ccc(N2CC([NH+]3CCCC[C@H]3C)C2)nc1
",0.8194,0.908140755794,4.2250324237395205
"CC[C@](C)(Nc1ncnc(OC)c1[N+](=O)[O-])C(=O)[O-]
",-0.2761,0.569905552051,3.6711627836746468
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
",4.89394,0.401835376139,2.508543764867845
"C[C@H]1CCC[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2)C1
",3.2455,0.6184485790690001,2.8246646655627186
"COc1ccc(C[C@H](C)C[NH+](C)Cc2noc3c2CCCC3)cc1
",2.4555,0.8476707369900001,3.9789351433008537
"CCOC(=O)c1cs/c(=N\C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)[nH]1
",2.5258,0.781133234717,3.4648634942958414
"CC(C)NC(=O)CCNC(=O)N[C@H](CO)c1ccc(Cl)c(F)c1
",1.7264,0.610980016962,2.6655197669701143
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1cccc(C(F)(F)F)c1F)C2
",2.1725,0.794303355844,5.217620701144039
"CC(C)(C)n1nnn(CN2CCC[C@H]2c2nc3ccccc3s2)c1=S
",3.96839,0.627012920284,3.3121469398153938
"CC(C)n1ncc2cc(C[NH+]3C[C@@H](C)[C@H](C)C3)c(Cl)nc21
",2.3363,0.884519010383,4.631039363041356
"O=C(Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=O)NCc1ccccc1Cl
",0.8390000000000001,0.7508537801690001,2.21996119607454
"CCOc1ccccc1C1=C[C@H](C(=O)N/N=C(/C)c2ccccc2)N=N1
",3.801,0.617310545715,3.2005620988445584
"CCN1C[C@@H](CN(C)C(=O)N[C@@H](C)c2cc(C)oc2C)Oc2ccccc21
",3.88634,0.838149305296,3.3139726222190937
"COc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1F
",3.1041,0.7246517420849999,2.0357492340691614
"CNC(=O)NCC(=O)Nc1ccccc1C(=O)NCc1ccco1
",1.0771,0.643036181858,2.003849546071466
"Cc1nc(C)n(CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
",3.1126400000000003,0.741137582835,1.9107877746381805
"CC[C@@]1(c2ccc(NC(=O)CCc3c(C)nn(C)c3C)cc2)CCC(=O)NC1=O
",2.6926400000000004,0.7312488081899999,2.987893761671353
"COC(=O)[C@H](Cl)c1ccccc1Br
",2.902,0.600652567202,2.657933150598513
"C[C@H](C1CC1)N(C)C(=O)C(=O)Nc1ccccc1
",1.882,0.833024770767,2.5840494231279134
"CS(=O)(=O)NCCNC(=O)NC1CCC([NH+]2CCCCC2)CC1
",-0.7852,0.496710966553,3.701132199009336
"COC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@]4(C)CC[C@H]32)C1
",5.5594,0.597460536836,4.290753983528833
"Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)NCc3cccs3)c2)c1
",5.14312,0.527358191284,2.951320901109277
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21
",1.4425,0.8644271186700001,2.987613591067923
"COc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)c(OC)c1
",3.1527,0.7996311387080001,1.6526194859647596
"O=C(NCc1ccccn1)c1ccc([N+](=O)[O-])o1
",1.5128,0.658022550849,2.1329593173946293
"O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)N[C@@H]1CC(=O)N(C2CC2)C1
",0.8179,0.704277925293,3.7968497428165513
"CC(=O)Nc1ccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc1
",4.49696,0.432923649005,2.3670225364936446
"O=S1(=O)C[C@H]2Sc3nncn3[C@@H]2[C@H]1Br
",0.4429,0.663806764553,5.102490277826713
"CC(C)COc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1
",4.641,0.74105193825,3.2534346662396474
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",1.6587,0.61802441588,3.0357400583088383
"[NH2+]=C(N/N=C\c1ccccc1F)N/N=C\c1ccccc1F
",0.6271,0.448186302742,2.8188772033406035
"O=C(N[C@H]1CCN(C(=O)c2[nH]nc3c2COCC3)C1)c1ccccc1
",1.1269,0.8879959211499999,3.0613829688452103
"COC(=O)[C@@H]1[C@@H](NC(=O)COCC(=O)[O-])CCN1C(C)=O
",-2.9685,0.541183705105,3.7521104126813722
"Cc1nc(C)c(CC(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)c(=O)[nH]1
",2.1048400000000003,0.859756288952,3.3421666113831936
"CC(C)CN(C(=O)NC(=O)CCCC(=O)[O-])C1CCCC1
",1.0434,0.7704974765889999,2.8327893694200235
"COc1cc(Cl)c([C@@H](Br)[C@H]2CCO[C@@H]2C)cc1OC
",4.2182,0.731476727755,3.5965479847715183
"COc1ccc(C(=O)Nc2cccc(C[NH+]3C[C@H]4CC[C@@H]3C4)c2)cc1
",2.5147,0.8791383573899999,4.562109568428044
"O=C1CCc2cc(C3=N[NH+]=C(NCC(F)(F)F)SC3)c(F)cc2N1
",0.7498,0.6928593225249999,3.79619629423112
"C[C@@H]1Cc2ccccc2N1C(=O)NCc1ccc(-n2ccnc2)c(F)c1
",3.6722,0.762284357897,2.801682098844557
"S=C1OCCN1CN1CCO[C@@H](c2ccccc2)C1
",1.6345,0.7894465000409999,3.0468303111471737
"O=[N+]([O-])c1cccnc1N1CCCCC1
",1.9801,0.5521537776250001,1.980958521308388
"CCOc1cccc(NC(=O)N2CCC[C@H](CO)C2)c1
",2.3215,0.8894276355249999,2.334414008011201
"CC(C)C/C=C(\C[NH+]1CC(c2ccccn2)C1)c1ccccc1
",3.1934,0.8544707244740001,3.3606076051416665
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",2.58714,0.932139332126,4.640721962879947
"CCOCCNC(=O)C(=O)Nc1ccc2oc(C)nc2c1
",1.2274200000000002,0.64569804595,2.2285015083070068
"Cc1nc2ccccc2nc1COC(=O)c1cccc(C[S@](C)=O)c1
",3.17372,0.648954741847,2.777866766467616
"CC(C)CN(C(=O)c1ccc(-c2ccc(Cl)cc2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
",4.4595,0.504579630026,2.6189893286028347
"C[C@H](OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
",4.2027800000000015,0.696711498156,2.7746449964394664
"Cc1ccc(-c2noc(CN3C(=O)C(=O)N(C(C)C)C3=O)n2)cc1F
",1.88332,0.623262804381,2.4557788379865957
"CCc1ccccc1NC(=O)N1CCC[C@@H](c2nnc(C[NH+](C)C)n2C)C1
",1.4335,0.8441698237080001,3.5157025145387566
"O=C(NCc1[nH+]ccc2ccccc12)c1ccc(Cl)o1
",2.8303,0.7996213106010001,3.230668315285337
"CC[C@H](Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1nccs1
",5.02102,0.453983957884,2.8368007172532566
"CC(C)c1csc([C@H](C#N)C(=O)c2ccc(C(=O)N(C)C)cc2)n1
",3.4583800000000005,0.7639702086,2.908860845323577
"CN1N/C(=C2/C=Nc3ccccc32)CS/C1=[NH+]\Cc1ccccc1
",1.9336,0.886315851524,3.4933699654201367
"CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1
",2.4666,0.759856906938,1.9369438412559017
"CN1C(=O)C(=C2CCCC2)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
",3.9438,0.7120057205920001,2.6025763666963204
"Cc1cccc(OCC(=O)N2CCN(CC(F)(F)F)CC2)c1
",2.08032,0.856162569693,2.011957657312861
"Cc1nn(C)c2nc(C(C)C)cc(C(=O)NCc3cccc(F)c3)c12
",3.4692199999999995,0.773852929354,2.22572481477196
"CC1CCN(C(=O)[C@H]2CCCS2)CC1
",2.1405,0.667313071532,2.92989827199611
"Cc1ccc(-n2cc(C(=O)NOCC(N)=O)nn2)cc1
",-0.27758,0.75401742795,2.4409968393474824
"CC1(C)CC(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1
",4.9782,0.429150279048,2.688144647834701
"Cc1ccc2c(c1)CN(S(C)(=O)=O)C[C@@]1(CCC[NH+](Cc3ccccc3)C1)O2
",1.76672,0.859166078021,4.575481968270785
"Cc1ccc(-n2ccnc2SCCNS(=O)(=O)c2ccccc2)cc1C
",3.55974,0.485325487806,2.1883689905031627
"C[C@@]1(C(=O)NCC(C2CC2)C2CC2)Cc2ccccc2C(=O)O1
",2.7106,0.8465089906540001,3.0794570265855006
"Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)cc1
",2.89632,0.859292617771,2.405800003656505
"O=C(Nc1ccc2c(c1)CCC2)C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1
",0.3138,0.6819786568170001,3.866117835094284
"O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCCCC2)c(Cl)c1
",4.256,0.565242782195,1.9909886991007597
"N#CCCN(Cc1ccccn1)C1CCSCC1
",2.69288,0.8132500687090001,2.636514990578272
"CCNc1ncc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cn1
",3.4149,0.915254889377,2.6187673130364684
"CC1=NN(c2ccc(C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cc2)CC1
",1.068,0.884803900719,4.053273581283897
"O=C1CC[C@@H](C(=O)NCCc2ccc3c(c2)OCCO3)CN1
",0.6427,0.871390893019,2.7137386877215004
"CCCC[C@@H](/C=C1\CCc2cc(N)ccc21)CC
",4.8148,0.705149336896,3.1781058272280154
"Cc1oc(-c2ccco2)nc1C[NH+]1CCN(C[C@H](C)O)CC1
",0.32432,0.8519557015710001,4.221894559974247
"Cc1nn(-c2ccccc2)c(C)c1C(=O)NCC(=O)OCc1ccccc1
",2.96234,0.6770348186740001,1.9548790087910677
"CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nnc(N)s1
",4.7339,0.585821599494,3.1326043901891762
"O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1
",1.9739,0.932360675792,3.1196733368913887
"N/C(=N/c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
",2.8372,0.524450052162,2.8246442459501004
"COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1
",0.9475,0.599162417835,3.141933037263077
"COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1
",4.0616,0.490268709682,3.076965766790101
"CC(C)CCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1
",2.0626,0.547286483729,2.6171174193746336
"COc1cccc(CNC(=O)N2CCC(OCc3ccc(F)cc3)CC2)n1
",3.1201,0.834048672753,2.230673299116127
"CCn1nc(C)c(CCN(C)C(=O)Nc2ccc(C)c(F)c2)c1C
",3.67376,0.883399270034,2.278525348368716
"CC/C(N)=N/OCC(=O)N[C@@H](C)c1ccc(CC)cc1
",2.125,0.456855940537,2.7327886565205866
"CCCOc1cccc(OCCC)c1
",3.2642,0.680228462975,1.5425032779998311
"C[C@H]([NH3+])[C@@H](n1ccnc1C#N)C(F)(F)F
",0.48858,0.801849421126,4.670878524747119
"CC(C)[C@H]1NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O
",2.2203,0.825258042391,2.6766209710632243
"C[C@@H](NC(=O)NCCc1cc(F)cc2c1OCOC2)C(C)(C)C[NH+](C)C
",1.0931,0.684150473608,4.002357479126248
"C[C@H]1CCC[C@H]([NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)C1
",1.7451,0.891116584351,4.026405534051344
"C[C@@](NC(=O)C[C@@H]1CCC[NH2+]C1)(C(=O)[O-])C(F)(F)F
",-1.463,0.6990872633849999,5.078642680828665
"Cc1ccc(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1O
",4.068219999999998,0.697686918887,2.148743760553673
"O[C@](CNCc1ccc(Cl)cc1)(c1ccccc1)c1ccc(F)cc1
",4.5048,0.6520012785270001,2.4191446917113857
"CC(C)CC[NH+]1CCN(C(=O)Nc2ccnn2Cc2ccccn2)CC1
",1.1049,0.824359725054,3.535974104848277
"Cc1nc(C[C@@H]2CCC[NH+](Cc3ccc(CSC(F)F)o3)C2)no1
",2.46442,0.8234959271179999,4.733634808852694
"Cc1ccccc1NC(=O)c1cn2ncnc2nc1C
",1.99344,0.7743735381219999,2.2051076982254454
"c1ccc(N2CCOCC2)c(C[NH+]2CC[C@]3(CCOC3)C2)c1
",0.7185,0.906388189029,4.651636277298374
"Cc1nn(CC(=O)NCc2ccccn2)c(=O)c2noc(C)c12
",0.7127399999999999,0.7739410522600001,2.4140768143939533
"Cn1nc(C(=O)NC(C)(C)c2ccc(Br)cc2)ccc1=O
",2.2079,0.925831243787,2.3012768188127364
"CCN(CCc1ccccc1)C(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.94022,0.877059938465,2.2477375751716355
"CC(C)(O)CC[NH2+][C@@H](Cc1ccccc1)c1ccccc1
",2.6948,0.802153623353,3.2916205375053744
"C[NH2+][C@H]1[C@H](CN(C)Cc2cscn2)CCC1(C)C
",1.5729,0.887112184974,4.487128547911447
"COc1ccc(OCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)cc1
",2.4621,0.810853103698,3.890411006056066
"O=C(N/C=C/c1ccccc1)OCc1ccccc1Cl
",4.2371,0.876636713698,2.060417652155364
"[NH3+][C@H]1CCC[C@@H]1NC(=O)c1c(F)cc(Br)cc1F
",1.6201,0.862149973341,3.752316441161055
"Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@H](O)C[C@@H]1C(=O)[O-]
",-0.0768,0.866012912613,3.5361622711396534
"CC(=O)N1CCCc2cc(NC(=O)C(=O)N[C@H]3CC=CCC3)ccc21
",2.1491,0.6412038276600001,2.933025596370108
"CC[C@@H](C)C[C@@]1(C#N)CCC(C)(C)C1=O
",3.32168,0.699174771405,4.048998051374337
"COCCCCS(=O)(=O)c1nnc(N(C)C)s1
",0.8044,0.6987589003010001,2.697208053412462
"CC(C)COC(=O)N1CCN(CCn2cc([N+](=O)[O-])ccc2=O)CC1
",1.1667,0.569950521514,2.3689100990528957
"Cc1ccc([N+](=O)[O-])c(C)c1OCC(=O)Nc1c(C)nn(C)c1C
",2.57948,0.668293004528,2.337614775143864
"CC1=C2C(=N)N(c3ccc(C)cc3)[C@H](SCC(=O)Nc3cccc(Cl)c3)N=C2N=N1
",5.23949,0.64351692531,3.549882262028591
"COc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)cc1
",3.9836,0.6728530241740001,2.9595592260172165
"O=C(CCN1CCCC1=O)O[C@@H](C1CCCCC1)C(F)(F)F
",3.0533,0.722832154516,3.1159008291149433
"O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ccc3nncn3n2)CC1
",0.9134,0.681893668414,2.476892899027071
"COc1ccc(-c2nc(C)c(C(=O)Nc3ccc(N4CCOCC4)nc3)s2)cc1OC
",3.61962,0.610447736527,2.2811605748210653
"COC(=O)c1cc(NC(=O)c2ccc3ccccc3c2)ccc1N1CCOCC1
",3.7153,0.6686534492230001,1.973278108334412
"O=C1CCSc2ccc(Cl)cc2N1Cc1cccc(Cl)c1
",5.0224,0.734371446452,2.152862081970632
"NC(=O)N/N=C1\CCn2cccc21
",0.2642,0.609055630735,3.05188590385498
"N#CC1=C(N)n2c(nc3ccccc32)N[C@@H]1c1c(F)cccc1Cl
",3.64648,0.690242001213,3.2730478658596045
"NC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
",4.082,0.843750850467,4.2093705583088825
"CCCc1cc(N[C@@H]2CCC[NH2+]C2)nc(-c2cccnc2)n1
",1.6288,0.887746162169,3.7728950671593684
"CSc1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1
",4.1606,0.692455080857,2.0533762361766428
"C/C=C(/C)C(=O)NCC[C@@H]1CCC[C@@H](C)C1
",3.2852,0.715653881409,3.1995083245405924
"Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1
",4.22844,0.491313444726,2.523755915892707
"CCOc1ccc(N)c2ccccc12
",2.8207,0.728656108699,1.626836739538291
"O=C(NCCN1C(=O)CNC1=O)c1cc2cccc(Cl)c2o1
",1.3678,0.840867526261,2.45244444899817
"CCOc1ccc(C(=O)N2c3ccccc3C[C@H]2C(=O)NC)cc1
",2.4028,0.939638349226,2.4353474133709163
"C[C@@](NC(=O)COc1ccccc1C#N)(C(=O)[O-])C1CC1
",-0.02812,0.814487546696,3.1377402136187342
"Cc1ccccc1CCCNc1ccccc1C(=O)N1CCC[C@H]1CO
",3.63662,0.7287289593140001,2.4898039449984037
"CS(=O)(=O)CCO[C@H]1CCC[C@@H]([NH3+])C1
",-0.3993,0.729545165632,4.172414873603573
"Nc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
",4.0644,0.477561604652,1.8145787388109955
"CC[C@H]1CC[C@](Cc2cccnc2)(C(=O)[O-])C1
",1.5705,0.798612726477,3.6271133191447036
"COc1ccccc1-n1c2c(cc(C(=O)Nc3ccccc3F)c1=O)C(=O)CC(C)(C)C2
",4.3926,0.63256507172,2.3998732376422627
"O=C(Cn1c2c(c(=O)n1-c1ccccc1)Cc1cc(Cl)ccc1O2)Nc1cc(F)ccc1F
",4.9058,0.390853729365,2.6256966918792983
"CCC[C@H]1C[C@H]1NC(=O)c1cccnc1SCc1c(C)noc1C
",3.89714,0.745667343779,3.2931330480814958
"CCn1cc(NC(=O)C2CC[NH+]([C@@H](C)C(=O)NC3CCCCC3)CC2)cn1
",0.9738,0.702148522964,3.788908353436701
"Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)c1
",5.54284,0.497793809826,3.3441059694445916
"Cc1cc(=O)c2ccccc2n1CC(=O)N1CCOC[C@H](CO)C1
",0.77722,0.917510118914,2.7814808975338114
"CC(C)c1ccn(-c2cc3c(cc2Cl)[C@@H](N)C(=O)N3)n1
",2.6010000000000004,0.890257844171,3.3569959292478595
"O=Cc1ccc(C(=O)N2C[C@H](CCN3CCCC3=O)c3ccccc32)[nH]1
",2.5837,0.839574051463,3.296275944998404
"C=CCOc1ccc(Cl)cc1/C=C1\C(=N)N2N=C(c3cccc(C)c3)SC2=NC1=O
",4.88069,0.511639557063,2.8408182861318547
"CCOC(=O)c1ccc(COc2ccc3c(c2)CCCC3=O)o1
",3.5543,0.770664920353,2.1944698429039047
"C[NH2+][C@H](c1cc(Br)ccc1F)[C@H](C)c1ccccn1
",3.0212,0.910426737726,3.797148329594993
"CO[C@@H](C(=O)N1CCO[C@@H](C(N)=O)C1)c1ccccc1
",0.0868,0.868656203451,2.9746075876406413
"Cc1ccc(-c2nnc(SCc3ccon3)n2N)cc1
",2.24762,0.586453465923,2.427696431996212
"CC(C)Cc1ccc(C[NH+]2C[C@H](CO)[C@H](CN3CCC[NH+](C)CC3)C2)cc1
",-0.2713,0.634142406644,5.273749764045536
"COC[C@H]1CCCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)C1
",4.4095,0.799837975857,3.365651739304268
"Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1
",4.66334,0.577905347569,3.1299254041942217
"Cc1cncc(NC(=O)CNC(=O)c2cc(F)cc(F)c2)c1
",2.03672,0.912072244276,2.0709536220039078
"Cl/C=C(/Cl)COC[C@H]1CCC[NH2+]1
",1.0478,0.748463473335,5.44925413458964
"CC1(C)CCN(C(=O)CC2C[C@@H]3CC[C@H](C2)[NH2+]3)CC1
",1.5295,0.815128919911,5.305997335487896
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)C1
",2.2207,0.6635968991960001,3.630067153095003
"O[C@@H](c1ccccc1)c1cn(CC2CCN(c3ncccn3)CC2)nn1
",2.0664,0.762055000423,2.8927775154279747
"CC1(C)CN(C(=O)C(=O)Nc2ccccc2CC(F)(F)F)CCO1
",2.3673,0.83888238714,2.6546209696704928
"COC(=O)c1c(C)nsc1NC(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1
",3.23202,0.820191920444,3.2401071804032164
"Cc1c(C[NH+]2C[C@H](O)[C@H](O)C2)cccc1[N+](=O)[O-]
",-0.97648,0.5011055926569999,4.666611834706614
"Cc1oc(C(=O)N[C@@H](C)c2cccc(OC(C)C)c2)cc1S(N)(=O)=O
",2.51362,0.81460072727,2.760354307096001
"CC(C)CCO[C@@H]1CCN(C(=O)/C=C/c2ccnc3ccccc23)C1
",3.9116,0.725155918751,2.839656230172924
"Cc1ccc(S(=O)(=O)CCCN2CCS(=O)(=O)[C@@H](C)[C@@H]2C)cc1
",1.66622,0.806157760082,3.4629344631315804
"Cc1nc(-c2ccc(N3CCS[C@@H](C)[C@@H]3C)nc2)[nH]c(=O)c1C
",2.77894,0.911853242651,3.697623769893366
"COc1ccc(C[NH2+][C@H](C(=O)N2CCCC2)c2ccccc2)cn1
",1.5173,0.883757734853,3.3348677430412463
"COC(=O)[C@@H]1CCCC[NH+]1Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S
",3.0506900000000003,0.35614873682,4.190123840394575
"O=C(NNC(=S)NC[C@@H]1CCCO1)[C@@H]1C[C@@H]1c1ccco1
",1.0574,0.577986264687,3.519202347390685
"COC(=O)[C@]1(C(C)C)O[C@@]12CCCc1ccc(OC)cc12
",2.8248,0.629918465101,4.032332619637108
"COc1ccc(Cl)c2c1N(CC[NH+]1CCCCC1)C(=O)C2=O
",0.9467,0.851645909171,3.7110196351023887
"CCC[NH2+]C/C(=C\c1cc(Br)c(Br)o1)C(C)C
",3.8174,0.739253633774,4.244672267459286
"O=C(Oc1ccc(N2CCOC2=O)cc1)c1cnn(-c2ccccc2)c1
",3.0481,0.528478513965,2.2155958862247958
"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@@H]([NH+](C)[C@@H](C)C(C)C)C1
",-1.4414,0.657651571689,6.162574444033731
"Cc1cc(C[NH2+]CCCc2cnn(C)c2)ccc1Br
",2.18722,0.8151827078589999,3.352720738396311
"CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O
",5.62964,0.601638907659,3.1462664456408667
"CC(=O)N1CC[C@H](Cc2cccc(NC3CCCCC3)[nH+]2)C1
",2.6562,0.925782172432,3.752693495413808
"Cc1cnc2c(c1)[nH]c(=S)n2-c1ccc2c(c1)CCC2
",3.88021,0.6644737092399999,2.527343381598333
"CC[C@H]1CCC(=O)[C@H](Cc2cc(Cl)ccc2[N+](=O)[O-])C1
",4.1861,0.593732363505,3.1936168333948864
"O=C(Cn1c(=O)oc2ccccc21)N1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1
",3.6819,0.463511163468,2.8819512962095075
"Cc1ccc([C@@H](NCc2ccc(S(C)(=O)=O)c(C)c2)C2CC2)cc1
",3.94784,0.834338541349,2.6141442665177674
"C[C@H](CO)NC(=O)C(=O)Nc1cc(Cl)ccc1Sc1ccc(F)cc1
",3.0658,0.686137143536,2.698036581343493
"CN(CC(=O)N1CCCC1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1
",2.6077,0.644927270538,2.2810599764662807
"CCOC(=O)c1sc2ncnc(N(C)OCc3ccccc3)c2c1C
",3.74442,0.480201138817,2.5788755048657013
"Cc1cc(N2CCC[C@@H](C)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
",3.5965199999999995,0.62337575003,2.6537228438931937
"CC(C)N(C[C@H](C)O)C(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
",3.9042,0.773634229714,2.8931732375467405
"Clc1ccc(C[NH+](Cc2nnnn2C2CCCCC2)C[C@H]2CCCO2)cc1
",2.5958,0.786934781137,4.004122506834478
"CC[C@@H](CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C)[NH+]1CCCC1
",0.6388199999999999,0.571808948923,4.126242843893194
"O=C(Cc1ccc([N+](=O)[O-])cc1Br)N1CCC[C@@H](O)C1
",1.8831,0.675191162902,2.6858401250520547
"C[C@@H](NC(=O)C(C)(C)C)C(=O)NCCc1nnc(-c2ccccc2)o1
",1.9461,0.839334337608,2.632233236861888
"CC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)c2cscn2)CC1=O
",2.8080000000000003,0.7367176935490001,3.1256007811126936
"COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)N/N=C/c2ccccc2Cl)cc1
",3.2917,0.390633190108,2.8484200605674146
"Cc1ccc(NC(=O)[C@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)cc1F
",2.96492,0.7458859991050001,2.833527709599116
"CC(C)N1C(=O)c2ccccc2Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc21
",4.9714800000000015,0.647766061286,2.2493105938241627
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NC[C@](C)(O)c2ccco2)n1
",1.62392,0.727596411755,3.6365787142291737
"CCc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c2c1
",3.9743,0.5851995707500001,3.0959788643154704
"Cc1ccc(NC(=S)Nc2cc(C)n[nH]2)c(C)c1
",3.14386,0.7162157395659999,2.5677397336842223
"c1cc(CN2CCC[C@]3(CC[NH2+]C3)C2)cc(Cn2cccn2)c1
",1.4807,0.937751588706,4.081625513474759
"C[C@H]1C[C@H](c2cccc(F)c2)N(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)C1
",3.6248,0.833898520338,3.4424727117115914
"N#Cc1cccnc1O[C@@H]1CCC[NH2+]C1
",0.05788,0.760952365801,4.215326749163834
"COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC
",4.7303,0.540958106764,2.523692739736699
"O=C(CSc1nc(-c2ccncc2)n[nH]1)N[C@H]1C[C@H]2CC[C@@H]1C2
",2.2636,0.823963871782,4.215787787863305
"C[NH2+][C@@H]1c2cc(OC)ccc2C[C@H]1S(=O)(=O)CC(C)C
",0.925,0.8924627541869999,4.157904199362251
"CCCCC(=O)NCC1CCN(c2ccc(C)nn2)CC1
",2.30782,0.874547015512,2.178475158893708
"Cc1noc(C)c1C[C@@H](C)NC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",3.79204,0.781729423378,3.5534676479343936
"CCOC(=O)C(C)(C)NC(=O)c1cc(-c2ccncc2)nc2ccccc12
",3.3683,0.6896517877580001,2.2289579456436908
"Cc1ccc(-n2ccnc2)c(C(=O)NNC(=O)NC[C@H]2CCCO2)c1
",1.30372,0.737398690335,2.8705639224806165
"C[C@H](Nc1ccc(C#N)cn1)c1ccc(-c2cncnc2)cc1
",3.5833800000000005,0.777161866834,2.729234807153812
"COCc1ccc(CNc2cnn(-c3ncc(Cl)cc3Cl)c2)cc1
",4.3326,0.678698288477,2.343985981247544
"O=C(Cc1coc(-c2ccccc2)n1)NCC1CC1
",2.4103,0.8935229056370001,2.0331275449231185
"Cc1cc2n(Cc3cc(=O)n4cccc(C)c4n3)c(=O)c3ccccc3n2n1
",2.3222400000000003,0.477997579051,2.635753506201123
"CCNC(=O)C1CN(C(=O)C(=O)Nc2ccn([C@H](C)c3ccccc3)n2)C1
",1.0254,0.7801594531389999,2.9958222635266107
"C[S@@](=O)C[C@@H](NC(=O)CN1CCCCCCC1=O)c1ccccc1
",2.0151,0.857655552914,3.0669805593937145
"C/[NH+]=C(/NCc1cn2ccsc2n1)NCC(C)(C)c1ccccc1
",1.1192,0.487308157351,3.289915078237509
"CCN(CC)c1nc2nc(C)[n-]c3nc4c(c(c1C#N)c23)C[C@@H](c1ccccc1)O4
",3.8377,0.500575862823,4.150963329060055
"Cc1cc(F)ccc1NC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C
",3.80542,0.821892974333,2.4102395933500524
"Cc1cc(Cl)c(S(=O)(=O)N2CCOC(C)(C)C2)cc1N
",2.03012,0.8509050400239999,2.5607271161461544
"C[C@@H](Oc1ccccc1C[NH2+]C1CC1)C(=O)N(C)C
",0.7679,0.837452344494,3.618697576574053
"C[C@H]1CCCCN1c1ccc(N)c(OCC2CC2)n1
",2.8314,0.8989310222269999,2.834187911879773
"CCOc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2ccccc2Cl)cc1
",3.655780000000001,0.793133996248,3.2879586931543576
"CC(=O)c1cccc(OCc2cc(C(=O)N(C)C[C@H]3CCC[C@@H]3O)no2)c1
",2.6892,0.748169135614,3.1775527598709137
"C[C@@H]([C@@H](C)O)N1CCO[C@H](C#N)C1
",-0.01992,0.674083388516,4.143864792946443
"O=C(CCC(F)(F)F)NC1CC[NH+](Cc2ccc(F)c(F)c2)CC1
",1.9708,0.785986670029,3.537408328465543
"CN(C)c1cccc(C(=O)Nn2cnc3ccccc3c2=O)c1
",1.8464,0.80691517587,2.1311785895418804
"O=C(NCC[C@H](O)C1CC1)C(=O)NCc1ccccc1Cl
",1.2334,0.699891890453,2.595991518937735
"COc1cc(C(=O)NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC
",3.2027,0.692474945746,2.18810590087006
"COc1ccc(F)cc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2
",1.02388,0.8590044000679999,2.432549147973836
"O=C(Nc1cccnc1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.6185,0.7391576243189999,3.0178814834599432
"O=C(NCCC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CCS(=O)(=O)C1
",2.3268,0.796558207579,4.288525780578647
"CCc1cc(NC(=O)C(=O)NCc2nccn2Cc2ccccc2)n(C)n1
",1.4822,0.652711495675,2.432292595204656
"CCOc1ccc(-c2nc(C(=O)[O-])cc(=O)[nH]2)cc1
",0.1991,0.866919263654,2.6749978549904103
"O=C(NCc1ccccc1F)c1ccccc1SCc1cscn1
",4.5045,0.630819877431,2.165945771022985
"COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1
",3.299,0.560442057148,2.1487147285488994
"COCCCc1nnc2n1CCN[C@@H]2c1ccccc1
",1.5497,0.846855200822,2.9141283839118417
"CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCC3)cc2)c1
",3.8366,0.70897983662,2.0014232704893318
"C[NH2+][C@H]1[C@H]([S@@](=O)C(C)(C)C)CCCC1(C)C
",1.6741,0.796447480639,5.045042046830575
"COc1ccc(C(=O)NCC[NH+]2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
",1.348,0.427722796386,3.2016637727467367
"Cc1cc([N-]S(=O)(=O)c2cnn(C)c2)ccc1C(=O)OC(C)(C)C
",3.07792,0.780598756182,3.368694582836172
"[NH3+]C[C@@H]1CCCN(S(=O)(=O)Cc2ccccn2)C1
",-0.1347,0.853331340537,3.3576822978162504
"Cc1cc(NC(=O)c2cc3ccccc3o2)c(C(N)=O)cc1F
",3.23152,0.766064766525,2.07968424412768
"CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc2[nH]ccc2c1
",0.6573,0.714932408049,2.353378842684865
"C[C@](O)(CNC(=O)N[C@H]1CCCC[C@@H]1n1cccn1)c1ccco1
",2.1667,0.784790582365,3.8695680428187016
"CC(C)C(=O)N1CCC[C@@H]1C(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",0.159,0.801973226866,4.859887250222575
"COC(=O)c1cncc(N2CC(O)(C(C)C)C2)n1
",0.4703,0.8032241066470001,2.6935269644534525
"CCOC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1
",4.1919,0.32964357509,2.5368807163366545
"CC[C@@H]1CCCC[C@H]1NC(=O)Nc1cnn(CCOC)c1
",2.6198,0.844555515528,3.0640030500440103
"O=c1[nH]ncc(NCC[C@@H]2C[C@H]3CC[C@@H]2C3)c1Cl
",2.6615,0.878467192959,4.341069932353714
"C#Cc1cc(F)c(NC(=O)N2C[C@H]3CCCC[C@]32c2ccccc2)c(F)c1
",4.8793,0.722447639683,3.651454292548763
"C=CCN1C(=O)/C(=C\c2ccco2)C(=O)NC1=S
",1.0923,0.388293538376,2.6714806567611458
"Cc1ccn2c(C[NH+](C)[C@H]3CCOC3)c(C(=O)N3CCCCCC3)nc2c1
",1.46252,0.894232269137,4.103664858905484
"C[C@@H]1CC(=O)N(c2ccccc2)N(c2ccccc2)C1=O
",3.0076,0.839198539325,2.7033228451976825
"O=C1c2ccccc2C(=O)N1CNc1cccc(Cl)c1Cl
",3.659,0.854473822701,2.060894989402182
"O=C(NCc1nc(-c2cnccn2)n[nH]1)c1cn(-c2ccccc2)nn1
",0.7724,0.554727312658,2.567964554398724
"Cc1ccc([C@H]2c3cc(OCC(=O)NCC4CC4)ccc3CCN2C(=O)C2CC2)cc1
",3.78412,0.722130533552,2.703187194102176
"O=C(Nc1ccc2c(c1)COC2)N1CC[NH+](C2CCCC2)CC1
",1.3918,0.8752366434559999,3.6280852480869563
"C[C@@H](OC(=O)CSc1nnnn1C)c1ccccn1
",1.0016,0.604503883629,2.9026597067515687
"CC[C@@H](NC(=O)N[C@@H](C)c1nc(C(C)(C)C)no1)c1c(C)nn(C)c1C
",3.22894,0.837505933002,3.5393037351290118
"CCn1c(C)cc(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc21
",3.86032,0.7606358755179999,2.0944652829993853
"COc1ccc(CCCC(=O)Nc2cccn(C)c2=O)cc1F
",2.4944,0.8890506045100001,2.0283344845122944
"O=C(C1CCOCC1)N1CCC[C@H]2C[NH+](C/C=C/c3ccccc3)CC[C@@H]21
",2.0222,0.8854252658949999,4.253495180599817
"Cc1ccc(OCCNC(=O)[C@H]2COc3ccccc3O2)cc1
",2.33002,0.8619792737399999,2.373696575236476
"C[NH+]1CCN(C(C)(C)C(=O)NNC(=O)Cc2c[nH]c3ccccc23)CC1
",-0.5333,0.57702315941,3.477260469442585
"O=C(C[C@@H]1CCC[NH2+]1)c1cc(F)ccc1F
",1.2634,0.7824847068809999,3.966128469344613
"N#Cc1ccc(CCC(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1
",1.62008,0.8128359063480001,3.8472034114163383
"COC[C@@H](C)NC(=O)CS(=O)(=O)c1ccc(F)c(Cl)c1
",1.4039,0.8116986154870001,2.649109722624294
"CCOC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1-n1cnnn1
",2.8538,0.637940803103,2.154380425014597
"O=C(NCc1nc(-c2cccs2)n[nH]1)NC[C@H]1CC=CCC1
",2.6887,0.738333809609,3.1809677298812633
"CC(C)n1ccc(=O)nc1S[C@H]1CCN(c2ccccc2F)C1=O
",2.8609,0.7923178418189999,3.2025333490769987
"Cc1cc([O-])nc(-n2nc(C)cc2NC(=O)CC(C)C)n1
",1.33734,0.925502122319,2.925971555654842
"CC[C@@H]([NH2+]C[C@H]1CN2CCC[C@@H]2CO1)C1CC1
",0.6016,0.77541984567,4.697203963867656
"COc1ccc(CC(=O)NCCSc2ccc(C)cc2)cc1
",3.45462,0.614648885739,1.7546442363076356
"C=CCN(C(=O)[C@@H](C)C[NH2+]C)C(C)C
",0.2387,0.6261452458169999,4.274672118149958
"Cc1ccc(CN(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1
",4.679119999999998,0.544248589059,2.7984548877569817
"CCCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(F)c21
",3.6464,0.5992978130009999,2.5451971916900824
"CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc12
",3.9861,0.392195864266,2.394581742395937
"Cc1cccc(Cl)c1NC(=O)c1ccccc1C(F)(F)F
",4.91952,0.801546105571,1.835217709500995
"CC[C@@H](C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
",1.6631,0.641878709402,2.404312699775293
"O=C1NC(=O)C2(CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)N1
",0.0815,0.7731980440809999,2.9434331532498472
"O=C(Nc1cccc([N+](=O)[O-])c1)N[C@H]1CCO[C@H]1c1ccc(Cl)cc1
",3.8999,0.616565461289,2.97530081746779
"Cc1nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]c(=O)c1C
",3.72094,0.65762375367,2.76484251303838
"COCCN(C(=O)c1ccn(-c2ccccc2F)n1)[C@@H]1CCS(=O)(=O)C1
",1.2871,0.761750289313,2.9648842990553046
"CC[C@H](N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1)c1cnn(C)c1
",2.1425,0.8820076507369999,4.541279542291162
"C[NH+](C)[C@@H](C[NH2+]CC(=O)N[C@H]1CCCc2ccccc21)c1ccccc1
",0.6294,0.684255662158,4.195150611383193
"Cc1ccc(SC2(C(=O)NC[C@@H](C)C[C@H](C)O)CCCC2)cc1
",3.92312,0.767200358981,3.486472087201059
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccccc2COc2ccccc2)C1
",2.061,0.849767792072,3.447376819634637
"N#Cc1ccc(S(=O)(=O)[N-][C@H](C#N)c2ccccc2F)cc1Cl
",3.67806,0.818504654317,3.6579087779591264
"CN(CC[NH+](C)C)C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",1.8967,0.8785829725309999,2.967673554703186
"CCCN1CCC[C@@]2(CCN(c3ccc(C(=O)[O-])c[nH+]3)C2)C1=O
",0.0931,0.809801140899,4.702984494694208
"CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1
",4.8437,0.242894246182,3.0128916668662726
"Cn1cc(C2CCN(C(=O)C[C@@H](O)c3cccc(F)c3)CC2)cn1
",2.3889,0.936184552305,2.866422978981776
"O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1cccc(F)c1
",4.6492,0.548199212016,1.8174612425490348
"C[C@H](c1ccccc1)N1C[C@@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)CC1=O
",-0.3329,0.751052977245,3.884975435812964
"N#CCNC(=O)CCc1ncc(-c2ccccc2)o1
",1.91398,0.832553027809,2.1546867057622787
"C[C@@H]1Cc2ccccc2N1c1cncc(C(N)=O)n1
",1.6582,0.891564792133,2.9223956041874666
"CCOC(=O)c1ccc(NC(=O)CC2CCCCC2)cc1
",3.7722,0.8144902338600001,1.698795928124479
"O=C(Nc1cnc(-c2ccccc2)s1)N1CC[C@@H]2OCCC[C@@H]2C1
",3.8429,0.87280040961,3.2610784849561387
"Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
",2.7105,0.709781822462,2.0839945449226907
"Cc1cc(Cl)cc2sc(NC(=O)c3c(F)cccc3F)nc12
",4.78862,0.697574743684,2.1497904441981066
"Cc1cc(N2CCCCS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
",2.43592,0.7163594805060001,2.364308602873937
"O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(/N=N/c4ccccc4)cc3)c(O)ccc2c1
",6.2803,0.294532122661,2.980425570499545
"O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ccc(F)cc2F)cc1
",2.394,0.644932693826,1.9842188938529544
"CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C1(c2ccc(Cl)cc2)CC1
",3.6954,0.691655629094,2.3210374448611386
"CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
",1.5898,0.829831595138,2.6804428438931933
"Cc1ccc(C(=O)NC2CC[NH+](CC(=O)NCc3ccccc3)CC2)o1
",0.68152,0.725162856487,3.1667802586944296
"O=C([O-])[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",-2.0454,0.655851623232,4.873136155648588
"Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2F)c(O)c1
",3.58192,0.825907100615,2.720090520708938
"CCOC(=O)c1csc(N2N=C(c3ccccc3)C[C@]2(O)C(F)F)n1
",2.8879,0.816182781137,3.2785367246784194
"CCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
",4.3325,0.752253924314,1.5629742256731074
"CC[C@H](C)C(=O)NCc1ccccc1
",2.3489,0.7780790679109999,1.9254380944813183
"CC[C@H](C)NC(=O)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1
",3.898,0.786651006837,2.815680181608529
"O=C([O-])c1csc(S(=O)(=O)[N-]c2cccc3[nH]ncc23)c1
",1.382,0.787003704244,3.9371192397281276
"CC(C)[NH+]1CCN(C(=O)Nc2ccc([S@@](C)=O)cc2)CC1
",0.5648,0.873786489808,3.988480113102191
"CCOc1ccc2nc(N[C@@H](C)[C@H]3CCCO3)sc2c1
",3.6744,0.888041921584,3.054230901395851
"C[C@@H]1C[C@H]([NH3+])CN(C[C@@H]2Cc3ccccc3S2)C1
",1.6557,0.886842955116,4.251051153629449
"Cc1ccc(S(N)(=O)=O)cc1NC(=O)C1C(C)(C)C1(C)C
",2.26312,0.898993779398,2.2488801951781774
"Cc1oc(C(=O)N(C)[C@H](C)c2ccccc2)cc1S(=O)(=O)N(C)C
",2.67152,0.8278205476189999,2.7394608749093763
"Cc1ccc(CCC(=O)N(C)C)cc1
",2.01582,0.718960900221,1.5630194520889005
"N#Cc1ccccc1N1CCCN(C(=O)NC[C@@H]2CCCO2)CC1
",1.95898,0.925906850753,2.6531741166676195
"C[C@@H](C(=O)NC[C@@H](O)c1c(Cl)cccc1Cl)S(C)(=O)=O
",1.5761,0.860101338531,3.1287641599145197
"COc1ccc([C@@H](C)[NH2+]Cc2ccnc(OC3CCC3)c2)cc1
",2.8461,0.848727584694,3.4400610257113744
"CCC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(F)cc2)CC1
",2.1068,0.668454469117,3.622619576150992
"CC(C)C1CCC([NH+]2CC[C@@H]([NH+]3CCCC3)C2)CC1
",0.5371,0.752151890835,5.832901589919574
"O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1
",4.9316,0.550589717153,2.539917213547658
"CCCc1cc(C(=O)NCc2cc(F)ccc2C(F)(F)F)n(C)n1
",3.4605,0.827257473245,2.412098129433806
"Cc1c(C)n2c3c(=O)n(CC[NH+]4CCCCC4)c(=O)n(C)c3nc2n1-c1ccccc1
",0.82424,0.539066671007,3.5744904168891107
"CC(C)(C)c1noc(CCC(=O)Nc2ccccc2O)n1
",2.644,0.841727216816,2.1604574135356174
"Cc1nn(CC(=O)NCCc2nnc(-c3ccccc3)o2)c(C)c1Cl
",2.56224,0.7290451575560001,2.2343831971733934
"CCOc1cccc([C@H]2C[NH+]=C(N)N2C(C)C)c1
",0.2457,0.8221233551389999,3.656462804603581
"C[C@@H](O)[C@H](C)C[C@H](O)C(C)(C)C
",1.8004,0.6894816890369999,3.662844254970692
"C[NH2+][C@@H]1CCCC[C@@H]1CN1CC[NH+]2CCCC[C@@H]2C1
",-0.5086,0.735352939677,5.7886887297480145
"CC(C)(N)C1=NC(=O)C2(CCCCCC2)C(=O)N1
",1.1192,0.693659492645,3.622270773206408
"N#Cc1ccc(OCc2ccc(F)cc2)cc1F
",3.41548,0.8127976298190001,1.7813457427339967
"CCC([NH3+])(CC)CN1CCC[C@@H]([NH+](C)C)C1
",-0.604,0.6756374575120001,5.133739202797209
"CCC[C@H](Oc1ccccc1C)C(=O)[O-]
",1.29242,0.739006214603,2.894188534939037
"CN(C)C(=O)c1cccc(NC(=O)c2ccc(Br)c(F)c2)c1
",3.5423,0.883352870654,1.8218956648790636
"COc1cccc([C@@H](C)CC(=O)N[C@@H](c2ccccc2)c2ccncc2)c1
",4.4896,0.645920678384,2.751169000917317
"CCC[NH2+][C@@H]1CCN(CCCc2ccccc2)[C@H](C)[C@@H]1C
",2.6915,0.814410072285,4.098731300732425
"CCn1cc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)c(=O)c2ccc(C)nc21
",2.71902,0.7956201227580001,2.8016822132151566
"COc1ccc([C@@H](Br)c2cscc2C)cc1C
",4.85784,0.703749435971,2.9760226805831564
"CCOc1c(Br)cc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OC
",4.3277,0.43121841921,2.5134376196863126
"CCc1cc[n+]([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
",4.5285,0.636669946019,2.6448236373060983
"OCC1(C[NH+]2CCN(Cc3ccon3)CC2)COC1
",-1.616,0.712840119843,4.2506394330350075
"Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N1CCc2ccccc2C1
",2.66052,0.8467964472589999,2.0487186359336302
"Cc1ccccc1NC(=O)NC[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
",4.15402,0.608292074039,2.471067443550215
"Cc1nc(-c2nc[nH]n2)sc1C(=O)OCc1ncc(Cl)n1C
",1.98052,0.734091829074,3.274814424184276
"O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCC(c3ccncc3)CC2)CCC1=O
",2.0387,0.720108963731,2.989942620898928
"COC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cc(C)ccc3n2)c1
",4.0125199999999985,0.40746555332,2.2994559536442694
"CC(C)(C)Oc1cc(CNC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)ccn1
",3.5883,0.823836476152,3.2651160308105007
"CCC[NH2+][C@H]1[C@@H](Oc2ccccc2OC)CCCC1(C)C
",2.9947,0.8655857209639999,3.905727287332145
"Cc1n[nH]c(C)c1CCCN(C)C(=O)C[C@H]1C(=O)NCC[NH+]1C1CCCC1
",0.13354000000000002,0.649385490928,4.549145472421522
"CCNC(=O)[C@H]1C[NH2+]CCN1c1nc2ccc(C)cn2n1
",-1.07418,0.792893599949,4.089968999043837
"CCS[C@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)C1
",3.208,0.81205670036,3.1404804034442453
"CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cn(C)nc1OC
",3.6528,0.608880158801,2.362507690867845
"Cc1noc(-c2cnc(NCCCN3CCOCC3)nc2-c2ccco2)c1C
",3.14264,0.614106616565,2.749155574681424
"Cc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1
",2.23542,0.8035874905570001,3.627894954429223
"CCn1cnnc1-c1cccc(NC(=O)c2cc(-c3cccs3)n[nH]2)c1
",3.6689,0.550192720682,2.5232811088968585
"CC(=O)c1c[nH]c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1
",3.3762,0.866078036713,2.1624943291868526
"COCCCNC(=O)C1CC[NH+](Cc2cccc3cn[nH]c23)CC1
",0.5105,0.660544998066,3.515747968825183
"CC[C@H](Cc1ccc(C)cc1)NC(=O)CNC(=O)c1cc(C)oc1C
",3.07216,0.802468778524,2.5793730361929903
"Fc1ccc(CN[C@@H]2CC[NH2+]C2)cc1F
",0.3901,0.763155930976,3.81937966020628
"CC(C)NC(=O)[C@H](C)Oc1ccc(C(N)=O)cc1
",1.0774,0.8309376378300001,2.202748304603581
"CCCN(CCC[NH3+])C(=O)C[C@H]1CCCCO1
",0.8162,0.730935667235,3.4548850373752997
"CC1CCC(C#N)([C@H](O)[C@@H]2CC=CCC2)CC1
",3.4236800000000005,0.7273627943240001,4.149015242221628
"Cc1ccccc1NC(=O)c1sc(-c2ccsc2)nc1C
",4.74074,0.72483434792,2.045556697355247
"CCOC(=O)c1cc(-c2ccc(CC)cc2)n(-c2ccc(C(=O)N3CCCC[C@@H]3C)cc2)n1
",5.292999999999998,0.466613433917,2.712801072127625
"C[C@H]1CCC[C@@H]1[NH2+]CCCc1ccc(O)cc1
",2.0768,0.75520495255,3.9273691668684094
"COc1cccc(CN2Cc3cc(NC(=O)c4cccc(F)c4)ccc3O[C@H](C)C2=O)c1OC
",4.4049,0.5601155415110001,2.800719259496221
"COC[C@H](C)NC(=S)N1CCN(c2ncccn2)CC1
",0.508,0.828480757003,2.7839500403998656
"CN(C)c1cc(CNC(=O)[C@@]2(C)CCCO2)cc[nH+]1
",0.752,0.887634534623,4.245893378739957
"CCC(CC)C(=O)Nc1ccc2c(c1)C(=O)N(C)C1=NCCN12
",2.3229,0.928613171491,2.6949294364353715
"Cc1[nH]c2c(F)cccc2c1CC(=O)NC[C@H]1OCCc2ccccc21
",3.5881199999999995,0.735219714046,2.9281104065368653
"CC(=O)NCCCCCC(=O)N(C)[C@H]1CCc2ccccc2C1
",2.6988,0.782895245961,2.6139865125322452
"COc1ccc(-n2nnc3c(SCC(=O)N4CCOCC4)ncnc32)cc1
",1.17,0.482301057459,2.394167052393035
"Cc1ccc(-c2noc(CCC(=O)N[C@H](C)C3CCCCC3)n2)cc1F
",4.20172,0.8059397587330001,2.711405949156409
"O=C(Cc1ccc([N+](=O)[O-])cc1)N=c1[nH]c2ccccc2[nH]1
",2.0742,0.573150125962,2.5117211593845603
"CC(=O)N1CCC[C@H]([NH+](CC(=O)[O-])C(C)C)C1
",-1.9595,0.66112990484,4.817296011452396
"CCN1C/C(=C/c2ccc(O)cc2)C(=O)/C(=C/c2ccc(O)cc2)C1
",3.4694,0.8250805066879999,2.450675721550424
"CN1CCC(=O)Nc2cc(C(=O)O[C@H](C#N)C3CC3)ccc21
",1.92398,0.8673201011849999,3.21423575975807
"Cc1nc(C(C)(C)NC(=O)c2cccc(NC(=O)NC3CC3)c2)sc1C
",3.70894,0.727135349391,2.447802403873194
"Cc1ccc(N2C(=O)N(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",3.25622,0.743366572201,3.095052596630823
"O=[S@@](Cc1csc(-c2ccsc2)n1)Cc1ccccc1F
",4.4596,0.658124900795,3.0400430343527884
"C[NH+]1CCC[C@@H](CNCc2cnc(-c3cccs3)s2)C1
",1.8859,0.8886713417219999,4.346439879501324
"CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=S)N1c1ccc(F)cc1
",4.1589,0.8012737987049999,4.023538697783853
"CN(C)C(=O)COc1ccccc1C[NH+]1CCC(OC2CCOCC2)CC1
",0.8965,0.778758265897,3.5081656068084355
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(S(=O)(=O)[N-]c3ccncc3)cc2)C1
",1.2711,0.788201962755,4.511675229506542
"CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1csnn1)CC2
",2.56382,0.692929442424,3.138780429147056
"CCOc1c(Cl)cccc1NC(=O)C(=O)N[C@H]1CCCC[C@H]1C
",3.3721,0.811114752059,2.8743617506625974
"COCCO[C@@H](C)C(=O)N1CCCc2cc(C(C)C)ccc21
",3.1407,0.747695733529,2.7163348770342366
"COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1C
",3.49672,0.764540050368,2.500024402696996
"COc1ccc2c(c1)[C@]1(CCN(C(=O)CC(C)C)C1)C(=O)N2
",2.1635,0.933721418936,3.3538260942335443
"COc1ccc(CCC(=O)N2CCC[C@H](c3cccc(-n4ccnc4C(C)C)n3)C2)cc1
",4.7381,0.517209794245,2.9672031076296763
"CC/[NH+]=C(\NC[C@@H]1CC=CCC1)NC[C@@H]1CCCO1
",0.1574,0.387004656218,4.260438537971523
"C[NH2+]C[C@H]1CCCO[C@H]1c1cccc(OC)c1
",1.3561,0.865643072677,3.7458743474021614
"COc1cccc2c1OC[C@H](CNC(=O)C1CCC(O)CC1)C2
",1.9136,0.894829853354,2.8347764103267585
"COc1cccc(C(=O)Nc2nc(C)cs2)n1
",2.1074200000000003,0.908010373493,2.119433889532864
"O=[N+]([O-])c1cccc(OCCOc2ccccc2I)c1
",3.6572,0.320908530592,1.9483635686707887
"CCOCCNC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1
",2.6445,0.7576063775309999,2.7440461932919966
"C/[NH+]=C(/NCCc1ccc(F)cc1)N1CCC[C@H](C)C1
",0.7561,0.641801885472,3.2567573278492583
"O=C(NCc1ccc(=O)[nH]c1)c1ccc(Nc2cc[nH+]cc2)cc1
",1.8626,0.674398416,2.9957774193746336
"O=C(N1CC[C@@H](c2ccccc2)C1)C1(c2cccs2)CCCC1
",4.5760000000000005,0.773241956794,2.8101285904995272
"O[C@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1cccc2c1OCO2
",1.137,0.899755355994,3.9123924048827203
"NN1CCc2cccc(CCO)c21
",0.4576,0.6601292185100001,2.7055037832728583
"COC[C@H]1CN(C(=O)c2cccc(OC)c2F)CCO1
",1.3217,0.845323836786,2.6724817783987085
"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCCCOC1CCCCC1
",1.6491,0.429066563983,4.2257423096946045
"COc1ncnc(N)c1CN1CCO[C@H](c2ccc(Br)cc2)[C@@H]1C
",2.7919,0.85615649175,3.4616468489864736
"COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1
",1.83106,0.482268880242,2.4554225838596584
"CC[C@@H](C)n1ncc(C(=O)Nc2cccc(F)c2F)c1C1CC1
",4.262,0.858397638528,2.8962164702668196
"NC(=O)Nc1ccc(CNc2ncc(C(F)(F)F)cc2Cl)cc1
",3.8565,0.762538333184,2.1256760367100984
"O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1cccs1
",2.3841,0.609338208488,2.4426176391548537
"C[C@H]1C[C@H](C)CC2(C1)NC(=O)NC2=N
",1.47137,0.543485692349,4.477836972863012
"O=c1[nH]c2cc(Cl)ccc2s1
",2.2430000000000003,0.672706059764,2.323170063344376
"C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)C1
",4.9542,0.5131559253600001,2.4912791945861983
"C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cccc3ccccc23)C1=O
",3.5357,0.6956687920469999,2.657180701052108
"O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1
",3.1008,0.6869206274699999,2.0192215083967278
"C[C@H](Nc1ccn(CCS(C)(=O)=O)n1)c1nc(C(C)(C)C)no1
",1.7813,0.860050339176,3.3123450771438137
"Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2OC[C@@H]2CCCO2)cc1
",4.77752,0.725988738888,2.3844660988445554
"Cn1cncc1[C@@H]1CC(=O)NC(=O)[C@@H]1c1cccc(Br)c1
",2.0965,0.849202279208,3.5263403251417937
"CC[NH+]1CCCC[C@@H]1CNC(=O)C[C@@H](C)NC(=O)C1CCCC1
",0.6449,0.655353947142,4.311907334930893
"COCCN(CC(C)C)C(=O)NCc1ccc(C#N)cc1
",2.37228,0.838347598021,2.1395616575674485
"CC[C@H](CSC)N(C)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1
",2.4874,0.765059134137,3.253302457023545
"CN(C)C(=O)c1cc2c(s1)CCN(C(=O)[C@H]1CC(=O)N(C3CC3)C1)C2
",1.3455,0.825342822764,3.060113504420416
"Cc1ccc(F)c2c1N(C(=O)c1ccc(C#N)cn1)CCC2
",2.9938,0.804028507539,2.489770999866659
"C[C@H](CCCl)Sc1nccn(C2CC2)c1=O
",2.6877,0.599160650866,3.326017630183774
"COc1cc(C)sc1C(=O)NCCNC(C)=O
",0.93102,0.78157669477,2.237196682175004
"COc1cc(C[NH2+][C@H]2CC[C@@H]([NH+](C)C)C2)cc(OC)c1
",-0.1672,0.7840148685770001,4.89712379643185
"O=C(Nc1ccc(CN2CCCC2=O)cc1)c1ccnc(OC2CCC2)c1
",3.3876,0.835056449851,2.1930437133173117
"O=C1C[C@H](Nc2cccc(F)c2)C(=O)N1c1cccc(Cl)c1
",3.2231,0.8703204508319999,2.459373326369142
"C#CCN1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1
",2.8668,0.517094208184,2.478020465721107
"COCCNC(=O)NC(=O)[C@@H](C)[NH+](C)Cc1cccc2ccccc12
",0.7152,0.659386084574,3.610207259195076
"CCOc1ccc([C@H]2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1
",3.78772,0.4921858967230001,2.6915490790966348
"C[C@@H](CCc1cccn1C)NC(=O)c1cnc([C@@H]2CCCO2)s1
",3.0842,0.8728677964839999,3.5120719997884717
"C[C@@H](CNC(=O)Nc1ccc(-n2ncn(C)c2=O)cc1)[NH+]1CCC[C@@H](C)C1
",0.3958,0.724478971341,4.429785140113985
"C[C@@H](C(=O)N(C)C1CCCC1)n1c(=O)oc2ccccc21
",2.5565,0.870088670572,2.7802183993045926
"CC(C)[C@H]([NH2+]CC(=O)N[C@@H](C)c1cc2ccccc2o1)c1cccs1
",3.6322,0.660616753644,3.8442756820398367
"COC(=O)c1c(F)ccc(S(=O)(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1F
",0.0953,0.747173785273,4.0793259355249365
"CCOc1ccccc1NCc1ccccc1N(C)C1CC[NH+](C)CC1
",2.8107,0.795906685069,3.135039335617507
"Cc1cc(F)cc(N[C@@](C)(C(=O)[O-])c2cccc(F)c2)c1
",2.35042,0.941023547516,3.129736165035739
"C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2Cl)C[C@H]1C
",1.6334,0.8364870404729999,3.683226336757297
"Cc1ccc(NC(=O)CSc2nnc(N)n2C(C)C)cc1
",2.48042,0.828129004861,2.065253169503789
"Cc1nc(-c2cccc(C(=O)OC[C@H]3CC(=O)N(C4CC4)C3)c2)cs1
",3.28622,0.7584290705429999,2.8460854013538555
"COC(=O)CC1(CS(=O)(=O)N[C@@H]2CC[C@@H](C)C[C@H]2C)CC1
",2.0738,0.764588060211,3.7577222897434144
"Cc1nc(Cl)sc1C(=O)Nc1nc(C#N)c(C#N)[n-]1
",1.45278,0.903704032613,4.0023196535836885
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NC3CCCCCC3)C2)c1C
",3.4994400000000003,0.553837511698,2.7795100706905167
"CC(C)(C)NC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1
",4.6483,0.680945346692,1.9158877776543424
"Cc1cc(C)c(-c2csc(NC(=O)/C(C#N)=C/c3cccnc3)n2)cc1C
",4.67604,0.5077413997770001,2.4817395245910583
"NNc1ncc(CSc2ccncc2)s1
",2.116,0.486945054109,2.7450659859367827
"CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1
",3.7108,0.65602193015,3.051241793184891
"COC[C@@H](C)Cc1nnc(C[NH3+])o1
",-0.3635,0.705562201223,4.0104774363128
"COc1ccc(NC(=O)Nc2cccc(C)c2Cl)c(OC)c1
",4.30962,0.845628966008,1.8377389940089517
"CN(Cc1ccccc1F)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
",4.0474,0.816759619135,2.517385483459943
"O=C(NN=C1[C@H]2CC3C[C@@H]1CC(Cl)(C3)C2)c1cccc(O)c1
",3.2955,0.63778178124,4.932895237326062
"C[C@@H](c1ccncc1)[C@H]([NH3+])c1ccc2c(c1)CCO2
",2.1032,0.916458669121,3.6101432682412518
"COc1cc(F)cc(C[NH2+][C@@H]2C[C@@H](C)Sc3ccccc32)c1
",3.5233,0.91158349282,3.978104435150247
"C[C@H](NC(=O)N[C@@H]1CC=CCC1)c1ccc2c(c1)CCC(=O)N2
",3.0402,0.7422501286900001,3.2574034683199398
"COC1CCN(c2nc(C(C)C)c(C(=O)[O-])s2)CC1
",1.2452,0.8414946152349999,2.9954885884949327
"Cc1nc(/C=C/C(=O)NCCCNC(=O)c2cccs2)cs1
",2.46252,0.602664612656,2.4038640165274163
"CC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)c(F)c1
",3.8334,0.678698267818,2.9002269336729523
"CC(=O)N1CCC(C(=O)N2CCN(c3ccc(-c4noc(C5CC5)n4)c[nH+]3)CC2)CC1
",1.3352,0.741423879972,3.1918765644494167
"CCOC(=O)c1cccnc1NCC(=O)NC
",0.4162,0.740729762992,2.0391061890418647
"Clc1ccccc1OCc1nnc(SCc2ccccn2)n1C1CC1
",4.5327,0.545018373748,2.2272984437635763
"Cc1ccc(C(=O)N2CCN(C(=O)C3(c4cccc(Cl)c4)CC3)CC2)s1
",3.72612,0.780572435817,2.3217306485785176
"O=C(Nc1cc(F)ccc1F)[C@H]1CCS(=O)(=O)C1
",1.338,0.895273162886,2.5560180259536605
"C[C@H]1CC[C@@H]([NH2+]Cc2cc(C(=O)[O-])cs2)[C@@H]1C
",0.6096,0.870424914733,5.185689417623626
"CCOC[C@@H]1CCN(C(=O)CCn2cnc3ccccc3c2=O)C1
",1.6716,0.8152203192849999,2.654251593972921
"C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1
",3.6672,0.399632691925,2.0722026851147444
"Cc1ccc(CC(=O)N2CCC[C@H](C)C2)cn1
",2.19102,0.7851682086439999,2.4323061912214534
"Cc1ccc([C@@H](C)NC(=O)[C@H]2CC[NH2+]C2)cc1F
",0.8946200000000001,0.835848818899,3.887252240219139
"O=C(CCc1c(F)cccc1F)NNC(=O)NCCc1cccs1
",2.532,0.6975178683069999,2.2553527134922806
"CCCC[S@](=O)Cc1nc(-c2ccsc2)no1
",2.8469,0.803771371221,3.208796968301515
"CSc1nnc(CNC(=O)CSc2ccccn2)n1-c1ccccc1C
",3.10112,0.622298179694,2.3295531817713524
"O=C(c1ccccc1Cl)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12
",5.0918,0.32969367309000003,2.6828724692933736
"Cc1[nH+]ccn1CC(=O)N1CCC[C@@H](c2nnc(C[NH+]3CCCC3)n2C)C1
",-0.67598,0.787815105131,4.850621932165664
"C[C@@H]1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O
",2.5412,0.566150382708,2.8797705584502804
"C/C(=N\Nc1nnc(SCC(=O)Nc2cccc(C)c2)n1N)c1ccc(Br)cc1
",3.62972,0.203447973764,2.388737341783889
"Cc1ccc2c(c1)C1(OCCO1)C(=O)N2CCBr
",1.93612,0.788038063068,3.174489537635256
"CC(C)(O)C(=O)N/N=C/c1cc(Cl)ccc1OCc1c(F)cccc1Cl
",3.9325,0.552072802105,2.410084310698764
"CCS(=O)(=O)c1ccccc1C(=O)/N=c1/sc2cc(OC)ccc2n1CCOC
",2.8925,0.566041475041,2.4550444087007133
"Cc1cc(C(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)o1
",3.27394,0.863828530807,2.776340929997668
"O=C(NCc1ccccn1)c1cc(-c2cccnc2)nc2ccccc12
",3.6218,0.600147288835,1.9874438750780463
"O=C(Nc1nc2c(s1)CN(C(=O)CCC1CCCC1)CC2)c1ccccn1
",3.6455,0.831344273781,2.4130206064339315
"CCNC(=O)CCOc1ccc(C[NH3+])nc1
",-0.2715,0.721743643472,2.8176438599637166
"CCn1nc(C)c(CN(C)C(=O)c2cnn(C)c2C(=O)[O-])c1C
",-0.11096,0.7898814655159999,2.953003833503468
"Cc1c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
",4.37472,0.419302261583,2.3121355403216963
"O=C(NCc1cccnc1OCc1ccccc1)N1CCC[C@@H](O)C1
",2.3269,0.8763462710250001,2.5441229056207644
"COc1ncccc1NC(=O)CSCC#N
",1.28548,0.789744180658,2.331886936886793
"COc1cccc2c1CC[C@@H]2[NH2+]Cc1cccn1C
",1.7846,0.895496135394,3.7661813850732457
"C[C@H](NC(=O)NCCOc1ncccc1Cl)c1ccc(Cl)s1
",3.8891,0.7435148202680001,2.8161842444832867
"CC(C)C(=O)Nc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
",3.4085,0.384448338697,1.8551677690249841
"CCCO[C@@H]1CC[C@]([NH2+]C2CC2)(C(N)=O)C1
",-0.0846,0.686192222819,4.684992939925207
"CCc1cc(CNC(=O)c2cc3ccccc3oc2=O)on1
",2.2734,0.7482475472779999,2.2293607198241183
"CC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)c1ccco1
",3.642,0.7772696639810001,2.7554490786194314
"Cc1cc(N/N=C/c2ccc(O)cc2O)nc(-n2nc(C)cc2C)n1
",2.44476,0.497774482906,2.6792296977151047
"COc1ccc2c(c1)[C@H](O)[C@H]([NH+](C)[C@@H](C)CC(C)C)C2
",1.6026,0.8652728802320001,4.4513793911387465
"N#Cc1cccnc1SCc1ccc(CSc2ncccc2C#N)cc1
",4.80456,0.551507673786,2.4439517566701383
"CCCc1nc(C(=O)N2CCC[NH+]3CCC[C@@H]3C2)n[nH]1
",-0.3496,0.8228037191859999,4.800443368239352
"C[C@@H]1CCC[NH+]1CC(=O)NNC(=O)c1ccc(Cl)nc1
",-0.4368,0.5430049384610001,4.265885060168113
"CCn1ncc(Br)c1C(=O)Nc1ccc(C)c(F)c1
",3.36532,0.922153630088,2.1607359257730376
"Cc1ccc(-n2nnnc2SCN2C(=O)c3ccccc3C2=O)c(C)c1
",2.62494,0.520548496688,2.31101971815389
"COc1ccc(N2C(=S)N[C@H](c3cccc(F)c3)C(C(=O)N(C)C)=C2C)cc1
",3.6323,0.7750931325329999,2.7909675586389646
"C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@@H](O)C1
",1.8692,0.864003212893,2.8157925198933675
"O=C(NC1CC1)C(=O)N1CCN(C(=O)CCCCc2ccc(Br)cc2)CC1
",2.1113,0.550994957679,2.1543381075870087
"Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c1ccccc1Br
",4.77942,0.633932029968,2.6829628758573456
"O=C(c1ccccn1)N1CC[C@@H](NS(=O)(=O)CC2CCC2)C1
",1.0156,0.8893468896700001,2.7889966514311766
"Cc1nn(C(C)C)cc1S(=O)(=O)Cl
",1.69992,0.721817432726,2.703680309449385
"Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1N
",2.72444,0.8147207901360001,2.342542270575901
"Cc1ccc(C(C)C)cc1O[C@@H]1CCC(C)(C)[C@@H]1O
",4.04672,0.857891615979,3.2456657034531005
"CC[C@H](NC(=O)CN1CCCCCC1=O)C(=O)OC
",0.4568,0.7515599389569999,2.5650931387042317
"O=S(=O)(c1ccc2nnn([O-])c2c1)N1CCC([NH+]2CCCCC2)CC1
",-0.000899999999999,0.8497291610780001,3.999670466945872
"COC(=O)c1cccc(NC(=O)N[C@@H](C)c2cccc(N3CCCC3)c2)c1
",3.9561,0.758178779181,2.3857660956944433
"O=C(OCc1cccc(F)c1)[C@H]1COc2ccccc21
",3.0451,0.7964214431119999,2.513352553313449
"CCCCS(=O)(=O)NC[C@@]1(O)CCOc2ccccc21
",1.3762,0.840697828866,3.1007828772998067
"O=C1C(=O)N(CC(=O)N2CCc3ccccc32)C(=O)N1CCC1=CCCCC1
",2.257,0.446248425501,2.5628586985088173
"C[C@@H](Cl)CN(C)C(=O)CSc1ccccc1
",2.8644,0.592760018111,2.573362735078879
"CC[C@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2NC1=O
",0.66,0.833276553171,3.307769022815064
"CC[C@H](c1cccs1)n1c(=S)[nH]c2c(C)nn(C)c21
",3.80171,0.7229958130040001,3.5221679796107854
"C[C@@H](CC1CC1)[NH2+][C@H](CO)c1cnn(C)c1
",0.2055,0.743404079338,4.4940576252398925
"COC(=O)[C@@H](CNC(=O)Nc1ccsc1)Oc1ccc(F)cc1
",2.6293,0.791466228426,2.7711233172659733
"Cc1nn(C)c(Cl)c1/C=C/C(=O)N[C@H](C(=O)N1CCCC1)C(C)C
",2.15832,0.82840299838,2.8918172950277192
"C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccccc2F)C1
",2.165,0.8504546552779999,3.01811539161678
"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)/C=C/c1nc2ccccc2s1
",3.5476,0.50328519408,3.144163358096176
"COc1cc(OCC(=O)Nc2ccccc2-c2cccs2)ccc1[N+](=O)[O-]
",4.3494,0.462749073062,2.068636850948911
"CC[C@@](C)(Nc1c([N+](=O)[O-])c(C(C)C)nn1C)C(=O)[O-]
",0.7822,0.619434343788,3.844206196627539
"CCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@@]12C(=O)N(c1ccccc1Cl)C(=O)N=C2[O-]
",3.3212,0.505668369478,4.376730431738325
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccc2ccccc2n1
",2.5129,0.7395025730079999,2.3509705867954485
"CCC(CC)(NC(=O)Cc1c(F)cccc1F)/C(N)=N/O
",1.9287,0.326358392326,2.726671917135466
"CNC(=O)c1ccccc1NC(=O)C1C[C@H](C)O[C@@H](C)C1
",2.1883,0.899111306398,2.872950238372922
"Cc1ccccc1[C@H]1CCCN1C(=O)CCc1cccs1
",4.35282,0.786984246576,2.4839814958912503
"Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccccc4)nn23)nc1
",3.01112,0.500568862798,2.356624197539324
"CSCC[C@H](C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.7499,0.788284033107,3.58078341481255
"Cc1cc([C@@H]2CCCN2Cc2nc(-c3ccsc3)no2)on1
",3.43162,0.719086118933,3.103714712129784
"O=C(Nc1ccccc1F)c1cc2c(ccc3ccccc32)o1
",4.9774,0.5435487873839999,1.840051139219529
"Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)NCc1cscn1
",1.97732,0.670008151069,2.6040630536305507
"CC1(C)CC[NH+](CCS(=O)(=O)Oc2ccccc2)C1
",0.71,0.824291297912,4.0804710275062845
"O=C(c1cnc2ccccc2n1)N1CCC(COCc2ccccc2)CC1
",3.6988,0.676005419557,2.0782557695303283
"CCN(C[C@H]1COc2ccccc2O1)C(=O)CCCc1nc(C)no1
",2.38922,0.767022443202,2.9156562301729227
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc(Br)cc(C(F)(F)F)c1
",2.7237,0.8015316824009999,4.81363543866346
"Cc1cc(C)cc(CSc2ncccc2/C(N)=N/O)c1
",3.08524,0.294264000448,2.347691070116713
"CC1(C)CC2=C3C(=O)N=C([N-]/N=C/c4ccco4)N=C3S[C@@H]2CS1
",3.6094,0.581397036938,5.029442898320748
"CCCCN(C)C(=O)C1CC[NH+](C2CCC(C)CC2)CC1
",2.1185,0.828639573542,3.755539839467371
"CCNC(=O)CNC(=O)c1ccc(-n2cnc3ccccc32)cc1
",1.8914,0.7576879167910001,1.9537732722174412
"Cc1cccc(C(=O)NNC(=O)[C@@H](C)Oc2ccc3ccccc3c2)n1
",2.77172,0.7058629676270001,2.4894464896969493
"Cc1cccc([C@@H]2C[C@@H]2C(=O)N2CCC(c3nncn3C)CC2)c1
",2.63322,0.8690782079899999,3.1486756115282803
"Cc1nc(S[C@@H](C)C(=O)N(C)C[C@@H]2COc3ccccc3O2)oc1C
",3.07044,0.7527920946719999,3.347850336118152
"Cc1nc([S-])sc1CC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
",1.52302,0.768766606433,3.1004104925768114
"O=C(C[C@H]1OC(=O)c2ccccc21)NC1CC[NH+](Cc2ccccn2)CC1
",1.0469,0.7867116186650001,3.853857854568481
"O=C1Nc2c(cccc2C(F)(F)F)/C1=C/C(=O)c1ccc(Br)s1
",4.7478,0.556741760351,2.8301859268199885
"CCc1cc(=O)[nH]c(-c2ccc(NCCNC(=O)C(C)(C)C)nc2)n1
",1.9685,0.700228474836,2.682455249554568
"CCOc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1
",3.6787,0.657946632234,2.3640862439290427
"O=C(OC[C@@H]1CCCCO1)c1csc([N+](=O)[O-])c1
",2.3822,0.477249643039,2.944097682431634
"Cc1ccc([C@H](C)N[C@H]2CCC[C@@H]2C[NH3+])cc1F
",2.19532,0.848322942939,3.762114490907555
"Cn1cnn(-c2ccc(NC(=O)N[C@@H]3COc4ccccc43)cc2)c1=O
",1.8262,0.758312079033,2.929611329613788
"O=C(c1ccncc1)N1CCN(CCOc2ccc3ccccc3c2)CC1
",3.0716,0.6922834851890001,1.939034423376484
"CCC[C@H]1CN(C(=O)Cc2ccccc2F)CCO1
",2.3957,0.836625989463,2.5206545785464414
"CSc1ccc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
",3.5906,0.599002611065,2.3946146977151037
"C[C@@H]1S[C@H](c2ccccc2)N(C[C@H](O)c2ccc([N+](=O)[O-])cc2)C1=O
",3.2909,0.6436388927660001,3.3009793560373377
"CSc1ccc(Cl)cc1NC(=O)[C@H](C)OC[C@@H]1CCCO1
",3.5845,0.79023472222,2.993343193459916
"Cn1c(C[C@H](O)Cc2ccccc2F)nc2ccccc21
",2.8585,0.793794181956,2.500319768274606
"COc1cc([N+](=O)[O-])ccc1N[C@H]1c2ncccc2C(=O)N1Cc1ccc(F)cc1
",3.9042,0.474500110246,2.87065185478877
"CC(C)NC(=O)NC(=O)CN1CCN(c2ccccc2F)CC1
",1.1819,0.884525263949,1.9466962633584508
"O[C@@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F
",3.9147,0.8065960673929999,4.073370506366638
"Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N[C@H](Cc5ccccc5)C(=O)[O-])c(C)c4cc23)cc1
",3.84294,0.333317128166,3.1915980375170774
"Cc1nnc(NC(=O)c2ccc(C)c(N3C(=O)c4ccccc4C3=O)c2)s1
",3.20784,0.696035200968,2.137943168315754
"COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(C)=O)c2)C1
",2.95362,0.825734942287,2.43985913629208
"CC(C)N(Cc1ccccc1)C(=O)C[NH2+]C1(c2nccs2)CCCC1
",2.9130000000000003,0.820210713758,3.3228858515612583
"CC1(C)CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)CCS1(=O)=O
",3.3323,0.589340346435,2.837560266276977
"CC(C)C[C@H](C)[NH2+][C@H](C)c1cccc(-n2cnnn2)c1
",1.7213,0.879025072914,3.9860320381900913
"Cc1ccc(C(=O)N[C@H](C)c2ccc(Cl)s2)c(F)c1
",4.34002,0.859367710176,2.4657496475799707
"O=C(/C=C/c1cccs1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1
",4.6225,0.6712012351980001,2.7444262045797068
"CC[C@H](C)n1ncc(C(=O)N(C)Cc2c(C)noc2C)c1C1CC1
",3.60854,0.7908617343109999,3.220418478459674
"CNC(=O)c1cc(C)ccc1NC(=O)[C@H]1C[C@H]1c1ccccc1Cl
",3.75022,0.8627710090170001,2.7443024172987585
"O=C(c1cccc(F)c1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
",3.7307,0.7728862319390001,1.8046354120008183
"COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCCC2)cc1C
",2.07302,0.852175607503,2.041820216577431
"COc1ccccc1CC(=O)c1ccccc1SC
",3.8425,0.5915601331270001,1.8644540717296465
"CCCn1ncnc1C[C@@H](O)c1ccccc1C1CC1
",2.8416,0.8723754213889999,2.9077662347318487
"Cc1cc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)no1
",2.20922,0.8101318808399999,2.4006663464004063
"CCCCNC(=O)c1ccc(CNC(=O)c2occc2C)cc1
",3.04792,0.762828943484,1.9560737374708768
"O=C(NCCCC1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
",1.7358,0.7217616095039999,2.3872031592535663
"CCCN(Cc1ccccc1O)C(=O)Nc1nc(C(C)C)nn1C
",3.0882,0.841338737855,2.6222216151788302
"CCc1nnc(NC(=O)c2cc(-c3ccco3)cs2)s1
",3.6743,0.7765503189090001,2.501140729078441
"O=S(=O)(CCC1CC1)Oc1cccc(Br)c1
",2.9578,0.778155363281,2.296703370453228
"CCOC(=O)NCCC(=O)N1C[C@H](c2ccccc2)O[C@H](C)C1
",2.1112,0.905632909437,2.880766362348988
"CC1=C[C@H](C(=O)N/N=C/c2ccc(C(=O)[O-])cc2)N=N1
",0.2384,0.640841489876,3.863426558618489
"COc1ccc(C(=O)[C@H]2CCCN(C(=O)C3=CCCCC3)C2)cc1OC
",3.6255,0.735878674706,2.7313986726491315
"COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[NH+](C)Cc1ccccc1F
",0.9669,0.808695560367,3.7348549865915626
"CC1(C)CC(/N=C/C2C(=O)CC(c3ccccc3)CC2=O)CC(C)(C)[NH2+]1
",2.6722,0.666532168257,3.6797487202328907
"C[C@H](NC(=O)Nc1ccc2c(c1)OC(C)(C)O2)C(=O)NC(C)(C)C
",2.6186,0.7896551497259999,2.819725297986301
"CC(C)C[C@@H](C)[NH+](C)CC[C@@H]1CCC[C@@H]1O
",1.4868,0.714085089056,4.826796388328795
"O=C(CSc1ccccn1)Nc1ccc(I)cn1
",2.812,0.659234738492,2.2321642425599624
"CN(C(=O)/C=C/c1ccccc1)C1CC[NH+](Cc2ccncc2)CC1
",1.8007,0.8516876213779999,3.376741647135546
"COc1ccc(C[C@H]([NH3+])c2ccc(OC)cc2)cc1
",2.2295,0.8958580570389999,2.6618212452131065
"CC(=O)c1ccc(S(=O)(=O)N2CCC(Cn3cnc4cc(C)c(C)cc43)CC2)cc1
",3.95664,0.560417372179,2.3341861206502785
"O=c1[nH]n(-c2ccccc2)c2ccccc12
",2.3188,0.658155450701,1.9349062494890847
"C[C@@H](CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1ccc(F)c(F)c1
",2.777,0.817471157397,3.403748291294168
"CCc1nc(-c2ccncc2)nc(N2CC[C@@H]([NH3+])C2)c1C
",1.23002,0.931118958816,3.496347460582297
"Cc1[nH]c2ccccc2c1CC(=O)N(Cc1cccnc1)C[C@@H]1CCCO1
",3.62162,0.708918744015,2.7793787893299218
"CC(C)N(C(=O)c1csc(-c2ccco2)n1)C1CCOCC1
",3.4327,0.847839390693,2.618685994549395
"CSc1ccccc1C(=O)OCC(=O)N1CCCCCC1
",2.9679,0.627471023493,1.9132290050475549
"O=C1NCC[NH+](Cc2ccc(F)cc2Cl)[C@@H]1CC(=O)N1CCCCCC1
",1.1551,0.830963594862,4.0515387527553335
"CCc1nn(C)cc1CNC(=O)c1cccc(NC(=O)OC)c1
",2.0908,0.887944614233,2.2330065998969104
"COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1
",1.8003,0.806018007517,1.918237571093876
"Cn1ccs/c1=N\C(=O)Nc1ccccc1
",2.2194,0.808346679914,2.2935588432413088
"CS(=O)(=O)Nc1ccc(NC(=O)/C=C/c2ccco2)cc1Cl
",2.9564,0.811178191245,2.209648956177931
"CC(=O)N1CCc2c(sc3nc(N)c(C(=O)Nc4ccc(F)cc4)c(C(F)(F)F)c23)C1
",4.1933,0.548468991833,2.7059147443263782
"C[C@H](CCc1cccn1C)NC(=O)c1occc1Br
",3.1317,0.90578171376,3.1058324208299433
"OCCCCC[NH+]1CCN(c2ccccc2)CC1
",0.5541,0.7349187517129999,3.383091768517314
"COC(=O)CNC(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-0.8426,0.5358122933739999,3.3390304441422742
"C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)c3ccc(-c4ccccc4)[nH]c3=O)cc2)C1
",3.0327,0.556594614145,3.8049690984291815
"CCC[C@@H](C(=O)OC)[NH+]1CCN(C)CC1
",-0.8416,0.650168416079,4.5549941634568585
"COc1cccc(OC[C@H]2CCCN(C(=O)Cn3cc(Cl)cn3)C2)c1
",2.8627,0.7855566722849999,2.678921614788308
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@@H]2CCC[C@H]([S@@](=O)CC)C2)C1
",2.0509,0.766864438161,3.74930516361027
"CC(C)(CO)CCCNC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.456,0.783818474664,2.186237855654772
"COc1ccc2cc(CN3C[C@@H](C)O[C@@H](C(N)=O)C3)ccc2c1
",1.923,0.94178816239,2.9866809185620053
"Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)c1
",4.82442,0.469892760822,2.06084804240966
"Cc1cnc2ccc3c(nc(N=[N+]=[N-])n3C)c2n1
",2.7667200000000003,0.3688624851,3.1861602223720045
"CCOc1ccc(-n2c(-c3ccccc3)cnc2S[C@H]2CCOC2=O)cc1
",4.3456,0.5704507975750001,2.821751525454556
"COc1ccccc1[C@H](C)NC(=O)[C@@H](C)[NH+]1CC[C@H](Nc2ccccc2)C1
",2.0302,0.704341804233,4.060567746063518
"CC(C)(C)c1csc(C[C@]2(O)CCC[C@@H]2S(C)(=O)=O)n1
",2.3113,0.930150365881,3.8589876052645256
"O[C@H](CN1CCOCC1)Cn1cnc2ccccc21
",0.7294,0.8963551057770001,2.590228662795525
"O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccccc1F
",3.5411,0.544561407639,1.980856320473535
"COC(=O)CN(CC#N)C(=O)c1cccc(CN2CC[NH+](C)CC2)c1
",-0.8443200000000001,0.562449799673,3.3697907966162037
"O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(Oc2ccccc2)cc1
",4.4804,0.482074969899,1.950632934371628
"COc1ccc([C@H]2[C@@H](C(=O)OCc3nccn3C)CCC(=O)N2C)cc1
",2.0816,0.7694887398370001,3.153564925397946
"C[C@@]1(CNc2ncccc2C#N)CCCO1
",1.93428,0.844970541385,3.2945629175051483
"Cc1cccc(NC(=O)N2CC[C@H](C[NH+]3CCCC3)C2)c1C(=O)N1CCCC1
",1.76352,0.836042937884,3.7528883933597994
"Nc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-]
",2.8151,0.344474931688,2.1511103248983368
"COc1cccc(C(=O)N[C@H]2CC[NH2+]C[C@@H]2C)c1
",0.3968,0.832028484557,3.7184710999476462
"[NH3+]C1CCN(Cc2c(Cl)cccc2Cl)CC1
",2.1997,0.8703860983700001,2.76536078304064
"CC(C)CC(=O)Nc1cccc(CNC(=O)N[C@@H]2C[C@H]2C)c1
",2.8788,0.7500875435459999,2.7221812483370584
"COc1ccc(CNc2nc[nH+]c3nc(N)ccc23)c(OC2CCCC2)c1
",2.9682,0.6894036647439999,3.227940372743573
"COc1ccc2sc(N(CC[NH+](C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1
",1.0786,0.564672864038,3.01265914126818
"CCc1nnc2n1CC[NH+](CCCc1nnnn1-c1ccccc1)C2
",-0.1525,0.697065419249,3.9932439120856063
"Cc1ccccc1OCC(=O)N1CCC[C@@H]1C(N)=O
",0.8501200000000001,0.887667021859,2.3048977328763858
"CCOC(=O)C1CCC(Nc2ccc(C)c(NC(C)=O)c2)CC1
",3.48722,0.797539662816,2.027215974896912
"Cn1cc(CCNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cn1
",0.9936,0.835867510082,2.8319806712894686
"C[NH+]1CC[C@@H](Nc2cccc(F)c2C(N)=S)C1
",0.1588,0.690548910225,4.4532066497502685
"CCCc1ccc([C@]2(C)O[C@@]2(CC)C(=O)OCC)cc1
",3.5964,0.57369574571,3.3039631271011807
"Cc1n[nH]cc1C[NH2+][C@@H]1CCCOc2ccc(F)cc21
",1.83452,0.904455480403,4.19666051087313
"CNC(=O)c1cccc(NC(=O)[C@H](C)S[C@@H](C)C(C)C)c1
",3.1509,0.836835906498,2.984902445648405
"COc1ccc(C(=O)N2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1OC
",1.2331,0.903375047692,4.845209884550278
"Fc1ccc(OC[C@H]2CCCO2)c(NCc2noc(-c3ccoc3)n2)c1
",3.6386,0.6714101651909999,3.0667823106327683
"CC(=O)c1cc(C)cc([N+](=O)[O-])c1[O-]
",1.17942,0.406669462489,2.8508536626152146
"CCc1nn(C)cc1NC(=O)c1c(C)oc(C)c1Br
",3.2071400000000003,0.927879778799,2.7806036946557384
"Cc1ncc([C@@H](C)NCc2ccc(Cl)cc2Cl)s1
",4.60912,0.852323895366,2.7523698815266577
"COc1ccc(C(=O)[C@H]2CCC[NH+](C3CSCCSC3)C2)c(C)c1
",2.32982,0.8299143459649999,4.4479465145383115
"CC(C)(O)CN1CCN(CCO)CC1
",-0.6328,0.663966835978,2.1662745128176444
"CC(=O)Nc1cc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)c(F)cc1F
",2.5857,0.770894278406,2.3935917604468795
"O=C(Nc1cncc2ccccc12)N(Cc1ccccc1)C1CC1
",4.4313,0.74013859338,2.053253902891118
"CCn1c([C@@H]2CCC[NH+]2Cc2occc2C)nc2ccccc21
",2.8776200000000003,0.7977999303450001,4.304578157809555
"C[C@H](C[NH3+])[C@@H](O)c1ccc2ccccc2n1
",1.1462,0.820030070281,3.6074086741909412
"C[C@@H]1CCCC[NH+]1Cc1c([O-])ccc2c1O/C(=C\c1cc3ccccc3o1)C2=O
",3.0799,0.6909010176189999,4.5967185269572415
"O=C(NCc1n[nH]c(=O)[nH]1)c1cccnc1OCC(F)F
",0.0669,0.717393744571,2.870662655634256
"COc1ccc(N[C@H](c2ccccc2)c2ccncc2)cc1
",4.2917,0.729496340439,2.2288039428990154
"C[C@H](C[NH2+]C1CC1)[C@@H](C)n1cccn1
",0.8059999999999999,0.751144085854,4.791547885126463
"CC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1c1nc(C(C)(C)C)cs1
",3.0188,0.912093608134,3.2217188303772373
"COc1ccccc1-c1ccc(CN2CC[C@H](CN3CCOCC3)C2)cc1
",3.5163,0.7631075759579999,2.428222494295841
"CCOC(=O)CCn1nccc1C
",1.1447200000000002,0.664183942346,2.1145359038549785
"O[C@]12CCCC[C@@H]1[C@@H](Cc1ccc(OCc3ccccc3)cc1)[NH2+]CC2
",3.0651,0.858433576805,3.795356310623057
"CCN(CC(C)(C)C[NH3+])C(=O)c1cnoc1C
",0.71322,0.8377375198010001,3.4438081203020956
"CCc1nc(C[NH2+]CC2(N3CCOCC3)CCCCC2)cs1
",1.804,0.87365140051,3.5085134163583547
"CC[C@H](C)S(=O)(=O)CCCOc1cccc(N)c1
",2.251,0.611141117721,2.709919438826501
"O=C1C(=O)N(C/C=C/CCl)c2c(F)cccc21
",2.15,0.4718936259480001,2.6843457962431745
"COc1cccc([C@@H]2CN(Cc3c(Cl)nc4ccccn34)CCO2)c1
",3.5698,0.697833789217,2.8838126843352008
"O=C(c1cccc2ccccc12)N1CCOc2ccc(F)cc21
",4.0181,0.655138600516,1.9918256512746364
"C#CCN(C(=O)N[C@@H](CC(C)C)C[NH+](C)C)[C@H]1CCS(=O)(=O)C1
",-0.6225,0.630319476224,4.494836541803833
"CCC(CC)NC/C(Cl)=C/Cl
",3.0836,0.7032132175139999,3.2368560392150023
"CN(C)C(=O)C[NH+]1CCC(NC(=O)/C=C/SCc2ccco2)CC1
",0.2782,0.708312685472,4.008379636569203
"Cc1csc(SCC(=O)Nc2cccc(Cl)c2N2CCCCC2)n1
",4.82602,0.720493568358,2.2387692588395183
"Cn1cc(C[NH+]2CCC[C@@H](C(=O)c3cccnc3)C2)c(-c2cccc(Cl)c2)n1
",2.8133,0.67129641907,4.0555207349582645
"CC[C@@H]([NH2+][C@@H]1CC(=O)N(C2CC2)C1)c1ccc(Cl)s1
",2.1793,0.891631096154,4.39865660245421
"C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)CCCOc1ccc(F)cc1
",2.0971,0.818568867577,2.798603817970289
"CC1(C)CN(CCCc2ccccc2)CC[S@]1=O
",2.4621,0.832828226594,3.1206008498524493
"CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)NCCCN3CCOCC3)c2C1
",2.5838,0.675928496372,2.6618589114030837
"CC(C)(C)[C@H]([NH3+])c1noc(-c2c(F)cc(Br)cc2F)n1
",3.1064,0.8962729951739999,3.7072563118840915
"CC(C)(C[NH3+])NC(=O)c1c(F)cc(Br)cc1F
",1.4776,0.881511666652,3.105619379043353
"CCc1[nH]nc(C(=O)NCCn2cc[nH+]c2C)c1C
",0.63454,0.844204758532,3.6938683920005695
"Cc1ccc(C[NH+]2CCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)CC2)c(C)c1
",1.47584,0.816562400487,4.9033379660093726
"C[C@@H](C(=O)Nc1ccccc1OC(F)F)N1CCO[C@H](c2ccccc2F)C1
",3.8276,0.784133611693,2.9876879966698286
"CC[C@@H](C1=NN2C(=N)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)N=C2S1)c1ccccc1
",5.51197,0.5737753730740001,3.3978463344267817
"C[C@@H]1CCCC[C@@H]1OCC(=O)N(C)Cc1cccc(O)c1
",2.9459,0.8987735747299999,2.9123737019344915
"O=C(NCCCC[NH+]1CCCC1)C(=O)Nc1ccccc1
",0.2002,0.530554728102,3.2508375674687398
"Cc1ccc(OCC(=O)N2CCOCC2)nc1
",0.62762,0.786210533396,2.0463877749331782
"NC(=O)c1cccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)c1
",2.4578,0.939289951662,3.116344025290469
"Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(C)o3)C2=O)c1
",2.87126,0.6750516505069999,2.379842594199808
"Cc1ccccc1Cn1c(C(=O)Nc2cnn(C(C)C)c2)cc2occc21
",4.62072,0.538318663525,2.5225569308689906
"C[NH+]1CCC(n2nccc2N)CC1
",-0.6851,0.628877221622,4.536208564977642
"COc1ccc([C@H](O)[C@@H](C)NC(=O)Nc2ccc(OC(F)F)cc2)cc1
",3.5402,0.6837669792309999,2.7682012267678093
"O=C(CNC(=O)C(=O)Nc1ccc(F)c(F)c1)NC1CC1
",0.2981,0.714755493625,1.962223377517191
"COCC[C@@H](C)C(=O)Nc1ccc(-n2ccnc2)c(F)c1
",2.6225,0.887023006658,2.718849429291554
"N#Cc1ccc(OC[C@H](O)C[NH+]2CCC(CC(=O)N3CCCC3)CC2)cc1
",0.60538,0.748762292619,3.7679201570177345
"COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1OC
",1.89,0.632302944873,3.462866190967379
"CCN(Cc1cnn(C)c1)C(=O)CCCc1ccc(C)s1
",3.16142,0.776812666462,2.416433711696836
"Cc1cc(C)c(NC(=O)NCc2ccnc(OC(C)(C)C)c2)c(Cl)n1
",4.24584,0.764987127468,2.5462349465838816
"Cc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@]34C(=O)N(C)c3ccccc34)sc2c1
",4.73062,0.319612037061,3.6537180024332416
"CC1([N+](=O)[O-])COP(=O)([O-])OC1
",-0.463,0.331360581731,4.694950990688235
"CCn1c(=O)n(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c2ccccc21
",2.1687,0.7294824490090001,2.426904963917023
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N2CCN(C(=O)N(C)C)CC2)C1
",1.075,0.8312691931209999,3.6717151696049584
"CNC(=O)[C@H](C)CN(C)C(=O)[C@H](OC1CCCC1)c1ccccc1
",2.5274,0.833264415581,3.17462434611621
"C[NH2+]Cc1cccc2ccn(Cc3nc(C)c(C)s3)c12
",2.45614,0.784886139691,3.3329546617881984
"COc1cccc(N2CCN(c3ncc(S(=O)(=O)c4cc(Cl)ccc4OC)c(N)n3)CC2)c1
",2.8888,0.553657974906,2.4523904250507247
"CCCC(=O)N1CCC[C@H](C(=O)NNc2c(C)cc(C)cc2C)C1
",3.09366,0.80502828057,2.7235037070772083
"Cc1csc([C@@H]2CCCN(C(=O)C[C@@H]3CCc4ccccc43)C2)n1
",4.27762,0.80132891868,3.1027446511842762
"COCC(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1
",3.057,0.910789520521,1.9598157953914368
"C[C@@H]1Cc2ccccc2N1C(=O)C[C@H](O)c1ccc(Cl)cc1
",3.7413,0.909963345143,2.8013321912650984
"COCCNS(=O)(=O)Cc1ccc(C(=O)[O-])cc1
",-0.8841,0.681243337202,2.5100976865884608
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C(=O)Nc2c(C)ccn(C)c2=O)C1
",2.34524,0.829345161203,3.4380123561068263
"CC[C@H](C)[C@H](O)c1nccc2ccccc12
",3.3143,0.836542348609,2.9483748280370943
"O=[N+]([O-])c1ccc(CN2CCC[C@@H]2[C@@H]2CCC[NH2+]2)cc1F
",1.4241,0.6815911468629999,4.0797222808132405
"CCc1nn(-c2cccc(F)c2)c(CC)c1CC(=O)OC
",2.8517,0.789545801077,2.3837147079653267
"Cc1cc(N2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)nc(C(C)C)n1
",2.41812,0.643510487142,2.7204189578942235
"CN(C)c1ccc(CCCNC(=O)c2cccc(Br)c2)cc1
",3.8777,0.7667797589059999,1.7759906028443255
"O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1=NN(c2ccccc2)C(=O)CC1
",2.5926,0.792260227219,2.2511586481228067
"CC(=O)Nc1cccc(NC(=O)[C@@H](C)SCc2cccc3ccccc23)c1
",5.0586,0.60468032078,2.398982878911226
"CC(C)(C)c1n[nH]cc1CNC[C@H](O)c1cccc(F)c1
",2.6695,0.790357598513,3.194503455277257
"CCCCc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1
",4.5202,0.792098645468,1.9320205375053752
"CCOc1ccccc1[C@H]1C[NH2+][C@H](C(C)C)CO1
",1.7446,0.889902645168,4.051115443839048
"C[C@@H](O)CNc1ccc(-c2nc(CCc3ccccc3)no2)cn1
",2.7095,0.691805666372,2.7093558749093773
"C[C@H](CC[NH3+])N(C)C(=O)N[C@H]1CCOC1
",-0.5628,0.688018697226,4.127774180685926
"[NH3+]C[C@@]1(CCSc2ccccc2)CCCc2ccccc21
",3.685,0.8148317789149999,3.2667494208800636
"CN(C[C@H]1CCCN(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)C1)C(=O)OC(C)(C)C
",1.3405,0.778425117164,4.219776571537645
"O=C(/C=C/c1ncc(-c2ccccc2)s1)c1cccc(O)c1
",4.4118,0.5489395142369999,2.3076175879559884
"COc1ccccc1NC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
",3.6266,0.506645469432,1.9946587597821728
"CC1(C)S[C@H](c2ccc(-c3ccccc3)o2)[NH2+][C@H]1C(=O)[O-]
",1.1525,0.935013065188,4.291910598935797
"COC(=O)[C@@H](NC(=O)COC1CCCCC1)c1ccc(C)cc1
",2.67462,0.815567669117,2.5415200036565064
"C[C@H](NC(=O)Cc1cc(-c2ccc3c(c2)C[C@@H](C)O3)on1)c1ccccc1
",4.0849,0.714950927663,2.9734405985504537
"COC(=O)[C@@H](CC(C)C)NC(=O)c1cn(C2C[NH2+]C2)nn1
",-1.2863,0.671715123379,3.7338268532948486
"CCc1ccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)o1
",2.5626,0.83807235699,2.1524893092674624
"C=C[C@@H](C)CC[C@H](O)C(C)(C)O
",1.7205,0.6246590311379999,3.713197144865832
"C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(C(=O)Cc2ccc(F)cc2F)CC1
",1.1072,0.8566288724050001,3.946839530245153
"Cc1ccc(C(C)C)cc1OC(=O)C1CCN(C(=O)c2cccs2)CC1
",4.63772,0.555305958469,2.197873957324568
"O=C(c1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1)N1CCCCC1
",2.9388,0.797470359662,2.3519956215857385
"CC(C)[NH+](CC(=O)Nc1ccc(F)cc1F)C[C@@H]1CCCCO1
",1.7657,0.842306804277,3.8592278564318274
"O=C(Cc1ccccc1)OCc1cc(=O)n2ccsc2n1
",2.0419,0.6950795972499999,2.150270354353985
"Cc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)on1
",1.98392,0.860465131826,2.2663101273752435
"CCCOc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1
",2.7914,0.811813171806,2.438250926248504
"CCCNC(=O)CNC(=O)N[C@H](CC)c1ccc(C)c(F)c1
",2.41062,0.723785961238,2.5204018127215004
"O=C(Nc1ccc2c(c1)COC2)[C@H](Oc1ccccc1)c1ccccc1
",4.4756,0.70957540677,2.5084856073360657
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",0.9251,0.805265324385,4.4042774774562234
"COc1ccc(-n2cc(C(=O)N(C)Cc3ccco3)c3ccccc3c2=O)cc1
",3.8645,0.504042394701,2.2003118167946263
"Cc1sc(NC(=O)C[S@](=O)Cc2ccccc2Cl)c(C)c1C
",4.21416,0.837854625584,3.0169410434907302
"CSCC(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
",1.7568,0.817302868156,2.599911174003104
"O=S(=O)(Cc1ccncc1)NC[C@H]1CCCC[NH2+]1
",-0.3831,0.793634523301,3.9649214554911554
"CCCC(=O)c1ccn(CCN2CCOCC2)c1
",1.8031,0.727160803775,2.403571639009666
"Cc1c(C(=O)NCc2ccc(COCc3ccccc3)cc2)nc2cc(Cl)ccn12
",4.94292,0.441507109213,2.274013555284609
"CCN(C(=O)CCc1ccsc1)c1ccccc1
",3.7338,0.7778727354549999,2.0129902780629205
"CS(=O)(=O)N[C@H]1CCC[NH+](C[C@H](O)c2cccc(Cl)c2)C1
",-0.0301,0.729260024465,4.447686367045423
"CC[C@H](NC(=O)NC[C@H](O)C1CCOCC1)c1cc(F)ccc1F
",2.5026,0.742963068905,3.2182913954847523
"C[C@]1(CNC(=O)CCCn2ccnn2)CCCC[C@H]1O
",1.1157,0.828571659797,3.554194617715829
"CCCCCN(C)C(=O)[C@@](C)(N)C(F)(F)F
",1.9147,0.7505526199429999,3.137882700113844
"O=C(N[C@H]1CCc2c(O)cccc21)c1cccc(OCc2cccnc2)c1
",3.7835,0.704517755008,2.588277328765169
"CN(Cc1ccc(N(C)C)[nH+]c1)Cc1nnc(-c2ccco2)o1
",1.8417,0.6957172333570001,3.4556992135332747
"CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H](C[NH3+])O2)cc1
",-0.1819,0.8311637910230001,3.445926483744536
"CC(=O)N1CCc2nc([C@H]3CCCC[NH+]3CCOc3cccc(C)c3)ncc2C1
",1.87852,0.8451856006720001,4.171506439045155
"Cc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
",4.15952,0.316426340294,2.0495378293524578
"C[NH+](CCC1C[C@@H]2CC[C@H](C1)[NH2+]2)Cc1ccccc1Br
",1.3583,0.8172408907350001,6.2703596607152186
"Cc1ccc(F)cc1NC[C@H]1Cc2ccccc2S1
",4.26302,0.85987768332,2.8138253011571632
"C[C@@H](Cc1cccs1)C(=O)N(C)[C@@H](C)Cc1cccs1
",4.0778,0.758132363346,3.2642023678604204
"CCC(CC)[C@H]([NH2+]C)C1(c2ccccc2)CC1
",2.7162,0.772777514303,3.694428899895758
"CCOc1ccccc1C[NH+](C)CC(=O)N1CCO[C@H]2CCCC[C@@H]21
",1.27,0.8525802646100001,4.056886224169206
"CCc1ccc(NC(=O)C[NH+]2CCC[C@H]2C)cc1
",1.2547,0.834511318297,3.9756620501738897
"CN(Cc1nnc(C2CC2)n1C)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",-0.1005,0.8202485811229999,4.2799560157724885
"CCCc1cc(NCC)nc(-c2cc(F)cc(Br)c2)n1
",4.4295,0.838766188459,2.4118259602266026
"Cn1c(=O)c2c(SCC(=O)Nc3sccc3C(N)=O)nc(C(C)(C)C)nc2n(C)c1=O
",1.2159,0.433827577349,2.7711305803401185
"NC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1
",3.445,0.519372831109,3.892401302013511
"O=C(/C=C/c1ccco1)N1/C(=N/c2ccccc2)SCc2ccccc21
",5.2605,0.577016969771,2.6994418770760475
"CCC[C@H]1C[C@]1(O)c1cscn1
",2.1507,0.781257530719,4.281033886947279
"COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21
",1.68738,0.776648746104,4.180521072933589
"COc1ccc(F)cc1C(=O)Nc1ccc(C(N)=O)cc1F
",2.3246,0.910473563964,1.7841164341098334
"COc1ccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c2ccccc12
",2.6558,0.878332023811,3.2795584837464933
"CC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@@H]1n1cccn1
",1.7036,0.927735008949,4.0356510605470435
"COc1ccc(Cl)cc1NC(=O)c1c(-n2cnnn2)sc2c1CCC2
",3.1268,0.74715280944,2.4755320054074126
"CCCc1cc(NC(=O)COc2ccc(C(F)(F)F)cc2)n(C)n1
",3.4089,0.858331172215,2.2108691676263827
"C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+]1CC[C@](O)(C(F)(F)F)C1
",-0.2348,0.5405186219520001,4.560501721906761
"Cn1cccc1C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1
",1.082,0.925996185895,2.0166042972026883
"CC(=O)c1c(C)[nH]c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1C
",1.14114,0.8285186810870001,3.1972661319109683
"COCCNc1oc2c(c1-c1ccc(OC)cc1)c(=O)oc1ccc(C)cc12
",4.5815199999999985,0.373160068948,2.520214275431893
"CN(C(=O)C[NH+]1CCNC(=O)CC1)C(c1ccccc1)c1ccccc1
",0.6392,0.844939931195,3.701648868075328
"C[C@@H]1CCCN(C(=O)O[C@H]2CC[C@H]([NH3+])C2)C1
",1.0179,0.7369038220280001,4.001659232571665
"COc1ccc2c(c1)CCC[C@@H]2CC(=O)N1CCN([C@H](C#N)C(C)C)CC1
",3.19758,0.787850294744,3.2571225979275944
"Cn1cnn(-c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)c1=O
",3.1804,0.571871342671,2.636808566386737
"O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])[C@@H]1CCC[NH2+]1
",-1.4728,0.638166293698,4.8493021108170575
"O=C(Cn1sc2ccccc2c1=O)/N=c1/[nH]c2ccccc2s1
",2.7333,0.6059846436590001,2.9678637683814117
"OCCCn1c(SCc2ccccc2Cl)nnc1-c1cccnc1
",3.6682,0.633620742227,2.1685409358581498
"C#CCN(CC(=O)[O-])[C@@H](C)c1ccc(C#N)cc1
",0.30438000000000004,0.7116308597609999,3.5758070369426718
"COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
",1.9288,0.475736126075,2.8169079913738666
"Cc1ccc(Br)cc1[C@H]([NH3+])c1ccc(Br)o1
",3.44432,0.870634664188,3.5109109868271315
"Cc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O
",3.6076,0.7012715445730001,2.383492951002124
"Cc1nc(CC(C)C)sc1C(=O)N(CCC(N)=O)c1ccccc1
",3.1722200000000003,0.825217193927,2.3716523844095985
"COc1cccc(NC(=O)C(=O)NCC[C@@H](O)c2cccs2)c1
",1.9351,0.7086541977740001,2.571387222591417
"O=C1N[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)Nc2ccccc21
",1.8661,0.837703398734,2.663591618814209
"C[C@@H]1C[NH+]([C@@H](C)C[C@@H](C)O)C[C@H]1C
",0.3165,0.6665955694210001,5.563662923433359
"COc1cc(CN(C)C(=O)c2ccncc2Cl)c(SC)cc1OC
",3.7463,0.70755057933,2.385741894899109
"O=C(NC1CCC([NH+]2CCCCC2)CC1)N[C@@H](CO)c1ccccc1
",1.3992,0.6579634267769999,3.8455020415533236
"COc1ccc(C(=O)OCCCc2nc3ccccc3s2)cn1
",3.4895,0.50051173371,2.1329613573595982
"C#CCOc1ccc(NC(=O)NCc2cc(F)cc(OC)c2)cc1
",3.168,0.789566474124,2.080292532496806
"Cc1ccc(NC(=O)C(=O)N[C@@H](C)c2cc(C)sc2C)c(F)c1
",3.62836,0.820488465429,2.6684855237939367
"COc1ccccc1NC(=S)N/C(=N\c1nc(C)cc(C)n1)N1CCc2ccccc2C1
",4.1344400000000014,0.342265187399,2.679430973165168
"CCn1cc(Cn2cc(-c3c(C)sc4ccccc34)nn2)cn1
",3.73292,0.558295376084,2.6202901748108034
"Cn1c(=O)[nH]c2cc(C(=O)N[C@H]3CCCc4ccc(F)cc43)ccc21
",2.8131,0.7489159160690001,2.7716281965867915
"C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cccc3ccccc23)C1=O
",2.7827,0.5305958571530001,2.83972935829946
"C[C@@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1
",4.0038,0.5021783925559999,3.2418708713691062
"Cc1ccc([C@@H]([C@H](O)c2ccccc2)n2nnc3ccccc32)s1
",4.124219999999998,0.586883524898,3.0668277281073535
"CCN1CC[NH+](Cc2ccncc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O
",2.2495,0.6909196022159999,3.9623602805318496
"O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccccc1)CCO
",2.5109,0.349358389857,2.429920141918787
"Clc1ccc(S[C@H]2CCCc3ccccc32)nn1
",4.2997,0.784096565256,2.9255649410331888
"CC(C)Sc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C
",5.0352,0.426072208626,3.2486794617358674
"COc1ccc(C(=O)N2CCC(OC)CC2)cn1
",1.3412,0.8209759499889999,2.0396362404715536
"Cn1nc(-c2ccncc2)cc1NC(=O)c1cc(C(C)(C)C)nn1C
",2.7654,0.79192015631,2.51874956393584
"Cc1cc2c(c(=O)n1C1CC1)[C@H](c1cccnc1)C(C#N)=C(N)O2
",2.1048,0.917905470796,3.198040582142444
"CCOc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1
",4.67298,0.8255257618170001,2.0920070054074116
"CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@H]2CCCN2C1
",2.4672,0.589098076384,3.058270384150071
"O=C(Cc1cccc(F)c1)N1CCCN(C(=O)c2c[nH]c3nc(-c4ccccc4)ccc23)CC1
",4.2862,0.477831092878,2.3451503231922484
"COc1ccccc1[C@H]1[C@@H](C(N)=O)C(C)=Nc2nc(-c3cccs3)nn21
",2.8121,0.761852266868,3.3980152600318423
"COCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
",1.1883,0.62377639911,1.809588320970992
"COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccc(OCC#N)c1
",2.68698,0.6088575284459999,2.0673562911216976
"C[NH2+]Cc1cc([N+](=O)[O-])ccc1OC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.103,0.6469694442189999,4.7563214995750345
"C[C@H]1CS(=O)(=O)N(c2cc(C(=O)NCc3cccnc3)ccc2Cl)C1=O
",1.9775,0.86078503843,2.8595094834599437
"CC(=O)Nc1cccc(/N=C2\NC[C@H](C)S2)c1
",2.3574,0.8464201801989999,3.4769061912214525
"CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)=N1
",5.956,0.630822910774,2.5097327310687914
"CC(C)(C)CC(=O)NCc1cccnc1-c1ccccc1
",3.801,0.898245562129,1.9776983792326897
"C[S@@](=O)c1ccc(CNc2cc(C#N)c3cc(Cl)ccc3n2)cc1
",4.109380000000002,0.735584563927,2.9335137029636766
"C[C@@H]1CN(C(=O)NCC(C)(C)[NH+](C)C)C[C@H](c2ccccc2)O1
",1.0811,0.8836476890639999,3.880938433354904
"CCn1cc([C@@H]2C[C@H](C(=O)NCc3ccco3)N(C)S(=O)(=O)N2)c(C)n1
",0.7004199999999999,0.8061674605529999,3.7739493036908858
"Cc1ccn(CCC(=O)N2CCN(c3ncccn3)CC2)n1
",0.72042,0.8464743657420001,2.29276326103291
"Cn1cccc1/C=C1\SC(=O)N(Cc2ccccc2C#N)C1=O
",3.13328,0.803136080583,2.475287465281527
"CCS[C@@H]1CCCC[NH+](Cc2cccc3cn[nH]c23)C1
",2.2534,0.907318592116,4.614402852121922
"COc1ccc(NC(=O)Cc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc1
",4.20294,0.535962677357,2.0935596388520867
"C[C@H]([NH2+]CCCN1C(=O)COc2ccccc21)c1cc2ccccc2o1
",2.8729,0.689536229292,3.472414544188688
"CC[NH+](CCNCc1nc2ccccc2n1C)C(C)C
",0.9761,0.749325903858,3.704556778398708
"C[C@@H](C(=O)NCc1cccs1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21
",4.1449,0.595880015515,2.8443549211888532
"COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2F)cc1
",3.4992,0.826174178137,2.456399250339917
"CCc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
",3.6616,0.887439583124,1.956025107132328
"O=C([C@@H]1CC1(Cl)Cl)N1CCc2c(F)ccc(F)c2C1
",3.0433,0.7221209997720001,3.193974638878265
"CCN(CC(F)(F)F)C(=O)c1cnc2ccccn2c1=O
",1.7189,0.8736260159810001,2.45303309411638
"C=C(C)C[C@@H]([NH2+]CC)[C@@H]1CN2CCC[C@@H]2CO1
",0.7677,0.729999254191,4.850956377525428
"CC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(N)=O)C1
",2.143,0.880324070519,2.1693288281498866
"CN(C)c1ncccc1C[NH2+]Cc1cccn1-c1nccs1
",1.6584,0.758928834703,3.4908514821867573
"CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C\Nc1ccccc1[N+](=O)[O-]
",2.27848,0.358916780463,3.1043378345169335
"COc1ccc(N(C)C(=O)C[C@@H](O)c2ccccc2)cc1F
",2.9208,0.915676729528,2.5268582061641247
"CSc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])C(C)(C)S2)cc1
",0.6144,0.841478831139,4.647495719026047
"CC1(CNC(=O)C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)CCCC1
",3.98558,0.744090174383,2.3430042754318947
"Cc1cccc(=O)n1CCCCNC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",2.04962,0.77734697117,3.73031693845492
"COc1ccc(-c2nc3n(c2C(=O)Nc2cc(OC)ccc2OC)CCS3(=O)=O)cc1
",2.6155,0.621861661439,2.5620066213742803
"COc1ccccc1NC(=O)[C@@H](C)n1nnc2sc3c(c2c1=O)CC[C@H](C)C3
",3.1861,0.7187710452330001,3.1236046471080003
"CC[C@@H]1CCCC[C@H]1[C@H](O)[C@@H]1C[NH+]2CCN1CC2
",0.1464,0.768579195545,6.00553793853055
"Cc1c[nH+]c(NCc2ccc(C#N)cc2)nc1NCc1ccc(C#N)cc1
",3.17168,0.697376389336,3.098843121601335
"CS(=O)(=O)[C@H]1CCC[C@H](n2c(=O)[nH]c3ccccc3c2=O)C1
",1.2181,0.910884341427,3.1570481209726204
"N#Cc1cnc(Cl)cc1I
",2.21128,0.533459089175,2.932100135906284
"CC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(N(C)C)cc1
",3.1851,0.898473946074,2.6646082055637965
"Cc1ccccc1[C@H]1C=NN=C1C1CC[NH+](C[C@H]2CC=CCC2)CC1
",3.17022,0.806994935599,4.884808108615925
"COc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1
",3.9276,0.5884930251030001,2.657266646286736
"Cc1cc(NC(=O)C[NH+]2CC[C@@H](N(C)Cc3nnc(C)n3C)C2)no1
",-0.85236,0.73965148813,4.488197808645626
"Cc1nc(-c2cccc(C(=O)NCCNC(=O)C3CC3)c2)n[nH]1
",1.0361200000000002,0.703200244375,2.1420914889501645
"Cc1cc(CNS(=O)(=O)c2ccc(C(=O)[O-])cc2F)no1
",-0.03588,0.853250505905,2.7431027297439106
"COc1cccc(NC(=O)N2CCN(Cc3noc(-c4cc(OC)cc(OC)c4)n3)CC2)c1
",3.1121,0.574796074003,2.3127314097705884
"CCc1c(C)sc(NC(=S)N2CC[NH+]3CCC[C@H]3C2)c1C(=O)OC
",1.46522,0.631101608653,4.5571979396868185
"CC[C@@H]1CN(C(=O)c2ccc(-c3cccc4c3OCC4)nc2)CCN1C(C)C
",3.6283,0.792783039671,3.055411384812791
"Cc1nn(CC(=O)N[C@H]2C[C@@H]2c2cccc(F)c2)c(C)c1[N+](=O)[O-]
",2.2195400000000003,0.673095640307,3.113183212622838
"C=CCO[C@@H](C)C(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",0.1031,0.760766776547,5.273714692683769
"Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccc(O)cc45)C(=O)[O-])c(C)c3cc12
",2.3628400000000003,0.320874264142,3.514601749093302
"CC(C)c1ccc(C2(C(=O)NC[C@H](C)C[C@H](C)O)CCCC2)cc1
",4.145,0.7582016400920001,3.164277618217243
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4)nc3)c2)C1
",3.2784,0.709236830247,2.9827436656679627
"C[C@@H](c1cccc(O)c1)N(C)C(=O)Nc1cccc(OC(F)F)c1
",4.2185,0.825033170866,2.625955455328958
"C[NH2+]C[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
",2.2901,0.822913127616,4.029633092227056
"Cc1cccc(CN(C)[C@@H](c2ccccc2)[C@@H](C)[NH3+])n1
",2.19352,0.907556528747,3.357206488739542
"O=S(=O)(NCc1nnc2n1CCN(Cc1c(F)cccc1Cl)CC2)c1ccccc1
",2.6074,0.623563882493,2.3836663404304983
"CC(=O)Nc1ccc(F)c(C(=O)O[C@H](C)c2ccccc2N(C)C)c1
",3.7681,0.814284746769,2.6396178817566347
"CSc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3cccc([N+](=O)[O-])c3)nc12
",4.7522,0.305133038886,2.9670916254340973
"CCc1noc([C@@H](C[NH3+])CC(C)C)n1
",1.0036,0.778080312164,3.8645067335345717
"Cc1nc(S(=O)(=O)N2CC[C@H]3CCCC[C@@H]32)sc1Br
",3.16722,0.7975738490090001,3.662673438448405
"Fc1ccc(-c2ccc(CNC[C@H]3CC[NH+](C4CC4)C3)s2)cc1
",2.7110000000000003,0.828109541699,4.115385964927809
"C[C@@H]1CCC[C@@H]1NC(=O)C1(c2ccc(F)cc2F)CCOCC1
",3.3178,0.910064345103,3.2014283741833065
"CC(=O)NCCNC(=O)c1cc(C)n(C)n1
",-0.40558,0.7083579826549999,2.1678321962785656
"Cc1ccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)s1
",4.5895199999999985,0.532121985954,2.012174738008799
"COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(C)(C)N2CCOCC2)c1
",3.5276,0.580330878114,2.455181307263913
"O=C(Nc1ccc(OC(F)F)cc1OC(F)F)NC1CCCC1
",3.9535,0.746953575624,2.2486159748969095
"Cc1ccccc1CN(c1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O
",2.87002,0.766796167586,2.5888695250270057
"CC(=O)O/N=c1\oc2cc3c(cc2c2c1CCC2)CCC(C)(C)O3
",3.4039,0.5828641716849999,3.1015563334017817
"Cc1cc(Cl)c(N)cc1S(=O)(=O)N(C)CCc1cccs1
",3.15532,0.8355294058120001,2.4098768188127355
"CCOC(=O)[C@H]1C=CNC(=O)[C@@H]1O
",-0.8299,0.576258394358,3.9583003884118746
"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ccc3c(c2)OCCCO3)CC1
",2.34478,0.615358135554,2.466981307613328
"O=C1Nc2cc(I)c(F)cc2N[C@H]1C1CC1
",2.5729,0.774661992113,3.3148588889250337
"CCC(CC)N(C)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.882,0.764266785266,4.4504862017576015
"CCn1c([C@H]2CCC[NH+]2Cc2ccon2)nc2ccccc21
",1.9642,0.805079952986,4.384791366680254
"O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CC(=O)N1CCCc2cc(OC(F)(F)F)ccc21
",2.8156,0.566209898282,3.334725120363835
"CC[NH2+]C1CCC(N(C)c2ccc(F)cn2)CC1
",1.5514,0.889810276335,3.5645050187520955
"Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12
",3.05032,0.53790011545,3.1851113906961714
"N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2OCc2cscn2)c1
",3.39908,0.488055929684,2.6480331817713534
"[NH2+]=C(c1ncc[nH]1)N1CCCC1
",-0.9888,0.435374374288,3.4219784844847614
"CCS[C@@H]1CC[C@@H]([NH+](C)Cc2nnc(-c3ccccc3Cl)o2)C1
",3.0789,0.856741997459,4.462567593134229
"CC[C@H]1CCCN(C(=O)NCCc2cccnc2)C1
",2.4557,0.904128333695,2.4843850214368843
"Cc1ccc(C(C)C)cc1NC(=O)NCCCl
",3.47872,0.776519060426,1.9943200935462408
"O=C(Cn1nnc2sc3c(c2c1=O)CCCC3)c1ccc(F)cc1
",2.7538,0.682370459234,2.3375585564983794
"CCSc1nc2ccccc2c(=O)n1-c1ccccc1F
",3.6368,0.532721783457,1.9061790050475549
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1
",2.5171,0.895033751018,2.1449260091679387
"Cc1cc(C(=O)NCC2(c3ccncc3)CC2)c(C)n1-c1ccc(C#N)cc1
",3.82242,0.719097450419,2.4752562301543883
"O=C1Nc2cc(Sc3ccncn3)c(Cl)cc2[C@H]1O
",2.2667,0.8326150468119999,3.4230032964951578
"Cc1ccc(S(=O)(=O)N[C@@]2(c3cccc4c3NCC4)CCCCC2=O)cc1
",3.27992,0.833963884913,3.2601093524377003
"CCC[C@@](C)(NC(=O)c1cnc([C@@H]2CCCO2)s1)C(=O)OC
",2.4562,0.812179383935,3.542554552246264
"COC(=O)[C@H]1C[C@H](O)[C@H]([NH+]2CCC(Nc3cccc(C)c3)CC2)C1
",0.76672,0.724236679165,4.451643470715613
"O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(O)c2)SC1=S
",-0.758,0.539261248464,3.726625342364998
"Cc1ccc(Nc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])cc1C
",4.12564,0.639535436821,2.213104973988127
"O=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
",2.6519,0.528864635229,3.3082684581688007
"CCOc1cc(C[NH+]2CCC[C@@H](C3=NN=C[C@@H]3c3c(F)cccc3F)C2)ccc1OC
",3.3912,0.720581625449,4.639561012251832
"Fc1ccc(Nc2nc(Br)cn3ccnc23)cc1
",3.3745,0.773856455802,2.4083006330925048
"CCCN1C(=O)c2c(-n3cccc3)c3cc(F)ccc3n2C[C@]1(C)C(=O)NC1CCCCCC1
",5.0346,0.5162042210100001,3.3447236558086715
"COc1ccccc1[C@H](CNC(=O)Nc1ccccc1C(C)(C)C)[NH+](C)C
",3.0,0.7245709284790001,3.2928456647740125
"O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccccc1
",3.5242,0.72963160493,1.9004296293761056
"CC(=O)N1c2ccc(S(=O)(=O)N[C@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)cc2C[C@H]1C
",3.1644,0.658212845452,3.2233233219004385
"Cc1cc(C)c(CNC(=O)c2cn(C)nc2-c2cccnc2)c(=O)[nH]1
",1.71724,0.763876150437,2.478628598814005
"CC[C@@H](NC(=O)c1cnn(Cc2ccccc2)c1)C(=O)OC
",1.6128,0.8299315950280001,2.449316998825718
"CCc1ccc(N[C@@H](C(N)=O)c2ccccc2)cc1CC
",3.4499,0.834231341666,2.452482284571868
"COc1ccccc1C(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1[O-]
",2.0268200000000003,0.566165029944,2.4621953938295658
"Cc1cc([C@H]2[C@@H](C[NH2+]C3CC3)CCCN2C)ccc1Br
",2.86622,0.8881467710609999,4.108647148080202
"C[C@H]1CC[C@H](C(=O)N2CC(=O)N(C)c3ccccc32)O1
",1.5635,0.787789911063,3.41693780742086
"O=C(NCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1Cl
",3.0447,0.669354923763,2.3394294103248594
"CCOc1cccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1
",1.0305,0.427707632217,3.681620935360917
"NC(=O)[C@@H]1CC(C(=O)NCCc2nnc3n2CCC3)=NN1c1ccccc1
",0.0032,0.766483395901,3.0393923463668475
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1
",3.91902,0.475652279074,3.5041335219655116
"CCCCCc1nc2ccccc2[nH]1
",3.2956,0.7199835676749999,1.7780152948853818
"Cc1ccc([C@@](C)(O)CNC(=O)[C@H]2CCO[C@@H]2C)o1
",1.33672,0.872700247272,4.000940884179802
"CC[C@@H](C(=O)NCc1sc(C)nc1C)c1cccc(C(F)(F)F)c1
",4.5887400000000005,0.8138022159620001,2.8397493660336366
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccc(Cl)cc1Cl
",3.0031,0.7420725604520001,3.167499762450748
"Cc1cc(C)c(C(=O)N2CCC3(CC2)OCCCO3)c(C)c1
",2.98106,0.7924200653550001,2.8663408201656697
"COCCN1[C@@H](C)[C@@H](C)[C@@H](c2nc3ccccc3[nH]2)[C@H]1NC(=O)c1cccc(OC)c1
",3.3978,0.598025753596,3.8001679403753457
"Cc1cccnc1C[C@@H]([NH3+])c1cc(Br)ccc1Cl
",3.33162,0.906405583896,3.2781720353728123
"CCOC(=O)[C@@](N)(Cc1ccccc1)C(F)(F)F
",2.052,0.8477264523070001,2.806108881526658
"O=C1N/C(=N/N=C\c2ccco2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1
",2.352,0.508906301668,3.52815661069533
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21
",1.8326,0.678215992613,2.99202346102142
"CCOC(OCC)[C@H](O)c1ccc(F)c(C)c1
",2.56662,0.7773990326829999,2.9389913918903487
"CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCC[NH+]3CCCC3)cc21
",0.4304,0.8391841253579999,3.9081817911522494
"Cc1ccc(O[C@@H](C)C(=O)NNC(=O)[C@@H](C)Oc2ccccc2F)cc1
",2.51632,0.775277145681,2.6648108421524253
"Cc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1[NH2+]2
",2.06662,0.866378699602,4.86105213617981
"CC[NH+](C)Cc1cccc(CNC(=O)N[C@@H]2CCC[C@@]2(C)CO)c1
",1.0715,0.610746279843,4.3445188539802855
"C[NH2+]C[C@H](C)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1
",1.4785,0.812116321092,4.51546656983312
"O=C(Nc1ccc(F)cc1OCC1CC1)C(=O)N1CCCC1
",2.1754,0.870209157101,2.1351776996185183
"O=C([O-])C[C@@H]1CN(C(=O)C[NH2+]CC2CC2)CCO1
",-2.6728,0.590685930179,4.45368834306512
"CCCOc1ccc(CN(C(=O)c2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
",4.0674,0.594763209668,2.599799223176957
"CC[NH+]1CCC[C@H]1CN(C)C(=O)c1ccc(NC)cc1
",0.8675,0.850061138132,4.1679433019263525
"CN(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
",2.6679,0.66633914892,2.0335638723145135
"CC(C)(O)CCc1cccc(C(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)c1
",1.0117,0.758461652655,2.941203402118626
"Cc1c([C@H](C)NC(=O)CC[NH+]2CCCC2)cnn1-c1ccc(F)cc1F
",1.70492,0.8274432654449999,3.9284988406780665
"O=C1NC(=O)/C(=C/c2ccc3ncnc(-c4ccco4)c3c2)S1
",3.2137,0.7177967268559999,2.61580567423675
"Cc1c(CCC(=O)N2CCc3c([nH]c4ccccc34)C2)cnn1C
",2.72732,0.8019603064249999,2.4387057136890142
"COCC[NH2+]C/C(C)=C/c1ccccc1[N+](=O)[O-]
",1.2079,0.455119143828,3.3990628106072998
"C[C@H]([NH2+]CC1C(C)(C)C1(C)C)[C@H]1CCC[NH+](C)C1
",0.5452,0.7452122500210001,5.908220258501662
"CC1CC[NH+]([C@@H](CNC(=O)Nc2ncnn2C)c2ccccc2)CC1
",0.9927,0.768571250002,4.112371614788309
"O[C@H]1CCCC[C@H]1Sc1nnc(-c2ccc(Cl)s2)o1
",3.8471,0.902311593145,3.4683511004090852
"COC(=O)[C@H](C)[C@H](C)[NH2+][C@@H]1CCC[C@@H]1C
",0.936,0.718104932253,4.751171970961481
"C[C@H]1CN(C(=O)[C@H]2CSC(=O)N2)c2ccc(F)cc2O1
",1.7646,0.8640895871009999,3.5612938513769037
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CC[C@@H](C)c3ccccc32)c1C
",3.96224,0.830706473794,2.834906815457206
"COCC(=O)NC[C@@H]1Cc2cc(Cl)cc(C3=CC4=CC=N[C@@H]4C=C3)c2O1
",2.7387,0.862096718956,4.0703856883062715
"CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1Cl
",4.3305,0.606093682395,2.084390376448136
"Nc1cccc(Cl)c1SC[C@@H]1COc2ccccc21
",4.1905,0.6533687547529999,2.9653727137445753
"C[C@@H]([NH2+]C[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N1CCOCC1
",3.7775,0.433218541768,3.5858840604963955
"Cc1ccccc1-n1ncc(C(=O)Nc2cccc(Cl)c2F)c1C
",4.53394,0.725585103924,2.021708349340189
"O=C(Nc1ccc(Cl)nc1)C(=O)N[C@@H]1C[C@@H]1c1ccccc1
",2.3458,0.675117002374,2.8628011384469487
"Cc1ccoc1C(=O)N1CCO[C@H](CC(=O)[O-])C1
",-0.43098,0.756161922315,3.409029266142043
"C[C@@H](CCCO)NC(=O)c1cnc2n(c1=O)CCS2
",0.2398,0.7746526531460001,3.0898074571144134
"Cc1cc(C(=O)/C=C\c2ccc(COc3c(Cl)cccc3Cl)o2)n(C)n1
",5.10342,0.415997676857,2.5768583619610257
"CCCN(Cc1cc(-c2ccccc2OC)on1)C(=O)CC
",3.4988,0.7675847683849999,2.2232772033406025
"O=C(Nc1cn[nH]c1)C(=O)Nc1ccc2c3c(cccc13)CC2
",2.2387,0.636091256876,2.44853380282458
"CCN1CCN(C(=O)CN2CCCC2=O)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O
",3.13382,0.674499275177,2.977571939558066
"COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)Oc3ccccc32)cc1
",3.3562800000000004,0.589249802416,2.7581707938952182
"CCn1c(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)nc2ccccc2c1=O
",4.68838,0.303242657859,2.562247802317128
"COc1ccc(CN(C(=O)c2cc(C)on2)C2CC2)cc1
",2.79642,0.8425070178149999,2.0520357977463792
"Cc1nc2ccccc2nc1CN(C)Cc1ccc(-n2cccn2)cc1
",3.75592,0.5373444880839999,2.263503578532488
"CC(C)[C@H](C)NC(=O)C[NH+](C)C1CCN(c2ccc(F)cc2)CC1
",1.4699,0.8335895017899999,3.8662985972382216
"CCC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1
",3.3117,0.918395855265,1.6682063322965774
"O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
",3.0389,0.374249914005,2.388998987455292
"Cc1csc(CNC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)n1
",2.21312,0.933226377492,2.7149568299071767
"COC(=O)c1ccc(C(=O)NC[C@](O)(c2cccs2)C(F)(F)F)cc1
",2.7146,0.786862403612,2.891573085376544
"CCOC(=O)c1c(C2CC2)csc1NC(=O)c1cc(F)cc(F)c1
",4.3327,0.781779072694,2.275430006787221
"CC(C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1
",3.5148,0.492872122175,2.2896362878720598
"O=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1
",3.3937,0.641137314987,2.364216943233872
"COc1ccc(C[NH+]2CCC3=c4ccccc4=[NH+][C@@H]3C2)cc1O
",-1.8773,0.660243707847,4.975188720381312
"CC(=O)c1ccc(NC(=O)N(CC[NH+](C)C)C2CCCC2)cc1C
",2.11862,0.7872087493529999,3.0625041326613465
"COC(=O)C[C@]12CSc3[nH]c(=O)sc3[C@H]1c1cccc(OC)c1OC2=O
",2.1511,0.632787417732,3.95726208029784
"C[C@H](N[C@@H](C)c1nc2c(s1)CCCC2)c1ccc(-n2cncn2)cc1
",4.0144,0.725918437972,3.2906423096240984
"Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
",2.76202,0.408709870689,2.3731317754318937
"CCN(C)C(=O)NCC1([NH+]2CCCCC2)CCN(C)CC1
",0.1809,0.796810986699,4.0771414040045295
"CC1(C)CCN(C(=O)c2ccc(COc3ccccc3)cc2)C1
",4.1377,0.816795955644,1.8469481645822243
"COCCCOC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F
",2.648,0.586523915706,2.9679648753134256
"Cc1ccc(NC(=O)c2sccc2NS(C)(=O)=O)cc1Cl
",3.33372,0.876524650995,2.0994970617277176
"COC[C@@H](Cc1ccccc1)[NH2+][C@H]1CCN(C(=O)OC)C1
",0.6482,0.852818710952,3.858931511582471
"O=C(Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12)C1CCCCC1
",3.704,0.655750920615,2.3638638700555124
"CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(Cl)cn2)ccc1O
",5.00392,0.4391773570750001,2.9583302205358404
"Cc1cc(C)cc([C@H](O)c2cc(C(F)(F)F)ccc2F)c1
",4.54304,0.771405679395,2.6193686693735057
"O=C(c1ncn(-c2ccccc2)n1)N(CCO)Cc1ccc(Cl)c(Cl)c1
",3.2088,0.6900908480410001,2.3538062046403763
"COc1ccc(NC(=O)NCCc2ccc(F)cc2F)cc1N1CCCC1=O
",3.4644,0.777773305942,2.168737437554581
"CC[C@@H](COC)N1C(=O)[C@H]2CCCCN2C(=O)[C@@H]1C
",1.0232,0.7753763855060001,3.567907748085128
"O=C(c1cccc(I)c1)N1CCN(C(=O)c2ccco2)CC1
",2.4824,0.7148827287489999,2.0124794011428
"CCc1nn2c(NCCO)cc(C)nc2c1-c1ccc(F)cc1
",2.81042,0.755076794656,2.427234920902828
"CCOC(=O)[C@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F
",1.2494,0.253785491082,3.8105344872087006
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)C=C1CCCCC1
",3.184,0.6568775982680001,3.019340668491128
"CC(C)Oc1ccccc1C(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1
",4.0573,0.658168779841,2.5784793824077283
"COc1cc(OC)c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC
",4.3419,0.5976897481260001,2.616260114776079
"O=C(OC[C@H]1CO1)c1ccco1
",0.8352,0.5031077731360001,2.663758206987829
"Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c2ccccc2n1
",4.51012,0.658637325645,3.020885804124518
"O=C(NCC#CCOc1cccc(Br)c1)c1ccc(Br)cc1
",4.0238,0.728166087729,2.1947739066373066
"CC[C@@H]1CCCN(C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)C1
",3.3893,0.832313112338,2.6440754609421546
"CC(C)(C)C1CCC(C#N)([C@@]2(O)CCC[NH2+]C2)CC1
",1.82098,0.764728740079,4.714266511485297
"O=C(Cn1cc(-c2nnco2)c2ccccc21)NCc1ccccc1F
",3.1468,0.59186525935,2.3456805016094098
"COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(NC(C)=O)cc1
",2.8987,0.738469620571,2.284764809619928
"CS[C@H]1CCC[C@H]1N(C)C(=O)NCc1cccc(OCC(F)F)n1
",3.151,0.8013701000519999,3.739444093532972
"CC(C)n1cnnc1C[NH2+][C@H](C)CC(=O)Nc1cccc(Cl)c1
",1.9931,0.815693190282,3.627152459277808
"O=C(C[NH+]1CC(c2nc(-c3ncccn3)no2)C1)NCc1ccccc1Cl
",0.4785,0.653192828974,3.2660567310687902
"O=C([O-])[C@H]1CS[C@H](c2nc3ccccc3s2)N1
",0.7498,0.8823923318350001,3.819380469851141
"C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1
",2.3445,0.814101589017,2.899623392838235
"CC[C@@]1(C(=O)OCc2cnc(C)s2)CCCN1C(=O)OC(C)(C)C
",3.67442,0.750796498395,3.393077886743697
"Cc1cccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1C
",2.88362,0.819639131408,2.322730076694235
"Cc1ccc(CC(=O)N(C[C@H]2CCCO2)c2nc3c(F)cccc3s2)cc1
",4.49852,0.622136419328,2.73200950613016
"O=C(NC[C@@H]1CC[NH+](CC(F)(F)F)C1)NC[C@H]1CC[NH+](C2CC2)C1
",-1.1801,0.50492140389,5.875111363380648
"CCC(CC)(CS)CSCc1ccccc1C
",4.96442,0.652845560747,2.7268829484526678
"CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OCc2ccc(F)cc2)cc1
",4.17598,0.472246981707,2.9019719395580665
"CC1(C)C(=O)NCCN1C(=O)c1nnn[n-]1
",-1.8206,0.6381954036,4.1418953284951865
"Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCc2ccccc2)CSC3)c(C)c1
",3.53334,0.604888820591,2.482896572988638
"NC(=O)c1ccc(NCc2ccc(S(=O)(=O)C(F)F)cc2)cc1
",2.3939,0.8452075929870001,1.985898014732076
"N#Cc1ccc(CN2CCC[NH+](CC(=O)Nc3nccs3)CC2)cc1
",0.74408,0.843004156046,3.7713321785396263
"CCN(CCNC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccc1C
",2.85442,0.772358995457,2.152741027925199
"CCc1nn(C)c(OC)c1CNc1cc(C#N)nc2ccccc12
",3.02308,0.7730178440809999,2.7405504510488417
"COCc1ccccc1C(=O)NCc1ccccc1OC(C)(C)C
",3.9403,0.844382867369,1.9795685100749785
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)c1c(O)cccc1O
",1.8322,0.804416745466,3.1641659143579113
"CC[C@H](NC(=O)Cc1c(C)nn(-c2ccccc2)c1C)C(=O)OC
",2.09944,0.8271774728569999,2.534379930853433
"CC[C@@H]1CCC[C@@H](n2ccnc2C#N)C1
",2.89608,0.735154859964,3.5674480582547554
"CNC(=O)CNC(=O)c1cnc([C@H]2CCC[NH+](C)C2)cn1
",-1.6555,0.657641720681,4.304742932703723
"Cc1cc(C)n2c(n1)nc(=S)n2CN1CCO[C@H](c2ccccc2)C1
",2.90813,0.670576216853,3.472702384019078
"COc1ccc(NC(=O)c2cccc3[nH]ccc23)cc1
",3.4288,0.74698272972,1.6891974930041689
"CC[C@@H](Cc1ccccc1)[NH2+]C1CCN([C@@H](C)c2ccncc2)CC1
",3.1917,0.828470304024,3.778279190551391
"O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1cccnc1
",3.7091,0.6071522076879999,2.4216273660259433
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1
",3.1139,0.527067243472,3.0409265771204828
"CCOc1c(Cl)cccc1NC(=O)C(=O)N[C@H]1CCc2ccccc21
",3.4809,0.8040123463259999,2.6128303634340284
"Cc1cc(C)cc(C2=CC[NH+](Cn3ncn(C)c3=O)CC2)c1
",0.5283399999999999,0.916085628055,4.328050249446067
"CCN(CC)C(=O)N1CCC(C(=O)Nc2cc(F)cc(F)c2)CC1
",3.0771,0.905403829975,2.157823713080928
"C/C(O)=N/c1nc(SCc2ccc3ccccc3c2)n[nH]1
",3.8581,0.421699058701,2.6289318928155243
"CNC(=O)c1ccc(NC(=O)N(C)[C@H](C)Cc2ccsc2)cc1Cl
",3.856,0.8179100045059999,2.8013799308534324
"Cn1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)[NH+](Cc2ccccc2)C3)n1
",0.7396,0.919809231426,5.015766836979037
"CCN(CC)C(=O)C[NH+]1CCCN(C(=O)[C@@H](c2ccccc2)n2cccn2)CC1
",0.4581,0.752406628087,4.130468401179405
"Cc1cc(NC(=O)CCC(F)(F)F)c2ncccc2c1
",3.82422,0.900549105434,2.1785157953914367
"C[NH2+][C@H](Cc1nccs1)c1ccc(C)c(F)c1
",2.06762,0.8892711101530001,3.7536244604522224
"CCO[C@@H](C)C(=O)Nc1[nH]nc(CC)c1Br
",2.0981,0.8758671300799998,3.3250290060172443
"Cc1nc(C(=O)N2CC[C@H](O)C2)nn1-c1ccccc1Cl
",1.43592,0.920330471772,2.7484919325510067
"Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccccc1C(F)(F)F
",6.126519999999998,0.524456083327,3.0594026240195404
"CN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1
",1.6558,0.778476128708,2.1132075716554417
"O=C(N[C@@H](c1ccccc1)C1CC1)c1cnccn1
",2.3577,0.910438911877,2.4751987277305894
"CS[C@H]1CCC[C@H]1[NH+](C)CC1(CO)COC1
",-0.2059,0.7277802762090001,5.2600301416625745
"COCCNC(=O)NCCN1CCN(c2ncccn2)CC1
",-0.4558,0.6892427771449999,2.1340495591098327
"Cn1nc2n(c1=O)CC[NH+](Cc1noc(-c3ccoc3)n1)C2
",-1.1765,0.689677118715,4.6012204184907315
"CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1
",4.8306,0.473680045572,3.4017073370836624
"CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]CC(N)=O)C1
",-0.5191,0.657844782058,4.234881394065293
"Cc1ccc(N)c(SCc2ccc(C(=O)NN)s2)c1
",2.53452,0.265483118769,2.4751038056435317
"CNC(=O)c1cc(NC(=O)c2cn(C)nc2-c2ccccc2)ccc1F
",2.8381,0.7527222164399999,2.044293556903071
"CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(CC)CC)cn2)CC1
",1.3906,0.76046131052,2.1881616040696183
"Cc1ccc(-c2nnc3ccccc3c2C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1
",2.87922,0.451486863755,3.1642593116581073
"COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1O
",3.2069,0.872314721269,2.14641361912768
"O=C(Cc1ccccc1C(=O)[O-])Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",1.0158,0.807407393539,2.2529901318785086
"CC(C)(C)c1ccc(NC(=O)N2CCC[NH+](Cc3ccccc3)CC2)cc1
",3.3068,0.8440760736920001,3.425944916873264
"CC(C)C[C@H]([NH3+])[C@H]1CCc2cccnc21
",1.768,0.808275705265,3.9255570539102624
"CCCn1cc[nH+]c1C[C@@](C)(N)c1ccccc1Br
",2.8913,0.896100285014,4.06054824085897
"COC(=O)/C(C#N)=C\c1cc2cc(OC)ccc2[nH]c1=O
",1.61668,0.5295076771180001,2.4015690846231514
"CN(Cc1ccccc1C(F)(F)F)c1ncnc2c1cnn2C
",3.0185,0.7358404049230001,2.4851623691276803
"COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccc(OC)c(OC)c2)cc1
",4.1839,0.301466131901,2.4083165050592577
"CC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)cc1
",4.74092,0.388635810641,2.3878700971389084
"CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
",2.81,0.447446880094,2.3215865707352634
"CON(C)C(=O)CN1CCCc2c1cccc2[N+](=O)[O-]
",1.3672,0.620881170846,2.595418452734094
"CN(Cc1ccco1)C(=O)CN1CCO[C@@H](Cn2cncn2)C1
",0.2305,0.7770911060250001,3.0417404328713777
"Cc1cc(N2CCSCC2)ccc1NC(=O)c1cccs1
",3.86202,0.90262739751,2.1581603921850068
"Nc1cc2sc3ccccc3n2n1
",2.1312,0.590550551846,2.9676029079035637
"C[C@H](NC(=O)N(C)[C@H](C)c1cccc(O)c1)c1ccc(Cl)cc1
",4.5092,0.827328677547,2.7594527190691918
"CC(C)(C[NH2+][C@@H](c1ccccc1)C1CCCC1)S(C)(=O)=O
",2.3045,0.877747613066,3.676065524242775
"Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1
",4.3479199999999985,0.53372421032,2.2025389795895016
"CC1=NC(c2ccncc2)=NC(=O)[C@@H]1CC(=O)N[C@H](C)c1ccccc1C
",3.02142,0.877632810241,3.4116092376037073
"COc1ccc2c(c1)[C@]([NH3+])(c1cccc(Cl)c1)CC2
",2.7803,0.89296333442,3.220667399059261
"CC1=C(C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H](c2ccc(F)cc2)n2nc(C)nc2N1
",5.44552,0.405880786248,2.9710645401084665
"O=CN1CCN(C[C@@H](CC(=O)Nc2ccc(C(F)(F)F)nc2)C(=O)[O-])CC1
",-0.4309,0.6609114002650001,3.4380562676846136
"CCc1cccc(C)c1NC(=O)[C@H](C)S(=O)(=O)[C@@H](C)c1ccc(F)cc1
",4.19952,0.788136137279,3.0583857322623142
"O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl
",4.2276,0.643988371133,3.343047071583348
"C[NH+](CC(=O)N[C@@H](c1ccccc1)C1CCCC1)[C@@H]1CCSC1
",2.0543,0.8391781167419999,4.209981965329198
"CCn1cc([C@@H](O)[C@H]2CCOC3(CCSCC3)C2)cn1
",2.6288,0.928254274257,4.445770311837756
"CCNC(=O)c1cccnc1N1CCN(C(=O)c2ccc(OC)cc2)CC1
",1.8023,0.877250220274,1.9533487390607969
"CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
",3.1493,0.7695987138420001,2.020953998209116
"Cc1cc(F)cc([C@H](C)[C@H](C)[NH3+])c1
",1.86802,0.7274846024480001,3.727998591385372
"CS(=O)(=O)N1CCC[C@@H](C[S@@](=O)c2ncccc2N)C1
",0.443,0.887932722458,3.6162492809473337
"CC(=O)c1ccc(NC(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2)cc1C
",3.98652,0.790391030845,2.896612554481192
"CC(C)[NH2+]Cc1c[nH]c(-c2ncc(Cl)cc2Cl)n1
",2.2503,0.907390717309,3.881941887530376
"CC[C@H](Cc1cc(Cl)ccc1[N+](=O)[O-])[C@H](C)O
",3.1977,0.641097447769,3.0469821652985507
"CC(C)Oc1cccc([C@@H](C)NC(=O)NC2CC[NH+](CC(N)=O)CC2)c1
",0.3666,0.575713632012,3.807217175767634
"C[C@H]1CC[NH+](Cc2ccc(OC[C@@H]3CCCO3)cc2)C[C@@H]1n1ccnc1
",2.1069,0.8652519862279999,4.5082582866761705
"O=C(c1cn2cccnc2n1)N1CCC(c2nnc3ccccn23)CC1
",1.7918,0.556121902503,2.6520394794736504
"CCCNC(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1
",3.4636,0.750015667425,2.2307239442904483
"CC(C)[C@@H](C(=O)NC[C@H]1C[C@@]12CCc1ccccc12)N1CCCC1=O
",2.6537,0.892499120707,4.111000968978057
"O=C1/C(=C/c2ccc(Br)cc2)Oc2c1ccc(O)c2CN1CCN(c2cccc[nH+]2)CC1
",3.9072,0.540389747426,3.2621121146043723
"CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C1(C)C
",1.8518,0.873130668743,2.8191634580694807
"Nc1ccc(OCCSc2cc3ccccc3[nH]2)cc1
",3.9212,0.409792338774,2.271226356017253
"C[C@H](CNC(=O)CCc1cccnc1)c1cccs1
",2.9956,0.870531750227,2.601299427031288
"N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N
",3.60838,0.565611592251,2.3158019629559874
"CC[C@@H](Cc1ccccc1)NC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1
",1.7309,0.8237160373829999,2.8827019580565096
"O=C(N[C@@H]1CCSc2ccccc21)[C@H]1CC(=O)N(Cc2ccco2)C1
",2.9814,0.905672161851,3.1560368301720443
"O=C(Nc1cccc(OCc2cccnc2)c1)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1
",4.9295,0.5455129670109999,2.7652419300826607
"CCC[C@H](/C([O-])=N/S(=O)(=O)c1cccc(OC)c1)c1ccccc1
",2.7266,0.567458873491,2.984745748617758
"C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccncc1
",3.5125,0.648776213608,2.4339818911419044
"O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1cccs1
",2.8463,0.6791533555239999,2.7284654566604574
"CN(C[C@@H](O)CN1CCOCC1)C(=O)c1n[nH]c2ccccc12
",0.328,0.849026249663,2.8140428438931924
"C[C@H](c1ccc(OC(F)F)cc1)N(C)Cc1ncnn1C
",2.6095,0.819235059776,2.884621757664526
"OCCC[C@@H]1CCC[NH+]1Cc1nnc(Cc2ccccc2)o1
",0.9802,0.8116299787379999,4.226265686206881
"COc1ccc(-c2cnnc(N3CCC[C@@H](CN4CCOCC4)C3)n2)cc1
",2.0958,0.802856131847,2.8244457635266103
"C[C@H]1C[NH+](C[C@](CO)(NC2CC2)c2ccccc2)C[C@@H]1C
",0.7969,0.736188356672,4.582146763574668
"CCNC(=O)c1cccc(NC(=O)NCCC(N)=O)c1
",0.4332,0.617645760178,1.8165169142725544
"Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3cn4ccsc4n3)cc2)n1
",2.78464,0.471161586981,2.517551317806064
"Nc1ccc2nc(Nc3ccc(F)cc3)[nH]c2c1
",3.0278,0.5983282243729999,2.023981994039252
"COc1ccc2cc3c(N)nn(C(=O)c4ccc([N+](=O)[O-])cc4Cl)c3nc2c1
",3.4254,0.40561460654,2.560811686674498
"COc1cccc(CNC(=O)N(C)Cc2cccc(OC)c2OC)c1
",3.054,0.8288933806380001,1.954889917495324
"CCCCNC(=O)[C@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1
",2.9725,0.589956662045,2.7015452360602157
"C1=C(CN2CCCC[C@H]([NH+]3CCCC3)C2)COc2ccccc21
",1.9956,0.923817857752,4.146145185030317
"COc1ccc([C@@H]([NH2+][C@@H](C)c2ccc(C)o2)C2CCOCC2)cc1
",3.38892,0.8657283977779999,3.813746514538314
"CC(C)Cc1cc(C(=O)OC[C@H]2CCCO2)[nH]n1
",1.944,0.8179907991680001,3.0619501711194186
"Cc1ccccc1-c1noc(CN2CCN(C(=O)[C@H](C)OCC3CC3)CC2)n1
",2.50432,0.7295350102570001,2.769986769428176
"C[C@H]([NH2+]CCN1CCN(C(=O)C2CCCC2)CC1)c1nccs1
",1.1019,0.856849924645,3.5510515694959475
"Cc1cc(C)n2nc(CC(=O)N3C[C@@H]4CC[C@H](C3)[NH+](CC3CC3)C4)nc2n1
",0.19934,0.8569928674770001,5.3441271676542135
"Cc1ccc(OCC(=O)Nn2cnc3sc4c(c3c2=O)CCCC4)cc1
",2.79432,0.762733439271,2.3792036433098147
"CSc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1
",3.1201,0.472754748564,2.436314921521225
"Cc1ccc(NC(=O)NCc2ccc3c(c2)OCCO3)c(F)c1
",3.22702,0.8995667908130001,1.952579633113693
"COc1ccccc1CN(C)C(=O)C[C@@H](O)c1cccc(F)c1
",2.9164,0.88338021213,2.4627363535085767
"COc1cc(Br)cc(CN(C)CCc2ncc(C)s2)c1O
",3.60272,0.8216913185570001,2.6450107291854845
"O=C(CNc1ccc(C(F)(F)F)cc1)N1CCc2ccccc21
",3.7066,0.908829820124,2.0063459268199875
"CC(=O)CC(=O)Nc1cc2c(cc1C)cc(-c1ccccc1)n2C
",4.07132,0.70951773311,2.1997574882609707
"NC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)/C(=N/c2cccc(C(F)(F)F)c2)S1
",4.3659,0.732951960913,3.0490435693636613
"C=CCOc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1OCC
",4.648,0.378963562836,2.3846798079918674
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)c1ccc(OCC(F)F)nc1
",3.8828,0.782325198653,3.2170656630164918
"CCOc1ccc(NCC(=O)N(C)c2ccccc2)cc1Cl
",3.8136,0.853146102072,1.910639982496932
"CC(C)CN1C(N)=[NH+]C[C@@]1(C)c1ccc(F)c(Br)c1
",1.1703,0.885279698291,4.113163779149759
"c1ccc(CCSc2nc3ccccc3c3nc(-c4cccnc4)nn23)cc1
",4.6743,0.311469450043,2.244737214992334
"O=C(NCc1ccccn1)[C@@H]1CCCO1
",0.8768,0.8105184281919999,2.4531015743386604
"CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N(C)Cc1nc3ccccc3s1)CC2
",3.8843,0.432334062526,3.2334255156564327
"CCCN1C(=N)/C(=C\c2ccc(OC)cc2)C([O-])=NC1=O
",1.66027,0.919989045995,3.0449377848884036
"O=c1ccc(Br)cn1CCCOc1ccccc1
",3.0799,0.785316505088,1.8456142425599609
"CN(CC(N)=O)C(=O)C[C@@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C
",-0.31,0.765513926083,3.044620083037642
"CC(C)CN(c1c(F)c(F)nc(F)c1F)C1CCCC1
",4.043,0.591965916347,2.9189209235965663
"CC(C)[NH+](CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1)C1CC1
",0.8896,0.764651805696,3.9420366005489558
"C[NH+](Cc1nc(C2CC2)no1)[C@H]1CCN(c2ccccc2Cl)C1=O
",1.4206,0.8973531426989999,4.106999790162945
"O=C(OCC(=O)N1CCc2ccccc21)c1cc(Cl)sc1Cl
",3.801,0.7623539899590001,2.269295565623482
"C[C@H]1[NH2+]CC[C@H]1C(=O)N1CC(C(=O)[O-])C1
",-2.8335,0.5610298308389999,5.041091394569603
"C[C@H](NC(=O)CN(C)CC(C)(C)C[NH3+])c1cccs1
",1.1252,0.79839830833,3.5003547293760033
"CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",2.3881,0.848686529531,2.9934835344601165
"Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(N2CCCC2)cc1
",3.76962,0.8072931743170001,1.9353413770217145
"CCc1cccc(C(=O)NCCc2ncc(C)s2)c1O
",2.69202,0.8858511137909999,2.3480916195672616
"CC(C)C[C@H]1C[C@@H](C(=O)NCc2ccccc2)[C@]2(N1)C(=O)Nc1ccccc12
",3.1746,0.738802781061,3.804782526651509
"Cc1nccn1-c1nccnc1[C@H]1CCC[NH+](CCCc2ccccc2)C1
",2.3658200000000003,0.7329020649529999,4.173762122219092
"Cc1csc([C@@H](C)NC(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)n1
",4.70242,0.6191211558649999,2.8758462392351127
"CCS(=O)(=O)c1ccc2oc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)nc2c1
",4.0772,0.528106402012,2.8603594660272367
"Cc1ccc(C(=O)COC(=O)c2ccccc2O)cc1
",2.74032,0.681503927293,1.6283611250617689
"O=C(Cc1csc(NC(=O)c2ccccc2)n1)NCc1cnn(-c2ccccc2)c1
",3.44,0.472010883767,2.1258257809899384
"CCCNC(=O)C1CCN(c2ncccc2NC(=O)c2ccc(C)s2)CC1
",3.44642,0.780618555962,2.229619068731129
"COc1cccc(C[NH+]2CCC[C@@H]2c2nnc(-c3nccc4ccccc34)o2)c1OC
",3.222,0.511254243489,4.083311155192259
"CCCN(C)C(=O)c1cc(COc2ccc(F)c(F)c2)on1
",3.0138,0.813999593601,2.2713142777416118
"C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCOCC1
",0.4922,0.7455959720090001,3.0931381042311594
"CC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12
",4.53052,0.6641775560459999,3.4534167538140665
"O=C(NCCc1ccccn1)NCc1cccc(NC(=O)[C@H]2CCCO2)c1
",2.241,0.7004970482389999,2.5822568808586457
"C[C@H]1C[C@H](C)CCN1C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2
",3.7607,0.809564495097,3.0869300699054913
"Cc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)c(C)c1
",3.55844,0.7819848024189999,2.8502839671065985
"CCOc1ccc(NC(=O)c2cc(S(=O)(=O)NC)cn2C)cc1OC
",1.5928,0.781203816934,2.1481193357241537
"CC(C)CC/C([O-])=C(/C#N)C(=O)Nc1ccc(SC(F)F)cc1
",3.51398,0.348704352336,2.96797649753959
"Cc1ccc2c(c1C)N(CCOc1ccc(Cl)cc1)C(=O)/C2=N\O
",3.56074,0.664641659469,2.3477460072047136
"C=CCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2scc(-c3ccccc3)c2c1=O
",4.6616,0.30428425964600003,2.8735558156432384
"COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O
",2.8829,0.542618012573,2.1467272014100107
"Cc1ccc(OC(=O)CCOc2cccc(C(N)=O)c2)c(C)c1
",2.77684,0.652928376404,1.9175219845122944
"COC[C@H]1CCC[NH+](Cc2ccc3c(c2)CN(C(=O)Cc2n[nH]c(-c4ccccc4)n2)CCO3)C1
",1.8767,0.547509279873,4.20215335050423
"CCN(Cc1cc(Br)ccc1O)[C@@H]1CCOC1=O
",2.2921,0.868052855022,3.05091788152666
"Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1C
",3.1204400000000003,0.58510812416,2.846064813315296
"COc1ccc(C(C)=O)c(OC(=O)Cc2ccc(F)c(F)c2)c1
",3.3241,0.472992790943,2.018937575171636
"COC(OC)[C@@H](C)n1c(S)nc2ccccc2c1=O
",1.8651,0.530933873776,3.3007153280533434
"COCCNC(=O)CNc1nc2ccccn2c1[N+](=O)[O-]
",0.417,0.443839826947,2.4891048981375143
"CC[NH+](CCC(N)=S)[C@@H]1CCOC2(CCOCC2)C1
",0.2956,0.730715108451,5.331071187645459
"COc1ccccc1CC(=O)N1CSC[C@H]1C(=O)NCCC(C)C
",2.3015,0.8210727522769999,2.7246157830609263
"Cc1ncccc1NC(=O)[C@@H](C)OCC(F)(F)F
",2.29592,0.906898624773,2.741755996911273
"CCCCNC(=O)c1sc(-c2cccs2)nc1C
",3.70992,0.8245475050550001,2.1156163309692904
"COc1ccc(C(C)(C)CNC(=O)C2CCCCCC2)cc1OC
",4.0680000000000005,0.769035534009,2.0313283263780786
"Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1
",1.47314,0.662022986211,2.7944073050257336
"CCNC(=O)N1CCN(C(=O)c2c(O)cc(Cl)cc2Cl)CC1
",2.1863,0.864888424953,2.2541887418021425
"CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
",1.9981,0.753158414387,2.6724351078252
"[NH3+]C[C@@]1([C@]2(O)CCC[C@@H](C3CC3)C2)CCOC1
",0.9663,0.783130027453,4.6828034929100415
"Cc1c(Cl)nnc(N(C)CCS(C)(=O)=O)c1C
",1.22764,0.83814399425,2.8247060923300666
"Cc1ccccc1-n1nc(N)cc1C(F)(F)F
",2.78172,0.8288554253980001,2.376464909599754
"CC[C@](C)(NC(=O)N1CCC[C@@H]1C)C(=O)[O-]
",0.0989,0.7627630971930001,3.6568592236414914
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NCC1(SC)CCOCC1
",1.8868,0.8500326882960001,3.852098416715398
"COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)cc1OC
",3.0980000000000003,0.769588076929,3.693027867616582
"C[C@@H]1CN(Cc2csc(-c3ccccc3)n2)C[C@@H](C)O1
",3.4193,0.84744581418,2.7865179040483703
"CC[C@@H](CS)CSc1nnc(C)n1C
",2.17162,0.6242106222739999,3.3156743448706063
"COCc1nc2n(n1)C[C@H]([NH2+][C@@H]1CCc3[nH]c4ccccc4c3C1)CC2
",1.3415,0.7524701835330001,4.370923254739837
"CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
",4.4168,0.627334457405,2.858612216779722
"Cc1cc(Br)cnc1N1CCCC[C@@H]1CCCl
",4.14032,0.749050502577,2.9839629219906847
"O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Oc2nccnc2N2CCOCC2)cc1
",4.1503,0.632155442369,2.2158103722607367
"N#C[C@H](C(=O)c1ccc(OCC2CC2)cc1)c1nnc2n1CCCCC2
",3.28338,0.734235778989,2.9802457911522517
"CC[C@H](C)Oc1ccc(NC(=O)N[C@H](C)c2c(C)noc2C)cc1
",4.35144,0.790100764259,3.017504191643817
"CCOc1c(Br)cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1OC
",3.0844,0.653744622158,2.1585585954927677
"COC(=O)C(C)(C)CSc1nnc(C[NH3+])n1C1CC1
",0.6462,0.623550686505,3.3228326539317576
"CCn1nc(C)c(C[NH+]2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1C
",2.1107400000000003,0.7271596534810001,4.449886278883484
"CC(=O)Nc1ccccc1CN1CCOC2(CCCC2)C1
",2.79,0.923967414725,2.7571070948824232
"CCOc1cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)ccc1OC
",3.8338,0.790258458583,2.0202474893047033
"CC(=O)c1cccc(NC(=O)Cn2nc3c(N(C)C)nc4ccccc4n3c2=O)c1
",1.9515,0.513234519625,2.455549307463464
"CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1
",3.1002,0.7416259383470001,3.07543006541878
"COc1ccc(C(=O)Nc2cccc(SC)c2)cc1[N+](=O)[O-]
",3.5776,0.504808469869,1.871988930957249
"COC(=O)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1
",2.8548,0.640779421287,1.7647481886054024
"O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NCCC1=CCCCC1
",4.90119,0.384034502135,2.550515643309815
"C[NH+](CC(=O)N1CCSc2ccccc21)Cc1ccc2c(c1)OCCO2
",1.6114,0.8946642507629999,3.6510700097757316
"Cc1cccc(OCCn2c([C@@H](C)NC(=O)c3cccnc3)nc3ccccc32)c1C
",4.61814,0.457955285078,2.6406575956107794
"Cc1ccccc1-n1cc(C(=O)N(C)[C@@H]2CCC[C@H]2S(C)(=O)=O)cn1
",2.21842,0.839243708213,3.342239863112898
"Cc1cc(NC(=O)NCCCSc2nc3ccccc3o2)no1
",3.42812,0.519530947962,2.3609083148796888
"O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCC[C@H]1C(=O)[O-]
",2.2829,0.7529433701880001,3.117950998741549
"COCc1ccccc1NC(=O)C(=O)NC[C@H](C)C#N
",1.04738,0.7963306407870001,2.668361243933173
"Nc1cccc(-c2[nH+]ccn2[C@@H]2CCOC3(CCC3)C2)c1
",2.8256,0.8562964090080001,4.570670191022463
"COC(=O)CCSc1cccc(NC(=O)N2C[C@H](C)CC[C@H]2C)c1
",3.9941,0.621509185406,2.992413094681078
"CC[NH2+][C@@H]1[C@@H](Sc2cccc(OC)c2)CCC1(C)C
",2.9278,0.889255984904,4.189274018999929
"CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1
",3.8308,0.860780832359,2.9546328057151765
"C[C@@H]1CCC[NH+](CCNC(=O)NNC(=O)c2ccc3ccccc3n2)C1
",0.4936,0.613818124477,4.0304367652293465
"CCN(CC)C(=O)C[NH+]1CCC[C@H](c2c(-c3cc(C)no3)cnc3cc(C)nn23)C1
",1.63184,0.672572372447,4.548433598096636
"Cc1c(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cnn1-c1ccc(F)cc1
",1.78322,0.812429908692,2.697692538658945
"CCOC[C@H]1CC[NH+](Cc2c[nH]c(C(=O)OC)c2)C1
",0.2426,0.743789592353,4.6743963218543065
"Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccccc1N1CCCC1=O
",4.26272,0.797053120651,2.0649101723643373
"COc1ccc2c(CC(=O)[C@@H](C#N)c3ccccn3)coc2c1
",3.25538,0.71109694742,2.958921864872213
"CCCC[C@@H](C)NC(=O)[C@](C)([NH3+])CC
",1.0919,0.6726463972010001,3.835071553765516
"Cc1ccnc(NC(=O)c2ccc3nc4c(nc3c2)[C@H]2CC[C@@H]4C2)c1
",3.95022,0.745974020394,3.884561728698532
"O=c1c2nnc(-c3ccc(Cl)cc3)n2ccn1-c1ccc(F)cc1
",3.3397,0.551795862458,2.2149338073345
"Cc1ccccc1[C@H]1CN(Cc2c[nH]nc2-c2ccccc2F)CCO1
",4.09772,0.740578422312,3.070859685889092
"C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1-n1cncn1
",1.9007,0.8479301795980001,2.9658562135349698
"CN1C(=O)[C@@](C)(C(=O)N[C@H]2CCS(=O)(=O)C2)Sc2ccccc21
",0.8171,0.8078966168970001,3.377804367420838
"CCCN1C(=O)C(=O)N(CN2CC[NH+](C3CCCC3)CC2)C1=O
",-0.7122,0.559818465734,3.792523204926496
"Cn1cc(CNc2ncnc3c2CCN(C(=O)[C@H]2CCCO2)CC3)cn1
",0.9284,0.8901934627399999,3.1336720340672306
"CC(=O)N[C@@H](CC(=O)N[C@H](c1ccccc1)C(C)C)c1ccccc1
",3.7674,0.7834377844850001,2.6164905558983733
"C=CCOc1ccc([C@@H]2NC(=O)c3cc(OC)c(OC)cc3N2)cc1
",3.1227,0.7805795773749999,2.8617452063376057
"N#C[C@H]1CNCCN1C(=O)c1ccc(O)cc1O
",0.03538,0.668780494595,3.107274496911274
"S=c1sc(SCC2CCOCC2)nn1-c1ccccc1
",4.18199,0.598148666022,2.479477203474879
"C[C@@H](N[C@@H]1CC[NH+](C)[C@@H]1c1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
",2.5519,0.633609967109,4.267661033928917
"NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C=O)cc1
",1.9265,0.706685764544,2.007064272521486
"CCN1C[C@@H](CCN2CCOCC2)[C@H](c2ccccc2)C1=O
",1.9708,0.838038849024,3.1489847579524435
"CCOc1ncccc1CNC(=O)N1C[C@@H](C)C[C@@H](C)C1
",2.6678,0.924010078428,2.9362641843334494
"Cc1ccc2c(c1)CCN2C(=O)N[C@H]1[C@H]2CCO[C@@H]2C12CCC2
",3.02472,0.856414146474,4.254656678039602
"COc1ccc(N(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(=O)c2ccco2)cc1
",2.8437,0.584420463667,3.25321582042835
"Cc1ccccc1NC(=O)NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1
",2.65352,0.538168209313,3.48515073802888
"COc1ccc(C)cc1[C@@H](C)Nc1nc(C(C)C)ns1
",4.1516199999999985,0.8639069802060001,2.8464731320450625
"COc1cccc(C[NH+]2CCC([C@@H](O)c3ccc(F)cc3)CC2)c1OC(C)C
",3.15,0.7553294822579999,3.7452284344719935
"Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCC(C)CC1)CS2
",1.53212,0.7454135753,3.2539469521077216
"C/C(Cc1ccccc1)=N/NC(N)=S
",1.4382,0.452321569278,2.140537390425866
"O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3ncccc3c2)cc1
",2.9438,0.580034101385,1.9119194179442476
"C[NH+](Cc1csc(-c2ccc(C(N)=O)cc2)n1)C[C@H]1CCCO1
",1.1027,0.843188569096,3.861576195592667
"Fc1ccc(C[NH2+][C@@H]2CCOC3(CCOCC3)C2)cc1
",1.6173,0.920780009956,4.359792862914641
"Oc1ccccc1CN1CCOC[C@H]1c1[nH]cc(-c2cccnc2)[nH+]1
",2.1699,0.767474271898,3.780372394414089
"Cc1ncsc1-c1nc(-c2ccc(O)cc2)no1
",2.87412,0.7597887675920001,2.3842056626783066
"O=C(CSc1ccccc1C(=O)NC1CCCCC1)NCC1CCCCC1
",4.5377,0.644851715418,2.0899319988389937
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ccc[nH]2)C1
",-0.1899,0.6734420639540001,4.381076366498633
"C[NH2+]CCC(C)(C)c1ccc(OC)cc1
",1.5561,0.787595339188,2.9920933439446302
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@H](C#N)C(C)C
",2.26442,0.8891451905650001,3.5382530389098115
"Cc1ccc(N2CC[C@@H](NC(=O)N(C)Cc3c(C)noc3C)C2=O)cc1
",2.54676,0.911339016844,2.8930748680753275
"C[C@@H](Nc1cccc(CN2CCCCC2=O)c1)c1nc(C(C)(C)C)no1
",4.0527,0.842904922906,2.9119312958940835
"COc1ccc(-n2cnc3c(C)nc(Nc4cccc(C)c4)nc32)cc1
",4.18454,0.577265716124,2.229877489463661
"COc1cc(C)c(C(=O)N[C@@H]2CCCC2(C)C)cc1OC
",3.32072,0.90885627175,2.7137928451976823
"CC(C)C[C@H](C)[NH2+][C@H]1CC(C)(C)OC1(C)C
",2.3305,0.785974404656,4.7451212445474145
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(Br)c2)s1
",4.10324,0.494352564193,3.1448375432179905
"Cc1nccn1-c1cccc([C@H]2CCC[NH+](C)C2)n1
",0.96782,0.882369349315,4.4003029885209735
"COCC[C@H](C)NS(=O)(=O)/C=C/c1ccc(Br)cc1
",2.7642,0.8198114479620001,2.8420321919586686
"O=C([O-])CC1(NC(=O)c2c[nH]c3ccccc23)CCC1
",0.9604,0.880803893839,2.7339245866002297
"CN(CC[NH+](C)C)C(=O)CCCn1cncn1
",-1.3388,0.67819483052,3.576038103935482
"CC1(C)C[C@@](Cc2ccccc2)(C(=O)[O-])CCO1
",1.5544,0.82149332114,3.2735418815266586
"O=C(Cc1ccsc1)Nc1nnc(-c2ccccc2)s1
",3.4478,0.785792555414,2.059964556799521
"C[C@H]1OCC[C@H]1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",1.0856,0.824226108048,3.0708880254570627
"C[C@H]1Oc2ccccc2C=C1/C=C/C(=O)N[C@H](C(=O)[O-])c1ccccc1
",2.0145,0.842847987507,3.5359397922563733
"[O-]/C(COc1ccc(Br)cc1)=N\c1nc(C[NH+]2CCOCC2)cs1
",0.79,0.572073613832,4.07177192486914
"CC(=O)N1CCC(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)CC1
",0.99198,0.804009305183,2.3262031459441666
"CCc1noc(CC)c1CNC(=O)[C@H](C)Oc1cccc(C#N)c1
",2.75478,0.839911314192,3.0323992503399166
"C[C@H](c1cccnc1)N(C)CCS(=O)(=O)c1cccc(C#N)c1
",2.41998,0.813493567821,2.864692363123962
"COCCNC(=O)C[C@H](NC(C)=O)c1ccccc1
",1.0165,0.7325039799840001,2.2660475151695643
"Cc1cc(Cl)ccc1NC(=O)CSc1ncnc2ccccc12
",4.32242,0.54228554063,1.9247488638829235
"O=C(C[C@@H]1SC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O)Nc1ccc(Cl)cc1
",4.3901,0.605549631597,2.761433869259351
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(N2CCCCC2=O)cc1
",4.0291,0.64255853585,2.166305913993199
"C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)COc2ccccc2)C1
",3.47,0.6536887715899999,2.9280611675602106
"COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(F)cc2)cc1
",4.8743,0.397209509977,2.0827774810140536
"CCCc1cc(C(=O)N2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)no1
",2.7722,0.607552680554,2.6176551022037966
"Cc1ccc(-n2cc(C=O)c(-c3ccoc3)n2)cc1Cl
",3.90662,0.6633052782159999,2.475063973529089
"OCCN(Cc1ccccn1)Cc1ccccc1Br
",2.8386,0.8824891340659999,2.0513969155524894
"Cc1ccc(NCCCc2nc(C(C)C)no2)c([N+](=O)[O-])c1
",3.45432,0.46785151146,2.3320739246520787
"COc1ccccc1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
",4.7544,0.556552359684,2.0257582345122955
"CC(=O)N1CC[C@H](c2ncc3c(n2)CCN(C(=O)C2=NNC(=O)CC2)C3)C1
",-0.0369,0.809273817774,3.3697223394506866
"Cc1oc(-c2ccc(OC(C)C)cc2)nc1CS[C@@H]1N[C@@H]2C(=O)N=CN=C2N1c1ccccc1
",4.39942,0.518358788169,3.957121825017589
"Cc1ccc(CCNC(=O)c2cccc(Cl)c2)cn1
",3.01592,0.921197169573,1.7445822768578516
"CC(C)[C@@H]1C(=O)NC(=O)C[C@@H]1c1c[nH+]cn1C1CC1
",1.0394,0.838466491401,4.699356479645233
"CCOc1ccc([C@@H](C)N[C@@H]2CCc3[nH]ncc3C2)cc1[N+](=O)[O-]
",2.9247,0.621787307256,3.36270182636204
"C[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(CC(N)=O)c2ccccc21
",1.2251,0.810263058295,2.995662605587812
"N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O
",-0.20582,0.7271669992280001,2.5638717591280624
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)C(=O)Nc1cccc2ccccc12
",3.7986,0.668316810958,3.521779444818628
"CCC(C)(CC)[NH2+]CC(=O)NC1CCC2(CC1)OCCO2
",0.9304,0.7781255771009999,4.11282622199038
"CCNC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2
",0.9524,0.752802328974,4.70417145827544
"O=C(CNC(=O)c1ccccc1)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2
",2.8323,0.810273567353,2.575928297291501
"Cc1nc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3Cl)nc(-c3ccco3)c2s1
",4.36692,0.49269086487,2.5158096868242983
"CC(C)[NH2+]CCO[C@@H]1CCO[C@]2(CCSC2)C1
",1.0295,0.760357466665,5.3934188625915365
"CCOC(=O)c1cnc2nc(C(F)(F)F)nn2c1-c1ccccc1
",2.9868,0.6809498973289999,2.430884927985426
"Cc1cccc(Cl)c1NC(=O)Oc1ccc(Cl)cc1
",4.912719999999998,0.8177680403030001,1.7500904529584798
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N[C@H]1CCc2cc(F)ccc21
",2.3655,0.883298806648,3.4371560081523453
"COc1cc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc(OC)c1
",3.365,0.738989232453,3.4644752429740735
"CCOc1ccc(N[C@@H](C)c2ccc(C)c(C)c2)cn1
",4.27024,0.844735751516,2.4481122729042024
"Cc1cccc(OCCN(C)C(=O)c2sc(C)nc2C)c1
",3.21936,0.838420827982,2.122222930776997
"O=C(Nc1nc2ccccc2s1)[C@H](c1ccccc1)n1cccc1
",4.3259,0.57907303278,2.621285170684025
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1cc(F)cc(F)c1
",1.6731,0.861546008028,4.6431026905882
"Cc1cc(=O)c(C(=O)NCC2CCCC2)nn1-c1ccccc1F
",2.60002,0.935043240225,2.1819742067049517
"CCN(CC)C(=O)Cn1cc(Br)c(=O)[nH]c1=O
",0.1675,0.8832934969600001,2.433475812609787
"O=C(Nc1ccccc1O)c1cccc(N2CCCC2=O)c1
",2.7713,0.850741940787,1.8437343461977476
"N#Cc1cccc(NC(=O)CS[C@@H]2N=C3C=C(c4ccccc4)N=C3C(=O)N2Cc2ccccc2)c1
",4.49268,0.503507344964,3.407239521042001
"CCOCc1ccc(CNc2c(F)c(F)nc(F)c2F)cc1
",3.7866,0.631045441503,2.423485778372129
"CCc1cc(=O)[nH]c(-c2cccc(NCC(=O)Nc3ccc(C)c(C)c3)c2)n1
",3.66674,0.596125134297,2.3385158211962547
"CC(=O)N(C)c1cccc([N-]S(=O)(=O)c2ccc(C)s2)c1
",3.43332,0.847323641769,3.4101375475576754
"CCC[NH+]1CCC[C@@H]([C@@H](C)NCC(=O)OC)C1
",-0.1576,0.657683114127,4.912793509276655
"Cc1nc(C)c(-c2nc(-c3cccc(C(=O)NC(C)C)c3)no2)s1
",3.61514,0.763081718331,2.2875772356777317
"COc1ccc([C@H](NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1
",4.4156,0.686260323997,2.5070545835653166
"Cc1cc(OCC(=O)Nc2ccccc2C)nc(N2CCCCCC2)n1
",3.49134,0.870296050915,2.0887833356175065
"O=C(NC1CCCCC1)N[C@H]1CCCC[C@@H]1CO
",2.1694,0.724924227476,2.867500476905532
"CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc(Cl)cc1
",4.3985,0.7115478976180001,2.8930999449984043
"C[C@@H](NC(=O)NC1CCN(c2cccc(F)c2)CC1)c1cccc(C#N)c1
",3.72658,0.841725064665,2.6101295322578792
"C[C@H](Br)C[C@H](C)[C@@H]1CCc2cccnc21
",3.921,0.731703484456,3.79703266723604
"C[C@@H]1C[C@H]1c1ccc(C[NH+](CC(=O)N[C@@H]2CCCCNC2=O)C2CC2)o1
",0.7352,0.6826199485969999,4.685828842148093
"COC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1CC(C)C
",3.4686,0.428364048019,2.696249295506096
"CC(C)n1cc(C(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccc(F)cc3)C2)cn1
",4.013,0.715983179074,2.9963869617358685
"CC1(C)CCC(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)CC1
",4.5497,0.764413436701,2.2589006402936533
"COC(=O)C(C)(C)NC(=O)[C@@H](C)Oc1ccc(Cl)c(Cl)c1
",2.8285,0.835506748556,2.6177617962466333
"COCCN(Cc1ccco1)C(=O)c1cc2c([nH]c1=O)CCCC2
",2.1355,0.8834971944869999,2.5300421685385146
"COc1ccccc1N1CCN(C(=O)CN2CCN(c3ccccc3F)CC2)CC1
",2.3051,0.754974891565,1.990606658732883
"Cn1c[nH+]cc1COc1ccc(CO)cc1
",0.9105,0.843045301861,3.2446541609670616
"O=C1CCCN1[C@H]1CCC[NH+](Cc2ccc(-c3cccnc3)o2)C1
",1.5113,0.935405838792,4.190968625801208
"Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1
",3.2547200000000003,0.6765917655820001,2.040501422935593
"CCOC(=O)c1c(NC(=O)c2ccc(SCC)cc2)sc(C)c1C
",4.90594,0.5601846923780001,2.1034460907033057
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1
",2.19848,0.8385009402060001,2.5802409221207583
"CC(C)(C)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
",4.4339,0.438410788166,2.3069383854586403
"CSCC[C@@H](C(=O)/N=c1\[nH]c2ccccc2s1)N1C(=O)c2ccccc2C1=O
",3.0746,0.646475991483,3.2934060001974057
"CCc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CCc2cnn(C)c2)cc1
",0.8220000000000001,0.684331428825,4.0050485178296205
"COc1ccccc1O[C@H](C)C(=O)c1c(C)c(C#N)c(=O)n([C@H](C)c2ccccc2)c1[O-]
",3.3701,0.52121201563,3.4672263118679183
"Cn1cc(CCC(=O)NC2CCCCC2)c(-c2ccccc2)n1
",3.4686,0.898919847595,2.0709264549485766
"Cc1cccc2c1ncn1c(=O)n(CC(=O)Nc3ccc(F)cc3)nc21
",2.13042,0.615328538595,2.23620183873601
"CC(C)Oc1ccc(CNC(=O)[C@@H](C)Oc2ccccc2)cc1F
",3.6966,0.818179370671,2.2983526372515115
"O=C(Cc1ccon1)N[C@H](c1ccc(F)cc1)[C@H]1CCCO1
",2.3927,0.921334563972,3.2513684117985973
"Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)[C@@H]1CCCc2ccccc21
",3.778480000000001,0.691853016102,3.264161900325602
"COc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c2c1C
",4.01816,0.439624701907,3.1580092935585564
"COc1ccc(OCC(=O)N2N=C3CCCC[C@@H]3[C@]2(O)C(F)(F)F)cc1
",2.7133,0.878150968353,3.3593300729216558
"O=C(CN1CCSC1=O)Nc1ccc(N2CCCCCC2)cc1
",3.1743,0.906217128252,2.0891537798624693
"Fc1cccc([C@H](CCl)Cc2ccccc2)c1
",4.3908,0.674313458317,2.299254425130401
"CC(C)(C)c1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)n[nH]1
",3.8186,0.571649646501,2.836488379033785
"O=C(Nc1ccc(Cl)cc1)n1nc(-c2ccncc2)oc1=S
",4.00119,0.6925493189640001,2.4328398407032403
"Cc1noc(C)c1C[NH2+][C@@H]1C[C@H](C)CC[C@@H]1C
",2.1795400000000003,0.8780314956569999,4.54074146345014
"Cn1cc[nH+]c1CN(CCO)C(=O)c1ccc2ncsc2c1
",1.0836,0.775459096851,3.520321159384558
"Cc1nn(-c2ccccc2)c(Cl)c1C[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",1.6166200000000002,0.89960822543,3.9759561250045734
"O=C(c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21)N1CCOCC1
",4.1246,0.769027572294,3.3567453938184544
"COc1ccccc1CCNC(=O)C[NH+](C)[C@@H]1CCC[C@H](C)C1
",1.4473,0.806767125921,3.965376447356929
"CCCS(=O)(=O)[N-]c1ccc(Nc2nccn(CC)c2=O)cc1
",2.7518,0.8346510422419999,3.360940253743065
"COc1cc([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)ccc1OCC(=O)[O-]
",-2.2084,0.676522446641,4.3706681498447315
"Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)c1C
",3.92304,0.7812047846979999,3.1437661955827783
"CC1CCC(N(C(=O)c2csnn2)[C@H](C(=O)NCc2ccccc2)c2cccnc2)CC1
",4.0117,0.5678215104950001,3.035584416292962
"COc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
",4.863,0.5023255817019999,2.90322072050914
"Cc1nnc(SCC2(CS)CCC2)o1
",2.57022,0.635719939772,3.2448711182365173
"O=C(Cc1cccc(F)c1F)N(C[C@H]1CCCO1)c1ccncc1
",3.1145,0.8338924591150001,2.8396014267488425
"CCOc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1
",2.7352,0.637373024969,2.4117740777697416
"CCCNC(=O)[C@H]1CCCN(C(=O)[C@H]2COc3ccc(F)cc3C2)C1
",2.1416,0.910193731057,2.956762572614052
"CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2[C@H]1c1ccccc1F
",4.8555,0.476046441114,3.1845900880405704
"Cc1cscc1[C@@H](O)Cc1cc(Cl)ccc1Cl
",4.6394199999999985,0.832962379066,2.97814379351278
"COC(=O)[C@H](Cc1ccco1)C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",-0.0628,0.6061551407060001,4.836652086669861
"Cc1ccc(-c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCCCC3)cc2)cc1
",2.39312,0.8734240842569999,2.4276613124352107
"Cc1nc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)sc1C
",3.11024,0.5514685665619999,2.725022693295287
"COc1cc(CNC(=O)c2ccc(OC)c(F)c2)ccn1
",2.1679,0.919480180718,1.879895250158377
"Cc1nn(C)c(Oc2cccnc2)c1CN1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",1.41482,0.895862833485,4.763346162583707
"COc1ccc2c(c1)CCC[C@H]2CC(=O)O[C@@H](C)[C@@H]1CCOC1
",3.4734,0.7628546251989999,3.4701319287985646
"CC1=C/C(=N\NC(=O)[C@@H]2COc3ccccc3O2)CC1
",2.0387,0.841999277255,3.1464034816954123
"CCC[NH+]1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1
",0.8086,0.8751601764620001,3.4643202913022826
"O=C(Nc1ccc2ccccc2n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
",3.4983,0.587581762746,2.29562724626917
"Cc1ccc(NC(=O)N2CCCC[C@@H]2C(=O)[O-])cc1
",1.13132,0.878177189516,2.6772338722087525
"C[C@H](C(=O)NCc1ccccc1)[S@](=O)Cc1ccc(F)cc1
",2.7793,0.8845100174339999,2.753996211116215
"COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1
",3.66454,0.718666427148,2.1755872570170536
"COCCCNC(=O)C(=O)Nc1ccc2oc(C(C)C)nc2c1
",2.0424,0.630517473474,2.2783181383584488
"CCC[NH2+][C@@H](Cc1ccccc1OC)[C@@H]1CSCCS1
",2.4283,0.8371514180040001,4.327379973013888
"CC[NH+](CC)CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1
",1.4855,0.6910375193289999,3.939568534460117
"Cc1ccc2c(C(=O)CNC3=[NH+]CCS3)c(C)[nH]c2c1
",0.74044,0.7426625620460001,3.5846996010594534
"CC[C@@H]1CCCC[C@]1([NH3+])Cc1nc2ccccc2n1CC
",3.1796,0.908254286841,3.689756896197855
"Cc1cc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cs1
",0.00572,0.622635940586,4.84092134261316
"CCOC(=O)/C(C#N)=C1/SCC(=O)N1c1ccc(OC)cc1
",2.07328,0.482311142827,2.5104464341098343
"O=C(C=C(C1CC1)C1CC1)NCC(=O)Nc1ccc(F)cc1
",2.6268,0.791153884836,2.3164096119156348
"CC[C@@H](c1ccc(F)cc1F)N1CC[S@@](=O)C(C)(C)C1
",3.2588,0.8399340397930001,3.8521016352596886
"CCn1c(Sc2cc(C)nc(COC)n2)nnc1-c1ccccc1
",3.36102,0.628497497388,2.4310642421171096
"CC[C@](C)([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1
",0.9439,0.6115634691049999,3.1337204219906845
"CCc1nn(C)cc1C(=O)N[C@H]1CCc2ccccc21
",2.3998,0.930026420272,2.780561376432253
"c1cncc(-c2n[nH]cc2C[NH+]2CCC(C3CCOCC3)CC2)c1
",1.6932,0.905693215467,3.9349328039900175
"Cc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=O
",2.03352,0.780377353892,2.4616057695147333
"COC(=O)c1ccc([C@H]2SC[C@@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1
",3.349,0.571911336019,3.3276038255204075
"[NH3+][C@H]1C=C[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CO3)C1
",0.1426,0.6869385669329999,3.947165467918257
"O=C(NCCNC(=O)c1ccccc1)N[C@@H](CO)c1ccco1
",1.0422,0.5807132726659999,2.5689533334036816
"CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C[NH+]1CCC[C@H](O)C1
",1.1983,0.651044747715,4.158611012751637
"C[NH2+][C@@H](Cc1cccc(F)c1F)c1ccc(OC)cc1Cl
",3.1038,0.890315328925,3.360079582598213
"COc1ccc(CNC(=O)[C@H]2CCCN(c3nc4cc(Cl)ccc4[nH]3)C2)c(OC)c1
",3.7663,0.606010103772,2.7621812181477097
"CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[nH]1
",3.03042,0.462677871971,2.5799566522904573
"Cc1ccc(-n2nc(C)c(CC(=O)N3CCOC[C@H]3CCO)c2C)cc1Cl
",2.60326,0.847865254163,2.999758263526612
"Cc1ccccc1-c1nc(C(=O)Nc2cccc(C)c2C(N)=O)cs1
",3.77814,0.7276307371590001,2.118630576835983
"Cc1noc(CNc2ccccc2Oc2ncc(Cl)cc2Cl)n1
",4.48422,0.698675122579,2.3711782345122963
"O=S(=O)(CCC1CC1)N(CCO)c1ccc(Br)cc1
",2.3777,0.8236733596410001,2.3959661032878308
"Cc1ccc(NC(=O)[C@@]23CC[C@@](C)([C@@H]2Br)C3(C)C)cc1Cl
",5.17672,0.687037632984,4.1956660050695405
"c1cnc(Oc2cccc(C[NH2+]CC3CC[NH2+]CC3)c2)nc1
",0.3057,0.82511990006,4.130165315228714
"COc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+](C)Cc1nnc(C)n1C
",0.82742,0.820130374545,3.833927322359255
"CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cc(C)cnc12
",1.74092,0.8268683426860001,3.0029358749093773
"Cc1cc(C)n(CC(=O)N2CCC(CCC(=O)NC[C@@H]3CCCO3)CC2)n1
",1.81394,0.792896752314,2.828670391398738
"CC(C)CN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(C)C
",3.0067,0.796351579128,2.2208693546979035
"CC[NH+](CC)[C@](C)(C(=O)[O-])c1cc(F)c(C)cc1F
",0.16302,0.850391221415,4.396962061539637
"Cc1cnc(CNC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)s1
",3.96182,0.8416297277629999,2.8652494711121275
"CCC[NH2+][C@H]([C@@H]1CCO[C@]2(CCOC2)C1)[C@@H]1CSCCO1
",1.0461,0.834491547923,5.750908880978075
"C[C@@H](NC(=O)c1ccc(Br)s1)c1cccs1
",4.0631,0.8753655565330001,2.6143161616523063
"Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c(C)c1
",3.98146,0.648011623019,2.0808822366972084
"C[C@@H](NC(=O)N[C@H]1CC=CCC1)[C@H](O)c1ccc(Cl)cc1
",3.1698,0.737571993307,3.3270445471470267
"CC(C)[C@H](Nc1ncc(Br)cn1)c1ccccn1
",3.4433,0.920040033619,2.9908080896714555
"COc1ccc(N[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c(OC)c1
",3.0511,0.583673919736,2.381780394052523
"CC(C)N1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1
",1.7506,0.634279735928,2.521096396568689
"CCCCS[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1
",0.1929,0.704228035396,4.670786563425136
"Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.90892,0.704250307167,1.951478428342586
"CC(C)(C)CC(=O)N1CCC([NH2+]C[C@](C)(O)CN2CCOCC2)CC1
",0.0602,0.725629355077,3.8880914308418215
"COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1
",3.0768,0.572038834542,3.6684101106931037
"COc1cccc(C(=O)/N=c2/sc3c(C)ccc(OC)c3n2C)c1
",3.30652,0.720837097183,2.307778154162234
"Cc1cc(/C=C(/C#N)C(=O)/N=C2\[N-]CCS2)c(C)n1C[C@@H]1CCCO1
",3.19402,0.60292872965,4.318873483694052
"CCc1noc(-c2ccc(CCNC(=O)[C@@H]3CN(CC)CCO3)cc2)n1
",1.6784,0.81766118954,2.8300537911522508
"O=C(NC[C@H]1C=NN=C1c1ccccc1)C1=CN(C2CCCCCC2)NN1
",2.0965,0.7001631075300001,3.8282451866035343
"O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccccc1[N+](=O)[O-]
",3.5788,0.289636757218,2.532166852526281
"C=CC[C@H](Nc1ccccc1)c1cc(OC)ccc1OC
",4.4331,0.7295376208550001,2.474600537505374
"C=C(OCC)n1nc2ccccc2n1
",1.896,0.6963616277529999,2.7439202010767545
"CNS(=O)(=O)c1cc(C(=O)NC2[C@@H](C)CCC[C@@H]2C)ccc1F
",2.2883,0.883009527025,3.080954810526121
"Cc1ccccc1C[NH+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
",2.16812,0.551085572597,3.413873267009328
"O=C(CCNC(=O)c1cc2scnc2[nH]1)Nc1cccc(Cl)c1
",3.0364,0.654568212819,2.422602010736071
"CN(CC(C)(C)O)S(=O)(=O)c1cc(N)ccc1Br
",1.4227,0.8226643831899999,2.569878302246096
"C[C@H]([NH2+]Cc1cn(CCC(N)=O)c2ccccc12)c1ccc(Cl)cc1
",2.9947,0.664300492551,3.3530262464242786
"COC(=O)C1(N(C)C(=O)[C@@H](C)n2c(=O)oc3ccccc32)CCCCC1
",2.4898,0.7818160065790001,3.2245402526907117
"CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cc(N)ccc1OC
",3.38192,0.786085081321,2.3354901996624235
"CC(=O)Nc1ccc(F)c(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)c1
",4.1346,0.822584556085,2.8272412636177404
"CCc1[nH]c(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c(C)c1C(=O)OC
",2.66362,0.628821341301,2.7230341522904564
"C[C@H]1CN(Cc2noc(C(C)(C)C)n2)C[C@@H](C)S1
",2.6929,0.82193465353,3.6223293140025
"Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1
",4.57324,0.634653945299,1.757912544662663
"CCOc1ccccc1[C@@H](Cl)[C@H](C)c1ccncc1
",4.5639,0.7133772440009999,2.9516245269825094
"O[C@H](c1ccc(Cl)s1)[C@H]1CCc2ccccc2C1
",4.24,0.836046434277,3.050844855603754
"CCc1cccc(Oc2cccc(F)c2C(N)=S)c1
",3.8146,0.835143674906,2.010285808546288
"COCCOC[C@@H]1CC[NH+](C2CCCCC2)C1
",0.8869,0.7097654958249999,4.56739570376009
"CCN(C(=O)c1cn(Cc2ccccc2)c2ncccc12)c1ccccc1
",4.7513,0.495101481263,2.1040270329188377
"CS(=O)(=O)CC[NH+](Cc1ccc(N2CCCCC2)cc1)C1CC1
",1.2688,0.824125187017,3.671751719632837
"CCc1nnc2sc(CCn3nc(C)c([N+](=O)[O-])c3C)nn12
",1.7124400000000002,0.527278646927,2.8317952361274887
"Cc1cc(=O)[nH]c(NCCN2C[C@@]3(CCOC3)CCC2=O)n1
",0.51932,0.8634226562899999,3.983267960563936
"COCCc1noc(CN2CCC[C@H](c3cc(C)[nH]n3)C2)n1
",1.66962,0.881374610284,3.1756074377215
"COC(=O)C1=C(C)C(C(=O)C[NH+](C)Cc2ccc(Cl)cc2)=N[C@H]1C
",1.2564,0.7956600680760001,4.32754270697464
"CCCN1C(=O)CCc2cc(NCc3ccccc3)ccc21
",3.9879,0.8724254134720001,1.928351962955988
"CN(C)c1ccc(C(=O)NCCCC(=O)[O-])cn1
",-0.5925,0.7101882278380001,2.596746352208553
"COc1ccccc1NC1CCN(c2ncnc3sc(C)cc23)CC1
",4.08922,0.73615328331,2.313683269896348
"O=C1NCCCc2[nH]c(-c3ccccc3-n3ccnc3)nc21
",1.9384,0.7622237468690001,2.7533186234589446
"CCN1CC(=O)Nc2cc(C(=O)Nc3cccc(OC)c3)ccc21
",2.7259,0.902165763533,2.1256733017275757
"CCCN[C@H]1[C@H]([NH+](C)CC(C)C)CCC1(C)C
",1.7139,0.7293579778470001,4.9791219544485035
"CC[NH+](CC)[C@H]1CCN(C(=O)NCc2nc(C)c(C)o2)C1
",0.5000399999999999,0.8481378041230001,4.155550670131368
"O=c1c(-c2ccccc2)coc2c(C[NH+]3CCCCCC3)c(O)ccc12
",3.1245,0.753013048033,3.3517201777227688
"CCOc1ccc(NC(=O)[C@H](C)[NH+]2CCCN(C(C)=O)CC2)cc1
",0.5494,0.8426619541429999,3.7987882955995618
"CC(C)Cn1cc[nH+]c1CNC(=O)NCc1ccc([C@@H]2C[C@@H]2C)o1
",2.674,0.815187745106,4.207636286414717
"O=C(CCn1ccnc1)N[C@H]1C=C[C@H](C(=O)[O-])C1
",-0.916,0.7161928977709999,4.017314538861674
"O=S(=O)(c1c(F)cccc1F)N1CCN(S(=O)(=O)N2CCCCC2)CC1
",1.0018,0.7539624195199999,2.3057448740790445
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",3.4065199999999995,0.550337318848,2.801459103865769
"Cc1cc(N)c(S(=O)(=O)N[C@H](C)CC(C)C)cc1C
",2.5985400000000003,0.8141083360150001,2.705176818211537
"COc1ccc(C(=O)OCc2cc(C)cc(C)c2)cc1S(N)(=O)=O
",2.31644,0.8370482396250001,2.000456235942682
"CC[NH+](CC)C[C@@H](C)NC(=O)[C@@H]1CCC[NH2+][C@@H]1C
",-1.2223,0.5788074218779999,5.694440092163442
"C[C@@]1(CO)CCC[C@@H]1NC(=O)NCc1cc(F)ccc1CS(C)(=O)=O
",1.7206,0.7139952433750001,3.508698312847306
"C[C@H](NC(=O)c1ncoc1-c1ccc2ccccc2c1)c1cccnc1
",4.3808,0.571615041846,2.7117669733384844
"COC(=O)c1ccc(Oc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])cc1
",4.0984,0.328475421398,2.2993213908165093
"Cc1cccc(N(CCC(N)=O)C(=O)[C@@H](C)[NH+]2CCCCCC2)c1
",1.05082,0.828712389148,3.8541064834053587
"COc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(Br)cccc3s2)cc1
",3.4798,0.641137654691,2.2085257416711475
"O=C(NCCC(=O)N1CCOCC1)C1CCN(c2ncnc3ccccc23)CC1
",1.2113,0.826009977993,2.231463111566475
"CCCn1nc(C(=O)Nc2ccc(C)c(C)c2)ccc1=O
",2.52244,0.937058641761,1.92927438966294
"N#Cc1ccc(S(=O)(=O)Oc2cc(Cl)ccc2C(N)=O)cc1
",2.07828,0.862879195333,2.136955664879066
"Cc1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
",3.52892,0.406583456254,2.393085726074309
"CCC[NH+](CCC)[C@H]1CCC(C)(C)[C@H]1O
",1.2408,0.715406483768,5.11812447149268
"O=C(NCc1cccs1)NNC(=O)[C@H]1CCCO1
",0.7575,0.7205684216949999,2.7759628756094994
"CCOC(=O)[C@@H](F)[C@H](O)c1ccc2c(c1)OCCO2
",1.3924,0.846404355588,3.1504989827154564
"CCc1nn(C)cc1NC(=O)Cn1c(CSC)nc2ccccc21
",2.8339,0.742180755201,2.5511187768406973
"CC(C)CC[C@](C)(O)CNC(=O)C(=O)N1C[C@@H](C)Oc2ccccc21
",2.1039,0.802168899069,3.4333691273269444
"CC(C)CNC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
",2.4167,0.703002316947,3.512612560042641
"CCc1ncc(CN(C)C(=O)c2c(C)nc(-c3ccco3)nc2SC)s1
",4.05802,0.451218732894,2.8682800690210897
"CCC[NH2+][C@@H]1CCC[C@@H]1CC[NH+]1CCC[C@H](CC)C1
",1.2235,0.701187325289,5.942811886591174
"COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1OC
",3.0165,0.795019056704,2.3101248463512523
"C[C@@H]([C@@H](C)O)[NH+](C)[C@@H]1CCC[C@@H]1C[NH3+]
",-1.319,0.549733924378,5.980082524892775
"CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1
",1.4841,0.9285754403,1.8733989435245169
"COc1ccc2c(c1)CCC[C@H]2C/C([O-])=N/S(=O)(=O)c1cccnc1
",2.0479,0.604490874017,3.3239707751350043
"O=C(C=C1CCSCC1)NNc1ccc(F)c(F)c1F
",3.0004,0.506896618369,3.1194855756112174
"COc1cc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc(OC)c1OC
",2.59952,0.700138499067,2.4116487202328933
"c1nnc([C@H]2CCC[NH2+]C2)o1
",-0.4896,0.616845016996,5.0845313792445594
"COCCn1cc(NC(=O)N[C@H]2CCCC[C@H]2C(C)(C)C)cn1
",3.2559,0.8598678500460001,3.1767574237395197
"Cc1ccccc1-c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)[O-]
",2.5046,0.543457960579,2.547083955569926
"CCOc1cc(NC(=O)[C@@H]2CCCN2C(=O)C2CC2)ccc1OC
",2.4334,0.8685033524200001,2.3196819139449687
"CN(C)C(=O)COc1cccc(NC(=O)C=C2CCSCC2)c1
",2.5455,0.83934134602,2.673187346938331
"COc1ccc(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1C
",2.07792,0.897363031075,4.864226194517457
"CCCN[C@@H](c1cc(Cl)ccc1OC)C(C)(C)[NH+](C)C
",2.3124,0.8090798331029999,3.5961030462817685
"c1ccc(CN(Cc2cccn2-c2ncccn2)C[C@H]2CCCO2)nc1
",2.8435,0.651752987273,3.014383447956984
"Cc1ccc(C(=O)NCC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1
",2.96212,0.875361352781,2.795594401434027
"C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCS(=O)(=O)CC1
",1.0222,0.916152450561,2.6289062055215684
"COc1ccc(C(=O)N(C)C)cc1NC(=O)C1CCOCC1
",1.7621,0.927007994123,1.9755536220039056
"Cc1cc(NC(=O)NCc2cc(Br)ccc2F)n(C)n1
",2.95182,0.893439193665,2.196397473713116
"N#Cc1ccc(OCC(=O)Nc2nc(-c3cccc(Cl)c3)cs2)cc1
",4.35268,0.694445018101,1.9916973900227968
"CCc1ccccc1N1C[C@H](C(=O)NC[C@@H](C)Cn2cccn2)CC1=O
",2.2509,0.8310981603200001,3.0852063203229014
"CCc1cc(NC(=O)NC2CCC([NH+]3CCCCC3)CC2)n(C)n1
",1.484,0.788625991102,3.752214074893028
"C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OCC
",3.5293,0.508728163958,2.831193042196709
"CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
",4.79518,0.739602788914,2.8209496082000687
"CSc1ncccc1C(=O)Nc1nc(-c2ccccc2)c(C)s1
",4.48772,0.6796518882979999,2.0929208918549542
"COc1ccccc1NC(=O)CN1C(=O)C[C@H](C)C1=O
",1.0287,0.844831702783,2.3836289362408656
"NC(=O)[C@H]1COCCN1C(=O)c1cnn(Cc2ccccc2Cl)c1
",0.9111,0.902187311101,2.828136327398065
"Cc1ccc(C[NH+](C)C2CCN(c3cc(C)[nH+]c(C)n3)CC2)c(C)c1
",1.81308,0.927600182276,4.503856065337759
"CCCCO[C@@H](C(C)C)[C@H]([NH3+])c1ccccc1
",2.8109,0.7214560101,3.4433860278190096
"Cc1ccc(-c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)cc1
",3.26732,0.566745730796,2.235225786959848
"CC(C)=CC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1
",2.8299,0.862670793706,2.4129174866579177
"COC(=O)CCCN(C)C(=O)c1ccc(Br)s1
",2.5358,0.7820920823890001,2.2381538728104555
"C[C@H]1CCOCCN1C(=O)NCCCC[NH+]1CCCC1
",0.2657,0.728799291454,4.2257183358068175
"CCOC(=O)c1cc(C)sc1NC(=O)C[NH+]1CC[C@H]2CC[C@@H](C1)N2C
",0.92312,0.7724693629610001,5.125593620814014
"C[C@H](Cc1ccsc1)N(C)C(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",2.8497,0.699449226112,3.3452376037992977
"O=C(OCc1ccccc1)N1CCC(O)(CNc2ccccc2)CC1
",3.2622,0.8625118927259999,2.072026157146084
"C[C@@H](SC1[NH+]=c2ccccc2=[NH+]1)C(=O)N[C@H]1N=C2CCCC[C@@H]2S1
",-1.9639,0.618636422565,5.47443477000456
"[NH3+]C[C@@H]1CC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)O1
",2.0868,0.897951185414,3.5903127261573697
"CO[C@@H]1CCC[C@H](C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)C1
",4.38002,0.720504604845,3.589002043440757
"CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc([N+](=O)[O-])c1
",2.9011,0.53778876294,2.2105147641889342
"COC(=O)[C@H](C)C[NH+](C)Cc1ccc(Br)cc1
",1.2729,0.8401455418170001,3.996087984696544
"O=C(N[C@@H]1CCSc2ccccc21)C1=c2ccccc2=[NH+]C1
",-0.0956,0.8388291985609999,3.805248203254044
"CCCC[C@@H](CC)C(=O)N1CCOCC1
",2.0616,0.7024729945839999,2.4992142117012985
"CC(C)(C)c1ncc2c(n1)CN(c1ncc(C#N)c(N)n1)C2
",1.53818,0.8581690209209999,2.943304441676037
"O=C(CN1C(=O)c2ccccc2C1=O)OCc1nnc(-c2ccc(Br)cc2)o1
",2.8385,0.439267499744,2.2009271600472786
"COc1ccc(Nc2nc3ccc(F)cc3s2)cc1F
",4.3267,0.7475406643629999,1.9435878601687653
"O=C(COc1ccc(Cl)cc1Cl)NCC1(O)CCOCC1
",2.0299,0.8688132305040001,2.2720558759732388
"O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cnn(Cc2cccc3ccccc23)c1
",3.7642,0.649468325771,2.984745459609549
"CCOC(=O)C1([NH2+]C[C@H](O)c2ccc(C)cc2)CCCCC1
",1.85782,0.793744147977,3.626152978974602
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1[C@@H]1CCCC1(C)C
",-0.3917,0.721129168495,5.7064618623896175
"CCC(CC)C(=O)Nc1nc(C)c(-c2nc(-c3ccccc3)no2)s1
",4.54322,0.670127754117,2.343447985905786
"CC(C)[NH+]1CCC(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)CC1
",1.9714,0.800881883879,4.018162718577701
"CC[C@@H](C)NC(=O)N[C@H](C)c1cccc(Br)c1
",3.6078,0.8536924162180001,2.6037608943955384
"O=[N+]([O-])c1ccc2ncccc2c1
",2.143,0.492964310889,1.7678272759963516
"CC(C)(C[NH2+]Cc1ccc2c(c1)OCO2)C(=O)[O-]
",-0.7452,0.780876313092,3.682067118299608
"Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1[N+](=O)[O-]
",3.28232,0.67160956835,1.9375189284843335
"COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1c[nH]c2ccccc12
",4.7423,0.391384680157,3.1210860666585933
"C/C=C(/C)C(=O)N(C1CC1)[C@H](C)c1ccc(Cl)cc1
",4.3582,0.7175493853899999,2.94456739905926
"O=C(NC1(C(=O)NCC2CC2)CCCC1)[C@H]1COc2ccc(F)cc2C1
",2.332,0.847957239756,3.026690356640815
"Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@@H](C)C(=O)NCc3ccc(F)cc3)CC1)NC2=O
",2.70312,0.681668549452,3.8319480890809823
"Fc1cccc(F)c1-c1ccc(CN2CCC[NH+](C3CCOCC3)CC2)o1
",2.4944,0.887134231845,3.9597739207807496
"Cc1cc(=O)n(C)cc1NC(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1
",2.18462,0.9221747513200002,2.580566280087972
"CCC[NH2+][C@@H](Cc1[nH]cc[nH+]1)c1ccc(C)cc1F
",1.53352,0.8014059925560001,4.9660366298284915
"Cc1ccc(-c2noc(C[NH+]3CCC(NC(N)=O)CC3)n2)cc1
",0.26062,0.771403107212,3.4631530596871194
"C[C@H](CC[NH+]1CCN(c2ccccc2)CC1)NC(=O)N1CCC(N2CCNC2=O)CC1
",0.3693,0.625484210959,3.828696005290988
"CC(C)CC1(C[NH2+]C[C@H]2C[C@H]3CC[C@@H]2C3)CCCC1
",3.5925,0.7359980605959999,5.199570948541509
"Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2csc(-c3ncccn3)n2)C1
",3.92672,0.682830365548,3.257057072921654
"Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
",3.95432,0.342048847393,3.218118011030934
"Cc1ccsc1CNC(=O)CSc1ncn[nH]1
",1.58312,0.8150041844020001,2.5216471155925184
"CC(C)(C)OC(=O)N1Cc2ccsc2[C@H](C=O)C1
",2.7813,0.7306390977770001,3.390754603661666
"O=[S@@](Cc1csc(C2CC2)n1)Cc1ncn(-c2ccccc2)n1
",3.0501,0.6815377176340001,3.3362605247198296
"COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)cc1
",4.493,0.8603640364470001,2.0420307762321634
"CC[C@H](C(=O)NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1
",3.1075,0.80237919166,2.8521669733384867
"Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1
",2.2858400000000003,0.5828632785,2.7759247232098154
"CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1
",3.9978,0.547463907945,2.6838386087506283
"CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1
",3.9625,0.57541926158,2.118042965886604
"Cc1nn(C[C@H](O)CN2C[C@H](C)O[C@H](C)C2)c(=O)c2ccccc12
",1.1750200000000002,0.922339983459,3.2587303350365424
"C[C@](NC(=O)N1CCC[NH2+]CC1)(C(=O)[O-])C(F)(F)F
",-1.964,0.654566613407,4.797323091366954
"O=C1[C@H]2CCCCN2C(=O)CN1c1cc(F)cc(F)c1
",1.6925,0.7915048759409999,2.8318065036734335
"CC(=O)Nc1ccc(OC2CCCC2)cc1
",2.9664,0.8401518310639999,1.6685675388934822
"Cc1[nH]c2ccccc2c1C1=CCN(S(=O)(=O)N2CCC[C@H](C)C2)CC1
",3.54212,0.8734507631880001,3.077771437721898
"O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1cc(-c2ccccn2)nc2ncccc12
",5.5371,0.351497740894,2.4361227032647217
"NC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H](O)C2)cc1
",-1.2364,0.5852040419210001,4.025988082146135
"Cc1cc(F)ccc1NC(=O)C(=O)NCC[C@@H](O)C(C)C
",1.59582,0.7285082330310001,2.5640087792636166
"C[C@H]1CC[NH+](Cc2ccn(-c3ccccc3)n2)C[C@@H]1O
",0.6579,0.877244575873,4.416151645452965
"O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2ccccc21
",3.9849,0.757242256084,2.5738999047738425
"Cc1ccc(S(=O)(=O)[N-]c2ccc[nH+]c2N2CCC(C(=O)NC3CC3)CC2)c(C)c1
",3.00664,0.7570842888629999,3.73593447229863
"Cc1nc(C(=O)Nc2[nH]ncc2C#N)cs1
",1.2986,0.826115689465,2.8177207830406403
"CC(C)(CS)COc1cc(Cl)cc(Cl)c1
",4.3282,0.7639201002060001,2.648398118803918
"Cl[C@H]1CC[C@@H]([C@@H]2CCOC3(CCCCC3)C2)C1
",4.5234,0.59945618461,4.289044717675555
"C[C@H]([NH2+]C[C@H]1Cc2ccccc2S1)c1ccc(Br)cc1
",3.7905,0.861768667738,3.903916843040413
"O=C(Nc1nc2c(s1)CCCC2)c1cc(F)ccc1Br
",4.1758,0.844091925491,2.185511746808441
"C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O
",1.0685,0.7089173640109999,2.8067056509262507
"C[C@H](c1cccc(F)c1)N1CCN([C@@H]2CCN(C3CC3)C2=O)CC1
",2.2676,0.8485088228200001,3.096208161203669
"CCc1nn(C)c(OC)c1CNC(=O)c1cc([C@@H](C)CC)no1
",2.4226,0.846945991459,3.3395725142228634
"CC(=O)N(C)CC(=O)NCc1cccc(OC(C)C)c1
",1.5683,0.866776531171,1.9582363082119516
"COCc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)no1
",1.1183,0.8629693598839999,3.2082946293594112
"C1CO[C@H](C[NH+]2CCC3(CC2)OCCO3)C1
",-0.4128,0.7231454285109999,5.0332555787255115
"Cc1cnc(-c2nc(-c3ccncc3)no2)cn1
",1.89702,0.683385574429,2.3207808831762406
"CCOC(=O)[C@H](C)CSC1COC1
",1.3176,0.63974943041,3.2172702934556567
"CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
",3.63602,0.312014956662,2.2464010732207864
"O=C([O-])c1ccc(CNC(=O)c2ccccc2I)cc1
",1.5847,0.826929740255,2.194285575611218
"CCN1CCO[C@H](COc2c(C)cc(C(N)=[NH2+])cc2C)C1
",-0.13266,0.603884151105,3.3459756038183723
"COc1ccc(OC)c(-c2cccc(OC3CCN(C(=O)Nc4ccccc4OC)CC3)c2)c1
",5.4547,0.490209539263,2.172882662281729
"COc1cc([C@@H]2CC(=O)C3=C(C2)N=C(C(=O)OC(C)C)[C@H]3C)cc(OC)c1OC
",3.4553,0.664623733668,3.5459142148136884
"CN1C[C@H](c2nc(Cc3ccccc3)no2)CC1=O
",1.6061,0.845080855731,2.717763203255066
"O=C(NCCNC(=O)c1ccc2ncnn2c1)NCc1ccccc1
",0.9585,0.591300261822,2.229208454300984
"Cc1ccccc1C(=O)NCCc1nc(-c2cnccn2)no1
",1.80752,0.777578458545,2.1765767419749817
"CSCCCNC(=O)N[C@@H](C)c1cc(C)cc(C)c1
",3.4167400000000003,0.768062270238,2.5987978724320424
"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1
",1.2228,0.689071828755,3.9350189406447513
"COc1ccc(Br)cc1NC(=O)C(=O)N1CCC(C)CC1
",2.6547,0.827155123811,2.049747864463999
"C[C@H]1CC[C@H](O)[C@H](C2CCCC2)C1
",2.9737,0.654249173591,3.271494124695776
"C[NH+](C)CCN(C(=O)C[C@@H](O)c1ccc(Cl)cc1)C1CC[NH+](C)CC1
",-0.5863,0.626650003087,4.6443824007414864
"Cc1cc([N+](=O)[O-])cnc1NCCc1nc(-c2ccc(Cl)cc2)no1
",3.65622,0.514150726366,2.3533158082243126
"Cc1nc(S(=O)(=O)CCCc2cn[nH]c2)n(C2CCCCC2)c1C
",3.1347400000000003,0.856067061635,2.87400090353753
"O=C(Nc1nc2c(s1)CCCCC2)[C@@H]1C[C@@H]1[N+](=O)[O-]
",2.0157,0.524102279951,3.3623322192902036
"Cn1cc(-c2noc(-c3ccc4ccc(Cl)cc4n3)n2)cn1
",3.3387,0.557201115468,2.3781507610329093
"CC(C)n1nccc1NC(=O)C[NH+](C)[C@H]1CCS(=O)(=O)C1
",-0.8957,0.773287181511,4.465248758546034
"C[C@H](C(=O)NC(=O)NC(C)(C)C)N(C)Cc1cnccn1
",0.9212,0.874619873529,2.930771141900978
"COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)C1CCCCC1
",4.41136,0.672873006746,2.4203878418206752
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)C1CC1
",1.2192,0.894701153117,2.564113692765554
"COC(=O)c1ccc(S(=O)(=O)NC[C@H](C)[NH+]2CCCC[C@H]2C)cc1
",0.5973,0.746571883009,4.068235449325241
"O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)N[C@@H]1CCCc2ccccc21
",3.2422,0.259736733191,3.013358572189018
"C[NH2+]C1CCC(Nc2ncc(C)cn2)CC1
",0.7013199999999999,0.803592780414,3.4681009837095367
"C[C@H]1CCC[C@H](C)N1C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O
",2.8965,0.816481472826,3.2372098458202547
"Cc1nc(N2CCOCC2)c2scc(-c3ccccc3)c2n1
",3.5033199999999995,0.709422625165,2.3040897477193005
"CCOc1cccc(C2=NN(C(C)=O)[C@@H](Cn3nnc4ccccc43)O2)c1OC(C)=O
",2.3219,0.442771533738,3.400556599696582
"COc1ccc(OC)c(CNC(=O)c2cc(-c3ccc(NC(C)=O)cc3)nc3ccccc23)c1
",4.8074,0.399241765477,2.0538223295364184
"CCn1cc(C(=O)C(=O)N(C)c2c(Cl)cccc2Cl)cn1
",3.0555,0.633457902506,2.6532096123350044
"Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1C[C@H](C2CC2)[C@@H]([NH3+])C1
",1.1848,0.891411524923,4.117629975127509
"O=C(C[S@](=O)Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1)NC1CC1
",1.7771,0.6059365649440001,3.0891209495362433
"NC(=O)Cc1csc(NC(=O)c2cc(Cl)ccc2F)n1
",2.2157,0.909668639194,2.0779952359508784
"N#C[C@]1(N)CCC[C@H]1CCOCC1CC1
",1.82428,0.705840939254,3.9580856253388337
"N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CCSc1ccccn1
",3.86218,0.7179293570290001,3.301417652089852
"O=C(c1cccc(O)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",3.4218,0.842662772705,2.1904602586944293
"Nc1ccccc1NC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",1.0891,0.579322473217,3.1622592299657835
"Cc1ccc(C(=O)NC2CC[NH+](CCC(=O)Nc3ccccc3)CC2)s1
",1.86242,0.7295228212989999,3.1747076433098136
"CC(C)Nc1cccc[n+]1C(=O)c1cc(C(C)C)n(C(C)(C)C)n1
",3.5578,0.851771454803,3.2432808809130953
"COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(=C3CCCC3)C(=O)N4C)CC2)c1
",3.5101,0.6292727457989999,2.514900947198445
"COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
",1.8882,0.634066700119,2.900064921521226
"Cc1csc(CN[C@H](C)C[C@H]2CCC[NH2+]2)n1
",1.04552,0.818518744011,4.610516366498634
"CS(=O)(=O)c1ccc(C(=O)COC(=O)c2ccccc2Cl)cc1
",2.7832,0.6068198475150001,1.7646914213254818
"COc1cc(CN2CCO[C@@](C)(c3cnn(C)c3)C2)cc([N+](=O)[O-])c1O
",1.7901,0.6432985201079999,3.3442748680753267
"C[C@]12NC(=O)CN1CCc1ccccc12
",0.8472,0.686707505122,3.2752773346248847
"Cc1ccc(C(=O)N/N=C/c2cccc(I)c2)cc1
",3.36352,0.49700116178,1.893523302498876
"Cc1cc(NC(=O)N[C@H]2CCCC[C@@H]2CO)ccc1F
",2.80672,0.791876621245,2.800375994234047
"O=C(CC1CCOCC1)c1cc(C(F)(F)F)ccc1F
",3.8439,0.604536421631,2.26920306811871
"COC(=O)c1c[n+](-c2ccc3c(c2)OCO3)cc2c(O)n(-c3cccc(C)c3)nc12
",2.8315200000000003,0.414570340391,3.1314826195002663
"CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3cn4c([nH+]3)CCCC4)c2)ccc1C
",3.89672,0.5531345571890001,3.1370618890705773
"CC(=O)N[C@@H](C(=O)N(CC(=O)[O-])C(C)(C)C)C(C)C
",-0.4759,0.7598107301739999,3.426341867144368
"Cc1cccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)c1
",3.68372,0.886964066692,2.329968001136212
"CCCNC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl
",3.6403,0.589472975899,1.8687007345044029
"CC1CCN(C(=O)c2cnc3ccccc3c2S(=O)(=O)c2ccc(C(C)C)cc2)CC1
",5.0631,0.549801899427,2.3043185577138043
"CC(C)N(C(=O)c1cc(NC(=O)c2ccc3ccccc3c2)c(=O)n(C)c1)C(C)C
",4.0498,0.67073171853,2.331537259755077
"C[C@@H](Cc1nnc(SCc2nc3ccccc3s2)o1)c1ccccc1
",5.3178,0.417016862574,2.777379463021157
"Cc1sc(-c2cccc(Cl)c2)nc1C(=O)N1CCN(c2ncccn2)CC1
",3.52432,0.658248063921,2.326236612725596
"Cn1cc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cn1
",0.91,0.8844380390119999,2.0552281592535646
"COCCn1cc(NC(=O)N2CCC[C@H]2c2cccc(OC)c2)cn1
",2.9071,0.867405318869,2.673844691711386
"CCc1nc([C@@H](C)NC(=O)NCCCc2cnn(C)c2)cs1
",2.432,0.769314836368,2.995005088155743
"OCCCN(Cc1c(O)ccc2ccccc12)CC(F)(F)F
",3.2921,0.8451191890019999,2.337317304223326
"C=CCN(CC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)OCC
",-0.6282,0.498373131064,3.4013419432338736
"CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(N3CCCCC3)n1-c1ccccc1)C2=O
",2.8816,0.462451950629,3.1488727315761658
"O=C(NCc1csc(=O)[nH]1)c1ccn(-c2ccc(Cl)cc2)n1
",2.2055,0.7694933528200001,2.573145335208736
"Cc1cc(C)cc(C[NH+](C)CC(=O)N2CCCC2)c1
",0.94054,0.8697156714059999,3.575854481787852
"COc1ccccc1CNC(=O)Cn1nc(C)n2c(cc3sccc32)c1=O
",2.34412,0.575367089401,2.464264623176684
"CCCc1[nH]nc(C(=O)Nc2cnc(-c3ccccc3)s2)c1[N+](=O)[O-]
",3.6462,0.502573816708,2.7153166749632085
"COc1ccccc1N1CCN(C(=O)Cn2c(C)cc(=O)n3nc(-c4ccccc4)nc23)CC1
",2.22382,0.457241190545,2.439556759612969
"COC(=O)c1sccc1NC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1
",3.3815,0.787058538364,2.738431167460723
"[NH3+]CC(=O)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1
",1.2168,0.930764181625,3.2766022009540428
"O=C([O-])C[C@H]1C(=O)NN=C2c3ccc(F)cc3N=CN21
",-0.8989,0.792632088067,4.017420514662445
"CCN(C(=O)COc1ccc(C(N)=O)cc1)c1ccccc1
",2.2174,0.890781126252,1.7899551189733582
"O[C@H](CCCSc1ccccc1)C1CC1
",3.3298,0.577620596934,2.5190809124424174
"O=C(OC1CCN(CC(F)(F)F)CC1)[C@H]1C[C@H]1c1ccccc1
",3.36,0.77938481297,3.0342563031773913
"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O
",-0.2821,0.6751103657340001,3.2792453070094436
"Cc1nc(C)n(-c2ccc(C(=O)NCCSCC(C)(C)O)cc2)n1
",2.11804,0.752242247309,2.510932104689319
"CC[C@@H](CC1(O)CCCC1)C(C)=O
",2.2968,0.7287802586069999,3.221602161587525
"CCn1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nc2ccccc2c1=O
",3.6255,0.277227519874,2.103568372498435
"Cc1n[nH]cc1C(=O)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
",1.94492,0.873072018443,3.1206302188007786
"C[C@H]1c2ccsc2CCN1C(=O)c1cc2ccccc2oc1=O
",3.614,0.625849214885,2.766546340396689
"C[C@H]1OCC[C@H]1C(=O)Nc1cc(Cl)ccc1NCc1ccccc1
",4.3156,0.813853269209,2.9131404944714236
"COC(=O)c1cncc(NCc2cc(C)c(F)c(C)c2)n1
",2.63124,0.8736982458920001,2.424152638999809
"c1ccc(-c2ccnc(N3CCOCC3)n2)nc1
",1.3752,0.8043797196160001,2.09536927214576
"CCc1ccc(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)cc1
",3.3735,0.8909258530959999,2.7901730486107845
"N#CCCN1CCN(Cc2ccc(C#N)cc2)CC1
",1.58956,0.825760401997,2.0152408316364063
"CCC(CC)Oc1ccc(OC)cc1/C=C/C(=O)[O-]
",2.0257,0.70959086001,2.7359557482582453
"CN(C)C(=O)C1(CNC(=O)/C=C/SCc2ccco2)CCCC1
",2.7913,0.773107721278,3.124079891317028
"CC[NH2+][C@H](C)c1ccc(O[C@H](C)CC(C)C)cc1
",3.1443,0.779401550782,3.7507933642379774
"Cc1cc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)n[nH]2)on1
",3.35042,0.7872064517470001,2.8207758749093776
"CC1(C)CC[C@@H](CNC(=O)c2[nH]c(=O)[nH]c(=O)c2N)c2ccccc21
",1.2304,0.6781268323749999,3.2552379191361345
"CCn1c([C@@H](C)[NH2+][C@@H](C)c2cccc(NC(C)=O)c2)nc2ccccc21
",3.4002,0.70058634183,3.537871563964858
"C[C@H](NC(=O)[C@H](C)N1CCn2c(nn(C)c2=O)C1)c1cc2ccccc2o1
",1.4095,0.759401489399,3.4445630837575534
"Cc1cc(C)n2nc(SC/C=C/c3ccccc3)nc2n1
",3.54664,0.67422537019,2.4518100769264954
"COCC(=O)N[C@H](C)c1nc2ccccc2[nH]1
",1.3865,0.8469988765199999,2.460382152759914
"CC[NH2+][C@H]1CCC[C@H]1CCSc1n[nH]c(=O)n1C
",0.3426,0.74995988736,4.516951642934071
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCc2c([nH]c3ccccc23)C1
",4.16472,0.722959617077,3.0024678101509696
"CCC(=O)N1CSC[C@@H]1C(=O)Nc1cccc(C[NH+](C)C)c1
",0.5811,0.849678453468,3.649170690401197
"Cn1cc(NC(=O)OCC(F)(F)F)ccc1=O
",1.4961,0.873058238474,2.3416111972251734
"CN1CCN(C(=O)[C@H]2CCCN(C3CC[NH+](Cc4ccccc4)CC3)C2)CC1
",0.7199,0.843069837438,3.644391478621421
"O=C(CCc1nnc(-c2ccccc2)nc1[O-])NCCc1cccs1
",1.9652,0.7049291684550001,2.6683174110976107
"CCC(C(=O)OC)(C(F)(F)F)C(F)(F)F
",2.6804,0.543479005237,3.0496792726500708
"CCN(Cc1cccs1)C(=O)c1ccc(-n2cnc3ccccc32)cc1
",4.7493,0.49169152139,2.1376730117308664
"CCOc1ccc(C(=O)Nc2ccc(Cn3cncn3)cc2)cc1
",2.9774,0.7498368375259999,1.814795441352654
"O=C(Cn1c(=O)cnc2ccccc21)N[C@H]1C[C@@H]2CCCc3cccc1c32
",3.0776,0.77216256729,3.2281345540594035
"COc1ccc(C[NH+](C)Cc2cccn2C)cc1C
",1.55702,0.870834134838,3.7071708823684055
"COc1cc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc(OC)c1OC
",2.5719,0.8828265579719999,3.63707745622719
"COc1cc(Br)c(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)cc1O
",2.1277,0.720828740494,3.4321380988445576
"C=CCN1CCN(C(=O)c2cccnc2)[C@@H](C(=O)NCc2ccccc2)C1
",1.7104,0.799052025877,2.6564734114556043
"CC1(C)[C@@H](NC(=O)CSc2nc3ccccc3s2)[C@@H]2CCO[C@@H]21
",3.3181,0.846051183344,3.594688572155208
"COC(=O)CSCCC(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.6156,0.643219524533,2.752342308999415
"O=C(Cc1cccs1)N(C1CC1)[C@H]1CCS(=O)(=O)C1
",1.4687,0.854151446626,2.9542771232972864
"CCCC(=CC(=O)N1CCS[C@H]2COCC[C@H]21)CCC
",3.2459,0.717927938125,4.000157370752263
"Cc1ccc(/C=C/C(=O)c2ccccc2C)s1
",4.26104,0.5567078949009999,2.0838723510713257
"Cc1cnc([C@H](C)NC(=O)C2(c3ccc(F)cc3F)CCCC2)s1
",4.41892,0.8488649097859999,3.1083216383996177
"COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1OC
",5.12132,0.259534669373,2.386184965993653
"CN1CCN(C(=O)[C@H]2CSCN2C(=O)CC(C)(C)C)CC1
",1.0981,0.775695403376,2.9957564079507164
"CC(C)(C)c1cnc(CSc2cc(N)ccc2Cl)o1
",4.5,0.639886942984,2.5938329671931566
"COc1cccc(NC(=O)C[C@@H](C)[NH2+][C@H]2COc3ccccc32)c1
",2.1094,0.857355325799,3.5566936717289486
"Cc1cccc(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)c1
",2.33862,0.709801390735,2.4949769504623567
"COCCC[NH+]1CC[C@H](c2nc3c([nH]2)CC(C)(C)CNC3=O)C1
",0.1305,0.693011638175,4.869563995485082
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccccc1Cn1cccn1
",0.8417,0.888037537213,3.8215691408384616
"Cc1cc(C(=O)N2CCO[C@H](CC(c3ccccc3)c3ccccc3)C2)[nH]n1
",3.78132,0.71620161669,2.940787351041683
"CCC[C@H](CS)CSc1ccc(F)cc1
",4.2639,0.552535087296,2.8461197062067924
"Nc1cc[nH+]cc1[C@H](O)c1ncc[nH]1
",-0.1123,0.637419513717,4.7109671181499575
"CCn1nc(C(=O)NNC(=O)Cc2ccc3c(c2)CCC3)c2ccccc2c1=O
",1.9088,0.669783596331,2.275669926155146
"CCC(CC)c1nnc(NC(=O)COc2ccc(Cl)c(C)c2)s1
",4.42102,0.7654426908040001,2.285243378743065
"Cc1c(/C=C(\C#N)C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc(C#N)n1C
",2.63558,0.6458608823040001,2.796728423376482
"COc1ccc(N2C[C@H](NC(=O)N(C)C3CCCCC3)CC2=O)cc1OC
",2.7832,0.8539281091259999,2.7408535266845053
"Cc1nc(-c2cccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)c2)cs1
",4.41912,0.492621701145,2.4239200076934684
"CCOc1cccc(/C=C2\[NH+]=C(C)OC2=O)c1O
",0.1876,0.606381985211,3.493870195222684
"C[NH+]1CCCN(S(=O)(=O)Cc2ccc(C(=O)[O-])cc2)CC1
",-1.8997,0.747763501727,4.1393506701313685
"COc1cc2c(cc1OC)CN(C(=O)N[C@H]1CCc3c(O)cccc31)CC2
",3.1646,0.860733175256,2.8040619997903478
"CS(=O)(=O)N1CCC([NH2+]Cc2ccc(-c3ccccc3F)s2)CC1
",2.0416,0.881029674743,3.2443122157547237
"CCOC(=O)[C@@H]1CCCCN1C(=O)c1csc2nc(-c3ccccc3C)cn12
",3.92902,0.604931508192,2.897930423274328
"COC[C@@H](C(=O)OC)[C@@](O)(c1nccn1C)C(F)(F)F
",0.6056,0.820829830224,3.7430461125772414
"COc1cccc(N/N=C2\C(=O)NN=C2c2ccccc2)c1
",1.9972,0.8512203382950001,2.420924559109835
"Cc1cc(C)n(CC(=O)Nc2oc(C)c(C)c2C#N)c(=O)n1
",1.58036,0.935307697846,2.630541870876458
"CC(C)N1CCO[C@H](c2ncc(N)cn2)C1
",0.8405,0.815687582956,3.2424207770369216
"CC[NH2+][C@H]1c2cc(Cl)ccc2S[C@@H](C)[C@@H]1C
",3.0947,0.849700689886,4.677695526277958
"Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1
",4.19794,0.370939965561,3.5231426248808364
"CC[C@@H](C)[C@H](NC(=O)/C=C/c1cc2ccccc2o1)C(N)=O
",2.4622,0.803058374137,3.0767631272777907
"Cc1ccc([C@@H](C)NC(=O)CN(C)c2ccccc2[N+](=O)[O-])o1
",2.80982,0.649238810998,2.7739065801569294
"Cc1cnn(C[C@H]2CCCN2C(=O)[C@H](C)N2CCOCC2)c1
",0.90322,0.8418779798780001,3.2004604791062885
"C[NH+]1CCC(C)(C[NH+]2CC[C@@H](CNC(=O)N3CCCC3)[C@H](O)C2)CC1
",-1.6277,0.519766698784,5.477436359597157
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(F)c(C#N)c1
",3.3026800000000005,0.8906272201659999,3.0992906611825903
"Cc1ccccc1C(=O)Nc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCCc2ccccc2)c1
",4.21082,0.5379686145929999,2.4209158744883723
"Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)n1
",3.2856400000000003,0.672780891146,2.0133862428875147
"CCOC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccc(OC)c(OC)c1)CC2
",2.4757,0.7539513528049999,2.385403994366804
"CCOc1ccccc1Nc1nc(-c2ccc(O)cc2)cs1
",4.658,0.68743192581,1.911985376417526
"Nc1ccccc1C(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1
",3.3386,0.7203902586290001,2.11440054209524
"CC[C@@](C)(NS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-]
",0.5984,0.8779956216670001,3.4704063660466278
"CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)c3ccco3)cc2Cl)cc1
",4.4945,0.566425382037,2.1268343445981484
"C[C@H](CCc1ccccc1)NC(=O)Cc1ccc(Cl)cc1
",4.02,0.826958694581,2.0415459221207595
"CCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
",2.7943,0.647016438406,1.7710618187252187
"O=C(Nc1cnn(-c2ncccn2)c1)N1CCOC[C@@H]1C1CC1
",1.305,0.933328594582,3.172024474203181
"COc1nc(N)c(S(=O)(=O)c2ccc(F)cc2)cc1C#N
",1.51598,0.8697628423799999,2.4371561710394563
"COc1ccc(F)cc1NC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C
",4.30074,0.6861725977519999,2.1291383138934314
"CC(C)c1nc(NC(=O)N[C@H](c2ccc(F)cc2F)C(C)C)n(C)n1
",3.7355,0.8372320626440001,3.180382550494394
"COC(=O)[C@H]1CCN(C(=O)c2cccc(-n3cccn3)n2)c2ccccc21
",2.5744,0.667884560492,2.98025329311241
"C[C@H](C(=O)N1CCNC(=O)[C@H]1c1ccc(C(F)(F)F)cc1)n1cccn1
",2.1626,0.908376826312,3.3124377652293475
"C[C@H](Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)NC(=O)NC(C)(C)C
",4.017,0.570051601118,2.465139365371451
"O=C(c1scnc1C1CC1)N1CCC(c2nc3ccccc3o2)CC1
",4.1815,0.680814065528,2.6253165681049886
"COc1ccc(OC)c(/C=N/O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1
",4.04332,0.563237315173,2.6322017911522497
"CCN(C[C@H](C)C#N)C(=O)C[NH+]1CCC(C(=O)Nc2cc(C)on2)CC1
",0.2246,0.740100547695,4.177521021921481
"C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)c1cccc(Cl)c1
",4.1459,0.520498005779,2.4723252573978485
"Cc1csc(-n2nnc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c2C)n1
",2.45874,0.852294522324,3.319742698526213
"CC[C@](C)(CO)NC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",3.571,0.760137715958,2.768008694961656
"[O-]c1c(F)cc(C[NH+]2CCCC[C@@H]2c2nc(-c3ccccc3)no2)cc1F
",2.3985,0.7651271164360001,4.433638231686548
"CCCOc1ccc(Cl)cc1NC(=O)NCc1ncn(C)n1
",2.579,0.853736600705,2.4111896102884938
"Cc1ccc(CCC(=O)N(C)[C@H](C)Cc2ccsc2)cc1
",4.07872,0.7578998708939999,2.598409012081646
"CC(C)=NNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
",2.3939,0.645073503845,2.089147384931465
"CCN1CCN(C(=O)CCc2nnc3ccc(NCc4cccnc4)nn23)CC1
",1.2281,0.652024211838,2.4922708943719045
"CCOc1ccc(-c2nc(-c3cc(C)nc4ccccc34)no2)cc1OCC
",5.05762,0.450074366265,2.199022929278048
"[NH3+]CCN1CC[NH+](Cc2ccncc2)CC1
",-1.976,0.658972864201,4.528423434431803
"Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)c1
",4.47196,0.478803563791,3.0392424882729348
"Cc1cc(C[NH+](CC(=O)[O-])C(C)(C)C)no1
",-1.08368,0.745411561038,4.683833963850106
"CCc1nsc(N2CCN(C(=O)[C@@H](C)Sc3ccccn3)CC2)n1
",2.3249,0.7609913899609999,2.97159942005988
"CC/C=C(/C)C(=O)N[C@H](C)c1ccc(C)c(F)c1
",3.66762,0.788634341426,2.6997531122958893
"CC[C@@H](C)C(=O)Nc1cccc(Cl)c1-n1cccn1
",3.5103,0.908345201548,2.627732565967824
"O[C@@]1(C[NH2+]Cc2cn3c(n2)SCC3)C[NH2+]CCOC1
",-2.6231,0.596390772244,5.534576190268052
"CC(=O)Nc1ccccc1CN1C[C@H](c2ccccc2Cl)OC[C@@H]1C
",4.2604,0.8513712671349999,2.9910054761893488
"CCC(=O)N1CCCN(C(=O)NCCOc2ccccc2)CC1
",1.7193,0.8472590358390001,1.9068558568899192
"C[C@H](OC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccn1
",4.7765,0.611014698522,2.690019067669418
"Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
",3.59346,0.261698307997,2.792279192607252
"COC(=O)[C@@]1(F)CCN(Cc2ccc(C(C)(C)C)s2)C1
",3.1326,0.792446303789,3.4322573278492587
"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1OC(F)F
",3.27334,0.8278067370209999,1.940632507079652
"Cc1cccc(C)c1N1C(=O)C[C@H](N2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O
",3.28534,0.6328015860840001,2.7325205857105668
"COc1ccccc1[C@@H]1CCCN1C(=O)CSc1ccc(F)cc1
",4.2901,0.7261655393529999,2.4028495872839577
"CC1(C)COc2cc(NS(=O)(=O)c3cccs3)ccc2NC1=O
",2.906,0.881977145597,2.531741696050757
"CCCn1c([O-])c(C(=O)Nc2nc(-c3ccccc3)cs2)c(=O)c2ccccc21
",3.8609,0.529666916058,2.516209314477667
"CC(C)CNC(=O)C(=O)Nc1ccccc1N(C)Cc1ccccc1
",3.0337,0.7865734084720001,2.007351016396422
"CC(=O)N(C)c1cccc(NC(=O)N(CCO)Cc2ccccc2)c1
",2.6957,0.844653207978,2.086786401011807
"CC(C)[NH+]1CC[C@H](CNC(=O)Cn2nnc(-c3ccccc3)n2)C1
",-0.2305,0.7931721804649999,3.9710869827657382
"O=C(N[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1)c1c(F)cccc1F
",2.5988,0.665624689644,3.412740733047736
"CC(C)(C)n1nccc1NC(=O)C(=O)NCCc1cccc(O)c1
",1.6411,0.748905985108,2.5023747620319767
"CC(C)CCC[C@H](C)NC(=O)c1csc(C#CCN)c1
",3.0029,0.7836895125130001,3.150436488688418
"Cc1n[nH]c(C)c1/N=C/c1ccc([N+](=O)[O-])cc1
",2.68534,0.509263575871,2.5884369644534537
"C[C@H](CC1CC1)[NH2+][C@@H]1CCc2n[nH]cc2C1
",1.019,0.7924789404420001,5.065485931716027
"COc1ccc(CNc2ccc([N+](=O)[O-])c3cccnc23)cc1F
",3.9028,0.549110043995,2.1330606320443177
"CCN(CC)C(=O)COc1cccc(NC(=O)N(C)[C@@H]2CCC[C@H](C)C2)c1
",3.9762,0.756875665442,3.008589237603709
"C[C@H](NC(=O)[C@@H](C)N1CC[S@@](=O)C(C)(C)C1)c1ccc(Cl)cc1
",2.7486,0.897188122719,3.69383698181007
"CCN(CC(=O)NC(C)C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
",2.344,0.613542561984,2.1989366197862257
"O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
",2.5399,0.521850824226,2.3645672234900155
"CCC[NH+](CC1CC1)[C@H]1CC[C@@](CO)([NH2+]C)C1
",-0.8319,0.560913029112,6.0792848349722375
"COc1ccc(NC(=O)Cn2c(C)nc3c(sc4nc(C)cc(C)c43)c2=O)cc1OC
",3.58736,0.498999065701,2.4377330417061547
"C[NH2+][C@@H](C)c1ccc(-c2cscc2Br)cc1
",3.4318,0.875103547933,3.862999238575384
"Cc1ccc(N)c(N2CCC[C@H]2C2CCCC2)c1
",3.73622,0.779998702818,2.6128764850769546
"CCCCc1nnc(SCc2ccc(Cl)c3cccnc23)n1N
",3.8284,0.5249202229209999,2.429441171575233
"C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccccc1F
",2.9614,0.7792575383470001,3.134851086926898
"CCN(CC)C(=O)Cn1c(-c2ccc(F)cc2)nc(C)cc1=O
",2.22622,0.851733937553,2.1744123004463614
"CC(=O)Nc1ccc(C[NH+]2CCC[C@@H](CNC(=O)c3cccnc3)C2)cc1
",1.2649,0.728031976914,3.7825192967753054
"Cc1ccc2c(c1)CCN2C(=O)CCc1ncc(-c2ccccc2)o1
",4.17192,0.6920591256280001,2.1522219421829654
"O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",1.5774,0.5865544581000001,2.1871066282792833
"CN1C[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)CC1=O
",1.4669,0.8364861148739999,2.5174266762450728
"C[C@@H](CC(=O)NCc1ccc(N2CCCC2)[nH+]c1)Cc1ccc(Cl)cc1
",3.6394,0.7849807793729999,3.4315399449984048
"CCOC[C@@H]1CCN(C(=O)NC[C@H](c2ccc(C)cc2)[NH+](C)C)C1
",1.24862,0.797571733639,3.820061774359608
"O=C1N[C@]2(C[C@H]3CC[C@@H]2C[C@@H]3C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)Oc2ccccc21
",3.0949,0.717157852828,5.552965797999492
"CC(=O)NNC(=O)c1ccsc1NC(=O)CCSc1ccccc1
",2.6499,0.54190244489,2.2536219442615124
"CN1C(=O)c2ccc(C(=O)Nc3ccc4oc(C5CC5)nc4c3)cc2C1=O
",3.1833,0.7129325286679999,2.2726553140647425
"COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1
",5.3128,0.402764666241,2.3087325039388062
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)S(=O)(=O)c1ncc[n-]1
",0.8959,0.904994353869,4.41351662254484
"CC(C)Oc1ccc(NC(=O)C(=O)N[C@H]2CC[C@H](C)C[C@H]2C)c(F)c1
",3.4923,0.798771811544,3.2001008169293867
"CC(C)[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Sc2cccs2)C1
",0.8532,0.886212770181,5.053555317142217
"CC[C@@](C)([NH3+])C(=O)Nc1cc(C)ccc1OC
",1.35272,0.838906438541,3.0831419604522234
"CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cc2ccccc2o1
",4.6913,0.26086696932,2.389318767675072
"COc1ccc([C@H]2C[C@H]2C(=O)N(C)Cc2ccccc2OC)cc1
",3.4659,0.798569418558,2.655955446271541
"Cc1cccc([C@@H]2CCC[NH+]2Cc2ccc(CSC(F)F)o2)n1
",3.35882,0.85884645398,4.626221650138122
"O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)NNC(=O)c1ccncc1
",0.6956,0.516535742415,2.129147189633077
"O=C(N/N=C\c1ccccc1Cl)c1cc(-c2ccccc2)n[nH]1
",3.494,0.5566672182010001,2.074631851045016
"Cc1ccc(CN(C)C(=O)NC[C@@H](C)c2ccc(F)c(F)c2)s1
",4.27982,0.831498162662,2.796381305431653
"NC(=O)c1cccc(CCNC(=O)N2Cc3ccccc3C2)c1
",2.0534,0.910881031842,1.9798020107360712
"CSc1cccc([N-]/C(=N\S(=O)(=O)c2ccccc2)NN)c1
",2.6219,0.293214930059,3.372119386963432
"Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN4S(C)(=O)=O)cc21
",1.2544,0.6826507057600001,2.522794357849476
"CCOC(=O)C1(C)CCN(C(=O)c2cnn(C(C)C)c2C2CC2)CC1
",3.1468,0.757194499145,2.7446238606110303
"Cc1nn(CC(=O)N2CCC[C@@H]2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c(C)c1C
",2.58926,0.633333203775,3.063432355917106
"C#CCN(CC#C)C[C@@H](O)c1ccccc1Cl
",1.9418,0.808897347976,3.2972946936764447
"COc1ccccc1[C@@H](CNC(=O)N1CCC[C@H](CO)C1)[NH+]1CCCC1
",0.8289,0.713468338091,4.099556765229346
"CCC1(CC)[C@@H](NC(=O)c2cccnc2C)[C@@H](C)[C@@H]1OC
",2.95952,0.898158936349,3.821823041623113
"CC[NH+](CC)CCSc1nc(C)nc2[nH]ccc12
",1.28312,0.61789175164,4.000335787982866
"CCCNC(=O)CCc1cccc(N)c1
",1.7276,0.72629842369,1.7187968550676531
"O=C(Nc1c(F)cccc1Br)c1cccc(F)c1
",3.9796,0.861641963456,1.7686255798380692
"CCS[C@H]1CC[C@H](Nc2cccc(C(=O)OC)n2)C1
",2.9543,0.8324960853669999,3.2976552962132804
"CC(C)c1nnc(NC(=O)CSc2nnc(-c3ccncc3)o2)s1
",2.8373,0.662472945796,2.45533313843818
"CC[NH2+][C@H](C=C(C)C)c1ccncn1
",1.0672,0.7347354404180001,4.402841644777178
"COc1cc(NC(=O)CCSc2ccc(Cl)cc2)cc(OC)c1
",4.4781,0.7146432984280001,1.8960836782992767
"Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2cncc(F)c2)cc1[N+](=O)[O-]
",2.82292,0.677068376935,3.9176581714139815
"COc1ccc(S(=O)(=O)N(C)C(=O)c2cc(F)ccc2F)cc1
",2.4343,0.856636597937,2.0774499466711043
"C=CCC[C@H](C)OC(=O)c1cnc(C)nc1CC
",2.85892,0.5692471327440001,3.0801260322330943
"CC(C)CNC(=O)[C@@H](C)[S@](=O)Cc1ncoc1C(C)C
",2.2074,0.840045046031,3.921898780881362
"Cc1cc2c(s1)=Nc1ccccc1[NH2+]C=2N1CCN(C)CC1
",0.52942,0.795130900958,3.57402792449445
"CCOC(=O)C1C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC
",3.0848,0.537540220608,3.682846571574929
"O=C([C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1)N1CCN(Cc2ccccc2)CC1
",1.1548,0.798433424439,2.954319640792232
"C[C@H](CNC(=O)N[C@H](c1nccs1)C1CC1)C[NH+]1CCN(C)CC1
",0.3598,0.678839871406,4.555989835411813
"CCC(CC)NC(=O)c1cn(C)nc1-c1ccccc1
",3.0055,0.89882870184,2.051788872314516
"Cn1c([O-])c2ccc(C(=O)NC(C3CC3)C3CC3)cc2nc1=S
",2.2947900000000003,0.8759272298880001,3.0410101026441634
"O=C(NCc1ccnc(-n2ccnc2)c1)C(=O)Nc1ccc2c(c1)COC2
",1.5524,0.6919194999680001,2.5744071692382158
"CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)Cc2cccc(C)c2)C1
",4.197019999999998,0.574257289155,2.873877395669705
"CCOc1ccc(C(=O)NNC(=O)N[C@@H](C)c2ccccc2Cl)cc1
",3.4439,0.6985245172679999,2.343203318085012
"COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C)c(Cl)c2)cc1
",3.96742,0.7382033144679999,1.7947888185942258
"C[C@H](O)CNc1cnccn1
",0.2693,0.669590966335,2.809890503990781
"COC1CC[NH+](CCC(=O)Nc2ccc(Cl)c(N)c2)CC1
",0.9445,0.719403299156,3.5442850806668504
"Cc1ccccc1C(=O)NC1C(C)(C)C([NH3+])C1(C)C
",1.7699200000000002,0.843431375887,2.943342481986056
"O=C1CC[C@@H](C(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)O1
",2.3932,0.8306608076399999,2.5167994200598787
"Cc1nc(C)c([C@H](C)N(C)C(=O)CCCOc2cccnc2)s1
",3.5335400000000003,0.71040339705,2.904707747739346
"COc1c(C)cc(S(=O)(=O)NC[C@@H](O)c2cccn2C)cc1C
",1.66244,0.846313965632,3.009433662751753
"Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C[NH+]2CCC(C)CC2)C1
",2.4174,0.8646504171799999,4.186013590216303
"C[S@@](=O)c1ccc(C[NH2+]C(C)(c2ccccc2)c2ccccc2)cc1
",3.4511,0.710345924615,3.3813831532498466
"C[NH+](Cc1ccc(C2=NC(=O)[C@H]3CSCC3=N2)cc1)Cc1nccs1
",1.4488,0.874182043052,4.7912941536704645
"CCOCCOc1ccc(Cl)cc1NC(=O)[C@@H]1CCC(=O)N1
",1.9724,0.755139327562,2.629846279222741
"CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2cc(C)ccc21
",4.99612,0.584110928075,2.734884977903061
"C[C@@H](c1cccc(F)c1)N1CCN(c2ccc(C#N)nn2)CC1
",2.37058,0.871453661922,2.8110155711659197
"CS[C@@H](C)c1cccc(NC(=O)c2ccc(-n3ccnn3)cc2)c1
",3.9436,0.7392547633390001,2.7733385504946617
"Cc1ccc(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C#N)cc2)c(C)c1
",3.68502,0.726509347828,3.3792919557321506
"CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S
",1.4778,0.6284989337479999,3.4762472807160645
"Cc1nc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)ccc1C#N
",1.239,0.893584777137,3.3624531592535654
"CS(=O)(=O)N1CCN(CCNC(=O)Cn2c(=O)oc3ccccc32)CC1
",-0.7121,0.738900608599,2.2520636306649258
"CC[C@H](NC(=O)C(=O)Nc1cccc2c1OCCO2)c1ccc(C)cc1
",2.97222,0.819757376169,2.6941974252478844
"Cc1ccsc1C(=O)N1CCO[C@@H](/C(N)=N/O)C1
",0.6439199999999999,0.363340050509,3.2467717276805037
"C[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)CC1
",3.4572,0.61482338472,2.532042435995349
"Cn1cc(C[NH+]2CCC[C@@H]2CC(C)(C)C)c(-c2ccncc2)n1
",2.4656,0.940332303884,4.448902930396327
"Fc1ccc(Br)cc1[C@H]1Cc2ccccc2N1
",4.2975,0.792067148704,2.626472949463212
"CCOCCCNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C
",2.275,0.8338371089769999,2.8144298261417138
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1F
",2.6235,0.942382117311,1.8617466973552457
"COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)NC2CCCCC2)CC1=O
",2.73712,0.736047872211,2.9399917870305003
"Cc1nc(C)c(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)s1
",3.33164,0.853054323273,2.5781530837102977
"C[C@H](NC(=O)N1CCC(N2CCO[C@H](C)C2)CC1)c1ccc(Cl)cc1
",3.2957,0.8780190987659999,2.9587985422781897
"O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCCCC1
",2.759,0.8441017199840001,2.086586831797364
"CC(C)CSCCSc1nnc(CO)n1C
",1.7887,0.603141236,2.729169104718961
"CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1C[C@@H](C)C[C@H](C)C1
",3.75424,0.755206010251,3.3848646004657628
"CC(=O)N[C@@H]1CCN(c2nc(C)nc3c2c(C)nn3C)C1
",0.69494,0.8952973160359999,2.927246426099538
"O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1
",-0.1037,0.439889425022,3.4348767395382924
"C#CCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(C)(=O)=O)ccc21
",3.7874,0.566068919271,2.601364631276692
"CN1C(=O)C(=CNc2ncccn2)C(=O)N(C)C1=O
",-0.1772,0.604899618782,2.6274205411576546
"C[C@H](C/C(N)=N/O)N1CC[NH+]2CCC[C@@H]2C1
",-1.1257,0.26055473554200004,5.434536155648587
"Cc1ccncc1-c1nc(N)ncc1C
",1.73764,0.766843541501,2.3617100418808405
"Cc1cc(C)n2c(SCC(=O)N[C@H](C)Cn3c(=O)oc4ccccc43)nnc2n1
",1.94604,0.4850797681620001,3.0988788742417093
"C[C@@H]1CCC[C@@H](C)N1C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21
",2.7662,0.6814220474930001,3.2239480950846997
"N#Cc1ccccc1OCc1cccc(C(=O)NCCc2ccc[nH]2)c1
",3.4378800000000003,0.674068147998,2.2283962910830937
"C[C@H]1CC[C@H](C)[C@H]([C@@H](C)O)C1
",2.4395,0.617791522525,3.662717424529065
"CCc1ccsc1C(=O)N(CC(=O)[O-])c1ccccc1N
",1.2894,0.8528871588600001,2.8911285010687737
"CN(C)c1nc(Cl)c(CN2CCC[C@@H](Nc3ccc(F)cc3)C2)s1
",4.0781,0.829360148763,2.9124614405202367
"CC1(C)[C@@H]2C[NH2+]C[C@@H]2CN1c1nc2ccc(Br)cn2n1
",0.8998,0.85404763915,4.823029435529594
"C[C@H]1CC[NH+](Cc2ccc(N(C)C)cc2)[C@@H]1C
",1.5658,0.8400374089589999,4.465889744955868
"CCc1nn(C)cc1C(=O)Nc1cc(CCOC)nn1C
",1.1572,0.8772956034280001,2.743559535551533
"CC(C)NC(=O)Nc1ccc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)cc1
",3.3586,0.775387430147,2.881186709126334
"Cc1ccc(-c2cc(C(=O)N3CCC(C(=O)Nc4cc(C)on4)CC3)c3cnn(C(C)C)c3n2)cc1
",4.77494,0.416160134847,2.543786973716696
"CCC[C@@H](C#N)NC(=O)[C@@H](Cc1ccccc1)n1nnnc1C
",1.5738,0.844389403511,3.2537519244791664
"CN/C([O-])=C(\C#N)C(=O)CCc1nc2cc(Cl)ccc2s1
",1.76628,0.51876467642,3.1927788989467576
"COCC[C@]1(O)CCN(C(=O)C2(c3ccccc3)CCCC2)C[C@H]1C
",3.1344,0.879921692562,3.3793510883236952
"COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4)ccn3n2)cc1
",2.488,0.5500023944479999,2.189948987455292
"Cc1cc([C@@H](C)NC(=O)c2ccc(Br)nc2)c(C)s1
",4.01344,0.828104034712,2.76191089018352
"O=C([O-])c1ccc(/N=C\c2ccccc2O)cc1
",1.5063,0.834149352773,2.571309543638975
"[NH3+]CCOc1ccccc1N1CCCC1=O
",0.4341,0.8183894762270001,2.6523548298633823
"CC(C)Oc1ccccc1CSc1nnc(C2CC2)n1C1CC1
",4.5699,0.666934363154,2.304014802559633
"O=C(N/N=C/c1cccn1-c1ccc(Cl)cc1)C(O)(c1ccccc1)c1ccccc1
",4.5169,0.334115333378,2.3906237036023987
"C=C(C)CN(CC)C(=O)[C@H](C)[n+]1ccc(Cc2ccccc2)cc1
",3.5505,0.551204443438,3.1227609036120176
"CC(=O)NCc1ccc(C(=O)NCc2csc(-c3ccccc3)n2)cc1
",3.3762,0.6898775122669999,1.9057704125405837
"CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1Cl
",2.94014,0.7580437424199999,2.2603357625698997
"O=S(=O)(CCc1ccccc1)[N-]c1cc(Br)ccc1N1CCOCC1
",3.8634,0.684157071662,2.9315108515612582
"Cc1cc(Br)cnc1NC[C@@H]1CCCC[C@@H]1CO
",3.36312,0.878743630765,3.1433534528888227
"CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)[NH2+][C@@](CC)(C(=O)OC)[C@@H]2C1=O
",0.2562,0.6144990129919999,4.324462713235525
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)OCc1nc(C2CC2)cs1
",4.17582,0.747148896964,3.183528610974422
"C[C@@H]1CN(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)CC(C)(C)O1
",-0.5072,0.787964731723,4.161189843242546
"Cc1ccc(C)c(OCc2cc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)no2)c1
",3.29164,0.637422154169,4.015058154874478
"O=C(OCc1nccc2ccccc12)c1ccccc1
",3.5918,0.660872467928,1.7987087549742284
"CC(C)Oc1ccc(-c2nn3c(=O)/c(=C\C4=Cc5ccccc5O[C@@H]4C)sc3nc2=O)cc1
",3.3293,0.457213984491,3.2656735762192786
"O=C(N/N=C\c1ccco1)[C@H]1CC1(c1ccccc1)c1ccccc1
",3.7359,0.55581631742,2.813044535786231
"CS[C@H]1CCC[C@@H]1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
",2.9567,0.771107669205,3.4035105184638463
"C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-c2ccccc2)cc1
",3.8559,0.550984731939,2.6666587932484043
"CCN(C(C)=O)c1nc(C[NH+](C[C@@H]2CCCO2)C2CCCC2)cs1
",2.0224,0.8206528349359999,4.410959223568414
"COc1cc(-c2nc(CCl)c(C)o2)cc2c1OCO2
",3.12612,0.798516472858,2.5446694563450296
"COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)c2ccc3c4c(cccc24)CC3)c1
",4.1396,0.600251927229,2.6167117642910345
"C[C@H](OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1nc2ccccc2s1
",3.4377,0.674509132446,3.53803682390346
"CCC(CC)N(C)C(=O)[C@](C)([NH3+])CC
",1.044,0.719430247351,3.9935528873807273
"O=C(CC1CCCC1)NC1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
",3.3992,0.639916626768,2.2110709544865017
"C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)Cc1csc(N2CCCC2=O)n1
",0.9248,0.8862689104070001,3.3143837031770587
"Cc1cc(COC(=O)NNC(=O)CCc2ccccc2)ccc1Cl
",3.53862,0.794484931543,1.9279828039900175
"Cc1ccc(=O)n(CC(=O)N2CC(c3ccccn3)C2)n1
",0.57272,0.842050585366,2.345065002439993
"CC(=O)Nc1ccc(/C=C/C(=O)OC[C@H]2CCCCO2)cc1
",2.7705,0.666968021601,2.5180198346995213
"CCn1cc(C(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cn1
",0.4849,0.639963810802,3.6456878943445137
"Cc1ccc2c([O-])c(C(=O)NNC(=O)c3oc4ccccc4c3C)cnc2n1
",2.1412400000000003,0.5198868610040001,2.7972581775740544
"CC(=O)NC(C)(C)C(=O)Nc1ccc(F)c(C#N)c1
",1.5505799999999998,0.875610655448,2.3378501742937488
"COc1c(Br)cc(C)cc1C(=O)[O-]
",1.12962,0.793053749227,2.6928917862079214
"COc1cccc(C(=O)N2CCN(C(=O)c3c(O)cc(F)cc3F)CC2)c1
",2.2772,0.8941306364530001,2.1118219618380234
"CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cncn1-c1ccc(F)cc1
",2.1917,0.687141498743,2.3066655328283443
"CCn1c(C2CCC(C[NH3+])CC2)nc2c(F)cccc21
",2.7110000000000003,0.915899412648,2.9216388723145155
"Cc1ccccc1CN1CCN(C(=O)[C@]2(C)Oc3ccccc3NC2=O)CC1
",2.42902,0.832316009252,2.7638321540435613
"Nc1ccc(Cl)c(SC[C@H]2CC[C@@H](C(=O)[O-])O2)c1
",1.3118,0.6746213784909999,3.7955934709883694
"Cc1ccc([C@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)[NH+]2CCCCC2)o1
",3.79938,0.6698671386330001,3.979953545911504
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)N1CCN(c2cccc(Cl)c2)CC1
",3.51,0.696284077352,2.6115075702777237
"Fc1ccc([C@H](NCc2ccnc(Cl)c2)C2CCC2)cc1
",4.5051,0.7865031726299999,2.6268366913515284
"Cc1ccsc1C[NH+]1CCc2nc([C@@H]3CCCN3C(=O)c3cccs3)[nH]c(=O)c2C1
",2.31982,0.65379380635,4.3496705711033465
"O=C([C@H]1CCOC1)N1CCN(Cc2noc(-c3cccs3)n2)CC1
",1.4788,0.8415674937279999,2.907701638723028
"O=C(Nc1cccc(F)c1F)N1CCC(OC[C@H]2CCCO2)CC1
",3.1567,0.903233924722,2.7630964100264355
"Cc1cc(NC(=O)[C@@H](C)NCc2ccccc2CN2CCCC2=O)no1
",2.22222,0.796321776809,2.772241084291544
"C[C@@H](Oc1ccc(/C=C2\C(=O)N=C([O-])N(c3ccc4c(c3)OCO4)C2=O)cc1)C(=O)[O-]
",-0.3944,0.485841728734,3.553189267890456
"COc1ccc([C@H](N[C@@H](C)c2nccs2)c2ccccc2OC)cc1
",4.6005,0.643523444264,2.9039710504038663
"CNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](n3cc[nH+]c3)C2)c1
",0.6876,0.8965570053749999,3.5977096305654848
"COc1ccc(OC)c(NC(=O)CC[NH2+][C@@H]2C[C@@H]3CC[C@H]2C3)c1
",1.7844,0.810923444655,4.577392127641174
"CCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(NC(=O)c2ccco2)cc1
",4.3419,0.617829671454,2.037867360545615
"COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2c1
",4.2753,0.636393384882,1.9290874495539327
"C[C@H]1OCC[C@@H]1C(=O)NCc1cccc(COCc2ccccc2)c1
",3.4446,0.8227438329019999,2.89236053933959
"CC(=O)N1CCN(C(=O)CC[NH2+][C@H](C)Cc2ccccc2C)CC1
",0.57022,0.843857074561,3.315261707285956
"O=C(C[NH2+]C1CCCCC1)N1CCCc2ccccc21
",1.8619,0.902327857744,3.0876448697069527
"COc1ccccc1CC1CC[NH+](Cc2ccc([S@](C)=O)cc2)CC1
",2.4702,0.859351106629,3.864581230172924
"O=C(NC[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccc2c(c1)COC2
",2.5752,0.84149781303,3.0513428364944897
"Cc1ccc(C)c(-n2ccnc2SCC(=O)NNC(=O)C(C)(C)C)c1
",2.77474,0.645515933851,2.416751009932298
"Cc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1
",4.6661199999999985,0.559124486897,2.1368892384626985
"Cc1cccc(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1C
",4.12814,0.6596899295699999,2.348167439331597
"CC[C@H](NC(=O)c1cnn2cc(Br)cnc12)c1nc(C)cs1
",3.13782,0.744820912606,3.1534698524237337
"C[NH2+][C@H](C)c1cc(F)ccc1OCc1noc(C(C)C)n1
",2.1653,0.889403069337,3.581030776232163
"CSc1ccc(Cl)cc1NC(=O)NCCc1cccc(F)c1
",4.5652,0.749713106505,1.9865950693455647
"COc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nc(N)nc3N2)cc1
",3.7777,0.679055150379,3.5007172042500216
"O=C(Nc1nnc(N2CCCCC2)s1)Nc1cc(Cl)ccc1Cl
",4.4792,0.797389100504,2.1660432694773317
"CCC(CC)C(=O)NCC1(c2ccc3c(c2)OCO3)CCOCC1
",3.0159,0.8600061214129999,2.5788267839231285
"COc1ccc(/C=C/c2nc(C(=O)[O-])ccc2C#N)cc1F
",1.63488,0.8631186280930001,2.9105685022056718
"COc1ccc(/C=C/C(=O)N2CCC[C@H](C(=O)c3ccccc3OC)C2)cc1OC
",3.8471,0.497227905484,2.5929680538837943
"O[C@@H]1C[C@H](c2ccccc2)[NH+](Cc2ccccc2)[C@H]2CCCC[C@@]21O
",2.2511,0.805559356354,4.456596381597199
"CC[NH+](CCn1cccn1)C1CCN(C(C)=O)CC1
",-0.2012,0.827328325554,4.1288520144438765
"O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cc[n+]([O-])cc1
",3.1156,0.441184221997,2.2805568210027762
"CNc1nc(C)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)s1
",3.83022,0.866311357845,2.2550737542162618
"CCC[NH2+][C@@H]1COC[C@@H]1C(=O)N[C@@](C)(CC)C(=O)[O-]
",-1.9904,0.5955637714850001,5.192195356856447
"O=c1[nH]c([O-])nc2ncc(S(=O)(=O)N(CC3CC3)CC3CC3)cc12
",0.2024,0.815486827094,3.2002251116823253
"C#CCN1CCN(Cc2cnc(Cl)s2)CC1
",1.5473,0.771443355242,2.6287922880573618
"CCc1noc(C)c1C(=O)NCC(C1CC1)C1CC1
",2.71142,0.853251513848,2.589061369560021
"C[C@H](C(=O)Nc1cc(Cl)ccc1N)[NH+](C)C1CC1
",0.9263,0.7222898250049999,4.004634278680678
"O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)CS1(=O)=O
",2.6483,0.868270255204,2.825747307226996
"CC(C)(C)CC(=O)N1CCC(Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1
",2.5009,0.780845948141,2.5280025663867374
"Cc1nc(C[NH+]2CCC3(CC2)C[C@H](c2ccccc2)C[NH+](C2CC2)C3)cs1
",1.85142,0.83184269114,5.589169660032317
"N#Cc1c(-c2cccn2S(=O)(=O)c2ccccc2)cc(-c2cc[nH]c2)nc1N
",3.23608,0.546710920555,2.8577731215857405
"COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccco1
",3.7134,0.612458363065,2.9106463950080883
"Cc1csc(NC(=O)c2nn(-c3ccccc3)c3c(=O)n(C)cnc23)n1
",2.13642,0.601527199914,2.4842519426861127
"Cc1n[nH]c(C(=O)N[C@H](C(=O)[O-])C(C)C)n1
",-1.38258,0.693159861553,3.7901603374764816
"C=CCNC(=O)CN1CCN(C[C@H](O)c2cccs2)CC1
",0.7013,0.740951129965,2.773645152889989
"COCCCn1cnnc1SCc1cc(=O)oc2cc(C)ccc12
",3.02172,0.368320106204,2.4621538742241316
"C#CCOc1ccc(C[NH+]2CCC(OC3CCCC3)CC2)cc1
",2.2051,0.816014801507,3.6065239358697614
"CCCCC/C(C)=C(\C#N)C(=O)OC
",2.57978,0.292318417479,2.613794515006066
"CCc1cccc2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
",5.3591,0.34481913306900003,2.411272458200097
"CCC(=O)Nc1ccc(-c2ccc(C(=O)[O-])cc2)nc1
",1.4606,0.919629759185,2.2713740371496804
"O=C1NCCN(C(=O)c2cc(-c3ccc(O)cc3)n[nH]2)[C@@H]1c1ccc(F)cc1
",2.2347,0.6506012731090001,2.870087538658943
"O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])o1
",2.5948,0.398720353606,2.2707243883584494
"COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(-c4cc(C)cc(C)c4)c1=O)[NH+](C)CC3)OCO2
",1.4830299999999998,0.5728225598619999,4.597821645578522
"CCNC(=O)NNC(=O)c1cccc(N[C@H](C)C(C)C)c1C
",2.41532,0.630606120533,2.657165671913156
"CC(C)[C@H](CO)Nc1ccc(C(F)(F)F)cc1C(=O)[O-]
",1.4977,0.870007537885,3.2350268544764766
"NC(=O)c1cn(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccccc12
",4.1558,0.497324874655,2.176481775431892
"CCCn1cc(NC(=O)N2CCC(OCc3ccccc3OC)CC2)cn1
",3.5148,0.7889640012610001,2.305838387873525
"CC(=O)C1=C(C)OC(N)=C(C(N)=O)[C@@H]1c1cccc2ccccc12
",2.4722,0.906463057864,2.8655337770072786
"CC(=O)c1cccc(NC(=O)c2nn(-c3ccccc3)c(C)cc2=O)c1
",2.99582,0.7282341297,1.9763942945216149
"CC[NH2+][C@H](CC)[C@H](C)c1ccc(OC)c(F)c1
",2.2997,0.812258141328,3.944486981352062
"CC[NH2+]Cc1cncc(N(CC)c2ccccc2C)n1
",2.02632,0.8783462469779999,3.4035846213023686
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2cccnc2)cs1
",3.5523,0.649874135975,2.431430103849856
"Brc1ccc(-c2nnc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o2)s1
",3.071,0.4733314052480001,3.5610583324291127
"C[C@H]1CN([C@@H](C)[C@@H](C)C[NH3+])[C@H](C)CO1
",0.3621,0.7320592322439999,4.752755477350743
"Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@H](c2ccccc2)C2CC2)c1C
",3.64124,0.612455195308,2.7241486509874044
"O=C(c1cscn1)N1C[C@H]2CCCC[C@H]2C1
",2.4053,0.750073288923,3.1697739769732656
"CC1CCC(CC[NH2+][C@@H]2CSCCC2(C)C)CC1
",3.2979,0.814701197248,4.27522347428684
"CC(C)(C)CCC(=O)NCCOc1cccnc1
",2.4029,0.788928142782,2.0868683490688387
"CC[C@@H]1CCCC[C@@H]1[C@H]([NH2+]C)C(C)(C)[NH+]1CCCC1
",1.2219,0.757181369615,5.511251311778328
"CCC1(CNC(=O)NCc2cccc(C(=O)NC)c2)CC1
",2.0356,0.7532903089219999,2.2012414984162536
"C[C@@H]([NH2+][C@H]1C=CCCC1)c1cncc(F)c1
",1.9538,0.781056410315,4.482144460144119
"c1ccc(COCc2ccccc2)cc1
",3.4034,0.7165877827079999,1.2530808111116087
"O=C(CSc1nccn(-c2cccc(F)c2)c1=O)Nc1ccc(F)c(Cl)c1
",3.8949,0.630163545354,2.229659362647737
"Cc1ccc([S@](=O)[C@@H](C)c2nc(-c3ccccc3)no2)cc1C
",4.22224,0.6912604485130001,3.2134127528815317
"COCC[NH2+]C/C=C/c1cc(Cl)ccc1Br
",2.3255,0.803166694481,3.589914629194486
"CC(C)SC[C@@H]([NH3+])C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.8002,0.8009366561910001,4.0735102402191385
"CC[C@H](C)[C@@H](O)c1c[nH]nc1-c1ccc(F)cc1
",3.2953,0.856755400318,3.3473547017576024
"COc1cc(C(=O)N(CC2=C[C@H]3N=CC=C3C=C2)C2CC2)cc(OC)c1OC
",3.1926,0.718163425897,3.6119898755625455
"CCCc1nnc([S-])n1CC(=O)Nc1cccc([C@@H](C)SC)c1
",3.1991,0.7664063392399999,3.42524092081627
"CC[C@@H]([NH3+])[C@H](SCC[NH+](C)C)c1ccccc1C
",0.93432,0.768820785264,4.845085985902028
"CCOC(=O)c1nc2ccccc2c(=O)n1N/C(S)=N/c1ccc(Cl)cc1
",3.3876,0.296284562824,2.7638476217570496
"CC[C@H](C)NC(=O)c1ccc(CNC(=O)[C@H]2CC=CCC2)cc1
",3.1874,0.780737811122,2.7701206818756146
"CN(C(=O)c1nn(C)c(=O)c2ccccc12)C(c1ccccc1)c1ccccc1
",3.7951,0.5223968482060001,2.1744695554415223
"CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2Cl)C1
",2.0246,0.880202336954,2.6065895050291936
"Cc1ccc(NC(=O)N2CCc3ccc(O)cc3C2)s1
",3.35232,0.829390854181,2.4035862407355677
"C[C@H](N[C@H](O)c1ccccc1)C(=O)N/N=C\c1ccco1
",1.3989,0.430089396532,3.1748045885055487
"COc1cc(C[NH+]2CCC([C@H](C)O)CC2)c([N+](=O)[O-])cc1OC
",0.7877,0.606174170789,4.033607679058028
"C/C(=C\C(=O)Nc1ccc(Cn2cccn2)cc1)C(C)(C)C
",3.8623,0.843165968288,2.386037606871497
"Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCCC[C@@H]3C)c12
",4.35192,0.6582044971909999,2.7189876539381133
"COc1ccc(/C=N/O)nc1OC
",0.9069,0.434824902902,2.6286051346242107
"CC(=O)c1csc(NC(=O)c2cccnc2)n1
",1.993,0.846167634409,2.0246800433790177
"C[C@@H](NC(=O)c1cc2cccc(Cl)c2o1)C(N)=O
",1.6898,0.893507500461,2.621931369752719
"Cc1cccc(C)c1NC(=O)[C@@H]1CC[NH2+][C@H]1C
",1.21374,0.801859196592,3.867016469717536
"CCN(C)C(=O)CN(CCC[NH3+])c1ccccc1F
",0.7424,0.806302780667,2.9558726121635712
"CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccs1
",4.227,0.364110722298,2.17620340933747
"CC[C@H](CSC)N(C)C(=O)[C@H]1CN(C)CCO1
",0.917,0.7467082019760001,3.791243168643032
"CC(=O)c1cccc(NC(=O)COc2ccc(NC(=O)c3ccco3)cc2)c1
",3.752,0.59257329524,1.8703052369703543
"Cc1ccc(Cl)cc1NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",1.84082,0.8962189852789999,3.2423928451976822
"CN(CC1CC1)C(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
",3.8867,0.880889149866,2.0852093587726497
"Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cnn(C)c2C)n1
",3.89404,0.568513842888,2.374502373771442
"CC(=O)Nc1ccc(OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1
",2.6416,0.627734935729,2.4344560057843534
"Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)nc2s1
",3.22352,0.457657028921,2.360519587908241
"Cn1nncc1CN1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1
",3.3757,0.665545185724,2.8456422752111297
"CC[C@@H](C)Oc1ccc(NC(=O)N(CC)Cc2ccccn2)cc1
",4.3129,0.789924643675,2.5073922097510053
"CC1=NN(C(=O)c2ccc(F)cc2)[C@@](O)(c2ccc(Cl)cc2)C1
",3.5462,0.8923842472319999,2.7356591900470395
"C[C@H]1CCC[C@@H](NC(=O)COc2ccc(-c3nnco3)cc2)[C@@H]1C
",3.0563,0.901445036466,3.2013466381364277
"COc1ccc(C[NH+](C)Cc2c[nH]nc2C)cc1O
",0.64722,0.754523171215,4.2395999099446025
"C[C@H](c1ccccc1F)N(C)c1cncc(C[NH3+])n1
",1.555,0.916600798327,3.5137113758371985
"Cc1nsc(N)c1-c1nc(-c2ccccc2)nn1C
",2.49622,0.776265103478,2.6443745845501585
"CCc1onc(C)c1NC(=O)N1CCC[C@H]1c1cc(C)ccc1C
",4.53126,0.8611883870550001,3.0085921320850377
"CCC1(CC)CCN(S(=O)(=O)c2csc(C[NH3+])c2)C1
",1.6908,0.906587822252,3.4708110737020315
"Cc1cc(F)c([C@H]2CO2)cc1F
",2.34452,0.589776333793,2.8412249207887346
"CCCOc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1Cl
",3.9447,0.7403894147810001,2.3106094719311656
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1cc(F)c(F)cc1F
",3.5236,0.777300610005,2.774070274259961
"C[C@@H](NC(=O)C1CCN(c2ccc(N3CCCC3)nn2)CC1)c1ccccc1
",3.1706,0.8523009067689999,2.5441203716795826
"Cc1ccc(C(=O)C(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)cc1
",2.08066,0.655475937706,2.10754362129771
"COc1ccccc1-n1cc(S(=O)(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cn1
",0.2248,0.786897381885,3.9354435229313394
"C/C=C(/C)C(=O)Nc1ccc(NC[C@H]2CCCO2)c(F)c1
",3.3213,0.803872394507,2.8021164436331465
"CCOC(=O)c1ccc(S(=O)(=O)[N-]c2c(C)noc2C)c(Br)c1
",3.62474,0.690157848359,3.2090291029986475
"Fc1ccc([C@H](NCc2cnc(-c3cccnc3)s2)[C@@H]2CCCO2)cc1
",4.3541,0.672035854334,3.2458800978966784
"Cc1cccn2c(=O)c(C(=O)NCC3(C4CC4)CCC3)cnc12
",2.31302,0.943609913652,2.6650585229738333
"CC(C)OC(=O)/C(=C\c1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
",3.3173,0.364661136772,2.1538929510021223
"Cc1nn(-c2ccccn2)c2c1[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2
",4.17132,0.688745672946,3.365410439150501
"C[NH2+][C@H](C)C(C)(C)C[NH+]1C[C@@H](C)[C@H](C)C1
",-0.235,0.6665097980420001,6.201869438157427
"CCC(C)(C)C1CCC([NH+]2CCC(N3CCNC3=O)CC2)CC1
",2.0539,0.8202853138840001,4.0010931457549
"CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1
",4.541,0.30036782993,2.46057443582626
"CNC(=O)c1cc(C)ccc1NC(=O)c1nc(C2CC2)n2ccccc12
",3.13202,0.75036184648,2.3276750110653466
"C[C@@H](O)CC(C)(C)CNC(=O)N(C)[C@H](C)c1cc(F)ccc1F
",3.4643,0.8219305165340001,3.3690838179702904
"CCc1nc(C[NH2+][C@@H]2CCCC[C@@H]2[S@@](=O)CC)cs1
",1.8487,0.8771937018539999,4.7996217520299025
"CN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC[NH+](CCc2ccccn2)CC1
",2.0052,0.593563947049,3.4214427929586715
"C[C@H]1CCC[NH+](Cc2ccc(CNC(=O)c3nccn4ccnc34)cc2)C1
",1.4741,0.727852224685,4.148584797486862
"CCO[C@@H]1C[C@H]([NH2+][C@@H](C)Cn2cnc(C)c2C)C1(C)C
",1.6554400000000002,0.8681485198090001,4.68641937312759
"C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1cnc([N+](=O)[O-])c1
",1.1958,0.647212218401,3.3011775030659365
"CCN1CCO[C@@H](Cn2cnc(C)c(Br)c2=O)C1
",1.03492,0.847304841766,3.076707727680505
"CC(C)(C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)c1cccc(F)c1
",3.87638,0.8253715353740001,2.5795212739713307
"Cc1nc2nc(SCC(=O)NC3CC3)nn2c(C)c1Cc1ccccc1Cl
",3.35604,0.6289917403499999,2.4641549092064423
"C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccco2)SC1=S
",4.242,0.60114388328,2.724902075966913
"CC[NH2+][C@H](Cc1cccnc1)[C@@H](C)CC
",1.6221,0.7609987700759999,4.050604306657515
"CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2
",2.29638,0.888383035672,3.091240798728137
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3O)CC2)c1C
",2.48778,0.607175638385,2.3797182410696784
"CCOC(=O)c1c(NCc2ccccc2Cl)c2ccccc2[nH]c1=O
",3.9703,0.654959676136,2.090907790889535
"CCNC(=O)Nc1cccc(NC(=O)CNC(=O)c2cccc(C)c2)c1
",2.5049200000000003,0.640443126374,1.8136564652276217
"COc1ccc(C(=O)NCCc2ccccc2OC)cc1Br
",3.4388,0.8365443366240001,1.7108511487500309
"CC[C@@](C)([C@H](O)c1cscc1Br)[NH+](C)C
",1.8572,0.875661836731,5.112514027705698
"CCNS(=O)(=O)c1ccc(OC)c(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c1
",2.1115,0.8820797709620001,2.860225310524936
"CC(C)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nnc2ccccn12
",5.0716,0.412556582331,2.73281071902249
"O=C(NC[C@@]1(O)CCc2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.6431,0.848021887658,3.104545601240072
"CCN(Cc1ccoc1)C(=O)[C@H](C)CCc1cccc(F)c1
",4.0361,0.7453828055220001,2.809082507510581
"COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[NH+](C4CCN(C(C)=O)CC4)C[C@H]23)cc1
",0.9252,0.833478291813,4.524534270864532
"CC(C)Cn1cncc1Cn1ccnc1-c1cnc(-c2ccco2)nc1
",3.5009,0.520995040704,2.8522128902733783
"O=C(CNC(=O)OCC(F)(F)F)Nc1cc(F)cc(F)c1
",2.1918,0.840111045266,2.190635378673928
"COCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",1.5075,0.902970006501,1.6147386871142595
"Cc1cc(C)c([C@@H](C)NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1C
",2.65366,0.8103793844,3.2400921860152714
"COc1cc(C(=O)NCCCc2nc3cc(F)ccc3[nH]2)nc(OC)n1
",1.8718,0.628592150404,2.5189309447651156
"O=C(Cc1ccccc1)N1CCC[C@H](OCc2cccc(F)c2F)C1
",3.7151,0.803361034757,2.5106312301729226
"CC(C)[C@H](C)CC(=O)N[C@H]1C[C@H](C)N(c2ccccc2)C1
",3.4522,0.880625080199,3.198390876329244
"C=CC[NH+](Cc1ccccc1)C1C[C@H](C)O[C@@H](C)C1
",2.2135,0.8037026993790001,4.5202602135683625
"O=C([O-])[C@@H](CCOC(F)(F)F)Cc1ccccc1Cl
",2.1751,0.810600724287,3.2399221501904822
"CCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3
",1.6452,0.458178589185,2.4007428719715644
"C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1c1c(F)cccc1F
",1.6909,0.791491098534,3.185442567660621
"COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)[C@@H]2/C=N/CC[NH+]2CCOCC2)cc1
",1.6579,0.544053518262,4.135782815762363
"CC(C)[C@@H](CS)CN1C(=O)CC(C)(C)C1=O
",1.9735,0.608582312508,3.4180369121213503
"CS(=O)(=O)c1ccccc1NC(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1
",1.6147,0.702473193855,3.8628270347553832
"COc1ccc(-c2nsc3c(N4CCC[C@@H](C)C4)ncnc23)cc1
",3.9982,0.6957818792110001,2.87201257820608
"Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1
",3.95204,0.553434987453,2.663117071783065
"Cc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c(F)c1
",3.12944,0.824129774851,2.6455624483359497
"C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
",2.5229,0.771615332996,3.4011277252181835
"O=C(N[C@H]1CCCc2ccc(F)cc21)[C@H]1CCOc2ccccc21
",3.8856,0.880065915332,3.0138325632721887
"COCCCN/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O
",2.8874,0.556671220006,2.9422279861295197
"CCc1nn(C)c(OC)c1CNC(=O)NCc1ccc(-n2cccn2)cc1
",2.1762,0.671374209361,2.5362736141856743
"Cn1cccc1C(=O)O[C@H](C(=O)NC1CC1)c1ccccc1
",2.2018,0.8633800481020001,2.5712167506867605
"Cc1ccc(NC(=O)C(=O)NCc2cccc(CN3CCO[C@H](C)C3)c2)cc1F
",2.6097200000000003,0.756429501691,2.6151955721779188
"COc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1
",1.0032,0.673059884711,4.413330611867863
"O=C(C[C@H]1C(=O)Nc2ccccc21)NCc1ccc(-n2cccn2)cc1
",2.6145,0.743325862622,2.7296066494518456
"CC/[NH+]=C(/NC[C@@H]1CCC[C@H]1O)N(C)Cc1ncnn1C
",-1.546,0.479859048592,4.360953623707633
"CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)nc2)cc1
",4.1558199999999985,0.869464291226,2.1958477124646425
"Cc1cc(C)c(NC(=O)c2ccc(-c3ccccc3)s2)c(C)c1
",5.59266,0.652132180583,1.9008808380625892
"CC[C@@H]1CC[C@](C#N)(C2(O)C[NH2+]C2)C1
",0.01458,0.67059571639,5.162961432308027
"COc1cc(C2=NO[C@H](C(=O)N3CCCC3)C2)cc(OC)c1OC
",1.8278,0.827108864805,2.7686324812442202
"COc1ccc(-c2nc(Br)nc3ccccc23)cc1
",4.0679,0.644158273826,1.946863488979062
"Cc1ccccc1Nc1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)s1
",4.87602,0.5427164986540001,2.6733066756195445
"O=C(NC1CC1)N(Cc1ccc(O)cc1)CC1CC1
",2.4762,0.853522601303,2.0521325429439674
"O=[S@](Cc1cccc(Cl)c1)Cc1nnnn1C1CC1
",2.1103,0.851012293191,3.0980648349566966
"CSc1ccc(Cl)cc1NCC(=O)NCc1ccco1
",3.3832,0.787501837387,2.1846834067274687
"CCCn1c(S[C@@H](C)C(=O)Nc2cc(F)ccc2C)nnc1-c1ccncc1
",4.31692,0.5744191667949999,2.6509213263902005
"O=C(NCCOc1cccc(C(F)(F)F)c1)N[C@H]1CCC[C@@H]1CO
",2.5444,0.6922092029800001,2.9723527043251643
"S=c1[nH]ncn1NCc1ccc(Cl)c(Cl)c1
",2.99119,0.8377421619140001,2.626717706117564
"N#CCn1cnc(Cl)c1Cl
",1.71348,0.6580483664760001,2.989777058983206
"CC(C)N1[C@H]2CC[C@@H]1C[NH+](CC(=O)N(C1CC1)[C@@H](C)C1CC1)CC2
",1.3059,0.80206018574,5.628603917927254
"CC(C)COc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1
",3.8562,0.5613330238600001,2.498436822407317
"Cc1cc(F)cc(/C([O-])=N/S(=O)(=O)c2ccccc2F)c1
",1.76902,0.6453277480340001,2.7632743896629397
"COCc1nc(C(=O)Oc2ccc(NC(=O)c3ccco3)cc2)cs1
",3.354,0.526622246555,2.2065243130997185
"COC[C@H](C)NC(=O)N[C@H](C)CSC
",1.072,0.713267278263,3.215903362497325
"C#CCN1CCN(C(=O)NCCc2nc3ccccc3n2CC)CC1
",1.5591,0.8490562066580001,2.3423031592535644
"Cc1cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2[O-])c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1
",2.00864,0.5320953781050001,3.4019666582468098
"O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.9859,0.742874116029,3.3154367679680794
"N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1O
",1.11546,0.350367760794,2.892471933011125
"COc1ccccc1/C(C)=C/C(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc(C)cc2C)c(Cl)c1
",5.40364,0.441675990353,2.8623748855482485
"Cc1nnc([C@H]2CCN(C(=O)NC(C)C)C2)o1
",1.28532,0.851909453361,2.8948577051330737
"COCC1CCN(C(=O)c2ccc(C[NH3+])o2)CC1
",0.5201,0.867002931334,2.83529596897834
"Cc1ccccc1NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O
",3.61412,0.910705631569,2.4862924765167254
"O=[N+]([O-])c1ccc2nnn(C(=S)c3ccc(Br)cc3)c2c1
",3.3258,0.389586133421,2.5200944678897965
"Cc1ccc(CNC(=O)C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)s1
",1.88022,0.706449676874,3.323324874079045
"CC(C)(NC(=O)N1CCCC1)/C(N)=N/O
",0.3168,0.273511700524,2.5544173495731464
"Cc1ccc(-c2c(C)sc3nc(C[NH+]4CCN([C@@H]5CCS(=O)(=O)C5)CC4)[nH]c(=O)c23)cc1
",1.15604,0.6013187629169999,4.019700316273875
"CN(Cc1ccccc1Cl)C(=O)c1ccccc1C(=O)c1ccc(F)cc1
",4.9823,0.559671419962,1.8742194841052289
"Cc1ccc([C@H](CNC(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)[NH+]2CCCC2)cc1
",1.07852,0.655775095133,5.023570972862204
"COc1ccc(CC(=O)[C@@H](C#N)C(=O)NC2CCCCC2)cc1
",2.39548,0.818027373264,2.659195269928695
"CC[NH2+][C@H]1CC[C@@H](Cc2cccc(O)c2)C1
",1.6867,0.80213459463,4.0489344266993035
"COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1
",4.07404,0.410307844299,2.957721121383408
"Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1[N+](=O)[O-]
",0.41382,0.65568593069,2.234429045533384
"Cc1ccc(NC(=O)NC(=O)CSc2nnc(C3CCCCC3)n2N)c(C)c1
",3.0968400000000003,0.516307811471,2.3604505826373465
"Cc1ccc2nc(C)cc(C(=O)NCCc3cscn3)c2c1
",3.28064,0.7906544641,2.2375629176263168
"Cc1ncsc1C(=O)NCc1ccc2c(c1)OCCO2
",2.15272,0.943930757106,2.206501737036
"Clc1ccc(-c2cn3nc([C@H]4CCCO4)sc3n2)c(Cl)c1
",4.6161,0.653275353327,3.115935846458717
"[NH3+][C@@H](CNC(=O)c1cccc2ncccc12)C1CC1
",0.9851,0.868194409922,3.0543161170079776
"CCC(=O)N1CCN(C(=O)Cc2ccc(Br)s2)CC1
",2.1339,0.845295840511,2.1753397998380155
"CSc1ncc(C(=O)NC2CCCC2)c(Cl)n1
",2.5243,0.520626391441,2.2776983126097883
"CCN(CC(=O)NC(C)C)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
",3.9521,0.7947558183679999,2.305764318002405
"CN(C)C(=O)[C@H]1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
",3.4123,0.742346148946,2.6801747120250603
"COc1ccc(C(=O)N2CC[NH+](C[C@H]3CCOC(C)(C)C3)CC2)cc1
",1.2411,0.901815142937,3.8062752171718413
"O=C([O-])COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12
",2.9335,0.347015889148,2.4717391830499427
"COc1ccc(/C=N/N2[C@@H](S)N=N[C@@H]2[C@@H]2C=C(C)N=N2)c(OC)c1OC
",3.0918,0.6022552499989999,4.705717401586888
"O=C(NC1CC1)c1ccc(CN(c2ncnc3[nH]ncc23)C2CC2)cc1
",2.4141,0.7143656910709999,2.520550720232892
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)c(N)c1
",2.3611,0.8683190100020001,2.576396393142101
"O=C(NCc1cccnc1)c1ccc(=O)n(Cc2ccc(F)cc2)n1
",1.7557,0.774646295768,2.0074377746381806
"Cc1ncsc1CN(C)C[C@@H]1CCCC(C)(C)C1=O
",3.27872,0.834072304008,3.405232487816658
"CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CCN(C(=O)C[C@H](C)n1ccnc1)C2
",2.2826,0.793120202545,3.6832009312998872
"CC(C)[C@H](O)CCNC(=O)N[C@H](C)c1cccc(Cl)c1Cl
",3.7606,0.720431045089,2.9883071159780763
"O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2cccc(Br)c2)N1Cc1ccncc1
",4.9796,0.461911959335,2.7691361372369645
"C[C@H]1CCC[C@](CNC(=O)c2cc3c([nH]c2=O)CCCC3)([NH+](C)C)C1
",1.0769,0.773861330448,4.220260885568703
"Cn1cc(CCC(=O)NNc2ccc(-c3ccccc3)nn2)cn1
",1.953,0.6814864709180001,2.316000496297709
"CCc1cccc(C(=O)NCCCC(=O)NC2CC2)c1O
",1.7432,0.674403912184,2.017865901599277
"Cn1nccc1-c1nc2c3cnn(-c4ccccc4)c3ncn2n1
",1.8637,0.499771396601,2.6039690986812416
"CCn1cc([C@@H]2OCC[C@@H]2C[NH2+]Cc2cccs2)cn1
",1.8057,0.888356091443,4.421216150687764
"COC(=O)CCSc1cc(OC)cc(F)c1[N+](=O)[O-]
",2.3977,0.34624739155999995,2.494591024972479
"N#Cc1ccc(OCCNC(=O)c2c[nH]nc2-c2ccc(F)cc2)cc1
",2.89628,0.663446489548,2.4085833356175077
"COc1ccc(C[C@H](C)CNC(=O)c2ccc(C(N)=O)cn2)cc1
",1.7977,0.8162403097419999,2.4604353008565627
"CCCc1cc(C(=O)NC[C@H]2CCOc3ccccc3C2)no1
",2.9983,0.911691679858,2.8157484696107584
"C[C@H](CO)[C@H](C)NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",2.3886,0.8194185629999999,2.7934888610691555
"Cc1ccc([C@@H](C)NC(=O)[C@]2(C)Oc3ccc(Cl)cc3NC2=O)c(C)c1
",3.92384,0.775299574106,3.1206847045576254
"CC[NH+]1CCc2nc(-c3ccccc3)n(CC(=O)N3CCOc4ccc(C)cc43)c(=O)c2C1
",1.60522,0.668430099229,3.757495209434888
"Cc1ccsc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
",3.21392,0.688919272621,3.0340435671767345
"CC(C)N1C(=O)CC[C@@H]([NH3+])[C@H]1c1cccc(C2CC2)c1
",2.2464,0.903968049524,3.7430246655627184
"CCC(C)(C)NC(=O)c1cn(-c2ccc(Cl)cc2)nn1
",2.8391,0.935803908243,2.250938732454376
"O=C1CCC(c2nc(-c3cnccn3)no2)=NN1Cc1ccc(F)cc1
",2.1924,0.715996519087,2.6457831331883557
"CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)cc(C)c2)cc1
",3.99264,0.7872750097519999,1.8348474652815268
"COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1
",3.88632,0.6135485432819999,2.1005247044259767
"Cc1ncc(CC(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c(=O)[nH]1
",1.11632,0.863442587166,3.2571711302638438
"CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)C(=N)N12
",3.56067,0.355817987987,3.0676756433098147
"Cc1cc(F)ccc1CC[NH2+][C@@H]1C[C@H]2CC[C@@H]1C2
",2.42862,0.8424835360549999,4.939561944188035
"Fc1cnc(Cl)nc1N[C@H]1CCCOC1
",1.86,0.794810159371,2.988217585072112
"C[C@@H]1C[NH+](C)[C@H](C)C[C@H]1NCCOc1ccc(C(F)(F)F)cn1
",1.3804,0.8089718168610001,4.5481861526039244
"O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3s2)o1
",4.8086,0.563352222843,1.8948440716163668
"Cc1ccccc1NC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
",4.59742,0.525831208433,2.0584033566923203
"Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C[NH+](C)C)cc1
",2.3420400000000003,0.920823403476,3.803397972571373
"Cc1c[nH]/c(=N/C(=O)c2ccc3c(c2)CCC(=O)N3C)[nH]1
",1.30132,0.8366779279880001,3.1284146764947516
"O=C(Cc1cccc(OC(F)F)c1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",4.1562,0.815617012892,2.876944134054348
"Cc1cc(C(=O)Nc2ccc(Cl)nc2)nn1-c1ccccc1
",3.4814199999999995,0.736597945028,2.0130859945493937
"Cc1ccc(CNc2ncccc2[N+](=O)[O-])cc1
",2.91032,0.6562159990609999,1.850872439566576
"C[C@@H](CNC(=O)N1CCCCC[C@@H]1c1ccco1)N1CCOC[C@H]1C
",3.0155,0.898016231812,3.5315631472461284
"Cc1ccc(NC(=O)CS(=O)(=O)CC(C)C)c(N)c1
",1.5865200000000002,0.8106014036839999,2.233779712755286
"CC[NH2+][C@@H]1CC[C@@H]([NH+](C)C2CCCCC2)C1
",0.3382,0.705358396047,5.820329533575009
"O=C([O-])COC1CCN(Cc2nccs2)CC1
",-0.126,0.7562432116760001,2.9002942113539003
"CSc1ccc([C@H]([C@H](C(=O)c2cccs2)N2CCOCC2)N2CCOCC2)cc1
",3.427,0.483163968765,3.383684758372885
"C[NH2+][C@H](c1c(C)cc(C)cc1C)[C@H]1CCO[C@@H]1C
",2.27116,0.873990606207,4.4354799665747455
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@@H]1CCN(c2ccccc2)C1=O
",3.05536,0.6561997116889999,2.8978859974143454
"CS(=O)(=O)c1ccc(C(=O)NNC(=O)C2CCCC2)cc1
",1.0413,0.827167889946,1.8583701456311084
"O=C([O-])CCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S
",2.2584,0.543378253279,3.0154508669651143
"CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@H]1c1coc2ccc(C)cc2c1=O
",4.48202,0.6525140420910001,3.5848491513137852
"CCc1nn(C)c(OC)c1CN1CCC[C@@H](c2nc(C)cs2)C1
",3.13562,0.8311340239899999,3.1837344415263287
"CCCc1nc(C)c(C(=O)NCCn2c(C(C)C)n[nH]c2=S)s1
",3.21151,0.738178687877,2.706915597149658
"C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
",0.9025,0.673566149568,3.397347739581525
"NC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1
",0.4479,0.7601490361759999,1.757157900654594
"O=C(Cc1c(F)cccc1F)Nc1cc(F)ccc1-n1cccn1
",3.4708,0.778345289091,2.165922849238888
"FC(F)(F)CNCc1n[nH]c(-c2ccccc2)n1
",2.1236,0.883952303996,2.437930358118612
"C[C@@H](C#N)C(=O)N1C[C@H](C)[C@@H](C)C1
",1.2604799999999998,0.61656659179,3.7884743986348735
"CC[C@H]1CC[C@@](C[NH3+])([C@H](O)c2ccc(C(C)C)cc2)C1
",3.2818,0.837178854509,3.9719275316357487
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3C[C@@H](C)O[C@H](C)C3)C2)nc1
",2.7707200000000003,0.8955615316140001,3.3661058104383104
"O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@@H]1C[C@H]2CC[C@@H]1C2
",3.7611,0.612934363474,4.135418525224672
"CC[C@@H](CC#N)N[C@@H]1CC[NH2+]C1
",-0.39602,0.622428227606,5.172327099616963
"CC(=O)N[C@H](C)C(=O)O[C@@H]1CCc2ccc(Cl)cc21
",2.3951,0.866077961823,3.021910917515055
"COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1
",2.34068,0.5023215867499999,2.4416495738262127
"Fc1cc(NCc2ccn(-c3ccccc3)n2)ccc1OC(F)F
",4.2249,0.704482492255,2.1939980213813217
"C[C@H](NC(=O)c1cccc(C(F)(F)F)c1F)C(=O)NCc1ccco1
",2.8722,0.801501762875,2.6896147143358213
"C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2
",2.14868,0.831129452584,2.4952600032104613
"COc1cccc(CC(=O)NC2CCCCCC2)c1
",3.0767,0.8356678472460001,1.6746078246433989
"C#Cc1cc(F)c(NC(=O)N(C[C@H]2CCOC2)C2CC2)c(F)c1
",2.9789,0.8581380851379999,3.2341142381239623
"Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccncc1
",3.80894,0.499721293127,2.4286993074634657
"Cc1ccc(OCCNC(=O)N(C)Cc2cccc(C#N)c2)cc1
",3.0871,0.820656062992,1.9917606320443169
"CCO[C@@H](CCNC(=O)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CCCC1
",3.0845,0.740647876981,4.1180403665548235
"O=Cc1ccc(-c2ccc(-c3ccccc3)cc2)o1
",4.4261,0.614303203123,1.7606838336344062
"COc1ccc(N2C[C@H]3CCCC[NH+]3C[C@H]2C)cc1Cl
",1.9945,0.90329874194,4.501475783384001
"CCOC(=O)CN[C@@H](c1ccccc1)c1ccc(F)cc1
",3.0678,0.819989461489,2.2281436144284523
"Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4c(ccc5ccccc45)OC(=O)[C@@]32C(=O)c2ccco2)cc1
",5.51592,0.177303329091,3.7565774654692423
"CC[NH2+][C@@H](CSC1CCCC1)c1ccc(Cl)c(OC)c1
",3.6488,0.8090977829449999,3.708639918942376
"CCCCn1c([O-])c(C(=O)c2cccc(OCC)c2)c(C)c(C#N)c1=O
",2.5318,0.711705187659,2.71350619585586
"C[C@@H]1C[C@H](NC(=O)CCSc2nnnn2C)CC[NH+]1Cc1ccccc1
",0.4445,0.701602759361,4.261375938994686
"Cc1n[nH]c(SCC(=O)NCCc2csc(-c3ccccc3)n2)n1
",2.68762,0.631132183049,2.5451741226713374
"CCCN(C(=O)Cc1ccc2ccccc2c1)[C@H]1CCS(=O)(=O)C1
",2.8080000000000003,0.831819156164,2.6380306712894668
"C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC[C@@H](O)C(C)(C)C)cc1c32
",1.9347,0.691690352429,3.492445476298794
"O=C(Cc1coc2cc3c(cc12)CCC3)NC(C1CC1)C1CC1
",3.7688,0.8862992891789999,2.607991521225582
"CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NN1Cc2ccccc2C1
",2.5495,0.875307120282,2.8578200378053062
"CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1ccc(N(C)C)cc1
",3.0483,0.5750550141399999,2.277602786119237
"Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1nccs1
",2.51842,0.665676767686,3.144765020156949
"CC[C@@H]([NH2+]Cc1cccc(O)c1)c1nccs1
",2.0634,0.855713010132,3.9138459478933534
"CCc1cccc2c(C3CC[NH+](CCCOC(=O)NC(N)=O)CC3)c[nH]c12
",1.6876,0.584280790356,3.697992894904956
"CCCn1ccc2ccc(NC(=O)NCC(=O)NC)cc21
",1.9188,0.790636136275,2.1745390571987926
"C[C@@H]([NH2+]C[C@@H]1CCCN(c2ncccn2)C1)c1ccc(F)cc1N(C)C
",2.2227,0.862525539531,3.9259953016118834
"Cc1cc(NC(=O)[C@H]2COc3ccccc3C2)n(C)n1
",1.91832,0.912921312477,2.6874690687399463
"Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1
",2.90922,0.414498016038,3.3119137419097298
"O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)[nH]n1
",5.1403,0.591147653424,2.1909179510021217
"O=C(CCc1ccc(Cl)c(Cl)c1)NCC1(c2ccncc2)CC1
",4.169,0.817442879753,2.254483914985668
"CCCc1nn(C)c2c1[nH]c(=S)n2[C@H]1CCCC[C@@H]1CC
",4.52619,0.806116791964,3.7461726589097215
"CC1(C)CCC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)[C@@H]1[NH3+]
",-0.8508,0.63561214828,6.375488434659394
"N#CC1=C(C(C#N)C#N)N[C@@](O)(c2ccccc2)[C@@H]([n+]2ccccc2)[C@@H]1c1ccccc1
",3.18854,0.623642754437,4.106751496274788
"C[NH+](C)[C@H](CNC(=O)NNC(=O)OC(C)(C)C)c1ccccc1
",0.6111,0.624194904243,3.5517048786326466
"CC(C)(C)NC(=O)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
",1.2649,0.507702226625,3.75049164710942
"CC(=O)Nc1sc(C)c(C)c1C(=O)N1CCCC1
",2.55934,0.892171020772,2.091121548440896
"Clc1ccc(-c2noc(CSCCc3ccncc3)n2)cc1
",4.2609,0.6059012963229999,2.190246670796224
"COc1cccc(CC(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)c1
",1.5581,0.8018238620039999,2.2172626647480715
"CCC(=O)Nc1cccc(NC(=O)NCC2(c3ccccc3F)CC2)c1
",4.0275,0.705849182323,2.1466526717608154
"CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
",1.1756,0.860845673548,2.194296575836839
"COc1ccc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3ccc(C)cc3Cl)c2c1
",4.2366199999999985,0.41625133588,2.33783657889688
"CSCC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O
",1.8601,0.8312102482879999,2.5818415738343514
"Cc1ccc(/C=N/NC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1
",2.70272,0.5701608103570001,3.2129377971559685
"CSc1ccc(NC(=O)CCc2cccc([N+](=O)[O-])c2)cc1
",3.888,0.482130772918,1.865782910536634
"CC[NH+]1CC[C@@H]([NH2+]CCCNC(=O)C(C)C)[C@H](C)C1
",-0.9747,0.538240752728,5.531776978854358
"CCc1cccc(NC(=O)CCC(=O)N[C@H](C)c2ncn[nH]2)c1
",1.9632,0.7309123577809999,2.6637389385677483
"CCc1n[nH]c(-n2ccc3nc4ccn(C[C@H]5CCCO5)c(=O)c4cc3c2=O)n1
",1.5601,0.533094342716,3.4387190913416834
"COC[C@@H]1CN(C(=O)NCC[C@@H](C)c2cccc(C(F)(F)F)c2)CCO1
",3.2558,0.8181140784800001,3.173806995998578
"CCC[C@H](NC(=O)c1cc(OC)c(OC)cc1C)c1ccc2c(c1)OCCO2
",4.05462,0.7502833599,2.6393764383668312
"C[C@H]([NH2+][C@H]1c2ccccc2C[C@H]1O)c1ccc(F)cn1
",1.5034,0.8987799930949999,4.168745419011532
"Cc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2)no1
",4.26932,0.548657919698,2.492429434703629
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccn(-c3ccccc3F)n2)C1
",1.1652,0.871594259976,3.0260204609421546
"CC[C@H]1CCCCN1C(=O)C[NH+]1CCC(C)(C)C1
",1.0923,0.810643154336,4.470493778680678
"Cc1ccc2c(c1)N(C)C(=O)[C@](C)(C(=O)Nc1cccc(C)n1)O2
",2.4510400000000003,0.8606894550669999,2.8875701406436427
"COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)cc1
",4.5099,0.540023949553,3.511207403771268
"Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccccc1OC(F)F
",5.11132,0.6445196708659999,2.074083651739741
"Cc1cc(C(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)ccc1[N+](=O)[O-]
",4.22462,0.452833581324,1.9001685382326965
"C[C@H]1C[C@@H](C)CN(c2oc(Cc3ccccc3)nc2C#N)C1
",3.619380000000001,0.845288677633,3.1688582813040918
"Cc1ccc(-c2cc(CNC(=O)CCN3C(=O)/C(=C/c4ccccc4)SC3=S)on2)cc1
",4.55772,0.39105507981,2.3745582306902517
"COc1ccccc1-c1nc(-c2cccc(OCC(=O)Nc3ccccc3)c2)no1
",4.4297,0.471825393292,1.9484518299409888
"C[C@H]([NH2+][C@H]1CCCc2occc21)c1ccc([N+](=O)[O-])cc1
",2.8898,0.6882352596340001,4.081976896197856
"COc1cc(/C=C/c2nc(C#N)c(N3CCOCC3)o2)cc(OC)c1OC
",2.57908,0.763471025015,2.6198450427571025
"O=C(CSc1ncccn1)N/N=C/c1ccc(Cl)cc1Cl
",3.0258,0.388588969986,2.2557343896629405
"COC[C@H](C)OC(=O)C1(c2cccc(F)c2)CCCC1
",3.2156,0.764992982232,2.8266562289481603
"Cc1cccc(OCC(=O)NC[C@H](c2ccc(C)o2)[NH+]2CCCCC2)c1
",2.20154,0.801060849876,3.7733848680753277
"Cc1cc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)on1
",3.49282,0.922272754337,2.582266529408209
"C[C@H](Oc1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc1)C(=O)[O-]
",0.6787,0.514747157912,3.486667159942728
"COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1Cl
",4.53612,0.492785055705,2.264205092461397
"COc1cc(C(=O)Nc2c(C(=O)c3ccc(C)cc3)oc3ccccc23)cc(OC)c1OC
",5.2503199999999985,0.376922595202,2.1755388121475008
"CN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)CCCn1cc[nH+]c1)c1ccccc1O2
",2.1035,0.8427320892560001,4.5892023671073705
"Cc1ccc([C@@](O)(CC(=O)N(C)CCc2ccncc2)C(F)(F)F)o1
",2.82412,0.8585154665270001,3.1750873387702097
"Cc1cc(C)cc(NC(=O)NC[C@@H]2CC[NH+](Cc3cnn(C)c3)C2)c1
",1.26344,0.775001040008,4.1295045011080935
"CC(C)(C)C(=O)N1CCC(C(=O)[C@@H](C#N)C(=O)NC2CCCC2)CC1
",2.03878,0.791747092904,3.0244880175032414
"CN1CCN(C(=O)c2nc(-c3ccccn3)no2)CC1
",0.5192,0.809515012172,2.2497494823940904
"C[C@H](Nc1nc2c(N)cccc2o1)c1ccc(Cl)cc1Cl
",4.8899,0.64482834266,2.9059860655366645
"Cc1nc(C)c(C[NH2+][C@@H](C)c2c(C)noc2C)s1
",2.18938,0.925397429246,4.122272343065118
"CS[C@H](CO)[C@@H](C)NC(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C
",2.88072,0.739938115043,3.5341054663219382
"O=C(Nc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1
",2.7176,0.7964163958849999,2.0173092299874082
"CCCCOCCN1CC(=O)N2CCC[C@H]2C1=O
",0.6363,0.66542518851,2.8176171394452094
"Cc1ccsc1/C=N/n1c([S-])nnc1C(C)C
",2.5594200000000003,0.631220379112,3.5930011153921115
"Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1
",2.5612,0.596172184012,2.2852661927985953
"CN1C(=O)CC[C@@H](C(=O)Nc2cnn(CC[NH+](C)C)c2)[C@H]1c1cccc(F)c1
",0.7149,0.779193275131,3.9572239565230234
"Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccco2)c1
",4.735,0.296323470067,2.7802231536984205
"COc1ccc(-c2csc(N(C)C(=O)COc3cccc4ccccc34)n2)cc1
",5.0137,0.434294568681,2.137650086356391
"Cc1cc(C[NH+]2CC[C@@H](NS(C)(=O)=O)C2)c(C)n1C1CCCCC1
",1.31654,0.847207067502,4.395326068274649
"COCCn1cnc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)nc3)cc2c1=O
",0.3376,0.6167174360859999,2.3980625742484616
"Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)C(C)(C)[NH3+])C2)CC1
",1.12852,0.904936817596,3.055605735667429
"O=C([O-])CN(Cc1nnc(-c2cccs2)o1)CC(F)(F)F
",0.9123,0.79857927923,3.0866457424480838
"Cc1nn(CN(Cc2cccs2)CC(F)(F)F)c(C)c1[N+](=O)[O-]
",3.4916400000000003,0.5788644869,2.7565032965470344
"CCOC[C@H]1CCN(C(=O)Nc2c(C)cccc2C(C)C)C1
",4.0087199999999985,0.861063125176,2.648897298219609
"COc1ccc(N)cc1C(=O)N1C[C@H]2CCC[NH+]2C[C@H]1C
",0.16899999999999998,0.7829493603650001,4.5201910921274715
"NC(=O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3)cc1)[C@@H]1CC=C[C@H]21
",5.191,0.561356688909,3.232710594157327
"CCO[C@H]1C[C@H]([NH2+]Cc2c(C)noc2C)[C@]1(C)CC
",1.94854,0.8616489394869999,4.684472245126548
"COc1cccc(-c2nc(CN3CC[NH+](CC(=O)Nc4cccc(F)c4)CC3)cs2)c1
",2.297,0.591874165282,3.13908062667932
"COc1ccc2c(c1)[C@H]([NH2+]C[C@H]1CCC[C@@H]1NS(C)(=O)=O)CCO2
",0.8001,0.803757319937,4.221371751258601
"CCS(=O)(=O)c1ccc(C(=O)N(C2CC2)[C@H](C)c2ccco2)cc1
",3.439,0.78585398869,2.7724267840002863
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2occc2-c2ccccc2)C1
",2.1004,0.900933237741,2.980370716538337
"CC(=O)c1cccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)c1
",2.0788,0.755220159211,2.7686165920405426
"C[C@@H]1CCN(c2cc(-n3cccn3)nc(N)n2)[C@H](C)C1
",1.8693,0.90893307646,3.3765557513190667
"COCc1ccccc1C(=O)N1CCC[C@@H](c2nc(C)cs2)C1
",3.61772,0.837735562422,2.6752372494876
"CCCOc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1Br
",2.8153,0.705449352767,1.909019129153231
"COC(=O)CCC1CC[NH+](Cc2ccc(OC)cc2)CC1
",1.4433,0.8148793710169999,3.2967736204321696
"C[C@@H](CO)NC(=O)NCc1cccc(Cn2ccnc2)c1
",1.1114,0.7545105436740001,2.6269382298130672
"Cc1cscc1C[NH2+]Cc1ccc(C(C)(C)C)cc1
",3.61762,0.854344637042,3.3504681017248084
"N#Cc1ccc(NC2(CO)CC2)c([N+](=O)[O-])c1
",1.40328,0.610854259613,2.5905685885295195
"O=C(Nc1ccc(F)c(F)c1F)[C@H]1COc2ccc(F)cc2C1
",3.4328,0.664431402614,2.667475536200886
"N#CCN(Cc1ccc(Cl)nc1)c1ccccc1
",3.26518,0.6131608731629999,2.191389982204932
"C[C@@H]1CCC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@@H]1C
",4.047,0.7314125400020001,3.201189180205425
"C[NH+](C1CC1)[C@@H]1CCCC(=O)C1
",0.1752,0.639516515431,5.04119896304765
"[NH3+]C1CCN(CC(=O)Nc2cc(Cl)ccc2C(=O)[O-])CC1
",-0.6517,0.804390394146,3.066337254384424
"CC[C@@](C)(NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1)c1nccs1
",-0.1225,0.750422935927,4.466314257530729
"CCN(Cc1ccc(Cl)c(Cl)c1)S(N)(=O)=O
",2.0188,0.922918440442,2.205222101721958
"C[C@H]1OCC[C@@H]1C(=O)N1CCC(C(N)=S)CC1
",0.9361,0.758056338548,3.423344456624246
"CCc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C([O-])C(=O)N2c2nccs2)cc1
",3.24682,0.43472371559,3.4617231396043917
"O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc(SC(F)F)cc1
",3.2935,0.670513545255,2.170978159253566
"COC(=O)[C@H](NC(=O)C1=Cc2ccccc2OC1)c1ccc(C)cc1
",2.80132,0.86603972408,2.72216817491832
"O=C(CCn1cnc2ccccc2c1=O)NCc1nc2ccc(F)cc2[nH]1
",2.1184,0.568743828993,2.240315902666424
"CNC(=O)c1ccc(OC(C)(C)C)cc1
",2.2235,0.809276440758,1.6987527341885331
"C[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)C(C)(C)C
",2.2907,0.856576160301,4.054655574593896
"Cn1cnnc1CCN[C@@H]1CCc2cc(N)ccc21
",1.2169,0.817769948617,2.9914160703879333
"Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C=C2CCSCC2)c1C
",2.94564,0.8223615373370001,2.893716354285875
"C[C@H](Cc1nc2ccccc2s1)Sc1nnc(N2CCCC2)s1
",4.4713,0.599265989162,3.0129197669701164
"COc1ccc(/C=C/C(=O)N(C(C)C)C2CCOCC2)cc1F
",3.2635,0.768593230988,2.47399674412768
"Cc1ccccc1Cn1cc(NS(=O)(=O)c2ccc(Br)cc2)cn1
",3.80312,0.679842710232,2.0229389125873034
"CCOC(=O)N1CCN([C@@H]2CCOC2=O)CC1
",0.076,0.659088415601,2.729251383529146
"COC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1I
",3.9835,0.588003491697,1.843148925471958
"C#CCN1CCN(C(=O)C[NH+]2CCC[C@@H](CNC(=O)C(C)C)C2)CC1
",-1.1691,0.626481978055,4.3094934130412295
"Cc1nn(C(C)C)c(C)c1NC(=O)[C@H]1CCCN(c2ncccn2)C1
",2.72594,0.919875797744,2.8649461752278693
"Cc1ccc(C(=O)N(C)C[C@@H](O)CN2CCOCC2)cc1Cl
",1.41352,0.89798477686,2.6071273108299504
"CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O
",2.4999,0.7728926105159999,2.754586528121772
"CNc1cc[nH+]c(CN(CC2CC2)C(C)C)c1
",2.1628,0.819837139184,3.7841369582726343
"COC[C@](C)(NC(=O)c1ccc(S(C)(=O)=O)o1)c1ccccc1
",1.9747,0.875585647925,3.0552164702668194
"CC(C)Cc1noc(C[NH+]2CC[C@@H](C)[C@@H](O)C2)n1
",0.0537,0.819073318073,4.9494194139844785
"COc1ccccc1N1CCN(C(=O)NCC(C)(C)C[C@@H](C)O)CC1
",2.3239,0.828338964483,2.736410494386972
"Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(O)cc3)nc12
",0.57194,0.52470540268,4.12448528284326
"CC[C@](C)(C(=O)[O-])n1nnnc1-c1ccco1
",-0.1918,0.751843001458,3.719997148668261
"NOc1cncc2nnnn12
",-1.2282,0.542570205131,3.548899855528
"CCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1OCC
",2.7865,0.7463747956569999,2.328839697715104
"COc1cccc(N2C(=O)CN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]2C)c1
",2.6995,0.778009831513,2.7598467869154675
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)C1
",0.1703,0.660071324278,3.7317261507383135
"CCn1cc(NC(=O)C(=O)NCCc2cccc(O)c2)ccc1=O
",0.8712,0.7196509855419999,2.2035434813723374
"CC(C)n1nc(C(=O)NC2(C(N)=O)CCCCC2)c2ccccc2c1=O
",1.8954,0.877436306101,2.494652566386737
"C[C@H]1CN(C)c2ccccc2CN1C(=O)NCc1cccs1
",3.2982,0.90679190448,2.8261802742599613
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCCc2cccc([N+](=O)[O-])c2)c1
",2.4841,0.498113836425,2.070904447759567
"Cc1nc(-c2cccc(CNc3cc(C)[nH+]c4ccccc34)c2)n[nH]1
",3.66794,0.583639576581,3.1334229959237447
"COc1c(C)cc(C(=O)[C@@H]2CCCN(c3ccnc(N)n3)C2)cc1C
",2.7835400000000003,0.8569179856829999,2.839279362041056
"O=C(CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(F)c(F)c1F
",2.5249,0.741448623694,2.7108123907299517
"CCN(CC)C(=O)N1CCC(C(=O)NC[C@@]2(O)CCCc3ccccc32)CC1
",2.5005,0.814383579706,2.9839353478118187
"O=C(c1ccc(OC(F)F)cc1)N1CCN(C[C@@H]2CCCO2)CC1
",2.2248,0.8264585852230001,2.50134992173212
"O=C(CCn1c(=O)oc2ccccc21)N[C@H]1CCC[C@H]1Cc1ccccc1
",3.5122,0.711280783441,2.9143754498724515
"CCOC[C@H]1CCCN(C(=O)/C=C/c2cc3ccccc3o2)C1
",3.7211,0.767754119433,2.852064657900081
"O=C(C1CCC(Cn2cnnn2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",1.5526,0.743320790843,2.5365908866707745
"CCOc1ccc(Br)cc1[C@@H](O)[C@]1(C)CCCO1
",3.4503,0.90514775371,3.506748855603755
"C[C@H]1COCCN1c1ccc(NC(=O)C(=O)NC[C@@H](C)C#N)cc1
",1.12608,0.817489407713,3.1252183759669565
"COc1ccc(NC(=O)c2ccccc2)c2nc3ccccc3nc12
",4.0439,0.555198279586,1.8967566102546185
"CC[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1
",4.1286,0.8184972392100001,2.963349782661336
"CCOc1ccc2nc(NC(=O)CNC(=O)[C@@H](C)CC)sc2c1
",2.7958,0.810118869171,2.5217901996624232
"CCN1C(N)=[NH+]C[C@]1(C)c1cc(F)cc(F)c1
",-0.0892,0.7817390029569999,4.134016809950549
"Cc1ccc2nc(SCC(=O)N[C@H]3Nc4ccc([N+](=O)[O-])cc4S3)[nH]c2c1
",3.4892199999999995,0.333081910722,3.3344488129771603
"COc1ccc([C@@H](C)NC(=O)N2CCC(C(=O)N(C)C)CC2)cc1F
",2.4051,0.906296196657,2.5826735378652312
"CC(=O)N[C@H]1C[C@@H](COCc2ccccc2)O[C@@H](Cc2ccccc2)C1
",3.4982,0.810110191636,3.094000611059463
"CCC(CC)(C(=O)C1CCCC1)[NH+](C)C
",1.449,0.739025670025,3.776499657265456
"O=C(Nc1cccnc1)[C@H]1CCCN(c2ncccn2)C1
",1.7267,0.935647199569,2.5139898675301886
"C[C@H](NC(=O)Cn1cnc2ccsc2c1=O)c1cc2ccccc2o1
",3.0816,0.60412048977,2.8180581532498468
"COCCNC(=O)NCCNC(=O)c1ccc(Cl)cc1
",1.0154,0.66682530463,1.7668276085782502
"CC(C)Cc1ccc([C@@H]2C[C@@H]2[C@@H](C)[NH3+])cc1
",2.619,0.801930273867,3.671832239564672
"N#Cc1ccc(/C=C/C[NH2+]CCC[C@@H]2CCCC[C@@H]2O)cc1
",2.46618,0.759346283677,4.013320094490903
"Cc1c([C@H](C[NH3+])N2CCn3cnnc3C2)cnn1C
",-0.88118,0.816110411752,3.9811827836746456
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CSc2nnnn2C2CCCC2)C1
",0.0621,0.736781661534,4.042837034753506
"CC[NH+]1CC[C@H](N(C)C(=O)NC2CC[NH+](C[C@H](O)COC)CC2)[C@H](C)C1
",-2.0044,0.443624480479,5.821268726236608
"CC(C)[C@@H](C)SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
",3.9644,0.61455347957,2.7880179954835107
"CN(Cc1ccc(C(N)=O)cc1)C(=O)Cc1ccccc1
",1.9866,0.915939326698,1.6520180663252602
"COCC(=O)N1CCCc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc21
",3.87304,0.8338726564740001,2.1296919537408563
"CCOC(=O)/C(C#N)=C\c1ccc(N)cc1
",1.73888,0.363875184981,2.1129523215021777
"O=C(c1ccc2c(c1)sc1nc(-c3ccccc3)cn12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",4.9027,0.338949714562,2.4698583316056446
"COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1OC(F)F
",2.2372,0.889444360555,2.0954045677794437
"CCOc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OCC
",4.2141199999999985,0.654179515037,2.0859872978704104
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)N(C)[C@H](CC)c1ccncc1
",4.503819999999998,0.771603116742,3.089890555898373
"Cc1ccc2nc(C)cc(C(=O)N3CC[C@@H]3c3ccc(F)cc3)c2c1
",4.57794,0.656926415208,2.5323686082877668
"C[C@@H](CCn1cncn1)[NH2+]CCc1cc(Cl)ccc1Br
",2.2787,0.826812654945,3.8646593521407553
"O=C(NCCc1csc(C2CCN(C(=O)C3CCCC3)CC2)n1)C1CC1
",3.108,0.8203268186480001,2.355380874079046
"COc1ccc(C[NH+]2CCN(c3ccc(Cl)cc3N)CC2)cc1
",1.8359,0.845237412799,3.203648863882925
"Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCCn2cc[nH+]c2)o1
",1.7478599999999995,0.5393366738650001,4.348264466294912
"O=S(=O)(c1ccc(Br)cc1Cl)N(CCO)CCO
",1.0778,0.808140604977,2.3043894644534517
"CNc1ccc(C(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
",1.6664,0.7658427963689999,2.33147026563549
"COc1ccccc1C/C(C)=C/C(=O)N1C[C@@H](C)OCC1(C)C
",3.2099,0.788388134173,3.291293393343742
"CC(=O)c1c(C)[nH]c(C(=O)COc2cccc(F)c2)c1C
",3.23494,0.8460462499250001,2.1199480738734646
"CCN1c2cc[nH+]cc2NCC[C@H]1C
",1.5311,0.737781471312,4.575987887380727
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cc(Br)ccc1F
",3.79882,0.6966234314,2.214666632320803
"CCc1nn(C)cc1CNC(=O)NCC(=O)N1CCCC1
",0.4041,0.842564205178,2.424213372713785
"CC(C)[C@@H](C#N)OC(=O)c1cc2c(s1)CCCC2
",3.3318800000000004,0.7715876886480001,3.214175112295888
"N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])NC(=O)C[C@@H]1c1ccc(F)cc1
",3.4444800000000004,0.527048430599,2.887241389371834
"C[C@H]1[NH2+]CC[C@H]1C(=O)N(CCO)C1CCCCC1
",0.1118,0.769002651055,4.179803226644478
"O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1
",-0.0773,0.663114953643,3.0258216401499887
"C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(C[C@H]2CCCO2)CC1
",2.4305,0.815780428804,2.806661564705537
"COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2cccc(Cl)c2C)cc1
",5.26006,0.470968662407,2.189114692078848
"CCC1CCC([C@@H]([NH2+]C)C(C)(C)N2CCOCC2)CC1
",1.8754,0.8397985732600001,3.851311174003104
"COC(=O)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(F)c1
",2.01,0.7581736266399999,2.5501661303393655
"Cc1ccc(C[C@@H]([NH3+])[C@]2(C)CCCO2)cc1
",1.71712,0.8335011807230001,3.764894828037095
"Cc1nc(CC(=O)N[C@@H](C)c2cccc(C#N)c2)cs1
",2.7431,0.934054569884,2.5861757344426657
"C[C@@H]1COCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
",2.5734,0.8122819982539999,3.2871469102849984
"O=C(c1cccnc1)N1CCN(S(=O)(=O)CC2CCC2)CC1
",0.9693,0.8396153896799999,2.189934771578816
"CCc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1
",3.3329,0.92010549807,2.4177151391234237
"C[C@H](CCc1cccc(F)c1)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1
",1.9346,0.8518655836679999,3.0092783175179427
"CN(Cc1ccccc1O)C(=O)NCC1CC1
",1.9436,0.8409394807610001,2.032153652216989
"CC(C)Cn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1N1CCOCC1
",3.6245,0.496251344966,2.4678989874552912
"CCc1cc(NCCNC(=O)c2ccccc2Cl)n2nccc2n1
",2.787,0.670983118426,2.3463619009799856
"COc1cccc(SCC(=O)N(Cc2cccc(F)c2)C2CC2)c1
",4.1176,0.6804086921670001,2.053718098107666
"O=C(Nc1n[nH]c2c(Cl)cccc12)c1ncccc1C(F)(F)F
",3.8824,0.719215784414,2.542450830666142
"CCc1nc(C2(NC(=O)CS(=O)(=O)NC3CCC(C)CC3)CCCC2)no1
",2.0156,0.729728826583,2.9456749496922736
"CCCCN(C(=O)[C@@H](C)N1CCOC(C)(C)C1)[C@@H]1CCS(=O)(=O)C1
",1.3015,0.72233721543,3.5289540679213864
"O=C(COc1ccc(Cl)cc1C(=O)Nc1ccccc1)NCc1ccco1
",3.8805,0.626409076268,1.882861464796601
"Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccc(F)c1)Cc1ccco1
",4.98832,0.549295865992,2.0970070807191394
"CCOc1ccccc1NC(=O)Nc1nnc(Cc2ccccc2)o1
",3.7031,0.6951881510060001,2.0417182540902346
"CC(C)c1ccccc1OCC(=O)Nc1ccc2ccccc2c1
",4.9807,0.689704237656,1.7080843090067397
"Cc1nc(-c2ccccc2)sc1[C@@H](C)NC(=O)N1CCOCC[C@H]1C
",3.99992,0.869289240927,3.125839712375698
"CCc1nc(-c2cn(Cc3ccc(C)cc3)nn2)no1
",2.24722,0.7278565636229999,2.2576895354444884
"COc1ccc(CC(=O)Nc2ncccc2O)cc1
",1.977,0.8839116553090001,1.7900079178834933
"C[C@@H](CC#N)N(C)c1ccc([C@@H](C)O)c(O)c1
",2.18388,0.8401435001459999,3.455926780683166
"Cc1csc([C@H](C)NS(=O)(=O)c2ccc(Br)cc2Cl)n1
",3.90692,0.8254289438789999,2.804547071439
"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C([O-])/C=C/C2CC2)c1
",1.6619,0.355543786558,3.1661636753772253
"Cc1noc(C2CCN(C(=O)CSc3nnnn3C)CC2)n1
",0.39982,0.7610804523260001,2.533211269274668
"CSC[C@@H](C)C(=O)Nc1cc(C)nn1Cc1ccccc1
",3.17742,0.878502931011,2.684158946892598
"Cc1[nH+]cn(C[C@@H](C)[NH2+]Cc2cc(-c3ccccc3)on2)c1C
",1.7261400000000002,0.759055490784,4.4346533334036815
"CC(C)(C)OC(=O)N1CCOC[C@@H]1c1noc(COc2ccccc2)n1
",2.957,0.819356242904,2.909297425247884
"C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NC1CCCCC1
",3.07,0.557597301544,2.730761494801476
"CO[C@H](C)C(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21
",1.3255,0.8986018129440001,3.364304199362252
"C[C@H]1C[C@@H](NC(=O)NCCc2cccs2)CC[NH+]1Cc1ccccc1
",2.2258,0.7303971969840001,4.0874131209026086
"CCc1noc([C@H](C)N[C@@H]2CCCn3nc(CC)nc32)n1
",1.9716,0.911231912675,3.801114588505549
"COC(C/[NH+]=c1\cc(O)oc2ccccc12)OC
",-0.2614,0.758764928383,3.6297149735032255
"CCC[NH2+][C@H]1[C@@H](N(C)CC[NH+]2CCCC2)CCC1(C)C
",0.1275,0.69975169358,5.813261983245035
"COC(=O)C[C@H]1CN(Cc2cc(Br)c(OC)s2)CCO1
",2.2831,0.7520959706460001,3.2946537564206864
"CN(Cc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
",3.2478,0.794410348598,1.922533179567239
"CCc1nn(C)cc1CNC(=O)NC[C@@H](C)C[NH+]1CCCC1
",0.0965,0.6867142121330001,4.3443887109845285
"CCn1c(C)cc(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c1C
",1.26994,0.703405534997,2.046156683396489
"[NH3+]C[C@@H]1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)O1
",1.1821,0.919510287573,3.4711683842180316
"NC(=O)C1CCN(c2nc(Cl)ncc2Br)CC1
",1.5942,0.847846860264,2.4664809844592157
"CC(C)Nc1c(N)cccc1Cl
",2.7425,0.690519987851,2.163357907561684
"Cc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)n1
",2.31882,0.737642092666,2.40422497147455
"COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1
",4.4505,0.409468969688,3.2938534451117794
"CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(-c2ccc(Br)cc2)o1
",3.545,0.641039133958,2.218060890938899
"CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)CSc2ccc(F)cc2)o1
",3.01,0.62011514214,2.2915498484776986
"COC(=O)c1cccc(C(=O)NCC(C)(C)CC(C)C)n1
",2.6703,0.815246132331,2.384001862190411
"Cc1nonc1C[C@@H](C(=O)[O-])c1ccccc1Br
",1.21672,0.858308840274,3.5171621892189666
"O=C(Cc1csc(N2CCCC2=O)n1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
",3.7889,0.43921254415,2.904867268307111
"Cn1c(CNC(=O)CC2CCC(c3ccccc3)CC2)n[nH]c1=S
",3.45799,0.79919715456,2.3673438407793164
"Cc1cc([C@H](O)[C@H](C)C(C)C)c(F)cc1F
",3.59872,0.816649546021,3.1427328768175835
"COc1cc(Cl)c(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O
",3.82212,0.372347157193,2.5401260627893265
"O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)CCC3)cc1
",3.8924,0.494280035318,1.9549783022417009
"COc1ccc(NC(=O)CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)cc1Cl
",2.0873,0.871132974442,2.67856561562126
"Cc1cccc(C)c1NC(=O)c1cc(S(C)(=O)=O)ccc1Cl
",3.61264,0.906400282194,1.8177491720498613
"Cc1c(NC(=O)Cn2nc3n(c2=O)CCCCC3)cccc1C(N)=O
",0.81722,0.869219544021,2.292781565846973
"NC(=O)[C@@H]1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)CCO1
",3.2585,0.802412382475,2.5535186310690907
"CC(C)CN(C1CCCC1)S(=O)(=O)c1[nH]ncc1C(=O)[O-]
",0.3625,0.833977717964,3.108667911930146
"COc1ccc(OC)c([C@H](C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
",4.1481,0.557063503922,2.4754640880103214
"CC[NH2+][C@@H](C[C@H]1CCCN(S(C)(=O)=O)C1)c1nc[nH]n1
",-0.5092,0.769037094322,4.732851543684596
"COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)c1
",3.53714,0.47674696025,2.2935325116267045
"CC(C)c1csc([C@@H](C#N)C(=O)CCC(=O)c2ccc(F)c(F)c2)n1
",4.38408,0.656193388317,3.067844804833558
"O=C(Cc1coc(-c2cccs2)n1)N1CCC[C@H]1c1cccnc1
",3.7043,0.7067287511239999,2.898233599719777
"Cc1ccc(NC(=O)NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c(C)c1
",3.62564,0.62845793152,2.2980946662223527
"NC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)CC1
",2.1831,0.626282438481,2.308362606700172
"CC(=O)c1c(C)cc(C)c(CNc2ccccc2NC(=O)C[C@H]2C=CCC2)c1C
",5.72136,0.4599253793600001,2.9988466249192154
"Cc1ccc(C2=N/C(=C\c3ccc(N4CCCC4)c([N+](=O)[O-])c3)C(=O)O2)cc1C
",4.15634,0.325079330822,2.4284234581065918
"O=C(NCC1(c2ccccc2)CC1)N1CCN(Cc2cn3ccccc3[nH+]2)CC1
",2.3124,0.728011839916,3.2422942427881942
"Cc1cccc(C(C)C)c1NC(=O)C(=O)N1CCN(c2cccc[nH+]2)CC1
",2.21982,0.848420935334,3.126574949692272
"COC(=O)C1=C(NC(=O)c2ccc(OC)cc2)CCS1
",1.9465,0.864442008872,2.300023212973855
"[NH3+]C1c2ccccc2-c2ccccc21
",1.9983,0.6484049515829999,2.487498972183696
"CCC[C@]1(C)CCC[NH+](Cc2c(N)ncnc2OC)C1
",1.0525,0.856946906532,4.708091653574707
"O=C(NCCc1ccco1)[C@H]1CCCN(c2nc3cc(Br)ccc3[nH]2)C1
",3.4937,0.651861740998,2.8903495644316024
"Cc1cc(C(=O)NC2CCCCC2)ccc1NCC(=O)N1C[C@H](C)O[C@@H](C)C1
",3.10522,0.804104883437,2.9493429139044935
"CCN(Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
",3.0882,0.838133252031,2.3023485839394766
"CO[C@@]1(C)C[C@H](OC(=O)c2cnc3c(C)cccn3c2=O)C1(C)C
",2.36332,0.808821125205,3.681898683306001
"C[C@@H](O[C@@H]1CCC[C@H]([NH3+])C1)c1ccccc1
",2.3173,0.8347679689120001,3.793797426551597
"C[C@H]1C[C@H]1C(=O)N[C@@H](Cc1[nH+]ccn1C)c1ccccc1
",1.8952,0.900872362552,4.137166581045333
"Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1
",3.76602,0.449901071755,1.996317079119724
"Cn1cc(CN(Cc2ccccc2C#N)C2CCCC2)c(=O)n(C)c1=O
",1.90048,0.828989176851,2.5382655273983303
"COc1ccccc1C1=NO[C@H](CN(Cc2ccc(F)cc2)C(=O)c2ccc(C)cc2)C1
",4.97832,0.5069910153989999,2.682575850104591
"O=C([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
",0.552,0.454144157342,2.843114173316737
"Cc1cc(C)cc(NC(=O)NCc2ccc(C#N)cc2)c1
",3.49682,0.882526032336,1.8449794744087031
"C[NH+](CCCNC(=O)N1CCN(S(C)(=O)=O)CC1)CC(F)(F)F
",-1.2597,0.612488551922,3.829697572770872
"CS(=O)(=O)N1CCC[C@@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(F)cc3s2)C1
",2.619,0.710521415278,3.254234125992352
"COc1ccccc1[C@@H]1C[C@H](c2ccccc2)Nc2ncnn21
",3.4330000000000003,0.788490238107,3.289203591725946
"COC(=O)c1ccc(-c2cc(C#N)ccn2)cc1
",2.40688,0.7536551026710001,1.875217235946666
"Cc1nc2cc(NC(=O)C(=O)N[C@@H]3CCC[C@@H](C)C3)ccc2o1
",2.76962,0.829870939111,3.017870977733602
"N#CCOc1cccc(CC(=O)N[C@@H](C(N)=O)c2ccccc2)c1
",1.47428,0.812558401868,2.519501485769105
"NC(=O)c1nn(CC(=O)NCc2ccc(F)cc2)c(=O)c2ccccc12
",0.9509,0.721580283454,1.994252039516347
"Cc1ccc([N+](=O)[O-])c(N2CCC(C(=O)N3CCCCCC3)CC2)c1
",3.52222,0.606496126591,2.088355028159308
"COc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc(OC)c(OC)c2)CS(=O)(=O)C3)cc1
",2.9784,0.52479892113,2.619102583859659
"Cc1ccccc1N1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21
",1.99872,0.74533972354,3.370062394065295
"NC(=O)N1CCC[C@@H](C(=O)N(Cc2ccccc2F)C2CC2)C1
",2.1074,0.927067189944,2.648556065047039
"CCCS(=O)(=O)NC1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
",1.78594,0.828597720932,2.1983816797296623
"CC(=O)c1ccc(OC(=O)c2cc(F)c(F)cc2Cl)cc1
",4.04,0.358318535914,1.8761488835900642
"C[C@H](Cc1ccsc1)[NH2+]C1CCN(S(=O)(=O)c2cnn(C)c2)CC1
",0.8293,0.832815291917,3.9036424359953497
"CCCCNC(=S)NNC(=O)c1nn(C)c(C)c1Cl
",1.29092,0.449183225836,2.4384163643389964
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCCN(c2cccc[nH+]2)CC1
",2.0568,0.762114685808,3.008414872926932
"C[C@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccccc2)S1
",4.2164,0.866435861833,2.776238928106116
"O=C(c1cc(COc2ccccc2)on1)N1CCCC[C@H]1c1ccc(F)cc1
",4.7601,0.612091458546,2.5596145555444973
"CCn1cc[nH+]c1CN1CCN(Cc2ncc(C(C)(C)C)o2)C[C@@H]1C
",2.3139,0.8348505011399999,4.100687713689409
"CCc1c(C)sc2ncn3nc([C@@H](C)n4nc(C)c([N+](=O)[O-])c4C)nc3c12
",3.54066,0.38374145357,3.5417508622792093
"C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)Oc1ccc(Cl)cc1
",3.617480000000001,0.8037288759160001,2.6180019994036936
"CCOc1ccccc1O[C@@H]1CC[C@@]([NH2+]C)(C(N)=O)C1
",0.4339,0.809365938635,3.865088356871409
"CNc1nc(C(=O)N2CC=C(c3cccc(C)c3)CC2)cs1
",3.4227199999999995,0.924765464831,2.43491017037357
"C[C@@H](C#N)S(=O)(=O)[N-]c1cccc(Cl)c1N(C)C
",2.65308,0.849421756132,4.109074307058574
"CCOc1cc(/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1O
",2.8704,0.827552979009,3.2708162701840866
"Cc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C[C@@H]3CCCO3)C23CCCC3)nc1
",4.05992,0.781551201674,3.8765469733643663
"C[C@@H]1CN(S(=O)(=O)N(CCO)c2ccc(F)cc2F)C[C@@H](C)O1
",1.1175,0.875141510457,3.3126969941489497
"C[C@H](CC(F)(F)F)[NH2+][C@H]1CCN(c2ccc(Cl)cc2)C1=O
",2.3496,0.9087552498,3.979481956926601
"Cc1nn(C)c(C)c1CC(=O)OCCn1nc2ccccn2c1=O
",0.6322399999999999,0.653056336226,2.533836248306896
"C=CCc1cc(C[NH+]2CCCC[C@H]2[C@@H](O)CC)cc(OC)c1O
",1.8376,0.676572967244,4.672429328274089
"COC(=O)C1CCC(c2nc(-c3ccccc3OC)no2)CC1
",3.192,0.794565800223,2.153271241505303
"CCCN[C@@H]1[C@H]([NH+](CC(C)C)C(C)C)CCC1(C)C
",2.4925,0.72505782684,4.909676316132465
"CC[C@H]1CO[C@H](C)CN1CC(C)(C)[C@@H](C)[NH3+]
",1.1423,0.795194238168,4.394602968835399
"CC[C@](C)([C@@H](O)CCC[C@@H]1CCCO1)N1CCOCC1
",2.1975,0.780741002436,3.794889548566186
"NC(=O)c1cccc2c1CCCN2C(=O)c1cccc(-c2ccoc2)c1
",3.6385,0.765892552553,2.350470104848277
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)N1CCN(CC(=O)NC2CC2)CC1
",1.7123400000000002,0.712780439232,2.6449595596676456
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccnc(OCc3ccccc3)c2)C1
",1.456,0.845376060131,3.621159511942329
"Cc1ccc2nc(-c3c[nH]c(C4([NH3+])CCC4)n3)sc2c1
",2.61592,0.75733279575,3.4183854310189683
"COCCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C(C(=O)OC)=C1C
",4.71994,0.439332066884,2.692878978327673
"Cc1ccc(Cl)c([C@@H](N)C(F)(F)F)c1O
",2.9161200000000003,0.7847778057170001,2.9991191856746937
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)CN(C)c1ncnc2[nH]cnc12
",2.7549,0.582263171744,3.337128133656482
"COc1ccc(F)cc1NC(=O)C(=O)NCCCC1CCCCC1
",3.2495,0.608890465426,2.019412215754725
"CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
",4.9176,0.5308742861110001,2.3884732913109445
"Cc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccccc3Cl)sc2c1
",5.22634,0.4756593234800001,3.1322056155820217
"CCNC(=O)c1cccc2c1N[C@@H](c1ccc(SC)cc1)[C@H]1CC=C[C@H]21
",4.9847,0.568525595528,3.43649409284084
"O=[N+]([O-])c1cc(Br)ccc1N1CC[C@H](O)C1
",1.9283,0.670280112738,2.5957022455683902
"Cc1ccc(-c2noc([C@H](C)[NH2+][C@@H]3CCc4ncnn4C3)n2)cc1F
",1.4150200000000002,0.782093602041,4.26218451194233
"CCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc4c(c3)OCCO4)n2)cc1
",5.12028,0.589366500809,2.507080903011632
"CCOC(=O)c1sc2ncn(C[C@H](C)CC)c(=O)c2c1C
",2.98922,0.788624028802,2.821258432242216
"CCCc1cc(NC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)n(C)n1
",2.5417,0.7372652348190001,2.312057441793021
"O=C(NCc1ccncc1)N(CCc1ccccc1)Cc1ccccc1
",4.0361,0.6770294502509999,1.860638280672452
"Cc1nc(C(C)(C)C)nc2sc(C(=O)NNC(=O)c3cccnc3)c(C)c12
",3.07544,0.655063044305,2.529489995102056
"CC(C)[C@@H]1Cc2nc(Cl)c(C#N)cc2CO1
",2.70398,0.701472212542,3.5087144833306274
"C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccccc1OCC
",2.0899,0.637848049122,3.247660915980074
"O=C(COC(=O)c1ccccc1Br)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.4142,0.5955268728059999,2.0827665143972585
"CC(=O)N(C)c1nc([C@H]2Nc3cc(Cl)ccc3C(=O)N2C)cs1
",2.9755,0.8949871662540001,3.342018668069016
"c1ccc(Cc2nnc(SCc3noc(C4CC4)n3)o2)cc1
",3.2131,0.6364707080550001,2.39117779505658
"CCc1ccc(CC)c(NC(=O)[C@H](C)Oc2cccc(C=O)c2)c1
",4.0299,0.753871061001,2.533063544254956
"CC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1
",4.5559,0.690304563258,2.6751947142291734
"Cc1nnnn1-c1ccc(F)c(NC(=O)CCc2ccccc2Cl)c1
",3.33452,0.7441412456800001,2.1472791885060034
"Cc1ccc(C(=O)NC(C2CC2)C2CC2)cc1S(=O)(=O)N1CCCCC1
",3.08802,0.8193785801960001,2.2657064125405846
"Cc1cccc(CNC(=O)Cc2cccc(OCC#N)c2)n1
",2.1513,0.888809235744,2.1113299505933507
"CCOC(=O)C1CCN(S(=O)(=O)C[C@H](C)CCl)CC1
",1.4662,0.555686102203,2.8896578967968183
"C[NH2+]C[C@@H](C)c1c(C)nc(C(C)(C)OC)nc1C
",1.27164,0.868365782896,4.2645695607410605
"COCCN(CC(=O)N(C)C)Cc1scnc1C
",0.98812,0.752258479014,2.554040857703061
"O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)[C@@H]1COc2ccccc2O1
",4.5312,0.644252311335,2.849337593923437
"CC(C)Cc1noc(CNc2cccc(C(=O)N(C)c3ccccc3)c2)n1
",4.1568,0.655221104981,2.2647559318679904
"CC[C@@H]1COCCN1C(=O)Nc1ccc2c(ccn2CC[NH+](C)C)c1
",1.4285,0.8701450101100001,3.6775196375402057
"CCSc1nnc2cc(C)nc(C)n12
",1.85314,0.711027233413,2.5410604673489434
"CCn1ncc(CN(C)C(=O)c2ccc(CCC(C)(C)O)cc2)c1C
",3.18712,0.8275500593690001,2.353630874185692
"CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cccc(C)c3)cc21
",2.89812,0.838194599179,2.269539104848276
"C#Cc1cccc(NC(=O)C(=O)NC2CCN(C(=O)c3ccco3)CC2)c1
",1.6204,0.644209225232,2.3536392485513087
"O=C(c1c[nH]c2cccc(F)c12)N1CC[C@H]2CCCC[C@@H]21
",3.7117,0.828080023404,3.0625593047728885
"CCCNC(=O)Nc1cccc(OC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1
",2.6910000000000003,0.643491357698,3.992799120648169
"[NH3+][C@H]1CC[C@H](N[C@@H]2CCSc3ccc(Cl)cc32)C1
",2.6295,0.873045857514,4.164089319309922
"Cc1cc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)c(C)s1
",0.66254,0.907331655589,3.754848943524516
"COc1cccc(NC(=O)c2ccccc2NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1
",4.0982,0.757660173883,3.699646148673194
"COc1ccc2c(C)c(C(=O)NCC(C)C)oc2c1OC
",3.14422,0.906482806263,2.180591798569821
"NC(=O)c1ccccc1/C=C/c1ccccc1
",2.9559,0.7910498239910001,1.7567008047604933
"O=C1C(=O)N(C2CCCCC2)C(=O)N1CN(Cc1ccccc1)C1CC1
",2.732,0.578535448237,2.357458595492768
"O=C(Nc1c[nH]nc1-c1ccccn1)c1cc2ccccc2cc1O
",3.5828,0.52207778891,2.489800656619213
"O=C1CCCCN1c1ccc(S(=O)(=O)NCc2cccnc2)cc1
",2.077,0.90353865313,2.024258222050218
"CC(=O)c1cccc(Nc2cc(C)nc3nc(-c4ccccc4C)nn23)c1
",4.3543400000000005,0.526578416798,2.3077023854144456
"COc1cccc(-c2cc3c(c(OC)c2)OCC[NH+](C(C)C)C3)n1
",1.9515,0.936452016199,3.8476958296605073
"Cc1sc2ncn(C[C@@H](O)CN3CCOCC3)c(=O)c2c1C
",0.76794,0.914982994562,2.8867973958480513
"Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])[NH+]1CCN(C(=O)c2ccco2)CC1
",-0.09878,0.6941972355339999,4.060956505284852
"O=C(N[C@H]1CCN(c2ccccc2)C1=O)N(CCC(F)(F)F)CC1CC1
",3.1659,0.825666793414,2.9651056373060967
"N#Cc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)sc2c1CCCCCC2
",2.67508,0.5430918956899999,2.7126479925821627
"O=C(NOCc1cccnc1)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",3.0828,0.7752632172380001,3.293445332193408
"O=C(CCSc1ccc(Cl)cc1)Nc1nc2ccc(F)cc2s1
",5.2097,0.606553124758,2.041476136610198
"C[C@@H]1C[C@@H](N)C[NH+](CC[C@@H]2CCCC[NH+]2C)C1
",-1.3043,0.595671947152,6.567299082371755
"C[NH2+]C[C@H](C)[C@H](C)N1CCc2ccccc2CC1
",1.305,0.8597350652949999,3.754405941576605
"Cc1c(C[NH+]2CC[C@H](OCCCc3ccccc3)C2)cc(C#N)n1C
",2.0118,0.788891480798,4.234576819634636
"CCOC(=O)[C@@H]1[C@H](c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F
",1.5322,0.7364785034,3.7062622239276894
"CS(=O)(=O)N1CCN(C[C@H]2CCOC2)CC1
",-0.3999,0.7071774421870001,2.6974946231907677
"CCC(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
",1.5781,0.829254224771,2.015680397973833
"NC(=O)c1cccc(CNC(=O)Nc2cccc(COc3cccc(F)c3)c2)c1
",3.8253,0.551876571937,1.9365259039123293
"COCc1cc(C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)no1
",1.9277,0.634560876414,2.4148756309619994
"N#Cc1csc(CN2CCOC[C@@H]2C[C@H](O)c2ccccc2)c1
",2.94428,0.908288001672,3.3581108788198883
"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1cccc([N+](=O)[O-])c1)CC2)[C@@H]1CCCO1
",1.9158,0.5603264455020001,3.033008330151655
"O=C(NCc1ccccc1Cl)c1cc(Cl)ccc1F
",4.0625,0.875851387217,1.6413981452661732
"Cc1cccc(NC(=O)[C@@H]2CCC[NH2+]2)c1O
",0.36492,0.64547931469,3.915066930883075
"O=C(c1ccccc1F)N1CCC(c2nc(O)cc(-c3ccncc3)n2)CC1
",3.4031,0.7405328866399999,2.4241237839789007
"O=C(Cc1ccccc1)NN=C(Cc1ccccc1)Cc1ccccc1
",4.1867,0.48770809904,1.9118960229301951
"COc1ccccc1CNC(=O)c1ccc(C[NH+]2CCCC2)o1
",1.3969,0.855956878569,3.2416538946730302
"Cc1cc([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)n1Cc1ccncc1
",1.93342,0.680035616307,3.269798880549339
"CCN(Cc1ccoc1)c1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",1.7843,0.808095294856,3.392462774638181
"CC(=O)Nc1cc(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)nn1-c1ccccc1
",3.09712,0.6839510959289999,2.1258502896006704
"CC(C)=NOc1nc(N2CCCCC2)nc(N2CCCCC2)n1
",2.6268,0.6258443850450001,2.682802459540998
"CN(C(=O)c1ccc(F)nc1)c1ccc(Br)cn1
",2.6548,0.7982989419419999,2.392120656761147
"O=S(=O)(c1cccc(-c2csc(N/N=C\c3c(F)cccc3Cl)n2)c1)N1CCCC1
",4.8331,0.400104119511,2.426004980859835
"C/C(Nc1cccc(C(F)(F)F)c1)=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
",4.3277,0.5450733599600001,2.3439054278503395
"C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O)c1ccccc1
",3.8255,0.637796579247,3.15152411031376
"Cc1nc(=O)[nH]c(C)c1CC(=O)N[C@H](C)CCCO
",0.20644,0.7032581006749999,2.928679616253831
"CNc1ccc(S(=O)(=O)N(C)Cc2nnc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-]
",3.1606,0.43384038765,2.4118020369058417
"CCc1ccc(-c2nccn2-c2ccc3n[nH]nc3c2)o1
",2.966,0.619425690502,2.7598001961145524
"Cc1ccc(C(=O)NC2=NO[C@H](C)C2)cc1NC(=O)c1ccccc1F
",3.2385200000000003,0.872924109711,2.8219066383598364
"CC(C)CNC(=O)c1cc([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)nc2ccccc12
",2.5678,0.68245646183,3.0104836975986786
"Cc1ccc(F)c(OCCCCCS)c1
",3.61302,0.5630544555789999,2.0438419100127088
"CCOc1ccccc1-n1c(N)c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc21
",3.4634,0.474049286642,2.8858955825460644
"Cc1cccc(N2C(=O)C[C@H](SCC[NH3+])C2=O)c1C
",0.91044,0.845771981033,3.4257940262781954
"CC[C@@H](C)[C@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(N)=O
",0.8055,0.7514757324160001,3.1153011452193127
"C=CCC[C@@H](C)OC(=O)[C@@H]1CCc2nc(C)nc(C(F)(F)F)c2C1
",3.80662,0.584703140699,3.730115251353338
"CC(C)(C)c1cc(NC(=O)CN2CCN(C(=O)CO)CC2)on1
",0.0471,0.83426619663,2.4293287839628452
"CC(C)(C)n1cc(NC(=O)NCc2ccc(OC3CCCC3)nc2)cn1
",3.6762,0.832049656646,2.555696225430397
"CO[C@@H](CNC(=O)C1CC=CC1)c1ccc(F)cc1
",2.5956,0.826998522245,2.798405860597724
"CSc1cccc2sc(N3CCN(C(=O)Cc4ccccc4Cl)CC3)nc12
",4.5629,0.557076653065,2.2988886837315117
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](n2cc(I)cn2)C1
",-0.7153,0.765164108299,5.076513360061235
"CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
",3.8227,0.8418346250740001,1.969647972571373
"C[C@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccccc2C#N)C1
",0.8587799999999999,0.8582670120739999,4.455151717942334
"CC(C)CCO[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)C1
",2.0937,0.750940706755,3.1461050729216544
"CCOCCOc1ccccc1C(=O)Nc1cccc2ccccc12
",4.5074,0.618190939999,1.7639226798015102
"COc1ccc(C)cc1C(=O)CCC(=O)Nc1cc(C)cc(C)c1
",4.22206,0.776692748505,1.8940712655284797
"COc1cccc(CCNC(=O)N2CCOC[C@@H]2C2CC2)c1
",2.0581,0.909764446316,2.6875714830511708
"Cn1cnc([N+](=O)[O-])c1N1CCC([C@H](O)c2ccccc2)CC1
",2.2783,0.6920897952860001,2.979084027325145
"COc1ccccc1CCNC(=O)[C@H]1CCCN(C2=NC(Cl)=NC3=NC=N[C@@H]32)C1
",1.8818,0.7502443716670001,3.776947098385813
"COCCN(C)C(=O)Nc1ccccc1N(C)Cc1ccccc1
",3.4331,0.829610797079,2.040468550596353
"C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1cccnc1
",4.1998,0.312403481483,2.256705239823612
"O=[P@@](C[NH+]1CCCCC1)(OCCCl)N1CCCCC1
",1.9471,0.604750068813,4.7882188675907305
"COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)NCc1ccco1
",2.61938,0.552380994531,2.4824557407053187
"Cc1ccc(C(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1F
",3.52612,0.770823896285,2.5767780433597385
"CC[C@H]([NH3+])Cc1cc(C)nc([C@H]2CSCCO2)n1
",1.15252,0.900906386079,4.548928113522308
"Cc1csc2c([C@@H]3CCCN(C(=O)Cc4ccc(S(N)(=O)=O)cc4)C3)nc(C)n12
",2.60874,0.6831494180169999,3.1840209838935762
"CCc1nc(-c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)[nH+]c2)no1
",2.431,0.628035542656,3.296408210358732
"Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc2ccccc2c1=O
",3.5197,0.436585541432,2.3328489858447696
"CCn1c(=O)[nH]c2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1=O
",0.7225,0.751727406559,3.2214977215851235
"CCOc1ccc(C2=CCN(C(=O)[C@@H]3CCCS3)CC2)cc1
",3.5966,0.828373852421,2.9460576781061154
"Clc1cccc(Cl)c1C[NH2+]C[C@H]([C@@H]1CCOC1)N1CCOCC1
",1.7941,0.8468448413959999,4.004713863894514
"COc1ccc(-c2cnc3ccccc3n2)cc1N
",2.8876,0.7055901829189999,1.8976693631049368
"O[C@H]1C[C@H](C2CCCCC2)[NH+](Cc2cccc3[nH]ccc23)C1
",2.2663,0.800978356001,4.395483108492929
"COC(=O)CNC(=O)[C@@](C)(N)C(F)(F)F
",-0.4447,0.665707175774,3.1760682063552923
"Cc1noc(C)c1C(=O)N1CCN(C(=O)c2c(C)noc2C)[C@H](C)C1
",1.88298,0.8293975627760001,2.9914629043810694
"O=C(c1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccncc1
",5.1459,0.635020836083,3.038479920331344
"CCNc1nc(NC(C)(C)C)nc(N2CCOCC2)n1
",1.3504,0.8712875798549999,2.508370740446382
"[NH3+][C@@]1([C@@H]2CCOC3(CCCCC3)C2)CCCOC1
",1.907,0.781385074147,4.7593136739832005
"CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1
",2.0458,0.5974444273899999,2.457380626679321
"CC(C)(C)CCC(=O)N(Cc1cccnc1)Cc1ccco1
",4.0297,0.779749153424,2.276850652472117
"C[C@H](SCc1cc(Cl)cc2c1OCOC2)C(=O)N1CCCCC1
",3.8407,0.7963094881820001,3.0177428438931937
"O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cccc(Cl)c1
",2.0169,0.803454121999,2.070492595204655
"CCOC(=O)CCNC(=O)c1cc(F)ccc1Br
",2.2712,0.849260890477,1.8504640916120088
"O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
",2.6312,0.752933891566,2.1321477156028337
"Cc1ccnc(C[C@@H](C)[NH+]2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)c1
",3.07342,0.769008802158,3.6702729283679103
"C[C@@H]1CCC[NH+](CCNC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)C1
",0.0326,0.74000032662,5.486130300576042
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCCC(=O)NC1CCCCC1
",2.2044,0.642882163658,3.508281213334969
"O=C(CNC(=O)c1ccco1)Nc1cccc(-c2nc3ccccc3s2)c1
",3.9248,0.533484403329,2.0511890582352947
"Cn1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c(C(C)(C)C)n1
",4.1137,0.506775312707,2.3998419236048623
"CCC[C@H]1CC[C@H]([NH2+]C)[C@H](SC2COC2)C1
",1.649,0.802275328007,4.926176155648586
"O=C([O-])[C@H]1C[NH2+]CCN1c1ccc(Br)cn1
",-1.654,0.749470509824,4.528359238575383
"COc1cccc(CN(C)C(=O)NCCc2nnc3n2CCC3)c1
",1.617,0.881513049738,2.311206717033496
"CC[C@H](CNC(=O)[C@H]1CN(C)CCO1)Oc1cccc(F)c1
",1.4299,0.8723334784919999,3.211383804168324
"O=S(=O)(Oc1c(Cl)cccc1Cl)c1ccc(C(Cl)Cl)o1
",4.8303,0.541979179845,2.947564513340156
"CCc1cc(S)n(-c2ccc(Cl)c(F)c2)n1
",3.5159,0.7957195350190001,2.712305118704976
"COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2OC)N3)c1
",5.3311,0.4678966433,3.3381075920951364
"O=C1CC[C@H](CNC(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)N1
",-1.7412,0.556625531862,4.380020542547559
"C=C(C)COc1cccc(NC(=O)C(=O)N2CC[S@@](=O)C(C)(C)C2)c1
",1.9495,0.65813718412,3.444103854607313
"Cc1cccc(CCC(=O)O[C@@H](C)C(N)=O)c1
",1.34462,0.7915406163840001,2.2729733316896805
"CC(C)Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccco1
",4.064,0.608212930496,2.2019943543285248
"C[C@@H]1CCCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)[O-])c3n2)C1
",1.08,0.600303979803,3.2495136925050985
"O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)Nc1ccc(Cl)c(Cl)c1
",4.0159,0.7770616878219999,2.4222974834599427
"O=C(NCc1cccnc1)N[C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1
",2.4252,0.7598711122759999,3.968226751243334
"NC(=O)[C@H]1CCN(C(=O)Cn2ccc3ccccc32)C1
",0.9751,0.916624287875,2.4932463966751683
"O=C(NCc1ccncc1)[C@@H]1CCN(c2ccc(F)cc2)C1=O
",1.89,0.882358652039,2.550911375361723
"Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)c1C
",4.45774,0.6302823810939999,2.9545322473090785
"COc1cc(CN2CCO[C@@H](c3ccccc3F)C2)cc(Cl)c1OC
",4.0698,0.769381963024,2.636267416521786
"CCCNC(=O)O[C@H]1CC[C@@H]([NH3+])C1
",0.2856,0.682087358518,3.971130718082204
"COc1ccccc1/C=C1/Sc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2N(C)C1=O
",5.6122,0.491354535017,2.860315089559016
"Cc1cc(OC2C[C@H](C)C[C@@H](C)C2)c([C@H](C)[NH3+])cc1F
",3.64052,0.877770571013,3.962727065435282
"C[C@@H]1CCCC[C@@H]1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
",4.0944,0.5010034219139999,3.011798616176512
"Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(OCc2ccccc2)c1
",4.59592,0.57364250216,1.8005583413544033
"Cc1nc([C@@H]2C[NH+](C)CCN2C)ncc1[C@@H](C)[NH3+]
",-1.41088,0.718049827523,5.541214032508812
"Cc1cnc(CNCc2c[nH+]cn2C2CC2)cn1
",1.02532,0.866041683292,3.652209804690139
"CC[C@H]1CCCC[NH+]1CC(=O)NCCC(C)(C)C
",1.3862,0.7726658665100001,4.615242657801557
"CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
",2.6581,0.469536085091,2.4810923490688364
"Cc1nc(-c2cccc(C(=O)Nc3nccn(C)c3=O)c2)cs1
",2.4645200000000003,0.801421647078,2.233791370606971
"CCN(CC)C(=O)Cn1cc(SCc2ccc(C)cc2)c2ccccc21
",5.11042,0.5214147388570001,2.1648099468441178
"COCCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1
",0.09592,0.823623552533,2.9195137638480766
"N#Cc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1
",3.26228,0.891126391813,1.804431584865123
"C[C@@H]1SCCC[C@]1(C[NH3+])N(C)CC[NH+]1CCCC1
",-0.5069,0.7359555766439999,6.020081959676152
"O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(Cl)cc1
",4.1759,0.4922726621320001,2.4867418340903527
"N#C[C@@H](C(N)=O)[C@@H](c1ccccc1)c1c(-c2ccccc2)nn(C(N)=S)c1O
",2.10438,0.5732419711300001,3.5789150807833803
"CCCCNC(=O)[C@@H](C)[NH+](C)Cc1cccc(C#N)c1
",0.8777799999999999,0.7363559464020001,3.859929001227053
"C[NH+](C)CCOc1ccc(NC(=O)c2nc[nH]n2)cc1
",-0.4197,0.694097305828,3.5263319897234204
"O=[N+]([O-])c1ccc([C@H]2OCN3COC[C@@H]23)cc1
",1.2819,0.5779414617,3.6818853364131487
"C[C@H]1CCCN(C(=O)CNc2ccccc2OC[C@@H]2CCCCO2)C1
",3.3049,0.843528508889,2.8932235530382187
"O=C(NCCCS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(F)c1F
",1.8835,0.5931588804510001,2.1023679510021225
"Cc1cc(C)c(S(=O)(=O)N2CCO[C@H](c3ccccc3)C2)cc1C
",3.37406,0.840224691279,2.5760072870792983
"CCN1C(=O)NC(=O)/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O
",0.6083,0.638257796384,2.45711210574186
"COC[C@H](C)NC(=O)CNC(=O)c1ccccc1Cl
",1.2209,0.8352697755840001,2.2266904759823376
"CCOc1cc(C=O)cc(I)c1O[C@@H](C)CC
",3.6797,0.565393863691,2.851345238044196
"COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(OC)c(OC)c1
",0.0007,0.771004711123,2.8673734209479584
"CCn1nc(CC(C)C)cc1C(=O)N1CCC2(CC1)c1ccccc1C[C@@H]2O
",3.1925,0.8717821403020001,3.636407649500408
"Cc1csc(N(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c2ccccc2)n1
",3.23642,0.69419905391,2.995546305693596
"[NH3+][C@H]1CCCCCC[C@@H]1[S@](=O)c1cccc(F)c1
",2.2666,0.881858685342,4.046588988645111
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)[NH+](C)C
",-0.2846,0.7498322587340001,4.896275816611019
"C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1CCCS(C)(=O)=O
",0.0329,0.754931757561,3.2581093275673805
"CN(C)C(=O)CN(C)C(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",1.9017,0.8023214550910001,3.2183407871334553
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1CCCCCCCl
",1.537,0.567008546207,4.960879945029352
"CS(=O)(=O)NCc1ccc(C(=O)N[C@H]2CCc3c(O)cccc32)o1
",1.4517,0.7638299728550001,2.9050766326590907
"CC(=O)O/N=C1/C(C)=C(C#N)[C@@H]2[C@H]1C2(C)C
",2.03138,0.501793581931,4.218264718146985
"CCOc1c(Cl)cc(C(=O)NCc2ccc(-c3ccn[nH]3)cc2)cc1OC
",4.0674,0.618790885678,2.166031056743116
"C[C@H](CNC(=O)CN1C(=O)NC(=O)C1(C)C)Cc1cccs1
",1.3733,0.7846070258,3.114687966567653
"O=C(Nc1cccc(Br)c1)c1cncc(Br)c1
",3.8589,0.859922326417,1.8538877356867085
"COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2c(F)cccc2F)cc1OC
",5.3732,0.458771155751,2.8776193578388667
"O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1
",4.5097,0.6932117882369999,2.961409222163613
"CN(CCn1cnc2ccsc2c1=O)CC[NH+]1CCCC1
",0.0685,0.843641822316,3.8906728764220824
"COc1cccc(OC)c1OCc1cccc(C(=O)N(C)C)c1
",2.9846,0.8138133381999999,1.8067678979738344
"C[C@@H]1C=C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1C(=O)OCc1cccc2cccnc12
",2.3311,0.475194615759,3.799341716829594
"C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)c1ccc(Br)cc1
",3.96548,0.83319848955,2.6332764141241363
"CC(C)CC1(C(=O)N2CCC[C@H](C(N)=S)C2)CCCC1
",3.1176,0.800311292852,3.1691640411359714
"COc1cc(OC)c2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O
",4.0825,0.744412463834,2.2652935805118184
"CN(C)c1ccc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1
",2.93407,0.8088157368109999,2.8933600597060547
"CCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
",3.9624,0.684234689563,2.498540608465865
"COc1ccc(OC)c(CNC(=O)Cn2nc(-n3c(C)ccc3C)c3c(C)cc(C)nc32)c1
",3.78928,0.452065320386,2.65343552700347
"CCN1CCC([NH+](C)Cc2nnc(C3CCC3)o2)CC1
",0.8361,0.881097081391,4.074552469549664
"CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1)c1nc(C)cs1
",4.58094,0.530393985008,2.7377815522210334
"CCCCCc1c(C)nn(C(=O)Cn2ccc3ccccc32)c1C
",4.5277400000000005,0.597952750766,2.381206107157439
"CCCN(C/C=C/c1ccccc1)C(=O)C[C@@H]1C(=O)N=C(C)N=C1C
",3.3642,0.7499600740090001,3.4262455158872096
"O=C(NC1CC1)C(=O)N1CCN(Cc2cccc(-c3ccccc3)c2)CC1
",2.2764,0.8498760214509999,1.9719366127255957
"O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.1895,0.486421041328,2.4931612070611315
"COc1ccc2c(c1)[C@H](c1csc(NC(=O)CC3=c4ccccc4=[NH+]C3)n1)[C@H](C)N2C
",1.0152,0.63928972705,4.289924663032734
"C[C@@H]1CCC[C@@H](N(C)[C@]2(C[NH3+])CSCCC2(C)C)C1
",2.6407,0.8610805407950001,4.808230233292228
"O=S(=O)(c1ccc(OCCBr)cc1)N1CCOCC1
",1.4812,0.762676735208,1.987738687114259
"COC(=O)Nc1ccc(OC(=O)c2ccc(C(F)(F)F)nc2C)cc1
",3.80632,0.6494992425230001,2.1658363040499453
"O=C(NCCC(c1ccccc1)c1ccccc1)N[C@H]1CCS(=O)(=O)C1
",2.6949,0.815028687033,2.586507329613788
"C[C@H]1CN(CCOc2ccc(F)cc2)C[C@@H](C)O1
",2.3137,0.822861366721,2.6094620501738905
"CCCCN1C(=O)[C@](O)(Cc2ccncc2)c2ccccc21
",2.6586,0.919170319813,2.6873868676665555
"Cc1cccc(C)c1OCCn1c([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
",4.98134,0.381729226791,2.9386587626679628
"C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NCc1ccc(F)cc1
",1.9468,0.484513469987,2.7405065257969525
"Cc1csc(NC(=O)CSCC[NH+](C)C)n1
",0.26772,0.738982042369,3.5034114124112694
"O=C(/C=C/c1ccc(Cl)cc1)OCC(=O)N1CCc2ccccc21
",3.4857,0.617512369328,2.013610730411422
"C[C@@H]1COCCN1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
",2.3873,0.921294068371,3.393249055718845
"CC(C)[NH+](CC(=O)Nc1ccc(Cl)cc1)C1CCC1
",2.1243,0.854920616588,3.530111481899497
"NC(=O)c1cc(NC(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)ccc1F
",3.8508,0.7313497740780001,2.5221623338518526
"COc1ccc(OCCn2c(=O)oc(=O)c3cccc(Cl)c32)cc1
",2.6957,0.706236111313,2.151319229329385
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(N2CCC([NH+](C)C)CC2)c(F)c1
",1.3025,0.870317260285,4.040098687766504
"Fc1ccc(C[NH+]2CCC(N[C@H](c3cccs3)C3CC3)CC2)cc1
",3.1754,0.810236070564,3.953296314469816
"O=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
",4.6885,0.366301100779,3.8443350167195534
"Cc1ncsc1CC[NH+](C)Cc1ccc(N(C)C)[nH+]c1
",0.58902,0.8615319494600001,5.0883661190580485
"C/C(C=O)=C\c1cc2ccccc2o1
",3.035,0.526748249684,2.4725355856921394
"Cc1cc(N)cc2nc(-c3cccnc3)oc12
",2.78042,0.64273366991,2.302637696440243
"Cc1cc(C)c(C[NH3+])c(N(C)C[C@H]2CCC[NH+]2C)[nH+]1
",-1.02726,0.755463631945,6.189839024023932
"C[C@@H](CCO)S[C@H]1C[C@H](c2ccccc2)CC[C@@H]1C#N
",3.96658,0.861007130772,3.752604627306087
"CC[NH+](Cc1ccc(Br)c(C)c1)[C@H]1COC[C@@H]1C(=O)[O-]
",-0.07278,0.8396612256329999,4.927795503663722
"CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)[O-]
",2.007,0.8963276782690001,3.1432098414118035
"O=C(CCOc1ccc([N+](=O)[O-])cc1)N1CCCc2cc(Br)cc(F)c21
",4.2447,0.51131537224,2.3563289625932704
"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cccnc2)cc1
",2.6031,0.819727202025,2.426750293718074
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CCCNC1=O
",1.4892,0.758020324839,2.8273356601752866
"COCC[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)s1
",2.4509,0.822074397224,4.295039096258158
"O=C(C[NH2+]C1CC1)NC[C@H]1CN2CCC[C@@H]2CO1
",-1.3084,0.676542021335,4.333073257970618
"COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCC([C@@H](C)C(=O)NCCC3=CCCCC3)CC1)C=2
",0.4395,0.6199148158919999,4.169157559967644
"Cc1ccc(C(=O)[C@H]2N=C(N)O[C@@H]2c2ccccc2)cc1
",2.63252,0.8760582195309999,3.1125707423517017
"CN[C@@H]1[C@@H]([NH+](CC2CC2)C(C)C)CCCC1(C)C
",1.8564,0.769401071218,4.997116760138325
"COc1ccccc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(C)cc1
",3.30134,0.693224803467,3.1686452435052743
"O=C1Cc2cc(NC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)ccc2N1
",2.7768,0.885241722148,2.7314358508862
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)CCc1cccc([N+](=O)[O-])c1
",3.8861,0.576738702392,2.4556687420422443
"COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)[O-]
",-0.0172,0.580935567624,2.4444769216370763
"CCc1cc2c(N/N=C/c3ccccc3)ncnc2s1
",3.6997,0.569841613766,2.3300021056913067
"Cc1cc(CNC(=O)Cc2csc(Cc3ccccc3)n2)c(C)o1
",3.80264,0.7197811180570001,2.250239492953229
"CSc1ccc(CN(C)C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc1
",3.36992,0.8339101003180001,2.595679938817284
"CN(CC(=O)N[C@@H](CO)c1ccccc1F)c1ncnc2[nH]cnc12
",0.778,0.620010681632,3.238497102328937
"O=C(NC(C1CC1)C1CC1)c1ccc(Oc2ccccc2)cc1
",4.3973,0.822280795152,1.91955445828852
"COc1cc(F)cc(CNC(=O)NCCc2ccsc2)c1
",2.9377,0.854044148399,2.1147113127398622
"Cc1nc(C)c(CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
",2.99674,0.874443893746,2.461142016936188
"O=C(N/N=C/c1ccccc1F)c1cccc2ccccc12
",3.7428,0.562846231371,1.8326858571867568
"COc1ccccc1[C@@H](C)[NH+](C)CC(=O)N(C)[C@@H](C)c1cccs1
",2.552,0.833507304799,4.0031207640105535
"CCCC(=O)Nc1cccc(NC(=O)N(CC)C[C@H](C)C#N)c1
",3.43868,0.790835203911,2.632510975761324
"O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2c(n3ccsc3nc2=O)N1
",3.8091,0.545224040737,2.933107177960945
"C[NH+]1CCC(NCc2ccnc(O[C@H]3CCOC3)c2)CC1
",0.016,0.825791112331,4.072191356363934
"CC(C)[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
",3.2782,0.793617340978,3.4964938641304464
"COCCn1c(C)cn2c3c(=O)n(CC[NH+]4CCCCC4)c(=O)n(C)c3nc12
",-0.8269799999999999,0.62504543966,3.7987592486548727
"Cc1cc(C)nc(Nc2cc(C)nc([C@@H]3CCN(c4cnccn4)C3)n2)n1
",2.71936,0.7535824577339999,3.1543331747692136
"O=C1N[C@](Cc2ccccc2Cl)(C2CC[NH+](C[C@@H]3C=c4ccccc4=[NH+]3)CC2)C(=O)N1CC1CC1
",-0.5589,0.472178496677,4.888076013345571
"CNC(=O)c1c(NC(=O)[C@H](C)SC)sc2c1-c1ccccc1C2
",3.3689,0.746855996225,3.017380824662424
"Cc1ccccc1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
",2.62582,0.916237564231,2.2724385122720143
"COC(=O)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2C)ccc1F
",3.76662,0.8299518372750001,2.0388548158243385
"Cc1nsc(NC(=O)c2ccc(N)cc2)c1C(=O)[O-]
",0.64952,0.814517856239,2.643700422814458
"C[C@H]1CCN(C(=O)c2cn(C)nc2-c2ccccc2)[C@@H]1C
",2.9576,0.841552508909,2.9601194646463567
"COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1
",3.3238800000000004,0.613846027355,2.4930556321676924
"O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1
",-1.2397,0.649772099121,3.709847812174524
"CCc1ccc(-c2nc3c(N)cccc3o2)o1
",3.2324,0.672923301991,2.4877805535831
"CCN(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
",2.9458,0.845026670555,1.888092718468361
"CC[NH2+][C@]1(C(N)=O)CCC[C@H]1CCn1nc(C)c(Cl)c1C
",1.15094,0.836676744782,4.4200884346593945
"COc1ccc(NC(=O)c2nc(-c3c(F)cccc3OC)sc2C)cc1Cl
",5.18052,0.6096250218379999,2.228718577222637
"CCCN1CC[NH+](C2CCC(C)(C)CC2)CC1
",1.5657,0.792502594805,4.063569466455942
"Cn1ccc2c(C(=O)N3CCN(c4ccccc4OCC[NH+](C)C)CC3)cccc21
",1.664,0.6815449013670001,2.881712494276652
"Cc1cnc(CNC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)s1
",2.24892,0.893182884572,3.6861562402191392
"C[NH2+][C@@H](C)C1CC[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)CC1
",-0.7989,0.7452364431309999,6.371160286664102
"CCCCc1c(C)nc2nc(SCC(=O)c3cnn(C)c3)nn2c1C
",2.79224,0.4743678114810001,2.684034313099719
"O=C(NCc1ccccc1Cn1cccn1)N1CCN(Cc2ccc(Cl)s2)CC1
",3.6737,0.632383535411,2.371726278987289
"CC[C@@H]1CC[C@H](Cl)[C@H](Cc2ccc(O)cc2)C1
",4.3684,0.759002938451,3.1801208006023507
"O=C(Nc1nc2ccccc2s1)N1CCC[C@H](C(F)(F)F)C1
",4.1025,0.823714395053,2.666455956642096
"Cc1ccc(-c2ncco2)cc1NC(=O)c1occc1C
",3.80374,0.7687137998720001,2.3745274665860148
"Cc1cc(F)c([C@H](C)[NH2+][C@@H]2CCCS(=O)(=O)C2)cc1F
",1.47482,0.928371060624,4.338140096798149
"O=C(CCCNC(=O)N1CCC2=c3ccccc3=[NH+][C@@H]2C1)N1CCCC1
",-1.2624,0.6990203763249999,3.7026888356866627
"CC(=O)Nc1ccc(C[NH+]2CCC(N3CCCCC3=O)CC2)cc1
",1.2048,0.882328589638,3.299009392618782
"CN(C(=O)[C@@H]1CCOc2ccccc21)[C@@H]1CCC[NH+](Cc2ccccc2)C1
",2.2586,0.903803838727,4.189253233180147
"Cc1ccc(NC(=O)[C@H](Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)cc1
",4.91372,0.592291665336,2.4458078728883184
"CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)[C@@H]3CCCN3S(C)(=O)=O)nc12
",4.3769,0.527549131677,2.88960518300982
"CC(C)[C@H](NC(=O)c1ccn2cncc2c1)C(=O)NC1CCCC1
",2.1475,0.8859705118000001,2.966174336447839
"COc1cc(/C=C2/S/C(=N/c3ccc(O)cc3)NC2=O)ccc1O
",2.998,0.738348229928,2.775306333401783
"Cc1nn(-c2ccc(C(=O)N(CC(N)=O)C(C)C)cc2)c(C)c1Cl
",2.47844,0.900016146315,2.2534496309130945
"COCCNC(=O)CNC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
",1.2071,0.474921706202,2.495467516901087
"O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cncn1-c1ccccc1
",2.3711,0.695511110539,3.1736796484624783
"CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2Cc2cccnc2)c1
",2.8323,0.485198151202,3.2157249783393027
"CC(C)(C)[C@@H](NC(=O)Cn1ccnc1)c1cccs1
",2.8482,0.927059542077,2.9773766878836447
"C1=C(CN2Cc3ccccc3C[C@H]2c2ccccc2)COCC1
",4.1327,0.760335394868,3.01459735894336
"CC[C@H](NC(=O)c1ccc(NC(C)=O)cc1)c1noc(C)n1
",2.21752,0.884637848035,2.6810793915361284
"CCc1nc(CCNC(=O)Nc2ccc3c(c2)COC3)sc1C
",3.40832,0.864618715446,2.558806206540268
"C[C@@]1(C2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccncc2)C1=O
",3.1223,0.548757935479,3.1442513123472557
"C[C@@H](NC(=O)c1ccccc1NC(=O)OCc1ccccc1)c1ccccc1
",4.9263,0.615525671987,2.1650627523341583
"O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1nn(Cc2ccccc2)c(=O)c2ccccc12
",3.1169,0.284277689967,2.2393625785163387
"C[C@H](NC(=O)N(C)[C@H]1CCC[C@@H](C)C1)c1cnn(C)c1
",2.7012,0.919758629704,3.4231515875798033
"CC1CCC(CN(C)C(=O)C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1
",2.5405,0.805166482745,2.350848415060474
"Cc1ccc(=O)n([C@H](C)[C@@H](C)O)n1
",0.49352,0.738633096635,3.2786786818831097
"O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1
",1.81,0.77389599004,2.0395004506403573
"Cc1cc(CNC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c(C)o1
",2.26714,0.8397843736139999,2.1234453914026066
"COC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
",1.3739,0.448861589395,2.2951167637801646
"CC1(C)[C@@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(CCCn3cc[nH+]c3)CC(=O)N21
",-2.1527,0.682779829785,5.243574054562166
"Cc1sc2nnn(C)c(=O)c2c1C
",1.00684,0.638758931249,2.58627535440443
"COc1ccc(NC(=O)N(C)Cc2ncnn2C)cc1
",1.4876,0.926123206891,2.1239619492375907
"Cc1ccc(O[C@H](C)C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1C
",0.40634,0.588082312678,4.655392257885427
"C[C@@H](OC(=O)C(C)(C)F)c1cccc(C#N)c1
",2.91058,0.750286888647,2.909243498913762
"CS(=O)(=O)Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCC2
",2.9108,0.858772475044,2.1695112361766427
"C[NH2+][C@H](Cc1cc(C)cc(C)c1)[C@H]1CN(C)CCO1
",0.73834,0.882684485657,4.055120463121844
"CNC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1
",3.5887,0.725980852764,1.805459003743064
"CC(=O)Nc1cccc([C@H](C)NC(=O)CCc2ncc(-c3ccc(C)c(C)c3)o2)c1
",4.72684,0.56893780798,2.6544413893718346
"Cc1n[nH]c(-c2cccc(CNC(=O)[C@H]3C[C@@]34CCCc3ccccc34)c2)n1
",3.69052,0.713507078019,3.89289182755784
"CC(C)OC(=O)[C@H]1[C@@H]2C(=O)N(C3CCCCC3)C[C@]23C=C[C@H]1O3
",2.0527,0.592732462533,4.939031214419995
"CC[NH+]1CCN(c2nc(O)c3c(n2)CCC3)CC1
",-0.6043,0.76522199758,3.994830218891323
"COc1ccc(NC(=O)c2cc(OC)nc3ccccc23)cc1
",3.5043,0.7829371208560001,1.7446712415053014
"Cc1ncsc1C(=O)O[C@H]1C[C@H]2CC[C@@H]1C2
",2.79692,0.7377793393340001,4.298982709006248
"Cc1nc(C2(NC(=O)c3ccc(OCC(F)F)nc3)CCC2)no1
",2.22612,0.870749919886,2.8511818281002377
"FC(F)(F)C1=Nc2ccccc2NC2(CCC2)C1
",4.0597,0.7142370439810001,3.4104803430651214
"Cc1c(Cl)cc(C(=O)N2CCC[NH+]([C@H]3COC[C@@H]3O)CC2)cc1Cl
",0.79232,0.818391428282,4.581426546287976
"CC(C)[C@H](C#N)OC(=O)CCOC1CCOCC1
",1.6634799999999998,0.6806980177490001,3.322402189218965
"O=C(Cn1nnc(-c2ccccc2Cl)n1)NC[C@H]1COc2ccccc2O1
",1.9497,0.725501012001,2.7816134534000287
"CC(=O)N1CCc2[nH]cnc2C12CC[NH+](Cc1cccc(OCCO)c1)CC2
",0.2596,0.7061239849779999,4.319204632676039
"C[C@@H]1CCN[C@H](C2CC2)C[NH+]1Cc1ccc(O)cc1
",0.9375,0.7683969975120001,4.516908931517081
"COCCNC(=O)c1cn(C[C@@H]2CCCN(C(=O)c3cnc(C)cn3)C2)nn1
",0.30512,0.6954990531,3.0327694617358683
"O=C(c1cccc(OCC(F)(F)F)n1)N1CC[NH+](C2CC2)CC1
",0.5258,0.8932347751530001,3.6848602056661406
"COc1cc(F)ccc1NC(=O)C[C@H](O)c1ccccc1
",2.8965,0.882201559832,2.2384512545849056
"COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C
",3.86692,0.7435897688680001,1.9615902126276072
"Cc1ccncc1NC(=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
",2.65952,0.8212059611429999,4.1830478718969175
"COc1ccccc1CNC(=O)COC(=O)c1cccc(C)c1
",2.47682,0.8315266011239999,1.6715395362874443
"O=C(c1cccc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F
",3.2605,0.85794056466,3.1825918189653213
"COc1ccc(CNC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc1
",3.84222,0.816861926328,1.962783903895964
"O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
",2.6269,0.571712507426,2.8321692496846036
"CC[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(Cl)c2)N3)C1
",2.7913,0.776495672528,4.819486685103156
"O=C(CSc1nncs1)N[C@@H]1CC[NH+](CC2CCCC2)C1
",0.5938,0.7653532475139999,4.45689463813334
"CC[NH+]1CCC(CCNC(=O)N2CCN(c3ccccc3OC)CC2)CC1
",1.2317,0.795796312838,3.13914252988536
"O=C(COc1ccccc1)NCC(=O)Nc1ccc2nc(C3CC3)oc2c1
",2.8389,0.666755852509,2.091569157104294
"Cc1nc2c(-c3cccs3)c(C)nn2c(NCC[NH+](C)C)c1C
",1.93946,0.7557991471459999,3.58043424412768
"Cc1ccc(Cl)c(OS(=O)(=O)CC2CCC2)c1
",3.15712,0.781343723255,2.3154635718071135
"C[C@@H](CNS(C)(=O)=O)OC(=O)C1(c2ccc(F)cc2F)CCCC1
",2.2575,0.790860914607,3.0968937447318625
"CC(C)(C)c1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(F)cc3)C2)[nH]n1
",3.5814,0.832994266341,2.8466133296137883
"Cc1ccc(-c2nc(CN3CCc4cncnc4C3)no2)cc1
",2.39332,0.740189714043,2.4635015376797167
"Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC[NH+]1C[C@@H](C)C[C@@H](C)C1
",-0.13596,0.701796010675,4.6928312978374125
"CC[NH+](CC)C(C)(C)[C@H](O)c1cc(Cl)ccc1OC
",2.0853,0.843141449411,3.846535399059261
"c1cncc(CNc2cc(-c3ccnc4[nH]ncc34)c3cc[nH]c3n2)c1
",3.5083,0.454291071715,2.7490087794044875
"Cc1ccc(N2C(=O)[C@@H](C[NH+]3CCCCC3)SC2=S)cc1
",1.79712,0.865546731606,4.09993361442845
"CCN1CCO[C@@H](CN2CC([NH3+])(CC)C2)C1
",-0.5866,0.7285460199889999,3.844266581232725
"COCc1cccc(C(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)c1
",2.9387,0.7748770675200001,1.931880007792067
"O=C(CC1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1)N1CCCC1
",2.8512,0.654704513144,2.1232378054719767
"C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccccc1Br)CS2
",2.8416,0.881375308412,3.1355864337944865
"CC(C)[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccc(C(C)(C)C)cc1
",3.6501,0.887047376368,3.0726423519450545
"Cc1ccc2c(c1)NC(=O)CCC2
",2.26982,0.644838150445,2.001179874748951
"Cc1cc(C)cc(CCC(=O)c2ccccc2)c1
",4.11894,0.704458787753,1.624580131874268
"COc1ccccc1C(=O)Nc1ccc(Cl)cc1
",3.6009,0.8937013620700001,1.3333819418290194
"COC(=O)N1CCC(NC(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)CC1
",3.6865,0.7891705865690001,2.830779746451153
"COc1ccc2c(-c3ccccc3)cc(SCC(=O)NCc3ccco3)nc2c1
",4.9119,0.424387077223,2.212759401159236
"C/C=C/C=C/C(=O)Nc1ccc(C)c(-n2cnnn2)c1
",2.04152,0.683852869059,2.5850242974157283
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1C
",3.4613400000000003,0.843088266032,2.3860700095069958
"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(C)cc2)NC(=S)N1
",4.07992,0.685081061138,2.5311411202828147
"COc1cccc(S[C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1
",0.0704,0.860192931159,4.255080855603755
"CC[C@@H](C)N(CC(=O)[O-])C(=O)NCc1cscc1C
",1.1165200000000002,0.860965202113,3.6615483945343734
"CCCc1c(C[NH2+]C2CC2)cnn1-c1cccc(C)c1
",2.35902,0.859627473268,3.2554866455938662
"Cc1nnc(SCC[C@H]2CCC[C@]2([NH2+]C(C)C)C(=O)[O-])o1
",0.12082,0.7374415947640001,4.7766245089299515
"CC1(C)CCSC[C@@H]1[NH2+][C@H]1CCCCNC1=O
",0.7502,0.7796197675100001,4.7936229345293215
"Cc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccccc1C(N)=O
",2.15332,0.6281094588989999,2.702038506201124
"O=C1CC[C@@H](CC[NH2+]Cc2cccc(C(F)(F)F)c2)N1C1CCCC1
",3.0925,0.7728047276890001,3.699718337431862
"C[C@@H]1CCC[C@@H](NC(=O)[C@@H](C)S(C)(=O)=O)C1
",1.1144,0.8229928974349999,3.221546924879358
"N#C/C=C(\c1ccccc1)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
",3.4671800000000004,0.764842414589,2.3462975594711573
"CC1=C[C@@H](c2c(C)sc(C)c2S(=O)(=O)NC2CCCCCC2)N=N1
",4.77674,0.743899870754,3.6608637738760814
"CNC(=O)C[C@H](C[NH3+])Nc1ccccc1
",-0.1549,0.649462313309,3.185653772140858
"C[NH+](C)CCCNC(=O)CSc1nncn1N
",-2.2652,0.309548367677,3.668724846979672
"CC[C@H]([NH2+][C@@H]1CCCCC1(C)C)/C(N)=N/O
",1.0436,0.294973169357,4.7314480301837865
"O=C(c1ccccc1)N1CCN(C(=O)c2nnn[n-]2)CC1
",-0.573,0.7632143651469999,2.9129119684775664
"COCCC[NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1
",-0.1291,0.606452405817,5.4242518180036505
"O=C(CCc1ccc2nc[nH]c2c1)NCc1ccc(Br)cc1
",3.5744,0.7147086703740001,2.046260616802142
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(C)C)cc2)N2C(=O)[C@H](C)SC2=N1
",4.4102,0.688616292017,3.2649168245373223
"CN(Cc1ccc(O)cc1)C(=O)N[C@@H](c1nccs1)C1CC1
",3.1414,0.878077150193,2.882279529843089
"Cn1cnc(C[NH2+][C@H]2CCCSc3ccccc32)n1
",1.5057,0.9322213175,4.171966300158162
"CCOC[C@H]1CC[NH+]([C@@H](C)c2cccc(OC)c2)C1
",1.6975,0.851636475947,4.3473858545940045
"CCc1ccc(Cl)c(CC)c1NC(=O)NCc1nnc2n1CCCCC2
",4.1044,0.79464787977,2.488319718153889
"COCc1nc2cc(NC(=O)c3csc(C)n3)ccc2o1
",2.99142,0.793250529478,2.3267674665860163
"CCc1nn(CC(=O)NCc2ccc(Cl)cc2)c(=O)c2cc3c(OC)cccc3n12
",3.19,0.507762921949,2.374606883416924
"COc1ccc(OC)c(NC(=O)c2sc(C)nc2C)c1
",3.02944,0.930287903714,1.8854632079788496
"CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1
",1.4305,0.848529283813,2.057552384409598
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC2(CC(N)=O)CCC2)cc1
",2.3828,0.732644109005,3.200323197286912
"CC1(C)CCN(C(=O)CC(C)(C)C(=O)[O-])C1
",0.4111,0.715074699094,3.113390126380227
"O[C@@H](Cc1nc2cccc(Cl)c2s1)C(F)(F)F
",3.4154,0.8963404333030001,3.06163520459938
"C[NH2+][C@@H](Cc1ccc2c(c1)CCC2)c1c(F)cccc1F
",2.9305,0.8827228716150001,3.3841243836592207
"COC(=O)C1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(Cl)c1
",2.7898,0.6487509712139999,2.7943214496624234
"C[C@H]1CN(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1
",0.9503,0.432328357718,3.1188286671682928
"C[C@H]1CCCN1C1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1
",2.0967,0.806563515624,4.828980679768829
"Cc1cc(C)c(CS(=O)(=O)CC(=O)N(C)C2CCC(C)CC2)c(C)c1
",3.56376,0.782138322896,2.5461437734900745
"Cc1ccc(C)c(NC(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)c1
",3.36954,0.881879361643,2.489381120282813
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCNC(=O)C1(C)C
",-1.2229,0.6877406750149999,4.186658142274686
"CCn1nc(C)cc1CN1C[C@H]2C[NH2+]CCN2C1=O
",-0.60538,0.8251368572550001,4.287193040084902
"CSc1ncccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
",4.378,0.5767969943810001,1.9847806760948339
"C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1Cl
",4.2299,0.712529905784,2.651229343284861
"COCc1nc(C)cc(N(C)CCc2ccccc2)n1
",2.61032,0.806868219358,2.2141781435695744
"O=C(NCc1ccc(-c2ccn[nH]2)cc1)N1CCC[C@H]1C1CCCCC1
",4.331,0.824272834718,2.776500392550851
"CCC[NH2+][C@H](c1ccco1)[C@H](C)OC
",1.329,0.756945309711,4.566111198735931
"Cc1cc(C)n(-c2ccc(CNC(=O)N[C@@H](C)C3CC3)cn2)n1
",2.48184,0.8897614050730001,2.7610495746624237
"N#Cc1cccc(COc2ccc(NC(=O)NC3CCCC3)cc2)c1
",4.20138,0.82568077314,1.9129888547224816
"Cn1c2c(c(C#N)c1NC(=O)CN1CCOCC1)CCCC2
",1.04628,0.918080384599,2.5933848956482954
"CN(CCOc1ccc(F)cc1Cl)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",2.7554,0.7876127729219999,3.2145827867985965
"Cn1cnn(-c2ccc(NC(=O)C(=O)NCC3CC3)cc2)c1=O
",0.0357,0.799962954375,2.410005878743064
"O=c1ccc(-c2ccc(Cl)cc2)nn1C1CCCCC1
",4.0689,0.8040278866830001,2.0156396680704827
"N#C[C@@H](NC(=O)N1CCCCC1)C1CCCCC1
",2.65438,0.814619777494,2.811347786852103
"Cc1c(Cl)cccc1NC(=O)CNC(=O)CSc1nccn1C
",2.22892,0.783568121345,2.0940171768199867
"CC[C@@H]([NH2+][C@H](c1ccccc1)C(C)C)c1nc(C)cs1
",3.86332,0.83189239588,3.9712512689593216
"COCCSc1nc2ccc(C)cc2c(=O)n1C
",1.98042,0.483577711185,2.0947301952226827
"CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)NCCc4ccccc4)nc(N)c23)CO1
",3.9659,0.410435493807,3.107589626018909
"CC(C)c1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nn1C
",1.5265,0.656269520695,2.399429963753331
"C[NH+](CCc1ccccc1)CCN1CC2(CC[NH+]([C@@H]3CCCOC3)CC2)OC1=O
",-0.2075,0.6845217135799999,5.5058692772560445
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)c1cccc(OCC(N)=O)c1
",2.7432,0.859728099131,3.0750553363568502
"COc1ccc(CNC(=O)NCc2ccc(C)cc2N(C)C)cn1
",2.46402,0.8542283611310001,2.2075134010049435
"Cc1cc(C[C@@H](C)[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)n[nH]1
",2.53492,0.881539910194,3.7032407459910934
"COc1nc(Oc2ccc3c(c2)OCO3)ccc1N
",2.1934,0.913935096912,2.236618174293749
"N#Cc1ccc(NC(=O)C2CCC2)cc1Cl
",2.95028,0.847515672114,1.8378670068168643
"CC[NH2+][C@@H](COC)[C@@H]1CN(CC)CCO1
",-0.6946,0.667674748824,4.461020790173999
"CC[C@@H](C)[C@](C)(O)CCOC
",1.82,0.669001472222,3.4667616340409366
"Cc1cc(CNC(=O)[C@H]2CC[NH2+][C@@H]2C)cc(C)c1F
",1.03054,0.8538962438490001,4.065940207455884
"Cc1ccccc1-c1ccc(N2CCC[C@H](C(=O)NCC[NH+]3CCCCC3)C2)nn1
",1.85342,0.770934722266,3.7060706351260797
"C[C@@H](NC(=O)C[NH+]1CCC(CN2CCOCC2)CC1)c1ccc2c(c1)CCCC2
",1.3697,0.766416045066,3.7675366802233903
"Cc1cc(Nc2nc3c(c(OCC(=O)[O-])n2)CCCC3)ccc1Br
",2.29862,0.8432979521870001,2.86821198951038
"C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[NH+]1CCC(O)CC1
",-2.7230000000000003,0.551887744565,4.272580539511951
"COc1cccc(-c2cc(CC3(O)CC[NH+](C/C=C/c4ccccc4)CC3)on2)c1
",3.0159,0.627673128999,3.4283224593116164
"Cc1cc(C)nc(O[C@@H]2CCC[NH2+]C2)n1
",0.19804,0.773900594622,4.25579432925816
"C[C@H]1CCCC[C@@H]1Nc1nc(C(F)(F)F)ccc1C(N)=S
",3.7252,0.810541393137,3.213898960975184
"Cc1ccc(OC2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)cc1C
",3.39054,0.7908247204090001,2.105519192607252
"C[C@@H]1CN(Cc2ccc(C[NH2+]Cc3cn(C)nc3C(C)(C)C)cc2)C[C@@H](C)O1
",2.5904,0.829265783375,3.9677452582981716
"COc1ccc(NC(=O)CSC2=NC(=O)C3=C(C)[C@@H](C)SC3=N2)c(OC)c1
",3.122,0.7989932555979999,3.4623730327573803
"CC[C@H](Cl)C1CCC(C)CC1
",3.8301,0.541242386864,3.0293803302935114
"Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCCCC1=O
",5.061719999999998,0.7936349282680001,1.9818176541457149
"O=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2F)o1
",1.2814,0.805544343947,2.823908153249848
"CCn1c([O-])c(C(=O)NNC(=O)C(C)C)c(=O)c2ccccc21
",0.512,0.821372498077,2.7025970930730896
"O=C([O-])c1ccc(-c2cccc(F)c2)o1
",1.4492,0.752574433648,2.4390408111116098
"COc1ccc2c(c1)CN(C(=O)N[C@H](C)c1c(C)noc1C)CC2
",3.12894,0.926795621575,2.886743911648757
"CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc(Cl)cc1
",1.1959,0.8548534179780001,4.243853905377511
"NNc1ccc(Cl)c(CSC2COC2)n1
",1.6526,0.629316526738,2.984833118803916
"Cc1cs/c(=N\S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)[nH]1
",0.43732,0.8419029969059999,3.4258239917849536
"CC(C)CN1Cc2nc(N3CCC[C@@H](C)C3)ncc2C1=O
",2.3247,0.857401531393,3.03779440973484
"CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(C)cc2OC)CC1
",3.55232,0.794444618943,2.158369874079046
"Cc1nc(NC(=O)N2CCC(C)CC2)ccc1Br
",3.41632,0.8459012816529999,2.224967118299606
"Cc1nn(C)cc1CN(C)C(=O)C(C)C
",1.34292,0.761473961745,2.3948999827092425
"COc1ccc(N[C@@H](C)C(=O)NCc2ccccc2Cl)cc1F
",3.6045,0.82562086007,2.308812555431654
"CC(C)=CC[C@@]1(CO)CCCN(C(=O)C2CCC(CO)CC2)C1
",2.7425,0.760893762777,3.2543382765855005
"CCn1c[nH+]cc1Cn1nnc(N)c1C(C)(C)C
",0.8416,0.8893209278479999,4.163161736823939
"CC(C)n1c(C(C)(C)O)nc2ccccc21
",2.8446,0.835287601078,2.3081355952052203
"O=[N+]([O-])c1ccc(C[NH+]2CCC[C@@H]2C[C@H](O)c2ccco2)o1
",1.4518,0.628326810813,4.851054773750749
"COC(=O)[C@@]1([NH2+]C(C)C)CCC[C@@H]1CC[NH+]1CCCCC1
",0.129,0.702890504831,5.512061837527711
"O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21)Nc1ccccc1
",3.5906,0.540380007227,2.2270497197025385
"COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c1
",4.0307,0.583156228636,2.056624275431893
"Cc1noc(C)c1[C@@H](C)NCC[C@H]1CCCC[NH+]1C
",1.39934,0.855282483201,4.822572356771072
"C[C@H]1C[C@H]1c1ccc(CN(C(=O)[C@@H](C)Oc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)o1
",3.5253,0.6496742677,3.6471438997242998
"O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
",2.8374,0.542494235084,2.953433237689973
"O=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",1.747,0.600924375027,3.0754198300377027
"COc1ccc(F)cc1NC(=O)N1CCc2c(cccc2[N+](=O)[O-])C1
",3.3327,0.670493572455,2.2290932141986204
"Cc1cccc(-c2nc(CC(=O)N3CCc4cc(F)ccc4C3)cs2)c1
",4.38502,0.6597118679990001,2.2113624125405824
"CNC(=O)[C@H](C)CN(C)C(=O)c1cnc(-c2ccccc2)nc1
",1.5977,0.917704326987,2.6805731323547306
"CCOc1ccccc1-n1c(=S)[nH]c([O-])c([C@@H]2[NH2+]CCc3ccccc32)c1=O
",1.57629,0.662822076852,3.933659077120483
"CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccc(C(=O)[O-])c(O)c1
",-0.10982,0.602513388257,3.031951794374634
"C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(CC2=NC(=O)C3=C(c4cccs4)CSC3=N2)CC1
",3.4916,0.7130405923469999,4.000202586399837
"COc1ccc(-c2nc(COc3cccc(-n4cnnn4)c3)co2)cc1
",2.9049,0.524223758447,2.2919297891639605
"CC(C)[C@@H](C(=O)NCc1ccccc1)N1Cc2ccccc2C1=O
",2.9834,0.910635790863,2.469296960882229
"COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCn4cccc4[C@@H]3C)o2)c1
",3.0151,0.589131156929,3.0898713791495003
"CC1=C(Cl)[C@H](C)N(c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)N1
",3.7601,0.449563940912,3.1331619000376403
"O=C1CSC(=O)N1CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1
",2.7324,0.719185847078,3.0851064539790465
"NC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1
",-0.9736,0.48391495779,3.9530714570066863
"CCOC(=O)Nc1cccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)c1
",2.7939,0.792481559323,2.195228449962622
"CCOC(=O)c1sc(NC(=O)c2cc(F)c(F)c(F)c2F)nc1C
",3.43692,0.3834241043060001,2.347127515528479
"CCc1ccccc1OC1CN(C(=O)c2cn(C)nc2C)C1
",2.1943200000000003,0.871845537852,2.3099178086369463
"COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(Br)cc3C)C1=O)OCO2
",3.3261199999999995,0.409705441511,2.587447827504132
"COc1ccc([C@H](NC(=O)c2cc3ccccc3[nH]2)C2CC2)cc1
",4.0576,0.7174588120100001,2.4870402227354638
"COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccccc1Cl
",4.2482,0.664047702276,1.8029363514484107
"CCS(=O)(=O)CCSCc1ccc(Cl)cc1
",3.0079,0.742498450743,2.1127383354881917
"Cn1ccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1
",-0.5626,0.6788678017290001,2.8048453058809475
"C[C@@H]1CCCC[C@@]12NC(=O)N(Cc1cc3c(cc1Br)OCCO3)C2=O
",3.221,0.750466081673,3.714865426848686
"CN(CCOc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccccc1
",2.6072,0.8356152829719999,1.7698536184696572
"C[C@H](NC(=O)N(C)[C@@H](C)c1ccco1)c1cccc(-n2ccnc2)c1
",3.9289,0.740757111979,3.213684782798233
"CC[NH+]1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(Br)cc2)CC1
",2.97012,0.588999492071,3.3491838969915837
"CC[C@@H](Sc1cc2ccccc2[nH]1)C(N)=O
",2.5239,0.797317763697,3.0816361616523062
"CCOCCO[C@H]1CC[NH+](C2CCCCCCC2)C1
",1.8096,0.74917804504,4.3875363401693255
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCC(C)(C)C2)c1
",2.7283,0.810990089895,2.327169582836172
"C=C[C@@H](C)SC[C@H](O)CO
",0.6473,0.593604079993,4.049918322914573
"O=C(C[C@@H]1C=CCC1)Nc1cccc(S(=O)(=O)C2CCCC2)c1
",3.6977,0.81263857552,2.852891794942145
"CC(C)[NH+](CCCO)C[C@@H]1CN(C)CCO1
",-1.0073,0.646351473117,4.678670911953177
"CNC(=O)Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1
",3.5342,0.875656092527,1.7985067115373248
"O=C(CCC(=O)N1CCOCC1)NC[C@H](c1ccco1)[NH+]1CCCCC1
",0.1447,0.740705049246,3.8982366089660148
"O=[N+]([O-])c1cc2ccccc2nc1C1CCCCC1
",4.1907,0.574077027734,2.2295541183496934
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2ccccc2C(=O)N(C)C)C1
",-0.1475,0.7395306009620001,3.6988361356809607
"C[C@H]1CCN(C(=O)c2ccc(N3CCCCC3=O)cc2)C[C@@H]1O
",2.0464,0.912371202959,2.853280681875616
"Cc1nc2c(c(N[C@H]3C[NH+](C(C)C)C[C@@H]3O)n1)Cc1ccccc1OC2
",0.7165199999999999,0.76975864869,4.601636462903209
"CNC(=S)N(CCC#N)Cc1ccccc1
",1.90658,0.8111973431839999,2.1721330907329466
"CC1CC[NH+](CCCNC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)CC1
",-0.5855,0.576357581171,4.033945289375509
"O=C([O-])[C@@H](CO)NS(=O)(=O)c1cc[nH]c1
",-2.5962,0.5425612914410001,3.6578450358771217
"Cc1ccc([C@H]2[C@@H](C(=O)N[C@@H](C)c3nc4ccccc4o3)CCC(=O)N2C)cc1
",3.92312,0.706846501341,3.35125136354756
"CCOC(=O)C1=C(C)NC(=O)C[C@@H]1C
",0.9795,0.680832381353,2.8882555900834306
"C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=NN1C1CCCC1
",0.044,0.801736787561,5.087899685707668
"CN(c1ccccc1)c1nc(N)nc2[nH]ncc12
",1.703,0.717553348711,2.532532585755229
"O=C(CCCc1cc(F)ccc1F)N(CC1CC1)c1cccnc1
",4.1257,0.7356656241130001,2.342675111682325
"Cc1ccccc1[C@@H](NS(C)(=O)=O)c1ccccc1
",2.63362,0.928982370833,2.3416370652421343
"CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccco1
",3.16048,0.674244344014,2.2301704669458733
"O=C(NNc1ccc(-c2ccccc2)nn1)[C@@H]1CCCO1
",1.7657,0.842912848774,2.6942511578527686
"C=CCn1c(SCCC#N)nc2sc(C)c(C)c2c1=O
",3.26662,0.361964650309,2.6648128583285
"CCc1nn(C)cc1CNCC[NH+]1CCC(C)CC1
",0.3869,0.745683891338,4.065815610191184
"Cc1nn(CC(C)C)c(Cl)c1CN1CCOC[C@@H]1C1CC1
",3.11172,0.826026534725,3.1708265322003357
"C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)/C=C/c1cccc(C#N)c1
",3.5284800000000005,0.7555670103740001,3.2512846791664103
"Cc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])no1
",0.25382,0.7933990107979999,3.6894405479114485
"CCOC(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F
",3.7287,0.80854563232,3.5305589190755016
"CCSC[C@H](Cc1nc2ccccc2n1C)[NH2+]C
",1.4307,0.865108688913,3.7446008498524486
"CC[C@@H](CS)COc1ccc(F)cc1F
",3.2996,0.752987781573,2.745143131561925
"CCc1nn(C)cc1[C@H]1NC(=O)c2cccc(C)c2N1
",2.14502,0.881837042106,3.3214386465305754
"COc1cccc(CNC(=O)Cn2c(C)nc3c(c2=O)C[NH+](Cc2ccccc2)CC3)c1
",1.0179200000000002,0.591470162239,3.5623995959239916
"CC[NH+](c1ccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1)C(C)C
",1.9944,0.643685791659,4.449684946370872
"COc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
",3.2142,0.8607023988979999,1.7354052149945003
"NC(=O)c1ccc(=O)n(Cc2ccc(C3CCCCC3)cc2)n1
",2.4382,0.941451525685,2.1061460666801293
"Cn1nncc1CN1CCO[C@@H](c2ccsc2)C1
",1.4501,0.8498309250399999,3.4153086275353663
"CCc1nn(C)cc1CNC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1
",2.0664,0.8441175471279999,3.0915984325390315
"Cc1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1
",3.39732,0.627810113124,1.9679425879559869
"CC(C)[C@@H]1CSCCC[NH2+]1
",0.7113,0.607898627611,5.163830679353113
"CC(C)[C@H]1CC(=O)N(CN(Cc2cccs2)CC(F)(F)F)C1
",3.5744,0.774464606286,3.3887910434907305
"COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N1CCCCCC1
",2.4338,0.562524018315,2.8200105815587837
"COC(=O)[C@H]1C[C@@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12
",0.0742,0.738601054577,5.283551312739863
"Cc1ccnc(NNC(=O)c2oc3c(C)cccc3c2C)c1
",3.50996,0.709077948222,2.3804935805118195
"CCn1c(S[C@H]2CC[C@@](C#N)(NC)C2)n[nH]c1=O
",0.71768,0.8535289548999999,4.103379624834524
"Cc1nnc([C@H]2Cc3ccccc3CN2CC2=Cc3cc(Cl)ccc3OC2)o1
",4.60682,0.6213872096199999,3.2838612722424334
"COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(C(C)=O)CC2)c(OC)c1
",3.5945,0.689803659285,3.5970683001664607
"CN1C(=O)CCc2cc(C(=O)NCC[NH2+]C(C)(C)C)ccc21
",0.6873,0.817956039437,3.050363357186757
"CCCn1nccc1C(=O)Nc1cnn(CCc2ccccc2)c1
",2.9846,0.7194839270190001,2.2239196171768327
"CC(C)(C)CCNC(=O)CN1CCN(CC#N)CC1
",0.67998,0.756676332435,2.289284150625111
"O=S(=O)(C[C@@H]1CCC[NH2+]C1)c1cnccn1
",-0.7763,0.7888895519589999,4.455936161652304
"CC(C)c1csc([C@H](C#N)C(=O)c2ccc(Br)cc2)n1
",4.5190800000000015,0.729492331566,2.9026029222548537
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]
",3.3347,0.562778040426,3.719235279904757
"C[C@@H](C(N)=S)N(C)C(=O)[C@H]1CCO[C@@H]1C
",0.5444,0.7332390966779999,3.9707286097550614
"Cc1ccc(C)c(OC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1
",2.7763400000000003,0.590845195818,4.070770454456047
"C=CCN1C(=O)N=C(N)[C@]12CCOc1ccccc12
",1.6432,0.825806621602,4.078714059722207
"C[C@H]1Nc2ncnn2[C@H](c2ccccc2F)[C@@H]1C(=O)Nc1ccc(Cl)cc1
",3.7289,0.699706127967,3.639037398382033
"O=C(NCc1csc(C2CC2)n1)c1cc(-c2cccs2)n[nH]1
",3.4021,0.737976045054,2.5687949918021413
"O=C(Nc1ccc2c(c1)COC2)[C@H]1CCn2cc[nH+]c2C1
",1.5335,0.917536462387,3.947223118150536
"CCCC(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2CCC[C@H]([S@@](=O)CC)C2)C1
",2.1565,0.753442179162,3.792157835586954
"[NH3+]C1CCN(CC(=O)Nc2ccc(Cl)c(Br)c2)CC1
",1.7473,0.8814933783419999,2.7325847925811217
"COC(=O)C[C@H]1CSCCN1Cc1cn(C)nc1-c1ccncc1
",1.9626,0.7758199136839999,3.1544990856117163
"COc1cc(Cl)ccc1/C([O-])=N/S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
",2.73488,0.5589755541920001,2.8950605772226368
"CCC(CC)[C@H](O)[C@]1(C#N)CCOC1
",1.71378,0.751972872823,4.251957383725031
"CC[NH+]1CCN(c2ccc(C(=O)N3CCCC[C@@H]3CCO)cc2F)CC1
",0.9276,0.829354324435,3.7349379657884247
"O=C(COc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2
",2.964,0.92982826756,1.997862489797168
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1CC(C)(C)CBr
",1.5490000000000002,0.784697637395,5.383948664759472
"COc1ccc(C2(C(=O)N[C@@H](C)Cn3nc4c(cc3=O)CCCCC4)CC2)cc1
",2.7573,0.759421731446,3.0482390993824233
"Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)n1
",3.1082400000000003,0.915423875642,1.8844071182996058
"C=C(Br)COc1ccc(C[NH3+])cc1OC
",1.7245,0.8944148647069999,2.9369620118620787
"CCC[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@@H]2O)CC1
",0.0464,0.605550387023,4.420159799902064
"CSc1cccc(NC(=O)CCOc2ccccc2)c1
",3.8161,0.7956308319059999,1.6833009412800308
"CCc1nn(CC)c(C/C(C)=C/CC[NH2+]C)c1Cl
",2.1909,0.6000117154810001,3.78821354216146
"O=C(c1cnc2ccccc2c1Nc1ccc(F)cc1)N1CCSCC1
",4.3065,0.7184148640000001,2.2031762505972634
"CC[C@@H](O)CN(Cc1cccc(C(=O)N(C)C)c1)c1ccccc1
",3.1659,0.837805033736,2.5338943134857264
"COC(=O)[C@]1(N)CC[C@@H](SCc2cccc(C)c2)C1
",2.65122,0.857827519991,3.3967462976646594
"Cc1nc2c(C(=O)NC[C@H]3CCCO3)cnn2c(C)c1Cc1c(F)cccc1Cl
",3.63824,0.671084936681,2.990780938031578
"O=C(c1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
",-0.142,0.690336980694,2.247199536905841
"COc1ccc(-c2nc(-c3ccc(CCNS(C)(=O)=O)s3)cs2)cc1
",3.6389,0.64689565616,2.305704540618679
"COC(=O)[C@@H]1CC(=O)NN(S(C)(=O)=O)C1
",-1.5279,0.622100630336,3.5401284974155827
"COc1ccc(CN2c3ccccc3N[C@H]2[C@@H]2C=CC=NC2=O)cc1
",3.2368,0.918425888815,3.4454954181594
"C[C@@H](NC(=O)c1ccccc1)/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",1.0323,0.655232513507,3.5272604263107747
"CC1(C)CC(=O)C(O)=C1C1CCCCC1
",3.3778,0.703055192236,2.86348621448872
"CSc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(F)cc3)nc12
",5.3282,0.380077358438,2.375182503938808
"C[C@@H](c1ncc(-c2ccccc2)o1)[NH+]1CCCN(CC(F)F)CC1
",2.2583,0.911319241631,4.24318798611022
"Cc1nnc(C[NH+](C)[C@H]2C[C@@H](c3ccccc3)C[C@@H](C)C2)n1C
",2.11062,0.941845369693,4.429387707971637
"CCCNC(=O)[C@@H](C)[NH2+]C[C@@H](O)c1ccc(F)cc1F
",0.4763,0.696597193169,3.8468811224391746
"Cc1csc([C@H](N)c2cncn2C(C)C)n1
",2.2770200000000003,0.8908325617239999,3.3809868609530063
"COc1ccccc1OCC(=O)Nc1ccccc1I
",3.3173,0.7921163960500001,1.6752032447841498
"CCC[C@@H]1CNc2ccccc2C[NH2+]1
",1.3442,0.7334198671600001,4.079419303891046
"C[C@H](Sc1ncc[nH]1)C(=O)Nc1ccccc1N1CCCC1=O
",2.6558,0.8232616438760001,2.823168718019065
"COc1ccc(NC(=O)[C@H](C)[NH+](C)C2CCCC2)c(N)c1
",1.0617,0.720536005811,3.9001558086647
"Cc1cc(=O)n2c(CCNC(=O)c3c(C)nc4ccccn34)csc2[nH+]1
",1.41214,0.597437211219,3.5211978886320603
"C[NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCOC2(CCSCC2)C1
",2.0407,0.8346937215510001,5.472073259940121
"C[C@@H]1CN(c2ccc(CCl)cc2F)C[C@@H]1C
",3.6567,0.695682350993,3.0837009818832497
"CC(C)n1c(CNC(=O)c2csc3c2CC[C@@H](C)C3)n[nH]c1=S
",3.63789,0.8060731797949999,3.2973868342778068
"Cc1cc(CSc2ncccc2C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)no1
",5.29982,0.370914916527,2.9767447288750954
"COc1ccc(C(=O)N[C@@H]2CCSc3c(F)cccc32)nn1
",2.5912,0.939439864323,2.9903560984357864
"CCC[NH2+][C@@H](c1ccnn1CC)[C@H]1CN2CCC[C@@H]2CO1
",0.7807,0.8569497026530001,4.673957958992199
"Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(F)cn3)CC2)[nH+]1
",1.63662,0.939856198389,4.687660326410674
"CC[C@@H](C#N)Oc1cccc(CNC(=O)Nc2ccc(C(C)=O)c(C)c2)c1
",4.2003,0.691033858343,2.758700417372765
"COc1ccc(OC)c(C(=O)CCC2OCCCO2)c1
",2.4297,0.7489649942300001,2.2550947427598587
"O=C(CSc1cccc2cccnc12)N/N=C\c1ccncc1
",2.8722,0.442035152089,2.2689284607566393
"Cc1ccc(C2=CC(=O)N(CC(=O)Nc3ccccc3F)c3ccccc3N2)cc1
",4.57242,0.643479285616,2.2970554280870275
"CCOC(=O)c1cccc(NC(=O)NC[C@@H](O)c2ccc(F)cc2)c1
",2.8575,0.69682424716,2.3087006807223744
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1
",4.475619999999998,0.524062548023,3.0866589717894177
"CCOC(=O)NCCC(=O)Nc1ccccc1N(C)C
",1.8273,0.8387751722460001,1.911426005181648
"O=C(NCCCC[NH+]1CCN(c2ccccc2)CC1)N1CCSCC1
",0.9301,0.7499605166509999,3.3744252486506547
"CC(C)C[NH2+]Cc1ccc(CN2CCOCC2)nc1
",0.6332,0.8344457581810001,3.1912953770909507
"O=C1CCC[C@@H]1[C@]1(O)C(=O)Nc2ccccc21
",1.1955,0.772059622629,3.2085642806831656
"O=C(Nn1cnc2ccccc21)c1cc(F)ccc1Br
",3.3218,0.767499643638,2.196977333852976
"N#C/C(C(=O)C[C@H]1CCCO1)=C(/[O-])Nc1cccc2ccccc12
",2.48538,0.518859641396,3.2780087846083736
"O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccnc1
",2.9046,0.648003975208,2.3568067170334963
"O=C(Nc1ccc(OCCc2ccccc2)cc1)C1CCCC1
",4.4368,0.8197194910169999,1.6005868317973633
"CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1-c1ccccc1
",3.2606,0.615317706605,2.500748307889713
"Cc1cc(C)cc(C(=O)Nc2nnc(C)s2)c1
",2.71566,0.883140017162,1.9551808207930943
"O=C([C@@H]1COc2ccccc2O1)N(CC[NH+]1CCOCC1)c1nc2c(F)cc(F)cc2s1
",1.6626,0.630264003082,4.042344217781796
"CCc1ncc(C[NH+](C)Cc2cnc3cc(C)ccn23)s1
",1.87652,0.7856151298019999,4.180776691351528
"C[NH2+]Cc1ccc(S(=O)(=O)N2CCSC[C@@H]2C)c(F)c1
",0.6449,0.90237071677,3.8048258593177895
"O=C(c1cnoc1-c1ccccc1)N1CCN(c2ccccc2)C(=O)C1
",2.8306,0.725617001222,2.2169404206377497
"COc1cc(C)c([C@H](C)NC(=O)Nc2ccc(C(C)=O)c(C)c2)cc1OC
",4.40594,0.707260528238,2.5344684426625435
"C[C@H]([NH+](C)CCC(=O)[O-])C1(C)CC1
",-1.1703,0.617972146031,5.517810438361925
"CC(C)OC[C@@H](O)c1ccc(F)c(Cl)c1
",2.9375,0.857270255788,2.609421189723274
"Cn1c(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)nc2ccccc21
",1.3608,0.5518626084780001,2.4381739256986954
"O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1F
",4.8582,0.4973792988600001,1.89416623484205
"Cc1cc(C)nc(NC=C2C(=O)NC(=O)NC2=O)n1
",-0.24476,0.516630834333,2.6537708370156405
"CCC(=O)N1CCC([NH+](CCc2ccc(Cl)cc2)CC2CC2)CC1
",2.5784,0.801757188855,3.7290200378053053
"C[NH+]1CCN([C@H]2CCN(C(=O)c3ccc4ncccc4c3)C[C@H]2CCCO)CC1
",0.6683,0.792548156066,3.9893619335506485
"COc1cccc2c1OC[C@H](CNC(=O)C1CC[NH+](Cc3ccco3)CC1)C2
",1.4506,0.798064275007,3.9171590208353053
"CCc1ccc(N2CC(=O)C(c3nc4ccc(C)cc4c(=O)[nH]3)=C2N)cc1
",2.51052,0.74770379736,2.526746812040452
"C[C@H]1CCC[C@H](NC(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1
",1.3324,0.867317480587,3.1067268196346363
"COCCOC[C@H]1CCN(c2ncnc3sc(C)cc23)C1
",2.48902,0.76665059902,2.984451861591125
"COc1cc(NC(=O)C[NH+](C)Cc2cn(C)nc2C)cc(OC)c1
",0.39912,0.786179715702,3.6187771336506347
"CC(C)[C@@H]1Nc2ccc(C(=O)NCc3ccccc3Cl)cc2NC1=O
",3.6586,0.760821874665,2.6806598016014953
"C[C@H](NC(=O)NCc1ccc(Cl)nc1)c1nc(C(C)(C)C)no1
",2.9759,0.82825683978,2.9432472394975875
"Cc1cc(C)n(Cc2ccc(C(=O)N3C[C@@H](C)OC[C@@H]3C)cc2)n1
",2.7976400000000003,0.8653430261409999,2.975818375966956
"Cc1ccc(C2=NO[C@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C3CC3)C2)cc1
",4.94562,0.640605663493,2.837070510250955
"N#Cc1ccc(CNCCc2coc(-c3ccc(F)cc3)n2)cc1
",3.68468,0.6842458272959999,2.158892144649359
"CC(=O)N1C[C@H](C)Sc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc21
",3.13232,0.621368044233,3.1321017014271835
"Cc1noc(C)c1C[S@@](=O)c1cccc(F)c1
",2.73834,0.840000862866,3.0248141699448583
"Cc1nc(CCNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cs1
",1.61092,0.783508499824,3.6455268136309176
"O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN1C(=O)OCc1ccccc1
",2.7438,0.836616290404,2.8757166135765058
"N[C@H](C(=O)N1CCC2(CCC(=O)N(CCCO)C2)CC1)c1ccccc1
",1.3,0.839002436012,3.4009709743377208
"Nc1ccc2c(c1)ncn2Cc1ccccc1Cl
",3.3202,0.7031793498729999,1.9849225265836288
"CC[C@@H]([NH2+]C1CCC(NS(C)(=O)=O)CC1)c1ccc(Cl)s1
",2.2764,0.8270558108600001,4.079275073314394
"Cc1cnc(NC(=O)CCn2cc(Br)ccc2=O)s1
",2.40452,0.928302842074,2.3493859536841697
"CCOC[C@@H]1CCCN(C(=O)c2cnc(SC)n2-c2ccc(F)cc2)C1
",3.622,0.703068543511,2.8867412921917506
"CN(Cc1ccccc1Br)[C@@H]1CCOC1=O
",2.1964,0.7992378580670001,2.837743853959997
"O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
",3.298,0.8525958267199999,1.5655957129559877
"CC[C@@H]1C[C@@]1(O)c1cccc(OCc2ccccc2)c1
",3.8831,0.8623425174580001,2.850785543305665
"COc1ccc(OC)c(/C=c2\sc3nnc(-c4ccccc4C)n3c2=O)c1
",2.69132,0.5431113088480001,2.3470758119878727
"COc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccc(Cl)cc2)c(OC)c1
",3.5632,0.755449248445,2.3422229449984027
"CS(=O)(=O)CCC(=O)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1
",2.2032,0.709383812336,2.7523449896528813
"COC(=O)C1=CN(c2ccc(N(C)C)cc2)c2cc(Br)ccc2S1(=O)=O
",3.4549,0.671193228603,2.713537398456076
"C[C@H](c1cccs1)N(C)C(=O)C[NH+](C)CC(=O)Nc1ccccc1
",1.4209,0.804908820059,3.7259947249910654
"COc1cc2c(cc1F)[NH2+]CC[C@H](C)N2
",1.2333,0.6938419930349999,4.290316409503495
"C[C@H](C(=O)NCc1cccc(F)c1)n1sc2ccccc2c1=O
",3.0795,0.7894360952130001,2.724738701881357
"CN(C(=O)C[S@@](=O)Cc1nnnn1-c1ccccc1)C1CCCCC1
",1.7021,0.7884013212450001,3.075256230172924
"C#CCN(CC(=O)[O-])C(=O)c1cc([N+](=O)[O-])c(F)cc1F
",-0.3017,0.43615670406,3.1877966274251763
"COCCCNc1nc2c(-c3ccc(C)cc3)nnn2c2ccccc12
",3.70132,0.523881608153,2.3168203801519187
"CN(CCC#N)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
",0.20318,0.8109254707250001,2.535347264156865
"Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)s1
",4.63604,0.821822878559,2.034046564622207
"CC[C@H](CC#N)[NH2+]C[C@@H]1CN2CCC[C@@H]2CO1
",0.10528,0.7589602587469999,4.8631826137891645
"CC(C)Cn1ncc(C(=O)N(C)[C@H]2CC[NH+](C)C[C@@H]2C)c1C(F)F
",1.4718,0.8885265420049999,4.7957709169825815
"Nc1ccc2c(c1)CCN2C(=O)c1c(F)cc(Br)cc1F
",3.5124,0.779702265373,2.346895875074079
"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)c(C)c1
",2.86528,0.8091445665979999,2.0001178061366094
"Cc1noc(-c2ccc(N3CC[C@@H](NC(=O)c4n[nH]c5ccccc45)C3)nc2)n1
",2.32502,0.551356172827,2.953218309182665
"COc1ccc(Cl)cc1/C=C/C(=O)NC[C@@](C)(O)c1cnn(C)c1
",2.1192,0.7861429986540001,3.0785610497345512
"CNC(=O)CN1CC[C@@H](C)[NH+](Cc2ccccc2)CC1
",-0.0883,0.831095297693,3.943735508404088
"C[C@H]1CC[C@@H](O[C@@H]2CCC[C@H](O)C2)C[C@@H]1C
",3.1312,0.773157596021,3.756207129725684
"O=C(Cc1csc(-c2cccc(F)c2)n1)N(Cc1ccccc1F)C1CC1
",4.822,0.583617616798,2.2307878998999584
"Cc1ccccc1-c1cc2c(N3CCC(O)CC3)nccn2n1
",2.66582,0.787568607445,2.408123699495073
"CC[NH2+][C@H](C(CC)CC)C1CCC1
",2.1746,0.653477913356,4.240239963785328
"CC(C)(C[NH+](CC(N)=O)C1CCCC1)C(=O)[O-]
",-1.9247,0.604035607627,4.8543173450676065
"CC(C)(C)[NH2+]CC/C=C/c1ccccc1C(F)(F)F
",3.4706,0.7906981367460001,3.308174735379721
"O=[N+]([O-])c1ccc(N2CCCC[C@H]2CO)cc1OC(F)F
",2.5474,0.666688202682,2.8480058425451613
"Cc1cc(F)cc(N[C@]2(CO)CCC[C@H](C)[C@@H]2C)c1
",3.73322,0.847437891958,3.6937692865466674
"Cc1nc2c(s1)[C@@H](N(C)C(=O)N[C@@H]1CCCc3ccc(F)cc31)CCC2
",4.68702,0.793369198536,3.5977853224019043
"C[C@@H](CC/[NH+]=C(/N)N[C@H]1CCOc2ccccc21)c1ccccc1
",1.6889,0.583959876198,3.6459688270084527
"O=C(Nc1cnccn1)c1cc(-c2cccc(Br)c2)nc2c(Cl)cccc12
",5.36,0.451055393108,2.2619940091752997
"O=C([O-])c1ccn(Cc2c(Cl)cccc2Cl)c1
",2.2067,0.859435473305,2.776841049925663
"Cc1cccc([C@@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)c1
",3.87192,0.756049603091,3.391093657235502
"Cc1nc2c(cc(OCC(=O)Nc3ccccc3C)c3ccsc32)s1
",5.14534,0.5210798565,2.315378159253566
"CC[C@]1(C(=O)[O-])CC[NH+](Cc2ccc(CC(C)C)cc2)C1
",0.82,0.8560508232260001,4.4842605832005065
"Cc1cc(F)ccc1CCN1CC(C)(C)[NH2+]C[C@H]1C
",1.72272,0.888825236346,3.824060002609557
"CCOc1cc(CNC(=O)N2CCC(C(=O)N(C)C)CC2)ccn1
",1.4901,0.8937952525399999,2.266642677698398
"Cc1cc(NC(=O)C2CCC(C[NH3+])CC2)ccc1F
",2.12092,0.8671526855480001,2.5383284790832987
"Cc1nnc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)s1
",2.61132,0.8954311115029999,3.980262592851554
"COC[C@@H](C)N1CCN(C(=O)/C=C(/C)c2ccccc2OC(F)F)CC1
",2.8704,0.689030298381,2.948567175767636
"CCC(=O)N[C@@H](c1nccs1)[C@H]1CCC[NH+](Cc2ccc(F)c(F)c2)C1
",2.4837,0.8081615029979999,4.503336255003001
"COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2
",2.60142,0.613782300413,4.821481065376164
"O=C(NCCc1cccs1)c1cccn1-c1nnc(N2CCCC2)s1
",2.963,0.714624251355,2.565499261124668
"COc1ccc2ccccc2c1[C@H]1CC(c2ccccc2)=Nc2[nH]c(=O)[nH]c(=O)c21
",3.8814,0.53209393261,3.099847660686727
"C[S@@](=O)c1cccc(NC(=O)C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1
",2.0111,0.8457262004189999,3.439145914812551
"Cc1cn2cc(NC(=O)c3cnc(-c4ccccc4)nc3)ccc2n1
",3.35202,0.6137823763310001,2.2835593499806475
"CC(C)CNC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C#N)cc1
",3.35008,0.7723933939830001,2.3923662635266107
"C/C(=C\CC[NH2+]C(C)(C)C)Cc1nc2ccccc2s1
",3.5371,0.646416187142,3.3718885975892405
"COc1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1F
",4.5847,0.579941383293,2.0914820054074106
"COc1ccc(C(=O)/C=C/c2ccccc2OC(F)F)cc1
",4.1927,0.5693304795440001,1.932626334854252
"C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
",3.6172,0.7915349732350001,3.5124065418949586
"O=C(OCC(=O)N1CCc2ccccc21)c1ncn(-c2ccccc2)n1
",2.0134,0.677601427228,2.2761564125405838
"COc1cc(F)cc(CNC(=O)N(C)[C@@H](C)Cc2ccsc2)c1
",3.6684,0.850841336382,2.8367901996624236
"C[NH+](CC1CCOCC1)C[C@@H](c1cccs1)N1CCOCC1
",1.0627,0.858542443643,4.09024746135481
"CS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2F)CC1
",1.1186,0.919800687868,2.064886535411928
"O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(Br)cc1
",2.9873,0.870365869002,1.964999774278324
"C[C@@H](C[NH2+][C@@H]1CCc2c1ccc(Cl)c2Cl)[S@](C)=O
",2.3111,0.911151932936,4.8265349116296905
"COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1Cl
",4.26316,0.60108492492,3.3436875282840965
"c1ccc([C@H](CNc2ncnc3[nH]ncc23)N2CCOCC2)cc1
",1.8383,0.750423458091,2.881345490293992
"CC(C)CCCC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1
",3.3156,0.76979737103,2.578731832283365
"C=CCNC(=O)N1CCC[C@H](C(=O)Nc2ncccc2C)C1
",1.93612,0.839504231236,2.728022209743832
"CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccco2)CC1
",2.3097,0.805652915825,3.4419012361766423
"Cn1ccc(NC(=O)N(CC[NH+](C)C)Cc2ccco2)n1
",0.1917,0.8186915757150001,3.401695510914569
"C[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)[NH+]1CCc2ccccc2C1
",1.9629,0.748194034374,3.7893840714160607
"COc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(F)cc4)c(=O)c4sccc43)n2)c1
",3.4599,0.398539453376,2.4475334815263707
"C[C@@H](NC(=O)NCCCC[NH+]1CCCC1)c1ccc2c(c1)OCO2
",1.2344,0.665296645759,3.8439354353489374
"O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](n2cc[nH+]c2)C1
",1.5507,0.852708335491,3.6019616221737363
"Cc1nc(C[C@H](C)[C@H](C)[NH3+])sc1C
",1.56894,0.795594845214,4.165919858353698
"Cc1ccc(F)cc1S(=O)(=O)N(C1CC1)[C@@H](C)C(C)C
",3.33172,0.8208567951450001,2.8555330674942283
"OC1CCN(c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)CC1
",4.3533,0.6691202471159999,2.289930236970356
"O=C(Cc1cccc(Cl)c1)NNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
",3.5914,0.460693069074,2.155883703602397
"CCC(CC)N1CC[NH2+]CC[C@@H]1C
",0.8326,0.701269952053,4.648442820928183
"C[NH+](CCNC(=O)C(=O)Nc1c(F)cc(F)cc1F)C1CCCC1
",0.6159,0.6986109501919999,3.81647293784644
"O=C(NCc1ccccc1OC1CCCC1)NNC(=O)Nc1ccccc1
",3.5439,0.594052510904,2.097712135158373
"Cc1ccc(S(=O)(=O)[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)cc1
",2.39742,0.667669269174,4.208159115845903
"CCCOc1ccc2c(c1)OCC(C#N)=C2
",2.77478,0.773610683767,2.6551662011008403
"O=C(NCc1ccc(F)cc1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
",2.6617,0.653188512319,2.04207689071106
"Cc1ccccc1NC(=O)CS[C@H]1N=NC(=O)[C@H]2CC(c3ccco3)=NN12
",3.01432,0.846323706162,3.7224323145267846
"CCC(=O)N1CCC([NH+](C)[C@@H]2CCCN(c3ccccc3)C2)CC1
",1.5711,0.915812648787,3.8667511968125616
"O=c1ccc2cc(S(=O)(=O)Nc3ccccc3-c3nnc4n3CCCCC4)ccc2o1
",3.5787,0.478135950091,2.4710852420639355
"O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccsc2)no1
",1.7926,0.661189247196,2.501871335617506
"CCOc1ccc(SCC(=O)N2CCc3nn(C)c(=O)cc3C2)cc1
",1.856,0.767634494876,2.416772146252482
"CN(c1cccn[nH+]1)C1CC[NH+](Cc2cc(C(N)=O)cs2)CC1
",-0.2602,0.818360349745,4.7835600526941136
"c1ccc(CC[C@@H]2C[NH+](Cc3ccc4nonc4c3)CCO2)cc1
",1.6393,0.781691417662,4.094456464371088
"C[C@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)c1ccccc1
",2.7534,0.8739176953910001,2.8199887795924865
"CCC(=O)N1CCC([NH2+]Cc2ccc(C)cc2OCC2CC2)CC1
",2.24822,0.834770676117,3.1810576908678474
"CC(C)c1nc2ccc(N3C(=O)[C@@H](C)NC3=S)cc2s1
",3.0293,0.856826469594,3.0961192858912154
"O=C(NC[C@H]1CCC[C@@H]1O)c1cn(C2C[NH2+]C2)nn1
",-1.713,0.641189227205,4.182819398777384
"CC[C@H](CO)[NH2+]Cc1ccc(OC)c(Br)c1
",1.2919999999999998,0.838228614902,3.853829867946013
"Cc1ccc(-c2cc(CNC(=O)c3ccccn3)no2)cc1
",2.97502,0.794774963012,1.9987142225713723
"O=C([O-])c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
",0.726,0.458433704362,2.496286434109834
"Cc1cc(C(=O)CN2CCC(O)CC2)c(C)n1-c1cccc(Br)c1
",3.4960400000000003,0.793854246688,2.227117074942946
"CCc1ccsc1CNC(=O)N1CCSC(C)(C)C1
",3.3475,0.910694273558,3.076342992871398
"Cn1ncc2c(Cl)cccc21
",2.2267,0.588565662375,2.0276886737662116
"C[C@@H]([NH2+]CCC(=O)NC1CC1)C(=O)NC(C)(C)C
",-0.4783,0.623805859947,3.745659904439916
"C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC(C1CC1)C1CC1
",2.5014,0.7544089247210001,2.555928319657188
"Nc1cc(-c2ccsc2)ccc1C(=O)[O-]
",1.3608,0.782200729205,2.7117210308918285
"COc1ncccc1Cn1cc(C[NH3+])c2ccccc21
",1.8351,0.7898975207500001,2.690238607062525
"COc1cc(-c2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)cc(OC)c1OC
",4.0937199999999985,0.368577595175,2.3612497680772577
"CC(C)N(C(=O)c1ccc(-c2cscn2)cc1)C(C)C
",4.0691,0.818085174671,2.310404186999829
"C[C@@H](C(=O)NC[C@H](CCO)c1ccccc1)c1ccsc1
",3.134,0.814332083302,3.077886126967087
"C[C@H]1C[C@H]([NH3+])CN(CCc2ccccn2)C1
",0.5764,0.824865212776,3.659691951782915
"CC(C)[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)N1CCC[C@@H](C)C1
",3.0028,0.8570458141889999,3.1387556108434267
"CC1(C)CC[NH+](CC[NH2+]CCc2ccsc2)C1
",0.1688,0.692781135464,5.424902148835268
"CC[C@@H](c1ccc(F)cc1F)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1
",1.6451,0.877784529328,3.146752616990825
"Cc1cnn(-c2ccc(C(=O)Nc3cc(C)c(F)cc3C(N)=O)cc2)c1
",2.9794400000000003,0.748749645495,2.1919717971559685
"CCc1nnc(N2C(=O)c3oc4cc(OC)ccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1
",3.8735,0.311108034204,3.0612681857963846
"CN(CC(F)(F)F)C(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1
",0.3303,0.758862791631,2.874671415321764
"O=C([C@H]1CCCC[NH+]1Cc1cccc([N+](=O)[O-])c1)N1CCOCC1
",0.391,0.6522352764239999,4.074501698484801
"CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1
",3.9157,0.629437377453,2.1534103886586955
"Cc1cccc(N2N=C(C(=O)N3C[C@H](C)O[C@H](C)C3)CCC2=O)c1
",2.11362,0.837995492182,3.1811382381942814
"C[C@H]1CC(C)(C)C[C@@](CO)([NH2+]CC(=O)NC(=O)NCc2cccs2)C1
",1.2146,0.615217764354,4.232983006925607
"CN(C(=O)CSc1nc2ccccc2o1)C(c1ccccc1)c1ccccc1
",5.1679,0.411306446655,2.1950882200848016
"COc1ccc(C[NH+]2CCC(CNC(=O)c3cnn(C)c3)CC2)c(OC)c1
",0.6622,0.761695230595,3.3520638239758838
"COC(=O)C1=C(C)N=C(c2ccc(OC)cc2F)[C@@H]1[C@@H]1C(=O)Nc2c(Cl)cccc21
",4.0895,0.716216327337,3.4948437774566115
"CC(C)c1nc(C(=O)NCCc2cscn2)n[nH]1
",1.3571,0.8638715221719999,2.8842271906977963
"NC(=O)c1ccc(CNC(=O)NCCc2ccc3c(c2)CCO3)o1
",1.3553,0.7515820554289999,2.345135814023463
"COc1ccc(C)cc1CCNC(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",1.05502,0.765293167065,4.275198143153151
"COCCNC(=O)c1cc(Cl)ccc1Cl
",2.3696,0.8310650374040001,1.6357511300609533
"COC(=O)C1CC[NH+]([C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1
",0.24832,0.714597709093,3.6345163508446983
"Cn1ccs/c1=N\C(=O)c1ccc(-n2cccn2)cc1
",2.0134,0.7261928630210001,2.426607837831755
"CC(C)c1ccc([C@@H]2CCCN2C(=O)Nc2cccn(C)c2=O)cc1
",3.8777,0.892689687183,2.6327778235795183
"Cn1c(C[NH+]2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])nc2ccccc21
",-1.6232,0.743558772395,5.048004723627495
"Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)CC2CCCC2)c1C
",4.0582400000000005,0.7296098623899999,3.3569981988195705
"COc1ccccc1-n1c(C)cc(/C=C2\C(=O)N(c3ccc(C)c(Cl)c3)C(=O)N=C2O)c1C
",5.57126,0.499122179336,2.695610445229057
"Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[NH+]1CCC(CO)CC1
",3.22952,0.6795888507160001,3.229708295131706
"CSc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
",4.6796,0.796983865962,1.7274690846231504
"CC(=O)N(C[C@H]1OC(c2ccccc2F)=NN1C(C)=O)c1ccc(C)cc1
",3.05362,0.822573032447,3.14942780198815
"O=C(NCCc1cccc(F)c1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
",0.52,0.8376871867810001,3.036201105348922
"COc1cccc(C(=O)Nc2cc(Br)c(=O)n(C)c2)c1O
",2.1143,0.889323176943,2.255574794521237
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](OCCOC)C1
",-1.7261,0.560953070479,4.856483849016116
"CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1nn(CC)cc1Cl
",5.1987,0.502036036118,2.970865428338022
"CCOC(=O)[C@H]1CCCN1C(=O)c1csc(C#CCO)c1
",1.2596,0.682102446054,3.1203925844414897
"Cc1[nH+]c2ccccn2c1CN1CCCN(CC(F)F)CC1
",1.83462,0.866596972044,3.4063475330109325
"Cc1ccc(C(=O)NCC(=O)N2CCC3(CC2)OC[C@@H](C)O3)cc1C
",1.7872400000000002,0.912477952705,3.292191004388985
"O=C(Nc1ccc(F)cc1F)[C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1
",2.2832,0.883826559346,2.58377679115225
"CCn1c2ccccc2c2cc(NC(=O)C(=O)NC[C@H](C)C#N)ccc21
",3.02878,0.702783436581,2.7145780819847047
"CCOCCC(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",2.2693,0.7485028304729999,3.1461289141195525
"CCc1ccccc1OCc1ccccc1N
",3.4102,0.795890924482,1.6876084970681866
"COc1ccc(F)cc1NC(=O)C(=O)NC[C@H]1CC[NH+](CC(C)C)C1
",0.4498,0.664834346509,3.999221802912228
"C#CCN1CCN(S(=O)(=O)CCC2CC2)CC1
",0.3671,0.682060663346,2.544196205408477
"CCOc1ccccc1C(=O)N(C)[C@@H](C)CC
",2.9558,0.777550778507,2.2909974119572394
"CC[C@@H](C)c1ccccc1OCC[NH2+]C(C)C
",2.5507,0.721989306244,3.471974235411307
"Nc1ccc(NC(=O)C(F)(F)F)c(Cl)c1
",2.423,0.738511998362,2.0783094501648627
"COCc1ccccc1NC(=O)NC[C@H](c1ccc(C)cc1)N1CCOCC1
",3.3364199999999995,0.7557530108589999,2.5732883933598
"C=CCC[C@@H](O)C1([NH+]2CCCCC2)CCCC1
",1.6951,0.7057448064899999,4.820947046794451
"COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c1
",4.8120400000000005,0.288066136127,2.325254444901841
"Cc1cccc(N(CCC(N)=O)Cc2nnc(-c3cc(C)oc3C)o2)c1
",3.13686,0.6903263842290001,2.6076878667028587
"COc1cccc([C@H](Cl)[C@H](C)c2ccccn2)c1OC
",4.1824,0.7440746085430001,3.0106520931351453
"CCS(=O)(=O)CCN(C)C(=O)c1cccc(-c2noc(C3CC3)n2)c1
",2.1207,0.750763870744,2.452851905072963
"CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1C
",3.88434,0.749762396628,2.553419331883489
"O=C(NCCc1ccsc1)c1cnn(-c2ccc(F)cc2)c1C1CC[NH2+]CC1
",2.4862,0.668331187164,3.1908884077020634
"CC1=C2C(=N)N(c3ccccc3Cl)[C@@H](SCC(=O)NCc3ccco3)N=C2N=N1
",4.20177,0.6899274264499999,3.760696444711206
"C[C@@H](CCN1CCOCC1)NC(=O)Cc1ccc(F)c(F)c1
",1.7343,0.876401796197,2.5153519864187714
"Cc1ccc2nc(SCC(=O)c3c(C)[nH]c4ccccc34)[nH]c2c1
",4.63604,0.403194205926,2.2411752789064057
"Cc1noc(C)c1[C@@H](C)C(=O)N1C[C@@H](C)OCC1(C)C
",2.42084,0.8345638037340001,3.8449429027971824
"CCCCNC(=O)c1ncccc1C(=O)[O-]
",-0.025,0.7286733694840001,2.4584925312923875
"COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
",4.166,0.643434853833,2.997212928367908
"CCCn1cc[nH+]c1C[C@@H](O)Cc1csc(C)n1
",1.62322,0.8710352794700001,4.22110673220539
"Cc1c(Cl)cccc1NC(=O)C(=O)NCc1ncn(C)n1
",1.0318200000000002,0.840435738413,2.463583142978587
"COc1ccc(OC(F)F)c(C[NH+](C)[C@@H]2CCCC[C@@H]2S(C)(=O)=O)c1
",1.6671,0.790700156146,4.284342219644318
"COC(=O)NCCC(=O)Nc1cc(-c2ccncc2)nn1C
",1.1667,0.874420612203,2.251972240561446
"COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCCCCC3)[C@H]4C2=O)c1
",2.3798,0.733990436427,4.693712483001198
"CN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccc2ccccc2c1
",3.2698,0.687180604498,2.632820712890865
"CC(C)Oc1cccnc1C(=O)N[C@@H](C)c1nnc2ccccn12
",2.4025,0.77902287677,2.8533281826016843
"C[NH+]1CCC(=C2c3cc(Cl)ccc3CCc3cccnc32)CC1
",2.944,0.780753076751,3.484451368840654
"C[C@@H]1c2c(F)cccc2C(=O)[C@@H]1C
",2.7616,0.593303658139,3.210370718082204
"N#Cc1cccc(/C=C2\S/C(=N/C3CCCC3)NC2=O)c1
",3.06078,0.843205943671,3.0112945662077033
"CC[NH+]1CCN(CC(=O)N[C@@H](c2cccs2)C(C)C)CC1
",0.7818,0.828154660295,3.9565571215992463
"[NH3+]Cc1cccc(OCCN2CC[NH+]3CCCC[C@@H]3C2)c1
",-0.4397,0.801938200158,4.701156424733836
"CC(C)N1C(=O)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O
",3.7146,0.7722645681829999,2.594023605325715
"O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)c1cnn[nH]1
",1.0158,0.869468509631,2.5703147820119963
"C[C@H]1CN(C(=O)COC[C@H]2CCOC2)c2cc(F)ccc2C(=O)N1
",1.3437,0.910942054218,3.490049790162945
"COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1
",1.0735,0.815416940158,3.4498555006625966
"CCN(CC)C(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1
",3.8514,0.789079904228,2.1481629991679743
"CCOC(=O)C[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2
",2.3505,0.476784596242,4.232549197886444
"O=C(Nc1nccs1)C1CCN(C(=O)COc2ccc(F)cc2)CC1
",2.5383,0.8846105096279999,2.0277993130997185
"COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(C)C)CC2)cc1
",0.7737,0.78091172332,1.886032507079653
"CCCC(=O)N1CCC[C@@H](C(=O)N2CC=C(c3cc(C)cc(C)c3)CC2)C1
",3.95784,0.779405798201,2.8646855104901743
"CCOc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(C)n3)CC2)cc1
",2.26534,0.91403496719,2.800247368881541
"Cn1ccc2c(NC(=O)N3CCN(C(=O)C(C)(C)C)CC3)cccc21
",2.9005,0.8590522017000001,2.2717863532335003
"CCCCCn1c(=O)c(C(=O)Nc2cc(C)cc(C)n2)c(O)c2ccccc21
",4.16144,0.605531458454,2.3003016275028987
"Cc1ccccc1CN1CC[NH+](CC(=O)Nc2cccc3nonc23)CC1
",0.8704200000000001,0.7117228977760001,3.3152465071155284
"COc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(C)c(C)c2)n1
",3.82794,0.626468511563,2.196388533122704
"O=C1NC[C@H](COc2c(F)cc(C(=O)[O-])cc2F)O1
",-0.1845,0.8474901949629999,3.6044653280533434
"C=CCN1C(=O)CS/C1=N/N=C(/C)c1ccc(-c2ccccc2)cc1
",4.195,0.443173871295,2.521866620792027
"N#Cc1ccc(CNc2ccccc2[NH+]2CCC(O)CC2)cc1
",1.84148,0.8129702282860001,3.3529666386454746
"[NH3+][C@H](c1cccc(Cl)c1)[C@@H]1CCOC2(CCOCC2)C1
",2.5988,0.909188882146,4.364352539954466
"CNC(=O)c1cccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)c1C
",1.86062,0.8976205418080001,3.9514651110483068
"Cn1/c(=N/C(=O)c2ccc3c(c2)C(=O)NC3=O)[nH]c2cc(Cl)ccc21
",1.7845,0.656540597972,2.886358269143676
"O=C(NC1CC1)c1cccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)c1
",3.103,0.8396614092470001,2.5741473759526468
"O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)c1ccc(Br)o1
",3.4634,0.8234897873260001,2.126929242677185
"CO[C@H]1CCC[C@@H]1n1c(CCCl)nc2c(C)nn(C)c21
",2.59952,0.812550798074,3.7452449502780034
"C[C@H](C(=O)Nc1nc2ccc(F)cn2n1)c1ccc(Cl)s1
",3.3255,0.7891625190100001,3.2288103158626114
"CC(=O)c1cccc(O[C@@H](C)C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
",3.67692,0.28841062539,2.648856109680457
"Cc1nc(NC(=O)[C@H]2CC[NH2+][C@H]2C)ccc1Br
",1.06282,0.8693802229340001,4.284395520454034
"Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CC1(O)CC[NH+](Cc2cccs2)CC1
",3.00022,0.6525632832029999,3.7844372195513785
"CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C#N
",3.60478,0.837439815855,2.3211302268284437
"C[NH+]1CCN(Cc2ccc(OC3CCCC3)cc2)C[C@@H]1CCO
",1.0893,0.835062051012,3.9004915906453754
"CC[NH+]1CCc2[nH]cnc2C12CCN(C(=O)c1cnn3ccccc13)CC2
",0.6498,0.713262449191,4.6734322010477225
"C[C@@H]1OCC[C@H]1C(=O)N(C)CC(=O)Nc1cccc(Cl)c1
",2.1619,0.929996579698,3.035857400176635
"CC[NH+](Cc1cccc(Cl)c1)Cc1csc(CS(C)(=O)=O)n1
",1.9461,0.826277558629,3.929839038446594
"Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)C3CCOCC3)C2)n1
",3.70992,0.7851355925769999,2.9919894148315525
"CC(C)C[C@@H](CNC(=O)Nc1ccc(C(N)=O)cc1F)N1CCOCC1
",1.793,0.690269080977,2.7675517911522505
"COc1ccc(OC[C@@H](O)C[NH+]2CCC[C@H]2c2cc(C)no2)cc1
",1.15132,0.805588158353,4.313150651514354
"O=C([O-])COc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
",-0.7274,0.743183126095,2.88330184128634
"Cc1ccc(S(=O)(=O)[N-]c2cc(-c3nnc4n3CCCCC4)c(F)cc2F)cc1Cl
",5.3056199999999984,0.5196945529479999,3.2866828239469834
"CC1CC[NH+]([C@@H](C)CNC(=O)N2CCN(CCOC(C)C)CC2)CC1
",0.4419,0.7114934867460001,3.929296065337758
"C[S@@](=O)c1ccc(CNC(=O)c2csc(S(N)(=O)=O)c2)cc1
",1.0629,0.844570185403,2.9033448896445773
"COc1ccc(C2=NO[C@@H](c3ccc(C)cc3)C2)cc1
",3.86932,0.8177091462809999,2.4140445957537673
"Cc1cc(C)cc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)c1
",1.10474,0.879635257008,2.618062649457864
"O=C(CNC(=O)c1cccc(F)c1)NN1Cc2ccccc2C1
",1.6025,0.909133518881,2.184395717029778
"COc1cccc(/C=N\NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1OC
",2.68432,0.491241457159,2.1060418716281473
"CC[C@H](CSC)N(C)C(=O)c1cnn(Cc2ccccc2Cl)c1
",3.7984,0.7380510669850001,3.0186767381239616
"Cn1cnc([N+](=O)[O-])c1Sc1nnnn1C
",0.003,0.565596554166,3.012178195628051
"Cn1cnc([N+](=O)[O-])c1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
",2.3358,0.6664254025890001,2.392948598814005
"COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
",3.54482,0.5154415110320001,2.081954622229887
"COc1cc(/C=C(/C)C[NH2+]C2CC2)ccc1OC(C)C
",2.6115,0.828154271074,3.2011121590278018
"C[C@H](CCCO)NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1Cl
",0.7962,0.764648635321,3.3143341039389416
"CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC2CCCCC2)C(=O)C[C@@H](C)S3)CC1
",3.7734,0.654702194877,3.0475054066400595
"CC[C@H]1CCCCN1C(=O)c1cccc(NC(=O)c2cccs2)c1
",4.4051,0.8566230774950001,2.418419486949512
"COc1ccc(NCCOc2ccc(C#N)cc2)c(C)c1
",3.3662,0.809620112324,1.836992081970632
"COCC(=O)Nc1ccc(Br)nc1C
",1.73742,0.847341581707,2.2460356464208817
"CC(C)(C)OC(=O)Nc1cccc(CC(=O)N[C@@H]2CCCc3occc32)c1
",4.3629,0.802390409533,2.8454484659557604
"Nc1ccc2c(N[C@H]3CCO[C@H]3c3ccc(Cl)cc3)ncnc2n1
",3.2025,0.749065097692,3.3522741017337268
"Cc1cc(COc2ccccc2)oc1C(=O)N1CCOC[C@H](O)C1
",2.00032,0.932382148724,2.7878067779194105
"CCOCCC(=O)N[C@H](C(=O)N1CCOCC1)C(C)C
",0.4126,0.703280664462,2.567500824352754
"C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C1
",3.3325,0.507215135301,3.1210620990478013
"Cc1ccoc1[C@@H](C)[NH2+][C@H](CO)c1cnn(C)c1
",0.67952,0.834216329339,4.52071100944991
"CC(C)[C@H](C(N)=O)n1cnc2sc3c(c2c1=O)CCC3
",1.6291,0.941217783425,3.0830132719052026
"Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(-c3nnc(C)o3)s2)c1
",4.11746,0.6807927442739999,3.4375440998969116
"C[NH+]1CCCC[C@H]1CCSc1nnc(C2CC2)n1-c1ccccc1
",2.6941,0.815712192312,4.022431903931528
"CC(C)[C@H](NC(N)=O)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
",0.8029999999999999,0.854416564683,2.469493447367494
"CC(C)CCOc1ccc(S(=O)(=O)[N-]c2cccnc2Cl)cc1
",4.5539999999999985,0.654125809345,3.0191414556661407
"COc1ccc(-c2noc([C@@H]3CCCN(C(=O)Nc4ccc(C)cc4)C3)n2)cc1
",4.46512,0.6780207383910001,2.518746014418605
"CN(CCOCC1CC1)C(=O)N1[C@H]2CC[C@@H]1C[C@H]2C(=O)[O-]
",0.0676,0.667801708891,4.704607308593603
"CC(C)(CNC(=O)Cc1ccc2c(c1)CCCC2)c1ccncc1
",3.5969,0.890843756777,2.2777752789064056
"Cc1cc(C(=O)N2CCCC(C)(C)c3ccccc32)on1
",3.70122,0.7795069724729999,2.403505158893708
"CN(Cc1ncc[nH]1)C(=O)c1cccc2nccnc12
",1.6251,0.7889214592370001,2.433671763561198
"O=C(Cn1cnc2ccccc21)N1CC[C@H](c2ccccc2)C1
",3.0524,0.7371293672229999,2.422511622173735
"COc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)cc1OC
",1.8875,0.905411722809,3.8390276534211893
"C[C@@H]1CCCN(C(=O)C2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)C1
",4.48479,0.6524878940519999,2.9885706635859943
"CCc1noc(CC)c1CC(=O)Oc1ccc(C(F)(F)F)cc1
",3.9663,0.594628534837,2.5390672455013075
"O=c1[nH]c(CCCCCl)nc2ccc(Cl)cc12
",3.138,0.676269040977,2.2540963895328634
"COCCN(Cc1ccccc1)C(=O)Nc1cnn(-c2ncccn2)c1
",2.3428,0.706141184393,2.3354033761033364
"CN(C)C(=O)[C@@H]1CC[C@@H](C/[NH+]=C(\N)NC2CCCCC2)O1
",-1.0602,0.47991437335,4.195118943133972
"CC(C)(C)C[NH+]1CC[C@H](CNC(=O)CN2CCCCC2=O)C1
",0.066,0.775503394,4.2885966707834635
"C[C@H]1CCC(F)(F)[C@@H]1C(=O)[O-]
",0.4177,0.5735876889779999,4.488780864810169
"COc1cccc(CCC(=O)N2CCC[C@H]2c2ccc[nH]2)c1
",3.3196,0.903643845326,2.6721071973368846
"C[NH2+][C@]1(C(N)=O)CC[C@H](Sc2cc(C)nn2C)C1
",-0.20958,0.820060834516,4.80213182577644
"COc1ccc(CN2C(=O)N(C)C3(CC[NH+]([C@H](C)Cc4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
",3.1567,0.624649681283,4.188479919140336
"COc1ccc([N+](=O)[O-])cc1O[C@@H](C)c1nc(-c2ccccc2C)no1
",4.10182,0.466204449422,2.6784775551143163
"[N-]=[N+]=NCCCc1ccccc1
",2.9295,0.279467955905,2.0858167262430034
"COC[C@H](C)N(C)C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
",2.2262,0.928830910516,3.248334588505548
"CC(C)c1nc(CNc2ccc(F)cc2Cl)no1
",3.5976,0.8982658086700002,2.3050615798380694
"CCN(C(=O)COc1ccccc1F)c1cccnc1
",2.6526,0.838397152977,2.015449398630304
"O=C1N(CCOc2ccccc2Cl)c2ccc(Br)cc2C12OCCO2
",3.7277,0.728963788955,2.8949446917113857
"Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",2.4382200000000003,0.7140569815109999,3.1589032055478405
"Cc1ccccc1-c1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
",5.23372,0.495959853341,2.0374558509200082
"C[C@H](CCO)Sc1nc2ccccc2cc1C[NH3+]
",1.8397,0.8146272985969999,3.4421031122958894
"CCn1cc(S(=O)(=O)N(C)[C@H](C)CS(C)(=O)=O)cn1
",-0.0434,0.756943783387,3.1647758762963085
"CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCc1ccc(C)cc1
",4.803719999999998,0.49250662946,2.15851745981373
"CC[C@@H](CSC)N(C)C(=O)N[C@H](c1nc(C)cs1)C1CC1
",3.68562,0.807855279733,3.7616479488294337
"C[C@H](NC(=O)N1CCC2(CC1)OCCO2)c1ccc(OC(F)(F)F)cc1
",3.1947,0.869780805541,3.3424099200273507
"CCC(CC)n1nccc1C(=O)N1CC[C@@H](C(=O)OC)c2ccccc21
",3.5513,0.7512027452910001,3.162493571974168
"CCN(C(=O)[C@H](C)OC)[C@H](c1ccc(Cl)cc1)c1ccccn1
",3.7078,0.786882414839,3.144205981431828
"CCCc1ccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)cc1
",3.4538,0.60538587608,2.423223537865232
"O=C(NCC(=O)N1CCN(c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1
",-0.0394,0.763611707317,2.6999909760772187
"O=C(NCCC1CCCCC1)C(=O)Nc1ccc2ncccc2c1
",3.2599,0.833792448617,2.061486430363644
"Cc1noc([C@H]2CCC[NH+](CC(C)(C)CN(C)Cc3ccccc3)C2)n1
",2.29852,0.827326358187,4.185352474169056
"COc1ccccc1[C@H](Nc1nccnc1C#N)c1ccccn1
",2.95338,0.771345962393,2.8762138968874003
"O=C(c1coc(C[NH+]2CCN(Cc3ccccc3)CC2)n1)N1CCCCCC1
",1.5915,0.859640143319,3.1824794631056657
"CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccnn1C1CCCCC1)C2=O
",2.8275,0.771327248665,3.0348342694281762
"CN(CC#N)C[C@@H](O)COc1ccc2ccccc2c1
",2.03488,0.8199331958789999,2.6648755464727376
"Cc1nc(C)c(C[S@@](=O)[C@H](C)c2ccccc2F)s1
",3.90894,0.8278259434280001,3.5901810358582504
"O=C(c1ccccc1I)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.1528,0.605166068581,2.2009044457810627
"COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(N)=O)cc1
",0.3516,0.691715670394,2.6389681186184664
"O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2ccc3c(c2)COC3)s1
",4.6746,0.588695941493,2.2988021059470767
"O=C(C[NH+]1CCc2sccc2C1)Nc1ccc(-n2cncn2)c(F)c1
",1.0476,0.742749959087,3.9399991964532193
"Cc1cc(CN2CCN(C(=O)N[C@H]3CC[NH+]4CCCC[C@H]34)CC2)on1
",0.01992,0.8312261658679999,4.483375186234538
"CCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(Cl)cc2C)cc1
",3.86302,0.76994086361,2.322029223483961
"O=C(N[C@@H](N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1cc2ccccc2oc1=O
",2.6198,0.420538317743,3.879040130305997
"CC(C)c1[nH+]n(C)c(N(C)C)c1CNC[C@@H](O)c1ccccc1F
",1.9909,0.817813082525,3.8180184784596736
"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H]1CC=CCC1
",2.29022,0.525111591281,2.8949120131639425
"Cc1ccccc1N1CCCN(Cc2nc(-c3ccc(F)cc3)oc2C)CC1
",4.80984,0.622638646484,2.0855237839789016
"CN1C(=O)C[C@H](NC(=O)NCC[NH+](C)C2CC2)[C@H]1c1ccc(Cl)cc1
",0.5881,0.703503902007,4.379528949921714
"Cc1ccc(OC[C@@H](O)Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
",1.92662,0.584174454978,2.936387890238372
"O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1csc2c1CCCC2
",2.28,0.732841540425,3.5232750002995594
"CCc1nn(Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c(=O)c(C#N)c1CC
",3.86992,0.485947634948,2.8170936352222125
"Cc1cccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)c1
",4.12372,0.6737276578020001,2.526738098844559
"Cc1nn(CC(=O)N(C)CCc2ccccn2)c(=O)c2cc3sccc3n12
",2.11522,0.532868189698,2.7143225652346263
"O=C(N[C@@H](CO)c1ccco1)c1ccc(F)c(C(F)(F)F)c1
",2.9009,0.845399563737,2.7674910434907325
"O=C(COc1ccc2cc(Br)ccc2c1)NCc1ccc(F)cc1
",4.4366,0.671979449444,1.78619066352179
"CCc1noc([C@H]2CCCN(C(=O)c3snnc3C)C2)n1
",1.81172,0.8654286170819999,3.083048999043837
"CCOCCn1nnc(-c2cccc(C(F)(F)F)c2)n1
",2.3954,0.792242814375,2.2933721140727563
"CC(=O)NCCc1ccc([C@H](C)[NH2+]C2C[C@H](C)O[C@H](C)C2)cc1
",1.9456,0.8466304785500001,4.1740963174390915
"Cc1nnc2sc(-c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)nn12
",3.98282,0.389785591394,2.638280315302236
"COCCCCC(=O)Nc1cccc(N(C)C(C)=O)c1
",2.4245,0.7792015012540001,1.9610380331536736
"COCc1cc(C(=O)N(c2ccc(C#N)cc2)C2CC2)ccc1F
",3.65298,0.8209502422820001,2.2821069716134392
"CC(=O)N1CCNC[C@@H]1c1cccc(C(N)=O)c1
",0.2783,0.806425677017,2.720958496911273
"C[C@@H]([NH3+])[C@H](N(C)C1CCC(C)(C)CC1)C(F)(F)F
",2.4483,0.836016823116,4.229140507777668
"Cc1ccc(N2CCCN(c3ccc4nnc(C)n4n3)CC2)nn1
",1.24784,0.710224508704,2.505443573220788
"CC[C@@H]1CC(=O)N(Cc2ccc(C#CCO)cc2F)C1
",1.928,0.861312477738,3.02094991026684
"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N[C@@H]1CCCNC1=O
",2.3689,0.797088863819,3.0161351689325913
"CCc1ccc(Nc2nc(N)nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)n2)cc1
",1.6735,0.539725599144,3.1719437036023974
"CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)[C@@H]1CCCO1
",2.6863,0.540169339358,3.240512082601924
"NC(=O)CCNC(=O)NCCc1cccs1
",0.4652,0.689889079707,2.051403859963715
"COCCOC1CCN(C(=O)N[C@H]2CCC[C@@H](C3CC3)C2)CC1
",2.7922,0.759771487323,3.1091761955926667
"COC(=O)[C@H](CCl)NC(=O)OCc1ccccc1
",1.6932,0.659055169204,2.3863606507574264
"CN(C)C(=O)CNC(=O)c1cc2occc2n1C
",0.5893,0.881639617419,2.4697036520515687
"CS(=O)(=O)CCNC(=O)[C@H]1CCC[NH+]1Cc1ccccc1
",-0.6053,0.767614873268,4.13144306308182
"Cc1cccc([C@H]2CCCCCN2C(=O)c2cnc([C@@H]3CCCO3)s2)c1
",5.06052,0.7273878177359999,3.2311113482253
"Cc1ccn2/c(=N/C(=O)[C@H](C)OCc3ccccc3)[nH]nc2c1
",2.00342,0.805008130791,3.3301771096274577
"O=C(CNC(=O)c1cccc(Br)n1)Nc1ccc(F)cc1
",2.3517,0.831062023487,1.9140248459862759
"O=C(C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1N1CCCC1=O
",2.742,0.5567054087,3.0630263854181545
"CC1(C)C(CNC(=O)c2ccnc(NN)c2)C1(C)C
",1.7792,0.574679035504,2.6485301742937484
"Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)oc2c1
",4.08274,0.616869638751,2.7892655047586827
"O=C(Nc1ccncc1)N[C@H](CCO)C1CCCCC1
",2.5344,0.772645366816,2.7426926063638453
"C[C@@H](CC#N)N(C)C(=O)c1csc(Cc2ccccc2)n1
",3.10808,0.841202777523,2.807194931247226
"C[C@H](C[NH+]1CCCCC1)[NH2+][C@@H]1CCc2cc(N)ccc21
",0.2768,0.695240033907,5.246852917310972
"C[C@@H]1C[C@](C[NH3+])(N(C)Cc2ccccc2Br)CS1
",2.387,0.919419406833,4.257282394065293
"NC1=[NH+]CC2(CCS(=O)(=O)CC2)N1CC1CC1
",-1.9453,0.6412288794709999,4.627164742776283
"Cc1ccc(F)c(N2CCC[C@@H](NC(=O)CCOC3CCOCC3)C2)c1
",2.80482,0.837974709112,2.82131779115225
"Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
",2.91814,0.619262575766,2.4650742828910333
"C[C@@H](NC(=O)CSc1ccc(N)cc1Cl)c1ccccc1
",3.8917,0.627601771939,2.364932349760915
"CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@H](c2ccc(C(=O)[O-])cc2)S1
",3.56942,0.679554031622,3.379691380935519
"Cc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NN[C@@H](C(N)=O)c1ccc(F)cc1
",2.71064,0.6274182918460001,3.130703968899808
"CC(C)c1nc(N2CCCc3ccccc32)sc1C=O
",4.1633,0.763367810677,2.6592615443792926
"O=C1NC(=S)N/C1=C/c1ccccc1N1CCOCC1
",0.8684,0.634539101794,2.4883115513596077
"C[C@@H](NC(=O)N1CCC[NH+](C2CCOCC2)CC1)c1ccc(Cl)s1
",1.9417,0.856218177148,4.401543838953028
"CCc1sc(C(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C
",2.6057200000000003,0.575211229249,2.3352187676750717
"CCN(C(=O)Nc1cccc(NC(=O)C2CC2)c1)[C@H](C)c1ccc(F)cc1
",4.7892,0.7351794845980001,2.4821207250650734
"Cc1nc(C)n(C[C@H]2CCCC[NH+]2Cc2cc(=O)n(C)c(=O)n2C)n1
",-1.07006,0.803572480537,4.589559595554368
"COc1cccc(C(=O)Nc2cc(C)cc(C)n2)c1
",2.95934,0.909413799026,1.7693548941776367
"CCN(C(=O)CNc1c(F)cccc1F)[C@@H]1CCS(=O)(=O)C1
",1.4123,0.8945602559370001,2.901584120413806
"Nc1nc(N(CCO)Cc2cccnc2)cc(-n2cccn2)n1
",0.6384,0.700244175052,2.6836104962803784
"C[C@@H](O)[C@@H](C)Oc1cccc2c1CCC[C@@H]2O
",2.2044,0.847981502905,3.3567627400458857
"C[NH2+][C@H](C)[C@@H](c1nc(-c2cscc2C)no1)C(C)C
",2.42782,0.914790449262,4.42029257431979
"CCCC(=O)N1CCCC[C@@H]1C(=O)Nc1nc2c(C)cc(C)cc2s1
",4.03284,0.863929207325,2.687179362041056
"C[C@H](CC#N)[NH+](C)Cc1ccc(CO)o1
",0.08878,0.741648840412,4.7194169574213864
"O=C(CSc1nncn1-c1ccccc1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
",5.1694,0.284071795179,2.382903852693916
"CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCCC3)c2)CC1
",2.7888,0.709524089327,2.2932258971309825
"COc1ccc(F)c(Nc2ccc(C(=O)[O-])cc2)c1
",1.9414,0.917383113626,2.1837990160934595
"CC(C)(C)c1ccc(C(=O)NCC(=O)NCc2ccc(Cl)nc2)cc1
",3.0787,0.7960136296170001,1.9782258181164425
"CCC[C@@H]1C[C@H]1NC(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1
",1.9557,0.7098280944650001,4.778027575948551
"Cc1ccc(SCc2cn3c(C)cc(C)nc3n2)cc1
",3.94686,0.658639682726,2.359115795391437
"CCc1ccc(C[C@@]2([NH3+])CC[C@@H](C)[C@H](C)C2)nc1
",2.6233,0.873379714594,4.174826798599863
"CCOC(=O)[C@@H]1CCC[NH+]([C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)C1
",0.48492,0.649832538746,4.1901674879054704
"CC[NH2+]Cc1nc(C)ccc1OCc1cccc(F)c1
",2.19142,0.880051230619,2.9455659978205877
"O=C(CCl)N1CCCC1=O
",0.3742,0.533111153524,2.400653982060128
"Clc1cccc2[nH]c(C[C@@H]3C[NH2+]CCO3)nc12
",0.721,0.8419786085950001,4.110371191221452
"CCC[NH2+][C@H](Cc1csc(C)n1)[C@@H]1CSCCS1
",2.18462,0.876080945425,4.872703139627423
"CC(=O)N[C@@H](CC(=O)NC[C@@H](O)c1ccc(F)cc1)c1ccccc1
",2.2428,0.722465389635,2.669689456997274
"Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCCC1
",3.3141199999999995,0.706163084821,2.0257960112947053
"O=C1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](c2cccnc2)N1
",1.56,0.893823086801,3.143114385493436
"O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN1C(=O)c1ccoc1
",2.7086,0.780827421153,2.7627499692899007
"CCc1ccc(O)c(C(=O)N2CCO[C@H]3CCCC[C@H]32)c1
",2.7382,0.905791550057,2.9967684346593932
"CN(C[C@H]1CCC[NH+]1C)C1(C[NH3+])CCC1
",-1.2401,0.6351555345709999,5.787006075620259
"CC1CC[NH+](C[C@H](O)COC[C@@H](C)c2ccccc2)CC1
",1.4824,0.805947180648,4.254945357736318
"Cc1cc(NC(=O)CCS(=O)(=O)c2ccccc2)n(-c2nc(C)c(C)c([O-])n2)n1
",1.46366,0.652542483914,2.8183839599827643
"O=C(c1cccs1)N1C[C@H](c2ccc(F)cc2)[C@H]2C[NH+](Cc3ccccn3)CC[C@H]21
",2.9954,0.694819176608,4.388110472308343
"CCOC(=O)c1n[nH]c2cnccc12
",1.1346,0.731662033898,2.258505201076755
"Cc1cc(C(=O)N2CCN(CCNC(=O)c3cccc(Br)c3)CC2)no1
",1.93332,0.8032574720300001,2.1296070362412074
"CN(CC[C@H]1CCCC[NH+]1C)Cc1cc(=O)c([O-])co1
",-0.3975,0.826959269643,5.09700291731097
"CSc1cccc(N[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1
",3.6188,0.7906899719570001,2.549305774574929
"COc1ncnc(N)c1CN1CCN(C(=O)C2CCCCC2)CC1
",1.2919,0.903894770152,2.346763238772628
"Cc1ccc(OC[C@@H](O)C[NH2+]C[C@@]2(C)CCCO2)cc1
",0.8672200000000001,0.7910586615620001,3.97296303876846
"CCc1[nH+]ccn1CCC(=O)N1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",0.9264,0.8362275931119999,5.9228082193027145
"CC[C@H](C)CN(CC)c1ccc(CC[NH3+])cc1
",2.3434,0.7733056620290001,3.249295675673173
"C[C@H](O/N=C(/N)COc1ccccc1)C(=O)N(C)C1CCCCC1
",2.5338,0.471651300914,2.909447865859605
"CS(=O)(=O)Nc1ccccc1CNC(=O)NCCC1=CCCCC1
",2.7478,0.656678286718,2.3126330302343625
"C#CCN1CCN(CC#C)[C@H](C(=O)N(C)C)C1
",-0.6728,0.631058822183,3.5209933985793134
"CCCc1nnc2sc(NC(=O)C(C)C)nn12
",1.7328,0.9072380929,2.5005277929698533
"C[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",4.82989,0.246349641193,2.8272904972388258
"Cc1ccccc1OCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.63082,0.60670950139,1.926236973871145
"C[C@H]1C[C@@H]1C(=O)NNC(=O)COc1c(I)cc(Cl)c2cccnc12
",2.675,0.542012866567,3.2224881077277328
"C=CC[NH2+][C@H](C)[C@H]1CCC[NH+](CCC)C1
",-0.1708,0.588995268548,6.31536453536791
"Cc1cccc(-c2nnc(COC(=O)C3CCC3)o2)c1
",2.88832,0.7941499987809999,2.064588669885365
"Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)c1
",4.92174,0.5840325945889999,2.1081338098008584
"COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C)cc1
",3.5171,0.570876684357,2.7503724173727644
"COc1cc(C(=O)N2[C@@H](C)CCC[C@H]2C)ccc1[N+](=O)[O-]
",3.0065,0.627165435522,2.8578463293962364
"Cc1ccc(O[S@@](=O)N(C)c2nc3ccccc3nc2Cl)cc1
",3.68552,0.702197795432,3.034555979987867
"Cc1ncc(O)c(CO)c1O
",0.29352,0.557464524763,2.760853917199088
"CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1O
",4.8828,0.506615600884,3.3637724041586696
"CN(C[C@@H](O)CN1CCOCC1)C(=O)c1c[nH]c2nccc(Cl)c12
",0.9814,0.8500270547419999,3.1466141554523634
"COc1ccccc1N1CC[C@H](CNC(=O)c2ncccc2OC(C)C)C1
",3.1337,0.8014782901719999,2.6592959658243127
"COc1ccc(-n2ncc([C@H]3CC(=O)Nc4n[nH]c(C(=O)[O-])c43)c2C)cc1
",0.75002,0.7137087531990001,3.628475793890985
"Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2nc3ccc(F)cc3s2)o1
",4.5754199999999985,0.391982984569,3.295143274853757
"CC(=O)c1ccc(OC[C@@H](O)CN2CCn3c(nn(C)c3=O)C2)cc1
",0.0399,0.7638728359260001,3.0013327686344624
"Cn1nc(CNS(=O)(=O)C2CCCCC2)cc1-c1ccncc1
",2.2342,0.911771403252,2.5831083044423657
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)NC1CCCC1
",3.855,0.869945662289,2.4807941410360708
"Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)n2)o1
",4.35952,0.464088691019,2.8429776341615285
"CCCCO[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc3oc(C)nc3c2)C1(C)C
",3.17472,0.590546449515,3.387534468372939
"C[C@H]1CC([NH+]2CCN(CC(=O)N3CCCC3)CC2)C[C@H](C)C1
",0.634,0.843550839717,4.30895938020519
"Cc1ccc(NC(=O)NNc2ccc(F)cc2)cc1C(=O)N(C)C
",2.9845200000000003,0.747110677844,2.034125111682325
"CCC1(CC)CCN(C(=O)[C@@H]2CC[C@@H](C[NH3+])O2)C1
",0.8146,0.8211557279680001,4.26964147098837
"COc1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
",4.3994,0.626723147403,2.0501949724403783
"Cc1cc([C@H](C)NC(=O)CCCN2C(=O)CNC2=O)c(C)s1
",1.87414,0.789590829672,2.9530387357984225
"CCO[C@@H]1C[C@@H](NC(=O)N2CCC(N(C)C(C)=O)CC2)C12CCC2
",1.9864,0.857711848081,3.965356912912826
"CCC[C@@H](C)C(=O)[C@@H](C#N)c1nnc2n1CCCCC2
",2.61698,0.824559910404,3.532597697530752
"O=C([O-])[C@@H]1CC2(CC[NH2+]CC2)C[NH+]1Cc1cccc2nonc12
",-2.5265,0.686863310495,6.075567566271968
"O=C(c1cnc(-c2ccccc2)[nH]c1=O)N(CCO)CCO
",-0.1363,0.7103481329369999,2.2924677740602064
"O=C(CCCn1cnnn1)N1CCN(c2ccc(Cl)cn2)CC1
",0.8505,0.818251575564,2.3715739865214798
"O=C(CN[C@H](c1ccccn1)C1CCCC1)Nc1ccc(F)c(F)c1F
",3.9585,0.7379381016859999,2.853894098844558
"CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C\c2ccco2)c1C
",3.19112,0.389839780193,2.5950760367100987
"CC(C)CNC(=O)C[C@H](C)Cc1ccc(Cl)cc1
",3.6809,0.814174877597,2.3113847449489513
"C[NH2+][C@@H](Cc1nccs1)[C@@]1(C)CCCO1
",0.8165,0.8400512680869999,4.7692362514569036
"O[C@@H](Cc1nccs1)c1cc(Cl)c2c(c1)OCO2
",2.8013,0.935060463282,3.0592844732426343
"CCCCN(C)C(=O)C(=O)N(C)c1ccccc1
",1.9079,0.76824441596,2.1692195076245664
"CC(=O)N[C@H](C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1)C(C)C
",1.3809,0.689974198398,4.263332170805205
"Cc1nnnn1-c1cc(NC(=O)NNC(=O)c2ccccc2)ccc1F
",1.5763200000000002,0.622901228534,2.1855997597339325
"Cn1c(C(=O)Oc2cccc(C(N)=O)c2)c(Cl)c2ccccc21
",3.1498,0.584413873678,2.208838571050757
"Nc1ccc(SC[C@@H]2CCCO2)nc1
",1.9349,0.778908625559,2.8796939755608406
"Cc1ccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1
",3.0430200000000003,0.855611350149,2.9243461405964886
"COCCc1nc(C)c([C@H](C)[C@@H]2CC[NH+]3CCC[C@H]23)s1
",1.81112,0.902891309809,5.314793291273698
"CCOc1cccc([C@H](C)Nc2ncnc3[nH]cnc23)c1
",2.9247,0.746039623859,2.8637224794978082
"C[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CO)c1ccco1
",2.9614,0.853984548584,2.9360834802917277
"CCO[C@@H](C)c1noc(Cn2c(C3CC3)nc3ccccc32)n1
",3.4425,0.682624182331,2.9568931935435407
"Cc1ccc([C@@H](C#N)Nc2cc(C)cc(F)c2)cc1
",4.11932,0.860007702824,2.6194144237326995
"C[C@H]1CCC[C@H](C)N1C(=O)CN1C(=O)CNC1=O
",0.3277,0.7373036144149999,3.232175781820395
"C[C@@H](NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccncc1
",3.0773,0.749938878402,2.519349061722563
"O=C(N[C@@H]1CCc2c(O)cccc21)NC1(c2ccccc2)CCC1
",3.7581,0.78199200147,2.841905105678608
"CC(C)[C@](C)(O)CNC(=O)[C@@]1(C)CCCc2ccccc21
",2.8038,0.889516759572,3.57052244275656
"C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)\c1cccnc1
",3.0564,0.509523376748,2.3446780985901583
"C[C@@H]1C[C@H]1c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
",4.3434800000000005,0.698579393075,3.301614325260136
"Cc1ccc([C@@H](C)[NH3+])c(O[C@H]2CCO[C@@]3(CCSC3)C2)c1
",2.73142,0.929021386951,4.848802833190245
"Cn1cc(NC(=O)N2CCCC[C@H]2CCCc2ccccc2)cn1
",3.8294,0.8793762813,2.5963495012830027
"CC(=O)Cc1ccc(Br)c(F)c1
",2.7197,0.760547886909,1.9800564652539911
"CCNC(=O)N1CC(=O)Nc2ccccc21
",1.1746,0.753788747537,2.1574007830406394
"Cc1ccc(-n2cc(CN3CCN[C@@H](C(=O)N4CCCC4)C3)cn2)cc1C
",1.88534,0.902243126368,2.9153751866035336
"COc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N23)cc1
",0.3554,0.603893906698,4.110735136754744
"COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)C1CCCC1
",3.6238,0.8700355765200001,2.7312554348769456
"Cc1ccccc1-c1nc2nc(CN3CCOCC3)cc([O-])n2n1
",1.00552,0.725282656434,2.7779022545394696
"CC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1
",2.7433,0.8039175896359999,1.8502344125405847
"COc1ccc(C(=O)[O-])cc1NC(=O)c1ccccc1Cl
",1.9644,0.941455633163,2.064546538204052
"CC(C)C[C@H](C(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",5.29988,0.407059292347,3.785424335669028
"C[C@H]1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccccc3)C2)C[C@@H]1O
",1.7681,0.905473685106,2.9965430182269244
"CCC[C@@H]1C[C@@H]1NC(=O)NC1CC[NH+](CCc2ccncc2)CC1
",1.1592,0.7109978083600001,4.359734101733727
"CC[NH2+][C@]1(CO)CC[C@H]([NH+](C)C[C@@H]2CCCOC2)C1
",-1.2054,0.599538221754,5.865038180297465
"N#CC1=C2SCN(c3ccc(Br)cc3)CN2C(=O)C[C@@H]1c1cccs1
",4.73008,0.658178920595,3.2522831532498486
"COC(=O)c1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1N1CCOCC1
",3.978,0.684769093265,2.0504482290444983
"Cc1nnc(NC(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)co2)s1
",3.28442,0.7203236228309999,2.3476778883976603
"O=C([O-])[C@H]1CCCCC[C@@H]1Nc1[nH+]ccc2sccc12
",1.8261,0.8829393221330001,4.5917579570987685
"Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1Cl
",4.05192,0.441013249046,1.9897251116823256
"CCc1ccc(CN(C)C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1
",3.92312,0.855923245593,1.9857738014896624
"CC(C)C[NH+]1CCC(NC(=O)N[C@@H]2CCCC[C@H]2OC2CCCC2)CC1
",2.2593,0.6768119236489999,4.31345768830627
"CN(C(=O)CS(=O)(=O)c1ccccc1)[C@H]1CCCc2ccccc21
",2.9963,0.848612904213,2.615715965407116
"COCc1ccc(C(=O)N2C[C@@H](C)[C@](O)(C3CCC3)C2)s1
",2.5176,0.928235255674,3.5798871083994466
"COC(=O)c1c(NC(=O)c2ccncc2C(=O)[O-])sc2c1CCCCCC2
",2.2045,0.808207781423,2.654289929449357
"COCC(=O)N1CCOc2ccc(F)cc21
",1.1975,0.7679821726639999,2.152213090732948
"O=C(NC[C@H]1CCOC1)c1ccc(S(=O)(=O)N2CCCCC2)o1
",1.2205,0.8794811435690001,2.8317449417952893
"O=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1F
",1.4054,0.88727646175,3.51154543031748
"COC[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(F)c(F)c1
",1.2032,0.889589573151,3.1251297098755195
"Cc1ccc(C(=O)N2CCC(CC(=O)[O-])CC2)cn1
",0.38222,0.805551252942,2.498407143814793
"O=C1CC[C@H](C(=O)N2CCC(Cn3cc[nH+]c3-c3ccccc3)CC2)N1
",1.4864,0.913559839878,3.6657360016785674
"Cc1cnc(CS(=O)(=O)CCCc2ccccc2)o1
",2.53062,0.813608290271,2.3427002255757987
"CC(C)Cc1ccc(C/C([O-])=N/S(=O)(=O)c2cccs2)cc1
",2.6368,0.599296621718,2.7429959927479177
"Cc1nc2ccccc2[nH]c(=O)/c1=N/[NH2+]c1ccc(Cl)cc1
",1.59572,0.432000317868,3.2259079725713717
"C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCO[C@H](C(N)=O)C1
",0.07138,0.8403478447600001,2.9905310970129726
"Cc1ccc(-n2nnc(-c3nc(-c4ccc(Cl)cc4)no3)c2N)c(C)c1
",3.83674,0.572953328284,2.3429874936216653
"CS(=O)(=O)c1ccc(NC(=O)OCCO)cc1
",0.6309,0.842140744437,1.8455552106030984
"Cc1ccc(-n2nnnc2SCC(=O)N(C)CC2CCCCC2)cc1
",3.1015200000000003,0.7323538190119999,2.2271685438689524
"Cc1ccccc1NC(=O)C(=O)N[C@@H](C)c1cccc2ccccc12
",3.96412,0.688669136006,2.2654888683094363
"CC(C)N(C/C(N)=N/O)C(=O)Cc1c(F)cccc1F
",1.4907,0.37580128005,2.497157595101161
"CC(=O)Nc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(Cl)c1
",3.69824,0.71589126074,2.109376073220787
"Clc1ncc(CSc2ncnc3nc[nH]c23)s1
",2.7551,0.588016559118,2.9990816587636338
"CCOC[C@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(C(C)C)cc2)C1
",3.7985,0.7747098302590001,3.1567099384811907
"COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)c(Cl)cc1OCC(N)=O
",3.84,0.647202728534,2.8879698686131903
"O=C1C[C@H]([NH2+][C@@H]2CCCc3nc(-c4ccccc4F)sc32)CN1C1CC1
",2.6533,0.893790505563,4.166594303690887
"Cc1c([C@@H](C)NC(=O)[C@@H](C)c2ccsc2)cnn1-c1ccc(F)cc1
",4.36222,0.706225070761,3.1248283580961744
"CCOc1ccccc1Nc1ncnc(OC2CCCCC2)c1N
",3.9126,0.8085386192049999,2.259737639154853
"CCC[C@@]1(C)NC(=O)N(CC(=O)N(C)CC2CC2)C1=O
",0.9654,0.748073790275,2.935753844540116
"CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1
",2.7862400000000003,0.693978318081,2.2656988849149435
"CONC(=O)c1cc(-c2ccccc2Cl)[nH]n1
",2.0213,0.82448888462,2.345827158763633
"CC[C@H](CSC)N(C)C(=O)Nc1ccc(Cl)cc1Br
",4.7078,0.7831041442710001,3.007678711276455
"CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@H]1c1ccccc1Cl
",2.62922,0.839872049175,3.2412017381239604
"CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccccc4CC)C3)c(C)s2)no1
",4.27072,0.510706793165,3.0152617341834835
"Cc1noc(CCCC(=O)NC[C@H](O)c2ccc(F)cc2)n1
",1.68962,0.8189342475470001,2.6218266762450733
"CN(C)c1cccc(CNC(=O)CCc2nc(-c3ccco3)no2)c1
",2.6446,0.7091680830670001,2.2654704669458727
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)c2csc(-c3ccco3)n2)C1
",3.4545,0.762437677916,3.1094415598432548
"Cc1cccc(CNC(=O)Nc2nc3c(s2)COCC3)c1
",2.84592,0.909631386214,2.3761329016427624
"COC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2C#N)C1
",0.83178,0.792905396259,2.5965333356175084
"CC(C)CC(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1
",4.2491,0.7075799112540001,2.8616603001328915
"CCCCN(C)c1ncnc(Nc2ccc(Cl)cc2C)c1N
",4.00052,0.8122646707100001,2.3208244921173997
"CC(C)([NH3+])CCC(=O)N1CCO[C@H](C#N)C1
",-0.46192,0.733895071911,4.054914515856241
"C[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2NC1=O
",2.5179,0.753672917174,2.9230312301729238
"CC(C)[C@H]1CSC(NCC2CCOCC2)=[NH+]1
",0.2106,0.762193217138,4.360445860648961
"C[C@H]1Cc2ccccc2N1CCCOc1cccc(N)c1
",3.4889,0.658726151627,2.471140890594908
"O=C(c1cn(Cc2ccccc2Cl)nn1)N1CCC[C@@H](O)C1
",1.5767,0.94009513438,2.6580220325017194
"CCN(CC(C)(C)O)C(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1
",3.9655,0.794728631865,3.4934663800741963
"O=C(C[S@@](=O)Cc1ccc(Cl)s1)Nc1cc(F)ccc1F
",3.5671,0.87486745552,2.964263402226861
"CCOc1ccc(N/N=C2/C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)cc1
",4.3076,0.405269496204,2.5897345234610256
"O[C@@H](COc1ccccc1)[C@H]1CCOC2(CCCC2)C1
",3.1657,0.904792963475,3.638543993445453
"COc1cc(C(=O)C2CCCCCC2)ccc1Cl
",4.5017,0.568712135036,1.7911819418290182
"O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N[C@H]1CCOc2ccccc21
",3.3076,0.449414595953,3.0849081932843734
"C[NH+](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1
",0.7205,0.573605483613,3.7025945265855
"COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2[C@@H](C)N=N3)cc1
",2.56878,0.8996266134890001,3.8267079913738655
"O=C(Nc1cc(C(F)(F)F)ccc1O)c1ccc2[nH]cnc2c1
",3.5396,0.616921703522,2.243185686435373
"CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@]2([O-])c2ccccc2)cc1
",2.1425,0.579598312256,3.255686494801477
"CCCN1C(=O)c2c(C(=O)Nc3cccc(Cl)c3)ncn2C[C@]1(C)C(=O)NC1CCCC1
",3.4721,0.6785672369079999,3.146818659469142
"CCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)N[C@@H](C)CC)nc21
",3.7848,0.620717616232,3.1348251993705483
"CC[C@@H](C)Cn1c([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
",4.3316,0.622435915809,3.155904241242956
"CC[C@H](COC)NC(=O)Cc1cc(C)ccc1C
",2.38714,0.840775999673,2.4612312127668474
"CC(C)[C@H](CO)[NH2+]CCCS(C)(=O)=O
",-0.9986,0.572551877358,4.4392259643038035
"COc1c(C)cccc1C[NH+]1CCCC[C@H]1c1ncc2c(n1)CCN(C)C2
",2.0916200000000003,0.902395140376,4.303896219852229
"CC(C)CCO[C@@H]1CCN(C(=O)[C@@H]2CCCN2C(=O)C(C)C)C1
",2.297,0.75439245905,3.0865779937944646
"O=C(COC(=O)Cn1nc([O-])c2ccccc2c1=O)Nc1c(Cl)cccc1C(F)(F)F
",2.3242,0.592672621049,2.72463474432638
"O=C(Cc1ccc[nH]1)Nc1ccc(NC(=O)N2CCCCCC2)cc1
",3.6038,0.774989874393,2.1348801086740075
"CCC[NH2+][C@H]1CCC[C@@H](S[C@@H](C)CCO)C1
",1.7751,0.7234955656190001,4.994225386417818
"O=C(CC[C@@H](O)c1ccccc1)N/N=C\c1cc(Br)cc(Br)c1O
",3.8811,0.441410780661,2.778793509811789
"CC[C@@H](CCO)C[NH2+][C@@H](C)c1ccc(F)c(F)c1
",1.9978,0.7748304454989999,4.061218481977382
"C[C@H](N[C@H]1CCC[C@H]([NH3+])C1)c1nccs1
",1.3468,0.8260742891130001,4.289221192664101
"CC(C)CN(CC(N)=O)C(=O)c1cnc(Oc2ccccc2)cn1
",1.8524,0.841605121969,2.3120146639211328
"Cc1cc(Cl)c(S(=O)(=O)N2CCC[NH+](C)CC2)cc1[N+](=O)[O-]
",0.46572,0.648310535149,3.9106110434907295
"N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
",4.89818,0.575693163697,2.2151028336091354
"CCCN(CC1CC1)C(=O)N[C@@H](C)c1cccc(-n2ccnc2)c1
",3.7649,0.817115115569,2.8448005807917305
"COc1cc(C)c(NS(=O)(=O)c2ccc(F)cc2F)cc1OC
",3.09122,0.894811115951,1.952390145182271
"O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1Nc1nc2ccccc2s1
",5.178,0.463601689466,2.419707005407412
"CCCN1C(=O)CCc2cc(NC(=O)NCCc3c(C)noc3C)ccc21
",3.34484,0.80115983551,2.393359160218589
"CN(C)C(=O)Nc1ccc(/C(N)=N/O)cc1
",0.8746,0.304603505281,2.023999638139029
"COc1ccc(OC)c(CN(C(=O)N[C@@H](C)c2ccccc2)C2CC2)c1
",4.1389999999999985,0.781780955067,2.443697997685442
"O=C(c1cc2c(s1)CCCC2)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1
",4.3893,0.7039451064899999,2.8927990327573814
"CC[C@H](C)/[NH+]=C(/N)NCC(C)(C)N1CCOCC1
",-1.1194,0.454014129637,4.043244713551776
"O=C(CCOc1ccccc1)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1
",3.4078,0.715335514307,2.511805250510696
"Cc1ccc(C[NH2+]Cc2nnc3n2CCC[C@@H]3C(F)(F)F)o1
",1.88282,0.94289062155,4.254174318924973
"COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1
",5.2037,0.44407089718,2.282822064378367
"CC(C)[C@H]([NH2+][C@@H](C)C[C@@H]1CCCC[NH2+]1)C(=O)[O-]
",-1.7812,0.614360029749,6.071544630033787
"O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1csc(-c2ccc(Cl)cc2)n1
",4.9518,0.632080761081,1.972812672867791
"CCn1cc[nH+]c1C1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1
",2.3225,0.770622627782,3.249111376423436
"COCC(=O)N1CCN(C(=O)c2ccc(CSC)cc2)CC1
",1.4804,0.831946813702,1.960450404333157
"C[C@H]([NH2+][C@@H]1CCCC[C@@H]1C)c1ccc(-n2ccnn2)cc1
",2.4704,0.937149203409,4.223479018260798
"C[C@@H]1C[C@H]1C(=O)N1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1
",1.6006,0.6785779563619999,2.8952703014867733
"CCN(C)C(=O)c1cccc(OC(=O)c2csc(-c3ccc(C)cc3C)n2)c1
",4.73804,0.4428063466,2.2841832843076344
"C[C@H]1CCN(C(=O)Cc2c[nH]c3cc(Br)ccc23)C[C@@H]1O
",2.7022,0.870288635879,3.10513563153032
"O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1nc[nH]n1
",1.1605,0.823700618581,2.533367252150553
"CC[C@@H](/C([O-])=N/S(=O)(=O)c1cccc(OC)c1)c1ccccc1
",2.3365,0.601328647125,2.9556226515855
"COc1cccc2cc(C(=O)NCc3cc(=O)oc4c(C)c(C)ccc34)oc12
",4.09464,0.521484801313,2.3494788202225454
"O=C(O[C@H]1CCCN(c2ccccc2Cl)C1=O)c1cccnc1
",3.0874,0.801417202244,2.6429841026344505
"Cn1c(=O)n(CCC(=O)NCc2cccc(NS(C)(=O)=O)c2)c2ccccc21
",1.418,0.630313777812,2.163648964781005
"C[NH+](C)CCN(Cc1cccs1)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1
",1.5059,0.8208465547139999,3.6818989742508417
"c1ccc2c(c1)OC[C@@H](C[NH2+]Cc1ccc3c(c1)CCO3)O2
",1.5249,0.939500691763,3.5549516029312898
"COc1ccccc1[C@H](C)CC(=O)N1CCOC[C@H]1C(N)=O
",0.9015,0.889348590115,3.0171838082361764
"c1ccc(CC[NH+]2CCc3nnc([C@@H]4CCCC[NH2+]4)n3CC2)cc1
",-0.2498,0.841293601654,4.995066079755705
"CC(C)[C@@H](NC[C@@H](O)c1ccsc1)c1ccccc1
",3.7684,0.816019216419,2.8997040141619994
"CCOC(=O)c1ccc(CNC(=O)Nc2ccnn2C2CCCCC2)o1
",3.4797,0.7517203709899999,2.4141790279252007
"CC(C)N(CC[NH+](C)C)C(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",1.1763,0.786623725042,4.160163754240337
"[NH3+][C@]1(CO)CC[C@H](n2cc[nH+]c2)C1
",-0.9998,0.637185113088,6.184630094381582
"C[NH+](C)[C@H](CNC(=O)c1n[nH]c2ccccc12)c1cccs1
",1.24,0.671136493544,3.5895517028313897
"[NH3+]CC[NH+]1CCC(CO)CC1
",-2.4845,0.444403801149,5.5840822221533095
"Cc1ncccc1NC(=O)c1csc([N+](=O)[O-])c1
",2.61202,0.678920857561,2.3675492721457605
"COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N2CCCC2)N3C(=O)c2ccccc2C)c1
",3.09952,0.648602578575,3.4239613095544468
"Nc1nc(N2CCCC2)[nH+]c2c1CCN(Cc1ccc3ncccc3c1)C2
",2.1846,0.776503237058,3.21855750029956
"Cc1nc(S(=O)(=O)N2CCN(Cc3ccc([C@H]4C[C@@H]4C)o3)CC2)cn1C
",1.95142,0.7997035862690001,3.335091611383193
"C[C@@H](CNC(=O)C[C@@H](O)c1ccccc1)c1cccs1
",3.0915,0.847634926867,2.883907168323116
"CCc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2
",2.23238,0.852647688177,3.301861799990148
"COC(=O)[C@@H]1CCN(C(=O)NCC(=O)[O-])C1
",-2.0592,0.595716846791,3.1382121902748454
"COC(=O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
",1.8963,0.775746724414,2.999802642585696
"CS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(N)c1
",-0.9443,0.7020870230130001,3.4582633085181333
"CCn1c([O-])c2ccc(C(=O)NCCc3ccc(Br)s3)cc2nc1=S
",3.65579,0.602558675954,2.8861406867260917
"COc1ccc2c(c1)[C@](O)([C@@H]1CC[C@H](C)[C@@H](C)C1)CC2
",3.9013,0.8567763918800001,3.6836500871094415
"C[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccsc1
",2.1468,0.877051333532,3.1067849283715425
"C[C@@H]1CC(=O)N(CC(C)(C)C(=O)[O-])C1
",-0.3691,0.644083015542,3.7061336566114966
"C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cccc(Cl)c1
",4.4606,0.728448128554,2.451132871273302
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NCc1ccnc(OC(C)(C)C)c1)CC2
",1.9985,0.850609135513,5.157870456365503
"CC1CCN(C(=O)NC2CC[NH+](CC[NH3+])CC2)CC1
",-1.2829,0.620230028494,4.146828430704004
"NC(=O)c1ccsc1NC(=O)CC[NH+]1CCC[C@H](c2ncc[nH]2)C1
",0.3612,0.619120137603,4.4745070496553705
"C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
",3.1379,0.7729875982459999,3.5623331880099984
"Cc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(C)c1
",4.747319999999998,0.77176069025,2.982424402696994
"CC[C@H](NC(=O)N1CCc2ccc(O)cc2C1)c1cccs1
",3.6727,0.8829376844619999,2.783764889644578
"COCCNC(=O)[C@H]1CCC[NH+](C2CCN(C(=O)c3ocnc3C)CC2)C1
",-0.35488000000000003,0.683439528012,4.360210136704607
"COc1cccc(OC)c1C(=O)Nc1cc(C)cc(C)c1
",3.57294,0.910987573976,1.7696425594242131
"C[NH+](C)CCN(Cc1cccc(O)c1)C(=O)Nc1ccc(C#N)cc1
",1.44248,0.752470443508,2.9363547526601583
"C[C@H]1C[C@H](NCC2([NH+]3CCCCC3)CCCCC2)CS1
",2.2417,0.8299261334970001,5.109963738692978
"Cc1cc(S(=O)(=O)NC[C@@H](C)O)sc1C
",1.02404,0.848731838205,2.9757308642794875
"C[C@H](CS(C)(=O)=O)[NH+](C)CCC(=O)Nc1cc(N)ccc1F
",-0.3157,0.618028942701,3.9976458902468734
"O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",2.874,0.641406629641,3.4188558689637087
"CC[C@@H](C)C(=O)Nc1nnc(CS(=O)(=O)c2ccccc2)s1
",2.4966,0.872238308088,2.662005747147729
"CSc1ccc([C@H](C[NH3+])N2CCc3sccc3C2)cc1
",2.8113,0.8749743909729999,3.4078260281145094
"CCCC(=O)N(C)Cc1ccc(Cl)cc1
",3.0985,0.7616391459370001,1.6415462520121709
"C=CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc(-c2ccccc2)cs1
",4.0464,0.566370191498,2.315470901109276
"O=C(NC[C@@H]1CCC[C@H]1O)Nc1ccc2c(c1)COC2
",1.9993,0.79453945611,3.0953038456929316
"Cc1cscc1CNc1c(N)n(C)c(=O)[nH]c1=O
",0.6378199999999999,0.773542213618,2.905501454249372
"COC(=O)c1cc(C[NH+]2CCC[C@@H]2c2nncn2C)c[nH]1
",-0.1502,0.7922487805339999,4.763422280813241
"COc1cccc(OCC(=O)N2CCc3ccc(O)cc3C2)c1
",2.3645,0.941980948731,1.99369431842838
"Cc1cnccc1CCN[C@@H](C)c1oc2ccccc2c1C
",4.3379400000000015,0.728690136237,2.815980274259962
"C[C@H](Oc1ccc(Cl)cc1Br)C(=O)NCc1ccc2c(c1)OCO2
",3.9149,0.781815816607,2.501540173551911
"COc1ccc(OCC(=O)Nc2cc(C)cc(C)c2)c([N+](=O)[O-])c1
",3.23774,0.638112809956,1.920353783010999
"COc1cc(OC)c(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1Cl
",2.4544,0.783334971384,2.048261994226687
"O=C(NC1CCCCC1)c1ccc(NCC(=O)N2CCCCC2)cc1
",3.1735,0.850767636004,1.9123079274305947
"C=CCn1cc(/C=C2\C(=O)N=C([O-])N(c3ccc(F)cc3)C2=O)c2ccccc21
",2.6395,0.390306684487,2.8612069477876414
"C[C@@H]1C[C@@H]([NH2+][C@@H]2CCCC[C@@H]2O)CN1C
",-0.0541,0.6949615055930001,5.001263014917526
"O=C(Cc1ccc2c(c1)CCCC2)NNC(=O)c1ccc(Cl)nc1
",2.6175,0.662445700182,2.158280964525135
"Clc1ccc(-c2cccnc2)nn1
",2.192,0.695863286883,2.0113693046646968
"COCCn1c(S(C)(=O)=O)nc2ccccc21
",1.0862,0.829863790913,2.1468675638372807
"Cc1nn(-c2ccccc2)c(CSc2ncnc3ccccc23)c1C#N
",4.2879,0.386029495601,2.3658357647673043
"C[C@@H](NC(=O)NCCC(F)(F)F)c1ccc(NC(=O)NC2CC2)cc1
",3.2831,0.618712110532,2.596682587638988
"COC(=O)[C@]1(F)CCN(C(=O)CSc2ccc3c(c2)CCC3)C1
",2.381,0.625472870679,3.143075743301477
"[NH3+]C[C@@H]1CCC[C@H]1Nc1ccc2nnnn2n1
",-0.6582,0.7664845538889999,4.142069549913935
"CNC(=S)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1Cl
",4.004,0.810452442773,2.7123967346378848
"Cn1cnn(-c2ccc(NC(=O)NCC(C3CC3)C3CC3)cc2)c1=O
",2.1287,0.847588129518,2.65017255485796
"Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3c[nH]c4ccccc34)o1)c(=O)n2C
",2.1474,0.320614749276,2.77601433454449
"COc1ccc(-c2nonc2NC(=O)Cc2cccc3ccccc23)c(C)c1
",4.38802,0.5375536935140001,2.2146075446626625
"CC(C)[C@@H]1C[NH2+][C@@H](C)CN1C[C@@H]1COc2ccccc21
",1.4547,0.913665362195,4.462740560711937
"N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1cccnc1
",2.87468,0.733724451057,3.1009265103608827
"O=C([C@H]1CCCCN1C(=O)c1cccs1)N1CCC[C@H](c2nc3ccccc3s2)C1
",4.7587,0.565190509278,3.0887167490633183
"CSc1nnnn1-c1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1
",3.2869,0.626085088164,3.0733461555359036
"CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]
",0.3681,0.7505358215919999,3.2787736594713923
"O[C@@H]([C@@H]1CCO[C@]2(CCOC2)C1)[C@@H]1CCc2ccccc21
",2.6630000000000003,0.905606497087,4.473013843757231
"CCOC(=O)C1=C(COC(=O)c2sccc2C)NC(=O)N[C@H]1C
",1.73182,0.803746053871,2.996570316420666
"COc1ccc(NC(=O)N2CC[C@@H](C(=O)[O-])[C@H]2C)cc1F
",0.8265,0.909345910992,3.370999365833484
"Cc1cc(C(=O)NCc2ccc[nH]2)ccc1-n1cncn1
",1.83382,0.770949309482,2.394269093319938
"COC(=O)CN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
",0.65372,0.5006006125169999,2.4595545648262918
"CC[C@H]1CC[C@@H]([NH+]2CCN3CCCC[C@@H]3C2)[C@@H]1C
",1.5641,0.789714914985,5.063763015280512
"CC(C)CNC(=O)Cn1nc(C(F)(F)F)cc1C1CC1
",2.5515,0.903448031226,2.4334104252898427
"Cc1nc(-c2cccc(C(=O)N(c3ccc(C#N)cc3)C3CC3)c2)no1
",3.7259,0.699537189592,2.3597956017297737
"O=C(CN(C[C@H]1CCCO1)C(=O)CCc1cccc(F)c1)N1CCCC1
",2.3883,0.7487063238160001,2.649555329613788
"CC1(C)[C@@]2(C)CC[C@]1(C(=O)NNC(=O)c1ccc(Cl)cc1)c1nc3ccccc3nc12
",4.0735,0.57322153999,4.015192271048891
"CNS(=O)(=O)CC(=O)N[C@H](C)c1cc(C)sc1C
",1.09134,0.863454476558,3.0171783987116
"CCOc1ccc(OCC(=O)N2CCN(c3nc(C)ns3)CC2)cc1
",1.97282,0.786899104786,2.2074993130997194
"CC[C@@H](C)[C@H]1NC(=O)CN(CC(C)(C)S(C)(=O)=O)C1=O
",0.1827,0.805179262945,3.745720790614138
"CC(=O)NCC(=O)NCC(=O)NCC1(c2cccc(C)c2)CCCC1
",1.17532,0.7019224038799999,2.3209505768359837
"CC(=O)c1ccc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)cc1
",2.7173,0.8033820820640001,2.5613460988445578
"N#Cc1cccc(C2=NN=C3CCN(c4ccc(-c5ccccc5)nn4)C[C@H]32)c1
",3.70048,0.6768313270119999,3.2885960783082044
"Cc1ccc(N[C@@]2(C)CS(=O)(=O)C[C@@H]2[N+](=O)[O-])cc1
",1.23932,0.67388818522,3.7545634410096604
"Cc1ccc(NC(=O)Cc2cccc(OCc3cccnc3)c2)cc1C
",4.45864,0.6858524827019999,1.8470387202328915
"O=C1CCCCC[C@@H]1CN1CC[NH+]2CCC[C@@H]2C1
",0.4987,0.737565869513,4.8998328885853475
"C#Cc1cccc(NC(=O)C[NH+](C)Cc2c[nH]nc2-c2ccc(OC)cc2)c1
",1.72,0.555165586944,3.783490615582021
"CO/C=C/[C@@]12CC[C@@H](CC1=O)C2(C)C
",2.5419,0.630217173167,4.869037015766022
"COCCCOCc1nc2c(N)cccc2o1
",1.9631,0.616286941675,2.5035058283083758
"O=C(CC[NH2+]Cc1ccc2c(c1)OCCO2)N1CCCCC1
",0.9238,0.835581137723,2.9812603986068744
"Cc1ccc(C[S@](=O)Cc2nc(-c3ccc(C)cc3)no2)cc1
",3.80234,0.6936055707269999,2.6615757110260603
"O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2cccc(Cl)c2)no1)OCO3
",2.1702,0.564176255151,2.4784212198763385
"N#CCOc1ccc(C(=O)/C=C/c2cnc(-c3ccccc3)s2)cc1
",4.60858,0.461558864938,2.3318160412345983
"Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(N(C)C)nc1
",2.9637,0.7842532938879999,2.6916299174953235
"C[C@H](Sc1nnnn1C1CC1)C(=O)N1CCCc2ccccc21
",2.468,0.8058595019399999,2.797125361375711
"Cc1ccc(S(=O)(=O)Nc2cccnc2C)c(C)c1
",2.80766,0.931383563492,1.980280600329252
"Cc1cccc(CN(C)[C@H](C(N)=O)c2cccc(F)c2)c1C
",3.10094,0.910387338985,2.578461043490732
"N#Cc1ccc(NC(=O)N2CCC(CS(N)(=O)=O)CC2)cc1
",1.09068,0.8774158557009999,2.2480413899736438
"COc1ccccc1CN1C[C@H](c2[nH]cc(-c3cccc(C)c3)[nH+]2)CC1=O
",3.32892,0.7430879935950001,3.5430195653017584
"CCOC1CC[NH+](CC[C@H]2CCC[C@H]2O)CC1
",0.6213,0.754703306965,4.780758491829162
"CC(C)[C@@H](Br)[C@@H]1CC[C@@H](C)[C@@H](C)C1
",4.4782,0.603615566958,3.9798746881392417
"CC(C)(C)c1nnc(N[C@@H]2CCc3c(O)cccc32)s1
",3.6406,0.862675014232,3.0581293058712364
"COc1ccc(OC)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1
",-0.4583,0.753229777332,3.83130224068822
"Cn1ncc2c(NCc3ccccc3)nc(N3CCCC3)nc21
",2.5756,0.800661396601,2.1584626236525657
"CN1CCCc2cc(NC(=O)c3c[nH]c(=S)n3-c3ccccc3)ccc21
",4.16959,0.659307365588,2.354934104848276
"CCC[NH+]1CCC(CNC(=O)N2CCC[C@@H]3CCC[C@H]32)CC1
",1.6654,0.820950771612,4.358615046413982
"C[C@@]1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Oc2ccccc2NC1=O
",4.0871,0.737826464235,2.81946105442419
"Cc1ccc([C@](C)(O)CN[C@@H](c2cccs2)C2CC2)o1
",3.59792,0.833106380623,3.6177935766516303
"COc1ccc(F)cc1NC(=O)C(=O)NCCN1c2ccccc2C[C@@H]1C
",2.3402,0.7927170920309999,2.6303593971298493
"Cc1cc(OC(=O)c2ccc(C)[nH]c2=O)cc(C(C)C)c1
",3.33434,0.682109420916,2.2889950374362176
"COCCNC(=O)NC(=O)CNc1c(C)cc(C)cc1C
",1.49596,0.7011474740029999,2.139203944318808
"CCCOc1ccccc1NC(=O)N1CCC(OC[C@H]2CCCCO2)CC1
",4.0574,0.751094549202,2.6987643784243702
"O=[N+]([O-])c1c(F)cccc1N1CCC[C@@H]1CO
",1.695,0.649760847703,2.7771801273916665
"C[NH+](C)[C@H](CNC(=O)c1ccccc1Cn1cncn1)c1ccc(F)cc1
",1.0811,0.664789076348,3.4117786831070305
"NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2
",5.3246,0.38899405201,2.121146127388052
"CC[C@H]1C(=O)N(C)CC[C@@H]1C(=O)OC
",0.6639,0.624812466696,3.3167520111459736
"COc1ccc(OC[C@H](C)NC(=O)c2ccccc2F)cc1
",3.0316,0.882193065202,2.118565882200407
"CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H](O)C1
",1.9091,0.835602968445,3.2515493929246784
"Cc1ccsc1[C@H](O)[C@@H]1CC[C@H](C)C1
",3.52612,0.773124832351,3.4962618754598487
"C[C@@H](N[C@H]1CCCc2ccc(Br)cc21)C(=O)NC(C)(C)C
",3.7193,0.845095967562,3.0477839812180987
"O=C(N[C@H](c1nccs1)[C@H]1CCC[NH+](Cc2cccnc2)C1)c1ccccc1
",2.5043,0.675722918913,4.1922641035542085
"CC1=C2C(=O)N=CN=C2S[C@@H]1C(=O)NCC1CC[NH+](Cc2cc(C)ccc2C)CC1
",1.61344,0.759307415016,4.603273212254836
"COC(=O)[C@@H](NC(=O)COc1ccc2cc(Br)ccc2c1)c1ccccc1
",4.0116,0.581601351558,2.444475586203934
"O=C(NCc1cccs1)C(=O)Nc1ccc(OC(F)(F)F)cc1
",2.9016,0.8313820904170001,2.061922224896911
"Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCC(C(=O)[O-])CC5)(C4)C2)C3)cc1
",2.82152,0.8046844579369999,4.953954479747024
"COc1ccc(C[NH2+][C@H](C)Cn2ccnc2)c(OC)c1
",1.0524,0.8334462903669999,3.562409959428205
"C[C@@H]1CCCC[NH+]1CCCCNC(=O)N1CCN(c2ccc(F)cc2)CC1
",1.8948,0.748199732254,3.8234204802072593
"O=C(c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1
",2.5386,0.7598995612170001,2.0063744825480807
"CCCn1c(-c2cccc(C)c2)nnc1S(C)(=O)=O
",2.06702,0.862841547078,2.2962418429327998
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)C2=O)cc1
",2.89672,0.5693273687879999,2.395900542057813
"Cc1ccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4cccc(F)c4)cn3)C2)o1
",3.71692,0.6940714038760001,2.7813070034295957
"COc1ccc(-c2ccnc3cc(C(=O)Nc4ccccc4C)nn23)cc1OC
",3.97422,0.540224684708,2.170771130974422
"Cc1cc(C[NH+]2CCC[C@H]2CO)ccc1F
",0.67372,0.7887135565000001,4.586291751114018
"CCc1nn(C)cc1C(=O)N(CC(N)=O)CC(N)=O
",-1.6047,0.682034864007,2.7133827896783633
"CC(C)n1nccc1NC(=O)c1nn(-c2ccccc2)cc1[O-]
",1.9756,0.802067955464,2.7567456901335965
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(c2nnc(C(C)C)o2)CC1
",4.8296199999999985,0.580809738994,2.560870362421788
"CCN1CCO[C@H](CCNC(=O)CC2=CCCCC2)C1
",2.1039,0.7607133134690001,2.9946257628625212
"Cc1ccn2c(CN3CCN([C@H](C)C(F)(F)F)CC3)cnc2c1
",2.71112,0.8624856398819999,3.206116882354732
"O=C(c1n[nH]c2c1CCC2)N1CCC(Oc2ccccc2Cl)CC1
",3.2354,0.914014317414,2.373572803990019
"C[C@H]([NH3+])C(=O)N1CCC(N(C(=O)OCc2ccccc2)C2CC2)CC1
",1.409,0.8846664958600001,3.1247751862168807
"COc1cc([C@H]([NH3+])CO)cc(F)c1F
",0.2487,0.758930106507,3.618599041226881
"CC(C)C[C@@H]1CCCCCN1C(=O)c1ccc(NC(N)=O)cc1
",3.6081,0.867266702738,2.4853077477393466
"CC(C)(C(=O)N1CCc2c([nH]c3ccccc23)C1)c1ccccc1
",4.0304,0.733271490199,2.244319760511757
"CC[C@@H](NCc1nnc(-c2ccccc2)s1)c1cccc(Cl)c1
",5.0994,0.649288147367,2.5826743019873373
"CCn1c(N2CCC[C@H](C(=O)NCc3ccco3)C2)cc(=O)n(C)c1=O
",0.6927,0.862368587142,2.9459245519530928
"C[C@H]1C[C@@H]([NH2+]C[C@H]2CC=CCC2)CS1
",1.8001,0.710806355329,5.28997603334699
"c1cc(N2CCCCCC2)ccc1C[NH2+]Cc1nnc2n1CCC2
",1.8683,0.918310468483,3.039500111682328
"COc1ccc(N2CCC(NC(=O)NC[C@@H](C)C[C@H](C)O)CC2)cc1
",2.3702,0.7070154234360001,2.904468797656616
"Fc1ccc(Cn2ccc(I)n2)c(F)c1
",2.8142,0.7731972581309999,2.5136518001225987
"N/C(=N/OC(=O)c1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1
",3.2624,0.383315909923,2.94776506042974
"NC(=O)c1ccc(C(F)(F)F)nc1OC[C@@H]1CCC[NH2+]1
",0.3039,0.8561416566850001,4.131456628548558
"CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
",2.9225,0.714967933118,3.3172786594691424
"O=C(CSc1nnnn1C[C@@H]1CCCO1)c1cccc(N2CCCC2=O)c1
",1.9539,0.5326712465160001,2.899079665668772
"COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(N4CCC(C)CC4)ncn3)n(C)n2)c1
",3.3829,0.620606048186,2.5222991895641518
"Cc1cccc(NC(=O)[C@H]2C=C[C@H]([NH3+])C2)c1C(=O)[O-]
",-0.5163800000000001,0.744281762475,4.32135381692334
"O=C([O-])[C@H]1CC[C@H]2CCCC[C@H]2[NH+]1[C@@H]1CS(=O)(=O)C[C@@H]1O
",-2.4997,0.619791518106,5.563951516685331
"O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1cccs1
",2.1328,0.55847874224,2.2504527388584687
"CN(C1CCN(C(=O)Nc2cccc3cnccc23)CC1)S(C)(=O)=O
",2.1225,0.910055052654,2.327598708704116
"COc1c(C)cnc(CN(C)C(=O)c2cc(C(C)C)nc3ccccc23)c1C
",4.6508400000000005,0.6205514590169999,2.4456874647425835
"O=C(NC(=S)Nc1cccc(CO)c1)c1ccccc1[N+](=O)[O-]
",2.2139,0.451892522181,1.9977085229738345
"Cc1[nH]ncc1CCCNC(=O)NCc1ccsc1
",2.21162,0.7109935595870001,2.4033384540140283
"Cc1cccc(C)c1-n1nnnc1C1(N(C)O)CCCCC1
",2.7595400000000003,0.878096274832,2.8940049949038773
"CCC1([C@H]([NH3+])c2ccc(F)c(C)c2)CCCC1
",3.38752,0.816601055757,3.5598236625798823
"COC(=O)C[C@](C)(N)c1ccccc1Br
",2.1861,0.8605850993430001,2.8487138820309674
"O=C(Nc1cccc(Cl)c1-n1cccn1)[C@@H]1COCCO1
",1.8796,0.94599707348,2.9392952411623727
"C[C@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1nccs1
",2.8031,0.925936352752,3.1564839662620194
"N#C[C@]1([C@@H](O)c2ccc(Br)cc2)CCOC1
",2.41278,0.905988959455,3.705577904960173
"COc1ccc(OC)c(CNC(=O)[C@H]2CCCN(c3nccc(C)n3)C2)c1
",2.33502,0.842068835433,2.610007254535601
"COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccco1
",3.4236,0.8495851969689999,2.851927412226185
"O=C(c1ccccc1)c1c([O-])nc(-c2ccccc2)n(-c2ccccc2)c1=O
",3.2041,0.511443503791,2.30504344209856
"CN(C)C(=O)Cc1ccccc1NC(=O)c1occc1Br
",2.9251,0.913308352496,2.2931393764003385
"CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@@]1(C)Sc2ccccc2NC1=O
",5.0949,0.394288721751,3.1691651579561926
"COc1ccc(NC(=O)C[C@H](O)c2ccccc2)c(C)c1
",3.06582,0.876825062006,2.1714569912211505
"O=C(Nc1ccnn1C1CCCC1)C1CCN(C(=O)Nc2ccccc2)CC1
",3.8808,0.8160832667569999,2.187074336407502
"CCC(=O)c1ccccc1OS(=O)(=O)c1ccccc1F
",3.1861,0.619319054164,2.0133062199016667
"CC(C)C[NH+]1CCn2nc(CNC(=O)Cc3csc4[n+]3CCN4)cc2C1
",-0.429,0.6224151182590001,4.948812560383018
"CN(Cc1nnc(C2CC2)n1C)C(=O)[C@H]1CC(=O)Nc2ccccc21
",1.7769,0.927302180706,3.0731468345685293
"C=CCN(C(=O)c1ccc(Br)cc1N)C1CCCC1
",3.6021,0.66251412606,2.35968174468562
"O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1F)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",2.3832,0.5862988783690001,4.428947259294519
"Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3
",3.0174,0.389267375699,2.668750737062796
"O=C(NC[C@@]1(O)CCSC1)c1ccc(COc2ccc(F)cc2)o1
",2.5955,0.834775771062,3.026243567217069
"CCCC(=O)N1CCC[C@@H](C(=O)NC(C)(C)c2nc(C)c(C)s2)C1
",3.14994,0.874076267565,3.0841339814182533
"CN(C)[C@@H](C(=O)N1CC(c2cccnc2)C1)c1ccccc1F
",2.4494,0.869443501753,2.7847914015854998
"COc1ccc(-c2nc3c4cnn(-c5ccc(C)cc5C)c4ncn3n2)c(O)c1
",3.46124,0.499685985051,2.5922263673043595
"C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+](C)C
",2.79018,0.540236592841,3.5379867958593887
"Cc1cc(C(=O)Nc2cc(F)ccc2OCC(F)(F)F)on1
",3.31552,0.862882271628,2.257117203340604
"COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(OC(C)C)nc(C)n3)CC2)cc1C
",2.70856,0.687810760001,2.4917794736387524
"O=C(NCC(F)(F)F)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1
",2.5363,0.8621952229709999,2.598198331855416
"C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O
",3.217,0.398316459842,2.7993460412210727
"C[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2N(CC(=O)N2CCOCC2)C1=O
",2.1749,0.784570024535,2.7313413254822354
"CCOC(=O)/N=c1/[nH]c2cc(F)c(N3CC[NH+](C)CC3)cc2[nH]1
",0.027000000000000003,0.7503746876899999,4.041068056997501
"Cc1cc(N2CCN(C(=O)NCCc3ccccc3F)CC2)nc(C)[nH+]1
",1.7259400000000005,0.912328973783,2.9311964333306038
"C[C@@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1cccc(S(N)(=O)=O)c1
",1.9518,0.8215293080789999,2.5351293404496875
"CN(C)c1ccc(CNC(=O)[C@H]2CSCN2C(=O)C(C)(C)C)cc1
",2.3164,0.907624576775,2.8352440405898514
"O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)Nc2ccc(Br)cc2)C1
",2.1399,0.607347031415,3.19789553289967
"Cc1csc(/C(C#N)=N/OC(=O)c2ccccc2F)n1
",2.6753,0.492335448524,2.6825059052815483
"O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccn(Cc2ccccc2)n1
",3.0208,0.547257386449,2.025864697715104
"CC[NH+](CC)Cc1nc(N2CCN(Cc3c(C)[nH+]c4ccc(C)cn34)CC2)c2c(C)c(C)sc2n1
",2.73868,0.428011628804,4.07986231453758
"CCNC(=O)Nc1cccc(NC(=O)c2ccccc2C(=O)c2ccc(C)c(C)c2)c1
",4.92814,0.47774863302,1.9780777089074368
"C[C@H]1CC=CC[C@@H]1COC(=O)Cn1nc(-c2ccccc2)ccc1=O
",3.0558,0.6136749664019999,3.1384806657884825
"O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)NCc1ccc(F)cc1
",3.2058,0.577957773595,2.278756731068789
"C[NH+](C)Cc1cccc(CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)c1
",0.177,0.824277591769,3.675729797155968
"C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)c2ccccn2)CC1
",0.0867,0.805895039738,2.554505105678608
"COc1ccc(C(=O)NC(c2cccs2)c2cccs2)nn1
",3.1276,0.769691590245,2.460955087955988
"O=C(c1ccc2[nH]cnc2c1)N1CCN(C[C@@H](O)c2cccs2)CC1
",2.1158,0.7539448032089999,2.859870218581776
"CCNC(=O)c1ccc(C(=O)Cl)cc1
",1.8153,0.7809872970939999,1.6964599379188583
"COC(C)(C)CNC(=O)NC[C@@H]1Cc2ccccc2O1
",1.7143,0.868564744718,2.8626488113657413
"C(=[NH+]\C1=NN(c2ccccc2)CC1)\N1CCCCC1
",0.805,0.638112131314,3.42879631194557
"CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3C(C)(C)C)cc1
",5.23292,0.696869212274,3.387153340449688
"COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3ncnn32)c1
",0.8087,0.884158662759,3.0905074605822986
"C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1
",5.2448,0.388089773999,3.3881236699159616
"O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cnccn1
",2.9933,0.779806151494,2.288674839970108
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](C)[C@H]2C
",1.7314,0.728080363929,3.9975114238871314
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1SCCCOC
",1.6239,0.7786651349439999,4.010506578264563
"COc1ccc(Br)c(CN2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)c1
",2.7579,0.816104111015,2.7857510213509293
"Cc1cccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccccn4)C(=O)c4ccccc43)c2C)c1
",5.52076,0.297266013153,2.4083009972604468
"Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
",3.34752,0.667027294792,1.6894053537809288
"C/C(=C/C(=O)N[C@@H](C)c1nc(C(C)(C)C)no1)c1ccc(F)cc1F
",3.926,0.821036887158,3.100140989070743
"Cc1ccc(NC(=O)C[NH+](C)CCc2nc3ccccc3c(=O)[nH]2)cc1
",0.92742,0.627255631463,3.3932766352270938
"N#C[C@@H](CCl)C[C@H]1COc2ccccc21
",2.93128,0.72912991184,3.64450351442649
"COc1ccc(C(=O)N2CC3(CCCC3)c3ccccc3[C@@H]2C)cc1OC
",4.7326,0.754127085803,3.197327108671743
"Cc1cc(NC(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)c2ncccc2c1
",3.45062,0.6912878097149999,2.7355154700043425
"Cc1n[nH]c2ncc(C(=O)Nc3ccnn3C3CCCCC3)cc12
",3.22032,0.762035270473,2.6244235732207883
"CO[C@H](C)[C@@H]([NH3+])Cc1cc(F)cc(Br)c1
",1.7761,0.9009617800799998,3.8945813945696033
"COC(=O)[C@H]1CN(c2cc(Br)ccc2[N+](=O)[O-])C[C@@H]1C
",2.6026,0.47787853057,3.1966811224391747
"O=C(NC[C@H]1CCCO1)C1(n2cnnn2)CCCCC1
",0.6277,0.889841753484,3.322589922373377
"N#Cc1ccc(S(=O)(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1
",2.36308,0.906721317481,2.4473439016652296
"O=S(=O)(Oc1cccc(-n2cnnn2)c1)c1ccc2c(c1)CCCC2
",2.3088,0.667856162907,2.388985482751984
"CC(C)CN1C(=O)NC(=N)[C@]12CSCC(C)(C)C2
",2.54677,0.807635248827,4.743227337061402
"CNC(=O)[C@H](C)CN(C)Cc1cnc(-c2ccsc2)s1
",2.6855,0.88838733801,3.1956735366404683
"CCOCC1CCN(C(=O)C(=O)Nc2ccccc2-n2cncn2)CC1
",1.4809,0.826992183982,2.4296553356175075
"COc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1
",3.1097,0.92796954099,1.9566194085784476
"O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1cccc(Cl)c1
",4.1997,0.492279519523,2.036780294846784
"Cc1nc(C(=O)N2C[C@@H](C)CC[C@H]2C)ccc1C#N
",2.5223,0.7752522501029999,3.1772727518345807
"CC(C)c1ocnc1CS(=O)(=O)c1nnc(NC2CC2)s1
",2.1977,0.870106721856,3.2095064851536543
"O=C(CN[C@H](c1ccccc1)c1cccc(F)c1)NCC(=O)N1CCCC1
",2.2433,0.78881052799,2.4917645357159603
"O=C(C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2
",1.6222,0.574265778379,3.3693388278559397
"Cc1cc(O)ccc1NC(=O)Cc1cccc(OCc2cccnc2)c1
",3.85582,0.64267552307,1.9413771817713508
"C[C@H]1Oc2ccc(NC(=O)c3cc(-c4cccs4)on3)cc2NC1=O
",3.3748,0.7367085495610001,2.9061350763267697
"CC[C@@H](O)[C@H]1CCCC[NH+]1Cc1cc(OC)c(OC)c(OC)c1
",1.4207,0.8046730380439999,4.318216587889475
"CCOc1ccc2c(c1)C[C@H](C(=O)N1C[C@@H](C)OCC1(C)C)CO2
",2.6623,0.8499326589849999,3.4496812921552458
"Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)OCCCO4)nnc2N2CCOCC2)c1
",3.54862,0.393634474654,2.5040105933759147
"C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)OC(=O)c1cccc(N2CCCS2(=O)=O)c1
",-0.7059,0.664890078251,4.035475989822558
"CC1=CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(=C\C(=O)[O-])C(=O)[O-]
",1.9916,0.572419012248,4.930596559993736
"C[C@H](C(=O)[O-])c1ccc(C(=O)c2ccccc2)s1
",1.8325,0.7923663966079999,2.995740958449733
"O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1-n1cnnn1
",3.8748,0.689221139349,2.1523120806661407
"CCN(C(=O)[C@@H](C)[NH+]1CCC(NC(=O)CC2CCCC2)CC1)C1CCCCC1
",2.2999,0.6996528248280001,3.8316527309666366
"COc1ccc2c(c1)OC[C@@H](C(=O)NCCSc1nccn1C)C2
",1.8883,0.642473065973,2.8702977478190768
"C[C@H](NC(=O)Cc1cccc(F)c1F)C1(N2CCOCC2)CCCC1
",2.657,0.8825662837899999,3.2876724002704325
"C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
",4.8499,0.36387149825,2.3995720551600956
"Cc1cc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2ccco2)C3)ccc1F
",4.2667199999999985,0.716957311468,2.8961425192708674
"Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@@H](c1ccccc1)CC(O)=N2
",3.05044,0.586796396275,3.4169041806863736
"COc1ccc(COC(=O)c2cc3c(C)nn(C)c3s2)cc1OC
",3.31742,0.65151665937,2.202253929133532
"C[NH2+]C1CCC(N(C)C(=O)c2sccc2Br)CC1
",2.087,0.907939143578,3.5456520413765293
"c1cc(-c2noc(CCN3CCOCC3)n2)c2cc[nH]c2c1
",2.0926,0.801925469258,2.3325716089350093
"O=C(CN1CCc2cc([N+](=O)[O-])ccc21)N1CCN(C(=O)C2CC2)CC1
",1.0381,0.600933741164,2.2585504589051784
"CC(C)c1nnnn1CC(=O)Nc1cccc([N+](=O)[O-])c1
",1.3434,0.663029614156,2.188359800803521
"Cc1cc(C(C)(C)C)ccc1OC(=O)CN(C)S(C)(=O)=O
",2.0893200000000003,0.633170543773,2.296743620432169
"CCC(CC)N(C)C(=O)[C@@H](C[NH3+])CC(C)C
",1.5376,0.7136306253740001,3.7450594261926433
"O=C(Cc1ccccn1)N1CCN(c2ncccn2)CC1
",0.7629,0.8459977431479999,2.0472503201840304
"Cc1cn(C)nc1C(=O)N(CCCN1CCOCC1)c1nc2ccccc2s1
",2.70732,0.634824542495,2.5395699378250565
"CCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
",4.2024,0.840066022352,1.6502157953914391
"Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Br)cc1)NC3=O
",4.35012,0.628280927236,2.933215323818676
"O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccn1
",2.7684,0.639637402504,2.7618251528899904
"COc1ccccc1N1C(=O)C[C@@]1(C#N)c1ccc(OCc2ccccc2)cc1
",4.4299800000000005,0.564660058203,2.828863596836189
"CC(C)c1noc([C@@H](C)SCCOc2ccc(F)cc2)n1
",4.2053,0.688694217008,2.877789194610981
"Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1
",2.07572,0.7643003126369999,3.7892745726074044
"Nc1ccc(Oc2ccc(Br)c(F)c2)nc1N
",2.9399,0.8854907913299999,2.371405043379019
"COc1cc(C(=O)Nc2cccc3cccnc23)ccc1OCCC(C)C
",4.9206,0.618591639907,1.9514660217780813
"CCN(C(=O)c1[nH]nc(C2CC2)c1Cl)[C@H]1CC([O-])=NC1=O
",0.4603,0.8906420228890001,4.254502966655172
"CCC[NH+](C)[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1
",1.1409,0.7659247164730001,3.6900159296974433
"Nc1nc2cc(Br)ccc2cc1-c1ccccc1
",4.2465,0.699960229951,1.882458325400199
"CCCc1nc(COc2ccc3c(c2)OCO3)cs1
",3.4033,0.822729516567,2.172317624843199
"CCOC(=O)c1cnc(SCC(=O)NNC(C)=O)nc1N
",-0.5051,0.297484643438,2.39409463257792
"C[C@@H]1CCC[C@@H](OCC(=O)OCc2nnc(-c3ccccc3)n2C)C1
",3.1206,0.7442093418189999,3.040946050403868
"O=C(NCC1(O)CCOCC1)c1cc2cccc(F)c2o1
",1.8432,0.911602162246,2.546602851201401
"COc1ccc([C@H]([NH3+])CO)cc1OCc1ccc(F)cc1
",1.6886,0.8580299306300001,2.8603571215992467
"COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cn1
",2.9439,0.912259760588,1.8787101132613755
"C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)CC2CCCC2)C[C@H](C)O1
",2.1364,0.8216646951469999,3.3182762905138192
"O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1Cc1ccccc1
",6.0798,0.259529477742,2.2380477761673507
"Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1n[nH]c2c1C[C@H](CC(C)(C)C)CC2
",4.51724,0.438912795775,3.3416155825460656
"O[C@H](c1cc(Cl)ccc1Cl)[C@H]1CN2CCC[C@@H]2CO1
",2.89,0.90424356422,3.555034572542721
"Cc1nnc(N[C@@H](C)CCCO)c(C#N)c1C
",1.5380200000000002,0.8146950262579999,3.079900087542524
"NC(=O)NC[C@H]1CCCC[NH+]1Cc1cc2ccccc2nc1N1CCCCC1
",1.8308,0.743491016742,4.051566054949925
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N[C@@H](C)c2cc(C)oc2C)C1
",3.33644,0.847618950203,3.9278147240324977
"CCc1nn2c(=O)cc(COC(C)=O)nc2s1
",0.7765,0.768022128705,2.500533684950213
"O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1ccccc1
",3.7992,0.632876438195,3.193769104650448
"Cc1ccc2nc([C@@H]3CCCN3C(=O)NCc3cccs3)[nH]c2c1
",3.97952,0.731076002114,2.7557345562280577
"Cc1ccccc1O[C@@H](C)CNC(=O)c1csc(-c2cnn(C)c2)n1
",3.0493200000000003,0.728525758071,2.804322671126336
"Cc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1F
",3.2416,0.617918258719,1.8677615705862625
"O=C(N[C@H](CO)c1ccccc1F)c1csc2c1CCCC2
",3.2294,0.894617805105,2.797175878655567
"CCOc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1
",4.0666,0.606130590237,2.129058453340603
"Cc1ccc(/C=C/C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1Cl
",3.10042,0.849858467553,2.7252760653377592
"Cc1cccc(C2=CCN(C(=O)NCc3nc(C)c(C)s3)CC2)c1
",4.06726,0.880926909585,2.493184840189114
"O=C(CNc1cc([N+](=O)[O-])ccc1F)Nc1cccc2nsnc12
",2.7892,0.53902409014,2.345295699917619
"O=C(CN1CC[NH+](C[C@@H]2C[C@H]2c2ccccc2)CC1)NC1CCCCC1
",1.4395,0.8175119597030001,3.906512465529048
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCCCC(C)(C)C
",3.71512,0.599097019778,2.551123964003205
"CN[C@]1(C(=O)OC)CC[C@@H](N2CCC[NH+]3CCC[C@@H]3C2)C1
",-0.5769,0.712688036864,5.278437472589734
"CCCN(CC(=O)OCC)C(=O)c1ccc(C)s1
",2.47182,0.744761752712,2.1829978435743325
"CN(C)c1ccc(/C=N/c2nonc2-c2ccccc2)cc1
",3.5532,0.673488159445,2.450170232186757
"C[C@H](O/N=C(/N)[C@@H]1CCOC1)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2
",2.4564,0.463805477984,3.611847897414644
"C=CCn1c(=C(C#N)C#N)s/c(=C\c2cccc(OC)c2OC)c1=O
",1.13966,0.7619474574930001,2.8398418716281477
"COc1ccc(S(=O)(=O)N(C)CCCC(=O)[O-])cc1
",-0.1542,0.717375760192,2.383648038547141
"C[C@H](CN1CC[NH+](C)CC1)NC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",-1.1398,0.608938084431,4.568031253521042
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)CCn2ccccc2=O)cc1
",1.4853,0.81369215567,2.8460468489864748
"CC[NH2+]C/C(=C\c1cc(C)c(OC(F)F)c(C)c1)CC
",3.28154,0.802864130015,3.5489337441093856
"C[NH2+][C@@H]1[C@H](Oc2ccc3c(c2)CCC3)CCCC1(C)C
",2.6946,0.896873576824,3.9055881399830352
"CC(C)=C1Oc2c3c(cc(C)c2C1=O)OCN(Cc1ccccc1)C3
",4.21612,0.73987718199,2.8403649956566
"COCCO[C@H](C)C(=O)Nc1cc(F)ccc1F
",1.9548,0.798717849306,2.3838622959693576
"CCOC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)c1ccccc1[N+](=O)[O-]
",-0.91308,0.422594776378,3.6591176481419954
"CCc1[nH+]ccn1Cc1ccc(C[NH3+])o1
",0.2478,0.785678029237,4.641226499841483
"COc1cccc(N2C(=O)CSC23CCN(C(=O)Nc2ccccc2C)CC3)c1
",4.10762,0.7946764775,2.8861133121810845
"Cc1ccc(O[C@@H](C)C(=O)N(Cc2ccc(O)cc2)Cc2ccco2)cc1
",4.28992,0.65050953817,2.5271640976924434
"O=C(c1cccc(C(F)(F)F)c1)N(Cc1ccco1)c1ccccn1
",4.5404,0.666084356154,2.219721875396578
"CS[C@H](C)C[NH2+][C@@H](C)c1c[nH]c2ccc([N+](=O)[O-])cc12
",2.452,0.634198226124,4.197699630597684
"O=C(NCc1nc(-c2ccccc2)n[nH]1)c1ccc(-c2cc[nH]n2)cc1
",2.7918,0.5150307184089999,2.468685833120004
"c1ccc2oc(-c3noc(-c4cc(-n5cccn5)ccn4)n3)cc2c1
",3.7305,0.487061663947,2.5440450823304896
"COc1cccc(CNC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)c1
",2.9952,0.820286383091,2.1144258181164406
"C[C@H](Cc1ccco1)NC(=O)[C@H]1Cc2ccccc2C(=O)O1
",2.1085,0.8814315614399999,3.012251687897498
"Cc1c(N[C@@H]2CCC[C@@H](C)C2)cc(N)cc1S(N)(=O)=O
",2.21522,0.746937989931,3.1770298403878936
"CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21
",2.7957,0.8058294042049999,2.80800547924498
"Cc1ccc(CSc2nnc(N/N=C/c3cccc(Cl)c3)n2N)cc1
",3.69202,0.290062433873,2.3381704669458743
"Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc[nH]n2)CC1
",1.83442,0.754451940488,4.176016137236965
"COc1ccc(C[NH+]2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc4[nH]ccc4c2)C3)cc1
",2.496,0.718423998622,4.799712981659567
"O=C([C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",3.2463,0.556223280321,3.0564613073568205
"CC[C@@H](C)N1C(=O)[C@](C)(CC)NC(=O)[C@@H]1C1CCCCC1
",2.8609,0.8600093737510001,3.6727145395988208
"C[C@H]([NH2+][C@H](C)[C@@H](C)C(=O)[O-])C1CCCCC1
",0.2931,0.751034618776,4.724337085881146
"COC(=O)c1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2cccc(C)c2)C(=S)N1
",3.71612,0.625954949411,3.9982476742932422
"CC(C)COc1ccccc1NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
",3.8721,0.807085703165,3.847339961113497
"CC(=O)N[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@@H]1C1CC1
",0.7886,0.8533997642129999,3.427098867305276
"CCC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)C1C(C)(C)C1(C)C
",1.4887,0.7964200358869999,4.1279072159535035
"O=C1c2ccccc2N[C@H](c2ccsc2)N1c1ccc(Cl)cc1
",5.1726,0.670697482272,2.702526196361619
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccnn1C
",-0.6696,0.707687603391,4.498266944020154
"NC(=O)c1ccccc1OCc1ccc(C(F)(F)F)cc1
",3.3833,0.921405064051,1.729312055445433
"Cc1c(NC(=O)c2cccc3cc[nH]c23)cccc1C(=O)N1CCCC1
",3.96462,0.726986918612,2.0941057971559687
"COc1cc(C)c(NCC(=O)Nc2ccc(C)cc2Br)cc1OC
",4.13374,0.7453057335459999,1.9558293074865207
"O=C(NCCc1cccs1)C(=O)Nc1ccc2c(c1)OCCO2
",1.8167,0.843266326051,2.132176053111605
"CC(C)OCCCNC(N)=O
",0.4698,0.585889792894,2.092270893326408
"CCc1nncn1CCNC(=O)NC[C@]1(C)CCCc2ccccc21
",2.4339,0.847392402121,3.269802384019078
"COCCCn1nnc(N)c1C
",0.20522,0.671975286656,2.674047855114132
"CC(=O)N1CCN(Cc2cc(NCCC[C@H]3CCCC[C@@H]3O)cc[nH+]2)CC1
",1.908,0.718791896335,3.971446515710216
"C[NH2+]Cc1cc(F)ccc1N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",0.1648,0.836319378679,5.378413608424734
"O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1)NCCNC(=O)C1CC1
",2.0593,0.6651514871459999,2.655932581952269
"O=C1C[NH+](C2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
",1.0698,0.8418305622310001,4.505824441937352
"C[C@@H]1CN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)C(C)(C)CO1
",2.917,0.790514634055,3.4927651449322674
"Cc1cccc(OCCCC(=O)Nc2ccccc2F)c1
",3.93182,0.789893307295,1.6147751588937087
"Cc1ccc(C[C@@H]2CCCN2C(=O)C(=O)Nc2ccn(C)n2)cc1
",1.90072,0.881515843534,2.7894872323754414
"O=C(NCC[NH+]1CCN(c2ccccc2)CC1)C(=O)c1c[nH]c2ccccc12
",0.8719,0.447927258738,3.200734373930956
"CCOC(=O)N1CCC(NC(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)CC1
",1.9586,0.6203957157559999,2.280738917738546
"CC[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(Cl)cc3F)cc2NC1=O
",4.1044,0.6564823168289999,2.980439338594431
"CCc1onc(C)c1[C@H]1CCC[NH+]1Cc1cccc(Cl)c1
",3.11882,0.928323681429,4.411859203890163
"O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)c1nc2ccccc2c(=O)[nH]1
",2.4248,0.496829368841,2.6534964335515525
"CNC(=O)C[NH2+][C@@H](C)c1ccc(O)c(OC)c1
",-0.2288,0.686463542762,3.667675338378644
"Cn1ncnc1CNC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",2.9694,0.864288574023,3.2789352099079574
"COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)ccn3n2)cc1OC
",3.78072,0.466420944296,2.379510973165166
"C[C@@H]1CC[NH+](C2CCN(C(N)=O)CC2)C[C@H](C)C1
",0.4804,0.716849510075,4.852418798599863
"CC(C)N1C[C@H](C(=O)N[C@@H](CO)C(=O)[O-])CC1=O
",-2.5297,0.595731455523,3.531403611741234
"COc1ccccc1SCc1nccn1C(F)F
",3.5791,0.7578995742769999,2.401099588887842
"Cc1ccc(C(F)(F)F)cc1S(=O)(=O)NC1(C#N)CC1
",2.3483,0.932499548303,2.5087305882908453
"COc1cccc([C@H]2C[C@@H]2C(=O)NC[C@H](C)Oc2ccc(F)cc2)c1
",3.5215,0.817376788909,2.9711284506047413
"CSc1nc([O-])c(C(=O)NC[C@H](C)Oc2ccccc2F)cc1C#N
",2.08518,0.795587369912,3.3488339057582093
"C[C@@H]([NH2+]Cc1cccc2c1OCCO2)c1ccc2c(c1)CCC(=O)N2
",2.1671,0.9001735997229999,3.6408938223752414
"NC(=O)c1cccnc1N1CCN(Cc2cccc(F)c2Cl)CC1
",2.2952,0.922115764198,2.159459953311286
"CCCC#C[C@@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C1CCCCC1
",1.3216,0.608945742312,5.541741830437778
"CC[NH2+][C@@H](Cc1ccc(O)cc1)Cc1ccccc1C
",2.43772,0.83070116091,3.264086072788529
"O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1F
",3.5141,0.489389652144,1.9850101026441624
"Cc1ccccc1NC(=O)Nc1cc(F)c2[nH]c(=O)ccc2c1
",3.61962,0.658656184488,2.081138589541881
"CC(=O)NCC[C@H]1CCC[NH+]1Cc1ccncc1
",0.1551,0.799432522243,4.454306985781268
"O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1csc(-c2ccc(F)cc2)n1
",3.679,0.651972401858,3.3242694150082954
"Cn1ccc2c(C(=O)Nc3c(O)cccc3F)cccc21
",3.2753,0.6976436334299999,2.1297361888806705
"CN(Cc1ccccn1)C(=O)CCCOc1ccccc1Cl
",3.5526,0.715626607409,1.9312662143296144
"Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2C)c(F)c1
",4.75684,0.722586022475,1.8097081433565343
"N#C[C@H](C(=O)Cc1ccc(F)cc1F)c1ccccn1
",2.77878,0.8544806306880001,2.8433210641129936
"COC(=O)[C@H](C)NC(=O)Nc1cc(OC)ccc1OC
",1.3868,0.8053991432500001,2.272395789387719
"CC(C)(C(=O)NCc1cccc(C[NH+]2CCC[C@@H](C(N)=O)C2)c1)c1ccc(Cl)c(Cl)c1
",2.8676,0.5863811805610001,4.008507194037136
"Cc1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1
",2.81082,0.815884190131,2.3442653963937428
"CCc1ccc(Nc2nc(N)nc(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1
",1.6649,0.598657962918,3.1670656455031265
"O[C@@H]1C[C@H](CNCc2ccc(-n3cncn3)cc2)[NH+](Cc2ccccc2)C1
",0.5752,0.584602690373,4.1404361421382765
"CC(C)c1cnc(C[NH+]2CCN(CCN3C(=O)CCC3=O)CC2)o1
",-0.3525,0.7456540298800001,3.8469253379266704
"COc1ccc([C@H]2CCCN2C[C@H](C#N)CCC#N)c(OC)c1
",3.28426,0.759222269787,3.3295926345383364
"O=C(NCc1cccnc1OCC(F)(F)F)N1CCN(Cc2ccc(Cl)s2)CC1
",3.765,0.709104420971,2.508783495630043
"O=C(C[NH2+]C1CCCCC1)NC[C@@H]1CCCO1
",0.1777,0.739466042958,3.8207013450676066
"[NH3+]C1(CC(=O)N[C@@H]2CCCc3occc32)CCC1
",1.3279,0.857477511594,3.845140216368287
"COCc1nc(C[NH2+][C@H]2c3cccc(F)c3CC[C@@H]2C)cs1
",2.8156,0.913494886235,4.161722017567828
"O=C(CN1C(=O)N[C@H](Cc2ccccc2)C1=O)N1CCN(C(=O)c2cccs2)CC1
",1.1956,0.7366722390880001,2.730252953389213
"C[C@H]1C[C@@H](C)CN(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)C1
",3.8199,0.801111944465,3.1845894437051894
"Cc1nc([C@@H](NC(=O)CCN2CCCC2=O)c2ccc(Cl)cc2)no1
",2.24952,0.85292279733,2.938973592036413
"CCOc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1
",3.8163,0.8410647147139999,2.056543977238398
"CC[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nc(C)cs2)CC1
",2.92592,0.665830001888,3.381593126649431
"Cc1ccc([C@@H]2CSCCN2CC(=O)OC(C)C)o1
",2.62952,0.7921366494959999,3.2114994745309584
"CC[C@](C)(NC(=O)c1cnc([C@@H]2CCCO2)s1)C(=O)OC
",2.0661,0.84590173198,3.5547849863835337
"C[C@@H]([NH2+]Cc1cccnc1OCC(F)F)c1occc1Br
",2.9056,0.81734243972,4.108834305432363
"CNC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1
",2.059,0.8476699388500001,2.1457005872126462
"CCc1ncc(C[NH2+][C@@H](CC)CCO)s1
",0.9299,0.7414239049060001,4.440527398514484
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)CC2)cc1
",2.53442,0.6993930589990001,2.575983432346691
"C[NH+](C)CCC(=O)c1ccccc1Cl
",1.0573,0.751078703783,3.1504081160565107
"COC(=O)[C@H](C)[C@@H](C)N1CC[NH+]2CCC[C@@H]2C1
",-0.4531,0.705603412297,5.437573658220709
"CC(C)NC(=O)NC[C@H](C)Nc1ccccc1
",2.1946,0.734679352416,2.3639961666715354
"COc1cc(F)cc(CNC(=O)N(C)Cc2ccc(O)cc2)c1
",2.8815,0.8838920157510001,2.0093890518199866
"COC[C@@H](C)CC(=O)N1CC(CC(=O)[O-])C1
",-0.7426,0.626947673331,3.4532240737402184
"O=C(CN1C(=O)c2ccccc2C1=O)OCc1csc(-c2ccccc2)n1
",3.1495,0.496596663402,2.068446080181218
"CC(C)C[C@@H](C[NH3+])C(=O)NCc1ncc[nH]1
",-0.0699,0.651875606431,3.664379867946012
"Cc1[nH+]ccn1C[C@H](C)CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1
",2.3433200000000003,0.7280321270460001,4.051906495244193
"Cn1nc(NC(=O)c2ccccc2Cl)c2c1NC(=O)C[C@@H]2c1ccco1
",3.3929,0.72453300869,3.213699504249964
"COc1ccccc1CC(C)(C)NS(=O)(=O)c1ccccc1F
",3.1339,0.869176292246,2.1101177949518557
"CCC(=O)N1CCN(C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)CC1
",0.0976,0.784877407054,4.086840828919584
"CC(C)(C)NC(=O)c1cc(S(N)(=O)=O)ccc1Br
",1.6248,0.868087550908,2.095042516292919
"Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2C)c1
",3.3769400000000003,0.856175234601,3.1817017219067623
"O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC[C@H](O)C1
",2.2379,0.754303379503,3.412240422950406
"CC[C@@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC
",4.7323,0.492961554377,2.848235467653028
"CC(=O)c1sc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1C
",3.92522,0.8396269299770001,2.0202620794814106
"CCOc1ccc(NC(=O)C2=NN(C)C(=O)CC2)cc1S(=O)(=O)N1CCCC1
",1.4165,0.773648423274,2.400490976615325
"Cc1ccsc1/C=N/N=c1\[n-]cnc2[nH]cnc12
",1.21982,0.560032961483,4.217380012348955
"Cc1nc(C)n([C@H]2CCCN(C(=O)CCn3cc[nH+]c3)C2)n1
",0.7643399999999999,0.8511928255310001,4.083415439095127
"[NH3+][C@@H]1C=C[C@H](C(=O)NC[C@H](O)C(=O)[O-])C1
",-3.6,0.42307508491,5.221120799104172
"COCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N(C)Cc2cc(C)on2)[C@H]3C1=O
",0.36982,0.695913994148,5.138384524976449
"CSc1nccc(Oc2cccc(F)c2)n1
",3.1299,0.597451802064,2.1527374385590345
"CCc1cccc2c(C=O)cn(CC(=O)NCCOC)c12
",1.7788,0.628347682574,2.3545906869250004
"Cc1cccc(COc2cccc(NC(=O)N(C)CCC#N)c2)c1
",3.9514,0.845169556375,2.0344943424515574
"[NH3+][C@H](c1ccc(-c2ccccc2)cc1)[C@H]1CSCCS1
",3.4852,0.918919454598,3.6062550033605145
"CCOC(=O)N1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1
",2.33138,0.852493877573,2.170538776805028
"CC(=O)c1cnc(NCCCN2CCOCC2)nc1C
",1.12182,0.629176474411,2.2615004107760535
"Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
",3.02586,0.6575395660019999,2.0400028849149443
"CCC[C@H](N[C@@H]1CC[C@H]([NH3+])C1)c1cccs1
",2.3419,0.814129991514,4.129015821200427
"CCNC(=O)CNc1ccc(C(=O)NCc2ccccc2F)cc1
",2.3037,0.7310868087010001,1.8054076908678471
"O=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)NCc1ccc(Cl)cc1
",2.6076,0.859226337235,2.5354588848127904
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)C[NH+]1CCC[C@H](C)C1
",0.61552,0.708185200453,4.5646055121257785
"CCNC(=O)C[C@@H](C[NH3+])N1CCO[C@H]2CCCC[C@@H]21
",-0.2335,0.749026069436,4.117057649465798
"C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCO[C@H](C(N)=O)C1
",0.6459999999999999,0.804115640927,4.5225078052164385
"CCC[NH2+][C@@H]1COC[C@@H]1c1nc2ccc(Cl)cc2s1
",2.4055,0.941280799025,4.24634634516433
"Cc1ccc(O[C@@H](C)C(=O)NC2CC2)c(C[NH2+]C(C)C)n1
",0.90772,0.796502498095,3.5976900111895844
"CCCOc1ccc([C@H](O)C[NH3+])cc1
",0.7507,0.742124626152,2.9860357276174145
"C[C@H]1CCCC[NH+]1Cc1ccccc1CNc1ncccc1S(N)(=O)=O
",1.2984,0.717971622797,4.054614844231426
"Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1
",5.08562,0.39050412804,2.710264826016377
"O=C1CCC[C@@H]1CCN1C(=O)CCc2cc(F)ccc21
",2.8642,0.843887145142,2.8531443723836714
"O=C([O-])[C@@H]1CSc2ccccc21
",0.6258,0.646046634775,3.454626080290998
"C[C@H]([NH3+])c1noc(C[C@H]2CCCCO2)n1
",0.4841,0.8066116517569999,3.9723095967162947
"COc1cccc(C[C@H](C(=O)c2ccc(O)cc2)c2ccccc2)c1
",4.61,0.640920879565,2.330033153249847
"Cc1nc(CCC[NH+]2CCN([C@@H](C)C(F)(F)F)CC2)cs1
",1.53542,0.895755022868,4.544212208592907
"COc1ccc(C[NH+]2CCC[C@H]([NH+]3CCCCCC3)C2)cc1OC
",0.71,0.844326223097,4.9707510248106495
"CCCc1nn(C)c2c1nc(CCl)n2CC(=O)NCC
",1.5972,0.8310162973109999,2.9163269842026267
"C[NH2+][C@@H]1c2cc(OC)ccc2C[C@@H]1Sc1ccccc1C
",2.95492,0.930388798952,3.7454415115824697
"CCC[C@H](C)NC(=O)C[NH+]1CC(n2cc(C(=O)[O-])nn2)C1
",-2.614,0.604186856167,4.5290503350762235
"C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1ccc([N+](=O)[O-])n1)c1ccccc1
",2.9210000000000003,0.468325424133,2.5958599248983703
"C[NH2+][C@@H](Cc1nccs1)c1ccccc1F
",1.7592,0.8687851359100001,3.7046017134917713
"CNC(=O)CSc1nc2sc3c(c2c(=O)n1CCC(C)C)CC[C@H](C)C3
",3.467,0.589844400751,2.9612517911522502
"O=C(c1ccccc1)[C@H](c1ccccc1)[C@@H](C(=O)[O-])c1ccccc1
",3.1868,0.643154343002,2.9163710504038662
"CC(C)c1ccc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C(C)C)c1
",3.2597,0.65016719818,2.484406954252393
"C[C@H]1CN(C(=O)c2cc3ccoc3n2[C@H](C)c2ccccc2)CCN1C(=O)C(C)(C)C
",4.5626,0.595362349935,3.525125083124792
"C[C@@H](Oc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cn1)c1ccccc1
",3.7626,0.604048438114,2.774553327433773
"O=C1OC[C@H](C(F)(F)F)O1
",1.0841,0.498632698312,3.796465928719132
"COc1ccc([C@@H](C)Nc2cncc(-n3ccnc3C)n2)cc1OC
",3.16102,0.733064595828,2.8790880015705405
"COc1cc(C)ccc1NC(=O)[C@H](C)NC(=O)Nc1ccccc1
",3.15232,0.778174249336,2.1489030390884825
"Cc1ccc(C[C@H](C)[NH2+][C@@H]2CCO[C@]3(CCSC3)C2)s1
",2.60562,0.9220148175799998,5.380293708414764
"CCC[C@H](C)C[C@@H]([NH2+]CC)c1ncc[nH]1
",1.8604,0.7132840424779999,4.574384526437735
"C[C@H](O)CNC(=O)[C@H]1CC[C@H](C[NH3+])O1
",-1.7271,0.538534821709,4.319070128340574
"O=C1O[C@@]2(c3ccccc31)[C@@H](c1ccccc1)CC(=O)N2Cc1ccccc1
",4.2261,0.623438758002,3.616375692473412
"C=C(C)C[NH+](CC)Cc1cc([N+](=O)[O-])cc2c1OCOC2
",1.4422,0.494486839518,4.3166100865769925
"COC(=O)[C@@H](C)C[NH+](C)Cc1cc(C)oc1C
",0.72024,0.7845980396600001,4.4131298576062425
"NS(=O)(=O)c1ccc(OCC[NH+]2CCOc3ccccc3C2)cc1
",0.1903,0.827603742952,3.6011860421334583
"C[C@H]1C[C@@H]1C(=O)NCC1(c2ccc(F)cc2F)CC1
",2.7686,0.885708221718,3.0760204545843197
"CCc1cccc(C)c1NC(=O)CCC(=O)N(CC)CC
",3.14452,0.8269548077069999,1.9797764139544345
"COC(=O)[C@@]1(N)CC[C@@H](Oc2ccc(C)cc2OC)C1
",1.80542,0.856992140731,3.163208162066216
"O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCc2n[nH]cc2C1
",3.6398,0.6831222144589999,2.963145242063936
"CC[C@@H](C)NC(=O)c1cccc(NC(=O)C[NH+]2CCCCCC2)c1
",1.6123,0.747531313004,3.567268454094897
"O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)NC(C1CC1)C1CC1
",0.8437,0.743178525051,4.472678336046451
"COC(=O)c1cc([C@@H]2NC(=O)c3c(Cl)cccc3N2)oc1C
",2.88212,0.82503269943,3.167220122935876
"CCC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)[O-]
",2.651,0.806774804518,2.580438299509177
"N#Cc1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1
",2.65538,0.869108850782,1.8753358140234635
"CC(C)n1nnnc1COc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1
",2.6393,0.499323495025,2.3798110753673796
"Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccco1
",1.95774,0.639193012342,2.5341270831360685
"CCc1nn(C)cc1C[NH2+][C@H]1CC(=O)N(Cc2ccccc2)[C@H]1C
",1.2355,0.878014839322,4.0427495639186
"Cn1cnc2c(N3CC[NH2+]CC3)nccc21
",-0.6483,0.721553909882,3.8289628779669904
"Cc1nc(C)c(C(=O)N[C@@H](c2ccccc2)[C@@H]2C[C@@H]2C)o1
",3.41854,0.916527462966,3.378808648212531
"Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccnc1
",3.9147,0.642470716743,2.176989914399828
"C=Cn1cc(C[NH+]2CCC[C@@H](CNC(=O)C=C(C)C)C2)cn1
",0.8609,0.777969930077,5.0350763599995885
"CC(C)CS(=O)(=O)[N-]c1ccc(Cl)cc1F
",3.4701,0.8178157303470001,3.5252814423812997
"CC(C)(C)[C@@H](C#N)NC(=O)c1cccc(-n2cccc2)c1
",3.14538,0.926398795472,2.969763667478849
"Cn1cc[nH+]c1N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",-0.0501,0.771483440004,4.841873896067781
"NC(=O)[C@@H]1COCCN1C(=O)c1ccc(-n2ccnn2)cc1
",-0.4064,0.8610756624860001,2.9228330215127087
"Cc1nnc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)s1
",1.40522,0.783365996433,2.3795147820119973
"C[C@H]1CC[C@H](CCC(=O)O[C@@H](C)c2ccccc2N(C)C)O1
",3.7045,0.730216164244,3.4961032695172762
"Cc1cscc1C(=O)N[C@H]1CCN(C(=O)CCc2ccccc2)C1
",3.02002,0.8981233051109999,2.6975579484879724
"CCc1cc2c(=O)[nH]c(-c3cccc(C(=O)NCc4ccco4)c3)nc2s1
",3.737,0.5370147404819999,2.419364423376484
"CC(C)S(=O)(=O)CCC[NH+]1CC[C@H](C)[C@@H](O)C1
",-0.5147,0.730731206978,5.148789646756197
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",1.6887,0.8643345025,3.036182017567828
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",2.644,0.893148496868,3.1727776795157663
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",4.6676199999999985,0.7944758584639999,2.745808153249847
"CCn1c(C)c(C(=O)N2[C@@H](C)COC[C@H]2C)c2cc(OC)ccc21
",3.22762,0.8541868161489999,3.2722188769585028
"Cc1cnc(CNC(=O)c2cc(-c3ccccc3)on2)cn1
",2.37002,0.7991842075550001,2.1740757610329102
"CCO[C@@H](C)c1noc(CNC(=O)N2CCCC[C@@H]2C)n1
",2.2511,0.903076992403,3.3011807423517023
"Cc1ccc(Cl)c2c1NC(=O)/C2=N\NC(=O)C1CCCCC1
",3.00112,0.8140469900409999,2.627817153712812
"CCOC(=O)c1c(NC(=O)[C@H](Br)CC)sc2c1CCCCC2
",4.3057,0.445583501458,2.7791215100733293
"CCOC(=O)C[C@@H](C)[C@H]1CCCN(c2ncnc3nc(N)ccc23)C1
",2.4127,0.833167094166,3.383969073155764
"Cc1nnc2ccc(Nc3ccc4c(c3)N(C)C(=O)CO4)nn12
",1.53152,0.7797564769419999,2.597128584162645
"CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1
",4.5026,0.68090801273,2.008699772315809
"C[C@H](NC(=O)[C@@H]1CC(=O)N(C2CC2)C1)C12CC3CC(CC(C3)C1)C2
",2.7184,0.8573693218549999,4.417525452275259
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",3.97754,0.622739421721,2.3392943042314016
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",2.5083,0.80510496307,2.7052588835291456
"CCCCc1ccc2c(N)c(C#N)sc2n1
",3.09278,0.8714834191580001,2.6794377061175627
"Cc1ccc(OCCC(N)=O)c(C[NH2+]C2CC2)n1
",-0.12997999999999998,0.729171024005,3.4316815798380684
"Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@H](C)C(=O)NC3CCCCC3)CC1)O2
",3.54892,0.8042257539040001,3.785146442771652
"C/C(=C/C(=O)NCc1nnc(C)n1C)c1cccc(C(F)(F)F)c1
",2.86202,0.8657590897040001,2.497731265528481
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",3.39134,0.7382026223100001,2.7959541264175254
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",4.76384,0.442455712829,2.8858014694819687
"COc1ccccc1NC(=O)[C@@H](C)NC(=O)c1ccccc1
",2.4522,0.8903070889139999,1.9425701005626923
"COc1ccc(N2C[C@@H](C(=O)Nc3nnc(C4CCC4)s3)CC2=O)cc1
",2.8058,0.866786443243,2.6709171757676358
"O=C(NCCOCC(F)(F)F)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",3.074,0.774976650565,3.0810440856636667
"O=C(CS[C@H]1N=Nc2nc3ccccc3n21)Nc1ccc2ccccc2c1
",5.1148,0.518523407451,3.094302109680457
"COc1cc(CNn2nnnc2N)cc(Br)c1OC
",0.7787,0.849678577895,2.6784959681979568
"CCn1ccnc(Nc2ccc(N[C@H](C)c3ccccc3)cc2)c1=O
",4.1799,0.682060310623,2.5293946917113868
"CC1CC[NH+](Cc2ccc(NC(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)cc2)CC1
",2.8476,0.470185954952,3.2608521910699872
"O=C(CN1CC[NH+](CC2CCCCC2)CC1)NCC(=O)c1ccccc1
",0.7663,0.7198811971060001,3.153372202014268
"CC(=O)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1
",2.9433,0.639147069198,2.40719580602304
"C[C@H]([NH2+]Cc1ccc(Cl)nc1)c1cccc([N-]S(C)(=O)=O)c1
",2.5244,0.820042275431,4.5183437042725725
"CC(C)Oc1ccc([C@@H](C)Nc2cc(C(F)(F)F)nc3ncnn23)cc1
",4.1034,0.709642917595,3.006549868075327
"O=C(Nc1ccc(Cl)c2ncsc12)c1ccco1
",3.795,0.752218256062,2.3900689762877723
"C[NH2+][C@H]1CCN(CCOc2ccccc2)[C@H](C)[C@H]1C
",1.3575,0.8782966081870001,3.957096111004259
"Cc1nc2ccc(N(C)C(=O)Cc3ccc[nH]3)cc2s1
",3.13832,0.7925815853779999,2.653684216444068
"NC(=O)C1CCN(C(=O)Cn2nc(-c3cccs3)ccc2=O)CC1
",0.6957,0.896081961881,2.2965104057999706
"COCCc1noc(CN(C)Cc2c(F)cccc2F)n1
",2.1687,0.78626300312,2.420446749506484
"CC[C@@H](NC(=O)CN1CCCCCC1=O)c1ccc(C)c(F)c1
",3.10402,0.894597974764,2.583704141970117
"CCN(Cc1ccc(Cl)s1)C(=O)Cc1csc([N-]S(C)(=O)=O)n1
",3.414,0.7078005088789999,3.4104892235232835
"CN(Cc1ccccc1O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1
",3.4534,0.631116522534,2.5336069617358685
"C[C@@]1(CO)CCC[C@@H]1NC(=O)NCc1ccc2c(c1)OCO2
",1.7656,0.797617820818,3.2932011384469484
"[NH3+][C@@]1(C(=O)[O-])CC[C@H](Sc2cccs2)C1
",0.1233,0.841494602822,4.971920790173998
"CN([C@@H]1CCC[C@@H]1S(C)(=O)=O)S(=O)(=O)c1ccc(F)cc1F
",1.551,0.830971454437,3.3262793119975362
"CSC[C@H](C)C(=O)Nc1ccc(F)c(NC(C)=O)c1
",2.7217,0.869532913671,2.543908575529848
"COc1cc(Br)c([C@@H]2CC[NH2+][C@H]2C(=O)[O-])cc1OC
",-0.3645,0.8476534977869999,4.400617722248784
"CCO[C@@H]1C[C@H](NC(=O)CCn2cnc3c(C)cccc3c2=O)C12CCCCC2
",3.33912,0.7964801334039999,3.849423001292462
"CC(=O)N(C)c1cccc(NC(=O)Cc2ccon2)c1
",1.8385,0.928012369482,2.3740902459408884
"Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
",3.75142,0.27783580638300004,2.7148831449662616
"COC(=O)c1ccc(CSc2nnc(N)n2C(C)C)o1
",2.1131,0.668960813069,2.528372858328501
"O=C(Nc1nc2c(s1)COCC2)N[C@@H](CCCO)c1ccccc1
",2.8511,0.744738379586,2.9992290617225628
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(CCC[NH+](C)C)c1nc2ccc(Br)cc2s1
",3.1549,0.5680061379670001,4.013480113933741
"CC1(C)C[C@@]([NH2+]CCN=[N+]=[N-])(C(=O)[O-])C(C)(C)O1
",-0.6737,0.317272005771,5.2845037669603725
"CCN1CCO[C@H](C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)C1
",2.9934,0.8729026509360001,3.188591702577781
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",2.69082,0.611257082161,3.2921048669213384
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",1.32122,0.86573916371,3.8351334267503567
"C[C@H](CC(=O)Nc1nc(-c2ccccc2F)cs1)NC(=O)C1CCCC1
",3.9727,0.774591482081,2.5943105229609813
"C[C@H](Sc1ccccc1Cl)C(=O)N[C@H](CO)c1ccco1
",3.2634,0.787005731757,3.064174484203071
"C[C@H](CCc1cccc(F)c1)C(=O)N1CCCC[C@@H]1CC(N)=O
",2.6509,0.8724464792669999,2.95910021220106
"O[C@]1(C[NH2+][C@H]2CCc3c(Br)cccc32)CCSC1
",1.8678,0.894003663975,4.712109056787186
"O=C1NCC[NH+](CC2CCCCC2)[C@H]1CC(=O)N1CCCCO1
",-0.1059,0.7821478465039999,4.596982061368681
"N#C/C(=C/c1ccc(OCc2ccccc2F)cc1)C(=O)NCc1ccccc1
",4.6280800000000015,0.454680674896,2.015271514927818
"CCN(Cc1ccoc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1
",3.3672,0.897210999781,3.0804480815698607
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",3.7727,0.8363856230239999,2.7158232874967894
"CCn1c(NNC(=O)[C@]2(C)CC2(Cl)Cl)nc2ccccc2c1=O
",2.4434,0.6523643094899999,3.030517781858453
"Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C\c2nc3ccccc3n2C)SC1=S
",2.65102,0.488020660769,2.881309319810592
"C[C@@H]1CCC[C@@H](CNC(=O)c2ccc(C(=O)N(C)C)cc2)C1
",2.9445,0.920844776496,2.64296312727779
"C[C@@H]1CN(CCC2([NH3+])CCC2)C[C@@H](C)S1
",1.3669,0.8007456571430001,4.434199696633394
"COC(=O)[C@]1([NH3+])CCC[C@@H](SC2COC2)C1
",0.2147,0.741264114867,4.677896786079053
"Cc1noc(CS(=O)(=O)Cc2ccc(F)cc2Cl)n1
",2.28552,0.867770712514,2.4531374050629786
"Cc1cc(N(C)C)cc(C)c1NC(=O)N1CC[C@H](C)[C@@H](O)C1
",2.6040400000000004,0.880375801268,3.1265006355600056
"CC(C)[C@@H](C)CC(=O)N[C@H](C)C(C)(C)C[NH+](C)C
",1.344,0.716756742881,4.5166356248345245
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",0.96074,0.8536915230040001,4.299519979188196
"Cc1ccccc1[C@@H](C)CC(=O)Nc1cn(C)nc1-c1ccccc1
",4.527819999999998,0.712915685644,2.590969041657214
"CC(C)N1C[C@H](C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)CC1=O
",1.7364,0.628406372196,2.857870140643642
"C[NH+](CCn1cnnc1)Cc1cccc2[nH]ccc12
",0.4743,0.711523453069,4.133711355103216
"CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])CC2=O)cc1
",3.1574,0.601286715602,2.5161443433926736
"CCCn1c(=S)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O
",4.39859,0.626902934258,2.402188739871552
"Cc1cc(N)ccc1C(=O)OC[C@@H]1CSc2ccccc21
",3.62352,0.6765566087379999,2.895318229813068
"CCc1noc(CC)c1CC(=O)N1CCN([C@H](C)C(=O)NC2CC2)CC1
",1.1532,0.7972304093070001,3.0289710219214814
"O=C(NC1CCC(O)CC1)[C@@H]1COc2ccccc2O1
",1.2461,0.863457424456,2.6577750997325467
"CC[C@H](C)[C@@H](C)NC(=O)c1ccc(C[NH3+])o1
",1.1859,0.799551544368,3.707392931793804
"CC[NH2+][C@@H]1CC[C@H](N2CCOCC2(C)C)C1
",0.6016,0.7792605408230001,4.7139779049601715
"CCOC[C@H]1CCCN(C(=O)c2cccc(N3CCCNC3=O)c2)C1
",2.495,0.890823448582,2.771217768634463
"Cc1ccc(/C=C/C(=O)N[C@H](C)C[C@H](O)c2cccs2)o1
",3.29112,0.791208741248,3.305090520708939
"Cc1ccc(NC(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)c(F)c1
",0.55312,0.8650708091320001,3.3596258351898993
"CC(C)CC(=O)N[C@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.7356,0.701040153776,2.722178127306901
"CCNC(=O)NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2c1cc(C2CCCCC2)nn1C
",1.5476,0.7389687619840001,5.487441669642929
"Cc1ccc(F)cc1NC(=O)[C@@H](C)S(=O)(=O)c1nc(C)c(C)n1CC(C)C
",3.40436,0.796478777147,3.0514155983045086
"Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1cc(COc3cccc(F)c3)[nH]n1)C2
",1.67552,0.7340503995029999,2.8125205672326263
"Brc1ccccc1C[NH2+]C[C@@H]1COc2ccccc2O1
",2.3525,0.931870868872,3.4501435077710303
"C[C@H]1CSCCN1[C@@](C)(C[NH3+])C1(C)CC1
",1.2244,0.7983297919429999,4.959378317646527
"CC[C@@H](NC(=O)[C@@H](CC)Oc1ccccc1Cl)C(=O)N1CCOCC1
",2.251,0.802955069811,2.9106857207335395
"Cc1ccnc(Nc2ncnc(Nc3nc(C)c(C)s3)c2N)c1
",3.32276,0.6631486336069999,2.5473556309619987
"CC(C)CN1CCO[C@H](CNC(=O)C(C)(C)N2CC[NH+](C)CC2)C1
",-0.9317,0.687512432722,4.147958252531754
"CC(=O)c1cc(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)n(C)c1
",-0.745,0.752690350993,3.680149973120932
"CCOc1cccc(N[C@@H]2CCOC3(CCOCC3)C2)c1
",3.2254,0.909947655267,3.376269365248554
"CCCCNC(=O)C(=O)Nc1cc(Cl)ccc1OC
",2.2034,0.645176760545,1.7666743873114985
"Cc1cccc(C(=O)Nc2ccnc(-c3ccccc3)n2)c1F
",3.84342,0.7743353986310001,1.996822290456352
"CCOC(=O)C1(C(=O)Nc2cnc(-c3ccccc3)s2)CC1
",3.0919,0.671232106153,2.5465871288989157
"C[C@H]([NH2+][C@H](C)C[C@@H](O)c1cccs1)c1cccnc1
",2.2797,0.8524587692800001,4.1964781622863105
"C#CCN(Cc1ccccc1Cl)C1CCCC1
",3.7178,0.712722596566,2.2762028455768206
"O=C(Cc1cc2c(cc1Cl)OCCO2)N1CCC[C@](O)(CO)C1
",0.9995,0.869266181886,3.039700358686092
"CSC(C)(C)CNC(=O)C(=O)Nc1cc(Cl)ccc1Cl
",3.1897,0.8188875245589999,2.4749096996004347
"O/N=C1\CCN(CCSc2ccccc2)c2ccccc21
",3.8673,0.511678619998,2.3592555311021446
"COc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
",5.55114,0.637443012979,3.1975578203083033
"CC[C@H]1CN(C(=O)CCc2nc(C(C)(C)C)no2)CC[C@@H]1c1ccccc1
",4.342,0.753492139577,3.163799521004517
"COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21
",3.92172,0.587433089482,3.2854436973862384
"CCN(C(=O)c1sccc1C)[C@@H]1CCCC[C@H]1C
",4.09732,0.775362546585,3.1595620863729863
"CC(C)n1nc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c2ccccc2c1=O
",4.5644,0.4674101418,2.8306890893462797
"Cc1ccc(C(=O)OCC(=O)N(C)C)cc1C
",1.54844,0.753562506631,1.7215558126097859
"O=C(CCC[NH2+][C@@H]1CCC[C@H]1Cc1ccccc1)N1Cc2ccccc2C1
",3.2838,0.740481186152,3.6632994299114
"CCOc1cccc(C[NH+]2CC[C@@H](c3ccccc3OC)C2)c1O
",2.3719,0.856112224977,3.8745792904580463
"CC[C@@H](C#N)OC(=O)[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1
",2.91528,0.79956226999,3.550173827578277
"COc1cc(C(=O)[O-])cc(-c2cccc(N)c2)c1
",1.3079,0.8324722522300001,2.3628443490688387
"COC(=O)c1ccc2c(=O)n([C@H]3CCCC[C@H]3C)c(=S)[nH]c2c1
",3.59689,0.657152352455,3.0702329045087517
"Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@@]4(CN(C)C(=O)O4)C3)[nH]c12
",3.14996,0.842770574691,3.778404862071609
"O=C(NCCS(=O)(=O)NC1CCCC1)c1ccc(F)cc1
",1.4175,0.842242057711,1.9662248459862768
"c1cc(COc2ccc(C[NH2+]C[C@@H]3CN4CCCC[C@@H]4CO3)cc2)ccn1
",1.9773,0.816300114846,3.752141716236186
"O=C([O-])c1cc(=O)[nH]c2c(Br)cccc12
",0.6541,0.8390185483020001,2.84414550154313
"C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)CC(=O)N1CCOCC1
",1.6746,0.8485491028129999,2.801876664826329
"COC(=O)C[C@H](C)COCc1ccccc1
",2.4024,0.6934352903450001,2.2879100078061523
"CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)c(C)n(C)c1C
",3.16646,0.657226231525,2.367272617727501
"CCOC(=O)C1CC[NH+]([C@@H](c2ccccc2)c2sc3nc(CC)nn3c2O)CC1
",2.0062,0.605222313583,4.010571143506387
"CC(C)C[C@H](CNC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)C(=O)[O-]
",1.5225,0.7870824247949999,3.85424631874358
"C[C@H](C(=O)c1cccnc1)c1ccccn1
",2.463,0.733396187123,2.5750625830569884
"NS(=O)(=O)c1cccc(CNC(=O)CC2CCC2)c1
",1.1404,0.859167098715,1.9234234997375343
"CC(=O)Nc1cccc(Nc2nnc(SCC(=O)c3ccc(C)cc3C)s2)c1
",4.83194,0.408344712341,2.2243569117512703
"CC[C@@H](CSC)NC(=O)NC1CCN(C(=O)CC(C)C)CC1
",2.4643,0.75363916115,2.9311941204138083
"O=S(=O)(c1ccccc1F)N1CCc2[nH]cnc2C1
",1.2958,0.912145965451,2.5289848409604154
"O=C(NCCSc1ccc(Br)cc1)Nc1ccccc1F
",4.502,0.575627813891,1.884994389662939
"CCOC(=O)CC[C@H](C)NC(=O)c1nc2nc(C)cc(C)n2n1
",1.20274,0.8132228341300001,2.8871329537833006
"C[C@H](NC(N)=O)C(=O)N1CC=C(c2ccccc2Cl)CC1
",2.0125,0.9005244173379999,2.7631241449324304
"Cc1n[nH]c2cc(NC(=O)c3cccc(-n4nc([O-])ccc4=O)c3)ccc12
",1.74312,0.581649423076,2.769701786013845
"N#Cc1ccc(C[NH+](CC2CC[NH2+]CC2)C2CC2)c(F)c1
",0.21808,0.819792970091,5.065952075966912
"CCOC(=O)[C@@H]1CCCN(C(=O)NCc2ccc(Cn3ccccc3=O)cc2)C1
",2.3813,0.7596431675859999,2.615117390030946
"CC(C)[C@H](C[NH+](C)C)NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",-0.5375,0.6014349554339999,4.923593546901697
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",3.3794,0.794767319125,2.5345164769160657
"N#Cc1cccc(C[NH2+][C@H]2c3ccccc3C[C@H]2O)c1
",1.27998,0.8880659978219999,3.8511080897247623
"C[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(F)c(F)c1F
",1.8492,0.667865516924,3.3661286600579916
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",1.65522,0.6720594598530001,2.674652587955986
"Cc1ccc(Oc2ccc(NC(=O)C(=O)N[C@H]3C[C@H]3C)cc2)cc1
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"CC(C)N(C)C(=O)C1CCN(Cc2cnc(C3CCC3)s2)CC1
",3.4894,0.807943724091,2.5489065998969096
"CN(C)c1cccc2c(S(=O)(=O)N[C@H](CO)C(=O)[O-])cccc12
",-0.7051,0.752688001583,3.0310582285085768
"O=C(COC(=O)c1ccc(Br)o1)Nc1nc2c(F)c(F)c(F)cc2s1
",3.8646,0.48151419472,2.5687723064107555
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",1.4104,0.8079062429189999,1.8552467441276812
"C[NH+](C)C[C@@](C)(O)C[NH2+][C@H]1CCc2cc(Br)ccc21
",-0.1047,0.715046414588,5.1516570713612095
"COc1cc(C)nc(NCc2ccccc2)n1
",2.40572,0.874348879332,1.8521262364716389
"CSC1(C[NH2+][C@H]2c3cccc(F)c3CC[C@H]2C)CCOCC1
",2.9247,0.913304194358,4.502678061523872
"CCOC(=O)C1CCN(c2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])CC1
",4.1098,0.319228790302,2.3874368064546023
"O=C(c1ccc(F)cc1)[C@H]1CCC[NH+](Cc2ccc(O)cc2O)C1
",1.9147,0.7552001865469999,3.960533953058873
"CCOC(=O)N(C)c1ccc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
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",2.6849,0.913389541166,2.5227753397923216
"CC[C@@H](C)n1ccc(C[C@H]([NH3+])c2cncc(Br)c2)n1
",2.5373,0.917134504077,3.983752683731423
"Nc1c(C(=O)[C@H]2CCCN2C(=O)c2cccnc2)cnn1-c1ccccc1
",2.337,0.720798836171,2.7555426422248352
"CC[C@@H]([NH2+]CC(C)(C)N1CCS(=O)CC1)c1cnn(C)c1
",0.2775,0.839949990264,4.544190723181767
"CC[NH2+][C@H]1CC[C@@H](N2CCN(S(C)(=O)=O)CC2)C1
",-0.932,0.756953437208,4.143209470988372
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",1.1739,0.7474199116850001,3.9991053503428784
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",3.83938,0.647364876718,2.44338703184215
"C[C@H](NC(=O)[C@@H](C)N1CCN(CC(N)=O)CC1)c1ccc(F)cc1
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",1.81512,0.6065074318670001,2.5801226965919177
"OCc1cc(Cl)ccc1OC(F)(F)F
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"CC(=O)N(c1nnc(SCc2c(C)noc2C)s1)C1CC1
",2.95054,0.616005103989,2.721018951997156
"COc1cc(CNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)ccn1
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"CS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1
",2.9958,0.937952503977,1.5470959352515763
"C[C@H](c1ccccc1F)N(C(=O)NCc1ccc(C#N)cc1F)C1CC1
",4.27168,0.8351325934199999,2.882588329613789
"Cc1ccsc1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1
",5.14722,0.688397017216,2.347587050452168
"Cc1ccc(N2CCC[C@H](NC(=O)c3cnn(C(C)C)c3C)C2=O)cc1
",3.00624,0.908048499911,2.800355637306096
"Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](C)(O4)[C@@H]3C2=O)c(C)c1
",2.13634,0.587894993411,4.303233109098127
"CN(C)c1ccc(CNC(=O)CN2CCCC3(C2)OCCO3)cc1
",1.2077,0.8883801563279999,2.893731861531452
"C[NH2+][C@H](c1cc(C)ccc1C)[C@@H]1CN(C)CCO1
",0.86834,0.874361579884,4.0422405479114465
"C[C@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)C[C@H](C)O1
",4.3831,0.627383641689,3.8155114451501615
"Cc1nnc(CN(C)C(=O)NCc2ccc(F)c(Cl)c2)n1C
",2.25762,0.939575695505,2.3375448956482945
"CCN(C(=O)Nc1cccc(C)c1C)C1CCCCC1
",4.48994,0.8273544039849999,1.9836929931936336
"COc1cc(C)ccc1NC(=O)C(=O)N1C[C@H](C)O[C@@H](C)C1
",1.57792,0.84998893884,2.886786632952443
"CC(=O)N1CCC[C@@H]1c1cncc(CCC(=O)N(C)C)n1
",1.1808,0.845286223327,3.093309556073013
"CCOC(=O)[C@H]1CCCN(CN2CCCCC2=O)C1
",1.2315,0.728258245067,2.6960802195720817
"CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2nc(-c3ccc(C)cc3)cs2)C1
",1.91502,0.746272023188,3.867085661180132
"CN(C)/C=C(/Cl)C=[N+](C)C
",0.9711,0.438573718543,4.072390597444743
"C#CCn1c(CCCNC(=O)c2ccc(Br)cc2)nc2ccccc21
",3.7946,0.4937714633300001,2.1636223900227947
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(F)cc2C)C1
",2.26862,0.816365235649,3.492407477297266
"CSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(C)(C)C2)c1
",2.5677,0.486138494129,2.5282954422945174
"Cn1cc(COC(=O)c2cc(C#N)cn2C)cn1
",0.98728,0.765258722368,2.6772351182996057
"O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
",4.9689,0.644030518949,2.0423099929967368
"C[C@H](N[C@H](C(N)=O)c1ccccc1)c1nc2ccccc2n1C(F)F
",3.3086,0.7077953941590001,3.064526380074197
"CC(C)(C)N(CC(=O)[O-])c1cccc(C#N)n1
",0.30808,0.766109559576,3.4126204279944035
"Cc1ccc2c(NC(=O)c3ccc(F)cc3)ccnc2c1C
",4.2430400000000015,0.7367387860310001,1.8410094614051185
"COc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)Nc1ccccc1
",3.0094,0.646290526238,2.1988026996624233
"C=CCOc1ccc(C(=O)N[C@H]2CC[C@@H](SC)C2)cc1
",3.2653,0.804075510979,3.004572755367652
"C1=CC[C@H]2C[NH+](Cc3cccc(-n4cccn4)c3)C[C@H]2C1
",1.8532,0.8574367293240001,4.568671740292865
"COc1ccccc1C[C@H]1CCCN1C(=O)C(=O)Nc1cc(C(C)(C)C)on1
",3.1529,0.806208957376,3.000924816765454
"CSCC[C@@H](C)N(C)C(=O)c1oc(C)nc1C
",2.50504,0.810788301938,3.3810927296829916
"CN(C(=O)N(CC(=O)[O-])C(C)(C)C)C1CCCCCC1
",1.6114,0.745648635477,3.0018890900213364
"O=C(C[NH+]1CCC[C@H]1CO)NCc1ccccc1F
",-0.5185,0.6992035105709999,4.201516834674819
"C#CCn1/c(=N/C(=O)c2ccccc2F)sc2ccc([N+](=O)[O-])cc21
",3.1244,0.405951074061,2.572630137275544
"Cc1n[nH]c2ncc(NC(=O)NCCc3cccc([N+](=O)[O-])c3)cc12
",2.53872,0.485006293262,2.4412037822221464
"COCCCN1CCC[NH+](Cc2ccc(C#N)cc2)CC1
",0.68538,0.7967957028579999,3.817286666130848
"Cc1ccccc1[C@@H]1CCCN1C(=O)NC[C@@H](C)C(=O)OC(C)C
",3.4292199999999995,0.8231623360539999,2.9939006951403204
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCCOC2=O)cc1
",2.0106,0.8196767776170001,3.1362294464081044
"CNC(=O)[C@H](C)N(c1ccc(C[NH3+])cc1)C1CC1
",0.5318,0.814130293594,3.6142993446349787
"COc1cccc([C@H]2Nc3c(F)cc(Br)cc3[C@@H]3C=CC[C@@H]23)c1OC
",5.4319,0.671024879887,3.5297291006589133
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",0.9473,0.8960152183650001,3.3151160504038675
"NS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@@H]2C2CCCCC2)cc1
",2.8379,0.8660769890109999,2.562646831473033
"O=C(CCNC(=O)c1cncc2cnccc12)Nc1ccc(F)cc1
",2.5275,0.7474668176189999,2.1138608515612582
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",3.85514,0.753863433542,3.3512904791062894
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",3.31492,0.761655491013,2.422203182864873
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",4.3677,0.542482550725,2.702666082454192
"C[NH+](CCNCc1cc(C#N)cs1)C1CCCC1
",1.16668,0.766732287881,4.300336544248551
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"CC(=O)C1=C(C)Oc2ncn3nc(-c4cccs4)nc3c2[C@@H]1c1ccco1
",3.8331,0.521916924307,3.4672367250650726
"COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccc(F)cc1
",3.7372,0.8005173869760001,2.119984713966458
"CC[NH+]1CCC[C@@H]1CN1C[C@H](C(=O)NCc2ccc(C(N)=O)o2)CC1=O
",-1.0896,0.601623605654,4.486690215074769
"CCc1ccc([C@@H](CO)NC(=O)c2cnn(-c3ccccc3)c2C)cc1
",3.2065200000000003,0.7071948308580001,2.4773666560171144
"CCn1cc(C(=O)N(C)C[C@@H]2CCCO2)cn1
",1.154,0.7989969087000001,2.8111715758368376
"CC1(C)CCC[C@H]1NS(=O)(=O)CC[C@H]1CCCC[NH2+]1
",0.9905,0.80392949936,4.707721043673367
"Cc1cc2oc(=O)cc(CSCC(=O)N(C)Cc3ccc(F)cc3)c2cc1C
",4.44074,0.5504211197519999,2.3180389056094075
"CCC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
",2.7458400000000003,0.687834055273,2.064927830958485
"CC(C)[NH2+]C[C@@H](C)C(=O)OC(C)(C)C
",0.936,0.69952038983,4.000816184084024
"CC(=O)c1cccc(N[C@H](C)C(=O)Nc2c(F)cccc2F)c1
",3.6065,0.807184690688,2.3788318548822023
"CC[C@@H](NC(=O)Nc1ccc(N(C)C)cc1C)c1nc(-c2ccccc2)c[nH]1
",4.72392,0.5559189987300001,2.977126194939373
"O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccncc1
",0.3695,0.5606817457609999,2.6623030633949245
"O=C(/C=C/c1c(F)cccc1F)NNC(=O)Cn1nnc(-c2ccccc2)n1
",1.4791,0.517574872966,2.4217144677395868
"CC1(C)C(C(=O)N2C[C@@H]3C[NH2+]C[C@@H]3C2)C1(C)C
",0.3202,0.716577908202,4.678754472990859
"Cc1ccccc1Cn1nc(C)c(NC(=O)c2cccc(C#N)c2)c1C
",3.98064,0.750895138268,2.0817388677566004
"CC(C)(C)C(=O)NCCC(=O)NCc1cc(Cl)c2c(c1)OCCO2
",2.2798,0.851732778679,2.31519993685715
"C[NH2+][C@H](CN(C)CCS(C)(=O)=O)c1ccccc1
",-0.1027,0.7763978016840001,3.615525718261353
"O=C1NC2(CCOCC2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
",2.5944,0.846482116718,2.772030394089469
"C=C[C@H](CC(=O)Nc1cc(C)nn1-c1ccc(C)nn1)c1ccccc1
",3.57754,0.674913651256,3.0591371341875933
"O=C(NCc1ccncc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.0216,0.681752727209,2.0190204669458733
"N#Cc1cc(Nc2ccc3nnnn3n2)ccc1N1CCC(O)CC1
",1.09568,0.739916053601,2.738820888442186
"CC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1
",3.9255,0.813188291528,1.7765740627312765
"C[C@H]1CCC[C@H](CCNC(=O)c2nc(C(C)(C)C)n[nH]2)C1
",3.0484,0.8854687447149999,3.4417669492482545
"CCN[C@]1(C(=O)OC)CC[C@H](Sc2ccccc2Cl)C1
",3.5059,0.825220259016,3.4885619832450363
"C[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1
",3.1418,0.82096579094,2.478194126100526
"O=C1NC(=O)[C@]2(CCN(C(=O)[C@H]3CCCS3)C2)N1
",-0.3075,0.662767374216,4.285835709328544
"C[C@@H]1C[C@H]([NH2+][C@@H]2CCCOC2)CS1
",0.6228,0.7234198580619999,5.383060061888028
"Cc1noc(C)c1CC(=O)[C@H](C#N)c1nc(C(C)C)cs1
",3.29032,0.831865379242,3.3290333310276425
"CC1CCC(Nc2ccc(C(N)=O)nn2)(C(=O)[O-])CC1
",-0.3138,0.805487271559,3.175846704482348
"COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1
",3.92362,0.7207881861100001,2.546357648141996
"O=C(NCC[NH+]1CC[C@H](c2ccccc2)C1)c1cn(Cc2ccc(F)cc2)nn1
",1.2677,0.64179172954,3.834399871495057
"CC(C)[C@H]1C(=O)NCCN1C(=O)CCNC(=O)c1n[nH]c2ccccc12
",0.6658,0.743828711788,2.9721089565895533
"Cc1nc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)nc2cc(S(C)(=O)=O)ccc12
",3.5279199999999995,0.5961456175159999,2.335121742395936
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",2.54624,0.840061743159,4.4475792962132825
"COc1ccccc1NC(=O)[C@H](C)N1C(=O)N[C@]2(CCCc3sccc32)C1=O
",2.8673,0.768298531672,3.6234082048822747
"Cc1oc2cc3c(cc2c1C)[C@@H](C)[C@H](CCC(=O)NC1=CC2=CC=N[C@@H]2C=C1)C(=O)O3
",4.41784,0.565728593059,4.485085544741813
"C[C@@H](Cc1ccc(Cl)cc1)[NH2+][C@H](C)C[C@@H]1CCC[NH2+]1
",1.3388,0.7983050214280001,5.043590982799131
"COc1ccc([C@H]2N[C@@H](C(=O)[O-])CC3=c4ccccc4=[NH+][C@@H]32)cc1Cn1cc([N+](=O)[O-])cn1
",-2.0656,0.34766425125600003,4.6989128173514025
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",3.8177,0.7873726336750001,3.4863305852502102
"COC(=O)CC[NH+]1CCC[C@H]1[C@@H]1CCCC1=O
",-0.034,0.72248733527,4.87073906983312
"CCC[NH2+]Cc1nnnn1Cc1cc(C)c(F)c(C)c1
",0.95074,0.8120888960349999,3.5105949162705588
"CC(C)C(=O)N1CCC[C@H]1C(=O)[C@H](C#N)c1ccc(F)cn1
",2.04398,0.856844862757,3.4301904791062894
"O=C(NCCc1c(F)cccc1F)Nc1ccc(CCN2CCOCC2)cc1
",3.2037,0.753249113767,2.0880964335515504
"CCOc1ncccc1C(=O)O[C@H](C)C1CCOCC1
",2.4522,0.77449696313,2.8393808096306348
"C=CCNC(=O)C[NH+]1CC(c2nc(-c3ncccn3)no2)C1
",-1.1891,0.6865016369399999,3.691472807736208
"CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)CC1
",3.4765,0.46721470492,2.144972845000336
"CC(C)c1nc(NC(=O)N2CCC[C@]3(CC=CCC3)C2)n(C)n1
",3.2927,0.8367244758840001,4.087868044990066
"CCNS(=O)(=O)c1ccc(C(=O)NCc2ccnn2C)cc1
",0.6483,0.831188166568,2.1200280230127344
"CS(=O)(=O)Nc1cccc(CNC(=O)CCc2ccc3c(c2)OCCO3)c1
",2.0783,0.7582015733600002,2.1016626251746846
"[NH3+]C1(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)CC1
",-0.623,0.7906317495749999,5.18811024908795
"C[C@@H]1CCC[C@H]1NC(=O)c1ccccc1[N-]S(C)(=O)=O
",2.5698,0.924898776204,3.723645085143138
"COc1ccccc1NC(=O)C1CC[NH+](Cc2ncccc2C)CC1
",1.83222,0.8790160873370001,3.1263012361766425
"CCOC(=O)c1ccc(N2CCC[C@H](C(C)(C)C(=O)OC)C2)nc1
",2.6739,0.7681890869689999,2.884823986797489
"C[n+]1c(/C=C/c2c(O)ccc3ccccc23)ccc2ccccc21
",4.6935,0.509667875044,2.4834202765174918
"C[NH+]1CC[C@](O)(C2(C[NH3+])CCCC2)C1
",-1.5618,0.52563377032,5.915557352582085
"O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.2242,0.6500625331490001,2.0445171101051507
"Cc1cc(C)cc(-n2c(SC(C)C)nc3c(c2=O)SCC3)c1
",3.99804,0.606349160349,2.7195596749673374
"Cc1ccccc1S(=O)(=O)/N=C(\[O-])[C@@H](NC(=O)c1ccccc1)C(C)C
",1.89712,0.6211836124660001,2.9117953989529006
"Cn1c(=O)c(C2=NN[C@H](c3cccs3)C2)c(O)c2ccccc21
",2.7443,0.757203959835,3.233543543193892
"CCCN(CCC)C(=O)c1cc(C)c(C#CCN)s1
",2.62892,0.838929395983,2.91080338139434
"Cc1nccn1Cc1cccc(CNC(=O)N2CC[C@H](C)C[C@@H]2C)c1
",3.5698199999999995,0.902375792461,3.0491261695804663
"COc1cc(OC)cc(C(=O)NCc2cc(=O)oc3cc(C)ccc23)c1
",3.04862,0.705350663343,2.074000195469983
"O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCc1ccccc1
",2.9760000000000004,0.7967035285169999,1.8960969835603836
"O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc21)c1ccc(F)cc1
",3.7545,0.730731435264,2.5483162771585466
"CC(C)(O)C#Cc1ccc(CN2CC[NH+](CCc3ccccc3)[C@@H](CCO)C2)s1
",1.5647,0.60962457771,4.351898428982929
"Cc1cn2cc(C(=O)N3CCC[C@@H]3CO)ccc2n1
",1.2396200000000002,0.892920270306,2.8708443221361843
"CCC[C@H](NC(=O)c1ccc2c(c1)nc(C)n2C)C(=O)OC
",1.95322,0.861704910698,2.572701043490732
"Cc1noc2ncc(NC(=O)c3cccc(OCC(F)F)n3)cc12
",2.82242,0.7662916504649999,2.7224262429040462
"N#Cc1cnc2ccccc2c1N[C@@H]1c2ccccc2C[C@H]1O
",3.17668,0.7515775322399999,3.0619437146407837
"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)Cc1ccccc1
",2.7132,0.846983626314,2.959660764534158
"C[C@@H](CCOc1ccccc1)C(=O)Nc1nc2c(s1)COCC2
",3.2595,0.867459141706,2.881280042515467
"O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(Oc2ccccc2)cc1
",5.3635,0.5697478546010001,2.696412900926811
"CC[C@]1(O)CC[C@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21CC
",4.8035,0.710132792831,4.488614758712132
"O=S(=O)(CCO)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
",2.736,0.8948513283990001,2.4174048956482963
"O=C(COc1ccc(O[C@H]2CCCCNC2=O)cc1)NC1CCCCC1
",2.5618,0.815662443918,2.6841274996542737
"NC(=O)[C@H]1COCCN1C(=O)Cc1c(Cl)cccc1Cl
",1.2486,0.922491114582,2.742370194982124
"COC(=O)c1cccc(Br)c1O
",1.9413,0.755227566723,1.8570680037155287
"CCc1ncc(C[NH+]2CCC[C@](Cc3ccc(-c4ccccc4)cc3)(C(N)=O)C2)cn1
",2.5991,0.62130328354,3.975283902445008
"CC(C)(C)NC(=O)CNC(=O)[C@H]1CCC[NH+]1Cc1ccccc1
",0.2648,0.7468641124809999,4.0248192025856735
"CCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2
",4.3585,0.689347410819,3.2979180928408396
"C[C@H](N[C@H](C)c1ccccc1C(F)(F)F)C(=O)NC(=O)NC1CC1
",2.7327,0.765995744245,2.9811939643710885
"Cc1cc2ncc(C(=O)N[C@H](C)c3cccc4ccccc34)c(C)n2n1
",3.99034,0.589768326113,2.662340044790504
"CCc1onc(C)c1NC(=O)N[C@H]1CCC[C@H](C2CC2)C1
",3.63572,0.8665043422900001,3.3639085128862516
"CCC(CC)(CCO)CNC(=O)Nc1cccc(C)c1Cl
",3.95872,0.688910951161,2.557661434197352
"CCOC(=O)C1(C)CCN(C(=O)NC[C@H](C)Sc2ccccc2)CC1
",3.542,0.6048819497110001,2.947459362041057
"CCC(=O)N1CCC[C@H](COc2ccc(C(=O)N3CCCCC3)cc2)C1
",3.3401,0.79615766943,2.4578193296137893
"C/C(=N\n1cnc2sc3c(c2c1=O)CCCC3)N(C)C
",2.0799,0.599195638971,2.947563322863965
"Cc1noc(CCC(=O)NC[C@@H]2CCC(C)(C)c3ccccc32)n1
",3.28202,0.8993687568369999,2.992754879434264
"Cc1ccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2C)cc1
",2.49576,0.911314285241,1.8884716411057028
"CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1
",3.14627,0.380471241116,3.025626162454976
"Cc1ccc(NC(=O)C[NH2+]Cc2ccccc2Cl)cc1
",2.35052,0.8727894094249999,2.645879358144473
"CCOc1ccc(CCC(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2ccncc2)cc1
",4.54202,0.540677166045,2.874162159137141
"Cc1ccc(NC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c(C)c1
",1.49054,0.776889644646,3.7461891410871937
"Cc1cc(NC(=O)N2CCC(OCC(C)C)CC2)c2ncccc2c1
",4.21212,0.870037410055,2.3422583867725257
"CCCC(=O)Nc1ccc(CNC(=O)N2CCC(CO)CC2)cc1
",2.3391,0.7480564753479999,1.9690142519538192
"C=CCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1
",4.41522,0.766587328453,2.5776342275625748
"C[C@@H](CN1CCN(c2ccccc2)CC1)[NH2+][C@H](C)c1nccs1
",1.9782,0.8838491842020001,3.62763556309084
"[NH3+][C@@H](Cc1cncnc1)C(=O)[O-]
",-2.6205,0.56161534102,4.342043233725798
"O=S(=O)(/N=C(\[O-])CC[C@H]1CCCO1)c1ccc(F)cc1F
",1.3715,0.613116391206,3.4097419168157184
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)N1CCN(CC(F)F)CC1
",1.2853,0.8581798957969999,2.931363329613788
"C1C[NH2+][C@H]([C@@H]2CCCC[C@@H]2[NH2+][C@@H]2CCCOC2)C1
",0.0134,0.752988492017,5.754737996098198
"Cc1noc(C)c1[C@@H](C)NC(=O)N(C)C[C@H]1CC[NH+](C)C1
",0.5284399999999999,0.868347152922,4.734452191420685
"CCC[NH2+][C@@H](C)c1cccc(O[C@H](C)CC)c1
",2.8983,0.7673246071809999,3.9205097594065696
"Cc1cc(C)n2c(CN3CCN4C(=O)NC[C@H]4C3)cnc2n1
",0.5555399999999999,0.8967895018050001,3.4505385160182027
"COc1ccc(CN2CCO[C@@]3(CCc4ccccc43)C2)s1
",3.4306,0.8480805175280001,3.669365238670444
"C=CCS(=O)(=O)[N-]c1ccc(C)cc1C(=O)[O-]
",0.8795200000000001,0.739664749076,4.080715812609787
"CC[C@](C)([NH3+])C(=O)Nc1cccc(N2CCCC2)c1
",1.6359,0.8736120990690001,3.0421087633553423
"O=C(NCc1ccccc1)N(Cc1ccc(F)cc1)C[C@@H]1CCCO1
",3.7165,0.844770104571,2.3807307033025342
"Cc1cccc(OCc2nc(C(=O)NC3CC3)cs2)c1C
",3.2311400000000003,0.907806922784,2.0970193701062243
"CCc1nn(C)c(OC)c1CNc1c(C#N)c(=O)n(C)c(=O)n1C
",-0.12772,0.842991110254,2.9516743905284795
"CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)C1
",0.70494,0.745105403583,3.0998860796712515
"Cc1nc2n(n1)[C@H](c1ccccc1F)C1=C(C[C@H](C)CC1=O)N2
",2.99362,0.870202722737,3.6677157114614136
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)NCC(=O)Nc2ccccc2)C1
",2.0041,0.73620366121,3.3110217512585995
"NC(=O)c1c(F)cc(Br)cc1NCCc1ccccn1
",2.7367,0.8763864885089999,2.278020190995834
"COc1ccc(NC(=O)C(=O)N(C)Cc2ccccc2Cl)cc1C
",3.25412,0.85037364135,2.0165195172767305
"O=C(Cc1ccsc1)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",2.3134,0.659799288332,2.176079977615508
"COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
",3.37998,0.681193463054,1.8905898584274503
"CC(C)C(=O)N1CCCc2ccc(NS(=O)(=O)C(C)C)cc21
",2.7719,0.920533971111,2.3754323532754142
"NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)c2ccccc2O1
",1.2673,0.924432762348,2.646414238123961
"C[C@H](NC(=O)C1CCCCC1)[C@@H](c1cccs1)N1CC[NH+](C)CC1
",1.7045,0.854847369879,4.070271598150353
"COc1ccc(OC)c(CNC(=O)[C@@H]2CCCN(C3[NH+]=c4ccccc4=[NH+]3)C2)c1
",-2.5702,0.529371793618,3.8281240363966282
"CS(=O)(=O)NC1CCN(C(=O)c2cccc([C@@H]3CCC[NH2+]C3)c2)CC1
",0.2812,0.821929933043,3.5574052280060773
"CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2ccco2)o1
",0.6921,0.893072913714,2.932060919421252
"O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)COC2
",4.2048,0.88296331551,2.107359005047554
"N/C(=N/O)C1(NC(=O)N[C@H]2CCOC2)CCCCCCC1
",1.304,0.27547918277,3.185016691351528
"CC(C)(C)C[C@H](CO)NC(=O)c1cnc2ccc(F)cc2c1
",2.9008,0.905156733756,2.8023625819522704
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1[NH2+]Cc1nncn1C1CC1
",2.1372,0.899343582904,4.5933928163510345
"COc1ccc([C@H]2CN(c3ccccc3)C[C@H]2C(C)=O)cc1
",3.5042,0.8447604330149999,2.680139599985411
"COc1cccc(C(=O)N2CCN(c3cc(CSC)ccn3)CC2)c1
",2.9156,0.8162383263230001,2.086914697715104
"[NH3+]Cc1cc(F)ccc1CS(=O)(=O)c1cccc(F)c1
",1.6806,0.940817625108,2.664379851335493
"CCC[C@@](O)(C=C(C)C)c1ccccc1
",3.6405,0.722855956349,3.035554388597573
"CCN1CC2(CCC1=O)CC[NH+](Cc1nc(C(F)(F)F)no1)CC2
",0.8958,0.895762402744,4.498202694656794
"C#CCCCC[NH2+][C@H](C)c1cc(Cl)ccc1OC
",2.7765,0.5925639970059999,3.832610804603581
"COc1ccc(NC(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
",4.322,0.649987409885,1.9884134894636605
"O=c1[nH]c(-c2cccnc2)nc2sc3c(c12)CCCCC3
",3.3155,0.688530901721,2.3342163251468104
"CC(=O)N[C@H]1CCCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)C1
",1.1615,0.909883979109,2.669799449570011
"Cc1ccc(-c2nnnn2[C@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1
",0.5240199999999999,0.614511846829,4.5552618076272005
"Cc1cccc(NC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)c2ccc(F)cc2)c1C
",3.94554,0.845156932178,2.954942663492272
"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1cccc(F)c1F
",3.3876,0.59361397115,2.079276036710098
"CCc1ccc(NC(=O)N[C@H]2[C@@H](CO)[C@H]3CC[C@@H]2C3)cc1
",2.7775,0.792868430099,3.996793056047728
"Cc1noc(C)c1COc1ccc(C(=O)NC(C)(C)C)cc1
",3.39874,0.921148242951,2.0231518187252178
"COc1ccc(F)cc1NC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1
",4.282,0.71910585495,2.010429489463661
"CCCCCCOc1ccc(Cl)cc1N
",3.8813,0.572214928004,1.722047404518202
"N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccncc2)cc1Cl
",3.13248,0.843078885448,2.7502646190411224
"CC(=O)N(CCc1ccccc1)CC(=O)N1CC[C@@H](C)C[C@@H](C)C1
",2.9722,0.824504028004,2.8092822106397466
"CC(C)Sc1c(Cl)cccc1NC(=O)C(=O)NC1CCCC1
",3.8378,0.6261802047789999,2.322817430326733
"CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)/N=c1/sccn1C
",1.2882,0.8084659821789999,3.197143494295842
"Cc1c([N-]S(=O)(=O)c2[nH+]cn(C)c2Cl)cccc1C(=O)[O-]
",0.55862,0.8323106970309999,4.762736477575027
"O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
",4.3260000000000005,0.516572070966,2.9216773751507628
"Cc1cc(OCC(=O)NCc2sccc2C)nnc1C
",2.15856,0.919693026745,2.5250256855013262
"Cc1ccc(NC(=O)N2CC[C@](O)(C(F)(F)F)C2)c(F)c1
",2.66512,0.780818427138,2.9356593287141663
"CCS(=O)(=O)CCC[C@]1(C)CCCCC[NH2+]1
",1.0974,0.8022649151639999,4.295830567246711
"CCC(CC)N(CC(C)C)C(=O)NCc1ncn(C)n1
",2.1713,0.8355376651440001,2.957233744109386
"C[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)C[C@@H]1C
",1.8008,0.8507904777940001,3.125994491273381
"N#Cc1c(-c2ccc(Cl)cc2)[n-]c(C(F)(F)F)c1Br
",4.61718,0.7207771953800001,3.470234463886509
"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)Nc1ccncc1
",1.6846,0.7921322114849999,3.9714510434907315
"CC(C)Cc1ccc(C[NH2+]CC[NH+]2CCCCCC2)cc1
",1.4074,0.716093216751,4.12956442749396
"Cc1cc(CN2CCN(C(=O)c3ccc([O-])nn3)CC2)on1
",-0.19538,0.7995582997239999,2.844088192351592
"CCN(CC(C)C)C(=O)[C@@](C)([NH3+])CC
",0.9015,0.716358050737,3.727113326941167
"CCC[C@H](C)CC(=O)[C@](C)(CC)[NH+]1CCCC1
",2.2292,0.725707168587,4.892816078342029
"COC(=O)c1ccc(-c2nc(C[NH+]3CCC[C@H]([C@H](C)O)C3)cs2)cc1
",1.7724,0.8028565315459999,4.228487930561405
"O=C(NC[C@H]1CC=CCC1)[C@@H]1Cc2[nH+]c[nH]c2CN1
",0.3156,0.701370504682,4.732775351158336
"O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1
",2.9104,0.854763426378,1.7421732941350534
"CC(C)CC1(CNC(=O)[C@@H](C)NC(=O)c2ccoc2)CCCC1
",3.1206,0.8000235020290001,3.101944045816269
"COC(=O)C1(N(C)C(=O)c2ccnc(Br)c2)CCCCC1
",2.792,0.614249313991,2.7993189519971557
"Cc1nc2ccccc2n1CCNC(=O)NC[C@@H](C(C)C)N1CCOCC1
",2.0007200000000003,0.782731625257,2.8334104513387985
"CCC[NH+]1CCCN(C(=O)NCc2c(CC)nn(C)c2OC)CC1
",0.2013,0.798386407412,4.261503727951856
"CC(C)(CCS(C)(=O)=O)CNS(=O)(=O)c1c[nH]c2nccc(Cl)c12
",1.9555,0.750916247186,3.0267594866823258
"CCn1nc(C)c(Br)c1C[C@@H]([NH3+])[C@@H]1C[NH+](C)CCN1C
",-1.04438,0.76924800042,5.349445014153232
"Cc1sc2nc(CN3CC[C@@H]4[C@H](CCC[NH+]4C4CC4)C3)nc(N)c2c1C
",1.92194,0.8693576086310001,4.629792803859552
"C[C@H](C1CC1)N(C(=O)C[NH+]1CCC[C@H](O)C1)C1CC1
",-0.1845,0.749057569544,4.919987333883944
"CCc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@H]2c2cc(C)on2)cc1
",2.8555200000000003,0.747006345984,4.5185192327010215
"N#C/C(=C/c1cnc[nH]1)S(=O)(=O)c1cccs1
",1.80958,0.863272045463,3.1564790818405566
"Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NCC(C1CC1)C1CC1
",3.22424,0.605688042372,2.465646797155969
"Cc1ccc(N=C2SCC(=O)N2CCc2ccccc2)cc1
",3.80062,0.834074479453,2.1603074918021417
"Cn1ccc(N2CCC[NH2+]C3(CCCC3)C2)n1
",0.5064,0.7852771628630001,4.4171687296829925
"O=C(Nc1cc(Cl)ccc1Cl)[C@H]1Cc2ccccc2O/C1=N\O
",3.9709,0.6133230220520001,3.033524974070706
"O=C(NC(=O)c1ccccc1F)c1ccccc1F
",2.535,0.8428343049089999,1.6417638927262583
"CN(C(=O)Nc1ccc(F)cc1)[C@H](c1cccc(F)c1)c1ccccn1
",4.6131,0.7112917815009999,2.610022165372623
"CCCn1nnnc1CSCc1noc(-c2ccccc2)n1
",2.5665,0.660664029673,2.46389779505658
"COc1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1O
",2.0081,0.6247811569380001,3.4896593335307404
"Cc1cc(O)cc(C(C)C)c1
",2.82402,0.647872557282,1.9192990100372835
"C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C(=Nc2cccc(S(=O)(=O)N(C)C)c2)S1
",3.07378,0.7370229915180001,3.1207683770559687
"NC(=S)N1N=C(c2ccccc2Cl)C[C@H]1c1cccs1
",3.7962,0.8295799478389999,2.9313727124646416
"Cc1c(NC(=O)c2ccccc2)cc(Cl)c([O-])c1Cl
",3.62772,0.895666258715,2.3832862216310247
"C[C@H](C[C@@H]1OCC[C@H]1CO)c1ccccc1
",2.5776,0.842737816374,3.330538229227184
"C[NH+](C)CCSC(=S)NCc1ccc(Cl)c(Cl)c1
",2.2456,0.811049240041,3.4562505908270804
"CN(C)C(=O)C[NH+](C)CC(=O)NC1CCCCCCC1
",-0.1816,0.7595651908490001,3.6134015236534553
"CCC(=O)Nc1cccc(C(=O)N2CCCCC[C@@H]2c2cccn2C)c1
",4.1311,0.8640624003020001,2.6021373420878007
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCC(C)(C)CC(C)C)cnc21
",2.2969,0.792915616431,2.63796926968344
"COc1ccc2oc(CNC(=O)[C@H](C)n3cc[nH+]c3C(C)C)nc2c1
",2.4528,0.744704513435,3.7733488125905055
"Cc1ccc(C(N)=O)cc1NC(=O)N1CCC[C@H]1CO
",1.08252,0.781380821962,2.4558252998772296
"C1CC[C@H]2[NH2+]CCO[C@@H]2CC1
",0.2813,0.548074887559,4.803941654020958
"O=C(Nc1cccc(-c2noc([O-])n2)c1)C1(c2ccc(F)cc2)CCCC1
",3.3998,0.748875555486,2.6822549559208606
"C[C@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
",1.6019,0.622367259245,3.8768914498997415
"Cc1ccc([N+](=O)[O-])c(C(=O)Nc2cc(N3CCOC3=O)ccc2C)c1
",3.4205400000000004,0.6549877414859999,2.226331412540583
"O=[N+]([O-])c1c(Nc2nccs2)ncnc1Nc1cccc(Cl)c1Cl
",4.6353,0.466857213872,2.527669908062416
"COc1cc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)cc(OC)c1
",3.3533,0.780544913913,2.4438081363786393
"CCC[NH2+][C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C2CCCC2)C1
",1.5085,0.769001674992,5.812042972190462
"COc1ccc(F)cc1C(=O)NCc1ccc(-c2csc(C)n2)o1
",3.78922,0.7403574772,2.1991047496913763
"C[C@@H](c1nc(-c2ccccc2)no1)S(=O)(=O)CC(=O)N1CCCC1
",1.8348,0.822943797692,2.8712772776243103
"Cc1cnc(S[C@@H]2CC[C@@]([NH3+])(CO)C2)nc1
",0.40262,0.766435479561,4.544916366498633
"CC(C)(C)[C@H](Nc1ncc([N+](=O)[O-])c(N)n1)c1ccccc1
",3.1663,0.653780916542,2.9360795050291912
"CCC1(CC)CCN(C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1
",1.8258,0.8248695407080001,4.073125778680678
"CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OC(C)C
",3.1536,0.634853981783,3.1230402526907106
"CNC(=O)[C@@H](C)NC(=O)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1
",0.7149,0.7191778750560001,2.753885525259028
"C[C@H]([NH2+]CCOc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(C)(C)C(=O)N2
",2.5279,0.443745798474,3.6155521096804573
"C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCSc1ccc(Cl)cc1)CS2
",3.0023,0.632405314378,3.247674528029462
"COC(=O)c1ccccc1N(C)C(=O)[C@H]1CSc2ncc(C)c(=O)n2C1
",1.72322,0.60661523711,3.284644098844557
"CCSCc1ccc(C(=O)N(C)CC(C)(C)O)cc1
",2.7826,0.866217765957,2.3320100294973685
"CN(C)C(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c1
",4.0848,0.726758543327,2.09755762434248
"C/[NH+]=C(/NCc1n[nH]c(-c2ccco2)n1)N[C@@H](C)c1ccc(F)c(F)c1
",0.8497,0.405714385547,3.7831581321085914
"Oc1cc(-c2cc(F)cc(F)c2)ccc1Cl
",3.9908,0.771077909297,1.9370558180056747
"CCn1nc(C)c(C[NH+](CC)Cc2cc(C)nn2C)c1C
",1.16676,0.87816358574,4.096110254104564
"C[C@@H](C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F)C1CC1
",2.6452,0.927784435615,3.4512173736069194
"COc1ccc(C(=O)N[C@@H](C)C/C(N)=N/O)cc1O
",0.6556,0.275248465198,2.6528968108239686
"Cc1ccc2c(CC(=O)NNC(=O)CC34CC5CC(CC(C5)C3)C4)coc2c1C
",4.34604,0.725953017014,3.776943500277493
"CCN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)C1=O
",2.0352,0.634985627139,2.3773989764827164
"CC(C)c1ccc(OCc2nnc(S)n2C)cc1
",2.8062,0.8567240478720001,2.2475363490688376
"CC1(C)CCN(C(=O)C(=O)Nc2cc(N3CCNC3=O)ccc2Cl)C1
",2.0666,0.791504373572,2.630417791360589
"COc1ccc(OC)c([C@@H]2c3c(C)n[nH]c3C(=O)N2CCc2c[nH]c3ccccc23)c1
",4.0045199999999985,0.47999575262,2.9974947606928897
"Cc1cc(C(=O)Nc2ccccc2OCC2CC2)ccc1S(N)(=O)=O
",2.68352,0.823783540763,2.0108967211264748
"CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc2ccc(C)cc2s1
",4.74832,0.538788532751,2.5932704987368425
"O=C1CN(c2ccccc2NC(=O)Cc2noc3ccccc23)CCN1
",1.9452,0.755118336424,2.318055602823984
"CCOc1ncc(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1Cl
",1.0253,0.915516546361,5.0895145117638645
"CCc1c(N)nnn1CCN1CCOCC1
",-0.2451,0.791161144534,2.6668752312011748
"CC(C)(C)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
",4.3064,0.535073323767,2.1577936868570884
"COc1cccc(OCC(=O)N/N=C2\C[C@H](C)CC(C)(C)C2)c1
",3.3924,0.829902468476,2.8375257765855015
"COc1cc(C)cc(C(=O)Nc2ccc(F)cc2OC(F)F)c1O
",3.70202,0.8458826132709999,2.159557064345048
"CN(C(=O)c1cccc(NC(=O)NC2CCCCC2)c1)c1ccccc1
",4.4174,0.819866703407,1.9164744125405857
"CN[C@@]1(C#N)CCC[C@@H](N2CCN(S(C)(=O)=O)CC2)C1
",-0.01202,0.816030759539,3.516345504723557
"O=C(CCc1cccc(Cl)c1Cl)NCc1ccccc1CO
",3.7347,0.818915140435,1.9576164092959372
"COC(=O)/C=C(\Nc1cccc(Br)c1)C(=O)NCc1ccccc1
",3.2343,0.5789541628930001,2.1215764691483887
"CCc1ccc([C@H](C)NC(=O)N2CCC(OC[C@H]3CCCCO3)CC2)cc1
",4.0697,0.786428897091,2.9874926695563686
"CC(C)n1ccc(-c2nnc(NC(=O)CCSc3ccc(F)cc3)o2)n1
",3.774,0.613962128628,2.5812928990270705
"CC(=O)N1CCC([NH+]2CCC[C@@H](c3nc(N)ncc3-c3cccc(F)c3)C2)CC1
",1.6381,0.831179886351,4.224403711652065
"CC(C)c1cc(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)n(C)n1
",3.4094,0.893602334982,3.0838204575370405
"COC(=O)c1ccccc1S(=O)(=O)Cc1nc(-c2ccc(Cl)cc2)no1
",3.1505,0.606158852723,2.156593451528991
"C[C@@H](CNC(=O)CCC(=O)c1ccc(F)c(F)c1)N1CCOC[C@H]1C
",2.1531,0.765217546073,3.124176986858716
"CN(C)C(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
",3.09558,0.581448860358,2.098763324088731
"N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
",4.36678,0.343372860976,2.4928580627893275
"CC(C)Cc1nnc(NC(=O)C(=O)NCCc2nnc3n2CCCCC3)s1
",1.3519,0.726391882403,2.6512883994004586
"Fc1c(Cl)cccc1CN1CCO[C@H]([C@@H]2CCCO2)C1
",2.8589,0.850153335032,3.155875994234048
"Cc1cccc(Oc2cncc(/C(N)=N/O)n2)c1
",1.67182,0.3735400930210001,2.4870353354941765
"Cc1cc(C)cc(-n2c(C)c(Br)c(/C=N/NC(=O)CN3CCOCC3)c2C)c1
",3.25578,0.556526971156,2.664306361230711
"C[C@H]1CC[C@H](n2nnnc2N)[C@@H]1C
",0.8624,0.708157628053,3.8160651226167737
"Cc1cc(C)c(OCC[NH+]2CCCC2)c(C=O)c1
",1.17344,0.803013121943,3.9227430278018702
"O=[N+]([O-])c1ccccc1C[C@@H]([NH2+]C[C@@H]1C[NH+]2CCN1CC2)C1CC1
",-0.938,0.5249919307859999,5.7840715963240665
"Nc1nc2nc(-c3ccc(F)cc3)c(CCN3CCOCC3)cn2n1
",1.3873,0.7797163075650001,2.580124998031227
"Cc1ccc(C[NH2+]CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
",1.53372,0.846367796798,2.6764999190006677
"CC[NH+]1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)N2CCOCC2)CC1
",-0.6269,0.679716738832,4.298242304536775
"CCNc1cc(C2CC2)nc(C[NH+](C)C)n1
",0.4303,0.773595871514,3.728294978844836
"Cc1ccc(OCC(=O)OCC(=O)NC(C)(C)C)cc1C
",2.14014,0.8478302306509999,1.9200642248277744
"O=C(N[C@H]1CCOc2ccccc21)N1CCN(c2cc[nH+]cc2)CC1
",1.8561,0.91438919546,3.491749317491012
"Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H]1CCCc2ccccc21
",4.7861400000000005,0.6037899179,2.823038820710225
"Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CCCn4nc(C)cc4C)C3)noc2n1
",4.54976,0.546109551454,3.3088416499617948
"CCOc1cc2c(cc1OCC)CN(CN1C(=O)c3cccc(N)c3C1=O)CC2
",2.678,0.595519889255,2.475316328650681
"Clc1cccc(C[NH+]2CCC(C[NH+]3CCCC3)CC2)n1
",0.2086,0.7807204790279999,5.103267033983354
"Cc1nc(C)c(CC(=O)NC2CC[NH+](Cc3ccccc3C)CC2)c(=O)[nH]1
",0.60136,0.7357613601180001,3.5404583505019893
"O=C(CN1C(=O)S/C(=C\c2ccncc2)C1=O)N1CCOCC1
",0.9767,0.7782465909540001,2.3158838289178885
"Cc1ccccc1-c1noc(C[NH+]2CCN(Cc3ccc4c(c3)CCO4)CC2)n1
",1.88062,0.724363309946,3.2938144742940345
"O=c1n(C[NH+]2CCC[C@H]2c2ccccc2)nc2ccccn12
",0.8735,0.791214674094,4.154387106325223
"O=c1c2cnc(N3CCCCC3)nc2ccn1CCN1CCOCC1
",1.114,0.8395827632800001,2.4121381384635434
"Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)N(C)C)cc3)n2)cc1
",4.07262,0.729924582112,1.857463419916769
"C=CCN(C(=O)CSCC(F)(F)F)[C@H]1CCS(=O)(=O)C1
",1.4836,0.6988448255740001,3.435524236412393
"C[C@@H]1CCCCC[C@@H]1NC(=O)[C@@H]1CCC[NH2+][C@@H]1C
",1.4333,0.725992013053,4.366715070004683
"O=C1CCCCN1C1CC[NH+](CCOc2ccc(F)cc2Cl)CC1
",1.9177,0.880426752588,3.423215412685669
"Cc1ccc(Nc2cccc(C(=O)O[C@H](C)[C@@H]3CCOC3)c2)nn1
",3.11042,0.839838419165,3.2069940061771094
"COc1ccc(C)cc1CCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21
",3.83062,0.484986914985,2.0642935318437363
"NNC(=S)NNc1ccccc1
",0.3513,0.308707200784,2.1585886202313667
"COC(=O)CN(C)S(=O)(=O)c1c(N)ccc(C)c1C
",0.67914,0.660595965179,2.266684108359682
"Cn1cccc(NC(=O)NCC[C@@H](O)c2ccccc2)c1=O
",1.6305,0.791344252805,2.530723450438624
"COc1ccc(CC2(CO)CCN(c3ccc4ccccc4[nH+]3)CC2)cc1
",3.4841,0.7381816133050001,3.168372115684175
"Cc1cc(C)c(NC(=O)N(C)Cc2cccs2)c(C)c1
",4.33726,0.857662410125,2.092397753433396
"Cc1ccc(SCC[NH+]2CCC(CS(N)(=O)=O)CC2)cc1C
",0.97894,0.7678107973549999,3.784583130200629
"COc1cc(C(C)C)cc([C@H]([NH3+])C(=O)[O-])c1O
",-0.4429,0.7721173569580001,3.802792729682992
"CC(C)=C[C@@H](O)c1c[nH]nc1-c1ccccc1
",3.0763,0.78347709162,3.3216475373753003
"CCCOc1ccc(-c2csc(NC(=O)[C@@H]3COc4ccccc4O3)n2)cc1
",4.3774,0.641344414431,2.611068214081083
"Cc1cc(C)n2ncc(C(=O)NNC(=O)c3cncn3-c3ccc(F)cc3)c2n1
",1.74574,0.519864172045,2.5750964412210373
"C[C@H](Nc1ncnc2c1CCCC2)c1ccco1
",3.1215,0.887685792063,2.9074917915411724
"C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N[C@H](C)c1ccc(F)cc1
",4.1721,0.5678533126699999,3.001408422427623
"COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[NH+]2CCC[C@@H](C)C2)cc1
",2.59254,0.448172198268,4.293240204628045
"COCCOc1ccc(N[C@H]2CC(=O)N(c3ccc(F)cc3F)C2=O)cc1F
",2.8731,0.573439703724,2.7618478936885307
"C=CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1
",3.4683,0.6395020043940001,2.3676412331642642
"N#Cc1ccccc1Cn1nnc2sc(-c3ccccc3)cc2c1=O
",3.4399800000000003,0.558687614641,2.328667463784651
"CCN(CC)C(=O)CN(CC(=O)[O-])c1ccccc1
",0.1113,0.718909145707,2.5307477600925647
"CON(C)C(=O)Nc1ccc(C)c(Cl)c1
",2.67352,0.7880023765009999,2.0380977341885327
"Cc1ccc(N2C(N)=[NH+]C[C@@]23CCCOC3)cc1
",-0.24048000000000005,0.743145323978,4.373536360730041
"N#C/C(=C\c1cnn(CCCl)c1)C(=O)c1ccc(F)c(Cl)c1
",3.70428,0.351359731459,2.6834212134288755
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC(OC3CCOCC3)CC2)cc1
",1.8282,0.8177385064749999,3.750559615684177
"COc1cccc([C@@H]2Nc3ccc(C(=O)NC[C@H]4CCCO4)cc3[C@@H]3C=CC[C@H]32)c1O
",4.1361,0.6096535601340001,3.652732940375346
"COCCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H]2[C@@H](C1)C2(C)C
",2.6417,0.7300644247570001,3.2630439278603975
"CNC(=O)[C@H]1CCCCN1c1ccc(C#N)c([N+](=O)[O-])c1
",1.57138,0.678024625237,2.905283561378053
"COc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(=O)c1ccccc1Br
",2.5699,0.5843040974,2.909071889513584
"CCOc1cc(C)ccc1NC(=O)N[C@H](C)CO
",1.89602,0.753792929739,2.3547995016208496
"CC[NH+]1CCC[C@H]1CNC(=O)CSc1nnnn1C1CCCC1
",0.0637,0.7062598265860001,4.292104219807258
"CC(=O)c1ccccc1NC(=O)CSc1nncs1
",2.4715,0.67653357199,2.1266489435245166
"O=C(c1cnsn1)N1CCC[C@@H]1c1nc2ccccc2s1
",3.1251,0.719033737909,2.9841918526418514
"CC[C@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
",3.5791,0.4097688267140001,2.847085196513877
"O=S(=O)(N1CCOCC1)N1CCC([NH2+]C2CCCCCCC2)CC1
",0.7041,0.816669271922,3.3492993973966114
"C[C@H]1CCc2c(sc3ncn([C@H]4CCC[NH2+]C4)c(=O)c23)C1
",1.4811,0.875981503492,4.234295748656873
"O=C(N[C@@H]1CCCOC1)c1ccncc1C#CCO
",0.3342,0.7690231234489999,3.0163668396187013
"CO[C@H](CN[C@H](C)c1ccccn1)c1ccc(F)cc1
",3.259,0.863263894708,2.8697549416024675
"O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)C1(c2ccccc2)CCOCC1
",2.3469,0.741186597281,2.4849837036023974
"COC(=O)NCc1ccc(NC(=O)N2CCC[C@H]3CCC[C@H]32)cc1
",3.339,0.8758426038889999,2.7965618991536982
"O=C1O[C@](OC2CCCC2)(c2ccccc2)c2ccccc21
",4.0173,0.773496902702,2.8858635878694283
"CCc1cccc(CC)c1NC(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",3.3398,0.7141929569600001,2.3931332492874144
"CC1(C)CCCN1C(=O)c1ccc(Cl)cc1Cl
",4.008,0.729212971856,2.1925247758204893
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)c1c(O)cccc1O
",2.9686,0.881810131109,2.961490409926599
"CC[C@@H](NC(=O)NC(C)(C)c1nccs1)c1ccncc1
",3.2237,0.8771471847810001,3.121702102042532
"CCCN[C@H](c1cnccc1C)C(C)(C)[NH+](C)C
",1.35382,0.8067237658480001,3.9369040738343504
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1cccc(C)c1
",2.49022,0.76301723339,2.0964982539533707
"CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(C#N)c1
",4.87248,0.6754837266629999,2.373251563042256
"O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2
",2.2716,0.8638099722560001,3.827469643256244
"CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1
",4.5588,0.5109713859780001,2.7516771187988667
"C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O
",4.1786,0.57515297305,2.9852374253186778
"O=C(N[C@H]1CCO[C@]2(CCOC2)C1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.1472,0.8777358245929999,3.954368856067891
"CCOc1ccc(CCC(=O)Nc2cccc(Cl)c2C)cc1
",4.61842,0.806637557201,1.6422121909336571
"CC(=O)Nc1ccc(Cl)cc1NC(=O)c1cnn(C(C)C)c1C
",3.63652,0.87248923186,2.2362228995247038
"COc1cc(C(=O)N/N=C2/C=C(C)CC2)ccc1OCCC(C)C
",3.946,0.744030836284,2.4610984756318093
"Cc1cc(C)n(-c2ccccc2NC(=O)NCC(=O)N2CCCC2)n1
",2.2330400000000004,0.8971675352860001,2.1413272925146707
"Cc1nn(C[NH+]2CCC(NC(=O)C3CCCCC3)CC2)c(=S)n1C1CC1
",1.7587099999999998,0.7736144229909999,3.6742165996507716
"C[C@H](Sc1nnnn1C(C)(C)C)C(=O)N[C@@H](C)c1ccc(Cl)cc1
",3.4395,0.8021498474300001,3.014539630051563
"COC(=O)[C@@H](NC(=O)C1C(C)(C)C1(C)C)c1ccccc1
",2.6991,0.8632266971670001,2.678324873169709
"[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-]
",-1.7049,0.617540047545,3.8086355681809314
"Cc1ccc(Cl)cc1NC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCCC3
",3.75952,0.787797114139,3.0090215416720003
"C[C@@H](NC(=O)CCc1cccs1)c1cccc(S(N)(=O)=O)c1
",2.2055,0.848397982454,2.5096571973368853
"COC[C@H](C)NC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
",3.0164,0.845142458556,2.6353611131239614
"Cc1ccc(CN2CCN(CC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1
",3.17352,0.867322515386,3.1672560738735065
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1csc(-c2cccs2)n1
",2.924,0.764369409019,2.8494004609421544
"CCCc1cc(NC(=O)Nc2ccnn2C(C)C)n(C)n1
",2.794,0.8830928669149999,2.5986690846231504
"CCCN(Cc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
",1.7953,0.907905767021,2.5762833275966384
"Cc1cccc(NC(=O)CSCc2cc(=O)n3nc(C)sc3n2)c1
",2.63974,0.7542902494429999,2.389558595845221
"CCCc1cc(C(=O)Nn2c([O-])c3ccccc3nc2=S)cs1
",3.23729,0.7261113964779999,3.0566150392460227
"COC[C@@H](O)CCCc1ccc2c(c1)CCO2
",1.9515,0.824784389284,2.6460723215197266
"Cc1n[nH]c(N)c1C(=O)N(C)C1CC1
",0.53472,0.735092297649,2.7357342239457765
"CCc1cccc(NS(=O)(=O)c2c(N)cc(Cl)cc2Cl)c1
",3.9388,0.796798180616,2.097216090067798
"Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccn3)cc2)cc1C
",3.74274,0.470966003406,2.1347335801656206
"C1=C(n2nnc3ccccc32)OCC1
",1.65,0.6867827965950001,2.7997454208569716
"CCOc1ccc(NC(=S)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1
",2.1053,0.830494879451,2.5724023840190764
"O=C(NCCC[NH+]1CCc2ccccc2C1)N1CCc2ccccc21
",1.79,0.826751612681,3.6434245773662717
"C[NH2+][C@@H](c1ccc(Cl)c(OC)c1)c1ccccn1
",2.0262,0.921194306789,3.3649691756443048
"Cc1cc(-c2cncnc2C2CCN(C(=O)c3cn(C)nc3C)CC2)on1
",2.5017400000000003,0.706543517665,2.7885001876122466
"CCOC(=O)[C@H]1C(C)=NC(C)=C1C=O
",1.1131,0.506953385586,3.442427315655156
"COc1ccccc1OCC(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1
",4.1101,0.511209450104,2.6940614829300045
"CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(Cl)cc2)c1
",3.63682,0.7716296429,2.4491757493051938
"CCC[C@H]1C[C@@H]1NC(=O)c1ccc(C[NH+](C)C)cc1
",1.2495,0.803111648441,3.835980259928811
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@H]1c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
",3.0957,0.454921733787,3.4361488432358467
"O=C1N[C@H](CCc2ccccc2)C(=O)N1C[C@H](O)c1cccc(F)c1
",2.4123,0.7923978966240001,2.913213493524127
"CCN(C1CC1)[C@]1(C[NH3+])CCSC1
",0.5883,0.7351623661159999,4.4916774363128
"CCC[NH+]1CCC(N(C)C(=O)NCCc2c(F)cccc2F)CC1
",1.606,0.818131637838,3.5855487626582168
"CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCC(C)C)cc2)c2ccccc21
",3.0073,0.6207448168240001,2.117206801863105
"CC[C@H]([NH3+])Cc1ccc(OCc2ccc(F)cc2Cl)cn1
",3.0161,0.8819064862389999,3.2139433015210184
"CC[NH+](Cc1cc2c(cc1OC)OCCCO2)[C@H]1CCS(=O)(=O)C1
",0.4484,0.8471281363169999,4.2663018263620405
"CCN(C[C@H](C)C#N)C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
",1.59038,0.667485836437,2.939412838425396
"Cc1nc(-c2ccccc2)sc1CNC(=O)N1CCOC[C@H]1C1CC1
",3.4389199999999995,0.892839779476,2.9508023840190774
"CCN(C(C)=O)c1nc(/C=C/C(=O)c2cc(F)cc(F)c2)cs1
",3.6902,0.600962342658,2.617792520226581
"Cc1ccc(C[C@@H]([NH2+]C[C@@H]2CCN(S(C)(=O)=O)C2)C(C)C)cc1
",1.4070200000000002,0.824992735605,3.8208373344538065
"CC(C)c1ccc(NC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)cc1
",4.467,0.489994435112,2.2765712273083256
"C/C(=N\NC(=O)C[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1
",1.071,0.631093159582,3.1171833356175083
"CN(C)c1nc(N)nc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)n1
",0.1829,0.7639410903110001,2.9404532081949015
"CC[NH+]1CCC[C@@H]1CN1CC(=O)C(c2nc(C)c(C)s2)=C1N
",0.33914,0.858349434908,4.778680151237436
"CC1(C(=O)NC[C@@H](O)CO)CCCC1
",0.0361,0.617908771901,2.9496330493240475
"C[C@H]1Cc2cc(C(=O)N(C)Cc3ccccc3)ccc2N1S(C)(=O)=O
",2.6694,0.8409533201899999,2.5661770495709177
"CCn1nnc2cc(C(=O)Nc3cc(-c4ncco4)ccc3C)ccc21
",3.66692,0.592267080369,2.3571550279252005
"Cc1cccc(CNC(=O)C(=O)Nc2ccc(OC(F)F)cc2)c1
",2.85132,0.8204161597600002,1.888628211567516
"CC(C)N(C)C(=O)C1CCN(C(=O)[C@@H](C)Sc2ccccc2)CC1
",3.2726,0.7541498764910001,2.6109827280562303
"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
",4.9968,0.657796083466,2.5335099277222355
"O=C([O-])CCCNC(=O)Cc1csc(-c2ccsc2)n1
",1.0604,0.785875749145,2.7718137710999398
"Cc1cccc(Cn2c(CCCNC(=O)C(C)C)nc3ccccc32)c1
",4.09782,0.6284767729640001,2.0158926911268638
"COc1cccc(C(=O)Nc2nc(-c3cccs3)cs2)n1
",3.5275,0.780758912566,2.2263402156402403
"C[C@@H](Cn1cncn1)NC(=O)N1CCC(CCN2C[C@H](C)O[C@@H](C)C2)CC1
",1.5875,0.820786279392,3.5603355002801367
"C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1
",-1.6977,0.733202701217,4.735100765229347
"COCCS(=O)(=O)N(C)[C@@H](C)c1ccc(Cl)cc1
",2.309,0.809135769506,2.6311079199881977
"C[C@@H](CN1CCOCC1)[NH+]1CCC(CN2CCc3ccccc32)CC1
",1.0647,0.8743513484409999,3.8381707312124256
"Clc1ccc(-c2nnc(-c3ccncc3)o2)c(Cl)c1
",4.1054,0.6861826659899999,2.041629083384656
"COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1cccc[nH+]1)C(F)(F)F
",2.4276,0.608558721361,3.725953145431773
"CC(C)(C)OC(=O)N1CCCC[C@H]1CNCc1nccnc1Cl
",3.0092,0.902509781543,2.988405584277809
"O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1ccc(F)cc1F
",2.8583,0.753893278837,2.704425329100294
"C[C@@H]([NH2+]Cc1cccc2c1OCCCO2)[C@H]1CCCO1
",1.4788,0.915979072895,4.034267780413969
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc2c1CCCC2
",2.6311,0.850132739027,2.860926535254883
"COCCOC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
",3.0698,0.336909163125,2.461271971962596
"O=C(Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1)c1cccnc1
",3.5559,0.515169231998,2.122040300274472
"Cc1ccc(CN2C(=O)O[C@H](c3cccc(NC(=O)c4ccccc4)c3)[C@H]2C(N)=O)cc1
",3.79472,0.60347208128,2.9328123047212173
"C[C@]1([C@@H](Br)c2ccc3c(c2)COC3)CCCO1
",3.7219,0.752608039061,3.939474661373904
"Cc1c(NC(=O)c2ccccc2NC(=O)[C@@H]2CCCO2)cccc1C(=O)[O-]
",1.72832,0.8431817934550001,2.788695631947663
"COc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1
",3.3345,0.700799521458,2.042859296717697
"NC(=O)COC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
",1.6723,0.687473052511,2.247355653867133
"CCCOc1ccc(Br)cc1S(=O)(=O)N(CC)CC
",3.2684,0.745727744039,2.0470453236150146
"Fc1ccccc1CC1CC[NH+](Cc2nccs2)CC1
",2.3198,0.916112293666,3.610977855365362
"Cc1cccc(NC2CC[NH+](Cc3ncn(-c4ccccc4)n3)CC2)c1
",2.23512,0.745187768073,3.3325293895635597
"Cc1noc(C)c1CN(C)C(=O)[C@H]1C[C@H]1[N+](=O)[O-]
",0.91504,0.596269638465,3.5254852402191403
"C[C@H]1OCC[C@@H]1C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1
",3.2711,0.756023032868,3.0029723412363216
"Cc1c(CN(C)[C@H]2CS(=O)(=O)c3ccccc32)cc(C#N)n1C
",2.1656,0.8682683192180001,3.5109988878492366
"CCC1(CC)NC(=O)N(CC(=O)N2[C@@H](C)CCC[C@@H]2C)C1=O
",1.8865,0.8112710383339999,3.3150218871897312
"CC[C@H]([NH3+])Cc1ccc(OCc2cccnc2C#N)cn1
",1.4902799999999998,0.878286613361,3.47612515288999
"N#Cc1ccccc1C(=O)N1CCC[C@@H](COc2cccc(F)c2)C1
",3.62858,0.8331631810950001,2.5438812301729232
"Cc1ccc(Oc2ccc(NC(=O)c3cc(C#N)cn3C)cc2)nn1
",3.0398,0.7830133464899999,2.4542796218754503
"Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(C)C)S(C)(=O)=O
",3.83154,0.8094453098989999,2.1422828960570666
"O=C(NC[C@@H](O)CN1CCOCC1)Nc1ccccc1-c1ccncc1
",1.5632,0.737952888502,2.6090594834599425
"C[C@@H]1Oc2ccccc2N(CC(C)(C)CS)C1=O
",2.7565,0.846955108576,3.1128001295643344
"COc1cc(C)c([N-]S(=O)(=O)C[C@H](C)c2ccccc2)cc1OC
",4.150919999999998,0.724597640082,3.372689021762524
"[NH3+]Cc1cc(F)c(OCC[C@@H]2CCCO2)c(F)c1
",1.6546,0.879902023716,3.440256958449736
"Clc1cccc(-c2cc(Br)ccn2)n1
",3.5595,0.72207079801,2.338428662615214
"O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cn(-c2ccccc2)nn1
",2.5994,0.861413560976,4.097079416822582
"Cc1cnn([C@H](C)[C@@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)c1
",-0.04828,0.85296689529,4.30172642009582
"CC[C@H](CSC)N(C)C(=O)N[C@H]1CCOC2(CCCCC2)C1
",3.6513,0.8151844226739999,4.197237991712993
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NNc1cccc(F)c1F
",2.6707,0.7159308584280001,3.742194953274089
"O=C1CN(c2ncnc3c2oc2ccccc23)CCN1
",1.3122,0.728318585107,2.4715543873079953
"C#CCCN1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",1.1273,0.845425056294,3.5263602072607814
"O=S(=O)(/N=C(\[O-])CCSc1ccccc1F)c1ccc(Cl)s1
",3.1705,0.43326411692,2.9991021718147515
"CC[NH2+][C@@H](Cc1cnn(C)c1)C1(N(C)C)CCCC1
",0.7889,0.839137646559,4.265554917201495
"COC(=O)c1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc(C)c1C
",5.5540400000000005,0.22038812134,2.4811273050009994
"COCCC(=O)Nc1ccc2c(c1)CN(Cc1cccc3nonc13)CC2
",2.7561,0.718558819541,2.4039399832596366
"COc1ccc(F)cc1-c1csc(NC(=O)c2cc3sccc3n2C(C)C)n1
",5.8072,0.440140185534,2.547305305130044
"Cc1ccc(S(=O)(=O)N2CCN(CCOC(C)C)CC2)c(Cl)c1
",2.3797200000000003,0.781613068377,2.135410102644164
"C[C@H](c1ccc(Cl)cc1)N(C)C(=O)C=C1CCSCC1
",4.3128,0.7432173577079999,3.274833976200906
"Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc(C(C)(C)C)cc1
",3.4907,0.571049159568,2.3475245821887416
"CC[C@@H](CNC(=O)NC[C@H]1CCS(=O)(=O)C1)[NH+]1CCCC1
",-0.8224,0.626417518763,4.666596909235666
"CCC[C@H]1CN(C(=O)c2ccc(CO)cc2)C[C@@H]1[NH+](C)C
",0.5641,0.8487510426899999,3.8055698670201368
"Cc1cc(NC(=O)N(CCC(F)(F)F)C2CCC2)ccc1F
",4.4729199999999985,0.780696819408,2.3133781159872786
"O=C(CCc1c(F)cccc1F)NCc1cnn(Cc2ccccc2)c1
",3.4586,0.690423981692,2.055057797155968
"COCCCn1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1
",3.00754,0.625384716144,3.1502540873157816
"CC[C@@H](C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
",3.30704,0.615312556626,3.2745694711121267
"O=C(Cc1cccs1)Nc1ccc(N2C(=O)CCCC2=O)cc1
",2.9728,0.868979453171,2.048401311435372
"CS[C@H]1CCC[C@H]1NC(=O)N1CCS[C@H](C)[C@@H]1C
",2.8059,0.842404866661,4.28083850891871
"CC[C@@]1(C)CCC[NH+](CCC(=O)Nc2ccccc2[N+](=O)[O-])C1
",2.0184,0.62477320647,4.134467760277981
"CCCOC[C@H](O)c1ccccc1Br
",2.9091,0.8167154449590001,2.547403774954692
"COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(Cc3ccccc3)CC2)c(C)c1
",2.89762,0.631270884264,3.2596711720077782
"Cc1nn(Cn2ccc(C(=O)NC3CC3)n2)c(C)c1Cl
",1.74784,0.940845874562,2.458019291894935
"[NH3+][C@H](Cc1ccccc1)C1CCCC1
",2.0298,0.758720454095,2.9751007297822287
"CC(C)c1nnnn1CC(=O)NCCc1ccc(N(C)C)cc1
",1.2214,0.841060934605,2.2265594845122947
"O=S(=O)(N[C@@H]1CCSc2ccc(F)cc21)c1cccc(F)c1
",3.4802,0.909199759502,2.7343490087512765
"CCn1c(C(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)cc2ccccc21
",2.7468,0.918741655258,3.1326725665524906
"Cc1cc(C(=O)N(C)Cc2cccc(Cl)c2)c2c(=O)[nH]n(C)c2n1
",2.49562,0.792288807946,2.4597999368571504
"Cc1nsc(N(C)C(=O)[C@@H]2CCC[C@H]2C[NH3+])c1C(=O)[O-]
",-0.56398,0.837190933077,4.732922148080201
"Cc1nn(Cc2ccccc2)c(C)c1CN1[C@@H](C)COC[C@H]1C
",3.15744,0.856336535785,3.1006113327631883
"COc1ncnc(N)c1CN1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1
",2.6361,0.7136257236939999,3.0235943762657813
"O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Br)N1CCOCC1
",2.2235,0.665148884568,2.754316816355992
"O=C(CC1CCC1)NC1CCC(C(=O)N2CCSCC2)CC1
",2.427,0.863822267526,2.364910170373569
"S=C(NN=C1CCCCC1)NC1C2CCC1CC2
",2.9592,0.589500699253,3.457347032671969
"Cc1[nH]c2ccccc2c1C(=O)C[NH+](Cc1ccc(F)cc1)C1CC1
",3.04562,0.659145414559,3.5685972106712995
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1csc2c1CCCC2
",4.7778,0.834122231173,2.185919891317031
"CC(C)CCC(=O)NNC(=O)CSc1nncs1
",1.2138,0.6144102362830001,2.4763523490688364
"Cc1csc(NC(=O)C2CC[NH+](Cc3csc(C)n3)CC2)n1
",1.6500400000000002,0.8992816036810001,3.6470794011428014
"O=C(Nc1ccc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1)c1cccs1
",1.259,0.756355547413,4.0313262341988265
"C[C@H](NCc1ncc(-c2ccccc2)s1)C(=O)N1CCCC[C@H]1C
",3.6892,0.875685725377,3.0421906616955035
"COc1cc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc(OC)c1OC
",4.97567,0.6079254530830001,2.3601429658866038
"Cc1cc2nc(SCC(=O)[O-])[nH]c(=O)c2[nH]1
",-0.59838,0.571848259317,3.335017006816864
"CCN(CC)C(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",2.6632,0.922306344825,3.220047402183212
"CN[C@@]1(C(=O)OC)CCC[C@@H]([NH+]2CCC(COC)CC2)C1
",0.0015,0.722091552056,4.8083205076711275
"CCn1cc(NC(=O)C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)ccc1=O
",2.044,0.814617873538,3.2436605300418755
"O=C1O[C@@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)[C@@H]1O
",-3.6523,0.30441480453200004,4.1279784708387215
"O=C(Nc1ccc(Cl)cc1)N1C[C@H](O)[C@H](O)C1
",0.9093,0.7098717132439999,2.709784391157797
"O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
",3.8717,0.680151073431,2.918173127753395
"CN(C)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
",1.3418,0.857278381848,2.097842985833971
"Cc1ccccc1COc1cccc(NC(=O)C(=O)NCc2ncn(C)n2)c1
",1.95742,0.641738356587,2.3820106215857386
"CCOc1ccc(NC(=O)Oc2ccccc2)cn1
",3.0912,0.903655663907,1.8400190134545884
"C[C@@H]([NH3+])[C@H]1CCOC2(CCC2)C1
",0.9661,0.634202486249,4.820218117883091
"O=C([O-])[C@H]1C2CCC(CC2)[C@H]1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",1.6634,0.881296556653,3.8769980078748887
"O=C(C[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1
",3.4971,0.430558938071,2.9998727250650727
"Cc1cc(C)c(NC(=O)CNC(=O)CC(c2ccccc2)c2ccccc2)c(C)c1
",4.88876,0.567647378332,2.0237876978965623
"CCO[C@@H]1C[C@H](N(C)C(=O)[C@@H]2COCCO2)C1(CC)CC
",1.844,0.755745198897,4.220072308689985
"CNC(=O)c1cccc(C(=O)N[C@@H]2C[C@@](C)(OC)C2(C)C)c1
",1.9796,0.898326211189,3.3005632170463155
"O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1
",3.8613,0.691412190018,2.7767317287821878
"CC(=O)c1ccc(N2CCN(c3nc4nonc4nc3NCc3cccs3)CC2)cc1
",3.2156,0.450543610093,2.669921116958273
"O[C@H](CNc1cncc(Cl)n1)c1ccc(Cl)cc1
",2.9289,0.8979091618230001,2.7020994923863864
"Cc1nnc(-c2cccc(NC(=O)C(=O)NC[C@@H](O)CC(C)C)c2)o1
",1.50672,0.689087102339,2.814089424152858
"O=C(CCCc1ccccc1)NCc1ccccn1
",2.7207,0.856716781977,1.6252709215464964
"CCOC[C@H]1CCN(C(=O)c2cc(S(=O)(=O)NC)ccc2C)C1
",1.40172,0.8581782542280001,2.6575857010360497
"CCn1c(=O)oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc21
",2.5724,0.711405846001,2.054789867163466
"O=C(NCCn1cc[nH+]c1)c1ccc(Br)cc1
",1.4947,0.9214676437,3.145975844006962
"Nn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nnc1SCc1ccc(F)cc1
",2.7775,0.208689353551,2.4503645232765834
"Cc1ccsc1C(=O)NN1Cc2ccccc2C1
",2.71712,0.893695456432,2.4087053668203176
"NC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
",2.8608,0.860730587701,2.5311342402063683
"NC(=O)c1cc(OC2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)ccn1
",-0.0899,0.745273427737,4.4067580137744855
"COC[C@@](C)(NC(=O)c1ccc(-n2ccnn2)cc1)c1ccccc1
",2.5589,0.749451608959,2.8910754609421545
"Cc1cc2occ(CC(=O)Nc3c(F)cccc3F)c2cc1C(C)C
",5.32402,0.6723280494480001,2.306903410089685
"CCN(CC1CC1)Cn1ncc2cc([N+](=O)[O-])ccc21
",2.6339,0.597750066367,2.5558284327540743
"Cc1ccc2cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2c1
",2.26572,0.497191563862,2.2107462695303313
"C[NH+](Cc1c(Cl)nc2sccn12)C1CCN(c2cccc(F)c2)CC1
",2.872,0.747832569626,3.890917768634464
"Cc1cc(CN(C)C(=O)c2cn(C)nc2C(C)(C)C)no1
",2.28622,0.871269551824,2.70569252153107
"C[C@H]1c2ccc(F)cc2CCN1C(=O)[C@@H](C)Sc1ccccn1
",3.8472,0.776354638692,3.098182930396325
"O=C1COc2ccc(NC(=O)N[C@@H]3CCCc4ccc(F)cc43)cc2N1
",3.3557,0.758323394761,2.799734406536865
"O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccccc1Cl
",3.2903,0.474951850995,2.37805639510788
"CC(C)N(C[C@@H]1C[C@H]1C)C(=O)c1cnc(Oc2ccccc2)cn1
",3.7755,0.786819114236,3.0791954138544426
"Cc1ccc2c(COC(=O)c3ccc(-n4cnnn4)cc3)cc(=O)oc2c1
",2.43412,0.405797909459,2.2861058434948265
"CNc1nc([C@@H]2CCCCN2C(C)=O)[nH+]c2c1CN(C(=O)CCOC)CC2
",0.9321,0.8381310195559999,3.949307575267502
"Cc1ncc(-c2ccccn2)c(CCNC(=O)[C@@H]2C[C@H]2C)n1
",2.16172,0.920900493292,3.1472828116124933
"CC(C)c1ccccc1NC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21
",2.8757,0.8582975510549999,2.7323498680753278
"CC(=O)[C@H](C)n1c(CNC(=O)/C=C\c2ccccc2)nc2ccccc21
",3.5159,0.6781752581139999,2.666142123792582
"COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[NH+](Cc3c(F)cccc3F)C2)cc1
",1.0385,0.662249712263,5.09283502848858
"Cc1ccn(S(=O)(=O)c2ccc(C)c(N3CCCC3=O)c2C)n1
",2.17216,0.8656133822579999,2.7501243883584494
"C[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1cccc(N2CCCC2=O)c1
",2.5987,0.736470454046,2.6942985001974047
"CC[C@@H](NC(=O)Cn1nnc(-c2ccccc2Cl)n1)c1ccc(Br)cc1
",4.0235,0.6129548365290001,2.6612622901127487
"C[C@H](CCc1ccccc1)NC(=O)c1ccccc1N(C)C(=O)C1CC1
",3.8105,0.8000859333939999,2.460402528770796
"CCc1nc(C2(NC(=O)c3ccnc(OC4CCC4)c3)CCCC2)no1
",3.1576,0.8430153731990001,2.788130412540584
"Cc1nc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cs1
",2.40592,0.763244988099,2.3036033138934333
"CCn1cc(C(=O)N2CCC(Oc3ccccc3)CC2)cn1
",2.5866,0.869356094323,2.080674799494449
"Cc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1F
",4.03022,0.739762749023,2.5263369994036933
"CC(C)(C)OC(=O)N1CCC[C@H]([NH2+][C@@H]2CCCC2(C)C)C1
",2.528,0.849759879374,4.197636612797046
"C[C@H](CNC(=O)c1ncccc1C(F)(F)F)[S@](C)=O
",1.5972,0.925391911155,3.5386762192902044
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2
",2.9758400000000003,0.532069858658,2.9875309484653587
"CNC(=O)NC(=O)C[NH+](Cc1ccc(OC)cc1OC)C1CC1
",-0.2933,0.666634026203,3.740888997739346
"COC[C@H](C)CC(=O)N(C)Cc1ccc(C#CCO)cc1
",1.6614,0.817099446313,2.8412546489112103
"COc1cc2c(cc1OC)[C@H]1CN(S(=O)(=O)c3c(F)cc(F)cc3F)CC(=O)N1CC2
",2.2514,0.707284108491,3.0958884034810317
"Clc1ccc([C@@H]2c3[nH+]c[nH]c3CCN2Cc2cccnc2)s1
",3.0864,0.791488262221,3.995477315680079
"C=CCN(C/C=C/c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1
",2.3835,0.7239338740260001,3.071069604284776
"COC[C@@H](C)OC(=O)/C(C#N)=C/c1ccccc1Cl
",2.82508,0.469139942761,2.7936398842663603
"Cc1cccc(C(=O)[C@@H]2CCc3cccnc32)n1
",2.69772,0.752040079099,2.9536037040118654
"CC(=O)N[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C1
",0.72204,0.5384937752350001,4.362636290643037
"CC1(C)C[C@@H](NC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)CCO1
",4.579,0.70400801494,3.52028946852605
"CNc1cc(C)c(S(=O)(=O)NCCSC)cc1[N+](=O)[O-]
",1.58622,0.453425946731,2.520625519629464
"C[C@@H]([NH2+]Cc1csc(C2CC2)n1)c1ccc(Cl)s1
",3.56,0.876951115709,4.033027094196342
"C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1
",3.4477,0.859634668485,2.700019834699523
"CC(C)[C@H](C)C(=O)N1CCc2c(sc(N)c2C#N)C1
",2.37878,0.902443164049,3.1783420596927434
"CC(C)[C@@H](CO)C[C@@H]1CSc2ccccc21
",3.5305,0.8426224593889999,3.498676366498634
"C#CCOc1cc(F)ccc1NC(=O)C(=O)N1C[C@H](C)O[C@H](C)C1
",1.412,0.677350839092,3.2666468489864737
"C[C@@H](C(=O)N(C)C)[NH+](C)Cc1cc(C(C)(C)C)ccc1O
",1.1811,0.886353147057,4.054375614146574
"CCN1CC(=O)Nc2cc(C(=O)NC[C@@](C)(O)c3ccccc3)ccc21
",2.1025,0.771973093733,2.88426743920283
"N[C@@H](C[NH+]1CCCCC1)C(=O)[O-]
",-2.8676,0.50283319056,5.563043233725798
"NC(=O)C1CCN(C2=NC(=O)/C(=C/[C@H]3C=NN=C3c3ccccc3)S2)CC1
",1.8019,0.812616802468,3.5736728197396284
"O=[N+]([O-])c1cccc(/C=N/[C@H]2N=NC=[NH+]2)c1[O-]
",-1.0544,0.428156615403,5.023910998913762
"CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1Br
",4.2793,0.574487299004,2.7303869274942207
"O=c1cc(CN2CCC[C@@H]2C[NH+]2CCC[C@@H]2CO)[nH]c2ccnn12
",-0.9734,0.691044779156,5.053416748026538
"CCCCN(CCCC)c1nc(Cl)ncc1F
",3.6757,0.680812894753,2.53813630360815
"C[C@@]1(C(=O)N2CCC(NC(=O)c3cccnc3)CC2)CC1(Cl)Cl
",2.3863,0.846729527857,2.8589703164206646
"N#Cc1cccc(-c2nc([C@H]3CC(=O)N(Cc4cccs4)C3)no2)c1
",3.18588,0.710952251839,2.9851418729548005
"CCOC[C@@H](O)C[C@@]1(C(=O)[O-])CC[C@H](C)C1
",0.3302,0.728535725113,4.2336229535018965
"CSc1ccc(NCc2noc(C)n2)cc1F
",2.85112,0.8428271965780001,2.4895963895328634
"CCCN1C(=O)CCc2cc(NC(=O)N(C)C3CCC(CO)CC3)ccc21
",3.3906,0.81452803389,2.4683889173036078
"COc1ccccc1NC1CCN(c2ccc([N+](=O)[O-])cn2)CC1
",3.0793,0.662784168849,2.1031812989732948
"COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCN2[C@H]1c1ccccc1F
",3.9975,0.7998802021979999,3.1178381955826326
"CCCNC(=O)N[C@H](CC)c1cccs1
",2.9084,0.789333679788,2.541692233679319
"CC(=O)NC[C@H]1CCCN(c2nc(-c3ccccc3)nc3ccccc23)C1
",3.6493,0.751140167973,2.5184611651819164
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C(F)(F)F)n1C
",2.6899,0.799700527114,3.014704500532848
"CC1CCN(C(=S)SCC(=O)Nc2ccccc2)CC1
",3.3751,0.851087742588,2.0420121516667433
"Cc1cc(COC(=O)c2ccc(N3CCCCC3=O)cc2)on1
",2.85692,0.805396054,2.1472943184283797
"COC(=O)N1CC[C@H]([NH2+][C@H]2CCCOc3ccc(Br)cc32)C1
",2.0669,0.871197216154,4.089765973611785
"Cc1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n(C)n1
",-0.30176,0.466478428779,3.9600762148986863
"CCC[NH2+][C@H](CC(F)(F)F)c1ccc(Cl)cc1F
",3.446,0.780978383129,3.95910984306512
"CC(C)[NH2+][C@@]1(C(N)=O)CC(C)(C)OC1(C)C
",0.1598,0.7421885247229999,4.6467811616523065
"[NH3+][C@H]1CCCCC[C@@H]1C(F)(F)F
",1.7395,0.556753273863,4.094034452558139
"Cc1cccc(NC(=O)C[C@@H](C)[NH2+][C@H]2CCN(c3ccccn3)C2)c1C
",2.2578400000000003,0.839165226202,3.6679123494289314
"CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
",4.20124,0.63388007136,4.162601002154316
"Cc1cc(NCCn2c(C)nc3ccccc32)[nH+]c2ccccc12
",3.73254,0.605237079316,3.098193463330676
"CCCCN(C(=O)N[C@H]1CCc2c(O)cccc21)[C@@H]1CCS(=O)(=O)C1
",2.3783,0.838077703182,3.3351079185357357
"O=C(c1cccc(S(=O)(=O)NC2CCCCC2)c1)N1CCCc2ccccc21
",3.8906,0.821867750448,2.104484467739585
"CCC[C@H]1CN(C(=O)Cn2ccccc2=O)CCO1
",0.8758,0.823274959795,2.7353853477772088
"Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(-n2cnnn2)cc1
",1.91062,0.792289120762,2.1416271102519406
"O=C(N[C@@]1(C(=O)[O-])CCCc2ccccc21)C1CCN(C(=O)C2CC2)CC1
",0.7329,0.86186404595,3.2023294376156795
"C/C(=C1\SC(=S)N(Cc2ccccc2)C1=O)c1ccc(F)cc1
",4.6172,0.5726519749310001,2.177565335104012
"Cc1ccc(C)n1CCN1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.21634,0.8378208029649999,2.043146152406308
"c1cc(-c2nc3c(c(N4CCCCCC4)n2)CCC3)ccn1
",3.4077,0.833865371936,2.2342702103336105
"O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCC[C@@H]1c1cccs1
",5.1805900000000005,0.405742538067,2.9100584713141924
"Cc1c(Cl)cccc1NNC(=O)NCCC(=O)NC(C)C
",2.18922,0.60955969556,2.195057385614355
"COc1ccc(N2CCN(C(=O)c3cn(C4CC4)c4c(OC)c(F)c(F)cc4c3=O)CC2)cc1
",3.5942,0.55733951058,2.4714973677266614
"O=C(C[NH+]1CCC(Cn2cc[nH+]c2)CC1)NCc1ccccc1Cl
",0.5669,0.802639412836,4.296839177616392
"COc1ccc(N[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)cn1
",2.8684,0.9359403441700002,2.9682080191537215
"CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1F
",3.5421,0.796603019695,2.0931235326882245
"CC(C)(C)OC(=O)N1CC[C@H](Nc2nc3ccccc3nc2N)C1
",2.6333,0.8766419579160001,2.7709673330035223
"COC(=O)[C@H](C)NC(=O)N1CCC(O)(c2ccc(C)cn2)CC1
",0.94452,0.820548451448,2.9711483383986863
"O=C(Nc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1)c1ccccc1
",4.0751,0.615088388861,1.910197549756244
"CC[C@@H](NC(=O)NCCCn1cc[nH+]c1)C(=O)N1CCOCC1
",-0.3711,0.695178621952,3.7395197669701146
"CC[C@@H](CSC)N(C)C(=O)c1ccc(C(N)=O)cc1
",1.9991,0.871002513777,2.7648823311859574
"CC(C)[C@](O)(C(=O)[O-])[C@@H](C)c1ccc2c(c1)OCCO2
",0.6983,0.8926609422890001,3.6471170198750738
"CC[C@@H]1COCCN1C(=O)c1cc(Cl)c2ccccc2c1O
",3.4498,0.902499231197,2.7551673710341564
"C[C@H]1CCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)[C@H]1CO
",2.0353,0.882818707816,3.456470517625528
"CCc1cc(N(C)C[C@@H](O)C2CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
",2.8213,0.6101500131409999,3.0744793907080417
"O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)NCc1ccccc1
",4.1552,0.520329451416,1.953899853647924
"CCC(=O)N1CCC[NH+]([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
",1.8383,0.866599158662,3.890805831318188
"COc1ccc2oc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2c1
",3.238,0.43327423206,2.965718462598812
"C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cn2cncn2)cc1
",2.8715,0.743311333151,2.3819369994036936
"C[C@H]1CCCCN1C(=O)c1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)N(C)c2ccccc23)cc1
",4.6029,0.5561079537470001,3.7432442029743367
"CC(C)Nc1ncccc1C(=O)NCCc1ccccc1[N+](=O)[O-]
",2.7826,0.597911938145,2.160543940614588
"C[NH2+]Cc1c[nH]c2c(OC)cccc12
",0.8697,0.753828478686,3.250329431845984
"Cc1ccc(C[NH+]2CCC[C@@](C)(CO)C2)cc1F
",1.31142,0.842199553644,4.489227624834523
"COc1ccc(C[C@@H](C)CNC(=O)C2(C#N)CCC2)cc1
",2.68388,0.870578996849,2.7359737470544463
"O=C(Cc1cccs1)Nc1cnoc1
",1.9173,0.842869338426,2.4739398727465467
"c1cncc(-c2n[nH]cc2CN2CCSC3(CCCCC3)C2)c1
",3.7234,0.905975651602,3.707840168307908
"CCCCCn1c(=O)c2ccccc2n2c(Cn3nnc(-c4ccccc4)n3)nnc12
",2.9362,0.376640286487,2.4909238219455934
"CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1C1CCCCC1
",4.465,0.740809191583,2.5159196917113853
"CN(CCCNC(=O)CN1CC[S@](=O)C(C)(C)C1)c1ccccc1
",1.472,0.763608396674,3.2415133720391136
"CCC[NH2+][C@@H]1COC[C@H]1c1nc2cccc(C)c2o1
",1.59202,0.917133364846,4.420339631877617
"COC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)cc1
",4.18742,0.4431087943150001,2.0278077196931257
"Nc1ccccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
",3.7365,0.614362138708,1.9528906026924808
"Cc1nonc1C[C@@H]1Cc2ccccc2C1=O
",1.97572,0.7924067640160001,3.0487241268572465
"C[C@H](CO)[C@H](C)NC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",3.1353,0.689736944506,3.404700769793635
"Cc1ccc(N[C@@H]2CCCc3cccnc32)cc1I
",4.48412,0.760436982894,2.83434781863968
"O=C(CSc1nc(C2CC2)n[nH]1)N1CCN(C(=O)Nc2ccccc2)CC1
",2.1505,0.770820382034,2.383060873080625
"CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(N3CCCC3)c2CO1
",3.66648,0.7047266006530001,2.664096246822432
"CCCn1cc(CC)cc1C#N
",2.33218,0.6710032052880001,2.859267435533713
"Cc1ccc(OCCCC(=O)N(C)CC(C)(C)O)cc1
",2.38332,0.7800704555660001,2.1217619492375905
"COc1ccc(-c2nnc3sc(NC(=O)c4cccc(C)c4)nn23)cc1OC
",3.4307199999999995,0.545206502684,2.2231190831242014
"Cc1cc(N2C[C@H](C)C[C@@H](C)C2)n2nc(C)c(-c3ccccc3)c2n1
",4.49544,0.661757450949,3.123257697207768
"CC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
",3.4189,0.776324399946,3.084514345840516
"Cc1ccccc1[C@@H]1C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
",3.45338,0.820162737413,3.1006732670093267
"Cc1c(C(=O)N2C[C@H](C)CC[C@H]2C)oc2c1C(=O)CCC2
",3.36762,0.78097660135,3.332561378956477
"C[NH+](Cc1nnc(C2CCC2)o1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",0.7076,0.8760936714499999,4.609043496503407
"C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccco1)C(=O)NCc1ccco1
",0.812,0.704981296412,2.8567910510530634
"CC(C)(C)OC(=O)N1C[C@@H](C[NH3+])CC(F)(F)C1
",1.1206,0.768769717298,3.833556366046628
"CCOc1cc(Br)c(CC(=O)Nc2c(F)cccc2F)cc1OCC
",4.7059,0.682786560394,2.1220572562435334
"Cc1ccn(C)c(=O)c1NC(=O)NNc1nc2ccccc2s1
",2.45202,0.64384635151,2.5196761043347795
"COc1cccc(CN(C)C(=O)C[NH+]2CCCC2(C)C)c1
",1.1109,0.893182225917,3.7663973544815015
"OCc1ccc(OC/C=C/c2ccccc2)cn1
",2.6661,0.8713169793200001,2.1285466306363268
"C[C@H](O)[C@@H](C)S(=O)(=O)CC(=O)Nc1cccc(Cl)c1Cl
",2.116,0.8633276124950001,3.2137795445299053
"C[C@@H]1Oc2ccc(NC(=O)N[C@H]3CCCc4ccccc43)cc2NC1=O
",3.6051,0.753727760252,2.998724765229348
"Cc1ccc2cccc(N/C=C(\C#N)c3nc(-c4ccc5c(c4)OCO5)cs3)c2n1
",5.372000000000001,0.439073033773,2.6927329488221066
"COc1ccc(-c2nc(C(=O)N3CCc4ccccc43)cs2)cc1OC
",4.0302,0.6743296714489999,2.096727335617505
"c1ccc(C[C@@H]2CCCC[C@H]2[NH2+]Cc2cccnc2)cc1
",2.9465,0.8886088816809999,3.608013709384668
"CN(C)c1c(Cl)cccc1NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
",3.8447,0.6464044255610001,2.25851862129771
"Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1C(=O)[O-]
",1.00452,0.8555825488809999,2.934412532324478
"O=C(CCOc1ccccc1)Nc1nc2c(F)cc(F)cc2s1
",3.9821,0.740885179198,2.037823689057749
"C[C@H]1CN(C(=O)C[NH+](C)[C@@H]2CCC[C@@H]2S(C)(=O)=O)C[C@H](C)O1
",-0.8974,0.7592124580140001,4.873541907261632
"COc1ccc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1OCC(N)=O
",2.345,0.795467188002,3.1661183078897146
"O=C(NCc1ccc2c(c1)OCO2)c1c[nH]cc1-c1ccc(Cl)s1
",4.0553,0.710275290913,2.5288317050889186
"CC[C@@H](C)C[C@H](C)[NH2+][C@@H]1CCOC2(CCOCC2)C1
",2.1027,0.833487121883,5.181686361410796
"NC(=O)N1CCC([NH+]2CCS[C@H]3CCCC[C@@H]32)CC1
",0.4724,0.750556004506,4.9884204000485495
"c1csc([C@H]([NH2+]C2CC2)C2CC2)n1
",1.32,0.7798222842129999,4.462951552736917
"COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(F)cc2)cc1OC
",3.6231,0.4989197142670001,2.253878688576864
"O=C(c1ccnn1C1CCCC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",1.7899,0.845568270231,3.243937518449406
"Nc1cc(F)c([C@H]([NH3+])C(=O)[O-])cc1F
",-1.4201,0.60950370568,4.137233656611496
"O=C(COc1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1F
",4.0582,0.621272300149,1.898045267479329
"CC(C)C(=O)Nc1ccc(C(=O)Cn2cnc3cc(F)ccc3c2=O)cc1
",3.013,0.695621315669,2.069306884914946
"CCOCCC[C@]1(O)C[C@@H]1C
",1.574,0.620935537236,3.3711979356703434
"CCN(C1CC[NH+](Cc2ccc(O[C@@H](C)C#N)cc2)CC1)S(C)(=O)=O
",0.80628,0.787336902677,4.183769022815064
"CCN[C@H]1[C@@H]([NH+]2Cc3ccccc3C2)CCCC1(C)C
",2.1419,0.865546978237,4.615492593424331
"CC[NH+](CC)CCNC(=O)c1c(C)cc(C)cc1C
",1.26636,0.805248499391,3.303119531759811
"CC(=O)N1CC[C@@H](C(=O)N2CCOC[C@H]2C2CC2)C1
",0.4922,0.7455959720090001,3.1485944834411472
"Cc1cc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)sc1C
",1.21304,0.8513546576100001,3.7081554814135353
"O=C(c1ccccc1)N1CCC2(CC1)C[C@H](c1ccccc1)C[NH+](C1CC1)C2
",3.1438,0.86394850388,4.21746087070981
"C[NH+]1CCCC[C@H]1CCC(=O)N1CCC(O)(C[NH+]2CCCC2)CC1
",-1.134,0.625039044388,5.403122434270755
"N#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
",4.09738,0.653609075015,2.1387969158309783
"Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C#N)cc2)cc1
",3.1910000000000003,0.669303396009,1.8104974061099317
"Cc1noc([C@@H](C)NC(=O)Nc2ccc3c4c(cccc24)CC3)n1
",3.51252,0.7553972579870001,2.879980022066569
"O=C1NC=CN2NC(c3cccc4ccccc34)=C[C@H]12
",1.9705,0.8309752538070001,3.4563343813042784
"O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])s1
",3.612,0.553449130795,2.3321778794827104
"CC(=O)N[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C1
",0.41362,0.540163130786,4.219491314666944
"COc1ccccc1COC1CCN(C(=O)N[C@@H]2CC[C@H](SC)C2)CC1
",3.6699,0.798424175046,3.197455842152424
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N(C)Cc2ccccc2Cl)C1
",3.7661,0.79341513043,2.679474868075326
"CCOc1cc(C)ccc1NC(=O)CS(=O)(=O)C1CCCC1
",2.68962,0.8688686569059999,2.2433768250303885
"COC(=O)c1ccsc1N1CC[C@H](Nc2ccc(F)c(F)c2)C1=O
",3.0303,0.850148731806,3.0578203754834297
"O=C(c1cnccn1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
",3.084,0.740014438202,2.538584303496364
"CCc1cccc(C(=O)NCc2csc(N(C)C)n2)c1O
",2.4071,0.8902709328820001,2.3534155037212936
"C[C@H]1SCCC[C@@H]1Nc1c(F)cc(F)cc1F
",3.7999,0.842317013862,3.5107372553149165
"COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H](c2cnn(C)c2C)NS(=O)(=O)N1C
",1.60882,0.77737664212,3.568047298161142
"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1[C@@H](C)Cc1ccc(C)s1
",2.51912,0.896706202459,4.991305164897426
"CCOC(=O)[C@]1(C)NN=C(c2ccccc2)S1
",1.9639,0.837774628471,3.243059075836838
"Cc1ccccc1C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)C(C)C
",2.94212,0.622671397657,2.4796895590731687
"O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1
",0.2062,0.534088357379,2.626039772973833
"Nc1ccc(SCc2ccc(Cl)cc2)nc1
",3.6095,0.824732362033,1.9666300806995023
"CCNC(=S)Nc1ccc(N)c([N+](=O)[O-])c1
",1.4833,0.32370409141600004,2.159579244579101
"COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F
",2.9358,0.858533636232,1.754468098107667
"CCCNC(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)C1
",1.3414,0.797880786002,3.0813249764176893
"C[C@H](CC1CCCC1)C(=O)N[C@]1(C)CCS(=O)(=O)C1
",1.8962,0.863924858504,3.4966023376334
"Cc1cc(Br)cc(C)c1N(C)C
",3.13194,0.703761435827,2.2157167475120563
"Cn1cc(C[C@@H]2CCN(c3cc[nH+]c4ccc(Cl)cc34)C2)cn1
",3.1098,0.731152328576,3.84752665560387
"CC(C)(C)C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)C1
",3.6125,0.640716960972,3.3175512169091945
"[NH3+][C@@H](CC(=O)[O-])N1CCOCC1
",-2.9734,0.515929471681,4.3257593176418805
"Cc1ccc(CN2CC[NH+](Cc3c(C)nn(C)c3Cl)CCC2=O)cc1
",1.50774,0.905170192465,3.8281340873157808
"CCC[NH2+][C@H]1CCCc2nc(-c3cscc3C)ncc21
",2.86432,0.932667170502,4.3008647549049615
"CCn1cc(C[NH+]2CCc3ccc(N)cc3C2)cn1
",0.6264,0.8068757168430001,4.191386699758562
"CNC(=O)CC1CCN(C(=O)[C@H](C)OCC(F)(F)F)CC1
",1.3285,0.842492943511,2.9026510869559217
"C[NH2+][C@H](Cc1cccs1)[C@]1(C)CCCO1
",1.4215,0.8338899796320001,4.520498147700193
"CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1C)S2
",4.20872,0.590044360793,3.3000317881418866
"Cc1ccc(-n2ncc3c(=O)n(NC(=O)Cc4ccc(F)cc4)cnc32)cc1
",2.34252,0.592539624215,2.3123558138934333
"COc1ccc([C@@H]2C[C@H](C)[NH+](CCn3nc4ccccn4c3=O)C2)cc1
",0.9655,0.7543263241179999,4.218175938994685
"COC[C@@H](O)C[NH+]1CCC(NC(=O)c2ccc3nc(C)c(C)nc3c2)CC1
",0.03104,0.6836889271559999,3.8725506926764073
"Cc1cc([C@@H]([NH3+])CC2(CC(N)=O)CCCCC2)ccc1F
",2.63312,0.857625316986,3.5585498743754007
"Cc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1C
",4.54694,0.7842626959810001,2.8663459558343036
"CCOCC(=O)N1CCN(Cc2sccc2Br)CC1
",2.1913,0.821159682246,2.2849181742937485
"CC[C@@H]([NH2+][C@@H](C)[C@@H](C)O)C1CCCCC1
",1.6780000000000002,0.723441871321,4.449190292537566
"C[C@H]1CCCCN1C(=O)CSc1nncn1-c1ccccc1F
",2.8995,0.8002646335070001,2.7061980886484367
"O=[N+]([O-])c1cccc(F)c1CSc1ncc[nH]1
",2.7493,0.513562280525,2.581030043379016
"O=C1C[C@@H](Cc2ccc(Br)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
",3.4795,0.445644669788,2.596954244599388
"Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)o1
",3.26322,0.622678387815,2.5186464416642633
"CCN(CC)/C(N)=[NH+]/Cc1ccc(F)cc1CSC
",0.9258,0.6120679365649999,3.452731192045228
"O=C(Cc1cccc(F)c1F)N(Cc1ccccc1)C[C@@H]1CCCO1
",3.7151,0.7761442451430001,2.5432523840190786
"CN(CCC#N)c1cc(-c2ccccc2)nc2ncnn12
",2.14118,0.733546056505,2.599696079448563
"C[C@H]1COC[C@@H](C)N1C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
",1.8755,0.773143099756,3.5193547317225486
"Cc1nc(-c2ccc(N3CCN(C(=O)c4cc(C5CC5)on4)CC3)[nH+]c2)no1
",1.68692,0.682803612608,3.4128451515002687
"Cc1cc(Cl)cc2sc(N)nc12
",2.84032,0.7022344431649999,2.2892380649043425
"Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(F)cc3)CC2)nc(C(C)C)[nH+]1
",2.6158200000000003,0.85553150793,3.35101416587788
"COc1cccc(CNC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)c1
",1.0948,0.73875335956,2.5650579145007453
"CC[C@H](CSC)N(C)C(=O)N[C@H]1CCC[C@@H]1SC
",3.0535,0.806402601223,4.12159048462812
"CNC(=O)c1cccc(OC(=O)[C@H]2C[C@H]2c2ccccc2Cl)c1
",3.4087,0.6766489834280001,2.784401391934788
"C[NH+]1CC[C@H](Nc2nc(Cl)ncc2F)C1
",-0.032,0.723488559358,4.7782856253388335
"Cc1ccc(-c2nc(Nc3ncccn3)sc2C)cc1
",3.96054,0.7625172093989999,2.120887148176584
"Cc1ccccc1NC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
",3.10574,0.901301640596,2.0345241264175264
"O=c1[nH]c2scc(-c3ccccc3Cl)c2c(=O)n1-c1ccc(Cl)cc1
",4.7143,0.515847627123,2.325221767054217
"CC1(C)CN(C(=O)Nc2ccn(-c3ncccc3Cl)n2)CC[S@]1=O
",2.2955,0.884189502667,3.6223508002825118
"Nc1nccc(-c2ccc(Cl)c(Cl)c2)n1
",3.0326,0.8236357792910001,1.9549792726500712
"O=Cc1ccc(O[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
",3.5972,0.488617310731,2.968797928736633
"O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S
",3.1415,0.540519111547,3.0028736477553415
"O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCC4(CC3)OCCO4)CC2)Nc2ccccc21
",0.9162,0.7375541923960001,4.080360819518211
"[NH3+][C@]1(CO)CCC[C@H]1CCn1cc(Br)cn1
",0.8088,0.875057119154,4.372851751114018
"CCC1CCC(C#N)([C@H](O)CCSC)CC1
",3.21058,0.7913212902269999,3.7314109868271306
"COc1ccc(CNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
",2.4204,0.879325566193,1.6573094845122966
"Cc1ccccc1CNC(=O)Nc1cccc(S(N)(=O)=O)c1
",1.96412,0.806994934947,1.7980028023317765
"[NH3+]C[C@@]1(O)CCC[C@H]1CCOc1ccc(F)cc1
",1.3677,0.842428098558,3.628984222119592
"CCN(CC1CC[NH2+]CC1)C(=O)c1ccccc1F
",1.2612,0.884313855743,3.2018720204475954
"Cc1csc(=O)n1CC(=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1
",3.83342,0.544385835587,2.730777797155969
"Cc1ccc(F)c(C(=O)[C@H]2C[NH+](C)CCN2C)c1
",0.14552,0.77633139488,4.2244505070951215
"CC(C)c1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1
",3.9388,0.708197044074,1.9154032940374657
"Cc1cccc(CNc2ccc3c(c2)CCC3)n1
",3.49082,0.8653196138160001,1.9924885754839323
"CC(C)CCO[C@H]1CCN(C(=O)C(=O)Nc2cccnc2)C1
",1.6837,0.847071351381,2.7894522345577286
"CN1C(=O)C[C@H](C(=O)N2CCN(CCS(C)(=O)=O)CC2)[C@@H]1c1cccc(F)c1
",0.5339,0.72051688163,3.2072050062425355
"C[C@]([NH3+])(CCc1cccs1)c1cc(F)cc(F)c1
",3.1162,0.870723215899,3.413822804603581
"Cc1cc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)ccc1OC(C)C
",2.24532,0.837695500535,2.827476621472581
"Cc1nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)sc1C(=O)Nc1ccc(Cl)cc1
",5.37702,0.574102761322,2.5703620768239173
"COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc4c(c3)OCO4)CC2)cc1OC
",2.5206,0.7130525349690001,2.951740503111456
"CO[C@H](C)C(=O)c1cc(Cl)ccc1Cl
",3.2110000000000003,0.7375991607410001,2.4481350079628488
"O=C(CNc1ccccc1OC[C@@H]1CCCCO1)N1CCCCCCC1
",3.8391,0.811106222796,2.558889203739662
"C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc2c(c1)OCCCO2
",2.3372,0.897064159024,2.5833417449920937
"CCc1nn(C)cc1C(=O)Nc1ccc(C[NH+]2CCC(C)CC2)cc1
",2.0496,0.8784979411589999,3.4779394268592
"CC(C)c1cc(C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)on1
",3.495,0.7944960545630001,2.3523555002995598
"Cc1ccc(CN2CCN(/N=C\c3c(F)cccc3Cl)CC2)cc1
",3.93922,0.755102561007,2.1900669177023917
"C[C@]1(C(=O)NC2CCCCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccccc1F
",4.8192,0.578097564864,2.996054022055091
"Cc1ccc([C@H]2CN(c3ccc4nnc(C)n4n3)CCO2)c(C)c1
",2.62746,0.723174037426,3.005717145812387
"O=C1CC[C@@H](CC(=O)N2CCC(Oc3ccccc3)(C(=O)[O-])CC2)N1
",-0.1548,0.825329915805,3.3785460730765
"O=C1C[C@@H](CC(=O)N2CC[C@@H](Oc3cccc(Cl)c3)C2)CO1
",2.2729,0.799252536993,3.164983556029367
"Cc1cc(C)c(NS(=O)(=O)c2ccc(N3CCCCC3=O)cc2)c(C)c1
",3.92956,0.854468003865,2.0911160279251995
"C[C@H](OC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1)C(N)=O
",2.7942,0.7710094046420001,2.580607149905365
"Cc1ccc([C@H](C)NC(=O)NC[C@@H](C)N2CCOCC2)cc1F
",2.21502,0.875842699893,2.9042023756625976
"Cc1ccc(F)cc1NC(=O)NC[C@@](C)(O)c1ccc(F)cc1
",3.30242,0.7951553834999999,2.5060252614756098
"Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)N[C@@H](CCO)C(C)C
",3.30772,0.7646934284639999,3.625767465612969
"Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1N
",3.76904,0.459701270916,2.122924536881996
"COc1ccc(-n2ccnc2SCc2coc(-c3ccc(C)cc3)n2)cc1
",5.13662,0.418697561015,2.2530747447007293
"Cc1ccc(OCCCC(=O)N(C(C)C)C(C)C)c(Br)c1
",4.56192,0.6409302076910001,2.1620158731794223
"Cc1ccc([C@@H](C)NC(=O)Nc2cccc(CS(C)(=O)=O)c2)cc1F
",3.56142,0.831169999443,2.494255664562065
"Cc1noc(C(C)C)c1C(=O)Nc1nnc(C2CCCCC2)s1
",4.25792,0.866683744636,2.535562968240105
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccccc1C[NH3+]
",0.4697,0.8311310362630001,3.6880285660109937
"C[C@H](SC1=NCCS1)C(=O)Nc1ccc(Cl)cc1Cl
",4.1564,0.8670014820149999,2.8541250187980114
"COC[C@@H](C)CC(=O)N1CCCC[C@@H]1CC(=O)[O-]
",0.1801,0.696744686428,3.5536297849601137
"CC[C@]1(C)C(=O)N=C2c3ccccc3C(=O)N21
",1.5979,0.739084582912,3.194998130664988
"C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccccc1OC
",4.438,0.590117483775,2.461825337926671
"Cc1cc(C)cc(NC(=O)CCCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)c1
",4.33994,0.446796868011,2.6481694860957656
"Cc1c(Cl)cccc1NC(=O)NCCCn1c(-c2ccncc2)nc2cccnc21
",4.666919999999998,0.424168948609,2.3249435287594107
"COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCCCO3)c1
",2.2336,0.792611649284,2.0819748523549717
"CCOC(=O)CNS(=O)(=O)c1cccc(Cl)c1F
",1.3205,0.8409786632170001,2.0654019644534536
"O=C([C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CCC[NH2+]CC1
",1.6444,0.848851605634,3.5451255911251387
"COCCN1CCN(C(=O)Nc2ccc3oc(C4CC4)nc3c2)CC1=O
",2.0277,0.887757652006,2.4683662878004604
"Cc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)[NH+]2CCCCC2)cc1
",3.29742,0.777208651636,3.5472389224806165
"CCC(=O)N[C@@H]1CCCN(C(=O)NCCCCC2CCCC2)C1
",3.0471,0.699386108539,2.6369064802568296
"CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1
",3.8547,0.8104253307529999,1.846971598167592
"Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1
",2.38112,0.85297149065,2.467126131461661
"[NH3+][C@H](Cc1ccc2nnnn2n1)C1CC1
",-0.9177,0.73646409374,4.090751395447784
"CC(C)[C@H]1CCCN(C(=O)c2cccc(Br)c2)CC1
",4.3474,0.7587843316130001,2.311679735779144
"COc1cccc(Nc2nc(C)c(C(=O)Nc3ccc(C)cc3)s2)c1
",4.7644400000000005,0.6631484559899999,1.9033333596869344
"Cc1ccc(/C=C/C(=O)O[C@@H]2CCS(=O)(=O)C2)c(C)c1
",2.04694,0.635030620213,2.9249153698073016
"Cc1ccc(C(=O)NNC(=O)[C@@H]2CCCO2)s1
",0.99652,0.7845235462919999,2.7322629219906838
"C[C@H]1CCCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C1
",2.42818,0.841205231675,2.6638771096274585
"CN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)c1ccc([N+](=O)[O-])cc1
",0.3471,0.6490476239899999,3.794094315912369
"CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1cc(OC)ccn1
",2.59432,0.887651296409,2.5731702477393466
"CCc1cccc(C)c1NC(=O)[C@H](C)[NH+](C)CC(=O)N(C)C
",0.48732,0.8198215747930001,3.8494777204856
"Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1
",-1.97488,0.552749309613,3.1046178850084387
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1cccs1
",4.28144,0.674606019057,2.1971488638829246
"COC(=O)CCc1ccc(OC[C@@H]2CO2)cc1
",1.5698,0.56041605188,2.2750629219906853
"Cc1c(-c2[nH+]c(C(C)(C)C)n(N)c2N)cnn1C
",0.6046199999999999,0.7389881618590001,3.9438039693634375
"CC1=C(C(=O)Nc2ccccc2C)C2(CCCCC2)[C@H](C(N)=O)C(=O)N1
",2.38932,0.7259703036499999,3.5610183236100714
"C1=CC[C@@H]2CN(c3ncnc4sccc34)C[C@H]2C1
",3.0937,0.725950049975,3.5187422915011908
"CCOC(=O)CN(C)C[C@H]1CCC[NH+]1CC
",-0.4515,0.650466616111,4.683727904960172
"CC[NH+](CC)C[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(C3CCC(C)CC3)C2)C1
",1.1868,0.7789172485699999,4.076101911699315
"O=C(c1cccc(F)c1F)N1CCC[C@H]1[C@H]1CCC[C@@H]1O
",2.7304,0.906568695994,3.221626033457328
"COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(F)c(F)cc2F)cc1OC
",5.2261,0.391471871482,2.2071035764154896
"CNc1nc(C)nc(-c2ccc(Cl)s2)c1C
",3.51704,0.8696026043089999,2.601954419404276
"CCCC[C@H](O)[C@@H]1CCO[C@]2(CCSC2)C1
",2.8398,0.818553637862,4.57178511285557
"C[C@H]1C[C@H](C)C[NH+](Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)C1
",2.3824,0.645063502325,4.001944420419388
"CC[C@H]1C[C@]1(O)Cc1cccc(Cl)c1
",3.0435,0.8041484060140001,3.2505916721087122
"Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)o2)c1
",3.81302,0.566560832696,2.930300465100838
"COC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
",2.6305,0.6898346240809999,1.7716705435090925
"CC(=O)N1CCCN(C(=O)c2cnc3ccccn23)CC1
",1.0287,0.797351180782,2.2401113127398613
"COc1ccc(C(=O)N[C@@H](C(=O)Oc2ccc(Cl)cc2C)C(C)C)cc1
",4.01702,0.5896566179330001,2.3505503285303644
"CC(C)CC1(CN[C@H]2C[NH+]3CCC2CC3)CCCC1
",1.8596,0.7806123872849999,5.315117108391381
"COc1ccc(F)cc1C(=O)NCc1nccn1Cc1ccccc1
",3.0091,0.743085608415,1.9485185438689483
"O=C(C[C@@H](O)c1cc(Cl)cc(Cl)c1)NCc1cscn1
",3.1898,0.8714591754359999,2.927137272904204
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Oc2ccccc2)cc1
",4.0622,0.65284054365,2.5786020373445524
"COc1ccc(C(=O)NCc2cc3ccccc3n2C)cc1
",3.1169,0.792741455711,1.831903576966976
"C[C@@H](CCn1cc(N)cn1)C(N)=O
",-0.0232,0.705458103621,3.1290742494996135
"Cc1c(CNc2cnn(-c3ccccc3Br)c2)cnn1C
",3.28882,0.775198176933,2.4717066973552466
"CC(=O)c1ccccc1NCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",3.7171,0.697573998658,2.343226396037542
"CCN1C[C@@H](C(=O)[O-])CC1=O
",-1.3953,0.522434154138,3.4699092427603557
"CCCCC(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1C(C)C
",3.8402,0.8327144245199999,2.695481545816269
"CC[C@H](CO)[NH2+]Cc1ccc(-n2ccnc2)cc1
",0.7066,0.802056099091,3.81262707679293
"CC(C)(C[NH2+][C@H]1CCc2ccccc21)C(=O)[O-]
",0.0134,0.8190936449609999,4.19864984915926
"Cc1nn(C)c(C)c1CN(CCO)C(=O)CC12CC3CC(CC(C3)C1)C2
",2.96434,0.841287047361,3.843447809482132
"CC(C)c1cc(C(=O)NCCc2ccc(-n3cccn3)cc2)n(C)n1
",2.7017,0.748648586311,2.3413359599036205
"NC(=O)C[C@@H](C[NH3+])N1CCc2ccccc2CC1
",-0.4269,0.787501022537,3.2290433837891013
"O=C(Nc1ccc(Cl)cc1Cl)N1CCCSCC1
",3.9642,0.8220424263349999,2.1187900866253995
"Cc1cccc(CS(=O)(=O)NCc2nnc3ccccn23)c1
",1.65732,0.78289369051,2.2739211593845603
"Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1
",2.65632,0.818239413448,2.8166292035855096
"CCOc1cc2c(cc1/C=C/C(=O)OC[C@H]1CCCCO1)O[C@@H](C)C2
",3.5342,0.568858387755,3.2443768196346365
"Cc1ccc(CNc2ccc(C(=O)[O-])cc2Br)cc1
",2.73312,0.937887789904,2.260190598096361
"COC[C@H](C)Nc1ncnc(OC)c1[N+](=O)[O-]
",0.8402,0.591557670997,3.0288228300174387
"CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2c(F)ccc(F)c2C1
",3.1528,0.89459292598,2.903114353020227
"C=CCN(CC=C)C(=O)CN1C(=O)NC2(CCC(CC)CC2)C1=O
",2.0778,0.575164385405,3.2104120986856
"Cc1c(O)c([C@H]2C=CN=[NH+]2)cc2c3c(c(=O)oc12)CCCC3
",1.78702,0.793464852625,4.173723131402818
"CC(C)C[C@H](C(=O)Nc1nccn(C)c1=O)N1CCCCC1=O
",1.146,0.8929139448350001,3.0099571296074767
"COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
",3.9778,0.638812325219,1.5901300446626614
"C[C@H]1CN([C@H](C)c2ccc(Cl)s2)C(=O)NC1=O
",2.6504,0.896546464233,3.624905710449053
"C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1C[C@@H]1CCOC1
",0.6347,0.750050924238,3.544724316132465
"C=CCN1C(C)=C(c2csc(NC(=O)c3ccc4[nH]nnc4c3)n2)C[C@H]1C
",3.6779,0.641624767964,3.607212649140996
"C[C@@H](NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccn1
",2.3993,0.942923309934,2.596552572604504
"COc1ccccc1[C@@H]1CCC[NH+]1Cc1occc1C
",2.51662,0.924267821981,4.275027187867998
"Cc1nc2cc(NCc3ccncc3)ccc2o1
",3.14332,0.752080375839,2.1042949615506963
"CN[C@]1(C#N)CCC[C@H]1CCSCCCO
",1.77398,0.6730207221850001,4.1770609818832485
"CN(Cc1ccccc1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1
",2.8884,0.8043631264419999,2.3541602111106688
"CC(C)c1ocnc1C(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
",3.8505,0.878573972571,3.638261774359608
"COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.3485,0.6920242001279999,1.9889701748045283
"Cn1cc(COC(=O)[C@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)cn1
",2.0837,0.7702976346510001,2.645578714229172
"CC(C)[C@H](CNC(=O)C(=O)Nc1cc(C(C)(C)C)on1)N1CCOCC1
",1.3836,0.772649917998,3.1060023328640587
"Cn1ccnc1-c1nccn1C(c1ccccc1)c1ccccc1
",3.9213,0.553016907821,2.321066823491643
"C[C@@H]1CCc2sc(C(=O)NNC(=O)CCCNC(=O)c3ccco3)cc2C1
",2.4371,0.52162158064,2.887842019770366
"COc1ccc(OCCN(C)C(=O)c2sc3ccccc3c2[C@@H]2CC[NH+](C)C2)cc1
",3.0629,0.625349141379,3.847469294192608
"CC(C)[C@](C)(O)CNC(=O)Nc1cc(Cl)ccc1N(C)C
",2.9345,0.775824552837,2.947511726316563
"O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1
",1.0376,0.355302960009,4.26406411211031
"CCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
",5.3804,0.532704089234,2.3826723233364824
"Cc1cc(NC(=O)CCc2ccc(F)c(F)c2)no1
",2.83252,0.918930788796,1.9960503949033264
"Cn1c(C2CC2)nc2cc(Nc3ccc([N+](=O)[O-])cn3)ccc21
",3.4975,0.5753850224270001,2.390189003743064
"CC[C@H](C)c1ccccc1OCC(=O)N1CCC2(CC1)CNC(=O)C2
",2.7076,0.889280591427,3.398370054071698
"CC[C@H](C)NC(=O)CN1CCN(C(=O)c2ccncc2Cl)CC1
",1.4075,0.890407046725,2.5143911612008853
"O=C([O-])Cc1ccc(NC(=O)C2CCCC2)cc1
",1.1077,0.87604567411,2.1422090911502867
"Cc1nn(C(=O)Cn2cc(I)cn2)c(C)c1Br
",2.40394,0.716929951458,2.889233137024503
"Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2Cl)c(C)c1
",4.06606,0.894623776594,1.8276388723145125
"CC[C@H](C)[NH2+][C@@H](CC(=O)c1cc2ccccc2oc1=O)c1ccccc1
",3.469,0.5127452136,3.6463535136700953
"CO/C=C(\C)n1nnc2ccccc21
",1.896,0.681343781673,2.707490970307523
"Cc1csc(CN(C)C(=O)c2c(Cl)ccc(Cl)c2Cl)n1
",4.68392,0.7201315042759999,2.381249128724772
"CCn1c([C@H](C)[NH2+][C@@H](C)c2ccsc2)nc2ccccc21
",3.5033,0.751266399905,3.8228992038901635
"COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1
",3.5791,0.674928702105,3.1434712938011287
"Cc1ccc(CNC(=O)c2cnc(-c3ccccc3)nc2C)o1
",3.28344,0.789249312599,2.0488733394074004
"C[NH+](C)[C@@H](CNS(=O)(=O)c1cccc2cnccc12)c1ccco1
",0.9919,0.7078073991130001,3.6328279563573407
"CC[C@@H](O)C[NH+]1CCC(Nc2cc(C)nc3nc(C(F)(F)F)nn23)CC1
",0.68162,0.731197167712,4.36816332961379
"NS(=O)(=O)c1cccc(-c2ccc(C=O)o2)c1
",1.4065,0.843462343206,2.1552636358503765
"Cc1cc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)ccc1-n1cnnn1
",2.8191200000000003,0.617947832504,2.7206254363537834
"COCCn1ccc2ccc(NC(=O)C3(C#N)CCCC3)cc21
",3.3101800000000003,0.90463486138,2.555384528218589
"O=C(CCNC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1)NC1CCCC1
",1.7852,0.77244557051,2.4442598019881494
"c1ccc([C@@H]2OCC[C@H]2CNc2ncccn2)cc1
",2.6663,0.908541420731,3.0397706808286653
"CCn1c([C@@H](C)NC(=O)c2ccc(F)cc2)nc2ccccc21
",3.6863,0.776719282509,2.285004027325144
"C[C@H](OCc1ccccc1)C(=O)NNc1cccc(Cl)c1
",3.3884,0.788597283493,2.35727515288999
"CC1CCN(C(=O)COc2ccccc2C[NH+]2CC[C@@H]([NH3+])[C@H](O)C2)CC1
",-0.9161,0.664005225044,4.515558292425039
"CC(C)(C)OC(=O)NC1CC[NH+](C2CCC2)CC1
",1.1109,0.78620844756,3.767950119869466
"O=C(CC1=c2ccccc2=[NH+]C1)N/N=C/C1=C[C@H]2SC=C[C@@H]2S1
",-0.3284,0.602833040612,5.1341241799612405
"NC(=O)[C@@H]1CCN(C(=O)CSc2ccccc2F)c2ccccc21
",2.9236,0.860016305879,2.7489872323754394
"CC[C@@H](O)CN1CCN(c2ncnc3scc(-c4ccc(C)c(C)c4)c23)CC1
",3.86804,0.686754132348,2.8739177309666366
"Cc1cc(F)cc([C@@H]([NH3+])C2CCCCCC2)c1
",3.38752,0.7474235733679999,3.2444696527599137
"COc1cc(C)sc1C(=O)N[C@H]1C[C@H](C)N(c2ccccc2)C1
",3.46232,0.913182869105,3.087427664124136
"O=C(CC1CCCC1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
",4.066,0.555982169145,2.3591006361578515
"COc1ccc(OC)c([C@H]2CCC[NH+]2[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1
",2.6534,0.702538511232,3.9114864479753266
"Cc1ccccc1CC(=O)Nc1cc(Br)c(=O)n(C)c1
",2.63742,0.934373710586,2.1422967744124173
"C[C@H]1OCC[C@H]1C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1
",3.6549,0.750856017208,3.2525535883491634
"CCN(C[C@@H](C)C#N)S(=O)(=O)c1ccccc1
",1.85688,0.8084406787890001,2.5406495858702822
"C[C@H]1COC2(CC[NH+](Cc3ccnn3C)CC2)O1
",-0.2696,0.8146724634460001,5.214107070789211
"CC(C)CC1=[NH+][C@@H](c2cccc(=O)[nH]2)N(c2ccccn2)N1
",0.3185,0.777187325674,4.077716537996225
"CC(C)(CNC(=O)N[C@@H](CN1CCOCC1)c1ccccc1)c1ccncc1
",2.7319,0.7688890160430001,2.8149396754110825
"Cn1cnc(C[NH2+][C@H]2CC3(CCC3)Oc3ccccc32)n1
",1.325,0.935547345548,4.529490367567231
"CC(C)[C@H]([C@@H](C)O)[C@H]1CCOC1
",1.6759,0.707196644831,3.923187607092709
"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)[C@@H]1CCCN(c2cnccn2)C1
",2.8895,0.8212199176899999,2.995911116999247
"NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1
",3.6186,0.494337808056,2.538474915797705
"Cc1ccc(C(=O)NNC(=O)NC[C@H](C)c2ccc(F)cc2F)o1
",2.61392,0.7478536657279999,2.840753357426859
"CC(C)COC(=O)N1CCC(C(=O)NCC(C)(C)c2cccc(Cl)c2)CC1
",4.2384,0.7530252823899999,2.287008290320351
"Cc1cc(N2CCCC[C@H]2CC[NH3+])ncc1[N+](=O)[O-]
",1.28912,0.663612763776,3.5739343076223964
"CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2ccccc21
",3.5736,0.518103731365,1.9074716932058653
"N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2c1CCC2
",4.81498,0.548378202698,2.1774718607924903
"CC[S@](=O)[C@@H]1CCCC[C@@H]1Nc1cc(Cl)nc(N)n1
",2.2039,0.8358375981739999,3.913243184056993
"CC(=O)N1CCC(C(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)CC1
",-1.3414,0.731482613219,3.42752450892995
"CC1=CC(C)=NC(=O)[C@H]1CNC(=O)c1ccc(NC(=O)c2ccco2)cc1
",2.8253,0.84484793741,3.0313349032027244
"CC(C)(C(=O)NC[C@](C)(O)c1ccco1)c1ccc(Cl)cc1
",3.2345,0.8743760138850001,3.0809933511830394
"Cc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](c1cccs1)[NH+](C)C
",1.13612,0.7173895455920001,3.4864603504338523
"Nc1ccc2nc(CNc3cccc(Cl)c3)[nH]c2n1
",2.8056,0.6810920034000001,2.419551041426613
"Cn1c[nH+]c2c1CCN(CC(=O)NCC1(c3ccccc3)CCC1)C2
",1.4354,0.905172905581,3.3128223900227964
"C[C@H]1CN(C(=O)c2ccc(C[NH+](C)C)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
",1.801,0.881444879434,3.7716650068344766
"CN(C[C@@H](O)C1CC1)C(=O)CN(C)C(=O)c1ccc(Br)o1
",1.3434,0.841263657333,3.167866746296584
"CC(C)(C)OC(=O)N1CCCCC[C@H]1[C@@H]1CCCCC1=O
",3.9254,0.7114968489360001,2.9702266309458665
"CC(=O)Nc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCC2)cc1
",2.8216,0.707434155828,2.07391745981373
"O=C(NCC1(O)CCOCC1)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",2.7546,0.8783055914810001,3.2205870299747748
"C[C@H]1COC[C@H](C)N1CCCN1C(=O)c2ccccc2C1=O
",1.7819,0.801398321722,3.0489148215380513
"Cc1cc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H]3CCOC3)CC2)oc1C
",1.48794,0.8409630711339999,4.228887020923061
"O=C(CCc1nc(C2CC2)no1)N1CCC(c2ccc(F)cc2)CC1
",3.4249,0.817349623618,2.258528159253565
"CCOC[C@H]([NH3+])[C@H]1COc2ccccc2C1
",0.8847,0.834481817443,3.737630747769537
"Cc1ccc(F)c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c1
",1.62892,0.921056484677,3.1178758543739065
"CCNc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc(C)[nH+]1
",2.64342,0.8580489501809999,2.9671552690894405
"Cc1cccc(N2CC[NH+](CCC(=O)N[C@@H]3CCSC3)CC2)c1
",0.71172,0.847237020039,4.049492442056224
"COc1cc(/C=N/NC(=O)c2cccc(I)c2)ccc1O
",2.7693,0.471843647978,2.0657622644999662
"CC[C@@H]([NH2+]CC[C@@H](C)[S@](C)=O)c1ccc2c(c1)CCO2
",1.7931,0.8394018727689999,4.693438695471913
"O=C(Cc1ccccc1)Nc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
",4.3942,0.42561501437,1.8766058352609531
"CCC[C@@H]1CN(C(=O)Nc2cccc(Br)c2)CCO1
",3.4819,0.903048244018,2.546559706751568
"C[C@H]1CC[NH+](Cc2ccc(OCc3ccccn3)cc2)C[C@@H]1O
",1.4462,0.887007318065,4.1184692213567535
"N#C[C@@H](C(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1nnc2n1CCCCC2
",0.84598,0.608445026958,4.077022643626819
"CCc1ccc(C(=O)NCc2cccs2)s1
",3.302,0.871764225372,2.0756203817028482
"NC(=S)[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCO1
",1.7163,0.795423579118,4.430141312739861
"COCCn1nc(C)c(NC(=O)N2[C@@H](C)CC[C@@H]2C)c1C
",2.55104,0.926290075543,3.2122179893152643
"CCN(C(=O)c1cc(F)c(F)cc1[N+](=O)[O-])c1ccc(C)cc1C
",4.1565400000000015,0.5988263070440001,2.2803868905284794
"COc1cccc(-c2nnn(CC(=O)N3CCCC3)n2)c1
",0.9711,0.849590569036,2.053413103408211
"O=C(C[C@H]1COCCN1Cc1ccsc1)N1CCC(F)(F)CC1
",2.5967,0.839417694484,3.2295533334036826
"Cc1ccccc1C[C@@H](C)NC(=O)COc1ccc(C(N)=O)cc1
",2.22012,0.820549615848,2.270676862280217
"Cc1cc(C)cc(NC(=O)N2CC[NH+](Cc3ccsc3)CC2)c1
",2.29754,0.891631563804,3.438148164582225
"CCC[C@@H]([NH2+]C[C@H]1CCCO[C@@H]1C(C)C)c1ccccn1
",2.9374,0.831068761945,4.3953759161170405
"Cc1[nH]c(=O)[nH]c(=O)c1Cc1nnc(SCc2cccnc2)o1
",1.03272,0.679688063407,2.66873417856824
"Cc1nc(Cc2nnc(SCc3ncc(C(C)(C)C)o3)o2)cs1
",4.00312,0.620673239395,2.8841750392460237
"CC1=C2C(=O)N=C(SCC(=O)NNC(=O)c3cccs3)N=C2S[C@H]1C
",1.9888,0.767924460804,3.751149471931166
"CCc1nc2ccccc2c(C(=O)N[C@@H](C)CC)c1C
",3.63392,0.897383230072,2.458216908268838
"CN(C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)c1ccccc1
",4.8464,0.6271625105259999,2.2091102369703552
"CN(CCO)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1
",0.106,0.7907463144,2.8859526581261594
"CCN(Cc1ccccc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
",3.6567,0.452142180648,2.0000469919087447
"C[C@@H]([NH2+]Cc1ccn(C2CCCC2)n1)c1ccc(N2CCCCC2)c(F)c1
",3.9522,0.806250009278,3.5618950502841566
"CC(C)[C@@H]([NH2+]Cc1cnc(Cl)s1)c1ccccc1
",3.2572,0.88100378838,3.8125203068660247
"C[C@H](NC(=O)CCc1cccc(F)c1)c1ccc(-c2cncnc2)cc1
",4.0927,0.701823591083,2.4711208680753263
"COc1ccc(OC)c(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
",3.15352,0.644086690672,2.253464921521225
"C[C@@H](O)CCNC(=O)c1coc(COc2ccc3ncccc3c2)n1
",2.3025,0.6853582026170001,2.7920273840190792
"CC(C)c1noc([C@H]2CCC[NH2+]2)n1
",0.5913,0.741742252967,4.631245939431302
"O=C(NC1CC1)[C@H]1Cc2ccccc2S1
",1.982,0.828147601678,2.671836189723276
"N#Cc1cccnc1Oc1ccc(Cl)c(C[NH+]2CCCC2)c1Cl
",3.23108,0.907652863539,3.684454458288519
"CC(C)Sc1nnc(NC(=O)c2ccccc2F)s1
",3.43,0.679314345977,2.0822753586188565
"O=C(N[C@@H]1CCc2c(O)cccc21)N1CCC[C@@H](N2CCCC2=O)C1
",2.1759,0.867109680015,3.2032364350192517
"COc1cccc(NC(=O)C[NH+]2CCc3ccccc3C2)c1
",1.2749,0.902815151035,3.4511372454138094
"CCCN(CCO)c1ncc(Br)cc1C
",2.36122,0.895057168362,2.4682528186163
"CCOC(=O)c1c(NC(=O)CSc2ncnc3sccc23)sc2c1CCCCC2
",4.9292,0.239068110337,2.528052284158589
"O=C(C[NH+]1CCc2ccccc2C1)Nc1ccc2c(c1)OCCCO2
",1.4276,0.898583363499,3.5919879869296816
"CSCC[C@@H](C)NC(=O)N1CCN(C[C@H]2CCCC[NH+]2C)CC1
",0.5224,0.753443960562,4.370350885226752
"Nc1cnc(-c2cc(Br)ccc2F)cn1
",2.6274,0.861689576717,2.3066682836390804
"CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[NH+](Cc2cccnc2)C1
",2.2495,0.6909196022159999,4.057223886753214
"Cc1ccnc2c1nc(CCCl)n2CC(=O)NC(C)C
",2.04562,0.8626643557799999,2.467016774412418
"COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1OC
",4.3646,0.517087581872,2.6252832748537567
"COc1ccc(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c(OC)c1
",3.87634,0.440954330113,2.0828846662914633
"O=C(NCCNC(=O)c1cccs1)NC[C@H]1CCCN(c2ncccn2)C1
",1.4837,0.630352265601,2.812250259631771
"Cc1cnc(Nc2ccc(NC[C@H]3CCCO3)c(F)c2)c([N+](=O)[O-])c1
",3.77182,0.59308891045,2.8673694750266616
"O=C(NCCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
",3.2829,0.324985239601,2.214824802412842
"CCc1ccc(C(=O)NC(C)(C)/C(N)=N/O)o1
",1.0968,0.320879801118,2.671365043379017
"CCCCSc1nnc2c(n1)O[C@@H](c1cccnc1)N(C(C)=O)c1c(C)cc(C)cc1-2
",4.8867400000000005,0.398904236722,3.3786419143818964
"Cc1ccc(CN(C)C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)c1
",4.10344,0.329405776006,2.408670956258998
"Cc1cccc(-c2c(N)noc2C2C(C)(C)C2(C)C)c1
",4.3818199999999985,0.843205587027,2.6135436618645858
"COc1ccccc1NC(=O)[C@H](C)N1CCOC(C)(C)C1
",2.133,0.926853470398,2.5418124738448977
"CCOC(=O)[C@](O)(CC)C1CCSCC1
",1.8338,0.756301407499,3.5462106737758083
"CCN(CCS(C)(=O)=O)CC1=Cc2cc(Cl)ccc2OC1
",2.4823,0.8034203273720001,2.7146019758698348
"O=C(Nc1cccc(-c2nnco2)c1)N(C[C@@H]1CCOC1)C1CC1
",2.7694,0.907398082876,3.034028402381905
"O=C(NCc1ccc(C(=O)[O-])o1)c1cccnc1
",-0.0319,0.83944274768,2.4703575074398785
"COc1cccc(C(=O)NC[C@@H](C)N2CC[NH+](C)CC2)n1
",-0.9612,0.7705124973819999,3.8957396509343183
"Cc1ccc2c(c1)=C(c1sc(N)nc1O)C(=O)N=2
",0.09812,0.7801975123039999,2.979214195222683
"CCN(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
",3.9486,0.73330704103,1.7722413460667532
"CCOc1cccc(CN2CCCC[C@@H]2c2ncc[nH]2)c1OC(F)F
",4.137,0.7833933576090001,3.0646504609421545
"CCC[NH+](CC(=O)NC)CC(=O)N1[C@@H](C)CCC[C@H]1C
",-0.1832,0.7337573955660001,4.594680911589129
"CCCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@@H]1c1ccc(C)cc1
",4.4626199999999985,0.617255011579,3.1852298469625384
"CC[C@@H](C)NC(=O)c1cc[nH+]cc1[O-]
",0.1026,0.7611847944939999,4.5542455999313365
"C[NH+](C)CCN(Cc1ccco1)C(=O)c1cc(-c2cccs2)[nH]n1
",1.5181,0.6887128626819999,3.3666608976355032
"Cc1ccc(C)c2c(C)c(C(=O)N[C@@H](c3ccccc3)c3ccncc3)oc12
",5.27246,0.5131811638780001,2.772524077120483
"CCc1cnc(CN(C(C)=O)[C@@H]2CC[NH+](CCc3ccncc3)C2)o1
",0.8804,0.823087088897,4.475174896557713
"CC(C)COc1cncc(NC[C@H]2CCC(=O)N2)n1
",1.2019,0.817021389746,3.203085347777209
"COCCCN(C(=O)N[C@H]1CCCC[C@@H]1C)[C@@H]1CCS(=O)(=O)C1
",1.8003,0.749496538875,3.4176043282740896
"Cc1ccc(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)c(F)c1
",4.93192,0.814704261632,2.2475758411490983
"COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC
",2.91052,0.576156729985,4.249245329195966
"O=C1CCC[C@@H]([NH+]2CCC[C@H]3CCC[C@H]32)C1
",1.3455,0.718082134923,5.222398268586093
"Cc1oc2c(CN3CC[NH+](C)CC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
",2.45772,0.7096067443709999,3.2936953732897316
"CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
",3.2069,0.636015220299,2.086212041484801
"CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)CSc1ncn[nH]1
",3.0816,0.816869402019,3.2523551956970405
"CCCn1c(C[NH+](C)C2CCC(OC)CC2)nc2ccccc21
",2.4186,0.887352692395,3.7362113753617234
"O=C([O-])c1ccccc1/N=C1\NS(=O)(=O)c2ccccc21
",0.4203,0.8872030123379999,3.213066306220957
"CCC(=O)c1ccn(Cc2ccno2)c1
",2.1171,0.719257135141,2.871134192149176
"CCC1CCC(NC(=O)C2CCOCC2)CC1
",2.498,0.820542633705,2.1286226257966003
"O=C(NCCc1cccc(O)c1)NC[C@@H]1CCCN(c2ncccn2)C1
",1.9405,0.74090243244,2.7088738559295784
"C[C@@H]1CCCN(C(=O)C2CCN(C(=O)C[NH+](C)CC(=O)N(C)C)CC2)C1
",-0.9136,0.717337514021,3.8571109234091936
"CC[C@H](Sc1ccccc1)c1ccoc1
",4.523,0.66901816713,2.8792767491638362
"CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)cc1
",2.9767,0.481990447785,2.953294414971195
"C[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCc2ccccc21
",2.6027,0.895424025263,2.4327406559584066
"Cc1c(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)oc2c1C(=O)CC(C)(C)C2
",4.59402,0.79037111546,3.501415182811765
"O=C(NCc1cccnc1-n1cccn1)[C@@H]1CCCN(C(=O)c2ccco2)C1
",2.0289,0.7356505095199999,2.8359820977583823
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1Oc1ccccc1
",5.3816,0.607235124295,2.6927548224904387
"Cc1noc(C)c1CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C
",2.5381400000000003,0.850478982623,3.912145088487186
"COc1ccc(NC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1Cl
",3.05894,0.605254794363,2.304850501705621
"CC(=O)OCC[C@@H](C)OC(C)=O
",0.8912,0.602857427767,2.65793743629742
"Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CC[C@H](C)[C@@H](O)C2)c1
",2.81054,0.847547748035,3.2031382482060646
"Cc1noc(C)c1[C@@H](C)NC(=O)c1ccccc1NC(=O)NC(C)C
",3.3123400000000003,0.761374450368,2.7098423161457745
"CC[C@H](CC1CC1)Nc1ccc([N+](=O)[O-])c(N)n1
",2.5626,0.596081859964,3.0055800353728115
"Cn1c(=O)[nH]c2cc(C(=O)N[C@@H](C#N)c3cccc(Cl)c3Cl)ccc21
",3.16808,0.726402312196,2.9722265478986767
"CC/[NH+]=C(/NCc1ncnn1C)N[C@H]1CCCN(c2cnn(C)c2)C1
",-1.6467,0.471148087458,3.995531230172924
"Cc1ccc(Cl)cc1NC(=O)N1CCN(CCn2c(C(C)C)nc3cccnc32)CC1
",4.366219999999998,0.612472269359,2.380516116189808
"COc1ccc(-c2cnc(C[S@](=O)[C@@H](C)c3ccccc3)o2)cc1
",4.3601,0.640163916614,3.1441625680500187
"COc1ccc([C@@H](C)[NH2+]CC2(C(C)C)CC2)cc1NC(C)=O
",2.7142,0.8097637748819999,3.673546115198684
"O=C(NCCn1cccc1)N[C@@H](c1ccc(F)cc1)c1cccs1
",3.7775,0.681998513669,2.757407962821464
"CCc1nc(=O)c2ccccc2n1C1=CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(C)C(=O)[C@H]24)O3)CC1
",1.4439,0.673330118018,5.4127064815566035
"C[C@H]1CC(C(=O)NCc2ccnc(OCC(F)(F)F)c2)C[C@@H](C)O1
",2.8425,0.884289682615,3.483174610164399
"CC(C)(C)[C@@H]1CCCN(c2cc(-n3ccnc3)ncn2)CC1
",3.3149,0.8381046974420001,2.967085768765456
"C[C@@](O)(CC1(C(=O)[O-])CC1)c1ccccc1
",0.8143,0.828081815249,3.3713492206862954
"Cc1ccc2nc3nc(NCCc4ccccc4)c(C(N)=O)cc3c(=O)n2c1
",2.30462,0.523566716495,2.441874467739586
"CC[NH2+][C@@H](c1ccccc1)[C@@H](C)Sc1ccncc1
",2.8868,0.8135856123890001,3.84455613537412
"Cc1ccc(C/[NH+]=C/c2c(CO)cnc(C)c2O)cc1
",0.59604,0.726692774972,3.323051234951877
"CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1
",3.14388,0.891051248743,1.9577425941998108
"Cc1cccc(C(=O)NNC(=O)c2ccc(OCC(C)C)c(Br)c2)c1
",3.86712,0.718883456629,1.9543201324977115
"Nc1ccc(CCC(=O)NCCc2ccccc2F)cc1
",2.6994,0.798642359504,1.7530866973552468
"O=C([O-])[C@H]1CCCC[NH+]1Cc1ccc(F)cc1Cl
",0.1664,0.873455030302,4.6512331632960615
"Cc1ccccc1/C=C1/Oc2c(ccc(O)c2C[NH+]2CCC[C@@H](C)C2)C1=O
",3.1316200000000003,0.8120556435199999,4.2203082386027075
"Cn1c(=O)c2c(ncn2CC(=O)N(CCc2ccccc2)Cc2cccs2)n(C)c1=O
",1.7667,0.444509663549,2.459650032273725
"CC1=Cn2c(nc3ccccc32)[C@H](C)O1
",2.9458,0.647348477394,3.430656941064956
"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1
",2.0743,0.765917183755,4.6300644244279345
"CCOc1ccc([C@H]2CCCN2C(=O)NCC(C)(C)C[C@H](C)O)cc1
",3.7289,0.766631776742,3.0954672878620624
"C[C@@H]1CCCCN1C(=O)NCc1csc(C(C)(C)C)n1
",3.5246,0.8859856895370001,2.891012432744361
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](N2CCC[NH+]3CCC[C@@H]3C2)C1
",-3.0262,0.602039836951,6.278427299370864
"CCCCN(C)[C@]1(C[NH3+])CSCCC1(C)C
",1.8621,0.8065968384280001,4.481569256464472
"COCCNC(=O)C1CCN(C(=O)c2nn(C)c3c2CN(C(=O)C(C)C)CC3)CC1
",0.5756,0.693495819399,2.5498643941839743
"NC(=O)CSCC(=O)NC1(c2cccc(Cl)c2)CC1
",1.6638,0.845779123337,2.419374091453511
"CC(=O)N(C)CC(=O)Nc1ccnn1Cc1cnn(-c2ccccc2)c1
",1.5339,0.73590315206,2.3834818803160505
"CC[C@](C)([NH3+])C(=O)NC(C)(C)CO
",-0.7159,0.570035959205,4.044666378620492
"COC(=O)c1ccc(NC(=O)NC[C@@H](O)c2ccco2)cc1
",1.9213,0.736970914021,2.450185733317033
"O=C([O-])c1cccn2c(=O)c3ccc(Cl)cc3nc12
",0.8646,0.626156316654,2.5607644732777817
"C[C@H]1CN(C(=O)C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)C[C@H](C)O1
",2.6559,0.881792162664,3.0619390078334767
"CC[C@H](C)C[C@H](C)NC(=O)c1ccc(Br)nc1
",3.3986,0.829890360211,2.960275275666444
"O[C@H](C[NH2+]C1COC1)COCc1ccccc1
",-0.4737,0.7010654902969999,3.6273153356484538
"C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Cn1cnc2ccccc2c1=O
",2.5195,0.35684738897,2.3089656751397807
"C[C@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCOC[C@@H]2C(N)=O)C1
",0.6829,0.841977848255,3.701022512377533
"CC(C)[C@@H](Cl)[C@@H](C)c1cccc(F)c1
",4.1926,0.6361357494740001,3.0949665641605275
"COc1ccccc1[C@H]1CCCN1C(=O)Nc1ccc(F)c(C(N)=O)c1
",3.3022,0.865030897193,2.4795007374114717
"Cc1ccc2ncc(C(=O)Nc3ccnn3C3CCCCC3)n2c1
",3.59672,0.7807303576019999,2.5335433534405687
"C[C@@H](O)C[C@@H](C)CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",2.34948,0.6924223009780001,3.3750237241334577
"Cc1cc(S(=O)(=O)N2CCN(CC(=O)NCC3CC3)CC2)c(C)s1
",1.19744,0.825711951841,2.283028608185821
"CCOC(=O)[C@H](CNC(=O)Nc1cn[nH]c1)c1ccccc1
",1.8781,0.7142888659890001,2.742973680853368
"Cc1cc(NC(=O)c2ccc(C=O)cc2)n(-c2cccc(Br)c2)n1
",4.00802,0.667236676108,2.0955009035375287
"CC1(C)SC(=S)N(N)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1
",3.5286,0.307444149931,3.4362083909708376
"COc1ccc(NC(=O)CNC(=O)c2cccc(Br)c2)c(OC)c1
",2.8348,0.786106373161,1.7549115640359414
"COc1ccc(OC)c(NC(=O)N[C@@H](C)c2c(C)noc2C)c1
",3.1913400000000003,0.870691379493,2.667818668069016
"CSc1ncc2c(n1)N=N[C@H]2Cl
",2.5332,0.302519964264,4.320271329159777
"COC(=O)c1nc2n(n1)[C@H](c1cccc(Cl)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2
",3.6543,0.552396365624,3.117566351776833
"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)C1(C#N)CCCCC1
",4.4455800000000005,0.767465953499,2.9473944922448414
"CC(C)(C)OC(=O)CNC(=O)C1CCN(c2ncccn2)CC1
",1.1509,0.848529918221,2.1653183787430645
"Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)c2ccccc2n1
",3.36826,0.6278550558630001,2.282548682204986
"CCc1cn2nc3ccccc3c2nn1
",1.8399,0.602855758794,2.450451300622099
"CC[NH2+]Cc1cc(CN2CC[NH+]3CCC[C@@H]3C2)c(C)o1
",-0.46578,0.7945402864509999,5.526144163995321
"Cc1ccc(C)c(C[S@@](=O)[C@H](C)C(=O)N2CCCCCC2)c1
",3.34324,0.836971021962,3.133813820846516
"Cc1ccc(SCC(=O)NNC(=O)c2ccncc2Cl)cc1
",2.59672,0.663451594576,2.0666705035887425
"CCN(C[C@@H](C)C#N)C(=O)Nc1cc(-c2ccccc2)on1
",3.3550800000000005,0.9000023600020001,2.853861415699168
"CCCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
",2.4385,0.492531670166,2.386533053389357
"Cc1ncn(-c2cc(NCCNC(=O)c3c(F)cccc3F)ncn2)c1C
",2.3992400000000003,0.649534184813,2.5745215083967263
"COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12
",4.0091,0.526245315524,3.2107290984917416
"C[NH2+][C@@H]([C@@H]1CCc2cccnc21)C(C)(C)[NH+]1CCCCC1
",0.5206,0.8490599169740001,5.1399684346593935
"Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)COc4ccccc4Cl)CC3)nc12
",2.40032,0.583465979966,2.58161256348496
"CC[NH+](CC)C(CC)(CC)[C@H](O)[C@@H]1CCOC2(CCC2)C1
",2.1801,0.757628677156,5.299720250518025
"C[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1
",0.2847,0.7977732549879999,2.8663807410472137
"N#Cc1ccccc1-c1ccc(CNC(=O)NC[C@@H]2CCC[C@@H]2O)cc1
",3.18548,0.763552382227,2.86473645753704
"Cc1nc([S-])sc1CC(=O)N[C@@H](C)CCC(C)C
",2.84072,0.8114930967120001,3.5879925353728126
"COC(=O)CCS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2
",0.7036,0.744924261471,2.4350571826882415
"CCC(=O)Nc1cccc(C(=O)N2CCC([C@H](O)C(C)C)CC2)c1
",2.9042,0.8636102253299999,2.5533009098744124
"Cc1cc(=O)c2ccc(N)nc2[nH]1
",0.81372,0.6320822583429999,2.5966397500088263
"Cc1cc(C)c2c(c1)[C@@H](NC(=O)CCCn1cncn1)CCO2
",2.31514,0.920648982118,2.998167319417668
"Cc1ccc(C(=O)NCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1C
",2.87754,0.713704315868,2.1028683041563347
"Cc1ccc2c(c1)CCN2C(=O)c1ccc(C)c(S(N)(=O)=O)c1
",2.15374,0.919126787926,2.0746166960507573
"Fc1cnc(Cl)nc1O[C@@H]1CCOC1
",1.4368,0.712113285167,3.219912887380727
"CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)CC1
",1.205,0.87665847154,2.753561664955532
"CCc1ccsc1CNC(=O)c1ccc(OC)cc1O
",2.9547,0.8817830194290001,2.265210026160668
"O=[N+]([O-])c1cc(Cl)ccc1N1CC[C@@](O)(C(F)(F)F)C1
",2.7517,0.6699157288809999,3.1052830172541928
"COCc1csc(NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)n1
",3.4692,0.71141931455,2.285172390022796
"O=c1cc(C[NH+]2CCC(Cc3ccccc3)CC2)c2cc3c(cc2o1)OCO3
",2.5593,0.70779831161,3.3354727902604395
"C[NH+]1CCN(c2cc(NC(=O)[C@H]3CCCN(c4ccc(-c5ccco5)nn4)C3)ncn2)CC1
",0.7164,0.5973199900389999,3.8424470504967005
"O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCc2ccc([N+](=O)[O-])cc21
",3.5985,0.4855682825330001,2.1335225395255204
"Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CCCCNC2=O)cc1
",1.47292,0.6566367634570001,2.9784603810548522
"Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CN3CCOCC3)cs2)cc1
",4.388719999999998,0.44340125815,2.2967079764052567
"Cc1ccc(Br)c(NC(=O)C(C)(C)F)c1
",3.44412,0.860408882764,2.24799229040155
"Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)c1
",2.0282400000000003,0.665878860935,2.7526522128044046
"CC(C)CCNC(=O)[C@@H](C)[S@](=O)Cc1nc2ccccc2s1
",3.0958,0.833230854639,3.263892761577916
"CC(C)n1ccc(CC(=O)N2CCC[C@H](n3cncn3)C2)n1
",1.4617,0.865769219401,3.146945109424797
"N#CCc1ccc(S(=O)(=O)NC2CCC3(CC2)OCCO3)cc1
",1.71668,0.911239199104,3.000898787949136
"C[C@@H]([NH2+]CCC(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2n1C
",2.8799,0.706535555906,3.2540379473993597
"Cc1cc(C)cc(-n2nc(C(=O)NCc3ccncc3)c(=O)n(Cc3cccc(Cl)c3)c2=O)c1
",3.0377400000000003,0.456687755713,2.4188974385768636
"CCc1ccsc1CNC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1
",3.5406,0.8635015889030001,2.885406109023089
"CC(C)(C)OC(=O)N1CC[C@@H]([NH2+]Cc2cccc(Br)c2)[C@@H](C(=O)[O-])C1
",0.888,0.8067790159780001,4.176217317372194
"C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1
",-0.3316,0.521634653813,3.131087460126645
"Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccccc1
",3.61272,0.893630432474,1.680334721309082
"O[C@H](C[NH2+]C1CC1)COc1ccc(-c2ncc[nH]2)cc1
",0.5422,0.703214761845,3.7161536143214073
"Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccccc3Cl)cc2)[nH+]1
",3.69002,0.634540758295,2.840485173321745
"CCCc1cc(NC(=O)N(CCS(C)(=O)=O)C(C)C)n(C)n1
",1.6595,0.830654965605,2.757585956656253
"O=C(CSc1ccncc1)N1CCOC[C@@H](O)C1
",0.3934,0.821221666059,2.8007128756094986
"Brc1cccc(OCCSc2nnc([C@H]3COc4ccccc4O3)o2)c1
",4.5157,0.398617865856,2.9284106822611413
"C[C@@H](CBr)c1ccccc1
",3.185,0.632015977548,2.2613356244080585
"CCOc1cc(C)ccc1CNC(=O)c1cnc2sc(C)cn2c1=O
",2.70154,0.7585431872930001,2.4247947526601603
"CC[C@@H]1CCCCN1C(=O)c1cc[n+]([O-])cc1
",1.7247,0.5820621854510001,2.8710042681445302
"C[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)C[C@@H]1O
",2.0379,0.678670439447,2.9948785367017425
"Cc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2C)C(=O)[C@@H]1C
",3.83434,0.794363354833,2.5891215311762683
"CC(C)C(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccc(F)c(Cl)c2)[C@H](C)C1
",2.9965,0.888459476185,4.153388594713295
"CCOC(=O)c1sc(-n2cccc2)nc1C
",2.41892,0.768663138572,2.2686377061175627
"CCNC(=O)c1ccc(NC(=O)N[C@H](C)c2ccc(Cl)s2)cc1
",4.0339,0.733138527052,2.450179622739346
"CC(=O)Oc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1
",0.5288,0.661856153062,2.5253732719052007
"C[C@@H](c1ccco1)N(C(=O)NCCCc1cccc(F)c1)C1CC1
",4.2865,0.738388492945,2.8138544269455767
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1N1CCOC[C@@H]1C
",0.5749,0.8947276745939999,4.1998603987686165
"COC(=O)[C@H]1[C@@H](NC(=O)c2c[nH]c3nccc(Cl)c23)[C@H]2CC[C@@H]1C2
",2.5338,0.8341583032369999,4.505088121958519
"CCN1CCN(C(=O)[C@H](C)Sc2nc(-c3cccnc3)n[nH]2)CC1
",1.5114,0.83501300365,2.94148704547794
"Cc1cccc2[nH]c(C[NH2+][C@H](C)CC(=O)N(C)C)nc12
",0.80152,0.8612822655910001,3.7870348103667393
"Cc1ccc(NC(=O)Cc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)cc1
",4.97372,0.5248720409100001,2.269731225430851
"O=C(COc1ccc(Br)cc1F)NCc1ccc(C(=O)N2CCCC2)cc1
",3.5194,0.7384286334899999,1.9078955922076533
"O=C(NCCO)c1cc([C@H]2CCN(Cc3cnn(C4CCCCC4)c3)C2)nc2ccccc12
",3.6481,0.56246850928,3.0310838466901977
"Cc1occc1C(=O)Nc1ccccc1C[NH+]1CCC[C@H](C(N)=O)C1
",1.1205200000000002,0.7704040839040001,4.001388574780897
"CN(C)c1ccc(C(=O)NCC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
",3.5656,0.789808744213,2.007571300508092
"CC(C)CNC(=O)CN1CCN(c2ccc(Cl)cc2)C1=O
",2.3542,0.908358194935,2.0695407026602872
"O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCCC3)N1CCN(c2ccc(F)cc2)CC1
",2.6469,0.7013579495610001,3.0574975280607326
"Cc1noc(C)c1[C@H](C)NC(=O)CNC(=O)NCc1ccc(Cl)cc1
",2.62144,0.7313827491220001,2.7050519659588765
"COc1cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)ccc1O
",3.56332,0.649710379004,2.1081286081858224
"Cc1cc(C)n(CCCNC(=O)N[C@H]2CCCc3ccc(F)cc32)n1
",3.40594,0.8004631735240001,2.7795556072043444
"CCc1ncc(CNCCc2ccc(-n3cccn3)cc2)s1
",3.2235,0.670653239521,2.352391522867231
"Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C)[NH+](C)C)cc1
",1.24394,0.725937714288,3.2028934375307845
"O=C(c1ccc(F)c(Cl)c1)[C@H]1CCOC2(CCOCC2)C1
",3.6376,0.7617557909199999,3.526855146886273
"CCC[NH2+][C@H](C)c1nc2c(F)cccc2[nH]1
",1.7364,0.8189908799339999,3.961390007806152
"COc1ccc(C(=O)N2CC[C@@H](C(=O)[O-])[C@H]2C)cc1O
",0.0013,0.8644159400920001,3.4247683019263544
"C[C@H](C/[NH+]=C(/N)NC(C)(C)C)c1nc(-c2ccccc2)no1
",0.6235,0.579384844719,3.5915888492914867
"COCC[NH+]1CCC[C@@H](NS(=O)(=O)C[C@@H]2CCCCO2)C1
",-0.8314,0.672228481828,4.696382069963193
"CCc1cccc2cc3c(nc12)OC(=O)N(Cc1ccco1)C3
",3.9048,0.711680340743,2.739024043926761
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",2.5745,0.8350267932400001,2.718403632972402
"C=CCC[C@H](C)OC(=O)c1cc(NC(C)=O)ccc1F
",3.2956,0.630749382816,2.651182968874897
"O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1C[C@H](O)c1ccccc1
",4.2109,0.520568999019,2.9657111798866658
"C[C@@](O)(CNC(=O)[C@H]1Cc2ccccc2S1)CN1CCOCC1
",0.9028,0.849303437014,3.335279692096164
"CCCN(CCO)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",0.7374,0.717585331249,4.166270570434233
"Cc1ccc(C(=O)NCc2ccccc2F)cc1-n1c(C)nc2cccnc21
",4.10644,0.56284434911,2.1714383138934323
"O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1nccs1
",3.3743,0.79966727809,2.4160820054074112
"O=S(=O)(NCc1cn(-c2ccccc2)nn1)c1cccc(F)c1F
",2.024,0.767486644795,2.248234161456081
"C[C@H](CCO)S[C@@H](C[NH3+])c1cnn(C)c1
",0.2072,0.752127897679,4.499567051230015
"Cn1cccc(NC(=O)c2cccnc2N2CCCC2)c1=O
",1.6328,0.943011768719,2.125301379164778
"C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@H]1CCS(=O)(=O)C1
",0.6462,0.362327773846,4.012975576542346
"CCCC[C@H](NC(=O)CC1([NH3+])CCC1)C(=O)[O-]
",-1.034,0.627393203591,4.047720421990683
"O=C([O-])c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
",-0.3982,0.857759576324,2.595366695003808
"COCC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C(C)(C)C)n3)CO[C@H]12
",0.4834,0.813895476981,3.9477332202023394
"Cc1noc(C)c1[C@H](C)NC(=O)c1cc(N)c(F)cc1F
",2.64284,0.849960713275,2.95589449354933
"COc1ccc(O[C@@H](C)C(=O)NCC(C)(C)[NH+](C)C)cc1
",0.5018,0.7856923701649999,3.297365372670209
"Cc1ccc(CNC(=O)Cn2cnc3ncccc3c2=O)cc1
",1.41632,0.7986867894609999,2.0270404722745337
"COc1cccc(SCC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)c1
",3.4337,0.799540510232,2.924196519316143
"CC[C@H](C)NC(=O)c1ccc(NC(=O)C2CC2)cc1
",2.5634,0.852639416488,2.031747280716065
"CCc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCOCC2)cc1
",3.0521,0.790275052212,2.1907963760392057
"Cc1ccc(NC(=O)C(=O)NNC(=O)[C@H]2C[C@H]2c2ccccc2C)cc1C
",2.50146,0.57618066412,2.9018760068344776
"CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl
",4.4983,0.598029518105,2.5975035993840443
"CC(C)(C)C[NH+]1CCC(OCCC[NH3+])CC1
",-0.2716,0.648860798887,4.904393580243437
"C/[NH+]=C(/NCc1noc(C)n1)N1CCc2cc(OC)c(OC)cc2C1
",-0.39048,0.59718395493,3.1752000985818416
"CCOC(=O)C[C@@H]1CCCCN1C(=O)c1coc(CN2CCc3ccccc3C2)n1
",3.1808,0.6700044856399999,2.9445988543206787
"CN(CCOc1ccccc1F)C(=O)[C@@](C)(N)C(F)(F)F
",1.9426,0.850728089088,2.9526700479948835
"CCN(C(=O)[C@@H]1COc2ccc(F)cc2C1)[C@H]1CC([O-])=NC1=O
",0.28300000000000003,0.8201893388860001,3.9748692025856736
"CCNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1OC
",2.27,0.8705872818289999,1.9114502865075007
"CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)N3CCCC[C@H]3CC)c3ccccc3C(=O)N1CC2
",5.1119,0.558232521559,3.5485926661665066
"C[NH+](CCNC(=O)N1CCC(OC[C@@H]2CCCO2)CC1)C1CC1
",0.0331,0.713702285219,4.130709762026234
"CC[C@H](C)[NH+](C)CCC(=O)N(C)CCC#N
",0.06178,0.6856318465569999,4.549494388476655
"CCCCNC(=O)NC(=O)CN1CCO[C@@H]2CCCC[C@@H]21
",1.2557,0.75826534241,3.042109973120932
"Cc1cc(OC(F)F)c(C(=O)NCC2CCN(CC#N)CC2)s1
",2.6233,0.8040955692389999,2.6857650133584485
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
",3.86182,0.845082118857,3.197713026753662
"CSc1ccc(/C=C/C(=O)OCc2cccc(C(N)=O)c2)cc1
",3.264,0.49386253831,2.057653382441289
"CC(C)CCN(C(=O)Nc1ccc(F)c(C(N)=O)c1)C1CC1
",2.967,0.8392936847560001,2.19233691650879
"C[NH2+][C@@H](CSC)c1cc(OC)cc(OC)c1
",1.3011,0.8257212594169999,3.6882676301837747
"CC(C)OCCCNc1ncnc2scc(-c3ccc(F)cc3)c12
",4.7244,0.60140859258,2.3149572187057377
"O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(C2CC2)[nH]n1
",1.8281,0.8779905906540001,2.483775364248231
"Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)c(Br)c1
",3.49122,0.6751110881739999,2.70415876621372
"C[C@@H](CCO)C[NH2+]C[C@H]1CN(C)CCO1
",-1.1011,0.624799673109,4.592611998965206
"O=C(OCCCn1nc2ccccn2c1=O)c1ccccn1
",1.1381,0.5277878751899999,2.2954610975713727
"CC(C)N(C(=O)[C@H]1CCO[C@@H]1C)c1cccc(C(F)(F)F)c1
",3.8718,0.819902715548,3.355100635560005
"CC(C)Cc1ccc([C@@H]2C(N)=NC(=O)N2C(C)C)cc1
",3.1274,0.903766854222,3.091406045797976
"CNC(=O)c1ccc(NC(=O)N(C)C[C@@H]2CCC[C@@H]2O)c(Cl)c1
",2.3243,0.788096018334,2.9877274443439163
"C/C(=C/C(=O)N(C)[C@H]1CCCC[C@H]1S(C)(=O)=O)c1ccc(F)cc1
",3.0432,0.773143402171,3.3737493341935756
"O=C(C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl
",4.1523,0.7065651469859999,3.1057013604297077
"CCCN(C)c1ccc(C(=O)O[C@@H]2CCC[C@H](S(C)(=O)=O)C2)cc1
",3.0454,0.72730321146,3.1676279678675936
"CCC(=O)Nc1ccc(C)c(NCC(=O)N[C@H](C)c2ccc(F)cc2)c1
",3.77192,0.685403985307,2.3676306373060956
"COc1cc2c(cc1OC)[C@H](C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2
",3.7069,0.6984107790199999,2.8591979827784293
"CCc1ccc(N2C(=O)CS[C@@H]2c2ccccc2F)cc1
",4.1667,0.81493970113,2.5199120759669125
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1
",1.644,0.893518353264,3.584519461775105
"COc1ccccc1COC1CCN(C(=O)N[C@H]2C[C@@H]2C)CC1
",2.7942,0.902448745955,2.9025452972602306
"C=CCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1
",2.8536,0.480284048434,2.716222353394404
"CC(=O)N(c1ccc(F)cc1)c1nc(COc2ccc(F)cc2Cl)cs1
",5.3383,0.566588154493,2.2524315969452218
"C[C@H]1Oc2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2NC1=O
",2.5563,0.648914824147,2.539206655135004
"CN(C)C(=O)C[C@@H]1c2ccccc2CCN1C1CN(C(=O)c2ccc(F)cc2)C1
",2.7278,0.7957275540809999,2.8368603001328907
"Cn1ncnc1C[C@@H]([NH3+])[C@@H]1CSCCO1
",-0.8999,0.764507269126,4.648662011743128
"Cc1ccc2ncccc2c1NC(=O)Cc1csc(-c2ccccc2)n1
",4.8479199999999985,0.541993672544,2.066228679747061
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1ccccc1
",3.40714,0.7362401859280001,1.8337685438689508
"N#CCCN(Cc1ccccn1)Cc1ccc(-c2c(F)cccc2F)o1
",4.53568,0.598421131611,2.4868547202328912
"CCn1c(C)nc2cc(C(=O)NNC(=O)NCCc3cc(C)ccc3OC)ccc21
",2.8683400000000003,0.541359899418,2.3015421646063228
"CCONC(=O)c1cc(-c2cc(C)oc2C)nc2c1cnn2C(C)C
",3.5703400000000003,0.699390044539,2.7218947144375125
"Cc1cc(C)c(C)c(OC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)c1
",4.60046,0.593993489545,2.6188064735701873
"CC(C)(C)[C@H]1C=C(Cc2ccccc2)N=N1
",3.9935,0.68575974537,3.38667308472923
"C[C@H](C(=O)NCCc1nc2ccc(F)cc2[nH]1)[NH+]1CCCCCC1
",1.2081,0.7794721652490001,3.8484843698926543
"CSc1nc2c(c(=O)[nH]1)CCCC2
",1.3706,0.5506622597249999,2.734213970383045
"CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc2c(cc1Cl)OCO2
",3.5619,0.5689231034910001,2.9796867694281755
"CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)c1cnccn1
",-0.0797,0.7713874375,3.8473002663197433
"Cc1ccc(CNC(=O)N2c3ccccc3C[C@H]2C)c(C)c1
",3.96424,0.862169435651,2.4794770484535107
"COC(=O)[C@H]1Cc2[nH]cnc2CN1C(=O)[C@H]1Oc2cc(OC)ccc2[C@@H]1C
",1.4093,0.828766622604,3.9812517393042683
"Cc1ccc(S(=O)(=O)[N-]c2ncc(C(F)(F)F)cc2Cl)cc1
",4.45632,0.786155941884,3.116621662271504
"COc1cccc(SCc2nc(-c3ccc(F)cc3)no2)c1
",4.1766,0.635150682594,1.9870812898790648
"O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1C(F)(F)F
",3.8812,0.65486532086,2.235408491542662
"CC[C@@H](Cc1cnn(-c2ccccc2)c1)[C@H](C)O
",2.8218,0.87202861745,2.9061824121648403
"Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",3.50922,0.7570948763040001,3.918965554214602
"CCOc1cc(/C=N/NC(N)=O)cc(I)c1OCC
",2.0908,0.454230339439,2.3622879967789547
"C[C@H](C(=O)N1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.1337,0.69715149692,2.7806819337112163
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@@H](C)C[NH+]1CCCC1
",2.48712,0.8082741108589999,3.980712117811892
"Cc1cc(C)n(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccc(Cl)cc4)C3)nn2)n1
",3.78764,0.686475257204,2.7102771676027704
"CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCc3ccccc32)c1
",2.8987,0.504345457475,2.8085643592324576
"Cc1ccc(CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1
",3.72882,0.808425000845,1.7539141048482743
"CCn1ncc(Cl)c1C(=O)N1CCN(C)C2(CC[NH+](C)CC2)C1
",-0.0087,0.847378017688,4.358685872739345
"O=C(Cc1cccc(F)c1)N[C@@H](c1ccccc1)C1CC1
",3.6357,0.868335457121,2.2607466913515286
"COC(=O)c1cc(F)c(C)c(NCCOc2ccccc2F)c1
",3.55072,0.637233078068,2.0386974652815244
"O=C(Nc1ccccc1F)c1cc2cc(Br)cc(Br)c2oc1=O
",4.7094,0.560809830269,2.1780763114353725
"O=C(Nc1nnc(-c2ccccn2)s1)N1CCO[C@@H]2CCCC[C@H]21
",2.7754,0.899844850193,3.2431350396690304
"CC/C(=C\c1ccc(C)cc1C)C[NH3+]
",2.33874,0.758302962437,3.0440878731415295
"CCN1C(=O)[C@]2(SC(C)(C)CN2C(=O)c2ccco2)c2cc(F)ccc21
",3.6058,0.785535876803,3.7342356313023775
"CC[C@@H]1SC(=S)N(Cc2nnc(-c3ccc(C)cc3)o2)C1=O
",3.18392,0.789384263902,2.936435857386513
"C[C@@H](c1cccc(F)c1)[C@@](C)(O)C(=O)[O-]
",0.4301,0.8049818239450001,3.50705248924416
"O=C(Cn1cnc2c(sc3nc(-c4cccs4)ccc32)c1=O)NCc1ccccc1
",4.0511,0.437973475839,2.4180299767941342
"COc1ccc([C@H]2Nc3ccc(N(C)C(C)=O)cc3[C@@H]3C=CC[C@@H]23)cc1OC
",4.513,0.760623443639,3.4520627614770385
"C[NH+](Cc1ccc(F)cc1)C[C@H]1CCCO1
",1.0194,0.817130754471,3.9469544935889354
"CCOc1cc(F)ccc1NC(=O)C1CCN(C(=O)C(C)C)CC1
",3.0575,0.888468683568,1.9888481886054024
"CCN(C[C@H](C)C#N)C(=O)C([NH3+])(CC)CC
",0.79528,0.73905039766,4.103043291108214
"O=C(NC1CCCCC1)c1ccn(COc2ccc(Cl)cc2Cl)n1
",4.2889,0.8215675339569999,2.18265822205022
"CCOC(=O)Nc1cccc(NC(=O)C#Cc2ccccc2)c1C
",3.55362,0.8289260971340001,2.2158260166597032
"CN(C)S(=O)(=O)NC[C@@H]1CCC[NH+](Cc2coc3ccc(Cl)cc3c2=O)C1
",0.6373,0.739336655677,4.368268622219094
"COCCN1CCCC[C@H](C2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)C1=O
",1.3342,0.726278320976,3.7770015420235317
"C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc21
",3.87252,0.724080504216,2.556191503799706
"CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
",1.8139,0.495564365989,2.0992723163055835
"Cc1cc(=O)oc2cc(OCC(=O)N[C@@H]3CCCc4ccccc43)c(Cl)cc12
",4.32742,0.637514262889,2.739076961735867
"Cc1cc(C)c(C(=O)CSc2nnc(N3CCOCC3)s2)c(C)c1
",3.27496,0.590157246119,2.3984873288768966
"COc1cc(C)ccc1NC(=O)NC[C@@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",1.34342,0.626839475125,4.006629406374043
"CNC(=O)[C@@H](C)CN(C)C(=O)c1cnc(SC)n1-c1ccc(F)cc1
",2.1874,0.800588369483,3.00051584555754
"Cc1c(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cccc1[N+](=O)[O-]
",0.79482,0.659412562885,4.953388184627227
"CCC(=O)N1CCN(c2nc3ccccc3s2)CC1
",2.3549,0.844703394637,1.940353279188852
"CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc(F)cc1)CC2
",3.0106,0.8720574859450001,2.2408446427700484
"C[C@H]([NH2+][C@@H]1CCO[C@]2(CCOC2)C1)c1cccnc1
",1.0441,0.898450667823,5.068026562875999
"COc1cc(C[NH+]2CCN(c3ccccc3)C(=O)C2)ccc1OC(C)C
",1.9141,0.8660481431739999,3.508029441879902
"C[C@H](NC(=O)NCC[NH+]1CCCC[C@@H]1C)c1ccc(Cl)s1
",2.219,0.763388577672,4.551075055621603
"Cc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(C)C)[C@@H]4C2=O)c1
",2.48062,0.623050360259,4.796446819634637
"COC(=O)[C@H]1CN(C(=O)c2sccc2N)C[C@H]1C
",1.2114,0.8282263017829999,3.3007848870009298
"CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
",2.1426,0.868304473874,2.7074936477553417
"Cn1c(CSc2nccn2C2CC2)cc(=O)n(C)c1=O
",0.9077,0.7976859871170001,2.6838475436431857
"Cc1ccc(C)c(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1
",4.05764,0.33817229224100004,2.6327123437422277
"Cc1ccc([C@H]2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)C[C@H](c2ccco2)C3)cc1
",5.0467,0.57018151868,3.726015388596866
"CC[C@@H](C)[C@H](O)C[NH2+][C@@H](C)c1nc2ccccc2n1C(F)F
",2.4628,0.82450359433,4.239152575948549
"CCOc1ccc(NC(=O)c2cccc(F)c2OCC)cc1OC
",3.884,0.808046438567,1.8628826317741731
"CC[C@H]([NH2+][C@@H]1CCCc2cccnc21)c1cccc(Cl)c1
",3.8271,0.885234919158,3.9208347146089526
"Cc1ccc(SCCNC(=O)N2CCC[C@@H](c3nc(C)no3)C2)cc1
",3.36774,0.641297890064,2.822761999403694
"O=C(NC[C@H](CO)Cc1ccccc1F)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1
",4.4526,0.527154909717,3.5197141268315493
"CCOC(=O)N1CCC[C@H](C(=O)Nc2ccccc2Oc2ccccc2)C1
",4.2859,0.819919654162,2.330298855242587
"C[NH2+][C@H](c1cc(C)c(C)cc1C)[C@H]1CN2CCC[C@@H]2CO1
",1.7093599999999998,0.924882822791,4.282788223809348
"C[C@H](CCOc1ccccc1)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1
",3.5499,0.6914787453810001,3.3615633296137886
"O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(F)cc2F)c1
",4.8611,0.589416566107,1.7329629248749825
"CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCCOC(C)C
",4.7175,0.424328810092,3.6521370021162713
"CC(C)C[NH+]1CCN(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)CC1
",1.20938,0.8065702114409999,3.5997054292780484
"O=C(NCCc1nc2ccccc2[nH]1)c1cc2ccccc2cc1NC(=O)C1CC1
",4.0371,0.441571937124,2.163023104356228
"C[C@@H](NC(=O)CC1([NH3+])CCC1)c1ccc(C#N)cc1
",1.29018,0.862720953978,3.298622428645059
"Cn1c(=O)c2c(ncn2CCCC(=O)/N=c2\[nH]c3ccccc3n2C2CCCCC2)n(C)c1=O
",2.1294,0.490380820751,3.019848499243002
"C[C@@H](C(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
",3.0147,0.670026390352,2.186258295002116
"CC(C)c1ccc(S(=O)(=O)NCc2nc(-c3ccncc3)no2)cc1
",2.7335,0.723739567626,2.181139860228648
"CSc1ccc2nc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)sc2c1
",4.8594,0.539398964421,2.333947455457876
"CCCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)c2)CC1
",3.7446,0.6089536655460001,2.239853257371472
"Cc1nn(Cc2nc(-c3ccsc3)no2)c(=O)c2ccccc12
",2.86472,0.574782540258,2.3276527465674044
"Cc1nc(C[NH+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)n[nH]1
",1.6287200000000002,0.664603522803,4.311397995000156
"Cc1ccccc1[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCC(CO)CC1
",0.8479200000000001,0.767132278695,4.113867288690148
"Cc1cc(C)cc(C(=O)N(C)c2ccc(C[NH3+])cc2)c1
",2.32194,0.914281415059,2.539558033153675
"O=C(Nc1ccc(OC(F)F)c2ncccc12)C(=O)NC1CC1
",2.0533,0.848632867702,2.2602489075892187
"Cc1ccccc1C(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
",3.51622,0.6586841401100001,2.184685255678268
"N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccc(C#N)c1
",4.79066,0.368333624094,2.4485307368649085
"CN(C(=O)c1csnn1)[C@H]1CCC[NH+](Cc2ccccc2)C1
",0.8576,0.923989152589,4.294907594490906
"C[NH2+][C@H]1[C@H](SC)CCCC1(C)C
",1.4899,0.7012031286079999,4.9311382987119865
"COc1cccc(-c2noc(CSc3nc4ccccc4n3C(F)F)n2)c1
",4.7823,0.423420594844,2.357653180772932
"O=S(=O)(/N=C(\[O-])c1ccc(OCC2CC2)nc1)c1ccsc1
",1.4277,0.5932040183439999,3.167185143787254
"Cc1ccc2nc(C)c(C(=O)OCC(=O)Nc3ccnn3Cc3ccccc3Cl)cc2c1
",4.54534,0.418093640736,2.3487794938752278
"O=C1Nc2cc(I)ccc2N[C@H]2CCCCC[C@@H]12
",3.6041,0.680124922485,3.3393747372605604
"Cc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)[C@@H](C)CS(C)(=O)=O
",2.6322400000000004,0.7807907803409999,3.01373472667642
"O=C(CC1(O)CCCCC1)NC[C@H]1CCO[C@H]1c1ccccc1
",2.9657,0.869144711711,3.2747570326660425
"C[C@H]1CCC[NH+](CCNC(=O)C[C@H](O)c2cccc(F)c2)C1
",0.6802,0.736582303498,4.389653568504381
"CC(C)(C)C[NH+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(Oc2cccc(F)c2)CC1
",1.015,0.778201180494,4.151217428056143
"COc1ccc(OC)c(N2C[C@@H](C(=O)NCCc3ccc[nH]3)CC2=O)c1
",1.7437,0.7966427754800001,2.7897976331480923
"CS(=O)(=O)c1ccc(N[C@@H]2c3ccccc3C[C@H]2O)c([N+](=O)[O-])c1
",2.0685,0.649303746237,3.0362992965389215
"Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1
",3.37482,0.652114903869,2.8213545705459566
"N#Cc1ccsc1NC(=O)c1ccc(COc2ccccc2F)o1
",4.18318,0.724883164893,2.2584388240569098
"CCc1nc([C@H]2C[C@@H]2C)nc(CC)c1CC[NH3+]
",1.5092,0.8473547800929999,4.192297014796878
"CNC(=O)NC(=O)Cn1ncc(Cl)c(Cl)c1=O
",0.0057,0.819650099772,2.36707273568671
"Cc1nn(CCCNS(=O)(=O)c2ccc3ccccc3c2)c(C)c1Cl
",3.67514,0.648266065207,2.138276291121697
"COc1ccc2c(c1)sc1nc(-c3ccc(F)cc3)c(C)n12
",4.67212,0.513602046174,2.206740939604339
"COc1cc(/C=C/[N+](=O)[O-])cc(Br)c1OC(=O)c1cccc(C)c1
",4.23272,0.316147513765,2.3500397969970117
"Cc1csc(=O)n1CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
",4.66242,0.615563071948,2.346465797155968
"CC[C@@H](C)[NH+](CC)CCOc1ccc(N)cc1
",1.3509,0.710463539363,4.0632842274916765
"COc1ccc(OC)c(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1
",4.1606,0.6818936340039999,2.170307544662661
"CC(=O)N(C)c1ccc(NCC(=O)Nc2ccc(F)c(Cl)c2)cc1
",3.5124,0.8481223841140001,2.002878957836172
"CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NCc1ccco1
",2.7421,0.7621976145199999,2.3250108912304697
"CC(C)(C[NH2+]Cc1ccc2ccccc2n1)S(C)(=O)=O
",1.1214,0.909967856438,3.2645627883984307
"CC(C)Cn1nccc1NC(=O)NC[C@H](c1cccs1)[NH+](C)C
",1.6079,0.725476749128,3.8430659208162687
"NC(=O)c1ccc(OCC(=O)N2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)cc1
",-0.3101,0.8143525073819999,4.414838549872668
"COc1ccc(CCNCc2ccc(Cl)c(F)c2)cc1S(N)(=O)=O
",2.4674,0.730918386727,2.0904390976963114
"CCN1C(=O)/C(=C/c2ccccc2O[C@H](C)C(=O)[O-])S/C1=N\c1ccc(C)cc1O
",2.84172,0.7092138755040001,3.3433489294221466
"Cc1ccc(-c2csc(NC(=O)c3ccccc3Br)n2)cc1
",5.1333199999999986,0.664294935411,1.7899123681757685
"CCN(C(=O)c1nc(C2CC2)n2ccccc12)[C@H](C)c1cccc(OC)c1
",4.4436,0.622190153636,2.919711218992198
"O=C([O-])[C@@H]1CN(C(=O)C2CCCC2)C[C@H]1c1ccccc1
",1.1687,0.848202458775,3.1446176654286253
"C[NH+](CCC[C@@H]1CCC[NH2+]C1)CCS(C)(=O)=O
",-1.7007,0.611052595639,5.701042656296914
"O=C(CCC1=c2ccccc2=[NH+]C1)NN1C(=O)c2ccccc2N[C@@H]1SCc1ccc(Cl)cc1
",1.8008,0.474271237258,3.9517275199857327
"O=C(NC1CCCCCC1)C1CCN(C(=O)[C@H]2Sc3ccccc3NC2=O)CC1
",3.177,0.578663721788,2.8686861243087165
"CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(O)CC2)cc1
",0.1467,0.711126956701,3.2431251116823256
"O=C(NCc1nnc2ccccn12)c1cc2cccc(Cl)c2o1
",3.0589,0.6204303476959999,2.346803837267748
"CN(CCOc1ccccc1)C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1
",3.2177,0.671796954693,2.2107511344062534
"O=C(COc1cccnc1[N+](=O)[O-])Nc1ccccc1Cc1ccccc1
",3.5981,0.498356232632,2.034112944086542
"CC(C)[C@@H](C)C1(O)[C@H]2CCC[C@H]21
",2.4395,0.670981555619,4.070541855873094
"Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccccc1
",3.91922,0.8960112849169999,1.7771862849019282
"Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1ccc(C#N)cc1C
",1.33942,0.919829238058,2.5264606166462915
"CCc1nc(C(=O)Nc2cccc(C)c2C)n[nH]1
",2.23624,0.871528738754,2.2899471182996063
"Cc1n[nH]cc1C[NH+]1CCC(c2cnn(C)c2)CC1
",0.41412,0.857889580616,4.4380609714965455
"CC[C@H]([NH2+]Cc1ccc(F)c(Br)c1)c1ccccc1OC
",3.8115,0.81397751572,3.4579993641025064
"C[C@@H](CCc1cccc(F)c1)C(=O)NCC1([NH+](C)C)CCOCC1
",1.2043,0.794827790996,3.780870662509836
"CCC[NH+]1CCC(N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",1.3849,0.857130533023,4.217291195541544
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3cc[nH]c3C)C2)c1
",2.17362,0.8741970463330001,3.1634881373528163
"C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)[C@H]1CCCO1
",2.5817,0.6304004559899999,3.2736801906447517
"CCC[C@H]1[C@H](C)CCC[NH+]1CC(=O)Nc1ccc(OC)cc1OC
",2.1258,0.8055204370010001,4.149916328147908
"COc1ccc(F)cc1S(=O)(=O)N1C[C@@H]2CCC[C@H](C1)C2N1CCOCC1
",1.9557,0.7803780423000001,4.096833261560309
"COC[C@@H](C)NC(=O)c1cn2cc(-c3ccc(OC)cc3)n(C)c(=O)c2n1
",1.4733,0.7171230097329999,2.961699801988148
"CCN(C(=O)c1csc(Cc2ccc(C)cc2)n1)c1nc(C)cs1
",4.47394,0.647121864837,2.4211461524063083
"O=C(CCc1ccsc1)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",2.7796,0.82054640769,2.6985985378652324
"c1coc(C[NH+]2CCC[C@H]2c2ccco2)c1
",1.7926,0.857178217632,4.616992328037094
"COc1cccc(COc2c(F)cc(CC[NH3+])cc2F)c1
",2.3368,0.889618857246,2.587635536990188
"CNc1ccc2nc(C3C(C)(C)C3(C)C)[nH]c2n1
",3.1492,0.841191285757,3.06371254137653
"Cc1ccc2c(NC(=O)[C@@H]3CCCc4sc(NC(=O)c5ccc(Cl)cc5)nc43)cccc2n1
",5.96402,0.376032125669,2.8305943187466287
"COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CC(=O)CO4)[C@H]13
",2.7769,0.481911889446,5.746827156738546
"CCOC(=O)NNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O
",1.9202,0.7328356496439999,2.9028925062902253
"Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
",3.81912,0.8527887782529999,2.5938248150470398
"O=C(Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)NCC(F)(F)F
",4.5704,0.594364557943,2.076278553458909
"Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1
",2.88672,0.435190260935,3.1677173941116066
"CCOc1cc(C[NH+]2CCC([C@@H](C)O)CC2)ccc1OC(F)F
",1.8624,0.8071898886200001,4.026780584277809
"CCCC[C@@H](C)n1c(N)nc2cc(Br)cnc21
",3.5272,0.91710790803,3.100873744412942
"O=C([O-])CN(CC(=O)N1CCCCC1)c1ccccc1
",0.2554,0.7913720178129999,2.40699433790156
"CC(=O)Nc1ccc(OS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c2ccccc12
",4.3091,0.452255697246,2.4485909731651674
"COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2Cc2ccco2)ccc1O
",3.3294,0.397172839735,3.351758392449945
"CCC[C@H]1C[C@H]1NC(=O)c1ccnc(F)c1
",2.1391,0.795769989649,3.1250763664986336
"COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cccc(Br)c2)CC1
",2.3395,0.656568198643,2.1015022573561217
"CCOC(=O)CC[C@H](C)Cl
",1.957,0.471787818665,2.6306677038670614
"C[C@H](CS)CO[C@@H](C)c1ccccc1
",3.3301,0.720118636892,3.0184200744755763
"COc1ccc([N+](=O)[O-])c(C(=O)N(C)[C@@H](C)c2ccc(F)cc2)c1
",3.5757,0.604403087289,2.48095930686204
"C[C@@H](NC(=S)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccccc1
",2.7793,0.7583119901209999,4.6033118232001335
"CCN(Cc1ccc2c(c1)OCO2)C(=O)c1nc2n(n1)-c1ccccc1S(=O)(=O)[N-]2
",2.3658,0.628853774706,3.343528415564668
"CCOc1cccc(Nn2cccc2)n1
",2.157,0.829980014124,2.7579554964262947
"CCOC(=O)CC[NH+](C)CC
",-0.5258,0.570262035565,4.317255661858498
"Cc1cc2cc(C#N)c(NCCCNC(=O)C3CCC3)nc2cc1C
",3.44162,0.775589520659,2.3586180493634568
"CC(C)c1cccc(N(C)C(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)c1
",1.8733,0.853432625265,2.9408606216769435
"C[C@H](C[NH2+][C@@H]1CCOc2ccc(Br)cc21)[S@](C)=O
",1.6031,0.917610568192,4.704561260138324
"Cc1ccc(/C([O-])=N/S(=O)(=O)C[C@@H]2CCCCO2)c(F)c1
",1.13992,0.624376770295,3.4974167178767264
"FC(F)(F)c1ccc(C[NH2+]CC[C@H]2CCCO2)cc1
",2.3379,0.8203452608740001,3.5855366298284914
"C[C@@H]1CN(C(=O)c2cc3ccccc3[nH]c2=O)CCO1
",1.389,0.8619984124299999,2.549077975622538
"O=C(C[NH+]1CCN(CN2CCOC2=S)CC1)Nc1ccccc1
",-0.5998,0.7334634338079999,3.6442731828475416
"CO[C@@H](C)C(=O)NCCOc1ccc(C)cc1
",1.52492,0.770340296084,2.192580782056151
"O=C(Nc1ccncc1)[C@H]1CCCN1C(=O)OCC(F)(F)F
",2.1834,0.930244519542,2.670265772368412
"O=C1[C@@H]2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1
",3.423,0.7785062049879999,3.0972571579341253
"C[C@H](Nc1cc(Br)cc(F)c1C(N)=O)[C@@H](C)N1CCOCC1
",2.2082,0.831860891914,3.3727266329524443
"NC(=O)c1ccc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cc1
",1.6662,0.628102293618,1.7774616479738334
"COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1
",0.8742,0.613704486841,3.1421105243063083
"C[C@]1(C(=O)N2CCC(CC(=O)[O-])CC2)CCC[NH2+]C1
",-1.2715,0.731624478555,4.433192653050552
"CCCn1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
",0.4529,0.8180689410549999,3.258400575290745
"Cc1ccc(Sc2ccc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)nn2)cc1
",3.31552,0.554095489138,3.160730630884556
"COC(=O)c1ccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c(OC)c1
",3.9165,0.447208643352,1.9714893362887589
"O=C(C[NH+]1CCCCC1)Nc1ncc(Cc2ccccc2Cl)s1
",2.3946,0.8697608183700001,3.438409807417002
"C[C@H](NC(=O)C[NH+]1CCCN(Cc2noc(C3CC3)n2)CC1)C1CC1
",-0.0477,0.7442266950380001,4.368155638702892
"Nc1nc2nc(CSc3nnnn3-c3cccc(Cl)c3)cc([O-])n2n1
",0.7015,0.520445091939,3.0618493130997186
"CCC[C@@H]1CN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)CCO1
",2.0169200000000003,0.928492781502,3.206317037441581
"O=c1/c(=C/c2cccs2)sc2nc([C@H]3COc4ccccc4O3)nn12
",2.2727,0.543410414438,3.2027763445180386
"CCCN(CCC)[C@H](C[NH3+])c1cc(F)ccc1F
",2.3698,0.799071931521,3.390022735529797
"Cc1nc2ccccc2n1CC1CC[NH+](CC(=O)N2CCOCC2)CC1
",0.49842,0.88448435888,3.3659908254960493
"C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)NCCC(F)(F)F
",2.9781,0.821952445281,3.3191140946440427
"CC(C)CN1C[C@@H](C(=O)Nc2nc(-c3cccnc3)cs2)CC1=O
",2.6481,0.901448297489,2.7545521645021367
"CN(C)c1cc[nH+]c(N2CCC([NH+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)n1
",-0.9158,0.73779487046,5.030506988495704
"Cc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)c(S(=O)(=O)NCc3cccnc3)c2C)cc1
",3.61888,0.550890099837,2.4861633339078715
"COc1cc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(Cl)c4)c32)c(OC)c(O)c1O
",2.3967,0.5009423878399999,3.595873904224387
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)OC3CCCCC3)cnc21
",1.9843,0.8692321137700001,2.403948414849747
"COc1ccccc1C[C@@H]1CCCN1C(=O)Nc1nnc(C(C)(C)C)s1
",4.0832,0.8428777173309999,2.864226554060576
"C[C@@H](CNC(=O)c1cccc(-n2nc([O-])ccc2=O)c1)Oc1ccccc1
",1.5034,0.7219327535760001,2.9619890727174205
"O=C1C[C@@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@@H](c3cccnc3)[C@H]12
",4.4627,0.490711013975,3.8052553209628046
"CCc1cccc(CC)c1NC(=O)N1CCO[C@H](c2cccc(F)c2)C1
",4.5559,0.8343239887980001,2.709662082212541
"C[C@@H](CC1CCOCC1)N[C@H](c1ccc(F)cc1)C(F)(F)F
",4.2239,0.787646578645,3.2061974274038927
"COc1cc(OC)cc(C(=O)NCc2cc(-c3ccccn3)n(C3CCCC3)n2)c1
",4.0074,0.618720186546,2.4646544040909752
"O=C(NCCc1ccccc1)c1nc(CS(=O)(=O)c2ccccc2)no1
",2.016,0.6849593460160001,2.13374825869443
"CCCc1noc(CNc2ccc(OC(F)(F)F)cc2)n1
",3.5328,0.863426895942,2.240068913782886
"CN(C)C(=O)C[NH+]1CCC[C@@H](c2nccn2Cc2cscn2)C1
",0.2384,0.872862503065,4.606316755033227
"C[C@@H]1Sc2ccc(S(=O)(=O)[C@@H](C)CC(=O)Nc3ccc(Cl)cc3)cc2NC1=O
",3.9637,0.711137158886,3.198102508740038
"Cc1ccc(C)c(CNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)c1
",2.72974,0.567876872231,3.0678034937404086
"COc1ccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2F)[NH+](C)C)cc1
",1.4282,0.655619182376,3.287232359160706
"CC(C)CCNC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
",1.6147,0.7202966646629999,3.472340328139902
"CCc1noc2ncnc(Nc3cc(OC)ccc3OC)c12
",2.9410000000000003,0.768181575746,2.3975475330109326
"CCc1ccc(C(=O)N2C[C@H](c3ccccc3C)C[C@H]2C)o1
",4.16862,0.8185443384469999,3.0715510498258918
"CCCCn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O
",1.9876,0.720037042255,2.414215369337212
"CN(C)c1cc([C@H]2CCCN(c3ncccn3)C2)cc[nH+]1
",1.7407,0.867654864997,3.823996376093016
"CCN(C(=O)c1cnc2ccc(C)cn2c1=O)C1CCCCC1
",2.79772,0.869852153018,2.387649832145432
"CN(C)C(=O)c1ccc(CNC(=O)c2scnc2C2CC2)cc1
",2.6523,0.913813811366,2.357520301819987
"COc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc(C(F)(F)F)cc3)n2)c1
",4.53422,0.440939940308,3.34978496587652
"Cc1ccc(=O)n(CC(=O)N(C)[C@@H](C)Cc2ccsc2)n1
",1.70282,0.851388588469,2.9679039857812377
"Cc1noc(C)c1S(=O)(=O)NCCOc1ccc(-c2ccco2)nn1
",1.69874,0.633954163726,2.595502590456165
"CN(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1
",3.7236,0.602180153023,2.2049799273786217
"O=C(c1ccccc1)C1CCN(C(=O)c2cccc3nsnc23)CC1
",3.4264,0.6644148538870001,2.1885197293273286
"Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)CCOc2ccccc2)[nH]n1
",2.57804,0.7371543124879999,2.4202526717608155
"CC(C)[C@H]1OCC[C@H]1CNC(=O)CSCC(F)(F)F
",2.4592,0.818128841261,3.741846698928212
"CCSCC[C@H](C)N(C)C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
",3.723,0.770350103578,3.4985208509373225
"Cc1cc(C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)no1
",-0.59258,0.7355092617710001,4.0416577135800535
"CN(C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
",0.326,0.410424573859,2.838265393068852
"CCc1ccc([NH+]2CC[NH2+]C[C@@H]2CC)cc1
",0.121,0.741118546999,5.438209343087262
"COc1ccccc1CCNC(=O)[C@@H](c1ccccc1)n1cccc1
",3.445,0.7039571625669999,2.5522371311212915
"COc1ccc(O[C@@H](C)c2nnc(CCl)o2)cc1
",2.957,0.773132575272,2.679022569309464
"CC[C@@H](C)NC(=O)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(C)C
",1.9089,0.779847984353,3.1472092158503786
"C[NH+]1CCN(S(=O)(=O)c2ccc(NCCc3c[nH]c4ccccc34)nc2)CC1
",0.7365,0.579672725943,3.1752810489361667
"O=c1nc(Nc2nccc(-c3ccccc3)n2)[nH]c2ccsc12
",3.1852,0.596457356287,2.370803573878812
"CN(CCc1cccs1)C(=O)CCc1ccc(Cl)s1
",4.0967,0.756640072689,2.342307917883492
"CNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccccc1Br
",2.9746,0.7655908806280001,2.0600559957236566
"COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1
",3.359,0.505679529921,2.300064821915172
"O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(Cl)ccc1O)C2
",2.9087,0.872091445937,3.783798227268455
"C[C@@H](NC(=O)c1ccccc1Cl)c1nc(-c2cccnc2)cs1
",4.3495,0.733675260319,2.5097421445924937
"Cc1nc(CN2CCN(C(=O)[C@@H]3CCO[C@@H]3C)CC2)n[nH]1
",0.18232,0.8822613602670001,3.5112915115824723
"CNC(=O)[C@H](C)CN(C)C(=O)Nc1nnc(Cc2cccc(F)c2)s1
",2.1138,0.8239931411210001,2.961829892380281
"CC(C)[C@H]([NH2+]CCNC(=O)C1CC1)c1ccc2c(c1)CCO2
",1.4082,0.756194587656,3.6608844926222446
"C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(CNC(=O)OC(C)(C)C)o1
",3.7074,0.887647511682,3.1015147779805563
"COCCC[NH+](C)CC1(CS)CC1
",0.2476,0.458728108931,4.9039612824666445
"C[C@H]1C[C@@H]1CN(C)[C@@H](C[NH3+])c1cncn1C1CC1
",1.0888,0.831056308766,4.398824393576313
"CC[C@@H]1CCCC[NH+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
",1.4828,0.672963018979,4.147746868943438
"CC(C)CC1=NN=C2CCN(C(=O)c3ccc4c(c3)CCO4)C[C@H]21
",2.9403,0.849980382569,3.4553880488224213
"C[C@H]([NH3+])C(C)(C)CN1CC[NH+](C)CC1
",-1.5267,0.605033727479,5.5090817855096255
"Cc1cc(C(=O)NCC(C)(C)C[NH+](C)C)c(C)n1C(C)C
",1.58634,0.8287413556859999,3.3921923383808865
"Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)c1ccc(F)cc1
",1.9884,0.555413925535,2.1951961156841744
"CC[C@H](C)NC(=O)CCNc1snc(C)c1C(C)=O
",2.37082,0.7541906654009999,3.0137058605977227
"O=C(CN1CCN(c2cccc[nH+]2)CC1)N1CCO[C@H]2CCCC[C@H]21
",0.7927,0.826168239498,3.955392516100334
"Cc1ccc(C)c(CSc2nnc(C3CC3)n2Cc2ccco2)c1
",4.70594,0.583280032467,2.303631466197377
"CCCc1noc(CS(=O)(=O)Cc2cc(-c3ccccc3)on2)n1
",2.7921,0.6436830509279999,2.528137820712427
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCC(C)C
",3.1111,0.797730863027,2.6847268738808623
"O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccc([N+](=O)[O-])cc1
",2.536,0.371816292027,2.4109985094847346
"Cc1nc(CC(=O)NCc2cc(-c3cccc(F)c3)no2)c(C)s1
",3.4129400000000003,0.753754782639,2.460184161456082
"CCCCC(=O)Nc1c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc2n1C
",4.0629,0.700104568115,2.3178094677395857
"CN(C(=O)c1csc(-c2ccccc2F)n1)C1(C#N)CCC1
",3.46748,0.852347331234,2.60121818694716
"CC(C)[C@H]1CSC(N[C@H]2CC2(C)C)=[NH+]1
",0.5825,0.715097873909,5.1510642772582385
"O=C(Nc1ccccc1Br)c1cc(=O)c2ccccc2o1
",3.8078,0.745621800775,1.8833120819706315
"COC[C@H](O)CC[NH2+][C@H]1CCCOc2cc(Br)ccc21
",1.6236,0.8310832220119999,4.190801905165221
"CC[C@H](C(=O)N1CCC(NC(=O)[C@H]2CCO[C@@H]2C)CC1)c1ccccc1
",2.7124,0.876278830188,3.3383695190362666
"Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(COc4ccccc4F)s3)cc12
",5.21732,0.358133315036,2.4311642237855136
"COc1ncccc1C(=O)N1CCC2=NN=C(Cc3cccs3)[C@H]2C1
",2.6671,0.8443840395000001,3.5100135273278235
"CCc1ncc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1
",3.4560000000000004,0.812251935764,2.248403165980968
"CCOc1cc(C[NH+]2CC[C@]3(CCOC3)C2)ccc1O[C@H](C)C(=O)N(C)C
",1.1361,0.784154775201,4.865883960021199
"C[C@H](CS(C)(=O)=O)N(CC(C)(C)S(C)(=O)=O)C1CC1
",0.7071,0.70422082697,3.561008970254023
"Cc1nc2sc3c(c2c(=O)n1-n1cccc1)CCCC3
",2.75812,0.685683428827,2.7765598272216767
"O=C(Cc1ccc(F)cc1)N[C@H]1CCN(c2ccccc2)C1=O
",2.2899,0.943184609123,2.3344582285085766
"CC[NH+]1CCN([C@@H](C)CNC(=O)Nc2cccc(C[NH+](C)C)c2)CC1
",-0.9385,0.539043475387,4.51907496643666
"CSc1ccc(N2C[C@@H](C(=O)N3CCC[C@H](O)C3)CC2=O)cc1
",1.7447,0.8621185339830001,2.9626226937099336
"CCc1ccc(C)[n+]([C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
",4.2865199999999986,0.582536115654,3.4462588875769526
"Cc1ccsc1CNC(=O)c1ccc(OCc2ccccc2)cc1
",4.5655199999999985,0.684100273513,1.7969833534405684
"C=CCCO[C@@H]1CCC[C@@H]([NH3+])C1
",1.1322,0.504590069952,4.360282755725561
"C[C@H](NC(=O)[C@@H](C)OC[C@@H]1CCCO1)c1ccc(-n2cncn2)cc1
",2.0286,0.8353928223810001,3.274186224169206
"Cc1nnc(N/N=C/c2ccc(Br)o2)nc1N/N=C/c1ccc(Br)o1
",3.78302,0.404976573942,3.05241854386895
"C[C@@H]1Cc2ccccc2[C@H]1NCCc1nnc(-c2ccccc2)o1
",3.8022,0.7532736721719999,3.0162550830059747
"Nc1cccc(C(=O)N2CCCC2)c1
",1.5048,0.688643290519,1.6233682779998304
"C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2O
",4.7801,0.645085096355,3.830134319890403
"O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2
",2.438,0.6102325435589999,3.108754466829448
"[NH3+][C@H]1CCCC[C@@H]1NC(=O)Cc1ccsc1
",0.9599,0.822563369608,3.7116391089735497
"C=C(C)CN(C)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1Cl)NC(=O)N2CC
",3.2104,0.665393936452,3.3738420609225064
"COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccc(O)c4)nn32)cc1
",3.9819,0.4032797174710001,3.1518628132638806
"O=C(Nc1cccnc1)c1ccc(-c2cscn2)cc1
",3.4574,0.7824690169130001,2.002803409472273
"Cc1ccc(O)c(CN2CCC[C@@H](C[NH+]3CCC(C)CC3)C2)c1
",2.22742,0.893478482699,3.856108578158927
"Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
",2.19462,0.573217577065,1.9016202596113203
"CC[C@@H](O)CCc1cc(Cl)ccc1[N+](=O)[O-]
",2.9517,0.632855581245,2.6295173781102665
"O=S(=O)(c1cccs1)N1CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1
",2.9501,0.436490551964,2.4849159466684263
"C[NH+](C)CC1CCN([C@@H](C[NH3+])CC(=O)NC(C)(C)C)CC1
",-1.2418,0.6060645123080001,4.433044218824056
"Cc1ccc(CN(C)C(=O)C[NH+](C)Cc2nccn2C(F)F)o1
",0.8529200000000001,0.833212200453,4.085124162574512
"CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1
",3.5336,0.713905639312,2.7300177480643164
"Cc1noc(C)c1C[C@@H](C)C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1
",3.76842,0.7977478833059999,3.6855403731358867
"CNC(=O)c1cc(C2CCN(C(=O)C3CCCCC3)CC2)ncn1
",2.1225,0.924488833047,2.413092335762593
"Cc1nccn1-c1cccc([C@@H]2CCC[NH2+]C2)n1
",1.01652,0.867604850761,4.069664795895308
"COc1cc(Br)c([C@@H](O)C(F)(F)C(F)F)cc1OC
",3.4001,0.813686278069,3.2039124540043162
"O=C(NC1CC1)[C@@H](NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1
",2.4968,0.669898245244,3.609137966009373
"Cc1ccc(C(=O)N2CCC[C@H](c3nnc(-c4ccccc4)o3)C2)s1
",4.12632,0.6833159504009999,2.6927528318589093
"C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1[C@@H](C)c1ccccc1F
",2.1084,0.840058364447,3.3485739002019215
"C/C(O)=N/c1nc(Sc2ccc([N+](=O)[O-])cc2)n[n-]1
",2.1011,0.395278141387,3.6827366068046334
"COc1ccc(-c2nc(C[NH+]3CCC[C@H]3c3nccs3)c(C)o2)c(OC)c1
",3.04372,0.6975702102429999,4.216637048254595
"Cc1nc([O-])c2c(n1)C[NH+](Cc1cccn1Cc1ccccc1F)CC2
",0.98872,0.772672632493,4.3138593296137895
"CC(C)c1nc(COc2ccc(Oc3ccccn3)cc2)no1
",3.9593,0.662427532193,2.2046224365788856
"CC[C@H](C(=O)[O-])N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
",-0.2807,0.438274274782,3.105337879373206
"CCOc1ccccc1CNC(=O)c1ccc2c(c1)N(C)CCS2
",3.5572,0.880419627673,2.18901541268567
"CCC[C@@H]1C[NH2+]CC[C@@H]1c1ccc(SC)cc1
",2.8755,0.806682501965,4.1386897320175455
"CSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
",2.1289,0.35279615302,2.9181596511331542
"CC(=O)C[C@@H]1CCC[NH+]1Cc1noc(C)n1
",-0.09558,0.799657553541,4.99339944342171
"Cc1nc([C@H](NC(=O)[C@@H]2CCC[NH+](C)C2)c2ccccc2F)no1
",0.64742,0.877252575981,4.442753425466745
"CC(C)CNC(=O)c1cccnc1OCC(C)C
",2.5022,0.8426089125499999,2.0338747666512558
"COc1ccc([C@@H](C)NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1OC
",3.16276,0.737911196631,2.7325161429444904
"COCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",2.9685,0.791366461767,1.5568806013762
"CCCS(=O)(=O)NC[C@@H]1CC[NH+](Cc2nc3ccccc3[nH]2)C1
",0.2971,0.695579643318,4.256688783005254
"Cc1ncn(C[C@H](C)[NH2+]C[C@@H]2CCN(c3ccccc3)C2)c1C
",1.97834,0.890074193112,3.836388783005255
"CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCc3ccccc3C2)cc1
",3.4785800000000004,0.530276769676,2.8808729798625343
"Cc1cc(C)c(NC(=O)c2cccc(C(=O)N3CCCC3)n2)c(Cl)n1
",3.2351400000000003,0.841055205539,2.3022325548579605
"COC[C@@H](C)[NH+]1CCN([C@@H]2CCN(c3ccc(C)cc3)C2=O)CC1
",0.33572,0.863861529879,4.185295717764755
"CC[C@H]1CCCN(C(=O)c2cnc3cc(C)ccn3c2=O)C1
",2.26512,0.856292163126,2.7735403238877545
"CCC[C@H](C)[NH2+]C[C@H]1CN2CCC[C@@H]2CO1
",0.6016,0.759104251215,4.603996088758956
"COCCN1C(N)=[NH+]C[C@H]1c1ccc(C)cc1
",-0.60658,0.761455055201,3.6341465758368368
"COc1cc(/C=N/N2C(=S)N=N[C@H]2[C@@H]2C=C(c3ccccc3)N=N2)cc(Br)c1O
",4.7515,0.4808618274050001,4.244710847889322
"CC[C@H](Sc1c([O-])on[n+]1C)C(=O)Nc1ccc2ccccc2c1
",2.2353,0.568789408931,3.3719073681220464
"COC(=O)c1cccc(NC(=O)C2CCC(C[NH3+])CC2)c1
",1.46,0.832047896019,2.414626671279626
"CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
",3.3144,0.321229637381,2.3759326984259417
"C[C@H](CNC(=O)N[C@H](C)C(=O)NC(C)(C)C)Oc1ccccc1F
",2.1954,0.7454325056000001,2.9224949259095503
"O=C(Nc1ccccc1Oc1ccccc1)C1CCN(c2cc(-n3ccnc3)ncn2)CC1
",4.3097,0.461043061814,2.373883431583362
"C[C@@H](Cn1cccn1)C(=O)N1CCC(c2[nH+]ccn2Cc2ccncc2)CC1
",1.9843,0.661045392968,3.7932038613606345
"C[C@@H]1CCC[C@H]([NH+]2CCC(CC[NH+](C)C)CC2)C1
",0.3946,0.734016303886,5.709846665558508
"CC[NH2+][C@@H]1CCCC[C@@H]([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1
",2.122,0.811898713079,4.618176460735813
"C[C@H](c1cn(-c2ccccc2)nn1)N(C)Cc1nnc2ccccn12
",2.503,0.560700999197,3.0316782270117013
"CC[C@@H](c1ncnc(OC)c1[N+](=O)[O-])[C@H](C)Cl
",2.5143,0.460530332375,3.6898252422216262
"CCCC(=O)Nc1cccc([N-]S(=O)(=O)c2c(C)noc2C)c1C
",3.73256,0.830133486225,3.1636204962977112
"Cc1n[nH]c(NC(=O)c2c(C)oc(C)c2C)c1N
",2.07088,0.760735444277,2.9007836952226835
"O=C1C(C[NH2+]CCc2ccccc2)=CC2=CC=C[C@@H]3CCN1[C@@H]23
",1.4458,0.82972612322,4.400758569101511
"Cc1cccc2[nH]cc(CC(=O)N(C)[C@@H](C)Cc3cccs3)c12
",4.1699199999999985,0.721116682852,2.9358137314671566
"Cn1ccnc1SCc1csc(Nc2ccccc2)n1
",3.9125,0.701513582281,2.1776075815713583
"CCc1ccc([C@H](CO)NC(=O)[C@@H]2CCn3c[nH+]cc3C2)cc1
",1.2768,0.882769975897,4.026295076711548
"CC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)[C@H]2c1cc(Br)cs1
",5.35968,0.434608008587,3.3951770912638386
"CC(C)CC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1
",2.0851,0.858002498344,1.9164736724452711
"Cc1csc(CN2CC[C@@H](C[NH+]3CCCCC3)C2)n1
",1.34222,0.90816801763,4.214310805652668
"Cc1cc(C)cc(CCNC(=O)N(C)[C@H](C)c2ccco2)c1
",3.84154,0.882870869668,2.7211424432385254
"O=C=NS(=O)(=O)c1ccc(Cl)cc1
",1.3645,0.561171419351,2.3235070027560774
"CCNC(=O)Nc1ccccc1OC
",1.8366,0.7760793729880001,1.4864486330294169
"O=C(NCC[C@H](O)c1ccco1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
",1.2933,0.681616408056,3.1858127309666378
"C=CCOc1ccc(/C=C(/C#N)C(=O)c2cccc(C#N)c2)cc1
",3.91296,0.338844908812,2.345863799465132
"Cc1noc(C)c1CCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
",4.73534,0.4189385398560001,2.317949338866009
"CC[C@@H](N[C@H](c1cccc(F)c1)c1ccccn1)c1cccs1
",5.1125,0.6535058867069999,3.0234803392102436
"C[C@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)[C@@H]1CCCO1
",-0.0813,0.689438238872,4.620633535885276
"CCOc1ccc(NS(=O)(=O)c2cc(C)ccc2F)cc1F
",3.47272,0.894736595448,1.903682587955988
"CC(C)C(=O)Nc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
",4.7965,0.659469551354,1.8906477196931262
"Cn1cc[nH]/c1=N\C(=O)OCc1ccccc1
",1.5907,0.8603669180210001,2.785306142280117
"N#CCN1CCC(OC[C@H]2CCCCO2)CC1
",1.56008,0.7036434461650001,2.935475191221453
"Cc1ccccc1C(=O)NCCC(=O)NCC1CCC1
",2.03122,0.837631737908,1.7517377734134154
"CCNC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccccc2C(F)(F)F)C1
",2.1336,0.876192056054,3.9103670047834767
"COc1cccc([C@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2cccc(C)c2)c1
",3.75632,0.469366328861,2.9779740423051457
"O=C(c1ccncc1)N1CCC[C@H](CCc2ccccc2)C1
",3.5666,0.842520910763,2.295655303845761
"O=C(CNC(=O)c1csc2c1CCCC2)c1cccs1
",3.3011,0.865677863894,2.413826405471013
"CCc1c(C(=O)Cn2c3c(sc2=O)CCCC3)[nH]c(C)c1C(C)=O
",3.07302,0.835694842217,2.894095041752255
"CC(=O)N(C)c1cccc(NC(=O)C(=O)N[C@@H]2CCc3cc(F)ccc32)c1
",2.5506,0.814870101024,2.7788659558343016
"O=C1N=C(S)N(C2CC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2
",1.4193,0.513621199921,3.6956711690270234
"CN(C[C@@H](O)CN1CCOCC1)C(=O)c1nccc2ccccc12
",0.9999,0.8989600005349999,2.745897078922756
"c1cc2c(cc1NC1=[N+]3CCCC[C@@H]3CS1)OCO2
",2.495,0.798823499352,3.7521771156584514
"Cc1ncsc1C[NH+]1CCC[C@@H]1C1CCCC1
",2.18902,0.874052844233,4.71318739606778
"Cc1c([C@H](C)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cnn1C
",1.86942,0.8741370172299999,2.821394087315781
"CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc(NCc3ccc4c(c3)OCO4)c2[N+](=O)[O-])C1
",4.1306,0.541915964961,4.2627550453435585
"Cc1cccc(CNc2cc[nH+]n2C)c1C
",2.06814,0.839991087587,3.3779792445791017
"O=C(CCn1cc([N+](=O)[O-])cn1)O[C@H]1CCSC1
",1.2301,0.459937240969,3.2543709855990564
"CCC[NH+]1CCN(CC(C)(C)CS)CC1
",0.5529,0.669235265805,4.748133494038438
"CCc1cccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2cccc(OC)c2)c1
",4.06042,0.643579561898,3.078263302009065
"N#Cc1ccc(/C=C\c2[nH+]ccc3c2[nH]c2ccccc23)cc1
",4.1772800000000005,0.569389355056,3.159671899670667
"CC[C@@](C)([NH3+])C(=O)N[C@@H](C)c1ccccc1Br
",2.0369,0.8822878380820001,3.56753293452932
"CC1(C)CCN(C(=O)NCCOc2cccnc2)C1
",1.9019,0.8492849592730001,2.3032027896783624
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCOC(C)(C)C
",0.916,0.748503515421,4.678748924638168
"Cc1ccc(OC[C@H]2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
",2.97872,0.803397218726,2.602767768634463
"COc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)c1
",4.55261,0.233379140022,2.5436835987072928
"Cc1cc2ccccc2[nH+]c1NCc1ccc(-n2cncn2)cc1
",3.15512,0.620315990435,3.121239954585902
"C[C@@H](C(=O)NCc1ccccc1F)[NH+](C)CCc1cccs1
",1.6493,0.8054351600409999,3.7347237545405316
"O=C(c1ccco1)N1CCN([C@H](c2ccc(F)cc2)c2nnnn2CCc2ccccc2)CC1
",3.1953,0.415228659223,2.822671240265452
"Cc1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cc1C
",4.67734,0.406555997666,2.4799570846779897
"O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCc1ccccc1F
",2.8849,0.556506350944,2.340275920731038
"CC[C@@H]1CCCC[C@H]1[C@H]([NH2+]C)[C@@H]1CN(CC)CCO1
",1.4853,0.82708615716,4.498397154656441
"COc1cccc(OC)c1-c1nccn1-c1cc(-c2nnn[n-]2)ccc1C
",2.6741200000000003,0.537570706177,3.326161464796601
"Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
",2.6345,0.308850338895,3.135286991120108
"COc1ccc(/C=C2\SC(/C=C(\[O-])c3ccncc3)=NC2=O)cc1OC(F)F
",3.1058,0.537516426862,3.1334673304464986
"O=C(C1CC[NH+](C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1)N1CCCC1
",2.5871,0.8028685605949999,3.2812126731675293
"Cc1ccccc1NC(=O)/C(C#N)=C/c1cccc(F)c1
",3.6798,0.6696907473229999,1.9343646113057036
"CCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccc(OC)c2O)cc1
",2.9033,0.520678618519,2.0274410806122383
"O=C(NC[C@H](O)Cc1ccccc1)c1ccc([N+](=O)[O-])o1
",1.5212,0.625353339159,2.563357121599246
"C=C(C)[C@@H]([NH2+]CCC)[C@H]1CN2CCC[C@@H]2CO1
",0.7677,0.729999254191,4.925261185217735
"COc1ccc2c(c1)OC1(CCN(C(=O)c3c(C)nn4cccnc34)CC1)CC2=O
",2.68652,0.647735231299,3.1845533111709656
"Cc1ccc([C@H](C)NC(=O)Cc2c[nH]c3ccccc23)cc1F
",4.03532,0.723339353128,2.390733258094375
"O=C(N[C@@H]1CCN(C(=O)C2CCCCC2)C1)[C@H]1COc2ccc(F)cc2C1
",2.6742,0.881452866792,3.0476701843492697
"COc1ccc(NC(=O)COc2ccc(C)cc2)cc1Br
",3.78362,0.866032224701,1.6206318864034868
"NC(=O)CNC(=O)[C@H]1CCC[NH+](C2CCN(Cc3cccnc3)CC2)C1
",-1.0576,0.634283974913,4.083602303690885
"N#Cc1ccc2ncc(CN(CCc3ccccc3)[C@@H]3CCOC3)n2c1
",3.03958,0.680619133361,3.1711984944489537
"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@H]1c1cccc(F)c1F
",-1.3585,0.6423028849229999,4.947779847850201
"CC1(C)CC(=O)C(=NNc2ccc3ncsc3c2)C(=O)C1
",3.0224,0.8560903063420001,2.8172517038741507
"COc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCN5C(C)=O)CC3)ncn2)cc1
",2.5721,0.5378126094569999,2.4347776012508646
"Cc1cscc1CNS(=O)(=O)c1ccccc1F
",2.6741200000000003,0.934718026234,2.3600031182996077
"CCOC[C@@H]1CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)C1
",2.6433,0.808194539833,2.8498677686344625
"CCNC(=O)c1cccc(NC(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c1
",4.1164,0.7891048402949999,3.5344228909186626
"Cc1cccc(-c2nc(C[S@](=O)CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(C)o2)c1
",3.71164,0.761227875824,3.549255795984432
"CCN1C(=O)/C(=C/N[C@H](CCSC)C(=O)[O-])C(=O)NC1=S
",-1.4053,0.355447491833,3.685473064977901
"COc1cc(C)ccc1NC(=O)c1csc(NC(=O)Nc2ccc(C)cc2)n1
",4.66484,0.5586169598390001,1.9896716147697704
"Cc1ccc(N)cc1SCc1ncnn1C(C)C
",3.04192,0.671743185591,2.534639118299607
"CCCc1c(C(=O)[O-])nnn1-c1ccccc1[N+](=O)[O-]
",0.4915,0.5908833467600001,2.7763247464403893
"CNC(=O)c1ccc(NC(=O)N[C@@H](C)C(C)C)c(C)c1
",2.52062,0.789969534105,2.3556261232048445
"Cc1ccccc1C(=O)NNc1cc(=O)n(C)c(=O)n1C
",0.14932,0.807725619802,2.298437142699376
"CSc1cccc(Nc2cc(C)[nH+]c(N)n2)c1
",2.25182,0.8183111341429999,3.3464454279944027
"CO[C@H](C)[C@@H](O)C1CCCC1
",1.5724,0.681385225555,3.2854528428321466
"C1CC(COC[C@@H]2CCC[NH2+]C2)C1
",0.7765,0.697500725142,4.291482497041544
"Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
",4.62144,0.498968580839,2.999166210631764
"CC(=O)N(C)C1CCC(C)(C)CC1
",2.4335,0.611041056031,2.48665332466946
"O=C1c2ccccc2C(=O)N1CCSc1nncn1Cc1ccco1
",2.3077,0.499826669064,2.4164558726360745
"Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1Cl
",3.2961,0.353591550251,2.4896472418598403
"Cc1cc(CNC(=S)NCc2ccco2)nn1C
",1.48582,0.8274081392,2.4610724395665753
"CC1=CC=NC2=N/C(=C(O)\N=N\C(=O)c3ccc(COc4ccc5ccccc5c4)cc3)NN12
",4.8602,0.405746223531,3.293228644870569
"CCSC[C@@H](C)N(C)C(=O)c1nc(-c2ccccc2)oc1C1CC1
",4.4326,0.713118492359,3.218785013830157
"O=C(CCn1cnc2c(-c3ccccc3)noc2c1=O)Nc1ccccc1Cl
",3.7337,0.540650494241,2.2394143822695
"Cc1cccc(NS(=O)(=O)c2ccc(Br)cc2N)c1
",3.14052,0.831334981864,1.9148069316901972
"COc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1C
",2.8858200000000003,0.8459776536310001,2.016332019167661
"CCc1ccc(C(=O)CSC2COC2)cc1
",2.5637,0.733386266889,2.236034629194485
"FC(F)(F)c1ccc([C@H](c2ccccc2)N2CC[NH2+]CC2)cc1
",2.6738,0.917591825378,3.3405008858512346
"O=C1C[C@@H](c2ccco2)Cc2c1cnn2-c1ccccc1F
",3.5171,0.710029154104,2.9107348415676544
"C#CC[n+]1c(C)sc2ccccc21
",2.13042,0.4783653953100001,3.0848172967863725
"COc1csc(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)c1
",2.6073,0.8721581734639999,3.301000056737272
"CN1CCO[C@H](C(=O)NCC(C)(C)[NH+]2CCCCC2)C1
",-0.7194,0.748036164937,4.409024360816291
"O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCSc3ncccc32)cc1
",2.4319,0.620143474341,2.5978940925004608
"Cc1ccc(C(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)cc1F
",1.82582,0.783605542053,2.7821515496511235
"C[C@@H](C[NH+]1CCCCC1)NC(=O)N(CCC(F)(F)F)C1CCCC1
",2.3503,0.758825813003,4.205406138973671
"Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)[NH2+]Cc1cc[nH]c1
",3.92462,0.705894961286,3.787046208325896
"COC(=O)c1ccc(COc2ccc(Br)cc2F)nc1
",3.3488,0.786342328603,1.976030630556272
"O=C(Nc1cnn(CC(F)F)c1)c1c[nH]c2nccc(Cl)c12
",2.9302,0.7672071683,2.801401024680553
"CCN(CC)c1ncc(C[NH2+]C[C@@H]2CCCO2)s1
",1.2317,0.819858347049,4.086514650757429
"COc1ccccc1CN(C(=O)Nc1ccc(Cn2cccn2)cc1)C1CC1
",4.1365,0.6484406968800001,2.141922074577192
"CCc1ccc(C(=O)N(CC)CC(=O)NCc2ccc(F)cc2)cc1
",3.1666,0.8282807604000001,1.8115347526601597
"COC(=O)[C@H](C)[C@@H](NC(=O)Cc1ccon1)c1ccccc1
",1.8837,0.829156861665,3.130832687543013
"CC(C)=C[C@H]([NH3+])[C@H]1Cc2ccccc21
",1.903,0.690753579311,3.8954461099785354
"O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-n2ccnn2)cc1
",1.3006,0.90111121352,2.9572581698422447
"CCCc1cc(-n2ccc(C(=O)[O-])n2)nc(-c2ccc(C(F)(F)F)cc2)n1
",2.6641,0.682005845318,2.8239739618380213
"Nc1cccc(C(=O)N2CCC[C@H]2C(=O)[O-])c1
",-0.3767,0.7314380450460001,2.875511387620799
"C[C@H]1CCCN(C(=O)Nc2ccc(OCc3cccnc3)cc2)[C@H]1CO
",3.2853,0.84834890191,2.941335226767809
"N#Cc1cccc(OCc2cccc(C(=O)NCCn3cc[nH+]c3)c2)c1
",2.18288,0.713372841497,2.9523734165891664
"COc1ccc(C(=O)N(C)C)cc1NCC(=O)NC1CC1
",1.0875,0.8337291198000001,1.9512606244807509
"CC(=O)N1c2ccccc2Oc2ccc3ccccc3c21
",4.6301,0.571827695912,2.211720039095473
"CC(C)(CNC(=O)CSc1nc2ccccc2s1)C(N)=O
",2.0161,0.8004344936679999,2.292072267647024
"C[NH2+][C@H](Cc1cc(Br)ccc1OC)C(C)(C)OC
",1.987,0.875318795927,3.7062184969112746
"CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S
",1.49491,0.421057738081,3.8088325760296535
"C[C@@H]([NH2+][C@@H]1CCc2ccccc21)c1nc2cc(Cl)ccc2n1C
",3.5386,0.7661590708339999,3.7694929788094513
"CCN(C(=O)Cc1ccc(C)nc1)[C@H](C)Cc1ccc(OC)cc1
",3.4208199999999995,0.766783386901,2.564194657917413
"NNC(=O)[C@H]1N=NC=C1Br
",0.047,0.369896965232,4.555603206825642
"CC(=O)C[C@@H]1CCC[NH+]1C[C@@H]1CCCN(S(C)(=O)=O)C1
",-0.3156,0.784280725361,4.76487662254484
"CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F
",3.2357,0.697977653159,3.572433380720609
"CCCOc1cncc(N[C@@](C)(C(=O)[O-])C(F)(F)F)n1
",0.7482,0.846188902788,3.7830783728420014
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H]1Oc2ccccc2[C@H]1C
",2.7471,0.915485034898,4.092374048652961
"Cc1onc(-c2cccnc2)c1C(=O)NCc1cccs1
",3.03652,0.79475439368,2.2227629142531034
"COc1cc(OC)c2c(C)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1
",0.96442,0.7615938756,2.973044417372765
"CCc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2nncn2C)cc1
",1.3195,0.868010582231,2.8488582285085773
"Cc1c(CS(C)(=O)=O)cccc1NC(=O)[C@H]1CCO[C@@H]1C
",1.90312,0.927206656793,3.2817718354691108
"COc1cc(C)c(S(=O)(=O)[N-]c2nc3ccc(Cl)cc3s2)cc1OC
",4.66942,0.596871704953,3.0534759853405213
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCCC[NH+](C)CC(F)(F)F
",-0.982,0.561491716091,5.786675289696343
"Cn1nnn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S
",-0.39851,0.6472801998650001,5.04498404679889
"CCn1c2cc(C)sc2c2cnn(CC(=O)NCc3cccc(OC)c3)c(=O)c21
",3.06602,0.523669052544,2.5469718633598752
"O=C(NC[C@@]1(O)CCSC1)c1ccccc1[N+](=O)[O-]
",1.1926,0.6468700143280001,3.0604222611782728
"CC(=O)NN=C1CCC(C(C)(C)C)CC1
",2.7148,0.6610708326020001,2.648647349573149
"COc1cccc(C2=Nc3nnnn3[C@@H](c3cccc(OC)c3OC(F)F)C2)c1
",3.4056,0.6169189886850001,3.112029160188498
"O=C(NCCc1ccc2c(c1)OCO2)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",4.0898,0.6941046940369999,2.76672950555281
"COc1cc(Cl)c(C)cc1NC(=O)COc1cc(C)nc(N2CCCC2)n1
",3.37314,0.7987622946610001,2.2897097675060376
"CC[NH+](CCC(=O)Nc1ccc(F)cc1N)C(C)C
",1.0497,0.684637985607,3.677485046118085
"C[C@H](NC[C@](C)(O)c1ccc(F)cc1F)c1ccc(N(C)C)cc1
",3.5891,0.8263233067579999,3.028756434785292
"Fc1cc(Br)cc(-c2n[n-]c(Cl)n2)c1
",2.6558,0.8001293642239999,3.707922005810482
"CC1(C)CCC[C@@H]1NC(=O)NCC1CCC1
",2.6644,0.757092812969,2.947624273540418
"CCc1ccc([C@H]2CCCCN2C(=O)C[C@H](O)c2cccc(F)c2)o1
",4.1584,0.850946501503,3.145448596449372
"C[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccco1
",3.294,0.903865912686,2.303965555734804
"COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)ccc1OCC(=O)N1CCOCC1
",3.7973,0.5223182587690001,2.3620525243277903
"C[C@H](NC(=O)NCC[NH+](C)C1CC1)c1ccc(-n2cccn2)cc1
",0.9096,0.718010069488,3.87758327432584
"C=CCN(CC(=O)[O-])C(=O)NC1CC[NH+](CCC)CC1
",-1.6088,0.585365068329,4.434834676510318
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)[C@H]1CCc2ccccc2C1
",3.9665,0.787566407907,3.305517935812964
"CCn1cc[nH+]c1CN(C)C(=O)c1ccc2c(c1)[nH+]c(N1CCOCC1)n2C
",0.7367,0.662453231882,4.15809139081651
"CCS(=O)(=O)NCCCNC(=O)c1cccc2cc[nH]c12
",1.2271,0.6798248306820001,2.348894989402183
"O=C1NCCCC[C@H]1Sc1nnnn1C1CC1
",0.7688,0.8753450870649999,3.1698694957740434
"O=C(NCC[NH+]1CCCCCC1)c1cc(C2CC2)[nH]n1
",0.4758,0.747779420408,3.7922707025532416
"O[C@H](CN1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1
",2.2873,0.831370509341,3.655231230172925
"CN(Cc1ccccc1N1CCOCC1)C(=O)C1CC=CC1
",2.4478,0.800511408581,2.3646031648790657
"CCOC(=O)CSC1=NC(=O)C[C@H](c2ccccc2C)[C@H]1C#N
",2.8435,0.7874934444149999,3.3817627122010587
"CN(CC(=O)N1CC[NH2+]CC1)Cc1cccc(Cl)n1
",-0.4276,0.79231491587,3.4963207383963133
"CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@@H](C)c1ccco1
",3.1319,0.587670720521,2.9060676577889737
"CCC(CC)[C@@H](O)[C@]1(C[NH3+])CC[C@H](C)C1
",1.8318,0.7253537486480001,4.6792688760272485
"COc1ccc(Oc2cc(CNC(=O)c3ccc[nH]3)ccn2)cc1
",3.1406,0.720612676593,2.1540934633306783
"Cc1ccc(Cl)cc1NC(=O)[C@H]1OC2=C([C@H]3N=NC=C3CC2)[C@H]1C
",4.38802,0.82845718313,4.381596185647741
"CC[C@H]1C[C@@](O)([C@@H]2CCOC3(CCCCC3)C2)CCO1
",3.4360000000000004,0.825426757831,4.530323681889566
"COCCOCC1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
",2.0285,0.71044486534,2.267983282589217
"CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(C)cc(Cl)cc2C)CC1
",3.97334,0.587531314767,2.4112564503206078
"COC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@@H]1c1c(OC)ccc2ccccc12
",4.21012,0.458517892106,2.9971215303927643
"C[C@H](CCC(C)(C)C)NC(=O)[C@@H]1CCC(=O)O1
",2.023,0.7698222489740001,3.325345242221627
"O=C(Nc1cccc(OC(F)F)c1)Nc1cnn(Cc2ccccc2)c1
",4.1768,0.667507425787,2.0421107202328908
"Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1CC(C)(C)S(C)(=O)=O
",3.4610199999999995,0.747121864526,3.5008919188654213
"Cc1cc(OCC(=O)NC(c2ccccc2)c2ccccc2)ccc1[N+](=O)[O-]
",4.1878199999999985,0.475719276188,1.9499067754318933
"Cc1ccccc1[C@H](NC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1)C(C)C
",3.34712,0.823450315446,3.409385432314002
"C[C@H](Cc1ccsc1)[NH+](C)Cc1cnc(N2CC[NH+](C)CC2)nc1
",-0.4813,0.7702174333840001,5.122563236946339
"C1C[C@@H]2CO[C@H](C[NH2+]C3C4CC5CC(C4)CC3C5)CN2C1
",1.2377,0.85755762607,5.465930418685089
"Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCCC[C@H]1C
",1.26952,0.7256850472600002,3.9402754525856745
"Cc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)Nc2ccccc2F)cc1
",2.78572,0.870923170988,3.3468539217292412
"C[C@H]1Cc2ccccc2N1C(=O)c1ccc(F)cc1Cl
",4.0705,0.7462006609899999,2.392913097080026
"CN(Cc1c[nH]nc1-c1cc2ccccc2o1)C[C@H](O)c1ccccc1
",3.9883,0.534076401578,3.085358066455893
"CC[C@@H](C)C(=O)NC[C@@H](C)Cc1ccc(OC)cc1
",3.0361,0.811709396014,2.5942218642606183
"Cc1ccc([O-])c(CN2CCN(Cc3cnn(-c4ccccc4)c3)CC2)[nH+]1
",1.38622,0.694525477197,3.2880414438243903
"O=C(NCCCn1cnc2ccccc21)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
",4.3106,0.353778539486,2.7745911635607956
"C[NH+]1CCC(=NNC(=O)CSC2c3ccccc3-c3ccccc32)CC1
",2.2703,0.817380897598,3.4965454813664945
"Nc1c(C(=O)Nc2nccs2)cc2c(=O)n3ccccc3nc2[n+]1C1CCCCC1
",2.9314,0.387272213295,3.0723541388389872
"CCN(Cc1ccccc1C)C(=O)Nc1ccc(CN2CCCC2=O)cc1
",4.17142,0.802609576885,2.059433654145714
"Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCC(N)=O)cc1)N(c1nc(C)c(C)s1)C3=O
",3.78866,0.455428763491,3.0129759852047218
"CC/[NH+]=C(/NC[C@@H](C)N1CCOC[C@@H]1C)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",-1.8593,0.420712542603,5.883369401857761
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N[C@@H](c1ccccc1)C(C)(C)C
",1.8618,0.8744427982080001,4.113540958209176
"C1CCN/C(=N/c2nnc(C34CC5CC(CC(C5)C3)C4)s2)CC1
",4.1995,0.849002645766,4.479820648542768
"O=C1CN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c2ccccc2N1
",3.3406,0.549341889591,2.945810943240556
"O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
",3.7295,0.340350668585,2.120640846952906
"COc1ccc(NC(C)=O)cc1NCc1noc(-c2cccs2)n1
",3.3772,0.6986937870029999,2.2690883223846683
"CCOCCCNC(=O)[C@@](C)(N)C(F)(F)F
",0.8089,0.688278768426,3.111010270470317
"CS(=O)(=O)N1CCC[C@@H](C[C@H]([NH3+])[C@@H]2Cc3ccccc32)C1
",0.9985,0.914265153451,3.894584312466455
"C[C@H]1[NH2+]CCC[C@H]1C(=O)Nc1ccc(S(C)(=O)=O)cc1
",0.3905,0.865290793996,3.7171726375906897
"Cc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(F)cccc4s3)CC2)s1
",4.03742,0.625525801061,2.5753409239750944
"Cc1nc(-c2cccc(C[NH2+]Cc3cccc(C(N)=O)c3)c2)n[nH]1
",1.14262,0.642180160708,3.075466248806072
"CC[C@@H](NC(=O)c1cnc([C@H]2CCCO2)s1)c1ccncc1
",3.2707,0.903702674109,3.3309145656447514
"O=C(NCc1ccncc1)Nc1ccccc1
",2.4033,0.845764680605,1.5443659664559402
"CC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2C[C@]23CCc2ccccc23)cc1
",3.6785,0.7776301424959999,3.604518817398807
"Cc1n[nH]cc1C[NH+]1CCC[C@H]1CCCc1ccccc1
",2.28832,0.8396363773250001,4.490167839125896
"O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc(F)cc1
",2.2058,0.740807991863,2.200289542763235
"CCn1c2ccccc2c2cc(CN3CCC[C@@H](c4cc[nH]n4)C3)ccc21
",4.9171,0.538124881963,3.062969994295842
"O=C(/C=C/c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
",3.1645,0.69559151824,2.2437631659644364
"CCn1nc(C(C)C)cc1C(=O)N1CSC[C@H]1C(=O)[O-]
",0.2914,0.816540119339,3.649606045797976
"O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCC2(CCCCC2)CC1
",4.1979,0.788605509021,2.7567732744300373
"CC(C)n1ccc(CCNCc2cnc(-c3ccsc3)s2)n1
",3.9813,0.642317376603,2.7527519629559887
"S=C1[NH+]=N[C@H](c2ccccc2Br)N1/N=C/c1ccncc1
",2.0101,0.6756744694079999,3.9781017985394223
"CN(C)C(=O)C1CC[NH+](CC(=O)NCCOc2cccc(Cl)c2)CC1
",0.2181,0.6933583151530001,3.3427077196931263
"Cc1cccn2nc(NCCc3ccccn3)nc12
",2.08732,0.7764338038709999,2.363579987480561
"N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccncc1
",2.00538,0.826511687143,2.903085263071929
"C#CCNc1ccc(CC(=O)N[C@H](CC)CO)cc1
",1.1613,0.652868324234,2.721622551454036
"CC[C@@H](CS)CN1C(=O)C(=O)N(C)C1=O
",0.363,0.440478953704,3.2948918110250496
"CC(=O)N1CCC(CCNC(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)CC1
",3.5082,0.7691314911210001,2.7480364065368663
"C[C@H]1CCC[C@@]2(CO[C@H](C)[C@H](C)[NH2+]2)C1
",1.3059,0.6307493846159999,5.672609579774978
"CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C(C)C)n3nnc(-c4ccccc4)n3)n2)cc1
",4.2578,0.407774343605,2.8772153110801617
"Cc1ccc(-c2nn(-c3cccc(F)c3)cc2C[NH+]2CCC[C@@H](CN3CCOCC3)C2)o1
",2.70692,0.638826136105,4.136934543529872
"COCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1
",3.0662,0.5607830019650001,3.1516495210045177
"CCCN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1
",1.2572,0.70398629588,4.012299986154989
"COc1ncnc(N)c1CNc1ccccc1SC
",2.4014,0.817204484041,2.435251507627082
"COc1ccc(NC(=O)c2nnn(-c3ccc(OC)c(OC)c3)c2N)cc1Cl
",2.781,0.646136323943,2.172499852354971
"Cc1cc(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCC(=O)N3)c(C)s1
",4.44974,0.7550807736499999,2.8926434139130515
"Cc1ccc2[nH]c3c(c2c1)[C@@H]1CCCC[C@H]1[NH2+]C3
",2.57952,0.7087614488070001,4.203137453571824
"O=C(C[NH+]1CCC[C@H](O)C1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
",2.1627,0.7969872596430001,5.372162159334587
"O=C(CN1CSCC1=O)Nc1ccc(N2CCCCC2)cc1
",2.1483,0.927010773277,2.175356530263681
"N#Cc1ccc(CS(=O)(=O)c2ccc(O)cc2)cc1
",2.23778,0.932070023223,1.9075995966449837
"O=C(NC[C@@H]1CCC2(CCN(C(=O)c3ccncc3)CC2)O1)C1CCCCC1
",2.9319,0.8573057863670001,3.3481962380961274
"CCCN(CC1CC1)C(=O)N[C@H]1CCCC[C@@H]1[S@@](=O)CC
",2.8978,0.778848039685,3.757765942642239
"CCOC(C[NH3+])(OCC)c1ccc(F)c(Br)c1
",2.0559,0.821482132738,3.3812261136131316
"Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4cccnc4s3)C2)cc1
",3.57502,0.7170855002259999,2.642506929544137
"COC(=O)[C@H](Sc1nc(C)cc(N)n1)c1ccccc1
",2.3736200000000003,0.529064213447,2.694583701475631
"C[C@@H]1C[C@@H]1C(=O)N(Cc1ccc(F)cc1F)C1CC1
",3.1118,0.808274482245,2.9041951152178065
"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2cccnc2)c1
",3.884,0.606420677452,2.615449017789929
"CCC[C@@H](c1ccccc1)[C@@H](C)[NH2+]C
",2.152,0.738511878395,3.6548177076116697
"O=C(c1ccccc1)N1CCN(C(=O)c2ccccn2)CC1
",1.6798,0.85367101659,1.6965219148790638
"C[NH+](C)[C@H](CNC(=O)C(C)(C)c1cccc(C#N)c1)c1ccc(F)cc1
",1.97698,0.837850187035,3.591389981834808
"CCS[C@H]1CCCCN(C(=O)c2ccc3c(c2)NC(=O)CN3CC)C1
",3.2128,0.881023584185,3.132691035156673
"CN1CCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCOCC3)ccc21
",3.5010000000000003,0.766530870229,2.872747508787489
"NC(=S)c1[nH+]ccn1[C@@H]1CCS(=O)(=O)C1
",-0.7040000000000001,0.730424642315,4.671126246008454
"O=C(CSc1nc2c(c(=O)[nH]1)C[NH+](Cc1ccccc1)CC2)Nc1cccc(F)c1
",1.781,0.418615076823,3.6619664935779737
"C[C@@H](Sc1ccccn1)C(=O)N1CCCC[C@@H]1CNC(N)=O
",1.6116,0.813239203307,3.117741372406538
"COC(=O)[C@H](C)N1CCN(c2ccccc2Cl)CC1
",2.0235,0.7982588028859999,2.299957529683354
"COc1ncccc1C(=O)N1Cc2nn(-c3ccc(C)c(C)c3)c(-n3cccc3)c2C1
",3.83944,0.493943036429,2.762894714838352
"CCC[C@H](C#N)NC(=O)C1(CC(C)C)CCC1
",3.01128,0.76221662264,3.230043498913761
"Cc1cc(C[C@@H](C)[NH2+][C@@H]2C[C@H](C)N(C)C2)n[nH]1
",0.30512,0.8097615322280001,4.886562412713643
"CCC[C@](C)([NH3+])c1nc(-c2ncc(Cl)cc2Cl)no1
",2.6956,0.9372288178,3.7704247955089647
"Cc1cc([C@@H](C)NC(=O)c2occc2Br)cc(C)c1F
",4.28904,0.868562444736,2.9864727124646433
"COC(=O)c1c(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)sc(C)c1C
",3.91634,0.826819346274,3.9390552716385754
"Cc1nn(C)cc1C[NH+]1CCCCC[C@H]1C[C@H](O)c1ccco1
",1.77272,0.8897799452940001,4.693708152574789
"COc1ccc(C(=O)N(C)c2ncccc2OC)cc1-n1c(C)ccc1C
",3.78294,0.669708824027,2.449592423376483
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1ccc2c(c1)CCC2
",3.595,0.8289838656499999,2.6600330215127097
"CCN1CCO[C@@H](Cn2cc(C(=O)[O-])nn2)C1
",-1.6377,0.664510590011,3.4962706142983766
"COc1cccc(C[C@H](N[C@H](C)c2cnc3cc(C)nn3c2C)C2CC2)c1
",4.02664,0.6630247579640001,3.3334859582514813
"CCC[C@@H](C)N1C[C@H](C(=O)Nc2cccc(F)c2)CC1=O
",2.8013,0.901194779403,2.7818759678158944
"COc1cc(F)cc(C[NH2+]Cc2cccc(-n3cccn3)c2)c1
",2.2836,0.7601635993070001,3.0456212884732596
"COc1ccc(CC(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1
",4.2821,0.650171310153,2.0030588033929746
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCCC[C@@H]2C)c1
",3.024,0.875998948186,2.7927860205841064
"Cc1cc(F)ccc1NC(=O)N1CCC[C@H]1CN1C[C@H](C)O[C@H](C)C1
",3.23962,0.896639514302,3.2149156197736017
"Cc1cccc(OCCSc2nc(C)cc(C)c2C#N)c1
",4.04964,0.594411907668,2.2084480532874498
"CC[C@H]1CC[NH+](Cc2c(C)nn(CCC(=O)OC)c2C)C1
",0.87784,0.8046146690129999,4.379344933333133
"COc1ccc2c(c1)OC[C@H](C(=O)Nc1nc(-c3cccs3)ns1)C2
",3.465,0.7417010159049999,2.9845387117324598
"N#Cc1cc(F)ccc1N[C@@H](CO)c1ccc(Cl)c(F)c1
",3.635380000000001,0.8828325212170001,2.7508535879032507
"C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(Cl)c1
",3.7933,0.6438194004469999,2.279040646090994
"CSC[C@@](C)(O)CNS(=O)(=O)c1ccc2c(c1)OCCO2
",0.8501,0.815390593721,3.080709556073012
"O=C1CCCC[C@H]1[C@@H]1CCCN1CC(F)(F)F
",2.7724,0.745359519681,3.2397385646438863
"CC(C)n1nccc1NC(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1
",3.4392,0.691703925667,2.896680585331044
"[NH3+][C@H]1CCC[C@H]([NH2+]Cc2ccccc2)C1
",0.3031,0.7311421903409999,4.70427898198219
"CCCc1ccc(S(=O)(=O)N2CCC[C@@H](N3CCCC3=O)C2)cc1
",2.4146,0.819417404301,2.5840245626921843
"CCOc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
",2.199,0.842350533021,2.6297638173122664
"CN[C@@H]1C(=O)Nc2cc(SC[C@H](O)CO)ccc21
",0.3445,0.592266375198,3.4683202402191413
"COc1ccc(F)cc1NC(=O)c1cccc(OC[C@H]2CCCO2)c1
",3.6444,0.845461558799,2.3412773840190777
"[NH3+][C@H]1C=C[C@H](C(=O)N2CCc3ccc(O)cc3C2)C1
",0.4635,0.734502202018,3.993247603905588
"C[NH2+][C@H]1CC[C@@H]([NH+]2CCC(C)(C)CC2)C1
",-0.1944,0.653604240852,6.1602966143498215
"CCCNC(=O)[C@@H]1CCCN(c2[nH+]cccc2-c2noc(C3CCC3)n2)C1
",2.5608,0.84278355704,3.6760615771360783
"C[C@H]1CC(C(=O)OC[C@@H]2CC(=O)N(Cc3ccccc3)C2)C[C@H](C)O1
",2.7819,0.765641088616,3.3798123075928244
"CCC[C@H]1CN(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CCO1
",3.738,0.900992550991,2.8976970789227554
"O=C1c2cccnc2[C@@H](Nc2cc(Cl)ccc2Cl)N1Cc1cccs1
",5.2166,0.64005188836,2.9365235378652317
"CC(=O)N1CC[C@@H]([NH2+]C2Cc3ccccc3C2)C1
",0.338,0.819383240103,3.837779147798848
"Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccco4)ccc3C2=O)cc1
",4.42342,0.381733409234,2.2959033356175085
"C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H](C)c1ccc(C)c(F)c1
",4.4646,0.747243735721,2.7761633296137878
"C[C@H](CNC(=O)C(C)(C)NC(=O)Nc1ccccc1)CN1CC[NH+](C)CC1
",0.1693,0.561887819417,3.7369994942958416
"CC[C@@H](C)C[NH2+][C@H](C)c1ccc(-c2cncnc2)cc1
",2.8141,0.871010870483,3.8219015003069208
"CCOc1ccc(-c2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
",4.4783,0.622172640178,1.8455357520478104
"O=C(OCCNc1ncccn1)c1ccc(Br)cc1F
",2.6471,0.667338272941,2.156012151666742
"Cn1ncc2c1CCC[C@@H]2NC(=O)NC[C@H](O)c1ccco1
",1.4233,0.804537393974,3.3579615780073877
"C[C@H](Sc1nnc(-c2ccco2)n1N)C(=O)N[C@H](C)c1ccccc1
",2.6099,0.518104666274,2.9573866246183846
"CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1
",3.0296,0.854719414355,1.8094562564903176
"Nc1scc[n+]1CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
",1.8181,0.5138002700500001,2.7157364946921354
"CCCCC1CCC(CO)(Cc2nc(C)c(C)s2)CC1
",4.6615400000000005,0.790898704847,2.7832935426441843
"COc1ccc(C[NH+]2CCC[C@@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)c(OC)c1OC
",3.7184,0.568602748792,4.012898906766528
"CC(C)CNC(=O)N1CCC[C@H](C(=O)N[C@H](Cc2ccccc2)C2CC2)C1
",3.2015,0.761554495491,2.930956403595612
"CC(=O)c1ccc(NC(=O)CNC(=O)CC2CCCC2)cc1C
",2.83262,0.786973424636,2.0011549172046035
"O=C(C1CCCC1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
",1.9553,0.921767848934,2.2157741226713377
"C[C@H]1CCc2c(sc3nc(CCN4CCN(S(=O)(=O)c5ccccc5F)CC4)nc(N)c23)C1
",3.0864,0.5849343451829999,3.0553887971685434
"O=C(c1nc(C2CC2)n2ccccc12)N1CCS[C@H]2CCCC[C@@H]21
",3.7119,0.812060158621,3.5651547610743863
"COc1cccc(-c2nc3n(n2)C(=O)C[C@@H](c2cccc(F)c2)S3)c1
",3.9701,0.686851566464,2.9722600763267693
"Cc1ccc([C@@H](C)NS(=O)(=O)c2cnc(Cl)nc2)cc1F
",2.61702,0.872518917458,2.7476819140235906
"CCn1c(=O)c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2ccccc21
",2.6978,0.66919868438,2.0506945918508954
"Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2
",3.3081,0.6855148920819999,3.7553846465021232
"CC(C)[C@H](NC(=O)[C@@H]1COc2ccc(F)cc2C1)C(N)=O
",1.0029,0.881283585515,2.9394439002464403
"CC(=O)Nc1ccc(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
",4.9213,0.6513926235849999,2.407488086360216
"O=C(NC[C@H]1CCCO1)C1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1
",1.6753,0.787415216842,3.7705415202698687
"CCN(Cc1ccccc1Cl)C(=O)NCc1cc[nH+]c(N(C)C)c1
",2.9518,0.8648515803389999,3.1493329188005816
"CCOc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)cc1
",2.1053,0.8348262482179999,4.1585567366858545
"CCc1c(C(=O)COc2ccc(C(N)=O)cc2)[nH]c(C)c1C(C)=O
",2.44872,0.7617018256360001,2.2628216797296647
"Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",3.22202,0.757315669605,2.2191583942704534
"COCCOCCNC(=O)N1C[C@H](C)O[C@@H](C)C1
",0.4682,0.719776776372,2.9971023940652937
"CCOc1ccc2c(c1)C[NH+](Cc1cc[nH]c1)CC2
",1.5546,0.8627986876549999,4.1566094320262925
"CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc2ccccc2c1
",1.6052,0.8692956684759999,2.6452657532175827
"O=C(c1cccc(-n2cccn2)n1)N1CCCC1
",1.5033,0.809313095452,2.147434874467967
"COc1ccc(F)c(NC(=O)COc2cccc(Cl)c2C)c1
",3.81362,0.8818131144920001,1.810750343315384
"N#Cc1ccnc(SC[C@H]2CCC[NH2+]C2)c1
",1.01878,0.8055042080789999,4.292829942339703
"Cc1cc(Oc2ncccn2)ccc1NC(=O)N[C@@H](C)C(C)(C)C
",4.13342,0.8505953290199999,2.7798239867974885
"CN(Cc1ccc(Cl)cc1)C(=O)NCc1ccccc1C[NH+](C)C
",2.3261,0.828313262113,2.7619836650692378
"O=C(Nc1cc(F)c(F)cc1Cl)c1cc(=O)c2ccccc2o1
",3.9769,0.695599874411,2.0664633306661404
"CCn1cc(NC(=O)C2CCN(C(=O)c3ccn(-c4ccc(F)cc4)n3)CC2)cn1
",2.7187,0.697589161554,2.348147735779337
"Cc1nc([C@H]2CN(Cc3c[nH+]cn3C)CCO2)cc(N2CCCC2)n1
",1.11132,0.84313536123,3.987717215420553
"CN(CC(F)(F)F)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-0.8876,0.756782707668,3.3272878162363657
"C[NH2+][C@H](C)c1ccn(Cc2nc3ccsc3c(=O)[nH]2)c1
",1.0886,0.7647483200759999,4.141536275217678
"C[C@@H](C(=O)N(CCC#N)CCC#N)n1cccn1
",1.10006,0.760453142791,3.2518615738343506
"CCOc1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1
",2.85086,0.635791734498,2.4845469728032783
"Cc1cc(N(C)C)ccc1NC(=O)C#Cc1ccccc1
",3.0512200000000003,0.8464989178360001,2.1961789528963163
"CC[NH+]1CCCN(C(=O)c2cccc(OCc3cn4cc(C)ccc4n3)c2)CC1
",1.97242,0.725078691716,3.675887223209816
"CCCCn1c(=O)[nH]c(=O)c2c1nc(C[NH+]1CCC(C)(C)C1)n2CC
",0.5211,0.8148968412790001,4.154098119805031
"COCCN1CC[NH+]([C@@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)CC1
",2.4252,0.446503134116,4.0391790864192965
"C[C@H](CC#N)Sc1ccccc1NC(=O)CSc1n[nH]c(N)n1
",2.51198,0.656460014932,3.104014678212719
"CC(C)CCC(=O)c1cncc(Br)c1
",3.463,0.755297352946,2.216073298242746
"COc1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1OC
",2.6998,0.8865549806799999,1.6675426575892196
"CCCNc1ncnc2c1cnn2-c1ccccc1
",2.6374,0.773629778589,2.031190701766276
"CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C[NH+]1CCC[C@@H](CO)C1
",1.0429,0.64993157219,4.076368755651021
"N#C[C@@H](CC(=O)N1CCCCC1)NC1CC1
",1.03318,0.7818237602150001,2.851396161652307
"Cc1cccc(-c2nc(CNC(=O)c3cccnc3)cs2)c1
",3.44352,0.786036160914,1.9912546071867592
"CC(C)Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1
",1.4107,0.8467683304770001,2.5112463644198666
"C[C@@H](C(=O)NC(C)(C)C)N(C(=O)[C@H]1COc2ccccc2O1)c1cnc2ccccc2c1
",3.711,0.659439780511,3.3287342489308536
"[NH3+][C@@H]1CCC[C@H]1OCCc1ccccc1
",1.4087,0.80251448189,3.4119041568073656
"CC[C@@H](C)CN(C)c1cccc(Cl)c1/C=C/C(=O)[O-]
",2.5854,0.75057352217,3.40771853028098
"Fc1ccc(OCc2cc(Cl)ccn2)cc1F
",3.5922,0.8153058113959999,1.9867329279944013
"CCn1cc(C(=O)NCc2cccc(OCC#N)c2)cn1
",1.73538,0.8824478208069999,2.1864528512013996
"OC[C@@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1
",2.8802,0.817157440933,2.5825862669837893
"CC[C@@H](C)NC(=O)CCNC(=O)NC1CCN(C(=O)c2ccoc2)CC1
",1.4882,0.688377460879,2.7641245519530937
"C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc(Cl)c(=O)[nH]c1=O
",0.9795,0.8969728864669999,3.2343426609007144
"CCc1cc(=O)n(CC(=O)Nc2ccc(OC)cc2OC)c(-c2cccc(F)c2)n1
",3.2677,0.634640092566,2.210218538232697
"COC(C)(C)CNC(=O)N1CCOC[C@@H]1C1CC1
",1.2318,0.8326993726559999,3.263386942751147
"COc1cc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)ccc1O[C@H](C)c1ccccc1
",5.81109,0.428016108531,3.1212294111518912
"Cc1ccccc1OCC#CCNC(=O)c1cccc([N+](=O)[O-])c1C
",3.0238400000000003,0.510436313417,2.309470137275543
"Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)Cc2coc3cc4c(cc23)CCC4)c1
",3.1755400000000003,0.560033211202,2.472844530475749
"c1ccc(-c2noc(C3CC[NH+](CCc4c[nH]c5ccccc45)CC3)n2)cc1
",3.2229,0.555947654193,3.2070234787285967
"CONC(=O)CSc1ccccc1C
",1.76472,0.6134771161029999,2.091610763206932
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
",2.9415,0.7644269798100001,3.8709893852385417
"C[C@@H]1CN(c2cnc(C[NH3+])cn2)C[C@@H]1C
",0.3107,0.776648629359,4.144847163800373
"C=CCn1c([C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)n[nH]c1=S
",3.75739,0.65601765099,2.9144970450766237
"CSc1nc2nnc(-c3ccnc(N4CCc5ccccc54)n3)c(C)n2n1
",2.70082,0.5024323516520001,2.7981610153920613
"CN(CC1(O)CCCC1)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.3398,0.884157842223,2.8071800273854333
"C[C@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
",3.1739,0.741027677651,3.3744544737433033
"Cc1nc([C@H]([NH3+])C2CC2)no1
",0.07102,0.673085417237,4.22582186875505
"COc1ccc(C2(CNC(=O)c3c(C)cc(C)[nH]c3=O)CCOCC2)cc1
",2.47854,0.846630769031,2.502685476008061
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1C
",1.80628,0.926891191111,2.2035201741628843
"CC[C@H](CO)NC(=O)NCc1ccc(C[NH+]2CCCC[C@@H]2C)cc1
",1.214,0.612954786294,4.1887518417563365
"CCCCn1nc(C)c(/C=C/C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c1Cl
",3.18626,0.552116353515,2.726967336801531
"O=C(Nc1ccc(Br)cn1)c1csc(-c2ccc3c(c2)OCO3)n1
",3.9486,0.691511091498,2.2855013754185887
"O=C(CSC1=NCCS1)Nc1ccc(C(F)(F)F)cc1
",3.4799,0.90652491144,2.3429734876991297
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)NCc1cccc(C(=O)NC)c1
",2.6851,0.695581926743,3.6911472239350966
"C[C@@H]1OCC[C@@H]1C(=O)NC1CC[NH+]([C@@H](C)c2ccncc2)CC1
",0.7311,0.8752227259569999,4.706226334392969
"COC(=O)COc1ccc(C(C)=O)cc1
",1.4409999999999998,0.5602663378239999,1.5392130437570124
"CC1(C)[C@@H]2C=C(CCOC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C2
",4.1341,0.340789866867,4.063637334120592
"CN(C(=O)OC(C)(C)C)c1cc2ncc(Br)cc2o1
",3.9616,0.7680366511740001,2.8105955498593587
"Cc1c(NC(=O)[C@@]2(C)CC2(Br)Br)c(=O)n(-c2ccccc2)n1C
",3.31902,0.727718817929,3.0045644075754123
"CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C
",-0.4422,0.738171750039,2.878678953393525
"Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)o1
",4.848,0.276779435277,2.3493401351964387
"CC1(C)Cc2ccc(C(=O)NCc3nnc4n3CCCC4)c(O)c2O1
",1.9635,0.894882212191,2.7176627204670005
"Cc1ccccc1OCCNC(=O)N1CCC[C@@H]([NH+]2CCCC2)C1
",1.22652,0.806390326309,3.784201149634652
"CCOc1cccc([C@@H](N)[C@@]2([NH+](C)C)CCC[C@H](C)C2)c1
",2.1785,0.875441645146,4.235911831236404
"Cc1cc(C)c(C(=O)N[C@H]2CCCN(c3ccccc3F)C2=O)o1
",2.9609400000000003,0.932014774446,2.823090869168849
"C[C@H]1CN(Cc2nc(N)nc(N(C)C)n2)C(C)(C)CO1
",0.5191,0.881284745545,3.4843650201569503
"O=C(CCNC(=O)C1CCCC1)Nc1c[nH]ccc1=O
",1.0099,0.760319256623,2.298418629399535
"COC(=O)c1cccc(CSc2ccc(Cl)nn2)c1
",3.2089,0.6303394939670001,2.1105284307040044
"Cc1cccc(CC(=O)NCC2CC[NH+](CC(=O)NC(C)(C)C)CC2)c1
",0.8633200000000001,0.715687666267,3.311742951002122
"C[C@@H](Sc1ncc[nH]1)C(=O)NC12CC3CC(CC(C3)C1)C2
",2.9753,0.832605619336,4.329795701138348
"CCOc1ccc(C2=CCN(Cc3nncn3C)CC2)cc1
",2.5031,0.8494316900740001,2.398861578340604
"COC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@@H]1c1cccc(OC)c1
",2.3522,0.775527188425,2.7149880737164214
"CC(C)C(=O)OC[C@@H]1CCCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1
",0.3759,0.8053146517700001,3.1897364607080467
"Cc1ncc(C(=O)NCc2scnc2-c2ccccc2)c(=O)[nH]1
",2.1318200000000003,0.7714902110899999,2.4302698429039045
"C[C@H]([NH2+]CCNc1nccc(C(F)(F)F)n1)c1ccc2[nH]c(=O)[nH]c2c1
",1.4015,0.499838643327,3.8656524760837567
"COc1sc(CN2CCCN(c3cccnn3)CC2)cc1Br
",3.0215,0.8032974815430001,2.7519211937252184
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1
",5.094119999999998,0.491316324179,2.555469633546238
"O=C(CSc1ccccc1Cl)NCc1ccc2c(c1)OCCO2
",3.5197,0.8196389035070001,2.002421058852136
"C[NH2+][C@]1(C(N)=O)CCC[C@@H](Sc2nccs2)C1
",0.5951,0.8584931845360001,4.752202742221627
"COC(=O)c1ccc(Oc2ncnc(NNC(=O)c3ccc(C)cc3)c2N)cc1
",2.70302,0.4287201718150001,2.1847091991947725
"Cc1cccc(/C=N/NC(=O)c2ccccc2-n2cccc2)c1
",3.54962,0.567434919402,2.100028177107013
"O=C(NCCc1nc(-c2ccccn2)cs1)c1nccn2ccnc12
",2.2203,0.598036781798,2.6312254565508635
"COc1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1OC
",3.2302,0.6452842500399999,1.803752141305864
"Cc1ncccc1N1C(=O)[C@H](CC(C)C)NC(=O)[C@H]1C
",1.65602,0.919756901143,3.2970708660289185
"COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N1CC2
",2.3994,0.760212307344,3.1676487771208928
"O=C(c1ccc(-n2cccc2)nc1)N(CC(F)F)c1cccc(Cl)c1
",4.4376,0.644589471652,2.5824950064908343
"O=C(Cc1ccc(Cl)cc1)N1CCC[C@@H]1c1cccs1
",4.3077,0.793100462142,2.39671303076703
"Cc1csc(CCNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)n1
",-0.8967799999999999,0.7160137498389999,3.745492254083417
"O=C(COc1ccc2c(c1)OCO2)N1CC[C@H](Cc2ccc(CO)cc2)C1
",2.3776,0.847292413896,2.6083367250650724
"CC(=O)N1CCCC[C@H]1CC(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1
",0.9566,0.780828765634,3.5377586290866536
"[NH3+][C@@H]1C=C[C@H](C(=O)N(CC(=O)[O-])c2ccccc2)C1
",-1.0439,0.737070496867,4.392943104631277
"CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3F)on2)c1
",3.1045,0.7044498776000001,2.1098313861970635
"Cc1ccc(C)c(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)c1
",3.38864,0.706901798262,2.1400084915426625
"COCC[NH+]1CCCN(C(=O)Cn2nc(C)cc2C)CC1
",-0.73646,0.8135540622149999,4.051583979487121
"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CCC[C@@H]1CO
",0.4678,0.693385064382,3.7473923463668486
"CC(C)CS(=O)(=O)CC(=O)NCC[NH+]1CCC(C)CC1
",-0.5118,0.691976455851,3.955551692827335
"CC[NH+](C)C[C@H]1CCN(CC(=O)NCc2ccc(Cl)cc2)C1
",0.8127,0.7912753021340001,3.5726746230268853
"COC(=O)CCCCNC(=O)N1CCC(c2nc(C)no2)CC1
",1.61032,0.6359582294039999,2.3405494771158466
"CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cscn1)CC2
",2.6672,0.716194157095,2.8747505772226365
"COc1ccccc1CN1CCN2C(=O)[C@@H](C)NC(=O)[C@H]2C1
",0.2263,0.8892944125319999,2.9428599828283737
"CC[C@H](C)[C@H](C)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",0.7238,0.672933075599,4.707120432499943
"O=C(NCCC[NH2+]C1CCCCC1)Nc1cnn(-c2ccccc2F)c1
",2.4191,0.663498533936,3.149123619018316
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)C(=O)Nc2c(F)cccc2F)C1
",1.3753,0.8052274673,3.166466020584106
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@H]1CCCC[C@@H]1CO
",2.89854,0.7254432288889999,2.988309837004307
"CC[C@](C)([C@@H](N)Cc1cc(Cl)ccc1Cl)[NH+]1CCCCC1
",3.1007,0.843068210949,4.429014429354355
"Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCN(C=O)CC3)n2)n1
",-0.65356,0.716581572295,2.656943324088729
"C[C@@H]1C[NH+](Cc2c[nH]nc2C(C)(C)C)C[C@H]1C
",1.3779,0.807388167995,5.280920760616277
"CC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)[C@H](C)c1nn(CC)c(=O)c2ccccc12
",2.8248,0.468455631974,3.3771627827022668
"CCC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc([N-]S(=O)(=O)CC)cc2)C1
",1.8139,0.721542585608,4.0667225928857285
"O=C(NCc1cccs1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
",3.0708,0.922658798015,2.4763912632709517
"Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N(c3ccccc3)C2=O)cc1
",6.12506,0.252792441666,2.431443690181826
"O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)NC1CCCC1
",3.651,0.802213302691,2.3158417326968515
"CC[C@H](C)N(C)C(=O)NCc1ccccc1Cn1cccn1
",2.8713,0.8846997754100001,2.7220817630937084
"Cc1ccc([C@]2(C[NH2+]C(C)(C)C)CC[C@H]2C)cc1
",3.02462,0.8348861001860001,4.0005779796225935
"Cc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)o1
",4.08982,0.755255538224,1.953788056997503
"CSCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1
",1.5126,0.921736865456,2.861217272145762
"Cc1ccccc1CN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCO
",3.73002,0.456707250063,3.492779382743395
"N#C[C@@]1([C@H](O)C2CCCCCC2)CCc2ccccc21
",3.72548,0.8077944362620001,3.521015782032455
"CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
",5.3834,0.431531613287,2.916481616317478
"CC[C@](C)(C(=O)c1ccoc1)[NH+]1CCCC1
",1.3097,0.7882586938989999,4.796903853959998
"NC(=O)[C@@H]1Cc2ccccc2N1Cc1nnc(-c2ccccc2Br)o1
",2.9157,0.723153205027,2.8661773840190765
"CC[C@H](CO)N1CC[NH+](Cc2ccc(NC(C)=O)cc2)CC1
",0.1164,0.718029098941,3.9117723338133112
"C[C@H](c1ccccn1)[NH+](C)CC(=O)N(C)Cc1ccccc1
",1.3159,0.8829447861570001,3.6114505535479773
"CNS(=O)(=O)CC(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",-0.9282,0.63544819196,4.100982259371623
"Cc1ccc(CC(=O)NCc2n[nH]c(=S)n2C(C)C)cn1
",2.08391,0.832898927843,2.5893086071695706
"CS[C@@H]1CC[C@H](NC(=O)C2CC[NH+](C)CC2)C1
",0.3114,0.780568045749,4.697213319144704
"CCCCN(CC[NH3+])C(=O)c1cc(C(F)(F)F)ccc1F
",2.3287,0.806751170242,2.770967246805796
"C/[NH+]=C(/NCCCc1cccc(Br)c1)NC1CC1
",0.7897,0.434296529393,2.9913611273493803
"C[C@@H](NC(=O)N1CCC[C@H](CO)C1)C(C)(C)C[NH+](C)C
",-0.0405,0.683763122082,4.245039274350157
"Cc1ccc(CN2CCN(c3nccnc3C#N)C[C@@H]2C)cc1[N+](=O)[O-]
",2.2756,0.61574700869,3.0261620651248533
"O=C(c1cc(C(F)(F)F)n[nH]1)N1CCC(Cn2cc(C3CC3)nn2)CC1
",2.4498,0.8986825965,2.9047466654383705
"CC(C)N[C@]1(C#N)CCC[C@H]1CCO[C@@H]1CCC[C@H](C)C1
",4.03228,0.774580318855,4.233307954988692
"CC[C@H]1CN(C(=O)c2ccc(C#N)c(C)n2)CC[C@H]1c1ccccc1
",3.9176,0.826766442716,3.0900347286270535
"C[C@@H]1OCC[C@@H]1[NH2+][C@@H](C)[C@@H](C)c1nc2ccccc2s1
",2.5291,0.938395774441,4.485396530140095
"Cc1ccccc1CCNC(=O)N[C@@H](CO)c1ccccc1
",2.57032,0.765617873019,2.2909429116226008
"CC(C)CCNC(=O)c1cc(Cl)sc1Cl
",3.8308,0.85369924023,2.223705426496224
"C[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCC(=O)N(C)C2)CC[NH+]1Cc1ccccc1
",0.5424,0.7491447093970001,4.420286293804177
"Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Br
",3.44302,0.818671566152,2.2142190998969102
"Cc1ccc(OC(F)F)c(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)c1
",1.85842,0.8259429364759999,4.5320809421559085
"CCCOCC(=O)NC1(c2ccc(F)cc2F)CCOCC1
",2.5133,0.819922891184,2.594267029643333
"O=C(NC(=S)Nc1ccccn1)c1ccccc1[N+](=O)[O-]
",2.1166,0.513825383593,2.0269695656733693
"C[C@H]1[C@H](C(=O)[O-])[C@H](C)CC(=O)N1C1C(C)(C)C1(C)C
",1.044,0.760413028468,4.425627916787129
"O=S(=O)(NCC1(c2cccs2)CC1)c1ccccc1Br
",3.5207,0.852973053174,2.4429550811057226
"O=C(Cc1ccn[nH]1)Nc1cnc(-c2ccccc2)s1
",2.7144,0.76988678809,2.5439791591463266
"Cc1nc(CC(=O)N[C@@H](c2ccccc2)c2nnc(N)s2)cs1
",2.33352,0.740958800838,2.8796799068302565
"O=C(Nc1ccn(-c2ccccc2)n1)c1cnns1
",1.9761,0.7944078720190001,2.3854025149530886
"CCCOc1cccc([C@@H]2NC(=O)[C@@H]3COCCN32)c1
",1.3046,0.910671765998,3.2768842170457186
"O=C(Cc1noc2ccccc12)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",4.8416,0.665388805554,3.149248512736041
"CN(CC(F)(F)F)C(=O)CNC(=O)N1CCC[C@@H]1CC(C)(C)C
",2.6173,0.854691582289,3.1374866900470386
"C[C@H]1C[C@@H]([NH2+]CC2CCC2)CC(C)(C)C1
",2.5647,0.735531202336,4.568453355169979
"N#CC1(NC(=O)CSc2ccccn2)CCCCCC1
",2.90648,0.677700707571,2.4051439121023126
"CS(=O)(=O)CCCNC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.5851,0.479013822015,4.0028059749463125
"COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccccc1OCC1CC1
",2.9386,0.778270922841,2.890735310524935
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)NCc2c(F)c(F)cc(F)c2F)C1
",1.1078,0.567913696434,4.176746125662598
"C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)c2ccccc2[N+](=O)[O-])C1
",2.5856,0.594028245965,3.838893449444903
"CC1CC[NH+](Cc2csc(NC(=O)C[NH+]3CCC[C@@H](C)C3)n2)CC1
",0.2112,0.727274284205,5.4055164142038645
"Nc1ccc(OC[C@@H]2CCCCO2)cc1
",2.2167,0.7748807020280001,2.2939652107022948
"COC(=O)[C@@H]1CS(=O)(=O)[C@H]2CCC(C)(C)[C@H]2N1
",0.1032,0.69609523564,4.5090327236792715
"COc1ccc2c(c1)O[C@@](O)(C(F)(F)F)CC2=O
",1.9113,0.8445862302339999,3.0800954199881967
"COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
",2.2196,0.714148338614,2.3415987812741523
"CC(C)[NH+](C)CC(=O)Nc1ccnn1Cc1ccc(Br)cc1
",1.5555,0.8228833159110001,3.525778761019104
"COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](C)NC(=O)C1CCCCC1
",3.017,0.565200491102,2.5181806373060955
"Cc1cccc(C)c1OCCC(=O)N[C@H](C(N)=O)C(C)(C)C
",2.08854,0.8475911794329999,2.6517831920318464
"COc1ccc(CC(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc1
",3.0808,0.78191221882,2.4064935297988
"Cn1c(=O)c2c(ncn2CCN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O
",-0.7216,0.609554735208,2.6690012217132817
"Nc1ccc2c(c1)CC[C@H]2NC(=O)c1cc(Cl)cc(Cl)c1
",3.9929,0.7929106555500001,2.5733122715340566
"NNc1cc(COCC2CCCC2)ccc1[N+](=O)[O-]
",2.5872,0.46724574525,2.291536123011697
"CC(=O)NCCc1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1
",4.2948,0.72153140795,1.8983404962977095
"Cc1sc2nc(SCC(=O)N3CCCCCC3)n(-c3ccccc3)c(=O)c2c1C
",4.55874,0.4325438321190001,2.2221086657288254
"CO[C@H]1CCCN(c2cc(-c3nc(C)no3)cc[nH+]2)C1
",1.47432,0.856817151723,4.008629741642361
"CNC(=O)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
",2.194,0.8030020997149999,2.426437145441632
"C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@H](c2ccccc2)O1
",1.9771,0.926774378813,2.9579264131722236
"Cc1ccc([C@@](O)(CC(=O)N[C@@H]2CCCC[C@@H]2O)C(F)(F)F)o1
",2.14772,0.7900542255230001,3.6478275525296735
"N#CCc1ccc(NC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
",2.98258,0.646762814403,1.934360838062592
"C=CCn1c(=O)oc2ccc(C(=O)Nc3cccnc3)cc21
",2.4278,0.749787942401,2.245747533010933
"O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCC[NH2+]1
",3.7045,0.732817730921,3.685278558306924
"COC[C@@H]1CCN(C(=O)N[C@H]2CCCCC[C@@H]2C(=O)[O-])C1
",0.3631,0.7767304600139999,3.634321209467759
"O=C(c1ccc2cc[nH]c2c1)N1CCc2cc(F)ccc2C1
",3.5055,0.7157332741050001,2.1588687898790635
"C[C@H](OC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C1CC1
",1.8681,0.464373513867,3.4044941682900305
"CCS(=O)(=O)NC1CCN(C(=O)[C@@H]2COc3ccc(F)cc3C2)CC1
",1.3071,0.876848205436,2.889647713689408
"CNC(=O)C[NH+]1CCCN(CCCCC[NH3+])CC1
",-2.2648,0.478485353652,4.807754696006295
"CC(=O)Nc1ccc(/N=C2\C(=O)N(c3ccc(NC(C)=O)cc3)[C@H](c3ccccc3)[C@H]2CC(=O)[O-])cc1
",3.2202,0.509542903328,3.567124007367632
"O=[N+]([O-])c1ccc(C[NH+]2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)o1
",2.0974,0.651308666923,4.547464735874892
"C[NH2+]Cc1cncc(N(C)[C@H](C)c2cccc(Cl)c2)n1
",2.0206,0.9211401621,3.7306419432338735
"COC(=O)C1CCN(C(=O)NCCCc2c(C)noc2C)CC1
",1.8186400000000005,0.664321562182,2.2785236672046043
"Cc1cccc(NC(=O)C(=O)NCCCCc2ccccc2)c1C
",3.38104,0.619736795437,1.7794970573836828
"C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
",3.4676,0.534955365199,4.471686657282597
"C[C@@H](CNC(=O)c1csc2c1CCCC2)c1ccccc1
",4.1604,0.867140372609,2.5615948628521568
"C[C@@H](NC(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)N1CCCC[C@H]1C
",1.7334,0.786275015635,3.4307969564660743
"C[NH+](CCNc1c(Cl)cccc1C#N)C1CC1
",1.3006799999999998,0.8365965418119999,4.1436835643802095
"COc1ccc(C[NH2+]C2CC2)cc1C[NH+]1C[C@@H](C)[C@H](C)C1
",0.5917,0.8041048656550001,5.182490520708939
"CC1CC[NH+](CCCCNS(=O)(=O)N2CCC[C@H](C)C2)CC1
",0.6477,0.6848989979860001,4.1676782891482995
"CCc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1
",4.5188,0.610971446124,1.6369032711583902
"CSc1nc(N2CC[NH+](CC(N)=O)CC2)c2c3c(sc2n1)CCCC3
",0.4822,0.610126592551,3.7490166207920272
"CC(C)(CNC(=O)[C@@]1(C)CCCc2ccccc21)c1ccncc1
",3.7696,0.903278476818,3.0960186803392404
"CCC[NH2+][C@@H](c1cccc(Cl)c1)[C@]1(C)CCCO1
",2.9236,0.865437344939,4.32158241216484
"CC[C@@H](NC(=O)c1cc2cc(F)ccc2o1)c1c(C)nn(C)c1C
",3.80334,0.767630768377,2.9230687420422434
"Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1
",3.89732,0.615427222311,1.922138411880297
"C[C@H](SCc1ccccc1)C(=O)O[C@@H](C)c1nccs1
",4.0692,0.7263963091560001,3.082487735124736
"Cc1ccc(OCC(=O)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)cc1C
",2.09344,0.684981670732,3.0589801942353123
"O=C1CCC[C@@H]2[C@@H](C(F)(F)F)CCCN12
",2.3398,0.615159892876,3.3917768073275765
"C[S@@](=O)c1ccc(CNC(=O)C(=O)Nc2ccc(F)c(F)c2)cc1
",1.9571,0.8308350331450001,2.61262328749679
"C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H](C)Cc1ccccc1F
",4.02618,0.7384637507709999,2.781625711067951
"O=C([O-])CCCC[NH+]1CC2(CCOCC2)C1
",-1.3981,0.621825096613,4.918608469344614
"c1ccc2c(c1)CCN([C@H]1CCC[NH+](Cc3ccc4nsnc4c3)C1)C2
",2.2969,0.774537668338,4.198812173513371
"COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(C(C)C)C4)C2=O)c1
",4.18872,0.695425396516,2.847740135196439
"O=C(CSc1nnc(COc2ccccc2)o1)N1CCCCC1
",2.7532,0.753187757853,2.0607372842860503
"O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](O)c1cccc2ccccc12
",2.9961,0.537594742715,2.7707805120473203
"CN(C(=O)[C@@H]1CCCN(c2cnccn2)C1)C1C2CC3CC(C2)CC1C3
",2.9761,0.829025499113,4.30803029918026
"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cnn(Cc3ccccc3)c2)NC(=S)N1
",4.0163,0.507060598391,2.82669946501712
"CC[NH2+][C@H](C)c1ccccc1Sc1nc(C)cc(=O)[nH]1
",1.87382,0.831734374022,3.874698811365741
"CC1([C@H](O)c2cnn(-c3ccccc3)c2)CCCC1
",3.486,0.892349750829,2.9862149515068133
"Cc1ccc(Cl)c(OC(=O)CN(C)C(=O)c2ccccc2)c1
",3.32602,0.630108500199,1.9034128906041587
"O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(Cl)cc1
",4.1163,0.702708536322,2.0057710014468526
"CC[C@H]1CCC[C@](C[NH3+])([C@H](O)CCSC)C1
",1.9289,0.756536923036,4.462749722082154
"COc1ccc(CCC(=O)Oc2ccc(F)cc2)cc1OC
",3.3811,0.594261145974,1.7002298087996586
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CC(=O)N2[C@@H](C)CCC[C@@H]2C)C1
",1.27,0.7941085704899999,4.821819910585452
"CCC[C@H](C(=O)OCC)c1nc2ccc(F)cc2[nH]1
",3.1488,0.832333088283,2.796932565967824
"C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1
",4.5346,0.306627541897,2.7127010416031356
"C[C@@H]1CCC2=C(C1)[C@H]([C@@H]1NC(c3ccccc3Cl)=NO1)N=N2
",3.856,0.871778020405,4.479658104794705
"Cc1nc(CCCN(CCO)c2ccc(Br)cc2)cs1
",3.64552,0.802106114567,2.31897409498658
"CC(C)[C@@](C)(C#N)NC(=O)CN1CCCSc2ccccc21
",3.04328,0.916655895402,3.003177247778247
"CCCc1cc(NC(=O)c2ccc(S[C@H]3CCOC3=O)cc2)n(C)n1
",3.0325,0.793865921837,3.002743906229261
"COc1cccc(-c2cnc(CNc3ccc(O[C@H]4CCOC4)cc3)o2)c1
",4.13,0.652321605331,2.7603467250650735
"CC(C)COc1ncccc1C(=O)N(C)Cc1nc2c(s1)CCCC2
",3.7239,0.766220384898,2.577420683630596
"CC(C)C[C@@H]1COCCN1C(=O)/C=C/c1cc2cnn(C(C)C)c2[nH]c1=O
",2.5922,0.816178263977,3.6029262635266095
"Cc1ccc(C(=O)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1C
",3.734280000000001,0.732844971435,2.1234756433098148
"C[C@H](C[NH+](C)[C@H](C)CN1CCOCC1)c1ccccc1
",1.0255,0.8477732923669999,3.9327583744771175
"COC(=O)[C@@H]1C([O-])=C(C)C(=O)C[C@H]1C
",0.0188,0.571383232254,3.946683092227055
"N#CCOc1cccc(CC(=O)NCCc2ccc(F)cc2F)c1
",2.76858,0.844162159143,2.0936723967502004
"Cc1c([C@@H](C)NC(=O)CCc2nc3ccccc3s2)cnn1-c1ccc(F)cc1
",4.73952,0.479142340347,2.720581708844662
"O=[N+]([O-])c1ccc(N2CCCCC[C@H]2C[C@H](O)c2ccco2)cc1
",4.0605,0.636122268383,3.1450154108593846
"CN(CC[NH+]1CCCC1)CC(=O)Nc1sccc1C#N
",0.16878,0.805933565917,3.864204864217348
"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)c(C)c1
",2.30464,0.814481602565,2.8534671517892938
"Cc1cc(C)c(CCNC(=O)COc2ccc(-c3nnco3)cc2)c(C)c1
",3.39956,0.6804854395100001,2.2923906971027552
"Cc1ccc(Cc2c(C)nc3nc(CC(=O)NC(C)C)nn3c2C)cc1
",2.70746,0.7635290744709999,2.4078660279251984
"Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCC3(c4cccc(Cl)c4)CCOCC3)C2)cc1
",4.36522,0.698775883547,2.7947808668270024
"NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1
",1.7857900000000002,0.5825116276060001,2.395467335905611
"COc1nc(NC[C@@H](O)C[NH+]2CCC(C)CC2)nc(N2CCCCCC2)n1
",0.3482,0.644105295588,4.02434205050886
"C[NH+](Cc1nc(-c2cccs2)no1)Cc1n[nH]c2c1CCCCC2
",2.005,0.6981666815340001,3.96292092366344
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.11992,0.588895424072,2.2256182924618138
"C[NH+](C)[C@H]1CCC[C@@H](NC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1
",1.958,0.781698882062,4.106841660760861
"CCN(CC)C(=O)CSc1ccc(N)cn1
",1.6243,0.800113671787,2.2967600138098714
"CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@@H]1c1ccco1
",3.4772,0.5604823553320001,3.425496073997582
"CNS(=O)(=O)[C@H]1CC[NH+](Cc2ccc(OC)c(OC(F)F)c2)C1
",0.003,0.746668278698,4.371028543245015
"COC[C@H]1CCC[NH+]1Cc1c(C#N)c(C)nn1-c1ccccc1
",1.2461,0.914609415062,4.287735636152108
"Cc1cc(=O)c(C(=O)N2CCC([C@@H](O)CCc3ccccc3)CC2)c(C)[nH]1
",2.83764,0.8462904638959999,2.8629966440934123
"CCOC(=O)c1ccc(-n2c(C)cc(/C=N\c3cccc(OC)c3)c2C)cc1
",5.0300400000000005,0.429328713582,2.214736463844746
"Cc1noc([C@H]2CCCN2C(=O)COc2cccnc2)n1
",1.51552,0.856077196029,2.775163841414578
"CCCCOc1cc2oc(=O)cc(C)c2cc1Cl
",3.93372,0.600672303895,2.0704357336842225
"C[C@@H]1CCCCN1S(=O)(=O)c1ccc(CCC(=O)[O-])cc1
",0.9322,0.822447032829,2.831887009653917
"COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2S(C)(=O)=O)c1
",2.3147,0.798278554375,3.0108844834599435
"COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C(=O)NCc3ccc(F)cc3)nn2)cc1
",1.7025,0.579444826819,4.9616577887059865
"CC1(C)CCC[C@@H]1NC(=O)C(=O)Nc1ccccc1SCCC#N
",3.3257800000000004,0.478331767696,3.1485726142893995
"C[C@H]1CCCC[C@@H]1NC(=O)CCNC(=O)OC(C)(C)C
",2.5961,0.831303064279,2.7368170198750725
"C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)Cc1ccsc1
",2.4332,0.641358173744,2.6547239867974888
"C[C@@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1cnn(-c2ccccc2)c1
",-0.5845,0.850853363027,4.622882069963195
"Cn1c(CNC(=O)c2ccccc2)cc(=O)n(C)c1=O
",0.014,0.880517324349,1.9756746765103177
"C[NH2+]C[C@@H](C)C(=O)N[C@@H](C)Cn1cccn1
",-0.7829,0.6972904960549999,4.135804128736396
"CCC[NH2+][C@@]1(C(=O)[O-])CCC[C@H](n2nc(C)c(C)c2C)C1
",0.38556,0.8716028656479999,4.73346333344482
"CC(C)COc1cncc(NC[C@H]2CCC[NH+](C)C2)n1
",0.848,0.823139033523,4.439374374800848
"O=C(Nc1nnc(C2CC2)s1)N[C@@H]1C[C@H]1c1cccc(F)c1
",3.2322,0.8949869338840001,3.1126758637216745
"CCC(=O)Nc1cccc(NCC2CC[NH2+]CC2)c1
",1.4204,0.759210353327,3.1250201323357056
"CCc1cccc(C(F)(F)F)c1
",3.2678,0.602369425563,1.5808934844847613
"C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc(Cl)cc1
",4.8105,0.329213434014,2.536467980222844
"CC[C@H](NC(=O)C[C@H]1SC(N)=NC1=O)c1nc2ccccc2[nH]1
",1.477,0.7753008554749999,3.2993462440057924
"O=C(Nc1ccc(C(=O)NC(C2CC2)C2CC2)cc1)c1ccccc1
",3.8573,0.815843821813,1.8799236088743656
"C[C@@H](CCCO)NC(=O)N[C@@H]1CC[C@@H](C)C[C@H]1C
",2.2713,0.7078310760500001,3.4168266407868426
"COCCN/C(=[NH+]/N)c1cc(C(F)(F)F)ccc1F
",-0.2186,0.184368054778,3.139620889225875
"C[C@@H]1CN(c2cc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)ncn2)C[C@@H](C)O1
",4.1278,0.550173404733,3.1295302902352877
"CCN(CC)c1ccc(-c2noc(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)n2)c[nH+]1
",1.9554,0.6263118806979999,4.0727976401652475
"C[C@@]1(CO)CCC[C@@H]1NC(=O)NCCCS(=O)(=O)c1ccccc1
",1.7007,0.654723740734,3.2653972508234435
"Cc1ccc(N2CCC[C@H](NC(=O)NCc3ccc(Cl)nc3)C2)cc1
",3.51162,0.8033992471060001,2.5332466147883093
"COc1ccc(N[C@H](C)C(=O)Nc2cccc(F)c2)cc1C
",3.58182,0.865414447094,2.2229033511830387
"CN(Cc1ncnn1C)S(=O)(=O)CCC(C)(C)C
",1.0129,0.814689169935,2.831512971000098
"O=C(COc1ccc(Cl)cc1I)N/N=C/c1cccc([N+](=O)[O-])c1
",3.3819,0.30407610045,2.2530693137489166
"C[C@H](CNC(=O)c1ccc(F)c(F)c1)CN1CC[NH+](C)CC1
",0.161,0.833599813575,3.6933058732511337
"Cc1ncsc1CN(C)C(=O)CC[C@@H](C)O
",1.57092,0.860143791406,3.016114873637994
"Cc1ccc(/N=C/C(Cl)(Cl)Cl)cc1
",4.06752,0.495879429764,2.764843266492344
"CC(=O)Nc1ccc(NC(=O)CCc2ccsc2)cc1
",3.2778,0.871829160466,1.7984996010594545
"COc1cc([C@@H]2Nc3ccc(OC(C)C)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O
",5.2342,0.412263486344,3.4225286618590056
"COC[C@@H](C)n1c(CCCC(=O)N2CCCn3nc(C)cc3C2)nc2cccnc21
",2.89882,0.593548463515,3.330639894355224
"CC[C@H](C)C(=O)CSc1nnc(-c2ccoc2C)o1
",3.34532,0.741756544437,3.1235999099446023
"CN(Cc1ccccc1F)C(=O)Cn1c(-c2cccnc2)noc1=O
",1.696,0.710427364867,2.3550963065991777
"Cc1ccc(OCC(=O)Nc2cccc(-c3ccc(CO)o3)c2)cc1
",3.76482,0.697042736444,1.9060685438689509
"CCn1nc2c(c1C(=O)Nc1ccccc1OC[C@H]1CCCCO1)CCCC2
",3.982,0.790764946083,2.9193156812480616
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)C(=O)Nc1cccc(Cl)c1
",2.1254,0.8089931126890001,2.9674436433098137
"CCCNC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1O
",1.5453,0.403684675026,1.980779652820832
"Cc1nn(Cc2ccc([N+](=O)[O-])c(F)c2)c(C)c1[C@H](C)[NH3+]
",1.89844,0.6935853999699999,3.329710977065813
"CC(C)[C@H](C(=O)[O-])n1cc(Cl)c(=O)[nH]c1=O
",-0.863,0.785088932438,3.642820777036921
"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(Br)cc3)cc2)C[C@@H](C)O1
",2.3218,0.633655406961,2.8452506356586493
"Cc1cccc([C@]2(C[NH2+]CC(C)C)CC[C@@H]2C)c1
",2.88212,0.8160412382790001,4.18522147098837
"CCn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21
",2.2575,0.8709960706479999,2.1894412736264317
"O=C(C[NH+]1[C@H]2CC[C@H](C2)[C@H]1c1nc(-c2ccccc2)no1)N1CCC1
",1.0772,0.917383559708,5.0839944547216005
"O=C(CCn1cc[nH+]c1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
",0.7979999999999999,0.904324761481,4.0519948912890085
"Cc1nc(C2CC[NH+](Cc3ccccn3)CC2)nc2c1CCC(=O)N2Cc1ccccc1F
",2.7610200000000003,0.651149955774,3.509610756936582
"C[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2ccccc2c1
",3.9325,0.7510337567730001,2.6301292521509474
"CCOC(=O)[C@@H](c1ccccc1)[NH+]1CCCCC1
",1.3596,0.824505596987,3.863679443656835
"C[C@@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21
",4.1522,0.6827861806479999,2.500536550186899
"[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-]
",-4.8079,0.40167901122,6.0044008431140234
"CN1C(=O)[C@H]2C=C(Cl)[C@@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
",1.3853,0.743448338436,4.404386159763223
"CNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CCOc2ccccc21
",3.2044,0.8845721571070001,2.581141304773629
"COc1ccccc1CC(=O)N[C@H](C)c1c(F)cccc1Cl
",3.9076,0.8764890680840001,2.3874955327719416
"CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
",2.6311,0.6888998175550001,2.164483434648732
"O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",2.84,0.568377309057,2.9087705844623297
"COc1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cn1
",1.4827,0.924634019692,3.262528851869304
"CC1=CC(=O)[C@H](n2nnc([N+](=O)[O-])n2)[C@H](c2ccccc2)C1
",1.8253,0.6365210258699999,3.742417302927629
"C[C@H](C(=O)/C=C1/N(C)c2ccccc2C1(C)C)[n+]1ccc(Cc2ccccc2)cc1
",5.0065,0.427999936452,3.2318019000376403
"N=C1S/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1c1nonc1N
",3.01427,0.7923158497759999,2.842227518599115
"O=C(c1ccccn1)N1CCC(C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CC1
",0.524,0.804106556727,3.5432035102992816
"C#CCNCc1nc([C@@H]2CCCO2)no1
",0.6439,0.590286197266,3.43516206384915
"CC[C@]1(C)NC(=O)N(NC(=O)CNc2ccc(F)cc2C)C1=O
",1.29772,0.720863208076,2.8867679059279325
"COc1ccc([C@@H](CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)[NH+]2CCCCC2)cc1
",1.7255,0.375775576363,3.6820028892510916
"CC[NH+]1CCN([C@H](C)CNC(=O)COc2ccccc2C#N)CC1
",-0.33782,0.7430591796989999,3.789513476719331
"CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1Cl)C1CCN(C(C)=O)CC1
",2.6116,0.776999037257,2.905068281262752
"CCc1ccc([C@H](C)[NH2+]C[C@@H](C)SC)o1
",2.2179,0.811009879922,4.629119771680298
"NC(=O)c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)o1
",1.7511,0.8524002797269999,2.764196127247681
"CC(C)Nc1nc(NCCN2CCOCC2)nc2c1cnn2C
",0.9277,0.8317221492219999,2.5225775352115956
"O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)N/N=C/c1cccs1
",2.9364,0.442919534557,2.3563602586944303
"C/[NH+]=C(/NCc1sc(C)nc1C)N[C@H]1CC[NH+](C2CCCC2)C1
",-0.89466,0.446305985433,5.302566405382875
"Cc1cc(/C=N\NC(=O)CC2(C)OCCO2)c(C)n1-c1ccccc1Br
",3.45984,0.582654094331,2.752645717071669
"Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)c(C)c1
",3.92704,0.82253388874,2.810128220139479
"Fc1ccccc1[C@@H]1CN(Cc2cnn3c2NCCC3)CCO1
",2.4113,0.94430855317,3.3143525723999794
"Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)Nc1ccc3c(c1)COC3)CC2
",3.57762,0.847698213322,3.2700061582634525
"CCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S
",2.00772,0.597069197232,2.7540705952184825
"COC[C@@H](O)CN(C)c1ccc(C(N)=O)nn1
",-0.981,0.695499004244,3.087395070820115
"CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc(OC)c(OC)c(OC)c1)N2
",4.7156,0.525958333979,3.3683697673370885
"CC[C@H]1CN(C(=O)c2nccn3ccnc23)C[C@@H]1N1CCOCC1
",0.9121,0.85016644985,3.621589706129331
"O=C(N/N=C\c1c(F)cccc1Cl)c1ccccc1-n1cccc1
",4.0337,0.544481088957,2.2450160815819906
"CC(C)S(=O)(=O)Cc1cccc(NC(=O)Cc2cccc(F)c2F)c1
",3.4692,0.831883197033,2.1785014624209857
"CCC[NH+]1CC[C@H](C[NH2+][C@@H](c2ccccn2)C2CCCC2)C1
",1.1911,0.7890722114740001,5.251529025652694
"OC1=Nc2c(cnn2Cc2ccccc2)[C@@H](c2ccc(F)c(F)c2F)SC1
",4.7729,0.627636038705,3.4735613004896484
"Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n[nH]2)cc1
",3.04382,0.7595349808390001,2.1454240496645234
"CCN(CC)[P@@]1(=S)C(N(C)C)=Nc2ccc(N(C)C)cc21
",2.6769,0.7909015925890001,4.215026636406473
"CCOc1c(F)cccc1C(=O)Oc1cc(OC)ccc1C(C)=O
",3.6548,0.446700814006,2.087864971822185
"CC1(C)CCN(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)C1
",2.1345,0.930995216286,2.9432757110260592
"CCO[C@H](C)[C@@H]([NH3+])Cc1cc(F)cc(Br)c1
",2.1662,0.88950959924,3.8534247743698327
"CCOc1ccc(NC(=O)C[NH+]2CC[S@](=O)C(C)(C)C2)cc1OCC
",0.8483,0.7594096757790001,4.250531501908885
"CC1=NC(C)=C(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(C)c2)[C@@H]1C(=O)N1CCCC1
",2.4960400000000003,0.670026552915,3.1040625211280912
"OCc1ccc(C[NH+]2CCCC[C@@H]2c2ccc(C(F)(F)F)cc2)o1
",3.1008,0.886221152421,4.2055335005701835
"CCOC(=O)N1CCC([NH2+]Cc2c(C)nn(-c3ccccc3)c2C)CC1
",2.1734400000000003,0.89482911732,3.03698104871522
"CC[NH+](CCNC(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1)C(C)C
",0.78,0.64367564642,3.8341411053489214
"C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+]1CCC[C@@H]1c1ccsc1
",1.6647,0.577516060336,4.4712881472461286
"CCC(C)(C)Nc1nc(C2CC2)ns1
",3.016,0.822655519293,2.9193741079593436
"Nc1[nH+]cccc1CC(=O)CCC(F)(F)F
",1.537,0.8650312700849999,3.783295165867116
"COCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1
",0.96948,0.8298859980419999,2.3393789532861757
"C/C(=C\C(=O)Nc1cccc([N+](=O)[O-])c1)NNC(=O)Cc1ccc(Cl)cc1
",2.954,0.379525151536,2.2369893464534054
"COc1ccc2cc(C(N)=O)/c(=[NH+]/c3ccc(C(F)(F)F)cc3)oc2c1
",1.8721,0.7504611605589999,3.154348720232891
"CC(C)(C)C(=O)CCCCSc1ccccc1
",4.5642,0.5194955553499999,2.00898049346085
"O=C(Cn1c(Cc2ccccc2)nn(-c2ccc(Cl)cc2)c1=O)NC1CCC1
",2.9469,0.6896434197,2.1987377369703545
"Cc1ccc([C@H](C)[NH2+][C@H](C)c2ccccc2N(C)C)cc1
",3.44662,0.8719206098350001,3.572023447921993
"CC[C@H](CO)NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
",2.1148,0.577781305187,2.7239246005765305
"[NH3+]C[C@H](c1c[nH]c2ccccc12)C(F)(F)F
",2.0557,0.794894313307,3.4878508469669907
"C[C@H](CC(=O)NNC(=O)c1cc2c(s1)CCCCCC2)NC(=O)c1ccccc1
",3.3767,0.644249068754,2.6909759627834915
"CC[C@@H](CO)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
",1.3737,0.632929616095,2.9068772452131064
"C[C@H]1CCC[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2F)[C@@H]1C
",2.0276,0.893726965634,3.0420950792080044
"Cc1nnc2ccc(OCCNS(=O)(=O)c3ccc(-c4ccccc4)cc3)nn12
",2.45702,0.470722792323,2.2929759105322147
"CCc1cccc(C)c1NC(=S)N1CC[C@H](c2ccccc2)C1
",4.74372,0.784477848153,2.5104785082288568
"COc1cccc(CN(C)C(=O)C[NH+](C)[C@H](C)c2ccccc2)c1
",1.9295,0.847987815904,3.4711076985846363
"O=C(C[NH+]1CCC[C@H](c2nc3ccccc3o2)C1)NC1CCCCC1
",2.039,0.8980815129649999,3.990101455809272
"C[C@@H](CNC(=O)CCSc1ccc2c(c1)OCCO2)c1cccs1
",3.9214,0.7322789398430001,2.8821202705137736
"Cc1nn(C)c(C)c1CCC(=O)NCCS(=O)(=O)c1ccc(F)cc1
",1.69874,0.7614967180159999,2.201815942058996
"C[C@H](C[C@@H]1CCCO1)[NH2+]Cc1cccc(NC(=O)N(C)C)c1
",1.8011,0.847745164858,3.8272629604958683
"CSc1ccccc1C(=O)c1ccccc1CN1CCC2(CC1)OCCO2
",3.9784,0.55677249702,2.8896607756979846
"NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)c(O)c(Cl)c2)cc1
",2.3189,0.7301254384070001,2.017190910498895
"Cc1ccc2c(c1)N(C(=O)c1cc(C(C)C)[nH]n1)C[C@H](C)O2
",3.26922,0.910208461091,3.0710256714856863
"CCc1noc(-c2ccc(CCNC(=O)NC[C@H]3CC=CCC3)cc2)n1
",3.497,0.729230744391,2.900444503702857
"C[S@](=O)c1ccc(CNC(=O)NC[C@@H](O)Cc2ccccc2)cc1
",1.8268,0.7204569161,2.8720470752308174
"COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N(C)CCC#N)o1
",2.59788,0.709504070663,2.856726690064372
"NC(=O)c1cc(NC(=O)c2nnn[n-]2)ccc1Cl
",-0.1666,0.819285661995,3.28551604137653
"Cc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1
",2.96082,0.690457270939,1.9338913448419888
"COc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1O
",2.22432,0.794633199489,2.017848964781006
"O=C([O-])[C@H](F)[C@H](O)C1CCOCC1
",-1.1381,0.644555007251,4.078516652148139
"Fc1ccc(OCCSc2nccs2)cc1
",3.4533,0.590370561642,2.0678735162648625
"COc1ccc(C[NH+](C)C[C@H](O)CN2CCOCC2)s1
",-0.5355,0.739000410512,4.351577613667246
"C[C@@H]1CCOCC[NH+]1Cn1nc2ccc(C(F)(F)F)cn2c1=S
",1.53529,0.8452610580869999,4.607595164124135
"C=CCOc1ccc(Cl)cc1C[NH2+]C(C)(C)C
",2.7667,0.799218406108,3.220240494884034
"CCOc1ccc([C@H](Br)Cc2ncccc2C)cc1
",4.46742,0.7256933919580001,2.5290007323925927
"O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1CCOc2ccccc21
",-0.0213,0.8396873088310001,3.9966930737646855
"COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cccc(C)n1)C2
",4.47742,0.560774261066,2.4271301513119923
"O=C(C[NH+](Cc1ccncc1)C1CC1)N[C@@H]1CCCCNC1=O
",-0.5862,0.683861714474,4.206762908879381
"COC(=O)N[C@@H](C(=O)NCc1ccc([S@](C)=O)cc1)C(C)C
",1.4208,0.836432860875,2.9248208441649592
"COc1ccc(C(=O)N2CCC[C@@H](C[NH3+])C2)cc1O
",0.4949,0.851816555099,3.0042826385367647
"COc1ccc([N+](=O)[O-])c2c1N[C@@H](c1cc[nH+]cc1)[C@H]1CC=C[C@H]21
",3.244,0.525351901445,4.521673728437431
"Cc1cc(C(=O)O[C@H](C)[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1C
",3.0634200000000003,0.773408497691,3.377390883928551
"O=C(CSc1nc2ccccc2[nH]1)Nc1ccc([N+](=O)[O-])cc1O
",2.9075,0.280721957105,2.175376921637076
"COc1ccc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1
",0.8291,0.924259366997,3.2110553283406027
"Cc1ccc(N2C[C@@H](C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)CC2=O)cc1
",1.47712,0.803140045011,4.055601076838607
"O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccc(-n2cccc2)nc1
",2.5591,0.605244767129,2.398497858935073
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2
",3.8877,0.358712419129,2.105260433066966
"COC(=O)CNC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)cc1
",2.4707,0.764817943277,2.658751950154315
"Cc1csc2ncn([C@@H](Cc3ccccc3)C(N)=O)c(=O)c12
",2.03552,0.804120105334,2.8542388350540064
"COc1cccc([C@@H](C)Nc2nc(N)nc3[nH]ncc23)c1
",2.1168,0.6805651545110001,2.8469282298130665
"Cc1cc2ncc([C@H](C)[NH2+]CCCC[NH+]3CCCC3)c(C)n2n1
",0.42944,0.743246883197,5.153327459277807
"CC[C@@H]1CCC[C@@H](NC(=O)NC[C@H](O)c2cc(OC)cc(OC)c2)C1
",3.0052,0.6987527845720001,3.1831070483450308
"C[C@H](SCc1ccc(C(=O)N2CCCC2)cc1)C(=O)NC1CC1
",2.8229,0.865472949857,2.4199763350174517
"Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C)c5)CC4)ncnc32)cc1
",2.78974,0.5107294468460001,2.28678216514086
"CC(=O)Nc1cccc(C2=NN(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)C2)c1
",5.0667,0.626485302942,2.6274855115287483
"Cc1csc(=O)n1CCC(=O)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1
",1.57912,0.844015756961,3.834141915892375
"CCc1cnc(CCNC(=O)c2ccccc2-c2ccccc2C#N)s1
",4.21668,0.686377280229,2.3075691817713544
"O=C(NC1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1)c1ccccc1
",3.8441,0.506833190525,2.1892749307890664
"C[C@H]1[NH2+]CC[C@H]1C(=O)N1CCCc2cc(C(=O)[O-])ccc21
",-0.6989,0.816024858945,4.3831943016737345
"O=C(COc1ccccc1F)Nc1cccc(C(F)(F)F)c1
",3.862,0.8426780745300001,1.7292123861905395
"Cc1ccc(C(=O)N2CCC(Oc3nc4c(C)ccc(C)c4s3)CC2)cc1
",4.90516,0.620705004013,2.295929558241617
"O=C(Cc1ccccc1)NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12
",3.3029,0.7233821829379999,2.3553938730253052
"CCN(CC)S(=O)(=O)c1ccc(=O)n(CCc2ccccc2)c1
",2.1215,0.78213096486,2.043734003743065
"[NH3+]Cc1nnc(SC[C@@H]2Cc3ccccc3S2)n1C1CC1
",2.164,0.861034529823,3.7417184441888547
"CC[C@H]1CCCCN1c1nc2ccccc2nc1Cl
",4.0521,0.7976246450319999,2.650042923534785
"CC(C)[C@H](CNC(=O)Nc1cccc(-c2nncn2C)c1)[NH+]1CCc2ccccc2C1
",2.2694,0.574916376531,4.047977904173616
"CC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc2ccccc2c1
",4.229,0.5607314298380001,2.0957051777987576
"Nc1cc[nH+]c(CN2C(=O)CSC2=O)c1
",0.2783,0.8007332998379999,4.004388063858862
"COc1ccc(-c2csc(/C(C#N)=C\c3ccccc3Br)n2)cc1OC
",5.653980000000002,0.482586301506,2.359758179692351
"COc1ccccc1Cc1nnc(SC[C@H]2CCC[NH+](C)C2)o1
",1.6858,0.821470333252,4.0802229339289555
"C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1c1ccc(CC)cc1
",2.2035,0.616028879656,3.656341852988323
"C[C@]1(CNc2ncnc3nc(N)ccc23)CCCC[C@@H]1O
",1.9601,0.802573410512,3.6091353577363168
"Cc1ccc(S(=O)(=O)NCCN(C)C(=O)CC2(O)CCCC2)cc1
",1.42692,0.783349417454,2.40012091587813
"Cc1nc(C)n(CCNC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)n1
",0.45484,0.840039122731,2.908547156500118
"O=C(CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)NCc1ccccc1
",1.5875,0.793830060333,2.0113417218778533
"CC[NH+]1CCN(c2ccccc2C[NH+]2CCC([C@@H](C)O)CC2)CC1
",-0.4129,0.7100723337479999,5.006546577250512
"Cc1cc(C)c(NC(=O)c2ccc(SC(F)F)cc2)c(Cl)n1
",4.91884,0.606026492658,2.2838887418021407
"COc1ccc(CNC(=O)[C@@H](C)[NH+]2CCCN(C(C)=O)CC2)cc1OC
",-0.1544,0.7597087013130001,3.8183569959985775
"COC(=O)c1ccc(CNC(=O)NC[C@H]2COc3ccccc3O2)cc1
",2.1124,0.804820198823,2.476915944998405
"COCCN(Cc1cccs1)C(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
",4.45434,0.47927405576,2.375620203934398
"CCc1ccc(CNc2ncc(-c3ccc(F)cc3)n2C)cc1
",4.4007,0.724514148237,2.055221591155652
"CCC[C@@H]1CN(C(=O)[C@@H](C)NS(C)(=O)=O)CCO1
",-0.0484,0.787665793814,3.1937285094499086
"CC(C)(C)NC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
",2.5926,0.910411011917,1.9087133571867592
"Cc1ccc[nH+]c1NCC1(CC(C)C)CCCC1
",3.82752,0.814499238813,3.802903208797344
"CN(CCc1cccs1)c1cccc(Cl)c1C=O
",3.8929,0.7487182559409999,2.411139407892368
"CN(C)C(=O)CNC(=O)CNC(=O)c1cc2sccc2n1C
",0.174,0.844207346549,2.426086434109834
"CCc1onc(C)c1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",1.74082,0.917463905633,3.129698353490284
"Cc1c(Oc2cccc([N+](=O)[O-])c2)nn2c(C(F)(F)F)nnc2c1C
",3.46044,0.5171312595149999,2.7738677520137465
"C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1SC1CCCC1
",4.99898,0.748795588614,2.63534179115225
"CCn1ccnc1CN1CCCN(C(=O)c2sccc2C)CC1
",2.62102,0.861469791954,2.3615572554913165
"NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)o1
",1.5609,0.884752926502,3.8667962999963312
"CC(C)c1ccc([C@@H](NC(=O)CS(=O)(=O)C2CCCC2)c2cccs2)cc1
",4.4345,0.709005659111,2.9155245793160844
"Cc1cccc(CNc2ccc(Cl)c(Br)c2)n1
",4.4180199999999985,0.868600012353,2.074413697225172
"CCCN1CCc2nc(NC#N)nc(C)c2C1
",1.4461,0.6360693837100001,2.9103435049174795
"CCc1cc(C(=O)Nc2ccc(NC(=O)NC)cc2)sc1C
",3.62252,0.7850219026240001,2.0356050721930625
"COCCN1C(=O)N(C)C(=O)C12CC[NH+](Cc1cnn(C)c1C)CC2
",-0.81358,0.737878991153,4.365235912447172
"Cc1cc(N2CCN([C@@H](C)C(=O)Nc3cc(F)ccc3F)CC2)nc(C(C)C)[nH+]1
",2.7549200000000003,0.827991402165,3.460732992440585
"CCc1cccc(NC(=O)[C@H](C)[NH+](C)Cc2ccc3c(c2)OCO3)c1
",2.0196,0.849336477723,3.6129064512706064
"Cc1occc1-c1nnc(SCC(=O)NCc2ccc(Cl)cc2)n1N
",2.62222,0.504167096379,2.2691565449523754
"CCn1cc(S(=O)(=O)N2CCC[C@]3(C2)OCCc2cnc(C(C)C)nc23)cn1
",2.0691,0.7768681246100001,4.094992264885022
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2oc(Br)cc2C)C1
",1.73732,0.890396485921,4.437119770457825
"COc1ccc(NC(=O)C[NH+](C)[C@H]2CCC[C@H](C)C2)c([N+](=O)[O-])c1
",1.6353,0.615861604879,4.080248036737826
"Cn1cnn(-c2ccc(NCc3ccc4c(c3)OCCO4)cc2)c1=O
",1.9543,0.791737142226,2.404851657672955
"Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1-n1cnnn1
",0.81862,0.696931749224,2.331107051481656
"C[C@@H](NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1nccs1
",4.2199,0.647071375755,2.908499478101509
"O=C1COc2cc(C(=O)NCCCCC3CCCC3)ccc2N1
",3.1078,0.782364908936,2.1943018854881853
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cccs1
",1.981,0.739873466903,2.3792808246624237
"COc1ccc([N+](=O)[O-])cc1NC(=O)/C(Br)=C/c1ccccc1
",3.9779,0.468722507605,2.199284724896911
"Cc1cc(=O)c(C(=O)N[C@H](Cc2ccccc2)C2CCCC2)c[nH]1
",3.21462,0.873354869737,2.859413466882621
"CC(C)(C)n1cc(NC(=O)c2cc(=O)c3ccccc3o2)cn1
",2.9968,0.780850515688,2.382164292204603
"CCCN1CCN(C(=O)c2ccc(=O)[nH]c2)CC1
",0.5427,0.867122476426,2.0250407653584315
"C[C@@H](Cc1ccsc1)N[C@@H](CCC#N)c1ccccc1
",4.31378,0.7878162039569999,3.0959149862764868
"CCOC(=O)C1(C)CCN(C(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)CC1
",3.5469,0.714907053029,3.4078982099332187
"Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C)n4)ccc3Cl)C2)c(C)c1
",4.35466,0.547765923923,2.811613681534869
"Cc1c(CN2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cc(C#N)n1C
",2.096,0.8623818948720001,4.299990864631092
"C[C@@H]1CCC[C@H](Nn2cccc2)C1
",2.6103,0.734137672415,3.5869052120093308
"CC(C)CC[C@@H](C)NC(=O)NCc1cc(=O)[nH]c2ccccc12
",3.152,0.7552718142139999,2.6186743342778094
"Cc1ncc(Cl)c(C(=O)Nc2cc(C(F)(F)F)ccc2C)n1
",4.01794,0.872755951805,2.1692748565348663
"C[C@H]1C[NH2+]C[C@H]1c1nc(-c2cncc(Br)c2)no1
",1.1908,0.9157152041399998,4.364621186964701
"COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1
",2.8871,0.714157719551,2.6052370751747933
"Cc1cc(C(=O)NCC(=O)OCc2ccccc2)nn1C
",1.20172,0.848938720132,1.978163046768545
"CCOc1cc(/C=C2/SC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-]
",3.46024,0.595432009475,3.1038230641145166
"Cc1cc(F)cc(S(=O)(=O)/N=C(\[O-])c2cn(C)nc2C(C)(C)C)c1
",1.6609200000000002,0.625930856805,3.2196481886054027
"C[C@H](CNC(=O)c1ccn(-c2ccc(F)cc2)n1)Oc1ccccc1F
",3.3478,0.7224198624570001,2.5898123940628537
"CC(C)([C@H](N)c1ccc(Cl)cc1)[NH+]1CCCCCC1
",2.5773,0.874418482161,3.9481200841100583
"Cc1ccc(-c2cc(C(=O)N3CCN(C4=[NH+]C[C@H](C)S4)CC3)on2)cc1
",0.97972,0.8649055172519999,3.607188560383019
"CO[C@H]1CCC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)c2cc(=O)[nH]c(C)n2)C1
",3.16482,0.575019537076,3.6956274017683217
"CCC1(CC)CCN([C@H](C[NH3+])c2cc(C)cc(C)c2)C1
",3.0985400000000003,0.868263468536,3.718174111066041
"CC[NH+]1CC[C@@H](N(C)Cc2c(Cl)nc3ccccn23)[C@H](C)C1
",1.7327,0.934652612384,4.709687315402644
"CCC(CC)[NH2+][C@@H]1c2ccccc2C[C@H]1Cl
",2.6432,0.77450908889,4.362864058806326
"Cc1nc2c(-c3ccccc3)c(C)nn2c([O-])c1CCC(=O)Nc1ccc(Cl)cc1
",4.31144,0.500495349199,2.540417019163529
"CC(C)CCN1C(=O)c2ccc(C(=O)[C@@H](C#N)c3ccccn3)cc2C1=O
",3.21378,0.5729841468069999,2.909353955834304
"C[NH+](CC1CC1)Cn1nc(-c2cccnc2)n(C2CC2)c1=S
",1.6931900000000002,0.8312715212180001,3.991209058379068
"COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(O)c2)c1
",2.9096900000000003,0.3815848703,2.4362893650759907
"C[C@H](CO)[C@@H](C)NC(=O)NC1CCN(c2ccc(C(C)(C)C)cc2)CC1
",3.269,0.741571768839,3.033994130343107
"CC[C@@H]1CCC[C@H](NC(=O)N2CCCN(c3ncccc3C#N)CC2)C1
",3.14378,0.891661471137,3.1091136883062704
"Cc1ccc(C(=O)c2ccccc2C[NH+]2CCCCC2)c(C)c1
",3.10324,0.8503500207520001,3.2048152974493576
"COC(=O)CSCCNC(=O)N1CC=C(c2ccccc2Cl)CC1
",3.0449,0.611976183447,2.4637658356642262
"CC(C)N1C(=O)N(CCc2ccccc2)C2(CC[NH+](C[C@@H]3C=c4ccccc4=[NH+]3)CC2)C1=O
",-1.1177,0.582068075722,4.989755527317809
"COc1cccc(CN(Cc2cc(=O)n3ccsc3[nH+]2)C[C@H]2CCCO2)c1
",2.3649,0.626056890831,3.7341289353863965
"Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)c(=O)n(-c2ccccc2)n1C
",5.3089,0.29149848032,2.658330340232533
"O=C(/C=C/c1cnc2ccccc2n1)N[C@@H](c1ccccc1)c1ccncc1
",3.9438,0.524856104401,2.7329363801788698
"O=C(NCCc1cccc(-c2ccsc2)c1)c1cnn2c1SCC2
",3.6898,0.738325632542,2.75495263064224
"CCc1cnc(C)nc1NCC[NH+]1CCC[C@@H](C(N)=O)C1
",-0.46048,0.687735846008,4.543814379900594
"CC(C)CS(=O)(=O)CC(=O)NCC(C)(C)c1cccc(Br)c1
",2.9137,0.772204417898,2.4991260097066497
"Cc1sc(=O)n(CC(=O)Nc2ccc(C(N)=O)c(Cl)c2)c1-c1ccc(F)cc1
",3.41532,0.649577134882,2.3077563958115146
"C[C@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](C)[NH2+]1
",0.731,0.665855726809,4.238376569833119
"CCN1C[C@@H](C)C(=O)Nc2c[nH+]ccc21
",0.9152,0.7533504044930001,4.487014211701297
"COc1ccc(CCNc2ncc3c(n2)C[C@@H](c2ccc(OC)cc2)CC3=O)cc1
",4.0611,0.617799386867,2.6999707376098048
"Cc1ccc(NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
",4.07172,0.604128129658,2.3342867999371464
"COC(=O)c1cc(Sc2ccccc2)ncn1
",2.4144,0.614659393818,2.1965592035046075
"C[NH+](C)[C@H]1CC[C@H](NCc2cn(Cc3ccccc3)nc2-c2cccnc2)C1
",2.1486,0.6665880916879999,3.7523608016666232
"COc1cccc([C@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@@H]32)c1O
",4.09898,0.7875933054090001,3.4712703839558263
"CO[C@@H](C)c1noc([C@@H](Cl)c2ccccc2)n1
",3.1052,0.774836775293,3.291445049913936
"CCOc1cc(C=O)ccc1OCc1cc(C)cc(C)c1
",4.09364,0.721306972413,1.9366832553734987
"Cc1nc([C@H]2CCCN(C(=O)c3cnccn3)C2)nc2c1CC(=O)N2Cc1ccc(F)cc1
",2.82322,0.607931280885,3.168911241823551
"Cc1csc([C@H](C)NC(=O)CCc2ccco2)n1
",2.85452,0.8964409124789999,2.7194044697619533
"COCc1cc(C(=O)Nc2cc(Cl)ccc2NC2CC2)no1
",3.301,0.838503011714,2.2783670296433325
"O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1O)N2
",4.1269,0.477851143678,3.3818459148125517
"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)SC1=NCCS1
",2.7664,0.649900534358,2.9075003247013225
"CC(=O)Nc1ccccc1OCc1csc(-c2ccc(F)cc2)n1
",4.4866,0.7109538175329999,1.9227498608462048
"O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1
",2.7510000000000003,0.848473132335,3.5135998957358128
"CCS(=O)(=O)NCC[NH2+]Cc1ccc(Cl)nc1
",-0.2623,0.551118568583,3.5802037340500483
"Nc1c(C(=O)NCC2CCCC2)cccc1C(F)(F)F
",3.2076,0.8256190963600001,2.162668242943885
"O=C([O-])CCOCc1ccccc1
",0.3432,0.626212725307,2.266816465185542
"Cc1cc(C)cc(OCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1
",3.96694,0.808244291101,2.6636284254699305
"O=C(OCc1ccccc1)N1CC(O)C1
",0.9997,0.797771601487,1.732732019902819
"Cn1cnc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1
",3.148,0.793648824061,2.708172020447595
"Cc1c[nH]c(CN(C)C(=O)c2cc(C(C)C)on2)[nH+]1
",1.52082,0.916814649086,3.8310587068381263
"Cc1cc2occ(CC(=O)NC[C@H](C)C[NH+]3CCCC3)c2cc1C
",2.02314,0.855860495725,4.021253295723857
"C/C(CC(N)=O)=N\NC(=O)Nc1ccccc1
",1.0594,0.5432951532620001,2.1738852397783632
"COC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",2.9395,0.4448548257410001,2.7327291556676023
"CC[C@@](C)([C@H](O)c1ccc(C)nc1)[NH+]1CCCCC1
",1.6609200000000002,0.8739815960580001,4.600823511017344
"CCC[NH2+]Cc1cc(F)c(O[C@@H](C)[C@H](C)O)c(F)c1
",1.5863,0.7483054910979999,4.356879278113734
"CCc1cc(Sc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)n2ncnc2n1
",4.1074,0.420520095638,2.4731071608193367
"CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N2CCCCCCC2)CC1
",4.136,0.7466751962479999,2.1338540337660934
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N/N=C/c1ccc(N(C)C)o1
",3.22502,0.631973967342,2.9421659448394464
"CCCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
",2.1154,0.813562288028,2.115718324352009
"FC(F)(Cl)c1nnc2sc(-c3cc(-c4cccs4)n[nH]3)nn12
",3.5925,0.553794673485,3.116523357186756
"Cc1cc(C)nc(NNC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1
",3.46054,0.523091559451,2.279677630132749
"CCn1nc(C)c(NC(=O)NCCc2c[nH]c3cc(F)ccc23)c1C
",3.50444,0.648107913456,2.3379971702425766
"C[C@@H]1CC[NH+]([C@@H]2CCOC3(CCCCC3)C2)C[C@@H]1[NH3+]
",0.4035,0.725587241917,6.041339852615425
"CC[NH+](CC)[C@H]1CCN(C(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2)C1
",-1.6313,0.661652589128,5.650930742351703
"CN(C)C(=O)CNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
",1.6572,0.886812934137,2.17693911114835
"O=C(NNc1ccc(Br)cc1Cl)[C@H]1C[C@H]1[N+](=O)[O-]
",2.2108,0.65474988857,3.378340303013489
"C[NH+]1CCC(N[C@@H]2COc3cc(O)ccc32)CC1
",0.0924,0.714882186711,4.260305183301806
"CCc1nn(C)cc1NC(=O)N(CCO)C1CC1
",0.9711,0.831871033241,2.7242722548773153
"Cc1nc2cc(C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)ccc2n1C
",2.34222,0.7736713895790001,3.098717086098377
"Cc1cccc(-c2noc([C@H]3CC(=O)N(Cc4ccccn4)C3)n2)c1
",2.95612,0.7264274238249999,2.734124380857855
"O=C([O-])CCC(=O)Nc1cc(Cl)cc(Cl)c1
",1.462,0.900403194617,2.428162428836705
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N[C@@H]1CC=CCC1
",2.37584,0.836991889597,3.373791882935256
"COc1ccc(Br)cc1[C@H]1Nc2ccc(C(C)=O)cc2[C@H]2C=CC[C@H]21
",5.4868,0.5333849513310001,3.3731154495213187
"O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1Nc1ccc(Cl)cc1
",3.9327,0.375983633362,2.5666228061366088
"CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc21
",2.8677200000000003,0.619760841671,2.2697922820043424
"C[C@@H](O)CNC(=O)C(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1
",2.43098,0.7020902205239999,3.0089262267678087
"O=C(Nc1ccccc1[C@H]1[NH+]=c2ccccc2=[NH+]C1=O)c1cccs1
",-1.3177,0.579910920445,4.034746720162387
"CCCOC(=O)[C@H](C)Sc1nnc(-c2ccc(C)c(C)c2)o1
",3.78724,0.577919448978,2.6796153310064934
"N#Cc1cccc(S(=O)(=O)N[C@H](C#N)c2ccc(Cl)cc2)c1
",2.75486,0.926501446748,2.7449124306281854
"Cc1ccc(C)n1NC(=O)CC1C[NH2+]C1
",-0.24166,0.731252198878,3.7702303045450063
"CC(C)NC(=O)NCc1ccc(C(=O)N[C@H](C)Cn2cccn2)cc1
",1.9092,0.7217642134350001,2.571391889513583
"Cc1cccc2ncnc(NC[C@H](O)c3ccc(F)cc3)c12
",3.22282,0.7640378478569999,2.6154264281061166
"CC(=O)c1cccc(NCC(=O)N2CCCc3ccccc32)c1
",3.2805,0.8669983735299999,1.9811446680787268
"COC(=O)[C@@H](c1cccc(C#N)c1)N1CCC([C@@H](C)O)CC1
",1.86518,0.865028874068,3.1379971751970848
"CCCCCNC(=O)c1cc(C)c(C)c(S(=O)(=O)NC)c1
",2.13154,0.7602010238950001,2.028993895157443
"CC1=Nc2ncnn2C(=O)[C@@H]1CCC(=O)N[C@H](C)c1ccccc1
",2.2981,0.914686497376,3.3818217358643023
"Cc1ccc([C@@]2(C)C[NH+]=C(N)N2CC(C)C)cc1C
",0.88554,0.860314886492,3.920810837973288
"C[NH2+][C@@H](Cc1ccc(Br)s1)[C@@H]1CSCCS1
",2.4635,0.906873233744,4.841235430043785
"Cc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCC4)cc32)cc1
",3.37372,0.805219981251,2.241687788483034
"CC(C)N(C)C(=O)NCc1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1
",2.8456,0.8946057139139999,2.9215314643710886
"COc1ccccc1[C@H](NC(=O)[C@@H](C)C1CCOCC1)c1ccccn1
",3.3585,0.847789090998,3.1255961498447316
"COc1ccc(NC(=O)C(=O)NC[C@@](C)(O)C(C)C)cc1F
",1.296,0.72327922898,2.799304412190996
"CCN(CC)C(=O)c1ccc([N+](=O)[O-])c(C)c1
",2.38522,0.595524900692,1.9054296587636337
"Cc1cc(NC(=O)CC(C)(C)C)n(-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)n1
",4.3011599999999985,0.512480558167,2.652300125784865
"COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c12
",2.81074,0.6370254459019999,2.7313828049311333
"CC(C)CCCCNC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1
",3.4446,0.800105630231,2.8269523840190782
"Cc1cc(C(=O)NCCCn2nc(C)cc2C)c2c(C)nn(C)c2n1
",2.21858,0.7244826704359999,2.3864164535679464
"CCn1c(SCC[NH+]2CCCCC2)nnc1C1CC1
",1.3363,0.8080902856059999,3.844705447021021
"Cc1nnc(Nc2ccccn2)c2ccccc12
",3.07682,0.733548250968,2.0493309557451798
"COC(=O)c1cc(NC(=O)/C=C/c2ccco2)cc(C(=O)OC)c1
",2.5047,0.667977792042,2.1834231599027625
"CCOc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)CCO3)cc1
",3.9029,0.846916963264,2.3916321959796107
"O=C(NC1CCCCC1)N[C@@H]1CC[S@@](=O)C1
",1.1393,0.77481338799,3.47666385813743
"C[C@H](N[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1)c1cccc2ccccc12
",3.6165,0.610865363078,2.6184450675632216
"CC(C)c1nn(C)cc1CN(C)[C@@H](C)Cc1ccc(O)cc1
",3.3121,0.8739868900740001,2.9268441204138083
"CC[C@@H](NC(=O)C1C[C@@H](C)O[C@H](C)C1)c1ccc2c(c1)OCCO2
",3.2287,0.904623518013,3.3742314797653883
"O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H](OCc2ccccn2)C1
",2.4701,0.900124544627,2.9830714865061636
"Cc1ccc(C(=O)N2CCC(OCCC[NH3+])CC2)c(C)n1
",0.95164,0.8335473067110001,2.82229029579071
"CC[C@H](C(=O)N1CCC(Cc2nc(C)no2)CC1)n1cccn1
",2.00692,0.847024719677,3.1508295571799065
"O=C(C[C@H](O)c1ccccc1)NCCc1c(F)cccc1F
",2.7472,0.857376077529,2.42688846284557
"N#Cc1ccc(Cl)c(NC(=O)N[C@H]2CC=CCC2)c1
",3.4418800000000003,0.795120903625,2.8261161170079787
"COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccc(C)s2)C1
",4.2991199999999985,0.724312540412,2.6418485445926354
"COC(=O)c1sc2nc(C)nc(NC[C@@H](C)O)c2c1C
",1.88744,0.8431718401100001,2.9021111740031027
"CCS[C@@H]1CCC[C@@H](NC(=O)c2cn(C)nc2-c2ccccc2)C1
",3.8812,0.8669514185989999,3.124408721896172
"C[C@]12CN3C[C@](C)(C[NH+](C1)[C@@H]3C1CCCC1)C2
",1.1331,0.7250691669439999,6.367477394475937
"Nc1cccc(C(=O)/C=C\c2ccncc2)c1
",2.5599,0.493900171422,2.041160145419834
"Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O
",3.5465,0.629442242908,3.085188414713897
"CCC[NH+]1CCC(NC(=O)N[C@H](C)c2c(C)noc2C)CC1
",1.10894,0.772784183853,4.320525293175471
"COC(=O)[C@]1(N)CCC[C@H]1CCSc1nnnn1C
",0.3629,0.629855354979,3.768546878216183
"COC(=O)c1c(NC(C)=O)sc2c1CCCCC2
",2.762,0.658195911867,2.0614828106073
"Cc1noc(C)c1[C@H](C)C[NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1
",2.9971400000000004,0.7669425454979999,4.182028119889484
"Cc1cc(NC(=O)c2cc(-c3ccccc3F)on2)ccn1
",3.43642,0.787045766841,2.1347870934504933
"O=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1ccc2c(c1)OCO2
",1.4837,0.549521029559,2.4281419372474744
"O=C(NC1(c2nccs2)CCCC1)c1ccc2[nH]c(=S)oc2c1
",4.14619,0.6728571891349999,2.990559061148346
"COc1ccc([C@H](C)NC(=O)c2nccc3ccccc23)c(OC)c1
",3.743,0.748582202976,2.4344743504329447
"CCNC(=O)c1ccc(CNC(=O)NC[C@H](C)c2ccsc2)cc1
",3.1007,0.712439821471,2.5818417572623176
"CC1(C)CCC[C@]1(O)[C@@H]1CCO[C@]2(CCSC2)C1
",3.2299,0.780631249366,4.935865815220579
"Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)nc12
",4.12872,0.455393465478,2.272732569005408
"COC(=O)N(C)CCCC(=O)Nc1ccn(-c2ncccc2Cl)n1
",2.3376,0.863328621781,2.517865639810914
"CNC(=O)NCC(=O)N(C[C@@H]1CCCCO1)C(C)C
",0.7215,0.787165285138,2.8640262747989063
"COC[C@H](C)NC(=O)N1CC[C@@H](OCCC(C)C)C1
",1.8679,0.77442607855,3.065859142367126
"C[NH+](Cc1cnc(-c2ccsc2)s1)C1(CO)CCSCC1
",2.1444,0.878086401984,4.495530297908905
"COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c(OC)c1OC
",3.8568,0.832670815549,2.2969372735107747
"O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccccc1I
",3.0336,0.523546388316,2.055687939473346
"C[C@@H](NC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1)C(C)(C)C[NH+](C)C
",0.2442,0.6937879474449999,4.467617442481371
"COc1ccc([C@H]2CCN(C(=O)NCc3cc(F)cc(OC)c3)C2)cc1
",3.542,0.868409949991,2.4810284023788607
"COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1
",4.0021,0.477738981682,3.5210251786643614
"CCOc1ccc(/N=C/c2cccc(OC)c2O)cc1CO
",3.0424,0.795402749235,2.333782910536632
"C=CCOC(=O)c1ccccc1SC[C@H]1CCCO1
",3.3005,0.446328885382,2.6920571892690517
"NC(=O)c1c(NC(=O)COC(=O)c2ccccc2)sc2c1CCCC2
",2.5213,0.8012679674300001,2.019693706382492
"COc1ccc(NC(=O)[C@H](C)Sc2cccc(F)c2)cc1OC
",3.9622,0.783906286756,2.2617464496624238
"O=C(NCCc1cccs1)C(=O)Nc1cc(-n2cccc2)ccc1F
",2.9753,0.682999509917,2.3125396977151045
"CCc1ccc2c(c1)=C1N=[NH+]C(N/N=C/c3cccs3)=N[C@H]1[NH+]=2
",-2.0153,0.470073582742,4.937801893666948
"CC(C)(O)CC[NH2+]CC[NH+]1CCCC1
",-1.6105,0.472660925657,5.645034431845983
"CN1OC[C@@H](S(=O)(=O)N(C)Cc2ccco2)[C@H]1c1cccc(C(F)(F)F)c1
",3.0469,0.757928376358,3.6175988425933134
"[NH3+][C@H]1C=C[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
",1.6042,0.7820891252969999,3.842709104742085
"O=C([C@@H]1CCCS1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
",4.0236,0.586127331887,2.7671740019996776
"Cn1c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",1.8756,0.520141998314,2.3795443750513225
"Nc1cc(-c2cc(Br)ccc2Cl)nn1-c1ccccc1
",4.5374,0.706356360889,2.0737587103711945
"Cc1cc(N(C)c2ccccc2)n2c(nc3ccccc32)c1C#N
",4.4355,0.525944418952,2.471537151816104
"CCc1ccc(N2C[C@H](c3nnc(NC(=O)C[C@@H](C)c4ccccc4)s3)CC2=O)cc1
",4.7533,0.556367875083,3.04842561376739
"CCC[C@@H](C)C(=O)Nc1cccc(NC(=O)c2ccco2)c1C
",4.21502,0.805094409024,2.455659670816269
"NC(=O)[C@H]1COCCN1CCOc1ccc(F)cc1
",0.3906,0.857077184145,2.591695604187466
"O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1
",3.1692,0.534582434388,2.7048355863410483
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCOC[C@@H](CO)C1
",1.70914,0.925067362312,2.770149471931166
"CCc1nc(C(=O)NC2CCC2)n[nH]1
",0.6494,0.755188420406,2.5467941951595936
"C[NH2+][C@H](Cc1cccc(Cl)c1)c1ccc(F)cn1
",2.3511,0.904448964429,3.478054243517608
"Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)[O-]
",0.44834,0.8495105901919999,2.9882287333063786
"Cc1cc([C@H](C)[NH2+][C@H](C)C[C@@H]2CCCC[NH2+]2)c(C)s1
",1.88384,0.831973883691,5.459291660109242
"N#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(N)=O
",3.10138,0.688728090825,2.2898318172545604
"COCc1cccc(CNC(=O)CN2CCS(=O)(=O)CC2)c1
",0.1796,0.827466514527,2.2032404787748465
"C[C@@H](C(=O)c1ccc(F)c(F)c1)[S@](=O)c1cccc(F)c1
",3.4829,0.7921858309309999,3.136647139112835
"COC[C@@H](C)NC(=O)C[C@H]1Sc2ccccc2NC1=O
",1.6406,0.8734612544339999,3.0195927524758064
"O=C(COc1ccc2c(c1)CCC2)NNC(=O)c1cc(Cl)ccc1Cl
",3.3221,0.7869901097840001,2.023683738885202
"CCCNC(=O)[C@@H]1CCC[NH+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1
",-0.50012,0.6506118878670001,4.463919795984432
"C[C@H]1C[C@]1([NH3+])Cc1c(F)cccc1Cl
",2.0421,0.7843183816150001,3.776964485158448
"CN1C(=O)C(=Cc2ccccc2OCc2ccccc2Cl)C(=O)N(C)C1=O
",3.3528,0.5873509169910001,2.2456625772226366
"CNC(=O)c1cccc(CS[C@@H](C)C(=O)Nc2cc(F)ccc2C)c1
",3.75412,0.800657264136,2.4477783873635595
"C=C(C)COc1cccc(NC(=O)NCc2cn(-c3ccccc3)nn2)c1
",3.5439,0.614364677079,2.2314721156841757
"C[C@H](Cc1cccs1)N(C)C(=O)CSCC(N)=O
",1.356,0.831800894798,2.9905866287794067
"CCN(CC(C)(C)O)C(=O)c1ccc(C#CCO)cn1
",0.6584,0.806567317827,2.77916707744272
"CCn1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccco1
",3.0511,0.777416776741,2.764874312424661
"[NH3+]C[C@@H](Nc1ccc(Cl)c(Br)c1)c1cccc(C2CC2)c1
",4.375,0.77562321139,3.2392113588873817
"COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
",4.3008,0.6932427216529999,1.565967335617506
"C[C@@H](CO)CSC[C@@](N)(C#N)c1ccccc1
",1.72578,0.812559252036,3.55511270539675
"CCCCN(CCO)C(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",0.5019,0.7212931430789999,5.2813460534366135
"CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21
",1.6739,0.70503616357,2.340563668637364
"Cc1c(NC(=O)[C@@H](C)Sc2nncs2)cccc1[N+](=O)[O-]
",2.87402,0.511709893438,2.8012893969218204
"CCc1csc(-c2cn(CC(=O)NCc3ccc(F)cc3)cn2)n1
",3.0245,0.7395108032690001,2.4053485230535627
"CN(CC(C)(CO)CO)c1[nH+]c2ccccc2n1C
",0.4195,0.840048808981,3.9031971683765887
"CC(C)n1cnnc1SCC(=O)OCC1CCCCC1
",3.0746,0.589208487304,2.4478137710999377
"CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C[NH+](C)C)c1ccccc12
",0.1437,0.7002052548819999,4.380699266328532
"C[C@@H](SCc1ccccc1)C(=O)NC[C@@H](C)N1CC[NH+](C)CC1
",0.6433,0.7813639916740001,3.965697723295734
"N#Cc1ccccc1CN1CCCN(CC(F)(F)F)CC1
",2.62828,0.8561982301350001,2.162492903352639
"CN(C[C@H](O)c1ccc(F)cc1)C(=O)Nc1ccncc1
",2.418,0.90817345984,2.5304971476748666
"Cc1ccc([C@H]2C[C@H]2C(=O)N2CSC[C@H]2C(=O)Nc2cccc(C)c2C)s1
",4.31706,0.797110064123,3.536558824324512
"Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C[NH2+][C@@H](C)[C@@H](C)CO
",2.28194,0.816235917245,3.7507054663219375
"CN(C)C(=O)c1cccc(NC(=O)c2ccc(Br)cc2O)c1
",3.1088,0.8693176434250001,1.8789118187252176
"CN(c1ncc(Cl)cc1F)C1CC[NH+](C)CC1
",0.9874,0.8661739363680001,4.053860035195712
"Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccnc1Cl
",3.73332,0.574054889182,2.8158290438995035
"CC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H]1C[C@H]1C
",1.4888,0.8819115457760001,3.134382008440157
"O=C(CNc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",3.1751,0.7783005305699999,1.8744336474678176
"COc1cc(/C=N/Nc2ncnc3sc(-c4ccccc4)cc23)cc(OC)c1OC
",4.8301,0.325912060974,2.4107912741175017
"COc1ccc(COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1F
",3.1061400000000003,0.7122655026000001,2.3292378582502216
"COc1cc(NC(=O)CCNC(=O)N2CC(O)=Nc3ccccc32)cc(OC)c1OC
",2.8588,0.618828972821,2.6251705471037234
"C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
",2.2734,0.641452439701,2.718283559852667
"CCOc1cccc([C@@H](C)NC(=O)N2c3ccccc3C[C@@H]2C)c1
",4.3071,0.872798899439,2.7589423240995963
"C[C@@H](OC(=O)c1ccc(C(=O)N(C)C)cc1)c1nccs1
",2.7629,0.810412127612,2.622602394269298
"C[C@H]([NH3+])[C@@H](C)c1cccc(OC(F)(F)F)c1
",2.3191,0.856907792508,3.5271471357294035
"C[C@H]1CCC[C@@H](NC(=O)COCC(F)(F)F)C1
",2.2602,0.836017880236,3.0198980181413595
"CC[NH+](CCN1CCNC1=O)CC1CC[NH2+]CC1
",-2.1102,0.531397326606,5.4855433489822785
"Cc1nn(C)c(C)c1CC(=O)NCc1cccc(OCC(F)F)n1
",1.93474,0.842403175551,2.561395041752256
"CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCCCC3)CC2)cc1
",4.0018,0.716272989753,2.1922963020591126
"CCCN(CCC)C(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
",1.4352,0.7218404545880001,2.909798940644752
"Cc1[nH]c2ccccc2c1C1CCN(C(=O)Nc2ccccc2F)CC1
",5.02692,0.640907552698,2.125543951002122
"Cc1cccc(O[C@H](C)C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)c1
",0.32192,0.753379298532,4.553139496529777
"COC(=O)c1cc(Cl)c2cc(C)ccc2n1
",2.98322,0.7065319753479999,1.9704722515721083
"CCc1ccc(NC(=O)C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
",3.6799,0.800727950059,2.67990425292482
"Cc1ccc(NC(=O)C(=O)NC[C@@](O)(c2cccs2)C2CC2)cc1C
",2.7174400000000003,0.7158635461839999,3.047427216794997
"O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1cn2ccccc2n1
",2.6179,0.723332071789,3.3854894774562245
"Cc1cc(C[NH2+]CCC(=O)NC2CC2)ccc1Br
",1.4896200000000002,0.775748252277,3.2187277336842217
"Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)oc2c(Cl)cccc12
",2.51762,0.739655697136,2.87171098803155
"C[C@@H]1CCC[C@@H]1OC[C@H](O)C[NH+]1CCc2ccccc2C1
",1.1937,0.864637510946,4.614052024922646
"CC[C@H](C)C[C@H](C)NC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O
",1.6493,0.842949082539,3.6022360247026612
"COc1cc(CC[NH2+][C@@H](C)C2(C)CC2)ccc1O
",1.6953,0.813349796589,3.727950836000756
"C[C@H](NC(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1
",4.7081,0.5753005193490001,2.9057386647613423
"COc1ccccc1C1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1
",4.75692,0.555381388134,2.3839283138934317
"Cc1ccc2c(=O)c(C(=O)Nc3cccc(F)c3)cn(CC(=O)Nc3ccc(F)cc3)c2n1
",3.87412,0.469145272987,2.2139269014775227
"CC[C@H](C)CN(CC)C(=O)c1cccc(NC)n1
",2.6315,0.8398958725390001,2.8048531907888243
"[O-]c1on[n+](-c2ccccc2)c1C[NH2+]Cc1ccco1
",-0.1185,0.6769092882819999,4.018594543761711
"O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1
",2.5973,0.8992123497229999,3.2324968333948867
"O=[N+]([O-])c1cc2c(cc1[C@H]1CCC[NH2+]1)CCCC2
",1.8719,0.644458505142,4.027013467325474
"O=Cc1ccc(OCc2cccc(F)c2)cn1
",2.6122,0.756859713093,2.0827607733633187
"COCc1ccc(CN[C@H]2C[NH+](C(C)C)C[C@H]2C)cc1
",1.2342,0.8276025356829999,4.180913420746638
"CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1
",2.9479,0.51255535337,2.2711313079930573
"O=Cc1c(C2CC2)oc2ccc(OCc3ccc(Cl)nc3)cc12
",4.7501,0.478843026103,2.6241097030437643
"CC[C@@H](C)CN(CC)C(=O)N[C@H]1CCCn2c(C)nnc21
",2.49902,0.90590335136,3.4986961269670864
"CC[C@H](C(=O)N1CCN(c2ccc(-c3ccccn3)nn2)CC1)c1ccccc1
",3.381,0.658562393904,2.676588444929271
"Cc1ccc([C@H](CNC(=O)c2ccc(C3SCCS3)cc2)N2CCOCC2)o1
",3.86992,0.7439096583939999,3.0450657750566936
"Cc1cnc(C(=O)NNC(=O)[C@H](C)Oc2ccc3ccccc3c2)cn1
",2.16672,0.705876103574,2.606618631069089
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc2nc(C3CC3)oc2c1
",3.0687,0.93024968825,3.2847361269670867
"Cn1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21
",0.1751,0.7447700000830001,2.3142820054074122
"Cc1ccc([C@H](C)[NH2+][C@H](C)c2cccc(-c3ccncc3)c2)cc1[N+](=O)[O-]
",4.35082,0.501258147211,3.6164649056199023
"CN1CC(=O)N(CCCC(=O)N2CC[C@@H]2c2ccccc2)C1=O
",1.6342,0.782680807523,2.7456421338340213
"CC[C@H](CC(=O)N1CCC[C@H]1CN1CCOCC1)c1ccccc1
",2.8935,0.797385144284,2.9352813544809795
"Fc1cc([C@H]2CN(Cc3cnc4ncccn34)CCO2)c(Cl)cc1Cl
",3.7487,0.6297250403119999,3.29534084555754
"CCCCn1nc(C)c(C[NH2+][C@H]2CCC[C@@H](S(C)(=O)=O)C2)c1Cl
",2.06422,0.8103625231199999,4.328490081706553
"CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)c1cc(Cl)c[nH]1
",2.8609,0.8970273878,3.4591592253947008
"Cc1noc([C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)n1
",1.6750200000000002,0.836716775406,2.8896522628692427
"C[C@H]1C(=O)NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
",-0.1026,0.866372017008,2.6081174320174583
"N#CCN1CCC(CNC(=O)c2cccc(-n3ccnc3)c2)CC1
",1.83768,0.8578654157019999,2.3712782984955134
"N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(C#N)cc2)[C@H]2CCCC=C12
",3.15192,0.8378480112219999,3.7391980284258457
"O=C(CCc1ccc2c(c1)OCCCO2)N[C@@H]1CCc2[nH+]ccn2C1
",1.5273,0.924849035222,3.747843288384983
"Cn1nc(C(=O)NCCCn2cccn2)c(=O)c2cc(F)ccc21
",1.0892,0.719951812314,2.403302939736625
"CCc1nc2n(n1)CCC[C@H]2NC(=O)Nc1ccc(F)c(F)c1
",2.7753,0.90759266511,2.988444027325144
"Cc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3C)CC1)C(=O)CO2
",2.37764,0.822250382569,2.145954467739585
"C[C@H]1OCC[C@@H]1c1cnc(CC[NH2+]C2CC2)o1
",0.8353,0.8382826468410001,4.880549700620371
"COc1ccc(C)cc1N1C[C@H](C(=O)N(C)c2ncccc2OC)CC1=O
",2.42312,0.809379785005,2.856897340449688
"CCN(Cc1cccc(C)c1)C(=O)CNC(=O)Cc1ccccc1
",2.70242,0.8473368793889999,1.8320981886054035
"CCCNC(=O)OCC1([NH3+])CCCC1
",0.6773,0.714494872374,3.3413752602483497
"Cc1cc(C)cc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",2.95094,0.7989633149690001,3.5379829282319237
"O=C(Cn1cc(Br)cn1)NCc1ccccc1F
",2.1011,0.943484687711,2.02649596897834
"CC[C@](C)(O)CNC(=O)c1ccc(Br)cc1N
",1.9221,0.748162356328,2.6906065758368385
"C[C@H](NC(=O)C(=O)Nc1ccc(-c2csnn2)cc1)c1ccc(Cl)s1
",3.7359,0.643286611421,2.9184617827189694
"CC(C)C(=O)N1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1
",3.7823,0.858058175116,2.0664208487892672
"CSCCC[NH2+][C@@H](c1cccnc1)C(C)C
",2.0952,0.741463431597,4.0175192385753835
"Cn1ncc(Oc2ccc3nccnc3c2)c(Cl)c1=O
",2.1692,0.724962021329,2.449227536282125
"CSc1ncccc1C(=O)N(CC1CC1)C(C)C
",3.0641,0.7573077218690001,2.3386681732446637
"C[C@H](c1ccc(F)c(F)c1)S(=O)(=O)C[C@H](O)c1c(F)cccc1F
",3.4524,0.811581978445,3.294558387448012
"Cc1cccc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c1O
",2.7244200000000003,0.862962186452,3.47759618650138
"Cc1cc2occ(CC(=O)NC[C@H](C)[NH+](C)C3CC3)c2cc1C
",1.77394,0.859611862641,4.031934037750509
"Cn1cnc(CNC(=O)NCCCOc2ccc3ccccc3c2)n1
",2.2366,0.648565398882,2.3447024479785394
"COCC[NH+]1CCC[C@@H](c2nc3ccccc3o2)C1
",1.2365,0.910487196255,4.279326175334159
"COc1ccc(S(=O)(=O)Nc2cc(C)cc(F)c2)cc1N
",2.52572,0.848965558894,2.027169126505044
"CNC(=O)CC1CCN(C(=O)c2c(Cl)c3ccccc3n2C)CC1
",2.82,0.921622641453,2.351891586998054
"C=CCN1C(=O)OC2(CCCCC2)[C@@]1(C)O
",2.036,0.734978316544,3.9482392325716638
"Cc1ccc(-c2nc(C(C)(C)NC(=O)c3cccc(Cl)c3)no2)cn1
",3.75852,0.746811321143,2.3975534339788407
"Cc1nn(C)c(C)c1CC(=O)NCc1ccc(-c2ccc(Br)cc2)o1
",3.91834,0.6805195508759999,2.2226290383744445
"CC(=O)Nc1ccc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cc1
",3.238,0.8114544017890001,1.7609483394603984
"O=C(NC1CC[NH+](C[C@H]2CCOC2)CC1)c1ccc2[nH]cnc2c1
",0.3765,0.77596059581,4.047351259524762
"CC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)NC[C@@H]1CCCO1
",1.0477,0.6800581095039999,2.8234681935965416
"CC(=O)c1ccc(Br)cc1O
",2.3573,0.730379746376,1.9082173124245507
"CN[C@]1(C#N)CC[C@H](OCCOC)C1
",0.6836800000000001,0.671763610298,3.783160902877943
"N#CCc1noc2cc([N+](=O)[O-])ccc12
",1.80208,0.551370498265,2.604624327595125
"Cc1cccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Cl)cc2)c1
",4.08472,0.802744749157,2.595686477733908
"COc1ccc(F)cc1NC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
",2.9932,0.870750544051,3.0079635221123
"CN(C)c1ncccc1N(C)C(=O)[C@H]1CC(c2c(F)cccc2F)=NO1
",2.5818,0.8389299585269999,3.3078171757676347
"Cc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1
",2.29222,0.7118374482600001,2.2475433356175074
"Cc1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc(Nc2ccccn2)[nH+]1
",2.44422,0.7367216711579999,2.9625973391036435
"C[C@H](CCC(=O)Nc1cncc(-c2nnc([S-])n2C)c1)c1ccccc1
",3.3053,0.665915343116,3.259208443958902
"Cc1nc2ncnn2c(C)c1CCC(=O)Oc1c(Cl)cccc1Cl
",3.5861400000000003,0.509205802221,2.5053607029567235
"CCc1cc(=O)[nH]c(-c2ccc(NCc3cc(F)cc(OC)c3)nc2)n1
",3.1541,0.700930606512,2.5458561006902727
"CCn1c(SCCn2cc(C#N)cn2)nnc1-c1cccc(Cl)c1
",3.47888,0.616773134319,2.5680689243913566
"Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
",6.661339999999999,0.306235406833,2.513587095210788
"Cc1ccc(CN(Cc2ccncc2)Cc2nccs2)s1
",4.11042,0.659389115476,2.4607098735339057
"O=C(/C=C/c1ccco1)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1
",1.4535,0.645427428815,3.4692234869460785
"O=C([C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCCCC1
",2.7386,0.8403229825290001,3.565445094408384
"Nn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1
",2.167,0.425024372939,2.3638362586944304
"O=C(N1CC[C@H](O)C1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1C2
",2.6287,0.928862221301,4.297633129340777
"CCC1=NN(C(=O)c2ccncc2)[C@](O)(c2ccc(Cl)cc2)C1
",3.1922,0.92618130809,2.999265329100293
"CCN(C)C(=O)CCOc1ccccc1C(N)=O
",1.0327,0.830566953927,1.9403877964785696
"C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccco2)on1
",3.3377,0.8269037785619999,3.1801662776348567
"CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(Cl)nc2)[C@H](C(=O)[O-])C1
",-0.5109,0.7671621579979999,4.514344363779373
"COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1cc(OC)ccc1OC
",3.8852,0.563063356317,3.2124056417176625
"COc1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2cccn3cnnc23)cc1F
",3.4116,0.45914378127,2.5308110463128504
"Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N(C)[C@@H]1CCCC[C@@H]1C
",3.47976,0.7894909080149999,3.4308032312812635
"CCC(CC)CNC(=O)NC[C@@H]1CCC[C@H]1O
",1.8828,0.669948945755,3.1141627872298097
"O=C(CC1=c2ccccc2=[NH+][C@@H]1Sc1ccc(Cl)cc1)NC[C@H]1CCCO1
",1.0082,0.7698394420620001,3.9915010584410977
"CCN(Cc1cccc(F)c1)C(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",1.9744,0.782379933539,2.869618534460116
"COC(=O)CCNC(=O)C1(Sc2ccc(C)cc2)CCCC1
",3.0792200000000003,0.808287255802,2.5241786921743508
"COc1ccccc1N1C(N)=[NH+]C[C@@H]1c1cccc(F)c1
",0.7909,0.891354743293,3.3567159221207588
"COc1ccc(S(=O)(=O)N[C@H](C)c2cccc(-n3cncn3)c2)cc1
",2.3154,0.731769418829,2.547129388352772
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCCc1ccccc1
",2.7621,0.8307456959630001,2.075358031973783
"Cc1ccc([C@@H]2CSCCN2C(=O)CNC(=O)c2ccoc2C)o1
",2.53594,0.917256887957,3.184984291198969
"CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(Cl)ccc3OC(C)C)n2)cc1
",5.4614,0.528486671452,2.0775931266494307
"O=C(CCCc1ccccn1)N[C@@H](c1ccc(F)cc1)C1CCCC1
",4.5911,0.765390703649,2.5466493545143365
"CCc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1C
",4.95794,0.486979848497,3.2994189593363004
"COc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3oc(C)nc3c2)C1
",3.13642,0.757445198899,2.6329379238662707
"Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)Nc3ccccc3)c3cc(F)ccc32)c1
",5.11462,0.5827810054029999,3.334367884234654
"COc1cccc(C(=O)c2cc3cccc(OC)c3o2)c1
",3.681,0.666142449024,1.9339290050475544
"CCCC[NH+](C)[C@H]1CC[C@H]([NH3+])C1
",-0.5358,0.594064046387,6.1300344165332685
"COC[C@@H](C)Oc1cncc(C[NH2+]C(C)C)n1
",0.3621,0.7640581741329999,4.107471453087247
"Cc1cc(F)ccc1NCC(=O)N[C@@H]1CCCC[C@@H]1C
",3.24092,0.873308121189,2.6810246206076727
"N#Cc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1
",4.1292800000000005,0.652625807566,2.1790453500473093
"Cn1cccc1/C=N/NC(=O)CC1=CC(=O)N=N1
",0.7416,0.636611983412,3.390021760833544
"COc1ccc2c(c1)c(/C=N/Nc1nnc3c(n1)[nH]c1ccccc13)c(C)n2C
",3.76082,0.352258945233,2.6899896467959508
"CCc1nnc(Cn2cnc(C3CCC3)cc2=O)o1
",1.5045,0.840548237789,2.7138027896783634
"CNc1ccc(C[NH+]2CCc3c(cccc3N3CCOC3=O)C2)cc1[N+](=O)[O-]
",1.7343,0.6110563428600001,4.0131446540435585
"CCN(CC)c1ncc(CN[C@H]2CC[C@H]([NH+](C)C)C2)s1
",1.1445,0.801807176426,4.3762018184098705
"CC(C)CCOc1ccccc1C[NH+]1CCC[C@H](C[NH3+])C1
",1.1483,0.787438321397,4.533749203890164
"COc1ccc(CNC(=O)Nc2ccc3c(c2)oc2ccccc23)cc1O
",4.6219,0.4725873839370001,2.0427312872818066
"C[N+]1([O-])CCC[C@@H]1c1cccnc1
",1.8609,0.488960728889,3.9283020278535137
"CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12
",2.8057,0.401882875401,2.5877515790792174
"CCCc1cc(NS(=O)(=O)c2cccc(Cl)c2)n(C)n1
",2.8268,0.916562515994,2.262904326859968
"Clc1ccccc1OC[C@H]1CCC[NH+](CC2=CCCOC2)C1
",2.3604,0.8417956509379999,4.383928644786764
"Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(Br)c1
",4.22644,0.639242829461,1.8684897742783235
"COc1ncccc1C(=O)N1CCN(Cc2csc(C)n2)CC1
",1.81312,0.860503289578,2.1780180946521543
"CC(C)[NH+]1CCC(CNC(=O)C(=O)NC2CCCCC2)CC1
",0.2548,0.667864502105,3.4147722405614465
"COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1N
",3.6958,0.461274802615,2.126435861692165
"Cc1nc2ncnn2c(N2CCC[C@H](c3noc(C(C)C)n3)C2)c1C
",2.63154,0.721252926867,3.356357123997409
"C[C@@H]([NH3+])c1ccnc(Sc2cccc(Cl)c2)c1
",3.1891,0.912383281693,3.40289849891376
"CCCCN(C)S(=O)(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.8059999999999999,0.7663214944460001,3.4032996471756918
"Cc1ccccc1Nc1c(-c2ccncc2)nc2ccc(Cl)cn12
",5.1017199999999985,0.54377264205,2.2357818149790294
"CC[C@@H](CO)N1CC[NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)CC1
",0.8744,0.830411185825,4.872495916117041
"COc1ccc(-c2cnnn2-c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1
",3.9139,0.412204853443,2.252521302608333
"Cc1ccccc1[C@H]1CCN(C(=O)CSCc2ccncc2)C1
",3.63932,0.818900112667,2.598299789932227
"Cn1c(C[NH+](C)C[C@@H](O)CN2CCOCC2)nnc1C1CC1
",-1.5997,0.6731700726309999,4.205886037418944
"C[NH+]1CCN(c2ccc(NCc3ccn(-c4ccccc4)n3)c[nH+]2)CC1
",0.6332,0.722846404897,4.0626370818712525
"CCOC(=O)C1=C(C)N=C(C(=O)[C@@H](C)Sc2nncs2)[C@H]1C
",2.5156,0.584149401441,3.802825094490904
"Cc1cc(C(=O)N2CCN(C(=O)N[C@@H](C)COc3ccc(F)cc3)CC2)on1
",2.05702,0.8481836536920001,2.714764364364884
"C[C@H]1CCCC[C@@H]1NC(=O)C[S@@](=O)Cc1ncn(-c2ccccc2)n1
",2.2109,0.859142076587,3.5758112241692066
"Cn1ccnc1[C@H](NC(=O)c1cccc(Cl)c1)c1ccc(F)cc1
",3.732,0.761797891347,2.435408499343765
"C[C@@H](CNC(=O)N1CCC(OC[C@H]2CCCO2)CC1)C[NH+]1CCCCC1
",1.0609,0.716124593204,4.2954342227192255
"COCC[C@H](C)C(=O)Nc1ccc2c3c(cccc13)CC2
",3.5495,0.8893274276700001,2.649048229813067
"Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cccc([N+](=O)[O-])c4C)c3c2c1
",3.3064400000000003,0.317460210235,2.4531709044272088
"CC[NH2+][C@@H](c1ccc(SC)cc1)c1ccc(Cl)s1
",3.7961,0.805698311302,3.74068863265788
"C[C@H](CCCO)[NH2+]C/C=C/c1ccc(C#N)cc1
",1.29588,0.768945358656,3.8049727955538066
"CC(C)(CCCO)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
",1.8133,0.5986565865510001,2.778111201545263
"COc1ccc(Cl)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1C
",3.81752,0.664423333203,1.7698179725713743
"CCc1ocnc1C(=O)N(C)[C@H]1C[C@@](C)(OC)C1(C)C
",2.5126,0.848922536816,4.167438113247109
"O=C(CSc1ccc2c(c1)OCCO2)Nc1nc(-c2ccc(F)c(F)c2)cs1
",4.5903,0.5850169646769999,2.3043819036370223
"O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1cccs1
",1.9658,0.925003720867,1.9801572187057364
"CCc1nn(C)cc1NC(=O)C(=O)N1CC[C@@H](c2ccccc2)C1
",1.9371,0.881678657087,2.9233530694795125
"O=C(C[NH+]1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1)Nc1ccc(Cl)cc1
",2.9301,0.665747177817,3.165028108334412
"NC(=O)c1cccc(CS(=O)(=O)c2nc3ccccc3[n-]2)c1
",1.2648,0.7895601346610001,3.135638245524226
"C[C@@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@@H]1CCc2ccccc2C1
",2.5864,0.8356131743,3.3136745861412216
"CN(Cc1c(F)cccc1Cl)C(=O)Nc1cccc(C[NH+](C)C)c1
",2.7875,0.8493021592450001,2.9012950417522543
"CCC[C@@H](C[NH3+])N(C)C[C@@H]1CCC[NH+]1CC
",-0.604,0.625650455273,5.837411610194043
"CC[C@@H]1CCCC[C@H]1NC(=O)[C@](C)(N)C(F)(F)F
",2.3511,0.824328180035,3.666289325604773
"C[C@@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)Oc1ccc(F)cc1
",1.0793,0.85727154573,2.9627071373660616
"CCn1nc(C)c(CNC(=O)c2cc3sccc3n2CC)c1C
",3.4859400000000003,0.7611931709199999,2.517099388358448
"COc1ccc(CCCC(=O)Nc2cc(C)ccc2F)cc1F
",4.24322,0.829658543416,1.809446263358451
"Cc1ccc2c(c1)CCN2C(=O)c1cc2c(C)nn(C)c2s1
",3.45454,0.6754205565100001,2.3973613224473027
"Cc1ccc(C(=O)N2CC[C@H](N(C(=O)c3ccc(C)cn3)C3CC3)C2)nc1
",2.61274,0.833941039936,2.9497628384253964
"CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
",3.7243,0.776818389549,2.3887306892811484
"CC[C@@H]1CN(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c2ccccc2O1
",4.0809,0.6905515915189999,2.9248792053748485
"O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1Cl
",3.7942,0.908874293638,1.5778117336842217
"CCOc1ccc(F)c(C(=O)NC[C@@H](O)c2ccccc2Cl)c1F
",3.4803,0.81537215201,2.598376434349936
"CC(C)CC1(CNC(=O)c2cnn(C)c2)CCCC1
",2.7564,0.882755463731,2.6091946619570283
"Cc1c(Cl)cccc1NCC(F)(F)F
",3.62262,0.786783766375,2.0367167603283125
"COc1ccc(/C=C/C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1OC
",3.2193,0.6961187432439999,2.2657575302695907
"C[C@H](C1CC1)N(C)C(=O)c1cn(C2C[NH2+]C2)nn1
",-0.7333,0.799861278393,4.1430500510714
"CCOC(=O)[C@H](C)Nc1ccc(C(=O)N(C)C)cn1
",1.1469,0.818758543968,2.5948977158013413
"Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCCCCC3)cc12
",2.92022,0.7923073844130001,3.0585252420639364
"Cn1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)[NH+](CC2CCC2)C3)n1
",0.3395,0.894698020255,5.349534752813139
"C[C@@H]1C[C@H]1NC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1
",2.0141,0.8770814237710001,2.697113898355015
"Cc1[nH]nc(CCl)c1S(=O)(=O)N(C)[C@H](C)Cc1cccs1
",2.77012,0.8122662731,3.2793863674648875
"COCC1CCN(C(=O)N[C@H]2CCCN(c3ccc(C)cc3)C2=O)CC1
",2.55842,0.896818177612,2.6899163441668015
"COc1ccc(-c2nnc(NC(=O)c3ccc(Br)cc3)o2)c(OC)c1
",3.7686,0.676361492496,2.0349576283759934
"O=C([O-])/C=C\c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",1.0144,0.7888121478290001,2.3397518342522474
"c1ccc(Cn2ncc3c2CCC[C@@H]3[NH2+]Cc2cccs2)cc1
",3.1339,0.7583274407080001,3.5773431783413527
"CC(C)C[C@@H](C)[NH2+]Cc1ccc(F)c(Br)c1
",3.0862,0.8470667625239999,3.7933349094161697
"CC(=O)c1ccc(N2CC[C@@H](COCc3ccccc3)C2)c([N+](=O)[O-])c1
",3.8405,0.415555798929,2.5391354709859293
"COc1ccc(-c2csc(Nc3nc(=O)[nH]c4ccccc34)n2)cc1OC
",3.8074,0.530572218953,2.2709212281102107
"CC(C)C[C@]1(C)C[NH2+][C@H]2CCC(C)(C)[C@@H]2O1
",1.942,0.769253019782,5.196886996435707
"CCONC(=O)c1cc(C)nc2cc(F)ccc12
",2.36362,0.848915581559,2.183470195222684
"O=C(c1ccc(Cl)c(Cl)c1)N1CCS[C@H]1c1ccc2c(c1)OCO2
",4.6099,0.726939247675,2.755852262869244
"C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
",2.915,0.84929103868,2.6678084297191624
"COc1ccc(NC(=O)C(=O)NCC2(O)CCCCC2)cc1
",1.4451,0.742103539304,2.07019233981703
"CCOc1ccccc1OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
",2.6324,0.599834269526,2.59946296521038
"Cc1cc(C)c(S(=O)(=O)NCCC(=O)N[C@@H]2CCCC[C@H]2C)c(C)c1
",2.97516,0.804627942648,2.902454647688936
"COc1ccc([C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C2CCOCC2)cc1
",4.2133,0.667087698722,2.8064866839580898
"COCC[C@H](C)[NH2+]Cc1ccc([N+](=O)[O-])c(F)c1
",1.2223,0.596682751317,3.792502170380661
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(COc3ccc(Cl)cc3Cl)on2)C1
",2.3558,0.7835367195790001,3.8487556524790842
"O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1cc(F)ccc1F
",1.4052,0.8246385341600001,3.2274785680503744
"COc1cccc(C(=O)N2CCc3nc(-c4ccccn4)nc(N4CCCC4)c3C2)c1
",3.3459,0.638806082789,2.3712641431628363
"C[NH+](CCOc1cccc(Cl)c1)CC(=O)N1CCNC1=O
",-0.2147,0.7889570979180001,3.7445842402433143
"C[NH2+][C@H](CCC(C)C)[C@H]1CN(C)CCO1
",0.315,0.7317328852689999,4.470699509016132
"COc1ccc(C[NH+]2CC[C@H](n3nc(C)cc3C)C2)cc1Cn1cncn1
",1.17824,0.719514642761,4.256597403284181
"Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)C2)cc1F
",2.89292,0.7227169427240001,3.116942079527224
"COC(=O)[C@H]1C=CS[C@H]1NC(=O)CSC1[NH+]=c2ccccc2=[NH+]1
",-3.3906,0.492798814293,5.285174796991268
"CC[NH+](CC)CCn1c(-c2cccc(OC)c2)nc2ccccc21
",2.6366,0.721914387368,2.9544889912809875
"C[C@@H]1C[C@H](NC(=O)N2CCSCC2)CC[NH+]1Cc1ccccc1
",1.3808,0.8855736007889999,4.311885524456638
"Cc1cccc(-c2noc([S-])n2)c1
",1.95082,0.649326954585,2.864098377867453
"COc1ccc(CNS(=O)(=O)c2c[nH]nc2N)cc1
",0.479,0.7535679727529999,2.477873036412761
"Cc1c(C(=O)N/N=C\c2ccc(-c3ccc(Br)cc3)o2)sc(N)c1C#N
",4.2968,0.4571070867530001,2.602378909906232
"COC(C)(C)CNC(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F
",3.2299,0.8568913665219999,3.250119078516196
"COC(C)(C)CNC(=O)C[C@@H](NC(N)=O)c1ccccc1C
",1.63572,0.720595656126,2.8357270799965986
"COCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",-0.0184,0.770608458153,2.9039114892654787
"CCC(CC)[C@@]1([NH3+])CCCCc2ccccc21
",3.2864,0.761413833876,3.5218225373753
"Cc1cc(C)cc(NC(=O)CNc2cc3c(cc2Cl)NC(=O)CO3)c1
",3.33834,0.767524027354,2.3404677196931267
"Cc1ccccc1CN(Cc1cccnc1)C(=O)CN1C(=O)NC(C)(C)C1=O
",2.24922,0.781269648311,2.3261903848993484
"Cc1cccc(C(C)C)c1NC(=O)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1
",4.38822,0.828675836517,2.6812254984538453
"COC(=O)c1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)nc1
",3.7083,0.777303984983,2.6034956204505715
"NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
",0.6994,0.8776726591959999,2.076797442336746
"Cc1cc(C)cc(NC(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)c1
",2.20844,0.8195949507189999,2.66349197540684
"COC(=O)C1=C(C)N=C(C(=O)N2CCC(CC(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)CC2)[C@H]1C
",3.1985200000000003,0.578665128085,3.5998110006136037
"CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1
",2.3297,0.819148158543,3.348800695140321
"CC(C)n1c(CNC(=O)Nc2cc(Cl)ccc2F)n[nH]c1=S
",3.63579,0.7225330404800001,2.484777972571372
"C=CCN(CC(=O)[O-])C(=O)c1cc(OC)ccc1Br
",0.8358,0.737644521648,2.723687857551667
"CCn1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)ccc1=O
",2.929,0.650918184228,2.4748579241409057
"Cc1ccc(N2C[C@@H](C(=O)NCc3csc(=O)[nH]3)CCC2=O)cc1C
",2.1126400000000003,0.88053548724,3.0550162851179783
"COc1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)sc2c1
",3.58258,0.7390195643080001,2.4872691499995754
"CC[C@H](C)OCC(=O)Nc1cn(C)nc1-c1ccccc1
",2.8407,0.882217580714,2.6674614240764303
"Cc1nc(C(=O)N2C[C@H]3CCCC[C@@H]3C2)cs1
",2.71372,0.763929696262,3.010434472990859
"CC[C@@H](Nc1cccc(F)c1C(N)=S)C(C)C
",3.3064,0.7778508076890001,2.8147511912214536
"CCOC(=O)c1nnnn1[C@@H]1CCOC2(CCSCC2)C1
",1.4671,0.789588198577,4.230086584465086
"C=CC[NH+](CCO)Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2
",0.8116,0.741864007904,4.054481230172923
"COC[C@H](C)OC(=O)/C=C/c1ccc(Cl)nc1
",2.3263,0.460905542534,2.8583097509595863
"CCc1nn(C)cc1NC(=O)N[C@H]1CC[C@H](C)c2ccccc21
",3.7426,0.880513974746,3.3550418653075673
"CC(C)CC1(CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CCCC1
",2.5527,0.7267568003110001,2.60039365375906
"CCO[C@@H]1C[C@@H]1C(=O)NCc1csc(-c2ccccc2)n1
",2.8513,0.885940533025,2.989117942856115
"Cc1nn(C)c(C)c1C(=O)C(=O)Nc1nc2n(c1C#N)CCS2
",1.03222,0.674640785857,3.1677243883584487
"O=C1[C@H](c2ccc(F)cc2)N(CCc2ccccc2Cl)C(=O)CN1C1CCCCC1
",4.7664,0.6576902885279999,2.840421647485813
"CC[C@@H](C)N(CC)c1cccc(F)c1C#N
",3.3221800000000004,0.763939941087,2.8657810632623253
"CC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl
",-0.0461,0.465366549842,3.657215656032085
"CNC(=O)c1cccc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@@H]2C)c1
",0.3295,0.7526424797139999,4.3284737254634384
"C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N(C)Cc1ccccc1
",5.1825,0.470349721606,2.8147824086973383
"C/C(CC(=O)Nc1ccc(F)cc1F)=N\NC(=O)c1ccc(O)cc1
",2.8049,0.570041116569,2.114981670959251
"CC(C)[C@@H]1NC(=O)c2ccccc2N(CC(=O)Nc2nccs2)C1=O
",1.8828,0.878445855014,2.8356299114916053
"COC(=O)C(C)(C)C[NH+]1CCC[C@@H](C(N)=S)C1
",-0.2334,0.558822954062,4.8717575499139345
"C[C@@H]1CCCCN1C(=O)CSc1ccc(-c2ccc(F)cc2)nn1
",3.7758,0.767875160651,2.6290495872839585
"CCOCC[NH+](C)CC(=O)Nc1nccs1
",-0.3672,0.667193369449,4.101654623190767
"CCc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C(N)=O)cc1
",3.37062,0.709481326927,2.3746121817713526
"C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
",4.387,0.7202313913259999,4.1548635710507575
"Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1F
",4.2160199999999985,0.6810437273409999,2.332189697715103
"Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1
",4.76812,0.65737263774,2.142159023952603
"CCS(=O)(=O)NCCNS(=O)(=O)c1ccccc1Cl
",0.5576,0.729825437351,2.128686047596915
"C[C@@H](CC(=O)OCC(N)=O)c1ccc(F)cc1
",1.3478,0.7969265846960001,2.3748659738301487
"CCn1c(SCc2ccccc2C#N)nnc1N1CCOCC1
",2.29858,0.785571414229,2.359994882043868
"CC(C)(C)C(=O)ON=C(c1cccs1)c1cccs1
",4.1513,0.465519626769,2.7189842120295964
"O=C(Nc1ccc2c(c1)COC2)C(=O)N1C[C@H]2CCC[C@@H]2C1
",1.9138,0.8109249252230001,3.23950831564475
"COC(=O)[C@H]1CCCCN1Cc1c(C)nc2sccn12
",2.23172,0.816318708257,2.9714609715739537
"C[C@H]1CN(Cc2ccc(Cl)nc2)CC[NH2+]1
",0.5025,0.7606359675390001,3.9327281396338303
"Cc1cc(N2CCC[C@@H](OC(=O)/C=C/c3nc4ccccc4s3)C2)nc(C)[nH+]1
",3.34764,0.4912145575899999,3.760758478829884
"Cc1n[nH]c(C)c1NC(=O)[C@@H](C)OCc1ccccc1
",2.5703400000000003,0.877495007634,2.5198279322448616
"Cc1nc(SCC(=O)NCC(=O)N2CCCC2)c(C#N)c(C)c1C
",1.70924,0.8268523456039999,2.413285251542467
"CCCNc1ccc(Cl)cc1C(=O)N[C@H]1CCCC1(C)C
",4.4704,0.8057723277509999,2.7900286542162505
"CCCN(C)S(=O)(=O)CCCC(=O)[O-]
",-0.8119,0.59029206878,3.0795613549229066
"C[C@H]([NH3+])c1nc(-c2nc([C@@H]3CSCCO3)no2)cs1
",1.3005,0.929109661041,4.494008722786707
"C[C@@H](SC1[NH+]=c2ccccc2=[NH+]1)C(=O)N[C@@H]1N=C2CCCC[C@@H]2S1
",-1.9639,0.618636422565,5.47443477000456
"CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
",3.1961,0.89383818029,2.6237103869644858
"CN(Cc1cccs1)C(=O)Nc1ccccn1
",2.807,0.900262000652,2.077304258449661
"CSc1ccsc1C(=O)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1
",3.0007,0.825082987944,2.9875878988382483
"O=C(COc1cccc(NC(=O)c2ccco2)c1)Oc1ccccc1
",3.5163,0.537344556058,1.8588276323831752
"CC(C)COc1ncc(CNC(=O)c2[nH]ncc2Br)cc1Cl
",3.1854,0.785934529957,2.631563962483101
"CC[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(OC)cc2)CC1
",1.40178,0.609685741654,3.8334512883786935
"COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C
",2.76556,0.755226094027,2.169955664879064
"c1ccc(CCC[NH+]2CCC([NH+]3CCCCCC3)CC2)cc1
",1.1254,0.817104845064,4.3601394411028425
"COc1ccc(C[C@H]([NH3+])Cc2cc(Cl)ccc2Cl)cn1
",2.7927,0.917079732424,3.2150902948822244
"C[C@H](CCc1cccc(F)c1)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",2.9175,0.721079658994,2.8205035266845067
"COCc1cccc(NC(=O)NCCc2nc3ccccc3[nH]2)c1
",3.0735,0.643981507417,2.0202545622317767
"Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C[NH3+])c(F)c1
",1.27452,0.8446029901209999,3.381756855603755
"Cc1ccc(CNC(=O)CS[C@@H]2CCS(=O)(=O)C2)s1
",1.59302,0.903059758719,3.049324438246489
"CCN(C(=O)Nc1cc(C(=O)NC)ccc1OC)[C@@H](C)c1ccc(F)cc1
",3.8089,0.784145737264,2.5315148955432427
"COc1ccccc1C(C)(C)NC(=O)N[C@@H]1CCCn2c(C)nnc21
",2.66452,0.890752773649,3.0995870543487483
"CCN(C(=O)CN1CCC[NH+](CC(=O)N2CCCC2)CC1)c1ccccc1
",0.2525,0.79663087279,3.638790571218919
"C[C@@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
",4.6103,0.466276500959,2.5407069537835216
"CCC(CC)c1nnc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)s1
",3.2386,0.798465658,2.315246090703305
"COC[C@H](O)CNc1cc2ccccc2c(Cl)n1
",2.3074,0.8170153634270001,2.7325664607121785
"COc1cc(CSc2ncc[nH]2)ccc1SC
",3.4325,0.823936139199,2.5055686226568827
"CCNC(=O)c1cc2cn(C3CCCC3)cc2s1
",3.5676,0.879307966374,2.611160100548126
"C#CCOCC1CCN(C(=O)c2cccc3ccccc23)CC1
",3.3418,0.628476235831,2.1732453986913995
"CCC[C@H](C)N1C[C@H](C(=O)Nc2ccc(C)cc2)CC1=O
",2.9706200000000003,0.896442121218,2.6956908219273004
"CCn1nc(C)c(Nc2nc(Cl)c(C(=O)OC)s2)c1C
",3.15994,0.865589460935,2.5899978466734894
"C#CCNC(=O)c1ccccc1NC(=O)c1cc(C(C)C)no1
",2.4133,0.830649288893,2.3815953018199867
"O=C(CCc1ccco1)N1CCC(Nc2cccnn2)CC1
",2.1053,0.919018545708,2.3786033571867566
"[NH3+]C[C@H]1CC[C@@H](C(=O)N2CCCC[C@@H]2CO)O1
",-0.8507,0.709630487309,4.142330415986966
"c1cc(N2CCC[C@H]([NH+]3CCCC3)C2)c2sccc2[nH+]1
",1.3629,0.895399975071,5.354869635541567
"CCOC1CCN(/C(NCC2([NH+](C)C)CCOCC2)=[NH+]\C)CC1
",-2.1630000000000003,0.421847263429,4.3425946842164365
"CC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1C
",2.36974,0.755461796979,2.136410690751996
"CC1(CNC(=O)NC[C@H]2CCC[C@H]2O)CCCC1
",2.0269,0.7220640729209999,3.27910277415579
"N#CCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)CCC3)cc1
",3.40728,0.808150230418,2.2081831645222696
"CCCNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1
",3.34982,0.653618298363,2.3845648963422423
"O=C(CC/C=C/c1ccccc1)Oc1ccccc1
",4.0856,0.569579193745,1.7894418006673742
"C=C1c2ccccc2C(=O)N1CC(=O)Nc1sc2c(c1C)CCCC2
",4.00052,0.875523587411,2.5123184084409993
"COc1ccc(/C=C2\N=C([S-])N(c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1
",4.0132,0.547509582723,2.8162698823250008
"O=S(=O)(Cc1nnnn1C1CC1)C[C@H]1CCCO1
",0.1018,0.7755705259899999,3.2411003973637627
"CC/[NH+]=C(/NCC1(O)CCOCC1)N1CC[C@@H](Oc2ccccc2)C1
",-0.2727,0.522204247361,3.711304359783041
"COc1ccc2c(c1)[C@]([NH3+])(c1noc(C(F)(F)F)n1)CC2
",1.5287,0.920858818699,3.765652526895295
"CCc1cc2c(=O)n(CC3CCCC3)cnc2s1
",3.2106,0.838094991678,2.3814630591280093
"Cc1noc([C@H](C)OC(=O)[C@@H]2C[C@@H]2C)n1
",1.63822,0.7153536191240001,3.501757337565711
"CC[C@H](C(=O)Nc1nc(C)cs1)n1c(C)cc(C)nc1=O
",2.21486,0.941831056889,2.9471515496511227
"CN(Cc1nnc(C2CC2)n1C)C(=O)[C@H]1SCCc2sccc21
",2.7430000000000003,0.847985664962,3.59242816933698
"C[NH+](C)[C@@H]1N(C(=O)c2cccc(Br)c2)N=C2c3ccccc3S(=O)(=O)N21
",0.6991,0.7668008463529999,3.8535690988445577
"O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1O
",2.3085,0.388944850042,2.1747315002995595
"O=C(CN1C(=O)CCc2cc(Br)ccc21)NC1CCCCCC1
",3.5673,0.796973104753,2.1343985142325743
"[NH3+][C@@H]1CCC[C@H]1C(=O)Nc1cc(Br)ccc1O
",1.5038,0.730926649917,3.602743474627519
"Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1
",3.4673,0.511948661922,2.2319898875303767
"CCN(CC)C(=O)CCC(=O)N[C@H](C)C(C)(C)C
",2.1858,0.7940805548569999,2.7360736808577624
"Cc1nn(C)c(C(=O)N2C[C@@H](C)[C@@H](C)C2)c1N
",1.03872,0.8028982152770001,3.3620529345293213
"Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)CC1
",2.19042,0.692410814597,3.678225042447865
"Cc1ccsc1CNC(=O)NNC(=O)c1oc2ccccc2c1C
",3.2553400000000003,0.628013051515,2.3714588220895667
"Cc1cccc(NC(=O)c2c([O-])nnc(-c3ccccc3)c2-c2ccccc2)n1
",3.83992,0.561711621742,2.5047215149278177
"O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(-c2ccccc2F)s1
",2.14,0.777567111127,2.8980377237128394
"C[C@@H](NC(=O)NC(CO)CO)c1ccc(-c2cncnc2)cc1
",0.857,0.641916970705,2.7500750332423043
"CCCn1ncnc1C[C@H]([NH2+]C)c1cscc1C
",1.53502,0.8689666381000001,4.2075565059610485
"C[C@@H]1CCC[C@@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1F
",2.6117,0.732380144005,2.8531335274975897
"O=C(Nc1nnc(Cc2cccs2)o1)c1ccc([N+](=O)[O-])s1
",2.9439,0.5609860983330001,2.6520332472966466
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NCC1(c2ccccc2)CCC1
",3.4873,0.7957343973109999,3.6101147994671465
"O=C(c1csc(Nc2ccccn2)n1)N1CCN(c2ccc(F)cc2)CC1
",3.3832,0.7338264658589999,2.1615008401242903
"C[C@H]1CCCC[C@H]1OCCNC(=O)c1ccc(Cl)o1
",3.2581,0.8311944856110001,3.0747629885209733
"CC(C)c1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1
",3.2201,0.787701999111,2.066864270015253
"CCc1ccc(N2C[C@@H](C(=O)NCCCCl)CC2=O)cc1
",2.347,0.648289244601,2.473751384963
"COc1ccc2c(c1)=C(CCNC1=N[C@H](c3ccccc3)N3C(=O)C[C@H](C)N[C@H]3N1)C[NH+]=2
",-1.3086,0.496721111082,4.861092449991476
"COCCn1c(C)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1C
",3.50204,0.629552229146,2.3949737202328905
"Cn1ccnc1[C@@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)c1ccccc1
",4.6453,0.470050344906,2.669349311121902
"CC[C@H](NC(=O)NCc1ccc(C)cc1OC(C)(C)C)c1nccs1
",4.57932,0.756557802604,2.9286091565943284
"CCc1ccc(NC(=O)C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1
",3.5773,0.590057126758,2.616582474052928
"Cc1cc(C)cc(N(Cc2ccc(F)cc2)C2=[NH+][C@@H]3CS(=O)(=O)C[C@@H]3S2)c1
",1.79814,0.852173684041,4.087423610073343
"COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2C)cc1
",5.00054,0.480786700538,2.1792968854205785
"C[C@@H](CC(N)=O)[NH2+]C[C@](C)(O)c1ccc(F)cc1
",-0.1395,0.68209999894,3.9434458171422175
"CC(C)(C)N(Cc1ccccc1)C(=O)C[NH+]1CCC(Oc2ccccn2)CC1
",2.335,0.8352035857529999,3.3643450446626635
"O=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-n1cccn1
",2.3185,0.650540693295,2.0653245632366217
"COCC(=O)N1CCC(c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)CC1
",1.0034,0.758783746645,2.66761758424312
"COC(=O)[C@@H]1CN(C(=O)c2ccc(F)nc2)C[C@H]1C
",1.1018,0.601688632633,3.1163443494677185
"Cc1cccc(-n2cc(CN3CC(c4cc[nH+]cc4)C3)cn2)c1
",2.59422,0.740521397178,3.2153379360048326
"COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccco2)cc(OC)c1OC
",5.2849,0.531940832503,3.3500272361435623
"C[C@H]1CC[C@H](C(=O)NC[C@@H]2CN(C)CCO2)C[C@@H]1[NH3+]
",-0.5201,0.7538563172480001,4.2304149582365085
"Cc1nc2ccccc2n1Cc1cc(C(=O)N(C)[C@@H](C)c2nccs2)no1
",3.67072,0.512841259289,3.052016045744393
"CCC1(CNC(=O)NCCc2sc(C)nc2C)CCC1
",3.18194,0.834348016911,2.6617692219648643
"CC[C@@](C)([C@@H](NC)c1cscc1Br)[NH+]1CCCCC1
",3.0086,0.8291115739380001,5.163915238158127
"C[C@H](COc1ccccc1)OC(=O)[C@H]1CCOc2ccccc21
",3.5634,0.772769358758,2.8799535883491654
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)Cn1ccc(=O)n(C)c1=O
",0.7107399999999999,0.664941632116,2.4851347270669404
"C[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1Br
",3.6297,0.868259916662,2.3465062289481584
"O=C(c1ccc2nonc2c1)N1CCCC[C@@H]1CN1CCOCC1
",1.5497,0.8580359066399998,2.8270780200881434
"COc1ccc([N+](=O)[O-])c(C(=O)OCc2ccc(-n3ccnc3)nc2)c1
",2.5411,0.379246182371,2.3351924832266544
"C[C@@H]1[NH2+][C@H](C)CC[C@H]1NC(=O)[C@@H]1COc2ccccc2O1
",0.4454,0.848600417578,4.275292857205118
"Cc1ncc(N)cc1C(=O)N(C)CC(C)(C)O
",0.81512,0.828296853169,2.6469025958265693
"Cc1ccc(-n2c(-n3cccc3)c(C#N)c3nc4ccccc4nc32)cc1
",4.5445,0.4491903792800001,2.5171875002995616
"CC[C@@](C)([NH3+])C(=O)NC[C@H]1CC[NH+](C(C)C)C1
",-1.1736,0.589752015459,5.5965127236792735
"Cc1ccc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)cc1
",3.87176,0.800909231928,2.4869600800416123
"Cc1ccc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)s1
",2.41166,0.8491817936689999,4.07449020562983
"CCc1n[nH]c(=S)n1CCNC(=O)c1cc(Br)ccc1F
",2.83469,0.7872428392380001,2.404756087275672
"CC(C)(CNC(=O)N[C@@H]1C[C@H]1c1ccccc1)c1ccncc1
",3.2145,0.877206429862,3.016786685103156
"O=C([C@H]1CCCN(C2CC[NH+](Cc3cccc(O)c3)CC2)C1)N1CCCC1
",1.2739,0.846683686493,3.765904982124469
"C/[NH+]=C(\NCc1cccc(F)c1)NCC1CC[NH+](C)CC1
",-1.504,0.42703963319,4.129160543509092
"C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1cccs1
",2.1157,0.853515119079,2.3668825453280604
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(CC#N)cc1
",4.7609,0.6868602796269999,2.2692707961022283
"O=S(=O)(c1ccccc1F)N1CCN(CCO)CC1
",0.1243,0.8775608693729999,1.88976418300202
"N#CC(C#N)=N/C(C#N)=C(\N)Cl
",0.36474,0.363950638311,4.2511594274128
"Cc1cccc(OCCNC(=O)C[NH+]2CC(n3nc(C)cc3C)C2)c1
",0.4431600000000001,0.732665939324,3.2252903570557634
"CC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)cc1
",4.0801,0.598669517191,2.0428163080511723
"C[NH+](C)[C@H](CNCc1cnn(-c2ccc(F)cc2)c1)c1cccc(F)c1
",2.1259,0.681909171609,3.4335652007156585
"COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1
",4.0017,0.553233470392,2.430826707410596
"C[C@]1(O)CCOC[C@H]1S(=O)(=O)C1CCCCC1
",1.2738,0.8232611082879999,3.6572649148893843
"COc1ncccc1CNC(=O)CCOc1c(C)cccc1C
",2.7923400000000003,0.848248191881,2.0541875836247208
"Cc1nc(C)c(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)s1
",3.91044,0.752896671831,2.124442968240107
"CC1=NC(c2ccccc2)=NC(=O)[C@@H]1CCC(=O)Nc1cnc2c(c1)CNN2C(C)C
",3.0974,0.741650574663,3.6979940122839943
"CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1OCC
",4.1864,0.704011574272,1.9672901466473596
"CCC(CC)(CC)CNC(=O)Cc1ccc(C)c(O)c1
",3.57572,0.7804996898700001,2.4028260518016946
"Cc1n[nH]c(-c2cccc(CNC(=O)[C@H]3CC=CCC3)c2)n1
",2.7526200000000003,0.8476500975300001,3.0647040723368857
"CC(=O)NCC(=O)c1ccc([N+](=O)[O-])cc1
",0.9136,0.47252158732,1.86928657910504
"O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1cc2ccoc2s1
",3.5983,0.704737326126,2.5437738683618782
"Cc1ccc(NC(=S)NNC(=O)CNC(=O)c2ccc3c(c2)CCC3)c(C)c1
",2.53974,0.470845752835,2.1661277004562365
"CC(=O)N[C@@H](C(=O)N[C@H]1CCSc2c(F)cccc21)C1CCCC1
",3.1737,0.864289664529,3.2756420978552523
"Cn1c(=O)ccn(CC(=O)OC[C@H]2CCCCO2)c1=O
",-0.3407,0.731177066327,2.9135260091679385
"COC[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)C)C(N)=O
",1.8792,0.7879478254819999,2.773585528815458
"CCC[C@@]1(Cc2cccc(C(F)(F)F)c2)CCC[NH2+]1
",3.144,0.8550978259049999,3.919134597898157
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](CC(C)C)c2cccs2)C1
",2.2025,0.8337112085519999,4.143759099587688
"O=C(N[C@H]1CCN(c2ccccc2)C1)N1CCc2cc(F)ccc2C1
",3.1723,0.899123409446,2.5459248023541683
"NS(=O)(=O)c1ccc(NC2=CC(=O)N(CCc3ccccc3)C2=O)cc1
",1.2413,0.751496855257,2.275981438884104
"Cc1n[nH]cc1CNC(=O)c1cc2c(s1)CC[C@H](C)C2
",2.83442,0.906212199491,3.3362828339221315
"O=C1NC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1
",3.3666,0.828416496934,2.3444261402190243
"COC[C@H]1CCCN1C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1
",2.46368,0.8729657534190001,3.0459633296137887
"Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)n(Cc4ccccc4)c3nc12
",2.39352,0.515748966745,2.397091776203954
"C[C@H]1C[C@@H]([NH2+][C@@H]2CCOC2)c2ccccc2S1
",1.9643,0.872880895622,4.653566877525428
"Cc1ccc(NCCCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])[nH+]c1
",2.60272,0.454435230635,3.1213223562288253
"CC(C)N(C[C@H]1CCCCO1)C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",1.9677,0.715018081077,3.365682432960414
"CCOC(=O)[C@@H]1CCC[NH+](Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)C1
",2.67482,0.570062419272,4.100667398948504
"O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl
",4.8394,0.7137658884289999,1.950238398395612
"CCOc1ccccc1CNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21
",3.4246,0.7957203683230001,2.234892271948574
"COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1
",4.022,0.54157168357,2.301438843462538
"CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
",2.4946,0.8863659888240001,2.038769304917176
"CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1nnc(-c2ccncc2)s1
",4.1694,0.780954021398,3.8735164995159628
"COc1cccc(O[C@@H]2CCCCC[C@@H]2[NH3+])c1
",2.0172,0.820092514388,3.337669951797765
"Cc1cc(C)n(-c2ccc(NCC(=O)NC3(C#N)CCCCC3)cc2F)n1
",3.38282,0.8298556340180001,2.5685111845100863
"OC[C@@H]1C[NH+]1C1CCCCC1
",-0.4215,0.541098887064,5.1287451505244555
"O=C1N=C(SCc2cccc(F)c2)N=C2[C@@H]1SC(=S)N2c1ccc(Cl)cc1
",4.9139,0.613008170546,3.5041325292608763
"CC(C)Oc1ccc(NC(=O)[C@@H]2CN(C)CCO2)c(F)c1
",1.882,0.927327442459,2.7479721555425107
"CCC[C@H]1C[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
",3.00894,0.818667501615,2.995362765229346
"Cc1cc(Br)cnc1NCc1cccc(OCC(F)F)n1
",3.80352,0.8273961468950001,2.6175573101322995
"COc1cc2c(cc1NC(=O)C[C@H](O)c1ccccc1)oc1ccccc12
",4.6568,0.518349720199,2.5239018138224694
"CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1cc2cccn2cn1
",3.8588,0.550078625254,2.2907423940486997
"C#CCN1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
",1.4891,0.475360688909,2.409133413771251
"C[C@H]1CN(C(C)(C)CNC(=O)/C=C/c2cccs2)C[C@H](C)O1
",2.7653,0.842912407275,3.4194940226119632
"COc1cc(/C=C2/N=C(/C=C\c3ccccc3)OC2=O)cc(OC)c1OC
",3.722,0.560166975351,2.4164288589409177
"CC(C)CN(C(=O)CN1CCn2cccc2[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",2.0344,0.558796345851,3.1869667544354914
"CSc1nc2ncc(C#N)c([O-])c2s1
",1.35848,0.6883925306700001,3.6339728933844455
"CC(C)C[C@@H](C[NH3+])C(=O)N1CCC[C@@H]1C[NH+](C)C
",-0.9739,0.66329864928,4.824384278680678
"Brc1cccc([C@H]2N3CCCC[NH+]23)c1
",1.357,0.751315491701,4.5487715537655165
"Cc1ccc([C@H]([NH2+]CCNC(=O)c2ccccc2)C2CC2)cc1
",2.43952,0.758068384848,3.168842144592493
"COc1ccc(C(=O)Nc2nc(CC(=O)N3CCOCC3)cs2)cc1OC
",1.8139,0.813441634136,2.092096191608253
"COCCN(CC(C)C)C(=O)c1ccncc1Cl
",2.4796,0.796861845643,2.2240728828207987
"COC(=O)c1sc(NC(=O)C#Cc2ccccc2)nc1C1CC1
",2.7973,0.6911595722920001,2.6383525540389243
"CC(=O)NCCNS(=O)(=O)c1cccc2cc(C)cnc12
",0.95762,0.8170324259460001,2.2025139122093584
"CC(C)(C)Oc1cc(C(=O)Nc2nc(CC(N)=O)cs2)ccn1
",1.9955,0.8738110218619999,2.462095816929878
"CCCOC[C@@H](Cc1nccs1)[NH2+]C
",0.674,0.69125101939,4.18924057968842
"O=C(C[NH+]1CCN(Cc2ccc(Cl)cc2Cl)CC1)NC1CCCCCC1
",2.5329,0.745893344055,3.1894030279251986
"Cc1cccc(-n2ncc(C[NH2+]C3CC3)c2C(C)C)c1
",2.52992,0.888444639889,3.288131729457372
"CCOc1ccc(Cn2cnc3ccccc3c2=O)nc1
",2.2385,0.737416655709,2.0173132295116147
"CC(C)NC(=O)CN(C)C(=O)c1cccc(F)c1
",1.4223,0.889825833447,1.834751002914992
"CC[NH+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)Cc1ccc(Cl)s1
",2.5702,0.8193859652509999,4.0704724069574825
"CC[C@@H]1C=CC[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@@H]21
",0.1038,0.535067162783,4.11773319187211
"O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCCCC1
",4.0191,0.724224766471,1.9724145210145387
"Cc1nc(Nc2nccs2)cc([C@H]2CCCN2C(=O)c2cccnc2)n1
",3.35742,0.747825465572,3.0565890381158143
"NNC(=O)c1cccc(OCCSc2cccc(N)c2)c1
",2.0434,0.190559196373,2.10132438966294
"CCC1(CNC(=O)C(=O)Nc2c(C)c(C3CC3)nn2-c2ccccc2)CC1
",3.30302,0.756905139632,2.7311881156841764
"CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)Nc1ccccc12
",1.8932,0.776883799607,4.035025846984606
"CN1CCN(C(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)CC1
",1.1713,0.7685841978360001,2.231990322424382
"CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1
",-0.4188,0.6076153564010001,3.829422693295285
"COc1cccc(C(=O)NCc2ncn(C)n2)c1O
",0.4593,0.8524897472319999,2.422603370229888
"COc1ccccc1COC1CCN(C(=O)NCc2cc(C#N)ccc2F)CC1
",3.5967800000000003,0.788055927809,2.315420065172754
"Cc1c(C(=O)NCc2ccccn2)nnn1-c1cccc(Cl)c1
",2.55412,0.797370414812,2.1081936191276807
"CC(C)(C)n1cnnc1SCCOc1cccc(F)c1
",3.3433,0.614759464137,2.571902333852977
"C[C@H]1CC(C(=O)Oc2cccc(-n3cccn3)c2)C[C@H](C)O1
",2.9813,0.639297919648,3.190704435150245
"CO[C@H]1CCCC[C@H]1NC(=O)N[C@@H](C)c1cccc(-n2ccnc2)c1
",3.1901,0.863834011271,3.298440070323052
"CN(C)c1nc(CNC(=O)NCc2ccc(Cn3ccnc3)cc2)cs1
",2.4533,0.669583378923,2.4224331817713534
"CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1O
",5.2517,0.424201447539,2.9957383880032395
"O=C(Nc1ccc(F)c(F)c1F)N1CCCC[C@H]1Cc1ccccc1
",4.7330000000000005,0.7637190065430001,2.526036430606293
"O=C(NCCCn1cccc1)c1ccc(CN2CCc3ccccc3C2)cc1
",3.8665,0.618142304181,2.1295745511501507
"CCc1noc(CC)c1CNC(=O)N[C@H]1CCN(c2ccccc2)C1
",2.8775,0.840154987405,2.9381985378652318
"COc1ccccc1-c1ccc(C[NH+]2CC[C@@H]3CC[C@H](C2)N3C)cc1
",2.6136,0.920851369241,4.668009884550278
"CC(C)CC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
",2.3906,0.8788879790620001,2.6239898842663614
"O=C(Nc1ccccc1N1C(=O)CCC1=O)C1CCC1
",2.0786,0.860255364421,2.0204199162705585
"O=C(COc1ccc(F)cc1)N1CCNCC1
",0.6363,0.8551029492300001,1.8148235677118283
"CCc1nc(CS(=O)(=O)CC(F)(F)F)cs1
",2.1826,0.8470641757780001,2.7877693544692104
"CN1CCC[NH+](Cc2ccc([C@@H]3CCCCO3)o2)CC12CC[NH+](C)CC2
",0.2889,0.829181426136,5.8890040952580165
"C=CCN(CC=C)C[C@@H]1CCCC(C)(C)[C@H]1[NH2+]C
",2.0485,0.689735041019,4.596228215101401
"Cc1nc(SCC(=O)NC2CCCCC2)n(-c2ccccc2)c1C
",4.03014,0.803887965755,2.103809392618782
"CCc1nc([C@H]2CCC[NH+]2Cc2cc(Cl)ccc2OCC#N)no1
",2.10778,0.86907906896,4.4420468489864735
"O=C(Cc1cccc(Cl)c1)NCC[S@@](=O)Cc1ccccc1
",2.9476,0.837425859401,2.533967087446776
"Cc1ccn2/c(=N/C(=O)[C@@H]3CSCN3C(=O)C3CCCC3)[nH]nc2c1
",1.48982,0.8891736603779999,3.6969466147883088
"CC(C)COc1cccc(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)c1
",2.0428,0.794433592657,2.264338398395612
"CC1CC[NH+]([C@@H](CNCc2cnc(N(C)C)s2)c2cccs2)CC1
",2.4163,0.7904596504420001,4.302654269558206
"CCC[C@H]1CCN(C(=O)c2coc(CN3CC[NH+](Cc4ccccc4)CC3)n2)C1
",1.8375,0.779863880213,3.798719847644204
"COc1cccc(C[S@@](=O)Cc2ccon2)c1
",2.1321,0.8195538585940001,3.0548503434977485
"Cn1cnc(S(=O)(=O)NC2(c3ccc(Cl)cc3)CCOCC2)c1
",2.0577,0.914748663241,2.776803441612888
"CC(=O)N1CC[C@H](C[NH+](C)Cc2cccn2Cc2cccs2)C1
",1.481,0.8615152429549999,4.089716755033228
"CCn1c(C(=O)NC2CCCCCC2)cc2cc(S(=O)(=O)N(C)C)ccc21
",3.3641,0.7795156959880001,2.292050884914945
"O=C(NC[C@@H]1COc2ccccc2C1)c1cnn(-c2ccccc2)n1
",2.2484,0.796267355091,2.787335596077289
"Cn1cnc(S(=O)(=O)NCC2C(C)(C)C2(C)C)c1Cl
",2.0340000000000003,0.929945495361,3.0406152896783634
"Cc1nc(N)nc(C(Cl)(Cl)Cl)n1
",1.58892,0.6898029374690001,2.960724687958706
"COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@H]2C=C(C(C)C)N=N2)CCO3)CC1
",1.7498,0.711148398147,4.531912150593403
"CC[NH2+]C[C@@H]1CCCO[C@@H]1c1cc2ccccc2o1
",2.4838,0.916136159977,4.087121779729765
"O=C(Cn1ccc([N+](=O)[O-])n1)Nc1cncc2ccccc12
",1.9782,0.5886485404330001,2.3773761044395036
"CC[NH+](CC)[C@H]1CCN(C(=O)N[C@@H](c2nc(C)cs2)C2CC2)C1
",1.61122,0.835761001058,4.4411384333549035
"O=[N+]([O-])c1ccc(/C=[NH+]/[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
",0.097,0.378633275833,3.818593709266743
"O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",2.9197,0.828883705436,3.9479898523549695
"COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3c(Cl)cccc3s2)cc1
",4.1509,0.591568828938,2.1506579456436885
"COC(=O)C1=C(N)OC2=C(CC(=O)C(C)(C)C2)[C@@]12C(=O)Nc1ccccc12
",1.8932,0.7377115321340001,4.094126698271333
"[NH3+][C@@H](CN1CCOCC1)c1ccccc1
",0.3018,0.7922454026000001,3.0379945813316667
"CCC(=O)c1ccc(NC(C)=O)s1
",2.2992,0.7568391293950001,2.3297852445143192
"CSCC(=O)NNC(=O)N[C@@H]1C[C@H]1c1ccccc1
",1.2359,0.734837437174,2.9955142705722566
"CC[C@@H](C)c1cc(C(=O)NCc2ccc[nH]2)on1
",2.4462,0.8517749646799999,3.2199592208931733
"O=C(NCCc1c[nH]c2ccccc12)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
",2.8207,0.546422022171,3.3154208255219304
"CC(C)COC(=O)/C=C/c1nc2ccccc2s1
",3.5087,0.610062361721,2.2502606748606926
"Nc1c(NCCCN2CCOCC2)ncnc1Nc1cc(F)ccc1F
",2.2148,0.651103110756,2.3676799510021223
"Cc1cc(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)c(C)s1
",2.6250400000000003,0.58657662,3.264313997739346
"COC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
",2.3273,0.7877566954899999,1.8160715239681997
"Cc1ccc(C(=O)N[C@@H](C)c2nnc3ccccn23)cn1
",1.92372,0.8005086526,2.6483836144284516
"CCc1ccc(NC(=O)N2CCOc3ccccc32)cc1
",3.6799,0.8877054179610001,1.883888513244276
"C[C@@H]1CN(C(=O)CCc2ccc(Cl)s2)C[C@H]1N1CCOCC1
",2.5132,0.841394241118,3.3097330065788166
"CC1CCC(CN(C)C(=O)c2cnc([C@H]3CCCO3)s2)CC1
",3.8929,0.816644286121,3.1821319226116103
"COC(=O)CCc1ccc(N)cc1
",1.3744,0.568954441539,1.6205089807780588
"CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1ccc(OC)c(F)c1
",1.9348,0.8684445871619999,3.847462692844109
"N#Cc1ccc(NC(=O)[C@@H]2COc3ccccc32)cc1
",2.67298,0.903024933756,2.4882838530481965
"CCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cncc(C)c1
",3.57582,0.870080082217,3.2736229577968
"Cc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(C(=O)CO)CC1
",1.11192,0.8729148568,2.399539547189896
"CC[C@H](C)C(=O)CSc1nnc(-c2ccc(OC)cc2)o1
",3.4525,0.714423423871,2.674663770882168
"C[NH2+][C@H](Cc1cccc(F)c1)C1C(C)(C)C1(C)C
",2.6122,0.843249636568,3.6820795443744494
"CCOc1ccc(C(=O)c2ccccc2C)c(Br)c1
",4.38722,0.748330371571,1.8108933557161
"CC1=C(CCC(=O)[O-])N=N[C@H]1C
",0.6448,0.630084622258,4.789694632327196
"COc1ccc(C(=O)N2CCC[C@@H]2CN2CCOCC2)c(O)c1
",1.3376,0.91692785165,2.5990372494875977
"CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2
",4.5456,0.781472682801,2.150756569776471
"Cc1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)c1
",0.95944,0.828784763463,2.052300671397969
"CO[C@H]1CCC[C@@H]1OC(=O)C[C@H](C)c1ccccc1F
",3.43,0.7591137122939999,3.2584999592081765
"Cc1cc(F)cc(C(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1
",1.86662,0.548279729151,2.952253968955903
"CN(C)C(=O)Sc1ccc(C[NH+]2C[C@H](O)C[C@@H]2C2CCCCC2)cc1
",2.5587,0.806705570707,4.486939068156206
"C[C@H]1CCCCN1c1cc([C@@H](C)O)cc[nH+]1
",1.9328,0.833137570704,4.330165597267864
"CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]2C=CC3(CC3)[C@@H]12
",2.6946,0.485972141081,4.321887131362344
"CCN(C(=O)C1=NN(Cc2ccccc2)C(=O)CC1)c1ccc(Br)cn1
",3.3756,0.7378370129549999,2.549613273247445
"O=C(Nc1ccc(Br)cn1)c1cncc(Br)c1
",3.2539,0.8834572578319999,2.1060983126097863
"Cc1ccnc(/N=C/c2c(C)nn(-c3ccccc3)c2O)c1
",3.3403400000000003,0.739139536232,2.590976104439504
"COc1cccc(CCc2nnc(NC(=O)Cc3c(C)noc3C)s2)c1
",3.11794,0.676330397926,2.31974840838258
"COc1cccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2cccs2)c1
",1.9227,0.6963690867360001,3.9295131478458534
"COc1ccc(OCc2noc(CN3C[C@@H](C)OC[C@H]3C)n2)cc1
",2.2664,0.8045271743529999,3.0677498590199197
"CSCC[C@H](C)N(C)C(=O)N[C@H]1CCN(CC(F)(F)F)C1
",2.406,0.8138475150130001,3.4679032698242294
"C[C@@H]1[NH+]=c2ccc(F)cc2=C1/C=C/c1cc[n+](C)cc1
",-0.3834,0.741972867024,4.32939457481282
"C[C@H](CCn1cccn1)[NH2+]Cc1ccc2nonc2c1
",0.9615,0.735666160003,3.9538783187227913
"Nc1ccc2oc(NCc3ccsc3)nc2c1
",3.0836,0.68740417466,2.477209043379018
"C[C@@H](NC(=O)c1cccs1)C(=O)NCCc1cc(F)cc(F)c1
",2.5035,0.8491693933140001,2.531623132354732
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ccnnc2)C1
",-0.728,0.758556729524,4.329771011452396
"c1ccc([C@H]2C[C@H]2C[NH2+]Cc2cccnc2N2CCOCC2)cc1
",1.7853,0.8870437304369999,3.7017353105249353
"CO[C@H](C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1)c1ccccc1
",1.2239,0.84190190787,2.8673679192205874
"Cc1nn(C)c(Cl)c1COC(=O)c1cccc(S(C)(=O)=O)c1
",2.14242,0.7982002246050001,2.211667555361464
"O=C(c1ccco1)N1CCC([NH2+]Cc2ccccc2F)CC1
",1.7869,0.942648608926,3.0379589341098345
"CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1
",2.7857,0.582988295253,4.97794567923634
"C[C@@H]1CCCC[C@@]12NC(=O)N(Cc1ccc3c(c1)OCO3)C2=O
",2.416,0.8509911801189999,3.475221923854683
"NC(=O)CN[C@H]1CCC[C@H]1[C@@H]1CCCC[NH2+]1
",-0.6541,0.621287127833,4.7199546171870495
"CCCN(Cc1ccccc1N)c1ccc2nnnn2n1
",1.5181,0.721280758521,2.669728109713379
"CCCSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1CCOC
",4.9269,0.40280272111,2.369970196089968
"CCc1cccc(C)c1NC(=O)N[C@@H](CC(=O)OC)C1CC1
",3.02062,0.7852745544249999,2.703662581952269
"c1ccc(SCc2noc(-c3ccco3)n2)nc1
",3.0169,0.663705766774,2.4085974772739647
"O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1
",4.4764,0.591877052802,2.7466975568520766
"Cc1ccc([C@@](C)(O)[C@H]2CCC[NH2+]2)cc1F
",1.06742,0.784735962845,4.3832097231419915
"CCC[C@@H]1CN(C(=O)[C@H]2C[C@@H]2c2cccc(F)c2F)CCO1
",3.0958,0.8444853309829999,3.3582178364944566
"CC[C@@H]1CCCN(C(=O)NCc2ccc(NC(=O)OC)cc2)C1
",3.1965,0.8817861108689999,2.4276407137156766
"COC(=O)c1ccsc1NC(=O)Cc1ccon1
",1.7039,0.858464314044,2.490412711059788
"N#Cc1c(-c2cccn2-c2ncccn2)cc(-c2ccc(O)cc2)nc1N
",3.15578,0.575942284187,2.62993602100962
"C[C@H]1C[C@@H]([NH2+]CC(=O)NCc2ccco2)CC(C)(C)C1
",1.6740000000000002,0.8682368224529999,4.168059510717565
"C[C@@H](C(=O)N(C)Cc1ccnc2ccccc12)n1cccc1
",3.2559,0.7282392783670001,2.801584669864356
"CSc1ncc(Cl)c(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1
",1.111,0.615749923259,3.1536342509261805
"COC(=O)[C@H]1[C@@H]2C=C[C@H]1C=CC2
",1.5377,0.4378216005610001,4.826732788966993
"CCCCCC[C@@H]1CCC[C@H]1N1CCn2c(nn(C)c2=O)C1
",2.5365,0.7573153926299999,3.565341797787608
"Cc1cnc(CCNC(=O)C(=O)Nc2ccc(OC(C)C)cc2)s1
",2.53612,0.785749622555,2.2636275227041414
"COc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(OC)c1O
",2.48172,0.655565287128,1.9258815998969112
"COc1ccc(C#N)cc1CO/N=C(/N)CN1CCCC[C@H]1C
",2.23008,0.495356821192,3.036969471112128
"C[C@H](CCC1CCCCC1)[NH2+]C1CCN(S(=O)(=O)C2CCOCC2)CC1
",2.272,0.73028652113,3.8729664065368654
"Cc1c(Cl)cnc(NC(=O)CS[C@@H](C)[C@H](C)O)c1Cl
",3.13782,0.862017400628,3.4692349885209715
"CC[C@@H](C)N(CC)C(=O)c1n[nH]c(C(C)C)n1
",2.1887,0.857517912548,3.3275327296829915
"Nc1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1ccc2c(c1)OCCO2
",4.624,0.558165035073,2.384892825743348
"COc1cc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2cccs2)C4)cc(OC)c1OC
",5.0506199999999986,0.439760821335,2.9363147958330096
"CC(C)c1nn(C)cc1CN(C)C(=O)c1cnc(Oc2ccccc2)cn1
",3.398,0.656034844706,2.5659168525262803
"C[S@@](=O)c1ccc(NC(=O)N2CCC[C@H]2CN2CCOCC2)cc1F
",1.8916,0.885969266789,3.2647458878903253
"Cn1cccc1C=NNC(=O)COc1cc(Cl)ccc1Cl
",2.861,0.6733850714049999,2.3096798655429907
"C[C@@H]1CN(C[C@H](O)C[NH+](C)Cc2ncnn2C)C[C@@H](C)O1
",-1.7001,0.695302143463,4.769234183465064
"CCc1ccc(N)cc1S(=O)(=O)N(C)c1ccccc1
",2.6563,0.877228842331,2.0402606904963316
"Cc1ccc(C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)c(N)c1
",0.47042,0.7862766991429999,4.079940323800677
"CC1(C)C[C@H](O)c2ccccc21
",2.4013,0.6209118790370001,2.7008166602992247
"CC[C@@H](C)NC(=O)Cn1ncc2c1-c1cc(C)ccc1OC2
",2.66562,0.940390867721,2.8721941700416007
"O=C(O[C@H]1CCCS1)c1ccccc1
",2.6965,0.695841945363,2.7538155515458307
"N#Cc1ccccc1OCC(=O)N[C@H](c1ccccc1)c1cccc(F)c1
",3.98198,0.6979300794709999,2.4136740031715807
"C[C@H]1C[NH+]=C(N2CCN(CCOC(=O)Cc3ccccc3)CC2)S1
",-0.0382,0.7793954579369999,3.4765633474368496
"Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1
",3.29504,0.929280724652,2.211331837976033
"COc1cccc(C(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)c1
",3.8727,0.701707261449,2.8050868676860965
"N#Cc1nc(N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)ccc1Cl
",2.60068,0.668464012961,3.080360309298517
"CC(C)C[C@H](C)OC(=O)Nc1cccc(C[NH3+])c1
",2.4116,0.843718128417,3.1540503650431413
"CCOc1ccccc1CNc1ccn(-c2ncccc2Cl)n1
",3.9315,0.7194709064239999,2.236030473318266
"CCOc1cccc(C(=O)NC(=S)NNC(=O)c2cccs2)c1
",2.0961,0.584227598572,2.0638223765241293
"NC(=O)C[C@H](NC(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1
",2.8957,0.836858241205,2.848602384019077
"O=C(CN1CCC([NH+]2CCCCC2)CC1)N1CCOCC1
",-0.6216,0.7859216512620001,3.544229476511574
"O=C(C=C1CCC1)Nc1ccc2c(c1)COC2
",2.7656,0.787320616098,2.537776471950446
"O=S(=O)([N-]c1nc2ccccc2nc1Cl)c1ccc2ccccc2c1
",4.8305,0.496013309624,2.8617435438689505
"COC[C@H]([NH2+][C@H]1CCOc2c(Br)cccc21)C1CC1
",2.2611,0.902285873866,4.351280937238919
"CC[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1cccc(Cl)c1)S(C)(=O)=O
",2.7137,0.621475809676,2.9493702660507117
"CCC[NH2+][C@@H](CC)c1nnc([C@]2(C)CCCO2)o1
",1.5197,0.8435591189139999,4.985217706282487
"NC(=O)c1ccc(NC(=O)C2CCN(c3ccc(-c4cccnc4)nn3)CC2)cc1
",2.4926,0.6769851801569999,2.1750215128442907
"CCCCNC(=O)Cn1ccc([C@H](C)[NH2+]C)c1
",0.6586,0.685767081799,3.789295675673172
"COc1cccc(/C=N/NC(=O)COc2cccc3ccccc23)c1
",3.3775,0.544498064448,1.88235661025462
"C[C@H](C[NH+]1CCCCC1)NC(=O)CSc1nnnn1C1CCCC1
",0.4538,0.710896187766,4.017467303480807
"COc1cc(C=O)ccc1OC[C@@H]1CCCO1
",2.0655,0.737260350874,2.439631819164939
"Cc1nc(N)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)N(C)C
",1.64422,0.6860674047640001,2.30111136240188
"COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1
",4.5341,0.489438429199,2.401941698508816
"c1ccc([C@H]2OCC[C@@H]2CNc2nc(-c3ccncc3)nc3c2CCC3)cc1
",4.217,0.697728753427,3.3011935676810964
"CCCCn1ncc(C[NH3+])c1C(F)F
",1.3627,0.781364709173,3.4763866585666316
"O=C(NCc1ncc[nH]1)Nc1ccc(Br)c(Cl)c1
",3.1473,0.798300206582,2.258147552688748
"COc1ccc(CNC(=O)Nc2cnn(C(C)(C)C)c2)cc1F
",3.1075,0.897725041272,2.281548564182625
"COC(=O)c1ccc(C(=O)Nc2sccc2C(=O)NNC(C)=O)cc1
",1.5679,0.570088432748,2.095005082330489
"Cc1cnn(C)c1C(=O)/N=c1/sc2c(C)ccc(C)c2n1C
",2.63966,0.6907974853659999,2.7730248956482964
"COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)C3=CCCCC3)C2)cc(OC)c1
",4.1615,0.7172367852770001,2.8589531638956345
"O=C(N[C@@H]1CCC[NH+](c2c(NC3CC3)c(=[OH+])c2=O)C1)N1CCc2ccccc2C1
",-0.052000000000000005,0.515128053516,4.474124935007024
"COc1ccc(C2=NN=C[C@H]2CN2CCC[C@H]2[C@H]2C=C(C)ON2)cc1OC
",2.3801,0.833241317489,4.401300742729992
"COc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3ccccc3n2)cc1OC
",5.0371,0.586349943134,2.8075045483228798
"CCc1cc(OS(=O)(=O)c2cccs2)ccc1Cl
",3.7316,0.785156873952,2.225340964453453
"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCC[NH+](C)C)[C@H]3c1ccccc1F
",2.0205,0.677551975085,3.4662941366245823
"CC(=O)N1CCN(c2ccc([C@@H](C)[NH3+])c(O)c2)CC1
",0.3636,0.828152329093,3.0992165114852965
"C[C@H]1CC[NH+](CCC(=O)NCc2ccccc2Cl)C[C@@H]1O
",0.6319,0.760756430872,4.272757976090965
"O=C(CCCOc1ccc(F)cc1)Nc1cc2c(cc1Br)OCCO2
",4.1571,0.699163230055,2.06503200540741
"CC(C)c1nc(C(=O)N(C)CC(=O)NC(C)(C)C)n[nH]1
",0.9148,0.870924102096,2.7739190498293085
"O=C(CN1C(=O)C2=C(CCC2)Nc2ccccc21)Nc1ccc(F)cc1
",3.6609,0.863377827473,2.26397225869443
"CC[C@H](C)OCc1ccc(C(=O)NN)cn1
",1.0002,0.449543550683,2.8132977001138446
"Fc1cccc(CNc2cc(-n3cccn3)ncn2)c1
",2.4135,0.79001031521,2.241372640241502
"CC[C@H](C)C[C@@H](C[NH2+]C(C)C)c1cccc(F)c1
",3.3173,0.752800255502,3.9090181680056393
"C[S@](=O)c1ccc(NC(=O)N[C@H](CO)Cc2ccccc2)cc1
",2.1491,0.760949396918,2.828148847556088
"CCC(=O)Nc1nc(C)cc(C)n1
",1.44194,0.754563470517,2.010651178580256
"CC(C)(C)OC(=O)C1CCC(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)CC1
",3.4393,0.79325281266,3.986360200193622
"CC1=C2[C@H](N=N1)NC(=O)C[C@H]2c1ccc(OCc2cccc(Cl)c2)cc1
",4.5884,0.820692415888,3.4921906113831938
"CC(C)[C@@H](CO)[NH2+]Cc1c(Cl)cccc1Cl
",2.0737,0.8416450155840001,3.85533025825338
"Cc1nc2cc(-c3ccco3)nn2c(N2C[C@@H](C)O[C@H](C)C2)c1C
",3.2197400000000003,0.712429424691,3.453905220027199
"O=C(CCSc1ncnc2nc[nH]c12)Nc1ccccc1
",2.4738,0.557908892164,2.2576314616232374
"CC[NH2+][C@H](CS[C@H](C)CC)[C@@H]1CCOC2(CCCCC2)C1
",3.5995,0.757253200331,5.1056051408825525
"C[C@H](Nn1cccc1)c1ccccc1C(F)(F)F
",3.8116,0.853829539969,3.1093624969112743
"OC1=N[C@H](c2ccc(O)cc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
",3.0238,0.547846025495,4.491612021178819
"CC(C)CN(C(=O)CN1CCO[C@@H](c2ccc(F)cc2)C1)C1CC1
",2.846,0.7961402954090001,2.765521868020743
"COc1cccc(OC)c1C(=O)N1CCN(c2nccn2-c2ccccc2F)CC1
",2.991,0.640726154974,2.3081565014322862
"COc1ccc([C@@H](CNC(=O)c2ccccc2Br)[NH+]2CCCCCC2)cc1
",3.3877,0.720851830486,3.540358618556197
"CC1CC[NH+](Cc2ccc(NC(=O)C(=O)N[C@H](C)[C@@H]3CCCO3)cc2)CC1
",1.1236,0.685442211315,4.121612134706607
"O=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)N1
",2.7803,0.655282784711,2.346131989723421
"COC(=O)CCC[NH+](C)[C@@H]1CCOC2(CCCC2)C1
",0.9461,0.767192649305,4.910758367132639
"Cn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1
",4.3955,0.606766479507,1.9740211734553448
"Cc1c(Br)cccc1C[NH+]1CCC2(CC1)OC[C@@H](C)O2
",2.06782,0.8939963120550001,4.9105446092949325
"CC[NH2+][C@@H](C(CC)CC)C(C)(C)[NH+](C)C
",0.2976,0.624957182093,5.281267768670643
"O=C(CNCC(F)(F)F)NNC(=O)c1ccccc1Cl
",1.2529,0.7419008578640001,2.1217388723145145
"CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
",4.21366,0.7651051781980001,2.046736075367379
"CN(C)c1oc(Cc2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1
",3.3033,0.6420155487100001,2.353047939473345
"CC[NH+](CC)Cc1ccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)o1
",0.93944,0.7163033091240001,3.4327125242697374
"Cc1c(C(=O)N2CC[C@@H]3OCCC[C@@H]3C2)cnn1C(C)C
",2.41352,0.8405423652509999,3.3388774828992904
"Cc1cc(C)c2sc(NC(=O)c3ccc4nccnc4c3)nc2c1
",4.10864,0.5763085234390001,2.2385585564983788
"C[C@H]1C(=O)N(CCCOc2ccccc2N)C(=O)[C@@H]1C
",1.6787,0.508396866658,2.9770076026256564
"C[C@@H](Cc1cccs1)N(C)[C@]1(C[NH3+])CCO[C@H](C)C1
",1.7905,0.901180947785,4.418862922808807
"COc1cccc(C[C@@H]2CCCN2C(=O)Cn2cc(C3CC3)nn2)c1
",2.3978,0.810350439446,2.864085076326772
"O=C(CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1)Nc1nccs1
",1.8178,0.902691826498,2.0643231755049207
"Clc1ccc2oc(SCc3noc(-c4ccsc4)n3)nc2c1
",4.885,0.467697111875,2.5730992151749223
"C[NH2+][C@H]1CCC[C@H]1CCN(C)CC[NH+](C)C
",-1.1853,0.594492357105,5.556592590274856
"Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)/C=C/c1cccnc1
",4.418819999999998,0.6465231042440001,3.0615874549058297
"Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1
",2.56302,0.8596417912469999,1.89865962092302
"O=C(Nc1ccn(Cc2ccccc2F)n1)[C@H]1C[C@H]1c1ccccc1
",3.8127,0.7468763903110001,2.8109660187916443
"CC(C)CC(=O)NNC(=O)c1ccco1
",1.0867,0.7430618046780001,2.045705351449321
"CCC(C)(C)c1ccc(OCC[C@@H]2CCC[C@H]2O)cc1
",4.3041,0.804259987351,2.918538082146135
"Cc1cnn(-c2ccccc2)c1NC(=O)Cc1c[nH]c2c(C)cccc12
",4.15164,0.561477899644,2.3459119510021225
"CCc1cnc(CCNC(=O)NC2(C)Cc3ccccc3C2)s1
",3.1047,0.874213545162,2.781318094652157
"CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CCCCC1
",2.9496,0.833509629844,2.114879684730182
"COC(=O)c1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(F)cc4)C(=S)N32)cc1
",3.36,0.5687746610509999,3.142449116146218
"O=S(=O)(c1ccc(I)cc1)N1CCN(C/C=C/c2ccccc2)CC1
",3.3109,0.62171698205,2.110643543868949
"COC(=O)c1ccc(NCc2cccc(Br)c2)c([N+](=O)[O-])c1
",3.756,0.481298081896,1.918253243693691
"Cn1cc[nH+]c1CN1CCCC[C@H]1c1ccnc(N)n1
",0.9386,0.916156976937,4.145914357026976
"COCc1cc(C(=O)Nc2cccc([S@](C)=O)c2)no1
",1.8107,0.915502084777,2.8858757344426635
"O=C1CN(C(=S)NCc2ccc(F)cc2)CCN1
",0.632,0.785793430334,2.1947864667158967
"Cc1ccnc2nc(C(=O)N(Cc3ccccc3)CC3CCC3)nn12
",2.87522,0.7135150329719999,2.3832166207920267
"C[C@@H](NCc1ccon1)C(=O)OC(C)(C)C
",1.4944,0.795612890822,3.0266154103106238
"CCN1CC2(CCN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)CC2)CC1=O
",1.6402,0.902156934694,3.2067620996904465
"O=C(Nc1cccs1)N1CCC[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1
",4.9258,0.530653192179,2.83337904558322
"C[C@H](c1ccccc1Cl)N(C)c1cccc(F)c1C(N)=S
",4.3107,0.8152222603679999,2.8024932500559814
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(Cl)c(C#CC[NH3+])c1
",1.5279,0.788808636265,3.673373584018197
"Cc1n[nH]c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
",1.16364,0.8884913906149999,2.4189937683987424
"C[C@H]1OCC[C@H]1C(=O)N(Cc1ccccc1F)c1ccc(F)cc1
",3.923,0.8212179637360001,3.0720344055475604
"COCc1cc(NC(=O)C(=O)N2CCC(C)(c3ccccc3)CC2)ncn1
",2.1418,0.839093995759,2.658454233566294
"CC[C@@H](C)Oc1cc(C)ccc1C[NH2+]Cc1nc2c(s1)CCC2
",3.38112,0.828151880063,3.803671515221864
"Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4cccs4)[C@H]3C2=O)c1
",4.41604,0.580787023851,3.374368561042981
"Cc1ccncc1NC(=O)C(=O)NCCCn1nc2ccccn2c1=O
",0.34442,0.5186273323780001,2.461340300274472
"C[C@@H](Cn1ccnc1)NC(=O)/C=C/c1ccc(F)cc1
",2.2403,0.851285876602,2.660148420966665
"COc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1
",4.7526,0.710304729605,2.0290941590235896
"COc1ccc(OC(=O)c2coc3ccccc23)c(C(C)=O)c1
",3.8632,0.402385547983,2.114054092500462
"C=CCc1cccc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)c1O
",3.37982,0.4038771059920001,2.8206384829201774
"O=C(NCc1ccccn1)N[C@@H]1CCC[C@H]2OCC[C@H]12
",1.8384,0.890366604939,3.3627383648703124
"Cc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)CCO)cc1
",5.93142,0.473402731292,3.2746205693242434
"O=S(=O)(NC1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCOCC1
",-0.4604,0.7777162556939999,3.4687812989732962
"CC(C)[NH+]1CCC(NCc2cnc3cnc(Br)cn23)CC1
",1.0371,0.875436087615,4.132587466586015
"Clc1ccc(C[NH+]2CCCCC2)c(Cl)c1
",2.5622,0.8145844078650001,3.7293188075337924
"Brc1ccc([C@H]2SCc3nc4ccccc4n32)cc1
",4.5925,0.620215128507,2.81972371774058
"COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=S)N=C2[O-])o1
",3.95414,0.228390251477,3.0551514688550947
"CC(C)c1nnc(CCC(=O)NC[C@H]2CCCN(c3ncccn3)C2)o1
",1.9484,0.812213648008,2.9645405603830195
"O=C(Nc1ccc2c(c1)COC2)c1ccc(-n2cncn2)cc1
",2.5498,0.805589925334,2.2056148860960056
"C=CCN(CC(=O)[O-])C(=O)N1CC[C@@H]([NH+]2CCCCC2)C1
",-1.5126,0.664124828052,4.906154514037317
"CCOC(=O)c1ccccc1NC(=O)Cn1cnc2ccc(Cl)cc2c1=O
",2.8653,0.6766883268170001,1.9862439780323535
"CCCc1nnc([S-])n1CC(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1
",2.523,0.7509950376260001,3.7925248965577136
"COc1ccc(N2C[C@@H](C(=O)NN3CCCCC3)CC2=O)c(OC)c1
",1.5738,0.88340220567,2.7304232128381467
"Brc1ccccc1C[NH+]1CCC(NCc2ccon2)CC1
",1.7742,0.8693513264630001,3.740983322665421
"COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1C1Cc2ccccc2C1
",2.3854,0.6296357068899999,3.3147420404941292
"CCC[NH2+]C[C@H](C)Oc1ccc(OC)cc1
",1.4359,0.718447824296,3.488473084729228
"C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
",2.8627,0.6847965195389999,2.633431306736142
"CCOC[C@@H]1CCN(C(=O)COC)C1
",0.5178,0.6635254931100001,2.611458212824516
"Cc1ccc(NC(=O)CC[C@@H]2N=C(O)N([C@@H](C)c3ccccc3)C2=O)cc1Cl
",4.25312,0.730353585621,3.2472375659904795
"CC(C)(C)NC(=O)C[NH+]1CCC(CN2CCCCC2=O)CC1
",0.2085,0.799179830738,3.683279220995079
"COc1ccc(C)cc1NC(=O)CCn1cncn1
",1.62392,0.894257284163,1.973041251216824
"C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)CCc1ccccc1
",3.7935,0.56656874198,1.9363008569783773
"O=C(NCCNC(=O)c1ccccc1)N[C@H]1CC(=O)N(C2CC2)C1
",0.4789,0.6762973923029999,2.5397738839591515
"CC[C@@H](C)NC(=O)CCNC(=O)NCc1ccccc1Cl
",2.444,0.723380914701,2.3079246754364093
"Cc1cccc(N2C(=O)/C(=C3\SC(=S)N(c4cccc(C)c4C)C3=O)SC2=S)c1C
",5.56148,0.411618354488,2.7013595862091115
"C[C@@H]1CN(c2ccc(CCl)cc2F)C[C@H]1C
",3.6567,0.695682350993,3.0837009818832497
"C[C@H]1CC[C@@H](C)N1C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",3.4693,0.774143116795,3.160449599608006
"COC(=O)[C@@H](NCC(=O)N(C)C)C(C)(C)C
",0.2519,0.720393384155,2.8990227001138447
"O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1=CCCCO1
",3.7871,0.903599015622,2.9196483031061153
"CC(C)S[C@@H](C)C(=O)NCc1ccccc1Cl
",3.4863,0.8686223876270001,2.5120572781779757
"CC(=O)Nc1nc(C(=O)NCc2nccn2Cc2ccccc2)cs1
",2.2763,0.711240662968,2.180332005407413
"[NH3+][C@@H](c1ccc2ccccc2c1)[C@@H]1CSCCS1
",2.9714,0.904071429801,3.8677130704078193
"CO[C@@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)NC1CC[NH+](C)CC1
",1.3923,0.766504878872,4.1169545391241344
"Cc1nc2cc(NC(=O)NC[C@@H]3CCCN(c4ncccn4)C3)ccc2o1
",2.9643200000000003,0.7298109963689999,2.853557367713563
"CCC[NH2+]C[C@@H]1OCCN(C)[C@H]1c1cncn1C1CC1
",0.5631,0.7891959057699999,4.658413241197611
"O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NC1CCCCCC1
",2.9624,0.777967333713,2.186481048715219
"SC[C@H](COCCc1cccs1)c1ccccc1
",4.0208,0.573030478771,2.799449991831448
"CS(=O)(=O)N1CCC[C@H](c2nc(-c3cc4ccccc4o3)no2)C1
",2.6218,0.7211283833769999,2.882245573906033
"CC[NH+](CC)CCCn1c([C@@H](C)O)nc2ccc(Cl)cc21
",2.0578,0.825544268931,3.88379364095365
"O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCN(c2ccccc2)CC1
",2.5699,0.690252374134,2.738062793524561
"COCCN(C)C(=O)c1cc2c(s1)-c1ccccc1CC2
",3.2321,0.8538555189650001,2.3060074665860157
"CSC[C@@H]1CC[NH+](Cc2c[nH]nc2-c2cccc(Cl)c2)C1
",2.4979,0.885434381697,4.73506119632396
"CCCC[C@H](Cc1ccc(C)cn1)[NH2+]C
",1.68452,0.7615625181610001,3.74089113477822
"CCC(CC)C(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
",3.6219,0.6917161237839999,2.3787978899099507
"C[NH+]1CCN(c2nc(-c3ccc(Cl)s3)cs2)CC1
",1.8597,0.919606067731,3.753622230725643
"C[NH2+][C@H]1CCN(c2ccccc2Oc2ccccc2)C1
",2.2508,0.924230969055,3.137070235280809
"Cc1cc(C)n(C[C@@H](C)n2ccnc2-c2ccnc(C(C)C)n2)n1
",3.53804,0.703086004991,3.2820164719243032
"COc1ccc(C2=N[C@@H](c3ccc(OC)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1
",5.2853,0.565681882003,3.1718413872158635
"Cc1cccc(OCc2nc3cc(Cl)ccc3o2)c1
",4.36862,0.680731280467,1.937609223244797
"Cc1c(NC(=O)[C@@H](C)SCC(=O)N2CCCC[C@H]2C)c(=O)n(-c2ccccc2)n1C
",2.94562,0.75748865053,3.1435434994213933
"CCNC(=O)NNC(=O)c1cccc(-c2ccoc2)c1
",1.9105,0.751370744285,2.193739277172813
"C[C@@H]1SCCC[C@H]1[NH2+]Cc1ccccn1
",1.4291,0.848409498803,4.489320590373799
"NC(=O)C1(NC(=O)c2cccc(OCc3cscn3)c2)CCCCC1
",2.6401,0.826023674862,2.4817416207920266
"CCC[NH+](C)C[C@@H]1CCN(C(=O)c2c(C)oc3ccc(OC)cc23)C1
",2.13662,0.875680597967,3.9313925339203504
"COc1cccc(N2C(=O)c3cnc4c(c(-c5cccnc5)nn4C)c3C2=O)c1
",2.8395,0.500344312121,2.5045134850059334
"CC[C@@H](C)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1
",3.9463,0.8430371796989999,2.3426549384545283
"CC[C@H](Sc1ccccc1)C(=O)NCCN1C(=O)CSC1=O
",2.3689,0.773862021001,2.8265867258728647
"Cc1cc2c(NCCCNC(=O)c3ccc(O)cc3)ncnc2s1
",2.93732,0.594225727651,2.255741834090353
"Cc1ccc(C)c2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc12
",4.84704,0.485841590191,2.449114275431894
"CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1
",4.1461,0.714846391391,3.207786785003256
"C[C@@H](C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1)n1nnc(-c2ccccc2)n1
",1.2706,0.863091620142,3.4740748495384715
"CC[C@H]([NH2+]CCC(=O)N1CCN(C(C)=O)CC1)c1ccc(Cl)s1
",1.4968,0.84545115771,3.686232266970116
"CC(C)CC(=O)Nc1nn(C)c2c1[C@H](c1ccccc1)CC(=O)N2
",2.8788,0.899759096661,3.119574221637276
"COc1ccc(C[C@@H](C)C(=O)N(CC(F)(F)F)C2CCCC2)cc1
",4.2073,0.743682906257,2.7529645462380485
"C=CCOc1ccc(N)c([N+](=O)[O-])c1
",1.7418,0.345049556206,2.184077751684041
"C/C(=C/CCCl)c1cccc(Cl)c1Cl
",5.0256,0.632288531017,2.5717409095787787
"O=C1C[C@@H](NNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
",3.5156,0.418943453621,2.9778869797823564
"Cc1nsc(N(C)C(=O)[C@@H](C)NC(N)=O)c1C(=O)[O-]
",-1.16538,0.758966865004,3.860118419467424
"CC[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1ccc(OCC(N)=O)cc1
",2.6489,0.751478917509,2.9239599711584194
"CC1=C2C(=O)N=C(CN3c4ccccc4C[C@@H]3C)N=C2S[C@H]1C
",3.2266,0.825394873448,4.054924468857863
"CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)C1CCC1
",3.57462,0.7719149410430001,2.537531304384704
"Cc1cc(C(=O)N2CCN(C(=O)NC[C@@H]3CC=CCC3)CC2)c(C)o1
",2.72014,0.8526768617209999,2.944252681960572
"Cc1nc(C2CCN(C(=O)NCCc3ccccc3C)CC2)no1
",2.81814,0.930416956803,2.289365914357912
"NC(=O)c1ccc(NC(=O)CSC2=NC(=O)CC(c3ccccc3)=N2)cc1
",2.2328,0.829731866744,2.5006134743255353
"COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1CO
",2.5133400000000004,0.597995099588,2.2413051971410507
"CN(C)C(=O)c1ccc(CN(C)[C@@H]2CCCN(c3ccccc3)C2)[nH]1
",2.8173,0.904022317679,2.950382042740639
"C=CCNC(=O)c1cc2sccc2n1C1CCCC1
",3.7337,0.822546899479,2.616934258209831
"CC(C)c1cc(C(=O)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)on1
",4.032,0.656676630957,2.620463411230736
"COc1cc(-c2nnc(NC(=O)c3ccccc3)o2)cc(OC)c1OC
",3.0147,0.718126356233,2.0184561006902726
"Cc1cc(C)cc([C@@H](N)c2cccc(C(F)(F)F)c2F)c1
",4.5094400000000014,0.775496929703,2.7679428451976817
"Cc1cc(C)n([C@H]2CC[NH+](Cc3cc4ccccc4o3)C2)n1
",2.27604,0.806183169567,4.279319854106289
"CN(C)C(=O)c1ccc(C[NH+]2CCC(OCC3CCCC3)CC2)[nH]1
",1.4706,0.835866830784,3.8356241083378446
"c1ccc(C[NH+]2CCC(NCc3cc[nH+]c(N4CCCCC4)c3)CC2)cc1
",1.8281,0.8234217117129999,3.991532799444859
"CN(CCc1ccccn1)C(=O)NC[C@@H]1CC=CCC1
",2.6218,0.835609301607,2.9065904843479315
"Cc1ccc(C(N)=O)c(O[C@H](C)C(=O)NCc2ccccc2C)c1
",2.48604,0.854664639605,2.3708673434408456
"CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12
",3.6992,0.34114627765,4.054880044778172
"CC[C@@H](CO)NC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1
",2.5044,0.599074428596,2.740283470627203
"COC(=O)[C@@]1(N)CC[C@@H]([NH+](C)C2CCOCC2)C1
",-0.8969,0.674488903953,4.993979106292171
"C[C@H]1CC(C(=O)Nc2ccc3nccnc3c2)C[C@@H](C)O1
",2.7719,0.915870774704,3.2248474545785784
"CC(C)n1nccc1NC(=O)[C@@H](C)[NH2+][C@H]1CCc2ncnn2C1
",-0.0391,0.8325891463230001,4.504579380100466
"CCN1C(=O)Cc2cc(NC(=O)C(c3ccccc3)c3ccccc3)ccc21
",4.3662,0.694539551259,2.1056605361156557
"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1
",1.3691,0.365057164526,3.2597648164797985
"O=[S@@](c1ccc(F)cc1F)[C@H]1CC[NH2+]C1
",0.4081,0.803874633309,4.709908702261911
"C[C@H]1CC(C)(C)C[C@@](O)([C@@H](C)C#N)C1
",2.72338,0.695410392674,4.252967496761625
"CC(C)[NH2+][C@@]1(CO)CC[C@@H]([NH+]2CCC(C(C)(C)C)CC2)C1
",0.5828,0.7115478737630001,5.652104628991378
"C[C@@H](OC(=O)c1ccc(CNC(N)=O)cc1)c1ccccc1
",2.7729,0.82791934353,2.2339735745081017
"Cc1cc(C)nc(SCC(=O)N[C@@H]2CC[NH+](CC3CCCC3)C2)n1
",1.14914,0.605046987823,4.166783303835972
"CC(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)c2ccsc2)cc1
",1.9131,0.572594129614,2.8542617490352518
"CC(C)Oc1ccccc1CNC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",2.1362,0.8305756507719999,3.1028325888654056
"NC(=O)c1ccc(CCc2ccccc2)nc1Cl
",2.6191,0.856816677645,1.9709728920552632
"CC[NH+](CC)C(CC)(CC)[C@H](O)c1ccc(C)cc1C
",2.8203400000000003,0.782195407205,4.069907980969722
"COCC(=O)N1CCC[C@@H](c2nc3c(c(C)[nH+]2)CCCN3Cc2ccc(F)cc2)C1
",2.64842,0.753552468169,3.6068529533892133
"C=CCC(CC=C)C(=O)N1CC=C(c2ccccc2Cl)CC1
",4.7241,0.664495632214,2.7281682703381223
"N#Cc1ccc(NC(=O)Oc2ccccc2)cc1
",3.16918,0.861135662166,1.6541299230333344
"CCn1c(C)cc(C(=O)C[S@](=O)Cc2cccc3ccccc23)c1C
",4.40964,0.589532449309,2.8330209005025946
"CNC(=S)N(CC[NH+](C)C)Cc1cc2ccc(C)cc2[nH]c1=O
",0.28732,0.7047750572589999,3.3519881246221854
"CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2ccccc2O)c(F)c1
",2.4296,0.743693010256,2.1537467208646515
"Cc1ccc(NC(=O)N2CCC[C@@H]2c2c(C)noc2C)c(Cl)c1
",4.62226,0.833179870375,2.7837572669701154
"CC(C)CN(CC(C)C)C(=O)Cn1c(=O)cnc2ccccc21
",2.5371,0.821501278661,2.264166146600207
"O=C(CSCc1ccccc1)N1CC(c2nc(-c3cnccn3)no2)C1
",2.3858,0.661437853903,2.4533416352126487
"COc1ccc(N(C)CCNS(C)(=O)=O)cc1
",0.6806,0.8294229413549999,1.9813709296666424
"Cc1ccc(N)cc1SCCCOc1ccc(Cl)cc1
",4.79182,0.452353370251,1.9672672123954855
"O=C1CCCC2=C1[C@@H](c1ccc(O)c(O)c1)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2
",3.9118,0.213678042327,3.4593252947135515
"Cc1ccc(F)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1
",1.94032,0.642961826615,3.3478397354603513
"COC(=O)c1nscc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
",2.2406,0.428018772297,3.40610925369416
"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)NC[C@@](C)(O)C[NH+](C)C)ccc21
",-0.5991,0.528654815903,3.7210079579417847
"Cc1cccc(CNC(=O)C(=O)Nc2ccnn2C(C)(C)C)n1
",1.5964200000000002,0.849426189479,2.593309003743064
"Cc1ccccc1CCNC(=O)C[C@H](O)c1ccc(Cl)cc1
",3.43082,0.8395082771969999,2.3199805223989203
"CCCn1c(=O)oc2cc(NC(=O)Nc3ccccc3)ccc21
",3.6485,0.751504154082,1.94019361912768
"CCC[NH+]1CCC([NH2+]Cc2ccc3c(c2)OCO3)CC1
",-0.064,0.815544090924,4.460009928377096
"CCC[C@H](C)[NH2+][C@H](CO)c1ccc(CC)cc1
",2.0344,0.750146039558,3.8927850458222832
"COCCN1[C@H](C)C[NH+](Cc2ccc([S@](C)=O)cc2)C[C@H]1C
",0.5479,0.845431386418,4.704198351484491
"CC[C@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2
",4.2108,0.745851944724,3.8633674467120818
"CC(=O)Nc1cccc(N[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)c1
",4.1813,0.566810167217,2.531372548074046
"CCC[C@H](C)NC(=O)[C@@H](C)Sc1nncs1
",2.3235,0.79770062588,3.1974093734916407
"CCC([NH3+])(CC)C(=O)N(C)Cc1cc(Br)cs1
",2.2697,0.8906226425020001,3.4862450433790184
"COc1cc(F)cc(CNC(=O)N[C@H](C[NH+]2CCCC2)c2ccccc2)c1
",2.0535,0.700038156361,3.610169861159748
"C=CCN(C(=O)COc1ccccc1C#N)c1nc(-c2ccccc2)cs1
",4.2797800000000015,0.5545864496890001,2.3411336541457146
"CN(CC1CC1)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccnc1
",1.4694,0.850752606821,3.265808593810588
"COc1ccc(CNC(=O)NCc2cc3ccccc3o2)cc1
",3.4408,0.742636866983,1.8738130221127545
"COc1ccccc1-c1nc(C[NH2+][C@H](C)C(C)(C)C)cs1
",3.3167,0.903756381943,3.4961084950650547
"O=C(c1ccccc1OC(F)F)N1CCC[C@@H](C(=O)N(C2CC2)[C@@H]2CCc3ccccc32)C1
",4.8187,0.6014576636410001,3.2228385601163434
"CCCc1nc(CS(=O)(=O)Cc2ncc(-c3cccs3)o2)cs1
",3.9271,0.61047956112,2.8130006121346725
"Cn1ncc2c(NCc3ccccc3C[NH+]3CCN(c4ccccc4)CC3)ncnc21
",1.8805,0.507684682473,3.2365558775154413
"O=C(CCN1C(=O)COc2ccccc21)OC1CCCCC1
",2.678,0.7992480131990001,2.1938043668021407
"O=C(CSc1ccccc1)[C@H]1CCCc2cccnc21
",3.8629,0.7725123852150001,2.8541721909522586
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CCCN(C(N)=O)C1
",2.3208,0.903680280495,3.2462067988712158
"CC[NH2+][C@@H]1CCCc2sc([C@H]3CN(C)CCO3)nc21
",1.1069,0.914587175631,4.620081729779713
"Cc1cc(Br)ccc1NC(=O)CCn1ncc(=O)c2ccccc21
",3.49622,0.7300098059569999,2.087958822089565
"Oc1ccc(/C=N/Nc2nc3ccccc3nc2Cl)cc1
",3.4348,0.561931921235,2.2135790554889176
"CC(C)C[C@H](C)NC(=O)Cc1ccc(N)cc1
",2.3621,0.769036877868,2.319394067475635
"C[C@@H](NC(=O)CSCC(F)(F)F)[C@H]1CN(C)CCO1
",1.1172,0.836680879226,3.677342626530022
"CN(C[C@H](O)CN1CCOCC1)C(=O)N[C@H]1CCC[C@H]([NH+](C)C)C1
",-1.2234,0.596317065822,4.295697728836772
"Cc1ccc([C@@H](O)Cc2cccc(F)c2)c(F)c1
",3.54932,0.8593548318459999,2.313405266142043
"CC(C)[C@@H](C)N(C(=O)NCc1csc(N(C)C)n1)C1CC1
",2.9276,0.870883103428,3.227607955087791
"O=C(/C=C(/NNC(=O)c1cccc(Br)c1)c1ccccc1)c1ccccc1
",4.6075,0.332036449083,2.1111969677551805
"C[C@H](NC(=O)Cc1ccccc1)c1ccc(F)cc1
",3.2456,0.880339534168,1.918400732392595
"Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2cccc(Cl)c2)O3)o1
",4.5434199999999985,0.593464121644,2.4536981003905485
"C[C@H](CNC(=O)c1cc[nH]n1)N1CCN(c2ccccc2)CC1
",1.3502,0.884034137457,2.874551225064261
"Cc1cc(O)nc(-n2[nH]c(=O)c3nccnc3c2=O)n1
",-0.7269800000000001,0.624266759629,3.0985704657211075
"Cc1nc2ccc(C(=O)NC[C@@H](C)N(C)c3ccccc3)cc2nc1C
",3.5013400000000003,0.749314955671,2.660473761647509
"Cc1ccc2nc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)sc2c1
",4.96976,0.467652070853,2.1988905007612622
"Cc1cccc(C(=O)[C@H](C#N)c2ccc(F)cn2)c1
",3.0192,0.7824382684289999,2.757262028957665
"C[C@@H]1CN(c2nc3ccccc3s2)CCN1C(=O)OC(C)(C)C
",3.7419,0.7743400848019999,2.656980584277808
"O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",3.6836,0.5832351801219999,3.5435240353875934
"Cc1nc([C@H]2CCC[NH+](CC(=O)Nc3sc(C)c(C)c3C)C2)no1
",1.76578,0.888786254182,4.579603909836072
"COc1cc2[nH]ccc2cc1F
",2.3156,0.6896969286040001,2.132570068195168
"Cc1nc(-c2c[nH]c(C(=O)N(C)[C@H](C)Cc3cccs3)c2)cs1
",4.21132,0.722907063745,3.144085447443487
"O=C(N(CCO)Cc1ccccc1)C1(c2cc(-c3ccc(Cl)cc3)on2)CC1
",4.0477,0.6301144213459999,2.5321011985088173
"CC[C@@H](CSC)N(C)S(=O)(=O)c1cccc2cc(C)cnc12
",3.30532,0.796532565035,3.1204064281061137
"COc1cccc(CCNC(=O)c2cc3c(Cl)cccc3n2C)c1
",3.8128,0.7422720492880001,2.012126695392734
"CO[C@@]1(C)C[C@@H](NC(=O)NNC(=O)c2ccc(C)s2)C1(C)C
",2.20412,0.74763524439,3.7261822522484014
"CS[C@H](C)c1cccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
",5.6633,0.6050084104460001,2.8635841198555263
"COc1ccccc1/C=C/C[NH+]1C[C@@H]2CCC[C@H](C1)C2(O)c1cccnc1
",2.306,0.8561444499099999,5.209062252370815
"O=C(CN1CCN(c2ccc(F)cc2)CC1)NC1CCCC1
",2.0065,0.928775525593,1.800151722571373
"Cc1ccc(-c2cc(C(=O)N/N=C\c3ccoc3)c3ccccc3n2)s1
",4.62862,0.40677287739,2.4744606635527298
"CC1(C)CCCN(C(=O)NC2CC2)CC1
",2.3705,0.708248614975,2.1542085409427543
"Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1F
",5.14884,0.39268786241,2.511619693230747
"CN[C@@H](c1cnccc1C)[C@@]1([NH+](C)C)CCC[C@H](C)C1
",1.74392,0.883755615399,4.664514664502882
"Cn1c(=O)n(C)c2cc(Cn3ccnc3[C@@H]3CCOC3)ccc21
",1.6257,0.7447566241240001,3.063428857879206
"CCOC(=O)c1n[nH]cc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccnc1
",1.7003,0.6696141144960001,3.5873822871952497
"C[C@@]12C(=O)N(C3CC[NH+](Cc4ccccc4)CC3)CC(=O)N1CCc1c2[nH]c2ccccc12
",1.8575,0.653514327698,3.975061904779018
"CC[C@H]1CC[C@H]([NH+]2CCC(C(=O)Nc3ccccc3Br)CC2)C1
",3.2612,0.812636189907,4.119120950837422
"Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4F)SC3=NC2=O)c(C)n1-c1ccccc1Cl
",5.55411,0.488861646558,2.815193898996135
"CC(=O)c1ccc(OC(=O)c2ccc(N3CCCC3=O)cc2)cc1
",3.2352,0.484385842291,1.85351900308504
"CSc1ccc(CSc2cc(N)ccc2C)cc1
",4.5914199999999985,0.623718563265,2.0750959689783404
"CN(C)C(=O)Cc1nc(CN2C(=O)N[C@](C)(c3c(F)cccc3F)C2=O)cs1
",2.0192,0.771531945282,3.1524179030314134
"C[C@@H](Sc1nnc(NCC(F)(F)F)s1)C(=O)c1ccc(F)cc1F
",4.154,0.44352883277,2.997429366033637
"COC(=O)c1cccc(S(=O)(=O)[N-]c2nnc(-c3ccccc3)s2)c1
",3.3858,0.622285344078,2.901479188506004
"CCC(CC)[C@@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)c1cccs1
",3.9902,0.769216817709,2.8176180433597366
"CC[NH+](Cc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C)C1
",2.30152,0.798775979894,3.9807681444862983
"CN1C[C@]2(CCCN(C(=O)c3ccc(Cn4cccn4)o3)CC2)OC1=O
",1.9713,0.842461117863,3.640883631302379
"Cc1ccc(NC(=O)[C@H](C)Sc2nccc(C)n2)cc1
",3.21274,0.682188332298,2.368101283893214
"NC(=O)c1cc(-c2csc(-c3cccc(C(F)(F)F)c3)n2)ccc1O
",4.3004,0.697443979992,2.213793042196709
"CC(C)[C@@H](C)N(C(=O)NC[C@H]1CCS(=O)(=O)C1)C1CC1
",1.6396,0.8464244296179999,3.4997817997492864
"Cc1ccc2cccc(S(=O)(=O)NC[C@](C)(O)c3ccc(-c4ccccc4)cc3)c2n1
",4.39622,0.453275817223,2.743056250046232
"C[C@H](O)C[C@@H](C)CNC(=O)N[C@@H]1CCC(=O)N(C)C1
",0.3134,0.6885544264650001,3.4973609677161743
"O=C(NC[C@@H]1CC[NH+](CC(F)(F)F)C1)Nc1c[nH]nc1-c1ccccn1
",1.0603,0.644317566942,4.587278253794837
"COc1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
",2.2622,0.7136817906020001,2.729608173123156
"Cc1cc(C)cc(C[NH2+][C@@H](C)CCCCl)c1
",2.77434,0.7326212236949999,3.8619676301837744
"CC[NH2+][C@H](C)c1ccc(N2CCc3sccc3C2)c(F)c1
",3.0942,0.908482706572,3.6459066913515272
"COC(=O)/C=C/Cn1nnc2ccccc21
",1.1605,0.5787054698899999,2.3431100138098704
"CS(=O)(=O)N(CC(=O)NC1CC1)c1ccc2c(c1)OCO2
",0.4599,0.871313730201,2.2253027716258043
"C/C(=N\NC(=O)c1cccc(C)c1)c1cccc(N)c1
",2.73122,0.507293140824,1.9107657953914376
"N#CC(C(=O)CSc1nc(-c2cccs2)n[nH]1)=C1Nc2ccccc2N1
",3.4671800000000004,0.345738863943,2.9924562101114347
"COC(=O)c1ccc(NC(=O)[C@@](C)(N)C(F)(F)F)cc1
",1.6914,0.836672949781,2.6808212331747012
"CN(Cc1ccccc1)c1ccccc1NC(=O)N[C@@](C)(CO)C1CC1
",3.6055,0.694439984073,2.896990726874062
"C[C@@H](Sc1nc([O-])c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(Cl)cc1
",3.6618,0.377316099415,2.9983355549985085
"COc1ccccc1CNC(=O)C[S@@](=O)Cc1ccc(F)c(F)c1
",2.5385,0.830809094432,2.6467012021194805
"CO[C@@]1(C)C[C@@H](NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)C1(C)C
",1.7602,0.864836077069,4.413598643503383
"Cc1nc(-c2ccccc2)sc1CS(=O)(=O)c1cccc(F)c1
",4.23152,0.6809375026800001,2.2147944475300463
"CCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1
",3.934,0.867881292641,2.5071495894553215
"C[C@@H]1OCC[C@@H]1C(=O)[C@@H](C#N)c1ccc(Cl)cc1Cl
",3.5946800000000003,0.835026659707,3.69826396110288
"CC(C)[C@@H](SC(=O)c1ccccc1)n1nnc2ccccc21
",4.1595,0.6975432618690001,2.9290725819522683
"O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1C[C@H]1CCCO1
",4.1706,0.641404902426,3.023435264872794
"Cc1ccc(C)c(NC(=O)Cn2cccc3c(=O)n(Cc4cccs4)c(=O)nc2-3)c1
",2.87514,0.533784122739,2.5040765666748435
"C=C(C)CN(CC)C(=O)NC[C@H](C)c1ccc(F)c(F)c1
",3.6759,0.776399473145,2.8477238891537273
"CCOc1cc2c(cc1CN1C(=O)[C@H]3C[C@H]3C1=O)O[C@H](C)C2
",1.9136,0.80204591124,3.3798133699932165
"C[C@@H]1CCC[C@@H](CSCCCCS(C)(=O)=O)C1
",3.3707,0.65678996056,3.2478694975407763
"COCC[C@H](C)C(=O)Nc1sc(-c2ccccc2)cc1C#N
",3.89788,0.850458375517,2.8030817630937097
"CC(=O)NCCNC(=O)CSc1cccc(N)c1
",0.6132,0.407933131506,2.039943733684222
"C[C@@H](c1ccncc1)N(C)C(=O)c1cccc(N2CCCS2(=O)=O)c1
",2.4547,0.8402856432610001,2.89775562577732
"C=CCn1c(SCc2csc(CC)n2)nc2ccc(Cl)cc2c1=O
",4.5471,0.343241334255,2.4462911750307423
"O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1ccc(Cl)cc1)Cc1ccco1
",4.2756,0.529381932011,2.678895233420894
"Cc1ccc(-c2noc(COc3ccc(C=O)cc3[N+](=O)[O-])n2)cc1F
",3.48382,0.368961106756,2.335360574816665
"CCc1nn(C)cc1C(=O)NC[C@H](C)CN1CCOCC1
",0.6806,0.8529220697600001,2.9682843706214115
"CN(Cc1ccccc1Br)C(=O)Nc1ccn(Cc2ccccc2)n1
",4.3578,0.664206469459,2.1205954669458715
"Cn1ccc2c(NC(=O)Cn3nnc4ccccc4c3=O)cccc21
",1.9219,0.6245762144070001,2.160045466945874
"COc1ccccc1[C@H]1CC[NH+](Cc2ccccc2OCc2ccccn2)C1
",3.2416,0.6776978047910001,3.704590635071538
"COc1cccc(NC(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)c1
",4.7442,0.8366969501389999,2.6848235064015764
"C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1C(=O)c2ccccc2C1=O
",1.7442,0.705459069966,2.67826623865313
"CC(C)c1cc(C(=O)Nc2cnc(C(C)(C)C)nc2)c2cnn(C(C)C)c2n1
",4.4754,0.690000566489,2.6866919576181285
"Cc1cc(/C([O-])=C(\C#N)C(=O)c2nccn2C)c(C)cc1Br
",2.27732,0.36512001112,3.303298324592232
"CC(=O)c1ccc(NC(=O)N(Cc2ccccc2)[C@@H](CO)C(C)C)cc1C
",4.24862,0.688995988381,2.7218957687241168
"CC1CC[NH+]([C@H](CNC(=O)C(=O)Nc2c(F)cccc2F)C(C)C)CC1
",1.3589,0.6949635335609999,3.9419687467318814
"O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1
",1.8186,0.707990144514,3.0593462172695296
"O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(N2CCCCS2(=O)=O)cc1
",2.3454,0.67028541228,3.2803562500462315
"Fc1ccc(NCc2ccoc2)c(OCC(F)(F)F)c1
",3.9719,0.816340748101,2.3928715646222063
"O=C(NCc1ccnc(-n2cccn2)c1)Nc1cccnc1-n1cccn1
",2.1697,0.569602416622,2.513862692607253
"O=[N+]([O-])c1ccc(Cc2n[nH]c(-c3cnccn3)n2)cc1
",1.7607,0.580520347332,2.514347025224099
"Cc1ccc(C)c(OCC[NH+](C)[C@H](C)c2ccccn2)c1
",2.35314,0.882545051268,3.7486860878536583
"Cc1cc(NC(=O)CCOC2CCOCC2)ncc1Br
",2.67672,0.889432113689,2.4818218682659317
"CCc1nn(C)cc1NC(=O)C(=O)N1CCC[C@H](NC(C)=O)C1
",0.0481,0.790212900847,3.1179835032338508
"C[C@@H]([NH2+]CCN1C(=O)NC(C)(C)C1=O)c1ccc(Cl)cc1
",1.2948,0.8141958649940001,3.6476479059264273
"COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1
",3.3253,0.910898213658,1.9055260091679376
"O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Cl)s1
",4.0798,0.489898259813,2.370603121585741
"O=C(C1=C([O-])C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
",1.6211,0.449153806774,3.0603957304671363
"C=CCNC(=S)N/C(=N/O)c1ccncc1
",0.8675,0.184154963054,2.9345207830406395
"C=CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cccc(OCC)c1
",4.88472,0.5386994383929999,2.9432722659448576
"CCN1CCc2nc(NC(=O)c3ccc(Br)s3)sc2C1
",3.5974,0.873216302157,2.4767133662416416
"CC(C)c1cc(NC(=O)CCc2nc(-c3ccncc3)no2)no1
",2.8143,0.736510225914,2.4805331384381777
"Cc1cc(F)ccc1CCNC(=O)NCC/N=C(\O)c1ncccc1O
",2.08122,0.345912975899,2.616976170180205
"Cc1[nH+]c([C@H]2CCCCN2C(=O)Cc2ccccn2)nc2c1CCCN2Cc1ccccc1
",3.84822,0.583143324783,3.5308100956989223
"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCC[C@H]2CCCC[C@H]21
",3.6632,0.731258017046,3.13142491890604
"O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)NC[C@H](O)c1ccco1
",1.5132,0.7042965109270001,3.0066579069297528
"CN(Cc1ncc[nH]1)C(=O)C[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1
",1.726,0.697053531519,4.1015454500341635
"C[C@H](OC(=O)[C@@H]1CCCN1C(=O)c1ccccn1)c1ccccc1N(C)C
",3.0566,0.7514599248010001,3.105498104000469
"CC(C)OCCCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
",1.6215,0.764160002537,2.2340363458374513
"COC(=O)C[C@@H](C)NC(=O)c1cnc2sc(C)cn2c1=O
",0.7458199999999999,0.8558591502490001,3.022557217667317
"Cc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2cnc(-c3ccccc3)s2)o1
",4.013719999999998,0.6708651231889999,3.0957444173727646
"COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3
",5.4519,0.439412900384,5.688022058653361
"NS(=O)(=O)c1cc2c(cc1Br)CCCC(=O)N2
",1.3713,0.8279362339120001,2.5413364815061072
"[NH3+][C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H]1C[NH+]2CCN1CC2
",-0.2709,0.8192873560639999,5.7038385719789675
"Cc1cccc(OCc2nnc(N)o2)c1
",1.53922,0.829801346788,2.171971043669748
"C[C@@H]([NH2+]Cc1cccc2c1OCCO2)c1ccc(F)cc1Cl
",3.0749,0.927305737643,3.5334198346995214
"Cc1nc(C)n(C[C@@H](O)c2ccc(F)c(F)c2)n1
",1.90674,0.914094001871,2.826167790474852
"COC(=O)[C@]1(C(C)C)O[C@@]12CCc1ccccc1C2
",2.5121,0.604770729092,4.032065043475163
"Cc1nc(-c2ccncc2)[nH]c(=O)c1CC(=O)Nc1nc2c(C)cccc2s1
",3.23964,0.5473304226919999,2.5154096600472795
"C/C(=N/NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N)c1ccco1
",4.3977,0.512076355063,2.4621389125873048
"CC(=O)N[C@@H](C(=O)NNC(=O)Cc1ccccc1F)C1CCCC1
",1.2105,0.715569698814,2.6952309380551864
"CSc1cccc(N(C)C(=O)CN2CCCOC2=O)c1
",2.2136,0.8011652117929999,2.5178059052815485
"O=C(N[C@H]1CCCC[NH2+]C1)c1c(F)cc(Br)cc1F
",1.5730000000000002,0.855147819689,3.822804554356794
"CC(=O)N1CCN(C(=O)CCNC(=O)COc2ccc(C)cc2)CC1
",0.57082,0.831659489977,1.8843457416711475
"CCCn1c(=O)n(CCC(=O)NC2CC(C)C2)c2ccccc21
",2.5178,0.8890406689020001,2.2331061191276795
"COC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1
",3.1944,0.6025933768789999,2.944765270163632
"CC(C)CC[NH2+][C@@H]1CCCc2cccnc21
",2.0685,0.8287233130930001,3.956824455966688
"C[C@@H](O)CCNC(=O)N[C@H](Cc1ccccc1)c1ccccc1F
",3.1796,0.719513951389,2.7587855367692797
"CCC(C)(C)NC(=O)CN(C)C(=O)c1ccc(Br)s1
",2.8874,0.883339167383,2.4217329435245163
"Cc1c2c(cc3c1O/C(=C\c1ccc([N+](=O)[O-])cc1)C3=O)CN(Cc1ccc3c(c1)OCO3)CO2
",4.600219999999998,0.294945939623,2.8972671473285505
"C[C@@H](CC(F)(F)F)[NH2+]CC(=O)N1CCN(Cc2ccccc2)CC1
",1.2351,0.853455768263,3.3006137164708003
"COc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)cc1F
",3.1884,0.926722010633,1.7657144093411876
"Cc1cc(NC(=O)N[C@@H](C)c2ccccc2Br)no1
",3.62822,0.882436189428,2.5535694309895938
"CC(C)NC(=O)c1ccc(OC[C@@H]2CCCN2C(=O)c2cccc(F)c2)cc1
",3.6475,0.8053202316329999,2.454829992407728
"CC1(C)C(N2CC[NH2+][C@@H](C3CCCCC3)C2)C1(C)C
",2.2489,0.813484896014,4.268958227461627
"C[C@@H](C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)c2ccccc2C1=O
",0.7919,0.5075476175110001,2.7542617363922184
"COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(C2CCCC2)C4)cc1OC
",4.88012,0.572481979314,2.6398506353223627
"CCCCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(Cl)c1C)CC(=O)N2
",3.68842,0.365027837778,3.1877218581855704
"CCc1ccc(C)[n+](CC(=O)Nc2ccc(C(C)C)cc2)c1
",3.60702,0.8190634051469999,2.316114529948422
"CC[NH2+][C@@H]1CCC[C@H]1c1nc(-c2cncc(Br)c2)no1
",2.1135,0.930781729316,4.193695357629273
"Cc1ccccc1O[C@H](C)C(=O)Oc1cccc(C(=O)[O-])c1
",1.7314200000000002,0.625340776319,2.7597278152435685
"C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(C)c(C)cc21
",3.65024,0.611306881162,2.4506286645407247
"Cc1ccc([C@@H]2CCC[NH+]2Cc2nc(-c3ccco3)no2)cc1
",2.55802,0.8027961796430001,4.159969881318707
"CC(=O)c1ccc(NCc2ccc(Br)s2)cc1
",4.3253,0.8164633084460001,1.9212896587636337
"COc1cccc(CN2C(=O)C(=O)N(CC(=O)N(C)C3CC3)C2=O)c1
",0.6068,0.56712973422,2.2414872090273206
"CO/N=C/c1ccc(C(=O)N[C@@H](C)c2nc(C)cs2)cc1
",2.92282,0.676132843863,2.774780850412806
"O=C1[C@@H]2CS[C@@H](c3ccc(F)cc3)N2C(=O)N1c1ccccc1
",3.4085,0.7774380484550001,2.982318153634626
"N#Cc1ccc(CN2CCCN(C(=O)CCC(F)(F)F)CC2)cc1
",2.93508,0.839710346203,2.152794227640994
"C[NH+](C)[C@H]1CC[C@H](NC(=O)CCCSc2ccccc2)C1
",1.7407,0.598698359112,3.774571511582472
"Cc1ocnc1CNC(=O)C(=O)Nc1ccc(OC(C)C)c(C#N)c1
",1.8968,0.8063595188349999,2.7003208013940334
"COc1ccc(C(=O)Nc2cccc(C(=O)NC[C@H]3CCCO3)c2)cc1
",2.8563,0.83009699072,2.214776868075326
"COc1cc(C[NH+]2CCC(c3noc(C)n3)CC2)cc(Cl)c1OC
",2.01112,0.896007384124,3.62863868634296
"C[C@H](NC(=O)NCCCc1nc2ccccc2[nH]1)c1ccncc1
",2.9509,0.604258200775,2.6087516990852015
"C[C@@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",3.8978,0.610308758968,2.594524530902124
"C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COc1ccc(Br)cc1Br
",2.7971,0.761093459884,4.41276541213826
"CCC(=O)NCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2
",2.6807,0.854625548018,2.9712089144141833
"Cc1ncccc1NC(=O)CCCNC(=O)OC(C)(C)C
",2.63342,0.81509814693,2.047272770229741
"O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CCN(c2ccc(Cl)cc2)CC1
",1.8302,0.6267639471500001,3.9846503663174784
"Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1
",3.9635,0.545389617685,2.128605811656385
"C[C@H]1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)C[C@@H]1O
",1.0732,0.911908301329,3.019127724763857
"C[C@H]1SCCC[C@@H]1Nc1c(F)cc(Br)cc1F
",4.4233,0.827658560141,3.595950021272364
"CNC(=O)NCC(=O)N1CCCC[C@H]1CCOC(C)C
",1.1116,0.7778324275570001,2.836977187989117
"Cc1cc(N2CCOCC2)nc2c(C)cccc12
",2.68824,0.765225924128,2.035069568003749
"N#CC1([C@H](O)c2ccc(F)cc2)Cc2ccccc2C1
",3.16788,0.895026191733,3.091550850116465
"O=C(NCc1csc(-c2ccco2)n1)NC[C@H]1CCCN(c2ncccn2)C1
",2.9089,0.657184746683,2.9970742856468964
"COCCNC(=O)CCc1cc2cc(OC)ccc2[nH]c1=O
",1.2319,0.7630602790109999,2.062954374556483
"CC[C@@H](C)NC(=O)C(=O)Nc1ccc(OC)nc1
",0.9434,0.791936407651,2.502806408999186
"COC(=O)CN1C(=O)c2ccccc2O[C@@H]1c1ccc(OC)cc1
",2.4016,0.807181532457,2.6444141554523632
"COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)[O-])cc1
",1.4045,0.7832732472380001,3.5245154483971786
"N#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)[C@@H]1c1ccccc1Cl
",4.7626800000000005,0.624078993795,3.072668847141438
"C[C@@H](O)CCC(=O)N(C[C@H]1CCOC1)C1CC1
",1.1749,0.768754058327,3.2682410196357026
"COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(OC)c1
",3.05972,0.789048087951,1.8676446573943208
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@H]1CCO[C@@H]1C
",2.1705,0.894538909724,3.0605120597285302
"Cc1cc(S(=O)(=O)NCc2ccnn2C)sc1C
",1.57694,0.935630916885,2.6588703710468597
"Cc1ncn(C[C@H](C)[NH2+]CCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1C
",0.40274,0.7186998435609999,5.600033156024214
"C[C@H](c1ccccc1)[NH+](CC(N)=O)Cc1cc[nH]c1
",0.6461,0.7122617046619999,4.26911170646969
"C=CCN(CC=C)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
",1.7287,0.428974421332,2.7436892235232837
"NC(=O)CCNC(=O)NCc1ccc(N2CCc3ccccc3C2)[nH+]c1
",0.738,0.724998063906,3.093971643309815
"CCCc1nc2c(o1)CC(C)(C)CC2=O
",2.7822,0.744059235649,2.925608165708232
"CC(C)NS(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1
",1.8963,0.855136636724,1.9616166737063043
"NC(=O)c1ccc(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1
",0.7967,0.5866817253,2.957170925273571
"Cc1ccc2c(c1)CCN2Cc1csc(CNC(=O)c2ccccc2)n1
",3.94422,0.721266847939,2.158564307277425
"CCCC[NH2+][C@@H](C)C[C@H]1CCCCC[NH2+]1
",0.6345,0.619548502138,5.5364033355356135
"CC[C@@](C)(CNC(=O)c1cc2c(s1)CCC2)N1CCOCC1
",2.4675,0.904717120641,3.117052801732489
"Cc1nc2ccccc2nc1N1CC[C@H]([N+]2=CCCC2)C1
",2.3940200000000003,0.7926078087369999,3.668975723609593
"C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(-n2cccn2)cc1
",3.5024,0.783449943127,2.27918480193515
"CN(C(=O)CCS(=O)(=O)c1ccc(C#N)cc1Cl)c1ccccc1
",3.03848,0.8093241658239999,2.278513922871138
"Cc1ccccc1[C@@H]1Nc2ccc(C(=O)N(C)C)cc2[C@H]2C=CC[C@@H]21
",4.52332,0.7840608607520001,3.313300064905933
"Cc1ccc(C(=O)C2CCCC2)cc1C
",3.67634,0.650404581299,1.6845474045182025
"CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2cccs2)C1
",3.2137,0.716204671645,3.931747944998404
"C[NH+]1CCN(c2ccc(NC(=O)CCC3=c4ccccc4=[NH+]C3)cn2)CC1
",-2.3003,0.592063204413,4.07115361519732
"[NH3+][C@@H]1C=C[C@H](C(=O)N[C@H]2CCC[C@@H](OCC(F)(F)F)C2)C1
",1.1793,0.775540136671,4.567118533597692
"Nc1ccc2c(c1)CC[C@H]2N1CCO[C@H]2CCCC[C@@H]21
",2.8995,0.792330797068,3.477161572171485
"CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)o1
",2.7635,0.89123501677,3.1081324237395203
"COCc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1
",3.5728,0.857204479989,2.192195834988871
"COC(=O)c1c(NC(=O)C[C@H]2SC(N3CCOCC3)=NC2=O)sc2c1CC[C@H](C)C2
",2.3183,0.702822882966,3.40494165239528
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)[C@@H]1C
",2.802,0.7970995776019999,3.0224201603569014
"Cc1ccc2nc(NCCNC(=O)c3cnccn3)c(C#N)cc2c1
",2.0468,0.696292896601,2.418562774638181
"C[S@@](=O)c1cccc(NC(=O)N2CCC[C@@H]2CN2CCOCC2)c1
",1.7525,0.90448651778,3.1628328021637313
"Cc1cc(F)cc(C(=O)N[C@@H]2C[C@@H]2c2ccccc2F)c1
",3.55912,0.896459766634,2.800968486810632
"C[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@H]1CCCC[C@H]1C
",3.6482,0.7984884649940001,3.043968316458105
"COc1ccccc1CN(C)C(=O)CSc1ccc(Cl)nn1
",2.8893,0.752457184997,2.2049913472611995
"O=C(CCc1cccnc1)NC(c1ccccc1)c1ccccc1
",3.92,0.7237115127529999,1.7798850250084364
"CC[NH+](CC)[C@@H](C)CNC(=O)NCc1ncn(C)n1
",-1.0725,0.6203348189469999,4.3555366298284905
"C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cc1csc(N2CCCC2=O)n1
",2.9402,0.554729606511,2.975529340449688
"CCNC(=O)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2
",3.8282,0.590846539946,2.5347780043016983
"CC(C)[C@H](CO)NC(=O)c1ccc(NC(=O)C2CC2)s1
",1.8433,0.754291487205,2.8269496355415646
"CCCCN(C)C(=O)N[C@@H](CC)c1cccc([N+](=O)[O-])c1
",3.4874,0.6036397598100001,2.624941833051933
"CCOc1ccccc1C(=O)Nc1ccc(C(=O)NCc2ccco2)cc1
",3.8606,0.6457393707419999,1.8023886837315128
"C[C@@H]1CCc2c(F)cccc2[C@H]1[NH2+]CCNS(=O)(=O)c1ccn(C)c1
",1.3295,0.766057582174,4.224438467986285
"C=CC[C@H](C)[C@@H](C)[NH2+]CC(=O)NC1CCCCC1
",1.5994,0.671039444116,4.063475009449908
"CCCS[C@@H]1CC[C@@](NC2CC2)(C(=O)OC)C1
",2.3459,0.742105128913,3.768882590830466
"CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccnc1
",3.8786,0.718769210925,2.525594746656441
"COc1ccc(-n2cnn(CN(C)[C@@H](C)c3nc4ccccc4s3)c2=S)cc1
",4.67209,0.412427621876,3.0336625386589464
"Cc1cc(CCNC(=O)CNC(=O)c2ccccc2)on1
",1.07172,0.843281418609,1.9393774665860164
"CCN(C(=O)c1cccc(OCC(F)F)n1)[C@H]1CCCC[C@@H]1C
",3.7663,0.7754998712219999,3.4137559814318283
"O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
",3.407,0.575297433999,4.123187045127853
"CN(C(=O)c1ccc(F)cc1O)[C@@H]1CCCN(c2ccccc2)C1
",3.2723,0.924613507723,2.523351938257795
"CCOc1ccc(Cl)c(C(=O)Nc2nc(CC)c(C)s2)n1
",3.71332,0.8841316497299999,2.39245688303164
"CC[C@H]1CCCC[C@@H]1OC(=O)c1cn(Cc2cccnc2)nn1
",2.847,0.787990363011,3.1712807984524938
"Cc1cc(C)nc(NC(=O)[C@H](C)Oc2ccccc2)n1
",2.4994400000000003,0.926511441739,2.316329031145962
"Cn1cc(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)ccc1=O
",1.1886,0.898230016225,2.5795446917113853
"CCc1onc(C)c1NC(=O)N[C@H](c1ncc(C)s1)C1CC1
",3.58314,0.8603272910680001,3.4952037294932534
"CCOC(=O)CN(C(=O)[C@@H]1CCO[C@@H]1C)C1CCCC1
",1.7457,0.726720184061,3.3278303898384416
"Cc1cc(C)c(CNC(=O)N2C[C@@H](C)O[C@H](C)C2)c(=O)[nH]1
",1.31054,0.872838540555,3.197346734254536
"COc1ccccc1N(C)C(=O)c1cn(-c2ccc(Cl)cc2)nc1C
",4.11932,0.680098436487,2.152252994418401
"[NH3+]C[C@@H]1CC[C@@H](C[NH2+]C[C@@H]2CCOC2)O1
",-1.6242,0.614888402259,5.476353246656621
"O=C(NCC1(CN2CCOCC2)CCCCC1)N1C[C@@H]2CC=CC[C@H]2C1
",2.8767,0.777235461643,3.5876858921024732
"CCN(C(=O)CSCc1ccccn1)[C@H](C)c1ccc(F)cc1
",4.0636,0.738192402818,2.674249234425737
"Cc1cc(C)n(C[C@H](C)C(=O)Nc2ccccc2Br)n1
",3.53724,0.906546776178,2.5348163488282798
"CC[NH2+][C@@H](Cc1ccc(C)cn1)c1ccc(C)cc1F
",2.70464,0.887469498802,3.5747861740031035
"CCN(Cc1cccc(NC2CCC(c3ccc(O)cc3)CC2)c1)C(C)=O
",4.8989,0.731554265836,2.2087671206791804
"C[C@@H]1CCC[C@]([C@H]([NH3+])Cc2ccsc2)(N(C)C)C1
",2.4116,0.8922773307080001,4.425060029369092
"COc1ccccc1[C@@H](CNC(=O)Cn1cccn1)[NH+]1CCCC1
",0.4279,0.790775601366,3.8748558749093767
"O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccncc1
",1.7253,0.485700176979,2.5717730129913767
"Nc1c(Cl)cc(Cl)cc1C(F)(F)F
",3.5944,0.659801104644,2.1502243653934414
"O=C(c1ccc(Br)o1)N1CCC2(CCc3ccccc3O2)CC1
",4.0421,0.7272030099019999,2.9192991010688534
"COc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)o1
",2.9363200000000003,0.5214157188790001,2.4090372933649316
"C=CCNC(=O)[C@H](C)Nc1ccc(C)cc1C
",2.40604,0.765561474043,2.482191726338512
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1
",2.00512,0.563818460768,3.1083076921006163
"Cn1cnc(S(=O)(=O)Oc2cccc(C(N)=O)c2)c1
",0.2867,0.8298425676000001,2.5093581151221507
"Cc1cccc(N(C)C[C@@H]2Cc3ccccc3S2)c1
",4.1482199999999985,0.7915813406290001,2.8436020843739467
"COC(=O)Nc1cccc(NC(=O)CCn2cncn2)c1
",1.4852,0.8769768244930001,2.066344389662937
"O=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)N[C@@H]1CCS(=O)(=O)C1
",2.5472,0.729801638722,2.465701299963857
"Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1C
",4.02884,0.645250207918,2.648166075703364
"Oc1ccc(N2CCN(c3cncc(OCc4ccccc4)n3)CC2)cc1
",3.0878,0.743336085949,2.135800384914946
"O=C(NC[C@H]1CCN(c2ccccc2)C1)Nc1nnc(C2CC2)s1
",3.0635,0.86495832092,2.684296314469817
"COc1ccc(F)cc1NC(=O)C(=O)N1CCC(Nc2ccccc2F)CC1
",3.015,0.780606279833,2.147104136678242
"C[NH2+]Cc1ccc(O[C@H](C)[C@@H](C)O)c(OC)c1
",0.5365,0.777667960549,3.837952867639688
"CCC(CC)C(=O)NCCc1coc(-c2ccccc2)n1
",3.4365,0.830304071163,2.1712797742783234
"CCC(CC)[C@H](C#N)S(=O)(=O)c1ccc(F)cc1F
",3.06688,0.7726969274429999,3.2093547836746463
"COCCOc1cc(C)ccc1NC(=O)N1CC[C@H](C)[C@@H](O)C1
",2.25482,0.817662541717,2.944209106431828
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccccc1[N+](=O)[O-]
",4.7523,0.351886769479,2.0865245845847653
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2cccc(N(C)C)c2)s1
",2.59202,0.7970462639920001,2.753080725065072
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2[C@H]2CC=CCC2)cc1
",2.53822,0.580424534774,3.9569621480398416
"Cc1c(C#N)c(NC(=O)COC(=O)c2cnn(C)c2)n(Cc2ccc(F)cc2)c1C
",2.69302,0.628191295647,2.4560008167975056
"CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H]4CC(=O)N(C(C)C)C4)C3)cc2n1
",2.8833,0.7318288279299999,3.6570674318567717
"C=CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1[C@H]1CCS(=O)(=O)C1
",1.5531,0.309962418255,3.3891814658934862
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccccc1N1CCCCC1
",2.7625,0.768882309039,2.9560399913049733
"CC(=O)NCCCN(C)c1cc[nH+]c2ccsc12
",1.6778,0.8419910879770001,3.713867009702321
"O=c1[nH]cnc2cc(-c3ccc(Cl)cc3)sc12
",3.305,0.718525154922,2.3381770998939317
"C[C@@H](NC(=O)c1sc2ccccc2c1C[S@@](C)=O)c1ccc2ccccc2c1
",5.424,0.464941384287,3.1133281281206564
"CCN(CC)c1ccc(CNC(=O)N2CCC[C@H](C)CC2)c[nH+]1
",2.6785,0.903242629202,3.605021778804435
"Cc1cc(F)c(-c2csc(-c3ccccc3N)n2)cc1F
",4.6459199999999985,0.669010870722,2.2497048981375163
"CCOC(=O)c1nc2ccccc2nc1Nc1ccccc1OCC
",3.9488,0.6632840622739999,2.040087774638181
"O=C(NCc1ccc(Br)cc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",1.2535,0.842097877867,4.384781452397142
"C[C@@H](NC(=O)c1cccc(C(=O)OC(C)(C)C)c1)[C@@H]1CCCO1
",2.9392,0.858850887764,2.8534856861021582
"Cn1cnn(-c2ccc(NC(=O)NCC[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)c1=O
",2.5188,0.8634195970790001,4.204778291683448
"CC[C@H]1CCCCN1C(=O)c1cccc(N2CCNC2=O)c1
",2.6209,0.929915932877,2.638476977556664
"COCc1cc(C(=O)N[C@H](c2ccccc2)C(C)C)no1
",2.9481,0.879049499886,2.5701464305953365
"C[C@H](Cc1cccs1)[NH+](C)CCCn1cc(N)ccc1=O
",1.028,0.813698668779,4.1613202469149355
"O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)Nc1ccc(Cl)cc1
",2.8658,0.659424513949,4.000504572117228
"CC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
",3.0593,0.6102900163930001,2.492319091692595
"CNc1ncc2c(n1)CN(CC1(N3CCOCC3)CCCCC1)C2=O
",1.5092,0.900468973327,2.97964723196168
"Cc1cscc1C[NH2+]Cc1cc2c(cc1Br)OCO2
",2.8113200000000003,0.922168482844,3.639850342125916
"CN[C@@]1(C#N)CCC[C@H](Sc2ccncn2)C1
",1.99308,0.8331823625120001,3.994234786962601
"CC(C)C(=O)Nc1ccc(C[NH2+]Cc2ccc3c(c2)OCCO3)cc1
",2.3159,0.8486585788079999,2.849747390022797
"CCOC(=O)[C@H](C)N(C)Cc1c(C)nn(C)c1OC
",1.1205200000000002,0.733755154095,2.9861464759823377
"O=C1CNc2ccccc2N1Cc1cc(F)cc(Br)c1
",3.5469,0.8887922062270001,2.2994485889137053
"Cc1ccc(CNC(=O)c2[nH]c3ccccc3c2Cl)cc1
",4.05972,0.724722772482,1.863779774278324
"Oc1ccc(Br)c(CN2CC[NH+](Cc3ccon3)CC2)c1
",1.0434,0.8746108615629999,3.8281677061824846
"C[NH+](C)Cc1ccccc1CNC(=O)[C@H]1CCS(=O)(=O)C1
",-0.618,0.793774807915,3.5735180441366747
"CC(C)c1ccc(NC(=O)Cn2ccnc2-c2cnccn2)cc1
",3.1022,0.773593853673,2.22245287087965
"O=C([O-])c1ccc(Cl)cc1-c1ccc(O)c(F)c1
",2.2152,0.908063848961,2.4455124432603608
"CC1(C)COCCN1CC1CCC(C[NH3+])CC1
",1.1455,0.8151303881559999,3.3370992741482493
"Cc1ccc2c(c1)=[NH+]C(=O)[C@@H](CCN1C(=O)c3ccccc3C1=O)C=2
",-0.68158,0.7899036544760001,3.7225352388403135
"Cc1ccc2nc(C)c(C)c(C(=O)N(C)C3CCSCC3)c2c1
",4.12766,0.799299540254,2.5669303979738327
"Cc1ncc(-c2ccncc2)c(C2CCC(CNC(=O)COc3ccccc3F)CC2)n1
",4.45512,0.568641152179,2.484550824281793
"O=C(CCOc1ccc(Cl)cc1Br)NC1CC1
",3.15,0.8930426645469999,1.8818138813495582
"C[C@@H](N)c1[nH+]ccn1C1CC1
",0.6568,0.676305339632,4.814228022601204
"C[C@@H](CNC(=O)Nc1ccccc1C(=O)N1CCCCC1)C[NH+]1CCCC1
",1.749,0.716591003707,3.6019118729940667
"CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1cccc(O)c1
",4.7814,0.389202887322,3.2128357955007774
"C[C@@H](c1cccc(Cl)c1)N1CC[NH+](Cc2ccon2)CC1
",1.7897,0.941580266969,4.137768381137153
"CC[C@@]1(c2cccc(Cl)c2Cl)CCC[NH2+]1
",2.9559,0.8167333998209999,4.221204321591408
"CC(C)C[C@H]1COCCN1C(=O)c1ccc(-n2ccnn2)cc1
",2.1544,0.8704204149700001,2.9562365501868992
"Cc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3ccccn3)[nH]n2)o1
",3.35042,0.7872064517470001,2.9813892815027816
"CC[NH+]1CCN(c2cc(CNC(=O)Nc3cccc(C)c3)cc[nH+]2)CC1
",0.85562,0.7564597468250001,4.019498412540584
"O=C([C@H]1Cc2ccccc2S1)N1C[C@H]2C[NH2+]C[C@@H]2C1
",0.355,0.821086133698,4.526328437011587
"Cc1nonc1OCCNC(=O)c1cn(Cc2ccccc2Cl)nn1
",1.48002,0.640155405589,2.5393262361766418
"Cc1ccc(F)cc1NC(=O)[C@H](C)S(=O)(=O)CC(F)(F)F
",2.4382200000000003,0.8639220334909999,2.835426178531016
"C[C@@H]1Cc2ccccc2[C@H]1[NH2+]C1CCC(O)CC1
",1.7868,0.825775708851,4.208500476905529
"COC(=O)c1ccc(C[NH2+][C@@H]2CCCC[C@@H]2C(C)(C)C)[nH]1
",2.4696,0.837299733097,4.325557400176636
"CCOC[C@H]1CCCN(C(=O)N[C@@H]2C[C@@](C)(OC)C2(C)C)C1
",2.6481,0.8458645861599999,3.89030334517932
"O=C(NC[C@@H](NC(=O)Nc1cccnc1)C1CC1)Nc1cccnc1
",2.1984,0.648146588021,2.7778350763267703
"COc1cc(Cl)ccc1C(=O)NC1(c2nc(C)no2)CCCCC1
",3.62942,0.887911845702,2.579949319827122
"CSc1ccc(NC(=O)C(=O)N2CC[C@H]([NH+]3CCCCC3)C2)cc1
",1.0167,0.642207330881,3.9612101224010168
"CC(C)NC(=O)C1CCN(C(=O)c2c[nH]c3nccc(Cl)c23)CC1
",2.5931,0.8921343904539999,2.436842907319523
"NNc1ncc(COc2ccc([N+](=O)[O-])cc2Cl)s1
",2.5693,0.498375103495,2.4701348651500616
"Cc1cnc(Cl)nc1OCC1CCOCC1
",2.24382,0.7647518827580001,2.615141786385122
"O=C([O-])CN(c1ccccc1)[C@@H]1CCO[C@]2(CCSC2)C1
",1.2976,0.848584102467,4.5124020982647535
"O=C(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)c2c(c1)OCCO2
",2.3392,0.774129566999,2.3326885386002463
"COc1c([C@H](O)CC2CCCC2)c(C)nn1C
",2.35082,0.8764029275859999,3.1562112239546782
"C=CCCCN(C)C(=O)Nc1ccc([N-]S(C)(=O)=O)cc1
",3.0813,0.612933015616,3.3079820819706303
"Cc1nc(C2CCCC2)sc1C(=O)N[C@@H]1CC=CCC1
",3.94762,0.8273346724320001,3.0636249671065516
"CCc1ccc(C[C@H](O)[C@@]2(C)CCCO2)cc1
",2.7215,0.863483013876,3.2401969729908577
"CCN(C(C)=O)[C@H](C)c1ccc(C#N)cc1
",2.48768,0.77796846477,2.6031742654090153
"COc1ccc(NC(=O)c2ccccc2)c2ccccc12
",4.1007,0.752984392521,1.4813558524624335
"CC(C)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1
",3.8098,0.70851404403,1.967345580068045
"C[C@@H]1C[NH+](Cc2ccccn2)CC[C@@H]1NCCn1c(=O)[nH]c2ccccc21
",0.8077,0.614576207214,4.290130350999037
"CCc1ccc(C(C)(C)NC(=O)[C@@H](C)OC[C@@H]2CCCO2)cc1
",3.1844,0.827242412412,3.0545694429702896
"N#C[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
",4.95368,0.6161425205709999,2.42366740253668
"CC(C)[NH+]1CCC(N(C)C(=O)CCc2nc(-c3cccnc3)no2)CC1
",0.9783,0.8448899956579999,3.4524161838503553
"COc1ccccc1-c1noc(COC(=O)c2cccnc2Cl)n1
",3.1506,0.510988631683,2.134325111682326
"CC1(C)CN(C(=O)Nc2nnc(Cc3ccccc3F)s2)CCS1
",3.6273,0.877908968045,2.748110858288662
"COc1ccc(Cl)cc1C(N)=O
",1.4475,0.7660387035609999,1.5396925229462999
"CCc1ccccc1NC(=O)C[NH+]1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1
",1.28688,0.636923305018,3.5091010052909866
"C#CCN1C(=O)N=C(N)[C@H]1c1ccc(F)cc1
",1.2928,0.788489210554,3.3469817640528783
"CC[C@H](CC[NH3+])CCc1nc2ccc(C)cc2s1
",3.19552,0.8413405396870001,3.4055112570922677
"CCc1n[nH]c(C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)n1
",3.6151,0.858606597375,5.6126992119422106
"O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1
",1.3524,0.609691537137,3.3696810494944485
"COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)c(=O)oc12
",3.7073,0.722926602242,1.8592166960507568
"Cc1cccc([C@H](C)C(=O)N[C@H](CO)c2cc(F)c(F)c(F)c2)c1
",3.36562,0.806492667993,3.02094720401606
"CCCc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1
",3.2535,0.5572515339190001,2.811729902072692
"O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1CCc1ccccc1
",0.6699,0.438171956268,3.638673346949142
"CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
",-1.5397,0.480289058489,3.577565873353428
"CC1CCC([NH2+][C@@H](C)[C@H](C)O)CC1
",0.8978,0.685081387314,4.604172036763523
"COc1ccc(Br)cc1S(=O)(=O)N(C)CC(=O)Nc1c(C)cccc1C
",3.33374,0.7328727301919999,2.0768301488043197
"Clc1cccc([C@@H]2C[NH2+]CC[C@]23CCCOCC3)c1
",2.5776,0.8386560428350001,4.6543487517480235
"Cc1ccc(C)c(NC(=O)c2ccccc2Br)c1
",4.31824,0.842882037006,1.5455418875303764
"Cc1ccc(C(CO)(CO)Cc2c(Cl)cccc2Cl)cc1
",3.76692,0.852590573756,2.450340967912277
"CCOc1ccc(OC(=O)[C@@H](C)NC(=O)c2ccoc2)cc1
",2.4022,0.654863729011,2.533870100562691
"Cc1cccc(NC(=O)CCNC(=O)c2ccc3c(c2)OCO3)n1
",1.87732,0.8805413338200001,2.0297224360970407
"NC(=O)CNC(=O)[C@H](Sc1cc(Cl)ccc1Cl)c1ccccc1
",3.4283,0.750870790611,2.5946404400470393
"C[C@H](O)C1CCN(C(=O)C(=O)Nc2cnc(C(C)(C)C)nc2)CC1
",1.332,0.804528026623,3.089107945915293
"C[C@H]1CCCC[NH+]1CCCNC(=O)NCc1cccc(Br)c1
",2.0957,0.6638028857,3.994238501084311
"COC(=O)[C@H](C)N(Cc1nnc(-c2ccc(F)cc2)o1)C1CC1
",2.4016,0.7618943633159999,2.8299644785085767
"CC(C)c1ocnc1C(=O)N(C)[C@@H](C)c1ccc([S@](C)=O)cc1
",3.3686,0.824759718603,3.6045895499802136
"CCOC(=O)CCN(C)[C@@H](C)c1cc(F)ccc1F
",2.9108,0.738720113357,2.6194271275660483
"CNC(=O)Cc1ccc(NC2CCC(C(=O)OC(C)(C)C)CC2)cc1
",3.2875,0.789324723943,2.1806124401900195
"CC[C@H]([NH2+]C[C@H]1CN(C)CCO1)c1ccc(Cl)c(Cl)c1
",2.3385,0.903834548357,4.112002367860422
"Cc1cc(F)cc(NC[C@@H](O)COC2CCC(C)CC2)c1
",3.50222,0.824682958671,2.841031176358048
"CCN(Cc1ccccn1)S(=O)(=O)c1ccc(F)c(NC(C)=O)c1
",2.3899,0.866961492666,2.1246978389550524
"CN(C)N1C(N)=C(C#N)[C@H](c2c(F)cccc2Cl)C2=C1CCCC2=O
",3.05588,0.86686011597,3.3359144880914764
"O=C(Nc1cccc(F)c1)N1CCC[NH+](CCO)CC1
",-0.0595,0.7491563278550001,3.8221419432338735
"C[NH2+]C[C@H](C)C(=O)N1CCC[C@H](C)[C@@H]1C
",0.4627,0.74154272259,4.413488491411863
"C[NH2+][C@H](C)C[C@@H](C)Cc1nc(C)c(C)s1
",1.91034,0.8228383255320001,4.453072933031144
"Cc1nc(Br)ccc1NC(=O)c1cccc(NC(C)C)c1
",4.22512,0.7810017686409999,2.1722314188406564
"C[C@@H]1CN([C@@H](CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c2c(F)cccc2Cl)CCO1
",3.7648,0.390001160067,3.4118518681887027
"C[C@@H](CCc1ccccc1F)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O
",2.6738,0.7901432048739999,3.2107860956527365
"Nc1ccc(Oc2nc(Cl)nc3ccsc23)cc1
",3.7192,0.556560168499,2.378416905281856
"CS(=O)(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1N1CC[NH2+]CC1
",0.4039,0.7122293965009999,2.8900490795747413
"Cc1ccc2c(c1)[C@H]([NH3+])CC21CCN(C(=O)OC(C)(C)C)CC1
",2.9504200000000003,0.792147856257,3.839282178548815
"CC1=N[C@@H](CNC(=O)CC2=c3cc(F)ccc3=[NH+][C@@H]2C)SC1
",-0.8812,0.793255000896,4.989294722282468
"C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2[n+](CCCOC)c1N
",0.97812,0.278365976047,3.0476921600472786
"Cc1cc(S(=O)(=O)N[C@H]2CCCCC2(C)C)ccc1N
",2.82432,0.8367655697220001,2.8818701483620788
"O=C(Nc1ccc2c(c1)COC2)NC1CCN(c2ncccn2)CC1
",2.2973,0.898415548014,2.3888223380477442
"Cc1cccc(NC(=O)C(=O)NCc2ccc(COC(C)C)cc2)c1
",3.17492,0.7824575815189999,1.9062622251876336
"Nc1ccc(F)cc1OCc1ccc(Br)cc1F
",3.8885,0.844062543273,1.970087118299608
"Cc1ccc(SCCC(=O)N(C[C@H]2CCCO2)c2nc3ccc(F)cc3s2)cc1
",5.4382199999999985,0.454071746254,2.8655723880449795
"Cc1occc1C(=O)Nc1cc(NC(=O)C[NH+]2CCC[C@H]2C)ccc1F
",1.98512,0.767275369805,3.9633923226582186
"COCCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
",0.5646,0.72003949839,1.8903034748969103
"O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)Nc1ccc(F)cc1F
",4.2393,0.4290098314900001,2.3876857260743063
"CCC[C@H](NC(N)=O)C(=O)NC[C@@H]1CCCO1
",0.1186,0.634537996315,2.8693598412396284
"Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1
",2.18922,0.716657995935,2.620073936236736
"CN(C)C(=O)CCNC(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",-0.1345,0.777665597431,4.312231827340045
"CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1
",4.0366,0.738534247435,2.3618809334360518
"COC(=O)c1ccc(C[S@](=O)c2cc(C)ccc2C)nc1
",2.79284,0.8100096850409999,2.847879317346223
"C[C@H]1CN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)C[C@H](C)O1
",2.6156,0.748558397981,3.2838330123761534
"O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1
",3.2544,0.488039544022,2.4425958846592835
"CCc1cnc(Cn2cnc3cccc(Br)c3c2=O)o1
",2.7577,0.734877231712,2.6362720706950817
"CC[NH+]1CCN(C(=O)Nc2c[nH]c3c(C)cccc3c2=O)CC1
",0.58882,0.7733845060660001,3.568811962322947
"Nc1cnc2c(ccc3nn(-c4ccccc4)nc32)n1
",1.9459,0.5697666693519999,2.520931180006821
"Cc1cccc(NC(=O)OC(C)C)n1
",2.34692,0.786542224624,2.008450221319668
"CSc1nc(Cl)cc(N2CCOCC2)n1
",1.6885,0.454078250597,2.3385080740811968
"O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C/C=C/c1ccccc1
",1.758,0.607495262953,2.8208734339258315
"Cc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
",3.44662,0.7777929861280001,1.9585726229945413
"COc1ccc(-c2nc(CN(c3cccc(C#N)c3)S(C)(=O)=O)co2)cc1
",3.18808,0.638989585761,2.4012787958461197
"COc1cccc(N2CCN(C(=O)c3c(F)ccc(C)c3Cl)CC2=O)c1
",3.28512,0.8115539152949999,2.2600160279251984
"O=c1c(Cc2ccc(Cl)cc2)c([O-])ccn1Cc1ccccc1
",3.2144,0.7281227626279999,2.3652642484983097
"N#C[C@H](c1ccccc1)[C@@H]1CCC[NH+]1CCC(=O)Nc1cccc(F)c1
",2.50898,0.838182985923,4.171981477456224
"COc1cccc(/C=C(\NC(C)=O)c2nc3cc(Cl)ccc3[nH]2)c1
",3.8591,0.732734614615,2.457659274578253
"O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1
",1.7473,0.579308983987,3.0420911785063685
"Cc1ccc(/C=C/CC(=O)NCCNC(=O)c2ccccc2Cl)cc1
",3.59792,0.7259252583720001,2.0388657540531323
"CC(=O)c1cc2ncc(C(=O)NC3CCCCCC3)cc2[nH]1
",3.2181,0.66435339058,2.3130706099340106
"COc1ccc(CCN2C[C@H](Nc3cnc4ccccc4n3)CC2=O)cc1
",2.8939,0.724341947438,2.6808169587554325
"COc1ccc(OC[C@@H]2CCCN(C(=O)c3ccnc(OC)c3)C2)cc1
",3.03,0.7873704341429999,2.502416868075328
"COc1ccc(C(=O)/C(=C(/[S-])NC2CC2)[n+]2cccc(C)c2)cc1F
",2.73812,0.371264864073,3.101638527146542
"COc1ccc(CN2CCN(C(=O)Cn3ccccc3=O)CC2)c(OC)c1OC
",1.2185,0.70308640912,2.2386382798701927
"CCCc1cc(NC(=O)N(C)Cc2ccc(F)cc2Cl)n(C)n1
",3.829,0.8723543074429999,2.456726586160647
"CCCCc1ccc(NC(=O)c2cnc3cc(C)ccn3c2=O)cc1
",3.59782,0.7552929772600001,2.073463587205895
"Cc1cc(=O)n(C)cc1NC(=O)N1CCC[C@H]1c1ccc(C(C)C)cc1
",4.18612,0.864251901121,2.7880017911522508
"CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1
",2.3357,0.833087669941,1.9115651588937084
"CCC[NH2+][C@H](Cc1ncnn1CC)[C@@H]1CSCCO1
",0.3145,0.8015488779009999,4.783949701807686
"O=S1(=O)N=C(NCC2(c3ccccc3)CC2)c2ccccc21
",2.4569,0.946411087687,2.4530750055384054
"COc1cccc(-c2noc(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)n2)c1
",2.0498,0.850654044858,3.000771890057172
"C[C@H]1C[C@H](C)CCN1C(=O)c1ccccc1SCC(N)=O
",2.5246,0.8681191959100001,2.938865092484328
"C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F
",1.0462,0.911931901882,3.3197783132019048
"Nc1cc(C(=O)O[C@@H]2CCOC3(CCCC3)C2)ccc1Br
",3.6799,0.632455732058,3.5278474545785787
"O=C(NCCOc1ccccc1C(F)(F)F)N1CCOC[C@@H]1C1CC1
",2.9046,0.8168918717139999,2.9051237576454514
"COc1ccc(NC(=O)NCC(C)(C)c2ccncc2)c(Cl)c1
",3.8429,0.8458719737289999,2.17220034989691
"COc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccccc1Cl
",4.2326,0.310777227789,2.2014963577805524
"O=C(C[NH+]1CCN(C(=O)C2CCN(c3ccc(Cl)nn3)CC2)CC1)Nc1ccc(F)cc1
",0.8513,0.700393241611,3.2407525450715227
"Cc1ccc(NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)cc1C
",2.56834,0.634294415013,2.158109953522013
"CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1cccs1
",5.2739,0.521918038284,3.1750560191514863
"O=C(C[C@H]1C(=O)N(C2CC2)c2nc3ccccc3n21)Nc1cccc(Cl)c1
",3.7686,0.7266383249070001,2.7636330287613737
"CCCNC(=O)[C@H](C)NC(=O)c1ccncc1C#CCO
",0.0699,0.687319512392,2.8399702987785838
"CSc1ncc(CN2CCO[C@@H](Cc3ccccc3Cl)C2)cn1
",3.2954,0.600840912831,2.8560035786807934
"COc1ccc2oc(C(=O)NCc3nc4ccccc4n3C)c(C)c2c1
",3.56652,0.596648481934,2.1669542295884003
"COc1cccc2c1CC[C@@H]2NCCc1coc(-c2ccc(F)cc2)n1
",4.3089,0.688399739465,2.785676285079376
"Cn1c(/C(C#N)=C\c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1
",3.45448,0.405282265053,2.439148310932872
"COC(=O)[C@H](NC(=O)[C@@H](C)c1ccsc1)c1ccc(F)cc1F
",3.1603,0.839652531808,3.214096675113145
"Cc1n[nH]c(C2CC2)c1C(=O)N1C[C@@H](C[NH+]2CCCC2)C[C@@H](CO)C1
",0.34482,0.7355744553839999,4.665202442603217
"Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nc3ccccc3c2=O)cc1
",4.30122,0.30041670036,2.2307314694430818
"CN(C)[C@@H](C[NH2+][C@@H]1CCCC1(C)C)c1ccccc1
",2.4314,0.8626334125309999,3.967045862251016
"Cc1cccc(N2C[C@@H](C(=O)N3CCC(OCC(C)C)CC3)CC2=O)c1C
",3.3199400000000003,0.782404532885,2.7864296481419952
"CNC(=O)c1ccc(OC)c(NC(=O)N(C)CCC(C)C)c1
",2.5646,0.846439673347,2.0263661212024022
"CN(CCc1cccs1)C(=O)Nc1ccc(Oc2cccnc2)nc1
",4.0368,0.699202913962,2.359747337335758
"CCc1ccccc1NCC(=O)Nc1cc(F)ccc1F
",3.5778,0.861753489322,1.7999935552431197
"CCN(CC(=O)NC(C)(C)C)Cc1ccc([N+](=O)[O-])cc1
",2.3314,0.645731788025,2.0575985654871136
"COc1ccc2oc(-c3ccc(NC(=O)c4cccs4)cc3)nc2c1
",4.8172,0.548017261092,1.9756038178415525
"Cc1cc(NC(=O)CN2CCO[C@H](c3ccccc3Cl)C2)no1
",2.64842,0.926670210309,2.7264554313057796
"C[C@H]1C[C@@](C[NH3+])(N2CC[NH+](CC3CC3)CC2)CS1
",-0.897,0.7289255014229999,5.908506394065294
"OC[C@H]([NH2+]Cc1ccc(-c2ccccc2)cc1)c1ccccc1
",3.1506,0.711078049225,3.0093442013592546
"Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C(N)=O)CC1
",1.53442,0.92661325623,2.029710667186309
"Cc1ccc(/C=C/CC(=O)Nc2cc(C)ccc2[N-]S(C)(=O)=O)cc1
",4.31024,0.801967516488,3.03628668768166
"CC[NH+]1CCN(c2ccc(N[C@@H](C)c3nc(C(C)(C)C)no3)c(C)c2)CC1
",2.57342,0.842847474894,3.995843186603533
"Cc1csc(=O)n1CCC(=O)N[C@H](C)c1cccc(N2CCCC2)c1
",3.08592,0.851693241212,2.704620612621463
"CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CO)cc1
",0.5224,0.758965199566,2.2814723764348277
"COc1cc([C@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)c(OC)c2c1OCO2
",0.73398,0.812947713668,3.5718632432836976
"O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1
",3.8067,0.683260214274,2.0547605772226376
"CCn1nc(C)c(NC(=O)N[C@H]2CCOC3(CCCCC3)C2)c1C
",3.52324,0.86790342301,3.551120167548193
"COc1cc(OC)cc(C(=O)N(C)Cc2ccccc2)c1
",2.9760000000000004,0.8391182801450001,1.6853075056994449
"C[NH+](Cc1cccc(-c2ccccn2)c1)CC1(O)CCCC1
",2.0684,0.8903014231820001,3.5776370050291924
"CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O
",1.19212,0.673683234938,3.5218812123606007
"CN(C(=O)Cn1c(CCNC(=O)c2cccnc2)nc2ccccc21)c1ccccc1
",3.0668,0.49901817126,2.201662165140858
"O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1c1cccc([N+](=O)[O-])c1
",4.5568,0.327565491431,2.370773663045547
"CON(C)C(=O)CNC(=O)c1cc(C)cc(C)c1
",1.05304,0.8236864017129999,2.1231779259919143
"Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccc([O-])nn1
",2.31542,0.772512660762,2.7137487202328927
"O=C(c1cc(-c2ccccc2)on1)N1CCC2(CC1)OCCCO2
",2.7108,0.843991207738,2.851359493544264
"COc1cccc2c1N(C(=O)CCc1ccc(C)o1)CCC2
",3.50862,0.847668957537,2.3077453352087343
"CN(Cc1ccccc1Br)C(=O)Nc1ccccc1N1CCCC1=O
",4.2398,0.7985293458570001,2.1315218753965777
"O=Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1
",4.6719,0.649973693199,2.2339523840190783
"CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",3.66412,0.756264115733,3.178677112949562
"COC(=O)CN(Cc1nnc(-c2cc(C)oc2C)o1)C1CCOCC1
",2.1004400000000003,0.73536715346,2.7629805969567074
"CC[NH2+][C@@H]1[C@H](N2CCOCC2(C)C)CCC1(C)C
",1.2377,0.831676443553,4.676843913688527
"COc1cc2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)n(C)c2cc1OC
",2.2887,0.465103400311,2.2663383158695822
"COc1ccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1OC
",5.5209,0.611487831425,2.8741489927686263
"Oc1ccccc1OCc1ccc(F)cc1
",3.1103,0.846240373796,1.486839779696158
"Cc1cc(C(=O)Nc2ccc(F)cc2)sc1C#CCCO
",3.18182,0.843253341101,2.508268913782887
"CC[NH+](C)[C@@H](C)C(=O)NCC1CCCCC1
",0.606,0.72186855581,3.968907625239893
"Clc1cccc(NC2CCCCC2)n1
",3.4796,0.7398781479850001,2.021261823966059
"CC[NH+]1CCN(C(=O)c2cccn2-c2nnc(N3CCCCC3)s2)CC1
",0.6797,0.869022798442,3.604771392297669
"Cc1ccc(C(=O)Nc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)c(Br)c2)s1
",2.79692,0.724582390572,2.5505141732395793
"CC(C)C(=O)N1CCC[C@H]1C(=O)N(C)Cc1nc2ccccc2o1
",2.4332,0.863760869005,2.7960826028083443
"CCNC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1
",3.6827,0.8992930841869999,1.9674789578361709
"COC(=O)c1nn(C)c(C)c1NC(=O)Cc1ccc(-n2cnnn2)cc1
",0.67202,0.680494857336,2.4636935569030705
"O=C(Cc1ccc(F)cc1F)NNc1ccccc1C(F)(F)F
",3.6694,0.645466961271,2.1369090037430643
"CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N(C[C@@H]2CCCO2)c2ccncc2)C1
",2.8783,0.763158467462,3.4406579778026134
"CCOC(=O)c1cc(Cl)c(N)c2c1OCCO2
",1.8701,0.651047023319,2.4901107716932565
"Cc1ccccc1OCc1nc2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2n1
",3.75432,0.271884750514,2.5802361870985244
"NC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@H](c1ccccc1)c1ccco1
",2.3222,0.7869418643070001,3.211903828771879
"COc1ccc(C)cc1N1C[C@H](C(=O)N2CCOCC2)CC1=O
",1.2153200000000002,0.8507386011560001,2.52450414566834
"CC(C)(C)NC(=O)CSc1ccccn1
",2.0884,0.802679218576,2.0490588223686452
"COc1c(C)cnc(CNC(=O)[C@H](CC(C)C)N2CCCCC2=O)c1C
",2.75044,0.806173222721,3.031736244023323
"C[C@H](C(=O)NCc1ccccc1Cl)[NH+]1CCCN(CC(F)F)CC1
",1.2004,0.8093659428219999,4.111589443705189
"CCS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
",1.0723,0.848853207872,1.9837213532256928
"O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cncc(Br)c1
",3.7762,0.375959019351,2.366456724390895
"COc1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)[O-])NC2=O)cc1
",-0.6261,0.778834964807,3.3308559393837163
"Cc1cc(C(=O)COC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(C)n1C
",3.88974,0.545555192315,3.1357736848541315
"CCc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)c2)no1
",3.0197,0.6843516785729999,2.6202148472178277
"O[C@@H](c1cc2ccccc2o1)[C@H]1CCOC2(CCC2)C1
",3.8155,0.875654654287,3.848079595657385
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C1CCC1
",1.5293,0.598753024988,3.0630250356916724
"C[C@@H]1CC[NH+](CC(=O)Nc2ccccc2Oc2ccccc2)C[C@@H]1O
",1.703,0.781843324922,3.939290070323052
"CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C)c2)CC1
",2.11122,0.843627374679,1.9428464341098337
"C/C(=C/C(=O)NCCNC(=O)c1ccc(O)cc1)c1ccccc1Cl
",2.9951,0.542755223219,2.0716406867260933
"CCn1nc(C)c2nc(N)n([C@H]3CCCC3(C)C)c21
",2.89452,0.8964276873360001,3.6251147363373666
"CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(c3ccccc3)CC2)C1
",3.6496,0.789319301753,2.4969165435231666
"CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1
",4.5927,0.6312157401190001,2.390729252150946
"COc1ccc(C(N)=O)cc1NC(=O)C(C)(C)c1cccc(C#N)c1
",2.58208,0.872246801364,2.2072607384390857
"NC(=O)c1ccc(NC(=O)c2cc(F)ccc2O)cc1Cl
",2.5359,0.811800415061,1.8530913937115208
"CCN(C1CCCC1)[C@@H](C[NH3+])c1ccccc1C1CC1
",3.1115,0.837136748803,3.3784795950557367
"CC(C)c1nc([C@@H](C)NC(=O)CCNC(=O)c2cccs2)cs1
",3.3253,0.789198085009,2.8196014977393453
"COc1cc(C[NH+]2CCCC[C@H]2c2n[nH]cc2-c2cc(C)no2)cc(OC)c1
",2.7004200000000003,0.6813158444140001,4.465481418718948
"CCc1cnc(CN2c3ccccc3OC[C@H]2C)o1
",3.0245,0.838662972649,3.0243799864718484
"COc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(C(C)=O)cc2)cc1
",2.2563,0.785130024128,3.700838129054712
"O=C(/C=C/c1ccccc1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",3.8841,0.784939252219,1.8606782791031409
"CCOC(=O)C1CCN(C(=O)N[C@@H](CC)c2ccncc2)CC1
",2.5174,0.845382483245,2.6110681693369795
"O=S(=O)(NCC[NH+]1CCC(c2cccs2)CC1)c1ccccc1Br
",2.2514,0.740637032577,3.5214147437893493
"COC(=O)[C@]1(F)CCN(C(=O)c2ccc(OCCC(C)C)cc2)C1
",2.8387,0.7439222292669999,2.8412023084758107
"COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1nc(C2CC2)n[nH]1
",2.67682,0.644787621459,2.706043573174055
"COc1ccc(-c2nc(COC(=O)c3ccc(F)nc3)no2)cc1
",2.6363,0.523260751392,2.1971264494749683
"C[NH2+]CC[C@H](C)N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",-0.9003,0.686676851595,6.213391395536583
"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)C[NH+]1CCc3ccccc3C1)C2
",2.2199,0.8610778709289999,5.520039385171253
"OC1=Nc2c(ncn2-c2cccnc2)[C@@H](c2cc(Cl)ccc2F)C1
",4.1834,0.729593687714,3.4524923966485077
"Cn1ccc2c3ccsc3ccc21
",3.393,0.498078930422,2.2216996690371658
"O=C(Nc1ccc2[nH]ccc2c1)C(=O)N1CCC[C@@H]1c1ccc(F)cc1
",3.6092,0.675317155738,2.703232252690711
"CCc1cc(C(=O)NC2(C(=O)OC)CCSCC2)sc1C
",2.78752,0.858908234005,2.8173428246762016
"COc1ccc2nc(NC(=O)CC[C@@H](C)O)sc2c1
",2.4044,0.8821364696259999,2.4825334367951104
"CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@@H](O)C3)cc2)CC1=O
",-0.6439,0.7987681697939999,2.677492099738142
"NC(=O)c1ccc2c(c1)Cc1ccccc1-2
",2.3567,0.657069394438,1.8092866024386325
"O=C1NCC[NH+](CCc2ccccc2)[C@H]1CC(=O)N1CCC(c2ccncc2)CC1
",0.8037,0.756746580337,3.9615782875248566
"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]C[C@@H]1CCS(=O)(=O)C1
",-1.121,0.703148713439,5.664962744301222
"C[C@@H]1CCC[C@@H](C(=O)N[C@@H](CO)c2ccccc2F)C1
",2.8016,0.884466540685,3.06143210206532
"CC(=O)Nc1cccc(OCC#CCNC(=O)Cn2cccn2)c1
",1.0401,0.787553465543,2.4547953457960383
"O=S(=O)(Cc1ccccc1Cl)/N=C(\[O-])c1cc(F)ccc1F
",2.2551,0.632108731015,2.8024387418021424
"CC(C)CC[C@H](C)NC(=O)CN1C[C@@H](C)C[C@H]([NH3+])C1
",0.8796,0.76410488107,3.892410741471832
"C[NH+](C)Cc1ccc(C(N)=O)cc1NC(=O)CCC1CCCCC1
",1.729,0.7165150412610001,2.918641529592774
"Cc1ccccc1CC(=O)NNC(=O)C1C[C@H](C)O[C@H](C)C1
",1.88852,0.8432605068260001,3.1923640513583877
"COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C
",4.900519999999998,0.670584644965,2.9371199155175063
"Cc1cccc(NC(=O)c2cn(C)c3c(F)cccc3c2=O)c1C
",3.54674,0.765027543065,2.129344692101906
"CC[NH2+][C@H]1CC[C@@H](N2CC[NH+]3CCC[C@@H]3C2)C1
",-1.1463,0.6729585084649999,6.25431520322889
"O=C(Nc1ccccc1NC(=O)c1cccs1)c1ccc(I)c(F)c1
",4.9964,0.510202536268,2.0724456023738256
"CCc1ccc([C@H](CO)NC(=O)[C@H]2CSCCS2)cc1
",2.2472,0.877557895926,3.3529371278372864
"COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1
",3.37172,0.7646491230689999,2.8268073086799004
"COc1ccc(CNC(=O)c2cn3nc(C)sc3n2)c(OC)c1
",2.04642,0.777123154523,2.422073500784484
"N#Cc1ccc(N2CCC[C@@H]2c2cccnc2)c([N+](=O)[O-])c1
",3.20298,0.631243132174,2.7855626918423795
"COc1ccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3ccccc3)n2)cc1
",3.2045,0.6840158206970001,3.3065858704476376
"Cc1nc(N2CCN([C@H](C)CO)CC2)nc(C)c1CC(C)C
",1.7947400000000002,0.905118763223,2.889251812721501
"Cc1nn(C(C)C)c(C)c1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1C
",2.14686,0.824785019096,3.7743185182757326
"Cc1cccc(C)c1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1ccccc1
",3.87544,0.8206864521539999,2.467566887008392
"CC[NH2+]C[C@@H](Cc1ncnn1C(C)C)c1ccc(C)cc1
",2.07702,0.8509316196960001,3.707441345849572
"CCN(C(=O)c1ccc(-n2ccnn2)cc1)[C@H]1CCCC[C@@H]1C
",3.3081,0.854774877959,3.1844510207674914
"NC(=O)CCOc1ccccc1NC(=O)c1[nH]nc(C2CC2)c1Cl
",2.447,0.712998128531,2.5054433665617744
"CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)s1
",2.7032,0.596042911559,3.575085493868293
"CC(=O)c1ccc(SCC(=O)Nc2ccc(CC(=O)N(C)C)cc2)c(F)c1
",3.3898,0.571798064336,2.0870286645407248
"C[C@H](OC(=O)Cc1ccc(NC(=O)C2CC2)cc1)[C@H]1CCOC1
",2.5458,0.8174898528669999,2.9557400901596385
"COc1cccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1
",3.0167,0.374513674931,2.546565598454148
"O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cc(=O)c2ccccc2o1
",3.8019,0.672972709409,2.1933625592683104
"Cc1ccc(C#N)c(N[C@H]2CCCC2(C)C)n1
",3.2523,0.832737266215,3.183367361434219
"Cc1nc(N[C@@H](C)c2cccnc2)c2c3c(sc2n1)CCC3
",4.05652,0.763470177635,2.8798492646445784
"COC(CNC(=O)c1c(F)cc(Br)cc1F)OC
",2.076,0.847491416031,2.4257683106073
"Cc1nc2cc(NC(=O)c3sc(C)nc3C)ccc2o1
",3.46186,0.766526528531,2.2305254107760533
"Clc1cc(Cl)c2c(c1Cl)NCCO2
",3.4511,0.6842898584639999,2.9022859038549798
"COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c(C(=O)[O-])c1OC
",1.162,0.465722388211,2.895058092742669
"Cc1nn(-c2ccc3ccccc3c2)c2c1[C@@H](c1ccccc1F)C(C#N)=C(N)O2
",4.6912,0.5095660138889999,2.9769833648382296
"CC(=O)NC1CCN(C(=O)N[C@H](c2ccccc2F)C2CCCC2)CC1
",3.3671,0.8472601237019999,2.7612408763913368
"Cc1cc2n(n1)CCC(=O)N2CC(=O)NCC[NH+]1CCCCCC1
",-0.49668,0.792887855953,3.792442168538512
"Cc1ccc(F)c(C[NH+]2CCCC[C@H]2CN2CCCC2=O)c1
",1.69392,0.906753605642,4.221324215370025
"O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)[NH+]1CCN([C@H]2CCS(=O)(=O)C2)CC1
",-0.0745,0.501940211818,4.255861071485406
"CCc1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)on1
",-0.0463,0.750446033966,3.029882404332753
"Cc1cnc(N(Cc2cccnc2)C[C@H]2CCCO2)c([N+](=O)[O-])c1
",2.87882,0.594213356779,3.0159030989896434
"Cc1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(N)c([N+](=O)[O-])c1
",2.60352,0.513527659177,3.088286236857196
"Cc1nc(CNc2cc(Cl)ccc2-n2cccn2)sc1C
",4.21114,0.7520981035269999,2.451352851201401
"O=S(=O)(Cc1ccccc1Cl)NCC[NH+]1CCN(c2ccccc2F)CC1
",1.3036,0.7286495493680001,3.26102805974012
"Cc1n[nH]c(C)c1NC(=O)CCc1ccc(-c2ccccc2F)o1
",3.99694,0.717741825184,2.2960685505963543
"O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCNC1=O
",-0.4363,0.735874077015,3.1880160983310635
"CCc1cccc(NC(=O)[C@@H](C)[NH+]2CCC(CC(N)=O)CC2)c1
",0.7463,0.735877722862,3.7778570265855
"CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(F)cc1
",3.63002,0.480406253025,2.2581127746381817
"COC(=O)CCCc1csc(NC(=O)c2cccn2C)n1
",2.2296,0.832717688941,2.317773998528649
"CC(C)C[NH+]1CCCn2nc(CNC(=O)C[C@H](C)c3ccccc3)cc2C1
",2.1377,0.7884791232420001,4.15578695988143
"C[C@H](C(=O)NC1CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
",0.8909,0.873540105872,2.823128558178908
"Cc1ccc(-c2cc(=O)c3cc(NC(=O)c4ccco4)ccc3o2)cc1
",4.61372,0.562186763853,2.0778374894636613
"CC[C@H](C(=O)NCc1cc(-c2ccccc2)on1)c1ccccc1
",4.1516,0.713389465173,2.4387644463379488
"Cc1ccc(C[C@@H](C)[NH2+][C@@H]2CC[C@H]([NH3+])C2)s1
",0.71392,0.7921702624760001,5.339640771033205
"COc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C#N
",3.30908,0.923473417463,2.6820406988865098
"C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",1.9498,0.924629992263,2.920038028242203
"CCN1CCN(C(=O)[C@@]23CC[C@@](C)(/C(=N/O)C2)C3(C)C)CC1
",2.1971,0.630195317259,4.299442216410437
"CC(C)CS(=O)(=O)CCC(=O)NCc1nnc2n1CCC2
",0.3014,0.7992186974500001,2.6100611270634695
"O=C(OC[C@@H]1CC1(Cl)Cl)[C@H]1COc2ccccc2C1
",2.9747,0.629585245791,3.2688078361261983
"CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(Cl)n1
",3.7587,0.776515952793,2.6962694700651793
"Cc1[nH+]ccn1CCNC(=O)C1CCN(C(=O)NC2CC2)CC1
",0.31082,0.83761235003,3.13894213983774
"COc1ccc(NC(=O)N[C@@H]2CCCc3c2cnn3C)cc1F
",2.7669,0.908992822097,2.7165524296920083
"O=C(C[C@H]1Sc2ccccc2NC1=O)OCc1cc(=O)n2ccsc2n1
",2.3023,0.692302398248,3.0929479449984054
"CCCC[C@@H](CC)[C@H]([NH3+])c1ccc2c(c1)C[C@H](C)O2
",3.5094,0.8175546835140001,3.886548844434352
"CC(=O)N1CC(C(=O)Nc2ccccc2C[NH+]2CCCC2)C1
",0.2821,0.8592314300220001,3.411558592918766
"CCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1
",3.7922,0.8218928069589999,2.143763792997964
"Cc1c(NC(=O)C[NH+]2CCC(OCC(C)C)CC2)cccc1[N+](=O)[O-]
",1.56162,0.582452580467,3.4913014034007226
"O=Cc1ccccc1OCc1cccc(Cl)c1
",3.7315,0.746698841403,1.6967752160634753
"CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)cc1
",3.9908,0.576633506707,2.9947587022399915
"COc1cccc(-c2c(C)nn3c2NC(=O)[C@@H]3CC(=O)Nc2ccc(C)c(Cl)c2)c1
",4.3509400000000005,0.610418145113,3.0487749058553515
"CCOCc1cccc(NC(=O)C(=O)N(C)CCC#N)c1
",1.53368,0.812674984802,2.3050828777265995
"Cc1noc(C)c1S(=O)(=O)Nc1cnn(CCc2ccccc2)c1
",2.5314400000000004,0.7393602065610001,2.2670425324968058
"CCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c1
",3.8308,0.860780832359,2.9998350324358256
"Cc1cccc(OC[C@H](O)C[NH2+][C@@H](C)c2ccc(F)cn2)c1
",1.59342,0.823841430451,3.774515814093883
"CCC(CC)C(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1
",3.8905,0.76114234671,2.169432005407412
"CC(=O)c1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
",5.0579,0.561190241543,1.845810577222636
"Cc1[nH]c2ccccc2c1-c1csc(NC(=O)COC2=NO[C@@H](C)C2)n1
",3.67722,0.7132678158419999,3.2630876373060964
"CS[C@@H]1CC[C@H](NC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)C1
",3.0958,0.757824697494,3.525550179983859
"O[C@@H](CN1CCOCC1)C[NH+]1CCCCCCC1
",-0.4715,0.7425822963300001,4.073936203732754
"C#CCOc1ccccc1/C=C(\C#N)c1nc2ccccc2s1
",4.37248,0.507690256971,2.488578119701732
"Cn1cccc1[C@@H](O)CNC(=O)Cc1ccc(Cl)cc1
",2.0708,0.8901711910160001,2.640437822354752
"CCN(CC)C(=O)C1CC[NH+]([C@H](C)C(=O)Nc2cc(C)no2)CC1
",0.47332,0.8071990288779999,4.144607902881403
"C[C@H](CCO)CNC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
",2.4252,0.729399340114,3.4182603987686164
"CC(=O)Nc1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1F
",3.1347,0.765602237989,2.510155016750474
"COc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
",3.8501,0.886761267297,3.2163100324888507
"CC1(C)CO[C@@H](c2ccccc2)CN1Cc1ncn(-c2ccccc2)n1
",3.6194,0.7036981769990001,3.0795062445935453
"CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C
",2.24822,0.886083313451,2.036453653759061
"CCCCNC(=O)[C@H]1CCCN([C@@H]2NC3=NC=NC(=O)[C@@H]3S2)C1
",0.5703,0.730243388714,4.287468292434928
"CCCC[C@@H](C)NC(=O)CC[C@H](C)O
",1.8423,0.664458203875,2.7716775828715448
"CN(C(=O)Nc1ccc(Cl)cc1)C1CCC([NH3+])CC1
",2.3568,0.860190830753,2.7442129493300325
"Oc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c(O)c1O
",4.1072,0.560852355337,3.46992639736702
"C[C@H](c1ccccc1)N(C)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C
",3.9001,0.509719761073,2.8077019326946497
"CCOc1cccc(CNC=C(C#N)C#N)c1
",2.10596,0.785105121124,2.566632927994404
"O=C(CCc1ccccc1)NN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",1.8256,0.86853355795,2.8582209186667282
"COc1cc(C(N)=O)ccc1Oc1ncnc(OC)c1N
",0.9672,0.852555342109,2.2690781031907896
"CCn1nc(C(=O)NC)c2c1CC[C@@H]([NH2+]CC1([NH+]3CCCCC3)CCCCC1)C2
",0.455,0.659279263213,4.8622322781548695
"CCCC1=NN2C(=N)/C(=C/c3ccc(O)cc3)C(=O)N=C2S1
",2.81147,0.834102286929,2.7550700073108274
"Cc1cc(N(C)C[C@@H]2CCC[NH+]2C)[nH+]cc1N
",-0.49538,0.772787183101,5.9174816088337385
"CC(C)[C@H](C(=O)NCc1cc[nH+]c(N(C)C)c1)c1ccccc1
",2.6227,0.888300325633,3.5693166419701154
"COc1ccc(-c2nnc3n2C(=O)C[C@@H](c2ccccc2)S3)cc1
",3.831,0.7041791042550001,2.786484885898389
"C/C(=N/N=C(\C)c1ccco1)c1ccco1
",3.1058,0.576872254964,2.717549144244652
"C[C@H](NC(=O)c1ccc(N)cc1)C(=O)[O-]
",-0.863,0.660083623917,2.76463657433866
"CN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccccc32)S/C1=N\c1cccc(C(=O)[O-])c1
",-0.2494,0.625357358586,3.2765829522607164
"O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(F)cc1
",4.0424,0.860741371539,1.747095393228662
"CC1(C)CN(C(=O)c2ccc(SC(F)F)cc2)CC[S@]1=O
",2.9844,0.790226929358,3.4246932500559826
"Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C(=O)N(C)C[C@H](C)c1ccccc1
",3.33382,0.723197454396,2.697099248526269
"COCC/N=C(\N)SCc1cc(=O)n2ccsc2n1
",0.9503,0.512117080085,2.963148943524517
"CO[C@@H](Cn1cc(-c2nc(C)n3ccccc23)nn1)c1cccs1
",3.35042,0.548976671796,3.4002552155687185
"CC1=C(C(=O)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2C)SCCO1
",4.511819999999998,0.719070040564,2.3800612934455248
"O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
",3.2249,0.5798661291130001,2.8823424504752517
"C#CC[C@@H](C)OC(=O)Cc1cccc(C)c1
",2.4925200000000003,0.570081697591,2.7462886092047536
"Cc1ccc(Br)cc1NC(=O)C[C@@H]1C[NH2+]CCO1
",1.04832,0.888055383595,3.669731166594532
"CC[NH+]1CCN(CC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2C)CC1
",0.82632,0.7029954638860001,3.0123996881117474
"COc1ccc(CNC(=O)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1
",1.72704,0.8160891067560001,2.758700417372765
"COC[C@@H](C)N(C)[C@]1(C[NH3+])CCCc2ccc(OC)cc21
",1.4354,0.8719502597859999,3.902858195932604
"Cc1cc(C(=O)N2CCO[C@H](CC(=O)[O-])C2)n(C)n1
",-1.2904799999999998,0.7170094275159999,3.3492327836746467
"CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCC[NH2+]1
",0.1536,0.689571261676,4.091574623190768
"COc1cc2c(cc1C[NH+]1[C@H]3CC[C@@H]1CC(O)(Cn1nc(C4CC4)ccc1=O)C3)CCC2
",1.759,0.729588665668,5.562455994065007
"CS(=O)(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
",1.5569,0.663599771819,3.063430044662663
"C[C@@H](NC(=O)C1CCCC1)c1nnc2n1CCC2
",1.5917,0.8912033422700001,2.7164324022367157
"CNC(=O)c1ccccc1NC(=O)c1ccccc1Br
",3.0610000000000004,0.896367069605,1.6432679931936338
"Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccc(C)cc2)cc1
",4.67244,0.819166340272,2.163334120413808
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)CCn1cnc2ccccc2c1=O
",2.0247,0.644579370527,2.947861085755555
"Cc1noc(C)c1C(=O)OCCNc1ccc(C(F)(F)F)cn1
",2.97414,0.664555819604,2.404174937808998
"CS[C@H](C)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)c1
",3.4161,0.758360107885,2.8285495621095524
"CNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2OC)c1=O
",3.7557,0.621124716207,2.2713106864353723
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCc1cccs1
",3.6849,0.6785670675669999,2.187115236970355
"Cc1c(C(=O)Oc2ccc(C#N)cc2)cccc1[N+](=O)[O-]
",2.9941,0.369303256127,1.9960391111483489
"C[C@H]1CN(C(=S)Nc2ccc3c(c2)OCCO3)C[C@H](c2ccccc2)O1
",3.6166,0.794017719192,3.034570659966189
"C[C@H]1C[NH+]2CCC[C@H]2CN1C(=O)[C@H]1CC[C@H]([NH3+])C[C@H]1C
",-0.6889,0.6855245968970001,6.0534976969496395
"O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCCC2)cc1
",2.48,0.797370691462,2.588259801988149
"COc1ccc2c(ccc[n+]2Cc2ccc(C(C)C)cc2)c1
",4.3076,0.626154148434,2.229444236307636
"O=C(Nc1cccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)c1)c1ccccc1
",4.1075,0.581605991216,2.3061301740097875
"C[NH+](CCC1CCCCC1)Cc1nnc(-c2ccc(C#N)cc2)o1
",2.59338,0.883953292346,3.6185081826016847
"Cc1cc(C(=O)N2CC[C@H](Oc3cccnc3)C2)c(C)n1CC1CC1
",3.20344,0.827699750711,2.8253902767601407
"CCN1C[C@H](C(=O)N2CCN(c3ncnc(C)c3C)CC2)CCC1=O
",1.00054,0.8289378402750001,2.918961999403693
"Cc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)s1
",0.6731199999999999,0.828147698601,2.130681031715092
"Cc1ccccc1[C@@H]1CN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)CCO1
",2.48512,0.823491776258,3.201991494295842
"COc1ccc(CN(C)C(=O)c2sc3cc(F)ccc3c2Cl)c(OC)c1
",4.9832,0.587298262047,2.216625643309815
"Cc1cc(C(=O)N(C)Cc2cccc(Cl)c2)ccc1[N+](=O)[O-]
",3.82882,0.615671317014,1.919084126417525
"O=C([O-])COc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1
",2.4339,0.622732377226,2.7390800055888693
"C[C@@H]1CN(Cc2cnc3ncccn23)[C@H](C)CO1
",1.3385,0.810515749488,3.6160981100416247
"CC(=O)Nc1ccc(CC(=O)NNc2cccc(C)c2)cc1
",2.63922,0.740521104004,1.8305154167401076
"N[C@H](c1cccc(Oc2ccc(Cl)cc2)c1)C(F)(F)F
",4.6944,0.852450126374,2.4214918733038022
"Cc1ccc(NC(=O)NC2CC[NH+](C)CC2)s1
",0.8551200000000001,0.731150814021,3.8395185049174794
"COC[C@](C)(O)CNC(=O)C(=O)Nc1cccc(C)c1C
",0.75554,0.7112750863959999,2.7233335045383398
"Cc1cc(C)c(NC(=O)[C@@H]2C3CCCCC=C[C@@H]32)c(C)c1
",4.54276,0.75820761307,3.3708570634442907
"O=C(NCCCn1nnc2ccccc21)c1ccc([C@@H]2CCCO2)s1
",3.1644,0.679264207633,2.9144601283018226
"Nc1nc(Cl)cc(Sc2nnnn2C2CCCCC2)n1
",2.3551,0.8698689506470001,2.7116810473808264
"CC[C@@H]1CCCN(C(=O)N[C@@H](C)c2ncc(C)s2)C1
",3.34412,0.906156387575,3.206905078506459
"O=C(N[C@H]1c2ccccc2C[C@H]1O)c1cnc2sccn2c1=O
",1.1441,0.7487404111660001,3.2278020697185417
"C[C@H]1Cc2ccccc2N1C(=O)CCNC(=O)c1ccccc1Cl
",3.4377,0.905616466718,2.3868736577148053
"Cc1cc(C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)c(C)s1
",2.46664,0.7678446745020001,2.3986843889393725
"CC[C@@H]1CCCCN1c1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
",4.8531,0.331472774119,3.112968735240141
"CCC(CC)C(=O)Nc1ccccc1[C@H](C)CC
",4.5748,0.748684202449,2.3910481672409443
"C[C@@H]1CN(C(=O)NCCSCC(C)(C)O)C[C@@H](C)O1
",1.3093,0.757982431698,3.4200186446295695
"CCNC(=O)C1CCN(C(=O)N[C@@H](Cc2ccc(F)cc2)C(C)C)CC1
",2.9505,0.808667591873,2.5877556373060955
"CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1
",2.3011,0.7916535992470001,2.7236035693636613
"Cc1csc([C@@H]2CCCCN2[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)n1
",4.25052,0.639895132693,3.4128916751292038
"C[NH+](CC(=O)NOCc1ccccc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",0.1049,0.698836514703,4.216276603693258
"Cc1ccc(-c2nc3cc(Cl)cnc3o2)cc1C
",4.16004,0.632347125046,2.2439403128697433
"CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1Cl
",1.3073,0.743394134515,2.8573848467056457
"C[C@H]1CN(C(C)(C)CNC(=O)CS(=O)(=O)C2CCCC2)C[C@H](C)O1
",1.3478,0.78217607015,3.5554151330101416
"COc1ccccc1C(=O)N(CCc1ccccc1)Cc1ccccc1
",4.5803,0.599491460686,1.6746722020142677
"C[C@@H](Cc1cccs1)N(C)CCC1([NH3+])CCC1
",2.1656,0.8301230931910001,3.7839604874571315
"COc1ccc(/C=N/n2c([S-])nnc2-c2ccc(Cl)cc2Cl)c(OC)c1OC
",4.0657,0.411382172952,2.961544231053196
"COc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC(C)(C)OC3
",2.3516,0.7230437653790001,2.573365869881748
"CCC[NH+](C)C[C@@H]1CCN(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1
",1.3573,0.695638533429,3.6474667167572714
"O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1ccc2ccccc2c1
",4.6274,0.5318983771570001,2.1786307533638
"CCS(=O)(=O)c1cccc(C(=O)/N=c2/sc3cc(Cl)cc(C)c3n2C)c1
",3.73632,0.64347935842,2.546020388705264
"C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC[C@H](C)CC2)cc1
",2.1895,0.651622314196,2.5575516697333645
"O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1cccc(F)c1
",4.1108,0.569433643858,2.812414789394401
"O=C(COCc1ccccc1)NNC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1
",2.8077,0.775150144869,2.7861672042500203
"COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1OC
",3.7396,0.368410768564,2.4310215947778038
"CC(C)[NH+]1C[C@H](C)[C@@H](NC2CC[NH+](CC(N)=O)CC2)C1
",-2.5798,0.472673267633,6.065138720446939
"Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(Br)c1
",4.66482,0.708638715765,2.058195884659284
"C[C@H]1C[C@H](C)CCN1C(=O)CSCc1ccccn1
",2.9618,0.840617955064,3.0346578603158445
"O=C(NCc1ccnc(-n2ccnc2)c1)N1C[C@@H]2CC=CC[C@H]2C1
",2.3749,0.8827858887440001,3.4670117460612295
"CSc1cc(N)nc(SC)n1
",1.5026,0.435973997109,2.8361295670664615
"Cc1nn(C)c(C)c1[C@@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1
",1.64664,0.758323361338,4.164791956319228
"COCCn1c(SCC#N)nc2scc(-c3ccc(F)cc3)c2c1=O
",3.52618,0.475713813933,2.4633595785385065
"CCC[NH2+][C@H](c1cnn(CC)c1)C(C)(C)OC
",1.3425,0.7900274470909999,4.331056609281655
"CCCCCC[C@H](O)C1(C[NH3+])CCC(C)(C)CC1
",3.1462,0.666224503372,3.7510456554670046
"CC(C)Cn1c([C@@H]2CCO[C@@H]2C)nc2cc(C[NH3+])ccc21
",2.3266,0.939694054368,3.95647226777543
"O=S(=O)(C[C@H](Br)C(F)(F)F)c1cccc(F)c1
",2.9252,0.62326384323,2.961509862550125
"Cc1nc([S-])sc1CC(=O)N[C@H](Cc1ccccc1)C1CC1
",3.03732,0.8181865004119999,3.353191688652021
"C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1
",5.0309,0.590054140467,3.001515227055913
"O=C(NCCCNC(=O)c1nc2ccccc2s1)c1ccccn1
",2.2412,0.6757949418699999,2.0903398369570514
"Cc1cc([C@@H]2CCCN2C(=O)c2cccc(C(F)(F)F)c2)on1
",3.97912,0.8100661381209999,2.7163567862008846
"CCOC[C@H]1CCCN(C(=O)N[C@@H](C)CCSC)C1
",2.5861,0.780722143317,3.1221901293047183
"O=C1CCc2ccccc2N1Cc1noc([C@@H]2CCCO2)n1
",2.4005,0.870456374059,2.9275277298812643
"C[C@H]1CCOCCN1C(=O)NCCSC(C)(C)C
",2.3385,0.8041491632109999,3.048483332076108
"Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(C)c1
",4.75836,0.582389066185,2.766369565219432
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C)[C@@H]1CCCC[C@@H]1C
",2.29304,0.920567882403,3.4253107661229314
"O=C(NCc1cc(=O)[nH]c2ccccc12)c1cc(F)ccc1[N+](=O)[O-]
",2.5054,0.560949311056,2.1286670603524662
"Cc1ccc(-c2nnc(SCc3ccccc3Br)n2N)cc1
",4.02212,0.5330306068840001,2.06474973081313
"CCOC(=O)C1(NC(=O)c2ccc(-c3ccccc3)[nH]c2=O)CCCCC1
",3.0377,0.785318738582,2.3584350527471134
"COC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1cccc(F)c1
",3.2643,0.810286734902,2.687582804931134
"C[C@H]1CCC[C@@H]1NC(=O)NCCNC(=O)c1ccc(F)cc1F
",2.1824,0.728617057099,2.7832908372010583
"COC(=O)[C@]1(N)CCC[C@@H]1CCOc1cccc(CO)c1
",1.6184,0.7856161600560001,3.272674093068781
"COc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(C)cc3)cs2)c1
",5.2343199999999985,0.461703000171,2.184641295147598
"CCOC(=O)c1ccc(CNC(=O)c2ncoc2CC)o1
",1.9367,0.822169792075,2.5259262801453377
"Cc1cccc([C@@H]2Nc3c(ccc([N+](=O)[O-])c3C)[C@@H]3C=CC[C@H]32)c1
",5.03814,0.459360326219,3.5028011630233062
"Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCC[C@H]3CO)s2)c1
",1.02042,0.741806040044,4.2019284543376445
"C[NH2+][C@@H]([C@H]1CCC[C@H](C)C1)[C@@H]1C[NH+]2CCN1CC2
",-1.0428,0.693423861019,6.610822553915166
"O=c1[nH]c(CCl)nc2ccc(O)cc12
",1.3675,0.706528309226,2.419924372674385
"Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccccc3O)[C@H]2c2cccs2)cc1
",4.4950199999999985,0.614690515825,2.9850538973514267
"COC(=O)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
",2.9579,0.367319249475,2.161073654145712
"CCS(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(Cl)cc3s2)c1
",4.5691,0.5101868965690001,2.8716471489064186
"C[C@@H]1CCCN(C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)C1
",0.1225,0.727309839117,4.095754183215248
"O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCC1CC1
",1.5713,0.856172121591,2.0409555156711576
"CC[NH+](C)CCNc1nc(Br)cs1
",0.8521,0.839273563873,4.736592820928184
"NC(=O)Nc1ccc(-c2nc(-c3cc4ccccc4o3)no2)cc1
",3.6404,0.583267483934,2.1528730237702387
"COCc1nc2cc(-c3ccc(Cl)cc3Cl)sc2c(=O)[nH]1
",4.1048,0.750798934759,2.526684298398271
"Cc1ccccc1-c1ccc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)nn1
",2.70872,0.493724558866,2.346436184083281
"[NH3+][C@H]1C=C[C@H](C(=O)Nc2ccccc2I)C1
",1.4163,0.632198513053,3.9930640588063255
"Cc1noc(C)c1[C@H](C)NC(=O)N[C@H](CS(C)(=O)=O)c1ccccc1
",2.4375400000000003,0.8184200569840001,3.2427870006301127
"Cc1cccc(C(=O)NCC(=O)NC[C@@H](C)N2CC[NH+](C)CC2)c1
",-0.94018,0.660569034541,3.5556681366774594
"O=C(CCCCCNC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2C1)N1CCc2ccccc2C1
",0.4803,0.6485991034699999,3.6481227047393663
"COc1cc(-c2nn(C[NH+](C)[C@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC
",3.4481900000000003,0.5538281031,3.962485930417035
"Fc1cccc(OC(F)F)c1CN[C@H]1CCOc2c(F)cccc21
",4.1796,0.795480732828,2.979531802511188
"CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3sc(C)nc3C)[C@H]2c2cccc(Cl)c2)nc1C
",3.96606,0.487949486479,3.4592759538988496
"CCC([NH3+])(CC)C(=O)N[C@@H]1CCC(=O)N(C)C1=O
",-0.9493,0.666375144777,3.803922752230422
"CCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1
",4.5532,0.70059146857,3.2428606222190925
"COc1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1
",2.3919,0.946140411039,2.0410359281244776
"CC(C)OCCC(=O)N[C@H]1CCCC[C@@H]1C
",2.4964,0.7825085082340001,2.8189310518133186
"Cc1cc(C)c(NC(=O)C[NH+](CC(F)(F)F)C(C)C)c(C)c1
",2.40596,0.859183459976,3.7768256183895157
"Cc1ccc2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n2c1
",2.70152,0.912200886735,3.6923154729495917
"O=C([C@H]1Cc2ccccc2O1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
",0.3214,0.7862040676459999,3.1152582202239314
"CCn1c(CCNS(=O)(=O)C2=Cc3ccccc3CC2)nc2ccccc21
",3.5054,0.694582564711,2.4800017014829923
"CCN(Cc1ccccn1)C(=O)[C@@H]1CCCC[NH+]1C
",0.4973,0.8750705768289999,4.153650168008154
"CCn1cc([C@H]2C[C@H](C(=O)NCc3ccco3)N(C)S(=O)(=O)N2)c(C)n1
",0.7004199999999999,0.8061674605529999,3.7739493036908858
"O=C(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccc2ccccc2n1
",4.6538,0.406902126195,2.3535203155761018
"O[C@@H]1C[C@@H](c2nc(-c3ccc(F)cc3)no2)N(Cc2cccs2)C1
",3.2451,0.77381137615,3.12230135448098
"COc1cc(NC(=O)c2scc3c2OCCO3)c(OC)cc1Cl
",3.4422,0.8904961761839999,2.4391553942756072
"CCCCN(CC)C(=O)CN1CCOC[C@@H]1C#N
",0.8593799999999999,0.715234923167,3.1750818815266566
"COc1cc2c(cc1OC)[C@@H]1c3ccccc3N[C@H](c3cccnc3)[NH+]1CC2
",2.7535,0.736184174489,4.181685731529523
"CCN(C[C@@H]1CCCO1)C(=O)c1nc[nH]n1
",0.4458,0.822362525594,3.5364311449298977
"C[C@@H](Sc1ccccc1F)C(=O)[C@H](C#N)c1nc2ccccc2[nH]1
",4.059080000000002,0.685715112967,3.2597760345068365
"O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C[C@H]2CCCO2)C1=O)c1ccc(Cl)cc1
",3.7964,0.707824986619,3.3246111720077782
"Cc1ccc(CC(=O)N2CCC(c3nnc4n3CC[NH+](C)CC4)CC2)cc1C
",0.91444,0.871655954824,3.7274846540435593
"COc1ccc2c(c1)O[C@H](C)C[NH+](CCNC(=O)c1cc(Cl)ccc1F)C2
",2.0835,0.8209232194249999,3.9168553914498614
"O=C([C@@H]1COc2ccccc2C1)N1CCCC[C@@H]1Cn1cccn1
",2.5155,0.869836075152,3.1221001534285104
"COCCN1CCC[C@@](O)(C[NH2+]Cc2ccncc2)C1=O
",-0.8551,0.718645832166,3.8400389990438364
"CC[C@@H]1CCCCN1C(=O)COc1cc([N+](=O)[O-])ccc1C
",3.07312,0.611369753557,2.5396352553444514
"CCOc1ccc2c(c1)CN(C(=O)C(=O)Nc1cnc3c(c1)c(C)nn3C)CC2
",2.19882,0.691332961425,2.511995127900212
"COc1ccc(S(=O)(=O)/N=c2\[nH]cc(C)s2)cc1Br
",2.44532,0.910346780281,3.0680717245896063
"Cc1ccc(CN2CN=C(Nc3nc(C)c4cc(C)cc(C)c4n3)NC2)cc1
",3.651780000000001,0.71312461206,2.7064017754318943
"Cc1nnnn1-c1cc(NC(=O)N2[C@@H](C)C[C@@H]3CCCC[C@@H]32)ccc1F
",3.29472,0.8782561681059999,3.5215466500133976
"CCOc1ccc(O)c([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2OC)c1
",4.5792,0.580904843182,2.795017089207072
"CC1CC[NH+]([C@H](CNC(=O)N[C@H](CO)C(C)C)c2ccccc2)CC1
",1.3586,0.607627056687,4.189469017436834
"CCCCCC[NH2+][C@@H](C)[C@H]1CCC[NH+](C)C1
",0.4433,0.602766474062,5.634077694110125
"CCC[C@H]1C[C@H]1NC(=O)N[C@@H](CC)C(=O)N1CCOCC1
",1.1116,0.781437734378,3.395815342453416
"CCN(CC)C(=O)C[NH+](C)Cc1ccc(N2CCOCC2)cc1
",0.4063,0.807540487228,3.4924823705204115
"COC(=O)[C@H](C)Sc1ncnc2c1cnn2-c1ccc(F)cc1
",2.6082,0.414265044631,2.745665565786684
"CC1([C@H]([NH3+])c2ccc3[nH]c(=O)oc3c2)CCCC1
",1.9844,0.8557274398989999,3.77305605347236
"O=C(NCCO)NCc1ccccc1F
",0.6172,0.697392106611,1.7615616902324884
"Cc1cnc2n(c1=O)C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)CS2
",2.09642,0.5772856157999999,3.937205201095184
"CCC(=O)N1CCCN(C(=O)N[C@@H]2CCCC[C@H]2C)CC1
",2.219,0.8512868670199999,2.817466531139185
"CSC[C@@H](C)[NH+](C)Cc1ccc2c(c1)CCN2C
",1.4451,0.870296649601,4.290551932526832
"CC(C)n1cc(C#N)c(NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)n1
",2.16378,0.839137574279,3.3095149468432945
"C[C@@H](NC(=O)c1ccnc(N(C)C)c1)c1ccccn1
",2.0336,0.9276722587,2.58777545971739
"CN1CCC(=O)Nc2cc(C(=O)O[C@H](C(C)(C)C)C(F)(F)F)ccc21
",3.5988,0.8003915547820001,3.2043920693337635
"Cc1ccc2nc(C)cc(C(=O)N(C)CC3CC3)c2c1
",3.33364,0.839537545562,2.079452858328501
"Cn1cc(C(=O)C[C@@H]2CCCN2S(=O)(=O)Cc2ccccc2Cl)cn1
",2.6407,0.718439520616,2.965138922480616
"Cc1nc(C(C)(C)[NH2+]CCC(=O)N2CCOCC2)sc1C
",0.80734,0.889239283063,3.4031831429785884
"Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NN1C(=O)NC2(CCCCC2)C1=O
",3.67142,0.7236056044210001,2.948788901852714
"Cc1csc(Sc2ccc(NC(=O)NCCc3ccccn3)cc2)n1
",4.36192,0.6478854181620001,2.2382596661028824
"COc1ccc([C@@H](O)[C@@H](C)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1
",3.6536,0.663939695217,3.162319415086161
"C[C@H]([NH3+])c1c(F)cccc1N(C)CCc1cccs1
",2.869,0.889322566923,3.3445427256194917
"O=S(=O)(Cc1ccccc1Cl)Nn1cnnc1
",1.005,0.913610219193,2.7399579279944017
"Cc1ncc([C@@H](C)[NH2+]C[C@@H]2CN3CCCC[C@@H]3CO2)s1
",1.32922,0.921392695003,4.58591981521424
"O=C(COc1ncccn1)N1CCCC1
",0.4778,0.737755510028,2.084075776146575
"C[C@@H]([NH2+]C[C@@H]([O-])C[NH+]1CCCC1)c1nc2ccc(Cl)cc2n1C
",-0.7413,0.7618063308220001,5.344075948147804
"CCCC[S@](=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
",2.7317,0.773979386482,2.9337755438556403
"CC(C)N1C(=O)N=C2N=C(N3CCCCC3)S[C@H]2C1=O
",1.7128,0.744053343018,3.7340614487283794
"CNC(=O)Nc1cccc(NC(=O)CNC(=O)CC2CCCCC2)c1
",2.463,0.636138289551,2.0145101744214973
"CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(N)=O)n1
",1.09588,0.646981602733,2.8937248651226093
"O=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1ccccc1F
",4.3312,0.371453156826,2.358846118102422
"CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3)cc1OCC
",4.1661,0.7298320364659999,2.256364258694429
"O=C(CSc1nccn1Cc1ccccn1)NCc1ccco1
",2.3279,0.674830430988,2.2847252933358253
"Cc1cccc(Nc2ccccc2C(=O)N(C)CC(=O)N(C)C)c1C
",3.20724,0.8962314080399999,2.078831552918725
"C[C@H](C(N)=O)N1CC[NH+](Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)CC1
",0.4654,0.8062391504299999,3.9791871866035335
"CC1(C)CN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)CCO1
",3.1899,0.921185695771,1.9172282675959276
"O=C(Cc1csc(Nc2ccc(F)cc2)n1)NCc1ccccn1
",3.2797,0.709200930529,2.0606161006933146
"CCOC[C@@H]1CCN(C(=O)CCc2ccccc2F)C1
",2.6433,0.798145894297,2.4795629958654515
"C[C@@H]1CCN(C(=O)CC[C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H]1O
",2.3954,0.8566312105930001,3.3691101884322836
"CN(CC(F)(F)F)C(=O)CNc1c(F)cc(F)cc1F
",2.5365,0.865254374725,2.511345381190253
"O=S(=O)(c1ccccc1Br)N1CCCC1
",2.2336,0.8394342375689999,1.7693682836390816
"C[C@H]1CC[C@@H](C[NH3+])[C@H](N2CCN(C)C(=O)C2(C)C)C1
",0.5857,0.8116762870730001,4.50601526635871
"CN1C(=O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]1c1cccc(F)c1
",3.084,0.792522112321,2.9449590406604056
"C=CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC
",4.43756,0.7645210723420001,1.960732104689319
"O=C(c1c(F)cc(Br)cc1F)N1C[C@H]2CCCC[C@@H]2C1
",3.9895,0.728006973981,3.0447457744538267
"O=[N+]([O-])c1ccc(OC(Cl)(Cl)Cl)c(C(F)(F)F)c1
",4.3201,0.443106653989,2.6222468641190044
"O=C1C[C@@H](C(=O)N2CCCc3ccccc32)CN1CCc1ccc(F)cc1
",3.1961,0.821435821583,2.5869639439999847
"CSc1ccc(Cl)c(C(=O)NNC(=O)c2ccccc2)c1
",3.1367,0.665442196219,1.8239098525051816
"O=C1c2ccccc2C(=O)N1CSc1nnc(Cc2ccccc2)n1-c1ccccc1
",4.2039,0.327869331293,2.20321139591009
"C[C@@H]1CCC[C@@H](N(C)C(=O)CCCc2nc(-c3ccc(F)cc3)no2)C1
",4.2355,0.743015842305,3.0268241997407825
"CNC(=O)c1cc(NC(=O)C(=O)N[C@H]2CCC[C@@H]2CCC(C)C)ccc1F
",2.8449,0.661607171555,3.0898339777284485
"CC(=O)N/C(=C\c1ccccc1)C(=O)NNC(=O)Cc1ccccc1F
",1.6928,0.567952573336,2.1702556222350005
"COc1ccc([C@@H](NC(=O)/C=C/c2ccc(F)c(OC)c2)C2CCOCC2)cc1
",4.1402,0.683977534772,2.77294686176403
"C[C@H]1CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)c2)C1=O
",0.3205,0.7157006890950001,3.1570581864322245
"CC(C)OC(=O)CS[C@@H](C)c1nnc(-c2cccs2)o1
",3.5439,0.742109997254,3.0755309542228844
"CCCN[C@@]1(C(=O)OC)CC[C@@H]([NH+]2CCCC2)C1
",0.129,0.70437379127,4.9041688375042085
"Cc1cc(NC(=O)Cn2c(C)cc3ccccc32)n(C)n1
",2.6303400000000003,0.799969413549,2.154732016781581
"C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCNC(=O)C1
",0.155,0.7592443118629999,2.5051469521077205
"CC[C@@H]1CCCCN1c1ncnc(N(C)c2ccccc2)c1[N+](=O)[O-]
",3.9216,0.585630164084,2.9420704501079182
"O=C([O-])[C@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H](c2ccccc2F)N1
",-2.0881,0.7099329857819999,4.738680879847516
"Cc1noc([C@@H]2CCCN2C(=O)c2c(F)cccc2F)n1
",2.63352,0.8509188115780001,2.7577383471533548
"N#Cc1ccc(-c2noc(-c3ccsc3)n2)nc1
",2.73178,0.698864820097,2.476908023959986
"O=C(c1ccc(-n2cccc2)nc1)N1CCO[C@@H]2CCCC[C@@H]21
",2.6559,0.853292463629,3.1801834559793383
"Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O
",0.868,0.441480589303,2.4351686103427816
"CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC[C@H]1CCC[C@@H]1O
",3.0157,0.7084603522409999,3.0670216716430185
"C[C@H]1CCCCN1C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
",4.0969,0.598084500884,3.0744445164893808
"CCOc1ccc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1CCl
",4.6722,0.7354122537540001,3.934798051192127
"O=C(Nc1ccc(F)cc1OCC(F)F)c1cccnc1N1CCCC1
",3.7171,0.823915147694,2.273178553912725
"CC(C)N(C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)C(C)C
",3.4819,0.541547022435,2.4723772292135333
"Cc1noc(CCNC(=O)Nc2ccc(F)cc2OCC2CC2)n1
",2.6701200000000003,0.809228728624,2.3186174193746343
"CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1
",-0.3034,0.8298188687479999,4.06205799771671
"CC1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)CC1
",2.1293,0.7422522513590001,2.9506573790033883
"O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1)c1cccs1
",2.6722,0.7743346095010001,2.3204467971559684
"CC(=O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3)c2)c([N+](=O)[O-])c1
",4.842,0.360449074754,1.8640887520628568
"Cc1cc(C(C)(C)C)ccc1OS(=O)(=O)c1cc(S(C)(=O)=O)ccc1C
",3.77214,0.7135001069079999,2.2847878605043843
"COCCCN(C)C(=O)[C@H]1C[C@@H]1c1ccccc1
",2.285,0.7231204386,2.7404113714408584
"Cc1cc(C)n(Cc2cccc(CNC(=O)c3ccc4c(c3)c(C)cn4C)c2)n1
",4.27836,0.533841950678,2.267929649476196
"COC(=O)[C@H](NC(=O)c1cc2ccc(OC)cc2[nH]1)c1ccc(C)cc1
",3.12902,0.682346050963,2.5736071652302286
"C=CCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)C(=O)NC1=S
",2.1125,0.263614505009,2.618487972571373
"Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F
",4.14132,0.7042410728210001,3.494948085385614
"Cc1cc(C)c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1
",4.66476,0.638200248073,1.947964066820372
"C[C@H](C(=O)Nc1ccc(NC(=O)CCc2ccncc2)cc1)n1cncn1
",2.4441,0.670161963621,2.5678385002130018
"Cc1nc(C(=O)N2CCCN(c3nccs3)CC2)cs1
",2.26052,0.855554366712,2.3329982887601397
"CCC[NH+](C)C[C@H]1CCN(C(=O)Cc2ccc(F)cc2)C1
",1.1414,0.846446317695,3.7675849144507887
"Cc1c(C(=O)Nc2ncc([N+](=O)[O-])s2)oc2c1C1(CCC2)SCCS1
",4.1741199999999985,0.588817220813,3.804781392686466
"Cc1cc(=O)n2nc(CSc3cc(N)ccc3C)sc2n1
",2.6423400000000004,0.5914240586789999,2.64551246006711
"CCCCOc1ccc(C(=O)Nc2cccc(-c3c[nH+]c4n3CCC4)c2)cc1
",4.3466,0.597371112796,2.8367527604225153
"Cc1cccc(C(=O)N/N=C/C2=NN=C[C@H]2c2ccc(F)cc2)c1
",3.07392,0.673894907078,3.196942563872588
"O=C(c1cnc2ncnn2c1[O-])N1CCN(Cc2ccccc2CO)CC1
",-0.3518,0.695179755122,2.778038387873524
"Cc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2nccs2)C1=O
",2.03032,0.6675276980129999,2.4537577611395136
"Cc1ccccc1CCNC(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1
",2.48532,0.832740108609,2.5140858347233053
"CC(C)c1nc(CNC(=O)c2ccc(N[C@@H](C)C3CC3)nc2)no1
",2.7284,0.8071010255329999,2.9793333490770006
"Cc1cc(C)c(C(=O)[C@H]2CCO[C@H]2C)c(C)c1
",3.21956,0.7205006212839999,3.259749523158081
"CC(C)(C)OC(=O)N1CCC[C@H](CCOc2ccc(Br)cn2)C1
",4.2601,0.745761201706,2.753700295816269
"COc1ccc(S(=O)(=O)Nc2ccccc2-c2cnn(C(C)C)c2)cc1
",3.9404,0.688067776005,2.1117357065342617
"COc1cc(F)cc(CNC(=O)/C=C/c2c(Cl)nc3sccn23)c1
",3.5265,0.6873311662720001,2.5918895913203372
"CC(C)c1cc(C(=O)N(C)CCOc2ccc(F)cc2)nn1C
",2.8336,0.8166869691419999,2.3514892235232843
"COC(=O)C1CCN(c2ncnc(NNC(=O)c3ccccc3Cl)c2N)CC1
",1.8585,0.512742089473,2.3589941074669465
"Cc1cc([C@H]([NH3+])[C@@H]2COc3ccccc32)ccc1F
",2.5933200000000003,0.880541343445,3.531645039803024
"CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
",-1.841,0.6701751416430001,5.311442088666111
"CC[C@@H](C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O
",1.94048,0.845910036506,3.195817589682448
"CCCCCc1nnc(NC(=O)C(=O)N[C@@H]2CCc3ccccc32)s1
",3.013,0.6075002664060001,2.7627581532498464
"Cc1ccn2c(=O)c(C(=O)NCC(=O)OC3CCCCC3)cnc2c1
",1.6086200000000002,0.8594360606,2.414730326100804
"C[C@@H]([NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
",1.7016,0.78848651238,3.4069393313319214
"COCCCN1[C@H](NC(=O)c2ccccc2)[C@H](C2[NH+]=c3ccccc3=[NH+]2)[C@@H](C)[C@H]1C
",-1.8243,0.501895132523,4.840027491335827
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(=O)c2ccccc2o1
",2.60402,0.741316106979,2.107809121921182
"CC1CCC(C#N)([C@H](O)C[C@@H](C)c2ccccc2)CC1
",4.26118,0.8526988437399999,3.5134009942340483
"CCC1(CC)CN(C[C@]2(C)CCCO2)CCC[NH2+]1
",1.3834,0.830965951444,4.693583655282313
"COc1ccc(OCCn2c(=O)oc3ccc(C)cc32)cc1
",2.99052,0.7191358871950001,1.9417563242197249
"C[C@@H](CC#N)[NH2+]C[C@]1(C)CCCO1
",0.42108,0.701126074384,5.048503795005281
"COCC[NH2+]CC(=O)Nc1ccc(Cl)cc1C
",0.79672,0.753025732422,3.0601804934608503
"C[NH+]1CCc2n[nH]c(C(=O)N3CCC[C@@H]3c3nc(-c4ccccc4)no3)c2C1
",1.0078,0.7185115424359999,4.158368869208837
"CN1CCO[C@@H](CNC(=O)c2ccc(C#CCCO)s2)C1
",0.5424,0.8128901607699999,3.2156974605822963
"C[C@@H](CCO)[NH+](Cc1ccccc1)Cc1ccc2c(c1)OCCO2
",1.8138,0.820309524012,3.8108646511842768
"Cc1cc(C)c(C(=O)Nc2nnc(-c3ccncc3)s2)c(C)c1
",3.77766,0.772224886203,2.1963918439797503
"CC(C)[NH2+]Cc1ncoc1-c1cc2c(s1)CCCCC2
",3.1438,0.8674435760179999,3.656926935974992
"COc1ccc(Cc2nc3ccc(C(=O)NCCN4CCOCC4)cc3o2)cc1
",2.4892,0.661752951861,2.2016368672225823
"Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1
",1.48644,0.548420367942,2.675825660782735
"O=C(Nc1cnc2ccccc2c1)[C@@H]1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
",4.686,0.489142659836,2.6821194777997466
"Cc1ccc(O)c(C[NH+]2CCCCC[C@@H]2C[C@H](O)c2ccco2)n1
",2.1398200000000003,0.7877662877689999,4.610828912383918
"O=C(NCC1(CO)CCOCC1)[C@H]1CC[C@@H]2CCCC[C@@H]2C1
",2.4982,0.837712523396,3.5142804605639366
"C[C@@H](C(=O)N(C)c1ccccc1-c1ccccc1)n1cncn1
",3.1691,0.7331326599279999,2.6817449417952908
"Cc1ccc(NC(=O)CSc2cccc[n+]2[O-])c(C)c1
",2.66764,0.532336737742,2.2083517844024283
"O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3O2)s1
",3.1594,0.645412141346,3.129091159824279
"C[C@H](Cc1nc2ccccc2s1)Sc1nncn1C1CC1
",3.946,0.645886175576,3.1292826308218933
"COc1cc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
",3.0928,0.7271633603919999,2.93571685414447
"C=CCNC(=S)Nc1ccc(Nc2ccccc2)cc1
",3.9026,0.555390823852,1.8519948404842757
"O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCC1(c2ccc(F)cc2)CC1
",4.0422,0.6433678539500001,2.3748028109348525
"CC(C)(CN1CCN(C(=O)c2ccc(F)cc2F)CC1)S(C)(=O)=O
",1.5458,0.8250376284250001,2.3927830443746334
"CC(C)Nc1ccc(F)cc1NC(=O)c1occc1Br
",4.2538,0.838600830545,2.4090517394473814
"Cc1ccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccc(F)c3)c3cc(F)ccc32)cc1
",4.8620199999999985,0.5473487415039999,3.3581847904054047
"C#CCOC(=O)[C@@H](C)NS(=O)(=O)c1cccs1
",0.5913,0.641240459464,3.011175003930484
"COc1ccc(F)cc1NCc1ccc(N2CCCC2)[nH+]c1
",2.8607,0.915912120883,3.0092260014175256
"CC(C)[NH2+]C[C@@H](C)Cc1nc(C(C)(C)C)cs1
",2.591,0.858599475616,4.174040421990684
"N#C[C@@]1(NC2CC2)CC[C@@H](SCCCO)C1
",1.66888,0.699148873725,4.038547135729403
"CCN1CCC([NH+](C)CC[C@H]2CCC[C@@H]2[NH3+])CC1
",-0.2139,0.723525564888,5.273062291812533
"CCc1ccc(C2=CCN(C(=O)N[C@@H]3CCC(=O)N(C)C3)CC2)cc1
",2.6685,0.915290253484,2.8975170373235213
"CC(C)CCN1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1
",1.63858,0.815558621644,2.9122448237979803
"CCC(C)(C)[NH2+][C@H](C)C(=O)N1CCOCC1
",-0.0143,0.7579657897579999,3.8097313315986394
"CCOCc1ccccc1NC(=O)c1ccc(Cl)cc1OC
",4.1374,0.836896599889,1.8244700073108275
"COc1cccc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2C(=O)NCC2CC2)c1OC
",2.7535,0.76132025433,3.1979183043949937
"Nc1ncc(C(=O)[O-])c(-c2ccccc2)n1
",0.0893,0.784973390661,2.455286936886793
"O=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)c1ccc(-n2cccc2)cc1
",3.8462,0.510620819222,2.2488921067684053
"Cc1c(CCC(=O)NCC(=O)[O-])c(=O)oc2cc(O)ccc12
",-0.39428,0.752564606144,2.694803357186757
"O=C(NCc1cc(-c2ccccc2)no1)N1CCN(c2ccccc2)CC1
",3.3734,0.7580838239300001,2.009854038761098
"CCc1ccsc1C[NH2+]CC(=O)Nc1ccccc1Cl
",2.6660000000000004,0.843187461541,3.1269991962011545
"O=C(CSc1nnc(C2CC2)n1Cc1ccco1)Nc1nc2ccc(F)cc2s1
",4.2764,0.423527491792,2.447587998444302
"CN(C(=O)N[C@@H]1C[C@H]1c1ccccc1Br)C1CCOCC1
",3.1254,0.8953374908149999,3.2584768961978567
"C[C@H]([NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl)c1ccncc1
",3.9131,0.8236133597509999,3.914064945282997
"C[C@@H]1CN(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCO1
",0.8690000000000001,0.474380842237,2.808990614739153
"COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccncc2F)c1
",3.7339,0.701204737185,1.8781821056941648
"C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O
",1.9626,0.413714540923,4.704735626422627
"CCS[C@H]1CCCC[C@@H]1NC(=O)NCc1c(C)nn(CC)c1C
",3.38334,0.819496991623,3.379787471816443
"CCOc1ccccc1[C@H]1CC[NH2+]C[C@@H]1CC
",2.1622,0.851408236602,3.969354096224768
"O=C(CCS(=O)(=O)C1CCCC1)/N=c1\sccn1Cc1ccccc1
",2.7727,0.7716066232209999,2.596058928484336
"COc1ccc(O)c(/C=[NH+]/C[C@@H](c2ccc(F)cc2)N2CCOCC2)c1
",1.1129,0.769012463868,3.401495637306096
"C/C(=C\C(=O)[O-])CSc1ccc(N)c(C)c1
",1.36552,0.492093619069,3.068762786618456
"CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C
",4.02442,0.659177524225,1.8480285841626447
"COc1ccccc1C[C@@H](C)[NH+](C)CC(=O)NC1CC1
",0.4195,0.774617752407,3.720787742485795
"C[C@H](C(N)=O)N1CCc2onc(-c3cccc(F)c3)c2C1
",1.7126,0.940678635928,2.9835855440242787
"Cc1ccc(SCc2cc(=O)nc(/N=C(\N)Nc3cccc(Cl)c3)[nH]2)cc1
",4.082319999999998,0.328315767106,2.545996491308552
"CCC[C@@H](C[NH2+]C(C)C)[C@H](C)CC
",2.4206,0.6286965502449999,4.445591804055057
"Cc1ccc(N(C(=O)c2cccc(C)c2)[C@@H]2C=CS(=O)(=O)C2)cc1
",3.26094,0.846793054357,2.8355317417291257
"CCc1nc(CSc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cs1
",3.72352,0.5702474828190001,2.4397734788779424
"CN(C(=O)CSc1ccccc1)c1cccc2ncccc12
",3.9899,0.65934673079,2.031114222571372
"N#Cc1cccc(C(=O)NCC#CCN2CCc3ccccc3C2)c1
",2.34978,0.8805096934829999,2.4087741023515647
"CC(=O)NC[C@H]1CCCN(C(=O)c2cc(C)cc(Br)c2O)C1
",2.45142,0.859736808428,2.6955418127214994
"CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1Cl
",5.5048,0.478374011556,2.8132987325637138
"c1cc(N2CCC[NH+](C3CCCCC3)CC2)cc[nH+]1
",0.9284,0.852763599824,5.1160912856989365
"O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
",3.0413,0.796263118163,3.1803978920582527
"CC[C@H](CO)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
",2.7964,0.637158874402,2.7995113990592606
"O=C(NCCc1cccs1)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1
",4.0747,0.4079547415250001,3.0111080839349302
"OCc1cc(-c2ccc(Cl)c(Cl)c2)no1
",3.1407,0.8701031560279999,2.1412693825401803
"O=C(COc1cccc2ccccc12)N/N=C/CCc1ccccc1
",3.9534,0.507931049184,1.998643335968742
"C[NH2+][C@H](c1cccc(C)c1C)[C@H](C)OC
",1.57264,0.805560742152,3.991116779184986
"CC(C)(C)OC(=O)Nc1ccccc1C(=O)N1CCC[C@@H]1CO
",2.6305,0.89422262342,2.4719615252118743
"C[C@@H]1CCCN(c2ccc3cccc(OCC(=O)N4CCc5ccccc54)c3n2)C1
",4.4392,0.620515980872,2.74590280295825
"CCN(C(=O)c1ccc(C(=O)Nc2ccccc2)cc1)[C@H](C)C(C)C
",4.4455,0.8095163934849999,2.316237919136133
"CCNC(=O)c1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2CO)cc1
",1.7866,0.6441698318060001,2.776932143104121
"Cc1ccc(OCCC[NH+]2CCCC[C@@H]2C(=O)[O-])cc1C
",0.25964,0.783390115201,4.339689216927973
"O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N[C@H]1CCCc2ccccc21
",3.4149,0.674967585782,3.132643852988324
"CCOC(=O)C1=C(C)N/C(=C/c2ccc(N(C)C)cc2)C1=O
",2.1029,0.526214920854,2.430014126417525
"N#CCSCCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
",2.99388,0.6755319872200001,3.8239403675755135
"Cc1csc(C[C@H](O)[C@@H]2COCCO2)n1
",0.77032,0.845336210302,3.60061442676996
"COc1cccc(C(=O)Nc2cc(C)nn2-c2nc([O-])c3cnn(-c4cccc(C)c4C)c3n2)c1
",3.26096,0.413038154114,2.8622916851669498
"C[C@@H]1N[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12
",4.0187,0.54402900931,3.998549027824293
"Cc1nn(Cc2ccccc2)c(C)c1Nc1c(C#N)nnc2ccccc12
",4.10672,0.574082305861,2.416696376039207
"Cn1c(Cl)nc2c(Cl)nc(Cl)nc21
",2.3235,0.401701953603,2.9256920577011325
"Cc1csc([C@@H](C)NC(=O)N[C@H]2CCN(c3ccccc3)C2)n1
",3.09062,0.8943748527850001,2.922074796991268
"Cc1cc(C)n2nc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)nc2n1
",2.86656,0.660297917395,2.434087257979055
"Cc1cc2ccccc2[nH+]c1N(C)Cc1ccccn1
",2.99372,0.7202733639569999,3.206738341810535
"COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Br
",3.29462,0.624015736896,2.1885458224457466
"O=C(C[C@H]1Nc2ccccc2OC1=O)Nc1ccccc1F
",2.5540000000000003,0.6737167807340001,2.621349505029192
"Cc1ccccc1COC1CCN(C(=O)C2CCCCC2)CC1
",4.08292,0.8064298028579999,2.017655961263157
"Cc1nc(COc2ccc(NC(=O)c3cnn(C)c3)cc2)sc1C
",3.3247400000000003,0.7582058175149999,2.2152762429040447
"CC[C@@H]1c2ccc(C)n2CCN1C(=O)Nc1ccc(C)c(C)c1
",4.41216,0.8385306926080001,2.8222906804316534
"O=C(Cc1ccccc1F)NNC(=O)NCCc1ccccc1Cl
",2.5947,0.7241613489659999,1.98887533792667
"CCn1c(C[C@@]2([NH3+])CCC[C@H](C)C2)nc2ccccc21
",2.7895,0.911639651361,3.6864836865417385
"Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(Br)cc3)c(O)c2n1
",5.02692,0.4661820046190001,3.615729624473357
"O=C(NC1CCCCCCC1)c1nc(N2CCCC2)ncc1Cl
",3.5729,0.893901231506,2.18758960075799
"CCc1cc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C2)ncn1
",2.6748,0.851978407682,2.8872690510569345
"CC(C)CC(=O)N1CCC(NC(=O)Cc2c[nH]c3ccccc23)CC1
",2.8637,0.8715298876719999,2.1309290259924616
"CN(C(=O)COC(=O)c1ccc2c(c1)CCC2)c1ccccc1
",2.9951,0.807370957257,1.953760751994814
"O=C(c1cccnc1)N1CCN(Cc2ccccc2Br)CC1
",2.8021,0.8394117845379999,1.8696680687252183
"C[C@]([NH3+])(Cc1ccccc1Br)C(=O)[O-]
",-0.2579,0.8389908804289999,3.7814298104576505
"Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
",3.09802,0.913485398601,2.8527246119904546
"COc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc(OC)c1O
",4.0367,0.721809690254,2.7281523109027703
"C[C@@H]1[NH2+]CC[C@@H]1C[NH2+]CCc1ccco1
",-0.6427,0.650489732422,5.496593667296875
"Cc1ncsc1C(=O)NCCOc1cccc(C(C)(C)C)c1
",3.5578199999999995,0.837098648016,2.1978774555474114
"CCN(CCCNC(=O)N1CCN(C)c2ccccc2C1)S(C)(=O)=O
",1.3196,0.777473282466,2.386320132497712
"COc1ccc(C[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-])cc1
",-1.0102,0.677705640748,3.577330432526832
"C[C@H](c1cccs1)N(C)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C
",3.6566,0.734370738962,3.4003524707911854
"CC[C@@H]1C[NH+](CC(=O)Nc2ccccc2C(=O)OC)CCS1
",0.8220000000000001,0.8005723987890001,4.133144598212989
"Cc1ccc(C(=O)N2CCC(NC(=O)[C@H]3C[C@H]4CCCC[C@@H]4N3C(=O)c3ccccc3)CC2)cc1
",4.18932,0.695557551696,3.1864962899288827
"COc1cc(C(=O)NC(C2CC2)C2CC2)ccc1OC1CCCC1
",3.935,0.7963688987800001,2.245640043809022
"CC[C@H]1CNc2cc(C)ccc2[NH2+]C1
",1.64162,0.6546020361680001,4.268945964303805
"C[C@H](CNC(=O)[C@H](C)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1
",4.2166,0.708807731991,2.8897659613290223
"C#CC[NH2+][C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
",0.6288,0.722792069236,4.459584974663098
"O=C(CSc1ccccc1O)N[C@H]1CCc2ccccc21
",3.2880000000000003,0.837251300407,2.475869011654177
"C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(Br)s1
",4.525,0.817374885834,2.4552382263451817
"Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
",4.85124,0.358100518054,2.2687844722986306
"CNc1cc[nH+]c(NCC2CCN(c3cnn(C)c(=O)c3)CC2)n1
",0.3596,0.841107377669,3.573080964525136
"C/[NH+]=C(/NCCS(=O)(=O)N1CCSCC1)NC(C)C
",-1.981,0.430497593191,3.5876273458913825
"Cc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-]
",3.2696,0.442598023258,2.8373090092377358
"COc1ccc2c(c1)=C1CCN[C@H](c3c([O-])n(-c4cccc5ccccc45)c(=O)[nH]c3=O)[C@@H]1[NH+]=2
",-1.2711,0.377275053058,4.380223551862172
"COCCN(C)C(=O)[C@@H](C)NC(=O)c1n[nH]c2ccccc12
",0.7859999999999999,0.8391735298549999,2.6965008291149424
"CC[C@H](CO)Nc1cccc(F)c1C#N
",1.88018,0.7988777162809999,2.7281663961022615
"Cc1ccc(OCC(=O)N(C)Cc2ccsc2)c2c1[C@@H](C)CC2=O
",3.78382,0.804951976817,2.9780520631986995
"O=C(NNC(=O)c1cnc2ccccc2n1)c1cccnc1
",1.0996,0.698647032479,2.0268911456482943
"CCN(Cc1cccc(C)c1)C(=O)Nc1ccc(C(=O)N(CC)CC)cc1
",4.53102,0.7472360003820001,1.9792238079918685
"CCCCc1nc(CN2CC[NH2+][C@H](C(=O)[O-])C2)c(Cl)[nH]1
",-1.0968,0.734753800107,4.587436998178928
"O=C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1CC(c2cccc(F)c2)=NO1
",3.2022,0.74457445573,2.726232343370817
"CCCc1ccc([C@@H](O)[C@H]2CSCCS2)cc1
",3.5211,0.881231051361,3.4761653992074986
"N/C(=N\O)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
",1.9165,0.375511485656,2.4357964020031755
"COC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccoc1
",3.1082,0.757841087603,2.164266402678887
"Cc1ccsc1/C=N\c1c(C)n(C)n(-c2ccccc2)c1=O
",3.60494,0.663930404318,2.5642119427946977
"CC(=O)N(C)Cc1cccc(NC(=O)NCCc2ccccc2F)c1
",3.1682,0.834231022712,1.9709118955173024
"CCOc1cc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1OCC(=O)N1CCCCC1
",1.4215,0.5726719531360001,2.852024686736508
"CCOc1ccc(CNc2ccc3c(c2)CCN3C(C)=O)cc1OC
",3.615,0.850325333117,2.027985797390077
"CCCn1cc(NC(=O)c2nnn[n-]2)ccc1=O
",-0.3472,0.820208473769,3.527022665810919
"Oc1ccc(CCNc2nccc(C(F)(F)F)n2)cc1
",2.8556,0.898871038205,2.153652059127701
"CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2SCCc3sccc32)C1
",2.8156,0.900768000219,3.5268873844038553
"CC[NH2+][C@@H](Cc1ncccc1C)[C@H]1CCOC1
",0.92092,0.8363603371259999,4.186057706899806
"O=C(Nc1ccccc1)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@@H]1CC=C[C@H]21
",5.0919,0.718862097807,3.829256837042656
"O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
",4.4368,0.365296277185,2.15678854140338
"OC[C@@H](Nc1nc2ccccc2o1)c1ccc(Cl)cc1
",3.6267,0.7496996505689999,2.5629480440296284
"C[NH2+][C@H](C)c1cccn1CCn1cccn1
",0.639,0.801633157352,3.953474288742607
"CCN(C(=O)Nc1ccc(F)c(C(N)=O)c1)[C@H](C)Cc1ccc(OC)cc1
",3.4182,0.763965135271,2.569627369555718
"Cc1c(C(=O)N[C@H](C)c2cc3ccccc3o2)[nH]c2c1C(=O)CC(C)(C)C2
",4.71542,0.674981764647,3.0826265712189187
"O=C(COC(=O)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)Nc1cc(F)ccc1F
",3.1629,0.483990727751,2.9764463495681
"CCC[C@@H](C#N)C(=O)C1CCCCC1
",3.07568,0.6797850981100001,2.9792759643038065
"C[C@H](C(=O)NCc1ccc(Sc2ccc(F)cc2)cc1)n1cncn1
",3.4458,0.719412137846,2.6680235378652317
"O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Cl)s1
",3.8304,0.584365001044,2.396482080666141
"CNC(=O)c1ccc(-c2cccc([C@H](C)[NH+]3CCCC3)c2)o1
",2.0459,0.911655736279,3.907338516018204
"COc1ccc(OC)c(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)cn2)c1
",2.71872,0.519915563311,2.9728241876127686
"Cc1cc(C)c(S(=O)(=O)NCCC(=O)NNc2nc(C)cc(C)n2)c(C)c1
",1.8304,0.624996194267,2.4396433485608893
"CC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccccn2)c1C)C(N)=O
",2.1189400000000003,0.854081135202,2.9767566714716818
"CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)cc2)c1
",5.0934,0.7106592693800001,1.7006609268199888
"CCC[C@H]1CN(C(=O)c2cc3cccc(Cl)c3o2)CCO1
",3.7273,0.8428043389390001,2.806439768274606
"Cn1ccnc1COC(=O)[C@@]1(C)CCCN1C(=O)c1ccccc1
",2.1582,0.810101629438,2.917761666764582
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)C(=O)Nc2ccn(C)n2)C1
",-0.4318,0.6830822044339999,4.446298872915343
"CO[C@]1(C)C[C@@H]([NH+](C)CCC(=O)N(C)CCC#N)C1(C)C
",0.46688,0.7580599337739999,4.9103664056275305
"CC(C)(C)C[C@H](NC(=O)NCc1ccncc1)c1ccc(F)cc1
",4.1974,0.8295952936390001,2.5806137164708005
"O=C(c1ccco1)N(Cc1cccs1)c1ccccn1
",3.5831,0.717147439939,2.2660563429794434
"C/C(NCCC1=CCCCC1)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
",3.0235,0.479210770576,2.515989572623744
"O=C(CCc1nc2ccccc2s1)NC1CCCCCCC1
",4.458,0.865557713539,1.9924192151749232
"CCOC(=O)[C@@H]1C[NH2+]CCN1C[C@@H]1Cc2ccccc2S1
",0.5141,0.8401904946269999,4.297756530497981
"Cc1c(Cl)cccc1S(=O)(=O)NCCc1nnc2ccccn12
",2.21212,0.7671499260279999,2.301735512618805
"NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCCC2
",3.9329,0.616999324736,2.251953796495684
"CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2C(=O)Nc1c(Cl)cccc1Cl
",3.8228,0.777157299286,3.9295729968289104
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCCC[C@H]21
",1.96602,0.913871367635,3.3940193471071645
"N#CCSc1cccc(C(=O)NCC(=O)NCc2ccco2)c1
",1.94148,0.76134397126,2.2831041086381703
"Cc1ccc([C@@H](C)[NH2+]Cc2nnc(C)n2C)cc1F
",1.39564,0.915545621777,3.7517271623728687
"Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1
",2.1236200000000003,0.8545338363480001,3.2625374591925773
"CCOC(=O)CNC(=O)Nc1ccccc1[C@@H]1C=c2ccccc2=[NH+]1
",-0.3932,0.673608070749,3.5540216147883084
"C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCS(=O)(=O)C3)c2C(=O)c2ccccc2)C1
",3.4771,0.75570478075,3.1484909177993323
"C=C(C)[C@H]1Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1
",3.6961,0.804301228755,3.6519927765882834
"O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1Cc1ccc2c(c1)OCO2
",5.0596,0.407309293414,2.8824197438478443
"Cc1cc([C@@H](C)NC(=O)NNC(=O)c2cccc(N(C)C)c2)c(C)s1
",3.13614,0.7237250358930001,2.7850676555122917
"CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N(C)[C@@H](C)c2ccncn2)CC1
",3.3529,0.732650447627,3.0095508984234893
"CCOC[C@@H]1CC[NH+](CC2=CCCOC2)C1
",0.2744,0.6964534454269999,5.144656792030549
"CCOCCOc1ccc(N)c(N)c1
",1.2663,0.555606962905,2.0389314732661017
"N#C/C(=C\c1cc(F)cc(F)c1)C(N)=O
",1.3570799999999998,0.594900731659,2.393286195726993
"CCCC[C@@H](C(=O)[O-])[C@](O)(CC)c1ccc(Cl)cc1
",2.4939,0.835343880481,3.4265127622766287
"COc1ccc(Oc2nnc(Br)s2)cc1
",3.1015,0.85875796276,2.2425960883924674
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1
",3.6908,0.751713488135,1.9884806270584596
"COC(=O)C1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
",3.3080000000000003,0.7546188341779999,2.0249825471192207
"CS[C@@H](C)C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",2.3506,0.932389781625,3.4728168090250278
"COc1ccc(F)cc1NC(=O)NC[C@H](O)C1CCOCC1
",1.7433,0.779454589531,2.6610805223989207
"C=C(C)COc1ccc2nc(C)n(-c3cccc(OC)c3)c(=O)c2c1
",3.65762,0.64959600422,2.1662712361766427
"CC(C)c1cccc(C(C)C)c1NC(=O)N1CCC[C@H](C)[C@@H]1CO
",4.5581,0.811743462362,3.1743327661462377
"COC(=O)c1cc(/C=C/C(=O)NCc2ccc(N(C)C)cc2)oc1C
",2.77022,0.641806840128,2.329739530491024
"Cc1ccc(C)c(OCCCC(=O)N2CCCCC2)c1
",3.47494,0.7531940441789999,1.800688265027066
"CSCCOC(=O)c1ccc([N+](=O)[O-])cc1
",2.1146,0.342902962578,1.9207677061175623
"Cc1c(C[NH2+]CCN2CCCC2=O)c2ccccc2n1C
",1.17252,0.834162298463,3.219364389662939
"NS(=O)(=O)c1cc(-c2nc(Cc3ccc(Cl)cc3)no2)cs1
",2.6897,0.771875600936,2.41745387827857
"O[C@@H](CNC(c1ccccc1)c1ccccc1)c1cccc(F)c1
",4.2383,0.6830216039270001,2.3092435672170697
"C[C@@H](NC(=O)COc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)no1
",3.2710000000000004,0.7187210441419999,2.447195138345595
"CCOc1cc(N2CCC[C@H](N(C)C(=O)OC(C)(C)C)C2)nc(SC)n1
",3.4329,0.5588444030749999,3.093747511628957
"COc1cc(C(=O)NC2(C(=O)[O-])CCCCC2)cc2c1OCCO2
",0.649,0.8839433199310001,2.7817916275194303
"COc1ccc(N)c(C(=O)NCCCC(=O)NC2CC2)c1
",1.0659999999999998,0.524136280428,1.9291598008035216
"Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
",3.92524,0.5984098312789999,1.7289605476286276
"COc1ccc(-n2ccc(C(=O)N3CCC[C@H]3c3ccccc3OC)n2)cc1
",3.8668,0.655640605226,2.5533157437871488
"CC(C)S(=O)(=O)CC(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",2.7586,0.7939922211689999,2.9281005362008847
"Cc1cc(Br)c(O)c(C(=O)N2CCN(C)C(=O)C2(C)C)c1
",2.15592,0.8427940224889999,2.698496207844755
"CCC[NH2+][C@@H](CCc1ccsc1)[C@H]1CSCCS1
",2.8713,0.82736720634,4.807373157490547
"CC(C)n1cc(/C([O-])=N/c2nc3ccc(Cl)cc3s2)c(=O)c2cc(Cl)ccc21
",4.9375,0.326427913871,3.003508728094616
"CC(=O)N1CCOc2ccccc21
",1.4319,0.6057651332,1.895589853958929
"Cc1nc(N(C)C)ncc1C(=O)NCCn1nc(C(F)(F)F)cc1C
",1.80474,0.890418770065,2.6116877459355408
"C[C@H]1CC(=O)N(CC(C)(C)S(C)(=O)=O)[C@H](C)[C@@H]1C(=O)[O-]
",-0.5674,0.721589084321,4.437377321845538
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)/N=C3/NCCS3)C2)cc1
",1.3149,0.853027050684,3.2555064197720576
"CC[NH+]1CCC[C@@H]1CNC(=O)N(Cc1cccc(F)c1)C[C@@H]1CCCO1
",1.5835,0.778678627974,4.287164862071608
"CCC[C@@H]1C[C@@H]1NC(=O)c1cnn(-c2ccccc2)c1C
",3.09912,0.904720476281,2.909823819274779
"O=C(c1ccc(Cl)cc1)[C@@H]1CCC[NH+](Cc2ccc(Oc3ncccn3)cc2)C1
",3.6001,0.617101615753,3.8408261158389485
"Cc1cc(NC(=O)CCc2nc(-c3ccncc3)no2)ccc1Br
",3.77382,0.699499938346,2.1304722688729623
"C[C@H](CS(C)(=O)=O)[NH2+][C@H]1CSCC(C)(C)C1
",0.5146,0.822827060007,5.069269113751382
"O=C(Cn1nc2ccccc2n1)N1CCC2(CC1)Nc1ccccc1NC2=O
",1.8567,0.7168868067949999,3.0723882891279874
"COc1ccc(OC)c(-c2ccc(SCC(=O)NC(C)C)nn2)c1
",2.7775,0.772023219262,2.1778805651840467
"O=C(CCc1ccccc1)N(C[C@H]1CCCO1)[C@@H]1CCSC1
",3.1323,0.795883938765,3.0480091181595452
"C[C@@H]1CN(C(=O)CSCC(F)(F)F)c2cc(F)ccc2C(=O)N1
",2.5861,0.8506746669670001,3.3319999158534905
"Cc1nonc1CC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3ccn[nH]3)cc2)C1
",2.18792,0.687096891498,2.984220739693331
"O=C1CCc2cc(NC(=O)[C@@H]3SCCc4ccccc43)ccc2N1
",3.5404,0.859689665473,3.0165941166676187
"CC(C)(C)NC(=O)NCC1(c2cccs2)CCCC1
",3.6576,0.848190887146,2.5772204964998444
"C[C@@H](CCC1CCCC1)NC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1
",2.6828,0.798904555289,2.8699499118782597
"CSc1ccc(Cl)c(C(=O)OCC(=O)/C(C#N)=C(\C)N)c1
",2.54408,0.386293580292,2.574690598454147
"COC(=O)c1cccc2c1[S@](=O)OC2(c1ccccc1)c1ccccc1
",3.8179,0.642786975445,3.141666098844558
"CCn1cnc(S(=O)(=O)N2CCC[C@H]2[C@@H]2CCC[NH2+]2)c1
",-0.2181,0.8632467290260001,4.543538747270484
"Cc1nnc2sc(SCC(=O)NCCc3ccccc3)nn2c1=O
",1.30542,0.673499871638,2.336561232083664
"CCCC(=O)N1CCC[C@@H]1C(=O)Nc1cccc(Nc2ccccc2)c1
",4.1598,0.789544296426,2.338805175767634
"O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1
",4.3151,0.300137922071,2.517080400333743
"C[C@H]1CN(C[C@H](O)C[NH+](C)Cc2ncnn2C)C[C@@H](C)O1
",-1.7001,0.695302143463,4.769234183465064
"CC[C@@H](C)C[NH+]1CCC[C@H](C(=O)N(C)C)C1
",0.4156,0.755234928225,4.9135013077058325
"Cc1cccc(NC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)n1
",1.23882,0.652041830523,2.303398033153675
"CCSC[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
",1.4205,0.8024781181659999,3.9059692015387237
"O=S(=O)(NCCC1CCCC1)c1ccc2oc3ccccc3c2c1
",4.4446,0.712529232865,2.117654342451557
"Cc1nnc2ccc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nn12
",3.77062,0.54128765647,2.131111818166936
"CCNS(=O)(=O)[C@@H]1CC[NH+](Cc2nc3cc(F)ccc3o2)C1
",0.0634,0.836340593363,4.494904399701823
"COc1ccc(S(=O)(=O)/N=C(\[O-])[C@H]2C[C@@H]2c2ccccc2)cc1
",1.9464,0.6233602948820001,3.181950030988041
"Cc1ccc(NC(=O)NCc2cccs2)cc1O[C@H]1CCOC1
",3.54592,0.859332995212,2.6900832572112168
"Cn1c(=O)c(COc2ccc(C=O)cc2)cc2ccccc21
",2.93,0.6887104195460001,2.0419980824614825
"Cc1cc(C)cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccco2)c1
",4.0990199999999986,0.4742221489720001,3.086934921374904
"CC(C)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1
",3.7505,0.6802132572409999,2.6881459558343037
"COc1ccccc1CN1CCc2c(nc([C@@H]3CCN(C(=O)c4cccnc4)C3)[nH]c2=O)C1
",2.3615,0.648950128547,3.0693171932405536
"Nc1nc(NCC2(c3ccccc3)CC2)ncc1[N+](=O)[O-]
",2.1107,0.645769221857,2.5137463583721957
"NC(=O)[C@@H]([NH2+]Cc1cccc2c1OCCCO2)c1ccccc1
",1.1379,0.8797545422319999,3.5009574248346387
"Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C
",4.96336,0.5886168066049999,2.1729974592585077
"COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)CN1
",0.7469,0.814166173819,2.8172575252870136
"COC(=O)C[C@H]1CSCCN1Cc1cnc2ccsc2c1
",2.7768,0.8051219861660001,3.1589020507462333
"C[C@H](NC(=O)[C@@H](C)S(=O)(=O)Cc1noc(C2CC2)n1)c1ccc(Cl)cc1
",2.7811,0.765585852865,3.1955280415023686
"COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S
",2.0631,0.283946360088,2.9583296249093767
"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)N1CCC(C(F)(F)F)CC1
",1.6818,0.834618182493,5.248765241426404
"C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(C)o1
",3.39542,0.6762941081,2.069382760650788
"C[C@H]1CCc2ccccc2N1Cc1cc(C#N)ccc1F
",4.03868,0.799812631768,2.6338266913515285
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#N)c1
",2.72548,0.659105430497,2.512204701755161
"CC[NH2+][C@@H](c1cccc(Cl)c1)[C@@H]1CN(CC)CCO1
",1.6851,0.89814319969,3.9639065782645617
"CN(C[C@H](O)C1CC1)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
",3.4741,0.644729842729,3.2379770353935653
"C[C@@H](CNC(=O)NC[C@H]1CC[NH+](C2CC2)C1)Oc1ccccc1
",0.8203,0.7083156270559999,4.2569710896377275
"CC[C@H](CO)NC(=O)Nc1ccc(C)s1
",1.94892,0.7414496627509999,2.931086846383687
"CCCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
",2.34,0.697216470644,2.164858224688645
"CCS(=O)(=O)N(CC1CC[NH2+]CC1)C(C)C
",0.0199,0.767846741954,4.0631967758850065
"CC(=O)N[C@H](C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",3.1873,0.8170466945389999,2.5884131176871956
"CC1(C)NC(=O)N(CCCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C1=O
",2.0511,0.7138951428939999,2.4544112273083267
"Clc1ncc(Br)c(-n2cnc3ccccc32)n1
",3.2314,0.6380648627759999,2.4815102239127693
"Cc1ccccc1OCCn1c(S(=O)(=O)[O-])nc2c(N)ncnc21
",0.70002,0.676993949031,2.805832574368893
"CC(C)(C)[C@@H](O)CCNC(=O)c1cccc(C#N)c1
",2.08518,0.873850427493,2.6060370823171795
"CC[NH+]1CCC[C@@H]1CN(C)CC[C@H](O)c1ccccc1
",1.1091,0.791508355058,4.392936512128939
"C=CCCC(=O)N1CCCSc2ccc(Cl)cc21
",4.135,0.7467510752399998,2.5179421228244934
"CCN[C@]1(C(=O)OC)CC[C@@H](n2nc(C)c(Br)c2C)C1
",2.50874,0.851996087692,3.6935016352596888
"C[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1CC1CCOCC1
",1.0248,0.769283258365,3.284415670347408
"Cc1ccccc1C(=O)NCC(=O)Nc1nc2c(s1)COCC2
",1.89272,0.902028298125,2.330877535211595
"CSc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)Nc2cc[nH]n2)cc1
",2.9148,0.667099175312,3.0044362193410645
"CC(C)([C@H](O)c1ccc2c(c1)OCCO2)[NH+]1CCCC1
",0.9485,0.877604559645,4.0942261537601885
"C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)Cn1cc(C)c(=O)[nH]c1=O
",1.91302,0.806718830777,3.9631779508563554
"CCC[NH+](CC1CC[NH2+]CC1)[C@@H]1C[C@H](C)CC[C@@H]1C
",1.0794,0.7544763780689999,6.0111279238872095
"CC(=O)N1CCC[C@@H]1[C@@H]1CCC[NH+]1C[C@H](O)c1ccc2c(c1)OCO2
",0.5069,0.849706256076,4.5735135498726684
"COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccc(F)cc4)c32)c(OC)c2c1OCO2
",2.1999,0.6323654003620001,3.6243436200395625
"C[C@@H](C(=O)Nc1ccc(NC(=O)Cc2csc(-c3ccsc3)n2)cc1)n1cncn1
",3.844,0.442026555083,2.8905877137371263
"CCOC(=O)/C=C1\NCCCN1Cc1ccccc1Cl
",2.5398,0.683148006684,2.5220437306141097
"CCC/C([O-])=C1\C(=O)[C@H](C(=O)OC)C(C)(C)C\C1=N/c1ccc(OC)cc1
",2.9704,0.339771854929,3.6199158609976334
"COc1c(C)cc(Br)cc1C(=O)Nc1ccc(O)c(C(=O)[O-])c1
",2.08752,0.79643096926,2.4701268697480265
"CS/C(N)=N\c1ccc2sccc2c1
",3.2105,0.585066371738,2.772284047230599
"C[C@H]1C[C@H]1NC(=O)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
",2.8335,0.8841213750820001,3.318177886122249
"CCN(CC)C(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1
",4.6239,0.57892061212,2.4226777644252966
"O=C([O-])c1[nH]ncc1C[NH+]1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1
",1.2433,0.583307506915,4.165179324418997
"O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl
",3.0674,0.6482501646509999,2.2087667356025893
"C[C@@H]([NH2+][C@H]1CC(C)(C)c2ccccc21)c1nc2ccccc2n1C
",3.6203,0.765492972018,3.8235812381267458
"C[C@@H]1CC(=O)NCCN1c1nn2cc(C(C)(C)C)nc2s1
",1.8031,0.878628793892,3.5102673810067007
"Cc1ccc2c(c1)c1ncnc(N3CCCC3)c1n2C
",3.03012,0.671170229384,2.3164043895558937
"CC(C)[NH2+]C[C@H]1CCO[C@@H]1c1cccc(Br)c1
",2.4985,0.906965171483,4.114469088375474
"COc1ccccc1-c1ccc(N(C)C[C@@H]2CC(=O)N(C(C)(C)C)C2)nn1
",3.2354,0.7980778197930001,3.0851022635266103
"C=C(C)C(=O)NCCCc1nc2ccccc2n1Cc1ccc(F)cc1
",3.8486,0.502705588161,2.1124284499626214
"C[n+]1cccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1
",1.96198,0.8085833107260001,3.5638494372997864
"C[C@@H](c1ccncc1)[C@H](Cl)c1ccccc1
",4.1652,0.694970498132,2.7679906139902712
"O=C(NCc1ccccc1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCC4=c5ccccc5=[NH+]C4)C(=O)[C@@H]13)O2
",-0.9604,0.611498167791,5.565557129454587
"CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
",3.2795,0.319567338225,2.135003213967844
"CN(Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1
",3.9325,0.797580207788,2.0460129515399874
"C[C@H](CSc1ccc([N+](=O)[O-])cc1)/C(N)=N/O
",2.0694,0.210208183964,2.9050562748334934
"Cc1cccc(NC(=O)c2ccc(NC(N)=O)cc2)c1
",2.73792,0.795910647725,1.537258377809021
"CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccon1
",2.2403,0.8448031192669999,2.351369580666141
"CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)nc2c1
",5.74822,0.394637768495,3.1689460393944007
"CC(C)CC[C@@H]([NH3+])[C@@H]1CCOC2(CCOCC2)C1
",2.0089,0.840298956559,4.66064023421542
"C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC1CCSCC1
",2.7774,0.8188956421520001,3.1749988848127915
"COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2cccc(Cl)c2Cl)nn1
",4.40972,0.669241296123,3.4482881420691216
"C=CCn1c(CC)nnc1SCc1ccccn1
",2.7138,0.588680592521,2.3267601005481278
"COCCN(C(C)=O)c1nc(Cn2nc(C(C)(C)C)ccc2=O)cs1
",2.0449,0.787514123401,2.715076575543158
"Cc1cccc(NC(=O)C[NH+](C)Cc2cc(Br)ccc2O)n1
",1.51152,0.759940527955,3.653458458370933
"COc1ccc(NCc2cccc(OC)c2O)c(OC)c1
",3.0301,0.846250401081,1.8504451849693275
"Cc1ccc(CNC(=O)Cn2ccc3ncccc3c2=O)o1
",1.61432,0.800361839598,2.1714728077362064
"Fc1ccc(/C=C/c2ccc3ccccc3n2)cc1F
",4.6834,0.627316357358,2.0131807821288383
"COCCCOC(=O)c1ccc(-n2cc(C)cn2)cc1
",2.37402,0.599607049783,2.031503649642449
"CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2
",4.9162,0.736914185757,3.2320362241692067
"Cc1nn(C)c(C)c1C[NH2+]CCOc1ccc(Cl)cc1
",1.83274,0.8318382130159999,3.037437223962866
"CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C3)s1
",4.3817,0.683556337436,3.6232891766357462
"CCOC(=O)CNC1(c2nc(C)cs2)CCCC1
",2.37352,0.833579997666,2.7060597698833178
"COC[C@@H](C)[NH2+]Cc1ccc2c(c1)OCCO2
",0.5561,0.830549200378,3.667093357626477
"CC(C)c1ccccc1NC(=O)c1c([O-])c2sccc2[nH]c1=O
",3.0389,0.7664534012809999,2.7086674172046035
"C[NH+]1CC[C@H](NC(=O)Cc2c(F)cccc2Cl)[C@@H]1c1ccc(Cl)cc1
",2.8195,0.832454381641,4.000750125268107
"Cc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc2c(c1)N(C)C(=O)CO2
",4.4885199999999985,0.600848276642,2.406616113309207
"CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccsc2)NC(=O)N1
",3.6681,0.7711101399889999,2.743516216674257
"Cc1csc([C@@H](C)NS(=O)(=O)c2ccc(Cl)s2)n1
",3.20592,0.925780489468,2.934560569124775
"C[C@H](OC(=O)CCc1cccc([N+](=O)[O-])c1)c1cccnc1
",3.2268,0.457221353549,2.5787696042847763
"C[C@@H]1CC(C(=O)N2CCC[C@@H]2C(=O)N2CCN(C)CC2)C[C@@H](C)O1
",0.955,0.7639520021080001,3.346967533658815
"Cc1cc(NC(=O)N(C)[C@@H](C)c2cccc(O)c2)ccc1N1CCSCC1
",4.47872,0.7794006220659999,2.8586332837695263
"C[C@H]1CCC[C@H]([NH+]2CCC(N3CCCCC3=O)CC2)C1
",1.6249,0.823244330587,4.482497479645189
"O=C([O-])c1ccc(Cn2nnc3ccccc32)nc1
",0.2381,0.683399070882,2.551215377090952
"CC(C)[C@H](NC(=O)NCCn1cccc1)c1nc(C2CC2)no1
",2.445,0.82089091729,3.162728761052956
"O=C(NC1(C(=O)[O-])CCCCC1)c1c[nH]c(=O)c(Cl)c1
",0.2109,0.852952570006,2.9643127184683595
"[NH3+][C@H]1CCC[C@@H](Oc2ncccc2F)C1
",1.1526,0.807549855172,3.9256899187198724
"O/N=C/c1cc(I)cc(I)c1O
",2.4095,0.335829032064,3.0907689652539916
"CN(Cc1cccc2c1OCCO2)Cc1nnc(C2CC2)n1C
",2.0957,0.8492044310500001,2.5710726401067014
"Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@@H]2C)c(O)c1
",0.54472,0.7301594075210001,3.9160965479114473
"Cc1nnc(/N=C2/S/C(=C/c3cccc(O[C@@H](C)C(=O)[O-])c3)C(=O)N2C)s1
",1.59752,0.703960008085,3.4959287250650717
"C[NH+]1CCO[C@](C)(C(=O)[O-])C1
",-2.9601,0.463555215195,6.073589978110662
"C[NH+]1CCN(CCN/C([O-])=C/Sc2nc3ncccc3n3cccc23)CC1
",-0.4463,0.460229234534,4.22895419942322
"Cc1cccc(C(=O)NC2CCC(c3ccccc3)CC2)c1
",4.451219999999998,0.8511975834119999,1.7020798475713723
"CC[C@@H]([NH2+]CC1(CO)COC1)c1ccc(N(C)C)cc1
",0.7759999999999999,0.7880234059819999,3.9376406844926137
"Cc1csc(CN2CCC[C@@H](COc3ccccc3)C2)n1
",3.74252,0.816730141807,2.5082816789445808
"O=C(N/N=C/c1sc(=O)n(Cc2ccccc2)c1Cl)c1ccccc1
",3.3754,0.5410692731800001,2.1826973900227973
"Cc1ccc(CNc2ncnc(NCCC3=CCCCC3)c2N)cc1
",4.28172,0.6305240718249999,2.395980635544399
"Cc1ccccc1OC1CN(c2ncccc2C(=O)N2C[C@@H]3CC[C@H]2C3)C1
",3.28212,0.8221402306059999,3.8529794956179146
"Cc1cc(N)c[nH+]c1NCC1C(C)(C)C1(C)C
",2.48542,0.843120600402,4.181371127295101
"Cc1cc(C[NH2+]Cc2ccc3c(c2)CCC3)cc(C)c1F
",3.19484,0.8745994966789999,3.191704389662938
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1CCCc1ccccc1
",1.3706,0.8672514517799998,4.377937228220377
"C[C@@H]([NH2+]CCC(=O)NC1CC1)c1ccc(F)cc1O
",0.8244,0.725745251569,3.648275091366953
"Cc1cccc(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)c1
",0.54842,0.345997921403,2.5074367659709367
"C[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@]1(O)CCSC1
",1.4425,0.7640297598029999,3.2347749809978397
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(C[NH+]2CCCC2)c1
",2.81182,0.6718353129019999,3.0250137020090313
"Cc1cnc(S(=O)(=O)[C@@H](C)c2cccc(C)c2)nc1
",2.62834,0.805934304887,2.9860561564557098
"CCC[NH2+][C@]1(C(N)=O)CCC[C@H](OCC2CCOCC2)C1
",0.5697,0.7350631692649999,4.435916896197857
"CC1=C(c2ccccc2)S(=O)(=O)N=C1NCc1ccccc1Cl
",3.6027,0.9000138589569999,2.3241300688318205
"O=S(=O)(CCC1CC1)N1CCSc2ccncc21
",2.1236,0.852821352696,2.879345742733996
"Cc1nc(C)c(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)s1
",1.97124,0.881620030063,4.1523890654687525
"CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@H]1c1ccc([N+](=O)[O-])o1
",1.47702,0.489992218518,3.6756155951890968
"Cn1nnnc1N1CCC[C@@H]2CN(CCC#N)C[C@@H]21
",0.02438,0.7852799434409999,3.670756694814679
"Cc1ccc(O[C@H](C)C(=O)N2CCc3nc(C4CC[NH+](C)CC4)ncc3C2)cc1
",1.52932,0.861077464477,3.7822263798363216
"CCC[C@H](C#N)NC(=O)Cc1ccc(-n2cnnn2)cc1
",1.01328,0.8655721319159999,2.8624497682746064
"C[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)nc1
",3.2051,0.866249043052,2.3073135529054145
"CC[NH2+]CC/C=C(/C)C(CC)CC
",2.3423,0.462374299524,4.264314475283552
"C[C@H](Nc1ncccc1[N+](=O)[O-])c1ccccc1
",3.1629,0.651860114669,2.3374542435176067
"CCNC(=O)CNc1ccc(C(=O)OC)cc1
",1.0212,0.759401438657,1.6762839304493935
"CN(C)C(=O)CCc1cccc([C@@H]2CCCN(c3ncccn3)C2)n1
",2.2764,0.8378081157739999,2.936867768634464
"Cc1cc(C)c(C)c(OC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1
",3.03836,0.672352627401,2.4809174193746344
"Cc1cc(C)cc(-n2ncc(SC(C)C)c2N)c1
",3.5718400000000003,0.838004162959,2.581908361627708
"O=C(CN1CCN(CCOc2ccc(F)cc2Cl)CC1)N1CCCCCC1
",2.8781,0.733355134873,2.0321336541457136
"O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ccccc1OC2
",4.838,0.69152236436,2.273047519709083
"O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1
",4.4030000000000005,0.723078835742,2.900118495506975
"CC[C@@H]1NCC(=O)N(C[C@@H]2CSc3ccccc32)C1=O
",1.6129,0.866893894873,3.635610002331213
"COc1ccc(N2CCN(C(=O)[C@@]34CC[C@@](C)(C(=O)C3=O)C4(C)C)CC2)cc1
",2.3083,0.591898825849,3.888533536753477
"[O-]C1=NC(=S)S/C1=C\c1ccc(CSC(F)F)o1
",2.8668,0.794523278864,3.712924656761145
"CCn1ccnc(NC[C@H](O)c2ccc(C)cc2)c1=O
",1.71712,0.876912959055,2.639723261915192
"O=C(NCc1ccc(CN2CCOCC2)cc1)N[C@H](c1ccccc1)c1ccccn1
",3.5026,0.604750955262,2.5665293497725923
"O=C1/C(=N/Nc2ccccc2)CCN1C1CCCCC1
",3.0195,0.8495794580589999,2.313769250410994
"C[C@H](C(N)=O)N1CC[NH+]([C@H](C)c2nc3ccccc3c(=O)[nH]2)CC1
",-0.9416,0.707157331601,4.246279455186245
"O=C1C[C@@H](N2CCc3[nH]c4ccc(OC(F)(F)F)cc4c3C2)C(=O)N1c1ccccc1
",3.7567,0.625518242131,2.999823732563714
"COc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(F)c1
",5.3577,0.516176334088,1.9399911812410373
"CCOC(=O)C(C)(C)[C@@]1(O)CCCC1(C)C
",2.5169,0.7538790084710001,3.4847584881063405
"C[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1CN(C)C(=O)OC(C)(C)C
",4.7537,0.7621512560320001,2.931854975649447
"C[C@]1(C(=O)Nc2sc3c(c2C#N)CCCC3)Sc2ccccc2NC1=O
",3.94018,0.7436882875319999,3.1611028306532907
"O=C(Nc1cc(N2CCCC2)ncn1)c1cc(-c2ccc(F)cc2)n[nH]1
",2.8583,0.748311571427,2.3053317161843068
"CCN(CC)C(=O)c1sc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c(C#N)c1C
",4.1524,0.7851825265119999,3.1192403145267846
"COC[C@H](O)C[NH+]1CCC(NC(=O)C[C@@H]2CCCC(C)(C)C2)CC1
",0.7637,0.6514245931,4.481750867356164
"Cc1ccc(NC(=O)N(CCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)cc1
",1.34822,0.8420142073710001,2.751337134187594
"Cc1[nH]c2ccc(C(=O)N3CCC(Oc4ccc(C[NH+](C)Cc5cnn(C)c5)cc4)CC3)cc2c1C
",3.4167400000000003,0.412191603965,3.6494023760510697
"O=C(NCc1cccc(Cl)c1)C(=O)Nc1ccc2cc[nH]c2c1
",3.0762,0.638912223858,2.050176136610196
"CCOc1cccc([C@H](C)N[C@H](C)C(=O)N2CCNC2=O)c1
",1.6762,0.845471677202,2.9751005799890127
"CCCN(CCC)S(=O)(=O)c1ccc(C)cc1N
",2.3879200000000003,0.807624344648,2.1394500413765307
"C[NH2+][C@H]1CCN(c2cccc(C(C)C)c2)C1
",1.5819,0.825337869453,3.5585284693446138
"CC[C@@H](OC(=O)[C@@H]1CCCc2[nH]ncc21)c1cccc([N+](=O)[O-])c1
",3.4323,0.503911137648,3.5575131385792336
"[NH3+]Cc1cccc(-c2nnco2)c1
",0.4785,0.7380059530509999,3.1036413694420246
"Cc1cccc(C)c1CNC[C@](C)(O)c1ccco1
",2.89374,0.8604813701010001,3.0567961363596963
"CC(=O)N[C@H](CC(=O)N1CCOC[C@H]1CC(C)C)c1c(F)cccc1F
",2.8056,0.83466324779,3.348656752228264
"COc1cc(CO)cc(Br)c1OCc1cccnc1
",2.924,0.910700351218,2.013936123011696
"Cc1ccc(CN(C(=O)C[NH+]2CCC[C@H]2C(=O)N2CCOCC2)C2CC2)o1
",-0.01488,0.7801871356899999,4.239228917923389
"C/C(=C/C(=O)N[C@H](C(N)=O)C(C)(C)C)c1ccccc1F
",2.2452,0.8373548305390001,2.8417875305123683
"CCc1nsc(N2CCN(C(=O)[C@H](C)CCOc3ccccc3)CC2)n1
",2.8543,0.740347533471,2.81771409884456
"CC[NH+](CC)[C@](C)(CC)[C@@H](O)[C@@H]1CCOC1
",0.4772,0.709963585939,5.039675189637854
"CCN(CC(C)(C)O)C(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1
",3.0652,0.8540106267569999,2.6003686198984437
"COc1cc([C@H]2NC(=O)c3ccccc3O2)ccc1OC(=O)C(C)C
",3.0776,0.6750062650049999,2.8106949664366603
"CN(Cc1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2F)c1)C(=O)OC(C)(C)C
",4.9348,0.743370493301,2.9308043511330664
"Cc1cnc(Cl)nc1Sc1cccc(Cl)c1
",4.24302,0.57876919098,2.4413023215021785
"C=CCNC(=O)C(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1
",-1.051,0.482772347156,3.440878731591829
"Cc1cnn(C[C@H]2CCCN2[C@H](C(N)=O)c2ccccc2)c1
",1.88252,0.922189702506,3.1839308087766187
"COCc1cc(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)no1
",2.2182,0.918572013467,3.0876810906975614
"C=CCOc1ccc(NCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",4.6088,0.684884955827,1.8984524356957275
"CCC1(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)CCC1
",2.3895,0.907508971544,2.909156098435787
"Cc1ccc(S(=O)(=O)NCC[NH+](C)C2CCCCC2)cc1
",1.1207200000000002,0.8377972944329999,3.5548731581051127
"C[C@H](CNC(=O)N[C@H]1CCc2ccccc21)N1CCN(c2ccccc2)CC1
",3.1838,0.8278775337459999,2.8418259048561167
"C[C@@H]1C[C@H]1c1ccc(C[NH+](C)Cc2nnsc2Cl)o1
",2.1228,0.922900103537,4.835655665914758
"CC1(C)CCCC[C@@H]1NC(=O)c1ccncc1C#CC[NH3+]
",1.3736,0.8149383173899999,3.7391865870490513
"CS(=O)(=O)Cc1noc(CN(CC2CC2)c2ccccc2)n1
",2.0308,0.780174464464,2.488694573067651
"NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21
",2.2230000000000003,0.6113622617159999,2.069994440104301
"COc1ccc(C(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1
",2.7815,0.8370883641179999,2.3734787315918275
"O=C(Nc1ccc(Br)cc1F)[C@H]1C[C@H]2CC[C@@H]1O2
",3.0942,0.899494650279,4.025813893370073
"NC(=O)CCNC(=O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1
",1.7526,0.609077829043,1.8449373925195085
"Cc1ccc([C@H]2C[NH2+]CC[C@]23CCC[C@@H]3S(C)(=O)=O)cc1
",1.62922,0.910346189541,4.926995075693505
"CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(C)cc1
",4.26362,0.797604971425,3.086330852547436
"C[NH+](C)[C@@H](CNC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1)c1ccco1
",1.5422,0.709892690683,4.179836862071609
"Cc1ccccc1Cn1c(C(=O)N2CCN(C)CC2)cc2occc21
",2.9786200000000003,0.730447921155,2.2898570054074128
"CCOCC(=O)N[C@@H](C(=O)N1CCOCC1)C(C)C
",0.0225,0.7610769421410001,2.549039588408373
"CCCn1ncc(C(=O)NC2(Cc3ccccc3C)CC2)c1C
",3.4150400000000003,0.8703363194429999,2.469334484512297
"NC(=O)C1CCC([NH2+][C@H]2CCOC3(CCCC3)C2)CC1
",1.0857,0.8235078313070001,4.651548197177104
"Cc1c(CNC(=O)c2cn(CC[C@H]3CCCC[NH2+]3)nn2)cnn1C
",-0.24398000000000006,0.7887932844840001,3.965733199324092
"COc1cccc(N2C(C)=CC(=C(C#N)c3nc4ccccc4s3)C=C2C)c1
",5.90988,0.519259631175,2.8179758138934314
"COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)ccc1N1CCCC1=O
",1.60314,0.7699912391529999,2.6515021172369035
"CC(C)CN1C[C@@H](C(=O)Nc2ccc(-n3cncn3)nc2)CC1=O
",1.1053,0.898766875238,2.8963612142758923
"CCOc1c(F)cccc1C(=O)NCCC(=O)N1CCCCCC1
",2.7469,0.864285067136,2.0181253379266693
"CCOc1cccc2cc([C@@H](C)NC(=O)[C@@H](C)NC(N)=O)oc12
",2.0655,0.760637461859,2.9855010707175413
"CCc1onc(C)c1NC(=O)c1ccc(N2CC[NH+](CC)CC2)c(F)c1
",1.66162,0.857380997422,3.5273437149641875
"COc1ccccc1NS(=O)(=O)c1ccccc1Br
",3.2585,0.912792882714,1.6997792773416442
"CCN(CC)C(=O)c1cccc(NC(=O)CNc2cccc(C)c2C)c1
",3.83604,0.770131098535,1.9505852586944297
"CCc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1
",2.7541,0.6816808520190001,3.4280133779694832
"C[C@@H]1CN(C(=O)c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)O1
",2.9066,0.841613735509,3.1783861896458148
"C=Cc1ccc(Cn2nc3n(C)c(=O)c4ccc(C(=O)N[C@@H](C)CC)cc4n3c2=O)cc1
",2.5675,0.506953203847,3.0267737156489165
"[NH3+][C@H]1CCCCC[C@H]1C(=O)NCCC(=O)[O-]
",-1.5666,0.603071994487,4.1760807021629684
"OCCOc1ccc(C[NH2+]Cc2ccccc2)cc1
",1.3213,0.7953798553300001,2.702467075392649
"COc1cc(C)nc(NC(=O)Nc2s/c(=N/S(=O)(=O)c3ccccc3)[nH]c2C)n1
",2.42524,0.56361887014,2.9842615027178065
"CCCCCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
",2.3308,0.346035163593,2.175235515671158
"CCC[C@@]1(C(=O)[O-])CC[NH+](c2ccc3nnnn3n2)C1
",-2.0242,0.7342410591740001,5.194832674395991
"CC1(C)C[C@@H]([NH2+]CC/N=C(\O)c2ncccc2O)c2ccccc2O1
",1.9576,0.44240216072,4.026600677626878
"O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(Br)cc1
",3.4506,0.711957387491,1.9540999902394809
"C[NH+](C)[C@H]1CCC[C@](C#N)(NC2CC2)C1
",0.08788,0.708484902853,4.932786188190617
"CS(=O)(=O)N1CCCN(C(=O)CCCc2cccs2)CC1
",1.5647,0.830705449173,2.1582217169119597
"C[C@H](C(=O)N1CCN(C)CC1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2
",0.6801,0.803609685479,3.932105677211899
"Cc1nsnc1Cn1nnc(C(=O)NC2CCSCC2)c1C
",1.42014,0.916677267921,3.026714565977965
"CS[C@@H]1CCC[C@H](NC(=O)c2cc(C#N)cs2)C1
",3.02378,0.915566647866,3.537121778680678
"CCO[C@@H]1CCCN(C(=O)Nc2ccc(Br)nc2C)C1
",3.18532,0.846163964978,2.9108161190580493
"CC(=O)c1c(C)nc(C)nc1SCCOc1ccc(F)cc1
",3.60624,0.343242469561,2.217275690099745
"CCNC(=O)c1ccc(NC[C@H](O)c2cccc(F)c2)nc1
",2.1159,0.76691348245,2.5264601750043774
"CNC(=O)c1ncccc1[C@H](O)c1ccc(C)cc1
",1.83132,0.886304191516,2.5819749462290726
"COc1ccc(N2C[C@@H](C(=O)N3CCc4ccccc4C3)CC2=O)cc1
",2.633,0.852224983282,2.4574445603830193
"CS[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(C(C)=O)c(C)c1
",3.60322,0.814529571254,3.1406918829352564
"COc1ccc(F)c(NC(=O)C(=O)NCCN(C)c2ccccc2)c1
",2.0254,0.7899582053749999,2.0192053021107093
"CCc1c(C(=O)Nc2cc(Cl)ccc2Cl)cnn1-c1ccc(F)cc1
",5.1329,0.657256139886,2.033605302110708
"CCN(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(Cl)cc1
",3.60614,0.810960529889,1.9097985212445163
"N#Cc1ccc(OC(F)F)c(NCC(=O)N2CCC[C@@H](C(N)=O)C2)c1
",1.29548,0.811143329905,2.8765034709755994
"Cc1nn(C)c(C)c1CCN[C@@H](c1ccc(Cl)c(Cl)c1)C1CC1
",4.62714,0.785299214574,2.8344648219151694
"CN1CC[NH+]([C@H]2CCN(c3cccc(C(F)(F)F)n3)C[C@H]2CCCO)CC1
",0.8981,0.800081768247,4.42675640359561
"COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1Cl
",3.8315,0.7058542966339999,2.8855858693105016
"CCC(CC)n1nccc1C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",1.0396,0.8345496742890001,4.3458014320068745
"O=C(NCc1ccco1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
",2.0234,0.910225628514,2.626194592144941
"Cc1ccccc1Nc1nc([C@@]2(C)C[C@]3(CC(C)(C)OC3=O)C(=O)O2)cs1
",4.06912,0.60956520655,4.182446770061528
"O=C(NC[C@@H](O)c1cccc(C(F)(F)F)c1)c1csc(-c2nc[nH]n2)n1
",2.4104,0.627871789401,3.338645099898298
"[NH3+]CCC[C@H]1CCCN1C(=O)N[C@H]1CCOC1
",-0.0286,0.748020998035,3.86408659230012
"O=C(NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1)[C@H]1C[C@H]2C=C[C@@H]1C2
",4.7004,0.740128051533,4.59456799390513
"CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)[nH]n2)cc1
",3.733,0.585849537583,3.162314494170798
"CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1csc2c1CCCC2
",4.3223,0.6182168484839999,2.6952375866296516
"Cc1ccc([C@@H](C)N[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1
",3.67952,0.8429374581669999,2.8602210220719813
"O=[N+]([O-])[C@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1ccc(Cl)s1
",0.5142,0.35489272755400003,4.252575624834524
"CC[NH+](CC)[C@H](CN[C@@H]1CCCS[C@@H]1C)c1ccccc1
",2.5261,0.804046984372,4.5719859161170415
"COc1ccc(CCNC(=O)N[C@@H]2CCCOc3ccccc32)cc1OC
",3.4594,0.7995762685860001,2.5000456008047163
"COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1
",2.119,0.434149876639,2.3393139595558825
"O=C(Nc1ccccc1Br)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
",3.6296,0.757051690797,2.438110938761396
"C[C@H](O)CCN(C)C(=O)Cc1ccc[nH]1
",0.7865,0.7668666837010001,3.1764406925375344
"CC(C)(C)C(=O)Nc1nc(CC(=O)NCC(F)(F)F)cs1
",2.3487,0.8942355442919999,2.4054335505020994
"C[C@@H](Cc1ccsc1)[NH2+][C@H]1CCOC2(CCC2)C1
",2.3442,0.890135478266,4.939829287469858
"COc1ccc(C[NH+](C)Cc2nc3cc([N+](=O)[O-])ccc3o2)cc1F
",2.0986,0.548083315824,3.628343977425671
"Cc1nc2cc(NC(=O)[C@H]3CC(=O)N(c4cn[nH]c4)C3)ccc2o1
",1.85092,0.7695723088590001,3.0532556073508488
"C[C@](O)(C(=O)N/N=C/c1ccccc1)c1ccccc1
",2.0444,0.6612709170859999,2.5148245343269906
"CCOC(=O)[C@@H]1CC2=C(CCCCC2)C(C#N)=C1[NH3+]
",1.84968,0.7755245493490001,3.9350419999300867
"N#CCC[C@@H](C#N)C[NH2+]C[C@@H]1CN(C2CC2)CCO1
",-0.14344,0.715132555511,4.604434783392769
"C[C@H](NC(=O)c1ccn(CC(=O)[O-])n1)c1ccccc1
",0.124,0.859485014937,2.8465229871899176
"CCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(COC)cc2)[C@H](CC)C1
",1.9335,0.839465292741,3.8469786700412953
"CC(C)(C)OC(=O)NNC(=O)c1ccccc1Br
",2.6186,0.780562110946,1.9331538875303769
"CC(C)(C[NH2+][C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1)NS(C)(=O)=O
",-0.8378,0.625002531899,5.473158780838527
"O=C1CCCC[C@@H]1[C@H]1CCCCN1C(=O)c1ccc(Cl)s1
",4.1555,0.786913443838,3.083639203890165
"Cc1cccc(-n2nc(C(=O)N3CCCCCC3)nc2-c2ccccc2)c1
",4.25892,0.672741123304,2.077270655119424
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H]1CCO[C@@H]1C
",2.8725400000000003,0.8606954489599999,3.1975924287798154
"CCOc1ccc(NC(=O)N[C@H](CO)CC(C)C)cc1Cl
",3.2672,0.711141037807,2.4643580273839163
"CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C[C@@H]2C=CCC2)C1
",4.3444,0.61261841852,3.5088088977602863
"Fc1ccc(-c2nc(CCl)co2)cc1
",3.2195,0.702278361297,2.0981632779998307
"C[C@H](Cc1ccccn1)N(C)Cc1cc2ccccc2o1
",3.8908,0.686561805455,2.6887229839114277
"CCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N
",2.3206,0.576882749839,2.530415412685672
"Cc1cccc2nc([C@H]3NCCc4ccccc43)oc12
",3.37132,0.717949522868,2.893054068396846
"CC[C@@H](NC(=O)NCCC(=O)N1CCCC1)c1cc(F)ccc1F
",2.7276,0.83292975134,2.6220571148634515
"CC[C@H](C)[C@@H](C)[NH+](Cc1ccccc1NC(C)=O)C1CC1
",2.6269,0.7921689297139999,4.15634611854619
"COc1ncnc(N)c1CN1CCCC[C@H]1c1cn[nH]c1
",1.5177,0.894104660833,3.326125001565904
"COCCN(C)C(=O)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1
",2.1249,0.907737482698,2.744520937648547
"Cc1ccc(-c2nnn3c2nc([O-])c2ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc23)cc1
",3.42802,0.384247174625,2.7551887662680365
"Cc1cc2[nH]c(=O)[nH]c2cc1NC(=O)c1ccccc1
",2.41692,0.666475318378,1.9025012204926528
"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)c3ccc4c(c3)CC(=O)N4)n2n1
",4.48274,0.358296352955,2.5935018021330802
"O=C1CCCN1CC[C@@H]1CCC[C@H]1O
",1.1599,0.7465252507160001,3.122136553765517
"O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)c1ccccc1
",3.9862,0.438438339253,2.51402001175917
"CC[NH+](CC)C[C@H]1CCN(CCc2ccccc2Cl)C1
",2.1291,0.812701866495,3.602609959428205
"C[C@@H]([NH2+][C@@H]1CCSc2ccc(Cl)cc21)c1cncc(F)c1
",3.7356,0.9054329214,4.148325357736318
"Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(O)c1)N(c1nc(C)c(C)s1)C3=O
",4.63016,0.490392034542,2.9739133673938127
"Cc1nc(-c2ccccc2)sc1-c1ccc(=O)n(CCNC(=O)/C=C/c2ccccc2)n1
",4.1718199999999985,0.418946317973,2.3956108739095843
"COC(=O)Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@H](C[NH+]5CCCC[C@H]45)[C@@H]32)cc1
",2.5768,0.428809868991,5.503857941437744
"O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccccc1C(=O)[O-]
",2.4859,0.568574871129,3.1999040267344725
"CC(=O)N1CCCN(C(=O)c2cc([C@@H]3CCCN(C(=O)c4cccc(C)c4)C3)no2)CC1
",2.69722,0.732194419282,2.9079287186407403
"Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(C)n1-c1nccs1
",4.24494,0.31522595784400004,2.4841279428372585
"O=C(NC1CCN(C(=O)NC2CCCCCCC2)CC1)c1ccccc1F
",3.8424,0.816594553689,2.0308164943824
"c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCOCC4)c23)c1
",3.0886,0.6602498968020001,2.5761618592739186
"C[C@H](Sc1cc(Cl)ccc1N)c1ccccc1
",4.7755,0.609222220547,2.445102345067607
"Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)N2CCC(C)CC2)n1
",3.30922,0.788480338843,2.8423410434907304
"COC1CCN(CN2C(=O)c3ccccc3C2=O)CC1
",1.3509,0.7892726331350001,2.073148993772005
"COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc5cccc(OC)c5o4)ccc32)cc1
",4.8438,0.395458516769,2.3497331397124044
"CCc1ccc(CCC(=O)N2CC[C@H](C(=O)OC)c3ccccc32)cc1
",3.8751,0.7434988839409999,2.5962246601751198
"COc1ccc(Cl)cc1NC(=O)Nc1ccc(F)cc1F
",4.2708,0.8526321140559999,1.723737784888403
"Cc1noc(C)c1COc1ccc(C(=O)OCc2nc3ccccc3o2)cc1
",4.36864,0.4409749722020001,2.2135836130387307
"Cc1cc(CN2CCN(C(=O)NCCc3ccccn3)CC2)on1
",1.44792,0.907579224945,2.2479407160779314
"Cc1nn(C)c(C)c1[C@@H]1CC(O)=Nc2c1c(=O)[nH]n2C1CCCCC1
",3.15554,0.8655327347890001,3.8213830983047927
"OCCc1cn([C@@H]2CCOC3(CCSCC3)C2)nn1
",1.4302,0.918420862452,4.236701513934664
"Nc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CCC[C@@H]21
",4.9727,0.698539441587,3.2626081481473053
"c1sc(CCN[C@H]2CC[NH+](C3CC3)C2)nc1C1CCCCC1
",2.1425,0.84387657495,4.4515873430116155
"Cc1[nH]ncc1C(=O)N[C@H](c1ccc(F)cc1)C(C)(C)C
",3.37442,0.8922719149799999,2.7382398087604347
"Cc1ccsc1C(=O)NNS(=O)(=O)c1ccc2c(c1)CCCC2
",2.55862,0.830598492448,2.3165892404294546
"CCc1nn(C)cc1CNC(=O)N1CCC[C@H]1CN(C)C(=O)OC(C)(C)C
",2.5234,0.8512040569499999,3.2047588536214477
"CC(=O)N1CCc2[nH]c3cc([C@@H]4CCCC[NH+]4Cc4ccc(Cl)cc4)nn3c(=O)c2C1
",1.8907,0.6568111759040001,4.554289745141637
"C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)N1CCc2sccc2C1
",4.5584,0.583330387359,3.0160587558092145
"COc1ccc([C@H]2C(C#N)=C(N)OC3=CC(C)=NC(=O)[C@@H]32)cc1OC
",2.01268,0.90701624457,3.765560933347011
"CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc2c1=O
",4.4466,0.374586202635,2.84903493517604
"Fc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cc1
",3.9558,0.698059588342,2.1431005512451358
"CSc1ncc(C(=O)Oc2ccc(C)cc2)c(Cl)n1
",3.37952,0.279969098128,2.17464487966385
"CSc1ccc(NC(=O)[C@H](C)Sc2nnnn2C)cc1
",2.0513,0.8562074660850001,2.608228206970137
"CCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)ccc12
",2.88742,0.904287575673,2.0450541264175257
"Cc1nc(NC(=O)[C@@H](C)OCC(F)(F)F)sc1-c1ccccn1
",3.41942,0.883412904806,2.929201085651435
"Cc1ccc(-c2n[nH]cc2CN(C)[C@H](C(N)=O)c2cccc(F)c2)cc1
",3.18262,0.704990996944,3.0572646994768027
"C[NH+](C)C[C@@H](Cc1ccccc1)NC(=O)N[C@@H]1C=C[C@H](CO)C1
",-0.0216,0.549532103761,4.335117749132076
"C/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)c1cc([N+](=O)[O-])cs1
",4.3286,0.376581629724,2.4880710167830764
"CN(C)c1nc(N)nc(C[NH+]2C[C@H](O)[C@H](O)C2)n1
",-3.3599,0.456555970264,5.056771018380083
"CCOc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1S(=O)(=O)N(C)C
",3.14794,0.638319218892,2.244154520543068
"C[C@H]1CN(C(=O)c2ccc(NC(=O)C3CC=CC3)cc2)C[C@H](C)O1
",2.8407,0.862003424686,2.9552441340543467
"CN(C)C(=O)c1ccc(C[NH+](Cc2cc(F)ccc2F)C2CCCC2)[nH]1
",2.5224,0.813380856177,4.056112960804516
"CS(=O)(=O)N1CCC(C(=O)NCCCc2ccc(F)cc2)CC1
",1.5461,0.805181927536,1.914614292204604
"CCOC(=O)N1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(OC)cc4)c(C)oc23)CC1
",3.88202,0.562758570434,2.4752714770384006
"C=CCN(C(=O)C[C@H](C)c1ccc(CC)cc1)[C@H]1CCS(=O)(=O)C1
",2.9443,0.7047863930149999,3.1974034923431165
"COc1cc(C)c([C@H](C)NC(=O)[C@H]2SCCc3ccccc32)cc1OC
",4.22002,0.8207268269779999,3.2376300465781345
"C[C@H]([NH2+][C@H]1CCc2c(O)cccc21)c1nc2c(s1)CCCC2
",3.0394,0.904200175081,4.179588604106288
"CC[C@H](NC(=O)C(=O)c1ccc(OC)cc1)c1c(C)nn(C)c1C
",2.49574,0.651923667935,2.789839306862038
"Cc1cc(C)nc(-n2cc(C(=O)[C@H](C#N)c3ccccn3)c(C(C)C)n2)n1
",3.2876199999999995,0.636639189236,3.3362714942958425
"Cc1ccn([C@@H](C)CC(=O)Nc2cccc(Cl)c2)n1
",3.43472,0.911183199889,2.5916437415846603
"O=C(c1nn(-c2ccc(F)cc2)cc1[O-])N1CCC2(CC1)OCCO2
",1.0641,0.823433561736,3.3374754609421533
"Cc1[nH]c2ccc(C(=O)O[C@H](C)C#N)cc2c1C
",2.8536200000000003,0.817246817608,2.778828073049421
"CCN[C@@H](c1ccc(F)c(F)c1F)[C@@H]1C[NH+](C)CCN1C
",0.5832,0.8086991166399999,4.711841665104894
"C[C@@H](NC[C@@H](O)c1c(Cl)cccc1Cl)c1ccsc1
",4.4391,0.817786338494,3.1025076909883165
"CCCN(CC1CC1)C(=O)Nc1ccc2c(c1)N(C(=O)NCC)CC2
",3.4325,0.812989952331,2.4019921152975208
"C[C@H](Cn1cncn1)NC(=O)NCc1csc(N(C)C)n1
",0.6885,0.8338644165189999,3.135010837374997
"N/C(CCN(Cc1cccnc1)C(=O)N1CCCC1)=N/O
",1.2359,0.373473823153,2.429646697355245
"CCc1nn(C)cc1CNC(=O)N1[C@H](C)CC[C@H]1C
",2.0649,0.91227167009,3.418334290296121
"CCc1nn(C)cc1NC(=O)Cc1n[nH]c2ccccc12
",2.04,0.772654849825,2.583339005047554
"CN(C[C@@H]1CC[NH+](C)C1)C(=O)c1cnc([C@@H]2CCCO2)s1
",0.6012,0.90249241497,4.809828223809348
"O=C(c1cc2ccccc2o1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
",3.0862,0.635164884739,2.9379383768670984
"C[C@@H]1CCOCCN1C(=O)NCc1cccnc1OCC(F)(F)F
",2.3431,0.909090058529,2.9703230161263683
"C[C@@H](CNC(=O)NCc1cccc(CN2CCCC2=O)c1)c1ccsc1
",3.4734,0.765706644015,2.790721483459942
"CCN(CC)c1ccc(C(=O)NNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
",2.7551400000000004,0.535320135909,2.2969008828074635
"COC(=O)c1ccc(CN[C@@H](c2cccs2)C(C)(C)C)cc1F
",4.5508,0.7788867819040001,2.7455065801569294
"CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)[nH+]c2c1CC[NH+](C)C2
",0.5240199999999999,0.7486272116670001,4.757028737075307
"COc1cccc2cc(C[NH+]3CCC[C@@H](c4cn[nH]c4)C3)oc12
",2.127,0.7787020928489999,4.479512641499701
"Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc4ccccc34)nn2)s1
",5.1009400000000005,0.448446112153,2.331817801072919
"CCc1ccc(C(=O)N2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1
",1.6838,0.902073367194,3.1676430805795843
"Cc1cc(CN2CCOCC2)oc1C(=O)N1CCC(c2ccncc2)CC1
",2.83502,0.823645595861,2.480786137105792
"Cc1ccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
",3.40322,0.667842014812,2.2118442310531954
"Cc1nc(CN(CCO)Cc2cc(Br)ccc2F)cs1
",3.34762,0.843555495186,2.3648059052815458
"CC(C)C(=O)C[C@@H](C1=C([O-])c2ccccc2C1=O)c1ccccc1
",3.3533,0.8330453174670001,3.1625572296740154
"COCc1ccc(CNC(=O)N[C@@H](CO)c2ccc(Cl)cc2)cc1
",3.0192,0.7122018282770001,2.3795657391627696
"[NH3+][C@@H]1CCC[C@@H](Oc2nnnn2-c2ccccc2)C1
",0.5942,0.8921918326170001,3.767082768740753
"C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CC[C@H](Nc2ccccc2)C1
",2.9096,0.7680404737540001,2.645241688306271
"Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)cc1
",4.40652,0.8367813890960001,1.6728428283406025
"CCCN(Cc1ccccc1)C(=O)c1ccc2c([O-])n(C)c(=S)nc2c1
",3.42879,0.635837493037,2.634978066913608
"COc1cccc2cc(C(=O)NC[C@@](C)(O)CCSC)oc12
",2.6753,0.8162085711239999,2.9768582061641222
"Cc1c(Cl)cccc1NC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
",3.21782,0.712832179524,3.2974970208112677
"C[C@@H](O)C[C@@H]1CCCN1C(=O)[C@@H]1CCOC1
",0.7848,0.787783535718,3.4465238479562794
"CC[C@@H](C)NC(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
",3.0616,0.911645218254,3.1086439278604
"C[C@H]1CC[C@@H](C)N(C(=O)c2ccc([O-])nn2)C1
",0.8108,0.732350533946,3.7459981391119714
"CC(C)(C#CC#CC(C)(C)OCCC#N)OCCC#N
",2.41096,0.549952794791,3.8054388723145154
"C[C@@H](c1ccc(Br)cc1)[NH+](C)C
",1.6546,0.79266414083,3.777350401557965
"c1ccn2cc(CN3CCN(Cc4cn5ccccc5[nH+]4)CC3)[nH+]c2c1
",1.138,0.56217033092,4.177344282363069
"CC(C)c1cc(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)on1
",2.8454,0.83280650809,2.305298014732076
"COc1cc(Cl)c(C)cc1NC(=O)CS(=O)(=O)c1ccccc1F
",3.20852,0.8622651176620001,2.089842744818421
"Nc1ncc([N+](=O)[O-])cc1F
",0.7111,0.488655267386,2.502952590939138
"CC(C)(C)N(C[C@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1cccs1
",0.3261,0.8945257486879999,4.153555392705014
"CN(Cc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
",4.0378,0.6358059666529999,1.9153179129742188
"O=c1oc2ccccc2n1C[NH+]1CCC(c2nnc3ccccn23)CC1
",1.0572,0.607918298511,3.514854464488636
"C[C@]12CC[C@H](C[C@@H]1C(=O)NCc1ccco1)[C@]1(C2)NC(=O)c2ccccc2N1
",3.2739,0.751494648027,5.2266609058984335
"Cc1nc(-c2cccs2)sc1C(=O)N1CCC(C)(C)C1
",4.05212,0.8077029105410001,2.489337223962867
"Cc1sc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
",3.09372,0.633303917336,2.219221961838024
"CCOc1ccc(C2=CCN(C(=O)N[C@@H](c3ncc(C)s3)C3CC3)CC2)cc1
",4.80022,0.7282079557100001,3.1581342694281758
"CCOC(=O)C1=C(Cn2ccnc2)NC(=O)N[C@H]1c1cccs1
",1.8159,0.8236262533650001,3.104165920816269
"CC(C)C[C@@H]1CCC[NH+](C2CCN(C(N)=O)CC2)C1
",0.8705,0.7960378553919999,4.630773003034761
"NC(=O)CCOc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1
",3.4999,0.815246769218,1.8023306383584499
"C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
",3.1355,0.567585140771,3.787206984011601
"C[C@H]1CC([NH2+][C@@H]2C[C@H](C)Sc3ccccc32)C[C@H](C)O1
",3.1314,0.8939560873289999,4.726829728520661
"CC1=NN(CCNc2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
",1.3951,0.7207932202930001,2.8448832843076333
"O=C(Cc1ccccc1)OCCN1CCN(C(=O)c2cccc(O)c2)CC1
",1.9359,0.793905163416,1.9457017014829925
"CC1=C2[C@H](c3ccccc3Br)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
",1.5411,0.8007706284289999,4.310245562863239
"CCOc1nnc(CN2CCCC[C@@H]2Cn2cc(C)cn2)s1
",2.49642,0.817110137387,3.2569514281061154
"Cn1cc(C[NH+]2CC[C@H](CNC(=O)c3coc4ccccc34)C2)cn1
",1.0011,0.739203908634,4.195816598349071
"Cc1cccc(OCC[NH+](C)CCn2c(=O)oc3cccnc32)c1
",0.8916200000000001,0.710382397094,3.684923165879277
"CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)c1cnccn1
",1.9837,0.8577808376389999,3.644297983731013
"Cc1ccc(C(=O)NCCc2ccncc2)cc1
",2.36252,0.8917713632240001,1.5611130591280098
"CC(C)Oc1ccc(NC(=O)C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1
",3.0609,0.856534029344,2.89292626075118
"CN(Cc1nccn1C(F)F)Cn1nnc2ccccc2c1=O
",1.4726,0.719021255711,2.6411707788909933
"Cc1ccc(C(=O)N2[C@H](C(=O)NCC(C)C)COC23CCN(C(=O)c2ccccc2C)CC3)cc1
",3.54914,0.69747601884,3.3928366881445284
"Cc1nn(C)c(C)c1CNC1=[NH+]C2(CCC(C)CC2)CS1
",1.25884,0.8745332207250001,4.2909534710125445
"CCOc1cccc(CNC(=O)N2CCN(C(=O)CCC(C)C)CC2)c1
",2.8753,0.805930707217,2.02162379926345
"N/C(=N/O)[C@@H]1CN(S(=O)(=O)C(F)F)CCO1
",-1.014,0.306972494563,3.713426271542416
"COc1ccc(/C=N/O)c2ccccc12
",2.6565,0.459070724921,1.990229004313754
"COC(=O)[C@]1(F)CCN(C(=O)c2csc(-c3cnn(C)c3)n2)C1
",1.2708,0.796999353204,3.3436914015855006
"CO[C@@H](C[NH3+])c1ccc2ccccc2c1
",1.7692,0.814707835659,3.0411066727286427
"CC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CC[C@H](C)C3
",3.1894,0.628573884866,3.2416358637216742
"O[C@@H](c1occc1Br)[C@H]1CSCCS1
",2.9241,0.901296512161,4.3630600153039785
"CCn1c(-c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)nc2ccccc21
",5.1425,0.459505039165,2.4936015076616904
"CCOc1ccccc1CN1C(=O)c2cc3oc(C)cc3n2C[C@]1(C)C(=O)NC1CCCCCC1
",5.195119999999998,0.476882659468,3.232728672170226
"CCCS(=O)(=O)[C@H](C)C(=O)NC1CCC([NH+]2CCCCC2)CC1
",0.6959,0.757498295185,4.2695772188931915
"COc1ccc(C[NH2+]Cc2ccc(-n3ccnc3C)c(F)c2)cc1OC
",2.60062,0.7060356909759999,2.9966307368649083
"CCOc1cc(NC(=O)N(C)C[C@@H]2CCOC2)ccc1C
",2.89392,0.900183100089,2.5999039273358817
"CC1=C(C(=O)N[C@@H]2CCCc3ccccc32)C(=O)OC1(C)C
",2.8321,0.6699783903859999,3.010009530249873
"CC1CC(NC(=O)CSCc2cccc(Cl)c2)C1
",3.4879,0.876335869146,2.0823212721457622
"Cc1nc2ccc(NC(=O)c3cc(C)n(-c4ccccn4)c3C)cc2o1
",4.19106,0.579773864243,2.3088473688815405
"[NH3+]C1CCN(CC(=O)c2ccc(Cl)cc2)CC1
",1.229,0.833956019572,2.5870242741482485
"Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
",4.4527199999999985,0.346890335148,1.998445477196096
"COCCCN1CNC([S-])=[NH+]C1
",-2.1734,0.413642491649,4.536005814801502
"CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
",4.8156,0.753498215339,2.661346259013156
"O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCO[C@@H](c2ccc(F)c(F)c2)C1
",2.2468,0.612776922818,3.5681932196599666
"CC(=O)NCc1ccc(C(=O)N2CCC[C@H]2c2cnn(C)c2)o1
",1.6265,0.937339172376,2.9129547965559137
"COC[C@@H](N)c1ccncn1
",0.1228,0.68743410936,3.0582413724771342
"CCS[C@@H]1CC[C@H](NC(=O)N(C)CC[NH+]2CCCC2)C1
",0.9807,0.778161169367,4.859738747270486
"O=C(CCOCc1ccccc1)Nc1ccc(Cl)cc1Cl
",4.5388,0.757651360741,1.6884805435090942
"CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(Cl)cc3c2=O)cc1
",5.2261,0.384289400056,2.1429750404353403
"Cc1ccc([C@@H](NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c2ccccc2)cc1
",3.4553199999999995,0.7321337697020001,3.074084825739699
"COc1ccc(/C=C(/CBr)C(C)C)c(Cl)c1OC
",4.7915,0.6894564486220001,2.7596510029149925
"O=C(Nc1cccs1)N[C@@H]1CC(=O)N(CC2CCCCC2)C1
",3.0508,0.8848782213590001,2.9380615242599633
"CC[C@@H](C)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O
",2.7659,0.726436952503,3.058643141632931
"C[C@H](CCc1ccccc1F)C(=O)N1CCN(CC(N)=O)CC1
",1.0239,0.862488319535,2.568047170816269
"Cc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2cc4nc(C)cc(C)n4n2)O3)nc1
",3.45006,0.542477096734,3.0618218134154453
"CCN(CC)C(=O)C1=C2c3ccccc3CC[C@H]2SC1=N
",3.3474699999999995,0.912835207755,3.422663510125973
"O=C1NCC[NH+](CCc2ccccc2)[C@@H]1CC(=O)N1CCCCO1
",-0.4435,0.7975566398749999,4.360853662173287
"O=C(CSC(=S)N1CCCC1)NCc1ccc2c(c1)OCO2
",2.1454,0.8521902207809999,2.288609414879064
"Cc1c(Cl)cccc1NC(=O)N(CC[NH+](C)C)Cc1cccnc1
",2.22202,0.843706519706,2.9482888315445517
"C[C@@H]([NH3+])c1cccc(Oc2cc(Br)ccc2Cl)c1
",4.1977,0.865494864712,2.9651492661420424
"CCc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccnc4)=NN32)cc1
",4.8863,0.642449234093,3.073006737603708
"CN(CC1CC[NH2+]CC1)C[C@H](C#N)c1ccccc1
",1.19898,0.872755159562,4.002134951506814
"C[C@@]1(COC(=O)c2cccc(C#N)c2)CCCO1
",2.28418,0.767855673729,2.9458651032461156
"COc1ccc(C)cc1Nc1c([N+](=O)[O-])nn(-c2ccccc2C)[n+]1[O-]
",2.78294,0.32418376494,2.863127566386739
"Cc1ccc(-c2nc(C[NH2+]C3CCN(c4cccc(C)[nH+]4)CC3)co2)cc1
",2.50494,0.755756481923,3.9552315119840777
"COc1cccc([C@@H]([NH3+])C[S@@](=O)c2cccc(F)c2)c1
",1.9251,0.921166735924,3.5811927524758036
"CCCc1noc(CNc2cc(C(=O)NC3CC3)ccc2C)n1
",2.83482,0.815481089317,2.196334329186852
"O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1F
",3.2347,0.5333627293600001,2.501421219876338
"Cc1nc2nc(SCc3nc(-c4ccsc4)no3)nn2c(C)c1CC(=O)[O-]
",1.43734,0.446017309096,3.1439057820178427
"C[C@@H](CC#N)Sc1ccccc1NC(=O)NC[C@H]1Cc2ccccc2O1
",4.20608,0.720614529353,3.1862903036908854
"CNC(=O)c1ccc(Cl)c(NC(=O)N[C@@H](C)C(C)C)c1
",2.8656,0.7935011944120001,2.387571551361594
"Cc1cccc(C)c1NC(=O)[C@@H](C)O/N=C/C(=O)Nc1ccc(F)cc1
",3.4106400000000003,0.60170563068,2.7107614065368644
"CC[C@@H](C)N(C)C(=O)NCCOc1ccccc1
",2.5053,0.787163549329,2.3480234199881966
"C[NH+](C)[C@H]1CCN(C(=O)C(=O)c2ccccc2)C[C@H]1CCC(=O)[O-]
",-1.239,0.550655899068,4.257165030804655
"COc1ccccc1N1CC2=C(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=O)N2C
",2.6004,0.6321793129659999,2.972991924064516
"COc1ccc(N[C@H]2NC(=O)/C(=C\C=C\c3ccco3)S2)cc1
",3.444,0.805973843459,3.3045177003799893
"CS(=O)(=O)N1CCC[C@@H](CNc2ccccc2CCl)C1
",2.5089,0.848087271532,2.6814249102668395
"O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(N2CCCCCC2)cc1
",2.5597,0.845983014179,1.946520365175484
"COc1ccc(-c2noc(CN3C[C@@]4(CCOC4)CCC3=O)n2)cc1OC
",2.2829,0.795979987407,3.4856155356294014
"O=C(C1CC=CC1)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.4457,0.471509802326,2.450918224541235
"CCCN[C@H]1[C@H]([NH+](CCC)C2CC2)CCC1(C)C
",2.0005,0.7129732191979999,5.102338993262343
"CC(C)CCCOCC[C@@H]1CCC[C@@H]1O
",2.9903,0.653451016537,3.0625262846794934
"C=CCOc1c(C[NH+](C)[C@@H]2CCCc3nc(C)sc32)c(C)nn1C
",2.1505400000000003,0.817420905297,4.680573370226426
"CCC(CC)NC(=O)c1ccc(NC(C)=O)cc1
",2.5634,0.839189501024,1.698738502914992
"COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H](O)c2ccccc2)cc1
",4.5118,0.396045419142,3.1125672686249435
"Nc1ccc(Br)c(N)c1Br
",2.376,0.708485721323,2.6927634495157498
"C[C@H]1C[C@H]([NH3+])CN(Cc2ccc(Cl)c(F)c2)C1
",1.9314,0.8675175357260001,3.573313032728993
"CNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
",2.8264,0.741578633862,1.8343736672046018
"Cn1c(C(=O)[O-])c(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc21
",3.5153,0.52546359856,2.335274032738191
"Cc1ccc2c(n1)C(C)(C)CC2
",2.61382,0.567978742866,2.6349849180511957
"COc1ccc(N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1
",3.6179,0.689200357444,1.9290309277581787
"C[C@H]1CO[C@H](CO)CN1Cc1cc(Cl)cc(Cl)c1O
",2.2806,0.901134411286,3.346038728165944
"Fc1cccnc1CN[C@@H]1CCOc2c(Br)cccc21
",3.5966,0.906098655963,2.9767880970800267
"CCOC(=O)c1ccc(N2C(=O)[C@@H](C)S(=O)(=O)[C@H]2c2ccccc2)cc1
",2.712,0.766391070667,3.186810842152425
"C[C@H]([NH2+]C1C[C@@H](C)O[C@H](C)C1)c1ccc(N2CCCCC2)c(F)c1
",3.3964,0.895539809069,4.079652294245026
"Cc1oc(CO)cc1S(=O)(=O)N(C)C[C@@H]1CCC[NH+]1C
",-0.62208,0.7920820726119999,4.6114118916699445
"Cc1ccc(S(=O)(=O)N/N=C/c2ccc(F)cc2)cc1
",2.44652,0.6945790367739999,1.869234751435396
"CCCc1c(C(=O)NC2CCN(C(=O)OCC)CC2)cnn1-c1ccccc1
",3.1755,0.81798990141,2.229874275431893
"CCCOc1ccc(OC(=O)Cn2c(=O)[nH]c3ccccc32)cc1
",2.724,0.555508882129,2.047638155160588
"Cc1sc(CNC(=O)NC[C@@H]2COCCO2)nc1-c1ccc(Cl)cc1
",2.98652,0.826271524248,2.9154196917113846
"C[C@H]1CN(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C[C@@H](C)O1
",2.8726,0.7497048260250001,3.0278289814455643
"CC(C)[C@@H](NC(=O)Cc1csc(Cc2ccccn2)n1)c1cccs1
",4.2464,0.648252554404,2.9021735378652327
"O=C1CN(C(=O)CCOc2ccccc2-c2ccccc2)CCN1
",2.0809,0.919873809508,2.008629727066941
"c1csc(C[NH2+]C2CC2)n1
",0.3689,0.685994671865,4.294853982060129
"C#CCOc1ccc(CN2CC[S@](=O)C(C)(C)C2)cc1
",2.0415,0.7989290288240001,3.3901872729042024
"Cc1cccc2sc(NC(=O)CS(=O)(=O)CCCc3ccccc3)nc12
",3.59082,0.654308513523,2.196588741022913
"COc1ccc(CC[C@H](C)NC(=O)Nc2cccnc2-n2cccn2)cc1
",3.4187,0.6584809332320001,2.643271636307676
"Cc1cc(C)n(CC2CC[NH+](Cc3c[nH]nc3-c3cccc(Cl)c3)CC2)n1
",3.03854,0.702008422503,3.784586316867608
"O=C(Cc1cccs1)NN/C=C1\C=CC(=O)C(O)=C1
",1.3761,0.7336546446269999,2.657728430704005
"COc1cccc([C@@H](C(=O)[O-])N2CCOCC2)c1OC
",-0.173,0.769423235952,3.0411702399371703
"O=C1C=C(Cc2ccc(F)cc2)C(=O)c2ccccc21
",3.3738,0.818670605521,2.0593101273752428
"O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1cccc(F)c1
",4.4947,0.518003685004,2.070550000297869
"CCOCc1cccc(NC(=O)[C@H](C)n2nnc(-c3ccccc3)n2)c1
",3.0763,0.6987578453319999,2.5805479449984046
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1cc(C#N)cs1
",0.93798,0.852079095208,5.102044839063889
"C[C@@H](CC(=O)N(C)C)[NH2+][C@H](C)CCC1CCCC1
",1.7755,0.744870675969,4.041503254347868
"O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccc1O
",4.0269,0.648308995827,2.3218290050475545
"CC[C@@H](c1ccccc1)S(=O)(=O)Cc1ccc(Cl)cc1
",4.4061,0.784804882099,2.515461448728379
"CC[NH2+][C@H](C)c1cccc(Oc2ccc(SC)cc2)c1
",3.8451,0.791397446335,3.2564148177278005
"Cc1ccc(NC(=O)NCCC(C)C)cc1S(C)(=O)=O
",2.56612,0.8750194749510001,1.9830525152753269
"Cc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)o1
",2.45352,0.72933410941,2.1983090037430646
"C[NH2+]C[C@H](Cc1cccc(C)c1)Cc1cccc(O)c1
",2.29522,0.831483736171,3.2247095545699067
"C[C@H]1CC[C@H]([NH+](C)C2(CO)CCSCC2)C1
",0.9478,0.783787830564,5.254271540263972
"CC[C@H](C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1)n1cccn1
",0.319,0.779428609839,2.9883444721944445
"N#CCNC(=O)Sc1cccc2cccnc12
",2.56008,0.648570982024,2.634052453112142
"C[C@]1([C@H](O)Cc2ccnc3ccccc23)CCCO1
",2.7073,0.914731849714,3.3662294220874056
"Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N[C@@H](C#N)C(C)(C)C)c1
",3.33914,0.800142695058,3.1091558570863165
"Cc1cccc(C2=CCN(C(=O)/C=C3/CC(=O)N(C)N3)CC2)c1
",1.86132,0.853861067456,3.096219299601053
"O=C(NCc1ccc(Cl)cc1)c1csc(Nc2ccc(F)c(F)c2)n1
",4.7483,0.642629563315,2.012698473446413
"COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c2ccccc2)cc1
",3.8567,0.483984782289,3.0726697354903774
"CCOC[C@H]1CCC[NH+](CCc2nc(-c3cccc(Cl)c3)no2)C1
",2.2639,0.833657534461,4.1327026731622984
"COC[C@@H]1CCC[NH+](Cc2ccccc2OCc2cccnc2)C1
",2.1019,0.849325180142,3.906925505541187
"Cc1cccc(NC(=O)N2CCC[C@@H]2c2cc(C)no2)c1
",3.66044,0.8912018841760001,2.617176691351529
"CC(C)[C@H]([NH2+][C@@H](C)c1ccccc1Br)c1nc(C2CC2)no1
",3.7312,0.824485313972,4.055016595121423
"Cc1cccc([C@H](C)Sc2nnc(N(C)C)s2)c1
",3.76582,0.7732890081329999,2.8283464969112746
"O=[N+]([O-])c1ccc(N/N=C\c2cccc(O)c2)cc1
",2.7464,0.497832640645,2.019418174293748
"CN(C)c1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
",3.7822,0.7458123746430001,2.205963788418906
"COCCn1cc(NC(=O)NC2(c3ccc(F)cc3F)CCCC2)cn1
",3.3987,0.8091001884960001,2.6290303210644925
"Cc1ccc(CSCC(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)cc1
",1.03902,0.8082993270890001,3.613737717579864
"CCc1nc(CCN/C(NC(C)C)=[NH+]\C)cs1
",-0.098,0.5243632725890001,3.453302261054959
"CN[C@@H](Cc1ccc[nH+]c1N)C1([NH+](C)C)CCCCCC1
",0.4509,0.704780713406,5.045594670491033
"COCC[NH+](C1C[C@@H](C)C[C@H](C)C1)[C@@H](C)C(N)=O
",0.2162,0.732520147922,5.006468124303326
"CC(=O)c1cccc(-n2c3c(c(SCc4ccccc4F)nc2=O)CCC3)c1
",4.3552,0.351234694231,2.4344321600472782
"CC(C)Cc1nnc(NC(=O)Nc2cnn(C)c2)s1
",2.1141,0.901459730314,2.425850685179089
"CCC1(c2nnc3n2CC[NH2+]C3)CCCC1
",0.5769,0.8088839714370001,4.212645693024273
"CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(/N=C\c3cccc([N+](=O)[O-])c3)C(=N)S2)cc1
",3.23497,0.378202012331,3.2191977559541165
"CCCS(=O)(=O)NCCN1CCN(C(=O)c2ccsc2)CC1
",0.8353,0.807457088688,2.3161603298914724
"C[C@@H]1CC([NH+]2CCCN(C(=O)c3ccncc3)CC2)C[C@@H](C)C1
",1.6371,0.90818546833,4.424559900826537
"CS(=O)(=O)c1ccc(-n2nnc(C(=O)[O-])c2-c2ccc(Cl)cc2)cc1
",1.3547,0.687666252802,2.48412414587564
"Cc1c[nH+]ccc1N1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1
",1.5623200000000002,0.90154272973,3.614993491557108
"CO[C@@H]1CC[C@H]2OCCN(Cc3sc(N(C)C)nc3C)[C@H]2C1
",2.28582,0.8505509984209999,3.876218084633415
"Cc1nc(C)c(CC(=O)N[C@H]2CCCc3c2cnn3-c2ccccc2F)s1
",3.82104,0.720882326865,3.019598063726411
"C[C@H]1CCN(C(=O)Nc2ccccc2-c2ccncc2)[C@@H](C)C1
",4.4009,0.855218073444,2.829349622166093
"COc1ccc(CC(=O)N2NC(=O)SC=C2c2ccccc2)cc1
",3.4363,0.90691718945,2.5921150782375086
"C[C@@H](CCNC(=O)[C@H](C)n1nnc(-c2ccccc2)n1)c1ccccc1
",3.2111,0.6999643504559999,2.8801223036908863
"CC(C)(C)c1n[nH]c(C(=O)NCCSc2ccccc2)n1
",2.6243,0.655767967699,2.5163114170423384
"C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O
",5.0593,0.401218787018,2.5058083391665504
"C[C@H](/C([O-])=N/S(=O)(=O)c1cnn(C)c1)c1cccc(F)c1
",0.8104,0.627375581883,3.4360883917563863
"O=C1C[C@H](C(=O)Nc2ccccc2Cl)[C@H]2C(=O)N=C(SCCc3ccccc3)N=C2N1
",3.3014,0.7108165702629999,3.640334688961861
"Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCCO4)n2)c1
",4.36982,0.410194486015,2.6484938494193475
"C[C@@H](CN(C)C(=O)NNC(=O)c1ccc(C#N)cc1)c1ccccc1
",2.64818,0.8388224518680001,2.6375962851179797
"COC(=O)[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)c1ccccc1
",1.1468,0.869969076128,2.7809307762321644
"CCn1cnnc1CNC(=O)c1cc[n+]([O-])cc1
",-0.1386,0.6205198769770001,2.696929453141236
"C[C@](O)([C@@H]1CCCC[NH2+]1)C(F)(F)F
",0.4156,0.642486457529,4.9954999488514344
"C[C@@H](O)C[C@@H](C)CNC(=O)[C@@H](C)n1c(=O)oc2ccccc21
",1.6787,0.857036285514,3.3718779605639364
"Cn1ncc2c1CCC[C@H]2[NH2+]CC(C)(C)N1CCS(=O)CC1
",0.2038,0.8820646563869999,4.541665137783537
"Cc1ccc(-n2c(SCC(=O)[O-])nnc2-c2ccccc2)cc1
",2.08472,0.6749342375990001,2.247397814931876
"CC(C)(C)C(=O)NCCC(=O)NCC1(c2ccc3c(c2)OCO3)CC1
",2.1155,0.8303181694349999,2.451838527146542
"Cc1nc(C[NH+](C)[C@@H](C)CS(C)(=O)=O)oc1C
",-0.26076,0.820017528214,4.617148459004842
"COc1ccc(NC(=O)c2ccc3oc(=O)n(Cc4ccccc4)c3c2)cc1
",3.9037,0.555934489033,1.8947032711583882
"C[C@H](Cc1ccccn1)[NH+]1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1
",0.0662,0.606757103855,4.525650054318882
"C[C@@H](OC[C@H](O)CN1C(=O)N[C@](C)(C2CC2)C1=O)c1ccc(Cl)cc1
",2.499,0.7257537619159999,3.4055044368388883
"CSC[C@H](C)NC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1
",1.0759999999999998,0.8230327635,3.081231942970289
"CCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S
",4.096419999999998,0.490991705554,3.4975020062017155
"COc1ccc(C[C@H](C)CNC(=O)[C@@H](O)c2ccccc2)cc1
",2.7236,0.822102670112,2.6143770132365614
"C[C@@H]1C[C@H](N(C)Cc2csc(Br)c2)C(=O)O1
",2.6464,0.8013047882269999,3.664521960904228
"Cc1ccc(-c2n[nH]c(SCc3noc(Cc4ccccc4)n3)n2)cc1
",4.04622,0.501768707257,2.399442476476649
"CCSc1ccccc1C(=O)N1c2ccccc2C[C@H]1C(N)=O
",2.8554,0.872378027748,2.6600792935973345
"COc1cccc(-c2noc(-c3cccnc3)n2)c1
",2.8072,0.713239598688,1.8907511413267173
"CCN(C[C@H]1CCC(C)(C)[C@@H]1[NH3+])c1ccc(F)cc1
",2.6987,0.887356592571,3.748908550651151
"CN(CCc1ccccn1)C(=O)C(=O)Nc1ccccc1-c1ccccc1
",3.3882,0.696563232918,2.0832969677551816
"CC(C)(C)N(Cc1[nH]nc([O-])[nH+]1)Cc1ccccc1Br
",1.8606,0.930450341943,3.775699851335494
"C[C@H](NC(=O)N(C)[C@H](C)c1ccccn1)c1cccc(-n2ccnc2)c1
",3.7309,0.741444041763,3.164857255873838
"CC[C@@H](COC)NC(=O)N1CCOC[C@@H]1C1CC1
",1.2318,0.814319336569,3.340185163296063
"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cc(-c3ccccc3)[nH]n2)CC1
",2.3769,0.939893799259,3.020693002832628
"Cc1cccc2[nH+]c(CNC(=O)C[C@H](C)NC(=O)C3CCCC3)cn12
",1.76302,0.844610139359,3.745098619122004
"CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CC1CCCCC1
",2.9134,0.933987700759,2.5580706099340085
"CC(C)Oc1cccc(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1
",2.6288,0.8057154775390001,3.05208467916641
"CCN(CC)C(=O)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1
",1.4976,0.869059079091,3.4407438595122954
"CN(C[C@@H]1CC[NH+](C)C1)C(=O)NCC(C)(C)NC(=O)OC(C)(C)C
",0.4657,0.69311740678,4.39216113470076
"CCNc1c(NS(=O)(=O)c2ccc3c(c2)CCC3)c(=O)oc2ccccc12
",3.5143,0.642302228659,2.3867944933065535
"CSc1ncc(C(=O)N2CCC(COc3ccccn3)CC2)cn1
",2.5247,0.612257168494,2.403660496297711
"C[NH+](C)C1(C[NH2+][C@H]2CCN(CC(F)(F)F)C2)CCOCC1
",-1.1199,0.71009737068,5.042979317346224
"Cc1nnc(CNC(=O)Nc2ccc(Br)cc2C(C)C)n1C
",3.33112,0.856174270297,2.3273933571867573
"Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
",3.50062,0.876481060257,2.6397462590131564
"C[C@@H](C[NH+]1CCCCC1)NC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
",0.1423,0.706367729472,4.602560411376881
"O=C([C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1
",4.0806,0.364305511518,2.7593117337917263
"C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]1CCCC[C@@H]1[NH3+]
",0.3283,0.764554351088,4.4609817801519664
"CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncnc(-n3cccn3)c2N)C1
",2.0559,0.86639095465,3.0642902000036742
"C[C@@H]1CCCC[C@H]1NC(=O)CNc1ccccc1CC(=O)N(C)C
",2.4241,0.841422828066,2.86794443796466
"COCC[NH+]1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1
",2.2057,0.914739180518,3.5927882230312385
"Nc1cnccc1[S@@](=O)[C@@H]1CCO[C@]2(CCSC2)C1
",1.8261,0.90821999937,4.980899415023852
"COC(C)(C)CNC(=O)NCCc1csc(C(C)C)n1
",2.5332,0.811645618615,2.638618359494002
"CN(C)C(=O)c1cncc(N2CCC[C@H]([NH+](C)Cc3ccccc3)C2)n1
",0.8621,0.878930555114,3.969670561487144
"CCN(Cc1cn2c(C)cccc2[nH+]1)C[C@H](O)c1ccc(C)cc1
",2.92574,0.750713488847,3.7647370061310967
"C[C@H](O)CC(C)(C)CNC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.1483,0.5760012013100001,4.643206407476889
"Cc1cnn(C[C@H]2CCCN2C(=O)Cn2c(C)nc3ccccc32)c1
",2.54084,0.733725826132,2.8557312301729247
"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccnc(C)n1)CC2
",3.65162,0.656802904756,2.916588115582021
"Cc1csc(CN(C)C(=O)N[C@H](c2nccs2)C2CC2)n1
",3.20072,0.905680725058,3.2066095335940314
"CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccccc12
",1.65658,0.631386421208,3.826674100423388
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)NCCCC(C)C)C1
",3.0434,0.5987422764670001,2.9453909652638735
"O=Cc1cccc(-c2cc(F)ccc2C(=O)[O-])c1
",1.6687,0.7766178988169999,2.4669148106073
"Nc1ccc(N2CCSC2=O)nc1
",1.337,0.7422781001090001,2.786369063938139
"Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@H](C(F)(F)F)C3)c2)c1
",4.2103199999999985,0.7649357647570001,2.612784146286737
"Nc1nc(CC(=O)NC2(CC(=O)[O-])CCC2)cs1
",-0.5533,0.7745967956119999,3.1358449393357137
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
",3.0541,0.8288018698819999,3.852859328177873
"C[C@@H]1C[C@@H](C)C[NH+](CCC(=O)N(C)CCC#N)C1
",0.30938000000000004,0.783062129524,4.729156943515843
"CCC[NH+](CC1CC1)C[C@@](C)([NH3+])CC
",0.1019,0.5999650365420001,5.636008975802939
"CC1(C)COC(c2cc(C(C)(C)C)cs2)=N1
",3.6010000000000004,0.712627637115,3.2185652910907288
"CCNc1nccc(-c2ccc(SC(F)F)cc2)n1
",3.8901,0.816172247003,2.267779712755285
"CCN(C)S(=O)(=O)N(Cc1ccc(OC)cc1)C1CC1
",1.8561,0.7768218378499999,2.268446564622208
"C=C(Cl)COC(=O)c1cccc(Nc2ncccn2)c1
",3.1295,0.845462500825,2.1932898844602637
"COc1ccc(Cl)cc1Nc1c(C(=O)N2CCSCC2)cnc2ccccc12
",4.8294,0.634464112675,2.3026690831242007
"Cc1csc(-c2ccc(C(=O)Nc3nonc3C)cc2)n1
",3.06224,0.7942162195550001,2.2808628512014
"CCC1=C(C(=O)OC)[C@@H](c2cccnc2)C(C#N)=C(N)O1
",1.72638,0.8555957839839999,3.0804039857812366
"Cc1n[nH]c2cc(NC(=O)CCc3nc(-c4ccsc4)no3)ccc12
",3.55412,0.55806692001,2.529594123426378
"O=C([C@@H]1CCCN(c2ccc(-c3ccco3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.3206,0.525783047122,2.9661418861839337
"CN(C)C(=O)c1cc(N(CC(=O)[O-])CC(F)(F)F)ccn1
",-0.098,0.782510431361,3.083419284767833
"O=C(NCCc1nc2ccccc2c(=O)[nH]1)C1(c2ccccc2F)CC1
",2.4527,0.741087919658,2.3613673273014992
"CC1(N2C[C@H]3CCC[NH+]3C[C@@H]2c2ccccc2)CCCC1
",2.4233,0.876716025828,4.651933385099671
"Cc1nn(C)c2[nH]nc(NC(=O)Cc3cc(-c4ccccc4)on3)c12
",2.44102,0.595675169541,2.6922608515612585
"CC[NH+]1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1
",0.5751,0.7777151747859999,3.128176320473536
"COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OC(=O)c1ccccc1Cl
",4.0373,0.25950341252500003,2.0695891458603626
"CC[C@H](O)C[C@@H](Cc1ccccc1OC)C(=O)[O-]
",0.7648,0.789563761392,3.2701396750700025
"C[NH+](C)[C@H]1CC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C2CCCC2)C1
",0.3494,0.8023012079080001,4.0017492284220175
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C[NH2+]CCCO
",2.29872,0.7883507710809999,3.2618694433035027
"CCOC[C@H]1CC[NH+](CC(=O)N(CC)C2CC2)C1
",-0.0614,0.712074555499,4.610987932526832
"COc1ccc(OCc2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1
",3.5064,0.49772671028,2.2609235949741144
"O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CCc2ccc(O)cc2C1
",2.068,0.907914570978,2.7969974133709155
"CC[NH+](CC)Cc1ccc(C[NH2+]C(C)C)cc1
",0.5831,0.704284410265,4.3796747651466115
"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)CNC(=O)C(C)(C)C
",2.04182,0.716478228964,2.2451883193661537
"CN(CC(=O)Nc1ccc(Br)cn1)C(=O)/C=C/C1CC1
",2.2072,0.8399609964399999,2.518788802384444
"C[NH+](CCc1ccccc1)[C@@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1
",2.8728,0.7709847622179999,3.5274333493441574
"N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc2ccccc12
",4.44808,0.526290862198,3.0238608970079124
"O=C(NC[C@@H]1CCN(c2ccccc2)C1)NC[C@@H]1CC[NH+](C2CC2)C1
",0.8793,0.729200421801,4.174596471798289
"[NH3+]C[C@H](CC(=O)N1CCCC1)NC[C@H]1CCCO1
",-0.622,0.693290316449,3.643297814183637
"Cc1cccn2nc(Nc3ccc(N)cc3)nc12
",2.3635200000000003,0.674071726706,2.2284470827966487
"COc1cccc(C[NH2+]Cc2cscc2C)c1
",2.32872,0.864278260605,3.3445438188892216
"O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",2.4161,0.6655993355250001,2.9277661835119826
"CCC(CC)([C@H](NC)c1ccc(F)cc1)[NH+]1CCCC1
",2.3237,0.8179380124369999,4.263019141036072
"CC[NH+](Cc1ccc(-n2cccn2)cc1)CC1CCOCC1
",1.7037,0.887347366033,3.754982404437477
"CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
",3.0228,0.776174041467,2.1103340037430645
"Cc1cc(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)ccc1Br
",-0.18688,0.645803911306,4.331691936435371
"CN1N=C(C(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2)CCC1=O
",2.8352,0.91970714107,2.361585797155968
"Cc1[nH+]c([C@@H]2CCCN(C(=O)c3csc(Cc4ccccc4)n3)C2)nc2c1CCCN2C
",3.65362,0.594953838213,3.6952702723723667
"C[C@H]1C[C@H](c2ccccc2)C[C@H]([NH+]2CCC[C@@H]2c2nncn2C)C1
",2.5073,0.93977066017,4.847856513312426
"Cc1cnc2c(S(=O)(=O)N3CC[NH+]([C@H](C)C(=O)NC4CCCC4)CC3)cccc2c1
",0.8797200000000001,0.7475890370370001,3.760892759766148
"Nc1ccc2nc(C[NH+]3CCC[C@@H]4CCCC[C@@H]43)oc2c1
",2.1475,0.834678177897,4.5763199855959495
"Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2ccccc2)C2=C1CCCC2=O
",4.9532,0.7546555345999999,2.9090960099345047
"CO[C@H](CNCc1cn(C)nc1-c1cccc(Cl)c1)c1cccs1
",4.2793,0.654387964709,2.9821726642070363
"Cc1cnn(-c2ccc([C@H](C)NC(=O)c3cc(Cl)c[nH]3)cc2F)c1
",3.79232,0.731780016841,2.9665204902939912
"C[C@@H](OCC1CC1)C(=O)Nc1cnn(-c2ccccc2F)c1
",2.765,0.8874591677279999,2.6981100509348988
"C[C@H](Cc1nnc(NC(=O)c2cccc(F)c2)s1)c1ccccc1
",4.2757,0.722837785852,2.4595345371167348
"O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",2.4983,0.6509533782220001,2.257516640665333
"Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1ccccc1Cl
",3.36952,0.869530074137,2.2218101372755434
"Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1nc2c(s1)CCC2
",3.96434,0.6407526030080001,3.0811853123512227
"CCc1[nH+]ccn1CCCS
",1.1845,0.6643779074989999,4.702377011235195
"Cc1ccc2nc([C@@H](C)Cl)n(-c3ccccc3C)c2c1
",4.94214,0.583461309576,2.5192394707064008
"CC(C)c1noc(-c2ccccc2OCC(=O)Nc2cccnc2)n1
",3.2725,0.729275496642,2.164385851561258
"CCCNC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",4.1238,0.741469697099,1.5711485303702837
"CC[C@H](C)c1ccccc1O[C@H](C)c1cc(-c2ccc(N)cc2)n[nH]1
",5.3124,0.5791070218419999,3.1606111099921668
"C[NH+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(Br)cc1
",3.1213,0.7817808950599999,3.3724204902939916
"C[C@@H](C(N)=O)N1CCN(Cc2cc3ccccc3s2)CC1
",1.8927,0.944032062424,2.621528999043836
"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CNC(=O)C1CCOCC1)CC2
",2.7822,0.7370998882529999,2.92261351609479
"CN1[C@H]2CC[C@@H]1C[NH+](CC(=O)NCC(=O)c1ccccc1)CC2
",-0.2631,0.761154152307,4.912869750018796
"CSCc1nc2ccccc2n1CC(=O)N(C)C[C@@H](O)C1CC1
",2.1286,0.8463428283040001,3.0108536612008843
"O=C([C@@H]1C=C(c2ccc(F)cc2)N=N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",3.258,0.577263680883,3.132604878446145
"CC[C@H](C)NC(=O)N[C@H](C)c1ccc(NC(N)=O)cc1
",2.3359,0.665555084691,2.6225247121827646
"COc1ccc2c(c1)c(C[C@H](C)NC(=O)c1ccc(C(F)(F)F)nc1C)cn2C
",4.27012,0.6616947333250001,2.903314048915755
"CC(=O)Cc1nsc(NC[C@H]2CCCO2)n1
",1.2605,0.850283011753,3.1595719476054835
"O=C(Cn1nnn(-c2cccs2)c1=O)N1CCOCC1
",-0.6507,0.78347815278,2.5808253444630544
"C[C@H]1Cc2cc(NC(=O)N(C)C)cc(Cl)c2O1
",2.7569,0.832757297812,2.8389529303518866
"O=S(=O)(c1ccc(COc2cccc[n+]2[O-])o1)N1CCCC1
",1.2765,0.617623794205,2.7696508297142297
"COC(=O)C[C@H](C)NC(=O)c1ccc(-n2ccnc2)cc1
",1.5537,0.85464760963,2.522588412342401
"Cc1ccccc1Cc1nc2ccccc2n1CC(=O)N1CCCCC1
",3.94802,0.692252398601,2.0206985178037407
"Cc1[nH]c2ccccc2c1/C=N/[NH+]=C(\[S-])NCc1ccccc1
",1.58352,0.298276284102,3.2224904044319285
"O=[N+]([O-])c1ccc(/C=N/N[C@H]2N=NNN2)s1
",0.3384,0.407998097757,4.404055225197457
"CCOc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1
",3.5115,0.563551633446,2.2985768483110185
"Cc1c(F)cccc1NC(=O)C(=O)N[C@@H](C)c1ccc(OC(C)C)cc1
",3.73722,0.777376990503,2.485505474792552
"O=C1CSc2ccccc2N1CCC(=O)N1CCO[C@H]2CCC[C@H]21
",2.2953,0.8440623636579999,3.2353136621732865
"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1nn(-c2ccccc2)cc1[O-]
",1.65724,0.762595625106,3.220353714229173
"CC(C)c1cccc(O[C@@H](C)C(=O)N2CCN(C(=O)CO)CC2)c1
",1.2404,0.889932336247,2.544225385398887
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)c2c(F)cccc2F)cc1
",3.63652,0.752897882941,2.616930385602977
"SC/C=C/C[NH+]1CCC[C@@H]2CCCC[C@@H]21
",1.7099,0.537555236366,5.4944696802230535
"CC[NH+](CC)C(C)(C)[C@H](O)c1ccc(F)c(F)c1F
",1.8406,0.7934289922040001,4.1268009940357135
"Clc1ccc(C[NH2+][C@H]2CCOC3(CCSCC3)C2)s1
",2.9097,0.919185293496,4.9864039864621335
"NC(=O)C[NH+]1CCCN(C(=O)Nc2cccnc2-n2cccn2)CC1
",-1.1249,0.686576545435,3.9632504609421537
"CC1CC[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CC1
",0.4734,0.694406818584,3.436904132661347
"COc1ccc(CCCN(C)C(=O)C2(O)Cc3ccccc3C2)cc1
",2.6161,0.877430539648,2.374609632709687
"CN(C(=O)CCCN1C(=O)CNC1=O)c1ccc2ccccc2c1
",2.1346,0.859474045231,2.3112748854379817
"C[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@@H](CO)c1ccco1
",2.5501,0.8582959908660001,2.8570336758588724
"O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)c1ccn2ccsc12
",2.9218,0.7772070917049999,2.8913578898146515
"Cc1cc([C@@H]2CCCN2S(=O)(=O)c2ccc(C(C)C)cc2)on1
",3.63222,0.834024011385,2.729450055431656
"O=C(NCc1ccco1)[C@H](c1ccccc1)n1cccc1
",2.9869,0.7728229500020001,2.6608953265872604
"CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",2.0996,0.62905668714,2.200839097696312
"COc1ccc(OC)c([C@H](C)[C@@H](Cl)C(C)C)c1
",4.0707,0.712379719871,3.0344898576062427
"Cc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(Br)c4)no3)c2=O)cc1
",4.38312,0.354003021423,2.47982643480378
"Cc1cc(Cl)ccc1NC(=O)CSc1n[nH]c(N/N=C/c2cn(C)nc2C)n1
",2.98524,0.305516543309,2.7113156264542884
"COc1cc(C[NH2+]Cc2ccn(C)n2)cc(OC)c1
",0.7009,0.848107369061,3.2484591999347727
"CCc1cc(C(=O)N2CC[C@H]([NH3+])[C@H](C)C2)n(C)n1
",0.075,0.830471226964,3.899964478837664
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1CC1CCCCC1
",3.3728,0.777212289317,3.5603304252938153
"O=C(c1ccc(Cl)cc1)N1CCS[C@@]12C(=O)N(Cc1c(F)cccc1F)c1ccccc12
",5.207000000000002,0.507807764962,3.4010257033386266
"COc1cccc([C@@H](CO)NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)c1
",1.4934,0.825957535008,2.81817363282145
"COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccnc4)CC(=O)N32)c1
",3.4652,0.4606197351899999,3.3103331367082798
"CC(C)(C)[NH2+]CC(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]
",-2.8061,0.654521542772,5.612411174003104
"CCc1nn(C)cc1C(=O)N[C@@H](CC)c1cccc(S(N)(=O)=O)c1
",1.511,0.830996986444,2.9193242772762407
"C[C@@H](SCc1ncc(Cl)n1C)c1cc(F)ccc1F
",4.3461,0.800553737572,3.188194026278195
"COc1cccc2cc(C[NH+](C)Cc3nnc(C4CC4)n3C)oc12
",1.6622,0.754239854998,3.848968454094897
"CCCO[C@H]1CCCN(C(=O)c2c(F)cc(Br)cc2F)C1
",3.7585,0.792561852122,2.7854546489112093
"CCN(C)c1cncc(C[NH2+]C(C)C)n1
",0.4045,0.779997515668,3.815307978090972
"CO[C@]1(C)C[C@H](NC(=O)[C@@H](C)Sc2ccc(NC(C)=O)cc2)C1(C)C
",3.4454,0.742930527713,3.600861511195612
"CCOc1ccc(NC(=O)C(=O)N[C@H]2CCCC2(C)C)c(C(F)(F)F)c1
",3.7375,0.768798869873,2.9861921208225795
"O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
",3.8983,0.561031303217,2.079467229963676
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2c(O)cc(F)cc2F)C1
",0.8242,0.867263847755,3.159196701900118
"COC(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)C(C)C)cc1
",4.2432,0.828401090829,2.2945439116487574
"[NH3+]C1(c2ccc(F)cc2)CC1
",1.0567,0.631242232656,3.01900956706646
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
",2.3802,0.881439196713,3.816773315295999
"CCN(Cc1ccccc1C)C(=O)c1cccnc1N1CCOCC1
",2.88892,0.833476690087,2.1390454669458734
"Nc1ccc2c(c1)CC[C@@H]2NS(=O)(=O)c1cccc(F)c1
",2.3737,0.8557645208050001,2.59218997687956
"O=C(NC[C@@H]1CCCCO1)[C@H]1C=C(COc2ccccc2)N=N1
",2.469,0.8756372173260001,3.5329997455721003
"CCOc1ccccc1C(=O)N1CCN(c2[nH+]c3ccccc3n2CC)CC1
",2.8364,0.680200139384,2.9041049805600974
"CN/C(=[NH+]\C)SCC(=O)N(C)Cc1ccc(Cl)s1
",0.3789,0.6381284091839999,3.5558016112352435
"Cc1cc(NC(=O)C(=O)NC[C@](C)(O)CSc2ccccc2)no1
",1.58102,0.545058128493,3.010974910500652
"CCCCOC(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S
",3.2926,0.33790749971999995,2.4071591354256507
"CCOc1ccccc1NC(=O)[C@H]1CN(Cc2ccccc2)CCO1
",2.9248,0.870695675958,2.355382758097054
"O=C(Cn1ccc([N+](=O)[O-])n1)Nc1ccnn1Cc1cccc(Cl)c1Cl
",2.9816,0.5049675654,2.6010360226564964
"O=C(c1ccncc1Cl)N(Cc1ccc(F)cc1)C1CC1
",3.6789,0.83958022534,2.0336861236916204
"O=C(c1cc(-c2ccncc2)on1)N1CCOC[C@@H]1C1CC1
",1.9876,0.871193378023,2.991920899259961
"C[NH+](C)[C@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1
",1.4479,0.772659169712,4.161199419988196
"CCC[C@@](C)(CO)NC(=O)N[C@H](c1ccccc1)C1CC1
",2.988,0.715392104207,3.112202227762843
"O=C(N[C@H](CO)c1ccccc1F)c1ccc2nncn2c1
",1.3318,0.770081658843,2.889925329205017
"C[C@@H](NC(=O)CSc1nc(N)cc(N)n1)c1ccc2ccccc2c1
",2.7637,0.478146761999,2.6642951521664227
"O=C(C1=C([O-])C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@@H]1c1ccco1)c1ccccc1
",4.1477,0.208743209118,3.3198618713486545
"Cc1ccc(F)c(C(=O)N2CCC(C(=O)Nc3ncccn3)CC2)c1
",2.41502,0.929491831249,2.081595764887368
"CCOC(=O)C1(C)CCN(C(=O)Nc2cnn(Cc3ccccc3)c2)CC1
",3.1285,0.809753619789,2.3443479398599987
"CSCc1nc2sc(C(=O)NNC(=O)[C@H](C)Oc3ccccc3F)c(C)c2c(=O)[nH]1
",2.52362,0.496870590514,3.0387785865120445
"CN(C(=O)COC1CCCCC1)c1cccc2ncccc12
",3.5469,0.8460880126450001,2.236511097571372
"Cc1ccccc1-n1cnn(CN2CCN(c3cc[nH+]cc3)CC2)c1=S
",2.30551,0.66500789889,3.2850564125405843
"Cc1ccc(Cl)c(NC(=O)CN2C[C@@H]([NH3+])C[C@@H](C)C2)c1Cl
",2.19262,0.894625586943,3.616282766643201
"C[C@H](O)[C@@H]1CCC[NH+](Cc2nnc(-c3cccc(Br)c3)o2)C1
",1.6748,0.8703243873729999,4.472078949574925
"Cc1ccc(C(=O)CSc2nc3n(n2)CCCCC3)cc1
",3.28792,0.631083741686,2.3524537087045534
"O=C(Nc1ccc2ncccc2c1)c1ccc(=O)oc1
",2.4403,0.772633574436,1.9976874134285738
"C[C@H](CCc1cccn1C)NC(=O)N1CCO[C@@H](C#N)C1
",1.28018,0.918268334499,3.648064445089641
"CC(=O)c1cc2c(cc1NC(=O)c1cccc(C)c1C)OCO2
",3.4870400000000004,0.861811535545,2.0432515518199867
"CN(C)c1c(Cl)cccc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1
",1.7094,0.870551649098,2.5910491501438635
"CCCn1nc(C(=O)Nc2ccc(Br)cc2F)ccc1=O
",2.8072,0.912574016689,2.062292957302196
"CCCN(CC)C(=O)COc1ccc(/C(N)=N/O)cc1
",1.4184,0.345320899414,2.1065762149718577
"COc1ccc(-c2nc(CN3CCN(C(=O)c4cccc(OC)c4)CC3)cs2)cc1
",3.7853,0.585806546616,2.0229907436135233
"O=C(NCCc1nc2ccccc2s1)c1cccc2cc[nH]c12
",3.7501,0.583773542861,2.207526877046231
"COC(=O)[C@H]1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
",1.8127,0.801563680227,2.397848999043836
"Cc1ccccc1-c1nc(C(=O)Oc2ccccc2)cs1
",4.33772,0.510549741238,1.860922056749951
"C[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1cccc(Cl)c1
",3.3214,0.503574556461,2.377394120413808
"Cc1cnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1
",3.26542,0.6842244545209999,2.094687109204992
"COc1cccc(/C=N/c2ccc(Br)cc2)c1
",4.2083,0.745165886081,1.9061234107259573
"N#Cc1ccc(S(=O)(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1
",1.91008,0.843775121524,2.556029175767636
"COc1cc(OC)cc(-c2cc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)c1
",2.4037,0.6209563875330001,2.4006489599827643
"CN(CC(=O)N1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1C#N
",2.58498,0.774590346005,2.223345616717189
"OCC1(CO)CO[C@H](c2cccnc2)N1
",-0.5766,0.647974507311,3.613229749651719
"CC1(C)C[C@@H](NC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)CCO1
",1.9896,0.884996472624,3.4477023702189515
"Cc1ccccc1NC(=O)C(=O)NC[C@H](O)C[NH+](C)C
",-1.44488,0.5274548216489999,3.39866502015695
"COC(=O)c1ccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1
",1.3161,0.837115799674,2.636827742485796
"COc1cc(C(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc(OC)c1OC
",4.94482,0.442053602147,2.251205626679319
"COc1cccc(COc2ccc(Br)cc2)c1
",4.0367,0.8161911755060001,1.4542188581356896
"COC(=O)c1sc2ccc(NC(=O)NC(C)C)cc2c1OC
",3.2264,0.8342048683300001,2.204937972571372
"CC[C@H](NC(=O)c1sc(-c2ccc(Cl)s2)nc1C)C(=O)OC
",3.51482,0.811217957094,2.8704671973368843
"O=C(Nc1ccc(Br)cc1)Nc1nnc(C(F)(F)F)s1
",3.9634,0.815404186372,2.1895851660208088
"CO[C@H](CNC(=O)N[C@H](CO)c1ccco1)c1cccc(Cl)c1
",2.6533,0.721735600976,3.2056269540649645
"Cc1ccccc1[C@H](C)NC(=O)C(=O)Nc1ccccc1CC(N)=O
",1.83872,0.729311289069,2.4891924341863017
"Cc1c(NC(=O)[C@@H]2CCC[C@@H](C)C2)cccc1N1CCOC1=O
",3.71642,0.898318330864,3.0206679008105244
"C/[NH+]=C(/NCc1cc(N(C)C)[nH+]c2ccccc12)N[C@H](C)c1ccc(C)o1
",1.12812,0.473128207583,4.457477818182482
"C[C@H]1CCC[C@@H](C)C12NC(=O)N(Cc1cn3ccccc3c1C#N)C2=O
",3.05768,0.835895386285,4.221917416657986
"CCC(CC)[C@]1([NH3+])CCCOCC1
",1.6038,0.7202216232009999,4.194069744005107
"CC[NH+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)N[C@@H]1CCCc2c1cnn2C
",-0.9792,0.5999566407810001,5.418174613798198
"COc1ccc(Cl)cc1C[NH2+]CCC(=O)[O-]
",-0.448,0.715125511554,3.657323999823857
"C[C@@H]([C@@H](C)NC(=O)CN(C)c1ccccc1[N+](=O)[O-])N1CCOCC1
",1.2564,0.595150061703,3.2209335085978466
"CC[C@@H](C)CN(C)C(=O)[C@@H]1SCCc2sccc21
",3.583,0.820759023936,3.8089522402191394
"C=CCN1C(=O)/C(=C\c2ccc(Sc3ccc(C)cc3)o2)SC1=S
",5.12642,0.396146189419,2.6301823515013307
"CN1C[C@@H](NC(=O)Nc2cnc(-c3ccccc3)s2)CCC1=O
",2.5524,0.906296700179,2.9261526341029818
"CC[C@H](C#N)OC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
",3.65428,0.77578612566,3.490360693444976
"C[C@H]1CCC[C@@H](C)C1NC(=O)CCc1ccco1
",3.1531,0.878008840766,3.2572822013147964
"C[C@H](CNC(=O)c1ccc(CS(C)(=O)=O)cc1)Oc1ccccc1
",2.4285,0.8347481142800001,2.347308090753234
"CC(C)(O)CC[NH2+][C@@H]1CCCc2sccc21
",1.8499,0.833253802356,4.238657700113843
"CCC[C@H](C#N)C(=O)N(CC)C[C@H](C)CC
",2.82088,0.662671948178,3.4049844983667654
"Cc1ccc(OCCn2cc(/C=C3/C(=N)[N+]4=C[C@H](C)SC4=NC3=O)c3ccccc32)cc1
",4.50419,0.445766999871,3.536748090907269
"O=C(N/N=C\[C@@H]1CC=CCC1)c1ccc(Cl)cc1O
",3.1175,0.5002996383330001,3.0521622708541316
"Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C[C@H](c1ccc(Br)cc1)N2
",5.0759,0.561452281509,3.612664631118928
"COc1ccc(OCc2cc(C(=O)N3CCc4n[nH]cc4C3)n[nH]2)c(Cl)c1
",2.5723,0.699413636987,2.90392300325814
"O=C1CN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(Cl)cc3)c2)CCN1
",3.3075,0.572212262859,2.259138917738545
"O=S(=O)(c1ccc(F)cc1F)N1CCC[C@H](C2OCCO2)C1
",1.7384,0.851865557139,2.874090199818274
"CCCCN(C)C(=O)c1ccc(COc2ccc(F)cc2)o1
",3.8698,0.7545384373459999,2.0115382455242266
"CCc1cc(CNC(=O)[C@@H]2CCCN(C(=O)NCC(C)C)C2)on1
",1.9308,0.835622469902,2.8299168163559902
"CSCC(=O)NNC(=O)c1csc2c1CC[C@H](C)C2
",1.9969,0.843531671408,3.002963335198592
"CCOc1ccc(/C=C/C(=O)NCC(C)(C)O)cc1OC
",1.9942,0.758421857832,2.149729450391685
"CCOc1ccc(NC(=O)N2CCN(c3cc(N(C)C)nc(C)n3)CC2)cc1
",2.60382,0.851840114469,2.2452102710501998
"C[C@@H]1C[C@H]([NH2+][C@@H]2CCCc3c2cnn3C)C(=O)N1c1ccccc1
",1.5549,0.939448347702,4.336767373922379
"CC(C)CCC(=O)NNC(=O)c1ccc(Br)cc1[N+](=O)[O-]
",2.5545,0.622599836932,2.163294169882718
"Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2C[C@H](O)c2ccccc2)cc1
",2.39542,0.475541151822,3.0124617363922184
"CCC(=O)N1CCC([NH+](CCCO)[C@@H]2CCCc3ccccc32)CC1
",1.7323,0.8310850033480001,4.133505665788483
"CCO/C([O-])=C(\C#N)C(=O)c1ccc(NC(=O)c2cccs2)cc1
",2.31508,0.3763855783690001,2.6558745950347955
"CCCC[C@@H](NC(=O)C1CCC(O)CC1)c1cccnc1
",2.9802,0.837959197601,2.6533405375053736
"CNC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)cc1
",1.7035,0.8006509016590001,2.1179360743608133
"C[C@@H](c1ccccc1)[C@H](O)C1(C#N)Cc2ccccc2C1
",3.4597800000000003,0.913356289212,3.3679445885055497
"CCO[C@H]1C[C@H](NC(=O)N[C@@H](C)c2ccncc2)C12CCCCC2
",3.5697,0.845715146212,3.9968697759454175
"CC(C)[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
",3.64768,0.610837631516,2.7670582375227823
"Cc1cnc2c(c1)nc(N)n2C[C@@H]1CCC(=O)N1
",0.6005199999999999,0.826123777688,3.2764243792642143
"N#Cc1ccc(S(=O)(=O)N2CCC(CCN3CCOCC3)CC2)cc1
",1.68128,0.802189522752,2.187851236176643
"CNC(=O)c1ccc(OC)c(NC(=O)N[C@@H](c2ccc(C)cc2)C2CC2)c1
",3.63602,0.7102514599449999,2.4899687250650717
"Cc1ccc(-c2nc(CNC(=O)CCc3c(C)nn(C)c3C)co2)cc1
",3.24936,0.7270824484180001,2.304100511592217
"CC(C)N(C1CCC1)S(=O)(=O)c1ccccc1OC(F)(F)F
",3.5368,0.8062028471610001,2.4693997497597007
"CC1(C)Cc2nc3sc4c(ncn5c(=S)[nH]nc45)c3cc2CO1
",3.40109,0.485800487157,3.322885227519288
"C[NH+](Cc1cnc(-c2cccnc2)s1)C(C)(C)CO
",0.9907,0.869599361586,4.0042858315701455
"CN(CCOc1ccccc1)C(=O)[C@H]1CCCN(C(N)=O)C1
",1.3145,0.90099442439,2.491020720910086
"O=C(CSc1cccc(Br)c1)c1ccc2c(c1)CCO2
",4.359,0.580576924134,2.1195240182031085
"CC(C)Oc1ccc(CC[C@@H](C)[NH2+]C2CCOCC2)cc1
",2.5373,0.836511960341,3.5304805375053743
"O=C1N[C@@H](C(=O)Nc2ccccc2OCC2CC2)CS1
",2.2389,0.875243034392,2.78704477724197
"CC1=C(C(=O)Nc2ccccc2C)[C@H](c2c(F)cccc2Cl)NC(=S)N1
",4.21902,0.660449032853,2.7421710219214805
"COc1ccc(CN(C)C(=O)CSc2nnc3n2CCCCC3)cc1F
",2.9029,0.717584049972,2.350846121480293
"CN1CC[NH+](C)C[C@H]1CN1CC(=O)NC1=O
",-2.6331,0.534530368357,4.90447021265248
"C[C@H](CO)NC(=O)C(C)(C)c1ccc(F)cc1
",1.6003,0.845510781892,2.565018883529147
"Cc1cc(=O)n2nc([C@H]3CCCC[NH+]3Cc3cccc(F)c3F)cc2[nH]1
",1.91932,0.755218545047,4.6755643244809075
"Cn1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCOCC3)c2F)n1
",1.5949,0.775681819278,2.5170179510021207
"COc1cc(F)cc(C[NH2+][C@@H](C(C)C)C2CC2)c1
",2.3323,0.826920931725,3.757044713551775
"C[C@H]1CN([C@@H](C)CNC(=O)Nc2ccc(CC(=O)N(C)C)cc2)C[C@H](C)O1
",1.9365,0.8003189366240001,3.235958922803558
"CCN(C[C@@H](C)C#N)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
",3.92618,0.7277205513339999,3.1009987479676
"CC(C)(C)C(=O)/C(C#N)=C/c1cnn(-c2ccccc2)c1
",3.39448,0.626206468143,2.469240967912277
"CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1cccc2ncccc12
",1.92658,0.596039603969,3.2289199608004067
"CNC(=O)[C@H](C)CN(C)C(=O)CCCC1CCCC1
",2.1874,0.7715289285160001,2.7949632570474257
"COC(=O)c1ccc(N/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1
",3.5294,0.490624625931,2.3657574646235027
"NS(=O)(=O)c1ccccc1C(=O)NC1CCCCC1
",1.3965,0.886949665117,1.870376955135548
"CCN(C[C@@H](C)C#N)C(=O)CSc1nc2ccccc2o1
",2.92808,0.7605527891949999,2.9015529495001586
"Cc1ccc(NC(=O)C[C@@H]2C=CS(=O)(=O)C2)cc1
",1.88192,0.912975518718,2.7254889584497337
"CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1cccs1
",4.8787,0.430122258114,2.8082322526907117
"CCCN(C(=O)CNC(=O)NC)[C@H]1CCc2ccccc2C1
",1.7115,0.8765427824850001,2.764995907014302
"Cc1nc([C@H]2CSCCO2)nc(C)c1[C@@H](C)C[NH3+]
",1.24334,0.906373678585,4.491019317142216
"COc1cc(OC)c([C@@H]2CC(=O)N3CN(c4ccccc4OC)CSC3=C2C#N)cc1OC
",3.94048,0.610338936754,3.1497793520494892
"CC(C)[C@@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)CCS1
",3.6804,0.796536174503,3.106670432888712
"Cc1c(NC(=O)c2ccccc2)cccc1N[C@H](C)C(=O)Nc1cccc(C#N)c1
",4.5581,0.542414183693,2.448337646643976
"Fc1ccc([C@@H]2CCC[NH2+]2)c(F)c1
",1.3631,0.6857194321269999,4.1181673531527165
"COCCCNC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F
",2.9616,0.8126125519130001,2.866602493014833
"CC[C@H]1CCC[C@H](NC(=O)c2csc(C#CCCO)c2)C1
",3.1806,0.8273037226469999,3.4546768961978565
"CC1(C)[C@@H]2C[NH2+]C[C@H]2CN1[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.2458,0.814395451004,5.097943353842708
"COC(OC)[C@@](C)(C[NH3+])N(C)Cc1cccc(C)n1
",0.44132,0.744374799162,3.8858560868420646
"Cc1cccc(CCCOC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)n1
",3.03762,0.6117689868289999,2.9247042529248213
"Cc1nc(CNc2ccc(-c3nnnn3C3CC3)cc2)no1
",1.97852,0.7730415617,2.475192828340603
"Cc1ncn(C[C@H](C)[NH2+]C[C@H]2CCCO[C@@H]2c2ccccc2)c1C
",2.61974,0.883000809718,4.146190116397299
"CC(C)C[C@@]1(C2C[C@@H](C)C[C@@H](C)C2)CCC[NH2+]1
",3.2008,0.765809629678,5.0464433799883
"O=C(NCC(F)(F)F)NC1CC[NH+](C[C@@H]2CCOC2)CC1
",-0.0683,0.701425054277,4.289144083789599
"O=C([O-])CN[C@H]1CCCC[C@H]1[NH+](Cc1ccccc1)C1CC1
",-0.1154,0.761495258539,4.635382246278222
"CCCn1c(=O)n(CCC(=O)Nc2cc(C)ccc2OC)c2ccccc21
",3.55882,0.6776633608220001,2.036354301918994
"COc1ccc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
",4.0357,0.8595483127150001,1.7088777537430655
"C[NH+](C)CC(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cscn2)C1
",-0.3425,0.841791331073,4.831437948788297
"Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(NC(C)C)ncc1-c1ccc(F)cc1
",3.30922,0.6663687725990001,3.4192491669063467
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1
",3.5153,0.829135170489,2.53266839339674
"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1)C2
",1.6769,0.7591235179070001,4.917286166684349
"C=CC[NH2+][C@@]1(C[NH3+])CSCC(C)(C)C1
",-0.1204,0.652100502232,5.92246057968842
"CCc1nn2c(c1-c1ccc(C)cc1)NC(=O)[C@@H]2CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
",4.15954,0.429523177437,3.2014515030300754
"CC(C)C(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1
",2.1347,0.925331831642,3.0728327941538613
"C[C@@H]1OCC[C@H]1C(=O)NCc1cccnc1
",1.1228,0.8409314408030001,3.0578447945922798
"CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CCCO2)C1
",3.8799,0.7379420973999999,3.3278344104716773
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)COc1ccccc1C=O
",1.8076,0.8485023197429999,3.5626987297947057
"COC(=O)Cc1nc2c(=O)[nH]c(N)nc2[nH]1
",-1.0561,0.585717179504,2.901651272551129
"O=[N+]([O-])c1ccc(O)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
",3.5219,0.37449346963,3.680639621106257
"CCN(CC)C(=O)[C@H](C)S[C@H](C)C(=O)[O-]
",0.1149,0.6694793294479999,3.7773593095493614
"CCN(CC(C)(C)C[NH3+])c1ccnc(C)n1
",0.8794200000000001,0.818304435497,3.4468819279422505
"COc1ccc(Br)cc1-c1nc(C)c(C(C)=O)n1[O-]
",3.1781200000000003,0.801700976578,2.7970073145652403
"C[C@H]1CN(C(=O)c2cccc(Nc3cnn(C)c3)c2)c2ccccc2O1
",3.5914,0.766168975871,2.778427944998404
"COCCN(C(C)=O)c1nc(CN(C)OC)cs1
",1.1356,0.706160614026,2.901553887530376
"O=C(C[NH+]1CCC[C@H](O)C1)N[C@@H](Cc1ccccc1)c1ccccc1
",1.1262,0.748427269262,3.9164700229047176
"O=C1c2ccccc2-c2nn(C[C@H](O)COCc3ccc4c(c3)OCO4)c3cccc1c23
",3.5541,0.434760899573,3.004351883691728
"CC(C)(C)c1ccc(NC(=O)N(CCO)C2CC2)cc1
",2.9727,0.8793087709530001,2.037426051801696
"CC(C)Cn1cc(NC(=O)C(=O)Nc2ccc([S@@](C)=O)c(F)c2)cn1
",1.9928,0.79580151389,3.0692334926163625
"Cc1ccccc1C(=O)N/N=C\c1ccc(OCC(N)=O)cc1
",1.62302,0.6322043180479999,1.888033737470877
"CN(C)C1([C@H]([NH3+])[C@H]2CCOC3(CCC3)C2)CCCCC1
",2.2107,0.863779105227,4.774676317900658
"C[C@H](N[C@H](C)C(=O)N1CCOCC1)c1ccc(Oc2ccccc2)c(F)c1
",3.5159,0.8237340370819999,2.8226576891521584
"Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c([N+](=O)[O-])c1
",3.64542,0.672952213176,2.6356942260045533
"CCN(c1ccc(/C(N)=N/O)cc1)C1CC1
",1.7698,0.353518386915,2.287766307516165
"O[C@@H](CN1CCN(c2cccc[nH+]2)CC1)c1ccc(F)c(F)c1
",1.6345,0.938849781024,3.564758228508577
"C/C(=C\c1ccc(OC(F)(F)F)cc1)C[NH2+]CC(C)C
",3.2079,0.8414180084559999,3.275026051801694
"CCONC(=O)c1cnc2sc(C)cn2c1=O
",0.7457199999999999,0.8328755468089999,2.7900361399420284
"CC[C@@H](Br)CCc1nc(C(C)(C)C)cs1
",4.5467,0.708875375132,3.230268882030967
"Cc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccccc2Cl)cc1
",2.87692,0.839350147773,2.1972817862008838
"CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1
",3.0511,0.642410173984,1.9104389899411007
"C[C@H](COc1ccc(F)cc1F)NC(=O)N1c2ccccc2C[C@H]1C
",3.8929,0.882560274099,2.927991435019253
"COC(=O)C1(NCc2cnc3ccccn23)CCCC1
",1.9097,0.869792785087,2.6906730898211464
"CCCn1nccc1CNc1ccccc1C(F)(F)F
",3.924,0.870694074414,2.2795853008859437
"C[NH2+]C/C=C/c1ccc2cc(OC)ccc2c1
",2.0548,0.8551340028200001,2.8784370684967566
"CC[NH+]1CCN(CC(=O)NCCOc2ccc(F)c(F)c2)CC1
",-0.3198,0.698596171847,3.2128912522637747
"Cc1ccc(OCc2cccc(C(=O)NC(C3CC3)C3CC3)c2)cn1
",3.88742,0.807259846481,2.2497329263174883
"CCOC(=O)/C=C/COc1ccc(F)cc1Br
",3.0863,0.6116348899580001,2.172963144852014
"Cc1nc2ccccc2nc1C[NH+]1CCC[C@H](C(=O)Nc2cccc(-n3cccn3)c2)C1
",2.55752,0.512213611556,3.924480042711541
"COC(=O)c1cccc(CN2C(=O)S[C@H](Nc3cccc4ccccc34)C2=O)c1
",4.26,0.612420342971,2.745526472514726
"CC[C@@H](NC(=O)N(C)Cc1ccccc1F)c1c(C)nn(C)c1C
",3.46874,0.891561696603,2.8628873541993176
"CONC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
",1.7695,0.829627912552,2.9273111740031053
"O=C(NCC1(c2ccc(F)cc2)CCOCC1)C(=O)Nc1ccc2c(c1)CCC2
",3.1175,0.770546698383,2.4197358006421053
"CC(C)(C)Oc1ccc([C@@H]([NH3+])CO)cc1
",1.1392,0.795713292347,3.322079266646353
"C[C@@H]1CC[C@@H](C(N)=O)C[NH+]1CCOc1ccccc1
",0.2341,0.8185482527410001,4.180096111004259
"Cc1cc(O[C@H](C)C(=O)NCc2ccc(N3CCCC3)cc2)cc(C)c1Cl
",4.64074,0.750960580247,2.5075622311379484
"Cc1[nH+]cn(C[C@H](C)[NH2+]Cc2ccc(C(F)(F)F)cc2)c1C
",2.0899400000000004,0.881066474251,4.537472581952269
"Cn1c(SCc2cn3ccccc3n2)nnc1-c1ccc(Br)cc1
",4.1846,0.463496620181,2.3320561006933147
"Cc1ccc(NC(=O)NCCCSCc2ccco2)cc1C
",4.34144,0.7153767517149999,2.1178684121318128
"Cn1ncc(I)c1C=O
",0.8372,0.542917063075,3.2884818533794027
"CNC(=O)ON/C(C)=C1/CCCC[C@@H]1C(=O)OC
",1.4842,0.596391629722,3.560002641338274
"COc1ccccc1[C@@H](C)NCc1c(C(C)C)[nH+]n(C)c1N(C)C
",2.888,0.8414703443260001,3.68701256129991
"CCOc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccs3)C4)C2=O)cc1
",5.42352,0.487183151902,2.799286780525476
"O=C(NCc1ccccn1)Nc1ccccc1Cl
",3.0567,0.881858749272,1.683188207057002
"Cc1c(Cl)cccc1NC(=O)C[C@H](C(=O)[O-])[C@H](C)c1ccccc1
",3.14682,0.8627972481839999,3.0808356601752847
"C[C@H]1C[NH+](CC[C@@H](C)CCS)CCN1C
",0.5513,0.6691901478819999,5.487229692162334
"CCNc1c(C(=O)N2CC[C@H](C)C2)cccc1C(F)(F)F
",3.6192,0.900727738301,2.6795442622017323
"CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cnc(-c2ccccc2)nc1
",0.8370000000000001,0.859419346194,3.5646092376037077
"C[C@@H](Sc1ccc(F)cc1N)C(=O)NC(N)=O
",1.0834,0.564575763455,2.6868188835291456
"CC(=O)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1
",2.7345,0.939996320564,1.7511859812475414
"CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)CN1CCCCC1=O
",3.4498,0.783070121726,1.9730461048482757
"C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NC1CCCCC1
",2.9047,0.636883793736,3.696926774521757
"C[C@H]1CC[C@H](C(=O)O[C@@H](C2CCCCC2)C(F)(F)F)O1
",3.6083,0.727033777263,3.930681098069316
"Cc1cc(F)cc(N[C@@]2(C(N)=O)CS[C@H](C)C2)c1
",2.29552,0.88560474093,3.777143442730913
"C#CC[C@H](NC(=O)c1cc(F)ccc1O)C(N)=O
",0.1383,0.6807546796420001,2.846447343065119
"CCC[C@@H]([NH2+]Cc1ccco1)C(=O)NN
",-0.4984,0.350817889756,4.1391592666463515
"CCC[C@@H](C)N(C)C(=O)c1ccc(C)cc1N
",2.83782,0.8084934515600001,2.575458883529146
"Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)N(C)CCC#N)n1
",2.4228,0.780212310745,3.0976321309119683
"Cc1ccc(CC(=O)N[C@H](CO)c2ccccc2F)cn1
",1.92142,0.88854797043,2.558370159408895
"C[NH+](CCCc1ccccc1)C1CCC([NH3+])CC1
",0.687,0.781891137537,4.434007846023699
"COc1ccc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccc2F)cc1O
",2.8666,0.722378726268,3.5953083226982088
"COc1ccc([S@@](=O)[C@@H](C)C(N)=O)cc1OC
",0.6852,0.856046978008,3.1926160114523974
"COc1ccccc1[C@]1(C[NH2+]C(C)C)CCC[C@@H]1C
",2.7248,0.863005843589,3.963620898535488
"CCC(CC)[C@H](NC(=O)NC1CCC(O)CC1)c1ccccc1
",3.7666,0.725475993302,2.729437873478993
"Cc1ccc(S(=O)(=O)CCC(=O)Nc2nnc([C@H]3CCCO3)o2)cc1
",2.03202,0.837373602664,2.9101248379735747
"CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)ccc1Cl
",1.526,0.626252142676,3.351353034999605
"CCc1ccc(CN(C(=O)c2cnns2)C2CC2)cc1
",2.9053,0.842052326222,2.36911417595824
"CCCNC(=O)Nc1cccc(OCc2nnc(C)n2C2CC2)c1
",3.03192,0.808888497818,2.2069013560262185
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)c1ccc(C#N)[n-]1
",2.08498,0.903494574415,5.1860627177364735
"CC(C)(C)Oc1cc(CNC(=O)N2CC[C@@H]3OCCC[C@@H]3C2)ccn1
",2.9694,0.904088777053,3.351483266005168
"C=CCS(=O)(=O)/N=C(\[O-])[C@@H](C)OC
",-0.7041,0.353073014806,4.469270093655458
"Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12
",3.86542,0.453353563551,3.7895290611848096
"Cc1nc(SCC(=O)NNC(=O)c2ccccc2)sc1CC(N)=O
",1.03262,0.530425934841,2.2713937683987453
"CC(C)[C@H](C)NC(=O)c1cccc(NC(=O)c2cccs2)c1
",3.7747,0.8556041182140001,2.3261184835916144
"COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)ccc1OC(C)C
",3.4771,0.444824121877,3.780131993620598
"O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1
",4.4713,0.64966781134,2.653388026800954
"O=C([C@@H]1COc2ccccc2O1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1
",3.4217,0.6462377676,2.832650530230977
"CCN(Cc1cccs1)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O
",3.3848,0.757958677126,2.892918554116587
"CC(C)N[C@]1(C#N)CCC[C@@H](n2cc(Cl)cn2)C1
",2.91198,0.907450749907,3.926760855603756
"CCC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1
",2.6703,0.829230633637,2.9313462766482115
"CCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(NC(=O)c2ccc(Br)cc2)c1
",4.3995,0.460080192006,2.7441591240467997
"CCOc1ccc(/N=C(/N[C@H]2C=C(c3ccc(Cl)cc3)N=N2)SC)cc1
",5.5118,0.528678403905,3.4957325603830194
"Cc1noc([C@@H](C)OC(=O)c2sc(C)nc2C)n1
",2.36936,0.794895302758,2.9912280730494203
"C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCCc2ccccc21
",2.813,0.9120815945,2.752781230172925
"COc1ccc(NC(=O)C(=O)NC(C2CC2)C2CC2)cc1
",1.9385,0.818324065355,2.122191896294238
"CC[C@H](C)[C@H](NC(=O)[C@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)[O-]
",1.76636,0.7295840668770001,3.6822901937778885
"CC(C)[NH+]1CCC(CNC(=O)NC2CC2)CC1
",0.1513,0.6601667556490001,3.713156270874927
"CC(=O)NCCNC(=O)C[NH+](C)CC(=O)[O-]
",-4.4967,0.364565155027,4.383481216597362
"CCC(=O)N1CCC[C@H]2C[NH+](Cc3cc4ccccc4s3)CC[C@H]21
",2.7071,0.906396144298,4.371363121652911
"COc1cccc(C(=O)NC[C@H]2CCC[NH+]2C)c1F
",0.2412,0.840494074232,4.131138460219087
"Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[NH+](Cc2ccccc2)CC3)cc1F
",0.93762,0.597644313334,4.03585984280179
"Cc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)n(C(C)C)n1
",3.36312,0.773114498458,2.5414956999176224
"C[C@@H](CNC(=O)N(C)[C@H](C)c1cccc(O)c1)Cn1cccn1
",2.6274,0.8576861911939999,3.2013711256625967
"CCC(CC)c1cc(CNC(=O)c2cnccn2)on1
",2.2982,0.8751772331000001,2.6378583055128946
"CCc1noc(C)c1CNc1ccc(-n2ncn(C)c2=O)cc1
",2.04192,0.783344191345,2.7077920806661417
"CSCC(=O)NNC(=O)c1ccc(Cn2ccccc2=O)o1
",0.6136,0.8019450348080001,2.428827823687998
"CCC[C@H](COC)[NH2+]Cc1cc(F)c([O-])c(F)c1
",0.9169,0.803046975374,4.572362766926972
"CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)NNC(=O)c1ccoc1C)[C@H]2C(=O)[O-]
",0.7075199999999999,0.6296045994080001,4.884371938760528
"CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1
",3.5613,0.538569612957,2.2800462732496993
"COC(=O)[C@H]1C(=O)c2c([nH]c(C(=O)O[C@@H]3CCC[C@@H]3C)c2C)C[C@@H]1C
",2.83262,0.666482662175,3.9300045000989137
"O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(Cl)c1Cl
",4.4004,0.625541717154,2.0010495631836243
"COC(=O)CC[NH+]1[C@H](C)CCC[C@H]1C
",0.3953,0.682889082747,4.727215683320172
"Cc1ccc(C(=O)NNC(=O)N2CCN(Cc3cccs3)CC2)cc1
",2.22872,0.8293597285590001,2.0692627746381813
"CC/C=C(\C)C(=O)Nc1ccc(C(=O)OCC)cc1
",3.1581,0.644884832985,1.9617720204475937
"COc1cccc(CNC(=O)c2cc(C)n(CC[NH+](C)C)c2C)c1
",1.18804,0.8109450924860001,2.8446726641298787
"C[C@@H](NCCC[NH+](C)C1CCCCC1)c1ccc(F)cc1
",2.7138,0.735597235277,3.8784661269670866
"CC[C@H](C)Oc1cccc(NC(=O)C2CC[NH+](Cc3csc(C)n3)CC2)c1
",3.06242,0.757473949752,3.7834705911989377
"Cc1n[nH]c(/N=C\C2=C([O-])CC(C)(C)CC2=O)c1-c1ccccc1
",3.09092,0.8707491076999999,3.3940461220152764
"CC(C)[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Sc2cccc(Br)c2)C1
",1.5542,0.8771401872399999,4.62840312710118
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)N(CCO)[C@@H]1CCc2ccccc21
",2.7576,0.7952586887109999,3.942719349937233
"CC(C)c1nc(CN2CC[C@H]([NH3+])C2)cc(=O)[nH]1
",-0.2905,0.784538821336,3.9557559048057422
"C[C@H](O/N=C(/N)[C@@H]1CCOC1)c1ncc(C(C)(C)C)o1
",2.3584,0.5206023959570001,4.100806763464816
"O=C(NC1CC=CC1)[C@@H]1COc2ccc(F)cc2C1
",2.2116,0.831187753286,2.9995198466117077
"CCCn1nnnc1CS(=O)(=O)c1nnc(C)n1-c1ccccc1C
",1.25454,0.65751999346,2.6912857416711478
"COc1ccc([C@H](O)C[NH+]2CCC(C)(C)C2)cc1
",1.0434,0.848620752429,4.2019947017576005
"COC(=O)c1nc(-n2cccc2)sc1C(=O)c1ccc(OC)cc1
",2.96,0.521530431337,2.4235794103248587
"Cc1ccc(O[C@@H](C)C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1C
",3.28664,0.7324492213510001,2.9221529506058634
"C[C@H](N[C@@H](C)[C@H](O)c1ccc(F)cc1)c1nc2cc(Cl)ccc2n1C
",4.1385,0.690235465123,3.2661717592862622
"CC[NH+]1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
",2.1276,0.895970993904,3.4099762361766413
"Cc1csc([C@@H](C)NC(=O)Nc2c(C)cc(C)nc2Cl)n1
",3.99946,0.8089196392579999,2.9651612662503144
"COc1ccc2oc([C@H](C)NC(=O)N(C)C3CCS(=O)CC3)c(C)c2c1
",3.36332,0.868646696897,3.4113210219214807
"Cc1sc(NC(=O)CN2CCCc3ccccc32)c(C#N)c1C
",3.62792,0.91310269438,2.2665833232696926
"C[C@]1(NC(=O)c2ccc(F)cc2Cl)CCS(=O)(=O)C1
",1.7861,0.912277654988,2.865199073267405
"CCC[NH2+][C@@H](Cc1nccn1C)C1CCC(CC)CC1
",2.521,0.815708844822,3.985426963476789
"COCc1cc(-n2cnc(C(=O)[O-])c2)nc(-c2cccnc2)n1
",0.2342,0.680106597004,2.9782859268199875
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c2)cc1
",4.90032,0.378666578402,2.223628816127883
"CCOC(=O)C1(C)CCN(C(=O)C2(CC(C)C)CCCC2)CC1
",3.7847,0.701624439726,2.755541970776031
"C=C1C=C([O-])N2C(=NC(N3CCc4ccccc43)=N[C@@H]2c2ccc(OC)cc2)N1
",2.1027,0.859044635577,3.611374036396628
"Cc1cnn(-c2ccc(C(=O)NNC(=S)Nc3ccc(C)c(C)c3)cc2)c1
",3.42896,0.470493595474,2.1830761642671703
"O=S(=O)(NC1CC1)[C@H]1CC[NH+](Cc2cccc(-c3cccnc3)c2)C1
",0.9876,0.8209392346529999,4.0792941273269445
"CCO[C@@H]1C[C@H](NC(=O)NC2CC2)C12CCC2
",1.7957,0.7898647700650001,3.8449453998840295
"O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C1(c2ccc(F)cc2)CC1
",2.852,0.57559014817,3.7882336709733484
"CC(=O)N[C@H](CC(=O)Nc1cccc2cnccc12)c1ccccc1
",3.4408,0.735439846597,2.4243619994036947
"CCOc1cccc([C@@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c1
",3.9779,0.778985622068,2.816392754087225
"Cc1nonc1CN(C)C(=O)c1cc(-c2cccs2)nn1C
",2.11222,0.739209454773,2.7152042504870053
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccccc1C(=O)Nc1ccc3c(c1)OCO3)C2=O
",3.99092,0.472224064096,2.258736497065991
"CC(C)Oc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
",5.2085,0.449554051478,3.4264104753772227
"CCSc1nn(CC(=O)Nc2ccccc2F)c(N)c1S(=O)(=O)c1ccccc1
",3.1879,0.545159015953,2.423926459982765
"Cc1cccc(-n2c(NN)nc3sc4c(c3c2=O)CCC4)c1
",2.52992,0.562299916838,2.457143137406538
"COC(=O)C[C@H](c1ccccc1)c1cn(C)c2ccccc12
",3.8733,0.661652331041,2.4434769775566654
"N#Cc1ccc(OC2CCC(NC(=O)N[C@H]3[C@@H](CO)[C@H]4CC[C@@H]3C4)CC2)nc1
",2.34948,0.722999341566,4.561846723867965
"CCc1ccc(O)c(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)c1
",3.717,0.720132285336,2.747563352284008
"Cc1ccccc1NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
",4.09486,0.49858661824,2.411399102078281
"CCC[NH2+][C@@H]1CCCCCC[C@H]1[S@@](=O)c1cccc(F)c1
",2.9981,0.8815729589229999,4.39899668534781
"CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1sc(CCOC)nc1C
",1.95382,0.833227194271,4.467303183828101
"CC1=c2ccccc2=[NH+]C(=O)[C@@H]1Sc1nnc(N2CCOCC2)s1
",-1.0534,0.7910540280130001,4.0492976331511334
"CCc1nn(C)cc1CNc1ccc(C)cc1F
",3.04212,0.889439001312,2.3326154259919143
"Cc1ccccc1S[C@@H](C(=O)NCCc1ncnn1C)c1ccccc1
",3.3158199999999995,0.640282169586,2.7844316373060973
"Cc1c(C(=O)Nc2ccccc2CN2C[C@H](C)O[C@H](C)C2)cnn1C(C)C
",3.63392,0.8502978234540001,3.1103030837575547
"COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1
",3.4281,0.54644618639,2.8909771210076034
"C[C@H](N[C@H](c1ccc(F)cc1)C(F)(F)F)c1cccs1
",4.8414,0.7620578704109999,3.002907462765516
"CN(C)C1(C[NH2+]Cc2ccc(-c3ccccc3Cl)o2)CCOCC1
",2.7742,0.866529773372,3.30484685081276
"Cc1cc2c(N3C[C@H](O)C[C@@H]3C3CCCCC3)ncnc2s1
",3.51962,0.8993225616680001,3.4080614406447514
"CNC(=O)c1ccc(NC[C@@H](C)CCO)[nH+]n1
",-0.3143,0.657302569825,4.1836105692901935
"COc1cccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)c1
",4.12292,0.812073465541,2.1114679429812546
"Cc1cccc(C(C)C)c1NC(=O)COc1ccc(C(N)=O)cc1
",3.23482,0.8413338336949999,1.8423474893047052
"C[C@H](NC(=O)c1cccs1)C(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",2.8867,0.860431550397,3.864148910473181
"CCS(=O)(=O)[N-]c1cccc(C(=O)Nc2ccc(CC(N)=O)cc2)c1
",2.3216,0.787873355838,2.87418033316661
"C[C@@H](O)CCC(=O)N1CCCC[C@H]1CCO
",0.9109,0.747480818118,3.0009513315335994
"O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)[C@@H]1COCCO1
",1.7683,0.907520456134,3.299922143762145
"N#Cc1ccccc1NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O
",1.59178,0.607842153743,2.3533364881538112
"CS[C@@H]1CCC[C@@H]1NC(=O)Nc1cnc2[nH]nc(C)c2c1
",2.67192,0.810689060836,3.628293819274779
"O=C(CSc1n[nH]c(N/N=C/c2ccc(F)cc2)n1)Nc1ccccc1F
",3.2597,0.322701184993,2.322638387873525
"C[C@@H](Nc1ncnc(N(C)Cc2ccccc2)c1N)c1ccccc1
",3.8683,0.693643361644,2.553236999403694
"O[C@@H](COc1ccc2c(c1)OCO2)C[NH+]1CCCCC1
",0.2238,0.830164766983,3.9486801440161416
"Cc1ccc([C@@H]2C[S@](=O)C[C@H](C)N2)cc1F
",1.91562,0.818409689034,3.9170098619422937
"CCN[C@@]1(C(=O)OCC)CC[C@@H]([NH+]2CCC(C)(C)C2)C1
",0.7651,0.744619582923,5.021314944223162
"O=C(Nc1cccnc1-n1cncn1)N1CCC[C@H]1CC1CCCCC1
",3.629,0.8859751436740001,2.9970318610823194
"ClCC#Cc1ccccc1O[C@H]1CCOC2(CCCC2)C1
",4.1475,0.580288594458,3.761554228772128
"C[C@@H]([C@@H](C)S(C)(=O)=O)[NH+](C)Cc1ccc(C#N)o1
",-0.01242,0.840586165614,5.01765037306795
"COc1ccc(COC(=O)N/N=C/c2ccccc2)cc1
",2.9555,0.6716417464810001,1.7693059155141384
"Cc1ccc(N(C(=O)COc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1Cl
",3.37112,0.7684211886650001,2.9247987353039893
"c1csc(N[C@H]2CCSC2)n1
",2.0605,0.768433902922,3.2852236869368685
"CCc1nn(C)c(OC)c1CNC(=O)NC1(CCO)CCC1
",1.0954,0.7126485050040001,2.95281028026368
"CC(C)CC(=O)N1CCN(C(=O)COc2cccc(Oc3ccccn3)c2)CC1
",2.9696,0.711316137637,2.17889031540445
"Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
",4.2648199999999985,0.661882431425,1.5732792162758926
"CCc1ccc(C(=O)NNC(=O)NCc2cccnc2OC)cc1
",1.7968,0.734972114343,2.0371128944877555
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(OC(F)(F)F)cc1
",2.3112,0.925609140819,2.8881627509727714
"COCC[C@H](C)C(=O)Oc1ccc(C)cc1C
",2.88144,0.577643302643,2.4905656393819893
"CCCCC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)CC(=O)N2
",2.2047,0.5566557521159999,2.6988024592778075
"COc1cc(CN2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)cc(OC)c1
",2.004,0.836923981593,2.7348617506625974
"CC[C@@H](C#N)NC(=O)c1sccc1C
",2.0885,0.8299489043100001,2.9645941829272857
"O[C@@H](C1CC[NH+](Cc2c[nH]nc2-c2ccccc2)CC1)C(F)(F)F
",1.7948,0.8005717118510001,4.401159178076799
"CCC[C@H]1CN(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)CCO1
",3.0562,0.836065821504,2.90278542242069
"COc1ccc2c(c1)OC(=O)[C@@H](CC(=O)NCCC1=c3ccc(OC)cc3=[NH+]C1)[C@H]2C
",-0.1964,0.491605012588,4.228346245102349
"CC[NH+](CCn1cnc2ccsc2c1=O)[C@@H](C)c1ccc(F)cc1
",2.2631,0.7452272411,4.011960197402764
"CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1
",2.17542,0.8244003916310001,2.973652154043561
"Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CC[C@H](C)[C@H]2CCCC[C@@H]21
",2.6831400000000003,0.893352549592,3.6738835206807865
"CC1CCN(C(=O)[C@H](NC(=O)N[C@@H](C)c2cccs2)c2ccccc2)CC1
",4.1081,0.782979957184,2.9499649818594516
"CCOC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1
",2.6327,0.928928692634,1.7103666973552478
"CC[NH+](C)C[C@@H]1CCN(C(=O)Nc2cccc3c2CCCC3)C1
",1.9538,0.880089074453,3.8109286431451137
"Cc1nc(-c2ccc(NC(=O)c3ccc(-n4cncn4)cc3)cc2)cs1
",3.95152,0.576842997945,2.05872989432196
"NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)on2)CC1
",1.7406,0.942081745199,2.2780174665860145
"COc1ccc(/C=C/C(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
",2.99492,0.657119849618,2.1761254542655277
"O=C(NC[C@@H](O)c1ccoc1)c1ccccc1Cl
",2.3964,0.892585914581,2.543091347590007
"Cc1nc(N(C)CCOc2ccccc2)c2c([nH+]1)CC[NH2+]CC2
",0.38132,0.88712808994,4.050595800528369
"O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCC(CO)CC1
",-0.165,0.779937958225,2.8904986037036733
"C=CCN(CC=C)C(=O)c1ccccc1C(=O)c1ccccc1
",3.7318,0.560648513103,2.0880936191276813
"c1ccc(-c2cnc(CN[C@@H](C[NH+]3CCCC3)c3ccccc3)s2)cc1
",3.3197,0.661415213225,3.7113438029865686
"C[C@H](NCc1ccnc(O[C@@H]2CCOC2)c1)c1ccc2ccccc2c1
",4.2533,0.6937478800210001,3.0142015764181576
"Cc1ccc(Sc2ccc3nn(CC(=O)Nc4ccccc4C)c(=O)n3n2)cc1
",3.29774,0.5414546820399999,2.3821985637825787
"CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc21
",4.7404,0.427608552356,2.384756224001288
"CC1(C)CSC[C@](O)([C@H]2Cc3ccccc3N2)C1
",2.9174,0.809860745689,3.982859335241765
"CCc1nn(C)cc1CNC(=O)NC1CCN(c2ccccc2)CC1
",2.4507,0.877670802151,2.3074589284843348
"CC(C)Cn1ccnc(NCC[S@@](C)=O)c1=O
",0.6897,0.828464577481,3.2983562748334934
"CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1O
",2.9709,0.449930016664,2.9534220309021237
"COc1ccc(CC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)cc1
",3.2748,0.829585589884,2.6709614337944867
"COc1cc2ccccc2cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
",1.3085,0.7979617785259999,2.615435826979436
"C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1
",2.69818,0.852322001132,2.566309403215936
"COC[C@@H](O)C[NH+]1CCC(N[C@@H]2CCCc3ccc(C(C)C)cc32)CC1
",1.8316,0.699053287685,4.3326343868509705
"CCCCNC(=O)C[NH+]1CCC(c2nnc3ccccn23)CC1
",0.4079,0.775175286978,3.546139084110459
"COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)ncnc32)c1
",0.2163,0.731186508582,2.3880092006146985
"CCc1n[n-]c([S@](=O)CC(=O)Nc2ccc(OC(F)F)cc2)n1
",1.3439,0.824085541558,3.7946411612008846
"Cc1nc2ncnn2c(C)c1CCC(=O)NCCc1ccc(Cl)cc1Cl
",3.33944,0.6857646284209999,2.391515263963134
"COC(=O)c1cccc(SCCS(=O)(=O)c2ccc(C)cc2)c1
",3.34762,0.5795727853239999,2.0021847248969102
"COC(=O)ON1C(=O)c2ccccc2N[C@H]1c1ccccc1[N+](=O)[O-]
",2.8593,0.514107344993,3.1413134279751223
"Cc1oc(-c2cccs2)nc1C(=O)O[C@@H](C)c1nc2ccccc2n1C(F)F
",5.37432,0.405204748494,3.1260371978605037
"Cc1ccc(N2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1Cl
",5.19332,0.520015368751,2.1876993883584483
"COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)cc2)cc1
",4.80628,0.502347905081,2.7096875406350964
"Cc1cc(C)n2nc(C(=O)NCc3ccc([N+]4=CCCC4)cc3)nc2n1
",2.17974,0.735048454631,3.083516874079045
"C[C@@H]1CCC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])c(F)c2)[C@@H]1C
",2.622,0.6788504619329999,4.288873545621764
"N#C[C@@H]1CN(C(=O)c2ccc(C#CCO)cn2)CCO1
",-0.21002,0.7377978344760001,3.3914293926265846
"O=C(Nc1ccc(-n2ncnn2)cc1)c1cc(=O)c2cc(Cl)ccc2o1
",2.6744,0.594400199437,2.4781316433098137
"Cn1cc(C[NH+](C)CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cn1
",1.3283,0.792481976684,3.6933869238604258
"COc1cccc(OCC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)c1
",2.72292,0.872127168379,1.8315910355077456
"COc1ccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
",3.2022,0.638264182795,1.6976280574831757
"CC(=O)N1CC[C@@H](C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C1
",2.8241,0.829609965976,2.667134441526329
"C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)NC1=S
",1.4418,0.31762658262,2.7557537030678616
"Cc1cc(C)n2nc(SCC(=O)c3ccc[nH]3)nc2n1
",2.0442400000000003,0.589534200336,2.67501215166674
"Cc1csc(Sc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])n1
",3.47542,0.384368184887,2.6808307373998908
"CCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c1C
",3.20171,0.6940855892569999,2.8584778722271587
"Cc1nn(CCCC(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2nccn12
",2.17342,0.753731618598,3.041114239857973
"CCOc1cc2c(cc1NC(=O)c1ccc[n+]([O-])c1)O[C@H](C)C2
",2.2944,0.6950851083230001,2.9886847373843164
"OC[C@@H]1CC[NH+](Cc2cc(F)cc(Br)c2)C1
",0.9853,0.864024524836,4.657467135729403
"CC[NH2+][C@H](C)[C@H](C)Cc1ccc(OC)c(OC)c1
",1.8542,0.808860055874,3.5698071789946497
"C[C@H](SCC(=O)N[C@H]1CCSC1=O)c1c(F)cccc1F
",2.9073,0.8935119909020001,3.405585516887511
"C[C@H]1CC[C@@H](C(=O)N2CCOc3ncccc32)O1
",1.3745,0.761052342292,3.624847814183637
"COc1ccc(-c2noc(-c3nnn(-c4cccc(OC)c4)c3C)n2)cc1
",3.3099199999999995,0.5278526439710001,2.213133062429737
"C[NH+](Cc1ccc(C#N)cc1)Cc1noc(-c2ccccc2)n1
",1.82318,0.7859654048870001,3.4613656911951445
"Cc1ccc(NC(=O)CCC2CCCCC2)c(N)c1
",3.87622,0.78112731253,1.8820258666014384
"Cc1ccc(N2CCCN(C(=O)CCc3cccs3)CC2)nn1
",2.51802,0.8629800055679999,2.2474215180943844
"CC[C@@H]1CN([C@@H](C)c2nc(C)no2)CC[NH+]1CCOC
",0.06452000000000001,0.822245047271,4.917691992175209
"Cc1ccc(/C=C\C2=N/C(=C\c3cccc(F)c3)C(=O)O2)cc1
",4.14372,0.606854597969,2.384449563183624
"CCc1noc(CC)c1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
",2.80298,0.855417270335,2.722425487259548
"COC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",2.1035,0.8336468082170001,2.176354578546441
"[NH3+]CCCn1nnnc1[C@H]1CN2CCC[C@H]2CO1
",-1.1592,0.770853364164,4.361025407127704
"Cc1ccc(C(=O)N(C)Cc2nnn[n-]2)cc1
",0.40942,0.7795651277619999,3.265679081840556
"Cc1noc(C)c1[C@H](C)CC(=O)OCc1nc(C2CC2)cs1
",3.86234,0.731943216868,3.303479895949748
"C[C@@H](NC(=O)C(=O)Nc1cccc2cccnc12)c1ccc2c(c1)CCCC2
",3.9295,0.660567143936,2.6514371113085176
"NC(=O)C1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccccc2)CC1
",3.0152,0.6610785774669999,2.3880067024214484
"CCOC(=O)C1(C)CCN(C(=O)NCC(C)(C)c2cccc(OC)c2)CC1
",3.3476,0.759002688212,2.485419932731993
"CNC(=O)CC1CC[NH+](Cc2ccc(Oc3cc(F)cc(F)c3)cc2)CC1
",2.6881,0.8118932742899999,3.337426461338522
"C[C@@]1(C(=O)Nc2cccc(/C(N)=N/O)c2)CCCO1
",1.2887,0.334900994232,2.967099184255197
"O=C(Nc1c[nH]cc(Br)c1=O)c1ccon1
",1.3777,0.880841757246,3.0678746291944865
"CCCc1cc(C(=O)N2CCCC[C@@H]2C)[nH]n1
",2.3768,0.874610668038,2.9155859989137607
"OC[C@@H]1CCO[C@H]1c1ccsc1
",1.818,0.764562050188,3.634016265744953
"CCC[NH+](C(C)C)[C@@H](C(C)C)[C@H](N)c1ccccc1
",2.4143,0.7774788349230001,4.2739537278971715
"Cc1cc(C)c(NC(=O)Cn2cnc3cc(Cl)ccc3c2=O)c(Cl)c1
",3.95884,0.726922308365,2.1223682930328303
"COc1cc(OC)c(CCNC(=O)c2ccc(C)nc2)c(OC)c1
",2.38832,0.8443846949680001,2.0739930795353683
"Cc1csc(C[C@@H](C)C[C@H](C)Br)n1
",3.80362,0.7289912485690001,3.5787535752250617
"COc1ccccc1[C@@]1(O)CCCN(C(=O)c2ccnn2C(C)C)C1
",2.5964,0.924002589643,2.9957824389641328
"COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(C)[C@H]1c1ccc(C)cc1
",2.15312,0.791910515229,3.0552181508488925
"CC(C)OC(=O)NCc1ccc(NC(=O)N[C@@H]2CCCC2(C)C)cc1
",4.0214,0.7254981868699999,2.8027536381996807
"Cc1ccc(CNC(=O)NCCC(=O)N(C)C)c(N(C)C)c1
",1.3385200000000002,0.8425782721539999,2.2231293545791946
"Cc1cc(C)c2c(c1)CCCN2C(=O)c1ccncc1F
",3.43054,0.7868791737209999,2.358117935947164
"O=C(CNC(=O)c1cccs1)/N=c1\[nH]c2ccccc2n1C1CCCC1
",3.0033,0.7346337054850001,2.7695058052531345
"CCc1nn(C)cc1NC(=O)CCCc1nc(C(C)(C)C)no1
",2.6244,0.881477449269,2.7132628498969105
"COc1ccc(NC(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1
",3.6571,0.5559890896809999,2.2295886985088167
"COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(F)c4)no3)CC2)cc1
",4.4791,0.393000378064,2.3539487578149494
"Cc1ccc(-c2nnc([S-])n2-c2cccc(C)c2)cc1
",3.4569400000000003,0.6591566745390001,2.4880769289946763
"C[C@@H](c1ccccc1Cl)[NH+](C)C/C([O-])=N/c1nncs1
",0.8577,0.6680459076199999,4.736199345882398
"CC(C)OCC[NH+]1CCC(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1
",-1.1765,0.496386210978,5.253802072867071
"C[C@@H](CC#N)Nc1cc[nH+]c(C(=O)NCc2ccccc2)c1
",2.14478,0.859695035495,3.637397856677545
"C[C@@H]1C[C@@H]([NH2+]C[C@H](O)c2ccccc2)CS1
",1.1774,0.836494014518,4.495845587086715
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C[C@H](O)c1ccccc1
",2.9104,0.735645071524,2.9963925989091815
"COc1cccc(CNC(=O)Nc2cccc(-c3noc(C)n3)c2)c1
",3.37532,0.729949521959,1.9727685438689504
"Cc1nn(Cc2ccc(C(=O)N[C@@H](C)c3cccc(-n4cccc4)c3)cc2)c(C)c1[N+](=O)[O-]
",4.7381400000000005,0.31512070099100004,2.8380622304614
"Nc1[nH+]cccc1CN1CCC[C@@H](c2[nH]ncc2Cc2ccccc2)C1
",2.7764,0.740261020771,3.5955165763670363
"Cc1cc(NC(=O)NCCc2ccccn2)ccc1C(N)=O
",1.85312,0.7906397193800001,1.9517451934150465
"COc1cc(C)ccc1OCC(=O)Oc1ccc2ccc(=O)oc2c1
",3.09442,0.398530471355,2.0828809219837936
"Cc1cnc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cn1
",3.76212,0.6926881861409999,2.739235874909376
"C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
",2.7833,0.6710256078369999,4.720195989685161
"O=C(C[C@@H]1CCCO1)NC[C@H]1C[C@]12CCc1ccccc12
",2.5758,0.920959003468,3.920822063959476
"Cc1cnc(CN2C[C@]3(CCCN(C(=O)COCC(N)=O)C3)CCC2=O)cn1
",0.01812,0.753306984819,3.7623094995490933
"CC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)c1ccc(C)cc1F
",1.17772,0.8505289726880001,3.6042426609007143
"Cc1ccnc2nc(C(=O)Nc3ccnn3Cc3cccc4ccccc34)nn12
",3.08302,0.508771722701,2.504776414733895
"CC(C)c1ccc(/C=N/n2c([S-])nnc2-c2ccncc2)cc1
",3.2515,0.537543935249,2.8847425701766305
"CCn1c(=O)c2ccccc2n2c(CSc3nc(C)c(C)o3)nnc12
",2.96124,0.518829001391,2.660255786555842
"CC[C@@](C)([C@@H](Cc1ccc(F)cc1Cl)NC)[NH+]1CCCC1
",2.457,0.824144328184,4.4912719890360515
"O=C(NCc1ccon1)c1cccs1
",1.6661,0.841108658334,2.3424486907578044
"CCc1nn2c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c(C)nc2s1
",3.67256,0.700223035746,3.5850166960507566
"O=C(Cc1cc(F)c(F)cc1F)NCC1CCN(c2cc[nH+]cc2)CC1
",2.4933,0.8281063912209999,3.1574687826029546
"CCC1(CNC(=O)C[C@H](C)NC(=O)C2CCCC2)CCC1
",2.7679,0.753988871981,2.823113800104844
"CS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1
",3.0894,0.610021884885,2.046169434703629
"COC[C@@H](O)C[C@@H](C(C)=O)C(C)C
",1.245,0.6900196509819999,3.3142370117884976
"CC(C)C(=O)N1CCC(=NOCC(=O)N[C@H](C)C(C)C)CC1
",1.7981,0.7657403869480001,3.058636076085256
"C[C@H](C1CC1)N(C)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",1.8463,0.8310082538770001,4.318742693709933
"CN1C(=O)C[C@@H](N[C@@H]2CC[NH+]3CCC[C@@H]3C2)[C@H]1c1ccc(F)cc1
",0.8968,0.875933340617,5.034481023584761
"CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(N)=O
",0.8803200000000001,0.794260452283,2.5134253176112966
"COC(=O)c1cncc(Oc2cc([N+](=O)[O-])ccc2C)n1
",2.27212,0.483596410218,2.3287908352862807
"CCOc1cc2c(cc1/C=C/C(=O)Nc1ccc(OC)nc1)O[C@H](C)C2
",3.4642,0.7873098675390001,2.8911758036262634
"COc1cc(C[NH+]2CCC([C@@H](O)c3nccn3C)CC2)ccc1F
",1.0963,0.8721954525460001,4.07821392920802
"O=C1C[C@H](c2ccccc2)c2c([O-])nc3ncnn3c2N1
",0.672,0.719180180843,3.5527139044662817
"CC(C)(C)[C@H]1CCc2sc(C(=O)N[C@@H]3CCC(=O)NC3)cc2C1
",2.9075,0.866200812647,3.3597062218164435
"Cc1cc(NC(=O)[C@H](C)OC(=O)c2cc(C)n(C3CC3)c2C)on1
",2.92026,0.843979089349,2.9071545731342283
"CCc1nnc(NC(=O)c2ccc(C)o2)s1
",2.25422,0.8905627928479999,2.1994407830406377
"Cc1cc(C)cc(C[C@H](C)NC(=O)N2CCC[C@H]2c2ccc[nH]2)c1
",4.10924,0.8400646122480001,3.202114948533985
"C[C@@](O)(CNC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
",2.8499,0.444443353293,2.662843270306704
"CCn1nc(C)cc1C[C@H](CBr)c1cccc(F)c1
",4.07172,0.729886203565,2.9983026675643405
"CN(C)C(=O)Cc1coc2ccc3ccccc3c12
",3.2167,0.6915196323989999,2.1340720204475936
"COc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ccc(OC(F)(F)F)cc1)[NH+]=2
",-1.3367,0.594465541029,3.9386187088707407
"O=C([O-])c1cc(-c2ccccc2)nc(Nc2nc3ccccc3s2)n1
",2.8604,0.605749833549,2.4791049769564104
"CCc1nc(C(=O)Nc2ccc(C(N)=O)cc2)n[nH]1
",0.7183,0.7629440224840001,2.2348860988220505
"COc1ccc(N2C[C@@H](C(=O)Nc3nnc([C@@H]4CC(=O)N(c5ccccc5C)C4)s3)CC2=O)cc1
",3.36722,0.55619475148,3.175314569324245
"C[C@H]1C[C@@H]1C(=O)NC1(C(=O)NCC2CC2)CCCC1
",1.5976,0.799111543958,3.1952567755032217
"CCc1nsc(N2CCN(Cc3nc(-c4ccsc4)no3)CC2)n1
",2.5342,0.68932461784,2.6396980260918603
"Cn1nc(C(C)(C)C)cc1NC(=O)C[NH+]1CCCN(CC(F)(F)F)CC1
",0.809,0.831064989115,4.181746186756645
"O=C(CSc1ccccc1Br)c1c[nH]c2ccccc12
",4.9054,0.514918300028,2.0299823736407743
"Cc1cnc(C[NH2+][C@@H](C)[C@@H](C)O)cn1
",-0.38228,0.715043233089,4.475733092227054
"CC(C)(O)C(=O)N/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12
",3.0497,0.540580021861,2.355953409379362
"Cc1nnc(SCC(=O)Nc2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)o1
",2.14642,0.7055679645440001,3.3627378626976965
"COC(=O)c1ccc2c(=O)n(Cc3cccc(C)c3)c([S-])nc2c1
",2.44562,0.416502003646,2.5173179934274468
"CC(C)NC(=O)c1cccc(-c2cccs2)c1
",3.5533,0.858879445362,1.7687511972251713
"C[C@@H]1CCc2c(sc3ncnc(NN)c23)C1
",2.1017,0.588000520307,2.9881625830569885
"CN1C[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3F)CC2)CC1=O
",1.0248,0.9000241995630001,2.5997230983047928
"c1ccc(-c2noc(-c3cc(N4CCCC4)[nH+]c4ccccc34)n2)cc1
",3.9711,0.545121152459,2.990856708398571
"COc1cc(C)c(N)cc1S(=O)(=O)N(C)[C@H](C)C(C)C
",2.25082,0.848466061533,2.8398604952700714
"CCC[C@@H](NC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
",3.5998,0.7565162956139999,2.422296021921481
"CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)c1cccc(F)c1
",3.98652,0.702569696755,2.113602713492281
"O=C(CCC(=O)c1ccc(F)c(F)c1)NCCc1cccc(F)c1
",3.4257,0.772006293312,1.9012323447477684
"C[C@H]([NH2+]Cc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1N(C)C
",3.2245,0.656149088983,3.2096731155820217
"O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cccnc1Oc1ccccc1
",3.8922,0.451330622378,2.3134418445981493
"COc1cc(OC)cc([C@H]2CCN(C(=O)N[C@H]3CC[NH+]4CCCC[C@H]34)C2)c1
",1.4124,0.8467150683319999,4.499162535889077
"COCCN1C(=O)C([O-])=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc2ccccc12
",2.8754,0.549348319678,2.979735795500776
"O=C([O-])c1cc(F)c(F)cc1NS(=O)(=O)c1ccc2c(c1)CCC2
",1.6178,0.91372881655,2.5872307060879205
"C[C@@H]1CCC[C@@H]([NH+]2CCC(N[C@@H](CO)c3cc(F)c(F)c(F)c3)CC2)C1
",2.3529,0.695978014735,4.670073987466761
"Cc1cc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)n([C@H]2CCS(=O)(=O)C2)n1
",2.6579200000000003,0.479902280164,2.9569775774742126
"Cc1cc(Br)cc(C)c1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
",5.21674,0.511579963821,2.139289038761099
"Cc1nc([C@@H]2CCCN2C(=O)CN2Cc3ccccc3C2=O)[nH]c(=O)c1Cc1ccccc1
",2.98862,0.651591520845,3.032784602147439
"CC[C@H](NC(=O)N[C@@H](C)c1ccc(C)c(F)c1)C(=O)N1CCOCC1
",2.13172,0.85688892662,2.920899394885474
"C[C@H](NC(=O)CO/N=C/C(=O)Nc1ccc(F)cc1)c1ccco1
",2.237,0.601626340302,2.81819763961526
"O=C(NCc1cccnc1)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1
",3.5932,0.519345340028,2.526483926046112
"CSc1ccc(NC(=O)C(=O)NCC[NH+]2CCC[C@@H](C)C2)cn1
",0.173,0.542458536129,4.335605178917033
"CC[NH+](C[C@H](O)C[NH2+]C)C(C)C
",-2.1463,0.45054767435,6.240269254046973
"C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2)nc2ccccc2c1=O
",3.215,0.216850040731,2.254516967739587
"CC(=O)Nc1nc2nc(C)cc(C)n2n1
",0.6995399999999999,0.756359182595,2.3926832126125483
"CCS(=O)(=O)c1ccccc1NC[C@H]1CC[C@H](C(=O)[O-])O1
",0.1896,0.8256911815019999,3.5377064717946727
"CCCCOc1ccc(-c2[nH]ncc2Oc2ccccc2)c(O)c1
",4.7535,0.588069237557,2.312689287506501
"NC(=O)[C@@H]1CCC[NH+]1CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",-1.224,0.530765056918,4.019909287884774
"CCOC(=O)N1CCC(NC(=O)[C@@H](CC)n2c3ccccc3c3cn[nH]c(=O)c32)CC1
",2.5660000000000003,0.651547306461,3.1092948864098684
"Cc1noc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)n1
",3.08612,0.379405958751,2.435474575724616
"C1=C(c2ccccc2)CC[NH+](Cc2cc(-c3ccccc3)no2)C1
",3.2138,0.788547010229,3.5879474133709137
"O=C(Cc1ccc(-n2cnnn2)cc1)N1CCC[C@@](CO)(CC2CC2)C1
",1.606,0.858350252528,3.1172950219214814
"Cc1cnc([C@H](C)NC(=O)NC[C@@](C)(O)c2cccs2)s1
",2.78092,0.786470768328,3.608515225110324
"Cc1ccc(NC(=O)c2cnc(N3CCCC3)nc2)cc1F
",2.77662,0.941146273518,1.9930706099340103
"Cc1ccc(S(=O)(=O)N2CCC(c3cc(C(=O)N[C@@H]4CCCOC4)on3)CC2)cc1
",2.46012,0.776804020872,2.9831320231566547
"O=C(CCCn1ccc2cc(Cl)ccc21)NNC(=O)C(=O)NC1CC1
",1.5009,0.561014192271,2.348991016396424
"Cn1nc(CNC(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)c2ccccc2c1=O
",2.3653,0.655563792396,2.7500655534161935
"O=S(=O)(c1c[nH]cn1)N(CCC(F)(F)F)C1CCCCC1
",2.6855,0.901167484665,3.0721192172491456
"COc1c(C[NH2+][C@@H](C)c2nnc3n2CCC3)c(C)nn1C
",0.09942,0.870392559164,4.056603796957786
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(Cn3cc(C)cn3)on2)C1
",0.38162,0.807668958923,3.326185296106991
"CCc1ccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1
",4.44154,0.5798952016260001,2.855728202558648
"CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(-n3nnnc3C)ccc2F)c1C
",2.50966,0.697960927825,2.4621809520855464
"C[C@H](Cl)c1nc2cnccc2n1C[C@@H]1COCCO1
",2.1465,0.811922854362,3.4324014500594338
"Cn1cc(S(=O)(=O)N2CCCSc3ccccc32)cn1
",2.1112,0.855756632065,2.530914985674837
"COc1cccc(C[NH+]2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c1
",3.1051,0.5913993894380001,3.857586059832068
"O=C(COc1ccccc1F)N/N=C/c1ccccc1O
",2.0604,0.656166673886,1.9544974665860175
"C[NH2+][C@@H](COC(C)C)C1CCC(C(C)(C)C)CC1
",2.8257,0.7985524857340001,3.9019281122958898
"O=C(c1cnc(Nc2ccccc2)nc1)N1CCC2(CC[NH2+]CC2)CC1
",1.7998,0.889526471871,3.5599409519914103
"CCOc1c(/C=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)cccc1OC
",2.7984,0.573007876538,2.245872050977136
"CC(C)[C@@H](C#N)N1CCN(C(=O)c2cc(Cl)c[nH]2)CC1
",1.97408,0.931910764476,3.1112720131639438
"CCS(=O)(=O)C[C@H](C)NC(=O)N[C@H]1CCCC[C@@H]1O
",0.4123,0.6984617495909999,3.4113329134175334
"O=C(NCc1ccccc1Cl)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21
",3.2262,0.90177958553,2.9622562135349693
"CCCN(CC1CC[NH2+]CC1)C(=O)c1ccccc1SC
",2.2341,0.8204576480169999,3.303927466586016
"C[C@H]1CCC[C@@H](OC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)C1
",3.197,0.7347361706100001,3.1467975277195057
"O=C(NC[C@@H](c1ccccc1)N1CCOCC1)c1cc(=O)c2ccccc2o1
",2.5963,0.736949817799,2.594822623086712
"CCCNC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
",2.188,0.802011603988,2.0230952825709263
"CC[C@H]1CN(C(=O)c2cc(OC)ccn2)CC[C@H]1c1ccccc1
",3.7461,0.835159548364,2.8705425011603865
"CC(=O)NCCCC(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1
",0.6329,0.7791445804899999,2.623465664099834
"Cc1cccc(C2(C(=O)NC3CC[NH+](CC(N)=O)CC3)CCCC2)c1
",0.45562,0.74067223067,3.535941160336989
"CC1CC[NH+]([C@H](C)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
",1.89,0.659068050111,3.8599733511830383
"NC(=O)c1ccc(NCc2cc(Cl)cs2)cc1Cl
",3.7659,0.876325729815,2.3268249644534524
"Fc1ccc([C@H]2[NH2+]CCc3c2sc2c3CCCC2)cc1
",2.9749,0.822484906634,3.868682230065685
"C[C@@H]1Cc2cc([N+](=O)[O-])ccc2N1C(=O)CCN1C(=O)CCC1=O
",1.4115,0.476459692034,2.8782407700142727
"Cc1cc(C(=O)N(C)C/C(N)=N/O)sc1Br
",1.63742,0.388773392469,2.882315508315365
"Cc1ccc(N)cc1S[C@@H](C)C(=O)NC(N)=O
",1.25272,0.564018809367,2.7165819604522223
"COCCOc1cc(N[C@H]2CCC[C@@H]2C)ccc1OC
",3.3209,0.763326530036,2.7082067634648155
"CC(C)c1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccccn3)C2=O)cc1
",2.8549,0.658612129797,2.7080614065368653
"Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2ccccc21
",1.5158,0.917199226379,2.0420876882287797
"CC(C)(C)OC(=O)CCSc1nnc(-c2ccco2)n1N
",2.0758,0.514978389082,2.4794918962942383
"O=C(NCC1CC1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1
",3.2182,0.917542488206,2.3734927686344616
"CCn1nccc1C[NH+](C)C[C@@]1(O)CCC[NH+](C)C1
",-2.0427,0.611784245669,5.782241442402421
"COc1ccccc1/C=C/CN1CCN(C(=O)c2ccccc2O)CC1
",2.872,0.892101216695,2.0640984125405826
"CC(=O)NCCNC(=O)C[NH+]1CC[C@@H](C(=O)[O-])[C@H]1C
",-3.7181,0.433381861602,4.961132913417533
"Nc1nc(NCc2ccc3c(c2)CCC3)cc(-n2cccn2)n1
",2.3453,0.773786783073,2.4694655648290382
"Cn1c(=S)n(CCSc2nc3ccccc3n2-c2ccccc2)c2ccccc21
",5.84049,0.261921988025,2.348673247313082
"COc1ccc(Br)cc1C(=O)NC(=S)NC1CCCCC1
",3.3947,0.784333354516,2.0498180663252583
"C[C@@H](NC(=O)c1ccc(C(F)(F)F)nc1[O-])c1ccc2c(c1)OCCO2
",2.4362,0.90076422718,3.1554306373060967
"Cc1ccc(Nc2ccncc2[N+](=O)[O-])c(Cl)c1
",3.69522,0.658475286502,2.1322477336842223
"N#Cc1cccc(COc2cccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2)c1
",4.95118,0.439792223487,2.0759577920653154
"C[C@@H](NC(=O)N[C@H]1CCC[C@@H]1C(N)=O)c1ccccc1Cl
",2.3542,0.7981150290379999,3.0727131574963504
"Cc1cc(C(=O)CN2CCO[C@@H](C(N)=O)C2)c(C)n1C1CC1
",0.8086399999999999,0.829868254919,2.9673348896445777
"COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=S)Nc2ccccc2)CCC3)CC1
",3.64022,0.39123600404,2.6613446460527843
"Cn1cc(Br)cc1C(=O)NNC(=O)c1ccnc(Cl)c1
",1.9108,0.640464742148,2.361091180006822
"CCCc1nn(C)c2c1[nH]c(=S)n2-c1cc(C)cc(F)c1
",3.82161,0.723951375101,2.9337507822358835
"N#C[C@@H]1CCCCN1[C@@H]1CCOC2(CCOCC2)C1
",2.09268,0.7302962062899999,4.198140235264507
"COc1ccc(CNC(=O)N2CCN(CCn3cc[nH+]c3-c3ccccc3)CC2)cc1
",2.5052,0.638073845836,2.839361522706371
"Cc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1
",4.1310400000000005,0.6448663085140001,1.976289243774344
"Nc1cc(N)nc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n1
",3.3574,0.462350895159,3.0885841184832166
"OC[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)O[C@H](CO)[C@@H]1O
",-0.8244,0.59675381703,3.6022386283808245
"COc1ccc(NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)cc1
",2.9615,0.868650369382,2.4395269348552815
"O=C(Cc1cccc2cccnc12)NCc1n[nH]c(=S)n1C1CC1
",2.68269,0.698008024684,2.446798690277644
"Cc1ccoc1C(=O)N1C[C@@H](n2cccn2)Cc2ccccc21
",3.22872,0.71874244082,3.1212297554890576
"Cc1csc(C[C@@H](Cc2ccc(Br)cc2)C(=O)[O-])n1
",2.36532,0.8410444580959999,3.152034162484515
"CC(C)(C)C(=O)CC1=NC(=O)/C(=C/c2cc3ccccc3nc2N2CCOCC2)S1
",4.0895,0.664281459622,2.851588964864888
"CCN(CCC(=O)OC)C(=O)c1cc(-c2csc(C)n2)cn1C
",2.48222,0.7602294247560001,2.565210102644164
"O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccsc1
",3.8006,0.903492680367,3.2471184346593933
"CC(C)OCCCNC(=O)N1CC[C@@H](C)[C@H](O)C1
",1.2138,0.737573906893,3.095562281035466
"C[C@@H](O)CN1CCN(C(=O)c2cnn(-c3ccccc3F)c2)CC1
",1.15,0.923939738548,2.6570446984387885
"CNC(=O)CC1CCN(C(=O)c2cc(F)ccc2Br)CC1
",2.5765,0.902023535902,2.1227600660555126
"CCOc1ccc(CC(=O)NC(C2CC2)C2CC2)cc1
",2.9326,0.821822975784,2.037393817369459
"C[C@H](C(=O)NC(N)=O)N1CCN(C(=O)c2ccccc2)CC1
",0.0278,0.8463513935160001,2.271119744625661
"Cc1sc2ncn(Cc3coc(-c4ccccc4)n3)c(=O)c2c1C
",3.77814,0.5536851659359999,2.347054208672292
"COc1ccc(C(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1OC
",0.64062,0.7871543887350001,2.140811147500946
"CCCC1CCC(NC(=O)NC[C@@H](O)C2CCOCC2)CC1
",2.432,0.705157281595,2.890549505029192
"COc1ccc2c(c1)OCC(C(=O)NNC(=O)c1ccccc1Cl)=C2
",2.5856,0.8246840132350001,2.287530976154974
"Cc1ccc(Cl)cc1NC(=O)CSc1cn[nH]n1
",2.49732,0.8445068539280001,2.2365991363991546
"CC[C@@H]1CC[C@](C#N)([C@H](O)c2ccc(Br)cc2)C1
",4.20258,0.873103286838,3.792409875522941
"O=C(c1cccc(OC[C@H]2CCCO2)c1)N1CCN(c2cccc[nH+]2)CC1
",2.0209,0.8142610332860001,3.3851803789112256
"C/C(=N/N1CCN(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
",3.7944,0.459285239865,2.2608508028071963
"C[C@H]1CCC[C@](O)(CNC(=O)Cc2c(F)cccc2F)C1
",2.5647,0.895181447835,3.0727717237840637
"CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC
",2.7829,0.475825426073,3.348416422338905
"C[C@H](C[C@H]1CCC[NH2+]1)Nc1ccc(F)cc1[N+](=O)[O-]
",1.6502,0.6350449580799999,4.21419187095929
"CC[C@H](C)C(=O)N1CCC[C@H](C(=O)Nc2ccc(-n3cccn3)c(Cl)c2)C1
",3.7489,0.82307213979,3.019932516955935
"COc1ccc(OC)c(-c2csc(NC(=O)[C@H](C)OC)n2)c1
",2.8007,0.879807950528,2.517710665180516
"O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@@H]1CC(=O)N(c2ccccc2)C1
",3.4966,0.6412852300299999,2.5729748921447566
"O=S1(=O)CCN=C2SC=C(c3cccc4ccccc34)N21
",2.8864,0.80615481296,3.0307132295116137
"COc1ccc(OC)c(-c2csc(=O)[nH]2)c1
",2.1206,0.8925880689799999,2.350173090732948
"Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1
",0.10792,0.546957750948,5.0411207247594385
"Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H](CO)C(C)C
",2.24474,0.8183788810079999,2.9687513220213737
"CC(C)n1c[nH+]cc1[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]
",0.1988,0.8743629441609999,4.420984546784169
"Cc1nn(C)cc1[C@H](C)NC(=O)N[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
",3.54952,0.869867945997,3.662149853419239
"COC(=O)NNC(=O)CCC(=O)[O-]
",-2.0963,0.524978514206,2.862437940054076
"CC[C@H](C)Sc1nnc(NC(=O)[C@H]2CCCN(C(=O)N(C)C)C2)s1
",2.7608,0.632407474045,3.2320734224130465
"C[C@H]1OCC[C@H]1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
",1.4723,0.759711251973,3.399944127326945
"Cc1ccc(N2C(=O)[C@@H](C(C)C)NC(=O)[C@H]2C)c(C)n1
",1.57434,0.8989776895,3.3419591582398507
"COc1cc(OC)c(C2=CCN(c3ccc(C#N)cc3F)CC2)c(OC)c1
",4.0168800000000005,0.769462168192,2.5014648282347824
"Cc1csc(C[C@H](N)c2ccc3nccnc3c2)n1
",2.63722,0.791619924197,2.897541664793525
"CC(C)c1nncn1CCNC(=O)[C@@]1(C)CCCc2ccccc21
",2.8119,0.912941288295,3.2791259201582474
"CCNC(=S)N/C(=N/O)c1ccccn1
",0.7014,0.230698044247,2.7519111407819388
"Cn1c(CN2CCOC[C@H]2CC(=O)[O-])nc2ccccc21
",-0.0859,0.810388685174,3.2256736144284512
"COc1ccc([C@@H](C)NS(=O)(=O)Cc2ccccc2)cc1OC
",2.8844,0.8381636644580001,2.2918834688931935
"C[C@@H](Nc1nc2ccc(F)cn2n1)C(=O)N(C)C
",0.757,0.88900258764,3.1610214796428275
"C[C@@H](CNC(=O)CS[C@@H]1CCS(=O)(=O)C1)N1C[C@@H](C)O[C@H](C)C1
",0.5206,0.755291386434,3.878823515241288
"COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)Cn2nc(C)cc2C)cc1
",3.59714,0.8564561883290001,3.4822894243851965
"CNC(=O)CCNC(=O)c1ccc2c([O-])[nH]c(=S)nc2c1
",0.23189,0.717662996717,2.8536245222889334
"C/C=C/C=C/C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
",3.0396,0.6621925210440001,2.950594666319516
"Cc1ccc(CN(C)C(=O)c2cccc(CN3C(=O)CSC3=O)c2)o1
",3.05562,0.811934338069,2.3737736537590592
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)c1C
",4.290780000000002,0.7109372560789999,2.2226068657588267
"N#CCCN(c1cc2c(cc1Br)[C@H](N)C(=O)N2)C1CC1
",2.28348,0.886062052718,3.593624180996112
"O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCO[C@@H](c2ccc(Br)cc2)C1
",2.0142,0.617365222495,3.4802487192461165
"CN(C(=O)NCC(C)(C)NC(=O)OC(C)(C)C)[C@@H]1CCc2ccccc21
",3.6186,0.838338474567,3.0220556373060967
"CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCc1cccc(C(F)(F)F)c1)C2=O
",3.4676,0.6558975392199999,3.0659517574503936
"CCOC(=O)C1=NN=C[C@@H]1C[NH+]1C[C@H]2[C@@H](C1)OC(=O)N2C1CCCC1
",-0.3634,0.711964458841,5.217892396026514
"O=C(Nc1ccc(F)cc1Cl)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1
",0.6972,0.7922925632150001,4.0231479326505895
"Cc1ccc(F)c([C@H]2CCC[NH2+]2)c1
",1.53242,0.681041931419,4.088873382258745
"C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(CCC#N)CC1
",1.41998,0.582758111789,2.60998202875553
"CCn1c(C2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)nn(C)c1=O
",1.8072,0.6963908229770001,2.5217910062011235
"CCC[NH2+][C@@H](C(C)C)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",1.5878,0.807861269576,4.752008106292171
"O=C(COC(=O)Cc1ccc(Cl)cc1)NNC(=O)c1ccc(Br)cc1
",2.6494,0.567643490662,1.8579747526601589
"Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O
",2.36926,0.8471729113300001,2.4281264583174167
"C=CCOc1cccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)c1
",3.735,0.464651425017,2.2762883223846675
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1cccc(N2C(=O)CCC2=O)c1
",2.7597,0.755090247094,2.8076375129646842
"Cc1cccc(C2=CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)c1
",3.25932,0.82399811186,2.266405165139337
"C[C@H](NC(=O)CN1CCN(c2ccccc2F)C1=O)c1ccccc1
",2.9451,0.9006569593129999,2.459512486944321
"O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc2c(c1)OCCO2
",4.1714,0.611547473096,2.0796745109016883
"Cc1ccc(S(=O)(=O)NCc2ccc(-n3cccn3)cc2)cc1
",2.65922,0.780478854796,1.9040992135332733
"O=C(NCCCO)C(=O)NCc1ccc2c(c1)OCO2
",-0.4699,0.519712983476,2.0688639735290892
"CN1CC[NH+](CCCCNc2ccc([N+](=O)[O-])c3cccnc23)CC1
",1.1654,0.45351955171,3.518518543868949
"CNC(=O)c1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1Cl
",2.1187,0.8092622371320001,2.6799870221298203
"O=c1c([N+](=O)[O-])c(N2CC[NH+](CCOc3ccccc3)CC2)c2ccccc2n1-c1ccccc1
",2.6828,0.329764573726,3.2060665514771096
"CC(=O)Nc1cccc(C[NH+]2CCSC[C@H]2c2ccc(C)o2)c1
",2.41942,0.90444414655,4.230565706082176
"COc1ccc(N(C)Cc2nnnn2-c2ccccc2)cc1OC
",2.3159,0.693830255363,2.1200715999766397
"N#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)c2ccc(F)cc2)c1
",3.20588,0.7906949524670001,2.4897644785085777
"CCc1noc(CC)c1CC(=O)NCc1cccc(CO)c1
",2.1506,0.824371292775,2.4409677740602054
"COCCOc1ccc(NC(=O)N2C[C@H](CO)CC[C@@H]2C)cc1F
",2.4756,0.7800539298070001,2.9660971360128805
"COc1ccccc1[C@H](NC(=O)c1cc(C)ccc1F)c1ccccn1
",4.0571199999999985,0.727351099471,2.5069656165160747
"O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(OC[C@@H]2CCCO2)cc1
",2.9691,0.78468451579,2.4791173134477593
"CC(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
",2.9786,0.516608513112,1.7172297884604024
"C[C@]1(c2ccc(CNC(=O)N(CC3CC3)C3CCCCC3)cc2)NC(=O)NC1=O
",2.9955,0.636987547446,3.0137216509771703
"Cc1[nH+]ccn1CC1(Cn2cc(-c3ccc4occc4c3)nn2)CC1
",3.09572,0.556226889846,3.7284339548278553
"C[C@@H]1C[C@H]([NH3+])CN([C@@H]2CCOC3(CCCC3)C2)C1
",1.4305,0.775645622855,4.8694139878624165
"N#Cc1cc(F)cc(-c2ncnc(Cl)c2[N+](=O)[O-])c1
",2.71598,0.475914270068,2.630866103287829
"CC(C)c1nc([C@H]2NC(=O)c3ccc(Cl)cc3N2)cs1
",3.774,0.861264425243,3.298251283893213
"Clc1cccc(-c2cnc(CNC3CC[NH+](Cc4ccccc4)CC3)s2)c1
",3.8006,0.640831957329,3.3193176926072523
"CCOc1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c(C=O)c1
",4.2221,0.7138286634219999,2.021923274713327
"COc1ccc2c(C)c(CCC(=O)Nc3cc(F)ccc3Sc3nccn3C)c(=O)oc2c1
",4.70512,0.378943951562,2.5631075466388147
"CC[NH2+]C[C@@H](c1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
",1.5507,0.8868701062000001,4.217828445705298
"O=S1(=O)CC[C@H]([C@H](CCl)Cc2cccc(O)c2)C1
",2.2244,0.866818326407,3.380413778680678
"CCc1nc([C@H](C)NC(=O)c2cn(C)nc2CC)cs1
",2.4924,0.919805644792,3.1638597054716358
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1sc(-c2cnn(C)c2)nc1C
",2.31362,0.8449632464069999,3.244987259195076
"C[C@H](Oc1ccccc1F)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1
",2.2409,0.831662123259,3.013600959473552
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1CCOc1cccc(N)c1
",0.399,0.7994098285660001,4.571338382853496
"N#Cc1ccnc(N2CCC([NH3+])CC2)c1
",0.16398,0.7249595827349999,3.1571120096804823
"Clc1cccc(C2[NH+]=c3ccccc3=[NH+]2)c1
",-1.5472,0.6297620910499999,3.926831617737857
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1cc(F)ccc1O
",3.68652,0.7779424134819999,1.87031730103144
"C[C@@H](CNC(=O)c1cccc(OCc2cccs2)c1)N1CC[NH+](C)CC1
",1.2757,0.776319463834,3.5819627142291743
"CCc1cccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1O
",2.8208,0.642500219345,2.10736685252628
"N#Cc1ccc(NCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
",3.50748,0.8569377446520001,1.9633974423367475
"CC(=O)[C@@H](NC(=O)CSc1nnc2n1CCCCC2)C(C)C
",1.8264,0.813377829552,2.8502339943104023
"Cc1cccc(C)c1OC1CN(C(=O)c2cccn2C)C1
",2.54534,0.866215840644,2.3271913657902594
"C[C@H]([C@@H]1CCCC[C@@H]1O)N1CCOCC1
",1.2582,0.758078611198,3.370200441322419
"O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1
",2.5417,0.7756911562919999,3.0200751203638347
"C[C@H]([NH2+]Cc1ccc2cc[nH]c2c1)c1ccccc1
",2.9925,0.7070847857089999,3.4453646518065133
"CCC[C@@](C)(CO)NC(=O)N[C@@H](CC)c1nc(C)cs1
",2.75292,0.7205800703149999,3.5265811224391754
"Cc1cc(C(=O)N2CC(c3nc(-c4ccccc4)no3)C2)no1
",2.27262,0.738941565847,2.261812500246561
"O=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc2ccccc12
",3.0093,0.67833277704,3.562131998762444
"COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)C3=c4ccccc4=[NH+][C@H]3C)n2)cc1
",0.4832,0.607899297386,4.042299474274504
"c1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)nc2-c2ccccc2)cc1
",4.4736,0.35643439198700005,2.267214869855499
"CCCn1cc(CNC(=O)Nc2ccccc2OC(F)(F)F)cn1
",3.5134,0.824727576233,2.244709956688068
"O=C([O-])C1=C(C(=O)NCCC2=CCCCC2)CCCC1
",1.6136,0.782371520993,3.024282597010872
"CCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",2.3373,0.6999939638670001,2.9840041336057865
"O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccccc1Cl
",4.1530000000000005,0.792751037273,1.8955455422576024
"CC(=O)Nc1ccc(NC(=O)NC[C@@H](C)C[C@@H](C)O)c(Cl)c1
",2.8269,0.642862639625,2.8725081974896014
"Cc1ccccc1C(=O)OCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
",4.16492,0.344192057694,2.4503932935585593
"Cc1cc(NC(=O)[C@H](C)SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)no1
",4.22742,0.677725711961,3.0437234911231714
"O=C(NCc1nnc2ccccn12)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1
",3.3531,0.550875203855,2.8341333698632525
"Cc1cccc([C@@H](C)S(=O)(=O)[C@@H](C)c2ncc(C(C)(C)C)o2)c1
",4.517519999999998,0.788044222751,3.620102367781135
"Cc1nn(C)cc1[C@H](C)NC(=O)NCc1ccnc(OC(C)(C)C)c1
",2.86122,0.8664544794769999,3.0175466147883085
"COc1ccc(C(=O)NNC2=[NH+]C(C)(C)Cc3cc(C)c(C)cc32)cc1
",1.40854,0.7237712790749999,3.0443679510021218
"O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1nnn[n-]1
",-2.7468,0.576369752646,5.543042520344788
"CCNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
",1.7284,0.643691218548,1.9843896587636325
"O=C(NCCC1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
",3.2267,0.826749808892,2.0751528336091383
"COCCC(=O)N1CCC[C@@](Cc2ccc(-c3ccc(C)cc3)cc2)(C(N)=O)C1
",3.33512,0.7685309948479999,2.7734098310897406
"O=C([O-])CCc1cc2n(n1)CCCN(S(=O)(=O)CCC(F)(F)F)C2
",0.0535,0.726866195024,3.3276186028065866
"O=c1c2c(C3CC3)csc2nc(SC[C@H]2CCCO2)n1-c1ccccc1
",4.5957,0.455404968176,2.9204011838648007
"CC(C)[C@H]([NH2+][C@H](C)c1ccc2c(c1)OCO2)c1nc(-c2nc[nH]n2)no1
",1.6051,0.694271960459,4.508749380613962
"CC(=O)N1CCN(c2cc(N)ccc2Cl)CC1
",1.5907,0.7805332444930001,1.9489942414150256
"O=C(CN1CCN(Cc2cccnc2)CC1)Nc1nc2c(s1)CCCC2
",2.1732,0.8756566096520001,2.2298091098432806
"CC[C@@H](C)[NH+](CC)c1ccc(N)cn1
",0.9986,0.761277896605,4.7965229707695665
"O=C1NC[C@@H](C(=O)NCc2cccc(COCc3ccccc3)c2)N1
",1.7009999999999998,0.723992796513,2.6892097338610164
"Oc1ccc(CNc2nccs2)c(O)c1
",2.1664,0.7467074201330001,2.29556889697923
"COc1cccc2c1OC[C@H](NC(=O)[C@H]1CCCc3ccccc31)C2
",3.235,0.920533877357,3.0724610662099785
"COc1ccc(-c2ccc3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)cc1
",3.2408,0.402498884529,2.2612047250174694
"Cc1ccc(C(N)=O)c(O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)c1
",2.9474400000000003,0.8759884229539999,2.378830076092809
"COc1nc(N/N=C/c2cccc(Br)c2)nc(N2CCCCC2)n1
",3.079,0.6162741314410001,2.4287002765174908
"COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cn1
",1.2221,0.511130119016,2.7002791520347955
"O=C(c1cn(CC[C@H]2CCCC[NH2+]2)nn1)N1CCC(N2CCOC2=O)CC1
",-0.1591,0.793731171883,3.9676469490183344
"CC(C)Oc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)c1
",3.6543,0.7276224887639999,2.5201180862492136
"Cc1ccc(OCc2nc(C(=O)Nc3ccc(F)cc3C)cs2)cc1
",4.73034,0.687088569339,1.9593654290260467
"Cc1cc(C)n2nc(C(=O)N(Cc3ccc(F)cc3)C3CC3)nc2n1
",2.6850400000000003,0.7299795412729999,2.38927343397884
"NC(=O)c1cc(NC(=O)C(=O)NCCc2ccccc2)ccc1F
",1.222,0.727592685405,1.844506512371188
"CCC[C@@H]1CN(C(=O)CCc2ncc(-c3ccc(OC)cc3)o2)CCO1
",3.3103,0.7462814173019999,2.7562537911522504
"CCC[NH+]1CCC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
",0.8676,0.8276455021250001,4.458024800640346
"O=C(N[C@@H]1CCCc2ccc(F)cc21)N1CCC[C@H]1CO
",2.3694,0.879652855183,2.996830742351701
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(-c3cccc(C)c3)[nH]c2=O)CC1
",3.67582,0.549083987856,2.8359952210346844
"CC(=O)c1cc(Cl)ccc1OCc1ncccc1C
",3.82502,0.7716539578659999,1.9824654892429496
"COC(=O)C1(NC(=O)c2cc(C(C)(C)C)on2)CCSCC1
",2.1407,0.8602491649189999,2.949953357186756
"COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12
",4.4142,0.528797228016,2.200453106792841
"CCCN(CCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
",2.4055,0.569244709106,2.084611839452119
"C[C@@H](C[NH3+])[C@]1(O)CCC[C@@H](C)CC1
",1.1957,0.633062640898,4.420831386353037
"CCC(=O)N1CC[NH+](Cc2ccccc2)CC1
",0.3237,0.8173410658239999,3.438118387178076
"Cc1ccc(O)c(NC(=O)[C@@H]2NCCc3ccccc32)c1
",2.52612,0.740600309299,2.6373666913515295
"CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O
",4.2814,0.344337187834,2.2618073064412307
"C[NH+](Cc1c[nH]nc1-c1cccnc1)C1CCC(NC(=O)OC(C)(C)C)CC1
",2.3223,0.7373241216580001,4.053959106331778
"O=C(NN1CCN(Cc2ccccc2Cl)CC1)c1ccccc1Cl
",3.4560000000000004,0.883482849249,1.982531131749216
"CCc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1
",1.908,0.8196615441230001,2.5260758109261587
"Nc1ccccc1OCCO
",0.6399,0.63780475052,1.7147298648332097
"Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4cn[nH]c34)C2)s1
",2.97222,0.691987389455,2.9107744873028345
"CC[C@H](C)NC(=O)CCc1c(-c2ccc(Cl)cc2)nc2ccccn12
",4.502,0.676256096935,2.6361543070960014
"C[NH2+]C[C@H](C)C(=O)N[C@H](c1ccccc1)C(C)C
",1.3292,0.793462437279,3.5986015275032837
"COc1ccc2c(c1)CN(C(=O)C1[C@H]3CCCC[C@@H]13)CC2
",3.0161,0.826748922559,3.1709988164953504
"CC(=O)NCCNC(=O)N1CCC(Cc2ccccc2)CC1
",1.7868,0.820552247747,1.9469673132307133
"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2ccccc2)cc1Cl
",5.9097,0.567005791599,2.7253955294178347
"COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cc3ccccc3o2)c1
",4.3962,0.298611050776,2.26949701921154
"CCOc1cc(/C=C2/SC(=N)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(F)cc1
",5.58777,0.422497868321,2.530271412370439
"O=S(=O)(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(Cl)cc1
",2.7533,0.824376570245,2.609743232768908
"Cn1nccc1C(=O)O[C@@H](C1CCCCC1)C(F)(F)F
",3.0881,0.793598937507,3.242236488688418
"Cc1cc2c(c3c1C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O3)CN(C1CC1)CO2
",5.23232,0.621358839297,2.9175672573845794
"CO[C@@H]1CC[C@@H]2OCCN([C@H]3CCC[C@@H](C)C3)[C@H]2C1
",2.8334,0.7623906111319999,3.9549741713284434
"Cc1ccccc1CC[NH+]1CCC[C@H](CN(C)C(=O)Nc2ccccc2)C1
",2.99632,0.801860023918,3.7755962198522286
"O=C([C@@H]1CCS(=O)(=O)C1)N1CCO[C@@H](c2ccccc2Cl)C1
",1.6746,0.825855755474,3.1622924890318487
"O=c1c2ccsc2ncn1Cc1noc(-c2ccc(F)cc2)n1
",2.6954,0.575418215541,2.3597468912287134
"Nc1nonc1C(=O)N1CCCN(C(=O)Nc2ccccc2)CC1
",1.0318,0.860729826764,2.1530013658629272
"CCOc1ccc(C[NH+](C)[C@H](C)[C@H](O)c2ccccc2)cc1
",2.2221,0.824168369025,3.6580741640378815
"COc1ccc(C[C@H]([NH3+])Cc2ccncc2Cl)cn1
",1.5343,0.910679683187,3.394052014443876
"Nc1ccccc1C(=O)OCC(=O)c1ccc(O)cc1
",2.0141,0.506645042775,1.7620407953914388
"COc1ccc2c(c1)[C@H](N)[C@H]([NH+](C)C1CCOCC1)CC2
",0.7035,0.876949380598,4.41474668534781
"Cc1ccccc1CN1CC(=O)N2CCC[C@@H]2C1=O
",1.3282200000000002,0.811560667133,2.577723809315671
"Cc1ccn(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
",4.19552,0.734644967681,1.8875541264175268
"C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Cl)cn1
",2.8057,0.616988024639,2.3524506524721165
"Cc1nn(C)c(C)c1CCC[NH2+][C@@H](C)c1ccccc1
",2.29414,0.805908559757,3.4884727124646417
"Cc1n[nH]c2ncc(NC(=O)N[C@@H](C)c3nc(C4CCCC4)no3)cc12
",3.18962,0.6508438403310001,3.238376868075328
"C[C@@H]1[NH2+]CCC[C@H]1NC(=O)c1ccc(F)c(F)c1
",0.8089,0.819850698363,3.8335540863729856
"O=C(CSc1nnc2ccccn12)NCCc1ccc2c(c1)OCCO2
",1.9515,0.6722757120180001,2.2804374814716533
"Cc1cnn(C[C@@H]2CCCC[NH+]2CC(=O)Nc2ccncc2)c1
",0.66262,0.867468705552,4.280979765157431
"Cc1cccc(C)c1C(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",3.65864,0.8876414886249999,3.0694806657884834
"CC(=O)c1c(C)[nH]c(C(=O)N2CCCC[C@@H]2CNC(=O)OC(C)(C)C)c1C
",3.35354,0.772554484507,2.9049751866035347
"COc1cccc2c1CC[C@@H]2NC[C@](C)(O)c1ccc(F)cc1
",3.3189,0.873341802146,3.0075076641241347
"CCNc1nnc(S[C@@H](C)C(=O)Nc2cc(C)cc(C)c2)s1
",3.70604,0.7653350524320001,2.6822234016244
"CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCCc3cc(Cl)ccc32)c(C)c1
",4.0567400000000005,0.824768309851,2.2754762933639867
"COC1CCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)CC1
",3.3175,0.914399257424,2.3851843539326136
"COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1
",3.0823,0.665319825628,2.794910629038034
"O=C(C1=C([O-])C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2
",2.1565,0.66745124133,3.5086644161549336
"CCCCC(=O)N1CSC[C@H]1C(=O)NCc1ccc(OC)cc1
",2.4031,0.8308007452860001,2.573817755135796
"O=C([O-])c1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1
",-0.5767,0.8316832614059999,2.9467277540888457
"O=C(Nc1ccc2c(c1)C(=O)CCC2)C(=O)N1CCCC1
",1.7665,0.805923731392,2.147178235816785
"Cc1cccc(NC(=O)C[NH+]2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3)CC2)c1C
",2.12304,0.661140893967,3.4234238069542524
"CSCc1ccc(C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)o1
",0.9433,0.88798396595,3.706379221340383
"CCN(CC(=O)NC(C)C)C(=O)CSc1ccc2c(c1)CCC2
",2.6405,0.777353706029,2.2826666960507573
"Cc1nc([C@H]2CCC[NH+]2Cc2cc(=O)n3cccc(C)c3n2)no1
",0.61434,0.777301204805,4.5031344744045345
"COc1cc(NC(=O)C(C)(C)CC(C)C)c(OC)cc1Cl
",4.368,0.812276461689,2.2456992847678343
"C#CCOC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",2.5803,0.674242219476,2.616642473737853
"COc1ccc(C(=O)N(C)C)cc1NC(=O)NC(C)C
",1.9269,0.88951973719,1.841487348366764
"Fc1ccc(COc2ccc(Cl)cc2CNn2cn[nH]c2=S)cc1
",4.05589,0.62396236457,2.445881633421456
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CCc1c[nH]c2ccccc12
",3.8644,0.7311951035250001,2.6720617911522506
"C[C@@H]1C[C@@H]1COC(=O)[C@@H](C)N1CCc2ccccc2C1
",2.6324,0.7872748606219999,3.192399409757628
"Cc1ccc(C(=O)NCC(=O)NC#N)cc1
",0.3221,0.577736364009,1.9656764473763035
"O=C(Nc1cccc(Cl)n1)c1ccc(COc2ccc(F)cc2)o1
",4.2984,0.670692918095,2.076638824056909
"Cc1nccc(C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)n1
",3.53304,0.776857546322,2.148141165194032
"CC(C)(C)C1CCN(S(=O)(=O)NC[C@@H](O)c2c(F)cccc2F)CC1
",2.5907,0.827768884584,3.0486146974519137
"CC[NH+](CC)CCN1C(N)=[NH+]CC12CCOCC2
",-2.8288,0.52066864773,5.492618044422585
"C[C@@H](CCl)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
",3.1707,0.518259790301,2.657117345067608
"CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
",3.9594,0.504463207781,4.03049142898993
"C[C@@H](C1CC1)N(C)C(=O)NCc1ccc(F)cc1C(F)(F)F
",3.7844,0.8166850988959999,2.8540850487957705
"O=Cc1ccc(OC(F)F)c(OCC2CC2)c1
",2.8893,0.713579361281,2.1813533248847463
"O[C@H]1CCCCCC[C@@H]1[C@@H]1CCCC[NH2+]1
",1.4336,0.684653205302,4.4689322676356396
"CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccccc3F)ccc21
",2.4499,0.602324082444,2.8164298514448323
"C[C@H]1C[C@H]([NH2+]Cc2nc3ccccc3s2)CS1
",2.2537,0.924271509256,4.35351416529855
"CC(C)[C@H](CNc1ncnc2c1CCCCC2)C(=O)[O-]
",1.1795,0.8271810519089999,3.389497437739367
"Cc1ccc(-c2nnn(CC(=O)N[C@H](C)C3CC3)n2)cc1
",1.56322,0.912855774237,2.616317486657918
"CC[C@H](C)n1ncc(C(=O)N[C@H](CO)c2ccco2)c1C1CC1
",2.7879,0.8176565493469999,3.490396606431828
"O=C(NCCS(=O)(=O)c1ccc(F)cc1)c1cc(-c2ccccc2)on1
",2.6844,0.667474207923,2.073754645388816
"CC[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)nc2)CC[C@@H]1c1ccccc1
",3.9232,0.6847189338070001,3.0833598705151
"C[C@@H](NC(=O)c1ncoc1-c1ccco1)c1ccccc1Cl
",4.079,0.757971313122,2.8000330215127094
"Cc1ccc(N)c(S[C@H]2CCOC3(CCCCC3)C2)c1
",4.55122,0.776109244589,3.7465659690603936
"COC(=O)CCCCNC(=O)[C@H]1Cc2cc(F)ccc2O1
",1.5887,0.644873544717,2.568247864754396
"C[C@@H]([NH2+]C[C@@H](O)C1CCCC1)c1cc2ccccc2o1
",2.6083,0.8777188901540001,3.862545490255268
"CC(=O)C1=C[C@@H](C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)N=N1
",3.4433,0.789486086351,3.767782206746735
"CC[NH+](CCNC(=O)c1oc(C)nc1C)C(C)C
",0.33444,0.7866240348800001,4.2326550353728125
"COCC[C@H]([NH3+])C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1
",-3.3281,0.596097198915,4.210277840669772
"C[C@H](Br)[C@H](C)c1ccc(Cl)cc1
",4.2269,0.658884425501,2.7620431064042936
"Cc1ccc(CCC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)o1
",2.52642,0.940675126625,2.86472118708846
"F[C@H](Cl)C(F)(F)OC[C@@H]1CO1
",1.529,0.500100980009,3.9481874582167618
"O=C(/C=C/c1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
",3.8411,0.764932812084,1.9362729377692816
"Cc1nc([C@H](NC(=O)NCc2cc(C#N)ccc2F)c2ccccc2)n[nH]1
",2.7127,0.643920230161,2.9170753864037344
"CCOC(=O)c1cn(CN2CCN(C(=O)C3CCCC3)CC2)nc1C
",1.66012,0.763524463928,2.390242135418246
"Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(Cc3ccccn3)c3ccc(F)cc3)c12
",4.91782,0.370428320289,2.5454357012685658
"CCC[NH+](C)C[C@@H]1CCN(C(=O)NCc2sccc2C)C1
",1.51272,0.828851742332,4.187778134789773
"CCS(=O)(=O)N(C)C1CCN(C(=O)[C@@H]2CCO[C@@H]2C)CC1
",0.6839,0.778043537128,3.4872997706917825
"Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1c(C#N)cnn1C
",1.7607,0.686354361519,2.3723245920920877
"CC(C)CN(C(=O)C[C@@H]1C[NH2+]CCO1)C(C)C
",0.2317,0.769637897684,4.249295070820116
"COc1ccc(NC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1
",2.2672,0.825778294128,1.8805943799893503
"Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ccsc2)o1
",1.99862,0.859025576476,3.0801029528164783
"CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
",0.49974,0.821821642201,2.2231833311111373
"O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N[C@H]1CC=CCC1
",0.9941,0.671987639956,4.843603293162358
"CCC(=O)Nc1nc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2s1
",3.4628,0.592007120478,2.113675000283964
"NC(=S)c1ccccc1OC[C@@H]1Cc2ccccc2S1
",3.4166,0.85995172269,2.8696427389898425
"CN(C)c1nc(N)nc(CSc2cccc(Cl)c2)n1
",2.4655,0.8735089961799999,2.3948849377190005
"COc1ccc(NC(=S)N(Cc2ccc(C)o2)C2CCCC2)cc1
",4.73822,0.758153993527,2.179439492953229
"O=C(CCc1cc(Cl)no1)NCCc1cc2nc(-c3ccncc3)ccn2n1
",2.7242,0.512890359654,2.8493037923174462
"Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
",2.77926,0.597821066351,2.1663317310687913
"O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
",4.723,0.423702810012,2.3879500509068485
"COc1ccccc1[C@H](C)[NH2+][C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
",1.9539,0.885577779294,4.0018318124045
"CC[C@@H]([NH2+]C)[C@@H](C)SCC[NH+](C)C
",-0.7756,0.586047255494,6.283004926227004
"CC[C@@H](NCc1cc(Cl)cc(Cl)c1O)c1nccs1
",4.3964,0.82254880589,2.9348768330215247
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2cn(C)nc2-c2cccnc2)C12CCCCC2
",2.6247,0.848624903231,4.873435766312073
"CCC[NH2+][C@H](Cc1cccs1)[C@@H]1C[NH+]2CCN1CC2
",-0.7847,0.734294472264,6.269517692858088
"COc1ccc(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)n2)c(OC)c1
",2.71872,0.519915563311,2.9925759594364507
"O=C(N[C@H]1CCCCNC1=O)c1cccc(Cl)c1
",1.7385,0.86317379215,2.402884107771003
"NC(=O)NC1CC[NH+](CCc2nc(-c3cccc(Cl)c3)no2)CC1
",0.6481,0.750275192288,3.5180555464649337
"COc1ccc(/C=C(/C)C[NH+](C)[C@H](C)CC#N)cc1
",1.91538,0.852247123626,4.074154704497305
"CC(C)CN(CC(C)C)C(=O)C[NH+]1CCCC2(C1)OCCO2
",0.5488,0.793827474095,4.745621050097354
"CS(=O)(=O)c1cccc(-c2noc(C3CCN(C(=O)c4cnc5ccccc5n4)CC3)n2)c1
",3.1031,0.447124042867,2.4668026648313184
"Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCC2)cc1
",3.93922,0.83614756928,1.9929228006156805
"COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1cccc(OC)c1
",0.1079,0.650805027386,4.0018338077842674
"N#Cc1ccc(NC(=O)C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)cc1Cl
",1.69858,0.8045889830699999,3.821096452274766
"Cc1ccnc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n1
",1.82482,0.6792522080269999,2.558000612134673
"O=C(NNc1ncnc2c1cnn2Cc1ccccc1)c1ccc(Cl)cc1Cl
",3.9383,0.468122638681,2.259209254064372
"COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)c(OC)c2c1OCO2
",4.1579,0.568100487853,4.1223566748217495
"CC(C)(C)c1noc(COC(=O)c2ccc(C#N)cc2)n1
",2.59578,0.802987706126,2.232579164198748
"O=C([O-])[C@@H]1CN(C(=O)Cc2csc3[n+]2CCCN3)C[C@H]1c1ccccc1
",0.3858,0.8062533191410001,4.203437995998577
"Cc1ccc(NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)cc1C
",4.0479400000000005,0.870640041471,2.516027730112997
"CC(C)[C@@H](Sc1nncn1C1CC1)C(=O)NCc1ccc(F)cc1
",3.1852,0.769507482178,2.871880995460467
"Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC[C@@H]2CCOC2)c1
",2.56842,0.906468718546,2.8416152799483343
"CCN(C[C@@H](C)C#N)C(=O)Cn1ncc(=O)c2ccccc21
",1.40468,0.84433411002,2.935228950174212
"Cc1noc(/C=C/c2ccc(S(=O)(=O)N3CCCC3)cc2)c1[N+](=O)[O-]
",2.84612,0.592809793393,2.456682444967852
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",3.13888,0.77366862632,2.4898406003205107
"Cc1cccc(=O)n1Cc1cc(F)cc(C#CCO)c1
",1.68792,0.8513589709839999,2.4901012349518776
"CCc1ccc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3Cl)c2[O-])cc1
",3.6278,0.514257144921,2.6646505730120573
"Cc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(O)c1
",3.93566,0.463129327107,2.3328575497562447
"Cc1ccc2sc(-c3ccc(O)cc3)nc2c1
",3.97732,0.674461804032,1.8619739601765064
"COC(=O)[C@H](Oc1ccc2c3c(c(=O)oc2c1C)CCC3)c1ccccc1
",3.88322,0.502250321916,2.831714747043094
"C=CC[NH+]1CCC(NC(=O)c2cccc(Oc3cnccn3)c2)CC1
",1.232,0.7863267836750001,3.4471787388109933
"Cc1ccccc1OCC(=O)N1CC[C@H](C(N)=O)c2ccccc21
",2.37962,0.93881905168,2.6001858749093767
"COc1ccc(/C=C/C(=O)Nc2cc(C)ccc2NC(C)=O)cc1F
",3.75302,0.7896027870379999,2.062815784671626
"CC[NH2+][C@@H](C)c1ccnc(N(C)Cc2ccc(Cl)cc2)c1
",3.0157,0.8801131406299999,3.4893761568013324
"CCCc1cc(NC(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)n(C)n1
",2.6753,0.842739871725,2.8684138493643085
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@@H]1CC(=O)N(C2CC2)C1
",2.4305,0.917269152229,3.1767079140752315
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)CCc1ccc2c(c1)OCO2
",2.5439,0.8537943822920001,3.490877741815358
"COC(=O)c1cc2n(n1)CCN(C(=O)CC(=O)Nc1ccc(C)cc1)C2
",1.34912,0.666428347325,2.398736128030574
"Cc1cc(=O)c(C(=O)N[C@H]2C[C@H](C)[NH+](C3CC3)C2)nn1-c1cccc(C(F)(F)F)c1
",1.4976200000000002,0.7940283144020001,4.311716572325501
"Cc1ccc(C)c(Oc2cccc(F)c2C(=O)[O-])c1
",2.5983400000000003,0.8485422009810001,2.3558548606842797
"Cc1cc(S(=O)(=O)N2CCO[C@@H](c3ccsc3)C2)sc1C
",3.1886400000000004,0.84713525715,3.1994940186005514
"CC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCC[C@H]2[C@@H]2CCC[NH+]2C)cs1
",3.1226,0.7984085170899999,4.354061186501379
"CCOc1ccc2cc(C(=O)Nc3ccc(C(=O)N(C)C)c(C)c3)[nH]c2c1
",3.82912,0.699102575776,2.1589948849149447
"O=C(Cc1ccccc1)NCCC(=O)Nc1cccc(-n2cnnc2)c1
",1.9548,0.686099049764,2.0956827283300576
"Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1
",2.07792,0.7032663353290001,2.995345526824625
"Clc1ccc(-n2cc(C[NH2+][C@H]3CCOC3)cn2)cc1
",1.378,0.92801717131,3.7476954210372826
"O=C(Cc1ccccn1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
",2.0343,0.816383034034,3.48470133444597
"CC1CCN(c2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)ncn2)CC1
",3.8032,0.824179769283,3.727536425485361
"CC(C)N1NCC=C1NC(=O)[C@@H](C)S[C@@H]1N=Nc2nc3ccccc3n21
",2.8976,0.8369171743780001,4.459927318243898
"COc1cccc(/C=C2\S[C@H]3Nc4ccccc4N3C2=O)c1
",3.5252,0.841814136202,2.9495321973368838
"CC1(C)[C@@H](C(=O)Nc2ccon2)[C@H]1C(=O)[O-]
",-0.3648,0.7816529402060001,3.9206011607741265
"COc1cc(C[NH2+]Cc2ccccn2)ccc1OC(F)F
",1.9552,0.853895117568,3.0033320819706315
"Clc1ccccc1OCCn1c(CN2CCOCC2)nc2ccccc21
",3.6009,0.64668212342,2.0423070119411832
"Cc1cccc(C)c1OCCN1C(=O)C(=O)N(Cc2ccccc2)C1=O
",2.6732400000000003,0.58975693714,2.077511049000016
"COC[C@H](C)NC(=O)C1CN(S(C)(=O)=O)C1
",-0.9711,0.714880097279,2.714800889607277
"O=C(Nc1ccc(F)cc1)N1CCC[C@H](O)C1
",1.8143,0.789084701706,2.2243859989137618
"Cc1c(C(=O)Nc2ccc(C(C)C)cc2)oc2c1/C(=N/NC(N)=O)CC(C)(C)C2
",4.30852,0.642146949531,2.6784057199632887
"CCC1(CC)[C@@H](OC)C[C@H]1[NH+](C)CN1CCCCC1=O
",1.0648,0.801571576063,4.790474384782604
"CC1(C)Cc2cccc([C@@H]3C(N)=NC(=O)N3C3CC3)c2O1
",2.3964,0.90718269425,3.5345626064708915
"CN(C)c1ccc(CNS(N)(=O)=O)cc1
",0.0457,0.7867912309890001,2.024587349573148
"Cc1cnn(CCC(=O)N2C[C@H]3CC[C@@H]2C[NH+](C2Cc4ccccc4C2)C3)c1
",1.25472,0.879245516465,5.135835048571006
"CCN(CC(=O)Nc1cccc(OC)c1)C(=O)Cn1c(=O)oc2ccccc21
",2.0903,0.6770686215080001,2.149587680982041
"CC(C)(C)Oc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1
",4.5893,0.8391571863089999,2.012828646471037
"Cc1ccc(NC(=O)C(C)C)cc1NC(=O)C(=O)N1CCCC(C)(C)CC1
",3.56672,0.775964909214,2.286097089340656
"CCNc1nc(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)cs1
",2.3534,0.797503036917,2.7504523840190767
"O=C1CN(C(=O)Cc2cccnc2)c2ccc(Br)cc2N1
",2.3719,0.908875628399,2.3152843896629385
"O=C1OCC[C@@H]1CSC(=S)N1CCOCC1
",0.8998,0.551314321154,3.4195244559666875
"CCOC(=O)C1=NN(c2ccc(OC)cc2[N+](=O)[O-])CC1=O
",0.9116,0.458044682418,2.705118741802142
"Cc1cccc2c(=O)n(CC(=O)NC[C@@H](O)c3ccc(F)cc3)cnc12
",1.69382,0.735366749159,2.567473129403039
"C[C@H](NC(=O)C1CC=CC1)c1ccc(OCc2cccnc2)cc1
",3.804,0.797913152693,2.5950598309533337
"COc1ccc(CNC(=O)[C@@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1OC
",1.9673,0.7197163909990001,2.936306262870429
"COc1ccccc1[C@H](C)N(C)C(=O)c1ccc([O-])nn1
",1.392,0.857339885141,3.1590000070013966
"Cc1csc([C@H]2CCC[NH+](Cc3cc(C)oc3C)C2)n1
",2.62386,0.939148756916,4.595194617715828
"C/C(=N\NC(=O)c1ccc(C)cc1)c1cc(C)ccc1C
",3.76586,0.654750766436,1.8537388458963608
"C[C@@H](Cc1cccs1)[NH+](C)C[C@@H]1CCOC1
",1.2303,0.8269293035330001,4.5351506038091225
"CC(C)CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
",4.1421,0.801456656893,2.61307501518087
"Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)N1N=NN(c3ccccc3)C1=N2
",5.44562,0.5604402306740001,3.4800424450577223
"Cc1cc(-c2ccc(O)cc2O)nc2ccccc12
",3.62142,0.6762897825699999,1.9902027896783616
"CC(C)CC(C)(C)CNC(=O)N[C@H](C)[C@H](C)N1CCOCC1
",2.4671,0.758495996586,3.4256761244778677
"C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1
",1.6358,0.8385746354070001,2.9305500125236925
"CN(C)C(=O)N1CCN(C(=O)CCCO)CC1
",-0.4153,0.759821154154,2.109243170469318
"CN(CC(=O)N1CCCC1)C(=O)COc1ccc(Cl)c2cccnc12
",2.3478,0.820545603296,2.1825946814637494
"O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1)c1cccs1
",3.6293,0.594144683122,2.5906925186385887
"O=C1CCc2cc([C@@H](O)C(F)(F)C(F)F)ccc2N1
",2.5051,0.8329177694709999,3.3166216977017946
"O=C([O-])c1cccc(Cl)c1C(=O)c1ccccc1
",1.9345,0.796283758489,2.236534195222683
"CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(OC[C@@H]2CCCO2)c1
",2.8146,0.684493729345,2.9900661711375776
"CCC(=O)N1CCC([NH2+][C@H](CC(F)(F)F)c2ccc(Cl)cc2)CC1
",3.2979,0.841062542902,3.714370140643643
"CCOC(=O)c1cccc(N2CCc3cc(F)ccc3C2)n1
",2.9601,0.809618593613,2.168112368175768
"C[C@@H](C(=O)/N=c1\[nH]cn[nH]1)c1ccc([N+](=O)[O-])cc1
",0.877,0.639026131799,3.7239404034133976
"Cc1ccc(-c2noc([C@@H](C)Sc3nccn3C)n2)cc1F
",3.77092,0.6650801481849999,2.890759182448548
"Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
",3.77382,0.583547897898,2.133375466367898
"Nc1ccc(NC(=O)c2ccco2)c(O)c1
",1.8197,0.533151903586,2.0106253984252547
"Cc1ccc(/C(C#N)=C2\C=C(Br)/C(=N/[O-])C=C2Cl)cc1
",4.6261,0.524409045567,3.425001949237592
"COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1
",2.9133,0.7942554085500001,2.9735036612008847
"Cc1cc(C[NH+](C)CCCC2=C3CCCC[C@@H]3N=N2)on1
",2.44042,0.8739873171170001,4.977734336298738
"[O-]c1ccc(C[NH2+]Cc2ccsc2)[nH+]c1
",-0.1006,0.793551689471,5.320906895027691
"CCNC(=O)c1ccc(N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)nc1
",3.5659,0.8314675672640001,3.235512951812317
"C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1
",3.4548,0.890522143099,3.0371716733724465
"CC[NH2+][C@@H](c1cc(F)c(C)cc1F)c1ccccc1Cl
",3.59932,0.8653799226279999,3.5249346705066005
"CN(C)C=C(C#N)C(=O)c1ccc2ccccc2c1
",2.99158,0.472750298104,2.225039654700133
"Cc1cc(Cl)ccc1NC(=O)CNc1ccccc1C(=O)N(C)C
",3.4008199999999995,0.85527951759,1.8788824543396672
"CC(C)C[C@H](NC(=O)Cc1ccon1)c1cccc(C(F)(F)F)c1
",4.1395,0.8267905057189999,2.9113498609233623
"CCC[C@@H]([NH3+])c1noc([O-])n1
",-0.7737,0.651619369016,5.084680330293512
"COCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
",2.8938,0.369778468694,1.9881637240757843
"CCN(C)C(=O)Nc1ccc(C)cc1C#CC[NH3+]
",1.07202,0.763592102525,3.061118094751727
"O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)CC1
",4.6798,0.657909819116,2.90915251248391
"CC1=CC2=NC(=O)[C@](C)(CC(=O)[O-])N2C=C1
",-0.4006,0.656643140542,4.505999667913486
"CN(CCOc1cc(Cl)cc(Cl)c1)[C@H]1CCC[C@@H]1S(C)(=O)=O
",3.2697,0.7625057846809999,3.3193012483370588
"c1cn(-c2ccc(-c3nc(C4CCCCC4)no3)cc2)nn1
",3.365,0.7265661887379999,2.431684895648296
"Cc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)no1
",3.78082,0.90995756552,2.500578049946835
"CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1
",3.3898,0.7838106882260001,2.463522203993609
"O=S1(=O)CCC[C@H]([NH2+][C@H]2CCc3c(Cl)cccc32)C1
",1.4679,0.90795637403,4.392245039803024
"CCN(CC)C(=O)[C@H](c1ccccc1)N1CC(n2cccn2)C1
",2.3495,0.8228348806300001,2.934079766970114
"CC(C)[C@@](C)(CC(=O)NC[C@@H]1CN(C)CCO1)C(=O)[O-]
",-0.7645,0.7247448173800001,3.80100879539515
"CC[C@H](CO)N1CCN(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)CC1
",1.843,0.8301399004000001,2.618757304485653
"C/C(=C/c1ccc(F)cc1)C(=O)OCCc1c(C)n[nH]c1C
",3.3548400000000003,0.667669779012,2.459435841423831
"CC1(C)[C@H]2CC[C@]1(C)[C@](O)(CC(=O)[O-])C2
",0.7037,0.743948669816,5.199859814514829
"O=C([O-])[C@@H]1CN(c2cccc(Cl)c2)CCO1
",0.2951,0.763466520723,3.0670607770369207
"O=C(Nc1c(F)cccc1F)c1ccc(OC[C@H]2CCCO2)cc1
",3.7749,0.878928739347,2.3617224969829547
"CN(C)C(=O)[C@H]([NH3+])Cc1ccccc1
",-0.0722,0.738981009445,3.0486731302957075
"O=C(CCc1ccc(Cl)cc1)N1CCCCC1
",3.2851,0.793698239109,1.5702072411812171
"N#Cc1ccc(CNCc2cnn(Cc3ccccc3)c2)cc1
",3.09288,0.7515677122550001,1.9745612661865053
"Cc1ccc2c(c1)[C@H](N[C@@H]1CCOc3ccc(F)cc31)CO2
",3.68102,0.8923066935430001,3.1553063925678284
"CCc1cc(CNC(=O)c2nn(-c3ccc(F)cc3C)cc2[O-])on1
",1.87382,0.767706000176,2.9402336537590603
"CCOc1cc(CN2CCOCC23CCC3)ccc1OC(F)F
",3.4416,0.783964334913,3.0717765717038437
"Cc1ccc(SCC(=O)N(C)Cc2ccccc2)c(N)c1
",3.32792,0.6680536297909999,1.9312832553735009
"COc1cccc(Nc2ncnc(N(C)C)c2[N+](=O)[O-])c1
",2.2030000000000003,0.667635333654,2.2301727981510027
"O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCc2cccnc2)cc1Cl
",3.0372,0.722650276366,2.9811274671122536
"COc1ccccc1-c1nnc(NC(=O)CCSc2ccc(F)cc2)o1
",4.0052,0.608495976956,2.167649181771353
"Cc1csc([C@@H](C)NC(=O)c2ccc(C(N)=O)cc2)n1
",2.04142,0.907094693376,2.4313251600170886
"O=S(=O)(/N=C(\[O-])C1CC=CC1)c1ccc(F)cc1C(F)(F)F
",2.2582,0.36870062744,3.2037210103810203
"Cc1cc(C)n(C[C@H](C)n2cnc(-c3ccccc3)c2-c2ccoc2)n1
",4.88464,0.494720171385,3.137909175767634
"CCc1nnsc1C(=O)N(CC)CC
",1.5825,0.7693965969329999,2.4631870634249324
"O=C(Cn1c(=O)oc2ccccc21)Oc1c(Cl)cccc1Cl
",3.5069,0.529336275018,2.1983295606607034
"O=C(Nc1ccccc1-c1ccccc1)c1ccc(C[NH+]2CCOCC2)cc1
",3.0210000000000004,0.7141902139499999,2.8421209830315237
"COc1ccc(CNC(=O)N2CCC[C@@H]2C2CCCCC2)c(OC)c1OC
",3.9667,0.787988948278,2.7166010607294084
"O[C@H](c1cccc(F)c1)c1cc(F)cc(Br)c1
",3.809,0.866435922309,2.496577508733729
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.4654,0.614247187496,1.9791028298219315
"C#CCOc1cccc(NC(=O)C[C@H]2CCCN(C(=O)NCC(C)C)C2)c1
",3.1048,0.714539306904,2.796631664336328
"CC[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Oc3cccnc3)nc2)C1
",3.2924,0.776518397578,3.0770116044676143
"C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)C[C@@H](C)O1
",2.71318,0.694874684243,2.870415718654433
"CSc1nc(C(=O)N2CCC3(CC2)c2nc[nH]c2CC[NH+]3C)cs1
",0.7904,0.786238055409,4.855193460878903
"Cc1ccc(C)c(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1
",3.54414,0.7736202144750001,2.1171140747465245
"CS(=O)(=O)N1CCC[C@H](Cn2cc(CO)cn2)C1
",0.047,0.8640524581829999,2.9592978815266586
"CC[N+](=CNc1nc2ccccc2[nH]1)CC
",2.0554,0.469597826075,3.122067538893482
"CC[C@@H](O)c1ccc(OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1
",4.41774,0.778081283626,2.445605105678608
"Cc1ccc(OCC(=O)NNC(=O)c2cnn(C(C)C)c2C)cc1
",1.92084,0.8252021549959999,2.1770551816123955
"Cc1cccnc1C[C@H](Cl)c1cc(F)ccc1F
",4.19082,0.730160498583,2.8027283430651195
"O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2
",3.1001,0.571889644021,3.1569052360602177
"NC(=O)c1ccc(N2CCCC2)c(NC(=O)COc2cccc(N3CCCC3=O)c2)c1
",2.53,0.7122935876559999,2.2000532282350687
"O=C(NCCOc1cccc2ccccc12)N(CCO)C1CC1
",2.3849,0.7718587190739999,2.0904768359108967
"O=S(=O)(/N=C(\[O-])Cc1cccc(F)c1F)c1cncc(Cl)c1
",1.7034,0.628472548189,3.0474210494944485
"COc1c(C[NH+](C)Cc2cc(Br)cs2)c(C)nn1C
",1.7760200000000002,0.902323429442,4.237229233378787
"C[C@H](NC(=O)NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1
",3.3653,0.741544994251,2.8558011738953724
"C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])cn2C2CC2)CC[C@H]1[NH3+]
",0.8237,0.670418847415,3.9239443051047385
"O=C(CN1CCN(C(=O)CN2CCOCC2)CC1)N1CCCCC1
",-0.5247,0.7177671286220001,2.027889727066942
"C[C@@H](c1ccncn1)[NH+](C)Cc1nc(-c2ccc(Cl)cc2)no1
",1.9559,0.778432561172,3.9200594123758847
"COc1cc(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc(OC)c1OC
",4.59269,0.325099951676,2.488188578278283
"O=C(Cc1ccc(F)cc1)NC[C@@H](O)c1cccc(C(F)(F)F)c1
",3.2368,0.807600549604,2.3892449658184685
"O=C(Cn1c(C(=O)OCCO)cc2ccccc21)c1ccccc1
",2.6733,0.557009883105,2.0546455130201178
"CC(=O)N[C@@H](C(=O)Nc1cn[nH]c1)C1CCCC1
",1.0431,0.7561202067380001,2.9329420263230386
"CCSc1ccccc1NC(C)=O
",2.757,0.747186387618,1.7980859038549806
"CC(=O)NCc1ccc(C(=O)NCCNC(=O)C2CC2)cc1
",0.5787,0.656180659815,1.7735450469723837
"Nc1cc[nH+]c(CN2C(=O)CCc3ccc(F)cc32)c1
",1.7014,0.911370564069,3.3903408966060127
"CCCNC(=O)NN1[C@@H](C)CCC[C@@H]1C
",1.8735,0.7562472613779999,3.21304660094859
"CCc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)n([C@@H](C)CC)c1=O
",3.82994,0.538010768018,2.992848210839572
"COCCN(C)C(=O)N[C@H](C)c1nc(C2CCCC2)no1
",2.076,0.872669944242,2.9722082298130665
"CCCC[C@H](C)[NH2+][C@@H](C)c1ccc(C)c(F)c1
",3.33722,0.768236361961,3.8342806268370095
"Cc1cc(-c2ccccc2C#N)ccc1F
",3.6728,0.686455113935,1.7882992445791022
"COc1cc(NS(C)(=O)=O)cc(OC)c1
",1.0753,0.852882306618,1.8182138880346856
"COc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccc(Cl)cc4)s3)c2C)c1
",4.64214,0.408834095484,2.3861534583722683
"CCc1cc(C)c(C(=O)N[C@@H](CO)CC(C)(C)C)o1
",2.67732,0.858349274277,3.166182475982337
"Cc1cc(C(=O)Nc2cccnc2Cl)c(C)cc1Br
",4.36664,0.790852650711,2.04282261216357
"O=C(C/C=C/c1cccc(F)c1)N[C@H](CO)c1ccccc1F
",3.2179,0.846094064011,2.76418319892278
"C=CCOc1cccc(NC(=O)/C=C/c2ccccc2)c1
",3.9033,0.621770936505,1.8729614010122455
"O=C([O-])[C@H]1CC[C@H](CNS(=O)(=O)c2cccs2)O1
",-0.6761,0.8089128190629999,3.6896233171422166
"COC[C@@H](C)[NH+]1CCN(Cc2cnc3nc(C)cc(C)n23)CC1
",0.08154,0.871309134119,4.382206394189051
"N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
",3.21156,0.8138370584710001,2.8842824620581045
"COc1ccc2c(Cn3cc([N+](=O)[O-])ccc3=O)cc(=O)oc2c1
",1.9198,0.413932762373,2.2900261449773893
"Cc1ccc(N2CC[C@H](C(=O)NCC(=O)OCc3ccccc3)C2=O)cc1C
",2.51594,0.616334770219,2.590564364364885
"C[C@H](O)CNC(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1
",1.9228,0.7070503593619999,3.8782257348142224
"CCc1ccc(CC)c(NC(=O)c2ccc3c(c2)COCO3)c1
",3.9302,0.899088874393,2.186246066680127
"COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)C(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1
",1.9904,0.379514168717,5.529866284786767
"CNC(=O)NC(=O)COc1ccc([N+](=O)[O-])cc1
",0.4292,0.609365602389,1.8543042799950555
"O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2)s1)C1CCCCC1
",2.5354,0.748838399613,2.203707005407411
"Cc1ccccc1CC(=O)Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1
",4.705019999999998,0.427737470867,2.1706559956029103
"N#C[C@@]1(NC2CC2)CCC[C@@H](n2cnc3ccccc32)C1
",3.16578,0.925966747991,3.4629015494134934
"O=C(NC[C@H]1Cc2cccc(F)c2O1)c1ccccc1C(F)(F)F
",3.5780000000000003,0.847053009012,2.6936127979863005
"CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(OC)c(Cl)c1
",4.8796,0.742482591554,2.2643096981011097
"CCNc1nccc(-c2cccc(C)c2C)n1
",3.19224,0.861757263665,2.05581946645594
"N#Cc1c(NC(=O)COc2ncnc3ccccc23)sc2c1CCC2
",3.06918,0.7718302872470001,2.3612988652598883
"COc1ccc(OC)c(NC(=O)Cc2c(F)cccc2F)c1
",3.1632,0.909799197774,1.8072297884604005
"O=C(N[C@@H](CCO)c1cccs1)c1c(O)cc(Cl)cc1Cl
",3.614,0.754838717754,2.9308297152242058
"O=C(Cn1c([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21)c1ccccc1
",4.1684,0.41962221892,2.7996989140970183
"Cc1oc(C(=O)N[C@@H]2CCCCc3ccccc32)cc1S(N)(=O)=O
",2.43292,0.831447622849,2.758189606252662
"Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c2cccnc12
",1.91602,0.669159403984,2.2947895078513127
"C[C@H]1CCC[C@@H]([NH2+]C[C@@H](c2ccco2)N(C)C)C1
",2.0244,0.872539708416,4.446693966020677
"C[C@@H]1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)c2ccccc21
",2.9973,0.7202135047820001,3.1904255182657844
"O=C(c1cccc(F)c1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
",3.9687,0.656213781383,2.190488801204552
"C[C@@H](CN(C)C(=O)[C@@H]1CSc2ccccc21)C(N)=S
",2.2565,0.8672614837929999,3.5218529293493765
"Cc1sc(-c2noc(C3CC3)n2)cc1NC(=O)c1ccc(N(C)C)cc1
",4.302219999999998,0.6968064743410001,2.4184147370927427
"CCOCCNC(=O)NCc1coc(-c2ccc(C)cc2)n1
",2.48572,0.7697569630869999,2.1762112692746687
"COc1ccc2c(c1)[C@H](O)CC1(CC[NH2+]CC1)O2
",0.6071,0.781818597811,4.454200857771459
"CCC[C@@H]1CN(Cc2c[nH]nc2C)CC[NH+]1CCOC
",0.23372,0.7705401386059999,4.993227816096395
"CCc1ccc(C(=O)NNC(=O)N[C@@H](C)c2ccccc2C)cc1
",3.26262,0.742767009773,2.3310874248519724
"COc1ccc(Br)cc1COc1c(F)cc(CO)cc1F
",3.8072,0.8556702875069999,2.142409668177528
"CCCSC1=NC(=O)[C@H]2C(=N1)N=C(C)/C(=C(/[O-])OC)[C@H]2c1cccs1
",2.5786,0.754104976262,4.619392094359911
"COC[C@H](N)C(C)(C)[NH+]1CCCCC1
",-0.1925,0.6831799500040001,4.8640496485143325
"COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)CCCC4)CC1)C[C@@H]2O
",2.541,0.704713672579,4.66540389644129
"CC[C@@H](NC(=O)COc1ccc(Br)cc1)c1ccc2c(c1)OCCO2
",3.8666,0.7663275051109999,2.501760076326772
"CC(=O)Nc1ccc(NC(=O)N(C2CC2)[C@H]2CCCc3ccccc32)cc1
",4.7189,0.7890647981550001,2.628384876913225
"O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCC1)c1ccc(Br)cc1
",2.989,0.803310311111,3.5178308199643222
"Nc1nccc([C@@H]2CCCC[NH+]2Cc2ccccc2F)n1
",1.508,0.908070181576,4.277016807925472
"C/C(=N\NC(=O)c1cccc(Br)c1)c1cccs1
",3.6646,0.661328838095,2.062889634136712
"CC1CCC(N(C)C(=O)CNC(=O)c2cccc(Cl)c2)CC1
",3.1069,0.913844043201,2.0475490822813343
"CC[C@]1(c2ccc(NC(=O)c3ccc(SC(F)F)cc3)cc2)CCC(=O)NC1=O
",4.338,0.518068338682,2.9267372232098143
"Cc1csc(C2([NH2+]CC(=O)N(Cc3ccccc3)C(C)C)CCCC2)n1
",3.22142,0.7986731317829999,3.3100272025613737
"CCCn1ccnc1[C@@H](O)c1c[nH]nc1-c1ccccc1
",2.7649,0.751610754085,3.164903563987089
"C[NH2+]Cc1cc(Cl)ccc1OC[C@H]1CN(C)CCO1
",0.7426,0.882064254001,3.610164834956697
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)N[C@@H](C)c1nnc2ccccn12
",2.8663,0.915587321075,3.5215415192081565
"CC1(C)CC[C@@H](CNS(=O)(=O)CCCS(C)(=O)=O)c2ccccc21
",2.1957,0.796756669829,3.1476558749093764
"O=S(=O)(Nc1cnn(Cc2ccccc2F)c1)c1ccc(Cl)cc1
",3.5247,0.734539357297,1.9848904962977123
"Nn1c(=S)[nH]c2sccc2c1=O
",0.83439,0.495528884371,3.1166716313379084
"Cc1csc(N2CC[NH+](Cc3nc(-c4ccccn4)no3)CC2)n1
",0.80162,0.767797740834,3.6170648733291286
"CC(C)(C)OC(=O)c1cccc(C(=O)N[C@H]2CCC[C@H]2CO)c1
",2.5327,0.834923787851,2.8369626091790803
"CN(C)/C=N\C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
",3.2733,0.52395290068,2.6906997862385382
"Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCc4ccccc4C3)cc2c1
",3.36724,0.471140280219,4.182434442627414
"O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1C(F)(F)F
",1.9794,0.762890826589,3.1418591512838905
"CCc1nc([C@H](C)NC(=O)[C@@H](C(C)C)n2cnc3cc(F)c(F)cc32)cs1
",4.4079,0.647168419402,3.5070709839654537
"Cc1ncsc1CC[S@](=O)Cc1cc(=O)n2c(C)csc2n1
",2.32074,0.7070256718119999,3.6257844926222447
"O=C(Cc1cnn(-c2ccccc2)c1)N[C@@H](Cc1ccccc1)C1CC1
",3.5523,0.694725721319,2.5805236535004266
"CC[n+]1cc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2C#N)on1
",3.22376,0.4073047225550001,3.0562898322835776
"CC[NH2+][C@@H](c1ccc(C)cc1C)[C@@H]1CN(C)CCO1
",1.25844,0.896265485377,4.101275180102975
"O=C(NCc1ccncc1)c1cc(Br)ccc1-n1cnnn1
",1.7498,0.7729594189910001,2.2313339341098324
"O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
",-1.2265,0.421831707246,3.4346700480888734
"CNC(=O)[C@@H]1CN(CCc2c[nH]c3ccccc23)CCN1C(=O)c1cccc(C(F)(F)F)c1
",3.3018,0.605942890776,2.8687411386499857
"Cc1nn(C)cc1CCC(=O)N(C)Cc1nccn1Cc1ccccc1
",2.56452,0.655882302557,2.3794215892557613
"Cc1occc1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1nccn1C
",2.38412,0.6881316524860001,2.7077629138133723
"O=C(NCc1cc(Cl)ccn1)Nc1cccc(N2CCCCC2)c1
",4.047,0.8474078529160001,2.0636444523416664
"O=c1c([N+](=O)[O-])c(N[C@H]2CCCc3ccccc32)nc2ccccn12
",3.0922,0.578948896721,2.9035735378652316
"Cc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2ccco2)sc1C
",3.74404,0.6505684141520001,2.512571491772825
"CCOc1ccccc1NC(=O)Nc1cc(C)cn(Cc2ccc(C)cc2)c1=O
",4.55614,0.618681070986,2.1121148277125954
"COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1
",3.07764,0.557431916982,2.829711361975047
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3F)o2)cc1
",4.2203,0.5483660723439999,2.8507098731413
"O=C(NCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
",2.4326,0.856341760107,1.9264312976334088
"CC(C)(C)c1ccc(C(=O)C[C@H](C(=O)[O-])[NH+]2CCCC2)cc1
",0.3541,0.816672589275,4.171237197336885
"CCOc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccccn2)CC1
",2.0874,0.713471991295,2.173491385153218
"C[NH2+]Cc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
",2.2377,0.926438867095,3.1243536772523277
"C[C@@H]1CCC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)[C@@H]1C
",2.0208,0.895043537011,3.1469389164768984
"C[C@H]1CCN(C(=O)c2cc3cc(F)ccc3oc2=O)C[C@@H]1O
",1.775,0.821203283778,3.0519512735577385
"Cc1nn(CCC(=O)N[C@H](C)[C@@H]2CCCO2)cc1[N+](=O)[O-]
",1.17352,0.635089435331,3.297654747656741
"Cc1ccc(NCC(=O)NNC(=O)[C@H]2C[C@H]2c2cccc(F)c2)c(C)c1
",2.80554,0.7179267580390001,2.9058136082219708
"CCc1ccc(N/C(=N/C(=O)c2ccc(C)cc2)NC[C@@H]2CCCO2)cc1
",3.93432,0.601380853975,2.7139757783195098
"O=C(C[NH+](Cc1ccco1)Cc1ccco1)Nc1ccccc1
",2.0964,0.705183842646,3.1025992752362765
"COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccc(CNC(C)=O)cc2)cs1
",4.3605,0.599999857935,2.0033985865321853
"Cc1ccc(OC(=O)c2cccc(C[S@@](C)=O)c2)c([N+](=O)[O-])c1
",3.0009200000000003,0.35945012178,2.7099813054316546
"CC(C)[C@H](CNC(=O)N(C)Cc1ccc(O)cc1)N1CCOCC1
",1.8904,0.838357163027,2.748139778468504
"C[C@@H](CC[NH+](C)C)NC(=O)N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",-1.0746,0.6890021075630001,4.5752685064415894
"Cc1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c(C)s1
",1.51874,0.927925846532,2.26866707744272
"CCN(C)[C@H](C[NH3+])CC(=O)NC1CC1
",-0.7827,0.617644026767,3.7148485214763616
"CC[C@](C)([NH2+]CC(=O)N[C@H](C)c1cccs1)C(=O)[O-]
",-0.5927,0.7305235073280001,4.414036744177081
"CCc1nn(C)cc1CNC(=O)C[C@@H](C)c1cccc(OC)c1
",2.8011,0.8491773169589999,2.7902995746624235
"O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCCCC1
",2.8665,0.818670500392,1.923645190995833
"COCC[NH+]1CCC[C@H]1c1cc(C)on1
",0.34922,0.798412164509,5.004102441081232
"CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[NH+](CC(=O)N2CCCC2)C1
",0.3145,0.793882383159,4.286814681154306
"CC(C)OCCC(=O)N1CCOc2c(Cl)cccc21
",2.8805,0.8460878647229999,2.44711106253758
"CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1CC(C)(C)C
",1.8903,0.770322870461,3.4231660654440503
"Cc1ccc(CNc2ccc3c(c2)COC3)c(Br)c1
",4.39982,0.866944754115,2.24338768478326
"CC[C@@H]1CCCC[NH+]1CCNC(=O)c1c[nH]c2nccc(Cl)c12
",1.7935,0.785404497305,4.509299272515744
"CCN(CCC#N)C(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C
",4.0148,0.795671989817,1.9996691101169808
"CCc1oc2ccccc2c1/C=N/OCc1cc(C)on1
",3.84232,0.5106600102409999,2.7067972143792063
"O=C(CCCCO)N1CCN(Cc2ccc(Cl)s2)CC1
",2.2083,0.820667270933,2.11530203020925
"O=C(C[C@H]1CCS(=O)(=O)C1)Oc1ccccc1Cc1ccccc1
",3.0076,0.611359701253,2.6017726642070347
"CCOC(=O)/C(C#N)=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",2.66508,0.271298479827,2.3075746287430654
"CCC1(CNC(=O)N[C@@H](C)c2nnnn2-c2ccccc2)CCC1
",2.6028,0.851026758955,2.961061440520236
"O=C(NCCn1cccn1)c1ccc2occc2c1
",2.0593,0.779363326536,2.211452789678363
"Cc1c(C[NH2+][C@H](C)Cn2ccnc2)cnn1C
",0.07712000000000001,0.817860656267,4.1043359989137596
"Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1N1CCCCC1=O
",4.3258199999999984,0.5979356304,2.1182207310687904
"c1ccc2c(c1)OC[C@H](C[NH2+]Cc1ccc3c(c1)OCCO3)O2
",1.3612,0.935790973287,3.4730374927226237
"[NH3+]C[C@@H]1CCC[C@@H]1NC(=O)c1cc(C(F)(F)F)ccc1F
",1.9849,0.828802437735,3.4727321593557505
"CC(C)N1C[C@@H](C(=O)Oc2ccc3c(c2)CCC(=O)N3)CC1=O
",1.7336,0.685737201679,2.9131019785085783
"COc1ccc(-c2n[nH]cc2C(=O)NC[C@@H](C)CC2(C)OCCO2)cc1
",2.6043,0.791413105756,3.399002206952666
"O=[N+]([O-])c1ccc2[nH]nc(OCc3ccc(Cl)cc3)c2c1
",3.7035,0.5718853411429999,2.172237466586015
"O=C(NCC1(O)CCCCC1)Nc1cnn(C[C@@H]2CCCO2)c1
",1.8788,0.776973887042,3.0163854386119064
"CCC(CC)(NC(=O)NC[C@H]1CCOC1)C(=O)[O-]
",-0.3692,0.7038581298700001,3.6291119035046804
"NC(=O)N[C@@H](CC(=O)Nc1cccc(-n2ccnc2)c1)c1cccs1
",2.672,0.6307766264679999,2.8026639224806167
"Cn1cc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2cccc(F)c2)n1
",3.9886,0.6813622179250001,2.8669473759526465
"CCN(Cc1ccccc1)C(=O)CNC(=O)[C@H](C)[NH+]1CCCCCC1
",0.9987,0.7848068076899999,3.6137415226973
"CCCOc1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2)cc1OC
",4.4141,0.722403123828,1.966526620792028
"Cc1cc(C)c(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c(C)c1
",2.93696,0.824650011979,3.5587315646210858
"Cc1ccc(NC(=O)C[NH+](C)Cc2cc(Cl)cc3c2OCOC3)cc1
",2.16832,0.8606183746160001,3.6157930936615483
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O
",4.1676,0.719519809353,3.2065466140018635
"CC(=O)N1CCN(C(=O)CC[NH2+][C@@H]2CCC[C@@H](C3CC3)C2)CC1
",0.5994,0.820862928066,3.9184929895679215
"Cc1ccc(/C=C/S(=O)(=O)[N-]c2cc(Cl)ccn2)cc1
",4.04932,0.824587430661,3.181627608578252
"COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccco2)C1=O
",3.8102,0.466827834505,2.570282631774175
"Cc1ccc[n+](C[C@H](Br)C(=O)[O-])c1
",-0.20408,0.563388488325,4.061015348400712
"CCc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)c1
",4.7744,0.6458864934440001,2.0221125002465605
"CC1(C)CCCC[C@@H]1n1nnnc1-c1ccc(N)cc1Cl
",3.717,0.8343119491590001,3.1693985818339283
"C[C@@H]1SCCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)[C@@H]1C
",2.289,0.8872669265080001,3.765145094490905
"COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)SC2=S)cc1
",4.7188,0.4858343930870001,2.335760611848644
"CC[NH+](CC)CC(=O)Nc1ccc2c(c1)CCC2
",1.0385,0.811651898213,3.2037937065349014
"CC(=O)Nc1ccc(Sc2ccccc2Cl)cc1
",4.4496,0.8592026508920001,1.7458561499738163
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@@H](C)Oc2ccc(-n3cnnn3)cc2)c1
",2.8105,0.573236959025,3.054228552401792
"CCCc1nc(N[C@H](C)Cn2cncn2)c2cnn(C)c2n1
",1.4079,0.748144368034,3.206281373161061
"c1cc(OCCn2cc[nH+]c2)cc(-n2ccnc2)c1
",1.5669,0.700688442642,3.3384125062775554
"CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)N(C)c2cccc(Cl)c2)c1=O
",3.4506,0.645653200653,2.781453272924677
"C[C@@H](CO)CS(=O)(=O)[C@@H](C)C(=O)NCC(F)(F)F
",0.0966,0.746184010163,3.5032756248345236
"CC(C)[C@@H]([NH2+]Cc1cccc(-c2nc[nH]n2)c1)C1CC1
",1.9697,0.848223432748,4.28053465578448
"Cc1ncccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
",3.34572,0.620826448157,3.2230031346022106
"CC[C@H](c1ccncc1)N(CC)C(=O)c1cc(OC)c(OC)cc1C
",4.02062,0.735167421268,2.7368158455575387
"C[C@H](c1ccoc1)[NH+]1Cc2ccccc2C[C@@H]1C(=O)[O-]
",0.1003,0.884290329754,4.8064191032220585
"CN(C(=O)/C=C/c1cccnc1)[C@H](c1ccccc1)c1ccccn1
",3.7378,0.650736866055,2.7408824419748217
"Cc1cc(N2CCCC[C@@H]2c2[nH]cc[nH+]2)n2nc(C(F)(F)F)nc2n1
",2.32532,0.768977801001,4.235773158666967
"CC[C@@H](NC(=O)NCCn1cc[nH+]c1)c1ccc(C)c(F)c1
",2.2002200000000003,0.846719956544,3.716018983937381
"CC(C)COC1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)CC1
",0.4764,0.596247492543,3.7862378498969114
"O=C(NCC(F)(F)F)[C@H]1CCCN(C(=O)c2ccon2)C1
",1.2053,0.921492084578,2.929457036179114
"Cc1c(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)[nH]c2c1C(=O)CCC2
",1.30552,0.872705977784,3.0267446185950773
"C[NH+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc(F)c(F)c1
",0.78798,0.829543293443,4.1867804269550515
"CCc1nc([C@H](C)NC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cs1
",3.5984199999999995,0.8339743982469999,2.78718326637202
"Cc1cc(-c2cc(N)c(=O)n([C@H](C)C(=O)NCCc3ccccc3F)n2)c(C)o1
",2.76134,0.660882758456,3.006778184748277
"C=CCN1C(=O)/C(=N\NC(=O)[C@H]2COc3ccccc3O2)c2ccccc21
",1.8795,0.6685984350899999,2.9321574351242443
"CC1=C(C(=O)N(C)C)[C@@H](c2cnc(-c3ccccc3)s2)NC(=S)N1
",2.6911,0.82291780111,3.1458757141745877
"O=C(Nc1ccccc1F)N(CCO)[C@H]1CCc2ccccc21
",3.3394,0.892502578761,2.5995260606764092
"C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O
",4.7362,0.466712863439,2.4983674856237883
"CCc1cccc(C)c1NC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",1.28542,0.8691020550249999,3.5779271394643697
"CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3
",4.0732,0.734163707483,3.0460526274163406
"CN(CC(C)(C)C)C(=O)c1cccc(C(=O)N[C@@H](CO)c2ccco2)c1
",2.8611,0.825511778968,2.8555936654751104
"C[C@@H](C1CC1)N(C)C(=O)NCc1ccnc(OC2CCC2)c1
",2.9528,0.8705807165889999,2.9419999463911086
"O=S(=O)(N/N=C/c1ccc(-c2ccccc2)cc1)c1ccccc1
",3.666,0.555452275822,1.8013567600339735
"CC(C)n1ncc2cc(CN(C)[C@H]3CCCc4c3cnn4C)c(Cl)nc21
",3.9085,0.629834736567,3.4099546889393952
"CC[NH+](CC)c1ccc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)c(C)c1
",-0.30618,0.797118798547,4.0209714499531435
"C[C@@H]1Cc2ccccc2N1C(=O)CN1CCO[C@H](Cn2cccn2)C1
",1.5617,0.8553410868800001,3.198597631015036
"C[NH2+][C@@H](C)c1cccn1CCC[C@H]1CCCO1
",1.7015,0.808259558845,4.093087848187091
"Cc1cc(Br)cnc1N(CCO)C1CC1
",2.11362,0.91434099041,2.5621871525750244
"O=C(NCc1cc[nH+]c(N2CCCCCC2)c1)N[C@H]1CC=CCC1
",2.789,0.829576405459,3.779118106762033
"COc1nn(C)cc1C(=O)Nc1nnc(C)s1
",0.8409200000000001,0.889999819022,2.4182256653102776
"Cc1ncoc1C(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CCCC3)C2)CC1
",0.50492,0.852287669322,4.319922255355187
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](c2ccccc2C)C(C)C)c(C)o1
",2.93164,0.817403241541,2.9725249155919826
"COc1ccc(C(=O)NNC(=O)NC2CCCCC2)cc1
",1.9719,0.7489517275830001,1.8137974665860168
"CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2[nH]c3ccccc3c2Br)cc1
",3.5576,0.493180793675,2.673688609739763
"c1ccc(CCNc2nn3nnnc3c3ccccc23)cc1
",2.3271,0.6253148826389999,2.3320051753685767
"Cc1ccc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c1
",4.06952,0.772037014806,1.8442368133470024
"Cc1ccc(C(=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1ccccc1)N1CC[NH+](C)CC1
",-1.01518,0.541503519529,3.765227994680908
"CSc1nccn1-c1ccc(C(=O)NCC2([O-])CCC2)cc1
",1.607,0.858323855749,2.790105243042836
"CC(=O)N1CCN(C2=NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)S2)CC1
",1.7292,0.456149642421,2.390333653759061
"COC(=O)[C@@]1(Nc2ccccc2Br)CCCC1(C)C
",3.9829,0.8241682372069999,3.2935179907752365
"C[C@@H](Cc1cccs1)NC(=O)CSc1ccccc1
",3.5876,0.803713718732,2.386971035422896
"N#CCOc1cccc(NC(=O)c2ccc(C[NH3+])o2)c1
",1.17618,0.862956349348,2.6926744998448786
"CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C
",3.0052,0.649113192011,2.050179712755288
"COC[C@@H]1CCC[NH+]1Cc1cc(OC)c(O)c([N+](=O)[O-])c1
",0.5027,0.601649257505,4.4525767635718605
"Cc1cc(C)c2c(CC(=O)N3CCC4(CC3)NCCNC4=O)coc2c1C
",1.98116,0.8534292226719999,3.4367776157533316
"COc1ccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1
",2.2656400000000003,0.488832946302,2.2770281421723126
"C#CCOc1ccc(C[NH+](C)C[C@H]2CCCCO2)cc1
",1.2824,0.798978670147,4.019097744897176
"COc1ccc([C@H]2CCN(C(=O)c3cn(C)nc3C(C)(C)C)C2)cc1
",3.3559,0.8438216477420001,2.7637937719789427
"CC1(NC(=O)CCc2nc(-c3ccccn3)no2)Cc2ccccc2C1
",2.7379,0.762732358132,2.585342849787548
"N#Cc1ccc(N2CCC(NC(=O)C3=NO[C@@H](c4ccccc4)C3)CC2)nc1
",2.55588,0.885049510953,2.9843081765576316
"N=C1/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN12
",3.81687,0.50363034892,2.6359216163735373
"Cc1ccc(C(=O)N=C=S)cc1C
",2.54644,0.5030543200500001,2.41720590385498
"CCc1cnc(NC(=O)Cn2c(=O)n(CC)c3ccccc32)s1
",2.4805,0.7805543613150001,2.2656055717904025
"O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.7238,0.589230962461,2.254109857448549
"C[C@H](CNC(=O)c1cn(C)nc1C(F)(F)F)C[NH+]1CCCCC1
",0.8736,0.853239706036,4.252192294442644
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C=C(c3ccc(Br)cc3)N=N2)C1
",3.4261,0.704975574492,3.5293829409780817
"O=C(NCc1ccccc1COCc1ccccc1)c1cc2ccoc2cn1
",4.4746,0.497089518263,2.2668449867386578
"CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C[C@@H]1CCC[NH+]1C
",1.8494,0.90919554621,4.174039735130053
"CCCOc1ccccc1[C@@H]1CC(=O)NC2=NC(SCc3ccc(Cl)cc3)=NC(=O)[C@@H]21
",4.5766,0.660584474749,3.6748707304484642
"COc1cccc(CNC(=O)[C@@H]2CCCN(c3nc(C)nc4onc(C)c34)C2)c1
",2.77604,0.705715707789,2.8465016347019367
"CCOC(=O)C[C@@H](C)NC(=O)Cc1ccc(C)c(O)c1
",1.70102,0.7833174738349999,2.4986727124646433
"O=C(CCN1C(=O)COc2ccccc21)NCCc1ccccn1
",1.556,0.8827377870559999,2.117064891902105
"O=S(=O)(NCC1CCN(c2cnccn2)CC1)c1ccc2c(c1)OCCO2
",1.4427,0.8339640749889999,2.4127384253239037
"O=C(OCC(=O)N1CCc2ccccc21)[C@H]1SCCc2sccc21
",3.2110000000000003,0.7777528768269999,3.1635651056786074
"COc1ccc(CN(C(=O)c2ccnnc2)[C@H]2CCCC[C@H]2C)cc1OC
",3.7149,0.754625566138,3.149372973867443
"CCO[C@@H](C)c1nc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)cs1
",2.9835,0.903181665188,3.5220370347535064
"C[C@](O)(CNc1ncnc2sccc12)c1ccco1
",2.6039,0.7633597864399999,3.343901385073247
"CCOc1ccc([C@@H](C)[NH2+]Cc2ccc(C)s2)cc1
",3.2798199999999995,0.8460855725409999,3.4267315016233635
"C[C@@H](c1ccccc1Cl)N(C)Cc1cccc(NN)[nH+]1
",2.6327,0.655460099657,3.8523397454316752
"Cc1occc1C(=O)NCC(=O)NCC1(c2ccc(F)cc2F)CC1
",2.44402,0.842034678518,2.454214446878984
"CCN(Cc1ccccn1)C(=O)c1sccc1C#N
",2.67708,0.8551980014730001,2.3711412512168253
"CN(CCCc1n[nH]c(N)c1C#N)c1ncccc1C#N
",1.19926,0.859955401673,3.0481374926616347
"O=C([O-])CCn1cncc(-c2nc(-c3ccccc3)no2)c1=O
",0.1003,0.673676712756,2.696789423323484
"O=C1CC[C@H](COC(=O)CSc2ccc(F)c(F)c2)N1
",1.8787,0.670480265419,2.9233369981789283
"CC[C@@H](C)N(C)S(=O)(=O)CC[NH3+]
",-0.7116,0.657358821334,4.028384632327196
"CC(C)(C)c1csc(CC(=O)CSc2ccccc2F)n1
",4.4836,0.726741979144,2.4669372543844243
"C[C@H]1CN(C(C)(C)CNC(=O)CSCC(F)(F)F)C[C@@H](C)O1
",2.2859,0.805616825255,3.5705803730054937
"Cc1cc(C)c2cc(C(=O)Nc3cccc(C(=O)NCc4ccccn4)c3)[nH]c2c1
",4.36204,0.447051037039,2.1791876284448097
"Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n(C)c2c1C
",2.84804,0.670197199759,2.4296608406578315
"C[NH2+]C1CCC(N(C)c2ncnc(OC)c2[N+](=O)[O-])CC1
",0.334,0.635147907623,3.6491934878061754
"C[C@H]1CC(C(=O)NC2(c3ccc(Cl)cc3)CC2)C[C@H](C)O1
",3.6489,0.90098214134,3.2504202648981213
"CCC[C@@H]1CCC(=O)N(C[C@@H](CS)c2ccccc2)CC1
",4.1288,0.7537551275200001,3.1231307423517016
"O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc([N+](=O)[O-])cc1Cl
",3.4143,0.531964655843,2.2806631659644374
"O=C(Nc1ccccc1F)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1
",3.1962,0.545198063216,2.0385623990849844
"O=C(c1nnc(-c2cc(S(=O)(=O)NCc3cccs3)c[nH]2)o1)N1CCCC1
",1.8407,0.647354013093,2.8425170860983773
"CC(=O)Nc1ccc(NC(=O)N[C@H](C)c2ccc(F)cc2)cc1
",3.6668,0.783796803295,2.1173224112008846
"CS(=O)(=O)CCCNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1
",1.1948,0.622657450504,2.0859712988250334
"CC(C)(C)OC(=O)N1CC[C@@H]([S@@](=O)c2cnc3ccccc3n2)C1
",2.7468,0.8306946690800001,3.5633954138544417
"N#Cc1cccc(NC(=O)C[n+]2ccsc2N)c1
",1.12818,0.820864813336,2.692376511964765
"COCC[S@@](=O)CCCc1csc(C)n1
",1.77922,0.7423913026119999,3.2578878380749234
"CNC(=O)[C@H](C)CN(C)C(=O)c1oc2c(c1C)C(=O)CCC2
",1.56112,0.923618275325,3.18942590659373
"CCCN1CCC[C@@]2(CC[NH+](Cc3ncccn3)C2)C1=O
",0.284,0.886712668449,4.8931713290339856
"O=C(NCCC(F)(F)F)Nc1ccc(F)cc1Br
",3.6621,0.7948103499160001,2.129610618299606
"CSc1ccccc1NC(=O)Cn1ccccc1=O
",2.2089,0.872093747648,1.956441251216825
"CCc1cc(N[C@H](C)c2ccccc2O)n2nc(C)c(C)c2n1
",3.78724,0.74632153018,3.0077945265855
"O[C@@H](C[C@H]1CCCN1c1ncnc2ccc(F)cc12)c1ccco1
",3.4544,0.7780655305949999,3.3150912445908713
"C[C@@H]([NH2+]C[C@@H]1CCO[C@@H]1C(C)(C)C)c1nc2ccccc2n1C
",2.6489,0.93884595458,4.329250241735628
"CC[C@H](C)c1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1
",4.3775,0.7330503852979999,2.5083243374526845
"CC1CCN(C(=O)[C@@H](C)S(=O)(=O)Cc2cccc(F)c2)CC1
",2.3875,0.853489034878,2.655741043490732
"Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2C)[C@H](C)C1
",3.69394,0.654828698276,2.753343732085554
"CCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1
",1.7311,0.8575437482709999,2.1976481995575003
"Cc1cccc(O[C@H](C)C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)c1
",1.25462,0.7638583343690001,3.3339664730571394
"Cc1cc(N(C)C)ccc1NC(=O)CCOc1ccccc1F
",3.60772,0.862586374437,1.876455157589218
"COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)cc1OC
",4.8057,0.384206417931,2.336600687478798
"CC[NH+]1CCN(c2ncnc(Oc3ccc(C(C)C)cc3)c2N)CC1
",1.6993,0.872427658598,3.3957751798386155
"COc1ccccc1OCCC(=O)NC1(C)Cc2ccccc2C1
",3.1378,0.8755025282819999,2.258218088270956
"Cc1cc(OCC(=O)NCCc2ccccc2)ccc1Br
",3.49522,0.8484687234530001,1.6858613127398616
"COc1ccc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc1[N+](=O)[O-]
",4.16072,0.416049853818,2.5458467971559666
"COc1ccc(OCCC[NH+]2CCN(C(=O)CO)CC2)cc1
",-0.8165,0.676547286468,3.2889365439999434
"c1ccc(-c2cnc(C[NH2+]C[C@H]3CCCN3c3cccnn3)o2)cc1
",1.864,0.748672467565,3.6479684609421534
"O=C(Cc1ccc[nH]1)N1CCS[C@@H]2CCCC[C@@H]21
",2.4438,0.890109512686,3.6955818657634074
"O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2
",3.2292,0.7913103019650001,2.6870379084970253
"Cc1cccc(NC(=O)C(=O)N(C)Cc2ccc3c(c2)OCCO3)c1C
",2.67174,0.857372810897,2.2231650005279384
"CC(C)n1ccc(Cn2cc(C(=O)[O-])cc2Br)n1
",1.4398,0.8668601615539999,3.386547922067268
"C[C@H]([NH2+][C@H](C)C1CCOCC1)c1c(F)cccc1Cl
",2.9186,0.8969578159909999,3.952745136561612
"C[C@H](Cc1cccs1)N(C)C(=O)NC[C@H]1CC=CCC1
",3.6768,0.802630220913,3.396950893019471
"COC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc(C(=O)N(C)C)c1C
",3.69292,0.590339018912,2.9829938139625884
"CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(Br)c2)SC1=S
",4.4413,0.494676435795,2.428646564622205
"COc1ccc(C)cc1NC(=O)[C@H](NNC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
",3.38922,0.47115051532,2.7226045211757786
"C[C@H](C(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1ccsc1
",1.1861,0.745647282222,4.5809691979536025
"O=C(CSc1nnc(Cc2ccccc2)n1-n1cccc1)Nc1ccccc1
",3.7126,0.475761958659,2.3143739950797158
"O=C(c1cccc(Cl)c1Cl)N1CC[NH+](CCCO)CC1
",0.7165,0.873949754729,3.538771839347482
"Cc1cc(=O)c(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)nn1-c1ccccc1
",0.33632,0.861587254173,3.7783905558983735
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)ccc21
",3.5948,0.446692693701,2.180808397914332
"Cn1cc[nH+]c1N1CCN(C(=O)C2C(C)(C)C2(C)C)CC1
",1.17,0.830981189521,3.6153650490035982
"CNc1ncc(CN(C)C(=O)c2cnc(-c3ccncc3)nc2)cn1
",1.6425,0.76319138979,2.4942666207920268
"CN[C@@H]1C(=O)Nc2cc(N3C[C@@H](C)O[C@H](C)C3)c(Cl)cc21
",2.1662,0.8818218856550001,3.6661712476820285
"O=C(Nc1ccc(CCN2CCOCC2)cc1)c1cccc2ncccc12
",3.3618,0.742757564349,1.9112832695303297
"C[C@@H]1CCC[C@H]1NC(=O)c1csc(/C=C/C(=O)[O-])c1
",1.4296,0.8557275809379999,3.7227474587677065
"Cc1ccsc1CNC(=O)CSc1nnc(C2CC2)n1C1CC1
",3.2688200000000003,0.7673702544519999,2.4894041516720584
"CN(Cc1ccc(Cl)s1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",3.9815,0.45459081315,2.2863044416760374
"COc1ccc(C(=O)Cc2nc3ccccc3n2C)cc1
",3.0073,0.682746399374,1.84278438966294
"CCCCn1nc(C(=O)Nc2cc(OC)c(OC)cc2C)ccc1=O
",2.62132,0.8314015292839999,2.059350232832161
"COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1
",4.8387400000000005,0.469370872397,2.279528878427572
"C[C@H](CCCO)NC(=O)N(C)CC12CC3CC(CC(C3)C1)C2
",3.0052,0.784013520428,4.259325094159461
"CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1c1cnn(C(C)C)c1
",1.5802,0.85657850234,3.5068701322721267
"NC(=O)[C@H](N=O)Nc1ccc(Cl)cc1F
",1.4688,0.777443266136,3.2157719589540443
"CC[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccccc1
",0.7543,0.770028069903,3.222225457407725
"CC[NH2+][C@H](Cc1nc([C@]2(C)CCCO2)no1)C1CC1
",0.9996,0.84578462743,4.756550168008152
"Cc1cc(S[C@@H]2CCC[C@@]([NH3+])(C(N)=O)C2)n(C)n1
",0.22922,0.843094514075,4.471954745713643
"[NH3+]C[C@H](CO)Cc1ccc(Cl)cc1Cl
",1.3863,0.822020599026,3.358375154587205
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1cccc(C(=O)OC)c1
",2.2837,0.831627664998,2.9152654663592728
"COC(=O)CCCOc1c(F)cc(C=O)cc1F
",2.1093,0.447005837041,2.272480732114364
"CCc1noc(CC)c1CC(=O)Nc1ccc(N2CCCC2)c(C)c1
",3.88922,0.837605903671,2.4431890476609315
"CC(=O)N1CCC(NC(=O)c2ccccc2C(=O)c2ccccc2)CC1
",2.6583,0.8591011157080001,1.871045081979254
"CC(C)(NCc1nc(-c2ccoc2)no1)c1nccs1
",2.8110000000000004,0.7732112013789999,2.9895088988397127
"CCOC(=O)C1(c2nc([C@H]3CCC[C@@H](CC)C3)no2)CC1
",3.3481,0.764137470649,3.48255597051337
"Cc1ccccc1CNC(=O)c1ccncc1C#CC[NH3+]
",0.91342,0.8329559503120001,2.7442820819706317
"COc1ccc(C2=C(O)C(=O)N(c3nnn[n-]3)[C@@H]2c2ccc(Br)cc2)cc1
",2.6571,0.680574753976,3.611965296493644
"O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccn1
",1.5903,0.499785193505,2.3481679510021216
"CC[C@@H](C)NNC(=O)CC[NH+]1CCCCC1
",-0.1354,0.571873325227,4.690097700113845
"O=C(N[C@@H]1CS(=O)(=O)Cc2ccccc21)c1cncc(OC2CCCC2)c1
",2.8025,0.867770956302,3.092453293112412
"Cc1nn(-c2ccccc2)cc1CN1CCN(CC#N)CC1
",1.8219,0.81293274861,2.2128709533406035
"COc1ccc(-n2nc3c(N4CCC[C@@H](C(=O)NCc5ccccc5F)C4)nnc(C)c3c2C)cc1
",4.11284,0.423093255748,2.994615072092893
"COCCN(CC(=O)N(C)C)Cc1c(C)nc2sc(C)cn12
",1.54924,0.782448268855,2.8217656648790648
"Cc1nnc(CN(C)C(=O)N[C@@H](CC(C)C)c2ccc(Cl)cc2)n1C
",3.70572,0.826771625616,2.8682626781367246
"CCCn1ccc2ccc(NC(=O)[C@H](C)[NH+](C)C)cc21
",1.5228,0.860387799858,3.5031408243527538
"COc1cccc(C[NH2+]Cc2ccc(Br)c(C)c2)c1
",3.02972,0.890019048889,2.9269720204475935
"CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(F)cc3)o2)cc1
",5.03008,0.46362045418,2.1376848523549707
"C/[NH+]=C(\NCc1cccc(CO)c1)NCc1ncc(C)s1
",-0.11038,0.473703829799,3.2338359281244777
"CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1
",3.8352,0.818339446225,3.1250294202181728
"C[C@H](c1ccccc1)N(C)C(=O)Nc1cc2c(cc1Cl)OCCCO2
",4.7262,0.8225757272040001,2.6453941770851674
"Cc1ccc(-n2nc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2=O)cc1
",2.62372,0.681078763753,2.30663965802869
"Cc1nnc([C@H](C)[NH+]2CCC(NC(=O)c3ccc(C)s3)CC2)o1
",1.28624,0.893100717348,4.152630772887276
"CC(=O)c1ccc(OC(=O)c2ccccc2OC(F)F)cc1
",3.7098,0.46643284325,1.8541160431892791
"CCC(=O)N[C@@H]1CS(=O)(=O)Cc2ccccc21
",1.1823,0.8712273867020001,2.9535300455586064
"C[C@H](NC(=O)CSc1nc([C@H]2CCCO2)n[nH]1)c1ccc(F)cc1
",2.7648,0.77888002728,3.2670180864446667
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)Nc1ccccn1
",0.1206,0.837360926352,2.699517778884685
"C[C@@H](O)C(=O)N/N=C\c1c(F)cccc1Cl
",1.31,0.6291429907020001,2.723146358432272
"O=C([O-])CS[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
",2.8683,0.844847442104,2.8662874174638944
"Nc1nc(-c2cccs2)cc(-c2ccccc2Cl)n1
",4.1077,0.742505832882,2.074069363104936
"O=S(=O)(Nc1ccc(-c2nc[nH]n2)cc1)c1ccc(Cl)cc1
",2.9259,0.760757850377,2.376631049494449
"C[C@]1(c2cccc(OC(F)(F)F)c2)CCCCC[NH2+]1
",2.9378,0.8732998636579999,3.8172138431811766
"C[C@@H](O)[C@@](C[NH3+])(Cc1ccc(Cl)s1)c1ccccc1
",2.5047,0.873840359763,3.7660388956327284
"Cc1ncnc(OCCC(=O)[O-])c1C
",-0.38776,0.677927372746,3.061424715246793
"CCOC(=O)N1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1
",2.9795,0.745574956807,2.4852901027615086
"O=C(N[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cc2nc([O-])[nH]c(=O)n2c1
",0.6261,0.594683866477,3.3169555735341887
"C[NH+]1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1
",-0.3324,0.7568342183589999,3.5507591533147265
"CC[C@@H](C)[C@H](C)N(C(=O)c1cnn(-c2ccncc2)c1C)C1CC1
",3.61492,0.7937482896070001,3.301927268566893
"O=C(CSc1ccc2ccccc2n1)Nc1cc(Cl)cc(Cl)c1
",5.2724,0.619241248107,2.0130831296171903
"Cn1nc2n(c1=O)CCN(c1nc(-c3ccncc3)nc3c1CCC3)C2
",0.9427,0.694979590889,2.8748294894636612
"CN1CCc2cc([C@@H](N)C[NH3+])ccc21
",-0.0794,0.709286864867,3.5081954909310245
"C=CCOc1ccc(C(=O)N(C)[C@H]2CCC[C@@H](C)C2)cc1OC
",3.9107,0.7219656772949999,2.9306333852779822
"CCc1nn(C)cc1NC(=O)c1ccc(C(=O)OC)cc1
",2.0214,0.877391641549,2.104170410883098
"CN(CC1=NS(=O)(=O)c2ccccc2N1)C1CCC(CO)CC1
",1.6822,0.880567340749,2.8154363410211705
"CCN(c1ccc(C(=O)N(C)C)nn1)C1C[NH2+]C1
",-1.0497,0.778523742565,3.611782458958947
"COc1ccc(Cc2noc([C@]3(C)COC[C@H]3[NH3+])n2)cn1
",-0.0376,0.873703935389,4.115136126967086
"Cc1nnc(N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)s1
",2.17212,0.8584778237720001,3.234444588505548
"COc1ccc(N2CCC[NH+]([C@@H](C)c3nc(C)no3)CC2)cc1
",1.24282,0.930353563007,4.038968503284975
"C[C@H]1CCCC[C@@H]1N(C)C(=O)C(=O)Nc1ccccc1
",2.6622,0.839687228952,2.8139130821461347
"O=C(Cc1csc(N2CCCNC2=O)n1)Nc1cnc(-c2ccccc2)s1
",3.3675,0.675490482043,2.693298308478722
"C[C@H](c1ccccc1Br)N(C)C(=O)Cc1ccc[nH]1
",3.5393,0.896949773037,2.9341531755469252
"Cc1nc(S[C@@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)Nc1ccc(Cl)cc1
",4.76622,0.430809200687,2.7323717645596273
"CSC[C@@H](C)C(=O)NNC(=O)c1ccccc1O
",1.1523,0.7249152077,2.669824933331995
"COc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c(OC)c1
",4.0515,0.6907187162639999,2.959391957768956
"Cn1cc(C[NH+](C)Cc2ccccc2-c2ccccc2)c(=O)n(C)c1=O
",0.9659,0.756117059929,3.4184046362523555
"O=C(c1ccc(-n2cccc2)nc1)N(Cc1cccs1)C[C@H]1CCCO1
",3.7552,0.647033907037,2.9220216712721303
"C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccccc1
",4.94062,0.499057988928,2.4980497994944493
"O=c1sc2ccccc2n1Cc1nc(CCc2ccccc2)no1
",3.2795,0.551153788977,2.231796184271708
"C1=C[C@@H]2c3cccc(OCc4ccccc4)c3N[C@H](c3cccnc3)[C@H]2C1
",5.4871,0.611257244286,3.268340650685285
"CC(C)n1ncnc1C[C@@H](N)C(C)(C)[NH+](C)C
",-0.3481,0.766217292606,4.3206514709417325
"CC1=C[C@H](C[C@H](C#N)C(=O)c2ccc(C)cc2)Nc2ccccc21
",4.6052,0.801284530151,3.4793332743258407
"C[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2S1
",5.2381,0.7334526157439999,2.7298401229001925
"COc1ccc(C[NH+]2CC[C@@H](c3ccccc3OC)C2)cc1O
",1.9818,0.891501335727,3.8755650067814784
"Cc1cccc2c(NC[C@@H]3CN4CCCC[C@@H]4CO3)cc[nH+]c12
",2.62752,0.943701285499,4.112563093988388
"C=C(C)[C@@H]([NH2+]C)[C@@H]1CC[C@H](CC)C1
",1.9506,0.643629058936,4.746508748990402
"COc1cc([C@@H]2CC(=O)NC3=NC(SCc4ccc(Cl)cc4)=NC(=O)[C@@H]32)ccc1O
",3.502,0.73577958645,3.72207721800614
"C[C@H]([NH2+][C@@H]1CCc2cc(N)ccc21)C1CCCCC1
",2.7883,0.8005085500650001,3.997113058451044
"C[C@@]1(C(=O)Nc2ccc(F)cc2C#CC[NH3+])CCCO1
",0.9267,0.801435338513,3.749831228948159
"Cc1cc(NC(=O)CSc2nncn2C)no1
",0.8423200000000001,0.825430592235,2.3498165818405568
"CN(CCc1cn[nH]c1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CC(C)(C)C)C(=O)[C@H]13)O2
",1.2387,0.798419209005,5.362994776065245
"COc1cc(/C=N/N2[C@@H](S)N=N[C@@H]2[C@@H]2C=C(C)N=N2)ccc1O
",2.7802,0.651561764721,4.7800969207297115
"O=C(C1=Cc2cc(F)ccc2OC1)N1CCC(Cn2ccnn2)CC1
",2.1318,0.860518307465,2.736294439548613
"CCn1c(SCc2cccc([N+](=O)[O-])c2)nnc1-c1c[nH]c2ccccc12
",4.6468,0.285952220075,2.335094600891276
"COc1ccc(-n2ccnc2-c2nc3c(cnn3Cc3ccncc3)[nH]2)cc1
",3.064,0.507025690813,2.658671122049132
"O=C(CCCn1ccnn1)N1CC[C@@H](Oc2ccccc2Cl)C1
",2.3916,0.8138633281829999,2.8361415809770048
"CCSCCN(C(=O)c1nc([O-])nc2ccccc12)C1CCCCC1
",3.2314,0.730017420677,2.9625358515612583
"CC(=O)Nc1cc(C(=O)Nc2ccc(C(C)=O)c(C)c2)ccc1F
",3.54742,0.82290386121,1.8620138690787744
"CC[NH+]1CCN(CCCNC(=O)c2cc(Br)ccc2Cl)CC1
",1.4428,0.729887108511,3.2424814217028857
"COC1CC[NH+](CC(=O)N[C@H](c2cccs2)C(C)(C)C)CC1
",1.6452,0.8715775925139999,4.2769235277278055
"CCCCN(C)C(=O)C(=O)Nc1cccc(C(=O)NC)c1C
",1.55162,0.817678579027,2.137172900863419
"CCc1[nH]c2ccc(CNC(=O)c3cnc(-c4cccnc4)nc3)cc2c1C
",3.82072,0.5412853141539999,2.416802416457536
"C[C@H]1CC[C@@H](C)CN1C(=O)Nc1ccccc1OCC1CC1
",4.1277,0.873769979167,2.8493001813395398
"CCCc1cc(NC(=O)C(=O)NCC(=O)NC2CCCCC2)n(C)n1
",0.8762,0.673162975099,2.4309602471656544
"COc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Cl)cc1
",4.1103,0.427837809501,2.3478521600472786
"CC[C@@H](CNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
",3.7166,0.7081502421960001,2.4324783498257645
"NC(=O)N/N=C/c1ccc(SCC(=O)Nc2ccc3ccccc3c2)o1
",3.1658,0.347555268199,2.371418412540585
"Cc1nn(C)c(Oc2cccnc2)c1CN1C[C@H](C)OC[C@@H]1c1ccccc1
",3.87782,0.652597794955,3.3433908204283487
"C1CC[C@H]2C[C@H]([NH2+]C[C@@H]3CN4CCC[C@@H]4CO3)CC[C@@H]2C1
",1.7719,0.8654153295229999,4.715861835249083
"COc1ccc(C2=NN(C(=O)CCl)[C@H](c3ccc(C)cc3)C2)cc1
",3.92012,0.7637825786139999,2.541127956357341
"COC(=O)[C@@]1(NC(=O)Cc2ccccc2F)CCOC1
",0.8165,0.843120192253,2.8287850751020045
"CCCN(Cc1ccc(C#N)cc1)C(=O)NCCN1C(=O)CCC1=O
",1.62888,0.768702630861,2.3304450823304883
"CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2
",3.1584,0.8473531574869999,3.4802320259026835
"CC(C)CC1=C[C@H](C(=O)N2CCC([NH+]3CCC(C(=O)N4CCOCC4)CC3)CC2)N=N1
",0.8955,0.711668469323,4.538741260260736
"CCc1c([O-])c(/C(C)=N\O)c(=O)n(-c2ccccc2)c1-c1ccccc1
",3.3387,0.438398642161,2.7104908171770425
"CC[NH+]1CCN(c2nc3ncn(CC(=O)Nc4cccc(C)c4)c(=O)c3s2)CC1
",0.5249199999999999,0.649992955405,3.3956386008539416
"COc1ccccc1[C@@H]1O[C@H](C)Cn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
",3.2224,0.491888181407,3.4331696335462385
"Cc1n[nH]c(S[C@H]2CCC[C@@](C#N)(NC(C)C)C2)n1
",2.4082,0.8848563471590001,4.427263278796735
"Cc1ccc(-n2nc(C)cc2NC(=O)c2cc(F)ccc2F)cc1
",4.01964,0.761414419842,1.9755572586398455
"O=C(c1cnc2ccccc2c1Nc1ccc(Br)cc1F)N1CCSCC1
",5.069,0.585830068969,2.367904660062873
"CCCCOc1cccc(C(=O)Nc2nonc2-c2ccccc2)c1
",4.1678,0.629358310892,2.0063536597804337
"Cc1ccc2[nH+]c(N)n(CCC3CC3)c2c1
",2.14612,0.8420579459540001,3.538514629194485
"O=C(Oc1ccccc1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
",3.6146,0.216474233624,2.067793626962125
"Cc1ccc([C@@H](C)N(C)C(=O)NCc2cccc(Cn3ccnc3)c2)cc1
",4.14242,0.6887995642720001,2.658274587202934
"CCc1nn(C)cc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1
",3.7552,0.827383362938,2.7814392642958254
"COc1ccc(N2CCN(C(=O)c3cnn(C(C)C)c3C)CC2)cc1F
",2.88252,0.834647909403,2.2679967971559702
"CC(C)c1ccc(C(=O)NC2=NCCS2)cc1
",2.6426,0.870833544297,2.1552406203020933
"CC(C)N(Cc1cccnc1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
",1.9938,0.770779454996,3.0326406657884832
"O=S(=O)(CC1CC1)N1CCC[C@H]1[C@@H]1CCC[C@H]1O
",1.3516,0.850152961529,3.5593043370614015
"C=CC[NH+]1CCC(NC(=O)c2cnc(Cc3ccccc3)s2)CC1
",1.6969999999999998,0.791392772396,3.5192826940999087
"CC(C)c1nc2cc(N[C@H](C(N)=O)c3ccccc3)ccc2o1
",3.5897,0.7356240882940001,2.6806482876801745
"O=C(NCC1CC1)c1cc2sc(Br)cc2n1Cc1ccccc1
",4.6534,0.647145454212,2.2509726401067014
"COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21
",1.9722,0.828078349937,4.3897077969545295
"CC(C)Cn1nccc1NC(=O)C[C@@H]1C=CCC1
",2.8339,0.807573948057,3.075269628132993
"Cc1ccc(S(=O)(=O)/N=C2\S[C@H](C)CN2C)cc1
",2.10682,0.837666917018,3.0839379631593107
"CCOc1cccc(NC(=O)NC[C@@H](C)C#N)c1
",2.36648,0.8390346421960001,2.4379514199881966
"Cc1nnc(SCCC(C)(C)O)n1C
",1.3766200000000002,0.779097237306,2.5958207104322617
"COc1ccc([C@@H](O)C[NH2+][C@@H]2CCCCC2(C)C)cc1
",2.2608,0.8694918030600001,3.8391391810472335
"COc1ccc(-c2cc([C@H]3C[NH+]4CC[C@@H]3C[C@@H]4CO)n(C)n2)cc1OC
",0.8573,0.8452676506219999,5.257399923000216
"C/[NH+]=C(/NCCc1ccc(S(C)(=O)=O)cc1)N1C[C@H]2CC=CC[C@H]2C1
",0.1866,0.467419945795,3.9171162020831742
"CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(C=O)cc2)cc1
",3.2334,0.816582424821,1.8054190267225088
"CCn1ccnc1S[C@H](C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)C(C)C
",3.7057,0.445478911876,2.9814264790417035
"CCOC(=O)C1CC[NH+](C[C@@H]2CO2)CC1
",-0.7568,0.516533946394,4.501615310602396
"O=[N+]([O-])c1cccc(S(=O)(=O)NCC2CC[NH+](Cc3ccccc3)CC2)c1
",1.3682,0.557450536535,3.1932214663335263
"Cc1cccc2sc(NC(=O)CS(=O)(=O)c3ccccc3)nc12
",3.01712,0.77927038942,2.053789240429456
"CCc1c(C)sc(NC(=O)CN2CCN(c3ncccn3)CC2)c1C(=O)OC
",1.95622,0.7419202373379999,2.3623837861427006
"C[C@@H]([NH2+]CC1CCC(C(N)=O)CC1)c1cnc2ccsc2c1
",2.2124,0.889374725431,3.809742911622599
"COC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1c(F)cc(F)cc1F
",2.5671,0.840454739689,3.03516894064475
"NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1
",3.1253,0.521572221456,3.0965608495834416
"CCn1c(CNC(=O)c2csc(-c3cnn(C)c3)n2)nc2ccccc21
",2.8432,0.584906535924,2.383809797155969
"CC[NH+](CC)[C@@H](CNC1=[NH+][C@H](C)CS1)c1ccccc1
",-0.1861,0.7012649151420001,5.187783281683441
"Cc1cc(C)n(CC2CCN(C(=O)NCc3ccccc3)CC2)n1
",3.12174,0.926033826039,2.0848140748930284
"Cc1nc(CNC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)sc1C
",3.16574,0.893103860644,2.7872532713590807
"Cc1ccccc1N1CCN(C(=O)c2csc(C(C)C)c2)CC1
",4.14232,0.8126968425300001,2.1198140925004605
"O=C(N1CCC(COc2ccccn2)CC1)C1(c2cccc(F)c2)CC1
",3.5699,0.8042750140880001,2.370236874079046
"C[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(N)cc2)C1
",2.1258,0.827914238959,2.725047624834524
"Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)[O-])sc1Br
",1.7134200000000002,0.8988835679530001,3.367450739137132
"CNC(=O)CN(C)C(=O)c1occc1Br
",0.8601,0.903375068263,2.5894446572654566
"Cc1ccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)NC(C)C)cc3)n2)cc1
",3.88962,0.583120104197,2.246640573628923
"CC(C)c1cccc(Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1
",3.3606,0.859771764293,2.1392210251438653
"CCCc1cc(NN)nc(-c2cnn(C)c2C)n1
",1.42362,0.636082940365,2.6608551182996063
"CCc1cc2c3c([nH]c2cc1S(=O)(=O)NCC[NH+]1CCc2ccccc2C1)CC(C)(C)CC3=O
",2.8049,0.5041613383720001,4.103803874880837
"C[C@H]1CN(Cc2csc(NC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)n2)C[C@@H](C)O1
",3.8473,0.674012864657,3.576918907608583
"COC[C@H](O)CC[NH2+][C@@H]1CCc2c(F)ccc(Br)c21
",1.5363,0.8373111461499999,4.405153844834469
"CC[C@H]1CNc2c(C)cc[nH+]c2N1C
",1.4494200000000002,0.736813350826,4.7182357276174125
"CCc1ncc(C[NH2+]C[C@@H](C)Cn2cc[nH+]c2C)s1
",1.02922,0.8201043153450001,5.240064834956696
"COc1ccnc(NC(=O)c2ccc(SC)cc2)c1
",3.0644,0.8602889312880001,1.8697566358322104
"CCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1C
",2.64552,0.668482792689,2.4019807982618246
"CCOC(=O)c1ccc(CSc2nc([O-])cc(C(F)(F)F)n2)o1
",2.631,0.465036488694,2.984366146600207
"CCOC(=O)[C@@H]1C[C@H]2CC[C@]1(C)C[C@]21NC(=O)c2cc(Cl)ccc2N1
",3.5810000000000004,0.769522429472,5.322133852601669
"CSC[C@@H](CCO)NC(=O)NCc1ccc(C)c(F)c1
",2.04732,0.725379580658,2.7992652998772307
"S=C1N(CN2CCOCC2)N[C@H](c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1
",3.7213,0.601142331331,3.2890412956080066
"CCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)CC1=O
",2.1408,0.8654768980840001,2.4393683192187776
"CN(CC(C)(C)O)C(=O)CCc1ncc(-c2ccccc2Cl)o1
",3.1569,0.867316933455,2.487480432314495
"COC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(C)cc(C)cc1C
",2.41276,0.82132248924,2.7917705924504297
"c1cnc(C[C@@H]2CCC[NH2+]C2)nc1
",-0.0075,0.711994897649,4.343226844596821
"CCn1c(Cc2ccccc2)nnc1Sc1snc(Cl)c1C#N
",4.02158,0.6615283444210001,2.794843269477329
"CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c3ccccc23)C1
",2.3852,0.8697865279379999,2.5057382505832297
"O=C1CCCN1CCCNC(=O)N1CCN(c2cc[nH+]cc2)CC1
",0.3448,0.8087831024969999,3.1190892875065015
"CNC(=O)c1c(C)cccc1NC(=O)c1cccc(-c2nnc(C)o2)c1
",2.9653400000000003,0.746592972631,2.1832387623825227
"C[C@@H](NC(=O)COc1ccc(F)cc1)c1ccc(S(N)(=O)=O)cc1
",1.7293,0.83334385531,2.235951259524761
"Cc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2ccccc21
",3.27622,0.60348228199,2.7522667279867097
"CCN1C[C@H](CNC(=O)c2cc(COc3cc(C)ccc3C)on2)CC1=O
",2.46864,0.80761512725,2.9215658748626434
"COc1ccc2c(c1)[C@@H](O)[C@H](n1nc(C)c(C)c1C)CC2
",3.03786,0.91243934623,3.2328475858530283
"C=CCOc1ccc(OC(=O)c2ncccc2C(F)(F)F)cc1
",3.8844,0.460343120695,2.2679616479738343
"O=C(NC(=S)NNC(=O)c1cccs1)c1cc2ccccc2o1
",2.4436,0.490618926484,2.2393733394074005
"CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)NC(=S)N1
",3.1665,0.7249836223,2.702354200701233
"CCCn1cc2c3c(cccc31)CN(C(=O)c1cccc(C#N)c1)CC2
",4.12148,0.690790431904,2.405740258694429
"C[C@]1(Cc2ccncc2)CCC[NH2+]1
",0.74,0.721165312429,4.2299108371225165
"CC(C)(C)N1C[C@@H](C(=O)NC2CCCC2)CC1=O
",1.6922,0.819316981311,2.7281907104120577
"C[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)c1ccccc1
",2.8675,0.921237583678,2.543727983623967
"O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1
",4.8756,0.518243737573,2.9131391911092317
"CC(=O)N(C)c1cccc(N[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1
",2.81238,0.8558591090690001,3.0111322335174053
"CCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2
",3.99424,0.6552854830129999,3.2686628314332538
"CCCOc1ccc(CNC(=O)Nc2cccc(NC(C)=O)c2C)cc1
",4.06392,0.6747480386110001,1.8661163177039144
"CC(C)(CNC(=O)NCc1c(F)cccc1OC(F)F)c1ccncc1
",3.5991,0.766288307429,2.5462467971559684
"Cc1cc([C@@H](C)NC(=O)C2CCN(C(=O)c3ccco3)CC2)c(C)s1
",3.68754,0.879610346268,2.7192272741289685
"CSCC(=O)NNC(=O)N[C@@H](c1ncc(C)s1)C1CC1
",1.59602,0.7272831751309999,3.3636446005765306
"Cc1cc(N2CCC([NH2+]CC[NH+](C)C)CC2)nc(N2CCCC2)n1
",-0.93808,0.739972146304,3.9707445096756366
"CCn1cc(CN2CCSC[C@H]2c2ccc(C)cc2)cn1
",3.50152,0.842769948468,2.896764850241817
"COc1cccc(/C=C2/N=C(c3cccc(F)c3)NC2=O)c1OC
",2.7604,0.8741778062000001,2.5274662881529157
"CN(CC[NH+](C)C)C(=O)Nc1cccc(C(=O)N2CCSCC2)c1
",0.4838,0.828077658739,3.0924500255744043
"CCOC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
",2.5455,0.300948004017,3.2714989650568125
"O=C([O-])CCCN1C(=O)C(=O)/C(=C(/[O-])c2ccccc2)[C@@H]1/C=C/c1ccccc1
",0.7814,0.402290699091,3.5246987616713543
"OCCN1CC[NH+](Cc2sccc2Br)CC1
",0.2034,0.8526919532170001,4.099235766318231
"O=C1C[C@@H](c2cccc(Cl)c2)c2ncn(-c3ccc(F)cc3)c2N1
",4.1389,0.731994932527,2.838794737785632
"Cc1cc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)c(C)n1Cc1ccco1
",4.65744,0.455775001087,2.5882080734912063
"COc1ccc(C(=O)/C=C/c2cccc(O)c2)c(O)c1
",3.0025,0.6548342479720001,2.022608103083746
"O=C(CSc1nnc(-c2cccnc2)o1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
",3.8941,0.249120948612,2.383216738308482
"CN(C(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1)C1CCCCC1
",3.378,0.758943100283,2.527629954048344
"C#CCCOc1ccc(F)cc1C(C)=O
",2.4304,0.429328189513,2.2032779593292453
"COc1ccc2cc(CNC(=O)N3CCC[C@H]3c3cc(C)no3)ccc2c1
",4.19152,0.7230250600939999,2.738945009088741
"O=C(NCCc1cccs1)c1cnc2n(c1=O)CCS2
",1.383,0.876175993066,2.5434407290784407
"CC[NH+](CC)CCN(C)c1ccccc1
",1.0475,0.74241330523,3.3993177341885317
"CCCNC(=O)[C@@H]1CCCN(c2nc(C3CC3)no2)C1
",1.6896,0.8942462646930001,2.8866763561893394
"Cc1cc2nc(C[NH+]3CC[C@@]4(CN(C)C(=O)O4)C3)cc([O-])n2n1
",-1.27928,0.7870687718230001,5.612130024984323
"CC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
",3.1559,0.812059338117,2.4570016515991733
"C[C@@H](CC(=O)N(C)c1ccc(Cl)cn1)c1cccc(F)c1
",4.0307,0.8233987446009999,2.7274058425451635
"NC(=O)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
",3.5202,0.497434989867,3.4487895556968335
"CCCCn1ccc([C@H](O)C(C)C)c1
",2.9776,0.7597985177159999,3.1246047092430747
"CC(C)[NH+](Cc1cn(C)nc1-c1cccnc1)C1CCC1
",1.8279,0.915593772771,3.9213808504128065
"COc1ccc(-c2noc(-c3nnn(-c4ccc(OC)c(Cl)c4)c3N)n2)cc1
",3.2371,0.535892909654,2.3472481215857397
"Clc1csc(CNc2ccc3cn[nH]c3c2)c1
",3.8899,0.7280898266689999,2.5554564279944016
"COc1ccc(F)cc1NC(=O)C(=O)NCc1ccc(F)c(Cl)c1
",2.8817,0.823050852429,1.9176978389550532
"CSc1cccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
",4.5161,0.7906791305349999,2.0220190121746544
"Cc1nc(N)sc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cscn2)C1
",2.17392,0.742626266227,4.055879637306097
"COc1nnc(Cl)cc1[O-]
",0.2122,0.602604189305,3.4785719307780765
"CC[C@H](NC(=O)N[C@@H](C)c1cn(C)nc1C)c1ccc(Br)cc1
",4.00252,0.795909887619,3.0093274443439157
"COc1ccc(N[C@H](C)C(=O)NC(N)=O)cc1Cl
",1.3439,0.778803611509,2.4038406122958893
"O=C(NCCCCl)[C@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1
",-1.3261,0.490252946266,3.943328738298601
"Cc1cc(F)ccc1NC(=O)C(=O)N[C@@H](C[S@@](C)=O)c1ccccc1
",2.30862,0.8029769028129999,3.0131308330125632
"C[C@H](CS(C)(=O)=O)N1CCC[NH+]2CCCC[C@@H]2C1
",-0.4374,0.788305357256,5.038217567830631
"Cc1ccc(-c2ncco2)cc1NC(=O)NC[C@@](C)(O)c1cccs1
",3.74072,0.630301514993,3.1277376223722744
"CC(=O)NCCc1nc2c(C)cccc2c(=O)n1C
",0.92052,0.904473696684,2.1286714287316184
"O=C(NCC(F)(F)F)C1CCN(C(=O)CN2C(=O)CCC2=O)CC1
",0.0525,0.747175454224,2.3226093720373555
"O=C(CCNC(=O)c1ccc2[nH]nnc2c1)Nc1ncc(Cc2cccc(F)c2)s1
",2.9029,0.418757388724,2.6015180645684293
"CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cn1
",1.8938,0.8964926046520001,2.776056901795032
"COc1c(Br)cc(CNc2ccccc2)cc1Br
",4.8323,0.795079228799,1.847894159023589
"COCC[NH2+]CC(=O)NC[C@H]1Cc2ccccc21
",-0.3477,0.672609496457,3.735884769100623
"COc1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)cc1
",4.2548,0.804692409659,2.2087708159211648
"Cc1ccc(/C=[N+](\[O-])[C@H]2N(C)C(=S)SC2(C)C)cc1
",2.99242,0.27282749226,3.5598470370683084
"CC[NH+](CC)[C@H](C)CNC(=O)Nc1ccc(N(C)C)c(C)c1
",1.4957200000000002,0.7217234808030001,3.6826165193707823
"COCc1cc(N2C[C@H](CO)[C@H](CN3CCC[NH+](C)CC3)C2)ncn1
",-1.1119,0.713996143547,4.615184301092283
"CC[C@@H](CC[NH3+])CCc1nc2c(C)cccc2s1
",3.19552,0.8413405396870001,3.4923565059610477
"Cc1ccc(-c2nc(CNC(=O)N(C)CCc3ccccc3)co2)cc1
",4.03412,0.7043453018029999,2.1284571817713527
"COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2OC)c1
",3.7253,0.720580085895,3.2264404027770066
"COc1cccc(CCCNC(=O)c2ccc[nH]2)c1
",2.3859,0.781992649433,1.962889782685357
"O=C(N[C@@H](CO)c1ccccc1F)c1cnn(-c2ccccc2)c1
",2.4748,0.756584125819,2.5494944033374707
"COc1cccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccc(OC)cc2OC)c1
",4.269,0.553470243177,2.637228413819173
"C[NH+](C)CCSc1nc(-c2ccccc2)c[nH]1
",1.3133,0.791110634833,3.6383592035046073
"CS[C@@H]1CCC[C@@H]1N(C)C(=O)NCc1ccncc1
",2.5071,0.919658087927,3.3672117064696914
"N#Cc1ccc(C[NH+]2CC[C@@H](OCCCc3ccccc3)C2)cc1
",2.36488,0.795745361143,3.8359941945986087
"O=C(Nc1cccc(C[NH+]2CCSCC2)c1)[C@@H]1C[C@@H]1[N+](=O)[O-]
",0.422,0.621454794621,4.5019220175678285
"COc1cc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)ccc1C
",2.34966,0.693876847074,2.350738512445309
"C[S@](=O)Cc1cccc(C(=O)NCc2nccn2Cc2ccccc2)c1
",2.7399,0.694724415225,2.669037791152249
"CCOCCN(C)C(=O)C(C)(C)c1ccc(CC)cc1
",3.0215,0.709245910616,2.2207645133401552
"CCOC(=O)c1ccc(NC(=O)Oc2ccc(OC)cc2)cc1
",3.4828,0.83620002998,1.6409650984176205
"O=C(CCn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
",3.6298,0.63542422899,2.125156260854901
"Cc1cc(C)n2nc(SCc3ccc(Br)cc3F)nc2n1
",3.93504,0.635944955192,2.428803724734646
"COc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)cc1
",3.47634,0.77876820818,1.9956429510021216
"N#Cc1c(Cl)nsc1Oc1cc(Cl)c(C=O)cc1Cl
",4.57978,0.737213206869,3.102362257133985
"CC1CC[NH+](CC(=O)N[C@H](Cc2cccc(F)c2)C(=O)[O-])CC1
",-1.0823,0.736024502878,4.187235872739345
"CCCOC[C@H]([NH2+]CC)c1cscc1Br
",2.5616,0.7666000423720001,4.531964761151848
"CCc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21
",3.99752,0.37687504823,3.0989980339408243
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCC(C)(C)c1ccncc1
",3.01,0.870595862865,2.98461449113462
"CC(C)N1C[C@H](C(=O)NCCc2csc3ccccc23)CC1=O
",2.8169,0.910260571308,2.7450797669701164
"Cc1ccc(C(=O)CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
",3.0310200000000003,0.6973808553740001,2.057016020422324
"O=C(OCc1cc(-c2ccc(F)cc2)on1)c1ccc[nH]c1=O
",2.526,0.746782676622,2.267629982764044
"CC[C@](C)([C@H]([NH2+]C)C1CC1)[NH+]1CCCCC1
",0.1957,0.684835633165,5.743946786079054
"COc1ccccc1/C=C/C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.7062,0.731093838732,1.9196848740790438
"CCOCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
",4.8366,0.308005968394,3.396622233509928
"O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2ccccc2)cc1
",4.494,0.423276759022,2.2477936798356044
"O=C(NCc1ccc(Cl)cc1Cl)NC1CCN(C(=O)c2ccco2)CC1
",3.6904,0.805226106567,2.1519274104615818
"C[C@@H](C(=O)Nc1ccc(-c2cn3ccnnc3n2)cc1)N1CCCC1=O
",1.7407,0.7795039414849999,3.0275590219214807
"Cc1cc(C)n(-c2cccc(CC[NH3+])c2)n1
",1.27354,0.834437783369,2.7090807830406387
"O=C1C[C@H](SC2=NCCS2)C(=O)N1c1ccc(Br)cc1
",2.917,0.744080992852,3.1706828339221325
"CC(=O)Oc1cc2c(C(=O)NCc3cccnc3)c(C)oc2c2ccccc12
",4.14472,0.412247669606,2.3316798523549704
"CCO[C@@H](C)c1noc(CNC(=O)N[C@@H](C)c2ccc3ccccc3c2)n1
",3.8807,0.639080302,3.1172157311102024
"CS(=O)(=O)c1cc([N+](=O)[O-])c(NC[C@H](O)c2ccc(Cl)cc2)s1
",2.8587,0.587776987524,3.099556491535872
"CCOc1cc(C#N)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
",4.64668,0.734592089924,2.097740722752782
"Cn1ccc(NC(=O)c2cc(Cl)c[nH]2)n1
",1.6539,0.821783890802,2.496443008913808
"Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
",3.9169,0.656268839969,2.3575442967994142
"COc1ccc([C@@H](NC(=O)[C@H]2SCCc3ccccc32)C2CCOCC2)cc1
",4.3097,0.782939735979,3.3558542350624965
"Cc1csc([C@H](C#N)C(=O)CCc2ccco2)n1
",2.8536,0.822552770007,3.0809438362777897
"O=C(NCc1ccnc(-n2ccnc2)c1)c1ccccc1-c1cncnc1
",2.6543,0.591918738153,2.3922865387610983
"C[C@H](NC(=O)c1ccoc1)C(=O)NCc1ccc(N2CCCCC2)[nH+]c1
",1.5187,0.828101194799,3.611851944998405
"C[C@H](O)c1cc(F)ccc1O[C@@H]1CCC[C@@H]1O
",2.1712,0.853680178306,3.192223296510697
"Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccco2)CC1
",4.1878199999999985,0.42317298716,2.828787071907767
"C[C@@H]1CCc2nc(CN3CCC(C(=O)Nc4ccc(F)cc4)CC3)sc2C1
",4.2577,0.8180995092929999,2.7105905712189173
"CCCN(Cc1nc(N)c2c(C)c(C)sc2n1)Cc1ccccc1O
",4.00814,0.673106258732,2.51021365375906
"O=S(=O)(NCCCO)c1cccc2ccccc12
",1.5005,0.8128908338609999,1.8209050187520963
"CCc1noc(CC)c1CNC(=O)Cc1cn2cccc(C)c2n1
",2.61442,0.753342380869,2.7934692293293857
"Cc1cc(CNC(=O)CS(=O)(=O)Cc2ncoc2C(C)C)ccc1F
",2.4767200000000003,0.810244019417,2.793417299525059
"CC(C)c1[nH+]ccn1CC1CCN(C(=O)c2ccccc2F)CC1
",3.1171,0.83780933007,3.0908174193746323
"CNC(=O)c1cccnc1N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1
",1.7668,0.90698090419,3.109491500024669
"O=C(Nc1ccc(O[C@H]2CCOC2)cc1)[C@H]1COc2ccc(F)cc2C1
",3.1832,0.8998569832600001,2.981368635674692
"CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
",3.4349,0.56509901792,2.1438740327381893
"COC(=O)[C@H](Br)Cc1cccc(C(F)(F)F)c1
",3.1844,0.6237068872079999,2.618994268144529
"C[C@H](Cc1ccccn1)NC(=O)CSCc1ccccc1Cl
",3.7156,0.8151667039730001,2.513250603930292
"C/C=C/C=C/C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1
",2.792,0.679251721361,3.029179285875648
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3c(F)cccc3s2)C1
",3.0155,0.617854536103,3.700034207750648
"N#C[C@H](C(=O)CCc1cc(Cl)cs1)c1ccc(F)cn1
",3.74468,0.8206286174709999,3.4035067783987074
"Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1
",4.6700599999999985,0.6978610465170001,2.2036927145914085
"Cc1ccc(C(=O)NCCc2c[nH]c3cccc(C4(O)CCCC4)c23)cn1
",3.60542,0.631592331396,2.588908802074709
"CC(=O)c1cc(C(=O)Nc2cccc(-c3cnco3)c2)n(C)c1
",3.135,0.7410233971179999,2.373818589541882
"CC(=O)c1cccc(NC(=O)NCC(C)(C)O)c1
",1.7816,0.717796938159,1.96065004137653
"COc1ccc2sc(C(=O)NCCOC(C)C)c(Cl)c2c1
",3.7181,0.79931843757,2.212738580644372
"CC[NH2+][C@@H](c1cncc(Br)c1)c1cccc2ccccc12
",3.67,0.749488755266,3.3921166787411874
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)C(=O)C[C@H](O)c1ccccc1
",2.062,0.8246159484550001,4.292086227582
"COc1ccc(C)cc1NC(=O)CCC(=O)c1ccc(Br)cc1
",4.3677199999999985,0.730051295592,1.742616936435372
"CCc1cccc(C)c1NC(=S)NCc1ccccc1
",4.04402,0.7984173996289999,1.7694761192780764
"CCn1nc(C)c(NC(=O)NC[C@@H](Cc2ccccc2)c2ccccc2)c1C
",4.66784,0.601647601315,2.594569846351252
"Cc1ccccc1CN(C)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",3.6005199999999995,0.8189740365929999,2.536885528815459
"C[NH+]1CCN(c2nc(-c3ccc4ccccc4c3)cc(=O)[nH]2)CC1
",0.9248,0.749095879362,3.36839126552848
"CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@H]2C=CC=C[C@H]21
",4.4154,0.481780222094,3.5997563773613948
"O=C(Nc1ccc2c(c1)COC2)N1CCn2c(nnc2C(F)(F)F)C1
",2.3748,0.8549774571950001,2.7267056240422978
"Cc1cccc2c(N3CCC[C@H](c4nncn4C4CC4)C3)cc[nH+]c12
",3.27272,0.726109347079,3.897041978328877
"C[C@@]1(C(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CCCO1
",3.5045,0.843186708374,3.3431166329524435
"N#Cc1ccc(CNS(=O)(=O)c2cnn(Cc3ccccc3)c2)cc1
",2.28158,0.738494194744,2.0791896977151048
"Cc1ccc(C(O)(C(=O)Nc2ccccn2)c2ccc(C)cc2)cc1
",3.57304,0.7488392100110001,2.0823251256674333
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)CCNC(N)=O
",-0.15,0.717414006185,3.1687254597173897
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
",3.0495,0.815548371231,3.2136030738152392
"Cc1nc(-c2ccccc2)sc1[C@H](C)NCc1ccc(C(N)=O)o1
",3.66122,0.6975748316979999,2.813235422420689
"O=C(CCNC(=O)c1ccccc1)Nc1cc2c(cc1Br)OCCO2
",2.9789,0.794306487152,1.9915993130997196
"C/C(=N\CCO)C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1
",0.8275,0.689395710003,3.0671918757732035
"C[C@H]1CN([C@@H](C(=O)[O-])C(C)(C)C)S(=O)(=O)C1
",-0.5675,0.6824666949060001,4.483914058806326
"COC(=O)C1(N(C)C(=O)c2[nH]c(C)cc2C)CCCCC1
",2.57944,0.868867445452,2.942538357274275
"COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C#N
",2.97288,0.911405732734,2.226789207262444
"CSC(C)(C)CNC(=O)C=C(C)C
",2.2104,0.708531031926,3.1016607290298053
"O=S1(=O)c2ccccc2[C@H](O)[C@@H](Cc2ccc(O)cc2)N1Cc1ccncc1
",2.6364,0.705153441363,3.2950640896591192
"O=C1CC[C@H](CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2)N1
",-1.7621,0.5520358920530001,4.763787184325168
"C[C@H](CNC(=O)c1cnn(C(C)(C)C)c1)N1CCc2ccccc21
",2.8191,0.933532497758,2.974332200971375
"CC1CCN(c2ncc(C[NH+]3CCC(N4C[C@@H](C)O[C@H](C)C4)CC3)cn2)CC1
",1.3694,0.8532486445090001,4.338298512736042
"CN(C)S(=O)(=O)c1ccc(C[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)o1
",0.3432,0.571871484697,3.5199093464534066
"CC(=O)C[C@H]1CCCCCN1C(=O)c1cc(C)ccc1O
",3.06452,0.919078251871,2.585611678088929
"CCn1ccc(C(=O)Nc2cccc3nc(C)ccc23)n1
",3.01192,0.7934104195370001,2.068386697355248
"CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc2ccc(OC)cc2n1C
",-0.2421,0.840411388249,3.691155240594865
"N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@@H]1c1cccs1)S(=O)(=O)CC2
",3.21498,0.8418478392829999,3.362337196842451
"O=C(C1CCC1)N1CCC(c2nnc(-c3ccsc3)o2)CC1
",3.3042,0.856003305833,2.4268243187252185
"CC(C)[C@@H](C(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1
",3.4402,0.875825561282,2.600339213189674
"O=C(Cc1cccc(F)c1F)N[C@@H]1CCN(c2ccccc2F)C1=O
",2.5681,0.921238314684,2.6638505708322637
"CCC1(CC)C[C@H]1C(=O)N1CCc2c(C(=O)N(C)Cc3ccsc3)c(OC)cc(=O)n2CC1
",3.4016,0.608190760591,3.489346791902763
"CCCCC[C@@H](Br)CC
",3.7402,0.44721288971,2.704665693529529
"CC(C)Cc1ccc([C@H](C)[NH2+]C[C@H](O)C2CCOCC2)cc1
",2.297,0.813151569625,3.8431279729028147
"CC1(C)CN(C(=O)[C@@H]2CSC(=O)N2)CC[S@@]1=O
",0.1809,0.760611659734,4.3920639044289835
"Cc1ccc(-c2ccnc(N[C@H]3CCCNC3=O)n2)c(C)n1
",1.84594,0.909447993751,2.9970484061280924
"CO[C@H](C)C(=O)Cc1nc(-c2ccccc2)cs1
",2.9566,0.822504004479,2.6547945150108205
"CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(Cn2cccn2)cc1
",3.4484,0.479264875048,2.180727545955614
"COC(=O)[C@@H]1C/C(=N/NS(=O)(=O)c2ccc(C)cc2)CS1
",1.30782,0.672712514781,3.2647583624390606
"COC(C)(C)C[C@@H](C)NC(=O)N1CCC(C(=O)NC(C)C)CC1
",2.1362,0.787865671577,2.845145239857884
"CC[NH+](C[C@H]1COc2ccccc2O1)C[C@H](O)c1ccccc1F
",1.6039,0.8519348561200001,4.0734917886381
"O=C(c1ccc(-c2cnco2)cc1)N1CCN(c2ccc(F)cc2)CC1
",3.4431,0.710023294649,2.0470262505972645
"c1ccc(-c2cc3c(SCCn4cccn4)ncnc3s2)cc1
",4.3471,0.383983682801,2.4606695388601203
"Cc1ncn(C[C@@H](C)[NH2+][C@@H](CO)c2ccc(Cl)cc2)c1C
",1.8388400000000005,0.861080761314,4.0341077980546185
"CC[NH+]1CCC[C@@H](n2c([C@@H](C)Cl)nc3cnccc32)C1
",1.9708,0.883146010158,4.758154325894122
"O=C(Cc1cccc(F)c1F)Nc1ccncc1
",2.541,0.904861506316,1.887195516489653
"CNS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1
",2.2703,0.934292905062,1.5650431380092762
"O=[S@@](c1ccccc1F)[C@H]1CCOC2(CCCCC2)C1
",3.8152,0.803667255027,4.046943786638817
"CN(Cc1ccc(F)cc1F)CN1C(=O)[C@H]2CCC[C@@H]21
",2.365,0.7911607186730001,3.2198798403878923
"C[NH+](CCCc1nc2ccccc2[nH]1)C1CCOCC1
",1.1892,0.870445708317,3.8372467672234425
"COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1
",2.58568,0.752010301823,2.2375084697410763
"O=C(C[NH+]1CCC[C@@H](Cc2nc3ccc(F)cc3[nH]2)C1)NCc1ccccn1
",1.2508,0.607806269617,4.068257424555929
"CCN(CC)S(=O)(=O)c1ccc(N2CCSCC2)c([N+](=O)[O-])c1
",2.1785,0.573505350187,2.396698014732076
"COc1ccc(CCN2C[C@H](C#N)CC2=O)cc1OC
",1.61838,0.825264130124,2.727270514662443
"CCC[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[NH2+]1
",-0.6235,0.712208039245,5.754669756156843
"Cc1cccc([C@H](N[C@@H](C)CC(F)(F)F)c2ccccn2)c1
",4.40992,0.8469318965189999,3.1373865825110805
"Cc1nnc2n1CCC[C@H]2NC(=O)Nc1ccccc1OCC(C)C
",3.2779199999999995,0.8581555111820001,2.8673070698262286
"CC[C@@H](C)[NH+](C)Cc1ccc(F)c2cccnc12
",2.1871,0.878948246127,4.060683624834525
"CCc1nc2ccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)cc2nc1CC
",5.1975,0.441525062319,2.9238820637351424
"CCC(=O)N(Cc1ccco1)C[C@@H]1CCCO1
",2.1972,0.790384941181,2.68154673282271
"C[C@H](CO)[C@@H](C)NC(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1
",2.023,0.736075213435,3.149019895551913
"CCC[NH2+][C@H](C[C@H]1CCCO1)c1cc(C)cc(F)c1
",2.71772,0.837453128513,4.136378373136358
"Cc1nc2ccccc2nc1SCC(=O)Nc1c(C)n[nH]c1C
",3.00896,0.712142469896,2.3605880569975017
"C[C@@](CO)(NC(=O)Nc1cc(C(F)(F)F)ccc1F)C1CC1
",3.127,0.736686641076,3.0438083909708364
"O=C(c1ccccc1)N1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1
",3.2164,0.755910523209,1.8491883790337853
"O=C(Nc1nc[nH]n1)c1ccc2[nH]cnc2c1
",0.9333,0.616139600893,2.966554274148248
"CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1CCCC2=O
",3.0432,0.854297306094,2.816902108069037
"O=C(NCc1nc(-c2cccs2)no1)c1c[nH]c2nccc(Cl)c12
",3.2578,0.573085810699,2.6443600567372703
"Cc1nc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])sc1C
",3.67404,0.485321002575,2.574909778021839
"O=C(CCC1CCCC1)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",1.7718,0.7860187267919999,3.2510707310761533
"CC1(C)C[C@H]2[C@@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)O[C@H]3O
",0.7262,0.579851203127,4.9022506181287335
"CSc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cn1
",3.1058,0.848703053363,2.397596564622207
"COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl
",3.6056,0.252284477739,2.3552087433901967
"C[NH+](Cc1nnc(-c2ccc(F)cc2)o1)C[C@H]1CCCO1
",1.0694,0.907485817251,3.8924977663113487
"C[NH+](C)CCOc1ccccc1C(=O)N[C@H]1CCc2cc(F)ccc21
",1.7663,0.845632416662,3.3063686082877672
"O=C(Cc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
",3.4206,0.426074988813,2.1583072292135324
"NC(=O)Nc1ccc(CNC(=O)c2ccccc2-n2cccn2)cc1
",2.2929,0.6675692753679999,1.9983339284843356
"CCc1ccc(C(=O)[C@H]2CCO[C@@H]2C)s1
",2.9182,0.731495962298,3.503117493470701
"CC(C)OC(=O)N1CCC(NC(=O)Cc2ccc(F)c(F)c2)CC1
",2.6329,0.913598401071,2.1223230137802283
"CN1CCO[C@H](C(=O)NCC(=O)Nc2ccc(-n3cccn3)cc2)C1
",0.2576,0.832390783996,2.7872600763267705
"CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccncc1)CCCC3
",3.4353,0.341567183481,2.4170673737224924
"CCn1nc(C)cc1C(=O)NCCOC
",0.58762,0.738777340598,2.1059462520121723
"CSc1ccc(CNC(=O)[C@H]2CCN(c3ccc(F)cc3)C2=O)cc1
",3.2169,0.649394785446,2.5827705584502816
"CC(=O)c1c(C)[nH]c(C(=O)N(C[C@H]2CCOC2)c2ccccc2)c1C
",3.51744,0.827820541936,2.9130041972058915
"Cc1cc(C(=O)CN2C[C@@H](C(N)=O)CC[C@@H]2C)c(C)n1CC(F)(F)F
",2.43574,0.821138303767,3.3344498965577136
"N#CCc1nc2cc(C(F)(F)F)c(C#N)cc2s1
",3.25286,0.783427059666,2.9224841858035315
"CC(C)(C)N1C[C@@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1=O
",3.5178,0.7566717698919999,3.37602269914217
"C[NH+](CCCN1C(=O)NC(C)(C)C1=O)Cc1c(F)cccc1Cl
",1.2143,0.77289335702,3.8255215039428196
"CC(C)c1ccccc1NC(=O)Cn1cnc2c(cnn2C)c1=O
",1.8921,0.798931053652,2.187002494001499
"COCC1CCN(C(=O)CCOC2CCOCC2)CC1
",1.4571,0.7484873953229999,2.3582555831898446
"Cc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCCO2)cc1
",2.1541200000000003,0.8872642735870001,3.842497165496821
"COc1ccc2[nH]cc(C(=O)[C@H](C)Br)c2c1
",3.1426,0.684375203288,2.65806343437958
"COc1cc(N)ccc1SCc1nc(C)c(C)o1
",3.1745400000000004,0.668828477141,2.4715505029149916
"CCn1cc(NCc2ccc(OC)cc2OC)c(C)n1
",2.84072,0.8741400956540001,2.141086674512316
"COc1cc(C#N)ccc1OS(=O)(=O)c1cccc2cc(C)cnc12
",3.1912,0.658716547363,2.3429481592535653
"CC[C@](C(=O)[O-])(C(=O)OC(C)(C)C)c1ccc(N)c(O)c1
",0.7138,0.372222907575,3.542903101607939
"CCN(Cc1cccc(C)c1)C(=O)c1n[nH]c([O-])n1
",0.8490200000000001,0.8954817192460001,2.859658522624663
"CCN(C(=O)C(=O)c1c[nH]c2ccccc12)c1ccc(C)c(C)c1
",4.02054,0.5620435609800001,2.2491923906719915
"CCc1nncn1CCN[C@@H](C)c1cnc2cc(C)nn2c1C
",1.85084,0.7566155400679999,3.3438151515855004
"COc1ccc(CNC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(C)cc4)nn3)C2)cc1
",3.99342,0.634930857534,2.5142052360602167
"COC(=O)[C@H](Sc1nc2ncccn2n1)c1ccccc1
",2.1307,0.544889430156,2.889589818715967
"O=C(CN1N[C@H](c2cccs2)OC1=O)NCCC1=c2ccccc2=[NH+]C1
",-1.2255,0.626673443818,4.350235191961966
"O=C(Nc1ccccc1)C1CC[NH+](Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1
",3.0852,0.436339903771,3.1825736900227786
"C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)[C@H]1CCCO1
",1.9985,0.523162080319,3.1303476526604115
"C[C@@H](C(=O)N(C)c1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
",2.2131,0.806053036301,3.1315362994279363
"Cc1ccc(NC(=O)C[NH+](C)Cc2cccs2)cc1Cl
",2.36332,0.873997533206,3.512473536640467
"CCNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC(C(F)(F)F)CC1
",2.8477,0.864835275907,2.7525081532498468
"Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2C#N)c1
",3.1771,0.834525376489,1.9286221705058555
"Cc1nc(N2CCCC2)c(C#N)c2c1COC(C)(C)C2
",2.7132,0.7840250618600001,2.7297781580288003
"CN(Cc1ccco1)C(=O)c1cc2sccc2n1CCc1ccccc1
",4.8107,0.470729208759,2.3328381939171035
"O=C(O[C@@H]1CCSC1)c1cccnc1Cl
",2.3973,0.590950039165,2.9943453131579805
"C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccccc1O
",2.8445,0.360460675383,2.409870698680127
"Cc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)c(Br)c2)cc1
",4.56762,0.7781090418359999,2.327273667551518
"Cn1cccc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)c1=O
",1.6938,0.8865365752299998,3.2524986751068248
"CCOC(=O)C1(C)CC[NH+](C[C@H](O)c2ccccc2Cl)CC1
",1.6215,0.8155017657870001,4.035923275520996
"C[C@H](C1CC1)N(C)C(=O)NCCc1ccc(S(C)(=O)=O)cc1
",2.0725,0.874743396496,2.6223015258896893
"O=C(N[C@H]1C=C[C@@H](C(=O)[O-])C1)C1CCOCC1
",-0.7762,0.6843229831000001,3.991558511452397
"CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1
",4.1261,0.791930490336,1.7273102859503968
"COc1cccc(OC)c1C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.8405,0.760421253248,2.265953409379362
"Cc1cc(Oc2ncccn2)ccc1NC(=O)Cc1ccc(F)c(F)c1
",4.03672,0.723172304929,2.1223003834345544
"CC(C)NC(=O)c1cc([C@@H]2CN(C(=O)c3ccncc3)CCO2)nc2ccccc12
",2.9817,0.715500685054,2.8540729891673884
"N#Cc1ccc(NCc2cccc(OCC(F)F)n2)c(F)c1
",3.34838,0.8723794152500001,2.5137650445316697
"CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12
",2.1402,0.912214110094,2.9680864065368664
"Cn1c(=O)c2c(nc(C[NH+]3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O
",-1.1718,0.523503132621,3.458814048429984
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)Cc1cccc(C#N)c1
",3.26538,0.77572327869,2.231131547968536
"CCN(C[C@H]1CCOC1)C(=O)c1ccc([O-])nn1
",0.0488,0.775022304457,3.5363927050560697
"COC(C)(C)CNC(=O)c1ccc(NC(=O)C(C)C)cc1
",2.4359,0.8457597629100001,2.0225010380145867
"CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)C2CCCC2)C1
",2.8383,0.7583421119570001,2.9945103464720955
"CCN[C@@H](Cc1ccccc1)C1([NH+](C)C)CCCCCC1
",2.4447,0.768876336628,3.633521306736143
"Cc1ccc2c(c1)[C@H](CC(=O)N(C)Cc1ccno1)C(=O)N2
",2.0674200000000003,0.941535007344,3.2314259318281997
"COC(=O)NCCC(=O)[n+]1ccccc1Nc1ccccc1
",2.104,0.8329570225059999,2.6860969835603825
"Cc1nc(-n2nc(C3CC3)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)[nH]c(=O)c1C
",3.60474,0.789342997066,4.121635577203446
"Cc1ccc([N+](=O)[O-])c(N[C@H](c2ccccc2)c2ccccn2)c1
",4.49972,0.530927602574,2.5306054401267684
"CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(COC(C)C)c2)cc1
",4.2083,0.676010483345,3.048034901892116
"CC(=O)c1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1
",2.8985,0.513757200172,2.0975605121947414
"CN(Cc1cc(-c2ccccc2)no1)C(=O)c1cc(=O)c2ccccc2[nH]1
",3.4553,0.592254902397,2.282683358287727
"CC(C)[NH2+][C@]1(CO)CCC[C@@H](O[C@@H]2CCC[C@H](C)C2)C1
",2.2272,0.815116872231,4.695482504691858
"COc1ccc(C[NH2+]CCCN2C[C@H](C)O[C@H](C)C2)cc1
",1.2579,0.7782779344149999,3.741391511582472
"COc1ccccc1N1CC[NH+](Cc2nnnn2CCc2ccccc2)CC1
",0.8295,0.669476368879,3.1373109737636824
"CCC(CC)C(=O)N1CC[NH2+]C[C@@H]1C
",0.2167,0.710403245261,4.360115235558865
"CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)C[C@H]1CC(c2ccc(C)cc2)=NO1
",4.94562,0.654926458383,2.8208021804747703
"CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1
",2.4893,0.4708255576250001,2.583260817767286
"CC(=O)c1cc2ncc(C(=O)NCc3ccncc3)cc2[nH]1
",2.0905,0.724170843707,2.323325554988955
"C[C@@H](CC[NH+](C)C)NC(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1=O
",1.0577,0.713030605049,3.7859589266580485
"CCCC(=O)N1CCC[C@@H]1C(=O)NC1CCC(CC)CC1
",2.8625,0.8409985040019999,2.5846966261624797
"CC(C)[C@@H]([NH2+]Cc1ccc(CN2CCCC2=O)cc1)c1ccccc1
",3.2697,0.813309808636,3.272883153249847
"CCOc1ccc(C(=O)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1
",4.35922,0.396329350714,2.135074395908568
"CCOC[C@@H]1CC[NH+](Cc2ccccc2C)C1
",1.43632,0.821947093296,4.278490673932773
"Cc1ccc(OCC(=O)N[C@](C)(C#N)C2CC2)cc1C
",2.49072,0.894482073373,2.626095789387721
"C[C@@H](c1cccnc1)N(C)C(=O)NC[C@H](C)N(C)c1ccccc1
",3.3089,0.8702269489480001,3.0639646446236717
"CCOc1ccc(NC(=O)c2cc(C(C)C)[nH]n2)cc1OC
",3.1927,0.846273082156,2.1308507216255954
"Oc1cccc(-c2noc(C[C@@H]3CCCCO3)n2)c1
",2.5538,0.916244542398,2.710690201257064
"Cc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)OCCO3)cc1F
",3.56782,0.570935465312,2.6765577431380105
"CSc1nc(C(=O)N2CCO[C@H]3CCC[C@@H]32)c2ccccn12
",2.4497,0.798036915845,3.3956669694909047
"COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3ccccc3OC)cs2)cc1
",3.2134,0.599736435449,1.9848254609236184
"Cc1nc([C@H](NC(=O)CC2(O)CCCC2)c2ccccc2F)no1
",2.41792,0.877172336603,3.2465202640496487
"C[C@@H](NC(=O)C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1)c1ccncc1
",2.7759,0.802702193026,2.7641751866035342
"N#C/C(=C\c1ccc(I)o1)C(=O)Nc1ccc(F)cc1
",3.5689800000000003,0.489431925826,2.3379690920947347
"CCO[C@H]1C[C@@H]1C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1
",3.7062,0.8314537228409999,3.445502237348048
"C[C@H]1C[C@H](NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1
",-0.5292,0.5067055894070001,4.209478916476899
"COc1ccc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(OC)c1
",2.2347,0.865976774041,2.381661666412125
"Brc1ccc(C[NH2+]Cc2c[nH]nc2-c2cccs2)s1
",3.2258,0.714016061492,3.8648022402278137
"O=C(NC(=S)Nc1ccc(Cl)c(C(=O)[O-])c1)c1ccccc1F
",1.9694,0.830740350794,2.3210144982485588
"CN1C(=O)[C@]2(c3ccccc31)[C@@H](C(=O)NC1CCCCC1)C[C@H]1CCC[NH+]12
",1.3744,0.837467585012,4.985488092015537
"Cc1ccc(N[C@](C)(C(=O)[O-])c2cc(F)cc(F)c2)cc1
",2.35042,0.941023547516,3.065227663011448
"O=C(N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1)C1CCC1
",3.2254,0.915612121113,3.1248284667615187
"C[C@H]1CC[C@H](C)[C@](O)(C(C)(C)C[NH3+])C1
",1.4417,0.703078271598,4.721963650607778
"COc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)c3ccccc3n2)cc1OC
",5.04298,0.4785416607399999,2.0173508946136334
"CC(C)COc1nc(NC[C@@H]2CN(C)CCO2)ccc1N
",1.4411,0.835363178101,3.087891671794813
"CSC[C@H](C)NC(=O)C(=O)Nc1ccc(N2CCCCC2)cc1
",2.4831,0.8110138810199999,2.6167557433014768
"C#CCCN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCCC2)CC1
",1.5827,0.733404149948,3.1279691273269448
"CC(C)=CC(=O)Nc1ccc(I)cc1
",3.1959,0.649673695154,2.055126334679992
"CCN(Cc1ccccc1)C(=O)[C@@H](C)S(=O)(=O)CC(F)(F)F
",2.4007,0.801142101383,2.9065595846047882
"Cc1cccc2c(=O)n(CC(=O)N3CC[C@H](C)C[C@H]3C)cnc12
",2.35192,0.855813184643,3.007315116047212
"CCCC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1
",3.0725,0.8748842103059999,1.7030674665860148
"Cc1ccc(NC(=O)[C@H]2CCCN(Cc3cc(O)ccc3[N+](=O)[O-])C2)nc1
",2.85452,0.6141911860620001,2.767649478101509
"C[C@@H](NC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C)c1cccc(C#N)c1
",1.08028,0.869645347622,5.145203646459214
"CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2N=CN=N2)cc1
",2.0401,0.922863213503,3.4201197659231664
"CCSc1cncc(NCc2scnc2C)n1
",2.96562,0.835064242679,2.8754304750901643
"O=C1CCCC[C@@H]1Sc1nnc(-c2ccco2)o1
",2.9334,0.840935769896,3.062869150031739
"Cc1csc(=O)n1CCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1
",1.8449,0.810715927519,3.0017747641252246
"CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2cccnc2Cl)cs1
",3.3573,0.810683942128,2.283216696050756
"O=S(=O)(Cc1ccon1)N[C@@H]1C[C@H]2CCCc3cccc1c32
",2.6589,0.936937725024,3.674052546413981
"CCc1cnc(NC(=O)[C@H]2C[C@@H]2c2cccc(OC)c2)s1
",3.4563,0.900332900186,2.929854588505547
"C/C(=N/NC(=O)c1ccccc1C)c1ccc(F)cc1
",3.28812,0.663034603452,1.7367641470397892
"COc1csc(C(=O)NCc2ccnc(OC(C)(C)C)c2)c1
",3.259,0.903370316085,2.5102784643746503
"CSc1ccc(C(=O)[C@@H]2CCC[NH+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1
",3.2702,0.440819462635,4.403676312151815
"Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1
",1.7175,0.8291243318870001,1.8503104819860567
"Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
",3.58262,0.885144447501,1.8967504819860557
"NC(=O)NCCc1c[nH]c2ccccc12
",1.3787,0.699881601032,1.8765585213083893
"CC(=O)c1ccc(Oc2ccc(C#N)c(F)c2)c([N+](=O)[O-])c1
",3.60048,0.47598948741,2.148549511032911
"N#CC1=C(SCC(=O)Nc2ccc(F)cc2)NC(=O)C[C@@H]1c1ccco1
",3.12928,0.830767125173,2.9305119782624374
"C/C(=C/C(=O)N[C@H](C)c1ccc(NC(N)=O)cc1)c1ccccc1Cl
",4.1113,0.6767354171850001,2.554935577999011
"O=C(Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1)c1ccsc1
",0.6016,0.666846233895,2.4444775588838628
"Cc1ncc(C(=O)N2CCCC[C@@H]2c2nc3ccc(F)cc3[nH]2)c(=O)[nH]1
",2.46112,0.737735483413,2.9422157204661805
"CCOCCNC(=O)N(C[C@H]1C[C@@H]1C)C(C)C
",2.0989,0.697445837891,3.1469637037600897
"CCCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc(Cl)cc4)C(=O)[C@H]13)O2
",2.5796,0.6187595735670001,4.718301373873352
"Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)N2
",2.97304,0.571255961297,2.83470756038302
"CC1CC[NH+](Cc2csc(NC(=O)Cc3cccs3)n2)CC1
",2.2006,0.881778401054,3.5736125398790652
"Cc1cc(C)c(C)c(S(=O)(=O)NC[C@H](O)Cc2ccccc2)c1C
",2.80218,0.8389756718070001,2.6017339814182527
"CCOc1nc(-n2cnc3ccccc32)ccc1N
",2.4014,0.779256028378,2.2320363561119305
"Cc1ccc(N[C@]2(C(N)=O)CCCCC2(C)C)cc1
",3.23122,0.8625709938510001,3.122864144621391
"O=C(CCc1ccccc1O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.6593,0.6001371645929999,4.066699015917763
"COC[C@@H]([NH2+][C@H]1CCN(c2ccccc2)C1)c1ccc(F)c(F)c1
",2.4946,0.879037570023,3.7419913305918246
"CCC(NNC(=O)c1cc(OC)c(OC)c(OC)c1)=C1C=CC(=O)C=C1
",2.306,0.728850917272,2.5567371817713536
"c1ccc(OCc2nnc(SCc3cccnc3)o2)cc1
",3.3359,0.638685301295,2.0614590050475545
"CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2cc(C)c3cccc(C)c3n2)cc1
",5.17354,0.472431070623,2.6281754942958417
"C=CCn1c(=O)oc(=O)c2cnc(-c3ccccc3)nc21
",1.5977,0.6872912173350001,2.4327551588937077
"C[C@@H](CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C[NH+]1CCCC1
",-0.4891,0.647859335734,3.845099088449548
"COC(=O)c1cc(C[NH+]2CCC([C@H](O)c3ccc(Cl)cc3)CC2)c[nH]1
",1.9832,0.715337014006,4.029570775135004
"CCN(CC[C@H]1[NH+]=c2cccc(C)c2=[NH+]1)C(=O)[C@H]1NN(C)C2=C1CCCC2
",-2.37958,0.575299680677,5.1195242226186926
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CC1(CS(C)(=O)=O)CC1
",1.8354,0.8191695882860001,4.7538345642258015
"CCN(CC)[C@@H]1CC[NH+](Cc2ccccc2Oc2cccnc2)C1
",2.3729,0.847682863987,4.040823552283178
"Cc1ccc(NC(=O)N2CCC[C@@H](C)C2)cc1N
",2.84102,0.744321273578,2.3944052661420425
"CCN[C@H]1CC[C@@H](C)C[C@@H]1[NH+]1CCC(C)(C)C1
",1.4679,0.769880083231,5.179039452001393
"CC(=O)Nc1c(C)cc(NC(=O)[C@@H](C)CCc2ccccc2F)cc1C
",4.60834,0.7589496449959999,2.5783663631999207
"Cc1ccccc1[C@@H](C#N)NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
",4.2373,0.6005036621859999,2.813525465927848
"CC[C@@H]([NH3+])c1ccn(CCC[NH+]2CCCC2)c1
",0.2499,0.728866321529,5.428708428270118
"Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)Cn1cccn1
",2.89272,0.8714398334360001,2.0339646977151045
"Cc1nc(C2CC[NH+](Cc3c(Cl)nc4ccccn34)CC2)no1
",1.64162,0.7985552048919999,3.8697112999543166
"C=CCN(C(=O)CCOC1CCOCC1)c1ccccc1
",2.7913,0.720100029817,2.3671873783136324
"CC(C)(C)OC(=O)Nc1ccc(SCC(=O)[O-])cc1
",1.8756,0.858360713561,2.4170118394521194
"Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1
",2.3925400000000003,0.457529956049,2.66911174916244
"COC(=O)c1ccsc1NC(=O)[C@H]1Cc2cc(C)c(C)cc2O1
",3.09374,0.867022210219,2.844645728508576
"O=C(c1cn(CCN2CCOCC2)nn1)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1
",1.9931,0.673116485652,3.058084035722094
"CCN(CC)c1ccc(C[NH+]2CC[C@@](O)(C(F)(F)F)C2)cc1F
",1.7539,0.8087792214210001,4.500062750972772
"Cc1oc(-c2ccccc2)nc1CC(=O)N1CC[C@]2(CN(C)C(=O)O2)C1
",2.24562,0.845968491952,3.509040205106952
"C=CCCOC(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1
",2.0531,0.474674602703,2.653942845197683
"COC(=O)c1ccc(COc2ccccc2Cc2ccccc2)o1
",4.2360000000000015,0.6114777506660001,1.8873591776163927
"CC(C)C[NH2+]Cc1cc(Br)cnc1N1C[C@H](C)[C@@H](C)C1
",2.6557,0.889884016833,4.355774875352928
"C[C@@H]1CCN(C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)C[C@H]1O
",2.2645,0.8995480458580001,2.856198420115001
"O=C(c1n[nH]c2c1CCc1ccccc1-2)N1CCC(CCN2CCOCC2)CC1
",2.7498,0.861638785822,2.5445008785874155
"CN(C)N(C(=O)/C=C/c1cc(Cl)cc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",2.4989,0.597066380448,3.3074185262753266
"Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cccc1[N+](=O)[O-]
",3.20312,0.452101251048,2.114922271241655
"C[C@@H]1CCC[C@](CO)(Nc2nc3cc(N)ccc3o2)C1
",2.7631,0.7458297885070001,3.531980042817043
"C=CC[C@H]([NH2+]CC1(CO)CCOCC1)c1ccccc1F
",1.7954,0.758640714154,3.9607774605822987
"O=C(CN1C(=O)N[C@]2(CCSC2)C1=O)c1ccc2c(c1)CCO2
",1.2317,0.6734709842800001,3.5331109497775866
"COC(=O)N[C@@H](C(=O)N1CCc2cc(F)ccc2C1)C(C)C
",2.091,0.933840582582,2.588896428106116
"Cc1cc(NC(=O)NC(=O)c2csnn2)no1
",0.79642,0.831823332161,2.668338697225172
"O=C(CCNC(=O)Nc1ccccc1)NCc1nnc2ccccn12
",1.5573,0.64058050387,2.0605528167878138
"O[C@@H](c1cccc2ccccc12)[C@@H]1CCOC2(CCC2)C1
",4.2225,0.8575300687540001,3.5557554400049813
"COc1ccc2c(c1)OC(=O)[C@@H](CC(=O)/N=c1/[nH]cn[nH]1)[C@H]2C
",0.9027,0.655469277291,4.221434054656681
"C[C@@H]1CCC[C@@H](NC(=O)C[C@H]2OC(=O)c3ccccc32)C1
",2.9831,0.860817166692,3.1919743776555034
"CN(C)c1nn(CN(Cc2cccc(F)c2)C[C@@H]2CCCO2)c(=S)s1
",3.51789,0.6688953376169999,3.2471246212888505
"O=C(Nc1nc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cs1)c1ccc(Cl)cc1
",4.7543,0.460768445864,2.2820174701773883
"COc1cccc([C@@H]2CCCN2C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1
",3.6157,0.790120761297,2.8531209299114
"Clc1ccc(/C=N/N2CCCCCC2)c(Cl)c1
",4.2033,0.706655211933,2.250417916220462
"Cc1cc(C(=O)COC(=O)c2ccc(I)cc2)c(C)n1C[C@H]1CCCO1
",3.92824,0.354939473323,2.7182103264525668
"N#C/C(=C\c1cccc2ccccc12)C(=O)Nc1ccccc1Cl
",5.038880000000002,0.51722059218,1.96780805482614
"CC(C)n1ncnc1CSc1cc(Cl)ccc1N
",3.3869,0.676283730925,2.547828964453453
"O=C(NCC[NH+]1CCC(CO)CC1)Nc1ccc(C(F)(F)F)cc1
",1.1141,0.653876976064,3.3819896352184915
"CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)NC2CC=CC2)c1
",2.7446,0.656714715357,2.952676403037964
"NC(=O)c1cc(NC(=O)N[C@H]2CC=CCC2)ccc1F
",2.1548,0.742088125994,2.7263037564206862
"COc1cccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)c1
",4.2804,0.571042573078,2.238354178969725
"Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1[N+](=O)[O-]
",2.86222,0.437795471127,2.114732088500588
"CC[C@H](C)NC(=O)[C@@H](C)N1CCN(C(=O)C2CCCC2)CC1
",1.624,0.846762274249,2.7257585875552177
"O=C(Nc1cccc(-n2cnnn2)c1)c1cccc2[nH]ccc12
",2.3959,0.608250902039,2.1826648860960045
"CCOC(=O)c1nc(CN2CC[NH+](Cc3ccccc3)C(C)(C)C2)cs1
",1.9991,0.789977120811,3.81716915081961
"COCCN1C[C@]2(CCC[NH+](Cc3cc4ccccc4n3C)C2)CCC1=O
",1.6122,0.876165627182,4.707764379528983
"CN(C)/C=N\C(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl
",2.4045,0.5271166064280001,3.236154949103498
"COc1cccc(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
",2.3826,0.7471826316079999,2.135806967739585
"C[C@@H]1OCC[C@@H]1C(=O)NNC(=O)CCc1ccccc1
",1.1916,0.8217961408140001,2.9477452250032776
"Cc1c(COC(C)C)cccc1NC(=O)c1ccc2c(c1)COCO2
",4.0388199999999985,0.859379810001,2.317130542785525
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc(C)n(Cc2cccs2)c1C
",3.74766,0.734922211877,2.894043939203023
"C[NH+](C)Cc1cn(C2CC[NH+](C/C=C/c3ccc(F)cc3)CC2)nn1
",-0.0051,0.795744150306,4.378058928484334
"C[C@H](c1ccccc1)c1[nH+]ccn1CCn1cccn1
",2.3507,0.6995325444600001,3.751811304381201
"Cc1cnc(CN2CC3(CCC2=O)CC[NH+](Cc2nncn2C)CC3)cn1
",-0.09878,0.837984179453,4.3854479676686235
"COC(=O)[C@H](C)[NH+](Cc1cnc2ccc(Cl)cn12)Cc1cnc2ccc(Cl)cn12
",2.4354,0.474714029166,4.112245103134768
"Cc1ccc2c(C)c(C(=O)N(Cc3ccncc3)C[C@H]3CCCO3)oc2c1C
",4.57446,0.623556512786,2.9194577309666383
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)N[C@@H]1CCc2ccccc2C1
",3.7075,0.842449594149,3.042835949830584
"NC(=O)Cn1nnn(-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1=O
",1.8651,0.580344124556,2.278534763597575
"Cc1cc(NS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)sc1C(=O)[O-]
",0.18592,0.869061463053,3.899636236857196
"CCOc1ccc(C(=O)NCCc2csc(-n3cccn3)n2)cc1
",2.7,0.713478639586,2.247044672121888
"CCCN(Cc1cccnc1)C(=O)c1cc2ccccc2oc1=O
",3.2404,0.665776320288,2.1170515330870088
"C[NH+](CC(=O)NC(=O)NCc1ccco1)C[C@@H]1COc2ccccc2O1
",-0.0399,0.691979843274,3.866985688306269
"Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccco2)c(Cl)c1
",3.48472,0.914830863502,2.4552882876801743
"CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3ccc(F)cc3C)cc2)C1=O
",5.10646,0.515463532279,2.481790024327788
"Cc1cccnc1NC(=O)Cn1nc(-c2ccccc2)oc1=O
",1.84542,0.799163129146,2.1301796331136953
"COCC[C@@H](C)C(=O)N1CCC(C(=O)NC(C)C)CC1
",1.4222,0.8105977163689999,2.587375276567208
"NNc1cc(N2CCOCC2)ncn1
",-0.4012,0.512063373311,2.334046439350676
"O=C1Nc2ccccc2[C@](O)(C(=O)NCCC2=CCCCC2)N1c1ccc(Cl)cc1
",4.5439,0.587712589453,3.1057831859473533
"C[C@@H]1CC(C(=O)NCC2CCN(C(=O)c3ccccc3)CC2)C[C@@H](C)O1
",2.8586,0.893634747463,2.9373874014039827
"COc1ccc(C)cc1NC(=O)N(C)[C@H](C)c1ccccn1
",3.62352,0.913581682357,2.5149618631628616
"O=C(NCCCN1C(=O)CNC1=O)N1CCc2cc(F)ccc2C1
",0.8353,0.642220772368,2.430679636569204
"COc1ccc(/C=C(\C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1OC
",4.67586,0.369765661951,3.1644876073988257
"COc1ccc(CCN(C)S(=O)(=O)c2ccc3c(c2)CCO3)cc1OC
",2.5019,0.740906824506,2.152781017387792
"COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
",2.9702,0.8201245356739999,2.616459266930674
"O=C(CN[C@H](C1CCCC1)C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1
",3.498,0.761169558248,3.526975133010142
"O=C(C[C@H]1CCS(=O)(=O)C1)N(Cc1ccncc1)Cc1cccnc1
",1.8302,0.791325694772,2.8524350763267705
"CC(C)c1[nH+]ccn1[C@H](C)C(=O)NCc1nnc2n1CCCC2
",1.2308,0.911393929943,3.964029116082543
"Cc1cccc(NC(=O)Cn2ccc3cc(Br)ccc32)c1
",4.35092,0.722061624736,1.8965420819706296
"O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccc(Cl)s2)cs1
",4.0716,0.547461780121,2.3580377746381807
"CC[NH+]1CCN(/C(S)=N\c2ccc([N+](=O)[O-])cc2)CC1
",0.7325,0.288926704848,4.02535782835847
"CCC[C@H](C#N)[C@H](O)c1c(OC)cc(OC)cc1OC
",2.68568,0.826972829553,3.372719583977638
"O=C(NCc1csc(Br)c1)Nc1ccncc1
",3.2273,0.899818880504,2.185911793771483
"COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)Nc2ccncc2)cc1
",4.9016,0.593399273055,1.994396833854484
"O=S(=O)(c1ccccc1)c1cnc2ccc(F)cc2c1N1CCCCCC1
",4.5871,0.633592563932,2.184295784323228
"COc1ccc(-n2ncc(C(=O)OC3CCC3)c2C(F)(F)F)nn1
",2.399,0.794339983784,2.6278376990949153
"CC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1Cc1ccccc1Cl)c1ccc(Cl)cc1
",4.7944,0.6996629701450001,2.887950119357267
"CCOCc1ccccc1NC(=O)C(=O)N[C@@H]1CCOc2c(Cl)cccc21
",3.455,0.752538709366,2.839495566223912
"C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccccc1
",2.3661,0.757096420424,2.7802692694281745
"Cc1ncc(/C=C/C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)s1
",3.31592,0.674725627109,3.0946850763267704
"COc1ccccc1CN(C)C(=O)C[S@@](=O)Cc1ccccc1F
",2.7416,0.768129320997,2.6839824879977807
"CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)C2=O
",2.2177,0.7425439520630001,2.7641693385944297
"Cc1cc(C)n(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccccc4[N+](=O)[O-])C3)nn2)n1
",3.04244,0.490990165639,2.8705431381581192
"CN(C)C(=O)c1cccc(CSc2nnc3n2CCCCC3)c1
",2.9986,0.800447335681,2.2612838289178896
"Cc1occc1[C@@H]([NH3+])c1ccc(Cl)c2ccccc12
",3.72592,0.737157310394,3.256795604187465
"O=C1NC[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccsc2)N1
",2.2885,0.803421269672,3.286508830754641
"CCN1CCN(C(=O)c2cc(-c3cccc(OC)c3)n3nc(C(C)(C)C)cc3n2)CC1
",3.4801,0.6312420644560001,2.492860202276137
"Cc1cccc(C2([NH2+]CCC(=O)Nc3cc(C)on3)CCCC2)c1
",2.65294,0.8530319313600001,3.307016081581992
"Cc1cnc(-c2cccc(NC(=O)C(=O)NCCCN3CCOCC3)c2)o1
",1.4270200000000002,0.594186793388,2.364492825743348
"C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCCN2CCS(=O)(=O)CC2)o1
",1.2628,0.7890811063600001,3.441762118791297
"COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)c1cccs1
",4.1623,0.613861170778,2.3765558948982037
"O=C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CCN1CC[NH+]1CCCC1
",1.6357,0.799499473528,3.088408822947981
"Cc1cc(N)cc(C)c1NC(=O)Nc1ccc(F)cc1
",3.66874,0.711043006683,1.8479023688180105
"c1cc2c(cc1NC1=NCCCS1)OCCO2
",2.3626,0.831294612342,2.500975179125625
"COc1ccc(Cl)c(NC(=O)c2ccc(Cl)nc2Cl)c1
",4.3027,0.817795626471,1.9481006904963338
"COc1cc(C)c(SC[C@H](C)C(C)=O)cc1OC
",3.32942,0.727943190792,2.7330213815266577
"CC(=O)c1cccc(OC[C@@H](O)Cn2ccnc2-c2ccccc2)c1
",3.1926,0.663174988396,2.526146614788308
"O=C(Nc1nccs1)N[C@@H]1CCCc2ccccc21
",3.3422,0.865114575351,2.5556553111471736
"C[C@@H](c1ncc(C(C)(C)C)o1)[S@@](=O)Cc1nc(-c2cccs2)no1
",4.0935,0.651723804238,3.9387853105249353
"O[C@H](C[C@@H]1CCC[NH+]1CCOc1ccccc1)c1ccccc1
",2.2364,0.824041314542,4.010497272278614
"O=C(/C=C/c1cccc(Br)c1)NOCc1ccccc1
",3.7103,0.650786671739,2.05566698902539
"C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1ccccc1F
",1.5361,0.905777039025,3.8329880435251047
"CC(=O)Nc1ccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2[N+](=O)[O-])cc1
",4.73572,0.31652128614,2.4279262394373577
"C[C@H](C[NH+]1CCCCC1)NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1
",1.3659,0.870800834125,4.138651819634636
"Cc1ccsc1CNCc1ccc([N+](=O)[O-])c(F)c1
",3.39362,0.6610390846149999,2.271168246862688
"O=S1(=O)C[C@H](O)[C@@H]([NH+]2C[C@H](O)[C@H](O)C2)C1
",-4.2354,0.358734868675,5.808718696258192
"C[NH+](C)Cc1ccc(C(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1
",0.4431,0.6851374899379999,3.3637053404496875
"O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1Cc1cccc(Cl)c1
",3.5996,0.586239681789,3.6697255869434704
"O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)N1CCN(c2ccccc2)CC1
",3.0861,0.503241671333,2.3965180886822464
"N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2cccc3ncccc23)cc1
",3.26028,0.73205921706,2.7311721540435614
"Cc1ccc(C)c(SCC(=O)NC2CCOCC2)c1
",2.6907400000000004,0.85755608419,2.105192533268108
"COC(=O)c1sc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1C
",3.54342,0.668380979998,2.0842255009446387
"Nc1ccc(S(=O)(=O)C(=O)O)cc1
",0.7205,0.66344372988,2.2860388450314506
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1
",1.6073,0.6998736596899999,5.028927763756744
"COc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@H]21
",3.5386,0.836192142723,3.7635711374953167
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1
",3.7646,0.590051831303,2.287525032273725
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)[C@H](C#N)C(=O)NC1CCCCC1
",3.18942,0.770635329832,2.928801365338593
"CCc1ccc(C(=O)/C=C\Sc2nnnn2C)cc1
",2.2612,0.476302905176,2.4835797127552866
"[NH3+][C@H](c1ccc(F)cc1F)[C@H]1CCO[C@]2(CCOC2)C1
",1.8335,0.906452339045,4.708998287501741
"CCCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1
",1.8104,0.914805322416,3.7607960755782734
"COc1ccc(CC(=O)NC[C@](C)(O)c2ccc(F)cc2)cc1OC
",2.4093,0.807255154991,2.473169022815064
"Cc1ncc2c(c1CNC(=O)[C@H]1CC(=O)OC13CCCC3)CC[NH2+]C2
",0.50162,0.7980694187430001,4.621613147246129
"Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C
",3.07382,0.652066904323,2.2740067656947964
"COC(C)(C)C[C@H](C)CBr
",2.8325,0.6421643095849999,3.4508893606717947
"Cc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1
",3.4614199999999995,0.873735315944,2.5410240494214325
"Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1
",4.66872,0.369426891229,2.916954221146531
"C[C@H]1CN([C@@H](C)c2cccc(Br)c2)S(=O)(=O)C1
",2.7916,0.8356052970379999,3.5800562121212915
"CNC(=O)NCC(=O)N[C@@H](COc1ccccc1F)C(C)(C)C
",1.6644,0.750291955722,2.7636867644887264
"C=CCCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.2899,0.768999023856,2.056072790725313
"CC(C)c1cc(C(=O)NC[C@H](O)c2ccccn2)n(C)n1
",1.4019,0.8804318340620001,2.923383826630042
"CCCn1nc(-c2ccc(Br)cc2)nc1C
",3.42602,0.84428177983,2.1161053984252547
"CC[C@@H](CNC(=O)C[C@@H]1OC(=O)c2ccccc21)Oc1cccc(F)c1
",3.4011,0.756225967087,3.1001470687636505
"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)n2)cc1Br
",4.1652,0.519495781691,3.421697227066941
"Cc1nc(CS(=O)(=O)Cc2cccc(F)c2)sc1C
",3.01404,0.8623039101759999,2.3762992393825044
"CC(=O)c1sc(NC(=O)CSc2ccccc2C)nc1-c1ccccc1
",5.05192,0.459021363072,2.0904373896715622
"Cc1nc([O-])c(C#N)cc1C(=O)N1CCC[C@@H](N(C)CC[NH+](C)C)C1
",-0.9838,0.777996326052,4.226370822933105
"C#CCOc1ccc(/C=N/NC(=O)COC)cc1OC
",0.8037,0.461636118164,2.2793405206661643
"Cc1nc(SCC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)oc1C
",4.34934,0.617051283938,3.0026568852423283
"CCc1onc(C)c1NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
",2.93852,0.845468278222,2.6572183923918957
"Cc1ncc(CNC(=O)N[C@@H](CO)c2ccc(Cl)cc2)s1
",2.6377200000000003,0.7881637657430001,2.7002861959147615
"CCOc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCC[C@@H](C)C3)n2)cc1
",3.1285,0.801460322493,2.924219156632047
"CC(C)n1ccnc1[C@H](C)Br
",2.9199,0.690087936407,3.3135288714075695
"CC(C)C(=O)Nc1cccc(N[C@H]2CC(=O)N(c3ccc(N(C)C)cc3)C2=O)c1
",3.0911,0.7269795077339999,2.6709016462867385
"CCOc1cccc([C@@H](C)[NH2+][C@H](C)Cn2cnc(C)c2C)c1
",2.61174,0.8516762408349999,3.8512170995350403
"CCN(Cc1ccc(N)cc1)C(=O)N[C@@H]1CCOC1
",1.5892,0.817802973596,2.6721622708541317
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(C)(C)Oc1ccc(C#N)cc1
",4.5019,0.6602153008030001,2.5314081363786407
"CCOc1ccccc1N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
",4.3674,0.514556946422,2.4157242586944285
"Cc1ccc(Br)cc1S(=O)(=O)N(C)CC(N)=O
",0.8633200000000001,0.907041229192,2.1139798685538427
"CCn1cc(-c2c(-c3ccccc3)ncn2CCNC(=O)c2cccnc2)cn1
",3.2585,0.520192804834,2.434608993919415
"CCCNC(=O)c1ccc2ncn(C)c(=O)c2c1
",1.0733,0.891242040155,1.9595446567611459
"C[C@@H]1CCCC[C@H]1N(C)C(=O)C[NH+](C)Cc1nc2ccccc2s1
",2.3481,0.90327011028,4.162786230896609
"O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cc2ccccc2oc1=O
",2.9204,0.365838324033,2.3976772105892703
"CC(C)[C@@H](C)NC(=O)NCc1ccc(CN2CCCC2=O)cc1
",2.6527,0.8440541566609999,2.4937517381239616
"O=C(NCCc1cc(Br)ccc1F)N[C@@H]1C=C[C@H](CO)C1
",2.3669,0.7094654072579999,3.4199079913738664
"CCCCN(C(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)[C@H]1CCS(=O)(=O)C1
",3.8098,0.637679925739,3.229673323361169
"CCSc1nnc(-c2nn(C)c3c2CN(S(=O)(=O)c2cc(F)ccc2C)CC3)n1CC
",3.00502,0.516071630206,2.7926775855344204
"Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)cc1
",2.74242,0.678338476347,4.579169054337321
"Cn1cccc1[C@@H]1CCCCCN1C(=O)[C@H]1COCCO1
",1.8842,0.841029699565,3.2927550172571234
"C[C@H](NC(=O)C(=O)Nc1cc(F)cc(F)c1)C(=O)NCc1ccco1
",1.3174,0.7153298202189999,2.6683456114438258
"Cc1cc(N[C@H]2CCC[C@H](C(F)(F)F)C2)n2ncnc2n1
",2.96572,0.917090888101,3.4437703121039838
"C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)CCC2
",3.8406,0.6817290791130001,2.5490507142291734
"CNc1c(C(=O)Nc2ncc(C)s2)cccc1C(F)(F)F
",3.76432,0.879757191135,2.4015108269099024
"CC(C)C(=O)N1CCO[C@@](Cc2cccc(-c3ccccc3)c2)(C(=O)NC2CC2)C1
",3.4283,0.783161352092,3.0281868774132072
"CN1CCO[C@H](CNc2ccncn2)C1
",0.2191,0.788706845034,3.006164161751247
"C[NH2+][C@H](c1ccc(F)c(C)c1)c1ccc(C)c(OC)c1
",2.73374,0.9065684856,3.3049369082688385
"C[NH+](Cc1ccc2c(c1)OCCCO2)C1CCC([NH3+])CC1
",0.4157,0.866167408594,4.489980487064011
"[NH3+][C@H]1COC[C@@H]1C(=O)NC1(CC(=O)[O-])CCC1
",-2.5778,0.595442085951,4.762222767305238
"Cc1cccn2cc(CNC(=O)c3cn(C)nc3C(C)(C)C)[nH+]c12
",2.0228200000000003,0.804016219455,3.6146992375564526
"COc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1ccc(Cl)cc1)[NH+]1CCCCC1
",3.414,0.7096468091429999,3.614541774296725
"CSc1ccc(Cl)c(C(=O)N(C)CC(C)(C)O)c1
",2.9048,0.8586245222810001,2.439805278692406
"CCCS(=O)(=O)NC[C@H](c1ccc(Cl)cc1)n1cccn1
",2.4553,0.848834656385,2.8776366522380985
"Cc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNS(=O)(=O)c2cccnc2)n1
",2.77722,0.452758870428,2.665889596244451
"Nc1ccccc1CSc1cccc(F)c1
",3.7002,0.627926114417,1.8739932914018451
"O=C(Nc1cccnc1)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1
",3.4004,0.883382999447,2.6527044367822867
"Cc1ccc(/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc(C)cc3)S2)cc1
",3.55134,0.865241420308,3.0593844262726004
"O=C1CCN(C(=O)NC[C@@H](CCO)c2ccccc2)CCN1
",0.6841,0.761430653347,2.7747626918423802
"NC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)CC2CCCCC2)C1
",4.3556,0.724138197243,2.9775944668294496
"C=CCn1cnn(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1=S
",2.79489,0.528904438711,2.807677736970355
"COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2cccnc2)CO3)C1=O
",4.8210000000000015,0.478581764689,2.7378021651408577
"Cc1cc(C(=O)NNC(=O)c2cccc(F)c2)c(C)o1
",2.1103400000000003,0.828402843093,1.977404186999831
"CCn1cc(N2C[C@@H]3CCC[NH+]3C[C@@H]2C(C)C)cn1
",0.7949,0.886702078212,5.069255085363236
"Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ccc(O)cc2)o1
",4.69792,0.490401444768,2.3676885987754015
"CCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CCC3)c1
",3.03422,0.8529739206579999,2.01152464277005
"COc1ccc([C@@H](O)CNC(=O)[C@@H](C)Oc2ccccc2C#N)cc1
",2.18398,0.80846445411,2.740188138315956
"O=C(c1ccsc1)N1CCC[NH+](C2CCCCCC2)CC1
",2.2017,0.834984509446,4.00684644321257
"COc1ccc(C)cc1NC(=O)[C@]12CC[C@](C)(/C(=N/O)C1=O)C2(C)C
",3.16772,0.493627621426,4.130115835928452
"Cc1nc2ccc(NC(=O)c3cccc(CS(C)(=O)=O)c3)cc2o1
",2.93312,0.7788029362219999,2.1443666731059756
"COc1cccc(-c2nc(-c3cccc(C)c3)no2)c1OC
",3.72922,0.712984534019,1.952512368175768
"CCS(=O)(=O)NCCSc1nnnn1-c1cccc(C)c1C
",1.31054,0.609949973176,2.448268123895458
"CC(C)c1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1
",5.01,0.8074039782760001,1.8361639487980101
"COc1ccc(N2C[C@@H](c3nnc(NC(C)=O)s3)CC2=O)cc1
",2.0256,0.930330623557,2.655516453360649
"Cc1ccc(O)c(NC(=O)COc2ccc(F)cc2)c1
",2.85722,0.8372286066050001,1.6455872239628668
"CSC[C@@H](C)NC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
",1.43924,0.874342058399,2.9646051056786065
"NS(=O)(=O)N[C@H](CO)Cc1ccccc1
",-0.6169,0.6558283542409999,2.5674260583911934
"CCC(=O)N1CCC[C@H](c2nnc(-c3cccs3)o2)C1
",2.9141,0.8646563263089999,2.830279078512387
"CC(=O)Nc1ccc(-c2cccc(C=O)c2)cc1
",3.1245,0.825293027016,1.683662484815445
"NC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
",0.7611,0.440467391027,2.3293518432438396
"O=C(NCCNC(=O)N(Cc1ccccc1)C1CC1)C1CC1
",1.8868,0.760243162184,1.963259833613554
"COc1ccc(C(=O)Nn2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)cc1
",3.1396,0.43720180647,2.320147428376842
"C[C@@H]1CC(=O)[C@@H](C[NH+](C)CCS(C)(=O)=O)[C@H](C)C1
",-0.203,0.781199008832,4.9678062994260745
"Cc1cc(Cl)ccc1NC(=O)CSc1nc(N)cc(=O)[nH]1
",2.04472,0.5926891467059999,2.3160977318380045
"O=C(Nc1cccc(-c2csc(NC(=O)c3ccccc3F)n2)c1)c1ccccc1F
",5.5929,0.418397904538,1.9857396586585767
"O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1
",2.4638,0.457319324441,1.921797498365159
"C[C@@H](NC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)Nc1cccc2ccccc12
",2.6795,0.705132189056,3.962071010175551
"CS(=O)(=O)N1CCC[C@@H]1C(=O)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
",3.3019,0.584736707327,2.9156993245231355
"C[C@H](C[NH2+]Cc1c[nH]nc1C(C)(C)C)Cn1cc[nH+]c1
",0.7225,0.816593907932,5.5716537564206865
"CC(=O)N[C@@H](C(=O)Oc1ccc(C)cc1)C(C)C
",2.0611200000000003,0.6590671878719999,2.2576858046035806
"CO[C@@H](C)[C@@H](O)Cc1cc(Br)ccc1F
",2.5265,0.914556944789,3.067426009954219
"CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)CO)CN1Cc1ccc(C)s1
",0.97632,0.777334165281,3.380019576259201
"C[C@H]([NH2+][C@H]1CC[C@@H](C)C1)C(=O)N1CCc2ccccc21
",1.7162,0.901225318223,4.066043394720033
"O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)cc1
",0.8409,0.5948564668299999,4.079334476230821
"Cc1cc(C)cc([C@@H](C)NC(=O)C(=O)Nc2cccc([S@](C)=O)c2)c1
",2.8567400000000003,0.819335580865,3.0787569101323737
"Cc1ccc(N2C(=O)/C(=C3\C(=O)N(CC(=O)[O-])c4ccccc43)SC2=S)c(C)c1
",2.17594,0.557880322002,2.807609921521225
"C/C=C(/C)C(=O)Nc1cccc(-c2noc([O-])n2)c1
",1.7149,0.8527170815189999,2.8713337040470126
"COc1ccc(/C(C)=N/N2CCN(c3ccccc3OC)CC2)cc1
",3.25,0.7712147558399999,2.0915858515612573
"C[C@H](Cc1cccnc1)[NH2+]CC1=CN=[NH+][C@H]1c1ccc(F)cc1F
",1.0258,0.827836936366,4.725858889120253
"Cc1ccccc1CS(=O)(=O)CC(=O)Nc1cc(F)cc(F)c1
",2.82672,0.904807513025,2.1095793334133948
"Cc1cnc(OCc2nnc(Cc3ccccc3C)o2)c([N+](=O)[O-])c1
",3.15944,0.494141905344,2.518806599123556
"Cc1ccc2c(c1)CCCN2C(=O)c1cnc2[nH]nc(C)c2c1
",3.16774,0.740262700407,2.4844481645822256
"CCOC(=O)C1(C)CC[NH+](Cc2cc(=O)c([O-])co2)CC1
",-0.5385,0.784819487236,4.500868023615193
"COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccnc(C(C)C)n3)C2)cc1F
",3.8426,0.699573635773,2.8117112189922
"COC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
",0.4199,0.753960955021,1.7426048490688384
"C1=C(C[NH2+]CCc2cccs2)[C@@H](c2cc3ccccc3o2)N=N1
",3.6912,0.671772471682,4.2472040479065685
"CCOc1ccccc1N1C(=O)C(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O
",1.7815,0.584156058786,2.7621582635266098
"CCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(OC)c(F)c2)[C@@H](C)C1
",1.5447,0.905079333691,3.897535888942356
"Cc1ccc(NC(=O)C[NH2+]CC[C@H]2[NH+]=c3ccc(C)c(C)c3=[NH+]2)c(C)c1
",-2.74742,0.438986347225,4.682831612016317
"COc1ccc(CN(C)C(=O)N[C@@H](C)c2cc3cccc(OC)c3o2)cc1
",4.3526,0.6728888459739999,2.6056567655509006
"CCN(C(=O)COc1ccccc1OC)[C@H](C)c1ccc(C#N)cc1
",3.5553800000000004,0.75575903095,2.507175405997101
"CC[C@H](C)N(CC)C(=O)NC(=O)CCCC(=O)[O-]
",0.2632,0.725148739053,3.3627725067312406
"Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3)CC2)cc1
",5.24452,0.493023043776,2.0192628320200967
"Cc1ccc(NC(=O)C[C@@]23S[C@@](C)(NC2=O)[C@@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1
",2.7694400000000003,0.696181968611,4.6423935462051
"Cn1cc(C(N)=O)cc1C(=O)OCCc1ccccc1F
",1.6626,0.858059718558,2.2279478644639994
"CC(/C=c1\sc2nc(C)nn2c1=O)=C\c1ccccc1
",2.06232,0.7262720211560001,2.5847643783873893
"COc1ccc(N2CCN(C(=O)Cn3c(=O)n(C(C)C)c4ccc(-c5noc(C)n5)cc43)CC2)cc1
",3.09972,0.404413334314,2.5767625393275537
"Cc1nccn1-c1cncc(N2CC[C@@H](S(=O)(=O)NC(C)C)C2)n1
",0.8772200000000001,0.873538413855,3.398152637251512
"CCOc1c(Cl)cccc1NC(=O)NCc1ccccn1
",3.4554,0.870005771698,1.987199774278324
"Cc1c(C(=O)NC2CCCCC2)[nH]c2c1C(=O)CCC2
",2.90462,0.863429817276,2.3757214634076327
"CCOC(=O)Cn1/c(=N\C(=O)c2ccnn2CC)sc2c(C)cc(C)cc21
",2.84024,0.62737592706,2.7290927310687914
"CC(=O)N1CCN(C(=O)CSC2CCCC2)CC1
",1.3529,0.785607404879,2.2054127110597883
"Cc1cccc2[nH+]c(CNC(=O)N[C@H]3CCCC[C@H]3OC3CCCC3)cn12
",3.13142,0.8364725067059999,4.173604271683551
"CC1CC[NH+]([C@@H](C[N-]S(=O)(=O)N(C)C)c2cccs2)CC1
",1.2841,0.863538035215,5.026340060051792
"CSc1ccc(C(=O)Nc2cccc3cn[nH]c23)cn1
",2.9321,0.718948842935,2.3430701720492633
"N/C(CN1CCOCC1)=N\OCC(=O)Nc1ccccc1
",0.2461,0.456220176205,2.173357113496482
"CC[C@H](C)c1ccccc1OCC(=O)NNC(=O)c1cccn1C
",2.3786,0.799839738734,2.6498920172744747
"CC(=O)c1c[nH]c(C(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)c1
",2.9587,0.515981661922,2.8361646801214797
"O=C(NCc1cc2ccccc2o1)C(=O)Nc1ccc(F)c(F)c1F
",3.105,0.557187529013,2.2393492581546632
"CCCNC(=O)Nc1ccc(CC(=O)N2CCSC(C)(C)C2)cc1
",3.1146,0.847410436995,2.420000197790248
"NS(=O)(=O)c1ccc(-c2nc(-c3cccc(N4CCCC4=O)c3)cs2)cc1
",3.2513,0.716873892808,2.2030686191806783
"C[NH2+][C@H]1CCC[C@@H]1S[C@@H](C)CCO
",0.6048,0.7010094206659999,5.052765122616775
"C[C@H](CO)NC(=O)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1
",2.9267,0.7063932489370001,2.5737753697429024
"CC[C@@H]1CCC[C@H](OCc2cc(Cl)ccn2)C1
",4.2204,0.7696129157230001,3.0754181464602457
"C[C@H]1C[C@@H]1C(=O)NC[C@@H](C)Sc1ccc(Br)cc1
",3.7019,0.8120028908210001,3.20100775307396
"COc1cc(NC(=O)N(CCCCO)C2CC2)ccc1Br
",3.2265,0.725426777262,2.202299058097952
"CCCCC1CCC(C(=O)Nc2ccc(C)c([N-]S(C)(=O)=O)c2)CC1
",4.89492,0.714457273146,2.9349448816615915
"Cc1cc(OCC(=O)NNC(=O)[C@H](C)Oc2ccccc2)ccc1Cl
",2.64212,0.771750806025,2.3466292521509478
"COc1cccc2c1OC[C@@H](NC(=O)c1ccc3c(n1)CCCC3)C2
",2.7025,0.930497823644,2.9268192175280348
"CC(=O)c1ccc(C(=O)Nc2ccnn2[C@H]2CCCc3ccccc32)cc1
",4.2637,0.679136554823,2.6164953049467297
"O=C(OCC(=O)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1
",2.2256,0.805863884601,2.1374540925004606
"CCC[NH+]1CCCN(c2ncnc3[nH]cnc23)CC1
",-0.1421,0.8325425882299999,4.515580860597722
"Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C[C@@H]1COc2ccccc2O1
",2.97234,0.531579472055,3.113962478600357
"C[C@H](CC(=O)Nc1ccccc1CC(N)=O)c1ccccc1
",2.8467,0.853833708574,2.2841145174361412
"C[C@H]1C[C@@H](Sc2nnc(N3CCCC3)n2Cc2ccco2)C(=O)O1
",2.3157,0.7688663270300001,3.4389134423930665
"Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(Br)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1
",4.54134,0.5592247557819999,2.89651666409711
"O=C(NC[C@@H]1C[NH+]2CCN1CC2)C12CC3CC(CC(C3)C1)C2
",-0.0983,0.7875490927,5.608805016054848
"CNC(=S)N1CCN(c2ccc(Br)cn2)CC1
",1.4704,0.801342407993,2.2519098510713254
"N#Cc1ccc(/C=C/C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)cc1
",0.38228,0.651579220815,3.80305453635431
"CO[C@H]1CCC[C@@H](OCc2ccc(C[NH2+]C3CC3)cn2)C1
",1.7816,0.838882034668,4.113570906286128
"Cc1nn(-c2ccc(F)cc2)c(C)c1C[NH+]1CCC2(CC1)OC[C@@H](C)O2
",1.93854,0.914728736339,4.5241859431526885
"N#CCC[NH+](CC(=O)Nc1cc(F)ccc1F)CC1CC1
",1.11188,0.801662019744,3.9049472218555055
"CC(=O)Nc1c(C)cc(NC(=O)NCc2ccc(C)c(F)c2)cc1C
",4.03106,0.755996658676,2.027097842511484
"Cc1ccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)cc1
",3.82632,0.591948028209,2.0220699652736336
"O=C(CCn1cnc2c(Cl)cc(Cl)cc2c1=O)c1ccc(F)cc1
",4.1154,0.629273206594,2.155406397560625
"COC[C@@H]1CCN(c2cc(C)c(F)cc2[C@H](C)[NH3+])C1
",1.90972,0.910423600523,3.695417130532807
"C#Cc1cccc(NC(=O)N(C2CC2)[C@H](C)CS(C)(=O)=O)c1
",2.0973,0.8484067634360001,3.12047440724562
"CCOCC(=O)NNC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
",1.9928,0.8158114309010001,2.9762922795087516
"COC(=O)[C@H](CNC(=O)c1cc(C)nn1C)Oc1ccc(F)cc1
",1.21802,0.812460492939,2.7496330777065783
"C[C@@H]1CCC[C@@H](N(C)C(=O)N2CCC(CC(=O)[O-])CC2)C1
",1.4689,0.79960850962,3.564126365693877
"Cc1ccc(CNS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2F)cc1
",4.51832,0.5747095742189999,1.919564066820369
"O=C(CN1CSCC1=O)Nc1cccc(Cl)c1
",1.8114,0.917704529223,2.167482927994403
"CC[C@@H]([NH2+]CCC1=CCCC1)c1c(C)nn(C)c1C
",2.5518400000000003,0.784041546221,4.194989169741408
"Cc1ccc([C@@H]2CSCCN2C(=O)c2cccc(C#N)c2)o1
",3.39,0.835907008766,3.0038615929412806
"C[C@@]1(C(=O)N2CCOCC2)Oc2ccc(Cl)cc2NC1=O
",1.2884,0.802807141893,2.9037354788352316
"CCc1ccc([C@@H](C)NC(=O)Nc2ccnn2C(C)C)cc1
",3.9091,0.850112698152,2.577078887122509
"N#Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1
",3.68458,0.733374233946,2.337292587955988
"O=C(NCc1ccc(-n2cncn2)cc1)N1CCOC[C@H]1C1CC1
",1.5877,0.933700546981,2.9181697210632236
"CCCN1C(=O)[C@@H](C)Oc2ccc(N)cc21
",1.7927,0.7784891442030001,2.687439308505452
"CC(C)N(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O
",2.01578,0.78132751676,2.93742186732008
"N#C/C(=C/c1ccco1)C(=O)OC[C@H]1CCCCO1
",2.29888,0.472909864845,2.9607531333249963
"CC(C)[C@@H](NCC(=O)Nc1ccc(Cl)cc1)c1cccnc1
",3.6604,0.831728241503,2.404133872274849
"Cc1cc(/C=C2\C(=O)NC(=O)c3ccccc32)cc(C)c1OCc1ccccn1
",4.08804,0.523193671215,2.37231107536738
"CN1C(=O)N(Cc2ccccc2Cl)C(=O)[C@@H]2[C@H]1N/C(=N\C[C@@H]1C=CC=[NH+]1)N2C
",-0.5905,0.735570151049,4.983163443073922
"CCC[C@@]1(c2nc([C@@H]3CSCCO3)no2)CCC[NH2+]C1
",1.2692,0.917171873579,5.024645616137566
"Cc1cc(C(=O)N2CC(C(=O)Nc3nc(-c4cccnc4)cs3)C2)no1
",2.21222,0.758651397062,2.416306620440791
"CS(=O)(=O)[N-]c1ccc(-n2cnc3ccccc32)cn1
",2.3853,0.740894272507,3.1757327994400195
"CC(C)C[C@H](C[NH3+])C(=O)N1CCC[C@H]1CO
",-0.1261,0.711162721258,3.765942842348365
"NC(=O)CSc1ccccc1NC(=O)Cc1cccs1
",2.5067,0.8044646570300001,2.0445166051080363
"CNC(=O)c1cccc(C(=O)N2CCc3c(sc(N)c3C#N)C2)c1
",1.76008,0.876351164524,2.41097746529886
"CC1CCN(C(=O)NC[C@](C)(O)CO)CC1
",0.1712,0.663449600004,2.7909409917059733
"c1ccc(-c2cc(-c3ccccc3)sc(=[N+]3CCCC3)c2)cc1
",4.6481,0.578392878946,2.617271545549084
"CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCN(C(C)=O)CC1
",0.3975,0.608215516548,2.25108473106879
"CC[C@H](C)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
",2.1445,0.90543103213,2.6045434551466418
"Fc1ccc(/C=N/Nc2ccc3ccccc3n2)c(F)c1
",3.959,0.563268691105,2.12076442749396
"O=C(NOCc1ccccc1)c1ccc(=O)n(Cc2ccccc2Cl)c1
",3.4116,0.664437952021,2.106897797155968
"C[NH+](Cc1ncn(-c2ccccc2)n1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",1.0955,0.931202803863,4.640563275481049
"C[NH+]1CCC[C@H]1C(=O)N1CCN(CCN2CCCc3ccccc32)CC1
",0.2605,0.858948920106,3.8535123603710466
"OCC[C@@H]1CN(Cc2ccc(O)cc2)CC[NH+]1C1CCCC1
",0.7863,0.765986021252,4.210986921413982
"COc1ccc(N2CCN(C(=O)c3sc(Nc4ccc(Cl)cn4)nc3C)CC2)cc1
",4.2145199999999985,0.611074545401,2.270815356530676
"COc1ccc(C(=O)CN2CCN(C)C(=O)C2(C)C)cc1
",1.4305,0.795295060491,2.3745302601082816
"C[C@H]1CCC[C@H](NC(=O)CNC(=O)c2ccsc2)[C@@H]1C
",2.4188,0.895761630432,3.137865343823562
"O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1
",2.6087,0.932273629552,2.1836000059177536
"CNC(=O)C/C(N)=N/O[C@H]1CCN(c2c(F)cccc2F)C1=O
",0.495,0.477008725912,3.5059637230140717
"CCSCc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(C)c2)cc1
",3.1478200000000003,0.812591224608,2.0602607760179907
"[NH3+][C@@]1(CO)CCC[C@H]([NH+]2CCCCC2)C1
",-1.0292,0.568535939965,5.884411922297689
"CC(C)[NH+](C)CC(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1F
",0.5888,0.840491557594,3.8847933784098494
"C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCC(C(=O)[O-])CC1
",-0.6961,0.664130823117,3.415826556623161
"O=C(N[C@H]1CCN(C(=O)c2cnc(-c3ccncc3)nc2[O-])C1)C1CCC1
",0.743,0.868871734752,3.175599262527609
"FC(F)(F)Cn1cc(NCc2cnc(-c3ccsc3)s2)cn1
",4.2425,0.722306368871,2.8438090714724713
"Cc1cc(OCC(=O)Nc2c(C)cccc2C)cc(C)c1Cl
",4.5911800000000005,0.855682351804,1.9087456648790653
"CCCn1c2ccccc2c2cnn(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c(=O)c21
",4.0705,0.437745199223,2.394234050088244
"NC(=O)c1cccc(-c2cccc([C@@H]3CCC[NH+](Cc4ccccc4)C3)n2)c1
",2.81,0.718798533713,3.8071645540118384
"C[NH+](Cc1ccc(C#N)cc1)C1CCN(c2ccc(F)cc2)CC1
",2.38108,0.936748936555,3.4670549384545293
"CC(C)[C@H](Cc1ccc(F)cc1)Nc1c(C#N)c(=O)n(C)c(=O)n1C
",1.77398,0.902995454017,2.973386683674645
"C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCc2cccs2)o1
",3.7941,0.824341069889,3.147822148080201
"CC(C)CNC(=O)NC(=O)[C@H](C)[NH2+]CC1(c2cccc(Cl)c2)CCOCC1
",1.8219,0.6614092795440001,3.6479761096804575
"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CS
",-2.6479,0.285407731233,4.085352336642326
"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H]1CCC[C@@H]1c1ccc(F)cc1
",2.46022,0.9450937914,4.338868991735628
"COc1ccc(CCC(=O)Nc2ccc3c(c2)CCC3)cc1
",3.7552,0.885267369505,1.7040485975713722
"C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1
",2.8536,0.904886012975,2.627437532695588
"CN(C)C(=O)CN(Cc1cccc2c1OCCCO2)CC(F)(F)F
",2.3004,0.8218654250409999,2.631230006787222
"CCOc1cc(CNC(=O)NCc2csc3ccccc23)ccn1
",3.6944,0.6986963053640001,2.243634562231776
"O=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCO2
",2.4832,0.580270861479,3.965261281988541
"O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1
",4.6043,0.834776930545,1.570715878480602
"Cc1ccccc1[C@@H](NC(=O)NNC(=O)[C@@H]1Cc2ccccc2O1)C(C)C
",3.02622,0.719008472625,3.1054780635146386
"CC[NH+](Cc1ccccn1)CC(C)(C)CS
",1.4424,0.725995293675,4.402675672141816
"O=S(=O)(N1CCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
",2.1883,0.831784743524,1.9564418708759332
"O=C(NCCOc1ncccc1Cl)c1ccccc1C(F)(F)F
",3.5626,0.8233429609909999,2.113990253743065
"Cc1cc(C(=O)N(C)[C@H]2CCSC2)sc1Br
",3.39652,0.815860608835,3.365828469344613
"CCCC[NH+]1CCC(NC(=O)N(C)[C@@H](C)Cc2ccsc2)CC1
",2.1679,0.787964602902,4.242598820224553
"Cc1cc([C@H]2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)on1
",2.41702,0.626259273223,2.7892438054316546
"CCOCc1cccc(NC(=O)C(=O)N2CCC(C(C)C)CC2)c1
",3.0562,0.833436378221,2.2112725284446686
"Cc1ccc(-c2cc(C(=O)Nc3cnc(-c4cccc(O)c4)nc3)on2)cc1
",4.06492,0.539434956814,2.276949425004542
"CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
",4.33282,0.605384526685,2.3380058049793067
"Cc1ccc2c(CC(=O)N[C@H](CO)c3ccccc3F)coc2c1
",3.27262,0.743248212843,2.6956734314704622
"O=C(CCCSc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
",4.2449,0.341240052069,1.922393500784484
"CC(C)(C)CC(=O)NNC(=O)N[C@@H]1C=C[C@H](CO)C1
",0.69,0.456537590436,3.7357408165752712
"O=C(/C=C/c1cccc(F)c1)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
",3.0672,0.8000178477709999,2.2945596349938064
"Cc1nc(C(=O)N(C)Cc2ccc3c(c2)OCO3)c[nH]1
",1.71902,0.931423905825,2.6494453500473067
"Cc1ccccc1N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OS(C)(=O)=O)SC1=S
",5.04602,0.33699352143100003,2.5800929697638773
"O=S(=O)(c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1)C(F)F
",3.2564,0.800634211336,2.5979506234556986
"C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1
",1.9915,0.641729999569,3.12350579584548
"Brc1ccccc1N1CCCC1
",3.0493,0.702718368114,1.6503393636056405
"CC(=O)N1CC2(CCN(C(=O)COCc3ccccc3)CC2)C[C@H]1C(=O)[O-]
",0.1827,0.753214808309,3.6642039660249166
"Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1
",1.0964200000000002,0.839861744491,5.061612857045927
"C=C(C)CSc1nc2cc(Cl)ccc2o1
",4.1494,0.571660741867,2.356432019902817
"Nc1cc(Cl)c([N+](=O)[O-])cc1COc1ccccc1
",3.4094,0.517314767197,2.0205815995477394
"Cc1ccc2sc(N[C@@H]3CCC[C@@H](C)C3)nc2c1
",4.59532,0.8158492534139999,2.8924235538286087
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)Nc1ccc(F)cc1
",3.068,0.866095334358,2.907154081276748
"Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
",4.34192,0.668412976774,3.785240435812964
"COc1ccc2cc(/C=C(/C=O)C(C)C)ccc2c1
",4.0867,0.583979229891,2.4072707142066663
"CC(=O)c1ccc(S(=O)(=O)N(C)C(=O)c2cc(C#N)cs2)cc1
",2.28328,0.791479803747,2.58354696900361
"CN(c1ccccc1)C1CCN(CN2C(=O)N[C@@](C)(C3CC3)C2=O)CC1
",2.2652,0.824280097259,2.9440752368846006
"CCCC[C@@H](NC(N)=O)C(=O)N(CC)[C@H]1CCCC[C@@H]1C
",2.6407,0.7550966522220001,3.363102393849833
"CCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N(CC)CC)cc21
",2.0102,0.815835296775,2.828330733925217
"O=[N+]([O-])c1ccc(O)c([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)c1
",4.8894,0.418312371732,3.510467452616066
"CN(CC[C@H]1CCCC[NH+]1C)C(=O)c1ccccc1Cn1cncn1
",0.8557,0.8602282841619999,4.116559511942329
"Cc1nccc(-c2cccc(-c3noc(C[NH+]4C[C@H]5CCCC[C@H]5C4)n3)c2)n1
",2.70692,0.754730527743,4.253140470560695
"CC(C)CN1C(=O)C2(CCCC2)N[C@@H]1c1cn(C)nc1C(C)C
",2.9427,0.919912752538,4.046200859867496
"CC[C@H](NC(=O)NCc1cccc(C(=O)NC)c1)c1cccc([N+](=O)[O-])c1
",2.9049,0.5092087029169999,2.5522136481419957
"Cc1ccc(-n2ccnc2)c(C(=O)NCc2cccc(OCC#N)c2)c1
",3.0131,0.735989288734,2.2718774894636606
"C#CCNC(=O)NC[C@@H]1CCC[NH+](C)C1
",-1.1565,0.5329126771029999,4.803511998965208
"CC[NH+](CC)C[C@H]1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)C1
",1.8805,0.827896818346,3.8391725679702904
"CC[NH+](Cc1ccc2c(c1)CC(C)(C)O2)[C@@H](C)CS(C)(=O)=O
",1.238,0.865674692173,4.354457350031974
"Cn1c(C(=O)N2CCO[C@@H]3CCC[C@H]32)cc(Cl)c1Cl
",2.7254,0.795352910299,3.37414049214942
"CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1ncn[nH]1
",3.4375,0.785295710694,2.9901468440466163
"Cc1ccc(-c2csc(NC(=O)CN3CSCC3=O)n2)cc1
",2.58992,0.931649730293,2.3068925879559874
"COCCCNC(=O)/C(C#N)=C\C1=Cc2cc(Cl)cc(Cl)c2OC1
",3.3718800000000004,0.466354349118,2.860865869432038
"Cc1ccncc1[C@H](F)C(=O)[O-]
",0.15052,0.647545915959,3.5813364592502728
"O=C([C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCc2ccc([N+](=O)[O-])cc2C1
",3.8482,0.5783665183560001,3.183964277828617
"C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O
",1.577,0.503833430438,3.1716408255219313
"CC[C@@H](NCCc1nc(C)no1)c1ccc(F)cc1F
",2.93962,0.876123177558,2.8288617234536524
"O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCNC1=O
",0.9107,0.909956920956,2.514013515815506
"COC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C
",1.87554,0.7836773356129999,2.162235913734632
"Cc1nc2c(c(C)c1CCC(=O)NCc1ccc(=O)[nH]c1)c(=O)[nH]n2C
",0.8157399999999999,0.638728391758,2.7926487202328905
"COc1ccc(N2CCN(S(=O)(=O)c3cc(NC(C)=O)ccc3OC)CC2)cc1
",2.1731,0.774651832487,1.9635811608374656
"COC(=O)C1=NC2=CC=C3OC(=O)C=C[C@H]3[C@@H]2C1
",1.1309,0.657814762534,4.629303679133168
"COC(=O)[C@]1(N)CC[C@@H](N2CCn3cc[nH+]c3C2)C1
",-0.4592,0.76270243523,4.802837347495331
"O=C(CSc1cccc2cccnc12)Nc1cccc(C(F)(F)F)c1
",4.9844,0.637517919178,2.043380380271984
"COc1ccc(Cl)c(NNC(=O)c2cccc(NC(C)=O)c2)c1
",3.0639,0.726014112104,1.8939705422046045
"Cc1cnc([C@H](C)NC(=O)NC[C@H](O)COc2ccc(F)cc2)s1
",2.39072,0.7139615454960001,3.064227101569712
"Cn1cccc(NC(=O)C(=O)N[C@H](c2ccccc2)c2ccco2)c1=O
",1.8226,0.706175774219,2.7578485686990266
"C[NH2+][C@H](c1cc(OC)ccc1OC)[C@H](C)c1ccncc1
",2.1368,0.8884474450929999,3.594531459431233
"O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NNC(=O)c1ccc(Cl)cc1
",1.4685,0.502475967412,2.776755572945957
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",1.6788,0.621958947316,4.343393378409849
"COCc1ccccc1NC(=O)NC[C@@H](c1ccc(C)cc1)N1CCOCC1
",3.3364199999999995,0.7557530108589999,2.5732883933598
"O=[N+]([O-])c1cccc(OS(=O)(=O)c2cc(F)cc(F)c2)c1
",2.6407,0.4899115809699999,2.191457385614356
"COc1ccc(CCCNC(=O)[C@@H]2CN(C)CCO2)cc1OC
",1.0832,0.7716136070280001,2.623778938567749
"CC[C@@H](C)[NH+](C)CC[C@@H](C)[NH3+]
",-0.6799,0.5573431549769999,6.212611423190893
"NS(=O)(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/N=C/c4ccco4)NC3=O)o2)cc1
",2.781,0.351541808798,3.0915734960655623
"COc1cc2c(cc1OC)CN(C(=O)CC[C@@H](C)O)CC2
",1.7495,0.905047564319,2.591990457929777
"C[C@@H](NC[C@H](c1ccccc1)C(C)(C)CO)c1cc(F)ccc1F
",4.4177,0.752450586235,3.161753841993466
"COc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC
",2.2332,0.7429393767300001,2.270682005407412
"C=CCN(CC=C)C(=O)c1csc(Br)c1
",3.3248,0.7466233909919999,2.7635575090478195
"COc1ccc(C[S@@](=O)[C@H](C)C(=O)NC2CCCC2)c(Cl)c1
",3.0446,0.853525086656,3.0937348801151163
"CCn1/c(=N/C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cccc(OC)c21
",3.2595,0.576948786324,2.8979695367595184
"c1ccc(-n2ncc(CNCCc3ccccn3)n2)cc1
",1.9946,0.704782540353,2.2297776863662357
"CC[C@H](NC(=O)C=C(C)C)c1ccccc1OC
",3.2287,0.7985263253229999,2.5587759537401595
"COc1cc(OC)cc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)c1
",2.8395,0.5893869439399999,2.2579408779959955
"Cc1nnc(-c2cccc(C(=O)NC(C)(C)c3cccc(F)c3)c2)o1
",3.84922,0.75903845831,2.2732307966162018
"CC[C@H](C)Nc1ccc(N)c(OC(C)C)n1
",2.6614,0.8022700764730001,2.8302705087006075
"O=C1N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1(F)F
",5.082,0.517517075558,2.8416558749093777
"Cc1cc(Sc2nnc(/N=C\N(C)C)s2)c2ccccc2n1
",3.76732,0.522692987141,2.7972750055384044
"C[C@H]1C[NH+]2CCC[C@@H]2CN1CCc1cccc(N)c1
",0.5627,0.7939504405589999,4.636853966482116
"Cc1ccc(O[C@H](C)CNC(=O)c2ccccn2)cc1
",2.58732,0.905886573663,2.2823136031529003
"COc1ccc(C[NH+]2CCN(CCNC(=O)c3ccccc3F)CC2)cc1O
",0.6704,0.6641153967979999,3.1312190831242024
"COc1ccc(CCNC(=O)CS(=O)(=O)c2nccs2)cc1
",1.2843,0.830066698621,2.3085985432909766
"COc1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC
",3.458,0.7560166170300001,1.906448016036565
"O=C(NC1CCCCC1)C1CCN(C(=O)c2cc3cnsc3s2)CC1
",3.6589,0.8641500944730001,2.7349591392324917
"O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1[nH+]cccc1[O-]
",0.8803,0.444329336113,5.372254118732302
"COC(=O)[C@@]1(F)CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
",1.492,0.844204522008,3.569049437299787
"C[C@H](NC(=O)[C@H]1CCCN(c2nc3c(F)cccc3s2)C1)c1ccccc1
",4.5292,0.6884029714579999,2.8522388234025247
"CC[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(C(=O)N(CC)CC)cc1
",-0.0996,0.6537933463260001,3.991045457537038
"Cc1nc2sc([C@H](c3cccs3)N3CCN(c4cccc(Cl)c4)CC3)c([O-])n2n1
",3.79932,0.464293586507,3.390100959473552
"Cc1cc(NC(=O)[C@H](C)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)no1
",2.14152,0.795843832898,3.1855628076546716
"CCCCN(CC)C(=O)NC[C@@H]1COc2ccccc2O1
",2.658,0.873437349537,2.6684374605822967
"CC[C@@H](CCO)C[NH2+][C@H]1CCc2cc(N)ccc21
",1.2281,0.671952227272,4.308629470988372
"C[C@@H]1CCCN(C(=O)Nc2cccc(-c3ncon3)c2)[C@@H]1CO
",2.3613,0.907498133553,3.3784314403479123
"NC(=O)[C@@H]1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)C1
",2.4221,0.8887826140330001,2.742670033526595
"O=C(Cn1c(=O)cnc2ccccc21)N[C@H]1CCCc2ccccc21
",2.5903,0.799092122437,2.561680966737729
"O=C1[C@@H]([NH2+]CC2(c3ccccc3)CCOCC2)CCN1c1ccccc1
",2.1037,0.90032986445,3.4775311617816222
"Cc1cc(NC(=O)C(=O)N[C@H]2CCc3ccccc32)n(C)n1
",1.47072,0.832559212112,2.7330961551532624
"C[C@@H]1CCC[C@@H](C)C1NC(=O)Cc1csc(-c2cccnc2)n1
",3.6885,0.904996058926,3.176531440347913
"CCC(=O)c1ccc(OCC(=O)NC[C@@H]2COc3ccccc3O2)cc1
",2.6143,0.77076889386,2.519135637306096
"O=C(/C=C/c1ccco1)NC(=S)N1CCCCCC1
",2.5699,0.66540973838,2.3365395728951466
"Cc1cnc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cn1
",2.73372,0.743513218661,1.9739966835886804
"COc1ccc(Nc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC
",4.538119999999998,0.5110186693559999,2.2267813908165093
"N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H]1CCc2cc(F)ccc21
",5.26588,0.638982716977,2.7417977950692016
"CC[C@H](CO)[NH+]1CCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1
",0.20162,0.485330431744,4.095058052336606
"CCN1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)CC1=O
",2.2414,0.8463632012700001,3.4015116490782846
"C[NH+](C)CCCNS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)NC2=O
",-0.4637,0.496891062692,3.251542206076307
"O=C(CSCC(F)(F)F)NCc1cc[nH+]c(N2CCCCCC2)c1
",2.7928,0.8412956902300001,3.3764309940352675
"Cc1cc(C[C@@H](C)NC(=O)c2cc(C(C)C)on2)[nH]n1
",2.19052,0.879052385354,3.3517696355415647
"CC[C@@H](NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)[O-]
",0.60564,0.781967501417,3.150654651527689
"CC(C)c1nc(CN2CCN(C(=O)c3ccc(O)cc3)CC2)no1
",1.8566,0.927173924211,2.1857717180171683
"CC1(C)[C@@H]2CC=C(/C=N/NC(=O)C(N)=O)[C@H]1C2
",0.5661,0.424284931175,4.3852756082883175
"O=C1[C@H](N2CCOC3(CCCC3)C2)CCN1C1CC1
",1.3947,0.7634578733570001,3.732073267181416
"CC[C@H](C)NC(=O)C1[C@H]2CCC[C@@H]12
",1.9472,0.71207410695,3.3938636021663906
"O=C([C@@H]1CCC[NH+]1Cc1ccc(OC(F)(F)F)cc1)N1CCOCC1
",0.9913,0.8845104171179999,4.07327936568014
"O[C@@]1([C@H]2CCCc3cccnc32)CCc2ccccc21
",3.3355,0.841922952277,3.264947311052822
"CN(Cc1ccccc1OC(F)(F)F)[C@@H](C(N)=O)c1ccc(F)cc1
",3.3827,0.79188529654,2.648949782209124
"COc1cc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)nc2)cc(OC)c1OC
",3.50092,0.583700084158,2.1961192671086565
"O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc2c(c1)OCO2
",3.2161,0.607507475014,2.3774327695295163
"Cc1c(F)cccc1NC(=O)NCCCc1nc2ccccc2[nH]1
",3.76472,0.60637450011,2.074086315695704
"Cc1ccn2c([C@@H]([NH3+])Cc3ccc(O)c(O)c3)nnc2c1
",0.97462,0.633512586596,3.490113053802636
"c1cc2c(cc1[C@H]1OCC[C@H]1C[NH2+]C1CC1)CCO2
",1.4249,0.897620567493,4.2715154610484465
"CCC[C@H](CCO)CNc1ccc(Cl)c(C#N)n1
",2.81728,0.7917756140919999,3.1956738815266568
"C#CCN1CCN(CC(=O)N(C2CCC(C)CC2)C2CC2)CC1
",1.8069,0.728740791282,2.5489319623229463
"C[C@@H]1CCC[C@H](CNC(=O)c2nccnc2C(N)=O)C1
",1.1316,0.871963181849,3.14137956566262
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C=C1CCCCC1
",3.1353,0.810334639727,2.52854272023289
"CCN[C@H](c1cccc(Cl)c1)[C@H]1C[NH+]2CCN1CC2
",0.5733,0.857099256661,5.2150124181328135
"CCCNC(=O)NCCc1cccc2ccccc12
",3.0915,0.837192441723,1.7138201323357052
"Cc1nn(CC(C)C)c(C)c1CC(=O)Oc1ccc2ccc(=O)oc2c1
",3.4104400000000004,0.390655950882,2.457800643309815
"O=C(N[C@H]1C[C@@H]1c1ccccc1F)c1cccc(OCC(F)F)n1
",3.1505,0.8694669091760001,3.217081011882401
"O=C(NCCCc1ccccc1)c1cccnc1Cl
",3.0976,0.663970663336,1.6828550973706695
"C[C@H](NC(=O)N(CCC(F)(F)F)CC1CC1)c1cnn(C)c1
",2.8551,0.870208516259,3.115510913112635
"COc1ccc2c(C(=O)C[NH+]3CCSCC3)c[nH]c2c1
",0.9909,0.837749685809,3.6841203046752566
"CSCC[C@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
",-0.7232,0.741472627118,3.6440952805651294
"COc1cc(CN2CCC[C@@H](c3nnc4n3CCC4)C2)ccc1OC(C)C
",3.3997,0.764499975431,2.835672819739628
"CCCCCNC(=O)CSc1nc2cc(C)ccc2o1
",3.53472,0.6116012025990001,2.065297981626255
"CCCc1nc(C)c(C(=O)N[C@H]2CCCC[C@@H]2C(=O)OC)s1
",2.8656200000000003,0.839322873846,3.1062440856636666
"CC1=c2cc(C(=O)NCC[NH+]3CCCCCC3)ccc2=[NH+][C@H]1C
",-1.8518,0.637349033299,4.879666620116969
"Cc1ccc(C[C@@H](Br)c2cc(F)ccc2F)nc1
",4.34692,0.73586386869,2.7478892661420424
"CC[C@@H](NC(=O)C1C[C@H](C)O[C@H](C)C1)[C@@H]1CN(Cc2ccccc2)CCO1
",2.9858,0.823324018419,3.7762748459856033
"C[C@H](CNC(=O)C1(O)Cc2ccccc2C1)Oc1ccccc1F
",2.2391,0.886544563628,2.9217118930089256
"CC[NH2+][C@@H]1CCCCCC[C@H]1OC(C)C
",2.0861,0.764840750783,4.21543947149268
"Cc1cccc(CS(=O)(=O)c2nnc(NC(=O)Cc3cccc4ccccc34)s2)c1
",4.15482,0.440084400799,2.3033699182480305
"COCc1cccc(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1
",1.3943,0.859094618441,3.24929014518227
"CC[C@@H](C)c1ccccc1O[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C
",4.82272,0.5443686071130001,2.7781523101914267
"O=C(CCCn1ccnn1)N1CCC[C@@H](c2ccccc2)CC1
",2.8546,0.846542762659,2.6349258755674008
"CCCc1nn(-c2ccccc2)c(O)c1/C=C1\NC(=O)N(Cc2cccc(F)c2F)C1=O
",3.9015,0.436583063633,2.7557417423959367
"C/C=C/S(=O)(=O)Cc1ccccc1
",2.135,0.744540114948,2.3046397500088265
"CS/C(=C(/C#N)S(=O)(=O)c1ccc(C)cc1)N1CC[C@@H]([NH3+])C1
",1.1406,0.842388902688,3.9819510434907306
"Cn1nc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)ccc1=O
",2.2045,0.786319330387,2.251258826228272
"CCc1noc(CC)c1CNc1cccc(F)c1C#N
",3.42228,0.887703298942,2.700372388798032
"Cc1ccc(-c2nc(CNS(=O)(=O)CC3CCCCC3)co2)cc1
",3.64972,0.8418583362450001,2.3584542086722937
"CCN1CCN(C(=O)[C@@H](C)n2c3ccccc3c3cnn(C)c(=O)c32)CC1
",1.6133,0.7117701858419999,2.9259565631217526
"O=C([O-])C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1cccc(Br)c1
",2.8543,0.641910387103,2.994790166360618
"CCN(C(=O)NCC(=O)[O-])C1CCCCC1
",0.1005,0.7598720655060001,2.778074349474206
"COc1ncccc1C(=O)OCCc1cn[nH]c1
",1.2128,0.8132399711630001,2.39227104729369
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc([N+](=O)[O-])c(Cl)c3)c12
",3.96802,0.52162107151,2.4230561073681667
"COc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c(Br)cc1O
",3.8922,0.8090194892839999,2.9501592962641414
"CC[NH+](CCCc1nc2ccccc2o1)C[C@H]1CCCO1
",1.8442,0.850922201836,4.080084960713984
"CC(C)c1cc(C(=O)N(C)Cc2ccc(C#N)cc2)n(C)n1
",2.68738,0.8674494065039999,2.3465079725713736
"COc1ccc(NC(=O)NCCC(=O)Nc2ccccc2N2CCCC2=O)cc1
",2.9723,0.663330146229,1.991288276479521
"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1
",0.4836,0.7081031613169999,3.2027099095137888
"Cc1[nH]c(=S)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccc(F)cc1F
",2.82911,0.718580741442,2.9214331530158866
"Cc1ccc(N2C(=O)CCC2=O)cc1NC(=O)CCC(F)(F)F
",2.92942,0.8566796292659999,2.256878234512296
"COc1cc(F)c(NCC(=O)Nc2cc(C)nn2C)cc1OC
",1.93542,0.854583939203,2.2057793334133926
"O=C([O-])COc1ccc(/C=C2/SC([N-]c3ccccc3Br)=NC2=O)cc1
",3.2535,0.667075737464,3.536230321064492
"Cc1ccccc1COC1CCN(C(=O)c2cccc3[nH]ccc23)CC1
",4.29772,0.732544057925,2.1639023639575883
"CCn1cc[nH+]c1CN1CCC([C@H]2CC[NH+](CCc3ccccc3)C2)CC1
",1.6816,0.797334735255,4.769667699142169
"CC[C@@H](CSC)[NH+](C)Cc1ccc(C#N)cc1OC
",1.72318,0.832070325563,4.310141095029846
"CC1CC[NH+]([C@H](C)CNC(=O)Cn2nnc(-c3ccccc3)n2)CC1
",0.1596,0.803455685927,3.798211999403693
"COCc1cc(C[NH+](C)C2CCCCC2)c(O)c2ncccc12
",2.4342,0.8905629358409999,3.8687148718652207
"COC1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1
",1.5514,0.675630829472,2.1756534177690607
"Cc1ccc(C)c(OCC(=O)c2ccc(Br)cc2)c1
",4.32764,0.751628054471,1.6904109173996993
"CC[C@H](C)NC(=O)CCNC(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",1.1196,0.7940364135860001,3.0246593238184087
"CC[C@H]1c2ccsc2CCN1C(=O)CC[C@H](C)O
",2.7449,0.906176943815,3.235067932526832
"Fc1cccc(-n2ccc(C[NH+]3CCC[C@@H](Cn4cncn4)C3)n2)c1
",1.098,0.7660183141329999,4.298603119010936
"CC(C)=CCS(=O)(=O)Cc1csc(CCC(C)C)n1
",3.6127,0.704344490606,2.9581032421670503
"CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)c1
",4.4264199999999985,0.296628665724,2.6426203335551417
"CCCCC(=O)NNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3
",2.4796,0.79567734573,2.852700734504402
"COc1ccc(Cl)cc1N1C[C@@H](C(=O)N(C)OC)CC1=O
",1.7213,0.800553926487,2.7154228047118507
"C[C@H](CO)NC(=O)NC[C@@H]1CCCO1
",-0.1546,0.6121724171280001,2.9031206661915534
"Cc1nc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2cc[nH]c2n1
",1.6348200000000002,0.893652939398,2.761308530370284
"COc1ccc(-n2nc(C(=O)Nc3cc(C4CC4)nc(C)n3)cc2C)cc1
",3.41744,0.735756910389,2.3669603747934875
"CCn1cc(C(=O)NNc2ccccc2)c(=O)c2cc(F)ccc21
",2.9174,0.718856621374,2.1065676456189792
"C[C@H](NC(=O)N[C@H](C)C[NH+]1CCCCC1)[C@@H]1CCCO1
",0.3104,0.696227126963,4.729828010104648
"[NH3+]CCc1cn(Cc2cc(Cl)ccc2Cl)cn1
",2.0226,0.912546002742,3.0612204279944013
"NC(=O)c1cn[nH]c1NC(=O)Cc1cccc2ccccc12
",1.843,0.6885546420090001,2.2629563242197217
"CC(C)N(CC(N)=O)C(=O)c1cccc(OCc2ccccc2)c1
",2.6015,0.847459600539,1.8856605881461608
"O=S1(=O)CC[C@@H](CC2[NH+]=c3ccccc3=[NH+]2)C1
",-3.7485,0.568305066335,4.9159570938902135
"COCc1cccc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)c1
",2.9398,0.638857454164,2.5219768420775903
"COCC(=O)NCc1cc2n(n1)CCC[NH+](C1CCCCC1)C2
",0.267,0.837688632028,4.18891907810674
"CCOc1ccccc1C1=C[C@@H](C(=O)N/N=C/c2ccc(F)cc2)N=N1
",3.55,0.622368517384,3.2277374834599435
"C[C@H]1CCC[C@H](C)[NH+]1CC1(CS)CCCC1
",2.3224,0.7012419608820001,4.960562520344787
"Cn1ccc2c(C(=O)N3CCC[C@H](c4nc[nH]n4)C3)cccc21
",2.3162,0.790869398573,3.272510352503984
"Cc1csc([C@H]([NH2+][C@@H](C)c2nc3cc(Cl)ccc3n2C)C2CC2)n1
",3.76732,0.729359284982,4.055489788136875
"Cc1cc2c(N3CCC[C@H]3CNC(=O)OC(C)(C)C)ncnc2s1
",3.4932199999999995,0.8989396330830001,3.0360075167004226
"O[C@@H]1CCCC[C@@H]1[NH2+]Cc1cc(Cl)c2c(c1)OCCO2
",1.4781,0.897323705844,4.102675994234047
"N#CCOc1cccc(CC(=O)Nc2ccc(O)c(C(F)(F)F)c2)c1
",3.4945800000000005,0.7907992428239999,2.2112004000562404
"O=C([O-])[C@H]1CC=CC[C@H]1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",1.3672,0.8438411988719999,3.639263153973532
"CC[C@H](NC(=O)N[C@H](c1nc(C)cs1)C1CC1)c1c(C)nn(C)c1C
",3.70346,0.800896776265,3.561126367145949
"CCOC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C
",4.0928,0.750078559625,3.6767602383884608
"CCCCOc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",3.1149,0.7723292946629999,2.5894414985446623
"CC(C)(C)[C@H](NC(=O)COc1ccc(F)c(Cl)c1)C(N)=O
",1.8741,0.8753739672059999,2.58964403400887
"CC(C)[C@@H](O)c1ccn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c1
",1.8491,0.907923882516,3.5886293253476538
"CC(C)c1cc(C[NH2+][C@@H](c2cccnc2)C(C)C)on1
",2.6537,0.877531078197,3.9283699652118944
"CCc1oc2ccccc2c1C[NH+]1CC[C@@]2(CCOC2)C1
",2.1905,0.93895403454,4.907974632129621
"CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C(C)C)s1
",3.2427,0.773007954069,2.263323186435372
"CC[NH2+][C@H](Cc1ccccn1)[C@H]1CCOC2(CCC2)C1
",1.9253,0.896741360276,4.661254661970382
"CC[NH2+]C[C@H]1CCCO[C@H]1c1ccc(Br)c(C)c1
",2.80852,0.902799315022,4.070377887277963
"CC[C@@H](N[C@H](C)c1ccc(F)cn1)c1nccs1
",3.4791,0.8793262150839999,3.311440330716877
"CCCc1cc(NC(=O)C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)n(C)n1
",-0.4093,0.7631807273219999,4.350720490293992
"CC(=O)CCc1ccc(OC(=O)[C@@H](C)c2cccc(F)c2)cc1
",4.0564,0.574613509792,2.441157988123962
"Cc1ccccc1CC(=O)Nc1ccccc1-n1ccnc1
",3.36192,0.785732068191,1.9465683091098336
"Cc1ccc(-n2nc(C)c3c4c(cnc32)C(=O)N(c2ccc(OC(F)(F)F)cc2)C4=O)cc1C
",5.04496,0.379171564324,2.5966699631267804
"C1CC[C@H](CCO[C@@H]2CCOC3(CCOCC3)C2)[NH2+]C1
",1.2372,0.8545602144760001,5.122306757461097
"Clc1cc(CSc2nnc(C3=c4ccccc4=[NH+]C3)n2C2CC2)cc2c1OCCO2
",1.2427,0.613192570146,3.460011270500429
"COc1cc(OC)cc(-n2nnnc2C[NH+](C)CC2CCC2)c1
",0.4943,0.8212204736290001,3.734785802473074
"O=C(C[NH+]1CCN(CC(=O)N2CCOCC2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
",-0.7161,0.589715771341,3.448108610265998
"COc1cc(CN(C)C(=O)CSC(C)(C)C)ccc1SC
",3.9072,0.7165620991349999,2.436501038014587
"O=C(NC[C@H]1CCCO1)NNC(=O)c1cccc(-c2ccoc2)c1
",2.0696,0.752072590136,2.7790316990852015
"Cc1c([C@@H](C)[NH2+][C@@H]2CCc3ccccc3C2)cnn1C
",1.91042,0.913603262359,3.9777241723716994
"Cc1cc(NC(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)ncc1Br
",1.64732,0.914659611977,3.497288162066216
"Cc1cc(C)c2c(c1)CCCN2C(=O)CCOC1CCOCC1
",3.16834,0.8438808785169999,2.533622989757051
"O=C(NCc1ccc(Br)s1)c1cccc(F)c1Cl
",4.2331,0.847826226728,2.133435733684223
"CC1=C(C(=O)NCCCc2ccccc2)C2(CCCCC2)OC1=O
",3.3116,0.654867603453,2.7845639685548638
"Cn1nc(C(=O)N2CCSCC2)cc1NC(=O)c1ccccc1
",1.8614,0.938758742917,2.239553758987819
"Cc1ccc([C@@H](C)NC(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)o1
",2.52252,0.715122193071,2.8188434139130507
"Cc1ccn2c(=O)c(C(=O)NCCC[NH+]3CCC[C@H](C)C3)cnc2c1
",0.43762,0.790609757254,4.221938303924993
"C[C@H](NC(=O)c1cc(NC(=O)c2cccs2)n(C)n1)c1ccccc1
",3.2249,0.727047091225,2.584484751299684
"CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
",0.0594,0.8643352749400001,2.116291425991914
"COCCc1ccc(OCC2(CS)CCOCC2)cc1
",2.9809,0.776190203255,2.5460333020227366
"CC[C@H](NC(=O)N1CCC(C)(C)C1)c1nc(C)cs1
",3.34412,0.906156387575,3.113595209710148
"Cc1cc(Cl)ccc1NC(=O)C[NH+](C)[C@@H](C)CS(C)(=O)=O
",0.53472,0.813652869468,3.878180182911143
"C#CCN/C(NCc1sccc1C)=[NH+]/CC
",-0.17458,0.398036959343,3.8948869368867935
"CNC(=O)c1cccc(CCNC(=O)Nc2ccc(F)c(C)c2)c1
",2.85792,0.783425131162,1.8793161564584453
"O=C(NN=C1CCC(c2ccccc2)CC1)c1ccc(-n2cnnn2)cc1
",3.1059,0.715390210345,2.4065567310687914
"CCOc1ccccc1[C@@H]1Nc2c(C(=O)NC)cccc2[C@H]2C=CC[C@H]21
",4.2714,0.778304555618,3.3530645543793014
"O=S(=O)(c1cccc2cnccc12)N1CCCc2cccc(F)c21
",3.5154,0.699550549776,2.37508364011042
"CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)NCC2(C)CCCC2)O1
",1.5017,0.8159642983550001,3.5455371499764032
"CNC(=O)c1ccc(NC(=O)N(C)[C@H]2CCC[C@@H](C)C2)c(Cl)c1
",3.742,0.856674030826,2.9332483234647952
"C[C@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C#N)C1
",5.4466800000000015,0.509594435231,4.2671533907107815
"COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
",2.6815,0.516786437588,1.946091953740856
"C[C@@H]1CC[C@H]([C@H](O)[C@@H]2CCO[C@]3(CCOC3)C2)C1
",2.3692,0.822563696028,4.798166086199869
"C[NH2+][C@@H](C)[C@H](C)CCc1ccccc1
",1.837,0.737782954825,3.5525052815761686
"CC(C)OC[C@H]([NH3+])[C@H]1CCOc2ccccc21
",1.5882,0.870263662992,3.74951043452932
"COc1cccc(CC(=O)N2CCc3ccc(N)cc32)c1
",2.4092,0.879702349976,2.002248235816785
"CC[C@H](CC#N)Nc1ccccc1F
",2.92988,0.7886116983820001,2.630480698031615
"CNS(=O)(=O)c1ccc(NCC(C)(C)C[C@@H](C)O)nc1
",1.1987,0.7122854121500001,3.0902507966446144
"Cc1ccc(-c2c[n+](-c3cccc(C(F)(F)F)c3)c3n2CCCCC3)cc1
",5.48542,0.511982828635,2.7298518359638955
"Cc1c(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)cccc1[N+](=O)[O-]
",4.14162,0.5158315118469999,2.1411995632255145
"CC[C@H](CCO)CNc1c(N)c[nH+]c2ccc(Br)cc12
",2.8191,0.752717730192,4.157301283893212
"Fc1ccc(-c2ccc(/C=N/c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
",5.2669,0.27711450863000003,2.8812197980495515
"CCn1c(CSCc2ccccc2)n[nH]c1=S
",3.39399,0.824697980932,2.3000634421231307
"C[C@H](CCC(=O)NC[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1
",3.3931,0.813343654763,2.914925315836633
"COc1ccc(C[NH+]2CCCN(C(=O)[C@H]3C[C@@H]3c3ccccc3C)CC2)cc1
",2.42452,0.8657567361299999,4.019480353168047
"c1ccc([C@H]2c3ccsc3CC[NH+]2Cc2cn3cccnc3n2)cc1
",2.5214,0.617058361587,4.2489754350192515
"COCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
",2.2247,0.863689236312,1.985415734512296
"CN(C(=O)N[C@H]1CCOC1)C1CC[NH2+]CC1
",-0.8575,0.67684348495,4.322347867337925
"CC(=O)c1cccc(NCC(=O)NC(N)=O)c1
",0.496,0.674402651096,1.9135849764893853
"CCCc1cc(C(=O)NCc2cc3cc(OC)ccc3[nH]2)n(C)n1
",2.7925,0.726984232174,2.4264158356642263
"CN(c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C1CCCCC1
",0.3695,0.8685411247229999,3.402618550596353
"CC(C)(C)c1ccc(CSc2ccnc(C(=O)[O-])c2)cc1
",3.0349,0.8053868231910001,2.544088978522355
"CCC1(CC)CC[NH+](CC[C@H](NC)c2ccccc2Br)C1
",3.1947,0.75748171239,4.456142411191337
"N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
",3.70368,0.724447429493,2.7927564173727646
"CC[C@H](C#N)[C@]1(O)CCC[C@H](C)CC1
",2.86748,0.6832167209569999,4.029692800405349
"Cc1nn(-c2ccc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nn2)c(C)c1C
",3.08076,0.710515536152,2.344223535000633
"COC(OC)[C@@H](C)NC(=O)c1ccc(Br)nc1
",1.5813,0.668519548599,2.9546164755023883
"Cn1ccc2ccc(NC(=O)N3CCC[C@@H]3C(=O)N3CCOCC3)cc21
",2.0334,0.899634059305,2.7916297911522503
"Cc1ncc([N+](=O)[O-])n1CC(=O)NN=C1CC[NH+](C)CC1
",-1.11958,0.57039215413,3.995719747753125
"CCCC[NH+]1CCC(NC(=O)N[C@@H](C)c2c(C)noc2C)CC1
",1.49904,0.7499646596430001,4.2459240938931915
"COCCN(CC(C)C)C(=O)NCc1cc(F)ccc1Br
",3.4022,0.792751625108,2.2479108269099037
"CC[C@H](NC(=O)Nc1c(F)cccc1F)c1ccccc1OC(F)F
",4.839,0.6961764142839999,2.6629155111093787
"[NH3+]C[C@@]1([C@@H](O)C(=O)[O-])CCOc2ccccc21
",-1.9404,0.678469383793,4.425888482810825
"CC(C)C(=O)Nc1ccc(CNC(=O)N[C@@H]2CCCc3ccccc32)cc1
",4.1579,0.715741684716,2.434198862927211
"O=C(CSc1nc2ccccc2s1)Nc1cc(Cl)ccc1O
",4.3861,0.5179723422079999,1.9843431374065383
"O=C(Nc1ccc(C(=O)[O-])c(O)c1)c1ccc(-c2ccc(Br)cc2)o1
",3.0305,0.692141627649,2.410948598814006
"C[C@@H](NC(=O)NCC(C)(C)c1ccncc1)c1nc(-c2ccc(Cl)cc2)no1
",4.123,0.6251120568330001,2.9009127577436584
"COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(C)cc2)S3)c(OC)c1
",5.07002,0.448835229168,2.370675144762428
"CCCn1ccc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21
",4.2778,0.5002038849279999,2.2735524233764832
"Cc1ccccc1-c1cc(NC(=O)CN2CCc3sccc3C2)n(C)n1
",3.45382,0.752958714879,2.3954774894636603
"O=C(Cc1ccc(-n2cnnn2)cc1)NCc1nc2ccc(F)cc2[nH]1
",1.5366,0.5731421527030001,2.3295715947268185
"CCNC(=O)CN(CC)C(=O)c1cn(Cc2cccnc2)nn1
",0.3196,0.812072801151,2.3638067552223543
"O=C(CCc1ccc(Cl)cc1Cl)OCc1ccccn1
",4.0644,0.75295939483,1.9204453500473075
"[NH3+]Cc1ccnc(-c2ccccc2Cl)n1
",1.5389,0.842689974546,2.726635086603558
"COc1cc([C@@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)ccc1O
",-0.211,0.579316990574,3.2400606008022947
"Cc1ccc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)cc1F
",3.12302,0.914391918457,1.97874422260198
"COc1ccccc1Oc1ncnc(N2CCCc3ccccc32)c1N
",3.944,0.74347851447,2.2550701777227715
"CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
",3.943,0.447025088423,2.6925586975986797
"CCN[C@H](Cc1c[nH+]ccc1N)C[NH+](C)C
",-1.252,0.596606071269,5.403374972841117
"O=C(c1ccc(Br)o1)N1CC[C@@H](OCc2cccnc2)C1
",2.8684,0.843631693044,2.7451335765974303
"NC(=O)c1ccc(CN2CCN(C(=O)CC3(O)CCCC3)CC2)cc1
",1.1249,0.848121995083,2.2400289176500987
"CN(Cc1ccccc1Cl)C(=O)c1cnn(Cc2ccccc2)c1
",3.857,0.685140154391,1.9631926702107536
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2cccc3cn[nH]c23)C1
",0.446,0.8755051715200001,4.1780507423517035
"CC(C)c1c([O-])[nH]c([C@@H]([NH3+])C2CC2)nc1=O
",-0.3401,0.759549365895,4.515352645168789
"O=C(Nc1ccccc1F)[C@@H]1CSCN1C(=O)Cc1cccc(Cl)c1
",3.5618,0.8631773442540001,2.590452248591127
"Cc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1N1CCCC1=O
",4.49762,0.696456555091,2.100679216275891
"C#Cc1cccc(NC(=O)NC[C@@H](C)C(=O)OC)c1
",1.5985,0.643595856299,2.6571540854497933
"Cc1nc(-c2ccccc2)sc1CNC(=O)NCC(C)(C)[NH+](C)C
",1.84082,0.7517448808920001,3.0905698669270816
"COc1ccc([C@H](CNC(=O)N2CCC[C@@H](c3nc(C)no3)C2)[NH+](C)C)cc1
",1.16142,0.785588198343,3.8420184737876486
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NC12CC3CC(CC(C3)C1)C2
",1.9587,0.8822775089399999,5.129651962955988
"O=C(C[NH+]1CCC[C@@H](CN2CCOCC2)C1)NOCc1ccccc1
",-0.1385,0.695139185803,4.006520374728192
"O=C([O-])C[C@@H](NC(=O)C1CCC1)c1ccc(Cl)cc1
",1.4374,0.896181702812,2.7753123694734625
"NC(=O)c1ccc(CSCc2ccc(C(=O)N3CCCC3)cc2)cc1
",3.4549,0.8455839546189999,1.8978916207920251
"CCc1cccc(NC(=O)c2csc3c2CCCC3)c1
",4.4416,0.848852643269,2.0474476256301646
"O=C1CCc2cc(OC(=O)c3ccc(OC(F)F)cc3)ccc2N1
",3.3919,0.674418793006,2.1590934374741817
"CCN(Cc1ccc(Cl)s1)C(=O)CCSc1nc(C)n[nH]1
",3.35892,0.7674578001119999,2.910767218867633
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CNC(=O)c1cccs1
",2.9390400000000003,0.7062859744259999,2.233239322161909
"CCN(C(=O)[C@H](C)Oc1cccc(C(C)=O)c1)c1ccccc1C
",4.01802,0.726808428048,2.5005030077765102
"CC(C)[C@H](Sc1nncn1C1CC1)C(=O)NC1CCCCC1
",3.1786,0.805486738135,3.0532996290986727
"Nc1ccccc1C(=O)[C@@H]1CCO[C@@]2(CCSC2)C1
",2.7538,0.663269354844,4.074468996503269
"COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)NCc2ccccc2C)C1
",2.06772,0.777502904004,2.8744147317225486
"Cc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3cccc(Cl)c3Cl)CC2)cc1
",2.71762,0.692203845412,3.0641349059090115
"C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CC[C@@H](C)[C@@H](O)C1
",3.1133,0.91362564687,3.2601888428522527
"COc1ccc(CN(C)C(=O)C[NH+]2CCCN(CC(F)(F)F)CC2)cc1F
",0.9456,0.743603182996,3.861655020283368
"COc1cccc([C@@H]([NH3+])CO)c1OCC[NH+](C)C
",-1.5062,0.588454665749,4.44559981559259
"C[C@H]1C[C@@H](NCCOc2ncc(Cl)cc2Cl)C[NH+]1C
",1.0323,0.809342856445,4.534807480138269
"CC(C)c1ccc(C(=O)[C@H]2CCC[C@H](S(C)(=O)=O)C2)cc1
",3.5961,0.778643657362,2.9512155601654677
"CC(=O)Nc1ccc(NC(=O)c2oc(COc3ccc(C=O)cc3)cc2C)cc1
",4.19022,0.56460275953,2.2047692367182226
"O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2cccc3ccccc23)CC1
",3.6245,0.652056298175,2.0051840831242025
"CC(C)CO[C@@H](C)c1noc(CSc2ncnc3ccsc23)n1
",4.1002,0.451301509999,3.3382666201169684
"Cc1ccc(-c2ncc3c(=O)n(CC(=O)NCc4cccc(Cl)c4)c(=O)n(C)c3n2)cc1
",2.43542,0.50411629493,2.277247896242089
"O=C(CCNC(=O)c1ccsc1)Oc1ccc2ccc(=O)oc2c1
",2.58,0.436052179498,2.312324442786005
"Cc1ccsc1-c1nn(CN(C)Cc2nccs2)c(=S)o1
",3.78851,0.642565406709,3.028839005047554
"O=C(Nc1cc(F)ccc1OCC(F)(F)F)c1c(F)cccc1F
",4.2973,0.801817087907,2.082436117599485
"NC(=O)CSc1nnc(NC(=O)CCn2cnnn2)s1
",-0.8692,0.519602750163,2.594643730614109
"C[NH+](C)CCN(Cc1cccnc1)C(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",1.5624,0.819227619992,5.239825265760546
"CC[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)CCO1
",0.9084,0.829887776598,4.568122273543697
"CC(C)c1ccccc1NC(=O)C(C)(C)CCl
",4.0135,0.7786086309520001,2.102041966455941
"CC(=O)Nc1ccc(C(C)=O)cc1OCc1ccc(Br)cc1
",4.1891,0.779971588145,1.7957215917390883
"CCCCNC(=S)C(=O)Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
",3.7754,0.306629659655,2.6592436204321697
"CN(CC(=O)N1CCOCC1)C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
",3.486,0.629834339476,2.193049882469854
"CC(C)(NC(=O)c1scnc1C1CC1)c1cn(-c2ccccc2)nn1
",3.2663,0.751351420085,2.8894076825471733
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1
",0.81124,0.641728510894,3.5396441366245828
"Cc1cc(C)n([C@@H](C)C(=O)N2CCOC[C@H]2CC(C)C)n1
",2.3344400000000003,0.856816618192,3.3535726451857104
"Nc1ccc(SCc2cccc3ccccc23)c(Cl)c1
",5.3677,0.502642453472,1.9391969625001904
"CC[NH2+][C@@H](Cc1ccc(F)c(Br)c1)[C@@H]1C[NH+](C)CCN1C
",-0.0887,0.777002395029,5.303180531501656
"CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2ccccc2C(F)(F)F)n1
",3.748580000000001,0.809082110341,3.480084727066941
"Cc1cc(F)cc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)c1
",3.3604199999999995,0.896907533612,3.0792895063291312
"COc1cc(C#N)ccc1Oc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1
",3.32202,0.6866263809379999,2.293565413646439
"C[C@@H]1CCCC[C@H]1[NH2+]CC1CCC(C(N)=O)CC1
",1.4202,0.789987666559,4.10574802302457
"Cc1ccc(-c2csc3ncn(CCC(=O)Nc4[nH+]cccc4O)c(=O)c23)cc1
",2.98192,0.526017973924,3.168920343207973
"CCCC[NH2+][C@@H](c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1
",2.8212,0.772362424768,3.4918981126716138
"CN(Cc1ccccc1)c1[nH+]cccc1CNC(=O)c1ccncc1F
",2.6012,0.740553305411,3.000620874079045
"COCC[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C
",2.6368,0.815529565481,2.8969891632960625
"CCOc1cc2c(cc1NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1)O[C@H](C)C2
",3.9897,0.66949529447,3.125901237603707
"COC(=O)c1cn([C@H]2CCCC[C@H]2OC(=O)c2ccc(Cl)cc2)nn1
",3.0588,0.767108181442,3.055509051487292
"CN(C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1
",4.3589,0.4421216109740001,2.7638952094348848
"Cc1cccc(N2CCN([C@@H](C)C(=O)Nc3c(C)cccc3C)CC2)c1C
",4.06948,0.8543967975139999,2.4044216481419958
"Cc1cc([C@H]2N=N[C@@H](SCC(=O)Nc3nc(-c4ccccc4)cs3)O2)no1
",4.24302,0.635917470831,3.8408549045949445
"Cc1ccccc1NC(=O)C(=O)NCc1ccnc(OC2CCC2)c1
",2.57622,0.8187237901700001,2.132853836393327
"CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1
",2.5682,0.8367002917540001,1.794600590281526
"CCc1nnc(SCc2nc(-c3ccc(OC)c(OC)c3)oc2C)c2cc3sccc3n12
",5.7793199999999985,0.276479151207,2.8197557223290466
"COc1ccc(OCC(=O)NCc2cc(-c3cccs3)on2)cc1
",3.1069,0.703717821568,2.0899145622317756
"CCOC(=O)C1CCN(C(=O)c2cn(-c3ccc(F)cc3)nc2-c2ccc(C)cc2)CC1
",4.40212,0.533642814028,2.1758288598938247
"COc1ccccc1CN(C(=O)c1cnn(C(C)C)c1C)C1CC1
",3.58582,0.794309406465,2.3177279088851237
"C[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)c(Cl)c1
",4.4697,0.63887258788,2.5662773278492583
"C[C@@H](Sc1nnc2c(n1)[C@]1(C)CC[C@H]2C1(C)C)C(=O)c1ccc2c(c1)CC(=O)N2
",3.9046,0.5898193097,4.604717586988877
"COc1ccc(C2=C[C@H](C(=O)N3CCN(C(=O)C4CCCCC4)CC3)N=N2)cc1
",3.1216,0.774489077479,3.1221960144186065
"COc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1ncoc1C(C)C
",2.1134,0.803611175625,3.852107902881405
"Cn1/c(=N/C(=O)CCS(=O)(=O)C2CCCC2)[nH]c2cc(Cl)ccc21
",2.3346,0.898192550457,3.0838674767799152
"C[C@H](CCc1ccccc1)NC(=O)N1CCC(CC(N)=O)CC1
",2.3047,0.845866541006,2.4767476959642
"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnnn1C1CCCC1)CC2
",4.0718,0.455079046026,2.9271037437619563
"CCc1nnc(NC(=O)c2noc3c2COc2ccc(C)cc2-3)s1
",3.20862,0.773979354774,2.6283458474682786
"COc1ccc(CC(=O)N/N=C\c2cccs2)cc1OC
",2.4581,0.658199240759,2.0502459281244767
"Cc1ccc(NC(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1
",4.965,0.616452190566,2.230519637133794
"CCOc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1F
",5.043,0.608579286405,3.2089123306172365
"C[C@@H](CC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1)n1cccc1
",3.1125,0.901052172809,3.2656484326968807
"CC(C)(CNC(=O)Cn1cnnn1)c1ccccc1
",0.7671,0.874696931424,2.2782309948065684
"Cc1ccc(CCN(Cc2cncs2)CC(F)(F)F)cc1
",4.05852,0.7699261244589999,2.467725497876758
"C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O
",4.1439,0.361786829353,2.4823568889884964
"COc1ccc(-c2nc(COc3ccc(C#N)cc3OC)cs2)cc1
",4.27798,0.63537513031,2.031755082330488
"O=C(c1cccnc1)N1CCc2c(ncnc2NCCC[C@H]2CCOC2)C1
",2.2987,0.7906887881720001,3.0777248019881505
"Cc1cnn(-c2ccccc2)c1NC(=O)[C@@H]1C[C@@H]1C
",2.77522,0.910989378372,2.8907007243700296
"Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N(C)[C@@H]1CCc2ccccc21
",3.42982,0.7946898964210001,2.8243203283039393
"COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2cccc(Cl)c2)cc1
",5.1160000000000005,0.552950251835,2.6452327387201606
"CC[C@H]1CCCN(C(=O)C(C)(C)c2cccc(C#N)c2)C1
",3.4844800000000005,0.833721002663,2.787154383659221
"Cc1ccc(C(=O)NCCCNC(=O)C(C)(C)C)cn1
",1.67222,0.8108624507439999,2.0451875902632324
"O[C@]1(Cc2cccc(Br)c2)CCSC1
",2.8596,0.8870932058509999,3.1925771181499583
"CC(C)[C@H](NC(N)=O)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",0.5021,0.715147809327,3.034224346116209
"N#CCc1ccc(S(=O)(=O)N2CCO[C@H](c3ccccc3F)C2)cc1
",2.65398,0.837362349005,2.7354312301729244
"COc1ccccc1OCC(=O)c1c(C)c(C#N)c(=O)n(Cc2ccc(F)cc2)c1[O-]
",2.5597,0.54212280293,2.606915331509376
"C[C@@H](C(=O)NCCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
",3.3902,0.7153067935780001,2.9984448222310665
"CCC[NH2+]C[C@H]1CCCN(Cc2ccc(C(=O)[O-])cc2)C1
",0.2355,0.749527286185,3.7990474605822975
"C[NH+](CC(=O)Nc1ccc(Cl)cn1)CC(=O)Nc1ccccc1C(F)(F)F
",1.8457,0.695761924255,3.4843398435681907
"C[C@H]([NH2+]Cc1ccccc1Cl)C1(C)CC1
",2.592,0.807855105804,3.774645195351793
"Fc1ccc2ncnc(N3CCC([NH2+]C4CC4)CC3)c2c1
",1.4635,0.938746735481,3.2865016279983728
"Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc2ccc(C(F)(F)F)cc2[nH]1
",5.31784,0.569919971255,2.7118722760006233
"O=C1NC(=O)C2(CCN(C(=O)c3cc(-c4cccc(Cl)c4)on3)CC2)N1
",1.8092,0.7853409270280001,3.0048153046657644
"CC(C)c1ccc(NC(=O)CSC[C@H](O)CO)cc1
",1.8349,0.7187163956929999,2.480391955272278
"C[NH+](CCN1CCOC1=O)[C@@H]1CCN(c2ccccc2Cl)C1=O
",0.4122,0.8641348830399999,4.1467436404554965
"C[C@H]1CCCCC[C@H]1NC(=O)c1c(F)ccc(N)c1F
",3.2456,0.635638418644,2.9522129173109697
"CCC[C@@H]1CCC[C@H]([NH+]2CCC(OCCC[NH3+])CC2)CC1
",1.4313,0.547296455488,5.009117438442496
"Cc1nn(C)c(C)c1NC(=O)CNc1ccc(F)c(-n2nnnc2C)c1
",1.51076,0.723544517176,2.48375448946366
"CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1
",4.0865,0.791414956813,2.7470437050437333
"CC(C)(C(=O)N1CC(C(=O)NCC2CC2)C1)c1ccc(F)cc1
",2.0879,0.907370528236,2.261317936745545
"CCOc1c(Cl)cc(C[NH+]2CCCC[C@@H]2CN2CCCC2=O)cc1OC
",2.3071,0.7889863652770001,4.153510062526643
"Cc1ccc([C@@H](C)[NH2+][C@@H]2CCN(C(C)C)C2=O)s1
",1.69022,0.89249101216,4.386357257487585
"CC(C)CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CC1
",4.6162,0.371148441514,2.4060265527474165
"O=C(/C=C/c1cccs1)N1CCN(c2cccc(Cl)c2)CC1
",3.7635,0.775375368981,2.1151885014175282
"C[NH+]1CCC[C@H](C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)C1
",-0.242,0.832079117122,4.8607244264662715
"COc1ccc(NC(=O)c2c[nH]c3nccc(Cl)c23)cc1C
",3.78562,0.749332080722,2.2360558633902308
"C[NH2+][C@@H](c1cc(F)c(Br)cc1F)[C@@]1(C)CCCO1
",2.5307,0.849475130158,4.480593050266236
"Cc1cccc2c1cnn2CCC(=O)N[C@@H](C)c1nc2ccccc2o1
",3.75342,0.578608310243,2.8097664065368657
"CCC[NH2+][C@@H](CC1CC1)[C@@]1([NH+](C)C)CCC[C@H](C)C1
",1.2219,0.70116134527,5.484806564653175
"O=C(NCc1nnc2n1CCC2)C1(c2cccc(F)c2)CCCC1
",2.4916,0.936954292854,2.525579836957053
"C[C@@H]1CCC[C@@H](NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)C1
",3.9881,0.84571787886,3.187611912861703
"O[C@H](COc1ccc(F)cc1)C[NH+]1CCC(c2nc3ccccc3s2)CC1
",2.6376,0.681333261893,3.6542015741400484
"Cc1ccc(NC(=O)Nc2ccccc2C)cc1I
",4.55204,0.7194599297319999,1.7652088854693648
"CCNC(=O)c1cccc(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)c1
",3.7405,0.64245958605,2.0353254292780463
"CC1(C)CCC[C@@H]1Nc1ccc(N)c2cccnc12
",3.8076,0.7777616918379999,3.000459706751568
"Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)c1
",4.4531800000000015,0.353931300813,2.2953604090125186
"O=C(c1cccc(Br)c1)N(C[C@H]1CCCO1)c1ccncc1
",3.6699,0.812135356806,2.670315851183039
"Cc1ccc(C[C@@H]([NH3+])c2ccc(C)c(C)c2)cc1
",3.13756,0.841916967693,2.8302794199881967
"COc1cc(COc2cncc(/N=C3\NC[C@H](C)N3)n2)cc(OC)c1OC
",1.6502,0.7622085850300001,3.6301756861040335
"COc1ccc([C@@H]2C(C#N)=C(N)N3C(=O)[C@H](CC(=O)[O-])SC3=C2C#N)cc1
",0.30546,0.802592466954,3.8498718155662854
"CC(C)N(CC/C(N)=N/O)C(=O)N1CCCCC1
",1.4392,0.348927369631,2.4889921920829683
"COc1cc(F)cc(CNC(=O)N(CCC(F)(F)F)C2CCC2)c1
",3.8508,0.7685075136839999,2.414390200439722
"COc1ccc(O[C@H](C)CNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
",2.42,0.742635524318,3.105340620907368
"COc1ccc(OC)c(/C=C(\C(=O)c2ccccc2)c2nc3ccccc3[nH]2)c1
",5.0036,0.359506536618,2.244497888554191
"O=[N+]([O-])c1ccc(Cl)cc1OCc1nccn1CC(F)(F)F
",3.5860000000000003,0.602902145505,2.483155664879064
"Cn1c(=O)c2c(nc(N3CC[NH+](C)CC3)n2CC(N)=O)n(C)c1=O
",-3.7463,0.598400112976,3.6377106738125033
"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)[O-])n2C)cc1
",1.02102,0.790567042632,2.8951588191776025
"C[C@H]1C[C@H]1C(=O)N(C)Cc1ccccc1O
",2.0066,0.848643288901,2.7697185131891526
"O=C(NC[C@@]1(O)CCSC1)Nc1cccc2cnccc12
",2.2243,0.814763629325,3.132317435361617
"N/C(=N\OC(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
",2.8346,0.293042529545,2.152112512293945
"O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2)c1
",3.17,0.603719124602,1.7696086567611449
"Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H]4CCOC(C)(C)C4)c(C)c3cc12
",4.08076,0.648637142223,3.3695647232098143
"C[C@H]1CC(Nc2cccc(OCCn3cccn3)c2)C[C@@H](C)O1
",3.33,0.8719936860709999,3.306776684043321
"Cc1ccc(C)c(NC(=O)[C@H](C)O/N=C/C(=O)Nc2ccc(F)cc2)c1
",3.4106400000000003,0.60170563068,2.6663364065368658
"CCC(CC)n1ccc(Cn2nnc(N)c2C(C)(C)C)n1
",2.7637,0.913309297783,3.0565092074767044
"CCC[C@@H]1NC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O
",2.1381,0.8161700236280001,2.6020918127215005
"OCc1cc(Cl)ccc1OC[C@@H]1CCCO1
",2.3901,0.8816693189910001,2.4584568974382592
"O=C(NCCN1CCN(C(=O)c2ccccc2)CC1)c1nc([O-])c2ccccc2n1
",0.8912,0.6881384861579999,2.4539339796877933
"O=C(Nc1nnc2ccccn12)c1ccc2c(c1)CCO2
",1.9165,0.782958701479,2.2863421315984223
"CNS(=O)(=O)[C@@H]1S[C@@H]2CN(C(=O)c3[nH]c4ccc(Cl)cc4c3C)CCC2=C1C(=O)OC
",2.43592,0.646281435949,3.9669036309517938
"COc1ccc(CN2CCO[C@@H](CO)C2)cc1[N+](=O)[O-]
",0.7965,0.645136383642,2.622996613563544
"Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O
",2.1926400000000004,0.543261262093,2.531694050088245
"Cn1c(=O)c2c(nc(SCC(=O)c3ccccc3F)n2Cc2ccccc2)n(C)c1=O
",2.5961,0.340684899101,2.2774983985626083
"C[C@@H]1OCC[C@H]1[C@H](Cl)c1ccc2c(c1)CCC(=O)N2
",3.2762,0.829811232625,3.803147393055543
"O=C(Cc1cccc(C(F)(F)F)c1)N[C@H](CO)c1ccccc1F
",3.2368,0.807600549604,2.5239407700142724
"C[C@@H]([NH2+]Cc1nc(C2CC2)cs1)C1CCC1
",2.2725,0.8378815658130001,4.1583869308830765
"Cc1ccc(NCCCC(=O)N/N=C2\CCCC[C@@H]2C)cc1
",3.86942,0.598939952108,2.7150659885456783
"O=C(C[C@@H]1C=CCC1)NC[C@]1(O)CCSC1
",1.3269,0.738137029402,3.9338608481039854
"O=C1CCC[C@H]1[C@H]1CCCN1C(=O)[C@@H]1CCS(=O)(=O)C1
",0.7813,0.767714325206,3.5179323767905943
"COc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(C)cc2)c1
",4.09322,0.579206526302,3.807804969824572
"Cc1ccc(NC(=O)[C@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCCC5)ccc4n3)C2)cc1C
",4.49124,0.542752058077,2.7583968260163783
"Cc1ccsc1CNC(=O)CC[NH3+]
",0.30472,0.736635617279,3.097482057701134
"CCC[NH2+][C@@H](CC)c1ccn(Cc2c(C)noc2C)c1
",2.5657400000000004,0.8427625081389999,4.229118316860246
"COc1ccc(N(C)C(=O)c2cc(C(=O)N(C)c3ccc(OC)cc3)cc([N+](=O)[O-])c2)cc1
",4.1652,0.380960031828,2.2786053733778324
"C=CCOc1cc(Br)c(C(=O)NN)cc1OCC
",2.0161,0.366277050993,2.3207359911410506
"COCCCNC1=[NH+][C@@H](C)CS1
",-0.8156,0.593943508268,4.556331962643939
"COC(=O)c1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
",3.6413,0.476381638756,2.0866928644415594
"CC(C)(C)OC(=O)N1CCC(N)(C(N)=O)CC1
",0.2001,0.704046560575,2.5306546937286694
"COc1ccc(NCc2ccc(Cl)o2)c(OC)c1
",3.5623,0.877798967857,2.0519158784806013
"Cc1nc2sc([C@H](c3cccc(Br)c3)[NH+]3CCCC3)c(O)n2n1
",2.33542,0.718110482612,4.280665221515571
"COCC[C@H](C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
",1.9564,0.820182596774,3.124979374955995
"CCN(Cc1cccs1)C(=O)/C=C/c1ccc(F)cc1
",3.9491,0.737213740337,2.094909317658644
"CS(=O)(=O)c1ccc(CNC(=O)c2c[nH]c3nccc(Cl)c23)cc1
",2.5498,0.74325232722,2.303806167939502
"CC(C)(C)[C@@]1(c2cccc(F)c2)CCC[NH2+]1
",2.4243,0.7512609769399999,4.091804343470488
"CC[C@H]1CC[C@H](Nc2nc(Cl)ncc2F)[C@@H]1C
",3.5057,0.823375396163,3.5640602850540684
"Cc1ccc(NC(=O)NC[C@H]2CCC[NH+]([C@@H]3CCCC[C@@H]3O)C2)cc1
",1.71492,0.675869909673,4.288803934488054
"CC1CC[NH+](CCCC[NH2+]Cc2ccc(C#N)cc2)CC1
",0.71668,0.72547784168,4.500970480457389
"O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",3.4136,0.59847871274,2.8618122078562376
"COC1CCN(C(=O)C(=O)Nc2ccccc2Oc2ccccc2)CC1
",3.0548,0.8472274998039999,2.0528110279251983
"C[C@@H](NC(=O)N(C)Cc1ccco1)c1nc(-c2ccc(F)cc2)no1
",3.3713,0.7522480909129999,2.756853765384193
"Cc1cc(Cl)ccc1OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",3.65472,0.571492714227,2.448295679455727
"CC[C@@H](C)C[C@H](C)NC(=O)Cc1nc(-c2cccs2)oc1C
",4.19492,0.798969579602,3.1524198738099463
"O=C(NCCCc1ccco1)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1
",2.2233,0.714897472706,3.04375545610735
"COCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@@H](C)[C@H]1C
",3.215,0.817338669733,3.343126502389822
"CCS(=O)(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1
",1.5728,0.862957178043,2.2260420653478974
"Cc1ccsc1CNC(=O)CSCc1ncoc1C(C)C
",3.71752,0.8193880500049999,2.939853529167502
"N#Cc1ccnc(Oc2cccc(C(=O)[O-])c2)c1
",1.1090799999999998,0.81068939495,2.623137597937616
"Cn1c(SCC(=O)[O-])nnc1-c1ccccc1Br
",1.0866,0.7967378076989999,2.6181480413765303
"CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2cc(F)ccc21
",3.3986,0.552961841794,2.4326402039343997
"Nc1ccc(F)cc1COc1ccccc1Br
",3.7494,0.8500516040180001,1.8629194664559419
"C[NH2+]CC1CC(OCc2cccc(O)c2)C1
",0.8806,0.788562485058,3.2291053984252547
"CCn1nc(C)c(C(=O)N2CCN(CCOC)C(=O)C2)c1Cl
",0.79562,0.8144747626250001,2.5109910494944483
"COc1ccc(-c2cn3c(C(=O)N(C)Cc4nc(C)c[nH]4)csc3n2)cc1F
",3.51422,0.544480198142,3.0145534063958674
"C[C@H]1C[C@@H]([NH2+]Cc2ccccn2)CCN1Cc1ccccc1
",2.1981,0.919982306219,3.6915165737808455
"COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CC[NH+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2
",1.0679,0.506249162946,5.514879353977887
"COC(C)(C)c1noc(CC(C)(C)[NH3+])n1
",0.5141,0.807973286295,3.7231189176204857
"O=C(Oc1cccc(Cl)c1)[C@H]1CCCN1c1ncnc2sccc12
",3.9191,0.506276582016,2.887160270513773
"CC(C)[C@H](NC(=O)N(C)C[C@@H](C)O)c1nc(-c2ccncc2)no1
",1.8509,0.841290935715,3.307765730105356
"Cc1[nH]nc(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1[N+](=O)[O-]
",1.85262,0.650846106636,3.5200358694083915
"O=Cc1cc(Cl)ccc1OC(=O)c1ccc(F)cc1
",3.5108,0.478955383339,1.8197366068046341
"CC(C)(Oc1ccc2c(c1)CCC2)C(=O)N1CCC(c2[nH]cc[nH+]2)CC1
",2.8811,0.910478544718,3.3905267202328915
"COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
",4.5285199999999985,0.304829519011,2.7167790305673467
"O=C1c2ccccc2N[C@@]2(C(=O)Nc3cc(F)ccc32)N1Cc1ccccc1
",3.6987,0.700147054539,3.3010239429116384
"COc1ccc2c(c1)[C@H]([NH2+][C@@H]1CCCc3ccc(F)cc31)CCO2
",3.2989,0.921877525359,3.847014980854605
"O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
",4.6929,0.331002399844,2.5536215831242015
"C[C@@H]1C[NH2+]C[C@@H]1c1nc(-c2ccc(F)cn2)no1
",0.5674,0.8606187394299999,4.298127695840441
"CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C
",4.57112,0.317735414756,2.1969752875464383
"COC[C@@H](O)C[NH+](C)Cc1ccc(-c2ccc(F)cc2)s1
",1.5762,0.8213459795479999,3.9415465832904246
"CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2
",3.5526,0.69580504428,4.0469285767648735
"C=CC[NH2+]Cc1c(Cl)cccc1Cl
",2.2428,0.589365393344,3.590693596162672
"CCc1nnc(-c2ccc(NC(=O)C(=O)N[C@@H]3CCCC[C@@H]3C)cc2)o1
",2.9324,0.8137561784649999,2.9383379211545027
"C[C@@H]1CC([NH+]2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)C[C@@H](C)C1
",1.4589,0.8236015639990001,4.454878991077604
"CC1(C)CCC[C@@]1(O)[C@]1(C[NH3+])COc2ccccc2C1
",1.791,0.8711861699619999,4.267947148080202
"CC(C)CCCCNC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",4.2976,0.696960920099,2.9579170198750724
"CN(CC(=O)N1c2ccccc2C[C@H]1C(N)=O)S(=O)(=O)c1ccc(F)cc1
",0.8894,0.8303888734029999,2.6943512780796244
"C1=C[C@@H]2[C@H](c3cn(-c4ccccc4)nc31)[C@H]1C3[C@H]4C=CC(C=C[C@@H]34)[C@H]12
",4.4629,0.67744785031,5.9327461014040415
"Cc1nc(-c2cccc(C(=O)NC3(C(=O)NCC(C)C)CCCC3)c2)n[nH]1
",2.59492,0.7266075572570001,2.548598229044499
"O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccccc1
",4.0924,0.591880829571,1.844887943932552
"COc1ccccc1NC(=O)c1ccc(C2CCN(C(=O)Cc3ccccc3)CC2)nc1N
",3.8734,0.58208669082,2.234034243778685
"CSC1=NC(=O)[C@@H]2C(=N1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(N2CCOCC2)cc1
",2.491,0.784665609563,3.8817183164614377
"Cc1ccc(CN/C([O-])=C/n2ccc3sccc3c2=O)cc1
",2.27742,0.753578635929,2.9772881923515917
"COCCN(Cc1ccc2c(c1)OCO2)Cc1ncccc1C
",2.76732,0.781614189294,2.258171919931353
"COC(=O)[C@]1(F)CCN(C(=O)C[C@H](C)Cc2ccc(Cl)cc2)C1
",3.0223,0.7649599211589999,3.269131839948312
"COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(Br)cc1O
",3.61144,0.404464889694,2.5637672612618534
"COc1ccccc1NC(=O)NCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1
",3.3284,0.566657984567,3.963697305164368
"CC(=O)c1ccc(O[C@H](C)C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1
",4.9954,0.501669699149,2.4968960099345057
"CCc1ccc(NC(=O)CSc2nc3ccccc3n3cnnc23)cc1
",3.5707,0.535547871541,2.2582001372369405
"O=C(Nc1ccc(N2CCCCC2)cc1C(=O)[O-])c1ccccc1
",2.2927,0.938471242372,2.1383786233880127
"COc1ccc([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC
",3.4699800000000005,0.521220439037,3.5822044584115083
"CCOC(=O)c1ccc(CN2CCO[C@@H](c3nc(C)cs3)C2)o1
",2.79472,0.777600353199,3.0067603264106744
"COc1cccc(OC)c1OC[C@@H](O)CN1CCOCC1
",0.7757,0.815529050158,2.431352075966913
"O=C(N/N=C/c1ccc(O)cc1)Nc1ccccc1
",2.5478,0.581037987421,1.7924260064615805
"CC(C)(C)[C@@H](O)CCc1nnnn1-c1ccccc1
",2.0019,0.9175613304,2.734282638536765
"Cc1cc(NC(=O)Cc2c[nH]c3ccccc23)ccc1Br
",4.42002,0.695364284869,1.8763128512014
"CCc1nc2sc([C@H](c3cccc(F)c3)[NH+]3C[C@@H](C)C[C@@H](C)C3)c([O-])n2n1
",2.2161,0.747644915,5.043067020473318
"COc1cc(NCc2ccc(O)c([N+](=O)[O-])c2)cc(OC)c1
",2.9297,0.62364650124,2.059908476984992
"COc1cc([C@@H]2C[NH2+][C@@H]3CCCC[C@@H]32)cc(OC)c1OC
",1.9318,0.92740675918,4.043616685347809
"O=S(=O)(Cc1ccccc1Cl)/N=C(\[O-])[C@H]1C[C@@H]1c1ccco1
",2.3253,0.619261808303,3.806143109379243
"CNS(=O)(=O)CCCN1CC[C@H]2CC[C@@H](C1)[NH+]2C
",-1.3229,0.691657477029,5.489590074365549
"CCn1c([C@H](C)[NH2+][C@H](C)c2ccc(Cl)s2)nc2ccccc21
",4.1567,0.7178159446269999,3.8108039034239054
"Cc1nc(C)c(C(=O)N2CCc3nc(NC(=O)NC(C)C)sc3C2)s1
",2.94484,0.8503907460079999,2.583435182664937
"Fc1cccc(-n2cc([C@H]3[NH2+]CCc4[nH]cnc43)cn2)c1
",0.9434,0.746348315514,4.037361579688996
"CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21
",3.9691,0.820464350069,2.226308335617506
"CCN(CC)C(=O)[C@H](C)[NH+]1CCCCC[C@@H]1CC(C)=O
",1.0499,0.802330697694,4.6208988603070775
"NC(=O)Cc1c[nH]c2ccc(O)cc12
",0.9013,0.667348699624,2.1462391655737942
"CNS(=O)(=O)c1ccc(C)c(NC(=O)c2cccc3cn[nH]c23)c1
",2.03172,0.676653409556,2.206552436596217
"CC[NH2+]Cc1sc(N2CCOC(C)(C)C2)nc1C(C)C
",1.965,0.90839553735,3.788730340845982
"CCc1nn(C)cc1C(=O)NCCOCC(C)C
",1.3849,0.754924596978,2.488930025677943
"Cc1cc(CCC(=O)[O-])cc([C@@H]2CCCN2C(=O)c2cccnc2)[nH+]1
",0.86392,0.8209080935959999,3.9489705584502808
"C[C@H]1CC(C(=O)NCC[NH+](C)Cc2ccc(F)cc2)C[C@H](C)O1
",1.1602,0.835364405289,4.201296635966397
"CC(C)CCOc1ccc(NC(=O)NCC2(O)CCOCC2)cc1
",2.7745,0.711026792659,2.2785104057999743
"C[C@H](NC(=O)N1CCc2cc(F)ccc2C1)C(=O)NCc1ccco1
",2.1913,0.8946537613969999,2.6888535486994685
"Cc1ccc(NC(=O)CSC2=NN[C@@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2cc(C)ccc2C)c(C)c1
",2.91818,0.41611587209,3.466750571699268
"Cc1cc(NC(=O)C(=O)N[C@@H]2CCc3ccccc32)ccc1-n1cnnn1
",1.71292,0.6962724751980001,2.8012722280236524
"C[C@H]1CCCC[C@@H]1N(C)C(=O)C[C@@H]1CCS(=O)(=O)C1
",1.8483,0.8010082751530001,3.5050568605111643
"CC[NH+](C)C[C@H]1CCN(CC(=O)N(C)C2CC2)C1
",-0.5363,0.717471197216,4.171123034567648
"CCOC(=O)[C@H](N)[C@@H]1CCOC2(CCSCC2)C1
",1.5692,0.798072114022,4.406799510233522
"COc1ccc(CCn2c(=O)c3cccnc3n(Cc3ccc(F)cc3)c2=O)cc1OC
",3.0055,0.441511671817,2.1792767043570525
"O=C(NCCCCN1CCOCC1)N1CC[NH+](CC2CC2)CC1
",-0.5811,0.641355297251,3.4409165812401943
"C[C@@H](C(=O)N1CCCc2ccccc21)[NH+]1CCCC[C@@H]1CN1CCOCC1
",1.1239,0.871958117326,4.1946847813787835
"CCC[C@@H](O)c1ccn(C[C@H]2Cc3cc(F)ccc3O2)c1
",3.4644,0.8946225748890001,3.4442992038901643
"CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2c3cc(OC)ccc3n(C)c2c1=O
",3.4098,0.450860652858,2.962988092668539
"C[C@H]1OCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
",1.8993,0.839538548172,2.9263976654286257
"Cc1cccc(NC(=O)N2CC[C@@H]3CCCC[C@H]32)c1Cl
",4.44482,0.779811306027,2.8885759942340474
"C[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)N1CCCC1
",0.1156,0.833582758415,2.5577520144438757
"CCn1cc(C#N)c(=O)n(CC(=O)N(CCC#N)c2ccc(F)cc2)c1=O
",0.98756,0.764296479139,2.6381168142288747
"CC(C)c1ccccc1NC(=O)N1CCO[C@@H](C(F)(F)F)C1
",3.605,0.882610881869,2.8133956588753466
"CCOC(=O)c1sc(N2N=C(C)/C(=C\C=C/c3ccco3)C2=O)nc1C
",3.58352,0.577653500163,2.8431066232887403
"O=C(Cc1cc2ccccc2[nH]c1=O)Nc1ccc(F)cc1F
",2.9875,0.772624368426,1.954957524453123
"CC(C)N1CC[C@@H](NC(=O)N[C@H](c2ccccc2F)C2CCCC2)C1=O
",3.3655,0.8286083964219999,3.249514978084987
"C[C@H]1CN(C(=O)Cn2cnnn2)C[C@@H](C)O1
",-0.6911,0.6948710777860001,3.257282520344788
"CCCCC1CCC(C(=O)NCc2ccc([S@@](C)=O)cc2)CC1
",4.0368,0.7877637397920001,2.662535388271891
"CCOC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
",4.8879,0.615805124821,2.480988369157925
"CC(C)(C)n1cc(CN2CCC[C@@H](C[NH+]3CCCCCC3)C2)cn1
",2.309,0.916174962576,4.117563299658541
"C[C@H](NC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)c(F)c1
",2.7057,0.831871831124,3.3425558876667294
"C[C@H]1CC[C@H](n2c(=S)[nH]c3cccnc32)[C@@H]1C
",3.70099,0.7578282130640001,3.6049438775254266
"CCCn1nnnc1CS(=O)(=O)Cc1nc(-c2ccccc2)oc1C
",2.16152,0.637021058018,2.5849795135330886
"COc1ccccc1/C=C/C(=O)NNC(=O)c1cccnc1
",1.5646,0.668835444414,2.007376104439505
"Cc1ccc(Cn2cccc(NC(=O)N3CCCC[C@@H]3CO)c2=O)cc1
",2.58372,0.882974449998,2.6266150967655566
"C=CC[NH+](CC(=O)[O-])[C@@H](C)[C@@H](C)O
",-2.4235,0.481123064772,5.852731206532858
"COCc1cc(C(=O)N2CCCCC[C@@H]2c2ccncc2)ccc1F
",4.1246,0.807175511605,2.6114119994036926
"O=C(CCCc1ccccc1)NNC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",3.5254,0.7748998156069999,2.9149206657884825
"CCCC(=O)Nc1cccc(CNC(=O)N[C@@H](C)c2ccc(C#N)cc2)c1
",3.85728,0.674051426286,2.442999073243211
"[NH3+]CC1([C@H](O)c2cc(Cl)c3c(c2)OCO3)CCOCC1
",1.1408,0.8888244396610001,3.863216437161
"O=c1[nH]c(N(Cc2ccccc2)Cc2ccco2)nc2c1cnn2-c1ccccc1
",3.9086,0.454360074645,2.531368241899816
"Cc1ccccc1N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc2C1=O
",4.78862,0.461826002193,2.1120489740540567
"N#CCN(Cc1cnc(C2CCC2)s1)C1CCCC1
",3.67878,0.7486483367910001,2.8061255868811603
"COC(=O)[C@@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CC[NH+](Cc1ccco1)CC2
",2.572,0.627085291342,4.350636866864926
"Cc1nc2ccc(F)cc2c(=O)n1CCNC(=O)CCCc1c[nH]c2ccccc12
",3.46442,0.482629947285,2.2911112420405164
"COc1ccc(-c2noc([C@@H]3CCN(Cc4ccccc4Cl)C3)n2)cc1
",4.3881,0.6389231846500001,2.4750961231360553
"CN(C)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1F
",3.4314,0.780956426664,2.10516486173123
"COc1cccc(C(=O)NCCC(=O)N2CCCC2)c1F
",1.5766,0.904735470625,1.9341393179549835
"CNC(=O)[C@@H](NC(=O)CS[C@H](C)[C@@H](C)O)c1ccccc1
",1.0924,0.713691338776,3.2968060375745303
"CC1(C)CCN(C(=O)C2(C(N)=S)CCCC2)C1
",2.0914,0.770770423311,2.83780671561982
"CCCn1c(SCC(=O)c2cc(C)c(C)c(C)c2C)n[nH]c1=O
",3.19008,0.641461920877,2.484209748159937
"CC[C@H]1CCC[C@H](NC(=O)N[C@@H]2CCCn3c(C)nnc32)C1
",2.68942,0.8977404669239999,3.550689938585913
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"O=C([O-])C[C@H]1CN(CCSc2ccccc2F)CCO1
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"N#CC1=C(N)SC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1
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"NC1=NC(=O)[C@H](CC(=O)Nc2ccc(Br)c(F)c2)S1
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"Cc1cc(Cl)cc(C)c1C[NH+](C)[C@H](C)[C@@H](C)S(C)(=O)=O
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"CC(C)C1CCC(C#N)([C@@]2(O)CC[C@H](C)[C@@H](C)C2)CC1
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"O=C1CCC(=O)N1CC[NH2+][C@@H]1CCCOc2ccc(F)cc21
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"CCN(C(=O)c1nc2c(Cl)cccn2c1C)c1ccccc1
",3.96282,0.708393361539,2.3308216202140533
"CC[C@H](C)Oc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
",2.9958,0.505536944759,3.0392955911459403
"NC(=O)c1c(NC(=O)Cc2cccc(F)c2)sc2c1CCCCC2
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",5.4518,0.577718166008,2.157746321894816
"CC(C)[C@@H]1CC2=NC(=O)[C@H](C#N)C=C2CO1
",1.47868,0.675853812107,4.506245387477655
"CC(C)(CNC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccncc1
",4.3642,0.649649976605,2.3286845417196784
"CCn1cnnc1CNC(=O)NCCC[NH+]1CCc2ccccc2C1
",0.1285,0.64207063017,3.9400560984553263
"COC[C@H](C)NC(=O)Nc1ccc(C(=O)NC(C)C)c(C)c1
",2.28962,0.755516258658,2.4404240813003777
"O=C(Cn1cccc(-c2nc(-c3ccccc3)no2)c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",4.8762,0.425902181784,2.371820698003578
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"CC(C)CN(C)C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F
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"CC(=O)c1c(C)[nH]c(C(=O)NCCC(=O)N2CCCc3ccccc32)c1C
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"C[C@H](NCCc1nccn1Cc1ccccc1)c1cccs1
",3.8862,0.693936037229,2.5981064281061155
"C[NH+](CCCNC(=O)NCc1cn2cc(Cl)ccc2n1)C1CCCCC1
",2.0244,0.648499542392,3.8559504065368655
"C=CCc1ccccc1OCc1cc(C=O)ccc1OC
",3.8152,0.554306062567,2.083587466586016
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",4.65142,0.341430872619,2.828937543752525
"CCC[C@@H](C)N(C)c1cc2c(cc1Cl)C(=O)C(=O)N2
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"CC(=O)c1c(OC(=O)COc2ccc([N+](=O)[O-])cc2)ccc2c(C)cc(=O)oc12
",3.19662,0.15267426523299998,2.4047993445981497
"CC[NH+](C[C@@H]1CCCC(C)(C)C1=O)C1CC1
",1.449,0.774402815035,4.8524891750853945
"O=C([O-])CCCC[C@H](O)c1ccc(F)c(Br)c1
",1.9319,0.8217484359389999,3.1295204888803165
"CCCNC(=O)CCNC(=O)OCC
",0.6488,0.676190525744,1.7724498164613696
"O=C(C[C@H](O)c1ccccc1)NCC(=O)N1CCc2ccccc21
",1.8156,0.8873210500130001,2.493457614039812
"CC[C@@H](C)N(C)C(=O)N[C@H](C)CCc1cccn1C
",2.7861,0.8383993961409999,3.273347151416901
"O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N1CCC[C@H]1c1cccs1
",3.6212,0.5156546758380001,2.8961189818796136
"COc1ccc(F)c(NC(=O)NCCOCC2CC2)c1
",2.3824,0.755279826068,1.995435026160667
"C[C@@H]1CC=C(c2nc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n[nH]2)S1
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",2.22934,0.689363105505,2.036769892840802
"COc1cc(C)ccc1NC(=O)CCOC(C)C
",2.75722,0.8406841980509999,1.8347303396496863
"[N-]=[N+]=NC[C@H](NC=O)C(=O)[O-]
",-1.8388,0.231897949314,4.594159640638339
"CCC1(C(=O)Cc2ccncc2)CCCC1
",3.1636,0.76414558778,2.4093999803650554
"O=C(C[C@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1cccc(F)c1
",3.6871,0.524422157483,2.8233375437525243
"C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc([S-])n1-c1ccccc1
",4.6199,0.604832283358,3.0818182285085776
"O=C([C@H]1CCO[C@]2(CCSC2)C1)[C@@H]1C[NH+]2CCN1CC2
",-0.5595,0.771166354219,6.6545446594041175
"C[C@H](CCc1ccccc1)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
",3.8342,0.555811455193,2.9527172326030016
"O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H](CO)c1ccccc1F
",3.5248,0.853266630633,2.4501300851048557
"CS(=O)(=O)N1CCC[C@@H](C[NH2+]Cc2ccccc2Br)C1
",1.1841,0.866108943853,3.6169279322448635
"C[C@]1(c2ccc(Cl)cc2)NC(=O)N(C[C@H](O)c2ccccc2Cl)C1=O
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"N#Cc1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCCc4ccccc43)c2)c1
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"O=C(COc1ccc2ccccc2c1)Nc1ccc(CN2CCOCC2)cc1
",3.6895,0.6933045598819999,1.8367534204735991
"O=C(C[NH+]1CCCC[C@H]1CCc1ccccc1)Nc1nncs1
",1.5468,0.8520230661570001,4.141530062314182
"O=C(Cc1csc(-c2ccoc2)n1)N1CCSC2(CCCCC2)C1
",4.2239,0.7871223751559999,3.539948225938629
"Cc1cccc(-n2ncc3c([O-])nc(-n4nc(C)cc4NC(=O)COc4ccccc4F)nc32)c1
",2.84824,0.400198051385,2.8621626781739438
"[NH3+]CC#Cc1cc(F)cc(CSc2cc(Cl)ccc2Cl)c1
",4.0182,0.639092287049,2.9990869059601994
"Cc1cccc(C(=O)C2(c3cccnc3)C(=O)c3ccccc3C2=O)c1
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"CC1(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1Cl)c1nc(C#N)c(C#N)nc12
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",4.0697,0.7876460900489999,1.6503719623229482
"CC[C@@H](OC(=O)c1cn(CC(N)=O)nn1)c1ccc(F)cc1
",1.2106,0.818305169474,2.8624095302498738
"CC[C@@H](C)N(CC[NH3+])Cc1cccs1
",1.5905,0.770975442915,3.5946380944813194
"O[C@@H](CNCc1cccc(Br)c1)c1ccc(F)cc1
",3.4114,0.8655103108650001,2.2549058605977215
"Cc1cc([O-])c(C(c2ccccc2F)c2c([O-])cc(C)[nH]c2=O)c(=O)[nH]1
",1.14654,0.7438383797679999,3.5093012121072142
"CCOC(=O)[C@H]1CCC([O-])=C(C(=O)C(F)(F)F)C1
",1.0954,0.7259037523370001,3.696488382344988
"O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)cc1F
",3.5801,0.7262231947869999,2.010561732027792
"COc1ccc(C[NH2+][C@@H](C)c2ccccc2)cc1CN1CCOCC1
",2.352,0.840919421681,3.184291293397372
"C=C(C)C[C@H](F)C(=O)c1ccccc1
",3.1736,0.5210773510660001,2.673169081712711
"CCC[NH2+][C@H](C1CCCC1)[C@H]1CCOC2(CCSCC2)C1
",3.2110000000000003,0.830533332387,5.131925004338059
"CCCN1C(=O)CCc2cc(NC(=O)NC[C@H](O)c3cnn(C)c3)ccc21
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"CC(=O)Nc1ccccc1OCCOc1ccccc1C
",3.41122,0.810633862341,1.6529674665860163
"Cc1nc2cc(NC(=O)CSCc3ccccc3)ccc2s1
",4.47662,0.7182119042020001,1.9637223956482932
"COc1ccc2[nH]c(C(=O)N(C)C)cc2c1
",1.8783,0.841336739284,2.0334785452784025
"O=C(C1CC1)N1CC[C@@]2(CCCN(Cc3ccc(F)cc3)C2=O)C1
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"Cc1cc(CC(CO)CO)n(C)n1
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"C#CCNC(=O)C[NH+](C)C1CCC(CO)CC1
",-1.1984,0.556765633437,4.439298948995594
"CC(=O)c1ccc(NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c([N+](=O)[O-])c1
",3.4219,0.43606172661,2.681386370207143
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",4.4699,0.7463209974189999,2.341032229560575
"N#Cc1ccc(NC(=O)c2ccccc2F)cc1
",2.94968,0.868743315951,1.5631194983901064
"O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S
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"CCc1nnc(N2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)o1
",0.4416,0.8700112297679999,3.751495214320412
"C[C@H](CC(=O)Nc1ccc2nc(C3CC3)oc2c1)NC(=O)C1CCCC1
",3.7287,0.8032296841709999,2.7469101071605664
"CCc1ccc(O)c(C(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c1
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"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@@H]2c2cccc(F)c2F)c(C)c1
",2.83284,0.614448338333,3.5910096250645016
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",2.2413,0.841765211037,4.159676890261293
"COC(=O)c1ccc(F)cc1[C@H]1CCC[NH2+]1
",1.0106,0.7724731225570001,3.872423853959997
"C[C@H]1C[C@@H](C)CN(C(=O)COc2ccccn2)C1
",1.9649,0.825435828145,2.846977887277962
"O=C1CC[C@@H](C(=O)N2CCC[C@@H]2c2cc[nH]n2)N1
",0.3518,0.8102518318240001,3.7737871632960633
"N#Cc1ccc([C@@H](O)C(F)(F)F)cc1
",2.15398,0.7586383506309999,2.671181577609417
"Cc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NC(N)=O)CCC2
",2.07262,0.725402619715,2.699322190556252
"O=C(CS[C@H]1N=C2C=C(c3ccccc3)N=C2C(=O)N1Cc1ccccc1)NC1CCCC1
",4.0411,0.655867860371,3.3946824192516565
"C[C@@H]1CC[C@](C[NH3+])([C@H](O)c2cccc3ccccc23)C1
",2.9215,0.877152262888,3.8756806416835965
"CC(C)Oc1ccc(CC[C@@H](C)NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
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"CC(C)(CNCc1cccnc1)c1ccccc1
",3.149,0.856196000666,1.9277458993646943
"CCN(C)c1ccc([C@H](C)[NH2+][C@@H](C)Cn2ncc3ccccc3c2=O)cc1
",2.5657,0.698565493167,3.765959642462008
"O=C(c1cccc2cccnc12)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1
",2.8171,0.658328633547,3.1335749816416345
"N#Cc1ccncc1N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",1.47948,0.890754051157,4.206826464993327
"C[C@]1(c2cccnc2)NC(=O)N(CCOc2ccc(F)cc2Cl)C1=O
",2.7201,0.825048042921,2.728310351052045
"CC1CCC2(CC1)NC(=O)N(C[C@H](O)COc1ccc(F)cc1)C2=O
",2.0661,0.800574350897,3.210654960432942
"CC[C@H](C)NC(=O)c1ccccc1SCc1ccccc1
",4.5072,0.7605598501559999,2.162060537505374
"C[C@H]1CN(c2ccccc2C[NH2+]CC[S@@](=O)C(C)(C)C)C[C@H](C)O1
",1.9108,0.799674072439,4.368151533241322
"CCn1c(SCC(=O)N(C)Cc2ccccc2Br)nc2sc(C)c(C)c2c1=O
",4.60794,0.365271185291,2.419547005202123
"CN1CCC[C@](O)(C[NH2+]Cc2c[nH]nc2-c2ccc(Cl)cc2)C1=O
",0.7768,0.757527601338,4.0815695853166165
"Cc1ccccc1Nc1nc(CSc2nnc(C)n2C2CC2)cs1
",4.72224,0.618212966374,2.3547498608462067
"C[C@@H](CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1
",3.4041,0.8570508305169999,3.222935180599816
"CC(C)CC[C@@H](C)NC(=O)C(=O)Nc1cccc(Cl)c1F
",3.3585,0.803330518856,2.5905340539888897
"CCC(=O)N[C@H](Cc1ccccc1)c1sccc1C
",3.86652,0.8518907578720001,2.5486879118797745
"CCOc1ccccc1[C@@H]1Nc2c(C#N)cccc2[C@H]2C=CC[C@@H]21
",4.78348,0.792083675345,3.474569495279286
"CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
",1.4473,0.616252406559,3.020695433395788
"Cc1ccc(C2=NO[C@@H](Cn3nnc4ccccc43)C2)cc1
",2.93292,0.738858651252,2.710213410354637
"C[C@H](c1cccc2ccccc12)N1CCN(S(N)(=O)=O)CC1
",1.7219,0.943841957093,2.573579529843089
"Cc1cccc2c(CCNC(=O)N[C@@H](CO)c3ccccc3F)c[nH]c12
",3.19072,0.539957710871,2.790377674728134
"CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccccc4C(=O)OC)ncn3n2)cc1
",2.5457,0.469420850371,2.36350967139002
"COCCCCNC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1
",3.9595,0.7772209498039999,2.625349281502784
"Cc1ncsc1CC[C@@H]1CCCc2ccccc2[C@@H]1O
",4.07022,0.831398445007,3.200966710414418
"Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)n(C)n1
",2.48282,0.8501461530850001,2.8831034709755983
"CC(C)CC[C@@H](C)[NH2+]CC1CCC(C(N)=O)CC1
",1.6662,0.719903379907,3.80185256284534
"Cc1cc(N)nc(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)n1
",2.64052,0.6821760810840001,3.1166956439414535
"O=C([O-])c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
",2.5139,0.720570737135,2.6210716787477715
"Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C
",3.04084,0.65265736938,4.4670991551376655
"COC(=O)c1cc(S(=O)(=O)NCc2nc(C)c(C)o2)cn1C
",0.89504,0.8306880719230001,2.6114318317630283
"CCOc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(Cc3ccccc3C)c2=O)cc1
",3.97954,0.406470050848,2.472880928756896
"O=S(=O)(Nc1ccc(C2=NO[C@@H]([C@H]3N=NC4=C3CCCC4)N2)cc1)c1ccc(Cl)cc1
",4.4108,0.663571317091,3.878368517829622
"CC[C@H](C)NC(=O)c1cc(Br)ccc1F
",3.1165,0.8893788437260001,2.224359651261736
"O=C1CCC[C@H](OCc2ccc3c(c2)OCO3)C1
",2.4436,0.823529208299,2.7244926623684584
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)CC2=O)cc1
",2.99642,0.7455243895010001,2.7261105369687493
"Cc1cc(NC(=O)[C@H](C)SCc2cccc3c2OCCO3)on1
",3.01462,0.896248753697,3.085679207529556
"Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2ccc(Br)cc2)cc1
",4.40142,0.444517239533,2.618183911734372
"C=CCCCC(=O)[C@H]1CSCCS1
",2.7604,0.5165669026799999,3.756648018433381
"CC(C)CCNC(=O)NC[C@@H](O)C1CCOCC1
",1.1192,0.677038319225,2.8379474199881964
"c1ccc2c(c1)C[NH2+]C1(CCCC1)CN2[C@@H]1CCOC1
",1.6717,0.8500790108399999,4.460011167999385
"O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
",1.6932,0.653859391202,3.2653585123203523
"O=C(N[C@H]1CCOC2(CCCC2)C1)C1=Cc2cc(F)ccc2OC1
",3.2095,0.891414547137,3.6826811436309335
"COc1ccc([C@H]2CCC[NH+]2C[C@H](O)c2cccs2)c(OC)c1
",2.2187,0.8535129666419999,4.310853607120244
"CCC1(CC)CC(=O)N(C[C@@H]2CCC[NH2+]C2)C1=O
",0.5251,0.757619566551,4.4092366507574265
"CN[C@]1(C(=O)OC)CC[C@H]([NH+](CC2CC2)C(C)C)C1
",0.3734,0.700074066065,4.933975447354184
"Cc1cc(OC[C@H](O)C[NH+]2CCCCCC2)ccc1C(C)C
",2.31702,0.846801500043,3.872962904532916
"Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21
",4.8369,0.472500579762,2.0228120819706312
"O=C(Nc1ccc(NCc2cc(Br)cs2)cc1)C1CC1
",4.4712,0.798275775381,1.99622267798253
"O=C(COc1ccc([N+](=O)[O-])cc1Cl)NC[C@H]1COc2ccccc2O1
",2.5832,0.610707928516,2.6231535583040166
"Cc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c(=O)n2N)cc1
",2.72452,0.7188001530500001,2.2372571694235384
"CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1
",3.17172,0.7682229899779999,3.57467863738536
"O=C(CSCc1ccccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2
",3.1548,0.669517050626,2.2128744125405837
"COc1ccccc1N1CCN(C(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)CC1
",1.53904,0.573259620597,2.4667267552708068
"COc1ccccc1/C=C/C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCSC1
",3.2215,0.729407103541,3.276189486349112
"O=C(NC[C@H](c1ccco1)N1CCc2ccccc21)C(=O)Nc1ccccc1
",3.1383,0.663061276471,2.668989039597033
"CC(=O)SCC(=O)[C@H](C#N)c1ccccn1
",1.53758,0.7971627270430001,3.148041056757201
"O[C@@H](COc1ccccc1)CSc1ccc2ccccc2n1
",3.7668,0.6830159860420001,2.427762522780672
"Cc1ccc(NC(=O)[C@@H](C)N2CCO[C@H](c3ccccc3)C2)c(F)c1
",3.53462,0.902433493906,2.7410180439033263
"Fc1cccc(Cl)c1[C@@H]1[C@@H]2[NH+]=c3ccccc3=C2CCN1Cc1ccccn1
",1.7544,0.741285698923,4.009639225681632
"CCCC[C@@H]1NC(=O)N(CC(=O)Nc2ccnn2C2CCCC2)C1=O
",2.0473,0.7412740526430001,2.9644446646257947
"O=C1CN(c2ccccc2)C(=O)N1CN1CCCSCC1
",1.8516,0.8048191855760001,2.471349042878576
"CCc1ncc(C(=O)N2CCC[C@H](c3nc(-c4cccnc4)no3)C2)cn1
",2.5038,0.700405348735,2.944675576087468
"O=C1/C(=C\c2cccs2)C([O-])=NC(=S)N1c1ccccc1Cl
",2.8754,0.614911740285,2.9631151686011488
"Cc1cccc(NC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)c1C
",3.4529400000000003,0.663272223227,2.160475026287086
"CNC(=O)[C@H](C)Oc1cccc(C(C)C)c1
",2.3233,0.848155411177,2.2891177358920203
"O=C(C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1)N1CCC(O)CC1
",1.3618,0.747106416406,3.2220871446263017
"O=C1[C@@H](c2ccccc2)N(C2CC2)C(=O)[C@@H]2CCCCN12
",2.1134,0.837591857631,2.9381276654286257
"C[C@@H]1CCC[NH+](CCNC(=O)NC2CCN(C(=O)c3cnccn3)CC2)C1
",-0.3048,0.6818470646870001,4.128399770148088
"CNC(=O)[C@H](C)CN(C)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C
",2.0653,0.787230747017,3.765191620488073
"CCOC(=O)CCc1nc(C(C)(C)C)cs1
",2.9363,0.7539313427359999,2.2913753089798163
"COc1ccccc1OC(=O)CSCc1cccnc1
",2.929,0.598890202108,1.9658245487070864
"Cc1ccccc1Cn1cnc2c(nnn2C)c1=O
",0.8817200000000001,0.6920321515060001,2.2861720204475944
"Cc1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccccc4C)s3)C2)cc1
",4.81874,0.588162241841,2.6815690908571064
"Cc1nc2cc(NC(=O)CCC(=O)c3ccc(F)c(F)c3)ccc2o1
",4.01602,0.684493240519,2.144985741671148
"C[C@H]1[C@@H](C(=O)[O-])CC[NH+]1c1ccc(C(N)=O)cc1
",-1.5398,0.719783554437,4.998320468929533
"O=C(OCc1nnnn1-c1ccccc1)C1CCN(c2cnccn2)CC1
",1.4121,0.632514768384,2.3817080772226347
"Oc1ccc(C2CCCC2)nc1
",2.4448,0.689155319841,2.232162660308937
"CCC1(C(=O)[C@H](C#N)c2cccc(C)c2)CCCC1
",4.1417,0.779715846152,3.0706187778691305
"C[C@@](N)(C(=O)N1CCc2sccc2[C@@H]1C(=O)[O-])C(F)(F)F
",0.2035,0.8641744330660001,4.092777945148906
"C[NH+]1CCC[C@@H]2CN(C(=O)Nc3cnn(C(C)(C)C)c3)CC[C@@H]21
",1.169,0.8262307687620001,4.606145193658704
"O=C(CC1CCCCC1)Nc1ccc(F)cc1F
",3.8737,0.841905926914,1.7789891816480219
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N(CCO)Cc2cccnc2)C1
",1.2943,0.814815444275,4.15017477000456
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
",3.9194,0.886954654406,3.020111328624484
"COc1ccc(CC(=O)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1
",3.93712,0.681745472217,2.0012719011060724
"CCCn1nc(C(=O)N[C@H](c2ccccc2)c2ccccn2)ccc1=O
",2.5677,0.7410118437350001,2.6149270219214795
"Cn1c(C(=O)NCCNC(=O)c2ccccc2)cc2ccccc21
",2.3381,0.709413229781,1.854622770545204
"CCc1onc(C)c1NC(=O)C[C@H]1CCCN(C(=O)NCC(C)C)C1
",2.95162,0.817853634251,3.0696352435508505
"O=c1[nH]c2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O
",2.7569,0.7342485082369999,2.0583178979738346
"CC[C@@H](C#N)OC(=O)/C=C/c1cccc(OC2CCCC2)c1
",3.86658,0.571846907526,2.953496757776445
"Cc1ncsc1CNC(=O)c1cn(C)nc1-c1ccccc1
",2.78202,0.8008433386489999,2.2682134670768668
"COc1cccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
",3.3564,0.8058085554469999,3.2844328800827634
"Cc1nc2cc(N(C)CCOCC3CC3)c(N)cc2s1
",3.04972,0.648776025008,2.659412498688141
"COc1ccccc1[C@@H]([NH2+][C@H](C)c1ccc(NC(N)=O)cc1)C1CCCC1
",3.7417,0.675654777088,3.5563869598814293
"COc1ccc(-c2cc(/C([O-])=C(\C#N)C(=O)NC(C)C)sc2C)cc1
",2.8517,0.5039096846369999,2.9057991999775474
"CCCCC[C@H](C)NC(=O)[C@H]1CC(=O)N(C2CC2)C1
",2.0823,0.7203050412109999,2.8508709766866516
"O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/Nc1ccccc1Cl
",3.5051,0.387619378026,2.327114478198164
"CCOc1ccc(C2=CCN(C(=O)[C@H]3CCCN(C(=O)[C@H](C)CC)C3)CC2)cc1
",3.9857,0.7026509148960001,3.0910588914707784
"CNC(=O)NCC(=O)N[C@@H](C)[C@@H](C)C1CCCCC1
",1.6365,0.715830119195,3.1657564796452338
"Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c(C)n1C
",3.92392,0.7330432449809999,3.238076459982765
"CCCN(CCC)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
",3.2625,0.727987090372,2.1160813365110904
"CC[C@@]1(C(=O)[O-])CCCN(c2nc[nH+]c3c2CCCC3)C1
",0.521,0.829363521943,4.5135482298130665
"CCCOC(=O)C1(O)CCCC1
",1.2447,0.659168635579,2.4665065963728736
"c1cc([C@H]2C[C@H]3CC[C@@H]2C3)ccn1
",2.9852,0.629490858918,3.8895699960155965
"Cc1ccc(C[NH+]2CCC(O)(Cn3cnc4sc5c(c4c3=O)CC[C@@H](C)C5)CC2)o1
",2.09422,0.6703246492180001,4.2255538478435986
"CCCNC(=O)c1cccc(C(=O)N(C)C2CCCCCC2)c1
",3.6212,0.821830844675,1.9205679386543049
"Cc1nc(C[C@@H]2CCC[NH+](Cc3cccc(O)c3)C2)no1
",1.12122,0.896264235029,4.398663213978437
"COCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1
",1.9116,0.695471108502,3.633029227499346
"O=C(CNC(=O)c1cc2c(s1)CCCC2)NCC1(c2ccncc2)CC1
",2.5997,0.819920582871,2.5517987202328922
"O[C@@H](C[C@H]1CCC[NH+]1Cc1ccco1)c1cccs1
",2.0121,0.8822016323459999,4.783842173275322
"CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCC(=O)C(C)(C)C
",2.5323,0.741491209404,3.206553692505098
"CCCS(=O)(=O)N1CCN(CCNC(=O)c2sc3ccccc3c2Cl)CC1
",2.6419,0.731563705512,2.2917047067772938
"O=C(NC[C@@H](CCO)c1ccccc1)[C@@H]1C[C@@]12CCCc1ccccc12
",3.563,0.817402395354,3.8364947750962317
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)/C=C/c1ccco1
",2.5309,0.52475733817,3.0923253577363177
"CO[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
",2.021,0.8177365903039999,3.452387226874455
"COc1ccc(NNC(=O)c2cn(C)nc2C(C)(C)C)c([N+](=O)[O-])c1
",2.3913,0.634671467374,2.5230537620090203
"C=CCS(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)CC1
",3.912,0.705715345245,4.298477191369751
"CCS(=O)(=O)c1ccc(NC(=O)N2CCN(c3nc(C)cs3)CC2)cc1
",2.59922,0.8595212076350001,2.2197262228672443
"CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NCC12CC3CC(CC(C3)C1)C2
",3.7736,0.779026087453,3.7867467410588014
"N#Cc1cccc(S(=O)(=O)Oc2cccc(C=O)c2)c1
",2.13848,0.637337077805,2.193951784402428
"O=C1NCCN1CC[NH2+]C[C@]1(c2cccc(F)c2)CCOC1
",0.0724,0.750986085328,3.977676187721499
"Cc1cc([O-])c(C(=O)/C=C/c2c(C(C)C)nn(-c3ccccc3)c2Cl)c(=O)o1
",3.88042,0.465583354552,3.0778812709363894
"O=C(c1nc(Cl)ccc1Cl)N1CCN2C(=O)NC[C@H]2C1
",1.238,0.8025138061429999,3.0529493608162914
"Cc1cc(C[NH+]2CCC[C@H](CC(N)=O)C2)c(C)n1-c1nccs1
",1.22094,0.8744093787039999,4.524726599035377
"Cc1cc(Cl)cc(C)c1OC[C@@H](O)C[NH2+]C(C)(C)C
",2.05844,0.8742090656139999,3.6490421682900296
"CCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@@H](C)c3ccncc3)cc(C3CC3)nc21
",1.8681,0.707709889533,2.950993455818708
"CC[C@@]1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1
",2.88859,0.784377682173,3.7371111122958887
"Brc1csc(-c2noc(CSc3ncn[nH]3)n2)c1
",2.971,0.726014162993,2.8436299397800138
"CO[C@H](C)c1cccc(NC(=O)C(=O)N[C@H](C)c2c(C)noc2C)c1
",2.81474,0.807545757264,3.240243787960428
"Cc1ccc(C(=O)c2ccc(C[N+]3=CCCC3)cc2)c(C)c1
",3.91154,0.597207927403,2.6607387418021418
"NS(=O)(=O)c1ccc(F)c(C(=O)N2CCCC[C@H]2CC[NH+]2CCCC2)c1
",0.5366,0.7922265353829999,3.877353424450459
"C[C@@H](CNC(=O)N1CCC[C@H]1CN1CCOCC1)N(C)c1ccccc1
",2.0175,0.847346018329,3.1101346113831934
"C[C@@H]1[NH2+]CC[C@H]1C(=O)NC[C@@H]1CCCC[C@@H]1CO
",-0.1269,0.6757026234899999,4.5549983279232364
"Cc1c(NC(=O)C2(c3cccc(Cl)c3)CCC2)c(=O)n(-c2ccccc2)n1C
",4.19822,0.69097337452,2.3445347635975744
"CCCCCNC(=O)Cc1c[nH]c2ccccc12
",3.0168,0.745650479607,1.7835461952226837
"CCCC#C[C@](C)(O)C[NH2+][C@H](C)C(=O)[O-]
",-1.7573,0.5639767763229999,5.283073791019307
"CCNc1ncc(Cn2cccc([N+](=O)[O-])c2=O)s1
",1.6931,0.669903402225,2.6087766648597857
"COc1cccc(CNC(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)c1
",4.8789,0.387389284493,1.9914683189870104
"Cc1cccc(NC(=O)[C@H](C)N2CCN(CCS(C)(=O)=O)CC2)c1
",0.98422,0.83750312002,2.4328204902939934
"CC(=O)[C@H](NC(=O)CSc1ccc(O)cc1)C(C)C
",2.2141,0.7867680452879999,2.5033827836746454
"COc1ccnc(N[C@@H]2CCc3cc(N)ccc32)n1
",2.1668,0.825970063001,2.8477861403180023
"C[C@H]1[C@@H]([NH3+])CC[C@@H]1C[C@@H]1Cc2ccccc2S1
",2.7501,0.8514436261570001,4.643805583134698
"CN1C(=O)C[C@@H](C(=O)NCCc2cccs2)[C@H]1c1cccnc1
",2.0214,0.917217405229,3.145375496291967
"Cc1ccc(CC(=O)N(Cc2ccccc2)C[C@@H](O)c2cccs2)cn1
",3.75642,0.672438449604,2.723656252690711
"CC(=O)n1cnc2ccccc21
",1.6964,0.592156170077,2.1255085297336294
"O=C(Nc1cccc(Cl)c1)N[C@H](c1ccc(F)cc1)[C@H]1CCCO1
",4.5209,0.8156696971070001,2.82270102958848
"COC(=O)[C@H](C)[C@H](C)N1CC[C@H]([NH+]2CCCCC2)C1
",0.3271,0.76389277605,5.04323824936904
"COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)c1cc(OC)ccc1Br)C2
",2.5842,0.65316839908,2.3133179129742167
"CC(C)(C)c1c(C(=O)[O-])nnn1[C@@H]1CCOC2(CCC2)C1
",1.2133,0.828198428257,4.385781746076555
"C[C@H]1CC(N2CC[S@@](=O)C(C)(C)C2)C[C@@H](C)O1
",1.7853,0.7239773214380001,4.593240768446281
"CCc1ccc(C[C@@H]([NH3+])CC(C)C)nc1
",1.8431,0.791359971484,3.4558425687101426
"CCCOc1nc2ccccc2cc1/C=C/C(=O)N(CC#N)CC#N
",2.91256,0.568551305797,2.7652778883976605
"CCC(=O)N1c2ccccc2C[C@H]1C(=O)NCCC1=c2cc(OC)ccc2=[NH+]C1
",-0.5661,0.7203486159579999,3.741562061022605
"Cc1nc(C)c(C(=O)N[C@@H](C#N)c2ccccc2)o1
",2.28612,0.91376313795,2.9135798809170246
"Cc1noc(C)c1Cc1ccc(C(=O)NCc2ccccc2F)o1
",3.54434,0.759204694083,2.255393437474181
"C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)C[C@@H](C)O1
",1.6236,0.829483514599,2.7297638508941784
"CCCCC[NH+](C[C@H]1CCC(C)(C)C1=O)C(C)C
",2.4752,0.692046836137,4.644491009449908
"Cc1cccc(NC(=O)C(=O)NC[C@H]2C[C@@]23CCc2ccccc23)c1Cl
",3.60722,0.792400869756,3.696695877728746
"CC(C)[C@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1ccc2c(c1)CCO2
",2.6629,0.741463297387,3.596049766860752
"COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc([O-])c3cnn(-c4cccc(C)c4C)c3n2)cc1
",3.18986,0.38845440944,2.8753914986035753
"CCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",4.6227,0.525829583991,1.8684720605911629
"C[C@@H](C(=O)N(C)c1ccccc1)[NH+](C)Cc1ccccc1N1CCOCC1
",1.5894,0.8489230834229999,3.6122606861551567
"CC(C)C(=O)/C(C#N)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1C
",1.08318,0.609227024005,2.8986833831341627
"Cc1cccc(C)c1OCC(=O)N1CCN(CCOC(C)C)CC1
",2.25144,0.768680127601,2.0989636880313487
"Cc1ncsc1[C@@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1
",0.10882,0.817669738949,4.816535106292171
"O=C([O-])/C=C/C(=O)Nc1ccc2[nH]ncc2c1
",-0.1925,0.736975140695,2.787069466455941
"Cc1cccc(N(CCC#N)S(=O)(=O)c2ccc3c(c2)COC3)c1
",3.1342,0.8256457603399999,2.502809953311285
"NS(=O)(=O)CCNC(=O)c1cc(-c2ccccc2F)on1
",0.499,0.850478317485,2.250457413535617
"CO[C@H]1CCCC[C@@H]1Nc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
",2.9288,0.479831159356,3.2723782025317707
"c1cnc(Oc2ccc(CN3CCCC[C@@H]3c3[nH]cc[nH+]3)cc2)cn1
",3.1383,0.766596609608,3.65103307632677
"CCCNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccc(OC)cc1
",3.3483,0.645977136255,3.3569943305021708
"CCNC(=O)NC(=O)[C@@H](C)Nc1ccccc1C
",1.64112,0.765848277845,2.3365564874921194
"Cn1ccnc(NC(=O)c2ccc(COc3ccccc3C#N)o2)c1=O
",2.07628,0.7573948318449999,2.4046253314595027
"COc1ccc([C@@H]2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
",3.3507,0.764880570185,2.388980854619728
"Cc1c(Cc2nc(C(C)(C)C)cs2)cccc1C(=O)[O-]
",2.70332,0.8683458496109999,2.8747722056478486
"CCOCc1ccc(CNC(=O)C[NH+]2CCCC2)cc1
",0.518,0.7780279157860001,3.3041937794763183
"CC(=O)Nc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc1
",3.8648,0.61743414187,2.0846683082301407
"CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(CN2CCCC2=O)cc1
",3.6729,0.6497725929429999,2.0739489931443167
"C[C@@H](O)CC[NH+](C)Cc1ccc(Cl)c(Cl)c1
",1.779,0.837264591162,4.1759982985201
"CN1CCO[C@H](c2noc(Cc3ccc(O)cc3)n2)C1
",1.3691,0.921654023643,3.024874834480558
"C[C@H]1CCC[C@@H](NC(=O)NC[C@@H]2CCO[C@@H]2c2ccccc2)[C@@H]1C
",3.8881,0.8511287090719999,3.6068422275981415
"C[C@H]1Cc2ccccc2[C@@H]1NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1
",3.2132,0.826955219696,3.461710982530564
"CC(C)Cc1cc(-c2nccn2-c2ccc3nccnc3c2)n[nH]1
",3.4041,0.613183802171,2.707601375418589
"Cc1ccc([C@@]2(O)CN(c3cccc(C)c3C)C3=[N+]2CCCC3)c(C)c1
",4.18048,0.7912008176340001,3.2833799787181084
"COc1c([C@H]2CCCN2C(=O)[C@@H]2CCc3ccccc32)c(C)nn1C
",3.13062,0.851575496496,3.33080374271156
"COc1ncccc1NC(=O)NC[C@]1([NH+](C)C)CCC[C@@H](C)C1
",1.3051,0.774428614547,4.070892279508752
"Cc1cccc(-c2nccc(Nc3cccc(C(=O)NC(C)C)c3)n2)c1
",4.3338199999999985,0.69119737234,2.050861713995886
"Cc1cc(Cl)c(S(=O)(=O)N[C@@H](C)C2CCCC2)cc1N
",3.0876200000000003,0.8280761904520001,2.8000650201569504
"C[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(F)nc1
",3.7349,0.7247491228740001,2.4203631236134733
"Cc1ccc(Br)cc1/C([O-])=C(/C#N)C(=O)Nc1ccccc1
",2.9912,0.5165831774090001,2.5287256270480434
"Cc1ccc(C)c(OCc2ccc(C(=O)[O-])cc2)c1C
",2.55436,0.8550004746879999,2.2469510401466817
"Cn1cc([C@@](C)(O)CNc2ccc3cc(C#N)ccc3n2)cn1
",2.15958,0.7736576801649999,3.180532784721596
"CN[C@]1(C#N)CCC[C@H](n2cc(Cl)cn2)C1
",2.13338,0.8621390905949999,3.9268394434217115
"CN(C(=O)C[C@@H]1SC(=O)N(c2ccccc2)C1=O)c1ccccc1C(=O)[O-]
",1.6716,0.785408647965,3.142100417372765
"Cc1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)o1
",1.60082,0.84398677895,2.803574574662424
"CC#CC[C@H]([NH3+])[C@H]1CSCCS1
",0.8589,0.6831378611929999,5.327253343960856
"COCC[NH+](C)C[C@@H]1CCCN1C(=O)[C@@H]1CCOC1
",-0.825,0.7180946085809999,4.456019187927336
"CCCNC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2C)c1
",3.91482,0.709702451866,1.8077033240887288
"O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Oc1ccccc1C(=O)[O-]
",1.8356,0.819771897869,2.331689141546793
"CN(CCOCC1CC1)c1nc2ccccn2c1CCl
",2.9359,0.575393060404,2.7024664026788865
"C[C@@H](C1CC1)N(C(=O)CSc1nc2c(cc1C#N)CCCC2)C1CC1
",3.71368,0.7094662236839999,3.2263189224806164
"O=C(CSC1=Nc2ccccc2C2=N[C@H](CC3=c4ccccc4=[NH+]C3)C(=O)N12)NCc1ccccc1
",0.6495,0.5372010239339999,3.8487442152157527
"NC(=O)c1cccc(OCCC(=O)N[C@@H]2CCCOc3ccccc32)c1
",2.5845,0.832034153607,2.532108560383019
"Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4C(C)C)ncnc32)cc1
",4.97812,0.3389711552090001,2.2671058753142184
"COCCN1C[C@@H](C(=O)NCc2cc(N(C)C)[nH+]c3ccccc23)CC1=O
",0.831,0.794731633892,3.688892393081266
"CO[C@H](C)C(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1
",1.72412,0.8288035200730001,2.634855498861983
"C[C@@H](Sc1nnc2ccc(C(F)(F)F)cn12)C(=O)Nc1cccc(Cl)c1
",4.5208,0.62535946561,2.7249094834599425
"OC[C@H]1CCC[C@@H]1Nc1nc2ccccc2o1
",2.4007,0.85301533442,3.0876101652985497
"O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)NCc1ccccn1
",2.2118,0.7030412949160001,2.8850076263794566
"CCCN(CC[NH+](C)C)C(=O)c1cnn2c1nc([O-])c1ccccc12
",-0.0472,0.702289735783,3.6502228845282914
"CC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1cccc(F)c1)CC2
",1.9876,0.917900935619,2.3253344845122967
"COc1c(Cl)cc(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1Cl
",4.4849,0.6282633687470001,2.8036233028947084
"Cc1csc(-c2ccc(NC(=O)N[C@@H](C)c3ncc(C)s3)cc2)n1
",4.76614,0.6748863615440001,2.82084877083698
"C[C@@H](/N=C1\SCCN1C(=O)c1ccc(NC(N)=O)cc1)c1ccccc1
",3.4834,0.8467525332979999,2.908036302586762
"Fc1ccc2c(c1)CCN(c1cc(-n3ccnc3)ncn1)C2
",2.3641,0.728546058046,2.503220871979656
"O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cc(-c2ccc(Cl)cc2)no1
",4.5228,0.444887011752,2.364896100009755
"CSc1ccnc(-c2nc([O-])c3cc(F)c(F)cc3n2)c1
",2.7655,0.677421989685,3.031625367498662
"C[NH+]1CC[C@@H](N2CC3(CCC2=O)CC[NH+](Cc2c[nH]cn2)CC3)C1
",-1.5158,0.666919559164,6.165717612213526
"CCCN(CC)[C@@](C)(C[NH3+])CC(C)C
",1.765,0.67336026612,4.018564425842265
"O=C(C[C@@H](c1ccccc1)c1ccco1)N1CCC2(CCC(=O)N2OCc2ccccc2)CC1
",4.917,0.482740590284,3.625550157338656
"COc1ccc(CC[C@@H]2CCCCN2c2cncc(C(N)=O)n2)cc1OC
",2.5844,0.80352055404,2.8458162455445937
"CCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccco1
",4.8343,0.525040930992,2.7435225550245868
"CC(C)C[NH+](CCN(C)C)[C@H]1CCC(C)(C)[C@@H]1O
",0.6384,0.744092930285,5.026232042462381
"Cc1ccc(NC(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1C
",3.78274,0.8508927181020001,2.2351730129913765
"CCOc1cccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)c1
",3.76212,0.789304459233,2.2478530837102983
"CCc1ccc(C(=O)/N=C(/NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCO3)cc1
",3.3546,0.585730777335,2.9124487164224853
"COc1ccccc1NC(=O)/[NH+]=C1/N=N[C@@H](c2ccccc2C)S1
",2.86992,0.8941677119570001,3.7240716608625535
"O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1
",3.8055,0.333958613355,4.125957115017436
"Cc1cccc2c(=O)[nH]c(CSc3nc4cc(Cl)ccc4n3C)nc12
",4.06392,0.531843262623,2.407748744302319
"O=C([C@@H]1CCOC2(CCOCC2)C1)[C@H]1COCCO1
",0.9467,0.75839276758,4.352035290209562
"CNC(=O)[C@H](C)C[NH+](C)Cc1cccc(-c2cccnc2)c1
",1.1454,0.8508198140819999,3.8185086180641066
"CCC[NH2+]C[C@@H](C)[C@H](C)[NH+]1CCCC(C)(C)CC1
",1.0794,0.672684421369,5.885587658882438
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2cnccc2OC)C1
",-0.4457,0.748333091484,3.9176339496624233
"C#CCN1CCN(CC(=O)N2CCN(CC#C)CC2)CC1
",-0.9854,0.6530981999459999,2.499756697355245
"COc1ccccc1NC(=O)c1ccc(=O)n(Cc2ccc(C)cc2)n1
",2.86092,0.762894948043,1.867315975950147
"CCC(=O)Nc1cc(C)nn1-c1cccc(Br)c1
",3.29172,0.929302553344,2.0457868106072983
"Cc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1C#N
",2.6886,0.869116241992,2.1617221156841744
"C[NH2+][C@H]1COC[C@@H]1c1nc(-c2cc(F)cc(Br)c2)no1
",1.3138,0.923189327885,4.1900974517239264
"C[C@H]1CC(C(=O)Nc2cccc(N3CCCC3=O)c2)C[C@@H](C)O1
",2.9555,0.923697683506,3.1812730154042663
"CC(C)c1ccccc1NC(=O)N[C@@H](CN1CCOCC1)c1ccccc1
",4.005,0.782475120785,2.501781695479273
"Cc1c([C@@H](C)[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)cccc1[N+](=O)[O-]
",2.25832,0.6383613208410001,4.392843579094038
"O=C(Cc1ccccc1Cl)NCc1nn(C2CCCC2)c(=O)c2ccccc12
",4.0239,0.6836583643449999,2.261946006201123
"C[NH+](C)C(C)(C)CNC(=O)COc1ccc2ccc(=O)oc2c1
",0.2111,0.76535550471,3.070177135611196
"O=C1CNc2ncnc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2N1
",2.0106,0.659121681319,3.170385533419706
"O=C(NCc1nc(C2CC2)no1)c1cc2c([nH]c1=O)CCC2
",1.054,0.890671065497,2.6259277527911533
"COc1ccc([C@H]2CCN(C(=O)NCc3cccc(OCC(F)F)n3)C2)cc1
",3.4332,0.769207986326,2.8733033078897137
"Cc1ccc(C)c(CC(=O)Nc2ccccc2C(=O)NC(C)C)c1
",3.62284,0.859569460464,1.8076649718221864
"Cc1nc(COc2ccc([C@@H]3NC(=O)c4c(C)cccc4N3)cc2)no1
",3.11954,0.7416166623649999,2.991446406536866
"COC(=O)[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
",2.9019,0.482692552698,2.6179149664366594
"CC[C@H]1CN(C(=O)c2ccc(C(C)=O)s2)CCC(=O)N1Cc1ccccc1
",3.604,0.7215820796950001,2.7981146602877445
"CCS(=O)(=O)C[C@@H](C)N[C@@H](C)c1ccc(Cl)c(Cl)c1Cl
",4.1206,0.7485021826989999,3.314393153997361
"COc1ccc(C)cc1NC(=O)Cn1nc2c3ccccc3ncn2c1=O
",1.99992,0.601921627484,2.201484403396462
"COc1ccc(C[NH+]2CCN(C[C@@H]3CCCC[NH+]3C)CC2)c(OC(F)F)c1
",0.0643,0.715451876156,5.082990156684627
"Cc1c(Cl)cccc1S(=O)(=O)N[C@@H](CO)C(C)C
",1.94362,0.876145259032,2.7038428831633183
"Cc1ccc(NCC(=O)NNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)cc1
",1.0481200000000002,0.532997240472,2.2147719552170866
"COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1c(C)csc1=O
",1.66072,0.7878705533339999,2.2204838153621638
"O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(=O)n(Cc2ccccc2)n1
",2.9902,0.500860543301,2.3071653430506007
"COc1ccc2c(c1)CCc1cc(C(=O)O[C@H]3C[C@H](C)OC3=O)sc1-2
",3.3831,0.7720069634319999,3.3825610558209847
"Cc1ccc(Cl)cc1Nc1ncnc(N2CCC(C)CC2)c1N
",4.00052,0.857979325052,2.238565098417622
"COc1ccccc1C[NH+](C)C[C@@H]1CCC(C)(C)[C@H]1O
",1.507,0.864082406179,4.351181237929455
"COc1cccc(CNC(=O)COc2ccc3ccccc3c2)c1
",3.5436,0.737341605723,1.665245111682326
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1cc(Cl)nc(Cl)c1
",3.8081,0.7640503388590001,2.8793888664178398
"O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
",4.6625,0.296801229254,2.351998085794664
"CC[C@H](Br)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
",3.85658,0.822102178194,3.2971165388168324
"CC(C)C(=O)Nc1ccc(C(=O)N2CCc3noc(-c4ccccc4)c3C2)cc1
",4.1346,0.699978343478,2.3019075535879523
"C[C@@H]1CCC[C@H](CNC(=O)NC[C@@H]2CCC[C@@H]2O)C1
",2.2729,0.733707294487,3.4244176674769538
"CN(C[C@@H]1CCC[NH+]1C)C(=O)N[C@H]1COC[C@]1(C)C(=O)[O-]
",-2.5401,0.632247044937,5.512945407812405
"Cc1ccc(F)c(O[C@H]2CC[C@]([NH2+]C(C)C)(C(=O)[O-])C2)c1
",0.5259199999999999,0.878375629053,4.340509487290973
"O=C(c1cnc2nc([O-])[nH]c(=O)c2c1)N1CCC(OCc2ccc(F)cc2)CC1
",1.3522,0.719215587839,2.8247016221699752
"CC(=O)N[C@@H]1Nc2cc(NC(=O)[C@@H]3N=NC4=C3CCCC4)ccc2S1
",3.2249,0.761873022957,4.114765281173098
"CCCc1cc(NC(=O)N[C@H](C)c2ccc3c(c2)OCO3)n(C)n1
",2.984,0.874511027531,2.841768680339241
"C1CC[NH+](CC[NH2+][C@H]2CCC[C@H]2[C@@H]2CCCC[NH2+]2)CC1
",-1.0968,0.603031176581,6.446355014153233
"Fc1c([C@@H](Br)Cc2ccccn2)cccc1C(F)(F)F
",4.9182,0.542622155618,2.8910048802968102
"CCNC(=O)C[NH+](CC)Cc1cn2cc(C)ccc2[nH+]1
",-0.39728,0.768759544772,5.053681503673434
"O=C(Cc1ccc(CNC(=O)c2cnc3c(c2)NC(=O)CO3)cc1)Nc1ccccc1F
",2.6628,0.550626066387,2.3652165918942654
"O=[N+]([O-])c1c(Nc2cccnc2)ncnc1Nc1cccc(Cl)c1
",3.9204,0.5163871608199999,2.238919760511756
"COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccccc2)cc1
",3.9338,0.568607318969,2.8000234384991782
"COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)cc2)c1
",3.8018,0.5696129455300001,2.94842809342644
"CCNS(=O)(=O)c1ccc(OCC)c(-c2nc(CC)no2)c1
",1.9959,0.840742601935,2.303280734235937
"COc1ccc(N[C@H](C)CC(C)C)c([N+](=O)[O-])c1
",3.4499,0.6085930549840001,2.4726704199881957
"CC(C)(C)c1ccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
",3.4353,0.606371642106,2.917831979736807
"Cc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)NC4CCCCC4)cc3)n2)c1
",4.81392,0.502647458753,2.3535834472110846
"CCCC[C@H]1NC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O
",2.8591,0.7485582965109999,2.5409715392450423
"COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc(OC)c1OC(C)=O
",3.627,0.4207947402790001,2.366282100875681
"COc1ccccc1NCC(=O)Nc1ccc(OC)c2ncccc12
",3.3026,0.709342900793,1.91219931309972
"CNC(=O)C1=C2CCCC[C@H]2S[C@@H]1NC(=O)C1=NN=C(c2ccc(C)cc2O)C1
",2.42372,0.70653768186,4.213115739500796
"Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
",3.46774,0.818765309533,1.8897359038752075
"CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCC[C@@H]1C[C@H](O)c1ccccc1
",3.7353,0.8016688246160001,3.788652850432833
"N#CCCn1cc(C(=O)CSc2cccc3cccnc23)c2ccccc21
",5.0781800000000015,0.33618228769599995,2.408829954048341
"Cc1n[nH]c(S[C@H]2CCCC(C)(C)[C@@H]2[NH3+])n1
",1.39442,0.830595512572,4.795139093771361
"C[C@@H]1C[NH+](C2(C[NH3+])CCC(c3ccccc3)CC2)C[C@H]1C
",1.4956,0.852943207505,4.756009973120934
"Cc1ccc(CNc2ccc(-n3nc(C)cc3C)nn2)c(N(C)C)c1
",3.26566,0.7619968460969999,2.480191236176644
"N#CCSc1cccc(C(=O)N2CCCC[C@H]2c2ncc[nH]2)c1
",3.39278,0.856891978996,3.068515174547612
"CN(C[C@H]1CC[NH+](Cc2ccccc2)C1)C(=O)N[C@H]1CCCC1(C)C
",2.3115,0.8462349431720001,4.495866912143204
"CC[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C
",2.88782,0.639755024544,2.270951191221453
"CC(C)Oc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1
",5.009,0.425332884936,2.0290602275722858
"Oc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
",4.3814,0.728449585138,1.7260105084446806
"NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2
",3.9298,0.449057007037,2.2540429510021216
"COc1cccc(C[NH+]2CC[C@H](Nc3ccccc3)C2)c1O
",1.6701,0.7933445918590001,3.8749429310293664
"COc1cccc(SCC[C@H]2CCC[C@@]2(N)C#N)c1
",3.19858,0.826505069836,3.627075809033793
"Cc1ccc(N(Cc2ccco2)C(=O)CN2CCS(=O)(=O)CC2)cc1
",1.85162,0.8171321404090001,2.4173688959816264
"COc1ccc(N2CCN(c3ncnc(Nc4cccc(C)c4)c3N)CC2)cc1
",3.44602,0.6760882784209999,2.131880855587159
"NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
",0.4066,0.8758474099879999,2.0895613114353733
"CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(C)cc1)S(C)(=O)=O
",2.90702,0.812884861663,2.7124967250650744
"C[C@H](OC(=O)c1sccc1S(=O)(=O)N1CCCC1)C(=O)c1ccc(Cl)cc1
",3.6142,0.505969106488,2.645230263526612
"CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321
",3.1374,0.4493349862610001,6.074316432966031
"CCC[NH+](Cc1ccn[nH]1)[C@H](C)c1cc2ccccc2o1
",2.712,0.727451645311,4.2606397587451434
"CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCc1ccno1)CO2
",1.2801,0.876263289429,3.1775346678645784
"O=C(NCc1ncc[nH]1)Nc1cc(N2CCCS2(=O)=O)ccc1F
",1.4104,0.780334225196,2.6492228492388867
"C[C@H]1Cc2cc(C(=O)[C@H](Br)CC(=O)[O-])ccc2O1
",1.0962,0.624751106677,3.669626645242687
"CCS(=O)(=O)CC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1
",-0.0277,0.79226646072,2.9420387193235555
"Cc1nc(CN(C)C[C@@H]2CCCO2)sc1C
",2.37074,0.808252030537,2.8997100078061533
"Fc1ccc([C@@H](CBr)Cc2cccs2)cc1
",4.6084,0.691328043763,2.69448264994662
"C[C@H](S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1
",0.1173,0.38974606536,4.19722833627017
"CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(C)cc2)NC(=O)N1
",4.22344,0.727240969462,2.531911406536864
"CC[C@@H]1CN(C(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)CC[C@H]1c1ccccc1
",4.3134,0.7466198729000001,3.2668568817676515
"CCCNC(=O)NC(=O)C[NH+]1CCc2nn(C)c(=O)cc2C1
",-2.0429,0.633687225475,4.209390614739155
"CC(C)[C@H]1CN(C(=O)CCc2cnn(C)c2)c2ccccc2N1
",2.8360000000000003,0.93765055938,3.0474435539523643
"COc1ccccc1N1CC[NH+](C[C@@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1
",1.9924,0.75020297764,4.4210201129862865
"O=C(N[C@H]1CC(=O)N(CC2CCCCC2)C1)c1scc2c1OCCO2
",2.4303,0.890871786149,3.1872786485080145
"CCOc1cc(/C=C(\C#N)c2nc(-c3ccc(C#N)cc3)cs2)ccc1O
",4.85026,0.61757865458,2.479150137662197
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)NCc2ccnn2C)cc1
",1.7723,0.787185414567,2.2242498983840004
"COC(=O)[C@H](CO)NC(=O)c1ccc(CCl)cc1
",0.6891,0.621000759649,2.331410804603582
"CN1CCN(CC(=O)Nc2cccnc2)c2ccc(F)cc21
",2.1156,0.946694656878,2.2231101703735714
"O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.7178,0.600522342963,2.2942988634986805
"CCOCc1ccccc1NC(=O)N1CCN(c2cc(C)[nH+]c(C)n2)CC1
",2.40314,0.8774991880399999,2.979012475324536
"N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1
",3.41108,0.756258854821,2.769079334181592
"CCN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@H]1c1ccc(Cl)cc1
",2.7331,0.768090695626,3.282381999403693
"CC(C)N(C(=O)[C@@H]1CCC(=O)N1)C1CCC1
",1.0545,0.7893896931559999,3.003521313709552
"CCCCO[P@@](C)(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
",2.49,0.579527283242,5.216536611111755
"Cc1ccc(CN2C[C@@H](C(=O)NCC(=O)NC3CC3)CC2=O)cc1
",0.73832,0.821576515211,2.437458951832454
"CC[C@@H]([NH2+]Cc1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1
",3.5131,0.8218791460770001,3.2270286613567354
"CC(C)(C)[C@H](Cn1cccn1)NC(=O)CCl
",1.6528,0.824748366627,3.1053324049438977
"O=C(Cc1ccccc1)NCC(=O)N[C@@H]1C[C@@H]1c1cccc(Cl)c1
",2.6710000000000003,0.844255063414,2.669255544638649
"CCN(Cc1cnn(C)c1)C(=O)c1ccc2c(c1)COCO2
",1.9489,0.870763851857,2.440160719824121
"C[C@H](c1ccccc1)N(C)C(=O)Nc1ccc(NC(=O)C2CC2)cc1
",4.26,0.821410353874,2.275123757645451
"Cc1ccccc1[C@H]1C=NN=C1[C@H]1CCCN(C(=O)CCCc2ccccc2)C1
",4.78052,0.672397383757,3.3735412289611206
"O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(Cn2cc(Br)cn2)o1
",4.3576,0.452023193823,2.5378050823304883
"C[C@@H](C[NH+](C)C)Nc1ccc(/N=N/c2c[nH]c(=O)[nH]c2=O)c2ccccc12
",1.5767,0.501387681026,3.9776502878181086
"Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O
",4.8722,0.27090630713,2.355147468315165
"O=C(Oc1cccc(F)c1)c1cc2ccccc2oc1=O
",3.1513,0.406209119481,1.9169628512014008
"CC(C)(C)c1n[nH]c2c1CC[C@@H](C(=O)[O-])C2
",0.562,0.767616876805,3.8953263226540944
"COC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1
",1.84338,0.7653200097689999,3.387524423667217
"CC(C)[C@@H](NC(=O)c1cccc(C#N)c1)c1nc2ccccc2[nH]1
",3.5616800000000004,0.752784848417,2.598795150927476
"CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=Cc2ccccc2OC1
",3.6767,0.4881080321670001,3.584993252231968
"C[NH2+][C@H](C)CC(C)(C)[C@H]1CCOC2(CCOCC2)C1
",1.9602,0.852033713469,5.091687684984599
"O=C(Cn1cnc([N+](=O)[O-])n1)O[C@H]1C=C(c2ccc(Cl)cc2)CC1
",2.6289,0.465980910081,3.2886919835066624
"O=C(N[C@@H](c1ccccc1)C1CCCCC1)c1cccc(CN2CCCC2=O)c1
",4.8604,0.732361360617,2.5723366802233887
"Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)/C=C/c1ccco1
",5.001519999999998,0.281956373311,2.622774699244273
"COC[C@H](O)CNC(=O)N[C@H]1CCC[C@@H]1c1ccc(F)cc1
",1.7683,0.755264145619,3.129740665278576
"COc1cc(C=O)c(-c2cc(OC)c(OC)cc2C=O)cc1OC
",3.013,0.719121586829,2.202168413291922
"CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1
",3.82172,0.454289866977,2.147858083914388
"Cc1ccccc1NC(=O)N1CCC(Oc2c(C)cccc2C)CC1
",4.68716,0.843031169925,2.0110505861224723
"Cc1cc(C)n2cc(CN3CCN(c4cccc(Cl)c4)CC3)nc2n1
",3.32174,0.708908196657,2.3473858515612585
"COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1
",1.7712,0.8163007023309999,1.8551234769793192
"COc1ccc(/C=N/NC(=O)c2cc(C)nn2C)c(C(=O)[O-])c1OC
",-0.12688,0.593651959054,2.847739018982072
"CN(CC(C)(C)O)C(=O)CCn1ccnn1
",-0.1025,0.7840342911239999,2.8658490120209614
"O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)Nc1ccc(Cl)c(Cl)c1
",3.89,0.542734949817,2.129650484816654
"COC(=O)c1c(C(=O)OC)c(-c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)n2c1CCC2
",3.698,0.544533117057,2.527512216635481
"O=S(=O)(CC1CCC1)[N-]c1cccc(-c2cn[nH]c2)c1
",3.2118,0.904130019709,3.4972477791971053
"CCC[NH2+][C@H](c1cccc(Cl)c1F)[C@H](C)CC
",3.5397,0.784968767229,4.1320602254992185
"CC1(C)CCC[C@@H]1NC(=O)[C@H]1CCC[C@H](C[NH3+])C1
",1.7296,0.7965617382019999,4.168363413984478
"Cc1ccccc1CN(C)C(=O)[C@@H](C)Oc1cccnc1[N+](=O)[O-]
",2.72412,0.5977197423430001,2.7067834273569304
"CCc1nc(CN(C)[C@H](C)c2nc(-c3cccnc3)no2)cs1
",3.3435,0.677953061781,3.0374568299071782
"CCc1ccccc1NC(=O)CN1CC[NH+](C[C@H](C)CC)CC1
",1.4341,0.806148665839,3.66252592081627
"CO[C@@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)NCC1(O)CCCCC1
",3.4104,0.717961254281,3.186186917872812
"COC(=O)c1csc(N2N=C(c3ccccc3O)C[C@@]2(O)C(F)(F)F)n1
",2.5006,0.785242208248,3.3543399276636268
"CC[C@@H]1CCC[C@@](C#N)([C@](C)(O)Cc2ccccc2)C1
",4.09028,0.8625580858700002,3.8047851240433417
"COc1cccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1
",3.4038,0.7205901680410001,1.9250786334369163
"CC[C@@H](NC[C@H]1CCCCC[C@@H]1[NH3+])c1nccs1
",2.3746,0.806154156939,4.1119265974164305
"CC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C1C(=O)N(C)C(=O)N(C)C1=O
",1.22072,0.642683816675,2.6485066215857405
"CCn1ncc(NC(=O)c2cccc(OC)c2)c(N2CCCCC2)c1=O
",2.5144,0.8895329510240001,2.2382918595260306
"Cc1ccsc1C(=O)NNC(=O)NCC1([NH+](C)C)CCOCC1
",-0.30578,0.587236023528,3.6090546768199885
"O=C(c1ccc(OCC(F)F)nc1)N1CC[C@H](Oc2cc[nH+]cc2)C1
",1.8331,0.8026818438429999,3.832083153249848
"CCC[NH2+][C@H](C)C[C@@H](C)Cc1nc2ccccc2n1C
",2.5039,0.825872510507,3.968561159069212
"CCC[C@H](C)C(=O)NC[C@@H](C)[NH+](C)C
",0.0718,0.643573136263,4.314306169150132
"CNC(=O)c1cccc(NC(=O)N(CC[NH+](C)C)Cc2cccnc2)c1C
",0.92822,0.6884979996259999,2.941221346453405
"NC1=[N+](CCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)C[C@@H]2CCCC[C@H]12
",3.0517,0.628658094611,3.7512580887525586
"C=CCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S
",3.1781,0.5053036682190001,2.3775340713605497
"N#Cc1c(F)cccc1N1CCN(Cc2cscn2)CC1
",2.47608,0.87273424111,2.3611381979857637
"COCc1cc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)ccc1F
",2.4085,0.859071030305,2.70183656038302
"N#Cc1cccc(C(=O)OCc2nc(C3CC3)cs2)c1
",3.24918,0.795393193186,2.3444655929622886
"CC(C)N(C(=O)Cn1nc(-c2cccs2)ccc1=O)C(C)C
",2.6172,0.8484778752840001,2.4206864341098324
"Cn1ncc2c1CCC[C@H]2N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.4527,0.847709076043,4.638093546901698
"C[NH+](C)CC(=O)Nc1cccc(Cl)c1Cl
",1.0764,0.835026236225,3.1537481188039163
"Cc1csc([C@@H](C#N)C(=O)[C@H](C)Sc2ccc(Cl)cc2)n1
",4.462,0.723440599287,3.2999584611845942
"COc1cccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)o2)c1
",2.1325,0.769157880629,2.6326659847994875
"CCN(CC)Cn1c(=S)sc2ccccc21
",3.73159,0.7442222094580001,2.4904992445791017
"COc1ccc(CNC(=O)N(C2CC2)[C@@H](C)C2CC2)cc1Br
",3.9302,0.800045438721,2.7862087357984238
"Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cccnc1)CC(=O)N2
",3.65952,0.5755254554879999,3.161515556334436
"O=C(CSc1nc(=O)[nH]c2c1CCCC2)NCc1ccc(Cl)cc1
",2.7106,0.629404857318,2.3404722688729613
"C[NH+]1CCN(c2ncnc(Oc3cccc4cccnc34)c2[N+](=O)[O-])CC1
",1.06,0.551039479248,3.3921206363942344
"CC[C@@H](C#N)C(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",4.10188,0.736466366913,5.628081923432215
"Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccc1Br)C[C@@H](C)O2
",3.96802,0.752865820121,2.7480498829598083
"CC1=C2C(=O)CCCC2=N[C@H]1C(=O)N1CCC[C@@H]1c1cccs1
",3.3043,0.8215346982709999,3.804678992795465
"COc1ccc(CN(C(=O)c2cccnc2)C2CC2)c(OC)c1
",2.9036,0.815925773007,2.023994447530047
"Cc1ccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccco3)n2)cc1
",4.44752,0.410527069353,2.416933998696434
"C/C=C/C(=O)N1CCN(C(=O)N(CC)CC)CC1
",1.1685,0.71751009432,2.3480892093514125
"C[C@@H](NC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccncc1
",2.9163,0.8389330592219999,2.4887652455387475
"CCc1c(C)nc2ncnn2c1N1CCN(c2ccc(C)cc2C)CC1
",2.93856,0.720255096402,2.4723105705447423
"CCc1ccc(O)c(NC(=O)c2cc(C)no2)c1
",2.50332,0.814760012939,2.129647425991914
"C[C@@H](C(=O)Nc1ccc(F)cn1)c1ccc2ccccc2c1
",4.1161,0.7594486248289999,2.4254352193149082
"C[C@H](C(=O)Nc1nn(C)cc1C(N)=O)[NH+]1CCC(Cc2ccccc2)CC1
",0.3836,0.7013120236499999,3.895311218992198
"CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCCO3)c1
",3.3044,0.8376503809710001,1.8710803324143936
"N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2ccc(-n3cccc3)nc2)cc1
",1.23978,0.52463180932,2.900086772471335
"O=C(CCc1cccc(F)c1)N1C[C@@H](n2cccn2)Cc2ccccc21
",3.7854,0.6972223114830001,2.852795515848607
"CCC1=C(C)[C@H](C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)N=N1
",4.6451,0.668577696443,3.667648962286492
"CC(C)CCO[C@H]1CCN(C(=O)NCC(C)(C)[NH+]2CCCCC2)C1
",1.6804,0.7466645260510001,4.113967792245772
"CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2c(c1)COC2
",4.0675,0.623287936013,2.3515662650168743
"O=C(N[C@@H](C(=O)N/N=C\c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1
",3.6977,0.249373799254,2.9101454551079358
"CCn1c(CN(C)CCn2cncn2)nc2ccccc21
",1.7797,0.6971623424179999,2.3644226872669734
"CC[C@H](C)C[C@@H](C)[NH2+]Cc1cc(C(=O)[O-])cs1
",0.9997,0.801149129357,4.880848185365441
"C[C@H]1CC=C(C[NH2+]CCC2=c3ccccc3=[NH+]C2)O1
",-1.8027,0.63818869715,5.32936382763069
"CCOc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)c(C)c1
",4.20606,0.744938925841,1.9656107966162042
"Cc1nc2c(c(C)nn2C(C)(C)C)c(C)c1CCC(=O)N1CCN(C)CC1
",2.81816,0.826975984486,2.578188343292183
"CN(C(=O)c1ccc(-n2cncn2)cc1)c1cc(Cl)cc(Cl)c1
",3.8507,0.7002499304809999,2.234596577707564
"CCCO[C@@H]1CCC[NH+](Cc2cc(OC)c(O)c([N+](=O)[O-])c2)CC1
",1.673,0.5876669007399999,4.280539386299909
"C[NH2+][C@H]1[C@@H](OC[C@@H]2CCCCO2)CCCC1(C)C
",1.7126,0.837425543756,4.382692156065927
"C=C(C)COCCNC(=O)c1cccc(OC)c1F
",2.1568,0.610126893669,2.2129199494416767
"CN(CC(F)F)C(=O)C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
",1.9959,0.800231460693,2.3619929510021223
"CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1
",4.9354,0.5724276765990001,2.5650171461725755
"O=C(Nc1cccc(Cl)c1Cl)c1ccc(Cl)nc1
",4.2941,0.805990645024,1.8502957336842216
"Cc1nc2ccc(N(C)C(=O)c3cnn(Cc4ccccc4)c3)cc2s1
",4.1261199999999985,0.527623018598,2.303991335617507
"CN(C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O)c1ccccc1F
",2.56538,0.8052367418690001,2.93934671025658
"O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCC[NH2+]C1CC1
",2.0393,0.480659592623,3.4457783773262936
"CCCC[C@@H](O)c1ccc(Br)c2ccccc12
",4.8259,0.818538860235,2.4005090758368386
"C[C@H](Cc1ccccc1F)C(=O)Nc1ccc(CN2CCCC2=O)cc1
",3.7654,0.83320814537,2.4617036622541217
"Cc1nnc(-c2cc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)o1
",5.35482,0.479077560752,2.2588000280702847
"CCc1cc(C)n(Cc2ccc(F)cc2)c1C=O
",3.35882,0.7426973998649999,2.318079733684224
"CCCn1nccc1[C@@H]([NH3+])[C@H]1CSCCO1
",0.7081,0.8604124682500001,4.455310011983583
"COC(=O)C1CCN(C(=O)c2nc(-c3ccco3)sc2C)CC1
",2.73672,0.8029878659649999,2.3951480569975026
"Cc1ccsc1CN(C)C[C@H](O)c1ccc(S(C)(=O)=O)cc1
",2.62542,0.876083117248,2.743587966567654
"COc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cn1
",2.4649,0.915911696968,2.015601365862928
"COC[C@H](C)N1C(=O)c2ccc(C(=O)NC3CC3)cc2C1=O
",1.2097,0.839637906701,2.6021241204138086
"COc1ccc(NC(=O)[C@@H]2CCn3c(nc4ccccc43)C2)cc1
",3.2460000000000004,0.792567375449,2.47670290787641
"C[C@H](CCO)N(Cc1ccccc1)C(=O)[C@H]1C[C@@H]1c1c(F)cccc1F
",3.868,0.7891373749510001,3.336666611281303
"COCCn1cnn(C[NH+]2CCC(C(=O)c3ccc(Cl)cc3)CC2)c1=S
",1.84919,0.577696138655,3.616704541438713
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NC(C)(C)CC(C)(C)C
",3.8534,0.87305540235,2.886724226728606
"Cc1cccc(C)c1C[NH2+]C[C@H](O)CC(C)C
",1.77384,0.781524281585,3.7701428969070734
"CC[C@@H](CC(N)=[NH2+])[NH+]1CCC[C@H](C)C1
",-1.4138,0.399832201333,6.027973367206968
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)cc1
",3.63042,0.7084837843359999,2.7054853264692205
"CCOc1ccc(-c2nnc3ccc(S[C@@H](CC)C(=O)[O-])nn23)cc1
",1.8106,0.599556044302,3.198789843390692
"COc1ccc(F)c(F)c1C(=O)N1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
",0.3326,0.818857756732,4.3985498965577134
"COCC[NH2+]CC(=O)N[C@@H]1CCCOC1
",-1.5086,0.563250121459,4.043558551082845
"COC(=O)[C@@H](NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)c1ccccc1
",3.87734,0.661551714494,2.496869787179655
"C[NH+](C)CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1
",1.2889,0.7940835497409999,2.8063356011928158
"C[C@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)CC(=O)N2
",1.4534,0.85370465855,2.9109903940652937
"COc1ccc2c(c1)OC(=O)[C@H](CC(=O)NC1=CC3=CC=N[C@@H]3C=C1)[C@H]2C
",2.6733,0.655600295642,4.315553282497918
"Cc1cc(N2CCOCC2)nc(C2=CC[NH+](Cc3ccc(N4CCCC4=O)cc3)CC2)[nH+]1
",1.03972,0.772890820706,4.4854970555411535
"C[C@@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc(C(C)(C)C)cc1
",4.3503,0.504747222171,2.4713749512463568
"Cc1ccc(S(=O)(=O)NCC[NH+]2CCN(S(=O)(=O)c3ccc(C)c(C)c3C)CC2)c(C)c1C
",1.4048200000000002,0.615647972703,3.4572465769452245
"CCNC(=O)C1CCN(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)CC1
",3.3241,0.837616537325,2.559759862658209
"Cc1ccc(Sc2ncccc2C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1C
",3.10874,0.792156454832,2.9305537142291733
"CC(C)N(C(=O)Cc1ccccc1[N-]S(C)(=O)=O)C1CCC1
",2.9834,0.799828584191,3.2345744654005784
"COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",3.0341400000000003,0.658719865383,3.3220535853778523
"O=C(CNc1ccccc1)N/N=C\c1ccc(O)c(O)c1
",1.66,0.384800141153,2.010440543509093
"Cc1cccc(O[C@@H](C)C(=O)N[C@@H](C)c2nc3ccccc3n2C(C)C)c1
",4.57032,0.66535837957,2.8819633914498617
"C[C@H]1CCCN(C(=O)N2CC[NH2+][C@H](C)C2)C1
",0.1058,0.642094529847,4.25682098188325
"COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1
",4.22732,0.618093621873,2.2505586661400976
"CCC[C@H](CCO)CNC(=O)c1cnc2sccn2c1=O
",1.2845,0.81617345829,3.1140796770099377
"Cc1cc(CN(C)C(=O)NC[C@H](C(C)C)[NH+]2CCCCCC2)no1
",1.60792,0.836120408384,4.194130823244623
"CC[NH2+]Cc1c[nH]nc1-c1cc(C)c(F)c(C)c1
",1.91594,0.857835751956,3.8659495798380683
"O=[N+]([O-])c1ccc(N2CCC[C@H](O)C2)cc1
",1.5559,0.6143092954029999,2.3672853924215382
"O=C(CSc1ncc(CO)n1Cc1ccccc1)N1CCCc2ccccc21
",3.4952,0.636926885798,2.2797574508540333
"CCCC(=O)N[C@H](C)c1ccc2ccccc2c1
",3.8171,0.839245195935,2.101988180169192
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1cc(C)n(CCOC)c1C
",1.45964,0.808262892498,4.681572374183103
"CC(=O)Nc1cc2nc(NC(=O)C34CC5CC(CC(C5)C3)C4)sc2cc1C
",4.71802,0.769969211294,3.61951559821137
"CCC(C)(CC)[NH2+]CC(=O)N[C@@H]1CCCC[C@@H]1C
",1.8234,0.752149076864,4.133506708037036
"O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
",0.4771,0.8937069761700002,1.9215385975892405
"CN(CCc1ccccn1)C1(C[NH3+])CCC1
",0.7205,0.808094572838,3.115985398425256
"COc1ccc(CC[C@H](C)NC(=O)C(=O)Nc2ccc3c(c2)CCC3)cc1
",3.2599,0.7587114877310001,2.4838274343557813
"CCC[C@@H]1CN(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C[C@H]1NC(C)=O
",3.4716,0.845407677631,3.3625877652293465
"Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccnc3)no2)s1
",2.32222,0.702388918415,2.4537598913170307
"C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCN(CC(F)(F)F)C1
",1.1642,0.85396703611,3.6640612983809864
"O=C(NCc1ccccc1)Nc1ccc(-n2cccn2)nc1
",2.589,0.774345695433,1.9565811086660485
"C[C@@H]1CCN(C(=O)c2ccc(Cl)c(N3CCNC3=O)c2)c2ccccc21
",4.0236,0.837511180506,2.8978986726491325
"Cc1ccc([C@H](N)CCN2CCOC(C)(C)C2)cc1F
",2.63482,0.91812828985,2.8983861390380703
"COc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(O)c1
",2.7799,0.9000095774410001,1.891123527971919
"O=c1cc(C[NH+](CCc2ccccc2)[C@@H]2CCOC2)occ1[O-]
",0.1299,0.844372780985,4.646749684790037
"CCC[C@H]1C[C@](O)(C2(C[NH3+])CCC(CC)CC2)CCO1
",2.5251,0.813567560232,4.40918780742086
"Cc1nc(-c2ccc(NC(=O)C(=O)N[C@@H](C)c3cn(C)nc3C)cc2)cs1
",2.97634,0.67137944015,2.8030764173727647
"N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
",3.89408,0.7352409404539999,2.596365316436722
"CC(C)c1ccc(CN2CCC([NH3+])CC2)cc1
",2.0163,0.854706844797,2.544055043379018
"CCOC(=O)N1CCC[C@H](C(=O)N2CC[C@@H](C)C[C@@H]2C)C1
",2.5019,0.785508233791,3.146689815321285
"CCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)CCCC3)C(=O)OC
",3.1182,0.817741042821,2.7687342911989705
"CNc1cccc(CSc2nnnn2C2CC2)n1
",1.737,0.834024963955,2.5196316981812643
"C#CCNc1nc2nonc2nc1NCC#C
",0.103,0.736519138945,3.5399695645721114
"Cn1c(C(=O)NC[C@@H]2CCCO2)c(N2CCCC2=O)c2cc(F)ccc21
",2.353,0.912354119,2.9561760115264715
"C[C@@H]1CC[C@H](C(N)=O)C[NH+]1Cc1cc(Cl)ccc1N
",0.5909,0.7235933072600002,4.490274611990454
"C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNC(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)cc2)C1
",2.3624,0.6077409553700001,3.8463897876122513
"O=C(NCC[C@H](O)c1ccoc1)c1cccc(C(F)(F)F)c1
",3.1519,0.878838602005,2.7413782566054863
"C[C@@](O)(C[NH2+][C@@H]1CCN(CC(F)(F)F)C1)c1ccco1
",0.6871,0.854375033076,4.576527882345935
"CC[C@H](C#N)Oc1c(F)cc(C=O)cc1F
",2.45828,0.738925143107,3.244582852171089
"C[C@H](OC(=O)/C=C/c1ccncc1)[C@H]1CCOC1
",2.063,0.606034562965,3.308985092290145
"CCNC(=O)C[NH2+][C@H]1C[C@H]2CC[C@]1(C)C2(C)C
",0.9007,0.7635172139030001,5.298666701786097
"CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2ncc(C)s2)CC1
",1.51662,0.7496263091519999,4.325102358627207
"COc1ccc(C[C@@H](C)NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)cc1OC
",2.3327,0.713607053747,3.0538412742099883
"C=C(C)C[C@H](CCC(C)C)[NH2+]CC
",2.3407,0.5855657224,4.4260034544123465
"O=C(NCCc1cc(Cl)cc(Cl)c1)N[C@@H]1CC(=O)N(C2CC2)C1
",2.5984,0.849746653571,2.7627673631239613
"Cc1ccc(CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c(N(C)C)c1
",1.93572,0.872629838618,2.7858302805037827
"CC(=O)N(Cc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1)C1CC1
",3.9268,0.8432891299240001,2.2391635329781447
"COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccn2)CC1
",3.41602,0.5353761361029999,2.375602305001
"C[C@H](NC(=O)[C@H]1CC(=O)N(CC2CC2)C1)c1nc(C(C)(C)C)cs1
",2.8763,0.882049592404,3.3166094525367704
"O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
",0.8365,0.754581490041,3.0822700499139346
"C/C(=C/C(=O)Nc1ccc(C[C@@H]2NC(=O)NC2=O)cc1)C(C)(C)C
",2.3680000000000003,0.585688680993,3.0310009636667736
"CCc1nnc(-c2ccc(NC(=O)N3CC[C@H](C)[C@H](O)C3)cc2)o1
",2.5336,0.900628013032,3.025124450796429
"CC(C)[C@@H](CNS(=O)(=O)CC1CCCCC1)N1CC[NH+](C)CC1
",0.341,0.714807712166,4.066523372739347
"COC(=O)c1ccc(CN(C)C(=O)N2[C@@H](C)CCC[C@H]2C)cc1
",3.2879,0.789912837698,2.8714659058823777
"CC(C)c1nc(NC(=O)NCc2ccc(-n3ccnc3)nc2)n(C)n1
",1.8409,0.7425439931710001,2.749930109416079
"CCN(C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1)c1ccccc1C
",3.70944,0.829927151565,2.5248114499531447
"C[C@@H](Cc1nc(-c2cnccn2)no1)c1cccc(F)c1
",3.0119,0.72867322875,2.806571912032487
"C[C@@H](NC(=O)NCc1cccc([N+](=O)[O-])c1)[C@@H]1COc2ccccc21
",2.9587,0.639571169508,3.0687487047917332
"COc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
",2.97508,0.832962041004,2.3403887310687903
"CCOc1ccc2c(c1)[C@@H]([NH2+][C@H]1CCN(C(=O)OC)C1)CCO2
",1.3130000000000002,0.918316731081,3.987330741047213
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1
",3.0054,0.839073886804,3.3310126635929365
"c1ccc(C[NH+](Cc2ccccc2)C2CCC3(CC2)OCCO3)cc1
",2.9574,0.897184928538,3.7054244609421554
"O=C([O-])c1ccc(CN2CC[NH+]3CCCC[C@@H]3C2)c(F)c1
",-0.5578,0.845657288312,4.687298434659393
"Cc1n[nH]c(-c2ccc(C(=O)Nc3cc(-n4cccc4)ccc3F)cc2)n1
",3.96222,0.5577238330740001,2.4620123523705657
"Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1
",3.10282,0.906696729451,2.1847288819023842
"CCOc1ccccc1-c1cccc(C(=O)N2CC[C@@H](C[NH+](C)CC)C2)c1
",2.749,0.8121333515479999,3.4771348120292824
"Cn1c(C[NH3+])cc(=O)n(C)c1=O
",-2.1741,0.552396317971,3.3622050849810385
"C[C@@H]1CCC[C@@](O)(C2(C[NH3+])CCC(C(C)(C)C)CC2)C1
",3.3922,0.7852782822509999,4.298670866028919
"COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1
",1.912,0.73080124887,2.022799508926873
"CN(c1ccc2ccccc2n1)S(C)(=O)=O
",1.6306,0.8027663802060001,2.0629267970266536
"C[C@@H](N[C@@H]1CCCN(c2ccccc2F)C1=O)c1ccc(F)cn1
",3.2060000000000004,0.921541918193,3.0808430028326272
"CN(C)c1cc(N2CCC[C@]3(CCC(=O)N(Cc4cccnc4)C3)C2)ncn1
",2.3468,0.812083793253,3.653223942911636
"C[C@@H](NC(=O)CC1(O)CCCCC1)c1ccc(-c2cccnc2)cc1
",4.0111,0.8348797302009999,2.6883619994036945
"C#C[C@@H](C)OC(=O)[C@@H](C)c1ccc(OC)c(OC)c1
",2.3722,0.6038247853750001,3.0626765631816064
"Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4cccc5ccccc45)CC3)nn2)n1
",3.39474,0.505803984468,2.2690821651408584
"O=C(Nc1nnc(-c2cccc(Cl)c2)s1)[C@H]1CCCN1C(=O)COCc1ccccc1
",4.0048,0.559840321201,2.695645236060219
"[NH3+]Cc1cccc2c1ccn2Cc1cc(F)cc(Br)c1
",3.3331,0.748324846946,2.768563568670789
"CCc1ccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2)cc1
",3.57,0.42922390334,2.136611861653785
"C[C@H](Oc1ccc(F)c(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
",3.8171,0.8803870848280001,3.910935292677801
"C[NH+]1CCN(c2ccc(NC(=O)CCn3ccccc3=O)nc2)CC1
",-0.3932,0.804960125087,3.2794723900227964
"C[C@H]1C[C@@H]1NC(=O)c1c(F)cc(Br)cc1F
",2.8655,0.8844993690690001,2.9830064763887454
"CCC[C@@H]1SCCN1S(=O)(=O)CCC1CC1
",2.2913,0.7389690114149999,3.42302252528867
"O=Cc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1
",2.5728,0.677386756235,1.933637609512296
"C[C@@H](c1ccco1)N(C(=O)Nc1ccc[nH+]c1N1CCOCC1)C1CC1
",2.6878,0.889190883826,3.892790406536865
"Cc1cc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)n(C)n1
",0.99262,0.794894132845,4.2187324677155695
"CNC(=O)CC[NH+]1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
",2.1873,0.649181118293,3.996837908497025
"Cc1cc(C)cc(NC(=S)N2CCn3cccc3[C@@H]2c2cccs2)c1
",4.96844,0.6187491259560001,2.990761999403693
"COc1ccc(Br)cc1[C@H]1CCCN1C(=O)CSc1ccc([N+](=O)[O-])cc1
",4.8217,0.34211593192,2.6652280206116306
"CC1(C)Cc2ccc(C(=O)NC3(C#N)CC3)c(O)c2O1
",1.89168,0.866270549332,2.8542747697504107
"CC(C)(CNC(=O)CSc1nccn1-c1cccc(Cl)c1)N1CCOCC1
",2.8448,0.708568850519,2.5034492385612985
"NC(=O)c1ccc(C(F)(F)F)nc1Sc1cnccn1
",2.1405,0.942167665907,2.7193113198669625
"CC(=O)N1CCc2ccc(S(=O)(=O)NC3CCCCC3)cc21
",2.2066,0.930201296892,2.1757603298914727
"Cc1nsc(N2CCN(C(=O)Nc3cc(F)c(F)cc3F)CC2)n1
",2.61792,0.8371170339630001,2.4625037569176875
"C[C@H](C(=O)NC1CCCCC1)S(=O)(=O)Cc1cccc2ccccc12
",3.592,0.865087015386,2.572725271343023
"CCN(CC)C(=O)c1cc(S(=O)(=O)N(CC)CC)c(Cl)cc1Cl
",3.5059,0.709976623869,2.251711311435372
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)c1ccc(=O)n(C)n1
",1.9728,0.92635721524,3.3042177602779814
"NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1
",2.1755,0.782768717261,2.1892499873496227
"COc1ccccc1CC(=O)N[C@@H](C)c1ccccc1
",3.1151,0.893663536158,1.9820706881731451
"Cc1cccc(NC(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)c1
",4.86792,0.7096117862960001,1.9900621651408592
"Cc1ccc(O[C@H](C)C[NH2+]Cc2ccccc2Cl)cc1
",3.17932,0.85611191175,3.21519457481282
"O=Cc1cc([N+](=O)[O-])ccc1OCc1cc(=O)oc2cc3c(cc12)CCC3
",3.5814,0.28917219753,2.4784416461537067
"Cc1ccccc1[C@@H]1CN(C(=O)C(=O)Nc2cccnc2Cl)CCO1
",2.58202,0.658885665577,2.820516820638796
"Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1
",5.77372,0.32827437459000003,2.1445852419732816
"O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",3.1831,0.478635101591,2.653334903202724
"C[C@H](NCc1ccc([S@](C)=O)cc1)c1nc2ccccc2n1C
",3.1615,0.7718980866480001,3.026287309094549
"CC[C@H](CSC)N(C)c1ncnc2cc(F)c(F)cc12
",3.4858,0.825917220872,3.2856932719052026
"CC(=O)c1ccc(N2CCN(C(=O)Nc3cc(C)cc(C)c3)CC2)c(F)c1
",3.99924,0.802953014535,2.054007807991868
"C[C@@H]1C[C@H](c2cccc(F)c2)N(Cc2c[nH]c[nH+]2)C1
",2.551,0.901876016025,4.3281771143951
"COc1ccc(/C=N/NC(=O)C(=O)N2CCC(C)CC2)cc1OC
",1.4124,0.518525630273,2.17437976151011
"CN(C)c1ccc(NC(=O)[C@H]2CCCc3sc(NC(=O)c4ccccc4)nc32)cc1
",4.52,0.608577177166,2.680664402405313
"C[C@@]1(CO)CCC[NH+](Cc2cccc(-c3ccccn3)c2)C1
",1.9259,0.909997957757,4.112923700260136
"Cn1cc(C[C@@H](C[NH3+])c2cccc(F)c2)cn1
",1.1274,0.8573866305519999,3.3440696527599147
"COc1ccccc1CNC(=O)CNC(=O)[C@]1(C)Cn2c(cc3ccccc32)C(=O)N1C
",1.9268,0.623764163368,2.9436771210076027
"CCN(CC)c1ncnc2c1cnn2CC(=O)Nc1cc(C)ccc1OC
",2.62822,0.687779955625,2.3977334517165647
"NC(=O)[C@@H]1CCCC[NH+]1Cc1ccccc1OCC(F)(F)F
",1.0504,0.8644338201299999,4.2241235308086855
"Cc1cc(C)n(C[C@H](C)CNC(=O)Cc2ccc(C)c(O)c2)n1
",2.50896,0.859388550723,2.750867019717369
"COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)cc1
",3.4896,0.715653868505,2.012965211276093
"O=C(NC(=S)NC[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1
",1.3781,0.500929723441,2.5930418673619595
"O=C([O-])c1ccc(F)cc1-c1ccc(F)c(Cl)c1
",2.6487,0.836174897559,2.3641394448302187
"CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccccc2)c1
",2.7895,0.6888682802889999,1.8653198210507576
"CCNC(=O)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1
",0.1575,0.814455139119,1.9605364593643664
"CC(C)CS(=O)(=O)CCC(=O)NC[C@@H]1CCCO1
",0.7425,0.757461374796,2.805791338355544
"C[C@H](NC(=O)c1ccnc(OC(C)(C)C)c1)c1nnc2ccccn12
",2.7926,0.7854313932879999,2.948367274128968
"COc1ccccc1N1CCN(c2ccc(C(F)(F)F)cc2N)CC1
",3.6228,0.8358118315240001,2.022247499912906
"CC(C)c1ccc(S(=O)(=O)CC(=O)N(C)Cc2cccs2)cc1
",3.3038,0.7882206741399999,2.192399113633174
"CC[NH+](Cc1ccccc1)CC1(CS)CCCC1
",2.5816,0.7263213216840001,4.012885064958611
"Cc1cc(C)cc(C(=O)NNC(=O)c2sc(N3CCOCC3)nc2C)c1
",1.97976,0.807213254321,2.3012212702855788
"C[C@@H](CNC1CC[NH+](Cc2ccccc2Cl)CC1)[S@@](C)=O
",1.2439,0.832936718222,4.646184392938404
"CCOC(=O)C(=O)CSc1nc(N)c(C#N)cc1C#N
",0.63146,0.483145613083,2.754823487699129
"COc1cc(C)c([C@@H](Br)[C@H]2CCO[C@@H]2C)cc1OC
",3.87322,0.7596914386839999,3.59118792559992
"C[C@H]([NH2+][C@H]1CCCc2cccnc21)c1ccncc1
",2.1786,0.914799028888,4.007543483026468
"Cc1ccc(OC[C@@H](O)C[NH+](C)Cc2c(C)noc2C)c(C)c1
",1.36288,0.817734822201,3.918377993794465
"COc1ccc(C(=O)Nc2ncccc2OC(F)F)cc1[N+](=O)[O-]
",2.8521,0.636279628125,2.191029307486522
"CC[C@](C)(C(=O)Nc1c(C)cc(C)cc1C)N1C(=O)C[C@H]1c1ccc2c(c1)OCO2
",4.42136,0.711976853648,3.4658185689301977
"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)c3nc4ccccc4o3)c2)C1
",3.771,0.614101054312,3.176182033778603
"CCO[C@]1(C[NH3+])CS[C@H](C)C1
",0.529,0.6942376847310001,5.255548227447531
"CCn1nnc(-c2cccc(OC)c2)n1
",1.3686,0.765412881118,2.0146111152260997
"Cc1c([C@H](C)[NH2+]C[C@H](O)C2CCCC2)cnn1-c1ccc(F)cc1
",2.49532,0.85291392171,3.814310423647108
"CC(C)(C)C(=O)NCCn1nc([C@H]2CC[NH2+]C2)c2cccnc21
",0.6443,0.884939205156,3.958243553952365
"CCOc1ccc(NC(=O)N(Cc2ccc(F)cc2)C2CC[NH+](CC)CC2)cc1
",3.3257,0.735504420941,3.0090639947371662
"c1cnc(N2CCC[C@H]2c2nc3ccccc3[nH]2)nc1
",2.6944,0.770283482673,2.706901174003104
"O=C(C[NH+]1CCC[C@@H]1c1cccc(Br)c1)NCC(=O)N1CCCC1
",0.9075,0.790758525521,4.058343838953029
"CC[C@@H]1CCCCN1C(=O)C[NH+](C)C1CCS(=O)(=O)CC1
",-0.1306,0.810371855016,4.29746403147637
"CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1
",1.0078,0.850013448579,2.609639138831646
"Cc1cc2n(n1)[C@H](c1ccsc1)Nc1c(C)cccc1-2
",4.20084,0.6955262841869999,3.430798707159603
"CC(=O)c1ccc(C(=O)Nc2c(C)cccc2Cl)cc1
",4.10332,0.8313874720960001,1.6029160751117182
"Cc1cnc(Cl)nc1Nc1ccccc1C(F)(F)F
",4.2008199999999984,0.8079970192479999,2.2544078192641632
"COc1cccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccc(CO)o2)c1OC
",0.6694,0.6258219139069999,4.088617748598852
"Cc1c(C[NH2+][C@@H]2CCCc3ccc(C(C)C)cc32)cnn1C
",2.99292,0.915483498419,3.8036696042847753
"CC[C@H](CCC1CC1)C(=O)[O-]
",0.9527,0.601416065342,3.4661755557577014
"CCCCNC(=O)[C@H](C)Sc1nc2ccccc2n1C
",2.9702,0.650869316932,2.407107877299808
"O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
",3.5866,0.831797428407,2.73567601152647
"FC(F)(F)CNc1ccc(C(F)(F)F)cc1
",3.6796,0.759787347109,2.021579244579101
"CC(C)[C@H](CO)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
",0.89,0.605549966937,2.6711963221361845
"Cc1nc(C2CC2)nc2sc(C(=O)N[C@H](C)c3cc4ccccc4o3)c(C)c12
",5.42274,0.488436376125,2.9647347635859163
"CC(=O)c1cccc(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)c1
",2.6175,0.669219652623,2.6499746808795277
"C[C@H]1CC(=O)CC[NH+]1C1C(C)(C)C1(C)C
",1.0573,0.6957014959119999,5.011488864205232
"CO[C@H]1CCCN(C(=O)c2ccc(Cl)cc2O)C1
",2.2966,0.897762882722,2.496966496911273
"COC(=O)Cn1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2[O-])c2cc(Br)ccc21
",3.0139,0.482182860325,3.1297243932575696
"O=C([O-])c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
",1.9979,0.534343001089,2.5488731903761046
"CCOc1ccccc1C[NH2+][C@H](C)c1nc2ccccc2n1C
",2.7966,0.755909998127,3.2599624243127723
"Cn1cc(C[NH+]2CCC[C@@](O)(c3[nH+]ccn3C)CC2)cn1
",-0.9707,0.802383186545,5.670859973120932
"O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
",4.3953,0.544012843517,2.5053085183240693
"COc1ccccc1[C@H](C)NC(=O)N[C@H](CO)c1ccc(Cl)cc1
",3.4424,0.732785980762,2.67760115438257
"Cc1c(F)cccc1NC(=O)CN(C)c1ncnc2[nH]cnc12
",1.87532,0.772430189453,2.6363011930921765
"Cn1cc[nH+]c1[C@@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
",3.8763,0.662656429466,3.4956453106464536
"C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)c1
",3.1991,0.598916698095,3.026718794705069
"COc1cc(OC)c(NC(=O)N[C@@H]2CCC[NH+](C)C2)cc1F
",0.6415,0.778417674775,3.92227737696253
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)CCCO3)C1
",1.1987,0.795421418186,3.8683703692161804
"COC(=O)CC1CC[NH+](Cc2cnc(N(C)C)s2)CC1
",0.5671,0.822929105809,3.980886949237592
"CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1
",1.91978,0.890798095204,2.989654336401107
"Cc1cc(CN2CCN(C(=O)c3cnn(-c4ccccn4)c3C)CC2)no1
",1.83014,0.705546411304,2.3694880920155352
"COc1ccc(N2CCC(NC(=O)N[C@H]3C[C@@H]3C)CC2)cc1
",2.3716,0.898310148297,2.7179359133494683
"O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1
",4.2281,0.449544142096,3.3092108920948924
"C[NH+](C)CCN(C(=O)[C@H]1CCOc2ccccc21)c1ccccc1
",1.7304,0.915336411323,3.474371326414394
"CCOc1ccc2ccccc2c1C(=O)Nn1cnc2c(cnn2-c2ccc(C)cc2)c1=O
",3.82642,0.43555938514,2.488925903697714
"COc1ccc(Br)cc1/C=C1\C(=O)N(C[C@@H]2CCCO2)C(=O)N=C1[O-]
",1.7411,0.713720020306,3.4645400213817155
"[NH3+][C@H]1CCC[C@H](N2CCS(=O)CC2)C1
",-0.3962,0.6739325159020001,4.5701950153039785
"CCN(Cc1ccc(OC)cc1)C(=O)NCCn1c(C)nc2ccccc21
",3.58502,0.677978046955,2.0955972905093496
"CC(C)c1ccc(N2CCN(C(=O)C3CCC3)[C@H](C)C2=O)cc1
",3.1738,0.847276586382,2.6062208658712147
"CC(=O)N1CCc2c(nc(-c3ccccn3)nc2N[C@@H]2CCc3ccccc32)C1
",3.5426,0.7290276155230001,3.0031540557890004
"C[C@@H]1C[C@@H](C)CN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)C1
",1.4031,0.921027715156,3.2388683373327543
"COC(=O)[C@]1(c2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
",2.3796,0.488306746792,4.201589187114786
"O=C([O-])C[C@H]1CN(C(=O)c2sccc2Br)CCO1
",0.4916,0.823763191342,3.4020286507574284
"CC(C)CC[C@@](C)(O)CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",1.5467,0.755895947177,3.294212350743312
"COC(=O)[C@H](NC(=O)c1cccc(F)c1)c1ccc(Cl)c(F)c1
",3.2623,0.8555455830850001,2.4473417449920944
"Cc1nn(CCO)c(C)c1CN[C@H]1CC[C@@H]([NH+](C)C)C1
",-0.35256,0.6920222596960001,4.253149700527754
"O=C([O-])Cn1cccc1C(=O)N1CC[NH+]2CCC[C@@H]2C1
",-2.2589,0.718905368037,5.057714455772508
"CS(=O)(=O)CCN1CC(=O)CC1=O
",-1.1676,0.573639819642,2.8435949536287364
"Cc1ccc(N2CC[C@H](C(=O)NCC[C@@H](O)c3ccccc3)C2=O)cc1C
",2.89624,0.766253962359,2.928622597927596
"Cc1ccc(C2=NC3(CCCCC3)N(CC(=O)NC(C)C)C2=O)cc1
",2.8113200000000003,0.909277567531,2.9188077136894077
"CC(C)CCO[C@@H]1CCCC[C@H]1NC(=O)c1cc[nH]n1
",2.5134,0.839356745289,3.5228415812785814
"Cc1cc(CNC(=O)CN2CC[NH+](Cc3ccccn3)CC2)ccc1F
",0.54602,0.809253330466,3.1892257971559683
"Cc1c(S(=O)(=O)N[C@@H](C)c2ccccc2)cnn1C
",1.76802,0.934152532289,2.5099029020178385
"CCCCCC(C)(C)CNC(=O)c1cccc2[nH]ccc12
",4.5042,0.691375112939,2.2372621341218686
"COC(=O)N1CCC[C@H]1C(=O)Oc1ccc(Cl)cc1
",2.4762,0.6174610450069999,2.4016718983335696
"CC[NH2+][C@@H](c1cc(C)cc(C)c1)c1ccc(Cl)cn1
",3.02454,0.903246697829,3.6327647865774018
"C[C@]12CCC(=O)N1[C@H](C(=O)NC1C3CC4CC(C3)CC1C4)CS2
",2.3813,0.843887556135,4.712844453344638
"COc1cccc([C@H](O)C(C)(C)[NH+]2CCCCC2)c1
",1.5759999999999998,0.873309625643,3.9469183424554863
"Cc1ccc(N)c(C)c1N1CC2(CCCC2)C1
",3.2660400000000003,0.737851856709,3.0081192435946136
"C[C@H]1C[C@@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
",-0.9519,0.593586455516,3.1459961269670864
"CCONC(=O)c1sc2nc(CC)nc(C)c2c1C
",2.5518400000000003,0.871851286708,2.6302403636428604
"CC/C=C(/C)C(=O)Nc1ccccc1C(=O)Nc1cccc(OC)c1
",4.2423,0.742953408081,1.9974213460667516
"CCOc1ccc(C(=O)NNc2cc(C#N)cc(Cl)n2)cc1OC
",2.77088,0.612864454468,2.330998360821248
"CC(C)N(CCCC(=O)[O-])c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",2.6465,0.563063456228,2.9865087952573455
"COC(=O)c1ccc(C(=O)Nc2cc(C#N)ccc2OC(F)F)cc1
",3.19858,0.827571363269,1.9991294970462088
"CC(C)C(=O)Nc1ccc(NC(=O)NCCC(=O)N(C)C)cc1
",1.8809,0.751963918357,1.8985598722294164
"OC1=Nc2c(ncn2-c2ccccc2F)[C@H](c2ccccc2)C1
",4.135,0.743865702639,3.154016207842676
"CCc1ccc([C@H]([NH3+])[C@@H](C)Oc2ccccc2C)cc1
",3.30792,0.873249011553,3.1837364337944862
"C[NH+](CC(=O)Nc1ccccc1)[C@H]1C=CCCC1
",1.2485,0.778179727643,3.9587478141836376
"CC[NH+](C)CC(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1
",-2.1858,0.639451177842,3.5845545491653836
"C[C@H](NCc1[nH+]ccn1C)c1cccc(C(F)(F)F)c1
",2.7088,0.915023119378,3.7752983068702366
"Brc1ccc(-n2cc(-c3ccncn3)cn2)cc1
",3.0918,0.721255196401,2.1973541778061385
"CCOC(=O)N1CCN(C(=O)[C@H]2CCO[C@@H]2C)CC1
",0.7121,0.7541785005760001,3.094270535690783
"CNC(=O)c1ccc(C[NH2+]CCC(=O)N2CCCCC2)cc1
",0.5122,0.767308491505,2.829261818725218
"CN1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12
",4.3865,0.405030266718,4.5100727111629615
"CC(C)CC1(c2onc(N)c2I)CCCC1
",3.7193,0.833176951082,3.3348879858378435
"O=C(NCCCC(=O)N1CCC[C@H]1c1cccs1)c1ccsc1
",3.6833,0.787540768009,2.7529985270160395
"CNC(=O)c1ccc(N)cc1Cl
",1.2818,0.653937139807,1.8085848306386063
"CCCCOc1ccccc1-c1cc(C(=O)N[C@H]2CCc3ccccc32)[nH]n1
",4.6729,0.5635529018500001,2.678752266613916
"Cc1csc([C@H]2CCCN(Cc3ccc(Cl)o3)C2)n1
",4.07752,0.8229051910040001,2.9710420843739467
"O=C([O-])C[C@@H]1CN(c2cc(C(F)(F)F)ccn2)CCO1
",0.4456,0.8248014371410001,3.3261794257513566
"NC(=O)NCC(=O)NC1CCC([NH+]2CCCCC2)CC1
",-0.8491,0.567047861253,3.77919433790156
"CCCOC(=O)c1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1
",3.64042,0.52998480275,2.523236707549147
"Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@H]1CCCN1C(=O)c1ccccc1
",4.22322,0.628492524487,2.7402619047790164
"CCN(c1ccc(C#N)c([N+](=O)[O-])c1)[C@H](C)COC
",2.32768,0.581714763414,3.097371923946138
"O=c1[nH]c(Cc2cccs2)nc2sc(-c3ccccc3)cc12
",4.3039,0.585177544564,2.304562647127586
"CC(C)c1ccc(/C=C\C(=O)NCCCC(N)=O)cc1
",2.2049,0.592440746389,1.99653201916766
"O=C(CCn1cccn1)N1CCC[NH+](Cc2cccs2)CC1
",0.6521,0.895251901486,3.9851438245558195
"COc1cccc2c1N(Cc1cc(Cl)cc3c1OCOC3)CCC2
",4.1679,0.8026335778560001,2.574126430363645
"CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(N)=O
",-0.3359,0.682308530103,4.143973312007275
"Cc1ccc(C)c(CC(=O)Nc2cnn(C)c2-c2ccccn2)c1
",3.2801400000000003,0.7887739950939999,2.284466288152913
"O=c1[nH]c2ccccc2cc1C[NH2+]Cc1ccc(N2CCSCC2)cc1
",2.3449,0.729558302822,3.0340692497034216
"C[C@@H](NC[C@@H]1CCCn2cc[nH+]c21)c1ccc(F)c(Cl)c1
",3.3229,0.906147080213,4.171129973120933
"COCCO[C@@H](C)C(=O)Nc1cccc(-c2nnn[n-]2)c1
",0.4858,0.755355594261,3.6763820759669112
"CS(=O)(=O)[C@H]1CCC[C@@H](OC(=O)c2scnc2C2CC2)C1
",2.5331,0.7923910011499999,3.753341219805282
"C[C@H](NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccc(F)cc1
",3.3632,0.659435167127,2.955865291304004
"O=c1ccc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)n[nH]1
",1.1014,0.7357717649250001,2.6317673132307124
"CC(C)OC(=O)N1CCC(OC(=O)n2ccnc2)CC1
",1.8772,0.8323331085690001,2.5532842019848445
"Oc1ccc([C@H]2Nc3c(ccc(Cl)c3Cl)[C@H]3C=CC[C@H]32)cc1
",5.5255,0.6550124323709999,3.4589075210034963
"Cc1cc(F)ccc1NC(=O)Nc1ccc(OCC2CCOCC2)cc1
",4.58352,0.785893984756,2.0035113356175067
"CC(=O)N1CCN(Cc2cc(N(C)[C@H](C)c3ccc(F)cc3)cc[nH+]2)CC1
",2.5013,0.8099703079699999,3.5926725550245866
"Cc1c(C#N)c(NC(=O)CSc2nccn2C)n(C2CCCC2)c1C
",3.55602,0.8104578524330001,2.589027939473347
"CC(=O)NCCc1ccc([C@@H](C)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1
",1.0814,0.713834387339,3.956587501351013
"O=C(NCc1ccccc1OC(F)F)NOC1CCCC1
",2.9614,0.7865186558499999,2.4215628512014007
"COc1cc(NC(=O)C(=O)NCc2ccccc2F)cc(OC)c1
",2.0978,0.825628752948,1.9068886019234268
"Cc1cc(NC(=O)CNc2ccc(OC(F)F)c(Cl)c2)n(C)n1
",3.03392,0.835495331426,2.29969361912768
"CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Cc1ccccc1
",4.1272,0.6765353236920001,1.89135139081651
"CCOCC(=O)N/N=C(/C)c1ccc([N+](=O)[O-])cc1
",1.4715,0.483209547589,2.0988223163055832
"C[C@H]1CCCN(C(=O)Nc2nn(C)cc2S(N)(=O)=O)C1
",0.3313,0.838389447554,2.984685532977462
"O=C(NCCn1cnc(-c2ccccc2)cc1=O)c1cccc2ccccc12
",3.4935,0.572560993636,2.0357392519797357
"CN(Cc1ccoc1)C(=O)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
",1.1198,0.853822112236,3.59734527950946
"Cc1ccc(CN(C(=O)[C@H]2CC[C@@H](C[NH3+])O2)C2CC2)cc1
",1.27552,0.8976525166859999,3.5831682260544406
"Cc1nc(Br)ccc1NC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2
",3.23162,0.7779558751279999,4.486662842897687
"C[C@H](O)c1cccc(OCc2ncc(-c3ccc(F)cc3)o2)c1
",4.113,0.7407202077680001,2.51358550123585
"COCCn1nnnc1[C@@H]1CN(C(=O)CN2CCCCC2=O)CCO1
",-0.7681,0.692475556532,3.249708153249846
"CN(C)c1cc[nH+]c(NC[C@@H]2CN3CCCC[C@@H]3CO2)n1
",0.6269,0.8980925241050001,4.4290952442432525
"CCOc1ccc(N)cc1C[NH+](CC)Cc1ccccn1
",1.6675,0.767582355737,3.6449351528899903
"CC(C)NC(=O)[C@@H](C)Oc1cccc(Cl)c1Cl
",3.2853,0.900415332416,2.3743511912214537
"Cc1cc(NC(=O)NCc2cccnc2)ccc1N(C)C
",2.77772,0.902050027651,1.9656756934439024
"CCCCSC1=C(C#N)C(=O)N[C@H](c2ccc(N(C)C)cc2)S1
",3.88268,0.765779107436,3.314099574662423
"C[C@H]1CC(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)c(F)c2)C[C@@H](C)O1
",2.61,0.896382217235,3.5114155503783517
"CCc1ccc([C@H](C)NC(=O)NNc2ccccn2)cc1
",3.0313,0.731181668219,2.4981528451976818
"COc1ccnc(N[C@H](C)CCCCl)n1
",2.3046,0.762091867626,2.909455969943055
"C[C@H](C(=O)N(C)Cc1cccs1)c1ccsc1
",3.5717,0.807115013389,2.927580229682992
"CN(C)C(=O)CCNC(=O)C1CCN(C(=O)c2ccoc2)CC1
",0.7263,0.8812128259559999,2.2361803979738344
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
",4.88112,0.782487929761,3.012426444081441
"O=[N+]([O-])/C=C\c1ccc(Sc2ccc(Cl)cc2)cc1
",4.7386,0.576801249358,2.2131950973706718
"CCC[C@@]1(Cc2nccs2)CCC[NH2+]1
",1.5817,0.812076133498,4.682466583440765
"COCCc1noc(C[C@H](C)Cc2ccc(Cl)cc2)n1
",3.3332,0.771388003077,2.7347451821002693
"Cc1ccc(C)c(OCCSc2ccc(N)c(C)c2)c1
",4.36516,0.482550381786,2.0608383228639653
"CCC[NH2+][C@H](C(C)C)[C@H](C)CC(C)C
",2.6666,0.648025178078,4.559017707611671
"O=C(CNC(=O)NCC#Cc1ccccc1)Nc1ccccc1
",1.976,0.759990576908,1.979266983077164
"COc1ccc2c(c1)CCC1=C2N=N[C@@H]1C(=O)N1CC[NH+](C)CC1
",0.5438,0.878904321683,4.377764637451183
"CC(=O)Nc1cc(NC(=O)c2cc(Br)ccc2OC(C)C)ccc1C
",4.75542,0.720933085319,1.9334876615160093
"CC[C@H](C#N)[C@@H](O)c1ccc(F)cc1C
",2.7173,0.823773804686,3.336204086877294
"CC[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)C1
",0.5791,0.7460816977850001,3.938579266646352
"CC(C)S(=O)(=O)Cc1cccc(NC(=O)NC2[C@@H](C)CCC[C@@H]2C)c1
",3.956,0.799799628613,3.184572068503414
"COc1ccccc1N1CCN(c2ncc3c(n2)C[C@@H](c2ccccc2Cl)CC3=O)CC1
",4.3779,0.565065863705,2.8380355329182727
"COc1cccc(CNC(=O)N[C@H]2CCC[C@H]2Cc2ccccc2)c1O
",3.6114,0.723173855578,2.8393536883062698
"CCN(C)C(=O)[C@@H]1COc2ccc(F)cc2C1
",1.8551,0.7904837309780001,2.725563433447313
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1
",5.15302,0.645910380774,1.5422213813555532
"C[C@H]1CCC[C@H](CNS(=O)(=O)c2cn(C)cn2)C1
",1.5247,0.911369014731,3.2898073171422166
"C[NH2+][C@H](c1cscc1C)[C@H]1CCOC2(CCC2)C1
",2.64012,0.8909432959360001,5.108943401636235
"CC[C@H](C)NC(=O)Nc1cc(-c2ccncc2)nn1C
",2.4021,0.8983933507080001,2.684975459717389
"N#C[C@H]1COCCN1C(=O)c1cccc(Br)n1
",1.20868,0.7394601908499999,3.2849119604522232
"COc1ccc(CC(=O)N[C@H](CO)[C@H](O)c2ccc(N)cc2)cc1
",1.0306,0.575521718808,2.7431409936477835
"CCc1onc(C)c1NC(=O)CN1C(=O)c2ccc(C)cc2C1=O
",2.08854,0.8717063186700001,2.423359377416592
"Cc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1
",5.38472,0.569886838884,1.9802848740790449
"COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
",2.0379,0.8046976863950001,1.7289855756112191
"COc1ccc(NC(=O)c2ccc(S(N)(=O)=O)c(C)c2)c(Cl)c1
",2.55672,0.87914201454,1.9080511873658919
"CCOc1ccc(C(=O)c2cc(F)cc(F)c2)c(Br)c1
",4.357,0.7403341136139999,2.0368369142725573
"CC(C)c1ccc([C@H](C[NH3+])[C@@H](O)C2C(C)(C)C2(C)C)cc1
",3.1786,0.847046309262,3.771690998761959
"O=C(c1cccc(S(=O)(=O)NCCc2cscn2)c1)N1CCCC1
",1.9001,0.853081052667,2.2167679210468734
"Cc1cc(C)c(NC(=O)N2CCC[C@H]3CCC[C@@H]32)c(Cl)n1
",4.14824,0.761711659541,3.1362824372669573
"Cc1cnc(CN2C[C@@]3(CCC[NH+](Cc4cccnc4N)C3)CCC2=O)cn1
",0.74992,0.82957256146,4.856193036646854
"COc1ccc([C@H]2C[C@@H]2C(=O)Nc2ccc(-n3ccnc3C)nc2)cc1
",3.32652,0.7539692118600001,2.9595807652293478
"C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1
",2.8485,0.482537001317,3.2815320531239833
"CC(=O)Nc1cc(N[C@H](C(N)=O)c2ccccc2)ccc1Cl
",2.9369,0.78522299161,2.353263754713934
"COc1c(Br)cccc1CCNC(=O)[C@H]1CCCN1C(C)=O
",2.1273,0.868510956476,2.5917807786735807
"NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
",0.4495,0.535876684155,2.04873317956724
"Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCOC[C@H]1CO
",1.0595,0.930904243268,2.8479865125322466
"O=C(CN1C(=O)COc2ccccc21)Nc1ccc2c(c1)-c1ccccc1C2
",3.6219,0.583804957677,2.1695386891279544
"O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cc(F)ccc1F
",3.6202,0.7312323955419999,2.1754973900227963
"C[NH+](CC(=O)NC(C)(C)C)C[C@H](O)CN1CCOCC1
",-1.8911,0.567789847567,4.135086250644304
"O=C(NC[C@@]1(O)CCSC1)c1ccc(Oc2cccnc2)cc1
",2.4717,0.880460685271,2.9172304443524335
"Cc1cc(NC(=O)Cn2cnc3ccsc3c2=O)c([N+](=O)[O-])cc1C
",2.62174,0.567941649245,2.382944881661592
"CC1CC[NH+](CCNC(=O)c2ccc(-c3ccccc3F)s2)CC1
",2.5988,0.8541049268459999,3.3790080548261368
"C[C@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@H](c3ccco3)[C@@H]21
",0.9615,0.814587679938,4.269313983213337
"CCO[C@](C#Cc1ccccc1)(n1nnc2ccccc21)C(C)(C)O
",2.9432,0.7380473022990001,3.3382459647341376
"CC(C)NC(=O)[C@H]1CCC[C@@H](NC(=O)[C@H]2CCO[C@@H]2C)C1
",1.611,0.835237611064,3.6383734407594943
"Cc1c(C(=O)Nc2ccc3c(C)n[nH]c3c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.24844,0.533948597065,2.496490161186303
"CCC(=O)N1CCC([NH2+]CC[NH+]2CCCC[C@@H]2C)CC1
",-0.5919,0.7245098809639999,5.245468301926354
"O=[N+]([O-])c1cnn(CCCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1
",3.4929,0.477421065041,2.440678593783998
"CC[C@H](C)c1ccc(NC(=O)OCCO)cc1
",2.7409,0.823147763188,2.309931354887576
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)N(C)CCS(C)(=O)=O
",-1.4569,0.667380951985,4.027161575648131
"CCNC(=O)CN1CCN(C(=O)c2ccc(C[NH+]3CCC(C)CC3)o2)CC1
",-0.0117,0.7528040977680001,3.3505946931067534
"C[C@@H]1CCN(C(=O)NCc2c(F)c(F)cc(F)c2F)C[C@H]1O
",2.1553,0.650217350803,3.329600244425716
"CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccccc2Cl)c1
",3.1429,0.8676566520710001,2.159589361825004
"CC(C)Oc1cccnc1C(=O)Nc1cccc2cn[nH]c12
",2.9974,0.767315796019,2.3412156648790656
"CN(C(=O)Cn1cnnn1)c1cccc2ncccc12
",0.8843,0.715329930606,2.424769641545284
"CCOc1ccc([N-]S(C)(=O)=O)cn1
",1.4451,0.769328915979,3.5996247152467937
"Fc1ccc(C2=Nn3c(nnc3-c3ccccc3Br)SC2)cc1
",4.2048,0.633705850388,2.486087878599552
"Cc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4)C3=O)n2)cc1
",3.66562,0.661344456268,2.6621454743940944
"CC(C)[C@H](C)[NH+](C)Cc1nnc(-c2ccc(Br)o2)o1
",2.1513,0.916411633437,4.387043166035766
"CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2Cc2ccncc2)c1
",3.36952,0.529817610273,3.015417476037189
"O=C(NCc1ccccc1)c1cccnc1[C@H]1CCCC[NH+]1CC(=O)N1CCNC1=O
",0.6733,0.649179607217,3.981739287060392
"Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C)cc1Cl
",5.54782,0.5868205833460001,2.7823656165160764
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCO[C@H]4CCCC[C@@H]43)c2)C1
",3.1368,0.743360960068,3.4846425260240057
"CC[n+]1c(-c2ccc3ccccc3c2)csc1Nc1cccc([N+](=O)[O-])c1
",5.5275,0.2753066696,2.5652762576960093
"CC[NH2+]C1CCC(O)([C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1
",0.8468,0.821332503265,4.702467462765515
"O=S(=O)(C[C@@H]1CCOC1)N1CCOC[C@H]1C1CC1
",0.4635,0.7634240513510001,3.5871009642010403
"COc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(C#N)cc2)c(OC)c1
",2.96108,0.8835176606720001,3.56124131797029
"CCCN(C)S(=O)(=O)c1ccc(OC(C)C)cc1
",2.5043,0.797387018527,1.888751002914992
"O=Cc1cc(Cl)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
",3.5062,0.455496811157,2.567029636569204
"C[C@H](N[C@@H](C(=O)NC1CC1)c1ccccc1)c1ccc(F)c(Cl)c1
",4.1496,0.792828700042,2.7531618891701712
"CC[C@@H](CSC)N(C)C(=O)c1ccc(-c2ccccc2)[nH]c1=O
",3.2555,0.869972185753,2.9523450073547317
"O=C(CNC(=O)Cc1cccc(F)c1)NCc1nccc2ccccc12
",2.349,0.716834886972,2.0661070279252005
"CCS[C@@H]1CC[C@@H](NC(=O)N(C)Cc2ccc(F)cc2F)C1
",3.7804,0.8653365160619999,3.2628123076056585
"C[C@@H]([NH2+][C@H]1CCCC[C@@H]1OC1CCCC1)C1CC[NH+](C)CC1
",1.1334,0.793533347802,5.351260508640858
"CC[C@@H](C)C1(O)C[C@@H](C)C[C@H](C)C1
",3.2197,0.68759727951,3.9426553941099862
"CC(C)C[NH2+]C[C@H](Cc1cccs1)c1ccccc1Cl
",3.9472,0.77031550897,3.6384520646913634
"Cc1cc(C)cc(OCC(=O)Nc2ccc(O)cc2C(=O)[O-])c1
",1.39004,0.8212124402140001,2.3838694433035026
"Cc1ccc(CCNC(=O)[C@@H](C)S(=O)(=O)C(C)C)c(C)c1
",2.17384,0.8783622497079999,2.665211306736144
"O=C(/C=C/c1c(Cl)nc2sccn12)NCc1ccco1
",2.9718,0.746501405597,2.657284760908679
"C=C(C)CN(CC)C(=O)CS(=O)(=O)c1ccc(F)c(F)c1
",2.1631,0.598664549052,2.4299689351174845
"CCN(C(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1C
",3.96182,0.803202778596,2.1675238255590905
"C=CCN(CC(=O)[O-])C(=O)[C@@H]1Cc2ccccc21
",0.0908,0.7082859315510001,3.364774189218965
"CCOc1cc(/C=N/NC(=O)c2ccccc2C)cc([N+](=O)[O-])c1O
",2.77142,0.472665134824,2.1975830087518933
"CC(C)[C@H](CCl)Nc1ccc2nccnc2n1
",2.7001,0.8443052707459999,3.2110715758368378
"CSc1nnc2c(n1)O[C@H](c1ccco1)Nc1ccccc1-2
",3.3566,0.713598728324,3.2150910434907303
"NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1
",2.1148,0.619265492819,2.0395378054719764
"COc1ccc(OCCN2CCN(c3nccc(OC)n3)CC2)cc1
",1.6948,0.7634710353309999,2.03726282732522
"CCc1cccc2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12
",4.7022,0.414797632344,2.407256114186154
"Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)C2CC[NH+](C)CC2)n1
",1.88174,0.823396814927,4.094952923274329
"CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
",1.4776,0.545888918613,4.2044902270384
"O=C(COc1ccccc1C(=O)N1CCOCC1)Nc1ccc(Cl)c(C(F)(F)F)c1
",3.8487,0.739344884039,2.11491579097995
"CN(Cc1cc2ccccc2o1)C(=O)c1ccc(-c2cscn2)cc1
",4.8285,0.507408884922,2.301172416366315
"C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)C1
",1.5079,0.7511191613770001,3.3858185832263548
"CC/[NH+]=C(/NCCc1ncc(C)s1)N[C@H]1CCC(=O)N(C)C1
",-0.74948,0.514556035874,4.091321217188002
"Cc1nc2cc(C(=O)N3CCC[NH+](Cc4cccs4)CC3)ccc2[nH]1
",1.86382,0.7584090737620001,3.846012262838888
"Cc1ccc(Cn2nc(C)c(C(=O)NCCOc3ccccc3)c2Cl)cc1
",4.01044,0.60469431501,1.9745926951047557
"COc1cc(S(=O)(=O)N(C)C)ccc1N1CC(=O)N(Cc2ccco2)C1=O
",1.5073,0.6964554290449999,2.4829014296134897
"CNC(=O)COC(=O)C[C@H](NC(C)=O)c1ccccc1
",0.5431,0.7584853561920001,2.3534619432338726
"O=C(Cn1ccccc1=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",3.3196,0.888746749674,3.0645076018995265
"Cc1cc(C(=O)N2CCC[C@H](C)[C@H]2C)sc1C#CCN
",2.62732,0.80564804653,3.6936291410871935
"Cc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)NCC(C)C)c3)n2)o1
",3.81502,0.6517048495009999,2.5553442310531937
"CC[C@@H]1CCCN1C(=O)c1cc(C(F)(F)F)ccc1F
",3.8591,0.732928674163,2.5323701483620784
"CC[C@H](C)N1C(=O)CC[C@H]1c1c(C)n(C)c2ccccc12
",3.94872,0.8089750494850001,3.288977028823852
"[NH2+]=C(c1n[n-]nc1Cl)N1CCCCC1
",-0.9212,0.507699414872,4.424240970307522
"CC[C@@H](C)N(C)c1ccc(/C=C/C(=O)[O-])cc1F
",1.8235,0.7537846891300001,3.3388540738343497
"COc1ccc(NC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1
",3.5259,0.618039968398,3.6452420908566165
"COCc1ccccc1[C@H](O)Cc1nc(C(C)(C)C)cs1
",3.8631,0.882578215148,2.9307127390968866
"Cn1nnnc1-c1cccc(C(=O)Nc2ccncc2)c1
",1.5244,0.793293118436,2.059246646913884
"Cc1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2=O)cc1
",3.03222,0.7093679682999999,2.083634412540583
"CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)CC1=O
",3.0344,0.452096631183,2.9205966440934135
"COc1ccccc1[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)(C)C
",2.3333,0.914802324299,3.122962254694856
"Cc1c(N)cccc1SCc1cc(-c2cccs2)on1
",4.58602,0.540676827829,2.49659775825616
"CCc1noc(C[NH+](C)CC(=O)N[C@H](C)c2ccc(Cl)cc2)n1
",1.1775,0.8053381642890001,3.8787509333549046
"C[C@H](C(=O)O[C@@H](c1ccccc1)c1nccs1)c1ccsc1
",4.6409,0.611757674981,3.2992176906447512
"O=C(OCc1cccc(Cl)c1)c1cc(-c2ccccc2F)no1
",4.4911,0.632056905634,2.066762150596212
"[NH3+][C@H](C1CC1)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
",1.6656,0.915849340307,3.335524982088298
"Cc1ccc(Cl)cc1O[C@@H]1CCC[C@@H]([NH3+])C1
",2.58032,0.84574301272,3.6064394434217113
"CCC(CC)N1C(=O)[C@@H](CC(C)C)NC(=O)C[C@H]1C
",2.3267,0.8327435550319999,3.4938506808286647
"CC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1
",3.3367,0.8910505888850001,3.2284358126097867
"Cc1cc(F)ccc1-n1ncc(Br)c1N
",2.66452,0.861965111955,2.320389403982153
"CC[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccccc2OCC2CC2)C1
",3.4989,0.758841296649,2.8941545552792736
"Cc1nnc(NC(=O)N[C@@H](C)c2ccc3c(c2)CCC(=O)N3)s1
",2.61392,0.8029157796649999,2.8403924296920096
"COc1cc(C[NH+]2CCC[C@@H](CNC(=O)c3cccs3)C2)cc2c1OCO2
",1.7103,0.795957034444,4.114519753669919
"C[NH+](C)C[C@@](C)(O)CNc1ncnc2nc(N)ccc12
",-1.0856,0.583092615084,4.0871640411359715
"COC(=O)Nc1cccc(NC(=O)[C@H]2CCO[C@H]2C)c1
",2.2284,0.8907957729889999,2.957561983245036
"CCC[C@@H]1CC[C@@H](C[NH3+])[C@H]([NH+](CC)C2CCCCC2)C1
",2.0508,0.750754352481,5.224929323662362
"c1cc(C2CC[NH+](CC3(CN4CCOCC4)CCCCC3)CC2)n[nH]1
",1.4547,0.856048513182,4.0476506207920275
"CCCc1nnc(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)o1
",5.3455,0.47046474454,2.1908166734790657
"O=C(C[NH+](CCO)Cc1ccccc1)Nc1nccs1
",0.159,0.69839967323,3.7816674074248553
"CC(C)[C@](C)(Nc1ccc(Cl)c(Br)c1)C(N)=O
",3.4144,0.8751289969480001,3.1364308415711037
"Cc1ccc(C(=O)N[C@@H](CO)CC(C)(C)C)cc1Oc1ccncc1
",3.70922,0.815847809766,2.765633905758209
"CCn1c([C@@H]2CCCN2C(=O)c2cncc(C)c2)nc2ccccc21
",3.73692,0.711999754976,2.736658153249847
"CC(C)NC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
",2.3162,0.900949149184,3.7472331438410142
"Cc1ccc(F)cc1[C@@H]([NH3+])[C@H]1CCOC2(CCCC2)C1
",3.15652,0.873843913991,4.302241818189843
"Oc1cc(CC[C@@H]2CCCC[NH2+]2)cc(-c2ncnc3sccc23)c1
",3.1124,0.757093710113,3.959695354866041
"COCC[NH+](C)Cc1cccc(Cl)c1
",1.0011,0.783382457391,3.865941053061201
"CCC(=O)N(Cc1ccc(OC)cc1)Cc1cccc(C)c1
",3.94242,0.780497865113,1.7465049949038782
"C[C@@H]1C[NH+](CC(=O)c2ccccc2F)C[C@@H]1C
",1.1791,0.791637755316,4.462705129571253
"Fc1ccccc1[C@@H]1CN(Cc2cnc(C3CCCC3)s2)CCO1
",4.5133,0.778554217631,2.9595408586580216
"Cc1ccc(NC(=O)N2CCN(C)c3ccccc3C2)c(Cl)c1
",4.13232,0.820806319389,2.0404223765241305
"C#CC[C@@H](C)OC(=O)[C@H]1CCCN1C(=O)c1ccccc1OC(F)F
",2.8476,0.579956531189,3.265335515286811
"C[C@@H](C(=O)N(C)CC(=O)Nc1cccc(C(=O)N(C)C)c1)n1cccn1
",1.243,0.8525946800409999,2.745042852907398
"CC[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)[O-]
",-0.8048,0.7736433706129999,2.7747570410018767
"[NH3+]CCC(=O)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1
",-1.2612,0.71015450865,4.261958341423396
"CN(C)C(=O)c1ccc(Cl)c(NC(=O)NC2CC2)c1
",2.3257,0.894313672052,1.8600869525742905
"CCOc1ccc2ccccc2c1C(=O)N1CCC(C(=O)NCC(F)(F)F)CC1
",3.7692,0.795302678124,2.2116221864784897
"C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)COS(C)(=O)=O)[C@@]3(C)C[C@@H](O)[C@H]12
",1.5415,0.645312779641,4.542911450624472
"CCCN(Cc1ccccc1O)C(=O)Cc1ccc(F)c(F)c1
",3.6517,0.859305492717,2.0414948210507564
"O=C(CC(c1ccccc1)c1ccccc1)N1CCCSC[C@@H]1CN1CCOCC1
",3.8749,0.681965869735,2.886415824487281
"CC(=O)Nc1cccc(OCc2noc(C(=O)NCc3ccccn3)n2)c1
",1.932,0.658431012813,2.2664443050332874
"COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1csc(Cc2ccccc2)n1
",1.8724,0.847668011446,3.009553471855656
"CC[C@@H](C)NC(=O)CCNC(=O)Nc1ccc(C(=O)NC)c(Cl)c1
",2.1259,0.605434218052,2.4436577684005023
"CNC(=O)Cn1ccc([C@@H]([NH3+])C(C)C)c1
",0.1731,0.749689505764,3.959583882030968
"CCCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)sc1C
",4.61032,0.5577808156390001,2.80966354939401
"CC(C)(C)c1ncsc1C(=O)NCc1cccnc1OCc1ccccc1
",4.3446,0.660715379947,2.435971716083776
"Cc1noc(C)c1C[NH+]1CC[C@H](NC(=O)OC(C)(C)C)C1
",0.97334,0.8845892303339999,4.397511916440771
"Cc1cc(C)c(OC(=O)[C@@H]2CCCN(CC(F)(F)F)C2)c([N+](=O)[O-])c1
",3.39134,0.34914840207599995,2.9879292783933615
"COc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc5c(c4)OCO5)c23)cc1OC
",4.1217,0.418488022689,2.4314670069365807
"Cc1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2C#N)c1C
",4.44492,0.613177124069,1.9593607295707685
"O=C(NCCSc1cn[nH]n1)c1ccc2c(c1)O[C@@H](C1CCCCC1)N2
",3.0375,0.526480838344,3.4028014914519504
"CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1
",4.5709,0.636075654812,2.313184862550269
"Cc1ccccc1N1CCN(C(=O)CCCn2cc[nH+]c2C)[C@@H](C)C1
",2.43654,0.838026199414,3.539063949566206
"CCOc1ccccc1CCNC(=O)Nc1ccc(-c2csnn2)cc1
",3.968,0.6387256694969999,2.1614975056579926
"CC[NH2+]CCc1c(C)nn(-c2ccc(Br)cc2)c1C
",2.37744,0.843069307723,3.0750263020150843
"Cc1ccsc1-c1cccc(NC(=O)C(=O)N[C@H]2CC=CCC2)c1
",3.88692,0.636356116662,2.9372168113642267
"C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC2CCCCC2)C1=O
",2.8051,0.850906252076,2.8166427686344626
"COc1cccc([C@@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@H]3C=CC[C@H]32)c1O
",5.0994,0.653903013467,3.5055454547756018
"CCn1cc(NC(=O)C(=O)NC[C@@H](O)c2ccccc2F)ccc1=O
",0.7956,0.707862262453,2.7334967820123883
"COc1ccc(C[C@@H](C)CNC(=O)c2cccc(Cl)c2[N+](=O)[O-])cc1
",3.8654,0.5793280187250001,2.5504907619454986
"CCc1onc(C)c1NC(=O)N[C@H]1CCCC[C@H]1CO
",2.21802,0.791470607564,3.3980476975307514
"CC[NH+](CC)CC#C[C@@H](C)OC(=O)/C=C/c1ccnc(Cl)c1
",1.608,0.3778316577750001,4.338255179682408
"COc1cccc(C[C@H](C)NC(=O)c2cncc(C)c2)c1
",2.75962,0.91311993872,2.375469507518412
"CCN(CC)C(=O)[C@H](C)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",1.9737,0.590696683818,2.5906813294548314
"CNC(=O)NC(=O)CNc1ccccc1COC
",0.7005,0.732009023699,2.0501178875303765
"Cc1noc(C(C)C)c1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",3.91652,0.831057781905,2.7481930936615484
"COc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)CC(C)C)cc1
",4.2684,0.7645180153550001,2.2979174193746346
"CCC[NH2+][C@H](c1c(F)cc(OC)cc1F)[C@]1(C)CCCO1
",2.557,0.874291504012,4.402503819274778
"CO[C@H](c1ccccc1)c1nc2ccccc2[nH]c1=O
",2.6589,0.789606353768,2.597250696549523
"OC1C[C@@H]2CC[C@H](C1)[NH+]2CCCCCCS
",1.0472,0.47864235365,6.11182232567961
"CN(C)C(=O)CS(=O)(=O)Cc1ccc(Cl)cc1
",1.3430000000000002,0.842463120495,2.061294274148249
"CC(=O)c1cccc(NC2=[NH+]CCC2)c1
",0.574,0.7034338847689999,3.392496625065096
"Cn1cc(C#N)c2c(-c3ccc(F)cc3F)c3c(nc21)-c1ccccc1C3=O
",4.60158,0.413498414783,2.698708615743481
"CC[NH2+][C@@H](C)c1csc(NC(=O)[C@@]2(C)CCCO2)n1
",1.295,0.865789166247,4.431229026256821
"COCc1ccc(CN2C[C@H](c3ccc(F)cc3)O[C@H](C)C2)o1
",3.5271,0.8247648268359999,3.0632887830052558
"COC1(C)CN(C(=O)CNC2=NS(=O)(=O)c3ccccc32)C1
",-0.0276,0.868699637193,2.84100028026368
"CC(=O)c1c[nH]c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1
",3.4545,0.6796503309649999,2.375594600891276
"CN(C)C(=O)[C@H]1CN(Cc2ccco2)CCN1
",0.1416,0.8334410706559999,2.949376383529147
"O[C@H]1CCCC[C@H]1[NH2+][C@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
",0.1379,0.6873782802159999,5.713881169330442
"Cc1ccc2c(c1)OCCN2C(=O)c1ccc(-n2ccnc2)cc1
",3.21992,0.7172514386059999,2.2425585182757324
"CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)Nc1ccccc1
",4.0539,0.7475644863969999,2.0001237738896838
"O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)Nc2ncc(Cl)cc2F)cc1
",2.2887,0.550194634775,3.2032351366516085
"C[C@H]1NN=C(SCC(=O)C2=c3ccccc3=[NH+]C2)N(N)C1=O
",-3.1816,0.416098305106,4.703892929346809
"COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc21
",3.007,0.8445267195739999,2.6779518196346377
"COc1cc(/C=C\[N+](=O)[O-])cc(Cl)c1OC
",2.6046,0.600693616563,2.319540961931516
"Cn1cc(C(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)c(C(C)(C)C)n1
",0.8257,0.7154835250920001,4.20078486792956
"COc1ccc(OC)c(-c2csc(-c3ccccc3)n2)c1
",4.4943,0.679553702325,1.7776272269895443
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NC[C@H](C)N1CCOCC1
",2.05384,0.636396758972,2.8604023084758086
"CC(C)n1nccc1NC(=O)c1csc2c1CC[C@@H](C)C2
",3.9026,0.903594350192,3.01572739539325
"C[C@@H](C(=O)NCc1ccccc1F)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2
",2.3947,0.7033810933329999,3.793212602734995
"COc1c(Cl)ccc2sc(N3CC[NH+](CCNC(=O)c4ccc(C(C)=O)cc4)CC3)nc12
",2.2958,0.515757091682,3.3352190543147864
"Cc1cc(NC(=O)C(=O)N2CCN(c3ccc(Br)cn3)CC2)no1
",1.42782,0.7833483901680001,2.3796871026325537
"Cc1ccc(C(=O)NC[C@H](C)Cn2nc(C)cc2C)cn1
",2.26946,0.918814518639,2.684855179415189
"CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccccc1F
",4.6234,0.756291470018,1.9339181258087488
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",1.7274,0.413672715984,2.7403648193190118
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",4.0752,0.766879786991,2.004349950488628
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",1.7876,0.635309863252,2.7254240737402182
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",2.3978200000000003,0.767196983012,3.448822988520972
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",3.9266,0.699520413689,2.7912748680753285
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",1.0616,0.6816336397280001,4.022367210977425
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",3.4679,0.344083832457,1.887293543868949
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",3.1949,0.6067873675209999,2.4039542902247937
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",3.283,0.869041726384,2.5784190050475537
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",-0.2654,0.545401317978,2.7028227706118138
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",0.75422,0.75482434015,3.3388050823304884
"Cc1cc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c2ccccc2n1
",1.7518200000000002,0.7572736755410001,3.4092329337329064
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",3.5780000000000003,0.735657745608,1.9907640185181807
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",4.85582,0.653002648729,2.0420018859139457
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",1.41472,0.897977802895,3.2836624642716896
"C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21
",2.0278,0.801981812621,3.7466777400063096
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",1.6466,0.780699281992,3.2569076985846364
"O=C(c1ccc(SCc2ccc3ccccc3n2)nc1)N1CCCC1
",4.1581,0.638008725495,2.1506647496901543
"COc1ccc(Br)cc1NCc1cccnc1Cl
",4.1182,0.825342518388,2.0290425753131807
"CCS[C@@H]1CC[C@H]([NH+](C)CC(=O)NC(=O)NCC(C)C)C1
",0.6571,0.6580569041709999,4.668573648910564
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",2.73787,0.77477336508,4.454152601193358
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",3.26132,0.600993635307,2.1267384889238947
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",1.4545,0.724046894178,3.3726095777807696
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",2.1979,0.6575583259300001,2.604759278680678
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",3.2030000000000003,0.758965037389,3.427185849930485
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",2.2482,0.913272624209,3.1845553068040373
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",3.8018,0.741971486735,2.8020127390968863
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",3.0933,0.836535319305,3.206977113115165
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",3.4557,0.614849191872,2.2542992877078483
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",2.23544,0.7354095469490001,2.210406219901664
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",4.06652,0.6518320215600001,2.0442423690530376
"Fc1ccc2c(c1)nc(NC[C@H]1CCCO1)c1nccn12
",2.6125,0.801480787051,2.9035335399867637
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",1.7323,0.638085916575,2.0323683671683845
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",3.11859,0.711926949695,4.53943372612184
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",3.57372,0.658251622096,3.2238183298204195
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",4.9371,0.506514356416,3.1066450695537604
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",1.6676,0.630898663481,4.421015435348936
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",3.2634,0.859658076279,2.900449450341311
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",3.2977199999999995,0.7320171359100001,2.7175927686344625
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",2.9136,0.591897936403,3.2973506369532792
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",2.4557,0.7025964725839999,2.578117160047279
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",4.3934,0.835274132232,3.4095669299114
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",2.4002,0.4582433727220001,2.0603102881342625
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",3.6011,0.631299792688,2.4572211953995744
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",1.58978,0.7454112535870001,3.810519482759599
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",-1.2274,0.692246106942,3.286945255732081
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",0.4909,0.7519685041140001,3.9206211331151875
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",2.2515400000000003,0.816709507067,2.7096590582272224
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",2.4424200000000003,0.841918929127,4.247573898832586
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",1.6133,0.8760153990189999,3.637047119338981
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",3.8638,0.839119518104,2.9659535164672164
"C[C@H]([NH2+][C@@H]1CCCc2cccnc21)c1nncn1C
",0.9121,0.90337061709,4.266282289220274
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",3.4169,0.7739946548819999,2.991130523738809
"CCS[C@H]1CC[C@H](NC(=O)N2CCN(CC(F)(F)C(F)F)CC2)C1
",2.8882,0.723737170778,3.66436083500046
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",2.6015200000000003,0.6994767071950001,3.3908584074049752
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",4.1188400000000005,0.491071526521,2.5465179623026017
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",2.8428,0.733976614642,2.724117791152249
"CC(C)[C@@H](C(=O)NCC1CCC(C)(C)CC1)N1CCCS1(=O)=O
",2.3791,0.833024402378,3.447726962999893
"CCC(C)(C)C1CCC(NC(=O)CCn2cc([N+](=O)[O-])cn2)CC1
",3.2926,0.6003473393150001,2.561749587206801
"C[C@H](C[NH3+])C[NH+]1CCCN(C(=O)c2ccccc2O)CC1
",-0.999,0.699900951955,4.5775098166672175
"O=C(Nc1ccc(N2CCOCC2)cc1)c1cnn(-c2ccccc2)n1
",2.3562,0.783489752687,2.118532786166956
"CC[NH+](CC1CC[NH2+]CC1)C[C@@H]1Cc2cc(F)ccc2O1
",0.0074,0.809670909749,5.194426643991046
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",2.3351,0.453358298639,2.4675401191106157
"Cc1cc(C[C@@H](C)[NH2+][C@@H](C)C2CCCCC2)n[nH]1
",2.18132,0.828997515879,4.208049380490634
"CC1(C)C(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)C1(C)C
",2.4214,0.8662064503579999,3.108853255451068
"C[C@@H](O)[C@H]1CCC[NH+](CCC(=O)NC(=O)NCc2ccccc2)C1
",0.0782,0.61069446974,4.152352746733714
"C#CCN(CC#C)CC(=O)N[C@@H](C)C(=O)N(C)C
",-0.8523,0.653339083963,3.403253357795069
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",4.81234,0.522733246623,3.013952084782637
"Cc1ccc(C)c(N(C)Cc2noc(-c3ccoc3)n2)c1
",3.58284,0.714075841807,2.60472208197063
"O=C(c1cnc(Oc2ccccc2)cn1)N1CCOC2(CCCCCC2)C1
",3.8343,0.7989912764470001,2.950532301988151
"CC(C)C[C@H](C(=O)N1CCN(C(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",1.9049,0.547263737257,3.5434501909948266
"COc1cccc2sc(NC(=O)[C@H](C)OC)nc12
",2.2783,0.923688199783,2.5211058815266583
"CO[C@H]1CCC[C@H]1NC(=O)NC[C@H](CC(C)C)C(=O)[O-]
",0.2653,0.718795276382,3.782450142358361
"CCN(CC)C(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)CC1
",2.7077,0.692703295331,2.7126686626336447
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",0.9635,0.7487015231559999,3.9075572532998377
"CCCC(CCC)CC(=O)Nc1ccc2oc(=O)n(C)c2c1
",3.6765,0.825346010105,2.409995992747918
"CCn1ccc2cc(NC(=O)c3ccccn3)ccc21
",3.3085,0.7755110282690001,1.9732990845161036
"O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-]
",4.3119,0.602227976943,2.1495464341098334
"Cc1ccccc1OCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
",4.49512,0.540206942976,2.121331857671878
"O=C(Cc1ccc[nH]1)N1CCC[C@H]1c1ccccc1
",2.9209,0.890070614599,2.6473465199383805
"CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccnc1
",1.551,0.889146821462,3.3538597067515687
"COc1cc(C(=O)NCCc2nnc(N)s2)c([N+](=O)[O-])cc1OC
",1.0182,0.562299076174,2.344950286507501
"C[C@H](CNS(=O)(=O)/C=C/c1ccccc1)[NH+](C)C1CC1
",0.6423,0.789711390496,4.116671938289992
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"CCC(CC)(NC(=O)N(CCC#N)C1CC1)C(=O)[O-]
",0.38278,0.736000933267,3.3239843281399017
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",2.0071,0.883192324143,3.602797389347737
"Clc1cnn(Cc2nc3c4ccccc4ncn3n2)c1
",2.1757,0.567724346603,2.495754648064189
"O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccccc1F
",3.3911,0.865098003511,1.8472540216881936
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",1.3606,0.729952962458,3.8552909522064103
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",4.35192,0.4219302289,2.111270605272189
"CCNC(=O)COc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1
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"CC1(CNC(=O)c2ncccc2C(F)(F)F)CCC1
",3.0204,0.908678350513,2.4982751878684084
"C[C@@H](c1cccc(Cl)c1)N(C)C(=O)Nc1ccnn1Cc1ccccn1
",4.2047,0.703464369618,2.842731105081564
"CSc1nnc(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)s1
",3.68748,0.6788532947229999,2.9856705362008853
"CCC1(CC)[C@@H](Nc2ccc3n[nH]c(=O)n3n2)[C@H](C)[C@@H]1OC
",1.6692,0.884758041551,4.279949927777049
"CCC[C@@]1(C)CCCN(C(=O)C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1
",2.9304,0.823811741487,3.628610077553189
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",3.64264,0.6322506816319999,3.1309136541457145
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",2.1316200000000003,0.909028695784,2.7713491160825416
"CCN(Cc1ccccn1)Cc1csc(N)n1
",2.1424,0.883651911109,2.3204709774449515
"NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)C1
",2.3369,0.681763355658,2.8378762092031664
"Cn1cc(C2CC[NH+](Cc3nc(-c4ccccc4)cs3)CC2)cn1
",2.5061,0.791618931111,3.503136379287959
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",0.1287,0.843747046412,4.552325397809797
"C[C@@H](Cc1cccs1)N(C)[C@@H](C[NH3+])c1cccc(Cl)c1
",3.2475,0.85822958133,3.609149620607672
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",4.25384,0.575663026193,3.266351664682769
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",3.51882,0.470176582477,3.4161171932405563
"CCNC(=O)N1CCN(C(=O)C(=O)NCCCc2ccccc2)CC1
",0.6091,0.616643792951,2.0468633705211707
"O=C(c1ccccc1[N+](=O)[O-])N1CC=C(c2ccccc2)CC1
",3.5243,0.628563886514,2.0520642484983096
"Cc1cc(S(=O)(=O)NC[C@@](C)(O)c2ccco2)sc1C
",2.14394,0.888916325229,3.420054763746694
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",2.3835,0.738701425678,3.524962394737768
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",4.2919800000000015,0.8238024738390001,2.5545602147486424
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",3.7874,0.891878403301,3.1322407345122962
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",1.5184,0.7976141007590001,3.153482864367617
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",2.76,0.727068197173,2.7500333370793
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",0.0591,0.578245862454,3.1449023737714423
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",5.0429,0.398630142291,2.4115360052909853
"CCc1nn(C)cc1NC(=O)NCc1ccccc1Br
",3.0667,0.890177559742,2.364103707479348
"COc1ccccc1Nc1ncnc(N2CCc3ccccc3C2)c1N
",3.3737,0.7389803835500001,2.19577038015192
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",0.4242,0.62417648729,2.944476361681198
"C=CCSC1=C(C#N)[C@@H](c2ccc(OC)cc2)CC(=O)N1
",2.95308,0.8413159632449999,3.000123484050356
"CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O
",3.92326,0.690024717243,2.5881047478823302
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",-0.8874,0.78985408769,3.13651017037357
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",4.2968199999999985,0.731437823513,2.4419974180803847
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",3.5428,0.8317344393100001,2.92580690355312
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",4.54494,0.580017328237,2.9871738586004675
"CCOc1ncccc1C(=O)N1CC[C@H](c2nc(C)cc(C)n2)C1
",2.51684,0.862163932119,2.8082772776243097
"COc1cccc(OC)c1OC1CC[NH+](Cc2ccc([C@H]3C[C@H]3C)o2)CC1
",3.0465,0.802222809554,4.1694478989423684
"CCOC(=O)[C@]1(C[C@@H]2CC(c3cccc(F)c3)=NO2)CCCN(C(=O)CC)C1
",3.2907,0.68727667986,3.4696007522686605
"CN(Cc1ccc(F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",4.0622,0.625766272411,2.130085435453122
"Cc1cc(C(=O)N2C[C@H](CO)OC[C@@H]2C)c(Cl)cc1F
",2.00932,0.913476304209,3.2325247121827663
"COc1ccc(CC(=O)Nc2nnc(-c3ccccc3)s2)cc1OC
",3.4035,0.7188335066179999,1.892937774638181
"COc1ccc(OC)c(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)n2)c1
",2.71872,0.519915563311,2.975773885106287
"CCCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
",2.8797,0.738536767046,1.9786385445181465
"O=C(O[C@@H]1CCOC1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
",0.9037,0.460117421496,2.826307820610735
"C[NH2+]Cc1cccc(OCCC(N)=O)c1
",-0.366,0.695603805104,2.9684122396830386
"C[C@H](OC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1)[C@@H]1CCCO1
",3.0399,0.7851898608329999,3.6035058418809855
"CCSc1nnc(N)n1[C@@H](C)C(=O)Nc1sc(C)c(C)c1C(=O)OC
",2.63694,0.5803176485679999,3.0458165344209136
"COc1ccc(CNC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1
",2.98404,0.461865276286,2.502290736478777
"O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(OC(F)(F)F)cc1
",4.0716,0.710881414751,2.151017055322459
"C[C@H](NC(=O)c1ccncc1F)c1cccc(Cl)c1
",3.3651,0.917472159416,2.3508774135730497
"O=Cc1cn(C[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)c2ccccc12
",1.2154,0.615369030742,3.7492305030116646
"CC[C@@]1(C(=O)Nc2cccc(C)c2O)CC[NH2+]C1
",1.00262,0.709600233213,3.9222784969112734
"CCCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccccc1C#N
",2.9875,0.815400970661,2.657183949662423
"CCCN(Cc1cccc(Cl)c1)C(=O)c1cnc(CC)nc1
",3.7448,0.7913321738500001,2.1916499080552434
"Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.2923400000000003,0.484664054904,2.278647352354969
"CCN(C[C@@H]1CCOC1)C(=O)Nc1cnccc1C
",2.28032,0.908098633092,2.8237956041874646
"CC(C)c1n[nH]c(NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)n1
",2.8591,0.754545735667,2.69204320942079
"CCC[C@@H]1CN(C(=O)c2c(C)cc(=O)n(CC(=O)NC(C)C)c2C)CCO1
",1.63084,0.8240548321979999,3.0464745543590666
"CCCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O
",3.8454,0.649664031422,1.9267231049933624
"CCc1nn(C)c(Cl)c1C(=O)NCc1ccnc(OC(C)(C)C)c1
",3.1382,0.8868711540880001,2.659439431208952
"COc1cccc([S@@](=O)CCC(=O)Nc2ccccc2C)c1
",3.1400200000000003,0.8782485245939999,2.519182011232667
"[NH3+][C@]1(Cc2cc(F)cc(Br)c2)CCc2ccccc2C1
",3.3003,0.857084064572,3.41650550598691
"Cc1cc(NC(=O)C(=O)N[C@H](C)Cc2ccccc2F)c2ncccc2c1
",3.3682199999999995,0.683310302634,2.680779437615678
"CC(C)Oc1ccccc1CS(=O)(=O)c1ccc2c(c1)OCCCO2
",3.609,0.7924319369499999,2.2290963065991782
"COC(=O)c1cc2n(n1)CCN(c1cc(OC)nc(OC)n1)C2
",0.4971,0.7674928543619999,2.777148530370283
"O=C(NCc1ccco1)c1cc2cc3ccc(Cl)cc3nc2o1
",4.1574,0.5898241932230001,2.377379038186234
"CCc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCCC2)cc1
",4.5080800000000005,0.705709180608,2.798156399506464
"CCCc1cc(NC(=O)C(=O)N2C[C@@H]3CC[C@H]2C3)n(C)n1
",1.3219999999999998,0.863346173915,4.200017994649331
"NC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC[NH+]2Cc2ccc(F)cc2)CCO1
",-0.9143,0.7834366065039999,4.426129896054981
"Cc1occc1-c1nnc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1N
",3.32846,0.390003643544,3.302769340449688
"Cc1nc2ccccc2n1-c1ncc(Cl)cc1Cl
",4.03572,0.6480213505610001,2.1574941590235905
"O=C(Nc1cccnc1)c1cc(F)cc(F)c1
",2.6121,0.864779075099,1.7841867741482496
"Cc1cc(O)c(CNc2ccc(O[C@@H]3CCCC[C@@H]3O)cc2)cc1C
",4.30344,0.72720106575,2.944944587781982
"COC(OC)[C@@]1(C)Nc2ccccc2C(=O)N1c1ccccc1C(C)C
",4.2174,0.784542263304,3.2841614065368656
"O=C([O-])c1ccc(Cl)cc1-c1ccc(C(F)(F)F)cc1
",3.3893,0.835824538778,2.3025157953914377
"Fc1cccc2ncnc(NC[C@H]3CN4CCCC[C@@H]4CO3)c12
",2.4341,0.942198182122,3.2838504243051307
"N#Cc1ccccc1OCC(=O)Nc1cccc(N2CCCCCC2)c1
",3.95618,0.856930495548,1.9438979105162897
"O=C(Cc1ccc(Cl)cc1)N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccccc1
",2.2766,0.797443359586,3.2446046199484884
"CC(C)CN1CCO[C@H](CNC(=O)C[C@H](O)c2cccc(F)c2)C1
",1.7222,0.8008659805410001,3.0683602818222955
"Cc1ccc(CN(C)Cc2cccc(C(=O)N3CCCCC3)c2)s1
",4.31462,0.774501544878,2.063850195294366
"O=S(=O)(NCCc1ccsc1)c1ccc(F)cc1
",2.4082,0.916869338754,1.928690539114088
"COCc1cccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
",3.8505,0.8009141480609999,1.9297582595880134
"COCCCN(C)C(=O)NCC1([NH+](C)C)CCOCC1
",-0.642,0.638900879352,3.6801160751117177
"CNC(=O)CN(C)C(=O)CN(C)C(=O)c1cccs1
",0.0245,0.8517139895970001,2.290965685605965
"COc1ccc(OC)c(-n2nnnc2S[C@@H](C)c2nc3ccccc3n2C(F)F)c1
",4.2776,0.386927809345,3.036983257503704
"C[C@H](NC(=O)[C@@H]1CCO[C@H]1C)c1ccc(-c2ccncc2)cc1
",3.3508,0.924366820869,3.1882682924349286
"NC(=O)C[C@@H]1CCC[NH+](Cc2ccn(Cc3ccccc3)c2)C1
",1.2067,0.8375412630239999,4.1204491107372245
"COc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1C
",2.43512,0.8561460925579999,1.9329277067648791
"COc1cc(CN2CCO[C@@H](CC(=O)[O-])C2)ccc1O
",-0.2584,0.827398205696,3.0084290311459614
"CC(C)c1nnc(CN2C[C@@H](C)Oc3cc(F)ccc32)o1
",3.1196,0.857999311553,3.0966734188613065
"CC[C@@H](NC(=O)Cn1c(=O)cnc2ccccc21)c1ccc(OC)cc1
",2.6726,0.738019179109,2.488301375351833
"O=C(CSc1nc(=O)[nH]c2c1CCCC2)c1ccc(Cl)cc1
",3.2771,0.520365080628,2.3682991813625804
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccccc2C)C1=O
",2.4685200000000003,0.77161026188,2.556063850571146
"C(=C\c1ccccc1)\C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
",2.9884,0.734830473715,3.4283657864209056
"CC[C@H](NC(=O)NCC(=O)NCc1ccco1)c1ccc(Cl)cc1
",2.9997,0.7106972627339999,2.5194180016062084
"COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1
",2.9119200000000003,0.8387088633600001,1.823013330666143
"O=C(Nc1cnn(CC(F)F)c1)C1=Cc2cc(F)ccc2OC1
",2.7018,0.936873511139,2.735388530370283
"O=C(Cc1ccc(F)c(F)c1)N[C@H]1CCCC[NH2+]C1
",0.7394,0.84924329933,3.550949450341311
"CCN(Cc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1C
",3.25422,0.8341516543719999,2.0548924267982165
"COCC(=O)N[C@H]1CC[C@@H](SC)C1
",1.0331,0.751710015667,3.2837268719283585
"O=C(CNC(=O)c1ccc2c(c1)CCC2)NC[C@@H]1CCC[C@@H](O)C1
",1.5724,0.7736810543350001,2.8893351433008547
"Cc1ncc([C@@H](C)NC2CC[NH+](C[C@@H]3CCOC3)CC2)s1
",1.18592,0.868464501579,4.752466492666961
"CC[NH+](CC)[C@H]1CCC[C@]([NH2+]C)(C(=O)[O-])C1
",-2.4644,0.580515422977,6.14627701050579
"Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)NC[C@H]1CCCO1
",1.7679200000000002,0.876258120959,2.5191254609421563
"CC[NH2+][C@@H](Cc1ccccc1)c1ccc(Cl)c(OC)c1
",3.2157,0.855126198161,3.1847670444484475
"O=C1C[C@H](C(=O)Nc2cccnc2-n2cccn2)c2ccccc2N1
",2.3318,0.7707048506149999,2.8527195336502693
"CC[C@](C)([C@@H](O)c1cc(OC)cc(OC)c1)[NH+]1CCCC1
",1.5846,0.844578981117,4.367921856410057
"C[C@@H]1CC(=O)c2cnc(NC(=O)CSc3nc(O)cc(-c4ccccc4)n3)nc2C1
",3.135,0.470102245029,3.1235674435502148
"CCN(c1ccc(C[NH3+])cc1)[C@H](C)C(=O)NC(C)(C)C
",1.558,0.866296517535,3.377101304627197
"CN(Cc1ccc(Cl)nc1)C(=O)NCc1ccc(F)cc1
",3.2157,0.868093190715,1.9775552240827563
"Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)cc1
",4.4519199999999985,0.334939427554,2.1246352685891363
"O=C(Cn1ccc2cc(Br)ccc21)Nc1c(F)cccc1F
",4.3207,0.706487092836,2.081298295152017
"CS(=O)(=O)c1ccc(-c2nc(CSc3ncc[nH]3)cs2)cc1
",3.229,0.703180038523,2.4647431374065363
"O=C(Cc1cccc2ccccc12)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)C31CC1
",2.6107,0.663365788532,4.868023512736041
"N#Cc1cccc(N2CC[C@]3(CCCN(C4CCCCC4)C3=O)C2)n1
",3.10488,0.820645328797,3.5683720250121977
"Cc1csc(NC(=O)c2cnc([C@@H]3CCC[NH+](C)C3)cn2)n1
",0.88592,0.894848679235,4.279322017567827
"Cc1cc(N2CC[NH+](C)[C@H](C)C2)c([C@@H](C)O)cc1F
",0.91062,0.846053936188,4.5908541803858585
"CCCN1C(=O)CCc2cc(NC(=O)N(CC)C[C@@H]3CCCO3)ccc21
",3.4086,0.829554143426,2.8209552215056815
"COc1ccc2c(c1)[C@H]([NH3+])[C@H](Sc1nnnn1C)CC2
",0.6088,0.912915604198,3.840856156177368
"CCCN1C(=O)/C(=N/OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c2ccccc21
",4.7882,0.425829260426,3.1783718938000804
"C[C@H](C(=O)Nc1ccc(Br)cc1)[N+](C)(C)C1CCCC1
",3.7951,0.8052361200470001,2.9610437614156915
"CC[C@H]1CCCN(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)C1
",4.7087,0.807838729276,2.71575813210859
"COc1ccc([C@H](NC(=O)c2cc(C)nc3c2cnn3C)C2CCOCC2)cc1
",3.18302,0.708647278532,2.8851073807631065
"CN(C[C@@H](O)c1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1
",3.2862,0.494172939359,2.9839660532749046
"C[C@@H]1CO[C@@H](c2ccccc2Cl)CN1Cc1ccc([N+](=O)[O-])o1
",3.8032,0.607970414485,3.33088778246733
"O=Cc1cc(F)c(O[C@H]2CS(=O)(=O)C[C@H]2O)c(F)c1
",0.314,0.82989823632,3.6190828980232363
"O=C1c2ccccc2C(=O)N1CC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1
",3.4862,0.751644990593,2.441552923614756
"O=C(NCc1ccc(C(=O)N2CCCC2)cc1)[C@@H](O)c1ccccc1
",2.2724,0.8803633537440001,2.2666600763267706
"CCNc1nnc(SCc2ccc(Cl)cc2Cl)s1
",4.569,0.783017436863,2.209186466715897
"O=C(Cc1coc2cc3c(cc12)CCC3)N[C@H](CO)c1ccccc1F
",3.4529,0.722734314709,2.892778714229173
"CC[NH2+][C@H]1[C@H](Sc2ccc(C)c(C)c2)CCC1(C)C
",3.5360400000000003,0.870155579296,4.26258754473399
"CN1CC[C@@H](NC(=O)N(Cc2ccccc2F)C2CCC2)C1=O
",2.1205,0.927611081238,2.82645967081627
"C[C@H]1CC(Nc2cccc(C(=O)N3CCSCC3)c2)C[C@H](C)O1
",3.2435,0.906544164276,3.15400416762064
"CCOCCN(C)C(=O)N[C@@H]1C[C@@H](C)N(c2ccccc2)C1
",2.3317,0.821552640919,3.056349312853188
"O=S(=O)(CCCc1ccccc1)Cc1ccc(F)cc1
",3.3733,0.8020205210420001,1.7545101273752426
"CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](C)S(C)(=O)=O)n2)cc1
",1.8178,0.7994313707039999,2.6646366600371785
"C[C@@H](CC(=O)[O-])NC(=O)/C=C/c1cc(Cl)cc(Cl)c1
",1.6513,0.8478224092380001,3.1937818786972714
"CCCC[C@H](CC)C[NH+](C)C1CCC2(CC1)OCCO2
",2.4032,0.775849184933,4.928602951793081
"O=C(NCC1(c2ccccc2)CCOCC1)c1ccc([C@@H]2CCCO2)s1
",4.0778,0.829612702087,3.0404872057376657
"CNc1cccc(CN(C)c2ccccc2OC)[nH+]1
",2.1874,0.895878807721,3.3269771486527238
"C[C@@H](CC(=O)NC[C@@H](O)c1ccccc1Cl)NC(=O)C1CCCC1
",2.5746,0.7037064461239999,2.8422319236133404
"COc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1OC
",3.5931,0.756009878573,1.841272946050756
"Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(F)cc3)n2)cc1
",3.15802,0.676691597314,1.994376459364366
"Cc1occc1C(=O)NCC(=O)NCCc1nc(C(C)(C)C)cs1
",2.43072,0.838665925059,2.480569167626381
"Cc1ccc(-c2[nH+]c([C@@H]3CNC(=O)C3)[nH]c2C)cc1
",1.7161400000000002,0.850703240529,3.954467399059261
"O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc(Cl)c(Cl)c1
",4.3154,0.476093372624,2.320303703067861
"NC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2ccccc2C(F)(F)F)s1
",4.6586,0.5252403520310001,2.340986289042592
"C=CCN(CC(F)(F)F)C(=O)c1ccc2c(c1)COCO2
",2.7436,0.7985335967489999,2.619667493111214
"Cn1nc(Br)c2c(NCC(=O)N3CCCCC3)ncnc21
",1.5502,0.914614843211,2.5222082358167857
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@H](C)c2ccc(Cl)cc2)C1
",3.3857,0.8393094335600001,2.6652415583549054
"CC1(C)CC(NC(=O)c2n[nH]c(=O)c3ccccc23)CC(C)(C)[NH2+]1
",0.9359,0.776770803195,3.227955181612395
"Fc1ccccc1-c1noc2c1CN(c1ncccn1)CC2
",2.8334,0.722533283348,2.478973061328769
"O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1COc2ccccc2C1
",3.8667,0.895414232092,2.4061360118777038
"C[C@H]1OCCN(Cc2ccc(OC[C@@H]3CCCO3)cc2)[C@@H]1C
",2.8536,0.83070296008,3.263199931717782
"Cc1ccc(N2C(=O)CCC2=O)cc1NCc1cnc2ccc(C#N)cn12
",2.7799,0.719245584771,2.7225529348649946
"Cc1cc(C)nc(S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
",1.87654,0.767891905456,3.141915983867971
"CCOc1nnc(CN2CCC[C@@H]2Cn2cc(C)cn2)s1
",2.10632,0.82112533389,3.2881547619694347
"CC[C@@H](Sc1nnc2c(=O)n(-c3ccccc3OC)ccn12)C(=O)Nc1cc(C)ccc1C
",4.01504,0.401720302639,2.9817361758708287
"CN(c1ccccc1)C1CCN(C(=O)Nc2nccs2)CC1
",3.2758,0.929325378635,2.232355087955989
"CN1CCO[C@H](C[NH2+]Cc2ccc(F)cc2Cl)C1
",0.8731,0.8958578952959999,3.832130261617156
"O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NCc1ccccc1
",3.7604,0.5811371242450001,2.19369696775518
"CCCN1CCO[C@H]([C@H](O)c2cnccn2)C1
",0.6208,0.847016106551,3.4518809408087545
"COCCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2OC)c1=O
",1.5184,0.667811542209,2.217427378842069
"CCCc1noc(CN2CCC[C@H](c3nc4ccccc4o3)C2)n1
",3.5429,0.697248840434,2.8336812703589978
"CCS[C@H](C)c1noc(CN(C)Cc2c[nH]nc2C)n1
",2.5472200000000003,0.8445638413619999,3.8562117234536544
"COc1cccc(N/N=C2/C(=N)[N-]N(C(C)=O)C2=N)c1
",1.56844,0.732091068363,3.5230956555312987
"Cc1ccc(N2CC[C@H](C(=O)N[C@H](C)c3cc(C)oc3C)C2=O)cc1
",3.43516,0.8493869604500001,3.0644177895343025
"Nc1ccc(NC(=S)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1
",0.9596,0.433866562322,3.251272455976593
"CCC(=O)N1CCC(N[C@H]2CC[C@H]([NH+](C)C)C2)CC1
",0.0426,0.7765365987139999,4.127799708404863
"CCONC(=O)COc1cccc(C)c1
",1.44152,0.7539277950640001,1.9514023495731472
"C[C@H]1CCc2n[nH]c(-c3nc(-c4cccnc4)no3)c2C1
",2.6465,0.7779004306489999,3.2409129444532656
"Nc1c(-c2ccc(F)cc2)nsc1C(=O)NCCc1cccs1
",3.5654,0.723390033862,2.3496705422046027
"CCCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2
",0.9006,0.564386701043,5.130778899910356
"COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)CC1=O
",2.18562,0.7193355825100001,2.7370708942043507
"COC[C@H](NC(=O)c1ccc2c(c1)CCCC2)C(N)=O
",0.7955,0.847761997893,2.5345369981789267
"Cc1nc2ccccc2n1CCNC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O
",2.87862,0.695708551416,2.9546059618380216
"CC[C@H]1CCC[C@]2(C1)C(=N)NC(=O)N2C(C)C
",2.73627,0.758085176398,4.527863965314898
"CCCOc1ccc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C)oc2c1
",4.24524,0.610495048554,2.5278102586944304
"CC(=O)Nc1ccc(S(=O)(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc1
",3.4819,0.836595669246,3.519696281558001
"COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccc(CN2CCOCC2)cc1
",3.32682,0.8344360464499999,2.3425822795106246
"CCc1ccccc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1
",3.68132,0.7015253066179999,1.9715539447356871
"Cc1ccc(N2CCC(NC(=O)NCC[NH+](C)C3CC3)CC2)[nH+]c1
",-0.24578000000000005,0.6952561796369999,4.637394924683131
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",2.95512,0.685536395643,2.2805213127398627
"Cc1ccc([C@H]2CN(Cc3ccsc3)CCO2)o1
",3.22302,0.836804043263,2.9925333009751345
"O=S(=O)(c1cccs1)N1CCC[C@H]1CO
",0.8935,0.875986469286,2.673257068844155
"CO[C@@H]1CCCN(C(=O)c2ccncc2)C1
",1.3326,0.7631888221750001,2.437606395766018
"CCS[C@H]1CCCCN(C(=O)[C@H](C)Sc2ccccn2)C1
",3.6964,0.752011066692,3.2558830500440097
"CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
",4.2545,0.623345687743,2.0808476615078426
"CCOC(=O)N1CCC([NH2+][C@H]2C[C@H]3CCCc4cccc2c43)CC1
",2.7356,0.921974490658,4.031151024810652
"COc1cccc(C(=O)N2CC[C@H]3[C@H](CCC[NH+]3C3CC3)C2)c1F
",1.5061,0.918445516832,4.368061570263125
"CC(C)COCCNC(=O)NC[C@@H]1C[C@]12CCc1ccccc12
",2.8623,0.754364778568,3.758803742036501
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",2.5782,0.7299185130820001,3.19747043499921
"C[C@H]([NH2+][C@H](C)CCC1CCCC1)c1ccc([S@](C)=O)cc1
",3.4073,0.806126954395,4.1992865288940955
"CO[C@@H](C)c1cccc(NC(=O)N2CCC(=Cc3ccccc3)CC2)c1
",5.1053,0.799682613652,2.735227944998405
"Cc1ncccc1NC(=O)Nc1ccc(C(=O)[O-])c(O)c1
",1.10312,0.7916041193600001,2.498687917514397
"C[NH+](C)CCC1CCN(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1
",1.7473,0.776324444728,3.5112687460591387
"N#Cc1ccncc1NC[C@H](O)c1ccncc1
",1.49378,0.853968391173,2.913766721763345
"Cc1csc(N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)n1
",2.5712200000000003,0.780419366946,2.904910076326772
"CC(C)(C)c1cn2nc(N3CCC[C@@H]3Cn3cncn3)sc2n1
",2.3488,0.737729468911,3.510567319417669
"c1csc(Cn2ncc3[nH]c(-c4ccoc4)nc32)c1
",3.1292,0.613634162139,2.853177688463788
"C[C@@H](Cn1cc[nH+]c1)NC(=O)NC[C@H](C)N(C)c1ccccc1
",1.5148,0.820991565649,4.048859853473248
"CC(=O)Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3Cl)OC2=O)cc1OC(C)=O
",4.1885,0.391330660538,2.5305501138289177
"COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2C[C@@H]2CCCO2)c(OC)c1
",2.2634,0.637696311096,3.3633250912561965
"Cc1noc(C(C)C)c1C(=O)N1CCC[C@H]([NH+]2CCCC2)C1
",1.38972,0.927685749057,4.306809802795941
"Cc1nn(C)c(Sc2nc3ccccc3s2)c1[N+](=O)[O-]
",3.39762,0.536591135157,2.543443542644185
"Cc1noc(C)c1S(=O)(=O)NCc1cccc(Cn2ccnc2)c1
",2.01474,0.7409498019290001,2.3690683243520088
"C[C@@H](CC#N)N1CCN([C@H](C#N)c2ccccc2)CC1
",2.17106,0.84222804089,3.1851727553676508
"CC(C)[NH2+]Cc1nccn1Cc1ccnc2ccccc12
",1.9514,0.781169955156,3.0269611488054355
"O=C(NCCCc1c[nH]c2ccccc12)N1CCOC[C@H]1C1CC1
",2.9209,0.822527000193,2.8521057650192674
"CC(C)[C@@H](CNC(=O)c1cnn(C)c1-n1cccc1)N1CCOCC1
",1.2974,0.866790613092,3.073534805470865
"CC(=O)c1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
",2.68852,0.502988011416,2.4508562919887003
"Cc1ccc(SCCNC(=O)[C@H](C)n2cccn2)cc1
",2.66102,0.6542537541610001,2.646902267120513
"Cc1noc(C)c1C(=O)N1CC[C@@]2(CCCN(CCCc3ccccc3)C2=O)C1
",3.37894,0.763358471304,3.3668716194303787
"CNC(=O)C[C@H](C[NH3+])N1CCC(C[NH+](C)C)CC1
",-2.4105,0.525826931857,4.6149891405533445
"CNC(=O)c1cccc(NC(=O)C(=O)NCc2ccccc2)c1C
",1.60952,0.752943479082,1.7947078900979392
"Cc1[nH]ncc1C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",1.94442,0.895759599375,3.2909018410230613
"CCCC[C@H](O)c1ccc(Cl)c2ccccc12
",4.7168,0.793616140841,2.3152715758368387
"C[C@@H]1CN([C@@H]([C@@H](C)[NH3+])C(F)(F)F)C[C@@H]1C
",1.1355,0.759850655662,4.784876606589012
"CC(C)c1ccc(NC(=O)C[C@H]2SC[C@@H](C(=O)[O-])NC2=O)cc1
",0.4887,0.8324322865620001,3.411246125662597
"CNS(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(C)c(OC)c2)cc1
",2.40272,0.826602409288,2.325796841032652
"CSc1ccc(CCNC(=O)CN(C)c2nn3c(=O)cc(C)nc3s2)cc1
",1.97642,0.6111413022550001,2.5965678646720303
"CC(=O)Nc1ccc(S[C@@H](C)C(=O)NCc2ccco2)cc1
",3.035,0.7942334175920001,2.4239986365428408
"CC1(C)[C@@H](NC(=O)NCc2cc(=O)[nH]c3ccccc23)[C@H]2CCO[C@@H]21
",2.1408,0.802598941873,3.6202536943750565
"CC1(C)CC(=O)c2sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)nc2C1
",4.4904,0.54332326132,2.4081062540640445
"CCOC(=O)c1ccc[n+](CC(=O)Nc2ccc(N3CCCC3)cc2C)c1
",2.69812,0.626257413212,2.341569718081777
"CC(C)n1cc[nH+]c(N2CC[NH+](C(C)C)CC2)c1=O
",-0.6434,0.82430910288,5.015107227548187
"C[C@H](NC(=O)CCN1CCSC1=O)[C@H]1CCCO1
",1.229,0.827334249915,3.3238530004001348
"CCCn1c(S(=O)(=O)Cc2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=O
",2.7322,0.684497688081,2.6741461812315883
"CCN(CC(C)(C)O)C(=O)c1ccoc1C
",1.82102,0.8558384869050001,2.5886583654582225
"CC[C@H](NC(=O)[C@@](C)([NH3+])CC)c1cccc(Cl)c1
",2.3179,0.8480500717560001,3.510107355603754
"Cc1ccc(F)cc1NC(=O)COc1ccc(C(N)=O)cc1
",2.25052,0.890511221612,1.6593233571867572
"O=C1Nc2c(Cl)cccc2/C1=N/c1ccc(C(=O)[O-])cc1
",1.7764,0.924011133762,2.9593906869249995
"Cc1noc2ncn(CC(=O)c3c(C)n(C)c4ccccc34)c(=O)c12
",2.37594,0.536792080735,2.5528914559568623
"CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCCC2(C1)OCCO2
",1.9489,0.8608002600519999,4.790437588696365
"CC(=O)N(Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1)C(C)C
",0.5638,0.6340921690169999,3.8316689580801695
"Cc1sc(=O)n(CCC(=O)NC2CCC([NH+]3CCCCC3)CC2)c1C
",1.41294,0.8365333694050001,3.7726577367183545
"Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)[C@H](C)c1ccccc1)C2
",3.69802,0.5634669289299999,2.983238551669362
"O=C([O-])[C@H]1C[C@H]2CCCC[C@H]2[NH+]1CC(=O)N1CCCC1
",-1.4253,0.729634953055,4.928254829735238
"COc1ccc(NC(=O)c2cc(Br)ccc2OC)cc1Cl
",4.372,0.832284641356,1.678923991784954
"Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NCc2ccco2)n1
",2.96012,0.8500108646310001,2.8284228972107814
"O=C1c2ccccc2[C@H](O)N1Cc1ccccc1
",2.3335,0.8744529478120001,2.2843099170296157
"C#CCN(CC(=O)NC(=O)NCC(F)(F)F)[C@@H]1CCc2ccccc21
",1.9972,0.800372922834,3.1506834040859677
"CCc1oc2ccccc2c1CN(C)C(=O)NCCN1CCOCC1
",2.4688,0.8731507442569999,2.3951435438689512
"C[C@@H]([NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-])c1cc(F)ccc1O
",0.3219,0.834560163954,4.595991307859523
"CCN(Cc1ccccn1)C(=O)CCC(=O)c1ccccc1
",3.0932,0.7285471602920001,1.9137651154285145
"Cc1cccc(Cl)c1NC(=O)c1ccc(-n2cncn2)c(F)c1
",3.62052,0.7770776222319999,2.1002654534472054
"Cc1ccc(N(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(=O)c2ccco2)c(C)c1
",3.45194,0.5906555762169999,3.3691512878090704
"COCCNC(=S)N[C@@H]1CCCc2ccccc21
",2.1745,0.646981485603,2.5434513371479603
"COC(=O)c1cc(C[NH+](CCO)[C@H]2CCc3ccccc32)c[nH]1
",0.866,0.7037549129289999,4.298447524263995
"COc1cc(C(=O)Nc2ccnn2Cc2ccccc2Br)ccc1OC(F)F
",4.5562,0.546203365419,2.2544486352176776
"CC[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1
",0.6763,0.881983671505,2.693189101498298
"Cc1ccc([C@](C)(O)CNC(=O)[C@H](C)Sc2nnnn2C2CC2)o1
",1.41392,0.7340659864460001,3.613602093741719
"CN(C)c1ccc([C@H]2Nc3c(C(=O)N(C)C4CCCCC4)cccc3[C@H]3C=CC[C@@H]32)cc1
",5.9838,0.601044434334,3.563160526375122
"COc1cc(OC)cc(N2CC[C@H](CNC(=O)NC3CCCCC3)C2)c1
",3.162,0.805497903077,2.644053791152249
"CN1CCN(C2=NC(=O)C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)N2)CC1
",-0.1118,0.7698632912090001,3.1309154232899234
"CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(N)=O)cc1
",3.1005,0.8744312719059999,1.7496328039900213
"O=C([O-])CNc1ncc2c(n1)-c1ccccc1OC2
",0.1978,0.864699112139,2.898527265202839
"CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCOCC2)cc1
",2.9617,0.6326186768850001,3.300949437146894
"CCc1nc(C[NH+]2CCCC[C@H]2CNS(C)(=O)=O)cs1
",0.1921,0.8068875145700001,4.645299345882399
"CS(=O)(=O)c1cccc(OCC(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c1
",3.4052,0.662026071013,2.514242901516472
"NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)cc1
",2.0691,0.83452922904,2.3351707057992463
"O=C1Nc2ccccc2CC[C@H]1Sc1nnnn1-c1ccc2c(c1)OCCO2
",2.4791,0.727786526127,3.0486987527460623
"C[C@@H]1C[C@H]1c1ccc(CCC(=O)N2CCC[C@@H]2c2ccncc2)o1
",4.0943,0.8007091413799999,3.3358128588722127
"CN(Cc1cc([N+](=O)[O-])ccc1OC(F)F)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",2.5937,0.533713633248,3.456727278876887
"CS(=O)(=O)CC1(CC(=O)OCc2ccccc2F)CC1
",2.0838,0.757939432511,2.449126051801695
"COc1ccc(Cl)c2sc(N3CC[NH+](C)CC3)nc12
",1.293,0.916457209119,3.554902789678364
"NC(=O)c1ccc(/C=C/C(=O)NC[C@@H]2C[C@@H]2c2ccccc2)cc1
",2.7186,0.799496175668,2.80903146437109
"O=C([O-])c1cn(Cc2cccc(O)c2)c2ccccc12
",1.7587,0.7910242042389999,2.3499190342578338
"O=C(NC[C@H](O)c1c(F)cccc1F)Nc1ccc([N+](=O)[O-])cc1
",2.7281,0.573294611325,2.5602974133709164
"Cc1cccc(Cl)c1NC(=O)[C@H]1CC(c2c(F)cccc2F)=NO1
",4.05832,0.87398828516,2.82102221245243
"C[C@@H](Nc1ccccc1)N1C(=O)CCC1=O
",1.5935,0.790677998011,2.7589992385753828
"Cc1nc2sccn2c1CN1CCC[C@H](c2cc(=O)[nH]c(-c3cccnc3)n2)C1
",3.22912,0.55409851611,3.3538152322595884
"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc(N3CCOCC3)cc2s1
",4.8457,0.573949206396,2.6846617829873853
"C/C(=N/OCC(=O)[O-])c1ccc(C)cc1
",0.48552,0.542415422799,2.6069203608301823
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)NCCc1cscn1
",2.9183,0.904179985516,3.253032444747665
"Cc1cc(Cl)c2cn[nH]c2c1
",2.52472,0.639351484512,2.3519030658257662
"Cc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1C
",4.08274,0.705638800529,1.9482833356175069
"O=c1ccc([N+](=O)[O-])cn1CC[NH+](C1CC1)[C@@H]1CCCc2ccccc21
",1.8814,0.640071346562,4.134480956497538
"CC(=O)N1CCN(C(=O)CN2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)CC1
",-0.5227,0.723344751443,2.834518876958501
"CNC(=O)COc1ccccc1C[NH+]1CC[C@]2(O)CCCC[C@@H]2C1
",0.5213,0.750826029842,4.32442222342071
"CC[C@@H]1C[C@@](O)([C@@H]2CCOC3(CCCC3)C2)CCO1
",3.0459,0.8268106997229999,4.592998156282592
"O=C(Nc1ccccc1SC(F)F)C1[C@H]2CCCC[C@@H]12
",4.376,0.800436041556,3.2500045283232732
"Cc1cc(C(=O)CCC(=O)N2CCN(Cc3ccccc3C)CC2)c(C)s1
",3.98066,0.6828567318050001,2.175683046858264
"CC(C)[C@](C)(O)CNC(=O)Cn1c(=O)n(C)c2ccccc21
",0.8632,0.873520292412,2.893700222108724
"[O-]c1c[nH+]cc(Cl)c1Cl
",0.8811,0.568808225802,5.437410699533249
"Cc1ccccc1CN(C)C(=O)COc1ccc2nccnc2c1
",2.97562,0.717660380767,2.0589819678696166
"Cc1nn(CCCl)c(C)c1C(=O)N[C@H]1c2ccccc2C[C@H]1O
",2.12684,0.845406705783,3.2066867506625973
"Cc1sc(C(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-]
",3.36942,0.618350122369,2.4209104819860574
"Clc1cccc(-c2noc(CC[NH2+][C@H]3CC[NH+]4CCC[C@@H]4C3)n2)c1
",0.7056,0.8507179313600001,5.1438794658720735
"Cc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1
",2.83032,0.6833147472840001,2.080138905609408
"O=C(NC1CCCCCC1)c1cccc(-c2cnn(-c3nccc4nc(C(F)(F)F)ccc34)c2)n1
",5.3489,0.384944529477,2.7356180993468304
"CC(C)CNC(=O)N1CCC[C@H](C(=O)N(C)CC(C)(C)C)C1
",2.5685,0.8653935660299998,2.8424948631193767
"CCCCC[C@@H]1SC(=N)C(C(=O)N2CCOCC2)=C1C
",2.83467,0.7882171698899999,3.4127045805965097
"COc1cc(C)c(Br)cc1[C@@H](O)[C@H]1CCO[C@@H]1C
",3.22452,0.916190681828,3.7184865599813377
"Cc1ccccc1OCC(=O)N[C@@H]1C[C@@H]1C
",1.89842,0.8446904025049999,2.4861261567084245
"CC[NH+](Cc1cn2cccnc2n1)CC1CC[NH2+]CC1
",-0.8925,0.779410650431,5.245996702034395
"CC(C)(C)Oc1cc(C(=O)N[C@@H]2CCC[C@]2(C)CO)ccn1
",2.5398,0.894905064659,3.543479709875521
"COc1cc(OC)c(NCC(=O)Nc2cc(C(C)(C)C)no2)cc1Cl
",3.6933,0.78701730921,2.436923634366688
"Cc1cnc(CCNC(=O)N[C@H]2CCCc3ccc(F)cc32)s1
",3.50992,0.879006628176,2.9235910956414437
"O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)c1ccc(=O)[nH]c1
",2.6723,0.850723103122,2.2613433707449047
"N#Cc1cccc(OCCSc2nc3ccccc3c(=O)n2Cc2ccco2)c1
",4.08058,0.252980248336,2.286466550480503
"Cc1ccc(N[C@@H](C)[C@@H](C)O)c(Cl)c1
",2.82962,0.8040071774240001,2.8061095995035625
"O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
",4.7971,0.438667664741,2.0541621992442725
"CC[C@H](NC(=O)COc1ccc(Cl)c(Cl)c1)c1c(C)nn(C)c1C
",3.99004,0.8073171818780001,2.747312442956714
"Cc1ccc(C(=O)N[C@H](C(=O)/N=C2/NCCS2)C(C)C)cc1
",1.96842,0.894814207824,3.2698677900228867
"C[C@@H](C(=O)Nc1cccc(CC[NH+]2CCCC2)c1)[NH+]1[C@H](C)CC[C@H]1C
",0.6905,0.70961972014,5.247685763714168
"C[C@H]1CCN(C(=O)CCc2nc(-c3ccccn3)no2)[C@H]2CCCC[C@H]12
",3.4914,0.821526569954,3.409191906606021
"Cc1noc(C)c1S(=O)(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
",2.20744,0.779298376434,3.8676886048177237
"COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C([O-])C(=O)N1c1cccnc1
",3.3288,0.581541514838,3.0111088683634315
"COc1ccc([C@@H](CNC(=O)c2ccc(C)cc2C)[NH+](C)C)cc1
",1.92764,0.856259562209,3.1748086021821034
"CC[C@H]1CN(c2ccn(C)n2)[C@H](CC)C[NH2+]1
",0.3607,0.821187843587,4.78639021265248
"CC[NH+]1CC[C@H](N(C)C(=O)c2cc3c(s2)CCCC3)[C@H](C)C1
",2.0121,0.909477096607,4.592274164037881
"CC[C@@H](Nc1nc2cc(C)ccn2n1)c1ccccc1
",3.60092,0.764463894047,2.7900941978757836
"CC[C@@H](C)NC(=O)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
",1.5361,0.806456559994,2.599217940042454
"COc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2C[NH+]3Cc2cc3c(cc2Cl)OCO3)c1
",1.6585,0.8080245165809999,4.9614174531200685
"Cn1c(Cn2cccn2)nnc1[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1
",2.3158,0.578963159315,3.061393840790547
"CC[C@@H](C)C[C@H](C)NC(=O)c1sccc1C1CC1
",4.18,0.788942686019,3.1076253893557184
"O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCCC2)cc1
",4.3873,0.8653221688860001,1.6790002765174898
"COC(=O)CCC(=O)N1c2ccc(C)cc2[C@H]2C[N+](C)(C)CC[C@H]21
",2.22712,0.6318344227699999,3.605025869965495
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc(C(=O)[O-])cc1Cl
",0.3494,0.876783825961,4.994536854839335
"Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)s1
",2.92302,0.8272285284190001,3.0781604057999736
"O=C(NC1CCC(O)CC1)c1cccn(Cc2ccccc2)c1=O
",1.9299,0.906964193673,2.0481940080033976
"Cc1cccc(OCC(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)c1
",2.68282,0.892819977253,2.3101815312155924
"CCC[C@@H]([NH2+]CC)c1ccn(Cc2csc(C)n2)c1
",2.72582,0.825972667513,4.126016117007978
"CC[C@@H]1C(=O)NC(=O)C[C@H]1c1ccc(OC)c(Cl)c1
",2.5049,0.8652337995730001,3.0941345861541087
"CCOC(=O)[C@@H]([NH3+])CC1CC[NH+](Cc2ccccc2)CC1
",0.0452,0.748055906841,4.41920515288999
"CNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(C)n[nH]c3c2)c(C)o1
",1.93314,0.669729371745,2.677851685108898
"Cc1cccc([C@@H](CO)CC[C@@H]2CCCO2)c1
",3.03012,0.838891563442,2.941814064827593
"CCS(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(F)cc1)C(=O)CO2
",1.6611,0.794255075295,2.242866716260295
"CC(C)COc1cccc(C[NH2+][C@@H]2CCC[C@H](C)C2)c1
",3.3635,0.830719225175,3.8411063586065173
"CC[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)o3)c[nH+]2)CC1
",0.4019,0.838037515474,4.41970905817062
"COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2CCN2CCOCC2)c1
",1.408,0.635601447286,3.011193118514842
"C[C@@H]1CCC2=C3C(=O)N=C(SCC(=O)N4CCOCC4)N=C3S[C@H]2C1
",2.1051,0.737720812176,4.1218922042500195
"COc1ccc(-c2c(=O)n(OC)c3ccccc3[n+]2[O-])cc1
",1.3689,0.546649802782,2.552645937831919
"CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)CCc2cccs2)C1
",4.5241,0.527453737045,2.7227139224806165
"COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@H]1c1cccc(OC)c1OC
",4.5325,0.670829733296,3.2191126586327887
"Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4c[nH]c5ccccc45)nc13)O2
",3.32352,0.432925237738,3.6154076938390274
"Cc1cc(I)cc([C@H]([NH3+])C(=O)[O-])c1O
",-0.66188,0.741644470934,4.296364425842265
"CCOc1ccc([C@H](C)[NH2+][C@H](C)c2nc3ccccc3n2CC)cc1
",3.8405,0.688821291875,3.4795289864818733
"Cc1cnc(CNC(=O)NCC2(c3c(F)cccc3F)CCCC2)s1
",4.04092,0.8097045019600001,2.7426443022654836
"CNC(=O)N(O)[C@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C
",2.4981,0.367582200374,3.4756286559744662
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)c1n[nH]c([O-])n1
",-0.6482,0.7127040773350001,4.076790424494449
"CC(=O)Nc1nnc(SCc2c(C)cc(C)c(C(C)=O)c2C)s1
",3.91666,0.486387909608,2.4752856786810296
"Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)[NH+]4CCC[C@@H]4[C@@H]3C2=O)c(C)c1
",2.3748400000000003,0.609178129432,4.446121917884775
"Cn1cc(CN2CCO[C@@H](C(N)=S)C2)cn1
",-0.093,0.7711157802449999,3.2019653924215365
"C=CCN(Cc1ccc(OC)cc1)C(=O)c1cnn(-c2ccncc2)c1C
",3.41272,0.592241636557,2.302043444355503
"CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
",2.1383,0.555543387485,2.3070994102213596
"CCOC(=O)c1nn(-c2ccccc2)cc1C[NH+]1CCC(n2cccn2)CC1
",1.6655,0.666308853565,3.5290570756195105
"CN(C(=O)Cc1ccc[nH]1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",1.8291,0.909093387298,4.250433604956848
"COc1ccc(N2C[C@@H](C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2=O)c(OC)c1
",3.2379,0.7845011456759999,3.1572342634244563
"Cc1cccc(C(C)C)c1NC(=O)N1CC[NH+](C)CC1
",1.48062,0.85159444604,3.3289902009858436
"COC[C@H](C)CC(=O)N(C)[C@@H]1CCC[C@@H]1C[NH3+]
",0.528,0.754149024748,4.22930784073613
"C[C@@H]1CC[C@@]2(C[NH+]=C(N)N2C2CCCCCC2)C1
",0.9789,0.691154323893,4.763178991611871
"CC[C@H]1NC(=O)C[C@H](C)N(Cc2cccc(C)n2)C1=O
",1.40562,0.916302330454,3.232595015213068
"CCOC(=O)N1CCN(C(=O)c2cccc(OCc3nnnn3C(C)C)c2)CC1
",1.7473,0.730526559803,2.334787998444302
"CC[C@@H](C)NC(=O)c1nc(S(=O)(=O)CC)ncc1Cl
",1.4519,0.8400959053720001,2.8914027836746445
"COc1ccc([C@H]2O[C@@]23Cc2ccccc2C3=O)cc1
",2.9443,0.777207377133,3.4328620890260844
"CC(C)[C@@H](Nc1nc(-c2ccccn2)nc2c1CCC2)c1ccccn1
",4.2315,0.7194368957289999,3.0399189976299823
"Cc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3)n2)cc1
",4.78942,0.681639893795,1.7691318006455372
"CCC[NH+](CCC)C1Cc2cc(OC)c(OC)cc2C1
",1.8759,0.827975915508,3.5920078283584704
"CC(C)[NH2+]C[C@](C)(O)[C@@H]1CCO[C@]2(CCOC2)C1
",0.2949,0.779973052555,5.443727100288452
"O=C(/C=C/c1ccccc1)Nc1nc2ccc(F)cn2n1
",2.5203,0.749773112848,2.3403303795746666
"O=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC[C@H]1c1ccccc1
",4.856,0.7045575611049999,2.470098088648438
"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]CC1CCS(=O)(=O)CC1)C2
",1.5894,0.867987529191,5.367533464744093
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCSc1cnn(C)c1
",-0.2256,0.729435748508,4.862978192036245
"Cc1c(C2CC2)n[nH]c1NC(=O)c1ccc([S@](C)=O)cc1
",2.58522,0.909036579476,3.234900802757364
"CCN(Cc1cccs1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
",2.6619,0.7399893219589999,3.0470278444615864
"O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc(-c2ccccc2)nn1-c1ccccc1
",3.4388,0.608221209705,2.8778082376329124
"CC[C@H]([NH2+][C@@H](C)CS(=O)(=O)CC)c1ccc2c(c1)CC(=O)N2C
",1.0432,0.817900661415,4.23071039365267
"CNc1nc(-c2cccc(C3CC3)c2)nc(COC)c1Br
",3.9716,0.857448291899,2.43884101287024
"C[C@H]1CCN(C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)c2ccccc2S1
",2.81,0.5992308092090001,3.2061298424739797
"[NH3+]Cc1cccc(NC(=O)CN2CC[NH+]3CCC[C@@H]3C2)c1
",-1.2701,0.683386055415,4.670467753701008
"O=C(c1ccc(-n2cccc2)nc1)N1CCCN(CC(F)(F)F)CC1
",2.5825,0.850567106873,2.3949849306511815
"Cc1ccc(N)cc1SCC(=O)N[C@@H](C)CCC(C)C
",3.61022,0.581280523041,2.6398547637466936
"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NC[C@@H](CC(C)C)[NH+](C)C
",1.91724,0.7963415516689999,3.4937327801632394
"COCCCNC(=O)CCc1ccccc1Cl
",2.4253,0.760247907338,1.7025290818405558
"CCSc1nnc(SCCN2CCSCC2)s1
",2.7910000000000004,0.746193312622,2.7072988895328653
"Cc1n[nH]c(C)c1NC(=O)Cc1ccc(-c2ccccc2)cc1
",3.87474,0.743568678826,1.8868481645822242
"Cc1cc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)n(Cc2ccccc2)n1
",2.27182,0.516610373732,2.25546061592245
"CCCNc1cccc(CN2CCn3cnnc3C2)[nH+]1
",0.9299,0.893238643556,3.712791675443588
"O=C(Cc1cccs1)NCc1nnnn1C1CCCCC1
",2.0987,0.921602456396,2.363009625394948
"CN1CCO[C@H](CNC(=O)C2(C[NH3+])CCOCC2)C1
",-1.5281,0.689541958751,3.788464834956696
"CSC[C@@H](C)NC(=O)N(Cc1ccc(C#N)cc1)C(C)C
",3.22978,0.8638690964390001,2.8915434524851307
"O=C(Nc1cccc(-n2cnnn2)c1)c1cc[nH]n1
",0.6377,0.727683219637,2.64518108638166
"CC/[NH+]=C(/NCC1CC1)NC[C@@H]1CN2CCC[C@@H]2CO1
",-1.1047,0.4653284677310001,4.259364323146514
"O=C(Cn1ccnc1)Nc1ccc(N2CCCCC2)cn1
",1.9071,0.937376936992,2.2267054070326657
"Cc1cc2n(n1)CCC(=O)N2[C@@H](C)C(=O)NCc1ccccn1
",1.02812,0.92661803315,3.100623435609169
"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)NC[C@@H]1COCCO1
",1.5273,0.811257605415,4.3740437186210785
"COC(=O)C[C@@H](C)NC(=O)C[C@H]1C=CCC1
",1.4105,0.5741872225410001,3.187616366498633
"CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1
",4.3594,0.469679985901,2.8835475221321434
"Cc1c([C@@H](C)NC(=O)CCn2ccc(=O)[nH]c2=O)cnn1-c1cccc(F)c1
",1.4373200000000002,0.6770747171320001,2.917059728008057
"CC(C)c1ccccc1NC(=O)C(=O)NC1CCN(C(=O)c2ccoc2)CC1
",2.7625,0.7899815917730001,2.319690309998593
"c1ccc([C@@H]2C[C@@H]2C[NH2+]C2Cc3ccccc3C2)cc1
",2.5209,0.872398156837,3.7516459942340483
"CN(C)c1ccc(C(=S)N2CCCC2)cc1Br
",3.2864,0.760617135167,2.3164004607276265
"C[C@@H](Oc1cccc(Cl)c1)C(=O)NCCN1CCS(=O)(=O)CC1
",0.9539,0.829123001731,2.7179772188931928
"Cn1cnc(CNC(=O)C(=O)Nc2ccc(-n3cccn3)c(Cl)c2)n1
",0.9091,0.683369636175,2.6641658623954942
"NC(=O)c1ccc(CNC(=O)NCCSc2ccccc2)o1
",1.97,0.539579637733,2.197670609934009
"COc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2cc(C)ccc2-n2cccc23)cc1
",3.89982,0.671224771972,3.0065867637648847
"Cn1cc(COC(=O)/C=C/c2ccccc2OC(F)(F)F)cn1
",3.0753,0.618293354577,2.4015489075892202
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCc1nnc3ccccn13)C2
",1.96604,0.804672777551,2.9034944033374703
"CCc1ccsc1CN[C@H](C)c1cccc(Cl)c1
",4.8147,0.791452403271,2.721266913200866
"Cc1cc(Cc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)c(=O)[nH]n1
",3.31252,0.629995593918,2.370158673351749
"CCc1nc(N[C@H](C)c2ccccc2)c2onc(-c3ccc(C)cc3)c2n1
",5.32872,0.504569867668,2.803466310863889
"CC(=O)NCc1ccc(C(=O)Nc2cc(C)on2)cc1
",1.87142,0.89596285472,1.858889696490337
"C[C@@H](Cn1cc[nH+]c1)Nc1nc2sccn2c1[N+](=O)[O-]
",1.4202,0.574465489363,4.4658302023431835
"CC[NH+]1CCCN(C(=O)c2c[nH]nc2-c2cccc(Cl)c2)CC1
",1.4808,0.902463084317,4.101380606130953
"CC[C@H](C#N)Oc1cccc(CNC(=O)c2cccc(C)c2C)c1
",3.91442,0.847527664958,2.6001388599840034
"O=C(NCCN1CCOCC1)c1cccc(C(F)(F)F)c1F
",1.9065,0.867078616305,2.156888300440226
"O=C(Nc1ccc(N2CCOCC2)cn1)c1ccccc1I
",2.7751,0.788268530616,2.0921995591098352
"CN(CC(=O)N1CC[NH+](C2CCCC2)CC1)c1ccc(C#N)cn1
",0.05918,0.872249233492,3.761743840779317
"C[C@@H](CNC(=O)C1(C#N)CCC1)Oc1ccc(Cl)cc1
",2.91738,0.8996085837190001,2.7900714537233835
"CCOC(=O)CCn1c([C@H](C)Cl)nc2cccnc21
",2.6843,0.621854166877,2.76827886495186
"CN(C)c1ccc(CNC(=O)C[C@H]2C[NH2+]CCO2)cc1
",-0.2789,0.80572101537,3.5553168420192973
"O=C1CN(C(=O)CN2CCc3ccc(Cl)cc3C2)CCN1
",0.6565,0.888753412732,2.3094505435090915
"C[C@@]1(c2cccs2)NC(=O)N(CC(=O)Nc2ncc(C(F)(F)F)cc2Cl)C1=O
",3.221,0.714412102965,3.054239562950442
"O=C(NCCCn1cc[nH+]c1)NNC(=O)[C@@H]1COc2ccccc2C1
",0.274,0.549127987896,3.742386130067549
"C[C@H]1CC[C@@H](Nc2cncc(C(=O)[O-])n2)[C@H](C)C1
",1.0767,0.8770938691500001,3.9477083370614015
"CCC(CC)[NH+](CC(C)C)[C@@H]1CCC[C@@H]1C[NH3+]
",1.1265,0.67938137845,5.595131586555527
"Fc1ccc(NCc2ccco2)c(OCC(F)(F)F)c1
",3.9719,0.816340748101,2.2055528833035254
"CC(C)[NH+](CCO)C[C@@H]1CCC[NH+](C)C1
",-1.8033,0.527853097196,6.296588041130439
"COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)c([N+](=O)[O-])cc1OC
",4.1764800000000015,0.311300146258,2.426557793421951
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(S[C@@H]3CCOC3=O)cc2)C1
",0.8896,0.787240177551,4.184929896054978
"O=C(NC1CC1)[C@@H]1CCCN1C(=O)CCCCO
",0.4186,0.6893014772280001,2.491940343065119
"Nc1ccc(Cl)cc1COC[C@@H]1CCCCO1
",3.0079,0.8326691697499999,2.6179137657897407
"CC[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1cc(F)ccc1F
",1.0823,0.8750308807899999,2.7978802065305555
"COCC1=C(C(=O)OC)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1
",0.7787,0.758609161704,3.2585175972639466
"CC(C)(CNC(=O)NCc1cccnc1-n1cccn1)c1ccccc1
",3.0443,0.7102454476379999,2.343864566386737
"Cc1cnc([C@H](NC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)C2CC2)s1
",1.75532,0.876628990178,4.706670929254033
"CC[S@@](=O)[C@H]1CCC[C@H](NS(=O)(=O)CC2CCC2)C1
",1.7857,0.819292029884,3.887695322049625
"O=C(NC[C@@H]1Cc2cc(F)cc(-c3ncccn3)c2O1)c1noc2c1CCCC2
",2.883,0.7260710749860001,3.3055703453817613
"C[C@]1(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1(Cl)Cl
",3.4102,0.655968811319,2.8883619994036938
"O=C1N=C([O-])/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
",4.1362,0.287439728703,2.7070964770384016
"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)s1
",4.23084,0.545783198432,3.0696020542420355
"O=C(CCl)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
",2.8449,0.8379958345899999,1.9008978149318756
"COc1ccc(CNC(=O)Cn2c(=O)nc3n2C(=O)N(c2ccccc2)C3)cc1
",1.3581,0.6892567232179999,2.472076784357185
"Cc1ccc(/C(N)=N/OC(=O)CCl)cc1
",1.39732,0.281528709596,2.223216420867708
"CCc1ccc(CNc2ccc(-c3nc(C)n[nH]3)cc2)o1
",3.54762,0.732893963499,2.537227226989547
"CC/C=C(/C)C(=O)Nc1ccc(C(=O)NCC(C)C)c(Cl)c1
",4.0206,0.7492562863510001,2.20137211859484
"C[NH+](CCN1CCCC1=O)Cc1ccc(N2CCCC2)nc1
",0.3189,0.841629006852,3.661546860798424
"O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F
",4.1103,0.476601895575,2.1950212066994617
"CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCC1(c2ccccc2)CCCC1
",4.1307,0.7252184241290001,2.7256406211689694
"CCc1ccc(COc2ccc(C[C@H]([NH3+])CC)nc2)cc1
",2.786,0.845016589613,3.0376105375053744
"CC[NH+]1CCC[C@@H]1C[NH+](C)[C@@H]1CCc2cc(N)ccc21
",-0.162,0.6770782770550001,5.724381955241308
"CCC[C@@H](C)[NH+](C)[C@@H]1CCC[C@H]([NH2+]C)C1
",0.1941,0.668509682271,6.02627094844741
"COc1ccc(C[C@@H](C)[NH2+][C@H]2CCN(c3cc(C)nn3C)C2=O)cc1OC
",1.04562,0.7980353457580001,3.995581852988323
"Cc1cc(F)ccc1CCNC(=O)c1ccc2ncccc2c1
",3.65482,0.777822432239,1.885343968778031
"O=c1oc2ccc(Cl)cc2n1C1CC[NH2+]CC1
",1.1462,0.8394435818420001,3.632295153269127
"Cc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)c(N(C)C)c1
",1.48232,0.760518688438,2.21343475816756
"Cc1ccccc1SCC(=O)NC[C@@H](C)c1ccsc1
",4.06852,0.785157613237,2.6368285829099865
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(CC(=O)NC2CC2)CC1
",2.47892,0.802863532665,2.3384649215212256
"CCn1c(CC2CCN(C(=O)c3onc4ccccc34)CC2)nn(C)c1=O
",1.8378,0.705048594221,2.7146768109888697
"CC[NH+]1CCN(C(=O)c2cc(F)cc3nc(C)c(C)nc23)CC1
",0.74634,0.904081077128,3.586805638358449
"O=C(CC[C@@H]1CCCO1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
",3.1212,0.864107076622,3.2405755359376935
"O=C(NCCn1cc([N+](=O)[O-])cn1)c1cc(Br)c(Br)s1
",2.8078,0.587051442343,2.6321082429438856
"CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1c(Cl)cccc1Cl)N2
",5.5696,0.658912146099,3.4124165044832497
"CC(C)NC(=O)c1cc(-c2cccnc2)on1
",1.8748,0.8807501048630001,2.1101367741482497
"O=C([O-])CSc1nnc(Cc2ccncc2)n1-c1ccccc1Cl
",1.7485,0.628020756653,2.593573941113764
"CSc1sc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc1C
",3.47572,0.456826279926,3.456845239865368
"Cc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2F)c1
",4.4325199999999985,0.591174127025,2.9560309750403384
"CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(F)cc2Cl)c(=O)[nH]c1=O
",3.1514,0.58428104821,2.514239741727996
"C/C(=C/c1cc2ccccc2o1)c1nc2sccc2c(=O)[nH]1
",4.2913,0.575974412905,2.76350653026368
"C[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CC[NH2+]1
",1.0201,0.643647470137,3.7875251355749713
"COC(=O)CNC(=O)c1ccc(N2CCC[C@H](C)CC2)c([N+](=O)[O-])c1
",2.124,0.498111092854,2.5282867485675715
"COC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCOCC1
",0.7972,0.471621425569,2.6941563111895146
"C[C@H]1CCCC[C@H]1N(C)C(=O)COc1ccc(S(=O)(=O)N(C)C)cc1
",2.3528,0.77373800747,2.9042220685034152
"CC(C)Sc1ccc([C@@H](C)NC(=O)[C@@H]2COCCO2)cc1
",2.7797,0.844737230167,3.1094819157545714
"CCNC(=O)N1CC[C@@H]([NH2+][C@H](CC)C(C)C)C1
",0.7882,0.747595503474,4.365087984696544
"CON(C)S(=O)(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1
",1.8587,0.682875095901,2.3084580623137843
"Oc1cccc([C@H]2CN(c3cc[nH+]c4cc(Cl)ccc34)CCO2)c1
",3.5908,0.755217232427,3.6901837869972898
"C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCCCN(C)c1ccccc1)C2=O
",2.7659,0.527995609483,3.6571238641312998
"CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CC3)ccc21
",2.6787,0.784585452714,2.179076887333192
"Cc1cccc(C(=O)Cl)c1[N+](=O)[O-]
",2.28222,0.417910336309,2.1467221029500028
"C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)CCl
",3.1328,0.6644712796159999,3.336194684069488
"CC(C)OC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(Br)cc1F
",4.8083,0.555487824973,2.4805544894636604
"COc1ccc([C@H](C)NC(=O)c2cn(-c3ccc(C)cc3)nn2)cc1OC
",3.08392,0.716419779562,2.511402716967906
"C[C@@H](CNC(=O)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)C[NH+]1CCCC1
",1.6598,0.6949875528120001,4.440022708225454
"CC[NH+]1CC[C@@H](N(C)Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)[C@H](C)C1
",1.5929,0.845671078626,4.7297279616649055
"O=C(CCCNC(=O)c1ccco1)NC[C@H]1CCS(=O)(=O)C1
",0.3405,0.718146426027,2.7686003735155453
"C#CCN1C(=O)/C(=N/Nc2ccc(Cl)cc2)c2ccccc21
",3.136,0.6897143041949999,2.2939365439999424
"c1cc2c(c[nH+]1)N[C@@H](c1cncc(N3CCOCC3)n1)N2
",0.6635,0.859254994543,4.299518119922957
"NC(=O)[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
",4.5243,0.461707341748,2.5918239200423923
"C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCNC(=O)C1
",0.2954,0.751237222828,3.7900287427115593
"NC1=[NH+]C[C@@H](c2ccc3c(c2)OCCCO3)N1CC1CC1
",0.0099,0.845896126972,3.749143160456194
"CC(=O)N1CCCN(c2ncnc3ccc(F)cc23)CC1
",1.8275,0.808487650643,2.0906443896629376
"CCNC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccccc2)c(C)c1
",3.84402,0.714983845368,2.0044467971559694
"OCC1CCC2(CC1)OCCO2
",0.912,0.648272429383,3.109417379579944
"Cn1c(N2CCC(NC(=O)Nc3ccccc3)CC2)[nH+]c2ccccc21
",2.7829,0.7583286381409999,2.9270167364272237
"COc1ccccc1N1C(=O)/C(=C\c2ccncc2)SC1=S
",3.4960000000000004,0.622885891249,2.1909365439999444
"N#C/C(=C/c1cc(Cl)c(O)c(Cl)c1)c1nc2ccccc2[nH]1
",4.639480000000002,0.642644913297,2.4746541264175264
"C[C@H]1c2cc3c(cc2CC[NH+]1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCCO3
",1.7731,0.6775461968269999,3.9036799097899593
"COc1ccc(N2CCN(C(=O)C[C@H](O)c3cccc(F)c3)CC2)cc1
",2.6066,0.890190186928,2.430851063501521
"Cn1nc(C(F)(F)F)c(C#N)c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
",2.80508,0.6937326292899999,3.498800731574425
"O=C(NCC1CCN(C(=O)Cc2cccs2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
",2.1194,0.643189177989,2.7430941222503322
"CNC(=O)[C@H]1CCCN(C(=O)NCc2cccc(NC(C)C)c2)C1
",2.1745,0.7760815585259999,2.6000520631986994
"Brc1ccc(C[NH2+][C@@H]2CCOC3(CCCCC3)C2)s1
",3.4559,0.873051783882,4.6082655249236755
"Cc1cc2c(N[C@H]3CCO[C@@]4(CCSC4)C3)ncnc2s1
",3.46632,0.897740404123,4.329321530392649
"O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1)N1CCCCC1
",2.8147,0.8091978004189999,2.648825565786684
"COc1ccccc1-c1ccc(=O)n(CC(N)=O)n1
",0.4042,0.8793424426090001,1.9897386387349665
"O=C(/C=C/c1cccs1)Nc1nc(-c2ccc(F)cc2F)cs1
",4.8017,0.657933153857,2.314008304442366
"C[C@@](O)(CNC(=O)C(=O)NC1CC1)c1cccs1
",0.3504,0.704998025152,3.0593398469897664
"Cn1ncnc1NC(=O)N[C@@H]1CCSc2ccccc21
",2.1737,0.891392270697,3.1386281501304243
"CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1
",4.0062,0.842801873026,1.6410966973552448
"CC(=O)Nc1ccc(F)c(C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3F)C2)c1
",3.19368,0.8161592465180001,2.687494488167081
"CC(C)C[C@H]1C=NN=C1[C@@H]1CCC[NH+](Cc2ccoc2)C1
",2.1772,0.889149519461,5.474274730745036
"Cc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)c1
",-0.40848,0.747416740378,4.559883981650276
"NC(=O)CC1CCN(C(=O)CCn2ccc3ccccc32)CC1
",2.1454,0.921925169838,2.180059353393414
"COCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O
",2.0529,0.447355503681,2.626659010113757
"CCCNc1cc[nH+]c(CO[C@H](C)C(F)(F)F)c1
",2.79,0.850991373209,4.22967611072603
"SCCCOc1ccc(Cl)cc1Br
",3.8012,0.632429350552,2.127589750008827
"CCNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
",2.3594,0.8205365489740001,2.529480665394251
"CCc1ccc([C@H]2CC[C@H](C(=O)NCc3ccccc3)CN2C(C)=O)cc1
",3.865,0.847578225168,2.717360386454857
"O=C(Nc1ccccc1F)N[C@H]1CC[NH+](Cc2ccccc2)C1
",1.8046,0.79725536439,3.7055294781310235
"O=C(NCCc1c(F)cccc1F)[C@@H]1COc2ccc(F)cc2C1
",3.0139,0.922797242699,2.6542815762668432
"C[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(F)c(C#N)c1
",3.15568,0.7990150393909999,2.5266990938931944
"C[C@H]1Sc2ccc(C(=O)NCCc3ccco3)cc2NC1=O
",2.6848,0.905738839489,2.7916989555786444
"Cn1cncc1-c1nccn1-c1ccccc1OC[C@@H]1CCCO1
",2.8306,0.719062714695,3.06902493233083
"O=Cc1sc(N2CCc3ccccc3C2)nc1Cl
",3.1717,0.780044218205,2.5367343609031567
"CCCCN(C)C(=O)c1n[nH]c(CC)n1
",1.2392,0.804378017825,2.6342175465712714
"CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)(C)c2ccccc2)ccc1C
",3.94182,0.7546259562279999,2.169030703671531
"Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)c(Br)c1
",3.60182,0.722747957428,2.1463006433098144
"Nc1nnc(Cc2cccc3ccccc23)o1
",2.3958,0.727127860079,2.1424948895328644
"COc1cc(F)cc(CNC(=O)C[NH+](C)C(C)C)c1
",0.3736,0.80089295842,3.52049409589184
"Cc1nn(C)c(N)c1SC#N
",0.8839,0.5067159690290001,3.2625621400107576
"C[C@@H]1CCCCN1C(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1F
",3.1362,0.823493598206,3.2775094395141533
"CNC(=O)CNC(=O)CCc1nnc(-c2cc(C)nn2C)o1
",-0.42668,0.776624303783,2.5193374807680917
"CS(=O)(=O)CCN(c1ncnc2ccc(F)cc12)C1CC1
",1.7823,0.848344549094,2.571917360485221
"Cc1ccccc1C[C@H](C)[NH2+]CCc1cccc(C(N)=O)c1
",1.83102,0.810030946027,3.2467996290986716
"CCN(CC)C(=O)CN1C[C@H]2C[NH2+]CCN2C1=O
",-1.462,0.7062307763210001,4.275264035372812
"COCCN1C[C@@H](C(=O)N[C@@H](C)c2ccncc2)CC1=O
",0.7537,0.8535862959739999,2.9040660096267987
"Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1F)c(=O)n2C
",0.8649,0.756693050908,2.3540197882128417
"CC(C)[C@@H](CO)[NH+](Cc1ccccc1)Cc1nnsc1Cl
",1.7935,0.821201977312,4.3557272873321455
"COC(C)(C)CNC(=O)N[C@@H]1C[C@H]1c1ccccc1
",2.2667,0.8567039071170001,3.0411587795224246
"CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1
",2.8866,0.773952975465,2.6386124368850283
"CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)CNC(=O)c2ccc(C)c(C)c2)C1
",2.5766400000000003,0.704370629518,2.864392219029748
"O=C(NCc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
",4.4742,0.511452410827,2.1156960805276963
"CCCc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)[nH]n1
",1.2576200000000002,0.7753510307189999,3.400360011907953
"CCN[C@@H](C)c1cc[nH+]c(N(C)C2CCC(CC)CC2)c1
",3.5762,0.84628899413,3.879206404519716
"CC(=O)c1ccc(C(=O)N[C@@H]2CCC[NH+](Cc3ccccc3F)C2)s1
",2.0671,0.804862879824,4.0358518467202265
"Cc1ccc(NC(=O)C2CCN(C(=O)OCC(C)C)CC2)nc1
",2.83312,0.919657298388,2.1146068402815263
"CC(C)C[C@@H]([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1
",3.3209,0.828856618441,3.7386334624076767
"COc1ccccc1CNC(=O)CCC(=O)N1CCNC(=O)C1
",0.05,0.796989904754,2.0826467552223544
"CC[C@H]1CCCCN1C(=O)C[NH+](C)Cc1ccccc1F
",1.6315,0.884249919445,3.792554927488599
"COC(=O)[C@H](NC(=O)[C@H](C)c1cccc(C)c1)c1ccc(F)cc1F
",3.40722,0.826640090534,2.9398168648835057
"CCc1nc(C(=O)N(C)[C@H](C)c2ccc(Cl)cc2Cl)n[nH]1
",3.5071,0.913460559747,3.065115922120759
"O=C(NCCNC(=O)c1ncccc1C(F)(F)F)c1ccc(O)cc1
",1.9658,0.720864797225,2.1547462194542355
"C[C@@]1(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)CC1(Cl)Cl
",4.2679800000000006,0.791071583622,2.922745665119168
"O=C1OC(c2ccccc2Br)=N/C1=C/C=C/c1ccc([N+](=O)[O-])cc1
",4.258,0.319563795032,2.522482655461582
"COC(=O)c1c(NC(=S)NN2CCOCC2)sc(C(=O)N(C)C)c1C
",1.07852,0.595436324778,2.6699768017875005
"Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)Cc1nnc([O-])[nH]c1=O
",0.07882,0.482286230332,3.030646609611302
"Cc1nc(N)nc(COc2ccccc2C(C)(C)C)c1C(=O)N(C)C
",2.94552,0.915175933705,2.415341018036574
"OC[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1
",3.117,0.8492455703280001,2.869101117932418
"Nc1ccc2oc(S[C@@H]3CCOC4(CCCC4)C3)nc2c1
",3.9939,0.8200041706029999,3.885171350360217
"O=C(Cc1cscn1)N1CC[C@H]2[C@@H]3C=CC=CC3=N[C@H]2[C@@H]1c1ccccc1F
",3.9799,0.7642757837,4.361854942786456
"CCOC(=O)C1CCN(C(=O)COc2ccc3cc(-c4csc(C)n4)c(=O)oc3c2)CC1
",3.40542,0.405701779688,2.4738726468760732
"COc1cccc(CNC(=O)N(C)C2CCC2)c1
",2.3891,0.888967737635,1.880782195222684
"CCc1ccc(CC)c(NC(=O)c2cnn(CC)c2C(F)(F)F)c1
",4.2989,0.846384920667,2.394918247777001
"CC[C@H](c1ccc(F)cc1F)[NH+]1CCC[C@H](C(=O)Nc2ncccc2C)C1
",3.05292,0.835332882028,4.2506286623811915
"C=C(Cl)CCCCCC#N
",3.21298,0.554011936954,2.839346289752436
"CCOC(=O)C(=O)NNC(=O)[C@H]1C[C@@H]1c1cccc(F)c1
",0.6397,0.495463313801,2.99728631264348
"Cc1ccc(OCC(=O)NCC(C)(C)NS(C)(=O)=O)cc1C
",1.12624,0.795725110847,2.194393648963944
"CC[C@@H](C)Oc1ccccc1C[NH2+][C@H](C)c1ccccc1
",3.6885,0.801556303854,3.4973530500440084
"Cn1cc(C[NH+](C)CCc2ccc(Cl)cc2)cn1
",1.3309,0.8745817555069999,3.68069677745426
"CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
",4.2204,0.808603306198,2.618537808645625
"CCOc1ccc(N2CCn3c2nnc(C(=O)NCCC2=CCCCC2)c3=O)cc1
",2.809,0.703033906013,2.6531721759742664
"C[C@@H]1CCC[C@@](CO)(Nc2ccc(Cl)c(Br)c2)C1
",4.4556,0.8194762465369999,3.300684855603756
"Cc1cc(N2CCC(O)(c3ccccn3)CC2)nc(-c2ccccc2)n1
",3.33502,0.773655996063,2.3716821210426087
"CCC[C@H](C[NH3+])C1(O)CCC(c2ccccc2)CC1
",2.7335,0.837663642722,3.516872527264389
"C[C@@H]1OCC[C@@H]1C(=O)N1CC(C)(O)C1
",0.0046,0.6651866363210001,3.709054713848676
"CNS(=O)(=O)c1cccc([C@@H](C)Nc2ncnc3c2oc2ccccc23)c1
",3.4572,0.536885933086,2.8532805812089297
"COc1ccc(O)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccnc2)c1
",4.8006,0.591471191361,3.3747130324517483
"COc1cc(NC(=O)[C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)c(OC)cc1NC(=O)c1ccccc1
",4.56454,0.486735303519,2.6755080097809856
"C[C@H]1OCC[C@@H]1C(=O)NC[C@H](O)c1c(Cl)cccc1Cl
",2.568,0.894943861362,3.5293465526147703
"N#CCN(CC#N)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
",1.7010599999999998,0.548369757468,2.5977810557382703
"CC(C)C[C@H](CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)N1CCOCC1
",2.2807,0.738326400921,2.763703714229173
"Cc1nc(CCCN2C(=O)N[C@@](C)(C(C)C)C2=O)cs1
",2.35062,0.849022343285,3.1428675842595144
"COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1S(C)(=O)=O
",3.6033,0.6136681064739999,1.8694910657052224
"CC(C)C[C@@H](C)NS(=O)(=O)Cc1ccc(C[NH3+])cc1
",1.2825,0.8009209184980001,3.233799978244781
"COC(=O)NCC(=O)NC[C@H](C(C)C)[NH+]1CCc2ccccc2C1
",0.1244,0.7104352489419999,4.1036372048992185
"O[C@@H](Cc1ccc(Cl)s1)[C@@H]1CSCCS1
",3.1535,0.905834668887,4.0314777541402655
"CCOc1ccc(NCC(=O)NC[C@H]2COc3ccccc3O2)cc1
",2.4534,0.8085184631360001,2.4812670573594358
"CS(=O)(=O)N1CCCn2nc(CNC(=O)NCc3ccccc3)cc2C1
",1.0478,0.8250350664049999,2.433900591334764
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)NC(=O)CCC(=O)[O-]
",-2.1058,0.662006155678,5.207952414790781
"OC[C@@H]1O[C@H](Sc2nc3ccccc3n2Cc2nnc(-c3ccccc3)o2)[C@H](O)[C@H](O)[C@@H]1O
",1.0266,0.326503740999,3.7897249629333674
"COc1ccc(-c2cc([C@H]3C[NH+]4CC[C@@H]3C[C@@H]4CNC(=O)C3CC3)n(C)n2)cc1OC
",1.3912,0.711001013804,5.161640901455717
"O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
",4.1092,0.423089559633,2.167389061592452
"COc1ccc(NC(=O)N2CCC(Oc3ccc(C)nc3)CC2)cc1OC
",3.48252,0.8518569331810001,2.1306442435563024
"COc1cc([C@H]2CC(=O)c3cn4nc(-c5ccc(Cl)cc5)nc4nc3C2)cc(OC)c1OC
",4.3832,0.414300635457,3.0938192390670687
"C[NH2+][C@H](C)c1cc(F)ccc1SCC[NH+](C)C
",0.3165,0.7206916657100001,4.875911793228143
"O=C1CC[C@H](COC(=O)c2cccc(Br)c2)N1
",1.8845,0.872398221933,2.660424460452223
"C[C@@H]1CCCC[NH+]1C[C@@H]1CC[NH2+]C1
",-0.973,0.578347112341,6.538594474843495
"Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)[C@H](C)n3nccc3C)cc2n1
",3.87624,0.6242223329950001,3.6549219980312175
"CC(C)CN(C)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1
",2.96358,0.913185469216,2.847458252531755
"NC(=O)[C@@H]1CCC[NH+](CCCNC(=O)C2CCCCCC2)C1
",0.2433,0.497306637974,4.040491248337058
"COc1ccccc1CCNC(=O)C[NH+]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1
",0.9147,0.82705746268,5.130968580286903
"COc1cccc(CC(=O)Nc2ccc(C(C)C)cc2)c1
",3.9998,0.8685947641339999,1.5661531380332132
"COc1ccc(Br)cc1CNC(=O)c1cccc2cc[nH]c12
",3.869,0.7192853184550001,2.0949409396043386
"CNC(=O)[C@@H](C)Oc1ccc(C[NH2+]C2CC2)cc1
",0.4257,0.784096826189,3.5567178815266587
"Cc1ccc(N2C(=O)/C(=C\c3ccccc3O[C@H](C)C(=O)[O-])SC2=S)c(C)c1
",3.22644,0.54615391594,3.100114411785817
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)ccc2F)c1
",3.55602,0.8108865901960001,2.0282202586944305
"C[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1cccc2ccccc12
",4.5201,0.672990402381,2.8950553914498616
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc([N+](=O)[O-])c1
",1.378,0.654207536093,2.2171060856749705
"COCc1nc2n(n1)C[C@H]([NH2+][C@H](c1cccs1)C1CCCC1)CC2
",2.2957,0.8737121877840001,4.403618246602941
"Cc1nc2ncccn2c1CC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
",3.56882,0.7318871874330001,2.532944874079046
"CC(C)CCS(=O)(=O)[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1
",3.3171,0.731478432684,2.7154225345207497
"C[NH+]1CCN(c2cncc(O)c2)CC1
",-0.8781,0.639149480999,4.044399431845985
"c1ccc(Cc2nc(CN3CCC[C@H](CN4CCOCC4)C3)cs2)cc1
",3.2781,0.766033599513,2.6907278266552077
"CN(C(=O)/C=C/c1ccc(Cl)nc1)c1cc(Cl)ccc1C#N
",3.93628,0.610539262913,2.6204416421804524
"Cc1cc(C(=O)N[C@H](CO)c2ccco2)c(C)n1C1CC1
",2.49624,0.886973983172,2.8963480176114764
"CCc1ccc([C@H](CO)C[NH+]2CCOCC2)nc1
",-0.365,0.778203956948,4.410386840106541
"CC1=NN(C(=O)c2ccc(Br)o2)[C@@](O)(C(F)F)C1
",2.2176,0.909893498902,3.518998304603582
"[NH3+]CCOCC[NH+]1CC[C@@H]2CCCC[C@@H]2C1
",-0.6601,0.628776190453,5.5223421785618445
"COC(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
",4.404,0.576002960248,2.0737183302003874
"Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)N[C@H](C)c2ccccc2)cc1
",5.22866,0.482286872141,2.5413075702777235
"O=C1/C(=C\c2ccco2)Oc2c1ccc1c2CN(c2ccc(F)cc2)CO1
",4.3914,0.60533331443,2.7112106745936213
"CCCCc1nnc(NC(=O)C(=O)N[C@H](C)c2cn(C)nc2C)s1
",1.73852,0.778634624052,3.0048051056786065
"CCCOc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1
",4.4442,0.694816541902,1.9675411507005836
"CC1=C[C@@H]([C@H]2NN[C@H](S)N2/N=C/C2=c3ccccc3=[NH+]C2)N=N1
",-1.7756,0.4156578477,5.898373698968692
"c1cc2c(-c3cnn(-c4nnn[n-]4)c3)cc(NC3CCCC3)nc2[nH]1
",1.9123,0.589628850256,3.643505390022796
"CN1C(=O)C(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O
",1.9079,0.580546638601,3.153999073243209
"COc1ccc(CC[C@@H](O)[C@H](C)c2ccccn2)cc1
",3.1874,0.8642261387829999,2.722951702736072
"CCN(C(=O)CN1C[C@@H](C)OCC1(C)C)c1nc2ccccc2s1
",3.1485,0.840591773159,3.1936056797314216
"CC(C)Cc1ccc(C#N)c(SCC(=O)c2c([O-])on[n+]2C)n1
",1.01288,0.4474154116699999,3.526594718028779
"Cc1cc(C(F)F)nn1CC(=O)N1CC(c2ccncc2)C1
",2.1501200000000003,0.8725105476999999,2.6170459296962143
"NC(=O)CC1CC[NH+](CC(=O)NC2CCCCC2)CC1
",-0.3944,0.665732191536,3.5925554715047987
"CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2C[C@@]1(C)C(=O)NC1CCCCC1
",-1.1391,0.514681957103,4.005946364477918
"CC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)cc1C
",2.68692,0.8362296290100001,2.4834976831668443
"Cc1cc(F)ccc1CCNCc1cn(C)nc1C(C)(C)C
",3.4974199999999995,0.837661733549,2.454683357186756
"COc1cc([C@H](C)NC(=O)N[C@@H](C)c2ccccc2)ccc1OC(C)C
",4.6038,0.72818173925,2.6267319959985773
"CC1CC[NH+]([C@@H](C)CNC(=O)[C@@H](C)N2C(=O)[C@@H](C)Oc3ccccc32)CC1
",1.0085,0.819940295507,4.440056411369046
"C[C@H](O)[C@@H](C)Nc1c(F)cc(F)cc1F
",2.2851,0.818502667963,3.101285625338834
"Cc1ccc(CNC(=O)C(=O)NC[C@H](O)C2CCCCC2)cc1
",1.66862,0.7286383858600001,2.5138660391594647
"COC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2O)c1
",2.9619,0.8054425457529999,1.818259044450313
"CC(=O)Nc1cc(C)c(S(=O)(=O)Nc2ccccc2OC(F)(F)F)c(C)c1
",3.96124,0.7656620502789999,2.2344413464534068
"O=C1[C@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1C/C=C/c1ccccc1
",2.7363,0.6928306278399999,2.9801313145559902
"CC[C@@H](c1ccccc1)[S@@](=O)CCC(=O)NC(C)(C)C
",3.1912,0.8629062936599999,3.3581913788494315
"CC(C)c1cc(NC(=O)C2C[C@H](C)O[C@H](C)C2)[nH]n1
",2.6752,0.8790550637100001,3.8702092273750686
"CN1C(=O)CC[C@@H](C(=O)NC2CCCCC2)[C@@H]1c1cccc(F)c1
",3.1841,0.910604491399,2.989028749438962
"C[C@H](N[C@H]1CCN(C2CCCCC2)C1=O)c1c[nH]c2cc(F)ccc12
",3.8912,0.8557451433300001,3.2267460504038668
"CCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)cc1
",4.90094,0.428755755122,2.138733948357641
"CCOc1cc([C@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)ccc1O
",5.59382,0.319329104434,3.020919231610785
"[NH3+]C1(c2cccnc2)CCCC1
",1.0928,0.669953771798,3.335447935034211
"Cn1c(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCCC2)c(C#N)c(=O)n(C)c1=O
",-1.54862,0.712235386526,4.725639566887383
"O=C(NCc1ncc[nH]1)Nc1ccc(Br)c(F)c1
",2.633,0.812424009746,2.2493375979376165
"COC(=O)[C@H](C)C[NH2+]Cc1ccccn1
",-0.0459,0.712468740042,3.779347178734264
"CN1CC(=O)N2CCN(C(=O)c3ccccc3Cl)C[C@@H]2C1=O
",0.465,0.770632596144,2.6899114218009466
"Cc1noc(CNC(=O)[C@H]2C=C[C@H]([NH3+])C2)n1
",-0.81918,0.684869387366,4.320091751114019
"O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
",3.7826,0.332594196366,4.358970764002697
"Cn1nc2n(c1=O)CCN(Cc1cccc(-n3cccn3)c1)C2
",0.7833,0.7290678011939999,2.6430020002987487
"CCC(CC)N1CC[NH+](C[C@H]2CC=CCC2)CC1
",1.7318,0.736982517083,4.552813171467487
"CC(C)c1cccc2c1OCC[C@@H]([NH3+])[C@@H]2O
",1.2364,0.759658713735,3.9575852476175135
"CCS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)cc1
",4.87764,0.361139803925,2.5245914176065565
"COCCN(C(C)=O)[C@@H]1N[C@H](C)[C@@H](C(=O)Nc2nnc(C(C)(C)C)s2)S1
",1.6461,0.754255099357,4.25950420273095
"Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCN(c2nccs2)CC1
",2.73952,0.705472633172,2.541389780523952
"COc1ccc(CNc2ncnc3c2[nH]c2ccc(F)cc23)cc1
",3.8709,0.579286109493,2.1710075292647435
"CCCNC(=O)N[C@@H](C)c1cccc(OC(C)C)c1
",3.244,0.815113792115,2.321456748171688
"C[C@H](O)CCC(=O)N[C@@H]1CC1(C)C
",1.0621,0.6970862861210001,3.1993475012989885
"CCc1ccccc1SCc1ccc(C(=O)[O-])o1
",2.4978,0.775046282336,2.662821760833543
"COc1ccc(C)cc1NC[C@@H]1COc2ccccc21
",3.59172,0.896813010649,2.587797115647668
"Cc1ncccc1C(=O)N1CCN([C@H](C)C#N)CC1
",1.0599,0.80631209374,2.722819068144892
"Cc1cc(C)cc(N2CC(C)(C)C2=O)c1
",2.67624,0.639923116882,2.314813118803917
"COC(=O)C(C)(C)CNc1cccc(C(F)(F)F)c1
",3.3165,0.841388495808,2.2644544819860557
"Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)NCc3ccccc3Cl)C2=O)cc1C
",2.56644,0.743020104752,3.2530990667456354
"Cc1cccnc1NC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1
",4.54934,0.540179225055,2.2873611266731864
"CN(C)C(=O)Cc1ccccc1NC(=O)NC[C@]1(O)CCCc2ccccc21
",2.6629,0.741918438947,2.8941263896813414
"COCCN(C)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1
",1.7483,0.842204105937,2.7024157276805045
"C[C@@H](O)CNc1nc(Br)cs1
",1.6983,0.847147894392,3.277272637985819
"Cc1cnc(C)c(-c2cc(O)c3c(c2)CN(CC[NH+]2CCCC2)CCO3)n1
",1.33914,0.8610273892910001,3.821196967755181
"CCC[C@@H]1SCC(=O)N1c1nncs1
",1.7441,0.797790234422,3.6686355796884196
"COc1ccc(CNC(=O)NC[C@H](C)C[C@H](C)O)cc1C
",2.20982,0.723844631277,2.8554220378982613
"C[C@@H]1CCCC[C@@]12NC(=O)N(CN(C)Cc1ccc3c(c1)OCCO3)C2=O
",2.3478,0.821466603871,3.690502418413176
"C[C@H]1[C@H]([NH2+]Cc2nncn2C2CC2)CC(=O)N1Cc1ccccc1
",0.866,0.869538108563,4.042023437615237
"C[C@@H]1OCC[C@H]1C(=O)NCc1ccc(CN2CCc3ccccc32)cc1
",3.2905,0.8842274059659999,2.9960728866868376
"CCn1ccc(C(=O)NCc2ccccc2F)n1
",1.9721,0.902351919114,1.935952982553001
"[NH3+]C1CCC(OC(=O)Nc2ccc(F)cc2)CC1
",1.9273,0.8502896522869999,2.7273855617385205
"Cn1cc(/C=C/C(=O)NC[C@H]2CC[NH+](C3CC3)C2)c2ccccc21
",1.3749,0.8099757573340001,4.2140588891202535
"CCCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C)o1
",3.95462,0.892494917892,2.790332075966912
"CC[C@@H]1CC[C@@H](C(=O)Cc2ccc(O)cc2)C1
",3.3301,0.8485142777850001,2.7749460114523976
"CC(C)C[C@@H](C(=O)NCCc1ncnn1C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",0.8397,0.5731377339379999,3.7395868729075072
"CC[C@@H](CSC)N(C)C(=O)c1c[nH+]cc([O-])c1
",0.7879,0.79305831249,4.908874669482324
"O=C(NCCCC1CCCC1)NC[C@@H]1CCC[C@H](O)C1
",2.8071,0.651812935255,2.9607192303083187
"C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O
",2.9918,0.6063333437430001,4.504070898926812
"C#CCNC(=O)c1ccc(N[C@H](C)CCCO)nc1
",1.0175,0.649524482215,2.9132689955759514
"COc1cc2c(cc1O)C[C@H]1c3cc(O)c(OC)cc3CC[NH+]1C2
",1.3534,0.787259047728,4.2936561250045715
"C[C@H](CNC(=O)N1CCN(C(=O)C2CCCCC2)CC1)N1CCOCC1
",1.1412,0.8207513255600001,2.704648252690712
"CC(C)c1cc(C(=O)NOCc2ccccc2)c2ccccc2n1
",4.2198,0.687572098724,2.053505713689015
"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1C
",3.61764,0.717277491654,2.3096232808574744
"CC/[NH+]=C(/NC[C@@H](C)Cn1cccn1)N1CCC[C@@H](C)C1
",0.2972,0.620106341448,4.107049973120933
"CN1C[C@@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1=O
",-0.1716,0.8363642004430001,3.8303253613757096
"COc1ccncc1NC(=O)[C@H](C)c1ccc(Br)s1
",3.6564,0.898860329159,2.8503055703219617
"CNC(=O)Cn1cc(OCc2ccccc2F)c(=O)cc1CO
",0.8047,0.838467393045,2.402143859512295
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2cc(F)c(C)cc2F)cc1
",3.1337200000000003,0.870706845622,2.8242572631876577
"C[C@H](CN1CCOCC1)N1CCN(C(=O)c2cccc(F)c2)CC1
",1.3042,0.8405187781550001,2.547335206013056
"N[C@@H](c1ccc(C2CC2)cc1)c1nccs1
",3.0686,0.869298269042,2.6898622486088275
"C[C@@H]1CN(Cc2ccc(-n3cncn3)cc2)[C@H](c2ccccc2)CO1
",3.2293,0.7231443611839999,3.031073805081622
"Cc1ccc(-c2ccsc2C(=O)N(CC(N)=O)C(C)C)cc1
",3.0594200000000003,0.910415482827,2.235574895648295
"Cc1cccc(COc2ccccc2C(=O)[O-])n1
",1.33252,0.820062865407,2.3080751544987024
"CN(CC(=O)NC(C)(C)C)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1-n1cccc1
",3.6685,0.631402871237,2.6655203630855926
"CCCCCCn1cccc1[C@@H](C)O
",3.1217,0.684037549859,2.8189233015819117
"N#C[C@@H]1CNCCN1Cc1nc(-c2ccccn2)no1
",0.42898,0.882594314954,3.1880498962977573
"CCn1cc(/C=C2/Oc3c(ccc(OCC(N)=O)c3C)C2=O)c2cc(OC)ccc21
",3.45852,0.6195245777830001,2.6358855711997293
"Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
",3.25544,0.473595353299,2.3879272974439445
"C[NH2+]CCC(=O)N1CCCCCC1
",-0.0277,0.677878283039,3.0512310182000943
"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccsc2)cc1OC
",5.7448,0.539569959947,3.2760854409065447
"O=C(CCC1CC[NH+](C[C@H]2CCOC2)CC1)Nc1ccc2c(c1)OCCO2
",1.5079,0.798886673382,3.8160553789112255
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC[C@@H]1CCC1CCCCC1
",4.9597,0.711859835942,3.4216214142292314
"Cc1ccc(Cl)cc1S(=O)(=O)NC[C@H](O)Cc1ccccc1
",2.53032,0.8481495550679999,2.3665265542095213
"Cc1cc([N+](=O)[O-])c(-c2ccc(C(=O)[O-])o2)cc1Cl
",2.18012,0.6358848216130001,2.798720436737188
"O=S(=O)(CCCC(F)(F)F)/N=C(\[O-])C=C1CCSCC1
",1.8709,0.5735489380600001,3.977102974878616
"C[C@H](C(N)=O)S(=O)(=O)Cc1ccc(F)cc1
",0.6143,0.859723095143,2.5476856122017573
"CC(C)c1ccccc1NC(=S)NNC(=O)[C@H](C)n1c(=O)oc2ccccc21
",3.2967,0.45369552133,2.854819491321667
"COc1cccc(S(=O)(=O)CC(=O)N[C@@H](C)c2ccccc2Cl)c1
",2.9997,0.8425829934990001,2.443251259524761
"NC(=O)CN1C(=O)[C@]2(CCN(c3ccc4cc[nH]c4n3)C2)c2ccccc21
",1.5429,0.746604342022,3.6836794409548457
"COC[C@@H](C)NC(=O)COc1ccc(C)nc1C[NH3+]
",-0.33818000000000004,0.7334078517489999,3.28536739905926
"COCCOC(=O)N1CCC[C@@H](c2nnc(C[NH+]3CCCCC3)n2C)C1
",0.3463,0.752095290577,4.044042098844558
"CC(=O)OS(=O)(=O)c1ccc(C)cc1
",1.24682,0.703142862497,2.0637728933844457
"COc1ccccc1[S@@](=O)Cc1cn2ccccc2n1
",2.6507,0.737660217446,2.9653459220137144
"CN(C)c1nc(CNc2c(F)cc(F)cc2F)ns1
",2.6335,0.935643793405,2.7933587068381267
"O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1nncs1
",2.301,0.8458475217,2.3630803011024213
"Cc1nn(C)c(C[C@@H]([NH3+])CCC(F)(F)F)c1Br
",1.98652,0.912059885886,3.894287484927747
"O=C(Cc1ccc(Br)s1)NCC(=O)Nc1cn[nH]c1
",1.5311,0.776753702522,2.4762540717296453
"CC(C)Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O
",3.6428,0.669630025621,2.284489462744581
"COC(=O)COc1ccc(NC(=O)/C=C/c2nc3ccccc3s2)c(C)c1
",3.80842,0.502291071693,2.246824263536324
"Cc1cc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)no1
",3.86702,0.7909722124899999,2.6925913838716755
"Cc1ccsc1[C@@H](C)[NH2+]C[C@@H]1CCCN(c2ncccn2)C1
",2.38752,0.92126586318,3.9790227387216737
"CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccccc1OCC(=O)[O-]
",-0.0151,0.6704204599920001,2.97747263342006
"O=C([O-])COc1nc(-c2cccnc2)nc2c1CCCC2
",0.5461,0.8300722637450001,2.8201858650727747
"CC(C)[NH2+][C@@H]1CCN(C(=O)OCc2ccccc2)C1
",1.3693,0.901124600791,3.339518681110543
"O=C(N/N=C1/C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(Cl)cc1
",4.16,0.634391025814,2.0837355424665454
"COc1ccc(-n2nc(C(=O)N[C@H]3CCCCC[C@H]3CO)cc2C)cc1
",2.86032,0.800951354861,2.9357745115910934
"Cc1ccsc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1
",2.03382,0.893510514376,3.3138089341098333
"CC(C)N/C([O-])=C(\C#N)C(=O)CC[C@H]1CCCO1
",0.60818,0.432365989823,3.7322148862362345
"CC(C)(C)c1csc(CSc2nnnn2CCO)n1
",1.7117,0.8536917250830001,2.7382826155129063
"CCC[C@H]1CN(C(=O)CCNC(=O)/C=C/c2ccco2)CCO1
",1.8266,0.7833673055679999,2.9219841026344504
"O=C(/C=C/c1nc2ccccc2o1)Nc1ccc(CN2CCCC2=O)cc1
",3.6021,0.686936258645,2.268128493483591
"Cc1noc([C@@H](C)N2CCN(Cc3cn4c(C)cccc4[nH+]3)CC2)n1
",1.63204,0.727821107934,3.9555966147883086
"CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3cccs3)=NN12
",4.6389,0.661112716133,3.6651898454411156
"COc1cc(/C(N)=N/OCc2ccc(Br)cc2)ccc1OC(F)F
",3.8962,0.420150779289,2.241907660476816
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC(OC[C@H]2CCCO2)CC1
",2.7948,0.7969204102069999,3.4821309776387945
"CC(C)c1ccccc1NC(=O)c1cccc(NC(=O)c2cnc3ccsc3c2)c1
",5.9243,0.419488563637,2.132753102505633
"C[NH+]1CCC(c2cccc(N[C@@H]3CCCOC3)[nH+]2)CC1
",0.4837,0.860918607184,5.154156806336872
"CC(=O)Nc1ccc(OC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1
",3.0665,0.6051688695440001,2.479163002748175
"CC(C)CCN1C[C@]2(CCC[NH+](CC(=O)N3CCOCC3)C2)CCC1=O
",0.1788,0.7743838495700001,4.762526023258894
"Cc1cccc(C2=CCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)c1
",3.73672,0.874654152718,2.859391021921482
"Cc1noc2nc(C(C)C)cc(C(=O)N(C)C(C)C)c12
",3.13502,0.851530279234,2.6109442424161102
"CC[C@@H](Sc1nnc2ccc3ccccc3n12)C(=O)Nc1sc(C)c(C)c1C(N)=O
",4.1691400000000005,0.42199958116,3.0512902904707366
"COC(=O)[C@H](C)Nc1nc(C(F)(F)F)ccc1C(N)=S
",1.7080000000000002,0.656329462407,2.9909537775534005
"CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
",3.38322,0.639864117724,1.725547384931465
"CC[C@@H](C)N1C(=O)[C@](C)(C2CC2)NC(=O)C12CCCC2
",2.2248,0.862566585944,4.1808226548969945
"COc1ccc(/C=C(\C#N)C(=O)N(C)Cc2ccc(F)cc2F)cc1
",3.5389800000000005,0.602330052052,2.27111210574186
"COc1cc([C@@H]2NC(=O)c3oc4c(C)c(C)ccc4c(=O)c32)ccc1O
",2.95684,0.733947848553,2.991599868075328
"O=C(c1cccc2c1NCCC2)N1C[C@H](CO)[C@H](CN2CCOCC2)C1
",1.0574,0.852984374415,3.362912157941897
"CC(C)NC(=O)N1CCCCC[C@@H]1C1CC[NH+](Cc2nnnn2C2CC2)CC1
",1.1655,0.800730598512,4.082728500197407
"CNC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCCC1
",1.5456,0.929494728542,2.4127903082525126
"O=C(Nc1cccc(-c2nnco2)c1)c1ccc(Br)nc1
",3.1464,0.727737903934,2.288087252210227
"Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)oc2c1/C(=N/NC(=O)COc1ccccc1)CCC2
",4.415019999999998,0.550655860748,3.0793499404224374
"C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1
",2.8096,0.440685992328,4.145832013471498
"Clc1ccnc(CSc2nnc3n2CCCCC3)c1
",3.3452,0.7993652311830001,2.459766251216825
"C[C@H](O)C[C@H]1CCCCCN1C(=O)c1ccc(O)cc1
",2.5479,0.8905761813169999,2.8048685766516304
"CN(Cc1ccco1)C(=O)C1=COCCO1
",1.1262,0.780226724748,2.650575900097495
"Cc1cccc(NC(=O)NCC(=O)N2C[C@H](C)OC[C@@H]2C)c1
",1.75232,0.9002676943529999,2.9188443378704765
"C[C@@H]1CCCN(C(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)C1
",2.2512,0.872033721538,2.4781628856835134
"C[C@H]1C[C@@H](C)CC(O)(Cc2cccc(O)c2)C1
",3.1219,0.814270125264,3.3143699413552143
"COc1ccc([C@H](NC(=O)c2ccc3cc[nH]c3c2)C2CCOCC2)cc1
",4.0742,0.690638572095,2.739401963623981
"CC[C@@H](C)n1nccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
",2.7022,0.6384579336439999,2.968924729749272
"Cc1c(CC(=O)[O-])c(=O)oc2c(C)c3occ(-c4ccc5c(c4)OCCCO5)c3cc12
",3.27674,0.4618171996,3.0372250322737258
"C[C@H](C(=O)[O-])[C@@H](C)Nc1ccccc1Oc1ccccc1
",2.6653,0.88215385042,3.0626373264455737
"COc1cc([C@@H]2[NH+]=c3ccc(C(=O)[O-])cc3=[NH+]2)ccc1C
",-3.52008,0.6219766916030001,4.591567551846964
"COc1ccc2c(c1)[C@]1(CCC2)C[C@H]1C(=O)[O-]
",1.0391,0.774243195171,3.963382736217909
"CCC[NH+]1CCC(NC(=O)/C=C/c2cnc(C(C)(C)C)s2)CC1
",2.0273,0.812294731812,4.0305467441276805
"O=C(NCc1ccc(Oc2cccnc2)c(F)c1)Nc1cccc2cnccc12
",4.8829,0.488642334802,2.2002375912044836
"O=C(C[NH+]1CCC[C@@H]1c1cccs1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
",2.0117,0.50543297835,4.633753520535863
"COC(=O)c1cc(CN(C)C(=O)N[C@@H]2C=C[C@H](CO)C2)oc1C
",1.45302,0.638587698846,3.6600219498384208
"CCOc1ccc(CC[n+]2cnc3sc4c(c3c2N)CCCCC4)cc1OCC
",4.475,0.439295594936,2.7728934929497964
"CCOc1ccc(Oc2ccccc2NC(=O)[C@@H]2CN(CC)CCO2)cc1
",3.5368,0.788885348672,2.5254834706272025
"CC(C)(C)c1n[nH]cc1CNc1ccccc1C[NH+]1CCC[C@@H](C(N)=O)C1
",1.5995,0.628242667904,4.5085470918547195
"CC(=O)Nc1ccc(-n2c(/C=C\c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
",4.4227,0.359303866982,2.2458280145852854
"Cc1cccc(C)c1NC(=S)N(Cc1cccs1)C[C@H]1CCCO1
",4.74294,0.7439151205500001,2.7766756742404795
"N=C1C2=C(c3ccco3)[C@H](c3ccco3)OC2=NC(=S)N1c1ccccc1
",4.57857,0.6485253254860001,3.688522508901489
"O=C(c1cc2ccoc2s1)N1CCOCC1
",1.9667,0.765314355227,2.7843530579997218
"CCOC[C@H]1CCCN(C(=O)Nc2ccc(CC#N)cc2)C1
",3.03308,0.898702366355,2.635054999534688
"C[C@@H](NC(=O)NCc1cc2ccccc2o1)c1nc(C2CCCCC2)no1
",4.4239,0.665216351117,2.9259061505762713
"O=C([O-])COCCNC(=O)c1cnn(-c2ccccc2)c1
",-0.6314,0.7132183478949999,2.4912759281244767
"Cc1[nH+]ccn1CCOc1c(F)cc(C[C@@H](C)[NH3+])cc1F
",1.1407200000000002,0.864807797446,4.418336346523941
"CC(=O)N[C@@H]1[C@@H](Sc2ccc([N+](=O)[O-])cc2)O[C@@H](CO)[C@@H](O)[C@@H]1O
",-0.3694,0.427548597764,3.7342808074797964
"COC(=O)c1cccc(O[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)c1
",3.7218,0.6955551552249999,2.4221904232743303
"C[C@H]1CN(C2CC[NH+](CC(=O)N[C@@H](C)C(=O)N3CCCCC3)CC2)CCO1
",-0.7284,0.688628583115,4.223723023817494
"CC[C@@H](C)C[C@@]1(CC)C[NH+]=C(N)N1C
",-0.0879,0.6832348800300001,4.987604817798782
"Cn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c2ccccc21
",3.0233,0.6782376573309999,2.25830758021964
"CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1
",4.78402,0.445271371191,2.856656867415042
"CCOC(=O)CCC(=O)Nc1cnc2ccccc2c1
",2.5166,0.847903249516,1.8253222731242291
"Cc1cc(C)cc(Nc2ncnc(NNC(=O)c3ccccc3F)c2[N+](=O)[O-])c1
",3.64124,0.418110579373,2.37313500699131
"O=C(NCCN1CCOCC1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F
",3.3979,0.635754866234,3.711298864315468
"Cc1nc2ccccn2c1C(=O)NCC1CC[NH+](Cc2ccsc2)CC1
",1.92912,0.726264100048,3.589028679747061
"CC(C)[C@H](C)N(C)c1cc([C@@H](C)N)cc[nH+]1
",2.0011,0.8508106037469999,4.595747135729403
"Cc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)C2=CCCC2)n1
",0.70702,0.874416013142,4.367289179181118
"COc1ccc(CN2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)cc1F
",3.269,0.738327995675,2.3864424933469905
"CNC(=O)c1ccc(NCCCC(C)C)c([N+](=O)[O-])c1
",2.8025,0.453517882365,2.0306978466734886
"Cc1cc(=O)c(C(=O)NC[C@@H]2CCCC[C@@H]2C)c[nH]1
",2.23942,0.879329067035,3.249532944979609
"Cc1cc(C)n(Cc2cccc(C(=O)N[C@H](c3ccccn3)C(C)C)c2)n1
",4.07034,0.692435835107,2.695044619801916
"COc1ccc(N2CCN(C(=S)NC(C)(C)C)CC2)cc1
",2.4902,0.8467231267280001,2.0445651058433096
"CCOC(=O)c1cc2cccc(Cl)c2nc1C(=O)OCC
",3.2416,0.7983291069320001,2.128501445365856
"CC[C@H](C)n1ncc(C(=O)NCc2oc3ccc(F)cc3c2C)c1C1CC1
",4.85522,0.645839848457,3.203145340449689
"CSc1ccc([C@H](C)[NH2+]Cc2cc(C#N)cs2)cc1
",3.16628,0.846804487863,3.8941879118797735
"CC(C)COc1ccccc1NC(=O)NCCc1cc(F)cc2c1OCOC2
",4.0912,0.7216352523899999,2.439965429278047
"CNS(=O)(=O)c1ccc([C@H](C)Nc2nccn(CC(C)C)c2=O)cc1
",1.9805,0.787715384861,2.805875574064327
"CCOC(=O)C1(NCC[NH+]2CCCC2)CCCC1
",0.1306,0.680570043074,4.020962171554044
"CC(C)NC(=O)[C@H]1CCCN(c2[nH+]c3ccccc3n2C)C1
",1.7334,0.945705375613,3.651819728354254
"NS(=O)(=O)c1ccc(CCNS(=O)(=O)Cc2ccccc2)cc1
",0.9961,0.7841771285920001,1.9030895325892183
"Cc1ccc(N(C)C2CCN(C(=O)c3ccncc3)CC2)n[nH+]1
",1.34012,0.867260442466,3.173195717029777
"CC(C)(O)CC[NH2+][C@H](CO)c1ccccc1
",0.4444,0.670473606026,3.8412990987152416
"Cc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1
",3.42812,0.7360981848829999,1.976032934371629
"CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
",5.3383,0.462106755304,2.752673536855461
"Cc1nc(S(=O)(=O)N2C[C@@H](C(=O)[O-])c3ccccc32)cn1C
",-0.22908,0.804399808335,3.4604518127215
"O=C1CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)CCN1
",0.6159,0.671836742255,2.1014061985088155
"CCOc1ncccc1C(=O)N(C)CC(=O)Nc1c(C)cc(C)cc1C
",3.11626,0.85294093859,2.1900104212079725
"O=C(CCN1C(=O)CCC1=O)N[C@H](c1ccccc1)C1CCCC1
",2.5732,0.8144035974770001,2.6087037678859666
"COc1ccc(NC(=O)CNc2ccc(F)c(-n3nnnc3C)c2)cc1
",2.16902,0.705281354165,2.130084167218337
"N#Cc1cc(C(F)(F)F)ccc1NC[C@@H]1CN2CCCC[C@@H]2CO1
",3.24228,0.9037524622,3.33213440554756
"NC(=O)[C@H]1CCC[C@H](NC(=O)C[C@H](O)c2cccc(F)c2)C1
",1.4095,0.7756124145300001,3.1605905330733925
"Cn1cc([N+](=O)[O-])cc1C(=O)N1CCC[C@@H](C(=O)[O-])C1
",-0.4646,0.570507758023,3.265080404772334
"Cc1cccc(N2C[C@@H](C(=O)NNc3ccccc3)CC2=O)c1C
",2.79964,0.845326654006,2.5066937934614124
"CCCC[C@@H]([NH3+])c1ccnn1CCC
",1.7663,0.745589426592,3.676230993889603
"CCc1ccc(N(C)[C@H](C[NH3+])c2cncn2C2CC2)cc1
",2.1998,0.8868527794329999,3.492250993828712
"CC[C@@H](Cc1ccccc1)NC(=O)C1(c2ccccc2)CCOCC1
",3.8723,0.84080108465,2.617879280752481
"C[C@@H](Oc1ccccc1Cl)C(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1
",4.3975800000000005,0.751023979297,3.2688014802681216
"O=c1c2ccccc2nnn1COc1ccc(Br)cc1Cl
",3.2439,0.702464624119,2.095093620432168
"CCCCc1ccc(N(C)C(=O)c2ccc[nH]2)cc1
",3.6339,0.848161469734,2.1702156101911854
"CCc1nc([C@@H]2CCCN2c2nc(C(F)(F)F)ccc2C#N)no1
",3.25898,0.841253014506,3.336611649880675
"O=C(COc1ccc(Br)cc1Br)NNC(=O)c1ccc(Cl)cc1
",3.705,0.662234519636,1.8729936191276801
"O=S(=O)(c1cccs1)N1CCC(n2cc(C3CC3)nn2)CC1
",2.2428,0.8593119943109999,2.5853299505933496
"CN(c1cccnn1)C1CC[NH+](C2CCCC2)CC1
",0.9027,0.8909068147750001,4.066812679788253
"COc1ccc(-n2nc(C(=O)NC[C@@]3(CCO)CCOC3)cc2C)cc1
",1.70822,0.792209655849,2.999660419010878
"C[C@@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1ccc2ccccc2c1
",3.2645,0.891748153595,2.5717164142038658
"CC[C@H](C)[C@@H](CBr)Cc1ccc(OC)cc1
",4.2949,0.679070585714,2.7834565762888435
"CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",3.1669,0.400105907142,3.0667457018039133
"COC(=O)c1[nH]/c(=N/C(=O)c2c(C)noc2C)sc1Cc1ccccc1
",2.7995400000000004,0.706877975096,2.962026117493165
"O=C(NC[C@H](O)c1cccc(OC(F)F)c1)Nc1nnc2ccccn12
",2.1858,0.625164601735,2.9523645770150364
"O=[N+]([O-])c1cc(Br)c(O)c(Cc2ccccc2)c1
",3.6537,0.676614498335,1.9891006567611456
"C[C@@H](NC(=O)[C@@](C)(N)C(F)(F)F)c1cccc(F)c1
",2.2826,0.83495661912,3.153576646291774
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Cl)c1)N(C[C@@H]1CCCO1)C3=O
",4.78744,0.580715619088,3.1821521501328363
"Cc1n[nH]c(-c2cccc(CNC(=O)CSc3nncn3C)c2)n1
",1.31712,0.6619700799580001,2.6148187571672756
"Cc1ccc(O[C@H](C)C(=O)NC2CCCC2)c(CC[NH3+])n1
",1.00052,0.832342055988,3.2775088817035494
"Cc1ccc(/C=C/CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",1.70162,0.926077884572,2.7919740860910167
"CC[C@@H](NC(=O)CNC(=O)NC)c1cccc([N+](=O)[O-])c1
",1.0911,0.545113116445,2.5988260435782493
"O=C(O[C@@H]1CCc2ccccc2C1)C1CCN(c2cnccn2)CC1
",2.7937,0.801319761597,2.7993424567841507
"C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N1CCC1
",3.7063,0.768891048668,2.492687712960583
"C=CCNC(=S)Nc1cc(C)nc2ccccc12
",3.01562,0.6474604144899999,2.1578851092498343
"Cc1cc(CN(C)C(=O)NCCOc2cccc(C(F)(F)F)c2)no1
",3.22222,0.7938798555050001,2.3386211358421938
"CC(=O)c1cccc(S(=O)(=O)[N-]c2cc(-c3ccccc3)on2)c1
",3.9383,0.633338704652,2.9215400438090224
"COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1
",4.6781,0.421519370727,2.7656136427467324
"Cc1c(C)c2ccc(NC(=O)c3ccccc3Br)cc2[nH]c1=O
",4.15974,0.683179317976,2.0377520325892178
"O[C@@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1ccc2ccccc2c1
",2.5615,0.762435996788,3.5733023725974142
"CC1(C)C[C@@](O)(C2(C[NH3+])CCCCCC2)C(C)(C)O1
",2.2775,0.757826222724,4.302619887747043
"COCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1
",3.02312,0.595719633043,1.8570521029155367
"COc1ccc([C@H](NC(=O)NC[C@](C)(O)c2ccc(C)o2)C(C)C)cc1
",3.50062,0.689657127024,3.266601714308438
"CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(F)cc3)N2)c1O
",5.1611,0.5558971131229999,3.266295622410436
"CNc1cc(C)ccc1C(=O)N(C)C1CCCC1
",3.05132,0.8784869519399999,2.0880286567611464
"Fc1ccc(Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
",4.4215,0.743570259613,2.007526434109833
"CCc1ccc(C(=O)[C@H](C)n2ccnc2C#N)cc1
",2.76108,0.782697494304,2.9313917822232654
"CNc1cc(C(=O)N2CCCC[C@H]2CCc2ccccc2)cc(Cl)n1
",4.4042,0.77187817157,2.662956230172924
"Cc1noc(CC[NH2+][C@@H](C)CC(=O)Nc2ccc(Br)cc2)n1
",1.66372,0.785126972668,3.5277961551532613
"COc1ccc(CN(C)Cc2nc3ccc(Cl)cc3n2CCO)cc1
",3.3226,0.690110320027,2.1303049739881263
"Cc1cc(N2CCC([NH2+]C[C@@H]3CNCCO3)CC2)nc(N)n1
",-1.11218,0.68743895088,4.0488648896445785
"CN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
",4.4047,0.4298740239280001,3.1168450327573805
"CC(=O)N(C)c1ccc(S(=O)(=O)N(C)c2cccc(C(C)C)c2)cc1
",3.6178,0.797262308555,2.19211001918468
"CC[NH+](CC(C)(C)O)CC1(C[NH3+])CCC(C)CC1
",0.1005,0.6384870218590001,4.990460804603582
"COc1ccc(C[NH+]2CCCCC[C@H]2c2c(C)n[nH]c2C)cc1C#N
",2.60702,0.8971610364399999,4.3525289864818735
"CC(C)([C@@H]([NH3+])C1CC1)[NH+]1CCCC1
",-0.5358,0.614471310558,5.6353072165325795
"CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)NC1CCCCC1
",3.571,0.7110617204090001,2.9872194918460124
"O=C(CSCC(F)(F)F)Nc1cnn(C[C@H]2CCCO2)c1
",2.2961,0.874127062674,3.0745735492394037
"CCOC(=O)CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccccc1
",-0.4457,0.689478123458,4.1097610678109335
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2cc(C)cc(C)c2)c1
",3.47254,0.77948437884,1.9342797429639733
"Cn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl
",4.9259,0.7325935372939999,3.2635381472461287
"N#CCc1ccccc1C(=O)OCC(=O)NCc1cccs1
",2.28738,0.8312060306039999,2.1461057747691754
"CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)C2
",4.4917,0.517363606075,3.0977062334336374
"COc1ccc(OC)c(CN2CCN(C(=O)NC[C@H]3CCN(c4ccccc4)C3)CC2)c1
",3.0575,0.711805746817,2.6028563765907293
"Cc1c(Br)cccc1NC(=O)NCC(C)(C)c1ccncc1
",4.25182,0.8198013996610001,2.3054166737063024
"CCCNc1ncnc(Nc2ccc(C(C)C)cc2)c1N
",3.7477,0.7314751415459999,2.102712720823304
"COC(=O)[C@H]1COCCN1C(=O)c1cccc(S(C)(=O)=O)c1
",0.1041,0.751358474225,2.6698018127215004
"CCc1ccc(-c2noc(C[NH3+])n2)cc1
",1.0409,0.823039012782,2.6035653191616976
"CC(C)(C)c1cc(Br)ccc1OCC(=O)N/N=C/c1ccco1
",3.8687,0.61343101172,2.3223965037430645
"Cc1cc(NC(=O)CN(C)S(C)(=O)=O)no1
",-0.18708,0.821806423338,2.2875506731505304
"CC(C)C(=O)c1nc2ccccc2s1
",3.135,0.695450066876,2.0872829525560435
"CC(C)CCC[C@H](C)N1CC[C@H]([NH3+])[C@H](C)[C@H]1C
",2.542,0.7862852041130001,4.498231203228891
"COc1ccc(C=C2CCC(=O)CC2)cc1
",3.2217,0.7466134719069999,2.2284909502647205
"CCNc1cc(C)[nH+]c(NCCNC(=O)Nc2ccc(C)cc2)n1
",2.17794,0.5877805806790001,3.0672504510488414
"CCCCN(CC(N)=O)C(=O)c1cccc2[nH]ccc12
",1.8955,0.847808417063,2.1911034327540744
"CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccccc21
",2.5082,0.38363766923,2.5556073609072847
"COC(=O)CNC(=O)c1csc(C#CCN)c1
",-0.0389,0.601292562388,2.7026610171924386
"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1ccc(C[NH3+])o1
",2.2121,0.889289823418,3.929845293873512
"COc1ccc(N(Cc2ccon2)S(=O)(=O)c2ccccc2)cc1
",3.0787,0.6786732443610001,2.1867578876020577
"C[NH2+][C@H]1[C@H](Oc2ccccc2C)CCCC1(C)C
",2.51432,0.872434543238,3.8458107017576
"CN(Cc1ccc(C(=O)[O-])cn1)C1CC[NH+](C)CC1
",-1.446,0.7643610256810001,4.0928753586188575
"CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1cccc(Cl)c1
",4.8645,0.658592658922,1.7262718159838748
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc(OC)c([N+](=O)[O-])c1
",1.7466,0.609094820902,4.394147597504857
"COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1
",2.8288,0.810711760831,1.8229829762058607
"CC1=Nc2ccccc2N=C2C[C@@H](c3ccccc3F)CC([O-])=C12
",4.1962,0.746314736813,3.4746703230699136
"CN(C[C@H]1CC[NH+](C)C1)C(=O)Cc1cccc(OCC#N)c1
",0.12448,0.8336175304019999,4.1029220175678285
"CC(=O)C[C@H]1CCCN1C(=O)NC(C)C
",1.5479,0.778379812588,2.725929651261735
"C[C@H]1CC[C@H]([NH+]2CCCN(C(=O)c3cccs3)CC2)C1
",1.6675,0.8885501713070001,4.529993290015301
"CCNS(=O)(=O)[C@H]1CC[NH+](CC(=O)N[C@@H](C)C(C)C)C1
",-1.2564,0.5798751898210001,4.865144578739589
"CNC(=O)CS(=O)(=O)Cc1cc(Cl)ccc1OC
",1.0094,0.890966216909,2.1951288875303767
"C[C@@H](NC(=O)c1cn(C)nc1-c1ccccc1Cl)c1cccc(C#N)c1
",4.10318,0.7285966288619999,2.6513409903092584
"[NH3+][C@H]1CCCN(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])C1
",-0.8989,0.6733866243459999,4.277312321845539
"CSc1nc(C)cc(C(=O)Nc2ccc(C(C)C)cc2)n1
",3.88262,0.665178319911,2.0588696151271306
"O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1cccc(Br)c1
",4.7291,0.5291412567989999,2.102415424494449
"CCN(C)C(=O)CNc1ccc(C(C)C)cc1
",2.7002,0.845460804194,1.921811397894068
"C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)c2c[nH]c3ccccc3c2=O)C1
",3.8905,0.737353517562,3.0285156758322573
"CC(C)(C)OC(=O)N[C@H](C[NH2+][C@H]1CCOC1)c1ccccc1
",1.6047,0.875990991283,3.818656012605048
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
",2.4769400000000004,0.577992326009,3.1326724305564313
"COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H]3CCCCCC3=O)nc2c1
",3.3560000000000003,0.400618339457,3.2490884355164003
"COc1cc(F)c(S(=O)(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)cc1OC
",0.3309,0.8132392595899999,4.428610472809217
"CNc1oc(/C=C/c2ccccc2OC)nc1C#N
",2.76698,0.903922023108,2.617351507627081
"C[C@H]1CCCC[NH+]1CCCCNC(=O)NNc1ccccc1Cl
",2.2036,0.455837084599,4.103531440347911
"COc1ccc(C)cc1NC(=O)CS(=O)(=O)c1cccs1
",2.47752,0.915693035558,2.0790491907239463
"C[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)o2)CN1c1ccccc1
",3.3302,0.928656186116,3.024871511582472
"CCCc1ccccc1-n1c(CCl)nc2cccnc21
",4.1118,0.649931779397,2.3007462993702177
"C[C@H]1CC(C(=O)OC2CCN(CC(F)(F)F)CC2)C[C@H](C)O1
",2.7599,0.7446597588799999,3.411678171413982
"Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccccc1
",3.90232,0.764036738079,1.7046625359428873
"CCCn1ncnc1[C@@H](C)NC(=O)c1cnc(CC)nc1
",1.5315,0.8790714798720001,3.0693777213384896
"CC[C@@H]1CCCCN1C(=O)CNc1ccc(F)c(C#N)c1
",2.90038,0.91924759759,2.7023912806605246
"COc1cccc(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)c1F
",-0.344,0.754598052721,3.489374762031976
"C[C@@H](C(=O)N1CCCCC1)S(=O)(=O)Cc1ccc(C(=O)N(C)C)cc1
",1.7042,0.80122998743,2.626425347819984
"Cc1ccc(N)c(C[NH2+]CC2C(C)(C)C2(C)C)c1
",2.32282,0.788976039408,3.5554193539788215
"CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1F
",3.5139,0.888729711232,1.969868767056674
"CCCOC/C([O-])=N/S(=O)(=O)c1ccc(Br)cc1
",1.3232,0.451194876394,2.829901454249372
"Cc1n[nH]c(COc2ccc(Cl)cc2)c1C(=O)NN
",1.5540200000000002,0.454123072707,2.394218754845271
"CCc1ccc([C@H](C)CC(=O)NC[C@](C)(O)c2ccsc2)cc1
",3.828,0.784780264107,3.182843241047212
"O=C1CC[C@@H]([C@@H]2CCOC3(CCOCC3)C2)C1
",2.3314,0.703938574127,4.168692928525601
"O=C([O-])[C@@H]1CCC(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1
",0.4221,0.787673663072,4.299724440959718
"CCCCCn1c([O-])c(C(=O)NCc2ccncc2)c(=O)c2ccccc21
",2.5903,0.651256541636,2.5300032845153435
"CC[C@H](Oc1ccccc1)C(=O)N[C@@H]1CCSC1=O
",1.9923,0.899977972745,3.0104911936491785
"Cc1cccc([C@H](C)S(=O)(=O)Cc2noc(Cc3ccccc3C)n2)c1
",3.95324,0.634245156766,2.9157152790342313
"N#Cc1cccc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c1
",2.21078,0.7654816293950001,3.088383403333752
"CCC[C@@H](C)NC(=O)[C@H](C)Sc1cc(C#N)ccn1
",2.73868,0.80775061609,3.1263082547931624
"Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)CC3CCCC3)CC2)s1
",3.55732,0.814628367878,2.7884304450451243
"COc1ccc(CN(C)C(=O)c2cn(C3CCCCC3)nn2)c2cccnc12
",3.6123,0.659769192616,2.481123783978901
"CC[C@@H](C)[C@@H](C(=O)NCc1ccncc1)N1Cc2ccccc2C1=O
",2.7685,0.8764879590469999,2.9819898748892406
"COc1ccc(NC(=O)C2(C#N)CCCC2)cc1S(=O)(=O)N1CCCCC1
",2.89228,0.8251116077770001,2.396279605562718
"O=C(CNc1ccccc1[NH+]1CCC(O)CC1)NCC1CCCCC1
",1.4661,0.636881287138,3.378573891603408
"C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2
",4.558,0.779447137953,3.8550524401527917
"CSc1ccc(C[NH2+]Cc2cccs2)cc1
",2.7336,0.803220245079,3.2353311267394935
"Cn1cc(C(=O)/C=C/c2ccnn2C)cn1
",1.0497,0.576653131289,2.7127330907329466
"CCCCNC(=O)C1CCN(C(=O)N[C@H]2CCC[C@H](C)C2)CC1
",2.903,0.7579220618189999,2.8039074274377462
"CC[C@@H](C[C@H](C)CC)[C@](C)(O)C(=O)[O-]
",0.9497,0.7058560061920001,4.31182255170668
"Cc1ccc(Cl)cc1NC(=O)CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21
",4.10692,0.674934818646,2.7952043269693103
"CS(=O)(=O)C1=NN2C(=N)/C(=C\c3c[nH]c4ccccc34)C(=O)N=C2S1
",1.78917,0.7440862879369999,2.9180481592535656
"O=C(CSc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1)N[C@H]1CCCc2ccccc21
",5.6327,0.29910548655200003,2.972992746881582
"CC[C@]1(C)C[C@](O)(C2(C#N)CCOCC2)CCO1
",2.01698,0.821498508459,4.3637399325268325
"CCc1nn(C)c(CC)c1CNC(=O)N[C@@H](C)CSC
",2.0956,0.8135425996269999,3.307616302208233
"Cn1c(SCCO)nnc1[C@H]1CCC[NH2+]1
",-0.7022,0.699407835007,4.439001484893223
"Fc1cncc(CCc2nc(Cc3ccccc3)no2)c1
",2.9797,0.714878041032,2.1927398983478033
"O=C(CSc1ncc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2
",5.3043,0.358352878212,2.3916843283206504
"COc1ccc(Cl)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
",4.8045,0.6548026383810001,2.1427110062011234
"Cc1cccc(N2CCN(C(=O)c3cccc(C)c3[N+](=O)[O-])CC2)c1C
",3.48246,0.611975140797,2.073256412540584
"Cc1cc(C)cc(CS(=O)(=O)Cc2nc(-c3ccccc3)oc2C)c1
",4.38186,0.652348156239,2.2747558515612583
"CSCC(=O)N1CCc2c(cccc2N2CCOC2=O)C1
",1.8909,0.860848043388,2.5660313127398613
"CC[C@@H](NC(=O)[C@@H]1CCC[C@H](C)C1)c1c(C)nn(C)c1C
",3.43054,0.904421236526,3.378527495064408
"Cc1ccc(NCc2ccc(I)o2)c(C)[nH+]1
",2.9272400000000003,0.8720001586220001,3.6752130907329463
"Cc1cc(C)c(C#N)c(OCC(=O)c2ccccc2)n1
",2.83182,0.792645718962,2.0877295316551745
"CC(C)C[NH+]1CCN([C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1
",-1.4653,0.683043305071,4.425509709875518
"COc1ccccc1[C@H](NC(=O)[C@H]1CCO[C@H]1C)c1ccccn1
",2.7208,0.913204084081,3.3672155344574985
"Cc1cc(C[NH2+][C@H]2CCCCC[C@H]2C)c2ccccc2n1
",3.57542,0.83634244082,3.7385830122129886
"CCOC(=O)N(C)c1ccc(NC(=O)N(C)[C@@H](C)c2ccco2)cc1
",4.0972,0.8520226871240001,2.805868019470584
"C[C@@H]1CC[C@H](C(N)=O)CN1S(=O)(=O)c1cc(C(N)=O)n(C)c1
",-0.6015,0.796101853689,3.2841965533768462
"COc1ccc2[nH]c3c(=O)n(/N=C/c4cccc([N+](=O)[O-])c4)cnc3c2c1
",2.6768,0.33854422486100005,2.5540056821177415
"C[C@]1(COC(=O)c2cccc(OCC(F)F)n2)CCCO1
",2.4514,0.7550867545829999,3.387222049891294
"Cc1ccn(CCC(=O)N2CCC[C@H]2c2nnc(-c3scnc3C)o2)n1
",2.76024,0.680188500758,3.3481399449984046
"C[C@@H](NC(=O)c1cccnc1SC(F)(F)F)C(=O)NC(C)(C)C
",2.7265,0.8161770365600001,2.872847459277807
"CCc1ocnc1C(=O)N1CCC[C@H](c2noc(C(C)C)n2)C1
",2.7632,0.856573986207,3.2806149148991093
"CCc1ccc(C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)cc1
",-0.2078,0.8265596983939999,4.721196029369095
"C[NH+](CCOc1ccc(Cl)cc1)C1CCC([NH3+])CC1
",0.7866,0.8381801926700001,4.427957142649004
"CSc1ccc(OC(=O)CCc2ccsc2)cc1
",4.0082,0.452795855382,2.108427556169429
"COc1ccccc1/C=C\C1=N/C(=C/C=C/c2ccccc2OC)C(=O)O1
",4.2696,0.546278418014,2.623071523968198
"CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccncc1
",1.551,0.889146821462,3.3722468862387474
"COC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)c1cc(=O)oc2cc(OC)ccc12
",4.6077,0.436518580565,2.7948813404496877
"Cc1ccc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
",4.47272,0.404257882374,2.1191124026522257
"C[C@@H](Sc1ccccn1)C(=O)NC[C@H](c1ccccc1)[NH+](C)C
",1.5642,0.764563460216,3.687679735130053
"Cc1nnc([C@H](C)N(C)OCc2ccccc2)o1
",2.5026200000000003,0.7588093503319999,3.0530804878614983
"C[C@H]([NH2+][C@H]1CCCCC[C@@H]1CO)c1cccc(OCC(=O)N(C)C)c1
",1.7192,0.7425309901199999,3.974974520872503
"COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1
",3.7085,0.606875906123,2.053138844973017
"Cn1cc(NC(=O)C(=O)N2CCc3ccc(Cl)cc3C2)cn1
",1.5969,0.8192674959649999,2.363337749246309
"Fc1cc(F)c(N[C@H]2CC[NH2+]C2)c(Br)c1
",1.4749,0.850765815928,4.235538387525471
"CCOc1cc(C=O)cc(Br)c1OC(=O)c1ccccc1Cl
",4.5329,0.4132656099580001,2.1090850217516994
"COC[C@@H]1CN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CCO1
",-0.16899999999999998,0.769725158572,4.123931124798847
"CC1=C([C@H](NC(=O)c2cccc3ccccc23)C(=O)[O-])[C@H](C)N=N1
",1.8164,0.936331167086,3.675315735324018
"O=C(c1cc(-c2ccccc2)on1)N1CCOc2ccc(CN3CCN(c4cccc[nH+]4)CC3)cc2C1
",3.5127,0.41137786395,3.1237593222420745
"C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1
",-0.5371,0.651895311231,4.209389266646353
"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
",2.6144,0.7714127208789999,2.6101633328361733
"CCCOC[C@@H]([NH3+])c1ccc(OC)cc1
",1.4048,0.7289820674590001,3.112002123789209
"O=C1CCCN1c1ccc(C/C([O-])=N/S(=O)(=O)CCCF)cc1
",0.8041,0.550709382767,3.080996984512294
"C[C@H](Oc1ccccc1C#N)C(=O)NC[C@@H](C)Oc1ccccc1
",2.90928,0.8426733598489999,2.7412986589412256
"O=Cc1c(I)cc(I)c(O)c1I
",3.0185,0.471350155996,3.4169152586783085
"CC(C)[NH+]1CCC(C(=O)Nc2cccc(-c3ncon3)c2)CC1
",1.3784,0.903444475066,3.5073558568899172
"O=[N+]([O-])c1c(Nc2ccccc2F)ncnc1N1CCCCC1
",3.2578,0.676811753575,2.1767572554913173
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)NCCC2=CCCCC2)c1
",3.672,0.641895263747,2.6759922269226544
"O=C([O-])CCCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
",0.0177,0.819263554423,2.256149713802236
"CC[NH+]1CCN(C(=O)c2c(F)ccc(N)c2F)CC1
",-0.0924,0.7604783625370001,3.76591787843576
"O=C(Cc1ccc(Cl)cc1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
",2.6914,0.810904005823,2.706198544592634
"CNC(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C
",3.56176,0.669318278103,2.4981228080829965
"CN(C)c1cc(CNC(=O)CCc2ccccn2)c2ccccc2[nH+]1
",2.3639,0.7528227854709999,3.092587774638181
"COCCn1cc(NC(=O)NCc2cc3cc(F)ccc3s2)cn1
",3.205,0.7078940962549999,2.446712402652224
"Cc1nc(C[C@H]([NH3+])Cc2cccc(F)c2)sc1C
",2.29474,0.9066280774299998,3.3730541892189656
"Cc1nn2cc(Cn3c[nH+]c(-c4ccccc4)c3[C@H]3CCOC3)nc2s1
",2.9340200000000003,0.552926009593,4.049988704239163
"COc1ccc(C(=O)NC(/C(C(C)=O)=C(/C)[O-])(C(F)(F)F)C(F)(F)F)cc1
",2.5117,0.46917953695,3.0271313130085904
"CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)Nc2ccc3c(c2)COC3)c1
",4.0231,0.695445688322,2.6471850767134235
"O=C(NCCCn1c(C(F)(F)F)nc2cccnc21)Nc1ccccc1F
",3.801,0.505805656382,2.3042008606234443
"NC(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
",2.7294,0.917810388926,1.8132604460507549
"Cc1cccn2cc(CC(=O)NCc3cc[nH+]c(N(C)C)c3)nc12
",1.38172,0.7793156623880001,3.3552932112298377
"Cc1ccc(Nc2nc(N)c(C(=O)c3ccccc3)s2)cc1
",4.0083199999999986,0.689205259682,1.9600508297142267
"CC(C)C[NH+]1CCN(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CC1
",0.3404,0.629870250748,3.4850995878249935
"Cn1cc([C@](C)(O)CNc2ccc([N+](=O)[O-])cc2C#N)cn1
",1.51958,0.6444445386500001,3.2421833511830385
"CC[NH2+][C@H](CSC(C)(C)C)[C@H](C)CC
",2.5161,0.723577522041,4.6805177076116715
"COc1ccsc1CNc1ccc2[nH]nc(C(N)=O)c2c1
",2.344,0.674873187699,2.626788235816784
"COC[C@@H](C)Nc1ccc(S(C)(=O)=O)cc1N
",1.1191,0.783456338468,2.6285604219906844
"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@H]1CC(=O)N(Cc3ccccc3)C1)CC2
",4.2881,0.510846358617,3.1182412912656265
"C[NH+]1CCC(NC(=O)Cc2ccc(F)cc2F)CC1
",0.3006,0.831823146613,3.3413191902589148
"Cc1nc2sc3c(c2c2nc(C(=O)NCCN4CCOCC4)nn12)[C@H](C)CCC3
",2.14922,0.706688685359,3.3106339265065183
"CCCCn1c([S@](=O)Cc2ccc(OC)cc2Cl)n[nH]c1=O
",2.3413,0.837626682607,3.168804486113681
"C#CCNC(=O)N1CCN(CC(=O)N(C)C2CCCCC2)CC1
",0.7379,0.79066174318,2.4330971694235366
"CN1CCN(c2nc3ccccn3c2[N+](=O)[O-])Cc2ccccc21
",2.6989,0.533312640925,2.5499906635217897
"COc1ccc(/C=C/C(=O)n2cc(C)nc2C)cc1
",2.86214,0.787121489635,2.355700322334385
"C[C@@H](Cn1ncc2ccccc2c1=O)[NH2+][C@H](C)c1c(F)cccc1F
",2.3878,0.772999384261,3.735327039414857
"COc1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1
",4.2038,0.503941352312,2.069881459793894
"CCSc1cncc(NCCC2CC[NH+](CC)CC2)n1
",1.7054,0.757527097694,3.99185346117393
"CC[C@@H](C)NC(=O)c1cccn(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1=O
",3.92652,0.632536832895,2.4491441366245823
"C[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCC(NC(N)=O)CC1
",-0.1118,0.7225085143500001,3.892345665119168
"N#CCN(CN1CCCCC1=O)C1CCCC1
",1.72458,0.702474454186,2.6720756870210898
"CC[C@@H](CO)[NH+]1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2C)CC1
",-0.18688,0.482355487921,3.8668125010759336
"CC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2[C@@H]2CCC[NH+]2C)C1
",-0.087,0.7986932070909999,4.4688986981780685
"CC[NH+](CCO)Cc1cc(=O)n2cc(C)ccc2n1
",-0.5999800000000001,0.787910514993,4.0808759621942405
"Cc1c(C(=O)Nc2nncs2)cnn1-c1ccc(F)cc1
",2.42362,0.8062247997490001,2.233271312739861
"CCCS(=O)(=O)[N-]c1cc(C[NH+](C)C)n[nH]1
",-0.2008,0.7530080735250001,5.096296954775882
"Cc1cc(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)c(C)n1C(C)C
",2.84784,0.923398727151,3.88719188235473
"Cc1cccc(-n2nnnc2SCc2ncn(-c3ccccc3)n2)c1
",2.84372,0.512201444338,2.407522130147536
"C[C@@H]([NH2+][C@@H]1CSCC(C)(C)C1)c1ccccn1
",2.2377,0.894740270151,4.6222767806831655
"O=C(Nc1ccc(F)c(F)c1F)c1ccc([N+](=O)[O-])o1
",2.8574,0.529800772476,2.2469209235965675
"CCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
",4.39084,0.5449755505780001,2.964004673455156
"NC(=O)C[NH2+][C@@H]1CCOC2(CCOCC2)C1
",-1.2367,0.670401538208,4.94158036969541
"CC[NH2+][C@@H](Cc1ccc(O)cc1)c1ccc(C(C)C)cc1
",3.3827,0.8217255814390001,3.2601589468925964
"CC1(C)CCC[C@H]1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl
",2.6315,0.891857981578,3.3433318127215
"CCOC(=O)c1ccc(NC(=O)c2ccccc2I)c(C)c1
",4.02862,0.591087430847,1.7704035589522054
"C=CCNC(=O)c1nc(C(=O)N(C)Cc2ccc(C)o2)cs1
",2.23252,0.830628377223,2.6484403811464023
"C[C@H]1CCC[C@H]([NH2+]Cc2nnc(-c3ccccc3Br)o2)C1
",3.1412,0.908329972428,4.009279859627869
"COC(=O)N[C@H](C(=O)NCC1CCC(C)(C)CC1)C(C)C
",2.6996,0.816128087833,2.757231856186692
"O=C(c1cn(Cc2ccccc2)nn1)N1CCC[C@H](C(=O)N2CCOCC2)C1
",1.0374,0.79888669062,2.682311741285588
"Cc1ccc([C@@H](C)NC(=O)N2CCN(C[C@@H]3CCCC[NH+]3C)CC2)cc1F
",1.58952,0.8440774192180001,4.073698500437872
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1C[C@H]2CCCC[C@H]2C1
",0.7355,0.8907936176860001,3.4279651455817817
"C[C@H](OC(=O)CN(C)C(=O)c1ccccc1)c1ccc(Cl)s1
",3.7779,0.7567423996439999,2.6936862011199887
"COc1ccc(OCCCC(=O)N[C@H]2CC[C@@H]3CCC[C@@H]3C2)cc1
",3.9392,0.743886689053,2.9075160886858797
"CCC[NH2+][C@H]1CCC[C@H]1CCN1CCO[C@H]2CCC[C@@H]21
",1.7719,0.809703734039,4.736246101264777
"CC(C)C[C@H](NC(=O)N1CCC(n2cncn2)CC1)c1ccc(Cl)cc1
",4.0654,0.8249083271909999,2.8754622901127487
"COc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)c(OC)c1
",1.8116,0.655961869061,3.5130549345949547
"Cc1nc(NC2CCCC2)cc(CC2CCN(C(=O)Cc3ccccc3)CC2)[nH+]1
",3.5824199999999995,0.795857903465,3.0097684509329907
"O=C(Nc1ccccc1C(F)(F)F)N1CCC(N2CCN(Cc3ccccc3)C(=O)C2=O)CC1
",3.5727,0.6722314074690001,2.394223880884553
"COc1ccc([C@H](O)C2(C[NH3+])CCC(C)(C)CC2)cc1F
",2.6962,0.893336147412,3.6128843431733895
"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
",3.3517,0.808494138832,2.3870183675336167
"COC[C@H]1CCCN(C(=O)NCCc2cc(C)cc(C)c2)C1
",2.91394,0.900774637781,2.579144790388993
"Fc1cc(CNc2ncnc3[nH]cnc23)ccc1Oc1cccnc1
",3.2914,0.571281649311,2.522024209149615
"Cc1cc(C)c(C(=O)N(C)CC(C)(C)C)c(C)c1
",3.72996,0.7572441743070001,2.2089120815103094
"C#CCNS(=O)(=O)c1cccc(C(=O)NCC(C)(C)[NH+]2C[C@@H](C)C[C@H](C)C2)c1
",0.6673,0.592891071846,4.218732723262357
"O=C(Nc1cccc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1
",5.3532,0.337366560692,2.066399435242662
"O=C(Nc1ccc(Cl)cc1)Oc1ccccc1
",3.9509,0.8428384406910001,1.4409011187322367
"C/C=C/C(=O)NCCc1ccncc1
",1.3164,0.735526671391,2.117399047230601
"CC[C@@H]1CCCN1C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",0.4411,0.7321849355660001,4.021166308803944
"CCOc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1
",4.6858,0.4689051382399999,2.4581723291217394
"CC(C)c1cc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)no1
",3.1442,0.555028612693,2.5203431043085107
"Cc1cccc(C(=O)NNC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)c1
",3.48172,0.664000302136,1.9021660279251995
"C[C@]12CC[C@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O
",4.3941,0.6227197192530001,4.19093468784701
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",2.2475,0.7932826538619999,2.3803993342778083
"CC(=O)OC[C@H]1CCCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1
",-0.2602,0.8019872819439999,3.1021645462380487
"CCNC(=O)C1CC[NH+](CC(=O)N[C@H](c2ccccc2)C2CC2)CC1
",0.6849,0.693356263491,3.7481837762184274
"Cc1cc(C(=O)N(C)Cc2nccs2)sc1-c1cccc(Cl)c1
",5.10562,0.620348131832,2.4859298321454304
"CCCCN1C[C@@]2(CCC[NH+](Cc3nc4ccccc4nc3C)C2)CCC1=O
",2.52582,0.86454115787,4.615013549467366
"C[C@@H](NC(=O)Cc1cccc(F)c1)c1ccc(-n2cncn2)cc1
",2.8263,0.7795905937530001,2.4664897210632244
"Cn1nccc1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1
",2.6226,0.757640855211,2.954353230978503
"C[C@@H]1SCC[NH+](CC2(CO)COC2)[C@H]1C
",-0.596,0.7104408509360001,5.566000799104172
"CCCCN(CC(F)(F)F)C(=O)[C@H]1CC[C@@H](C[NH3+])O1
",0.9669,0.800756112848,4.066006879923688
"Cc1ccc(C[NH2+]Cc2ccc(F)cc2C)c(OC[C@H]2CCOC2)c1
",3.12144,0.826553692596,3.5281754609421547
"COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1
",3.55682,0.592541459643,2.5903331930045983
"CC[C@H](C)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21
",5.21974,0.59036284904,3.058434832112868
"CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3c(F)cccc3Cl)[C@@H]2C1
",3.61284,0.8027228458679999,3.9193643022097264
"C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
",3.2934,0.66545848348,2.3421422179591485
"CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",-1.4448,0.418326606161,4.110477504206186
"CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)N(C)C)CC1
",-2.092,0.627289095612,4.258644120302089
"O=C(COc1ccc(Br)cc1F)N1CCc2ccccc2C1
",3.5519,0.813936545202,1.956279401142801
"Cc1nc(CN(CCc2ccccc2)c2ccc(O)cc2)oc1C
",4.24634,0.7072739980859999,2.265765245461589
"Cc1ccccc1C(=O)NCCC(=O)N[C@@H](c1ccccn1)C(C)C
",3.02342,0.8055452676189999,2.502491449953144
"CC(C)C(=O)NC[C@H]1CCCN(C(=O)c2occc2Br)C1
",2.6665,0.8978202874410001,2.926296293473545
"CC(C)CC(=O)Nc1ccc(OCc2ccccc2)cc1
",4.2502,0.8255371826729999,1.5132713127398618
"Cc1nnc2n1CCN(c1ncnc3ccsc13)C2
",1.61142,0.6791816947229999,2.7685058116563845
"CN1C[C@@]2(CCC[NH+](Cc3ccc(-c4cc[nH]n4)s3)CC2)OC1=O
",1.5278,0.893401745442,5.448302886938799
"Cc1nc(C2([NH2+]CC(=O)Nc3c(Cl)cccc3Cl)CCCCCC2)no1
",3.43642,0.7403852273549999,3.374965664099835
"Cc1ccc(C)c(OCC(=O)Nc2nc3c(s2)COCC3)c1
",2.85014,0.934647210417,2.3957123681757686
"Cc1cc(=O)oc2c(C[NH2+]CCO)c(O)ccc12
",-0.13728,0.5369537970380001,3.514653272145761
"Cc1cc(C)n(-c2ccccc2NCc2cnc3ccc(C#N)cn23)n1
",3.62062,0.598982998528,2.648361797155969
"COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)no2)cc1
",3.4657,0.5720299953010001,2.074964921521225
"COc1cc([C@@H]2Nc3c(C(=O)N4CCOCC4)cccc3[C@H]3C=CC[C@H]32)ccc1OC(C)=O
",3.9194,0.419608468817,3.5204410333906835
"C/C=C/C[NH+](CCC)CC1CC[NH2+]CC1
",-0.1692,0.589054940686,6.0642952237125405
"C[C@@H](NC(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1)c1ccccc1
",5.1967,0.593437991975,2.344876370035486
"Cc1c(C(=O)N2CCC[C@@H](CO)C2)cnn1C(C)C
",1.61692,0.910946820789,2.830936629828493
"CC[C@H](NC(=O)C(=O)Nc1ccccc1Cl)c1ncc(C)s1
",3.31092,0.825862454778,2.816699063667276
"C1C[NH2+]C/C(=C2\CCOC3(CCC3)C2)C1
",1.3733,0.604267878912,4.926458916996003
"O=C(N[C@@H]1CC(=O)N(C2CC2)C1)c1cnc([C@H]2CCCO2)s1
",1.4877,0.920723584174,3.4891374021832124
"O=C(CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)c1ccc(Cl)cc1
",3.6857,0.501813776809,2.7396596072461814
"C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cn(C)nc1-c1ccccc1
",3.36478,0.75342596632,2.6225379657884247
"C=CCn1c(COc2ccccc2)nnc1SC1CCCCC1
",4.4679,0.6723542792180001,2.3213157910733813
"Cn1cc(CCCNc2cc(-n3cccn3)nc(N)n2)cn1
",1.0227,0.668337365065,2.66023153026368
"Cc1cscc1C[NH2+]C1CCSCC1
",2.01552,0.841291321827,4.3209492536095855
"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+][C@@H]1CCC[C@H](O)C1
",-0.2522,0.646682129722,5.867545614531872
"Cc1ccc(S(=O)(=O)[C@@H]2CC2(Cl)Cl)cc1
",2.71492,0.7666984530709999,2.8657959530368853
"Cc1cccc(CNc2cnn(C(C)(C)C)c2)c1C
",3.86704,0.875325320216,2.39360160624641
"[NH3+]CCCC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
",-1.0121,0.681683835401,3.850825367810324
"COc1cccc([C@H](CNC(=O)c2cccn(C)c2=O)N2CCOCC2)c1
",1.1972,0.836181418692,2.6755121496404968
"FC(F)(F)c1ccc(NN2CCCCC2)cn1
",2.9132,0.860501698818,2.4563858126097884
"COc1cc(CN2[C@@H](C)COC[C@@H]2C)cc(OC)c1
",2.313,0.8369353249250001,3.0423605211769966
"COc1ccc(Cl)cc1CS(=O)(=O)CC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
",3.2043,0.800770049763,3.25293407484794
"CCOC(=O)C[C@@H]1C(=O)[NH+]=c2ccc(Br)cc2=C1c1ccccc1
",0.4579,0.792223223998,3.644287684864128
"CC[C@@](C)([C@@H](O)c1cccc(OC)c1)[NH+]1CCCCC1
",1.9661,0.8679547459870001,4.27285758764064
"COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OC(=O)c1cccs1
",5.6901199999999985,0.203523942037,2.3859507315744253
"O=C(c1ccc([O-])nn1)N1CCN(Cc2ccccc2)CC1
",0.5082,0.8416331338680001,2.3864022033406034
"COc1ccccc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
",4.1224,0.657687025934,1.9821926085363688
"Cc1c(Sc2ncn(-c3ccccc3)n2)cc(C#N)cc1[N+](=O)[O-]
",3.5068,0.52147982634,2.6981791840805163
"COc1cc(/C=C/C(=O)Nc2ccc(-c3c[nH+]c4n3CCC4)cc2)cc(OC)c1OC
",3.5931,0.578115843867,3.0439965298772473
"[O-]c1cc(-c2ccc(Br)cc2)no1
",2.1777,0.7680959621529999,2.7141145940836697
"C[C@H]1CN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)C[C@H](C)O1
",-0.1288,0.814626270565,3.2146439278604
"CC(C)NC(=O)COC(=O)[C@H](C)NC(=O)c1cccc(Cl)c1Cl
",2.1795,0.763421042454,2.499456715267719
"Cc1ncc(C[NH2+]C[C@H]2CCC[C@@H]2O)n1-c1ccccc1
",1.40512,0.881997160237,3.9738859125912978
"CC(C)c1noc(NC[C@H](C)Cn2cccn2)n1
",2.1377,0.852095143406,3.2887963249655723
"CN(C)C(=O)[C@H](N[C@H]1CCCN(Cc2ccccc2)C1=O)c1ccccc1
",2.5967,0.853810045898,2.876477868972339
"COCC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1
",1.2792,0.8646794363529999,2.9214347869626014
"COc1ccc(NC(=O)NCc2c(C)cc(C)cc2C)c(OC)c1OC
",3.95936,0.791904187302,2.1681490994311585
"CC(C)N1CC[C@@H](N[C@@H](C)c2cccc(OCC(=O)N(C)C)c2)C1=O
",1.8135,0.822826298926,3.1432209372816957
"Cc1c(NC(=O)NCc2ccc(Cl)cc2)cccc1C(=O)N1CCOCC1
",3.44252,0.826005138198,1.9181021856142453
"COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1O
",0.5275,0.8060262422319999,4.4413667398388865
"CCC(C)(C)[C@@H]1CCC[NH+]1CCC(=O)N(C)CCC#N
",1.2320799999999998,0.77150122744,4.7318093275673805
"O=C(Cc1cccc(Br)c1)c1c[nH]c2cccc(Cl)c12
",5.0092,0.6355657934000001,2.1710510180635034
"O=C(Nc1cccc(Br)c1)c1ccc(Br)nc1
",3.8589,0.8044232493279999,1.878885812609788
"CC(C)C[C@H]1COCCN1C(=O)c1cccc(C[NH+]2CCCC2)c1
",1.7524,0.8985758276160001,3.965394068889309
"O=C1NC(=O)c2ccccc2/C1=C\N[C@@H]1CCSc2c(F)cccc21
",3.2633,0.6314221366939999,3.1621293070960004
"C[C@H]([NH2+][C@H](C)CCc1ccc(F)c(F)c1)c1ccc(S(N)(=O)=O)cc1
",2.2579,0.787081417174,3.603322520992103
"C#CC[C@H](C)OC(=O)Cc1cccc(OC(C)C)c1
",2.9713,0.576768219336,2.8246472807160665
"Cc1ccc(SCC(=O)N2CC[S@](=O)C(C)(C)C2)cc1
",2.45662,0.8044103981440001,3.280628097080028
"Cc1nc(C)c(CC(=O)OCCc2ccc(Br)cc2)c(=O)[nH]1
",2.47764,0.826085708812,2.3854270141854954
"Cc1nn(C)c([O-])c1C(=O)Nc1ccccc1N1CCCCC1
",2.04472,0.945312392415,2.47796509841762
"O=C(NC[C@](O)(c1cccs1)C1CC1)C(=O)NC1CCCCC1
",1.9108,0.723181678329,3.1770286427097614
"O=C(c1ccc2nsnc2c1)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1
",2.8409,0.67565251389,3.2283781762599886
"COc1cccc(OCCNc2cc(-n3ccnc3)ncn2)c1
",2.1618,0.676328027524,2.3147673747837896
"Nc1ccc2c(c1)CN(C(=O)C[C@@H]1C[C@H]3CC[C@@H]1C3)CC2
",2.9798,0.840248630581,3.978980831226989
"O=C([O-])Cc1csc(NC(=O)Cc2cc[nH]n2)n1
",-0.6602,0.777297493354,3.3386009463539064
"Cc1ccc([C@H]2CN(C(=O)c3cccs3)C[C@@H]2C(=O)N2CCc3ccccc3C2)cc1
",4.49722,0.587238556903,3.0397131332142378
"CNS(=O)(=O)c1ccc(N(C)Cc2cnccn2)nc1
",0.4161,0.8774952067919999,2.517457278907921
"Cc1cc(NCc2ccc(C(=O)[O-])o2)ccc1F
",1.70272,0.901038889705,2.5498505029149925
"Cc1c(N)cccc1S(=O)(=O)N[C@H]1CCCC1(C)C
",2.4342200000000003,0.83619468118,2.9980515619551884
"O=C(CCN1CCCC1=O)Nc1cccc(C(F)(F)F)n1
",2.0514,0.929798678374,2.2972598008035234
"CC[C@@](C)([C@@H](CC1CCOCC1)[NH2+]C)N1CCOCC1
",0.8658,0.798949812484,4.2697298403878925
"CN(C)c1ccc(CNC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
",3.4989,0.8548621796889999,2.1081238255590904
"C=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(C)c1
",4.94062,0.499057988928,2.5434911456482965
"O=C(CN1CCOCC1)N1CCC[C@H](c2nnc(-c3nccc4ccccc34)o2)C1
",2.323,0.657029076499,2.9647990569851204
"COc1ccc2c(c1)Nc1ccccc1C=C2
",3.9226,0.652116784903,2.277004735686712
"COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)nc([O-])c32)cc1O
",3.1699,0.469810911796,3.3529964701733856
"O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1
",-2.6667,0.5944347159560001,5.201593614428452
"CC[C@H](C)[C@H](C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12)N1C(=O)c2ccccc2C1=O
",2.3353,0.312088164473,3.375842707471812
"CC(C)CCNC(=O)N[C@H](C)c1noc(Cc2ccccc2)n1
",3.0667,0.812702654116,2.710766867561833
"C#CCN1CCN(C(=O)NCCCNC(=O)c2ccc(F)cc2)CC1
",0.906,0.6033279122590001,2.156179730217813
"COc1cccc(S[C@@H]2CCC(C)(C)[C@@H]2[NH3+])c1
",2.5864,0.895200000031,3.8906492029417583
"O=C1C[C@H](c2nc(-c3ccc(N4CCOCC4)cc3)no2)CN1C1CCCC1
",2.8317,0.804162327477,2.8550044061288236
"Cc1ccc(-c2n[nH]c(=O)n2/N=C/c2ccccc2)cc1
",2.42902,0.7477287034160001,2.136181325350204
"Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1C
",1.99494,0.782856162254,2.161550487384659
"COc1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)c(Cl)c1
",4.8992,0.807012462737,1.931649719383575
"N#CCCSc1nnc(-c2cccs2)n1CCC(N)=O
",1.88778,0.625818773854,2.5526024350675502
"C[C@H](NC(=O)C(=O)Nc1cc(F)ccc1Cl)c1cnn(C)c1
",2.0285,0.852266783362,2.655531043490729
"O=C(Cc1noc(C(=O)NCc2cccc(Cl)c2)n1)NCc1ccccc1
",2.5119,0.651090911002,2.11358099142382
"C[NH2+][C@H](COC(C)C)[C@H]1C[NH+](C)CCN1C
",-2.1981,0.5975263194100001,5.988587533108338
"O=C(NC/C([O-])=N/c1nc(-c2ccco2)n[nH]1)c1cccc(Cl)c1
",1.5384,0.542106413116,3.0484241083378465
"CC1CC[NH+](c2ccc(NC(=O)Nc3ccncc3)cc2)CC1
",2.6719,0.812805108469,3.331707626016314
"COc1cc(C)c(/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1OC
",3.86632,0.643211593509,2.119863945206744
"CC(C)[C@H]([NH2+]Cc1cccc(CO)c1)c1ccccc1
",2.6396,0.828799351571,3.334045586958569
"O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)NC[C@@H]1CCCO1
",4.075,0.51619383871,2.6899076076363304
"C[C@H]([NH2+]CC1(O)CCCC1)[C@H](C)C(=O)[O-]
",-1.3706,0.6277952783699999,4.943396394569602
"CON(C)C(=O)C[NH2+]C1(CCO)CCOCC1
",-1.4988,0.5933492199939999,4.065935648943666
"O=C(c1cnsn1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",2.6767,0.842957776031,3.0494043823547297
"CS[C@H]1CCC[C@@H]1[NH+](C)CCn1nc2ccccn2c1=O
",0.2948,0.883881669954,4.6750520699631934
"CCCCNC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)N2CCN(CC)CC2)C1
",-0.2498,0.641901304171,4.1313430923010745
"CCCCc1nnc(NC(=O)C(=O)NCc2cn3ccsc3n2)s1
",1.8448,0.654407362715,2.6821632387726275
"O=C(C[NH+]1CCC[C@H](Cn2cncn2)C1)Nc1nccs1
",-0.3318,0.821088787092,4.504581238629617
"Cc1ccccc1-n1c(C)cc(/C=N\NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)c1C
",4.47206,0.294352122926,2.487219400308952
"CC[C@H]1[C@H]2C[NH2+]C[C@@H]2CN1Cc1cnn(C)c1C
",0.13212000000000002,0.848536348435,4.776349169640587
"Cc1ccc2c(c1)N(Cc1ccccc1F)C=NS2(=O)=O
",2.87132,0.850370843972,2.7182634379028343
"COC(=O)/C=C/c1ccc(S(=O)(=O)N[C@@H](C)c2nc(C)cs2)cc1
",2.67722,0.6249129155659999,2.7811561546296577
"C[C@H]([NH2+][C@@H]1CCC[C@H]([NH3+])C1)c1ccsc1
",0.9256,0.78142243716,5.425404376921702
"O=C(CCn1cc(Br)cn1)Nc1cc(-c2ccccc2)n[nH]1
",3.0645,0.7257196121580001,2.4732954725713725
"Cc1c(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c([O-])n(C)c(=O)c1C#N
",2.4129,0.780474401395,4.325227351216704
"CCOCCN(C)C(=O)[C@@]12CCC(=O)N1c1cc(Cl)ccc1S2
",2.7637,0.7585617076800001,3.3430488535085767
"COc1cc(N(C)CC2CC[NH2+]CC2)nc(C)n1
",0.20322,0.851302573424,3.784390086625399
"O=C(Cn1c([S-])nc2ncccc2c1=O)NCCc1ccccc1
",1.0562,0.563001956227,2.5733946768997167
"COc1cc2c(cc1OC)[C@H](C(=O)Nc1cccc(C)n1)[C@@H](c1cccnc1)N(C)C2=O
",3.35142,0.6522130001550001,3.2542865566231622
"CCn1ccc(C(=O)N2CCO[C@H](c3c(C(=O)NCCOC)sc4ccccc34)C2)n1
",2.7076,0.5662884634149999,3.1939078981172617
"N#CCSc1cccc(C(=O)NNc2ccc(-c3ccccc3)nn2)c1
",3.5161800000000003,0.503803351645,2.388352161528438
"CC[C@H](Cc1ccccc1)N(C)C(=O)c1cccc(C[NH+](C)C)c1
",2.4244,0.8307203382709999,3.319721408778493
"CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@H]1c1ccc(C)o1
",1.87724,0.8443466104530001,3.5434632503003147
"C/[NH+]=C(\NCc1cccc(OC)c1)N[C@H]1CC[C@H](SC)C1
",0.7249,0.563731167028,3.8961292038901623
"CCCNC(=O)c1ccc(NC(=O)NCc2nncn2CC)cc1
",1.7595,0.725137792358,2.1346590483339103
"CC(C)CCC[C@H](C)NC(=O)N(C)Cc1cccs1
",4.1043,0.7717181626090001,2.672126570656893
"c1csc(CCn2cnnc2SCc2nnc(-c3cccs3)o2)c1
",3.9861,0.439131371485,2.6682116501438653
"COc1cc(Cl)c(C)cc1NC(=O)C[NH2+]C(C)(C)C
",1.95742,0.893384650383,2.9906104819860566
"CC(C)(C)NC(=O)NCCCn1ccc2ccccc21
",3.1291,0.8150540968500001,2.0879990371496793
"COC(=O)c1cccc(CC(=O)Nc2cc(C(C)C)n[nH]2)c1
",2.5009,0.830069297487,2.403483760717652
"C[C@H]1CCCC[NH+]1C1CN(C(=O)CN(C)c2ccccc2)C1
",0.7909,0.905170499255,4.1008785932502105
"Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cn2cccc(C)c2[nH+]1
",2.5080400000000003,0.770702684161,3.3170006871127464
"C=CCNC(=O)CCc1c(-c2ccc(Br)cc2)nc2ccccn12
",3.9986,0.630393412862,2.3643358140234643
"[NH3+][C@H](CCC[C@@H]1CCCO1)[C@@H]1CSCCO1
",1.0782,0.799891301131,4.548668856139586
"CCn1cc(CN2CCN(CC[NH+]3[C@H](C)CC[C@H]3C)CC2)cn1
",0.4763,0.8433049663609999,4.165929342445814
"CCc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1
",4.3466,0.698071829395,1.7289743130997195
"CCC(C)(C)C1CCC(NC(=O)c2c(C)noc2C)CC1
",4.01624,0.879142630721,2.4217237823754894
"Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1
",2.26282,0.870611838074,1.6919425941998067
"C[C@@H](NC(=O)c1cc2cc(Br)ccc2o1)C(=O)N1CCCCC1
",3.3261,0.874063352072,2.6039533764375715
"Cc1c(N)cccc1C(=O)NCC1(CC(C)C)CCCC1
",3.91352,0.780172544013,2.4278791641987483
"COc1cc(NC(=O)COc2ccccc2)ccc1NC(=O)c1cccs1
",4.0265,0.623668423323,1.8325218198261872
"FC(F)c1cc(C(F)F)n2nccc2n1
",2.6045,0.724411439773,2.9678051638320597
"CC(C)Oc1ccc(NC(=O)C(=O)N[C@@H]2CCCC2(C)C)c(F)c1
",3.2463,0.816253797914,2.934474099761447
"COc1ccccc1[C@H](C)N(C)C(=O)N[C@@H]1CCc2c(O)cccc21
",3.7907,0.86318819491,3.054001325129142
"C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1C(=O)NC(C)(C)C
",3.9151,0.7594198744159999,2.73574125458088
"O=C(N[C@H](c1ccncc1)c1ccc(Cl)cc1)C1Oc2ccccc2O1
",3.7381,0.741808248273,2.812011305322292
"CC1=N[C@@]2(O)c3ccccc3C(=O)[C@]2(O)C1C(=O)OCCOc1ccccc1
",1.472,0.6062096278620001,3.608582138302744
"CCOC(=O)N[C@@H]1CCC[NH+](CC(=O)Nc2c(C)cccc2C)C1
",1.03534,0.7636067718999999,3.9798009247614448
"COc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)cc1
",0.4127,0.534768493231,3.965830899093808
"CCOC(=O)N1CCC[C@@H](C(=O)Nc2nc3ccccc3s2)C1
",3.1033,0.924826651845,2.44705473200508
"C[NH+](C)C1([C@@H]([NH3+])C2CCCCC2)CCCCC1
",1.0246,0.7486261160340001,4.494390806606068
"COCc1cccc(C(=O)N[C@H](C)c2cccc(Cl)c2)c1
",3.9774,0.8756034155879999,2.1669534710125458
"CC(C)[C@@H](Cc1ccccc1Br)NCc1nncn1C(C)C
",3.9784,0.7791368450830001,3.0560264281061156
"O=C(NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1)c1cccnc1[S-]
",1.7906,0.80381109913,4.351236209357537
"Cn1cc(-c2cc(C(=O)Nc3ccc4c(c3)ncn4C3CCCCC3)on2)cn1
",4.1823,0.542231259543,2.5989221160913605
"Cc1ccc(OCC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1C
",4.38056,0.5828420546149999,2.1981350069913117
"COc1cc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc(Br)c1O
",5.49008,0.53921248202,2.4584073609072856
"COc1ccccc1NC(=O)CCN1CCN(C(=O)CC(F)(F)F)CC1
",2.1204,0.8330629877169999,2.0614064125405847
"COC[C@@H]1CCCN(C(=O)C(=O)Nc2cc(F)ccc2C)C1
",1.95762,0.873294165317,2.598944460893
"C[NH2+][C@@H](COC)C(c1ccccc1)c1ccccc1
",2.0267,0.844604983342,3.1320376088494712
"N#Cc1ccccc1COc1cccc(C[NH+]2CCC[C@@H](N3CCCC3=O)C2)c1
",2.30698,0.8248187048569999,3.9493017719475465
"CCCC(=O)N1CCCC[C@@H]1C(=O)NC[C@@H]1CCC[NH+]1CC
",0.35100000000000003,0.7604824988969999,4.363303444434903
"CCNC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21
",1.5853,0.8051484773909999,2.869559593301576
"COc1cccc(-c2nc3ccccc3n2CC(=O)NC(C)(C)C)c1
",3.6266,0.770416574805,2.011174532879938
"COc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1
",4.36908,0.644917295265,2.10746758007908
"COc1cccc([C@H](C)[NH2+][C@H](CO)c2cc(F)c(F)c(F)c2)c1
",2.4705,0.8007164758040001,3.812661510277982
"CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)cc1
",2.02998,0.782237330161,2.5802226450039707
"NC(=O)COc1cccc([C@@H]2CC(=O)N[C@@H]3[C@H]2C([O-])=Nc2nc4ccccc4n23)c1
",0.7228,0.672074779032,4.0783286540044585
"O=C(/C=C/c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
",3.1743,0.7747664974089999,2.7619100165715764
"O=C(NCCCC(=O)N1CCN(c2cccc[nH+]2)CC1)NC1CCCCC1
",1.5614,0.7487323501,3.0157156405137755
"O=C(Cc1cnn(-c2ccccc2)c1)Oc1ccccc1
",3.0204,0.5381711715959999,1.8672190546753475
"CC(C)(C)c1ccc(Cn2cc(N)cn2)cc1
",2.8111,0.8545868183580001,2.0318914590909656
"CC(C)(C)OCc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1
",3.3022,0.861927037993,2.5264959070143043
"CCOC(=O)[C@@H]1[C@@H](c2cccnc2)NC(=O)N[C@@]1(O)C(F)(F)F
",0.8657,0.723756051761,3.612763284539597
"Cc1c(C(=O)N2CCc3nc(NC(=O)NC(C)C)sc3C2)cccc1[N+](=O)[O-]
",3.08812,0.593391076491,2.4821154367705542
"NC(=O)c1csc(CNCCc2cccnc2)c1
",1.5743,0.782641764104,2.283701224808482
"Cc1ccc(C)c(OCC[NH+](C)[C@H]2CCSC2)c1
",1.7024400000000002,0.878477944663,4.23893987822819
"CCCOc1ccc2ccccc2c1CN(C)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O
",4.89422,0.377592611758,2.4436979193460946
"CC[C@H]1C(Br)=CC[C@@H]1C
",3.3312,0.5822080167270001,4.062430513760474
"C[NH+](C)[C@H](CNc1nc2ccccc2o1)c1ccccc1Cl
",2.7789,0.755928438468,3.5394132412929284
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1cc(Br)ccc1Sc1nnnn1C
",3.2908,0.625559395035,3.36220755119758
"Cc1nc(C)c(CNC(=O)N(C)[C@H](C)c2ccc([S@@](C)=O)cc2)s1
",3.39994,0.8656345173459999,3.400235961412509
"CC[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(NC(=O)C[NH+](C)C)cc2)C1
",0.7931,0.563330584176,3.5822316991421683
"Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)c1
",4.98714,0.4355669779070001,2.393740942909986
"CSCC[C@H](NC(=O)c1sc(C)nc1C)c1nnc2ccccn12
",3.02684,0.722549666895,3.057666870384491
"CC[NH+](CC)CCNC(=O)N1CCOc2ccccc2C1
",0.5153,0.847363716414,3.2799297742783238
"Cc1nnc(-c2cccc(C#N)c2)n1CCc1ccccc1
",3.3679,0.725203686217,2.0292514821867584
"Cc1ccc(/C=C/CC(=O)N2CCC(N3CCCC3=O)CC2)cc1
",3.01172,0.8441710181800001,2.3364227705452016
"Brc1cc(CNC[C@@H](c2cccs2)[NH+]2CCCC2)cc2c1OCO2
",2.7489,0.7649125436740001,4.157180511962465
"O=C(Nc1ccccc1F)[C@H]1CCc2nc(N3CCCCC3)ncc2C1
",3.3496,0.901223624448,2.7237183903425355
"COC(=O)c1cccc(Nc2nc(C)nc3sc4c(c23)CCCC4)c1
",4.40872,0.6765681085140001,2.2749550823304894
"Cc1cn2c(=O)c(C(=O)N[C@@H](CCO)C(C)C)cnc2s1
",1.2012200000000002,0.879724017476,3.1994017520802736
"COc1cccc([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)c1OC
",4.3196,0.715748636199,3.7121382668845673
"Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@H]1Cc2ccccc2O1
",2.18522,0.6615320532,2.759807746321547
"Cc1ccccc1[C@@H](C)NC(=O)C(=O)Nc1ccccc1C[NH+]1CCSCC1
",1.94262,0.6786866986300001,3.709671577120483
"O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1C(=O)c1ccccc1
",3.3706,0.353765153325,1.9640650881943615
"CCN1CCN(C(=O)CSc2nc3ccccc3s2)CC1
",2.5525,0.8094843416069999,2.0217303795746666
"Cc1cc(C)c2[nH]c(C(=O)N(C)Cc3cc(C)no3)c(C)c2c1
",3.66178,0.781144379161,2.5931463663804277
"Cc1ccc(OC(=O)CCc2nnc(-c3ccsc3)o2)c([N+](=O)[O-])c1
",3.55292,0.27957863956900003,2.465619816891703
"O=c1c2ccccc2nc2sc3ccc(Cl)cc3n12
",3.7158,0.479770200709,2.128660971496545
"Cc1nn(CCCl)c(C)c1C(=O)N1CCN(C(=O)N(C)C)CC1
",1.17814,0.785153050208,2.4725499466711027
"N#Cc1c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
",4.29868,0.456937831324,2.12897423082798
"CCOc1cc(C(=O)[C@H](C#N)c2nc(C(C)C)cs2)ccn1
",3.5502800000000003,0.743761585728,3.172910665180517
"Cc1ccccc1N1CCN(C(=O)CCc2c(C)n[nH]c2C)[C@H](C)C1
",3.00486,0.92101113653,2.789765515887209
"CCCN(C(=O)[C@@H](C)O/N=C/c1cccs1)[C@H]1CCS(=O)(=O)C1
",1.9128,0.554365444207,3.6345350679702895
"CC1(C)CCCC[C@H]1[C@H](O)C(=O)[O-]
",0.3136,0.6888729818179999,4.034092256543742
"CC(C)c1nnc(NC(=O)CN(C)c2ccc(N(C)C)cc2)o1
",2.3339,0.8822692712799999,2.4590188938529547
"C=CCNc1ccc2nnc(C(F)(F)F)n2n1
",1.741,0.840433494549,2.7786911317587237
"CN(C)C(=O)C(C)(C)[NH2+]CC(=O)Nc1cccc(Cl)c1Cl
",1.3621,0.863791709633,3.162246697355247
"C[C@H](NC(=O)N1CCC[C@@H](O)C1)c1ccc(OC(F)(F)F)cc1
",2.8125,0.888823369154,2.8739098619263337
"C[C@H]1CC[C@@H](n2c(N)nc3c[nH+]ccc32)[C@H](C)C1
",2.4298,0.838406676004,4.701913875522941
"CC(C)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)on1
",2.6479,0.861212933979,2.6848288181792785
"C[C@@H](CCO)SCC(=O)c1cc(Cl)sc1Cl
",3.7417,0.789573731862,3.219601814604005
"[NH3+]CC#Cc1cc(F)cc(CSc2ccncn2)c1
",1.5014,0.529163538161,3.2640204120559866
"CCN(Cc1ccccc1C#N)[C@H](C)c1ccc(C#N)cc1
",4.01306,0.805456497748,2.661654467808349
"Cc1ccc(C)c(NC(=O)C(=O)NCC(C)(C)[C@@H](O)c2ccccc2)c1
",3.11794,0.7126574940360001,2.6991867315639504
"C#Cc1cccc(NC(=O)C[NH+](C)CC(=O)N[C@](C)(C#N)C(C)C)c1
",0.17558,0.6340770073390001,4.170899494720744
"CCCNc1ncc(CN2C(=O)CSC2=O)s1
",2.1604,0.891847510562,2.674529081840556
"CS(=O)(=O)CC[NH2+][C@H]1CCCc2cccnc21
",0.067,0.8504225466680001,4.015977345067608
"CCc1nc(CS[C@@H](C)C(N)=O)cs1
",1.8125,0.8448621582520001,3.0382994460851807
"N#CNC(=O)CN1CCC([NH3+])CC1
",-1.71002,0.418914942361,3.5829551346242114
"COCC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
",1.5209,0.924290689542,2.6554087767103263
"CCN(Cc1ccccn1)S(=O)(=O)c1cccs1
",2.3539,0.8463792817229999,2.180522213322231
"COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2cc(C)ccc2C)cc1OC
",4.64724,0.612299784246,2.552144060816653
"Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)NCC(N)=O)c12
",2.4321200000000003,0.724238188101,2.451756938968998
"CC(=O)Oc1ccc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1OC(C)=O
",4.5487,0.313379308971,2.3508210781313448
"Cc1nc(C)c(CNC(=O)C(=O)Nc2ccc3c(c2)CCO3)s1
",1.9497400000000005,0.8473397171420001,2.3835449800744257
"C[C@@H](O)CCNC(=O)c1ccc(NC(=O)Nc2ccccc2)s1
",2.8928,0.649700745799,2.5795031989227795
"CCN(CC(C)(C)O)c1ccc(S(=O)(=O)NC(C)C)cc1
",1.9705,0.811518012168,2.336698725327274
"C[NH+](C)C1(CNC(=O)Cc2c[nH]c3ccccc23)CCOCC1
",0.5203,0.768141032668,3.271761451295512
"CN(Cc1nccs1)C(=O)NCc1ccnc(OCC2CC2)c1
",2.6685,0.8430134803630001,2.5432166960507576
"CCn1cnc2c(-c3ccccc3)cn(CC(=O)N(C)c3ccc(F)cc3)c2c1=O
",3.687,0.495807865161,2.4642419965390956
"COc1ccc(Br)cc1S(=O)(=O)Nc1c(C)nn(C)c1C
",2.6088400000000003,0.890505564715,2.1745763127398607
"CC[C@@](C)(NC(=O)CCSc1ccc(F)cc1)C(=O)[O-]
",1.3427,0.779846102575,3.091154763746693
"Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n1
",-0.14394,0.438703581962,3.9109578201552018
"Cc1nn2c(nnc3c(=O)n(CCCC(=O)[O-])ccc32)c1-c1ccc(F)cc1
",1.08382,0.5199094120459999,2.9166996576130035
"CC[C@@](C)([C@H](Cc1ncnn1C)NC)[NH+]1CCCC1
",-0.207,0.7738482033249999,5.019614802744485
"CCc1noc([C@@H](C)Sc2nc(COc3ccc(Cl)cc3)n[nH]2)n1
",3.8358,0.616046584406,3.1855124635381404
"CS(=O)(=O)[C@@H]1CC[C@H](OC(=O)c2ccccc2Cn2cncn2)C1
",1.4489,0.7665546255589999,3.3132120073575155
"O=C(NC(=S)/N=c1\[nH]c2ccc(N3CCOCC3)cc2s1)c1ccc(F)cc1
",2.8207,0.626417035194,2.760361390816509
"CO[C@]1(C)C[C@H](N(C)C(=O)C[C@@H]2c3ccccc3CCN2C(C)=O)C1(C)C
",3.1844,0.803708934207,3.873349595773683
"CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(C)cn23)n(C)c1=O
",2.08376,0.557671102274,2.574672176354234
"CC(C)c1nnc(NC(=O)c2csc3c2CC[C@@H](C)C3)s1
",4.1001,0.8909579469490001,2.9988045792263645
"O=C(CCNc1cnccn1)NC1CC1
",0.5572,0.752548020837,2.156160667998908
"C[C@@H](Cc1cccc(Cl)c1)NC(=O)C1CCN(c2ccc3nncn3n2)CC1
",2.7415,0.7110567036769999,2.887726000197405
"Cc1cc([C@@H](C)NC(=O)c2cn(C)nc2C(C)(C)C)c(C)o1
",3.4184400000000004,0.925573022111,3.0169898233315795
"Cc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1C
",4.12094,0.8313042147840001,1.6410013114353728
"CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1F)C(N)=O
",1.1451,0.8014369656820001,2.9643275181817965
"CC(C)c1cc(N[C@H](C)c2nc(-c3ccccn3)no2)n2nccc2n1
",3.4708,0.5764859525680001,3.244077791152251
"C[C@@H](Nc1nc(-c2ccncc2)nc2c1CCC2)c1ccc2c(c1)NC(=O)CO2
",3.5313,0.6953084105930001,3.082287268458684
"COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCO3)=C([O-])C(=O)N1CC[NH+](C)C
",-0.051,0.64557203898,3.820327729428919
"Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCc3c(nc[nH]c3=O)C1)O2
",2.06936,0.789456168156,3.645383143054549
"O=C(C[NH+]1CCCCCC1)NCCSc1cn[nH]n1
",-0.5281,0.50438823111,4.0474478446234174
"CN(C(=O)c1ccc(F)cc1)C1CCC2(CC1)OCCO2
",2.5834,0.838950521423,2.8194643836592217
"C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NNC(=O)C(C)(C)C
",3.6675,0.6292816331960001,2.8065855724704094
"CN(C(=O)[C@@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C)c1ccccc1Cl
",3.69136,0.7561976113359999,4.557031239051179
"CN(C)C(=O)c1ccc(CNS(=O)(=O)/C=C/c2ccccc2)cc1
",2.4787,0.874619520511,2.0795708062862293
"CCOc1cccc(C[NH+]2CCN([C@@H](C)C(=O)N3CCCCC3)CC2)c1
",1.1868,0.8382200443510001,3.611191021921481
"COc1ccc(-n2ncc3c2N(CC(=O)NCc2ccco2)C(=O)N2CCCN=C32)cc1
",2.1826,0.642296912202,2.8363116183264587
"Cc1cnccc1CCN[C@H](CC1CCCCC1)c1ncccn1
",4.02382,0.805459261813,3.0264177817349456
"Cc1ccc(-c2nc3ccccc3c3nnc(S[C@H](C)C(=O)NC[C@@H]4CCCO4)n23)cc1
",4.02872,0.433476877945,3.1267842241169577
"CN(Cc1nnc(C2CC2)n1C)C(=O)N[C@H]1CCC[C@H]1Cc1ccccc1
",3.2453,0.8387601314049999,3.2248165303110015
"C[C@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc(N2CCC(O)CC2)cc1
",2.6034,0.652580031536,4.011054092840839
"CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1
",5.55448,0.4410501458160001,3.196141668121641
"C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)CC1(O)CCCCC1
",1.9387,0.848383017616,2.8891204902939918
"CCc1ccc2ncc3c([O-])c(C(=O)OC)sc3c2c1
",2.8721,0.674296313522,2.835678982204625
"C[C@H](O)[C@@H]1CCC[NH+](CC(=O)NC2CCOCC2)C1
",-1.0427,0.643226616972,4.677880726388875
"Cc1cccc(NCC(=O)NC[C@H]2COc3ccccc3O2)c1C
",2.67154,0.883274555076,2.56007567424048
"CC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12
",3.2718,0.5690731981930001,1.9339714606891043
"CCc1onc(C)c1[C@H]1CCC[NH+]1Cc1sccc1C
",2.83534,0.932176687143,4.739104739173318
"O=C(Nc1ccsc1)Nc1ccc2nsnc2c1
",3.3968,0.7385900691509999,2.4073742068337136
"Cc1ccc(S(=O)(=O)CC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
",3.23482,0.635474883541,2.1811963020591136
"CCC1(CC)CC[NH+](CCCC(=O)OC)C1
",1.0346,0.698022697811,4.489978818994963
"O=S(=O)(c1ccc(NC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1
",3.909,0.649655130518,1.9820482699375148
"Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(Cc3ccccc3F)nn2)CC1
",3.38972,0.6446408211779999,2.2233631606315125
"Cc1cccnc1CN1CCCC[C@H]1c1[nH]c(-c2cccc(F)c2)c[nH+]1
",4.0655199999999985,0.741880275596,3.624603815443748
"Cc1ccc(C)c(S(=O)(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)c1
",1.93754,0.909342466908,3.0796325781936424
"c1ccc([C@@H]([NH2+][C@@H]2CCc3[nH]ncc3C2)C2CCCC2)cc1
",2.7619,0.890118302126,4.124412926658739
"CC(C)Oc1cccc(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)n1
",3.4991,0.793100682831,2.3972171384344083
"COC(=O)c1sccc1CN1CCOc2ccccc21
",2.9337,0.807124674091,2.284656113693824
"CC(C)NC(=O)CN(C)C(=O)OCCO
",-0.4283,0.680947896011,2.2467177341885325
"COc1cc(CNC(=O)Nc2ccc(F)cc2C)ccc1OCCO
",2.8355200000000003,0.71378078748,1.909104642770048
"Cc1nccn1CC[NH+](C)CC1CC[NH2+]CC1
",-1.32038,0.693163637374,5.425187549149242
"CC[C@@H](C)n1ncc2c(C(=O)Nc3ccc([S@](C)=O)cc3)cc(C)nc21
",3.70042,0.722168520721,3.2210339190755004
"CNC(=O)COC(=O)COc1ccc(Cl)cc1C1CCCCC1
",3.0557,0.7995609524439999,2.09740462504484
"O=C(c1cc2ccccc2[nH]1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
",2.8872,0.727380423228,3.0757742814206503
"Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(c2ncnc3onc(C)c23)C1
",3.74314,0.717470845828,2.838578483306831
"Cc1cc(/N=C/c2ccc(Cl)cc2)ccc1NC(=O)c1ccco1
",5.24432,0.636773008209,2.114888322384667
"C=C(C)[C@@H]([NH2+]C)[C@H]1CC[C@H](CC)C1
",1.9506,0.643629058936,4.746508748990402
"C=CCCCN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
",3.8693,0.315096957936,2.4259783264776456
"Cn1ncnc1NC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1
",2.7267,0.923407398872,2.714330266735127
"CCc1ccc(CC(CO)(CO)c2cccc(Br)c2)cc1
",3.4766,0.820047035294,2.3989359281244766
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)Nc1ccccc1
",2.5676,0.833929635026,3.6913735172295117
"O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(=O)n(Cc2ccccc2)n1
",3.8577,0.470362155671,2.084365242063937
"CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
",2.7003,0.748103815691,3.33995938557727
"CS(=O)(=O)NCCOC(=O)c1c(F)cccc1F
",0.6708,0.646260703096,2.0968240798380684
"CCO[C@@]1(n2nnc3ccccc32)C=C(c2ccccc2)S[S@@]1=O
",3.5297,0.653163910726,3.919444211623836
"O=C(Nc1ccc(F)c(F)c1)[C@H]1Nc2cc(F)ccc2S(=O)(=O)N1
",1.7725,0.7701493747329999,3.100754756028258
"CC(C)[C@H]1C[C@@](O)(Cc2nc3ccccc3s2)CCO1
",3.4049,0.923229631121,3.3822253869465984
"O=C(Nc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccnc(C2CC2)n1
",3.4071,0.6537832880250001,2.157336006201124
"CC(C)N(C(=O)Cc1cccc(OCC#N)c1)c1cccc(C#N)c1
",3.44476,0.7939743270370001,2.367924642770049
"CCn1nc(C[C@H](N)C[NH+](C)C)c2ccccc21
",0.0705,0.806915116212,3.8157268046035817
"O=C([O-])CCCN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S
",0.8291,0.473133804026,2.8153133571867563
"O=C(c1cccnc1)N1Cc2ccccc2O[C@@]2(CCC[NH+](Cc3ccccc3)CC2)C1
",3.1242,0.688208418845,4.389648412967621
"O=C([O-])c1cc2ccc(C(F)(F)F)nc2[nH]1
",0.9452,0.80241498266,3.0906429297311586
"COC[C@@]1(C)CC[NH2+]C[C@@H]1c1ccccc1F
",1.5291,0.856772729211,4.355138319144705
"C[C@@H](C[NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1)N1CC[NH+](C)CC1
",-1.8228,0.60419900818,4.914525246541718
"O=C(Nc1ccn(-c2ccccc2)n1)c1scnc1C1CC1
",3.4585,0.7853689624060001,2.5064007610329107
"C[C@@H]1CN(Cc2cc(=O)n3nccc3[nH]2)[C@H](c2ccccc2)CO1
",1.9846,0.804376675467,3.6480556401952655
"C[C@@H]1C[C@@H]1COC(=O)CN(C)c1ccccc1
",2.322,0.731941048939,2.840963441894296
"Cc1ccc(C(=O)N(CC(F)F)c2cccc(Cl)c2)c(C)n1
",4.26374,0.807207156619,2.456977203340603
"CC(C)Cc1ccc(S(=O)(=O)NCc2ccc([S@](C)=O)cc2)cc1
",3.1010000000000004,0.80961658121,2.5798309798044823
"Cc1cn(CC(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c2ccccc12
",3.33872,0.5763509270530001,2.207246671897192
"Cc1cc(C)n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2n1
",2.28024,0.536500487868,2.659204083716144
"N#Cc1c(Cl)nsc1NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1
",2.98198,0.828775070337,3.0358810676593833
"CCC[NH+]1CCCN(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)CC1
",1.1478,0.824314171144,4.878308655197166
"O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.7645,0.747173716283,3.878137757064804
"COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1O
",2.71119,0.602051875019,3.25189610095204
"C[C@H](Cc1ccc2c(c1)OCCCO2)C(=O)[O-]
",0.7764,0.789181705652,3.019925421990685
"CNC(=O)Cc1ccc(NC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1
",1.7111,0.731035497049,2.9291105772226373
"CC(C)CC(=O)N1CCN(C(=O)[C@@H]2C=C[C@H]([NH3+])C2)CC1
",-0.1101,0.75568884352,3.8609057844438377
"Cc1cc(C(=O)CSc2nncs2)c(C)c(C)c1C
",3.74678,0.61722416183,2.5610308961872392
"CC[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1c(C)nn(C)c1C
",2.48584,0.806244326584,2.9368079028814047
"Cc1ccc(OCC(=O)NNC(=O)COc2ccc(Br)cc2Br)c(C)c1
",3.43364,0.601535713178,2.0524602586944307
"C[C@@H]1CCC[C@H](O)CCC/C=C/c2cc(OS(=O)(=O)[O-])cc(O)c2C(=O)O1
",2.5048,0.439602717507,4.333398587109345
"CC(C)n1cc2cc(NC(=O)C(=O)N[C@@H](C)[C@H]3CN(C)CCO3)ccc2n1
",1.391,0.799360175994,3.6063480068344775
"CC[NH2+][C@]1(CO)CCC[C@H](n2ccc(C)n2)C1
",0.62102,0.822717144908,4.7009863960677825
"COC[C@@H](Nc1ccc(C(=O)Nc2ccc(C)cc2)cn1)c1ccc(C)o1
",4.34334,0.6238638932739999,2.7359209408492866
"C[C@H]1CCC[C@@H](NC(=O)NNC(=O)[C@@H]2CCCO2)[C@@H]1C
",1.3205,0.6761940127159999,3.509057504691861
"COc1cccc(/C=C(\C(C)=O)[N+](=O)[O-])c1OC
",1.9104,0.45617843279,2.484804849068839
"O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccccc1F
",3.9299,0.404621252663,2.303307780021134
"N#Cc1ccc(F)c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
",3.80568,0.827685584952,2.7673854978230814
"C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1
",3.982,0.832982444034,2.217981416931876
"O=C(OCc1ccccc1)c1cc(Cl)nc(Cl)c1O
",3.451,0.681408108697,2.0943763745840247
"C[C@@H](OC(=O)C1(c2cccc(Cl)c2)CCOCC1)c1ccccn1
",4.0876,0.753879686115,2.9597940688893107
"COc1ccccc1-c1nnc(SCC(F)F)n1-c1ccc(C)cc1
",4.60852,0.574759993758,2.209249502698853
"O=C(NCc1ccc([C@H](O)c2cccs2)s1)c1ccc(F)cc1
",3.9604,0.708645636061,2.652529557179905
"COc1cccc2c1OC[C@H](NC(=O)[C@@H](C)NC(=O)C1CCCCC1)C2
",2.1999,0.846413503552,2.983309854626436
"CCN(C(=O)c1cn(-c2ccc(Cl)cc2)nc1C)[C@H](C)c1cccnc1
",4.45242,0.639133521985,2.802772391784496
"CN(C)c1nc(COc2cccc3c2CCCC3=O)ns1
",2.7021,0.865072130107,2.655246697355249
"CC[NH+](CC)C[C@H](C)NC(=O)[C@H]1Cc2[nH+]c[nH]c2CN1
",-1.7275,0.53096805309,5.675102093135146
"CC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(C)nc2)C1
",1.05962,0.909067607299,2.5624815036734336
"Cc1[nH+]ccn1CCC(=O)N1CCO[C@H](C(=O)N2CCCCC2)C1
",0.24062,0.810706143442,3.726220824742153
"Cc1nnc2ccc(C(=O)NC[C@H](O)c3ccc4ccccc4c3)cn12
",2.65432,0.593147403234,2.7017811757676338
"COCCCn1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nc2c(sc3ccccc32)c1=O
",4.2443,0.288221868794,3.2734871541932584
"N#CCCN(C(=O)N1CCOCC1)c1ccccc1
",1.85888,0.837560640809,2.235127824643397
"COc1ccc(N(C(=O)c2ccc(NC=O)cc2)[C@H](C)C2CC2)cc1
",3.7088,0.761164897351,2.6676167246784197
"Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)Cc1c[nH]c2cccc(C)c12
",2.28806,0.520008177809,2.740210779651786
"N#C/C=C(/c1ccc(F)cc1)N1CCCN(C(=O)Oc2ccccc2)CC1
",3.89688,0.749008245406,2.36411826953033
"COc1nc(NCC(C)(C)C[C@@H](C)O)nc(N2CCCCCC2)n1
",2.4696,0.7899361413220001,3.128351029903637
"COc1cccc(CC(=O)N2CCN(c3ccc(F)cc3[N+](=O)[O-])CC2)c1
",2.6338,0.5929270749800001,2.0244994436193977
"CC(=O)N1CCN(C(=O)CCC(=O)Nc2ccc(C)cc2Br)CC1
",2.16692,0.851145118731,1.9925153214725349
"Cc1cc(CN2CCOC[C@H]2C#N)c(C)n1Cc1ccco1
",2.4706200000000003,0.86941742168,3.2927824720621603
"CC[NH+]1CCN(c2ccccc2NC(=O)N[C@H]2CCCc3ccccc32)CC1
",2.6105,0.7626251706300001,3.5251001090154173
"CC1(C)[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1C(=O)[O-]
",0.3529,0.822368956499,3.1247694429702886
"CCSc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2)s1
",4.7817,0.37928382503,3.1254841485964064
"CCC/C(=N\NC(=O)c1ccc(NC(=O)CC)cc1)c1ccccc1
",3.9693,0.572176855433,1.960293706382492
"Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(F)cc1
",4.6588,0.593369391476,2.0721982987365792
"O=C1N=CN=C2C1=NCN2[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1O
",-1.0288,0.6787478476729999,4.141217096712869
"O=S(=O)(Cc1csc(-c2ccco2)n1)c1ccc2ccccc2c1
",4.5302,0.515847281184,2.2593519248691383
"Cc1ccc(CSc2nnc(N/N=C/c3ccc(Cl)cc3)[nH]2)cc1
",4.50482,0.369988224813,2.541146869924084
"COCc1cccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)c1
",4.0561,0.71668456344,2.511796460425913
"Cc1cnc2c(S(=O)(=O)N(C)Cc3cnn(-c4ccccc4)c3)cccc2c1
",3.54962,0.508474259258,2.3521790831242004
"CC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)[NH+]1CCc2ccccc2C1
",2.8121,0.752391008629,4.066668078762548
"CC[C@@H](C)[C@H](O)CNC(=O)N[C@@H](C)c1cc(C)c(F)c(C)c1
",3.20974,0.7438896742159999,3.3737751223676504
"O=C(NCC(=O)N(Cc1ccc(F)cc1)C1CC1)c1ccc(C(F)(F)F)cc1
",3.7655,0.7364137215809999,2.056175376830496
"CCc1ccc2nc(NC(=O)c3ncccc3C(F)(F)F)sc2c1
",4.5248,0.721436336493,2.3064472701209016
"NC(=O)NOCc1c(F)cccc1Cl
",1.579,0.763714886082,2.32483848042898
"CC[C@@](C)(NC(=O)Cn1cnc2ccccc21)C(=O)[O-]
",0.0711,0.8584469107029999,3.1118485166604466
"Cn1c(CC(=O)c2cccc(Cl)c2F)nc2ccccc21
",3.7912,0.669151963244,2.153826149767242
"CN(C)S(=O)(=O)N1CCC[C@H](c2nnc(C[NH+]3CCCC3)n2C)C1
",-1.0204,0.769203098377,4.28856365906552
"CN(C)S(=O)(=O)c1ccc(SCc2ccc(-c3ccccc3)cc2)nc1
",4.2912,0.570553712061,2.0132506952848668
"C[C@@H](c1ccsc1)N(C)CC(C)(C)C[NH3+]
",2.009,0.8235278238879999,3.955814266646352
"CC(=O)N(C)CC(=O)N[C@@H]1c2cccc(F)c2CC[C@H]1C
",2.0436,0.93093730095,3.272825276764657
"CCN1CCN(C(=O)c2ncn[n-]2)CC1
",-0.7885,0.6664356759260001,3.502335265494436
"Cc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)[O-])CC3)s2)o1
",1.62204,0.8590847665479999,2.7293630902815256
"Cc1ccc(-n2c(SCc3nc(C)no3)nc3sc4c(c3c2=O)CCC4)cc1
",4.22804,0.35545313927100003,2.491113527568647
"CC1(C)CN(C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)C1(C)C
",3.0822,0.906506963875,2.619652584209799
"CCOC(=O)N1CCC(N/C(N)=[NH+]/C[C@@H]2C[C@@]23CCc2ccccc23)CC1
",0.4963,0.54245517725,4.405708758227208
"Clc1ccc2c(c1)NCC1(CCCCCC1)N2
",4.2704,0.6893276832459999,3.1471939604522223
"C[C@@H](C(=O)NN)[C@@H](C)Sc1ccncn1
",0.5832,0.262893283475,3.7793610474776695
"CC[NH+](C)C[C@H]1CCN(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)C1
",1.0507,0.831351895527,3.7192441581607394
"Cc1n[nH]c(=O)c2cc3oc4ccccc4c3n12
",2.23042,0.512766821123,2.682387911199015
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)Cc1coc(-c2ccc(F)cc2)n1
",2.8284,0.742267096627,3.1665976718106346
"C[C@@H]1CCN(C(=O)CCCNC(=O)c2ccccc2)C[C@H]1O
",1.4259,0.816824581034,2.6926309505703103
"CC(C)c1ocnc1CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O
",2.6915,0.8766847996989999,3.7347181313490982
"Cc1cnn(-c2ccccc2)c1NC(=O)c1ccc2c(c1)NC(=O)CS2
",3.4772199999999995,0.7296850735379999,2.4346953356175085
"C[NH+]1CC[C@H](NC(=O)CCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1
",0.219,0.821670762149,4.2534118067177795
"Cc1onc(-c2ccccc2Cl)c1C1=NCCO1
",3.08022,0.825441229371,2.6027751893055253
"O=C(N[C@@H](CCO)C(=O)[O-])c1cccc(C(F)(F)F)c1F
",0.0752,0.7742651699259999,3.1791679500927863
"COC[C@@H]1CCCN(C(=O)COc2ccc(Br)cc2)C1
",2.7129,0.8221085252789999,2.390046396675169
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cc(Cl)c[nH]1
",3.7795,0.892085655915,2.8409624560543865
"CC(C)N(CC(N)=O)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
",1.5309,0.632332136193,2.2873123306172367
"Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c12
",2.61682,0.62685463846,2.582635840845805
"Cc1ccnc(OCCC[C@H]2CCCC[NH2+]2)n1
",1.05992,0.7882889774549999,4.1091804219906845
"N#CC(C#N)=C(N)COc1ccc(Cl)cc1Cl
",2.63216,0.851090616309,2.6688445082619605
"CC[C@@H]1CCC[C@@H]([NH+]2CC(n3cc(C(=O)[O-])nn3)C2)C1
",-0.95,0.808467603687,4.953910334893387
"On1c(-c2ccccc2F)nc2c1CCc1nonc1-2
",2.0751,0.689085004148,2.9418041243039035
"CO[C@H](CNC(=O)C(C)(C)c1cccc(F)c1)c1ccc(F)cc1
",3.7463,0.8489757603039999,2.717048462321964
"CC(C)[C@H]1CS(=O)(=O)CC[C@H](C)[NH2+]1
",-0.2186,0.666213239003,4.853430265593516
"Cc1ccc(/C=C/C(=O)Nc2cc(F)c(F)cc2F)o1
",3.65722,0.670481858165,2.240911599587241
"CC(=O)N1CC[C@H](c2nc(C)cc(Oc3ccccc3C)n2)C1
",3.22154,0.859607233686,2.782826512532246
"COc1cccc(C[NH+](CCO)[C@@H]2CCc3ccccc32)c1OC
",1.7685,0.819999761054,3.911809390792493
"Cc1nn(-c2ccccc2)cc1CN(CC(F)F)C1CC1
",3.41022,0.796591410897,2.4358816908363408
"Cn1ncc2c(N3CCN(C(=O)N4CCOCC4)CC3)ncnc21
",-0.0625,0.750028567004,2.423923353440568
"CN(C)C(=O)CCNC(=O)NCc1cccnc1-n1cccn1
",0.5448,0.829518231425,2.3625520806661413
"COCC[NH2+]Cc1ccn(Cc2ccc(O)cc2)n1
",0.3468,0.7235321215080001,3.213512160307734
"Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H]1CCC[C@@H]1CCc1ccccc1
",2.78632,0.913178049929,4.2720242112675235
"CC(=O)N1CCCN(CC[NH3+])CC1
",-1.2175,0.619842631168,2.816193596162673
"CC[NH2+]CCOc1ccc(Cl)cc1
",1.3021,0.721055923045,3.013992348761425
"CC(C)n1cc(Br)cc1C(=O)N(C)CCc1ccc(F)cc1
",4.2853,0.7425444029530001,2.2645018187252184
"CCOc1ccc(-n2c(-c3cccnc3)nn(C[NH+]3CCCC3)c2=S)cc1
",2.5001900000000004,0.665005359769,3.3947023980600286
"CCCn1c(=O)n(CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)c2ccccc21
",1.877,0.623946417468,3.3517566797629845
"COCOc1ccc(OC)cc1C[NH+]1CCC[C@@H]([NH+]2CCCCCC2)C1
",0.6841,0.711418936199,5.028241915026919
"O=C(NCCC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CCCO1
",3.0711,0.8101328777860001,4.089860161920485
"Cc1ccc2c(c1)[C@@H]([NH3+])[C@@H](C)[C@H](C)S2
",2.40832,0.6965068066779999,4.371058792308183
"COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3C=O)CC2)cc1
",2.15062,0.6506124810939999,2.3098790831242013
"CS[C@H](C)C[NH2+][C@@H](C)c1ccc(N(C)C)cc1
",2.1285,0.840893627271,4.111351195398885
"CC(C)(NC(=O)CN1CCCOC1=O)c1nccs1
",1.3367,0.914761092325,2.8552329783576087
"Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1-c1ccccc1OCC(=O)[O-]
",2.0122,0.701288500341,2.7097093198105924
"CCn1cc(C[NH2+]Cc2ccc(OC)cc2OC)cn1
",1.1838,0.836298966093,3.12213360915662
"Cc1cc(C)c(NC(=O)c2cccn(OCc3ccccc3)c2=O)c(C)c1
",3.65466,0.733516519825,2.227285476008064
"C[C@@H](C#N)N1CCN(C(=O)Cc2ccc(F)cc2F)CC1
",1.56358,0.8572939064470001,2.7091408558077616
"CC[C@H]1CCCCN1C(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",3.7865,0.8847072904340001,3.340386648317578
"Cc1ccc(CNC(=O)[C@H]2CSC(=O)N2)c(OCC2CC2)c1
",2.22502,0.845475706317,2.932284244483288
"CCOC(=O)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1
",4.6339,0.623866897116,1.7750265535539957
"CC(C)CN1C[C@@H](C(=O)NCCc2nc3c(s2)CCC3)CC1=O
",1.795,0.868198621256,2.988126630875442
"CC[NH+]1CCN([C@H](C)C(=O)Nc2ccccc2C)CC1
",0.54242,0.8586646131319999,3.5582894707064003
"CN(C)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)N2
",3.8287,0.46508459215,3.5471722663830363
"CCOc1ccc([C@H]2CCCN2C(=O)COc2ccc(C#N)cc2)cc1
",3.69948,0.774715411016,2.4317479449984045
"Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccc([N+](=O)[O-])cc21
",2.8588,0.518546391794,2.767069167626381
"CCc1cnc(CCNC(=O)N[C@@H](C)c2nc(C(C)(C)C)cs2)s1
",4.0624,0.7801856572679999,3.209667343440845
"CC[NH+](CC)CCN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O
",0.3375,0.723488308003,3.917616993790496
"N#Cc1ccccc1CN(Cc1cnc2cnccn12)C1CCCC1
",3.54578,0.7003098404979999,2.6709059139313207
"COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)N(C)C3CC3)C2=O)cc1
",1.169,0.795003585441,2.7491246690869517
"CC(C)c1nc(CCNC(=O)N(C2CC2)[C@H](C)c2ccccc2F)cs1
",4.8833,0.716867887506,3.0314556373060966
"O=C(NCCc1ccc2c(c1)CCO2)[C@@H]1C[C@H]1[N+](=O)[O-]
",0.9454,0.650268060361,3.1894820671085413
"O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cccc(F)c1
",3.7973,0.538252807503,2.179079026839023
"C=CCOc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OC
",4.7939,0.379693159774,2.4202658720000443
"COc1ccc2[nH]cc(CC(=O)Nc3nc(C)no3)c2c1
",2.0491200000000003,0.7688114211,2.373105928124477
"COCCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H](C)c1ccccc1
",1.8662,0.714423438524,2.994328954983324
"COC(=O)c1ccc(N2CCN(Cc3scnc3C)[C@@H](C)C2)cc1
",2.94882,0.790050136295,2.774256463144672
"CC(C)Cc1cc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)nc(=O)[nH]1
",1.3290799999999998,0.871177515966,2.667354290224793
"CC1(C)CN(C2(CNC(=O)C3CCOCC3)CCCCC2)CCO1
",2.3429,0.855702986866,2.824447519709082
"C=C(Br)CO[C@@H]1CC[C@@H]([NH3+])C1
",1.0746,0.770192311505,4.902831304370609
"Cc1ccc2c(c1)c(=O)c(-c1nc(-c3ccc(OC(F)(F)F)cc3)no1)cn2C
",4.46252,0.484961651409,2.4010409898972926
"O[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(F)cc1
",1.1926,0.8046148590119999,3.89630767084646
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)nc2)c1
",3.6919,0.648003349028,1.9950652225772811
"Cn1cnc(C[NH2+][C@@H](c2ccccc2F)C2CCCC2)n1
",1.9491,0.919434900934,3.8541265148067616
"O=C([O-])[C@@H]1CS[C@H](c2cccc([N+](=O)[O-])c2)[NH2+]1
",-0.9779,0.579465236407,4.641104849422937
"O=C(CSc1ncc2ccccn12)N1CCNC1=O
",0.9782,0.860764116989,2.6177700624056364
"Cc1ccc(NCC(=O)N/N=C/c2cc(Cl)ccc2O)cc1
",2.91622,0.581116325026,2.0461469303877493
"Cc1ccc(O[C@@H](C)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc1
",1.97332,0.8769617719439999,2.573897564225911
"CC[C@H]1CCC[C@](C[NH3+])([C@H](O)c2cn3ccccc3n2)C1
",2.1962,0.908179552559,4.362712839193964
"CN(Cc1csc(-c2cccs2)n1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
",5.2685,0.6129379441189999,3.5477573721806817
"CCOc1ccc(NC(=O)CC(C)(C)C)c(C)c1
",3.76842,0.8557065810019999,1.8031356182996063
"CC(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2nc(C)no2)cc1
",2.45572,0.82097558344,2.750804990527301
"COc1cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc2c1OCCO2
",3.55352,0.7476097385780001,2.4618117787131464
"Cc1n[nH]c2cc(NC(=O)CCCc3ccc4[nH]c(=O)[nH]c4c3)ccc12
",3.00232,0.440159337988,2.4733777971559667
"COc1cccc(NC(=O)c2ccc(-c3noc(C4CCCC4)n3)cc2)c1
",4.6551,0.681904818125,1.9666241117893364
"CS(=O)(=O)CCC(=O)Nc1cncc2ccccc12
",1.608,0.929495084927,2.104617303466462
"O=C(NCCN1CCOCC1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
",1.3897,0.731869697867,2.7088506811769
"CCOc1ccc([C@@]2(O)CCCS[C@H]2C)cc1OCC
",3.5871,0.878688547462,3.3730232469812997
"COc1ccc(NC(=O)NC2CC[NH2+]CC2)cc1
",0.5425,0.747175328813,2.943997674512625
"O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(I)c1
",3.9893,0.550518670459,3.4646501344084517
"C[C@H](Oc1ccccc1Cl)C(=O)N1CCC[NH+](C)CC1
",0.8543,0.911668837686,3.883083411816465
"Cc1cccc2c1=[NH+]C(=O)[C@@H](CN(C)C(=O)c1cccnc1)C=2
",-1.20068,0.816736177207,3.8899074592778082
"CC(C)[C@@H]1C[NH2+]CCN1c1ccc(C(=O)[O-])cc1
",-0.5419,0.812771643836,4.277185881526658
"O=C(Nc1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2)cc1)c1ccco1
",4.3792,0.6903204733409999,2.393860897007912
"CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1[N+](=O)[O-]
",1.9507,0.380855749357,2.816515658875346
"COC(=O)[C@H]1C[C@H]1C(=O)NCc1ccc([N+]2=CCCC2)cc1
",1.6205,0.669702868355,3.7323571824029935
"COC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CCCC2
",4.4283,0.750495399041,2.0457691220862597
"NC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21
",2.5555,0.452617495444,2.4326454613096193
"Clc1cc(Br)ccc1OC[C@H]1CO1
",2.8801,0.7761736396979999,2.4333312824666447
"Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@@H](C)[NH+](C)C1CC1
",0.27282,0.526953926028,4.2597191492497055
"COC(=O)c1ccc(/C=C(/C)CO)o1
",1.4618,0.75074353959,2.5621214763803977
"O=C(C[NH+]1CCC(Cc2cccc(F)c2)CC1)NCc1ccccc1F
",2.1186,0.8170768908280001,3.1510584125405843
"[O-]c1nc(C[NH+]2CCC[C@@H](O)C2)nc2ccc(Cl)cc12
",-0.1036,0.83569921953,4.874865063059958
"COc1ccc(C)cc1NC(=O)C[NH+](C1CC1)[C@H](C)c1ccco1
",2.34362,0.820599142001,3.870139386299908
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(C)CCOCC1CC1
",-0.0749,0.658772455906,3.8938683019263545
"COCCn1c(SCc2cc(=O)n3c(C)csc3n2)nc2sc3c(c2c1=O)CCCC3
",3.65332,0.305224333273,2.8184473509662684
"O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21
",4.863,0.41734035894,2.3387898746169107
"Cc1ccc(C)c(NC(=O)CN2C(=O)CCc3ccccc32)c1
",3.22134,0.931594098363,1.8612488853998703
"CCCc1cc(=O)oc2cc(OC(=O)[C@H](C)S(C)(=O)=O)ccc12
",2.084,0.4728628620100001,2.9330832905433173
"Cc1ccc(NC(=O)N[C@@](C)(CO)C2CC2)s1
",2.33902,0.772898903538,3.447675003930484
"O=Cc1cccc(OCCC(=O)NC[C@H]2CC=CCC2)c1
",2.7405,0.616263989044,2.7809701465848207
"CCCOc1cccc([C@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1
",5.3649,0.3633570650370001,3.047337067580994
"Cc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3OCCc4ccccc43)cc2)cc1Cl
",5.15322,0.588968489504,2.5856169963230218
"C[C@H]1CC[C@]2(C[NH+]=C(N)N2C2CCCC2)[C@H](C)C1
",0.8348,0.735451687912,5.0950640052658285
"C[C@@H]1OCc2cc(=O)n([C@H](C)C(=O)Nc3ccccc3F)nc21
",2.1733,0.944452309833,3.374246846816443
"C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nnsc1Cl
",1.7901,0.922978937018,3.1557294499722186
"COc1cccc(-c2cc(C[NH2+][C@@H](C)c3cn(C)nc3C)[nH]n2)c1
",1.95182,0.731186062236,3.662857820610736
"COC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1
",1.3283,0.8489140479199999,2.7327799999140354
"O=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1O
",2.1688,0.690662112832,2.2623969621723976
"Oc1ccc(Cl)cc1CNc1cccc(C(F)(F)F)c1
",4.6765,0.824481918318,1.931434956230598
"Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)c(C)n1
",1.13314,0.8090556263709999,3.533595380536472
"CN(C[C@@H](O)C1CC1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1
",2.1672,0.7962648090440001,2.762316504898198
"COC(=O)c1ccccc1S(=O)(=O)Cc1cccc(C)c1
",2.75552,0.8104834223649999,1.8537364586284573
"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCOCC1
",3.0904,0.847774204793,2.1061828777265994
"Fc1cncc(/C=C/c2nc(-c3ccc(N4CCCCC4)cc3)no2)c1
",4.4314,0.6666103331350001,2.4727120069461783
"CC(=O)Nc1cc(C(=O)N(CC[NH+](C)C)Cc2cccs2)ccc1F
",1.6325,0.7914021764040001,2.9897154502234637
"Fc1cccc(-c2cocn2)c1
",2.4807,0.644448190791,2.3407956273419033
"CC(=O)N[C@H](C)C(=O)N1CCOC(C)(C)C1
",0.1484,0.750525294513,2.8829108869270303
"O=C(NCCc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
",3.8443,0.810171866296,2.431919283249196
"Cc1nc2c(c(C)c1CCC(=O)NC1CCC(C)(C)CC1)c(=O)[nH]n2C
",2.89604,0.874598192369,2.845639456960953
"N#Cc1nccnc1Sc1nc(-c2cc(F)cc(F)c2)n[nH]1
",2.56278,0.796545796931,3.0064288516922515
"O=C(Cc1c([O-])c2ccccc2oc1=O)c1ccc2c(c1)OCCO2
",2.0632,0.539199999478,2.6440973900227966
"COc1cccc([C@@H](CNC(=O)c2cc[n+]([O-])cc2)[NH+]2CCCC2)c1
",0.4784,0.604690341978,4.008740845557539
"COc1cc(NC2CCN(C(=O)C[C@H](C)n3cccc3)CC2)cc(OC)c1
",3.5595,0.7890904647329999,2.9269547070830555
"O=c1oc(-c2ccccc2)nc2cc([N+](=O)[O-])ccc12
",2.7632,0.523556171277,1.9768186293995351
"Cn1nc2n(c1=O)CCN(c1ccc3c(Cl)ccnc3c1F)C2
",1.9427,0.686614373337,2.8948706605477987
"CC[NH2+][C@@H](c1cccc2cnccc12)[C@@H]1CSCCS1
",2.7078,0.937325756521,4.3695207139211405
"C[C@H](C(=O)NCc1ccc(Cl)cc1)n1nc(-c2ccccc2)ccc1=O
",3.4411,0.735143056463,2.390581209031668
"Cc1cc(F)cc(NC(=[NH2+])C2CCCC2)c1
",1.89382,0.584201693814,2.8147053984252537
"CC[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1nc(C)n[nH]1
",2.83222,0.75351626469,3.109101869392859
"CC[C@H]1CN(Cc2ccc(Oc3cnccn3)cc2)C[C@H](C)O1
",3.2682,0.8335831150740001,3.077244747935845
"CC(C)=C[C@](C)(O)c1cc(C)ccc1C
",3.4771400000000003,0.7151897916840001,3.0689793849895484
"CC(C)c1cc(=O)oc2cc(OCC(=O)NCCc3ccccc3)ccc12
",3.6541,0.63180358459,2.088952934864995
"Cc1cc(C(=O)N2CC[C@@]3(CCOC3)C2)oc1C
",2.1490400000000003,0.7682436454800001,3.6600586719030295
"COc1ccc(Cc2nc3ccccc3n2CC(=O)N2CCCCC2)cc1OC
",3.6568,0.6243147489540001,2.069106679762984
"O=C(COC(=O)c1cc2ccccc2oc1=O)c1cccs1
",2.8942,0.4169870036300001,2.086503576966976
"CCC[NH2+][C@]1(C(=O)[O-])CC[C@H](n2nc(C)c(CC)c2C)C1
",0.24944,0.836467480813,4.7410641431614176
"CCN(CC)C(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.4532,0.813308992001,3.119681684323842
"CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCC[C@@H](C)CC1
",1.0127,0.754945969055,5.171276925001728
"C[C@@H](NC(N)=[NH2+])c1cccc(Br)c1
",0.1735,0.525001549093,3.2072258978512616
"Cc1nc(=O)c2ccccc2n1C
",1.24192,0.609090886047,1.9531705192395956
"CCCCOc1c(C)c(C)nc2cc(C3CCOCC3)nn12
",3.4190400000000003,0.777963434753,2.817116763780163
"CCOc1cccc(C[NH2+]Cc2cc(C#N)ccc2F)c1
",2.35968,0.8862366275910001,2.978069774278323
"CC(=O)N(c1nc(COc2ccccc2C#N)cs1)c1c(C)cc(C)cc1C
",5.20364,0.57672541664,2.5204341718815986
"COc1cc(C)ccc1OC(=O)Cn1cnc2c(oc3ccccc32)c1=O
",3.0653200000000003,0.403924017902,2.2650544333664944
"O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
",0.171,0.367355640136,3.9118083244561963
"CC[NH+](CC)C(C)(C)[C@@H](O)Cc1cc(F)ccc1F
",1.5715,0.814429529177,3.893219091366953
"Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccco3)cc2)n1
",2.94384,0.6709049147339999,2.5816209355913884
"O=C(NCCCC(=O)N1CCc2ccccc21)c1cccc(F)c1Cl
",3.5784,0.808110433996,2.110079838560175
"C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1sccc1C(N)=O
",2.547,0.645268613658,2.7712947187969768
"CCc1ccc(Oc2ncnc(Oc3ccccc3)c2N)cc1
",4.2058,0.7341137440659999,2.0265402322160835
"COCc1cc(NC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)ncn1
",3.5937,0.8678673901289999,2.3597703018199887
"CC(C)N(C(=O)CCNC(=O)C1CCCCC1)C1CCC1
",2.8625,0.812506607633,2.1846452119441047
"CCc1cccc2sc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)nc12
",3.0423,0.666840000225,3.3271930551102127
"Cc1ccc([C@H](CCO)[NH2+]C2CCN(c3ncccn3)CC2)cc1
",1.44092,0.851084393583,3.622147743041245
"CNC(=O)COc1cccc(CC(=O)NC[C@H]2CCC(C)(C)c3ccccc32)c1
",3.3253,0.743368352052,2.8437145215212603
"Cc1n[nH]c2c1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)S[C@H](C)C(=O)N2
",5.11372,0.598308953404,3.4897929358129645
"C[NH2+]C[C@H]1CCCN(CC(C)(C)C(=O)OC)C1
",0.0908,0.715055757303,3.8739920607866716
"CC(C)C1CCC(C(=O)ON2C(=O)CCC2=O)CC1
",2.056,0.737454374076,2.5709175825777706
"C=CCn1ncc(CN2CC(=O)N(c3ccccc3C)C[C@H]2C)c1C
",2.9232400000000003,0.7804324675130001,3.1016659554476487
"Cc1c([C@H](C)NC(=O)N[C@@H](c2ccccn2)C(C)C)oc2ccccc12
",4.89372,0.657641389828,3.16457356607234
"Cc1ccc(CN(C)C(=O)CN(CC#N)c2ccccc2)o1
",2.5766,0.7670686098459999,2.413000776541596
"CC(C)C(=[NH2+])NC[C@H]1CN2CCC[C@@H]2CO1
",-0.7472,0.513981306302,4.091731751114018
"CC(C)CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1cccnc1)CC2
",1.2118,0.717712706772,3.0303922723867567
"CCCO[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)C1
",2.3639,0.8802666324789999,4.1330821761792444
"Cc1ccccc1-n1c(C)c(C)c2c(N)[n+](-c3nccs3)cnc21
",3.26616,0.562149157261,3.168720360551103
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccccc2c1=O
",2.8004,0.685238157849,2.092337722177456
"CCc1nn(C)cc1CNC(=O)CCc1nc(-c2ccc(F)c(C)c2)no1
",2.72902,0.686697304758,2.5380132088015848
"COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)nc23)c1
",4.76796,0.34607986206,2.635527245209909
"O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1
",2.2617,0.482784490534,2.0454327799668413
"C[C@@H](CO)NC(=O)Nc1ccc2c(c1)COC2
",1.2191,0.74752701406,2.7295686912214516
"CCc1nn(C)cc1CNC(=O)N1CCN(C(=O)C2CCCC2)CC1
",1.5265,0.906251896803,2.4243153748548654
"CCN[C@@H](c1ccc(OC(C)C)cc1)[C@@H]1CN(C)CCO1
",2.455,0.8726540951739999,3.195506426836708
"Cc1[nH+]c([C@H]2CCCCN2C(=O)c2cccnc2)nc2c1CCCN2Cc1cccc(F)c1
",4.05842,0.58422046472,3.5790503663174777
"C[C@]1(CO)CCC[C@@H]1NC(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",2.7408,0.7916091677570001,4.5123980213813235
"COc1cccc(NC(=O)Cn2cc(C(=O)Nc3ccc(F)cc3)c(=O)c3ccc(C)nc32)c1
",3.74362,0.443222492516,2.211832534730709
"Cc1cc(C)cc(C2(C(=O)OCC(=O)N3CCO[C@@H]4CCCC[C@@H]43)CCC2)c1
",3.43834,0.729735479755,3.3510163316260124
"CC(C)=NNC(=O)c1sc2cc(Cl)ccc2c1Cl
",4.3337,0.623447626575,2.3959319095083966
"Cc1ccc(C(=O)N2CCN([C@H](C)C(=O)Nc3cccc(C)c3C)CC2)cc1
",3.39686,0.868309787605,2.2811555859962223
"CCOC(=O)[C@H](C)c1nc2cc(C)ccc2n1C
",2.54832,0.7801799118070001,2.7198123744622933
"CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2C[C@@H](C)O[C@H](C)C2)CC1
",3.0805,0.603352112707,3.0292473806139624
"OCCc1cn(C2CC[NH+](Cc3ccc4occc4c3)CC2)nn1
",0.9791,0.743435762491,3.80169455913628
"O=C(Cc1c(F)cccc1Cl)N1CC[C@H]2[NH2+]CCC[C@]2(C(=O)[O-])C1
",-0.284,0.838571412113,4.403336171604155
"Cc1nc(CCC[NH+]2CC[S@@](=O)C(C)(C)C2)cs1
",0.80992,0.90356049084,5.122437163296064
"COc1cc(C)ccc1NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
",3.3783199999999995,0.8858814342299999,3.5913024636930237
"O=C(CN1CCOCC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",1.4535,0.8470202655519999,2.655065885743614
"[N-]=[N+]=[NH+]Cc1ccccc1[N+](=O)[O-]
",0.4857,0.244989520864,3.5406166730857485
"C[C@@H](CC(=O)NCc1cccc2c1OCCO2)NC(=O)C1CCCCC1
",2.5491,0.815784832974,2.719731329613788
"[NH3+]C[C@H]1CCCC[C@H]1Nc1nc2cc([N+](=O)[O-])ccc2o1
",1.9486,0.664384684042,3.761692280813241
"Cc1cc(C)c(O)c(NC(=O)[C@H]2CCC[C@@H]2[NH3+])c1
",1.35814,0.6995378906199999,3.642044541632013
"NC(=O)c1ccc(NC(=O)C[NH+]2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
",1.3873,0.508445027703,3.1449266253390813
"COCCc1nnc(S[C@H](C)c2ccccc2F)n1N
",2.1732,0.65560687608,2.8897823278492574
"c1ccc2c(c1)C[C@@H](CN1CCC[C@@H]1[C@@H]1CCC[NH2+]1)S2
",1.8936,0.922384768688,4.591711167999385
"NC(=O)C1CCN(C(=O)NCCOc2ccc(Br)cc2)CC1
",1.7348,0.780591089061,1.9691377492463111
"Cn1cc(C(=O)NNC(=O)c2cc3ccccc3o2)c2ccccc21
",2.9993,0.548012648409,2.1252589284843357
"Cc1ccc(C(=O)NNC(=O)NC[C@@H](CCO)c2ccccc2)s1
",2.16672,0.6057371043909999,2.783358273099422
"CC(C)c1ocnc1C[NH+](C)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.6262,0.918137409084,5.2849268503462055
"CCn1c(=O)c2cc(C(=O)NCc3ccc(F)cc3Cl)sc2c2ccccc21
",4.9586,0.491140296915,2.294868888382233
"CC(C)N(C[C@H]1CCCCO1)S(=O)(=O)c1cccc(F)c1
",2.7939,0.8340206807289999,2.695769768274605
"O=C(Nc1ccc(Br)cc1)C1C(c2ccccc2)=C1c1ccccc1
",5.6284,0.600335671772,1.9982185702124688
"CCCCn1c(=O)[nH]c(=O)c2c1nc(C[NH+]1CCC[C@H](C)C1)n2CCC
",0.9112,0.7801832983079999,4.312349540782561
"C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1sccc1C#N
",3.62578,0.7161688619709999,2.7520795302837247
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1cccc(-n2cccc2)c1
",2.7554,0.716366805396,2.4696352015070873
"FC(F)(Br)[C@@](F)(Cl)C[C@H]1CO1
",2.6676,0.5542019097909999,4.3336143812936845
"Cc1cc(NC(=O)COc2ccccc2)n(C(C)(C)C)n1
",2.96402,0.931224639421,2.039757148283627
"O=C([O-])c1ccc[nH+]c1N1CCC([NH+]2CCC[C@H](C(=O)NC3CC3)C2)CC1
",-1.5935,0.690073661062,5.292610136704607
"CC(C)[C@@H](C(=O)Nc1ccc(-c2nnn[n-]2)cc1)n1cnc2cc(F)c(F)cc21
",2.9595,0.55148571541,3.7765771856863637
"Cc1cc(N2CCN(C(=O)c3ccncc3Cl)CC2)n2ncnc2n1
",1.44352,0.697210400495,2.5242012361766424
"CC(C)(C)c1nnc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)s1
",2.5652,0.918309069673,2.921048372739346
"Cc1ccc2ncnc(NCc3cccc(CO)c3)c2c1
",3.04262,0.7617042060539999,1.984883721314894
"C[C@H]1Cc2ccccc2[C@@H]1[NH2+]C1CCN(C(=O)c2ccc(Cl)cc2)CC1
",3.4415,0.8650490913500001,3.64678568830627
"Cc1nc(C)c(CNCc2ccc(C[NH+]3CCC(C)CC3)cc2)s1
",2.8645400000000003,0.8373699521160001,3.469716416030153
"Cc1csc(N(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc2)n1
",3.50972,0.625316704239,3.4608332680858864
"Cc1cc(O[C@H]2CC[C@H]([NH3+])C2)c2ccccc2n1
",2.08502,0.881333169251,3.525720003532749
"COc1cccc(OCCN2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)c1
",1.6024,0.6499659690199999,2.8164416569808868
"O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NC[C@H](O)c1ccccc1
",2.9004,0.623686306892,2.699855355077947
"Cc1ccc(N2CC[C@H](C(=O)OC[C@H]3CCCCO3)C2=O)cc1
",2.46022,0.6318088909239999,3.00282304873952
"CC1(C)CCN(C(=O)c2csc(C#CCO)c2)C1
",1.964,0.791243127555,2.9429621952226834
"Cn1cnc(S(=O)(=O)N[C@@H]2CCc3cc(Cl)ccc32)c1
",2.0393,0.947602793471,2.964630679497608
"O=C(NCCC1=CCCCC1)N[C@@H](CO)c1ccccc1
",2.9097,0.698876543583,2.643786540027442
"C1CCC([NH2+][C@@H]2CCO[C@@]3(CCOC3)C2)CC1
",1.2206,0.7969556987980001,5.147187317665873
"Cc1ccc2[nH]c(SCC(=O)c3cc(C)n(-c4nccs4)c3C)nc2c1
",4.71036,0.383213734768,2.5607538137879846
"COC(=O)[C@@H](C)CN(C)C(=O)c1nccnc1N
",-0.0601,0.776211665523,2.9071886892189664
"COc1ccc([C@H](CNC(=O)c2ccc(C)cc2C)N2CCOCC2)cc1OC
",3.12394,0.766375150147,2.5361239023842987
"COc1cc(CN2CCN(Cc3cnc(C4CC4)s3)CC2)cc(OC)c1
",3.3555,0.730056802485,2.334343951002122
"CCOCC(=O)NNC(=O)c1cc(Cl)ccc1OC
",1.1461,0.806284940788,1.9036927305067657
"COc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCC4=c5ccccc5=[NH+][C@@H]43)c2=O)cc1
",-2.4243,0.475774816211,4.439094517806202
"COc1ccccc1CNc1nccn(-c2ccccc2)c1=O
",2.8532,0.781516744175,1.9471315066133297
"C[C@H]1C[NH2+]CCN1Cc1c(F)cccc1Cl
",1.2466,0.8386973633820001,3.876023853959998
"N#C/C(=C\c1ccc(F)c(F)c1)C(=O)Nc1cccc(Cl)c1Cl
",4.81728,0.607707268403,2.2040188938529544
"O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)[C@H](c1ccccc1)N1CCc2ccccc21
",2.7698,0.846518983466,3.4076098826801573
"CCN(CC)C(=O)[C@@H](C)Sc1nc(C)c(C)n1CC(C)C
",3.50494,0.706977317483,2.8724252927501297
"COc1ccc(C(=O)N(C)Cc2cccc(N)c2)cc1O
",2.2552,0.8471496313429999,1.9298998538539216
"Cc1ccc2c(c1)[C@H](NC(=O)Nc1ncnn1C)CO2
",1.3787200000000002,0.8750257880589999,3.1415646152986514
"CCOc1ccc(C(=O)NCc2ccc(Br)cc2F)cc1OCC
",4.3156,0.727278237325,1.8754041013493747
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)NC1CCCCC1
",0.489,0.7938922997750001,3.5671900863729866
"N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)F)cc1
",3.85098,0.8188760680030001,3.1057112015452626
"Cn1nc(C(=O)N2CCC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc2c1=O
",1.8833,0.674247725597,3.6593832748537567
"C[C@H]([NH3+])c1ccccc1OCCCc1ccccc1
",3.0011,0.784300447229,2.6176429235347847
"CC(=O)N(C)c1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2CO)c1
",2.3419,0.7973910144859999,2.9959223275856743
"C[C@H]1C[NH+]2CCC[C@@H]2CN1[C@@H]1CCCCC[C@@H]1C#N
",1.21028,0.729104211629,5.300394870629144
"Cc1cc(C)n(CCNC(=O)[C@@H]2CC(=O)N(CC(C)C)C2)c(=O)n1
",0.48084,0.836796489226,2.9039486559744656
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)c1csc(-c2cccs2)n1
",2.8547,0.90085481773,3.285008929159821
"Cc1n[nH]c(-c2ccccc2N[C@H]2CC[NH2+]C2)n1
",0.52772,0.7518531756260001,4.178989324197195
"O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(Cc2ccc(Cl)cc2)s1
",3.9892,0.560604996805,2.2655167949060893
"CCSc1cc(C(=O)NC[C@@](C)(O)C(C)C)ccn1
",2.3304,0.7871358979459999,3.1096271275660485
"COc1ccc([C@@H](C)COC(=O)c2cccc(C#N)c2)cc1
",3.5273800000000004,0.7733561083830001,2.3883559566420955
"CC(C)c1cc(Br)ccc1NC(=O)c1ccncc1F
",4.3589,0.866181188412,2.084145445741088
"COc1cccc2c1OC[C@H](NC(=O)C[C@H](O)c1cccc(F)c1)C2
",2.3777,0.8736178115459999,3.0765259528957416
"CCOC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCCC1)O3
",4.19592,0.7426728847249999,3.1441238839591508
"CCc1onc(C)c1NC(=O)C1(c2ccc(C)c(OC)c2)CC1
",3.53274,0.895234510201,2.6282298828639448
"CCC[C@@H]1C[C@@H]1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O
",1.0117,0.727509713903,3.544615754173721
"COc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(CS(C)(=O)=O)c3)sc2c1
",4.6965,0.377222582001,2.228985918220113
"C[C@@H](CCC(=O)Nc1ccccn1)C(=O)[O-]
",0.1863,0.788230166415,2.969265182631327
"Cc1ccc(O[C@@H](C)C(=O)NC(C)(C)C#N)c(Br)c1
",2.9432,0.917220889008,2.8059747836746443
"CC[C@H]1CCC[C@@](C#N)([C@]2(O)CCCc3ccccc32)C1
",4.32068,0.8415750223720001,3.8703851468862713
"CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1
",4.6485,0.600026671629,2.1493729586768002
"CC[C@H](CS)CS[C@@H]1CCC[C@H](C)C1
",4.2543,0.6633454145409999,3.9358311062290787
"CC(C)C[C@H]1CCCCCN1C(=O)NCc1[nH+]ccn1C
",2.3395,0.910953533078,3.9355555570620875
"CC(C)(C(=O)N1CCc2cc(F)ccc2C1)c1ccccc1F
",3.8273,0.7990501626019999,2.256136167204604
"C[C@@H](C[C@H](Br)Cc1ccccn1)C(C)(C)C
",4.4599,0.711618140346,3.297830141096129
"Cc1cnc(Cl)nc1NCC[NH+](C)C(C)C
",0.77342,0.763795083905,4.218076948772163
"Cc1cccc(NC(=S)NC(=O)c2cccs2)n1
",2.57832,0.826488501284,2.158257054951191
"CC(C)[C@H](NC(=O)CCc1nncn1-c1ccccc1)C(N)=O
",0.826,0.802000819454,2.7280026996624236
"C[C@@H](NC(=O)CN(C)OCc1ccccc1)c1ccco1
",2.5204,0.794268825255,2.8476366913515285
"CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(F)c1F
",3.6874,0.7684733442399999,2.5448140535384027
"CC(C)[C@H]([NH2+]CC(C)(C)S(C)(=O)=O)c1cccs1
",1.8318,0.8746784669059999,4.157335518187868
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)Cc1cccc(F)c1F
",0.8888,0.8938493381479999,4.42609591611704
"c1cc2c(c([C@@H]3CCC[NH+]3Cc3cnc(N4CCOCC4)nc3)c1)OCCO2
",1.0044,0.862253381363,4.215367743505273
"CC1=CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)[O-])[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@H]2O
",0.6970000000000001,0.488587491055,5.485650614412659
"Cc1ccc([C@@H](O)CN(C)CC(F)F)c(C)c1
",2.5337400000000003,0.857251209954,2.903095806606069
"CCOC(=O)C[C@H](C)Sc1cccc2ccccc12
",4.2736,0.576726739797,2.5022648349566983
"NC(=O)C1(NC(=O)c2cc(Br)c[nH]2)CCCC1
",1.3051,0.7943536671539999,2.7017035703839265
"CCC[NH+]1CCC(NC(=O)N[C@@H](CO)c2cccc(OC)c2)CC1
",0.4851,0.597180852036,3.8590252414252126
"Cc1nn(C)cc1C(=O)N1CC(C(=O)N(C)CCc2ccccn2)C1
",0.8966200000000001,0.822240907605,2.508182339855571
"CCN(C[C@H](C)C(N)=S)C(=O)[C@H]1CSc2ccccc21
",2.6466,0.8465837829269999,3.5044655047235564
"CC(C)[C@H](CNC(=O)c1ccc(OC(F)F)cc1)N1CC[NH+](C)CC1
",0.8727,0.774057739618,3.685443939203024
"O=C(N/N=C/c1cccs1)c1sccc1-n1cccc1
",3.3642,0.571628088393,2.597955691088961
"O=C(/C=C/c1cccc(F)c1)NNC(=O)c1ccccc1Cl
",2.9535,0.668692093863,1.9320769552016444
"C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O
",4.5174,0.583024971313,2.435604576185021
"CCCCNC(=O)C1CC[NH+](Cc2ccccn2)CC1
",0.7928,0.7671886032430001,3.3671364850466103
"C/C(=N\NC(=O)[C@H]1C=C(C2CC2)N=N1)c1ccc2c3c(cccc13)CC2
",3.9069,0.641200793457,3.6822771757676365
"Cn1ccc(C[NH2+]Cc2cc(F)cc(F)c2)n1
",0.9619,0.857878377765,3.4790685049174783
"COC(=O)c1n[nH]c2ccc(NC(=O)N[C@@H](C)c3cnn(C)c3)cc12
",1.9657,0.63068870214,2.880978043359738
"CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@H]1CC(=O)N(C)CCC#N
",3.3373800000000005,0.764434065484,3.179267151789295
"Cn1cc([C@H](OC(=O)C2CC2)C(F)(F)F)c2ccccc21
",3.7349,0.7850556436339999,2.959982318881893
"C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1nc(-c2cccs2)no1
",5.2863,0.6267361349989999,2.8617237545499545
"O=C(NCc1cccs1)c1ccc2ccccc2n1
",3.2263,0.7797807645899999,1.8606555369311124
"Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC(=O)Nc1ccccc1Br
",3.45162,0.635390539533,2.3149044233764844
"CC1(C)CCC[NH+](CC[C@@H]2CCC[C@]2([NH3+])C(=O)[O-])CC1
",-0.9978,0.7297679052770001,5.894604454712673
"Cn1ccc(CN(CC#N)C2CCCC2)c1
",2.29328,0.725971342581,2.7612759000974965
"CC(C)N(C(=O)C[NH+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1)C1CCCC1
",1.0893,0.750053140457,3.900783754240335
"COc1ccc([C@@H](Cl)Cc2cccc(F)c2F)c(OC)c1
",4.5046,0.7235378965970001,2.597368972518637
"COCCOc1cccc(/C([O-])=N/c2nc(-c3cccs3)n[nH]2)c1
",1.997,0.404120139245,3.0384433534405675
"CC[NH+](Cc1ccnc2ccccc12)CC1CC[NH2+]CC1
",0.613,0.844738729437,4.700029569763439
"C[C@H]1CCC[C@@H](S[C@H](F)C(=O)[O-])C1
",1.3438,0.705468130398,4.3854208369024885
"COc1cc(OC)cc([C@@H](N[C@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1
",2.8307,0.688975217065,4.077611059466056
"C[C@@H]1CCN(C(=O)[C@@H]2CCCN2c2ncnc3sccc23)C[C@@H]1O
",1.8894,0.904789827076,3.6027185444909424
"CC(C)Oc1cccc([C@@H](O)c2ccc(Cl)c(F)c2)c1
",4.348,0.870195569859,2.457821663513595
"Cc1nnc2ccc(Oc3cncc(Br)c3)nn12
",2.38252,0.7274681678399999,2.6030281478854054
"Cc1cncc(NC(=O)COCC2CC2)c1
",1.75512,0.8282767297239999,2.1475700138098706
"Cc1nnc(C[NH+]2CCCC[C@H]2[C@@H]2CCCCC2=O)n1C
",0.8202200000000001,0.91129433488,4.699402839193964
"CCCc1cc(NC(=O)N[C@@H](C)c2cn(-c3ccccc3)nn2)n(C)n1
",2.8360000000000003,0.707965701231,3.0348165520670114
"Cc1ccc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2O)c1
",2.06014,0.7715938569840001,2.1236414459668516
"CNc1cc[nH+]c(CN2CCC(C)(C)C2)c1
",1.7743,0.847171606224,3.9073669368867936
"C#CCNC(=O)c1ccccc1NC(=O)Cn1ncc(=O)c2ccccc21
",1.3982,0.6798829408020001,2.285843444355504
"CC[C@H](CSC)NC(=O)Nc1c(C)n[nH]c1C
",2.2896400000000003,0.7580920296729999,3.178903097575967
"Cc1ccsc1C(=O)NNC(=O)c1ccc(Cl)cc1O
",2.49032,0.7449470059309999,2.1409373338529765
"Cn1c(Cl)cnc1CSCCOc1ccc(CC#N)cc1
",3.4517800000000003,0.717295318844,2.583952851201401
"O=C(CSc1ccccc1)NNc1cccc(F)c1F
",3.2002,0.647232299863,2.022863163812492
"COCCNc1cc(-c2ccnc(N)n2)c2cc[nH]c2n1
",1.6604,0.6209304103850001,2.6568352976074525
"COc1ccc(CC[C@H]([NH3+])C2(N(C)C)CCCCC2)cc1
",2.5028,0.8735296272799998,3.3204718543241487
"Cc1cccc(N[C@@H](C)C(=O)NCc2cccs2)c1C
",3.4817400000000003,0.8646291409990001,2.448530130047059
"CCCc1cc(NC(=O)NCC2(CS(C)(=O)=O)CC2)n(C)n1
",1.3189,0.7980590833600001,2.9475859386730665
"CCCNC(=O)c1cccc(C(=O)N[C@H](c2ccccn2)C(C)C)c1
",3.3485,0.7973863954520001,2.487450570832264
"O=C(NCC[NH+]1CCCCC1)Nc1ccc(F)cc1
",1.016,0.7587415179960001,3.3126229295385037
"CCC[C@@]1(Cc2ccc(F)cc2)CCC[NH2+]1
",2.2643,0.806229766094,3.9230759609834087
"O=C(C1CCC(Nc2ccc(OC(F)F)cn2)CC1)N1CCSCC1
",3.2291,0.847801871207,2.596632005407411
"Cn1nc(CC(=O)NCCn2ccc3ccccc32)c2ccccc2c1=O
",2.2471,0.594842829409,2.24468099142382
"CCC[NH2+][C@@H](C(C)C)[C@H](C)Cc1ccccc1
",2.8632,0.741312700791,3.8176328363296466
"CC[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)N[C@@H]1CCCCC1(C)C
",1.5682,0.86597477769,4.289174458627161
"C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1
",4.1448,0.61748295709,3.342085183521452
"CC[C@H]([NH2+]Cc1cccc2cccnc12)c1ccc(C)cc1
",3.75792,0.739519852094,3.3224610434907307
"Cc1ccccc1COC1CCN(C(=O)Nc2cn(C)c(=O)cc2C)CC1
",3.21524,0.886266641672,2.4111496460485484
"CC[NH2+][C@H](c1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
",1.1012,0.914325472488,4.5537002667715445
"[S-]c1nnc2c(Cl)cc(Cl)cn12
",1.9419,0.637618936487,3.5142156872819625
"CNC(=O)c1ccccc1[N-]S(=O)(=O)CC(C)C
",2.0372,0.892313341311,3.290625041376529
"Cc1csc(NC(=O)CN2CC[NH+](CCc3cccs3)CC2)n1
",0.8947200000000001,0.825210987583,3.4827815640186106
"COc1ccc(/C=C(/C)CBr)cc1Br
",4.2559,0.7258625939929999,2.3150587233439595
"C[NH2+][C@H](c1ccc(OC(C)C)cc1)c1ncc[nH]1
",1.4795,0.847552092007,3.64704790867598
"CCc1cccc(C)c1NC(=O)NCc1cccc(OC)c1OC
",3.89632,0.817656953349,1.950377924541108
"Cc1ccc(C(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)cc1C
",3.83044,0.8724782996179999,2.5225729419822414
"O=C(NC[C@@H](O)COc1cccc(C(F)(F)F)c1)C1CCCCC1
",3.1416,0.821440563005,2.506549192934637
"CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C)cs1
",2.24752,0.8363789845909999,3.033873316219024
"CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)[C@@H]1CCCO1
",2.1247,0.8473118700679999,2.9198502417356287
"C[C@H]([NH2+]C[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)C1CCCC1
",0.3468,0.712954107413,5.138904661267398
"Cc1oc(C)c(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1C
",5.29036,0.621105515566,2.625152223209815
"Cc1ccc(C(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc1C
",4.26544,0.580269979327,2.1332110279251992
"CCS(=O)(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)C(=O)CC2
",2.89012,0.7196724104610001,3.2185880926685386
"CC[C@H](C)NC(=O)N[C@H](C)CC(C)(C)OC
",2.2877,0.736589392005,3.155319368374806
"Cc1c(C(=O)NC(C2CC2)C2CC2)sc2nc(C(F)(F)F)ccc12
",4.541919999999998,0.837216905217,2.685681088013686
"CCOc1ccccc1NC(=O)C[NH+]1CCC(NC(=O)Nc2ccccc2)CC1
",1.8928,0.5793659617710001,2.9548451413014436
"Cc1cccc(C)c1NC(=O)c1cccc2c(Cl)cccc12
",5.3623400000000006,0.655488351551,1.74843452343986
"c1csc(-c2nc(CSc3nncc4ccccc34)no2)c1
",4.0336,0.5084719993469999,2.540108671872071
"Cc1cccc2c1NS(=O)(=O)c1ccc(Cl)cc1-2
",3.42962,0.7863718126100001,2.535893579838069
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1
",3.3834,0.765627349506,2.3286281104428177
"CC1CC[NH+]([C@@H](C)CNC(=O)c2ccccc2Cn2cncn2)CC1
",0.7595,0.828260193575,3.8543081532498467
"C/C(=N/OC(=O)c1ccco1)c1cnccn1
",1.6506,0.459468097962,2.6108361265815296
"Cc1c(O)ccc2c(CNc3ccc(NC(=O)C4CC4)cc3)cc(=O)oc12
",3.76762,0.5819028925649999,2.2097536946315444
"CN(C)[C@@H](C(=O)Nc1cccc(-n2cnnc2)c1)c1c(F)cccc1F
",2.7869,0.758114233043,2.9810824023219027
"CCO[C@@H]1C[C@H](N(C)C(=O)NCc2nnc3n2CCC3)C12CCCC2
",2.1035,0.888853086814,4.26328950593861
"CC(C)Cc1noc(CS(=O)(=O)[C@@H](C)c2ccccc2F)n1
",3.0832,0.8054388425769999,3.0392564281061154
"Cc1ccc(-c2nc(CSc3nc(C4CCCC4)n[nH]3)co2)cc1
",4.71802,0.65066568328,2.613031503881676
"C[C@H]1CN(C(=O)CCSc2ccccc2)C(C)(C)CO1
",3.1947,0.786690530655,2.998022163014093
"C[NH2+]C1C[C@@H]2CC[C@H](C1)[NH+]2[C@H]1CCCCC1(C)C
",0.7267,0.7352744596080001,6.801599980569344
"C[C@@H]1C[C@@H]1[C@H](NC(=O)N1CCN(c2ncccc2F)CC1)c1ccccc1
",3.4496,0.880197930135,3.2230755602201957
"COCc1cc(Cl)nc(NCc2ccc(F)c(Cl)c2)n1
",3.681,0.8316171290909999,2.3092234876991298
"CC(C)[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCOCC1
",2.7103,0.8486759910580001,2.6071215094621087
"CNc1cccc(C(=O)N[C@@H]2CCCC2(C)C)n1
",2.4318,0.862081366516,3.0020464969112743
"Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1C(=O)[O-]
",0.55432,0.903862765978,2.39772306811871
"O=C(NC1(C(=O)[O-])CCCCC1)c1nc(C2CC2)n[nH]1
",-0.1353,0.820762975046,3.229671289896933
"CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1nc3ncccn3n1)C2
",4.4395,0.368900167084,2.8829117078076316
"NC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1
",2.5986,0.774491236308,1.6825570493761075
"CC[C@H]1CCC(=O)[C@@H]([C@@H]2CC[C@H](C)[C@H](C)C2)C1
",4.4541,0.661916606256,3.8060612754977785
"CC(C)[C@@H](O)C(C)(C)C[NH2+]C1CC[NH+]([C@@H]2CCCC[C@@H]2C)CC1
",1.2189,0.68300769978,5.575189870856507
"CC(C)NC(=O)c1ccc(-c2ccsc2)nc1
",2.9483,0.89596406412,2.0742579279944025
"C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1Cc1cccnc1
",2.9113,0.835448541486,3.0219158637216745
"CC(C)CNC(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2cc3ccccc3o2)C1
",3.6876,0.818611271989,2.9703760392231424
"Cc1cc(C)c(NC(=O)[C@H](C)N(C)OCc2ccccc2)c(Cl)c1
",4.34744,0.757449402099,2.8048981126716144
"CC[C@H]([NH2+]CCc1ccc(F)cc1C)c1ccc(O)cc1
",3.09692,0.831244209251,3.507798581833927
"Cn1cc[nH+]c1C[C@H]1CCCC(=O)C1
",1.141,0.702370644659,4.530233271996113
"CCCCC[NH+]1CCCC[C@@H]1c1nc(-c2ccccc2)no1
",3.0367,0.8246429653280001,4.021001780881439
"Cn1cccc1C(=O)N1CCC(c2[nH]ncc2Cc2ccccc2)CC1
",3.3588,0.771125913505,2.4178626878442278
"O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1
",2.4071,0.532620445108,2.172309591748988
"COc1ccccc1[C@@H](CNc1ccc(Cl)cn1)[NH+](C)C
",2.0413,0.861704256532,3.45819884259012
"N#Cc1ccc(NC(=O)c2ccccc2OCc2cscn2)cc1Cl
",4.49948,0.6867214477019999,2.2042146977151056
"Cc1ccccc1[C@H](C[NH3+])Cc1ccc(Br)cc1
",3.32572,0.8810885218000001,2.9127483611646667
"CCN(C(=O)Nc1ccc(OC)c(F)c1)[C@H](C)c1cccc(OC)c1
",4.4579,0.803814198316,2.4715917652899813
"O=C(Nc1ccc(O)c(C(=O)Nc2ccc(F)cc2F)c1)OCC(F)(F)F
",4.0335,0.523792567619,2.1758475635240053
"Cc1cccc(C)c1NC(=O)CNC(=O)Nc1cccc(Cl)c1F
",3.85614,0.759173311565,1.9606628739200875
"COc1ccc([C@@H]2CCC[NH+]2Cc2ncc(-c3ccccc3)o2)cc1OC
",3.2788,0.7160597041769999,3.8530991110214288
"Cc1ccc(C)c([C@@H](O)C2([NH+]3CCCC3)CCCC2)c1
",2.3283400000000003,0.8697031987010001,4.320625344043589
"CC(C)(CC(=O)[O-])NC(=O)c1nc(C(C)(C)C)n[nH]1
",-0.2494,0.807630270718,3.4530536531006564
"COCCOC(=O)NC(C(F)(F)F)C(F)(F)F
",1.8522,0.629665473083,2.8304340237010224
"COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)Nc3ccccc3F)c3ccccc3C(=O)N1CC2
",4.3184,0.621430001457,3.0532084455500565
"COc1ccc(N2C[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1
",3.5208,0.77385771912,2.5699320950046847
"O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)c1ccco1
",3.6274,0.552038807185,2.061398021381324
"[NH3+][C@@]1(C(=O)[O-])CC[NH+](Cc2ccc(OCC(=O)N3CCCCC3)cc2)C1
",-2.4029,0.623284503441,4.434592598909181
"O=S(=O)(Cc1c(F)cccc1Cl)N1CCc2[nH]cnc2C1
",2.0903,0.941236420348,2.7763351458558976
"COc1ccc(CNC(=O)C[NH+]2CCC(O)(C(F)(F)F)CC2)cc1
",0.2835,0.734135818142,3.4679048319620467
"CNC(=O)c1c(NC(=O)c2ccccc2Oc2ccccc2)sc(C)c1C
",4.76914,0.640418750136,2.0435870954412607
"COCCNC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
",3.7312,0.6818434939820001,1.87796066849622
"CCOc1ccc(NC(=O)[C@@H]2C=C[C@@H]([NH3+])C2)c(C)c1
",1.51882,0.814643831344,3.6489788085500003
"C#CC[C@@H](OC(=O)CCc1c[nH]c2ccccc12)C1CC1
",3.4456,0.636973527017,3.0272028451976825
"Cc1cc([NH+](C)C[C@H]2C[C@@H]2C)cc(C(=O)[O-])c1N
",-0.25708000000000003,0.7460239237190001,5.225905364884642
"C[C@H](OC(=O)Cc1ccc2ccccc2c1)c1ccccn1
",4.0817,0.654581158334,2.4528922934907307
"C[C@H]1C[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CN1c1ccccc1
",3.6454,0.649948118787,2.865127918535736
"Cc1ccc(NC(=O)c2cccc3c2N[C@H](c2ccc(O)cc2)[C@@H]2CC=C[C@@H]32)cc1C
",6.08784,0.455334979748,3.322656431439386
"O=C(Nc1nc(-c2cccs2)cs1)c1ccc([N+](=O)[O-])cc1F
",4.1712,0.543634626788,2.1937333824412875
"Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(C)n(C)c4ccccc34)C2=O)cc1
",4.47014,0.606120811273,2.263498208562366
"CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc2c1
",3.816,0.474121148645,3.1204559317801217
"COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCCCC4)C3=O)c2C)cc1
",4.32034,0.534815127759,2.827166351776833
"C[C@@H]1CC(C(=O)NCc2nc(-c3cccs3)n[nH]2)C[C@@H](C)O1
",2.353,0.906909848346,3.4361857538315643
"COCCn1nc(C)c(CNC(=O)N[C@@H]2CCC[C@H]2C(N)=O)c1C
",0.59954,0.688923748387,3.2331538419934667
"CCn1c(Cn2cccn2)nnc1C1CCN(C(=O)CNC(N)=O)CC1
",-0.0829,0.7680083210349999,2.67516420879838
"CC(C)c1nc(C(=O)NCC[C@@H](C)O)n[nH]1
",0.4288,0.6930408670739999,3.211648326231913
"O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2ccccc2s1
",3.6242,0.683263545967,2.740286316867609
"CCOC(=O)COc1cc(C)[nH+]c2c(C)cccc12
",2.21264,0.794059866046,3.1276965487494817
"Cc1ccc(S(=O)(=O)NCC/[NH+]=C/c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
",0.10992,0.306471937556,3.114470496250976
"Cc1cccc(C[NH+]2C[C@@H](N(C)C)[C@H](C(C)C)C2)n1
",0.99092,0.8857425376129999,4.655054493647258
"Cc1nc(N2CCCCC2)c2c([nH+]1)CC[NH+](CCS(=O)(=O)c1ccccc1)C2
",0.60932,0.8105644500470001,4.3740901027615084
"O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1cccc(F)c1
",3.5268,0.6727360366640001,2.2190360832955096
"COc1ccc(C2=NN(C(=O)CN(C)C(=O)C3CCCC3)[C@H](c3ccccc3F)C2)c(OC)c1
",4.1692,0.5890402965179999,2.957411567188529
"COc1cc(CN2CCC(n3cncn3)CC2)c([N+](=O)[O-])cc1OC
",2.0406,0.5853415650770001,2.4493359599036197
"CC(C)Oc1ccc(S(=O)(=O)/N=C(\[O-])CCc2ccc(F)cc2)cc1
",2.6932,0.55646398698,2.510799062263599
"C[C@H](Sc1nnc2ccccn12)C(=O)N(C)Cc1ccccc1
",2.8685,0.6714564686319999,2.5710973893477385
"C[C@@H](O)CC(=O)N/N=C1\C(=O)N(CC[NH+]2CCCCC2)c2ccccc21
",-0.3068,0.6308347464190001,4.0432300655805244
"Cn1nc(NC(=O)c2ccccc2)c2c1NC(=O)C[C@H]2c1ccco1
",2.7395,0.765515089465,3.138221614788308
"Clc1cccc2ccc(-c3ncc[nH]3)nc12
",3.2783,0.684153823213,2.3274329270668264
"COCCCNC(=O)c1nnc(-c2ccccc2)o1
",1.5029,0.804966520681,1.9972332791888547
"O[C@@H](CSc1nnc(C2CC2)n1Cc1ccco1)c1cccc(F)c1
",3.7616,0.63174801072,2.882356230172924
"[NH3+][C@@H]1C=C[C@@H](C(=O)Nc2ccccc2N2CCOCC2)C1
",0.6483,0.8169478111149999,3.633270527975913
"COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1
",4.57592,0.691235321675,2.8426535561586608
"Cc1sc2nc(C[NH+](CCCCO)C3CC3)nc(N)c2c1C
",1.21014,0.6782372512389999,4.220955557992622
"Cc1ccc(-n2ncc(C(=O)[C@H]3CCN(C(=O)C4CCC4)C3)c2N)cc1
",2.59422,0.8554755132199999,2.7293081135969293
"O=C(Nc1cccc([N+](=O)[O-])c1)c1sc2c([N+](=O)[O-])cccc2c1Cl
",4.6234,0.5022548032859999,2.2966211358421944
"O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cccc(-c2ccc(CO)o2)c1
",5.3508,0.424125197669,2.2512533378108177
"CNC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1cccc(N)c1C
",-0.8350799999999999,0.555155877278,3.9528906531600274
"O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](Cc2nc([O-])c3ccc(Cl)cc3n2)CC1
",1.2087,0.592210815779,3.670416703885202
"CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1
",1.9821,0.8194453326629999,3.37066315208636
"COc1ccccc1C(=O)N/N=C/c1cccc(Cl)c1
",3.1125,0.6851291461390001,1.764685835877266
"CCC(=O)N1CCC[C@H](C(=O)Oc2ccccc2Cc2ccccc2)C1
",3.8314,0.588507563256,2.4563073296137894
"O=C(N[C@H]1CCCOc2c1ccc1ccccc21)c1ncncc1Cl
",3.9269,0.732415593073,2.886927120583884
"Cc1ccc(-c2cnn([C@H](C)C(=O)N3CCc4ccccc43)c(=O)n2)cc1
",2.76402,0.7161806030300001,2.812508153636502
"CC(C)(C)c1ccccc1NC(=O)N1CCS(=O)(=O)[C@H]2CCCC[C@H]21
",3.5576,0.808568441424,3.4776472209724303
"Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1
",4.10382,0.6617465444389999,3.1990931332142374
"CN1C(=O)C(=C/C=C/Nc2ccccc2)C(=O)N(C)C1=O
",1.589,0.6820955065819999,2.581533275604583
"O=C1/C(=C/c2ccc(I)o2)SC(=S)N1c1ccccc1
",4.29,0.400884073898,2.38888259701087
"[NH-]C1=NC2=NC=N[C@H]2C(N2CCC(n3cc(-c4cccnc4)nn3)CC2)=[NH+]1
",-0.3131,0.814782362421,4.469448455834304
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1
",4.22116,0.7931605472130001,2.1249318523549707
"Cc1ccc(C(=O)NCc2nc3ccccc3n2C)cc1NC(=O)c1ccco1
",3.65702,0.531506957368,2.0994667750893434
"Clc1ccc(C[NH+]2CCC(c3nc(-c4ccnnc4)no3)CC2)s1
",2.204,0.772377576382,3.8347615147159124
"Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccn3cncc23)c1
",3.62252,0.507466190625,2.708386652729168
"O=C(Nc1cc(F)ccc1-n1cccn1)N1CC[C@](O)(C(F)(F)F)C1
",2.5424,0.8094312434100001,3.1489195244873063
"C[C@H](Cc1ccc2c(c1)OCO2)c1nc2cnccn2c1NC1CCCC1
",4.1587,0.7080534976389999,3.2070374942958413
"COc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccc(Cl)cc3)nc12
",4.7841,0.588508234499,2.6558751866035326
"CCCOc1cccc(C[NH+]2CCC(NC(N)=O)CC2)c1
",0.691,0.734635752508,3.4645197742783225
"Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)co2)c(C)c1
",3.4649400000000004,0.6293244451259999,2.2039968955712723
"COC(=O)[C@@H]1CN(C(=O)C[NH+](C)Cc2ccc(C)cc2C)c2ccccc2O1
",1.28534,0.799796684456,3.85401153048752
"Cc1ccoc1[C@@H](C)[NH2+][C@H](C)c1cccc([N-]S(C)(=O)=O)c1
",2.9384200000000003,0.879831830676,4.9494666329524435
"O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCOCC1)OCO3
",1.8523,0.480137979171,3.1102558556500663
"CCOC[C@@H]1CCCN1C(=O)CN1C(=O)CSc2cc(C)ccc21
",2.46122,0.819684974915,2.9586261464025903
"CCCc1cc(C(=O)N2CCC(c3cc(C(F)(F)F)n4nc(C)cc4n3)CC2)[nH]n1
",3.75192,0.676970402831,2.9395152415294015
"CCCCN(C(=O)c1cccc(N2CCCC2=O)c1)[C@@H]1CCS(=O)(=O)C1
",2.2428,0.762637229164,2.8103801894662648
"CC(=O)Nc1ccc(/C=C2/N=C(c3ccc(Br)s3)OC2=O)cc1
",3.8135,0.619582696725,2.4224377611395145
"O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCCC1
",4.1894,0.341652919344,2.418639019475592
"COC(=O)C1=C(C)C(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)=N[C@H]1C
",2.4874,0.674866300039,3.3009114065368657
"CCn1cc[nH+]c1C[C@H](O)c1cc(Cl)c2c(c1)OCO2
",1.9803,0.943162036959,4.078784048497031
"Cc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=C1/N=C([S-])NC1=O
",2.37122,0.582941871002,4.183245934080975
"C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)Cc1ccc(Br)s1
",2.7286,0.884574126326,3.0992863943496847
"CSC1(CNC(=O)N[C@H](C)C(C)(C)C[NH+](C)C)CCOCC1
",0.757,0.655866295097,4.6145588922521386
"C[C@H]1[NH2+]CCC[C@@H]1C(=O)N1CCC[C@H]([NH+](C)C)C1
",-1.5162,0.6551392931800001,5.517186490907554
"COc1ncc(NC(=O)Nc2cc(C)ccc2OC)cn1
",2.4462200000000003,0.901875451498,2.0598600480723253
"CC(C)c1ocnc1CS(=O)(=O)CCc1cccs1
",3.017,0.813533549299,3.0099885661660264
"CCCn1nnnc1C[S@@](=O)[C@H](C)C(=O)Nc1ccc(F)cc1F
",1.6372,0.8204369171699999,3.4044811147207383
"CSc1ccc(CNC(=O)COc2ncnc3onc(-c4ccc(C)c(C)c4)c23)cc1
",4.31874,0.415322499015,2.518889701873789
"COc1ccccc1[C@H](C)NC(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1
",4.8601,0.740605913849,2.7351105558983733
"CCC(CC)[C@@H]1CCN(C(=O)c2oc(C)nc2C)C1
",3.18974,0.826365863258,3.329925387224941
"CN(CC(=O)N1CCCC1)c1ncnc2sc3c(c12)CCCCC3
",3.0188,0.794634945098,2.4893582984955143
"CN(C)c1nccc(O[C@H]2CC[C@H]([NH3+])C2)n1
",0.0844,0.809452503653,4.168331751114017
"CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)c1
",3.6214,0.539146531844,2.3923604092756
"Cc1nc(-c2cccc(NC(=O)C(=O)NC[C@@H]3CC=CCC3)c2)oc1C
",3.36944,0.639426068006,2.9286090676595258
"CC(C)(C)[C@H](NC(=O)CCc1nncn1-c1ccccc1)c1ccccc1
",4.1035,0.690967677365,2.739166695095042
"CC(=O)CSc1nnc(NCc2ccccc2)s1
",2.8313,0.818350355211,2.0492139467019737
"CCc1ocnc1C(=O)N1Cc2ccccc2N(C)C[C@@H]1C
",2.7177,0.8512198285870001,3.1834445422500366
"O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)N[C@H]1[C@H]2CCO[C@@H]2C12CCC2
",3.3273,0.633183320709,4.227047872086786
"COc1ccccc1CNC(=O)NCc1ccc(OC(C)C)nc1
",2.8768,0.812750581001,2.0210595008225987
"CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC#N)CC#N)c1nc(C#N)c(C#N)nc12
",1.42482,0.750452815748,5.0133702794389405
"CCn1cc2c(n1)[C@@H](C[NH3+])CN(C(=O)OC(C)(C)C)C2
",0.9792,0.890302514182,3.877970148362079
"CO[C@@]1(C)C[C@@H]([NH+](C)CC(=O)N2CCCCC2)C1(C)C
",0.7172,0.838919623486,4.572975783384002
"Cc1noc(C[NH+](CCC(F)(F)F)C2CCCCC2)n1
",2.04802,0.907180284972,4.317343042134971
"CC(C)c1cc(C(=O)N2CCCC[C@@H]2C)c2cnn(C(C)C)c2n1
",4.1502,0.817440930705,2.9122079028814056
"Cc1nc(C)c(C(=O)N2C[C@H](C)O[C@@H](c3ccc(F)cc3)C2)o1
",3.03274,0.844410568399,3.2369081448933663
"Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(N3CCCC3=O)c2)nc1
",3.63612,0.8103326690360001,2.631353006987659
"C[C@H](NC(=O)C1CCCC1)C(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1
",2.6205,0.5603498561829999,2.771551811744743
"CCOc1c(Cl)cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1OC
",4.4958,0.6854372076440001,2.7187917181125023
"O=C(NCc1ccco1)C(=O)Nc1ccc2c(c1)CCO2
",1.4694,0.8455538607690001,2.1304590050475536
"Cc1sc2nc(S[C@H](C(=O)NC3CC3)c3ccc(F)cc3)nc(N)c2c1C
",4.14144,0.4761261417180001,2.931934263526612
"N#Cc1ccccc1Oc1ccc(NC(=O)C(=O)NCc2ccccc2F)cc1
",3.744580000000001,0.631671489416,2.0345650141996323
"O=S(=O)(CCC1CC1)NC1CCN(c2cccc(F)c2)CC1
",2.514,0.872550900933,2.2567938286507765
"CC(C)N(CC(N)=O)C(=O)C1[C@H]2CCCC[C@@H]12
",1.1449,0.808231664549,3.511447974515395
"C[NH+](CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccccn1
",-1.6245,0.633760900259,4.930801239209388
"CCN(CC)C(=O)[C@@H]1CCCN1C(=O)N[C@H](c1ccccc1)C1CC1
",3.1801,0.8499056992440001,2.972870775678592
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@@H]2C)c(Br)c1
",1.86102,0.631073175112,3.7813443646053924
"CN(C(=O)[C@H]1CSCN1C(=O)C1[C@H]2CCCC[C@@H]12)C1CC1
",1.9449,0.804461084086,3.9178127789782615
"CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1S(=O)(=O)c1cc(OC)c(C)cc1C
",-0.17836,0.788513293818,3.677326656678781
"Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C
",2.6513400000000003,0.653891331816,2.6276512847307085
"Cc1cc(C(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(C)o1
",1.68474,0.857461961318,3.306379730217813
"C#CCN1C(=O)/C(=N\NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c2ccccc21
",3.4929,0.497025545915,3.1001447140597116
"[NH3+]C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21
",0.6579,0.8662904648720001,3.3596205377276007
"CC(C)CN(c1ccc([C@@H](C)O)c(Cl)c1)C1CCCC1
",4.7983,0.806290969577,2.8557148103667416
"C[C@@H]1Cc2cc([C@@H]([NH3+])c3ccc(Cl)cc3F)ccc2O1
",3.1338,0.894849771707,3.544970225003277
"O=C(CSc1cccs1)Nc1ccc(C(=O)NC2CC2)cc1
",3.3711,0.7822240304170001,1.975554126417528
"C[NH2+]Cc1ccc(-c2cc(Cl)ccc2Cl)s1
",3.4151,0.8642393303460001,3.1444961676560244
"O=C1S/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
",4.8501,0.392568955179,2.2057803718354894
"CCN([C@H](C)c1cc2ccccc2o1)S(=O)(=O)c1ccc(Cl)nc1
",4.253,0.608922507632,2.9279475855867587
"CC1(C)COP(=S)(O[C@H]2CO[C@@H]3[C@H](OP4(=S)OCC(C)(C)CO4)CO[C@@H]23)OC1
",3.1494,0.559797176913,5.45784885244153
"c1cc(N2CC[NH+](CC3CC3)CC2)ccc1C[NH2+]C1CCCC1
",0.8075,0.8104760962559999,4.262375519580168
"CC[NH2+][C@H](C)c1ccnc(N(C)Cc2cccc(C)n2)c1
",2.06572,0.887404547193,3.7535936274662607
"O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc2c(c1)OCO2
",3.9114,0.826699653787,2.3030154773408853
"CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2csc(N3CCCC3)n2)C1
",4.6184,0.663160061823,3.392881717713552
"CC(C)Cn1ncc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1C(F)F
",2.4895,0.849520221733,3.653991795617202
"Cc1ccc2nc(N)n(CC[NH+](C)C(C)C)c2c1
",0.8500200000000001,0.854504322326,3.8409637088422
"COc1cc(OC)cc([C@@H](NC(=O)c2ccc(Br)cc2F)c2nccn2C)c1
",3.8583,0.602560117508,2.76246564516782
"C[C@]1(CNc2nc3ccc(Cl)cc3s2)CCCO1
",3.9307,0.894920211522,3.1147090294556525
"O=C1C[C@@H](Nc2ccccc2O)C(=O)N1c1ccccc1Cl
",2.7896,0.670488967282,2.5514949144584733
"Cc1c(C(=O)N(C)CC[NH+](C)C)[nH]c2c1C(=O)C[C@H](c1ccco1)C2
",1.04532,0.863207925285,4.0342767151227585
"N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)NCCCc1ccc(O)cc1
",3.80618,0.7430564734399999,3.1546210719232337
"COCCn1nc(C)c(Nc2ncc(Br)cn2)c1C
",2.44244,0.91392718191,2.5155946619570284
"CC(=O)c1c(C)[nH]c(C(=O)NC2CCC(O)CC2)c1C
",1.86744,0.742859242242,2.3176773338529757
"Cc1[nH]c2ccc(Br)cc2c1CC(=O)N[C@@H](CC(N)=O)C1CCCCC1
",3.72182,0.64639259131,2.9554025287707955
"CC[C@@H]([NH2+][C@@H]1CCN(C(C)=O)C1)c1ccc(Cl)s1
",2.0368,0.908226992275,4.376115624834524
"O=C(Cc1ccc2c(c1)CCCC2)NCCNS(=O)(=O)c1ccccc1
",2.2026,0.733988229752,2.019168566386739
"CC[C@@H]1CCCCN1c1nc(Br)cn2ccnc12
",3.2607,0.8395785821420001,3.283735952532576
"C=CCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(C)c(C)cc21
",2.60454,0.72954737411,3.173562920491269
"CC1=CC[C@H]2C(=O)[C@H]3CC=C(C)C[C@H]3C(=O)[C@H]2C1
",3.0832,0.606107240951,4.197091431995633
"C[NH2+][C@@H](c1ccc(Br)o1)c1cc(Br)ccc1C
",3.39562,0.876062240607,3.77387047109052
"O=C(Cn1cnc2cc(F)c(F)cc21)NC1CC1
",1.5931,0.908101252533,2.2124612721457613
"CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)c1cccc(OC)c1
",4.4572,0.7016185179359999,2.5559820287555315
"C[C@@H](C(=O)NC1CC1)N1CC[NH+]([C@@H]2CC[C@@H](C)C2)CC1
",0.0426,0.784309379583,4.595103805362024
"O=C(CCn1cc(Br)cn1)Nc1ccc(Br)cc1F
",3.576,0.845515339533,2.1420567809700906
"O=S1(=O)CC[C@H](C(CO)(CO)CCC[C@@H]2CCCO2)C1
",0.7414,0.736961861812,3.9346133568714112
"NC(=O)c1cccc(CNC(=O)N2CCN(c3ccccc3Cl)CC2)c1
",2.4707,0.8642729100100001,1.9307182628524335
"CC[C@H]1CCCC[C@@H]1OCCOc1ccc(C[NH3+])cc1
",2.7927,0.7747766027959999,3.374876789990015
"Cc1ccc(OCc2ccc(Cl)cc2Cl)c(C[C@@H](C)[NH3+])n1
",3.44872,0.895456232488,3.1858878054098847
"Cc1[nH]c(C(=O)[C@@]2(C)CCCO2)c(C)c1C
",2.69176,0.776714428005,3.508319882582539
"C[C@H](NC(=O)c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21)c1ccccc1
",6.6575,0.459567053732,3.4397298634522686
"C[C@H](Cc1cccs1)NC(=O)N(C)Cc1cccc(Cl)c1
",4.1741,0.8455078451729999,2.551714618339794
"C[C@H]1C[C@H](Nc2ncccc2C#N)C(=O)N1c1ccccc1
",2.55918,0.941653261148,3.1722648747106863
"Cc1nc2nc(SCc3cc(=O)n4ccccc4n3)nn2c(C)c1Cc1ccccc1
",3.63214,0.387629011372,2.597557549756244
"N/C(=N/OCC(=O)NC1CC1)[C@@H]1CCOC1
",-0.4097,0.393838901931,3.200956161652305
"Cc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)no1
",1.37612,0.7090251679790001,2.7092073356175064
"COC(=O)C1(NC(=O)c2cccc(C[NH+]3CCCC3)c2)CCSCC1
",1.0339,0.778168880366,3.6914954669458724
"C=CCN(Cc1[nH]nc([O-])[nH+]1)Cc1ccccc1F
",0.6247,0.790350322545,3.698959199934773
"CC(C)(C)CC(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1
",3.5724,0.863480370974,2.852344098844558
"C[C@@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1cccc(C(F)(F)F)c1
",5.3349,0.486339697336,2.7135383296137885
"O=C(NCc1ccc(Cl)cc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
",3.7783,0.634723870591,2.0967142425284013
"Cc1nc(C2CCCC2)sc1C(=O)N(CC(=O)N(C)C)c1ccccc1
",3.84412,0.776972247846,2.4569715337207736
"CCC1CCC([NH2+]C[C@@H](C(C)C)N2CC[NH+](C)CC2)CC1
",0.3735,0.743531290268,5.08514069395909
"COC(=O)[C@H]1CCN(C(=O)c2cnc3ccccn3c2=O)c2ccccc21
",2.0016,0.65405927276,2.918600261528608
"CCOc1ccc(NC2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
",2.0157,0.7165166868189999,3.6184901626915384
"C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC2(CS(C)(=O)=O)CCC2)C1=O
",2.9753,0.7369762607070001,3.2760924266037548
"CC(C)(c1ccccc1)c1ccc(OCC[NH+]2CCCC2)cc1
",3.07,0.855251612288,3.1875319658555794
"N#Cc1ccc2nc(N3CC[C@H](c4ccccc4)C3)ccc2c1
",4.10038,0.68811266587,2.541517278282333
"COc1ccccc1C(=O)NCCC(=O)NCc1ccc(Cl)cc1
",2.7849,0.804855747782,1.6487791840805155
"Cc1ccc(-c2cc(C(=O)NNC(=O)C3C[C@H](C)O[C@H](C)C3)[nH]n2)cc1
",2.34972,0.736425229656,3.3833224595426303
"Cc1ccccc1[C@@H]([NH3+])C[C@@H]1CCCN(S(C)(=O)=O)C1
",1.33972,0.92122822782,3.5370366935347466
"CN(C)C(=O)CCCn1ccc(NCc2ccncc2)n1
",1.7586,0.8488350859170001,2.3319390050475537
"O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12
",2.4724,0.624719450338,3.1434450181616236
"COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCC4=c5ccccc5=[NH+][C@@H]4[C@@H]3C[C@H]12
",-0.8943,0.697741760214,5.069892451533322
"CC(=O)Nc1ccc(NC(=O)COCC[NH3+])cc1Cl
",0.4954,0.677915759948,2.5664788251813224
"CC(C)OC(=O)[C@@H]1CCC[NH+]1Cc1ccccc1N1CCOCC1
",1.0221,0.8287696753630001,4.07693179881925
"COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c([C@H]2OC(=O)c3ccccc32)cc1OC
",5.1198,0.332723280136,3.0821074414009946
"O=C(Nc1nnc(-c2cccc(F)c2)o1)c1ccno1
",2.116,0.788704387517,2.388327996982948
"CC(C)Cc1cc(-c2c(C#N)c(N)nc3c2CN(C)CC3)n[nH]1
",2.11198,0.908665973918,2.9805669364353733
"CN(Cc1nccn1C(F)F)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1
",2.6679,0.8352773351389999,2.970267899154141
"C[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)N(C)c1ccccc1
",2.36148,0.883542869326,2.579132747739345
"C[NH+](CCCCN1C(=O)c2ccccc2C1=O)[C@@H]1CCc2ccccc21
",2.265,0.643416053918,3.686441072921656
"Cn1cc(S(=O)(=O)N2CCN(c3ncccc3F)CC2)cn1
",0.4651,0.836996781141,2.3242737293951934
"Cc1nccc(-c2cnn(CC(=O)Nc3ccn(Cc4ccccc4)n3)c2)n1
",2.53202,0.559896313977,2.4044386891279537
"C[C@@H](C(=O)N1CCC(NC(N)=O)CC1)c1ccc2ccccc2c1
",2.6026,0.907415668745,2.5915808975338117
"Cn1cc(C[NH+]2CCC[C@@H](N3CCNC3=O)C2)c(-c2cccnc2)n1
",0.0546,0.8489587526639999,4.380907430804288
"Cc1cc(NC(=O)c2cc(CC(C)C)n[nH]2)[nH]n1
",1.89202,0.7754759526680001,3.077314195222684
"Cn1c(NCCC[NH2+]C2CCCCC2)cc(=O)n(C)c1=O
",-0.2179,0.736620203421,3.5722050285156115
"Cc1ccc(OCC(=O)N2CCO[C@H](c3noc(C)n3)C2)cc1
",1.66534,0.860383460291,2.8181694173197656
"C[C@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(c2ccc(F)cc2)CC1
",3.0233,0.898019993832,2.4001904934448617
"O=C(c1cccc(F)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
",2.6963,0.63850220609,1.868900451048841
"C1CN([C@H]2CC[C@H]3S[C@@H]2CC[C@H]3N2CCOCC2)CCO1
",1.446,0.7761777403,4.676282067036738
"C[NH+]1CC[C@H]2C[C@@H](Br)CC[C@H]2C1
",1.0846,0.605110432161,5.694142110397983
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccccc2CSc2nc3ccccc3o2)c(C)c1
",5.75606,0.33920555142,2.4168277270384007
"O=C(CN1C[C@@H](c2ccccc2)CC1=O)NCCC1=CCCCC1
",3.0092,0.808454480089,2.7670251056786075
"C[C@@H](CCc1ccccc1)NC(=O)NNc1ccc(F)cc1
",3.4731,0.6999825906470001,2.3315473072269945
"Cc1ccc(N[C@H]2c3ccccc3C(=O)N2c2cccnc2)cc1Cl
",4.81452,0.7049794237970001,2.7055946917113864
"CC[NH+]1CCC(NC(=O)CN(C)c2cc(C)ccc2C)CC1
",0.92304,0.8614427191390001,3.4812547569345504
"CSC[C@@H]1CC[NH+]([C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)C1
",2.0512,0.8349662012279999,4.512302881807343
"CCc1cccc(C)c1NC(=O)C[S@@](=O)c1ccc(COC)cc1
",3.45012,0.81836892779,2.7210405821424435
"Cc1cc(C)cc(NC(=O)N2CCC(C[NH+]3CCC[C@@H](C)C3)CC2)c1
",2.86214,0.862605133485,3.9991283364277024
"C/[NH+]=C(/NCCc1nc(C)no1)N[C@@H]1CCN(c2ccc(F)cc2F)C1
",-0.27678,0.51706654985,3.6071229969734553
"O=C(Cn1c(=O)[nH]n(-c2ccccc2)c1=O)N1CCN(c2ccccc2)CC1
",0.6761,0.735387256347,2.273103271158389
"Cc1c(C(=O)N(CC#N)CC#N)oc2c1C1(CCC2)SCCS1
",3.04648,0.772923181402,4.035892784721595
"Cc1nc2ccccn2c1C(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
",3.53882,0.581248075597,2.8522568808586453
"CC1(C)CC[C@@H](CNC(=O)N2CCS(=O)(=O)CC2)c2ccccc21
",2.2816,0.891449544414,3.162894083864601
"O=c1[nH]nc2c(Oc3ccc(F)cc3)nccn12
",1.349,0.7484405865629999,2.422599449660554
"C[C@@H](CNC(=O)c1occc1Br)c1ccc(F)cc1F
",3.8538,0.886379841679,2.924127397779328
"CCOc1cccc2sc(NC(=O)COc3ccccc3C)nc12
",4.0209199999999985,0.7085515521510001,1.9476227705452016
"CCC(=O)N1CCC[C@@H](C(=O)N2CCC[C@H]2c2cccc(F)c2)C1
",3.1378,0.84160473154,2.8462769394842113
"CC1(C)CC(NCCC(N)=O)CC(C)(C)[NH2+]1
",-0.2656,0.641141185645,3.8024023215021776
"c1ccc(-c2cnc(C[NH2+]C[C@@H]3CN(C4CC4)CCO3)s2)cc1
",1.7367,0.8838143200730001,3.6910066447981698
"COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OCc1ccncc1
",3.9698,0.419399376925,2.4201283451702693
"O=C(NCc1nnc2n1CCC2)c1ccc([N+](=O)[O-])cc1Cl
",1.7159,0.6871301300309999,2.300306483737625
"O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)F)cc1
",4.3243,0.747231280264,1.924562941862261
"Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n(-c2ccccc2)n1
",3.23092,0.6288940746280001,2.9465250181616227
"CN1CCN(c2cccc(NC(=O)c3n[nH]c4ccccc34)c2)C1=O
",2.687,0.768726218105,2.2536550823304893
"CC(C)Oc1ncnc(N2C[C@@H](C(N)=O)CC[C@H]2C)c1N
",0.9362,0.867615501089,3.3870876249427955
"Cc1cccc(N2CCN(C(=O)Cn3cc(NC(=O)CSc4ccccc4)cn3)CC2)n1
",2.6661200000000003,0.5553451095440001,2.3516485910311733
"Cc1cc(NC(=O)[C@@H]2C[C@H]2c2ccco2)ccc1Oc1cccnc1
",4.517519999999998,0.712419276296,2.9723837216367435
"CC[NH2+]Cc1ccc(O[C@H]2CCC[C@H](C)C2)cc1
",2.7274,0.847392798193,3.7322646780889626
"O=C1N(CC2CC2)CCC[C@@]1(O)C[NH+]1CCCOCC1
",-0.9449,0.7343139747759999,4.6256853059749385
"CC[C@H](Sc1nncn2c1cc1sccc12)C(=O)Nc1ccc(F)cc1
",4.5925,0.487186812864,3.086259329613789
"COc1ccc(Cn2c(C(F)(F)F)nc3ccc(N)cc3c2=O)cc1
",3.0544,0.729526693345,2.183090701059585
"O=C(Nc1ccnn1Cc1cnn(-c2ccccc2)c1)c1cc[nH]c(=O)c1
",2.0577,0.571700421757,2.476572699910076
"[NH3+]C[C@H](CC(=O)NC1CC1)N1CCn2cnnc2C1
",-1.6271,0.709258028686,3.7917853477772088
"Cc1cc(N2CCN([C@@H](C)c3nc(C(C)C)no3)CC2)nc(C)n1
",2.4830400000000004,0.851757783111,3.0071145201447385
"CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1
",4.1204,0.5760531953620001,3.279792109680457
"CN(C)C(=O)C1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1
",1.1392,0.813271229725,2.4748525548579607
"C[C@H]1CCC[C@](C#N)(NC(=O)C2CC[NH+](C)CC2)C1
",0.49978,0.778287854302,4.656414512468722
"CCOC(=O)c1cc(Br)ccc1N
",2.208,0.6422905066879999,1.7734586511077293
"COCCCNC(=O)[C@H](C)[NH+]1CCC[C@H]1c1c(C)nn(C)c1Cl
",0.6429199999999999,0.7273758924699999,4.589873387340024
"CCN(C)C(=O)N1CCCC[C@@H]1[C@@H]1CCCC[C@@H]1O
",2.4637,0.835299950827,3.3820158981353683
"Cc1cc(S(=O)(=O)Nc2cc(-c3ccco3)nn2[C@@H]2CCS(=O)(=O)C2)ccc1F
",2.75102,0.65086213745,3.143311582184173
"CCCN(C[C@@H]1CCCCO1)C(=O)c1ccc(-c2nc(C)no2)cc1
",3.46632,0.78584260021,2.7141889224806164
"CC[C@H](OC(=O)[C@H]1OCC[C@@H]1C)c1cccc([N+](=O)[O-])c1
",3.0141,0.468396937891,3.5350696561700907
"COCc1cc(C(=O)N[C@@H](C)c2nc(C)cs2)ccc1F
",3.22802,0.907993470052,2.659373481802456
"Nc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)CC(=O)N2
",0.7001,0.622835846249,3.3784328772998085
"Cc1ccc(O[C@H](C)C(=O)c2c(C)c(C#N)c(=O)n(C)c2[O-])cc1C
",1.90604,0.797761968311,3.283166195207889
"CCCn1ccc2cc(NC(=O)NCCn3cccc3)ccc21
",3.6745,0.697386135668,2.3302235846845107
"CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)cc1
",4.39608,0.598595249715,2.0972560713414765
"COc1ncccc1CNC(=O)NNC(=O)CCC(C)C
",1.3568,0.6981464417219999,2.2344889785223554
"N#Cc1ccc(NC(=O)CCN2CCO[C@@H](c3cccc(F)c3)C2)cc1Cl
",3.75288,0.823330037368,2.733514946843295
"Cc1cc(C)cc(OCCNC(=O)Nc2cnn(-c3ncccn3)c2)c1
",2.4796400000000003,0.664267859103,2.399784566386737
"C[C@H](Cn1cccn1)[NH2+]Cc1ccc(Br)s1
",1.8592,0.90439597851,4.095484656635584
"C[C@H]1C[C@H](NC(=O)c2occc2Br)CN1c1ccccc1
",3.4393,0.904119419491,3.1617892038901623
"O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc2[nH]cnc2c1
",4.4047,0.419231330261,2.2533495230003897
"CCCc1nc(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)no1
",1.6485,0.795886920825,2.994903813672668
"O=C(Cn1nnc(-c2cccc(F)c2)n1)N1CCC[C@H]2CCCC[C@@H]21
",2.6604,0.8561742178380001,3.0447308238496005
"CC(C)c1cccc(S(=O)(=O)/N=C([O-])/C=C/c2ccnc(Cl)c2)c1
",3.0193,0.45914150612,2.9986943424515573
"O=C(Nc1cccc2nsnc12)c1ccc(OCc2ccccc2)cc1
",4.5226,0.542600667257,1.9248916273257968
"Cc1ccc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@@H]2CCCO2)o1
",3.86436,0.698433727679,2.898035347037206
"CNc1c(N)n(C)c(=O)[nH]c1=O
",-1.3025,0.515347170636,2.6409097996212374
"Nc1c(C(=O)Nc2ccccc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
",2.9909,0.493889409255,2.1530499466711035
"CC(=O)NCc1c(-c2ccccc2)nc2n1CCS2
",2.2919,0.934708840644,2.4420120204475944
"CC(=O)c1c[nH]c(C(=O)Nc2ccc(OC(F)F)cc2)c1
",3.071,0.822512056646,2.1178685541191715
"Cc1cccc(C(C)C)c1NC(=O)N1CCC[C@@H](C(F)(F)F)C1
",4.92462,0.7854077956540001,2.7099078563001395
"Cc1cc(C)cc(NC(=O)Cc2nc(C)c(C(=O)NCC(C)C)s2)c1
",3.63536,0.805575025637,2.2354437701132936
"Cc1cccc(C)c1OC[C@@H](O)C[NH2+]C1(C(N)=O)CCCCC1
",0.79474,0.70497149125,3.7724137573547316
"COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1N
",3.4171,0.456608179298,2.1992085112648136
"Cc1cc(N(C)C)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)n1
",2.9666200000000003,0.697682465681,2.198601006201123
"COc1cc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)ccc1SC
",2.16,0.765003262533,4.0700193913928935
"CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1
",2.5022,0.834817752835,2.553149077120484
"COc1ccc(-c2nnsc2C(=O)Nc2ccc(Br)cc2F)cc1
",4.3676,0.667292671673,2.183140948786398
"CCNC(=O)c1c(C)nc(N)nc1COc1cccc(C)c1
",2.00434,0.885635236233,2.247496623264942
"C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]
",-1.3967,0.727533773634,3.10344256427806
"C/C=C/C[C@H](Cc1cccc(F)c1)C(=O)[O-]
",1.7005,0.715517140336,3.2247833644495087
"COc1ccc(CNC(=O)[C@@H](C)[NH+]2CCCN(S(C)(=O)=O)CC2)cc1OC
",-0.7413,0.657595917404,3.8753318987263685
"Cc1nn(-c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)c(C)c1Cl
",2.2963400000000003,0.839048867105,2.227466086578147
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)C2
",4.4202,0.708839326034,4.107347002540163
"COC(=O)[C@H](NC(=O)C[C@@H](C)C(C)C)c1ccc(C)cc1
",3.00752,0.811079962014,2.826119203890164
"CCNC(=O)NC(=O)[C@H](C)Sc1nc(-c2ccc(CC)cc2)n[nH]1
",2.3604,0.697282051544,2.853517275598241
"O=C(CCc1ccc(F)cc1)NCC1CCC1
",2.6746,0.831566479884,1.6661858126097897
"C[C@@H]([NH2+][C@@H]1[C@@H]2CCCC[C@@H]2C1(C)C)c1nnc2ccccn12
",2.5685,0.944502661983,4.5135499565970685
"Cc1nc(-c2ccc(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cs1
",4.36914,0.481427072368,2.3354136833519643
"O=C(c1ncccc1[O-])N1CCN([C@@H]2C[NH+]3CCC2CC3)CC1
",-1.4099,0.770292158165,5.110897761449923
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CC[C@@H](N2CC[NH+](C)CC2)[C@H](O)C1
",-0.17626,0.755292167055,3.9896044578251435
"CN1C=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])c2ccccc21
",3.6282,0.461927136027,3.329018313893432
"Cc1ccc(NC(=O)Cn2cc(I)c(=O)c(I)c2)cc1
",3.00462,0.661208498526,2.466571180006822
"C[C@H]1C[C@@H](Nc2cccc(I)c2)CS1
",3.5971,0.8152303397730001,3.5935080922270557
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)NCC[NH+]2CCCCC2)c1
",0.8503,0.598121187,3.710262866142587
"COc1cc(/C=N/Nc2cn[nH]c(=O)n2)ccc1OCc1ccccc1C
",2.50692,0.492092538553,2.450349630477076
"COc1ccc(NC(=O)N(CCCO)[C@H]2CCCc3ccccc32)cc1C
",4.29752,0.766228190494,2.7091834783118256
"CCCCSCC(=O)Nc1ccc(Cl)cc1C
",4.12022,0.75887541589,1.831876401807824
"C/C(=N\NC(=O)c1cccnc1)C1=C([O-])CC(C)(C)CC1=O
",1.1908,0.678065634018,3.023224895648294
"Cc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)C[C@@H]1CCCO1
",4.42142,0.749144534985,2.722029307096001
"COC[C@H](O)CNc1nc2ccc(N)cc2o1
",0.8292,0.677397465824,2.97364176814453
"COc1nccnc1CN(C)C[C@@H]1CCC[NH2+]1
",-0.3572,0.787440239796,4.348064158254422
"COc1ccccc1COC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
",3.9419,0.797767665802,2.922852921741669
"CCCCCOc1cncc(C[NH2+]C)n1
",0.7388,0.686745969227,3.3450268576232367
"CCc1ncc(CN(C)C(=O)Nc2ccccc2N2CC[NH+](C)CC2)s1
",1.7041,0.844321760122,3.4048415476757192
"CCS(=O)(=O)CCN(C)Cc1c[nH]nc1C
",0.58462,0.8112178774950001,3.16888979914082
"CSc1nc(C)c(CCC(=O)Nc2cc(N3CCCC3=O)ccc2Cl)c(C)n1
",4.1668400000000005,0.540655242319,2.4219400890413616
"Cc1ccc2c(NC(=O)c3cc(-c4ccccc4Cl)no3)n[nH]c2n1
",3.82702,0.565014066534,2.5046300823304883
"COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(C)s2)ccc1C
",2.97224,0.7678340118979999,2.188433569499889
"C[C@@H]1OCC[C@H]1C(=O)N(C)Cc1nc2c(s1)CCCC2
",2.4053,0.859696671285,3.5870367229789863
"CCc1nnc(NC(=O)NC[C@@H](C)C(=O)OC)s1
",1.0311,0.791640841621,2.7936886695957317
"C=CCCCOc1ncc(Br)cn1
",2.5841,0.587024273465,2.5543337209027968
"CCCSc1ccccc1C(=O)NC(C)(C)C
",3.717,0.8030679561130001,1.994308053412464
"Cc1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1N
",1.18192,0.6738826646130001,3.221713580236949
"C[NH+](CC(=O)Nc1ccc(Cl)cc1F)CC1CC[NH2+]CC1
",-0.0943,0.7199366948710001,4.681722441025583
"O[C@H](C[NH2+]Cc1ccc(F)cc1)C1CCOCC1
",0.6766,0.8257430685870001,3.6713590294556515
"COCCN(C)C(=O)NCc1ccc(C(F)(F)F)cc1
",2.4932,0.903994638457,1.9958670774427207
"O=C1Cc2cc(C(F)(F)F)ccc2N1
",2.2,0.6864688006399999,2.176087063424932
"NC(=O)[C@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccccc2F)C3=O)C1
",1.0157,0.8407558970219999,2.94122183859443
"Cc1ccc(NC(=O)C[C@@H]2[NH2+][C@H]3CCCC[C@@H]3NC2=O)cc1C
",1.00504,0.789200822621,4.0884325420314855
"COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC(C(N)=O)CC1
",0.14022,0.722884591178,3.3285033710356373
"Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(F)ccc1Cl
",4.32072,0.811108892534,3.0936593851350267
"Cn1c(SC[C@H](O)COCc2ccccc2Cl)nc2sccc2c1=O
",3.3182,0.481209273924,2.9072912518413965
"Cc1nc([C@@H]2CCCN(C(=O)CC[C@H]3CCCCO3)C2)no1
",2.43332,0.854142616109,3.214239084875522
"COCc1cc(NC(=O)N2CCc3ccccc3[C@H]2CO)ncn1
",1.7466,0.8993097439830001,2.9809586173842937
"COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(Cl)c1OS(C)(=O)=O
",3.1706,0.408983749119,2.5413553968105145
"Cc1ccc([C@@H]2CSCCN2C(=O)NC[C@@H]2CCO[C@@H]2C(C)(C)C)o1
",3.83872,0.8553313203499999,4.0570881472461275
"COc1cccc(N2CCN(C(=O)Nc3ccc(SC)cc3)CC2)c1
",3.7712,0.821177985536,1.9081646977151048
"CCOC[C@H]1CCN(C(=O)NCc2ccc(CN3CCCC3=O)cc2)C1
",2.377,0.813518820221,2.6783996373060948
"C[C@H](Cc1cccs1)N(C)C(=O)[C@H](N)c1ccccc1
",2.8375,0.912868519599,2.9837509942340468
"C[C@H](SCC(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1)c1ccccc1F
",4.1029,0.675592433038,3.4750760275289414
"O=C(CSCC(=O)Nc1ccncc1)Nc1ccccc1
",2.392,0.859541841399,1.7716143644422573
"CC(C)c1noc([C@H](C)[NH+]2CC[C@@H](O)C2)n1
",-0.0965,0.77865033901,5.1075116101940425
"OCC[C@H]([NH2+][C@H]1CCOc2c(Cl)cccc21)C1CC1
",1.888,0.8716933112540001,4.302688629546614
"CCOc1cc(NC(=O)c2cccnc2Cl)ccc1OC
",3.3946,0.843148396411,1.7829792136525082
"O=C(c1cnccn1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
",3.8433,0.507537401976,2.595591059531621
"CC1CCC2(CC1)NC(=O)N(Cc1c(Cl)ccc3cccnc13)C2=O
",3.8889,0.8021917171240001,2.937520720963823
"CCOc1[n-]c([O-])c(C#N)c1C(=O)c1ccccc1
",1.21878,0.774539150098,3.333578406514357
"O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccccc1F
",4.8845,0.441817667283,2.378833781576832
"Cc1ccccc1-c1nnn(C[C@H](O)COc2ccc(C#N)cc2)n1
",1.9601,0.743541771138,2.72571584555754
"CCCC[C@H](CC)[C@@H]([NH3+])C(C)C
",2.4693,0.636826071523,3.974913422781465
"C[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc(F)cc1Br
",4.2389,0.763172448463,2.9328215684026304
"CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnnn1-c1ccc(O)cc1
",4.0007,0.564820763315,2.934597636397191
"C#CCOC[C@H]1CCCN(C(=O)Cn2ccc3ccccc32)C1
",2.5297,0.627111528433,2.8886929012984752
"Cc1ccncc1NC(=O)c1cc(-c2ccco2)nc2ccccc12
",4.45052,0.576715012333,2.103547969580225
"CCC[C@@H](CS)CSc1n[nH]c(=O)n1C1CC1
",2.3445,0.592698272417,3.41656899809543
"COc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3C=CCC3)CC2)c(OC)c1
",2.3445,0.759156116111,2.6875737246241838
"CC[NH2+][C@H]1CCN(c2ccc(Cl)c(Br)c2)[C@H](C)[C@@H]1C
",3.2891,0.874812948942,4.514928754002288
"CCn1nccc1CNC(=O)c1nn2cccnc2c1Cl
",1.5291,0.8001906056110001,2.6655113127398633
"CC[C@](C)(COc1ncccc1Cl)[NH2+]Cc1cnn(C)c1C
",2.08802,0.8520824795370001,3.962354801372193
"Cc1cc(NC(=O)[C@@]2(C)Oc3ccc(Cl)cc3NC2=O)no1
",2.36472,0.828821117182,2.9816635025071228
"O=S(=O)(NC[C@](O)(c1ccco1)C1CC1)c1cccc(C(F)(F)F)c1
",2.8745,0.807467703641,3.1745762527973587
"CCC[C@@H]1C[NH2+][C@H](C(C)(C)C)CN1Cc1nccs1
",2.1055,0.920884205593,4.50470507850646
"[NH3+][C@@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1
",-1.0354,0.578573490465,5.435483789001564
"CC1(C)CC[C@H](C[NH+]2CCOc3ccccc3C2)C1=O
",1.4692,0.8939067133490001,4.513861824193559
"CC1CC[NH+](CC(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)CC1
",0.5023,0.635610183342,3.8770897210632227
"CC(C)N(C)C(=O)C1CCN(C(=O)Cn2ccccc2=O)CC1
",0.9537,0.8421846639939999,2.279588124622185
"Nc1nc2c[nH+]ccc2n1-c1ccc(Cl)c(Br)c1
",2.8377,0.7428171791949999,3.643335787982864
"COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nc(C)nc2c1cnn2-c1ccccc1
",5.45332,0.268053188036,2.7799042725795378
"CC1(C)CCCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2
",3.5159,0.7782782677969999,2.5626232814491186
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(=O)[C@@H]1CCC[NH+](C)C1
",0.867,0.802818653063,5.417895959020048
"Cc1ccsc1C(=O)NNC(=O)NC[C@@]1(C)CCCc2ccccc21
",3.29472,0.725130073659,3.106790926814312
"COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)CCc1ccccc1)CC2
",2.8659,0.57753957202,2.485751490742249
"CNC(=O)c1cccc(OC(=O)c2cccc3cc[nH]c23)c1
",2.7467,0.573067344352,2.1217673132307127
"Cc1ccccc1COC1CCN(C(=O)c2cnc3ccccn3c2=O)CC1
",2.82432,0.6966408522759999,2.317101561756681
"CCC1(CNC(=O)[C@H]2CSCN2C(=O)C2CCC2)CCC1
",2.3845,0.848468041936,3.143098415489459
"CS(=O)(=O)c1ccc2nnn(OCc3ccc(Br)cc3)c2c1
",2.2261,0.693794479792,2.34616181872522
"Cc1noc(C)c1CC(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1
",1.43164,0.8487571625679999,4.130612773963122
"COc1cc2c(cc1CN1CCO[C@@H](c3ccc(F)cc3)C1)OCCCO2
",3.5691,0.799563496587,2.7696531807612743
"Cc1ccc([C@@H](C)NC(=O)CN2CSCC2=O)o1
",1.2981200000000002,0.90388523325,3.0540581892189653
"CCOC(=O)N1CCC(NC(=O)NCc2cccc3c2OCO3)CC1
",1.8354,0.871523387912,2.277153159253565
"COC(=O)C1=C[C@@H](S(=O)(=O)[N-]c2cc(C)cc(C)c2)C=N1
",2.14834,0.8001873142749999,4.387282723740191
"O=C(c1ccco1)N(CC1CC[NH2+]CC1)C1CC1
",0.8576,0.873505264169,3.5486751893055253
"Cc1ccsc1[C@@H](O)CNC(=O)NCc1cccc2ccccc12
",3.74252,0.643293407883,2.6593505906284403
"COC(C)(C)C[C@@H](C)Nc1nnc(C)s1
",2.46202,0.841738799167,3.196764651261736
"COc1ccc2c(c1)N(CC(=O)Nc1ccccc1OC)C[C@@H](C)O2
",2.9298,0.897209328023,2.509337189002826
"Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
",2.04652,0.909727306879,2.2090244287349154
"Cc1cc2c(Nc3ccc4c(c3)OCCO4)nc3cccnc3n2n1
",3.10072,0.599876583408,2.543498845324251
"CCCCn1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2c1=O
",3.7029,0.49108568319,2.4528014961480484
"Cc1ccc(C(=O)[O-])cc1NC(=O)Cc1ccc2ccccc2c1
",2.69292,0.800405555437,2.1357687768406968
"C[C@@H]1C[C@@H](c2ccccc2)C[C@H]([NH+](C)C[C@H](O)CN2CCOCC2)C1
",1.1666,0.821258555537,4.401154890553996
"CS(=O)(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1
",1.2585,0.681887009189,2.6675135742256337
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(Cl)c1
",4.56732,0.752737124495,2.7364123988499265
"COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1
",4.5939999999999985,0.34657863284400003,2.346056407822936
"CCc1ccc(OCC(=O)N/N=C/c2ccc(Br)s2)cc1
",3.6021,0.6108103816730001,2.138372081970632
"CC[C@@H](C#N)OC(=O)c1cnc(-c2ccccc2)nc1
",2.60258,0.7934796735840001,2.744811578861404
"CCCc1ccc(C(C)(C)CCO)cc1
",3.2991,0.769821312701,2.0042749574530716
"Cn1c(=O)c2ccc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)nc2n(C)c1=O
",0.1755,0.847062773233,3.7498471155927366
"CC(C)=C[C@@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1(C)C
",2.897,0.732064016709,3.156156234442486
"Cc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)C(C)C
",3.70022,0.809430213256,2.857348178019585
"O=C1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)CCN1Cc1ccccc1
",2.4597,0.801076707428,3.923261782033983
"C[C@@H](CO[C@H]1CCOC1)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.4548,0.646159308743,4.660764539082564
"CCN1CC[NH+](C[C@@H](C)CNC(=O)NC2(c3noc(C)n3)CCCC2)CC1
",0.30302,0.649139973951,4.317908753037099
"CN(C)c1cc(CNC(=O)c2cc(C3CC3)nc3c2c([O-])nn3C)cc[nH+]1
",0.7294,0.7297014575990001,3.7986748849149437
"N[C@]1(C(=O)[O-])CC[C@@H]([NH+](CC2CC2)C2CC2)C1
",-1.5564,0.645024248461,5.629972723679272
"COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1OC
",3.8928,0.402398559897,3.17841795623444
"CC/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1
",1.3191,0.6308767940169999,2.244031124579042
"O=C(Nc1ccccc1Br)c1ccco1
",3.2944,0.8900594129330001,1.7068465356196594
"Cc1nc(C)c(C(=O)NCCCOc2ccc(Cl)cc2C)o1
",3.45216,0.8096624781630001,2.2517571528992413
"Cc1cccc(C(=O)N2CC(OCCCOc3ccccc3)C2)c1
",3.30512,0.720427510494,1.9060642421171088
"CCOc1cc(Nc2ccc(C#N)cn2)ccc1OC
",3.10418,0.891472536523,1.9962931233266603
"CNS(=O)(=O)c1ccc(Oc2csc(C(=O)[O-])c2)cc1
",0.812,0.895477578009,2.6793689422445848
"CC(=O)c1cc(Br)cc(C(F)(F)F)c1
",3.6705,0.690143383441,2.051015201076753
"C[C@H]1C[C@](O)(c2cccc(F)c2)CS1
",2.5387,0.770282938731,3.6137514354223232
"Cc1cc(S(=O)(=O)N(C)[C@@H](C)c2cccnc2)cc([N+](=O)[O-])c1F
",2.81902,0.604452752918,3.002178663370916
"C[C@@H]1CCC[C@@H](Nc2nc3cc(F)ccc3s2)C1
",4.426,0.830563939274,2.9264877550120385
"CN(Cc1cc(Cl)c2c(c1)OCCO2)Cc1ncnn1C
",1.8717,0.868400165202,2.5973351588937064
"CCc1nn(C)cc1NC(=O)C(=O)N[C@H](C)Cc1ccc(C)s1
",2.03832,0.8255741898510001,3.1697944922448413
"Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Cl)cc2)s1
",2.93434,0.908357272193,2.132395515671158
"Cc1nc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)n[nH]1
",-0.22508000000000006,0.797346904838,4.37198969406253
"O=C(COc1ccccc1)NNC(=O)COc1ccc(Br)cc1
",2.0543,0.757217135616,1.729641870875934
"O=C(N/N=C/C(Br)=C/c1ccccc1)[C@H]1C=C(c2ccc(Cl)cc2Cl)N=N1
",5.7067,0.438358657486,3.6010592025875514
"CC1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1
",4.08418,0.649920917615,2.5595340602019334
"Fc1cccc(F)c1NC[C@@H]1Cc2ccccc2S1
",4.0937,0.872523369941,2.9215357906676527
"COc1ccccc1Cn1c(=O)[nH]c2ccsc2c1=O
",1.8082,0.804695892467,2.161365997820587
"O=C(NCc1ccnc(OC2CCCC2)c1)Nc1ccc(F)cc1F
",4.0029,0.828763787119,2.190514697715104
"CCOc1cccc(CC(=O)NCc2cn(C)nc2CC)c1
",2.2401,0.855118956829,2.213658592918767
"Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
",4.66524,0.752254270764,2.90370568730785
"CC(C)[C@H](C)NC(=O)CS(=O)(=O)Cc1cccc(C(N)=O)c1
",0.861,0.786794205955,2.6755317331459043
"CC[C@H](C)C(=O)N[C@H](C)c1ccc(OCc2cccnc2)cc1
",3.8839,0.8163208392769999,2.61830080021881
"Cc1ccc(CN(C)C(=O)NCC2(c3ccc(F)cc3F)CC2)s1
",4.20792,0.826644582131,2.570520915878131
"O=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCC(Cc2ccccc2)CC1
",4.0156,0.662106410016,2.154437548985051
"CCOCCC(=O)Nc1cc(OC)ccc1Cl
",2.7137,0.7936771905239999,1.7354099533626517
"CCn1cnnc1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
",0.72382,0.82423921832,2.7107530837102978
"C=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1C
",3.12304,0.7736131431309999,3.2117443252601348
"CC1(CNC(=O)CS(=O)(=O)C(C)(C)C)Cc2ccccc2C1
",2.121,0.926501388167,2.777771075570069
"CCN(C(=O)c1cc(C#N)cs1)C1CCCC1
",3.02448,0.8159399718420001,2.5822617741482485
"O=C(NC1CC1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",2.9412,0.570130683056,2.020391136267561
"CC[C@@H](Cc1ccccc1)NC(=O)C[NH+](C)C1CC1
",0.8009999999999999,0.759962135262,3.838548329594994
"CN1C(=O)C[C@@H](COC(=O)C2CCC2)[C@H]1c1cccc(Cl)c1
",3.2027,0.78802982115,3.2241384110104523
"NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1
",1.1119,0.790798805211,1.720569832145431
"O=C1N=C([O-])/C(=C\c2c[nH]c3ccccc23)C(=O)N1C1CCCCC1
",2.605,0.8525833493989999,2.9667377746381813
"COc1cc(OC)cc([C@H](NC(=O)Cc2ccccc2C)c2nccn2C)c1
",3.19402,0.674571434763,2.6750364188926348
"CCc1ccsc1CNC(=O)C1(c2ccccc2F)CC1
",3.7976,0.8670731199230001,2.5283951197802783
"O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N2CCOC[C@H]12
",1.0254,0.663860804991,3.6001792987395205
"O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1F
",3.5226,0.489466742925,2.487377294235401
"Cc1cc(C)n([C@@H](C)C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)n1
",0.73634,0.826888991278,4.323024332095292
"OC[C@H](O)c1ccccc1Br
",1.4748,0.794749840682,2.4818664841396654
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
",3.2517400000000003,0.409142389925,2.264644507699627
"Cc1nn(C)cc1[C@H](C)NC(=O)N(C)[C@H](C)c1ccc(F)cc1
",3.33122,0.922767600987,3.039275654198576
"CN(Cc1ccc(C#N)cc1)C(=O)/C=C/c1ccc(OCC(N)=O)cc1
",2.09418,0.777390792951,2.158970058483682
"C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1
",3.4329,0.672414864076,3.668271226767809
"Cc1ccc(CNC(=O)N(C)C[C@H]2CCCO2)c(OC(C)(C)C)c1
",3.49272,0.876568494888,2.8071617490352505
"C[C@@H](CNC(=O)N[C@H](C)c1ccc(-n2cccn2)cc1)C[NH+]1CCCC1
",1.5473,0.711294351171,4.106887842152423
"C[C@H](Oc1ccc(F)cc1Cl)C(=O)N1CCC[C@H](C(N)=O)C1
",1.9703,0.923044236959,2.7885297098755193
"Cc1ccn2ncc(C(=O)NCc3ccccc3-c3ccccc3)c2c1
",4.239719999999998,0.579100986327,2.1093521615284363
"CCOCCn1/c(=N/C(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)sc2ccccc21
",3.3951,0.606050581885,3.3685737264112543
"CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc2ccccc2n1
",3.353,0.59945258999,4.0636492287041746
"CC(C)[C@@H](C)NC(=O)Nc1ccccc1OCC1CC1
",3.6414,0.811218293717,2.403710894282824
"CCOc1ccc(N/C(=N/S(C)(=O)=O)NC2CC2)cc1
",1.5648,0.642539525487,2.3141929981886395
"CCCCOc1ccc(NC(=O)[C@@H]2CCCN(c3ncnc4[nH]cnc34)C2)cc1
",3.3869,0.584857659427,2.8767256394994067
"Cc1nc(CSCCC(=O)NC23CC4CC(CC(C4)C2)C3)cs1
",4.15982,0.753066020425,3.786328320883406
"Cc1nc(-c2cccc(NC(=O)C(=O)NC[C@@H](C)C[C@@H](C)O)c2)oc1C
",2.42014,0.6872315586900001,3.1488079981654256
"C[C@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)c1cccnc1
",2.925,0.909045620433,3.402067767409698
"CN(CN1CCCCC1=O)[C@@H]1CCN(c2ccccc2)C1=O
",1.6937,0.8567282571699999,2.8856923621720494
"Clc1ccc(CCNCc2ncc(-c3ccc[nH]3)s2)c(Cl)c1
",4.7773,0.599550766305,2.6361738379559885
"O=C(NCc1ccc(F)cc1)NC[C@H](O)c1ccc(Cl)cc1
",3.0119,0.783745211616,2.2325978921259684
"N#Cc1cccc(SCc2nc(-c3cccs3)n[nH]2)c1
",3.69718,0.725222151814,2.567480071793001
"COc1ccc([C@@H](CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1
",3.6793,0.442253609252,3.3661494506295693
"O=C(CCOc1ccc([N+](=O)[O-])cc1)Oc1ccc2nccnc2c1
",2.9125,0.29163816988,2.15022431309972
"Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1
",3.0771,0.70300120015,2.4001981511871358
"O=C(N[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2)c1ccncc1Cl
",0.6294,0.902254783027,4.588473747490513
"CC[S@@](=O)[C@@H]1CCC[C@H]([NH2+][C@@H](C)c2nc3c(s2)CCCC3)C1
",2.7261,0.890558953947,4.973859846706959
"C[C@@H](Sc1ccccc1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1
",2.5309,0.779707567959,3.505812262838888
"CCCOc1ccc(C(=O)OC)c(F)c1
",2.4011,0.718952485479,1.7001222370027909
"COc1ccc(CCN2/C(=N/C(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",-0.1352,0.611583980026,3.7341215896591184
"CNC(=O)CCCn1cc(C(=O)[O-])cc1Br
",0.1403,0.8590458660220001,3.253435058532589
"CCN(CCOC)C(=O)c1cnc(-c2ccccn2)nc1[O-]
",0.7207,0.793932596362,2.781806483737625
"COc1cccc(/C=N/NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
",0.4972,0.440313097691,3.1822888743671514
"COc1cccc(C(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)c1
",4.502,0.455239820873,2.280019088217781
"O=C(/N=c1\[nH]c2ccccc2n1CC[NH+]1CCCCC1)[C@@H]1C[C@@H]1c1ccccc1
",2.2692,0.6925221658990001,4.4302122402207225
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CC(=O)Nc2ccccc21
",0.8328200000000001,0.8040393071799999,2.731553707434108
"CC(C)=CC(=O)NCc1ccc(C(=O)N(c2ccccc2)C(C)C)cc1
",4.3242,0.755902586328,2.1492391048482755
"COc1cc([N+](=O)[O-])ccc1OCc1ccc(OC)c([N+](=O)[O-])c1
",3.0992,0.557104107017,1.97851182496904
"COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)NC1CCCCC1
",2.6312,0.738260170755,2.0823452369703546
"C[C@@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1
",1.706,0.563694005908,4.3586535031100295
"CC[C@@H](C)[C@@](C)(O)C[NH2+]Cc1ncc(-c2ccccc2)s1
",2.6706,0.822818217364,4.063268356432537
"C[C@@H](NC(=O)C(C)(C)C)C(=O)N(C)CC[NH+](C)C
",-0.8599,0.706207485633,3.996783112295889
"O[C@@H](c1cccc(F)c1)c1ccc(Br)c2ccccc12
",4.8231,0.6822911142579999,2.4110755464727407
"C[C@H]1CN(Cc2cc(F)cc(Br)c2)C[C@H](C)S1
",3.914,0.7861222057889999,3.251336927982675
"O=C(C1=Cc2ccccc2OC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
",2.5780000000000003,0.801830572722,2.3834910395892024
"Cc1c(Cl)cnn1Cc1cc(N)cc[nH+]1
",1.28952,0.8438171375110001,3.903116635287432
"CCOC[C@@H](C)Nc1nc2ccc(OC)cc2s1
",3.1418,0.8601769944859999,2.63096827066693
"CC(C)/[NH+]=C/c1nc(-c2ccccc2)[nH]c1Cl
",1.638,0.8039481992849999,3.394482927994403
"O=C(NN/C=C1\C(=O)N(Cc2ccccc2)C(=O)N=C1[O-])c1ccccc1O
",0.4317,0.5202865730740001,2.780835587505896
"Cc1nnc(N2CCC[C@H](C(=O)NCCC[NH+]3CCCCCC3)C2)c2nn(-c3ccccc3)c(C)c12
",2.61394,0.496465019626,3.9008773232398033
"CC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H]2Cc2ccccc2)CC1
",2.7725,0.918464409069,2.7652234376152367
"[NH3+]Cc1ccc2ccn(C[C@@H]3Cc4ccccc4S3)c2c1
",3.1002,0.7810687307109999,3.605772497803141
"C[C@@H](O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",0.9706,0.74274801772,3.663402905422205
"CCc1cc(C#N)c(NC(=O)c2cnn(CC(C)C)c2C(F)F)s1
",4.22458,0.811980070394,2.9079033365343983
"COc1cc(OC)cc(N2C(C)=NS(=O)(=O)c3cccnc32)c1
",2.3576,0.858293979821,2.6720832825892167
"Cc1c([C@@H](C)NC(=O)c2csc3c2CCCC3)cnn1-c1ccccn1
",4.00702,0.7320202946719999,2.9585830219214806
"CCOc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1OCC
",4.75274,0.707696717976,1.996786401011807
"Cc1ccc(-n2nc(C)cc2NC(=O)/C=C/c2ccc(C)c(Cl)c2)nn1
",3.89286,0.686557314417,2.4644294894636616
"CC(=O)c1cccc(S(=O)(=O)N(C)C[C@H]2COc3ccccc3O2)c1
",2.3497,0.7653489949969999,2.625101120282814
"O=C(N[C@@H](CC(F)(F)F)c1ccc(F)cc1)c1cccc(F)n1
",3.7833,0.6641171333739999,2.7784780087283565
"O=C(Cc1ccccc1NC(=O)c1nccc2nc[n-]c12)Nc1cccc(F)c1
",3.1596,0.539631128532,2.9282803061366103
"Cc1nsc(N(C)C(=O)c2ccc(F)cc2)c1C(=O)[O-]
",1.23072,0.863084506467,2.9243414364170786
"Cc1ccc2cccc(C(=O)N3CCc4ccc([N+](=O)[O-])cc4C3)c2n1
",3.64992,0.5097855214370001,2.254299136033307
"C[NH+](C)CCNc1cc(-c2ccc3sc(N)nc3c2)c2cc[nH]c2n1
",1.9782,0.444386661932,3.466553159253565
"CN(C)C(=O)COc1ccc(NCc2cccs2)cc1
",2.8272,0.883155663118,1.9371651881039857
"Cc1cc(C(=O)Nc2cccc(OCC(F)F)n2)n(C)n1
",2.01972,0.920687623954,2.564533540856571
"Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)no1
",1.99012,0.728448417335,2.8695291970006043
"COc1cccc(CNC(=O)N(C)CCc2ccccn2)c1OC
",2.4829,0.846754004781,2.1140303153022355
"N#CCN(CC#N)c1ncnc(N2CCOCC2)c1N
",-0.25104,0.771841949389,2.909189479601965
"Cc1cc(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)n([C@@H]2CCS(=O)(=O)C2)n1
",-0.33038,0.653047807707,3.929104813315295
"[NH3+]CCO[C@H]1CCOC2(CCOCC2)C1
",-0.0269,0.7418202053280001,4.579427722181095
"O=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
",2.9372,0.739712917839,2.0452458185838616
"COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1
",1.8147,0.7873139491300001,2.7877462050437334
"CN(C)C(=O)[C@H]1C([S-])=NC([NH3+])=C(C#N)[C@H]1c1ccccc1
",0.4106800000000001,0.820209031653,4.325643090529841
"O=C(NCc1ccco1)c1ccc2ncc3c(O)n(-c4ccc(Cl)cc4)nc3c2c1
",4.4557,0.429864012559,2.4868941918893843
"CC(C)CS(=O)(=O)NCC1(O)CCCC1
",0.8669,0.7542463576719999,2.6529811957269924
"CN(Cc1c(F)cccc1Cl)C(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",1.6877,0.847364718157,4.245461991047213
"Cc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1
",5.54024,0.393694367365,2.175746674424678
"Cc1ccc([C@@H](C)n2c(=S)[nH]c3cc(C)cnc32)cc1
",4.32003,0.681050346894,2.8904968882888173
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1nnc(C(C)(C)c2ccccc2)s1
",3.1073,0.7535822455,3.3808334185486304
"O=S(=O)(c1ccccc1Cl)N1CCC(O)(c2cccnc2)CC1
",2.4073,0.920628905081,2.2759092404294563
"CCN(Cc1ccccc1C)C(=O)c1cc(C)c2c(=O)[nH]c([O-])nc2n1
",1.67084,0.776521653566,2.9432467971559686
"O=C(CCN1CCCC1=O)NCC[C@@H](O)c1ccccc1
",1.2388,0.802959433088,2.485922075966913
"CN(CC(=O)N1CCC[C@@H](N2CCNC2=O)C1)c1ccccc1[N+](=O)[O-]
",1.0472,0.632686659338,2.997018756378804
"O=C(NC[C@H]1CCN(c2ccc(Cl)cc2)C1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",1.6752,0.753370941772,4.4204140703661645
"CC(C)CCOc1ccc(C(=O)N2CCC[C@H](C(=O)[O-])C2)cc1
",1.7136,0.806788770722,2.7296123150470386
"CC(C)(C)OC(=O)N1CC[C@H](N2CCn3c(nnc3-c3ccccc3)C2)C1
",2.7701,0.809819591858,2.8511605012888483
"COC[C@@H](NC(=O)/C=C(/C)C(C)(C)C)c1ccc(F)c(F)c1
",3.7609,0.8162031189579999,3.0833964546313144
"Cc1cc2oc(C(=O)Nc3cc(-c4ccc(F)cc4)no3)cc(=O)c2cc1C
",4.45624,0.544391173734,2.3975600276227405
"C[C@@H](Sc1nc(-c2cccnc2)n[nH]1)C(=O)NCC(F)(F)F
",2.0258,0.823174242594,3.0850738429863176
"Cc1ccccc1[C@H]1CN(C(=O)CCOC2CCOCC2)[C@@H](C)CO1
",2.86912,0.815436625193,3.32395374271156
"CCN(c1cc(C)c(N)c[nH+]1)C1CCCC1
",2.1602200000000003,0.850832811116,3.657231552271409
"O=C(Cn1nnc(-c2cccs2)n1)Nc1cccc(Cl)c1Cl
",3.3471,0.765470902763,2.248347533010934
"C[C@@H](Oc1cccc(C=O)c1)C(=O)Nc1ccc(OC(F)F)c2ncccc12
",4.0547,0.597340659778,2.748622592212985
"CCCc1nnc2sc(NC(=O)COc3ccccc3)nn12
",2.1558,0.755753854496,2.2076461937252194
"C[C@@H](NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1nc2ccccc2[nH]1
",3.6117,0.681790482553,2.823623551138274
"CS[C@H]1CC[C@H]([NH2+][C@@H](C)Cn2cnc(C)c2C)C1
",1.73594,0.8891988031579999,4.931275413984479
"COc1cccc(C[C@H](C)NC(=O)c2cc(C)ccc2NC(=O)N(C)C)c1
",3.45812,0.801628631309,2.495743169971517
"CC(C)c1cc(NC(=O)C(=O)N2CCc3c(F)ccc(F)c3C2)no1
",2.5996,0.843573539707,2.802722139186676
"Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccc(F)cc2)cc1
",5.27882,0.555717605741,2.9415062046403766
"CCc1nnc(CN2CCO[C@@H](CNc3cccn[nH+]3)C2)o1
",0.154,0.8332548241769999,4.018945481360554
"CC1(C)Cc2c(ccn2[C@@H]2CCCC2(C)C)[C@@H]([NH3+])C1
",3.4947,0.7845455074850001,4.421304408639315
"Cc1ccc(NC(=O)C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c(N(C)C)n1
",-0.42368,0.678191058504,4.134544363779373
"CC1=C(C)C[C@@H](CCl)OC1
",2.3505,0.423251661458,3.894372437594872
"O=C([C@H]1CC12CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2)N1CCc2ccccc2C1
",2.8466,0.668003128988,4.465267803262995
"CC[C@H]1c2ccccc2CC[NH+]1CC(C)(C)S(C)(=O)=O
",1.4019,0.921597177374,4.470314455772508
"CC(=O)c1ccc(NC(=O)C(=O)NCCc2csc3ccccc23)cc1
",3.4013,0.526033797594,2.068721381355552
"Cc1ccc(NC(=O)N2CSC[C@H]2C(=O)[O-])cc1
",0.65172,0.867351482997,3.0406661892189657
"CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccccc3I)c2n1
",3.4031,0.29058936406,2.5956860832955115
"COc1cc(NC(=O)Cc2c(F)cccc2Cl)ncn1
",2.4589,0.940354102988,2.15081359758924
"CCOc1cc(C=O)ccc1OC[C@@H]1C[C@H]2CC[C@@H]1C2
",3.7128,0.7208898556479999,3.8661736480091036
"CCC[C@H]1[C@@H](C)CCCN1C(=O)NCCCn1cc(C)cn1
",3.19182,0.8085188111280001,3.3488493128531878
"C[C@@H](NC(=O)CCCCO)c1ccc2c(c1)OCO2
",1.7551,0.774719286068,2.428418681110541
"CSc1ncccc1C(=O)Nc1ccc(Cl)c(Cl)c1
",4.3626,0.8199276398469999,1.8798027896783616
"O=C(NCCN1CCOCC1)c1cccc(I)c1
",1.3532,0.8338344726160001,1.9278018165244597
"CC(C)(C)c1ccc(-n2nc(C(N)=O)c([O-])cc2=O)cc1
",0.7025,0.8929493437870001,2.6869136753772254
"CCc1nc(C(=O)N(C)c2cc(C)cc(C)c2)n[nH]1
",2.26054,0.920145630966,2.6291326713351677
"CCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(C)ccc1C
",2.55514,0.895120105378,2.6278017911522493
"Cc1ccc(C)c(NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])c1
",2.49546,0.662038821339,2.2509209235965653
"CCC[C@@H](C)n1c(N)nc2cccnc21
",2.3746,0.8351781664300001,2.9192043215914065
"Cn1cccc1C(=O)/C(C#N)=C/c1ccc(C#N)cc1
",2.68666,0.482216946848,2.4775902459408883
"N#Cc1ccsc1NC(=O)C[NH+]1CCOc2ccccc2C1
",1.03578,0.901568354839,3.955093976183038
"CCC[NH2+][C@]1(c2nc(CC)c(C)s2)CCCS[C@@H]1C
",3.09812,0.8937721691830001,4.901316399261177
"O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc([O-])nn1
",2.0625,0.754439991602,2.7347283287019266
"COCc1ccc(C(=O)N(Cc2cccc(F)c2)C[C@H]2CCCO2)cc1
",3.7935,0.733824152878,2.480560252690712
"COc1ccccc1OC(=O)COc1ccc([N+](=O)[O-])cc1
",2.5878,0.35168485629900004,1.7611327864671529
"CCc1nn(C)c(OC)c1C[NH+](C)[C@@H](C)[C@@H]1Cc2ccccc2O1
",1.398,0.8794884505380001,4.3924926771720205
"COc1ccc(C(=O)N(CCc2ccccc2)Cc2ccc(C)s2)nn1
",3.74022,0.619891121512,2.3010467202328915
"Cc1ccc([C@H](C)NCCc2nncn2C2CC2)cc1F
",2.95382,0.880063981207,2.884064553150745
"Cc1nn(C)c(Cl)c1CSCC(=O)N[C@@H](C)C(C)C
",2.77582,0.873703474894,2.9361784759823375
"Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(C)(C)C)CC3)no1
",3.30792,0.804533073212,3.3565781351841366
"CNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(F)c(C)c2)o1
",1.90742,0.907011561298,2.2804568945619224
"O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccc(F)cc1
",3.3817,0.7136687133390001,1.7854512361766428
"C[C@H](CNS(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C)c1ccccc1
",1.4046,0.5508979068100001,2.8426639204273947
"C[NH+](Cc1nnc(-c2cccc(F)c2)o1)C[C@@H](O)CN1CCOCC1
",-0.4165,0.732548488296,3.9102537427115585
"C[C@@H]1CC[C@@H]([NH3+])[C@H](C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)C1
",0.0125,0.792835707494,4.430701505578752
"C[C@@H](O)CCOCCCBr
",1.5589,0.538108262883,2.9769775658000004
"CCOc1ccccc1[C@@H](CC(C)C)NC(=O)CC
",3.6987,0.791700765374,2.4236600026095565
"COc1ccc([C@H](CC(=O)Oc2ccc(F)cc2Cl)NC(C)=O)cc1
",3.6606,0.609687247743,2.458219190039145
"Cc1c(-c2cccs2)nn2c(=O)c3c([nH]c12)CN(C(=O)c1cscn1)C3
",2.6720200000000003,0.574544616416,3.2623870279251985
"CC(C)[C@H](Sc1nnc(Cc2cccs2)o1)C(=O)N1CCc2ccccc21
",4.4279,0.549450928503,3.1283592102721727
"COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccsc1
",3.0233,0.789571523807,2.717870037805305
"COCC(=O)N1CCN(Cc2cc(F)ccc2Br)CC1
",1.8788,0.8407819278290001,2.0061707404463824
"COc1ccc([C@@H](CN2C(=O)c3ccccc3S2(=O)=O)[NH+](C)C)cc1
",0.7255,0.8670352747579999,3.5246900930491782
"COc1ccc(SCC(=O)N[C@H](C)Cc2cccs2)cc1
",3.5962,0.772193791537,2.4278374605822983
"COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)[O-])N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1
",0.7993,0.592143398781,4.438667084325849
"Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O
",2.90982,0.774297613176,2.564562937304132
"CC[C@@H](S[C@@H]1N=Nc2nc3ccccc3n21)C(=O)NCc1ccccc1
",4.4179,0.6727009953669999,3.51120082190951
"CSc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C)c([N+](=O)[O-])c3)sc2c1
",3.02612,0.34947094186300004,3.1770079984443016
"CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N[C@@H]1CCCC[C@@H]1C
",3.275,0.853540067773,2.863859225549016
"Cc1cc(C)c(NC(=O)CO/N=C/c2ccccc2C)c(Cl)c1
",4.25446,0.631047543418,2.234975349896912
"COC(=O)[C@](O)(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F
",2.8618,0.82290103982,2.455626931530391
"C[C@]1(CCC(=O)[O-])CCCCC1=O
",0.6659,0.657213639471,3.8070254582908216
"CCSC(SCC)=C1C(=O)CC(C)(C)CC1=O
",3.6624,0.562082101763,3.2268327356867097
"CCOc1ccccc1[C@@H]1C2=C(C[C@@H](C)CC2=O)Nc2nc(C(F)(F)F)nn21
",3.9636,0.826809175996,3.7278393411384094
"Cc1ccc(NCC[NH2+]CCc2ccccc2)c(C)c1
",2.52144,0.7419066915379999,2.7523195089192907
"Cn1nnnc1SCC(=O)N1CCC[C@@H]1c1cccc2ccccc12
",2.8191,0.6705319126879999,2.6888360773805107
"CCC(=O)[C@@H]1C(=O)CC(C)(C)C/C1=N\CCC1=c2cc(F)ccc2=[NH+][C@H]1C
",0.8942,0.793822405522,4.717926493320964
"Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCCC3)nnc2-c2c[nH]c3ccccc23)c1
",4.82702,0.439765565183,2.82370215913714
"N#Cc1c(/N=[N+](\[O-])c2cnn(-c3ccccc3)c2C#N)cnn1-c1ccccc1
",3.72706,0.294597371701,3.104578108334412
"O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]
",4.498,0.226420747641,3.9680774229659392
"CCC[C@@H](Cc1ccccc1)NC(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",3.6878,0.832267480837,2.622912109680458
"CCOCCSc1ccc(N)cn1
",1.7924,0.58272286861,2.386791517160594
"Cc1cc(NC(=O)C(=O)N[C@H](C)CCC2CCCC2)c2ncccc2c1
",3.95682,0.772075521963,2.7919699824204396
"Cc1csc(Nc2cccc([C@@H]3CCCN3C(=O)c3cc4c([nH]c3=O)CCCCC4)n2)n1
",4.52462,0.546438288298,3.28996208378676
"O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccno1
",4.2814,0.504765491912,2.2471962636880707
"CCOc1ccc(C(=O)Nc2cccc(CC)c2)cc1
",3.9,0.864217344409,1.4638696415452852
"CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@@H](C)C2)SC1=S
",3.8958,0.490218488775,3.232782732175373
"O=C(NCCCc1ccccc1)c1cc(-c2cccs2)[nH]n1
",3.5008,0.669129072777,2.079313416358355
"CCOC(=O)c1c(C)nc(N)nc1COc1ccc(OC)cc1
",2.13152,0.818082557823,2.1006373691276803
"CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1C1=NC(=O)[C@@H]2C(=N1)C(C(C)(C)C)=NN2C
",3.1402,0.653407748823,3.6483681240625057
"C#CCOc1ccc(CCNC(=O)N2CC[C@H](C)[C@@H](O)C2)cc1
",1.6534,0.818968058976,3.0741950014022423
"O=C(Cc1ccncc1)NNC(=O)[C@H]1C[C@@H]1c1cccc(F)c1
",1.7143,0.850934306303,2.8845622095786805
"Cc1cc2ncn(CC(=O)N(C)c3ccccc3)c2cc1C
",3.3161400000000003,0.729548578698,2.145088865871621
"CC(C)CCO[C@@H]1CCN(C(=O)[C@H](C)NC(=O)Nc2ccccc2)C1
",2.8602,0.79071050333,2.86186220425002
"C[C@@H]1CCN(C(=O)NCC(=O)N2CCc3ccccc3C2)[C@H](C)C1
",2.4013,0.905975374566,3.003453183828104
"Cn1ncnc1C[NH2+]C[C@]1(C)CCCO1
",-0.5524,0.7561614628990001,4.537656941064958
"CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2Br)cc1
",3.6972,0.539790556668,2.011756827658658
"Cc1cccc(NC(=O)COC(=O)[C@H]2CCCC[C@@H]2C(=O)N2CCc3ccccc32)c1C
",4.18084,0.688518536137,2.9873874526502124
"Cc1ccc([C@@H](C)NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)o1
",3.58572,0.6711883216769999,3.0137064806921816
"CNc1cc(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)cc(Cl)n1
",2.80022,0.606977134695,2.420337043327238
"COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1
",3.85432,0.420542312676,2.286491956816356
"CCCSc1n[nH]c(=O)n1CCC
",1.4835,0.741311523593,2.365008980778056
"Cc1ccc(CNC(=O)Nc2nnc(C3CC3)s2)c(N(C)C)c1
",3.1116200000000003,0.871684325608,2.3974989075892186
"CC(C)=C[C@H]1[C@@H](C(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1(C)C
",2.4029,0.746119902887,3.871900056054652
"C[NH2+]Cc1ccc(Oc2cccc(Br)c2)cc1
",2.9346,0.912944857764,2.6617052003648904
"O=C(NC[C@H]1CCC[NH2+]1)N1CCCCCC1
",0.2978,0.71506936668,3.870201137102387
"C[C@@H](OC(=O)Nc1cccc(Cl)c1)C(=O)OC1CCCCC1
",4.1529,0.811783003038,2.5666743189249743
"C[C@H]1C[C@H](C)CCN1C(=O)NCCCOCc1ccco1
",3.0163,0.811747863656,3.1019138192747797
"COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1[C@@H](C(=O)OC)CC2
",4.2873,0.722761032654,2.870794866832016
"C[C@H](c1cc(F)ccc1F)N(C)C(=O)Nc1ccc(CC#N)cc1
",4.2557800000000015,0.8742578951629999,2.6934995112730142
"CNC(=O)/C(C#N)=C1/S[C@@H](Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccc(C)c(C)c1
",5.14792,0.453787571828,3.2409847386165267
"O=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)NCc1ccc2c(c1)OCO2
",2.1703,0.6732421520659999,2.310047696687961
"O=C(OCc1ccccc1)N1CC[C@H]2[NH2+]CC[C@@H]2C1
",0.9808,0.874747290159,3.784793483026468
"C[C@H]1C[C@@H](C)CCN(C(=O)C(=O)Nc2cccnc2Cl)C1
",2.5681,0.638975548185,2.9790093895665564
"CC[C@@H](O)C[NH+](C)[C@H]1C[C@@](C)(OC)C1(C)C
",0.4756,0.7348074739239999,5.367509194297641
"CCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccccc2)sc2c1CCCC2
",4.5458,0.752478174582,2.8890595344601167
"CCCN1C(N)=[NH+]C[C@H]1[C@H]1CCOC1
",-1.4876,0.6151650630100001,4.72524770761167
"C[C@@H](Sc1ncccn1)C(=O)Nc1ccc(OC(F)F)cc1
",3.1973,0.642865414902,2.543770100562691
"CCOC(=O)C[C@H](NC(=O)N[C@H]1C[C@@H]1C)c1ccc(Br)cc1
",3.151,0.746973833994,3.079571806717782
"CC(C)[NH+]1CCC(CNC(=O)CSCc2ccccc2)CC1
",1.7393,0.808062162639,3.2355914890548885
"COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc(C)c1C
",1.76164,0.816876609455,2.7242127979863007
"CCOc1ccccc1OCC(=O)N[C@@H]1c2ccccc2C[C@@H]1C
",3.5138,0.863692463696,2.7660180864446677
"CC(C)c1ccc([C@@H](C)[NH2+]CC2(CO)CCOCC2)cc1
",2.2235,0.846553287942,3.693787630073824
"O=C(OC[C@H]1CCCCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",2.9209,0.463620853493,2.603969988621751
"Cc1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1
",4.17712,0.728897955971,2.027685821916636
"CNC(=O)c1cccc(CSc2nnc(Nc3ccccc3)s2)c1
",3.9336,0.633018477072,2.023619177616391
"COc1ccccc1CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O
",0.2211,0.410965265429,4.250176961639837
"Cc1ccc(Nc2cc(C)n3c(=O)n(Cc4ccccc4)nc3n2)cc1
",3.2997400000000003,0.605603651396,2.273132874079046
"Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)c2ccccc12
",3.2938,0.541507933668,2.3114061303124327
"CCOC(=O)c1c(/N=C/c2cccc(OC)c2O)sc2c1CCCC2
",4.2684,0.613342427084,2.5206026987985286
"C=CCNc1ncnc(N2CCCCCC2)c1N
",2.0371,0.8006924645819999,2.393985840193098
"CCOCCN(C)C(=O)c1ccc(C)c([N-]S(C)(=O)=O)c1
",2.06832,0.7251222209,3.1581304336189824
"NC(=O)c1cncc(N2CCC(OCc3ccc(F)cc3)CC2)n1
",1.9002,0.91091744091,2.3138194260635974
"CCc1nn(C)cc1C(=O)NC1CC[NH+](CC(N)=O)CC1
",-1.7551,0.637577088648,3.9255507822358826
"C=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC
",3.1595,0.614259777627,2.2047814217028865
"CC1(C)C[C@H]([NH2+]C[C@H](O)C2CCOCC2)C(C)(C)O1
",0.6834,0.805277768008,4.670601745917423
"Cc1ccc(/C=C(/C#N)C(=O)c2c(C)[nH]c3ccccc23)o1
",4.1676199999999985,0.4295300014940001,2.429464300114798
"COc1ccc(OC)c(NC(=O)N2CC[C@@](C)(O)[C@@H](CC(C)C)C2)c1
",3.3547,0.8381618407670001,3.1138161861504745
"Cc1cc(C(=O)CN2CCN(CCO)CC2)c(C)n1Cc1ccccc1
",1.94584,0.775855093599,2.0612313605655324
"O=C(NCCCc1cccc(Br)c1)NNC(=O)[C@H]1CCCO1
",1.8911,0.5505820030259999,2.686551702831391
"COC[C@@H](C)[NH2+]CC(=O)Nc1ccc(F)cc1C
",0.67092,0.7987838587430001,3.4814949490305818
"C[C@@H](NC(=O)C[S@](=O)Cc1nnnn1C1CC1)c1ccccc1
",1.1341,0.8308425304699999,3.2763445872010597
"COC(C)(C)[C@@H]([NH3+])c1ccc(C(C)C)cc1
",2.518,0.833529005138,3.3513757220918663
"CCCc1nn2c(=O)cc(COc3ccc(/C=C4/C(=N)N5N=CSC5=NC4=O)cc3)nc2s1
",2.93147,0.534099177475,3.1940493045074314
"CCCOc1ncnc(N[C@H](C)c2ccccn2)c1N
",2.4157,0.8403153371050001,2.854890931088125
"CC[NH+]1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)CC1
",-0.83668,0.7044552406010001,4.336287200181672
"C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCOCC3)c1)c1ccccc1O2
",2.9286,0.844189488434,3.93836993459106
"C[C@@H](Cn1cccn1)NC(=O)N[C@H](C)c1ccc2c(c1)OCCO2
",2.1032,0.8835759816709999,3.0704649091871428
"CC(=O)OCCCCSc1nc2ccccc2s1
",3.7317,0.446144752004,2.0790577336842238
"CC(C)COc1cccc(C(=O)N2CCN(C(=O)C[NH+](C)C)CC2)c1
",0.1503,0.816924636174,2.779290032163264
"COc1cccc(-c2nnc([O-])o2)c1
",0.8188,0.713463323416,2.585149816461369
"C[C@@H]1CN(c2nc(Br)cs2)C[C@@H]1C(=O)[O-]
",0.7278,0.8192191443060001,4.182844724775982
"O=C(/C=C/c1ccccc1)NCCc1ccccn1
",2.4537,0.83009437222,1.8233747677003402
"O=C(/C=C/c1ccc(Br)cc1)c1cccc(N2CCCC2=O)c1
",4.472,0.562745082935,2.0546425701766324
"CC[C@H]1CO[C@@H](C)CN1CCC1([NH3+])CCC1
",1.0404,0.790054206298,4.286415667197934
"O=C([O-])[C@@H](Cc1ccccc1)Nc1ccc(Cl)c(Br)c1
",2.8756,0.892085783293,2.804833701475633
"O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
",4.34,0.591067578846,2.8660397255267758
"O=C(CS(=O)(=O)c1ncccc1Cl)N1CCc2ccccc21
",2.0980000000000003,0.86397993515,2.3955590891966825
"O=C(NCCc1nc[nH]n1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
",0.3167,0.7985230379549999,3.0861532662137257
"CCCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(C)C2=O
",1.7062,0.72977644596,3.0707981895465184
"Cc1c(C(=O)NCc2ccnc(OC3CCC3)c2)cnn1-c1ccccc1
",3.4370199999999995,0.714075791617,2.2327289204179035
"[NH3+][C@@H]1CC[C@H](n2ccnc2-c2cccs2)C1
",1.9471,0.852601603574,4.0152083468586985
"CC(C)n1cc([C@H](C)N[C@H](c2ccccc2)c2ccccn2)cn1
",4.2992,0.7058131847300001,3.124328454337645
"CCCCCC(C)(C)CNC(=O)N1CCS(=O)(=O)[C@@H](C)[C@H]1C
",2.8099,0.7557121358230001,3.814628383615573
"CCNC(=O)CNCc1c[nH+]cn1C1CC1
",-0.1372,0.7273409120409999,3.6483453984252554
"C[NH2+]C1CCC([NH+](C)[C@H]2CCCC[C@H]2C(C)(C)C)CC1
",1.6104,0.7916001869570001,5.580812846321066
"Cn1ncc2c1CCC[C@@H]2[NH+](C)Cc1cn(-c2ccccc2)nc1-c1cccnc1
",2.7601,0.558380543747,3.984426014797584
"CCOCCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)cc1)C3=O
",3.8899,0.5066098477650001,2.6502528336091373
"Cc1cc(-n2cccn2)ccc1CN1CCN[C@@H](C(=O)NC2CC2)C1
",1.23312,0.870467549399,2.9565100763267704
"CC(C)N/C([O-])=C(\C#N)C(=O)c1ccc(C(C)(C)C)cc1
",2.26028,0.399157704702,2.785120263788814
"Cc1cc(S(=O)(=O)N2CCCC[C@@H]2[NH3+])sc1Br
",1.56162,0.896120249822,3.838901090887005
"C[C@H](CO)NC(=O)NCCc1c[nH]c2ccc(Cl)cc12
",2.0438,0.684334924535,2.6108589762009067
"C[NH2+][C@@H](C)c1cc(F)ccc1OCc1ccno1
",1.6469,0.886049070725,3.6883664607121784
"COCCC(=O)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1
",2.5406,0.8447790306309999,2.859856716567654
"O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(N2CCOCC2)c(Cl)c1
",1.315,0.633168858169,2.4272445189502068
"COCCOc1ccc([C@@H](C)NC(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1OC
",3.613,0.7198873966329999,3.1480959398405757
"COC(=O)c1c(N)c2cc(F)ccc2n1C
",1.6862,0.752769007035,2.2693534842928766
"CC(C)n1nccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",3.3663,0.58438294879,2.290499109914249
"C[NH2+][C@@H]1CC[C@H](C)C[C@H]1Cc1nccs1
",1.6836,0.839894889001,4.705014752592545
"C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N(Cc3ccco3)Cc3ccco3)ccc2Cl)C1
",4.7892,0.467671170474,2.8820835791648296
"O=C(Nc1nc2c(s1)CCCC2)[C@H]1CC(=O)N(c2ccccc2)C1
",3.0135,0.923389823961,2.6140943364478377
"Cc1nnc(N[C@@H](c2ccccc2)c2cccc(S(C)(=O)=O)c2)s1
",3.45152,0.739257267896,2.6674354224206898
"Cn1cc(/C=C/C(=O)c2ccsc2)c(-c2cccs2)n1
",4.1062,0.5165215100330001,2.622561949237591
"C[NH+](C)[C@H](CNC(=O)CCc1ccccc1)c1cccs1
",1.6827,0.8081083601119999,3.303761306736144
"CC[C@H](O)C[NH+]1CCC(NC(=O)CC(C)(C)c2ccccc2)CC1
",1.2887,0.7122731209250001,3.937230938055187
"Oc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc1
",2.2481,0.90196083452,2.816740710074212
"CO[C@@H]1CCCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)C1
",2.7921,0.678535150425,2.5806125603830186
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)C1
",1.3373,0.880105661683,3.963686250644303
"CSC[C@H]1CCN(C(=O)N[C@H](c2nc(C)cs2)C2CC2)C1
",3.29712,0.887659263167,3.544483480291728
"Cc1csc(CN2CCS[C@@H](C)[C@@H]2C)n1
",2.77732,0.788504453247,3.6592394714926804
"C=C(C)[C@@H]([NH2+]C)c1ccc(Br)cc1
",2.2595,0.7832398713400001,3.869388535213899
"COc1ccc(-c2n[nH]cc2C[NH2+][C@@H]2C[C@](C)(OC)C2(C)C)cc1
",2.3523,0.855278353572,4.3875370900886566
"CCS(=O)(=O)N1CCN(c2ncc(Cl)cc2F)CC1
",1.3458,0.854872248888,2.3006566358322083
"CNC(=O)c1cc(NC(=O)c2cn(C)nc2-c2cccs2)ccc1F
",2.8996,0.746692024824,2.2645492581546627
"Cc1cnc(Cl)nc1NCC[NH+](C)C1CCCC1
",1.30762,0.801307271155,4.242758315915799
"CC(C)CCOc1cccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c1
",5.4712,0.563968520663,2.809843267165858
"COc1ccc(OC)c(-c2csc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)n2)c1
",4.9958,0.512188550213,2.511010323469071
"O=c1n(CCc2ccccc2)c2sc3c(c2c2nc(-c4ccco4)nn12)CCCC3
",4.4872,0.414221423356,2.6312270145878043
"O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1ccc(O)cc1
",2.8588,0.718230601602,1.77332078258922
"COCCN(Cc1cc(C#N)cs1)Cc1ccc(F)cc1Cl
",4.06088,0.735448615275,2.4812600817525152
"Cc1cc(C(=O)N[C@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)c(C)n1C1CC1
",2.8056400000000004,0.833724218223,4.132548298008723
"C/[NH+]=C(/NCc1cccc([N+]2=CCCC2)c1)N1CCC[C@H](C)C1
",1.0831,0.503752061968,4.242325966740493
"CSc1ccc(O[C@@H](C)C(=O)/N=c2\[nH]nc3cc(C)ccn23)cc1
",2.58752,0.738018607025,3.426850128303041
"NC(=O)c1cccc(NC(=O)NCc2cccc(OCC(F)F)n2)c1
",2.1461,0.713625752908,2.322505302110708
"Cc1cc(N(C)C)ccc1NC(=O)C(=O)N[C@@H](C)CC(=O)NC(C)C
",1.4189200000000002,0.685306785211,2.6946773840190783
"CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccccc3)c2c1=O
",5.0783,0.225403829545,2.238976450764492
"CONC(=O)c1ccccc1SCc1nnnn1-c1ccccc1
",2.2458,0.548189976621,2.277118518275733
"CCOc1ccccc1[N-]C1=NC(=O)/C(=C\c2cccnc2)S1
",4.1560000000000015,0.761601134796,3.2767507947878407
"O=C(Nc1ccc(C[NH+]2CCCC2)cc1)Nc1ccccc1[N+](=O)[O-]
",2.4175,0.5763180707419999,3.1070012361766426
"c1cn(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cn1
",2.1771,0.800548341628,2.444809371172772
"CCOC(=O)C(=O)NNC(=O)c1cc(C)c(-c2ccc(F)cc2)s1
",2.18672,0.506372180018,2.3330593774165926
"N#Cc1c(NC(=O)CN2CCOC[C@H]2C#N)sc2c1CCCCC2
",2.05156,0.851708948524,3.231389386615064
"C[C@@H]([NH3+])c1nnc(CC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)s1
",3.3801,0.912411371186,6.11883784795796
"CNc1cc(C(=O)N(C)[C@H](C)c2ccc([S@@](C)=O)cc2)cc(Cl)n1
",3.3473,0.809909098121,3.3349140679213853
"CCN(CC)S(=O)(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)cc1
",2.60772,0.7985045951649999,2.403654624891613
"Cc1cc(C)cc(NC(=O)C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1
",2.9811400000000003,0.833505505997,2.683299051426223
"CC(C)COc1ccccc1NC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",2.0047,0.890360374147,4.7958842125446495
"CCC(O)(CC)CNC(=O)c1cc(Cl)ccc1[N-]S(C)(=O)=O
",2.5857,0.7896126248469999,3.3755087683273404
"COC(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)OC
",2.4357,0.704563893987,2.4764740387080995
"CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1
",2.8531,0.7820762958759999,1.8578987278154369
"CNC(=O)[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
",2.7162,0.906391506585,2.752192845197684
"O=C(c1ccc(Cl)cn1)[n+]1ccccc1Nc1ccccc1
",3.4546,0.737580157298,2.6413445110329103
"CCc1ccccc1-n1cc([O-])c(C(=O)NCCN2CCOCC2)n1
",0.5703,0.8450572754510001,2.686589697715103
"CC(C)[C@@H](C)CC(=O)N[C@H](C)c1ccc(NC(N)=O)cc1
",3.0366,0.743911436359,2.758856566527527
"CCCNc1nc(-c2cc(Cl)cs2)nc(C)c1CC
",4.55122,0.8403888575990001,2.6969766648597844
"Cl[C@@H]1NC=Nc2cc(N3CCOCC3)ccc21
",2.0236,0.615969889402,3.540734883529145
"CSc1ncc(C(=O)NCc2cccc(Cl)c2)c(-c2ccccc2)n1
",4.4489,0.509944436017,2.045193543868949
"O=C(NCCN1CCOCC1)Nc1ccc2c3c(cccc13)CC2
",2.3921,0.907825972922,2.203319911248956
"CC(C)[C@@H]1C[NH+]2CCC[C@@H]2CN1CCc1ccc(Cl)cc1
",2.27,0.898342083513,4.449242069963193
"C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc3c(c2c1=O)CCC3
",3.7717,0.190397305415,2.441656476177105
"COc1ccc(N[C@H](C)C(=O)Nc2cc(F)ccc2C)cc1Cl
",4.23522,0.823990359655,2.2765593274096747
"O=C(CC/N=C(\O)c1ncccc1O)NCCc1ccc(F)cc1
",1.9799,0.536789836014,2.4166115370216943
"CNC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCO[C@@H]2C)c1
",2.0631,0.90102419037,2.9931119382899904
"O=C(Nc1cccc(-c2nnco2)c1)N1CCCCC[C@@H]1c1ccncc1
",4.2808,0.719919637457,2.831093648141996
"Cc1ccccc1NC(=O)C(=O)NCCCc1nc2ccccc2[nH]1
",2.55882,0.49318687289,2.009489697715104
"C=CCSC1=N[C@@H](c2ccccc2)/C(=C(/[O-])OCC)C(C)=N1
",3.0858,0.611959538337,3.8455140211582237
"C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H]2C)CC(C)(C)C1
",2.9734,0.758368763937,3.5429069428905127
"C[C@H](CC1CC1)[NH2+]C[C@H]1CN(C)CCO1
",0.069,0.719242676379,4.4655010099542185
"Cc1cc(=O)c(C(=O)N2CCC[NH+](C(C)C)CC2)nn1-c1ccccc1F
",0.8192200000000001,0.8806024899670001,3.7329194942958415
"CC(=O)C1=C(C)C(C(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)=N[C@H]1C
",4.70092,0.435820070632,3.420394450765639
"Cc1cccc(C(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)c1
",4.52392,0.723016991725,1.740324291958462
"C/C(Cl)=C/Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
",2.6653,0.500189461399,2.8710010387610967
"CC[C@@H]1COCCN1Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1
",4.60622,0.569902702454,2.896645082190645
"CCc1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1
",0.7092,0.884757066616,2.0739291484634617
"Cc1ccc(Cn2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)cc1
",3.36552,0.544805967073,1.935233654145716
"CC1CCN(C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)CC1
",1.2753,0.81745114925,4.192770906286129
"Cc1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)o1
",2.49322,0.609111254989,2.1277501048482765
"CCCCCO[C@@H]1CCC[NH2+]C1
",0.919,0.622260634388,4.216955401557965
"O[C@@H](CNc1nccc2occc12)COc1ccc2c(c1)OCO2
",2.4083,0.718505430044,2.916099038506344
"COC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1
",1.4551,0.827772195245,2.662854088805478
"C[C@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)[C@@H]2CSC(=O)N2)C1
",1.1886,0.746405814141,4.670564633296287
"C[C@H]1CN(CC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)C(C)(C)CO1
",2.4266,0.869406707278,3.866164031294188
"C/C(=C/C(=O)O[C@@H]1CC[C@H](S(C)(=O)=O)C1)c1ccccc1F
",2.7379,0.627166917979,3.3574612483370583
"CCOc1cccc(C(=O)N[C@H](C)c2cc(OC)c(OC)cc2C)c1
",3.90192,0.800929981452,2.3096399258250973
"CCC(=O)Nc1cccc(C(=O)Nc2nc(C)cc(C)n2)c1
",2.69424,0.904659109496,1.9101702676533403
"COc1ccccc1[C@@H]1CCCN1C(=O)COCCc1ccccc1
",3.618,0.704860844424,2.386308996242469
"CC1(C)CCC[NH+](C[C@H](CS)C(C)(C)C)C1
",2.2834,0.703595376275,5.220640542322809
"Cc1cc(C)cc(NC(=O)N(Cc2ccsc2)C2CC2)c1
",4.56144,0.8428019065279999,2.22182249918054
"[NH3+]CCC(=O)NCC1CC[NH+](Cc2cccc(F)c2F)CC1
",-0.4921,0.677561059111,4.054924597881547
"CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCCC2)ccc1OC
",1.2389,0.83677512644,2.165874681272508
"CC[C@@H](NC(=O)N(C)C[C@@H](C)O)[C@H]1CCCO1
",0.9662,0.768104809867,3.6792784092980018
"COCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@H]1c1ccc(OC)cc1
",3.0091,0.617362201997,3.16769881118724
"C[NH+](C)CCNC(=O)C1CC[NH+](Cc2cc(F)c([O-])c(F)c2)CC1
",-1.906,0.600440585344,4.839085251542466
"CC(=O)NCC(=O)N1CCC[C@H](c2nncn2-c2ccccc2)C1
",1.1094,0.923993398028,2.8052168113642253
"COc1ccc(/C=C2\SC(=O)NC2=O)c(OC)c1
",2.0277,0.8511368521089999,2.200531425991913
"CCn1c([C@H](C)[NH2+][C@H](COC)C2CC2)nc2ccccc21
",2.1056,0.851129946319,3.902441759300855
"c1ccc([C@@H]2C[C@H](NC[C@@H]3CN(C4CC4)CCO3)c3ccccc3O2)cc1
",3.7043,0.852604895238,3.4049111421382774
"C[C@H](c1ccccc1)N1CC[C@H]([NH+]2CCC(NC(=O)NC3CCCCC3)CC2)C1
",2.5011,0.711698605897,3.994604758372885
"Cn1cccc(NC(=O)C[C@H](O)c2ccc(Cl)cc2)c1=O
",2.1009,0.912123264162,2.5421466913515283
"NC(=O)c1c(N)sc2c1CCC1(CCCCC1)C2
",2.8684,0.8123005396999999,3.2921031122958886
"CC(C)CN1CCO[C@H](COC(=O)c2ccc(F)c(F)c2)C1
",2.4784,0.7823383652310001,2.6497507660632404
"CCO[C@H](C)C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
",2.7589,0.8529820111059999,2.4107264281061145
"CCCCc1ccc(NC(=O)Cn2cccc2C=O)cc1
",3.2819,0.77978217083,2.0794428512014007
"CCO[C@@H]1C[C@@H](N(C)c2ccc(C(=O)NC)n[nH+]2)C1(CC)CC
",1.6753,0.836153972379,4.7251076641241365
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCCCC[C@@H]1c1cccn1C
",4.58092,0.769625670855,3.2567996857076675
"Cc1noc(C)c1[C@H](C)NC(=O)c1ccc(-n2cncn2)cc1
",2.36314,0.7997618635160001,2.8178445006979267
"COCC[C@@H](C)NC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",-0.5948,0.646183010682,4.213545900640679
"CC[C@](O)(C(C)C)[C@@]1(C[NH3+])CCOc2ccccc21
",1.7459,0.876705687614,4.3144547044973045
"C[C@@H]1CCCC[NH+]1CCCCNC(=O)NCc1ccc(Cl)nc1
",1.7717,0.527413369389,4.107358013774485
"CN1C[C@@]2(CCCN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C2)OC1=O
",1.2224,0.887004129645,3.7198291863959336
"O=C(CCn1cc([N+](=O)[O-])cn1)NCC1(O)CCSCC1
",0.5557,0.597401343925,2.903647010262677
"O=C(CNC(=O)C(=O)Nc1ccc(Cl)nc1)NCCc1ccccc1
",1.1486,0.537828577199,1.99771147452984
"CCC[C@H](NC(=O)[C@@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1)c1ccccc1
",1.2517,0.782002363191,4.749321663639211
"CC(=O)c1ccccc1NC(=O)c1ccn(-c2ccccc2F)n1
",3.4663,0.731674454298,1.9813984148497459
"CSc1nc(Cl)c2sc3c(c2n1)COC(C)(C)C3
",3.9179,0.439011338505,3.2590394259919147
"COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1
",3.23964,0.857855085571,2.0918083356175075
"COc1ccccc1OCC(=O)N1CCN(CCO)CC1
",0.2105,0.832700216999,1.7852928512014008
"O=C(c1ccc(=O)n(Cc2ccccc2)n1)[n+]1ccccc1NC1CCCCC1
",3.0122,0.6741622783750001,2.70527849618186
"COc1ccc(N2CSC3=C(C#N)[C@@H](c4ccccc4)CC(=O)N3C2)cc1
",3.91468,0.784582133777,2.923782287195252
"O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccsc1
",3.9605,0.728261969868,2.200640009565415
"CC[C@H](Br)C(=O)Nc1cc(C)on1
",2.09502,0.835221173447,2.8622944692798327
"CCc1ccc(C[C@H](O)C2([NH+](C)C)CCC(C)CC2)nc1
",1.6408,0.872651141602,4.048128388964259
"O=C(Oc1ccc(F)cc1Cl)c1cnc2ccccn2c1=O
",2.7062,0.535771900103,2.180624349742589
"C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1
",3.1988,0.8350114445469999,2.308603458331806
"C[C@@H](Oc1ccccc1F)C(=O)N1CCCCC1
",2.6055,0.823740165626,2.2091492661420435
"Cc1ccc(NC(=O)COC(=O)C2C[C@H](C)O[C@H](C)C2)c(Cl)c1
",3.33372,0.838876253432,3.134049211515848
"CC[C@@H]1CC[C@@H]([NH+]2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)C1
",1.6232,0.887864244014,3.9612464296021344
"O=C(N[C@@H]1CCSc2ccccc21)[C@@H]1CCCO1
",2.5187,0.8894604792630001,3.0561220689564412
"C[NH+](Cc1ccccc1CNC(=O)N1CCO[C@H](C(N)=O)C1)C1CCCCC1
",0.4297,0.6731845609739999,3.9933463973514263
"O=C(Nc1ccc2[nH]c(C(F)F)nc2c1)NC(CO)CO
",0.9752,0.574653811862,2.5457266443048496
"[NH2+]=C([C@@H]1CSCCO1)N1CCCC1
",-0.6282,0.472633388477,4.097235533478791
"CC(=O)N1CCC([NH+](C)Cc2csc(C(C)C)n2)CC1
",1.2921,0.919447637988,4.076077048128978
"COc1cc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)ccc1OC(C)C
",3.80994,0.7640640884659999,2.007569083124201
"Clc1ccc2oc(SC3CCCC3)nc2c1
",4.5159,0.752884326439,2.357809031813144
"C[C@H]([NH2+][C@H]1CS[C@H](C)C1)C1CCCCC1
",2.4126,0.7847352517030001,4.789679153308108
"COc1cc(-c2onc(C)c2C(=O)NCc2ccc(F)cc2F)cc(OC)c1OC
",3.88402,0.606674964244,2.3572610577613595
"C[C@H](CCc1cccc(F)c1)[NH2+]C[C@@H]1C[NH+](C)CCN1C
",-0.4611,0.757303585328,5.0608458509279926
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](CC(=O)N(C)c2ccccc2)C1
",1.1435,0.8329515484059999,4.2238356601752844
"COc1cccc2cc(C(=O)NC[C@H](O)C3CCCCC3)c(=O)oc12
",2.4726,0.812247328842,2.734173375351689
"CC[C@@H](C)n1ncc(C(=O)N2CCC(C(=O)N(C)C(C)C)CC2)c1C1CC1
",3.4505,0.7499386268260001,3.1233719200071164
"Brc1ccc(-c2cnc(C[NH2+]Cc3cccs3)s2)o1
",3.4907,0.7435926061020001,3.678475042425616
"O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCc1ccccc1Cl
",1.1444,0.8591039418780001,4.3869029647830615
"Cc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@]31C(=O)N(C)c2ccc(Br)cc21
",2.57832,0.600758253611,4.252890314093367
"COc1cccc(/C=C/C(=O)NCCNC(=O)c2ccco2)c1
",1.8476,0.6075327825119999,2.060573339407401
"C[C@H]1CCCC[C@H]1NC(=O)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
",1.93718,0.875424200573,4.221827631302379
"Cc1cccc(CN(C(=O)Cc2csc(N3CCCC3=O)n2)C2CC2)c1
",3.3120199999999995,0.7710412170640001,2.414420549754721
"C[C@H]([NH2+][C@H](C)c1ccco1)C(=O)OC(C)(C)C
",1.6342,0.8207729847390001,4.061037549913936
"CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@](C)(CC)C(=O)[O-]
",-2.2974,0.527252020641,4.5114605746673
"Cc1ccccc1O[C@H](C)C(=O)N1CCCC1
",2.38472,0.8023196556479999,2.1509408066060693
"C[C@H](CCC1CCCC1)NC(=O)/C(C#N)=C\c1ccco1
",3.661680000000001,0.623594782095,2.945418229813068
"CC[NH2+][C@@H](C)[C@@H](C)c1nc([C@@H]2CSCCO2)no1
",0.9494,0.876958031702,5.0450568619482805
"Cc1nonc1[C@@H]1CCCN1C(=O)c1cn(-c2ccccc2)nn1
",1.93602,0.7353148695020001,3.0113444463379486
"COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1
",4.82022,0.634050347198,2.1866307411460633
"CC(=O)Nc1ccc(F)c(NCC(=O)NCc2cccc(Cl)c2)c1
",3.1658,0.739295840212,1.8956401518660242
"CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(O)c(OC)c1
",2.9632,0.542176475818,3.318164140778885
"O=C(Cc1cccs1)Nc1ccnn1Cc1ccccc1Br
",3.9366,0.7086623148669999,2.223649318725218
"O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1noc(C2CCCC2)n1
",0.3741,0.631848344009,3.080935874909377
"Cc1ccc(-[n+]2noc([O-])c2C[NH2+]Cc2ccc(F)cc2)cc1
",0.73602,0.7181919661939999,3.728409703043764
"COc1ccc2nc(SCc3ccc(-n4cccn4)cc3)[nH]c2c1
",4.0495,0.538348743755,2.192196184271708
"Cc1cc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)on1
",-0.056379999999999986,0.8180713230600001,3.8867267806831656
"CC[C@@H](c1nc(-c2cccnn2)no1)n1cccn1
",1.7225,0.7119291784909999,3.3954962452131072
"OCC[NH+](Cc1ccccc1)Cc1nc(-c2ccc(Cl)cc2)no1
",1.9674,0.691304243187,3.498489721063222
"C[C@H]1CC=CC[C@H]1COCc1cccc(Cl)n1
",3.8539,0.579989689886,3.409020030290701
"CCOC(=O)/C=C/COc1ccc([N+](=O)[O-])cc1F
",2.232,0.34311137589100005,2.2550761624594284
"CC(C)[C@H](C[NH2+][C@H](C)c1ccoc1)[NH+](C)C
",0.0731,0.7266368723309999,5.543225489933338
"C=C1c2ccccc2C(=O)N1CC(=O)NC[C@@H](O)c1ccccc1Cl
",2.6163,0.862224352528,2.643779581821276
"COC(=O)[C@@]1(F)CCN(C(=O)Cc2cccc(O)c2)C1
",1.0483,0.8523981269230001,2.994971873303804
"O=c1c2ccccc2nc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1Cc1ccco1
",5.0335,0.253609136884,2.3214377695364643
"NC(=O)COCCNC(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1
",1.1707,0.739919359181,2.91221335687141
"CC[C@H](CSC)N(C)C(=O)NCC1(c2c(F)cccc2F)CC1
",3.7794,0.79338704525,3.3722229927765675
"CC[C@H](NS(=O)(=O)c1sc2c(c1C(=O)[O-])CC[NH2+]C2)c1cccnc1
",-0.4443,0.7303516539820001,4.31305606533776
"Cc1noc(Cl)c1CCC(=O)OC[C@@H]1CC(=O)N(C2CC2)C1
",2.12312,0.751521626101,3.2053742212965317
"C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2
",0.1724,0.543308053274,3.157538861594704
"COc1cccc(C[C@@H](C(=O)NC[C@@H]2CCOC2)n2nnnc2C)c1
",0.92662,0.814482657143,3.2164845119423298
"COc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4cccc(Cl)c4C)c(C)c32)c1
",5.28114,0.483332092818,2.5027487377058115
"Cc1ccc2c(c1)CCCN2C(=O)Cc1csc(Nc2ncccn2)n1
",3.50702,0.748675331013,2.446748315374592
"O=Cc1ccc(OC[C@@H]2CSc3ccccc32)c(Cl)c1
",4.4208,0.748613099158,2.9141223145866584
"Cc1cc(C)cc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
",3.91574,0.77118984742,2.488579106177518
"COc1cc(C(=O)N(C)C)ccc1NC(=O)N(C1CCCC1)C1CC1
",3.3359,0.873938872942,2.238766286343868
"Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@H]1C(N)=O
",1.67692,0.928343255584,2.559167584259514
"CCCc1noc(C[NH+]2CCC([C@H](O)CC(C)C)CC2)n1
",1.224,0.803617133957,4.385102623554917
"CCOC(=O)Nc1cccc(C(=O)Nc2cccc(Br)c2)c1
",4.2698,0.8178656643559999,1.7006295606607031
"CCCCOC(=O)CSc1nccn1C
",1.8555,0.42605784979,2.1521946572654542
"CCc1cccc(C(=O)N2CC[C@H](C)[C@H](O)C2)c1O
",1.7975,0.861037173484,2.972844941183695
"CC(C)c1cc2ccccc2[nH+]c1N
",2.3595,0.7317104439390001,3.467602479183263
"C[C@@H](CNC(=O)NC[C@H]1CCC[C@H](O)C1)N1CCc2ccccc21
",2.2879,0.7769331701629999,3.323413527768535
"CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1OCC
",4.64652,0.548057022025,2.110317346453406
"[NH3+]CC#Cc1ccc(NC(=O)C[C@@H]2CCCCO2)cc1F
",1.3168,0.834082967324,3.318576691351528
"CC[C@@H](C)[C@@H](C)NC(=O)N[C@@H](C)c1cn(C)nc1C
",2.52332,0.8587493451980001,3.352609854594003
"C[C@H](OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)[C@@H]1CCCO1
",2.5048,0.473712021742,3.3221488851855687
"C[C@](O)(c1ccc(Br)cc1)[C@]1(C#N)CCOC1
",2.58688,0.910024358887,3.876051821599696
"N#C[C@@]1([C@]2(O)CCCOC2)COc2ccccc2C1
",1.67298,0.839849029076,3.9305231283811133
"O=C(C[C@@H]1COc2ccccc2NC1=O)Nc1ccc2c(c1)OCCO2
",2.4337,0.88401446262,2.7841149490469874
"Cn1cccc1C(=O)NNC(=O)c1cc2ccccc2cc1OC(F)F
",2.8545,0.698693114208,2.331206728662817
"COc1ccc(O[C@H](C)CNC(=O)c2ncoc2[C@H]2CCCO2)cc1
",2.732,0.825753025106,3.2729537427115583
"C[C@H](NC(=O)NNc1ncccn1)c1cccc(N2CCCC2)c1
",2.4641,0.734944145606,2.73081345732696
"Cn1cccc1C[NH+](C)C[C@H]1CC=CCC1
",1.3961,0.7409826745020001,4.606994627368199
"C=CCNc1c(C(=O)OC)c(=O)[nH]c2c(Cl)cccc12
",2.5660000000000003,0.66950608422,2.5384654457410867
"Cc1ccc2oc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2c1
",2.85322,0.6950340844740001,2.806469721016489
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1
",5.60702,0.3933026253,2.635080468475042
"C[NH2+][C@H](CSc1ccccc1Cl)C1CCOCC1
",2.4205,0.8415098042479999,3.68341583418938
"CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1
",2.2451,0.8458045342749999,3.0405651080490523
"COc1cccc([C@H](CO)NC(=O)c2ccccc2O)c1
",1.8642,0.789143792098,2.284636391481905
"CC(C)(CNC(=O)C(=O)Nc1ccc(C(N)=O)c(F)c1)c1ccncc1
",1.3521,0.7076927277770001,2.377214321533
"CCOCc1ccc(NC(=O)Cc2nc(-c3ccccc3)oc2C)cc1
",4.3677199999999985,0.658175632952,1.974552566386736
"CNC(=O)CNC(=O)CNC(=O)c1cc2ccccn2n1
",-1.0737,0.685209625293,2.39178990465642
"Cc1cccc(-c2ccoc2Br)c1
",4.017519999999998,0.7035321458949999,2.1681083570774344
"Cc1nnc(S[C@@H](C(=O)N2CCCc3ccccc32)C(C)C)s1
",3.94262,0.759307169802,2.985052784721596
"Cc1nc(S[C@@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)N1CCN(S(C)(=O)=O)CC1
",1.57792,0.534166736257,3.02603678855097
"COc1ccc([C@@H]2C[C@H]3CN(Cc4ccc(C)o4)C(=O)[C@]34CCC[NH+]24)c(F)c1
",2.2566200000000003,0.8802925145999999,5.14543985235497
"COc1ccc(-c2cnc(Br)cn2)cc1
",2.9147,0.82976117499,1.9579223853513223
"COc1ccc(CNC(=O)N[C@H](C)[C@H]2CCCO2)c(OC2CCCC2)c1
",3.3833,0.764949506727,3.0694324575370397
"CC(C)c1nncn1CCNC(=O)COc1cc(F)ccc1F
",1.8749,0.8494893854000001,2.430128234512294
"O=C(Nc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1ccccc1
",5.497999999999998,0.605594863059,1.6428960175301892
"CC[C@H](C)Oc1cccc(C(N)=O)c1
",1.9628,0.798640751831,2.223048838797732
"COc1ccc(CSc2ncccc2C(=O)[O-])cc1
",1.746,0.783066168022,2.291418174293748
"CC[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1F
",2.5559,0.907606961485,2.4253911067072504
"Cc1cc(NC(=O)C(=O)NC[C@H](O)c2ccccc2Cl)ccc1F
",2.57582,0.739775055386,2.4877897210632227
"c1ccc(CCC[NH2+]Cc2ccc(-n3ccnc3)cc2)cc1
",2.5685,0.665848012924,2.845538042501442
"Cc1cccc(N2CCN(c3c(C#N)cnc4ccc(OC(F)F)cc34)CC2)c1
",4.3429,0.6312428199369999,2.4098608436713658
"O=C([O-])[C@H]1CC[C@@H](CNc2cccc(F)c2[N+](=O)[O-])O1
",0.4433,0.633877435629,3.676286204024256
"N#Cc1c(N)sc2c1CCN(C(=O)CN1C(=O)CCc3ccccc31)C2
",2.06608,0.8847026411299999,2.5836336474678205
"Cc1ccc([C@H](NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
",4.3730400000000005,0.60567477967,2.3800287804330797
"CN(CC(C)(C)C[NH3+])C(=O)c1c(F)cc(F)cc1F
",1.444,0.8968636019399999,3.1599390534146266
"CC(C)(C)OCC[C@@H]1CCC[C@]1([NH2+]C1CC1)C(=O)[O-]
",0.2062,0.767872211229,4.914974300738168
"C[C@H]1CN(C(=O)CCC(=O)NCCN2CCOCC2)c2ccccc2S1
",1.7424,0.82449834765,2.8564168680753266
"CCO[C@@H]1C[C@H](NC(=O)NNC(=O)c2ccc(C)o2)C12CCC2
",1.87972,0.742964557321,3.939704725428109
"COc1ncccc1CNC(=O)NCCSc1ccc(C)cc1
",2.99012,0.598523440761,2.1096978149318755
"O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H]1Cn1cccn1
",2.5981,0.803060593473,2.752223160635273
"CCC[NH2+][C@@](C)(C[NH+]1CCC(C)(C)C1)C(=O)[O-]
",-2.2168,0.589078741083,6.195643703760087
"C[C@@H]1CO[C@@H](CO)CN1Cc1c[nH]nc1-c1ccc2c(c1)OCCO2
",1.4295,0.881590452721,3.7343186004565543
"CCN(Cc1cccnc1Cl)CC(C)(C)C[NH3+]
",1.825,0.794917831957,3.171240160435873
"C[C@@H](Cn1cccn1)C(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1
",1.2494,0.7603163397499999,3.281538500213002
"Cc1ccc(F)cc1NC(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
",3.86352,0.843875968563,2.8205574351242455
"CC(=O)N[C@H](C)C(=O)N[C@H](c1ccc(C)cc1)C1CC1
",2.08692,0.867076237566,2.7136939429519966
"CCC[C@@H]1C[NH2+]CC[C@@H]1c1ccc2ccccc2c1
",3.3068,0.850032204035,3.8027514500594335
"Cn1nc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c1NC(=O)C[C@H]2c1ccco1
",3.3011,0.487244152344,3.357537223209814
"Cc1nc(CN2CCC[NH2+][C@@H](CC(C)C)C2)sc1C
",1.94374,0.920531778749,4.110331695140538
"N#Cc1ccc(Cl)c(NCc2nccn2CC(F)(F)F)c1
",3.58258,0.914962633614,2.532978633694769
"COc1ccc(F)c(NCc2cc(C(N)=O)cs2)c1
",2.6068,0.881981195842,2.209333413771253
"CCOc1cc2c(cc1NC(=O)COc1ccccc1F)O[C@H](C)C2
",3.5653,0.84854904044,2.553309453358189
"Cc1c(NC(=O)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cccc1OCC(F)(F)F
",1.05642,0.669795253208,3.9452144009335286
"CC(C)(C)SCc1nc2c([nH]1)CCCNC2=O
",2.1174,0.8517694967030001,3.050880002462488
"CS[C@H]1CC[C@@H](NC(=O)Cc2cccc(O)c2)C1
",2.335,0.8792720335649999,3.0622828646535285
"COc1ccc(CN2CCN(C(=O)c3cc(C)sc3C)CC2)cc1
",3.33154,0.837309668548,1.9479477361167132
"COCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2cnc(N(C)C)nc2C)C1
",1.1328200000000002,0.768369533554,3.882408789842401
"COc1cccc([C@H](C)CC(=O)OC[C@@H]2CCCCO2)c1
",3.3011,0.741516546201,2.8108584346593943
"COc1ccccc1CNC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)[O-]
",1.1137,0.894056361039,3.930611176576212
"COc1ccccc1N1CCN([C@H](c2nnnn2C2CCCC2)C(C)C)CC1
",3.3161,0.747938767184,2.8514644617358678
"CCc1nsc(N[C@@H]2CCc3[nH]ncc3C2)n1
",1.793,0.876260078749,3.5309318066060684
"Cc1ccc(N2C(=O)[C@@H]([C@H]3NCCC4=c5ccccc5=[NH+][C@@H]43)[C@H](O)N[C@@H]2O)c(C)c1
",-2.25466,0.410843824316,5.065122370373462
"COc1ccc(F)cc1NC(=O)N1CC[C@H](C)C[C@@H]1C
",3.4866,0.88073733498,2.758422148080202
"COCCCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)NC1CCCCCC1
",3.1263,0.576501884297,3.019117532995653
"Cc1ccnc(-c2ccc(NCc3nccn3Cc3ccccc3)cc2)n1
",4.30892,0.536738094763,2.152974807991868
"C[C@H](C(=O)Nc1ccnc2ccnn12)c1ccc(Cl)c(Cl)c1
",3.7783,0.768787159736,2.8703562047810536
"NC1=[NH+]C[C@@H](C2CC2)N1Cc1ccccc1
",-0.3239,0.752651495265,3.5564177670034773
"c1cncc(COc2ccc(-c3noc([C@@H]4C[C@H]5CC[C@@H]4O5)n3)cc2)c1
",3.7455,0.678412766082,4.0391922798491295
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1N1CCCCC1
",3.8782,0.792065642701,3.3856380928408396
"CCN(CC(=O)NC)c1nc(Br)cs1
",1.4779,0.91589976256,2.832121476380397
"CC(C)c1ocnc1C[NH+]1CCC[C@H]1c1ccccc1
",2.718,0.922123950936,4.562922148080201
"CN(C(=O)CN1CCO[C@@H](C[NH+](C)C)C1)C1(C#N)CCCCC1
",-0.48342,0.771149923393,4.061099574662423
"CCOc1c(F)cccc1C(=O)N1CCO[C@@H](c2ccccc2Cl)C1
",4.0915,0.790154117906,2.6805829094795333
"CSc1n[nH]c(-n2ccc3nc4ccn(C[C@H]5CCCO5)c(=O)c4cc3c2=O)n1
",1.7196,0.406218113706,3.4361806298032214
"O=S(=O)(/N=C([O-])/C=C/c1cccs1)c1ccc(Cl)cc1
",2.5624,0.6387881223699999,2.8316215646222074
"C[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1
",0.8001,0.845689340418,4.316853343708663
"CCOc1ccc(C(F)(F)F)cc1NC(=O)NCCn1c(C)nc2ccccc21
",4.58392,0.601739852517,2.2061999642562675
"Cc1nc(C(F)(F)F)c(C(=O)[O-])s1
",0.8338200000000001,0.700453335625,3.20052646329554
"C[C@H](O)CC(C)(C)C[NH2+][C@@H](C)c1ccc2c(c1)OCCO2
",1.8793,0.847392756397,4.056307002298652
"N#C[C@H]1CN(C(=O)CNc2ccccc2)CCO1
",0.8494799999999999,0.870482490071,2.8628900945444102
"Cc1c(C(=O)NCCNC(=O)c2ccccc2O)cnn1C(C)C
",1.63782,0.7075352538519999,2.220200636157852
"CC(C)c1nccn1Cc1cccc(NC(=O)N[C@@](C)(CO)C2CCCCC2)c1
",4.5076,0.6139963964999999,3.1382610506019346
"O=C(NC1CCCCC1)c1ccccc1-c1nc(-c2ccccc2F)no1
",4.6052,0.7008863717470001,2.073824890757201
"Cc1ccccc1[C@H](C)NC(=O)CCCNC(=O)c1cccs1
",3.44392,0.748019077534,2.385239530283725
"C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccs1
",1.7074,0.690836083135,3.4616788225715345
"Cc1ccc(-c2nc(C[NH3+])n[nH]2)cc1
",0.5220199999999999,0.737151473274,2.9428340472305994
"CO[C@@]1(C)C[C@H](NC(=O)N[C@@H]2CCN(C)C2=O)C1(C)C
",0.7199,0.81536328375,4.072770993833928
"Cc1n[nH]c(SCC(=O)N(C)CCN(C)c2ccccc2)n1
",1.8000200000000002,0.7940220895550001,2.6768861363430863
"CCCC(=O)N[C@@H]1CCC[NH+](Cc2ccc(OC)c(OC)c2)C1
",1.1674,0.802445148666,3.9002565398637787
"COc1ccc(CCNC(=O)Nc2ccc(C)cc2Br)cc1OC
",4.13892,0.7460515107250001,1.8578132861943804
"Cc1nnc2ccc(Nc3ccc4oc(=O)n(CC[NH+](C)C)c4c3)nn12
",0.22872,0.5458017707980001,3.4254143127484826
"Cc1cccc2[nH]c([C@H]3CCCN3C(=O)c3cn4ccsc4n3)nc12
",3.5578199999999995,0.585988466447,3.1155062565164444
"Cc1nn(C)cc1[C@@H](C)NC(=O)c1cccc(N2CCCNC2=O)c1
",2.13922,0.897320491937,2.8333156257773204
"CCC[NH2+][C@H](C)c1cc(F)c(C)cc1N1CCC(C)(C)C1
",3.4048199999999995,0.864067846077,3.9954778654405967
"O=C(N/N=C/c1cc2cc3c(cc2nc1Cl)OCO3)c1ccc([N+](=O)[O-])cc1
",3.289,0.306452390863,2.4603590831242013
"CC(C)C(=O)Nc1ccccc1N1CCCC1=O
",2.4079,0.8901324421619999,1.8699323490688384
"O=C(Nc1cccc(-c2ccn[nH]2)c1)C(c1ccccc1)c1ccccc1
",4.8473,0.515388698065,2.0572355772226363
"Cc1cccc(C)c1C[NH2+]CC(C)(C)C(N)=O
",0.87834,0.793733758599,3.3825527356867098
"COc1cc(OC)cc(N2CC[C@@H]([NH+](C)Cc3ccccc3O)C2=O)c1
",1.2296,0.826089025323,3.8339819959985775
"Cc1[nH+]c(SCC(=O)N[C@@H]2N=C(c3ccccc3)CS2)[nH]c1Cc1ccc(O)cc1
",3.16162,0.486402265554,4.013819543975851
"COc1cc(/C=C/[C@@H]2C[C@@H]3CN(Cc4ccccc4OC)C(=O)[C@@]34CCC[NH+]24)ccc1O
",2.271,0.7323731576000001,4.982467762462827
"CCS(=O)(=O)Nc1cccc(NC(C)=O)c1
",1.4066,0.846498455844,1.8200200316989577
"O=c1n(CCBr)nnn1-c1ccccc1
",0.8239,0.787580209858,2.3756383066393365
"CCOc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1
",4.3177,0.358677831638,2.1868543973989816
"CC[C@@](C)([C@@H](N)c1c(F)cccc1F)[NH+](C)C
",1.2778,0.8290842951299999,4.274965941522327
"COCCOc1ccc(-c2nc(-c3cnccn3)no2)cc1
",2.2188,0.646756685137,2.164933771387941
"Cc1ccc(NC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c(Cl)c1
",4.3033199999999985,0.557071352137,2.8697858160803573
"CCc1nn(C)cc1CNCCc1ccccc1F
",2.4539,0.8091248973370001,2.2853284307040056
"[NH3+][C@H](c1ccn(C[C@H]2Cc3ccccc3S2)c1)C1CC1
",2.8981,0.912681943045,4.2595075592207845
"O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCC[C@H]1CCc1ccccc1
",2.3489,0.840881362455,2.838008051479457
"CC1=NN(c2ccccc2)C(=O)[C@]12C[C@H]2c1ccccc1
",3.583,0.8044346123,3.4439148347086395
"CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc(C)cc1
",3.31242,0.693425388083,2.249129605562718
"C1C[NH+](CCC2C[C@@H]3CC[C@H](C2)[NH2+]3)CCS1
",-0.4874,0.711637086401,7.2234205852604285
"COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2C)cc1OC
",4.47412,0.599037238803,2.111365974896911
"C[NH+](CCCNC(=O)C(F)(F)F)C1CCS(=O)(=O)CC1
",-0.8531,0.6798353823819999,4.297348039024875
"COC(=O)c1cccc(CCNC(=O)N[C@@H]2CCO[C@H]2c2ccccc2)c1
",2.8451,0.763461021577,2.9285329062427614
"COc1cccc(C2=NO[C@]3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)c1OC
",2.6696,0.754790257815,3.504487104222899
"COC(=O)[C@@]1(F)CCN(c2ccc([N+](=O)[O-])cc2Br)C1
",2.4487,0.476943207301,3.237480404772336
"COCC[C@H](Br)Cc1ccccn1
",2.4241,0.7418699914839999,2.774985648371011
"NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)CSc1ncn[nH]1
",0.2742,0.526356032573,2.612626236176641
"CC(C)S(=O)(=O)CC(=O)N(C1CC1)[C@H](C)c1ccc(Cl)cc1
",3.2152,0.784333714786,2.9035134307586343
"NC(=O)c1ccc(CNC(=O)C(=O)Nc2cnc(-c3ccccc3)s2)o1
",1.7569,0.5941550193490001,2.524501215035386
"CCOc1ccc(S(=O)(=O)N2CCC(Oc3cccnc3)CC2)cc1
",2.7124,0.7865630401629999,2.0499935438689505
"CN(CCS(C)(=O)=O)C(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1
",2.989,0.8414128314,2.9023073034808053
"Cc1ccc2c(c1)C(=O)C[C@H]([C@H]1CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)C1)O2
",1.11762,0.8471735617470001,3.3828800922212463
"CC[C@@H]1CCCC[NH+]1[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1=O
",1.4441,0.864255654228,4.473708895581781
"O=C([O-])[C@H]1C[C@H]2CCCC[C@H]2[NH+]1CC1(O)CCCC1
",-0.7426,0.739371929638,5.258407411066697
"COc1ccc([C@@H](NC(=O)[C@H](C)NC(N)=O)C(C)C)cc1
",1.5653,0.7495445963099999,2.6871705775165378
"O=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1cccc(NC(=O)[C@H]2CCCO2)c1
",4.5085,0.380664979617,2.7289950864193
"CCc1nn(CC(N)=O)c(=O)c2cc3oc(C)cc3n12
",0.59832,0.7702266283499999,2.813586005181648
"C[C@H](NC(=O)c1ccc([O-])nn1)c1ccc(F)c(F)c1
",1.3194,0.928329313148,3.1045377474296783
"COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCc2ccccc2Cl)CC1
",3.9845,0.621981646078,2.603880562797056
"CCOCCC(=O)N[C@H](c1ccc(Cl)cc1)c1noc(C)n1
",2.66362,0.789555120881,2.8498147655750987
"Cc1c(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)cnn1C(C)C
",4.03822,0.823147358263,3.0340162944897973
"O[C@@H](Cc1ccc(F)c(F)c1)c1ccc(OC(F)F)cc1
",3.8423,0.823375312876,2.454035020263996
"O=C([C@H]1NCCc2[nH]c[nH+]c21)N1Cc2cnn(Cc3ccc(F)cc3)c2C1
",0.9419,0.7337858955040001,4.057296413477925
"O=C(C1CCC1)N1CCN(Cc2ccccc2)c2ncccc21
",3.2349,0.859490528743,2.141936558278081
"Nc1nc2ccc(NC(=O)c3ccc(I)cc3)cc2s1
",3.7354,0.6314784382140001,2.011846969480507
"Cc1noc(C)c1CNC(=O)[C@@H](C)/C(N)=N/O
",0.29014,0.309838779901,3.1021204219906853
"CCCc1cn(CC2CCN(C(=O)c3cnn(CCC)c3C)CC2)nn1
",2.69792,0.7596353544600001,2.5608511110852827
"CC[NH2+][C@H](C)c1ccnc(-n2ccc(C(=O)N(C)C)n2)c1
",0.6134,0.892759883907,3.8417132696008647
"COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@@H](c1ccncc1)N2
",4.0901,0.7389077172949999,3.062793575659918
"Cc1n[nH]c(C)c1NC(=O)CN(C)OCc1ccccc1
",2.02864,0.8017871365520001,2.5349896439002286
"CCC(C)(C)NC(=O)c1cccc(-c2ccc(Oc3ccccc3OC)nn2)c1
",4.8629,0.595335865142,2.239656478744489
"CCOc1ccccc1C(=O)N1CCN(CC(=O)N2CC[NH+](C)CC2)CC1
",-0.8,0.766109910396,2.947416271528331
"O=C(NCCc1cccnc1)[C@H]1CCCN(c2nnc3ccccn23)C1
",1.6996,0.763992851381,2.805336356586816
"CCc1nc(C(=O)NCC[NH+]2CCCCCC2)n[nH]1
",-0.4442,0.7017630491429999,4.033078593874168
"CCOc1ccc(NC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)cc1
",3.22362,0.550983241071,2.2697788908165095
"Cc1nn(C)c(Cl)c1[C@H]1CCCN1Cc1nc(C2CC2)no1
",2.97942,0.857475104029,3.1881433015552467
"CCc1ccccc1OCC(=O)Oc1ccccc1OC
",3.242,0.5941939012640001,1.7161036204321682
"CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc3ccccc13)CC(=O)N2
",3.5092,0.5465567079110001,3.099486999403693
"O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCC2(CCCCC2)C1
",1.3347,0.730029454102,3.7776499764167233
"COc1cccc([C@@]2(Cc3ccc(OC)c(OC)c3)NC(N)=NC2=O)c1
",1.5949,0.8243686283,3.0644172811417127
"COc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)ccc1O
",3.2147,0.503158446746,1.882207203340604
"CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCSCC3)c([O-])n2)c1
",1.9074,0.752019009249,2.976651436363497
"O=C(Nc1ncccc1OCc1ccncc1)c1ccc2c(c1)OCO2
",3.0366,0.75378905766,2.130188730222901
"C[C@H](c1ccccc1)N1C[C@H](C(=O)N[C@@H]2CCCc3c2cnn3C)CC1=O
",2.5234,0.902752440068,3.3887277080723424
"O=C(NNc1cccnc1Cl)c1cccc(OCc2cscn2)c1
",3.5274,0.507168318689,2.387990606187822
"Cc1cc(NC(=O)[C@@H](SC[C@@H]2CCCCO2)c2ccccc2)no1
",3.96512,0.8278240403749999,3.1287338819535067
"Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)c(F)c1
",4.1078199999999985,0.872810850528,1.7898743967900383
"CCN(CCC#N)CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1
",1.96118,0.808612047914,2.846572074662422
"C[C@H](C(=O)Nc1ncccn1)[NH+]1CCC(c2ccc(F)c(F)c2)CC1
",1.5443,0.890371458498,3.8559809593170193
"Cc1nnc(-c2ccc(NC(=O)N(C)Cc3ccc(Cl)s3)cc2)o1
",4.42382,0.7131356364460001,2.300085971410832
"CS(=O)(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O
",1.412,0.635124065211,2.2013140255348027
"COc1ccc(-c2csc(NC(=O)CSc3ccc(Cl)cc3)n2)cc1OC
",5.2115,0.511508604534,2.0030348529469126
"CC(C)[C@](C)(C#N)NC(=O)CSc1ccc(-c2ccccc2)cc1
",4.50018,0.754627164497,2.5201969541286657
"CCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)c1
",3.4271,0.436568077785,3.9452334941568887
"CC(C)CC(C)(C)C(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C
",2.9644,0.839548361891,3.1711452178761768
"CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
",3.5157,0.693352350025,2.0242569263768537
"C=CCS(=O)(=O)/N=C(\[O-])CCCSC
",0.4042,0.28363363979,3.9793658247773767
"CC1(C)C(CN2CC[NH2+]C3(CCCCC3)C2)C1(C)C
",2.2505,0.813480358168,4.560837813260443
"CCc1nnc(CN2CCO[C@H](Cn3nc(C)cc3C)C2)o1
",1.34634,0.839348538169,3.0723363182160064
"Cc1c(CNC(=O)NCC(C)(C)c2ccncc2)oc2ccc(F)cc12
",4.05232,0.698939445077,2.6028815442581816
"Cc1cccc(C[NH2+]Cc2c(C(=O)[O-])c(C)n(Cc3cccc(F)c3)c2C)c1
",2.22786,0.685031626771,3.285771449988108
"CC(C)n1c([C@H]2CCCN(C(=O)NCC(F)(F)F)C2)nc2ccccc21
",4.0685,0.8552215146780001,2.9022806373060965
"COC(=O)CCN1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])[C@H](C)C1
",1.871,0.337009446787,2.769478515240797
"C[C@@H]1C[NH+](CC(=O)c2cc(Cl)ccc2Cl)C[C@@H]1C
",2.3468,0.8475975270399999,4.501025963435028
"O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC[C@@H]1CCCO1
",0.9264,0.764612974854,3.2076508099174466
"Cc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2
",4.48712,0.536886174298,2.6030747483016974
"CCn1nc(C(C)C)cc1C(=O)N(C)[C@@H]1CCC[C@@H](C)C1
",3.6771,0.8254400562399999,3.2978090824326736
"O=c1cnn(Cc2ccccc2)c(=O)n1Cc1ccccc1
",1.5016,0.7393417271449999,1.870280328340604
"Cc1cc(COc2ccc(C=O)cc2)oc1C(=O)Nc1ccc(F)c(F)c1
",4.51002,0.619252374524,2.256990941595106
"Cc1c(OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cccc1[N+](=O)[O-]
",2.96802,0.6250860136249999,2.0856507836879548
"Cc1n[nH]c2ncc(C(=O)NCc3ccccc3Cl)cc12
",2.84972,0.775458905838,2.233407466586016
"CCCCn1cnc2c(-c3ccc(OC)cc3)csc2c1=O
",3.9337,0.692242451153,2.178543137406537
"c1ccc2c(c1)Cc1ccccc1O2
",3.3831,0.507448678538,1.852114651626202
"Cc1ccc(S(=O)(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccccc3F)c2)cc1
",4.71352,0.593804978103,2.68238488646298
"O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2ccon2)CC1
",1.4593,0.849205477652,2.4135059268199868
"CC(C)NC(=O)CN(C)C(=O)/C=C/c1cnc(C(C)(C)C)s1
",2.4368,0.846476970827,2.770367389016995
"COc1cc(C[NH+]2CCC[C@@H](Cn3ccnn3)C2)cc([N+](=O)[O-])c1O
",0.3956,0.590279148886,4.449186841303108
"Cc1cc([C@@](C)(O)CNC(=O)/C=C/c2ccnc3ccccc23)c(C)o1
",3.4817400000000003,0.675714429548,3.1699989460521447
"COc1ccc(NC(=O)c2ccoc2COc2ccccc2)cc1
",4.1195,0.712969374499,1.8585571995944128
"C[C@@H](c1ccncc1)N(C)C(=O)Nc1cc(C(N)=O)ccc1C[NH+](C)C
",1.0499,0.732074362171,3.5710224845433656
"Cc1ccc([C@]2(C)NC(=O)N(CCn3c(=O)oc4cccnc43)C2=O)cc1
",1.76512,0.7150867904699999,2.9321764011784333
"C[C@@H]1CCN(C(=O)c2cccc(OCc3cscn3)c2)C[C@H]1O
",2.565,0.932539814735,3.0701761955926674
"C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(C)C1
",1.5925,0.629969773397,3.0864242339954675
"Cc1ccc(C)c(OC[C@@H](O)C[NH2+][C@H](C)c2ccccc2)c1
",2.36774,0.8250481445669999,3.496217054788672
"O=C([O-])[C@H]1C2CCC(CC2)[C@H]1C(=O)NCCCN1CCOCC1
",-0.3728,0.699154838227,4.123325205624087
"C=CCOC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c(O)n[nH]c2C[C@]1(C)O
",1.8079,0.316462072789,3.9473817918264262
"Cc1nc(-c2ccccc2)sc1[C@@H](C)NC(=O)CC1CCCC1
",4.87602,0.8131818403550001,2.6077519348022844
"C[NH2+]CC(=O)N1CCC[C@H]1c1nc2c(C)cccc2[nH]1
",0.72802,0.880342527694,3.5447281780516864
"C[C@@H](CO)NC(=O)Nc1ccc[nH+]c1N1CCCC1
",0.6032,0.759770300569,3.7928007323925934
"CCC[NH2+][C@@H](c1occc1Br)[C@@](C)(CC)[NH+](C)C
",1.3698,0.7904697399789999,5.5305006248345245
"C[C@@H]([NH2+]C1CCC(NS(C)(=O)=O)CC1)c1cc(F)c(F)c(F)c1
",1.5887,0.798665104108,3.883688749600388
"CCn1ccnc(NCC[NH+](C)Cc2ccc(F)cc2)c1=O
",0.5291,0.7999504764300001,3.7080083139621953
"COc1cccc(CNC(=O)N2CCC([C@@H](O)C(F)(F)F)CC2)c1
",2.54,0.8791849221439999,2.737568042741545
"CN(C)C(=O)N1CCN(C(=O)NCc2cc(C#N)ccc2F)CC1
",1.20618,0.893979948714,2.2946006361578513
"CC(C)(C)c1cnc(C[NH+]2CCCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)o1
",0.8788,0.6967827765889999,3.965919143013543
"COCCNC(=O)c1csc(COc2ccccc2Cl)n1
",2.7517,0.7904815767990001,2.0363974665860147
"O=C(CSc1cccc2cccc(Cl)c12)Nc1ccc2c(c1)OCCO2
",4.9952,0.615334204172,2.121604185819937
"NC(=O)c1ccc(C(F)(F)F)c(Cl)c1
",2.4577,0.780470639463,1.955176739538292
"Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)N=C3Nc4ccccc4N32)c1
",2.82894,0.898905176524,2.9071820427406383
"CC(C)(CNC(=O)Nc1cnc2ccccc2c1)NC(=O)OC(C)(C)C
",3.6596,0.7567916146189999,2.339753649810355
"CN(CC(=O)N1CCO[C@H](c2ccccc2)C1)c1ncnc2[nH]cnc12
",1.3892,0.7715427007760001,3.1889017911522513
"C#Cc1cccc(NC(=O)NCCCN2CCCCCC2=O)c1
",2.5821,0.646577926624,2.2291229897570495
"C[C@H](c1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2nncn2C2CC2)C1
",4.8604,0.742236853362,3.3061993376742564
"C[C@@H]1CC(C(=O)Nc2cccc(-c3cccs3)c2)C[C@@H](C)O1
",4.5572,0.861939013713,2.9602538856996965
"Cc1nc(CN(C)[C@H](C(N)=O)c2cccc(Br)c2)no1
",1.79892,0.904142281128,2.9644222229541515
"O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc2c(c1)OCCO2
",3.4135,0.7569270996870001,2.152597495396874
"CC[C@@](C)([NH3+])C(=O)N[C@H](C)CO
",-1.106,0.5333575253239999,4.222744837173525
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCC1CCCC1
",4.12482,0.775198518037,2.050226551819988
"CC[NH2+][C@@H]1CC[C@@H](N2CC[NH+](C)[C@H](C)C2)C1
",-1.2904,0.650477776297,6.107356173659742
"C[C@@H](C(=O)NCCc1csc(-c2ccccc2)n1)n1cccn1
",2.9265,0.750825267365,2.679996230804788
"Cc1ccc(C[NH2+]C(C)(C)C)cc1[N+](=O)[O-]
",1.76512,0.6313481273730001,3.222307816007672
"COc1cccc([C@@H]2C[NH+]=C(N)N2c2ccccc2)c1
",0.6518,0.874812683141,3.255470590448727
"[NH3+][C@@]1(C(=O)[O-])CCC[C@@H](Oc2ccc3c(c2)OCO3)C1
",-0.5327,0.834211310079,4.040252917310971
"COc1ccccc1[C@H](CC(C)C)[NH2+]Cc1scnc1C
",3.31092,0.837064508109,3.6725842402433138
"O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccccn1)NCCC1=CCCCC1
",0.3617,0.630821624321,4.268474303690884
"O=C(NCC1CC1)C1=NN(c2ccccc2)C(=O)CN1
",0.4625,0.85343458756,2.5803141759582395
"CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)Nc1cn[nH]c1
",1.568,0.7287247145129999,2.5225422521772174
"CCCN(CC(=O)Nc1ccccc1C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
",2.73582,0.755730352235,2.279108498220559
"C[C@H](NC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)c1ccccc1
",2.9616,0.811899629111,2.5961965936470524
"NC(=O)Nc1cccc(NC(=O)CCCSc2ccccc2)c1
",3.6882,0.520183027237,1.8680740387080983
"O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCOCC1
",2.4988,0.673715200731,2.0636396481517068
"Cc1cc(CN(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)no1
",1.79472,0.814427074314,2.715819142260836
"Cc1nn(CN2CCCC[C@@H]2C2OCCO2)c(C)c1[N+](=O)[O-]
",1.59304,0.625732684087,3.2328284132177783
"CN(CC(C)(C)C)c1nc(Br)cn2ccnc12
",2.9741,0.845834436486,3.0704762808372106
"O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1N1CCOCC1
",3.1484,0.5184190392710001,2.139156007682283
"COc1ccc(Cl)cc1NC(=O)NCc1c(C)nn(-c2ccccc2)c1C
",4.47284,0.651802100081,2.0117281885586693
"Oc1ccccc1-c1csc(-c2ccc(F)c(F)c2)n1
",4.4609,0.722509807807,2.0283336091566184
"O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCCCC1
",4.8993,0.48120898172,2.263992926027097
"C=CCNC1=C(C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc21
",2.835,0.781751370525,2.664610258694429
"COc1cccc(C(=O)N2CCn3cccc3[C@H]2c2ccccc2)c1
",3.7421,0.710972678416,2.4861663197408905
"C[NH+]1CCC[C@H](COc2cccc(CN(C(=O)c3cccc(F)c3)C3CC3)c2)C1
",2.934,0.77257678263,3.7282626551182383
"C[C@H](Sc1ccc(C(=O)[O-])cn1)[C@@H](C)O
",0.3065,0.765068731405,3.9120033176465263
"CNc1nc([C@@H]2CCC[NH+](C)C2)nc2c1CN(C(=O)CCOc1ccccc1C)CC2
",1.57262,0.743375848397,4.083680756377592
"COc1cc(NC(=O)CSc2nc3ccccc3o2)ccc1N1CCCC1=O
",3.694,0.621106080119,2.23458532244044
"C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)C1
",4.4647,0.468353277495,3.1820909002718176
"O=C1[NH+]=c2ccccc2=[NH+][C@H]1[C@H](Nc1ccccc1)c1ccccc1
",-1.1508,0.5964424333780001,4.130205821713639
"O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1F
",1.6859,0.684754978667,2.2557169388563736
"OCCOc1ccccc1OCc1noc(C2CC2)n1
",1.8971,0.8369227392640001,2.158644177354301
"Cc1cccc(Nc2nc(CC(=O)Nc3cccnc3)cs2)n1
",3.16632,0.742364976988,2.2291487281977136
"O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCSCC1
",2.2872,0.811438327142,2.5301153831755383
"O=C(CNc1cc2c(cc1Cl)OCCCO2)Nc1cccc2ccccc12
",4.7051,0.655556396105,2.130070070893522
"COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(OC)c1OC
",3.0666,0.470158886527,2.1652041013493744
"COCCc1nc(C)c([C@@H](C)OC(=O)c2cccs2)s1
",3.61992,0.744929550276,3.09955403114596
"NC(=O)C[C@@H]1CCC[NH+](Cc2cc3cc(F)ccc3o2)C1
",1.2422,0.900745019327,4.3494361269670865
"CCOc1ncnc(Oc2cc(Cl)cc(Cl)c2)c1N
",3.5566,0.912110188521,2.3994907432342423
"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)Nc1ccc(OC)c(OC)c1
",3.9663,0.855537005625,2.699103729113656
"COCc1ccc(CNC(=O)c2cc(C)ccc2-n2ccnc2)cc1
",3.25712,0.739878339867,2.070649313099718
"Cc1ccc2[nH]cc(-c3nc(-c4cccc(Br)c4)no3)c(=O)c2c1
",4.31602,0.53746200572,2.306767921046875
"CCOCCN(C)C(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1
",2.9548,0.7279188429860001,3.2385106832774313
"Fc1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)cc1Cl
",3.6078,0.7303471677150001,3.046994309980297
"C[C@@H](Cn1cncn1)NC(=O)C(c1ccccc1)c1ccccc1
",2.6149,0.757056128959,2.575590160623662
"COc1ccc(N2CCN(CC(=O)Nc3nc(-c4ccc(C)cc4)cs3)CC2)cc1
",3.88782,0.63191639135,1.9737159425525128
"Nc1ccc2c(c1)CC[C@@H]2[NH2+]C[C@H]1CCOC1
",0.856,0.7725986045190001,4.283184011452397
"CN(C)[C@@H](CN[C@@H]1CCCc2cccnc21)c1ccco1
",2.9445,0.90839233038,3.2427999100692304
"COc1ccc(C2=NN([C@@H](C#N)c3ccc(O)c(OC)c3)[C@H](c3ccccc3)C2)cc1
",4.82538,0.599085388389,3.2066264780716285
"CC(=O)N1N=C(CN2CCN(Cc3ccccc3Cl)CC2)O[C@H]1c1cccc(Cl)c1Cl
",4.6554,0.595740067462,3.10542425703924
"CC1(C)CC(=O)C=C(Nc2ccc(Cl)c(C(F)(F)F)c2)C1
",5.0437,0.7933463306649999,2.612537576476127
"Cc1ccc(OCC(=O)NC[C@@H](O)c2ccsc2)cc1
",2.28512,0.8598125004899999,2.4394601618573546
"O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(CN2CCCC2=O)c1
",2.037,0.7531850947059999,2.1474548810201046
"CC[C@](C)([NH3+])C(=O)N[C@@H](C)c1ccccc1OC(C)C
",2.0616,0.8405485301100001,3.4764523367594466
"CCCSC[C@H]([NH3+])c1cc(OC)cc(OC)c1
",2.13,0.763037825479,3.383588638029964
"COc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc([N+](=O)[O-])cc2)cc1
",3.7695,0.52176355047,2.7463011925050966
"CCCN(CC(=O)Nc1ccon1)C(=O)C(C)C
",1.5077,0.841354172333,2.4436926630405797
"CCc1ocnc1C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
",3.1366,0.735820799083,2.240430082330489
"C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1
",4.25128,0.694839192168,3.35545674429546
"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",3.08172,0.582163362024,2.503532800132892
"O=C(Cc1ccsc1)N[C@H]1CCC[NH+](CC2CCCCC2)C1
",2.0344,0.8588517471670001,4.175746396266053
"O=C(Nc1ccc(O)cc1)c1c([O-])n2c3c(cccc3c1=O)CCC2
",1.9792,0.7039683901389999,2.626441918733523
"Cc1ccnc(-c2ccc(NCC(=O)N(C)Cc3ccco3)cc2)n1
",3.11552,0.739033838608,2.254564697715104
"Cc1nc2ccc(NC(=O)[C@H](C)Sc3ccccn3)cc2o1
",3.65052,0.724919463989,2.6834286259083147
"COC(=O)c1ccccc1NC(=O)COc1ncnc2ccccc12
",2.4339,0.719103665686,1.9464666207920267
"N#CCNC(=O)COc1ccc2cc(-c3ccccc3OC(F)(F)F)c(=O)oc2c1
",3.37718,0.477155540709,2.5019751316392917
"O=C(NCCCn1cncn1)c1ccc(Br)s1
",1.9222,0.8628053493000001,2.3489008047604933
"CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
",3.772,0.643649115867,2.848856599696582
"O[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCO[C@]2(CCSC2)C1
",4.3291,0.8371191473720001,4.37611731584182
"O=C(c1ccc([N+](=O)[O-])o1)N1CC[NH+](C2CC2)C[C@@H]1c1ccccc1
",1.4322,0.680098962702,4.1268698315522965
"O=C(c1cc2ccccc2[nH]1)N1CCO[C@H]2CCCC[C@H]21
",2.9515,0.8666226453010001,2.9978204445849532
"Cc1ccc(CNC(=O)c2csc(/C=C/C(=O)[O-])c2)s1
",1.81112,0.862552716943,3.023524311874953
"CCC[NH2+]Cc1c[nH]nc1-c1oc2ccccc2c1CC
",2.8587,0.6787203415880001,3.70924286381174
"Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCNC(=O)Cn1nc(C)c2ccccc2c1=O
",4.16034,0.467454413717,2.480838318452477
"COC(=O)[C@@H]1CCN(c2ncc(Br)cc2C)C1
",2.1518200000000003,0.787569074356,2.668590929355659
"COC(=O)c1ccc(F)c(-c2ccc(Cl)c(C(=O)[O-])c2)c1
",2.2962,0.817465475135,2.3282695313633432
"Cc1ccc(OC(=O)[C@H](C)NC(=O)c2ccoc2)cc1C
",2.62034,0.690874349092,2.6131774605822984
"Cc1cc(Cl)ccc1O[C@H](C)C(=O)N(C)c1c(C)noc1C
",3.68356,0.8376704422040001,2.872060326411201
"COc1cccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)c1
",4.28216,0.421701125863,2.5078220833243923
"Cc1ccc2nc([C@@H](C)Cl)n(-c3cnn(C)c3)c2c1
",3.36722,0.6590545939600001,2.956988879465648
"COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
",4.3745,0.517597752685,2.604632538658945
"CCn1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2sccc21
",2.6224,0.755533249553,2.2001133306661416
"O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc2c(c1)OCO2
",0.2769,0.756783605443,3.2420879291329885
"C[C@H]1CCCN(c2cccc(N)[nH+]2)C1
",1.3192,0.7370925527680001,4.021321348919189
"Cc1noc([C@@H]2CCCN(C(=O)[C@H](C)n3nnc(-c4ccccc4)n3)C2)n1
",1.99872,0.698136719022,3.2530299476628795
"CCc1cnc(CCNC(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)s1
",3.5457,0.7615448086609999,3.2488638421524243
"c1ncc(CN2CCC[C@H]2C[NH+]2CCCCC2)s1
",1.1763,0.894054334473,4.475662086654864
"COc1ccc(NC(=O)NCCC(=O)N[C@@H]2CCCC[C@H]2C)cc1
",2.9017,0.742520000108,2.5772563512489177
"Cc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1Br
",3.51122,0.431380692974,3.0877438230334064
"COc1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",2.1508,0.604258036861,2.836321962879948
"Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O
",4.07192,0.7631745612109999,2.15218750029956
"C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
",-2.6423,0.538125897988,4.356760582335599
"CCC[C@H](C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
",3.3653,0.7326653517370001,2.6930129001427368
"CC(C)c1ccc(-c2noc([C@H]3CCCN(C(=O)c4cccs4)C3)n2)cc1
",4.9413,0.614728955026,2.6973053641183267
"Cc1cccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)c1
",5.20382,0.627741499669,2.5781938166164093
"CSc1ccc([N+](=O)[O-])c(C(=O)NC[C@@H](C)Oc2ccccc2)c1
",3.514,0.460427376754,2.588078240006966
"C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccc(C)cc1
",2.40102,0.648924712061,2.1462220054074117
"CC1(C)CCC[C@H](CC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)C1
",3.5987,0.8980779185559999,3.3249295125915257
"Cc1oc(-c2cccs2)nc1C[S@@](=O)Cc1ncoc1C(C)C
",4.27182,0.636705457666,3.6410878143073937
"COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)c1
",2.5358,0.820448907247,3.1824537142291742
"CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C)C2=O)cc1
",3.8802,0.453595240213,2.5544555406581857
"Cc1cccnc1C[C@@H](C)Nc1nc(N(C)C)c(C)c[nH+]1
",2.01664,0.917885836567,4.0018941714576295
"Cc1nc(N(C)C)c2c([nH+]1)CN(C(=O)c1cc3sccc3[nH]1)CC2
",2.01142,0.7785162741380001,3.675725790415358
"COc1ccc(C2=NN(C=O)[C@H](c3ccccc3)C2)cc1
",3.0027,0.799451768986,2.7550506005570767
"CCOc1cc(C(=O)N2CCc3ccccc32)ccc1OCc1ccncc1
",4.2622,0.620538797306,2.0410818410979346
"C[NH+]1[C@H]2CC[C@@H]1CN(c1cc[nH+]c(C(=O)NCc3ccccc3)c1)CC2
",0.6865,0.865566590944,5.53005311759438
"CCc1nn2c(c1-c1ccc(OC)c(OC)c1)NC(=O)[C@H]2CC(=O)Nc1cccc2ccccc12
",4.8049,0.386707436408,3.1172240567856093
"Cc1cc(Nc2[nH+]cnc(NC3CCCCC3)c2N)no1
",2.26252,0.799098666718,3.5291951967247286
"CC[NH+](C)CCNC(=O)c1cc(F)ccc1O
",-0.2043,0.6902827614839999,3.6497836995826582
"CC[C@@H](N[C@H]1CCN(C)C1=O)c1ccc(C)cc1
",2.26642,0.885425408258,2.9300454709883703
"Cc1cc([C@H](N)C(F)(F)F)ccc1O
",2.2627200000000003,0.739786794213,2.774252887380728
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccccc2)C1
",2.32,0.802822517634,2.5429860654440493
"Cc1ccccc1OCCC[NH+]1CCC(NC(=O)c2ccoc2C)CC1
",2.14264,0.749424641945,3.2959057971559687
"Cc1ccc(-c2n[nH]c(NC(=O)c3occc3C)n2)cc1
",2.93384,0.766294430467,2.422610543509093
"C[C@H]1CC[C@@H](C)[NH+]1Cc1ccccc1N(C)C1CC[NH+](C)CC1
",0.7556,0.8494315885379999,5.440017394102492
"C=C(C)CO/N=C(/N)c1ccc(N2CCCCC2)cc1
",2.8899,0.3851454122070001,2.32270526907565
"CCOCC(=O)NNC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
",1.2522,0.8135348654000001,3.0634733152959983
"c1ccc2c3c([nH]c2c1)CC[C@H]([NH2+][C@@H](c1nccs1)C1CC1)C3
",3.1964,0.749159771276,4.152818750096985
"CC[C@@H]1Cc2c(nc(SCC3=NC(=O)[C@@H]4SC=CC4=N3)n(CC)c2=O)S1
",2.7909,0.422529877735,4.812558919075501
"Cn1c(=O)c2[nH]c(N3CCC[C@@H](C(=O)NCc4ccccc4)C3)nc2n(C)c1=O
",0.4931,0.681510377186,2.8550025140165687
"CCO[C@@H]1C[C@H](Nn2cccc2)C1(C)C
",2.2352,0.822949812068,3.9667856253388343
"Cc1ccc(O[C@H](C)C(=O)N2CCc3nnc(C4CC[NH+](C)CC4)n3CC2)cc1
",0.8308200000000001,0.841935559314,3.7467268432283505
"Cc1ccc(Cl)cc1NC(=O)C(=O)N[C@H]1CCCC[C@H]1C
",3.28182,0.8098131659379999,2.673226630945868
"CC(=O)N[C@H](CC(=O)NCc1ccc(F)cc1)c1ccccc1
",2.7094,0.857134038483,2.1890693527689318
"Cc1cc(C)c2nc(C)cc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
",4.32056,0.546647812777,2.0656753164442008
"CCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3cccc(C)c3)nnc12
",4.14682,0.436976897825,2.32702661192371
"O=C(c1ccccc1Cl)N1N=NN[C@H]1c1ncc(C(F)(F)F)cc1Cl
",4.4336,0.7894016698280001,3.5126519659588773
"CCc1cc2c(n1Cc1ccccc1)CCC[C@@H]2[NH2+]CC1(CO)COC1
",2.0485,0.8023211906190001,3.9522864065368655
"CN(Cc1ccccc1F)C[C@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",2.5421,0.901872574307,4.120343330997243
"Cc1cc(C)n(-c2cccc(NC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)n1
",3.13024,0.908974369319,2.943439041868219
"O=C(Cn1cnc2ccccc2c1=O)NCCCOc1cccc2cccnc12
",2.53,0.491059593707,2.1292149667700944
"CCCC[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1cc(C)nn1C
",2.14212,0.8212885126780001,3.2082085245035143
"CNC(=O)C1CC[NH+](CC(=O)N[C@@H](CC(C)(C)C)c2ccc(F)cc2)CC1
",1.4601,0.7088619020300001,3.8808225878509353
"CCC[C@H]1C[C@@H]1NC(=O)CNC(=O)[C@@H](C)CC
",1.4535,0.7145338371909999,3.2843861016056937
"C[C@@H](O)c1cnn(Cc2ccc([N+](=O)[O-])c(F)c2)c1
",2.032,0.680302739938,2.8043387008344087
"CCOC(=O)C1=C(NC(C)=O)Oc2c(cc(Cl)c3ccccc23)[C@H]1c1ccccc1
",4.9283,0.580643393504,2.9720545697208967
"Cc1nn(C)cc1C[NH+]1CCCCC[C@@H]1c1cccc(F)c1
",2.56782,0.922716227611,4.226425314271125
"C[C@@H](Cc1ccco1)NC(=O)Nc1ccccc1F
",3.1714,0.8761035064530001,2.367126373418234
"C[C@@H](C(=O)N(C)C)N(CC(=O)[O-])CC(F)(F)F
",-0.9227,0.668065125537,3.739746575836838
"CC(C)N(Cc1csc(COc2ccccc2)n1)C(=O)c1ccccc1
",4.7729,0.577968675055,2.0585562586944293
"C[C@H](c1ccc(S(C)(=O)=O)cc1)[NH+](C)CC1CC[NH2+]CC1
",-0.3608,0.808426068857,4.976796922723054
"CC(C)N(C)C(=O)c1cnn2c(-c3ccccc3)ccnc12
",2.8767,0.74025957496,2.2553444489981707
"COc1ccc(C[NH+](C)[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1
",1.6029,0.902296655131,4.084783954801727
"O=C(NCCSc1ccccc1)c1scnc1C1CC1
",3.5426,0.639915012598,2.4471407290784395
"CC[C@H](CSC)NC(=O)NCC(=O)N1CCCC1
",1.0496,0.770583455978,2.8448815738343503
"C=CCCC[C@H](C)OC(=O)[C@@H]1Cc2ccccc2N1C(C)=O
",3.2522,0.452708158086,3.1841003277822035
"N#C/C(=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
",4.96368,0.18060663673,2.126663624023541
"Cc1sc(NC(=O)/C=C/c2ccccc2Cl)c(C(=O)OC(C)C)c1C
",5.2354400000000005,0.551553532306,2.2784075710182723
"COc1ccccc1[C@@H](N)C1([NH+]2CCCC2)CCCC1
",1.6865,0.884645883654,4.227580404772334
"Brc1ccc(-n2nnnc2[C@H]2C=NN=C2c2ccccc2)cc1
",2.9971,0.707436243806,3.233890128961065
"CCOC(=O)C1CCC(Nc2ccc(N3CCOC[C@H]3C)cc2)CC1
",3.4455,0.8103623005949999,2.7231600763267707
"O[C@H]1CCC[C@H](C[NH2+][C@H](c2ccccn2)C2CCCC2)C1
",2.4274,0.874356254308,4.170352988077338
"Cc1ccc(C)c(NC(=S)NN2CC[NH+](C)CC2)c1
",0.33514,0.697065475434,3.5308207867756067
"CCO[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(-n3cncn3)cc2)C1
",1.2333,0.853742169031,2.817140845557539
"O=C(NCc1[nH+]ccn1CCc1ccccc1)c1ncoc1[C@@H]1CCCO1
",2.3144,0.695595193513,3.887577686603533
"COC(=O)c1ccc(COc2ccc([C@H]3CC(c4ccccc4)=Nc4ncnn43)cc2)cc1
",4.7576,0.387886542954,2.7739122368567326
"C[C@H](NC(=O)[C@@]1(C)CCCO1)c1nc(-c2ccncc2)n[nH]1
",1.6130000000000002,0.90249648532,3.5526099296557416
"COCCOc1ccc(CNC(=O)N2CCOc3ccccc3C2)cc1
",2.8160000000000003,0.80349575675,2.0476894084919994
"O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.59,0.7068968210969999,1.973583856574864
"O=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1cccc(F)c1
",2.6004,0.5919097103109999,2.135397115631177
"C[C@H]1CCc2nc(/C(C#N)=C/c3ccco3)sc2C1
",3.92508,0.750873291717,3.2378272591991206
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",3.4776,0.7516805736259999,3.4907988936019714
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",1.693,0.6792834131029999,3.1315607175454905
"COc1cc(C[NH2+][C@H](C)c2ccc(Br)cc2)cc(OC)c1OC
",3.2995,0.7867454556319999,3.2577349112008847
"Cc1ncccc1C[NH2+]Cc1ccnc(OC2CCC2)c1
",1.97992,0.886913423822,3.2932294968508327
"Cc1nc([C@@H](NC(=O)Nc2ccccc2)c2ccccc2F)no1
",3.42822,0.753716130123,2.7174020956451628
"O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2F)CC1
",2.7143,0.716954187917,2.0615951371688315
"CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CN2CCOCC2)cc1
",0.8882,0.7978477329870001,2.470202468459206
"CN(C)C(=O)Sc1cccc(CNc2cc(F)cc(F)c2)c1
",4.3506,0.8137756236370001,2.3334222222561145
"Cc1ccccc1-n1c(C)nn(CN2CCN(c3ccccc3F)CC2)c1=S
",3.938930000000001,0.602792875457,2.33062235235497
"CC(C)COc1ccc([C@@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)cc1
",4.6819,0.588526646304,2.916418649100996
"CCOc1cc(NC(=O)c2oc(C)nc2C)ccc1OC
",2.9510400000000003,0.907524196213,2.1213921615462272
"COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",2.3826,0.6989597337989999,2.109028506201124
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",4.595280000000002,0.436565772265,2.8103343741019837
"CC[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CC[NH2+]1
",0.2131,0.8503904603829999,3.692386420038281
"CCSC1(CNC(=O)/C=C/c2cccnc2)CCOCC1
",2.5133,0.8194744562019999,3.0869376935721444
"C[NH+]1CCC(NC(=O)c2cnc(Cc3ccccc3)s2)CC1
",1.1408,0.899865246342,3.304499559109834
"COc1nc(C)ccc1CNS(=O)(=O)Cc1ccccc1C
",2.3266400000000003,0.8879195904639999,2.213671150377172
"N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCCC2
",2.05638,0.623712860884,2.505808907343079
"C[C@H]1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)C[C@H]1O
",2.3748,0.906617735806,2.823365627267016
"N#Cc1cc(NC(=O)c2occc2CSc2ccccc2)ccc1F
",4.834980000000002,0.638511747717,2.2967877746381813
"CCC[C@H]1CC[C@@H](C[NH3+])[C@H]([NH+]2CCCC2)C1
",0.4920000000000001,0.71356598624,5.651671339595076
"Cn1ccnc1[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
",2.8767,0.70588576136,2.7176798463512526
"Cn1c(CCNC(=O)Cc2ccc(F)cc2F)n[nH]c1=S
",1.6572900000000002,0.832337222554,2.3837003843578994
"CC(C)(C)c1cccc(NN)c1
",2.2697,0.494336398158,1.8992425229462988
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",4.45516,0.636952579762,2.3790332141986195
"CCN(CC)C(=O)c1ccc(NC(=O)c2cc(COC)on2)cc1
",2.5553,0.8409304732189999,2.1099207488809477
"COc1cc(C[NH2+][C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc(Cl)c1OC
",3.95412,0.605376910689,3.5276410693636606
"CC[NH+](CC)CCn1/c(=N/C(=O)C[C@H]2CCS(=O)(=O)C2)[nH]c2ccccc21
",0.1462,0.719879308473,4.378888142069121
"CNc1cc(C)ccc1C(=O)Nc1ccc(F)c(F)c1
",3.56722,0.877658610895,1.8148150960907363
"O=C([O-])CCOc1ccccc1C(F)(F)F
",1.2242,0.7946841910019999,2.4799760245433227
"O[C@@](c1cnc(NC2CCCCC2)s1)(c1nc2ccccc2s1)C(F)(F)F
",5.2956,0.588429802091,3.283223438351785
"Fc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nnnn21
",3.6119,0.7601516259469999,3.3997588696350416
"Cc1cccc(OCc2nnc(SCCS(C)(=O)=O)o2)c1
",2.09372,0.7226610068160001,2.3299281054386896
"CC(C)[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1c(Cl)cccc1Cl
",3.0209,0.848448840405,4.579351393055541
"COCCOc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1
",2.3569,0.768384269818,2.056252161528437
"CC[NH+]1CCCC[C@H]1CNC(=O)C(C)(C)c1cccc(C#N)c1
",1.40938,0.8722116908900001,4.329618481431828
"COc1cccc(N(C(=O)c2cccc(Cl)c2C)C2=NCCS2)c1
",4.406619999999998,0.779126272432,2.5435990935827792
"CCCC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(\C)NCCO
",2.0538,0.758394004744,2.4701479460507585
"CCSCC[C@H](C)NC(=O)N1CCC(OC)CC1
",2.3385,0.7568102940800001,2.911786189218967
"O=C1CC[C@@H](C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)N1
",1.3961,0.890062167487,2.900589065468754
"COC[C@@H](C)NC(=O)C[NH+]1CC=C(c2cccc(C)c2)CC1
",0.81812,0.83005572795,4.164917054788671
"CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
",3.5908,0.425705587499,2.221931993382197
"Cc1cc(CN(C)[C@H](c2ccccc2)[C@H]2N=NNN2c2ccccc2C)[nH]n1
",3.91774,0.66215132932,3.9294301366676656
"CCCCCC[C@@H](C(=O)[O-])c1ccccc1C
",2.79892,0.6750773071770001,2.8268878196993583
"Cc1cc(C)n(-c2ccc(NC(=O)c3ccc(SC(F)F)cc3)cc2F)n1
",5.19524,0.585743380821,2.2312810387610984
"N#Cc1ccc(CNC(=O)N[C@@H]2CCC[C@H](C3CC3)C2)c(F)c1
",3.46538,0.8740352724580001,3.030890622704017
"O=C(NC[C@H](O)COc1ccc(F)cc1)c1cnc([C@H]2CCCO2)s1
",2.3034,0.7872228857539999,3.1845922042500217
"COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3Cl)S2)c(OC)c1
",3.9637,0.719671411406,2.996248537865233
"O=C(c1cccc([N+](=O)[O-])c1)N1CC[C@@H](COCc2ccccc2)C1
",3.2737,0.587470716703,2.3941773840190765
"CCc1ccc(OCC(=O)N(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cc1
",2.442,0.787684549416,3.0617153804550057
"CC(=O)c1ccccc1NC(=O)c1csc(-c2ncccn2)n1
",3.055,0.73695065767,2.1558936191276814
"Cc1ncccc1NC(=O)N1CCCCC[C@H]1CC(C)C
",4.2126199999999985,0.8694851710729999,2.708957643111632
"COc1cc(C(C)=O)ccc1O[C@H](C)C(=O)N(C)Cc1ccccc1C
",3.63212,0.69334147728,2.4378240013364323
"CC[C@H](C)n1c(S[C@@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCCCC3
",4.4587,0.5616176518479999,3.51786255119758
"C[C@@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)c1ccccc1Cl
",1.8476,0.8354474535680001,2.5754944854724773
"COC[C@H](C)NC(=O)N[C@@H](C)Cc1c(C)nn(C)c1C
",1.30204,0.8355512070000001,3.123257851998924
"O=C(O[C@@H](C1CCCCC1)C(F)(F)F)c1ccnnc1
",3.1446,0.790811396815,3.249809525651456
"C[C@@H]1CC(CCN2CCOC[C@@H]2C(N)=O)C[C@H](C)C1
",1.6349,0.850142840935,3.780997541690791
"Cc1ccccc1-c1nnc(C[S@](=O)Cc2ncoc2C(C)C)o1
",3.60532,0.6614943271989999,3.4890539744568887
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)NCc2ccccc2CO)cc1
",2.7034,0.754230001907,2.5857224240302408
"O=C(Nc1ccn(Cc2ccncc2)n1)C1CC1
",1.6749,0.894098490938,2.076504183388364
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C2)s1
",0.64222,0.6722349549719999,3.9219433711938305
"CC[C@@H](Oc1cccc(N)c1)C(=O)c1ccc(Cl)cc1
",3.9625,0.646301580219,2.391511174003103
"CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C
",2.8702,0.562876039007,2.5686229343716285
"Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])c(F)cc2F)c1C
",4.500780000000002,0.56028317749,3.355013603040548
"Cc1ccccc1-n1cc(CN(C)C(=O)[C@H]2CCCCC[NH+]2C)cn1
",1.5964200000000002,0.925913891009,3.980203959396284
"CCN1C(=S)N[C@@H](c2ccccc2OC(F)F)C(C(=O)OC)=C1C
",2.9861,0.640111080216,2.9401680642584904
"O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(c2ccccc2O)CC1
",3.9197,0.632558378878,2.358322462526869
"CC[C@H](Br)C(=O)Nc1nc2ccc(C(C)C)cc2s1
",4.5317,0.793902457276,2.731566511485296
"O=C(CCc1nc(-c2ccsc2)no1)NCc1cccc2ccccc12
",4.2003,0.535347146787,2.177335783169955
"COc1cc(F)ccc1NC(=O)c1cnn(-c2ccncc2)c1C
",2.97572,0.7922427888439999,2.0884902700533665
"CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
",2.968,0.55567154763,2.623168425087808
"CC(C)[C@H](C)[NH+]1Cc2cccc(NCCOc3ccc(C#N)cc3)c2C1
",2.99218,0.7472619091949999,3.9338108941274768
"COc1cc(NC(=O)c2ccc(SC)nc2)c(OC)cc1Cl
",3.7264,0.817741436433,2.0996991453330374
"CC(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2Br)o1
",3.6388,0.882517973865,2.20560811512215
"Cc1ncsc1CN(C)[C@@]1(C[NH3+])CSCC(C)(C)C1
",2.02712,0.929570349356,4.486031304384705
"O=C(NCc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2
",3.4052,0.6566748318600001,1.9507649477990088
"COc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1
",2.376,0.822503065362,1.93048544144942
"COc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2
",3.3853,0.753107883848,3.1913338321339917
"CCC[NH2+][C@H](CC)c1ccc(-c2cscc2Br)cc1
",4.6021,0.756942104244,4.057390475982337
"CCC[C@H]1N=C2C(=O)N(C)C(=O)N=C2N1CCc1ccccc1
",2.1024,0.839449599828,3.461711956319228
"CC(C)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1
",3.0776,0.78741582706,2.162658306515647
"O=C(Cn1c(=O)[nH]c2ccccc21)N1CCC[C@H]1c1ccccc1Cl
",3.3467,0.7683868151000001,2.61276584555754
"CCOc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)OCCCO3)cc1
",4.1293,0.812917713513,2.440018714229174
"CC(C)N(C[C@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1)C(=O)OC(C)(C)C
",4.6774,0.53697570291,3.039261734183484
"COc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1
",4.1507,0.5778825047999999,1.9240560076822837
"Cc1ccc([C@H](C(=O)NCCS(C)(=O)=O)N(C)C)cc1
",0.75852,0.855895774718,2.5351271391700134
"CCC[NH2+]C[C@@H](c1ccccc1C)[C@@H]1CCS(=O)(=O)C1
",1.48672,0.8165364757879999,4.239874071157123
"CCCc1nn(C)c2c1nc(N)n2-c1cccc(Cl)c1Cl
",3.6005,0.7804350300149999,2.852361657567448
"O=C(Nc1cccc(NC(=O)C2CC2)c1)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",4.2777,0.7111408965199999,2.8957396883062696
"Cc1ccc(OCC(=O)Nc2ccnn2Cc2ccco2)cc1
",2.85032,0.754239839354,2.0637967190128705
"CC(C)CO[C@@H](C)c1noc(CN(C)C(=O)N[C@@H]2CCc3ccccc32)n1
",3.6321,0.781743998162,3.4040849461057325
"C[C@@H](CNc1ncnc2[nH]cnc12)Oc1ccccc1
",2.2323,0.744391464419,2.8914934425819823
"CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CC[C@H](C)[C@@H](O)C1
",1.7318,0.892854788256,3.2493971913331654
"Cc1ccc([C@H]2C[C@H](C)CC[NH+]2Cc2noc(C(C)C)n2)o1
",2.65052,0.939845101415,4.784474412176838
"C[NH2+]C1CCC([NH+](C)CCC(=O)Nc2cc(C)on2)CC1
",-0.66928,0.679829575538,4.895152688743965
"Cc1ccc2ncc(C(=O)N3CC[C@H](C)[C@H]4CCCC[C@@H]43)n2c1
",3.68352,0.7833801084440001,3.5154235371901734
"COc1cc([N+](=O)[O-])cc(C#N)c1OC
",1.48368,0.5597578236399999,2.1825615803423783
"CSc1ccc2c(c1)CCC[C@@H]2[NH2+]Cc1ncn(C)n1
",1.6780000000000002,0.8783129002069999,4.163377221748462
"O=C(O[C@@H]1CCOC1=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
",1.9171,0.661391207553,2.6952852457751297
"Cc1cccc2c(=O)n(CC(=O)N(CCC(F)(F)F)CC3CC3)cnc12
",2.8959200000000003,0.782486121082,2.513563833992372
"CC(=O)c1ccc(C(=O)NCC2CC[NH+](CCC(C)C)CC2)cc1
",1.96,0.75474988572,3.2230874538178025
"C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1ccsc1
",2.2086,0.901137939933,4.5548317251356085
"O=C(c1ccccc1)[C@H]1CCCN(C(=O)CCn2nnnc2C[NH+]2CCOCC2)C1
",-0.4002,0.644153681323,3.804425530230976
"O=C(Nc1ccn(CC(F)F)n1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
",2.8776,0.859394002351,3.2841071967786033
"CC[NH+]1CCN(C(=O)c2ccc(Cl)c(F)c2F)CC1
",0.9788,0.818370572491,3.6364829671931567
"COCC[NH+](C)[C@H](C(=O)[O-])c1ccc(OC)nc1
",-1.9577,0.649411837356,4.572056786529972
"COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@H]1[C@@H](c1ccc(C(=O)[O-])cc1)N2
",2.97162,0.664271017559,3.802838581409533
"O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1
",3.1292,0.83512161613,2.6242105182110382
"COC(=O)[C@H](NC(=O)c1cc(C(C)C)no1)c1ccc(F)c(F)c1
",2.7203,0.843834704566,2.8956580050868923
"CC(C)C(=O)N[C@H]1CCC[NH+](Cc2cnc(-c3ccsc3)s2)C1
",2.1911,0.8709073689110001,4.442567104683576
"CCc1ccc([C@H](CO)[NH2+][C@@H](CC)c2c(C)nn(C)c2C)cc1
",2.34744,0.8245106169069999,3.999916455332927
"O=c1[nH]c(CSc2nc3ccccc3o2)nc2c1cnn2-c1ccccc1
",3.5423,0.471943853402,2.466366923376484
"CC(=O)Nc1cccc([C@H](C)[NH2+]CC2CCC2)c1
",2.0695,0.825390522325,3.4523732661420428
"CCOc1cccc2n[nH]/c(=N\C(=O)Nc3cccc(C#N)c3)n12
",2.06558,0.7725592631810001,3.0647705966321586
"COc1ccc(NC(=O)N(CCC#N)CCC(F)(F)F)cc1C
",3.7036,0.841066560732,2.3675090037430646
"COc1cccc([C@@H](CNC(=O)Nc2ccc(Cl)cc2Cl)[NH+](C)C)c1
",3.0093,0.710924245556,3.2690700261595453
"COC(=O)c1ccc(CN(C)Cc2nc(N)c3c(C)c(C)sc3n2)cc1
",3.30894,0.6818905764309999,2.3377025663867386
"COc1cc(CN2CCO[C@H](C)[C@@H]2C)c(Br)cc1O
",2.7725,0.92006326275,3.364757663077187
"C#CC[C@H](N)c1cncc(Br)c1
",1.8672,0.7850112451819999,3.3498026742852383
"Cc1cc(C)cc(CCNC(=O)Nc2ccccc2CC(N)=O)c1
",2.69544,0.7593699915350001,2.011050944058905
"O=C(NCCS(=O)(=O)c1ccccc1)c1ccncc1Cl
",1.9387,0.916782486428,1.9946681315143058
"COc1ccccc1-c1ccc(C[NH+]2CCCC[C@@H]2c2ncon2)cc1
",3.0553,0.759476641127,4.065786391602973
"CNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1
",2.00748,0.866917809342,3.617578162286312
"COc1cccc(NC(=O)N[C@H](C)c2cc3cccc(OC)c3o2)c1
",4.3327,0.694582686297,2.4901144371068358
"Cc1nnc(N[C@H]2CCCN(c3cnn(C)c3)C2)s1
",1.6609200000000002,0.932724548442,3.048630895562757
"CC[C@H]1CC[C@H]2O[C@@H](c3ccccc3)C[NH2+][C@@H]2C1
",2.2686,0.8525993606129999,4.393999728076911
"COC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1
",2.6743,0.871833615704,1.7351032345122943
"CS[C@H](C)C[NH2+][C@@H](C)c1nc2c(s1)CCCC2
",2.3978,0.891233918285,4.542462357606243
"Cc1cc(C(=O)NCCNC(=O)c2cccnc2)c(C)n1-c1cccc(Cl)c1
",3.30234,0.616556777222,2.1230486352176783
"OCc1cn(-c2ccc3c(c2)OCCO3)nn1
",0.5308,0.8351545556559999,2.363994581840556
"CCc1ccsc1CNC(=O)[C@H](NC(=O)c1ccco1)C(C)C
",2.9743,0.80953581988,2.887599093893192
"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2ccc(NC(C)=O)cc2)C1
",1.0318,0.8344719460719999,3.3949178438931935
"CN1C(=O)C[C@H](c2ccccc2)C2=C1CC(C)(C)CC2=O
",3.2755,0.779632781432,2.8974533226512627
"C#Cc1cccc(N[C@H](C)C[C@H]2CCCCC[NH2+]2)c1
",2.3644,0.7972294998999999,4.255708862646848
"CC(=O)Nc1cccc(Nc2c(C(=O)N3CCCC[C@H]3C)cnc3nc(C)ccc23)c1
",4.65482,0.6163498536249999,2.8846158654308467
"COC[C@H]1CCC[NH+](Cc2ccc(SC(=O)N(C)C)cc2)C1
",1.9016,0.845712167937,4.377127228485941
"CCCn1c(CN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)nc2ccccc21
",1.9453,0.926350820146,4.506819475028593
"CC[C@H](C)NC(=O)[C@H](C)[NH+](C)Cc1nnc(C2CC2)n1C
",0.0104,0.7657586957629999,4.39342146556759
"CCNc1cc(C)ccc1C(=O)N[C@@H]1CCCC[C@@H]1O
",2.46012,0.7909517201340001,2.7715586865417383
"Cc1ccc([N-]S(C)(=O)=O)cc1/N=C/c1ccc(N(C)C)cc1
",3.77642,0.7604839392,3.221399113633174
"O=C(Cc1ccc(F)cc1)N(CCN1CCOCC1)c1nc2c(Cl)cccc2s1
",3.9967,0.568438054634,2.327123163279465
"CC1CCN(c2ccc(C(=O)N(CC[NH+](C)C)Cc3ccco3)cn2)CC1
",1.6978,0.8113370023600001,3.0802404473525082
"C[C@@H]1CCN(C(=O)/C=C/c2ccc(OCC(N)=O)cc2)C[C@H]1O
",0.7932,0.798041216294,3.004450692970289
"CN(C)C(=O)CN(CCO)c1ccccc1
",0.5735,0.807134873035,2.008388685138541
"C[NH2+][C@H](C1CCC(C)(C)CC1)[C@H]1CCCc2cccnc21
",3.2797,0.892779504589,4.161774588505549
"CC(C)[C@@](C)(O)CNC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1
",-1.4974,0.5674730828369999,4.3699829801139405
"C[C@@H](C(=O)Nc1ccnn1C1CCCC1)n1c(=O)oc2ccccc21
",3.1058,0.7809385819169999,2.8940331532498487
"CC[NH+]1CCC[C@@H]1CN(C)C(=O)CC[C@@H]1CCCC[NH2+]1
",-0.5919,0.699964462216,5.761349467594527
"CO[C@@H](C)c1cccc(NC(=O)N[C@H](c2nc(C3CC3)no2)C(C)C)c1
",4.1732,0.744857367595,3.265485842152425
"CCC[C@@H](C)c1nnc(NC(=O)c2ccccc2C[NH+](C)C)s1
",2.3385,0.8184600211990001,3.5762505362008854
"Cc1nn(CCO)c(C)c1CNC[C@H]1CCC(C)(C)c2ccccc21
",3.43704,0.828481328461,3.0978661752278702
"Cc1ccc(OC/C([O-])=N/S(=O)(=O)c2ccc(C)cc2C)c(C)c1
",2.44678,0.6149821591319999,2.633314934167533
"CC(=O)NCc1ccc(C(=O)Nc2cc(F)ccc2Cl)s1
",3.429,0.8853458483840001,2.021761922819437
"C[C@@H]1CCC[C@@H]([NH+]2CCN(CCN3C(=O)CCC3=O)CC2)C1
",-0.0854,0.7612770930249999,4.431561578007389
"O=C(NCC/N=C(\O)c1ncccc1O)c1cc2cc(F)ccc2[nH]1
",2.1422,0.324480974222,2.6860349848223635
"CC(C)c1ccc(NC(=O)CSCc2ccnn2C)cc1
",3.4154,0.8712012146410001,2.2088047677594176
"C[C@@H](NC[C@H](O)c1cccc(C(F)(F)F)c1)c1cnc2ccsc2c1
",4.6993,0.657519801436,3.176349896557712
"CC(=O)c1ccc(C(=O)NC[C@](C)(O)c2ccsc2)cc1
",2.5882,0.832258691187,2.718269768274604
"O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
",2.2363,0.829761438531,2.0487118187252182
"CC1(C)Cc2occc2[C@H]([NH2+]C2CC[NH+](C(C)(C)C)CC2)C1
",1.7023,0.863578110448,5.281228193553782
"COc1ccc(CNC(=O)c2cc(C(C)(C)C)n[nH]2)cc1
",2.6458,0.904935261971,2.140803036877795
"O=C1C[C@@H](c2ccc(F)cc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1
",4.0306,0.8482634792579999,3.2953049344775405
"CCC[C@@H]1C[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",3.7483,0.8472284258339999,3.354971513630799
"Cc1cc(C)n(C[C@H]2CN(CCn3cncn3)CCO2)n1
",0.49244,0.8182196679960001,3.0769782172027265
"COC(=O)Nc1nc(CC(=O)Nc2cccc([N-]S(C)(=O)=O)c2)cs1
",2.4674,0.7877566188580001,3.075489363266943
"CN(C)CC[NH+]1CCC[C@@H]1C(=O)NC1CC1
",-1.1261,0.655609441524,4.702055177687447
"CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@@H]1c1ccc(OC)cc1
",5.1468,0.472137605709,3.125406774521756
"Cc1cc(C)cc(NC(=O)N2C[C@H](O)C[C@@H]2C2CCCCC2)c1
",3.85084,0.8429156824160001,3.0123410369052013
"CN(CC1CC([O-])C1)C(=O)NCCOCC(=O)[O-]
",-2.4668,0.538799639636,3.529303887530377
"Cc1cc(CC(=O)Nc2cccc(COc3cccc(F)c3)c2)no1
",3.88232,0.7154476431,2.0144704669458733
"COc1cc(SC)ccc1C(=O)NCc1cccnc1
",2.7421,0.855079099893,1.9284153905331396
"Cc1ccc(CNC(=S)N[C@@H](C)C(C)(C)C)cc1
",3.39372,0.802202993306,2.499456958449736
"O=C(NCc1n[nH]c(=O)[nH]1)c1cccc(-n2cccn2)c1
",0.2137,0.651890154356,2.554287504417037
"Cc1ccc(NC(=O)C2=C[C@@H](S(=O)(=O)N3CCCCC3)C=N2)cc1Cl
",2.73952,0.865911045139,3.331901779623476
"[NH3+][C@@H]1CCCCC[C@@H]1C(=O)OCCOc1ccccc1
",1.7994,0.510871425966,3.2152473470191936
"CC[NH+]1CC[C@H](N(C)C(=O)CCOc2ccc(C)cc2C)[C@H](C)C1
",1.84394,0.8676481743340001,4.263680204569994
"CCC[NH2+]Cc1ccc(COc2ccc(C)c(C)c2)nc1
",2.75084,0.790225543781,2.9877366973552477
"C[C@@H]([NH2+]Cc1ccc(-n2cncn2)cc1)c1cccc([N+](=O)[O-])c1
",2.0001,0.557288896707,3.454948583939478
"CC(=O)c1ccccc1OCCOn1nnc2ccccc21
",2.1415,0.516789914977,2.2196122994944485
"CO/N=C/C(C#N)=C\c1cc(C(=O)c2ccccc2)cn1C
",2.79528,0.3659913043900001,3.0027196351023893
"CCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(N)=S)cc1
",3.2688,0.414377040501,2.1953762361766422
"CC[NH+]1CCC[C@@H]([C@@H](C)NC2CC(C)(C)[NH2+]C(C)(C)C2)C1
",0.5623,0.709715942509,5.776360693444975
"CC1CC(NC(=O)[C@@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1
",3.6034,0.898828838523,3.1007697098755216
"CCCCS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1OC
",2.1452,0.614054196889,2.0455005272349247
"CCc1nn(C)cc1CNC(=O)NC[C@H]1CCCS1(=O)=O
",0.3589,0.8387163859800001,3.6186493438714233
"COc1cccc(N2C[C@@H](C(=O)N3CCCSC[C@H]3C[NH+](C)C)CC2=O)c1
",0.5267,0.809950259825,3.8743896019761763
"Cc1nc(NC(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)oc1C
",1.56634,0.829561836429,3.6449807423517018
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccnc1-n1cccn1
",2.119,0.897436392038,2.7014190916925944
"COc1cc(/C=C/C(=O)N2CCC2)cc(OC)c1OC
",1.9579,0.776208809853,1.9684998513354943
"CCCCc1nnc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)s1
",3.4331,0.8181389482100001,2.2557204669458724
"COC(=O)C[C@]1(O)C=CC(=O)c2ccccc21
",1.1898,0.787391198584,3.1653732534145806
"COc1ccc(-c2cc3nccc(-c4cc(O)ccc4O)n3n2)cc1
",3.4831,0.5487596878750001,2.3132416207920268
"C[C@H]1CCCC[C@H]1NC(=O)CSc1ccc(Cl)cc1N
",3.7092,0.639581324331,2.8396100601681127
"COc1ccc2c(c1)C[C@@H](C(=O)N(C)CCc1cccs1)CO2
",3.0089,0.836371223027,2.782018368368716
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc2ncccc2c1
",1.8807,0.867273874913,4.4551683726927225
"CC(C)n1nccc1NC(=O)COc1cc(F)ccc1F
",2.7597,0.917365194957,2.195688713270366
"Cc1ccc(C[NH+]2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1
",2.14252,0.8593660970379999,3.910341791152249
"COCCOc1ccc(NC(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)cc1Cl
",4.07414,0.699067393391,2.942273162312036
"O=C(c1ccc([C@H]2CCC[NH2+]2)s1)N1CCC(CN2CCOCC2)CC1
",1.3308,0.886659913213,3.745090897532591
"Cc1cc(C)c2cc(C(=O)N(C)Cc3nccn3Cc3ccccc3)[nH]c2c1
",4.3017400000000015,0.544321461738,2.365789852354972
"C[C@@H](C[NH2+]C1CC1)[C@@H](C)N1CCSCC1
",0.7856,0.7641278581000001,4.749383427536636
"CC[NH2+]Cc1ccc(O[C@@H]2CCCCC[C@H]2O)cn1
",1.2373,0.796861291081,3.9850090025069855
"C[C@H](CNC(=O)OC(C)(C)C)N(C)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",0.6066,0.697291052056,4.400678506268297
"Cc1n[nH]cc1C[NH2+]C[C@H]1CCCO[C@H]1c1ccccc1
",1.94942,0.8874236211740001,4.275398360217706
"CCCC(=O)Nc1cccc(NC(=O)c2cccc(OC)c2OC)c1
",3.6947,0.7821091851749999,1.787790576835981
"CS(=O)(=O)CCNC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",1.6529,0.838629806421,3.3271867850032564
"CCCCc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)cc1
",3.6124,0.490395016601,2.3176891931128867
"CC1(C)CCC(CNC(=O)CCOCC(F)(F)F)CC1
",3.2880000000000003,0.750613304375,2.5015234876991315
"O=C1C[C@@H](c2cccc(O)c2)c2c(c(C(=O)[O-])cn2-c2cccc(C(F)(F)F)c2)N1
",3.0393,0.679950081247,3.396361348328541
"Cc1nsc(N)c1-c1nc([C@H]2Cc3ccccc32)no1
",2.77172,0.778037661028,3.33738730132406
"O=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)c1nc2ncccn2n1
",2.9282,0.5755932306970001,2.5682811817713525
"[NH3+][C@@H](c1ccsc1)c1ccc(Cl)c2ccccc12
",3.886,0.710464309596,3.1891134673254733
"O=C(C1CC=CC1)N1CCC[C@H](c2nnc3ccccn23)C1
",2.4015,0.799877200882,3.0368676115380686
"CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(C)c1
",2.29422,0.832510965341,2.350783908981949
"O=C(NC1CC1)[C@@H](Nc1cccc(CN2CCCCC2=O)c1)c1ccccc1
",3.6309,0.754443746022,2.5734456583170644
"CC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1cccc(Br)c1
",3.32268,0.8412263834360001,3.9540746206076736
"CC(=O)Nc1ccc(C(=O)NCCc2nc3ccccc3s2)cc1
",3.2272,0.737899165153,1.8534368173679459
"O=C([O-])C[C@@H](c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2C1=O
",2.8305,0.847015616176,3.026175295816269
"c1ccc(-n2cnnc2C[NH2+][C@H](c2cccs2)C2CC2)cc1
",2.5435,0.758904677016,3.678664534614992
"O=[N+]([O-])c1nn(C/C(Cl)=C/Cl)cc1Br
",2.8728,0.63189543781,3.396251895463448
"O=C(COc1ccc(Br)cc1CO)NCc1ccco1
",2.2296,0.848156777156,2.0372534472133013
"COC(=O)C1CCN(C(=O)COc2ccc3c(c2)CCCC3=O)CC1
",1.996,0.7845890597040001,2.175969979405245
"N#Cc1ccc(NC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1
",1.41338,0.8985669000040001,2.57161212908998
"O=C(Nc1cnc2ccccc2n1)c1ccc(F)cc1Br
",3.7837,0.745298880228,2.003079005047553
"CCN(CC(=O)c1ccc(Br)s1)Cc1ccccn1
",3.6104,0.7349140251809999,2.30548227685785
"[NH3+]C[C@H]1Cc2cc(-c3ncccc3C(=O)N3CCCCC3)cc(Cl)c2O1
",2.5735,0.897634900316,3.331288252690712
"NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOCC2)c1
",0.4598,0.877097079982,1.9298459849446363
"CN(CC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)C(=O)c1ccccc1
",1.6883,0.926831211656,3.4258990398125513
"CC(=C/c1ccccc1)/C=C1/N=C(c2cccc([N+](=O)[O-])c2)OC1=O
",3.8856,0.355581345273,2.466023500532005
"C[C@H]1C(=O)N(CC(=O)N(C)C2CCCCC2)C(=O)N1c1ccccc1
",2.6348,0.7871368653569999,2.7191580433597373
"COc1ccc(C(C)=O)cc1CC(=O)NCc1nc2ccccc2[nH]1
",2.633,0.6751330389129999,2.0686798385601755
"O=C=Nc1cc(Cl)cc(Cl)c1
",2.9607,0.486860499763,2.658072643989536
"CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2COC3(CCCCC3)N2C(=O)c2ccccc2C)C1
",3.2981199999999995,0.6574665648179999,3.760026111059004
"COC(C)(C)C[C@@H](C)NC(=O)NCc1ccnc(-n2ccnc2)c1
",2.2701,0.8170296978530001,3.0973046464363567
"COCCO[C@H](C)C(=O)Nc1ccc2c(c1)CCC(=O)N2
",1.5613,0.787281128667,2.659125570099897
"O=C(CCCn1cc[nH+]c1)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.4157,0.814284189675,3.629898182584352
"Fc1ccc(F)c2c1CCN(CCCOCC(F)(F)F)C2
",3.2919,0.6006701413109999,2.5310807557106845
"CCCC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",1.7804,0.89303972406,2.068331118299607
"Cc1cccc(NNC(=O)C2CCN(S(C)(=O)=O)CC2)c1
",1.10972,0.82725627816,2.116756087275672
"C[C@H](CCl)S(=O)(=O)N1CCN2CCCC[C@@H]2C1
",1.1136,0.737003260084,3.3003965024507598
"COc1ccccc1C(=O)N1CCC[C@@H](c2nn(C)c(=O)n2-c2ccccc2)C1
",2.5994,0.682552090493,2.6931529785388233
"Cc1ccccc1CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
",2.53622,0.598679983055,2.1239457998947007
"C[C@@H](Nc1cc2c(cc1Cl)NC(=O)CO2)c1ccoc1
",3.437,0.890486891312,3.1411079351367075
"CC[C@H](NC(=O)c1ccccc1C#N)C(=O)N1CCOCC1
",0.92548,0.909775361103,2.590793425624728
"Cc1noc(C)c1NC(=O)N(CCO)[C@@H]1CCCc2ccccc21
",3.19524,0.889337509374,2.957379992556437
"Cc1sc(=O)n(CCC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)c1C
",0.19474,0.8847309994679999,5.3467642249803164
"CCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)[C@@](C)(C(=O)NC2CCCCC2)C1
",2.5093400000000003,0.768917451711,3.0939480229821275
"C[C@@H](Cl)C(=O)c1cccc([N+](=O)[O-])c1
",2.4048,0.335377057698,2.5010684798963196
"S=C(NCc1ccco1)NCc1ccco1
",2.0369,0.79928365941,2.174161895970263
"O=C(CN1CCN(CCOc2cccc(Br)c2)CC1)NC1CC1
",1.7241,0.7863978555840001,1.949755856889917
"Cc1cscc1[C@H]([NH3+])CCC(F)(F)F
",2.68202,0.8138155900830001,4.210870143097983
"O=C(CCSc1ccccc1)N1[C@H]2CC[C@@H]1COC2
",2.5586,0.7905778709029999,3.7773756598910535
"Nc1cnc(-c2ccnc(N)n2)cn1
",0.098,0.674878597458,2.577811354922908
"CC(C)n1cc(CCCC(=O)Nc2ccn(C)n2)c2ccccc21
",3.9171,0.722130501615,2.3682843877004256
"N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=C(\[O-])c1ccc(NC(=O)c2ccco2)cc1
",4.07238,0.338637513533,2.6378916151557728
"CCOc1cccc([C@H]([NH2+]C)[C@H]2CCCO2)c1
",1.4986,0.848676283319,3.7510002500709216
"O=C(CCCc1ccccc1)N1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)CC1
",2.9422,0.659523940327,2.288783703602398
"C[C@H](C[NH2+][C@@H]1CCOc2ccc(F)cc21)Oc1ccccc1
",2.6802,0.917619693306,3.7154568733370583
"CCOc1ccccc1C(=O)Nc1nn2c(-c3ccc(OC)cc3)nnc2s1
",3.5124,0.5249643200190001,2.1800109634660814
"CN(C)/C(NCc1ccccc1)=[NH+]\C[C@]1(O)CCSC1
",-0.3576,0.543465331215,3.95057595133104
"Cc1nn(C[C@@H](CS)c2ccccc2)c(C)c1Br
",3.97604,0.812910374968,2.9335523430651183
"CCOC(=O)[C@H]1C(=N)NC2=CCCC[C@H]2[C@@]12C(=O)Nc1ccccc12
",2.3202700000000003,0.722268361731,4.5761849343085
"CC(=O)Oc1ccc(C[NH+]2CCc3c([nH]c(N4CCC(C)CC4)nc3=O)C2)cc1
",1.0727,0.6040812737,3.8993581685295564
"Cc1ccc(-n2cnc(N)c2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
",2.90212,0.447858051546,2.292816041647884
"CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2ccccc21
",4.21916,0.7488674784649999,2.7579051242334707
"CC(C)CCC(=O)NNC(=O)N[C@@H](C)c1ccc(Cl)s1
",3.2291,0.718244426927,2.821188097080027
"CC(C)C[NH+](C1CCCC1)[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1O
",3.0456,0.8094071929009999,4.891622330889329
"CC(C)(CCS(C)(=O)=O)CNc1c(Cl)cccc1C#N
",3.08448,0.864934922206,2.7288220363203197
"COc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccc(F)cc1F
",3.0044,0.438228423678,2.1646729944184013
"C[C@@H](C(=O)Nc1cccc2ncccc12)[NH+]1CCC(C[NH+](C)C)CC1
",0.0012,0.7371269695270001,4.4753506234556975
"CC(C)C(=O)NCCCNC(=O)c1cc(-c2ccccn2)nc2ncccc12
",2.5839,0.615491692571,2.334296775431893
"CC[C@](C)(O)C[NH2+][C@H](C)c1ccoc1
",1.065,0.753126935995,4.713690177247299
"[NH3+]C[C@@H](Cc1ccc(Br)cc1)C(=O)[O-]
",-0.4004,0.8277083821469999,3.663668271996112
"O[C@@]1(C[NH2+]CCSc2ccccn2)C[NH2+]CCOC1
",-1.9382,0.446030283544,5.023198168290031
"O=C(CCC(=O)c1cccs1)NCc1cc[nH+]c(N2CCCC2)c1
",2.4417,0.784622006363,3.1326743424515566
"Cc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(C(=O)NCc2cccs2)C1
",3.95752,0.823148840547,2.78877386344527
"O=C(Cc1ccc(F)cc1F)N(C[C@@H]1CCCO1)C1CCCC1
",3.4575,0.8126382759980001,2.718602983753332
"CCOc1ccc([C@@H]([NH3+])c2n[nH]c(-c3ccco3)n2)cc1OCC
",2.1934,0.6938416578190001,3.41461212908998
"Cc1ccc([C@@H](C[NH+](C)C)N2C[C@@H](C(=O)[O-])CC2=O)cc1C
",-0.91256,0.802946871014,4.38411158732011
"COc1cc(OC)cc(C(=O)N2C[C@@H](C)S[C@H](C)C2)c1
",2.6698,0.855810971248,3.0216148753529275
"Cc1c(-c2ccccc2)[nH+]cn1C[C@H](c1cccnc1)N1CCOCC1
",2.74612,0.707639258344,3.573520971971432
"Cn1cc(C#N)cc1C(=O)NC[C@H]1CCC[C@H](O)C1
",1.1776799999999998,0.8678582867739999,3.3305799696530487
"C[C@H]1C[NH+](C)CC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1ccco1
",-0.0765,0.8436249260940001,4.371757885486427
"O=C(NCCCOC[C@@H]1CCOC1)N1CC=C(c2ccccc2Cl)CC1
",3.5819,0.719421632977,2.9806192000591345
"Cc1nn(CCO)c(C)c1CN1C[C@H](CO)OC[C@@H]1C
",0.07384,0.8221678521889999,3.4920492809473327
"C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12
",1.7706,0.760867529384,3.980804301918993
"COc1cc(F)cc(NC(=O)NCc2ncn(C)n2)c1
",1.2845,0.8933116727079999,2.467086949237592
"CN(C(=O)CCc1cccc(OC2CCCC2)c1)C1CC[NH+](C)CC1
",2.0761,0.860138689258,3.2404204669458725
"Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)O
",2.38782,0.632513889045,2.2164295395977494
"CCc1cccc(Oc2nccn(CC)c2=O)c1
",2.6179,0.827491268517,2.1274832992950827
"O=C(CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N1CCOCC1
",3.667,0.422261692042,2.4349123257494814
"CCOc1cc2[nH]c(=S)n([C@@H](C)CC)c(=O)c2cc1OCC
",3.82749,0.7958093165800001,2.8550102742599623
"c1ccc(-n2cc(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)cn2)cc1
",1.5017,0.739077472727,3.2060542479593663
"O=C(NCc1ccncc1)N[C@@H](c1ccccc1)C1CC1
",3.0321,0.874986664516,2.3981761995482493
"N#Cc1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1
",4.2645800000000005,0.750036048276,2.7334953228281336
"N#Cc1ccc(C[NH+]2CCCC[C@H]2Cn2cncn2)c(F)c1
",0.92648,0.927106145971,4.45647706564475
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CSC[C@@H]1C(=O)[O-]
",0.7587,0.8341125292229999,3.4797387914368443
"COC(=O)CCN(C[C@H]1CCCO1)C(=O)c1ccc(Cl)nc1
",1.9193,0.593354902506,2.7483358573865133
"COc1cc(NCCc2ncc(C)s2)ccc1[N+](=O)[O-]
",3.02292,0.6469385681700001,2.3955517844024268
"CC(C)(C)SCCOC(=O)c1cnc([C@H]2CCCO2)s1
",3.6831,0.595794810308,3.3818795805965096
"O=C(Nc1ccccc1N1CCCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
",1.3908,0.826262063946,2.968092346351252
"COC[C@H](C)OC(=O)c1csc(-c2ccccc2OC)n1
",3.0104,0.759715374488,2.608920354976039
"O=C(NCc1cc(C2CC2)[nH]n1)c1cc2c([nH]c1=O)CCCCC2
",2.1743,0.7545590303059999,2.7430823023177773
"Cn1cc(N2CC[C@@H](N[C@@H]3CCCc4ccc(Cl)cc43)C2=O)cn1
",2.846,0.924403842183,3.3775384877824615
"O=C(Nc1ccc2[nH]ccc2c1)c1ccc2[nH]cnc2c1
",3.2965,0.516204564921,2.223661486437132
"O=C(C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccc(F)c(F)c1
",1.4771,0.46277052149,3.1805647538488184
"O=C(COc1ccc2ccc(=O)oc2c1)NCCCN1CCCC1=O
",1.3005,0.610903867329,2.2457127746381804
"CC(C)OC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(C)Oc1ccccc12
",1.8818,0.646610334153,4.5444478921479785
"Cc1ccsc1CN1C(=O)CNC(=O)[C@@H]1c1ccccc1
",2.25622,0.947075039224,2.8869043836592208
"CCn1ccc(NC(=O)CC2CCN(C(=O)Cc3ccccc3)CC2)n1
",2.7129,0.8631697525640001,2.16494272023289
"C[C@H]1CN(C2(C(=O)N(C)C)Cc3ccccc3C2)C[C@@H](C)O1
",1.7214,0.840283306259,3.4868635055880066
"CCCCN(C(=O)c1ccccc1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C
",2.2622,0.888024870504,4.974765522043908
"CCOc1ncccc1C(=O)N1CCC(c2cc3nccnc3[nH]2)CC1
",2.7714,0.7767523857199999,2.620103983390786
"COc1ccc(F)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
",2.8732,0.618994235028,2.6279515746229802
"C[C@@H](NC(=O)c1ccc2ncccc2c1)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1
",1.2054,0.7443473154350001,3.1679143984019285
"Cc1cc2c(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(c5ccccc5)CC4)C3)[nH+]ccc2s1
",2.15162,0.512656402438,4.398677855650068
"Cc1ccc(N2C[C@@H](C(=O)N(CC(N)=O)C(C)C)CC2=O)cc1
",1.0702200000000002,0.8932890786509999,2.6471758463745823
"CC(C)NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1
",1.5689,0.937329706704,1.9995316840926467
"Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)N(C)C)CC2)c1
",1.01354,0.8768052896619999,3.7653221470987273
"CC(C)c1ccc(CCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
",3.6992,0.7004004889030001,2.4313542523719853
"Cc1cc(F)c2c(c1)C(=O)C(=O)N2[C@H](C)[C@H](C)O
",1.43272,0.817175034452,3.415134217305882
"Cn1cc(-c2cccc(C[NH+](Cc3ccco3)C[C@@H]3CCCO3)c2)cn1
",2.4442,0.7101159375139999,4.038985992002574
"CN(C)C(=O)CN(CC(F)(F)F)C(=O)CCCO
",0.238,0.770024067522,2.4966953591022807
"CC(C)=C[C@@H]1[C@H](C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)C1(C)C
",4.0941,0.6621303141570001,3.606951492507088
"CCOCCN(C)C(=O)N[C@@H](CC)c1ccc(C)cc1
",3.12402,0.768349722895,2.5341542509261803
"CC(=O)Nc1ccc(C[NH2+][C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc1
",4.11692,0.492920682389,3.279232023156656
"O=C(Cc1ccc(F)cc1F)N[C@H](CCO)C(=O)[O-]
",-0.8756,0.7374844334559999,3.01869590584659
"C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)N(C)C
",3.3463,0.689941019058,3.0162205629111174
"Cc1cc(F)ccc1CCN1CCC([NH3+])CC1
",1.38292,0.85478651499,2.775686774148248
"COc1ccc(CN2CCc3nnc(CNC(=O)[C@H]4CCC(=O)N4)n3CC2)c(OC)c1C
",0.55682,0.657006090253,3.171265827685541
"CSc1cccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)c1
",4.416,0.786827580789,1.9323639076689485
"C=CCCC[C@@H](C)OC(=O)c1c(C)nn(C)c1Cl
",3.28352,0.444939295522,3.027673304603581
"O=C(NCc1ccc(C(=O)[O-])o1)c1ccc(Cl)cc1
",1.2265,0.922572335861,2.2639003223343863
"C[C@@H]1CCC[C@@H](CNc2ccn(CCCC(=O)N(C)C)n2)C1
",2.9897,0.833746681347,3.215584548585197
"Cn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1cc(F)ccc1F)C2
",3.1621,0.590761998717,2.508925978439548
"CO[C@@]12OC(C)=NC1=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]
",0.2849,0.405197036261,4.809739650757427
"COc1cc(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)ccc1NC(C)=O
",4.4552,0.7861116134180001,2.3847279232743297
"COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1ccccc1C
",2.9624200000000003,0.625137120451,1.844821022973834
"CN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
",2.8566,0.52998470208,2.3630529560680955
"O=C1CCC[C@@H]1[C@H]1CCCN1S(=O)(=O)CC1CC1
",1.5598,0.786587872992,3.348462394065293
"CC(=O)Nc1cccc(NC(=O)C(=O)c2cnn(-c3ccccc3)c2)c1
",2.6521,0.545510717081,2.090383127717299
"CC(C)(C)OC(=O)N1CCC2(CC1)CO2
",1.7863,0.580117264138,2.8320154204925068
"C[C@@H]1[NH2+]CC[C@H]1C(=O)N1CCC[C@@H]1c1cccc(Br)c1
",2.0844,0.8845910695460001,4.1089591841937185
"CCC[C@H]1C[C@@H]1N/C(=[NH+]/CC)N1CCN(c2ncccn2)CC1
",-0.1667,0.602206856971,4.034545092367534
"CC[NH+](CC(=O)N(C)C)[C@H](C)[C@@H](C)C(=O)OC
",-0.823,0.651026138231,4.6486136896900065
"O=C(c1cnc2ccc(F)cc2c1)N(Cc1ccco1)C[C@@H]1CCCO1
",3.7883,0.6784732933259999,2.7985349895328167
"CN(CC(=O)Nc1ccc(Br)cn1)C(=O)Cc1ccc(O)cc1
",2.1893,0.8383823739659999,2.099802272973834
"C[C@@H](Cn1ccnc1)[NH2+]Cc1nc2cc(C(C)(C)C)ccc2o1
",2.4739,0.786364452281,3.8060892344257367
"CC(C)(C)OC(=O)N1CCC[C@@H]1COc1nsc2ccccc12
",4.0746,0.817315198422,2.931216808390236
"O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)c1c(O)cccc1O
",2.6054,0.808209434112,3.0751146571311287
"CC(C)CC(C)(C)C(=O)N(C)CCCN1CC[NH+](C)CC1
",0.7375,0.763442999145,3.801264499553049
"COc1ccc([N+](=O)[O-])cc1OS(=O)(=O)c1c(F)cccc1F
",2.6493,0.4678490727570001,2.2561501948100613
"C[C@H](CO)N(C)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",0.7152,0.851802499223,3.26420018133954
"O=C(NNC(=O)[C@H]1CCCO1)N[C@H]1CCCc2ccc(F)cc21
",1.7125,0.7313517701710001,3.140680391396864
"CCOC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
",2.2825,0.4642151528540001,2.6075659208162687
"COc1ccc(Br)c(NC(=O)NCc2ccccn2)c1
",3.1744,0.888517824331,1.9153149856748384
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)N[C@@H](c2ccccc2)C2CC2)c1
",3.9328,0.670194750249,2.771634541247433
"C[C@H](CCl)CS(=O)(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",-0.0096,0.721486247712,5.4699600473802485
"Cc1ccc(NC(=O)[C@](F)(Cl)C(F)(F)F)c(C)c1
",3.70884,0.632300267289,2.740362978516625
"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@@H](C)c3ccccc3)c12
",3.64512,0.7713236798399999,2.6173492521509463
"CCOC(=O)Nc1cccc(-n2cnnc2)c1
",1.8357,0.882008973343,2.1935271783868675
"CC[C@@](O)(C(=O)[O-])[C@H](C)c1cc(F)c(C)cc1F
",1.2677200000000002,0.893435122532,3.9070639191489054
"O=C(Nc1cccc(OC(F)F)c1)N1CCC[C@@H]1C[NH+]1CCC[C@@H]1CO
",1.3239,0.715659751778,4.350276379743128
"C[C@H]([NH2+]CCCN1CCCC1=O)c1nc2c(s1)CCCC2
",1.6588,0.81940218471,3.919650600557077
"CNC(=O)COC(=O)c1ccc(Br)cc1F
",1.491,0.866447531102,1.8999284395701592
"COc1ccc(F)cc1NC(=O)N(C)CC(C)(C)O
",2.0689,0.8839515962960001,2.223990481986055
"CCn1cc(S(=O)(=O)N2CCC[C@@H](c3cc(C(=O)NCC4CCCCC4)on3)C2)cn1
",2.7694,0.6919232807260001,3.2029203440982474
"Cn1c(C(=O)NCc2ccco2)c(Br)c(=O)n(C)c1=O
",0.3695,0.892626560347,2.5098440005196423
"Cc1[nH+]n(C)c(N(C)[C@H]2CCSC2)c1CO
",0.58162,0.859045504701,4.564423923890066
"CCOc1ccccc1NC(=O)Cc1c(CC)noc1CC
",3.3793,0.8347903031270001,2.311827823687997
"CCOC(=O)c1nnc(Cc2ccc([N+](=O)[O-])cc2)o1
",1.7453,0.468372702928,2.2678086525342955
"CCc1cnc(CN2CCc3ccc(F)cc3[C@@H]2C)o1
",3.4954,0.838403655217,2.998621295460594
"CN(C)C(=O)CN1CCOc2ccc(Cl)cc21
",1.6269999999999998,0.811173954365,2.1816361399420288
"COc1ccc(NC(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1
",3.5091,0.6762360251430001,1.7171871217584282
"CC(C)Cc1ccc(-c2ccc(N)cc2)cc1
",4.1343,0.750839451056,1.5642060049174802
"CCc1oc2ccccc2c1CN(C)C(=O)c1cnccn1
",3.0574,0.733330077774,2.3834881923515923
"CCOCCN(C)C(=O)N[C@H]1CC[C@@H](C)c2ccccc21
",3.3029,0.830631589315,3.1498328935902933
"COc1ccc([C@H](C)NC(=O)NCc2ccnc(OC(C)(C)C)c2)cc1F
",3.967,0.773732718316,2.7662184298467767
"Cc1cc(C)n(-c2ccccc2[N-]S(=O)(=O)c2cc(C)c(C(=O)[O-])s2)n1
",2.61666,0.664659451684,3.6502726097236815
"Cc1c(C(=O)N[C@H]2CC(=O)N(C3CCCCCC3)C2)cnc2ccnn12
",2.09122,0.8587845590600001,3.0289491757676363
"CN(CCOc1ccc2c(c1)CCC(=O)N2)[C@H]1CCC[C@@H]1S(C)(=O)=O
",1.8476,0.836988980097,3.4121400064478227
"COc1ccc(C)cc1NC(=O)CCC(=O)c1ccc(F)cc1
",3.74432,0.802242539076,1.6901724652815258
"c1cc(N2CCCC2)ncc1C[NH+]1CCC[C@H](CN2CCOCC2)C1
",0.8089,0.870017241291,4.017999435019251
"CN1CCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)CC1
",2.0224,0.837235065272,2.13330208197063
"COc1c(C)cccc1C(=O)NCCCNC(=O)c1ccc(C)nc1
",2.25694,0.758828520775,2.005402664748072
"Nc1nc(SCC(=O)N2CCS[C@@H]2c2ccccc2F)n[nH]1
",1.8923,0.832404916127,3.0915692852489736
"COc1ccc(C2(CNC(=O)c3cccc4c3O[C@H](C)C(=O)N4)CCCCC2)cc1
",4.0465,0.7542199565090001,2.99110161170764
"C#CC[C@@H](C)OC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
",3.7035,0.502766924974,3.0930130286561317
"Cc1cccc([S@](=O)Cc2ccc(C(=O)NCc3cccc(Br)c3)o2)c1
",4.58832,0.592771886448,2.8200570926075517
"COc1cc(C#N)ccc1O[C@H](C)c1nnc(-c2cccc(C)c2)o1
",4.0653,0.673317887975,2.6790461814188617
"CC(C)C[C@@H](CNC(=O)[C@@H]1CCCO1)N1CCOCC1
",1.0285,0.8022503813699999,3.1425217432219017
"CC(C)Sc1cccc(C(=O)Nc2ccc(F)cc2)c1
",4.5785,0.797955114702,1.7497671690178116
"CS[C@H]1CCC[C@H]1N(C)C(=O)c1c[nH]c2nccc(Cl)c12
",3.5724,0.916079620629,3.779114771034884
"COc1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1
",3.14932,0.877821659698,2.775599060437312
"Cc1ccc(OC(F)(F)F)cc1C(=O)[O-]
",1.25712,0.7605761045749999,2.5756597460228523
"O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)[C@H]2CCCO2)CC1
",2.2356,0.8249021723409999,4.122309019286902
"N#Cc1ccc(F)c(CN(CCO)c2ccccc2)c1
",2.69628,0.904342442111,2.122888265027066
"[NH3+][C@@H]1CCC[C@@H]([NH2+]CCCOc2ccccc2)C1
",0.5720000000000001,0.726383088706,4.414939195226396
"Cc1ccc(Nc2nnc(SCC(=O)N3CCCCC3)s2)cc1C
",4.00314,0.785949009638,2.1490200949599187
"COc1ccccc1NC1CCN(C(=O)c2ccccc2)CC1
",3.4119,0.921673539132,1.7065783493228572
"Cc1ccc(CC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1O
",1.29632,0.7235786886810001,3.3689808404803347
"C[NH+](C)Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc3[nH]ccc3c2)cc1
",3.1798,0.724663945353,3.355175186603533
"COC(=O)c1ccc(N2CCN(C(=O)c3cc(C)no3)[C@H](C)C2)cc1
",2.12052,0.7978340801430001,2.677698702700397
"CC(C)(CNc1cnn(-c2ccccc2Br)c1)S(C)(=O)=O
",2.8699,0.8701008767749999,2.7853067783269068
"CCc1cccc(NC(=O)NCC(=O)[O-])c1
",0.1204,0.7773414227869999,2.315496377446234
"COC(=O)c1ccc(NC(=O)C[C@@H](C)n2cccc2)c(O)c1
",2.5701,0.6553516718469999,2.7846577017505036
"Cc1ccc(C(=O)OC2CCN(c3ccc(Cl)cn3)CC2)cc1
",3.86922,0.7754408108399999,1.9846355771696391
"Cc1cccc([C@H]2CCCN2c2ncccn2)c1C
",3.43494,0.8036135597409999,2.6373623640942263
"CCOC(=O)C[NH+]1CCC[C@]2(CCC(=O)N(CC)C2)C1
",-0.1431,0.753728288624,5.0027224717468135
"CC(C)Cn1cc(C(=O)Cl)cn1
",1.9181,0.680480298912,2.5904338691001456
"Cc1cc(CN(C)C(=O)CSc2cccc(C(F)(F)F)c2)no1
",3.75252,0.752594105855,2.372256256490317
"Cc1cc(C(=O)N2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)c(C)o1
",3.24454,0.75944033512,2.5386969677551807
"CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
",3.2992,0.818177059016,2.732050583741959
"C[C@H]1CC(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)C[C@H](C)O1
",3.0331,0.8431478167990001,3.3013422841090314
"C[NH2+]Cc1nccn1Cc1cc(F)cc(Br)c1
",1.5262,0.92118024604,3.2794963895328646
"C[NH2+]C[C@@]1(c2cccc(Cl)c2)CC[C@H]1C
",2.2009,0.813367846094,4.125475735228944
"Cc1cnc2nc(-c3cc(F)c(F)cc3C(=O)[O-])[nH]c2c1
",1.57502,0.7827629501019999,2.958346803456042
"CC[C@H](NC(=O)c1cccc(OCC=C(C)C)c1)C(=O)N1CCOCC1
",2.3988,0.758653164519,2.703981032458888
"CC(=O)N1CCN(C(=O)CCCc2ccc(C(C)(C)C)cc2)CC1
",2.9975,0.842587627486,1.934325810983026
"C[C@@H](CSc1nc(C(F)(F)F)ccc1C#N)C(=O)[O-]
",1.45018,0.7919044320919999,3.565123399059262
"Cc1nc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)oc1C
",3.1391400000000003,0.557965689097,2.5540963760392046
"Fc1cc(NC(=S)NC2CC2)ccc1N1CCCC1
",2.8747,0.8256198645139999,1.9862591999347727
"CC[NH+]1CCCn2nc(C[NH+](C)Cc3noc4c3CCCC4)cc2C1
",-0.2267,0.813725379093,5.436659590972887
"O=C(CC1(O)CCCC1)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
",3.3894,0.714997167449,2.05598829950036
"CC(C)OC(=O)[C@@H](C)N(C)Cc1ccc(C(=O)N(C)C)[nH]1
",1.4884,0.8154244118520001,3.2726647333095698
"CNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCC(F)F)nc1
",1.7601,0.832327751885,3.2201761256799286
"O=C(COc1ccc2c(c1)CCC2)NCCNC(=O)c1ccccc1
",2.1003,0.763004996499,1.8507228905496669
"Clc1cc(CN2CCc3cncnc3C2)cc2c1OCCO2
",2.4595,0.8507896086929999,2.5990724696127927
"C[C@@H](O)[C@@H]1CCCN(C(=O)c2cnn3cc(Br)cnc23)C1
",1.7248,0.8996178769740001,3.343892606758481
"Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(C)o4)cc3)CC2)cc1
",3.37964,0.563466111793,2.168978966476205
"C[NH+](C)[C@@H](CNC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1cccs1
",2.2557,0.7543677233580001,3.592629963563695
"C[C@@H]1CC(=O)N=C(SC[C@@H]2CO2)N1
",0.3828,0.669181525722,4.208196102697587
"CC(C)(C)NC(=O)C[NH+]1CC[C@H](O)C1
",-1.4494,0.541801724643,4.966764485158448
"Cc1cc(NC[C@H](C)[NH+](C)C)cc(C(=O)[O-])c1N
",-1.11438,0.609905858643,4.370972834063483
"CSC[C@H]1CCN(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)C1
",3.3132,0.885599642714,3.104384587201059
"CC(C)[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1
",3.8343,0.8789876062279999,3.1563397336842214
"CCN(CC)c1ccc([C@@H]2Nc3c(O)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1
",4.9731,0.31774566065000004,3.672065877348508
"COc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1
",4.0768,0.642986068905,2.7798164855560987
"Cc1noc(C)c1[C@H](C)NC(=O)c1ccn(-c2ccccc2Cl)n1
",3.62154,0.763951803029,2.8939335786981246
"C[C@@H]1C[C@H]1NC(=O)CCc1nc2cc(Br)ccc2s1
",3.516,0.904919366605,3.0417910001320028
"COc1ccc(Cl)cc1C(=O)NC[C@H](O)c1ccc([N+](=O)[O-])cc1
",2.7202,0.612772877926,2.3821288819023843
"C[C@H]1CN(C(=O)N2CCCC2)[C@@H](C)C[NH2+]1
",-0.1418,0.615123730668,4.323195515448726
"O=C1NC2(CCCC2)C(=O)N1C[C@H](O)c1ccccc1C(F)(F)F
",2.6034,0.827525821084,3.3495214633112536
"CC1(C)CN(S(=O)(=O)c2ccc(Br)s2)CCS1
",3.0267,0.8085882480140001,2.959198354415806
"COc1ccc(C(=O)Cc2nc3cc4ccccc4cc3c(=O)[nH]2)cc1
",3.5103,0.443809920452,2.1507014894636605
"Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(F)cc3)CC2)c1C
",2.95514,0.7125191968089999,2.072944231053194
"CCC(=O)Nc1ccc(I)cc1C(=O)[O-]
",1.0032,0.857568084391,2.6160119649577616
"COC(=O)[C@H](C)[C@H](C)Nc1ccc(OC)c(Br)c1
",3.0672,0.8382418483190001,2.9803477402191394
"NC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1
",-0.1257,0.626590774216,5.124331346398296
"C[C@H](NC(=O)NCCNC(=O)c1ccco1)c1ccc(F)cc1Cl
",2.8623,0.692921801957,2.5878529816832003
"CC[NH+]1CCC(NC(=O)C[NH+]2C[C@H](c3ccc(OC)cc3)C[C@@H]2C)CC1
",-0.3607,0.671672389259,5.115957460824207
"COc1cc(C[NH+]2CCCC[C@H]2[C@H](C)O)c([N+](=O)[O-])cc1OC
",0.9302,0.609052687226,4.390462398329034
"COC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1F
",0.8046,0.841032973088,2.465909986272976
"C=CCN(C(=O)Cc1ccc(C)nc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
",4.18342,0.32723316993,2.515136658586714
"COc1cc(C)c(N[C@@H](C)c2ccoc2)cc1OC
",3.77832,0.862675088397,2.674503828667387
"Cc1c(-c2ccnc3cc(C(=O)Nc4ccn(C56CC7CC(CC(C7)C5)C6)n4)nn23)cnn1C
",3.81232,0.488401014313,4.2188626368882725
"CCOc1cc(C[NH2+]Cc2cc3ccccc3o2)cc(Cl)c1OC
",3.7571,0.687582195325,3.0108408307458703
"[NH3+]C1(CO)CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
",0.7162,0.6524617994609999,3.1514496599162864
"C[C@H]1CC(C(=O)N[C@@H](C)C(=O)NCc2ccco2)C[C@@H](C)O1
",1.6041,0.873249228324,3.4212071715132994
"Cc1cccc(C[NH2+]Cc2ccc(N3CCCC3)nc2)c1C
",2.56224,0.917638663258,2.9445147033406034
"N#CC1=C[C@@](N)(Cl)CC=C1
",1.29008,0.427189608324,4.4759570529794885
"CCc1nn(C)cc1CNC(=O)NC[C@H](O)c1ccccc1F
",1.6544,0.763443648329,2.8968522188931907
"CN(C(=O)CCCC1CCCC1)c1ccc(Br)cn1
",4.1674,0.782357185249,2.340128430704004
"CCC(=O)N1CCc2cc(CNC(=O)NC3CCCCC3)ccc21
",3.1176,0.879820349028,2.153872268872961
"CCC(CC)NC(=O)Cn1cnc2ccc(Cl)cc2c1=O
",2.3547,0.922832697195,2.1420277053128056
"CC[NH2+][C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@H](C)C2)CCC1(C)C
",2.9682,0.82515319145,4.916793278375243
"O=C(NC1CC1)c1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
",4.1684,0.801953318762,2.0609171706292315
"CCCCN1C[C@@]2(CCCN(C(=O)c3ccc[nH]c3=O)C2)CCC1=O
",2.0198,0.911651408552,3.494392155913518
"COCCN1CC2(CCC1=O)CC[NH+](C/C=C/c1ccc(OC)cc1)CC2
",1.6423,0.796951932747,3.9658278493254286
"C[C@H](O)CNC(=O)c1cccc(Oc2ccc(C#N)cn2)c1
",1.85618,0.883615126264,2.583401366071378
"Nc1ccc2c(c1)CC(=O)N2Cc1cccs1
",2.4196,0.824615512263,2.2783221548389867
"CCCCOCC(=O)Nc1cccc(N2CCCNC2=O)c1
",2.3615,0.760380784849,2.149584895648296
"C[NH2+][C@H](c1ccc(Br)cc1)[C@@H](C)c1ccncc1
",2.8821,0.917255881618,3.718044855603756
"Cc1ncc2c(c1CNC(=O)CCCc1ccc(Cl)cc1)CC[NH2+]C2
",2.30202,0.8334029369079999,3.1047935438689507
"COc1ccc2nc(NC(=O)c3cc(Cl)c(NC(C)=O)cc3OC)sc2c1
",4.1776,0.6382947569749999,2.110760423376483
"C[C@@H](c1ccccn1)[NH+](C)CCn1cnc2ccccc2c1=O
",1.0674,0.7771637234469999,3.7340279438444153
"COc1ccc(-n2cnnc2SCC(=O)N[C@](C)(C#N)C(C)C)cc1
",2.42248,0.763318915431,2.86244059472142
"C[C@@]12CSCC(=O)N1[C@@H](C(=O)N1CCOCC1)CS2
",0.2522,0.71171450617,3.7219117064696894
"Cc1noc(C)c1CCCNC(=O)Nc1nc(-c2ccccc2)cs1
",4.16924,0.624430636181,2.1772858515612583
"COc1cccc(/C=C/C(=O)Nc2nc(C)cs2)c1OC
",3.12062,0.850952974077,2.151650660849379
"CNS(=O)(=O)c1cc(-c2ccc(NC3CCCCCC3)nn2)ccc1C
",3.49482,0.76526992259,2.321331360565532
"CC[C@H](C)[NH2+][C@@H](CC(=O)NC1CC1)C(N)=O
",-1.1291,0.541942158425,4.2716581247403935
"CC(=O)N1CCN(Cc2cc(NCC3(C(=O)N(C)C)CCCC3)cc[nH+]2)CC1
",1.2253,0.805258651977,3.5225968338544837
"Cc1cc(C(=O)N2CCN(C(=O)N(C)C)CC2)c2ccc(F)cc2n1
",2.1217200000000003,0.799258080144,2.1851415371799874
"CC(C)[NH2+][C@@]1(C(N)=O)CC[C@H](n2cccn2)C1
",-0.196,0.7856808294509999,4.695738237311644
"Cc1cc(Cl)ccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)s1
",4.49662,0.769019948954,2.688964889644577
"C[C@H](NC(=O)Nc1ccccc1SCCC(N)=O)c1ccncc1
",2.9318,0.666773163443,2.6379288613347156
"Cc1cccc(C(C)C)c1NS(=O)(=O)c1cccc(-c2nnco2)c1
",3.96922,0.720828421036,2.3565114559568627
"CCOC[C@H]1CCCN(C(=O)Cc2csc(NC(=O)C(C)(C)C)n2)C1
",2.9453,0.8313133665369999,2.907500795390316
"CNC(=O)c1cc(Cl)ccc1NC(=O)Cn1cccc(C(F)(F)F)c1=O
",2.5188,0.844399500861,2.234413225727396
"CC(C)[C@H](CNC(=O)CSC(C)(C)C)N1CC[NH+](C)CC1
",0.4892,0.763984479305,4.2349601528899905
"O=C(c1scnc1C1CC1)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",3.2468,0.909678748204,3.550313898355016
"CCc1noc(-c2ccc(CCN[C@@H]3CC[NH+](C4CC4)C3)cc2)n1
",1.2507,0.8130864558609999,4.121869046788672
"CCN(C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2)c1cccc(Cl)c1
",4.45742,0.641061530877,2.5407529348649938
"C[C@@H](OC(=O)c1ccn(-c2cccc(F)c2)n1)[C@@H]1CCOC1
",2.5932,0.8126389715350001,3.2524978417436525
"O=C(O[C@H]1CCCCC1=O)c1ccc(Cl)c(N2CCCC2=O)c1
",3.1353,0.785327828366,2.7843261575026603
"O=C(N[C@@H](CO)c1ccccc1F)c1nccc2ccccc12
",2.8373,0.773261392031,2.5362281585785063
"CC(C)OCCCNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12
",3.5691,0.587751930207,3.2074790277691214
"O=C1C=CS(=O)(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12
",0.6883,0.5623407806899999,5.494209311248525
"COc1ccccc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
",1.82714,0.840034297661,2.0732111543740928
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cccc(Oc3ccncc3)c2)C1
",1.6693,0.885934412942,3.649155879086808
"Cc1cc(C)cc([C@H](C)NC(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)c1
",3.63834,0.7953558610439999,2.720326263526612
"C[C@@H]1CCCC[C@H]1CNC(=O)[C@H]1[C@@H]([NH3+])[C@H]2CC[C@@H]1C2
",1.5855,0.806794040291,5.051511556745841
"C[C@@H]1CN(C(=O)N2c3ccccc3C[C@@H]2C(=O)[O-])C[C@@H]1C
",0.8754,0.781711811675,3.7923097092204885
"Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Cn4ccccc4=O)cc3)CC2=O)c1C
",3.50504,0.6776022901440001,2.6228684878084696
"COC(=O)[C@@H]1C[C@H]1C(=O)N1CC[NH+](C2CC2)CC1
",-1.315,0.670975479715,4.688196855603755
"O=C(NCCc1ccccc1)c1cncc2cnccc12
",2.6023,0.794985111762,2.0010197990922194
"COc1ccccc1OCCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1
",2.55172,0.761445562992,2.35056809369644
"C[C@@H](CCl)CS(=O)(=O)[N-]c1cc(Cl)ccc1-n1cccn1
",3.7356,0.7264862258339999,3.97289841548946
"CC(=O)Nc1ccc(Br)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
",4.484,0.642700948958,2.430763816089033
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCCc2cccc(O)c2)C1
",0.2995,0.645243108291,3.8298808727297984
"CC[NH+]1CC[C@H](CNC(=O)Nc2cc(C)nn2C)C1
",-0.22528,0.728605060332,4.4287602309012355
"Cc1cc([C@@H]2CN(C3C[C@H](C)O[C@H](C)C3)CCO2)ccc1F
",3.46342,0.8169835968610001,3.6923572589721134
"C#CCOc1c(Cl)cc(C=O)cc1Cl
",2.8179,0.584049022463,2.5194534601860656
"CC[NH+](CC)CCN[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C
",0.6787,0.7340150127509999,4.537996296204515
"CC(=O)Nc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1
",4.3437,0.541962314775,1.970354070958344
"CCOC(=O)[C@H](C)N(C)Cc1ccc(-n2cncn2)cc1
",1.6507,0.762766927993,2.672657251977343
"CCC(=O)N(C)c1ccccc1C(=O)Nc1cccc(-c2cccs2)c1
",5.0402,0.661071687133,2.112720341854514
"COc1ccc(C(C)=O)cc1Cn1cnc2sc(C)c(C)c2c1=O
",3.33434,0.669979620149,2.2245810557382715
"C[C@H]1C[C@@H]1[C@H](NC(=O)N[C@@H](C)[C@@H](C)CO)c1ccc(Cl)cc1
",3.3532,0.737085195413,3.683288973754462
"O=C(/C=C/c1nc2ccccc2o1)Nn1cnc2ccccc2c1=O
",2.3212,0.582347171979,2.4935391181576736
"COc1ccc([C@@H](NC(=O)NCC2(SC)CCOCC2)C(C)C)cc1
",3.6037,0.754442075724,3.2274859554476496
"Cn1nccc1NC(=O)C[C@H]1C[NH2+]CCO1
",-1.2891,0.709720850669,4.200983318842941
"CCn1ncc(C(=O)N2CCC[C@H](c3cc4nc(C)c(C)c(O)n4n3)C2)c1C
",2.59636,0.7501174689569999,3.342165053451845
"CCc1[nH]nc(-c2ccccc2Cl)c1NC(=O)Cc1ccc(F)cc1
",4.6128,0.669034669953,2.159413099665267
"C[C@H](O)C1CC[NH+](CC(C)(C)CCC#N)CC1
",0.99208,0.76220711765,4.872970990552559
"C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+]1CCN(CC(=O)N2CCCC2)CC1
",-0.0127,0.784354040554,4.310713186623768
"O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CC[C@H]2[NH2+]CCC[C@]2(CO)C1
",0.2176,0.733247564949,4.207917962734545
"O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCC[C@H]1C(=O)[O-]
",2.2002,0.932360806642,3.1340720175678283
"COCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2ccccc21
",3.956,0.680088168606,2.972199792618312
"CCC(CC)[C@H](C(=O)[O-])c1ccccc1
",1.9563,0.74090773972,3.0236365649577976
"CCOC(=O)[C@@]1(NC)CCC[C@@H]1CCN1CCOC[C@@H]1C
",1.4186,0.75944431999,3.882988745321733
"Cn1cnn(-c2ccc(NCc3noc(C(C)(C)C)n3)cc2)c1=O
",1.8636,0.791043011936,2.776710186309192
"OC[C@H]1CN(Cc2c[nH]nc2C2CCCCC2)C[C@H]1C[NH+]1CCCCCC1
",1.9566,0.716340618062,4.637506160680632
"CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C)C1
",3.7065,0.700771452361,3.5368817567135853
"N#Cc1nccn1CC[C@@H]1CCC[C@]1(C#N)NC1CC1
",1.95936,0.890901107227,4.25996222905186
"C=CCOc1cccc([C@@]2(C)Nc3ccccc3C(=O)N2[C@H](C)CC)c1
",4.7905,0.7281686649469999,3.335281469128188
"O=c1oc2ccccc2c2nn(-c3cccc(Cl)c3)cc12
",3.7853,0.487105096757,2.241416634303544
"CC(C)OCCN1CCC([NH2+][C@H]2C[C@H]3CC[C@@H]2C3)CC1
",1.6278,0.808459545338,5.115559854905658
"CC[C@H]1CCC[C@H]([NH+]2[C@@H](C(=O)[O-])CC[C@H]3CCCC[C@H]32)C1
",1.3112,0.862164831787,5.297180137374986
"CCN(C[C@H](C)C#N)C(=O)C[NH+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1
",0.97658,0.7335770568469999,4.479898257522891
"O=S(=O)(N1CCCC1)N1CCCCC[C@H]1c1cc(-c2ccc3c(c2)OCO3)on1
",3.3280000000000003,0.742097967216,3.0851640105401312
"COc1ccc([C@H](C)N(C)C(=O)Cc2cccc(F)c2)cc1
",3.5964,0.8231552624899999,2.2632796437429388
"CC(C)C[C@@H]1COCCN1Cc1noc(Cc2ccccc2)n1
",2.9073,0.8132848208840001,2.9026134523891742
"O=C(NCc1ccccc1)[C@H]1CC12CCN(C(=O)/C=C/c1cccs1)CC2
",3.7064,0.7817539137389999,3.3357097083505467
"C[C@H]1CN(CC2CCN(c3ccc4cc(C#N)ccc4n3)CC2)C[C@H](C)O1
",3.4320800000000005,0.8177830688400001,3.1798636754735305
"Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1
",3.62112,0.719170487634,1.9984705435090917
"Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C)C1=O
",4.2385199999999985,0.818718412501,2.7213285561680567
"CC[NH+](CC)Cc1c2occ(-c3ccc(Br)cc3)c(O)c-2ccc1=O
",3.3044,0.6755786089749999,3.5706549724403787
"O=C(c1cn(C2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)nn1)N1CCCCC1
",2.2082,0.730979358471,2.5253247114712227
"O=C(NNC(=S)NCCc1ccc(Cl)cc1)c1ccoc1
",2.2846,0.595976257189,2.1731097742783234
"O=C(NC1CCCCC1)NC1CCN(c2nnc(C3CC3)s2)CC1
",3.0162,0.867126662914,2.447995880913096
"CC1=C2C(=O)N=C([C@H](C)OC(=O)c3nccnc3N)N=C2S[C@H]1C
",1.3931,0.830555500346,4.298405590245214
"Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)nc(C)n3C)c([N+](=O)[O-])c1
",3.49244,0.511310804532,3.2885883402490403
"CC[C@](C)([NH3+])C(=O)Nc1ccccc1Oc1ccccc1
",2.8280000000000003,0.880736259411,2.828583718730929
"C[C@H]1CCC[C@@H]1NC(=O)c1cccc(CN2CC[NH+](C)CC2)c1
",0.9353,0.880028087525,3.769795076711549
"Cc1cc(F)cc(NC[C@@H](O)c2cccs2)c1
",3.34112,0.8570706929359999,2.700832152759915
"C[C@H]1c2cc3c(cc2C2(CCCC2)C[NH+]1C[C@@H]1CCOC1)OCCO3
",2.2656,0.8950560417769999,4.9621816547559225
"CN(CCC(N)=S)C(=O)Cc1c(F)cccc1F
",1.6419,0.835933921748,2.3120365798380687
"CC[C@@H](NC(=O)[C@@H](C)Oc1ccc(SC)cc1)c1c(C)nn(C)c1C
",3.79364,0.739386500896,3.1345385843405187
"Cn1ccnc1C(=O)N1CC2(CCCC2)c2ccccc21
",2.8923,0.799304873883,3.0583857834070143
"O=C([O-])[C@H]1CC=CC[C@H]1c1nc2cc(Br)ccc2o1
",2.39,0.797114009775,3.810086065444049
"O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1
",4.0905,0.7855385022920001,1.767263573220788
"C[C@H](NCc1ccc(OC(F)F)c(Br)c1)C(=O)N1CCCCC1
",3.5411,0.7878328845550001,2.6558858727393466
"CCCCC[NH+]1C[C@@H]2CCCN2C[C@@H]1C(C)C
",1.5641,0.722162603216,4.74417656983312
"Cc1ccc(C(=O)NC[C@H](c2cccs2)N(C)C)c(C)c1
",3.39764,0.8996673831399999,2.4761721555425087
"Cn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)c3ccccc3F)cc21
",3.4209,0.503612439878,2.247289910498949
"Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCN(c4ccccc4)CC2)CCCC3)n1
",2.2734400000000003,0.615862371411,2.5688808834547987
"CC(C)CCN1C(=O)c2ccc(C(=O)Nc3c[nH]c(=O)[nH]c3=O)cc2C1=O
",0.9576,0.684280044244,2.4177870844991443
"CCCSc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cn1
",3.5036,0.450015510754,3.2782732575037024
"CCC[NH2+][C@@H](c1ccc2c(c1)OCCO2)[C@@]1(C)CCCO1
",2.0414,0.907268672114,4.267335849539595
"O=C(NCC[NH+]1CCCCCC1)[C@H]1CC(=O)N(CCc2ccccc2)C1
",0.6527,0.7657184880779999,3.638103815443748
"C=C1C=C([O-])N2C(=NC(Nc3ccc(C)cc3)=N[C@H]2c2ccc(O)cc2)N1
",2.15752,0.765379521977,3.623410850939198
"CCc1cnc(CCNC(=O)[C@H]2CCC(=O)N2)s1
",0.6428,0.8372656130249999,3.0510008498524503
"O=C(N[C@@H](CO)c1ccco1)[C@H]1CCCN(C(=O)COc2ccccc2)C1
",1.7468,0.7783330808460001,2.9369506577220523
"CC(C)n1nccc1NC(=O)[C@@H](C)SC1=NCCS1
",2.627,0.925098019812,3.304451579030234
"Cc1cccc(C)c1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21
",3.0278400000000003,0.747350828618,3.3174778831099943
"COc1ccc(CCC(=O)NCC2(c3ccccc3)CCOCC2)cc1
",3.4924,0.8103079976090001,2.0807671412855218
"CC(C)NC(=O)NCCc1csc(-c2ccccc2)n1
",3.0602,0.878164838035,1.9688121516667432
"Cc1cc(C)cc(N(C)c2cccc(F)c2C(N)=S)c1
",3.84464,0.842603877398,2.3982901543657977
"Cc1cccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2[N+](=O)[O-])n1
",4.43204,0.364771972264,2.513166497054126
"C#CCNC[C@H](C)[NH+]1C[C@@H](C)[C@@H](C)C1
",-0.2316,0.483487326838,5.699767798173588
"C=C(C)C[NH+]1CCC(N/C(NCc2cc(F)ccc2F)=[NH+]\C)CC1
",-0.6662,0.341140384119,4.352135903875207
"CC[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)nc1
",2.7585,0.662300186132,2.9898910422213234
"CCC[NH2+][C@@H](Cc1ccc(C)cn1)c1c(F)cccc1F
",2.92542,0.863349377358,3.690525570099898
"CCC[NH+]1CCN(c2ncc3c(n2)CCN(Cc2ccccn2)C3)CC1
",0.5448,0.8671574277959999,3.5363717472059197
"COc1ccc(F)c(NC(=O)c2ccnc(SC)c2)c1
",3.2035,0.866013180049,2.0326440920947353
"CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1cc(C)cc(C)c1
",3.2793400000000004,0.772256274379,2.6385328239469814
"Cc1cc(C)cc(N(C)CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
",1.38514,0.848525165156,2.9507815780409263
"Cc1nc(C(F)(F)F)ccc1C(=O)OCCn1c([N+](=O)[O-])cnc1C
",2.6789400000000003,0.460853887927,2.685250088071017
"CCOc1ccccc1-c1cccc(C(=O)N(C)[C@H]2CC[NH+](C)C[C@@H]2C)c1
",2.7474,0.877044010283,3.9282628729075073
"C[C@H]1CCC[C@@H](C)N1/N=C\c1cc(Br)cc(Br)c1O
",4.5139999999999985,0.721727668767,3.5398156512428667
"CCc1nn(C)c(C(=O)N/N=C/c2ccccc2)c1Cl
",2.3998,0.694404509838,2.287556729457373
"COc1cccc2sc(N3CC[NH+](CCNC(=O)c4cccc(Br)c4)CC3)nc12
",2.2023,0.574790681798,3.2636440424003466
"COc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1Br
",2.8403,0.436122721272,2.1702717971559675
"CN1CCC([NH2+]CC2CCCC2)CC1
",0.8342,0.7216551446789999,3.619536870870375
"Cc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)ccc1F
",4.29292,0.6608800066480001,2.27324785624981
"O=C(COC/C=C/c1ccccc1)NCc1csc(=O)[nH]1
",1.7826,0.7715713690620001,2.6698870000034187
"O=[N+]([O-])c1c(OC2CCCCC2)ncnc1N1CCN(c2ccc(F)cc2)CC1
",3.562,0.545825795159,2.3989187676750716
"O=C(NNc1ncccc1C(F)(F)F)c1c(Cl)cccc1Cl
",4.1641,0.785817520803,2.3003125879559883
"COC(=O)[C@@H]1CN(C(=O)C[NH+](C)Cc2ccc(SC)cc2)c2ccccc2O1
",1.3904,0.591827170297,3.906620421207316
"CC1([C@](C)(Nc2cccc(Cl)c2)C(=O)[O-])CC1
",2.0606,0.89652917706,3.5175450373752994
"O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1cccs1
",3.7988,0.5618694151160001,3.709928511825905
"CC(C)(C)OC1CC[NH+](CC2=Cc3cc(Br)ccc3OC2)CC1
",3.0873,0.859146291511,3.943265216760816
"COC(=O)c1ccc(CS[C@@H]2N=[NH+][C@H](c3ccccc3OC)N2)o1
",1.4264,0.7760241646799999,4.125579959354367
"COc1ccc(C(=O)NC(=O)CS[C@H](C)C(C)C)cc1
",2.7293,0.8721263382250001,2.5758342509261816
"C[NH+](C)CCc1ccc(NC(=O)C(=O)N[C@H]2CCC[C@@H](C3CC3)C2)cc1
",1.3971,0.680387633303,3.6709331024263965
"CC[C@@H]([NH3+])[C@@H]1CCC(C)(C)c2ccccc21
",2.8621,0.7844064490880001,3.908796436428704
"CCc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
",3.9102,0.786633771177,3.2789387262366105
"Cc1cccc(C)c1O[C@H](C)C(=O)Nc1cccc(C#N)c1
",3.58112,0.914015963487,2.383371194814817
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1
",2.4315,0.498743943473,3.1837615449093626
"O=C(C[C@@H]1CCCN1C(=O)c1ncn(-c2ccccc2)n1)c1ccccc1
",3.1449,0.646746877849,2.745869344344527
"C[C@@H](Nc1ccc(N2CCCC2)c(F)c1)c1nc(C(C)(C)C)no1
",4.2795,0.868432089841,2.8602956912124764
"COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCCCC2)[NH2+]1
",2.4504,0.8364463753020001,3.9162142083262026
"C[C@@H](NC(=O)c1cc(Cl)c[nH]1)c1ccc(C#N)cc1
",3.03078,0.892452529732,2.6521462089286363
"CCn1c(CNC(=O)N2CCC(C(=O)c3ccccc3)CC2)nc2ccccc21
",3.8607,0.6513976251479999,2.121872064378369
"Cc1cccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1
",4.50472,0.802103988311,2.399218899605689
"Cc1cccn2c(=O)c(C(=O)N3c4ccccc4SC[C@H]3C)cnc12
",3.14392,0.666613174077,3.019411945232512
"Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
",3.2983,0.266969205891,2.4086867805254752
"CNC(=O)NC(=O)[C@H](C)Sc1nc(C(F)(F)F)nc2ccccc12
",2.5848,0.649206210542,2.848794099761447
"C[C@H](C(=O)Nc1ccncc1)[NH+]1CCc2ccccc2C1
",1.0498,0.895812008718,3.9166967574841114
"CNc1ccc(CNc2cc(F)ccc2OC)cc1[N+](=O)[O-]
",3.3963,0.619135078221,2.031246938523454
"CCCC1=C(C(=O)OCC)[C@@H](c2cccc(Cl)c2Cl)C(C#N)=C(N)O1
",4.41838,0.7308517044930001,3.052671049177449
"COc1cc(/C=C2/NC(=S)NC2=O)ccc1OC(=O)c1cccs1
",2.3211,0.377687369352,2.5108346139447697
"CCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nnc1-c1ccncc1
",3.6333,0.716407640033,3.077884505373913
"Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
",4.67694,0.442627374909,2.0762920698734693
"CCCc1nc(CNc2ccccc2CC(F)(F)F)cs1
",4.8125,0.7909188925049999,2.439303333600357
"CC1(C)Cc2c(sc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)[NH2+]1
",2.76788,0.677918804692,3.2525217074309034
"COCCN(C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C)[C@@H](C)COC
",-0.45,0.6603235353360001,4.122313773259896
"Cc1ccc2oc(-c3ccc4c(c3)OCO4)c/c(=[NH+]/[C@H](C)C(=O)[O-])c2c1
",0.25662,0.749012921391,3.7441886934391526
"C[C@H]1C[C@@H]([NH3+])CN(C(=O)[C@@H]2CCCS2)C1
",0.3609,0.7213601546799999,4.550115084818458
"Fc1ccc2ncnc(NCc3cccnc3)c2c1
",2.776,0.775899418611,1.9997055369311096
"CCOCCN1C(=O)[C@@H](n2nnc3ccccc32)[C@H]1c1cccs1
",2.6539,0.508479832572,3.3940222336018597
"O=C(N[C@H](CCO)C(=O)[O-])c1nc(C2CC2)n[nH]1
",-2.0872,0.565471238424,3.6972010714795625
"Cc1noc(C)c1CCCNC(=O)N1CCC[C@@H](C(C)(C)C)CC1
",4.0818400000000015,0.8121378555390001,2.8171414693149717
"Cc1ccc(C(C)C)cc1OC/C([O-])=C(/C#N)C(=O)Nc1ccccn1
",2.6689,0.488618904259,2.795014104848276
"Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C[NH3+])sc1Br
",1.95942,0.884219319134,3.9525886464769466
"CC(C)C[NH+](C(C)C)[C@@H]1CCC[C@@](C#N)(NC2CC2)C1
",1.89268,0.7836281590909999,4.981919373127591
"Cc1ncccc1CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
",2.83122,0.836862935584,2.7325548896445793
"CC(C)n1ncc(C(=O)N[C@@H]2CCc3ccccc32)c1C(F)(F)F
",3.9001,0.8928776279520001,2.8451988119723146
"CCOc1ccc(C#N)cc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",1.08368,0.827119215695,4.519850322269182
"CS[C@H](C)C[NH2+][C@H](C)[C@@H](C)c1ccccc1
",2.4935,0.8045197370460001,4.2276325892150215
"CCc1ccccc1NC(=O)[C@@H](C)[NH+]1CCC[C@H](NS(C)(=O)=O)C1
",0.1725,0.698825386957,4.203258526248316
"Cc1nnc(CN(C(=O)c2nc(C3CC3)n3ccccc23)C(C)(C)C)o1
",3.3440199999999995,0.705527747421,2.924698720232892
"CCc1ncsc1C(=O)N[C@H](CO)c1ccccc1F
",2.3080000000000003,0.89062976009,2.9938633718053005
"CN(C(=O)c1cccc(OC(F)F)c1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",2.7158,0.8051043629800001,3.22964921585038
"COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2CCNC(C)=O)cc1
",1.8653,0.684288154088,2.9914130628790527
"O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1F
",4.5918,0.5697391341879999,2.8310796628761814
"O=C(CCn1cnc2ccccc21)N/N=C/c1c(O)ccc2ccccc12
",3.4355,0.414811154544,2.2902875976705435
"Cc1cc(C(=O)N2CCN(C)CC2)sc1C#CCCO
",1.17802,0.8428789473620001,2.7719693668200094
"CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)cc1
",2.9981,0.521958376318,2.3354435063311545
"C/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1ccco1
",3.9057,0.508511856337,2.206266892242468
"CC(C)(C)Cc1noc2ncc(C(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)cc12
",4.6623,0.7997770809039999,3.5860408384353093
"Cc1c(NC(=O)C(C)(C)F)cccc1C(=O)N1CCSCC1
",2.87062,0.922823130986,2.4016387418021417
"C[C@H]1C[NH+](CCCOc2ccccc2F)C[C@H](C)O1
",1.2867,0.822554998403,4.183347603905588
"CCOC(=O)[C@H]1CCC[NH+](Cn2nnn(-c3cc(C)ccc3OC)c2=S)C1
",0.93081,0.590975752416,4.217562881328404
"COc1ccc2nc(Nc3ncnc(N4CCC[C@H](C)C4)c3[N+](=O)[O-])sc2c1
",3.983,0.488502758177,2.9416911925050986
"CCOC(=O)[C@@]1(N)CC[C@H]([NH+](C)C(CC)CC)C1
",0.5028,0.695205071265,4.9691850293690925
"CCc1ccc(N2CN(C[C@@H]3CCCO3)Cn3c2nc(C)c(C)c3=O)cc1
",2.97024,0.822356629157,3.1146851766135244
"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NOCc1ccccc1
",2.9672,0.737230075886,2.5761864065368645
"COC(=O)[C@@]1(N)CC[C@@H]([NH+]2CCCO[C@H](C)C2)C1
",-0.8969,0.6599427685270001,5.339745278149478
"CCCC(=O)Nc1c(-c2ccc(OC)c(OC)c2)nc2ccc(C)cn12
",4.0655199999999985,0.6988531665109999,2.206507887777676
"NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
",0.2357,0.777243651538,2.517478263526609
"O=C(NC[C@@H](O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1F
",2.8507,0.642616175576,2.4923197669701143
"COc1ccc(/C=c2\sc3nnc(-c4ccc(OC)c(OC)c4)n3c2=O)cc1OC
",2.4001,0.469148645708,2.338942449027785
"CS[C@@H]1CCC[C@H]1Nc1ccc([N+](=O)[O-])cc1F
",3.4299,0.65850876783,3.3255470094499096
"Cn1cccc1[C@@H](O)CNC(=O)C(=O)Nc1ccccc1
",0.8134,0.739516996566,2.649498972968217
"COc1cccc(Oc2ccc(-n3cccc3C=O)cn2)c1
",3.4857,0.66097461064,2.306882011032912
"CC[NH+]1CCN(c2ccccc2NC(=O)c2ccsc2)CC1
",1.7252,0.908129976138,3.2513995591098337
"COc1ccccc1Oc1cncc([C@H]2CCCN(Cc3[nH+]ccn3C)C2)n1
",2.8097,0.653597126018,3.779678533030427
"C[C@H](O)C[NH2+]Cc1ccc(-c2ccccc2)cc1
",1.7978,0.829734704719,3.15761080460358
"CCn1cc(C(=O)NNC(=O)c2c[nH]c3ccccc3c2=O)c(=O)c2cc(OC)ccc21
",1.9463,0.428031593616,2.3765863577805515
"CN(C[C@H](O)C1CC1)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
",2.3106,0.857178591419,3.043948889977907
"CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C1CCCCC1
",2.6683,0.7903474034389999,3.6194327476968526
"CC(C)N(C)S(=O)(=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1
",0.59,0.73343567001,2.8177574133709165
"Cn1nc(N2CCN(c3ccc(O)cc3)CC2)c(=O)n(C)c1=O
",-0.4888,0.836297035495,2.263864051819988
"O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccs2)N1c1nccs1
",4.0608,0.516934457953,2.923424064735622
"N/C(=N/OCc1ccc(F)cc1Cl)c1cccs1
",3.3777,0.5211718612340001,2.353721308344856
"COc1ccc(S(=O)(=O)[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1
",3.42136,0.867455798161,2.480091620528837
"CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc1
",3.9724,0.707259610884,2.134450834403525
"CCOC(=O)c1cnc2ccc(Br)cc2c1[S-]
",3.0798,0.623375661479,2.7552439959158423
"CCN1Cc2ccccc2C[C@H]1C(=O)NCc1cnn2ccccc12
",2.3973,0.797261021653,2.904306888760912
"O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1
",4.0808,0.6522194649759999,1.9810625864853293
"C[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccc(-n2cncn2)cc1
",3.0365,0.791753714582,2.5597367798867534
"O=C(NCc1cc(Br)cs1)[C@@H]1Cc2cc(Cl)ccc2O1
",3.7839,0.863481795183,2.8004075302784055
"CC(=O)c1ccccc1C(=O)NCc1cccc(CN2CCCC2=O)c1
",2.9416,0.807324089934,1.993446953081124
"CCCCN(C(=O)CN1[C@@H](C)COC[C@@H]1C)[C@H]1CCS(=O)(=O)C1
",0.9114,0.725896693523,3.734396464263101
"O=C(COc1ccc2ccccc2c1)NCCCn1cccc1
",3.2266,0.670440155562,2.0052447503494
"CC/[NH+]=C(\NC1CCC(O)CC1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",1.1351,0.498725519257,3.9467447270612
"CN(C)c1ccc(CCC(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2cccnc2)C3)cc1
",1.7861,0.8193859641969999,4.827877416048707
"CCN(C)[C@@H](C[NH3+])c1ccccc1OC(F)F
",1.5227,0.832981734451,3.4219693183117545
"O=C(C[NH+]1CCC[C@@H](O)C1)Nc1cccc(F)c1
",-0.1962,0.721722602535,4.153544403115067
"O=C(COc1ccc(Cl)cc1Cl)NNC(=O)c1cc2ccccc2oc1=O
",2.9398,0.507503247915,2.08856887681778
"C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccncc1
",1.8479,0.758095308355,2.6401514829464467
"COc1ccc(NC(=O)N[C@@H](C)c2ccccc2C)cc1N1CCCC1=O
",4.01312,0.8087936068129999,2.5179377372108203
"C[C@H](C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1)n1cncn1
",3.1209,0.705560492193,2.808559955176936
"CC[C@@H](C(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1)c1ccccc1
",3.59154,0.717661259429,3.011841976528768
"Nc1ccccc1[S@](=O)[C@@H]1CCOC2(CCOCC2)C1
",2.1046,0.8522727828319999,4.265615139423962
"Cc1ccc2ncc(C(=O)N3C[C@@H](c4ccccc4C)C[C@H]3C)c(=O)n2c1
",3.32954,0.690739830094,3.2238426384134247
"CCCN(C(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1ccc(OCC)cc1
",1.22732,0.771422420609,4.060945429449404
"FC(F)(F)Oc1ccc(CNCCc2nnc3ccccn23)cc1
",2.9602,0.696679579331,2.2475665832542333
"C[C@H]1CCC/C(=N\NC(=O)COc2ccc3ccccc3c2Br)C1
",4.6634,0.7391902882160001,2.7748475805949955
"Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1
",4.73762,0.49225531638,2.078217254199384
"OCc1cc(Cl)cc2c1OCC2
",1.7672,0.726347378503,2.3586166745300097
"Oc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
",3.1374,0.6157873920520001,2.2467827593991743
"Cc1ccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1
",3.49392,0.8386061982009999,3.0908597669701163
"C[C@@H](c1cccc2ccccc12)N(C(=O)CCCn1cncn1)C1CC1
",3.9637,0.626830114671,2.8673387142291737
"Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cc(C(C)C)no3)cc2)cc1
",4.15952,0.622928532542,2.1186844677395857
"CCOC(=O)C1=NC(=S)N[C@H](c2cccc(Cl)c2)/C1=C(/[O-])C(C)C
",2.5437,0.503040700651,3.6763148098206186
"O=C1NCCC[C@@H]1Cc1ccc(-c2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1
",4.6208,0.6349791211860001,2.7233486103693068
"Cc1nc(NC(=[NH2+])Nc2ccccc2)nc(O)c1C
",0.43814,0.472607660244,2.8793043861950536
"CC1=C[C@H](C)[C@@H](C(=O)[O-])[C@H](C(=O)Nc2cccnc2)C1
",0.9885,0.84433261045,3.876519979188197
"O=Cc1cccc(OCc2cccc3ccccc23)c1
",4.2313,0.63119195547,1.7408975424579314
"Cn1c(=O)n(C)c2cc(C[NH+]3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)ccc21
",1.9623,0.684632754772,3.5185329762043636
"CC(=O)OCC(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C
",2.61114,0.635188296937,2.244172643255231
"CCc1n[nH]c([C@H]2CCO[C@H]2C)n1
",1.2595,0.755607830801,3.9592463105977966
"Cc1noc(COC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1
",1.85742,0.75415760912,4.121207961768351
"COc1ccc(NC(=O)C2(c3cccc(F)c3)CCC2)cc1S(=O)(=O)[N-]c1ccccc1Cl
",5.9422,0.441192891321,3.0288363631238724
"COc1cc(CN(C)c2nccc(OCc3ccccc3)n2)ccc1O
",3.4062,0.689437869347,2.2107901048482748
"CN(C)C(=O)CNC(=O)NC(C)(C)CC(C)(C)C
",1.5886,0.810282257988,2.3927108106073
"Cc1ncsc1C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
",4.89824,0.658084064962,2.3096392380800577
"COc1ccc(CC[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(C)C)cc1
",2.7795,0.8209300679970001,2.7028264851864776
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(Cl)cc1F)c1ccccc1
",1.4196,0.7098763253229999,3.2871222000725897
"CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1[N+](=O)[O-]
",3.6587,0.378657496495,2.177649069329405
"CC[NH2+]Cc1c(C)n[nH]c1-c1cccc(O[C@@H](C)CC)c1
",2.6457200000000003,0.8198052638240001,3.7004361307257136
"C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)N1C
",3.46264,0.7117833137010001,2.603398317393646
"CC(=O)Oc1ccc([C@H]2OC(c3nc4nc(C)cc(C)n4n3)=NN2C(C)=O)cc1
",1.90554,0.495612985696,3.3225577360303284
"CCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)c(C)c1)(C3)C2)[C@@H]1CCS(=O)(=O)C1
",3.72024,0.555365330372,5.116658133370889
"O=C(Nc1nncs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",1.6068,0.6722216972249999,2.3868047464403883
"CCOC(OCC)[C@@H](O)c1ccc(C(C)C)cc1
",3.2425,0.7450034352760001,2.778353347774696
"CC(=O)c1cc2c(cc1NC(=O)CCC(C)C)OCO2
",2.9926,0.831659487491,2.1299661450417884
"CCC[C@@H]1C[C@@H]1NC(=O)c1oc2ccccc2c1C[NH+](C)C
",1.9957,0.861478262879,4.003189511364353
"CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccnc3ccccc23)c1
",3.544,0.7562694886489999,1.9023855020382392
"CCc1nn(C)c(C(=O)N(C)C[C@@H]2CCC[NH+]2C)c1N
",-0.6862,0.8007737979690001,4.65119650705456
"COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)cc1
",5.07404,0.372823630625,2.6762707938952186
"CCCCNC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]
",3.1936,0.49206281912,2.7963338427287154
"CCOc1c(OC)cc(CN2CCO[C@]3(CCc4ccccc43)C2)cc1OC
",3.7764,0.7367130976540001,3.360135054022748
"C[C@@H](CCc1ccco1)[NH2+]Cc1ccc([N+](=O)[O-])c(F)c1
",2.4116,0.629170824264,3.689335739591424
"O=C1COc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Cl)cc4F)C3)cc2N1
",2.8494,0.7138351154610001,2.822042318288334
"Cc1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1[N+](=O)[O-]
",5.0979199999999985,0.361957811943,2.429301129781873
"COc1ccc(NCc2cc(C(=O)[O-])cs2)cc1Br
",2.4948,0.906791335122,2.6881020639889592
"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCO[C@H](C)C2)c1C
",1.7100400000000002,0.682371552612,3.1849806877112434
"COCC(=O)N1CCc2[nH]cnc2C12CC[NH+](Cc1ccccc1F)CC2
",0.6541,0.8424804481139999,4.317951517964482
"CC(C)[C@@H](O)/C=C\c1cc2c(cc1Br)OCO2
",3.2079,0.917102625893,3.120046248504595
"CCc1nn(C)cc1NC(=O)N[C@H](C)c1ccc(F)c(Cl)c1
",3.6577,0.877347830223,2.8736633511830387
"O=C(CCc1ccc(Cl)cc1Cl)N1C[C@H](O)[C@H](O)C1
",1.49,0.897907708846,2.9225594382251163
"O=c1[nH]c(-c2ccncc2)nc2scc(-c3cccs3)c12
",3.7751,0.594529889329,2.4330778636083483
"Fc1ccc(-c2nnc(C[NH+](Cc3ccccc3F)C3CC3)o2)cc1
",2.7623,0.7449083762190001,3.5624100763267696
"CCC[NH+]1CCCn2nc(CNS(=O)(=O)c3cccc(C#N)c3)cc2C1
",0.43188,0.783307373335,4.09036125061171
"CCCNc1ncc(C(=O)N[C@@H]2CCCC2(C)C)cc1Cl
",3.8654,0.840145399893,2.9749870096539155
"O=C(c1noc2c1CCCC2)N1CCC2(CC1)C[C@]1(CO2)Nc2ccccc2-n2cccc21
",4.0602,0.5904162297559999,4.381337282193055
"CCC[C@H](C)N1C[C@@H](C(=O)NCc2nnc3ccccn23)CC1=O
",1.3826,0.877462337342,3.1829461702534427
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](CCS(=O)(=O)c2ccccc2)C1
",0.9544,0.784196686942,4.216130065769692
"Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)c1
",4.32924,0.220111963898,2.658175601250864
"C#CCNC(=O)c1ccc(Br)cc1C
",2.12052,0.805434667469,2.13376884480145
"CCCCc1ccc(CC(=O)NC2(C(N)=O)CCCCC2)cc1
",2.8761,0.805310247138,2.169391843979751
"COc1ccccc1CN1C(=O)c2cc(C3CC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1
",4.0228,0.6504496582670001,3.145197307806841
"O=C(NCCc1ccccn1)NC[C@@H]1CC=CCC1
",2.2796,0.7985826588060001,2.7501517397186017
"CC(C)[C@H](NC(=O)N1CCC(CC[NH+](C)C)CC1)c1nc2ccccc2[nH]1
",2.2162,0.729871750606,3.5816648627168943
"C[C@@H](C[C@@H]1CCCCC[NH2+]1)[NH2+]CC1(O)CCC(C)(C)CC1
",1.1657,0.709754409522,5.252939282117022
"CN1CCO[C@H](CN[C@@H](c2ccccc2)C2CC2)C1
",2.0579,0.880751533991,3.0277463451643296
"CC(C)[C@H](C)n1c(N)nc2c[nH+]ccc21
",1.6496,0.8168131433589999,4.524299604357422
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(N)=O)cc1
",3.65462,0.7259024057260001,1.9749094779348848
"Cc1ccc(C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)o1
",2.01782,0.911147932504,3.0003163022082315
"C/[NH+]=C(/NCc1cc2ccccc2o1)N[C@@H]1C[C@@H]1C
",0.5868,0.5682286094160001,3.9128501680081516
"CC(C)C(=O)Nc1cc(C(=O)N2CCN(c3ccccc3F)CC2)nn1-c1ccccc1
",3.5683,0.6491329484839999,2.230288369614872
"C[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)NC[C@H]2CCCO2)CC1
",2.9072,0.899136217475,2.83746223360186
"Cc1cc(N2CCCN(C(=O)[C@H]3CCC(=O)N(C4CCCC4)C3)CC2)cc[nH+]1
",2.02902,0.803816418216,3.578890102761508
"Cc1ccc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
",2.25182,0.658063720965,2.5539759745031443
"O=C(Cc1csc(NC(=O)c2ccsc2)n1)NCc1ccccc1Cl
",3.9692,0.644372635505,2.1786377746381813
"CC(C)C[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1
",3.055,0.788487445502,2.542916285117979
"[NH3+][C@H]1COC[C@H]1C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",-2.9459,0.5366516446890001,5.373395262148694
"Cc1nc2nc(C)c3c(=O)n(-c4ccccc4Cl)ccc3n2n1
",2.69864,0.537110783694,2.598560838062591
"COC(=O)c1ccc(/C=C2/SC(=O)N(C[NH+](C)C)C2=O)cc1
",0.6115,0.662147530722,2.9787902802636785
"O=c1c2ccc(C(F)(F)F)nc2ccn1CC1CC[NH+](Cc2cccnc2)CC1
",2.3054,0.728684371504,3.52419763699852
"CC(=O)N[C@@H](CCS[C@@H](C)[C@@H](C)O)C(=O)[O-]
",-0.8664,0.640485032727,4.183078444579168
"CCC1(CNC(=O)C2C[C@@H](C)O[C@H](C)C2)CCC1
",2.8865,0.829666096454,3.435072799088841
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1
",4.50472,0.802103988311,2.358994047534683
"CC[C@@H]([NH3+])c1ccn(Cc2ccc(C#N)cc2)c1
",2.10108,0.877356829558,3.5058089946488287
"C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)NC(N)=O
",3.2802,0.658261322382,2.959696609696977
"CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c2)n1
",1.9041,0.71509884866,2.8834444119775022
"Nc1[nH]c(=O)[nH]c(=O)c1[C@H](c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",1.0215,0.496596218181,3.0761833222728128
"CSCC[C@@H](C)NC(=O)NCc1ccc(Br)cc1F
",3.529,0.805843667351,2.6556043813077816
"CCC[C@H](C)NC(=O)[C@@H]1CCC[NH+]([C@@H]2CCN(c3ccccc3F)C2=O)C1
",1.5307,0.7986651947869999,4.4206842269510505
"COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C#N)cc1
",3.81188,0.715017070616,2.061663346976445
"O=C1NCc2ncc(F)cc21
",0.4641,0.598665475148,2.8551214281086432
"CCOc1cc2c(cc1CNC(=O)c1ccc(F)c(F)c1)O[C@H](C)C2
",3.6169,0.875701860565,2.6263551862168804
"CNC(=S)N/N=C1\C(O)=Nc2ccc(C(C)C)cc21
",2.2096,0.573607480776,2.9807158074298434
"COc1ccc(NCc2cc(OC)c3c(c2)OCCO3)cc1
",3.0871,0.908097518724,1.9762553283406028
"COc1cc(NC(=O)c2ccccc2)c(C)cc1N
",2.83812,0.824025466224,1.6363560552806842
"O=C(Cc1ccc2ccccc2c1)N1CCN(c2nc3ccc(F)cc3s2)CC1
",4.4799,0.4823666704290001,2.1225036545528995
"CCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C
",2.9244,0.84580392765,2.9457028233742304
"CCOc1ccc(C(=O)N2CC[NH+](Cc3noc4ccccc34)CC2)cc1
",1.7674,0.753166370255,3.1327787369110496
"Cn1ccc(-c2n[nH]c(=O)n2-c2ccc(C(=O)[O-])cc2)n1
",-0.6754,0.715181202607,2.9123231510710226
"O=C1CCC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)CN1CCCO
",1.5099,0.8523827654549999,4.0062301892906484
"C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N1CCNC1=O
",0.9139,0.661488757094,2.694062222954153
"CC(=O)C1=C(C)C(C(=O)NNC(=O)c2cccs2)=N[C@H]1C
",1.2577,0.8337148652899999,3.368587177181487
"C[NH+]1CCN(c2ccc(NC(=O)c3coc(-c4ccccc4)n3)cc2)CC1
",1.9286,0.7479105096009999,2.966337451614068
"COC(=O)Nc1ccc(CNc2ncccc2Cl)cc1
",3.5254,0.883476533653,1.8837384674562152
"COc1cc(Br)cc(CN2CCO[C@@H](c3nccs3)C2)c1O
",3.1933,0.863377164331,3.102446208325897
"Cc1cccc(O[C@@H](C)C(=O)N2C[C@H](C)OCC2(C)C)c1
",2.78822,0.854114456951,3.290200985266681
"Oc1cccc2ccc(=S)[nH]c12
",2.60299,0.604950625634,2.5468917876521817
"O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1ccc(Cl)c(Cl)c1
",4.4484,0.491360867054,1.9694762670104389
"C[C@@H](NC(=O)C1CCC(c2ccccc2)CC1)c1ccc(NC(N)=O)cc1
",4.3284,0.7060214042190001,2.4020308309591787
"c1ccc(NCc2ccc3ccccc3c2)[nH+]c1
",3.266,0.728314607384,2.9319590157355044
"O=[N+]([O-])c1ccc(N2CCC[C@@H]2C[C@H](O)c2cccs2)cc1
",3.7488,0.653738277719,3.1610978417436524
"Cc1ncc([C@@H](C)[NH2+][C@@H](c2ccc3c(c2)OCCO3)C2CC2)s1
",2.99842,0.906637361687,4.101444027760499
"C#CCn1/c(=N\C(=O)Cc2ccc(OC)cc2OC)sc2c(OC)ccc(OC)c21
",3.0404,0.5372189088830001,2.691022933837093
"Cc1occc1C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1F
",4.22432,0.645007895555,2.3042407160748883
"COc1nc2c(cc1C(=O)NCc1cnc(SC)n1C)CCC2
",1.9643,0.852534884431,2.7299480569975016
"NC(=O)c1c(F)cc(Br)cc1NCc1cccc(F)c1
",3.4383,0.8764809406730001,2.128219012174654
"CN(CCCS(C)(=O)=O)C(=O)Nc1cccc(Oc2ccccc2)c1
",3.3773,0.803366978969,2.039818269143675
"Cc1ocnc1C[NH+]1CCN([C@@H](C)c2cccc(F)c2)CC1
",1.58382,0.939422229261,4.236276977556665
"CC[NH2+][C@H](Cc1ccc(O)cc1)C[C@@H]1CCCO1
",1.4557,0.810651108134,3.870904618917364
"Cc1nnc(NC(=O)[C@H](C)[NH+]2CCC(C)CC2)s1
",0.48832,0.8564191037919999,4.281572343065119
"CC1([C@@](C)(C[NH3+])N2CC[C@H](N3CCOCC3)C2)CC1
",0.1936,0.811536194503,4.3095579086951386
"CCCCN1CNc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)C1
",1.7644,0.853956403674,2.4884515330870087
"CC[NH+]1CC[C@@H](N(C)C(=O)COc2ccc(F)cc2)[C@H](C)C1
",0.9761,0.8921787485609999,4.220400116932159
"N#Cc1c(N)sc2c1CCN(C(=O)c1ccc3c(c1)CCC(=O)N3)C2
",2.28518,0.823804401717,2.642909090997879
"COCc1nc(OC)c2c(C)c(C(=O)Nc3ccc(-c4cn5cccc(C)c5n4)cc3)sc2n1
",5.03014,0.35665098125600003,2.6644362867132614
"C#CCN1CCN(C(=O)N[C@@H](C)c2ccc(-c3ccncc3)cc2)CC1
",2.77,0.85964931094,2.6862402526907125
"CC(C)(C)c1ccc(NC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1
",3.6577,0.717036037363,2.201366797693833
"Cc1ccncc1NC(=O)NCC(=O)N(C)CCc1ccccn1
",1.60762,0.851004551802,2.2779830302343638
"CN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(C(=O)[O-])cc1
",-0.7613,0.741696454013,2.7983946116835106
"CN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)C[NH+](C)[C@@H]1CCS(=O)(=O)C1)c1ccccc1O2
",-0.2907,0.680070009187,5.094520679729719
"CC[C@H](C)Cn1c(CCCl)nc2c(C)nn(CC)c21
",3.38852,0.746605433043,3.4007937304202067
"Cc1nn(C)c2c1nc(SCC(=O)[O-])n2CC(=O)N(C)C
",-0.99158,0.6910072467839999,3.246070818234367
"CCC[C@H]1CC[C@H](C[NH3+])[C@H](n2cccn2)C1
",1.8825,0.83562338748,4.318458296116815
"COc1ccc(NC(C)=O)cc1NC(=O)c1sc(-c2cccc(F)c2)nc1C
",4.47692,0.63425278733,2.068678550579822
"Cc1cccc(OC[C@H](C)NC(=O)Cc2c(C)nc(-c3ccncc3)[nH]c2=O)c1
",2.57494,0.642627149327,2.8915783113899285
"COCc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1
",1.5854,0.86547913464,1.9777563056948448
"Cc1nnc(S[C@H](C)C(=O)NC2CCCCC2)nc1[O-]
",1.1831200000000002,0.849228027994,3.266308701475632
"COC1CC[NH+](C[C@@H](O)COc2cccc(Br)c2)CC1
",0.8825,0.8170379768770001,4.036531416918084
"Cc1ccn2nc(N[C@@H]3C[C@H]3c3ccccc3)nc2c1
",3.00572,0.782113965242,3.1629246252640346
"C[C@H]1C[C@H]1C(=O)N1CCN(C[C@H](O)COc2cccc3ccccc23)CC1
",2.3797,0.8511313995209999,3.0191163194609536
"C[S@](=O)c1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1
",1.9835,0.487988763791,2.9058317328975427
"C=C(C)C[NH+]1CCC(NC(=O)NCC2(CC)CCC2)CC1
",1.4893,0.644886404209,4.012442559424212
"N#Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1
",-0.71562,0.7697545230410001,2.974911417613173
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",4.3825400000000005,0.520327207364,2.2511135676219105
"Cc1cc([C@@H](C)[NH2+][C@@H](C)c2cccc(N3CCOC3=O)c2)c(C)o1
",3.23864,0.901412988619,3.9761699259095504
"C[C@@H]1CCC[C@H]([NH2+]Cc2ccccc2O)C1
",2.0343,0.807098030995,4.027472888237763
"COc1cc(OC)cc(C(=O)Nc2ncn(Cc3ccccc3C)n2)c1
",2.90432,0.7317623964200001,2.1345897805239518
"CC(C)(C)[C@H](OC(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1)C(F)(F)F
",3.454,0.7465514315809999,3.260832325668908
"CNS(=O)(=O)c1ccc(C(=O)N(CC2CC2)C2CCCCC2)o1
",2.3726,0.862639985469,2.5223652537430645
"O=[N+]([O-])c1ccc(Oc2nccc3ccccc23)cc1
",3.9353,0.513782364453,1.8513407290784407
"C[C@@H]1COC[C@@H](C)N1CC(=O)N(C)CC(=O)Nc1ccccc1Cl
",1.8461,0.8829483792649999,3.0972370587766833
"C[C@@H](CC(=O)NC[C@@H]1CCCO1)NC(=O)c1ccccc1
",1.4902,0.841993796491,2.6080330500440105
"O=C(CSc1cccc(Cl)c1)[C@H]1CCO[C@@]2(CCSC2)C1
",4.3035,0.730358673906,4.150801846057946
"C[C@@H]1CCC[C@H]1NC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
",3.3458,0.877618652694,2.8377110016498057
"C=CCOc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1
",3.5071800000000004,0.431707453013,2.2401323309874503
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",4.0019,0.7351910609899999,3.050101819634637
"Cn1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)c1
",1.9461,0.943382297808,2.63560578095613
"O=C(Nc1cccc([C@@H]2C=c3ccccc3=[NH+]2)c1)Nc1cc(F)ccc1F
",1.8444,0.657132894182,3.448148559384599
"CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(C)c2)c1
",2.85394,0.877382065516,1.7843265861606472
"C[C@@]1(C(=O)N2CCOCC2)CCCN1Cc1ccnc(N2CCCC2)n1
",1.2901,0.816562882803,3.1890384308283632
"O=C(CCc1ccsc1)N1CCC[C@@H]2CCCC[C@@H]21
",3.8619,0.7950007343019999,2.9331313951143803
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",1.8689,0.629444876733,1.91434401156646
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",1.0967,0.730883526134,2.8595614495146577
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",2.9155,0.662320459464,3.1825696766018474
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",4.4812,0.525371759704,2.1416319186134576
"Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)CCCc2ccccc2)c1=O
",1.8191,0.830810697625,2.143230236970357
"O=c1[nH]nc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
",2.2153,0.902528359839,2.871728644668032
"CCOCc1ccc(C(=O)N2CCn3c(nnc3C3CC[NH+](C)CC3)C2)cc1
",0.8627,0.843598621789,3.3320007070558253
"CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC
",4.8876,0.46673988842,2.8066354590952147
"COC(=O)C[C@H]([NH3+])c1cccc(C(F)(F)F)c1
",1.5515,0.832613966639,3.22603426814453
"O=c1[nH]c2ccccc2cc1CN[C@@H](c1ccccc1)c1ccncc1
",3.8023,0.5627101645979999,2.557161131811592
"Cc1ccc([C@H](C)NC(=O)N[C@@H]2CCN(C)C2=O)cc1F
",1.72502,0.898124418406,2.9706147504488687
"C[C@@H]1CN(C[C@H](O)c2cccs2)C(C)(C)CO1
",2.2808,0.900895874052,3.700945111288729
"CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
",2.6399,0.939831664506,2.124209774278324
"CN(Cc1ccccc1)S(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)cs1
",2.3191,0.756951389316,2.4130400438090227
"CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccc(F)cc2)n2ncnc2N1
",3.65322,0.725269734978,2.9655315302598786
"CC[NH+](CC(=O)NC[C@H]1CCS(=O)(=O)C1)C1CCCCC1
",-0.2252,0.735094604054,4.373448017449485
"NC(=O)c1ccc(CS[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1
",4.0045,0.6337032205709999,2.862187684864129
"Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1-n1ccnc1
",3.18804,0.539046117443,2.523131234513004
"O=C(CSCc1cccnc1)N[C@@H](CO)c1ccccc1F
",2.3037,0.822963513835,2.6471033511830395
"CCC1(CC)[C@H](OC)C[C@H]1[NH+](C)Cc1c(N)ncnc1OC
",0.6758,0.788221183633,4.884561037487011
"C[C@H]([NH3+])C(C)(C)C[NH+]1[C@H]2CC[C@@H]1CC(O)C2
",-0.7864,0.6094957214069999,6.858072480625538
"O=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2ccccc2)c1)C1CC1
",4.0124,0.885491017658,2.2496389224806173
"CSc1ccsc1C(=O)NC1(c2cccc(Cl)c2)CC1
",4.5425,0.7999686960500001,2.584660575611218
"CCC(=O)N1C[C@H](C(=O)NCCC(C)C)[C@H](c2ccccc2C)C1
",3.10932,0.859965275205,2.9601307650703905
"CCCN(CC1CC[NH2+]CC1)c1cccc(OCC)n1
",1.6701,0.831537048357,3.560741524834409
"C/C=C/C=C/C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
",3.5226,0.649040894432,2.3646411912823724
"CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1
",2.0121,0.6798492648019999,2.871154359494924
"C[C@H]1CN(c2ccc(CNC(=O)NCC(C)(C)[NH+](C)C)c[nH+]2)C[C@@H](C)O1
",-0.1634,0.6768784792199999,4.839635950494786
"CC(C)c1nc(CC(=O)Nc2cncc3ccccc23)cs1
",3.9959,0.764298888558,2.2622837967471963
"C[C@H]([NH2+]Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CO
",2.4339,0.830728098403,3.4262877351247347
"Cc1cc(C)cc(C(=O)NNC(=O)Nc2ccc(OC(F)F)cc2)c1
",3.37134,0.7264243612710001,2.0559127746381805
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)[C@@H]1CCO[C@@H]1C
",2.65452,0.8269708715690001,3.1735364810934974
"C[C@H](Cc1ccccc1F)NC(=O)Cc1cn2ccsc2n1
",2.8248,0.7810584460879999,2.8129099445896326
"O=C(N[C@H](Cc1ccccc1)C(=O)[O-])c1nnn[n-]1
",-2.0802,0.6937411940389999,4.022600732392593
"CCc1ccsc1[C@@H]([NH3+])c1ccc2c(c1)C(=O)NCC2
",1.9277,0.895381874712,3.687207530278407
"CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)c(C)n1
",3.15242,0.713504400255,2.8382548713262765
"Cc1c(N2CCN(C(=O)CN3C(=O)[C@H](C)Oc4ccccc43)CC2)c(=O)n(C)c(=O)n1C
",-0.14488,0.6784972326909999,3.038493834294316
"CN(c1ccc(NC(=O)c2cn(CC(N)=O)nn2)cc1)C1CC[NH+](C)CC1
",-0.871,0.639649899784,3.4120698889635275
"C[C@@H]1CCCC[C@H]1[NH+](C)Cc1cc(=O)n(C)c(=O)n1C
",-0.3226,0.853936601551,4.504129629537848
"Cc1cn2c(=O)c(C(=O)Nc3ccccc3C)cnc2s1
",2.62514,0.7884016402680001,2.2218882097411665
"COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C#N)c1
",3.13018,0.8886640145720001,1.965279164198748
"CC[C@H](C)[C@@H](NC(=O)c1ccc(Br)o1)C(N)=O
",1.6719,0.874478354024,2.9592898576062416
"Fc1ccc(-c2n[nH]cc2C[NH2+]Cc2cn(-c3ccccc3)nn2)cc1
",2.0601,0.561913563174,3.279664054898225
"Nn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1C(F)(F)F
",3.0483,0.6162441895449999,2.3913288548596903
"O=C(NCCC(F)(F)F)NNC(=O)c1ccccc1O
",1.2886,0.639707289868,2.189231180006823
"Cc1cc(OCCC[C@H]2CCC[NH2+]C2)nc(Cl)n1
",1.57082,0.658669401998,4.055906662591747
"Cc1ncc([N+](=O)[O-])n1CC(=O)N(Cc1ccccc1)[C@@H](C)C1CC1
",2.92702,0.567083583091,2.9425696917113857
"CC[C@@H](C)n1nccc1NC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
",2.7277,0.634957651971,3.3793602262280427
"Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3n[nH]c(C)n3)cc2)cc1
",2.79924,0.724588030028,2.081286893012111
"CCC[C@@H](NC(=O)c1ccc(Cl)c(C)c1)C(=O)OC
",2.71992,0.84145970331,2.266339344760617
"COc1cc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc(OC)c1
",3.6219,0.554521289916,3.3750131277049684
"CCn1cc[nH+]c1CN1CCN(Cc2noc(C3CC3)n2)CC1
",0.9003,0.803916237095,3.422185008335488
"CC(C)c1cccc(OCC(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1
",1.9032,0.8706540179960001,4.965006447750373
"CCn1cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)cn1
",1.7794,0.855738987139,2.1441984889238945
"COC(=O)COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
",2.6926,0.802043296052,1.7272498691276803
"O=C([C@@H]1CCS(=O)(=O)C1)N1CCCSc2ccccc21
",1.9501,0.7997814360250001,2.9689249391852908
"CC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Cl
",2.5176,0.4519889657460001,2.6791735498455083
"O[C@H](CN[C@H](Cc1ccncc1)C(F)(F)F)C1CCCC1
",2.6957,0.845334700946,3.3716036888966823
"CN(CCOc1ccccc1)C(=O)Nc1ccc([S@@](C)=O)c(F)c1
",3.1058,0.8597575241259999,2.716793739432912
"CC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
",3.8384,0.769671471828,4.067851768485284
"CCn1c(SCC(=O)Oc2ccc(Cl)cc2)nnc1-c1ccco1
",3.9091,0.363025563892,2.204876282250888
"O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NC1CCCCC1
",3.3032,0.481884935584,2.4807203651754843
"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)c1csc2ccccc12
",3.7519,0.7256529064589999,3.0810238950580664
"O=C(NCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
",2.9423,0.789060263255,2.064124417049824
"CCn1nc(COc2ccc(C=O)nc2)c2ccccc21
",2.8427,0.669925169827,2.4381772900412493
"C=CC(=O)Nc1cc(NC(=O)c2cn(C)nc2CC)ccc1F
",2.4984,0.8312554578740001,2.446713399347459
"CCOCC[NH+]1CCN(CC(=O)N[C@@H]2CCCCNC2=O)C[C@@H]1C
",-1.6032,0.517005314108,4.485181706009731
"CN(C[C@H](c1cccs1)N1CCOCC1)c1ncccn1
",2.0478,0.8493639363869999,3.0516739866368887
"Cc1cc(F)ccc1-c1cnc(Br)cn1
",3.35362,0.776524930944,2.238106745177543
"O=C(NCC1CCCCC1)[C@H]1CCCN1C(=O)CSCC(F)(F)F
",2.9694,0.7786466837520001,2.919691558032224
"COc1ccc(C(=O)N2CCN(C[C@H](O)COc3ccc(Br)cc3)CC2)cc1
",2.6554,0.702064859112,2.359077923274329
"CCn1cnc(S(=O)(=O)N2CCN(CCCC[NH3+])CC2)c1
",-0.7686,0.699994093416,3.0795213257776712
"c1ccc2[nH]c(C3CCN(c4nc(-c5ccncc5)nc5c4CCC5)CC3)nc2c1
",4.2876,0.5364605074350001,2.5254201865843453
"COc1cc(CN2CCO[C@H](C)[C@@H]2C)ccc1OC(=O)C1CC1
",2.6198,0.614738428866,3.123110067970289
"C[C@@H](CCO)SC[C@@]([NH3+])(C(=O)[O-])c1ccccc1
",-0.6222,0.719343847597,4.142710161726203
"COc1ccccc1[C@@H]1CCCN1C(=O)/C=C/c1ccc2ccccc2n1
",4.6203,0.61093359948,2.6465819052013906
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)/C=C(/C)c3ccccc3)C2)c1
",3.3268,0.58977936544,2.933056005784353
"Cc1cccc(-c2c(CCCC[NH3+])[nH]c3ccccc23)c1
",3.70792,0.650084569553,2.6871152471660924
"CCOC(=O)C1CCCCC1
",2.1298,0.5744914368990001,1.6305229169423914
"CO[C@H]1C[C@@H]([O-])C12CCN(C(=O)C(=O)CCc1ccccc1)CC2
",0.9447,0.764806807702,4.0949544447927115
"COc1cc([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c(OC)c2c1OCO2
",1.09618,0.774445299188,3.651453462526055
"CC(C)[NH+]1CCC[C@H]1CC(=O)[O-]
",-1.4179,0.599183085388,5.810308491019678
"COCCn1c(-c2ccc(C(C)C)cc2)c[nH+]c1N
",2.3212,0.897879141654,3.117520931913488
"CCC(C)(C)OCC[C@H]1CCC[C@H]1[NH3+]
",1.9923,0.7275187638420001,4.326927019352562
"CNc1nc([C@@H]2CN3CCC[C@@H]3CO2)nc2c1CCCC2
",1.9328,0.906193836748,3.5948040674137367
"CC[C@H]1CC[C@](CC(C)(C)O)(C(=O)[O-])C1
",1.0938,0.7702504797319999,4.144912844273746
"Cc1c(COC(C)C)cccc1NC(=O)N1CC[C@@H](C)[C@H](O)C1
",3.15462,0.883220645689,3.115920850937321
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)Nc1cccnc1Cl
",2.8380400000000003,0.8445495410770001,2.7928733511830384
"Cc1ccc(N2CCN(CC(=O)N3CCN(CCc4ccccc4)CC3)C2=O)cc1
",2.62392,0.738684428235,2.114532918679835
"C[C@H](NC(=O)N[C@@H](C)c1ccc(Cl)s1)c1ccc2c(c1)OCCO2
",4.2941,0.81302303355,3.0169348580362474
"CC(C)CCN(CCC#N)c1snc(Cl)c1C#N
",3.43436,0.78500291882,3.3021598529934844
"CCCNC(=O)NC(=O)CN1CC[NH+](Cc2ccc(OC)c(F)c2)CC1
",-0.2294,0.643339071034,3.2781110490000134
"N#Cc1ccc(OCC(=O)NNC(=O)c2cccs2)cc1
",1.45978,0.8447267285179999,1.9985974665860144
"O=C1NC(=O)c2ccccc2/C1=C/c1cnn(Cc2ccccc2)c1
",2.742,0.590400166558,2.213370730381069
"CN(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C1CCOCC1
",2.8909,0.680994193882,2.304476511678855
"COCc1cc(SCC(=O)[O-])nc(-c2cccnc2)n1
",0.527,0.577176813031,2.8812688318286845
"CC(C)n1nccc1NC(=O)CCC[NH3+]
",0.4246,0.7563281375309999,3.0718066647701465
"Cc1cc(C)c(NC(=O)[C@H](C)[NH+]2CCC(c3ccc(O)cc3)CC2)c(C)c1
",3.10696,0.767824342053,3.666424725065074
"CC(C)(C)NC(=O)NCC1CCN(C(=O)c2ccncc2)CC1
",2.0315,0.899608055427,2.173414051819986
"CC[NH+](CC)[C@](C)(CC)C(=O)C1CCC(C)CC1
",2.4752,0.771833688732,4.145753112295887
"C[NH2+]Cc1c(C)nn(C)c1N1CCC[C@H](C(N)=O)C1
",-0.8765799999999999,0.7782720863070001,3.770246393142101
"O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCCCO
",2.9236,0.315052353422,3.3699500938032942
"COc1cccc(NC(=O)CS[C@@H]2N=Nc3ncnn32)c1
",2.212,0.916147076969,3.3485081037096633
"O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1N1CCOCC1
",4.4138,0.498203500647,2.816424771427416
"CCN(C(C)=O)c1nc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cs1
",3.4927,0.698448715969,2.3973181476594143
"C[C@@H](C#N)CN1CCc2ccccc2C1
",2.20438,0.73357122398,2.627277334624885
"Cn1cc(C[NH+](C)C2CCN(S(C)(=O)=O)CC2)c(-c2cccnc2)n1
",-0.0792,0.8300353485330001,3.9192061752278704
"C[C@@H](Oc1ccccc1Br)C(=O)Nc1cccc2c1C(=O)NC2=O
",2.7387,0.7840674058920001,2.6197755993640257
"CC1(C)CC(=O)C(c2nc3ccccc3o2)C(=O)C1
",2.8696,0.731260175479,2.624093645991861
"COC(=O)CN1c2ccccc2OC[C@@H]1C
",1.4469,0.715564812993,2.6094023154984605
"C[C@@H]1Cc2nc(N)ncc2[C@@H](O)C1
",0.6745,0.624715209511,3.6610384103898967
"CC(=O)Nc1ccc(Br)cc1Br
",3.17,0.8342423169850001,1.770910311407837
"C[C@@H](CCc1ccccc1)NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.3725,0.738084760391,3.87715381664334
"C[C@H]1CC[C@H](C)N(C(=O)c2ccc(N3CCC(O)CC3)cc2)C1
",2.9083,0.904503011985,2.8523625753667385
"COc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cc1-c1ccccn1
",2.6001,0.939018294336,2.853937120479687
"CCCOc1ccc([C@@H](C)NC(=O)c2ccncc2Cl)cc1OC
",4.0234,0.791031029673,2.4505446005121314
"NC(=O)c1c(N)n([O-])c2cc(N3CCCCC3)c(F)cc2[n+]1=O
",0.7122,0.8021789623280001,3.318396915830977
"Cc1ccc(NC(=O)CC[NH2+]C[C@@H]2CCC[C@@H](C)C2)nc1
",2.10832,0.791501995519,3.868476126967086
"COC(=O)c1ccc(NC(=O)c2cccc(C[NH+](C)C)c2)c(O)c1
",1.0756,0.573904763248,2.7494111256683396
"Cn1c(CNC(=O)CCc2cc3ccccc3[nH]c2=O)nc2ccccc21
",2.6638,0.571990052397,2.170735429293643
"O=C1Nc2cc(SCCCO)c(Cl)cc2C1=O
",1.9493,0.5018227318990001,2.6409631448520123
"CC[C@H](C(=O)Nc1cnc(Oc2ccccc2)nc1)c1ccccc1
",4.4012,0.694979000907,2.489974960415285
"CC12C(=O)c3ccccc3NC(=O)[C@@H]1[C@H]2C(=O)NCc1ccncc1
",1.7851,0.901334309018,3.4803626867910915
"CC(=O)N(C)c1cccc(NCc2ccc(C)o2)c1
",3.18282,0.902409651495,2.177701483437435
"Cc1cc(C)c(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)c1
",3.83496,0.647655763102,2.1880935731740525
"Cc1ccccc1CS[C@@H]1CC[C@](C#N)(NC2CC2)C1
",3.7951,0.86711098515,3.598463443626759
"CC(C)(CNC(=O)c1sc2ccccc2c1Cl)[NH+]1CCCCC1
",3.1319,0.859765238162,3.456700719719396
"C[C@H]1Sc2ccc(C(=O)N(CC3CC3)c3ccccc3)cc2NC1=O
",4.1761,0.862998285144,2.8324498650591643
"NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)N=C2c2ccccc2)cc1
",3.3076,0.64375399266,2.2445230825119467
"O=C(NC1CC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
",0.2226,0.722456117087,5.332009716980208
"CC(C)c1nnc(SCc2cccnc2)c2c1cnn2-c1ccc(F)cc1
",4.7653,0.447169259168,2.5938490387611
"C(=C/c1cccc2c1OCCO2)\c1nc2ccccc2s1
",4.2379,0.6799395586570001,2.397757906146456
"C[C@H](CO)CSc1ccc(C=O)o1
",1.8126,0.585501737127,3.4308928209281837
"COc1ccc(F)cc1S(=O)(=O)Nc1cccc(SC)c1
",3.357,0.8396483818639999,1.9380308883366784
"CCC[NH+]1CCCC[C@@H]1C(=O)Nc1cnn(CC(=O)N(C)C)c1
",-0.2428,0.784729941978,4.378456462201059
"CNC(=O)c1ccc(N(C)C[C@H]2CC[NH+](Cc3ccccc3)C2)[nH+]n1
",-0.2035,0.789855649732,4.932522973480791
"CNS(=O)(=O)CC(=O)N1CCCC[C@@H]1Cc1ccccc1
",1.1594,0.8984529635349999,2.653777199826104
"C[C@@H](c1nc(C(C)(C)C)no1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",4.1773,0.513369303297,3.0592796677601135
"Cc1ccc(NC(=O)CCNC(=O)NCC[NH+]2CCCCC2)nc1
",0.08662,0.585171098334,3.3901311317492144
"Cc1ccc(CCCC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1
",4.55502,0.8069490135590001,2.809165837201059
"C[C@H](C[C@H]1CCCCC[NH2+]1)Nc1cc(C(=O)[O-])ccc1F
",0.8857,0.8600216734489999,4.458446974424714
"C/C=C/C=C/C(=O)Nc1ccc(C(N)=O)cc1F
",1.9954,0.634728680878,2.315087325520958
"COc1cccc(-n2c(S[C@H](C)C(=O)N(C)C)nc3sc4c(c3c2=O)CCCCC4)c1
",4.2935,0.311467017218,2.9117844933546473
"COC(=O)c1ccc(-c2nnn(CCCc3csc(C)n3)n2)cc1
",2.52442,0.63869317386,2.326788656832827
"CO[C@H](CNC(=O)C[C@H]1C=CCC1)c1cccc(Cl)c1
",3.5,0.7970121619220001,3.175261824193562
"O=C(c1ccc(-n2ccnn2)cc1)N1CCN(c2ccccc2O)CC1
",1.9353,0.7866078430589999,2.1868232141600163
"CN(Cc1ccc(F)cc1)C(=O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",3.4414,0.7019366877009999,2.342633046858264
"CNC(=O)CNc1nc2cc(Br)ccc2s1
",2.2167,0.916078003803,2.254083859963716
"Cc1cc(C)cc(CSC[C@@](C)(O)c2ccccc2)c1
",4.44434,0.838542662855,2.6504021080690383
"NC(=O)CCNC(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",1.1298,0.6947318798890001,3.1021299234770576
"[O-]c1nsnc1N1CCOCC1
",-0.5517,0.6124219356939999,3.3097020009682763
"CCOC(=O)c1c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)sc2c1CCCCC2
",3.8616,0.488287273821,3.0491787252100044
"CC1=NC(=O)[C@H](Cc2nc(CCc3ccccc3)n[nH]2)C(C)=N1
",2.1681,0.921393888353,3.446931655082003
"O=C(C[NH2+]CCc1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
",3.5559,0.572997976421,3.4401542919864623
"O=C(CCCc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
",3.0637,0.908304430545,1.765884891902104
"COc1ccccc1C(=O)NCCC(=O)NN1C(=O)NC2(CCCCC2)C1=O
",1.101,0.639471390788,2.7637131472275906
"CCS[C@H]1CC[C@]1([O-])CNS(=O)(=O)c1cc(C)c(C)s1
",1.6578400000000002,0.865981574034,4.3511683019263545
"CSCc1ccnc(NCc2ccc(N3CCc4ccccc4C3)[nH+]c2)c1
",3.9335,0.682838680333,3.2312111541457127
"CCCCSC1=NC(=O)CC(N)=N1
",1.1632,0.7021817300859999,3.4152359038549798
"COCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1
",3.85462,0.436993978433,2.9061908200616284
"O=C(CCc1nc2ccccc2n1-c1ccccc1)NNC(=O)[C@H]1CCCO1
",2.2845,0.668539656377,2.6862393210229225
"CCc1nn(C)c(OC)c1CNC(=O)N1CCC(CN2CCOCC2)CC1
",1.2449,0.814864821742,2.6542949928070527
"CN(C)C(=O)CN(CC1CCCC1)c1ccccc1
",2.7714,0.807820751801,2.0624848409604155
"Cc1ccc2nc(-c3cccc(NC(=O)c4ccccc4C(=O)[O-])c3)[nH]c2c1
",3.1541200000000003,0.56849219081,2.348238121585741
"Cc1ccn2nc(N[C@@H](C)c3ccsc3)nc2c1
",3.27232,0.7705833991869999,3.1313909821183734
"CCS[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C
",3.02222,0.469231804133,3.2122746457215925
"CCCc1c[nH+]c(C)nc1N1CC[NH+](C)[C@]2(CCC(=O)N(C)CC2)C1
",-0.12758,0.8549190530509999,5.716515824619929
"C[C@](O)(CO)CNc1nc(Br)cn2ccnc12
",0.647,0.786090080023,3.51098798336548
"CCO[C@@H]1C[C@H](NC(=O)C2=Cc3cc(F)ccc3OC2)C12CCC2
",3.0654,0.911416013023,4.035489286421671
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCC(C)C)CC3)cc2)c1
",3.90804,0.715417861005,2.241314022395457
"CC[C@@H](Cc1ccccc1)NC(=O)Nc1cc(NC(C)=O)c(F)cc1F
",4.066,0.699226106864,2.5558556373060966
"C/[NH+]=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1ccoc1C
",1.49724,0.489703061376,3.213366620792028
"C[C@@H](C(=O)Nc1cc(F)ccc1F)[NH+]1CC[S@@](=O)C(C)(C)C1
",0.7176,0.8722162859829999,4.68567108963825
"C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+][C@@H]1CCCCC[C@H]1C
",1.4131,0.718910677289,5.561542236729361
"CCO[C@@H]1CCC[NH+](Cc2csc(COc3ccc(F)cc3)n2)C1
",2.445,0.8320330318889999,4.086157837997463
"COCc1cccc(CNC(=O)Cn2cc(Br)cn2)c1
",2.1084,0.8812132975820001,2.1075530423550006
"O=C1C[C@H](c2ccco2)Cc2[nH]c(=O)c(-c3nc(-c4ccc(Cl)cc4)cs3)cc21
",5.3245,0.467591565278,3.123949860572452
"Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)CCc3cccs3)n21
",2.62562,0.542388054248,2.608882296116468
"Cn1cnc2cc(C(=O)N3CCC[C@@H](c4ncc[nH]4)C3)ccc2c1=O
",1.6764,0.7772347727310001,2.9527639224806173
"CCCOCc1ccccc1CNC(=O)c1cn[nH]c1C
",2.57472,0.7673266245929999,2.1867482358167845
"O=C(Cn1cncn1)N1CCc2ccccc21
",0.8674,0.7777939781119999,2.155194581840556
"CCNS(=O)(=O)[C@@H]1CCN(Cc2sccc2Br)C1
",2.0242,0.88557355316,3.262628343065119
"CCN(CC(F)(F)F)C(=O)[C@H]1CCCN(Cc2ncc(Cl)n2C)C1
",2.6963,0.8007009569310001,3.15586131869636
"C[C@H](c1nc2ccccc2s1)[C@@H](C)[NH2+]CC1CCS(=O)(=O)CC1
",2.1765,0.898813517764,4.067522338680348
"CC[C@H](C)[NH+](CC)CCOc1ccc(C#N)cc1
",1.64038,0.80185116889,4.0364667017576
"CCOCCn1/c(=N/C(=O)[C@H]2CCCN2S(C)(=O)=O)sc2ccccc21
",1.5906,0.6996359269079999,3.015456901795032
"C[NH+]1CCN(c2cc(C(=O)N(CCC#N)Cc3ccco3)ccn2)CC1
",0.56538,0.836204808866,3.4366491817713536
"CC(C)NC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F
",1.8452,0.381084506008,2.4381474695995813
"CCN(Cc1c(OC)ccc2ccccc12)C[C@@H](C)C#N
",3.82998,0.782431205293,2.66181031586261
"CC(C)NC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O
",2.2484,0.892537436329,3.0825938675355613
"COc1ccc(/C(C)=N/N2CCN(Cc3ccccc3)CC2)cc1OC
",3.2456,0.735376244885,2.082846104848276
"CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1
",-0.1606,0.7888887349600001,2.78057550966744
"CS[C@H]1CC[C@@H]([NH2+]Cc2ccc(Cl)nc2)C1
",2.0825,0.840948476312,4.632594961816358
"O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)[C@H]1C[C@@H]2C=C[C@H]1C2
",3.7007,0.8273466184639999,4.001100269165661
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)N[C@@H]1C[C@@H]1c1ccccc1
",2.1449,0.756025346459,3.1565413455359987
"CC(C)(O)CCc1cccc(C(=O)N2CCC(Nc3cccc[nH+]3)CC2)c1
",2.9209,0.8166637862039999,3.109060227572288
"Cc1cc2c(N3CCC[C@@H](C(=O)NCCCc4ccccc4)C3)[nH+]ccc2s1
",3.98922,0.620254160835,3.4563370696157936
"C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(C)c12
",4.6523400000000015,0.327391823559,2.6458321825218665
"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)C1
",0.33764,0.776415524469,3.7291386928594914
"Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cc(C)on3)cc2)n1
",2.96956,0.688478728466,2.6520758019881505
"CCn1cc(C(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2C)cn1
",4.60372,0.6759610948070001,2.5176084439589026
"O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Br)ccc1O
",4.2928,0.373045481125,2.467144115682512
"CCN(C)C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",1.0035,0.8365894879610001,3.3320806268370116
"C[C@@H]1C[C@H](NC(=O)Cc2ccccc2O)CC[NH+]1C
",0.1165,0.744451605418,4.2006161884111295
"CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@@H]1c1cccc(OC)c1
",3.6557,0.687835776053,2.8527424132005446
"CC(C)[C@@H]([NH2+]C[C@H]1CCC[C@H](O)C1)c1ccc2c(c1)CCO2
",2.4331,0.87730741469,4.243300927596902
"CC(C)CN(C(=O)CN1CC[NH2+]CC1)C1CCCC1
",0.2926,0.7967935079699999,3.4078540717296457
"CC(=O)N1CCCN(C(=O)Nc2ccc(C#N)cc2)CC1
",1.64438,0.8595451227650001,1.9237758238220015
"Cc1ccc(C(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)cc1
",4.52392,0.723016991725,1.6538269946611663
"Cc1nn(C)c(Oc2cccnc2)c1CN1CCC[C@@H](CN2CCOCC2)C1
",2.46002,0.7610026843850001,3.0029819101411217
"C=CCNC(=O)[C@H](C)S(=O)(=O)Cc1csc(-c2ccco2)n1
",2.0086,0.7827891548739999,3.163899315874085
"C[C@H](Cc1ccco1)NC(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1
",2.8792,0.903093466239,2.7125498965577126
"COc1cccc(-c2csc(Nc3cc(C)ccc3C)[n+]2N2CCOCC2)c1
",4.03984,0.636838207288,2.9206263480814663
"CC(C)(C)c1nn([C@@H]2CCS(=O)(=O)C2)c(N)c1Cl
",1.7758,0.861500009312,3.3630199699063628
"CCc1ccc(NC(=O)c2cc(-c3cccnc3)n(-c3ccc(F)cc3)n2)cc1
",4.8881,0.508372345619,2.0857286577849603
"O=C(CC[C@H]1NC(=O)NC1=O)NCC1=CCCCC1
",0.5912,0.51150397974,3.0895699631618236
"CCn1c(=O)n(CC(=O)NNc2cc(C#N)cc(Cl)n2)c2ccccc21
",1.88628,0.530060436481,2.6059352850379494
"CCCOC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
",2.39168,0.793489752733,2.3859187418021417
"COc1cc(C(=O)NCC[NH+]2CCCCCC2)cc(OC)c1C
",1.20092,0.837878955366,3.3250088853998694
"C#CCN1CCN(C(=O)NCCNS(=O)(=O)c2ccn(C)c2)CC1
",-0.7362,0.544530278642,2.7153469256892144
"CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Cl)cc1
",4.3419,0.582766117791,1.8670497245231008
"C[C@H](CO)NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1F
",2.7895,0.762579997622,2.7270825753667385
"COc1ccc(OCc2cc(C(=O)NCc3ncc[nH]3)no2)c2ccccc12
",3.0685,0.5062884884059999,2.405029683499436
"COc1ccc([C@H]2CC[NH+](Cc3cnc4ncccn34)C2)cc1
",1.3103,0.799071230818,4.216407211635446
"CCOCC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(C)cc4)nc3s2)CC1
",3.80582,0.551129212264,2.6492496992442724
"O=C(Cc1c[nH]c2cc(Cl)ccc12)NC[C@H]1CN2CCCC[C@@H]2CO1
",2.7333,0.87550767998,3.1912364086757314
"CC[C@@H](C)Oc1ccc(NC(=O)CS(=O)(=O)NC)cc1
",1.3516,0.8045412224449999,2.584590661182592
"O=C(NC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1)C1=Cc2cc(F)ccc2OC1
",1.0685,0.750604957569,4.367947107426193
"COc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)cc3[C@H]3C=CC[C@H]32)cc1
",5.2307,0.275197765517,3.4157074563077288
"CC[C@H](NC(=O)CCc1nc(C)no1)c1ccc(OC)cc1
",2.58672,0.848222312414,2.5146552122252235
"COCc1nc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cs1
",3.796,0.828198839095,2.6327043823547296
"CCC[C@@H]([NH3+])c1ccn(CC(=O)N[C@H](C)C(C)C)c1
",1.7319,0.7814500667829999,3.9934883278874884
"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC2CCCC2)C1=O
",2.6656,0.814740967897,2.6007860757144226
"COc1ccccc1NC(=O)/C(C#N)=C\c1c(Oc2ccc(Cl)c(C)c2)nc2ccccn2c1=O
",5.0029,0.2907306564,2.5621112655865304
"CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1Nc1cnn(C(C)(C)C)c(=O)c1Cl
",3.757,0.782477356801,3.4817938529883232
"CC(=O)c1cccc(-c2ccc(NC(=O)N3CCOC[C@H](O)C3)cc2)c1
",2.7812,0.826067272394,2.517060211110671
"Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1C[C@@H](C)CC[C@H]1C
",1.52052,0.922760188356,3.6782650188288617
"Cc1cc(F)ccc1C[NH+](C1CC1)[C@@H](C)CS(C)(=O)=O
",1.1145200000000002,0.8658629556659999,4.262616052289198
"COc1ccc(CN2CCCN(c3cccc(NC(=O)Cc4ccc(F)cc4)c3)C2=O)cc1
",4.8478,0.538850879595,2.107446875357633
"COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccco2)cc1
",4.57512,0.421558219114,2.1184910088655133
"CNC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.7886,0.833913328655,2.627976247600058
"C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+]1CCC(C)(C)C1
",0.498,0.679202830526,4.27394471618069
"CCSC[C@H](CS)C(C)(C)C
",3.3316,0.654600590126,3.757256154469335
"COc1ccc2c(c1)[C@@H](N)[C@@H]([NH+](CC1CC1)CC1CC1)C2
",1.3246,0.837567397165,4.343009947045314
"Cc1ccc2oc(CN3CCN(C(=O)NC[C@H]4CCCO4)CC3)nc2c1
",2.14242,0.90996028212,2.772480536091521
"Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)nc23)cc1
",3.70134,0.469194002667,2.418981363054934
"CCC(=O)Nc1ccc(C(=O)Cn2ncnc2-c2cccc(C#N)c2)cc1
",3.04818,0.6740226886499999,2.322863024775085
"CC(=O)Oc1cs/c(=N\c2ccc(C)c(C)c2)n1C(C)=O
",2.98424,0.793314787664,2.8657942277196184
"CCC[NH2+][C@@H](C1CCC(C)CC1)[C@@H]1CN(C)CCO1
",1.4853,0.82708615716,4.41085529621328
"C/[NH+]=C(/NCc1ccc2ccccc2c1)NC1CC[NH+](C[C@H]2CCOC2)CC1
",-0.3308,0.438305963843,4.349041106777574
"CC1CCC(C)([NH2+]Cc2cnc(N3CCOCC3)nc2)CC1
",1.3454,0.922065262795,3.410266866802141
"Cc1ccc(SC2(C(=O)N3CCCN(C(N)=O)CC3)CCCC2)cc1
",3.0129200000000003,0.8902417056499999,2.641226100748691
"Cc1ccccc1C[C@H]1CN2CCC[C@H]2C[NH2+]1
",0.94752,0.814855784363,4.009960626837011
"C=CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2ccccc21
",3.7154,0.602293800894,2.661686899837248
"Cc1cc2c(=O)n(Cc3nc4ccccc4c(=O)[nH]3)cnc2s1
",2.0512200000000003,0.614580764543,2.4783558568899178
"CC(=O)N(C)c1cccc(NC(=O)CCCc2cccs2)c1
",3.6922,0.858957584051,2.1023109502388664
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](N2CCS(=O)(=O)CC2)C1
",-2.6587,0.642017286565,4.9358834027221565
"COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O
",4.499,0.48296900236,2.900217963332945
"CSc1nc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3SC)C2)cs1
",4.322,0.5368383056889999,2.9503761922530987
"CCOC(=O)N1CCC(Nc2ncnc(OC)c2N)CC1
",1.1002,0.868216830664,2.380950008958898
"CC(=O)Oc1cccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
",3.71918,0.202928281957,2.322454444166505
"O=C1CCC[C@@H]1[C@@H]1CCCCN1C(=O)C1CCCC1
",2.9269,0.76112026559,2.941859911597895
"NC(=O)[C@H]1C[C@H](O)CN1c1ncnc2cc(-c3ccc(F)cc3)sc12
",1.9223,0.750644811727,3.2968202107505618
"CC(C)CC(=O)N[C@H](C(=O)N1CC[C@H](O)C1)c1ccccc1
",1.4832,0.874030570491,2.829488978475773
"Cc1ccc[n+](CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1C
",3.47154,0.624545007809,2.8861125242697376
"COc1ccc(F)cc1NC(=O)N[C@@H]1CCCC[C@@H]1CO
",2.5069,0.7982357814650001,2.7661090343986388
"CN/C([O-])=C(\C#N)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",0.69258,0.215409663349,2.9116035092375707
"COC(=O)[C@H]1Cc2nc[nH]c2CN1C(=O)c1sc(C(C)C)nc1C
",2.03812,0.861739773836,3.3704757350492365
"CC[C@@H]([NH2+][C@H](C)c1c(C)noc1C)C(=O)Nc1cc(C)on1
",1.62956,0.852199723295,4.209551248337059
"Cc1cc(C[NH+]2CCC(CC[NH3+])CC2)ccc1Br
",1.18442,0.8472074991249999,4.417585561738521
"O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=O)[C@@H]1COc2ccccc2O1
",3.0138,0.314626527301,2.7803402106317634
"C[C@H]1C[C@@H](C)C(=O)C(=C(CC2CC(=O)NC(=O)C2)N2CCCC2)C1=O
",1.5933,0.480834035059,4.040403073815239
"C[C@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1ccc(-n2ccnc2)cc1
",2.8826,0.580043473574,3.5054338590843184
"C[C@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)C[NH+]1CCCC1
",1.4714,0.610119398998,3.6623200709096526
"C[C@@H](C[NH3+])[C@H](C)N1CCOc2ccccc2C1
",1.1475,0.864271805204,3.670206588375473
"Cn1cc(-c2nc(C(=O)NCCc3c(F)cccc3F)cs2)cn1
",2.7943,0.7665074790440001,2.3717072383791593
"Cc1ccc(CC(=O)N2CCC(OCc3ccccc3F)CC2)cc1
",3.88442,0.798939372276,1.954170466945872
"Cc1cc(C)cc(OCc2nc(-c3ccsc3)no2)c1
",3.99394,0.701624357568,2.238498288760137
"CC[C@@H]1OCCC[C@@H]1C[NH2+]CCOC
",0.4014,0.646559404594,4.568277322996286
"COc1ccc(N[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1OC
",3.2089,0.795977126384,2.295595109771586
"CC(=O)c1cc2ncc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2[nH]1
",1.9122,0.663517047079,2.335897379307342
"Cc1cc([C@H]2CCCN2C(=O)Nc2cccnc2-n2cccn2)on1
",2.93272,0.785844693955,3.0352440858104366
"C[C@@H]1OCC[C@@H]1C(=O)NCCCCl
",1.1565,0.559653838819,3.4302961026975893
"CC(C)c1cc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)nc(C(C)C)n1
",2.8726,0.798600937627,3.603608191424773
"CC1(C)C(C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1(C)C
",1.276,0.909153543805,3.131399043825589
"CC(C)NC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1ccc(Cl)cc1)CC2
",3.3232,0.6964185004819999,2.261401670340046
"C[NH+](C)[C@H]1CC[C@@H](NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1
",0.2602,0.744669104614,4.17005016259594
"O=C(Cn1cnc2sc3c(c2c1=O)CCSC3)N1N=C(c2cccs2)C[C@@H]1c1cccs1
",4.7482,0.389332631508,3.4757000015313353
"COc1cc(Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)cc(OC)c1
",2.0186,0.490994116705,2.5025903118079587
"C[NH+]1CCCC[C@H]1C(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",1.0739,0.8716123393449999,5.154538261032911
"Cc1cc(S(=O)(=O)N(C)C)c(C)cc1Br
",2.31624,0.839806717193,2.1094149001804343
"Cc1ccc(C(=O)Nc2nn(C)c3c2C[C@@H](C)C(=O)N3)cc1
",2.11152,0.894771074372,3.0714455958236444
"CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccc(F)cc1
",2.86248,0.69523053011,2.3040496460485467
"O=C1CC[C@@H](N2CC(=O)NC(=O)C2)C1
",-0.9336,0.57695280141,3.2057493370848693
"CCCNC(=O)N1CCN(c2[nH+]c3ccccc3n2C)CC1
",1.234,0.938151068802,3.1599826978460976
"COc1cc(Br)c(CNS(C)(=O)=O)cc1OC
",1.5155,0.90027674626,2.0543373510713248
"CCc1nn(C)cc1C(=O)OC[C@@H]1CNC(c2ccccc2)=NO1
",1.4895,0.8497487324490001,3.377472329758876
"CC(C)CCOC(=O)C1CCN(c2nc3ccccc3o2)CC1
",3.6335,0.7678834061579999,2.254585227519289
"CN(Cc1cccc2cnccc12)C(=O)c1cnc(-c2cccs2)nc1
",4.0255,0.531556411213,2.3900811088968577
"CC[C@H](C)Oc1ccccc1CN1CCC[NH2+]CC1
",1.633,0.882165474076,3.580602643814505
"C=C[C@@H]([NH2+]CCC)C(C)(C)OC
",0.9394,0.6015626766809999,5.0011890492006446
"Cc1nn2c(=O)cc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)nc2s1
",3.84472,0.446921179069,2.604261502717806
"c1ccc2c(c1)ncn2-c1ccc(CN2CCO[C@H](c3nccs3)C2)cc1
",4.0555,0.519102841383,2.8967196310479792
"CC(=O)CCCCC/C=C/C(=O)[O-]
",0.8320000000000001,0.440571754611,2.909080629129706
"COC(=O)Cn1/c(=N\C(=O)Cc2ccc(OC)c(C)c2)sc2cccc(F)c21
",3.00192,0.609053306538,2.4585791422957985
"Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cc(Cl)ccc1Cl
",5.96974,0.529945758771,2.468666858513016
"C[C@H](NC(=O)[C@@H]1CCO[C@@H]1C)C(=O)NC(C)(C)C
",0.8308,0.798221639874,3.451288016275804
"O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H]1C=CC=NC1=S
",2.5454,0.8608660896100001,3.5492014596319663
"COc1ccc(N2C(=O)C/C(=C\c3ccc(O)c(O)c3)C2=O)cc1
",2.4533,0.513866806724,2.3243418740244617
"CC1=CO[C@@](C)(COC(=O)[C@@]2(C)CCC(C)=CO2)CC1
",3.4754,0.726236410117,4.597025225003279
"CCOc1ccc(NC(=O)c2c(C)nn(C)c2Cl)cc1OCC
",3.43162,0.8584546074699999,2.0528606520947115
"Cc1nc(-c2cccc(NC(=O)CCC(F)(F)F)c2)oc1C
",4.23944,0.881469537334,2.2162433571867566
"CC(C)NC(=O)C1CCC(CNC(=O)c2c(-c3ccccc3)nn3ncccc23)CC1
",3.4571,0.6267736417700001,2.5173339542506237
"Cc1ccsc1C[NH+](Cc1cccc(O)c1)C1CCC(O)CC1
",2.65072,0.785272154364,4.033408578158927
"Cc1cc(C)cc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
",3.87524,0.715686785152,3.5090815701849225
"CC(C)c1cc(CNC(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)on1
",3.8676,0.791052026107,3.3678018196346367
"Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1C
",4.57676,0.623203994448,2.011669742361448
"CCC(=O)N1[C@H](C(=O)NCc2ccccc2)CO[C@]12CCC[C@H](C)C2
",2.8466,0.907046846564,3.839189268002975
"COc1ccc(-n2c(CSc3nnc(C(F)(F)F)n3N)nc3ccccc32)cc1
",3.6505,0.381628284688,2.446092501258562
"O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1nccs1
",3.4129,0.697153472697,1.8203922266929773
"O=C(CCNS(=O)(=O)c1ccc(F)cc1)N[C@@H]1CCSC1=O
",0.6424,0.803035199456,2.7302786349157007
"CC(=O)c1cccc(NC(=O)N2CCc3ccc(Cl)cc3C2)c1
",4.1328,0.810291487798,1.9577523173525329
"CC(=O)CC(=O)NC1C(C)(C)C1(C)C
",1.5163,0.7037393182289999,2.788916332298472
"COC(=O)[C@H](c1ccc(Cl)cc1)N1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)CC1
",1.7106,0.812599087879,4.446318244579512
"COc1cccc(C[C@@H](C)N[C@H]2CCOc3ccccc32)c1
",3.7396,0.8854422640899999,2.762447738721674
"O=C(Nc1ccc(F)c(F)c1F)N(Cc1cccc(F)c1)C[C@H]1CCCO1
",4.4561,0.5865175574279999,2.7260581825549512
"C[C@@H]1CN(C[C@@H](O)COc2ccc(Br)cc2)C[C@@H](C)O1
",2.298,0.891633218495,3.023501058109277
"Cc1cncc(NC(=O)N2CCC[C@H](C[NH+]3CCC(C)CC3)C2)c1
",1.94872,0.894354528865,3.955027513705364
"Cc1ccc(-n2nc(C)c(C(=O)Nc3ccccn3)n2)c(C)c1
",2.83986,0.8015854448109999,2.2299847433880355
"CC(=O)N1CCN(C(=O)[C@@H](CC(C)C)NS(C)(=O)=O)CC1
",-0.359,0.776879957828,2.647641796246633
"COCCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nc2ccccc21
",4.7959,0.4279237559170001,2.425314467739586
"CCN(CC(C)(C)C[NH3+])C(=O)c1scnc1C
",1.18172,0.870379400407,3.4041096587636335
"C/[NH+]=C(/NCCc1ccc(F)c(Br)c1)N[C@H]1C[C@@H]1C
",0.7847,0.573648706961,3.9346360654440495
"CC(C)SCC[NH+]1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1
",2.0107,0.8454104004590001,4.242036999403695
"CCC(CC)[C@@]1(O)CCCC[C@@H]1C
",3.3638,0.699227845628,3.708405003796491
"CCOC[C@@H]1CCC[NH+](Cc2c[nH]c(C(=O)OC)c2)C1
",0.6327,0.76599068228,4.590878018525545
"CC[NH2+]C[C@@H]1CCCN(S(=O)(=O)NC[C@]2(C)CCCO2)C1
",-0.3148,0.6991865880079999,4.4778128153634364
"C[C@@H](NC1=[NH+]CCCC1)c1cccnc1
",0.3952,0.747392342371,4.026789336576423
"C[C@H]1CCCC[NH+]1CCCCNC(=O)C(=O)N1C[C@H](C)c2ccccc21
",1.4904,0.624981317418,4.465757045023792
"O=C(Nc1ccc(-n2cnnn2)cc1)[C@H](c1ccccc1)n1cccc1
",2.6919,0.601129828997,2.7598256672761248
"Cc1cc(C)cc(N/C([O-])=C/n2ccc3sc(C)cc3c2=O)c1
",3.21656,0.7408136111120001,3.191854917204603
"CC[C@@H](SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1)C(=O)N1CCOCC1
",4.76272,0.549563603735,3.070207127774108
"CCOc1ccc(-c2nnc(-c3cnc4onc(C)c4c3)o2)cc1OC
",3.65552,0.522496490174,2.4413544125405835
"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1
",2.0269,0.838408812436,2.3076346553075826
"CCOC1CC[NH+](CCOc2ccc(C#N)cc2OC)CC1
",1.02948,0.8286435182520001,3.513826653890053
"CCCc1ccc2oc(C(=O)N3CCC(=O)NC[C@H]3C)c(C)c2c1
",3.04432,0.931099141068,2.965503727951857
"Fc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccncc2)cc1
",3.8242,0.6889121486040001,2.8186940331233976
"O=C(C[C@H]1C(=O)N(c2ccccc2)C(=O)N1C1CCCC1)Nc1ccccc1
",3.7952,0.7817157444439999,2.5622610429324486
"CCCCNC(=O)c1ccc2c(c1)c(C)c(C)n2CC
",3.80794,0.7999089088570001,1.9756922988879408
"Cc1ccsc1/C=C1\Oc2c(ccc(O)c2CN2CCN(c3ccc(F)cc3)CC2)C1=O
",4.83962,0.551596662832,2.6231945183156693
"O=C1c2ccccc2N[C@H](c2cccc(O)c2)N1c1ccc(OC(F)F)cc1
",4.7647,0.6526077564239999,2.7468723463512528
"O=[N+]([O-])c1cccnc1N1CCN(C[C@@H]2CCCO2)CC1
",1.2908,0.621945998761,2.6725593016920084
"COc1ccc(/C=N/CC[C@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC
",3.3938,0.715201786717,4.351865978181603
"O=C(NC(=S)Nc1ccccc1Cl)c1ccc2c(c1)OCCO2
",3.238,0.8029420466349999,1.9596957170297775
"COc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC
",4.55628,0.585823304951,2.1312057512268083
"C[C@H](CCc1cccc(F)c1)C(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1
",2.9131,0.856430124382,3.1332244076409896
"C[C@@H](Sc1ccccc1Cl)C(=O)N1CCC[C@@H](c2nnn[n-]2)C1
",2.369,0.7886536369239999,4.021151020767491
"CN(C)C(=O)C[NH+]1CCC[C@]2(CCC(=O)N(Cc3ccccc3)C2)C1
",0.5623,0.8843598104770001,4.538526315256052
"CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)NCCC(F)(F)F)C1
",2.3178,0.819176429327,3.803203988512206
"CC(C)CN(C(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)C1CC1
",1.567,0.7844027323739999,3.232494610643849
"C[C@@H](C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1)n1cncn1
",-0.1973,0.815961866197,4.614501212460041
"COCCC[NH+]1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1
",-1.8465,0.535030469088,4.847010851561259
"COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",4.6055,0.286766869862,2.26473996842554
"CC(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1
",5.2526,0.365842912184,2.1393990882177825
"CC[NH+]1CCN(c2ccc(NC(=O)CN3CSCC3=O)c(C)c2)CC1
",0.19122,0.8040665377860001,3.50097669663168
"COC(=O)[C@@H](c1ccc(C#N)cc1)N1CCC(O)(C(F)(F)F)CC1
",2.16158,0.855275030971,3.1510961115957685
"CC[NH+](CC)[C@H](C)CNC(=O)Nc1cc(OC)ccc1F
",1.269,0.718148209596,3.5511159221207587
"C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
",0.4466,0.701137411511,3.458186424347488
"CN(CCc1nccs1)C(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",3.4131,0.7628100896610001,2.250739796997012
"COc1ccc(/C=C2/S/C(=N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1
",3.8508,0.333674023934,2.8672338348281934
"Cc1cccc(SCc2cc([O-])n3ncc(C#N)c3n2)c1
",2.2753,0.694066452561,3.0040705435090924
"CC(C)OCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
",3.5823,0.6096197867600001,2.243184467739585
"O=C(COc1ccc(/C=N\NC(=O)C(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1
",3.2102,0.389710467968,2.217384819319013
"Cc1c(Br)ccc2nc(C3CCCCC3)c(N)n12
",4.03512,0.8327241405069999,2.7531204033674808
"Cc1cccc([C@H]([NH3+])[C@H](O)C(=O)[O-])c1
",-1.6111799999999998,0.6444910217750001,4.111869266863229
"CS[C@H]1CC[C@H](Nc2ncc(Br)cn2)C1
",2.9351,0.919365884831,3.50034573267336
"CCc1nn(C)cc1NC(=O)Nc1c(C)nn(C)c1OC
",1.6770200000000002,0.904643911807,2.842265482780346
"O=C(CSc1nc2ccccc2s1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
",4.8563,0.363554376117,2.259494506277981
"C[C@@H]1OCC[C@@H]1[C@H](Br)c1cc(Cl)ccc1Cl
",4.8544,0.675756492395,3.678487833970266
"COc1ccc(C[NH+]2CCC(NC(=O)Nc3ccccc3F)CC2)cc1F
",2.3424,0.751217758941,3.125934553246613
"CC1(C)C(C[NH2+]Cc2c[nH]nc2-c2ccccc2)C1(C)C
",2.8223,0.8652123082690001,3.6516475992120094
"CC(C)[C@H](C)NC(=O)CCc1nc2ccccc2c(=O)n1C1CC1
",2.8247,0.8811351601970001,2.621600210573714
"C=CCNC(=O)N1CC[C@H](c2ccccc2)[C@H](CC)C1
",3.3977,0.820518253794,2.9846270063797964
"CC(C)[C@@H]1OCCC[C@H]1C[NH2+][C@@H]1CCOc2ccccc21
",2.5248,0.92314916579,4.344437656344027
"COCC[C@@H](C)C(=O)Nc1ccccc1CS(C)(=O)=O
",1.8423,0.8391611356890001,2.5847342509261804
"O=C1CC[C@H](C(=O)NNC(=O)COc2ccccc2-c2ccccc2)CN1
",1.406,0.703587463131,2.6032864292070848
"C[C@H](NCc1ccccc1C(F)(F)F)[C@@H](O)c1ccccc1
",3.9171,0.848037578146,2.718159091968836
"Cc1cccc(CC(=O)N2CCN([C@H](C)C(=O)N3CCCCC3)CC2)c1
",2.08272,0.8322238424799999,2.449921333771792
"CC1CCC(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2)CC1
",4.4860000000000015,0.678225287704,2.492679662876183
"Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3)CC2)cc1
",1.72712,0.905512574641,3.3445505906284403
"C[C@@H](NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1
",3.3284800000000003,0.873486501823,2.2992782891482992
"COC(=O)C[C@H](NC(=O)C[C@@H]1C[NH2+]CCO1)c1cccs1
",-0.1792,0.737237180389,4.110336126967086
"CC[NH+]1CCC[C@@H]1CNC(=O)N[C@@H](C)COc1ccc(F)cc1F
",1.0985,0.70418856915,4.317942504956175
"O=C(NC[C@H](O)c1ccccc1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccccc2Cl)=N1
",0.8097,0.555564558706,4.068889931312988
"O=C(Nc1cccc(-n2cnnc2)c1)c1ccccc1[C@H]1CC[NH2+]C1
",1.5703,0.7671794254369999,3.5771987977404915
"C[NH+](C)Cc1ccc(CNC(=O)Nc2ccc3c(c2)OCCCO3)cc1
",1.8141,0.7709830160979999,2.782326104848277
"CCCS(=O)(=O)[C@@H](C)C(=O)N(C)C
",0.2879,0.681065433821,2.9567264747743387
"Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)no1
",3.1640200000000003,0.8437272493699999,2.2436881173222893
"CC[C@H](N)C1=NC(=O)C2(CC2)C(=O)N1
",-0.4412,0.607944713254,4.344014378258506
"O=C(NCC[C@H](O)c1ccccc1)Nc1ccc2c(c1)OCO2
",2.6605,0.7894925178309999,2.4097151745476117
"CC(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1
",3.95388,0.8957775165790001,2.44587710806904
"CC1CC[NH+]([C@H](CNC(=O)NC2CC2)c2cccs2)CC1
",1.5656,0.766391673797,4.118143614428451
"C1COC2(CC[NH+](CCC3CC3)CC2)O1
",0.2083,0.740416426052,4.735190035877121
"CCc1ccc([C@@H](C)NC(=O)NCCn2cccc2)cc1
",3.1109,0.830586645888,2.5489613067361443
"C[C@H]1CN(C(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)C[C@@H](C)S1
",2.496,0.845494092805,3.6354416418858833
"CC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1
",4.0301,0.7899629410079999,1.6965114075892167
"CCOc1ccc(CC(=O)N(C2CC2)[C@H](C)C2CC2)cc1
",3.4173,0.753166078979,2.583011943340919
"O=C(/C=C/c1nc2ccccc2s1)N1CCC[C@@H]1Cc1cccc(F)c1
",4.6823,0.600327806829,2.8060993620024526
"C[C@H](CNC(=O)CNC(=O)N1CCc2ccccc2C1)C[C@@H](C)O
",1.2775,0.741804240559,3.0307338753929045
"Cc1sc2nc(S[C@@H](C)C(=O)N3CCC(C)CC3)n(C(C)C)c(=O)c2c1C
",4.39484,0.533222257536,2.9646798230629656
"COc1ccc(-c2cc(=O)n(CCNC(=O)c3cccc([N+](=O)[O-])c3)cn2)cc1
",2.2571,0.486350715732,2.172142970301712
"C[C@@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccco2)c2ncccc21
",2.2403,0.721928693433,2.8602827142291734
"Cc1ccc2c(C)c(C(=O)N(Cc3ccco3)Cc3ccco3)oc2c1
",5.07824,0.483770630478,2.3847993356175063
"CSC(C)(C)CNC(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1
",3.1672,0.8434825265979999,3.154232862972488
"FC(F)(F)C(F)(F)C(F)(F)/C=C\I
",3.768,0.520467152082,3.3900536457904633
"O=C(Nc1ccc2ncccc2c1)c1ccc(Cl)c(Cl)c1
",4.7939,0.705438425057,1.704835158893708
"Cc1ccccc1NC(=O)NCC1(CN2CCOCC2)CCCCC1
",3.39922,0.8427825033249999,2.288707084437972
"CCCN1CCC[C@]2(CC[NH+](Cc3cc(=O)n4c(C)cccc4n3)C2)C1=O
",0.8103199999999999,0.881782089594,4.799548772059532
"CCn1c(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc2ccccc21
",5.10076,0.61277210552,2.5200037142291727
"Cc1noc(NC(=O)c2ccc(C)c(F)c2)n1
",2.07784,0.868472215624,2.156391950089329
"C[C@](C#N)(CCc1ccccc1)NC(=O)Cc1c(F)cccc1F
",3.5385800000000005,0.860932852833,2.7961900654949097
"CC[NH+]1CCN(C[C@]2(O)CCCN(Cc3cc(OC)ccc3F)C2=O)CC1
",-0.0918,0.74648761875,3.9632885469274197
"CC#CCOC(=O)c1ccc(Oc2ccncc2)c(Cl)c1
",3.7074,0.620043956471,2.3160090050475532
"C[C@H](NC(=O)Nc1ccccc1C(C)(C)C)c1ccc(S(N)(=O)=O)cc1
",3.5142,0.7444543739339999,2.4569980548885137
"Cc1ncsc1CN[C@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.43562,0.874452835986,4.7360564009220685
"O=C(Cc1cc[nH]n1)N[C@H]1c2ccccc2C[C@@H]1O
",0.7267,0.771097255551,3.487932079430065
"CCOC[C@@H]1CCCN(C(=O)CCn2nc3ccccn3c2=O)C1
",1.1612,0.805981341231,2.911342563872587
"CCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Oc3ccccc3)c2)s1
",5.8881,0.29579659192200003,3.009972902276152
"[NH3+][C@@H](CO)c1cc(F)c(F)cc1O
",-0.0543,0.629674125581,3.796569517760764
"Cc1ccc(Cn2nccc2NC(=O)[C@H]2COc3ccccc3C2)cc1
",3.42962,0.770335795016,2.6298542203020485
"CCCNc1cccc(CN2CCCCC[C@H]2C)[nH+]1
",3.0871,0.8724977432950001,3.811206559898421
"O=C(Nc1cccc2c1OCCO2)[C@H]1CCC[NH+](Cc2cccc(F)c2)C1
",2.0305,0.8689799736380001,3.955166297000007
"COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1
",4.8558,0.418789962845,2.6013122134834705
"Cc1sc2nc(S[C@H](C)C(=O)N(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1
",5.13052,0.28978903661600003,2.824131364741397
"CC[C@@H](CSC)NC(=O)NCc1cn2cc(Cl)ccc2n1
",2.9285,0.850180414893,3.1516778517165864
"Cc1nn(C(C)C)c(C)c1NC(=O)c1ccc(-c2ccco2)o1
",4.18614,0.752873292947,2.4697779941276803
"CCC[NH+]1CCC(N(C)Cc2ncccc2C)CC1
",1.27912,0.872594003679,3.8128309948065686
"CCCNC(=O)C[C@@H](C[NH3+])[NH+]1CCC[C@@H]1CC
",-1.0295,0.552932957202,5.4128517744157705
"C[C@H](NC(=O)c1ccncc1Cl)C(=O)Nc1ccccc1
",2.492,0.910393151205,2.224241345849572
"CN(CC(C)(C)O)C(=O)CCCCO
",0.3783,0.62692073744,2.4735113549229077
"CCOc1ccc(NC(=O)C(=O)N2CCO[C@H](c3ccccc3C)C2)cc1
",2.9323200000000003,0.835335582792,2.6160582035865505
"O=C1CSC([N-]N/C=C2/C=CC=CC2=O)=N1
",1.0731,0.580414383234,4.203714027187797
"COc1ccc2c(c1)[C@H](O)[C@H](N1CCOCC1(C)C)CC2
",2.1542,0.909550604079,3.387439934007503
"CN(CC1(CO)CCC1)C(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1
",2.7421,0.771624692464,2.9984696481419952
"C[C@H](C[NH3+])CCc1nc(-c2ccccc2)cs1
",2.6207,0.8639442327850001,3.1412164345495537
"Cc1cc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c(C)n1C(C)C
",2.9133400000000003,0.674344367658,2.424022276900624
"C[NH+]1CCC(Oc2ccc(NC(=O)Nc3ccccc3)cc2)CC1
",2.3865,0.808344785899,2.829016320473535
"COc1cc(NC[C@@H](CC(C)C)C(=O)[O-])nc(C)n1
",0.6177199999999999,0.7924607549799999,3.4164986207787167
"CCCc1c(C(=O)N2CCN(C(=O)CO)CC2)[nH]c(C)c1C(C)=O
",0.75492,0.7898397661750001,2.445132922333213
"COC(=O)[C@H](C)[C@@H](C)[NH2+]Cc1cc(Br)cs1
",1.7716,0.848811635068,4.3811918584485445
"O=C(Cc1c(F)cccc1Cl)OCc1ccc(-n2cccn2)cc1
",3.9507,0.635716693417,2.0805277872676107
"CCc1nn(C)c(CC)c1CN1CCN(C(=O)Cc2ccccc2C)CC1
",2.74022,0.7831756358159999,2.407970496250977
"CC[C@@H](C)Nc1nc(Cl)ncc1[N+](=O)[O-]
",2.2486,0.488562042391,2.9989446512617364
"CNc1cc(C(=O)N2CCC[C@@](CCOC)(C(=O)[O-])C2)ccn1
",0.1321,0.821577055,3.3522370746624226
"COC(=O)c1cccc(CNC(=O)[C@H]2COc3ccc(F)cc3C2)c1
",2.4798,0.865765023251,2.5031298217222204
"CCN(Cc1cnn(C)c1)C(=O)CCNC(=O)NC1CCCCC1
",1.7906,0.802860599216,2.3202402700533664
"Cn1ncc2c(=O)n(CCNc3ccc(Cl)cc3)nnc21
",1.2905,0.794647569979,2.323875928124476
"COc1ccc(-c2csc(N=C(N)N)n2)cc1
",1.7236,0.6442753034200001,2.150991581840556
"N#C[C@@H]1C(=N)C(C#N)(C#N)[C@H](c2cc(CN3CCOCC3)cs2)[C@H]2CCCC=C12
",3.59711,0.7538058447949999,4.29114743036643
"O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc2c(c1)OCCO2
",4.8004,0.446537248252,2.3842156224527784
"c1ccc2c(c1)C[C@H](C[NH2+]C1COC1)S2
",0.6656,0.8276126986069999,4.224792483429569
"C[C@]1(C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O
",3.1501,0.520620217844,3.7892409390599537
"[NH3+]C[C@H]1CC[C@H](c2nc(-c3ccncc3)no2)O1
",0.5936,0.8733833983939999,3.882625116851941
"O=C1c2ccccc2C(=O)N1CCCn1cnc2ccccc2c1=O
",2.0828,0.688335795424,1.9840916207920267
"Nc1cnc([C@H]2CC[NH2+]C2)cn1
",-0.8905,0.594255033121,4.843165511448077
"CCc1noc([C@H](C)N2CC[NH+](Cc3nc(-c4ccc(OC)cc4)no3)CC2)n1
",1.1523,0.640350770428,3.8969872232098144
"COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1Br
",4.24512,0.711728313472,2.189896623264941
"CC(C)Nc1ccnc(N2CCC[C@H](c3[nH+]ccn3Cc3cccnc3)C2)n1
",2.7398,0.7102737424250001,3.812308176557632
"N#C/C(=C/c1cc(Br)ccc1OCC(=O)[O-])c1ccc(F)cc1
",2.78108,0.5916941382590001,2.60885611912768
"COc1ccc(F)cc1NC(=O)C(=O)N1CCN(c2cccc[nH+]2)CC1
",0.9357,0.839992446529,3.019246745180917
"C[NH2+][C@H]1CCC[C@H](O[C@H](C)COC)C1
",0.5423,0.719904231682,4.738173118063399
"O=C(c1ccco1)N1CCN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1
",2.3888,0.5649273194309999,2.2281579325592986
"CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1cccc(-n2nc(C)cc2C)c1
",2.96214,0.807430870589,2.8777662635266097
"C[C@]1(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)Cc2ccccc2C(=O)O1
",4.6610000000000005,0.529934297258,2.968448464143565
"CC[C@@H](Cl)[C@H](C)Cc1nccs1
",3.3391,0.671966995885,3.741544417593104
"Cc1ccc(OCC2CCCC2)c(C[NH3+])n1
",1.70092,0.847655884889,2.8586053315356232
"O=C(c1cccc(Cn2cccn2)c1)N1CCN(c2nccs2)CC1
",2.3503,0.723189914557,2.23156932349473
"N#C[C@H](c1ccc(C2CC2)cc1)N1CCCCC1
",3.61458,0.7860115620199999,2.6102510412899718
"COC(=O)c1ccc(C[NH+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)cc1
",0.6972,0.528691132043,4.2720652300565
"CCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)[C@@H]1c1ccco1
",3.09348,0.788097906586,3.219868551317173
"CC1(C)NC(=O)[C@@H](C2CC2)N(Cc2cccc(O)c2)C1=O
",1.4078,0.8924314525579999,2.9512033715134716
"CC1=C(c2cccc(Br)c2)S(=O)(=O)N=C1N1CCC2(CC1)OCCO2
",2.7609,0.6859381447339999,3.35988106765938
"CC(C)c1cc(Nc2ccc3[nH]nc(C(N)=O)c3c2)nc(C(C)C)n1
",3.4422,0.646042856004,2.6858886943706217
"C[C@H](C(=O)NCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O
",2.6288,0.577584684907,2.4867879871480363
"NC(=O)Nc1cccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1
",1.8218,0.703217724971,2.2150334517165646
"FC(F)c1c(CCl)cnn1-c1ccc(C(F)(F)F)cn1
",3.9625,0.612443622091,2.737618359494002
"CO[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1cnc(C(C)(C)C)s1
",3.5276,0.842844655161,3.5028229002916618
"Cc1sc2nc(COC(=O)CNC(=O)c3ccc(-c4ccccc4)cc3)[nH]c(=O)c2c1C
",3.74164,0.425990118164,2.271301894551472
"CC[C@H](C)[C@](C)(O)CNC(=O)C(C)(C)CC(C)C
",2.972,0.729224106366,3.681100240219141
"O=C1NC(=S)N(Cc2ccccc2)C(=O)/C1=C\Nc1c[nH]c(=O)[nH]c1=O
",-0.1975,0.345946224919,2.6454271712339437
"CCCCCC[C@@H](C)NC(=O)N1CCC(C(N)=O)CC1
",2.2522,0.704718371848,2.483416908268838
"CC(=O)N/C(=C/c1ccccc1)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.5331,0.791748301726,3.1991967652293463
"Cc1c(C[NH+](C)Cc2nc3ccccc3o2)cc(C#N)n1C
",1.5613,0.801704285819,4.012601366071376
"Nc1ccc(C(=O)N[C@H]2CCCCC[C@@H]2C(=O)[O-])cc1Cl
",1.3508,0.657659326708,3.2102520951368483
"CN(C(=O)C=C(C1CC1)C1CC1)[C@H]1CCc2ccccc21
",3.8787,0.742169915017,3.195903405823497
"COc1ccc(S(=O)(=O)NC[C@@H](c2cn(C)c3ccccc23)[NH+](C)C)cc1Cl
",2.0044,0.6148800289,3.446336589607995
"N#Cc1cc2c(nc1SCc1noc(-c3cccs3)n1)CCCC2
",4.23588,0.626285137229,2.7127433131991183
"CC1=c2ccccc2=[NH+]C(=O)[C@@H]1Sc1nnc(-c2ccccc2Br)o1
",1.071,0.7027506564429999,3.933433153249847
"C/[NH+]=C(/NCCc1csc(N2CCCC2)n1)NC(C)(C)C
",0.3299,0.566749704585,3.277774780797227
"Cc1ccc(OCc2nc(C)c(C)s2)cc1
",3.64736,0.785720048117,1.8908438599637147
"COc1ccccc1Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
",2.93954,0.556534976281,2.348583543868949
"N#Cc1csc(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)c1
",3.03978,0.930718845185,2.8403639281061164
"C[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)[NH+](C)Cc1ccccc1
",1.8553,0.839186919482,3.4680019544185363
"Cc1ccc(C(=O)N(C)Cc2cccc(C[NH3+])c2)cn1
",1.40412,0.922214503845,2.562326234951877
"C[C@@H](Nc1cccc[nH+]1)c1ccc(Cl)s1
",3.3887,0.8561391767990001,4.149230465215226
"CSc1ccc(/C=N/c2ccc(F)cc2)cc1
",4.2982,0.5559857977139999,2.026593426424544
"Clc1ccc([C@@H]2CN(Cc3cnc[nH]3)CCO2)cc1Cl
",3.29,0.929167415517,2.8578663464168983
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccn2)n[nH]1
",1.6629,0.749139869981,2.289517958966945
"O=C(c1cn(C2C[NH2+]C2)nn1)N1CCCC[C@H]1CO
",-1.6168,0.729925034578,3.8461750913669537
"CC[C@@](C)([NH3+])C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",-0.0668,0.6954840344769999,4.875422724098769
"C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1
",1.3258,0.654590533912,3.6344834802917294
"[NH3+]CC1(NC(=O)[C@H]2Cc3ccccc3S2)CCCC1
",1.3743,0.886016618539,3.630451315143176
"O=C(CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1)NC1CC1
",-2.5321,0.451883529593,4.174645602287094
"C=CC[NH+](CC(=O)[O-])CC(=O)Nc1cc(C)on1
",-2.25768,0.5666615255259999,4.646035608371243
"CC(C)(C)N1C[C@@H](N[C@H]2CC[NH+](C3CC3)C2)CC1=O
",-0.205,0.766359206448,5.111852422641341
"Cc1nc(CNC(=O)c2c[nH]nc2-c2ccccc2)sc1C
",3.0800400000000003,0.7680636885780001,2.6000046758680764
"Nc1nc2cc(Cl)c(Cl)cc2n1C[C@H]1CCS(=O)(=O)C1
",2.36,0.915256529788,3.1001397054716358
"CCOc1ccc(C(=O)NNC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1
",0.0949,0.59136075401,3.680283817987622
"Cc1cc(OCc2nc(N)nc(C)c2C(=O)N(C)C)ccc1Cl
",2.60984,0.926343780544,2.364027366025942
"COc1ccc(C(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)cc1
",3.5375,0.739487622911,2.2174414452917937
"Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2nc(C)no2)c1
",2.52066,0.8666786748790001,2.778858206164124
"CCN1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1cc(F)cc(Cl)c1)CC2
",2.6308,0.871432848655,4.0069063649568255
"CC[C@@H](C)N(C)c1ncccc1/C(N)=N/O
",1.4108,0.353053705812,3.031284462188979
"CC[C@@H](O)C[NH+]1CCC[C@@H]1C(=O)NCc1ccco1
",-0.28600000000000003,0.686649775738,4.639180726388876
"O=C(CCNC(=O)C1[C@H]2CCCC[C@@H]12)N[C@@H]1CCS(=O)(=O)C1
",0.2322,0.7740968423100001,3.534035422743825
"NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(Nc3cc[nH+]cc3)cc2)C1
",2.362,0.835962252065,3.4050457911522507
"O=C(N[C@H]1CCc2ccccc21)N[C@H](CO)c1ccco1
",2.2997,0.8083773147910001,3.046379733524464
"NC(=O)NC(=O)CSc1nnc2sc3ccccc3n12
",1.231,0.7169832930840001,2.3743854310189665
"c1ccc2c(c1)C[C@H](C[NH2+]C[C@@H]1CNc3ccnn3C1)CO2
",0.7395,0.8902562995890001,4.561783556029368
"C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
",4.3113,0.39648347554,2.987473133708688
"CCC[NH+]1CCC(Cc2noc([C@H]3CCCO3)n2)CC1
",1.1685,0.8904545810660001,4.488245984954864
"CCC([NH3+])(CC)C(=O)N1CC[NH2+]CC1
",-1.8073,0.589739802114,5.0188809905504375
"CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCOc3ccccc3C2)CC1
",2.5242,0.743986337508,2.3345334245092104
"COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc1[N+](=O)[O-]
",2.00062,0.368897271887,2.081819874079045
"CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1
",3.5875,0.707134721256,2.290537819591668
"CC[C@@H](NC(=O)NCCNC(C)=O)c1ccc(Br)cc1
",2.3355,0.695556923906,2.4646440411359705
"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NNC(=O)c1cccnc1
",1.3786,0.8253372212010001,2.7087695666200258
"CC[C@@H](NC(=O)C(=O)Nc1ccc(C)cc1OC)c1nc(C)cs1
",2.97454,0.80702511031,2.756526784000286
"CCN(C(=O)[C@@H](C)Sc1nncn1C)c1cc(C)cc(C)c1
",2.96564,0.7877504426690001,2.9194248896445782
"Nn1c(SCCOc2ccccc2Cl)nnc1-c1ccco1
",3.0764,0.418046149239,2.284057491802141
"O=C(Nc1ccc(C(=O)NCCc2ccccc2F)s1)c1ccco1
",3.705,0.6859667794050001,2.209428159253566
"Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1nc2cccnc2s1
",5.05812,0.531025586273,2.081297181771353
"CCCNC(=O)c1ccc(N[C@H]2CCCN(Cc3ccccc3)C2=O)nc1
",2.8245,0.784843808396,2.583046192520694
"Cc1c(Cl)cccc1NC(=O)CNC(=O)NC[C@@H]1COc2ccccc2O1
",2.72612,0.729595623373,2.6103776841060315
"CSc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2cccs2)c1
",2.5119,0.800649009635,3.835719725402549
"CCc1nc2nc(CSc3ccccn3)cc([O-])n2n1
",1.4476,0.6821609186579999,3.0984542569299
"Cc1csc([C@@H]2CCCN(Cc3cnc(CC(C)C)s3)C2)n1
",4.48612,0.771077235377,3.0946132412929286
"CCC1CCC([NH+](CCO)CC2CC2)CC1
",1.2424,0.708018098831,4.46476231549846
"O=C(C[NH+]1CCCC1)Nc1ccc2c(c1)OCO2
",0.0325,0.816926190261,3.5013535972546137
"Cn1nc2n(c1=O)CCN(Cc1cccc3cn[nH]c13)C2
",0.4739,0.7577480309919999,2.8846067982379697
"Cc1ccc(-c2noc(C[S@](=O)Cc3ccc(C#N)cc3)n2)cc1F
",3.5047,0.683805436814,2.945764057908569
"COc1cccc(O[C@@H](C)c2nnc(SCC(=O)[O-])n2C)c1
",0.8057,0.7079587462289999,3.045837020792119
"O=C(CN1C(=O)C2(CC[NH2+]CC2)Nc2ccccc21)N1CCOCC1
",-0.6001,0.781667452306,3.7105665304890456
"CCOc1ccnc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
",2.3047,0.687067641796,2.1832950313149317
"Cc1ccc(NC(=O)NC[C@@H]2CCCC[C@H]2C)cc1S(C)(=O)=O
",3.3463199999999995,0.8674619048450001,2.886534037750508
"NC1=[NH+]C[C@@]2(CCC[C@H](C3CC3)C2)N1c1ccc(Cl)cc1
",1.8943,0.881598594815,4.471346890194138
"CCOc1ccc(NC(=O)N[C@H](C)c2cc(OC)c(OC)cc2C)cc1
",4.29362,0.742605726619,2.3390248680753274
"O=C(NCc1cccs1)C1CCN(C(=O)[C@@H]2Sc3ccccc3NC2=O)CC1
",2.7159,0.7493893979430001,2.9042165984880035
"FC(F)(F)COc1cc(C[NH2+]Cc2cccc3c2OCCO3)ccn1
",2.0575,0.865745093845,3.3370570054074107
"Cc1ccc([C@@H](C)NC(=O)CS(=O)(=O)c2nc[n-]n2)cc1C
",0.7017399999999999,0.884502952093,3.7487241204138084
"CCn1c(=O)n(CC(=O)Nc2ccccc2CC(=O)N(C)C)c2ccccc21
",2.0923,0.71439387203,2.1618170121182843
"NS(=O)(=O)c1ccc(CCNC(=O)C#Cc2ccccc2)cc1
",1.0444,0.8333154405940001,2.167890068831824
"CCc1n[nH]c(S[C@@H](C(=O)N2C[C@@H](C)C[C@H](C)C2)C(C)C)n1
",2.9883,0.8373423484129999,3.930812575948552
"CC(C)[C@@](C)(O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
",2.9784,0.532943039654,2.946598263526612
"O[C@H](c1ccc(Cl)c(Cl)c1)c1cc(Cl)cs1
",4.79,0.806669727113,2.9068788189949637
"O[C@@H](Cc1ccncc1)Cc1nc2ccccc2s1
",2.8374,0.787088530217,2.5834217946636566
"Cc1cccc(NC(=O)/C(C#N)=C2\S[C@@H](C)C(=O)N2c2ccc(C(C)C)cc2)c1
",4.9606,0.551878697679,2.912783569363661
"CC(=O)N[C@@H]1CCCN(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)C1
",3.0765,0.862827904858,2.8653184485939125
"Cc1nc(C)c(CC(=O)NCc2ccccc2Cn2cncn2)c(=O)[nH]1
",0.88544,0.695659678066,2.5685057888399605
"Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)[C@H](C)Oc1cccc(F)c1
",3.30704,0.839090113535,3.0811014015744345
"CCOc1ccc(C(=O)CCC(=O)Nc2cccc(C)n2)cc1
",3.39032,0.780080089518,1.8674732640980929
"O=C1C[C@@H]2C=C[C@H]3C=C(c4ccccc4)[C@@H]1[C@H]32
",3.091,0.658982199461,4.068176433998121
"Cc1ccnc2c1nc(N)n2[C@@H]1CCCOC1
",1.67342,0.818518298591,3.139122556998533
"O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCC(n2cccc2)CC1
",5.2442,0.5927354130960001,2.4645683138934316
"Cc1nc(NCc2ccccc2F)sc1C(=O)[O-]
",1.5662200000000002,0.919172194997,2.5517031182996064
"CNC(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1
",0.7411,0.7743549040459999,4.0010805835825725
"Cc1nc2ncnn2c(Sc2ccc(NC(=O)Cc3cccs3)cc2)c1C
",4.13504,0.494748191751,2.5826798079918682
"Cc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(S(C)(=O)=O)cc2)N(C)C1=S
",3.65632,0.5450153212919999,2.4955875002995604
"Cc1nc(C)c([C@H](C)N(C)C(=O)NCC(C)(C)C[C@@H](C)O)s1
",3.25944,0.828842947869,3.6573600742479897
"Cc1cc2c(cc1C)[C@H](N[C@H](C(=O)N1CCCC1)C(C)C)CCO2
",3.36364,0.902754935048,3.1443983989290683
"Cc1ccc(Cl)c2c1N[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21
",5.61402,0.657948876573,3.36296466386064
"CCc1n[n-]c(S(=O)(=O)[C@@H](C)C(=O)N[C@@H](C)CC)n1
",0.0731,0.8157309052320001,4.3799629885209725
"CCN(C[C@H](O)C[NH3+])S(=O)(=O)c1ccc(Cl)c(C)c1
",0.26182,0.809350176964,3.3092215529054134
"CCOc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=S)N32)cc1OC
",4.6041,0.55844728232,3.2290842965724584
"NC(=O)c1cccc(CNC(=O)COc2ccc(F)cc2Cl)c1
",2.2732,0.850401735043,1.8148830422046025
"Cc1ccc(OCc2nc3cc(Cl)ccc3n2C[C@@H](C)O)cc1
",3.95792,0.743566175678,2.4760660391594644
"O=C(C[S@](=O)C/C=C/c1ccccc1)NNC(=O)c1ccc(F)cc1
",2.0488,0.778024771402,2.8581101034123595
"Cn1c(SCC(=O)Nc2ccccc2C(C)(C)C)n[nH]c1=O
",2.1367,0.8490104339489999,2.216314895648296
"C[NH2+][C@H]1[C@@H](Oc2ccc(F)cc2F)CCCC1(C)C
",2.4841,0.896056381397,3.932987840591978
"COc1ccc(Cl)cc1C(=O)NCc1cc(-c2ccc3c(c2)OCO3)on1
",3.6623,0.700823628816,2.224220636394234
"Cn1cc(C#N)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1
",2.88808,0.933630703147,2.31383427846834
"CCC1(CNC(=O)Nc2cccc(S(=O)(=O)CC)c2)CC1
",2.7919,0.842879760085,2.3142071831852054
"C#CCN(CC(=O)[O-])C(=O)CCc1ccc(Cl)cc1Cl
",1.1377,0.749490515951,2.9297696415452847
"CC(=O)N1CCC(CCC(=O)NCc2nccn2Cc2ccccc2)CC1
",2.5863,0.814719685829,2.1907573227847674
"Cc1ncc(C(=O)N(C)C)c(-c2ccc(CNC(=O)c3ccn(C)n3)cc2)n1
",1.81732,0.7359986279090001,2.4069755919999416
"O=[N+]([O-])c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1
",4.6817,0.3787349615160001,2.1031705435090924
"NC(=O)[C@H]1CCCN(C(=O)CNc2cc(Cl)ccc2F)C1
",1.6149,0.8942655720299999,2.5259944367096185
"C[C@@H](Oc1ccccc1Cl)C(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
",4.033,0.7615042724250001,2.5601098366141533
"Cc1cc(C(=O)C2(C)CCCC2)cc(C)c1F
",4.20554,0.672842040081,2.561392334348916
"CC[NH2+][C@H](C)c1ccn(Cc2ccc(C(C)(C)C)cc2)c1
",3.4782,0.849474138494,3.591596823977524
"COc1ccccc1[C@@H](C)[NH+](C)CC(=O)N1CCN(C(=O)C2CC2)CC1
",0.3517,0.81451747028,3.597789688306271
"CN(C)/C=C1/C(=O)N=c2ccccc2=C1[O-]
",-1.2396,0.58093791571,3.227234139683997
"CN(C)c1[nH+]cc(CNC(=O)Nc2ccccc2)n1C
",1.2269,0.891000985451,3.1076767844024267
"COC(=O)c1cccc(NC(=O)C(=O)N[C@H](C)c2cc(C)sc2C)c1
",2.9674400000000003,0.642162031961,2.6113289677294844
"CCc1nc(C)ncc1C(=O)Nc1ccc2ccn(CC[NH+](C)C)c2c1
",1.69892,0.7153399785660001,3.236788815069561
"Cc1cncc(NC(=O)NCc2ccccc2OCC(F)(F)F)c1
",3.65282,0.850710873568,2.199108578961317
"C[NH+]1CCN(CC(=O)NC[C@@H]2COc3ccccc3O2)CC1
",-1.2271,0.7718086840520001,3.696802630029192
"c1ccc2c(c1)C[C@H](C[NH2+]C[C@H]1CCCOC1)S2
",1.6934,0.902592388552,4.237203829962729
"COc1ccc2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2c1
",3.5496,0.763950481815,1.91910054209524
"NC(=O)COc1ccccc1C(=O)N(Cc1cccc(F)c1)C1CC1
",2.4946,0.8392297020839999,2.0252778295832368
"O=[N+]([O-])c1cccnc1N[C@H]1c2ccccc2C[C@H]1O
",2.06,0.661558357314,3.0463492735862734
"COC(=O)c1ccccc1N(C)C(=O)[C@@]12CC[C@@H](CC1=O)C2(C)C
",2.8314,0.627382792945,4.049671308184114
"CC(=O)N1CCC(CCC(=O)N(C)[C@H]2CCCC[C@H]2S(C)(=O)=O)CC1
",1.8393,0.742862924344,3.341220937281696
"O=C(NCc1nc2ccccc2[nH]1)C1CN(C(=O)c2c[nH]c3ccccc23)C1
",2.4326,0.512722919036,2.275857117312235
"O=C(CSc1cccc[n+]1[O-])N[C@@H](c1ccccc1)C1CCCCC1
",3.8499,0.470457955293,2.8584135273278246
"CCNC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@]12C(=O)Nc1ccccc12
",-0.7975,0.65106888631,4.677563787813009
"COc1ccc(C[NH2+]Cc2cccc(Cn3cncn3)c2)cc1C
",1.90702,0.726827442826,2.9856914853087013
"c1ccc2sc(N3CCC[C@@H]([NH2+]Cc4ncc[nH]4)C3)nc2c1
",1.7518,0.7769086076199999,3.7738404141201016
"Cc1ccccc1OCCC[NH+](C)CC(=O)N1C[C@H](C)O[C@H](C)C1
",0.91442,0.7649237956739999,4.021178096230572
"Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CC(=O)NCc1cccs1
",4.38106,0.510505766716,2.4071290866244155
"CCn1ncnc1[C@@H](C)NC(=O)CCc1cc2n(n1)CC[NH2+]C2
",-0.6185,0.773470091823,4.152567319417667
"O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1
",3.4715,0.6496110302179999,2.035937693215644
"Cc1[nH]c2ccc(C(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)cc2c1C
",3.41554,0.701817314901,2.6153909574623637
"COC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)[O-])o1
",1.39008,0.484607547661,2.6544600532775515
"CCSc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
",5.0531,0.643754322359,2.332824412381626
"CN(C[C@H]1CC[NH+](Cc2ccccc2)C1)Cn1nc(C2CC2)sc1=S
",2.54579,0.7518776650910001,4.50249797348079
"C[NH+]1CCN(C(=O)c2ccc(NC(=O)c3cc(C#N)cs3)cc2)CC1
",0.8425799999999999,0.8701288518989999,3.2489045406186787
"O=[N+]([O-])c1cnn(C[C@@H](O)C[NH+]2CCC[C@@H](c3ncc[nH]3)C2)c1
",-0.6622,0.5033233032259999,4.911078082644718
"CC1(C)C(NS(=O)(=O)c2ccc(F)c(C[NH3+])c2)C1(C)C
",1.2805,0.88909118264,3.2037067456176818
"COCc1nc2cc(NC(=O)Cn3cnnn3)ccc2o1
",0.5994,0.7455879895659999,2.4702822080740354
"COc1ccc2cc(-c3cc(C(=O)N(C4CC4)[C@@H]4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1
",4.8553,0.385346820191,2.933709902939455
"COCCCC(=O)N(C)CC12CC3CC(CC(C3)C1)C2
",3.0878,0.690679142544,3.651131752812161
"C[NH2+]CCSCc1ccccc1
",1.113,0.683759164349,3.069202220748497
"FC(F)COc1ncccc1C[NH2+][C@@H]1CCc2cc3c(cc21)OCCO3
",2.2476,0.8573330606470001,3.888742884269659
"OCc1ccccc1O[C@H]1CC[C@@](CO)([NH2+]C2CC2)C1
",0.5671,0.726139559997,4.251503929456718
"CCC[C@H](NS(=O)(=O)c1cc(C)c(C)s1)c1nnc2ccccn12
",3.2273400000000003,0.7170954842739999,3.1485271493066223
"NC(=O)c1cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(F)cc1F
",3.5517,0.8555339216590001,2.0239457283088225
"CO[C@@]1(C)C[C@@H](NC(=O)CSCc2ccncc2)C1(C)C
",2.6346,0.874638217209,3.593883660123584
"COc1ccc2c(c1)OC[C@@H]([NH2+][C@H](C)CC(=O)N(C)C)C2
",0.4289,0.87452758028,4.032040424049315
"CCOC(=O)C1(C)CC[NH+](Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1
",-1.2916,0.694029593575,3.8736656758125227
"Fc1cc(C[NH+]2CCCN(c3nccs3)CC2)ccc1Cl
",2.2308,0.935714759309,4.030592340784063
"CCOc1cc(C=C(C#N)C#N)cc(Br)c1OCc1ccccc1
",4.85736,0.639608830654,2.335760179555629
"Cc1ccc([C@H]2NC(=S)N3[C@H](c4ccc(C)cc4)NC(=S)N23)cc1
",3.29604,0.791119374754,3.570738251701407
"C[C@@H](O)[C@@H]1CCCN(c2nc3ccccc3nc2N2CCOCC2)C1
",2.0636,0.925385113623,3.1309658080434883
"CCCCNC(=O)NNC(=O)[C@H]1CCC[NH+](Cc2ccccc2)C1
",0.612,0.463356553968,3.9347518657088822
"Cc1ccccc1C(=O)NC(=S)Nc1cc(Cl)ccc1O
",3.48082,0.5725351897100001,1.883438845896361
"COc1cc(NC(=O)CNc2cc(Cl)ccc2Cl)c(OC)cc1Cl
",4.7146,0.717407696464,1.9619992375564517
"CC1(C)C[C@H](O)c2cc(Cl)ccc21
",3.0547,0.668628446011,2.8512887549941186
"C[C@@H](Cc1cccs1)N(C)C(=O)NCC(C)(C)N1C[C@@H](C)O[C@H](C)C1
",3.2083,0.8269542665690001,3.7170164277891153
"Cc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)cc1I
",3.61684,0.312437527242,2.4455097481599393
"CC(=O)Nc1nc(CSc2nc3ccccc3[nH]2)cs1
",3.2701,0.713670279623,2.2173685805373267
"Cc1nn2cccnc2c1C(=O)O[C@H](C)[C@@H](C)c1ccc2ccccc2n1
",3.93492,0.498356297865,3.3702838629783347
"COc1cccc([C@H]2[C@@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2CC2N=CC=N2)c1
",1.6878,0.878782218643,5.604211731599988
"NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
",2.0268,0.7131203280410001,1.9652531907519943
"Brc1ccc2c(c1)OCC2
",2.384,0.6230900310499999,2.0811309051370515
"Cc1cc(NC(=O)Nc2nnc(N3CCC[C@@H](C)C3)s2)ccc1Br
",4.489319999999998,0.748440012596,2.7768750151808703
"C=C(C)C[NH+]1CCC[C@H]1c1ccccc1OC
",1.9911,0.787952292857,4.3843940883754735
"COc1ccc(-n2nc(N3CCN(C(=O)c4ccccc4Br)CC3)ccc2=O)cc1
",2.966,0.582468903684,2.1481931740619835
"CCCCCN(C(=O)Cn1cnc2sc(C)cc2c1=O)C(C)C
",3.19362,0.71946297897,2.473109003743064
"C[C@@](O)(CO)C[NH2+]Cc1ccccc1C1CC1
",0.3707,0.683018557581,3.811779472727181
"CSC1=N/C(=N\C(=O)CSc2nncn2-c2ccccc2)[C@@H](C#N)C2(CCCCC2)[C@@H]1C#N
",4.28966,0.577609504633,4.641645286820007
"C[C@@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(Br)cc1
",3.4847,0.8232571809360001,2.2839988878492363
"Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3ncn(C)c3c2)C1
",2.21754,0.6987641769480001,2.9380551719277634
"C[C@@H](CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O)[NH+](C)C1CC1
",0.3245,0.682743574944,3.9469210897815086
"Cc1nc2sc3c(c2c2nc(-c4ccco4)nn12)CCN(Cc1ccccc1)C3
",4.46572,0.427178955948,2.5760362989809757
"CCC[C@@H]1C[C@@]1(O)[C@@H]1CCOC1
",1.574,0.7026936027480001,4.158308789219405
"COc1ccc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)nn1
",2.5821,0.940960777161,3.062770181171299
"O=C(Cc1c(F)cccc1F)OCc1ccccn1
",2.6457,0.793157660913,1.9787386871142605
"CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2nn(C)cc2Cl)c(C)n1
",2.90432,0.8038434820720001,3.27332220007259
"COc1cc(C)c(/C=N/NC(=O)c2ccc(N(C)C)cc2)cc1C(C)C
",3.95692,0.610053556603,2.2342635089652845
"COc1ccc(Cl)cc1CN1CCN(C(=O)CO)CC1
",0.9851,0.913268196202,1.914187773413417
"COC(=O)C1=C(N)SC(N)=C(C#N)[C@H]1c1ccc(F)cc1
",1.69328,0.812610852237,3.1423094443879656
"CC(C)NC(=O)[C@@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1
",-1.5466,0.726981626841,3.902210501775048
"NC(=O)c1cccc(/N=C\c2ccc3c(c2)OCO3)c1
",2.2648,0.869403266654,2.1980460341182297
"CC(C)NC(=O)NC(=O)[C@H](C)[NH+]1CC[C@H](COCc2ccccc2)C1
",0.7307,0.691903218787,4.128953641751624
"Clc1ccc(N2CCC([NH2+]CCC3CC3)CC2)cc1
",2.6723,0.8749738855050001,3.1137141183496926
"CCC(=O)N(C)C[C@H](O)COc1ccc(C(F)(F)F)cc1
",2.3135,0.878539727203,2.5953629001427365
"C[C@@H](Oc1ccc(F)cc1Br)C(=O)N1CCOC(C)(C)C1
",2.9929,0.823552159031,2.828696488922379
"CCOC(=O)CNC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1
",3.0488,0.777213183133,2.3013043834164435
"CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@]4(C)[C@@H](O)[C@H]23)CC1
",2.0455,0.573497020863,4.233862207694811
"COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(-n3cccn3)ncn2)CC1
",2.2867,0.671974637717,2.3322895959447134
"CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2C(F)(F)F)c1
",3.3281,0.6215156041969999,1.9709953561003848
"CCc1cccc(NC(=O)c2cc(C)c3c(=O)n(C)c(=O)n(C)c3n2)c1
",1.75532,0.783912851354,2.2520392402762277
"COc1ccc(CN2CCN(c3c(-c4cc(C)c(C)cc4C)c(=O)c3=O)CC2)c(OC)c1OC
",3.22286,0.489815132291,2.554888457398466
"O=[N+]([O-])c1ccc(SCCO)cc1N1CCCC1
",2.2794,0.504885252764,2.2953909916027744
"Cc1nnsc1C(=O)N1CCC(CNC(=O)CCSc2ccccc2)CC1
",2.99732,0.7108363845319999,2.3965306955658328
"O=C(CN1CCN(c2cccc[nH+]2)CC1)NCCN1CCc2ccccc21
",0.8016,0.835183302828,3.0007886541457145
"CC(C)c1csc(CCNC(=O)C(C)(C)C)n1
",2.9713,0.8885045102150001,2.415728120302095
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)CCc2ccccc2)C1
",1.1594,0.868014587476,2.6734809807909024
"COc1ccc(C[NH2+]Cc2ccnc(OC3CCCC3)c2)cc1F
",2.8143,0.843028138678,3.093236540253754
"O=C([O-])[C@@H](CCCCl)P(=O)(c1ccccc1)c1ccccc1
",2.138,0.577241454924,3.361921465326959
"O=C(NCCn1cccc1)N1CC[C@H](Nc2ccccc2)C1
",2.3841,0.8906862194990001,2.6631982624256416
"CC(C)[C@@](C)(O)[C@@]1(C[NH3+])CC[C@@H](C)C1
",1.4417,0.7185751786650001,4.957805958300085
"CC(=O)N1CCN(C(=O)CCNc2ncc(C)cc2[N+](=O)[O-])CC1
",0.79092,0.63963300396,2.336344692101907
"CC(C)(C)c1ccc(C(=O)N2CCOC23CCCCC3)cc1
",4.1169,0.7511679146420001,2.8639691080068594
"COc1ccccc1-n1nnnc1SCC(=O)N1CC[C@@H](C)Sc2ccccc21
",3.6805,0.559517540179,2.9052168935394853
"O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)s1
",4.1583,0.342805571829,2.5855127369703546
"Cc1ccc(C)c(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1
",3.01174,0.664851322367,2.220239994549462
"Cc1noc(C)c1CCCNC(=O)CN1C(=O)c2ccccc2C1=O
",1.63644,0.6421820135790001,2.155888598814005
"Cc1ccc2c(c1)N(CC(=O)NCc1ccccc1)C=NS2(=O)=O
",1.84842,0.924851715728,2.5534726229945437
"O=C(CNC(=O)C(=O)Nc1cccnc1Cl)NCCc1ccccc1
",1.1486,0.537828577199,1.9871903477692747
"CC(C)Cn1ccnc(Nc2ccc(N3CCO[C@H](C)C3)cc2)c1=O
",2.8680000000000003,0.898416721919,2.8540030611588403
"Cl[C@H]1CCC[C@@H]1Cc1nccs1
",3.0931,0.662283426979,3.5584004415691286
"Cc1nc([C@H]2CCC[NH+](CC(=O)NC3CC3)C2)cc(N2CCOCC2)n1
",-0.33748,0.778906392401,4.235847226767808
"CC(C)(C)N/C(=N\O)c1ccccc1
",2.2105,0.31080646215,2.323843743586874
"C[C@H]1CCc2c(cnc3c(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)cnn23)C1
",3.1163,0.731445593046,3.3423146808033968
"Cc1ccc2c(c1)=[NH+][C@@H](c1ccccc1NC(=O)c1cccnc1)[NH+]=2
",-1.24488,0.59300399175,3.8093503028810383
"CC(C)(C)c1csc(C[C@@]2(C(=O)[O-])C[C@H]3CC[C@@H]2C3)n1
",2.5394,0.858473850568,5.0152143039049335
"C=C(C)COCC[NH2+][C@@H]1CCCc2nc(CC)sc21
",2.239,0.616244522327,4.433326373418233
"COc1ccc([C@H]2SCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
",4.0585,0.4877630631530001,2.950671400425005
"NS(=O)(=O)c1ccsc1[C@H](O)c1ccccc1
",1.4772,0.8939470422329999,2.753426608570063
"O=C(NCc1cc2ccccc2o1)N[C@@H]1CCCC[C@H]1CO
",2.7831,0.807869055155,2.978006392567828
"N#Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1
",4.0312800000000015,0.8655591746860001,2.1115405173907082
"CCOc1cc(C[NH+]2CC[C@@H](C)[C@H](n3ccnc3)C2)ccc1OC
",1.9564,0.8850399817419999,4.356567373922379
"CN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(N)s1
",2.4032,0.7654612287929999,2.239394573067649
"Cc1cccc(OCCCC(=O)N2CCNC(=O)C2)c1
",1.11242,0.830371075791,2.06118543101897
"CC[C@@H](NC(=O)c1cc(OC)ccc1[N+](=O)[O-])c1ccc(C)c(F)c1
",3.93202,0.613153735669,2.5279486509874034
"CCCc1nc(C)c(C(=O)N[C@H](C)c2cccc(C#N)c2)s1
",3.7667,0.886558343654,2.702500072494514
"S=C(Nc1cc(Cl)ccc1Cl)N(Cc1ccco1)Cc1cccs1
",6.0471,0.527008782808,2.2828221016488808
"Cc1ccc(CN(C)C(=O)C(=O)Nc2nn(C(C)C)cc2C#N)s1
",2.3027,0.86228984221,3.0760382477769994
"NC(=O)CCn1c(-c2cccs2)nn(CN2CCOCC2)c1=S
",1.30769,0.801315287236,2.6337055072395685
"C[C@H](CCO)N(Cc1ccccc1)C(=O)c1ccn2cncc2c1
",2.7476,0.754661806676,3.070774001999678
"Cc1ccc(/C=C2\SC(N3CCN(C4=NC(=O)/C(=C/c5ccc(C)cc5)S4)CC3)=NC2=O)cc1
",4.56184,0.552204515325,2.6176225366930317
"COc1ccc(OC)c(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@@H]3C2=O)c1
",3.6354,0.59244374783,4.2692657023351135
"NC(=O)Cc1csc(NC(=O)Cc2cc(F)ccc2F)n1
",1.6303,0.887368916654,2.185731418840657
"COc1ccc2c(c1)CN(C(=O)Nc1cc(S(C)(=O)=O)ccc1F)CC2
",2.8280000000000003,0.827954210416,2.141075643309815
"C[C@H](CO)CS[C@H](C)C(=O)c1ccc(F)cc1F
",2.8976,0.8037974920440001,3.1285015863729857
"Cc1cccc(NC(=O)N2CCN(C(=O)c3ccc(C)nc3)CC2)c1
",2.68834,0.911567400066,1.9265324929480376
"Cc1cccc(CCC(=O)N[C@H](C)c2noc(Cc3ccccc3)n2)c1
",3.77882,0.6837227603939999,2.5774759449984033
"Cc1nc(S[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)sc1CC(N)=O
",2.46442,0.822807228777,3.5657712249862468
"Cc1nn(CCCl)c(C)c1C(=O)NCc1cscn1
",2.12524,0.8635588758239999,2.625298000128291
"C[C@H]1CC[C@@](C(=O)[O-])(C2CCCCC2)C1
",2.123,0.701252820873,3.7162493616025705
"Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3CCC(C(N)=O)CC3)c2Cl)cc1
",2.0823400000000003,0.705910844223,2.2729613357965786
"C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)C1
",2.70278,0.590287201404,2.6359680353728105
"C[C@H](Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])c1cccnc1
",4.4697,0.63887258788,2.6270871180590483
"Clc1ccc(CSc2ncn[nH]2)cc1
",2.7504,0.812808661159,2.0715064768741254
"Cc1nc(C)c(C(=O)NC2(C)Cc3ccccc3C2)s1
",3.04724,0.911180431093,2.5767311800068224
"CCC[C@@H](C)NC(=O)[C@@H](C)Oc1c(F)cc(C[NH3+])cc1F
",1.7788,0.811811796724,3.6124200280659866
"Nc1c(C(=O)NC[C@H]2CCCOC2)sc2cccc(F)c12
",2.779,0.910762463811,2.882298229813067
"CC(C)=CC(=O)N1CC[S@](=O)C(C)(C)C1
",1.3221,0.643091961887,4.0108622252262345
"COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1
",4.0835,0.516581089537,3.673785800093474
"COc1cccc([C@H](C)CC(=O)NNc2cc(OC)ccc2Cl)c1
",3.9941,0.71644867595,2.540486735988596
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Sc2nncs2)cc1
",4.4541,0.831844642995,4.085416068406293
"Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3ccnn3C)C2)cc1
",3.13842,0.779182346834,2.915501175767634
"O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc([N+](=O)[O-])c1
",2.2887,0.389457984848,3.915563983477645
"COc1ccc2c(c1)[C@@]1(CCN(C(=O)C3CCCC3)C1)C(=O)N2C
",2.3319,0.838154712575,3.2890979956024915
"C[C@H]1CC(=O)N(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1=O
",2.1528,0.792130688961,2.7652279636914265
"O=C(Cc1csc(-c2ccsc2)n1)NC[C@@H](O)c1ccccc1
",3.2639,0.709472882352,2.6536699391859577
"O=C(CCn1ccccc1=O)Nc1ccccc1NC(=O)c1ccccc1
",3.1294,0.698416594121,1.8771792162758916
"CCC(=O)NNC(=O)CSc1nnc(COC)n1N
",-1.2122,0.359149951132,2.4671672867197842
"COc1ccc([C@H]2NCc3ccc4c(c3-n3cccc32)OCO4)cc1
",3.4072,0.7643437138770001,3.1078010846427784
"O=C(NCc1cccc(Cn2cncn2)c1)N1CCC[C@H]1C1CCCCC1
",3.5807,0.856839131364,2.7935757635266096
"CCSc1ccc(Cl)cc1C(=O)NC[C@H](O)C1CCCC1
",3.7329,0.7601960661499999,2.747682284571868
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(N2CCCCC2)c1
",3.8782,0.792065642701,3.3851894774562243
"O=C([O-])C1CN(C(=O)CC2CC[NH2+]CC2)C1
",-2.4418,0.614061424344,4.233144629194486
"Cc1ccc([C@H](C)NC(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1
",2.19572,0.782407866023,3.759750460942154
"C[C@H](CNC(=O)C1CCCC1)Oc1ccccc1Cl
",3.4137,0.8798908744320001,2.3361032964951587
"Cc1ccc(N2C[C@@H](C)N(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2=O)cc1
",3.97066,0.7112781514669999,2.8817786629193005
"C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C
",1.6144,0.537768056892,4.545385968942594
"CCCO[C@@H]1CCCN([C@@H](C[NH3+])c2ccc(Br)c(C)c2)C1
",2.93152,0.8438716375,3.6465460617780376
"COC(=O)c1ccc(OCc2ccccc2)c(Br)c1
",3.8147,0.778673792244,1.5644874050629802
"CCCCC(=O)Oc1ccc2c(c1)CCC(=O)N2
",2.6669,0.654497475047,2.1211547925077525
"CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)N2CCC[C@H](O)C2)cc1
",2.4825,0.860682878818,3.1312723806139613
"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1C
",4.24094,0.32575101452,2.128203548416004
"CSCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",2.7232,0.60622611373,2.1555611672046027
"C[C@@H](C(=O)Nc1nc(C#N)c(C#N)[n-]1)c1ccc2ccccc2c1
",2.67756,0.796805010553,3.7477937934614136
"Cc1cc(C)n2nc(C(=O)N(CCC#N)CC(F)(F)F)nc2n1
",1.65932,0.8596152577609999,2.8422757531227165
"CC(=O)Nc1cccc(NC(=O)N(C)Cc2ccccc2O)c1C
",3.32292,0.791016968409,2.0258383983956136
"Cc1cc[n+](CC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1
",2.54252,0.7648802099009999,2.4885049172046028
"C[C@H](C(=O)NC1CCCC1)N1CCN(c2ccc(C(N)=O)nn2)CC1
",0.1448,0.8065004400810001,2.726528738298601
"C[C@H](C[C@H]1CCC[NH2+]1)[NH2+]CCc1ccc([N+](=O)[O-])cc1
",0.2051,0.566371209232,4.880741176420282
"Cc1ccc(CN2C[C@@H]3C[C@@H](c4ccsc4)[NH+]4CCC[C@@]34C2=O)o1
",2.17042,0.930510810268,5.4460224743196886
"Cc1ccc(-n2cnnc2S(=O)(=O)Cc2ccccc2C)cc1Cl
",3.5114400000000003,0.69660797761,2.4313519773539682
"Cc1cnc(-c2cccc(NC(=O)C(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)c2)o1
",0.77032,0.717198959842,3.9733482762936263
"c1cncc(-c2csc(C3CCCC3)n2)c1
",3.8627,0.75747061098,2.114331167656024
"CN(C)c1ncccc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.164,0.784167218011,2.339379807605214
"COc1cc(CNC(=O)c2ccc3c(c2)OCO3)ccn1
",1.7489,0.93387905823,1.999261022702029
"Cc1cc(CN(C)C(=O)NC[C@@H](C(C)C)N2CCOCC2)no1
",1.48122,0.866544503176,3.0296195265854986
"C[C@@H](CNC(=O)N(C)Cc1ccc(F)cc1)Oc1ccccc1
",3.4346,0.868408346015,2.3587933764375717
"CC(C)c1csc([C@H](C#N)C(=O)c2ccc(-n3cccn3)cc2)n1
",3.94228,0.639134017123,3.028040173551912
"C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1O
",3.4943,0.6807785220899999,3.032893852988323
"C[C@H]1CN(C(=S)SCCN2Cc3ccccc3C2=O)C[C@@H](C)O1
",2.7697,0.778546477269,3.3900555931182184
"Cc1cnn2c(Cl)ccnc12
",1.6911200000000002,0.563835318037,2.7805576563964856
"COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC
",4.2122,0.618810849515,2.857671000606265
"CCC(CC)C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
",3.6781,0.712193087502,2.7054547031322222
"CCCc1nnsc1C(=O)Nc1ccc2c(COC)cc(=O)[nH]c2c1
",2.7308,0.7025387763169999,2.5256653206836863
"COc1ccc2c(c1)OC[C@@H](CNC(=O)Cc1csc(C(C)=O)c1)C2
",2.8693,0.799588842186,2.952199594203261
"CCc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2c(n1)c(C)nn2C
",1.96172,0.662132906992,2.4106348937177025
"CC(C)c1nc([C@H](C)N[C@H]2CC[NH+](C)C2)cs1
",1.2041,0.8557848817270001,4.9202674863633975
"COC[C@H](NC(=O)NCc1c(F)cccc1F)c1ccc(F)c(F)c1
",3.4299,0.763342580031,2.7037496248217536
"O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2[nH]ccc2c1
",2.7204,0.528318677808,2.714709840687961
"Cn1cnc(CNC(=O)Nc2ccc3[nH]nnc3c2)n1
",0.4081,0.652399460932,2.9516659280174316
"CC[C@@H](C#N)OC(=O)Cn1ccccc1=O
",0.69368,0.7120765389120001,3.0372655322816766
"CCC1(CNC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CCC1
",2.1266,0.8777900273450001,2.897651601289642
"COc1ccc([C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)C(C)C)cc1
",3.2258,0.843990017113,2.278349329720436
"CC(C)CN1C(=O)C2(CCCC2)N[C@@H]1c1c[nH]nc1-c1cccnc1
",2.8709,0.8912647315790001,4.0846246857076665
"Cn1cc(C(N)=O)cc1C(=O)O[C@@H](C1CCCCC1)C(F)(F)F
",2.792,0.856408819412,3.2605090969949284
"CCn1nc(C)c2nc([C@@H](C)Cl)n([C@@H]3CC[NH+](C)C3)c21
",1.32042,0.8777341502830001,5.090238580586798
"O=C(COc1cccc(Cl)c1)N/N=C1/C(=O)Nc2ccccc21
",2.1914,0.846334557215,2.259091521225581
"CC[C@@](C)([NH3+])c1nc([C@@H]2CCc3ccccc32)no1
",2.0148,0.920001675193,3.877539911597896
"Cc1ccc(NC(=O)C(=O)NCCc2cccc(F)c2)cc1[N+](=O)[O-]
",2.33972,0.493773325293,2.00142514922012
"O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCc2ccc(O)cc2CC1
",4.5961,0.491874537043,2.2107867191467143
"COc1cc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1OC
",4.754,0.498267435822,2.19151759158898
"CCc1[nH]nc(-n2cccc2)c1C(=O)[O-]
",0.1263,0.791912353796,3.332088063858862
"O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1ccco1
",1.4206,0.461181482624,4.5358732043149015
"CC[NH+](CC)[C@@H]1CCN(C(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)C1
",0.8762,0.771509384651,3.973867442984025
"Nc1n(CCO)c2ccccc2[n+]1Cc1ccccc1Cl
",2.205,0.728125869714,2.4619659281244783
"Cc1cc(C(=O)NCCSCc2ccccc2)c2c(C)noc2n1
",3.50284,0.67938213463,2.2645853123512225
"Cc1cc(I)ccc1NC(=O)C[NH+](C)[C@@H]1CCc2ccccc21
",2.74032,0.7282724427249999,3.830535829804608
"CCc1nc2n(n1)CCC[C@H]2NC(=O)C[C@@H](C)NC(=O)C1CCCCC1
",2.2667,0.8150197983949999,3.3828499793665605
"O=S1(=O)CC[C@H](N(C[C@@H]2CCCO2)C(=S)N[C@@H]2CCS(=O)(=O)C2)C1
",-0.2839,0.671149890449,3.796655478549745
"N#Cc1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1
",1.7764799999999998,0.4507272617050001,2.035745081979254
"Cc1ccc(-c2cccc([C@@H](N)C[NH3+])c2)cc1
",1.90372,0.831487617452,2.8177484989137596
"Cc1cnccc1CCNC(=O)c1cn(C)nc1C(C)(C)C
",2.39352,0.943278594054,2.488687203340602
"[NH3+]C[C@@H]1CCC[C@@H]1CO[C@@H]1CCO[C@]2(CCOC2)C1
",0.9993,0.840642081562,5.170225042425616
"CCC[C@H]1C[C@H]1[NH2+]C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.3156,0.648737702218,3.9885835560293663
"COC(=O)CC1CCN(C(=O)N[C@H]2CCCC[C@@H]2OC2CCCC2)CC1
",3.2415,0.746557957854,3.2061106113831928
"CC[C@H](NC(=O)COc1ccccc1)C(=O)N1CCOCC1
",0.8190000000000001,0.8582760251070001,2.340503351183038
"CC1(C)CC(=O)c2cnc3nc(NCc4ccccc4)[nH]c(=O)c3c2C1
",3.0853,0.750018519718,2.7033523584865295
"O=C(C[NH+]1CCC[C@@H]1Cn1cncn1)N1CCC[C@H]1c1ccsc1
",0.7506,0.8839167817550001,4.684916518959829
"COCCOc1ccccc1NC(=O)C1C[C@H](C)O[C@H](C)C1
",2.8539,0.815103625095,3.0663565461718747
"COc1cccc(C(=O)Nc2cnn(C)c2)n1
",1.0759999999999998,0.870662817001,2.1644627356867097
"C=CCc1cc(C[NH+]2CCC[C@@H]2c2nncn2C)cc(OC)c1O
",1.1778,0.791007733769,4.581896396497785
"O=S(=O)(CCO)/N=c1\[nH]c2c(s1)CCC2
",-0.2123,0.801746314045,3.6931265253973233
"Cc1csc([C@@H](NC(=O)N[C@H](CO)c2ccccc2)C2CC2)n1
",2.93542,0.754888105122,3.1328174866093423
"COc1ccc([C@H](CNC(=O)c2sccc2-n2cccc2)N2CCOCC2)cc1
",3.3507,0.635794348563,2.8601623815808552
"Cc1cc(F)ccc1NC(=O)c1ccc(=O)n(C)c1
",2.08512,0.902218577968,1.8818131447079496
"O=S(=O)(Nc1ccc(Cl)cn1)c1cccc(Br)c1
",3.2983,0.910476076233,1.9608101952226829
"CC[NH2+][C@@H]1CCC[C@H]1CCSc1cc(F)ccc1F
",3.199,0.782703699543,4.165032219290204
"Nn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1cccc(Cl)c1
",4.4171,0.330822335019,2.4242602813646474
"C[C@]12CC[C@]3(CS3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12
",4.8756,0.614387173176,4.916829704203245
"Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2cccnc2)c1C
",5.02784,0.445015474793,3.5692131779281078
"CCOC(=O)[C@H](C)NS(=O)(=O)c1cc(C)cc(N)c1C
",1.11554,0.634994817569,2.6990981562516243
"COc1ccccc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
",1.975,0.665803627786,2.853069699665207
"Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCC(C)CC3)CC1)NC2=O
",2.50612,0.781098651534,3.977568071730929
"Cc1cccc(C(=O)NCc2nncn2C)c1O
",0.75912,0.851512457987,2.204153579838069
"O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])[C@@H]1CCOC1
",-0.1621,0.732441632958,3.6650351424912646
"CCc1ccsc1CNC(=O)C(=O)Nc1ccc(C(=O)NC)cc1
",1.925,0.7279643590189999,2.276934296527332
"Cc1nn(CCC#N)c2c1[P@](=S)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
",2.535,0.6908369461130001,3.7337925703017465
"O=C1CCC2(CC[NH+](Cc3cscn3)CC2)CN1C[C@H]1CCCO1
",1.1096,0.896453138536,4.823366356446287
"O=C(Nc1cnc2ccccc2c1)C(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",3.2583,0.830849900777,3.0689862506146137
"Cc1ccc([C@H](Cl)Cc2ccccn2)o1
",3.5056199999999995,0.7250109806649999,2.8032844902599483
"Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)c3ccccc3C1=N2
",1.1446,0.445939732296,3.9379231650147695
"CSc1ccc(C(=O)[C@@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)cc1
",4.8387,0.5200572016699999,2.9031171757676346
"CC(C)(C)OC(=O)NC[C@H]1CCCC[C@]12NC(=O)N(Cc1cccnc1Cl)C2=O
",3.2405,0.5635197757329999,3.9213045374370403
"O[C@@H](Cc1ccc(F)cc1)[C@@H]1CCO[C@]2(CCOC2)C1
",2.3148,0.924536061311,4.012988403374978
"C[NH2+][C@@]1(CO)CCCc2ccc(OC)cc21
",0.4123,0.7947029370569999,3.7895161616523065
"Cc1c2c(=O)n(C)[nH]c2cc(=O)n1-c1ccc(Oc2ccccc2)cc1
",3.11822,0.610958079472,2.3886049572391297
"COC(=O)c1cc(C)ccc1OCC(=O)NC1CCCC1
",2.21922,0.847105449394,1.8441745200410369
"O=C(NC1CC1)[C@H]1CCC[NH+](C[C@@H]2CCCCO2)C1
",0.129,0.7801670334659999,4.487924735712885
"N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(N)=O
",3.03798,0.327171800431,2.495943883523081
"C[C@@H](NCc1nncn1C1CC1)c1cc(Cl)ccc1OC(F)F
",3.7186,0.809349331873,3.027148853508576
"CC(C)C[C@@H](C)OC(=O)C=C1CCSCC1
",3.4176,0.546601613451,3.5994445532606982
"CC(C)COC(=O)[C@H](C)NC(=O)[C@H]1CCO[C@H]1C
",1.1153,0.759205473143,3.4849552216767847
"CC[C@@H]([NH2+][C@@H](C)c1c[nH]c2ccc([N+](=O)[O-])cc12)[C@@H]1CCCO1
",2.6581,0.631725181924,4.275577157416103
"COc1ccc(-c2nc3cc(NC(=O)COc4ccccc4)ccc3o2)cc1
",4.5209,0.513548302703,1.862005480872792
"Cc1cccn2cc(C[S@](=O)[C@H](C)C(=O)NCc3ccccc3)nc12
",2.59632,0.737190615414,3.255525519526293
"CC[C@H](C)OC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCC2
",3.2722,0.650292957556,3.1738167694281763
"COc1ccc([C@@H](Cl)[C@@H]2CCO[C@H]2C)c(OC)c1
",3.4087,0.7692107606090001,3.5715027985998624
"O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc(Cl)ccc1O
",2.5028,0.513090412918,2.4054691984033703
"Cc1noc(C)c1CNS(=O)(=O)c1cc(N)c(F)cc1F
",1.63034,0.8423528882860001,2.482700213838763
"CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1
",0.98,0.658177096531,2.7133848557275115
"CO[C@H]1CCC[C@@H]1OC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
",1.8998,0.469852173521,3.23085997115842
"CN1C[C@@H](C(=O)NCCCn2ccc3ccccc32)CC1=O
",1.6259,0.860495785421,2.6408923621720497
"CC[C@H](c1ccncc1)N(C)C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1
",3.3553,0.845688789241,3.1987623844568542
"Fc1ccc(-c2c(CCl)nnn2-c2ccccc2F)cc1
",3.9513,0.662543629611,2.21629362043217
"CC(C)Oc1cccnc1C(=O)Nc1nc(-c2cnn(C)c2)cs1
",2.9781,0.762385760113,2.439188912587303
"CS[C@H]1CC[C@H](NC(=O)c2ccccc2OC2CCC2)C1
",3.6318,0.879056229129,3.0364422808132394
"c1ccc2c(c1)CCN[C@H]2c1nnc2ccncn12
",1.3594,0.7169080232889999,3.0567576824600713
"O=S1(=O)C[C@@H](N2CCN(c3ncnc4c3oc3ccccc34)CC2)[C@@H](O)C1
",0.6559,0.6956703930399999,3.4009192967753066
"CCc1nn(C)cc1C(=O)N(C)[C@H](C)c1cccc(Cl)c1
",3.4691,0.848433862684,2.856048715643025
"Cc1[nH+]cn(Cc2nnc(-c3ccc(C#N)cc3)o2)c1C
",1.88902,0.7377749646870001,3.2683336204321702
"COc1ccccc1/C=C/C(=O)N1CCC(OCc2ccccc2F)CC1
",4.0553,0.694810497994,2.1664981511871333
"Cc1nc(C[NH+](CC(=O)Nc2ccccc2F)Cc2ccccc2F)oc1C
",2.7934400000000004,0.65251713971,3.5896835464486228
"C[NH+](CCN1CCCC1=O)C[C@](C)(O)c1ccccc1C(F)(F)F
",1.05,0.820622544463,4.1342248371521535
"O=C1/C(=C\c2ccccc2C(F)(F)F)SC(=S)N1C1CCCCC1
",5.2393,0.5046517245100001,2.412244285046274
"C[C@H]1CCC[C@H](NC(=O)CSc2nncs2)[C@@H]1C
",2.5711,0.861966868518,3.4003482646632115
"CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
",2.7496,0.77619695067,2.302241246553306
"CC(C)C[C@@H](C)CC(=O)N1CCN(C(=O)C[NH+](C)C)CC1
",-0.126,0.765882938713,3.603221966076803
"COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C3CC3)CC2)cc1
",0.7724,0.842132230263,2.4871207285085766
"CC(C)C[NH2+]Cc1ncoc1-c1ccc(C(C)(C)C)cc1
",3.3585,0.8987451842899999,3.3872672278592244
"COc1ccc(Cn2nnc(-c3ccccc3)n2)cc1
",2.397,0.727552468723,1.7741588201632776
"COc1cc(C)cc(C)c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
",2.97864,0.853395608451,3.0039359621319215
"CCc1cc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)on1
",2.9019,0.860106783388,2.7603328797190194
"C[C@@H](C[NH+]1CCCCC1)NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1
",0.4736,0.704077664174,4.679653410585449
"C[C@H](NC(=O)CCc1nc(-c2ccccn2)no1)c1ccc2c(c1)CCCO2
",3.2666,0.696264290712,2.8168237487902767
"Cn1c(CS(=O)(=O)Cc2ccnc(Cl)c2)nnc1-c1ccccc1
",2.6455,0.6495886626349999,2.4361509035375306
"COc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4[N+](=O)[O-])cc3C2=O)c1
",3.6563,0.374213880671,2.0845243932575706
"COC(=O)/C=c1/sc2n(c1=O)[C@H](C)c1ccccc1N=2
",0.7373,0.739485850533,3.2358001849921156
"C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2c[nH]c3ccccc23)C1=O
",3.096,0.529859796077,2.792655585996222
"CCc1cccc(C(=O)N2CCOc3ccccc32)c1O
",2.9938,0.912007497279,2.125416697355247
"Cc1cnc2c(c1)nc(CCCl)n2-c1ccsc1
",3.57172,0.668668042807,2.785712171554046
"CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1
",1.9632,0.781212526028,1.9937666960507572
"CCn1cc(S(=O)(=O)[N-]c2ncc(Cc3ccc(C)c(F)c3)s2)cn1
",3.79192,0.632915525914,3.3698936537590587
"CN(CC[NH+](C)C)Cc1ccc([N+](=O)[O-])c(NN)c1
",-0.5433,0.365098579337,3.4384724729362817
"Cc1ccc(Cn2c(=O)c3cccnc3n(Cc3ccccc3Cl)c2=O)cc1
",3.61662,0.519952990314,2.0536456215857406
"CC[n+]1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)csc1Nc1cc(Cl)cc(Cl)c1
",7.8105,0.285040869906,2.956856938721097
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",3.00332,0.8609230421690001,2.4058810387610983
"O=C(NC1CCCCC1)c1cccnc1Nc1ccccc1F
",4.0268,0.863713803347,1.9348807603446725
"COc1ccc([C@H](C(=O)[O-])c2ccc([O-])nn2)cc1
",-0.5594,0.7584149302140001,3.6274248736601313
"Cc1nn(CCC(=O)N2CCOC[C@H]2C2CC2)c(C)c1[N+](=O)[O-]
",1.43564,0.610239354239,3.120231854882204
"NC(=O)c1cn[nH]c1NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.2734,0.7700606334479999,4.338074258564819
"CCn1ncc(C(=O)NC[C@H](C)Oc2ccccc2)c1C(F)(F)F
",3.1191,0.866820944481,2.764926784000286
"O=C(Nc1nncs1)NC1CCN(C(=O)c2ccco2)CC1
",1.5574,0.901429436386,2.3882086937252183
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)NCc1ccc[nH+]c1N1CCOCC1
",0.7509999999999999,0.7647914643639999,3.8880044564049454
"COc1ccc(Sc2ccccc2C[NH+](C)C)cc1OC
",2.4995,0.8855812107269999,2.868250139336993
"O=C(Nc1nc2ccc(F)cc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
",4.1986,0.430229532591,2.1578468695030786
"C[C@@H]1CN(S(=O)(=O)NCc2ccc(C#N)cc2)C[C@@H](C)O1
",1.00188,0.912013811082,3.042322121662048
"CCOc1ccc(-c2nc(NCc3cccc(OC)c3O)sc2C)cc1
",4.84352,0.5955950002179999,2.1601396765738468
"CCO[C@@H]1C[C@H]([NH3+])[C@@H]1[NH+](C)C
",-2.0812,0.518890661316,6.198168281849473
"C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C(=O)NCc4ccco4)CCC5)no3)ccc2O1
",4.9905,0.378656613001,3.1556144187765587
"S=C(NC[C@H]1CCCO1)Nc1ccc(Oc2ccccc2)cc1
",3.9443,0.7861625025419999,2.32020483484342
"C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1F)c1cccc(N2CCCC2)c1
",3.8251,0.6316180197919999,2.500698629929909
"COc1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1
",2.6615,0.665956208245,3.0416208149654502
"CCN(CC)C(=O)c1ccc(NC(=O)C(=O)NC(C)C)cc1Cl
",2.2851,0.809237022845,2.0712671374126743
"C=CCNC(=O)[C@@H](C)Nc1ccc(OC2CCOCC2)c(C)c1
",2.65542,0.756147815631,2.8392698261417126
"CCc1nn(C)c(CC)c1CN1CCO[C@@H](c2cccc(O)c2)C1
",2.824,0.910139072047,3.116759404321142
"C[C@@H]1CCC[C@](CCSc2ccccc2)(C(=O)[O-])C1
",3.1152,0.7663515277259999,3.5141322192902034
"COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1
",4.182919999999998,0.519152718402,4.1947950742097095
"N#C[C@@]1(Cc2ccc(O)cc2)CCOc2ccccc21
",3.17878,0.893849602359,2.9534406169739267
"CN(CCOCC1CC1)c1cncc(Cl)n1
",1.9928,0.718087362687,2.6945484753483324
"CSc1cccc(NC(=O)[C@@H](C)[NH+](C)C[C@@H]2CCCO2)c1
",1.4292,0.78940103812,4.065755629285229
"COc1ccc([C@@H]2CCCCCN2C(=O)Nc2cccnc2C)cc1
",4.54782,0.853252108909,2.490461999403692
"CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCc2ccccc21
",2.7179,0.8683975214399999,2.5906729449984045
"C=C1C(=O)O[C@H]2C[C@H](C)C(CCC(C)=O)=CC[C@@H]12
",2.8097,0.435163194469,4.116580437532359
"CCCCCSc1nncn1-c1cccc(NC(C)=O)c1
",3.508,0.613690651565,2.1603666973552467
"Brc1ccc2c(c1)NCCC[NH+]2C1CC1
",1.9435,0.799981205886,4.618006493837767
"Cc1cccc(C(=O)N2CCc3[nH]cnc3C23CCCC3)c1
",3.18592,0.865283667202,3.1555218607984235
"C1=NN=C(c2ccc(-c3ccccc3)cc2)[C@H]1C[NH2+]CCC1=CN=NC1
",3.0615,0.741649627457,4.314230193519114
"COc1ccc([C@H]2CC[NH+](CC(=O)NC(=O)NC(C)(C)C)C2)cc1
",0.6917,0.772002665583,4.0028909049305295
"CC(=O)Nc1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
",5.5115,0.580731402728,2.8345207396933323
"C[C@H](O)CN(C)C(=O)NCc1ccc(Sc2ccccc2)cc1
",3.36,0.837659888178,2.5436501811713
"COc1ccc(F)c(NC(=O)NC[C@@H](O)c2ccc(F)cc2)c1
",2.8285,0.7871701721109999,2.3322471708162684
"CC[C@@H](C)CSc1cc(N)ccc1Cl
",4.0604,0.599759739513,2.795372320579109
"Cc1cc(C)c(S(=O)(=O)N(C)CCS(C)(=O)=O)c(C)c1
",1.27696,0.8288422828030001,2.3346352524050107
"O=C(c1c([O-])on[n+]1-c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
",0.4461,0.616119559971,4.657733070553009
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",1.41042,0.6845515278190001,2.4883350197177734
"COC(=O)c1ccc(C(=O)NNc2cccc(F)c2F)cc1
",2.5083,0.671734944605,1.9027296623569967
"CC(C)CC[C@](C)(O)CNC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.7261,0.66430049484,3.6671050767127764
"Cc1nnc2n1CCC[C@H]2NC(=O)Cc1ccc(OCC#N)cc1
",1.6827,0.909939222056,2.9421793531702463
"Cc1nc(N[C@H](C)c2ccc3c(c2)OCCCO3)c2c([nH+]1)CC[NH2+]CC2
",1.20052,0.8772887907790001,4.524977297225125
"CC(C)C[C@@H]1COCCN1CC(=O)Nc1ccnn1Cc1cccs1
",2.6783,0.819307947325,3.096815845557539
"CCc1nc(C)ncc1C(=O)NC[C@@H](C)Oc1ccccc1F
",2.68382,0.885780563853,2.7670250554316542
"CC[C@@H]1COCCN1[C@@H]1CC[C@]([NH2+]C(C)C)(C(=O)[O-])C1
",-0.8898,0.7452624928589999,4.956232986181204
"C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc2ccccc2c1
",3.90058,0.831799593373,3.2688646311189267
"Cc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)c(Cl)n1
",2.95172,0.661451480049,2.003325374841232
"Cc1ccc(-c2nc(C(=O)OCc3cnn(C)c3)cs2)c(C)c1
",3.51744,0.672283079227,2.3171409564057868
"c1cncc(-c2c[nH]c([C@@H]3COCCN3C3CCC3)[nH+]2)c1
",1.8166,0.942036942602,4.031456865048798
"COc1ccc(C(=O)NCC(=O)Nc2ccccc2Oc2ccc(C)cc2)cc1
",4.16442,0.610318426446,1.7399388788891592
"COCC[C@H](CO)c1cccc(F)c1
",1.9381,0.787545481338,2.5502333607535093
"O=C1N=NC=C(N/N=C\c2cccs2)[C@@H]1Cl
",2.1128,0.512019780845,4.056447532889764
"CCC(CC)[C@H]1CC[NH+](Cc2ccc(CO)o2)C1
",1.6129,0.814073605746,4.837343498137692
"C[C@H](Cn1cc[nH+]c1)NC(=O)NCCc1csc(N2CCCC2)n1
",1.2893,0.799792889428,3.841809061722565
"N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)Cc4cccs4)c3)C2=O)cc1
",4.63328,0.591833080781,2.3312267805254745
"CCO[C@@H]1C[C@H](N(C)C(=O)c2cccc[n+]2[O-])C12CCCCC2
",2.5199,0.632074691664,4.371050261670714
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",2.7325,0.87167429487,3.2173343975937385
"COc1cccc([C@@H]2CC(O)=Nc3c2cnn3C)c1OCc1ccccc1F
",4.2704,0.687388869666,3.2288085001974065
"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)CN1C(=O)CNC1=O
",1.504,0.8752324561579999,2.959114478508578
"COc1cc(C(=O)/N=C2/N=[NH+][C@H](c3ccc(C(C)(C)C)cc3)S2)cc(OC)c1OC
",3.4845,0.770867086223,3.669000458615845
"CN1CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2C1=O
",4.2549,0.806079449193,2.4022190831242014
"O=C(Nc1nonc1-c1ccc(Cl)cc1)[C@H]1COc2ccccc2O1
",3.1685,0.763424198788,2.754620482016969
"COC(=O)[C@H]1OC2(O[C@H]1C(=O)OC)c1ccccc1-c1ccccc12
",1.9981,0.7829405874690001,3.773346900304809
"C[C@@H](C[NH3+])c1nc([O-])c(-c2ccccc2)c(=O)[nH]1
",-0.1441,0.811901951648,3.821016035372813
"C[C@H]1CN(CC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c2ccccc2NC1=O
",3.0221,0.877114352546,3.52873080261992
"Cc1ccc(CNC(=O)NCc2ccc(C)cc2OC[C@@H]2CCOC2)cc1
",3.71814,0.760940854185,2.5841237073135925
"CC[C@H]1CCCC[C@H]1NC(=O)N(C)CCOCC1CC1
",3.0232,0.7213588016339999,3.16877269753075
"O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
",-2.5112,0.449339707783,5.525670026428283
"CS(=O)(=O)N1CCC(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2)CC1
",-0.8773,0.660045448139,3.58696923245898
"N#Cc1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)cc1
",2.39128,0.802390351056,2.052110616802141
"Cc1ccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)NCc2ccccn2)cc1C
",2.94734,0.469480249925,3.1240995959239903
"Cn1nc(NC(=O)c2ccc(C(F)(F)F)cc2)c2c1NC(=O)C[C@H]2c1ccco1
",3.7583,0.6754118879600001,3.2775526078252
"COc1ccc(OC)c([C@@H](O)C[NH+]2CCn3c(nnc3C3CC3)C2)c1
",0.3048,0.806322195407,4.215561272505709
"CCN1C(=O)/C(=C/c2ccc(SC)cc2)NC1=S
",2.486,0.5224200303850001,2.438328041376531
"C[C@H]([C@H]1CCC[NH2+]C1)[NH+]1CC2(CCCC2)C1
",-0.1928,0.669840245033,6.0973819792240125
"[O-]C1(c2cccc(Cl)c2)CCC1
",2.0795,0.65357213877,2.7910100928763697
"CCCCCOCC(=O)Nc1cccc(N)c1C
",2.7225200000000003,0.574605889033,1.897848964453452
"C[C@@H](O)C[NH2+]CCc1ccccc1
",0.1733,0.638724436557,3.6334658978512615
"CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCOC)cc1
",4.0367,0.587687669579,2.714803452102874
"COc1cc(CNC(=O)NCc2ccc(C)cc2C)ccn1
",2.70644,0.887925867436,2.027251396888989
"O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC(=S)N1c1ccccc1
",5.7187,0.196239266042,2.31686943470363
"Cc1cc(C(=O)C[C@H](C)CC(=O)[O-])ccc1F
",1.48302,0.7358929057800001,3.0509327296829913
"CNC(=O)[C@@H](C)CN(C)C(=O)[C@H](Cc1ccc(F)cc1)n1nnnc1C
",0.74492,0.79763235951,3.3694123318598996
"O=C(COc1ccc2cc(Br)ccc2c1)NC1CCCCC1
",4.43,0.836401089228,1.8819046071867584
"CC(C)(NC(=O)Cn1ccnc1)c1cccc(Cl)c1
",2.588,0.931307040545,2.355010627123935
"CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cccc(C[NH+](C)C)c2)C1
",0.1096,0.668253294662,4.6326925435903785
"CCN(C[C@H]1CCCO1)c1nc(OC)nc(N2CCCCCC2)n1
",2.2659,0.791551814871,3.025799830953332
"CCC[C@@H](O)c1ccn(CC(=O)Nc2ccc(Cl)cc2)c1
",3.6137,0.8344329548720001,2.706453601390642
"Cl[C@@H](CC[C@H]1CCOC2(CCOCC2)C1)c1ccccc1
",4.7225,0.715975586091,3.826304160665602
"Nc1c(Nc2ccc(Cl)cn2)ncnc1N1CCN(c2ccccc2)CC1
",3.1774,0.707265607086,2.237274355216794
"CC(C)c1csc(NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)n1
",3.0587,0.8924737633670001,2.4108989348740604
"CCOC(=O)C1(C)CCN(C(=O)C(CC)CC)CC1
",2.6144,0.718602021845,2.449216364338998
"Nn1c(SCC(=O)N/N=C/c2ccccc2F)nnc1-c1ccccc1
",2.0404,0.300853815106,2.20348672023289
"O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C[C@H]1CCCO1
",4.9195,0.392855322183,2.823175667167572
"COC[C@H](NC(=O)[C@H](C)Oc1cccc(Br)c1)C(N)=O
",0.8329,0.7782089370499999,2.8454965070545586
"COc1ccccc1C(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1
",1.0221,0.7252978931309999,2.2134130996652672
"Cc1nc(CNC(=O)C(=O)Nc2ccc(SC(C)(C)C)cc2)no1
",2.52352,0.6498349458389999,2.4830321046893196
"CCNc1ncccc1C(=O)N(C)[C@@H](C)Cc1cccs1
",3.2781,0.8755225446449999,2.8370087513254525
"Cc1occc1C[NH+](C)Cc1c(Cl)nc2sccn12
",2.16552,0.8032881328479999,4.303982783674645
"CO[C@H](C)c1nc(C)c(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)s1
",4.0365199999999986,0.692353282159,3.2123826282430463
"Cc1cc(O[C@@H](C)C(=O)Oc2cccc(-n3cnnn3)c2)ccc1Cl
",2.99702,0.5097122649679999,2.7424596158717325
"CCS(=O)(=O)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
",0.9386,0.825029857835,2.2466194932535544
"CC(C)C1CCN(c2ccc3nnnn3n2)CC1
",1.3917,0.809581854652,2.623829331317358
"Cc1nn(C)c2ncc(C(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)cc12
",0.07212,0.86644704186,4.0305157123975865
"Cc1ccccc1-c1nnc(S[C@H](C(=O)NC(C)(C)C)C(C)C)n1C
",3.82192,0.79811140102,2.8538427112291807
"C=CCCCOCc1csc(C(=O)NN)n1
",1.2294,0.25031077522,2.7427792445791006
"Cc1nn(CC(=O)N2CCN(Cc3cccnc3)CC2)c(C)c1Cl
",1.89274,0.852473739832,2.1703861976551764
"COc1ccc(C[C@@H]([NH3+])c2ccc3c(c2)C[C@H](C)O3)cc1
",2.5443,0.935820525241,3.3041276654286245
"O=C1CC[C@@H](c2nc3ccccc3[nH]2)N1Cc1csc(-c2ccccc2)n1
",4.5501,0.544883675971,2.819234417372765
"Cc1ccc(Cl)cc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1
",4.42852,0.5910507430699999,1.8976570806661428
"O=C(c1nccc2ccccc12)N1CCC2(CC1)Cc1ccccc1C2=O
",3.8962,0.642670936363,2.8051168613844504
"Cc1ccc2oc(C(=O)C3=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3F)cc2c1
",1.40542,0.615975976097,3.9014112467936712
"NC(=O)c1ccc(/C=C/C(=O)NCc2ccccc2-n2ccnc2)cc1
",2.3008,0.672277073255,2.221111951002122
"CC1(C)CC([C@H]2CCOC3(CCSCC3)C2)=C[C@H](O)C1
",3.7861,0.7242435898980001,4.766187567177697
"Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl
",3.09494,0.678128034822,1.952571284083344
"O[C@@H](C[NH+]1CCC2(CC1)OCCO2)c1ccc(F)c(F)c1
",0.42,0.8683430756,4.646226685347808
"COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc(OC)c1
",4.5663,0.52088771596,2.0234160204223226
"CCOc1ccccc1N1C[C@H](C(=O)N2CCC(C)(C)C2)CC1=O
",2.6967,0.8489939980560001,2.7292635442549567
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC(=O)[C@H]12
",3.5282,0.7259146658600001,4.335176458259381
"COc1cc(-c2noc(-c3sc(CC(C)C)nc3C)n2)ccn1
",3.77062,0.687740690942,2.6187336191276795
"NC1=[NH+]C[C@H]([C@H]2CCCOC2)N1c1cccc(F)c1
",-0.1638,0.8050704105869999,4.094504387122372
"O=C(c1ccc(F)c(Cl)c1)N1CCCC[C@H]1CCN1CCOCC1
",3.1961,0.8197291364329999,2.5827492528357983
"Cc1ccccc1-n1cc(C(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)cn1
",0.04602,0.80286732152,3.3917725205424745
"O=C(Nc1ccc2nc(C3CC3)oc2c1)N1CCC(c2ccccc2)CC1
",5.1167,0.6766808285089999,2.207413985207058
"O=C(CCNC(=O)C1CCCCC1)Nc1cccc(N2CCCNC2=O)c1
",2.6314,0.7145557829889999,2.17419874290311
"CC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)c2cc(C)oc2C)cc1
",2.91494,0.661286867596,2.5704246323058264
"CCc1ccccc1NC(=O)CCn1cc([C@@H]2CCC[NH2+]C2)nn1
",1.3101,0.8487415946719999,3.645061149634652
"C[C@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cc(Cl)ccc1Cl
",4.4926,0.663473211297,3.2476499066886197
"Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21
",1.3412,0.62232856665,2.443634050088244
"CC(=O)c1c(F)cccc1NCCc1ccccc1[N+](=O)[O-]
",3.5911,0.490077652715,2.111575059582723
"CCN(CC)C(=S)Sc1nc2c(s1)CCc1ccccc1-2
",4.6275,0.573964656786,2.800375158893708
"CN(C)c1cc(N2CCC[C@@H]([NH3+])C2)ncn1
",-0.2467,0.775007744087,3.717337700113844
"COc1cccc([C@@H](CO)NC(=O)CSc2ccc3ccccc3c2)c1
",3.7903,0.605183691539,2.4705725603830193
"COCc1cc(NC(=O)NCC[NH+]2CCc3ccccc3C2)ncn1
",0.3857,0.724793389567,3.901918479909488
"N/C(=N/O)c1c(F)cccc1N1CC[C@H](O)C1
",0.4912,0.309635244414,2.9190737444129433
"CC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1
",2.7717,0.81015947264,2.901389045280421
"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.1473,0.690904871771,2.5691935871740323
"CCn1c(CNC(=O)[C@@H](C)c2ccc(OC)cc2)n[nH]c1=S
",2.38909,0.802129293941,2.7335449653066206
"CCN(CC)C(=O)Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
",3.4833,0.4023966980300001,2.8933669181789767
"Cc1nc(-c2ccco2)nc2sc(C(=O)Nc3ccc4c(c3)OCCCO4)c(C)c12
",4.98174,0.480865131364,2.5322029452050363
"COc1ccccc1-c1noc(C)c1C(=O)N1CCC[C@H](COc2ccccc2F)C1
",4.72892,0.547151598473,2.729198304340251
"CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2O)c1
",3.5977,0.747244966803,2.04568770272871
"CCOC(=O)[C@@]1(NC)CC[C@H](Oc2ccccc2CC)C1
",2.7016,0.8150387338480001,3.2264819157545706
"C/[NH+]=C(\NCc1ccc([N+](=O)[O-])cc1)NCc1ccnn1C
",-0.7259,0.305838248001,3.1053910991222398
"CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O
",3.2393,0.5629709421329999,2.8463449425475065
"C[C@@H]1CC(C)(C)C[C@@](CO)([NH2+]CC(=O)NNC(=O)C2CCC2)C1
",0.0746,0.553439407177,4.301879624421901
"C[C@]1(c2noc(-c3ccc(Cl)c(N)c3)n2)CCCO1
",2.9978,0.846698503311,3.2949597067515684
"C/C(=N/NC(=O)c1c(C)nc2ccccn12)c1ccc(O)cc1O
",2.20792,0.50929011487,2.5124966386628085
"O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cc1nc2ccccc2c2ccccc12
",4.1178,0.384267758244,3.3098440804368887
"CC(C)C[C@H](NC(=O)CN1C(=O)CN(C)C1=O)C(=O)Nc1cc[nH]n1
",-0.2269,0.605141015049,3.350577157774734
"COc1ccc([C@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1OC
",3.17624,0.8340286139659999,2.4580804497614293
"CCC[C@@H](CC(=O)Nc1cn[nH]c1)n1cc[nH+]c1
",1.3953,0.8186957018850001,4.309246011704173
"CCOC(=O)C[C@H]1CCCCN1C(=O)c1cccc(S(C)(=O)=O)c1
",2.0380000000000003,0.760417912295,2.5272659448394474
"C[NH2+][C@@H](Cc1nc2ccccc2s1)C1CCC(C)(C)CC1
",3.617,0.8947918555329999,3.681505152889989
"CC/[NH+]=C(/NCc1cc(CC)no1)N1CCc2ccccc21
",0.8458,0.659182330838,3.2323329725713723
"CCOc1ccccc1-c1cccc(C(=O)N(C)C[C@@H]2CC[NH+](C)C2)c1
",2.3589,0.865790839938,3.6718734720900534
"Cc1cc2c(cc1C)O[C@H](C(=O)Nc1ccccc1N1C(=O)CCC1=O)C2
",2.8990400000000003,0.842977241335,2.8554377372108224
"CC[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(CC#N)cc1
",3.84298,0.854525411619,2.854875357736317
"CC(C)[NH2+]Cc1ccc(OC[C@@H](C)O)cn1
",0.313,0.749353443766,3.864566930883076
"O=S(=O)(Cc1coc(-c2ccccc2)n1)Cc1nc(C2CC2)no1
",2.717,0.673732477317,2.6019458474682797
"Cc1csc(S[C@@H](C)C(=O)NC(=O)NCc2cccs2)n1
",3.01962,0.811384895202,2.8238760264232354
"Cc1cc(F)cc(N[C@H](C#N)c2cc(Br)cs2)c1
",4.6349,0.853068045412,3.1613077276805037
"Cc1cc(C=O)cc(C)c1OCc1c[nH+]cn1C
",1.84754,0.77667831124,3.59421604137653
"CC[C@](C)(NC(=O)c1cc(Cl)c(Cl)[nH]1)C(=O)[O-]
",0.9699,0.8725274375030001,3.689235387025649
"O=C(Cn1c(=O)ccn(Cc2ccccc2Cl)c1=O)Nc1cccc(F)c1
",2.4895,0.729915620704,2.1226595650768854
"CNC(=O)c1ccc(C[NH2+][C@@H](C)c2cccc(Br)c2)cc1
",2.6333,0.8546021440870001,3.25780510073875
"c1nc(NCCc2nc(C3CC3)no2)cc(C2CC2)n1
",2.269,0.869881732811,2.687631710510802
"C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)cc2F)CCO1
",1.1506,0.797024347838,2.6388211040730347
"CC[C@H]([NH2+]C1CCN(Cc2ccccn2)CC1)c1ccccc1
",2.7607,0.8847839354539999,3.4081867352959074
"CCn1ccc2ccc(C[NH+]3CCCN(C(=O)COC)CC3)cc21
",0.9248,0.8988026141050001,3.9400576140398114
"C[NH2+][C@H](c1ccn(C[C@@H]2CCCO2)c1)C1CC1
",1.3114,0.8286365117389999,4.415528036570136
"O=[N+]([O-])c1ccccc1/C=C/C=N\n1c([S-])nnc1-c1ccc(Cl)cc1
",3.9598,0.27754079149300004,3.049281672415844
"C[S@](=O)CCNC(=O)Nc1c(F)cccc1Br
",2.0882,0.8950724220280001,2.9506281811880086
"CCCCC(=O)c1cc(C)cc(F)c1
",3.50702,0.655008967859,1.8726486018864692
"C[C@@H](OC[C@@H]1CCCO1)C(=O)[C@@H](C#N)c1nc2ccccc2s1
",3.05668,0.804308438892,3.5562424183090537
"CC(C)[C@@H](CNC(=O)Nc1cccc(Cl)c1N(C)C)N1CCOCC1
",2.8843,0.803798803184,2.8635924341863017
"Cc1ccccc1-n1cnnc1SCc1cc(=O)oc2c(C)c(C)ccc12
",4.59126,0.367448473407,2.417987899899959
"COc1cc(C(C)=O)ccc1OC(=O)[C@@H]1CCCO1
",1.9822,0.475016622781,2.508412682078127
"COCCN1CCN(C(=O)c2cc(Cc3ccccc3)ccc2O)CC1=O
",1.9138,0.850748705707,2.1843313564434155
"CC(C)C(=O)Nc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1
",4.4548,0.570885071165,1.9715488879061027
"C[C@H]1CCC[C@@H]1n1c(SCC(=O)[O-])nc2cnccc21
",1.6344,0.807254076,3.6796261966631962
"C=CCc1ccccc1OC(=O)c1cc(N2CCNC2=O)c(F)cc1F
",3.4421,0.495403817769,2.566684283984209
"C[S@](=O)c1ccc(CNC(=O)CN2CCCCCC2=O)cc1
",1.4428,0.900977230261,2.6811596787264644
"CC(C)NC(=O)CN1CCN(C(=O)N[C@@H](C)Cc2ccc(O)cc2)CC1
",1.175,0.7181597604719999,2.5360806373060956
"CC(C)NC(=O)Cc1ccc(NC(=O)C2=CCCCO2)cc1
",2.3865,0.8777457700319999,2.2743650445316703
"O=C(CSC1=[NH+][C@@H](C(F)(F)F)C[C@@H](c2ccco2)N1)NCc1ccc(F)cc1
",1.8702,0.655624178701,4.024398610107024
"O=C([O-])c1cc(Cl)ccc1N1C(=O)CC2(CCCC2)C1=O
",1.5272,0.7836092564139999,3.2954657894947648
"CC(C)[C@H](CNC(=O)N1CCC(CC[NH+](C)C)CC1)N1CCOCC1
",0.2994,0.7066936945300001,3.6792206807223744
"C[C@H](CCC(C)(C)C)NS(=O)(=O)N1CCCCC1
",2.5215,0.8373315697229999,2.8539069584497363
"CCS[C@@H]1CC[C@@H](NC(=O)N(C)Cc2cc(C)on2)C1
",2.79862,0.901980034675,3.5146298403878933
"Cc1ccc(-c2nnc([S@](=O)CC(=O)N3[C@@H](C)CCC[C@H]3C)n2C)cc1
",2.68762,0.821607222351,3.6809067851485313
"CCCc1nnc(NC[C@@H](c2ccccc2)[NH+]2CCCCC2)o1
",2.2441,0.8246082471539999,4.045380626698623
"Cn1cc(-c2ccncc2)cc1C(=O)N1CC[NH+](C2CCCCC2)CC1
",1.7605,0.920480372175,3.5503705825810705
"COC(=O)C1(NC(=O)CCC(F)(F)F)CCSCC1
",1.8839,0.810487220751,2.8534344638865083
"COc1cc2c(cc1OC)CN(C(=O)c1nnn(-c3ncc(C)s3)c1C)CC2
",2.55634,0.669230723065,2.6408947890638323
"C[C@H]1CN(C)CCN1C(=O)C(C)(C)c1ccc2c(c1)OCCO2
",1.8979,0.8402385358519999,2.955843324662423
"COc1ccc(NC(=O)NCc2cc[nH+]c(N3CCCC3)c2)cn1
",1.8262,0.883250520609,3.098640496297711
"Cc1cc(O[C@@H](C)C(=O)NN)ccc1Cl
",1.40562,0.472002041644,2.431716189723275
"O=[S@@](CCSc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1
",3.648,0.625641023373,3.113234743687657
"C[C@H]1OCC[C@@H]1C(=O)Nc1cccc(C#CCCO)n1
",1.179,0.8219931285619999,3.602437532695585
"C[C@H]1C[C@H]1NC(=O)c1cnc(Cc2ccc(F)cc2)s1
",3.0112,0.930236639042,2.97538148873954
"CCN(C[C@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1ccc(C)cc1
",-0.20558,0.875456666635,3.6735926622396935
"Cc1ccc(-n2nc(N3CCC[C@H](C(=O)Nc4ccc(F)cc4F)C3)ccc2=O)cc1Cl
",4.32762,0.605380058575,2.7969740440845268
"Cc1ccc(OCCN(C)S(=O)(=O)c2ccccc2)cc1
",2.69452,0.820541657955,1.6964571797542032
"CSC[C@H](C)NC(=O)N1CC[C@@H]([N+]2=CCCC2)C1
",1.3989,0.79208230345,4.4242720049250215
"CCCCCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1
",3.7802,0.387977050066,3.050817513806293
"Cc1c(Cl)c(CN2CC[NH+](C)CC2)nc2ccccc12
",1.52692,0.913834517143,3.4044712609784824
"CC[NH2+]C[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccccc1F
",4.0421,0.7946327165279999,3.3552303940894683
"C[C@H](Nc1ccc2c(c1)oc(=O)n2C)C(=O)NC(=O)NC1CC1
",0.9201,0.788824868477,2.8318516351019842
"CC[C@@H](COC)Nc1cccc(F)c1C(N)=S
",2.2968,0.7680139777509999,2.8227439002515538
"O=C1N=C(O)C(/C=N/CCc2ccc(F)cc2)C(=O)N1CCC1=CCCCC1
",3.8644,0.553097747266,3.5467179232743287
"CC(=O)NCC(=O)N1CCC[C@@H]1c1ccc(F)cc1
",1.6253,0.909394594142,2.3703299534859656
"C[C@@H]1C[C@H](NC(=O)c2cccc(CS(C)(=O)=O)c2)CN1c1ccccc1
",2.6284,0.8733668311380001,2.8950970644917287
"CCC1(CC)CCN(C(=O)[C@H]2CCC[NH+](C3CCN(Cc4ccncc4)CC3)C2)C1
",2.3796,0.778988328344,4.295205849617934
"CCCNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1CSc1nc(C)cc(C)n1
",4.06806,0.432343318886,2.5311196223759254
"C[C@H]([NH2+][C@H]1CSCC(C)(C)C1)c1ccc2[nH]c(=O)[nH]c2c1
",2.0123,0.816043010202,4.584590129574648
"CCc1noc(CC)c1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1
",1.0353,0.8887950037819999,3.5258260435782485
"CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N(C)C)c(Br)c1
",3.3381,0.642562765858,2.9232935770513264
"Cc1cccc(NC(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3)C2)c1
",3.43412,0.7376698234990001,2.351809760881167
"Fc1cccc2c1SCC[C@H]2[NH2+]Cc1cc[nH]c1
",2.4543,0.875324957985,4.285118787187035
"Cc1cc(NCc2ccco2)cc(C(=O)[O-])c1N
",1.14582,0.798164308275,2.6981178875303757
"CNS(=O)(=O)c1ccccc1N1CCN(Cc2nnc(C(C)C)o2)CC1
",1.4233,0.8198403331790001,2.4065942945216183
"N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2N2CCCC2=O)c1
",2.49038,0.647560467458,2.5453658623954944
"C[C@@H]1CN(c2ccc(NC(=O)C[NH+]3CCSC(C)(C)C3)cc2)C[C@@H](C)O1
",1.649,0.8434009256370001,4.402642164495211
"C[C@@H]([NH2+]C[C@H]1CCCn2cc[nH+]c21)C(=O)NCCc1cccs1
",0.5519,0.7779214758030001,4.871162773194169
"Cc1cccc(CN2CCN(CC(=O)N3CCc4ccccc43)C(=O)C2=O)c1
",1.75512,0.768776310011,2.2607044677395858
"Cc1cccc([C@@H](N[C@@H]2CCOc3ccc(C)c(C)c32)c2ccccn2)c1
",5.20966,0.669119391695,3.25047018434927
"Cc1cccc2c(=O)n(CC(=O)NCC[NH+]3CCC(C)CC3)cnc12
",0.13592,0.832467652481,3.405992081247065
"C[C@@H]1CN(C(=O)c2cccc(F)c2)c2ccccc2O1
",3.2534,0.783536930219,2.426758137565857
"COC(=O)c1sc(NC(=O)[C@H]2C[C@@H]2c2ccccc2Cl)nc1C
",3.63372,0.8325014434870001,2.9124538179702903
"CCn1c(N)c(N(C)Cc2nc3c(s2)C[C@@H](C)CC3)c(=O)[nH]c1=O
",1.3564,0.877916001972,3.314056853930356
"Cc1cc(/C=N\NC(=O)Cc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc2c(c1)OCO2
",4.53444,0.445024195355,2.474789434703629
"CNC(=O)c1cccc(OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c1
",2.4062,0.61636207821,2.333549868075327
"CSc1nc2nc(C)c(CCC(=O)Nc3cccc(Cl)c3)c(C)n2n1
",3.68774,0.669486993879,2.3461090383744434
"COc1ccc([C@H]2NC(=O)C(C#N)=C([S-])N2c2cc(C)ccc2C)cc1OC
",3.23772,0.79008654282,3.3459591670305735
"CC(C)C[NH+]1CCC(NC(=O)N2CCS(=O)(=O)[C@H](C)[C@H]2C)CC1
",-0.0933,0.7730635009479999,4.995652329136543
"Cc1cc(-c2csc(NC(=O)C[C@H]3CCCO3)n2)c(C)o1
",3.52754,0.916463350774,2.8615359221207597
"CO/N=C/c1ccc(C(=O)NCc2cccc(OC(C)C)c2)cc1
",3.3841,0.6143869842140001,2.0458278266144525
"Cc1ccc(NC(=O)OC(C)(C)C)cc1NC(=O)NCC(C)(C)c1ccncc1
",4.83632,0.642720864637,2.330336197081108
"O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc([N+](=O)[O-])cc1Br
",3.1765,0.598840882113,2.2814507769343924
"Cc1cc(Cl)c([N+](=O)[O-])cc1OC(=O)CCOC1CCOCC1
",3.04772,0.337324804211,2.538245061435374
"COC(=O)N1CCC[C@H](NC(=O)C[C@H](C)C(C)C)C1
",2.0156,0.8541024798810001,2.9904023550368084
"Cn1c(CNc2ccccc2Br)nnc1-c1ccccc1
",3.8567,0.757450583275,1.9876484123615532
"CC(C)C[C@]1(C)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)C1=O
",2.5242,0.791826778248,3.422878113801314
"COc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2noc3c2C[C@H](C)CC3)cc1
",3.8011,0.6909650677979999,3.3811098283977765
"Cc1ccc(OCc2ccc(C(N)=O)cc2N)cc1
",2.25512,0.8252577073999999,1.7809255763256786
"C=CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1
",3.6112,0.663856947049,2.673667668773973
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1S(=O)(=O)c1csc(C[NH3+])c1
",-0.6798,0.804055335606,5.420127728372581
"CCN(Cc1cccc(F)c1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
",3.5245,0.429974936671,2.453792156170005
"O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccccc1F
",4.9182,0.395646131832,2.3629107046537547
"COc1cc(C)ccc1NC(=O)N(C)[C@H](C)CC#N
",2.7695,0.90071908097,2.6686705664800763
"C[C@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)Oc1ccccc1
",3.2276,0.7862862893729999,2.465944098844558
"CC(=O)Nc1cccc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
",4.1841,0.59920808603,2.112673181878
"CSc1nc(C2CC2)nc(C)c1C(=O)N[C@@H](C)c1cn(C)nc1C
",2.91724,0.660447276226,3.1538206086371874
"Cc1ccc(C(=O)Nc2cc3c(cc2S(=O)(=O)c2ccccc2)n(C)c(=O)c(=O)n3C)cc1
",2.63072,0.466874355584,2.360983902540976
"CN1C(=O)C[C@H](NC(=O)/C=C/C2CC2)[C@H]1c1ccc(Cl)cc1
",2.6942,0.863991702736,3.4351674147935523
"CCNC(=O)CS(=O)(=O)c1ncc[n-]1
",-1.0514,0.728813467122,3.9561376707123808
"COc1ccc(-n2ccc(CNC(=O)c3cc(-c4csc(C)n4)c[nH]3)n2)cc1
",3.57092,0.511659255095,2.4989972882524083
"NC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)C1
",1.7079,0.755188488071,2.6145652797763024
"CC(C)COC(=O)N1CCC[NH+](Cc2ccn(C)c2)CC1
",0.9083,0.909812242982,4.219458034245922
"COc1ccc([N+](=O)[O-])cc1OC(=O)[C@@H]1Cc2cc(C)c(C)cc2O1
",3.12934,0.361861092432,2.8057195244873054
"Cc1cc[n+](C(=O)c2cnc([C@H]3CCCO3)s2)c(NC2CCCCC2)c1
",4.023619999999998,0.794180496438,3.6476977425692545
"CCC[NH2+]Cc1ccc(CO[C@H]2CCCC[C@@H]2C)nc1
",2.6503,0.775432122006,4.036562996886566
"CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N(Cc2cccs2)C2CC2)C1
",3.7068,0.765497854086,2.9021858796664737
"CCOC(=O)[C@@H]1CCCN(C(=O)N2CCC[C@H](C)C2)C1
",2.1134,0.7317498956399999,2.8396817634648173
"CCc1cccc(NC(=O)CNc2ccc(C)c(N3CCOC3=O)c2)c1
",3.56462,0.81274898183,2.1846174312516027
"COCC[NH+]([C@@H]1CCCC(=O)C1)[C@H](C)C1CC1
",0.8279,0.757145740461,4.887307748229191
"O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCc1ccccc1
",2.5397,0.640237799922,2.129909857448551
"O=C(NC1CCCCC1)c1cc(-c2ccncc2)nc2ccccc12
",4.3593,0.7429889692120001,1.9546930241184304
"CC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2cccs2)=NN1c1ccccc1
",5.1320000000000014,0.3970541997730001,2.869859088217781
"Cc1noc(C)c1CCC(=O)Nc1ccc(F)c(F)c1F
",3.28004,0.866420281543,2.184767507071845
"C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
",3.6133,0.447127759769,2.753673380856597
"C[C@@H]1Oc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2NC1=O
",3.5569,0.850081915984,2.62252679115225
"CCN1CC2(CCC1=O)CC[NH+](Cc1ccc(Cl)c(F)c1)CC2
",2.2865,0.8992319771520001,4.1756792935973355
"CC1CC[NH+](Cc2ccc(NC(=O)C[C@H](O)c3cccc(F)c3)cc2)CC1
",2.7027,0.728049844078,3.6313445172728662
"C[C@H](COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
",3.2017,0.559748301604,3.5823883340785962
"C[C@H](C(=O)NCCc1cccs1)N1CCN(C(=O)C2CC2)CC1
",1.3495,0.8630583417000001,2.5382800036565065
"O=C(Cn1ncc(=O)c2ccccc21)NC[C@H](O)c1ccc(F)c(F)c1
",1.5245,0.730397567218,2.7181534244504584
"CC(C)CN1C(=O)C2(CCCC2)N[C@]12C(=O)Nc1ccccc12
",2.1921,0.8823063839030001,4.07167937409675
"Cc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CC[NH+](C)CC3)SC2=S)cc1
",1.60992,0.5189077301789999,3.4937018780203983
"COCCOC(=O)/C(C#N)=C\c1cnn(C)c1
",0.51668,0.327970439927,2.5864387585999684
"Cc1cccc(N)c1-c1nc2cccc(C)c2o1
",3.69384,0.639437321553,2.2326733445439526
"O=C(Cn1cnc2cc(F)ccc2c1=O)N(Cc1ccco1)C1=CCCCC1
",3.6153,0.659723086148,2.6295442967994145
"COc1ccccc1[C@H](C)NC(=O)c1ccc(=O)[nH]c1
",1.8745,0.897929710882,2.382827657519586
"O=C(CCc1ccccc1)N1CCc2nc([C@@H]3CCCC[NH2+]3)ncc2C1
",1.7825,0.919898751996,3.6025763166267755
"COc1ccc([C@H]2CC(=O)c3cnc4c(c3C2)c(=O)[nH]c(=O)n4Cc2ccc3c(c2)OCCCO3)cc1
",3.2157,0.451799873843,3.162653574129997
"CO[C@@H](C(=O)NC[C@@H](c1ccc(Cl)cc1)n1cccn1)c1ccccc1
",3.6298,0.673586580899,2.9975136883062703
"Cc1ccn(-c2ccc(NCc3ccc(N4CCC(C)CC4)[nH+]c3)nn2)n1
",2.63322,0.7508930576330001,3.4231974321398715
"C=CC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1
",0.9814,0.7082510843359999,4.252826655325159
"CC1=C([N+](=O)[O-])[C@H](N)C(=O)N=N1
",-0.1857,0.448019612705,4.117335451185756
"O=C([O-])CCC(=O)Nc1ncccn1
",-1.0548,0.6930971176880001,2.6706959703075235
"CN(Cc1cccc(C#N)c1)C(=O)c1c[nH]c2cccc(F)c12
",3.45088,0.788271991172,2.290988767056674
"COc1ccccc1-c1noc(CS(=O)(=O)c2nc3ccccc3[n-]2)n1
",2.2245,0.528016794558,3.16726025869443
"CCCc1nn(-c2ccc(OC)cc2)c2sc(C(=O)[O-])cc12
",2.4116,0.7250389483959999,2.685242960164425
"Cc1ccc([C@@H]2[C@H]3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)cc1
",3.61792,0.6920852545180001,3.748987453164727
"Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCCC1CCCCC1
",3.49042,0.843518903892,2.0245224652815264
"CCn1nc(C)c(C[NH+]2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)c1C
",0.74544,0.82869144301,4.512395240539877
"CC[C@H](C#N)OC(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
",3.4547800000000004,0.651386856814,3.0274114601936586
"COCc1ccc([S@@](=O)[C@H](C)C(=O)NCc2ccccc2Cl)cc1
",3.2989,0.804424052112,2.985192428779815
"O=C(/C=C/c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1
",3.1441,0.648477191149,2.8554302548840216
"CC[NH2+][C@@H](c1ccsc1)[C@H]1C[NH+]2CCN1CC2
",-1.0448,0.739640907871,6.514435287218082
"CC[C@@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
",3.1559,0.812059338117,2.4066408388270397
"COc1ccc(OCCCC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1
",2.0835,0.8210645163070001,2.719642116823412
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cccc(-n2cccn2)n1
",2.119,0.681903774312,3.130247973480791
"COC(C)(C)CNC(=O)N1CCO[C@H](c2ccccc2F)C1
",2.3336,0.929574861879,2.9601588366811478
"Cc1ccc(C[NH+]2CC[C@H](CO)C2)c(Br)c1
",1.15462,0.866326758188,4.524537904960171
"CCCNc1cccc(CN2CCc3sccc3C2)[nH+]1
",2.9424,0.908021915152,3.5111588201632764
"Cc1ccc(F)cc1S(=O)(=O)N[C@H](C#N)c1ccccc1F
",2.8164,0.934552851557,2.7521725819522693
"O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccccn1)C2
",2.7774,0.834404174747,3.63530225046774
"Cc1ccc([C@@](C)(O)CNC(=O)NCc2ccnc(-n3ccnc3)c2)o1
",1.87562,0.6299856384100001,3.2945834959339546
"CCNC(=O)COc1ccc(C[NH2+]C(C)C)cc1
",0.6733,0.761615556103,2.8153560413765297
"C[C@H](Cc1cccs1)NC(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",3.1695,0.807646237604,2.9232392267678087
"C[NH+](C)C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1
",-0.4465,0.571582152453,3.4722299331097704
"COc1cccc(Nc2nc(N3C[C@H](C)O[C@H](C)C3)nc3c2cnn3C)c1
",2.7291,0.754774183953,3.1757238230182927
"C#Cc1cc(F)c(NC(=O)[C@@H]2COc3ccc(OC)cc3C2)c(F)c1
",3.1445,0.859394360506,2.9417369444586403
"COc1ccc(Cl)c2c(Cl)c(Cl)cnc12
",4.2036,0.737690476926,2.230963512800164
"Cc1cccnc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
",3.95612,0.7309777883830001,1.9169043758963744
"CCC[NH+]1CCN(c2ncnc3sc(C(=O)N(C)Cc4ccccc4)c(C)c23)CC1
",2.38682,0.660571195896,3.379338433453753
"CCn1nccc1C(=O)Nc1nc2c(OC)cc([N+](=O)[O-])cc2s1
",2.6818,0.558421463023,2.5119717247707296
"CSc1ccccc1C(=O)N[C@H]1CCCc2occc21
",3.8089,0.846173550229,2.8292931368678254
"Cc1nn(C)c2ncc(C(=O)N3CCc4c(F)ccc(F)c4C3)cc12
",2.75342,0.679552766761,2.5441664010118075
"Cc1cc(F)cc(-c2c(-c3ccccc3)ncn2C[C@@H]2CCS(=O)(=O)C2)c1
",4.09932,0.654976366455,2.989165296493644
"CC[C@@H](NC(=O)c1ccoc1)c1c(C)nn(C)c1C
",2.51104,0.918308885582,3.004016215627308
"Cc1ccoc1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl
",3.26332,0.890403889754,2.0537895090263323
"CC(=O)Nc1ccc(C(C)=O)cc1OCc1cccc2ccccc12
",4.5798,0.664712348922,1.8515935980401304
"CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1
",2.7273,0.633856938416,1.9572809174437291
"O=C1C[C@H](c2cc(F)cc(F)c2)c2cnn(-c3ccc(F)cc3)c2N1
",3.7637,0.747372753022,3.0585439062292625
"NC(=O)c1cn(C2CCCCC2)c2nc(C(F)(F)F)cc(-c3cccs3)c12
",5.3877,0.627815812882,2.7211395245910577
"COc1cccc([C@H]2C[NH+]=C(N)N2c2ccc(Br)cc2)c1
",1.4143,0.8921908658069999,3.3600043836592217
"CN(C)c1ccc(CNC(=O)CCCN2C(=O)c3cccnc3Sc3ccccc32)cc1
",4.3556,0.559790199908,2.4016289664762045
"C[C@H]1CN(Cc2cccc(CNCc3nc4c(s3)CCC4)c2)CCO1
",3.1423,0.850104452567,2.8962037873454816
"COc1cc(C)ccc1NC(=O)c1oc(Br)cc1C
",3.91984,0.899810400994,2.1598172867197825
"CC[NH2+][C@@H](C)[C@H]1CCCC[NH+]1[C@@H]1CCO[C@]2(CCOC2)C1
",-0.2663,0.775949017554,6.434246657204291
"CC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(SC(F)F)c2)c1
",4.598,0.535674298529,3.214838674072735
"CC[C@H](C)NC(=O)COc1ccc(C)cc1C
",2.59694,0.849279891992,2.1250512581110854
"CC[C@@H]([NH2+]Cc1cc(C)n(CC)c1C)c1ccc(C)cc1
",3.64796,0.8145103890979999,3.645155179415189
"O=C(NCC1(c2ccccc2)CC1)N1CCO[C@H](c2ccccc2)C1
",3.5013,0.907404357535,2.669430597928457
"COc1ccc([C@H]2[C@@H]3SC(=O)N=C3S[C@@H](C(=O)[O-])[C@H]2C(=O)c2ccc3c(c2)CCCC3)cc1
",3.6559,0.5867867799350001,4.374766125051593
"CC1(C)CCCN(C(=O)c2ccc(C#N)cn2)c2ccccc21
",3.67148,0.785582099238,2.39655184397975
"O=C(c1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
",3.7162,0.786442256246,1.9942664010118063
"O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1nnc(C2CCCCC2)s1
",4.1984,0.591592798886,2.5247649418290994
"Cc1cc(NC(=O)c2ccc(Br)nc2)sc1C(=O)[O-]
",1.82982,0.870401431929,2.864157819264161
"C[C@H](NC(=O)c1csc(C#CCCO)c1)[C@H]1CCCO1
",1.7793,0.838053911716,3.6032998808737218
"CC[NH2+][C@@H]1CCCCC[C@@H]1Cc1[nH+]ccn1C
",0.9139,0.767290852889,5.444269009882539
"COc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=O)CN(C)C(=O)C2CCCC2)cc1
",4.1606,0.65538056418,2.833792454904476
"CC(C)[C@H](NC(=O)NOC1CCCC1)c1ccccc1
",3.5571,0.7885170435780001,2.760994574812821
"CCc1ccc(NC(=O)c2sccc2C)cc1
",3.87122,0.845318459173,1.7178579279944035
"C[C@H](NC(=O)C(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1
",3.8093,0.811419167787,2.2090844356723203
"Cc1cccc(N2CCN(CC(=O)N3CC[C@](C)(O)[C@H](C)C3)CC2)c1
",1.73642,0.913350424584,3.01222352293134
"Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
",3.03704,0.483261435623,2.6554004609421544
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1CC(=O)NOCc1ccccc1
",0.7418,0.82166502775,3.5227363933559745
"CCOC(=O)C[C@H]([NH3+])c1csc2ccccc12
",2.1375,0.848235677314,3.2788542681445296
"COc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc1OC
",3.2777199999999995,0.41062355901,2.506234837577667
"O=C(CCc1cccc(Br)c1)Nc1ccccc1N1CCCC1=O
",4.1472,0.8060044807790001,1.9532234394415229
"CC[C@](C)(C(=O)c1cccc(OC)c1)[NH+](C)C
",1.1911,0.7881629414810001,3.585689652759915
"Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1
",1.88752,0.820994920249,2.6622685604896663
"COc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)Cc2ccn(C)c2)c1
",0.4831,0.706993446644,4.098623886753214
"CCC[NH2+][C@@H](c1c(C)c(C)cc(C)c1C)[C@@H]1CCO[C@@H]1C
",3.35978,0.867166743482,4.62717607806036
"C[C@H](C(=O)Oc1cccc([N+](=O)[O-])c1)n1cccn1
",1.9579,0.365120563834,2.7832196486964165
"CC[C@@H]([NH2+][C@H](CO)c1cnn(C)c1)C(C)C
",0.4515,0.755290404425,4.613874863815271
"C[C@H]1C[C@@H]1[C@H]([NH3+])c1ccc(F)c(Br)c1
",2.5272,0.843511774839,4.0731648980090265
"CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
",3.4348,0.640512462801,2.666781759525336
"O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2nc(-c3ccccc3)no2)CC1
",5.0632,0.589432922696,2.0551076186427557
"O=C([O-])c1ccc(C(=O)[O-])c(Br)c1
",-0.8239,0.710587244118,3.377804003402492
"COc1ccc(C(C)(C)C)cc1NC(=O)NC[C@H](C)n1cc[nH+]c1
",2.991,0.875112071321,3.672267343440845
"COCC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2nc(C)cs2)c1
",2.91912,0.7417810578120001,2.600134726803752
"COC(=O)C(C)(C)[C@H]1CCC[NH+](CC(=O)N2C[C@@H](C)C[C@H](C)C2)C1
",0.985,0.7883004361220001,4.8000452360292405
"O=S(=O)([O-])CCc1cc[n+](CCBr)cc1
",0.4567,0.459430166488,3.563996908672584
"Cc1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCCO3)O2
",5.235119999999998,0.396347398822,2.5031598400055746
"CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)c1
",4.55018,0.386634688156,2.57432051549994
"C[C@@H]1CN(c2ccccc2NC(=O)CCOc2cccc(C=O)c2)C[C@@H](C)O1
",3.5203,0.7252578898540001,2.9374058204283493
"CCOC(=O)Cc1cs/c(=N\C(=S)NC(=O)c2ccccc2)[nH]1
",1.7974,0.655767231664,2.8829033232696917
"C[C@H](C(N)=O)N1CCN(Cc2cnc(-c3cccs3)s2)CC1
",1.863,0.911087047732,2.878415439095127
"CC[NH+](C)Cc1cc2n(n1)CCN(C(=O)c1cnc3c(c1)ncn3C)C2
",-0.1446,0.72999539795,4.064805741256199
"C#CCN(CC(=O)[O-])C(=O)c1cc(C)c(C)s1
",0.19024,0.734739891482,3.346035812609786
"COc1cc(C[NH+]2CC[C@H](C)C[C@H]2C)cc(Cl)c1OCC(N)=O
",1.416,0.830519917329,4.349772288438924
"[NH3+]Cc1cccc(Br)c1OC[C@@H]1CSc2ccccc21
",3.4593,0.8963776570569999,3.564805603711326
"CN1CCN(C(=O)N2CCOC[C@H]2C(=O)[O-])C(C)(C)C1=O
",-1.8903,0.599115788562,3.786873889153727
"CCCOc1nc(N(C)CC(C)C)ccc1N
",2.5448,0.8242363595659999,2.4581662473923966
"C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3
",2.5541,0.32601669963700003,5.868812765229348
"C[NH+](C/C=C/c1ccccc1[N+](=O)[O-])CCN1C(=O)c2ccccc2C1=O
",1.4189,0.460959671151,3.529118708870741
"COCCn1cc[nH+]c1C1CCN(C(=O)c2ccsc2)CC1
",2.0299,0.850263873939,3.3876002802636784
"CC(C)NC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",2.6263,0.891673446928,2.424128792382918
"CC[C@H]1CN(C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)C[C@@H](C)O1
",3.24284,0.67296213854,3.2984198229330683
"O=C(NCCSCc1ccccc1F)[C@@H]1C[C@H]2CC[C@@H]1O2
",2.7426,0.8169890264040001,4.114593693774278
"COc1cccc([C@H](C)CC(=O)Nc2cccc(N3CCOC3=O)c2)c1
",3.7841,0.831367838098,2.592540460590918
"CC[C@H]1CCCN(S(=O)(=O)c2ccc(CO)cc2F)CC1
",2.5188,0.927289071304,2.530637672783889
"Cc1ccc(F)c([C@@H]([NH3+])c2cc(F)cc(Br)c2)c1
",3.36702,0.863574431249,3.2533753257966738
"COC(=O)c1ccc2[nH]c(-c3cccc(Cl)c3)nc2c1
",3.6699,0.711642995653,1.9230736901282803
"C[C@@H]1C[NH+]2CCCC[C@@H]2CN1CCC(C)(C)C(N)=S
",0.8303,0.7624677236830001,5.154903310215307
"Cc1ccc(CC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1O
",1.84082,0.7532617404880001,3.939299085611719
"C[C@H]1CN(C(C)(C)CNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C[C@@H](C)O1
",3.6512,0.7609249629629999,3.1248594398904626
"CC1(C)[C@H]2CN(C(=O)C(=O)Nc3cccnc3N3CCOCC3)C[C@H]21
",0.9711,0.821138680349,3.4363406874569553
"CC[C@H](CC(N)=S)NC(=O)Cc1cccc(F)c1F
",2.0783,0.790632463094,2.81141626783754
"CCCC[NH+]1CCC(NC(=O)N(C)CCc2cccs2)CC1
",1.7794,0.793766309576,3.663292587955988
"O=C(CNC(=O)c1ccc(F)cc1F)NCc1nccc2ccccc12
",2.5592,0.737400604195,2.088863792997964
"C[C@@H](Cl)OC(=O)Sc1ccccc1
",3.5001,0.42041732997,2.9765389747743387
"CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",0.9308,0.369820127525,2.4989322014430684
"CC(C)(C)c1csc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1
",3.7176,0.7810172521,2.1748446661788368
"CCc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
",3.3164,0.802046074078,2.195542206076309
"C[C@H]1CCC[C@@H](C)[NH+](Cc2ccco2)C1
",1.873,0.790225836576,4.74959614794138
"C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1Cl
",2.9271,0.817741112411,2.501881717713552
"COc1ccccc1COc1cc(C)c2c(c1)O/C(=C\c1ccc(C)o1)C2=O
",5.10024,0.556837539142,2.47745562158574
"Cc1noc2ncc(C(=O)N3CCC[C@H]3c3cnn(C)c3)cc12
",2.24202,0.726864370918,3.1115945921449395
"CC(C)C[NH+]1CCNC(=O)C1
",-1.3429,0.539802497133,5.2190157149088945
"O=C([O-])C1([C@H]2CCC[C@H]2O)CCCCC1
",0.8478,0.7477777566230001,3.8090284824816902
"C[C@@H](OC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)[C@@H]1CCOC1
",3.5206,0.7282220706720001,3.3445660395696315
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1cc(F)ccc1C(=O)[O-]
",-0.9005,0.779089499572,4.366079556568311
"O=C1/C(=C\c2cn(Cc3ccccc3)c3ccccc23)SC(=S)N1c1ccccc1
",6.0954,0.289684400977,2.15260550126966
"COc1ccc([C@H](NC(=O)Cc2ccc(C)c(O)c2)C2CCOCC2)cc1
",3.53582,0.798152855904,2.6801533084816547
"COCCOc1ccc(NC(=O)/C=C/c2ccnn2C)cc1
",2.0972,0.6306326565770001,2.226885994549395
"c1cc2c(cc1[C@H]1NN=C3C4CC[NH+](CC4)[C@H]31)OCO2
",0.0927,0.782260870977,5.453286962307426
"C[NH+]1CCN(C(=O)c2cnn3c2CCCC3)C[C@@H]1C(=O)[O-]
",-2.6916,0.676708674522,4.7510044711652615
"Cc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(N)=O)CCC2
",2.49522,0.7976779790809999,2.663188898900959
"COc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1
",5.05812,0.351584379978,2.1266156730806376
"Cn1cc(C#N)cc1C(=O)Nc1cccc[n+]1Cc1ccccc1
",2.48488,0.750837036067,2.7602876534883456
"CC(=O)N(C)CC(=O)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1
",1.6403,0.907052048059,3.0415938965085587
"CNc1cccc(CO[C@@H]2CCCC[C@H]2C)n1
",3.2186,0.8548772392730001,3.0323481307616578
"CC[C@H]1CCC[C@H](NC(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1
",3.0403,0.8168472498720001,3.1971149504211587
"CN(C(=O)CNS(C)(=O)=O)C1CCN(c2ccc(F)cc2)CC1
",0.8021,0.872607621571,2.236372740006802
"C(=C/c1nccc2ccccc12)\c1ccc(N2CCOCC2)cc1
",4.2418,0.693319735975,2.15883280399002
"CC1(C)CCCC[C@@H]1[NH2+][C@@H]1CCCc2cc(O)ccc21
",3.3018,0.837908739861,4.159388139983036
"O=S(=O)(CCc1ccccc1)[N-]c1cncnc1-c1ccccc1
",3.7213,0.666896250603,2.8594462105834246
"CCC(=O)N[C@@H](C)CC1=c2ccccc2=[NH+]C1
",-1.1441,0.711524988013,4.066610998913761
"Cc1ccc(NC(=O)C(=O)Nc2ccc(C[NH+]3CCCC[C@@H]3C)cc2)cc1
",2.52952,0.7272196574680001,3.634349797044268
"CC(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1
",4.42632,0.495567492896,2.232002826989252
"Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(N)=O)c(Cl)c1
",2.25372,0.923517097357,2.675409876860225
"COc1cc(OC)c(C2=CC[NH+](CC(=O)Nc3nc(C)cs3)CC2)c(OC)c1
",1.7880200000000002,0.741361040812,3.87953262142428
"CC[C@@H](NC(=O)c1oc2ccc(Cl)cc2c1C)C(=O)OC
",3.07602,0.8706510434460001,2.6127207804203536
"O=C(c1cc(Cl)c2ccccc2c1O)N1CCC[C@H]1c1ccncc1
",4.5711,0.702174445117,2.674054307096002
"S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
",3.875,0.816410214237,1.8979335589091324
"COc1cccc(CN(C[C@H]2CC(c3ccccc3)=NO2)C(=O)NC(C)C)c1
",3.8084,0.768995463213,2.733311769428173
"CC[C@H](C)NC(=O)CNc1cc(Cl)cc(Cl)c1
",3.32,0.849616367111,2.4115041009204514
"Cc1[nH]c2ccc(CNC(=O)CCl)cc2c1C
",2.63974,0.8058242002320001,2.1462489058994763
"COc1cccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12
",2.8683,0.5406136734529999,2.94337417786379
"C=CCOCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
",2.4701,0.618717363653,2.258937539879065
"CC(C)[C@@H](C[C@H](O)c1ccccc1)[C@@H](C)O
",2.7631,0.799416212543,3.1481488926789987
"CCO[C@H]1CCC[NH+](Cc2nc3ccc(N)cc3o2)C1
",0.9938,0.829116649338,4.47730039741707
"Fc1ccccc1COC1CC[NH+](CCCc2nc3ccccc3o2)CC1
",3.1636,0.6856344396170001,3.335851731068791
"CO[C@@H](CNC(=O)c1ccc(C(F)(F)F)nc1)c1ccc(F)cc1
",3.357,0.8320733556559999,2.6746330777065808
"Nc1nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccn2)cs1
",0.1697,0.652966317119,3.0131110219214823
"COc1ccc(Cl)c(-c2nc3cc(C#N)ccc3[nH]2)c1F
",3.90268,0.754774419817,2.4059857325573333
"O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](C2CCCCC2)CC1
",0.8495,0.705465743243,4.7588715947527005
"CS[C@H](C)C(=O)N(CCc1ccc(C)cc1)C[C@@H]1CCCO1
",3.29662,0.7582556006479999,2.9826833078904103
"CC(C)(C)C[NH2+]C[C@]1(O)CCCN(CC(C)(C)C)C1=O
",0.9955,0.820792552818,4.167538688796003
"O=C(NC1CC1)[C@H](c1ccccc1)N1CCO[C@@H](c2ccccc2)C1
",3.0798,0.901181024905,2.8150439956093467
"COCCN1CCC[NH+](CCOC)CC1
",-1.1302,0.642038219782,4.33301400725458
"COCc1ccccc1C(=O)N[C@@H](C)c1ccc(-n2cccn2)cc1
",3.5097,0.732789425915,2.4824427686344634
"CCc1cc2c(=O)c(-c3nc(C)cs3)c(C(F)(F)F)oc2cc1O
",4.51172,0.7023935239200001,2.7936278335758167
"CN(C(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)[C@H]1CCCc2ccccc21
",4.7423,0.557175958078,3.05772033973182
"NC(=O)C[NH+]1CCC[C@H](C(=O)N2CCN(c3nccs3)CC2)C1
",-1.4281,0.746179684463,4.2298901816066525
"CCCn1c(=O)n(C)c(=O)c2sc3c(c21)COC(C)(C)C3
",2.023,0.8568872231870001,2.977571555654841
"CCc1[nH+]ccn1CC(=O)N1CC[C@H](Cc2ccc(CO)cc2)C1
",1.4481,0.8811599397050001,3.6258582829361337
"O=C(c1ccc(NC2CCCCCC2)nc1)N1CCC(N2CCOCC2)CC1
",3.1531,0.794708041264,2.326743781919381
"CCc1ccccc1OC1CN(C(=O)Cc2ccsc2)C1
",3.1428,0.837347927765,2.2339566973552465
"CC[NH2+][C@@H]1CC(C)(C)c2c(Br)cc3c(c21)OCCCO3
",2.9161,0.890043521076,4.328536174003103
"COC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2
",3.9409,0.699306079253,3.531097053738435
"Cc1ccsc1CNC(=O)CSc1nncn1-c1ccccc1
",3.04572,0.6904392245280001,2.270877316027794
"Fc1cc(CBr)cc(F)c1OC[C@H]1CCCO1
",3.4175,0.777521143616,2.8814119604522226
"CC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)c3nccnc3N)cc2C1
",2.3461,0.7007853640459999,3.1121998680753267
"CCc1ncncc1C(=O)N1CCN(Cc2ccco2)CC1
",1.59,0.865450271686,2.32038201103291
"Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",4.13932,0.863647913469,2.1576936353733576
"C[C@@H](Cl)c1nc2cnccc2n1C[C@H]1C[NH+](C)CCN1C
",0.5598,0.8585228604520001,4.7032630608367265
"O=C(NC(=S)N1CCOCC1)c1sc2ccccc2c1Cl
",2.9016,0.803744720582,2.2870797742783235
"C[NH2+][C@H](C)c1cc(F)c(C)cc1N(C)CC(C)(C)O
",1.59542,0.85962350999,4.070232391209967
"C[NH2+][C@H]1CCCN(Cc2cncs2)C1
",0.3007,0.7997301653100001,4.210336377061777
"COc1cccc(CSCC(=O)N(C)c2ccccc2)c1
",3.5914,0.7960302175689999,1.8995351588937075
"CCC[C@@H](C)NC(=O)[C@@H](C)Sc1nnc(C(C)(C)C)n1N
",2.0748,0.622781884794,3.2253038192747794
"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)c2scnc2C2CC2)C1
",1.6996,0.8735485215200001,5.037745633051762
"[NH3+]Cc1ccnn1C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.0612,0.800132533292,5.052573935009718
"COc1ccc(NC(=O)c2csc(Cc3ccccc3)n2)cn1
",3.3898,0.765456127612,2.040183860229861
"COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCCC2)cc1
",4.3267,0.515131882791,2.0498553878808856
"Cc1cccc(S(=O)(=O)[C@H]2c3nc4ccccc4nc3N(/N=C/C3=c4ccccc4=[NH+]C3)[C@@H]2N)c1
",0.10852,0.4089278234800001,4.461153850360041
"CC(=O)NCc1ccc(C(=O)Nc2cnc(C(C)(C)C)nc2)s1
",2.724,0.897070429984,2.4495573553914163
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)Nc1ccccc1Oc1ccccc1
",4.4987,0.6282980073,2.0374575871148477
"CCC[NH2+]Cc1ccccc1-n1cc[nH+]c1C
",1.07322,0.757464411199,4.4637001768170075
"CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
",3.8404,0.603041059113,2.397938102910953
"NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc[nH+]c1N1CCCC1
",1.2665,0.782489760339,3.9652675847724264
"CCOc1cc(C)c(C)cc1-c1[nH]ncc1C=O
",2.9047400000000003,0.8341763041500001,2.484067425991915
"Cc1noc(C)c1CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
",4.0159400000000005,0.563676904645,2.150839951002121
"COC[C@@H](O)c1cccc2cccnc12
",1.9146,0.83313715712,2.552804347147246
"Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1nc(C2CC2)cs1
",3.9413,0.626992977595,2.9163121245840102
"COc1ccc(I)cc1S(=O)(=O)NCc1ccccn1
",2.1733,0.778808432247,2.13153282835847
"CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[n+]2c(sc(-c3ccccc3)c2[O-])N1C
",4.8672,0.413589184617,3.34012016651446
"Cc1cnc2c(c1)[nH]c(=S)n2[C@H](C)Cc1ccc(C)s1
",4.5759300000000005,0.687045459532,3.2693869981789283
"COc1cccc(N2C(=O)N=C([O-])/C(=C\c3ccc(OC)c(O)c3)C2=O)c1
",1.7184,0.830204831947,2.7893696541457125
"CC(C)C[C@H](C)[NH2+][C@@H]1CCC[C@@H](C)C1
",2.5631,0.713285383477,4.6092600068830825
"C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc2c(c1)OCO2
",4.1281,0.8629801851469999,2.4131022521772163
"CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OCC(N)=O)ccc32)cc1
",3.40432,0.636685810804,2.175183807991868
"OCc1ccc(OCCSc2ccccc2)cn1
",2.745,0.637731112614,2.0555303751936567
"NC(=O)c1ccc(NC(=O)c2cccnc2OCC(F)F)cc1
",2.0767,0.855069947358,2.12026861912768
"CCCC(=O)N1CCC[C@@H]1C(=O)NCc1ccc(NC(=O)c2ccco2)cc1
",2.9392,0.761978253073,2.513791384812791
"C[C@@H](NC(=O)/C=C/c1cccnc1)c1ccc(OC(F)(F)F)cc1
",3.8708,0.816330009056,2.6129103869644865
"CC[C@H]([NH3+])CSC[C@H]1CN(CC)CCO1
",0.4608,0.739494003933,4.20588892204213
"N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(SCc3ccccc3)=NN12
",4.5521699999999985,0.667788371973,2.8758817971559694
"COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)[C@@H]1C=CC[NH2+]1
",1.3387,0.708539844728,3.6761085747461593
"Cn1ncc(N2CCO[C@@H](CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O
",-1.1447,0.7254316808869999,4.1175053254557845
"CC(C)(C)c1ccc(SCC(=O)NC2(C(N)=O)CCCC2)cc1
",2.9905,0.804930043743,2.3710144982485595
"Cc1ccc2c(CC(=O)OCC(=O)NC(C)C)coc2c1
",2.3515200000000003,0.858709410252,2.1390865912544506
"C[C@H](CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
",2.732,0.7943186716060001,3.061492518233388
"CCS(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1
",-1.202,0.630730294476,3.2577046545324944
"CC(C)c1csc(CNC(=O)NCC2(C)Cc3ccccc3C2)n1
",3.8708,0.8378619724009999,2.7395934374741806
"O=C(CNC(=O)Cc1ccc2c(c1)CCC2)NCC(F)(F)F
",1.5125,0.87373036573,2.17077531178953
"O=C(c1cc(-c2ccccc2)no1)N1CCS[C@@H]2COCC[C@@H]21
",2.6881,0.843661418097,3.4406479356173474
"COc1cccc(C[NH+]2CCC([C@@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1
",2.5427,0.757493223447,3.7307048056273966
"O=C(COc1ccccc1-c1ccccc1)N/N=C\c1ccc([N+](=O)[O-])o1
",3.3839,0.384634526949,2.1897703405362456
"CC(=O)NCCCN(C)C(=O)NCc1cccc([N+]2=CCCC2)c1
",1.8628,0.595443283032,3.072925337926669
"CC[C@H](N[C@H]1CC[NH2+]C1)c1ccccc1
",1.063,0.766120091877,4.011184576387785
"Cc1ncc2c(n1)C[NH+](CC(=O)Nc1c(C)n[nH]c1C)CC2
",-0.29534,0.751836717826,4.320571093118522
"CSc1ccc(NC[C@@H](C)Oc2cccc(F)c2)nn1
",3.217,0.8159519074959999,2.8796488258249653
"N#Cc1csc(CNc2cnn(CC(F)(F)F)c2)c1
",2.99068,0.930140337804,2.8489734718264046
"COC(=O)c1ccc(S(=O)(=O)N2CCc3cc(F)ccc3C2)cc1Cl
",3.0127,0.756053543507,2.1336639452067434
"CN(Cc1cccc(C#N)c1)C(=O)CCSc1ccc2c(c1)OCCO2
",3.4702800000000003,0.714912989788,2.3510941048482774
"CCC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1
",3.7465,0.798394204592,2.5519519072513064
"CCCCN(CC)C(=O)c1ccc([N+](=O)[O-])c(C)c1
",3.16542,0.577022887499,1.9847892150177309
"Cc1cccn2c(=O)c(C(=O)N(CCO)CCc3ccccc3)cnc12
",1.68012,0.739127759128,2.2621820882162598
"COCc1c(C(=O)[O-])nnn1-c1ccc(S(C)(=O)=O)cc1
",-0.8193,0.741445783016,2.710459814764153
"O=S(=O)(Cc1ncc(-c2cccc(F)c2)o1)c1ccccc1
",3.4546,0.723448722242,2.106646434109834
"CCS[C@@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)C1
",3.13662,0.8677806862880001,3.0086726404892223
"NC(=O)CCCNC(=O)CCN1c2ccccc2Sc2ccccc21
",3.0611,0.739900119916,2.1568339284843354
"C[C@@H]1CC[C@@]1(C#N)Sc1ccc(Cl)cc1
",4.12438,0.743199674336,3.739451559404768
"CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",2.5369,0.78488929221,3.0187302083496066
"COCc1ccc(CN2CCO[C@H](CC(=O)OC)C2)o1
",1.1899,0.739880047706,2.85667635618934
"O=C(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2
",1.9367,0.641057352619,2.019398021381324
"Cc1scc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c1-c1ccccc1
",3.95652,0.874852083351,3.100073613123961
"CCCn1nccc1C(=O)Nc1ccc(OC)cc1
",2.5540000000000003,0.8955902088779999,1.867636123011696
"CCCCNC(=O)COc1ccc(Cl)cc1C=O
",2.4476,0.6107747701640001,1.9078181952226851
"CN(C(=O)C1CC1)c1ccccc1C(=O)NNC(=O)Cc1ccc(F)cc1
",2.2022,0.7957032748980001,2.1264601156841767
"CCOc1ccccc1CNC(=O)[C@H]1CCN(c2ccc(F)cc2)C1=O
",2.8937,0.803355551813,2.512532144582602
"CCc1cc(OC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1Cl
",2.4794,0.6203892357999999,2.157217203340604
"CCCc1cc(NC(=O)C(=O)N2CC[C@@H](c3ccccc3OC)C2)n(C)n1
",2.3358,0.820828574455,2.928765874862643
"CN(CC(C)(C)O)c1ncc(Br)cn1
",1.4462,0.902126398109,2.792757924569477
"CCCNC(=O)[C@H](C)[S@@](=O)c1ccc(Cl)c(Cl)c1
",3.0157,0.8989138191700001,3.1641640863729847
"COc1cc(Cl)c(CNc2ccc(F)c(NC(C)=O)c2)cc1Cl
",4.7116,0.778708267081,2.0571925202265806
"CN1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccc3nccnc3c1)CC2
",1.3914,0.716109371672,3.8682578545684803
"COc1ccc([C@@H](C)NC(=O)NCc2nnc3ccccn23)cc1OC
",2.3069,0.709241293313,2.625488693439152
"N#C/C(=C/c1csc(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1
",4.88968,0.513981872724,2.4727964416560937
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]([NH+](C)C2CCCC2)C1
",-1.5417,0.673142362033,5.960791514971362
"O=C(Cc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
",3.8315,0.632174677088,2.1015831926072512
"O=C1NC2(CCCC2)C(=O)N1CCC(=O)N(CC1CCC1)c1ccccc1
",3.0744,0.774252796516,2.8788060557344033
"CCOc1ccc(F)c(C(=O)N2CCS[C@H]3COCC[C@H]32)c1F
",2.71,0.841992325402,3.5731976049525382
"O=C(NCCC[NH+]1CCCCCC1)c1ccc(N2CCCCC2)cc1
",2.2557,0.778606629496,3.0643181800435872
"CC(C)c1cc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)no1
",3.1231,0.773823694108,3.447803409719992
"CCOc1ccccc1NC(=O)N1CCS[C@@H]1c1cccc(OC)c1OC
",4.382,0.761920061129,2.6799519098802573
"CCOc1ccc2cc(C(=O)N3C[C@@H](C)OCC3(C)C)[nH]c2c1
",3.2061,0.931553832723,3.1838483727393463
"CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
",3.8561,0.6857976240270001,2.2889439801797518
"CC(C)CO[C@@H](C)C(=O)Nc1ccc(F)c(F)c1
",2.9644,0.871833885484,2.4028454199881963
"CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(O)c2)N3)C1
",4.4588,0.6763168684209999,3.4593771493049665
"COc1ccc(/N=c2\oc3ccccc3cc2C(=O)NC[C@H]2CCCO2)cc1OC
",3.5912,0.657268414528,2.8416312150633853
"CC[C@H](O)CN1CCN(C(=O)[C@@H](C)OC[C@@H]2CCCO2)CC1
",0.4856,0.755824873177,3.2733632459237363
"CCCCC(=O)N(C)Cc1nnc(C2CC2)n1C
",1.8411,0.778962278644,2.3751400727737053
"O=c1[nH]c(CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)nc2ccsc12
",2.0363,0.464447681799,3.567800878587416
"Cc1ccc([C@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1F
",4.186719999999998,0.645477367524,2.380724481610313
"CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cnc(OCC(F)(F)F)c(Cl)c1
",3.5259,0.7102840317039999,2.3230008645007185
"NC(=O)N1CCC[C@H](C(=O)N2CCN(Cc3cccc(O)c3)CC2)C1
",0.8271,0.861617985737,2.5752097783852754
"CCCOc1ccc([C@H]2NC(=O)c3n[nH]c(C)c3N2)cc1
",2.36102,0.8065558515819999,3.1009013067361435
"COCCCN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O
",3.2407,0.66847041975,2.265424456087855
"O=C(NNc1ccc([N+](=O)[O-])cc1)c1cccc(-c2ccoc2)c1
",3.6117,0.537901619642,2.1838401618495507
"C/C(=C\C(=O)N[C@@H](C#N)c1cccc(Cl)c1)C(C)(C)C
",4.01328,0.824661154045,3.1545753249464994
"CC(C)(C)c1ccc(C(=O)NCC(=O)NC[C@H]2CCC[C@@H](O)C2)cc1
",2.3812,0.766284780997,2.808081334684804
"O=C(NCC[NH+]1CCc2ccccc2C1)c1cc(Br)ccc1F
",1.9592,0.842895130035,3.6460393473896966
"N#Cc1c(F)cccc1Sc1ncccc1C(=O)[O-]
",1.6070799999999998,0.8560488064730001,2.8168712947581898
"Cc1ccc(NC(=O)CNc2ccc(C(F)(F)F)cc2Cl)cc1S(=O)(=O)N(C)C
",3.96812,0.6750083961409999,2.2290986877549908
"S=C1[NH+]=N[C@H](c2cccnc2)N1/N=C/c1ccc(Br)s1
",2.0716,0.67057987387,4.2635111740031055
"Cn1cc[nH+]c1CNC(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-1.7551,0.6936646199600001,5.284668126837012
"COc1cn(-c2ccccc2)nc1C(=O)NCCOc1cccc(C)c1
",2.99812,0.657897909177,2.0091734894636595
"C[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccco1
",1.209,0.9314714724200002,3.988142911330264
"BrCCC[C@H]1CCO[C@@]2(CCOC2)C1
",2.7472,0.72494669714,4.278654362020712
"NNC(=O)c1csc(NC(=O)c2ccccc2)n1
",0.9989,0.442610876823,1.8637710821005133
"COc1cccc(/C([O-])=N/S(=O)(=O)c2ccccc2C)n1
",0.8944200000000001,0.627195135623,2.7720086071695693
"Cc1cc(C)cc(-n2ccn3c(CCC(=O)NCc4cccnc4)nnc3c2=O)c1
",2.1410400000000003,0.535184566265,2.555711242040516
"O=Cc1cccc(-c2cccs2)c1O
",2.9332,0.7566663768,2.240273277999832
"C=CCOCCCC(=O)N(C)[C@@H]1CCCc2nc(C)sc21
",3.27012,0.563788676784,3.4448478647543967
"CCCn1nnc(NC(=O)CC)n1
",0.4316,0.749869882599,2.5153128269319023
"CC[C@@H]([NH2+]CC(C)(C)N1CCS(=O)CC1)c1cccs1
",1.6055,0.873305613188,4.446122163014093
"CC[C@@H]1CCCC[C@H]1[C@H](O)C(C)(C)N1CCOCC1
",2.6745,0.8480777432340001,3.7722815004575736
"O=c1cc(CNS(=O)(=O)c2c[nH]c3ncccc23)c2ccccc2[nH]1
",1.8829,0.523161781119,2.4174723900227963
"N#Cc1ccc(-c2csc(NNC(=O)c3ccc(Cl)cc3)n2)cc1
",4.09208,0.665689914569,2.077122436097042
"CC(C)c1nc(C[S@](=O)CC(=O)N(C(C)C)C(C)C)cs1
",3.1606,0.7606391923739999,3.4096208172256546
"CN(C)C(=O)[C@H]1CSCN1C(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl
",3.3617,0.726501886917,3.1705662473945075
"CCOc1ccccc1[C@@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1
",1.99629,0.819563892697,3.432007149905365
"Cc1cc2c(cc1C(=O)c1ccccc1C(=O)[O-])CCCC2
",2.4683200000000003,0.8162897968520001,2.4558121909336563
"Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])ccc21
",-1.8598,0.623830979631,3.207093227876713
"Cc1cccc([C@H]([NH3+])Cc2ncc[nH]2)c1
",1.24382,0.781907307678,3.4754476387393765
"CC1CCN(C(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)CC1
",4.0892,0.8649248202519999,1.8980345474194031
"C[NH+]1CCN(c2ccccc2CNC(=O)CCc2ccc3ccccc3c2)CC1
",2.4235,0.680525806996,2.8726426590777874
"CC[NH2+][C@]1(CO)CC[C@H](Sc2nnc3ccccn23)C1
",0.6883,0.865951909135,4.541692174605401
"O=C(Sc1cccc2ncccc12)c1ccc(Br)cc1
",4.9298,0.591256589858,2.136841259582418
"CCc1nn(C)cc1CNC(=O)N1CCC(N(CC)S(C)(=O)=O)CC1
",0.938,0.817933916522,2.762273634366688
"C[C@@H](NC(=O)NC[C@H]1CC[C@H](C(=O)N(C)C)O1)c1ccco1
",1.2756,0.867788147692,3.5398389567808337
"CCCn1nc(C)nc1-c1cc(-c2ccccc2)n[nH]1
",3.05362,0.780867300227,2.39934523836226
"CCOc1cc(C)ccc1NC(=O)C(=O)NCc1ccc(F)cc1
",2.78772,0.82353636988,1.8343285559992035
"CCC[C@@H](C)CC(=O)[C@H]1CSCCO1
",2.5138,0.7051462712209999,3.830493447256641
"C[C@@H](CO)S(=O)(=O)Cc1cccc2c1OCCO2
",0.7534,0.890185219604,3.065824650757428
"CCCOc1ccc(C(=O)Nc2cc(F)ccc2C)cc1OC
",4.18382,0.834952034139,1.6884546768199868
"O=C(NC[C@]1(c2ccccc2)CCCOCC1)C1CCCCC1
",3.8214,0.888668366925,2.614058907241608
"O=C([O-])/C=C/c1cc(F)cc(CN2CCCCC2=O)c1
",1.1013,0.783874739655,2.7205976635233053
"Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)c3ccc(=O)n(C)n3)cc2)n1
",2.21624,0.680230682273,2.820983274853757
"N#Cc1ccc(F)c(CNC(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)c1
",3.97198,0.841267556193,2.9718269024434854
"O=C(NC(c1cccs1)c1cccs1)c1ccc([N+](=O)[O-])cc1
",4.2372,0.5333894211720001,2.1626299827640434
"CCSc1nc([O-])cc(=O)[nH]1
",-0.0445,0.515102512923,3.4925387978356914
"CC(C)n1cc[nH+]c1Cn1nc(C2CC[NH2+]CC2)n(-c2ccccc2)c1=O
",0.7196,0.732908270385,4.198685725151631
"CCc1nn(C)c(OC)c1CNC(=O)Cc1c[nH]c2cccc(C)c12
",2.63972,0.722024112513,2.6467288185942253
"Cc1ccccc1OCc1nnc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)s1
",4.350219999999998,0.5502323904349999,2.186989857448552
"CC[C@H](C)[C@@]1(C)C(=N)NC(=O)N1Cc1ccccc1
",2.9938700000000003,0.8489366897759999,3.592036953018015
"CC(C)n1cnnc1S[C@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1
",3.3561,0.806483977335,2.9941406311571037
"COc1ccc(CSc2nccs2)cc1Br
",4.2065,0.757834344742,2.186338441903516
"C[C@H](NC(=O)COC(=O)CN1C(=O)CCC1=O)c1ccc2ccccc2c1
",1.7092,0.623783247784,2.5669312594780287
"COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3NC(=O)C[C@H]3C)CC2)cc1
",-0.3465,0.757049079004,2.9449256481419948
"O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC1CCCCC1
",1.6418,0.538760693534,3.2189579317679806
"C[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1Cc1[nH+]ccn1C
",0.15378,0.8168197865029999,4.361449227661392
"Cc1cccc([C@@H](C)CNC(=O)C2CCN(C(=O)C(C)C)CC2)c1
",3.10932,0.890121388734,2.502487623161125
"Cn1cnnc1SCC(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.2401,0.879985287041,2.794248406128093
"CC[C@@H](C)/C([O-])=N/S(=O)(=O)c1cc(Cl)ccc1Cl
",2.487,0.632941086699,3.3485050762893422
"CC(=O)N[C@H]1CCCN(C(=O)C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)C1
",-0.7248,0.7032323878260001,4.044576547381936
"O=C(c1cccnc1)[C@H]1CCC[NH+](Cc2nc(-c3ccccn3)no2)C1
",1.2044,0.704650310565,4.0889742037907855
"COC(=O)[C@@H](C)NC(=O)c1ccc(N[C@@H]2CCc3ccccc32)c([N+](=O)[O-])c1
",2.9855,0.446162347634,2.9337127139194727
"Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCCC2(C)C)cc1
",3.70872,0.6795664424079999,2.252950050906847
"O=C(NCCOc1cccc(Cl)c1Cl)c1cncc(Br)c1
",3.9597,0.760046421548,2.0845202827529
"C[C@@H]1C[C@H](c2ccccc2F)[NH+](CC(=O)N(C)CC2CC2)C1
",1.6599,0.886399423959,4.400765564599244
"CC[C@@H](NC(=O)NCC1(C)Cc2ccccc2C1)c1noc(C)n1
",2.93342,0.8762526398170001,3.3635935672170683
"Cc1cccc2cc(CN(Cc3cccs3)C(=O)c3ccccc3)c(=O)[nH]c12
",4.74062,0.5130676221289999,2.197149425004543
"COc1ccc(C(=O)NCC[NH2+][C@H]2CC(C)(C)Oc3ccccc32)cc1
",2.2908,0.783084036896,3.3539217495722085
"Cc1ncc(C(=O)N2CCOc3cc(F)ccc32)s1
",2.62982,0.802409143797,2.457856635832212
"O=C(Nc1cc2c(cc1Cl)OCCO2)[C@H]1CCCc2ccccc21
",4.1698,0.855193131974,2.6455686221621253
"O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",4.0834,0.767397816337,2.7268113332488633
"CCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3cccc(F)c3)NC)C2=O)cc1
",3.4966,0.461192851367,3.0792582299929268
"CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC)c1O)N2
",4.404,0.594210290633,3.358972862917498
"O=C(CSc1nccn1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
",4.5017,0.59938314899,2.0698686191806783
"Cl[C@@H](CNc1ccc2nnnn2n1)c1ccccc1
",1.9113,0.7406829747210001,3.051931135322997
"Cc1cc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2cc1C
",4.2937400000000014,0.6849590413,2.310303159253566
"CC[NH+](Cc1cnc2c(C)cccn12)CC1CCN(c2cccc[nH+]2)CC1
",1.77822,0.7284774615109999,4.661377815620087
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1
",2.3609,0.7981688129090001,3.1848022064487127
"Cc1cc(N[C@H](C(=O)NC(N)=O)c2ccccc2)ccc1N1CCCC1
",2.94332,0.7649007050259999,2.556721957472416
"Cc1ccc(NC(=O)NNc2nc3ccccc3s2)s1
",3.81482,0.624709961304,2.4456701720492635
"O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1
",2.1039,0.516991150224,2.2679393333558977
"COCCc1nnc2sc(-c3cccs3)nn12
",2.1032,0.728337743892,2.6082435049174784
"CCCn1c(=O)n(Cc2nc(Cc3ccccc3C)no2)c2ccccc21
",3.54352,0.513681106721,2.3153585062167203
"O=C(OCC#CCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
",3.5473,0.269537531828,2.3006887240227862
"O=C1N[C@@]2(CCc3ccccc31)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
",3.2148,0.7929435996080001,3.5086112343001137
"Cc1nc(NC(=O)c2csc(NC3CCCC3)n2)sc1C
",3.82324,0.869889052802,2.35569438966294
"COc1cccc(F)c1[C@H](C)NC(=O)N(Cc1ccccc1)C1CC1
",4.2695,0.8169772162010001,2.554458043359737
"CN(CC1CCCC1)S(=O)(=O)c1cccc(F)c1
",2.6364,0.841101117217,1.9556732721457597
"O=C([O-])c1ccc(Cl)nc1C(F)(F)F
",1.1173,0.680620448461,3.0127267395382926
"CN(Cc1nc2ccccc2s1)C(=O)Nc1cc(F)ccc1Cl
",4.7527,0.708304647323,2.0882107788909927
"O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(CCOc2ccccc2)CC1
",1.4643,0.6902978083600001,2.7190768384055595
"CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCC[C@H]1c1ncc2c(n1)CC[NH2+]C2
",1.6258,0.80814184303,4.0660036917924085
"Cc1ccc(NC(=O)C2CC2)cc1NC(=O)[C@@H](C)c1cccs1
",4.14722,0.8327835124359999,2.515057507354729
"Cc1csc(NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)n1
",3.2105200000000003,0.6838299942049999,2.671829768274605
"Cc1cc(C)n(-c2ccc(N3CC[C@H](O)C3)nn2)n1
",0.85014,0.8793233882520001,2.833939193931055
"C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
",1.2215,0.6828609676240001,2.8801742216372763
"O=C(NCCS(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl
",1.8751,0.78652690392,3.137930775678593
"C[C@H]1C(=O)CC[NH+](C[C@]2(C)CCCO2)[C@@H]1C
",0.4378,0.756022022739,5.3979989009324685
"C[C@H](Nc1ccccc1[N+](=O)[O-])C(=O)N(C)C
",1.4834,0.641630647837,2.4774742681445296
"CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3C(=O)Cc4ccccc43)CC2)cc1
",2.3874,0.834260765518,2.216114640095334
"Cc1ccc(N2CCOC2=O)cc1NCc1cn2ccccc2[nH+]1
",2.63052,0.800156267475,3.421764232561447
"COC(=N)c1cccc(C2CC2)c1
",2.53577,0.542531828752,2.237208980778057
"O=C(Nc1ccc(/N=C/c2ccccc2O)cc1)c1cc2ccccc2o1
",5.1413,0.4777566358120001,2.1876875976705428
"Cc1ccccc1N1CCN(C(=O)c2ccc(-c3nnn(C)n3)cc2)[C@H](C)C1
",2.53642,0.7015215172820001,2.7209627309666367
"CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1ccccc1CC
",1.9876,0.8484118907420001,3.8466502784011074
"O=Cc1cccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c1
",3.1180000000000003,0.785564927413,1.9272481753406967
"O=C(N[C@@H]1CCSc2ccc(F)cc21)c1c[nH]c2nccc(Cl)c12
",4.3223,0.6844993208840001,3.143522496982955
"Cc1cccc(NC(=O)NCC#CCOc2cccc3cccnc23)c1
",3.74712,0.687540081791,2.314386372054754
"CCCCN1C[C@H](C(=O)N2CCCC[C@H]2C)CC1=O
",2.036,0.784699020466,2.8758905647183615
"O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC2(CC1)OCCO2
",2.0478,0.794328328546,2.9752168127215004
"Cc1ccc(S(=O)(=O)/N=C(\[O-])C[C@H](C)C(C)C)c(F)c1
",2.26382,0.619737364343,3.4498685704528063
"C[C@@H](c1nccs1)N(C)C(=O)c1cc(C[NH+]2CCC(O)CC2)on1
",0.5039,0.836228461962,4.355813024230644
"CN(Cc1noc(-c2cccs2)n1)S(=O)(=O)c1ccc(Cl)nc1
",2.6672,0.638778643556,2.5557336191276794
"C[C@H]1CN(C(=O)c2ccc(NCCOc3ccccc3F)cc2)C[C@H](C)O1
",3.5660000000000003,0.768883472986,2.782502044796514
"Cc1cccc(C2(C(=O)NCC#N)CCCC2)c1
",2.4466,0.827336028008,2.3888769644534538
"C[C@@H](C(=O)Nc1ccc(-n2cnnn2)cc1)n1nc(-c2ccccc2)ccc1=O
",2.0857,0.564136132721,2.67567238804498
"CC(C)C1(C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)CC1
",1.3946,0.841063159938,3.7820542799537575
"CC(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
",4.1738,0.619059695043,1.7486354292936426
"C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCOc1cccc(Br)c1
",3.176,0.7674001884939999,3.3126890729216543
"Cc1cnn(C[C@@H]2CCC[NH+]2Cc2nc(-c3ccccn3)no2)c1
",0.88402,0.765379085891,4.390366892323419
"CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)c1
",3.976,0.634099664547,2.8443094414009953
"CCc1ccc([C@@H](C)C(=O)N[C@H](CO)c2ccco2)cc1
",2.7953,0.853134695564,2.961797430748053
"Cc1ccc(F)c(S(=O)(=O)NNC(=O)[C@@H]2CCCO2)c1
",0.62262,0.813476153444,2.7597508942828246
"Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1n[nH]cc1Br
",4.30494,0.606688018323,2.73634592025798
"COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
",3.2273,0.763609579489,2.3260303475273822
"C[C@@H](NC(=O)CON=C1CCC2(CC1)OCCO2)c1ccco1
",2.1465,0.842938182228,3.823601942367087
"O=C(C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1nc2c(s1)CCCC2
",2.8213,0.704579523071,3.14134687109941
"COCC[C@@](C)([NH3+])[C@H]1CCOC2(CCCCC2)C1
",2.153,0.8404097655949999,4.6115759808217565
"C[C@@H](CN1CCOCC1)[NH+]1CCC(Oc2cccc(C#N)c2)CC1
",0.70508,0.8787127866490001,3.891431699085201
"NC(=O)c1cc(NC(=O)[C@H]2CC=CCC2)ccc1F
",2.2194,0.821873247696,2.6036036835295064
"CCc1noc(C)c1C(=O)N[C@H](Cc1cc(=O)[nH]c(C(C)C)n1)c1ccc(F)cc1
",3.60502,0.601832510375,3.2466610702933227
"O=C([O-])[C@H]1CCCN1C(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",-1.4656,0.495088493416,4.756715645424566
"CC1(C)C(CNC(=O)c2ccc(Br)nc2)C1(C)C
",3.2561,0.8565507245749999,2.624910679674402
"CC[NH2+]C[C@@H]1CCCO[C@H]1c1cncn1C
",0.4711,0.8244025552300001,4.693144794592278
"COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1C(N)=O
",3.3532,0.879437721537,1.8719772033406024
"N#Cc1cc(NC(=O)NCc2ccc(-n3ccnc3)nc2)ccc1F
",2.59978,0.7632065597159999,2.369930082330489
"C[C@@H](CCc1ccccc1)N(C)CC[NH+](C)C
",1.084,0.7529896186139999,3.5190187525962493
"CCN1CCN(S(=O)(=O)N2CCC[C@@H]2c2cccc(OC)c2)CC1
",1.7144,0.815051605049,2.6554462821491955
"OCC[NH+]1CCCN(Cc2cccc(O)c2)CC1
",-0.5249,0.701467672397,3.974941277976362
"O=C(NNc1ccccc1Cl)NC1CC[NH+](Cc2ccccn2)CC1
",1.6086,0.617550810394,3.3688076113083603
"C[C@H](NC(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1cccc2ccccc12
",3.2717,0.787173587731,3.090648109578304
"COCc1ccccc1NCC(=O)Nc1c(C)cccc1C
",3.50044,0.8385848411300001,1.8880171537128128
"Cc1nnc2n1CCC[C@@H]2NC(=O)NC[C@@H](C)C[NH+]1CCCCC1
",0.42552,0.745659946256,4.556297685106875
"C[C@@H]1C[C@H](N2CCCC2=O)c2ccccc2N1
",2.5542,0.802191980689,3.1430664981085967
"O=C(N/N=C\c1ccc(I)o1)c1ccc(F)cc1
",2.7872,0.51814701048,2.184513163548475
"Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)CC1=O
",4.452,0.772322962192,2.8838294081818265
"Cc1noc2ncnc(N(CC3CC[NH2+]CC3)C3CC3)c12
",0.8684200000000001,0.917557375587,3.8907160037865207
"CCc1nn(C)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1
",1.4513200000000002,0.872815192648,2.3834678126760664
"CC(C)CCNC(=O)Nc1ccc(-c2csnn2)cc1
",3.3727,0.869801858565,2.1875619492375917
"Cc1ccn2/c(=N/C(=O)[C@H]3CCCCN3C(=O)c3cccnc3)[nH]nc2c1
",1.48802,0.752336938422,3.401156843408268
"CSc1nc2n(n1)[C@H](c1ccc3c(c1)OCCCO3)C(C(=O)Nc1cccc(Cl)c1)=C(C)N2
",4.7423,0.494768831141,3.3177909179369127
"O=C(NCc1csc(C2CC2)n1)[C@H](c1ccccc1)N1CCCCC1=O
",3.3905,0.832215858885,2.873019329613788
"CO[C@]1(C)C[C@@H](NC(=O)C(=O)Nc2cc(C(C)(C)C)on2)C1(C)C
",2.2304,0.8271735125290001,3.8883413544809793
"Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1cccc3ccccc13)C2
",5.28062,0.385876196215,2.5591240991880806
"COCc1ccccc1CNC(=O)Nc1ccc(F)c(F)c1F
",3.572,0.806065079751,2.053551792204603
"NC(=O)[C@H]1CCN(c2ncc(C(=O)N3CCCCC3)cc2Cl)C1
",1.6727,0.917686364289,2.6336800036565062
"Cc1ccccc1-c1ccccc1C(=O)N1CC[C@@]2(CN(C)C(=O)O2)C1
",3.32872,0.819617451365,3.2663302258969718
"Cc1csc([C@@H](C)NCc2cccc(OC3CCCC3)c2)n1
",4.62372,0.806500292942,2.6915458992599617
"COC(=O)c1ccc(S(=O)(=O)NCc2nccn2C(F)F)o1
",1.1363,0.8041820175229999,2.7478802802636815
"N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)c2ccccc21
",5.36418,0.441467140155,2.9405211144609584
"Cc1cc(C)c(NC(=O)C[S@](=O)Cc2ccc(F)cc2F)c(C)c1
",3.77746,0.8645421680700001,2.8007223837851183
"CC[C@@H](Sc1nnc(C)n2c1cc1occc12)C(=O)Nc1ccc(F)cc1
",4.43242,0.493246676246,3.119123138651486
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)C3=CCCCO3)CC2)C1
",1.3294,0.779905331265,3.2844210774894567
"COc1ccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C2CCCCC2)c(Cl)c1
",3.3721,0.802264893705,3.016729201927649
"C[C@H]1CCN(C(=O)/C=C/c2ccncc2)C[C@H]1O
",1.3241,0.809716296451,3.1207625026625783
"OC[C@]1(CCc2ccccc2)CCC[NH+](C2Cc3ccccc3C2)C1
",2.444,0.860969293416,4.018536590944407
"O=C1C[C@@H](C(=O)N2CCC[C@H]2C[NH+]2CCCCC2)CN1Cc1ccccn1
",0.4899,0.836288090484,4.131142148996114
"O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cc(F)ccc1F
",2.455,0.565274035158,3.152178011518032
"CC(=O)N[C@@H](c1nccs1)[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCCO3)C1
",2.5728,0.810008199123,3.3401602851989995
"CNC(=O)NCC(=O)N1CCC(=Cc2ccccc2)CC1
",1.6214,0.8948585143109999,2.2705797742783234
"O=C1CN2CSC[C@H]2C(=O)N1Cc1ccccc1
",0.9303,0.7545601673960001,2.9897501537160083
"CCN(C1CCN([C@H](C(=O)OC)c2ccc(F)cc2)CC1)S(C)(=O)=O
",1.7857,0.7175544478139999,2.8294771577747344
"CC(=O)Nc1ccc2nc(NC(=O)C3=NN=C(C)C3)sc2c1
",2.4138,0.91013030356,2.6627742256731093
"O=C(Nc1ccccc1O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1
",2.9560000000000004,0.486660554846,3.928863134124376
"C[C@H](NCc1cccc(OC(F)F)c1)c1nc2cc(Cl)ccc2n1C
",4.6789,0.6585172818289999,2.7235294719311653
"C[C@@](O)(CNC(=O)[C@H]1CCOc2ccccc21)CN1CCOCC1
",0.7521,0.8455618233059999,3.2438207620299524
"CC(C)(C)c1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1
",2.5357,0.475174351194,2.1876903956807308
"CCc1nn(C)cc1CNC(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
",1.7393,0.8968768592820001,3.770947081443056
"CCN(C(=O)C[NH+]1CCC[C@@H]1C(=O)NC)c1nc2ccccc2s1
",0.4425,0.84228662145,4.214694360298692
"COc1ccc2oc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c(C)c2c1
",3.69222,0.650620731592,2.7123221841584435
"C[C@](Cl)(c1ccccc1)C1OCCO1
",2.5135,0.700859426593,3.16060634891919
"C[C@@H](O)CCC(=O)Nc1ccc(CS(N)(=O)=O)cc1
",0.5746,0.723520708788,2.4782452271135598
"C=CCOc1ccccc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O
",1.2025,0.447710885911,2.785755639658383
"C[C@H](NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C12CC3CC(CC(C3)C1)C2
",4.1243,0.7415512274189999,4.183648038043231
"C[C@H]([NH2+]C1(CNC(=O)c2ccncc2Cl)CCCC1)c1ccccc1
",3.1022,0.822635868412,3.5759850763267713
"COc1ccc(CCNC2=CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
",2.2932,0.776001301876,2.192717431251604
"CN(CCOCC1CC1)C(=O)Nc1ccc(Cl)cc1F
",3.3694,0.802825962981,2.1757289422445862
"O=C([O-])c1ccc(Cn2cc(Br)cc([N+](=O)[O-])c2=O)nc1
",0.3258,0.590394896127,2.923812041484801
"Fc1ccccc1CSc1nnc2n1CCCCC2
",3.4359,0.788467564914,2.154428888579464
"O=C(c1cc2c(s1)CCOC2)N1CCOC[C@@H]1C1CC1
",2.0718,0.8413776180850001,3.2982623676370557
"CC[C@H](NC(=O)c1ccc(C(=O)N(C)C)cc1)c1nc2ccccc2[nH]1
",3.1458,0.731773896128,2.5036499471058846
"O=[N+]([O-])c1cc2c(c(CSc3ccccn3)c1)OCOC2
",3.1486,0.483808335898,2.595494566207705
"CC(=O)c1cccc(-c2ccc(Cl)c(O)c2)c1
",3.9152,0.788784297097,1.7649523428880212
"COc1ccc([C@H](NC(=O)C2C[C@@H](C)O[C@H](C)C2)c2nccn2C)cc1
",2.8379,0.887327723064,3.3395818905226093
"CSc1cccc(N2C[C@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)c1
",3.5253,0.574873450877,2.969985352874493
"CCc1c(N2C[C@@H](C)[C@@](C)(O)C2)nc(C)[nH+]c1C
",1.28204,0.869934060818,4.722193894065294
"O=C(NCc1ccnc(OCC2CC2)c1)C1(c2ccccc2)CCOCC1
",3.235,0.804352033586,2.436339983259637
"C[NH+](C)CCOc1ccc(C[NH+]2CCCC[C@H]2c2ncon2)cc1
",-0.097,0.7665075663300001,5.124202013821638
"Cc1ccc(C(=O)NC2CCN(C(=O)[C@H](C)CC3CCCCC3)CC2)s1
",4.38382,0.793570779217,2.852457092607553
"O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",3.0089,0.635755498684,1.8698400923742649
"CC(C)C(=O)NCCN(C)Cc1cnc(N2CCOCC2)nc1
",0.5172,0.805029844951,2.3884614297785682
"C[NH2+][C@@H](C)c1ccc(SCCC(C)(C)O)cc1
",2.1939,0.7659221119699999,3.7170579470742973
"COc1cc(/C=N\Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc(OC)c1OC
",4.9283,0.308774408268,2.5548426992990034
"CC(C)[NH+](C[C@@H]1CCCCO1)Cn1ncc2ccccc2c1=O
",1.2164,0.913006512373,3.940278992795464
"COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)[C@H]3CCCC[C@@H]3O)cc2C)cc1
",3.2042200000000003,0.7252801740629999,3.0930858933952337
"C/[NH+]=C(/NC[C@@H]1CCC[NH+]1Cc1ccccc1)N[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",-0.7070000000000001,0.426238834333,5.550343669469812
"COC(=O)c1cc(CSc2cccc[n+]2[O-])c(C)s1
",2.7688200000000003,0.374410888287,2.7807380581834438
"CC1CCN(C(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)CC1
",2.6079,0.844051780492,2.1676227052962744
"C[C@@H](SCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
",2.7471,0.893154516685,2.9160470796563054
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)N1CCc2ccccc21
",0.6294,0.7674473670559999,3.598947972256025
"C[C@@H]1CC[NH+](Cc2nc3ccccc3s2)C[C@@H]1O
",1.0819,0.862055745424,4.5476757098424665
"CCOc1cc([N+](=O)[O-])c(C(=O)N2CCCc3cccc(C)c32)cc1OC
",3.90352,0.569331255739,2.320736423376484
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCSc1cccc(Cl)c1
",1.3042,0.814683192892,4.392475994234047
"N#Cc1cnn2cc(Br)cnc12
",1.36348,0.68433490114,2.7884297967019553
"COc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1
",4.92632,0.455723611024,2.3126195069365814
"O=C(CCCc1cc(F)ccc1F)NCc1ccsc1
",3.6654,0.842155857665,2.074400005917754
"CSc1ccc(NCc2nc(-c3cccs3)n[nH]2)nn1
",2.6572,0.702876454676,2.7921937614931327
"O=C([C@H]1CCc2ccccc2O1)N1CCC2=C(C1)[C@H](c1ccc(F)cc1)[NH+]=N2
",2.2934,0.8734069547509999,4.029089694724784
"Cc1nn([C@H](C)C(=O)NCC[NH+]2CCCC2)c(=O)c2c1sc1ccccc12
",1.27552,0.703210579023,4.0689998619282095
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCN(c3ccccn3)CC2)c1C
",1.20544,0.800755096532,3.8967960219214817
"Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1
",1.6006,0.735183919997,2.1954010867131477
"CCNC(=O)NNC(=O)[C@@H]1SCCc2ccccc21
",1.3673,0.723788143149,3.1450545785464388
"Nc1cccc(CC[C@@H](O)c2ccccc2)c1
",2.935,0.7816900743459999,2.171250971441236
"O=C1N=C([N-]c2ccc(O)cc2)S/C1=C/c1ccc([N+](=O)[O-])cc1
",3.9761,0.498565689514,3.3155079171121913
"C[NH2+]C[C@H](C)C(=O)Nc1ccc(CN2CCOCC2)cc1
",0.2866,0.810659368652,3.0852989990438373
"CC(C)(C(=O)Cc1ccc(Cl)s1)[NH+]1CCCC1
",1.9704,0.894093600778,4.094223046652339
"CSCc1cc(F)ccc1CNC(=O)C1CCN(C(=O)C2CC2)CC1
",2.9535,0.8363824740189999,2.248849697715104
"CC1(C)[C@@H]([NH2+]CCC(=O)NCc2ccncc2)[C@@]2(C)CC[C@@H]1C2
",1.8661,0.8469548858429999,4.908904101820841
"Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1OCC(C)C
",4.19032,0.611486785958,1.86624049629771
"O=C(NC[C@@]1(O)CCOC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
",1.5299,0.618118109296,2.949048779707581
"Cc1ccc([C@H](C)NC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)o1
",2.34326,0.895168461549,2.712633007827618
"COc1ccc(Cl)cc1/[NH+]=c1\oc2ccccc2cc1C(=O)NCc1ccco1
",2.9308,0.526218989778,2.992242943499248
"C[C@H](NC(=O)[C@H]1CCCN(c2cnc3nccnc3c2)C1)c1cccnc1
",2.5136,0.766653368108,3.2235460438354515
"Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1
",4.368,0.456279815526,2.0921862890425924
"Cc1cc(N)ccc1SCC(=O)N(C)CCC#N
",2.0414,0.654715288339,2.3907071057407383
"CN(C)C(=O)N1CCN(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)CC1
",-0.119,0.8219465515469999,3.4440031365274395
"COc1ccc([C@@H]2C(N)=NC(=O)N2CC(C)C)c(OC)c1
",2.1937,0.904476728858,3.067610658962863
"Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc3ccccc13)C(C(N)=O)=C(N)O2
",3.5138199999999995,0.541139223217,2.9341472288811623
"C1=C(C[NH+]2CCC3(CCC3)C2)COc2ccccc21
",1.9213,0.8583624492640001,4.73357568975884
"CN(C)C(=O)[C@@H](c1ccccc1)n1nnc(-c2ccc(F)cc2)n1
",2.1568,0.739751931449,2.7112075943663925
"CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1
",4.2089,0.5393821058,3.222299088449548
"C[C@H](C(=O)[O-])N1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O
",0.1537,0.421405796563,3.656170078338772
"O=C1CC2(CCCC2)C(=O)N1C[C@@H](O)COc1cccc(Br)c1
",2.5081,0.794191778793,3.316944021321428
"C[C@H]1CN(C(=O)c2ccc(Cl)o2)c2cc(F)ccc2C(=O)N1
",2.8508,0.8714388853299999,3.1629686727467208
"[NH3+][C@@H](Cc1nc(-c2ccccc2)cs1)[C@H]1CCCO1
",2.1421,0.93245891474,3.515772603905587
"CCN(C(=O)[C@H](C)Oc1ccc(C=O)cc1)c1ccccc1
",3.3195,0.754689113128,2.4352676191731124
"O=[P@@]([O-])(O)[C@H](O)c1ccc(-c2ccccc2)cc1
",1.8902,0.8336230238779999,2.959770394065295
"CCc1cc(CNC(=O)NC[C@@](C)(O)CN2CCOCC2)on1
",0.1194,0.675435131416,3.1222106545440798
"C[NH2+]Cc1cc(F)c(O[C@H]2CCCC[C@H]2O)c(F)c1
",1.3403,0.878181641522,4.036075470378737
"CC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2sc(C(C)C)nc2C)C1
",1.82012,0.927516596796,4.38940932756738
"CCN(C[C@H]1CSc2ccccc21)CC(C)(C)C[NH3+]
",2.4659,0.8664714192790001,3.842604554356793
"CCc1ccc(S(=O)(=O)N2CCN=C2N2CCCCC2)cc1
",2.0952,0.860000118933,2.3557717088351087
"COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2ccccc2N)cc1OC
",3.1223,0.496387254077,3.010429378606645
"Cc1cc(S(=O)(=O)N[C@H](CO)C(C)C)sc1C(=O)[O-]
",-0.28478000000000003,0.777289404967,3.583034275040422
"Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)sc2c1
",4.3726400000000005,0.3939896746710001,2.3856461201787664
"CCc1nc(CN(C(C)=O)[C@@H]2CCN(C(=O)[C@H]3CCCN(C(=O)C(C)(C)C)C3)C2)no1
",1.8661,0.707304192236,3.546065259911071
"Nc1nnnn1CC(=O)NC(c1ccccc1)c1ccccc1
",1.1611,0.745976638257,2.0827535502413426
"C[C@@H](Nc1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
",3.7964,0.605570621359,2.2976521532006924
"Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)cc1
",5.44782,0.391165530415,2.0669932455211537
"CN(CCS(C)(=O)=O)C(=O)Nc1ccncc1
",0.5899,0.8719845645559999,2.2648709296666425
"C[NH+](C)C1([C@@H](O)c2ccc(Cl)c(Cl)c2)CCCCC1
",2.8742,0.874781441768,3.870862665331449
"[NH3+][C@@H]1CC/C(=C/c2cc(Br)cs2)C1
",2.6884,0.799311760014,4.420900409285774
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCC[NH+](C(C)C)CC1
",2.36502,0.8643022954799999,3.9073009481596257
"O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCc1ccc(Br)s1
",3.8366,0.7802971752940001,2.400085227519288
"Nc1cc(OCCc2ccccn2)ccc1S(N)(=O)=O
",0.9327,0.809026254498,2.1665042569298976
"Cc1noc(COCC(=O)N(C)[C@@H](C)[C@H](C)c2ccc(Cl)cc2)n1
",3.19862,0.754402071373,3.2874076881473133
"C[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1Cl
",3.8248,0.630547410867,2.4994842830991484
"CNC(=O)[C@H](C)NC(=O)c1sc2cccc(F)c2c1N
",1.4869,0.809600115642,2.7888727124646437
"C[C@H]1CCC[C@@H](C)N1C(=O)CNc1ccc(-c2nnnn2C2CC2)cc1
",2.8764,0.8864435295119999,3.1646682745848573
"CC[C@@](C)([C@H](O)[C@@H]1CC[C@H](C)[C@H](C)C1)[NH+](C)C
",1.7328,0.776856446743,5.0283955858682585
"CC(C)CC1(CNc2cc[nH+]c(C(=O)[O-])c2)CCCC1
",1.8826,0.867828102013,4.056991344841986
"COc1cccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)c1
",2.8219,0.830203721115,3.0723960560293677
"CCc1noc([C@H](C)[S@](=O)Cc2cn3cccc(C)c3n2)n1
",2.59802,0.720765692126,3.905719288039292
"O=C(NCc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccn1
",4.244,0.692285670783,1.7619178325939233
"O=C(Nc1nnc(C(F)(F)F)s1)[C@@H]1CC(=O)N(CC2CC2)C1
",1.7539,0.917045731501,3.0192371973368846
"C[C@H]1CN(c2ncccc2/C(N)=N/O)C[C@@H]1C
",1.2683,0.353631456609,3.3368766988501064
"CC[C@](C)([NH3+])C(=O)NCc1cccc2c1OCO2
",0.4421,0.8322691025550001,3.428696343065118
"Cc1ccnc(Cl)c1NCc1ccc([O-])c[nH+]1
",1.54322,0.8475714750419999,4.131686774148249
"CSC[C@H](C)/C([O-])=N/S(=O)(=O)N1c2ccccc2CC[C@@H]1C
",1.8304,0.608992871402,3.9891412483370585
"CC(=O)N1CCN(c2ccccc2CN2CC[C@H](C[NH+]3CCCCC3)C2)CC1
",1.2458,0.837480158048,3.670204424212416
"C[C@H](Oc1ccc([N+](=O)[O-])cc1F)C(=O)[O-]
",0.2511,0.556719091839,3.0194834143995597
"COc1cccc(C[NH+]2CC[C@](O)(CN3CCOCC3)C(C)(C)C2)c1OC
",0.5819,0.771885135915,4.225300330721117
"O=C(CSc1nc2ccccc2o1)NCc1ccc(N2CCCC2=O)cc1
",3.3631,0.6502622520369999,2.1606332646617794
"C[C@@H]1COC[C@@H](C)N1C(=O)CNC(=O)c1cccs1
",1.1137,0.915125814303,3.1821047882306965
"C[C@H](NC(=O)N1CCN(C(=O)c2ccccc2)CC1)C(C)(C)C[NH+](C)C
",0.7132,0.8257798061499999,3.3911648464068547
"CCc1nc2c(s1)[C@@H]([NH2+]CCNC(=O)c1ccc(OC)cc1)CCC2
",2.0849,0.7462477344249999,3.6204004609421543
"CC(=O)Nc1ccc(S(=O)(=O)[O-])c(OC(C)=O)c1
",0.4744,0.495997734299,2.5364455405582
"COCCCNC(=O)C1CC[NH+](Cn2c(=O)oc3ccccc32)CC1
",-0.000399999999999,0.710576626374,3.3534108515612586
"CCS(=O)(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(OC)cc3s2)cc1
",3.9243,0.513387645393,2.8193973339623164
"CN(Cc1ccc(F)cc1)C(=O)C[NH+](C[C@H]1CCCO1)C1CCCC1
",1.7906,0.8201733577339999,3.971638358096176
"COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(C)c4)C3)n2)cc1OC
",4.08202,0.610615700838,2.593535064301556
"CC(C)N(C(=O)c1ccc(OC(F)F)cc1)c1ccccc1
",4.3432,0.787530578054,1.9537652235171483
"C[NH2+][C@H](CC[C@@H]1CSc2ccccc21)C(C)C
",2.8739,0.843331859359,4.292343126837011
"Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H]1Cn1cccn1
",1.85724,0.8515560889139999,2.933564264011535
"CCc1cc2c(cc3c(=O)n(CC(=O)N4CCCCC4)ncn32)s1
",2.2856,0.733683067576,2.6812441752274765
"O=C1N[C@@H](C(=O)NN2Cc3ccccc3C2)CS1
",0.8584,0.8434678512289999,3.2844309229467767
"CCOc1cc(Br)cc(/C=N\NC(=O)COc2ccc(C)cc2C)c1O
",3.69934,0.5133232165039999,2.278823720232891
"CS(=O)(=O)c1cccc(C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)c1
",2.6759,0.890502722343,2.474155742680175
"Cc1noc([C@H](C)OC(=O)Cc2c(F)cccc2F)n1
",2.50312,0.805054955489,2.850266978198908
"COC(=O)N1CCC[C@@H](NC(=O)NCCc2ccc(N(C)C)cc2)C1
",1.8251,0.8571034727760001,2.576119362041057
"O=C([C@H]1C[C@H]1c1cc(F)ccc1F)N(CCC(F)(F)F)CC1CC1
",4.2593,0.675804563181,3.3033831803474207
"COc1cc(C(C)=O)ccc1OC[C@H]1CCCCO1
",2.8457,0.7615596544059999,2.320905860597721
"C[C@@H]1OCC[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
",2.063,0.474843034342,3.0129883876501458
"CCOC(=O)c1ccccc1N[C@H](C)C1(C)CC1
",3.4638,0.792219363901,2.5579254042896107
"Cc1ccc(C)c(N2CCN(C(=O)C[C@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)c1
",2.71014,0.72977767128,3.161240299367705
"Cc1ccccc1COC1CCN(C(=O)c2ccccc2N2CCOCC2)CC1
",3.65302,0.755731282286,2.154232523331181
"C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
",2.9212,0.487897951239,2.459380365154761
"Cc1ccc(Cc2cnc(NC(=O)Cc3c(C)noc3C)s2)cc1C
",4.13678,0.718243043422,2.3539835438689494
"CCOC[C@H]1CCN(C(=O)[C@@H](C)Sc2nncn2C)C1
",1.1807,0.747306770815,3.2366584118164656
"CC[NH2+][C@H](Cc1ccc(OC)nc1)[C@@H](C)CC
",1.6307,0.78928654534,4.029935618653705
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)N[C@@H](C)CCC1CCCC1
",3.8135,0.753847549048,2.915726735055083
"N#C[C@@H](c1ccccc1)[C@H](CC(=O)[O-])c1ccccc1
",2.21758,0.8335796359469999,3.241220528647002
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CC[C@@H](C)[C@H]2CCCC[C@@H]21
",1.5141,0.88141977626,3.722464553217151
"COc1cc(OC)cc([C@H]([NH3+])[C@@H](C)c2ccncc2)c1
",2.1855,0.910869454838,3.431824895332948
"CC(=O)c1cc(F)ccc1OC[C@@H]1CO1
",1.8059,0.565499874172,2.44859904150564
"CCO[C@H](C)C(=O)Nc1ccccc1OCC1CC1
",2.8389,0.8167466423890001,2.3489467894801592
"C[C@H]1CC[C@H](C)N(C(=O)Nc2cccc(-c3nnc4n3CCC4)c2)C1
",3.5436,0.8885037120479999,3.12335374271156
"C[NH2+][C@H]1CCC[C@H]1CCN1CCn2cnnc2C1
",-0.1543,0.83387561156,4.3928140863729865
"CC(C)c1ccc(-c2noc(CCC(=O)NCc3ccccc3F)n2)cc1
",4.2481,0.650483095717,2.037107180619241
"CC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1
",4.07214,0.505143282496,2.5924225345207503
"COc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
",2.2751,0.286082410075,2.1537489922793402
"O=C(CSc1ccccc1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
",4.8506,0.387554121495,2.1841062071237047
"C[C@@H](C[NH3+])N1CC[NH+]([C@@H]2CCOC3(CCOCC3)C2)CC1
",-1.4545,0.7092873704629999,5.810556196625411
"CSC(C)(C)CNC(=O)c1ccc(NC(C)=O)cc1
",2.5164,0.869820675748,2.1881593507643373
"CCn1cc(C(=O)NC[C@H](c2ccc(F)cc2)[NH+](C)C)cn1
",0.6577,0.8383939996590001,3.5399086475260404
"CC(C)[NH2+]Cc1cncc(OC[C@H]2CCCCO2)n1
",0.8963,0.843304941028,3.8423830633949247
"C[C@H]1[NH+]=c2ccccc2=C1C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O
",-0.9906,0.718673899842,4.7642067738761105
"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1
",0.3142,0.726208951895,2.657069721016489
"CCn1/c(=N/C(=O)c2cc(C(C)=O)cn2C)[nH]c2cc(Cl)ccc21
",2.9249,0.735355155589,3.0176593774165923
"OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnn(-c2ccc(Br)cc2)n1
",-0.2227,0.616572442123,3.6483076714958886
"O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl
",4.49319,0.625257598203,2.61088458511388
"C[NH+]1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@H]1C(=O)[O-]
",-1.6807,0.692309576399,4.894132786798596
"CCOc1cc2c(cc1/C=C/C(=O)N[C@H]1C[C@@H]1C)O[C@H](C)C2
",2.9465,0.8428158750470001,3.4403395872978573
"CCc1nc(COC)cc(N2CCCC[C@H]2C(=O)[O-])n1
",0.2942,0.788288154902,3.3667304047723343
"O=C(C[C@@H]([NH2+]Cc1cccnc1)C(=O)[O-])Nc1ccc2ccccc2c1
",0.4455,0.66027838166,3.471806406536865
"N#Cc1ccc(OCc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1
",3.94708,0.596429647797,2.221623991784956
"C[C@@H]1CN(c2ccc(C(N)=[NH2+])cn2)[C@H](C)CO1
",-0.8404,0.541818286971,3.88535820457842
"O=C(CC/N=C(\O)c1ncccc1O)NCCc1cccc2ccccc12
",2.994,0.439632498229,2.447733062429739
"CCOc1ccc([C@H]2CCCN2C(=O)Nc2ccc(OC)c(C)c2)cc1
",4.7713199999999985,0.804111946277,2.363513849364308
"CCOc1c(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(C)nn1CC(C)C
",0.56752,0.7512863568449999,4.2105819446887045
"Cc1oc(-c2cccs2)nc1CN1C(=O)N(C)C2(CCCCC2)C1=O
",3.80842,0.7578687616069999,3.129434263759057
"CN(C)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)nc1
",4.1922,0.730486497854,1.9317531592535653
"COC[C@](C)(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
",1.9606,0.811090395813,2.685713593048984
"CC(C)[C@H](NC(=O)c1n[nH]c(C2CC2)n1)c1ccccc1
",2.8092,0.8808392913850001,2.8507657265536146
"COc1ccccc1/C=C/C[NH2+][C@@H](C)[C@H](C)CO
",1.2887,0.774514879508,3.9385383940652936
"C[NH2+][C@@H](Cc1cccc(F)c1)c1cncc(Br)c1
",2.4602,0.92294860385,3.5166361439700964
"Cc1nc(N2CC[C@]3(CCCN(C)C3=O)C2)c2c(C)nn(C)c2n1
",1.42884,0.8002041661929999,3.7012782110411346
"CCc1cc(SC#N)cc(C)c1I
",3.7352,0.458473519715,3.1153329368220133
"CN(C)C(=O)N1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1
",0.68728,0.8269395549169999,2.3048804323144925
"CC1(CC(=O)NC[C@H](O)c2cccc(OC(F)F)c2)CCCCC1
",3.7981,0.768973953216,2.9537737623950253
"CCc1ccc(C[NH+]2CCN(Cc3cccc(C)n3)[C@@H](CCO)C2)o1
",1.19712,0.802150935224,4.315146050403866
"COC[C@H](C)NC(=O)C(=O)Nc1ccc2nc(C)sc2c1
",1.69432,0.849224740884,2.665095762969564
"COC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCCC2
",4.64932,0.636546996815,2.3558330547451143
"CCC(=O)Nc1cccc(C(=O)N[C@H](C)COC)c1
",1.7998,0.82875254004,2.2049919552722788
"CC[C@@H](Nc1ccccc1)C(=O)N1CCn2nc(C(=O)N3CCCC3)cc2C1
",2.352,0.863975893253,2.9211892480606534
"CCCNC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12
",4.4427,0.6245730112110001,2.587013225663684
"CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1
",0.7261,0.857152564435,3.6093360413765296
"CC(C)N(C[C@@H]1C[C@H]1C)C(=O)NCc1ccnc(-n2cccn2)c1
",2.8433,0.880859435852,3.2996241164950835
"C[NH2+][C@@H]1[C@@H](n2cnc3ccccc32)CCC1(C)C
",1.9592,0.8654969721279999,4.045881054698777
"N#CC1=C([S-])N(c2ccc(F)cc2)[C@H](c2cccc(Br)c2)NC1=O
",3.5052800000000004,0.7627498518510001,3.385209583290549
"CC(C)(C)c1nnc([N-]S(=O)(=O)c2cc(Cl)ccc2C#N)s1
",3.75478,0.8099875868709999,3.5294036700941884
"Clc1cccn2c(-c3ccc(Sc4ncn[nH]4)o3)nnc12
",2.912,0.619571991703,3.0266580124917235
"CC[C@H](C)N1C[C@H](c2ccccc2)[NH2+]C[C@@H]1C1CC1
",2.1838,0.8811055995270001,4.302857649465798
"CCC[C@@](C)(NC(=O)CN1CCc2ccccc2C1)C(=O)OC
",1.8927,0.818975057327,2.7057623150470387
"CCN[C@@H](c1cncc(F)c1)C(CC)(CC)[NH+](C)C
",1.5746,0.793078760994,4.2621728289235135
"Cc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1
",3.16962,0.750273511675,4.428080414294246
"O=[N+]([O-])c1ccc(-c2n[nH]c(CO)n2)cc1
",0.8722,0.598525751413,2.2908869368867943
"COCCNC(=O)N1CCC[C@H]1Cc1ccccc1
",2.0495,0.828964636971,2.3531964899683526
"Cn1cc(NC(=O)CSCC(F)(F)F)cc(Br)c1=O
",2.3818,0.898860311488,2.7302640204475943
"COc1cccc(-c2noc3c2CN(Cc2ccc4c(c2)CCO4)CC3)c1
",3.8434,0.6834188310770001,2.4429219233764847
"C[C@@H](CSC(C)(C)C)[NH2+]Cc1nncn1C1CC1
",1.5966,0.860595494956,4.322304054211116
"CC(=O)N1CCCc2cc(Nc3nc(C4CC4)ns3)ccc21
",3.4582,0.92218879057,2.548127752791153
"CCCCNC(=O)COc1ccc(Br)cc1C
",3.05262,0.810611726288,1.7267870401056946
"Cc1cnc(Cl)nc1NC[C@H](O)c1ccccc1
",2.58392,0.830710765181,2.6193592208931733
"CC(C)[NH+]1CCc2c(nc(C3CC[NH+](Cc4ccc(F)c(F)c4)CC3)[nH]c2=O)C1
",0.36,0.704831735581,5.004785065611316
"Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C[C@@H]1CCOC1)C1CC1
",2.09282,0.586558416038,3.0318098768602244
"COc1ccc([C@@H]2c3c(nc[n+](CCN4CCOCC4)c3N)Oc3ccc4ccccc4c32)cc1OC
",3.7398,0.346258375782,3.3792282206672617
"O=C(C[NH+]1CCC(O)CC1)N1CCCC[C@H]1CCc1ccccc1
",1.0399,0.858395794552,3.711629501283003
"O=C(c1cccc(Cl)c1)c1cccc(C2OCCO2)c1
",3.6164,0.788717716506,2.1289417900863974
"O=C(NCc1ccc(-c2cc3ccccc3o2)cc1)c1cc2cn[nH]c2cn1
",4.3011,0.47485778085,2.3592855798804564
"C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2Cc2ccco2)CCO1
",2.2585,0.7311957058849999,2.705927542080195
"Cc1ccc(N2C[C@@H](C(=O)N(C)CC(N)=O)CCC2=O)cc1C
",0.99014,0.911374484425,2.6961778314862443
"CC(C)(C)c1nc2cc(NC(=O)[C@@H]3CC(c4cccc(F)c4)=NO3)ccc2o1
",4.3961,0.698606224552,3.0038492718624505
"CCn1nnc2cc(C(=O)N[C@H](CC(=O)OC)C3CC3)ccc21
",1.5227,0.824413445438,2.8326276996624244
"COc1ccc(N2N=C(C)/C(=C(/C)Nc3cccc(OC(F)(F)F)c3)C2=O)cc1
",4.7024,0.7001966215250001,2.40806530613661
"C[C@H]1OCC[C@H]1C(=O)N1CCN(CCO)CC1
",-0.4521,0.755954612816,3.1706460114523973
"C/[NH+]=C(/NC[C@H]1CC=CCC1)N1CCC(C(=O)OC)CC1
",-0.1163,0.340115621315,3.748832075966913
"Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCCC[C@@H]1c1cccn1C
",4.57094,0.6997568695730001,2.984950260552436
"CCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCSc3ccccc32)cc1
",3.3787,0.7932979649259999,2.583297102328938
"CC(C)c1nc(C(=O)N2CCC[C@@H]2C)n[nH]1
",1.5526,0.8330721070579999,3.160663084729228
"COC(=O)[C@]1(C#N)C(C)(C)[C@@]1(C#N)C(=O)OC
",0.39216,0.656775767294,4.037152540969391
"CCc1nsc(N2CCCN(Cc3ccc(F)cc3C#N)CC2)n1
",2.82358,0.847030524372,2.521969258839519
"CCCCNS(=O)(=O)c1ccc(Br)s1
",2.589,0.84714961336,2.1619967800241215
"CCN1CCN(C(=O)C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
",1.934,0.719538352318,2.3846206380411115
"CN(CC(C)(C)O)C(=O)N1CCCCCC1
",1.6851,0.787579079138,2.3859284395701557
"NC(=O)NC(=O)[C@H](Nc1ccc(F)cc1)c1ccccc1
",2.1738,0.808014549234,2.299134957322845
"O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)N1CCN(C(=O)c2ccco2)CC1
",3.4538,0.438165395529,2.4918030646288902
"C[C@H]([NH2+][C@H](C)c1ccoc1)c1cccc(OC(F)F)c1
",3.2666,0.868255867543,4.027058686541738
"CCC[C@@H](C)NC(=O)Nc1ccc(Br)cc1
",3.7592,0.843071937308,2.1586672805334253
"C[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)C(=O)Nc2ccc3c(c2)CCO3)C1
",3.3088,0.813136805546,3.1925531936476643
"O=C1C2=C(Nc3nnnn3[C@@H]2c2ccc(Br)cc2)c2ccccc21
",3.0581,0.694539702055,3.2320936771071787
"O=C(Cn1ccc(C(F)(F)F)n1)NN1Cc2ccccc2C1
",1.9489,0.947856118182,2.6247776996185177
"C[C@H]1C(=O)NCCN1C(=O)CCCO
",-0.8942,0.65033806172,2.8753702962876098
"CC(C)c1cc(C(N)=O)c(NC(=O)c2ccc(-c3ccccc3)cc2)s1
",4.8897,0.647201022119,2.0099475084309955
"C[C@@H](CNC(=O)C[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)cc1F
",3.9616,0.7970369896639999,2.9139433524829776
"CC(C)(CC(=O)[O-])CC(=O)Nc1cccc(S(N)(=O)=O)c1
",-0.1712,0.7770293143889999,2.6106083756769247
"Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)N2CCCCCC2)CC1
",2.89122,0.8134963028769999,2.099858369600877
"C[C@H]1CCCCN1c1ccc(C(=O)N2CCC(Oc3cccnc3)CC2)c[nH+]1
",2.9581,0.8092517500409999,3.5736798463512525
"C[NH+](C)[C@H](CNC(=O)Cc1csc(-c2cccs2)n1)c1ccccc1Cl
",3.0695,0.625495446544,3.534310938761397
"O=C(Cc1ccc(Br)cc1)NCCC1=c2ccccc2=[NH+]C1
",0.0626,0.801876685434,3.1270892225713727
"C[NH+](C)CC[N-]S(=O)(=O)Cc1ccccc1
",0.0346,0.786734131238,4.1149110627609184
"C=C(C)C[C@@H]1CCC(=O)N1CCc1ccc(OC)cc1
",3.1949,0.7339056337450001,2.7144727124646426
"COc1cc(C#N)ccc1OCC[S@](=O)[C@H](C)c1ccc(Cl)cc1
",4.10898,0.7143451232539999,3.164903106162135
"CCC(C)(C)[NH+](C)Cc1ccc(C(=O)OC)cn1
",1.0715,0.806877254299,3.8218540738343503
"O=CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1
",-0.3783,0.702298597476,2.2277760465775103
"C=C(C)C(=O)Nc1cc(C(F)(F)F)ccc1N(CC)CC
",4.0662,0.800898006962,2.3971384456069953
"CC(C)CC[NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1
",0.9517,0.798930425817,4.589338191185576
"C[C@@]1(c2nc(-c3ccc(F)cn3)no2)CCC[NH2+]1
",0.8431,0.8696035229219999,4.190358141881688
"C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1ccnc(F)c1
",2.5458,0.664635787293,2.978595427432428
"COC1CCN(CC[NH2+]Cc2cnn(-c3ccccc3)n2)CC1
",0.4415,0.769124420394,3.2386010851910285
"COc1cccc2c1OC[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1C)C2
",3.03702,0.639396184886,2.781176185251301
"Fc1ccc(OCc2cnc(Cl)s2)cc1
",3.5146,0.804230763527,2.060522385351323
"Cc1cccc(CC(=O)O[C@H]2C(=O)OCC2(C)C)c1
",2.03232,0.785837306355,2.8451848546805625
"Cc1ccc(NC(=O)c2ccc(C)o2)c(C)c1
",3.45716,0.8381411848810001,1.7160901497619978
"CC(C)NC(=O)Cn1ccc2c(Cl)cccc21
",2.8193,0.887193647738,2.0131284476343367
"C[C@@H](c1nc(-c2ccccc2)no1)N1CC[NH+](Cc2cccc3c2OCO3)CC1
",1.927,0.718863808779,3.803173895839511
"O=C(NCC[C@@H](O)c1ccoc1)C(=O)Nc1ccccc1
",1.4580000000000002,0.733543803058,2.650259768274605
"O=C(Cc1ccccc1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.8042,0.93193080386,2.274141445291793
"Cc1cc(C)c(C(=O)N2CCC[C@](O)(C[NH+]3CCCC3)C2)cc1C
",1.25766,0.886031692193,4.012413486849677
"COc1ccccc1NC(=O)NCC1(Sc2ccccc2)CC1
",4.1416,0.805503579041,2.286420891854954
"C[C@H](O)[C@@H]1CCC[NH+](Cc2csc(-c3ccsc3)n2)C1
",2.0473,0.911113595123,4.748834138821667
"O=C(Nc1cccc(OC(F)F)c1)[C@H]1SCCc2ccccc21
",4.2571,0.8705234658580001,2.8950323543827032
"O=C(CCc1cscn1)Nc1cnn(-c2ccccc2F)c1
",3.0392,0.7780178773190001,2.361455328340604
"Cc1cc(C(=O)NCC(=O)NC(C)C)n(C)n1
",-0.01708,0.796391577603,2.1169065818405564
"Cc1c(C(=O)N2CCCC[C@H]2CNC(=O)c2ccccc2)cnn1C(C)C
",3.19712,0.8681253140090001,2.715085105631873
"CS[C@@H](C)CNS(=O)(=O)N1CCC(C(C)(C)C)CC1
",2.3304,0.848906737565,3.271886783674645
"C[C@H]([NH2+]CC(C)(C)S(C)(=O)=O)C1CCCCC1
",1.3418,0.821660960034,4.0187819604522215
"Cc1cnc(NC(=O)c2cnc([C@H]3CCCO3)s2)s1
",3.01182,0.935041064132,3.1797162102480714
"COc1cc(C)c(NC(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)cc1OC
",1.34342,0.787186775076,4.2518903032948
"Cc1ccc(C)c(S(=O)(=O)Cc2ccccc2C)c1
",3.58576,0.8356910672600001,1.843568470151736
"CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[C@@H]3CCCC[C@@H]3C1)C2=O
",2.5258,0.7673577227799999,3.6413243600572303
"CCN(CC)C(=O)c1cccc(NC(=O)CCc2nc3ccccc3[nH]2)c1
",3.6162,0.654902220146,2.0509209668330257
"O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1n[nH]c2ccccc12
",1.03,0.858614520905,3.2561898133976315
"COC[C@@H]([NH2+][C@H]1CCc2ccc(OC)cc2C1)C1CC1
",1.5409,0.863172222814,4.044261014476962
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)[C@@H]1C
",3.0473,0.737035485846,3.2092763290137345
"CCCS[C@@H]1CC[C@@]([NH2+]CC)(C(=O)[O-])C1
",-0.2459,0.709116266357,5.26421583171782
"CC[C@H](C)NC(=O)c1cccc(CNC(=O)c2cc(C)ccc2O)c1
",3.15892,0.7451441739,2.304524875657874
"Cc1ccc([C@@](C)(O)C2(C[NH3+])CCC(C)(C)CC2)cc1C
",3.33944,0.86482734355,3.8030639990438364
"Cc1nnsc1C(=O)NC[C@]1(O)CCc2ccccc2C1
",1.49632,0.909494841009,3.0987597682746064
"CC(C)c1nc(C(=O)NCc2cccc(Cl)c2)n[nH]1
",2.5115,0.901439104522,2.3598646184156635
"O=C(Cn1nnc2cc3c(cc2c1=O)OCCO3)N1CCc2ccccc21
",1.152,0.686658413978,2.432692660961683
"CN1CC2(CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)OC1=O
",2.8154,0.812385347765,2.892453900167702
"CCc1csc(NC(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)n1
",3.7275,0.7853817433600001,2.3806586781158927
"Cc1ccc([O-])c(CNc2ccc3c(c2)CCC(=O)N3)[nH+]1
",1.37952,0.902443302384,3.7114197742783226
"CC[C@@H](NS(=O)(=O)c1ccc(C(=O)OC)cc1)c1cccs1
",2.9643,0.813493709754,2.460823401624401
"C[C@H](C(=O)N[C@@H](Cc1cccs1)c1ccccn1)N1C(=O)NC(C)(C)C1=O
",2.262,0.746826612966,3.381305545296016
"CCC[NH2+][C@H](C)C(C)(C)C[NH+]1C[C@@H](C)[C@@H](C)C1
",0.5452,0.691856885501,6.207126587844275
"C[C@H]([NH2+]C/C=C/c1ccc(C#N)cc1)[C@@H](O)Cc1ccccc1
",2.12698,0.8260610558570001,3.6471307410472127
"C[C@H]1C[C@H](C)CCN1C(=O)NCC1CCN(S(C)(=O)=O)CC1
",1.4880000000000002,0.8599325721240001,3.138184325260136
"COCCNC(=O)c1sc(COc2ccc(Cl)c(C)c2)nc1C
",3.3685400000000003,0.759521426476,2.185732801819988
"Cc1c(CNC(=O)C2C[C@H](C)O[C@@H](C)C2)oc2ccccc12
",3.56102,0.92002945273,3.2302949704214265
"[NH3+]C[C@@H]1CCC[C@H]1OC(=O)Nc1cc(Cl)ccc1Cl
",2.9525,0.8929156905600001,3.4727068201610294
"COCCNC(=O)NC(=O)CSc1ccc(N)nc1
",0.2281,0.522235355388,2.3045818898235013
"N#CCOc1cccc(CC(=O)NCc2cn(-c3ccccc3)nn2)c1
",2.02858,0.7091804717069999,2.238664307277425
"O=S(=O)(CCC1CC1)NC[C@H](O)c1ccncc1
",0.8345,0.781262421599,2.884744650757426
"Cc1cc(C#CCO)ccc1O[C@H]1CCOC2(CCC2)C1
",2.8193200000000003,0.8440489264650001,3.6748682238093484
"CCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)sc2c1CC[C@@H](C)C2
",4.4243,0.772934301595,4.178433499527846
"CC(=O)N[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(F)c3)n2)C1
",1.7521,0.939231376698,2.680613702963676
"COc1ccc(-n2c(C)nc3ccc(O)c(C[NH+](C)C)c3c2=O)cc1
",1.05282,0.755126756953,3.025161604069618
"CCc1ccc(CN(C)C(=O)[C@@H]2CCC(=O)N(CC3CCCCC3)C2)cc1
",4.0263,0.731328070074,2.693814247542596
"COc1ccc(C(=O)NCC[C@@H](C)c2ccccc2)nn1
",2.4088,0.885071932239,2.507948999043835
"N#Cc1ccc(-c2noc(-c3cc4c(OC(F)F)cccc4[nH]3)n2)nc1
",3.75298,0.5820342534849999,2.7184990279251995
"CCNC(=O)c1ccc(CNC(=O)Cc2c(Cl)cccc2Cl)cc1
",3.602,0.8012030006540001,1.8275398074343359
"Cc1cccc(C(=O)NCC(=O)N[C@@H]2CCCc3ccc(F)cc32)c1
",3.05772,0.888194465959,2.4600877848858165
"CCSC1=C(C#N)[C@H](CC(C)C)C2=C(CCCC2=O)N1
",3.74728,0.8316508649240001,3.50941439078632
"C[C@@H](c1ccc(F)c(F)c1)[S@](=O)CCCCC#N
",3.46838,0.727168986901,3.5282432857450416
"O=c1[nH]cccc1-c1cccc(C(F)(F)F)c1
",3.0607,0.8050610660340001,2.0441438322497216
"C[C@H](c1ccncn1)n1cnc(-c2ccccc2)c1-c1ccc2c(c1)OCCO2
",4.3876,0.500072481754,3.0291207652491714
"Cc1ccc(N2C(=O)/C(=C\c3ccc(C#N)cc3)NC2=S)cc1C
",3.43732,0.661474558165,2.330328785620328
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ccnc(OC(C)(C)C)c2)C1
",1.0543,0.886143100971,4.090571248337058
"CNC(=O)[C@@H]1C[NH2+]CCN1CCc1ccccc1
",-0.7773,0.7680611015009999,3.5577433489822785
"Cc1cc(/C=C(\C#N)C(=O)NC(C2CC2)C2CC2)c(C)n1C[C@@H]1CCCO1
",3.4957199999999995,0.57915113078,3.284767494295842
"CCO[C@H](C)C(=O)N1C[C@H](C)Oc2ccc(Cl)cc21
",2.8789,0.849411419454,3.1054271897044057
"CC1(C)CC(=O)N(CCCCCCS)C1=O
",2.2617,0.44220289932,2.575752768729369
"CCc1cccc2c(C3=CCN(c4ccc(S(C)(=O)=O)cc4S(C)(=O)=O)CC3)c[nH]c12
",3.831,0.608292443376,2.767358444210627
"CCOc1ccc(NC(=O)N2CC(=O)N(CC(=O)N[C@@H]3CCCc4ccccc43)c3ccccc32)cc1
",4.6642,0.494164704568,2.874324889730284
"COc1ccc(C(=O)O/N=C(/N)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
",3.5819,0.254913041732,2.375509879496164
"CCC1(c2nc3cc(C#N)ccc3n2C)CCCC1
",3.66678,0.797071725111,2.6697591999347736
"COc1cc(Cl)c(C)cc1NC(=O)NCc1ncn(C)n1
",2.10722,0.909653650902,2.4874558220236818
"N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC=NN12
",1.64117,0.76690889633,2.9846720204475954
"CNC(=O)C[C@H](C[NH3+])Nc1ccccc1Cl
",0.4985,0.7181306889869999,3.254716231582377
"CC[C@H](C)[NH2+][C@H]1CCN(c2ccc(Cl)c(F)c2)C1
",2.4197,0.89162592479,4.045408547911449
"C[C@H]([NH2+]CC(C)(C)S(C)(=O)=O)c1ccc(F)c(F)c1
",1.4124,0.901205811488,3.870409785244504
"COC(=O)[C@@H]1CN([C@@H]2CCCC[C@H]2C)CCC1=O
",1.6291,0.558853006896,3.420903721676786
"C[C@@H](C1CC1)N(C(=O)NCCCc1ccccc1)C1CC1
",3.5917,0.744274078178,2.60567472264227
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)c3cc(F)cc4[nH]cnc34)CC2)S1
",0.0317,0.784785017119,3.941534537116735
"CCOc1ccc(F)c(C(=O)NC[C@@H]2CC[NH+](CC(C)C)C2)c1F
",1.6541,0.798640111093,4.187139156678781
"Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)N1CCO[C@@H](c2ccccc2)C1
",3.63332,0.638702821438,2.804109108143191
"Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC1CCCCCC1
",4.3875199999999985,0.695235770675,1.9543113421310192
"Cc1ncc2c(c1CNC(=O)[C@@H]1C=c3ccccc3=[NH+]1)CCN(C(=O)c1cc3c([nH]c1=O)CCCC3)C2
",-0.66508,0.464702069604,4.0546603318582495
"Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)c1C
",4.6725400000000015,0.5452107256059999,2.2053276630058587
"C[C@H](CNC(=O)N[C@@H](CO)c1ccc(Cl)cc1)Oc1ccccc1F
",3.2792,0.692043430272,2.847147698755517
"CCCOc1ccc(C2=C[C@@H](C(=O)N/N=C/C3=c4ccccc4=[NH+]C3)NN2)cc1
",-1.0406,0.377723114491,4.163235322757326
"CCOc1ccc(-n2c(SCC#N)nc3ccccc32)cc1
",4.03988,0.643268439399,2.0838183091098337
"C[NH+]1CCN(CCCNC(=O)Cc2ccc(N3CCCC3=O)cc2)CC1
",-0.3075,0.680217295958,3.0718454894636613
"C[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2C(N)=O)C1
",2.8984,0.6524999802100001,2.8928347355279147
"Cc1cnc(CCNC(=O)c2cc(C)n(-c3ccccc3)n2)s1
",2.91814,0.777301744575,2.302037675071736
"Cc1ccc(C(=O)NNC(=O)C2CCC2)c(C)c1
",1.86454,0.7875828857430001,1.813387482506828
"O=C(COCCC[C@@H]1CCCC[NH2+]1)c1ccco1
",1.375,0.5951791842140001,4.038881922165265
"C/C(=N\NC(=O)C1CCCCC1)c1ccc(C)s1
",3.47702,0.644405569089,2.2657928015575277
"COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)C(C)C)o2)cc1
",2.998,0.7757998757089999,2.533786593893192
"Cc1ccc(CN(C(=O)CSc2n[nH]c(=O)n2C)C2CC2)o1
",1.29312,0.81956540625,2.5939909486117263
"COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(OC)cc(OC)c1
",4.4712,0.5944199420740001,2.083203260339392
"COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F
",1.9465,0.868140329699,1.9463714341098333
"COC(=O)C1=C(C)C(C(=O)[C@@H](C)Sc2nnc(C3CC3)n2C)=N[C@H]1C
",2.0748,0.571191366692,3.789045304135212
"C[C@@H]1c2ccccc2O[C@@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1
",1.2979,0.918608346683,4.581304018256244
"O=C(N[C@@H](CO)c1ccccc1F)c1cnccn1
",1.0791,0.874707650542,2.607549450341313
"COc1cccc2c1OC[C@H](Cc1ccccc1S(N)(=O)=O)C2
",2.1364,0.932960874466,2.8381876959642
"O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(F)cc1)Nc1ccccc1
",4.1919,0.587571775717,2.4818779931907287
"COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)cc1OC
",3.07032,0.745943162983,2.031720482385966
"C[C@H]1CCc2c(sc3ncn(CC(=O)OCCOc4ccccc4)c(=O)c23)C1
",3.205,0.463958872063,2.7674542053256115
"COc1ccccc1NC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1
",4.8564,0.703471542969,1.764636612725596
"CCC[NH+](Cc1ccccc1O)C[C@H]1CCCN(S(C)(=O)=O)C1
",0.8587,0.785246923855,4.096546606431828
"C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(C)cc1
",2.68762,0.7448985495270001,2.4811220819706317
"CN(Cc1ccc2c(c1)OCO2)C(=O)NCc1nnc2ccccn12
",1.7996,0.789348598567,2.378039434279909
"CCCCNC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCCC2
",5.0625,0.64932758794,2.085677306511478
"C#Cc1cccc(NC(=O)CN/C(N[C@H]2CC[NH+](C3CCCC3)C2)=[NH+]/C)c1
",-1.5482,0.26282875866300004,4.875342965414358
"O=C(NCC1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
",3.8026,0.746277173361,2.23316235741866
"C=CCOc1ccc(C2=NO[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1
",3.1543,0.768388880969,2.853963523649565
"Cc1sc2nc(CC(=O)c3ccc(F)c(Cl)c3)[nH]c(=O)c2c1C
",3.81934,0.70774184799,2.37346284989691
"CCCN(Cc1ccsc1)C(=O)c1ccc2nsnc2c1
",3.8052,0.6968033234450001,2.4391147427524706
"CC(C)CC(=O)NC(C)(C)c1ccc(Br)cc1
",3.8465,0.870225093206,2.112940427994402
"Cc1nnc([C@H]2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)s1
",1.55462,0.921205384721,2.9185336144284517
"O=C1S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1
",4.4891,0.437468768391,2.18241053074088
"CC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2cnc3sccc3c2=O)cs1
",4.26424,0.483495257851,2.6319298426178737
"CC(C)c1c(C(=O)[O-])cnn1CCC#N
",0.28368000000000004,0.724908907727,3.244381580342377
"Cc1cccc(Oc2ccccc2NC(=O)[C@H]2CCO[C@H]2C)c1
",4.15082,0.886819132612,2.8707076641241365
"CCC1(CNC(=O)c2c(O)cccc2O)CC1
",2.0178,0.7510769785079999,2.444720427994401
"COc1nccc(N[C@H]2CC(=O)N(CC(C)(C)C)C2)c1C#N
",2.02078,0.924821975396,3.2559625819522697
"C[C@@H]1CCC[NH+](Cc2nc3cc(N)ccc3o2)CC1
",1.6149,0.8136979078990001,4.437068303206287
"C[C@H]1CCCN(C(=O)c2cn(C)nc2C(=O)[O-])C1
",-0.3443,0.744645794965,3.213684901934821
"COc1ccc(CC(=O)N2CC[C@H](c3nc(C)ncc3-c3ccccn3)C2)cc1OC
",3.42282,0.597953822765,2.866505478065404
"Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c(C)n1C[C@@H]1CCCO1
",5.23434,0.192913299297,3.0293225455786947
"CC(C)C[C@H](O)CNC(=O)Nc1ccc(-c2csnn2)cc1
",2.7336,0.759666585324,2.8295658822004075
"NC(=O)CCC(=O)N1CCCC(c2ccccc2)(c2ccccc2)C1
",2.8606,0.905556647195,2.2186300823304883
"CC(C)C[C@@H]1COCCN1CCS(=O)(=O)c1ccc(C#N)cc1
",2.07888,0.7986783647300001,2.9854221708162694
"Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)NC[C@H]2CCCCO2)cc1
",2.11294,0.82512471199,2.6860244522749106
"Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)cc1
",3.15382,0.847609878865,2.809783098304792
"C[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1N)c1ccccc1
",3.0784,0.506008907916,2.9369879247267274
"Cc1ccc2c(CC(=O)N3CCC[C@H](n4cc[nH+]c4C)C3)c[nH]c2c1
",2.80654,0.77988017023,3.6290350763267702
"CC(C)(C)N(CC(=O)[O-])C(=O)NCCc1c[nH+]c[nH]1
",-1.0687,0.747371812557,4.285015459361621
"COc1cc(C)c(C[NH2+]Cc2cccc(C)c2)cc1OC
",2.5842400000000003,0.883393329046,2.8315108955299513
"C[C@H]1CN(C(=O)C2(C)CCCC2)C[C@@H](C)O1
",2.2025,0.686406128234,3.226898534330802
"CC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2Cl)C[C@@H]1c1ccccc1
",4.3581,0.7524511574860001,2.8071218817720687
"CCOC(=O)[C@](C)(O)C1CCSCC1
",1.4437,0.735570871451,3.5336383124819424
"CC(=O)NCCNc1cc(C)c2ccc(Cl)cc2n1
",2.7446200000000003,0.840719165167,2.1142233992574635
"COc1ccc(NC(C)=O)c(NCc2noc(-c3ccsc3)n2)c1
",3.3772,0.6986937870029999,2.4199150782375103
"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)Nc1ccc(C(C)=O)c(C)c1
",2.62232,0.702188020986,2.7415071597105154
"CSc1ccccc1NC(=O)[C@H]1CCc2sc(NC(=O)c3ccccc3)nc21
",4.7858,0.56858984504,2.727440530111936
"COc1ccc(C2=CN=[NH+][C@H]2c2ccc(OCc3ccccc3F)cc2O)cc1OC
",3.7561,0.591561799358,3.4215542248242627
"CS(=O)(=O)[C@H]1CCC[C@H]([NH2+][C@@H]2CCOc3ccccc32)C1
",1.4294,0.927992441712,4.391115916117038
"O=c1c(I)coc2ccc(F)cc12
",2.5367,0.696712916684,2.5010012884703645
"Cc1[nH+]ccn1CCCCNC(=O)/C=C/c1ccnc(Cl)c1
",2.2688200000000003,0.484258701186,3.4224244560878563
"CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C1=O
",3.24658,0.687482451252,3.13129860727506
"Cc1nc([C@H]2CCCN2C(=O)c2ccc(N3CCNC3=O)cc2)no1
",1.88492,0.926021937571,2.960815845557539
"O=C(Nc1ccccc1)c1cccc(N2C(=O)CCS2(=O)=O)c1
",2.0054,0.937590002821,2.0786633232696925
"CCc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1
",2.3819,0.856122471192,3.7035749957884985
"O=C(C[C@@H]1CCCO1)NCCc1ccc2c(c1)CCO2
",1.8493,0.897723188301,2.616924211812752
"CC[C@@H](NC(=O)c1ccc2ncccc2c1)C(=O)N1CCOCC1
",1.602,0.933954178408,2.517704436782285
"CC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1
",5.5871900000000005,0.177673178829,2.80546007735561
"O=C(NCc1ccncc1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
",4.4792,0.450426355271,2.1151516223211964
"CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCc2ccc(O)cc2C1
",3.1216,0.842990681451,2.805665108049052
"CN(C)S(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1
",2.8513,0.690988207376,2.439700878483676
"CC[NH2+][C@H](c1ccc(F)cc1C)[C@]1(C)CCCO1
",2.32762,0.875260284014,4.291321778680677
"CCC[C@@H]1CC[C@H]([NH2+]CC)[C@H](Cc2nc(C)cs2)C1
",3.16232,0.8405727730789999,4.508042264850414
"COc1ccc(F)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O
",2.4591,0.8466762962800001,1.8435668405722476
"CCCCn1c(CN2CCOc3ccc(Cl)cc3C2)cnc1S(=O)(=O)CC
",3.5248,0.680797749261,2.595500253335997
"C[C@H](CS[C@H]1CCOC2(CCCCC2)C1)C(=O)[O-]
",1.9875,0.7884686913779999,4.590752451409991
"Clc1cnnc(Br)c1Cl
",2.5459,0.679859240552,3.139081853379404
"O=C1CN(C(=O)C2CCN(c3ccc(Cl)nn3)CC2)c2ccccc2N1
",2.3317,0.877217216705,2.4242350279251994
"C[C@H](N/C=C1/C(=O)NC(=O)c2ccccc21)[C@@H](C)c1ccccc1
",3.0793,0.664052905948,3.070847301475162
"COC(=O)c1cncc(Oc2ccc(C)cc2N)n1
",1.94612,0.672960899245,2.292436461666753
"CON(C)C(=O)c1c(C)nn(Cc2ccccc2)c1Cl
",2.52662,0.8126909169959999,2.198932578608222
"O=C(Cn1[nH]c(=O)ccc1=O)Nc1cccc2cccnc12
",0.7235,0.756838349178,2.2793783022417013
"CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)[C@H]2CCCCO2)C1
",4.27,0.700064289352,3.4198105748737024
"COc1cc(/C=N/O)ccc1COc1ccc(NC(C)=O)cc1
",3.0407,0.482250827529,2.026508056997504
"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cccc2ccccc12
",3.6545,0.503528617962,2.4424319530955683
"CCOC(=O)[C@]1(NC)CC[C@@H](Sc2cc(C)ccc2C)C1
",3.4693400000000003,0.827108092655,3.540544933333134
"COc1ccc(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1OC
",3.7856,0.493083003201,2.058762774638181
"O=C(NCc1nnc2ccccn12)Nc1cc(-c2ccccc2)on1
",2.7060000000000004,0.595158887146,2.307429406654812
"CC(C)c1nnc(NC(=O)CCc2nc(-c3ccsc3)no2)s1
",3.3443,0.719744848936,2.5214257869598478
"CCN(Cc1cccc(C)c1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1
",2.70912,0.7967593029979999,2.155864828234783
"O=C1N=C2NC3=C(C(=O)CCC3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1
",2.4075,0.7738577568780001,3.780483048081496
"COc1ccc(CC(=O)N2CCC3(CC2)OCCS3)cc1OC
",2.3284,0.8449310796799999,3.0975260606764103
"C#CC[C@@H](OC(=O)[C@@H](C)c1c(C)noc1C)C1CC1
",2.74004,0.6006937396850001,3.867998735127306
"C[C@H]1CN(Cc2cc(F)c(F)cc2F)CC[NH2+]1
",0.8714,0.778313822358,3.8687372468679353
"COc1ccc(Cl)c(NC(=O)C(=O)NC[C@H](O)c2ccccc2F)c1
",2.276,0.709726259067,2.4843543070960017
"CC(C)(C)c1n[nH]cc1CN1CCO[C@H](C#N)C1
",1.43158,0.8683926810299999,3.882157881526657
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)n[nH]1
",2.3534,0.5949117781759999,2.0955121245840083
"O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCC(OCc2ccc(F)cc2)CC1
",4.1763,0.675394608715,2.258827009433313
"Cc1ccccc1NNC(=O)[C@H]1CCO[C@H]1C
",1.86312,0.7899303924169999,3.1584873576062424
"Cc1nn(C)c(C)c1NC(=O)[C@H]1C[C@@H]1C
",1.63144,0.807696423061,2.8902595898358765
"C[C@@H](Sc1nc2c(cc1C#N)CCC2)C(=O)[O-]
",0.67248,0.7467691005629999,3.4878442845111417
"CCC(CC)C(=O)N1CCC(NC(=O)c2ccc(OC(C)(C)C)cc2)CC1
",4.0209,0.788759558885,2.193206211318273
"c1ccc(OCCn2ccnc2-c2cc3n(n2)CCC[NH2+]C3)cc1
",1.2927,0.778030021124,3.3335558809130963
"C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
",-1.7917,0.544984556284,3.1428804047723338
"Cc1cccc2c(CCNC(=O)N(C)Cc3ccccc3O)c[nH]c12
",3.5660199999999995,0.649984570631,2.2813587117996117
"O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)C1CCC1
",4.2448,0.75902708613,1.924433654145714
"COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(C)o2)cc1
",3.17742,0.583125315798,3.0074111308068714
"C[C@H]1CCC[C@H]1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
",3.3002,0.882996094903,3.5098808798475165
"Cc1ccc(N2CCC[C@H](NC(=O)N(C)C[C@@H]3CC[NH+](C)C3)C2=O)cc1
",0.66642,0.8449756093080001,4.179432680828195
"Cc1nc2sc3c(NC[C@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2
",3.99012,0.710494789934,3.43034205050886
"CC1(C)CCC[C@H]1NC(=O)C(=O)Nc1ccc(OC2CCC2)c(F)c1
",3.3904,0.8036760942710001,2.968391765289981
"Cc1ccc2nc([C@@H]3CCCN3C(=O)CCc3ccsc3)[nH]c2c1
",4.22912,0.7421798778540001,2.7957499408434434
"C=CCN(CC=C)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O
",0.3906,0.7843524142460001,2.760019079271125
"C[NH2+][C@H](Cc1ccncc1)[C@@H]1CCOC2(CCSCC2)C1
",1.8783,0.928761315661,4.894179843047736
"CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cccc2c1OC(F)(F)O2
",0.329,0.853890565063,4.059562231431828
"O=C(N[C@H]1CCC[C@@H](C2CC2)C1)[C@@H]1CCCN1C(=O)c1ccccn1
",2.7712,0.910590731922,3.1771246857076667
"CCCCN(C)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1
",1.1946,0.566482574808,2.6997865798380687
"N#Cc1ccc(CNCC(=O)NCCc2ccccc2)cc1
",2.00678,0.824601279629,1.794559174494449
"COCc1nn2c(c1-c1cccc(Cl)c1)NC(=O)[C@@H]2CC(=O)Nc1ccc2c(c1)OCO2
",3.6006,0.5746503754819999,3.2756472547868665
"O=C(Cn1nc([O-])c2ccccc2c1=O)Nc1ccc2c(c1)CC(=O)N2
",0.6034,0.7317688160879999,2.64091368904786
"O=C(NCCCNc1ccccc1)NC[C@@H]1Cc2ccccc2O1
",2.7915,0.681871154149,2.4876424837934508
"COc1ccc(-n2ccc(C(=O)N[C@H]3CCCn4c(C)nnc43)n2)cc1
",2.04572,0.7800251225429999,2.926624252690712
"COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@@H](C#N)C2)cc1OC
",4.963,0.578967735907,2.8722549211888553
"O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)c1c[nH]c2ccc(F)cc12
",2.4036,0.6471612440169999,3.3136345615482163
"Cc1ncsc1CN(C1CC1)[C@H](C)CS(C)(=O)=O
",1.84902,0.8066801639550001,3.385648304603581
"O[C@@H](CSc1nnc(NC2CC2)s1)c1ccccc1Cl
",3.5915,0.7741905499889999,2.8403864776468293
"Cc1cccc(Cl)c1NC(=O)c1nn(-c2ccccc2)c(C)cc1=O
",3.75504,0.756668313108,2.038081565846971
"CCc1nsc(Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)n1
",2.9616,0.877710087673,2.794481235798424
"C[C@H]1CCN(C(=O)[C@@H](C)OCC2CC2)C[C@@H]1O
",1.0308,0.810579558723,3.404904830702684
"O=C(NC1(c2nc(-c3cnccn3)no2)CCCCC1)c1cc2cc(Cl)ccc2[nH]1
",4.2507,0.487809344612,2.8882815502207086
"Cc1ccc([C@@H]2C[C@@H]2CO)cc1
",2.09082,0.708560655753,2.629313977445017
"COCC(=O)N1CC[C@H](Cc2cnc3ccccc3c2)C1
",2.2722,0.8664494372660001,2.5710942323351347
"CCC[NH2+][C@]1(C(N)=O)CCC[C@H](Sc2cc(C)nn2C)C1
",0.96072,0.8332148787289999,4.740796392219076
"CN1C[C@H](NC(=O)c2cc(Cl)ccc2O)CCC1=O
",1.3962,0.8703550007430001,2.5955440262781937
"N#Cc1c(F)cccc1N(CC1CC[NH2+]CC1)C1CC1
",1.63958,0.914506459339,3.6652477791971063
"Cc1noc(Cl)c1CC(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.51342,0.711567388282,4.463149035653497
"C[C@H](O)CC(C)(C)CNC(=O)c1cccc(-n2cnnn2)c1
",1.1892,0.846181246161,2.948639290653404
"O=C(NCCc1nnc2ccccn12)C(=O)Nc1ccc2[nH]ccc2c1
",1.508,0.49094004193,2.4177807040385595
"C=CCn1cc(CN2CC=C(n3c(=O)[nH]c4ccccc43)CC2)c(C)n1
",2.76732,0.716664315605,2.927134720232893
"O=C1CCCN1c1ccc(C(=O)N2CCCc3ccccc32)cc1
",3.4064,0.8335839359970001,1.97388972706694
"CC(C)CC1=C[C@H]([C@@H]2NN[C@H]3SC(c4cccc(Br)c4)=NN32)N=N1
",3.6414,0.779178436749,4.830966705026062
"C[C@@H](Sc1ncc(CO)n1C)C(=O)Nc1ccccc1Cl
",2.6851,0.825937137702,2.6531140653568333
"CN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",4.1769,0.700188771823,1.970160806590609
"Cc1cc(C)c(NC(=O)CSc2n[nH]c(N)n2)c(Cl)c1
",2.38794,0.753645328195,2.358289221964865
"O=C1CN(c2ccc(I)cc2)C(=O)CN1/N=C\c1ccc([N+](=O)[O-])o1
",2.0017,0.305569665744,2.964118269143676
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc([S-])s1
",1.732,0.616894860517,4.403207519767627
"COC(=O)c1ccccc1NC(=O)COc1cc(C)nc(N2CCCC2)n1
",2.18932,0.7814619359999999,2.161352135664196
"CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)Nc1cccc(C(C)=O)c1
",4.4403,0.7159154271349999,2.7987361841831326
"CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](C)CC2)c(C)o1
",1.75832,0.928524597005,2.875204990946669
"CN(CC(C)(C)O)c1nc(Cl)nc(-n2cncn2)n1
",0.3128,0.882995221585,2.9944527896783626
"CCS(=O)(=O)C[C@H](C)N(C)Cc1c(C)n(C)n(-c2ccccc2)c1=O
",1.73942,0.755391120642,3.1140904724232112
"Cc1cccc(COc2cccc(NC(=O)N[C@H](C(N)=O)C(C)(C)C)c2)c1
",3.59552,0.7079976299070001,2.5225186377469857
"CCC[NH2+][C@H]1CCC[C@H](OCCC(C)(C)C)C1
",2.7238,0.75752747949,4.458680299504769
"CCOc1ccc(C(=O)N2c3ccccc3C[C@H]2C(N)=O)cc1OCC
",2.5408,0.862652523022,2.5397049523745885
"O=C(c1ccnc2ccccc12)N1CCN(c2ncccc2F)CC1
",2.7313,0.718346252953,2.058811615523324
"COc1ccc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1
",4.3003,0.344891320752,3.1516416041072595
"CN(Cc1nccs1)S(=O)(=O)c1ccc([N+](=O)[O-])s1
",1.9335,0.623441629697,2.786480896187239
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1C[C@@H]1c1ccccc1C
",2.90372,0.932683172834,3.5713439625511434
"COc1ccc(CC(=O)CCC(F)(F)F)cn1
",2.5443,0.80073049737,2.34503113033554
"Cc1cc(N)nc(-c2ccoc2)n1
",1.62722,0.7210077292139999,2.5335420369111135
"FC(F)(F)CN(Cc1coc(-c2cccs2)n1)C1CCCC1
",4.71,0.7597041885340001,2.671083796747196
"O=C([O-])c1ccccc1C(=O)NCCN1CCOCC1
",-0.8879,0.79135501745,2.294753042355
"Cc1cc(C[NH2+][C@H](c2ccccn2)C2CCCC2)ccc1F
",3.52402,0.878266325517,3.5278341204138077
"O=C(c1cnc([C@H]2CCCO2)s1)N1CCc2c(Cl)cccc21
",3.8509,0.810844072085,3.1777600819522687
"Cc1nc(CNC(=O)Nc2ccc(OC(C)C)c(C)c2)c(C)s1
",4.17726,0.8289559989759999,2.336207904841965
"CC(=O)NCCn1c(=O)n(Cc2ccccc2)c2cccnc21
",1.3824,0.782159360155,2.074782430316491
"C[C@@H](NC(=O)CS(=O)(=O)c1nncn1C)c1ccc(Br)cc1
",1.2287,0.8430330904800001,2.948169505029192
"C#CCNC(=O)c1ccc(N(C)Cc2ccc(F)cc2)nc1
",2.2201,0.8630824607170001,2.2521129353505285
"CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1
",3.7696,0.599838139317,2.7142114506019013
"CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc3cccnc23)C1
",5.1408,0.444933428875,2.9245076076363286
"C[C@H](CC#N)NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",2.67388,0.8603452541009999,2.4912769111317488
"COc1ccc(-c2nc(C[NH+]3CCN(C[C@H](C)O)CC3)no2)cc1
",-0.1735,0.7889160154709999,3.8657138013307817
"Cc1ccccc1OCCN1CCN(CC(=O)NC2CC2)CC1
",1.27002,0.832073353883,1.860330682064744
"C[C@@H]1CN([C@@H](CCS(C)(=O)=O)C(=O)[O-])S(=O)(=O)C1
",-2.1789,0.605235208405,4.402220440888035
"NC(=O)[C@@]1([NH2+]C2CC2)CCC[C@H]1CCO[C@@H]1CCOC1
",-0.068,0.7071479974089999,4.803137321845538
"CCn1c(N)nc2cc(C(=O)NC3CCC3)cnc21
",1.3157,0.879714887256,2.3240187548452718
"C=CCNC(=O)C(=O)NCC1(c2ccccc2OC)CCOCC1
",1.1618,0.613007314599,2.506505654668752
"Cc1nc2cc(NC(=O)N[C@@H]3CCC[NH+](Cc4cccnc4)C3)ccc2s1
",2.36872,0.649222637369,4.0142753525014685
"CCCCN1C(=O)S[C@@H](Nc2ccc(OCC)cc2)C1=O
",3.3188,0.822165640806,2.71659884259012
"COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1
",2.8166,0.641537885492,2.334511828062208
"Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(SCC(=O)[O-])c1C
",2.62124,0.6297578188449999,2.7170216588299123
"CC(C)(C)S(=O)(=O)CCNC(=O)N1CCC[C@H]1CO
",0.366,0.800756067569,2.9819233990592604
"C[C@@H](CC(=O)N1CCOCC1)[NH2+][C@@H](C)[C@H](O)c1ccc(F)c(F)c1
",0.5875,0.80947478567,3.9774844003741916
"Cc1ccc(OCCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1C
",4.98234,0.348259271527,2.2120390928613
"O=C(NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
",4.0846,0.516578457315,1.8948320855652625
"C[NH2+][C@@H]1CCC[C@H]1CCS(=O)(=O)c1ccc(F)cc1
",1.3514,0.839866876921,3.826405513920101
"CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C
",3.09504,0.792898261302,3.4651575888654067
"COc1ccc(NC(=S)N[C@H](C)c2ccccc2)c(OC)c1
",3.7514,0.798495679217,2.196863648949787
"CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NC(=O)c2ccccn2)cc1
",3.1837,0.648233054956,1.9701346662223536
"CC[C@H](NCC(=O)NC)c1ccccc1O
",1.1789,0.709447496498,2.577730567246711
"O=C([O-])CC1(Nc2ccc(C(F)(F)F)cc2)CCC1
",2.18,0.916484002826,2.7888407987281383
"Cc1ccc([C@@H](C)Nc2snc(C)c2C(=O)[O-])cc1F
",2.43564,0.939814614089,3.376906045797976
"CCC/C([O-])=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
",1.4958,0.357243348732,2.9559646358322103
"COCCCNC(=O)Cn1c(C)cc(=O)n2nc(-c3cccs3)nc12
",1.08062,0.6446106092589999,2.6054425687876943
"CCc1noc(C)c1C(=O)Nc1scnc1-c1ccc(F)cc1
",4.06032,0.75390926447,2.4671544475300458
"O=C(Nc1ccccc1)c1sc2ccccc2c1[O-]
",3.2272,0.763348176406,2.2103809714965443
"C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H](Cc1ccccc1)C1CC1
",3.8053,0.851700569911,3.019036215502311
"CCC[NH+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)sc2C1
",2.4130000000000003,0.669445075039,4.226338653465423
"COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2cccc3cc(C)cnc23)cc1
",4.62922,0.432283665431,2.2641512190953894
"O=C(CBr)c1cccc2ncccc12
",2.8124,0.6015783550720001,1.9558109703075228
"CC(=O)N1C[C@H](C(=O)NCc2cccc(C)c2)CC[C@@H]1c1ccc(F)c(C)c1
",4.05854,0.835226757925,2.930503246463852
"CCOc1cc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)ccc1O
",2.3243,0.5876148139,2.380089572623744
"CCC[C@](C)(C[NH3+])C[NH+]1C[C@@H](C)[C@@H](C)C1
",0.2054,0.671900740784,6.0380265863460965
"CCOC(=O)c1ccc(C[NH+]2CC[C@H](Oc3cccnc3)C2)o1
",1.0875,0.818708897668,4.166870924744112
"O=C(Nc1cccc(F)c1)[C@H]1CCCC[C@H]1C(=O)OCCF
",3.0833,0.839887798352,2.913796459255172
"O=C1CCC(=O)N1CC[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)C1CC1
",2.1569,0.8085387619600001,3.731947991788335
"O=C(C[C@@H]1CCC[NH2+]1)c1ccc(F)c(F)c1
",1.2634,0.7824847068809999,3.895946930883075
"CC[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)c1c(C)nn(C)c1C
",3.0198400000000003,0.907266431352,2.7137150682860742
"Cn1ccnc1-c1ccc(-c2[nH+]ccn2C)cc1
",1.9067,0.676751796612,3.4023426449268257
"COc1cccc(C(=O)C[NH+](C)CCc2cccs2)c1
",1.6968,0.793164966427,3.500471497889744
"O=C(/C=C/c1ccc2c(c1)CCO2)Nc1cc([N+](=O)[O-])ccc1F
",3.3207,0.520677944292,2.2537705867954494
"C[C@@H](C1CC1)n1nccc1NC(=O)CSc1cccc[n+]1[O-]
",2.2183,0.504701778446,3.2771852370391183
"Cn1c(SCCCCCO)nc2cc(Cl)ccc21
",3.4814,0.637474836813,2.158286919204583
"O=C(CN1CSCC1=O)NCc1nc(-c2ccc(F)cc2)n[nH]1
",0.7599,0.8558342930760001,2.5848810317150916
"Cn1c(-c2cccc3c2OC(C)(C)C3)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
",2.8521,0.567168349177,2.647812675272128
"CCSc1ccc(NC(=O)NCCc2nccn2C(F)F)cn1
",3.1494,0.7486411240180001,2.642587346938333
"CC[NH+](Cc1cnn(C)c1)[C@H]1CCC[C@H](C2CC2)C1
",1.7937,0.864708103234,4.651060213568362
"O=C(C[C@@H]1CCS(=O)(=O)C1)OCC1CC[NH+](Cc2ccccc2)CC1
",0.8495,0.770288341988,3.945486999403694
"C[C@@H](c1ccccn1)N(C)C(=O)Nc1cccc(C2SCCS2)c1
",4.7851,0.8152068392820001,3.043798082267237
"C[C@H](Cn1cncn1)NC(=O)NCC1(c2ccc(F)cc2F)CC1
",1.9758,0.8523410345999999,3.095068595919709
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCOc1cccc(F)c1
",3.50644,0.600786178427,2.1127375446626626
"Cc1ccc(-n2cc(C[NH2+]CCc3c[nH]cn3)c(-c3cccc(C)c3)n2)cc1
",3.18534,0.482389901281,3.2214141112667907
"COc1c(F)cc(NC(=O)C(=O)N2CC[C@H](OCCC(C)C)C2)cc1F
",2.5755,0.780026066865,2.95530352463004
"CC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
",3.0758,0.65350838398,2.774706237849127
"Cc1noc(C)c1COc1cccc(C(=O)N(C)CCC(C)C)c1
",3.98854,0.743124870956,2.196492244549459
"C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)c1cccnc1
",2.8931,0.670485190805,2.7181636754735297
"C[C@H]1CCCC[C@H]1[NH+]1CCC(NCC2([NH+]3CCCCC3)CCOCC2)CC1
",0.82,0.671041721236,5.473341352988324
"COc1ccc([C@@H]2Oc3ccc(C)cc3C3=Nc4ncnn4[C@@H](c4cccs4)[C@@H]32)cc1OC
",5.13892,0.407023587124,3.6977534372368366
"CCOC(=O)N1CCC(N/C(NCC2CC[NH+](C)CC2)=[NH+]\C)CC1
",-2.2224,0.366307374631,4.113938233854272
"CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[N+](C)(C)C)CCC[C@@]21C
",5.5265,0.622719960866,3.881358235769564
"CCC(CC)[NH+]1C[C@](C)(CC)NCC[C@@H]1C
",1.6104,0.752351249278,5.295954617187047
"C[C@@H]1CN(C(=O)Cn2c(=O)oc3ccccc32)c2ccccc2S1
",3.1219,0.709742358134,2.8613077812638927
"Cc1cc(C)cc([C@@H](O)C[NH+](C)[C@@H](C)c2ccccn2)c1
",2.00774,0.886091616153,4.10076143335842
"CC#Cc1n[nH]c2ncnc(N)c12
",0.3065,0.5745366467149999,3.4357911013601767
"CC(C)C[C@H](C[NH3+])C(=O)N1CCSC[C@@H]1CC(=O)[O-]
",-1.0254,0.711622156174,4.514597830149932
"CCC1(CC)CC[NH+](CC(=O)Nc2cc(N)ccc2F)C1
",1.4414,0.727099445068,4.060936081271953
"COc1ccc(OC(=O)Cc2cccc(F)c2F)cc1F
",3.2606,0.630975919836,1.9965690846231503
"CCC(C)(C)Nc1c(-c2ccccc2O)nc2c(C)cccn12
",4.6158199999999985,0.706599644138,2.5110633306661416
"COc1ccc(NC(=O)C(=O)N2CC[S@](=O)C(C)(C)C2)cc1
",1.0032,0.8353476255079999,3.2072725819522683
"C[C@@H](Sc1ccccn1)C(=O)N(CC1CC1)CC1CC1
",3.2108,0.712015263855,2.848478756420686
"Cc1[nH]c2c(c1C(=O)N[C@H]1C[C@H]3C[NH+](C)CCN3C1)C(=O)CCC2
",-0.45688,0.71354458912,4.678019941303847
"COc1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
",3.1871,0.60855190042,2.2229441685782287
"NC(=O)C1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1
",0.8654,0.880326120469,3.5109873870104185
"CC(C)N(C)c1ccc(NC(=O)c2cn(Cc3cccnc3)nn2)cc1F
",2.9574,0.717077464752,2.4360198889635285
"COC(=O)[C@H](NC(=O)C#Cc1ccccc1)c1ccc(F)cc1F
",2.3468,0.695337420235,2.8953512595247606
"CN1C(=O)C[C@@H](NS(=O)(=O)c2c[nH]cn2)[C@H]1c1ccc(Cl)cc1
",1.3134,0.874757211513,3.708477856431829
"CCN(CC)c1ccc(C[NH2+][C@@H]2CCC[C@@H]2C)cn1
",2.1798,0.8548000107529999,4.163345039803024
"COCCNC(=O)[C@H]1COC2(CCCCC2)N1C(=O)c1c(OC)cccc1OC
",1.9678,0.7008350476299999,3.49784160745
"Cc1ccc([C@@H](CNC(=O)c2ccccc2Cl)[NH+]2CCCCC2)cc1
",3.18832,0.833787916506,3.5313504609421558
"c1cc([C@H]2CCC[NH2+]2)nc(Nc2nccs2)n1
",1.075,0.8639291941539999,4.2762755351128545
"Cc1nn2c([O-])cc(C(=O)NCCN(C)c3ccccc3)nc2c1-c1ccccc1
",2.64452,0.535921687178,2.6788051597507128
"c1ccc([C@@H]2CC[NH+](C[C@@H]3Cc4[nH+]c[nH]c4CN3)C2)cc1
",-0.0845,0.747121522864,5.5849552567763805
"CC(C)c1nc(CN2CCC[C@H](c3ccncn3)C2)cs1
",3.4361,0.849350258022,3.0341096169505186
"CCC[NH+](CCC)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",-0.1441,0.722997392466,6.168992285868554
"COC(=O)CN[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1Cl
",0.8042,0.666072818721,3.363998787337541
"C[NH+]1CCN(Cc2noc(CC3CC3)n2)CC1
",-0.6476,0.788349174863,3.8312530810556265
"C[C@@H](Cc1cccs1)N(C)S(=O)(=O)N1CCCC[C@@H]1C[NH3+]
",0.9521,0.8549686056720001,3.8602884346593935
"C[C@H]([NH2+][C@H]1CCN(c2ccccn2)C1)c1ccc2c(c1)CCC2
",2.4736,0.940309947793,3.7957203338073935
"COc1ccc(C(=O)NC[C@@H](O)c2cccn2C)cc1
",1.4971,0.8765360380889999,2.5227504597173898
"Cc1occc1C(=O)NCc1ccc(S(=O)(=O)NCC(C)C)cc1
",2.4523200000000003,0.802335257417,2.0927446921019057
"C[C@@H](CC(=O)NNc1cc(C#N)cc(Cl)n1)c1ccccc1
",3.24358,0.645269079933,2.87450558443366
"COCCOC1CCN(c2cc(C)[nH+]c3c(F)cccc23)CC1
",2.73322,0.791130169737,3.220996416330477
"O=C1CCCN1Cc1ccccc1C[NH2+][C@@H]1CCOC2(CCOCC2)C1
",1.6006,0.8764941435100001,4.310832434499181
"C[C@@H]1OCC[C@@H]1C(=O)NC1CC[NH+](CC(N)=O)CC1
",-1.9398,0.589957572089,4.851556457316328
"CC(=O)N(C)Cc1cccc(NC(=O)NCCc2cc(Cl)cc(Cl)c2)c1
",4.3359,0.7340463595219999,2.109377566386737
"FC(F)(F)c1nnc2ccc(NCCc3ccccn3)nn12
",2.1927,0.802384747471,2.499892587955987
"Cc1cccc(COc2ccccc2C(=O)Cl)c1
",3.95302,0.7516487129100001,1.7273891816480251
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](CC(C)C)NC(N)=O)CC2)cc1
",0.91092,0.7551712069390001,2.543134617583513
"C[C@H]1CCC[C@@](CNC(=O)N2CC[C@H](C)[C@H](O)C2)([NH+](C)C)C1
",0.4921,0.7248097214370001,4.720391824728937
"O=C(C[NH+]1CCC(O)CC1)N[C@@H](c1ccccc1)c1cccc(Cl)c1
",1.5852,0.7657653196359999,3.6109985378652323
"CC1(C)Cc2cccc(C[NH+]3CCCC[C@H]3c3ncon3)c2O1
",2.0932,0.946321141597,4.706589868486937
"COCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
",3.3955,0.636894492634,1.6045646250448389
"O=C(NNc1ncccc1Cl)Nc1ccc(-c2ncon2)cc1
",2.9336,0.629451681766,2.5031475800920884
"O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]2CCCC[C@H]21
",2.9019,0.6995878092569999,3.0445234720121856
"O=C1CN(c2ccccc2C[NH2+]C2CC2)CCN1
",-0.1514,0.8006791817129999,3.3130722307256417
"C[C@H]1CC([NH2+]Cc2cccc(-n3ccnc3)c2)C[C@@H](C)O1
",1.8917,0.938340129522,4.310214957731164
"Cc1ccc2c(c1)[C@@H]([NH2+][C@H](C)c1ccc(N3CCOC3=O)cc1)CO2
",2.70972,0.927440614949,3.870926819634637
"Clc1ccnc(COC2CCCCC2)c1
",3.5843,0.7652107809540001,2.190322978943776
"COCCSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1
",1.4164,0.751144066624,3.3438350014022413
"Cc1c(C[NH2+][C@H]2CCC[C@H]2CCc2ccccc2)cnn1C
",2.59342,0.871465764123,3.873331152183212
"COC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccc(OC)cc2OC)C1
",1.1689,0.8976773499390001,3.81067283723996
"Cc1nnc(S[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)n(N)c1=O
",0.8360200000000001,0.637817833915,3.3343894990254754
"COc1ccc(-n2nnc(C(C)=O)c2NCc2ccc(F)cc2)cc1
",3.2297,0.686933256935,2.191850152753023
"COc1cc(C#N)ccc1OCC(=O)N1CCc2cc(C)ccc21
",2.8434,0.8619712267890001,2.098864704442507
"O=C(Cc1ccc2c(c1)CCC2)Nc1cccc(C(=O)NC2CC2)c1
",3.2487,0.8675131839620001,1.9045704669458736
"COCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)Nc1ccccc12
",0.93872,0.583303066052,3.800973627462508
"O=C(Nc1ccc2c(c1)OCO2)[C@H](c1ccccc1)[NH+]1CCCCC1
",2.1639,0.900536498643,3.5813339328756277
"O=C1CCC[C@@H]1CCSCCCO
",1.8613,0.672333990557,3.1679731743585378
"CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)N2CCc3ccccc3C2)cc1
",4.3994,0.4772664357850001,2.8300367141282674
"Cc1cccnc1CNc1ccc(C(=O)N2CCC[C@H](C(=O)CC(C)C)C2)cn1
",3.86452,0.7469292140680001,2.9260822513524047
"CC[C@H](C)NC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
",4.31442,0.658769780581,2.4887029278333728
"CS[C@@H](C)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",3.8691,0.895915798098,2.7911514537233835
"C[C@@H]1CCc2c(C(=O)NC[C@H]3CC[C@H](C(=O)N(C)C)O3)csc2C1
",2.2385,0.908133378462,3.6803539860124332
"O=C(Cn1c(=O)oc2ccccc21)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
",3.6131,0.386617327323,2.5914160453981183
"C[C@H](O)CC[NH2+][C@H]1CCc2c(F)ccc(Br)c21
",1.9098,0.8810466670229999,4.476777517180711
"Cc1ccn2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc2c1
",2.66622,0.787156046103,2.2901007373825597
"[NH3+][C@H]1CCCCC[C@@H]1C(=O)N1CCC[NH+]2CCC[C@@H]2C1
",-0.5432,0.648349078048,5.413260469830169
"Cc1cc(C)n2nc(C(=O)N(C)CC34CC5CC(CC(C5)C3)C4)nc2n1
",3.0295400000000003,0.841399080502,3.9547393083571913
"c1ccc(-c2ccn(CCn3ccnc3)n2)cc1
",2.4468,0.6992924748780001,2.1622769644534525
"CC[C@H](N[C@@H]1CCCn2nc(C)nc21)c1ccc(Cl)cc1Cl
",4.469119999999998,0.854955229754,3.481272141637307
"C=CCNC(=O)[C@H](C)[NH+]1CCC(NC(=O)CC2CCCC2)CC1
",0.4209,0.607756321959,4.023179885313311
"O=C(CN(CCO)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1
",2.5515,0.74274255112,2.3168805016094094
"C[C@H](CC[NH+](C)C)NC(=O)Nc1cnc(C(C)(C)C)nc1
",0.8187,0.7647999345450001,3.8551947682746053
"Cc1cc(OC(=O)CC[C@@H]2CCCO2)ccc1Cl
",3.51302,0.605023834479,2.516935691481409
"COc1ccc(C[n+]2c([O-])cc3nn(-c4ccc(Cl)cc4)c(O)c3c2C)cc1
",3.11092,0.5317566537489999,3.0370963469995673
"CCO[C@@H]1C[C@@H](NC(=O)NC[C@@H](C)[NH+](C)C2CC2)C12CCC2
",0.6989,0.6595875649499999,5.297649511032911
"CCOc1cccc(C[NH2+][C@@H](C)C[C@@H]2CCCC[NH2+]2)c1
",1.0432,0.779394983588,4.751824270096117
"C[C@@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCC1([NH+]2CCCCC2)CCCCC1
",0.3226,0.6742569560639999,5.671341660408407
"CC[NH+]1CCC[C@@H]1CNC(=O)c1ccccc1I
",1.0882,0.786099588822,4.279129018499683
"NC(=O)C1CCC(F)(F)CC1
",1.2972,0.628657179948,2.614457100222958
"O=c1c(N[C@H]2CCC[NH2+]C2)nccn1-c1ccccc1
",0.3702,0.86634777404,3.6484767541856336
"C[C@@H]1C[C@@H]([NH2+]Cc2cn(-c3ccccc3)nn2)c2ccccc2S1
",2.9563,0.788611552408,3.954318354945303
"Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.77102,0.7458057392199999,3.0914724002704324
"CC[C@H](C)N(CC)C(=O)CC(N)=S
",1.3096,0.691425988599,3.1287819817673452
"CC(=O)N(C)C[C@H](O)COc1ccccc1C(F)(F)F
",1.9234,0.906782267091,2.6834403467171817
"CSc1cccc(NC(=O)NC[C@H](c2cccc(F)c2)N2CCOCC2)c1
",3.7426,0.717921218127,2.643028441041404
"Cc1ccc2c(c1)oc1c(C)oc(=O)cc12
",3.15604,0.568921392864,2.520274629194485
"COc1ccc(CNC(=O)C2CCN(Cn3cc[nH]c3=S)CC2)cc1
",2.54019,0.776016128686,2.380407005407412
"Cc1cc(N2CC(n3nc(C)cc3C)C2)n2nc(C)c(C)c2n1
",2.5292,0.7285143333490001,2.8299837290177905
"O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C/c1ccc(O)cc1
",4.3379,0.6049459329060001,2.301549207563365
"C=CCN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1
",2.7653,0.71127128945,2.073579664270289
"CCC[NH2+]C[C@@H](CC)Oc1ccccc1
",1.8174,0.684220329975,3.6335803757697867
"Cc1ccc(C[NH+]2CCC[C@@H](Cn3ccnn3)C2)cc1[N+](=O)[O-]
",0.98982,0.668320329127,4.412434936851406
"CC[C@H](CNc1nccn(CC)c1=O)Oc1ccccc1F
",2.6718,0.85086285862,2.853642557138373
"CCCCNC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](CC)C3
",2.9583,0.781555796904,2.956306915633359
"Cc1cc(NC(=O)N[C@@H]2CC[C@@H](C)C[C@@H]2C)n(Cc2ccccn2)n1
",3.58102,0.870658665341,3.3631774213523054
"NNCc1nc(-c2ccccc2Cl)cs1
",2.4268,0.638991499255,2.2781678236339697
"C[C@H]1NC(=S)N(c2ccc(Oc3ccncc3)cc2)C1=O
",2.4835,0.881702724145,2.746202075966913
"CCc1ccccc1NC(=S)N/N=C1\C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21
",1.937,0.493571347076,2.5821184647529574
"C[C@@H](Cn1ccnc1)[NH2+]Cc1cccc(-n2cccn2)c1
",1.2209,0.747794003644,3.7103801901108326
"Cc1cccc(C(=O)NN2Cc3ccccc3C2)c1Cl
",3.30902,0.902349821345,2.2817716658367817
"COc1nn(C)cc1C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
",1.5163,0.936417007147,2.63788122027961
"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.2762,0.7179848832089999,3.799207604259705
"Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1
",3.52382,0.341427809599,2.0017827060476705
"C[C@H](C#N)Oc1ccc(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)cc1
",4.29418,0.715342176426,3.3633729064071387
"CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)Nc1nccs1)C2
",2.3579,0.842283087169,3.4630517381239616
"C[NH2+][C@H](c1ccn(CC(=O)NCC(C)C)c1)C(C)C
",1.1506,0.7737624517,3.9231945483805273
"Cc1cccc(Oc2ccc(F)cc2C[NH3+])c1C
",2.97674,0.8789842644310001,2.528779425991914
"CCC(=O)N1CCCN(C(=O)N[C@H]2CCCc3c2cnn3C)CC1
",1.4514,0.899386038139,2.9152225264930878
"N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(F)c1F
",3.2893800000000004,0.667365348344,3.0102996836706915
"BrC/C=C/c1cccs1
",3.1562,0.638382050221,2.7760463504208244
"C[C@H]1CCC[C@@H](CN(C)CC(F)(F)F)C1
",3.3068,0.696749920474,3.1689944714926783
"Cc1nc(C)c(CC(=O)N(C)[C@@H]2CCCC[C@H]2C)c(=O)[nH]1
",1.96634,0.930618339055,3.4148163698820664
"Cc1ccc(C[C@H](C)Nc2ccccc2S(C)(=O)=O)s1
",3.50312,0.898436295077,2.65598529987723
"O=C([O-])CCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
",-0.3724,0.829108816215,2.224748915499412
"Cc1oc(-c2cccs2)nc1C[S@](=O)CC(=O)NC1CCCCC1
",3.40912,0.833135863161,3.0737398882873035
"CC[C@@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)OC
",3.1603,0.820417108577,2.2244707728872757
"O=C(NCCCn1cc[nH+]c1)Nc1ccccc1N1CCCCC1
",2.5043,0.799438776778,2.9588148191579484
"O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
",3.1813,0.863833419124,1.740755643309816
"C=CCCC(=O)NCC1(c2ccc(OC)cc2)CCCC1
",3.5894,0.7589627414569999,2.257612851201401
"Cc1c(CNC(=O)Cn2nc([O-])ccc2=O)cnn1C
",-1.3247799999999998,0.78714849603,2.9105191520347944
"CC(=O)[C@@H](C)Cn1nnc(-c2cccc(C(=O)OC(C)C)c2)n1
",2.1304,0.76155480869,2.910003283453632
"Cc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1C
",4.23434,0.643473856154,2.0346072789079197
"CC[C@H](CS(=O)(=O)c1ccccc1)N[C@@H]1CCCc2nc(C)sc21
",3.67102,0.8265650267560001,3.44513734672403
"CO[C@@H](C)c1nc(C)c(Br)c(N)n1
",1.83712,0.8700907892090001,3.374689427263027
"Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CCC[NH3+]
",0.75052,0.644585391928,3.376103994427969
"COc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)cn1
",3.6403,0.8372347745090001,2.5053645941027245
"COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1
",4.9971,0.38222242328,2.220860597442794
"C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)C3(c4ccc(OC)cc4)CCOCC3)cc21
",4.3197,0.6178304889840001,2.74478974626917
"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)C1
",2.8072,0.6880541139290001,3.6305463759839047
"NC(=O)CNC(=O)c1ccc(NC(=O)Nc2ccccc2)s1
",1.6072,0.6771204541600001,2.0863700073108262
"O=C(NCCCOCC1CCOCC1)N1CCN(c2ccc(F)cc2)CC1
",2.4906,0.739130474916,2.2370973347688885
"O=C(NCCCN1CCO[C@@H](c2ccccc2)C1)NCc1ccc(Cl)cc1
",3.6028,0.695526095817,2.4856720707320648
"CCN(C(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21)c1ccccc1
",3.7626,0.803406606322,2.308681038761099
"COc1cc(C[NH2+]C2CCC(O)CC2)ccc1OCc1c(C)noc1C
",2.24594,0.792303689198,3.2210787618129317
"Cc1ccccc1CNC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(F)c2)C1
",3.69282,0.87004877692,2.6147114214213474
"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C
",2.9896,0.6190833168559999,4.811485269372449
"CC(C)C[C@@H](NC(=O)C[NH+](C)C1CCS(=O)CC1)c1ccccc1
",1.3158,0.787053367621,4.2171260682746485
"CCCn1c(=O)/c(=C\c2c(F)cccc2Cl)s/c1=C(/C#N)C(=O)C(C)C
",2.84048,0.779994656785,2.8627338850680566
"CCn1c([S-])nnc1CC[NH+]1CCN(c2cccc(C)c2C)CC1
",0.7682399999999999,0.826182189825,4.062192306252462
"C[C@H]1CN(C)c2ccccc2N(C(=O)c2ccc[nH]2)C1
",2.7474,0.8597389818529999,3.0180302023431853
"C[C@H]1C[C@@H](C)CN(C(=O)CS(=O)(=O)c2ccc3ccccc3n2)C1
",2.513,0.855168022799,3.1167205573676444
"N#Cc1ccc(NC(=O)CCOC[C@@H]2CCCO2)cc1
",2.08248,0.809573843586,2.507121784082681
"CCn1ccnc1C[C@H]([NH3+])CSc1ccc(C)cc1
",2.15672,0.824619956597,3.3970673990592597
"Cc1cc(=O)cc(C)n1C[C@H]1CCCC[C@@H]1C(=O)[O-]
",1.02144,0.8281280655040001,3.7884499707694936
"CC1=C(C[C@@H]2C=C(C(=O)NCc3ccc(F)cc3)S[C@@H]2N2CCOCC2)[C@H](C)N=N1
",3.8655,0.720360030288,4.305891802483885
"COc1ccccc1C(=O)NC[C@H](C)Oc1ccccc1C
",3.20092,0.877451697146,2.205823450438622
"Cc1cccc(NNC(=O)c2ccn(-c3ccc(F)cc3)n2)c1
",3.07672,0.719356306552,2.079859353393415
"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(C)Cc2ccco2)cc1
",2.4647,0.784294870795,2.6257281532498467
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",0.7004,0.854039439278,3.5498950793181105
"C[C@H]1CCC[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1C
",0.187,0.87843403995,3.4381287032695056
"O=C(O[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@@H]1c1ccccc1F
",1.6595,0.8029221167939999,3.4128598493180675
"C[C@@H]1C[NH+]([C@@H]2CCCCC[C@@H]2[NH3+])C[C@@H]1C
",0.1003,0.593555886125,5.907019465488963
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",3.8826,0.772847412879,2.4284210597015057
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",4.44846,0.52298022203,2.7679411386499844
"C[S@@](=O)c1ccc(C[NH2+][C@H](c2cc(F)ccc2F)C2CC2)cc1
",2.9169,0.857109245786,4.024466558354907
"[O-]c1nc(N2CCN(c3cccc[nH+]3)CC2)nnc1Cc1ccc(Cl)cc1Cl
",1.9835,0.649360480888,3.6635631002182194
"Cc1cccc([C@H]2CCCCC[NH+]2C2CCN(C(N)=O)CC2)c1
",2.03812,0.8658268867159999,4.2151461256625975
"COc1cc(-c2nc(Cl)ncc2F)ccc1Cl
",3.5981,0.764335357481,2.198116009009132
"CN(C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
",1.3421,0.8062692422300001,4.223184407782506
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",2.7515,0.7286614962160001,2.9140181637872544
"O=C(Nc1c(F)cc(F)cc1F)N[C@H]1C=C[C@H](C(=O)[O-])C1
",0.92,0.826538898777,3.85360341441648
"C[C@H]1CN(C(=O)c2occc2-c2ccccc2)C[C@@H](C)O1
",3.196,0.838075026233,2.9201576654286256
"CC(C)Oc1ccc([C@H]2OCC[C@@H]2C[NH2+]C(C)(C)C)cc1
",2.9133,0.897669401552,3.8759178776302172
"Cc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)c(C)o1
",3.11574,0.59359251615,2.40761357536738
"Fc1cccc([C@@H]2N[C@H](c3nccs3)Cc3ccsc32)c1F
",4.4592,0.7159793396490001,3.7879696137216743
"Cc1ccc(S(=O)(=O)N(C)Cc2nn(C)c(Cl)c2Cl)c(C)c1
",3.1644400000000004,0.827802549429,2.5677718983008138
"O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2)N1CCCCC1
",4.8268,0.702932288899,3.328327656766537
"CC(=O)c1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
",3.2195400000000003,0.662629744912,3.3145951478072586
"N#Cc1ccncc1N[C@@H]1CCO[C@]2(CCSC2)C1
",2.41988,0.8979820581929999,4.3735314440557165
"Cc1ccc(N2CCC(C(=O)N[C@H]3CCCc4ccc(F)cc43)CC2)[nH+]c1
",3.35842,0.886008253418,3.5564680860118187
"COc1ccc2c(c1)[C@H]1NC[C@@H](C)[S@@](=O)[C@H]1C2
",1.4014,0.828329625188,4.164368318613507
"O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)N(Cc1ccccc1)C1CC1
",4.1384,0.818070085226,2.9880803765653803
"OCc1ccc(-c2nc3ccc(F)cc3s2)cc1
",3.5947,0.743451746725,1.8554077336842203
"CC[NH+]1CCN([C@H](C)C[NH2+]Cc2c(C)nn(-c3ccc(F)cc3F)c2C)CC1
",0.43964,0.732080082356,4.614033692505099
"O=C(Nc1ccccc1)NC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
",3.2935,0.589369103452,2.1089395797162176
"CCN(C)C(=O)Nc1ccc(COc2ccccc2)cc1
",3.7492,0.8818003536319999,1.6808490050475555
"COC(=O)c1ccccc1-n1cccc1C=O
",2.0764,0.600228188994,2.197024274148248
"NC(=O)C(=O)Nc1ccccc1C(F)(F)F
",1.1292,0.7213203381190001,1.9559979258977835
"C[C@H](c1cccc(-c2ccc[nH]c2=O)c1)[NH+]1CCCC1
",1.7816,0.8818078964370001,4.009596585143687
"CC1(C)CCC[NH+]1[C@H]1CCC[C@@](C#N)(NC2CC2)C1
",1.40068,0.815456482498,5.223408060689795
"NNc1cccc(CN2CCN(c3nccs3)CC2)[nH+]1
",0.565,0.648477727956,3.4926847654044755
"CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(Br)cc1O
",4.238180000000002,0.5529472287520001,2.35092414587564
"CO[C@@H]1CCCC[C@H]1[NH2+]CCC(=O)NC1CC1
",0.1761,0.714353072757,4.139752742221628
"O=C([O-])[C@H]1CC[C@@H](CNc2cc(C(F)(F)F)ccn2)O1
",0.8098,0.901896412862,3.7015441061221592
"C[C@@H](Sc1ccccn1)C(=O)NC[C@@H]1CCCC[C@H]1C
",3.5047,0.825431269831,3.153683880549993
"CC(C)NC(=O)COc1ccc(NC(=O)C2CC2)cn1
",1.3335,0.830907335713,2.0109622289578706
"O=C(Nc1cccc(F)c1)c1cnn2ncccc12
",2.1207,0.7665352555399999,2.21345733513291
"Cc1ccc(NC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)s1
",3.32462,0.871656568096,2.250137390022797
"C[C@H]1CCC[C@@H](NC(=O)Cn2cc(N)cn2)[C@@H]1C
",1.4062,0.8603696319740001,3.323429567830632
"N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@H]21
",3.46136,0.7895658846420001,3.7828910105593305
"COC(=O)Cc1ccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1
",2.2213,0.823523131425,2.130183335617506
"[NH3+]CC[C@H](O)c1ccc2ccccc2n1
",0.9002,0.790023592624,3.2818204473261385
"N#CC1=C2CCCN2c2ccc(F)cc2S1(=O)=O
",1.94838,0.722252734079,3.0204258875303767
"Cc1cccc(O[C@@H](C)CNC(=O)N[C@H](C)Cn2cc[nH+]c2)c1
",1.7658200000000002,0.8228963134399999,3.9727038771418863
"CCc1cnc2c(c1SCc1ccccc1C)c(=O)n(C)c(=O)n2C
",2.79532,0.6712803951540001,2.4655863532334976
"C[C@@H](C(=O)N1CCOCC1)N1CC[NH+](C)CC1
",-1.936,0.6503968527589999,3.988844652759915
"CN(Cc1ccco1)C(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NCc1ccccc1Cl)C2
",3.095,0.535771552128,3.3876960976019355
"Cc1cc(C)c(NC(=O)N2C[C@H](C)O[C@H](C)C2)c(Cl)n1
",2.99294,0.802555240439,3.162519583977637
"COc1ccc2c(C)c(CC(=O)N[C@@H](CSC)C(=O)[O-])c(=O)oc2c1C
",0.5586399999999999,0.714819198735,3.3011129999434594
"COC(=O)[C@@H](NC(=O)CCC(=O)[O-])c1cccc2ccccc12
",0.7002,0.805740217607,2.905088516970116
"COS(=O)(=O)c1ccc2c(c1C)OC(C)(C)CC2=O
",2.07392,0.780931999142,2.847136635832209
"CC[C@@H](C)c1noc([C@H]2CCCN(C(=O)Cc3cccs3)C2)n1
",3.5933,0.817816115434,3.2288447270611984
"CCc1ccccc1NC(=O)Nc1ccc(N2CCC[C@H](C(=O)NC)C2)[nH+]c1
",2.6695,0.739986006999,3.4527683078897144
"O=C(C=C1CCSCC1)N(CCC(F)(F)F)C1CCCC1
",4.1634,0.696501833612,3.2162673492457285
"Cn1cc(C#N)c(=O)c2cc(F)c(N3CCCCCC3)cc21
",2.92968,0.805997118595,2.424053133861696
"Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n1
",1.41072,0.720262556839,2.429022268032309
"C[C@H]1CN([C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)C[C@@H](C)O1
",2.8149,0.841646778806,3.679166361461169
"O=C(NCc1ccc(-n2ccnc2)nc1)c1cn2cccnc2n1
",1.24,0.618296076814,2.5939550141742007
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1
",2.1652,0.741232996603,2.0375442723226516
"CNc1cc[nH+]c(CN(C)Cc2cnn(C)c2)c1
",0.9079,0.8655597528319999,3.7052199508787917
"C[C@H]1CN(C(=O)c2cccc3cn[nH]c23)C(C)(C)CO1
",2.2024,0.8687395424590001,3.3081710641129938
"N[C@H](C[NH3+])c1ccccc1OCC(=O)[O-]
",-1.943,0.626167140607,3.8200268088602365
"O=C([O-])C[C@@H]1CN([C@H]2CCCc3sccc32)CCO1
",0.9663,0.839533684508,3.753420750758736
"Cc1n[nH]c2ncc(NC(=O)NC[C@H]3CCCO[C@@H]3c3ccccc3)cc12
",3.5557199999999995,0.6433527656979999,3.3303682444196774
"CS[C@@H]1CCC[C@H]1NC(=O)N1CC=C(c2cccs2)CC1
",3.8309,0.8884634393719999,3.5999398848485487
"CC(=O)Nc1cccc(NC(=O)N2CCCCC[C@@H]2CC(C)C)c1C
",4.77602,0.7886604420990001,2.6243449425475056
"Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)Nc3ccccc3Cl)CC1)CCO2
",4.31792,0.764041550421,2.24566047295774
"CC(C)CC[C@H](C)[NH2+]CC(=O)Nc1ccc(Cl)cc1
",2.6666,0.790880106462,3.3280508310119234
"CCC[C@H](C(N)=[NH2+])N1CCN(C(=O)N(CC)CC)CC1
",-0.6492,0.5240162639720001,3.400752199644129
"CSC[C@](C)(O)CNC(=O)Nc1ccn(-c2ncccc2Cl)n1
",2.1562,0.740605133865,3.3236058246624234
"CCCN(CC)[C@H](C[NH3+])[C@@H]1CCOC1
",0.3653,0.6890693595990001,4.1927159324637415
"CCOC(=O)C1(NC(=O)[C@H]2C[C@@H]2OCC)CCCCC1
",1.7936,0.760236860079,3.3635831370911893
"CC[NH2+][C@H](C)c1cccc(OC[C@@H]2CN(CC)CCO2)c1
",1.4304,0.8348363034649999,3.7582676654286264
"CN1C(=O)C[C@H](NC(=O)N2CCN(C3CC3)C(=O)C2)[C@@H]1c1ccc(Cl)cc1
",1.628,0.8593766240530001,3.3820827760652463
"COc1ccc(S(=O)(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC
",2.09602,0.8198279905760001,2.5067871866035336
"CC[NH2+][C@H](C)c1cccc(Cc2[nH+]ccn2C)c1
",1.0743,0.8289592382009999,4.851940216368287
"COc1cccc(CN2CCO[C@H](c3nc(C)cs3)C2)c1OC(C)C
",3.82082,0.7573605036550001,2.947283234506618
"CN1C(=O)c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2C1=O
",3.3329,0.405843884572,2.253661502717806
"COc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2ccccc2)cc1
",2.5442,0.5496304912009999,2.0270936735552354
"COc1ccccc1CNC(=O)C[C@H]1CCS(=O)(=O)C1
",1.1362,0.8955644261460001,2.5050891959811263
"CN(C)C(=O)c1ccc(NC(=O)COc2cccc(C#N)c2)cc1
",2.27758,0.916649501855,1.8567882574917416
"O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)c1ccc2nncn2c1
",2.4995,0.7561569130429999,2.9758397669701164
"CCNC(=O)c1ccc(Cl)cc1NC(=O)Cc1cccc(OC)c1
",3.2795,0.8288646459960001,1.7998929647248048
"COc1cccc(OC)c1C(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1
",0.9778,0.7532469663979999,3.093862160047278
"CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2Cl)cc1
",3.4252,0.728638080022,1.7702919364353722
"O=C1CCc2cc(NC(=O)c3cc(=O)c4ccccc4o3)ccc2N1
",2.93,0.747328896,2.188905082330489
"COCCn1nc(C)c(NC(=O)N[C@@H](C)C(=O)N2CCCC[C@@H]2C)c1C
",2.05734,0.811190012285,3.138862169346357
"N#Cc1cccc(C(=O)N2CCC[C@@H]2C(N)=O)c1
",0.64818,0.841714504568,2.436763419988196
"Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)c1ccc2ccccc2n1
",5.467219999999998,0.426236289273,2.225549989394528
"O[C@@H](C[NH2+]Cc1ccco1)C1CCOCC1
",0.1305,0.769755511232,4.030692790130212
"Cc1ccc(N2CC[C@H](C(=O)N[C@H](CO)c3ccccc3F)C2=O)cc1C
",2.6452400000000003,0.792503024802,3.0670126222190923
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",2.0457400000000003,0.857677499326,3.2159397155622376
"CC[C@H](C)CN(CC)C(=O)Nc1ccc(C(=O)[O-])cc1Cl
",2.6034,0.874897541251,3.0905730649779013
"C=CCNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
",2.6133,0.486984121786,2.3246540586881204
"CC[C@@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1cccc(Cl)c1
",3.7486,0.7677158481990001,3.1245710725255678
"CNc1cc(C)ccc1C(=O)N[C@H](C)C1CCCC1
",3.34522,0.855274304431,2.509705860597723
"COc1cc(C(C)=O)ccc1OCc1nc(C(C)(C)OC)no1
",2.7413,0.7213941678899999,2.439295816929878
"O=C([O-])[C@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)Cn1cnnn1
",-1.0272,0.741508199991,3.940451300732426
"C[NH2+]Cc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl
",0.5606,0.875003488468,3.3951749288127324
"CCn1c(S[C@H](C)C(=O)NCc2cccc(OC)c2)nc2ccccc2c1=O
",3.222,0.48192721858,2.4481154841311934
"O=C(Cn1nc(-c2ccccc2)ccc1=O)N(CCO)Cc1ccccc1
",1.9314,0.700036693712,2.0294957843232293
"COc1ccc(C[NH+](C2CC2)[C@H](C)c2ccco2)c(O)c1
",2.3023,0.858607092787,4.09646861718873
"COCCCOc1cccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",2.0142,0.751160210015,2.9104233195747096
"C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)c1
",5.1378,0.797930851836,2.223466698478628
"C[C@H](c1ccc(C(=O)[O-])o1)[NH+]1Cc2ccccc2C1
",0.3028,0.880250915878,4.463831501623362
"Cc1oc(C)c(C(=O)OCC(=O)c2oc3ccccc3c2C)c1C
",4.2991800000000016,0.506167148413,2.363915321472536
"C[C@@H]1CCC[C@H](C[NH2+]CCCNC(=O)C2CCC2)C1
",1.6825,0.682921507078,3.8975117064696914
"CC(C)[C@@H](C[NH2+][C@H]1CN(Cc2ccccc2)C(C)(C)C1)N1CC[NH+](C)CC1
",0.4578,0.740685609248,4.920060249749456
"O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
",4.0841,0.4306473590300001,2.1706030756415267
"O=C(NCc1cccnc1-n1cnc2ccccc21)c1n[nH]c2c1CCC2
",2.5623,0.585513913257,2.5531961541457147
"O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1
",1.9507,0.8130989454850001,2.0901051929832715
"COc1ccc(CC(=O)N/N=C(/c2ccccc2)c2ccncc2)cc1
",3.2015,0.54286474859,2.019758436832081
"CCCCNc1ccc(C(=O)Nc2ccccc2)nn1
",2.9409,0.7847157818880001,1.8777009412800325
"C[C@H]1OCC[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1
",0.7542,0.854052668899,3.2755311376128717
"COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NCc2ccc(C(=O)[O-])cc2)n1
",0.7379,0.625125467189,2.48908502174918
"Cc1ccc(CNC(=O)[C@H](C[NH3+])CC(C)C)n1C
",0.8539200000000001,0.786727510591,3.5702954199881964
"COc1ccc(Cl)cc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
",3.4598,0.380972318625,2.473177187765293
"CCOc1ccccc1-c1cccc(C(=O)Nc2nnc(C3CC3)s2)c1
",4.7335,0.655231223736,2.0617685663867373
"CCCC1(C[NH2+]C2CCN(C(=O)c3ccccc3Cl)CC2)CC1
",3.0883,0.841331111252,3.1580668735655486
"O=C(CCCn1ccnn1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",0.7305,0.748683344565,2.276838429172601
"CC[NH2+][C@@H]1[C@H](CN2CCOCC2)C(C)(C)OC1(C)C
",0.4741,0.824476132519,4.468019201538724
"N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1[C@@]12C=C[C@@H](CC1)C2
",2.69008,0.746916509764,5.136873807267343
"CC(C)C[NH+](C)CCN1CC2(CCN(C(=O)[C@H](C)O)CC2)OC1=O
",-0.6487,0.701651870772,4.888019032331869
"Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](CO)c1ccco1
",2.3068,0.7499534732969999,3.295291304773631
"Cc1nc(-c2ccc(NC(=O)CCc3c[nH]c4ccccc34)cc2)co1
",4.70262,0.5260941992189999,2.157782728330057
"Cc1nc(C[NH+](C)CC2CC[NH+](C[C@H](C)O)CC2)nc2ccccc12
",-0.37138,0.694713366695,5.0928087264602055
"CC[C@]1(C)C[C@](O)(Cc2nc(C)cs2)CCO1
",2.7042200000000003,0.898613703215,3.836719906706079
"CC1(C)C[C@@H](NC(=O)c2cc(Br)ccc2-n2cnnn2)CCO1
",2.1122,0.885721099393,3.056364737384317
"O=C(/C=C1\CS[C@H](NC(=O)c2ccc[nH]c2=O)N1)NCc1cccnc1
",0.32,0.5756892553440001,3.6266340988445576
"CC1(C)CN(Cc2csc(COc3ccc(F)cc3)n2)CC[S@@]1=O
",3.2041,0.8005796526819999,3.307653069479512
"COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1
",1.6478,0.797870801991,1.7805206416377235
"CN(Cc1csc(Br)c1)C[C@H]1CSc2ccccc21
",4.8319,0.73974863088,3.194904182276044
"CCc1cccc(NC(=O)[C@@H](C)O/N=C(/N)C(F)(F)F)c1
",2.4271,0.498034693143,2.9281205924504303
"CC/[NH+]=C(/NCc1csc(C2CC2)n1)N[C@H]1CCC[C@@H](C)C1
",1.7349,0.576184909613,4.127034105479916
"COc1ccc(C2=NN=C[C@H]2CN2CCC[C@H]2[C@@H]2C=C(C(C)C)ON2)cc1
",3.0076,0.8297520409450001,4.459903701309876
"COc1ccc(-c2c[nH]c([C@H]3CC(=O)N(C4CCCC4)C3)[nH+]2)c(F)c1
",2.902,0.919324601616,3.779131230172924
"C[NH+](C)CCC1CC[NH+](CC(=O)N2CCN(c3ncccn3)CC2)CC1
",-2.0453,0.649982563278,4.166339643309815
"CN(Cc1ccsc1)C(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N
",2.16838,0.8660098127529999,3.1370933957059943
"CC[C@](C)(C(=O)[O-])n1nnnc1-c1ccc(C)cc1C
",0.83204,0.836659101064,3.3740957893877197
"CCC[NH+]1CCC(NC(=O)N[C@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)CC1
",0.3789,0.5843280085939999,5.179656955747744
"CCOc1ccc2c(c1)[C@@H](N[C@H](C)[C@H](O)c1ccc(OC)cc1)CCO2
",3.6292,0.7718510110660001,3.186744778911525
"O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",3.0128,0.766014085935,1.996721366433427
"Cc1ccc(Nc2cc(N)nc(-c3ccc(F)cc3)n2)cc1
",3.91692,0.742661256605,1.9518794011428025
"COc1cccc([C@@H](C)CC(=O)N(C)c2ccc(OC)nc2)c1
",3.2554,0.807683126082,2.6786801035085777
"C[NH+](CCCC(=O)NN)CCS(C)(=O)=O
",-2.6842,0.269143498739,4.420033822859371
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)c12
",3.55462,0.439840251038,3.4029650143994234
"Clc1cc(Cl)cc(NCc2ccc(C3CC3)cc2)c1
",5.4829,0.7633012779889999,1.8400233024988781
"COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)C(C)C)cc1OC
",4.3369,0.705305434747,1.935561604069619
"O=C(NN1C(=O)CCC1=O)c1ccccc1[N+](=O)[O-]
",0.3886,0.492051219487,2.3160232038795474
"COCCN(Cc1cccnc1)C(=O)c1ccc(NC=O)cc1
",1.9387,0.76040804537,2.1509048079388684
"CC(=O)c1cccc(NC(=O)[C@@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1
",4.20634,0.463598166003,2.829022635268624
"Cc1ccc(O[C@@H](C)C(=O)Nc2ccnn2Cc2ccco2)cc1C
",3.54724,0.72784824634,2.6829855096962185
"O=S(=O)(/C=C/c1ccccc1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
",4.7375,0.608252903503,2.4920671193234227
"[NH3+][C@@H](c1ccccc1Cl)[C@H]1CCOC2(CCCCC2)C1
",3.7525,0.8600916028829999,4.193137685843062
"Cc1c(C(=O)NCC(=O)OCC2CC2)nnn1-c1cccc2cccnc12
",1.80692,0.673684274934,2.4505731146851737
"CCC(CC)C(=O)Nc1ncc2c(n1)C[C@@H](c1ccc(C)cc1)CC2=O
",4.07242,0.8485855317800001,2.9121797679699526
"Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NN
",1.7078400000000002,0.397363242217,2.430848362972993
"COc1ccccc1-c1cc(C(=O)Nc2nc(C)cs2)no1
",3.36742,0.7832304369670001,2.140765115428517
"CC[NH2+][C@@H](c1ccc2c(c1)OCCO2)[C@@H](C)OC
",1.1171,0.864820220113,4.007543498137691
"Cc1cccc(C2=CCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)c1
",2.08902,0.8421260345139999,2.8418197283542543
"CCn1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NC)c2)cn1
",2.3101,0.903574969272,3.3591533571867567
"Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)[C@H](O)c1ccccc1
",0.98924,0.6749899386049999,2.97692577157987
"CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c2c(c1=O)CCCC2
",4.22664,0.621868063105,2.404631555061284
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)c1cc2ccccc2o1
",3.8728,0.8206389582279999,3.7409728673157887
"C[NH+](CCNC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)C1CCCCC1
",-0.1733,0.5429074727709999,3.6256017911522513
"C[C@@H](Oc1cccc(F)c1)C(=O)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1
",2.2569,0.643752877233,2.950936495428568
"C[C@@H](Cc1ccccc1F)NC(=O)CCNC(=O)c1ccc2ccccc2c1
",3.8462,0.6354677136060001,2.3629963848127904
"N#CCCCCS(=O)(=O)N1CCN(C(=O)CC2CCCCC2)CC1
",2.12468,0.657628539885,2.3923318990126425
"O=C([C@@H]1CCOC1)N1CCC[NH+](Cc2ccc(F)cc2)CC1
",0.4794,0.899281622349,4.09331408487552
"Cc1nn(C)c(C)c1/C=C/C(=O)Nc1cccc2cccnc12
",3.2370400000000004,0.743766161499,2.25874640019277
"COc1cccc(OC)c1CNc1nc(CC[NH3+])nc2sc(C)c(C)c12
",2.7218400000000003,0.661989009761,2.914854357746064
"CC(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1O
",2.2791,0.871769217099,2.2258201386507928
"COC(=O)c1c(/N=C/c2ccc(Br)cc2)sc2c1CCC2
",4.5365,0.566663173273,2.3950405435090936
"CCc1cccc(N2C[C@@H](C(=O)N(C)[C@H](C)c3cccc([N+](=O)[O-])c3)CC2=O)c1
",3.7297,0.5353221062569999,3.0279281972869105
"Cc1cc(N)cc(S(=O)(=O)Nc2ccccc2C(C)C)c1
",3.5014199999999995,0.829979084709,2.0698177095009958
"CC[C@H](O)C[NH+]1CCC(NC(=O)COc2ccc(F)cc2F)CC1
",0.278,0.6821300902680001,3.8145622813387687
"CNC(=O)/C(C#N)=C1/S[C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1C
",3.0755,0.338426703609,3.1007960100523593
"COc1ccc([C@@H](CNC(=O)NC[C@H]2CCC[C@H](O)C2)[NH+](C)C)cc1
",0.7311,0.595721092249,3.9620679274659087
"CCN(C[C@H]1CCCC(C)(C)[C@@H]1[NH2+]C)c1ccccc1
",2.901,0.868426483437,3.864067203025256
"CC(C)C[C@@H](C#N)C(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",4.73798,0.715998493575,5.566948353687736
"CC(C)[C@H]1C(=O)NCCN1Cc1cc(F)c(F)cc1F
",2.0603,0.866562993117,2.9573419432338732
"CCOC(=O)CCC(=O)N1CCC[C@@H](c2nn(C)c(=O)n2C(C)C)C1
",1.212,0.7271679875110001,3.0762380175032407
"Nc1c(C(=O)NC2CCCCC2)sc2ncccc12
",2.9410000000000003,0.877029288563,2.141915516951091
"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)c1nonc1N
",-1.4566,0.674911530487,5.162382653803482
"O=C(NCCc1c[nH]c[nH+]1)C1CC[NH+](Cc2ccco2)CC1
",-0.4244,0.703150342775,4.608522173754805
"O=S(=O)(NCc1ccc(F)cc1C(F)(F)F)c1cccnc1
",2.718,0.870689899505,2.192781049494449
"Cc1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1
",3.01312,0.895976722528,3.383830498564402
"CC(C)[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2ccccc2[nH]1
",4.582,0.584490575336,2.936884007340112
"Cc1nn(C)c(C)c1[C@H](C)[NH3+]
",0.33984000000000003,0.636697835949,3.7945814291946105
"O=S(=O)(C1CC1)N1CCC([NH2+]Cc2cc(F)c([O-])c(F)c2)CC1
",0.0584,0.8415619564419999,4.020394718028779
"O=C(Nc1nccs1)c1ccc(CNC(=O)c2c[nH]c3cccnc23)cc1
",3.2017,0.489732757065,2.2170344331135805
"O=C(c1cc(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)no1)N1CCC[C@H](O)C1
",1.8874,0.821009378044,3.9546627523341593
"COCC[C@@H](C)C(=O)NCC1(c2cccc(Cl)c2)CC1
",3.1604,0.827242341674,2.7825064187583486
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1N1CCCO[C@H](C)C1
",0.965,0.914590679868,4.095934377655502
"CCN(CC(F)(F)F)C(=O)CCCn1ccnn1
",1.4691,0.7891831846969999,2.6717218624126366
"Cc1ccc([C@H](NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)cc1
",4.00432,0.5081740186779999,2.8897017490933017
"N#Cc1ccc(S[C@H](C(N)=O)c2ccc(Br)cc2)cc1
",3.63948,0.8364846384829999,2.5756032069701384
"O=C(C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)c(Cl)c1
",3.6493,0.477910371234,3.288445571765079
"COc1ccc(/C=C2\C=C(c3ccc(OC)cc3OC)OC2=O)c(OC)c1
",3.7023,0.556317894333,2.4057988363319485
"CCNC(=O)c1cccc(NC(=O)N[C@@H](C)c2cccc(OC(F)F)c2)c1
",3.9204,0.661380049315,2.48229980198815
"COc1ccc2c(c1)-c1onc(C(=O)NCCc3ccc(OC)c(OC)c3)c1CC2
",3.4385,0.6314396544259999,2.36209693077039
"CC(C)c1nn(C)cc1C[NH+]1CCC2(CCCCC2)C1
",2.2826,0.900536813141,4.784148657877928
"COc1ccc(OCc2ccccn2)c(/C=C/C(=O)N(C)c2nccs2)c1
",3.8019,0.564874050774,2.5212117606545887
"COC(=O)c1ccc(N2C(=O)CS[C@@H]2c2cccc(OC)c2OC)cc1
",3.269,0.737313581015,2.628320336989974
"O=C(NCC1CCC1)[C@@H]1C[C@@H]1c1ccccc1
",2.7064,0.840854716921,2.5926592767585195
"C=CCNC(=O)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
",3.9261,0.746268571304,2.084972554857961
"CCn1cc(CN2CCO[C@@H](C)[C@@H]2C)cn1
",1.5122,0.785325887119,3.442888674190941
"CSc1ccc(NC(=O)C(=O)N[C@@H]2c3ccccc3C[C@H]2C)cc1F
",3.5358,0.636499673341,3.1328887976566135
"COC(=O)c1cc(CNC(=O)c2c[nH]nc2-c2ccccc2)oc1C
",2.69472,0.6936187286929999,2.546500856978376
"C[C@@H]1C[C@H]1C(=O)NC[C@]1(O)CCSC1
",0.6266,0.738998828318,3.9853632457494785
"CCOc1ccc(NC(=O)NCc2ccccc2Cn2cccn2)cc1F
",3.7909,0.6465758622600001,2.1112963760392045
"CCSc1ccc(Cc2nnc(NC(=O)c3ccc(F)c(F)c3)o2)cc1
",4.3029,0.6238365731109999,2.292901838736009
"Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)c(C#N)c1C
",1.36332,0.8615943460340001,4.826688177417701
"C[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)[C@H]1CCCO1
",2.2767,0.902166770278,2.9781969372301558
"CC[C@@H]1CN(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CCS1
",0.589,0.811689133011,4.827201674623031
"COc1ccc([C@H](C)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1F
",2.7382,0.899053468867,3.3029857749524103
"CC[C@@](C)([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1nc(C)cs1
",2.00752,0.841333110412,3.6978173228731785
"O/C(=N\CC[NH2+][C@@H]1CCc2sc(Cl)cc21)c1ncccc1O
",2.0576,0.445131563738,4.397026428106116
"FC(F)(F)c1cccc(NC2=NC[C@@H](CI)S2)c1
",4.0237,0.5915356875710001,3.2342326507574284
"CCC(CC)C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",0.3885,0.760280998871,6.364888553915168
"C[NH2+][C@@H]([C@H](C)c1ccccn1)C1(C)CCCC1
",2.3272,0.850632819654,4.1139354345293215
"N#Cc1ccc(NC(=O)CCCO)c(Br)c1
",2.03178,0.891822642854,2.0627411326909897
"O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCc3ccccc32)c1
",1.2149,0.668155765819,2.8963636144284517
"CSc1ccc(C(=O)NCc2ccc(C[NH+](C)C)cc2)cn1
",1.378,0.80009246295,2.9310836549535058
"CCC(CC)C(=O)Nc1ccc(Cl)cc1C
",4.02312,0.8145796368870001,1.8034754878706936
"Cc1ccc(S(C)(=O)=O)cc1C(=O)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.94182,0.9200144389,3.5001158899986544
"COc1ccc(C(=O)N2C[C@H](c3cccc(F)c3)[C@@H](C[NH+]3CCCC3)C2)cc1OC
",2.3774,0.791416919394,3.885618668074539
"C[C@@H](NC(=O)COc1c(Cl)cccc1Cl)c1ccc(Cl)cc1
",4.9030000000000005,0.789510206072,2.2697737168829133
"Cc1ncc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cn1
",3.29152,0.8398744368800001,2.548433021512709
"CN(C)c1cccc([C@H]2CCCN2S(C)(=O)=O)c1
",1.8491,0.845302245766,2.653314101306877
"Cn1[nH+]c(-c2ccc(OC(F)(F)F)cc2)cc1N
",1.987,0.899816284094,3.3729334793671115
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N(C)C[C@H](O)C1CC1
",2.8614,0.8894294780249999,3.7962580027246386
"C=CCCS[C@H](C)c1nnc(CC(C)C)o1
",3.6384,0.5244957448709999,3.536293504309649
"Nc1ccc2c(NC[C@H]3CCCS3)ncnc2n1
",1.9145,0.883906914076,3.43291936773856
"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]Cc1cccnc1N1CCC(C(N)=O)CC1)C2
",2.0615,0.835511522596,4.891332383491007
"CCOc1ncccc1NC(=O)Cn1ccc(=O)n(C)c1=O
",-0.0206,0.861734215053,2.3285942273002505
"C[C@H](C(=O)Nc1cccc(Cl)c1Cl)[NH+](C)CCC#N
",1.74878,0.876827934462,4.049988780376177
"CC(=O)/C(C(=O)Nc1cc(=O)c2ccccc2o1)=C(/C)NCc1ccccc1
",3.3843,0.383488271141,2.651882325577951
"CCCCN(C)C(=O)Nc1ccc(OC2CCCC2)cc1
",4.2718,0.8149920594429999,1.9640097742783225
"Cc1cc(C)n([C@@H](C)C(=O)N(Cc2ccccc2)C[C@@H](O)c2ccco2)n1
",3.41634,0.680424771585,3.1943849461057328
"COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ccccc1
",2.90438,0.789017629032,2.503629653912567
"CCc1onc(C)c1NC(=O)c1cc(=O)[nH]c2cc(F)ccc12
",2.77832,0.7730876139920001,2.54391549412768
"CC/C(=C\c1ccccc1C1CC1)C[NH2+]C(C)C
",3.3292,0.7759626057610001,3.3643754259919154
"Cn1cc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCCCC2)c(=O)n(C)c1=O
",-0.0176,0.6926147972460001,3.4960750528533087
"C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)c1nc(C2CC2)ns1
",3.0164,0.830041165998,3.0692725819522693
"Clc1cccc(-c2nn3c(-c4ccccc4)nnc3s2)c1
",4.1732,0.53586029452,2.057442876015296
"Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2F)c1
",2.48404,0.905527017859,3.126736746492119
"CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)n1c(C(=O)OC)cc2ccsc21
",5.00446,0.603308531875,3.0781778893062377
"Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)N2CCOCC2)c([N+](=O)[O-])c1
",1.62442,0.430639857994,2.869340037468726
"NC(=O)[C@H]([NH2+]C1CCCC1)c1ccc(Br)cc1
",1.4815,0.877402943272,3.804295614298377
"C[NH+](CC(=O)N1CCN(Cc2ccco2)CC1)Cc1ccccc1Cl
",1.2921,0.851241403193,3.3886100763267706
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc(C)n(C)n1
",1.5381200000000002,0.925149073617,3.73867774142596
"CNC(=O)Cc1ccc(NC(=O)c2sc(C3CCCC3)nc2C)cc1
",3.64992,0.835225447722,2.21196217875519
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NC[C@](C)(O)c1cnn(C)c1
",1.0066,0.7185330494580001,4.230723439364367
"Cn1nnnc1SCc1cc(-c2ccccc2)on1
",2.1574,0.680678990156,2.2347959215464943
"CC(C)N1CC[C@@H](NC(=O)c2cccc3[nH]ccc23)C1=O
",1.907,0.90986577684,2.7976316978704325
"Cc1cc(-c2nnc(CCC(=O)Nc3ccc(N4CCCCC4)cc3)o2)n(C)n1
",3.34012,0.6770420133730001,2.3598462402025437
"O=C(CCc1ccccc1OC(F)(F)F)Nc1ccc(Cl)nc1
",4.2049,0.794029589824,2.090832561435373
"CSCCCN1CCN(C(=O)c2ccc(C)c(F)c2)CC1
",2.64502,0.778549935158,1.9823661758428592
"COc1ccc(C(=O)N(C)Cc2ccc(F)cc2F)cc1OC
",3.2542,0.83460251417,1.8396518608859225
"C=CCn1c(S[C@@H](C)C(=O)NC2CCCCC2)nc2scc(C3CC3)c2c1=O
",4.4509,0.392882200745,3.0715289213269106
"CCOC(=O)[C@@H](C)[NH2+]C1CCC([NH3+])CC1
",-0.9455,0.624509163376,5.050213675651981
"CC[NH+]1CCC[C@H]1CNC(=O)c1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)no1
",-0.2161,0.677541639585,4.104018039363261
"Cc1csc(C[S@](=O)[C@H](C)c2ncc(C(C)(C)C)o2)n1
",3.74692,0.837542173372,4.1035298403878935
"CC(C)c1ccc2c(c1)[C@H]([NH2+]C1CCN(CC(=O)N(C)C)CC1)CCC2
",2.3034,0.8787577421330001,3.728818334882493
"CNC(=O)c1ccc(NC(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1
",3.7214,0.7646034266339999,2.43728272805623
"CN(CCC[NH3+])C[C@@H]1COc2ccccc21
",0.7264,0.8095271241249999,3.5892331516188616
"C[C@H](CCSC(N)=[NH2+])c1ccccc1
",0.9872,0.58186292933,3.355074780871852
"CNc1nc(CN2C[C@H](c3cccc(OC)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)cs1
",1.8385,0.8297514473350001,5.230311874087021
"Cc1occc1C(=O)N[C@H](C)C[C@H](O)c1ccccc1
",2.83002,0.8741344713160001,2.8346748953329466
"C[C@H]1CN(C(=O)CCCNC(=O)c2ccccc2)c2ccccc21
",3.3469,0.8424328245880001,2.4452449050097123
"CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1COc2ccccc2C1
",3.0151,0.849891660413,2.7145140541982133
"C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)CC[C@H]2NC(=O)N(c3ccc(F)cc3)C2=O)o1
",3.4057,0.69137096716,3.525041991073664
"CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.2111,0.8485538338070001,2.9501646374377675
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C[NH2+]CCCN1CCOCC1
",1.75892,0.764106388461,3.0711704669458726
"CN(Cc1csc(Br)c1)c1nc2cc(N)ccc2o1
",3.8704,0.713103437773,2.7520412512168253
"Cc1nn(C)c(C)c1NC(=S)NCc1cccnc1
",1.91854,0.8432067090440001,2.197888130752384
"CNc1nc(CNc2ccc(OC(F)F)cn2)cs1
",2.7933,0.849549564394,2.5525617640373373
"OCC[NH+](C1CC[NH2+]CC1)C1CC1
",-2.2482,0.483802369578,6.238357789743153
"C#CCNC(=O)COC(=O)c1sc(NC(=O)c2ccco2)cc1C
",1.80802,0.61827476405,2.5605882574917405
"Cc1ccc(-n2nc(C)c(C(=O)Nc3cc(-c4cccc(F)c4)[nH]n3)c2-n2cccc2)cc1
",5.06134,0.384530989369,2.6098130292037887
"CCc1cccc(CC)c1NC(=O)C[C@H]1C=CCC1
",4.1062,0.760531409306,2.7166776554695176
"Cc1ccc([C@@H]2CNC(=O)CO2)cc1
",1.18252,0.732521727305,2.750157887380727
"CCC[C@H](O)CC[C@@H](O)C(F)(F)F
",1.8508,0.7152794551710001,3.292146102697589
"O=C(CSc1nc2ccccc2s1)N1CC(c2nc(-c3ccccc3)no2)C1
",4.0644,0.446741671467,2.2935073570454034
"C[C@@H]1CN(C(=O)c2cc(-c3cccc(Cl)c3)on2)C(C)(C)CO1
",3.6345,0.81919075705,3.1478115938931936
"[NH3+][C@]1(C(=O)[O-])CCC[C@H]1CC[NH+]1CCCCC1
",-2.024,0.633028001073,5.93680466529855
"C[NH2+]C[C@H](C[C@@H]1Cc2ccccc2O1)c1cccc(Br)c1
",3.1197,0.872167359877,3.738419582200378
"O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)OC1(C2CC2)CC1
",1.8657,0.674847313583,3.618091883509866
"C[C@H](NC(=O)OCCO)c1ccc(NC(N)=O)cc1
",0.9567,0.644979975814,2.4280162156273093
"Cc1c[nH+]c(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2Cl)[nH]1
",4.41962,0.521825676939,3.6424586335363474
"O=C(/C=C/c1ccco1)NNC(=S)NC[C@H]1CCCO1
",0.9671,0.442758740191,2.9712424737378527
"C[C@H]1Oc2ccc(NC(=O)NCCC[NH+]3CCCCC3)cc2NC1=O
",0.9864,0.608031739983,3.944881230172924
"C[C@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)c1cccc(Br)n1
",4.0014,0.7293137937980001,3.070106136674528
"COc1ccc(NC(=O)Oc2ccc(F)cc2)c(Cl)c1
",4.0986,0.8923950772310001,1.7177009602266031
"O=C(NCC1(c2ccccc2)CCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
",3.4867,0.66358146641,2.4642537768814154
"c1ccc(-c2ccc3c(ccc4ccccc43)[o+]2)cc1
",5.5341,0.313187185134,2.375244256929898
"CCOC(=O)CC(=O)CSc1nc2sc(C)cc2c(=O)n1C
",1.91782,0.347986858832,2.556639511032909
"C[C@@H](CC(=O)N1CCCCCC1)NC[C@](C)(O)C[NH+](C)C
",-0.3473,0.624207210225,4.009226896197856
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1
",3.95702,0.627810103028,2.208406037223831
"COCC[C@@H](C)C(=O)N[C@@H]1CCN(C)C1=O
",0.0059,0.7412691888349999,3.1790591214181334
"C[C@H]1CCC[C@@H](C(=O)Nc2cn(C)nc2-c2ccccc2)C1
",3.8519,0.905369550452,2.8622846549304644
"Cc1ccc(C)c(-n2ccnc2SCC(=O)NCC(=O)NC2CC2)c1
",1.97604,0.7462421077410001,2.239479807605214
"COc1cccc(NC(=S)Nc2cccc(C=O)c2)c1
",3.3166,0.654945955473,1.856269641545284
"CCCN1C(=[NH2+])[C@H](c2cncn2C2CC2)[NH+]=C1C(C)C
",-0.7226,0.777884155635,4.660432572604504
"CSc1ccc(NC(=O)CC2CCC2)cc1F
",3.6763,0.806835836707,2.05659064076036
"C[C@H]1CN(C(=O)Cc2cccc(Cl)c2)C(C)(C)CO1
",2.9084,0.8271217921259999,2.922321245213105
"CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
",3.6953,0.474281973656,2.7018895250399844
"C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1
",0.5583,0.819791450238,4.339216400533148
"Cc1cscc1C(=O)Nc1nc(CCl)cs1
",3.50412,0.8494902379729999,2.6512500138098702
"COc1ccccc1O[C@@H](C)CNC(=O)c1cc(C(C)C)no1
",3.0039,0.8403873488570001,2.7052971708162694
"Cc1ccccc1C[C@H]([NH3+])[C@H]1CCO[C@@H]1C
",1.57302,0.832051985211,4.030597694110127
"C[C@@H]1CCCC[C@@H]1N(C)c1cncc(C[NH2+]C(C)(C)C)n1
",2.3534,0.926902399429,4.247904349778757
"C[C@@H](CNC(=O)Nc1cc(C#N)ccc1Cl)Oc1ccccc1F
",3.93978,0.830750011175,2.587728986275623
"CCn1cc(C(=O)Nc2ccccc2C(=O)OC)c(=O)c2cc(F)ccc21
",3.1994,0.706960997266,2.058896423376483
"CCNc1nc(C(=O)N2CCOC[C@H]2C2CC2)cs1
",1.8259,0.920743331707,3.074267399059261
"Cc1ccccc1-n1c(SCC(C)C)nnc1N1CCOCC1
",3.16042,0.775987439156,2.2957586540927157
"CC[C@@H](C(=O)OCC(=O)N1CCCC1)c1cccc(C(F)(F)F)c1
",3.3646,0.7557301703579999,2.598244266517767
"C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N(CCC#N)CC(F)(F)F)o1
",3.72078,0.727494678284,3.5829002199554014
"CC/C=N\NC(=O)COc1ccc(Cl)cc1
",2.2308,0.63551105628,2.0304223215021797
"Cn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1N1CCOCC1
",2.5055,0.592943930918,2.402205602823985
"C[C@H]1CSC(S[C@H](C)C(=O)Nc2nc3ccccc3s2)=N1
",3.8478,0.894980901093,3.411246126967088
"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1
",3.10706,0.733784066587,2.1809842465888227
"CC(C)c1cc(C(=O)NCCCCN2C[C@H](C)O[C@H](C)C2)nn1C
",2.1627,0.777962985399,3.283853841993466
"O=C(Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2)c1ccc(Br)cc1
",4.8427,0.546123008637,2.120472891864134
"CCCOc1ccccc1C(=O)[O-]
",0.8389,0.698586385159,2.2412205192395955
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCC#Cc3ccccc3)C2)CC1
",0.4325,0.77175753755,3.7815627223263393
"CC(=O)Nc1ccccc1C[NH+]1CCN([C@H](C)C(=O)N2CCCC2)CC1
",0.3564,0.815885658164,3.649948776599235
"COC[C@@H](O)CN1CCC([NH2+][C@H]2CC[C@@H](C)C2)CC1
",0.2101,0.744016731416,4.4778294443375914
"CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cc(COc3cccc(F)c3)[nH]n2)C1
",2.8484,0.766927250574,2.907572307637581
"O=C(NC[C@@H]1CCC[C@@H](O)C1)c1scnc1C1CC1
",2.3014,0.890772645095,3.4419347833927687
"C/C(=C/C(=O)NC[C@@H](C)Cn1nc(C)cc1C)C(C)(C)C
",3.24464,0.8330081447959999,3.2402773207221567
"Cc1cc(N2CCC3(CCOCC3)CC2)n2nccc2n1
",2.43472,0.80715436487,3.2613471876294438
"CCC[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
",2.6635,0.547998694514,3.635584422787475
"O=C(CSc1nnnn1C[C@H]1CCCO1)NC(=O)c1cccs1
",0.9623,0.7835373613269999,2.9050458289678196
"C[C@H](O/N=C(/N)Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
",2.8233,0.481468656336,2.609111994312362
"CN(C[C@@H]1CCCO1)C(=O)c1cccc(CSc2nccn2C)c1
",2.9634,0.7481530669600001,2.7578930655448293
"CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)N2CCOc3ccccc3C2)C1
",1.9464,0.8875808820829999,3.1864565774932627
"CC[C@H](C)NC(=O)Cn1cccc(-c2nc(-c3ccc(C)cc3)no2)c1=O
",2.78842,0.7200051280390001,2.6958826764820767
"O[C@H]1CCC[C@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1
",2.8398,0.7765530992730001,4.738194581840557
"CN(c1ccc(Cl)c(C(=O)NCc2cccnc2)c1)S(C)(=O)=O
",2.0608,0.895882894897,2.111533179567239
"CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cc(F)ccc1C
",2.82254,0.486854588294,2.401611613959993
"CCC(C)(C)NC(=O)/C=C/c1cccc(C#N)c1
",2.87628,0.8188649937029999,2.322883557860047
"CC(C)(C)NC(=O)N1CCn2nc(-c3ccccc3)nc2C1
",2.2688,0.880134624084,2.5225841512314218
"COC(=O)[C@H](C)[C@@H](C)[NH2+]C[C@@H]1CCCO1
",-0.0736,0.674116524848,4.464903988597605
"CCCCC[NH+](C)CC(=O)Nc1ccc(C#N)cc1
",1.20168,0.732672954778,3.5349299534859657
"Cc1nn2ncc(C(=O)NCCNC(=O)c3ccc(Cl)cc3)c2[nH]1
",1.1790200000000002,0.61071802122,2.6392536184696582
"COc1ccc(F)cc1S(=O)(=O)NCC1CCN(C(=O)Cc2cccs2)CC1
",2.6554,0.735929249963,2.282323221391
"C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1C(F)(F)F
",4.0614,0.473835055223,2.722105857038596
"CC1=C(C#N)[C@](NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N1
",1.64488,0.878496469552,3.020789139970522
"O=C([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
",2.4335,0.613021287733,2.87387666482633
"Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)N[C@H](C)c3ccccc3)CC1)C[C@@H](C)O2
",4.29172,0.7711059978210001,3.0453308604869638
"COc1ccnc(C(=O)N2CCCCCCC2)c1
",2.4965,0.806332707026,1.8355464910806718
"Cc1cc(C)c(NC(=O)CN(C)[C@@H](C)CN2CCOCC2)c(C)c1
",2.20286,0.869294893003,2.731093916867419
"CC[NH+]1CCC[C@@H]1CN[C@@H]1CCCc2c1cnn2C
",0.4543,0.844481932815,4.888053407041557
"Cc1cccc(NC(=O)N2CCN(/C(=C/C#N)c3ccc(F)cc3)CC2)c1
",3.8483,0.815271003518,2.3327495382615986
"COC(=O)c1nc(Cl)cc2[nH]ccc12
",2.0029,0.5816483269080001,2.4858817691240915
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1
",2.0405,0.871215930432,2.0175831536403663
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1cc(F)ccc1F
",4.50372,0.70990625511,2.0525395304910248
"CN(C(=O)NCCCCC#N)C1c2ccccc2-c2ccccc21
",4.09168,0.812340971686,2.4396127371003864
"Cc1cc(N[C@H](C)c2cccc(S(N)(=O)=O)c2)n2ncnc2n1
",1.25322,0.751528798507,2.9459151996624233
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@@H]1CCC[NH+]1C1CCOCC1
",-0.8833,0.632128233724,5.353785006834478
"CC1(C)CC(N(Cc2ccccn2)Cc2cccc3ncccc23)CC(C)(C)[NH2+]1
",3.915,0.695527688371,3.1707003246722913
"CN(C)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1
",2.2271,0.942431911951,2.2544430989197832
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",3.5923199999999995,0.614698707628,3.783819679686173
"COC(=O)c1ccc(C(=O)N2CCC(Oc3nc4c(C)ccc(C)c4s3)CC2)cc1
",4.3833400000000005,0.556803486172,2.358502992014209
"COc1cc(/C=C2\CCc3ccccc3C2=O)cc(Cl)c1O
",4.2667,0.807877026918,2.2288826623976767
"Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCCCC4)ccc23)cc1
",5.150519999999998,0.466960786053,2.2186363805332507
"C[C@H]1CC(C(=O)N[C@@H](C)c2ccc(-n3ccnn3)cc2)C[C@@H](C)O1
",2.6481,0.933303596827,3.6046310905367234
"COc1ccc(Nc2nc(C(=O)NC3CCCC3)cs2)cc1
",3.5677,0.863258028806,1.9527536456482952
"CC[C@H](NC(=O)Nc1cc(C)c(NC(C)=O)c(C)c1)c1ccccc1O
",4.24024,0.62043056142,2.649533643806638
"C[C@H](NC(=O)N1CCCCCC1)c1ccc(S(C)(=O)=O)cc1
",2.7367,0.924690273585,2.3387820397076293
"O=C([O-])c1cncc(Nc2nc3c(s2)CCC3)n1
",0.5289,0.8833138036370001,3.0766251893055236
"C[C@H]([NH3+])C(=O)N1CCC[C@@H]1C[NH+](Cc1ccccc1)C1CC1
",-0.1447,0.778693845888,4.658208655353016
"Cc1ccc(NC(=O)C[NH+](CCO)C2CC2)cc1C
",0.28154,0.706734199501,3.800423020361036
"CCc1cccc(C)c1NC(=O)CN1C(=O)CC(C)CC1=O
",2.2810200000000003,0.869384848055,2.2096756648790645
"C/C(=C\C(=O)NC[C@H]1CCS(=O)(=O)C1)CCc1ccccc1
",2.1164,0.8195410928970001,2.8465274206619484
"CS(=O)(=O)c1cccc(-c2ccc(O)c(C=O)c2)c1
",2.2752,0.8746304048289999,2.0570841506251103
"CCCn1ncc(C(=O)N[C@H]2CCC[NH+](C3CCCCCC3)C2)c1C
",2.10142,0.804907849677,4.209869127326944
"CC(C)COc1ncccc1C(=O)N(C(C)C)C1CCC1
",3.5195,0.786232870422,2.3634387621325743
"COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1
",2.8942,0.720358898281,1.9707538104101123
"CCc1ccc(CN2CCO[C@H](CC(=O)OC)C2)o1
",1.6059,0.765192739967,2.8378673990592613
"COc1ccc(F)cc1NC(=O)c1ccnc(C2CCCC2)n1
",3.5342,0.915199915083,2.1656362764703374
"C[NH+](CCC1CCCCC1)Cc1noc(-c2ccoc2)n1
",2.3147,0.888065208222,3.9926519022696425
"CO[C@]1(C)C[C@H](NC(=O)NCc2ccnn2C)C1(C)C
",1.4229,0.8852917109289999,3.8148836865417386
"CN(C)C(=O)c1ccc(F)c(NC(=O)NC[C@H](O)c2ccccc2F)c1
",2.5217,0.7623856880500001,2.5465104585411997
"NC(=O)CCCNC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1
",1.9989,0.783635780107,2.3920441752274755
"O=C1c2ccccc2[C@@]2(O)NC(=S)N[C@]12O
",-0.8057,0.461757427922,3.9495324504147167
"O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccc(Cl)cc1Cl
",4.0308,0.7327413877689999,2.323206873670273
"C[NH2+][C@H](C)c1ccnc(N2CCCCc3ccccc32)c1
",2.8102,0.93263586905,3.3909045728143266
"C[NH+]1CCCC[C@H]1C(=O)N1CCC[C@H](CS(N)(=O)=O)C1
",-1.4193,0.709974795175,4.66049676240498
"Cc1cc([C@](C)(O)CNC(=O)[C@H]2CCO[C@@H]2C)c(C)o1
",1.64514,0.8873239833609999,4.0219732192814375
"C#CCOc1ccc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1OCC
",3.8655,0.414903589319,2.6459623574186613
"Cc1ccccc1C[C@H](C)NC(=O)CCc1cnn(C)c1
",2.40852,0.8858558764899999,2.5283826757061565
"CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccco2)[C@@]12C(=O)Nc1ccccc12
",3.5635,0.3857126079330001,4.048071657619216
"CCN[C@@H](Cc1nc(C)c(C)s1)C(C)(C)[NH+](C)C
",1.20364,0.8233213116249999,4.1739715247345135
"CN1C(=O)CC[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]1c1cccs1
",3.1131,0.912778186512,2.990028523194619
"CSCC[C@@H](C)NC(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",3.0526,0.800363074059,3.522130554220343
"C[NH2+][C@H]1c2cccc(F)c2S(=O)(=O)[C@H](C)[C@@H]1C
",0.8719,0.8249930297660001,4.78131580060235
"C[NH+](CCOC(=O)Cc1ccccc1)[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.1005,0.80918322183,4.386183447616606
"COc1ccc(Cn2c(SCCC(=O)[O-])nc3ccc(Cl)cc3c2=O)cc1
",2.3389,0.444930577617,2.4165168525262803
"COc1ccc(Cl)cc1N(C)C(=O)Cn1cnc2c(cnn2C)c1=O
",1.455,0.709228904959,2.4454151157753063
"C[NH2+]Cc1cccc2c1ccn2CC(C)(C)C(=O)OC
",1.5337,0.849250119164,3.3275048863005288
"COc1ccccc1SCCCN1C(=O)c2ccccc2C1=O
",3.4736,0.452818650256,1.9667908219248813
"N#CC1(C(=O)OC[C@H]2CCCCO2)CCCC1
",2.18268,0.707998088969,3.1253244408289884
"COc1cccc(N2CCN(C(=O)[C@H]3C=C(c4ccccc4)N=N3)CC2)c1
",3.2193,0.826175147393,3.001297581929726
"C[NH+](Cc1cc(Br)cs1)C[C@H]1C=C[C@@H]([NH3+])C1
",0.7119,0.781541916646,5.793102309494742
"O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
",3.3239,0.7270679266850001,2.029846609611301
"CC(C)(CO)CCCNC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
",2.168,0.646614141034,3.0977121920189896
"Fc1cc2c(cc1[C@@H]1CCC[NH2+]1)CCCC2
",2.1028,0.749188135021,4.046565785220227
"CCCOc1nc2cc(C)c(C)cc2nc1C(=O)Nc1ccc2c(c1)OCCO2
",4.05894,0.678127811279,2.4172426787038006
"Cc1nc(C)c(-c2nnc(SCc3ccn(-c4ccccc4)n3)o2)s1
",4.28794,0.468841966634,2.56747947642954
"CC(=O)N1CC[C@H]([NH2+][C@@H]2CCOc3cc4c(cc32)OCO4)C1
",0.4231,0.8784489299959999,4.211367690644751
"Cn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)c2ccccc21
",3.3319,0.481599858639,2.0255479343716285
"O=C(Nc1ccccc1C(=O)[O-])c1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1
",0.9182,0.638013554063,2.318756965162778
"C[C@@H](O)[C@@H](C)Sc1ccc(C(=O)[O-])cn1
",0.3065,0.765068731405,3.9120033176465263
"C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1
",2.082,0.595598265929,2.1611609358581494
"C[C@@H](C1CC1)[NH+](Cc1ccccc1)Cc1nnc(-c2ccc(F)cc2)o1
",3.2593,0.69813960478,3.7437770729216546
"CCC[C@@H]([NH3+])c1noc([C@@H]2Cc3ccccc3S2)n1
",2.5422,0.929883611832,4.132422708800693
"C#Cc1cccc(NS(=O)(=O)c2c(C)cc(N)cc2C)c1
",2.66774,0.673299189708,2.3341334989746803
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",2.8895,0.7802063222110001,2.9780145870916943
"CC(=O)Nc1nc(-c2ccccc2)ns1
",2.1635,0.8444765956300001,1.982143494474759
"CCCNC(=O)N(Cc1ccc(N(C)C)cc1)Cc1ccco1
",3.4674,0.832497751109,2.1228219031513493
"C[C@@]1(NC(=O)c2cc(=O)[nH]c3ccccc23)CCS(=O)(=O)C1
",0.8351,0.870206447189,2.9370698076773643
"COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc2c1
",3.0551,0.559101669445,2.4546592874041213
"O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccs1)c1cc2ccccc2o1
",5.3153,0.4070080587080001,2.802272928367911
"C=CCNC(=O)NC(=O)CN1CCC(O)(C(F)(F)F)CC1
",0.3874,0.670537777709,2.7626842797728286
"Cc1nc(C)c([C@@H](C)N(C)C(=O)NC[C@H](C)Oc2ccccc2F)s1
",4.06894,0.8085758082969999,3.2691150549287538
"CCCCCc1nnc(NC(=O)c2ccc(C(F)(F)F)nc2[O-])s1
",3.0105,0.7923324414949999,2.8305265102837254
"Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1
",5.02006,0.241829106849,2.729170558299133
"CC(=O)c1ccc(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)cc1
",4.1768,0.400465099846,2.5017853368960954
"[NH3+]C[C@@H]1CCCN(c2nccs2)C1
",0.6014,0.770267689193,3.625959824976768
"CCOC(=O)CC[C@H](C)NC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1
",2.3501,0.7861487924259999,3.181501445395916
"Cc1cccc(CN2CCC[C@](O)(C[NH2+]CC[NH+]3CCCCC3)C2=O)c1
",-0.51928,0.595462482215,4.5454704065368645
"CCC(CC)[C@H]([NH2+]C)C(N)=O
",-0.5303,0.578724722052,4.448149561062743
"COC(=O)c1cccc(C(=O)NCCc2cnn(-c3ccccc3)c2)n1
",2.0264,0.690916894196,2.1613390279252
"Cc1cc(C(=O)N2CCN(C(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)CC2)c(C)o1
",3.00714,0.8379699146899999,3.974807067648868
"Cc1cc(C(=O)N2CCN(C(=O)N[C@H]3CC(=O)N(C4CC4)C3)CC2)c(C)o1
",1.12714,0.8703687370990001,2.9217250327573794
"C[C@H](NC1CCN(C(=O)CC(C)(C)C)CC1)C(=O)N1CCOCC1
",1.2505,0.847197821441,2.836251259524761
"COCCOc1ncccc1C(=O)N1C[C@H](C)CC[C@H]1C
",2.3674,0.782436762477,2.9944156836815576
"CCOC(=O)[C@@H](C)[NH+](C)C1C[C@H](C)O[C@H](C)C1
",0.4087,0.7438525478010001,4.9117098516025255
"Cc1ccc(NC(=O)CNc2ccccc2[NH+]2CCC(O)CC2)cc1
",1.71672,0.6752735954629999,3.1629281592535663
"C[C@H]1C[C@@H]1c1ccc(CN2CCOC[C@@H]2C[C@H](O)c2cccs2)o1
",3.789,0.837525976744,3.9145638467830337
"Cc1sc2nc3c(S[C@H](C)C(=O)[O-])cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C
",2.69314,0.363613522202,3.562458177236689
"C=CCCCN(C)C(=O)NC1CC[NH+](CCC)CC1
",1.0513,0.532636395899,4.020854458763996
"O=C(Oc1ccc(Oc2ccccn2)cc1)c1ccco1
",3.6861,0.5241052332680001,1.972463223409836
"CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(C)c(=O)n1N
",0.75716,0.337186754243,2.619022074293749
"C[C@H](NC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccc(Cl)c1
",3.2476,0.582827403695,2.46207556202798
"C[C@H]1CCC[C@H](C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)C1
",2.9776,0.894284510158,3.0697560026849224
"CN(Cc1[nH+]ccn1C)C(=O)[C@@H]1COCC(=O)N1Cc1ccccc1
",0.2252,0.7993040402,3.8488492150049938
"C[NH2+][C@@H]1CCC[C@H](OC[C@@H]2CCCCO2)C1
",1.0765,0.7915957014939999,4.3626767121134
"O=C(C[C@H](O)c1cccc(F)c1)N[C@@H]1CCCN(c2ccccc2)C1
",3.0344,0.868361727304,2.7595191273269446
"C[C@@H]1CCC[C@@H](NC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)C1
",2.9347,0.8570905845,3.3249771432855706
"CCOC[C@@H]1CCN(C(=O)CSc2cccc(C(F)(F)F)c2)C1
",3.6825,0.71531262083,2.733069526585501
"Cc1cc(C)c(NC(=O)CNC(=O)[C@@H]2COc3ccc(F)cc3C2)c(C)c1
",3.05696,0.859166777711,2.6609687250650733
"Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1cccc(C(C)C)c1
",3.79432,0.456883828089,2.2605653312864917
"COc1cc(NC(=O)c2cccc(C)c2)ccc1NC(=O)OC(C)(C)C
",4.60292,0.8019486402949999,1.8373176801462168
"COc1c(C)cc(CN2C[C@@H](C)OC[C@@H]2C)cc1C
",2.92124,0.829420289349,3.065057663077185
"O=C(c1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
",2.9754,0.781992368066,2.0317305572426183
"O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1[NH+]1CCCCC1
",1.206,0.8722311175499999,4.696952939736624
"Cc1cccc(CNS(=O)(=O)Cc2c(F)cccc2Cl)c1
",3.40712,0.896064283098,2.0359637795833643
"CC(C)C[NH+]1CCC(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1
",0.0606,0.598382454453,4.027396417074273
"CCS(=O)(=O)c1ccccc1NCc1c[nH+]cn1C1CC1
",2.0428,0.892124430178,3.3196769972248688
"CC/C(C)=N\NC(=O)c1cc2ccccc2cc1O
",3.0611,0.646898834102,2.154745605353254
"CC(=O)N/C(=C/c1ccccc1)C(=O)NCCc1cc(C)cc(C)c1
",3.13934,0.7856099004260001,2.1156754120008188
"Cc1cccc(NC(=O)NCC(=O)N2[C@H](C)COC[C@H]2C)c1
",1.75232,0.9002676943529999,3.007664010001624
"CC[NH2+][C@@H]1CCC[C@H]([NH+]2CCC[C@@H]2C2CCCC2)C1
",1.1184,0.7707389534610001,5.816217850627138
"CCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2onc(C)c21
",3.94622,0.894495426549,3.252682363203691
"N#Cc1cnn(-c2ccc(Cl)c(Cl)c2)c1N
",2.63298,0.8460130568,2.280430992830849
"CC[C@]1(C[NH+]2C[C@@H](C)[C@H](C)C2)CCC[NH2+]C1
",-0.0893,0.691716958049,6.254908463340894
"O=C(C[NH+]1CCC[C@H](C(F)(F)F)C1)Nc1nccs1
",0.9388,0.8842086376880001,4.579090274442599
"c1ccc(CSCCCN2CCO[C@@H](c3nccs3)C2)cc1
",3.8399,0.695956530626,2.906026428106117
"Clc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
",4.6021,0.7309102938869999,1.8815854819860576
"COC(=O)c1cccc(N2CCC[C@H](C(=O)NCC3CC3)C2)n1
",1.6108,0.8427951852600001,2.6364236722955585
"CC1(C)OC(C)(C)[C@H](O)[C@@H]1C[NH+]1CCSCC1
",0.1826,0.7621097307179999,5.507850192054403
"COc1ccc2[nH]cc(CC(=O)N[C@H]3CCC[C@@H](S(C)(=O)=O)C3)c2c1
",2.191,0.8537339796150001,3.138524182272
"CCOC(=O)c1ccc(NC(=O)c2nnn(-c3ccccc3)c2-c2ccccc2)cc1
",4.3633,0.455556470319,1.9906252420639348
"O=C(Oc1cccc([N+](=O)[O-])c1)C1(c2cccc(C(F)(F)F)c2)CCOCC1
",4.2674,0.320807212045,2.5100602073845564
"Cc1ccc(-c2cc(C(=O)N(CC(N)=O)C(C)C)c3ccccc3n2)cc1
",3.54612,0.737051823555,2.0821579618380213
"NC(=O)c1cccc(C[C@H]2CCN(C(=O)c3ncccc3[O-])C2)c1
",0.9589,0.91820947679,3.0627716215157106
"COc1cc(S(=O)(=O)Nc2ccc(C)c([N+](=O)[O-])c2)ccc1NC(C)=O
",2.67102,0.584231020321,2.0562171817713515
"CC(=O)Nc1cccc(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)c1
",4.56128,0.657349705661,1.8680777369703565
"O=C(NCCCc1ccccc1)[C@H]1C[C@H]1c1ccccc1
",3.5391,0.786200632924,2.4030812386296176
"Cc1cccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(C)c(C)c4)c3C2=O)c1
",4.45478,0.449160764468,2.4334564503206066
"C[NH+](CCNC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32)C1CC1
",1.5276,0.765329877448,4.458472488239124
"CCOc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1
",2.4561,0.551055389222,3.1208250977715397
"CC[NH+](Cc1cccc(-c2ccccn2)c1)C[C@@H]1CCCO1
",2.3324,0.886738934558,3.8162214258518494
"CC[C@@H](CO)N1CCN(CC(=O)NNC(=O)c2ccccc2)CC1
",-0.1639,0.649724559544,2.5363327074885618
"C[C@@]1(CNC(=O)c2ccncc2)CCCC[C@H]1O
",1.7526,0.8627550666320001,3.1438855795856546
"O=C(CNc1nc(Cl)nc2[nH]cnc12)NCCCN1CCOCC1
",0.2567,0.495216481254,2.709096760033974
"O=S(=O)([N-]c1cccc(Cl)c1O)c1ccc(F)c(F)c1F
",3.857,0.837802102439,3.3315213676849176
"Cc1cccc(NC(=O)[C@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)c1
",2.82582,0.767065756629,2.7206746023776347
"Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C)c(C)c2C)cc1
",3.23268,0.684281101595,2.165912587955986
"COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)cc2C)cc1
",2.67072,0.585457485404,2.2523558630900347
"COc1c(F)cc(NC(=O)C(=O)N[C@@H]2CCC[C@@H]2CCC(C)C)cc1F
",3.633,0.734077316735,3.197353393615045
"C[C@H](SCc1ccccc1)C(=O)Nc1ccc(-n2cncn2)nc1
",2.9227,0.7408807476279999,2.6577057650192675
"C[C@H](N[C@H](C)C[C@H]1CCC[NH2+]1)c1cccc2ccccc12
",2.9948,0.858597683801,4.068002599597493
"O=C(CCC1CC1)NCC1(c2ccncc2)CC1
",2.4196,0.834712975406,2.344170177123136
"Cc1[nH+]ccn1[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1
",1.61412,0.848849733426,3.920195859975484
"CC(=O)N1CCN(Cc2cc(NC[C@H]3C[NH+]4CCN3CC4)cc[nH+]2)CC1
",-1.8406,0.6881722891150001,5.507509763274212
"O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1[N+](=O)[O-]
",3.4087,0.670128499969,1.8921279725713716
"COc1c(Cl)cccc1NC(=O)C(=O)N[C@@H](C)Cc1ccccc1F
",3.1736,0.789206369515,2.5752974509087085
"CC[C@@H](NC(=O)c1cnn(-c2ccncc2)c1C)c1noc(C)n1
",2.14824,0.773771830879,3.098844924683132
"CC1(C)CSC[C@@](C[NH3+])(N2CCn3cnnc3C2)C1
",0.2375,0.8643643640449999,4.5583956041874645
"CN1CCO[C@@H](C[NH+](C)C2CCC([NH3+])CC2)C1
",-1.6152,0.663860572528,5.448972934529319
"CC[C@H](CO)NC(=O)Nc1ccc(Cl)c(Br)c1
",2.9949,0.7899502093809999,2.590038214632825
"COC[C@@H](C)[NH+]1CCN(CC2=Cc3ccccc3OC2)CC1
",0.6978,0.882257107551,4.152643976183039
"COCC(=O)N1CCN(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)CC1
",-0.0934,0.75260760511,3.7147260741774986
"CN(Cc1ccc(Cl)nc1)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
",2.2609,0.7995535121089999,4.262317848308409
"COC(=O)C1CCN(C(=O)c2c(C)nn(Cc3ccccc3)c2Cl)CC1
",2.91842,0.763939025575,2.117414526344588
"CN[C@@H](c1ccc(Cl)c(Cl)c1)C1([NH+]2CCCC2)CCCC1
",3.2454,0.853483759847,4.367780537505373
"CNC(=O)[C@H](C)n1c(C)c(C)s/c1=N\C(=O)c1ccc(Cl)c(Cl)c1
",3.5213400000000004,0.857247533461,3.1358459710632225
"COc1ccc(-c2nc(N)n(C(=O)C3CCCCC3)n2)cc1
",2.7564,0.936831950409,2.221826653890055
"CCc1ccc(C(=O)Nc2[nH]ncc2/C(N)=N/O)cc1
",1.3189,0.293956971574,2.426982553633197
"CCOc1ccc2nc([C@@H]3COCCN3)sc2c1
",2.3559,0.924756733251,2.9536256086674406
"CCN(CC(C)(C)O)C(=O)c1csc(-c2ccoc2)n1
",2.6361,0.9171921994,2.8149328583285005
"CC1CCN(C(=O)C[NH+]2CCC[C@H]2C(=O)N2CCSCC2)CC1
",-0.1324,0.802806840206,4.364176894893367
"O=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1ccc(F)cc1
",4.5639,0.371409248901,2.0316900962574085
"CN(CCOc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cn1
",2.3813,0.758077667993,2.1113473900227966
"CC(C)(C)Oc1cc(CNC(=O)c2ccc(-n3cnnc3)cc2)ccn1
",2.7696,0.7598721771889999,2.4599051651393378
"Cn1ccnc1C(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1
",1.9759,0.799088605931,3.2075253292050165
"[NH3+][C@@H](Cc1cc(F)cc(Br)c1)C1CC1
",2.1512,0.8640187095,3.5695253570163548
"CC(C)CCN(C(=O)N[C@H](C)c1cccc(-n2cccn2)c1)C1CC1
",4.1534,0.7910709202740001,2.8507993620410548
"C[C@H](NC(N)=O)c1ccc(N)cc1
",0.9981,0.60013012965,2.3049274363128003
"NC(=S)C1(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)CCCC1
",0.8123,0.764421649937,3.572987665428625
"COc1ccc([C@@H]2CCCN2C(=O)c2ccc(=O)n(C)c2)cc1
",2.3712,0.874732663176,2.4875945598695246
"CCOc1cccc([C@H]2CCCC[C@H]([NH2+]C)C2)c1
",2.6948,0.811025272389,3.6175546189173655
"C[C@H](CC(=O)Nc1cc(Cl)c(Cl)cn1)n1cccc1
",3.7797,0.905525504508,3.0542959912218155
"Cc1ccccc1NC(=O)[C@@H](c1ccccc1)n1cccc1
",4.02462,0.745509103552,2.4048396492599617
"O=S(=O)(c1ccc(C[NH2+]Cc2csc(-c3ccccc3)n2)cc1)N1CCOCC1
",2.0946,0.625400949186,2.8543201251411343
"O=[N+]([O-])c1ccccc1CN1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
",1.5075,0.51117842818,5.179582661154861
"COc1ccc(C[C@H](C)CNC(=O)c2c(C)c3ccccc3oc2=O)cc1
",3.71862,0.657083015489,2.603714660287745
"COc1ccc(NC(=O)C(=O)NCCSc2ccc(C)cc2)cc1
",2.85062,0.476837965197,1.8629751116823243
"CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc1
",3.0763,0.436582979364,2.459804228077921
"Cc1ccc(S(=O)(=O)/N=C(\[O-])CNC(=O)C(C)(C)C)cc1Cl
",1.25822,0.663220164068,2.9254205231786603
"CNC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CCC([C@H](O)c3ccccc3)CC2)c1
",1.4017,0.602012557708,3.805133750757832
"C=CCNC(=O)CN1CCOC[C@H]1C#N
",-0.48702,0.659516578952,3.3554999259870115
"CCC[NH2+][C@H](C)c1nnc(C[C@@H]2CCCCO2)o1
",1.2156,0.838621944367,4.337786275722098
"CC[NH+]1CCN(C2CCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)CC1
",0.2756,0.769330522461,3.3290037450506373
"CC(C)c1ncc(Cl)c(C(=O)N(C)Cc2nccs2)n1
",2.9821,0.862110331692,2.6270556555312967
"CCOCCN(C)C(=O)c1oc2c(OC)cccc2c1C
",2.85832,0.762241503085,2.292635662872488
"Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)N=C([O-])N(CCc3ccccc3)C2=O)cc1
",1.33312,0.740430817218,3.25829849202528
"CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cc2)c1
",5.38902,0.422489305639,2.718539200466605
"O=C(NCc1ccc(O)c(F)c1)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.5838,0.786921050819,3.1549605613610563
"Clc1ccc(Cn2c(CCCN3CCOCC3)nc3ccccc32)cc1
",4.0028,0.634208001046,1.9972368820710555
"CC(C)n1ncc2cc(C[NH+]3CCC[C@@H]3CCCO)c(Cl)nc21
",1.9854,0.796707848604,4.621142693709935
"C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
",0.27949,0.814754372261,3.3124794011428005
"C[NH+](C)[C@@H](CNC(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1
",1.2731,0.840597461774,3.3793585625498666
"C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O
",3.4873,0.772308202684,2.836202180474773
"Cc1cc(CN(C)c2ccc(N)c(N)[nH+]2)no1
",0.59792,0.8255261726019999,3.7582947324133866
"CCOc1ccc(-n2c(SCC(=O)N3CCNC3=O)nc3ccccc32)cc1
",3.0681,0.640580271705,2.265966519021637
"O=C(Nc1cccc(Br)c1)[C@H]1CCCC[C@H]1C(=O)[O-]
",1.9439,0.928585620221,3.1104235110173435
"CN(Cc1cccs1)C(=O)CCCNC(=O)c1ccc(Cl)cc1
",3.5701,0.7570420154080001,1.9343139741572664
"Cc1cccc(N2CCN(c3ncccn3)CC2)c1
",2.1116200000000003,0.824608264585,1.84928685561243
"O=c1[nH]c2ccccc2nc1/C(=N\Nc1ccc(I)cc1)[C@@H](O)[C@H](O)CO
",1.058,0.206636526114,3.5157268489397406
"O=C(CN1N[C@H](C(=O)[O-])c2ccccc2C1=O)C1=c2ccccc2=[NH+][C@H]1c1ccccc1
",-1.6869,0.539091165432,4.434665085051256
"C[C@H](CCNC1=[NH+]CCN1)c1cccc(C(F)(F)F)c1
",0.8284,0.779075951022,3.933624086091016
"CC[C@@H]1CN([C@@H]2Cc3ccc(OC)cc3[C@@H]2O)CC[NH+]1C
",0.2622,0.8589818047300001,4.656542635562356
"Cn1cnc2cc(OC(=O)CCl)ccc21
",1.7175,0.446743999014,2.37317927265007
"CS(=O)(=O)N1CCC[C@H](CSc2ccncc2N)C1
",1.4275,0.8601129522799998,3.036727050728347
"CC[NH2+]Cc1noc(CC(C)C)n1
",0.3514,0.7342600362360001,3.8022320577011337
"O=S(=O)(NCCC1CCC1)c1c[nH]c2nccc(Cl)c12
",2.6848,0.887120530989,2.656618542644185
"O=C(N[C@@H](CO)c1ccccc1F)c1cccc2cc[nH]c12
",2.7704,0.6892226048890001,2.6918110434907323
"COc1ccc(CC[NH+](C)[C@H]2CCCN(C(=O)c3ccncc3)C2)cc1OC
",1.4608,0.7932183213740001,3.6836200511975803
"COc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1
",4.1566,0.666945773562,3.4242446645132785
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(/C=C\C(=O)c3ccccc3)cc2)c1
",4.7518,0.34736493393,2.089012261279013
"C[C@@H]1CCN(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)C[C@@H]1O
",3.6219,0.850116923004,3.1413975277195068
"Cc1nn(C)c(C)c1CNC(=O)NCC(=O)NCC(=O)[O-]
",-2.29776,0.576375572005,2.743227961091512
"Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)s2)cc1
",3.11332,0.675387808713,2.8165563766437707
"Cc1ccc(NCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n[nH+]1
",1.35382,0.348585406746,3.1335979623610584
"COc1ccccc1NC(=O)N1CCC(C(=O)N(C)C(C)C)CC1
",2.8059,0.915572697727,2.0380586781158936
"CCn1nc(C)cc1CNc1ccn(C)n1
",1.55702,0.856271758177,2.5295361676560244
"CCCNC(=O)CSc1nnc(-c2ccc(C)cc2)o1
",2.66332,0.825539061786,1.9534234876991297
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)nc1
",-0.90548,0.698352700081,2.4406754235295955
"Cc1ccn2c(=O)c(C(=O)N(C)CCCOc3ccccc3C)cnc2c1
",2.85244,0.625707802265,2.320903694631543
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2cc(F)ccc2[N-]S(C)(=O)=O)C1
",1.1773,0.7919027854940001,4.751307136376719
"CCc1ccc(C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)s1
",-0.1463,0.836907405595,5.233496946265198
"Cc1ccc(C(=O)NCC[NH2+]Cc2cn(-c3ccccc3)nc2C)cc1F
",2.12164,0.6309453785970001,2.885011476323536
"C/C=C(/C)C(=O)NC[C@H]1CCO[C@H]1C(C)(C)C
",2.52,0.76740762176,3.761049857606244
"O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc(Cl)c1Cl
",3.0292,0.806865235845,3.6942020680558008
"Cn1nc(C(=O)Nc2ccccc2C(C)(C)C)ccc1=O
",2.3301,0.921879301318,2.047216899784395
"Cc1ccc(-c2nnc([C@@H](C)Sc3ccccn3)o2)cc1
",4.29332,0.644550329072,2.6516516093843148
"CCN(Cc1ccoc1)C(=O)N[C@H](C)c1cccc([N+](=O)[O-])c1
",3.4805,0.637895858551,2.808939959277808
"Cc1ccc(/C=C/C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
",4.956919999999998,0.480450487584,2.2178144865013127
"C[C@@H]1[NH2+]CC[C@@H]1C(=O)NCCC(F)(F)F
",0.0268,0.7186347717430001,4.494604471492679
"COC(=O)[C@H](CC(C)C)NC(=O)c1cnc2ccc(C)cn12
",1.96022,0.861778610835,2.8004841204138082
"O=C(c1cc2ccccc2oc1=O)N1CC[C@H](c2ccccc2)C1
",3.4227,0.666163109643,2.399294995788498
"Cn1cnnc1-c1cncc(NCc2cc(F)cc(C(F)(F)F)c2)c1
",3.6471,0.710077858622,2.5926457416711486
"COC(=O)c1ccc(CN2CCC[C@@H](c3nncn3C(C)C)C2)c(F)c1
",3.1643,0.75594089965,2.915631822764473
"O=C(CSc1nnc(NC2CCCCC2)s1)NC(=O)Nc1ccc2c(c1)OCO2
",3.4518,0.578721868368,2.4278422970868347
"Cc1nc(C)n(-c2ccc(C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)cc2)n1
",2.61214,0.8540232189470001,3.2912802602779827
"COc1ccc2c(c1)CC[C@H]1[NH2+]C(C)(C)CO[C@@H]21
",1.4233,0.824000029709,4.193320873703302
"CC[NH2+][C@@H](c1cc(C)cc(C)c1)[C@H]1CSCCO1
",2.0598400000000003,0.90656123051,4.41750910899742
"COc1ccccc1N1CC[C@@H](C[NH2+][C@@H](C)c2nc3c(s2)CCCC3)C1
",3.1814,0.834495219191,3.838826327982384
"Fc1cccc(Br)c1CON=C1CCC2(CC1)OCCO2
",3.7779,0.749487703416,3.4516846484763706
"COc1ccccc1N(C=O)C=C1Sc2ccccc2C1=O
",3.488,0.626179749103,2.6709035769669764
"COc1ccc(CN(C(=O)c2ccno2)[C@@H]2CCCC[C@H]2C)cc1OC
",3.9129,0.757135368468,3.16577783799442
"CCn1cc[nH+]c1CN1CCC([NH+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1
",0.2928,0.703163078873,4.828223217594786
"Cc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NN[C@H](C(N)=O)c1ccc(F)cc1
",2.71064,0.6274182918460001,3.130703968899808
"C[C@@H](c1ccccc1)N1C[C@H](c2nc3ccccc3n2CCC(=O)N2CCCCCC2)CC1=O
",4.9061,0.504890871089,3.114831501055836
"CN(C(=O)c1ccc2c(c1)OCO2)[C@@H]1CCC[NH+](CCc2ccccc2)C1
",1.7773,0.882465335144,3.840912742959112
"C=CCn1c(C)nnc1SCC(=O)N[C@H](C)c1ccccc1Cl
",3.39542,0.601709289536,2.6725466900470387
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(Oc2ccc(C)nn2)cc1
",2.82062,0.773033046427,3.164004033420615
"C(=C/c1ccccc1)\C[NH+]1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
",2.4598,0.751104689744,3.836581169509516
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(c2cccnc2)C1=O
",4.63492,0.44267944967,2.465350737062796
"C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(C)(C)C)cc1
",3.9573,0.5887363580380001,2.8647403051790192
"Cc1oc(-c2ccsc2)nc1C[S@](=O)Cc1ccon1
",3.14842,0.714008426925,3.5683888928359964
"C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1nc(-c2ccoc2)no1
",2.2549,0.725774832765,4.15545810172932
"CC1(C)CC[C@H](CNC(=O)CCc2nc[nH]n2)c2ccccc21
",2.7087,0.887408999498,3.4879330536834026
"Cn1cc(C(=O)NCc2nc3ccccc3n2C)c(C(C)(C)C)n1
",2.5343,0.803273713618,2.387736999794214
"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)cc1F
",4.10272,0.85804600325,1.9805428845282904
"O=C(c1cc(Cl)ccc1NCc1nnc(C2CCC2)o1)N1CCCC1
",3.8386,0.8491838178740001,2.3344704669458736
"CCC1(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N
",0.33866,0.638416473883,4.094988583918715
"CCC(CC)NC(=O)[C@@H](C)N1CC[NH2+]C[C@@H]1C#N
",-0.5491199999999999,0.71841838428,4.548371386216
"C[C@@H]1CCC[C@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C1
",0.7514,0.846711710067,4.608245172024526
"NC(=O)c1ccc([C@@H]2CCCN2C(=O)c2ccccc2C2N=CC=N2)s1
",2.9781,0.892534219296,3.501607021921481
"Cc1ccc(NC(=O)NC[C@@H](C)Oc2ccccc2F)s1
",3.78462,0.856333902468,2.755119311951267
"C[NH+](C)[C@H]1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CSCC4)CC1
",2.0964,0.8666468166069999,3.859938922480616
"Cc1cccc(-n2nnnc2C(C)(C)[NH2+]C(C)C)c1
",1.17762,0.908796072954,3.183090659500849
"C[C@@H](Cc1ccc(F)cc1)[NH2+][C@@H]1CCN(c2ccccc2F)C1=O
",2.2647,0.8983881464069999,3.611761554868827
"CCNC(=O)NC(=O)[C@H](Sc1nnnn1C1CCCC1)c1ccccc1
",2.4673,0.752805628495,2.8292248680753267
"CC[C@H](C)C(=O)C1CCC(C(C)(C)C)CC1
",4.4541,0.661822945811,2.8488427550589
"C[C@@H](O)CC(C)(C)CNC(=O)C(=O)Nc1ccccc1-c1ccccc1
",3.2054,0.6866816289390001,2.6503633296137874
"Cc1nn(C)cc1[C@H](C)NC(=O)N[C@@H](C)C[NH+]1C[C@@H](C)C[C@@H](C)C1
",1.0380200000000002,0.762534418802,4.8914976122135245
"C[NH+](C1CCCC1)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C[NH3+]
",1.5166,0.7852096174940001,5.36975356491285
"CCN(Cc1ccccc1NC(=O)c1ccc(Br)cc1O)C(C)=O
",3.7754,0.791104245915,2.0946181186753328
"C[C@@H](Cc1cnn(-c2ccccc2)n1)C(=O)[O-]
",0.1958,0.770503437419,3.3054359989137616
"NC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1ccc(F)cc1
",1.574,0.81259787974,3.865044120596444
"CCOc1ccc(OS(=O)(=O)c2cccc(F)c2)c(C=O)c1
",2.8046,0.5996466382069999,2.1440703937567456
"COC1CC[NH+](C[C@@H]([NH3+])c2ccc(C)cc2)CC1
",-0.02828,0.796856551636,4.579798134920322
"O=C([C@@H]1CCCN1C(=O)Cn1sc2ccccc2c1=O)N1CCCCC1
",2.0665,0.831060417577,2.914159021921481
"CN(C)C(=O)c1ccc(F)c(NC(=O)NCCc2cc(F)ccc2F)c1
",3.1699,0.8428916240250001,2.0810021871884707
"C=CCOc1cccc(C(=O)N2CCc3ccccc3C2)c1
",3.4499,0.7909585802920001,1.9482449918021416
"CCOC[C@@H]1CCCN(C(=O)NC[C@H](SC)c2cccc(Cl)c2)C1
",4.2022,0.750575377101,3.293674677040773
"C[C@H](C(=O)NC[C@H]1CCCO1)[NH+](C)Cc1ccccc1F
",0.5241,0.81952645329,3.9919532824794914
"CSCC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
",3.0562,0.6282509605250001,4.204632748313097
"Clc1cnc(-n2cc(NCc3cncs3)cn2)c(Cl)c1
",3.6427,0.774271450678,2.81334523836226
"Cc1ccccc1-c1ncc(CN2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cn1
",3.63012,0.608756615181,2.953639715464348
"COc1ccccc1[C@H]([NH2+][C@H]1CCc2c(OC)cccc21)c1ccccn1
",3.4391,0.7163218236200001,3.6618959951499583
"CC1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)CC1
",2.3463,0.7194541903139999,2.953885970325953
"[NH3+]Cc1cc(-c2cc(Br)ccc2F)cs1
",3.0586,0.868700026723,3.0237770748478727
"CC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NC[C@H]2CCCO2)C1
",1.4728,0.562448172776,3.0739326721702263
"O=C1Nc2ncccc2O[C@@H]1CCBr
",1.5661,0.82531911127,3.417622118149959
"CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2SCCc3sccc32)C1
",2.2056,0.909805486586,3.5456899731209326
"CCN1C[C@@H](C(=O)NCCc2csc(C)n2)CC1=O
",0.97862,0.887379581075,2.7520710275062843
"Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)[O-]
",-0.5499,0.606349317945,2.7496243896629373
"C[C@@H](C(=O)N[C@H](C)C(C)(C)C)c1cccs1
",3.4024,0.843085203241,3.2392658170480844
"CN(C)C(=O)CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
",1.8768,0.802686771624,2.3553526863662366
"C[C@H](C(=O)NC(C)(C)C)[S@](=O)Cc1cccc(C(=O)N(C)C)c1
",1.9403,0.897203551707,3.1747092025856736
"CCc1ccc([C@@H](NC(=O)C2CCN(C(=O)N(C)C)CC2)C(C)(C)C)o1
",3.439,0.8724113217280001,3.0597310219214813
"CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
",3.4523,0.8950006947110001,1.9265479460507555
"CCN1CCO[C@H](C(=O)N2CCC(C(=O)OC)(c3ccccc3)CC2)C1
",1.4405,0.768467681455,2.9247957620462213
"C=CCNC(=O)c1ccc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1
",2.74382,0.657412682958,2.1668420457541053
"Cc1nc2n(n1)C[C@@H](NC(=O)N1CCOC[C@H]1C1CC1)CC2
",0.72172,0.8888127213079999,3.716363775809586
"CCC[NH2+][C@@H](C1CCCCC1)[C@@H]1CSCCS1
",2.7573,0.825359487033,4.723865549913935
"Cc1ccc(OCc2nc(C)cs2)c(CBr)c1
",4.23384,0.756496328374,2.233462735686709
"c1ccc(C[NH2+]Cc2cccc3[nH]ccc23)cc1
",2.4315,0.698316013342,2.8921410670175565
"CCN(CC(=O)NC(C)C)C(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1
",-0.7629,0.657349615801,3.9353172808132406
"COc1ccccc1CC(=O)N[C@@H](C)c1ccc(C)c(C)c1
",3.73194,0.8867746320450001,2.177058962784553
"C[NH+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(Cn2ccnc2)c1
",1.2131,0.92095765619,4.1622733948752115
"O=C(c1cnccn1)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
",1.0873,0.910178202166,3.5841772393250544
"Cc1csc([C@@H](NC(=O)C[C@H]2OCCc3ccccc32)C2CC2)n1
",3.72292,0.875226129067,3.3490274509931623
"CC(C)c1csc(NC(=O)CC2CCC2)n1
",3.3952,0.8559326072779999,2.196929244579101
"C[C@@H](C(=O)NC1CCN(C(N)=O)CC1)n1nnc(-c2ccccc2)n1
",0.5604,0.856760514306,2.7874615660342474
"Cc1ccccc1-c1noc(CN2CCN(c3ncccc3C#N)CC2)n1
",2.6339,0.7048198390870001,2.288617295820494
"CC(C)(C)n1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1
",2.222,0.6058160079580001,3.3538696223903535
"O=C(CCC(=O)c1cc(Cl)sc1Cl)Nc1nccs1
",4.113,0.804994499181,2.4390097562966506
"Cn1cccc1C(=O)N1CCC([NH+]2CCC[C@@H](C(=O)NCCc3ccccc3)C2)CC1
",1.2835,0.744048355348,3.939594671675777
"CCOC(=O)C1=NN(c2cc(F)ccc2C)[C@@H](C(=O)[O-])C1
",0.38182,0.7660935666419999,3.310496488922378
"O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
",4.4449,0.333962917778,2.2935225454347226
"O=C(NCCN1CCOCC1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
",1.4413,0.7773904397939999,2.6031004100230017
"C[C@H](O)CC(C)(C)C[NH2+][C@H]1CCc2cc(Cl)ccc21
",2.6878,0.852353532426,4.2589662429588415
"CS[C@@H]1CCC[C@H]([NH2+]C2CCN(C(=O)CC(C)(C)C)CC2)C1
",2.6512,0.858606288965,4.430646859938571
"Ic1cc(C[NH2+]CC2CC2)cs1
",1.8261,0.8215354911920001,4.525266900774354
"CC[C@@H]1CN(c2[nH+]ccn(CC)c2=O)C[C@H](C)O1
",0.6859999999999999,0.80886419735,4.599044240219138
"COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1
",4.17772,0.667692435377,3.0773278423467763
"CC(C)(C)c1csc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)n1
",4.9038,0.557762224362,3.1138048946473664
"COC[C@H](C)[NH+]1CCN(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1
",1.6418,0.715032497826,3.842941444456693
"C[C@@H]1C[C@H]1C[NH+](C)C[C@@H]1CSc2ccccc21
",2.0466,0.8582369981739999,4.8112317801519655
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)NNC(=O)Cc2ccsc2)C1
",1.7008,0.706662515422,3.7937352639249777
"CN[C@H](C)c1cc[nH+]c(N2CCCCCCC2)c1
",2.5516,0.888798208888,3.7500424614083143
"CCN1CCO[C@H]([C@H]([NH3+])Cc2ccc(Br)cc2)C1
",1.3228,0.920703128215,3.5932258510788677
"Cc1ccc(C)c([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1
",4.36456,0.6986761788779999,3.4245216014789097
"O=C(CCCNC(=O)c1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1
",4.1005,0.7196008385860001,2.084381670959249
"O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1
",4.3967,0.639824541576,2.0069745845501594
"CC(C)CCN1C[C@@H](C(=O)Nc2ccc3cc[nH]c3c2)CC1=O
",3.0010000000000003,0.881694323546,2.742857991822186
"COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCCC2)cc1
",4.4876,0.509354172437,2.0388893269038477
"CCc1noc(CC)c1CC(=O)N(C)CCC#N
",1.7139799999999998,0.775234421393,2.889623589257223
"C[C@H](CC(=O)N[C@H](C)c1ccc(F)c(F)c1)c1ccccc1
",4.3358,0.838065451207,2.5601313492197817
"O=C([O-])CCCCCn1cc(Cl)c(I)n1
",1.4514,0.5870317188549999,3.3305507548264317
"CC(C)Cc1nnc(NC(=O)c2ccc(Cl)nc2)s1
",3.0373,0.870797502688,2.2315290596348216
"CC(C)(C)OC1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
",2.061,0.773926542721,5.794479386769947
"CC[C@H](C(=O)[O-])/C(=N\N=c1\[nH]c2ccccc2s1)C(F)(F)F
",1.8245,0.689980031757,4.113106428106116
"C[NH+](C)[C@H](CNC(=O)[C@H]1CCCc2ccccc21)c1ccccc1Cl
",2.7619,0.8425232433419999,3.6763725401113434
"COc1nc2ccccc2nc1NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",3.3073,0.8876830034659999,2.797945205272377
"C[C@@H]1COCCN1C(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",0.9459,0.8400471500900001,3.2324040955999127
"COc1ccc(N2CCN(CC(=O)n3c(C)c(C)c4ccccc43)CC2)cc1
",3.72914,0.67456944027,2.1461552369703547
"Oc1ccc(N[C@@H]2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)cc1F
",2.2278,0.745057566595,4.316466499564372
"COC(=O)C[C@@H](NC(=O)C[C@@H]1OCCc2ccccc21)C1CC1
",2.1484,0.819479347349,3.2128120428223617
"O=C(N[C@@H]1c2ccccc2C[C@H]1O)c1cc(C2CC2)[nH]n1
",1.6752,0.8081498511049999,3.174996126967088
"CN(C)C(=O)C1(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)CCCC1
",0.8712,0.669407895559,3.8971749809978413
"Cc1cc(CNc2ncnc3c2CCCC3)no1
",2.26392,0.898724012445,2.5027297946421343
"O=C([C@@H]1CCCN1C(=O)COc1ccccc1F)N1CCOCC1
",1.0543,0.835988514112,2.5104923966485067
"CNC(=O)c1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc1F
",3.1083,0.6048167163229999,2.0333057033983017
"O=C(Nc1cc(N2CCCC2)ncn1)c1c[nH]c(=O)[nH]1
",0.3455,0.7649986848549999,2.535247625630163
"O=C1C(=Cc2ccc(O)cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
",3.9756,0.5283813720699999,2.1285170067853585
"C[C@@H](C1CC1)n1nccc1NC(=O)[C@@]1(C)Oc2ccccc2NC1=O
",2.5824,0.835841782617,3.473967039414857
"CCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2nc3ccccc3n2C(C)C)C1
",2.6852,0.762934716268,2.840900556410425
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccncc1
",3.0197,0.922622238326,2.9212813158426534
"C[C@@H](NC(=O)C1CCCCC1)C(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1
",2.3385,0.671746210339,3.0105648779054035
"Cc1cccn2c(NC(=O)CCOC(C)C)c(-c3ccccc3)nc12
",4.06332,0.710619584208,2.2637389934897527
"COC[C@@H](C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
",3.5662800000000003,0.32632171484,3.032987036915384
"CC(C)c1nc(C[NH+](C[C@H]2CCOC2)C2CC2)cs1
",1.8503,0.866910688695,4.601606578264564
"CC(C)[NH+](C)CCNc1ccc([N+](=O)[O-])c(N)n1
",-0.093,0.5013524264729999,4.056171381526658
"Cc1nc(C[NH2+][C@H](C)CCCO)sc1C
",0.98434,0.7748194943760001,4.2465254955394105
"CC[C@@H](Oc1cccc(OC)c1)C(N)=O
",1.3379,0.8042871679770001,2.3106744636444763
"COc1ccc([C@@H]2NC3(CCCC3)C(=O)N2CC(C)C)c(OC)c1OC
",3.1116,0.8317112617110001,3.625274092840839
"COc1ccc(O[C@H](C)CNc2cncc(Cl)n2)cc1
",3.018,0.877506537219,2.6796204857439943
"CN(C)C(=O)COc1cccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1
",4.3472,0.541108585093,2.1222502861623447
"[NH3+]C[C@@H]1OCCc2sccc21
",0.6038,0.6705562168379999,4.12862359952428
"CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1
",3.5472,0.7377773771680001,2.1270616499989785
"CC[C@H](C)n1ncc(C(=O)Nc2ccnc(C(=O)N(C)C)c2)c1C1CC1
",3.0806,0.8529082038600001,3.0578450197546347
"CCOc1cc(/C=C(/C#N)c2nc3cc(OC)ccc3[nH]2)cc([N+](=O)[O-])c1[O-]
",3.01618,0.390346495018,2.999402810934852
"O=C(C[C@@H](O)c1ccccc1)NCc1ccnc2ccccc12
",2.9747,0.7540668172830001,2.382246058588944
"[NH3+][C@H](c1cccc2cnccc12)[C@@H]1CSCCO1
",1.6498,0.901501484437,4.013118585647296
"CCc1cc2oc(=O)cc(CN(C)C3CC[NH+](CC)CC3)c2cc1Cl
",2.5078,0.8283009007359999,3.6161158515612586
"Cc1cc(NCc2nc(-c3ccc(F)cc3)n[nH]2)n2ncnc2n1
",1.96902,0.598819496673,2.6054761006933145
"CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
",2.9163,0.800255412747,2.2873877309666373
"CCN[C@@]1(C(=O)OC)CCC[C@H](N2CC[NH+](C)CC2)C1
",-0.7194,0.698820339368,4.635003741486795
"CCCC[C@@H]([NH3+])c1nc([C@H]2CN(CC)CCO2)no1
",0.936,0.8432894834379999,4.064252732110717
"CC[C@H](NC(=O)CNc1cccc(C(=O)N(C)C)c1)c1ccc(Cl)cc1
",3.7212,0.755076209819,2.4404364065368647
"CCC[NH+](C)[C@@H]1CCCCC[C@@H]1C#N
",1.38358,0.684361391136,4.925184952382926
"COc1ccccc1[C@H]1C[C@H]1C(=O)N1CC[C@@H](C)C[C@@H]1C
",3.4457,0.833994193132,3.285921253554532
"O=C(NCCCN1CCOCC1)c1cnn2c(C(F)F)cc(C3CC3)nc12
",1.9964,0.7491754494159999,2.6351675202795803
"C[C@H]1CCC[C@H](C(=O)N[C@@H](C)c2cc(F)ccc2N2CCC(O)CC2)C1
",3.7903,0.83096161345,3.235405705064233
"Cc1ccc(C(=O)OCCCc2cccnc2)c(C)n1
",2.8830400000000003,0.614062923509,2.040054256929899
"Cc1cs/c(=N/C(=O)CCl)n1C
",1.06112,0.6389069811829999,3.091677619100145
"C[C@@H]1CCCCN1C(=O)Cn1c(CNC(=O)c2ccccc2Cl)nc2ccccc21
",4.0207,0.648132845001,2.5939923093820583
"COc1ccc(CNC(=O)Nc2nc(C)cs2)cc1OC
",2.79042,0.8852345124009999,1.9044005956603325
"CCCC(=O)Nc1nnc([C@H]2CC(=O)N(c3cccc(C)c3)C2)s1
",3.10562,0.892676697382,2.727094019705758
"CC(C)(C)OC[C@@H](O)CN1CCN(C(=O)c2ccccc2)CC1
",1.6204,0.903387119725,2.4333349112008857
"Cc1nn(-c2ccccc2)cc1CCCNC(=O)C1(C#N)CCCC1
",3.3135,0.8081751193019999,2.505416620792026
"CN(C)c1ccc(N(C)C)cc1
",1.8186,0.662075359952,1.6316231081073234
"COc1ccc(C)cc1C[S@@](=O)Cc1cn2ccccc2n1
",3.10022,0.717494923955,2.9969451094247983
"COC(=O)c1cc(CN2CCC[C@H]([NH+]3CCCC3)CC2)c[nH]1
",0.8345,0.8233380622319999,4.222426428106116
"CC(C)C(=O)NCCNC(=O)Cn1cnc2ccccc2c1=O
",0.2849,0.766580965228,2.0272570806661427
"COc1cccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2cccc(Cl)c2Cl)c1
",3.168,0.645720513688,3.764386779886753
"Nc1nc(N2CCC[C@H](C[NH+]3CCCCCC3)C2)cc(-n2cccn2)n1
",0.9198,0.8645750916030001,4.0836510419015015
"CC[C@@H]1CCCC[NH+]1CCCNC(=O)c1cccc([N+](=O)[O-])c1
",1.5621,0.458797013439,4.040671451106384
"CCOCc1ccccc1N[C@H]1CC[C@@H]([NH3+])C1
",1.798,0.823074830473,3.5914529973236675
"CC(=O)Nc1ccc(NC(=O)C2CCC(Cn3cnnn3)CC2)cc1
",2.0766,0.8697011676180001,2.248401236176644
"CCNc1ccc(C(=O)N/N=C2\CCCc3c(C)cc(C)cc32)cc1[N+](=O)[O-]
",4.11384,0.579603270753,2.538977367147872
"C=C(C)CN(CC)C(=O)[C@]12CCC(=O)N1c1cc(Cl)ccc1S2
",3.6934,0.7559528859219999,3.454757129607477
"Cc1ccc(N2C[C@H](C(=O)Nn3cnc4c(cnn4-c4ccc(C)c(C)c4)c3=O)CC2=O)cc1C
",2.93908,0.489674868999,3.1092739625940866
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2
",1.4351,0.8834250850220001,3.0809555633897348
"CCc1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1
",3.98082,0.721440568408,2.4036468465225624
"Nc1ccc(F)cc1COc1cccc(C(F)(F)F)c1
",4.0057,0.658719012925,1.9578861450417868
"COc1ccc(F)c(N[C@H]2CCOC2)c1
",2.0351,0.833387532038,2.4836089983100376
"O=C(/C=C/c1ccccc1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1
",3.8245,0.493787185066,3.0776235420239173
"Cc1cccc(O[C@H](C)C(=O)N/N=C/c2ccco2)c1
",2.50562,0.670734999235,2.571540323800676
"CCOc1cc2c(cc1NC(=O)Nc1nccs1)O[C@H](C)C2
",3.5092,0.88375423622,2.8159275270072133
"C[NH2+][C@@H](c1cccnc1)[C@H]1CCO[C@]2(CCSC2)C1
",1.6182,0.921500358367,5.195337002436441
"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+](C)Cc4ccccc4)[C@H]3C=C12
",3.0155,0.658415940247,4.882404946115417
"Cn1cnnc1[C@H]1CCCN(C(=O)CCOc2ccccc2F)C1
",2.1293,0.8446174998360001,2.7678803565147287
"COCC(=O)N1CCC(c2cc(Cc3ccc(C)cc3)cc(C)[nH+]2)CC1
",3.06074,0.81941581692,3.0213423792765512
"Cc1nn(C)c2c1nc(SCC(=O)[O-])n2[C@H]1CC[NH+](C)C1
",-1.62028,0.7282902571109999,5.131938302033401
"O=C([C@@H]1CCOC1)N1CCC2=C(C1)[C@H](c1ccc(C(F)(F)F)cc1)[NH+]=N2
",1.8158,0.8741415914790001,4.189184490801074
"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl
",4.1232,0.79613900868,2.3740934620748777
"Cc1cc(NC(=O)NCCCn2cnc3ccccc32)ccc1N(C)C
",3.62252,0.649717525223,2.1824394686736395
"COc1ccc(-n2nnc(N)c2C)cc1
",1.16652,0.8068830505140001,2.141345206716005
"Cc1cccc([C@@H](CNC(=O)N[C@@H](C)[C@@H]2CCCO2)N2CCOCC2)c1
",2.23502,0.817698619348,3.2879285543793024
"CN(Cc1cccc(Cl)c1)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
",2.9130000000000003,0.8873355747030001,1.9760291029986499
"CCc1ccc(C[NH2+]Cc2ccccc2)cc1
",2.5126,0.805427118328,2.6725810433790187
"CC(C)CC1(CNS(=O)(=O)c2ccccc2N)CCCC1
",3.1536,0.781834644499,2.5118369891324352
"Cc1cccc(NNC(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)c1
",-0.86008,0.647709264371,4.195012042086448
"CC1CC(=O)N(Cc2cnn(-c3ccccc3)n2)C(=O)C1
",1.5524,0.809365876932,2.519900543509092
"CC[C@H]1CC[C@H]([NH+](C)Cc2nccs2)C1
",1.7365,0.832199313161,4.85428273112564
"Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12
",3.45962,0.665042409124,2.1538491817713528
"Cc1occc1C(=O)Nc1ccccc1OCC[NH3+]
",1.46102,0.86335062985,2.564343815319388
"O=C(NCCCN1CCOCC1)c1ccc(-c2cncnc2)nc1
",0.9907,0.808502549551,2.2436239199163466
"O=C(CCCCc1nc2ccccc2s1)NCc1cscn1
",3.782,0.650303904832,2.289745132334687
"COc1cccc([C@@H](CO)NC(=O)c2ccc(Cl)cc2F)c1
",2.9511,0.8808392021770001,2.35771949241885
"CC[C@@](C)([NH2+]Cc1ccc(C(N)=O)cc1F)C(=O)[O-]
",-1.0934,0.720938445417,4.054947706751569
"Cc1ccc([C@@H](C)NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1
",2.94784,0.777005604762,2.7683646466021745
"CNC(=O)c1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2o1
",3.5716,0.649566218931,2.0991160249090366
"O=C(NCCc1cc(F)cc2c1OCOC2)NC[C@@H]1CCCO1
",1.7129,0.8719140154870001,3.0007186188644903
"O=C(Cn1cnc2ccccc2c1=O)NCC(=O)Nc1ccc2cc[nH]c2c1
",1.6327,0.496724077825,2.2057545532096725
"CS(=O)(=O)N1CCC(CNC(=O)/C=C/c2ccsc2)CC1
",1.5491,0.841797322218,2.4690021601974905
"C[NH+]1CCN([C@@H](CNc2nc(C(F)(F)F)nc3ccccc23)c2cccs2)CC1
",2.6936,0.660987658209,3.8424821722366933
"CCOc1ccccc1C(F)(F)c1nc(-c2ccc(C#N)cn2)no1
",3.5420800000000003,0.68825819705,2.7119116912145618
"O=C1NCC[NH+](Cc2ccc3ccccc3c2)[C@@H]1CC(=O)N1CCCCO1
",0.6672,0.848729329356,4.2776940477302885
"CC(C)(O)CNC(=O)N[C@@H]1CCCOc2c1ccc1ccccc21
",3.1236,0.799910561897,2.860862119253268
"CC(C)N(C)C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.2063,0.851878220109,2.824836242429724
"O=C(NCC[NH+]1CCC(O)CC1)c1ccc([C@H]2CCC[NH2+]C2)cc1
",-1.1032,0.581357516867,4.640273237546738
"COc1c(OC(C)=O)ccc(/C=N/NC(=O)c2ccccc2)c1[N+](=O)[O-]
",2.2926,0.278851424555,2.299906412540583
"COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C2=NC(=O)SC2)cc1OC
",4.0284,0.5058571915810001,3.2787859724358306
"CCSCc1cccc(NC(=O)c2ccccc2Cn2cncn2)c1
",3.8318,0.6800211561660001,2.2141559780101527
"CN(C(=O)CSc1ccc(N)nc1)[C@@H]1CCS(=O)(=O)C1
",0.4014,0.8260473842399999,3.0596812439331744
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(C)nc2C)C1
",2.7498400000000003,0.799834294113,2.9303162930247044
"Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@](C)(C(=O)NCc2ccc(F)cc2)C1
",3.3804199999999995,0.787845226206,2.7590497232098152
"CC(C)c1ccc(O[C@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
",2.5411,0.774253585955,2.3406961573494343
"CC(C)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
",3.3625,0.922366914397,2.585297661473236
"C[C@H](N[C@@H]1CCN(C)C1=O)c1ccc2c(c1)C(C)(C)C(=O)N2
",1.7976,0.901015188861,3.4167089406447517
"CC(C)CC(=O)NC[C@](C)(O)c1ccc(F)cc1
",2.1955,0.847302042764,2.559993496911273
"CCOP(=O)(Cc1ccccc1Cl)OCC
",4.1061,0.6967735039990001,2.295230643180499
"CC(C)[C@H](c1ccccc1)N(C)C(=O)CS(=O)(=O)C1CCCC1
",3.1995,0.788888507805,2.9864780087283584
"CCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
",5.0244,0.37364308115,2.7613230033878544
"CS(=O)(=O)c1c(Cl)cccc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
",1.802,0.7307665332100001,3.5566312483370583
"C[C@@H]1c2cc(F)ccc2CCN1Cc1cn(C)nc1-c1ccncc1
",3.7405,0.709489463899,2.9207696917113846
"CSCC[C@@H](NC(=O)c1ccc(F)cc1)C1[NH+]=c2ccccc2=[NH+]1
",-1.8825,0.60956301495,4.0603786842739265
"Cc1ccc(OC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1
",1.3244200000000002,0.626729632668,2.4491901801243507
"COC(=O)C1=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H](c2ccncc2)C(C#N)=C1N
",0.19168,0.618663712842,3.5169121262819854
"CC1(C(=O)Nc2ccc(F)cc2N)CCCC1
",2.9267,0.768743071103,2.233706516374108
"COC(=O)N1CCC[C@H]1C(=O)NC[C@H](C)c1nc(-c2ccccc2)no1
",2.1871,0.882445278231,3.0123886488052305
"CC1(C)Cc2cc(CNc3nc(N)nc4c3CC[NH2+]CC4)ccc2O1
",1.0464,0.787541489135,3.5463358515612584
"COc1ccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
",3.477,0.54136257712,2.071692111348817
"CCCc1ccc([C@@H]([NH3+])C2(CC)CCCC2)cc1
",3.8925,0.789344647296,3.334466913200866
"COC(=O)c1ccc(C)c(NC(=O)CCc2ccco2)c1
",2.94592,0.8504930881139999,1.8415273231701088
"CCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)cc1
",5.1954400000000005,0.587029623442,2.31685701916353
"COc1ccc(-c2[nH]nc3c2[C@H](c2ccc(F)cc2F)C(C#N)=C(N)O3)cc1
",3.5816800000000004,0.706049720354,2.9927127577436567
"CN(C)c1ccc([C@@H]2NC(=O)[C@@H]3COCCN32)cc1
",0.5818,0.861816197497,3.35462965518764
"CCC1(CNC(=O)C(=O)Nc2ccc(Br)cc2F)CC1
",2.8331,0.820589731066,2.3400286159042576
"COc1cc(C[NH2+]Cc2c[nH]nc2C)cc(OC)c1O
",0.70452,0.7388298930949999,3.6534921690178113
"C/C(=N/NC(=O)COc1ccccc1F)c1cccnc1
",2.1399,0.679072328555,2.0164013127398626
"CC[NH+](CCc1nc(-c2ccccc2)no1)C[C@H]1CCCO1
",1.3629,0.848062330948,3.8899106566210815
"COc1ccccc1CN(CCO)c1cncc(-n2nc(C)cc2C)n1
",2.28664,0.703540755156,2.5624976807318522
"C#CCOC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1
",-0.5978,0.560233121001,4.11366475490496
"Cc1ccc(NCc2nc(-c3cccc(F)c3)c(-c3ccccn3)[nH]2)n[nH+]1
",3.40742,0.559328647901,3.2172209959178657
"COCC(=O)Nc1cccc(-c2ccc3c(c2)OCO3)c1
",2.6672,0.934346048715,1.8529957011383476
"COC(=O)C(C)(C)CS(=O)(=O)C1CCCC1
",1.543,0.714650778838,2.704013310513167
"COc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)cc1
",3.3460400000000003,0.7058013902,2.831191924064516
"O=C(c1csc(Cc2ccccc2)n1)N1CCO[C@@H]2CCCC[C@@H]21
",3.5175,0.837346528109,3.030146090589941
"FC(F)Oc1ccc(N[C@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)cc1
",2.5944,0.874154384548,4.235915588248188
"CCc1cc(=O)[nH]c(-c2ccc(N3CCC(C(=O)N[C@@H](C)C(C)C)CC3)[nH+]c2)n1
",2.1905,0.782504711338,3.877263718936311
"Cn1cc(CC/C([O-])=N/S(=O)(=O)c2ccccc2)cn1
",0.5004,0.6047858199930001,2.7923306305562723
"CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccccc2C[NH+](C)C)c1
",0.6835,0.5594124692710001,2.809195756450876
"O=C(N/N=C/c1cccc2ccccc12)c1ccccc1F
",3.7428,0.562846231371,1.814049799494448
"CS(=O)(=O)N[C@H]1CCC[NH+](CCOC2CCCCCC2)C1
",0.3223,0.709355686305,4.336612280813241
"CC[NH+]1CC=C2C(C#N)C(=N)C(C#N)(C#N)[C@@H](c3ccccc3F)[C@@H]2C1
",1.57701,0.8008041957879999,5.068341803159687
"C[C@H](C(=O)[O-])[C@@H](C)n1ccc(C(=O)N(C)C)n1
",-0.4681,0.7377312421269999,3.902809647816032
"CCC[C@@H]1CN(C(=O)c2ccc(C(=O)OC)s2)CCO1
",2.1758,0.801878072826,2.7958856245525543
"C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O
",3.7217,0.330225994258,2.7866517531243455
"CC(C)C[C@H](NC(=O)[C@](C)(N)C(F)(F)F)C(=O)[O-]
",-0.4531,0.733247735548,3.9646406597995587
"C[C@H](O)[C@H]1CCC[NH+](Cc2ccc(F)c(Br)c2)C1
",1.7639,0.878907393743,4.686060029369092
"CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H]4CCS(=O)(=O)C4)C3)cc2n1
",2.6221,0.7245102930830001,3.7491696912430905
"COCC[C@H](C)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",-0.2238,0.6372341130020001,4.390174786040991
"CC[C@H](C)C[NH+](CC)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",0.984,0.7060099995389999,5.747375818613506
"CCOC(=O)c1c(NC(=S)C(N)=O)sc2c1CCCC2
",2.0282,0.662263243157,2.5122232079788507
"Cc1ccc(/C([O-])=N/S(=O)(=O)/C=C/c2ccccc2)cc1C
",2.4110400000000003,0.6426637034839999,2.7008991453330378
"COc1ccc(C[NH+]2CCC(Cn3nc(C)cc3C)CC2)c(Cl)c1OC
",2.66564,0.8364833770640001,3.5518665811391092
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccncc2)C(C#N)=C(SCC(N)=O)N1
",2.63478,0.677048733019,2.934141726024075
"Cc1cc(S(=O)(=O)[C@@H](CNC(=O)C(C)(C)C)c2cccnc2)ccc1F
",3.20642,0.79861720376,2.8677916812621405
"CS(=O)(=O)[C@@H]1CCC[C@H](NC(=O)CCc2nc(-c3ccco3)no2)C1
",1.7342,0.8327346260519999,3.3346572638383214
"Cc1cc(C)c(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)c(C)c1
",3.16826,0.66917576758,2.3600198113498223
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)N1CCNC(=O)C1
",0.2076,0.801322371613,3.838134574592793
"Cn1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(C)(C)C)n1
",4.1753,0.34553846797399995,2.6315729482207875
"CC[C@](C)(NC(=O)C1CC[NH+](C)CC1)c1nc(C)cs1
",1.11762,0.8858060070620001,4.468756488688419
"CCn1cc(C[NH+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c(C)n1
",1.72002,0.855018133824,4.038671162308692
"COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)c1[O-]
",2.1276200000000003,0.469593454947,3.13307510631733
"COc1ccc(CN(CC2CC2)CC(F)(F)F)cc1F
",3.6086,0.7235930856080001,2.226154256929899
"O=C(CCc1cccs1)NCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
",1.9941,0.462881595644,4.1986045179460465
"ClCc1cccc(OC[C@@H]2CSc3ccccc32)c1
",4.6937,0.721879227624,2.82473305839992
"CC(=O)Nc1cccc(-c2cc(F)ccc2C(=O)[O-])c1
",1.8146,0.932482537601,2.2514799911956342
"CN1CC(=O)N(CCCCCBr)CC1=O
",0.8522,0.560644380798,2.5991935315618893
"OCc1cncc(-c2cc(F)ccc2F)c1
",2.5191,0.843552532106,2.0379823215021773
"CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)cc1)[C@@H](C#N)C(=O)N2
",3.071,0.8271620700650001,3.881040669363696
"Cc1ccc([C@H](C)NC(=O)NC[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1
",2.99782,0.781805440981,2.8381901806048
"CCN[C@]1(C#N)CC[C@H](Oc2ccc3c(c2)CCC3)C1
",2.97848,0.905460137354,3.462487134817602
"CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN=C1c1ccccc1
",4.35832,0.664630562145,2.539130029869764
"COc1ccnc(C[NH+]2CCC[C@@H](CCc3ccccc3)C2)c1OC
",2.5265,0.839267118134,3.9003017406040783
"COc1ccc(N[C@@H](C)C[C@@H]2CCC[NH2+]2)cc1OC
",1.6201,0.828553353911,3.94475529621328
"Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)CCNC(=O)OCC(F)(F)F)C1
",3.37802,0.8454494474009999,3.2173425593788587
"N#Cc1ccc(Cl)cc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
",0.92378,0.7259775382160001,2.5338176541457145
"COc1c(C)cnc(C[NH2+][C@@H](CCl)C(C)C)c1C
",2.03384,0.808274567747,4.113347343065119
"COc1ccccc1S(=O)(=O)N1C[C@H](c2ccccc2)O[C@H](C)C1
",2.8459,0.8472163500300001,2.7815767132398683
"COC(=O)[C@H](C)[C@H](NC(=O)[C@H](C)[NH+](C)C)c1ccccc1
",0.18600000000000005,0.754628722299,3.9711137732598973
"O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1c(F)cccc1F
",2.0509,0.796639084017,2.0560227345360804
"Cc1nn(CCCN=C=S)cc1Cl
",2.33782,0.439072988556,3.0564935961626727
"N#C/C(=C\Nc1ccc(C(F)(F)F)cc1Cl)C(=O)c1ccsc1
",5.12258,0.451041446632,2.6861112015452626
"COc1ccccc1CS[C@H](C)C(=O)Nc1ccc(F)cc1F
",4.2338,0.822586861557,2.380764959277806
"CC[NH+](Cc1ccc(OC)c(O)c1)Cc1ccccn1
",1.4008,0.844917688839,3.6389961942460185
"C[C@@](CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1)(C(=O)[O-])c1ccccc1
",2.5683,0.641498177117,2.8300338460991203
"COc1ccc(CN2C(=O)CO[C@H]3CN(Cc4[nH]cc[nH+]4)C[C@H]32)cc1
",0.4492,0.8734954804709999,4.1635000546188285
"COc1ccc(Cl)cc1CN1CC[S@@](=O)C(C)(C)C1
",2.6915,0.855847182031,3.2507466890000893
"C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
",4.0797,0.7684682247050001,2.8590155049792187
"CC1CCN(C(=O)Nc2cccc3c2OCCO3)CC1
",2.7216,0.853563406469,2.175376538097007
"CCOc1ccccc1[C@H](CC)NC(=O)Cn1cc(Cl)cn1
",3.2027,0.838888778687,2.6371311427463144
"COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CC(C)C)c1C
",4.01852,0.727479759778,1.8595213880334465
"CCOCCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C)CC1
",0.5875,0.693782274971,2.66354931309972
"O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)Nc1cn[nH]c1
",3.3333,0.6721052633310001,2.268038970064376
"O=C(NCc1ccccc1F)c1ccc(Cl)cc1[N+](=O)[O-]
",3.3173,0.682986097699,1.8243229307769973
"Cc1cc(C)c(C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)o1
",2.86504,0.829218388146,3.018659323818409
"COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(F)c(C)c1
",3.38372,0.838003280547,1.9742633571867567
"CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
",3.5346,0.836267702819,1.8117351728282267
"Cc1ccc([C@H](C)NC(=O)NN[C@@]2(C)CCS(=O)(=O)C2)cc1
",1.43702,0.738525014233,3.419572786798597
"CCC(CC)C(=O)N1CCC(NC(=O)Nc2cc(Cl)ccc2N2CCOCC2)CC1
",3.7253,0.6919491943870001,2.3697509558151144
"CNS(=O)(=O)c1ccc(S[C@H](C)c2ccccc2F)c([N+](=O)[O-])c1
",3.4953,0.466830041429,2.8131072358561227
"Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2C#N)c1
",4.2622,0.653452263337,2.026292275326448
"Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NC(N)=O)c12
",2.74762,0.466942342228,2.237925056005404
"Cc1ccc(OCc2cc(C(=O)N3CC[NH+]4CCCC[C@H]4C3)no2)cn1
",0.8502200000000001,0.8920899532879999,4.291540902881168
"COC(=O)c1cccc(C(=O)Nc2ccc(C)c(NC(C)=O)c2)c1
",2.99232,0.837375562999,1.706447489304704
"COc1ccccc1[C@@H](Nc1nnc(C)s1)c1ccccn1
",3.45162,0.7650528474089999,2.7260293127215007
"O=C(C=C1CCSCC1)N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1
",3.6531,0.594580401027,3.154096932852656
"CN(C)C(=O)Cn1cc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)nn1
",-1.8383,0.710937911161,4.189527402183213
"C[C@@H]1CCCC[NH+]1CCNC(=O)C(C)(C)c1ccccc1
",1.5377,0.854757474457,4.137699647175692
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(C)nc2C)C1
",0.85224,0.9079445652,2.9875580273839173
"CCc1ccc([C@H](CO)NC(=O)c2cc(C)c(F)cc2F)cc1
",3.29902,0.872820831771,2.500003283453632
"CCOC1CC[NH+](Cn2ncn(-c3ccccc3)c2=S)CC1
",1.44459,0.856125089518,3.699932732186756
"O=C(Cc1csc(SCc2cccc(Cl)c2)n1)N1CCN(c2ncccn2)CC1
",3.7701,0.522111715227,2.3907851025167
"CCNC(=O)c1cccc(NC(=O)C[NH+]2CC[C@@H](C)C[C@@H]2C)c1
",1.0781,0.770758440282,4.065710337889473
"CCOCc1ccc(NC(=O)N2CCNC(=O)[C@@H]2C(C)C)cc1
",2.2114,0.876380007695,2.739412795816268
"Cc1nc2ncnn2c(C)c1CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
",2.32234,0.8502003150730001,3.2333779526654034
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccco1
",3.53732,0.697428621708,2.6320242032096104
"C[C@@H]1CCC[C@H](OCC(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)C1
",3.0049,0.638982832099,3.2093984326968803
"Cn1nccc1C1CC[NH+](Cc2coc(-c3cccs3)n2)CC1
",2.0991,0.8005725897849999,3.9134748408471367
"Cc1ccc2c(c1)c1c3n2CCN(S(C)(=O)=O)[C@H]3CCC1
",2.60232,0.810238186863,3.0244997552367963
"Cc1cc(NC(=O)Cn2cnc3ccccc3c2=O)ccc1Br
",3.10612,0.758817543103,1.906148767056674
"C[C@H]1CC[C@@H](C(=O)O[C@H](C(F)(F)F)C(C)(C)c2ccccc2)O1
",4.0058,0.7550428689309999,3.762844425978805
"C/[NH+]=C(/NCc1nccc2ccccc12)N[C@@H]1CC[NH+](C2CCCC2)C1
",-0.4198,0.462990071051,4.848558019974601
"O=C(Oc1ccc(NC(=O)c2ccco2)cc1)c1ccnc(Cl)c1
",3.7995,0.4293821409800001,2.010773272217444
"CCC(CC)C(=O)[C@H]1CCCO1
",2.1707,0.6481102698510001,3.10256071624328
"CCCC[NH+](C)CC(=O)Nc1cc(C)ccc1OC
",1.25692,0.788312767762,3.460092546988254
"Cc1ccc2oc(/C([O-])=N/S(=O)(=O)C3CCCC3)cc2c1
",2.12052,0.64456996968,3.152934102831127
"O=C(NCC[NH+]1CCCCC1)NC[C@@H]1CCS(=O)(=O)C1
",-1.2109,0.628712602236,4.313323319752092
"COc1cc(CNC(=O)c2nc[nH]n2)cc(OC)c1OC
",0.7605,0.828989626231,2.6033591354256505
"Cc1cccc(N)c1S(=O)(=O)N(C)C[C@@H]1CCC[NH+]1C
",-0.12518,0.785186328949,4.378593942951996
"COc1ccc([C@@H]2CC(=O)Nc3c2c([O-])nc2nc4ccccc4n32)cc1OC
",2.4474,0.577396792927,3.3818957032839574
"O=[N+]([O-])c1ccc(N2CCO[C@H](c3ccccc3F)C2)c([N+](=O)[O-])c1
",3.22,0.6122990549,2.7641165048981997
"C#Cc1cc(F)c(NC(=O)c2ccc(F)c(F)c2F)c(F)c1
",3.6157,0.499129681854,2.466284243757812
"CS(=O)(=O)N1CCCn2nc(CNc3ncccn3)cc2C1
",0.4505,0.896731287013,2.716879401142801
"COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1
",1.7745,0.509917926298,2.3922053264444845
"CNC(=O)Cc1nc(C[NH+](C)CC(=O)Nc2c(C)cccc2C)cs1
",0.7018399999999999,0.691474252052,3.6787155111093788
"CCN1C[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccc(C)cc2)CC1=O
",4.24762,0.818718693944,2.4654269755568854
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCCc1c[nH]c2cccc(C)c12
",3.39782,0.709494277325,3.6736335523003
"C[C@H]1C[C@H](C)C[NH+](CCCCNC(=O)NCc2nccc3ccccc23)C1
",2.375,0.65691541948,4.067302728727968
"CC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
",2.9413,0.518277235863,2.601198104848276
"C[C@@H]1C[C@@H](NC(=O)CCCn2ccnn2)C(=O)N1c1ccccc1
",1.3685,0.878142262739,3.2557625680500197
"CN(Cc1nccs1)C(=O)c1cccc2c1OCO2
",2.144,0.8646477728899999,2.4319370554126287
"Cc1c(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)c(=O)oc2ccccc12
",2.04182,0.777677300486,2.994118534460116
"O=C(c1cccnc1SC/C=C/c1ccccc1)N1CC=CC1
",3.8991,0.597858554396,2.550200858946683
"CC(=O)N[C@@H](C)C(=O)Nc1ccc(C)cc1C(=O)[O-]
",-0.17837999999999998,0.812457004992,2.7916246298284917
"Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(CO)c3)c2)c1
",3.84884,0.5569893495830001,1.9532478275041318
"COc1cc(C)ccc1NCC(=O)N1CCC[C@@H]2CCCC[C@@H]21
",3.59672,0.899529812157,2.8177272445437165
"COc1ccccc1C[NH+]1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1
",3.6473,0.668305022295,3.099149857448552
"O=C(CCCNc1ncnc2ccsc12)N1Cc2ccccc2C1
",3.4258,0.7093849139139999,2.4010605396346563
"CCN(CC)c1ncnc2sc(C)cc12
",2.84592,0.7920011944769999,2.538317734188533
"CC(C)[C@@H](CO)NC(=O)Cc1ccccc1[N+](=O)[O-]
",1.2704,0.605682861971,2.5477963583352783
"CCNC(=[NH2+])[C@@H]1CN(C(C)C)CCO1
",-1.1373,0.471092581981,3.8258213084333583
"Cc1ccc(CNC(=O)NC[C@@H](C)C[C@@H](C)O)s1
",2.2627200000000003,0.743882392235,3.1360439136885274
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CCCCC1
",4.3092,0.4157347763050001,2.071580954885452
"O=[N+]([O-])c1cnn(-c2nc(C3CC3)ns2)c1
",1.5094,0.601793303381,2.9709884753483315
"Cc1cc(CC(=O)N(C)[C@H](C)c2cccnc2)no1
",2.14012,0.846712396374,2.797162464371308
"CCC[C@@H]1C[C@@H]1NC(=O)NCC1(CC)CC1
",2.6644,0.7125240697149999,3.487385597267864
"Cc1c(Br)cccc1C[S@](=O)Cc1noc(C2CC2)n1
",3.46682,0.8064022324510001,3.3373543058712354
"O=C(Cl)Cc1ccc2c(c1)OCO2
",1.7232,0.684518705976,2.108588606557681
"COc1cccc(OCC(=O)N(C)c2cc(Cl)ccc2OC)c1
",3.399,0.795336013377,1.9657866479738324
"CC(=O)C[C@H]1CCCN1C(=O)c1ccc(Br)cc1Cl
",3.6862,0.815481769207,2.6088629611894376
"COCCOCCn1cc(I)c(=O)[nH]c1=O
",-0.1958,0.5941710004640001,2.565913510313367
"O=C(NCc1ccco1)[C@H]1CCCN1C(=O)CCSc1ccc(F)cc1
",3.2083,0.7426247212129999,2.6480193296137884
"COC(=O)c1ccccc1CN1CCO[C@H]2CC[C@@H](OC)C[C@H]21
",2.2415,0.7986180854520001,3.3553200406866766
"COc1ccc(CN(C)C(=O)c2nnn[n-]2)cc1F
",0.2487,0.805814555749,3.2857935008539787
"CC(C)CCO[C@@H]1CCCC[C@H]1NC(=O)c1cccc(N2CCOC2=O)c1
",3.7469,0.7663752119089999,3.12663830853278
"CC(=O)c1c(C)[nH]c(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1C
",4.2583400000000005,0.6406343117600001,2.317938192698381
"Cc1cccc(O[C@H](C)C(=O)Nc2ccc(Sc3nncn3C)cc2)c1
",3.68072,0.699113931716,2.616847944998403
"Cc1nn(-c2nc3ccccc3o2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)CC(=O)N2
",2.15952,0.578259583599,3.4994078441551344
"Cc1nc(CNC(=O)c2ccc(OCC(N)=O)cc2)c(C)s1
",1.55404,0.852209409046,2.184975563996341
"CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
",3.3832,0.815835291666,2.1739086541457144
"O=C(CC[C@@H]1CCCO1)OCc1nc(-c2ccccc2)no1
",2.739,0.7598560069120001,2.565423114496649
"CNC(=O)CN(C)C(=O)CCCc1cc(F)ccc1F
",1.4919,0.868559593693,2.1202337441093846
"CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1C(F)(F)F
",3.3760800000000004,0.8879569558820001,2.9998839536031543
"CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
",2.6524,0.688564176239,3.252271594752698
"CCOC(=O)[C@@]1(NC)CC[C@@H]([NH+]2CCC[C@H](C)[C@@H]2C)C1
",0.7635,0.761382623082,5.243656967251309
"CC1(C)CC(=O)C2=C(C1)NC1=NC(=O)NC(=O)[C@@H]1[C@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1
",4.8479,0.622829457188,3.961118743312878
"CCc1c(C)sc2nc(SCCCC#N)n(C[C@@H]3CCCO3)c(=O)c12
",3.9037,0.402014857039,3.185066549782892
"CC(C)c1ccc(CS(=O)(=O)C[C@@H](C)CO)cc1
",2.3532,0.8638411487919999,2.698155035372812
"Cc1ccoc1[C@H](C)NCCc1nc(-c2ccc(Cl)cc2)no1
",4.18472,0.70475379544,2.9024484382987867
"COc1ccc(/C=C/C(=O)c2cccc(F)c2)c(OC)c1
",3.739,0.6023539294560001,1.8833356673682842
"CCc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)c1
",4.6149,0.303994696015,2.880813347086709
"Cc1noc(C)c1CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)CC1
",2.01704,0.710265869185,2.4932798245933943
"Cc1cc(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)c(C)o1
",-0.49436,0.774183280785,3.776137197336885
"C[C@@H](O)CCN(C)S(=O)(=O)c1ccccc1OC(F)(F)F
",1.9766,0.872105242363,2.8005209570857943
"COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)cc1
",-0.3319,0.7773380519059999,3.591887602625655
"Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccn(C)n3)c2Cl)cc1
",3.18744,0.779274169614,2.2373012310853118
"Cc1ccc([N+](=O)[O-])c(N(C)[C@H]2CCC[NH2+]C2)c1
",1.06522,0.6530376734510001,3.989568035372813
"CCc1ccccc1OCC(=O)NCc1cscn1
",2.4007,0.881392833602,2.0781577547133274
"CC[NH+](CC)[C@@H]1CCN(C(=O)NC[C@H]2CN(CC(C)C)CCO2)C1
",0.0518,0.7071581831110001,4.23165833004273
"Cc1ccc([C@H](C)NC(=O)CS(=O)(=O)CC(C)C)cc1F
",2.38212,0.87692952259,2.7016191389039754
"Cc1ccc([N-]S(=O)(=O)c2cc(F)ccc2[N+](=O)[O-])cc1F
",3.57552,0.61815805895,3.1979314406287376
"CCOC(=O)c1cccc(N2CCCC[C@@H](SCC)C2)n1
",3.3703,0.7652920703730001,2.8951682298130663
"CSC(C)(C)CNC(=O)NC[C@@H]1CCC[NH+](C(C)C)C1
",1.1305,0.697533920669,4.762750353208406
"CCC[NH+]1CCN(Cc2nc3c(N)cccc3o2)CC1
",0.5205,0.814694192364,3.868906776823797
"CC(=O)N1CCCSc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc21
",2.7425,0.814511899647,2.514843698508816
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCN(C(=O)c2ccoc2)CC1
",2.8696,0.465411411691,2.408235236970356
"CC[C@@H](C)[C@@]1(O)CSCC(C)(C)C1
",2.9267,0.736193116443,4.451179134371797
"OC[C@]1([NH2+]C2CC2)CCC[C@H]1CCSc1cccc(Br)c1
",3.1883,0.712085387185,4.385334588505549
"Cc1cccc(C(=O)N2CCN(CCn3cccn3)CC2)c1
",1.64952,0.8688874329090001,1.987784414879064
"O=C(c1ccc(F)cc1F)N1CCN(C(=O)[C@H]2CCCO2)CC1
",1.4282,0.8353085595890001,2.519266039159465
"CC(C)(C)c1ccc(CNC(=O)Cc2csc(-c3cccnc3)n2)cc1
",4.3615,0.6999257961769999,2.11674133977551
"CC(C)(C)c1csc(CNC(=O)N[C@H]2CCC[C@@H]2C(N)=O)n1
",1.8938,0.793585365873,3.3208012483370584
"CCOC(=O)/C=C/C[NH+]1C[C@@H](C)C[C@@H](C)C1
",0.6665,0.5740480639019999,4.943997973830406
"C[C@@H]1C[C@@H]1CN(C)C(=O)c1ccncc1C#CCO
",1.1534,0.8380388991159999,3.3924872488760034
"Cc1ccc(OCc2nccn2C(F)F)c(C)c1
",3.47404,0.814457829487,2.2491480413765292
"CC(C)C[C@@H](CNc1ncc(C(=O)N2CCCCC2)cc1Cl)[NH+](C)C
",2.3322,0.7782093123459999,3.5799543070960014
"COc1ccc([C@@H]2CN(C(=O)c3cncc(Cl)c3)[C@@H]3C4CC[NH+](CC4)[C@H]23)cc1
",2.0289,0.864287257855,5.053757646027751
"Clc1ccc(OC2CC[NH2+]CC2)c2ncccc12
",1.9928,0.904753962469,3.316690317138505
"Cc1c([C@H](C)OC(=O)Nc2ccccc2)sc2ncnn12
",3.40892,0.788516061482,2.9265851528899898
"COC(=O)c1sc(-c2ccccc2Cl)cc1N
",3.4373,0.830597944552,2.1368364672742715
"CSc1cccc(NC(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)c1
",4.27372,0.430172762209,2.330856006201124
"CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)C[C@@H]2C=c3ccccc3=[NH+]C2=O)cc1
",-0.4318,0.512863047232,3.655180613862487
"CC(C)(C)OC(=O)N1CCC[C@@H](Sc2ccccn2)C1
",3.5732,0.815546881428,2.809054305871236
"C[C@H]1CN(C(=O)CC2CCC2)CC[C@H]1c1ccccc1
",3.8288,0.792474486382,2.7959136460559098
"CC(C)c1noc([C@@H](C)[NH+]2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)n1
",2.7301,0.8341982782940001,4.082098306429621
"COc1ccc([C@@H]([NH2+]Cc2ccc(C)cc2OC)C2CC2)cc1
",3.22692,0.838451397543,3.291270062828102
"CCO/C=C(/C#N)C(=O)NCc1ccnc(OC(C)(C)C)c1
",2.31908,0.495779425909,2.8554395110329107
"CCOc1cc(OC)ccc1C(=O)CN1C(=O)c2ccccc2O[C@@H](C)C1=O
",2.7265,0.560740862016,2.676899964694446
"C[C@@H]1c2ccc(F)cc2CCN1C(=O)NCCCC(C)(C)CO
",3.2531,0.80445021219,2.9821549318052814
"COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1S(N)(=O)=O
",2.9017,0.851409957828,1.8364107407157704
"N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)[C@@H]1c1ccsc1
",5.14348,0.590827190007,3.7667175437525255
"O=C(CCc1cc(Cl)cs1)N[C@@H]1CCc2c(O)cccc21
",3.8434,0.870171899352,2.9974774605822976
"COC(=O)CN1C(=O)C[C@@H](C(N)=O)S/C1=N\c1ccccc1
",0.6665,0.835772025397,3.0012410561010707
"CCCOc1ccc(CO)cc1-c1cnn(C)c1
",2.3682,0.88132303001,2.154016330969288
"COc1ccc(NC(=O)[C@@H](C#N)Cc2c[nH]c3ncccc23)cc1
",2.89248,0.7498566520890001,2.71726965417359
"Cn1c(=O)[nH]c2cc(C(=O)Nc3ccc(Oc4cccnc4)nc3)ccc21
",2.7012,0.579215904154,2.3393034766309224
"CSc1ccc([C@H](O)c2ccc(Br)s2)cc1
",4.3142,0.816326593056,2.7444669308830747
"CC(=O)N1CCc2cc(C(=O)N3CCCc4c(C)ccc(F)c43)ccc21
",3.63612,0.7657125941419999,2.417172376713397
"O=C(c1ccccc1Oc1ccc(Cl)cc1Cl)N1CC[C@H](O)C1
",3.9925,0.876818146311,2.3897342048399377
"CC(C)C[C@@H](C[NH3+])C(=O)NCCc1ccc(Cl)cc1
",1.9029,0.793764517203,2.9571070440296747
"C[C@H]1CN(CCC(=O)NNC(=O)c2cc3c(s2)CCCC3)C[C@H](C)O1
",1.8872,0.804622325159,3.18581891064222
"CCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2[C@H]2CCCc3ccccc32)cc1OC
",5.2161,0.5525594936980001,3.2400875898878394
"CONC(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1
",2.5493,0.818361123972,2.6877598919518224
"O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)N1CCc2ccccc2C1
",3.7373,0.333968951879,2.4345042994757176
"COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1
",3.2094,0.548884164378,3.3869379728114746
"COc1cccc(CCCNC(=O)[C@H]2CCO[C@@H]2C)c1
",2.169,0.813327324045,2.9126294355295936
"Cc1ccccc1NC(=O)C[NH+]1CCC(CC(=O)[O-])CC1
",-0.63158,0.790236929409,3.754516632166197
"CC[C@@H](C)NC(=O)NCc1ccc(CS(=O)(=O)NC)cc1
",1.3335,0.7174023039120001,2.505570982849504
"CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3n2C)c1
",5.88888,0.30158866635000003,2.5167782952202185
"C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)o1
",3.2015,0.661527283089,2.7744887644194978
"N#Cc1ccc(NC[C@@H]2CCCN(c3ncccn3)C2)c(C(F)(F)F)c1
",3.69558,0.874768570746,2.9219329761834345
"CC1(C)CCC[C@@H]1[NH2+]CCCc1ccccc1
",2.7613,0.7476751866060001,3.615291787767765
"COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C#N)cc2)c1
",3.25058,0.8676643115739999,1.7350618187252191
"Cc1cccc(OC(=O)c2cccnc2N(C)C)c1C
",2.9836400000000003,0.628588042346,2.088928662524303
"NC(=O)N[C@@H](CC(=O)Nc1cccc(-c2cn[nH]c2)c1)c1cccs1
",2.8764,0.540814979079,2.8575139224806168
"O=C(COc1ccc2ccccc2c1Br)NCCNC(=O)c1ccccc1O
",3.2329,0.482022034716,2.039695621585741
"Cc1ccc([C@H]2CSCC[NH+]2Cc2cccc(OCCCC#N)c2)o1
",3.1436,0.7631333922239999,4.317266334913878
"CC(C)Oc1cccnc1C(=O)N[C@H](C)C(C)C
",2.6431,0.870645426322,2.625373304603581
"Cc1cn2c(=O)cc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)nc2s1
",4.811719999999998,0.366575107166,2.686299496929172
"C[C@](O)(CNC(=O)CCc1ccsc1)c1cccs1
",2.7661,0.855834007649,3.042680219572082
"COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)cc1
",3.01192,0.487590039534,2.552289034550519
"CC[C@@H]1CN(c2cccc(C(=O)OC)n2)C[C@H](C)O1
",1.8719,0.7850612833,3.1535660364164735
"Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)c1
",4.46352,0.7435782356749999,2.2964119617358687
"CC(C)(C[NH2+]Cc1ccccc1O)S(C)(=O)=O
",0.2788,0.8154631847079999,3.474675812609787
"COc1c(C(=O)NC[C@](C)(O)CCC(C)C)c(C)nn1C
",1.65412,0.8088654920739999,3.168370467575305
"Cn1c(CC(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc21
",1.8848,0.401000969577,2.3237460062011253
"NC(=O)c1ccc(/C=C/C(=O)N[C@@H]2CCN(c3ccccc3)C2)cc1
",2.1938,0.8250762351880001,2.4519754609421547
"COCc1cc(=O)[nH]c(-c2ccccc2OC(F)(F)F)n1
",2.4819,0.941045244065,2.5081892437743445
"C[C@@](C[NH3+])(c1ccccc1)N1CCOCC1
",0.4759,0.8225920905799999,3.3150612452643458
"CC(C)(C)OC(=O)/C=C(\N)c1ccccc1
",2.3279,0.613974640271,2.170820389480712
"CCC[C@@H]1CCCN(C(=O)c2cn(C)nc2C(C)(C)C)C1
",3.3699,0.8397081973289999,2.905273007141002
"CC(C)N1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCCC1
",4.0863,0.833143545622,3.3925949388536862
"CC1(C)C[C@@](CO)(N2CC[NH2+]CC2)C(C)(C)O1
",-0.426,0.718257334851,5.219212127676301
"O=S(=O)(CC1CCCCC1)N[C@H](CO)c1ccc(Cl)c(F)c1
",3.0122,0.8204206666930001,2.8520975504264183
"CC(C)(C)NC(=O)Nc1cccc(C(=O)N2Cc3nc(-c4ccccc4)sc3C2)c1
",4.8861,0.606355021925,2.366802539525521
"O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2cccc(F)c2)N1Cc1cccnc1
",4.3562,0.544875654257,2.7300867254722596
"Cc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1[N+](=O)[O-]
",5.32782,0.278711671283,2.396166856403553
"C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)o1
",2.9267,0.7137170264020001,3.5998284293802016
"CCc1ccc(OCC[C@H]2CCC[C@]2([NH3+])C(N)=O)cc1
",1.284,0.830644914765,3.5887883568714107
"O=C(CC[C@H]1CCCOC1)O[C@@H](C1CCCCC1)C(F)(F)F
",4.2476,0.681333620669,3.440113332704305
"CCOCCN(C)C(=O)C(=O)Nc1ccc2c(c1)oc(=O)n2C
",0.5649,0.65387260447,2.517656256490317
"C[C@@H](CC[NH2+][C@@H]1CCSc2ccc(Cl)cc21)[S@](C)=O
",2.5974,0.902672307348,4.857610963447415
"CSCCCC(=O)NC[C@@H]1COC2(CCCC2)O1
",1.9315,0.755658550619,3.5258961240436504
"Oc1ccc(Cl)cc1CNc1ccc2c(c1)CCC2
",4.1464,0.846722066621,1.9724058666014412
"C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)CCC(=O)N2
",1.9213,0.8031415975239999,2.630207594366391
"CCc1cc(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)sc1C
",0.59992,0.830946899057,3.361582782394712
"O=C(NCCCO)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F
",3.6007,0.43087791707,2.0346778743329916
"C[C@@H]([NH3+])Cc1cc(Cl)ccc1O[C@@H]1CCOC2(CCC2)C1
",2.9934,0.919502086098,4.290166212228036
"C[C@H]1C[C@](O)(CCC(F)(F)F)CS1
",2.5854,0.7601232431139999,4.319648817629717
"C[C@H](C(=O)NC[C@H]1CC(=O)N(C2CC2)C1)n1cnc2ccccc21
",1.7244,0.916699199139,3.1690776182172438
"COCCn1nnnc1C[NH+]1[C@H]2CCC[C@@H]1CC(NC(C)=O)C2
",-1.0759999999999998,0.7319399860770001,5.561504593204776
"Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21
",2.4034,0.554256432348,2.240157258639845
"Cc1cnc(CN(Cc2c(C)noc2C)[C@H]2CC[NH+](C)C2)o1
",0.8770600000000001,0.902042430329,4.578501670173288
"COC(=O)c1cccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)n1
",3.1566,0.777842092846,3.6982370059940117
"CCC(=O)N[C@@H]1CCC[NH+](Cc2c(Cl)cccc2OC)C1
",1.4221,0.872467997082,4.1026806119736055
"Cc1ccc2cccc(OCCn3cc(-c4cncnc4)nn3)c2n1
",2.67072,0.556749015419,2.492329822455229
"COc1ccc2c(c1)[C@H]([NH2+][C@@H](C(=O)[O-])C1CC1)CC2
",-0.2256,0.822881354311,4.32351117429746
"O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N1CCCCC1)N1CCCCC1
",4.2895,0.404482795471,3.0000986409194184
"CCC(=O)Nc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c1
",4.2762400000000005,0.544713968597,2.8659897738857167
"O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Cl
",3.4668,0.5312576099849999,2.8172942300524038
"O=c1oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(Cl)cc2c2c1CCCC2
",0.5039,0.547087607311,3.8183725895725606
"CCOC(=O)N1CCN([C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)CC1
",2.1268,0.84524750686,2.898022424030241
"CC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1
",3.5513,0.7111422968440001,1.9198582129559905
"COc1ccc(F)cc1NC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",4.0769,0.7883181958329999,2.889538433354904
"C=C(C)COc1cccc(NC(=O)N2CC[C@@H](COCC)C2)c1
",3.5318,0.764241227318,2.6782220154908263
"COc1ccc([C@H]2[C@H](C(=O)NN3Cc4ccccc4C3)CC(=O)N2C)cc1
",2.2616,0.904826354394,3.238211335505805
"O=C(Nc1ccccn1)c1cc(=O)c(OCc2ccccc2Cl)c[nH]1
",3.2546,0.723454442947,2.2433454669458737
"Cc1ccc2n[nH]cc2c1C(=O)[O-]
",0.23482,0.690736935153,3.3594166730857484
"Cc1nccn1Cc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cc1
",4.11252,0.560815652408,2.2384159510021213
"CC(C)[C@@H](CO)NC(=O)c1ccc(Br)cc1
",2.1958,0.893741056548,2.277519167019033
"CC[C@H](C)[C@@](C)(O)CNC(=O)C1=CCCCO1
",1.594,0.7750587300480001,3.8447374830243017
"CCC[C@@H](NC(=O)c1sc(C)nc1C)C(=O)OC
",1.83144,0.834415761894,2.609793496911273
"C[C@@H](Cl)C(=O)N1CCN(c2nccn2C)CC1
",0.696,0.7445262461069999,2.8508416658532045
"C[C@@](O)(CO)CNc1ncc(Cl)cc1F
",1.0293,0.738260497445,3.091180805107891
"Fc1ccc2c(c1)[C@H](Nc1ncccn1)CCS2
",3.2647,0.8852154157350001,2.8934235767371077
"O=C(COc1ccc([N+](=O)[O-])cc1C(F)(F)F)Nc1ccccc1N1CCCC1=O
",3.7579,0.546700727733,2.285134273702047
"CCC(=O)O[C@@]1(Cc2ccc(CC)cc2)C[C@@H](C)[NH+](C)C[C@@H]1C
",2.4265,0.845377254254,4.556909229527003
"CCS(=O)(=O)CCN(C)C(=O)/C=C/c1nc2ccccc2o1
",1.7341,0.762511683163,2.6309102424326594
"C[NH+]1[C@H]2CC[C@@H]1CN(c1[nH+]c3c(cc1C(=O)[O-])CCC3)CC2
",-1.3913,0.773660895339,6.581018269296656
"COC[C@H](C)NC(=O)NCCOc1ccc(C#N)cc1
",1.27118,0.743701755791,2.4754534816954106
"C[C@@H](c1nccs1)N(C)c1nc2nonc2nc1NC1CCCC1
",3.0212,0.745936782116,3.5488402705137725
"CCc1cc(OC)n2c(nc3ccccc32)c1C#N
",2.93018,0.6970057820379999,2.5375976614732347
"COc1ccc(C(=O)C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)cc1
",2.3575,0.667894094957,1.9633342678508503
"Cc1nc2ccc(C(=O)NNC(=O)c3ccncc3)cc2nc1C
",1.7164400000000002,0.70597049009,2.12156832435201
"COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cnccc4o3)c2)cc1Cl
",4.5097,0.471698844149,2.2890613908165083
"Cc1nc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])sc1C
",3.61204,0.396585628409,2.4944229292780484
"COc1ccccc1NC(=O)[C@H](C)Sc1nnnn1-c1ccc(C(C)C)cc1
",3.9136,0.588574409272,2.5077976652412217
"C[NH+](CC[C@@H](N)c1cccc(Cl)c1)CC(C)(C)O
",1.0155,0.733635461791,4.1870313940652935
"Cc1ccnc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)c1
",1.68282,0.7885401357340001,2.4855937019300662
"Cc1cccc(OCC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)c1
",3.72202,0.42444725659,2.6379232021648034
"CCc1nn2c(=O)cc(COc3ccc(-c4nc5sc6c(c5c(=O)[nH]4)CCCC6)cc3)nc2s1
",4.1362,0.381352226707,2.7825223511642747
"Cc1cccc(CNC(=O)C[NH+]2CCC[C@H]2CN2CCOCC2)c1
",-0.00928,0.79261803964,3.9796354204150464
"CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
",2.13062,0.5202877284699999,2.78400518300982
"O=C(c1ccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCCCC3)CC2)cc1)N1CCC[C@H](O)C1
",2.2409,0.58909711435,3.698293997508932
"Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)ccc3C)c2C2CC[NH2+]CC2)cc1
",3.83564,0.66578142703,2.980450834403525
"CCc1nc2ccccc2n1C1CCN(C(=O)N[C@H]2CC(=O)N(C)C2)CC1
",2.1759,0.904312337585,2.9246548069831544
"CCc1ccc(C2=CCN(C(=O)[C@@H]3CCCN3C(N)=O)CC2)cc1
",2.4078,0.926391415634,2.7985503545473858
"CCN(C(=O)c1ccc(SC)nc1)c1ccc(C)cc1C
",4.08704,0.7677736834700001,2.2710834082305773
"C[C@@H]1C[C@H]1NC(=O)c1ccc(Cl)c2cccnc12
",3.0264,0.8920064746870001,2.7906313171422177
"Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1N1CCOC1=O
",3.69382,0.900563931069,2.889047973480791
"C[C@]1(C(N)=O)CN(C(=O)c2ccc(N3CCCC3)cc2)CCO1
",1.0032,0.915043723272,2.8615280509937837
"Cc1ccccc1CS[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
",5.65712,0.56358415934,2.6472462392351126
"Cc1occc1C(=O)NCC(=O)N1CCC[C@H]1c1cccc(F)c1
",2.82062,0.931235149091,2.645497413370915
"C[C@@H]1CCN(C(=O)c2ccccc2OCC(N)=O)c2ccccc21
",2.7047,0.935324693467,2.5839879111084705
"NS(=O)(=O)CCCC(=O)N1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
",-2.1993,0.521312232714,4.642427187807424
"CCc1nncn1CCNC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C
",1.3433,0.839914720028,3.941157402183213
"C[C@H]1C[NH+](Cc2cc[nH]c2)[C@@H]1c1ccccc1
",1.7906,0.8028938422699999,4.612255492910043
"CCC(=O)Nc1ccc([C@@H](C)NC(=O)NCCC(F)(F)F)cc1
",3.3477,0.734134036836,2.514069642900637
"Cc1cc([N+](=O)[O-])cnc1Nc1cccc(C[S@](=O)C(C)(C)C)c1
",4.08902,0.625989389531,3.08203575656618
"Cc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)c(C)c2)cn1
",1.31834,0.870748358306,2.0744386740727343
"C=CCOc1ccc(NC(=O)c2ccco2)cc1
",3.0967,0.8105235519539999,1.8265651301339272
"Cc1ccc(C)n1NC[C@@H](O)COC1CCC(C)CC1
",2.6046400000000003,0.839398975551,3.3412559542228837
"Cc1oc(-c2ccccc2)nc1C(=O)N1CCC([C@H](O)c2ccccc2)CC1
",4.23582,0.709995800931,2.626353350624756
"CC[NH2+][C@H](c1csc(C)c1)[C@H]1CN(CC)CCO1
",1.40162,0.884522762181,4.436361597685204
"Cc1ccc(-n2ncc(C(=O)NCCn3cccc3)c2C(F)(F)F)cc1
",3.43102,0.7404036716060001,2.4028103113814687
"CC[C@H](C)C[C@H](C)NC(=O)C[NH+](C)C(C)C
",0.8504,0.6770752075669999,4.49761915752476
"Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCc3ccccc3Br)CC2)s1
",4.24094,0.5769250264970001,2.5225535220772937
"C[C@H](CCCO)[NH2+]C1CC(c2cccc(Cl)c2)C1
",2.3104,0.817529857329,3.7268871122958886
"CSc1ccccc1N[C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1
",3.105,0.824021142334,4.288794948964183
"CCC1(CNC(=O)C2=Cc3cc(OC)ccc3OC2)CC1
",2.7774,0.9002679869820001,2.584091860327866
"C[NH+]1CCC(NC(=O)N2CCO[C@@H](c3ccccc3)C2)CC1
",0.4466,0.8505619621960001,3.7214617646445767
"Cc1cc(C(=O)NC2CCCC2)ccc1NCCn1c(=O)oc2ccccc21
",3.68742,0.666083647071,2.1903323309874487
"O=C(COc1ccccc1)N(Cc1ccncc1)c1nc2c(F)cccc2s1
",4.4426,0.464959642282,2.195360077495684
"COc1cc(OC)cc([C@H]([NH3+])[C@@]2(C)CCCO2)c1
",1.5559,0.8924739468619999,3.8460571632960616
"CCc1c(C(=O)NC[C@@H]2COc3ccccc3O2)c(=O)cc(C)n1CC[NH+]1CCCCC1
",1.35772,0.689368451419,4.005210131041048
"CC(C)c1cc(C(=O)N[C@@H](C)C(=O)N2CCCC[C@@H]2C)on1
",2.3173,0.927268412011,3.1494135560293657
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)COc2ccccc2)cc1
",3.2324,0.807775107171,2.032607594366389
"CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1F
",0.16448,0.704519702045,3.3004769160402887
"CCCC[C@H](C(=O)OC)C(=O)c1ccc2nccnc2c1
",2.7919,0.46090889308,2.7360937578443565
"N#Cc1ccc(CNC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1
",1.6817799999999998,0.8581837001389999,3.201765883941236
"C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)C[C@H](O)c2cccc(F)c2)C1
",3.998,0.877826827172,3.2651138615318427
"CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1
",1.7501,0.734440425396,1.982228390543364
"Cc1occc1C(=O)NNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
",2.91052,0.519944448633,2.2726879984443027
"CCCC[C@H](C(=O)[O-])[C@H](O)c1cccc(C2CC2)c1
",2.1537,0.820618627032,3.377895532899672
"COC(=O)COc1c(C)cc(C[NH+]2CCC(c3cnn(C)c3)CC2)cc1C
",1.55124,0.789237023327,3.616406326210491
"CC[C@@H](C#N)Oc1cccc(CNC(=O)NCC2(C)CCCC2)c1
",3.74708,0.7766807896160001,3.0501838387102818
"CCc1nsc(N2CCN(C(=O)NCC[NH+](CC)CC)CC2)n1
",-0.1432,0.747262629298,3.5359795362874435
"Cc1cccc(OC[C@H](O)CNC(=O)Cn2c(=O)cnc3ccccc32)c1
",1.26102,0.663446436626,2.6023055562339046
"COC(=O)C[C@H](C)N1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC1
",1.55362,0.7118511464480001,2.864550852268413
"NS(=O)(=O)c1cc(C(=O)OCc2ccc(Cl)cc2Cl)cs1
",3.0593,0.833125405805,2.274225806666987
"O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1cccc2ccccc12
",3.6369,0.618696126159,2.493056423376484
"Cc1ccc(N2N=C(C(=O)NCCSCc3cccs3)NCC2=O)cc1
",2.35582,0.7150382390729999,2.8000713356175058
"C[C@@](O)(c1ccc(Cl)cc1Cl)[C@@H](F)C(=O)[O-]
",1.2889,0.906470265174,3.739863458431092
"COc1cc([N-]S(=O)(=O)C[C@H](C)CCl)cc(OC)c1
",2.9137,0.72022924263,3.936891380959713
"CCCCN(C)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1
",3.8225,0.8638872783179999,1.9521283263780769
"COc1ccc(-c2nnc3sc(CN4CCc5ccccc5C4)cn23)cc1
",4.0247,0.520072523627,2.478141346453405
"CC[NH2+][C@@H](CC)[C@@H](C)c1nc(C(C)(C)OC)no1
",1.4165,0.80927161507,4.742164086372985
"CCn1c(SCCCC#N)nc2cc(S(N)(=O)=O)ccc21
",2.09948,0.649965196975,2.4339380501403927
"C[C@H](Oc1cccc(C=O)c1)C(=O)N1CCN(Cc2ccncc2)CC1
",2.0058,0.747352839995,2.579482714229174
"O=C(CCc1cccs1)NNc1ccc(F)cc1F
",3.1022,0.816909054911,2.1401104819860564
"C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccncc1
",3.1549,0.917626955677,2.1857725272643886
"Cc1cc(NC(=O)C(=O)NC[C@H](O)c2cccs2)no1
",0.8328200000000001,0.7362891808490001,2.8726674926844233
"CCONC(=O)[C@H]1CSCN1C(=O)c1ccc(C(C)(C)C)cc1
",2.5669,0.856834388077,2.9190054812558284
"C[C@@H](CCC[C@@H](C)[NH3+])c1nc(-c2ncc(Cl)cc2Cl)no1
",3.3426,0.86454270972,3.951441485057273
"COC(=O)[C@H]1CCCCN1C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.6028,0.7423353501559999,4.355078434659394
"O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC[C@H]1CCn1cccn1
",3.0638,0.718842324703,2.9363994319784124
"O=C(C[NH+]1CCC[C@@H]2CCCC[C@@H]21)Nc1ccccc1[N+](=O)[O-]
",1.7708,0.6607963960509999,4.2296710896377245
"O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1Br
",4.955,0.78298892582,1.7914002802636784
"CCOc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
",2.9161,0.688321980892,2.7604374947030266
"CCOC(=O)c1cccc(N[C@@H](C)CN2CC[NH+](C)CC2)n1
",-0.111,0.740573675529,3.893392681207851
"Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)c1
",3.37066,0.697823775494,3.2811648114427583
"CCC[C@@H](C)CC(=O)N1CCc2ccc(Cl)cc2C1
",4.051,0.7844518104899999,2.5798274861419888
"O=C([O-])c1cn(-c2ccnc3ccc(Cl)cc23)cn1
",1.4374,0.714805886012,2.801318174293748
"CC1(C)C(C(=O)N2CCC[C@H](S(N)(=O)=O)C2)C1(C)C
",0.9481,0.833153205015,3.191481822136184
"C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
",1.8445,0.677132378578,3.0438782387871512
"Cc1noc(C)c1[C@H](C)NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
",2.6404400000000003,0.873070998223,3.3769482475878725
"O=C(Cc1ccccc1)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
",3.1654,0.488087567821,2.3786890036337014
"CC(=O)N(Cc1ccc(NC(=O)N2CCCSCC2)cc1)C1CC1
",3.1683,0.8971990486679999,2.3096785053474846
"C[C@@H](NC(=O)NCc1ccnc(OC(C)(C)C)c1)c1nc(C(C)(C)C)no1
",3.4998,0.8104611808609999,3.157683827277926
"CCCc1noc(CS(=O)(=O)c2cccc(OC)c2)n1
",2.0046,0.814685518529,2.2442479382485807
"CCc1ncc(C(=O)N[C@@H]2CC(=O)N(CC3CCCCC3)C2)cn1
",1.95,0.900255054834,2.924530523738808
"CCc1ccc(C(C)(C)[NH2+]Cc2ccco2)cc1
",2.8407,0.854745040482,3.0330081861729106
"Cc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1sccc1C
",5.13604,0.676385852537,2.7977659752438235
"CCc1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)cc1
",2.1809,0.8351636157529999,3.4258243932544863
"CC[C@H](c1ccccn1)[NH+](C)Cc1ccc(F)c(C)c1
",2.69512,0.882410132773,3.957931763464816
"Cc1ccccc1COc1cccc(NC(=O)N2CC[C@@H](C)[C@@H](O)C2)c1
",3.80862,0.850764161615,2.7980632849798663
"CCc1ccc([C@@H](Br)Cc2ccccn2)cc1
",4.3227,0.732247548574,2.4263705946751437
"CC(C)c1ocnc1CN1CCS(=O)(=O)CC1
",1.0284,0.8211370284639999,3.0799716554903105
"COCC(=O)Nc1cccc(NCc2ccccc2C(F)(F)F)c1
",3.9024,0.8120812265649999,1.9623600140933477
"COc1ccc(N2CCN(CN3C(=O)/C(=N\N(C)C)c4ccccc43)CC2)cc1
",2.0872,0.731476346594,2.4029110753673795
"Cc1cc(C)c(NC(=O)c2ccccc2NC(=O)c2ccccc2)c(C)c1
",5.11646,0.653331718626,1.7169872978704106
"COC(=O)[C@H](C)NC(=O)c1ccc(N2CC[C@H](C)C[C@H]2C)c([N+](=O)[O-])c1
",2.5109,0.489224028022,3.2504914554782034
"COc1ccc(C[NH+]2CCC(NC(=O)c3cc4ccccc4n3C)CC2)cc1OC
",2.1728,0.659511159973,3.1680863762086746
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)c1cccc(-n3cncn3)c1)CC2
",0.1589,0.8814445632960001,4.943291303092588
"COc1ccc(Cl)cc1NC(=O)OC(C)C
",3.3055,0.870598917048,1.74920178482955
"CCOC(=O)c1c(C2CC2)csc1NC(=O)/C=C/c1ccc(C)o1
",4.3555199999999985,0.597670945511,2.5090764320037966
"COC[C@H](NC(=O)Nc1ccc(C)cc1)c1ccc(F)c(F)c1
",3.78242,0.854266390986,2.412444526585501
"COC(=O)c1ccc([C@@H](C)N(C)Cc2nc(-c3cccnc3)no2)o1
",2.7042,0.628272668579,3.0052849679844087
"CC[NH+]1CCN([C@H](C)C(=O)N(C)Cc2ccc(OC)c(F)c2)CC1
",0.4016,0.833647391284,3.759147763021265
"COCc1ccc(S(=O)(=O)CCc2ccc(C)cc2)cc1
",3.15782,0.811657382003,1.7917116777985331
"CC[NH2+][C@@H](C)c1ccn(CCn2cccn2)c1
",1.0291,0.806009196186,4.150445633921612
"Cc1cc(C(=O)Nc2cccc(Cl)c2)c2c(C)nn(-c3cccc(F)c3)c2n1
",5.08214,0.5054458513660001,2.1436846624815526
"COC(=O)[C@@](C)(N)CCCN1CC[NH+]2CCC[C@@H]2C1
",-0.9801,0.6621688583950001,4.9650780171484294
"C[C@H](NC(=O)N1CC[NH+](/C=C/c2ccccc2)CC1)C(=O)[O-]
",-1.2942,0.766917300592,4.270593177485768
"CC1CC[NH+]([C@H](CNC(=O)[C@H]2Cc3ccccc3S2)c2ccccc2)CC1
",2.8757,0.8285427153470001,4.124112158733212
"C[C@]1(C(=O)Nc2cccc(-n3cnnc3)c2)CC(c2ccccc2F)=NO1
",2.9282,0.763935772389,3.1502645357159604
"O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1
",3.2862,0.820445271858,2.8263735127360405
"CCc1cc(N[C@@H]2CC[NH+](Cc3ccccc3)C2)n2nccc2n1
",1.561,0.756201474607,4.226615646386257
"CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)n[nH]1
",0.4923,0.783881712371,2.5132661874225803
"COc1cc(C)c([C@H](C)[NH2+]Cc2cccc3c2OCCO3)cc1OC
",2.60802,0.872655308685,3.4585670914947
"CC(C)[C@H]([NH2+]CC1(C(N)=O)CCOCC1)c1ccccc1Cl
",1.8826,0.843450275686,3.816661484852649
"CC(C)[C@@H](C[NH2+][C@@H]1CCCC1(C)C)N1CC[NH+](C)CC1
",-0.0166,0.749497942516,5.554479211017264
"CCOC[C@H]1CCN(C(=O)[C@@H](C)CCc2cccc(F)c2)C1
",3.2794,0.7604458505600001,2.951489263225396
"COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)C2=O)cc1
",2.3035,0.577791331831,2.4988510693636616
"CN(Cc1ccc(C#N)cc1)C(=O)C1CCC(c2ccccc2)CC1
",4.49068,0.791687293236,2.029287774638181
"Cc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3Cc3ccc(CO)o3)n2)cc1
",2.57212,0.5395340005229999,3.9394700738885486
"Cc1ccn(C/C=C/c2ccccc2)c(=O)c1
",2.87012,0.780881309179,2.1198006477746207
"COc1ccccc1NC(=O)[C@H](C)Sc1ccc(=O)n(-c2ccc(C)cc2)n1
",3.66882,0.6275382282590001,2.557454529895555
"C[C@H]1CN(C(=O)NCCSCC(C)(C)O)c2ccccc21
",2.8238,0.8169536474860001,3.1433275932082934
"Cc1ccsc1CN[C@@H]1COC[C@@H]1O
",0.90582,0.7956309696330001,3.438656169150132
"CNC(=O)NCC(=O)NCC[C@H]1C[C@H]2CC[C@@H]1C2
",0.8579,0.690423755351,4.0178618571709785
"O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Br)cc3Cl)[C@H]2C1
",1.9626,0.757910971363,3.617732219290203
"COCCn1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nc2cc(Cl)ccc2c1=O
",4.9688,0.293732315035,2.6287172224446262
"CO[C@@H](C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1)c1ccccc1
",3.4863,0.622618497611,3.653667126915348
"COc1ccc(N)cc1NC(=O)c1ccccc1OCCC(C)C
",3.9546,0.7288727537749999,1.8625271782724508
"COc1cccc(S(=O)(=O)/N=C(\[O-])c2cc(C)cc(F)c2)c1
",1.63852,0.638393825854,2.684709511032912
"Cc1ccccc1[C@@H](C)NC(=O)[C@H]1CC(=O)N(CC2CC2)C1
",2.43072,0.907590070001,2.8231696846548395
"Nc1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N1CCN(c2ccc(F)cc2)CC1
",3.9052,0.75299541843,3.694228696926487
"CC[C@H](C)CN(C)C(=O)N[C@H]1CC[NH+](C2CCCC2)C1
",1.2737,0.7918676083480001,4.809318640526858
"CN(C)c1cccc(CNC(=O)[C@@H]2CCCN(c3cnccn3)C2)[nH+]1
",0.8895,0.88741289514,3.754315845557541
"C[C@H](C(=O)NCCc1ccccc1)N1CC[C@H](C[NH+]2CCCCC2)C1
",1.1245,0.787923192606,3.8709801389180942
"O=Cc1ccc(OCC(=O)NCC2(c3ccccc3)CC2)c(Br)c1
",3.4884,0.722886219033,2.215972622994544
"CC[C@H](NC(=O)NC[C@@H]1CCC[NH+](C)C1)C(=O)N1CCOCC1
",-1.1523,0.628698676303,4.269966269842136
"CC(C)[C@@H](C(=O)NC[C@@](C)(O)c1ccc(F)cc1)[NH+]1CCCCC1
",1.2428,0.740272526159,4.292216779056403
"CC(C)(CNC(=O)NCCNC(=O)c1ccc(Cl)cc1)C(N)=O
",0.8805,0.560863976887,2.1146938672666384
"CN(C)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
",1.8582,0.620888714086,2.296458904252784
"COc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1O
",1.7209,0.748427287838,3.6557546476889344
"Cc1ccccc1[C@H]1C[C@H]1C(=O)O[C@@H]1CC[C@H](S(C)(=O)=O)C1
",2.6074200000000003,0.7972812479510001,3.6357158726482313
"O=C1COc2ccccc2N1Cc1noc(-c2ccc(Cl)cc2)n1
",3.3156,0.717688224545,2.198387309484524
"CCN(C(=O)Nc1cc(-c2ccccc2)on1)[C@H](C)CS(C)(=O)=O
",2.6285,0.860686997895,2.935089721063223
"CC[C@@H](CCO)C[NH2+]Cc1nc(C)c(C)o1
",0.76344,0.734816265433,4.317653993820136
"COCCn1c(C(=O)N2C[C@H](C)Oc3cc(F)ccc32)cc2ccccc21
",3.8545,0.680189971023,2.913090571218918
"CC(C)(C)n1ccnc(N(CC(=O)[O-])CC(F)(F)F)c1=O
",0.1169,0.8100924220469999,3.3842205435090937
"COC1CC[NH+]([C@@H](C)CN2CCOCC2)CC1
",-0.5992,0.743892802093,4.27467389137844
"CCC1(CC)NC(=O)N(Cc2ncc(-c3ccc(F)cc3)o2)C1=O
",3.0913,0.843804383439,2.5080348705801434
"O=C(Nc1ccc(Cl)c(F)c1)C(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.7505,0.774062863217,2.6352107906124846
"Cn1cnnc1Sc1ccc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)o1
",1.17438,0.7172246844239999,4.0921013753518345
"O[C@@H](c1ccccc1F)c1ccc(Cl)c2ccccc12
",4.714,0.690914909847,2.3544933602379228
"N#C/C(=C\c1ccc(-c2ccccc2Br)o1)C(=O)NCc1ccccc1
",4.93248,0.461204874397,2.1909882586944303
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)c1ccc(F)c(F)c1
",2.2692,0.8359958591009999,3.1030607968552677
"Cc1oc(S(N)(=O)=O)cc1C(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1
",2.37662,0.8527028794120001,3.153574951502768
"Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1cccc(-c3nnco3)c1)C2=O
",2.6682200000000003,0.699260425935,2.7804827674807555
"C[C@@H]1COC[C@@H](C)N1C(=O)c1cc2cc(Cl)ccc2[nH]1
",3.0707,0.867336152258,3.246167752475806
"COc1cccc(CN2C(=O)c3cc(C4CC4)nn3C[C@]2(C)C(=O)NC2CCCCCC2)c1
",4.0228,0.6504496582670001,3.1307413339934187
"Cc1c(NC(=O)c2ccc(C#N)cn2)cccc1N1CCOC1=O
",2.4706,0.935610458251,2.387807464623503
"CCC[NH+]1CCC[C@@](O)(c2cc(C)cc(F)c2)CC1
",1.80052,0.86260203585,4.616657763557257
"CCCC(=O)N1CSC[C@H]1C(=O)NCC(C)(C)c1ccccc1
",2.782,0.864977312844,2.8461666419701164
"COc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1OC
",1.2619,0.765921157091,3.058867548162876
"Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@@]23C=C[C@@]12CC=CC3
",0.9067,0.667125451849,5.818813004286349
"Cc1nc2ccccc2n1CCNC(=O)[C@@H]1Cc2ccccc2C(=O)O1
",2.24262,0.735120872009,2.699048868075326
"CC(C)c1nc(S(=O)(=O)NCc2cccc(C#N)c2)c[nH]1
",1.88328,0.886221560677,2.818290570034291
"COc1ccc2cc(-c3ccc(C(=O)Nc4ccc5[nH]ccc5c4)cc3)c(=O)oc2c1
",5.2022,0.383895810907,2.2122329343716274
"N#CCc1ccc(NC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1
",4.19648,0.719624774785,2.119270466945874
"CCc1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCOCCO2
",3.7138,0.6537644829779999,2.8206483129832947
"N#Cc1ccnc(SCc2sc3ccccc3c2Cl)c1
",5.11368,0.604730902815,2.5223444426062915
"Cc1cc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(C)C)C2)cs1
",1.15062,0.844798759839,3.7887933052630536
"CNC(=O)c1ccc(NC(=O)NCC(C)(C)CC(C)C)c(Cl)c1
",3.8934,0.711293180547,2.2934956367821555
"O=C(Cc1ccccc1)NNC(=O)c1ccc(Cl)c(Cl)c1
",2.9971,0.844533494618,1.6616728251257786
"O=c1c2ccc(C(F)(F)F)cc2ncn1C[C@@H]1[NH+]=c2ccc(Cl)cc2=[NH+]1
",-1.491,0.602415481158,4.156116332775011
"CC(C)CCNC(=O)NC[C@@H](C)[NH+]1CCC(C)CC1
",1.035,0.6723951219390001,4.149306156455712
"CN(Cc1ccc(F)c(F)c1)C(=O)[C@](C)(N)C(F)(F)F
",2.2029,0.8717531713009999,2.9969980518311576
"O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Cl)cc1
",2.6446,0.6117849080300001,2.8830424558936087
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc([N+](=O)[O-])ccc1OC
",2.8047,0.587822064048,3.4744058729986382
"Fc1cc2[nH]c([C@@H]3C[NH2+]CCO3)nc2cc1Br
",1.0992,0.839461750847,4.289314079761485
"COc1ccccc1[C@@H]1CCCN1C(=O)N[C@@H](C)Cn1cncn1
",2.2219,0.915215750932,3.041345845641992
"CC[C@H](CSC)N(C)C(=O)Cn1nc2n(c1=O)CCCCC2
",1.3712,0.800610766388,3.3626415605146898
"CCC[C@@H](C)C(=O)N[C@H](c1ccc(F)cc1)c1cccs1
",4.529,0.797881138085,2.7905369353112857
"COc1ccc(C(=O)N(C)c2ccc3nc(C)sc3c2)cc1OC
",3.89852,0.697783032888,2.102259899282785
"Cc1ccc(C)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)c1
",3.71584,0.594472905167,2.61988727327576
"Cc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)c3ccc(C)s3)CCNC2=O)cc1
",4.46284,0.650504182065,2.902201253925885
"CC(=O)NC(=O)c1ccc(-c2cc(N)ccc2C)o1
",2.1135200000000003,0.810889254665,2.199270837015641
"CCc1ccc([C@H](O)c2ccc(F)c(Br)c2)o1
",3.8253,0.905260161267,2.849695675673173
"CC(C)n1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)n1
",4.5778,0.554712152884,2.6470196433098145
"CC(C)[C@](C)(O)CNC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
",2.6249,0.769894496027,3.1764153564318267
"COc1ccc(F)cc1CS(=O)(=O)Cc1ccccc1C
",3.25772,0.837407389419,1.9975168299812418
"CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S1
",3.26962,0.4945776108560001,2.995192951002121
"Cc1cnn(C[C@@H]2CCCCN2C(=O)[C@@H](C)OCC2CC2)c1
",2.3877200000000003,0.810926785905,3.2741403798507056
"CC[C@@H](C#N)Oc1cccc(CNC(=O)Nc2ccc(Cl)c(F)c2)c1
",4.4817800000000005,0.7614466938,2.6995063950080875
"CCOc1ccc(C=O)cc1[C@H](C)CC
",3.4113,0.676028597026,2.5318481972279656
"N#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
",2.11768,0.801013449409,1.8324297742783244
"CNC(=O)NCCOc1ccc(Cl)cc1
",1.6478,0.776801808368,1.6917045473753447
"Cc1cc(NC(=O)NCC2CCC(C)(C)CC2)c[nH]c1=O
",3.02122,0.7918615319,2.6169961403260693
"Cc1nc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cs1
",2.6358200000000003,0.919474656722,2.6978494711121286
"CC[C@@H]1CCC[C@H]([NH+]2CCC[C@@H]2[C@@H]2CCCC2=O)C1
",2.3717,0.83073770832,5.113882143356415
"CCOc1ccc(C[NH2+]C2CCN(C(=O)CC)CC2)cc1F
",1.6888,0.876031353459,3.1313392380800567
"C=CCOCCCC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",1.9631,0.6208809895040001,2.3770231090478
"CCC1(CNC(=O)Nc2ccc(C(=O)NC(C)C)c(C)c2)CC1
",3.44492,0.736057146088,2.2519472171425683
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1csc(COc2ccc(Cl)cc2)n1
",3.1015,0.834527020397,3.03811835005548
"CNC(=O)[C@@H]1CCCCN1C(=O)c1cc(C2CC2)nc2onc(C)c12
",2.14932,0.926386049618,2.967621340063035
"Cc1c(C(=O)NC[C@@H](C(C)C)N2CCOCC2)cnn1C(C)C
",1.85902,0.873987792917,2.9795637230140724
"COc1cccc(C[NH+]2C[C@H](C(=O)[O-])C3(CC[NH+](C)CC3)C2)c1
",-2.2453,0.699521085936,5.916232036818641
"Cc1nc2cc(C(=O)Nc3nccs3)ccc2n1[C@H]1CCS(=O)(=O)C1
",2.41312,0.757600237603,2.9438528986452983
"C#Cc1cccc(N(C(=O)c2cccc(CN3CCCC3=O)c2)C(C)C)c1
",3.8455,0.736242855131,2.4405053140647417
"CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C)cc1
",4.44672,0.670402659289,2.530322581173042
"O/C(=N\CC[NH2+][C@@H]1CCSc2ccc(F)cc21)c1ncccc1O
",2.0314,0.440742876185,4.131748583939478
"O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1cccc(Cl)c1
",2.6983,0.694149044494,2.585848447045123
"C[C@@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)c1nc[nH]n1
",3.3544,0.6779750513580001,2.8046322813214357
"CCN(CCC#N)C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1
",1.68888,0.879041334547,2.52455519204972
"CC[C@@H]1CC(=O)N(Cc2cc([N+](=O)[O-])ccc2N)C1
",1.9355,0.513289739056,2.870443434562219
"COc1cccc(C[NH+]2CCC[C@@H]([C@H](NC(C)=O)c3nccs3)C2)c1OC
",1.8326,0.762275296953,4.420287748032383
"N#Cc1ccc(NCc2cccc(OCCN3CCOCC3)c2)nc1
",2.27638,0.8367174115,2.193391360916769
"OCCn1nccc1C1CC[NH+](Cc2ccc(Oc3cnccn3)cc2)CC1
",1.4202,0.6549842680210001,3.622001427887872
"COc1ccc(Oc2ncccc2NC(=O)NC[C@H]2CCCO2)cc1
",3.1830000000000003,0.8295105050120001,2.5171191121539565
"COc1cccc(CN(C)C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)c1
",2.65662,0.922506219658,2.4594007195291105
"CSC[C@H](C)NC(=O)N[C@@H](CCO)C(C)C
",1.4441,0.645244401119,3.4446141686964364
"Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccccc4)s3)C2)cc1
",3.66712,0.633390312439,2.6611590356790167
"CN(CCc1ccccn1)C(=O)NC[C@@H]1CCCO1
",1.4445,0.883236105766,2.6530462801781423
"C[C@@H]1CCCC[NH+]1CCCNC(=O)NCc1cccc(Br)c1
",2.0957,0.6638028857,3.994238501084311
"CC(C)CCO[C@H]1CCCC[C@H]1NC(=O)c1cc2c([nH]c1=O)CCCC2=O
",2.9976,0.7928457873029999,3.3477110594660573
"O=C1CNC(=O)N1CCSCc1nccn1C(F)F
",1.0632,0.636746628847,3.023249524076041
"COc1ccc2c(COC(=O)c3c(-c4ccccc4)noc3C)cc(=O)oc2c1
",4.12202,0.358966394607,2.2444226601681194
"Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccccc3C[C@@H](Cl)C#N)n2)cc1
",5.2820800000000006,0.397820159917,3.400110586737989
"COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ncccc1C
",3.1612400000000003,0.923563895297,2.1362622439139507
"Cc1cccc(C)c1NC(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1
",4.64314,0.690814394437,2.5241591716096305
"CO[C@H](C)c1cccc(NC(=O)Nc2cnn(CCO)c2)c1
",2.2268,0.7652561281820001,2.7393224578827913
"CCCC(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2
",2.8066,0.924937481638,2.270749693306662
"CN(C)c1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
",3.189,0.605412424275,2.447549195694558
"CCN(C[C@H](O)c1ccc(C)cc1)C(=O)c1cnn(C2CCCCC2)c1
",3.89242,0.827060129298,2.8659514793019376
"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2[nH]nnc2c1
",3.0226,0.798385187508,2.4932124390726127
"Cc1cc(N2C[C@H](C(=O)[O-])CC2=O)cc(C)c1Br
",1.16874,0.833865222667,3.2516896507574278
"CN(CCc1ccccn1)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1
",2.5153,0.6946714174609999,2.5070942078975005
"Cc1[nH+]ccn1C[C@@H](C)CNC(=O)/C=C/c1cccs1
",2.13782,0.8171014475499999,4.014372712464642
"N#CCOc1cccc(CC(=O)N2CC[C@@H](O)C2)c1
",0.72468,0.880412075904,2.5971443221361827
"CCO[C@@H]1C[C@@H](NC(=O)NCc2ccc(C(=O)NC)cc2)C12CCCCC2
",2.9733,0.710154753889,3.632767553278312
"O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCN(c2ccc(O)cc2)CC1
",2.2755,0.6416591238880001,2.8544773137075534
"COC(=O)c1cc(C)ccc1OCC(=O)NCc1ccc(F)cc1
",2.61592,0.82411882735,1.7643248820611994
"O=[N+]([O-])c1cccc(OC/C=C/CS)c1
",2.4596,0.362056379131,2.59130894297974
"C[NH2+][C@H](COC)CSc1ccccc1Br
",1.7494,0.814178750919,3.853199925987012
"O=C(NCc1cccc(OCC(F)F)n1)N1CCC([NH+]2CCCC2)CC1
",1.0782,0.79952735176,3.7603907202328912
"Clc1cccc(CNC[C@H]2CC[NH+](C3CC3)C2)c1
",1.4968,0.832946565529,4.212265565662927
"CCC(=O)N1CCCC[C@@H]1C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
",1.6995,0.817324133092,2.5140595496638483
"Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c(Br)c1
",3.5540199999999995,0.600831492153,2.890063682768
"Cc1ccc([C@H](C)NC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)o1
",0.94592,0.83961616867,3.114206992982416
"O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
",5.0292,0.732716379234,2.4247248680753266
"CCOCCC(=O)N(Cc1ccccc1)C(C)C
",2.8502,0.690347914097,1.8760163490688375
"C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1cncc2ccccc12
",3.7686,0.906877866729,2.9111575944909056
"CC(C)(C)OC(=O)N1CCCN(C(=O)[C@@H]2CCCS2)c2ccccc21
",4.0604,0.728134076498,3.0686863950080903
"CC(C)(C)Oc1cc(CNC(=O)[C@H]2CN(Cc3ccccc3)CCO2)ccn1
",2.7761,0.826204728691,2.8150040771204825
"Cc1occc1C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-]
",1.01662,0.837620195394,3.3724815661697387
"COc1ccc2c(c1)C=C(C(=O)N1CCN(c3ccccc3O)CC1)CO2
",2.5254,0.903108014597,2.3251218198261867
"C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC1
",-1.4231,0.555967923228,3.5511568210324627
"CS(=O)(=O)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1Cl
",4.373,0.587375291004,2.220713094808721
"COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(I)cc3)cc2C1=O
",3.176,0.399291256194,2.0500197950484864
"CC(=O)Nc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)cc1
",5.3793,0.381101147326,2.855877380603882
"C[C@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)C[C@H](C)O1
",0.5719,0.6039825752260001,3.4637221480802003
"N#CCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
",1.24778,0.369024438183,2.319673455817643
"CC[C@@H](c1ccncc1)N(C)C(=O)NC[C@H](C)Oc1ccccc1C
",3.95002,0.8011662522509999,3.1310828635906787
"Cc1cccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)c1
",4.22112,0.519505827297,2.1805352511915554
"CCOC(=O)C[C@@H]([NH3+])c1cc(Cl)cs1
",1.6377,0.812520219134,3.8787318347491477
"COCCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cccc(F)c21
",3.5849,0.6574011794,2.6170166960507584
"CC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(F)cc3)c2)CC1
",4.7453,0.699173200629,2.9381807310687904
"COc1ccccc1CN1CCC[C@H](c2cc(C(=O)NC3CCCCC3)on2)C1
",4.1253,0.763737910483,2.8191859109926214
"N#Cc1cc(F)ccc1CN1CCOC[C@@H]1C1CC1
",2.30818,0.8377097033509999,2.9564904759823385
"Cc1nc(C)c(C(=O)N2C[C@@H](c3ccccc3C)C[C@@H]2C)s1
",4.08656,0.805213377932,3.108180277340842
"COc1ccccc1NC(=S)NNC(=O)c1ccccc1F
",2.4657,0.59875626438,1.8051903547053672
"CCOCCC(=O)N1c2ccc(C)cc2[C@@H]2C[NH+](C)CC[C@@H]21
",1.1388200000000002,0.857335378249,4.386692278181801
"O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(Br)cc1
",5.3054,0.352671511423,2.278830433968478
"[NH3+][C@H]1CCC[C@@H]([NH2+]CCOCC(F)(F)F)C1
",-0.3182,0.660570648759,5.334921960904229
"CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1
",2.5007,0.7862288067829999,3.0199760950502115
"Nc1ccc(SC[C@@H]2CCCO2)cc1F
",2.679,0.6340544105229999,2.760213291691075
"O=C([C@@H]1Cc2cc(F)ccc2O1)N1CCSCC1
",1.7046,0.781615084993,2.8385208637751784
"C[C@H](C[NH2+]C1CCN(C(=O)CC(C)(C)C)CC1)N1CCc2ccccc21
",2.4282,0.8780354636200001,3.7095721810363385
"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)c1ccccc1N
",0.1604,0.725017132062,4.590060213568362
"CCC[C@@H]1C(=O)N[C@](C)(CC)C(=O)N1[C@@H](C)CC
",2.0807,0.819812425169,3.7616274598109927
"CCc1ncc(C(=O)N2CCc3[nH]nc(CC)c3C2)cn1
",1.523,0.936322381792,2.7237966973552457
"O=C(c1ccc(F)cc1F)C1CCCC1
",3.3377,0.6715109292489999,1.8509946572654543
"Cc1nn(C)cc1Cn1nc(C)c(N)c1C
",1.17236,0.834710070563,2.4777445397490467
"COc1ccncc1NC(=O)/C=C/c1cnc(C(C)(C)C)s1
",3.4961,0.8570648452949999,2.6668262575650683
"CC(C)OC(=O)c1ccc(NC(=O)[C@H]2CCCO2)cc1
",2.3693,0.858710759461,2.335016393783325
"CCOC(=O)[C@@]1(C)CC[NH+](Cc2cccc(OCC)c2)C1
",1.4433,0.8148793710169999,4.090491302977517
"O=[N+]([O-])c1ccc(CN(CCO)CCO)cc1F
",0.5205,0.560643381464,2.292077278425195
"CC(C)c1noc(CCC(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)n1
",2.7383,0.876817391778,3.33235122676781
"Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3sccc3C#N)[C@H]2c2cccs2)cc1
",5.1127,0.610725236686,3.2735649720783853
"CC[C@](C)([C@H]([NH2+]C)C1CCCC1)N1CCOCC1
",1.2393,0.81019383568,4.2362140863729865
"CCc1nc(C)cn1C(=O)Nc1ccc(F)cc1
",2.97322,0.8777015826029999,2.280409887530377
"Nc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@H]2C(=O)[O-])cc1
",-1.272,0.7064521223899999,4.299254122903027
"CSCCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2
",2.4181,0.829156852255,2.8318459533406024
"COc1ccc([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
",5.0152,0.610076283789,3.044934141676735
"COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccccc2)c1OC
",3.67202,0.74728414307,2.9162068549352025
"C[C@@H]1CN([C@H](C(N)=O)c2ccccc2)[C@@H]1c1ccccc1
",2.906,0.927859284384,3.1646766853478105
"COc1ccc(OC)c(CC/[NH+]=C(/N)N[C@@H]2CCOc3ccccc32)c1
",0.755,0.534765179683,3.388685175767634
"CN(C)C(=O)c1cccc(NC(=O)CN2C[C@H](c3ccccc3)OCC2(C)C)c1
",3.179,0.83253870167,2.873205599278192
"COCCN(C[C@H]1C=c2cc(C)ccc2=[NH+]C1=O)S(=O)(=O)c1ccc(Cl)cc1
",-0.37718,0.6852629155769999,3.79388339664711
"Cc1cn2c(n1)N=C1[C@@H]2C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)N1C
",3.17722,0.7944843204150001,3.5872787218117197
"CCc1nn(C)cc1C(=O)N1CSC[C@H]1C(=O)N[C@@H](C)C(C)C
",1.6583,0.893891875618,3.5447763986154506
"C[NH+](C)[C@H](CNC(=O)Nc1cccc(F)c1F)c1cccs1
",2.0336,0.7771836487739999,3.570252153200693
"Brc1ccc(OCC2OCCO2)cc1
",2.2008,0.834793360877,2.2240944693694367
"O=C(Cc1ccc(Cl)cc1)Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1
",5.05,0.398444973916,2.135941937247475
"COc1ccc(F)cc1NC(=O)CSc1nccc2ccccc12
",4.1133,0.68219945297,1.9353277872676105
"O=C(CCc1ccccc1F)Nc1ccncc1
",2.792,0.8926149445970001,1.7085186804297834
"COc1cc(OC)cc(-c2ccc(C(C)=O)cc2)c1
",3.5734,0.765183349951,1.6259322526682034
"CCN(Cc1ccoc1)C(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",4.9812,0.7506294047669999,3.0007402526907114
"CC[C@H](C)[C@H](C(=O)Nc1cc(S(C)(=O)=O)ccc1F)c1ccccc1
",3.9976,0.761454819771,2.7536247834355425
"COc1ccc(-c2n[nH]cc2C(=O)N(C)c2ccccc2)cc1
",3.3619,0.788560457584,2.311971241505302
"C[C@@H]([NH2+]Cc1cccc(-c2ccccn2)c1)c1ccc2c(c1)C(C)(C)C(=O)N2
",3.8029,0.693805763806,3.548396769428176
"CSCC[C@@H](O)[C@H]1CCOC2(CCSCC2)C1
",2.7928,0.849594783695,4.5730822848835295
"COC(=O)c1sc2nc(CCl)nc(Cl)c2c1C
",3.17852,0.477250854849,2.6033401604358737
"CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccs1
",2.25158,0.863316106826,3.200434889644578
"CCNC(=O)c1ccc(C[NH2+][C@H](c2ccccc2)C2CC2)cc1
",2.651,0.8083940137350001,3.199633053683401
"COc1ccc(Cl)c([N-]S(=O)(=O)c2ccccc2C#N)c1
",3.61438,0.838928113474,3.0516149732173155
"Cc1nn(C)c(=O)c(C(=O)Nc2ccccc2Br)c1C
",2.41194,0.916152736115,2.121326051801693
"O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(N2CCCCC2)cn1
",2.3066,0.843385964382,2.085292234027369
"C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N1CC[NH+](Cc2ccccc2)CC1
",1.2894,0.621072601262,3.5785547070830552
"COC(=O)[C@@H](C(C)C)[C@@](C)(O)c1ccc(C)c(F)c1
",2.78682,0.8489309818449999,3.172901921017049
"C[C@@H]1C[NH2+]C[C@H](C(C)(C)C)O1
",0.3832,0.553674322154,5.270575123999254
"Cc1cc(C(=O)NCc2ccc(N3C[C@H](C)O[C@H](C)C3)[nH+]c2)on1
",1.34072,0.924228741667,4.099492324099596
"O=C(Cc1ccc[nH]1)NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1
",1.7468,0.746928096082,4.119407252618795
"COCCOc1ccc(S(=O)(=O)Nc2ccc[nH]c2=O)cc1C
",1.50932,0.7530579890510001,2.2392287152815253
"CC(C)(C)NC(=O)NNc1ncccc1-n1cccc1
",2.2969,0.752680673658,2.5746097514353927
"Cc1cc(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2ccccc12
",4.65522,0.652001143919,2.544075460942155
"COCc1cccc(NC(=O)NC[C@@H](O)c2c(F)cccc2F)c1
",2.9663,0.752127113929,2.575846093049446
"CC[NH+]1CCC[C@@H]1CNc1ccc2nnc(C(F)F)n2n1
",0.541,0.862177151215,4.752336126967087
"NC(=O)c1ccc(NCc2ccc(-n3cncn3)cc2)nn1
",0.7683,0.730670164297,2.3479401841098344
"CCc1nn(C)c(CC2(CC(C)C)C[NH2+]C2)c1Cl
",1.7879,0.8760386499439999,3.7622077336842232
"O=S(=O)([N-]c1cc(Cl)ccc1F)N1CC[NH2+]CC1
",0.6081,0.903545721155,4.578619425991914
"Nc1ccc(Cl)cc1SCc1ccc(F)cc1
",4.3536,0.6329694840860001,1.8814646587636328
"O=S(=O)(Cc1ccccc1Cl)NCc1ccoc1
",2.5526,0.916496884513,2.2584000413765306
"C/C=C(\C)C(=O)NC1CCN(c2ccc(OC)cc2)CC1
",2.7464,0.861658055679,2.108908287968024
"[NH3+]C[C@]1(O)CCC[C@H]1CCOc1ccccc1CO
",0.7209,0.7220312727529999,3.7522963218543066
"CN(C(=O)c1cnc(-c2ccco2)s1)C1CCOCC1
",2.6541,0.869236993272,2.655195901492233
"CC[NH2+]C/C(C)=C/c1ccc([C@H]2C[C@H]2C)o1
",2.3896,0.8113331324549999,4.461217065799333
"CC[NH2+]C[C@H]1CCO[C@@H]1c1ccc(C(C)C)cc1
",2.4709,0.850239378186,3.954643045649004
"Cc1cc(NC(=O)CN2CCN(C(=O)c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)CC2)no1
",3.59202,0.760255394304,3.021904387253852
"CCN(C[C@H]1CC[NH+](Cc2ccccc2)C1)C(=O)c1ccc(Cl)o1
",2.5001,0.870494702868,4.153071598150356
"Cn1nccc1CNC(=O)Cc1noc2ccccc12
",1.4202,0.7858645400650001,2.3530489518901128
"Cc1cc(Br)ccc1NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
",1.81492,0.878022953857,2.813548310784725
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](Sc2ccc(C)c(C)c2)C1
",0.6299399999999999,0.8954746667100001,4.545445828757659
"CCC1CCC([NH2+][C@@H]2CCCC[C@@H]2[C@@H]2CCCC[NH2+]2)CC1
",2.1933,0.799257140588,5.265436362767165
"O=C(Nc1ccc(Cl)c(F)c1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
",4.0801,0.4976344053399999,2.1898488920252444
"COc1cc(F)cc(NC(=O)N(Cc2ccccc2)[C@H](C)CCO)c1
",3.6393,0.783483975309,2.617982219183915
"CCCC[NH+](C)[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
",0.4273,0.690522651794,3.66790932756738
"CC(C)[NH2+]C[C@@H](Cc1cccc(Cl)c1)Cc1nccs1
",3.1697,0.824293026408,3.687316842019298
"CN1c2ccccc2N(C)C1c1cc(O)ccc1O
",2.6826,0.766889257533,2.445015852087652
"O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1
",4.9541,0.5442784529460001,2.6927659630739957
"CC(C)(O)C(=O)[C@H](O)c1ccccc1
",1.06,0.766270024306,2.6154077730356136
"CSc1cccc(NCCC(C)(C)O)c1
",2.9814,0.748091954295,2.246923737940877
"COc1ccc(Cl)cc1NC(=O)N(C)Cc1nccn1C(F)F
",3.6041,0.8783607070630001,2.421625487259549
"CCC[NH2+][C@H]1CCC[C@@H]1CC[NH+]1CCCC[C@@H]1CC
",1.366,0.7033116299590001,6.010746152325439
"O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
",5.8877,0.5977466350330001,2.083206359512296
"O=C([O-])[C@H]1CC=CC[C@H]1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O
",0.6261,0.799026754375,3.5870838641506118
"CCN1CCO[C@@H]([C@H]([NH3+])Cc2ccsc2)C1
",0.6218,0.85488918319,4.018620379876559
"O=C(N[C@H]1C[C@H]2CCCc3cccc1c32)N[C@@H]1CCN(C(=O)C2CCCC2)C1
",3.6416,0.817631805793,3.4988761630492236
"C[C@H]1C[NH2+]C(C)(C)CN1Cc1ccnc2ccccc12
",1.7809,0.908615157163,3.6457589472824563
"O=P(c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1
",0.9406,0.759973085807,3.034391417207787
"Cc1cc(OCC(=O)NNC(=O)/C=C/c2ccc(Cl)cc2)ccc1Br
",3.65052,0.554620896951,2.0987079394733463
"CCN(C)C(=O)c1cccc(OCC(=O)Nc2ccc(C)cc2Cl)c1
",3.75782,0.8279061621100001,1.9290759853405213
"COC1CC[NH+](CCNC(=O)C(C)C)CC1
",-0.5477,0.691257648496,4.041214908914767
"CC(C)CCNC(=O)NNC(=O)COc1ccc(C#N)cc1
",1.31358,0.697095919613,2.101072411411222
"CCNC(=O)CCSc1cc(OC)ccc1N
",1.8957,0.604586388179,2.131510117028771
"CC[C@@H](Nc1ccn(C)n1)C(=O)[O-]
",-0.6395,0.7007346922409999,3.5719929308182934
"Cc1ccccc1-c1nc(N)n(C(=O)c2ccc(C(C)(C)C)cc2)n1
",3.82172,0.74900929786,2.224185684337177
"C#CCN(CC(=O)[O-])C(=O)N1CC[NH+]2CCC[C@H]2C1
",-2.8456,0.585028599738,5.554287952236503
"C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(Br)ccc1F
",3.83678,0.6603091672320001,2.390913223570438
"CN(CC(C)(C)O)C(=O)Cc1ccc(C(F)(F)F)cc1
",2.4772,0.924035887561,2.273010469947652
"CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)[C@@H]4CCCO4)nn3c(O)c2C1
",2.2082,0.786126726519,3.773047131432967
"Cc1c(C(=O)NC[C@@H](C2CC2)[NH+](C)C)cnn1-c1ccccc1Cl
",1.48702,0.839581905256,3.532257553231057
"Clc1cc(NCc2noc(-c3ccccc3)n2)ccc1-n1cccn1
",4.1878,0.560662657499,2.280824209149616
"Cc1cccc([C@@H](CCl)CCOC(C)C)c1
",4.13252,0.653713909929,2.784598399414545
"CS(=O)(=O)C[C@H](Br)Cc1cccc(F)c1F
",2.3154,0.8007602555009999,3.030187810003953
"C/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
",1.4904,0.776206940537,2.6456119084676306
"CCN(Cc1ccc(Cl)s1)Cn1nnc(-c2ccccc2Cl)n1
",4.188,0.62897704829,2.5737873254213866
"C[C@H]1OCC[C@H]1c1cnc(CCl)o1
",2.3058,0.6903153981910001,4.012194751346239
"COc1ccc(OC)c([C@H](O)CNCc2c(C)nn(C)c2C)c1
",1.87734,0.820544043024,2.6707329537833018
"COc1cc(CNC(=O)N(C)Cc2ccccc2O)c2ccccc2n1
",3.2906,0.7269414448970001,2.224266079900252
"Cc1cc(C[NH+]2CCC(c3ccnn3CCO)CC2)c(C)o1
",1.04774,0.8797871432340001,4.000275005538405
"O=C1OC2(CCN(C(=O)c3cnn4ccccc34)CC2)CN1CCOc1ccccc1
",2.8403,0.630005539495,3.064789530227588
"C[C@@H](CNC(=O)c1ccc(N2CCOC2=O)cc1)[NH+]1CCCC1
",0.4402,0.8454688600399999,3.8320351515855005
"N#C/C(=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccc(F)cn1
",2.89868,0.526211083856,2.5904019758698347
"COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCC(=O)O2)cc1
",2.0643,0.802854034076,2.942168434659393
"O=C(NCc1nnc2n1CCCC2)c1c[nH]c2cccc(Br)c12
",2.7882,0.735930930677,2.5610327695295165
"C[C@H](Sc1ccccc1)C(=O)N1CCCN(S(C)(=O)=O)CC1
",1.6611,0.787562748848,2.482264511334364
"CCC(=O)N1CCN(Cc2c[nH]nc2-c2ccccc2)CC1
",2.1309,0.944043013024,2.388760376417526
"Cc1cccc(C(=O)c2ccccc2)n1
",2.62102,0.690403549639,1.64536317247118
"COC(=O)c1ccc(NC(=O)c2noc3c2COc2ccccc2-3)cc1
",3.2729,0.7170107732559999,2.2124627202328906
"CS[C@@H](C)C[NH2+][C@@H](C)c1occc1Br
",2.418,0.896750101558,4.936788152955799
"COc1ccc([C@H]([NH2+]C[C@H](C)SC)C2CC2)cc1
",2.4612,0.8197074872769999,4.030119624834525
"C[NH+](C)CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
",0.9474,0.743940549859,3.2250896675064182
"Cc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccccc2Br)s1
",2.86092,0.8299919494310001,3.8445969227230554
"C[C@H]1CCCN(C(=O)C[NH+]2CCC[C@@H]2[C@@H](C#N)c2ccccc2)C1
",1.59958,0.921594286158,4.553599967184372
"CCS[C@@H]1CC[C@@]1([O-])CNC(=O)Nc1cn(C)nc1CC
",1.1186,0.8352910040000001,4.367222386914036
"O=C(N[C@H]1CC=CCC1)N1CCCN(C(=O)c2ccccc2Cl)CC1
",3.3062,0.807116685308,2.6926504609421547
"Cc1csc([C@@H](NC(=O)c2ccnc(OC3CCC3)c2)C2CC2)n1
",3.65892,0.846048375277,3.0500311237781563
"CC(C)c1cccc(NC(=O)c2ccncc2F)c1
",3.5964,0.890709826792,1.8649429928713968
"Cc1ccc(S(=O)(=O)Nc2ccc3nc([C@H]4CCCO4)[nH]c3c2)cc1
",3.52362,0.730814530273,2.6799389224806163
"CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1
",3.1509,0.741666076938,2.1012772877667327
"COc1ccc(C[NH2+][C@@H]2CCO[C@@]3(CCOC3)C2)cc1Br
",1.8592,0.90063856622,4.75821672625971
"O=C(C1CCCC1)N1CCC(c2cc(O)nc(-c3cnccn3)n2)CC1
",2.5354,0.909939777428,2.6606130927025284
"CCO[C@@H]1CCC[NH+](CCC(=O)Nc2ccc(OC)cc2)C1
",1.1076,0.803624522648,3.888095643941455
"CCC(C#N)(CC)C(=O)NC[C@]1(C)CCCO1
",2.00168,0.8005626676369999,3.637174669482324
"CCCOc1ccccc1/C=C1\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C1=O
",2.4511,0.535954445135,3.1930343975937383
"CC[C@H](Oc1ccccc1)C(=O)N1CCCc2ccccc21
",3.8234,0.8312428247750001,2.4016918127215003
"COC(=O)CCCOc1ccc(C(C)(C)C)cc1C
",3.62452,0.58607764714,1.8832181742937488
"Cn1ccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)n1
",2.4273,0.804898155579,2.3182448210507585
"CCC[C@@](C)(C=O)CN1CC[NH+]2CCC[C@@H]2C1
",0.3546,0.716252613268,5.4604525313715815
"COC(=O)[C@H]1CCN(C(=O)C(C)(C)CCl)C1
",1.2729,0.5639692891879999,2.8218196781358227
"CNC(=O)NCC(=O)NC[C@H]1CCC[C@@H](C)C1
",0.8579,0.693551255213,2.927257386247815
"Cc1cc(C)c(NC(=O)CNC(=O)C2CCCCC2)c(C)c1
",3.24686,0.882315323615,1.8791639624831
"O=C(NCc1cccc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1
",3.3641,0.76751540377,1.948755584002729
"CC(C)[C@H](C)S(=O)(=O)[C@H](C)C(=O)Nc1ccc(F)c(Cl)c1
",3.2654,0.883025143707,3.1190166397875987
"CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3F)C2)c1
",4.1273,0.521469152849,2.8943431237616477
"CC(C)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
",2.5792,0.8602313050329999,2.6688752922126504
"COc1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2C)cc1O
",2.7787,0.7941671842010001,2.700386739744141
"COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccccc1C(F)(F)F
",2.0185,0.7660838224809999,3.325853732990929
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)NNc1cc(C#N)cc(Cl)n1
",2.38896,0.638016998997,2.974799250339915
"COCCOc1cccc(C[NH+]2CCC(N3CCCC3=O)CC2)c1
",0.8815,0.765181917464,3.3809121446493595
"Cc1nc(N(C)C)sc1CNc1ccc(F)cc1OCC(F)F
",3.91262,0.798077111486,2.647906805940867
"CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-]
",3.9711,0.624786420726,2.047132685646824
"CC(C)(CNC(=O)Nc1cncc2ccccc12)CC1CCOCC1
",4.1992,0.822723407806,2.5667396977151054
"CC(C)Oc1ccc(C(=O)Nc2ccccc2Br)cn1
",3.8836,0.892420692304,1.9162201909958332
"Cc1ccc(-n2c(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)nnc2N2CCOCC2)cc1
",2.80282,0.460185059942,3.031680482124976
"COc1cccc(OCCn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1
",4.7835,0.392660018586,2.7169138278559397
"COC(=O)c1sccc1N(C)S(=O)(=O)c1ccc(C(C)C)cc1
",3.4832,0.7550786282459999,2.297340269251748
"Cc1cc([C@H](C)NC(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)c(C)s1
",4.3125800000000005,0.833597183245,3.4852776182172445
"O=C(NC[C@](O)(c1ccco1)C1CC1)NC(c1ccccc1)c1ccccc1
",3.966,0.563985555563,2.9686542053256115
"C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[C@H](CC)C2)cc1
",2.2967,0.776040563119,2.9776803736707453
"NC(=O)c1cccc(COC(=O)Cc2ccc3ccccc3c2)c1
",3.2246,0.7227045528020001,1.8245605631873416
"O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NC1(C(=O)[O-])CCCC1
",0.7709,0.759232778565,2.6323861812315865
"CC(C)[C@H](C)N(C)C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",0.5429999999999999,0.75368929852,4.195785781877453
"CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2S1)C(N)=S
",2.1303,0.838509245403,3.2082961246156483
"CN(Cc1ccc(Cl)cc1)Cc1nc2ccc(Cl)cc2c(=O)[nH]1
",3.8619,0.754017446292,2.1001525540389228
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2ccc(OCc3c(C)noc3C)cc2)C1
",1.75354,0.81054166641,3.837997901571319
"O=C(c1sc(-n2cccc2)nc1-c1ccccc1)N1CCSCC1
",3.7898,0.695764183028,2.4834646566444056
"CN(Cc1ccccc1Br)C(=O)CN1CSCC1=O
",1.9404,0.8438275117899999,2.4673604094171147
"O=C(c1c[nH]c(=O)cn1)N1CCC(OCc2cccnc2)CC1
",0.9863,0.921784343855,2.484670197772916
"COC1CC[NH+](CCNC(=O)/C=C(/C)c2ccccc2Cl)CC1
",1.5532,0.780650483546,3.6048950392460224
"Cc1nn(C)cc1C[NH+](C)[C@H](C)c1cccc(O)c1
",1.21002,0.878041569238,4.124895532899672
"Cc1ccccc1OCCN(C)C(=O)NCc1ccc(Cl)nc1
",3.26382,0.811839969044,2.088632554038924
"CC(C)(C)OC(=O)N1CC[C@@H](CS(=O)(=O)c2nc3ccccc3[nH]2)C1
",2.5936,0.900039365197,2.9887696917113864
"CO[C@H](C)c1cccc(NC(=O)[C@H]2CCCN2C(=O)CC(C)(C)C)c1
",3.7597,0.857083981349,2.9787041952002458
"Cc1ccc(C)c(OCC(=O)NCC2(O)CCOCC2)c1
",1.33994,0.868939388941,2.278859265803748
"CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",0.6742,0.833183925008,5.2769905880058685
"Cc1ccc(-c2ccc(C(=O)Nc3cccc4ccccc34)c(=O)[nH]2)cc1
",4.75582,0.532692577218,1.9298709322522212
"Cc1ccc(C[C@H](Br)CCCc2cccs2)nc1
",4.78042,0.666227467819,2.8943048874438184
"Cc1cc(=O)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1-c1ccccc1[N+](=O)[O-]
",3.06492,0.438908813639,2.3217355885497817
"Cc1cc(-c2csc(NCc3ccco3)n2)c(C)n1CC(F)(F)F
",4.99584,0.671342864011,2.628331081831581
"CC(=O)Nc1nc2ccc(NC(=O)c3sccc3-c3ccc(C)cc3)cc2s1
",5.54392,0.453742709039,2.179534852354971
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)CCc1cccc(F)c1
",2.015,0.833736544323,4.016515355104879
"COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1
",5.1354,0.527203792098,3.473805018161623
"Cc1ccc(NC(=O)CCNC(=O)Cc2ccc(F)cc2F)c(Cl)c1
",3.61412,0.7991524820270001,1.94502514922012
"COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccccc5C)nc4nc3C2)cc1OC
",4.65492,0.370298227392,3.1241561001231464
"Cn1ccnc1SCc1ccc(C(=O)N2CC[C@@](C)(CCc3ccccc3)C2)o1
",4.7904,0.503427950677,3.107550410023002
"COc1cccc([C@@H]2C[C@H](c3cccc(OC)c3)n3nnnc3N2)c1
",2.8366,0.783486837309,3.3609864613627725
"CCC(CC)(NC(=O)N(C)C1CC[NH2+]CC1)C(=O)[O-]
",-1.3377,0.685380173368,4.434252563434018
"O=C(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C1=COCCO1
",2.8503,0.486992315314,2.2503157471338326
"Cc1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1
",1.77762,0.687961350992,2.4230768188127367
"Clc1ccc(C[NH2+]Cc2ccncc2)c(Cl)c1
",2.652,0.903877064698,3.0935300041325497
"C[C@@H]1C[C@H](NC(=O)N(C)Cc2ccc(F)cc2)C(=O)N1c1ccccc1
",3.1611,0.903091437447,2.9623760950502103
"[NH3+][C@H]1CC[C@H](Oc2ccccc2S(=O)(=O)C(F)F)C1
",1.2247,0.917759264371,3.8708372488760032
"Cc1cc(C)c(OCC(=O)Nc2cccc(-c3ccc(CO)o3)c2)c(Br)c1
",4.83574,0.561874864749,2.215472520542475
"COc1cc(-c2ccccc2)sc1C(=O)NC[C@@H](O)C(C)(C)C
",3.5605,0.858234322135,2.7519285581789066
"CCONC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
",2.1943,0.8839163321700001,2.354911101645163
"COc1ccc([C@@]23CCCN2c2ccccc2C(=O)N3)cc1
",2.8918,0.918236351168,3.026255033875347
"Cc1c(F)cccc1NC(=O)NCc1ccnc(OC2CCC2)c1
",3.78212,0.851010696589,2.2014932112298364
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3CCOC3=O)cc2)c1
",3.06084,0.91224320227,2.1335315410738307
"C[C@@H]1CS(=O)(=O)CCN1C(=O)Cc1cc(-c2ccccc2)on1
",1.5296,0.858193877229,2.9963427255499973
"COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C
",0.61152,0.629496095696,3.0328301308845558
"C[C@@H](O)[C@H]1CCC[NH+](CCOc2ccccc2C(F)(F)F)C1
",1.7599,0.873835120363,4.411944631434049
"CC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1
",2.8376,0.77857477257,2.0674069477876404
"C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)NCc2ccccc2F)C1
",1.1857,0.760853490662,4.0633577495777535
"C[NH+](CC(=O)[O-])Cc1noc(-c2ccccc2Cl)n1
",-0.8454,0.808623088381,4.0639627546470685
"Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)n1
",3.41172,0.867080578521,2.452742955393413
"CC(C)c1nc(N(C)[C@@H](C)C(C)(C)C)sc1C=O
",3.9498,0.748769518064,3.631128195907929
"Cc1ccccc1N(CC(=O)Nc1ccccc1F)S(C)(=O)=O
",2.53882,0.910719391493,1.8849837290177904
"Cc1nn(C)c2c1nc([C@H](C)Cl)n2CC(C)(C)S(C)(=O)=O
",2.20122,0.8070623552159999,3.7762877169925533
"C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CC[NH+](C3CC3)CC2)C1
",-1.8755,0.592042539284,5.519802642585695
"C[C@H]1CN(Cc2ccc(CNC(=O)c3ccc(F)cc3F)cc2)C[C@@H](C)O1
",3.504,0.851284862961,2.7394440554174717
"CC[C@H]1SC[C@H](C(=O)[O-])N1C(=O)N1C[C@@H](C)[C@@H](C)C1
",0.5976,0.7590398733939999,4.499638180297466
"COc1ccc(NC(=O)N2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)c(OC)c1
",2.95532,0.785007277959,2.966325480815461
"COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1nc(C)cs1
",1.84682,0.6368306273709999,2.3301672033406025
"C[C@@H](O)CCNC(=O)C(=O)Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1
",1.1747,0.59435933067,2.9016365048982
"CCN1CCN(C(=O)c2ccc(OC)nc2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O
",3.3154,0.572758164036,3.0162639543741587
"C[C@H]1CCN(C(=O)[C@H](O)c2ccccc2)c2ccccc21
",3.2604,0.902511097187,2.8743061269670864
"O=C([C@@H]1Cc2ccccc2CN1C(=O)c1cncc2cnccc12)N1CCCC1
",2.8193,0.6747925322849999,2.942081114612531
"CC[C@]1(COC)C(=N)NC(=O)N1CC(C)C
",1.4400700000000002,0.753625497499,3.9463944034105474
"Cc1[nH+]c(SCC(=O)NCCC2=c3ccccc3=[NH+]C2)n(C2CCCC2)c1C
",0.19724,0.671111451182,4.092821219876337
"Cc1cc(Cl)ccc1NC(=O)c1ccc(Br)cc1N
",4.245419999999998,0.771422930597,1.7981770500333931
"COc1ccc(NC(=O)c2cccnc2SC(F)F)cc1Cl
",4.3106,0.7870633733619999,2.094971024273768
"C[C@H](C(=O)N(C)c1ccccc1)S(=O)(=O)Cc1noc(C(C)(C)C)n1
",2.3334,0.80816166013,3.1055823208732685
"Cl[C@@H](CCCc1cccs1)Cc1nc2ccccc2o1
",5.0621,0.570593477258,2.8956355547071446
"CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(F)cc2)o1
",4.7313,0.569225458944,2.1593759118879703
"Cn1c(C[NH+](C)C)nnc1[C@H]1CCCN(C(=O)c2cccc(F)c2F)C1
",0.7576,0.886139565394,3.6172864065368655
"C[C@@H]1C[NH+](CC2([NH3+])CC2)C[C@H]1C
",-1.0684,0.556458093821,6.272912817942755
"CN(Cc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc(Br)cc1Cl
",3.9765,0.640437892052,2.086329358441418
"CCOCc1ccccc1NC(=O)NC[C@@]1(C)CCCS1
",3.6303,0.821616437767,3.175901306736144
"CCN(CC)C(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1
",3.96742,0.638673714746,2.852615582546063
"COc1cc(F)cc(C/[NH+]=C(/N)NCC(C)C)c1
",-0.0248,0.525822223981,3.228359852993485
"CCC[C@H](C)c1nnc([N-]S(=O)(=O)c2ccc(Cl)cc2)s1
",4.4892,0.739665751139,3.781360749706967
"C[C@@H]1C[C@H]1C[NH+](C)C1(C[NH3+])CCC1
",-0.6783,0.605580337246,5.908108787775144
"C#CCOc1ccc(C[NH2+][C@@H](C)c2ccccc2)cc1
",2.5232,0.797617427682,3.346606929971273
"CC[NH2+][C@@H](C)c1cccn1Cc1cn2ccccc2n1
",1.8284,0.758938221155,3.840000298671539
"COc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](CC3[NH+]=c4ccccc4=[NH+]3)C2)cc1
",-4.2913,0.354342282503,4.9424388566275725
"CC(C)[C@@H]1CN(CCC(=O)N(C)C)CCC[NH+]1Cc1ccc(F)cc1
",1.4192,0.8491035716349999,4.086825816290155
"CC[C@@H](C)NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1
",3.0772,0.839491368186,2.5073078909056097
"COc1ccccc1C[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCCO2
",4.0955,0.8326798055149999,2.6657402591092243
"CC[C@](C)(C(=O)[O-])[C@@H]1CCCCC[C@@H]1O
",1.0938,0.7233444251860001,4.064994645258018
"CCOc1ncc(C(=O)N2c3ccnn3[C@H](C)C[C@H]2C)cc1Cl
",3.3302,0.847793072616,3.567190837201059
"CCc1sc(C(C)(C)C)cc1NC(=O)C(Cl)Cl
",4.3502,0.7903434134999999,2.877768330092305
"CN(CCC#N)C(=O)Nc1cc(F)ccc1Oc1ccccc1
",3.99538,0.875252123554,2.0542259268199885
"Cc1ccc(CN(C)[C@@H](C)CS(C)(=O)=O)s1
",1.92142,0.817258135556,3.012969128685272
"O=C(N/N=C/c1ccc(O)c2ncccc12)c1ccccc1
",2.7043,0.572664934794,2.0458711937252168
"Cc1nnc(NCC[C@@H](C)c2ccccc2)s1
",3.45222,0.8603322711299999,2.5297646292120337
"O=C(CCCOc1ccccc1)NCc1nc2ccccc2s1
",3.7717,0.65251602859,1.8570501802136532
"COC(=O)C[C@@H](N[C@H]1CSCCC1(C)C)c1cccs1
",3.4736,0.8263960147149999,3.7445823129153664
"COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccc(C)cc1
",4.86512,0.428063082326,2.840152537370109
"CCOc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1
",4.5649,0.624263900496,1.9338207638562377
"C[C@H](NC(=O)CSc1nncn1-c1ccccc1F)C1CC1
",2.4132,0.8306100705949999,2.727497395848051
"CC(C)[C@H](C)NC(=O)N[C@H](C)c1nncn1C
",1.2198,0.8394832455750001,3.1721637037600887
"CC(C)[C@H](N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1nc(-c2nc[nH]n2)no1
",0.3511,0.747440250397,5.545556546257473
"O=C([O-])[C@@H](O)c1cscc1Br
",0.2939,0.8212347194320001,4.333212160532239
"COc1ccc(NC(=S)N/N=C(/C)c2ccc3ccccc3c2)cc1
",4.559,0.393616318947,1.9463416207920297
"Cn1ccnc1SCc1cccc(C(=O)N2CCCSCC2)c1
",3.2915,0.782007998195,2.3461404618372086
"CCN(Cc1cccs1)C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21
",3.3617,0.915516512333,2.9064471042482225
"Cn1ccc(C(=O)CN2CC(=O)N3CCCC[C@@H]3C2=O)c1
",0.4311,0.774247003801,3.100179546631841
"C[NH2+][C@]1(C(N)=O)CC[C@H](O[C@H](C)C(F)(F)F)C1
",-0.0764,0.7599965572859999,5.0355825138890635
"Fc1ccc(-c2nsc3c(N4CCOCC4)ncnc23)cc1
",2.729,0.723833000054,2.434863475529953
"COC(=O)c1ccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)cc1
",3.8027,0.418533946465,2.3869311088968597
"CCC[NH2+][C@@H](CC[C@H]1CCOC2(CCSCC2)C1)C(C)C
",3.457,0.7619390989939999,5.233326120963368
"Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c([nH]c3ccccc32)c1=O
",2.9168,0.384327317505,2.3770591786267854
"CC[C@H](CSc1ccc(Cl)cc1)[NH2+][C@@H]1CCc2n[nH]cc2C1
",3.0547,0.787085728398,4.566151584875519
"CCCN1C(=O)CCc2cc(Nc3cc(Cl)nc(N)n3)ccc21
",3.145,0.8292291317649999,2.453744980074425
"CCc1c(C)sc2nc(S[C@H](C)C(=O)N3CCCC[C@@H]3CC)n(C[C@@H]3CCCO3)c(=O)c12
",4.77952,0.405482134964,3.6441586534654236
"C[C@H](C(N)=O)N1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1
",-0.1778,0.773370131518,2.4431934683218137
"COc1ccc2cc(C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)nc2c1
",3.50322,0.658917398499,3.657374799356012
"CC(=O)N[C@H](CC(=O)Oc1ccc(C)cc1)c1ccc(Br)cc1
",3.93042,0.6142246429689999,2.3602034208162688
"COC(=O)[C@H]1CCCCN1C[C@H](O)COc1ccc(Cl)cc1Cl
",2.7606,0.7846367934110001,2.8532939622010587
"COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1sccc1C
",2.10992,0.861264550712,3.4887150201569503
"COc1ccc2c(c1)C=C(C(=O)NC[C@@H]1CCO[C@@H]1c1ccccc1)CO2
",3.365,0.8659349556270001,3.2473964820048766
"COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1
",0.9725,0.782043497599,3.3683461702534436
"CCN1CCO[C@H](C(=O)c2cc(Cl)cnc2N)C1
",1.2206,0.845998324638,3.0515021892189664
"O=C(Nc1ccc(F)c(Cl)c1)c1cccn(Cc2cccc(F)c2)c1=O
",4.0805,0.719986830111,1.987199984721828
"Cc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)c(C)n1
",2.3664400000000003,0.925608614158,2.0059411930921764
"COCCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21
",2.5618,0.610446068372,2.3956607991005328
"CC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)cc1
",2.9319,0.874542526619,2.4677959955779616
"Nc1ncnc2c([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)scc12
",-0.5725,0.605707357652,4.077830342851893
"FC(F)(F)c1cccnc1CN1CCO[C@@H](c2ccco2)C1
",3.2669,0.8573249351710001,3.0810901643698525
"C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1sccc1C#N
",2.77468,0.7911364350650001,2.931431983231564
"Cn1c(=O)c2ccccc2n2c(CN3CCO[C@@H](c4cccc(F)c4)C3)nnc12
",2.2938,0.535387479028,2.9639064539790465
"CCC(=O)N[C@H]1CCCN(C(=O)c2cccc(CC)c2O)C1
",2.0854,0.8983550925980001,2.5898536664415506
"CCC1(CC)CCN([C@@H](C[NH3+])c2ccccc2Br)C1
",3.2442,0.870540969613,3.7213697212653565
"Cc1cc(C)c(C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)cc1C
",3.34986,0.550035528613,2.4594381075870095
"Cc1cc(OCc2nc(-c3cccc(F)c3)no2)nc(-n2nc(C)cc2C)n1
",3.35566,0.5142822620709999,2.5353619677395858
"CCCOc1cc(CNC(=O)/C=C/c2ccc(Cl)nc2)ccn1
",3.2484,0.61450478444,2.363808304442365
"CC[C@@H]([NH2+]C)c1ccc(OCCN2CCNC2=O)cc1
",0.7349,0.7856769597579999,3.546268259023348
"COCCNc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]
",1.1435,0.341335264062,2.4089365798380697
"Cc1ncccc1NC(=O)[C@@H]1COCCN1
",0.31692,0.771849783024,2.8735977001138444
"CCSCC[C@@H](C)NC(=O)NNC(=O)c1cc2c(s1)CCCCC2
",3.4927,0.399194857747,3.0656100830541737
"COc1ccccc1-c1n[nH]c(NC(=O)c2cccc3[nH]ccc23)n1
",3.2139,0.526021333511,2.3472782119406053
"Cc1cc(F)ccc1CCN1C[C@@H](C[NH3+])CC1=O
",0.76702,0.8578972878290001,3.3332548046035813
"CCCCC(=O)Nc1cc(NC(=O)c2cc(N)[nH]n2)ccc1OC
",2.3815,0.620598796111,2.2488782689727955
"C[NH+]1CCN(Cc2ccc(CNC(=O)NNc3ccccn3)cc2)CC1
",0.2382,0.573919518462,3.1214549955365336
"CCCC[NH+](C)C[C@H]1[C@H](NCC)C(C)(C)OC1(C)C
",1.4829,0.740588119297,5.188673546901698
"Cn1ncnc1C[NH+](C)CC(=O)NCC(C)(C)N1CCOCC1
",-1.9432,0.647695463262,4.099245728508577
"COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
",2.45814,0.643021097061,2.5678784234676737
"CC(C)COC1CCN(C(=O)c2cccc(C(=O)OC(C)(C)C)c2)CC1
",3.9191,0.721189981288,2.1822604753791524
"CS(=O)(=O)CCCNC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F
",2.3598,0.8028768099320001,3.0238818576725226
"CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H](C)c1cc(C)ccc1OC
",3.35732,0.746152288355,2.5249005504288977
"OC[C@]1([NH2+]C2CC2)CC[C@@H](Sc2nc3ccccc3[nH]2)C1
",1.6644,0.7934988596889999,4.437080616248297
"C[NH2+]C[C@H](Cc1ccc(F)cc1)c1ccccc1F
",2.4843,0.851508948239,3.155877655469517
"Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)cc1
",4.14622,0.435673865931,2.3237373350871917
"C[C@H](NC(=O)N(C)CCCc1ccccc1)c1nc(C(C)(C)C)no1
",3.7023,0.84298261477,2.814175711778274
"O=C(N/N=C1\CCCc2nonc21)c1n[nH]c(=O)c2ccccc12
",0.7765,0.6817760050309999,2.7955659908032047
"COc1ccc([C@H](O)[C@H](C)NC(=O)Nc2ccc(N(C)C)c(C)c2)cc1
",3.31322,0.7283455436390001,2.8564045312098454
"C[C@@H]1CN(C(=O)CC2(O)CCCCC2)CC[C@@H]1NC(=O)OC(C)(C)C
",2.8334,0.811071964764,3.3333693535712876
"COc1ccc(OCCCSc2ccc3ccccc3n2)cc1
",4.8046,0.440667801072,1.9035060625665936
"CC(C)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
",2.358,0.613277237729,2.2204449644534527
"CC(C)Cn1c(S[C@@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1N1CCOCC1
",4.8502,0.532830403009,2.969664592072748
"CC[C@@H](C)C[C@@H](C)NC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
",3.4564800000000004,0.776853365508,3.1431002462080624
"O=C(N[C@H]1CCC[C@H](C2CC2)C1)N1CCC[C@@H]1c1nnc2n1CCCCC2
",3.8198,0.8513079278569999,3.5384016265589207
"COc1ccc([C@@H]2CCCN2c2ncc(C(N)=O)cc2Cl)c(OC)c1
",3.1926,0.871362598917,2.7440415598432537
"O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br
",4.8457,0.495639940506,3.68636383978378
"CC(C)C(=O)Nc1cccc(Oc2nc3ccccc3n3cnnc23)c1
",3.6643,0.592750594295,2.3361956433098143
"O=C(Nc1nccs1)C1CCN(S(=O)(=O)C2CCCCC2)CC1
",2.4561,0.897114991737,2.396825087659149
"O=C([O-])C1([C@H]2CS(=O)(=O)C[C@H]2O)CCCC1
",-1.2978,0.691060318047,4.291719944316164
"COc1ccc(F)c(NC(=O)NC[C@@H](O)c2cnn(C)c2)c1
",1.4229,0.787321125945,2.6675305895184724
"CCc1ccc(O)c(C(=O)N[C@H](c2nccs2)C2CC2)c1
",3.2922,0.875288288742,2.852971723946052
"CC[C@H](OC(=O)/C=C/c1ccccc1)n1nnc2ccccc21
",3.5965,0.5202955766130001,2.8015034638702314
"Cc1cc(C)n(CCC(=O)N(C)CCC(N)=S)c(=O)n1
",0.38484,0.784646425745,2.552280962300001
"Cc1nc(CNC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)oc1C
",3.34514,0.871808079954,2.3439733946152193
"C[C@H]1CCC[C@H](C(=O)N(C)Cc2ccccc2)[NH2+]1
",1.1494,0.865332919973,3.7742710999476468
"CC[C@H](C)Oc1ccc(NC(=O)N2CCC(OC[C@H]3CCCO3)CC2)cc1
",4.0558,0.7511701265240001,3.003761900325601
"CCO[C@H](C)C(=O)N1CCOc2ccccc21
",1.837,0.807420895021,2.58322926814453
"C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CN(C)CCO1
",1.8607,0.841403227477,3.4686855784299397
"COc1ccc(F)cc1-c1nc2c([nH]1)c(-c1cccnc1)nn2C
",3.1731,0.619616304085,2.5106475197090816
"CCSCC[C@H](C)N(C)C(=O)c1ccc(Cl)cc1
",3.9437,0.712888188712,2.6733062520133157
"Cc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H](CO)CC(C)(C)C)c1C
",1.47774,0.759962529195,2.9447919964355656
"COC(=O)[C@@H](NC(=O)c1ccc(I)c(F)c1)c1ccccc1
",3.0744,0.6121284168600001,2.4850609804390285
"N#Cc1cccnc1N1CCn2nc(C(=O)NCc3ccccn3)cc2C1
",1.49498,0.764972608659,2.639687402928576
"COc1cc(C)c(C[NH2+][C@H]2CCc3ccc(F)cc32)cc1OC
",2.90222,0.912726157041,3.476501778804435
"CCc1ccc(C2=CCN(C(=O)Cc3sc([S-])nc3C)CC2)cc1
",3.77812,0.7577055570379999,2.995386876388208
"CCOc1ccc(NC(=O)/N=c2\[nH]nc3cccc(Cl)n23)cc1
",2.8473,0.718517343916,2.8502803324143926
"C/[NH+]=C(/NCc1coc(-c2ccccc2)n1)NCc1cc(C#N)ccc1F
",1.29818,0.47451281739,3.0466431216013348
"Cc1cc(NCc2ccc(N3CCO[C@H](C)C3)[nH+]c2)ccc1[N+](=O)[O-]
",2.55452,0.6650227756620001,3.7053640579085685
"COCC(=O)Oc1ccc(-c2ccccc2)cc1Br
",3.6679,0.619494429613,1.8427617640373375
"CN(CC(C)(C)O)C(=O)CSC(C)(C)C
",1.7474,0.810019567158,2.8517572352280336
"C[C@@H]1CCCCN1C(=O)NC1CC[NH+](Cc2ccccc2)CC1
",1.8179,0.882805388953,3.714295656751976
"Cc1cnc(C(C)(C)NC(=O)Nc2cc(F)ccc2C)s1
",3.95584,0.8707552604359999,2.5309164949260956
"CCN(CC)C(=O)c1cc(-c2ccc(F)cc2)nc2cc(C(C)(C)C)nn12
",4.3149,0.660669445879,2.4667781447902044
"Cc1cc(C(=O)OCC(=O)NCC2CCCCC2)on1
",1.83632,0.837746440121,2.1970817872942714
"Cc1nc2ccc(/C([O-])=N/S(=O)(=O)N3CCCCC3)cc2nc1C
",1.08424,0.619232760422,2.9824578326926603
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)N[C@@H]2CCCc3ccccc32)cc1
",4.414,0.7028012245370001,2.661040706135177
"C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1cccs1
",4.8832,0.713768823586,2.753927916939862
"C[C@H]([NH2+]C[C@H](O)C1CCCC1)c1ccc(-n2cnnn2)cc1
",0.8378,0.841471421414,3.9342542291062887
"Oc1cccc(-c2nc(C3CCOCC3)cs2)c1
",3.4097,0.882303750971,2.3826601284592592
"Cc1cc(C)c(C(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)[nH]1
",-0.5039600000000001,0.795711139236,3.233873835479981
"CCSc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cn1
",2.0515,0.670580050457,3.3181675281641443
"CS[C@H]1CCC[C@H]1[NH+](C)CC(=O)NCc1cccnc1
",0.4966,0.81915757662,4.390198860307077
"CCN(C/C(Cl)=C/Cl)C[C@@H](C)C(=O)[O-]
",1.0133,0.70411372707,4.244010579688419
"CCN1CCC[C@H]1C[NH+](Cc1ccncc1)Cc1cccc2ccccc12
",3.3042,0.685525467737,3.786615006834477
"COc1ccc(O[C@@H](C)C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1
",1.9797,0.8597510131630001,2.3720883730300666
"CCc1ccc([C@@H](C)NC(=O)Nc2ccc([N-]S(C)(=O)=O)cc2)cc1
",4.0965,0.782192055313,3.2215977853568702
"Cn1cc(C(=O)N2CCCCCC2)c(-c2ccc3c(c2)OCCCO3)n1
",3.2646,0.815948231128,2.298408639261231
"N#C[C@H](COC(=O)C[C@@H]1C=CCC1)Cc1ccc(F)cc1
",3.4074800000000005,0.582901732398,3.388289203890162
"CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1nc(C2CCCC2)no1
",2.9987,0.854602339285,3.3203217653744335
"C[NH+](C)Cc1ccccc1CNC(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",0.5148,0.84610801538,4.917707653421188
"CN(C)c1ccc(CCNC(=O)N2CCN(c3ccc(F)cn3)CC2)cc1
",2.361,0.8774956846140001,2.1400848029968618
"Cc1noc([C@@H](C)OC(=O)[C@H](C)SCc2ccccc2)n1
",3.30412,0.749571585315,3.072263923577255
"Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)c1C
",4.4531800000000015,0.353931300813,2.351405636074613
"Cc1nc(CSc2ccccc2C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)no1
",4.56992,0.383334076112,2.2834987151006505
"CC[C@H](C)[NH+](CC)c1cc(C)c(N)c(C(=O)[O-])c1
",0.27552,0.754680894425,5.032833398975278
"COc1ccc(/C(C)=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(O)c1
",4.1989,0.506204810611,2.4849425772226357
"CCOC(=O)[C@@H](C)c1nc(-c2cc(F)ccc2C)no1
",2.85072,0.798625105686,2.779928516660446
"CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1SC
",1.2341,0.5672478602009999,2.6328860381125154
"N#CCCn1cc(C[NH+]2CCC[C@@H]2CN2CCOCC2)c(-c2ccccc2)n1
",1.34328,0.7963419472750001,4.191082757407034
"COCC[C@H](C)C(=O)N1CC[C@@H](Nc2ccccc2)C1
",2.372,0.867653076301,2.7998634436267604
"CC(C)[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-]
",-0.8267,0.748219056441,2.806403742317329
"O[C@H]1CCCC[C@@H]1[NH2+][C@H]1CCCc2cccnc21
",1.3259,0.837229392124,4.383120551865465
"CC(C)(C)n1nc2c(c1NC(=O)/C=C\c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2
",2.6266,0.472936342577,2.899412605391408
"COC(=O)[C@@H](C)S(=O)(=O)N(C)c1snc(C)c1C(=O)[O-]
",-0.8574799999999999,0.678567932463,3.9526514454963166
"CN(CC(=O)Nc1ccccc1)C(=O)c1nc[nH]n1
",0.5154,0.8535008714550001,2.539807917883492
"COCCCC(=O)Nc1cc(C)c(N)cn1
",1.33732,0.746427335836,2.1625781956280523
"N#Cc1ccc(F)c(CNC(=O)c2sccc2SC(F)F)c1
",4.00358,0.8061229127770001,2.6051427771110944
"CCCC(CCC)CC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2
",3.029,0.7487782076489999,4.437280861695866
"C[C@H](C[C@H]1CCCC[NH2+]1)Nc1ccc(OC(F)F)c(Cl)c1
",3.2478,0.830845753461,4.116423506367346
"COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccccc3OC)c(=O)n12
",1.8676,0.589761255254,4.306682107220786
"CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1cccs1
",3.199,0.8808157363079999,2.9885199999133505
"CNC(=O)Cc1ccc(NC(=O)NC2CC[NH+](C)CC2)cc1
",-0.2263,0.641222351922,3.1234268311321656
"Cc1nn2cccnc2c1C(=O)Nc1ccc(Oc2cccc(F)c2)cc1
",4.221419999999998,0.566546941441,2.1884851334356537
"O=C(CCc1nc2ccccc2s1)Oc1cccc(NC(=O)C2CC2)c1
",4.183,0.504188153366,2.078326720232893
"Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)[C@@H]1CCOC1
",1.7369400000000002,0.833276072203,3.2622589612670136
"O=C(CCCc1ccccc1)NCc1nc(-c2cccs2)no1
",3.4372,0.706573254386,2.0416051575892187
"NC(=O)C1([NH2+]CC(=O)Nc2cccnc2Cl)CCCC1
",0.035,0.687259163388,3.4559174437430866
"C#Cc1cc(F)c(NC(=O)[C@H](C)Cc2c(C)noc2C)c(F)c1
",3.36824,0.862692435544,3.162534159029668
"CC(=O)c1ccc(N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)nc1
",3.0884,0.755694129299,3.4540666779543723
"CC(C)[NH+]1CCC[C@H](C(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)C1
",-2.5588,0.499714509845,5.037247107426193
"C[C@@H]1CCCC[C@@H]1C[NH2+]Cc1ccc(Cl)nc1
",2.6247,0.81915877643,4.063109512237326
"Cc1ccc2[nH]c3c(=O)n(CC(=O)[O-])cnc3c2c1
",-0.06387999999999999,0.715666294673,2.7555276082560134
"CC[NH+](CCO)Cc1nc(C)c(C)s1
",0.15704,0.7528537928560001,4.650086490619593
"Cc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)o1
",2.57932,0.455563673319,3.1455465977070576
"Cc1ccc2[nH]cc(CCC(=O)NCc3ccc(F)c(C[NH+](C)C)c3)c2c1
",2.5089200000000003,0.5889331238050001,2.9036372978704112
"CC[NH+]1CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1
",2.4584,0.746722024277,3.0676626878442264
"O=C1[C@@H](NS(=O)(=O)c2cncc(F)c2)CCN1c1ccccc1
",1.3045,0.923760726933,2.7367827255499986
"O=C(Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)c1cccc(Cl)c1
",3.2729,0.5629144571720001,2.343038848950908
"COc1cccc(CN(C)C(=O)NC[C@H](OC)c2ccc(F)cc2)c1
",3.3634,0.820415092496,2.56151562577732
"CCN(CC)C(=O)[C@H]1CSCN1C(=O)COc1ccc(OC)cc1
",1.8439,0.75441594032,2.730794887538538
"CC(=O)Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1
",2.1399,0.805391867847,2.309515158170143
"CCCOc1c(Cl)cc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2
",3.7745,0.784111268434,3.0831498608462056
"CN(C)c1cccc(CNC(=O)NCC(C)(C)CCO)c1
",1.9604,0.7238394115029999,2.3324015151690123
"Cc1nc([C@H](NC(=O)c2cc(C(N)=O)c[nH]2)c2ccc(Cl)cc2)no1
",1.97782,0.644896867778,3.1094455158872094
"Cc1ccc(-c2cc(CS[C@H](C)CCO)on2)cc1
",3.65412,0.851841436832,2.7776238093156707
"COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(Cl)cc2)cc1
",4.5934,0.670939072227,2.7116443666271395
"COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)c(OC)c1OC
",3.8184,0.83205166356,2.7683523707096778
"Cc1cc(CC(=O)C(=O)[O-])cc2cn[nH]c12
",-0.26718000000000003,0.741634834272,3.0525649089147664
"Cc1cc(C)c(C(=O)NNC(=O)c2cc(-c3ccccc3)on2)c(=O)[nH]1
",1.72154,0.6254121639600001,2.3690541469979074
"Cc1[nH+]ccn1CCNC(=O)CN(C)c1nc2c(F)cccc2s1
",1.61202,0.742492404922,3.351623980460606
"CCCn1c(C)cc(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c1C
",3.08084,0.579926216023,2.7773751315105226
"CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C
",3.68918,0.34437046681199995,2.9205331481481314
"Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC[C@@H]1CNC(=O)OC(C)(C)C
",0.53704,0.633380468269,4.416275009679887
"CN1CCO[C@H](CN(C)c2cccc(/C(N)=N/O)c2)C1
",0.5479,0.371081982282,3.0596647454316748
"Cc1cccnc1CS[C@@H]1CCO[C@H]1C
",2.80062,0.781435375781,3.659811564515936
"CC(C)Cc1ncc(CNc2ccc(S(=O)(=O)C(F)F)cc2)s1
",3.95,0.784450885277,2.5076276850617454
"C[C@H]1CCc2sc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2C1
",2.1799,0.908235123652,3.507218673386185
"Cc1cc(NC(=O)NCC(=O)NC2CC2)ccc1C(=O)NC(C)C
",1.53332,0.64152705035,1.9997852300255212
"CC[C@H](c1ccncc1)N(C)S(=O)(=O)c1ccc(C#N)cc1C
",3.0335,0.835463708854,2.9433637230140715
"CCc1c(C)nc(N[C@@H](C)CC)n2c(=O)[nH]nc12
",1.49882,0.868997648162,3.4399932221859983
"Cc1nn(C)c2nc(NCC(C)(C)CO)sc12
",1.76862,0.878966499991,2.961088655419152
"Cc1ccc2c(c1)CCN2C(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1
",2.11122,0.881011300079,2.9962369059052967
"N#Cc1cc(NCCc2n[nH]c(=O)[nH]2)nc2ccc(Cl)cc12
",1.82588,0.684736215684,2.87422006048346
"Fc1cccc(F)c1-c1ocnc1CCl
",3.3586,0.724445867978,2.777533118803916
"COc1cc2c(cc1OC)[C@@H](C1=C(O)CCCC1=O)N(C(C)=O)CC2
",2.7146,0.907161176898,3.0101650094371384
"C[NH+](C)C[C@@H]1COCCN1C(=O)c1cccc(Cl)c1
",0.3255,0.887088130809,3.5362858315701464
"CCOc1ccc(NC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cc1
",2.3894,0.7811263614730001,1.9375440424782118
"CC[C@H]1CCCCN1C(=O)[C@H](C)S(=O)(=O)Cc1c(C)nn(C)c1Cl
",2.47632,0.791411122567,3.4160389162941662
"COC(=O)/C=C1\CNS(=O)(=O)c2ccccc21
",0.5349,0.5967471180539999,2.9816786931335186
"CC(=O)c1sc2nc(-c3ccc(OC(C)C)cc3)cn2c1C
",4.36102,0.64368336118,2.3595687544124817
"CCn1c(C)nc2cc(C(=O)N/N=C/c3c(C)nn4c3nc(N3CCCC3)c3ccccc34)ccc21
",4.23304,0.288118653918,2.773630778102355
"O=C(c1ccccc1F)N1CCO[C@H](c2ccccc2)C1
",3.0394,0.838985127325,2.2818843962695627
"CCCCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(CC)cc1
",2.7909,0.83628524503,2.439623994515925
"Cc1nn(C)c(Cl)c1CS[C@H](C)C(=O)NCc1ccc(Cl)cc1
",3.97342,0.8057391797139999,2.719517569167918
"Nc1nc(N2CCCC2)nc2c1[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2
",3.0303,0.6946366896330001,3.125101267967612
"CN[C@@]1(C(=O)[O-])CC[C@@H]([NH+](C)C2CCCCCC2)C1
",-0.5155,0.701895140214,5.158832734129564
"CCc1ccc(Oc2ncnc(N3CCC(C(=O)OC)CC3)c2N)cc1
",2.8029,0.8185616066329999,2.2772818803160515
"C[C@@H]([C@H](C)S(C)(=O)=O)[NH+](C)Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1
",1.7274,0.8237161946610001,4.300402186486323
"CC(C)NC(=O)Nc1ccc(CNC(=O)C(=O)Nc2ccc(F)cc2F)cc1
",2.7496,0.5877830072,2.0110926595477783
"O=C(CSc1nc(-c2ccccc2)c[nH]1)N1CCN(c2ccccc2F)CC1
",3.6567,0.651249843337,2.384397225713318
"CCCNC(=O)C[NH2+]Cc1cscn1
",-0.2673,0.708309641964,3.729067124153677
"Cc1nn(C)c(C)c1CCC(=O)NCc1nc2ccccc2[nH]1
",2.16224,0.760492062119,2.2102997729738347
"C[C@H](NC(=O)CSc1ccccc1Cl)c1nc2ccccc2[nH]1
",4.1858,0.654932791001,2.525931655082003
"CCC[NH+](CCC)CC1(CS)CCOCC1
",1.4179,0.655047404133,4.3995700138098695
"O=C(CCc1ccccc1)NC[C@@H](O)c1ccc(F)cc1
",2.6081,0.8552743656980001,2.1118359221207594
"CC(C)CO[C@H]1CCN(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)C1
",3.09978,0.8014183371950001,3.1189306155820224
"Cc1ccc(OCCNC(=O)N2CCC(OCc3ccccc3F)CC2)cc1
",3.90372,0.710231502879,2.089568228423346
"C[C@H]([NH2+][C@@H]1CCOC2(CCC2)C1)c1ccc(Br)cc1
",3.1752,0.894465098281,4.609060931235204
"Clc1ccc(-c2nc(-c3cccnc3)no2)cn1
",2.847,0.656710801107,2.1552853824505505
"CC/[NH+]=C(/NCc1ccc(C#N)cc1)N[C@@H]1CCCN(C(=O)OC)C1
",-0.07522000000000001,0.5410319920359999,3.501878250757974
"O=[N+]([O-])c1ccc(NCc2[nH]c(-c3ccccc3)c[nH+]2)c2ncccc12
",3.5643,0.415933143888,3.131828679747061
"CCCNc1nccc(-c2ccc(F)c(F)c2)n1
",3.2437,0.889000606042,2.0178081861729105
"C[C@@H](Nc1ccc(C(N)=O)nn1)C(=O)N(C)C
",-0.5359,0.7617617667290001,2.9484127296829925
"Cc1ccc(Oc2ncnc(Nc3ccc(F)c(F)c3)c2N)cc1
",4.18132,0.721969454909,2.1117966048949963
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)C[C@H](O)c2ccc(Cl)cc2)C1
",2.9595,0.814306988151,3.697206653977553
"Cc1cccnc1[C@@H](O)Cc1nc2ccccc2n1C
",2.55282,0.79154914249,2.711945182100271
"C[C@@H](NCC(=O)Nc1ccc(Cl)cc1)c1ccc(F)cn1
",3.1634,0.8793454686769999,2.428788933854788
"CN(C)c1ccc(C[NH2+][C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)cc1
",1.4097,0.7576274702570001,4.368022839612856
"CCN(CC)c1nc2sc(C(=O)Nc3cccnc3-n3cccn3)cc2s1
",4.037,0.511314648473,2.7394058434948256
"O=C1CC[C@]2(CCCN(c3cnccn3)C2)CN1CCc1c[nH]c[nH+]1
",1.0705,0.914238741682,4.614150725208707
"Cc1ccc(/C=C2\SC(=O)N(c3cccc(C)c3)C2=O)cc1
",4.54434,0.730486864847,1.9801275755490388
"CC1CCN(C(=O)/C(C#N)=C/c2ccc(-c3ccccc3C(F)(F)F)o2)CC1
",5.13088,0.519752352928,2.5423341718815973
"COC(=O)c1cncc(N2C[C@@H](C)OC[C@H]2C)n1
",0.8768,0.738072194877,3.354895317142216
"CCCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1
",4.65822,0.554436933522,2.892887436155537
"C[C@H](CNC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1
",2.76,0.8887071637360001,2.613561674376607
"Cc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2Br)cc1
",3.79702,0.880447087884,2.240794530646461
"O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2
",3.8163,0.503056085633,3.4445218067177823
"CS(=O)(=O)N[C@H]1C[C@H]2C[C@@H]1N(C(=O)c1n[nH]c3ccccc13)C2
",0.7151,0.8792182483650001,4.306146942057529
"N#Cc1cccc(C(=O)NNC(=O)CN[C@@H](c2ccccc2)C2CCC2)c1
",2.45028,0.687903594453,2.670541919870267
"C[C@@H](NC(=O)CCCn1ccnn1)c1ccc(-c2ccc(F)cc2)cc1
",3.7418,0.684215029362,2.570844560383017
"CC[C@H]1CN(C(=O)Nc2ccc3c(c2)COC3)CC[C@H]1c1ccccc1
",4.7644,0.8283898513339999,3.071856894784004
"CCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2C)cc1
",3.5187,0.720411420633,2.199616932737147
"CCN(CC)c1ccc(C(=O)Nc2ccccc2O)c(O)c1
",3.1963,0.730462205599,2.01477682503039
"CC[C@H](NC(=O)c1ccncc1Cl)c1cccc(S(N)(=O)=O)c1
",2.2635,0.86191402765,2.6188670197173667
"O=C1Nc2ccccc2O[C@@H]1CC(=O)N(Cc1ccccc1)C1CC1
",2.9674,0.904291224973,2.690931230172924
"C/C=C(\C)C[NH+]1C[C@H](C2CC2)[C@@H](NC(=O)Cc2cc(=O)[nH]nc2[O-])C1
",-1.2383,0.591812265108,5.229219250925059
"CCOC[C@@H]1CCC[NH+](C[C@H](O)Cn2cnc3cc(C)c(C)cc32)C1
",1.34544,0.804326625871,4.534448927311134
"Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(C2CCCCC2)cc1
",4.417,0.694586575316,2.258562648228553
"C/C(CC(C)C)=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1
",4.7504,0.394720127545,2.556757012134817
"O=C(CN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1)NCc1ccccc1
",1.0145,0.866507137214,3.8440634414810217
"Cc1nc(C)c(CNC(=O)c2ccc(-c3cc[nH]n3)cc2)s1
",3.0800400000000003,0.7680636885780001,2.5684618187252184
"CC(C)Cn1ccnc(NCC(C)(C)CC2CCOCC2)c1=O
",3.1541,0.826370089947,2.8232919364353712
"Cc1nc([C@H]2CSCCS2)nc(C)c1[C@@H](C)C[NH3+]
",1.95994,0.926788708752,4.603563624834526
"O=C(C[C@H]1Sc2ccccc2NC1=O)NCc1ccc(C(F)(F)F)cc1
",3.8247,0.8215121768510001,2.6520579555358115
"Cn1cccc1C(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O
",1.3709,0.6766779099439999,2.766756453360648
"CN(Cc1nc2ccccc2s1)C(=O)c1cc(COc2ccccc2)[nH]n1
",3.8706,0.535052280496,2.3322256697250707
"CS(=O)(=O)N1CCC([NH2+]CC2(c3ccccc3Cl)CCC2)CC1
",1.7491,0.8789666257809999,3.3379015518199875
"Cc1noc(NC(=O)CCc2c(F)cccc2F)n1
",2.22752,0.924244004743,2.3258318172545622
"Cc1c(-c2cccc(F)c2)nn(C)c1N
",2.11682,0.77748893898,2.152540248259827
"CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1
",4.03294,0.725391366657,2.1646762305403886
"Cc1cc(C(=O)[O-])ccc1NC(=O)CCl
",0.53582,0.7800700840970001,2.446926195726993
"CC/[NH+]=C(/NCCc1cc2ccccc2o1)N1CCC(O)CC1
",0.4781,0.578665084238,3.1792139405972546
"C[C@H]([NH2+]C1CC1)[C@H](C)Cc1ccc(Cl)cc1Cl
",3.2863,0.8330405448579999,3.9737956770042366
"COC(=O)[C@H](Nc1cc(C#N)cc([N+](=O)[O-])c1C)C(C)(C)C
",2.7745,0.517622716887,3.1071308815474112
"Cc1ccc2c(C)nc(NC3=NCC(=O)N3)nc2c1
",1.14434,0.8108251486579999,2.70066945634503
"C[C@@H]1C[C@H]([NH2+][C@@H]2CC(=O)N(C)C2=O)CS1
",-0.7989,0.660012476305,5.221147140567586
"C[C@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1cc2ccccc2o1
",3.4810000000000003,0.684414126568,2.8246384683729393
"CCOc1ccc2c(C(=O)NCC3CC3)cc(=O)oc2c1
",2.3315,0.858004611213,2.0659664365990533
"Cc1cc(C[NH+]2CCC[C@@]3(CCC(=O)N(CCCO)C3)C2)ccc1F
",1.3040200000000002,0.851312597959,4.750727398679672
"C#CCN(C(=O)NCCc1ccccn1)[C@@H]1CCc2ccccc21
",2.9564,0.8531999004970001,2.944255874909377
"O=[N+]([O-])c1ccc(NC[C@@H]2CCC[C@H](O)C2)c(Cl)c1
",3.2112,0.647443299396,2.9457875168228598
"CCC1CCC(N(C(=O)[C@H]2Cc3ccccc3C(=O)O2)C2CC2)CC1
",3.7279,0.761786439747,2.951669149999576
"COc1ccc(S(=O)(=O)NC2CCN(C(=O)c3cccc(F)c3)CC2)cc1
",2.4174,0.8480381958390001,1.9253117917975349
"Cc1ccc(NC(=O)C(=O)N2CCSCC2)c(Cl)n1
",1.55732,0.6370794444,2.5227215124650098
"COC(=O)c1cc(S(=O)(=O)Oc2ccc3ccccc3c2)ccc1Br
",4.1566,0.4495473267,2.060377829583235
"C[C@@H](NC(=O)c1cc(Cl)ccc1O)c1cccs1
",3.5981,0.880382958598,2.3875292661420424
"C[C@H](c1ccccc1-n1cccn1)n1ccnc1-c1ccco1
",3.9381,0.554175697746,3.0518294954769023
"CC(C)[NH+]1C[C@@H](C)[C@@H](N[C@@H]2CCCN(c3ccccc3)C2)C1
",1.5566,0.887944572319,4.294444462091573
"C[NH+](C)CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O
",0.1403,0.6723505350660001,3.6620165740112416
"CCc1ncc(C[NH+](C)Cc2cc(C(N)=O)cs2)s1
",1.0808,0.849006939914,4.305086992673194
"CC[C@@H]1CCCCN1C(=O)CNc1ccccc1CCC(F)(F)F
",4.3845,0.796453272035,2.758561592475393
"CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2C(=O)[O-])C1=O
",0.1045,0.6436395733910001,3.4409661245499086
"CCOc1ccc(C(C)=O)cc1NC(=O)NC1(C(N)=O)CCCC1
",2.2075,0.694988390748,2.3079936431508585
"IC[C@@H]1CCC[NH+](Cc2ccccc2)C1
",1.9165,0.645692563065,4.490330730233938
"CC[C@H]1CO[C@H](C)CN1c1cc2c(cc1Cl)C(=O)C(=O)N2
",2.4785,0.8520941944679999,3.515605145534725
"O=C(Nc1nnc([C@H]2CCCO2)s1)c1cc2cc(Br)ccc2o1
",4.1506,0.694468011254,2.969389112549909
"CCC1(CNC(=O)c2cc(C)nc3onc(C)c23)CCC1
",3.14974,0.924705731051,2.61054335518018
"CC(C)(C)c1noc(CSCCCN2C(=O)CNC2=O)n1
",1.5422,0.638900967545,2.823621339265061
"COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2C)cc1
",2.6939,0.531296173337,2.1936559441835453
"CCn1c([C@H]2CCCN(C(=O)Cc3ccc(C)c(O)c3)C2)n[nH]c1=S
",2.92331,0.81519557406,2.9628206807223734
"CC(C)(C(=O)N1CCCC[C@@H]1C[NH+]1CCCCCC1)n1cncn1
",0.8532,0.902155911908,4.358480356514729
"CCOc1ccc2nc(NC(=O)c3cccc(NC(C)=O)c3)sc2c1
",3.9057,0.7031246744580001,1.900562178755191
"COc1ccc(CN2C(=O)/C(=C/c3ccsc3)c3ccccc3C2=O)cc1
",4.4799,0.477237949437,2.1712253701220448
"C[C@H](NC(=O)c1ccc[nH]1)C(=O)Nc1cccc(N2CCCC2)c1
",2.3719,0.78983435468,2.564066978588308
"Cc1nnc(-c2ccc(C(=O)N3CC[C@H](c4ccccc4)[C@@H](C)C3)cc2)o1
",4.31082,0.6684803558510001,2.897215746479448
"Cc1ccc(C(=O)N(C)CC(N)=O)cc1Br
",1.31482,0.920049893646,2.0207418819417384
"Cc1ccc(CN2CCOCC2)cc1NC(=O)c1cn(C)nc1-c1cccs1
",3.54152,0.699743977697,2.315234895090013
"CC[C@@H](CNC(=O)N(C)CC1CC1)c1ccccc1
",3.2316,0.823354811502,2.5338634803364735
"O=C(NCCCn1ccnc1)c1ccc(C#CC2(O)CCCCC2)cc1
",2.7499,0.639464531672,2.522721797155969
"O=C(c1cc(F)c(F)c(F)c1F)N1CCO[C@@H](COCc2c(Cl)cccc2Cl)C1
",4.6076,0.361468732107,3.015572223209816
"Cn1c(C[NH+]2CCCC2)nnc1[C@H]1CCCN(Cc2cccc(O)c2)C1
",1.079,0.852968629058,3.925198349856704
"CC[C@@H](c1cccs1)n1c([S-])nc2c(OC)ncnc21
",2.8016,0.689406562701,3.747904696270311
"Cc1cccc2c1[C@H](C)C[C@H]2[NH2+][C@@H](C)c1nc(-c2ccncc2)cs1
",4.386419999999998,0.7260986327879999,4.1906400703230515
"Cc1cc(C)c2c(OCC(=O)NC[C@H](C)C[C@@H](C)O)nn(C)c2n1
",1.48714,0.8083991503300001,3.35044945253677
"C[C@@H](NC(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccc(F)cc1
",2.5521,0.790235410178,2.442060900502593
"Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
",0.99744,0.630735907335,2.673049158147851
"Nc1c(Br)cnn1[C@@H]1CCC[C@@H]1O
",1.3137,0.793619504958,3.5368768719283583
"O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N(Cc1ccccc1)C1CC1
",2.4959,0.484210572696,2.230556132783402
"COC1(C[NH2+][C@H]2CCCc3nc(-c4ccc(C)cc4)sc32)CCOCC1
",3.2549200000000003,0.860898549218,3.95190138629395
"[NH3+]CCO[P@@](=O)([O-])OC[C@H](O)CO
",-2.9169,0.407683286625,5.190531170570892
"C#CCN(CC(=O)[O-])C(=O)/C=C/c1ccnn1C
",-1.355,0.501965441335,3.5753275139040026
"C[C@@H]1CCC[C@H]1[NH2+]CCc1nncn1C1CC1
",0.9075,0.836730657939,4.5605424792702935
"Cc1ccc2nc(N3[C@@H](C)CCC[C@@H]3C[NH3+])nn2c1
",1.02702,0.889074522675,4.110188629546616
"CC(C)(C)OC(=O)NC1CCC([NH2+]CC(N)=O)CC1
",-0.129,0.6855153822310001,3.4383828801761016
"O=C(C[C@H]1CCC[NH+]1Cc1ccc(N2CCOCC2)c(F)c1)c1ccccc1
",2.4826,0.777860345298,3.8788234658317258
"COCc1ccc(C(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1
",3.3875,0.907133894157,4.1124797584836426
"Cc1ccc2nc(-c3cccs3)c(NC3CCCC3)n2c1
",4.72572,0.7237566678139999,2.3994183102584716
"C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)C3(c4ccccc4)CCOCC3)ccc21
",4.3111,0.682840527095,2.7053818607391324
"CC(C)n1nnnc1S[C@@H](C)C(=O)Nc1ccccc1OC(F)F
",2.9747,0.759855817153,2.7966134972870016
"CCOC(=O)COC(=O)c1cccc(Cl)c1Cl
",2.7133,0.790153641313,1.8412598928773465
"CCN(CC)C(=O)c1ccc(NC(=O)c2nc[nH]n2)cc1
",1.539,0.8804222713869999,2.5318261497672405
"C1CCC(CCOC[C@@H]2CCC[NH2+]C2)CC1
",1.9468,0.716458593657,3.907296738575383
"COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)NCc3ccc(I)cc3)n2)cc1
",3.4009,0.528557178428,2.596276340995848
"CC(C)CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1
",1.7457,0.799255138123,2.6986466147883075
"CC[C@]1(C)NC(=O)N(CC(=O)Nc2c(C)cccc2Cl)C1=O
",2.30742,0.8358254802789999,2.6178777970761296
"O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
",4.7465,0.7856007297319999,1.5204380504263035
"C#CC[C@H](C)OC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
",3.2291,0.587909337099,2.710383176861157
"CCOc1cc(/C=N/NC(=O)CSc2nnc(N)s2)cc(Br)c1O
",2.2295,0.349271180926,2.591122126607699
"Cc1ccc2[nH+]c(CN(C)Cc3cccc(Cl)c3Cl)cn2c1
",4.00062,0.6813073128880001,3.4276379973852684
"CC(C)C[C@@H](CNC(=O)[C@@H]1CCOC1)C(=O)[O-]
",-0.4487,0.710280525945,3.591918753927313
"CCCSC[C@H]([NH3+])c1cccc(OC(C)C)c1
",2.9,0.753368084771,3.391805004642076
"Cc1csc(C[S@](=O)Cc2ncc(-c3ccc(F)cc3)o2)n1
",3.69452,0.6931335983429999,3.1957275270072145
"C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
",2.2631,0.7455132397509999,3.104018728113198
"Cn1nc(C(=O)NCc2nc3ccccc3n2Cc2ccccc2)cc1NC(=O)c1ccccc1Cl
",4.6538,0.326105506627,2.3104702751437767
"C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C=O)cc1
",2.8456,0.807028615195,2.3609459083541933
"Cn1cc(C[C@@H](CCl)c2cccc(F)c2)cn1
",3.1243,0.754772742218,2.8451033066060685
"C[C@H]1C[C@@H](Nc2c(Cl)ccc3scnc23)CS1
",4.2556,0.855910112205,3.858946560902946
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)N[C@@H](C)CCc2cccn2C)C1
",2.967,0.7828862789,3.4816792874395315
"CC(C)[C@@H]1NC(=O)N(CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C1=O
",2.2839,0.738967530836,4.5459731558484515
"N#C[C@@H](NC(=O)C[C@H](NC(N)=O)c1cccs1)c1ccc(Cl)c(Cl)c1
",3.53548,0.6776043776430001,3.2456880236480146
"COC(=O)c1ccc(C(=O)N2CC=C(c3ccccc3Cl)CC2)s1
",4.1176,0.743216216718,2.362332577745674
"C#CCN1CC(=O)N(COC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)C1=O
",1.6229,0.337186392236,3.951897071438133
"COC(=O)c1cc(OCc2ccccc2F)cc(C)c1N
",3.08192,0.685323515274,1.9823123206974227
"O=C(NCc1ccc(Cl)cc1Cl)N[C@@H](CO)c1ccco1
",3.1192,0.7786550987909999,2.7129824149499644
"CCOC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC[NH+](C(C)C)C2
",1.82292,0.7807667905940001,3.899130637306096
"Cc1cc(C[C@@H](C)N[C@H]2CCc3cc(Cl)ccc32)n[nH]1
",3.57962,0.880898921765,3.2832982614405246
"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](N(C)Cc2[nH+]ccn2C)C1
",-0.979,0.742566447417,5.489519999646132
"Cc1ccc(C)c(CSCC(=O)N2CCCCC2)c1
",3.54914,0.81867076105,1.9549720204475936
"C[C@H]1[C@H](C)S(=O)(=O)CCN1Cc1c(F)cccc1F
",1.9722,0.8396666949830001,3.563043983996087
"Cc1ccc(O)c(CN2CCOC[C@H]2c2ccc(C)o2)c1
",3.1755400000000003,0.928019424152,2.9401428451976805
"CS(=O)(=O)[C@H]1CC[C@H](OC(=O)c2ccccc2Cn2cncn2)C1
",1.4489,0.7665546255589999,3.3132120073575155
"CC[NH+](CCS(C)(=O)=O)Cc1ccc(Cl)o1
",0.3824,0.827932145493,4.49877712766304
"CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1C
",3.30534,0.812855577683,2.2980794031335687
"Cc1cc2c(cc1C)C(N1CCOCC1)=[NH+]C(C)(C)C2
",0.7975399999999999,0.768946667664,3.3774789822046243
"CCOc1cccc2cc([C@H](C)NC(=O)Nc3ccc(C(=O)NC)cc3)oc12
",4.0738,0.577774613966,2.604301852193512
"Cc1nc(-c2ccc(C#CC(C)(C)O)o2)n(-c2cccc3cccnc23)n1
",3.50632,0.5424501983259999,2.9845653224773816
"Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",4.36724,0.587162860643,2.6694451496297944
"ClCc1nc([C@@H]2C[C@H]3CC[C@@H]2O3)n[nH]1
",1.5784,0.766169596065,4.861159684347198
"NC(=O)c1c(F)cc(Br)cc1N1C[C@@H]2CC=CC[C@H]2C1
",3.0895,0.831602666669,3.5682639063219583
"CCOC(=O)C1=C(C)N(CC(=O)NC2CCCC2)c2ncnn2[C@H]1c1ccc(C)cc1
",2.89182,0.7131110304539999,3.049566040256023
"COC(=O)c1ccc(C)c(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1
",1.12082,0.744881015184,2.940410429278048
"O=C(NCc1ccccc1)c1cc2cccn2cn1
",2.2643,0.7774338496050001,2.13565498748056
"CN(Cc1ccc(C#N)cc1)C(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",3.5243800000000003,0.903584467677,4.393969316072857
"Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC[C@@H]1COc2ccccc2C1
",0.28162,0.767007759423,2.937779540067748
"CN1C(=O)CN(CC(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)C(=O)c2ccccc21
",0.741,0.7842036458759999,4.482203569281753
"CC(C)N[C@H](C#N)CSC[C@H](O)CO
",-0.03702,0.575436406641,3.817979038173002
"Cc1ccccc1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
",3.42652,0.622621814469,2.611042859437028
"C[C@@H](NC(=O)N(CC(=O)[O-])CC(F)(F)F)C1CCCC1
",0.8889,0.830894882938,3.497045571680898
"CC(C)Oc1ccc(S(=O)(=O)NNC(=O)CC(C)(C)C)cc1
",2.2195,0.7863711548119999,2.1933098293352984
"O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1Cl
",4.0371,0.777899115214,1.788830292874021
"COc1ccccc1[C@@H](NC(=O)N1C[C@H]2CC[C@@H]1C2)c1ccccn1
",3.3735,0.912591915805,3.999508093190951
"N#Cc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1
",3.92248,0.663090475024,2.1273146964903398
"CCC[NH2+][C@H](CC)[C@H]1CCCOCC1
",1.5551,0.722358437058,4.466715784534747
"CC(C)c1ccc(Cc2cnc(N3C(=N)SCC3=O)s2)cc1
",3.87187,0.8951966618799999,2.735944448998172
"C[C@H](NC(=O)NCC1CC[NH+](C)CC1)c1cccc(-n2ccnc2)c1
",1.1572,0.773069074984,3.7924600763267704
"CN1C(=O)C(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C(=O)N(C)C1=S
",1.8812,0.400472624118,2.8008357588169908
"CC(C)Oc1ccc(CCNC(=O)Nc2ncnn2C)cc1
",1.9665,0.8592612541660001,2.331406731876584
"O=C(Nc1ccnn1Cc1ccco1)c1cc(=O)c2ccccc2o1
",2.8831,0.6142358445399999,2.3411821107814887
"COc1ccc(NC(=O)[C@H](c2ccccc2)C(C)C)c(OC)c1
",4.0821,0.8413441943559999,2.2548017381239607
"CN[C@@H]1C(=O)Nc2cc(N(C)C[C@@H](C)O)c(Cl)cc21
",1.3696,0.789292154895,3.6217028075254984
"COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(=O)OC)C2
",3.5212,0.622752957489,2.4841187676750724
"C[C@@H]1CC[C@H](COC(=O)CN(C)c2ccccc2[N+](=O)[O-])O1
",2.1417,0.45639584614,3.2686231524984706
"COc1ccc(C[NH+]2CCC[C@H]2c2nncn2C)c(OC(F)F)c1
",1.3451,0.8725688431799999,4.402662007357514
"CCc1ccccc1CNC(=O)c1cc(S(N)(=O)=O)c(C)o1
",1.72782,0.8813915966079999,2.213065664879064
"CC(C)(C)OC(=O)C1CCC(NC(=O)CCc2nc3ncccc3[nH]2)CC1
",2.9072,0.780132864277,2.5025706986801275
"COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1cc(F)ccc1F)CC2
",1.8285,0.597467781029,3.2467223819658555
"Cc1cnccc1NC(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",2.21812,0.902376690195,2.754858292491795
"c1ccc(-c2nnc(N(Cc3ccco3)C[C@H]3CCCO3)s2)cc1
",3.9837,0.654861698925,2.9058243364478376
"COC[C@@H]1CN(Cc2[nH]cc(-c3ccc(Br)cc3)[nH+]2)CCO1
",2.1055,0.884381532201,3.886051428106116
"C#CCC[C@H](O)[C@](C)(CC)[NH+]1CCCC1
",0.6081,0.6504450448770001,5.434074368303187
"Cc1oc(-c2cccs2)nc1CSCc1nsc(N(C)C)n1
",4.06242,0.642151905806,2.9769563242197226
"O[C@H](CN1CCOCC1)C[NH+]1CCC[C@@H]2CCCC[C@H]21
",-0.083,0.780617459506,4.678341016519013
"COc1ccccc1OCC1=NN[C@H](SCc2nc3ccccc3c(=O)[nH]2)N1C
",2.376,0.6170661412590001,3.4207553550779464
"O=C([O-])/C=C/C(=O)Nc1ccccn1
",-0.6738,0.669764746072,2.6841586922010148
"C=C1c2ccccc2C(=O)N1CC(=O)NCCc1ccccc1Cl
",3.1254,0.8967791807979999,2.0490104057999723
"Cn1nc(C(=O)NCc2ccon2)c2ccccc2c1=O
",0.8515,0.781837943687,2.3359428512013998
"Cc1cc(SCC(=O)Nc2nccs2)nc(-c2cccc(F)c2)n1
",3.77842,0.5374218498569999,2.340442168538514
"CCCS(=O)(=O)[N-]c1cccc(C(=O)NCc2csc(=O)[nH]2)c1
",2.1114,0.796196035353,3.5795753498969103
"COc1ccc(Cl)cc1CC(=O)N(c1ccc(C#N)cc1)C1CC1
",3.958380000000001,0.799071948169,2.206740496297712
"C[C@H](N[C@H](C)[C@H](C)c1ccccc1)c1ccc(S(N)(=O)=O)cc1
",3.1768,0.840921128236,2.9920008598674954
"COC(=O)C[C@@H]1CN(Cc2cn(C)nc2-c2ccncc2)CCO1
",1.246,0.7776850294509999,2.938693734441149
"CN1CCN(C(=O)NCc2cccnc2)[C@@H](c2ccccc2)C1
",2.2799,0.947805712504,2.503978549978152
"COc1ccc(OC)c(S(=O)(=O)NCc2ccc(C)cc2)c1
",2.49072,0.886720708206,1.7342673672750273
"Nn1c(SCc2ccccn2)nnc1C1CCOCC1
",1.5732,0.686421207865,2.505794283005517
"CC(C)Cn1nccc1NS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
",2.5759,0.8377491726270001,2.2989357065342606
"CCCn1nccc1NC(=O)c1cc2cc(Br)ccc2o1
",4.0541,0.7454330457289999,2.351199005047554
"Cc1ccc(-c2c(C)sc3nc(CN4CCN(c5ccc(O)cc5)CC4)[nH]c(=O)c23)cc1
",4.29624,0.469013898553,2.3828463577805525
"Cc1ccc(-n2ccnc2)c(C(=O)NCCNC(=O)CC2CCCCC2)c1
",2.99712,0.730238826885,2.297637204441571
"Cc1cc2c(cc1C)[C@@H]([NH2+]C[C@H](O)C1CCOCC1)CCCO2
",1.86804,0.896057705044,4.1434251466416185
"CC[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1OC)c1nc(C)cs1
",3.15942,0.865480428713,3.443171535412999
"Cn1cc(-c2ncc(C(=O)N3CCC[C@@H]3c3ccccc3Cl)s2)cn1
",4.1743,0.665714715047,2.9105062301729236
"Cc1ccccc1-n1ccnc1SC[C@@H](O)CN1CCOCC1
",1.96592,0.823731959365,2.7801369885544998
"CCn1ccc2ccc(NC(=O)N[C@H]3[C@@H](CO)[C@H]4CC[C@@H]3C4)cc21
",3.1897,0.795366017983,4.329279564020292
"O=C(Nc1cccc2nsnc12)c1ccc(-n2ccnc2)nn1
",1.9193,0.62192250203,2.607177782023607
"NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C[C@H]1CCCO1
",0.7701,0.642741543139,3.0301874460379046
"CO[C@H]1CC[C@@H]2OCCN(Cc3ccc(-c4ccccc4)o3)[C@@H]2C1
",3.7149,0.8330985411990001,3.3801134853736974
"CCCN[C@@H](CC[NH+]1CC[C@H](O)C1)c1cc(F)cc(F)c1
",1.0451,0.713325656709,4.5735339865212135
"O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.4079,0.7817158984720001,1.8196196600472767
"Oc1ccc2cc(CN3CC[C@@](O)(C[NH+]4CCCCC4)C3)cnc2c1
",0.946,0.785508210408,4.075659259677666
"C=CC[C@@H](Cc1ccc(C)cc1)C(=O)[O-]
",1.47972,0.686619111281,2.973611424244851
"Cc1ccc(S(=O)(=O)NNC(=O)COc2cc(C)cc(C)c2)cc1
",2.00036,0.786197659975,2.0025349018921155
"CC(=O)N1CC[C@@H](c2c(C(=O)Nc3cccc(OC(C)C)c3)sc3ccccc23)C1
",5.2766,0.587170317537,2.8364616285444266
"Cn1cnnc1[C@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
",2.354,0.634151475094,2.8916252958162687
"CC1=C(Cl)/C(=N/S(=O)(=O)c2ccc(C)cc2)[C@H](Cl)[C@@](C)(Cl)C1=O
",3.82512,0.693993220351,3.7325845872010586
"CCCCNC(=O)[C@H]1CCC[NH+](Cc2occc2C)C1
",1.29922,0.7798972721520001,4.347559799902063
"COc1ccc2oc(=O)c(-c3ccc(OCC(C)=O)cc3)cc2c1
",3.4364,0.658676412777,2.0399778266144537
"O=C(N/N=C/c1c[nH]nc1-c1ccccc1)c1ccc(Cl)cc1Cl
",4.1474,0.521891475738,2.4425083892742983
"Cc1c(Cl)c(C(=O)N2CCOC[C@@H](O)C2)nn1C
",0.21522,0.814256820301,2.981617711981917
"Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1
",4.03192,0.591033804225,3.0078778964980555
"C[C@@H]1OCC[C@@H]1C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
",1.1016,0.898065409525,2.97084730909455
"CN(C(=O)[C@@H]([NH3+])Cc1ccccc1)C1CCCC1
",1.2406,0.8648978607350001,3.0115393113909112
"COC(=O)c1cc(Nc2ccn(C)n2)cc(C)c1N
",1.84092,0.654028735971,2.372302493820376
"COc1ccc(CNC(=O)C(=O)Nc2ccc(C(C)C)cc2)cc1OC
",3.0821,0.770548414594,1.822658335617508
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)[C@H]1SCCc2sccc21
",3.0082,0.899508648982,4.512295164897425
"COc1ccc(CNC(=O)CCC(=O)N2CCOCC2)cc1
",0.9504,0.861950586917,1.79244203850544
"CC(C)[C@@H]([NH2+]Cc1cc[nH]c1)c1nc(-c2ccncc2)no1
",1.9204,0.732225532289,3.984486764644577
"COc1c(Br)cccc1CCNC(=O)C1CC1
",2.5264,0.90548134806,1.9257385949338448
"COCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1
",4.2914,0.624352713091,2.6878737695994843
"Cc1nc2ccccc2n1Cc1cnc(NN)s1
",2.13512,0.560317046336,2.425536431909075
"C[C@]1(C(=O)NCCCN2CCOCC2)CC1(Cl)Cl
",1.4088,0.622163234329,2.8660673195172386
"Cc1nc(C)c(CCNC(=O)N2CC[C@@H](C)[C@H](O)C2)s1
",1.7147400000000002,0.899474754536,3.2976190711571234
"C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1COc2ccccc2O1
",2.5213,0.9005575449359999,3.0199413006253795
"O=C(Cc1ccccc1Cl)Nc1nccs1
",2.9777,0.903576349617,1.8589912847128789
"CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
",3.6728,0.455639448484,3.3551751126234417
"CCc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
",0.6348,0.7674364066150001,2.235383008751892
"O=S1(=O)CC[C@H]([NH+]2CCN(c3ncnc4ccsc34)CC2)C1
",-0.4167,0.835476897379,4.4105632069522684
"C[NH2+][C@H]1CC[NH+]([C@@H]2CCCCC2(C)C)[C@H](C)[C@@H]1C
",0.8302,0.7399885262929999,5.976061584293915
"CCc1nn(C)c(N[C@@H](C)c2nc3ccccc3[nH]2)c1[N+](=O)[O-]
",2.9401,0.55157375105,3.0659829881239613
"COc1ccccc1CC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccncc1C
",4.08502,0.68589988219,3.135067992440585
"CC/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N[C@@H]1CCC[C@H](C)C1
",-0.8745,0.421555097179,5.476797472589734
"O=C(Cc1csc(-c2nc[nH]n2)n1)N[C@H](c1ccc(F)cc1)c1cccs1
",3.5771,0.506390557046,3.2775160824165823
"CC[C@H](CNC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)Oc1ccccc1F
",1.3479,0.710578535095,4.12075880805606
"CCC1(CC)CCN(C(=O)NC(CC)(CC)C(=O)[O-])CC1
",1.9069,0.818558247188,3.2226040599926087
"NC1=[NH+]C[C@@H](C2CCCC2)N1C[C@@H]1CCCO1
",-0.5649,0.720918802498,4.1909520114523975
"CCc1ccc(CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
",3.6401,0.494919626937,2.7484712616713534
"CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ncn(C)c1Cl
",1.6229,0.8503527075489999,2.5215869133027717
"C[C@H](c1ccc(F)c(Cl)c1)N1CCN(C(=O)CO)CC1
",1.6766,0.931005310645,2.59333522994716
"C[C@H](CO)NC(=O)NCC(C)(C)[NH+]1CCc2ccccc2C1
",0.0862,0.6395767102800001,4.205213316432896
"CC[C@H](NC(=O)NC1CCN(C(C)=O)CC1)c1cccc([N+](=O)[O-])c1
",2.356,0.62985195039,2.6637181866946644
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1nnnn1C1CCCC1
",2.9992400000000004,0.595011143811,2.392861075367378
"Cc1ccc(C(C)(C)C[NH2+][C@@H]2CCOC2)cc1
",1.62492,0.8487972938439999,3.7987744604522233
"CC(C)(C)c1nc2cc(NC(=O)c3cc4c([nH]c3=O)CCCC4=O)ccc2o1
",3.5849,0.6903944809199999,2.627111686674498
"Cn1cc(S(=O)(=O)N2CC[C@H](c3cccc(F)c3)C2)cn1
",1.7374,0.874182792665,2.7059138360712147
"Cc1cc(I)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl
",4.12202,0.580613565769,2.9083721003123637
"CONC(=O)c1ccc(F)c(Br)c1
",1.8794,0.816335153481,2.0719421675912444
"CC[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)[O-])o1
",0.7271,0.883971045951,3.1740626095091877
"CC[NH+](CC)[C@@H]1CCN(C(=O)C(=O)Nc2c(C)cc(C)cc2C)C1
",1.07596,0.821652544772,3.8260109044951767
"Cc1ccc(N[C@H]2[C@@H]3CCO[C@@H]3C2(C)C)c(C)[nH+]1
",2.34294,0.8713318493659999,4.759300644753709
"CCOC(=O)N1CCC(NC(=O)NCCCn2cccn2)CC1
",1.1933,0.7793236710600001,2.2609838289178885
"C[C@H](NS(=O)(=O)c1c[nH]c2nccc(Cl)c12)C(=O)N1CCCCC1
",1.8956,0.863983551456,3.047739548847379
"Cc1nc(CC(=O)OCc2cnn(C)c2)cs1
",1.47092,0.779750885263,2.35574446645594
"Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC[C@@H]1c1ccc(F)cc1
",1.52414,0.808175223947,4.238228374183308
"Cc1cc(NC(=O)[C@H](C)c2ccc(Br)s2)ccn1
",3.95622,0.8963135639920001,2.8708763430651203
"C[C@H]1CCC[C@@H](C)N1C(=O)CSc1cccc(N)c1
",3.1504,0.672833759519,2.9606734384484046
"CC[C@@H](C)C[C@H](C)NC(=O)NC[C@](C)(O)c1cccs1
",3.0795,0.715427642916,3.618191167999385
"Cc1cccc(C(N)=O)c1NCC(=O)NC(=O)NCCc1cccs1
",1.63582,0.6059992300370001,2.2953193680447743
"COc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
",4.4995,0.848491380714,1.7490518608859222
"O[C@@H](c1ccccc1)c1nc2ccccc2n1C/C=C/c1ccccc1
",4.8314,0.5401664510140001,2.542705387555845
"Cc1ncn(-c2cc(N3CCN(C(=O)Cc4ccccc4)CC3)ncn2)c1C
",2.17044,0.7004089393680001,2.3677083993635173
"CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1
",4.0986,0.557497712097,3.314276000808692
"Cc1cc([N+](=O)[O-])cnc1Nc1ccc(NC2CCOCC2)cc1
",3.63272,0.626585076259,2.3388789578361724
"Cc1cccc2[nH]c(CCC(=O)OC3([C@@H]4CCOC4)CC3)nc12
",2.91622,0.8545284708040001,3.2668477389980866
"O=C([O-])CCc1cnc(C2CCCCC2)o1
",1.4048,0.7800797918279999,3.050606334880104
"O=C([O-])COc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1
",-1.0393,0.781981741752,2.4057993233499424
"O=C(CSCC(F)(F)F)NC1CCCC1
",2.3407,0.8190841643790001,2.337251317678213
"C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)C1=O
",2.3584,0.5213752356920001,4.0218288024937845
"Cc1ccnc(NC(=O)c2ncccc2C(=O)[O-])c1
",0.40082,0.875787804419,2.539140960941064
"C[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1nnc2ccccn12
",0.5781,0.885519344731,3.0951081578268878
"COc1ccc([C@@]2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCCC3)cc1
",3.65392,0.834814298035,3.0133842526907118
"Cc1ccc2nc(C)cc(C(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)c2c1
",3.05976,0.7318299667489999,2.0600574417930204
"Cc1ccc(OCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1
",1.86872,0.689108260112,2.07432425869443
"COc1cccc(C(=O)NC[C@H](C)N2CCOCC2)c1F
",1.2848,0.8994729330239999,2.5836898465014624
"Cc1ccc([C@@H](C)NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)o1
",2.94312,0.8730722382799999,2.537934223584683
"CCOc1ccccc1C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C)C(C)C
",3.2407,0.846443751909,2.6941696289991857
"CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCNC(=O)C(C)(C)C
",1.824,0.775483573446,2.3903759683369006
"N#C[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1nc2ccccc2[nH]1
",3.93228,0.557581035905,2.8845888356866634
"CCN(C[C@@H]1CC[NH+](C)C1)C(=O)c1coc(COc2ccc(F)cc2)n1
",1.3894,0.817266875362,4.024110270426854
"CCOC(=O)NCCC(=O)Nc1ccc(Cl)cc1Cl
",3.0681,0.8678149711750001,1.7765770500333922
"COc1ccc(N2C[C@@H](C(=O)NCC[NH+]3CCc4sccc4C3)CC2=O)cc1
",0.867,0.768132170824,3.9655532135907423
"CCOc1ccc(NC(=O)CSCc2cc(=O)c3c(C)cc(C)cc3[nH]2)cc1
",4.41554,0.593762261364,2.359127310972303
"CCc1ccc2oc([C@]3(CC)CC[NH2+]C3)nc2c1
",2.0051,0.90303880383,4.1416116921775465
"C[C@@H](CCO)CNC(=O)CC1(C)CCCCC1
",2.4816,0.749652804717,3.0116721077517314
"CN(C(=O)Cc1ccc(F)c(F)c1)[C@H]1CCCC[C@@H]1C[NH3+]
",1.7664,0.911025909662,3.52456456198035
"C=CCn1c(Sc2nc(CC)ns2)nnc1-c1cccc(C)c1
",4.00462,0.610720544913,2.7117558568899174
"O=C1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)CCN1
",1.0558,0.66481766412,2.2333421220441116
"O=C(NCC#CCOc1cccnc1)NC(c1ccccc1)c1ccccc1
",3.5526,0.635986861975,2.3403463769147472
"COc1cccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)n1
",2.1426,0.878322580299,2.081658928484334
"COC[C@](C)(CCO)[NH2+]Cc1nnc2n(C)c(=O)c3cc(C)ccc3n12
",-0.25948000000000004,0.6256035946,3.9504767911522505
"CC(=O)c1c(C)[nH]c(C(=O)NCc2csc(=O)[nH]2)c1C(C)C
",2.32892,0.738544710063,3.0847942828712416
"CCCN(CC1CC1)S(=O)(=O)c1cccc(C#N)c1
",2.36898,0.802848661417,2.1941850381990733
"CC(C)Oc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1
",3.0914,0.8775821185780001,1.7398353370102129
"CS[C@H]1CC[C@H](NC(=O)N(C)[C@H]2CCCN(c3ccccc3)C2=O)C1
",3.1075,0.8850358116979999,3.540310682457397
"COc1ccc(-c2n[nH]cc2C[NH+](C)C[C@@H]2CCN(C(C)=O)C2)cc1
",0.9684,0.833375137244,4.11330255094558
"Cc1cc(C(=O)CN2CCc3ccccc32)c(C)n1[C@@H]1CCS(=O)(=O)C1
",2.70994,0.770954778975,2.931437302216528
"COC(=O)[C@H](c1ccccn1)N1CCN(C(=O)OC(C)(C)C)CC1
",1.8484,0.7903413525759999,2.7558365742100768
"COc1cccc([C@@H](CO)NC(=O)N[C@H](c2ccc(F)cc2)C2CC2)c1
",3.3182,0.698380713312,2.8834264638594838
"C[C@H]1OCC[C@@H]1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
",2.4395,0.8225872843400001,2.9851070299819487
"O=[N+]([O-])c1ccc(N2CCN([C@@H](c3cccnc3)c3nnnn3C3CCCC3)CC2)cc1
",3.003,0.426038587922,2.9590484467031817
"COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1
",1.97662,0.908276188989,3.3042345119423286
"O=C1CSc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2N1
",3.2613,0.87812061114,2.136915168601149
"Cc1nc(CSCc2c(F)cccc2Br)no1
",3.71302,0.837311674252,2.588835812609787
"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCc1c(C)noc1C
",2.41916,0.464180137316,2.3200275968894264
"NC(=O)[C@H]1COCCN1CC(=O)NCCc1ccccc1
",-0.4686,0.770788182791,2.5284643836592213
"CCOc1ccc(C2=N/C(=C\c3ccc(C)s3)C(=O)O2)cc1OCC
",4.19842,0.551585427467,2.4565749631538907
"CN(CC[C@H]1CCCC[NH+]1C)C(=O)NCC(C1CC1)C1CC1
",1.5213,0.741997817008,4.522401462712846
"N#CCSc1cccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1
",3.08588,0.7943509045530001,3.2301686521832123
"CCc1cccc(C)c1NC(=O)N[C@@H](C)Cc1ccc(O)cc1
",4.01572,0.752911895377,2.4132947669701164
"CCOCCOC[C@@H](O)CCl
",0.6392,0.472552722164,2.8786049456781266
"COC(=O)N[C@@H]1c2ccccc2Oc2ccc(C)cc21
",3.54612,0.8404748637489999,2.6672366800759786
"COC(=O)[C@@H](C)[C@@H](NC(=O)c1cc(C(C)(C)C)on1)c1ccccc1
",3.2523,0.828492586585,3.1480019327568094
"Cc1cccc(C)c1NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2
",2.4971400000000004,0.6364361609,4.17918729249614
"O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1
",2.9034,0.7283472152320001,2.654137730966637
"CN(Cc1cnn(C)c1)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1
",2.2887,0.783306583874,2.480712566386737
"CCCC[NH2+]CCOc1cccnc1C
",1.13232,0.6925297503100001,3.429832939913041
"N#Cc1ccc(-c2csc([C@@H](C#N)C(=O)CCC3CCCC3)n2)cc1
",4.82846,0.7154467444,2.9775716147883085
"COc1ccc(OC)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1
",2.4891400000000004,0.663229547663,2.251999141729204
"CCC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(N3CCCC3)nc2)CC1=O
",2.6574,0.8583279809209999,2.9992702649217438
"CNC(=O)c1cccc(S(=O)(=O)N2CC[C@@]3(CCC[NH2+]C3)C2)c1
",-0.2158,0.826085482581,4.115434672209
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(F)cc2)n2ncnc2N1
",3.96164,0.699775512686,2.9962461559909794
"COc1cc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)c(C)c3)CN(C(=O)C3CC3)C2)cc(OC)c1
",4.13212,0.7054557676909999,3.08309367849006
"CCNc1ccc(C(=O)N[C@@H]2CCCCC2(C)C)n[nH+]1
",2.0261,0.888784850255,4.118638371805302
"Cc1cc(Br)c2[nH]ccc(=O)c2c1
",2.59902,0.749206742816,2.467743596162672
"CCCNC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1
",1.7973,0.840493964339,2.4724771507574257
"CCn1c(CS[C@@H](C)[C@H](C)O)nc2cc(S(=O)(=O)N(C)C)ccc21
",2.309,0.8094905749619999,3.3712076662941666
"[NH3+]Cc1cn[nH]c1N1C(=O)c2cc(F)c(F)cc2C1=O
",0.2304,0.7893194657260001,3.2605801310557734
"CCC[C@@H](C#N)[C@@H](O)CC(C)(C)C
",2.72338,0.7243853084659999,3.7441684803199666
"COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2N)c(OC)c1
",2.4631,0.538150638479,3.0122815701849217
"CN(Cc1[nH+]ccn1C)C(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.0822,0.865689675713,5.489252069963196
"Cc1cc2c(cc1CN[C@H]1CCC[NH+](Cc3ccccc3F)C1)OCO2
",2.19992,0.863631413098,4.020380376565379
"O=C1CC[C@H](C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)O1
",2.5843,0.869849734772,2.6354813067361444
"Cc1nc(NCc2ncoc2C)c2c3c(sc2n1)CCCC3
",3.78704,0.772715227046,2.890964703340604
"CCCCN(C(=O)N[C@@H]1C=CCCC1)[C@H]1CCS(=O)(=O)C1
",2.0939,0.7935188939839999,3.6031113812043762
"COc1ccc(NC(=O)C[S@](=O)Cc2cc(C)ccc2C)cc1
",3.19944,0.8710250133990001,2.523683228508577
"CS[C@H]1CCC[C@@H]1NC(=O)c1cnc(Oc2ccccc2)cn1
",3.2828,0.8963369472,3.2026599029301064
"C[C@@H]([NH3+])Cc1nc([C@H]2CSCCO2)no1
",0.047,0.81565483529,4.621494569882662
"CC[C@H](NC(=O)CCc1c(C)nc2[nH]n(C)c(=O)c2c1C)C(=O)OC
",0.87884,0.76549373847,3.2306544219065634
"Fc1ccc(C(F)(F)F)cc1CN1CCO[C@@H](c2nccs2)C1
",3.8745,0.76360998423,3.008540121999702
"O=C(Nc1cn[nH]c1)N[C@H]1CCCC[C@@H]1CO
",1.0823,0.643360941692,3.2402636723629143
"CC(=O)N(Cc1ccc(NC(=O)[C@H](O)c2ccccc2)cc1)C(C)C
",3.1156,0.8377617843649999,2.4663262134505164
"C[C@H]1C[C@@H](n2nnnc2N)CC[C@H]1C
",1.2525,0.740458793826,3.7841482659923935
"COc1ccc(/C=N\NC2=NC(=O)C[C@@H](C(=O)Nc3ccccc3C)S2)cc1
",2.95392,0.5932139975490001,2.81391715404356
"COC(=O)Cc1ccc(S(C)(=O)=O)cc1
",0.8056,0.729698646277,1.6589831188039168
"O=C(Nc1ccc(C[NH2+]Cc2cccc3cccnc23)cc1)c1ccco1
",3.3437,0.544953831765,2.7833486541457138
"Cc1c[nH+]ccc1N1CCN(C(=O)[C@@H]2CCC[NH+](CC(N)=O)C2)CC1
",-1.76208,0.718213012344,4.933708618117844
"CCC1CC[NH+]([C@@]2(C[NH3+])CCCS[C@@H]2C)CC1
",0.5875,0.7772532232699999,5.735677742221628
"[NH3+][C@]1(C(=O)[O-])CCC[C@@H](OC2CCC2)C1
",-0.7713,0.698850321083,4.55081808312495
"c1ccc(-c2nc(C[NH+](Cc3ccncc3)C3CC3)no2)cc1
",1.8791,0.7600634007279999,3.681825423078712
"CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(C)o1
",3.70254,0.7653593607610001,2.2629268016577235
"CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1/C(=O)N=C([O-])N(c2ccc(C)c(C)c2)C1=O
",1.85824,0.567096439468,3.483597114414421
"NC(=O)[C@@H](CNC(=O)c1cc(F)ccc1O)Cc1ccc(F)cc1
",1.7444,0.756913007079,2.488450560224063
"CCCc1cc(NC(=O)N2CCC[C@H](Cc3[nH+]ccn3C)C2)n(C)n1
",2.0118,0.90500202622,4.0049616743766085
"C[C@@H]1CC(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)C[C@@H](C)O1
",4.2603,0.8346596981380001,3.7527818136309183
"COc1ccc(CC(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1
",3.78442,0.6189050745260001,2.0873555406581854
"O=S(=O)(N[C@H]1CCSc2ccccc21)c1ccc(F)cc1F
",3.4802,0.909199759502,2.727841316443584
"CC[NH+](Cc1ccc(N)c([N+](=O)[O-])c1)Cc1ccccn1
",1.177,0.480192472186,3.796910967753093
"COc1cccc([C@@H](O)C2([NH+](C)C)CCCC2)c1
",1.1859,0.8517827297480001,3.8059818815266566
"CNC(=O)[C@H]1CCC[NH+](C[C@H](O)COCc2ccccc2)C1
",-0.395,0.666414677071,4.226898729794705
"O=C1C[C@H]([NH+]2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(F)c(Cl)c1
",2.7147,0.648184921545,3.8733173541047776
"CC(C)(C)N(C(=O)[O-])C1[C@@H]2C[NH+](Cc3ccccc3)C[C@H]12
",0.1435,0.882546610659,5.097896517682572
"C[NH+](C)CCN1CCC([NH2+]Cc2ccc(-n3ccnc3)cc2)CC1
",-0.4554,0.749974383255,4.004208628165843
"Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2ccccc2n1
",3.84592,0.428784391874,2.1322800823304893
"c1ccc(CN2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)cc1
",2.2118,0.901706061753,4.459105598375546
"O=C([O-])c1ccc(NCc2ccccc2)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c1
",0.933,0.6864168407340001,3.6149044824651493
"CCS[C@@H]1CCCC[C@H]1NC(=O)NCc1cccc(Cn2cncn2)c1
",3.1899,0.770318458105,3.2695326032860272
"O=C1CCCC2=C1[C@H](C1[NH+]=c3ccccc3=[NH+]1)C1=C(O)N=N[C@@H]1N2
",-2.7853,0.471438988741,5.454096519316144
"O=C(c1cc(Cl)ccc1O)N1CCC(O)(C(F)(F)F)CC1
",2.575,0.832855000369,2.480217796256346
"O=C([C@H]1C[C@H]2CC[C@@H]1O2)N(Cc1cc(F)ccc1F)C1CCCC1
",3.8035,0.811929024091,4.19297740554091
"N#Cc1cc(NC(=O)CS(=O)(=O)C2CCCC2)ccc1F
",1.99328,0.925817080455,2.4337995886019304
"CCc1cccc(CC)c1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1
",4.2127,0.8072509662369999,2.773315511109379
"Cc1n[nH]c(C)c1CCOC(=O)[C@@H](C)c1ccc2ccccc2c1
",4.06914,0.693914455235,2.7525546531899203
"CCN(CC)c1cc(NC[C@H](O)CO)nc(N)n1
",-0.3299,0.546977319309,3.1251119035046804
"Cc1ccc(C(=O)NCCc2ccc(F)cc2)s1
",3.16812,0.8888382690119999,1.7646299056299242
"C[NH2+][C@H]1CCCN([C@H](C)c2c(C)noc2C)C1
",1.01004,0.8666016780410001,4.39216573321999
"CN(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC3)cc1
",5.1891,0.661303131065,2.87013554163312
"CSc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(C)cc2)cc1
",2.39752,0.8116264306000001,2.0700057070397677
"COc1cc(F)cc(CNC(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1
",3.5059,0.88939458169,2.923264324480908
"CC(=O)N1CCC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1
",1.5143,0.91784565851,1.9225754613326766
"CCN[C@](C)(CC[NH+]1CCC(C)(C)C1)C(N)=O
",-0.4552,0.613176680719,4.939779088375474
"O=C(NC[C@H]1Cc2ccccc2O1)C(=O)Nc1cccnc1Cl
",1.7934,0.668273768169,2.6549169697673167
"CC(C)[C@H](C)C(=O)N1CCNC[C@@H]1C#N
",0.60248,0.737942487255,3.595964856108065
"CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCC[NH+]1CCOCC1
",1.1939799999999998,0.663794075636,4.0989019370611155
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1CCSC1
",1.84472,0.863986998983,3.3064854181419783
"CCc1ccccc1NC(=O)CNC(=O)C[NH+]1CCC[C@H](C)CC1
",1.0086,0.738175559769,3.8829588399367005
"CC(C)c1noc(CC[NH2+][C@H](C)C2(C)CC2)n1
",1.4875,0.8245548833230001,4.220299418646201
"CC(=O)N(C)c1cccc(NC(=O)C[C@@H](O)c2ccccc2)c1
",2.7315,0.887169117489,2.4664921227393446
"O=C(CSCc1ccc(Cl)c2cccnc12)Nc1ccccc1
",4.7601,0.694389304359,1.9798683608039127
"CNC(=O)c1cccnc1N1CCC[C@H](c2[nH]cc(-c3ccccc3)[nH+]2)C1
",2.6344,0.746662677975,3.5948331223386862
"Cc1cccc(-c2cc3nc(C)cc(C)n3n2)c1
",3.32156,0.637942780823,2.101194611512277
"CC[NH2+][C@]1(C(N)=O)CCC[C@H](Sc2ccc(C)cc2)C1
",1.83712,0.875844419452,4.191696873354927
"Cc1ccc(/C=C/S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1
",3.14066,0.821623614928,2.1527335104241345
"COC(=O)[C@@H]1[C@@H]2C(=O)N([C@@H](C)c3ccc(Br)cc3)C[C@]23C=C[C@H]1O3
",2.4651,0.5856660120430001,4.977698264294668
"CCc1ccc([C@@H](C)NS(=O)(=O)N2CCOCC2)cc1
",1.4766,0.904303082633,2.5238482619151927
"Cn1cc([C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)Nc3ncnn32)cn1
",1.9291,0.77358388303,3.8324049901128068
"Cc1cc(C)c(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)c(C)c1
",6.0671599999999986,0.456452030172,2.682444461735868
"N#Cc1c(NC(=O)CCCc2nc(-c3ccccc3)no2)sc2c1CCCC2
",4.5099800000000005,0.637115050365,2.3416767754318943
"O=C(N[C@H](Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1)c1ccco1
",4.3493,0.466152088052,2.72775521149244
"CCN(C(=O)C=C1CCSCC1)[C@H](C)c1ccc(C#N)cc1
",3.92118,0.7647491354420001,3.4826554603641804
"O=C1N[C@@H](C(=O)N2CCC(CCN3CCCC3=O)CC2)Cc2ccccc21
",1.5922,0.884083225593,2.9615166067218777
"CC[C@@H]([NH2+][C@H](C)Cc1cccc(OC)c1)c1cnn(C)c1
",2.0744,0.8511118010459999,3.861222463342575
"CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc3ccccc23)NC(=S)N1
",4.5495,0.531398018587,2.732506266361785
"CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nnc1-c1ccco1
",2.1485,0.42776887628,3.0100777535427365
"N#CCCN(C(=O)CN1CCN(C(=O)c2ccccc2)CC1)c1ccccc1
",2.39128,0.7767060211229999,2.0509767754318933
"CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
",3.4275,0.4715203914890001,3.139054689658165
"CCOCCN(C)C(=O)C(C)(C)CC
",1.9175,0.6180501156880001,2.4298805856921373
"C[C@]1(C2CC2)C[NH+]=C(N)N1C[C@@H]1CCCO1
",-0.955,0.681621785385,4.518088674190942
"C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC)c(=O)n1C
",0.8595,0.799240316225,3.494212074662423
"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@H]1c1cccc(O)c1
",-1.9311,0.520281870116,4.9250779322448635
"CS(=O)(=O)c1ncc(C[NH+]2CCC(Oc3ccccc3F)CC2)n1C[C@H]1CCCO1
",1.231,0.7124112980320001,4.021836674319445
"O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccncc1
",2.7032,0.544712360257,2.198193417459324
"N#Cc1cn(C2CCC2)c2ncccc12
",2.63298,0.7024421986239999,2.372569612542737
"O[C@H](c1ccc(C2CC2)cc1)c1ccco1
",3.2387,0.8369633467550001,2.5117465295452828
"CN(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
",3.9071,0.599208762143,2.141262155427833
"Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(C)C)cc1
",3.54062,0.864660737247,2.2541457219270487
"CC[C@H](C)NC(=O)[C@@H](C)Oc1ccccc1Cl
",3.022,0.8688814725220001,2.4705970147968777
"CC(C)(C)CC(C)(C)Nc1nc(Br)cs1
",4.5323,0.845713566362,2.90555678744297
"COCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N(C)CCn2cccn2)[C@@H]3C1=O
",-0.2301,0.649077208841,5.1507661955827775
"CC(=O)Nc1ccc(S(=O)(=O)NCCn2c(-c3ccc(C)cc3)nc3cccnc32)cc1
",3.34362,0.441803780096,2.242463855667282
"CCOc1ccc(NC(=O)C[NH+]2CCC3(CC2)CN(C(C)=O)Cc2ccccc2O3)cc1
",1.8824,0.752631608169,3.736406619335362
"O=C(CCCn1ccc2cc(Cl)ccc21)N1CC[C@@H]([N+]2=CCCC2)C1
",3.5529,0.733158819358,3.6086967728494255
"CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1
",5.4609,0.394065899556,2.969790941595108
"Cc1noc(C)c1N(C)C(=O)c1ccc(-n2cccc2)cc1
",3.35874,0.730174195105,2.4034424638865097
"C[C@@H]([NH2+]C1C(C)(C)C1(C)C)C(=O)NC(C)(C)C
",1.2876,0.7769961696809999,4.018176406981303
"COc1ccc(-c2nnc(-c3cc4cccc(OC)c4oc3=O)o2)cc1
",3.5272,0.508211552252,2.1771827202328904
"Cc1ccc(N2C[C@H](NC(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1C
",2.32934,0.7742541505730001,2.5093625712189187
"CCOc1c(Cl)cc(C[NH+]2CCC[C@@H](Cn3ccnn3)C2)cc1OC
",1.8339,0.8185053295970001,4.294972973480791
"Cn1cnc(CNC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)n1
",2.6508,0.7205876380740001,2.152681464515636
"O=C1N=C([O-])/C(=C\C=C\c2coc3ccc(Cl)cc3c2=O)C(=O)N1
",1.3946,0.8367959876700001,3.3170077752873777
"Cc1cc2oc(=O)cc(COC(=O)c3cccc(NC(N)=O)c3)c2cc1Cl
",3.6024199999999995,0.511964616235,2.230226884914945
"CCCCn1nnnc1CN1CCN(c2ccc3nncn3n2)CC1
",0.2331,0.6438874734210001,2.6476368910622963
"C[C@H]1CCCC[C@@]1(O)[C@]1(C#N)CCOC1
",1.85788,0.7214604640469999,4.28516233756571
"CC[C@@H](C)OC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3
",2.9245,0.7996392209350001,3.2208639141241346
"Cc1ccc(OCCc2ccsc2)c(C[NH2+]C(C)C)n1
",2.54482,0.8496371557629999,3.253341706322612
"Cc1nn(-c2ccccc2)cc1C[NH+]1CCC[C@@H](CC(N)=O)C1
",0.8510200000000001,0.872874353919,4.1220831885996585
"c1csc(-c2n[nH]c(-c3cccs3)c2-c2nc3ccccc3[nH]2)c1
",5.41,0.443465296689,2.5414251116823263
"Cc1cc(C[S@@](=O)CC(=O)NC2CCCCCCC2)on1
",2.46082,0.905739170071,3.0068628451976807
"O=C1/C(=C\c2cccc(O)c2)SC(=S)N1c1cccc2ccccc12
",4.9512,0.494566704394,2.171472390022796
"COc1ccc(CCc2nnc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)s2)cc1
",4.4762,0.5110734437610001,2.1762739198920467
"Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3C#N)nc2s1
",4.0102,0.34913826558600003,2.4773999719152933
"O=C(CCCc1nc2ccccc2c(=O)[nH]1)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1
",4.1479,0.7739607061239999,3.3479206139006923
"Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1
",4.4523199999999985,0.475243182977,2.7882000367103164
"O=C(Nc1ccc(-n2ccnc2)nc1)c1ccc(-n2cnnn2)cc1
",1.4953,0.6130710721029999,2.3199227538481613
"CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1OC
",3.4742,0.5975985948179999,2.8418200468385693
"Cc1ccc(OCCCCNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1
",4.6405400000000006,0.6760083444380001,2.3890980772070414
"CC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2C)cc1C
",2.87454,0.8240630931049999,1.7998481886054023
"CCc1nn(C)c(OC)c1CNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1
",1.4269,0.810384909706,3.2243185604896665
"CCC[C@H](COC)n1c(CCCl)nc2cnccc21
",3.2002,0.7209384951790001,3.1801109888028503
"CC[C@@](C)([NH3+])C(=O)N[C@H]1CCCCC1(C)C
",1.482,0.761069923378,4.137287795070062
"O=[S@](Cc1nc(-c2ccoc2)no1)Cc1ccc(F)cc1F
",3.0567,0.7129077313140001,3.220400054479743
"CCS[C@H]1CC[C@@H](N(C)C(=O)N[C@@H](C)Cc2c(C)noc2C)C1
",3.53804,0.8408520207699999,3.8814294312960684
"COC(=O)NCCC(=O)N(C)[C@H](C)CC(C)C
",1.6255,0.778812569955,2.6992102122004753
"C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1[S@@](=O)C1CCCC1
",1.5455,0.923783375291,4.399118698363758
"O=C(NCCCN1CCOCC1)NCc1cccc(Br)c1
",1.9706,0.7708694109800001,1.950888008830656
"Cc1oc2ncn(CC(=O)NCc3cccc(Br)c3)c(=O)c2c1C
",2.6852400000000003,0.7402349320730001,2.3544293596731425
"C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H](CCC(=O)[O-])[C@@]2(C)O
",0.4114,0.610747579208,4.7786332015830135
"Cc1ccc(C)c(S(=O)(=O)[C@H](C)C(=O)[O-])c1
",0.21554,0.776887611456,3.071204266717971
"O=C([O-])Cc1csc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)n1
",-0.6151,0.8139852471510001,3.2283023942692988
"C[C@H]1CC(NC(=O)c2c(O)cc(F)cc2F)C[C@H](C)O1
",2.3562,0.8774603988799999,3.237875994234047
"COc1ccc(-n2cc(CNC(=O)N[C@@H]3CCC[C@H]3CO)nn2)cc1
",1.2361,0.7397424265029999,3.089151819634637
"C/C(=N\NC(=O)c1cc(C2CC2)[nH]n1)c1ccncc1
",1.8361,0.660272961432,2.5161627589541915
"CC(C)(C)[C@@H](NC(=O)C(=O)Nc1cc(C#N)ccc1Cl)c1ccccc1
",4.0537800000000015,0.771142583683,2.714887489960484
"O=C([C@H]1COc2ccccc2O1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
",4.3427,0.453525852931,3.0289344668294493
"Cc1ccc([C@H](C)[NH2+][C@@H](C)C[C@@H]2CCCC[NH2+]2)o1
",1.10692,0.8205549795270001,5.46335459950484
"O=C(/C=C1/Sc2ccccc2N(Cc2ccccc2F)C1=O)NCc1ccc2c(c1)OCO2
",4.3936,0.5455890177780001,2.4727761415519645
"O=C(NC[C@H]1COCCO1)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1
",3.3707,0.579193381028,3.2474522838816284
"COCc1cccc(C(=O)N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)c1
",4.13448,0.848942556932,2.589346449662424
"COc1ccccc1C(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1
",3.0721,0.897047732872,1.9806298314943669
"Cn1c(=O)oc2cc(NC(=O)NCCC(=O)NC3CCCCC3)ccc21
",2.092,0.76218485217,2.257610986345158
"O=C1C[C@@H](C(=O)[O-])C2(CC[NH+](Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)N1
",-0.4664,0.6842913703419999,5.240737098681733
"COc1ccc([C@H]2CCCN2S(=O)(=O)c2cccnc2)cc1
",2.616,0.866661886077,2.421518735798424
"CCC1(c2[nH+]n(-c3ccccc3)c(N)c2C)CCCC1
",3.40382,0.8941875166519999,3.3737813824359715
"CCn1cnnc1CNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",2.221,0.764267365916,2.953790766526982
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)CCC(=O)c1ccc2c(c1)CCC2
",2.9862,0.621130467675,2.979711725728308
"NC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cc1F
",2.7061,0.676220060605,2.441708818594225
"C[S@](=O)c1ccc(NC(=O)N(CCO)[C@@H]2CCc3ccccc32)cc1
",2.9377,0.855526100782,3.183773190165514
"O=C(N[C@H]1CC[NH2+]C1)c1cnn(-c2ccccc2)c1
",-0.0622,0.833015567579,3.549401190268052
"C/[NH+]=C(/NC[C@@H]1CCC[NH+](C)C1)N[C@@H]1CCOc2ccccc21
",-1.3195,0.436449611628,4.99047312491588
"O=C(c1ccco1)N1CCN(C(=O)c2[nH]nc(C3CC3)c2Cl)CC1
",2.1317,0.924144349355,2.6030255641710145
"C[C@@]1(C(=O)NCCCCn2cnnc2)CCCN(C(=O)c2ccccc2)C1
",2.117,0.761233678524,2.9918396836449546
"CCn1nnc2cc(-c3noc(-c4ccc(NC(=O)c5ccco5)cc4)n3)ccc21
",4.0135,0.457281136665,2.3511152914794486
"CCCC[NH+](C)[C@@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1
",1.7062,0.789752643533,3.9230142449224625
"CC(=O)c1cc2c(cc1OC(=O)[C@H](C)c1c(C)noc1C)CCCC2
",4.08194,0.458280320215,3.057968353918743
"O=C(N1CCC[C@H](O)C1)C1(c2ccc(F)cc2F)CCCC1
",2.7599,0.907339521576,2.8756423089994154
"Cc1c(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)sc2nc(Cc3ccccc3)[nH]c(=O)c12
",2.09242,0.414572054223,3.5971767045916865
"CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1
",2.2584,0.4702381675240001,2.30217846712733
"CC(C)c1cc(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)[nH+]c2)n[nH]1
",1.8908,0.860103989962,4.192819298422181
"CC(C)OC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CCCC2
",5.0458,0.650905599775,2.2638400890413632
"CCOC(=O)CC[C@H](C)NC(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",0.6156,0.638226953711,5.366844251193795
"CCOc1ccc(OCC(=O)N2CCCc3cc(OC)ccc32)cc1
",3.4521,0.790181606142,1.9137839284843352
"O=C(C[C@@H]1C=CCC1)NCc1ccc(C(=O)[O-])o1
",0.6156,0.788420919596,3.3952786779067488
"CCc1cnc(N2CCC([NH+](C)CCO)CC2)nc1
",-0.4852,0.784145728113,4.071639193931056
"CCC[C@H](CS)CSCc1ccco1
",3.8589,0.691712185306,3.2646221181499584
"COc1cc(CC(=O)N[C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC
",4.25124,0.560094884898,2.942917813587949
"Cc1c([C@@H]2N=C(O)c3c(sc4c3CCCC4)N2)c2ccccc2n1C
",4.8559199999999985,0.629278994366,3.5183773840190766
"CN(C)c1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
",3.20348,0.8828006278380001,3.1080312301729247
"C[C@@H]1C[C@@H]1NC(=O)c1nn(-c2ccc(F)cc2)cc1[O-]
",1.2232,0.925586588062,3.4269421480802014
"COc1cccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c(C)n2-c2ccc(F)cc2)c1
",4.57952,0.558261530176,2.933054399718289
"COCCNC(=O)c1ccc(N2CCC[C@@H]2C2CCCC2)nc1
",2.6168,0.8171000011310001,2.6714653467634566
"Cc1ncccc1O[C@H](C)C[NH2+]CC(C)C
",1.3767200000000002,0.799432503586,3.960284763050908
"COc1ccc2oc(C=C[NH+](C)C)c(C(=O)c3ccc(Br)cc3)c2c1
",3.5501,0.649665842305,3.1404450823304884
"Cn1cccc1Cc1nnc(SCC(N)=O)n1Cc1ccccc1
",1.8331,0.669620458719,2.3163639076689493
"Cc1c(/C([O-])=N/S(C)(=O)=O)nnn1-c1ccc2c(c1)OCCO2
",-0.58658,0.5648771402839999,3.0296428979738343
"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2onc3c2CCCC3)cc1
",2.056,0.916015259688,2.3638488774687776
"COc1cccc(NC(=O)N2CCC[C@H](C(=O)Nc3cccc(C)n3)C2)c1
",3.28122,0.852773718579,2.486846615174961
"CO[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",2.7175,0.816909557866,3.1785125573291384
"O=C(CC1CCCC1)NCc1c(-c2ccccc2)nc2n1CCS2
",3.8523,0.869867769673,2.477801384705078
"C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1cccc(Cl)c1Cl
",5.1061,0.5378112418850001,2.596245024660215
"CC[C@H](C)C[NH+](CC)[C@@H](C)C[NH3+]
",-0.4323,0.568341425239,5.9535467106907225
"O=C(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)c1ccc(OC(F)F)cc1
",3.7219,0.689728506092,2.7958169553721
"Cc1cc(F)ccc1CCNC(=O)NC1CCN(C(=O)c2ccoc2)CC1
",2.8736200000000003,0.8397813354960001,2.3206494383614977
"COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cccc(Cl)c1
",3.1916,0.6011824815869999,2.8965233180850127
"CC[NH+]1CCN([C@H](C)C(=O)Nc2cc(C)on2)CC1
",-0.46958,0.804129666744,4.0334541915120905
"Cc1nc2[nH]c(Cc3ccccc3)cc(=O)n2n1
",1.31682,0.742584416212,2.6003947159327416
"CN(C)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2
",5.7939,0.517832450344,3.2454964202148027
"Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c(C)c1
",3.67034,0.7277487268889999,3.256626539273108
"CC[C@H](C#N)OC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1
",1.83537,0.638609648031,3.670015517262458
"CC(C)c1nn2c(N)c(C#N)cnc2c1-c1ccc(Br)cc1
",3.73608,0.736855295253,2.652523861600377
"Cc1ccc(NC(=O)N(C)C)c(C(=O)N2CC[NH+](CC(C)C)CC2)c1
",1.08522,0.867878186411,3.3931573447739267
"CCn1c(N2CCN(C(=S)NC)CC2)nc2c(C)nn(C)c2c1=O
",0.08462,0.791218387383,2.702218817976032
"O=C1c2ccccc2C(=O)N1CN1c2cccc3cccc(c23)S1(=O)=O
",2.6022,0.6534756142379999,2.442939884474056
"CC[NH2+][C@H]1c2cc(OC)ccc2C[C@H]1SC1CCCCC1
",3.3102,0.887011676267,4.050062457358007
"COc1cc(Br)c(S(=O)(=O)Oc2ccc(Cl)c(Cl)c2)cc1OC
",4.5408,0.609033393524,2.1683142146611782
"Cc1cccnc1Nc1ccc([C@H]2CCCN(S(=O)(=O)CCc3ccccc3)C2)nc1
",4.28052,0.573804362808,2.915129851444833
"Cc1cc(C(=O)N2CCO[C@H](C)C2)c(C)n1Cc1ccco1
",2.60714,0.872872405597,2.7594194802152963
"Cc1nn(-c2ccccc2)c2c1[C@H](c1c[nH]c3ccccc13)S2
",4.85712,0.547848819595,3.0302335678750922
"COc1ccccc1CNC(=O)CN1C[C@H](C)OC[C@H]1c1ccccc1
",2.7734,0.8616470965369999,2.8951352267678083
"Cn1c(=N)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
",3.24477,0.91118327002,3.803583913672666
"CC(C)(C)n1cc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)cn1
",2.4217,0.798108114972,3.3818263746854704
"Cc1ccc(Cl)c(NC(=S)N(Cc2ccncc2)Cc2ccco2)c1
",5.03562,0.610264619092,2.2349223900227955
"CCOc1cccc(C(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
",3.5476,0.7234238811120001,1.8458737971559689
"CCc1nnc(NC(=O)CNc2ccc(F)cc2F)s1
",2.4293,0.889323409859,2.1530982129738554
"CCC1CCC(N(C(=O)c2csc(-c3cccs3)n2)C2CC2)CC1
",5.445,0.689102001586,2.56238397455858
"O=C(Cc1cccs1)N1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21
",2.8587,0.827019580629,2.8455543070960023
"C[C@H](O)CN(C)C(=O)NCCc1ccc(C(C)(C)C)cc1
",2.5488,0.874374409428,2.5382252627800987
"CCOc1ccc([C@@H]2c3c(nc(N4[C@@H](C)CCC[C@H]4C)[nH]c3=O)NC(=O)[C@H]2C#N)cc1
",3.15968,0.7734904133730001,4.090803285202933
"C[C@@H]1CN(C(=O)Cc2c(F)cccc2F)C(C)(C)CO1
",2.5332,0.833089819107,3.0969419432338725
"CC[C@H](C)NC(=O)[C@]1(C)Oc2ccccc2N(CC)C1=O
",2.1053,0.8674480012899999,3.077560499436723
"CC1CCC(CNC(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)CC1
",2.8978,0.819667477491,2.7122265752538084
"COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccccc2OC)c1
",4.70072,0.461797960641,2.24061820900625
"Cc1cccc(C)c1OCC(=O)Nc1sccc1C#N
",3.25412,0.922800996267,2.1302520591277023
"CCN(CCC(=O)NC1CC1)C(=O)c1ccoc1C
",1.71882,0.857203732143,2.262001902104398
"O=C(CCOC1CCOCC1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
",3.7541,0.677053427416,2.2528280772226363
"COCCCN1Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc2O[C@@H](C)C1=O
",4.13,0.665954025706,2.7527436021966825
"COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccccc2)cc1
",3.1545,0.841296209044,2.4183512595247616
"CN(CCN1CCCC1=O)C(=O)c1cc(NC(=O)C(C)(C)C)ccc1F
",2.5047,0.872769524801,2.355203115837288
"CC(=O)Nc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)ccc1F
",3.25302,0.652208189578,1.9084900820965276
"COc1cc(Br)ccc1C#N
",2.32938,0.7159745951690001,1.9370387978356904
"CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccc(Br)cc2)n2nnnc2N1
",3.67162,0.651091953619,3.0105135482418968
"CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCC[C@H]3C)C2=O)c2ccccc21
",3.9403,0.611066855335,4.202009364847773
"COc1ccc(F)cc1NC(=O)N[C@@H](C)c1cccc(N2CCCC2=O)c1
",3.8438,0.8124041666949999,2.5200347007735733
"CN1CC[NH+](CCCNCC2=c3ccccc3=[NH+][C@H]2c2ccccc2)CC1
",-1.8976,0.533261653024,4.662216340449689
"C[C@H](CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])[NH+]1CCc2sccc2C1
",-0.141,0.605465810746,5.088427642081259
"C[S@](=O)c1ccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)cc1F
",3.4571,0.815922346653,3.065132777067744
"O=C(c1sc2ccccc2c1[C@@H]1CCN(Cc2ccccc2)C1)N1CCOCC1
",4.3632,0.618074058274,2.7110520711525687
"COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N(C)c2cccc(C)c2)c1=O
",3.25302,0.445656770764,2.4329863577805515
"CC[C@H](C)NC(=O)[C@@H](C)N1CCN(CCOC)C(=O)C1
",0.0802,0.739049450265,3.0291888147468686
"Cn1ccnc1[C@@H](O)C1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1
",0.6211,0.76511178214,4.318452957583759
"CC(C)NC(=O)N1CCN([C@H](C)C(=O)Nc2ncccn2)CC1
",0.5392,0.861410435644,2.62051544004704
"CC(C)CNC(=O)N1CCC[C@H](CC(=O)NCCc2cccc(Cl)c2)C1
",3.4664,0.7450927299429999,2.5911728132808065
"CC[C@@H]1CCC[C@H](NC(=O)CNC(=O)c2ccccc2)C1
",2.5014,0.8732994515700001,2.544739973120935
"CN(C)C(=O)[C@H]1CCC[NH+]1CC(=O)N(CCC(N)=O)c1ccc(F)cc1
",-0.8304,0.692134594314,4.1944812376020435
"Cc1cc(C)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
",3.91924,0.8060669965680001,1.7681047433880333
"Cc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4ccccc4[nH]c3=O)C2)o1
",2.35732,0.740262383333,2.7821325830532366
"Cc1cc(Cl)ccc1OCC[NH2+][C@@H](C)c1ccccc1
",3.35182,0.796175757623,3.1857241294686918
"O=c1[nH]nc(CCCNc2nccc(Oc3ccc(F)cc3)n2)[nH]1
",1.8641,0.574367254434,2.660854782011997
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cnc2cc([N+](=O)[O-])ccc2n1
",2.9836,0.582959213715,2.9520562676846147
"Cc1cnc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cn1
",2.52482,0.942583365439,2.4428862827857483
"O=C(NCCCO)N[C@H](c1ccccc1)C1CCCCC1
",2.9896,0.698177624234,2.4629444214902443
"Cc1nnc2n1CCC[C@@H]2NC(=O)NCc1cccc(OCC(C)C)c1
",2.95562,0.824926798601,2.8970510635015216
"O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1cc(F)ccc1F
",0.8209,0.8345003357940001,2.432249510538476
"Cc1cncc(C(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)c1
",3.92682,0.68709381563,2.3736734834599424
"CCOCC[NH2+][C@@H]1CCOC2(CCSCC2)C1
",1.0311,0.760392045726,5.129215492910042
"CC[C@H](NC(=O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1)c1nccs1
",2.4871,0.828569834432,4.3612746857076665
"Cc1cc(C)n(CCCNC(=O)[C@H](C)NC(=O)c2cccs2)n1
",1.88624,0.764033155388,2.6518401996624217
"C[C@H]([NH2+]CC(C)(C)C(=O)[O-])c1nccs1
",-0.4564,0.769939863906,4.703444266646351
"CC(C)CS(=O)(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1
",2.0248,0.766703210826,3.51014986912768
"Cc1cccc(S[C@@H]2CC[C@@](C#N)(NC(C)C)C2)c1
",3.9,0.874471937575,3.724712045124748
"CCN(CC)c1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2C)c[nH+]1
",1.88852,0.6139650740739999,3.2953682930328303
"CCCCC[C@H](C)[NH2+][C@H](C)[C@@H]1CN(C)CCO1
",1.2377,0.689805766823,4.473472723679274
"Cn1ccnc1COC(=O)/C=C(/c1ccc(Cl)cc1)C(F)(F)F
",3.7626,0.60788296112,2.5460276850617465
"CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccc(-c2ccccc2)[nH]1
",0.6428,0.7827844722600001,3.638562007357514
"CCCC[C@@H](C(=O)[O-])[C@H](O)c1cncn1CC
",0.4927,0.766107824015,3.9127702589440365
"CCO[C@@H](C)c1nc(CN(C)C(=O)Cc2ccccc2F)cs1
",3.5808,0.756884864142,2.8717993342778083
"CC1(C)CCCN1C(=O)c1cnc([C@@H]2CCCO2)s1
",3.0092,0.8272041751629999,3.393500732392593
"CC(C)[C@H](C(=O)NC[C@H](C)Oc1ccc(F)cc1)N1CCCC1=O
",2.3562,0.832217926781,3.0443615343011587
"Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1
",3.4852199999999995,0.469257863752,2.9873720567856097
"CCC(CC)[C@H](C)Nc1snc(C)c1C(C)=O
",3.89072,0.757454680255,3.412218883529145
"N#C[C@@H](Sc1ccccn1)c1ccc(Cl)cc1
",4.09198,0.7509961003460001,2.923439040515017
"C[C@@H]1C[NH+](C[C@@H]2CCC[C@@H]2[NH3+])C[C@H]1C
",-0.4323,0.6262770189010001,6.151563313589349
"O=C(C[NH+]1CCCC1)Nc1ccccc1C(=O)NC1CC1
",0.196,0.742627891936,3.2278428512014004
"Cc1cccc(C(=O)Nc2cccc3cnccc23)n1
",3.19052,0.7607814920720001,1.9502953709882542
"CSCCCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)SC1=S
",4.6597,0.4035949623,2.3802694433035043
"COCC[C@@H](C)[NH2+][C@H](C)c1cc(F)c(C)cc1F
",2.32262,0.8334229800890001,4.083750624834524
"CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C(=O)N(C)C)c2ccccc2)c1C
",2.82044,0.664759126415,2.725459932813566
"Cc1cccc(NC(=O)CSCC(=O)N[C@H](C)c2cccc(Cl)c2)c1
",4.19752,0.7309586180200001,2.3503696917113857
"COc1ccc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)c(OC)c1
",3.5139,0.802542713509,2.352841483459942
"O=C(c1cn[nH]c1-c1cccc(Br)c1)N1CCC([NH+]2CCCCC2)CC1
",2.5126,0.804120809122,3.5476450765081946
"Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",2.30532,0.6137005663189999,2.8393652376037077
"COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccccc1Br)CC2
",4.2258,0.756235046602,2.5395774363330297
"C[NH+](CCNC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O)C1CCCC1
",1.0776,0.7038563013079999,3.944879467373938
"O=C(Cc1cccc(CNC(=O)c2cc3cccnn3c2)c1)NC1CC1
",2.0854,0.7191537764720001,2.393758720232892
"CCC[NH2+][C@H](CC1CCCCC1)[C@H]1CSCCS1
",3.1474,0.797233035484,4.6394637235282845
"Cc1nn(C)cc1-c1ccnc2nc(CCC(=O)[O-])nn12
",-0.48428,0.666242717178,3.2318055500279983
"Cc1nc([C@@H](NC(=O)CSc2nc3ccccc3o2)c2ccccc2)n[nH]1
",3.25222,0.491212124197,2.866895245026124
"C[C@H](NC(=O)CNc1cccc([N+](=O)[O-])c1)c1ccccc1
",2.8841,0.629209020196,2.2372765521755955
"Cc1cc(S(=O)(=O)Oc2ccc(-n3ccnc3)cc2)sc1C
",3.31834,0.674555198421,2.5720082207103303
"CCc1nnc(NC(=O)N(C)C[C@H]2CCCO2)s1
",1.7432,0.911515318447,2.87475017111942
"C[C@@H]1CC[C@@H]([NH+](C)[C@@H]2CCN(CC(F)(F)F)C2=O)C1
",0.8529,0.8266279066850001,5.004240895229594
"O=C1c2c(O)ccc(O)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
",1.487,0.354752957016,2.4925027574475127
"CCN(Cc1ccccn1)C(=O)c1ncoc1-c1ccc(C)cc1
",3.70732,0.698518885454,2.3279144093411883
"COC(=O)[C@](O)(c1ccc(N(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
",4.5846,0.637998376841,2.90133322720582
"COc1cccc(C(=O)N/N=C\c2ccc(Sc3cccc4cccnc34)o2)c1
",4.7515,0.35488032004500003,2.441577681702221
"O=C(C[NH+]1CCC(NC(=O)Cc2ccccc2Cl)CC1)Nc1ccccc1
",1.6847,0.71275281391,2.9971732991161275
"CN1CCN(C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)CC1
",1.4553,0.8380257661730001,2.314066620116968
"CC(C)CCC(=O)N1CCN(C(=O)C(C)(C)c2cccc(C#N)c2)CC1
",2.94288,0.808127821569,2.3662914612946477
"COc1cc([C@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)cc(OC)c1OC
",4.4135,0.651894518154,3.744764841123919
"Cc1cccc(C(C)C)c1NC(=O)N1C[C@@H](C)OC[C@H]1C
",3.75952,0.874340752327,3.0531815520682994
"CCCc1nnsc1C(=O)NCCn1nc(-n2nc(C)cc2C)ccc1=O
",1.27984,0.6618240604860001,2.734624949692273
"COc1cccc([C@H](C)CC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)c1
",3.0357,0.808134489401,3.4495491511005754
"Cc1ccc(-c2cc(C(=O)Nc3cc(F)ccc3F)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1
",4.60524,0.425867400474,2.9690548103177914
"Brc1cncc(OC2CCC2)c1
",2.7754,0.771361384653,2.2166488012268424
"COc1ccccc1[C@H]1C[C@@H]1NC(=O)N[C@H](C)c1ccc(C)o1
",3.51292,0.8671348172,3.1943480449900656
"CCOC(=O)c1ncsc1-c1ccc(Cl)cc1Cl
",4.2936,0.761126275951,2.302200964453453
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)(C)C#N)CC2)cc1C
",2.12252,0.890431815726,2.3351304554648173
"Cc1nc2ccccc2n1CCOc1ccccc1Cl
",4.07712,0.6957921356479999,1.7920887396885201
"C/[NH+]=C(/NC[C@@H]1CC[NH+](C)C1)N(C)Cc1ccc(Cl)cc1
",-1.0376,0.515789066701,4.79992598355118
"N#Cc1ccc(OCCNC(=O)Cc2c(F)cccc2F)cc1
",2.57418,0.831335754875,1.999020246346614
"C[NH2+]C[C@@H](C)Cc1c(C)nn(-c2ccncc2)c1C
",1.25594,0.888702641021,3.659116891076677
"CSC[C@@H](C)[NH+](C)Cc1csc(C)n1
",1.21772,0.830565593318,4.763000703563089
"CN(C)C(=O)N1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
",1.4259,0.6643598485760001,2.078278234512295
"O=C(NCc1c(F)cccc1OC(F)F)c1ncoc1[C@@H]1CCCO1
",3.1966,0.847692388333,3.2735434728598145
"Cc1ccc([C@@H](C)NC(=O)NCCN2CCCCCC2=O)o1
",2.35082,0.8774586432639999,2.755084740761204
"COc1ccc(-c2ccnc(N3CCCCC3)n2)cc1OC
",3.1511,0.8557039597600001,1.9310887418021423
"OC1(Cc2nc(-c3ccccc3)cs2)C[C@@H]2CC[C@H](C1)[NH2+]2
",1.9719,0.915408406344,5.130682417689178
"O=C(CSc1ncnc2c1sc1cccc(F)c12)N1CCC2(CC1)OCCO2
",3.4412,0.468677566327,3.2689648369703903
"COc1ccccc1-c1noc(COc2ccc(C=O)cc2Cl)n1
",3.7901,0.614158401236,2.1326214327525608
"CCc1ccc(CC)c(NC(=O)C(=O)NCc2nccc3ccccc23)c1
",3.6145,0.664671147602,2.2573059818180425
"CS[C@H](CO)[C@@H](C)NC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",2.6684,0.66136679709,3.9794793056047713
"Cc1cccc([C@@H](O)CN[C@@H](C)c2nnn(-c3cccc(Cl)c3)c2C)c1
",3.92174,0.6668197200770001,3.1112506998974183
"CN1CC[C@@H](NC(=O)NC2(c3ccc(F)cc3F)CCCC2)C1=O
",2.264,0.890622969948,3.1371443708910083
"Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1
",3.41522,0.590663949838,2.9090035092375697
"O=C1CCCCC[C@H]1Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
",4.981,0.404276610879,2.8333134185054916
"CC[C@@H]1CCC[C@@H](Oc2cncc(C(=O)[O-])n2)C1
",1.1877,0.8106309529889999,3.703976077323212
"CCOC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2
",1.9662,0.7961922926809999,3.3473903032948
"O=C(c1cc(=O)c2ccccc2o1)N1CCCc2cc(Cl)ccc21
",4.0394,0.6476744292809999,2.1653946768997177
"CCn1cc(/C=C/c2cc(C(=O)[O-])ncn2)cn1
",0.2269,0.7857407431919999,3.254896873955716
"CC(=O)N1CCN([C@H](C)C(=O)N2CCc3sccc3C2)CC1
",1.1854,0.831814191816,2.7657351129696384
"COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2c1
",2.7460000000000004,0.7256655844069999,2.0417308849149443
"C[C@H](NC(=O)C[NH2+]C(C)(C)C)c1ccc(Cl)cc1
",1.8791,0.866865916176,3.3056261892189664
"C[C@H]1CN(CC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)C[C@H](C)O1
",0.8785,0.841654164976,2.737523623218093
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](Cc1cccc(OC)c1O)CC2
",0.1036,0.829066181321,5.267808131493198
"CC(C)c1ccc(CN(C(=O)c2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc1
",3.7786,0.7587145309000001,2.6098210327573788
"COc1ccc(NC(=O)N[C@@H]2C[C@@H]2C)cc1OCC(F)(F)F
",3.1662,0.8641380121690001,2.8555806877112437
"COCCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1
",3.5697,0.7721516432209999,1.7910789578361699
"CC(C)Oc1cc(NC[C@H]2CN(C)CCO2)c(N)cc1F
",1.9376,0.818104618308,3.0043886011658514
"CCOc1ccccc1N1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)CC1
",3.3909,0.877220002598,2.325915637951381
"C=CCNC(=O)CNc1cc(Cl)c(Cl)cc1Cl
",3.3609,0.6332481695300001,2.2106150768238333
"COCCOC[C@@H]1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1
",3.157,0.760733168214,3.1503624642179524
"C[C@H]1Cc2ccccc2N1CCNC(=O)[C@@H]1CCO[C@@H]1C
",1.9788,0.925807513397,3.4389828391939634
"O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(OC[C@H]4CCCO4)cc3[C@@H]3C=CC[C@H]32)c1
",4.9791,0.422764223065,3.649117868701415
"CCCNC(=O)c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21
",5.3063,0.695106487412,3.325052862071609
"Cc1ccc(C(=O)NNC(=O)C2C[C@H](C)O[C@@H](C)C2)c(O)c1
",1.66522,0.731240032767,3.112788171413982
"Cc1ccc(-c2ncco2)cc1NC(=O)CS[C@H]1CCS(=O)(=O)C1
",2.50882,0.873352942316,3.0782630242306435
"Cn1cccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)c1=O
",1.2045,0.931922067626,2.341100815157457
"COc1ccc(CNC(=O)N[C@H](C)[C@@H]2CCCO2)cc1F
",2.201,0.8780210765979999,2.850704340787166
"CCO/C=C1/C(=O)N(c2ccccc2OC)C(=O)c2ccccc21
",3.2596,0.484157386936,2.2371857451664887
"O=C1CSC(=O)N1Cc1cnc(Cl)s1
",1.9919,0.8074762745819999,2.818750408177346
"C[C@@H](CO)NC(=O)CSc1ncnc2nc[nH]c12
",-0.058,0.533287440272,3.048679582884123
"C[C@H]([NH2+]Cc1ccc(F)c(CO)c1)c1ccc(-c2cccs2)cc1
",3.8711,0.6783628526559999,3.4172288514980043
"O=C(c1cccc(NCc2ncc(-c3cccc(Cl)c3)o2)c1)N1CCC(CO)CC1
",4.4516,0.583202724826,2.3279085154968118
"[S-]c1nnc(CCN2CCOCC2)o1
",-0.1499,0.67296968462,3.1933826494820075
"CCn1/c(=N/C(=O)c2ccc(C)[nH]c2=O)[nH]c2ccccc21
",1.72712,0.760402343767,2.8917985432909763
"CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1
",3.1651,0.6867748763279999,2.8635632072290735
"CCN(CC)c1ccc([C@@H]2C(C(=O)N3CCN(C)CC3)=C(C)Nc3ncnn32)cc1
",2.1872,0.818960890852,3.3098893208521187
"C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)C[C@@H](C)O1
",0.9606,0.889177880654,3.611825857424603
"CC(C)[C@@H](C)CC(=O)N[C@H](C)c1cc(F)ccc1N1CCC(O)CC1
",3.6462,0.801687368354,3.0921082675984373
"CC(C)NC(=O)CCn1ccc(C(=O)[O-])n1
",-0.8387,0.739418859453,2.7637062571014632
"CN1/C(=C\C(=O)COC(=O)c2cccc(O)c2)C(C)(C)c2ccccc21
",3.4296,0.661217961567,2.3911967971559687
"O=C(NCc1cccs1)NCC1(O)CCCC1
",1.8524,0.772707531594,2.346272861275408
"C[C@@H]1CCc2c(sc3ncnc(OCC(=O)NCc4ccco4)c23)C1
",3.1043,0.7494888458779999,2.9356523049885213
"COc1cccc(COC(=O)c2cc(C)nc3c2c(C)nn3C)c1
",2.95074,0.6836070589659999,2.110592390671993
"CCN1C(=O)/C(=C/c2ccc(O[C@H](C)c3ccccc3)c(OC)c2)SC1=S
",5.0563,0.481198934155,2.6483029193970555
"CCc1nn(C)c(NC[C@@H]2CCCO[C@H]2c2ccc(C)cc2)c1[N+](=O)[O-]
",3.77892,0.60886595845,3.4060732499501065
"O=C(C1CCOCC1)N(CC1CC1)c1ccccc1
",2.8562,0.825676823455,2.1585510414266142
"COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Cl
",5.4148,0.365562561696,1.977255045283972
"CC(C)CCSc1nnc2c(S(=O)(=O)N3CCOCC3)cccn12
",1.8884,0.727398118275,2.5611918537637752
"CO[C@@]1(C[NH3+])CSCC(C)(C)C1
",0.7766,0.7098836668880001,4.961823959250274
"CC(=O)NCCN1N[C@]1(C)CNC(C)=O
",-1.205,0.529056157642,3.69845580510789
"Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(O)cc1
",3.1627,0.568226904445,1.921620891854952
"C[C@@H](c1ccco1)N(C(=O)NC1CCN(c2cccc[nH+]2)CC1)C1CC1
",2.9977,0.887481980627,3.9112851757676346
"Cc1coc(-c2ccc(C)c(NC(=O)C(=O)NCC(C)(C)c3ccncc3)c2)n1
",3.38594,0.63624048938,2.617153810410114
"C[C@H]1CC[C@@H](C)N(C(=O)Cn2ncc(=O)c3ccccc32)C1
",2.0435,0.856474338193,3.0512664344412777
"CCCC1CC[NH+]([C@H]2CC[C@@](N)(C(N)=O)C2)CC1
",-0.1833,0.671957826458,5.058083009449908
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](c2cccs2)C(C)(C)C)c(C)o1
",3.07482,0.836288347518,3.2022793845247612
"Cc1cccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)o3)c2C)c1
",4.82256,0.3238749136,2.377070482225582
"COc1ccc2c(c1)OC[C@@H](N[C@@H](C)c1ccc(N3CCOCC3)cc1)C2
",3.1861,0.865215703223,3.0142833369221105
"O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc2c(c1)ncn2-c1ccccc1
",3.2722,0.443046792291,2.4102337554892252
"O=C(Nc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccco2)c1)c1cccs1
",3.8367,0.648854305576,2.5869877726603647
"CNc1ccc2nc(C3(C)CC[NH2+]CC3)[nH]c2n1
",0.6145,0.7405740397030001,4.2131814023232765
"Cc1nccn1-c1cncc(N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)n1
",2.47472,0.750090122254,3.2174248680753266
"Cc1ccc(CNC(=O)C(=O)Nc2cc(F)ccc2F)c(N(C)C)c1
",2.59412,0.833811346547,2.1682247655884077
"COc1cccc(NC(=O)c2ccc3ccccc3n2)c1
",3.4957,0.7795977730239999,1.644524831024853
"Cc1nc(NC(=O)C2CCC2)ccc1Br
",2.89112,0.8892408049539999,2.0782269274343097
"O=C(NCCc1cccc2cccnc12)N1CCC(C[NH+]2CCCCCC2)CC1
",2.6578,0.8147469905949999,3.2666518624872367
"C[NH+](C)[C@@H](CNC(=O)Nc1nc(C2CC2)cs1)c1ccco1
",1.6208,0.763519654685,3.8769715893964376
"Cc1cc(N[C@H](c2ccccc2)c2ccco2)n2nc(C)cc2n1
",4.14064,0.590646930044,2.929774776008278
"CCCc1cc(NC(=O)NCCNC(=O)C(C)(C)C)n(C)n1
",1.6564,0.704083621866,2.4839674249833674
"N#CCSc1cccc(C(=O)OCc2nc(C3CC3)cs2)c1
",3.99318,0.570903554055,2.6271299505933503
"Cc1cccc(N2C[C@H](C(=O)Nc3cc(C#N)ccc3Cl)CC2=O)c1C
",3.82012,0.868045884479,2.603049868075328
"CC[C@H]1C(=O)NCCN1C(=O)Cc1ccc(Br)s1
",1.7901,0.924624556723,2.98247634306512
"CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C
",1.8487,0.8583868340109999,3.3119273433287963
"O=C(NCCOc1ccccc1)Nc1ccc2c(c1)OCO2
",2.6158,0.830392552036,1.7965387418021397
"CN1C(=O)C(=Cc2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)N(C)C1=S
",4.78,0.28406884691,2.453448000684624
"O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(N2CCOCC2)cc1
",3.6788,0.583688596111,2.2937949666185222
"CCC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+](C)[C@@H](C)C2CC2)C1
",-1.2957,0.644542338485,6.102133237292591
"CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)NC(=O)NC)C1=O
",0.8285,0.694566452436,2.8175002346978104
"CSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2
",3.6128,0.356997665951,3.126508705386174
"CCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C
",3.93682,0.764573310319,2.1872002802636814
"COc1ccc(CNC(=O)N(Cc2ccco2)C2CCC(C)CC2)cc1
",4.5787,0.787830224335,2.1749285663867357
"CCn1c(-c2ccccc2)nn(CC(=O)N[C@H](C)C2=CCCCC2)c1=O
",2.7368,0.80702021879,2.9706265312769897
"CCCn1cc(NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)cn1
",2.9501,0.777250258996,2.125380878743064
"CNC(=O)CN1CCN(C(=O)c2cc(F)ccc2O)CC1
",0.0351,0.848539721024,1.9648351323685096
"CC1(C)CCCC[C@]1(O)[C@@H]1NCCc2ccccc21
",3.2047,0.799264529159,3.4469809372389215
"CC[NH+]1CC[C@H](N(C)c2ccc3nnc(C)n3n2)[C@H](C)C1
",0.18212,0.897985494097,4.892889657968411
"COc1ccc(CC(=O)N/[NH+]=C2\Nc3cccc4cccc2c34)cc1OC
",1.3836,0.606251589179,2.959543713317311
"CN(C)c1ccc(/C=C2\N=C(/C=C\c3cccc([N+](=O)[O-])c3)OC2=O)cc1
",3.6704,0.340692468418,2.5895737351173747
"Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCCN(C)c1ccccc1
",4.73032,0.522410203152,2.4234897805239517
"CCC(CC)(C(=O)[O-])n1nnnc1C[C@@H](C)C(C)(C)C
",1.163,0.790835584427,4.01645851128121
"C[C@@H](Nc1nc2ccc(Br)cn2n1)c1nncn1C
",1.7934,0.8015001899959999,3.309921245213107
"COc1ccc(OCc2ncc(Cl)n2C)c(CO)c1
",2.1534,0.916057705497,2.301316287501296
"COc1ccccc1NC(=O)C[NH+]1CCC(c2nc3ccccc3[nH]2)CC1
",1.9725,0.650884471989,3.1404537125683034
"CCc1cc(C[C@H](O)c2ccc(Cl)cn2)n(C)n1
",2.307,0.924404334631,3.034410496911274
"CSc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
",3.7,0.806222339088,2.138310423861407
"COc1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2Cc2ccc(F)cc2)cc1
",2.8414,0.8201115833,2.7576966440934125
"C[C@H]1C[C@H]1NC(=O)C12CC3CC(CC(C(=O)N[C@H]4C[C@H]4C)(C3)C1)C2
",2.6222,0.829761531492,5.267990655607882
"CCCc1cc(NC(=O)N2CCC[C@H]2C[C@@H](O)c2cccs2)n(C)n1
",3.5541,0.8056710102060001,3.508906234585883
"CC(C)c1ccc(OC(=O)CSc2ccncc2)cc1
",3.9027,0.459110720704,2.0357157953914378
"Cn1cc(C(=O)NNC(=O)Cc2ccc(F)c(F)c2)c2ccccc21
",2.4602,0.717410234277,2.0959584889238947
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(F)cc1Cl
",1.9703,0.923044236959,2.8838027867985963
"CNc1nccnc1-c1ccc(Cl)c(OC)c1
",2.8473,0.902212007005,2.160017543379018
"COc1ccccc1CN(Cc1cccs1)C(=O)c1ccccc1OC
",4.6079,0.585081302866,1.9504990279251988
"Cc1ccc(C(=O)N2CCOC[C@H]2C)cc1NS(C)(=O)=O
",1.2274200000000002,0.921468182305,2.61289567920578
"Cc1ccc(C(=O)NO[C@@H]2CCCCO2)c(O)c1
",1.88862,0.80991212303,2.7803248317529032
"COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccccc1[N+](=O)[O-]
",2.4330000000000003,0.309140162663,3.3643318793694093
"C#CCNC(=O)c1cc(Cl)cc2cccnc12
",2.2512,0.825575064492,2.300397351071325
"CC[C@@H]1CN(C(=O)c2cccnc2OCCOC)CC[C@H]1c1ccccc1
",3.7627,0.677879434553,2.9867329062427608
"Fc1cccc(/C=N/N=c2\[nH]c3ccccc3s2)c1
",3.3033,0.539053413101,2.6642591083596834
"CCCC[NH+](Cc1ccco1)C[C@@H]1C=c2ccc(F)cc2=[NH+]C1=O
",-1.0590000000000002,0.715221259639,5.13076858811691
"Brc1cccn2nc(N[C@@H]3CCCc4ccccc43)nc12
",3.9813,0.7386254326739999,2.9479417285723724
"Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)no1
",2.64096,0.6980005454549999,2.3313102586944296
"O=C(c1cc(Br)ccc1Cl)N1CCC(C(=O)N2CCCCC2)CC1
",3.9672,0.710539369322,1.9546223967502008
"COC(=O)C1(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)CCCCC1
",2.7022,0.683018102728,2.995803795038457
"CCOc1ccc(NC(=O)N(C)Cc2cccc(OC)c2)cc1Cl
",4.4112,0.8047917558069999,1.850733148421705
"CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CCN(C(=O)Cc1cccc(C)c1)C2
",2.98592,0.797336039038,3.0010163705684807
"Cc1nnc2ccc(N3CCC[C@@H](C(=O)NC4CCCC4)C3)nn12
",1.70792,0.935448143363,2.8524736771071786
"Cc1ccc(CCCC(=O)N2CC[C@@H]2c2ccc(Cl)cc2)s1
",5.00622,0.72174621662,2.6291978566775445
"COc1ccc(NC(=O)c2cccc(C)c2)cc1N
",2.83812,0.824025466224,1.6141133847436748
"CCCCc1nc2ccccc2n1C[C@@H](O)CN1C[C@@H](C)O[C@H](C)C1
",2.849,0.832216835569,3.2435271504964
"Cc1c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)oc2ccc(F)cc12
",2.59882,0.712392071119,2.203667951002122
"CCc1cccc(OCCn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1
",1.7285,0.652944355348,2.361641871628148
"Cc1cc(C[NH+](C)CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)no1
",-0.3099,0.799335423769,4.306249646189271
"Cc1cccc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
",4.52414,0.531933008644,2.2013511344062517
"Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1CCOc1ccccc1
",3.02202,0.648840528469,2.2638499068640647
"Cc1cccnc1Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O
",4.1851400000000005,0.536414593206,2.322408928484334
"CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(C#N)c2)CC1
",3.95508,0.6314650106549999,2.1542597675060366
"CC(C)OC(=O)c1ccc(N)cc1S(N)(=O)=O
",0.4814,0.6168855568680001,2.165893504917479
"CN(C)c1cccc(C(=O)NNC(=O)NCc2cccc(F)c2)c1
",2.0359,0.754803189365,1.9874132861943803
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCCc1ccc2c(c1)CCO2
",0.7285,0.8684372065889999,4.338856366643215
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(N2CCCCC2)c1
",2.9202,0.809563455708,2.965242166712226
"O=S(=O)(/C=C/c1ccccc1)NCC1(c2ccc(F)cc2)CC1
",3.4476,0.862508035769,2.3448737374708752
"Cc1ccc(N[C@H](C)c2nc(C(C)C)no2)cc1Br
",4.43702,0.864469639342,2.87140467716577
"[NH3+]CCOCC(=O)NCCn1cc[nH+]c1
",-2.3231,0.528948700919,4.519068002524847
"CC[C@H](C)[NH+](C)CCNC(=O)NCc1cccc(C)c1
",1.10742,0.696207094677,3.770286483744537
"FC(F)C(F)(F)[C@H](Cl)c1ccc2c(c1)CCCC2
",4.7457,0.529289373799,3.210217711981917
"CC[NH+]([C@@H](C)COC)[C@H]1CCC[C@@](C#N)(NC)C1
",0.35048,0.7351501053820001,5.288366044240531
"O=C(O[C@H](c1ccccc1)c1ccncc1)C1=Cc2ccccc2OC1
",4.1902,0.640381137802,2.7831501428006025
"O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1CN1CCOCC1
",2.0815,0.855071889873,2.4850299851101845
"C[C@H](NC(=O)C=C1CCSCC1)c1ccco1
",2.9102,0.832757941478,3.4596186323517517
"Cn1c(CC[NH+]2CCN(c3cccc[nH+]3)CC2)nc2cc(NC(=O)NC3CCCCC3)ccc21
",1.7892,0.525196920324,3.993370477038401
"COC[C@@H](O)C[NH+]1CCC(NC(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1
",0.555,0.564025127053,5.569238540463834
"Cc1ncc([C@H](C)[NH2+]CCOc2cccc(F)c2)s1
",2.29402,0.826593131138,3.734277655469517
"Cc1nnnn1-c1ccc(F)c(NC(=O)c2ccc(Br)cc2O)c1
",2.83022,0.710392066517,2.277434411337893
"CN(C)C(=O)c1ccccc1NC(=O)c1coc(-c2ccccc2)n1
",3.2957,0.779927504113,1.9945892643456595
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@@H]1CC[NH+]1CCC[C@H]2CCC[C@@H]21
",-1.2941,0.699798462454,6.207001505578753
"O=C([C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCN(C2CCCCC2)CC1
",1.8432,0.7492207667919999,2.79057651885393
"CS(=O)(=O)Cc1ccc(F)cc1CNC(=O)N1CCC[C@@H]1CO
",1.0366,0.846925987236,2.8323725142228633
"CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1
",2.4564,0.770225639552,2.5731065831242006
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CC[C@@H](OCCC(C)C)C1
",3.36572,0.8288889880500001,2.6888255181295
"CC[C@H]1C[C@H](C)CC[C@@H]1[NH2+]Cc1ccc(C(=O)NCC(N)=O)cc1
",1.1799,0.7085302457989999,4.002987969938953
"CC[C@@H]1C(=O)NCC[NH+]1Cc1ccccc1N(C)C1CC[NH+](C)CC1
",-0.9068,0.677810978291,5.296048813134094
"CC(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c2cnn(C(C)C)c2n1
",2.0062,0.83574529207,2.7174182045024353
"C#CCN(C(=O)NCC(CC)CC)[C@@H]1CCS(=O)(=O)C1
",1.2545,0.7597306716969999,3.370744507336437
"CCOc1ccc2c(C(=O)Nc3ccnn3[C@H](C)c3ccc(Cl)cc3)cc(=O)oc2c1
",4.9032,0.414599773316,2.874034571724554
"CSCc1ccc(NC(=O)NCc2cccc(CN3CCOCC3)c2)cc1
",3.7035,0.74176279475,2.03206208647288
"COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1
",3.1886,0.332907514171,2.916190967161448
"C[C@H]1CN(C(=O)c2cncn2-c2ccc(F)cc2)CCO1
",1.8723,0.8531349571629999,2.7636505375053737
"O=C(NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Br)cc1
",4.5714,0.546804857459,1.9154964321792427
"CCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)N2CCC[C@H]12
",1.7896,0.512628354305,4.144289240143509
"Cc1ncc([C@@H](C)NC[C@@H](c2cccc(F)c2)N2CCOCC2)s1
",3.31472,0.85272820419,3.2343411633677435
"COc1cc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3cc(F)ccc3F)c2cc1OC
",3.5616,0.397353078731,2.4235708916747285
"COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.93,0.635731592453,1.7702803324143943
"C[C@H]1CCCCN1C(=O)C[NH+]1CCN(Cc2nc(-c3ccccc3)no2)CC1
",0.8381,0.840619499945,3.6755014223362434
"N#CCCN(CCC(F)(F)F)CC1CCOCC1
",2.58108,0.737688031301,2.699892964453454
"CCc1ccccc1-n1c(=S)[nH]c2cnccc21
",3.64549,0.690472413847,2.3516112839800805
"C[C@H](OC(=O)c1ccoc1)C(=O)Nc1sc2c(c1C#N)CCCCC2
",3.665680000000001,0.64702512117,2.945395477193511
"O=C(CC1(O)CCCCC1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
",2.6192,0.725420819059,2.7412057911522503
"CN(Cc1ccccc1Br)C(=O)Nc1ccc(F)cc1
",4.2521,0.8560543096529999,1.77783282835847
"CCc1ccc(NC(=O)CSC2=NC(=O)C[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C#N)cc1
",5.4798800000000005,0.6221220099229999,3.290130934877503
"Cc1ccccc1CC(=O)N1CCN([C@@H](C)c2nc(C3CC3)no2)CC1
",2.70332,0.822336758504,2.784846697597157
"O=C([O-])C1(Oc2cccc(F)c2)CCN(c2cc(NCCO)ncn2)CC1
",0.1878,0.7233653105679999,3.0273283594404194
"Cc1cc(C)n2nc(C(=O)NCCS(=O)(=O)C(C)(C)C)nc2n1
",0.68424,0.893453286659,2.7005566708300752
"COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(N3CCCCC3)nc(N)c21
",3.6222,0.7846721459489999,3.1361420903949497
"CCNC(=O)[C@]1(C)Sc2ccccc2N(C)C1=O
",1.6499,0.8332553651569999,2.869503426267631
"CCN(Cc1ccccn1)C(=O)N[C@@H](c1ccccc1)c1ccco1
",3.9957,0.714604520457,2.669671483070712
"CCc1ccc(Nc2nn[nH]c2C(=O)NCc2cc(F)cc(F)c2)cc1
",3.3189,0.620716391088,2.5309883252224954
"CC(C)[C@H](C)[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",1.649,0.823577927526,5.6876884573371775
"CCCN/C([O-])=C(\C#N)C(=O)Cn1c(=O)n(CC)c2ccccc21
",0.48708,0.461909705218,3.001364971822186
"Cc1ccoc1C(=O)NCCC[NH2+][C@H]1CCc2cc(Cl)ccc21
",2.61222,0.795947924581,3.744244242494592
"CSc1ccc(C(=O)NNC(=O)CCC2CCCCC2)cn1
",2.925,0.640319551576,2.2667145659779666
"CC(C)CCc1noc([C@@H](C[NH3+])CC(C)C)n1
",2.0298,0.796474475907,3.7345010908870067
"CCc1nn(CC(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)c2cc3occc3n12
",2.162,0.479285263239,2.658866424670185
"C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)[C@@H](C#N)C(=O)N2
",3.95148,0.56534718662,3.7471284300659735
"C[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccccc1Oc1ncccc1C#N
",3.3789800000000003,0.778503890844,3.0478963973514266
"COc1c(Cl)ccc2sc(N3CC[NH+](CCNC(=O)c4cc5ccccc5oc4=O)CC3)nc12
",2.1996,0.396505996972,3.4522474974465656
"CN(C(=O)[C@H]1CCCN1C(=O)Cc1cccs1)C1CCS(=O)CC1
",1.6511,0.8187790144789999,3.3517306712894674
"Cc1nc(Cl)c(Cc2nc3ccccc3s2)nc1C
",3.94734,0.6925084459209999,2.441620738396312
"Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
",3.20222,0.6408235394749999,2.794710845925005
"CCC(CC)([C@@H](O)Cc1ccc(C)cc1)[NH+](C)C
",1.60172,0.7943768952420001,3.7610694584497364
"NC(=O)N[C@@H](CC(=O)Nc1cc(Cl)ccc1F)c1cccs1
",3.2788,0.7662014058069999,2.5839361380682835
"CC(=O)NC1=NN(C(C)=O)[C@@](C)(CS(=O)(=O)c2ccc(Br)cc2)S1
",1.9414,0.7892343995829999,3.3135094326016863
"c1ccc(-c2nnn3c2nc(NCc2cccnc2)c2ccccc23)cc1
",3.9516,0.512206187231,2.2740422011542605
"Cn1cc(CC[NH+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)cn1
",-1.7466,0.7275227486920001,5.177161906843641
"Cn1ccc2cc(C(=O)Nc3cccnc3Oc3ccc4c(c3)OCO4)ccc21
",4.3466,0.539977381278,2.330902930570998
"CCn1ccc2ccc([N-]S(=O)(=O)CC3CCC3)cc21
",3.7963,0.8156111866660001,3.472008652534294
"O=C(NCCNc1ncccc1F)c1cccnc1
",1.4576,0.80660316279,2.04295579667137
"Cc1nn(C)cc1/C=C1/CCC/C(=C/c2cn(C)nc2C)C1=O
",2.99044,0.793184195583,2.9708053979738342
"Cc1nc(-c2ccc(S(=O)(=O)NCc3cccnc3)s2)cs1
",3.05352,0.7578814725220001,2.361099181362581
"COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2cccc(Cl)c2)CC3)cc1
",3.1474,0.5593814167719999,2.34648189495716
"CNC(=O)COC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21
",0.5103,0.810390172663,2.7227941700415994
"CC(C)COc1cccc(Nc2ccc3nnnn3n2)c1
",2.2977,0.775604988915,2.4177167604069485
"O=C(COc1ccc(Br)cc1)N[C@@H]1CCN(c2ccccc2Cl)C1=O
",3.403,0.785708462082,2.50151703732352
"CCCc1cc([O-])n2nc(C(=O)N3CCN(c4ccccc4)CC3)nc2n1
",1.1128,0.697038272738,2.7399135358025197
"CCNC(=O)C[NH2+][C@H]1CCN([C@@H](C)c2ccccc2)C1
",0.5214,0.81156354045,3.8309549416024673
"CCC(=O)c1ccc(OCCCBr)cc1
",3.4431,0.440343026019,1.8492408111116097
"CCCCC[C@H](C)NC(=O)C(=O)Nc1cc(C)cc(C)c1
",3.32694,0.612187726686,2.437566934266508
"CCn1ncc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c1C
",1.93302,0.605676490829,3.047428202558649
"CC(=O)N1CC[C@@H](c2nc(C)cc(C)n2)C1
",1.42924,0.724819631795,2.7422449029110467
"CCOC[C@H]1CC[NH+](Cc2cnc(C3CCCC3)s2)C1
",2.242,0.873168677141,4.584328536606927
"CN(C)C(=O)C1(CNC(=O)/C=C/c2cn(C)c3ccccc23)CCCC1
",2.9563,0.832533030792,2.6920906064288883
"CCOCC(=O)Oc1ccc(C2CCCCC2)cc1
",3.6762,0.5833275744290001,1.9479309015664743
"C[C@@H]1CN(C(=O)CSC[C@H](O)CO)CCO1
",-0.6799,0.704850413147,3.2776698630021297
"CC(C)CNC(=O)NC(=O)CN(C)Cc1nccn1C(F)F
",1.1918,0.80138721119,2.631832614031607
"COc1nc(Cl)ncc1C(F)(F)F
",2.1574,0.6716860458580001,2.5412234604160666
"O=C(CCCNC(=O)c1cccs1)NC1CCCCCCC1
",3.4872,0.7702903414910001,1.9722615783406037
"CC1(C)Cc2nc(N)sc2C(C)(C)[NH2+]1
",0.8585,0.68037102912,4.349383704195256
"CCSc1ccccc1C(=O)NCCN1CCN(c2nc3c(C)cccc3s2)CC1
",4.26872,0.533573635933,2.320132388175857
"Cc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(OC(C)C)cc2)cc1
",4.10232,0.677418737441,2.036585206719378
"[O-]/C(=N\c1nc(-c2ccccc2Cl)n[nH]1)c1ccc(Br)cc1Cl
",3.9796,0.505312795805,2.990460246346615
"CCCC[C@@H](CCc1ccc2c(c1)CCO2)[NH2+]C
",2.3061,0.78826997753,3.5610318105207415
"CC[C@@H](C(=O)N1CCN(C)CC1)N(c1ccc(OC)cc1)S(C)(=O)=O
",1.0138,0.7590688052150001,2.7023002346978124
"O=C(/C=C/c1cccs1)NCC1CCN(C(=O)c2cccnc2)CC1
",2.8249,0.8334470934199999,2.314627843131332
"CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cn(C)nc4C)CC3)noc2n1
",3.86572,0.6212420877839999,2.9445848761116853
"CC[C@@H]([NH2+][C@H](C)CCO)c1cc(C)ccc1OC
",1.78902,0.782480480529,3.939615342259956
"C[C@H]1CCC[C@@](NC(=O)N2CCO[C@H](C#N)C2)(C(=O)[O-])C1
",-0.38082,0.774469944725,4.318726154843831
"CC(C)Cc1cc(C(=O)N[C@@H](CO)C(N)=O)n(C)n1
",-0.8054,0.655650974203,2.9170541682900293
"O=C(Nc1ccc2scnc2c1)c1ccc2c(c1)CCCC2
",4.4274,0.728143415156,2.106537084997408
"O=C(NCCSCc1ccc(F)cc1)c1c(F)cccc1Cl
",4.2814,0.7619057405320001,1.973530553216534
"CC[C@]1(c2ccc(NC(=O)CCc3cnn(-c4ccccc4)c3)cc2)CCC(=O)NC1=O
",3.528,0.547998789003,2.9349445792015825
"COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2cc[nH]c2n1
",3.8426,0.74001546496,2.2908837798798007
"CSc1ccc(CN(C)C(=O)NC[C@H](c2ccccc2)[NH+](C)C)cc1
",2.4357,0.745986965404,3.3782725488542433
"C[S@](=O)Cc1cccc(C(=O)N2CCC[C@H]2c2cccc(Br)c2)c1
",4.3049,0.72789370178,2.9796215096199585
"Cc1nc([C@H](C)NC(=O)NCCOc2ncccc2Cl)cs1
",2.93912,0.785425924455,2.900330894607356
"Cc1nc(C[S@@](=O)CCCOc2ccc(F)cc2)sc1C
",3.61684,0.710615111115,2.953839781312416
"Cc1cc([C@@H](Br)Cc2ccccn2)sc1C
",4.43864,0.730248331657,2.9684177001138448
"COc1ccc(OC)c(NC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)c1
",5.05296,0.408793496226,2.5573366775731188
"CC[C@H]1CC[NH+](Cc2ccc(O[C@@H](C)C(=O)OC)cc2)C1
",1.4417,0.8148567875149999,4.257597611032294
"O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cc(Cl)ccc1O
",3.2787,0.394379746304,2.446181055393115
"Cc1cc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)n[nH]1
",3.73192,0.856536821168,3.2724441822719985
"CC(C)Oc1ccc([C@@]2(C(C)C)CCC[NH2+]2)cc1
",2.6823,0.8671493032340001,3.8883997276805036
"Cc1nsc(N2CCN([C@@H](C)c3nc(-c4ccccc4C)no3)CC2)n1
",3.08814,0.690073388153,3.00649256038302
"CC(C)NC(=O)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
",2.6552,0.6420225441130001,2.361985703398302
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)CCc2cnn(C)c2C)cc1
",1.90802,0.817341471212,2.9665881077277323
"Cc1cc(C)c(NC(=O)[C@H](C)S(=O)(=O)c2ccccc2C)c(C)c1
",3.72118,0.892361788336,2.5749728941401475
"CNC(=O)[C@H](C)CN(C)C(=O)CNC(=O)c1ccccc1C
",0.5653199999999999,0.821634510536,2.5885239509222817
"COc1ccccc1NCN1C(=O)c2ccc(F)cc2C1=O
",2.4999,0.8804203675900001,2.0163464341098347
"CC[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1c(C)nn(C)c1C
",3.40794,0.901106177075,3.251024280197166
"CNC(=O)CC1CCN(/C(=C/C#N)c2ccccc2)CC1
",2.39918,0.8635532591830001,2.4988174665860154
"Cc1nnc(SCC(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)s1
",4.16512,0.721364450078,2.7457294418799005
"COc1ccc(NC(=N)SCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
",3.27957,0.643484771763,3.2109790583549045
"CCOc1cc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccccc1Cl
",6.2642,0.400885912412,2.348736790078972
"CCCCCn1c(=O)oc(=O)c2cc(Cl)ccc21
",2.7983,0.795625820291,2.1149566567611444
"c1cnc(Nc2cccc(OC[C@H]3CCCO3)c2)nc1
",2.778,0.9005120320540001,2.507186558618489
"Cc1ccc(S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)nn1
",1.5681200000000002,0.826274308372,3.1129129991621776
"CN(CCO)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
",1.4797,0.659906201998,2.6727691265050453
"Cn1cc(-c2nn3c(-c4ccc(Br)cc4F)nnc3s2)cn1
",3.1549,0.529540135249,2.6125013791647778
"CCS[C@@H](C(=O)NCc1nc(-c2ccco2)n[nH]1)C(C)C
",2.4586,0.820147827261,3.290176939069912
"Cc1ccc(NC(=O)CS[C@@H]2N=NC(=O)[C@H]3C=C(c4ccc(C(C)C)cc4)NN23)cc1F
",4.43512,0.646564878,3.7972480950847007
"CC(C)OC(=O)N1CCC([NH2+][C@H]2CCCc3sccc32)CC1
",2.6983,0.92535020881,3.9184528017324896
"CCOC[C@@H]1CCCN(C(=O)NCCCn2cc(C)cn2)C1
",2.03972,0.7879354693389999,2.8745890654687525
"C/[NH+]=C(/NCCc1ncc(C)s1)NC[C@H]1CCC[NH+](C)C1
",-1.83568,0.405686648815,5.27899305004401
"CC(C)(C)c1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)N=C2[O-])cc1
",1.5484,0.458894433374,3.140394103138643
"N#Cc1ccccc1C[NH+]1CCC(NC(N)=O)CC1
",-0.22612,0.724058979225,3.712648943524517
"Cc1cccc(NC(=O)C[NH+]2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1C
",0.94694,0.783731277258,3.97859862463734
"C[C@@H]1CCC[C@@H](NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)[C@@H]1C
",2.5275,0.7228240891169999,3.374926345773116
"CCCCS[C@H](C)C(=O)Nc1cccc2cn[nH]c12
",3.4232,0.779058713243,2.795323809315672
"CC[C@@H](C)[NH+](C)Cc1ccc(/C(N)=N/O)cc1F
",0.7334,0.319239044053,4.27691024021914
"O=C(NCCc1ccc(Cl)cc1Cl)C1CCN(C(=O)NCc2ccco2)CC1
",3.8669,0.715928009339,2.1851581215857396
"CCC(CC)(CNc1c(C)c(C)nc2ncnn12)S(C)(=O)=O
",1.7564400000000002,0.876692558532,3.3728341785687643
"O=C(NC[C@H](O)c1ccccc1Cl)[C@H]1CCCC[NH+]1Cc1cccnc1
",1.5222,0.7246924222200001,4.2088270159177625
"CC[NH2+][C@@H](c1c(C)cc[nH+]c1N)[C@H]1CSCCS1
",0.8643200000000001,0.8761420970720001,5.787463860128642
"O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
",3.8498,0.3871703637740001,2.02534873153337
"C[C@H]1C[C@H](c2ccccc2F)N(C(=O)C(=O)Nc2cccnc2Cl)C1
",3.4223,0.6447031187300001,3.167769237217054
"COc1ccccc1N1CC[C@H](N2CCN(c3[nH+]ccn3C)CC2)C1=O
",0.7753,0.8257408305859999,3.6943399449984033
"C[C@H](Br)[C@H]1CCC[C@H](C(F)(F)F)C1
",4.1385,0.596885997475,3.801432769675598
"Cc1ccc(C(=O)NCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)s1
",1.15002,0.7214008064090001,3.222445489463661
"CS(=O)(=O)c1ccccc1NC(=O)N[C@@H]1CCCc2ccccc21
",3.2892,0.8816606503579999,2.478282707488564
"CCOc1ccc([C@H]2C(C(=O)OC)=C(C)Nc3nc(SCC)nn32)cc1
",3.2507,0.604161496367,3.1869974708150526
"CC[C@H]([NH2+]Cc1cccc2c1OCCCO2)c1cc(F)ccc1F
",3.3408,0.893351745963,3.639850925076601
"COCc1ccccc1C(=O)N1CCC1
",1.6789,0.757101587675,1.6862616902324878
"CCc1nc(-c2cccc(Br)c2)c(C)s1
",4.44342,0.758791179844,2.146501250672049
"Cc1nn(-c2ccccc2)c(O)c1/C=[NH+]/Cc1ccncc1
",0.98102,0.714957916916,3.1176392225713725
"Cc1c([O-])nc(CCNC(=O)c2cccs2)[nH]c1=O
",0.18592,0.854569052814,2.841705547298101
"C[C@@]1(C2CC2)NC(=O)N(CC(=O)OC/C=C/c2ccccc2)C1=O
",1.9635,0.643219071025,2.8553152090081158
"CN(c1ccc2nnc(-c3ccccc3F)n2n1)[C@@H]1CCC[NH+](C)C1
",1.0437,0.784124837453,4.162203742711561
"CC[NH+]1CCC(N(C)c2cccc(F)c2C(N)=S)CC1
",0.9633,0.8241353878030001,3.900768382804024
"CCC(C)(CC)NC(=O)c1ccc2c(c1)OCO2
",2.7238,0.887776180643,2.262775425991915
"CC[NH+](CC)C[C@H]1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)C1
",1.4242,0.818653424383,3.840280665788483
"c1ccc(-c2ccc(C[NH2+][C@H]3CCOC3)o2)cc1
",1.7989,0.8966702895909999,3.6188646507574265
"O=C1N[C@@H](c2cccc3c2OCCO3)Nc2ccccc21
",2.3119,0.843660641951,2.8962129444532643
"CCC[C@H]1Nc2ccc(I)cc2NC1=O
",2.8239,0.8184154405419999,3.0444230029100883
"CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1
",3.16532,0.834997214699,1.9338236672046047
"CCCCn1c(C)c(CC(=O)N2CCC[C@H](O)C2)c2c1CCCC2=O
",2.64142,0.8883458124420001,3.0636998016014965
"Cc1nsc(N)c1-c1nc([C@@H]2C[C@@H]2C)no1
",2.20712,0.866880864257,3.850692939925208
"CC(C)NC(=O)c1cc([C@H]2CN(Cc3cnc(N(C)C)nc3)CCO2)nc2ccccc12
",2.8025,0.634615742461,3.111643680601855
"CCC[C@@H]1CN(C(=O)c2ccc3nc(C)c(C)nc3c2)C[C@H]1NC(C)=O
",2.62344,0.912872601561,3.2045877652293475
"Cc1ccc(C(=O)Nc2nc(C[NH+]3CCC[C@@H](C)C3)cs2)cc1F
",2.65772,0.8889995181299999,4.021037572968373
"Cc1csc([C@H]2CCCCN2C(=O)[C@@H]2CCOc3ccccc32)n1
",4.07142,0.7955293837369999,3.1843242116238377
"C[C@H](C(=O)NC[C@@H](C)c1cccs1)c1ccsc1
",3.833,0.857482059667,3.2750005117123533
"OC[C@H]1CCC[NH+]1C[C@H]1CCCN1C[C@H](O)c1cccc(Cl)c1
",0.8774,0.731902570556,4.624472366390139
"COc1ccccc1[C@@H](C)NC(=O)CSc1c(Cl)cccc1Cl
",4.9715,0.699070107304,2.4609385169701152
"CCNC(=O)NC1CCC(OC(=O)c2ccc(Cl)cc2Cl)CC1
",3.7805,0.780297164298,2.1748332825892174
"O=c1cc(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)[nH+]c2sccn12
",2.1963,0.471457843409,3.2077437879829467
"Cc1cn2c(=O)c(S(=O)(=O)NC3CCCCC3)c(C)nc2s1
",1.98384,0.930448960628,2.681814151638207
"Cn1c(=O)c2c(nc(N3CCCC3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O
",1.1272,0.6339098583789999,2.8635743564048024
"CCOc1ccc2sc(NC(=O)CSc3nnc(-c4ccccc4)n3C)nc2c1
",4.2213,0.4287386321280001,2.188284152290457
"C[C@@H](C(=O)N1CCc2ccccc2C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2
",2.5241,0.763055188171,3.883224844933825
"Cc1ccc(N(Cc2ccccc2)C(=O)[C@H](C)S(C)(=O)=O)cc1
",2.96132,0.838178597782,2.4820428438931934
"COc1ccc(C[C@@H](C)OC(=O)c2cccn2C)cc1
",2.8217,0.7812061846580001,2.518782053123981
"C[C@H]1CC[NH+](CC(=O)Nc2sccc2C#N)[C@H](C)C1
",1.26158,0.8845926007029999,4.726777872010548
"CCN(CC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1Cl
",3.7293,0.8102263948909999,2.9781581448933654
"Cn1cc([C@H]2CCCN2C(=O)c2cccc3c2OCO3)cn1
",2.1261,0.855353605464,2.8955386877214995
"C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cccc2C(=O)[O-])C1
",0.3561,0.808071979113,3.5249310358582515
"C[C@H](Sc1ncnc2ccccc12)C(=O)NCc1ccccc1
",3.4268,0.565331171846,2.3251627061205173
"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H]1CCn2cc[nH+]c2C1
",0.2959,0.756379389003,4.553493241309363
"CCNC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C
",0.47112,0.7676346326569999,3.2250056305562733
"Cc1c(NCc2ccc(-c3ccc(Cl)cc3)o2)cccc1C(=O)[O-]
",3.88402,0.740151410635,2.380556559646127
"[NH3+]C[C@@H](Cc1cccc(Cl)c1)C[C@H]1COc2ccccc21
",3.3069,0.8878556835279999,3.5764513602583854
"N#Cc1ccncc1NC[C@@H](O)c1cc(Cl)cc(Cl)c1
",3.4055800000000005,0.8897698493100001,2.9299584267503573
"N#Cc1ccc(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)cc1
",2.25928,0.8631990081450001,2.4691731757676347
"COc1ccc(N[C@@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)cc1OC
",4.4393,0.760672774412,2.5558756847482744
"Cc1cccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)c1
",3.66752,0.6064078113220001,2.3991237839789026
"C[C@@H]1CN(Cc2ccccc2NC(=O)c2ccc(Cl)nc2)C[C@@H](C)O1
",3.5965,0.826156094051,2.854769073155764
"O[C@]1(C(F)(F)F)CC[NH+](Cc2ccc(Cl)cc2Br)C1
",2.1845,0.833776012972,4.61309013784224
"CC[C@@H](Cc1ccccc1)NC(=O)CNC(N)=O
",0.7922,0.7075375125360001,2.3557163430651187
"COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1
",2.8818,0.7868537227879999,1.7625268214609235
"C[C@H]1[NH2+]CCC[C@@H]1NC(=O)Cc1ccc2ccccc2c1
",1.6128,0.8907769659010001,3.598711889892685
"COC(=O)C1CCN(C(=O)C[C@H](C)c2ccccc2)CC1
",2.5918,0.798337134805,2.329392323685296
"Cc1ccc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)nn1
",4.4508199999999984,0.6180495693320001,2.14002158925576
"CC(C)n1cc(Br)cc1C(=O)N1CCOC(C)(C)C1
",3.0825,0.8254601419679999,2.7102706629815323
"FC(F)(F)c1ccnc(Oc2ccc3oc4ccccc4c3c2)n1
",5.1871,0.488288793384,2.3291144093411877
"Cc1c(N[C@@H]2c3ccccc3C[C@H]2O)nn2c(C(F)(F)F)nnc2c1C
",2.83014,0.727318974005,3.6395685344601176
"COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C)c1
",4.00792,0.866809619714,3.032520426414896
"COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCc5ccccc5F)C4)sc3n2)cc1
",4.1383,0.445748747269,2.887910943240554
"N#Cc1ccc(CN2CCN(Cc3ncccc3C(F)(F)F)CC2=O)cc1
",2.81648,0.820360058212,2.4581773788420715
"Cn1cnnc1Sc1ccc(C[NH+]2CCOc3ccc([C@](C)(O)C[NH+](C)C)cc3C2)o1
",-0.1112,0.485499091447,5.140315301046406
"O=C(Nc1cc([O-])nc2nc(C(F)(F)F)nn12)c1ccc(F)cc1
",1.6081,0.72151638443,2.8826929438501576
"Cc1nc(CNC(=O)C[C@@H](C)CCc2ccccc2)sc1C
",4.03514,0.807306196505,2.6142849889001614
"O=S(=O)(c1cccc2cccnc12)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
",4.674,0.384933521951,2.4393503231922478
"O=[N+]([O-])c1ccc(-c2nnc(CSc3nc(-c4ccc(F)cc4)cs3)o2)cc1
",5.1997,0.23389661369000006,2.3328793395344576
"CCOc1ccc(S(=O)(=O)NCCc2ccccn2)cc1
",2.0013,0.853647664128,1.8127497742783236
"O=C(N[C@@H]1C=C[C@H](CO)C1)N[C@@H](Cn1cncn1)c1ccccc1
",1.2556,0.704679183682,3.708971033740823
"O=C(CSc1ncc(-c2ccc(Br)cc2)o1)NC[C@H]1CCCO1
",3.4914,0.739631101631,2.773034118290438
"CCn1cc[nH+]c1N(C)C1CCC([NH2+]C)CC1
",0.2627,0.822151849041,4.842848312609787
"CC[NH2+]C[C@@H](C)c1c(C)nn(Cc2cccc(C)c2)c1C
",2.54346,0.8682637868709999,3.5411729512984795
"C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CC[C@H]1[NH3+]
",1.0573,0.811910196635,3.4794737410040684
"C[C@H](NC(=O)N(C)[C@@H](C)c1ccccn1)c1cccc(-n2cccn2)c1
",3.7309,0.741444041763,3.121737713254296
"Cc1cc(OCC(=O)NC(=S)Nc2ccc(Br)cc2)ccc1C(C)C
",4.77292,0.653048537321,2.0346137779826616
"O=C(NCCCN1CCOCC1)c1c([O-])n2c3c(cccc3c1=O)CCC2
",0.4734,0.789550998063,2.7772626482285543
"Cc1nc([S-])sc1CC(=O)NNC(=O)c1cccc(N(C)C)c1
",1.4270200000000002,0.65177180306,2.90245186088592
"CNC(=O)c1ccc(NC(=O)[C@H]2COc3ccc(F)cc3C2)cc1Cl
",3.0285,0.8718655792829999,2.5869529884146814
"COc1cccc(CCNC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)c1
",1.3132,0.635357467979,3.649805844100875
"CCOc1cccc(N2C(=O)C[C@H](N3CC[NH+](CC)CC3)C2=O)c1
",-0.0624,0.7907389627399999,3.7583474133709163
"CCCC1CCC(c2noc([C@H]3CC[C@@H](C[NH3+])O3)n2)CC1
",2.6055,0.902781355127,3.9947709062861283
"Fc1cccc(N2CCCC2)c1C[NH2+]CCc1cccnc1
",2.127,0.8321794454160001,2.98358655245303
"NNC(=O)NC12CC3CC(CC(C3)C1)C2
",1.1281,0.348528588417,3.8053377401922495
"COc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
",3.6651,0.53154528082,2.2710745969529484
"C[C@H]1CSC(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)=N1
",3.9399,0.866785016168,3.664554735492788
"CC[NH+]1CCC[C@H]1CNC(=O)CNC1=NS(=O)(=O)c2ccccc21
",-1.0915,0.661426802436,4.350726713239866
"COC(=O)c1cn(CC(=O)Nc2cccc(C(C)=O)c2)nn1
",0.906,0.659856557165,2.065599019229632
"O=C(NC(=S)NC1CCCC1)C12CC3CC(CC(C3)C1)C2
",3.1361,0.75985138668,3.649917094279521
"C[C@H](C(=O)N1CCSC[C@H]1c1ccccc1)c1ccsc1
",4.1683,0.8137217246430001,3.2510395065383357
"CC[C@H](NC(=O)NC1CCCC1)C(=O)N1CCOCC1
",0.8656,0.81636953824,2.5803071254201093
"C[C@@H]1CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1
",2.0512,0.613977668459,3.1196042720348567
"C[C@@H](NCCc1nc(-c2ccc(Cl)cc2)no1)c1cccs1
",4.3448,0.697952978776,2.613702389644576
"C[C@H]1C[C@H]([NH+]2CCN(C3CC3)CC2)CC(C)(C)C1
",1.5641,0.789714914985,4.782768855603754
"COc1ccc(N2CCN(C(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1
",2.81534,0.6794182671019999,2.7578972722593136
"CC(=O)Nc1nc(C(=O)NC2(C(N)=O)CCCCC2)cs1
",1.0195,0.780573237667,2.4878712066390647
"CNC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
",2.6486,0.645386408888,2.5138773338529763
"COC(OC)C(=O)Cc1ccc(Br)cc1
",2.1796,0.7736799975149999,2.335451317678213
"Cc1ccnc([C@H](NC(=O)c2ccc3ccn(C)c3c2)C2CC2)c1
",3.76282,0.7722434565340001,2.9125204902939927
"Cc1nc(C(C)C)sc1[C@H](C)N[C@@H](C)[C@@H]1COc2ccccc21
",4.79022,0.8179738884280001,3.7423117801971673
"O=C(N/N=C/c1ccc(C(=O)[O-])cc1)C(=O)Nc1cccc(Br)c1
",0.9014,0.466909036022,2.426704216159937
"COC(=O)c1cc(C#N)c(=O)n(Cc2ncc(-c3cccs3)o2)c1
",2.27138,0.676568331193,2.685501808514907
"O=C(COc1cccc(Br)c1)Nc1nnc([C@@H]2CCCO2)s1
",3.1696,0.8452844321680001,2.7571355627215013
"Cc1csc(C/C(N)=N\OCC(=O)Nc2ccc(C(C)C)cc2)n1
",3.0449200000000003,0.452768194827,2.432492735103681
"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Br
",4.81062,0.566070379344,1.7793569334979402
"C[NH+](Cc1ccc([N+](=O)[O-])c(O)c1)C[C@H]1CCOC1
",0.3516,0.609365733572,4.28879651537148
"Cc1nn(-c2ccc(C(=O)NO[C@@H]3CCCCO3)cc2)c(C)c1Br
",3.4396400000000003,0.790517331059,2.889083838710281
"CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1
",2.5467,0.855124635826,4.199370995458812
"O=C(C[NH+]1CCN(Cc2ccccc2F)CC1)Nc1ccccc1Cl
",1.8183,0.856826812085,3.0286800823304887
"C[C@@H](NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccc2c(c1)NC(=O)CO2
",0.4433,0.651280426802,4.206600894498877
"Cc1ccc(N2C(=O)c3cnc4c(c(-c5cccnc5)nn4C)c3C2=O)c(F)c1
",3.27842,0.484960539284,2.5920090115775114
"O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])[C@H](O)c1ccccc1
",1.6146,0.457229576498,3.256116993790497
"CC(C)OC(=O)[C@H](C)CNC(=O)NCC1(O)CCCCCC1
",1.9586,0.519290535742,2.964997197336885
"Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
",2.52972,0.859174506364,1.7348850261606683
"CCCN/C(NCc1ccc2cc(OC)ccc2c1)=[NH+]\C
",1.004,0.57565239492,2.7574866973552457
"Clc1ccc(/C=C/[n+]2ccccc2)cc1
",3.2554,0.6678752183950001,2.5876540978248954
"CCC[C@H](C)C(=O)[C@@H](C)CC
",3.0378,0.590949461975,3.0850577878870924
"COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(C)c2C)[NH+]2CCCC2)cc1
",1.7867400000000002,0.656838355181,3.612974746661972
"Cc1ncsc1C(=O)NNC(=O)NC[C@H]1CCC(C)(C)c2ccccc21
",3.2507200000000003,0.71170278116,3.1912309797718503
"CCc1ccc(CNC(=O)N[C@@H](c2ccc(OC)cc2)C2CCOCC2)s1
",4.2862,0.713458538564,2.832362168852056
"Cn1cc([C@@H](CNC(=O)N[C@@H]2CCC[C@@H]2CO)[NH+](C)C)cn1
",-0.9341,0.574426217239,4.4425877587984886
"COc1ccc(C(=O)N2CCC(OCc3ccccc3C)CC2)cc1
",3.82502,0.8052467114949999,1.8641608515612569
"C[C@@H]1CCN(S(=O)(=O)c2cccc(Br)c2)C[C@@H]1O
",1.8405,0.903899639672,2.9101283720872715
"COc1cccc(C(=O)N2CCC3(CC2)c2nc[nH]c2CC[NH+]3CC(C)C)c1
",1.6468,0.851017663998,4.427636186501381
"CCCCOc1ccc(C(=O)n2c([O-])c3ccccc3nc2=S)cc1
",3.70679,0.5022081912399999,2.5149998818971184
"CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@@H]12
",4.8586,0.401630175086,4.043792355492853
"c1coc(CN2CCO[C@@H](c3cccs3)C2)c1
",2.9146,0.8289386135160001,2.9101895622621767
"CN(C)C(=O)[C@H]1CN(Cc2cccc(O)c2)CCN1
",0.2542,0.840629349385,2.7991401131376343
"CSc1nc(C)c2c(n1)SCC2
",2.15512,0.393523951835,3.1670854528105528
"CCC([NH3+])(CC)C(=O)N1CCO[C@@H]2CCCC[C@@H]21
",0.9571,0.828177511072,4.057955932526832
"O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2
",5.2002,0.6126945022420001,3.1424896452507127
"O=Cc1ccc(-c2cc[nH]c(=O)c2)s1
",1.9159,0.7657944424869999,2.7042855856921393
"Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2S[C@H](C)C(=O)N(C)C)cc1
",5.072019999999998,0.59125741608,2.9109836071009396
"N#Cc1cccc(OCCCn2cnc3ccccc32)c1
",3.3770800000000003,0.658738209619,2.0140910149731117
"CCOCC(=O)NNC(=O)c1cc(C(C)C)nc2ccccc12
",2.1557,0.831455504647,2.1490837633584494
"Cc1ccccc1OC1CN(C(=O)COc2ccc(-n3cnnn3)cc2)C1
",1.63932,0.6660481353059999,2.2660963760392043
"Cc1cnc(Cl)nc1N1C[C@H](C)OC[C@@H]1C
",2.05202,0.7090081180750001,3.509602380484649
"Ic1cccc([C@H]2CCC[NH2+]2)c1
",1.6895,0.7565143139030001,4.437247709250274
"COc1cc(C[NH+](C)Cc2cc(C)on2)cc(Cl)c1OC
",1.86852,0.890275836725,3.7485023942692997
"O=C(NCC1(O)CCSCC1)c1ccc(Cl)cc1[N+](=O)[O-]
",2.2361,0.653696936478,2.6171393764003383
"O=C(c1csc(Nc2ncccn2)n1)N1CC[NH+](C2CCCCC2)CC1
",1.3501,0.855433769848,3.5852252936594646
"CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1CCCS(C)(=O)=O
",0.423,0.7524091890090001,3.2845604994367217
"CC(=O)Nc1cccc(NC(=O)N[C@H]2CCCC2(C)C)c1
",3.3452,0.783551913364,2.6545512006353484
"OCC1(C[NH2+][C@H]2CCOc3c(Cl)cccc32)COC1
",0.7359,0.8719030176129999,4.1656776554695165
"COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cc(C4CC4)n[nH]3)C2)cc1
",3.0308,0.829312993872,2.8072082360586954
"C[C@H](CCc1cccn1C)NC(=O)N[C@H]1CCC[C@@H]1CO
",1.8064,0.7538533754719999,3.481412734891487
"O=C(NCCc1ccc(Cl)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
",4.4388,0.7111121267380001,2.232310172364336
"CCO[C@H]1C[C@H]([O-])C12CC[NH+](Cc1ccc(-c3ccc(F)cc3C)o1)CC2
",2.09692,0.876850886744,5.133638482349238
"COc1ccccc1NC(=O)CCS(=O)(=O)c1nccs1
",1.9542,0.881672825641,2.2508313648911003
"COC(=O)[C@@](C)(COc1ccccc1)NC(=O)c1cnc2ccc(C)cn12
",2.38322,0.6770482682269999,2.952532069194626
"Cc1[nH+]ccn1CC[C@H]1CCCCN1C(=O)c1cccc(OC(F)F)c1
",3.29702,0.776008670551,3.6047223732728337
"CCOC[C@H]1CCN(C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)C1
",2.8114,0.789797495657,2.9420059558343037
"Cc1ocnc1CNC(=O)N1CC[C@@H](Oc2ccccc2Cl)C1
",2.99932,0.922626681775,3.041541445291794
"CNS(=O)(=O)CC(=O)N[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1
",2.2191,0.840994719216,2.492608602182104
"O=C(N[C@@H](c1ccccc1)c1ccccn1)c1ccc(-n2cncn2)cc1
",3.1817,0.588057721696,2.543372301988148
"C[C@@H](CC(=O)N(C)c1ccccc1S(C)(=O)=O)C(C)(C)C
",3.1252,0.8468889420919999,2.9328056657105015
"CC[C@@H](Nc1nc(-c2ccccc2)nc2c1CC[NH2+]C2)c1cc(C)ccn1
",3.02972,0.7257985116879999,3.711559704617167
"COCc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)OC(C)(C)C)o1
",3.1914,0.85270056631,3.275238984080917
"Cc1ccc(C[C@@H](C)NCc2cnc(-c3cccnc3)s2)c(C)c1
",4.54274,0.685767394435,2.7897010923006818
"CC[C@H](C)CN(C)C(=O)C(=O)Nc1cccc(N(C)C(C)=O)c1
",2.1123,0.848471283899,2.909829476932286
"Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)/N=c1/cccc[nH]1
",2.60162,0.7664413148639999,3.2846533922253123
"CCC([NH3+])(CC)C(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",1.7280000000000002,0.805014523214,5.3585063743932455
"C[NH+](Cc1ccccc1NC(=O)N[C@H]1CCCC[C@@H]1CO)C1CCCCC1
",2.7066,0.6157254962200001,4.070690091842419
"CN(C)C(=O)[C@@H]1C(=S)[NH+]=C(N)[C@@H](C#N)[C@H]1c1ccc(F)cc1
",-0.46772,0.750154242355,4.412634323015043
"CCn1nc(C)c(NC(=O)N[C@@](C)(CO)C2CCCCC2)c1C
",2.97264,0.7719064582790001,3.2032670197173694
"Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2
",1.98274,0.850097167298,4.3148120674185835
"O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3
",4.2048,0.605263271802,3.858377444051945
"O=C(CCn1nnc2ccccc2c1=O)NCCn1ccc2ccc(Cl)cc21
",2.6061,0.542195011406,2.3116468609019787
"CN1CCO[C@@H](CNc2ccc(Cl)c(F)c2)C1
",2.2216,0.902249906982,2.7234100373753005
"O=C(CCn1ccc(=O)[nH]c1=O)N1CCCC[C@@H]1CN1CCOCC1
",-0.36,0.8120578892579999,2.9135619994036936
"O=C(c1cccc(Cl)c1)[C@@H]1C[NH+]2CCN1CC2
",0.1054,0.775071187467,4.897107716594674
"COC(=O)NCCOC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl
",2.3427,0.669831735782,2.887075170058223
"c1ccc2c(c1)CCSC[C@@H]2[NH2+]CCCOC1CCOCC1
",2.1661,0.818068846918,3.9027313232110115
"COc1ccc([C@@H]2[C@@H](C(N)=O)CSC3=NC(=O)S[C@H]32)cc1
",2.261,0.924834871159,4.051268797472973
"CCOC(=O)c1nc2cnc(NC)nc2n(C)c1=O
",-0.0581,0.797487267579,2.566553381394341
"CN(C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1cccc(C#N)c1
",1.01868,0.810819498562,3.111117534185197
"N#CCOc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1
",2.95878,0.80670610374,2.492051405625004
"Cc1ccc([C@H](C[NH2+]C2CC2)Cc2ccc(F)cc2)cc1
",3.18622,0.826542284957,3.2520966913515283
"Cc1ccc2c(c1)C(=O)CC1(CC[NH+](CC(=O)Nc3cc(C)on3)CC1)O2
",1.31284,0.860535360254,4.0671603014886495
"CC[C@@H](C(=O)[O-])N(C)C(=O)N(C)C[C@@H]1CCC[NH+]1C
",-1.8244,0.6793907431689999,5.421632316132464
"CN1CC[C@@H](NC(=O)c2ccc(-c3ccc(F)cc3)cc2F)C1=O
",2.5923,0.937887438875,2.52259006549491
"CCCCCN(Cc1ccc(Cl)cc1)S(C)(=O)=O
",3.2918,0.71003563883,1.9031840288176607
"O=C(C[NH+]1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1
",3.1833,0.625558000022,4.107744124888722
"N#Cc1ccc(NC(=O)C(=O)NCc2ccc(Cn3ccnc3)cc2)cc1
",2.05798,0.6841980696109999,2.141713535802518
"COCCn1nc(C)c(NC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)c1C
",2.2660400000000003,0.92998896006,3.4743850944909047
"CC[NH+]1CCC[C@@H](n2c(CCl)nc3c(C)ccnc32)C1
",1.71822,0.8815913837620001,4.544920933505303
"O=S(=O)(c1ccc2c(c1)OCCO2)N1C[C@H](O)[C@H](O)C1
",-0.8161,0.775578424992,3.056490279948332
"Cc1ccc2c(c1)C(=O)N(CC(=O)/N=c1\sccn1C)C2=O
",1.1185200000000002,0.789797719927,2.529556396278812
"CC[NH2+][C@H](Cc1nc(C)cs1)[C@](C)(CC)N1CCOCC1
",1.44682,0.836788671798,4.385254797110503
"COc1cc(C(C)=O)ccc1OCC(=O)Nc1c(C)nn(C)c1C
",2.2656400000000003,0.822871971036,2.0144302004397225
"CC(C)n1cc(Br)cc1C(=O)N1CCN2C(=O)NC[C@@H]2C1
",1.6811,0.884882409566,3.2409214924125367
"CC[C@@H]1CCCN(C(=O)c2cccc(NC(C)=O)c2)C1
",2.9072,0.913253682592,2.2491356245525544
"COCC[NH2+]C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",1.9452,0.7485410790270001,6.2903489015403
"CCC[C@H]1CCCN(C(=O)C2CCN(c3ncccn3)CC2)CC1
",3.1218,0.839796066988,2.5958648858983864
"COc1cc(C[NH+]2CC[C@@]([NH3+])(C(=O)[O-])C2)cc2c1OCO2
",-3.0569,0.638120400538,5.095787782768912
"CC(C)C[C@H](C(=O)NCc1cc(=O)[nH]c2ccccc12)N1CCCCC1=O
",2.5715,0.819092324731,2.8597573728383523
"CCOC(=O)C1CC[NH+]([C@H](C)C(N)=O)CC1
",-1.2818,0.622529430399,4.322731331598639
"C[C@H](C(=O)N1CCC[C@H](COc2ccccc2)C1)c1cccs1
",4.1692,0.791731732314,2.9008881463285
"[NH3+]C[C@H](O)CN1CCN(c2ccccc2F)CC1
",-0.4495,0.794421135744,2.963026189218967
"Cn1cc(CN2CCO[C@H](c3cccc(O)c3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
",3.2744,0.518442263077,2.9251527931820114
"COc1ccc(C(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1
",3.4553,0.543307032986,2.0545859268199878
"C[C@H]1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)C[C@@H]1O
",3.1702,0.815582945942,3.4444820138216383
"Cc1nc2c(C(=O)Nc3cccc(F)c3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1
",4.1577199999999985,0.4706046524270001,2.9998112194271336
"C[C@@H](CNC(=O)Nc1cccc(Cl)c1)C[NH+]1CCCC1
",1.7763,0.7674416971979999,3.8531476112500673
"CC[NH+]1CCN(C[C@H](C)CNC(=O)[C@@H]2SCCc3sccc32)CC1
",1.0512,0.798873907705,4.758937149989818
"C[C@H]1CCN(C(=O)CSc2nncs2)[C@H]2CCCC[C@H]12
",3.0574,0.7956048118729999,3.5986747223760425
"CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCn1nnc2ccccc2c1=O
",3.1959,0.450872928137,2.6251527040668616
"COc1ccc(CCNC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
",3.03512,0.491956570573,2.0931472168987515
"CC(C)c1n[nH]c(=S)n1CCNC(=O)[C@@H](c1ccccc1)N1CCCC1
",3.01739,0.72454635032,2.913153766204225
"O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cc(-c2ccccc2F)no1
",2.244,0.925520081779,2.9279469859050278
"CC(C)CCC(=O)N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
",3.5861,0.821359418799,2.008196797155968
"Cc1oc(C(=O)NN)cc1CN1CCO[C@H](C#N)C1
",-0.0841,0.462802795617,3.43402022924794
"CC(=O)c1ccccc1NC(=O)C1CCN(C(=O)N(C)C)CC1
",2.2213,0.8714259007940001,1.9733002125342733
"CONC(=O)CCc1ccccc1Br
",2.0593,0.8430598423019999,2.072197745455453
"Cc1cc(OCC(=O)N/N=C/C(C)C)ccc1Br
",2.89432,0.665635234694,2.293710559429906
"CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2CC)ccc1C
",3.10792,0.832985100097,1.9103992375564527
"CCOc1ccccc1CNC(=O)c1cnn(-c2ccc(Br)cc2)c1C
",4.27192,0.628853477161,1.99595610069027
"CC(=O)N1CCc2nnc(C3CC[NH+](Cc4cccc(C)c4)CC3)n2CC1
",0.95362,0.8906385543619999,3.5058383878735238
"CCCC[C@H]1NC(=O)N(CN(C)Cc2ccc(Cl)cc2)C1=O
",2.8399,0.7794639935950001,2.724100072494513
"CN1C(=O)C2=NC([S-])=NC2=N[C@H]1O
",-1.5097,0.5078609448260001,5.1348913923567565
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
",2.6388,0.774715439138,4.925075186603534
"O=C(Oc1cc(F)ccc1[N+](=O)[O-])c1occc1Br
",3.3086,0.366565279291,2.502190067784872
"CC[C@@H](CCO)C[NH2+]C1CC(c2ccc(Cl)cc2)C1
",2.5580000000000003,0.790701006946,3.726328211831396
"CCN(C)[C@@H](C(=O)NCC1CCN(S(C)(=O)=O)CC1)c1ccccc1
",1.4672,0.800122535951,2.678674039537473
"O[C@H](C[NH2+]Cc1cccnc1)COc1ccccc1
",0.5849,0.779184635247,3.308139377081238
"COc1ccc(CN(C)Cc2cccnc2C)cc1C
",3.33904,0.8176510820399999,2.011951509677152
"C[C@H](CCl)CS(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21
",1.8345,0.74858764186,3.747678490907555
"[NH3+]Cc1ccc(C(=O)N2CCCC2)cc1
",0.6645,0.770988646978,2.3256697914336133
"O=C(NC[C@H](O)c1ccc(F)cc1)c1nn(-c2ccc(F)cc2)cc1[O-]
",1.6875,0.732077384814,2.986271864914105
"CCN1C(=O)C2(CCN(C(=O)Nc3cccnc3)CC2)Nc2ccccc21
",2.9267,0.8502452661929999,2.8706503345325274
"Cc1[nH+]cc2c(c1CNC(=O)C[C@@H]1CCc3ccccc31)CC[NH2+]C2
",1.1649200000000002,0.8751187372220001,4.43566684661128
"COC(=O)[C@@H]1CC[C@@H](c2ccc(OC)cc2)CN1
",1.7038,0.8349020842880001,2.8078910094499094
"O=C(C[C@@H]1CCS(=O)(=O)C1)NCc1cnn(Cc2ccccc2)c1
",1.3724,0.864906926631,2.7026990856117177
"Cc1cncc(NC(=O)C=C2CCSCC2)c1
",2.78192,0.813416100741,2.9656424060163804
"Cc1cccc(N2CCN(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC2)c1
",3.51522,0.777816354842,2.4193783454131648
"COc1cc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc(NC(C)=O)c1OC
",2.9481,0.828415973391,2.8059240402556918
"CCC[NH2+][C@H](C)[C@@H](CC)c1ncnc2c1CCCCC2
",2.6010000000000004,0.809348115011,4.330589759416234
"Cc1nn(C)c(Oc2cccnc2)c1CN1CCN(C[C@H]2CCCC[NH+]2C)CC1
",1.1006200000000002,0.798837390529,4.102694351133066
"OC[C@@H](O)/C=N/N=c1\nc(N2CCOCC2)nc(N2CCCC2)[nH]1
",-1.5188,0.466579631433,3.8738985122720138
"CC(=O)N1CC[NH+](CC(=O)Nc2cc(N)ccc2Cl)CC1
",-0.3923,0.6897548953579999,3.4837629838273942
"CC[NH+](CC(=O)NCC1CCC1)Cc1cc(Br)ccc1O
",1.4758,0.700103891088,3.8056058425451615
"COc1cccc(SCC(=O)Nc2ccc(N3CCCC3)c(C)c2)c1
",4.33462,0.749530503468,1.9377223900227956
"CNC(=O)c1ccc(N[C@H](C)COc2ccc(F)cc2F)c([N+](=O)[O-])c1
",3.112,0.573372673398,2.640336677392771
"COc1ccc(C)cc1CCNC(=O)c1c[nH]c2ccccc12
",3.4574199999999995,0.741989255487,1.886348863882924
"Cc1cccc2nc(C(=O)NCC(=O)[O-])cn12
",-0.8775799999999999,0.779964410407,2.8096800024624877
"C/C(=N/OCC(=O)N/N=C\c1ccc(N(C)C)cc1)c1cccs1
",2.705,0.617438876233,2.4621959261619644
"COC[C@H](C)NC(=O)N1CCCCC[C@H]1c1ccccc1
",3.3482,0.906498316156,2.6801276654286252
"COc1ccc(-n2c(N)c(C(=O)NCc3ccccc3OC)c3nc4ccccc4nc32)cc1
",4.1031,0.386028319363,2.267361469189108
"CC[C@]1(C(=O)NCc2ccc(C#N)cc2F)CCCN1C(=O)OC(C)(C)C
",3.4932800000000004,0.8536942439890001,3.1938128051493724
"COc1cccc(CC(=O)Nc2ccc(-c3nncn3C)cc2)c1
",2.6719,0.780822956656,1.9668930046589141
"Fc1ccccc1OCc1ncn(-c2ccccc2)n1
",2.9854,0.723330547938,2.0489111017799644
"C=CCN1C(=O)N[C@@H](c2ccsc2)C2=C1CN(Cc1ccncc1)C2=O
",2.6919,0.824129826452,3.283301175767634
"C[NH+]1CCC[C@H](N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)C1
",0.5388,0.8104761132439999,3.97685603383148
"Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)CC2
",2.50422,0.66789730241,3.051125423059412
"C[NH+]1CCC[C@H](N2CCN(C(=O)c3cccnc3OCC(F)F)CC2)C1
",0.1604,0.824214841796,4.102256840073423
"CC(=O)c1ccnc(Oc2cccc(Br)c2)c1
",3.839,0.7814854825740001,1.9775050433790184
"COCc1ccc(CNC(=O)C(=O)Nc2ccc3sccc3c2)cc1
",3.3026,0.678939651231,2.084305082330488
"CCn1nc(C)c(CN2CCN(CC[NH+]3[C@H](C)CC[C@H]3C)CC2)c1C
",1.09314,0.845451805778,4.146723962491778
"COc1ccc(CCCc2ccc(C(C)=O)cc2)cc1
",4.0731,0.7107838979359999,1.5145392771728154
"Cc1ccc(NC(=O)C(C)(C)c2cccc(Br)c2)cc1C(N)=O
",3.77272,0.828637950814,2.139733073221972
"COc1ccc(CC(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1C
",3.88822,0.7247490566789999,2.0911671625038366
"CCc1cnc(CCNC(=O)CSc2ccccc2F)s1
",3.2956,0.781019908528,2.3138005435090925
"COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)C1C(C)(C)C1(C)C)C2
",4.0564,0.565786635587,2.8273679252598303
"CC(C)c1nn(-c2ccccc2)c(Cl)c1C[NH2+]Cc1cccnc1
",3.3077,0.7342505772460001,3.085981298973296
"O=C(CSCC(F)(F)F)N[C@@H]1CCN(CC(F)(F)F)C1=O
",1.5613,0.781398380677,3.2877217962466334
"CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1c[nH]c3ccccc13)N2
",5.3429,0.535410461976,3.4110836129269835
"CC(C)C[C@@H](CNc1cnn(C)c(=O)c1Cl)N1CCOCC1
",1.5925,0.866732108075,3.1246170964541613
"Cc1ccc2[nH]c(CCc3ccc(NC(=O)C(C)C)cc3)nc2c1
",4.25102,0.7079652070300001,2.0275305415465787
"COc1ccc(OC)c(NC(=O)C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c1
",2.4869,0.814605842267,3.211426808971444
"C[C@@]1(CNS(=O)(=O)[C@@H]2CCC[NH2+]C2)CCCO1
",-0.7993,0.7296607698119999,4.9329960114523965
"CC(C)(C)c1noc(CCC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)n1
",2.2294,0.922281411475,3.8729173433839774
"CCCCNC(=O)C[NH+](C)[C@@H](C)c1ccccc1
",1.1786,0.707766415729,3.668854086372985
"COc1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1
",3.8952,0.8996136594349999,1.6871541264175267
"C=CC[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O
",2.1842,0.513273584659,3.644502816437901
"COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC
",3.3989,0.406075381391,3.8367513900946815
"CC(C)c1cccc(NC(=O)CN2CCO[C@@H](CO)C2)c1
",1.4416,0.870664751225,2.5028869781833407
"Cc1cc/c(=N/S(=O)(=O)c2ccc(CC(N)=S)cc2)[nH]c1
",1.4413200000000002,0.8426137429,2.9854995886019307
"CCn1c(C[C@@H]([NH2+]C)[C@@H]2CSCCS2)nc2ccccc21
",2.0091,0.918913705236,4.236536101746406
"Cc1cc(-c2cccc3c2O[C@H](C[NH3+])C3)nc(N(C)C)n1
",1.06342,0.928012352573,3.5677524279877737
"CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1c[nH]nc1-c1ccc(C)cc1
",2.09342,0.7947035170569999,4.684049411316048
"CC(=O)N1CCC([NH+]2CCC([C@@H](O)CCc3ccccc3)CC2)CC1
",1.2859,0.854255969188,3.8617869994036935
"Cc1ccc(N)cc1SCc1ccc(C(=O)[O-])s1
",2.29452,0.6892958860930001,2.8660772721457612
"CN(CC1CC[NH+](C)CC1)C(=O)NCc1cn(-c2ccccc2)nn1
",0.3334,0.84104787268,3.3694512361766424
"C=CCN[C@H]1CC[NH+](Cc2ccccc2)C1
",0.6194,0.7040882328679999,4.445428968789959
"CC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)[NH+]1CCSCC1
",1.6974,0.767472988329,4.142850098844559
"CS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1cccs1
",2.5875,0.851022425541,3.0276281585785068
"CN(C(=O)c1cccc2c1OCC(=O)N2)c1nccs1
",1.7506,0.920819069224,2.705891503893461
"C[C@H]1Cc2c(NC(=O)CSCc3ccccc3)nn(C)c2NC1=O
",2.4227,0.873316234972,3.194792662239694
"CCc1ccc(C(=O)NNC(=O)N[C@H](c2nccs2)C2CC2)cc1
",2.8008,0.7248626071619999,2.818006236900328
"Cc1ccc(-c2onc3ccc(C(=O)NCCO)cc23)cc1
",2.52532,0.774269563725,2.068527752791152
"CC[C@H](NC(=O)c1cc(C#N)cn1C)c1nccs1
",2.23438,0.931326790106,3.2017000550824823
"N#Cc1ccccc1N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
",2.60038,0.843254453097,2.0579204669458715
"O=C(C[NH+]1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1)N1CCCCC1
",1.9118,0.825853512202,3.3024400232951425
"O=C1O/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc21
",3.1715,0.481451275476,2.405910446050756
"CC(C)(O)c1cn(C2CCN(C(=O)[C@@H]3CCc4ccccc4O3)CC2)nn1
",2.0628,0.898520469285,3.161298163626512
"CC(=O)N(C)c1ccc(NC(=O)c2cccn2Cc2cccnc2)cc1
",3.1664,0.7591421935699999,2.225093106927277
"O=C(CCCOc1cccnc1)N1CCCSc2ccccc21
",3.7696,0.7605128547840001,2.2736870580417072
"Cc1ocnc1CNc1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1
",3.15192,0.7612417546100001,3.530057072921656
"Cc1ccc([N+](=O)[O-])cc1NC(=O)N[C@@H]1CCCC[C@@H]1CO
",2.57582,0.585634975415,2.8822201260167564
"C[C@@H](NC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C)c1nc(-c2ccccc2)cs1
",4.325,0.753992429873,3.2856127139194733
"CCNC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)cc1
",3.6732,0.73296032442,1.837541554353613
"Cc1ccc(N[C@@H](C)[C@@H]2CCC[NH+](C)C2)c(C)[nH+]1
",0.84264,0.8299623779970001,5.6581624909075545
"Cc1ccc([C@@H](C)NC(=O)N2CCC[NH+](CC(=O)N(C)C)CC2)cc1
",0.44442,0.848088493854,3.9679154483971777
"O=C([O-])COc1nc(NCc2ccc(F)cc2)nc2c1CCC2
",0.8452,0.863180243142,2.7260992135332742
"CO[C@@H](C)c1nc(CC[NH3+])cs1
",0.6349,0.765277529382,4.1650558211383855
"CC(=O)NCCNC(=O)c1ccc(OC(F)(F)F)cc1
",1.4511,0.814702457622,1.8623875902632336
"COc1cccc(C(=O)N2CCCN(C(C)=O)CC2)c1F
",1.5287,0.838728471446,1.9643839387345563
"CCn1/c(=N/C(=O)C2=CCCCO2)[nH]c2ccc(Br)cc21
",2.8734,0.898518310344,3.281473620432169
"Fc1cccc(NCc2cccnc2Cl)c1
",3.4862,0.807363982104,1.9091083415690682
"C[C@H](CNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)n1C)c1ccccc1
",4.0217,0.588988738318,2.8553415507107243
"C[C@@H](NC(=O)Nc1nncs1)c1ccncc1
",1.8158,0.875085488431,2.774855681017371
"CC(C)COc1ccc(CC(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
",3.0384,0.8408497845110001,2.7840639810647563
"COc1cc(C[C@@H](C#N)C(=O)Nc2ccccc2OC)ccc1O
",2.73038,0.847150310002,2.5284509150930745
"CN(C(=O)c1ccc(-n2ccnn2)cc1)[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",2.1528,0.870024953432,3.885828538588916
"Cc1cc(C)cc(OCCN(C)C(=O)c2cc(C(C)C)n(C)n2)c1
",3.31134,0.802276906216,2.510966058427888
"CCc1ccc(C[C@@H]([NH3+])[C@@H]2COc3ccccc3O2)nc1
",1.6369999999999998,0.936602514486,3.593967879804413
"O=C(c1ccco1)N1CCC(C(=O)N2CCC[C@H]2c2cccc(F)c2)CC1
",3.6346,0.807387672307,2.611691754650872
"Cn1nccc1CNC(=O)C(=O)Nc1ccc(CC[NH+](C)C)cc1
",-0.638,0.642927725522,3.0402768912460454
"Cn1cc(S(=O)(=O)/N=C(\[O-])c2ccsc2)cc1C(N)=O
",-0.3187,0.636385926439,3.314705538981181
"CN(Cc1ccc(Cl)nc1)C(=O)NCc1ccc(-n2cncn2)cc1
",2.6573,0.710310211883,2.3005339284843345
"C[C@H]1C[C@H]([NH3+])CN(Cc2c(F)cccc2Cl)C1
",1.9314,0.8675175357260001,3.6036685155440495
"CC(C)CCC(=O)Nc1ccccc1C[NH+]1CCC[C@H](C(N)=O)C1
",1.3415,0.712383840742,3.9495129798705135
"CN(C)CC[NH+]1CCC(CNC(=O)C(C)(C)c2ccccc2)CC1
",0.9369,0.791113442544,3.491820634070386
"COc1ccccc1[C@@H](CNC(=O)N1CC[C@@H]([N+]2=CCCC2)C1)[NH+](C)C
",0.5418,0.742130052107,4.589486154002736
"Cc1ccc(NC(=O)NCCn2cnc3cc(C(=O)N4CCCC4)ccc32)cc1F
",3.54152,0.660570984732,2.2388693815754
"C[C@@H]([NH3+])Cc1ccc(OCC(=O)N(C)C)cn1
",-0.2785,0.793311533584,3.318598749749881
"CSCC[C@H](C)N(C)C(=O)N[C@@H](C)c1ccc(N2CCCC2=O)cc1
",3.6574,0.782856512555,3.1595930403704227
"CC(=O)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1
",0.88918,0.824413994638,3.2749073214063635
"Cc1cc(OCC(=O)NNC2=NC(=O)[C@H](C)N=[NH+]2)ccc1Cl
",-0.5344800000000001,0.675643490275,3.8492771216748416
"CCC[C@H](CC)NS(=O)(=O)CCO
",0.4768,0.653679493907,2.959541010973433
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(CC#N)cc2)C1
",0.09658,0.8316305072750001,3.979074111051968
"CCc1ccsc1CNC(=O)c1occc1COc1cccc(C#N)c1
",4.28418,0.6491854285809999,2.6331014894636606
"C=CCOC(=O)C1=C(C)OC(=O)[C@]12C(C(=O)OC(C)C)=C(N)Nc1ccc(Br)cc12
",2.7943,0.37563562857,4.0792938497905835
"O=C(Cc1ccccc1)NCC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",2.3938,0.819569027879,2.3791048680753266
"O=C(c1ccc(OCC(F)F)nc1)N1CCC[C@@H](n2cccn2)C1
",2.3993,0.841428433516,3.0783171458123864
"Cc1cscc1C[NH2+]CC(=O)N(C)C1CC1
",0.7407199999999999,0.8220162418260001,3.858407915907773
"CS(=O)(=O)N1CCC[C@@H](C[NH2+]C[C@@H]2CCCC[C@@H]2CCl)C1
",1.2666,0.750602665575,4.379495394604653
"C=CCOc1ccc(C[NH+]2CCC(N(C)C(C)=O)CC2)cc1OC
",1.2856,0.773569566309,3.5425595548510973
"Cc1cccc(NC(=O)[C@H](C)Nc2cccc(F)c2C)c1C
",4.19006,0.8536769591240001,2.351787966567654
"COc1ccc(CN2CCOC3(CCCC3)C2)cc1OC
",2.8488,0.8471544933349999,2.656391079750016
"CC(C)Sc1ccc([C@H](C)[NH2+][C@@H](C)CS(C)(=O)=O)cc1
",2.2446,0.786872887237,4.024984702506907
"CNC(=O)COc1ccccc1C[NH+]1CCC[C@H]1c1cc(C)ccc1C
",2.34824,0.8380077557979999,3.921049979366561
"COc1cccc(CCCNC(=O)N[C@@H](C)C2CCOCC2)c1
",2.7421,0.755601534813,2.580682704033052
"Cc1nn(Cc2ccccc2Cl)c(Cl)c1C[NH+]1CC[C@@H](CO)C1
",1.94372,0.86592519967,4.187050859390409
"CN1C(=O)N=C([O-])[C@H]2[C@H]1[NH+]=C(N1CCCCC1)N2CCSc1nc2ccccc2[nH]1
",-0.588,0.658679818583,4.487832905320854
"C[C@H]1CN(C)[C@@H](C)[C@@H](/C=C(/C#N)C(N)=S)C1=O
",0.8777799999999999,0.454875624659,4.314012234168783
"CN(CCOc1ccc(Cl)cc1)C(=O)CN1CSCC1=O
",1.7101,0.803720718803,2.3587515734960562
"CNc1nc2ccccc2nc1N(C)C[C@@H]1CCC[NH2+]C1
",1.0811,0.89470751684,3.9085396295608583
"C[C@@H](c1ccc2c(c1)OCO2)N1CC[C@H]([NH3+])[C@H](C)C1
",1.4286,0.8868652302200002,3.8860448289529774
"CC(=O)c1ccc(CC(=O)N2CCC[C@@H](C)C2)cc1
",2.6902,0.779276689647,2.2120135529054146
"Cc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2sc(C)nc2C)c1
",1.58886,0.7140329542460001,4.057917891448172
"Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N[C@@H](C)c1ccncc1
",2.55632,0.887902513253,2.714309911491604
"C[C@H]1CCC[C@H](C)C1NC(=O)CCn1cnc2ccccc2c1=O
",2.7275,0.934273312038,3.023035310524936
"CCN(CCOC)c1nc(Cl)ncc1Br
",2.3652,0.7821808087909999,2.6987743946012905
"O=C(CCn1c(-c2ccccc2)cc2ccccc21)Nc1nccs1
",4.7936,0.5390968869389999,2.0904620469874526
"CCCCC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1
",4.31618,0.790372463492,2.8999636254743546
"CC(=O)N1CCCN(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1
",2.3207,0.775961500892,2.4494641048482766
"CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(F)cc1
",3.3188,0.906606722976,2.0920417221744394
"CCOC(=O)CCC[NH2+][C@H]1CCOC2(CCOCC2)C1
",0.6213,0.58489777092,4.557220080466228
"O=C(Nc1cccc2cccnc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
",3.9276,0.658205425445,2.5002026541644025
"CCCc1nc(C[NH2+]CC2CCC(C(=O)[O-])CC2)no1
",-0.3582,0.76290616165,3.86794332575581
"Cc1[nH+]cn(CC(=O)N2C[C@@H](C[NH+]3CCCC3)C[C@@H](CO)C2)c1C
",-0.94526,0.764558985457,5.3141787494389625
"CC(C)CCN1C(=O)CC[C@@]1(C)C(=O)NC1CCCCCCC1
",3.6427,0.817770043414,2.8934945265855014
"CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)Nc2cccc(-c3cn[nH]c3)c2)C1
",3.7086,0.7429148169259999,3.0856616667535057
"C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCCNCC1
",-0.3459,0.7324098697229999,4.799246907197149
"Cc1ccc(SCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1
",3.07602,0.561812496895,1.910726016659701
"COc1ccc(N(C(=O)c2ccc(C)nc2)C(C)C)cc1F
",3.59292,0.844841716517,2.1736179725713707
"C[C@@H](CNC(=O)CC[C@@H]1Cc2ccccc2NC1=O)N1CCOCC1
",1.4145,0.82640252354,3.141732588865405
"O=[N+]([O-])c1ccc2c(c1)=[NH+][C@H](SC[C@H]1N=C3C=CC(Cl)=CN3[C@H]1Br)[NH+]=2
",-1.5207,0.271862820802,5.781160519943854
"COC(C)(C)c1noc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1
",3.0993,0.869291289015,2.8741442832799606
"CS[C@H]1CC[C@@H](NC(=O)NCc2ccnc(OC(C)(C)C)c2)C1
",3.3422,0.8488867574660001,3.4187059814318275
"COC(=O)C[C@@H](NC(=O)c1cc(F)ccc1C)c1ccc(SC)cc1
",3.89022,0.605969392833,2.5223449425475053
"CCCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@]12C(=O)N(C)c1ccccc12
",-0.17600000000000002,0.818980717711,4.653304275963093
"CNC(=O)c1ccc(CNC(=O)c2nc(C3CC3)n3ccccc23)cc1
",2.5013,0.7429251901639999,2.2225540216881914
"C[C@H]1[C@@H](C)SCCN1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.5874,0.7941319214910001,5.0123656950903674
"CCN1CC[C@@H]([NH2+]C[C@@H]2CCCN(c3ncccn3)C2)[C@H](C)C1
",0.9867,0.891940516498,4.221881391276384
"CCN1c2ccccc2C2=C([C@H](c3ccc(Br)cc3)C(C#N)=C(N)O2)S1(=O)=O
",3.79528,0.7165268181640001,3.290337834516933
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)cc1Cl
",3.06072,0.8271548289759999,2.0347967310687918
"O=C(NCCc1ccc2c(c1)CCO2)[C@@H]1CC(=O)N(CC2CC2)C1
",1.5387,0.869682141335,2.7561592862806155
"CCCCn1nc(C(=O)Nc2ccc(C(C)=O)c(C)c2)ccc1=O
",2.80672,0.8219698391410001,2.106735601192815
"C[C@@H]1CCC[C@@H](N(C)C(=O)c2cccc(C[S@](C)=O)c2)C1
",3.2158,0.8431884089839999,3.3290937941011256
"CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
",3.4552,0.71733177113,1.9293171817713544
"CC[C@@H]([NH3+])Cc1ccc(Br)cc1N1C[C@@H](C)[C@H](C)C1
",3.1043,0.894045258896,4.1419719492685605
"Cc1ccc(/C=C/C(=O)N[C@H](C)[C@@H]2CCCO2)s1
",2.75342,0.8455262070199999,3.282034900852623
"c1ccc2c(c1)[nH+]c(N1CCOCC1)n2CCN1CCOCC1
",0.6242,0.844668949983,3.1913952913684813
"COc1ccc(-c2ccncc2Br)cc1
",3.5197,0.808416132516,1.7998604891080294
"COC(=O)[C@@]1(C)CCN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",1.3247,0.787554875134,3.9582109387613977
"CC1(C)C(C(=O)N2CCC[C@@H](Cl)C2)C1(C)C
",2.8984,0.6435445042600001,3.1258661804140324
"Cc1cccc(-n2ccnc2SCc2nc3ccsc3c(=O)[nH]2)c1C
",4.07944,0.530977005096,2.6506435438689504
"O=C([O-])CSc1nc(-c2cccc(F)c2)n[nH]1
",0.4528,0.81562782303,2.8971810049174795
"Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(Cl)cc2)c(C)c1
",5.50606,0.345013035819,2.4742762811301304
"CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
",1.3268,0.6197985518110001,3.1932892158503794
"C[C@H](C(=O)NC1(C(=O)[O-])CCCC1)c1cccs1
",1.0305,0.896854668146,3.5020366507574283
"NC(=O)c1cccc(CNC(=O)[C@H]2COc3ccc(F)cc3C2)c1
",1.7921,0.904079006573,2.5276666441401456
"C[C@H](Cc1ccsc1)NC(=O)NCC(=O)Nc1ccccc1
",2.617,0.763965503715,2.4344615929412807
"Cc1cccc(CC(=O)N2CCN(Cc3ccsc3)CC2)c1
",2.94342,0.85817891082,1.9688173475713704
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2s1
",3.2364,0.641245641404,2.952567919220588
"O=C(NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1)NC[C@H]1CCCO1
",1.6771,0.71908876677,4.232878742711558
"CCS[C@H]1CCC[C@H](NC(=O)CCc2cccc([N+](=O)[O-])c2)C1
",3.7079,0.591405134281,3.093911924479165
"C/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C
",3.2989,0.381719692791,4.904693288119827
"CN(CC(N)=O)C(=O)c1ccc(C[NH3+])cc1
",-1.0142,0.717388285395,2.647050800929726
"O=C(NCc1ccccc1CO)C(=O)Nc1cc(F)ccc1F
",1.712,0.756479376123,1.984364292204603
"Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NNC(=O)C[NH+](C)C
",0.08692000000000001,0.686530154313,3.068174762031976
"CC/C(=C\c1ccc(Cl)s1)C[NH2+]C(C)C
",3.1667,0.808052748169,3.8996276779033536
"O=C(Nc1nc(C2CC2)cs1)c1n[nH]c(C2CC2)n1
",2.2683,0.898007258404,2.8011950973706714
"CC[C@]12CN3C[C@](CC)(C[NH+](C1)[C@H]3c1cccc(OC)c1O)C2=O
",0.989,0.8762079441349999,5.89048865985509
"Cn1cncc1-c1nnc([C@H]2CC[NH+](C3CCCCC3)C2)o1
",1.175,0.936064430089,4.659217875555994
"CN(C)C(=O)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12
",2.5629,0.940945726371,3.3577272033406027
"N#C[C@@H]1COCCN1Cc1cc(O)ccc1[N+](=O)[O-]
",1.02478,0.654263631918,3.2345807517443115
"CCN(C(=O)NCc1nncn1CC)[C@H]1CCN(c2ccccc2)C1=O
",1.635,0.859999088753,3.1162674876179475
"CC[C@H]1CCCC[NH+]1CCCNC(=O)c1ccccc1C
",1.96232,0.7755900952399999,3.9989299731209327
"CC(C)N(C[C@@H]1CCCCO1)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21
",3.0576,0.8991497501639999,3.3269960504038667
"Cc1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1
",3.66012,0.642064902123,2.5434497815147634
"Cn1cc(C#N)cc1C(=O)OCC1CCC1
",1.85368,0.73217039494,2.572222950872808
"CC(C)n1nccc1NC(=O)N1CCC(c2c[nH]c3ccccc23)CC1
",4.3568,0.7053085754880001,2.4356017971559702
"Cc1c(C[NH2+]CCc2c[nH]c3ccc(Cl)cc23)cnn1C
",2.16932,0.699684731187,3.3004728512014
"CCCn1ccnc1C[C@@H]([NH2+]CC)[C@@]1(C)CCCO1
",1.3566,0.818347912929,4.526847603905589
"O=C(NC1CCCCC1)C1CCN(C(=O)c2cc3sccn3c2)CC1
",3.3019,0.8981724619149999,2.6360900138373378
"C[C@@H](CCS)CCOc1cccc2ccccc12
",4.5647,0.715830430283,2.53637382235506
"CC(=O)N(C)c1cccc(NC(=O)c2cccc(Oc3cnccn3)c2)c1
",3.5039,0.733830558467,2.22396732047938
"C[C@@H]1CCCCN1C(=O)[C@@H](C)n1nc(-c2ccccc2)ccc1=O
",2.8723,0.865036982744,2.8756328218371525
"OCC1([NH2+]Cc2ccc(OCc3ccccn3)cc2)CCOCC1
",1.2655,0.811901079752,3.1593110271752836
"C[C@H]([NH3+])CC(C)(C)Cc1nccs1
",1.7323,0.794055533301,4.133359524224888
"CS[C@H]1CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)C1
",1.7537,0.8320246553589999,3.223824328785877
"Cc1ccc(CNC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)cc1
",2.94062,0.668341055048,2.58204074569705
"CC[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1F)c1ccccc1
",3.6575,0.635359341661,2.437940920816269
"C[C@H]1CC(C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)C[C@H](C)O1
",1.192,0.868651178811,4.0532974687606576
"C[C@H]1C[C@@H]1C(=O)NCc1ccc(N2CCCCC2)cc1
",2.9491,0.905215983913,2.5210942128575287
"O=C(Cc1ccc[nH]1)Nc1cccc(C[NH+]2CCCCC2)c1
",1.7647,0.779638990736,3.516471759553621
"Cc1cc(N)cc(C)c1NC(=O)c1c(F)cccc1Cl
",3.93044,0.796340096763,2.0236542569299
"C=CC[C@H](C)[C@@H](C)[NH2+]Cc1ccc(F)c(CO)c1
",1.9821,0.719170249956,4.231110789669689
"COc1ccccc1C1(CNC(=O)C2(c3ccccc3OC)CCOCC2)CCOCC1
",3.6166,0.6956952400290001,2.663288293264424
"C[C@@H]1NC(=O)[C@@](C)(C2CC2)N(Cc2cccc(O)c2)C1=O
",1.4078,0.8924314525579999,3.3456050338496786
"Cc1cccc(C)c1NC(=O)CCCS(=O)(=O)c1ccc2ccccc2c1
",4.64924,0.645994547461,1.9924893221619069
"COc1ccc(C(=O)Nn2ccc3c(nnc4c(-c5ccccc5)c(C)nn43)c2=O)cc1
",2.8071200000000003,0.47098166499,2.5371406721618217
"CCOC(=O)[C@H](C)CNC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",2.8212,0.699919811071,2.910091119664622
"O=C(Cn1c(NCCCO)nc2ccccc21)c1cccc2ccccc12
",3.8667,0.375834855106,2.166506487641332
"Cc1n[nH]c(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1N
",2.0651200000000003,0.7686118359309999,4.496778599252426
"CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cccc(-c2nnn[n-]2)c1
",1.4446,0.771713955678,3.8148252139350687
"Cc1ccc(-c2csc(N3C(=O)C[C@H]4CS(=O)(=O)C[C@@H]43)n2)cc1C
",2.57684,0.821494159787,3.403269811098988
"N#C[C@@H]1C(=O)N=C2NC(N3CCCCC3)=NC([O-])=C2[C@@H]1c1c[nH]c2ccccc12
",1.3469799999999998,0.773650104482,4.151241603880319
"COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)c1
",3.5489,0.707908595573,2.9429191426474905
"COc1ccc2c(C(=O)NCc3nc4ccccc4n3Cc3ccccc3)cc(=O)oc2c1
",4.1296,0.386879097672,2.193528064628888
"COC(=O)N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1
",2.2058,0.856566328597,2.147942777111094
"C[C@H](CO)[C@H](C)[NH2+]Cc1cnn(-c2ccc(F)cc2)c1
",1.0917,0.841902515707,3.886151818409872
"C#CCN(C(=O)N[C@@H](C)C(C)(C)c1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.1846,0.8192144467970001,3.5904598513088453
"CC(C)(C)Sc1ccc2nn(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)n2n1
",3.2128,0.658780435466,2.663249454561514
"CNc1cc(C[NH+]2C[C@@H](C)CC[C@@H]2C)ccc1[N+](=O)[O-]
",1.8398,0.656786940955,4.5765764826847
"Cc1cc(Cn2c(CCl)nc3cnccc32)cc(C)c1F
",3.97434,0.6615937803149999,2.4982785617620262
"CCCCN1C(=O)/C(=C2/C[C@@H](c3cccc([N+](=O)[O-])c3)Sc3ccccc3N2)C(=O)NC1=S
",4.5413,0.2026056872,3.2991733967145014
"CC[NH+]1CC[C@H]2CC[C@@H](C1)N2Cc1c(C#N)c(C)nn1-c1ccccc1
",1.6939,0.920279221753,5.11736352245268
"COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(OC[C@H]2CCCO2)c(Br)c1
",4.176,0.481523117064,2.609174296205195
"COc1cc(C)c2c(c1OC)[C@H](Br)CC2(C)C
",4.1295199999999985,0.735326437454,3.2941327296829925
"C[C@H]1C[NH+]=C(N2CCN(C(=O)C(=O)NCc3ccc(F)cc3)CC2)S1
",-0.8420000000000001,0.7026005619419999,3.5732658997287214
"CC(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
",2.5932,0.908083978622,2.1191194636013915
"CCC[NH2+][C@H]1CC[NH+]([C@@H]2CCCCC2(C)C)[C@H](C)[C@@H]1C
",1.6104,0.788529809667,5.942507596621938
"Cc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1
",4.24742,0.332694046816,2.870848753357347
"O=C(Nc1ccc2[nH]ncc2c1)c1ccc([N+](=O)[O-])cc1F
",2.8625,0.568988815959,2.1331387418021404
"C/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C(F)(F)F)cc1
",3.1785,0.427827982098,2.251216820255401
"O=C(NCCC1=CCCCC1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
",2.6401,0.750536536414,2.891377333099925
"NC(=S)c1ccc(OCCn2cccnc2=O)cc1
",0.9565,0.834911945494,2.160723302498877
"O=C(Nc1cc(F)cc(N2CCCC2)c1)C1CCN(C(=O)c2ccoc2)CC1
",3.5098,0.85485226625,2.2994331856883043
"CCC[C@]1(C)CCCN(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)C1
",3.2127,0.877138997484,3.906506230172924
"O[C@@]1(C[NH2+]Cc2c(Cl)cccc2N2CCCC2)CCOC1
",1.155,0.868487803022,3.7675267670135715
"O=C(N[C@@H](CO)c1cc(F)c(F)c(F)c1)c1ccnc(OC2CCC2)c1
",2.8936,0.7652573245190001,2.9415671757676365
"COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@H]2O[C@H](C[NH3+])OC[C@@]32C)cc1
",1.8784,0.621557950107,4.585901724384781
"O=C(Nc1cccc(C2SCCCS2)c1)[C@@H]1C[C@@H]1c1ccco1
",4.8905,0.8194929146709999,3.3609266686490216
"CCC(CC)c1nnc(NC(=O)NC[C@@H](O)c2ccccc2F)s1
",3.4359,0.6974486951350001,2.900726460443247
"Cc1cc(CNC[C@@H](O)c2ccc(Cl)cc2)cc(C)c1F
",3.91914,0.848022165079,2.531931571988133
"COc1cccc(O[C@H](C)CNC(=O)N2CCN(Cc3ccon3)CC2)c1
",1.9779,0.802534142864,2.864566902579867
"CCOCCCNC(=O)C1CCN(C(=O)NC(C)C)CC1
",1.3592,0.704913048413,2.04317332865498
"CC(C)c1cccc2sc(N(Cc3ccco3)C(=O)[C@@H]3CCCCN3S(C)(=O)=O)nc12
",4.36,0.5216583207600001,3.0843680477313047
"CCC1(CNC(=O)NCCc2nnc3n2CCC3)CCC1
",1.6463,0.843841286512,2.6960605435090934
"CCc1nc(C)ncc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C(C)C
",1.01762,0.9180098151,5.2828210175013135
"O=C([O-])[C@H]1CC[C@@H](CN2CC(=O)N3CCCC[C@H]3C2=O)O1
",-1.4928,0.669697861328,4.0020234258953975
"CCN(C[C@H](C)C#N)C(=O)Nc1ccccc1C
",3.0085,0.8767303388750001,2.538410804603581
"C#CCn1/c(=N/C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(F)cc(F)c21
",3.1424,0.537209249303,3.2073125056229888
"Cc1oc(-c2ccco2)nc1C[NH+]1CCn2c(nnc2C(C)C)C1
",1.55662,0.7937562739390001,4.233808784608374
"CN(C)c1ccccc1C[NH+](C)CCN1CCCC1=O
",0.3897,0.831724209837,3.737720789387719
"C[S@@](=O)c1ccc(NC(=O)NC[C@@H]2CCCc3ccccc32)cc1F
",3.8047,0.844578304791,3.1687296365360464
"Cc1cc(C)cc(N2CC[C@@H](C(=O)NCc3ncn(C)n3)C2=O)c1
",1.10124,0.864173356667,3.1754630850127072
"C[C@H]1CN(C(=O)c2ccncc2)CC[C@@H]1[NH3+]
",0.1741,0.7519811084119999,3.5740179049601712
"O=C(Nc1c2ccccc2nc2ccccc12)C(F)F
",3.5916,0.706195755397,2.0323198439744328
"C[C@H](C(=O)NCCc1cccs1)S(=O)(=O)Cc1cccc(F)c1
",2.5494,0.8285491724699999,2.6811139977393466
"O=C(CC[C@@H]1CCCO1)NC1CCCCCC1
",2.7846,0.761482795557,2.4327656527599157
"CCc1cccc(OC(=O)NC)c1
",1.9672,0.757409782023,1.8060705192395956
"Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccncc4)[C@H]3c3ccccc3)sc2c1
",3.58492,0.454189073591,3.126741605982432
"C[C@H]1Cc2cc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)ccc2O1
",2.4282,0.739011565236,2.7441226035940094
"CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1
",4.6262,0.725159762238,2.8495385712189183
"COc1ccc(C2(NC(=O)CCC(C)C)CCCC2)cc1
",4.0169,0.8281189491859999,2.1949374926616354
"C/[NH+]=C(/NC[C@@H](c1ccccc1)N1CCOCC1)N[C@@H]1C[C@@H]1C
",-0.2861,0.534107052447,3.891199760966397
"COc1ccc(CCCC(=O)N2CCC[C@H](C)C2)cc1F
",3.4155,0.815402155968,2.367182936462351
"CN1C(=O)C[C@@H](NC(=O)C(=O)Nc2ccc(C#N)cc2)[C@@H]1c1ccc(Cl)cc1
",2.23838,0.778274716127,3.1649825364046813
"Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)cc1C
",2.39726,0.754304540035,2.889337408015697
"CC[C@H](C)[C@H](C[NH2+]C(C)C)C(C)C
",2.2765,0.656504978404,4.5053335152850025
"C[C@H]([NH2+]Cc1ccc(-n2cccn2)cc1)C(N)=O
",-0.1905,0.790590621858,3.598105827228016
"C[C@H](Nc1ccc2c(c1)OCO2)C(=O)NC(c1ccccc1)c1ccccc1
",4.1215,0.6554929583770001,2.4643243116420592
"C[NH+]1CCCN(c2ccc(C#N)c([N+](=O)[O-])c2)CC1
",0.19128,0.62432051682,4.070444322136184
"C[NH2+]C1CCC(NS(=O)(=O)c2cncc(Br)c2)CC1
",0.6268,0.852589018452,3.387144734525969
"Cc1nn(C)c(N(C)C2CC2)c1C[NH2+]C(C)C
",0.79892,0.8357182295640001,3.685432735686709
"CN1CCO[C@H]([C@H]([NH3+])Cc2ccc(C(C)(C)C)cc2)C1
",1.4677,0.917653318897,3.6529743159123687
"CC(C)CC[C@H]1CCC[C@@H]1NC(=O)C[NH+](C)C1CC1
",1.3846,0.7254737624750001,4.478324316132467
"COc1cccc(S(=O)(=O)Nc2ccc(-n3nnn(C)c3=O)cc2)c1
",0.7754,0.731143781698,2.1866705768359833
"CC[C@H](COC)NC(=O)N[C@H](C)c1cccc(-n2cccn2)c1
",2.6575,0.8218957657639999,3.0390811552483963
"CC(C)[C@H](CCN1C(=O)CCC1=O)c1ccco1
",2.5583,0.7519034992110001,2.961709881526657
"C=CCNc1oc(-c2ccccc2OC)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
",3.5521,0.556895459061,2.6333511347059915
"COc1ccc(S(=O)(=O)CCc2ccc(C)cc2)cc1
",3.02002,0.840696728072,1.653593267918911
"CCSc1nnc(NC(=O)Cc2csc(NC(=O)C3CCCC3)n2)s1
",3.4165,0.537664740516,2.3905185438689505
"CC(C)c1nc([C@H](C)NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cs1
",0.4367,0.763142707103,4.1400466123000825
"CCOc1cccc(CNC(=O)c2cc(-c3cccc4ccccc34)[nH]n2)c1
",4.5586,0.499137909299,2.1007452557320807
"COc1cc(CN(C)C(=O)Nc2cc(Cl)ccc2C)ccc1O
",4.02652,0.85524087935,1.9347024103364718
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCSCC4)[C@H]3C[C@@H]12
",3.3494,0.561017542414,4.331249895882656
"O=C1CSc2cc(C(=O)NCCc3ccc(OCc4ccccc4)cc3)ccc2N1
",4.2823,0.5763443844780001,2.139909522248681
"C[C@H](NC(=O)CN1CCc2ccccc21)c1ccc(Cl)cc1
",3.5799,0.9122346732,2.293837417117105
"Cc1ccc2c(N3c4ccccc4C[C@H]3C)cc(C)[nH+]c2n1
",3.74844,0.66322128843,3.763448406128093
"CC(C)Sc1ncccc1C(=O)N[C@@H](C)Cc1ccco1
",3.5361,0.8099845564589999,2.7628332624075918
"O=C(Nc1cccc(-c2nnco2)c1)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",3.5057,0.692562590793,2.293056143650535
"O=C(Cc1ccc([N+](=O)[O-])cc1)NC[C@H](c1cccs1)N1CCOCC1
",2.3885,0.59355762821,2.6681664065368658
"CCc1ccc(C(=O)NNC(=O)Cc2ccccc2F)cc1
",2.3918,0.85221890332,1.7344409750527632
"CCOC(=O)[C@@H]1CCCN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
",2.4018,0.521152728282,2.447261113123961
"COC[C@H](NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1ccc(F)c(F)c1
",2.5596,0.8400928711310001,3.0817868432061646
"COC(=O)[C@](C)(O)C(OC)(c1ccccc1)c1ccccc1
",2.5006,0.861060124229,2.872678382708891
"O=C(Nc1nnc(C(F)(F)F)s1)C1(c2cccc(Cl)c2)CCOCC1
",3.8972,0.8332543099590001,2.6551057416711483
"CCCCC(=O)C(C)(C)[NH+]1CCCCCC1
",1.9832,0.764425984737,3.868912111711969
"C[C@@H](C(=O)Nc1cccc(NC(=O)c2cn(C)nc2C(C)(C)C)c1)n1cccn1
",3.3661,0.680535922491,2.9242672232098155
"Cc1cccc(SC[C@H]2COc3ccccc32)c1N
",3.84552,0.6586658359049999,2.943604042415904
"COC(=O)C[C@@H](NC(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1
",3.3828,0.79764531295,2.1830141757130512
"Cc1nc2cc(NC(=O)C(=O)N3CCc4cc(F)ccc4C3)ccc2n1C
",2.54422,0.672032401578,2.3908868930121105
"C[C@H](c1ccc2ccccc2c1)N(C(=O)c1cn2cccnc2n1)C1CC1
",4.2483,0.527048452277,2.980645600804719
"Cc1nn(CN2CCN(C(=O)C(=O)NC(C)C)CC2)c(C)c1Br
",0.88874,0.795809412625,2.4709621054800373
"CC(C)CC(C)(C)CNC(=O)C(=O)Nc1ccc2c(c1)CCO2
",2.7485,0.816026573974,2.453530981765041
"CCOC(=O)CCNC(=O)[C@@H]1C=C[C@H]([NH3+])C1
",-0.7576,0.4999312461680001,3.9941013315335994
"COc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)cc1OC
",4.038,0.781557750071,2.853326718163986
"COC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1
",2.3548,0.668128907567,1.8057136204321704
"C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F
",-0.6642,0.709406876359,3.9347507782360536
"CNC(=O)c1cccc(NCC2(c3ccccc3F)CC2)n1
",2.724,0.887967344201,2.3726995358468064
"CC1(C)CCCN(c2cccc(F)c2C[NH3+])C1
",2.194,0.84208054017,2.99970815303532
"COc1ccc(-n2ccnc2-c2cnc(C3CCCCC3)nc2)cn1
",3.7806,0.704051254048,2.6120747289001365
"Cc1cccc(C(=O)N2CCCC[C@@H]2[C@H]2CCCC2=O)n1
",2.75392,0.835123393505,3.0307215115824717
"O=C(NCc1cccc(COCc2ccco2)c1)c1cccc(Cl)c1Cl
",5.2332,0.578833677508,2.1004547202328894
"Cc1noc2ncnc(N3CC[C@@H](NC(=O)c4ccccn4)[C@H](O)C3)c12
",0.69082,0.717833917623,3.348583842152424
"CC(C)CN(C1CCCC1)S(=O)(=O)N1CC[NH2+]CC1
",0.0108,0.797512911531,3.6525676663111635
"C[C@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(C#N)cc1
",3.46728,0.9167885594600002,2.4685586861706335
"Cc1nn(-c2ccccc2)c(C)c1COC(=O)[C@@H](C)NC(=O)C(C)(C)C
",3.08314,0.824604375734,2.7298760768665375
"CCN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
",1.82044,0.855400604156,2.5012463226705712
"O=C(CCc1cccs1)NCCc1ccc2c(c1)OCCO2
",2.8108,0.885245739329,2.0766549548198943
"COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1OC
",4.8592,0.198277366927,2.255001657572153
"COc1ccc([C@H](C)NC(=O)c2cn(-c3cc(-c4nc(C)no4)ccn3)cn2)cc1OC
",3.1339200000000003,0.465130485894,3.0461407220219723
"COc1ccc(CCCC(=O)N2CCc3nn(C)c(=O)cc3C2)cc1F
",1.8356,0.822619130045,2.439872482087475
"CSc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)c1
",4.06722,0.479657346158,2.7040651299594227
"CCCn1/c(=N/C(=O)c2ccnc(C(=O)OC)c2)[nH]c2ccccc21
",2.3021,0.740480386679,2.7454564366100107
"C[C@@H]([NH3+])[C@H]1CCCCN1c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
",2.8909,0.68191761534,3.672593942951997
"COc1cc(Cl)ccc1CNc1nc(C)nc2[nH]ccc12
",3.54042,0.7553264524969999,2.369762081970631
"CCO[C@H]1CCCN(C(=O)NCc2ccnc(OCc3ccccc3)c2)C1
",3.3711,0.797145322382,2.657252207051439
"COc1cccc(CNC(=O)N[C@@H](Cc2ccccc2)C2CC2)n1
",2.9107,0.815606334697,2.6374415605281065
"COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)NC(C)C
",3.278,0.582410146409,2.791094044084525
"CCC[C@H]1C[NH+](CCOC)C[C@@H]1NC(=O)c1ccc[nH]1
",0.0743,0.680175785597,4.745821532371855
"O=C(NCCc1cccc(O)c1)N[C@@H]1CCN(c2c(F)cccc2F)C1
",2.7910000000000004,0.762658117717,2.679475595726055
"O=S(=O)(CCCCl)N1CCOCC1
",0.2773,0.663821586124,2.296643596162673
"COC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
",3.0810000000000004,0.8704583443420001,1.7741226735680602
"CNC(=O)c1cc(Cl)ccc1NCc1ccc(F)cc1F
",3.5899,0.883332673956,1.9445099334295168
"COc1ccc(NC(=O)N2CC3CCN2CC3)cc1
",2.1697,0.8899607632350001,3.2135969745349584
"CCCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",3.0423,0.855064286231,2.3902508109791576
"Cc1[nH+]cn(C[C@H](C)[NH2+]Cc2nnc3n2CCCCC3)c1C
",0.38904,0.887106902902,4.764575878655567
"CCc1ccc(Cn2cc(N)nn2)s1
",1.5325,0.839681299149,2.799370585692138
"Cc1ccc2c(c1)cc(C(=O)N1CCC[C@@H]1c1ccc(C(=O)N3CCN(C)CC3)cn1)n2C
",3.24662,0.611060598206,2.9916876515056927
"Cn1cc(C[C@H]2CCN(c3nc4ccccn4c3[N+](=O)[O-])C2)cn1
",2.045,0.543713557474,3.2177439016652296
"COc1cc(Cl)ccc1C(=O)OC[C@H]1CCCCO1
",3.0745,0.787667953939,2.4071545785464394
"CC[NH2+][C@H]1c2cc(OC)ccc2CC[C@H]1SCC
",2.3875,0.885732468699,4.143238520762126
"CCOc1ccc(C(=O)N2CCC[C@@H]2Cn2nc(C)cc2C)cn1
",2.59844,0.844016981076,2.8199711690270237
"O=C(NC[C@H]1COc2ccccc2C1)C1CC[NH+](C2CCOCC2)CC1
",0.8278,0.8506262400300001,3.975776916027375
"CC(=O)NCc1cccnc1Oc1ccc(F)c(F)c1
",2.7882,0.929547050539,2.0268361250617666
"CC/[NH+]=C(/NC[C@@H]1CC=CCC1)N1CCC(OCC)CC1
",0.8897,0.45612329218,3.949388053268299
"Cc1csc([C@H](C)NC(=O)N(C)CCc2ccccn2)n1
",2.79162,0.918137169344,2.8351500811820376
"COC(C)(C)C[C@H](C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
",2.6138,0.607478311502,2.921604565757937
"CC(=O)N1CCc2cc(C(=O)OC[C@@H](C#N)Cc3ccccc3)ccc21
",3.13488,0.768077440415,2.8244560531065126
"C[C@H](c1nnc(-c2ccccc2)o1)[NH+]1CCC(OCc2ccc(F)cc2)CC1
",3.2008,0.7007654021709999,3.5917760940060357
"CCn1c(=O)n(CC(=O)NNC(=O)c2cccn2C)c2ccccc21
",0.6226,0.6945121310690001,2.332440906506312
"COc1ccc(C(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1
",2.4537,0.686816308398,2.019541339775511
"COc1ccccc1-n1c(SC[C@@H](C#N)CCC#N)nc2ccccc2c1=O
",3.92996,0.43320896142,2.9445642694281755
"COc1cccc([C@@H]2Nc3c(Br)cccc3[C@H]3C=CC[C@H]32)c1O
",4.9898,0.699588379376,3.476255705022341
"COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1[N+](=O)[O-]
",0.5545,0.332753515203,2.7437134702443053
"O=C(C[NH+]1CCC[C@H]1Cn1cccn1)Nc1ccc2[nH]c(=O)[nH]c2c1
",-0.2613,0.531891153425,4.319309116789537
"O=C(c1ccccc1F)N1CCN(C[C@H](O)c2c(F)cccc2F)CC1
",2.5953,0.904661604827,2.546324551953095
"CC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)c1
",3.0624,0.8251974513089999,2.5772479449984047
"Cc1cc(C)cc(C(=O)NCCCCC(N)=O)c1
",1.68884,0.7578986800859999,1.816874452679512
"Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCCCC2)O3)c1
",2.97242,0.7381836456399999,2.8013950222095847
"Cc1noc(-c2cc[nH+]c(N3CCO[C@H](c4ccccc4Cl)C3)c2)n1
",3.09042,0.711376257939,3.8214780162635464
"C[C@@H]([C@@H](C)N(C)C(=O)c1cc(Cl)c2ccccc2c1O)S(C)(=O)=O
",3.0924,0.886976439628,3.292545750085376
"CC(C)[C@@H]1OCC[C@H]1CNC(=O)Nc1ccc(C(N)=O)c(F)c1
",2.1072,0.777529124963,3.2828834882999587
"O=c1ccc2ccc(OCc3noc(-c4ccc(F)cc4)n3)cc2o1
",3.5611,0.516724672318,2.216128580749878
"Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)n2N)cc1
",3.30272,0.33730596708800004,2.1285303261008033
"Cc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
",5.15302,0.645910380774,1.5747373896715595
"[NH3+]CCc1ccc(CNC(=O)c2n[nH]c(C3CC3)n2)cc1
",0.3965,0.731949398309,2.9170290050475547
"CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc21
",2.5962,0.738746622212,2.242336216080325
"Cc1cccc(O[C@@H]2CCCC[C@H]2N[C@@H]2CC[NH+](C)C2)c1
",1.56162,0.887601128723,4.403905997179899
"C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(Br)cc1
",2.4537,0.651945862529,3.290675743301477
"COCc1cc([C@@H](C)N[C@@H](C)C(=O)N2CCc3ccccc32)ccc1OC
",3.47,0.795384474756,2.9443361606806318
"C[C@@H]([C@@H](C)C(=O)NN)[NH+]1CCC[C@@H]1CCCO
",-1.1793,0.28429659743200003,5.3105076580783885
"O=C(NCc1ccc(CN2CCOCC2)cc1)N1CCc2cc(F)ccc2C1
",2.9258,0.875294358682,2.1273146741185727
"O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)Nc1ccc2c(c1)OCO2
",3.7485,0.8265289541930001,2.2207801942353136
"COc1ccccc1-c1n[nH]c(NC(=O)c2cc(Cl)c3c(c2)OCO3)n1
",3.1147,0.720324787057,2.464416566386737
"COc1ccc(Nc2oc(-c3ccccc3OC)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",4.7064,0.373373640646,2.4870179470239058
"Cc1cc2occ(CC(=O)NCCC(=O)[O-])c2cc1C
",0.84834,0.8895937642839999,2.6601580331536745
"COc1cccc(C(=O)NNC(=O)c2ccc(Cl)cc2)c1
",2.4234,0.85581521669,1.5644915995716744
"O=S(=O)(Cc1ccon1)c1nccn1-c1cccc(F)c1
",1.9733,0.7401232829269999,2.750688235816785
"CC(C)(C)Oc1cc(C(=O)NCCNC(=O)C(C)(C)C)ccn1
",2.151,0.817256226494,2.389885296302962
"CCOC(=O)c1cn(CC)c2cc([O-])c(F)cc2c1=O
",1.4108,0.8040698077609999,2.7973798979555404
"COc1ccc(/C=C2\C(=O)N(C[C@@H]3CCCO3)C(=O)C(C#N)=C2C)cc1OC
",2.47508,0.573703608236,2.903307657002141
"COc1ccc(C=O)cc1C[NH+]1CCCCCC1
",1.4666,0.826103414674,3.5973577336842237
"O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cn3cccnc3n2)CC1
",2.2546,0.642858429276,2.4406165162679425
"Cc1ccccc1C(=O)O/N=C(/N)c1ccncc1
",1.86732,0.395374735588,2.112459199934774
"O=C([O-])c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
",1.6356,0.8895348005679999,4.209071215239032
"CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)NCc1ccccc1
",2.72,0.843960482615,2.9021969608822267
"CC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C
",3.0091,0.839344684566,2.4439084896044503
"CCn1ccnc(N(C)Cc2c(F)cccc2Cl)c1=O
",2.6921,0.8665214267460001,2.415926984202626
"[O-]c1nc(C[NH+](Cc2ccco2)C[C@@H]2CCCO2)nc2c1oc1ccccc12
",1.8067,0.553466156394,4.503880718482104
"CSC1(C[NH2+][C@@H](C)c2cnn(C(C)C)c2)CCOCC1
",2.0006,0.877877632649,4.502033426750357
"N#Cc1cccc([C@H](N)C(F)(F)F)c1O
",1.82598,0.7568850565999999,3.062134414575346
"Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C
",5.10372,0.668432849674,2.326306412540584
"C(=C/c1ccccc1)\C[NH2+]Cc1ccon1
",1.4514,0.774759620006,3.457448475348332
"Cc1ccc(NC(=O)c2sc(-c3ccsc3)nc2C)cc1F
",4.87984,0.710391025888,2.1664543745564835
"FC(F)Oc1ccc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)cc1
",3.8629,0.392987492081,2.381124805450653
"Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)OCCCNC(N)=O
",2.25372,0.5559184002800001,2.3694258306661418
"Cc1ccc(NCCNC(=O)C2CC[NH+](C(C)C)CC2)[nH+]n1
",-0.56448,0.642015699757,4.498285143787253
"COC(=O)[C@@H](O)C1CC[NH+](Cc2ncn(-c3ccccc3)n2)CC1
",-0.4039,0.755780579599,4.137281025411048
"O=C1CSC(=S)N1/N=C\c1cc(Br)c(Br)s1
",3.4673,0.55117307422,3.4332743494742073
"C[NH2+]CCCC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-2.2294,0.4209899703760001,5.089017415449684
"CN(CC(=O)NC1CC1)C(=O)CSc1ccccc1F
",1.6548,0.819006428898,2.0585929981886397
"CSCCc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",3.7342,0.8746414418,2.989672789287818
"CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
",2.3744,0.860636824602,1.8998679725713727
"COC(=O)[C@@H](NC(=O)Cc1ccc(C)o1)c1ccc(Cl)c(F)c1
",2.95352,0.842350178715,2.7818604263107747
"C=CCN(CC=C)C(=O)NCc1ccc(Cl)nc1
",2.6186,0.632868018935,2.5084588106073
"O=C(OCCc1cccnc1)c1cccc(NC(=O)[C@@H]2CCCO2)c1
",2.5986,0.815805249832,2.5263220626281413
"O=C([O-])c1cc(-c2cc3ccccc3s2)ccn1
",2.3268,0.70581982492,2.581385544335109
"[NH3+][C@H]1COc2cc(OC[C@@H]3CSc4ccccc43)ccc21
",2.6303,0.944529956805,3.8695229259745303
"Cc1ccccc1Cc1noc(Cn2cc([N+](=O)[O-])cn2)n1
",2.12182,0.530173208007,2.415666214329613
"CCN1CCO[C@@H](CNc2cc(C(F)(F)F)ccc2Cl)C1
",3.4914,0.8976277129770001,2.723614861112802
"CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(Cl)cc1Cl
",2.6944,0.804531013373,3.2360107000842016
"CC[NH+]1CC[C@@H](N(C)C(=O)c2ccccc2C)[C@H](C)C1
",1.38022,0.8949531188779999,4.3291608183490355
"C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O
",3.5382,0.7396479961,2.5590631283914758
"CCOc1ncnc2sc3c(c12)CCCC3
",2.9688,0.793186613536,2.3073530579997232
"CC(C)[C@@H](CO)NC(=O)N[C@H](Cc1ccccc1)c1ccccc1F
",3.4256,0.705771223628,2.852686160293977
"Cc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
",2.42952,0.681437166482,1.8159518079918675
"Cc1sc(NC(=O)CCc2cccs2)nc1-c1ccc(F)cc1
",4.89042,0.683639958072,2.0921006121346717
"CCCNC(=O)CCCc1nc(-c2cccs2)no1
",2.647,0.842694958376,2.1597065659021397
"Cc1ccc(/C=C/C(=O)NCCC[NH+]2CCCC2)cc1
",1.1932200000000002,0.599672494064,3.4280213656832155
"N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCN(c2ccccc2)CC1
",3.32438,0.5625880145750001,2.3621828723211973
"C[C@@H](Sc1ccc2ccccc2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",3.6065,0.639137018417,2.368610115704408
"COc1ccccc1[C@H]1C[C@@H](C(F)F)n2ncc(C#N)c2N1
",3.12648,0.933529865066,3.836032935681972
"C[C@@H]([NH2+]CCC(=O)NC1CC1)c1ccc(S(N)(=O)=O)cc1
",-0.3729,0.662558916362,3.470351549651124
"CC[C@@H](CNC(=O)Nc1ccc2c(c1)CCC(=O)N2)c1ccccc1
",3.8866,0.749337000836,2.607715845557541
"C[C@H](C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1)c1ccccc1
",3.3108,0.856143436538,4.185108704512535
"CC(C)c1cc(C(=O)N2c3ccccc3C[C@H]2C)nn1C
",3.1349,0.837582876303,2.9275973544815024
"COc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1cc(C)sc1C
",3.5014199999999995,0.850814847005,2.658389021762524
"CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccc(C[NH+]2CCCC[C@@H]2C)cc1
",0.953,0.591142683147,4.097466400533147
"CCCn1c(S[C@H](C)C#N)n[nH]c1=O
",0.98558,0.765768844032,3.1424626039799173
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(C(N)=O)cc1
",2.51804,0.7411588463619999,1.9111371817713536
"C[C@H](NC[C@@](C)(O)c1ccc(F)cc1F)c1ccc(Cl)s1
",4.238,0.824121603871,3.251424467048058
"Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccc(Cl)cc2)nc1
",2.80042,0.904818130977,2.2407762389510086
"C[C@@H]1CN(S(=O)(=O)CCCF)[C@H](C)CO1
",0.785,0.740224275216,3.6164017791849874
"CO[C@H](C)c1cccc(N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)c1
",3.48308,0.8882740979000001,3.104364522776565
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NCc1cccc([N+]2=CCCC2)c1
",2.8079,0.8215961521009999,4.383211224169205
"c1ccc(Cn2cccn2)c(C[NH2+][C@@H]2CCOC3(CCOCC3)C2)c1
",1.723,0.907162472055,4.348293070323052
"COCCCOC1CN(C(=O)N[C@@H]2CCCn3nc(C(C)C)nc32)C1
",1.6833,0.7622074850980001,3.3823729884146814
"Cc1ccc(CN(C)C(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)o1
",4.124219999999998,0.7546202769589999,4.944412252568882
"Cc1sc2ncnc(OCC(=O)NCCc3ccccc3)c2c1C
",3.04584,0.73985245947,2.134056215361257
"Cc1cc(C(=O)N2CC(C(=O)Nc3nnc(C)s3)C2)no1
",0.85364,0.916040461535,2.44156059655949
"CC(C)n1c[nH+]cc1[C@H]1CC(=O)N[C@H]1c1ccccc1
",2.2279,0.915503034315,4.189701500306922
"COc1ccc(-c2nc3ccccc3n2[C@H](C)C(C)=O)cc1
",3.8619,0.710135812938,2.4377710931185224
"O=C(NC1(c2ccccc2)CCCCC1)c1cc[nH]n1
",2.9991,0.89025883558,2.66796090621282
"Cc1noc([C@H]2CCC[NH+](CCS(=O)(=O)c3ccccc3)C2)n1
",0.61422,0.881843790774,4.179345426361897
"Cc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1
",4.5209199999999985,0.571540644856,2.0017561006933158
"Cc1noc(C)c1[C@H](C)NC(=O)CCc1nc(-c2ccco2)no1
",2.74444,0.7361591336,3.0523035219682004
"C[NH2+][C@@H]1CCC[C@@H]1c1ccc(Cl)c(OC)c1
",2.1779,0.863981353602,3.806297904960173
"CCn1cc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)ccc1=O
",3.1452,0.833360837577,2.084817022129082
"CC(C)(C)OC(=O)N1CC(=CC(=O)NCc2cccc(-n3cccn3)c2)C1
",2.6656,0.8388014493449999,2.6037850387610977
"CC(C)CC[NH+](C)C[C@H](CS)c1ccccc1
",2.2608,0.687775328892,4.164319906706078
"N#CCc1ccc(NC(=O)CSc2ncnc3sccc23)cc1
",3.4881800000000003,0.555422561997,2.317309462985316
"C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Br)cc1
",3.2018,0.513968598849,2.722097987189917
"CCn1ncnc1[C@@H](C)Nc1nc(C(C)(C)C)nc2c1cnn2C
",2.4453,0.79116659069,3.3426449658184665
"CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1
",4.38272,0.708085260143,3.5235746930134084
"Cc1ccsc1C[NH+](C)C1CCN(S(C)(=O)=O)CC1
",0.49522,0.897580368312,4.116024795508965
"CC(C)C1=NO[C@@H](C(=O)N2CCC(c3cc(C(C)C)n[nH]3)CC2)C1
",3.04,0.910682794324,3.46963598971994
"Cc1cccc(O[C@@H](C)C(=O)Nc2ncccc2C)c1
",3.1044400000000003,0.91659338735,2.3065674926844224
"Nc1ccc2c(c1)n([O-])c1ccccc1[n+]2=O
",1.6371,0.363074542336,3.147291581840556
"COC(=O)[C@H]1CCCN(C(=O)CCCn2ccc3cc(Cl)ccc32)C1
",3.4865,0.7480005972529999,2.678184209587874
"COCC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(=O)[nH]c2)C1
",-0.6163,0.8139301997059999,3.3864501355462164
"CCc1ccc(O[C@H](CC)C(=O)[O-])c(Cl)c1
",1.8097,0.795585482886,2.9543127269474763
"C[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CCN1C[C@@H](C)O[C@H](C)C1
",-1.0323,0.7364801381300001,4.919579717479072
"CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(F)cc2Br)c1
",1.9133,0.7091668490620001,2.0843189400131106
"COC[C@H](C)NC(=O)c1cn(C)nc1-c1ccc(F)cc1F
",2.13,0.923755286342,2.7069787357984225
"CCC([NH3+])(CC)CN1CCN(S(C)(=O)=O)CC1
",-0.6357,0.748901368125,3.2141219664559406
"NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",1.3822,0.636217195952,2.3452021301758226
"COc1cccc(-c2nc3nc4ccccc4nc3n2CCCOC(C)C)c1
",4.4702,0.426097986983,2.3663101087652265
"COc1ccc(CN2CCN3C(=O)NC[C@H]3C2)cc1
",0.9046,0.892469332122,2.5844171892690504
"COc1ccc(NC(=O)NCc2cccs2)c(OC)c1
",3.087,0.879060618959,1.832245350047307
"CCCC(=O)N1CCC[C@H](C(=O)Nc2ccc(OC3CCCC3)cc2)C1
",3.9852,0.807268488536,2.481536868075328
"COc1cccc(C[NH+](C)CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1
",-0.5967,0.754861510183,4.1323186531351235
"C/C(I)=C/CI
",2.7602,0.513223657112,4.340924394440006
"O=C(NCc1cc2ccccc2o1)[C@H]1CC(=O)N(Cc2cccnc2)C1
",2.4927,0.767019841171,2.675706851880994
"C[C@@H]([NH3+])c1ccc(N(C)CCC(F)(F)F)cc1O
",2.0837,0.877213787101,3.5735757800536625
"Cc1cc(C)c(CCNC(=O)C[NH+](C)C[C@@H]2CCCO2)c(C)c1
",0.96426,0.79760178097,3.922502616047213
"CN(C(=O)NC[C@H]1Cc2ccccc2O1)[C@@H]1CCN(c2ccccc2)C1=O
",2.437,0.905064243356,3.139195036420276
"CC(=O)c1ccc(NC(=O)[C@@H](C)N2CC[NH+](Cc3ccco3)CC2)cc1
",1.2099,0.7730922431049999,3.57223256038302
"COc1cc(/C=N\n2cnn(Cc3ccccc3Cl)c2=S)cc(OC)c1OC
",4.02379,0.41266163683,2.586691478450394
"C[C@H](CCO)CNC(=O)N[C@@H](c1ccc(Cl)cc1)C1CCC1
",3.4989,0.702420710343,2.9510037325741334
"COc1ccc(N2CCCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)cc1
",1.896,0.7072230057100001,3.1061932546458464
"C=C(C)C(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)N1CCCc2ccccc21
",3.769,0.641311139812,2.8555758366892228
"CCOC(=O)c1cnc(N2CCc3ccccc32)nc1N
",1.9297,0.872338716213,2.239785928124478
"Cn1nnnc1-c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1
",2.333,0.674852660531,2.194085678437212
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1nnc(C(C)(C)C)s1
",3.92136,0.646994393751,2.675674562231777
"CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1ccc(F)cc1
",4.8679,0.684957786238,3.307381667555905
"CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1
",4.02712,0.8095694653569999,2.342575086703434
"CCOC(=O)[C@H](C)NC(=O)COc1cc(C)ccc1C
",1.75004,0.811780971866,2.300472712464641
"COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CC3CCC3)cc12
",2.6133,0.846311609179,2.3385640518199864
"CC(C)CC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
",3.4251,0.838064329879,2.6818750900870203
"COc1ccc2[nH]c(C(=O)N3CCN(c4ccccc4C)C[C@@H]3C)cc2c1
",3.83582,0.745140559529,2.6431445172728645
"CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)CC1
",2.34992,0.816519670011,1.868714640095336
"COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1C
",0.39614,0.650432478656,2.7829375589091327
"CN(C)c1ncccc1N(C)C(=O)COc1ccc(C(N)=O)cc1
",1.2883,0.872815778346,2.2982279088851243
"CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccnn2C(C)C)n1
",2.6191,0.590160867776,3.2239603504338525
"N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccco1
",0.94328,0.854068243628,3.5157354788352304
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1Cl
",3.756,0.635673940998,2.3071531016337956
"CC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc2nc(C)sc2c1
",2.13992,0.863977658251,2.7000882533224733
"Cc1nc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3n2C)cs1
",3.65582,0.527527153228,3.001527577621003
"COc1ccc(S(N)(=O)=O)cc1N[C@H](C)c1ccoc1
",2.1087,0.884302078348,2.775472572604503
"c1cc(CN2CC[NH+](CCOC[C@H]3CCCO3)CC2)no1
",-0.4293,0.718420063601,4.3479994386042735
"CCCc1noc(CS[C@H](C)C(=O)Nc2ccccc2F)n1
",3.4216,0.828046971267,2.67765794175376
"COc1cc(OC)c(OC)cc1/C=C1\N=C(c2ccc(C)c(C)c2)OC1=O
",3.67374,0.579663724593,2.2994207310687913
"CC(C)C[C@@H](C[NH3+])c1nc(-c2cncc(Br)c2)no1
",2.2657,0.915856917188,3.642707892528056
"Cc1cc(C[C@H](C)[NH2+][C@@H](C)C2CCOCC2)n(-c2ccccc2)n1
",2.49022,0.8843520199789999,3.8283090563443327
"C[C@@H](c1ccccc1F)N(C)C(=O)C[C@H](O)c1cccc(F)c1
",3.6079,0.891271324816,2.887017554234026
"C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(-c2nnco2)cc1
",2.9049,0.860231700523,3.055048223564695
"CC(C)CCO[C@@H]1CCN(C(=O)NCc2cn3ccsc3n2)C1
",2.7424,0.877668150239,3.1225309557813055
"CNC(=O)C[C@@H](C[NH3+])[NH+]1CCC[C@@H](C(C)C)CC1
",-0.926,0.614354394217,5.410130516025295
"CC(C)c1ccc([C@H]2CC(=O)N(CC(=O)N(C)Cc3ccccc3)C(=O)N2)cc1
",3.4516,0.799852466649,2.7476603001328908
"CCCc1c(-c2ccccc2SC)sc(C#N)c1N
",4.54338,0.80311936552,2.8232170131907
"COc1ccc(C)cc1-n1nnnc1S[C@H](C(=O)N(C)C)c1ccccc1
",2.90092,0.604554486743,2.7189091947007
"CC(C)Oc1ccccc1NC(=O)C(=O)N[C@@H]1CCCc2ccc(F)cc21
",3.7452,0.782504708737,2.6520377372108217
"C[C@@H](NC(=O)NCC1(O)CCOCC1)c1nc(C2CCCC2)no1
",1.6289,0.759064655888,3.234132530427772
"CC[NH+](CC)C1CCN(C(=O)c2ccc(=O)n(CC(=O)Nc3nccs3)c2)CC1
",0.4728,0.6984282471619999,3.3397874355925183
"O=C(NCC(=O)N1CCCCC1)c1cnn2cc(Br)cnc12
",1.2341,0.897063469673,2.373811269274668
"Cc1ccc(-c2c(C)[n+]([O-])c(C)c(C)[n+]2[O-])o1
",1.44708,0.5592343512269999,3.578389658763633
"Cc1noc(CCNS(=O)(=O)c2csc3ccc(Cl)cc23)n1
",2.76712,0.7541510334170001,2.5970786921743496
"CC[C@@H](C)NS(=O)(=O)c1cnn(-c2ccccn2)c1
",1.3441,0.906240299045,2.781309924458391
"C[C@H]1CCCC[C@H]1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
",3.935,0.784687176127,2.5870398044053267
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)c(Cl)c1
",5.20912,0.6812103156139999,1.8743878203111135
"CS(=O)(=O)NCC(=O)NC[C@@H]1CC[NH+](C2CCCCCCC2)C1
",-0.3305,0.638085434787,4.309542457023543
"CC(=O)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1
",0.4108,0.61575533582,3.764868742506272
"CCOC(=O)N1CCC[C@H](C(=O)NCCn2c(C)nc3ccccc32)C1
",2.3294200000000003,0.891058878901,2.5883136414641013
"COc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(C)cc2)cc1
",4.281619999999998,0.650163171508,2.65712355773854
"C[C@@H]1CCCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)C1
",2.5291,0.891015968174,2.9857774923614397
"C[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(Cl)s2)C1=O
",4.0221,0.815452876063,2.678793641220869
"CCc1ccc2nc(NC(=O)[C@@H](C)CS(C)(=O)=O)sc2c1
",2.4779,0.914836217501,2.7368867723231887
"Cc1cc(Br)ccc1NC(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
",3.82362,0.789160872644,2.552377164238857
"N#Cc1c(F)cccc1OCCS
",2.00598,0.755511659831,2.4246743653934413
"Cc1noc([C@H](C)N2CCN(C(=O)CCC(C)C)CC2)n1
",2.01942,0.835201247328,2.8171145958608115
"Cc1sc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C(N)=O)c1C
",3.24404,0.715291974172,2.1817516836438084
"COc1ccc(F)c(NC(=O)c2cc(-c3ccc(C)cc3)no2)c1
",4.05002,0.7567627760629999,1.9580187768406976
"Cc1nnc(S(=O)(=O)C[C@H](C)CCl)c2ccccc12
",2.58682,0.8120481339290001,3.155253493733817
"Cn1nc(C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)ccc1=O
",1.7805,0.924565198952,3.182453817970289
"N[C@@H](c1ccccc1O)C(F)(F)F
",1.9543,0.7161673730220001,2.625742820928185
"C[NH+](CCC(=O)Nc1ccc(N2CCCC2=O)cc1)C[C@H]1CCCO1
",0.8357,0.781115633198,3.7273056657884833
"N#Cc1ccc(C(=O)Nc2cnn(-c3ncccn3)c2)cc1
",1.78628,0.798466155606,2.2260745591098345
"C#CCN1CCC(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)CC1
",1.3255,0.860397995222,2.4267823515013305
"N#Cc1ccc(OCCCn2cnc([N+](=O)[O-])n2)cc1
",1.52708,0.4526455604020001,2.399004864217348
"Cc1sc2ncn([C@H](C)Cn3cncn3)c(=O)c2c1C
",1.9275400000000005,0.743010384857,3.1856696904866206
"CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1C[C@@H](C)C[C@@H](C)C1)C(=O)CO2
",1.947,0.6827179764,3.232154306627704
"C[NH+](CCCc1n[nH]c(N)c1C#N)Cc1cc(Cl)ccc1Cl
",1.81788,0.7558644226989999,4.198365898471815
"Cc1c(C[NH+]2CC[C@H](Cc3cnn(C)c3)C2)cc(C#N)n1C
",0.5862,0.914878744843,4.759368171413981
"FC(F)(F)Oc1ccc(CC[NH+]2CCC[C@H](Cn3cncn3)C2)cc1
",1.7143,0.864869806366,4.201599896557714
"CCOCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",2.2357,0.78442495926,2.40843957947088
"CN1C(=O)N[C@H](c2ccc(O)cc2)C2=C1CC(C)(C)CC2=O
",2.7315,0.833353085342,3.019186428106116
"COc1cccc(OCC[C@@H]2CCC[C@@]2(O)C[NH3+])c1
",1.2372,0.823463033495,3.613868116726101
"COc1ccc(C[NH+]2CCN(c3cc(Cl)nc(N)n3)CC2)cc1
",0.6259,0.8173449040299999,3.419027884861946
"CN(Cc1nc2ccccc2o1)C(=O)CCOc1ccc(C(N)=O)cc1
",2.3542,0.703521968583,2.160207036241209
"COc1ccc(C(=O)N[C@@H](C(=O)N2CC(C)(C)C2(C)C)C(C)C)cc1
",3.0966,0.880010453551,2.9364626987043927
"C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)nc2)cc1
",3.0449,0.632742389695,3.2269440998969103
"CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2)NC(=S)N1
",1.3382,0.815265497391,2.7432000544797432
"CC[C@@H](Sc1nnc2nc3[nH]c4ccccc4c3nn12)C(=O)Nc1sc2c(c1C#N)CCCC2
",4.47518,0.3344196964,3.531656191314404
"O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1)c1ccc(Cl)cc1
",2.4711,0.718001015045,3.3133254339686795
"Cc1nn(C)c(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
",2.07634,0.8891696786650001,2.0652544894636597
"CC(=O)Nc1ccc(SCCOc2c(C)cccc2C)cc1
",4.43294,0.605518724805,1.9240171537128123
"CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1C
",3.41194,0.834418195016,2.3254070429191027
"CC(C)[C@H](C)C[NH2+][C@@H](C)c1cc(F)cc(F)c1
",2.8813,0.8109131724779999,4.062496011452397
"Cc1ccc(N[C@@H](C)c2ccccc2[N+](=O)[O-])c(C)[nH+]1
",3.19884,0.67581517927,3.583340264912194
"Cc1ccc(N(C)C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1
",4.42422,0.7100679846150001,2.178726281849574
"O=c1c2cnc(NC3CCCCC3)nc2nc([O-])n1Cc1ccco1
",1.646,0.7751953615100001,2.9136997082525116
"CCC(=O)Nc1cccc(NC(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)c1
",0.804,0.738145989242,3.729101175767634
"Cc1cc2c(N(CCCO)Cc3ccccc3)ncnc2s1
",3.38872,0.742799366694,2.3851776841098324
"CN(C)C(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1
",1.9709,0.880328406344,1.9910522348664552
"COC(C)(C)CCC[C@@H](C)CCO
",2.6002,0.663347099461,2.9977197440051078
"CO[C@@H](C)c1noc(CC[C@@H]2CCC[NH2+]C2)n1
",0.6829999999999999,0.8363728108409999,4.6665785860206865
"CCOc1ccc(NC(=O)N2CCC[C@H](c3cccc(C(=O)NC4CC4)c3)C2)cc1
",4.3889999999999985,0.714418459874,2.5032903415824155
"Cc1nn(CC(=O)NC[C@H](O)C[NH+](C)C)c(C)c1Br
",-1.11596,0.6501420712899999,3.8836735529054134
"Cc1ccc(Br)c(O)c1
",2.46312,0.660414940033,1.9098318533794032
"COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(NC(C)=O)cc1
",3.6886,0.5669408046159999,3.1072557255707074
"O[C@H](CO[C@H]1CCCc2ccccc21)CN1CCOCC1
",1.7737,0.904205076403,2.9794184594732904
"C[C@H](C(=O)N(C1CC1)[C@H]1CCCc2ccccc21)n1cncn1
",2.9077,0.8649058422499999,3.3430901816066525
"CNC(=O)C[NH+](C)CCn1cc(C(=O)[O-])nn1
",-4.0977,0.514461503139,4.775927512291687
"NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC1=c2ccccc2=[NH+]C1
",-1.663,0.509296750233,3.5089990219214813
"CCOc1ccccc1N1CC[NH+](C[C@H](C)CS(C)(=O)=O)CC1
",0.4709,0.7995012571879999,3.928059670816269
"COc1ccc(Cl)cc1NS(=O)(=O)c1cn[nH]c1C
",2.18092,0.909135049188,2.1307297127552864
"CCOC(=O)[C@H]1CCCN(C(=O)c2csc(COc3ccc(C)cc3C)n2)C1
",3.75424,0.668382061313,2.6955374899734514
"O=C1CCC(=O)N1CC[NH2+][C@@H]1CCCc2ccc(Br)cc21
",1.5389,0.8439793684899999,3.800316691351528
"C[NH2+][C@@H](C)c1ccc(Sc2cccc(F)c2)c(F)c1
",3.3702,0.890741401062,3.449778719813977
"CCCSc1cnn(-c2ccc(F)cc2)c1N
",3.0957,0.8385154450650001,2.3550579279944035
"CC[NH+]1CCC[C@@H]1CNC(=O)Cn1nc(C)c(N)c1C
",-0.73446,0.6948427330410001,4.493574315912369
"Cc1cc(Sc2ncn[nH]2)c([C@@H](C)[NH3+])cc1F
",1.70632,0.881395603802,3.8370177705995214
"CC[NH+]1CCC[C@@H]1CNC(=O)c1ccccc1SCc1c(C)noc1C
",2.3807400000000003,0.731235356041,4.111874303690887
"Cc1ccccc1C[S@@](=O)[C@@H](C)C(=O)N1CCc2ccccc21
",3.22152,0.851149318273,3.0895386700412963
"Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)[O-]
",1.24482,0.7381383940080001,2.8940899712156134
"O=C([O-])Cc1ccc2c(c1)NC(=O)CO2
",-0.6901,0.724640082025,2.7919034484742458
"CC(C)n1cnnc1[S@](=O)[C@@H](C)C(=O)N[C@@H]1CCOc2ccccc21
",1.9951,0.8836033497239999,3.87431693845492
"CC(=O)N1CCC(NC(=O)C[NH+](C)CCC(C)C)CC1
",-0.3257,0.726921815111,3.730823994515924
"CC[NH2+]Cc1ccc(COCc2ccco2)nc1
",1.4747,0.813828181489,3.2787283432633214
"COc1ccc([C@@H]2CCN(C(=O)[C@@H]3SCCc4sccc43)C2)cc1
",4.1032,0.7950792005249999,3.3257666292062527
"Cc1c([C@H](C)[NH2+][C@H]2CCOc3ccccc32)oc2ccc(F)cc12
",4.0285199999999985,0.7607595246950001,3.865633471060053
"COc1ccccc1Nc1ncnc(Nc2cccc(C)n2)c1N
",3.25802,0.65206527487,2.1855619009799843
"O=C(N[C@@H](CC(F)(F)F)c1ccc(F)cc1)c1cc(Cl)ccn1
",4.2976,0.8041806907619999,2.680161525211874
"CCC1([C@@H](O)c2cc3c(cc2Cl)NC(=O)C3)CCCC1
",3.8384,0.861537693636,3.4776455146624445
"Cc1cc(C(=O)N(C)c2ccc(C(C)(C)C)cc2)cc(S(N)(=O)=O)c1C
",3.52494,0.871685206068,2.2451512089206727
"COc1cccc(COC(=O)c2cccnc2N2CCCC2)c1
",3.0474,0.785264073573,1.9074240439267636
"Cn1ccc(NCC(=O)NC(=O)Nc2ccccc2)n1
",1.1803,0.7898866376070001,2.0714655929622867
"CS[C@H](C)C(=O)NC[C@H]1CC(=O)Nc2ccccc21
",1.9801,0.889865708651,3.1663462976646604
"C#CCN(CC(F)(F)F)C(=O)Cn1cnc2ccccc2c1=O
",1.4206,0.8081068731540001,2.561018893852955
"CCOC(=O)c1cncc(-c2sccc2C(=O)[O-])c1
",1.3503,0.796056392888,2.7918489435245193
"CC[C@H]1C[C@@H](C)CC[C@@H]1[NH2+]CCS(=O)(=O)C(C)(C)C
",1.9779,0.845999714192,4.679963085363234
"C=CCN1CCN(C(=O)[C@H](C)Oc2cccc(C)c2)CC1
",2.09252,0.781096303527,2.4862434318991173
"COCCn1ccc2ccc(NC(=O)C3CCCC3)cc21
",3.4164,0.896337473263,2.0528910353123724
"Nc1cc(Oc2ccc(Cl)cc2)ccc1S(N)(=O)=O
",2.3619,0.8509926767620001,1.9483013103884232
"CC(C)Oc1ccc(NC(=O)NCC(=O)N2CCCCC2)cc1Cl
",3.2612,0.8390849872789999,2.00539675347337
"Cc1cccc(C)c1NC(=O)C[NH+]1CCCC1
",0.92064,0.811500087766,3.539867543379017
"CC[C@@H]1CN(C(=O)c2csnn2)CC[C@H]1c1ccccc1
",3.194,0.861434125692,3.1320738066644385
"CC(=O)/C=C1/Nc2cc(-c3ccccc3)cc(Br)c2O1
",4.3508,0.7972134185699999,2.7273311800068236
"O=C(c1ccc(N2CCC([NH2+]Cc3cccc4ccccc34)CC2)cc1)N1CCC[C@@H](O)C1
",3.1691,0.6265588164060001,3.3261168363809217
"CC(=O)N[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)C[C@H]1c1ccc(C)cc1
",3.28482,0.73292933044,2.983489965727495
"Cc1ccc(-n2cnnc2SCN2C(=O)c3ccccc3C2=O)c(C)c1
",3.22994,0.516914580799,2.3598536058877784
"O=C([C@@H]1CCCN1C(=O)Cc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc21
",2.7176,0.601088409371,2.6744465771204844
"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12
",3.6552,0.71808991558,4.045316004389329
"C[C@H](Nc1ccc(F)cc1Br)[C@@H](C)C(=O)[O-]
",1.7746,0.925512547073,3.55509988298215
"C/C(CC(C)C)=N\n1c(C)cc(C)c(C#N)c1=O
",2.60692,0.766245429071,2.907569599478004
"Cc1noc(C)c1[C@@H](C)NC(=O)C[C@H](C)C(C)C
",3.15084,0.8633876425920001,3.291293628107846
"CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H](CCSC)NC(N)=O)C1
",-1.8578,0.602264631133,3.8821324545785783
"O=C(CCNC(=O)c1ccc(F)cc1)NC[C@@H]1CCCCO1
",1.6309,0.8463494616509999,2.2920352193149083
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)N1CC[NH+](C)C[C@H]1C
",1.23984,0.8817896781569999,3.9091400751632817
"O=C(NC[C@]1(O)CCSC1)Nc1cc(Cl)ccc1Cl
",2.9829,0.793951180529,3.0615665282319746
"OCc1cccc(OCCN2CCOCC2)c1
",0.8899,0.83817081559,1.8269410433790192
"CC12CN3CC(C)(CN(C1)C3C1=CC=C[C@@H]3N=CC=C13)C2O
",1.2064,0.8001299733220001,5.554415664879066
"CC1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
",4.8273,0.6167763556679999,2.317816999990294
"COc1cc(OC)c(NC(=O)c2cccc(C#N)c2)cc1Cl
",3.48118,0.916375197332,1.8784262575650672
"Cc1c(C(=O)O[C@@H](C)[C@H]2CCOC2)nnn1-c1cccc(Cl)c1
",2.81092,0.7984862109090001,3.2784406818756158
"CCc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c(C(=O)OC)c1
",3.1777,0.853323044462,2.985397774014245
"O=C(CCc1cccc(F)c1)Oc1ccc2c(c1)OCO2
",3.0926,0.63240634289,1.9444416027776918
"Cn1nc(-c2ccccc2)c2c1CCN(Cc1ccc3c(c1)OCO3)C2
",3.3741,0.7141871496150001,2.2655160029501733
"O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(-n2cncn2)nc1
",1.7784,0.7976276757899999,2.340338329450473
"COCCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1=O
",0.9284,0.777276673116,2.2009502517319035
"Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
",3.11942,0.778526812253,1.957415457061636
"COc1cccc([C@H]2C[C@H]2C(=O)NCCCc2n[nH]c(=O)[nH]2)c1
",0.9591,0.672018312924,3.2766013704178416
"CC1(C)OC(=O)C(=CNc2ccc(C(=O)N3CCCCCC3)cc2)C(=O)O1
",2.8347,0.495432253319,2.411710779651786
"CSC[C@@H](C)C(=O)N1CCN(CC2CC2)c2ccccc21
",3.2487,0.8206598830940001,2.975885674402376
"C[C@@H](NC(=O)c1cc(F)ccc1O)[C@@H]1CCCO1
",1.8286,0.869478663694,2.869119624834525
"N/C(=N/OCc1c(Cl)cccc1Cl)c1cccs1
",3.892,0.51154696445,2.3692697246344494
"CC[C@@H](C)NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2nccnc21
",1.5696,0.681643336128,2.798339609664861
"CCSC1=NC(=O)C[C@H](c2cccc(Br)c2)[C@H]1C#N
",3.75438,0.801633197287,3.5532235110173453
"Cc1cc(C)c(O)c(NC(=O)[C@@H]2[C@@H]([NH3+])[C@H]3CC[C@@H]2C3)c1
",1.60414,0.723317308674,4.713701734503499
"CC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCC(C)C)CC1
",2.2694,0.8609125439509999,1.899764279654903
"Cc1c(C(=O)CSc2nnc3c4ccccc4n(C)c3n2)no[n+]1[O-]
",1.42132,0.309507577184,3.097796198256815
"C[NH+](C)CCn1nc([C@H]2CCN(C(=O)Cc3ccccc3F)C2)c2nccnc21
",0.6685,0.6758097484190001,3.728117946101381
"COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C)Sc1ccccn1
",2.95188,0.817979156044,3.0436589067276856
"Cc1cc(N2CC[NH2+]CC23CCCCC3)ncc1[N+](=O)[O-]
",1.38452,0.666620765475,4.159841306736144
"COC(C)(C)C[C@@H](C)NC(=O)CSc1nnnn1C
",0.622,0.7541323249449999,3.0421637791497584
"O=C1/C(=N\CCCCCl)[C@H](Cl)C(=O)c2ccccc21
",3.133,0.624591390376,3.2733264701768228
"CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
",4.3415,0.7798121274300001,2.5627421757676347
"Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1
",4.3313,0.649133126726,2.939531106435025
"C[C@@]([NH2+]CC(=O)NC1CCOCC1)(C(=O)[O-])C(F)(F)F
",-2.0841,0.646261895657,4.211478372842
"CN(C)c1cc(C(F)(F)F)nc(N2CCN(C)c3ccccc3C2)n1
",3.0178,0.822221449655,2.5813341793204554
"COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[NH+](Cc2cccnc2)C3)c1
",1.0731,0.5803643673359999,4.023146186370521
"Cc1cc(C)cc(CSc2ccc3c(c2)NC(=O)C3=O)c1
",3.73054,0.673533678956,2.33654140400453
"C[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1c(Cl)nc2sccn12
",3.7573,0.848621071933,3.3814284346593952
"C[C@H](C(=O)Nc1cccc(N)c1)[NH+](C)CC(=O)N(C)C
",-0.8013,0.6459046037439999,3.8932372424198234
"Cc1ccc(NC(=O)NCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c(F)c1
",2.45282,0.473884681702,4.115988960206616
"CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc(-c2cccnc2)cs1
",4.5008,0.665105298425,4.078072415789086
"COC[C@](C)(C#N)NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",1.98498,0.811357997204,5.236483699912027
"Cc1nn(C)c(C)c1OCC(=O)N(C1CC1)[C@H](C)c1ccccn1
",2.56294,0.81578557529,3.0255302805037823
"CCC(CC)(NC(=O)c1c(C)noc1C)C(=O)[O-]
",0.32994,0.8340185148,3.1021964407218654
"Cc1nc(CC[NH2+][C@H](c2cccs2)C2CC2)cs1
",2.77022,0.860505585683,3.9879912779763633
"COc1cc(C(=O)c2cc(F)c(C)cc2F)ccc1C
",3.82124,0.7719007628810001,1.9615978466734896
"CC(C)c1cc(N2CCN(C(=O)c3ccoc3)CC2)nc(C(C)C)[nH+]1
",2.6979,0.8523389759819999,3.35657365375906
"Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4C)CC3)C2)c1
",3.73024,0.792164367045,2.4493926668640733
"C[NH2+]CC(=O)N[C@H]1CCCc2c1cnn2-c1cccc(C)c1C
",1.17594,0.901113205731,3.5430314829464478
"COc1ccc(COC(=O)c2cc(C#N)cs2)cc1
",2.98538,0.795355812713,2.13202586660144
"C[NH2+][C@]1(C(=O)OC)CCC[C@@H](OCC(F)(F)F)C1
",0.6129,0.775815281391,4.464874663296063
"C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCCSCC1
",2.4238,0.927720015079,2.5506890642328846
"Cc1ccc(OC(=O)c2c(-c3ccccc3)noc2C)c(Br)c1
",4.94014,0.462215679123,2.058731252263774
"Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1
",2.46652,0.6489716488239999,3.4418109119331937
"CC(C)[C@H](CNC(=O)Nc1cc(Cl)ccc1N(C)C)N1CC[NH+](C)CC1
",1.3824,0.703819434792,3.8340409027448814
"Cc1ccc(C(=O)CCC(=O)OCc2ccc3c(c2)OCO3)cc1
",3.43002,0.5885972783560001,1.9379144093411893
"C[C@@H](c1ccccc1Cl)N(C)C(=O)N[C@@H](c1nccs1)C1CC1
",4.6502,0.8156340644760001,3.2599641545087508
"CCCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1
",2.4164,0.656082099409,3.6553601882315943
"Cc1ccc(CNC(=O)Nc2cncc3ccccc23)s1
",3.92642,0.743596961437,2.1691033934460417
"Cc1ccc2nc(-c3c(C(=O)N4C[C@H](C)O[C@H](C)C4)nc4sccn34)[nH]c2c1
",3.49692,0.551032297038,3.5323888973514266
"CNC(=O)c1cccc([C@H]2C[NH2+]CCN2C)c1
",-0.4039,0.758393128471,3.752917729682992
"C[C@H]1[NH2+]CCC[C@@H]1C(=O)N1CCN(S(C)(=O)=O)CC1
",-1.5479,0.709068889439,4.044081923432216
"C[C@H]1CN(C[C@@H]2CN(c3nc(N)cc[nH+]3)C[C@@H]2CO)C[C@@H](C)O1
",-0.3682,0.815034751456,4.807170429865126
"COC[C@@](C)(C[NH3+])N(C)Cc1cccc(C)n1
",0.46882,0.7997169185490001,3.728917478846872
"O=C(c1nc2ccccc2[nH]1)C1C[NH2+]C1
",-0.0612,0.6900967977770001,3.3489875016303925
"CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O
",2.2119,0.7778121168209999,1.8318950064908341
"C=CCNc1nnc(SCc2ccc(Cl)s2)s1
",4.1432,0.617937494846,2.669478826738516
"O=C1N[C@H](C(=O)N2Cc3cnc(-c4ccccc4)nc3C2)CO1
",1.0942,0.909332883359,3.0775317072686232
"N#CCC[C@H](N[C@H]1CC[NH+](Cc2ccccc2)C1)c1ccccc1
",2.47848,0.8219990806540001,4.1604671148428185
"CC[NH2+]C[C@@H](Cc1cc(C)ccc1C)c1ccccc1Cl
",3.86644,0.807384734255,3.3586496900477467
"O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCc2ccccc21
",3.3904,0.7789352932510001,2.2828023576755587
"CCOC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(C)c(C)c1
",3.54474,0.7188850922650001,2.637797648141996
"CCS[C@H]1CC[C@@]1([O-])CNC(=O)NCc1cn(-c2ccccc2)nn1
",1.0811,0.780690198688,3.876884511942329
"C[C@@H]([NH2+]CC1CCCCC1)c1c(F)cccc1F
",3.1695,0.8375823203820001,3.5383881801691914
"CCNC(=S)NNC(=O)c1cccnc1
",0.2104,0.507154470964,2.0636880638588617
"O=C(Cn1cccnc1=O)NCc1cccnc1-n1ccnc1
",0.1404,0.7420048204180001,2.5001902896213655
"Cc1nc(N)sc1SCC(=O)N1CCc2sccc2C1
",2.77222,0.876611916241,2.6951522326384008
"Cc1cc(CC(=O)Nc2cccc(Cl)c2SC(F)F)no1
",4.13232,0.804347228787,2.5028871217584303
"OCCc1cc([C@@H]2CC[NH2+]C2)ncn1
",-0.9379,0.684829060109,4.536602418337576
"Cc1ccc(C(=O)NCc2ccccc2OCC(C)C)cc1S(N)(=O)=O
",2.60722,0.773621893484,2.001874343201472
"O=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
",4.4695,0.519888880184,2.7801491397124036
"O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1
",3.9243,0.527694502447,2.727181634955194
"C[C@H]([NH2+][C@H]1CCCc2cc(F)ccc21)c1ccco1
",3.1207,0.8906869681899999,3.9696976738356593
"Cc1ccc(-n2nc(C)c(C(=O)Nc3ccccc3Cl)c2-n2cccc2)cc1
",5.1855400000000005,0.5014720329169999,2.2147785062011227
"CC1=C(C(=O)Nc2cccc(F)c2)C2(CCN(S(C)(=O)=O)CC2)OC1=O
",1.4317,0.8068599509209999,3.024046753232424
"Cc1cc(C)nc(-n2nc(C)cc2NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)n1
",2.64226,0.477123799213,2.5557764761771047
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(COc2ccccc2)cc1
",3.8601,0.874582197583,2.2955599731209317
"O=C(C[NH+]1CCCC1)N1CCO[C@H](c2ccc(Cl)cc2)C1
",0.9186,0.914216482267,3.932434459321263
"N#Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
",2.36378,0.800582383118,2.25894438966294
"C[C@@H]1Cc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2N1C(=O)C1CC1
",3.543,0.7402450985100001,2.9966320691946287
"C[C@@H](SCc1ccon1)C(=O)N1CCC(Cc2ccccc2)CC1
",3.7776,0.7761623924400001,2.8711798309533325
"Cc1ccc(OC(=O)c2cccc(N3NC(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1C
",3.48284,0.4836771460180001,3.232532812671528
"COCC1CCN(C(=O)N[C@@H]2CCCC2(C)C)CC1
",2.6331,0.851838309476,2.999381622571597
"Cn1cc[nH+]c1[C@@H]1[C@@H](C(=O)[O-])CC(=O)N1CCc1ccccc1F
",-0.1395,0.7890191837289999,4.422695987907256
"Cc1cccc(C)c1NC(=O)CNC(=O)NCc1cc(C#N)ccc1F
",2.75212,0.766361860395,2.1424891048482757
"O[C@H]1[C@H](Sc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O
",2.3396,0.876758289343,3.7506666466916414
"CC[C@@H](C(=O)Nc1ccc(C)c(N2CCOC2=O)c1)c1ccccc1
",4.08392,0.8601290926430001,2.5859473731848417
"C=C(C)COc1ccccc1C[NH2+]C(C)C
",2.1133,0.7329052123309999,3.1599355382853935
"O=c1cc(CSCc2coc(-c3ccc(F)cc3)n2)nc2sccn12
",3.9835,0.510973582416,2.6211115101492446
"O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
",2.738,0.833554803597,2.6335307142291717
"CCn1cc[nH+]c1CC1=C[C@@H]([NH3+])CC1
",0.1953,0.6832311741320001,5.568822887380726
"CN(C1CCCC1)[C@@H](C[NH3+])Cc1ccccc1
",1.714,0.830977741455,3.0851932006406058
"C[C@@H]([NH2+][C@H]1CCCCC1(C)C)c1ccc2c(c1)OCO2
",3.0085,0.9110572111700002,3.9872780185255454
"CN(CCCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)S(=O)(=O)c1ccc(F)cc1
",3.4076,0.725547351608,2.942607213312209
"O=C(c1ccc(Cn2cncn2)cc1)N1CCSC1
",1.4729,0.858704744885,2.3137461962717705
"COc1cc(Cl)ccc1C(=O)N[C@@H](C)c1ccccc1
",3.8396,0.899401598303,2.0216581520250827
"CC[C@](C)(O)CNC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
",2.78188,0.7344305177079999,2.941982509524763
"C[C@@H](NC(=O)c1ccccc1)C(=O)Oc1ccc(NC(=O)c2ccco2)cc1
",3.2558,0.498573450126,2.3687546540435602
"C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1
",3.3216,0.661870675735,2.8367655740929782
"C[NH+]1CCCN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CC1
",-0.079,0.837705377298,4.5476246661181685
"CC(C)NC(=O)CSc1ccccc1C(=O)N1CC[C@H](C)c2ccccc21
",4.4573,0.743460997092,2.7200861177776243
"Cc1nn(-c2ccccc2)c(C)c1[C@H]1NC(=O)c2cc(Cl)ccc2N1
",3.99664,0.706800168979,2.8832359972368455
"O=C(c1cccs1)N1CCC[C@H](c2nnc(Cc3ccc(F)cc3)o2)C1
",3.8808,0.675652063768,2.7598331676704704
"SCC1(COC2CCCC2)CC1
",2.6556,0.6616473037,2.9690040048467523
"O=C1N[C@H](c2ccc(Cl)cc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
",3.3968,0.607079952908,4.118936036188199
"CCn1nc(C)c(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3[C@H]2C2CC[NH+]3CC2)c1C
",1.80514,0.890024181437,5.143932346882451
"Cc1ccc(NC(=O)N2CCc3sccc3C2)s1
",3.70822,0.8234020990800001,2.5411997455185418
"O=C(Cc1csc(-c2ccoc2)n1)Oc1ccc(F)cc1
",3.6903,0.529662571674,2.291451186636456
"CC(C)n1nccc1NC(=O)[C@H](C)[NH3+]
",0.0329,0.7373542394679999,3.6026759643038035
"C[C@H](C(=O)N(C)CC12CC3CC(CC(C3)C1)C2)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
",3.2249,0.6864092806990001,4.760381112174037
"O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(c2nccnc2Oc2ccccc2)C1
",4.8865,0.570535961257,2.5923158657437515
"CCc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1OC
",3.6636,0.8614048331569999,2.092698140264924
"CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)C2CC2)CC1
",3.141,0.751141507144,2.266272907034628
"CC(C)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C(C)C
",1.2391,0.8623856101080001,2.4245160679846176
"CC(C)CNC(=O)C(=O)Nc1ccc(-n2cnc3ccccc32)nc1
",2.1312,0.7165411323399999,2.2304497193835764
"COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O
",1.18972,0.559819600577,4.212346598495891
"CCCn1c(-c2ccco2)nc2cc(C(F)(F)F)ccc21
",4.7251,0.668243122469,2.246527323170108
"C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Cl)cc1
",3.8891,0.548080814535,2.1508454669458725
"CN(C1CC1)S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F
",1.5734,0.831074577869,3.4320879847405497
"O=C([O-])[C@@H]1CS[C@@H](c2ncc(-c3cccc(Br)c3)s2)N1
",2.0261,0.9001791457170001,3.954200285732023
"NC(=O)[C@H]1CCN(C(=O)c2ccccc2)c2ccccc21
",2.306,0.918545108592,2.447118229813066
"Cc1nc([C@@H]2CCCN(C(=O)CCOC[C@@H]3CCCO3)C2)no1
",1.66972,0.7472525877680001,3.2973014643537564
"Cc1noc(C)c1C[C@H](C)C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1
",2.41194,0.8586894233490001,4.253099186603535
"Cc1ccccc1S(=O)(=O)Cc1noc(C2CC2)n1
",2.22932,0.859256345647,2.298416432639176
"C1C[C@@H](C2CC2)C[C@H](N2CCOC3(CCOCC3)C2)C1
",2.8366,0.770212868515,3.971942950420681
"C[NH+](C)[C@@H](CNC(=O)N[C@@H](CO)c1ccccc1)c1cccc(F)c1
",1.0441,0.613662922115,3.6340503361181535
"Cc1cccn2c(=O)c3c(nc12)CCN(C(=S)Nc1ccccc1)C3
",2.75802,0.680343803454,2.3948896977151044
"C[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2NC1=O
",2.5179,0.753672917174,2.9230312301729238
"CC(C)OC(=O)NCc1ccc(NC(=O)N2CC[C@H](C)C[C@@H]2C)cc1
",3.9735,0.8354723440430001,2.9036157828453386
"Cc1ccc(N2CCOC2=O)cc1NC(=O)[C@H](C)Sc1ccccc1
",4.07092,0.790335247597,2.5647666581252526
"Cc1ccc(C)c(OCCCC(=O)NCc2ccco2)c1
",3.37184,0.7790608020890001,1.9085374665860149
"CC(=O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3[nH+]2)c1
",4.2002,0.4844043494300001,3.0706901293161137
"Oc1cccc(C[NH+]2CCC(Nc3ccc(F)cc3)CC2)c1
",2.1907,0.811996938294,3.2607716744944497
"Cc1ccc(O)c(NC(=O)CCS(=O)(=O)C2CCCC2)c1
",2.38662,0.8182614801800001,2.2388409679122745
"C[C@H]1CCCCN1C(=O)C[NH+]1CCC(C)(C)C1
",0.7022,0.766933244305,4.536463278228172
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@H](C)[C@H]1CCCO1
",3.13142,0.922393861674,2.9750416286211774
"CCN1CCO[C@@H](C[NH2+]Cc2c[nH]nc2-c2cccs2)C1
",0.9223,0.846784071137,4.189450413435893
"O=C(Cc1cnc(-c2ccccc2F)s1)NCc1ccccn1
",3.2031,0.7710384585690001,2.19105113921953
"C[NH+]1CCN(c2ncc(C[NH+]3CC[C@H](Nc4ccc([N+](=O)[O-])cn4)C3)cn2)CC1
",-1.6162,0.4193726145660001,5.096876219264933
"Cc1noc(C)c1C[NH+]1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(CO)o1)C2
",0.69624,0.85309705499,5.238078158627316
"CCc1ccc(C[NH+]2CCN(c3c(C)n[nH]c3C)CC2)cc1
",1.49404,0.906073328033,3.651584895648295
"COCCc1noc(C[NH+](C)Cc2cccc3c2OCCCO3)n1
",0.6347,0.815677600137,3.8940862045797062
"COC(=O)C1=C(NC(=O)c2ccc(C)c(C)c2)CCS1
",2.55474,0.867872993982,2.4116749562305984
"COc1cccc(C(=O)CN2CC[NH+]3CCC[C@@H]3C2)c1
",0.2408,0.818906677564,4.176783951793729
"CNC(=O)CN(C)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",-1.6226,0.5847698306660001,4.405715625338834
"N#CCSc1ccnc2cc(Cl)ccc12
",3.50388,0.7297188928030001,2.3440078951903214
"Cc1cc([N+](=O)[O-])nn1[C@H](C)C(=O)N1N=CC[C@]1(O)C(F)(F)F
",1.12972,0.665264838699,4.018396894893366
"O=C(N[C@@H]1C=C[C@@H](C(=O)[O-])C1)Oc1ccccc1
",0.4696,0.802398479848,3.6276457605811303
"O=C(NC[C@H]1CCC[NH+]1CC1CCCCC1)NC1CCC2(CC1)OCCO2
",1.5989,0.684830322317,4.8255144239076815
"CCC[NH+]1CCC(NC(=O)N2CCCC[C@H]2C(C)C)CC1
",1.6638,0.820017529293,4.192328959930407
"CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1
",1.4055,0.43116345296,2.552726885960519
"COc1ccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1OC
",4.64898,0.41199062832,2.5746209270549247
"Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)ncn2)n1
",2.0682400000000003,0.627942862705,2.48519491185907
"Cc1ccc2c(c1)[nH+]c(N)n2C[C@H]1CN(C)CCO1
",0.67662,0.879850314112,3.991164834956696
"CC(C)c1ccc2c(c1)CCCN2C(=O)CCCc1ccccn1
",4.5071,0.7759449299160001,2.17142076385624
"C[C@@H](NC(=O)C[n+]1ccc(N(C)C)cc1)c1ccc2ccccc2c1
",3.0707,0.719439653914,2.780199160833813
"CC1CCN(CN2C(=O)C[C@@H](Cc3cnn(C)c3)C2=O)CC1
",1.0271,0.79041109428,3.101256452920012
"CC(C)c1ccc([C@@H](O)[C@@H]2CCO[C@H]2C)cc1
",3.2684,0.8550187767759999,3.3951784519935124
"Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1
",3.0368,0.4998022445100001,2.662370191599832
"Cc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1
",2.44322,0.6778290445370001,2.1836917394473807
"COC(=O)[C@@]1(C)O[C@@]1(C)c1cc(OC)ccc1OC
",1.8809,0.6187910418399999,3.2368285993807007
"Nc1nc(C[NH+]2CCC(OCc3ccc(F)cc3)CC2)nc2ccccc12
",2.1152,0.727816103803,3.2563390095498037
"CCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C)c2ccccc23)nc1
",1.7371,0.934093233284,3.9670581532498477
"Cc1ncn(C[C@@H](C)[NH2+][C@H](C)c2ccc(NC(N)=O)cc2)c1C
",1.70364,0.762996129939,3.8863889828054528
"Cc1ccc(COc2ccc(C)nc2CBr)cc1
",4.17234,0.760052952194,2.043154792507752
"CCOC(=O)CCc1cscc1Br
",3.0063,0.7722065501,2.611247442316518
"C[C@H]([NH3+])CN(C)c1ccc(C(=O)N(C)C)cn1
",-0.15,0.817022402201,3.4300927296829915
"C/C=C/c1ccc(OS(=O)(=O)c2ccccc2Br)c(OC)c1
",4.2585,0.695078797164,2.2244030545385858
"CCc1ccc(O)c(NC(=O)c2ncoc2-c2ccco2)c1
",3.4549,0.7046916025200001,2.4568068736702724
"Cn1cnnc1[C@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1
",3.4375,0.476915039637,3.4875868967279087
"C[C@@H]1CCO[C@@]2(O1)C(=O)N(CN1CCN(c3ccc(F)cc3)CC1)c1ccccc12
",2.9302,0.7703839304819999,3.7052675412269496
"CC(C)NC(=O)CCc1csc(-c2ccccc2)n1
",3.2673,0.893869893546,1.9065643281399025
"C[C@H](CC(=O)N1CCS(=O)(=O)[C@@H](C)[C@H]1C)Cc1ccc(Cl)cc1
",2.9427,0.8244267152339999,3.677688346574337
"CC(=O)c1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1
",3.1093,0.821349371495,1.6450080422046032
"O=[N+]([O-])c1ccc(Br)cc1CN1CCC(OC2CCCC2)CC1
",4.2809,0.539613026071,2.370271940806001
"Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2csc(C(C)C)n2)cc1C
",3.82534,0.80067028715,2.855462917888193
"COc1ccccc1S(=O)(=O)CCN1CCCC1=O
",1.0913,0.821987830967,2.1302353005637045
"COc1ccc(-n2nnnc2C(C)(C)Nc2ccc3c(c2)OCCO3)cc1
",2.7893,0.737719213115,2.5025709322522225
"Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C
",2.97784,0.60339350905,2.3564702515760025
"O=C(c1cn(Cc2ccccc2)c2ncccc12)N1CCN(Cc2ccccc2)CC1
",4.0426,0.480521320883,2.0583896567796547
"Cc1cc([C@@H](C)NC(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)c(C)s1
",1.41974,0.834016056873,4.205803608424732
"COc1ccc2[nH]cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c(=O)c2c1
",3.00562,0.546819178583,2.088229489463659
"Cc1ccc2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1
",3.26052,0.776666064885,1.867223667204604
"COC[C@H](C)C[C@@H]1C[C@H](C)Nc2ccccc21
",3.6469,0.8342369114579999,3.580315031371581
"C[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)c1cccc(Cl)c1Cl
",2.195,0.926132264918,4.402550858343457
"Cc1ccc(C)c([C@H](O)CN2CCn3c(nnc3C(F)(F)F)C2)c1
",2.46294,0.932032515903,3.057332378405881
"C[C@@H]1C[C@@H](NCc2ccn(-c3c(F)cccc3F)n2)C[NH+]1C
",0.9156,0.893828165644,4.452325280663191
"CC(C)(CNC(=O)c1nccn2ccnc12)c1ccc(F)cc1
",2.576,0.803407954724,2.501145690133596
"CCC(=O)N[C@@H]1CCCN(C(=O)c2cc3cccc(Cl)c3o2)C1
",3.217,0.922670826024,2.706738701881358
"CC(C)[C@@H](c1ccccc1)[C@@H](C)[NH3+]
",2.0566,0.736810240038,3.3668599488514355
"O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1O
",1.8232,0.8116870085179999,3.0684680687252186
"N#Cc1csc(C(=O)NC[C@]2(N3CCOCC3)CCSC2)c1
",1.55748,0.91138701037,3.4912305146445783
"CCS(=O)(=O)CCNC(=O)C[C@H]1CCC[C@H](C)C1
",1.7537,0.809045292687,3.0435318257764408
"COc1cc[nH]/c(=N\S(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1
",2.64012,0.925488900714,2.8924859268199885
"COc1ccc([C@@H](C)CCNc2ncnc3nc(N)ccc23)cc1
",3.2213,0.7129941286779999,2.78874390166523
"Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(C)c4ncccc34)cc12
",5.50434,0.423899119698,2.254692943499247
"O=C(NCc1cn2cc(Cl)ccc2n1)c1cccc(-c2ccoc2)c1
",4.1777,0.576303541945,2.400614355249349
"C=CCN(CC(=O)[O-])C(=O)NCC(C)C
",-0.4101,0.632364036756,3.050426609928177
"COc1cccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1
",4.3965,0.534588656951,4.262542629825294
"COCCN1CCN(C(=O)Nc2ccc(C(C)C)cc2C(C)C)CC1=O
",3.2559,0.832131919288,2.376079326950117
"C=CCCC(=O)Nc1cc(S(=O)(=O)CC)ccc1O
",2.0905,0.6208422219740001,2.2218760928457844
"O=C1[NH+]=c2ccc(C(=O)NCc3ccc(-c4ccccc4)cc3)cc2=[NH+]C1=O
",-2.2492,0.480233788965,3.2116126728677905
"OC[C@H](O)CSc1ccc(C[NH2+]C2CC2)cc1
",0.3577,0.629548033518,3.8703013835291458
"O=C(NCC[C@@H](O)c1cccs1)c1ccccc1Oc1ccccc1
",4.3939,0.633864297773,2.4421222733762957
"CCN1CCO[C@H](Cn2ccc3cccc(C(=O)[O-])c32)C1
",0.7255,0.845730564875,3.304093614428453
"Cc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1
",4.03132,0.892367757334,1.665206837640728
"Cc1cc(C)c(S(=O)(=O)NCC(=O)NC(C)(C)C)c(C)c1
",1.80486,0.8962682550799999,2.1906666973552458
"CC(C)N(C(=O)COc1ccc(C=O)cc1Br)C1CCCC1
",3.82,0.695371248594,2.3566133950177783
"CCCN(C(=O)Nc1ncnn1C)[C@H]1C[C@@H](OCC)C1(C)C
",2.2626,0.876503703883,3.9602674021832125
"C#CCNCC(=O)N1CCO[C@@H]2CCCC[C@@H]21
",0.3792,0.581281808323,3.4635569219704485
"COc1ccc2sc(NC(=O)CSc3nc4cc(C)ccc4[nH]3)nc2c1
",4.22042,0.483609207089,2.2616830279252
"O=C(COc1ccc(Cl)cc1)N1CCC([NH+]2CCN(Cc3ccccc3)CC2)CC1
",2.1105,0.7683156014470001,3.0199443124584704
"COc1ccc([C@@H](C)NC(=O)c2cccc(Br)n2)c(OC)c1
",3.3523,0.8105318281730001,2.5347346248274274
"O=C(C[C@@H]1CCOC1)Nc1ccnn1-c1ccc(Cl)cc1
",2.8908,0.937064734526,2.75495072666048
"c1ccc(-c2nn(-c3ccccc3)cc2-c2cn(C[C@@H]3C[NH2+]CCO3)nn2)cc1
",1.76,0.570509859961,3.5915271436342184
"COc1cc(C(=O)NCC(=O)Nc2ccccc2Br)cc2c1OCCO2
",2.5974,0.773478914734,2.1295583875925583
"Cc1cc(=O)n(CC(=O)N[C@H](C)CCc2ccccc2)c(-c2ccc(F)cc2)n1
",3.4953199999999995,0.653341616492,2.5583875046357054
"C[C@H](C(=O)N1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2
",1.6504,0.779044060177,3.7768998528861704
"CCC(CC)(CC)N1C(=O)[C@H]2CCCCN2C(=O)[C@H]1C
",2.567,0.792101323478,3.683765737823791
"CCOc1cc2c(cc1[C@@H]1Nc3ccccc3C(=O)N1Cc1ccco1)O[C@@H](C)C2
",4.7684,0.634469558836,3.348232374816874
"CCCCCNC(=O)Nc1ccc(C)c(C(=O)N(C)C)c1
",3.00852,0.783098410713,1.8590403815657732
"N#CCC[C@H](C#N)C[NH+]1CCC(CCc2ccc(O)cc2)CC1
",2.06326,0.8128981255600001,4.181207878858228
"CN(CC(=O)Nc1ccc([S@@](C)=O)cc1)c1ccccc1[N+](=O)[O-]
",2.4071,0.6398625241179999,2.7572883224618234
"CCc1ccccc1NC(=O)CNC(=O)c1cc2ccc(OC)cc2[nH]1
",3.1074,0.629866733734,2.0264400923742643
"C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(C(=O)C[C@H](O)c2cccc(F)c2)CC1
",0.8491,0.78379655252,4.204989188696982
"CC(C)COc1ncc(CNC(=O)c2cccc(F)n2)cc1Cl
",3.2339,0.808927686954,2.4285878498969105
"CCO[C@@H]1C[C@H]([NH+](C)Cc2cnc3nc(C)cc(C)n23)C12CCC2
",1.7085400000000002,0.91526415514,5.216429961639023
"CCC[C@H]1C[C@@]1(O)c1ccccc1Br
",3.4567,0.857739987174,3.3773123821678834
"CCOc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
",3.9118,0.6740415418119999,2.0755696481199277
"COC[C@H](NC(=O)c1cc(-c2cccc(Cl)c2)no1)C(N)=O
",1.2251,0.8408128693629999,2.7497336160001886
"CC[NH2+][C@@H](Cc1ccncc1Cl)c1cncc(Br)c1
",2.7596,0.903421991829,3.869649450341312
"Cc1ccc(C)c(OCC(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1C
",2.75476,0.466070158508,2.332639456960953
"COc1ccc2c(c1)=[NH+][C@H](S[C@@H](C)C(=O)NC(=O)NC1CCCCC1)[NH+]=2
",-2.327,0.489987341308,4.3679046571212385
"O=C(CC1CCN(C(=O)[C@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1)NCc1ccccc1
",0.14800000000000002,0.755734463669,3.490500410023002
"C[NH+]1CCN(c2ncc(C[NH+]3CCCC[C@@H]3C(=O)N3CCOCC3)cn2)CC1
",-2.3925,0.635778810739,5.042599450822347
"CCNS(=O)(=O)[C@@H]1CC[NH+]([C@@H](C)c2nc(-c3cccs3)no2)C1
",0.4556,0.8000695875939999,4.714625914812551
"C#CCN(CCSc1ccc(C)c(C)c1)[C@H]1CCS(=O)(=O)C1
",2.51784,0.589565895959,3.2455916235663924
"Cc1ccc([C@@H]2CSCCN2C(=O)C2CCCCCC2)o1
",4.174919999999998,0.738723751479,2.9704104996743528
"NC(=O)NC(=O)OCCC[NH+]1C[C@H]2CCCC[C@H]2C1
",-0.1137,0.642208513382,4.72499611100426
"CCOc1ccc(N(C)Cc2n[nH]c(=O)[nH]2)cc1
",1.1331,0.8422561993950001,2.528584656761144
"CN(C)C(=O)Cc1ccc(NC(=O)/C=C/c2c(F)cccc2F)cc1
",3.2474,0.833133139822,2.1282679585846704
"Cc1ccc(S(=O)(=O)N2CCN(Cc3nonc3C)CC2)cc1
",1.19294,0.844657130351,2.1785984711986863
"CN(CCc1ccncc1)C(=O)Cc1ccc(Br)cc1
",3.0877,0.832096539912,1.940619439116133
"Cc1csc([C@@H](C)NC(=O)C(=O)Nc2ccc(Br)c(C)c2)n1
",3.33834,0.7856753698960001,2.7419633511830384
"CCC[C@H]1C[C@@H]1N/C(=[NH+]/CC)N1CCN(C2CC2)C(=O)C1
",-0.4723,0.5527467706979999,4.306369269079212
"C[C@H]([NH2+][C@@H](C)C(C)(C)C)c1nc(-c2ccncc2)cs1
",3.2641,0.923355225486,3.969635854373907
"O=C(Nc1ccccc1C(F)(F)F)N1CCC[C@@H]1c1cccs1
",5.1359,0.775318358682,2.6060089977393464
"Cc1cc(C)cc(CCNc2ccc3nnnn3n2)c1
",1.7907400000000002,0.786576405211,2.4713667237734
"O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\Nc1ccccc1NC(=O)C(F)(F)F
",2.8943,0.504842901556,2.617475330235873
"O=S(=O)(NCCN1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1
",2.1775,0.8562915605660001,2.4867889224806166
"Cc1ccc2ncc(C[NH+]3CCCC[C@H]3CNC(=O)c3ccccc3)n2c1
",2.01012,0.732255980942,4.027869120758528
"Cc1nc(C)c(CNCC(=O)NCc2ccco2)s1
",1.7589400000000002,0.8515423421230001,2.3559874050629794
"COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1
",4.0255,0.601708655226,2.14456625936568
"CC(C)[C@H](NC(=O)c1cccc(-n2cnnn2)c1)c1nc2ccccc2[nH]1
",2.6657,0.566778725073,2.805225482461521
"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1[nH]nc(C2CC2)c1Cl
",3.7506,0.797209838935,2.9776119994036936
"C[C@@H](c1cccc(F)c1)n1c(=S)[nH]c2cnccc21
",3.84229,0.6969929761679999,2.9276802195720806
"CCOCc1ccc(NC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cc1
",3.8707,0.6738417394699999,2.5465063950080875
"Cc1ccc(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)c(C)n1
",3.09564,0.935565096613,2.89524304873952
"Cc1cc([N+](=O)[O-])ccc1C(=O)N[C@@H](C)c1noc(Cc2ccccc2)n1
",3.36802,0.518654100302,2.7189693161581894
"CC(=O)N1CCc2c(NCCCc3ccccc3)nc(N(C)C)[nH+]c2C1
",1.911,0.810042016443,3.211040300274472
"O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N1CCN(CCO)CC1
",0.6173,0.6026635152350001,2.458193598040131
"CCN(C(=O)c1cc(Cl)ccn1)c1ccc(Br)cn1
",3.5592,0.8373929659460001,2.3690527171094224
"COCCCNc1ncnc(N2CCCCCC2)c1N
",1.8876,0.779256708378,2.227488209184541
"Cc1ccc(Cl)c(-n2nnc(C(=O)Nc3ccccc3F)c2C)c1
",3.92894,0.756479441042,2.06423464095902
"Cc1c(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(C(F)(F)F)nn1C1CC[NH+](C)CC1
",2.17802,0.8480360820980001,4.396043273430894
"CC(C)(C)N1C[C@@H](NC(=O)N(CCO)[C@@H]2CCCc3ccccc32)CC1=O
",2.4673,0.8509722729279999,3.4633910837575552
"S=C(Nc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1
",4.1393,0.663996731158,2.075280041259792
"O=C(CSc1nncs1)Nc1c(Br)cc([N+](=O)[O-])cc1Br
",3.7021,0.408925736358,2.632422665525008
"Cc1cnn(CCC(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)[O-])C2)c1
",0.41142,0.796913243297,3.8549226242170938
"Cc1cc(Br)ccc1NC(=O)COc1ccc([N+](=O)[O-])cc1C
",3.99164,0.607133125844,1.8963375751716336
"C=C(C)CCC[C@@H](O)C1CC1
",2.5037,0.602413387301,3.0460736989937764
"N#Cc1cccc(C(=O)OCc2cnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
",3.47848,0.38407952898,2.3595486162827872
"Cc1ccc(C)c(-n2ncc3c2ncn2c(-c4ccccc4)nnc32)c1
",3.74704,0.476727393367,2.357989003633701
"CCN(CC)c1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1
",3.6416,0.714383351841,2.0824456215857388
"COc1ccc2cc3cc(C(=O)Nc4ccccc4OC)oc3nc2c1
",4.2505,0.572572408042,2.1680571817713528
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cccc2c1OCO2
",2.9859,0.846163720485,3.2155841624193084
"CC1([C@](C)(O)[C@H]2CCCC[NH2+]2)CC1
",0.6534,0.66123752634,5.238416871928359
"CCCCNC(=O)CN1CCN(c2ccc(C)cc2)C1=O
",2.15332,0.8187017482500001,1.994848835556029
"C[C@H](NC(=O)CN1C[C@@H](C)OC[C@H]1C)c1ccc2c(c1)CCCC2
",2.8518,0.916144873211,3.2719226562359762
"Cc1ccc(-c2ncccc2C(=O)Nc2ccc(Cl)cc2)s1
",5.02422,0.702486250646,1.9897607198241192
"CCC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](SC2CCCC2)C1
",0.6768,0.7863347277670001,5.059555262843574
"Cn1cc(C(=O)N2CCCCC2)cc(NC(=O)c2cccs2)c1=O
",2.3252,0.929149307767,2.193201808514905
"C[C@H]1CCc2ccccc2N1C(=O)[C@H]1CCCCC[C@@H]1[NH3+]
",2.5451,0.7913773059100001,3.708664377655502
"CCc1nn(C)c(CC)c1C[NH2+]Cc1cn(C)nc1-c1ccccc1
",2.209,0.720004026971,3.3208499360682997
"CC(C)CN1C(=O)N[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O
",2.0219,0.639361598368,2.940815845557541
"Cc1nc2ccccc2n1CC1CC[NH+](CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1
",-0.05708,0.751916693447,3.9515708078897145
"O=C(C1CCCCCC1)N1CCC[C@@H](Cn2cc(-c3cccnc3)nn2)C1
",3.5491,0.756976105266,2.8471257635266114
"CC(C)[C@H](CNC(=O)c1nc2ccccc2c(=O)[nH]1)Nc1ccccc1
",2.7896,0.634021812261,2.7499787142291736
"c1ccc2sc([C@H]3CCC[NH2+]C3)nc2c1
",1.7371,0.783454632641,3.805054651261736
"CCOCCN(C)S(=O)(=O)Cc1ccc(F)c(Cl)c1
",2.2772,0.727399473712,2.2787566358322096
"CCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4cc(C)cc(C)c4)c3c2=O)n1
",3.60904,0.363955952554,2.6954675167031197
"CCOC(=O)c1c(NCc2cccs2)c2ccc(F)cc2[nH]c1=O
",3.5175,0.677696397705,2.3542570121348145
"O=C(COc1ccc(Cl)cc1Cl)NCCc1cccs1
",3.7926,0.8486113379770001,1.878817009966335
"Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C#N)c(-c2nc3ccccc3[nH]2)c1
",4.816,0.483932374865,2.6684894471280334
"CC(C)(C)[C@H]1OCC[C@H]1CNC(=O)C1CC=CC1
",2.52,0.7815950444419999,3.66192824021914
"CC(C)(CNC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)c1ccccc1
",3.6403,0.655746461538,2.2859582565869485
"CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2cc(-c3ccc(Cl)cc3)on2)cc1
",4.0360000000000005,0.58625885237,2.230521331777636
"Cc1cc(CN2C[C@H](C)O[C@H](C)C2)no1
",1.59222,0.749333269379,3.05616035061356
"COc1ccc(CCNC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1OC
",2.72562,0.592213393322,2.2101640668203704
"O=C(OC[C@H]1CCCCO1)c1cc2c(nc3sccn32)s1
",3.3364,0.6814037188330001,3.1582737384979307
"COc1cc(C(=O)N(CCO)[C@H]2CCCc3ccccc32)nc(OC)n1
",2.0059,0.8555164111560001,3.0513851591356183
"CC(C)(C)c1ncc(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)cn1
",2.6946,0.817977784906,3.43828253640468
"C#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(S(N)(=O)=O)ccc21
",2.08,0.6322122547,2.842954246210088
"COc1ccc([C@H]2C[C@H](C(=O)NCc3ccccc3F)CN(C(=O)C3CCCC3)C2)cc1OC
",4.2816,0.631730037014,3.00528807952891
"Cc1cc(C(=O)N2CCN(CCOc3ccccc3)CC2)c(C)o1
",2.7332400000000003,0.8422830002989999,1.961228121715772
"CN(Cc1cccc(F)c1)c1ncnc2c1cnn2-c1ccccn1
",2.986,0.568337796453,2.40311804334208
"CNC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-n2ccnn2)cc1
",1.3019,0.895790324623,3.0865746081837973
"COCCn1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)n1
",2.1319,0.762823883078,2.103705690133598
"COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[NH+]1CCC[C@@H](C)C1
",1.8612,0.7294611543009999,4.256903742711558
"COc1ccc(-c2cc(=O)[nH]c(NN)n2)cc1OC
",0.7397,0.563933003307,2.395287259925098
"Cc1cc(NCCCO[C@H]2CCCc3ccccc32)n2ncnc2n1
",3.32892,0.686433066436,3.0486836210253148
"CCCc1cc(=O)c2ccc(C)c(C)c2[nH]1
",3.09744,0.8097237757060001,2.2992900837399386
"COc1ccc(-c2nc(CN3CCN(c4cc(C)cc(C)c4)C(=O)C3)c(C)o2)cc1OC
",4.13286,0.557775609846,2.4170294347036307
"COCCn1nc(C)c(Nc2nc(Cl)c(C(=O)OC)s2)c1C
",2.78644,0.8068279278589999,2.622431818725218
"CC(C)[C@H](C)SC1CCS(=O)(=O)CC1
",2.3413,0.754912654023,3.49006556929341
"O=C([O-])c1cn(C[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O
",-2.6652,0.6793179775470001,3.586225317611296
"O=C(NC1CCCC1)c1ccccc1OCCN1CCCS1(=O)=O
",1.7733,0.852770018348,2.3583940080033976
"CC(=O)Nc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1-c1ccccc1
",0.5481,0.835451680395,2.2407961156841765
"CO[C@H]1CCCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1
",2.2911,0.856778826401,2.808430823710511
"OC/C=C/c1c(F)c(F)c(F)c(F)c1F
",2.3876,0.464466328498,2.796686964957763
"Cc1cccc(C[S@](=O)CCC(=O)Nc2ccc3c(c2)OCO3)c1
",3.00122,0.8649513584790001,2.713057614039812
"COc1cc(/C=N\NC(=O)CC#N)c(Br)cc1OCc1ccccc1
",3.4004800000000004,0.55720310939,2.266958711799612
"Cc1c(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(C#N)n1C
",3.832,0.52540557514,2.7927386593287093
"Cc1nc(C)c(C(=O)Nc2c(F)cc(Br)cc2F)o1
",3.5844400000000003,0.892425897239,2.5082254141127525
"Cc1cccc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)c1
",2.00992,0.871405073582,2.0601999128339745
"CCOC[C@H](C)[NH2+]Cc1cc(F)cc(OC)c1
",1.3227,0.791162733069,3.713035773872845
"CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C2)c1
",1.5021,0.902893471588,2.3571734948502616
"Cc1cc(OC(C)(C)C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1Cl
",3.48952,0.8810942085250001,3.154538940644751
"CC(C)(C)OC(=O)N1CCC(CSc2cnc3cc([N+](=O)[O-])ccc3n2)CC1
",4.2772,0.408579309475,2.593767307976273
"C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1
",2.7392,0.92353092105,2.8408488131340945
"CCN(C)[C@@]1(C[NH3+])CCCN(Cc2ccccc2)C1
",1.2148,0.875922268407,3.305969963161825
"CNc1cc[nH+]c(CN(C)c2cccc(C)c2)c1
",2.48722,0.8913949590360001,3.4157131635484754
"C[C@H](NC[C@@](C)(O)c1ccc(F)cc1)c1ccc(NC(=O)NC2CC2)cc1
",3.6679,0.583881568528,2.8866636991421686
"CCCCc1nn2c(=O)cc(N3CCN(c4c(Cl)cccc4[N+](=O)[O-])CC3)[nH+]c2s1
",2.8009,0.420939431049,3.4273185576250684
"CC(=O)Nc1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)cc1
",3.0942,0.7250315442820001,2.5337606847482768
"CCCn1ccc(C[NH2+][C@H](CO)C(C)C)c1
",0.9784,0.723650580072,4.279910637176782
"COc1cc(F)c([N+](=O)[O-])c(N2CCC(C(=O)N[C@H](C)C(C)C)CC2)c1
",3.1196,0.60872716615,2.8482686043390637
"C[C@H]1C[C@H](C)CC(n2nnc3ccccc32)([NH+]2CCC(C(N)=O)CC2)C1
",1.3204,0.880330989719,4.4838025781191595
"Cc1cc(NC(=O)Nc2cccc(OC(F)F)c2C)no1
",3.53684,0.883417747671,2.240925052792912
"Cc1cccc(NC(=O)C[NH+]2CCC(C(=O)N(C)C)CC2)c1C
",0.6250399999999999,0.871049590213,3.3813485641826246
"CC(C)Cn1ncc(C(=O)NNC(=O)NC(C)C)c1C1CC1
",1.7689,0.729711486031,2.566598454970329
"COc1cc(C)c(/C=N/NC(=O)c2ccccc2O)cc1C(C)C
",3.5965199999999995,0.6350031164450001,2.2124237130809288
"Cc1ccccc1-n1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2
",1.97392,0.5764826681090001,3.0909817713572534
"O=C(Cc1cccc(OCc2cccnc2)c1)N[C@H]1CCc2[nH]ncc2C1
",2.5999,0.7044182720379999,2.8952065327573813
"CCCOc1ccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2cccc(C)c2)cc1
",2.94982,0.635668173646,3.5955966147883087
"CC(C)(C)c1nc(CN2CCN(C(=O)Nc3cccnc3)CC2)cs1
",3.1853,0.900891574394,2.350462720467
"CCN1CCO[C@H](C(=O)Cc2ccc(C(C)C)cc2)C1
",2.6423,0.824278842875,2.6972960641129937
"Cc1cc(C)n2nc(C)c(C(=O)NCCCCC(C)C)c2n1
",3.21066,0.820894565152,2.347887972571373
"Cc1cc(NC(=O)c2cccc(N)c2C)ccn1
",2.53294,0.7924396331829999,1.9419849644534537
"COCC(=O)Nc1ccc(C)c(C(N)=O)c1
",0.67882,0.799434307842,1.7404432875129119
"O=C(CCC1CCN(C(=O)c2c[nH]cn2)CC1)N1CCC(Cc2ccccc2)CC1
",3.5234,0.776676591787,2.515928578192737
"C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.7529,0.809431839626,3.8897321498447317
"COCCNC(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F
",2.9282,0.7255714656059999,3.56191803936326
"[NH3+]CCOCc1nc([C@H]2COc3ccccc3O2)no1
",0.3406,0.8104631260070001,3.5638438989053203
"Cn1cc[nH+]c1CN1CCc2[nH]c[nH+]c2[C@H]1c1c(F)cccc1Cl
",1.9216,0.7775040113580001,4.89185025618028
"COc1c(C)ccc(NCc2cc(F)c(O)c(F)c2)c1C
",3.90794,0.8680733857340001,2.2490282358167843
"Cc1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)c(C(=O)N(C)C)nn1C
",2.59882,0.8217261188959999,2.830953158990376
"CC[NH2+][C@H](CC[C@H]1CCCCO1)c1ccc(F)c(Br)c1
",3.5619,0.8179936827069999,3.983051297877772
"CC[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)oc1C)c1ccccc1O
",2.42502,0.8177310544670001,2.991316419610353
"COc1cc([N+](=O)[O-])c(C(=O)NCc2ccncc2)cc1SC
",2.6503,0.494222613405,2.2673039556661423
"CCC[NH+]1CCN(C[C@@](C)([NH3+])CC)CC1
",-0.9925,0.637242493584,5.565212925182939
"C[NH+](CC[C@@H]1CCC[C@@]1(CO)[NH2+]C1CC1)C1CC1
",-0.6894,0.577263824196,6.016240644753709
"CCn1c(S[C@H]2CC[C@](C#N)(NC(C)C)C2)n[nH]c1=O
",1.4962799999999998,0.8676439132799999,4.098566204024257
"CN1CCN(C(=O)CCn2ncc3c(Cl)cccc32)CC1
",1.8538,0.874600380019,2.171019005047554
"CC[NH+](CC)[C@@H]1N(c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1
",3.0879,0.67500604557,3.4883705263772367
"CO[C@@]1(C)C[C@H](NC(=O)C2(c3ccc(F)cc3F)CCOCC2)C1(C)C
",3.3328,0.871848352666,3.80074147595524
"CC(=O)c1csc(NC(=O)c2ccc3c(c2)OCCO3)n1
",2.3692,0.8814953544490001,2.1229728512014
"O=C(NCc1nncn1C1CC1)C1(c2cccc(F)c2)CCOCC1
",2.1167,0.905483507931,2.682958928484336
"CCn1cc[nH+]c1C[C@@](C)(N)c1ccccc1Br
",2.5012,0.925385167112,4.130344650757428
"CSc1nsc(NC(=O)c2cnc(-c3cccs3)s2)n1
",3.6973,0.713269748276,2.7597104903516505
"C[C@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccc1Br
",3.3808,0.733764844948,2.3916352435508497
"O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1Cl
",4.1506,0.7584121970300001,2.530566359837765
"C[C@H](NC(=O)CCn1ccccc1=O)C(=O)[O-]
",-1.507,0.713720718689,3.0585077798502165
"C[C@@H](NC(=O)CN1CCN(c2ccccc2O)CC1)c1ccccc1Cl
",3.045,0.835808245912,2.3929855749360343
"COc1cccc2c1CC[C@@H]2[NH2+]C[C@@H](C)[S@](C)=O
",1.0129,0.878109845527,4.57368187552294
"Cc1ccc2cc(C[C@@H](C#N)C(=O)Nc3c(C)cccc3C)c(=O)[nH]c2c1
",3.77434,0.721206306549,2.8760714942958416
"C[C@H]([NH3+])[C@H](c1ccsc1)N1CCO[C@H](C#N)C1
",0.64398,0.874160778406,4.626870800602348
"C[C@H]1CCNc2cc(Cl)c(Cl)cc2N1
",3.6094,0.694110896417,3.156112650694337
"C#CCCN1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)CC1
",1.91692,0.798158784297,2.6519767911522507
"O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2ccccc2F)o1
",5.1305,0.693274110361,1.9051539741572652
"Cc1nn2c(nnc3c(=O)n(-c4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1
",4.71062,0.395115955572,2.4625763209651548
"CN(C)c1ccc(NC(=O)NNc2ccc(F)c(F)c2F)c[nH+]1
",2.1326,0.5975824664580001,3.4340716411057013
"NNC(=O)Cc1csc2nc(-c3ccccc3)nn12
",0.9902,0.429194944119,2.4645334190489923
"CCCn1c(=O)ncc2c1cnn2[C@@H]1CCS(=O)(=O)C1
",0.3626,0.834198284507,3.4712342509261798
"OCCCc1nnc([S-])n1-c1ccccc1
",1.098,0.815395576622,2.8152367696627127
"C[C@H](NC(=O)Cc1cc(F)ccc1F)C(C)(C)C
",3.0581,0.873014798474,2.619163341428459
"CC1=C2[C@@H](NC(=O)C[C@@H]2c2cccc(C(F)(F)F)c2)N(C2=NC=NC3=NC=N[C@@H]32)N1
",1.9786,0.7385224858580001,4.771789857834826
"Cc1csc([C@@H](C)NC(=O)Nc2ncn(CC(=O)N(C)C)n2)n1
",1.0139200000000002,0.858965489003,3.127948338398686
"Cc1cccc(N2[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)NN[C@@H]2SC(C)C)c1
",1.2798200000000002,0.648523410874,4.12190374271156
"COc1cccc(C(=O)N2CCN(C(=O)Cc3csc(-c4ccccc4Cl)n3)CC2)c1
",3.9992,0.5624602740519999,2.1359579819083603
"NC(=O)C1CCN(C(=O)CCNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1
",0.4088,0.7303088352529999,2.630790214662808
"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)Nc2c(C)cccc2C)c1
",4.60974,0.678201744931,2.366915252690712
"Cc1cc(OC(C[NH+](C)C)C[NH+](C)C)nc2ccccc12
",-0.42038,0.7852551812199999,4.064353700007766
"COc1ccc(C)cc1[C@H](C)NC(=O)N(C)C[C@H](O)C1CC1
",2.47692,0.8478485566930001,3.069775994099769
"CC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(C)C1=O
",-0.4373,0.632050145442,3.3033130847292287
"CCC[NH+](C)C[C@H]1CCN(Cc2cn[nH]c2-c2cccc(C)c2)C1
",2.13172,0.820294983184,3.9753873172138987
"O=C(N[C@@H]1CCCN(Cc2ccccc2)C1=O)N1CCC[C@@H](CO)C1
",1.5915,0.87810548341,2.8829825888654064
"Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3csc([N+](=O)[O-])c3)C2)nc1
",1.79332,0.632064439432,4.3095610558209865
"CCOc1ccc([C@H](C)NC(=O)Nc2ccc(C#N)cc2)cc1OC
",3.84828,0.810721420792,2.350296504898198
"Cc1noc(C)c1C[C@H](C)NC(=O)c1cccc(C(=O)OC(C)(C)C)c1
",3.60774,0.804987935825,2.6897795933500515
"C[C@@H](OC(=O)COc1ccccc1)C(=O)NC1CC1
",1.2757,0.794170097867,2.161827776417752
"C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cccc(Br)c1
",3.0104,0.7573837759729999,2.7505889844629365
"COC[C@H]1CCC[NH+]1Cc1cccc(OC(F)(F)F)c1
",1.7789,0.899566572819,4.352196049179102
"O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccnc(-c2ccccc2)n1
",3.5105,0.580981653708,2.117469807991867
"CCC[NH2+][C@H](Cc1ccc(C)cn1)c1cccc(F)c1F
",2.92542,0.863349377358,3.702031958626627
"CC[C@@H](Cc1ccccc1)[NH2+][C@H](C)Cn1ncc2ccccc2c1=O
",2.3697,0.7205769458869999,3.627744127326944
"Cn1c(=O)c2ccccc2n2c(CN3CCCc4ccccc43)nnc12
",2.5340000000000003,0.559243970422,2.3647626878442285
"N#Cc1cc2cc3c(cc2nc1SCC(=O)NCc1ccccc1)OCCO3
",3.2861800000000003,0.660691829898,2.344486531529455
"Cc1ccccc1[C@@H]([NH2+]C(CO)CO)c1ccccc1
",1.00102,0.745002445745,3.4543176517358978
"Cc1cnccc1CCN[C@@H](C)c1sc(C(C)C)nc1C
",4.17164,0.836077063936,3.0740586276910498
"CNC(=O)CC1CCN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)CC1
",1.7339,0.5032240469420001,2.261984552241767
"O=[N+]([O-])c1ccc(-c2nc(CN3CCN(c4cccc[nH+]4)CC3)co2)cc1
",2.3861,0.508942198006,3.1350046375926466
"Cc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1
",3.20514,0.475534769889,2.615809142564112
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)C1
",0.8777,0.7616338829709999,3.916281755193285
"COc1cc(F)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)cc1OC
",3.1718,0.908043684074,2.585340900502596
"CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@](O)(C(F)(F)F)C1
",2.0675,0.669772532464,2.9897534838090336
"CCCCNC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H]2c3ccccc3C(=O)N12
",-0.1946,0.752640704472,4.2533589856466785
"C[NH2+]CC[C@H]1CCCC[NH+]1[C@@H]1CCO[C@]2(CCSC2)C1
",0.0618,0.7903562647419999,6.630692588090263
"Cn1c(C(=O)Nc2ccc3c(c2)COC3)cccc1=O
",1.6678,0.910027341051,2.35440324478415
"O=C1NC(=S)N(C2CC2)C(=O)/C1=C\Nc1ccccc1F
",1.5272,0.5097062686949999,2.453251047487873
"CCn1nc(C)cc1C(=O)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
",3.56262,0.52930584665,2.59878076952864
"CC[NH2+][C@]1(CO)CCC[C@H]1CCOc1cc(F)cc(F)c1
",1.8482,0.8124062138889999,4.200622202586383
"C[C@@H]1CC(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)C[C@@H](C)O1
",3.8471,0.762323666503,3.2960371608337433
"CC[C@@H](O)CN(CCn1c(=O)oc2cccnc21)c1ccccc1
",2.267,0.722104461267,2.9518616274177383
"O=C(NCCc1csc(-c2cccs2)n1)c1ccccc1
",3.8441,0.752656188591,1.9556513127398618
"NS(=O)(=O)C[C@H]1CCCN(c2nnnn2-c2ccccc2)C1
",0.1672,0.8814592384190001,2.9161714830511714
"CCN[C@]1(C#N)CC[C@@H](n2cc(C)cn2)C1
",1.7884,0.847153201938,3.913762520344788
"C[C@H]1C[C@@H](c2ccc(F)cc2)C[NH+]1CC(=O)NNC(=O)C1CCC1
",0.5339,0.7176347315989999,4.162392332740332
"C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(Cl)c1
",5.2518,0.739776114428,2.2396464260995383
"CC[NH2+][C@@H](Cc1cc(C)ccc1C)C(OC)OC
",1.41674,0.752584444926,3.8215451845093895
"O=C1C(=CNN2CCCCC2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
",3.2257,0.47257145957,2.434046789653093
"CCc1ccccc1N1C[C@H](C(=O)NCCNC(=O)C2CC2)CC1=O
",1.2443,0.740086194336,2.5285736477553407
"CCOc1ccc(C[NH2+]C[C@H](C)O)cc1
",0.5295,0.7333975409479999,3.5373098160969016
"CC(C)[C@@H]([NH2+]C[C@@](C)(O)C(C)C)c1ccccc1
",2.3541,0.7995062963930001,4.003613124834525
"CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[NH+]1CCCSCC1
",1.0562,0.804325417604,4.0778986877665035
"Cn1ncc(Cl)c1C(=O)N1CCCCC[C@H]1c1cc(-c2cccs2)on1
",4.5475,0.628850403724,3.1730174834599416
"CCc1nn(C)cc1C(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",2.3377,0.910605440172,3.4373830069256064
"O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCCO1
",1.6804,0.832610644481,2.654024421990684
"O=C(COc1ncnc2sccc12)Nc1ccc(C(F)(F)F)cc1
",3.7276,0.75417018707,2.232368098107665
"O=S(=O)([N-]c1ccc(F)c(F)c1F)c1ccc(F)c(F)c1
",3.7762,0.618736741451,3.2373279610915087
"CC(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2
",4.0362,0.706071908908,3.3816410729216546
"C[C@@H](CO)NC(=O)N[C@H](c1ccccc1)c1ccco1
",2.049,0.784436610585,2.827699071157124
"O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
",0.8432,0.50654832012,3.763200231321029
"C[C@@](O)(C1CC1)[C@@]1(C[NH3+])CCCc2ccccc21
",1.6636,0.8439599309810001,4.071987624834524
"COc1ccccc1CNC(=O)[C@@]1(C)Cn2c(cc3ccccc32)C(=O)N1CCc1ccc(C)cc1
",4.73192,0.396707929356,2.9266855724663063
"CCCNC(=O)CNC(=O)Nc1ccc(OC)c(F)c1
",1.482,0.746849001812,1.802159711475353
"CC1=NN(C)C(=O)/C1=C\c1c(C)nn(C)c1O
",0.66542,0.738703873201,3.099297351071325
"COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)o1
",3.3945,0.230025197195,5.197397325853932
"CCSCC[C@@H](C)N(C)C(=O)c1ccc(-n2cncn2)cc1C
",3.17942,0.7202890249230001,3.1105329881239623
"Cc1ccc([C@@H](C)N(C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1
",4.22982,0.858014477401,2.886825410118705
"CCOc1ccc2[nH]c(O)c(NC(C)=O)c2c1
",2.2306,0.763865628496,2.281811590023862
"O=C(CN1CCN(CCn2cc[nH+]c2)CC1)c1ccc(Cl)cc1
",1.4561,0.759126583327,2.990364801676476
"CCOC[C@H]1CCCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1
",4.3522,0.758265766252,2.7804382160465018
"Cc1noc2ncnc(NC(C)(C)CO)c12
",1.10902,0.8194107319239999,2.8327446291944867
"O=C(NC[C@@H](c1ccco1)N1CCOCC1)[C@@H]1COc2ccccc2O1
",1.6091,0.883112871505,3.106363014979596
"COc1ccc(NC(=O)c2ccc(Cn3cnc4ccccc4c3=O)cc2)c(OC)c1
",3.7143,0.5044950639670001,1.9410243604736177
"CSC[C@@](C)(O)CNC(=O)Nc1ccc(C(C)(C)C)cc1
",3.2196,0.7702834942360001,2.847029108933945
"CC[NH2+][C@@H](c1ccc(Br)c(C)c1)c1nc2c(s1)CCC2
",3.37542,0.880972452581,3.8872018622622124
"CC(C)(C)OC(=O)CNC(=O)Nc1cncc2ccccc12
",2.698,0.850394500618,2.157623735496971
"COC(=O)[C@@]1(NC(=O)c2cc3c(C)nn(C)c3s2)CCOC1
",1.00512,0.8644048422120001,3.2722965415991787
"COc1ccc(/C=C2\C(=O)N(c3c(C)cc(C)cc3C)C(=O)N=C2O)c(OC)c1OC
",4.14436,0.696749417888,2.767321835470529
"CCN1CCN(Cc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)C(=O)C1=O
",2.4607,0.757996212514,2.079985344078436
"CSC[C@H]([NH3+])Cc1cccc(O)c1
",0.9082,0.766542601601,3.584527436312801
"Cc1ccc(C(=O)N2N=C3c4ccccc4S(=O)(=O)N3[C@H]2[NH+]2CCCCC2)cc1
",1.16932,0.8163522206630001,4.025800244525848
"CCCCS(=O)(=O)NCC(=O)N[C@@H]1CCCn2c(C)nnc21
",0.25712,0.763977546574,3.1555099085600875
"CCCCCNC(=O)Cn1nc(C)c(N)c1C
",1.38854,0.7432726263230001,2.0932358126097874
"CCC[NH+](C)C[C@@H]1CCN(C(=O)CN2C(=O)c3ccc(C)cc3C2=O)C1
",0.36422,0.764036042436,3.8403127652293474
"CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)c1csnn1
",4.1147,0.597352444174,2.9391582950942063
"O=C(Nc1ccc(-n2ccnc2)c(F)c1)[C@@H]1CC(=O)N(CC(F)(F)F)C1
",2.3607,0.841331305791,2.945646021921481
"CCC[C@H]1CN(C(=O)[C@@H](C)CCC)CCO1
",2.4501,0.721452475069,3.067416016848285
"Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)O[C@H](C)C(=O)N2
",2.83732,0.6837625232369999,3.256813125335348
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccnc2ccnn12
",2.1099,0.752779371841,2.5210872842860517
"[NH3+]C[C@H](Cc1ccccc1)Nc1ccc(Cl)c(Br)c1
",3.3676,0.844085005944,3.0232776554695158
"O=C(Cc1ccccc1)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1
",4.0112,0.555612342049,2.3642967961472543
"Cc1ccccc1C(=O)NCC(=O)NCC[C@@H](O)c1ccccc1
",1.96472,0.731694815853,2.2650112142758942
"CCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
",3.5915,0.830837445081,2.5325974000924774
"O=C1CCCC[C@H]1Sc1nnc(N2CCCCC2)n1-c1ccccc1
",3.8614,0.8058692792129999,2.8000104401521337
"CC(=O)N[C@H](C(=O)Nc1nnc(CC(C)C)s1)C(C)C
",1.8358,0.844637604328,2.695162552812974
"CSCCc1nc(CSc2nnc(N)s2)n(C(C)(C)C)n1
",2.6646,0.803506894091,3.171565636347288
"O=C(CC1(O)CCCCC1)Nc1ccn(Cc2ccccc2)n1
",2.9552,0.883187753869,2.299710381469815
"O=C(c1ccccc1)C1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1
",1.7432,0.747265247778,3.514384252690712
"C[C@@H](NC(=O)N1CCC(C[NH+]2CCCC2)CC1)c1ccc(Cl)s1
",2.5628,0.85249754387,4.063901585151934
"O=C(CN1C(=O)COc2ccccc21)Nc1cn[nH]c1
",0.7738,0.878051091777,2.302579721120882
"N#Cc1cc(NCC(=O)Nc2ccnn2C2CCCC2)ccc1Cl
",3.5738800000000004,0.847647564446,2.431032135093698
"COc1ccc2[nH]c(C(=O)N3CCc4sc(C(=O)Nc5ccccc5)cc4C3)cc2n1
",4.0838,0.489736076741,2.491476011294706
"Cc1cc(CC(=O)N2CC[C@@]3(CCCN(C4CCCC4)C3=O)C2)on1
",2.3092200000000003,0.844342057024,3.5908996857076687
"CNC(=S)N1CC[NH+](CC/N=C/[C@H]2C(=O)N=C(S)N(c3ccc(C)cc3)C2=O)CC1
",-0.45418,0.255988439499,4.628690290470735
"C[C@@H](CNCc1ccco1)c1ccccc1
",3.1729,0.816510629207,2.273934033992731
"C[C@H](NC(=O)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1
",2.7015,0.8682242805339999,2.446250351052045
"C#Cc1c(C#N)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
",-1.65242,0.5741341413750001,4.181823815041159
"CCN(C(=O)c1ccc(C)c(NS(C)(=O)=O)c1)c1ccccc1
",3.03322,0.904850495572,1.9376562564903173
"C[C@H](CNC(=O)N1CC[C@H]([N+]2=CCCC2)C1)c1nc(-c2ccccc2)no1
",2.5011,0.8221793749099999,3.90109969524733
"CCN(Cc1ccccc1)C(=O)CS[C@H]1N=C2N=NC(C)=C2C(=N)N1c1cccc(C)c1
",4.9960900000000015,0.622590058906,3.6355045428165638
"CCCNC(=O)[C@@H]1CCCN(C(=O)NCC(C)(C)c2ccccc2Cl)C1
",3.5654,0.774073173189,2.7034498680753263
"C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.7203,0.430193508218,2.9170373926024684
"Oc1ccc(COc2ccc(F)cc2C#CCCCl)cc1
",4.0907,0.6553482895880001,2.265085158893708
"O=S(=O)([N-]c1cccc(-c2cnco2)c1)c1cccc(OC(F)(F)F)c1
",4.6343,0.612786216135,3.3117742734468014
"CN(C)C(=O)C1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1
",-0.3343,0.796468501682,3.386184813174862
"[NH3+]Cc1cccc(O[C@H]2CCOC3(CCCCC3)C2)c1
",2.6892,0.918391135195,3.9429860832536234
"CN([C@H]1CSCC(C)(C)C1)[C@@H]1CCCC[C@@H]1C[NH3+]
",2.2506,0.8553156080259999,4.708039413984479
"Cc1cc2nc(CSc3nnc(/N=C(\[O-])c4cccs4)s3)cc(=O)n2o1
",2.23982,0.285683601409,3.4822417971559667
"CS(=O)(=O)c1ccc(Sc2ccccc2)cc1
",3.2413,0.8395696491779999,1.7238463895328646
"O=C(C1CC1)N1CCC[C@@H](C(=O)N2C[C@H]3CCCC[C@H]3C2)C1
",2.2836,0.7865853929279999,3.1435448836408586
"CCC1(CNC(=O)N[C@H]2CCCC[C@@H]2OC)CCC1
",2.8235,0.7998495334000001,3.2471242367067497
"CN(C)c1ncc2c(n1)CCC[C@@H]2NC(=O)[C@@H]1C=c2cc(F)ccc2=[NH+]1
",-1.2616,0.761839292869,4.378135842152424
"O=Cc1ccc(-c2cnccc2C(=O)[O-])s1
",0.9861,0.750204131681,3.077868475348332
"C[C@@H](c1ccccc1F)N(C)C[C@@H]1CSc2ccccc21
",4.708,0.7688282853919999,3.189340742351701
"C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)N1CC[C@@H](C)[C@H]2CCCC[C@H]21
",3.2813,0.856240945263,3.8793044074139207
"O=C(NC1CC[NH+](Cc2cccc3[nH]ccc23)CC1)C1CCCCC1
",2.4117,0.786589545783,3.318527951353357
"CCCOc1cc(C)ccc1NC(=O)NCc1ccc(C(=O)N(C)C)cc1
",3.80732,0.75580948532,1.951383807991867
"CCc1ccc(CN/C(NCC(=O)N2CCCCC2)=[NH+]\C)s1
",0.0686,0.545390199867,3.1064112692746697
"CCOc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1
",4.2714,0.612560279642,1.9993863014983615
"Cc1ccc(N2C(=O)N(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)C(=O)[C@@H]2C)cc1
",3.11812,0.319861933474,3.1025884902654517
"C[C@H](c1noc(C2(C)CCCC2)n1)N1CC[NH2+]CC1
",0.8413,0.893593019773,4.510062224234085
"COCCn1cc(C(=O)Nc2cccc3[nH]ccc23)c2ccccc2c1=O
",3.3815,0.560976286203,2.2273928257433457
"S=c1[nH]ccc2c[nH]nc12
",1.62049,0.566645081873,3.603286342802834
"O=C(Cc1ccccc1Cl)Nc1nc2ccccc2nc1N1CCCC1
",4.0646,0.728131195811,2.090404793107385
"COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
",1.6054,0.625793988391,2.3735818127215005
"COc1ccc(C2=NN(CN3C(=O)C(=O)c4cc(Br)ccc43)[C@@H](c3ccccc3)C2)cc1
",4.7958,0.461483538435,2.933737555790213
"CC(C)(C)CC(=O)NNC(=O)c1cc(Cl)c[nH]1
",1.8653,0.71237928322,2.5026511972251733
"CN(C)c1ccc2cc(NC(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)ccc2n1
",3.0304,0.893315686632,2.7877954663238125
"O=C(Nc1ccccc1OC(F)(F)F)c1ccc(Br)o1
",4.1930000000000005,0.867546581738,2.071409501685144
"Cc1cc(NC(=O)[C@@H]2C[C@H]2C)nc2nc(C(F)(F)F)nn12
",2.04602,0.925114598132,3.3992485994945585
"O=C(N[C@@H]1CCCC[C@@H]1OC1CCCC1)c1cc(F)c([N+](=O)[O-])cc1F
",3.8732,0.611392126026,3.2271145565886736
"O=C(Nc1ccccc1)Nc1nc(C(=O)NC[C@H]2CCCO2)cs1
",2.6959,0.772593344724,2.4983009298544316
"O[C@H](c1ccccc1)[C@H](/C=C/c1ccccc1)n1nc2ccccc2n1
",4.4194,0.559457816939,3.1676619160784973
"Cc1nn(CC(C)C)c(Cl)c1C[NH+](C)[C@@H]1CCCc2c1cnn2C
",2.32672,0.899791861065,4.4174237720633975
"CC[C@H]1CN(c2ccc3nnnn3n2)[C@@H](CC)C[NH2+]1
",-0.5401,0.8362289386139999,4.667702429080413
"O=C([C@@H]1CCC(=O)N1C1CCCC1)N1CCNc2ccccc2C1
",2.3743,0.907821316741,2.9415519188654216
"CCC[NH+](Cc1cccc(N)c1)C1CC1
",1.2261,0.704178298607,4.2081197062067925
"COCCN1C(=O)C[C@@H](C(=O)[O-])[C@H]1c1cccc(F)c1
",0.1116,0.787869574384,3.424694036192088
"CN(C(=O)c1cccc(NC(=O)c2cccnc2Cl)c1)c1ccccc1
",4.2639,0.673804682185,1.9301400923742644
"Cc1cc2c(c(=O)n1C[C@H]1CCCO1)[C@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
",2.2826,0.832890945204,3.482668220847348
"CN1C[C@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1=O
",0.4493,0.8126263314740001,2.4108400036565065
"O[C@@H](CN1CC[NH+](Cc2c(F)cccc2Cl)CC1)c1ccccc1
",1.9132,0.867984181989,3.6586656407956646
"Cc1[nH]c(=O)ccc1C(=O)N(Cc1ccccc1)[C@H](C)CCO
",2.09662,0.860816034967,2.8134875554316534
"CC1(C)Cc2ccccc2C(C[n+]2ccccc2)=N1
",2.7981,0.7252767703280001,2.8211171952727683
"CSCC[C@H]1NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O
",3.1576,0.836131943653,2.7564279665676548
"Oc1ccc([C@@H]2CN[C@H](c3ccc(O)cc3)CN2)cc1
",2.073,0.677334446894,3.188268832430333
"Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)c12
",3.60502,0.491925893459,2.3777448193190143
"O=C(C[C@H](O)c1cccc(F)c1)NC[C@H]1C[NH+]2CCN1CC2
",-1.0519,0.684016777852,5.0280129856412055
"C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)NCc1cc2ccccc2[nH]1
",1.003,0.7110467878110001,3.6778158455575394
"Nn1c(SCc2ccccc2Cl)nnc(NCc2ccccc2)c1=O
",2.9099,0.505780060501,2.193412774638181
"COc1cc(F)c(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1OC
",3.1324,0.8868340771709999,2.0489646065158507
"Cn1nccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
",2.2985,0.946949657548,1.9395999128339716
"C[C@H](Sc1ccccn1)C(=O)Nc1ccccc1C(=O)N(C)C
",2.9027,0.849789589525,2.4499394785085773
"CNC(=O)C(C)(C)CNC(=O)c1cccc(OC)c1F
",1.3363,0.86547725994,2.3641665936497844
"COc1ccccc1N1CCCC2(CC[NH2+]CC2)C1=O
",1.1656,0.8913744360510001,3.714100563923529
"CC[C@H](O)c1ccn(C[C@@H]2Cc3cc(F)ccc3O2)c1
",3.0743,0.919016993099,3.4665241723716984
"C[C@@H]1CN(C(=O)C(=O)N2CCCC3(C2)OCCO3)c2ccccc21
",1.5022,0.683142413065,3.806503828771879
"O=C(Cn1ccccc1=O)Nc1ccc(-c2cn3ccsc3n2)cc1
",2.8632,0.61065366648,2.2901220475570447
"O=c1c(CN2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccccn2)coc2ccccc12
",1.0683,0.558434961697,4.078487146592165
"CC(C)OC(=O)c1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
",2.6799,0.685716956683,2.083891568331301
"CCc1ccc(CC(=O)NCC[C@H](O)c2ccccc2)cc1
",3.0314,0.815937860853,2.2000330215127093
"CC[C@@H]1CN(C)c2ccccc2C[NH+]1Cc1cncs1
",1.9566,0.936877211767,4.51476617991044
"Cc1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1F
",3.23122,0.849037265456,1.7925124419990688
"Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)Nc2cccc(C#N)c2)c(C)c1C
",3.4074800000000005,0.7618158434540001,2.3203250831242013
"CCC(=O)Nc1cccc(-c2noc([C@@H]3CCCN(C(=O)/C=C/c4ccccc4)C3)n2)c1
",4.5045,0.556305051208,2.7793635726205057
"CC[NH2+][C@H](c1ccc(C)c(C)c1)c1ccc(F)cn1
",2.51024,0.8967561811220001,3.5967569491318288
"C[C@@H](c1nc2c3cnn(C)c3ncn2n1)n1cc(Cl)cn1
",1.4702,0.565626776625,3.4578297682746033
"C1CC(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2nnc(C4CC4)o2)C3)C1
",1.2262,0.897769652151,5.375318168764231
"O=C(c1nnn(-c2ccccc2)c1CSc1ncccn1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",2.7708,0.31479559160500004,4.205208769660506
"CC[NH2+][C@@H](Cc1ccsc1)C1(C)CCCC1
",2.8228,0.80672009063,4.152290007806152
"CN(C(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
",3.1693,0.7569153949709999,3.915811944609121
"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(OC(F)F)c(F)c2)C1
",3.0605,0.815524504277,2.9597867091263343
"COc1ccc(CC(=O)Nc2c(C)nn(COc3ccc(F)cc3F)c2C)cc1
",4.00444,0.626890773881,2.2064803061366103
"CC/[NH+]=C(/NCc1c(C)cc(C)cc1C)N1CC[C@@H](O)C1
",0.22456,0.565020646276,3.7034116780889286
"Cc1nnc(C[NH+](C)[C@@H](C)c2ccccc2)o1
",1.15392,0.870641738253,4.0336969729908585
"Cc1nn(CCO)c(C)c1C[NH+]1CCC[C@@H](Oc2ccccc2Cl)C1
",1.77194,0.827038476673,4.1517968088004
"O=C(NCC1CC[NH2+]CC1)c1ccc([C@@H]2CC[NH2+]C2)cc1
",-0.5595,0.711500697682,4.4893179072324205
"COc1ccccc1[C@@H]([NH3+])[C@H](C)OC
",1.0131,0.7918632561329999,3.4982237804861653
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1
",1.6677400000000002,0.7185304671960001,3.2872154599856422
"O=Cc1cc(Cl)ccc1C(=O)[O-]
",0.516,0.640847239919,2.7802473306386077
"O=S1(=O)CC[C@H]([C@@H](Br)Cc2nc3ccccc3o2)C1
",2.5685,0.801490820641,3.40894247570046
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)Cc1ccccc1C)C2
",1.59274,0.922126865954,3.698907460582297
"COc1cccc([C@@H](CO)NC(=O)CSc2ccccc2)c1
",2.6371,0.768301426973,2.327424230303917
"COC(=O)C1=C(C)N(CC(C)C)C(=O)N[C@H]1c1ccsc1
",2.9174,0.862612414232,3.011689201472985
"C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O
",2.9509,0.60616005898,3.5435565079339733
"O=C(CSc1nc2ccccc2o1)Nc1ccc(I)cc1
",4.1632,0.498438440669,2.004765436321198
"CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2ccccc21
",4.52758,0.717620469817,2.8998002916953816
"Cc1n[n-]c(C(=O)N(C)CC(F)(F)F)n1
",0.37652,0.7397002774339999,4.065836077383799
"O=C(NNC(=O)c1sccc1C1CC1)c1cc(Br)c[nH]1
",2.7909,0.737336322603,2.593452883303525
"COc1c(F)cc(NC(=O)C(=O)N[C@H](C)c2cccc(C#N)c2)cc1F
",2.66098,0.8182248043179999,2.7370023328640603
"C=CCCC[C@@H](C)[NH+]1CCC[C@H](C(=O)N2CCOCC2)C1
",0.8849,0.592004853057,4.5234043776555035
"Cc1cc(N)nc(S[C@@H](C)C(=O)N2CCCC2)n1
",1.47022,0.668874662619,2.724912958449736
"Cc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)ccc1Br
",2.88012,0.799383674653,2.0023672521505524
"O=C1N=C(/C(=C\c2ccc3c(c2)OCCO3)C(=O)N2CCCC2)N=C2S[C@@H](c3ccccc3)C=C12
",4.2153,0.5820999337080001,3.7515094414009935
"COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1
",3.5102,0.5004754022110001,2.8883220288135814
"CCC(CC)NC(=O)C(=O)NNC(=O)c1ccc(Br)s1
",1.5764,0.566488621406,2.4618670774427187
"COc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1C
",2.2789200000000003,0.716947443145,2.7149988169620745
"Cc1cccc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1
",-0.12518,0.473159772786,4.8798677603508755
"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+](C)CC2CCCC2)CC1
",0.38368,0.786496923821,4.1860230487395205
"COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1C
",3.85772,0.667009864775,1.9638503498969104
"COc1ccc(C2=C[C@@H]([C@@H]3NN[C@H](SCC(=O)Nc4cccc(F)c4)N3N)N=N2)cc1
",2.2747,0.48622528218,4.200404573185281
"CCCn1nc(C(=O)Nc2ccc(Cl)cn2)ccc1=O
",1.954,0.939446731043,2.1332635975892402
"Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
",4.63094,0.494072554206,2.194028657784962
"C[NH+]1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1
",-0.5402399999999999,0.780790879184,3.82759569991762
"CCOc1cccc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)c1
",5.37184,0.419484543876,2.5543838760236106
"Cc1ccccc1-c1noc([C@@H](C)S(=O)(=O)CCC(=O)NC(C)C)n1
",2.43552,0.808181460154,2.9512133568697565
"CC(C)Cc1ccc(CN[C@H]2CCC(=O)N(C)C2=O)cc1
",2.1221,0.847616318875,2.5622092908210248
"CCCOc1cc(CN2CC[S@](=O)C(C)(C)C2)ccc1OC
",2.8269,0.8005882829269999,3.14658708384382
"O=C(c1ccnc(Cl)c1)N1CCc2c(cccc2N2CCOC2=O)C1
",2.8901,0.768972693758,2.510476236176641
"Cc1cccc([C@@H](C)[NH2+]C[C@@]2(O)CCOC2)c1
",0.77082,0.824416731146,4.145296972990858
"CN1CCO[C@@H](C(=O)NCc2ccc(Cn3ccccc3=O)cc2)C1
",0.8434,0.8893316857889999,2.735946614788308
"CNC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH+](C)C1)c1ccc(F)c(F)c1
",-0.2072,0.7408342078389999,4.235488771955408
"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",2.9981,0.78366000117,2.027207169238215
"C[C@H]1CC[C@@H](C)N(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1
",1.477,0.7899038736890001,3.0610783857897688
"CCN[C@H](c1ccc2c(c1)C[C@H](C)O2)C(F)(F)C(F)F
",3.5610000000000004,0.81736085782,3.608686250644303
"Cc1cnc(-c2cccc(NC(=O)N3CC[C@@H](C)[C@@H](O)C3)c2)o1
",2.88462,0.885838615573,3.162735829804609
"CC(C)C(=O)N[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
",0.2054,0.574341377663,4.694690304062575
"CCCc1nc(CNc2ccc(Cl)cc2[C@H](O)c2ccccc2)no1
",4.3693,0.6288846456189999,2.7528773840190777
"CC[C@@H](c1nc2c3c(C)c(C)n(-c4ccc(F)cc4)c3ncn2n1)N1C(=O)c2ccccc2C1=O
",4.57144,0.344932652572,3.224829721121273
"FC(F)(F)c1cc(N[C@@H]2CCC[NH2+]C2)nc(Cl)n1
",1.2865,0.812553672677,4.2653944969112745
"CC(C)C[C@H]1CCN(C(=O)[C@@H]2CCO[C@@H]2C)C1
",2.306,0.757286154606,3.612518877525428
"C#CCN/C(NCc1cn2c(C)cccc2[nH+]1)=[NH+]/CC
",-1.16928,0.392920168823,4.814818629399535
"Cc1ccc(-n2nc(C(C)C)cc2NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",4.4462199999999985,0.84356736339,3.2169377652293467
"Cc1nn(C)c(C)c1CNc1nc(Cl)ncc1F
",2.2315400000000003,0.870651108558,2.5291121292886185
"CC(=O)c1ccc(N(Cc2nc(C)c(C)o2)S(C)(=O)=O)cc1
",2.46024,0.789501358658,2.384798454970328
"O=C(NNC(=O)c1cccc(F)c1)C(=O)N1CCOCC1
",-0.5545,0.55902583617,2.1045314952691982
"Cc1ccc(C)c(OC(=O)[C@H]2CCO[C@@H]2C)c1
",2.63384,0.5807070425509999,3.1304099230726905
"Cn1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc2c(Cl)cccc21
",1.7486,0.920697833033,2.8220562404231466
"CCC(=O)N1c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2C[C@H]1C(=O)[O-]
",0.5248,0.7748670625740001,3.1696946405563664
"CC[NH+]1CCN([C@@H](C)CNC(=O)C2(c3cccc(F)c3)CCCC2)CC1
",1.3626,0.810548062881,3.9290928514433103
"Cc1cc(C(=O)N[C@H]2C[C@@H]2C)c(C)n1-c1cccc(Cl)c1
",3.88574,0.887027579613,2.7841969366836867
"Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c(C)c1
",3.49716,0.725973128964,2.1764112179204123
"CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(F)cc2)n[nH]1
",4.21242,0.612400294639,2.2811307368649083
"O=c1c2c3c(sc2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)CCCC3
",5.00739,0.5761393264729999,2.5921472801326857
"CN(C(=O)Cn1ncc2ccccc21)C1CCS(=O)CC1
",1.4058,0.8702594266410001,2.821645158893709
"[NH3+][C@@H](CC1CCCCC1)c1cccc(C(F)(F)F)c1F
",4.0979,0.7813881468449999,3.34401578938772
"CCc1nn(C)cc1CNCC(C)(C)c1ccccc1F
",3.189,0.871873872983,2.5857730634029927
"COc1cc(CN2C[C@H]3CCC[NH+]3C[C@H]2C)ccc1OC(C)C
",1.7338,0.902019543427,4.3505892284220185
"CCC(=O)CN1CCOCC1=O
",-0.1757,0.61080664788,2.570994708260983
"CCc1noc(C)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
",3.62572,0.7895571538330001,2.2747542695303284
"C[C@@H]1CN(Cc2ccncc2)CC[NH2+]1
",-0.1509,0.729085039201,3.84612512002613
"COc1ccc(CC[NH3+])cc1-c1ccc(C(N)=O)cc1
",1.2455,0.8679456684319999,2.3748567294573704
"CCOC(=O)C1=C(C)N=C(C)[C@H]1S(=O)(=O)[N-]c1ccc([NH+]2CCC(C)CC2)cc1
",2.6481,0.715270350546,4.984531646286738
"COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)c3cccc(N)c3C2=O)c1
",2.6766,0.630580290763,2.818571959301593
"CCCCN1C([O-])=C(C(=O)/N=c2\[nH]c3ccc(C)cc3s2)[C@@H](O)c2ccccc21
",2.89072,0.688774180217,3.720810956793305
"O[C@H]1C[C@H](Nc2ccccc2)OC[C@H]1O
",0.5667,0.678794725021,3.4325499940952278
"CCCS(=O)(=O)CCN1CCc2cc(Cl)cc(Cl)c2C1
",3.1763,0.816882575384,2.538261529657172
"Cc1ccc(-c2cc(CNC(=O)COc3cccc(C)c3C)on2)cc1
",3.96206,0.705555444937,2.053992067426238
"Cc1noc([C@H]2CCCN(Cc3ccccc3OCC(F)(F)F)C2)n1
",3.69872,0.795874491042,2.829101436023413
"Cc1nn(C)c(C)c1C(=O)C(=O)NC1(c2ccc(F)cc2F)CCCC1
",3.08354,0.664135991095,2.6955061958558595
"Cc1cc(C)cc([C@@H]2C[NH+]=C(N)N2c2cccc(Cl)c2)c1
",1.9134400000000005,0.895014448294,3.5419657265536135
"COc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@H](O)C(C)(C)C
",2.2004,0.717829924339,2.637557345784744
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccsc1
",2.9915,0.658568063926,3.06053307925429
"COc1ccc2nc(Cl)c([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1
",5.0298,0.368321120125,3.025868659469141
"CCOc1ccccc1/C=C/C(=O)Nc1cccc(OC)c1
",3.7458,0.802195174217,1.7749387418021405
"O=C(c1cccc2c1OCCO2)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",0.597,0.835840958308,4.6662380754325214
"COC(=O)[C@]1(c2ccccc2)N[C@H](CCn2cccn2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
",0.5445,0.611187065323,3.9085615331396037
"O=C(/N=C(/[N-]Cc1ccncc1)Nc1cccc(C(F)(F)F)c1)c1cccc(F)c1
",5.4217,0.340490913997,3.0572141232359282
"CC1(C)COC(CCCC(=O)c2ccc([N+](=O)[O-])cc2)OC1
",3.3469,0.448804300079,2.5635770772371966
"CC[NH2+][C@@H](CO)c1ccccc1C1CC1
",1.1807,0.7547894983660001,3.785742783129869
"CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)[C@H](C)c1cccc(OC)c1
",4.3112,0.695419924206,2.941001471315923
"C[C@](O)(CNC(=O)Cc1cccc(Cl)c1)c1ccc(F)cc1
",3.0455,0.878889380932,2.450997172116203
"Cc1cc(C(=O)NN(C)c2ccccc2)c(C)o1
",2.67764,0.8407928325139999,2.223560349068837
"CC(=O)Nc1nc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)cs1
",1.8781,0.7816621650579999,2.735267019717368
"NC(=O)COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
",3.9753,0.545333076828,2.3243670369058407
"c1nsnc1C[NH2+]C1CC1
",-0.2361,0.6783216549809999,4.942152125296203
"CC[NH+](CC(=O)NNc1cc(C#N)cc(Cl)n1)C1CC1
",0.11698,0.52757749697,4.357169076101005
"Cc1ccc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)[C@@H]3CCCCN3S(C)(=O)=O)nc12
",3.23924,0.686188003789,3.373013352459921
"Cc1ccc2c(c1)S[C@H](NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)N2
",2.63782,0.5365095008990001,3.1842165984880046
"C[C@H](Cc1cccs1)N(C)c1ccc(C=O)cc1[N+](=O)[O-]
",3.5362,0.454125640078,3.01920637304914
"COc1ccc2cc([C@@H]3NC(=O)c4c(sc5c4CCCC5)N3)c(Cl)nc2c1
",4.6912,0.586189390362,3.1735935297988007
"Cc1cc2c(cc1/C=C1/SC(=O)N(c3ccccc3)C1=O)OCO2
",3.96462,0.748466465314,2.287088322384667
"CCc1cc(CNC(=O)[C@H]2CN(CC)CCO2)on1
",0.5739,0.860839541997,2.9904007323925934
"Clc1ccc([C@@H]2CC[NH2+]C[C@H]2Cc2ccccc2)cc1
",3.2496,0.877588653227,3.554463347558688
"Cc1nc2c(Br)cc(S(=O)(=O)C(F)(F)F)cc2[nH]1
",2.92732,0.858437642438,2.778379092113028
"CN(CCC1CCCCC1)C(=O)CNC(=O)OC(C)(C)C
",2.9399,0.840969533285,2.2211148754928978
"CCn1nc(C)c(NC(=O)N[C@@H](c2ccc(F)cc2F)C(C)C)c1C
",4.31684,0.808731648294,2.8734112531350373
"COc1cc(C)c(C[NH+]2CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1C
",3.4670400000000003,0.721921306417,4.144025296428634
"FC(F)n1ccnc1CN1CCN(Cc2c(Cl)nc3sccn23)CC1
",2.9586,0.669344333203,2.8667973900227963
"CCOCC(=O)N[C@H](C)c1cccc(Br)c1
",2.6628,0.8999385803769999,2.303913434379579
"O=C(CCCc1cn[nH]c1)N1CCC[C@@H](CCc2ccc(F)cc2)C1
",3.7429,0.808325759982,2.7545218518799843
"COc1cccc2c1cc(C(=O)Nc1ccc(C(C)=O)cc1)n2C
",3.6418,0.726464392835,1.930017878616884
"O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC[C@@H]1CN1CCOCC1
",2.4721,0.8982749830940001,2.725682878911225
"Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)n1
",3.10392,0.8755086851799999,2.9560810570488787
"COC(=O)[C@H]1CC(=O)N(C)C12CC[NH+](Cc1nc3ccccc3nc1C)CC2
",0.50702,0.7974541356929999,4.576789343755519
"Cc1cc(F)ccc1CCNC1=[NH+]C[C@@H](C)CS1
",1.08572,0.868523039533,3.9756714380877436
"Cc1n[nH]c(C)c1CCC(=O)Nc1nnc(CC(C)C)s1
",2.64784,0.8560161479199999,2.497723461280975
"Nc1ccccc1N1CC(C(=O)[O-])C1
",-0.5451,0.66277472842,2.613822286096996
"C[NH+](CCNC(=O)c1cnc(C(C)(C)C)s1)C1CC1
",0.8475,0.854072284708,4.178096810823966
"Cc1cc(S(=O)(=O)[N-]c2cccc(C[S@](C)=O)c2)c(F)cc1F
",3.5458199999999995,0.801511327525,3.9238738612629187
"COc1ccccc1N1CCN(C(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)CC1
",2.4017,0.63196961961,2.1491833924528727
"C[C@H](c1ccccc1)N(C)C(=O)N[C@H]1CC(=O)N(C2CC2)C1
",2.1523,0.929439660866,2.97322340470528
"COCC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
",3.03412,0.8111997679590001,1.850669866927081
"Cc1nn(C(C)C)cc1-c1cnccc1C(=O)[O-]
",1.19792,0.8228679228810001,3.0485887383937986
"C=CCN(CC(=O)[O-])C(=O)[C@@]1([NH3+])CCOC1
",-2.8481,0.536134454534,4.748242959505617
"COCCNC(=O)NC(=O)[C@@H](C)SCc1ccco1
",1.3735,0.7479671947050001,2.7444138431811758
"CS[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1OCCC(C)C
",3.228,0.7688731742720001,3.3830056770792116
"Cc1noc(C)c1[C@@H](C)[NH2+]CCCS(C)(=O)=O
",0.35054,0.766498667013,4.160689652759915
"O=C(COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1)Nc1ccccc1F
",4.9381,0.535604382351,1.997473737705814
"Cc1cc(Br)c(O)c(C(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1
",2.25482,0.864120354285,3.068973755355138
"Cc1cc(SCC(=O)Nc2c(F)cccc2F)nc2ccccc12
",4.552219999999998,0.674988022954,2.0612988673384347
"COCc1ccc([C@H]2C[NH+]=C(N)N2Cc2cccs2)cc1
",0.8467,0.874265714157,3.5662241188420705
"CC(C)(C)[C@@H](O)[C@@]1(C[NH3+])CCOC1
",0.042,0.660667807358,4.68982166830845
"COc1ccccc1-c1ccc(N2CCC[C@@H]([NH3+])C2)nn1
",1.3629,0.934546975422,3.1223867922342525
"C[C@H](Oc1ccc(F)cc1)c1nnc(SCc2nc(-c3ccccc3)no2)o1
",4.691,0.396052701907,2.771499546163636
"C=CCNc1nc(-c2cn(C)nc2C)cc(C(F)(F)F)n1
",2.80222,0.8761238218780001,2.768346454440266
"COC[C@@H](C)NC(=O)/C(C#N)=C/c1cc(Cl)cc(Cl)c1
",3.05148,0.663410523157,2.8672137381056686
"CCc1ccc(C(=O)N(C)CCN2CC[NH2+]CC2)o1
",-0.207,0.8288831747840001,3.511430994806568
"Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(F)cc1
",4.14132,0.7042410728210001,3.4494130426505727
"CCOCc1ccccc1NC(=O)N[C@@H](C)c1c(C)noc1C
",3.71064,0.8273634246189999,2.8093661612008862
"O=C([C@H](Cl)S(=O)(=O)c1ccccc1)N1CCOCC1
",0.884,0.789793818731,2.719482928812526
"O=C(CCC[NH+]1CCN(c2ccccc2)CC1)NCc1cscn1
",0.9446,0.7969318476180001,3.371790983838338
"Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3CCN(CCc4ccccn4)CC3)C2)n1
",2.09174,0.758019292499,2.8014980585647127
"CN(Cc1ccc(O)cc1)C(=O)Cn1cc(Br)ccc1=O
",1.975,0.9212520188200002,2.1199621880714283
"C[C@@H](C(=O)/N=C1/NCCS1)c1ccsc1
",2.0706,0.8639058087739999,4.206347459848499
"CSCC(=O)Nc1ccc(C(=O)NCC(C)C)c(Cl)c1
",3.0273,0.8389734257279999,1.940715795391437
"CC(=O)c1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)cs1
",4.839,0.572078150538,2.7187110001974077
"CC[C@]1(C(C)C)NC(=O)N(CCCc2ccccc2)C1=O
",2.9758,0.810073883027,2.956681439362137
"CCc1nc([C@H](C)NC(=O)N[C@@H](C)c2cccc(N3CCCC3)c2)cs1
",4.4271,0.75483760288,3.0731901041066854
"C[C@@H](CS(=O)(=O)[N-]c1ccc2c(c1)C(=O)CCC2)c1ccccc1
",4.3443,0.777419432289,3.5783270513799663
"C[C@H](SCCC(=O)N1CCC[C@H]1C)c1ccccc1F
",4.0209,0.788196976208,3.0308798403878923
"Cn1cc2c(C(F)(F)F)cc(N3CCC([NH3+])CC3)nc2n1
",1.1978,0.8711007512729999,3.438810729185485
"COC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1
",2.4162,0.457152206973,1.9374865798380692
"C[C@@H]1N=NC=C1C(=O)NCc1ccc[nH+]c1N1CCOCC1
",0.6917,0.904002535609,4.387634841567653
"COc1c(C(=O)CCC=[N+](C)C)c([O-])c(OC)c2occc12
",1.8294,0.465357206336,3.648304895648296
"CCc1nccn1-c1nc2ccc(N)cc2o1
",2.1581,0.6844851154180001,2.65121038089864
"O=C(c1ncccc1O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CC[NH+]2CC1
",0.8012,0.801048283805,5.2050583210260815
"C[C@@H](CCCO)[NH2+][C@@H](C)c1ccc2ccccc2c1
",2.6252,0.8182573297869999,3.6570758090337936
"CSc1ccccc1C(=O)N1C[C@@H](C[NH+]2CCC(CO)CC2)[C@@H](CO)C1
",0.3762,0.639183163826,4.32195600847259
"CSCc1cccc(C(=O)NC[C@@H](C(C)C)[NH+]2CCCCCC2)c1
",2.7629,0.7891114913689999,3.8551340649546266
"NC(=O)c1cncc(N2CCC[C@@H](Oc3ccc(Cl)cn3)C2)n1
",1.6717,0.921743074577,3.0061896970400466
"C#Cc1cccc(NC(=O)C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)c1
",2.3204,0.634635839748,2.6960206155820217
"Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2C)cc1
",3.75154,0.683921087334,1.89235612378134
"CCN1C(=O)/C(=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c2cc(Br)ccc21
",1.5254,0.529032665547,3.4718068903336583
"C[C@H]1CCC[C@@H](NC(=O)c2ccc(Br)cc2[N+](=O)[O-])C1
",3.6658,0.655396030505,2.827977672555725
"CC1(C)CCCc2sc(C3([NH3+])CCC3)nc21
",2.3781,0.800666314507,3.922399174649031
"O=[N+]([O-])c1ccc(/C=C/c2nc3ccccc3[nH]2)cc1
",3.6415,0.564871499977,2.1237327715187586
"CC(C)c1ncc(C(=O)OC[C@H]2CC[NH+](Cc3ccccc3)C2)s1
",2.5283,0.817109845589,4.2143277854413235
"CC(=O)C[C@H]1CCCC[NH+]1CCCn1cc[nH+]c1
",0.1088,0.786172934672,5.84357148282269
"COC(C)(C)[C@H](N)c1c[nH+]ccc1N
",0.5077,0.753973463619,4.889298001725843
"O=C(COc1ccc2ccccc2c1)N1CCC(Cn2ccc3cccnc32)CC1
",4.5071,0.474501943821,2.3325530301452773
"COCC[C@]1(C)CC(=O)NC(=O)[C@@H]1C
",0.7118,0.6928211468809999,3.7807553375493
"Fc1cccc(OC[C@H]2CSc3ccccc32)c1F
",4.2331,0.797151308014,2.848420545912408
"O=C(Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",1.2256,0.797344898038,2.152052789678363
"CCCCN(C)C(=O)C1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
",4.15082,0.8187807800810001,2.0757649485512233
"O=C(NCc1nncn1C1CC1)[C@@H]1CCCN(C(=O)NC2CCCC2)C1
",1.5934,0.841440857053,2.9282174834599424
"O=C(C[NH+]1CCN(c2nccs2)CC1)N1CCC[C@H]2CCCC[C@@H]21
",1.0292,0.8983897909280001,4.2838704676213615
"[NH3+]C1CC(OC(=O)Nc2ccccc2C(F)(F)F)C1
",2.0268,0.871071956022,2.7962661380946536
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cnn(Cc2ccccc2)c1
",2.7975,0.419464281863,2.0577082242589833
"Cc1noc(-c2ccc(SCC(=O)Nc3cccc(C)c3C)nc2)n1
",3.78766,0.6811463301809999,2.2611686792969032
"CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(CC)cc5)no4)cnc32)cc1
",3.0366,0.37288550208,2.478989603090426
"COc1ccc(Cc2noc(-c3cnn(-c4ccccc4)c3)n2)cc1OC
",3.5303,0.510108930483,2.2165664681671355
"Cc1nc(C[NH+]2CCC[C@@H](NCc3nc(C)c(C)o3)C2)no1
",0.31996,0.846855357871,4.648917621963434
"COc1ccccc1CN(C)C(=O)c1ccc(CN2CCCC2=O)cc1
",3.0898,0.792764594593,1.9542585954927676
"COc1ccc(CC(=O)N[C@@H]2CCc3ccccc32)cc1
",3.0414,0.924604813861,2.179050600557078
"Cc1cc(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)nc(C)n1
",3.84734,0.722429432051,2.8083184077898142
"COc1ccc(-c2nc(SCC(C)C)nc([O-])c2C#N)cc1
",2.84558,0.618758527658,2.7912623231388376
"CC[C@H](COC)[NH2+][C@H]1CCCS[C@@H]1C
",1.2589,0.760404679778,5.1999743014953514
"CNc1ccc(S(=O)(=O)N[C@@H](C)c2c(C)noc2C)cc1
",2.37264,0.886156327167,2.808505395804969
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)O[C@@H](C)[C@H]2CCCO2)cc1
",2.59672,0.7762905123720001,3.420618131349097
"CC[NH2+][C@@H](c1cccc(C)n1)[C@H](C)CC
",2.06052,0.790125163146,4.1613798092037495
"CN(C(=O)CCC(F)(F)F)[C@@H]1CCN(c2ccccc2Cl)C1=O
",3.2462,0.824319289321,2.9465877570445578
"Cc1ncsc1CNC(=O)c1ccncc1C#CCO
",1.12032,0.8403549402830001,2.6865190342578344
"O=C(c1ccc2oc(=O)n(CC(=O)N3CCc4ccccc43)c2c1)N1CCCC1
",2.4198,0.687214078311,2.300147888554191
"Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)/C=C\c3ccc4c(c3)OCO4)s2)c1
",4.2663400000000005,0.290955454369,2.409286491559815
"O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
",3.5686,0.407023147644,2.4464272974439467
"NNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1
",1.111,0.504715887643,2.40877436081629
"C[C@@H](C(=O)NC[C@@H](C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1
",0.6552,0.72041038443,4.9201704143602045
"COc1ccccc1-n1c(-c2ccc(F)cc2)coc1=O
",3.2452,0.7298233642730001,2.1402528512013994
"CC(=O)c1ccc(N2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1
",4.5182,0.713995522852,1.8836486410940907
"COCCN(Cc1ccc2c(c1)OCO2)Cc1cnc2ncccn12
",2.1066,0.659036274924,2.639059760085168
"O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C1/C[C@@H](c2ccc(O)cc2)Sc2ccccc2N1
",5.2317,0.322777887892,3.152450539234524
"C[C@@H]1CO[C@@H](CO)CN1C(=O)C(C)(C)Cc1cccc(Cl)c1
",2.5169,0.923792037424,3.3981920175678284
"COc1nccc(N2C[C@@H](C)[C@](O)(C(C)C)C2)c1C#N
",1.80508,0.917046588173,3.83784009679815
"O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=CN21
",3.5739,0.51835441845,3.666826540129208
"Cn1c(N2CCC[C@]3(CCOC3)C2)nc2c1c(=O)[nH]c(=O)n2C
",-0.0328,0.821002117829,3.8425205893687635
"CC(C)N1C[C@@H](C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1=O
",2.056,0.852584483276,2.6179598019881496
"CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.133,0.8474995685600001,1.656821970049304
"C[C@@](O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1
",3.2842,0.8594465148229999,2.8184406460909948
"O=C([C@@H]1CCCN1C(=O)Nc1ccccc1Cc1ccccc1)N1CCOCC1
",3.1325,0.8565867634000001,2.5403422910831197
"C/C(=N\O)c1cc(F)ccc1OCc1ccn(C(C)C)n1
",3.3803,0.511566029525,2.4956417636682424
"CC(C)C(=O)/C(C#N)=c1\s/c(=C/c2c(Cl)cccc2Cl)c(=O)n1C
",2.48178,0.8201039757999999,2.95949530399002
"C[NH2+]CCc1ccccc1C1CC1
",1.2997,0.719974359803,3.1639985857676622
"N#CCCn1cc(C[NH2+][C@H]2CCS(=O)(=O)C2)c(-c2ccccc2)n1
",0.71428,0.849017570848,3.862695741130112
"Cc1nc(-c2cccc(CNC(=O)CCN3CCCC3=O)c2)n[nH]1
",1.4088200000000002,0.847794317316,2.311612068204065
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1
",-0.23858,0.651655063004,4.216465470004343
"O=C(Nc1ccc2c3c(cccc13)CC2)NC1CC[NH+](C2CC2)CC1
",2.2696,0.7926604235670001,3.4242377482946607
"Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(C[NH+]6CCCCC6)o5)nc34)c12
",3.96202,0.428845853888,3.949552809393456
"Cc1csc2c(NNc3c4ccccc4nc4ccccc34)ncnc12
",5.14012,0.332215506449,2.5428760429102137
"CCc1cnc(CN(C)C(=O)C2=Cc3ccccc3OC2)s1
",3.1399,0.8587224832960001,2.7149013791647794
"Cc1ccc([C@@H](C)NC(=O)N2CCCC[C@@H]2C2OCCO2)cc1F
",3.13212,0.910220902363,3.148300242651633
"C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
",3.1291,0.762820405148,2.7773946716757774
"Cc1cc(C)n(C[C@H]2CCC[NH+]2CCC(=O)Nc2cc(C)on2)n1
",0.87246,0.835624606254,4.394366532244392
"CC1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCC3)CC1
",3.2331,0.840550924734,2.129435754604144
"CCCOc1ccc(C(=O)Nc2ccccc2N)cc1
",3.3099,0.8047281691879999,1.5648591152294935
"CCc1nncn1CCNC(=O)N1CCC([NH+]2CCCC2)CC1
",-0.3068,0.80944719016,3.910352861377967
"O=[N+]([O-])c1c(Oc2ccc(Cl)cc2)ccc2nsnc12
",4.0452,0.519056973127,2.3559481840554053
"COc1cc(OC)c(OC)cc1/C=C/C(=O)Nc1ncc(C)s1
",3.12922,0.81113603143,2.2565883306661405
"CCNc1nccnc1-c1cc(OC)cc(OC)c1
",2.5926,0.891689982536,2.209897661473235
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",2.1956,0.640014481803,3.8164514742270734
"Cc1cccc(OCC(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)c1C
",2.20154,0.801060849876,3.7935411757676345
"CCCN(Cc1ncc(Cl)n1C)CC(C)(C)C[NH3+]
",1.5536,0.827099665378,3.502849079838069
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",3.2673,0.677372259859,2.0345296401863457
"CC(C)(C)OC(=O)Nc1cccc(CC(=O)N[C@@H]2[C@@H](CO)[C@H]3CC[C@@H]2C3)c1
",3.0993,0.729682426662,4.160680628222812
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",1.0511,0.772420323981,4.076163476719332
"CCCN[C@@]1(C(=O)[O-])CC[C@H]([NH+](C)CCC)C1
",-1.0481,0.62982939892,5.395641620000343
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",1.97588,0.8725028191449999,3.680057878819569
"CC(C)[C@@H](C)N(C(=O)NC[C@@]1(N2CCOCC2)CCSC1)C1CC1
",2.4128,0.7947812657719999,3.8132895585157502
"COc1cc(C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2)cc(OC)c1OC
",1.2329,0.652328418399,3.7736860215686647
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",5.6087,0.40781349695,2.5667755121456146
"O=C(CN1CCc2cc(Cl)cc(Cl)c2C1)N1CCCC1
",2.9739,0.8297110941339999,2.2102647832456874
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",2.6582,0.805057125478,2.2859268521010225
"C[C@H]1Cc2cc(F)c(F)c(F)c2[C@H]1Cl
",3.576,0.451844533025,3.7203524269463903
"O=C(NCCc1ccccc1)N1CCC[C@H]1C[C@@H](O)c1ccccc1
",3.5268,0.826869172418,2.7265367247979673
"O=c1[nH]c(Cn2ncc(Cl)c(Cl)c2=O)nc2c1oc1ccccc12
",2.5811,0.589432712606,2.7217278266144533
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",2.0664,0.837732252562,3.855867204250021
"C[C@@H](C#N)Sc1nnc(C23CC4CC(CC(C4)C2)C3)o1
",3.54158,0.777545023062,4.576896431996212
"CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](Sc2ccc(OC)cc2)C1
",0.4118,0.843190049249,4.415225719508774
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)N1[C@H](C(=O)[O-])CS[C@@H]1C1CC1
",-0.3928,0.745444195026,4.772492804154719
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",3.15674,0.8935491470579999,2.594877321522466
"COCCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2
",3.1318,0.732663660574,2.2070499985601546
"CC[C@H](CCO)CN1C(=O)c2ccc(Br)cc2C1=O
",2.4537,0.845447773224,2.7453567481716856
"C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.103,0.6831788119059999,2.7892145935717494
"CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3ccccc3)CO[C@H]12
",1.2539,0.712927785456,3.620423378555609
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",2.197,0.550873664157,2.668617768634462
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",2.7446,0.7174461444410001,2.2258114047751683
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",1.4456,0.850334922279,3.5788077477393463
"CCCNC(=O)CCC(=O)N1CCN(c2cccc(Cl)n2)CC1
",1.69,0.808039559894,2.115308767056675
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",2.8832,0.8313018467300001,2.811287238137698
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1
",1.1076,0.72592784505,4.227861774612855
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",2.6741200000000003,0.712690662517,2.275815060538834
"C/C(C(=O)[O-])=C(\C)c1ccc(C)c(F)c1
",1.67742,0.6976576925110001,2.7433402193956313
"C=CCc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)c(OC)c1
",2.6358,0.7188722225669999,2.2597504852663644
"C[C@@]([NH2+]CCCO)(C(=O)[O-])C(F)(F)F
",-1.9969,0.553132383341,4.872811348919188
"Cc1ccc(CN(C)c2ccc([N+](=O)[O-])c3cnccc23)o1
",3.68082,0.5274938669020001,2.4791987914299334
"Cc1sc(NC(=O)C[NH+]2C[C@H]3CC=CC[C@H]3C2)c(C)c1C
",2.09276,0.827330343847,4.890153282479491
"O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)c1ccccc1Cl
",3.5199,0.871537532393,2.5654076790580285
"Cc1nc(CN(C)[C@H]2CC[NH+](CCC(=O)NC3CCCCC3)C2)no1
",0.30602,0.757210974287,4.315967204250022
"O=S1(=O)N=C(CN2CCC[C@@H]2Cn2cccn2)Nc2ccccc21
",1.5604,0.917924666839,3.2854429078764102
"CNC(=O)c1cccc(C[NH+]2CC=C(c3ccc(Cl)cc3)CC2)c1
",2.5718,0.8781626520999999,3.5986495872839592
"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2cccc[n+]2[O-])C1
",2.8393,0.485227263541,4.365951194972859
"C[C@@H]([C@@H](C)NC(=O)C[C@H](O)c1cccc(F)c1)N1CCOCC1
",1.4746,0.8401052498010001,3.314158414812552
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",2.9987,0.84684040245,2.9767099116409685
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",1.55262,0.718275371486,2.2964438599637185
"CC(C)[C@H](C)NC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1
",2.841,0.882148046883,2.679835391970116
"CC(=O)N(C)C1CCN(c2ccccc2S(C)(=O)=O)CC1
",1.5372,0.8574735756180001,2.204278438245936
"C[C@@H](NCc1ccnc(OC2CCC2)c1)c1cccc([N+](=O)[O-])c1
",3.7719,0.600154817192,2.7152596305654844
"CCN(CC(C)(C)C[NH3+])c1ncc(C)cc1[N+](=O)[O-]
",1.39262,0.629590129772,3.3950510973706716
"C[C@@H](O)[C@H]1CCC[NH+](CC(=O)NCCc2ccccc2)C1
",0.021,0.711699345668,4.155668993040116
"Cc1cc(NC(=O)NC2(c3noc(C)n3)CCCC2)c2ncccc2c1
",3.82564,0.7247815624330001,2.7023839510021226
"O=S1(=O)C[C@H](N2CCc3ccccc3C2)[C@@H](S(=O)(=O)c2cccs2)C1
",1.7457,0.794979126628,3.39496993989466
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",0.9178,0.742173684585,2.956105152889989
"Cc1ccc(C(F)(F)F)cc1NCc1csnn1
",3.4774199999999995,0.909631699525,2.432939118299608
"O=C(CS)N1CC[NH+]2CCCC[C@@H]2C1
",-0.8042,0.575352615232,5.319676938380902
"C[C@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@H]3C1=O
",4.0355,0.473618158266,4.836008801242451
"CCOCC1CCN(C(=O)C(=O)Nc2ccc(SC)cc2)CC1
",2.6221,0.661174019353,2.235077997825904
"CC(=O)c1cccc(N/C=C2\C(=O)N(CCC3=c4ccccc4=[NH+]C3)C(=O)C(C#N)=C2C)c1
",0.34868000000000005,0.3926809435050001,3.4505373233137533
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",0.7251,0.8003184085289999,3.7681320003160788
"Cc1noc([C@@H](C)NC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)n1
",1.73616,0.870485316463,2.8842626987043936
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",1.47446,0.8097644805959999,2.8881231182996068
"COC[C@H]1CC[NH+](Cc2ccc(C(=O)[O-])cn2)C1
",-1.5037,0.7310531142059999,4.963685579585655
"CC1CC[NH+](C[C@@H](O)CN[C@H](C)c2nc3ccc(Cl)cc3n2C)CC1
",1.5530000000000002,0.734431042888,4.350936929524747
"O[C@H](CCc1ccc(Cl)cc1F)c1ccccc1
",4.1453,0.8458978162819999,2.2325927050560708
"CC(C)COc1ccc(NC(=O)N2CCC[C@H](C(=O)N(C)C)C2)cn1
",2.4485,0.8864647238590001,2.7786673505742616
"CC[C@@H](C)NC(=O)[C@H](C)O/N=C(/N)Cc1cccnc1
",1.2161,0.450949316643,3.2131575326955866
"CC(=O)[C@@]1(O)CC[C@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
",4.0368,0.726004830327,4.790917167755596
"CC(=O)N[C@@H](C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1)C1CCCC1
",0.8358,0.809536251008,2.895478627899081
"CC(=O)N[C@H](CC(=O)Nc1c(C)cccc1Cl)c1ccc(C)cc1
",4.16284,0.8219013569920001,2.370479231552734
"N#Cc1ncn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)n1
",-0.6873199999999999,0.780521171857,3.49849715526368
"COC(=O)[C@@]1(F)CCN(c2cncc(-n3nc(C)cc3C)n2)C1
",1.37054,0.804275525153,3.476746449662423
"CCc1n[nH]c(=O)c(CNC(=O)C=C2CCSCC2)c1CC
",1.9643,0.817595593549,3.3471181462686417
"C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)N[C@@H]1CCCC[C@H]1C
",3.9111,0.6498242725550001,3.2075206360095163
"C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)C(C)(C)CO1
",3.1186,0.7830163946619999,3.0437791637651426
"O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
",4.1239,0.308485836359,2.9480768699713416
"O=C(OCC(=O)N1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
",1.855,0.582137088557,2.1937808138934307
"Cc1ccc(CNC(=O)N2CCC[C@@H]([NH+](C)C)C2)c(OC[C@H]2CCOC2)c1
",1.22882,0.794635260413,3.8883080388025086
"O=C(c1cn[nH]c1)c1cc(Cl)ccc1O
",1.9997,0.7680781786800001,2.359319931990731
"Cc1c(N[C@H](C[C@H]2CCOC2)c2ccccc2)cc(C#N)cc1[N+](=O)[O-]
",4.3547,0.5911355767759999,3.280553097869679
"CC[C@@H]1CCCCN1C(=O)CSCCOC
",2.1571,0.6739192675910001,2.700146930883076
"COc1cc([C@H](O)C2CCC2)ccc1Cl
",3.1821,0.8455600967389999,2.4191405049202728
"NC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)o1
",3.1052,0.855163114065,3.11991679873952
"Nc1ccc2nc(COc3ccc(Cl)cc3)[nH]c2n1
",2.7725,0.76538335675,2.3009927197482942
"COc1ccc2c(c1)C[C@@H]([NH2+]Cc1cnn(C)c1C)CC2
",1.35802,0.932043772793,3.747426691351529
"C[C@@H](CC(=O)Nc1cnc(-c2ccccc2)s1)n1cccc1
",4.2014,0.736956359248,3.0088867646445774
"CCn1cnc(S(=O)(=O)N2CC[C@@H](CCl)C2)c1
",1.1524,0.785932598948,3.2292158066060686
"CC(C)COC[C@H](O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
",2.81,0.718253720686,2.8489384891111698
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1
",-0.7383,0.69695362533,3.8211217646895816
"Cc1nnsc1C(=O)N(Cc1ccsc1)Cc1ccccn1
",3.14562,0.711090672626,2.5530493187252183
"Cn1cc(C(=O)NCc2ccccc2OC(F)F)c(C(C)(C)C)n1
",3.249,0.896421079595,2.3784285436349895
"CCN(C)C(=O)c1cccc(OC(=O)C2(c3ccc(Cl)cc3)CC2)c1
",4.0691,0.576236026937,2.2279983933672782
"CC(C)c1ocnc1C[S@](=O)[C@H](C)C(=O)NC1CCCC1
",2.494,0.874774265333,3.7986014320068735
"C=CCOc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c1
",3.4168,0.478123084592,3.728238947975328
"CCN(C(=O)N[C@H]1CCCC[C@H]1OC)C1CCCC1
",2.9181,0.8441342014300001,3.0698424757004608
"O=C(CCCN1CCOC1=O)NCCc1ccccn1
",0.9727,0.817533957183,2.209836750298601
"CC(C)CCOc1ccccc1C[NH+]1CCC[C@@H](C[NH3+])C1
",1.1483,0.787438321397,4.533749203890164
"Cc1cnc(Cl)nc1N[C@@H](C)C(C)C
",2.89482,0.778710453731,2.984737086964927
"COc1ncccc1CN1CC(=O)NC1=O
",0.142,0.7561195960729999,2.417773090732947
"CCN(C(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1)c1ccccc1
",3.8223,0.7623959047509999,2.0849217971559693
"CCCc1cc([O-])nc(S[C@@H](C)C(=O)c2ccc(F)cc2F)n1
",3.1444,0.453892857899,3.3290032834536314
"COc1ccccc1/C=C/C=C(\C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1
",3.49888,0.465184885337,2.313467899692249
"C[C@H](OC(=O)c1cccc2ccccc12)c1ccccn1
",4.1528,0.6488752452709999,2.3650838918559423
"CC(C)[NH+]1CCN([C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])CC1
",0.5307,0.624442836635,3.633249437299785
"CCN(CC)[C@@H]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)C1
",2.3194,0.81922183169,4.275948112614748
"O[C@]1(C(F)(F)F)[C@H]2COc3ccccc3C2=NN1c1nc(-c2cccnc2)cs1
",3.6889,0.668620549025,3.7708253983990527
"COc1ccccc1CNC(=O)[C@H]1CC[C@H](C[NH3+])O1
",0.1009,0.8139294665919999,3.4121809372389222
"CC[C@H]1CN(C(=O)N2CCCCCC2)[C@@H](CC)C[NH2+]1
",1.4186,0.816563897006,4.171439911597896
"CC(C)c1ccc(C(=O)CN2C(=O)C(=O)N(C)C2=O)cc1
",1.4133,0.481734161888,2.098949114937664
"O=C1[C@@H]([NH+]2CCC(c3cc[nH]n3)CC2)CCCN1Cc1ccccc1
",1.3632,0.8933511268529999,4.213916053457749
"O=C(NC[C@@H](O)c1ccc(F)cc1)N[C@H]1CC(=O)N(C2CC2)C1
",0.9216,0.7654785759389999,2.9776843468164422
"O=C([O-])C[C@H](C1CCCCC1)N1Cc2ccccc2C1=O
",1.7313,0.8531113731409999,3.2212889990438365
"Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)c4snnc4C)CC3)c2)s1
",3.16434,0.675324159266,2.4863833645240057
"COC(=O)c1cccc(N2CCO[C@@H](c3ccc(C)o3)C2)n1
",2.3475200000000003,0.8117688726090001,2.9770330215127085
"COc1cc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1
",3.8497,0.772456177196,3.943976537210464
"O=C(N[C@H](CO)c1ccco1)c1ccc(F)cc1O
",1.5877,0.790536774841,2.712552014443876
"CCC[C@H]1CN(C(=O)CSC)C[C@@H]1Nc1cc(C)nc(N)n1
",1.76922,0.835945729779,3.554873089446769
"C[C@]1(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)Oc2ccccc2NC1=O
",2.7988,0.677607934228,2.8798681155820205
"CCc1noc(C)c1C(=O)Oc1ccc(OC)cc1
",2.77322,0.621613687501,2.0126474921457085
"CNc1cc(COc2cccc(Br)c2)ccc1[N+](=O)[O-]
",3.978,0.639077231056,2.041077883303526
"CCCC(=C/C([O-])=N/S(=O)(=O)c1ccccc1)CCC
",2.6607,0.5710066813970001,2.9117778932935363
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",1.4353,0.625888283224,2.2767054911817937
"CN(C)c1ccc(CNC(=O)NC2CCC([NH+]3CCCCC3)CC2)cc1
",1.9318,0.756765887853,3.3513494894636606
"COc1cc(C)c(C(=O)N2CCCc3cccc(OC)c32)cc1OC
",3.61382,0.83049328598,2.1619888185942258
"C=C(Cl)CCc1ccc(OC)c(OC)c1
",3.3889,0.7513948502429999,2.0014145446950984
"O=C(NC1CCN(C(=O)NC2CCCCCC2)CC1)c1ccccc1F
",3.4523,0.793022933162,2.009118104848275
"CC[C@@H](CSC)N(C)S(=O)(=O)N(C)C(C)C
",1.6448,0.710627803229,3.5228127001138443
"N#CC1([C@@H](O)c2ccc3ncccc3c2)CCOCC1
",2.58858,0.906410246232,3.3344366381940844
"Cc1nn(-c2ccccc2)c(C)c1CNc1ccc([N+](=O)[O-])cc1
",4.0094400000000014,0.5486004320929999,1.9841187768406956
"COCC[C@@H](C)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",1.6529,0.903285146926,2.7454368770279203
"CCOc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1
",3.3637,0.904545029044,2.4097618371330793
"CC[NH+](CC)C(C)(C)[C@@H](O)Cc1cc(F)cc(Br)c1
",2.1949,0.822096943989,4.032015706751569
"CC(C)CO[C@H]1CC[NH+](Cc2cccc(O)c2)C1
",1.222,0.833693370236,4.415638520762126
"COc1ccc(-c2ccc(C(=O)NCc3ccc(C(=O)[O-])cc3)o2)c([N+](=O)[O-])c1
",2.1569,0.479867649458,2.4736324428887464
"CO[C@H]1CCCC[C@H]1Nc1ncnc2ccc(F)cc12
",3.1384,0.921895210149,2.959716577788424
"Cc1ccc(CCN(Cc2ccco2)C(=O)Nc2cn[nH]c2)cc1
",3.58792,0.709430285024,2.3288437930010084
"O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",3.526,0.665969519875,2.6809879428183887
"C[C@H](C(=O)N1CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
",3.6459,0.7202872942649999,2.56824751918475
"CNc1cc[nH+]c(CN2CCC(C)(C)CC2)c1
",2.1644,0.8711166590200001,3.70746369722517
"O=C(c1nccc2ccccc12)N1CCC(CN2CCOCC2)CC1
",2.4192,0.861538145439,2.1729832528086583
"Cc1cccc(N2C[C@H](C(=O)N[C@@H](c3ccccn3)C(C)C)CC2=O)c1C
",3.56484,0.859764107678,3.026460006834477
"CSCC[C@@H](C)N(C)C(=O)NCCC1CC[NH+](C)CC1
",1.0842,0.748229361929,4.333993132045062
"CC[C@@H]1CN2CCCC[C@@H]2C[NH+]1[C@@H](C)C(C)C
",1.5625,0.792466685254,4.914816538744439
"Cn1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)n1
",3.8354,0.605124868854,2.3661950731630874
"O=C1CCCCN1C[NH+]1CCC[C@H](COc2ccccc2)C1
",1.3303,0.90018455061,3.9376713666802536
"CCN(Cc1ccccc1)C(=O)c1cccc2nscc12
",3.9586,0.704839116119,2.2414801904195585
"C[C@H](c1ccc(Cl)cc1Cl)[NH+](C)CCOc1ccc(S(N)(=O)=O)cc1
",2.2955,0.745222669348,3.6603605300418764
"CC(C)[NH2+]C1(Cc2cc(C(C)(C)O)on2)COC1
",0.1853,0.807259979322,4.134954849068838
"O=C(CSc1nnc2sc3ccccc3n12)Nc1ncc(Cl)cc1Cl
",4.3766,0.484524703314,2.4482858515612573
"CC(C)c1nn(C)c(Cl)c1C=O
",2.0094,0.666043844432,2.7099753083061007
"Cc1ccc([O-])c(CN(CC(C)C)C[C@H](O)c2ccc(F)cc2)[nH+]1
",2.21342,0.84787169948,4.021318392391893
"CCc1ccccc1NC(=O)C[NH+](C)C1CCN(c2cccc(F)c2)CC1
",2.5103,0.8187849757469999,3.4002414203697686
"CCOC(=O)c1nnnn1Cc1cccc(O)c1
",0.6037,0.811751550354,2.3222715345892
"Cc1cc(C(=O)OCc2nncn2C2CC2)c(C)n1Cc1cccs1
",3.49814,0.6201039944300001,2.645613966404161
"C[C@H](O)C[C@H]1CCCN1C(=O)c1cnn2cc(Br)cnc12
",1.8673,0.920523480468,3.4356386302265403
"CCn1c(=O)c2ccccc2n2c(COc3c(C)ccc(C)c3C)nnc12
",3.56836,0.5432539176,2.3812255569797216
"Cc1ccc2oc(-c3cc(NC(=O)c4ccc(C#N)cc4F)cc(C)c3O)nc2c1
",5.08032,0.447708056226,2.4560157909799494
"Cn1nccc1C[NH+](Cc1ccccc1)CC1(O)CCCC1
",1.3103,0.8540807686949999,3.8827088800291927
"C[C@H](CNC(=O)N1CCS(=O)(=O)CC1)Oc1ccccc1
",0.8939,0.909483185183,2.7461826757061547
"CCC1CC[NH+]([C@@H]2CCC[C@](NC)(C(N)=O)C2)CC1
",0.0774,0.6944604718709999,4.959585194616763
"CCC([NH3+])(CC)CN(C)Cc1ccccc1C
",2.22752,0.807212899474,2.9804552106030986
"CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
",2.9847,0.569783177702,2.306082005407413
"Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)o3)C2=O)cc1
",3.57144,0.826674707216,2.132039587824993
"C[C@H]1CCc2ccccc2N1C(=O)CSc1nn(-c2ccccc2)c(=S)s1
",5.12329,0.422009473008,2.8507828789112253
"O=C(Nc1ccc(Oc2ccc(F)cc2)c2ccncc12)c1cnccn1
",4.2085,0.566488862553,2.196633264661779
"C[C@@H](C(=O)NCC1CCCCC1)[S@@](=O)Cc1cccc(F)c1
",3.1594,0.860912947405,3.0719195361782496
"COc1cccc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1
",1.6113,0.469207828768,2.1712385445181472
"Cc1nnc(NC(=O)NCCCN(C)c2ccccc2)s1
",2.49452,0.803649920623,2.138630543509093
"Fc1cccnc1N1CC[C@@H](NCc2ncc(-c3ccccc3)s2)C1
",3.7127,0.7369676342329999,2.8497293590710537
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc([S@](C)=O)cc1
",2.2757,0.890522827663,2.8709557045704805
"CCCC(=O)NCc1ccc(C)cc1OC[C@H]1CCOC1
",2.82662,0.8343555682089999,2.5909913067361448
"c1coc(C[NH2+]Cc2ccc3[nH]ccc3c2)c1
",2.0245,0.706873236716,3.332814093152773
"O=c1cccc(-c2ccc(OC(F)(F)F)cc2)[nH]1
",2.9405,0.887802569665,2.107975425991913
"CCCN(CCC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
",2.1088,0.738127051892,2.187296721126476
"CC(C)C(=O)NCc1cc(=O)oc2ccc(C(C)(C)C)cc12
",3.3627,0.867551411734,2.208123878699144
"Cc1ccc(C2=NN=C(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)C2)cc1
",2.92172,0.724601453854,2.814634902759501
"Fc1ccccc1C[C@@H]1[NH+]2CCC(CC2)[C@@]12CO2
",0.8143,0.7790030884739999,5.728479722998859
"O=C(C1=C([O-])C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccc(F)cc1)c1ccccc1
",0.0853,0.7045261263699999,3.766032202047532
"COc1ccc(C)nc1NC(=O)CCCc1cc(F)ccc1F
",3.63822,0.8608042435259999,2.148400109512295
"Cc1ccccc1COC1CCN(C(=O)c2cccs2)CC1
",3.87792,0.829039804142,2.0467863379559894
"COC(=O)c1sc2nc(C)nc(NCCC(=O)NC(C)C)c2c1C
",2.4213400000000003,0.777339276893,2.413303809907177
"CC(C)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccccc2O)CC1
",2.4051,0.895662253496,2.4037109757613244
"Cc1ccc(OCCNC(=O)NCc2cc3ccccc3[nH]2)cc1
",3.3545199999999995,0.597640959251,2.011141814979029
"N#Cc1csc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1
",4.1867800000000015,0.581957056116,2.426548391076537
"COC1CCC(N(C)C(=O)c2cnn(CC(C)C)c2C2CC2)CC1
",3.4461,0.784061874282,2.7053530837102984
"O=C([O-])[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2
",-1.6684,0.747975416546,3.440873846067197
"CCC[NH+]1CCN(C(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)CC1
",-1.9989,0.621667855031,5.343593027201081
"COCc1c(C(=O)NNC(=O)c2cccc(N(C)C)c2)sc2cccc(F)c12
",3.3276,0.63206549531,2.3911732251360345
"CC[C@]1(N(C)C)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
",3.3277,0.7961313386040001,2.968229560328435
"COC(=O)c1ccccc1CN1CC[C@@H](Oc2cc[nH+]cc2)C1
",1.9406,0.7962713762710001,3.4876692503225843
"Cc1noc(C)c1CCCNC(=O)NCc1cccc(Br)c1
",3.4859400000000003,0.752482272324,2.1382863844820417
"C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)CC1
",0.3594,0.8160278714579999,3.614688143588811
"CC[NH+]1CCN(C[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)CC1
",0.1931,0.748382472528,3.843658714229173
"Cc1ncc(C[NH2+]CC(C)C)n1Cc1ccc(O)cc1
",1.66482,0.8485219031810001,3.23584271846836
"OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1C[NH+](C1CCOCC1)C2
",0.7158,0.7972883766769999,5.046126799175957
"COc1cc(-c2nc(Cl)nc3ccc(Cl)cc23)cc(OC)c1OC
",4.6294,0.603350847943,2.1595747098453586
"COCCNC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
",2.8985,0.855603321132,2.2363299505933494
"C[NH+](C)C[C@@H]1COCCN(Cc2cccn2-c2ccc(Cl)cn2)C1
",1.1186,0.8895630553030001,3.740219486949511
"O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(O)c1
",2.6574,0.5231758215919999,1.8086850261606688
"Cc1cc(C)n2nc(C)c(C(=O)N[C@@H](C(N)=O)c3ccccc3)c2n1
",1.61096,0.761325919082,2.7971228689689114
"Cc1ccc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1[N+](=O)[O-]
",4.80284,0.38506744614,2.071697566924602
"Cc1csc(NC(=O)NCCc2nc3ccccc3[nH]2)n1
",2.69202,0.689606650537,2.1772204174056893
"C[C@H]1CN(C(=O)c2ccc(-n3ccnn3)cc2)C[C@@H](C)S1
",2.2333,0.8555824435780001,3.301106896197856
"C[C@H](COc1ccccc1F)NC(=O)N1CCC(CN2CCOCC2)CC1
",2.3468,0.82529761213,2.6981006303905173
"C[C@@H](CC#N)Sc1ccccc1NC(=O)NCc1cccc2cccnc12
",4.95078,0.571394985419,2.8509905712189187
"Cc1ccc(S(=O)(=O)NCC2(C(N)=O)CCOCC2)c(C)c1
",0.8638399999999999,0.8513346230509999,2.542724126417527
"CCC(CC)n1ncc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c1C
",2.98902,0.802563077128,3.0722296321579794
"CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3)C2=O)cc1
",2.7517,0.6842616116399999,1.990236501615428
"Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1
",3.52964,0.494720433797,2.5675738127600045
"CCCn1cc(NC(=O)c2sc(-c3cnn(C)c3)nc2C)cn1
",2.71082,0.776433848963,2.509397997825904
"CCCN1C(=O)CCc2cc(NS(=O)(=O)c3cccc(C)c3)ccc21
",3.48502,0.869995074592,2.1216806867260924
"Cc1ccc([C@H](C)NC(=O)c2ccc(N)nc2)cc1F
",2.60232,0.9003342223399999,2.402303621555552
"Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1F
",3.20322,0.8892336471619999,1.5264724558612386
"Cc1ccccc1[C@@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)C(C)(C)C
",3.84312,0.854006278326,2.8159344834599427
"C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
",4.5743,0.3929424374,2.9095516706003655
"C[C@H](NC(=O)c1nnc2ccccc2n1)c1nc2ccccc2o1
",2.657,0.621383574151,2.8545466441401466
"CSc1cc(C(F)(F)F)nc(-c2ccncc2)n1
",3.2793,0.6099174716210001,2.5057948106072985
"C[C@@H](O)CCC(=O)NC1CC[NH+](CC(N)=O)CC1
",-2.2038,0.461552221695,4.362084901934821
"CCCn1c(C)nnc1SCC(=O)N1CCC[C@@H](C(N)=O)C1
",0.81252,0.793853926858,2.748766655092245
"CC[C@](C)(NS(=O)(=O)c1cccc2ccccc12)c1nc(C)cs1
",4.2084199999999985,0.71196749693,2.9518477003973236
"Cc1c(C(=O)N[C@@H]2C[C@@H]2C)cnn1-c1cccc(Cl)c1
",2.97232,0.934904941837,2.8187838264018796
"C[C@H]([NH2+][C@H](C)[C@@H]1CN(C)CCO1)C1CCCCC1
",1.2377,0.828450622606,4.409626997694887
"Cc1ccccc1-c1ccc(SCC(=O)N2CCCc3ccccc32)nn1
",4.52352,0.601442682394,2.235823138079501
"C[NH+](C)Cc1c(C(=O)NCC[C@@H](O)c2ccccc2)oc2ccccc12
",1.9308,0.6115693767670001,3.334832768283228
"Cc1ccccc1Nc1n[nH]c(N)n1
",1.43892,0.6741934554539999,2.165881354922908
"COCCOCCNC(=O)N[C@@H]1C[C@@H]1C
",0.35700000000000004,0.617436158312,2.9230068260893027
"CC(=O)N[C@@H](C)C(=O)N1CCCc2cc(F)ccc21
",1.6295,0.8898292677349999,2.5541387008344074
"CCOc1ccccc1-n1c(C)cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc12
",2.50172,0.519722220663,2.614687998444303
"CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)C1=O
",2.5618,0.353352597769,3.085295822682614
"CN(C)C(=O)C[NH+](C)Cc1nc(-c2cccs2)no1
",-0.099,0.856745046426,3.9550013613234114
"CCN(CC(C)(C)O)C1=NS(=O)(=O)c2ccccc21
",1.2283,0.915769458581,2.809381975198725
"COC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C
",2.52488,0.672653827069,2.962242781271332
"Cc1ccccc1SCC(=O)N[C@H]1CCc2c(O)cccc21
",3.59642,0.826830729487,2.5973890654687537
"O=C([O-])[C@H]1C[C@H](O)CN1C(=O)[C@@H]1CC(=O)N(C2CC2)C1
",-2.291,0.66492939692,3.8303988603070778
"COc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
",3.8754,0.776831372511,1.9489967971559672
"O=C(CC1CCCCC1)NNC(=O)Cn1ccnc1
",1.0009,0.807801207594,2.3072813910769643
"COCc1cccc(NC(=O)N[C@@H]2COc3c(cccc3OC)C2)c1
",2.9668,0.868020066638,2.6639139224806168
"CN/C(=N/[N+](=O)[O-])NC[C@@H]1CCOC1
",-0.6204,0.287011317737,3.6629990412268816
"NC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
",0.7528,0.8784725692470001,1.9474283459987247
"O=C([O-])C1CN(C(=O)c2c(F)cc(Br)cc2F)C1
",0.5492,0.815341677318,2.7991335929313585
"Cn1c(SCc2nc3ccccc3c(=O)n2Cc2ccco2)nc2ccccc21
",4.2168,0.395591558241,2.293883202064212
"CCc1nn2c(nnc3c(=O)n(Cc4cccnc4)ccc32)c1-c1ccc(F)cc1
",3.2510000000000003,0.455317027655,2.60410427146498
"Nc1[nH]nc(-c2ccc(Br)o2)c1-c1ccc2c(c1)OCO2
",3.4101,0.726279710492,2.739004276169874
"C[C@H](O)CN1CCN(C(=O)C(C)(C)c2ccccc2F)CC1
",1.6283,0.927133551264,2.7161356588753467
"CNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[C@H](C)C2
",1.32,0.7976838240549999,2.885858654922089
"Cc1nc(C)c(C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)o1
",4.19134,0.873475501984,2.989370904495175
"COc1c(CN2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)c(C)nn1C
",0.62622,0.9001089580130001,5.443892826941874
"CCOCC[NH+]1C[C@H](C)S[C@@H](C)C1
",0.4316,0.6816639514949999,5.318715333466821
"COC(=O)[C@]1(F)CCN(Cc2cnn3c2NCCC3)C1
",0.7857,0.844152351467,3.861720080885696
"O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1
",4.6216,0.4902844344100001,1.9343187563852453
"Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)n1
",3.94012,0.8503794549320001,2.488979581821276
"COc1ccccc1-n1c([O-])nc2nc(NCc3cc(F)cc(F)c3)ncc2c1=O
",2.1482,0.539351125182,2.8138573811544814
"COc1ccccc1CN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1nc(C)cs1
",3.91192,0.753863018762,3.125654692149164
"CCOc1cccc2c1OCC(C(=O)NNc1cc(F)c(F)c(F)c1)=C2
",3.4217,0.61763635823,2.6877470869346816
"COc1ccc(CN(Cc2cccs2)C(=O)c2ccc(F)cc2F)cc1OC
",4.8861,0.539694378466,2.09797833336763
"COc1cccc(OCC(=O)N(Cc2ccccn2)c2nc3c(C)cc(C)cc3s2)c1
",4.92894,0.395855435613,2.3362838246049904
"C#CCN(Cc1ccc(OCc2ccc(C)cc2)cc1)[C@@H]1CCS(=O)(=O)C1
",3.19632,0.678905681856,2.795734527262874
"CCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4ncccc43)c2=O)cc1
",3.35202,0.550489049863,2.290177736970353
"O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)/C=C/c1ccco1
",2.9225,0.875529249547,2.5063861274752828
"CN(Cc1cccs1)C(=O)NCCc1ccc(OC(F)F)cc1
",3.7336,0.810380355433,2.1485949209028288
"CC1(C)CCC[C@]1(C[NH3+])Nc1ccc(Br)cc1
",3.0518,0.874164517579,3.7873307002230887
"[NH3+][C@@H](Cc1cc(F)cc(Br)c1)c1ccc(Cl)cn1
",3.1623,0.909523078595,3.426323112295888
"COc1cccc2c1OC[C@H](C(=O)N[C@@H]1CCc3[nH+]c(C)cn3C1)C2
",1.30152,0.924671096763,4.157813358096175
"O=S(=O)(CCN1CCN(c2ccccc2)CC1)c1ccccc1
",2.2825,0.844866243422,1.780758601906097
"C[NH+](CC(=O)NC1CCC2(CC1)OCCO2)Cc1nccn1C(F)F
",0.0948,0.776056653749,4.651487930561406
"CN(CC(=O)OCc1nc2ccccc2o1)Cc1ccccc1
",3.003,0.6482901889079999,2.0252651461081608
"Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(=O)c1ccc(F)cc1
",1.32524,0.505396754644,2.542772119561448
"CCCCn1c(=O)n(C)c(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cnc21
",2.4853,0.677927378291,2.3821893714014313
"CCOc1ccc2c(c1)CN(C(=O)c1cnc([C@H]3CCCO3)s1)CC2
",3.5918,0.8171602551039999,3.019023221742998
"CCC(CC)NC(=O)C(=O)Nc1cc(NC(C)=O)ccc1Cl
",2.5417,0.7256178301010001,2.0815582985166152
"CCn1ccc(-c2nc(-c3ccc(-c4csc(C5CC5)n4)cc3)no2)n1
",4.6209,0.494406479127,2.5125758457389638
"CCc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4F)CC3)c2)no1
",3.6781,0.559089088624,2.5562171270113208
"Cc1nonc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
",3.84552,0.597510765701,2.0899939126782208
"COCCOC1CCN(c2ccc(C#N)c(Cl)c2)CC1
",2.84348,0.777922631081,2.2612453500473078
"O=C(COc1ccccc1)N1CCc2cc(F)ccc2C1
",2.7894,0.862310852505,1.8165326494359528
"O=C(NC[C@H]1CCCN(c2ncccn2)C1)N[C@@H]1CCN(c2ccccc2)C1=O
",1.7977,0.8127779149009999,3.103513536653427
"COC(=O)CCNC(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F
",2.4882,0.848633497236,2.8890274021832134
"Cc1ccc(/C=C/CC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1
",4.17672,0.6863149419600001,2.764560900889247
"COCc1cc(C(=O)N2CCC[C@@H](COC)C2)no1
",1.3196,0.8145026688629999,2.80812380931567
"C[C@H]([NH2+][C@@H]1CCN(c2ccccn2)C1)c1ccc(Br)c(F)c1
",2.8865,0.896766711753,3.891108830754641
"COc1cc[nH]/c(=N\S(=O)(=O)c2cc(C)c(F)cc2F)c1
",1.89952,0.946066083415,2.9818590050475557
"Cc1nccn1-c1cccc([C@H]2CCC[NH2+]2)n1
",0.97402,0.8459544104539999,4.1904296527599145
"CCO[C@H](CCNC(=O)c1ccc(F)cc1Cl)C(C)C
",3.6601,0.8121476179889999,2.7094034816954125
"O=C([O-])c1cccc2cccc([S@](=O)c3ccccc3CO)c12
",1.8623,0.7992712766879999,3.310388406023371
"O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1
",4.869,0.450996144069,2.1630529343716294
"CC(C)n1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O
",0.9335,0.8158747899809999,2.8666382841400857
"Cc1nc(C)n(CC(=O)N[C@@H](C)c2ccc(Br)cc2)n1
",2.53484,0.931127795816,2.5961799851919167
"Cc1ccc(S(=O)(=O)Oc2cccc3cccnc23)c([N+](=O)[O-])c1
",3.21912,0.402892479066,2.236119141533072
"COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(O)cc1O)N2
",3.9329,0.710758624628,3.3939927679594044
"CNC(=O)c1cccc(OC(=O)Cc2c[nH]c3ccccc23)c1
",2.6756,0.572498371879,1.9774964163304778
"c1ccc2c(c1)OC[C@@H]2CC1(C[NH2+]C2CC2)CC1
",2.0587,0.8464641706,4.146401928863936
"CCc1nn2c(c1-c1ccc(OC)c(OC)c1)NC(=O)[C@@H]2CC(=O)Nc1ccc(Cl)c(Cl)c1
",4.9585,0.468821012389,3.1579089992606217
"Cc1cc(C)n(-c2ccc(C(=O)N[C@H]3CCCn4c(C)nnc43)cc2F)n1
",2.79306,0.766382302588,3.0135334861986762
"Cc1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1
",3.02522,0.621930782755,2.1571549279680937
"O=C(c1ncoc1-c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",3.0898,0.665670371278,2.487519314820217
"Cc1ccc([C@H](O)C2(C[NH3+])CCOCC2)cc1C
",1.37554,0.860241840783,3.6117314199881965
"C[C@H](O)C[C@@H]1CCC[NH+]1Cc1ccccc1OCC(=O)N(C)C
",0.4718,0.783450340979,4.3991495205817825
"COc1cc(/C=N/NC(=O)c2ccccc2OC)c([N+](=O)[O-])cc1OC
",2.3845,0.461585362653,2.0990217971559666
"COCCOC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)C(=N)C2F)cc1
",3.98917,0.451135904309,3.7708783329158617
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2
",2.19552,0.7335055628730001,2.524960044662663
"O=C(C#Cc1ccccc1)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F
",3.6958,0.6734492736419999,3.057977282248689
"CC(=O)c1cc(-c2ccccc2)nnc1C
",2.65462,0.715942504223,1.8902192445791017
"CCCOC[C@@H](NC)c1ccc(Br)cc1C(F)(F)F
",4.155,0.755298944042,2.9088144578827912
"COc1ccc2nc(C(=O)NCC[C@H](O)c3ccccc3)ccc2c1
",3.0969,0.7164163028180001,2.409900460942154
"COc1ccc2nc(C)cc(C(=O)NC[C@]3(O)CCSC3)c2c1
",2.14962,0.900688887657,3.0481933764375717
"Cc1nc(CC(C)C)c(NC(=O)C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)s1
",0.77032,0.696030505392,4.356983890406593
"CCC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1C[NH+](CCCc1ccccc1)C2
",0.6511,0.765670447961,4.848140753221911
"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)CCC(C)(C)C)C1
",0.4076,0.7810054555789999,4.5354442009392715
"CN(C(=O)c1cn(C)nc1C(C)(C)C)C1CCC1
",2.3421,0.807487440502,2.584382692767692
"Cc1ccc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)cc1F
",3.80442,0.862004930569,2.217586447444249
"CC(C)[C@H]1CC[C@H](C)C[C@H]1OCC(=O)N[C@@H]1CCS(=O)(=O)C1
",1.7671,0.839267239861,3.6575379785750903
"CCN1C(=O)/C(=N\NC(=O)Cn2nnc3ccccc32)c2ccccc21
",1.3183,0.7278883303460001,2.3105451817713547
"CN(C)c1cccc(CNN)c1
",0.7159,0.520726216216,2.123554148820425
"O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1cccnc1
",2.4514,0.908241178576,2.3188658060057072
"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccccn2)c1
",3.8974,0.759884578947,2.9572601251776724
"Cc1ccc(S(=O)(=O)[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1C
",3.48214,0.8650210291429999,2.781365625604785
"C[NH2+][C@@H](C1CCCCC1)[C@H]1CCOC2(CCSCC2)C1
",2.8209,0.861018820913,4.969933823953927
"Cc1cc(C)n(-c2cccc(C(=O)NCc3cccc(OC[C@H]4CCCO4)c3)c2)n1
",3.97694,0.623382856357,2.6293664935779724
"Cc1ccc(CC(=O)N2CCO[C@H]([C@@H]3CCCO3)C2)cc1O
",1.64952,0.930037661796,3.178743995589805
"CCC(CC)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1
",3.6061,0.825929802406,1.947868859512296
"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(Cl)s1
",2.9777,0.668913939107,3.3135812535210434
"O=C1N=C(SCc2nnc([S-])n2-c2ccccc2)N=C2S[C@@H]3CCCCC3=C12
",3.687,0.678178067925,4.211903110891591
"Cc1n[nH]c(C)c1[C@@H]1CCC[NH+]1C[C@H](O)COc1ccc(Cl)cc1
",1.83964,0.749604255558,4.448988267095704
"COC(=O)[C@@H]1O[C@@]12CCCCC2(C)C
",1.8972,0.479795124383,4.168207823065442
"Cc1nc(NC(=O)c2cc3c([nH]c2=O)CCCC3)sc1-c1ccccc1
",3.93792,0.713214690933,2.386418412540584
"C=CCn1c([O-])c(C(=O)NCc2ccccc2OC)c(=O)c2ccccc21
",2.1997,0.682732630052,2.525859565076889
"Cc1ccccc1OC(=O)c1occc1C
",3.11564,0.5641829822259999,2.025951552271408
"C[C@@H](NC(=O)[C@@]1(C)CCCO1)c1ccc(Br)cc1
",3.1954,0.91686930222,3.0620740863729865
"C=CCN(C(=O)CCCc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
",2.51942,0.71854512903,2.785286834277807
"COc1ccc(C[C@@H]2CC(=O)N2)cc1
",1.1262,0.7364990340299999,2.331229810457652
"O=C(COc1cccc(I)c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.8903,0.624735760907,2.791644664625796
"C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
",3.2811,0.8144628733210001,2.2677123494406963
"CC(C)(C)CSC(=S)N1CCCCC1
",3.5365,0.620681740237,2.6053141889310036
"Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(F)c1
",4.539619999999998,0.700623000518,1.5764905435090937
"CCN(C)C(=O)[C@@H](C)NC(=O)c1cc(-c2cc(OC)ccc2OC)on1
",1.9554,0.81462399044,2.7820705885520334
"C=CCNC(=O)c1ccc2c(c1)CCCC2
",2.4812,0.7703686678530001,1.9684812512680647
"CS[C@@H](C#N)C(F)(F)F
",1.80388,0.580164036948,4.3162982110120485
"Cc1nc(COc2cccc(C(F)(F)F)c2)oc1C
",3.88924,0.8214072701189999,2.181656931690199
"CCCCc1nc(C)c(C(=O)N(CC(N)=O)C2CCCC2)s1
",2.6642200000000003,0.83462932462,2.4567778338576267
"CC(C)[C@](C)(CNC(=O)OC(C)(C)C)NC(=O)c1cc(Br)ccc1Cl
",4.7717,0.671521537595,2.954289928397776
"COC(=O)[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1
",1.02562,0.854608536281,2.6508112483370585
"CC(C)CCC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",3.7483,0.8381509753759999,2.7898503940652937
"CC(=O)O/N=C1\CCCC\C1=C/C(C)C
",3.0619,0.511508626427,3.093460698541252
"CC(C)CC(=O)N1CCC(NC(=O)N2C[C@H]3CCCC[C@@H]3C2)CC1
",2.8551,0.85573810301,3.0367613286244826
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",3.1297,0.8612463753569999,2.634642569341929
"CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O
",4.3341,0.590164545465,3.185470926893156
"COc1ccc(/N=C/c2cccc(O)c2)cc1
",3.1514,0.8069581516329999,1.928528748245581
"CCN(C(=O)c1n[nH]c(C(C)(C)C)n1)C1CCC([NH3+])CC1
",1.1174,0.886365330143,3.5609173046426963
"C[NH+]1C[C@@H](c2ccccc2)CC2(CC[NH+](Cc3cscn3)CC2)C1
",1.0104,0.865010924173,5.66393475197517
"COc1ccc(CN(CN2C(=O)C[C@@H]2c2ccccc2)C2CC2)cc1
",3.5907,0.706493930094,2.645115845557539
"CC[NH+]1CCN(Cc2ccccc2CNC(=O)c2csc(-c3ccc(O)cc3)n2)CC1
",2.1661,0.531686974541,3.1359298574485517
"Oc1cccc([C@H]2CN(Cc3cc(F)c(F)cc3F)CCO2)c1
",3.383,0.862022397158,2.753888050993785
"Cc1cccc(C(=O)N[C@H](C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)C(C)C)c1
",4.15332,0.63970063419,2.596960009640453
"CC[C@](C)(CO)NC(=O)[C@H]1CC[C@H](C[NH3+])O1
",-0.9469,0.598340157487,4.486398982124438
"C[C@@H](O)[C@@H]1CCCC[NH+]1Cc1cccc(Br)c1O
",1.4729,0.798768939783,4.744205567830631
"CC(C)C(=O)[C@H]1CCOC2(CCSCC2)C1
",2.9039,0.7383344434119999,4.1734500018024345
"Cc1n[nH]cc1CN1CCC[C@H](c2nccs2)C1
",2.55422,0.922439449988,3.4419376551115635
"Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1
",5.1466400000000005,0.243588130538,2.2792678962420894
"COc1cc(CN(C)C(=O)c2cnn(C)c2C)c(SC)cc1OC
",2.73982,0.7468657030079999,2.452607715232622
"CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2c(C)n[nH]c2C)C1=O
",1.82234,0.716047005658,2.855586406536865
"COC(=O)c1ccc(C)c(N[C@H]2CS[C@H](C)C2)c1
",3.08752,0.841887804237,3.243539009449909
"CC[NH+]1CC[C@H](N(C)C(=O)Nc2ccc(C(C)=O)c(C)c2)[C@H](C)C1
",1.97452,0.832988404016,4.352828294941161
"Cc1ccc(/C=C/CC(=O)N(C)[C@H]2CCCc3nc(C)sc32)cc1
",4.6992400000000005,0.77231698816,3.2705616667645803
"CC(C)SCCNC(=O)c1cnn2ccn(C)c12
",1.5442,0.843067587949,2.924748964453453
"O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(-c2cn[nH]c2)c1
",2.3584,0.535276617191,2.2639850612556724
"COc1ccc(Cl)c(NC(=O)N2CC[C@](O)(C(F)(F)F)C2)c1
",2.8796,0.864506836732,2.8962371191100282
"C[C@@H](CCO)S[C@@H](C)C(=O)Nc1c(N)cc(Cl)cc1Cl
",3.4067,0.6816273024789999,3.313535355627371
"C[C@H]1CN(CCC(=O)NC2CCCC2)CCN1c1nccs1
",2.1025,0.905443659297,2.879801668490732
"COC[C@H](C)NC(=O)c1ccc(C(=O)OC)cc1
",1.2379,0.8090457636599999,2.090521636628699
"CC(C)(C)OC(=O)NC[C@@H]1CCCC[NH+]1Cc1cnc2ccc(C#N)cn12
",1.66808,0.864529225785,4.477385958251482
"CCc1ccc(O[P@@](C)(=O)Nc2cc(Cl)ccc2Cl)cc1
",5.8696,0.679718541448,2.736723349176461
"Nc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1
",1.5619,0.600055483809,2.380335097421911
"C=C1C[C@H](c2cc(OC)c(OC)c(OC)c2)[NH+](C)C(C)(C)C1
",2.3968,0.8673460513160001,4.150691248337058
"Clc1cccc(-c2nc3c(c(N4CCC[C@H]4c4[nH]cc[nH+]4)n2)CCCC3)c1
",4.1595,0.7130081552709999,3.7759707635266113
"Cn1cc(CNc2ccc(CN3CCOC3=O)cc2)c(-c2ccccc2)n1
",3.6514,0.707852850495,2.2753442675829114
"CC(C)CC(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
",2.68,0.838653367451,2.8230756495275795
"COC(=O)c1ccc(C[NH+]2CCC[C@H](NS(C)(=O)=O)C2)cc1F
",-0.2912,0.744269098045,4.190839532256003
"CC[C@@H](C)C[C@@H]([NH3+])C(C)(C)N1CCOCC1
",1.1439,0.7776735476440001,4.064746062384144
"N/C(NCCc1ccccn1)=[NH+]\Cc1ccc(N2CCCC2)nc1
",-0.1956,0.522984979489,2.9959888169911033
"CC(C)CS(=O)(=O)CC(=O)N(Cc1ccccc1)c1ccccc1
",3.2906,0.760362732548,2.093483091016425
"CC(C)[C@H](C)S(=O)(=O)[C@H](C)C(=O)N1CCN(c2ccccc2)CC1
",2.1830000000000003,0.817502866611,3.0363846004657638
"COc1ccc(OC)c(CCNC(=O)N(C)C[C@H]2CCCO2)c1
",2.0667,0.838386736287,2.5753770450766247
"O=C(c1cccnc1)N1CCC(C(=O)N2CCOCC2)CC1
",0.7926,0.8235523877040001,1.9891949918021403
"Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCNC(=O)C2)c(C)c1
",2.72814,0.762732943971,2.2896706215857403
"Cc1ccc2cc(C(=O)OC[C@@H](C#N)Cc3cccs3)ccc2n1
",4.144,0.631593402075,2.995350590628441
"CC(=O)c1ccc(N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cc1
",2.1516,0.8726361561660001,3.6215111037240297
"Cc1cccc([C@H]2[C@@H](C(=O)[O-])CC(=O)N2C)c1
",0.26432,0.752271510921,3.4440538709841686
"COc1ccc(C2(CNC(=O)NC[C@@H]3CN4CCCC[C@@H]4CO3)CC2)cc1
",2.2793,0.8046362869210001,3.2553056873078496
"CC(=O)Nc1ccc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1
",4.2851,0.597158194082,2.1422339228480816
"CC[C@H](C)[C@@H](C[NH2+]C(C)C)S(C)(=O)=O
",0.4175,0.7229872631280001,4.727901224095189
"O=[N+]([O-])c1c(NCc2cccnc2)ncnc1Sc1ccccc1
",3.5431,0.40694948962,2.3222965402537543
"CCCc1cc(C(=O)NCc2cccc(-n3cccn3)c2)n(C)n1
",2.4883,0.7570550404559999,2.3422622354281444
"Cc1nc(SCC(=O)Nc2ccccc2C)c2oc3ccccc3c2n1
",4.7236400000000005,0.400930457161,2.211827643309814
"C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
",4.1122,0.584815324955,2.9500728717104003
"CCC1(CC)[C@@H](NC(=O)Cc2c(C)noc2C)[C@@H](C)[C@@H]1OC
",2.7898400000000003,0.872072299137,4.02851150684816
"COC(=O)[C@@]1(F)CCN(C(=O)[C@H]2Cc3cc(F)ccc3O2)C1
",1.2428,0.780475991638,3.47107208061953
"O=S(=O)(Nc1nc2c(Br)cccc2s1)c1ccc(Cl)cc1
",4.513,0.6689923254469999,2.0893734770162635
"CCCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(F)cc1N
",1.5597,0.8119636470139999,2.7052550913669524
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",2.36214,0.7220505091509999,3.2147753610816654
"CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
",0.9025,0.632387727063,4.114975649066075
"N#CCC1(CN2CCO[C@H](CC(=O)[O-])C2)CC1
",-0.47892,0.670423484188,3.815694693676445
"[S-]c1nnc(-c2cnccn2)n1Cc1ccc2c(c1)OCO2
",1.4179,0.683965908669,2.9508606352932656
"CCC[NH2+][C@@H](c1ccc(F)c(C)c1)[C@@H](C)c1ccncc1
",3.34732,0.851125737503,3.938505123055744
"COc1ccc(C2=NN(C(=O)c3cccnc3)[C@@H](c3ccccc3O)C2)cc1
",3.7873,0.732347472015,2.660102068573474
"CCCN(/C=N/c1sc2c(c1C#N)CCCC2)CCC
",4.28038,0.555255678042,3.012916605108037
"CN1CCN(C[C@H](CS)C(C)(C)C)C(=O)C1=O
",0.8791,0.6121584431970001,3.467388533878795
"C[C@@H](CNC(=O)CCc1cccc([N+](=O)[O-])c1)N1CCOCC1
",1.3643,0.611920498912,2.5910807137156784
"Fc1cccc2c1CN(c1ccc(OC(F)F)cn1)CC2
",3.3848,0.850502632693,2.358110543509092
"Cc1nn(C)c(C)c1CCC(=O)NC[C@@H](O)c1c(Cl)cccc1Cl
",3.1261400000000004,0.810338237392,2.7976783601164765
"O=C(Nc1cccc(F)c1F)N[C@@H]1CCSc2c(F)cccc21
",4.4625,0.811853471462,2.827873376437571
"CCCc1nc(N2CCN(CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1CCC2
",2.96538,0.7745168613869999,2.563161035390712
"COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)o2)cc1
",4.39847,0.5263196006440001,2.809423066997624
"C=CCN(CC=C)C(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2
",2.4588,0.7857367207979999,2.9816569491979266
"CC(=O)N1CCC(Cc2cccc(Nc3cnccn3)n2)CC1
",2.4162,0.938727501707,2.4527413803217097
"O=C(Nc1ccc(F)cn1)c1ccc(F)cc1F
",2.7512,0.887645833335,1.8640975798380683
"O[C@@H](CN1CC[NH+](CC2CC2)CC1)c1ccc(Br)cc1
",1.093,0.85120900535,3.9883176517358976
"[NH3+][C@@H]1CCCc2sc(-c3ncc[nH]3)nc21
",1.1525,0.767755599095,4.221050875037959
"Cn1ncc2c1CCC[C@@H]2NC(=O)NNc1cccc(F)c1F
",2.402,0.760573819324,3.0681595302837237
"CCc1ccc(Cn2cc(CC[NH3+])nn2)cc1
",0.6732,0.836712649122,2.697566738826428
"C[C@H]1CN(C(=O)Cc2cc3ccccc3[nH]c2=O)C[C@@H](C)O1
",1.7064,0.925334805973,2.9334959629772577
"N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)cc1Cl
",4.6536800000000005,0.514565104739,2.007735933190679
"Cc1ccc(CNC(=O)N2CCCN(c3ccccc3C#N)CC2)cc1F
",3.4277,0.8867244897840001,2.130782705094763
"C[C@@]1(c2noc([C@@H]3CNc4ccccc4O3)n2)CCCO1
",2.6408,0.912234657386,3.85003558106138
"Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(c4nc(C#N)c(C#N)nc42)C3(C)C)c(C)c1
",3.8046,0.820949851557,4.380234004698167
"COc1ccc([C@@H]2Nc3c(OC[C@@H]4CCCO4)cccc3[C@@H]3C=CC[C@H]32)cc1
",5.0795,0.708131941697,3.5499315358378367
"COc1ccc(S(=O)(=O)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
",2.3367400000000003,0.6165752099490001,2.3151783830596866
"CCN[C@@]1(C(N)=O)CCC[C@H]([NH+]2CC[C@H](N(C)C)C2)C1
",-1.0186,0.6360646890070001,5.232208248947604
"O=C(Nc1ccccc1)[C@@H]1CC(=O)n2c(nc3ccccc32)S1
",3.1796,0.775179926227,2.7047250482559946
"COC(=O)c1ccc(C(=O)NCC2(c3ccccc3OC)CCOCC2)cc1
",2.96,0.7692516273190001,2.167184083124201
"COc1cc(C2(C(=O)O[C@H]3CC[C@@H](S(C)(=O)=O)C3)CC2)ccc1C
",2.54412,0.760443790242,3.3933001034243433
"CCOc1ccc2nc(NC[C@@H]3CCCOC3)sc2c1
",3.5335,0.8938230217990001,2.687915085345997
"COc1cccc(N2CC(=O)N(NC(=O)c3sc4[nH+]c(C)cc(C)c4c3N)CC2=O)c1
",1.44324,0.642811287496,3.574281700024581
"C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC(C)(C)c1ccncc1
",1.7140799999999998,0.758199667642,2.839696600324949
"O=C(CSc1cccc2cccnc12)N/N=C1/C(=O)Nc2ccccc21
",2.7995,0.548704494458,2.491651756670139
"CC[NH+]1CCC(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)CC1
",1.25414,0.869901574569,3.7071928846004396
"CCCC(=O)Nc1sc(C(=O)Nc2cccc(Cl)c2)c(C)c1C(=O)OC
",4.487419999999998,0.676067906099,2.0711460658450256
"C[C@@H]([C@@H]1CCCC[NH2+]1)N1C(=O)C(C)(C)S1(=O)=O
",-0.5586,0.753777893706,5.237976011452396
"CC(C)[NH+]1CCC(C(=O)Nc2nnc(C(F)(F)F)s2)CC1
",1.1987,0.889421009982,3.744301110310712
"COCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)C(=O)CC3)C1
",2.62542,0.687210000233,3.058372505622988
"Cc1ccccc1C1(CNC(=O)NC[C@@H](C)C[C@H](C)O)CC1
",2.73282,0.721485377339,3.1983712483370583
"O=C(CCCOCc1ccccc1)N1CCC[C@@H](n2cc[nH+]c2)C1
",2.4627,0.732749598306,3.47269882182162
"COc1ccc(CN(C)C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)cc1
",3.7407,0.866695152243,3.5484087592256284
"Cc1ccc(C(=O)Nc2cccnc2Oc2ccccc2)cc1F
",4.57372,0.731328203657,1.8246849779030607
"CC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cc(C(C)C)n[nH]1
",3.2913,0.84781088153,3.719216362505241
"N#C[C@@]1([C@H](O)c2ccsc2)CCc2ccccc21
",3.18928,0.882132153941,3.742436275722098
"CC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(Cl)c2Cl)CC1
",2.0127,0.785101898582,2.1251463663804278
"C[C@@H](NC(=O)/C=C/c1cscn1)c1nc(-c2ccccc2)cs1
",4.1572,0.6816889714650001,2.999832051700311
"Nc1noc(-c2ccco2)c1Cl
",2.1702,0.7402112862019999,2.8404506111815935
"CCS(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)CC2CCCCC2)c1
",2.865,0.75504409375,2.2064044134341696
"NS(=O)(=O)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1
",2.4535,0.8376657771799999,1.7072011801138665
"COC(=O)c1cc(N)ccc1N1CCCCC1
",2.0457,0.631133701081,1.8642954279944028
"O=S(=O)(c1cccnc1)N1CCC[C@@H]1c1cccc(F)c1
",2.7465,0.871245266851,2.51488592212076
"Cc1nnc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)s1
",-1.12158,0.699450122339,2.423043155421309
"COc1ccc2c(C)cc(OCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc2c1
",4.46792,0.625946485169,2.2004187676750693
"CC[C@@H](CNC(=O)N[C@@H]1CCC[C@@H]1C(N)=O)c1ccccc1
",2.1334,0.7546805391689999,3.138733965526714
"N#Cc1c([O-])nc(SCC(=O)Nc2ccccc2C(N)=O)nc1-c1ccccc1
",1.91858,0.474165195035,2.5741829327782617
"COc1ccccc1N1/C(=N/C(=O)Cc2cccs2)S[C@H]2CS(=O)(=O)C[C@H]21
",2.6008,0.751852088122,3.4105096372041075
"CCO[C@@H]1CCCN(C(=O)Cc2csc(-c3ccoc3)n2)C1
",2.9731,0.841380534395,3.0043110434907305
"NC(=O)c1ccc(/C=C/C(=O)NCCSc2ccccc2)cc1
",2.7072,0.464568746731,1.9887055072395692
"N#Cc1nc2c(C#N)c3ccc4ccccc4n3c2nc1C#N
",2.6507400000000003,0.494034671173,2.8813796331136934
"O=C(COc1ccc(Br)cc1)Nc1nc(-c2cccs2)cs1
",4.6516,0.653952682316,2.004194270648295
"O=C1OCCN1C[C@H]1CN(c2ccccc2)C(=O)O1
",1.464,0.8354140560860001,2.7707562102480714
"O=C1CSc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(F)(F)F)cc2N1
",4.038,0.808580621124,3.318084966093247
"Cc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1cccc(N2CCCNC2=O)c1
",3.65692,0.861289363662,2.9500306113831933
"O=C(NCC1(c2ccccc2)CCC1)C(=O)Nc1cccc(OC(F)F)c1
",3.4646,0.7447757836059999,2.2537498484776983
"C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)c1
",3.2747,0.7979584391419999,3.1433593774165907
"C[NH2+]C[C@H](C)OCc1cccc(O)c1
",0.4905,0.734305743367,3.675066496848183
"COc1ccc(CN(C(=O)/C=C/c2cc(C)ccc2OC)C2CC2)cc1
",4.21662,0.673407405068,2.0935801743951683
"FC(F)SCc1ccc(CN2CC[C@H]3[C@H](CCC[NH+]3C3CC3)C2)o1
",2.767,0.840946557684,4.7963172066983
"NC(=O)CNC(=O)c1ccc(OCC(F)(F)C(F)F)nc1
",0.5759,0.733994591359,2.5187620270255757
"O=C(NCC1CCN(C(=O)c2ccccn2)CC1)C(=O)NC1CCCC1
",1.1088,0.7992681307680001,2.2100165663867384
"CCOc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1[N+](=O)[O-]
",3.3522,0.41911429101,2.053101986829308
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
",2.45292,0.86586089488,2.6884944773109485
"CC(=O)c1ccc(NC(=O)NC2CC[NH+](C)CC2)cc1C
",0.99622,0.7375269761609999,3.25662160451705
"COc1ccc(CN2Cc3ccccc3C[C@@H]2C(N)=O)cc1
",2.1074,0.943592888102,2.3616374171171053
"C[NH+]1CCC[C@@H](CCc2ncnn2-c2cccc(C(F)(F)F)c2)C1
",2.1434,0.92963288156,4.2331606498914525
"NC(=O)[C@@H]1CCCC[NH+]1Cc1nnc(-c2ccco2)o1
",-0.2477,0.829825175967,4.504426922616012
"COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c(C)c2c1
",3.54992,0.594875880266,2.2108515052656643
"Cc1cc(C)n2nc(SCC(=O)NCCSc3ccccc3)nc2n1
",2.74174,0.504481735574,2.3756300823304883
"Cc1sc2nc(CN(CCC#N)CCC(C)C)[nH]c(=O)c2c1C
",3.36322,0.827549695578,2.6710342784683387
"CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NC3CCCCCC3)C2=O)cc1
",3.5901,0.584939659407,2.6999058770559685
"CC[NH+]1CCC[C@H]1CN(C)[C@@H](C[NH3+])c1c(Cl)cccc1Cl
",1.2754,0.818064840053,5.1854691256661125
"COC(=O)c1occc1CN(CC(F)(F)F)C1CCCC1
",3.3731,0.7672326343829999,2.6075759811748758
"C[NH+](C)[C@@H]1CC[C@@H]([NH2+]Cc2cc(Cl)ccc2OC(F)F)C1
",1.0704,0.817663326794,5.013942811317219
"Brc1ccccc1C[NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",1.4069999999999998,0.848061682443,5.239462228220377
"CCC[NH+]1CCN(C(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1
",-0.0458,0.6496274611990001,3.3828177203360847
"O=C(NCCCn1cccn1)N1CCN(Cc2cccc(Cl)c2Cl)CC1
",3.1074,0.7541862765780001,2.2765851817713525
"O=C(Nc1nccs1)c1cc([C@@H]2CCN(C(=O)CC3CCCCC3)C2)nc2ccccc12
",5.2299,0.558547024326,2.900919641465869
"O=c1ccc(-c2ccncc2)nn1CCNS(=O)(=O)c1ccc(F)cc1F
",1.5619999999999998,0.693469104873,2.327159969935188
"O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(Cl)ccc1O
",3.1024,0.8836845126649999,1.9351502248044987
"CC(C)(C)n1ncc2c(=O)[nH]c(NCC3([NH+]4CCSCC4)CCCC3)nc21
",1.231,0.73930170907,4.274390297502356
"C[C@H](c1cccc(Cl)c1)N(C)C(=O)COc1ccc(C(N)=O)cc1
",3.0373,0.8635555032200001,2.381652658126161
"CC(C)[C@@H](NC(=O)CO/N=C(/N)c1cccs1)c1ccccc1
",2.8985,0.461324725013,2.7563611870884586
"NC(=O)[C@H]1CN(C(=O)CSc2ccccc2C(=O)[O-])c2ccccc2O1
",0.4217,0.778759288212,3.1048214961048317
"CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C)ccc3o1)OCO2
",3.3198199999999995,0.7236369441380001,2.375381897065049
"O=C(NCc1ccnc(OC2CCCCC2)c1)[C@@H]1COc2ccccc21
",3.5855,0.871237197678,2.8461393535898125
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N2CCC[C@@H]2c2ccc(OC)cc2)C1
",3.6215,0.829365493264,3.6229442979621806
"C[C@H](NC(=O)C(C)(C)C)C(=O)N(CCC(F)(F)F)C1CCC1
",2.8707,0.8394885795110001,3.0426055489852364
"COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)N2CCc3ccccc32)cc1
",4.4132,0.633189897206,2.808308312983294
"COC(=O)[C@]1(C)CCN(c2nn3c(C(F)(F)F)nnc3c(C)c2C)C1
",2.14934,0.769841306929,3.6046204379800426
"CCCn1/c(=N/C(=O)c2c(C)nn(-c3ccc(Br)cc3)c2C)[nH]c2ccccc21
",4.6855400000000005,0.466858655997,2.7962532892510588
"O=C([O-])c1cc(Cl)nc(I)c1C(F)(F)F
",1.7219,0.576883696046,3.5410197584800294
"Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3
",2.9297,0.589844247614,2.4158940783699308
"Cc1cc(Br)cc(C)c1OCC(=O)OCC1CC1
",3.39794,0.7661920949809999,2.146316838864756
"CC[NH+]1CCCN(C(=O)[C@@H]2CCC(=O)N(c3ccc(C)c(C)c3)C2)CC1
",1.18354,0.8929548233310001,3.9538536503716015
"Cn1c(SCC(=O)Nc2nccs2)nc2ccsc2c1=O
",2.1823,0.5845310135,2.4287628512014
"O=C(Nc1ccccc1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
",3.7474,0.7067803534029999,2.0932218198261867
"COC(=O)c1cccc(C(=O)OCC(F)(F)F)c1
",2.1923,0.7857413281550001,1.8876635029149915
"Cc1ccc(C(=O)NCCc2cccc3ccccc23)cc1S(N)(=O)=O
",2.76812,0.721456639012,1.9104259067450096
"CCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1
",1.49084,0.480997764349,2.611474407972713
"Cc1cn(-c2ccccc2)c(C)c1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
",2.39834,0.441187091952,2.8584358616537866
"O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCCC3)cc21)NCCc1c[nH]c[nH+]1
",1.2525,0.7318628185189999,3.2810984359212148
"Cc1nc(SCC(=O)N(C)c2ccccc2)c2c(C)c(C)sc2n1
",4.3716599999999985,0.49195348311,2.3597549624285943
"Cc1ccc(N2C[C@H](C(=O)NCCc3ccsc3)CC2=O)cc1C
",3.07674,0.896762870223,2.601387232375441
"C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",2.0378,0.796930430584,4.061584619900444
"C[C@@H](Cc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2)N1C(=O)c2ccccc2C1=O
",4.4989,0.3843419014940001,3.1603801192380083
"C[C@@H](SCc1ccnn1C)C(=O)Nc1cccc(Br)c1
",3.443,0.876022520174,2.8082754597173896
"Cc1ccc([C@@H]2C[C@@H]2[NH2+]Cc2c(C)nn(CCO)c2C)cc1C
",1.72858,0.859577714789,4.03268554873952
"Cc1cc(CNC(=O)[C@H](C)n2cnc3ccccc32)on1
",2.21012,0.799092168348,2.753572845197682
"C[C@H](C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1)c1ccc2ccccc2c1
",2.8473,0.689045267335,3.735428251604536
"CC(C)CN(C(=O)c1ccc(F)cc1)c1nnc(-c2ccncc2)s1
",4.042,0.667032528516,2.3330204669458734
"CNC(=O)[C@@H]1CCCCN1C(=O)CN1CCC([NH3+])CC1
",-1.1802,0.721018890772,3.2812946904866207
"Cc1n[nH]c(C)c1NC(=O)CC[C@H]1CCCO1
",1.92424,0.845321739129,2.7863090758368383
"CCS(=O)(=O)N1CCN(c2nccc(N3CCC[C@@H](O)C3)n2)CC1
",-0.0906,0.831785762955,2.904701485769106
"CS(=O)(=O)c1cccc(NCCc2cccc(F)c2)c1[N+](=O)[O-]
",2.792,0.6420760421289999,2.257440871874934
"CCOc1ccc(-n2nnnc2CNC(=O)Cc2ccc(Cl)cc2)cc1
",2.5733,0.688282502412,2.0160891817713527
"C[C@@H]([NH2+]Cc1cccc2c1OCCO2)c1ccc2c(c1)OCCO2
",2.0536,0.93754035026,3.531227099178066
"O=C(c1cnc2ccccn12)C(F)(F)[C@H](O)c1cccnc1
",2.2809,0.752307944288,3.2454150137140565
"COc1ccccc1/N=N/c1cc(CO)c(O)c(OC)c1
",3.3171,0.8118706024529999,2.46474505459123
"CC[C@H]1CCCCN1C(=O)[C@@H](C)[NH+](C)CC1CC[NH+](CCO)CC1
",-1.0321,0.5829018174580001,5.432361563509563
"O=C(Nc1ccccc1OC1CCCC1)c1cc[n+]([O-])cc1
",2.8937,0.691289391162,2.2641947514175254
"CC[NH2+][C@@H](Cc1nccs1)c1ccc(Cl)cc1
",2.6636,0.8834569377439999,3.7226588207347966
"Cc1nc(C2CC2)ncc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1
",4.16892,0.81021254538,2.7046576657092185
"O=C(CSc1ccccc1F)NCC(=O)Nc1ccc(F)c(F)c1
",2.9509,0.7771699098379999,1.9327581771243467
"COc1cc(F)c([C@@H](C)NC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC
",3.604,0.804910661795,3.1624208029929304
"Cc1cc(=O)n(Cc2cc(C(=O)[O-])oc2C)cc1[N+](=O)[O-]
",0.37814,0.606090722176,3.0959908731794226
"CCCCN(C(=O)Cn1nc2ccccn2c1=O)[C@@H](C)c1ccccc1
",2.8859,0.651607438354,2.752820917971377
"CC(=O)C[C@H]1CCC[NH+]1Cc1noc(C)n1
",-0.09558,0.799657553541,4.99339944342171
"C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(C)CC#N
",1.80008,0.832096571365,2.577691495341416
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCCC1
",2.2697,0.771858974913,2.5256606323547306
"CCN(C(=O)c1ccccc1C)[C@H](C)c1cccc(OC)c1
",4.22692,0.79331052517,2.3201759867441982
"CC(C)[C@H]1CCC[NH+]([C@@H](C)[C@@H](C)C[NH3+])CC1
",0.5939,0.719381389808,5.731581361495162
"C[C@@](O)(CNC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc(F)cc1
",1.3444,0.591953348359,2.8882288819023834
"O=C(CN1CCN(c2ncccn2)CC1)Nc1ccc(Br)cc1
",1.9998,0.8892579076520001,1.9003377063837077
"C[C@@H](NC(=O)N[C@H]1CCC[C@@H]1C(N)=O)c1cccc(OC(F)F)c1
",2.3022,0.742218195054,3.2507816031713936
"Cc1c(F)cccc1NC(=O)C(=O)N[C@H]1CC=CCC1
",2.29752,0.6440477719169999,2.790327382794312
"Cc1cccc(CNc2cc(C#N)ccc2C)n1
",3.18222,0.878543177351,2.062539407892368
"O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(Cc2ccsc2)CC1
",3.2353,0.755020546198,2.5218363720547536
"CCNC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3O2)c(C)c1
",2.68692,0.904634098345,2.4233379111084705
"CCOC(=O)C1=C(CN2CCC[C@@H](C)C2)NC(=O)NC1
",0.8483,0.761261533309,3.0305804047723344
"CCOc1ccc(NC(=O)c2cc3ccccc3s2)cc1S(=O)(=O)N(C)C
",3.8026,0.6573349740709999,2.136885346453408
"CC(C)Cn1cnnc1[C@@H]1CCCN1C(=O)c1ccc(F)cc1F
",3.1896,0.850061291569,2.910958148158516
"CN(Cc1ccsc1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O
",1.9449,0.7587065406550001,2.997823902384299
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)CN(C)c1ccccc1
",2.3188,0.875505112291,3.4602438910850277
"CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCc2nc3ccccc3c(=O)[nH]2)C1
",-1.3357,0.687124337255,4.216292333936306
"Cc1cc([C@H]2CCCN2CCc2ccc([N+](=O)[O-])cc2)no1
",3.27082,0.615320072932,2.7706923621720487
"O=C(c1cc2c(F)cccc2s1)N1CCO[C@@H](c2ccccc2)C1
",4.2541,0.668919026019,2.6357793913928944
"Cc1ccc(NC(=O)[C@@H]2C=C[C@@H]([NH3+])C2)cc1F
",1.25922,0.7535904930149999,3.783854112925392
"CCOc1ccc(/C=C2\Oc3cc(OC(=O)CC)ccc3C2=O)cc1
",4.0169,0.451362932351,2.240446252427997
"C[C@H](NC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Cl)s1
",3.6999,0.847326353812,2.6469125717419555
"C[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1/C([O-])=N/S(C)(=O)=O
",0.4867,0.658750686514,3.5586889940999544
"CCCC(=O)NCC(=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",1.5759999999999998,0.842162150633,2.637232507354732
"CC(C)c1ocnc1CN1C(=O)N[C@](C)(C2CC2)C1=O
",2.0185,0.858438715893,3.4828675842595143
"CCO[C@H]1C[C@@H](Nc2cc(C)nc(COC)n2)C12CCC2
",2.69102,0.869278823495,4.034887724613955
"CCCC(=O)N1C[C@H](C)C[C@H]1c1ccccc1F
",3.5353,0.7832893182100001,2.895405163296063
"CCS[C@@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C(C)C
",2.5869,0.827133504957,3.2976165398637796
"Cc1cc(C)cc(N2CC[C@H](C(=O)Nc3cn(C)c(=O)cc3C)C2=O)c1
",2.30216,0.8623211181910001,2.993080122679877
"C[C@@H](CC(F)(F)F)[NH2+]CCc1cccc(C(N)=O)c1
",1.2323,0.815399843809,3.6648090280185373
"C[C@H](O)[C@H]1CCC[NH+](CC(=O)NCc2ccc3c(c2)OCO3)C1
",-0.2928,0.7210043890889999,4.305445215511852
"CC(C)[C@H]1C(=O)NCCN1C(=O)NCc1ccnc(OC2CCC2)c1
",1.6789,0.856493203131,3.0965943070960016
"CCOC(=O)c1ccc(CNC(=O)c2cc(-c3csc(C)n3)c[nH]2)o1
",3.14632,0.650077396363,2.5064737713879097
"CCOc1ccc(C(=O)NCc2cccc(CN3CCCC3=O)c2)cc1
",3.1377,0.8215657517739999,1.8692627202328893
"Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3)S2)CC1
",4.440919999999998,0.671413008148,2.1934821748557742
"CC(C)c1[nH+]ccn1Cc1ccc(C(=O)[O-])cn1
",0.2324,0.792724106019,4.029389579838069
"COc1ccc(NC(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)cc1OC
",2.8958,0.708178940816,2.05297833336763
"CC(C)(C)c1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
",4.8231,0.508639636317,2.877827993954879
"COC(=O)c1occc1CSc1ncc(-c2ccccc2)n1C1CC1
",4.5569,0.458662637133,2.486441620792027
"C/C=C/C=C/C(=O)Nc1cccc(Oc2ccccc2)c1
",4.5497,0.6154978602100001,2.031527100886142
"COCCn1cc(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2c1=O
",4.0852,0.49944848069,2.3316588267139444
"COCCN(Cc1ccsc1)C(=O)c1ccc(C(C)(C)C)cc1
",4.3344,0.7551942684990001,2.122882080666143
"C[C@@H](NC(=O)C[C@@H]1C[NH2+]CCO1)c1ccc2c(c1)OCO2
",-0.0552,0.840220840299,3.934208737307565
"COCCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(F)c(Cl)c2)c1
",2.9645200000000003,0.692922927186,2.005579651977202
"C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])CC1
",1.5991,0.472452903058,3.1645815706366878
"COc1ccccc1[C@@H](NC(=O)c1ccc2c(c1)CCC2)c1ccccn1
",4.0983,0.719045296199,2.565781710459424
"O=C1N(CC2CC2)CCC[C@]12CC[NH+](Cc1ccccc1OC(F)F)C2
",2.0954,0.841189078281,4.659559287292156
"C[C@H](OC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2n1C
",3.9119,0.508506061873,2.7776691508196105
"Cc1ccccc1-n1ccnc1SCC(=O)c1cc(F)ccc1F
",4.43392,0.485297557521,2.1519911750307426
"COCC[C@@H](C)NC(=O)[C@@H](C)Cc1ccc(Cl)cc1Cl
",3.7132,0.8086855571580001,2.8592195839776355
"CC[NH+]1CCC(NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1
",2.1856,0.6932715107269999,3.901496113116068
"C[C@@H](C(=O)N(C)CC1(CO)CCOCC1)[NH+]1CCc2ccccc2C1
",0.2636,0.822844456445,4.388402225918494
"C/C(=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12)c1ccc(O)cc1
",4.7343,0.448914179089,2.3375755569797216
"CCc1ccc([C@H](CO)[NH2+][C@@H]2CSCc3ccccc32)cc1
",2.8339,0.8840824348549999,3.9421227387216735
"CC(C)[NH+]1CCCC[C@@H]1c1cncc(N2CCC(O)CC2)n1
",0.956,0.885879563408,4.431198940644752
"O=C(CCn1ccccc1=O)N1CCC[C@@](CO)(CC2CC2)C1
",1.6396,0.8744969989040001,3.1093848557275114
"CN(C)C(=O)CCN1CCSC[C@@H]1c1ccc(Cl)cc1
",2.9082,0.8466713125759999,2.8378913937833232
"CCOC(=O)C1(C)CCN(C(=O)c2cc(C(C)=O)cn2C)CC1
",2.0331,0.63166149108,2.553306522353488
"C[C@@H](c1ccc(F)c(F)c1)[NH+](C)CC(=O)N(C)CC(=O)NC1CC1
",0.2775,0.766801345977,3.8717872336018586
"Cc1c(CCC(=O)Nc2cccc(Cl)c2)c(=O)oc2cc(O)ccc12
",4.03172,0.665822253436,2.1050890383744445
"Cc1ncsc1CCS(=O)(=O)[C@H](C)c1ccc(C(F)(F)F)cc1
",4.18882,0.7687921493080001,3.1185458215606863
"CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)Nc2cccc(Cl)c2)n(C)c(=O)n3C)CC1
",3.9539,0.51485372363,2.4661396349331373
"Cc1ccc(CC(=O)N2CCC[C@H](C(=O)Nc3cccc(C)n3)C2)cn1
",2.51324,0.916097968319,2.654672269322728
"Cc1ccc2c(c1)CCN2[C@@H](C)C(=O)Nc1cc(C)no1
",2.68114,0.937763790169,2.839360250673563
"C[C@H]1CN(CCCCS(C)(=O)=O)[C@H](C)CN1C(=O)OC(C)(C)C
",2.1409,0.7148014636560001,3.2356068948933663
"CCc1nn(C)c(OC)c1CNC(=O)c1ccc(C)nc1Br
",2.38702,0.82477696426,2.742074126417526
"CN(CCCNC(=O)NNC(=O)c1ccccc1Cl)c1ccccc1
",2.8105,0.543985667699,2.01311970854934
"CCOC(=O)N1CCC(NC(=O)c2nc3nc(C)cc(C)n3n2)CC1
",1.09184,0.904377894726,2.4398237636491693
"CCC[NH2+][C@@H](CC[C@@H]1CCOC2(CCSCC2)C1)C(C)C
",3.457,0.7619390989939999,5.233326120963368
"Cc1ccc(-c2ncco2)cc1NC(=O)NCCC(=O)OC(C)C
",3.11322,0.7830951138259999,2.32902890043089
"CC[C@@]1(C)NC(=O)N(CC(=O)NCC2(c3ccccc3)CC2)C1=O
",1.5549,0.784616788327,2.806847063720566
"CS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2N2CCCCC2)c1
",3.3007,0.828200257558,1.8852130653472368
"CC[NH2+][C@@H]1[C@@H](Sc2ccc(OC)cc2)CCC1(C)C
",2.9278,0.889255984904,4.094177066895429
"C[C@@H](N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccc(OC[C@H]2CCCCO2)c(F)c1
",2.4898,0.7784401340620001,4.245310202328087
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1
",3.80958,0.660768476593,2.45749292327433
"COc1cccc2cc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)oc12
",5.0954,0.509077957375,2.2230376501497098
"COc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)cn1
",3.0001,0.787318341276,2.175099912833975
"Cn1nnn(-c2ccc(NC(=O)NCc3cccs3)cc2)c1=O
",1.3492,0.76312427266,2.2809390736731334
"CN(C)C(=O)c1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
",3.2504,0.382510523183,2.2731362676750724
"O=C(Nc1cccc(COCC(F)(F)C(F)F)c1)[C@H]1C[C@H]2CC[C@@H]1C2
",4.4783,0.697621799525,4.104740434000829
"COc1ccc(C)cc1NC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
",2.76918,0.664372192746,2.5482679984443024
"CC(=O)c1ccc(C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)cc1
",1.4664,0.8165827703399999,3.8434146571311287
"Cc1cc2occ(CC(=O)N3CC[S@](=O)C(C)(C)C3)c2cc1C(C)C
",3.77662,0.8110472375309999,3.584308379494192
"CN(N)c1cc(Cl)c([N+](=O)[O-])c(N2CCOCC2)c1[N+](=O)[O-]
",1.3029,0.501996197717,3.0940500846965358
"CC(C)[C@H](C)SCC(=O)Nc1c(F)cc(F)cc1Br
",4.4435,0.8121481541009999,3.001748322136184
"CC(C)Oc1ccccc1NCC(=O)N[C@@](C)(C#N)C1CC1
",2.69418,0.808243941742,2.7866610434907315
"C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1
",2.1119,0.568160116549,3.2735084278871085
"COc1ncnc(Sc2nc(C)c(C)c(C)n2)c1N
",1.93386,0.681090767597,2.72158237547718
"COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3[C@H]3C=CC[C@H]32)c1
",5.3225,0.517161455829,3.2631313839026523
"COCc1cc(N2CCNC(=O)[C@H]2C(C)C)n2ncnc2n1
",0.2315,0.8915955497220001,3.5067276688009037
"Cc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1
",4.43176,0.629911555859,3.399545370976476
"CC(C)(C)c1csc(NC(=O)CSC2=[NH+]CCN2)n1
",0.1521,0.762480815076,3.673242847733516
"CC1(C)CN(C(=O)CCc2ccccc2Cl)CC[S@]1=O
",2.6421,0.857085765694,3.231484320856252
"CCC[NH+]1Cc2ccc(NC(=O)Cn3cnc4c(oc5ccccc54)c3=O)cc2C1
",2.0899,0.5369437053289999,3.7313755121456134
"C[C@@H](NC(=O)c1nc(C2CC2)n2ccccc12)C(=O)NCc1ccco1
",2.2394,0.713729465042,2.88507601152647
"CCOc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2CO)c(C(F)(F)F)c1
",3.7767,0.72615534544,2.989506083848683
"CC(C)(C)CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
",3.5792,0.674981074639,2.1991081030837454
"[NH3+]Cc1nc2ccc(Cl)cc2[nH]1
",0.9582,0.688221262677,2.9630094347110045
"COC(=O)c1cc(NCc2cnc(C)cn2)cc(C)c1N
",2.0743400000000003,0.663168898854,2.3891242570369435
"CCOC(=O)[C@@]1(N)CC[C@@H](Oc2cccc(C)c2C)C1
",2.49534,0.8579956313570001,3.2221197704578213
"CC[C@H](C#N)[C@@](C)(O)C(OC)OC
",0.90608,0.659388402568,4.344844004795491
"Cc1ccc(Nc2ccccc2C(=O)N(C)CCCS(C)(=O)=O)cc1
",3.24532,0.809856999831,2.046856587347211
"C[C@H](NC(=O)Cc1ccc(F)c(F)c1)c1ccc(N)cc1
",2.9669,0.842354850518,2.293770564030572
"O=C1c2cc(Br)ccc2CC12CC2
",2.9681,0.670893694793,2.8985274363128006
"O=C1C[C@H](S/C(=N/c2ccc(Cl)cc2)NCc2ccccc2)C(=O)N1c1cccc(Cl)c1
",5.836,0.276675464177,2.97689240528854
"Cc1ccccc1[C@H](NCc1[nH]cc[nH+]1)C(C)(C)C
",3.01422,0.860148688432,4.079569721265356
"CC(C)(C)C(=O)C[C@](O)(c1ccccc1)C(F)(F)C(F)F
",3.7799,0.8155456907790001,3.165113358018196
"COCC[NH+]1CCC(CNC(=O)c2ccc(Cl)cc2OC)CC1
",1.0197,0.789140446909,3.3432304238614066
"CC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc(C)cc1C
",3.2197400000000003,0.91155051401,2.4047793823547305
"COC(=O)[C@@]1(F)CCN(C(=O)Nc2cc(-c3ncco3)ccc2C)C1
",2.76892,0.858291818504,3.2323103510520466
"CCn1nc(C)c(NC(=O)N(C)CCOc2ccccc2)c1C
",3.0625400000000003,0.8803268809379999,2.1219539556661413
"C[C@@H]1Cc2cc(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)ccc2O1
",2.21218,0.685195664654,3.215856615173087
"C[NH+]1CCN(C[C@@H]2Cc3[nH+]c[nH]c3CN2)CC1
",-2.3266,0.572738489762,5.894010575836838
"CN(C(=O)CSc1nnnn1C)[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",0.5741,0.771698579662,4.053861168106431
"COc1ccc(CNC(=O)N(C)[C@H]2CC[NH+](C)C[C@H]2C)cc1OC(F)F
",1.3611,0.8015551266600001,4.252489802483308
"C=C(C)C[C@@H]([NH2+]CC)C(C)(C)c1ccccc1
",2.8823,0.720632787604,3.792712127676304
"CCOC(=O)[C@H](N)Cn1cc[nH+]c1C
",-0.49898,0.689093336995,4.338394992643886
"CCc1cccc(C)c1NC(=O)N(CC)Cc1nc2ccccc2c(=O)[nH]1
",3.84792,0.698951892036,2.3226016703400454
"CC(C)(C)c1ccc(C(=O)NC(=S)N2CCN(c3ccc(O)cc3)CC2)cc1
",3.5266,0.741990897789,2.1167886097514206
"COc1ccc(Cl)cc1N/C(=N/C(=O)c1ccc(C)c(C)c1)[N-]Cc1c(C)nn(C)c1C
",5.49798,0.397418513931,3.1128344696686643
"Cc1cccc(CSc2nnc(NC(=O)/C=C/c3ccco3)s2)c1
",4.3837199999999985,0.38555347897,2.3347106061878207
"C[C@H](Cc1c(F)cccc1F)NC(=O)CN1CCN(CC#N)CC1
",1.15318,0.8020967648270001,2.7504543594099515
"C[C@@H](Oc1ccccc1C#N)/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",1.55298,0.6837678351659999,3.8042010856514334
"CCc1[nH]/c(=N/S(=O)(=O)c2cc(OC)c(OC)cc2C)sc1C
",2.56224,0.890761273783,3.000959375951502
"C[C@H](C(=O)[O-])S(=O)(=O)NC1COC1
",-2.557,0.578489868794,3.8524449188302814
"Cc1nn(C(C)C)c(C)c1CN1CCC[NH+](CC2CC2)[C@H](C(C)C)C1
",2.60604,0.853344081427,4.42667184225907
"C=CCOc1ccccc1C[NH+](C)CC(=O)N1CCC(O)CC1
",0.2494,0.725668108962,3.644866749218636
"COC(=O)Nc1ccc(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)cc1
",0.99,0.728567375379,3.5870600601681133
"Cc1noc(C[NH+]2CCC[C@H]2C2CCCCC2)n1
",1.5056200000000002,0.8924640192190001,4.566899427447007
"CC(=O)NCC[C@@H]1CCCCN1C(=O)CSc1cn(C)c2ccccc12
",3.1777,0.7800967009,2.840517591568052
"N#Cc1cccc(COc2cccc([C@H]3NC(=[NH2+])Nc4nc5ccccc5n43)c2)c1
",2.16408,0.493326042123,3.397611369391816
"C[C@@H](NC(=O)NCCn1cccc1)c1ccc(NC(=O)NC2CC2)cc1
",2.8324,0.611158677447,2.6751215416720004
"CCO[C@H](C)C(=O)[C@H](C#N)c1nc(C(C)C)cs1
",2.86778,0.787846138497,3.626080432526832
"CNC(=O)CN(C)C(=O)CSc1cccc(OC)c1
",0.9917,0.8018644889569999,2.049556635832209
"Cc1cc(CSc2ccccc2C(=O)NNC(=O)c2cc3c(s2)CCCCC3)on1
",4.68052,0.32603951184700003,2.554204006212993
"Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCC4)c3)C2)cc1C
",3.29704,0.684895088496,2.8198954810817463
"Cc1ccc(C(=O)N2CC[C@]3(CCC[NH+](CCC4CCCCC4)C3)C2)c(=O)[nH]1
",2.16472,0.8359738313680001,4.697692181945998
"C[NH+]1CCC[C@@H](NC(=O)N2CC[C@H]([N+]3=CCCC3)C2)C1
",-0.6755,0.675004862091,5.4254646428004465
"CC(=O)N[C@H](CC(=O)Oc1ccc2nccnc2c1)c1ccc(C)cc1
",3.11112,0.5580549446549999,2.62871073086119
"Cc1cnc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)s1
",1.89072,0.829831494039,3.6359071292742633
"N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2N)c1
",1.96698,0.467224300274,2.265282504016674
"C[NH+](C)CCNC(=O)C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21
",0.5332,0.564739825843,3.8139618010709775
"O=C(NC[C@]1(O)CCSC1)C1(c2ccc(F)cc2)CCCC1
",2.6217,0.892626164844,3.257285768765456
"Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[O-]
",-1.72428,0.559741135833,3.181582407351483
"O=C(CCc1c[nH]c2ccccc12)OCc1cccc(C(F)(F)F)c1
",4.8627,0.640589820586,2.024239535201561
"Cc1csc([C@H](C)NC(=O)COc2ccc3c(c2)CCC(=O)N3)n1
",2.59242,0.870484672988,2.8289935672170703
"CO[C@]1(C)C[C@H](NC(=O)NNC(=O)c2ccc(C)s2)C1(C)C
",2.20412,0.74763524439,3.7261822522484014
"COC(=O)c1cccc(NC(=O)C(=O)N(C)Cc2sccc2C)c1
",2.44022,0.681242888708,2.257616720073933
"COc1cc(/C=N/NC(=O)CC#N)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
",4.70728,0.448040931146,2.417356731068791
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nn1cnc2ccccc21
",1.91602,0.764340718162,2.628669477934885
"O=c1c2ccsc2ncn1Cc1nc(Cc2ccccc2)no1
",2.4801,0.575913445329,2.321686379308675
"Cc1ccc(C[NH2+][C@H](C)[C@H](C)C(=O)[O-])cc1
",-0.16708,0.774572320332,4.273587922849258
"O=C(CNc1ccccc1OC(F)F)NC(=O)NCc1ccccc1
",2.7259,0.714570084407,1.9886003152665663
"Cc1ccc(C)c(/N=N/c2c(C)c(C#N)c(=O)n(CC(C)C)c2[O-])c1
",3.79024,0.7703362786069999,3.102143314247824
"COCCN(Cc1ccccn1)C(=O)Nc1ccc(N2CCOCC2)cc1C
",2.90712,0.7884028374619999,2.258253698508817
"Cc1cc2n([nH+]1)C[C@@H](C[NH2+]C[C@@H]1CCS(=O)(=O)C1)CN2
",-1.34958,0.762342120801,5.6606877351247356
"CC1(C)CN(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)C1(C)C
",2.2225,0.782737826339,2.8574521707460785
"NC(=O)c1ccc(CN[C@H](c2ccccc2)c2ccc(F)cc2)c([N+](=O)[O-])c1
",3.712,0.469285837746,2.527935932037717
"C[C@](O)(CNC(=O)c1cccc(Cl)c1)c1ccsc1
",3.039,0.9004776623440001,2.758565657404688
"COc1cc(F)cc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1
",1.1221,0.879776495342,2.542609876860226
"C[C@H](CNC(=O)c1n[nH]c(=O)[nH]1)Oc1ccc(F)cc1
",0.4344,0.7549002569259999,2.9792927674096976
"NC(=S)NNC(=O)NC1CCCCC1
",0.3665,0.385332293219,2.284168159656636
"Cc1ccc(C)c(C(=O)CSc2ccc(C(=O)N3CCCC3)cn2)c1
",3.90944,0.583341298256,2.114089372688019
"Cc1ccc2nc(-c3cccc4nonc34)[nH]c2c1C
",3.38294,0.560798323787,2.585843381598334
"CN(C)CN1C(=O)/C(=N\c2sc3c(c2C#N)CCCC3)c2cc(Br)ccc21
",4.24758,0.684198371689,2.9737917513117065
"CC(C)c1ccc([C@@H]2C[C@H]2C(=O)OCCN2CCCC2=O)cc1
",3.0791,0.7487936955300001,2.973000918562004
"C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O)c1ccccc1
",2.9844,0.7686774288060001,2.7215030837575545
"C[C@@H]([NH2+]Cc1cscn1)c1cccc2ccccc12
",3.1209,0.764403707365,3.508268223235084
"C[C@H]1C[C@@H]([NH3+])CN(C(=O)Cc2cccc3ccccc23)C1
",1.8612,0.904131033059,3.297585357736317
"Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCC(NC(N)=O)CC3)C2)cc1
",1.50652,0.849749705361,2.560844417372765
"COc1ccc2[nH]cc(CC(=O)NCc3nc(-c4cccc(C#N)c4)c[nH]3)c2c1
",3.2971800000000004,0.465117286795,2.6842715149278185
"Cc1ccc(C(=O)/C(=N\N)c2ccccc2)cc1
",2.54072,0.385759731491,1.9610688196570736
"COC(=O)[C@H](CC(C)C)NC(=O)C1=NN(C)C(=O)CC1
",0.2985,0.752053221963,2.8909785179798817
"C[C@](O)(CNC(=O)CSCC(F)(F)F)c1ccccc1
",2.3058,0.849059859246,2.900752199644129
"Cc1ccc(S(=O)(=O)N2CCN=C2S[C@@H](C)c2ccccc2)cc1
",3.84972,0.80570061882,2.7821854224206906
"Cc1ccccc1NC(=O)C(=O)NC[C@@H]1CS1
",1.1651200000000002,0.632912141562,2.5893320095520598
"CCCOC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
",1.8095,0.743454585924,4.0489790387352524
"Nc1cccc2oc(CS(=O)(=O)c3ccccc3)nc12
",2.3839,0.7480946118690001,2.329956281221396
"O=S(=O)(CC[C@@H]1CCCO1)N1CCc2cc(F)ccc2C1
",2.0827,0.858500311612,2.862389768274605
"CCC[NH2+]Cc1ccnc(CCC(F)(F)F)n1
",1.4449,0.781928523155,3.8114020973888376
"C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC
",2.2231,0.41694528784,2.5240703414589234
"C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)(C)C[NH+](C)C
",0.8519,0.776056051506,3.778821994995253
"CSc1ccc(C(=O)c2ccccc2C(N)=O)cc1[N+](=O)[O-]
",2.6466,0.393709456813,2.119234895648296
"Cc1ccc(NC(=O)COc2cccc(NC(=O)C(C)C)c2)cc1
",3.60702,0.830404833171,1.669739118570963
"CCOC(=O)C(F)(F)OC1CCCCCC1
",2.8817,0.551463240076,2.440228195628052
"O=C(Cc1ccccc1C(F)(F)F)N[C@@H](CO)c1ccco1
",2.6907,0.888110471249,2.7655568190266706
"COc1ccc2c(c1)CN(C(=O)c1cccc3cc[nH]c13)CC2
",3.375,0.7735073687720001,2.2002495318716515
"CO/C([O-])=C(/N=O)C(=O)c1ccc(Cl)cc1
",1.4649,0.34888923105700004,2.999203573738315
"Cc1[nH]nc(C(=O)N2CCCCC[C@@H]2c2ccco2)c1[N+](=O)[O-]
",2.97682,0.6846819267149999,3.0804655657866835
"CC(C)C(=O)N1CCCc2cc(-c3csc(N(C)C(=O)c4ccccc4F)n3)ccc21
",5.1610000000000005,0.544646176485,2.508046409172689
"CCOC(=O)C[C@H](C)CNC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.2466,0.800628464474,2.551417823579518
"O=C(NC[C@@H]1CCC[C@@H](O)C1)NCC1(c2ccccc2F)CC1
",2.7076,0.777435254139,3.1460054156034247
"C[C@H]1Oc2ccccc2N(CCC(=O)N(C)C[C@@H]2CCCO2)C1=O
",1.828,0.830906558452,3.0769844055475595
"CC(C)COc1cccc(NCC[NH+]2CCCCCC2)c1
",2.5922,0.805208568163,3.365998979826873
"COc1ccc(-c2nnc(SC[C@@H](O)c3ccccc3Cl)n2C)cc1
",3.9698,0.637553809916,2.5824994858608985
"Cc1[nH+]ccn1C[C@@H]1CCCN(c2ncnc3c2CCC3)C1
",1.80592,0.8740979876389999,3.93571731568008
"CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Cc1ccc(C(F)(F)F)cc1
",5.3885,0.501892399352,2.353469213461082
"CCc1nsc(NC[C@H]2CCC[NH+]2CCOC)n1
",0.2061,0.762614180598,4.935988050870027
"CC[C@@H](CCO)NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.5307,0.553476970132,2.6972009175928484
"CCn1ccnc1/C=C/C(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",3.3551,0.813121727595,3.655031911725644
"CCC(=O)N1CCC([NH+]2CCSC[C@H]2c2ccccc2)CC1
",1.7604,0.924973132466,4.264160479106288
"Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N2CCOCC2)cc1
",2.77662,0.7512336344149999,2.4876688848127912
"CC(=O)S[C@@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
",2.7654,0.676306570366,3.2229397276805045
"C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(C(=O)[O-])c2ccccc2c1=O
",1.9785,0.7200044907690001,2.9320579632292887
"CCOc1ccccc1OCC(=O)N/N=C/c1ccncc1
",2.0094,0.629924317888,1.972540664879064
"O=C(Nc1nncs1)N1CC=C(c2ccc(Cl)cc2)CC1
",3.5127,0.8997694793340001,2.4406151210626863
"CC(C)c1nn(C)c(Cl)c1C[NH+](C)[C@@H](C)c1ccc([S@](C)=O)cc1
",2.7102,0.847099681011,4.55333774390566
"Cc1nnc(-c2ccc(NC(=O)C(=O)NC[C@H]3CCO[C@H]3C(C)C)cc2)o1
",2.16082,0.781840242806,3.3594948651340726
"[NH3+][C@H]1CCN(c2nc3c([N+](=O)[O-])cccc3o2)C1
",0.5566,0.6306181256360001,3.7912433837891015
"COc1cccc([C@H]2N/C(=C\C(=O)N[C@@H](C)CC3=c4ccccc4=[NH+]C3)CS2)c1
",0.3736,0.618175504792,4.555742153330869
"COc1ccccc1CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
",3.2249,0.843787999848,1.6524423062524622
"C[C@H](CC(=O)Nc1ccccc1Cn1cncn1)Cc1ccc(Cl)cc1
",4.1872,0.65318315787,2.6041934834599427
"COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccccc2F)cc1
",5.21852,0.411564348415,2.201896855545419
"CC(=O)Nc1nnc(Sc2nnc([O-])[nH]c2=O)s1
",-0.8004,0.731430934898,3.343509272145761
"O=C(C[NH+](Cc1ccccc1O)C[C@H]1CCCO1)Nc1ccccc1Cl
",2.2482,0.6967908134440001,3.748975842152424
"CCc1ccc(N/C(N)=[NH+]/C[C@H](C)Cn2cccn2)cc1
",0.589,0.547720975299,3.552599768274604
"C[NH+]1CCC[C@@H]1C(=O)N1CCNCC1
",-1.9047,0.548101553154,4.701494630688595
"COCc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)no1
",0.116,0.712097557088,4.834318672140243
"O=C(Nc1ccccc1Oc1ccccc1)C(=O)NC1CCC(O)CC1
",2.8371,0.731787020722,2.0269113356175072
"CCS(=O)(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1
",0.2815,0.8135101660780001,3.3739691137513805
"O=C1CC[C@@H]([NH2+][C@H]2CCOC3(CCOCC3)C2)C(=O)N1
",-0.9168,0.673859898882,5.071375351625554
"CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1
",1.8177,0.492070597523,2.323014138069256
"CC(C)c1nsc(NCc2cn(-c3ccccc3)nn2)n1
",2.8543,0.778651138537,2.5246748940765578
"CC(C)c1ccc(N2C(=O)/C(=C/NC3CC[NH+](Cc4ccccc4)CC3)C(=O)NC2=S)cc1
",2.2787,0.350117051206,3.434609621502866
"COc1ccc(OC)c2nc3c(cc12)CN(Cc1ccccc1)C[C@H](C)O3
",4.0351,0.673903587366,2.819629032757378
"CCOc1ccc(N(C)S(=O)(=O)Cc2cccc(C#N)c2)cc1
",2.92318,0.809186675246,2.147316215281526
"COc1cc(C[NH+]2CCC([C@H](C)O)CC2)c(-c2ccccc2)cc1OC
",2.5465,0.834390828396,3.6743105229609823
"COc1ccc(Nc2nc(N)c(C(=O)CC(C)C)s2)cc1
",3.7063,0.7733501877969999,2.2815109944374754
"CS(=O)(=O)NCCSc1nnc(C2CC2)n1C1CC1
",1.1317,0.611133063316,2.534166695003808
"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(F)c(C#N)c1
",1.94068,0.835747096666,3.1739632357204033
"CCc1onc(C)c1NC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1
",3.09362,0.8953238036489999,3.2117208855687025
"CCn1c(CN(C)Cc2cc(C#N)ccc2F)nc2ccccc21
",3.69898,0.6993538052439999,2.253176016659701
"COc1cc(CNn2cnnc2)cc(Br)c1OCc1ccccc1F
",3.511,0.634987772133,2.531828159253566
"O=C([O-])C[C@@H]1CN([C@H]2CCO[C@]3(CCOC3)C2)CCO1
",-0.8347,0.704834554017,4.782791586398849
"CC(C)NS(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1
",2.7878,0.840104355208,2.2331038835627126
"C[C@H]1CCc2[nH]c3ccc(C(=O)NCc4ccccn4)cc3c2C1
",3.6177,0.754658751815,2.670200929854431
"Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)[C@H]2Cc3cc(Cl)ccc3O2)c1C
",3.90664,0.711797885076,3.1482738674799715
"COc1cccc(C(=O)NC[C@H]2Cc3cc(-c4ccc(C)cn4)ccc3O2)c1
",3.79912,0.715565950159,2.5958251454965517
"C[NH2+][C@@H](CSc1ccc(C)cc1)c1cscc1Br
",3.84562,0.7904671628650001,3.941305827228016
"Cc1oc(-c2ccccc2Cl)nc1C[NH+]1CCC2(CC1)CN(C)C(=O)O2
",2.30292,0.8940109954819999,4.15071177036223
"C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+](C)CCOc1ccccc1
",1.3785,0.7943757843100001,3.52773645753704
"C[C@H](OCC1CC1)C(=O)N1CCC(O)(C(F)(F)F)CC1
",1.7173,0.865583053312,3.2163761957737864
"NC(=O)C[NH+](CC(=O)NC1CCCCC1)C1CCCC1
",-0.2519,0.649401387713,3.9321265586184886
"Cc1cc2c(SCc3nc([C@@H](C)OCC(C)C)no3)ncnc2s1
",4.40862,0.434542836484,3.3618872323754414
"CC(C)[C@H](NC(=O)CCc1ccccc1Cl)C(=O)N1CCCC1
",3.0358,0.8580023613240001,2.3680546227393466
"COC(=O)CN(C)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1
",-0.7106,0.667393419152,2.6993317067515683
"COc1cc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc(OC)c1
",3.1922,0.7702393613940001,2.764823569363662
"CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2ncnc3ccccc23)c1
",3.4125,0.6562515401110001,2.1407342614331637
"Cn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccccc1
",2.9418,0.663626876423,2.2382031592535667
"Cn1cc[nH+]c1-c1cccc(NC(=O)NC[C@H](O)C2CCOCC2)c1
",1.4152,0.773337500554,3.759396614788308
"Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCC[NH+]2Cc2cnn(C)c2C)n1
",3.08184,0.7304375390090001,4.274847358889888
"CC[C@H](NC(=O)Nc1ccc(-n2cnnn2)c(C)c1)c1ccncc1
",2.63852,0.743168765433,2.810586999403693
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)OCc3c(C)noc3C)ccc21
",1.6715400000000002,0.57492894627,2.4122405338355044
"CCN1CCCc2cc(/C=N/NC(=S)Nc3cccc(Cl)c3)ccc21
",4.433,0.452451926788,2.3125531592535657
"CC(C)C(=O)Nc1ccc(C(=O)NC[C@@H](O)c2ccco2)cc1
",2.3375,0.763432778096,2.456139959277808
"O=c1c2c3c(sc2[nH]c(=S)n1Cc1cccs1)CCC3
",3.71909,0.710192620516,2.6714173869033733
"CC[NH2+][C@H](C)[C@@H](C)c1ccc(F)c(F)c1
",2.0401,0.7932905091169999,3.982487163800373
"COc1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc([N+](=O)[O-])c1O
",3.4833,0.382299427055,2.2483513838716758
"CCOC(=O)C1CC[NH+](CCC(=O)NC2CCCCC2)CC1
",0.6834,0.7220041633509999,3.3960398407032404
"C[C@H]1CCC[C@@H]([NH+]2CCN(Cc3ccccn3)CC2)C1
",1.3608,0.907914829129,4.269206502708624
"CCS[C@H]1CC[C@@H]([NH+](C)CC(=O)Nc2c(C)cccc2CC)C1
",2.68482,0.799792024866,4.4015790878894725
"C[C@@H](CC[NH+](C)C)[NH2+]Cc1cc(Cl)ccc1[N+](=O)[O-]
",0.2347,0.5707401601259999,4.688066946570573
"O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-c2ccoc2)c1
",4.7174,0.554307841878,2.2257857476111536
"CC(=O)NC[C@H]1CCCN(C(=O)NCCc2c(F)cccc2F)C1
",2.065,0.86644258013,2.6568398932790664
"O=C(Nc1ccc2nsnc2c1)c1csc(-c2cccs2)n1
",4.1286,0.583537744126,2.4166419370684125
"CCOc1cccc(C[NH+]2CCCN(C3CCOCC3)CC2)c1O
",1.0605,0.8561485687579999,3.9011912595247615
"Cc1cc(CNc2ccc3c(c2)oc(=O)n3C)ccc1-n1cncn1
",2.63272,0.618150182804,2.4567012361766416
"Cc1ccc(/C=C/C(=O)Nc2ccc(C)c(C)c2)cc1
",4.26376,0.791666809158,1.6898998613255038
"Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)NC2CCCCC2)c1
",2.47474,0.741875915403,2.811226487052324
"Cc1cc(F)cc(-n2c(C)cc(C(=O)[C@@H](C)Cl)c2C)c1
",4.35166,0.583343931021,2.8150806950480973
"[NH3+]Cc1cccc(-c2csc([C@H]3CSCCS3)n2)c1
",3.0731,0.935703255374,3.8963907507076128
"COC(=O)CCCc1csc(NC(=O)[C@H]2CCC(=O)N2)n1
",0.8559,0.771191102579,2.863100537505373
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1CC(F)(F)F
",0.7704,0.700844151795,3.3851698576062432
"c1ccc([C@@H]2[NH2+]CCc3[nH]cnc32)nc1
",0.0136,0.702184684715,4.304473112800197
"C[C@H]([NH3+])[C@H](C)c1nc(-c2ccc(Cl)cn2)no1
",1.5189,0.9079876477200002,3.7530802995047687
"COc1cccc([C@H](CO)NC(=O)N[C@@H]2c3cccc(F)c3CC[C@@H]2C)c1
",3.4905,0.7356807261839999,3.4299798769560916
"Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC4CCCCC4)C3)ccc21
",1.9811,0.8177239010709999,2.8434527954424613
"C[C@@H](C1CC1)[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
",1.8653,0.613707384248,3.971108387448013
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1CCC1CCCCC1
",2.1785,0.796166080214,3.1727330792542894
"CC(C)c1nc(NC(=O)NCCc2cn3c([nH+]2)CCCC3)n(C)n1
",1.2546,0.8733769296420001,3.8090764691483887
"CCOc1ncnc(N2C[C@H](C)O[C@@H](C)C2)c1N
",1.0711,0.8787815498360001,3.2492325479114466
"CC[NH+]1CC[C@@H](NC(=O)c2cn[nH]n2)[C@@H]1c1ccc(Cl)c(F)c1
",0.7454,0.782695847871,4.63086094439835
"CC[C@H](C)[C@@H](NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccccc1OC)C(=O)OC
",2.0822,0.727435787977,4.130424909513788
"CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]
",0.5099,0.8131079678569999,2.6311969898469094
"CSCCCCNC(=O)C(=O)Nc1cccnc1C
",1.58792,0.61884930117,2.2437371873561567
"CCCN[C@@H](c1ccc(C)c(C)c1)[C@H]1CN(C)CCO1
",2.6747400000000003,0.8910557138869999,3.2198254447834973
"O=C([C@@H]1CCCN(c2cc[nH+]cc2)C1)N1CCN(C2CCCCC2)CC1
",2.194,0.8351273483759999,3.489075617326076
"O=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2ccc(O)c([N+](=O)[O-])c2)s1
",3.8188,0.451099996171,2.5529278951982044
"O=C(CCOC1CCOCC1)N(CC(F)F)c1cccc(Cl)c1
",3.5238,0.739652325569,2.6566912522637747
"CSC1(CNC(=O)N(C)[C@@H](C)C2CC2)CCOCC1
",2.3385,0.8441952916769999,3.733828345804822
"COC(=O)c1cccc(CCNS(=O)(=O)c2ccc3cn[nH]c3c2)c1
",1.8705,0.658636323585,2.1786963065991785
"C=CC[n+]1c(NC(=O)NCC)sn(CC)c1=O
",0.5446,0.6088154335329999,3.726479959766976
"CCCN(CCC)c1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl
",3.0317,0.7464238070829999,3.2809504819860558
"C[C@@H](c1ccncc1)N1CCC([NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)CC1
",2.1012,0.649378386048,4.0314802435208685
"C[C@@H](CO)CS(=O)(=O)[C@H](C)C(=O)NCc1ccc(Cl)cc1
",1.3879,0.797836712701,3.0013966764176363
"COCCOc1ccc(/C=C2\Cc3cc4c(cc3C2=O)OCCO4)cc1
",3.3054,0.599713613231,2.4226632951316773
"C#CCCOC(=O)/C=C/c1cnn(-c2ccccc2)c1
",2.452,0.361057541735,2.4419627449935604
"Cc1ccc(CC(=O)NCC(C)(C)c2cccs2)cn1
",3.08802,0.907061166909,2.498480630556273
"O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
",5.7323,0.343085260097,2.2570678866419818
"CCOC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
",1.5411,0.5074212379190001,2.0178950973706726
"C#CCOc1ccc(CCNC(=O)c2cnn(-c3ccncc3)c2C)cc1
",2.56022,0.656306536461,2.3207549559208616
"CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1
",1.4187,0.651151697525,3.4567546396180244
"Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)cn1
",4.06732,0.554064010871,2.132468924391356
"CNC(=O)CN(C)c1ncnc2sc(C)cc12
",1.18192,0.899466216828,2.6279948960795085
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NCCc1cccc(F)c1)CC2
",0.8292,0.8662086931049999,4.84549299457138
"Cc1cscc1C[NH2+][C@@H](C)c1ccccc1OC(F)F
",3.48252,0.848671522146,3.8658051300470593
"CC(=O)Nc1cccc(NC(=O)NCC[C@@H]2C[C@H]3CC[C@@H]2C3)c1C
",3.90122,0.74126383945,3.8525192804179516
"COc1cccc(CCC(=O)N2CCC[C@@H]2c2ccccc2C)c1
",4.299919999999998,0.786986019102,2.327191393304025
"Cc1ccc(N2CCC[C@@H](NC(=O)NC[C@@H]3CCC[C@H](O)C3)C2)cc1
",2.81412,0.780983317655,3.1109939164768985
"COc1ccc(C2CC(=O)N(c3ccc(Cl)cc3)C(=O)C2)cc1OC
",3.7944,0.755592966928,1.980289697715106
"O=C(CN(CCO)c1ccccc1)NC[C@H]1CCCO1
",0.7805,0.786344213246,2.5530599803691505
"CC[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(C)n2Cc2ccccc2)C1
",3.81192,0.7279032782420001,2.884604765229348
"COc1ccccc1CN(C(=O)c1ccc([S@](C)=O)cc1)C1CC1
",3.2374,0.79604852697,2.611740696953005
"CCC[C@H](C)N1C[C@@H](C(=O)N[C@@H]2CCCc3c2cnn3C)CC1=O
",1.9508,0.901058912833,3.560475225966509
"CCCN1CCC([NH2+]C2C(C)(C)C2(C)C)CC1
",1.8588,0.798802548073,3.5777127356867098
"O=C(Cn1ccc2ccc(Cl)cc21)Nc1nnc(Cc2ccccc2)s1
",4.3757,0.533414192866,2.2013817161843083
"Cc1cccn2c(=O)c(C(=O)NC(C)C)c(O)nc12
",0.84672,0.852164385278,2.507706862076553
"C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(F)cc1F)C2
",4.2858,0.7761277777210001,3.9923275808704237
"CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC
",4.3411,0.363751453049,2.38968453690584
"Cc1cc(C)c(C(=O)N2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)[nH]1
",4.43706,0.4660290618720001,3.2196484811172987
"CCOc1cccc(CNC(=O)C(=O)Nc2cccc3ccccc23)c1
",3.4934,0.678213149705,1.8255236433098148
"CC[C@@H](C)[C@@H]1CN(C[C@@H]2COc3ccccc32)[C@H](C)C[NH2+]1
",1.8448,0.922381338054,4.634397472589733
"C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc2n1CCC2
",3.0221,0.933321962105,2.662352427987773
"CC[NH+](CC)CC#CCOc1ccc(/C=C/c2ccccn2)cc1
",2.5589,0.791874161678,3.3270604962977113
"Cn1ccc(C(=O)N2CCC(CO)CC2)cc1=O
",0.2298,0.836984663463,2.211865887530376
"Fc1ccc([C@@H]2CN(c3nccc(CCC(F)(F)F)n3)CCO2)cc1
",3.6885,0.7628474909980001,2.9837922269226542
"Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1
",0.8922200000000001,0.7200623749799999,2.9545537724889086
"CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
",1.4386,0.736679861032,2.057636520457578
"Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)Nc4ccc(F)cc4F)C3)s2)cc1
",4.78852,0.563919687553,2.7967121505934016
"COc1ccc([C@H](O)P(=O)(OC(C)C)OC(C)C)cc1
",3.7292,0.7552472234800001,2.9146580535386626
"Cc1noc(C)c1[C@H](C)NC(=O)N(C)[C@@H]1CCc2ccccc21
",3.68134,0.914417640603,3.291747567970289
"[NH3+][C@@H]1CCN(c2cccc(C(F)(F)F)c2)C1
",1.526,0.787643786409,3.268474273540418
"COc1ccc2c(c1)[C@@H]([NH2+]C[C@](C)(O)CC(C)C)CC2
",2.043,0.8402045695379999,4.060169560667614
"C[C@@H](O)[C@@H]1CCCC[NH+]1Cc1cc(C(N)=O)cs1
",0.1652,0.747670600853,4.9522274139844775
"Cc1c(CNC(=O)CC2CCCCC2)sc2nc(-c3cccs3)cn12
",5.01932,0.6542149037889999,2.732884112888972
"COCCCNC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CC(C)(C)CC2=O
",3.06732,0.7525180269570001,2.4325331907519954
"COc1cccc([C@H]2CN(Cc3c(F)cccc3F)CCO2)c1
",3.5469,0.8397405276459999,2.547754032704381
"CCc1nnc(-c2cccn2CC(=O)Nc2ccc(Cl)cc2C)o1
",3.70102,0.744234967368,2.3165690030850388
"CCOc1c(O)ccc(C)cc1=O
",1.4595200000000002,0.756500875476,2.1530015082505845
"COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccc(F)cc1
",2.4092,0.799584801188,2.1782284088460298
"C/C(=N\O)c1ccccc1OC[C@@H](C)C(N)=O
",1.385,0.464790489086,2.6884482480776413
"COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1
",5.5879,0.385980919632,2.272711309479666
"CCCN1C(=O)N=C(N)[C@H]1c1ccc2c(c1)OCCO2
",1.7017,0.917679592639,3.167223724610392
"CCC[C@@H](C#N)NC(=O)c1cc(C)oc1C
",2.31852,0.847494350502,2.9245628163929136
"Cc1ccc(C(=O)OCc2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
",1.97776,0.7189181905769999,2.2877327310687896
"CC(C)[NH+](CCS[C@H]1CCCC[C@H]1O)C(C)C
",1.7248,0.765930104102,4.594973268977482
"C[C@H]1CN(C(=O)c2ccncc2C#CCO)[C@H](C)CO1
",0.6748,0.7784028248549999,3.4740952250032784
"COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC
",3.7167,0.794795012828,3.093649163707497
"Cc1ccc(C(=O)N(C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)C2CCCCC2)cc1
",1.41564,0.8687779859710001,3.6594677144053662
"O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncc(F)cc1F
",2.6683,0.8903417306810001,3.4029473930555407
"C[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1
",1.7609,0.864904351708,3.645793084729229
"CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1
",0.0154,0.73867429751,2.2966728576025237
"COC[C@H](C)C[NH2+]CC1CC[NH2+]CC1
",-1.1943,0.588809536905,5.739500964303804
"CCCC(O)(CCC)[C@@]1(C)CC[C@@H](C(=O)[O-])C(C)(C)O1
",2.0315,0.8143130288349999,4.603600550447063
"COc1ccc(C(=O)Nc2cccc3[nH]cnc23)cc1[N+](=O)[O-]
",2.732,0.5653733178729999,2.151057406109928
"CCn1/c(=N/C(=O)c2cc(C)no2)[nH]c2cc(Br)ccc21
",2.78932,0.768264383706,3.054595902048858
"C[C@@]1(CNS(=O)(=O)CCC2CC2)CCCC[C@H]1O
",1.6471,0.780824257121,3.575054588727774
"CC(C)N1C[C@H](C(=O)Oc2cccc(N3CCCC3=O)c2)CC1=O
",1.9757,0.628611563982,2.7857785844386544
"C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccccc21
",3.1311,0.412009621222,2.635734565873241
"O=C1CCC2(CC[NH2+]CC2)CC1
",0.4731,0.571877158599,4.740589247711812
"Cc1nc(COC(=O)[C@H](C)Oc2ccccc2C(F)(F)F)oc1C
",3.82094,0.748640346595,2.8454965849685467
"C[C@@H]([NH3+])c1ccc(N(C)C[C@@H]2CCC[NH+]2C)cc1Cl
",0.7562,0.85483677991,5.206837038025958
"NC(=O)[C@@H]1COCCN1C(=O)CC(c1ccccc1)c1ccccc1
",1.9213,0.910508990005,2.5964850763267697
"CCn1cc[nH+]c1CNc1cc(C(=O)N(C)C)ccc1C
",1.94442,0.918681851676,3.2610165647292515
"C[NH2+]Cc1ncoc1C[C@@H]1CCCO1
",0.0893,0.764021588687,4.484132249482041
"CC(C)(C)CCC(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1
",2.506,0.7447300015620001,2.855118278136368
"Cn1c(C[NH+](C)C[C@@H]2COc3ccccc3O2)cc(=O)n(C)c1=O
",-1.0613,0.8151307393070001,4.06543421982459
"CCOc1ccc2[nH]c(SCc3nc4ccccc4c(=O)[nH]3)nc2c1
",3.4904,0.5253026602709999,2.363163354195608
"CC[C@H](C)C[NH2+]C[C@@]1(CCO)CCOC1
",0.385,0.660482707802,4.7377065044597115
"Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)cc1F
",3.42042,0.8817019196529999,2.9529432935005087
"CCc1ccc(N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
",3.6464,0.848604042896,2.3762906545440803
"CC(C)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)[O-]
",1.3256,0.619869764212,2.923737631307322
"C[C@@H]1CCCN(c2nc(C(=O)N3CCOCC3)cs2)C1
",1.8518,0.8406704189599999,2.72649499363175
"O=C(CN1C(=O)N=C2C=CC=C[C@@H]2C1=O)NCCc1c[nH]c2ccc(F)cc12
",2.1111,0.835056208835,3.4494036925050984
"CC(C)c1n[nH]c([C@H]2CN(C(=O)C3=COCCC3)CCO2)n1
",1.5223,0.924235708122,3.7256791753588634
"COc1ccc(-n2c(-c3ccc(N)cc3)nc3ccccc32)cc1
",4.2833,0.550480328361,1.8371470897043043
"CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C([O-])C[C@H](C)CC2=N1
",3.2824,0.828755054118,3.73915007345952
"CCn1c(SCc2cn3ccccc3n2)nnc1C1CC1
",3.1154,0.67040849959,2.475836558641502
"O=C(Cc1cc(-c2ccccc2)no1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
",5.3931,0.366237990927,2.354410938576862
"COc1cccc(C[C@H]2CCC[NH+]2CCCO)c1
",0.6674,0.7917780129090001,4.264851660337483
"O=C(NCc1noc(-c2ccsc2)n1)c1ccccc1F
",2.8672,0.798331522748,2.2075117162707567
"Cc1ccc(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
",4.634519999999998,0.603517818541,2.1625377890588027
"Cc1noc(C2CN(S(=O)(=O)c3cccnc3)C2)n1
",0.56112,0.831585982202,2.3921601191413533
"CC(C)CN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)C(C)C
",0.6689,0.785092423055,4.124966780683165
"N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](CCC(N)=O)C2)cc1
",1.22448,0.8906544323000001,2.589538155722762
"CCCC(=O)N[C@H]1CCC[NH+](C[C@H](O)c2cc(C)ccc2C)C1
",1.30044,0.7486174530399999,4.298695674427936
"O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N1CCCCC1
",0.3922,0.821836532897,2.6649175879559888
"Cc1cc(C)cc(OCCN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1
",4.30894,0.423686941414,2.2381383189870143
"C[C@H](Oc1c(-c2ccco2)oc2ccccc2c1=O)C(=O)NCc1ccco1
",3.7297,0.532825580792,2.8485926668640715
"CCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
",2.6984,0.698267002077,1.9249408200685068
"CCOC(=O)C1(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)CC1
",3.8091,0.606578450114,2.2792143130997182
"O=C(c1cccc([N+](=O)[O-])c1)N1CC[C@H]2CCCC[C@H]2C1
",3.2471,0.609627589555,2.7073445885055487
"C=C(C)Cn1c(CNC(=O)c2cccs2)nc2ccccc21
",3.6039,0.7133376036650001,2.1966881923515924
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H](C)Oc1ccccc1Cl
",3.3657,0.7313883314640001,2.648997073116007
"C[C@@H](CC(=O)N1CCOC[C@@H]1C)c1ccccc1
",2.4275,0.8206216104,2.7683588827530765
"CC[C@@](C)(Nc1ccccc1Br)C(=O)[O-]
",1.7796,0.914281975659,3.1942204204925067
"COc1ccc(CNC(=O)NC[C@@H]2CC=CCC2)cc1OC
",2.8593,0.788625071768,2.58589236217205
"C[C@@H](NC(=O)CCNC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
",3.9907,0.784809059032,2.178209353669424
"COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1
",4.04124,0.5726846173879999,3.139226436307688
"Cc1nc(CC2=CC(=O)CC(C)(C)C2)sc1C
",3.61794,0.780497543268,2.9965769497335337
"COc1ccc(N2C[C@@H](C(=O)Nc3cnn(CC(C)C)c3)CC2=O)cc1
",2.5393,0.861350638567,2.64309399347048
"CCC(C)(C)NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1
",3.2758,0.7696004834710001,2.9493124776497925
"O=S(=O)(Oc1ccc(Br)cc1)c1cccnc1
",2.6118,0.814916471805,1.9756156203020956
"CSCc1cc(F)ccc1CNC(=O)C1CCOCC1
",2.7315,0.903400059986,2.2889886698853648
"Cc1cnccc1-n1nc(C(C)C)nc1-c1cnc2cccc(C)n2c1=O
",3.07744,0.554204989126,2.9051585529311392
"Cc1ccc(C)c(C(=O)Nc2ncccc2OC(F)F)c1
",3.55214,0.91480729159,2.0821407026602863
"Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)[C@@H]1CCO[C@@H]1C
",3.42162,0.917708458494,3.4391773919728985
"C[C@@H]1CN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)C[C@@H](C)S1
",2.7095,0.82120943537,3.150324423670382
"O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[NH+](Cc2cccn2-c2ccccn2)C1
",3.5689,0.632960773461,4.050136736053074
"Cc1ccc(O[C@H](C)C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1C
",4.64264,0.677093575081,2.6920431866035326
"Cc1cc(C)cc(OCC(=O)N/N=C/c2cccc(Br)c2)c1
",3.59504,0.637314826893,2.0414816698418434
"CCOC(=O)c1cnn2c(-c3cnn(C)c3C)ccnc12
",1.61492,0.689421997967,2.4936459672379065
"Cc1cccc(C(=O)NCc2ccc(C(=O)[O-])o2)c1O
",0.58712,0.864947523778,2.509020970216614
"CCCNC(=O)Nc1cccc(OCC(=O)N[C@H]2CCCc3ccccc32)c1
",3.7907,0.6620643029819999,2.480047367718773
"Cc1cn2c(/C=C/C(=O)NCCCn3cnc4ccccc43)c(C)nc2s1
",3.58204,0.401186962416,2.729678032843939
"NC(=O)CCC(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
",1.1208,0.819659664686,3.0029359258642727
"Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc32)c1
",3.29184,0.7856350959880001,1.8103105435090927
"COc1ccc(C[NH+]2CCC(c3nncn3C)CC2)cc1OCC(C)C
",1.821,0.824984942445,3.526944042478213
"CN1C(=O)C[C@@H](NC(=O)C(=O)Nc2ccccc2)[C@@H]1c1ccc(Cl)cc1
",2.3667,0.813513702842,2.9837333131745516
"Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
",5.28974,0.189207181712,2.7295649858662507
"Cc1ccccc1CNc1cccc2cc[nH+]cc12
",3.57442,0.7357355554739999,2.901453613854187
"Cc1cc(NCCCN2CCCC2=O)nc(-c2ccccc2O)n1
",2.58202,0.7958859652079999,2.3782702621839995
"CCc1ccccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1CO
",1.8548,0.747780247756,2.8499634567737817
"O=C(Nc1nnn[n-]1)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1
",1.3916,0.599286740331,3.623072265474031
"CCCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)s1
",4.6105,0.700667789303,2.1872845282185907
"O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc(OC[C@@H]2CCCO2)c1
",1.9112,0.7913574102509999,3.4532896576368914
"CC[C@H](C)[C@@H](C)NC(=O)c1ccncc1/C=C/C(=O)[O-]
",1.0091,0.7964436114360001,3.6317529173109686
"Nc1nc(N2CC[C@@H](OCCCc3ccccc3)C2)ncc1[N+](=O)[O-]
",2.1951,0.467620809379,2.8532196917113866
"CCCO/C([O-])=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC
",3.2675,0.691787323509,3.547263870019892
"COc1ccc([C@H]2CCCN2C(=O)c2cc3c([nH]c2=O)CCC3)cc1
",2.8495,0.929155741492,2.734885076326771
"O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)CCN1CCCC1=O
",2.9856,0.843349690256,2.6668949155175086
"CCCc1cc(C(=O)NCc2cnn3ccccc23)ccn1
",2.6118,0.784310031945,2.3318461937252195
"CCCC(=O)N1CCC(C(=O)Nc2cccc(Cl)c2C(N)=O)CC1
",2.4161,0.852772501018,2.0644104263676404
"CCO[C@@H]1C[C@H](N/C(NCc2ncnn2C)=[NH+]\C)C12CCCCC2
",-0.3114,0.5260903895669999,4.822454267731919
"O=C([O-])c1ccc(Cl)nc1NC[C@@H]1CN2CCC[C@@H]2CO1
",0.3736,0.8278056565090001,3.7773545885055473
"CC(C)[C@@H](NC(=O)Nc1cc(C(C)(C)C)on1)c1nnc2ccccn12
",3.5336,0.7276753469789999,3.1538556373060964
"C#CC[C@H](C)OC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
",2.9563200000000003,0.62699091897,3.23939970987552
"CCc1[nH+]ccn1[C@@H]1CCO[C@]2(CCOC2)C1
",1.3752,0.7872629886589999,5.4017676977563704
"O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1
",0.6962,0.472398676386,5.105508719957877
"CC1C[NH+](CCC[NH2+]C2CC2)C1
",-1.3631,0.502714381798,5.8258730299393084
"Cc1ccc(N(C)C(=O)c2ccc(C)nc2)c(C)c1
",3.28346,0.809650596908,2.01193237547718
"O=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCC1
",0.9613,0.6198964777220001,2.6199840413765307
"C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(-n2cccn2)n1
",2.8587,0.725844581016,2.785557654455763
"Cc1c(CNC(=O)c2cc(=O)c3ccccc3o2)sc2nc(-c3cccs3)cn12
",4.469119999999998,0.4443865533120001,2.7656456907519957
"C[C@H](NC(=O)Nc1nc2c(s1)COCC2)[C@@H](C)CO
",1.3542,0.788083997229,3.611988677925908
"O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CC=C(c2ccccc2)CC1
",4.183,0.611292578778,2.3140121742684787
"Cc1ccc(NC(=O)CNc2cccc3c2OCCO3)cc1Cl
",3.47022,0.8801756718260001,2.1224803324143924
"Cc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/SCc2ccco2)c(C)c1
",4.04886,0.717883256327,2.707994874079045
"Nc1ccc[n+]([O-])c1C(=O)[O-]
",-1.7343,0.406221285018,3.7255775246261424
"C/C=C(\C)C(=O)N(CC)[C@@H](C)c1cc2ccccc2o1
",4.3085,0.744246554658,3.0729483768003063
"CCCc1cc(NC(=O)C(=O)N[C@@H](CO)c2ccc(Cl)cc2)n(C)n1
",1.8143,0.68570489927,2.897459323818408
"Cc1nc(-c2ccc(N[C@@H](C)C(=O)Nc3ccccc3Cl)cc2)cs1
",5.21102,0.622640178442,2.3911573406821334
"Cc1ccccc1[C@@H]1N[C@@H](C(=O)[O-])CC2=c3ccccc3=[NH+][C@H]21
",-1.91878,0.7220894675660001,4.7150836770503135
"Clc1cnccc1C[NH+]1CC[C@@H]2CCCC[C@@H]21
",2.0824,0.855678447686,4.7263754929100426
"O=C1C[C@@H](c2ccc(F)c(Br)c2)c2ccc3ccccc3c2N1
",5.2155,0.602403795732,2.7337750117253603
"CCn1cc(CN[C@@H](c2ccc(Cl)cc2)c2noc(C)n2)cn1
",3.12702,0.741285338486,3.0450785082288565
"COC(=O)[C@@]1(N)CC[C@H](Sc2ccc(S(C)(=O)=O)cc2)C1
",1.6052,0.8519775053890001,3.4596681917444148
"CCOc1cccc2sc(NC(=O)c3cc(-c4c(C)nn(CC)c4C)n[nH]3)nc12
",4.1706400000000015,0.4777349566570001,2.6200255218964603
"O=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1
",1.7001,0.927981864662,3.0116858571867566
"CCSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1
",1.4057,0.774142764537,2.900699961486806
"COc1ccc(NC(=O)c2cc(F)c(Cl)nc2Cl)cc1F
",3.9275,0.837163532262,2.1285254018086874
"COCC[NH2+]CC(=O)N1CCCCC[C@@H]1C(=O)[O-]
",-2.2827,0.576453733603,4.1968061892189645
"COc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCC(O)(C(F)(F)F)CC1
",0.8445,0.740060571329,3.9967181080009775
"Cc1cc(N2CCN(C(=O)NCC(C)(C)c3ccncc3)CC2)nc(C(C)C)[nH+]1
",2.53192,0.8398451092199999,3.316247827504132
"CC(=O)N1CCCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21
",3.4399,0.8877334798350001,2.066371495149605
"CN(CC(=O)[O-])C(=O)N(C)[C@@H]1CCSC1
",-0.7746,0.6685221838759999,3.9238365743386603
"Cc1cccc(NC(=O)c2cc3c(=O)c4ccccc4oc3o2)c1C
",4.40834,0.564453887636,2.277717758386826
"COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1nnc(C2CC2)s1
",3.4278,0.5972678439519999,2.375020137168832
"O=Cc1cccc(OCCC(=O)NCC(=O)N2CCc3ccccc3C2)c1
",1.9691,0.7645697608600001,2.182875665980035
"CC(C)(C)N(CC(=O)[O-])C(=O)c1cc2ccccc2o1
",1.4234,0.8568756534630001,2.742044000519643
"Nc1ccc2c(N[C@@H]3[C@H]4CCO[C@@H]4C34CCC4)ncnc2n1
",1.9765,0.8859312785760001,4.5356359353294495
"CCc1nc(C(=O)N2CCNC[C@H]2C(=O)NC)n[nH]1
",-1.4729,0.6557708131050001,3.3142379360694205
"COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c(OC)c1
",4.9794,0.306611293785,2.3147448689468053
"COc1ccc([C@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@H]3c2ccc(Cl)cc2)cc1OC
",4.56568,0.720907254656,3.2323840615962016
"CCCNC(=O)[C@H](C)N1CCCN(CCC[NH3+])CC1
",-0.4592,0.6839829818690001,3.0823253090737746
"C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H](CO)C(=O)[O-]
",-1.18,0.7142882356870001,3.045637649154457
"CC(C)CCOc1cccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)c1
",2.5746,0.7919388848819999,2.789672017567828
"COC[C@H](NC(=O)[C@@]1(C)CCCc2ccccc21)C(N)=O
",0.8971,0.85781510593,3.312763766224381
"CC1=NN(C(=O)C2c3ccccc3Oc3ccccc32)[C@@](O)(C(F)(F)F)C1
",3.7833,0.799283539137,3.235827801988151
"COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1
",2.90092,0.509269328771,2.18146928167608
"COC(=O)[C@H]1CN(C(=O)c2cc(F)c(Cl)cc2Cl)C[C@H]1C
",3.0136,0.6104116071310001,3.053487885208844
"CCn1cc([C@H]([NH3+])CSc2ccccc2Cl)cn1
",2.6317,0.854323967124,3.4678868227031296
"COC(=O)N1CCC([NH2+][C@@H](c2cc(C)sc2C)C(C)C)CC1
",2.85624,0.918250401937,3.9491495050291934
"O=C(NCCCn1cc[nH+]c1)N1CCC[C@H]1c1ccsc1
",2.3005,0.8481663648639999,3.89325661690984
"CCN(Cc1ccco1)C(=O)NC[C@H](C)Cn1nc(C)cc1C
",2.96074,0.845311541862,2.938741161200884
"CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2cncnc2)cc1
",3.3543,0.7527981519079999,1.902430082330488
"COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2F)c1
",4.0079,0.820000341701,2.6762702703412384
"COc1cccc(C(=O)N2CCN(C(=O)N[C@@H](C)CCC(C)C)CC2)c1
",2.9873,0.838673537423,2.454811406536866
"CCC[C@@H]1CC[C@@H](O)[C@H](Cc2cscn2)C1
",3.2629,0.8601418648929999,3.6252144834077846
"CCCCOc1cccc(NC(=O)[C@@H]2CCC[C@@H](C)[NH2+]2)c1
",2.3084,0.791505494295,3.639601511582472
"COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1
",2.8441,0.654236498997,2.7411413060125778
"Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN3C(=O)CCc3nnc(C(C)C)o3)c2)n1
",4.1203400000000014,0.569677796714,3.9081691871091686
"CCCOc1cc(O[C@H]2CC[C@@H]([NH3+])C2)ccc1[N+](=O)[O-]
",1.9254,0.640682538908,3.631513631596684
"O=C(c1ccco1)N1CCN(c2ncc(Cl)cc2F)CC1
",2.4295,0.8546026052,2.195365158893708
"COc1ccc(N/C([S-])=[NH+]/Cc2ccc(F)cc2)cc1
",1.4299,0.513064465305,2.9330850261606685
"CCc1nc(CN(C)c2nnc(Cl)cc2C(N)=O)cs1
",1.8842,0.916717936552,2.8180998513354933
"CCc1ncc(S(=O)(=O)N2CCCCC[C@H]2CC(C)=O)[nH]1
",1.8845,0.905087189757,3.125060219202988
"CC(=O)N1CCCN(C(=O)N[C@@H](C)c2ccccc2)CC1
",2.0114,0.909760798008,2.2599691163841222
"Cc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
",3.98272,0.655584075303,2.6689004609421545
"C[C@](NC(=O)c1ccccc1SCC#N)(C(=O)[O-])C1CC1
",0.95068,0.801340773783,3.347473007141001
"COC(=O)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
",2.1699,0.633230234573,2.011971130210526
"CN(Cc1ccccn1)c1nc[nH+]c2nc(N)ccc12
",1.0575,0.777282135563,3.4743964319962126
"CCc1ccccc1NC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O
",2.3506,0.7851322,2.4555570926075507
"CC(=O)Nc1ccc(C2=NN=C(Nc3ccc(Cl)cc3)SC2)cc1
",4.2174,0.828554979692,2.2686568842575774
"O=C(NCCc1nnc2n1CCC2)N[C@@H]1CCSc2ccc(F)cc21
",2.4422,0.87717051294,3.1082493545143373
"CC(C)n1cc(C[NH+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1
",3.2274,0.605967778578,4.051317748598853
"C[C@H](C(=O)N1CCC[C@H]1C1CCCC1)c1cccs1
",4.0328,0.7870495333230001,3.127108862646846
"CC[C@H](NC(=O)c1ccc(-c2ccc(OC)cc2F)cc1F)C(=O)OC
",3.3218,0.7856183160469999,2.511376330697212
"Cc1[nH]c(C(=O)N(C[C@@H]2CCCCO2)C(C)C)c(C)c1C(=O)OC(C)C
",3.61644,0.762775332198,3.0106740988445573
"Cc1ncsc1C(=O)NNC(=O)NC[C@H]1C[C@]12CCc1ccccc12
",2.29962,0.739341686171,3.9763183520924574
"CSC1=C(c2ccccn2)[C@H](N)N=N1
",1.8638,0.80809868105,3.744927887380728
"Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1
",0.80872,0.859797854533,4.1710634842685215
"Cn1nnnc1-c1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1
",1.4515,0.719441336901,2.350507642033646
"O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(Cl)ccc1Cl
",3.3179,0.711721395299,2.2908025663867377
"C[NH2+][C@H]1CC(C)(C)Oc2cc(F)ccc21
",1.6211,0.755029664082,3.987686846383689
"Cc1nnc(CCC[NH+]2CCC[C@H](CCC(C)C)C2)o1
",2.04172,0.834901662851,4.580882067108541
"Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccn3)[NH+]3CCC[C@@]23C1=O
",1.91092,0.925653044813,5.036192242500098
"O=C(C[NH+]1CCCC[C@H]1CCO)Nc1cc(C(F)(F)F)ccc1Cl
",2.1171,0.751253078534,4.149297198636823
"CCc1cccc(C)c1NC(=O)[C@@H](C)N(C)CC#N
",2.3398,0.826640059128,2.753631652452926
"O=Cc1cc(C(=O)CCl)c[nH]1
",1.2487,0.427823473636,3.1103434132203063
"CC(C)c1[nH+]ccn1CCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
",1.6681,0.6347855669770001,2.998809248735752
"C[NH2+][C@@H](c1cc(F)ccc1F)[C@@H](C)c1ccncc1
",2.3978,0.901793190217,3.7758696648634986
"COc1ccc(-c2cnc(-c3cc[n+](CCCN=C=S)cc3)o2)cc1
",3.7976,0.272355994943,2.9147523952915013
"N#Cc1ccc(C[NH+]2CCCC[C@@H]2CO)cc1
",0.48798,0.8112380827150001,4.423889418045802
"CN1C(=O)C[C@H](NC(=O)N[C@@H]2CCOc3ccccc32)[C@H]1c1ccc(Cl)cc1
",3.4348,0.812885141033,3.4465548403475332
"Cc1ccc([C@@H](C)NCCc2nc(-c3ccccn3)cs2)cc1[N+](=O)[O-]
",4.31502,0.475619810602,2.8347733088237685
"C[C@H]1CCN(C(=O)[C@H]2C=C[C@@H]([NH3+])C2)[C@H]2CCCC[C@H]12
",1.6002,0.724087163707,4.6962737517480235
"COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
",2.3263,0.6029295757450001,2.503252029160373
"COC(=O)NCCCC(=O)[C@H](C#N)c1ccc(F)cn1
",1.53318,0.804615925115,3.0612974677093976
"[O-]c1nc(C(Cl)(Cl)Cl)nc2c1cnn2-c1ccccc1
",2.7158,0.6411551522110001,2.973594092094734
"CN1C=CC2=NN(C)[C@@H](SCc3ccccc3)C2=C1
",2.8903,0.835377745366,3.8393570494089113
"CC[NH+](CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C)C[C@H]1CCOC1
",0.3322,0.673719508283,4.477438122172818
"Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c(C)c1S(=O)(=O)N(C)C
",3.2511400000000004,0.5364259286940001,3.256013035702436
"CCC[NH2+][C@@H](Cc1ccc(CC)cc1)[C@]1(C)CCCO1
",2.7026,0.8102450719509999,4.116399476015422
"Cc1ccc(-c2noc3ncnc(N4CCC(C(=O)NC(C)C)CC4)c23)cc1
",3.33422,0.734811022889,2.3913308138934326
"CCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c([N+](=O)[O-])cc2c1=O
",3.8681,0.370588649274,2.3330579784700376
"O=C(Cn1c(=O)cnc2ccccc21)NCCC[NH+]1CCCC1
",-0.4185,0.7385246357199999,3.404670657015165
"N#Cc1ccc(F)c(CNC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1
",0.97878,0.655719603792,3.247060029941092
"NC(=O)COc1ccc(C[NH2+]Cc2ccon2)cc1
",-0.1977,0.745903612452,3.2732797127552877
"CCS(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1
",4.5407,0.50242950684,2.0954730772209462
"C[C@H]1C[C@@H](C)CCN(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ncon2)C1
",3.89,0.869287572109,3.5403730876578314
"C[C@H](CC(=O)Nc1ccc(F)cc1)[NH2+]CCn1c(=O)[nH]c2ccccc21
",1.4494,0.604031690517,3.306629649780109
"CC(C)c1cc(C(=O)Oc2ccccc2Cl)on1
",3.6706,0.610613689245,2.2113701952226847
"CCn1c(-c2ccncc2)nn(C[NH+]2CCC[C@@H](OC)C2)c1=S
",1.14719,0.8441507104889999,4.4273174543339255
"Cc1ccc(OCc2nc3ccccc3n2C[C@H]2CCCO2)c(C)c1
",4.4111400000000005,0.66263927422,2.517631230172924
"CC(C)[NH2+]Cc1cnn(Cc2ccc(Cl)cc2)c1C1CC1
",2.934,0.866805070511,3.095526540901531
"CCCCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc(OC)cc2)C1=O
",0.693,0.648218925005,4.224802166993922
"COc1cncc(-c2ccnc(Cl)n2)c1
",2.2006,0.731959144425,2.2490490400919314
"CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1cccs1
",5.1632,0.559258618006,3.339438822967169
"CCN(C(=O)[C@H]1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1)c1ccccc1
",4.5522,0.59838768588,2.6705755121456125
"CC(C)CO[C@H](C)c1noc(CN(C)c2ccc(F)c(F)c2)n1
",3.7178,0.754495619243,3.1192670197173684
"C[C@@H](c1ccco1)N(C(=O)Nc1ccccc1SC[C@H](C)C#N)C1CC1
",5.288880000000002,0.649715310087,3.4347973806139622
"Cc1ccc(S(=O)(=O)N2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)cc1
",2.7117400000000003,0.661359369337,2.4540954292780466
"Cc1ccc(-c2ncc(CN3CC[C@@H](C[NH+]4CCCCC4)C3)s2)o1
",2.60222,0.900981173412,4.143139341864957
"CCC[NH2+][C@]1(CO)CC[C@H](Sc2ccccc2F)C1
",2.1748,0.842558609128,4.492314270572256
"N#Cc1ccc(-c2csc([C@@H]3CSCCS3)n2)cc1
",4.20288,0.7998682581059999,3.3062973441142063
"c1cnc(NCc2cccnc2-n2cncn2)nc1
",1.0644,0.758580859957,2.38627566417229
"NC(=O)COc1cccc(CNC(=O)[C@H]2CCCC[C@H]2C(F)(F)F)c1
",2.5356,0.818519242454,3.0022465520761092
"O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc[n+]1[O-]
",0.8705,0.505962263301,3.123753838629412
"COC(C)(C)C[C@H](C)NC(=O)C(=O)Nc1ccc(-n2cncn2)cc1
",1.5256,0.78106844939,2.930643939203025
"C[C@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(Oc3ccccc3)cc2)C1=O
",4.7523,0.656397690512,3.554855114360117
"COc1ccc(C)cc1N1C[C@H](C(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1=O
",3.53772,0.798497373867,3.1453159198605536
"Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c(C)o2)cc1
",3.88844,0.769410107064,2.007859353393416
"O=C1c2c(O)ccc(O)c2C(=O)c2c(Cl)ccc(Cl)c21
",3.18,0.616430759126,2.3560593851350258
"CC(C)CNC(=O)Cc1ccc(NC(=O)c2cc3c(s2)S(=O)(=O)CC3)cc1
",2.6449,0.76866440331,2.626031192607252
"CCc1ccc(C)nc1NC(=O)c1snnc1C
",2.36464,0.922401038191,2.5217594259919154
"O[C@H](C1CC[NH+](Cc2ccsc2)CC1)C(F)(F)F
",1.4662,0.8693684102120001,4.694364958449733
"Cc1ccc2c(c1)OCCC[C@@H]2[NH2+]CCCCC(F)(F)F
",3.50472,0.8089540959460001,3.859573027727018
"C[C@](NC(=O)C[C@@H]1CCC[NH2+]C1)(C(=O)[O-])C(F)(F)F
",-1.463,0.6990872633849999,5.078642680828665
"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1
",1.9366,0.921610406005,2.7113128680753267
"CC[C@@H](C)[NH+](CC(=O)N1CCCC[C@@H]1C)CC(=O)N1CCCC[C@@H]1C
",1.4718,0.7945840501279999,4.26357042149362
"O=C(Cn1c(=O)cnc2ccccc21)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
",0.5912,0.735772465375,3.2989842819668107
"C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc2ccccc2c1O
",1.247,0.7863699500489999,3.7538138192747783
"Cc1ccccc1[C@@H]1CCCN1C(=O)c1cc(-c2cccs2)on1
",4.68882,0.665044867738,2.7144829078764108
"O=C(Nc1ccc2[nH]ccc2c1)N1CCc2cc(Cl)cc(Cl)c2C1
",5.0649,0.600398130415,2.3897766166990486
"O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
",5.1009,0.617841329953,4.419946780525475
"C[C@H](Oc1ccccc1Br)C(=O)N1CCOC[C@H]1C(N)=O
",0.9291,0.8822216763680001,3.0140544824047524
"Cc1nc([C@H](C)[NH2+]Cc2ccccc2)cs1
",2.27612,0.863964843532,3.624649205130568
"Cc1ccccc1[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@H]21
",5.0575199999999985,0.7303872903190001,3.310139893355415
"C[NH2+][C@@H]1CCOC[C@H]1Cc1ccc(Cl)c(Cl)c1
",2.1342,0.901463872241,3.961982549913936
"CCCCOCCCNC(=O)N(C)C
",1.4644,0.641367127417,2.0597320026961867
"O=C(Nc1ccc2ncccc2c1)[C@H]1CS[C@H]2c3ccccc3C(=O)N12
",3.4433,0.743492868963,3.0176801741362294
"Cc1ccc(N(C)S(=O)(=O)C[C@@H]2CCCO2)c(C)c1
",2.24844,0.853145520061,2.8433449138521603
"COC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2cccnc2)S1
",0.8852,0.5853894000800001,3.59816019793068
"COc1ccc(NC(=O)CSc2nc3ccc(N)cc3s2)c(OC)c1
",3.6265,0.492325072967,2.0940612036739332
"CNS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
",2.3255,0.7950831254340001,1.7568963100403536
"CC(=O)Nc1cc(NC(=O)N[C@@H](C)c2ccccc2C(F)(F)F)ccc1Cl
",5.1999,0.636088006358,2.5367407292800355
"Cc1nn(C)c(C)c1C[NH2+]CC(=O)NC1CC1
",-0.6210600000000001,0.746890087773,3.4269485216398863
"CCCOc1ccc(C[NH+]2CCCC[C@H]2C2OCCO2)c(O)c1
",1.4913,0.8412694088349999,4.315648881116099
"[NH3+][C@H](c1ccc(F)c(Br)c1)[C@@H]1Cc2ccccc21
",3.2111,0.8688247648999999,3.5493308284544343
"Cc1cnc(CN2CC3(CCC2=O)CC[NH+](Cc2ccccc2F)CC3)cn1
",1.91182,0.8828781228039999,4.0571089061803125
"COc1ccc(/C=C/C(=O)N[C@@H](C)Cc2cccs2)cc1OC
",3.5259,0.7714263253039999,2.545955033242304
"Cc1nccn1-c1ccc(NC(=O)Cc2c[nH]c3ccccc23)cn1
",3.23822,0.59308651787,2.2446118262714787
"Cc1ccc(CSCC(=O)N[C@@H](C(N)=O)c2ccccc2)cc1
",2.57102,0.818480780625,2.3610960983310623
"CN(C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1c(Cl)cccc1Cl
",4.1684,0.7209097087749999,4.293083063596265
"O=C(NCC1(CCO)CCCCC1)c1cnoc1-c1ccco1
",2.9973,0.8456712937440001,2.9006603240645337
"CC(=O)c1cccc(OCc2cc(C(=O)/N=c3/sccn3C)no2)c1
",2.5973,0.653424430583,2.6175355265341733
"CSC[C@@](C)(O)CNc1ncc(C(N)=O)cc1Cl
",1.3598,0.743778194206,3.3050290738343504
"O=C(Nc1cc(-c2ccccc2Cl)no1)c1cc(-c2cccnc2)nc2ccccc12
",5.8575,0.383344332813,2.302282909012371
"CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cccc(F)c2)C1
",4.4889,0.581750883266,2.9178658976939964
"O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCN1CCOCC1
",2.8451,0.633400756799,2.131844236307636
"COCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O
",-0.8838,0.545063473684,3.4228429398408102
"C[NH+]1CCN(c2ncc(C[NH+]3CC[C@@H](Nc4ccc([N+](=O)[O-])cn4)C3)cn2)CC1
",-1.6162,0.4193726145660001,5.096876219264933
"C[NH2+][C@H](c1ccc(OC)c(Br)c1)c1cscc1C
",3.11022,0.905610083013,3.846060958449735
"O=C(OCCn1cncn1)c1ccc2[nH]c3c(c2c1)CCCC3
",2.4952,0.7506596223049999,2.457030496955735
"O=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1
",4.0534,0.579395182485,2.1526180607288747
"CC1(C)C([NH2+]C[C@H](O)c2ccc(F)c(F)c2)C1(C)C
",1.9962,0.8668299280149999,3.8021369438002335
"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
",3.8716,0.660483590734,2.2400071652975093
"Cc1ccc(C(=O)NCCNc2ncnc3sccc23)c(=O)[nH]1
",1.5299200000000002,0.622300443294,2.504927884861946
"CCC(=O)OC[C@H]1C=c2ccc(C)cc2=[NH+]C1=O
",-1.41468,0.7049955798530001,4.25788434306512
"C=CCc1ccccc1OC(=O)CCn1nnc2ccccc2c1=O
",2.5157,0.392486281428,2.2593666207920275
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)C3CCCCC3)c2)C1
",3.7579,0.7609324376809999,2.9543990837575542
"Cc1nc(CS[C@H]2CCN(c3c(F)cccc3F)C2=O)cs1
",3.76842,0.8243043389370001,3.260275063341848
"CC[C@H](NC(=O)CCc1ccccc1C)c1c(C)nn(C)c1C
",3.54546,0.865346271136,2.688449437299786
"COCCCNC(=O)[C@@H](C)Sc1ccc2ccccc2c1
",3.4731,0.6148236336680001,2.3530451528899885
"COc1cccc(NC(=O)C[C@@H](C)n2cccn2)c1
",2.4815,0.8962889430580001,2.528639193931056
"Cc1ccnc(NC(=O)c2ccc(-n3ccnn3)cc2)c1
",2.22302,0.799636493827,2.169986369486395
"O=C(COc1ccccc1Cl)Oc1ccc(-n2cnnn2)cc1
",2.3001,0.5282026122,2.0641025743515615
"CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
",2.9739,0.68353440531,2.1313729845425406
"CCC(=O)[C@@](O)(CC)[C@](C)(O)Br
",1.21,0.733536119876,4.09149141542286
"CCc1cc(C[NH2+]Cc2ccccc2N2C[C@@H](C)O[C@H](C)C2)on1
",2.1142,0.884761762466,3.989815410859384
"COc1ccccc1NCC(=O)NCc1ccc(C(=O)N2CCCC2)cc1
",2.6595,0.786363656842,1.8333543642048864
"C[C@H](c1ccncc1)N1Cc2cccc(C(=O)[O-])c2C1=O
",1.1621,0.8565836318019999,3.2404481255105893
"COc1cc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc(OC)c1OC
",3.22454,0.6904893988580001,2.3688508849149446
"CCN(CC)C(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2)CC1
",3.51422,0.7070146151729999,2.6585125056229892
"CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CC[C@H](C)[C@@H](O)C1
",1.3604,0.8258183209639999,3.380855770581782
"Cc1nc(C)c(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1
",3.01154,0.8149821658349999,1.9701159268373212
"Cn1c(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc(=O)n(C)c1=O
",1.6382,0.6830781748729999,2.422692511626705
"Cc1nc2n(n1)C[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)CC2
",2.28662,0.854485605459,2.8950248680753266
"CC(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)C(C)C)cc1
",4.3721,0.725974310482,1.8753790019230312
"CC[C@@H](C)CN(CC)c1cc(Cl)ccc1C#N
",4.08408,0.7580293244859999,2.869751592559245
"CNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C(C)C)CC1
",2.01392,0.890836327642,2.0800838529410672
"O=C1COc2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2N1
",1.1282,0.8629409642270001,2.9669576936148
"CC[NH2+][C@@H](c1ccsc1)c1ccc(Br)o1
",2.7763,0.914987454497,4.218419373980878
"COc1ccc(Cl)cc1CNC(=O)[C@@H](C)OCc1ccccc1
",3.5701,0.821773679332,2.2544231989227783
"Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c1CCO
",3.18472,0.637812147298,2.230644408700712
"CC[NH2+][C@@H]1CCCC[C@H]1[C@@H]1CCOC2(CCCC2)C1
",2.8679,0.828560322778,5.044535079359514
"Cc1cccnc1CN1CCC([NH+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1
",1.2717200000000002,0.8767343704889999,4.07080621910322
"Cn1c(Cl)cnc1CN[C@H](C(N)=O)C(C)(C)C
",1.0631,0.859821712905,3.2667766457669085
"CCCNc1ncc(C)c(-c2ccnn2C)n1
",2.00742,0.8785297560590001,2.5191781203020955
"C[C@](O)(CC[NH3+])[C@H]1CCOC2(CCOCC2)C1
",0.3452,0.7693519022600002,4.970456774679447
"CCS[C@H]1CCCCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1
",3.8409,0.854225235943,2.778608469372081
"CCCOc1cccc(OCC(=O)Nc2ccc(C)cc2C)c1
",4.10974,0.8049848778550001,1.70170711025194
"O=C(NC[C@@H]1CC[NH2+]C1)c1ccc2c(c1)OCCO2
",-0.2291,0.818146654275,3.5705586078504687
"O=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1N1CCN(c2cccc[nH+]2)CC1
",2.7910000000000004,0.47433917473,3.1583339796877934
"O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1Cl
",3.0913,0.244212825767,2.0925038079918683
"Cc1cc(OCC(=O)OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl
",3.69782,0.762301400358,2.0097816724158437
"O=C(/C=C/c1cccc2ccccc12)NCC(=O)NCC(F)(F)F
",2.6477,0.822034965909,2.1673822873424875
"O=C(NCCO)c1ccc(C(=O)C(=O)c2ccccc2)cc1
",1.4743,0.630744947778,1.769092091678072
"COC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccc(OC)cc2)C1
",1.1603,0.910925449344,3.7659424777505297
"C=CC(=O)N(C(=O)C=C)[C@H](CS)C(=O)[O-]
",-1.2381,0.497487481352,4.356348335472264
"Cc1ccc(NC(=O)N(C)CCCc2n[nH]c(N)c2C#N)cc1
",2.2685,0.787579098347,2.5911806383584484
"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CCC[C@@H]1Cc1ccccc1
",3.3004,0.7800568667309999,2.8013723744668457
"O=C(Cc1cccc(C(F)(F)F)c1)NC[C@@H]1CCS(=O)(=O)C1
",1.7988,0.91898550231,2.6840818127215003
"COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)c1nc(C)cs1)CC2
",3.29762,0.891808711003,2.808987933469627
"COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
",4.2702,0.525851466199,3.013762958649205
"Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncn(Cc3ccccc3F)c(=O)c12
",3.97732,0.490015948487,2.3861844848708533
"O=S(=O)(NC[C@@H](O)Cc1ccccc1)c1ccccc1F
",1.7076,0.8601943880060001,2.3091628582354917
"CC(=O)Nc1ccc(SCC(=O)NCCc2ccc(Cl)cc2)cc1
",3.7494,0.7159213641140001,1.7878291840805165
"C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",5.0368,0.6391319030179999,2.481230929490783
"Cc1ccc(C(=O)Nc2ccc(N3CCn4c(nc5cc(Cl)ccc54)C3)cc2)cc1
",5.27062,0.476904448344,2.1474963139052985
"Cc1ccc2ncc(C(=O)Nc3ccnn3Cc3ccsc3)n2c1
",3.20132,0.61253173839,2.6298018149790305
"Cc1cc(O[C@@H]2CCC[C@@H]([NH3+])C2)n2ncnc2c1
",0.96962,0.871908139694,4.227427104124464
"N#Cc1ccc(OC2CCC(NC(=O)C3(c4cccc(F)c4)CCC3)CC2)nc1
",4.02048,0.8027452890800001,2.6101980077121443
"CC(C)C[C@H](C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O
",2.7925,0.8415805394499999,2.692292246895599
"Fc1ccc2c(c1)CCN(Cc1cn3cccnc3n1)C2
",2.4267,0.7235217887630001,2.4350140918961887
"Cc1nc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)ncc1C(=O)[O-]
",0.71822,0.750668440883,2.558522640148592
"Fc1ccc(/C=N/Nc2cnccn2)cc1
",2.0617,0.633549469357,2.164882026903161
"COc1ccccc1N1C[C@H](C(=O)Nc2c3c(nn2C)CSC3)CC1=O
",2.1671,0.893035534002,3.028415512565971
"C[C@@H]([NH3+])CCC[C@@H](C)C(=O)N1CCO[C@H](CC(=O)[O-])C1
",-1.2094,0.669446440489,4.456257834666053
"Cc1cccc([C@H](O)CN[C@@H](C)c2cccc([N+](=O)[O-])c2C)c1
",3.59584,0.615049203359,2.9416263454428164
"COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1
",3.2093,0.551521850123,2.717286342176724
"O=S1(=O)CC[C@@H]([NH2+][C@H]2CCCC[C@H]2[C@@H]2CCC[NH2+]2)C1
",-0.9785,0.7360845971709999,5.798449369108655
"COc1ccc2c(c1)[C@H](N)[C@H]([NH+](C)C[C@@H]1C[C@@H]1C)C2
",0.7904,0.854846093238,4.765747716245065
"Cc1noc(-c2ccccc2OCc2nc(C3CC3)no2)n1
",2.88442,0.7095557142319999,2.390843789879065
"C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",3.4633,0.6047408705439999,3.388734301092283
"O=C(CCc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1
",4.0844,0.538831463192,3.0521751620880737
"Fc1ccc2c(c1)[C@@H]([NH2+]Cc1csc(Br)c1)CCS2
",3.9502,0.8480651552130001,4.109233692765556
"O=[N+]([O-])c1cccnc1Sc1nnnn1-c1ccccc1
",2.1167,0.539110565591,2.2626829646944646
"Cc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1
",3.91484,0.433724209971,2.5444099029310543
"CCCc1cc(NC(=O)NC[C@@H](C)C[NH+]2CCCCC2)n(C)n1
",1.199,0.7148492274070001,4.19125941194053
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(=O)N[C@@H](C)[C@@H]1CCCO1
",2.11134,0.825124566284,3.0769520697604325
"Cc1ccsc1[C@](C)(O)[C@]1(C#N)CCc2ccccc2C1
",3.9629,0.880051634474,3.8669956054547012
"CCC[C@H](O)CCc1nonc1C
",1.4716200000000002,0.759868690579,3.1936235901589543
"Fc1ccccc1[C@@H]1C=C(c2cc[nH+]cc2)NO1
",2.2568,0.879638623144,4.3752128365339145
"CC1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1
",3.4968,0.734770662212,2.2755223375620712
"CC(=O)Nc1ccc(C[NH+](C)[C@H](C)C(=O)OC(C)C)cc1
",0.9998,0.780233530091,3.7424626104835688
"O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1
",2.9160000000000004,0.593365564678,3.812702129190909
"CC(=O)Nc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
",4.6863,0.587262471327,2.0455699735225394
"[NH3+]Cc1ncoc1-c1ccc(Cl)cc1
",1.7369,0.825540779147,3.0612878933844456
"COc1ccc([C@H]2CCN(S(=O)(=O)c3ccc(OC)cc3OC)C2)cc1
",2.8906,0.768229487986,2.4409591146506706
"CCc1noc(CC)c1CNC(=O)c1cc(S(=O)(=O)N(C)C)oc1C
",1.88112,0.8037273613570001,2.979821844672625
"C[C@H]([NH2+][C@@H](CO)c1cc(F)c(F)c(F)c1)c1ccccc1F
",2.6010000000000004,0.64411240696,3.881524325260135
"Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(-c3ccc(F)cc3)cs1)c(=O)n2C
",1.335,0.5487172375339999,2.396203383059687
"NC(=O)C1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)CC1
",1.8632,0.937125304219,2.1353899504886265
"CCOCC(=O)NNC(=O)Cc1c(C)nn(-c2ccc(C)c(Cl)c2)c1C
",2.17736,0.7566793035870001,2.332756466711766
"COc1ccc(Cl)c(NC(=O)Nc2c(C)n[nH]c2C)c1
",3.3325400000000003,0.7973584595890001,2.100899291894933
"C[C@H](O)C1CCN(C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)CC1
",3.0592,0.818355134354,3.4757292468320804
"CN(C(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1)C1CCCCC1
",5.3966,0.665992107678,2.098789275431894
"N#Cc1cccc(-c2nc3ccccc3s2)c1
",3.83498,0.623271587677,1.8716613510713245
"CC(C)(C)c1cnc(CSc2nnc(C3CC3)n2C2CC2)o1
",4.0682,0.7492092225110001,2.7210668628614094
"NC(=O)c1ccnc(NC[C@@H]2CCC[C@@H]2O)c1
",0.7534,0.730403326807,3.0309815883754734
"Cc1noc(C)c1CN[C@H](C)c1ccccc1C(F)(F)F
",4.16104,0.884978616595,2.7213159221207595
"CCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2
",4.393,0.3141631626,3.1692188374588195
"Cc1ccc(OCC(=O)N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1
",1.76042,0.484555302371,2.487883903092463
"COC(C)(C)C[C@H](C)NC(=O)N[C@H]1c2ccccc2C[C@H]1O
",2.1475,0.783143851883,3.456897960563936
"CCN1CC[NH+](C[C@H](C)CNC(=O)N2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)CC1
",-0.6473,0.6716281023620001,4.401427488292124
"CC[C@H](Oc1cccc(C)c1C)C(=O)N[C@@H](CC)c1ccc(C)cc1
",5.03676,0.7359785609180001,2.7703776557550377
"CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1
",0.8647,0.820895110518,2.070318118675333
"CC(C)Oc1ccc(Br)c(CO)c1
",2.7286,0.882239145016,2.022511398360475
"CC(C)(C)OC(=O)N1CCC2(CC1)SCC[C@@H]2CO
",2.5015,0.803883458197,3.958007156369152
"Cc1ccc(-c2noc([C@H](C)NC(=O)C(C)C)n2)cc1
",2.87822,0.922383841078,2.5018121530240838
"Cc1cccc(N[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1
",3.50152,0.834560947981,2.4411835000664137
"COc1cc(NC(=O)C2(c3cccc(Cl)c3)CC2)c(OC)cc1NC(=O)c1ccccc1
",5.2798,0.494909911329,2.1523955885497834
"COc1ccc(NC(=O)COc2cc3sc(C)nc3c3sccc23)cc1OC
",4.85412,0.466940360258,2.372661006201124
"CC[NH+]1CCN([C@H](C)CNC(=O)CCC2CCN(C(C)=O)CC2)CC1
",-0.2498,0.686187604938,3.864316065337759
"CCc1nn(C)c(N[C@H]2CCN(C(=O)C3CCCC3)C2)c1[N+](=O)[O-]
",2.0937,0.6594669392270001,3.0392975281814785
"Cc1nc(-c2ccccc2)sc1CNC(=O)c1scnc1C1CC1
",4.38242,0.707361525889,2.5711311317492167
"Cc1ccc(C[C@@H]([NH3+])C2(N(C)C)CCCCC2)cc1C
",2.72094,0.895391815379,3.4875676774996074
"COC[C@@](C)(C#N)NC(=O)CC1CCC(C)(C)CC1
",2.63778,0.828939903627,3.300448847023061
"CC[NH2+]Cc1n[nH]c(C)c1S(=O)(=O)NC1C(C)(C)C1(C)C
",0.51432,0.728532850608,3.9423795178680665
"C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CSc2ncccn2)n1C
",2.779,0.5492011794389999,3.3324911436077262
"CCN(CC)C(=O)c1ccc(OCC(=O)Nc2ccccc2C)cc1
",3.49452,0.82040957565,1.7213606867260935
"C[C@@H](NC(=O)NCc1ccc([S@](C)=O)cc1)c1cccc2ccccc12
",4.1376,0.685674172448,2.835348731965313
"FC(F)(F)c1cccc([C@H]2CN(Cc3cnc(Cl)s3)CCO2)c1
",4.3888,0.7750211226739999,2.990825565786684
"Cc1ccc(C(=O)NCC(=O)NCCc2cccc(F)c2)cc1C
",2.53124,0.8545952211419999,1.7672284411886423
"C[C@@H]1[NH2+]CCC[C@@H]1C(=O)N1CCC[NH+]2CCC[C@@H]2C1
",-1.3721,0.639222351295,5.986543075402361
"c1ccc(-c2ccn(Cc3ccon3)n2)cc1
",2.5864,0.6860032245209999,2.2809652243744925
"COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cc(Cl)ccc2F)c1
",4.4736,0.7689781220919999,2.431300460942154
"CS(=O)(=O)c1ccc(OCc2csc(-c3ncccn3)n2)cc1
",2.5826,0.703678882063,2.2030985142325754
"COc1ccc(OC)c([C@@H]2CC(=O)NC3=NC(SC)=NC(=O)[C@@H]32)c1
",1.5812,0.904640781827,3.8105926584009406
"CC1(C)CCC[C@H]1NS(=O)(=O)c1cccc(C(=O)[O-])c1
",0.9071,0.907837971813,3.2798163022082316
"O=C(COc1ccc(F)cc1F)c1ccc2c(c1)CCCC2
",4.1053,0.76475300467,1.9486815989450008
"CC(=O)Nc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1C
",3.31212,0.7542538699570001,2.002676950462357
"CCc1cc(N[C@@H](C(=O)N2CCOCC2)C(C)C)nc(-c2ccncc2)n1
",2.3963,0.842452397465,2.9474092525375997
"O=Cc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1
",3.0159,0.8029371445550001,2.1769126567611448
"C[C@H](NC(=O)c1ccoc1)C(=O)O[C@@H](c1ccccc1)c1ccncc1
",3.1257,0.681793765862,3.0300170729216545
"CCc1nc(C(=O)N[C@@H](C)c2ccc(C)s2)n[nH]1
",2.22802,0.8914998267569999,3.134759112295888
"Cn1cccc1[C@@H](O)CNC(=O)CCS(=O)(=O)c1ccccc1
",1.0387,0.8014480737369999,2.7952539015855
"COc1ccc2nc(NC(=O)Cc3ccc4c(c3)OCO4)sc2c1
",3.2148,0.7762423591200001,2.0504985182757327
"CCOc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
",4.0529,0.569168643241,2.3205743739856324
"Cn1ncnc1NC(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1
",-1.1335,0.694138880281,3.5953532053278114
"OC[C@H]1CCC[NH+](C2CCN(Cc3sccc3Cl)CC2)C1
",1.6531,0.886288910361,4.589628913852333
"O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccc(Cl)c1
",2.6515,0.5805670743770001,3.9426701740118713
"Cc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1C
",3.01732,0.741095604224,2.8491963807659846
"COc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1
",4.315919999999998,0.55492235647,2.9413748300474225
"CCOC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccccc2C(C)C)c1
",3.4739,0.6322511993550001,2.8696847418786096
"C[NH+](C)[C@@H]1CC[C@H](NCc2cc(-c3ccccc3)[nH]n2)C1
",1.2319,0.7828711312250001,4.0578980185181575
"COc1ccc(-c2cc(CC3(NCc4ccco4)COC3)no2)cc1
",3.0445,0.70473655489,2.6310940180522997
"CC(C)c1ccc(NC(=O)C(=O)NCc2cccc(C(N)=O)c2)cc1
",2.1638,0.730013578342,1.8669308348388505
"O=C(CCNc1ncnc2c1oc1ccccc12)Nc1ccc(Br)cc1
",4.5792,0.480540492225,2.2033821210426083
"Cc1ccc([C@H](C)NC(=O)C(=O)Nc2cccnc2C)cc1
",2.51434,0.853971749483,2.4326135655588264
"CN(CCOc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-]
",2.6747,0.579266919469,1.9219546842164397
"Cc1nc2n(n1)C[C@@H](NC(=O)c1ccc(-n3ccnn3)cc1)CC2
",0.91202,0.785205243423,3.1489415891950907
"Cc1cc(N(C)C)ccc1NC(=O)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",4.10502,0.787557562069,2.794265824929637
"Cc1ccc2nc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)cc2c1
",2.94356,0.7277677201389999,2.212438269143677
"CC[C@H](C)c1ccc(OCC(=O)N/N=C(\C)c2ccco2)cc1
",3.7123,0.6080730706390001,2.604594559869524
"CC[C@H](c1ccncc1)N(CC)C(=O)c1cc([N+](=O)[O-])c(C)s1
",3.97312,0.571250080912,3.1001351515855013
"CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCN(C(C)=O)C2
",5.2969,0.363585125575,2.3676922849674096
"COCC(=O)N1CCC(c2ccc(C(=O)NC3CCCC3)c(N)n2)CC1
",1.6886,0.839348141707,2.3993076599418317
"Cc1nc(C)n(-c2ccccc2NC(=O)NC[C@@H](C)[S@@](C)=O)n1
",1.7726400000000002,0.8777653590250001,3.4459340377505097
"Cc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)CC(C)C)nn2c([O-])c1Cc1ccccc1
",4.32982,0.390693758184,2.9545293828671024
"CCn1ccc2cc(NC(=O)c3cccc(N4CCNC4=O)c3)ccc21
",3.4431,0.742427496829,2.249221489463661
"COCCOc1cccc(C[NH+]2CC[C@H]3OCCC[C@@H]3C2)c1
",1.2956,0.8132434458600001,4.289347013818373
"C=CCN(CC(=O)[O-])C(=O)c1cc(-c2csc(C)n2)c[nH]1
",0.8247200000000001,0.813116858443,3.174081816718642
"CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1[N+](=O)[O-]
",4.349,0.430988629409,2.329857840520651
"Cc1cc(Br)cc(C)c1OCC(=O)N1CCN(c2ccccc2)CC1
",3.79354,0.755430575416,1.965405082330488
"CC(C)[C@@H](CO)NC(=O)NC[C@H]1CCO[C@H]1c1ccccc1
",2.0803,0.7566087287379999,3.3663960002661693
"CC(C)C(=O)c1ccccc1NC(=O)c1ccn(C2CCCC2)n1
",4.0892,0.810764512229,2.2936271478814216
"O=C(c1ccccn1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
",2.4193,0.8504867963989999,2.814146492460841
"Cc1ccc(F)cc1[C@@H](O)[C@@H]1C[NH+]2CCN1CC2
",-0.24978000000000006,0.784272785772,5.309057090645458
"CC[C@@H](C[NH2+]C(C)(C)C)c1cccc(Cl)c1
",3.1955,0.820330118858,3.59053383607091
"CC(=O)Nc1ccc(C(=O)N2CCCSC[C@@H]2C[NH+]2CCCC2)cc1
",1.2714,0.858052317515,3.851096614788309
"O=C(Cn1cnc2ccccc2c1=O)NCc1cnn2ccccc12
",1.3606,0.6179566576519999,2.2645218368088877
"O=C(OCc1ccccn1)c1cccc(CS(=O)(=O)c2ccccc2)c1
",3.4125,0.611738445032,1.952134720232893
"CC[C@H](C)NC(=O)c1cccc2c1N[C@@H](c1ccc3ccccc3c1)[C@H]1CC=C[C@H]21
",6.1946,0.514732398529,3.5144728185827567
"NS(=O)(=O)c1ccc(O[C@@H]2CCC[C@@H]([NH3+])C2)cc1
",0.2659,0.844823963955,3.5137854709883705
"CS[C@H]1CCC[C@@H](NC(=O)N[C@@H](c2ccccn2)C(C)C)C1
",3.7521,0.8428618714689999,3.535676397288501
"CC(C)(C(=O)c1cccc(C(F)(F)F)c1)N1CCOCC1
",2.9989,0.795567766869,2.355242810715572
"COc1ccc(Br)cc1CN(C)C(=O)c1nn(C)c(=O)c2ccccc12
",2.9768,0.649816883549,2.1749698740790446
"Nc1nc2n(n1)[C@@H](c1cccs1)C[C@@H](c1ccc(Cl)cc1Cl)N2
",4.3749,0.676637465151,3.8284880837045545
"Cn1ncc2c(N3C[C@H](O)[C@@H]([NH+]4CCCC4)C3)nc(C(C)(C)C)nc21
",-0.111,0.819299197033,4.680958028425845
"CC[NH2+][C@H](C)CCN1CC[NH+]2CCCC[C@@H]2C1
",-0.8987,0.671607918943,5.916569740947718
"O=C(NCCC[NH+]1CCC[C@H](c2nccs2)C1)C(F)(F)F
",0.974,0.805329977776,4.624408382508157
"CCc1nn(CC)c(C[C@@]2(CC(C)C)CCC[NH2+]2)c1Br
",2.9125,0.839587745837,4.3789629222548525
"Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-]
",4.15822,0.369022377005,2.0627136583535286
"CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(OC)nn1
",2.6963,0.8707341728460001,2.994034383659221
"O=C(NCCc1ccc(F)cc1)Nc1ccccc1N1CCCCC1
",4.1802,0.823215664938,1.8118379590428173
"COc1ccc(C(=O)N2CCC[C@@H](c3nncn3C(C)C)C2)cc1F
",3.0265,0.844386925266,2.8284160653377586
"O=C1C=c2cc(F)ccc2=[NH+]1
",-2.1534,0.47634820651,4.1670668375379245
"CCc1cc([C@@H]2CCCN2C(=O)c2c(-c3ccccc3Cl)noc2C)on1
",4.8311199999999985,0.614527321671,2.996334727063076
"CNC(=S)N(Cc1cccnc1)C1CCCC1
",2.3305,0.8333409998360001,2.298483850286397
"CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cc(OC)ccc3OC)[C@H]2C1
",2.83914,0.796892949165,3.730200033249013
"CC(C)C1C[NH+](C[C@H]([NH3+])[C@@H](C)O)C1
",-1.8516,0.506009402655,5.780786662138149
"Cc1ccc2nc([C@H](C)Cl)n([C@H]3CC[NH+]4CCC[C@H]34)c2c1
",2.63662,0.843914897597,4.9147728572051195
"CCc1nn(C)cc1CNC(=O)c1cn(CCC(C)C)nn1
",1.5501,0.849395109147,2.6615737985486736
"Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccc(F)c(Cl)c1
",6.19091,0.457075617499,2.8451596558199554
"COC(=O)[C@]1(NCC(C)C)CCCS[C@H]1C
",2.0593,0.7729493234999999,3.9142673503984553
"CCOc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)c(C)c2)cc1
",2.22232,0.838226047288,1.8824321046893184
"CCOc1cc2c(cc1NC(=O)[C@@H]1Cc3ccccc3O1)O[C@@H](C)C2
",3.3509,0.910702361701,3.0288018196346367
"Cc1nonc1CSCC(=O)[O-]
",-0.63888,0.6500818380919999,3.5122772257435013
"CC(=O)NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S1
",4.1645,0.7464584979979999,2.261789727020208
"O=C(CCN1C(=O)COc2ccccc21)N1CCC2(CCCO2)CC1
",1.9737,0.8457193840330001,2.97850330604226
"CCCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)[nH]c(C)c1C(C)=O
",3.13402,0.7614010599429999,2.225754106440707
"C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccco1
",1.2619,0.792012504588,2.576162691842381
"O=C(Cn1ccc(-c2ccco2)n1)Nc1ccn(Cc2ccccc2)n1
",3.0266,0.575101375417,2.319765953000124
"O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Br)o1
",2.5409,0.838770783125,3.359581793639736
"CC[S@](=N)(=O)c1ccccc1
",2.11217,0.7262166512279999,2.7963034072165875
"Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)s1
",4.915019999999998,0.360223845075,2.5379696237201017
"Cc1ccnn1CCC(=O)N1CCCC[C@@H]1c1ccnc2cc(C(C)(C)C)nn12
",3.67562,0.658590892566,3.348101200695744
"CCc1ccc(S(=O)(=O)Nc2ccnn2[C@@H](C)CC)cc1
",3.2173,0.877246267904,2.66383289824808
"Cc1cc(Br)ccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1C
",3.1997400000000003,0.619495179536,3.5587929046216216
"Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1
",3.1055200000000003,0.580962717192,2.65071436477356
"Cc1nc2ncnn2c([O-])c1Cl
",0.15972,0.5987106115030001,3.4054856173518937
"CCN(CC)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",2.9745,0.7665851145899999,2.173808610342782
"CCOCc1c(C(=O)Nc2cc3c(cc2Cl)OCO3)oc2ccccc12
",4.6037,0.675881851268,2.331183335617508
"Cc1[nH]c2ccccc2c1CC(=O)OCC(=O)N(C(C)C)C(C)C
",3.20742,0.81488483046,2.3145359992562917
"COCC[C@@H](C)Nc1nc(Br)cs1
",2.7425,0.883790094356,3.1704928209281853
"CNC(=O)NC(=O)[C@H](Sc1ccc(C)cn1)c1ccccc1
",2.67902,0.847589067103,2.6523172469646745
"CC(=O)Nc1ccc(OCC(=O)c2cccs2)cc1
",2.9682,0.845188761037,1.7851976614732354
"C[C@H](O)C[C@@H](C)CNc1cc(-n2cccn2)nc(N)n1
",1.0634,0.738803362094,3.4902556645637173
"CCn1cc(C(=O)O[C@H](C)c2ccccn2)c(C(C)C)n1
",3.3394,0.7768420694529999,3.0402596886990096
"Cn1ncc2c1CCC[C@@H]2NC(=O)NC[C@H](Cc1ccccc1)[NH+](C)C
",0.8525,0.729903104828,3.8756495635661463
"O=C(NCCC1=CCCCC1)NC[C@@H]1CCC[C@H](O)C1
",2.7272,0.67475675316,3.1704240048441275
"Cc1nnc([C@H]2Cc3ccccc3CN2Cc2cccnc2C)o1
",3.38104,0.72591262583,2.998384446337948
"C#CCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2OC)cc1
",3.64298,0.35007280166500004,2.260486869921042
"Cc1ccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc1S(C)(=O)=O
",1.87202,0.8003000841560001,3.1590915488825555
"Cc1ccc([C@H](C)NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)o1
",2.69192,0.752617682732,3.798433153249847
"Cc1cccc(CCNC(=O)N[C@H]2CCC[C@@H]2C(N)=O)c1
",1.49072,0.7744807930069999,2.8082271569540502
"O=C(Cc1cn2ccccc2[nH+]1)Nc1cccc(F)c1
",2.0737,0.7812504947050001,3.1648203046752568
"CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Cl)cc(Br)c1OC
",3.6443,0.7395485949580001,2.9779998172170696
"COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2
",3.6462,0.566283685329,3.5578646110706473
"CNc1cc(C)[nH+]c([C@@]2(C)CCCN2C(=O)c2cncs2)n1
",1.85372,0.943438701025,4.434562904532913
"CNC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
",1.16042,0.916177101002,2.1712723818020616
"Cc1cc2occ(CC(=O)O[C@H]3CCCCNC3=O)c2cc1C
",2.80404,0.8787711648630001,3.0342321930056184
"CCOC(=O)c1sc2nn[nH]c(=O)c2c1C
",0.86472,0.797845397924,2.671166307516163
"C[C@H]1CCC[C@H](NC(=O)C[C@@H]2CCCO2)[C@@H]1C
",2.4964,0.8205560025849999,3.305635626305813
"CN(C)C(=O)C1CC[NH+](Cc2cccc(C(=O)Nc3ccccc3)c2)CC1
",1.822,0.8540115938339999,3.0391479398599994
"Cc1ccccc1C(=O)Nc1cccc(OC(F)(F)F)c1
",4.1459199999999985,0.8880575414280001,1.7137470687080327
"CCOC(=O)[C@@H]1CNCCN1S(=O)(=O)c1cn(CC)cn1
",-0.5714,0.7612756564450001,3.2452018637653213
"C[C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C(=O)Nc2nccs2)C1
",1.7076,0.898326357164,4.887051716514519
"COc1cccc([C@@H]2CN(C(=O)c3cccs3)C[C@H]2C(=O)N2CCCCC2)c1
",3.625,0.769946233114,2.9665668888044188
"COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)n[nH]c1C
",0.48222,0.7921585556499999,3.4124241204138075
"CCCC(=O)c1cn(CC(=O)N2CCOC[C@@H](CO)C2)c2ccccc12
",2.0914,0.806218168794,2.8567138493643096
"CC(C)[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1
",1.66328,0.911671469895,2.7825088817035493
"CCOC(=O)c1nc(COCC[NH3+])n[n-]1
",-1.631,0.477389003644,4.596845206716004
"CCn1cc(C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cn1
",0.1258,0.851287875564,3.0664707378017773
"C=CCNC(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O
",2.2686,0.782891292581,2.8312539001677006
"Cc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2F)c1
",2.74642,0.8577438704289999,1.8054741479738323
"C[C@H](NC(=O)c1ccc(F)nc1)c1ccc(-n2cncn2)cc1
",2.2924,0.751698787502,2.6395309557813054
"Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3ccc(F)cc3s2)n1
",4.92802,0.4523813681100001,2.3730861771412943
"N/C(=[NH+]/C[C@@H](O)c1cccc(F)c1)N1CCN(c2nccs2)CC1
",-0.4669,0.533279616989,3.58188771437426
"C[C@@]1(CNS(=O)(=O)c2sccc2Br)CCCO1
",2.358,0.916313597536,3.4587820913851197
"C[NH2+][C@@H](CCc1cc(F)cc(Br)c1)c1ccccc1
",3.4553,0.8493360120610001,3.3291109888028507
"O=C(N[C@H](c1ccc(F)cc1)[C@H]1CCCO1)c1cccc(OC(F)F)c1
",4.0772,0.8081855307439999,2.9574306446472267
"COc1cccc(CN(C(C)=O)c2c(C)nc3ccccn23)c1OC
",3.21302,0.70522061464,2.4938969504623567
"COc1cc2c(cc1OC)CN(C(=O)N[C@H](C)Cc1c(C)noc1C)CC2
",3.00754,0.862618354534,2.8775521096804564
"CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)CC1
",-0.9872,0.692917210616,3.0747722385457417
"CCN(C)C(=O)Nc1cccc(OC(F)F)c1
",2.7716,0.87927926749,2.0457314647836995
"CCC[C@H](Br)CC[C@H]1CCO[C@]2(CCOC2)C1
",3.9159,0.693028375547,4.503461508884347
"CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C/Nc1cccc(Cl)c1C
",3.3321,0.623030186981,3.0866068789112258
"COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccccc1F
",1.978,0.7911367905419999,2.528000783687954
"Cc1noc(COCC(=O)N(Cc2cccnc2)c2ccc(F)cc2)n1
",2.6621200000000003,0.644873568156,2.3949125663867386
"COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)cc(OC)c1OC
",1.4781799999999998,0.605894601422,2.302423619145012
"O=S(=O)(Cc1ccc(F)cc1F)c1nnc(N2CCCC2)s1
",2.3904,0.851719032481,2.5073221164919683
"CC[C@](C)(NC(=O)Nc1cccnc1)C(=O)[O-]
",0.1217,0.7965174247840001,3.1392970775090783
"Cc1c(C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)cccc1[N+](=O)[O-]
",-0.5535800000000001,0.61490999155,4.864629629537847
"COc1ccccc1N[C@H]1OC(=O)c2ccccc21
",2.9763,0.8480073730750001,2.4843422242340867
"COCC[NH2+]CCN1CCOCC1
",-1.4716,0.548847936082,3.5712332722760323
"C[C@@H](CC(=O)[C@H](C#N)c1nc(N)nc(Nc2ccccc2)n1)c1ccccc1
",3.56748,0.634903380459,3.2284710127360423
"CCC1(CC)CCN(C(=O)C(C)(C)C)C1
",3.0712,0.6789329948999999,2.6442337105198934
"Cn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2Cc2ccc(F)cc2)n(C)c1=O
",2.8296,0.345796240558,2.4592013163344912
"COc1cccc(S(=O)(=O)[C@]2(C(=O)[O-])CCC[C@@H]2C)c1
",0.7776,0.8332276759489999,3.6284118916699435
"COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
",2.7279400000000003,0.7606078917560001,2.751169756441163
"CC(=O)NCCNC(=O)c1ccc[nH]c1=O
",-0.7592,0.612433758032,2.082855818005674
"C[C@H](OCC(F)(F)F)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.2867,0.85029460303,3.1033450944909036
"Cc1nnc(C[NH+]2[C@H]3CC[C@@H]2CC(CC(=O)[O-])C3)n1C
",-1.41058,0.7765498690539999,6.2506031430949065
"C[NH2+]C[C@H](C)C(=O)Nc1nnc(C2CC2)o1
",-0.2852,0.746160770307,4.010382665148811
"CCC(=O)Nc1ccc(C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)cc1
",4.4851,0.591634677964,2.512183500197404
"Cc1nc(C(=O)N2CCCN(Cc3nccn3C)CC2)cs1
",1.53312,0.86895940984,2.3408442363076367
"CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)cc1
",3.6456,0.389212781364,2.1702494996667987
"CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)CN2C1=O
",2.3409,0.70995140897,3.4173072853657853
"Cc1ccccc1NC(=O)C(=O)NCCCN(C)c1ccccc1
",2.57622,0.632265989743,1.8873300890578903
"C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CS(C)(=O)=O
",2.099,0.7083792812549999,4.118179767818954
"CC(=O)c1ccc(NC(=O)[C@@H](C)Nc2ccc3oc(C)nc3c2)cc1
",3.77792,0.671639734884,2.533483098304792
"Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c([N+](=O)[O-])c1
",2.7488200000000003,0.389908052432,2.1516709011092754
"O=C(CNc1c(F)cccc1F)Nc1cccc(Cl)c1Cl
",4.3222,0.839487543303,1.9684876522624075
"C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)Cc1cccc(C#N)c1
",-0.15162,0.794003282068,3.7293524022707314
"Cc1nc(NC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)sc1-c1nccn1C(F)F
",5.16812,0.423095385327,2.804694545558704
"Clc1ccccc1OC1CC[NH+](C2CCSCC2)CC1
",2.6617,0.918377591406,3.746911884048544
"O=S(=O)(NCCC[NH+]1CCOCC1)c1ccccc1
",-0.7299,0.707916062272,3.4321378945734686
"Cc1nnc(NC(=O)N[C@@H]2CCCc3ccccc32)s1
",3.04562,0.8820824478270001,2.60176502015695
"CN(CC(=O)N1CCC(OCc2cccnc2)CC1)c1ccccc1
",2.7256,0.807765447878,2.1756143552493508
"CCOC(=O)C(=O)NCc1c(N)nnn1C
",-1.4234,0.511723521742,2.85028657910504
"Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1C
",3.70382,0.627599279011,2.643382200105893
"O=C(/C=N/O)Nc1ccc2oc(=O)ccc2c1
",1.1915,0.356180886506,2.3809646587636344
"O=C([O-])COC[C@@H]1CCCN1C(F)(F)F
",-0.2629,0.640664680739,3.968088882030968
"O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c1
",4.8371,0.4667731325399999,3.030729657201332
"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CCC#N
",1.1681,0.888341876859,2.6617977413112897
"C[C@@H](CNC(=O)c1ccc(Cl)cc1O)[NH+](C)C1CC1
",0.841,0.761980899874,3.9744675134078506
"CCOc1ccc(NC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)cc1F
",3.9689,0.8644839920799999,2.539853974104432
"CCS[C@H]1CCCC[C@@H]1NC(=O)NCC[C@@H](C)O
",2.1208,0.697731580231,3.536790490907556
"O=S(=O)(Nc1ccc(Oc2ccncc2)cc1)c1ccc(F)cc1F
",3.9529,0.7206190090060001,2.0020486359599565
"COc1ccc(OC)c(-c2csc(NC(=O)c3csc4c3CC[C@H](C)C4)n2)c1
",5.2659,0.595968121317,2.8404256155820224
"CC[C@H]1c2ccsc2CCN1C(=O)NCCC[NH+]1CCC[C@H](C(N)=O)C1
",0.9372,0.652737513738,4.557186566853313
"C[C@@H]1CN(c2ccc(NC(=O)NCc3ccncc3)cc2)C[C@@H](C)O1
",3.0169,0.888153392973,2.79747297348079
"O=S(=O)(c1ccc(F)cc1F)N1CCC(O)(C(F)(F)F)CC1
",2.0427,0.8388128718760001,2.5763254792026733
"CCCOC(=O)c1ccc(NC(=O)c2snnc2CC)cc1
",2.9196,0.8207838079399999,2.1115231090477984
"N#Cc1ccc(C[NH+](CC(F)F)C2CC2)o1
",0.96368,0.825548022607,4.918617979834123
"Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)cc1
",1.55592,0.5491464777839999,2.2415816790937377
"CCOC(=O)[C@@H]1CCCN(C(=O)CNC(=O)c2cccs2)C1
",1.2796,0.8375306715209999,2.5382897035403587
"O=C(Nc1ccc(F)nc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
",2.9501,0.829882268944,2.993089847832413
"O=C(NCC(=O)N(Cc1ccccc1)C1CC1)c1ccc2c(c1)OCO2
",2.3363,0.867477880104,2.0374491817713523
"COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
",2.4925,0.72119962088,2.271324152290456
"CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3nccs3)C(=O)[C@H]12
",3.7138,0.594798748779,4.040216773724425
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)C[C@@H](C)n3cccc3)C2)c1
",2.6761,0.7416444060770001,3.4522734720900554
"O=c1c2cnc3ncnn3c2ccn1-c1cccc(F)c1
",1.5675,0.535778625634,2.517992422449824
"C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1O
",3.8303,0.7536418757209999,2.8928755096091088
"C[C@@H](OC(=O)c1nccnc1N)C(=O)C1=c2ccccc2=[NH+]C1
",-2.2621,0.654116893816,3.958151956319228
"O=C(C[C@H]1CCCO1)N1CCC[C@@H]1c1nnc2n1CCCCC2
",2.2371,0.8594493261470001,3.2528859446671223
"COc1cc(OC)cc([C@H]2CCN(C(=O)NC[C@H]3CCO[C@H]3C(C)C)C2)c1
",3.2638,0.814201507465,3.5812910105593296
"O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2)c1ccco1
",4.8539,0.481102628224,2.2272443629430576
"CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]21
",4.345,0.6462465363300001,4.379782326259207
"N#Cc1ccc(Cl)c(NC(=O)C(=O)N[C@H](CCO)c2cccs2)c1
",2.45158,0.709490029224,2.8838444857015717
"CC[C@H](SC)C(=O)Nc1cc([N+](=O)[O-])ccc1O
",2.3805,0.486846620619,2.7983348430651205
"COc1ccc(Br)c(CSc2cc(F)ccc2N)c1
",4.4713,0.629134073367,2.1604460407668977
"CCOc1ccc(C[NH+](C)CCN2C(=O)c3ccccc3C2=O)cc1
",1.3962,0.784145959092,3.2505861597503887
"CC(C)[NH2+]Cc1ccc(C[NH+](C)CC(C)(C)C)nc1
",0.6142,0.7909489569600001,4.925140249737993
"Cc1ccc(/C=N\NC(=O)CNc2cccc(Cl)c2)o1
",2.80362,0.653226737753,2.1472089128003446
"Nc1ccc(COCc2ccccc2)c2ncccc12
",3.5338,0.716052703321,1.9542151435009547
"CC1=C2[C@@H](c3ccc(Cl)c(Cl)c3)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
",2.0854,0.818030021769,4.276379888517019
"CC(C)c1ccc(NC(=O)c2ccc3nnsc3c2)cc1
",4.067,0.763436949576,2.1021482358167844
"CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1
",4.97968,0.5161949114800001,2.783534304231404
"CC[NH2+][C@]1(CO)CC[C@@H](N(CC(F)(F)F)C2CC2)C1
",0.88,0.770249817877,4.815754391235905
"Cc1nc(-c2cccnc2)nc(N[C@H]2CC=CCC2)c1C
",3.67604,0.8477653487289999,3.0178823786150843
"COc1ccc2nc(C)cc(C(=O)OCc3nc(C4CC4)cs3)c2c1
",4.2427199999999985,0.615508271455,2.3863652123413246
"COc1ccc(OCC(=O)N/N=C/c2ccco2)cc1
",1.8173,0.648263768367,1.9375855566646472
"CC[C@H]([NH2+]C1c2ccccc2-c2ccccc21)C(=O)[O-]
",0.8483,0.906538394035,3.7497775707642367
"CCOCCS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1
",0.6811,0.681767640255,4.239825527401975
"C[C@H](Cn1cccn1)OC(=O)[C@H]1CCCN1S(C)(=O)=O
",0.2388,0.7453562865109999,3.327071099129151
"COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccn(-c2cccc(F)c2)n1
",3.0009,0.662630231938,2.2701900977021565
"C[C@@H]1CCN(C(=O)CCc2cccc(OC3CCCC3)c2)C[C@@H]1O
",3.1699,0.888636105546,2.9630428356085474
"CSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2
",5.0704,0.590880686481,3.0930196917113864
"Cc1ccc(NC(=O)c2ccc(N3C(=O)/C(=C\c4ccccn4)N=C3c3ccccc3)cc2)cc1
",5.47682,0.390990363947,2.3151955107531297
"CCO[C@@H]1C[C@H]1C(=O)N[C@@H](C)c1nc(C)cs1
",2.05372,0.878648475432,3.5702586483928584
"C[NH2+][C@@H](Cc1ccncc1Cl)[C@@H]1CSCCO1
",0.9713,0.901445733102,4.5493440491290045
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)NCc1cnn(C)c1
",-0.91,0.802991004702,3.766892574319789
"C[C@H]1CN(CC2=Cc3ccccc3OC2)C[C@H](c2ccccc2)O1
",3.9244,0.826337513001,3.1500771848477966
"CC1(C)[C@@H](NC(=O)Cc2coc3cc4c(cc23)CCC4)[C@@H]2CCO[C@@H]21
",3.3937,0.914003885491,3.829541993399976
"C[C@H](C(=O)N[C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1
",2.7916,0.859960177463,2.8086457008808488
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCCC1)CC2=O
",2.7844,0.7248725458130001,4.047833838251157
"C[C@](O)(CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O)c1ccc(F)cc1
",0.9195,0.603299058205,2.8280701442000726
"CCOc1ccc(Br)cc1S(=O)(=O)N1C[C@H](C)O[C@H](C)C1
",2.6457,0.8056957978589999,2.8912665723112165
"Cc1noc([C@H]2CCC(=O)N(CCc3ccccc3)C2)n1
",2.32672,0.865866893699,2.655158545071579
"CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)C1CC1
",3.3279,0.7726571464059999,3.1473094901378382
"COc1cc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2cc1OC
",5.4339,0.476946551096,2.175420965555137
"CC(C)n1c([C@H]2CCCN(C(=O)C3CCCCC3)C2)nn(C)c1=O
",2.449,0.852565880524,3.038824279042557
"CCNC(=O)C(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12
",1.8285,0.626342618171,2.2929768599340736
"CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCCn3nc(C)cc3C)ccc21
",1.34314,0.511158576072,2.3773025772226357
"CCOc1ccc2nc(N[C@@H](C)[C@@H]3CCCO3)sc2c1
",3.6744,0.888041921584,3.054230901395851
"CC(C)Nc1nc(N(C)C)nc2c1cnn2C
",1.2496,0.8759839944169999,2.596802367793733
"Cc1nc(CC[NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)sc1C
",2.90464,0.754308643055,3.8597298702996223
"CCCCN(C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1
",4.0119,0.7583294692579999,2.491210938761398
"CC(C)S(=O)(=O)c1ccccc1C(=O)NC[C@H](C)C#N
",1.75818,0.90267389909,2.719328009997298
"CC(C)c1n[nH]c(-c2ccccc2[N-]S(=O)(=O)CC2CCC2)n1
",3.7302,0.846925201542,3.4791020325892177
"CC[C@@H]1CN(C(=O)C[NH+](C)Cc2nnc(C)n2C)C[C@@H](C)O1
",-0.83588,0.8067269570919999,4.630546422102396
"CC(=O)Nc1ccc(S(=O)(=O)CCC[NH+]2CCC[C@@H]([C@@H](C)O)C2)cc1
",0.4845,0.665835176847,4.2605684148046565
"C=Cc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc32)cc1
",4.6693,0.540453070733,2.44366244486114
"Cc1cccn2cc(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)nc12
",4.01032,0.5488624818110001,2.414072707400152
"Cc1ccc(NC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1C
",3.63404,0.8898923560709999,2.208766869924084
"COC(=O)c1occc1CN(C)[C@@H](C)Cc1ccsc1
",3.1907,0.7558747328190001,3.0499205146624444
"O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CC[NH+](CCc2ccccc2)CC1
",3.5336,0.486824930305,3.0936940192284137
"COc1ccc2c(c1)[C@H]([NH2+]CCCO)CC2
",0.6283,0.73095377303,3.809338837237591
"COc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=O)cc1
",2.61632,0.690723868653,2.2674162226779764
"Cc1ccc(NC(=O)Cn2nc(-c3cccs3)oc2=O)cc1C
",2.8203400000000003,0.792936522111,2.1793823765241296
"O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NC[C@@H]1CCCO1
",2.6460000000000004,0.712413805986,2.3348509814356504
"COc1ccc(-c2noc([C@@H]3CCCN(C(=O)CC(C)C)C3)n2)cc1
",3.4973,0.812351686109,2.5947952605087856
"CC(C)(C)c1ccc(NC(=O)NC[C@H](O)c2ccsc2)cc1
",3.9007,0.7740516395899999,2.5763139438690423
"O=C(c1ccccc1O)N1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1
",3.2596,0.890158800965,2.826505446271541
"Cc1c(C(=O)NNC(=O)c2ccc(Cl)nc2)cnn1-c1ccccc1Cl
",2.95732,0.5267205875859999,2.2270286464710374
"c1c[nH+]c([C@@H]2CCCN(Cc3cnc(-c4ccsc4)s3)C2)[nH]1
",3.3934,0.7806151822409999,4.066334120413808
"O=C(Nc1ccc(Oc2ccccc2)cc1)c1snc2c([O-])ncnc12
",3.2045,0.588532646622,2.6342671412855228
"O=C(CNc1ccccc1Cl)NC[C@@H]1CCC[C@]12NC(=O)NC2=O
",1.2464,0.607495943728,3.787506707236149
"CC[C@H](C)[C@@H](NC(=O)/C=C/c1csc(C)n1)C(=O)[O-]
",0.74552,0.7930767669550001,3.683570680828666
"COc1ccncc1NC(=O)CC[NH+]1CCN(c2ccccc2)CC1
",0.8239,0.829997302403,3.165914039127117
"Cc1ccc(C[NH+]2CCC(CNC(=O)c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
",3.83012,0.453891661835,3.0907050924230166
"Cc1ccc([S@@](=O)CCC(=O)NC(=O)NCC(F)(F)F)cc1C
",2.1892400000000003,0.857342280794,3.0579697039184133
"Cc1cc(C)c(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c(C)c1
",6.47444,0.490724740352,2.582351301897802
"CN(C[C@@H](O)CN1CCOCC1)c1ncccc1[N+](=O)[O-]
",0.1191,0.604062051508,2.9202124019121527
"COc1cccc2cc(CNC(=O)C(=O)Nc3ccc(F)cc3)oc12
",2.8354,0.709652951648,2.074543977238397
"Cc1cccc(CNc2cnn(-c3ccccc3)c(=O)c2Cl)c1
",3.80642,0.768981424258,1.9743621505962103
"CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Br)c3)CC2)cc1
",1.4969,0.7282203487890001,3.0996350711497627
"Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c1
",3.74932,0.827581465565,2.5417413400630338
"C#C[C@@H](NC)C1([NH+]2CCCC2)CCCC1
",0.1991,0.647915271513,5.382330286324349
"COc1ccc([C@H]2[C@@H]3[C@H](N=N[C@H]3c3ccco3)C(=O)N2CCC2=c3cc(OC)ccc3=[NH+]C2)cc1
",1.3268,0.5692639832859999,4.848850810874493
"CCCc1c(C)nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c1C
",2.9925200000000003,0.477621158468,2.8597625338840302
"Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnnn2C2CC2)c2ccccc2)c1
",4.09694,0.628555718259,2.708478583206931
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(/C([O-])=N/S(=O)(=O)c2ccc(Cl)cc2F)cc1
",2.5694,0.604253047988,3.414261819268618
"COC(=O)[C@H](CN=[N+]=[N-])N1CCC[NH2+]CC1
",-0.8926,0.306512111825,4.780916161652307
"CSCC[C@@H](NC(=O)N1CCCC[C@@H]1C)c1nnc2ccccn12
",3.1075,0.891098580501,3.281548521227277
"Cc1occc1C(=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
",5.00252,0.486078253242,2.9096813132661
"CCN(CC(=O)NC)C(=O)CCOc1ccc(Cl)cc1
",1.7034,0.840024722997,1.9427334177690607
"COc1cccc([C@@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c1OC(F)F
",3.73782,0.698344115336,3.5992156281206578
"C[NH2+][C@@H](c1ccc(OC)cc1C)[C@@H]1CSCCO1
",1.36992,0.905211502602,4.204112728906922
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1CCCS1(=O)=O
",2.4368,0.846076726815,3.5583626091790803
"C[C@H](NCc1nc(C2CC2)cs1)c1ccc(Cl)c(Cl)c1
",5.1781,0.7873003335600001,2.7975867234536533
"O=C(NCCCNc1nc2ccccc2cc1CO)c1ccc(F)cc1
",3.0982,0.5636317498960001,2.0859901048482765
"CC(=O)N1CCc2cc(NC(=O)N[C@]3(CO)C[C@H](C)CC(C)(C)C3)ccc21
",3.2944,0.747209243321,3.4339034163978868
"Cn1cc(C(N)=O)c(NC(=O)c2ccc(N3CCCC3)c(F)c2)n1
",1.5106,0.896429458644,2.2927168453218196
"CC(C)[C@H](O)c1cc2c(cc1NC(=O)C1CC1)OCCO2
",2.4957,0.893108536092,2.8253554446671783
"CC(=O)N[C@H]1CCC[NH+](CCCSCc2ccccc2)C1
",1.4933,0.755806271973,4.088595622553466
"c1ccc(-c2noc(CSc3nccn3C3CC3)n2)cc1
",3.5603,0.657825403531,2.260487789166662
"COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc(OC)c1
",4.0716199999999985,0.822105240121,2.3449540567275573
"COC(=O)[C@@H]1C[NH+](Cc2ccc(C)c([N+](=O)[O-])c2)C[C@@H]1C
",0.72702,0.51298241671,4.453227090206108
"COc1ccc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(OC)c1
",2.30824,0.461008403154,2.197149946671104
"O=C1c2ccccc2C(=O)c2c(NCc3cccnc3)cccc21
",3.4691,0.61523231291,1.9959901666273807
"C[NH+](C)C[C@H](O)C[NH2+]Cc1ccc(Br)cc1
",-0.9821,0.649891843637,4.8490190287851735
"O=C(c1ccc2oc(-c3cc(Cl)cc(Cl)c3Br)nc2c1)N1CCOCC1
",5.0365,0.486981336902,2.4545837514179234
"Cc1nnsc1C(=O)Nc1ccc2c(C)c(C)c(=O)[nH]c2c1
",2.55716,0.759128382633,2.4343970015751566
"COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCCC[C@@H]2C)[C@H]1c1cn(C)c2ccccc12
",4.5064,0.5396732482240001,3.539296512612249
"CCC[NH2+]C/C(=C\c1cccc(C)c1C)C(C)C
",3.31624,0.728457216039,3.603960794908712
"C[C@H](NC(=O)N(C)C[C@H]1CCCO1)c1ccccc1Cl
",3.2214,0.912393092901,2.8127509942340456
"CC(=O)N[C@@H](C(=O)Nc1cc(-c2ccccc2)on1)C(C)C
",2.4408,0.887821021999,2.4789096563532795
"CCC[C@@H]([NH2+]C[C@H]1CSc2ccccc21)C(=O)[O-]
",0.3579,0.825736167707,4.593148928001947
"CCOC(=O)[C@H](C)Nc1ccn(Cc2ccccn2)n1
",1.6899,0.818281736837,2.747469068739946
"CN(C)C(=O)Nc1ccc(C(=O)NCC2(C)Cc3ccccc3C2)c(Cl)c1
",3.9684,0.807176318905,2.464295192607251
"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2cc(F)cc(Br)c2)C1
",1.975,0.860146679056,3.7587008027573616
"O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(Br)cc1
",4.7043,0.683694850887,2.106079712755287
"CC(C)(C)OC(=O)NC[C@@H]1CCC[NH+]1Cc1cc(F)cc2cccnc12
",2.4459,0.8802997837950001,4.204047960171391
"C[C@@H]1OCC[C@H]1C(=O)NCc1cccc(CN2CCCC2=O)c1
",1.8502,0.907679948952,3.0990181536346264
"CC(C)(CO)NC(=O)Nc1cccc(C(=O)N2CCCC2)c1
",1.815,0.798802953986,2.0333987670228217
"Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccnc3)[C@@H]2C1=O
",3.44112,0.63299656157,3.2338573270962065
"COc1cccc(OC)c1-c1cnnc(N2CCC(C(=O)c3ccccc3)CC2)n1
",3.6551,0.564961225488,2.3745748284941577
"Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
",2.34774,0.492039621354,2.6215384674874542
"O=C(NCc1cccnc1)N1CCC(C(=O)N2CCCCCC2)CC1
",2.4058,0.91580906222,2.0357530275359683
"Nc1ccc(F)c(C(=O)NCCCc2nc[nH]n2)c1F
",1.0277,0.5707642354420001,3.0223078283584703
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1C(=O)C1CC1
",3.6983,0.868420598247,2.4730669991697307
"C[C@H](c1ccc(F)cc1)[NH+](C)CC(=O)NNC(=O)c1ccccc1Cl
",1.516,0.711017418575,3.5300519032466764
"O=C(Nc1ccsc1C(=O)NC[C@@H]1CCCCO1)c1ccncc1
",2.6943,0.8692150989899999,2.6767026880961904
"CN([C@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1cccs1
",3.5451,0.662667318163,2.977704876057482
"O=C1C[C@H](C(=O)N2CCC(Cn3cccn3)CC2)CN1Cc1cccnc1
",1.5654,0.811486029574,2.8939215351916547
"CN1CCN(C[C@@H]2CCCC(C)(C)[C@@H]2[NH3+])c2ccccc21
",2.3796,0.906958754607,3.7944511465238016
"COc1ccc(NC(=O)C(=O)N[C@@H](C)c2cccc3ccccc23)c(OC)c1
",3.6729,0.64637012216,2.401669525027007
"Cc1nc(N2C[C@@H]([NH3+])C[C@@H](C)C2)sc1C
",1.21664,0.791634466452,4.10344209813433
"CCC(CC)N1C(=O)[C@@H](C2CC2)NC(=O)C1(C)C
",1.6906,0.834113507865,3.451738464178049
"C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1
",2.76458,0.7762847922380001,3.7177839828215116
"CCC[C@@H](O)CNC(=O)NCC1(SC)CCOCC1
",1.3588,0.6691154032419999,3.573490185706577
"COc1ccc(CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC
",2.7129,0.624039763259,2.300544336852681
"Cc1cscc1[C@@H]([NH3+])c1cc(Cl)ccc1Cl
",3.69462,0.8399537233650001,3.6420025952187403
"CC(=O)c1ccccc1C(=O)NNC(=O)CCCc1ccccc1
",2.6731,0.630963519418,1.8134690030850429
"CCCC(=O)N1CSC[C@@H]1C(=O)Nc1cccc(C)c1Cl
",3.28852,0.907545829904,2.8112801131021885
"CCn1nccc1-c1csc(S(=O)(=O)N2CCCCC2)c1
",2.8061,0.8628116879950001,2.513628235816784
"CN(C(=O)CCSc1ccccc1F)[C@H]1CCN(C(=O)OC(C)(C)C)C1
",3.7757,0.705898623419,2.814609050090496
"COc1cc(NC(=O)C[NH+]2CCCN(c3ncccn3)CC2)ccc1Cl
",0.8723,0.8224649037630001,3.668779944998404
"Oc1ccc(/C=N\Nc2nncc(-c3ccccc3)n2)cc1
",2.6902,0.567690262551,2.203722173754805
"O=C(Nc1ccccc1)Nc1nnc(COc2ccc(Br)cc2Br)s1
",5.2861,0.498512226183,2.1087608515612573
"CCn1nc(C)c(NC(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)c1C
",2.4548400000000004,0.900654009579,3.7878325759485514
"CC[NH+]1CCC[C@@H]1CNC(=O)NC[C@](C)(O)c1ccsc1
",0.322,0.625266595874,4.940201261618997
"CCOc1cccc(C(=O)N(C)C2(C(=O)OC)CCCCC2)c1
",3.0332,0.774193702352,2.395897946050757
"N#Cc1ccc(-c2csc(NC(=O)NCc3ccc(Cl)cc3)n2)cc1
",4.65688,0.6715819657459999,1.9914627746381812
"Cc1cccc(C[NH+]2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3)C2)n1
",2.73922,0.886250817976,4.559972663552653
"Cc1cc(O)c([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1C
",3.75454,0.8572336424429999,3.205811933628516
"CCSc1ccccc1NC(=O)N[C@@]1(C)CCOC1
",3.0991,0.8227942267910001,3.0546673990592605
"COc1ccc(CN2CC[C@H](S(=O)(=O)NC(C)C)C2)s1
",1.6588,0.873678972657,3.2955920131639433
"Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1
",1.9966,0.7001394431010001,2.8465809449680304
"C[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)CCCOc1ccccc1)C2
",0.9811,0.83476912509,4.702666861329623
"CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1OCC(F)(F)F
",4.0203,0.818317357736,2.239309767506038
"CCN(Cc1ccccn1)C(=O)NCc1cn2ccsc2n1
",2.5225,0.785554555407,2.552973597571372
"Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)N(C(=O)C1CCCC1)CC2
",3.76484,0.771150103867,3.301982034712516
"COc1cccc(CNC(=O)NCc2ccnc(-n3ccnc3)c2)c1O
",1.9809,0.63230944061,2.3709679510021218
"[O-]C1CC([NH2+][C@H]2CCCC[C@H]2[C@@H]2CCCC[NH2+]2)C1
",-0.8842,0.7063067812180001,5.938780147712289
"CC(C)(C(=O)N(CCC(F)(F)F)CC1CC1)c1ccc(F)cc1
",4.2943,0.682768116885,2.4830562925198616
"c1cncc(CN2CC[C@H](c3nnc(-c4ccco4)o3)C2)c1
",2.7141,0.7336288887100001,2.802304050483737
"CC(C)C/N=C(/S)NNC(=O)C1CC[NH+](Cc2ccc(F)cc2Cl)CC1
",1.8366,0.26498107197,3.9505025663867377
"Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1Cl
",3.5764,0.568124237462,2.0719896467959487
"Nc1cc(Cl)ccc1C(=O)O[C@H]1CCOC2(CCC2)C1
",3.1807,0.662500474839,3.4416054537136698
"CC[NH+]1CC[C@@H](N(C)C(=O)CCc2c(C)nc(SC)[nH]c2=O)[C@H](C)C1
",0.50442,0.57899622615,4.796366880277803
"COc1ccc(F)c(NC(=O)CN(C)C(=O)[C@@H](C)n2cccn2)c1
",1.6889,0.8790804406939999,2.7145561546296566
"C[NH+](C)[C@@H](CNC(=O)N[C@@H]1CCC[C@@]1(C)CO)c1ccco1
",0.3155,0.6248236685890001,4.676528742405045
"Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
",3.06952,0.778938921272,2.8367574537949825
"COC(=O)[C@@H](C)[C@H](C)N(C)[C@@H]1CCC[NH+](C)C1
",-0.2071,0.7169745897859999,5.139523510921197
"CCC(CC)[C@H](CNC(=O)c1ccc(=O)n(C)n1)[NH+]1CCCC1
",-0.0064,0.7638009438600001,4.206079622739346
"O=C1CN(C(=O)NCCC(F)(F)F)CCN1
",0.0802,0.736017198159,2.5115323751694407
"C[C@H](N[C@@H]1CC[C@H]([NH3+])C1)c1ccc(C#N)cc1
",1.37188,0.832320702792,3.846657339063889
"CC(=O)Nc1ccc(CC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc1
",3.4834,0.506226511061,2.494570530733087
"NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
",1.0292,0.806734855977,1.7009109502388675
"CN1C[C@]2(CCCN(c3cc(N4CC[NH+](C)CC4)nc(N)n3)C2)OC1=O
",-1.1855,0.720780566338,4.756468271635018
"c1cc2c(cc1-c1ccc3[nH]ncc3c1)OCCO2
",3.0011,0.71632158421,2.131742060933425
"Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(F)c3C)C2=O)cc1
",2.84824,0.8078568349140001,2.5430876606160084
"CC(C)(C)c1cc(=O)[nH]c(N2CCC[NH2+]CC2)n1
",-0.1591,0.752112104941,3.939345272145762
"COc1ccc(C)cc1NC(=O)CNC(=O)c1ccccc1OC(F)F
",2.97352,0.784203190715,1.9198698740790439
"Nc1ccc(F)cc1-c1nc(C2CC2)no1
",2.3353,0.788013311584,2.2972007830406387
"C[C@H]1C[C@@H]1c1ccc(C[NH+]2CCN(CCS(N)(=O)=O)CC2)o1
",-0.608,0.7607154613420001,4.622479646823818
"[O-]c1nc(N2CCc3ccccc3C2)nc2ncn(-c3ccc(Cl)c(Cl)c3)c(=S)c12
",4.4880900000000015,0.397148755497,3.082901939714935
"COc1ccc(N2CCN([C@@H](C)C(=O)NCCC(C)C)CC2)cc1F
",2.5071,0.818797860645,2.480320862279948
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(C(F)(F)F)s1
",2.9375,0.859854256531,2.4973880569975027
"O=C(NCc1ccc(-n2cncn2)cc1)N1CC[C@H]([NH+]2CCCC2)C1
",0.2299,0.857072781656,3.9121896501313453
"Nc1cccc(-c2ccc(C3OCCO3)cc2)c1
",2.9812,0.813776121596,2.0652148454403907
"CC[C@@H](Sc1nc(C(F)(F)F)cc(C)c1C#N)C(=O)NC(C)C
",3.6758,0.8045610996379999,3.134846690047038
"NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCNC2=O)ccc1Cl
",-0.304,0.730984041588,2.312126621609069
"CC(C)CC[NH+](C1CCCC1)[C@H]1[C@H](C)C[C@H](C)C[C@H]1O
",2.6555,0.793057114679,5.073877946272288
"CC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(F)cc3C(F)(F)F)nc21
",3.6446,0.659554271239,2.854170640447084
"CC(=O)N(CCC(C)C)[C@H]1N=C(C)[C@H](C(=O)/N=c2\[nH]c3ccccc3s2)S1
",3.4112,0.8126872713330001,4.2937910837575535
"O=S(=O)(c1ccc(NC(=S)N2CCCC2)cc1)N1CCOCC1
",1.5001,0.8374178873929999,2.0310285841626463
"CN(Cc1nnc(-c2cccs2)o1)Cc1ncnn1C
",1.5586,0.716250804067,2.65890571581584
"CC(=O)N(C)c1ccc(NC(=O)CNc2ccc(Cl)cc2)cc1
",3.3733,0.865675736782,1.8600366479738335
"O=C(Nc1cc(F)ccc1F)c1cnn(-c2ccccc2Cl)c1
",4.0562,0.756764304429,2.0103527907253116
"C[NH+]1CCN(C[C@H](NC(=O)c2ccc3ncccc3c2)c2ccccc2)CC1
",1.5362,0.7179038360179999,3.394269152167388
"O=[N+]([O-])c1ccc(N2CCNC2=S)cc1
",1.2893,0.470173325088,2.399602349573147
"COc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(F)cn2)cc1Br
",3.3774,0.87692595876,3.836219999646132
"C[C@]1(C(=O)c2ccc3c(c2)OCCO3)CCCO1
",2.2096,0.7547431359119999,3.0385924614083137
"O=C1N[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1
",1.9142,0.672559904842,3.6608402941291733
"CN(C)C(=O)[C@@H]1CN(Cc2ccc(C(N)=O)cc2)c2ccccc2O1
",1.6413,0.926510337064,2.6379424389641333
"Cc1nc(C(=O)N2CCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)CC2)cs1
",1.6812200000000002,0.8719695011799998,4.099805364118327
"O=C(CCn1c(=O)oc2ccccc21)NC[C@H](c1cccs1)c1c[nH]c2ccccc12
",4.4757,0.381529589817,2.9139973070661345
"CC[NH+]1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1
",0.2184,0.796507207296,3.435333665287837
"CC[C@@H](O)C[NH+]1CCC(NC(=O)c2cc(C)nc3onc(C)c23)CC1
",0.38764,0.743417523274,4.111103977425671
"C[C@@H](C(=O)NC[C@@](C)(O)c1ccc(F)cc1)C1CCOCC1
",2.2121,0.8789895724169999,3.175942446319405
"O=S(=O)(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cncc(F)c1
",1.3999,0.827290845802,3.4300102827638566
"CCc1ncc(CN2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)s1
",2.5533,0.834625559665,3.2083620073575148
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C(/c1ccccc1)c1nonc1N
",3.1411,0.3736321473300001,2.9191680850899093
"O=C1NC(=O)C(=Cc2c(OCc3cccc(F)c3)ccc3ccccc23)C(=O)N1
",3.3073,0.51955145782,2.3277331328279924
"C[C@H](CC1CCOCC1)[NH2+][C@H]1CCc2n[nH]cc2C1
",1.0356,0.8651548234020001,4.8189973291803145
"CC(C)c1noc(CSCc2cc(=O)n3cc(Cl)ccc3n2)n1
",3.2877,0.69064032644,2.7007028498969103
"OC[C@@]1(CCc2ccccc2)CCCN(c2ncnc3[nH]ccc23)C1
",3.1696,0.7403388311329999,3.01264058568228
"NS(=O)(=O)c1ccc(CCNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1
",2.161,0.453685726041,2.0981725847212798
"CCc1nc(C(=O)N(CCO)C2CCCC2)n[nH]1
",0.7442,0.823312621708,2.7216679146796974
"C#Cc1cccc(NC(=O)C(=O)NC[C@H](O)c2ccco2)c1
",1.0492,0.588878350165,2.8474832519274558
"CC(=O)N(C)c1cccc(NC(=O)[C@H](C)Oc2c(C)cc(Br)cc2C)c1
",4.45464,0.7453960687540001,2.705186406536866
"Cc1ccc(S(=O)(=O)N[C@H]2CC[NH+]3CCCC[C@H]23)cc1C
",0.7914399999999999,0.881504147509,4.426708432414301
"O=C(NCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1
",3.4187,0.356837599295,2.31181896280812
"CC[NH2+][C@@H]([C@H]1CCOC2(CCSCC2)C1)[C@@H]1CSCCS1
",2.4793,0.843273763652,5.7692746694185315
"COc1ccc(OC)c2c1CN(c1nc3cc(C)nn3c3ccccc13)C[C@@H]2O
",3.26172,0.569442842907,3.0927946838214924
"CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1
",1.96,0.801492843584,2.2765463663804257
"O=C(Nc1ccc(NCC(=O)N2CCNC2=O)c(C(F)(F)F)c1)c1ccc(F)cc1
",3.0605,0.636396420589,2.3404454877891645
"CC1(C)Cc2cccc(OC(=O)NO)c2O1
",1.8777,0.566653294696,2.6324820417818984
"CC(C)Oc1nc(N2CCN3C(=O)NC[C@@H]3C2)ccc1N
",0.6648,0.8700188027299999,3.1962953223815145
"O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N[C@@H]1CCS(=O)(=O)C1
",1.0704,0.741480971921,2.9374069886574485
"O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/NC(CO)(CO)CO
",-1.5414,0.332125366213,2.683568468325681
"CS[C@H]1CCC[C@H]1[NH+](C)CC(=O)N(C)Cc1ccc(F)cc1
",1.5829,0.866620511171,4.257557746188146
"CC[C@@H](CSC)N(C)C(=O)NC1CCN(C(=O)CC(C)C)CC1
",2.8065,0.7682600707539999,3.1126701391785527
"N#Cc1csc(C[NH+]2CCC(Nc3ccccc3)CC2)c1
",2.27918,0.9106873760299998,3.592369426883783
"C[C@H](NC(=O)Cn1cc(Br)ccc1=O)[C@@H]1CCCO1
",1.2945,0.915988507127,3.106044991423732
"CC1=N[C@@H](C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)N=C1
",2.2753,0.6612494963000001,4.767473875828638
"Cc1cccc(OCCOc2ccc(CC[NH3+])cc2)c1
",2.23722,0.7876267339499999,2.241919243667299
"C[C@@H]1Oc2c(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)cccc2[C@H]1C
",5.2005,0.579261658878,3.353524797612492
"CCCNc1ncc([C@@H]2C[C@H](NC(C)=O)C[C@H](C3CCCCC3)O2)cn1
",3.6036,0.7900034588950001,3.6971470159177637
"COCCOC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
",2.2715,0.472522930245,2.3469566358322105
"COc1ccc(NC(=O)C(=O)NCCSc2ccc(Cl)cc2)cc1Cl
",3.849,0.426129071525,2.0030864010118066
"COc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1Br
",4.0264,0.427830145476,2.099578326477646
"N/C(Cn1cccn1)=N\OCc1ccc(F)cc1F
",1.6503,0.512394382942,2.6059566358322113
"O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2CN1CCOCC1
",2.7488,0.490063016331,2.5027058138934333
"COc1cccc([C@H]([C@H](C)[NH3+])n2ccnc2C#N)c1
",0.98318,0.8991674523659999,3.882137589391801
"C[C@@H](C(=O)N/N=C/c1ccccc1F)n1nnc2ccccc21
",2.2817,0.594420591824,2.6892197669701154
"Cc1ccsc1C(=O)OCCc1cccnc1
",2.85102,0.7741224696619999,2.083077256879804
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(S(C)(=O)=O)cc2)C1
",1.7235,0.827320248556,2.7557076641241363
"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCCCc3ccc(O)cc3)C2)CC1
",0.7192,0.6763621581020001,3.567967494295842
"C[C@H](CNC(=O)c1ccc(Br)nc1)C(=O)[O-]
",-0.0401,0.8105835441439999,3.197103424621893
"O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)c1ccc([N+](=O)[O-])cc1
",2.9085,0.539525662816,2.22930998550666
"O/N=C(Nc1ccccc1)\C(=N/O)Nc1ccccc1
",2.786,0.290469582179,2.4565035937999244
"C[C@H](Nc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-])c1ccccc1
",4.9549,0.451139886417,2.5918369262873853
"CC(C)(O)CC[NH2+]CCc1cccs1
",1.015,0.691041908198,3.7514450827335577
"Cc1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C)[nH]n1
",2.60364,0.778069301504,2.510533530884027
"CC(C)COc1ccc(C[NH2+][C@@H]2CCC[C@H](C)C2)cc1
",3.3635,0.830719225175,3.785306358606516
"O=C(NCCC(=O)N1CCCC1)c1cnn(-c2ccccc2)n1
",1.0096,0.905682742279,2.15465435391528
"CCCC[C@@H](NC(N)=O)C(=O)N1CCN(C[C@@H](C)O)CC1
",-0.2615,0.623563021564,2.9124633334448187
"O=C(N/N=C\c1cccnc1)c1cc(O)c(O)c(O)c1
",0.9623,0.383022617572,2.325087223962866
"C/C=C/CCNC(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
",3.4993,0.609926877835,2.9828981682900317
"Cc1cccc(CNC(=O)C(=O)Nc2ccc(C)c(Br)c2)c1
",3.32084,0.8096714076379999,1.872781112546152
"COc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCc1ccc(Cl)cc1
",5.3507,0.473961240655,2.1442242734133075
"C[C@H]1C[C@H](Nc2ncc(C(N)=O)cc2Cl)CN1c1ccccc1
",2.9132,0.8961429229000001,3.102226007319402
"Cc1ccc(NC(=O)[C@@H]2SC(=S)n3c2nc(=O)c2cc4c(cc23)OCO4)cc1C
",3.3016400000000004,0.620010901799,3.376372682872104
"C[C@@H]1C[C@@H](C)[C@H]([NH+]2CCC(C)(C)C2)[C@H](O)C1
",1.0967,0.6964649881080001,5.5169657701550205
"Cc1cnc([C@@H](C)NC(=O)N[C@H](C)c2cccc(N3CCCC3)c2)s1
",4.17312,0.810258519682,3.0811302865902164
"C[C@H](c1cccs1)N(C)C(=O)Cn1cccn1
",2.1642,0.835299353823,2.8383042681445314
"C[C@](O)(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1
",4.1756,0.680046254417,2.8299561457275515
"N#Cc1ccc([C@H]2N(Cc3ccccc3)CC[NH+]2Cc2ccccc2)cc1
",3.15778,0.752509179927,3.658610776065247
"CN(C)C(=O)c1ccc(CN2CCC[C@@H](c3[nH+]ccn3CC(N)=O)C2)o1
",0.4619,0.8257409740999999,3.883202950267108
"O=c1ccc([N+](=O)[O-])cn1CCN1CC2(CC2)c2ccccc21
",2.3083,0.642636690177,3.0316653291002917
"CCc1cc(N2CCOCC2)nc(C2=CC[NH+](C[C@@H](O)c3ccc4ccccc4c3)CC2)n1
",2.4344,0.610233865571,4.137974678023442
"CC[NH2+][C@H](C)c1ccc(N[C@@H](C)CC)cc1
",2.5413,0.7577383879199999,3.777953429435696
"O[C@@H](C[C@H]1CCCN1c1ccc2nnc(C3CC3)n2n1)c1ccccc1
",3.0942,0.7570684385850001,3.3356771376989838
"COc1cccc(C[NH+](C2CCCC2)C2CCC(O)CC2)c1
",2.3262,0.876425583501,3.9061067165676535
"O=C(N[C@H]1CCOc2ccccc21)N1CCC[C@@H]1c1ccsc1
",4.1184,0.8667067456119999,3.0925617365223257
"Cc1c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc2nc3n(c(=O)c12)CCCCC3
",4.51032,0.554551839412,2.5986775591634377
"CCOC(=O)[C@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1
",2.60398,0.858432302529,2.8702176871035814
"CCc1nc(NC(=O)[C@H](CC(C)C)N2CCCCC2=O)sc1C
",3.37962,0.8486159294840001,2.9990164702668185
"COc1ccc([C@@H](C)N(C)C(=O)c2ccc(Br)cc2F)cc1
",4.43,0.7669147168189999,2.368041043490731
"COC(=O)[C@@H](NC(=O)c1ccc(-n2cccn2)c(F)c1)c1ccc(C)cc1
",2.96392,0.697164617728,2.6268049436885548
"CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2ccc(C)cc2)n[nH]1
",4.79272,0.5632130039859999,2.2884580839143864
"O=C(C[S@@](=O)Cc1ccc(F)cc1)NCC(F)(F)F
",1.7529,0.8480521830140001,2.8365049556203465
"Cc1nnc(-c2coc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)o1
",2.05862,0.8654717412559999,3.203201971664436
"COc1ccc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)sc2c1
",3.7774,0.6175877300029999,3.1737841034801386
"COc1ccccc1OCC(=O)Nc1cccc(CN2C(=O)[C@@H]3CCCN3C2=O)c1
",2.6393,0.708168373652,2.5794522378257057
"O=C(C[C@@H](O)c1ccccc1)NNc1nc(-c2ccccc2)no1
",2.3034,0.6026024813,2.684405105678609
"Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)NCC(C1CC1)C1CC1
",2.32252,0.7542078919249999,2.4212664476679797
"CN(C)c1c(Cl)cccc1NC(=O)c1ccn(-c2cccc(Br)c2)n1
",4.6065,0.642153833467,2.289925302110708
"Cc1cc(C(=O)NCCc2nc3cc(C)c(C)cc3[nH]2)nc(N2CCOCC2)n1
",2.08726,0.690814848378,2.5376074609095483
"c1ccc(CO[C@H](C[NH+]2CCCCC2)c2ccccc2)cc1
",3.0133,0.855719398856,3.5112187357984226
"Cc1noc(-c2ccccc2C(=O)NC[C@H](C)C(=O)OC(C)C)n1
",2.36252,0.817338236433,2.7698631476366504
"C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(Cc2ccc(Cl)s2)CC1
",2.5465,0.730771223371,3.884077032757381
"O=C(Cc1ccc[nH]1)NCc1ccc(C(F)(F)F)cc1
",2.8924,0.8822920916179999,2.182983652534295
"CCOC(=O)[C@@H]1CCc2sc(NC(=O)Cc3c(C)[nH]c(=O)[nH]c3=O)nc21
",0.60222,0.664744226427,3.218144098844558
"Cc1noc(C)c1CCNC(=O)Cc1ccc[nH]1
",1.52094,0.849126229537,2.5281774169421407
"Cn1ccnc1CN1CCCN(C(=O)C[C@@H]2C=CCC2)CC1
",1.8107,0.802193317721,2.9673526300291915
"O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(NC(=O)C2CC2)s1
",4.3904,0.784767113999,2.9824136481419963
"C[NH2+]CCCNC(=O)C[C@H]1CCCCO1
",-0.3549,0.616378224684,3.670665527827032
"COc1c(C)cnc(CNC(=O)CCC(C)C)c1C
",2.75944,0.854464606045,2.238651658456643
"CCCC(=O)N1CCc2nc(-c3ccc(OC)c(OC)c3)sc2C1
",3.5121,0.8122520257350001,2.2662504510488417
"O=C(CCc1ccccc1)[C@H]1CCCN(C(=O)Cc2cccnc2)C1
",3.0646,0.804885340519,2.4987682164742946
"CC[C@H](C(=O)Nc1cc(C)on1)N1CCN(C(=O)c2ccccc2O)CC1
",1.86372,0.836613480217,2.7507753890326843
"C[C@H](Oc1ccccc1)C(=O)NCCn1nc(-c2ccccn2)n(C)c1=O
",1.2275,0.6862875439210001,2.7295319298602774
"C[NH+]1CCN(C(=O)c2cccc(NC(=O)CCc3cccc(N)c3)c2)CC1
",0.8106,0.695545050547,2.9157175702296296
"C[C@H]([NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1)c1ccc(F)cc1
",1.8495,0.90646524003,4.055078558336612
"CCc1ccc(-c2nc(C)c(C(=O)N(CC)CC(C)(C)O)s2)cc1
",3.91392,0.8338532367829999,2.416959194522564
"CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl
",3.2591,0.643739047941,2.3272940933195
"Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)Sc2ncccc2Cl)c1C
",4.37934,0.462038926545,2.7656255790513877
"Cc1c(Br)c(C(=O)[O-])nn1-c1ccccc1
",1.30672,0.8423057515250001,2.5316065173063738
"COc1ccc(-c2nc(NC(=O)c3ccco3)sc2-c2ccccc2)cc1
",5.331,0.493808389395,2.02769090828398
"O=C([C@@H](c1cccnc1)N1CCCC1)N1CCC(O)(CO)CC1
",0.5643,0.8644477975020001,3.002577109627458
"CCc1ccc([C@@H]2COCCN2Cc2ccccc2N(C)C)o1
",3.4815,0.826082966005,3.036139347389696
"COc1ccc(C[NH2+]CC2CCCCC2)cc1[N+](=O)[O-]
",2.2471,0.642613604319,3.0572437306141094
"C[C@H](O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)N2CCC(C(N)=O)CC2)C1
",-1.2255,0.640919636769,4.609562593959707
"Cc1onc(-c2ccncn2)c1C(=O)NCCNC(=O)NCc1ccccc1
",1.66922,0.540494717641,2.343255407910526
"CN(Cc1[nH+]ccn1C)C(=O)[C@H]1C[C@H]2CC[C@@H]1C2
",1.2338,0.8022904208149999,5.377722490655142
"O=C(NNC(=O)c1cc2ccccc2o1)c1ccc[nH]1
",1.8357,0.624354552568,2.2351059810678287
"CCOc1ccccc1OCCn1c(C=O)nc2ccccc21
",3.3265,0.616838601208,2.0669958005283675
"C[C@@H](C(=O)NC[C@@H](C)[NH+]1CCc2sccc2C1)n1cccn1
",0.6515,0.865600776635,4.664525103421079
"CCOc1ccc(-n2nc(CC(C)=O)[nH]c2=S)cc1
",2.46009,0.852374179353,2.690338348459205
"CN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1cccc(Cl)c1
",3.906,0.7900321225589999,1.9357244016231547
"CN(Cc1ccccc1)C(=O)CCNC(=O)N[C@H]1CCCC1(C)C
",2.9130000000000003,0.8346164891060001,2.75239488753854
"Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1
",4.88202,0.428354883639,2.45111815536008
"CS(=O)(=O)[N-]c1ccc(OC(=O)c2cccc(-n3cccc3)c2)cc1
",3.6613,0.5028327979199999,2.9709400769133723
"O=C(Nc1cccc(-c2nnnn2C2CC2)c1)N1CCCC1
",2.3027,0.944570139422,2.1708954725713716
"Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/c1cccnc1
",4.31662,0.634327874313,2.468534784168956
"O=C(c1ccc2c(c1)CCN2)N1CCN2C(=O)NC[C@@H]2C1
",0.5042,0.8060532053910001,3.0261900709227767
"COc1cccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc4nccnc4c3)C2=O)c1
",3.7035,0.573892041087,2.330311309479667
"CN(C[C@@H]1CCC[NH+]1C)c1cncc(CCl)n1
",0.3287,0.805627216627,4.917407549913935
"CC[C@H](C#N)Oc1cccc(CNC(=O)/C(C#N)=C\c2ccco2)c1
",3.18396,0.609618202163,3.0669120535748755
"CCOC[C@H]1CCN(C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)C1
",2.8356,0.8209108671780001,3.3120334285187103
"CC(=O)c1ccc(N2CCOc3c(O)cc(-c4cccnc4)cc3C2)nc1
",3.4508,0.705059364006,2.485279216275892
"[NH3+][C@H]1CC[C@@H](N(Cc2ccsc2)C2CC2)C1
",1.8755,0.85680262949,4.121723055461843
"C[C@H]([NH2+][C@@H](C)c1ccc(F)cc1N(C)C)C(=O)OC(C)(C)C
",2.2463,0.850458037774,3.962658049956493
"CC(C)c1ccc(/C=C/CC(=O)N2C[C@H](CO)OC[C@@H]2C)cc1
",2.8215,0.902224082957,3.3101196833549045
"O=C([O-])[C@H](c1c[nH]c2cc(F)ccc12)[NH+]1CCN(c2ccccc2)CC1
",0.5031,0.732637051097,3.935059944998404
"CCOCC(=O)Nc1nc2ccc(CC)cc2s1
",2.8337,0.896822096719,2.022171082100513
"COc1ccc(C[C@H](C)CNC(=O)[C@H]2OCCc3ccccc32)cc1
",3.304,0.862949242103,2.9623345119423288
"Cc1cccc(C[S@@](=O)c2nc3ccc(N)cc3s2)n1
",2.88972,0.749303581451,3.137937894650877
"Cc1nn(C)cc1[C@@H](C)NC(=O)N1CCN(Cc2ccccc2)C[C@@H]1C
",2.70542,0.913245803783,2.993573566072339
"COc1ccc([C@H]2C[C@@](O)(C(C)(C)O)ON2)cc1
",1.1207,0.762491531592,3.638342814787429
"O=C(CCCNC(=O)c1cnc2cc(-c3ccccc3)[nH]n2c1=O)Nc1cccc(Cl)c1
",3.4917,0.366733950991,2.4192527122956022
"Cc1nc(C[C@H](NC(=O)CCc2ccccc2)c2ccccc2)cc(=O)[nH]1
",3.11112,0.670206057342,2.724750926248504
"COc1cccc(C(=O)Nc2cc(-c3ccncc3)nn2C)c1OC
",2.7516,0.769627762116,2.1725376933814093
"C=C(C)COc1cccc(NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
",3.7538,0.7939011938699999,2.252922427534488
"C[C@H]1OCC[C@@H]1c1nc2c(=O)[nH]c(N)nc2[nH]1
",0.1208,0.66717039806,4.022963319144703
"O=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
",2.1347,0.8068351657389999,2.012608928484335
"COc1ccccc1NC(=O)[C@H]1C=c2cc(C)ccc2=[NH+]1
",-0.49478,0.828591257185,3.5316943836592203
"CCC[C@@H](NS(=O)(=O)c1ccc(C)c(F)c1)C(=O)OC
",1.75412,0.818807571836,2.46780609417727
"CC(=O)Nc1sc(Nc2ccccc2)[n+](C[C@@H]2CCCO2)c1-c1ccccc1
",4.5836,0.575167121087,3.194266525525736
"Cc1cc(C)cc(C(=O)NCC(=O)NC[C@H]2CCCO2)c1
",1.32844,0.868958389166,2.4280215283789084
"CN(C(=O)c1ccc(=O)n(C)n1)c1ccccc1
",1.0569,0.802777775174,2.0512200413765296
"C[NH+](C)CCN1C[C@H](C(=O)Nc2ccccc2OC(C)(C)C)CC1=O
",0.7954,0.8122288826080001,3.4857237641095753
"NC(=O)c1ccc(NC(=O)Cc2ccc(F)c(F)c2)c(F)c1
",2.384,0.910476950041,1.8584472033406008
"COc1ccccc1-n1nc(C(C)C)nc1-c1cccc(-n2cnnc2)n1
",3.042,0.537075968353,2.737600518051039
"O=C(C[NH2+]C1CCCCC1)N1CCc2sccc2C1
",1.5289,0.903320599277,3.4411420753926487
"Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN(C(=O)C3CCCC3)C2)n1
",3.7611,0.868977125752,2.826355068260339
"CCO[C@@H]1CCCC(C)(C)[C@@H]1[NH2+]C
",1.1634,0.71191654495,4.535993575225062
"CCN(CC)C(=O)[C@@H](C)[NH+]1CCC[C@H](NS(C)(=O)=O)C1
",-1.1602,0.6851279485780001,4.666047336359328
"CCOC(=O)c1c(C)n(CCNC(C)=O)c2cc(Br)c(OC)cc12
",3.03362,0.7528450356149999,2.3533755258835094
"COc1cc2nc(C)sc2cc1NC(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",1.80042,0.7939980872239999,3.9750828995031218
"Nc1cccc([C@@H](C[N+](=O)[O-])O[C@H]2CCCCO2)c1
",2.1298,0.502674255068,3.4265014500594337
"C[C@@H]1CCc2sc3c(c2C1)-c1ncnn1[C@H]1N=NC(=S)N31
",3.1582,0.6908044470810001,4.533184273247036
"C[C@H](C[C@@H]1CCCCC[NH2+]1)[NH2+]CCc1nccs1
",0.5336,0.792880864085,5.3214286001610835
"c1ccc(-c2n[nH]c(C3CCC3)n2)cc1
",2.7392,0.803385845168,1.9932135383843352
"CC[C@H](NC(=O)Nc1cc(C)on1)c1nc(-c2ccccc2)c[nH]1
",3.64592,0.649396446305,3.0793686508291103
"CC[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc(-n2cncn2)c(F)c1
",2.4299,0.8206885007770001,3.1448701456867267
"CC[C@H](CSC)N(C)C(=O)c1cccc(C)c1F
",3.34772,0.8016053003389999,3.043685804603582
"CCCC1CCC(C[NH3+])([C@]2(O)C[C@@H](C)CC[C@@H]2C)CC1
",3.3922,0.7994740098950001,4.441234105062322
"CN1CCO[C@@H](COc2cc3c(cc2CC[NH3+])OCO3)C1
",-0.0909,0.8472129262710001,3.5417777127891075
"Nc1nnc(SCC(=O)c2ccccc2)s1
",2.0953,0.668090036916,1.9971217194954891
"COCCN(Cc1cnc2ccc(Br)cn12)[C@H](C)C(N)=O
",1.419,0.823854829681,3.2599193703966214
"CCc1nn(C)c(OC)c1CNC(=O)c1cc2cc(Cl)ccc2o1
",3.3207,0.754556493599,2.5491186822908207
"CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccco3)cc2Cl)CC1
",4.0336,0.715092119852,2.2810254292780474
"Cc1ccccc1[C@@H]1CN(c2ncccn2)CCO1
",2.36292,0.8260946373360001,2.63882371774058
"N#CC1=C2SC[C@](O)(c3ccco3)N2C(=O)C[C@H]1c1ccccc1F
",3.06188,0.884295056996,3.774149788215351
"O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc(OCc2ccccc2)cc1
",3.9939,0.645830197538,2.4816264539790467
"Cc1ccsc1C(=O)NC[C@H]1Cc2cccc(-c3ccccn3)c2O1
",3.85202,0.7527977479090001,2.8438314409210785
"CCN(CC(C)C)C(=O)c1cnc2ccc(C)cn12
",2.7608200000000003,0.841678250335,2.4635566358322105
"Cn1c(Cl)cnc1-c1ccccc1
",2.7405,0.676067288603,2.071039334208409
"Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1ccc(F)cc1
",4.3332,0.648528348118,1.9621183130505653
"Cc1cc(C)n(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)n1
",3.49474,0.766122949983,2.738793193543541
"CCn1c(Cn2ncnc2-c2cccc(C#N)c2)nc2cc(F)ccc21
",3.3737800000000004,0.556896531972,2.5336362586944308
"COC(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(-c3ccncc3)cc2)nc1
",3.4212,0.6899773349639999,2.463732529260877
"Cc1cc2ccccc2n1CC(=O)N[C@H](C)CCCO
",2.22692,0.850596252852,2.5332413937833227
"CON(C)C(=O)[C@H](NC(=O)c1ccccc1)C(C)C
",1.4608,0.827270625088,2.3923339148963656
"C[C@H](OC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1nccs1
",3.6464,0.516642937891,2.9605916383822866
"CSCC[C@@H](NC(N)=O)C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
",2.4975,0.656589587927,4.457348370489619
"Cc1ccsc1[C@@H](N)[C@H]1C[NH+]2CCN1CC2
",-0.36098,0.76447181257,5.896510344605456
"C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CC[NH2+]C2(CCC2)C1
",0.1761,0.7560009171719999,5.348815136487548
"C[C@H]([NH2+]Cc1cnn(C(C)(C)C)c1)c1ccc2c(c1)NC(=O)CO2
",1.7936,0.904534195049,3.972803153899044
"CN(C)C(=O)[C@H](NC[C@H]1COc2ccccc2O1)c1ccccc1
",2.2455,0.917644787123,2.94673848778246
"O=C(Nc1cccnc1)[C@H]1CCCN(c2nnc3ccc(Cl)cn23)C1
",2.6328,0.77781957762,2.8656305979284564
"C[C@@H](CN(C)C(=O)OC(C)(C)C)c1noc(-c2ccc(F)cc2F)n1
",3.9852,0.8023148267679999,3.0649221601384813
"CCS[C@@H]1CCCCN(C(=O)NCCCCn2cc[nH+]c2C)C1
",2.70802,0.7731032178659999,3.9295393473896962
"CCC1(C(=O)N(C)C)CCCC1
",2.045,0.622083043512,2.5036055037155296
"Cc1ncsc1CCC(=O)N[C@H]1CCCCNC1=O
",1.1690200000000002,0.880886177131,2.95922380931567
"Cc1[nH]c(CN2CCO[C@@H](CCNC(=O)NC(C)C)C2)c[nH+]1
",0.43572,0.727636120653,3.8957442941110783
"C[C@H](OCCCNC(=O)Nc1cccc2c1OCCO2)c1ccccc1
",3.7472,0.720100552977,2.6771206170631814
"C[C@@H](CCNC(=O)c1cnc(Oc2ccccc2)cn1)[S@](C)=O
",2.1558,0.8424031425280001,3.272955474775024
"Cc1ccccc1-n1ccnc1SCC(=O)Nc1c(F)cccc1N1CCCC1
",4.65082,0.574538301277,2.2776165698728725
"CC(C)[C@@H](C(=O)N(C)CCc1cccs1)N1C(=O)c2ccccc2C1=O
",3.0698,0.725764630192,2.849290252690712
"CN(CCn1cnnc1)C(=O)c1cnc([C@@H]2CCCO2)s1
",1.3583,0.8426861936110001,3.576184270166156
"CC(C)N(C)C(=O)c1ccc(F)cc1I
",2.9107,0.760726351593,2.22591655075658
"C[C@H](CCc1ccco1)NC(=O)C1CC[NH+](Cc2ccccc2)CC1
",2.212,0.813325475911,3.6632885536713435
"O=C1/C(=C/c2ccc[nH]2)SC(=S)N1c1ccc(F)c(Cl)c1
",4.213,0.631653252506,2.593105941162287
"CCC(=O)N1CCc2[nH]cnc2C12CCN(c1nccc(C3CCCC3)n1)CC2
",3.1477,0.853398245431,3.5675037390469186
"Cc1ccc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)c(C)c1
",5.00232,0.52094096599,2.0097868808136963
"Nc1c(NCCc2cccs2)ncnc1NNC(=O)c1ccccc1
",2.5318,0.48527597567,2.269771994870004
"Clc1ccccc1C[NH2+][C@@H]1CCO[C@@]2(CCOC2)C1
",1.7415,0.923503803868,4.749716608890881
"Cn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CCCC3
",4.0449,0.371076867192,2.251671467999614
"COc1ccc(C)cc1-n1nnnc1SCc1cc(Cl)c2c(c1)OCCO2
",3.69622,0.583589017551,2.4596940091752995
"CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc12
",4.28112,0.612021548083,2.112497654145713
"Nc1cc(C2CC2)[nH+]c([C@@H]2C[NH+]3CCN2CC3)n1
",-1.3895,0.7153076078030001,6.285145559659207
"CN(Cc1nc2c(s1)CCCC2)Cn1ncc2cc([N+](=O)[O-])ccc21
",3.3693,0.506846876877,2.7492493130997198
"COc1ccc(-c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1
",4.0288,0.7981693284479999,2.583374511942329
"C#CCN1CCC(C(=O)N[C@H](CC(=O)OC)c2cccc(Cl)c2)CC1
",2.4056,0.623481060419,2.743376944458639
"COc1cccc(CC(=O)N2CCN(Cc3sccc3C)CC2)c1
",2.95202,0.828156880132,2.062961232083664
"CCCC1CC[NH+](C[C@@H]2CCCC(C)(C)[C@H]2O)CC1
",2.2686,0.804759725264,4.7575071104367925
"O=C(C#Cc1ccccc1)N1CCC([C@H](O)c2ccccc2)CC1
",3.0103,0.85542621485,2.7259079628214664
"C[C@@H]([NH2+]Cc1ccn(-c2ccc(F)cc2)n1)c1ccco1
",2.4290000000000003,0.782707389339,3.5584248754624994
"CC(C)S(=O)(=O)CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1
",1.4128,0.803566106171,2.4020735140491905
"CNc1ccc(C(=O)N2CCC(C)(C)C2)cc1C
",2.90882,0.862552033139,2.1576452533074573
"Cc1ccc(-c2cc(C(=O)NCc3nc4ccccc4n3C)on2)cc1
",3.46672,0.600741626897,2.1513937971559685
"O=C([O-])CC1CCN(C(=O)N(CC2CC2)C2CC2)CC1
",0.8328,0.7605390402300001,2.90856306811871
"CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3ccsc3)CC2)cc1
",4.6139,0.762865191149,2.214254617996908
"COc1ccc(CCC(C)(C)CC(=O)[O-])c(OC)c1
",1.8026,0.759327499369,2.6089493960132053
"O=C1COc2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)cc2N1
",3.7184,0.864683795755,3.2497296768199866
"C=CC(=O)NCCNC(=O)C(C)(C)c1ccc(F)cc1
",1.5217,0.617894579552,2.2696670774427194
"COc1ccc(C)cc1CS(=O)(=O)Cc1cc(C)on1
",2.4150400000000003,0.847007172708,2.309588522664164
"Cc1ccoc1[C@@H](C)[NH2+][C@H](C)c1cc2c(cc1Br)OCCO2
",3.5073199999999995,0.879482316944,4.135275119304802
"Cc1cc2oc(=O)cc(CN[C@H](C(N)=O)[C@@H](C)O)c2cc1C
",0.73414,0.718380201621,3.113377297880737
"CCCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1
",2.849,0.819833917335,2.450213940597255
"Cc1n[nH]c(Nc2cccc(Cl)c2)nc1=O
",1.87032,0.840562999867,2.2288653984252544
"C[C@@H]1C[C@H]1C(=O)N1CCN([C@@H]2CCOC2=O)CC1
",0.1021,0.671716741904,3.3497566447537093
"Cc1c(F)cccc1NC(=O)C(=O)NCC(C)(C)[NH+]1C[C@@H](C)C[C@@H](C)C1
",1.52822,0.716448562609,4.325993433500178
"O=C([O-])[C@@H]1CN(C(=O)CN2CCOCC2)C[C@H]1c1ccc2c(c1)OCO2
",-0.9606,0.715936709189,3.4171776883062703
"CCc1csc([C@@H]2CCCN(C(=O)[C@@H](C)c3c(C)noc3C)C2)n1
",3.82004,0.8173997939200001,3.4563171130507677
"Cc1ccc2c(c1)c1c3n2CC[NH+](Cc2ccccc2)[C@@H]3CCC1
",3.42582,0.726422364681,4.036270034251912
"Cc1cc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)ccc1N(C)S(=O)(=O)c1ccccc1
",3.19562,0.799948058598,3.0584347357484503
"C[C@@H](OC(=O)C1=NN(C)C(=O)CC1)C(=O)Nc1ccc(F)cc1
",1.3041,0.8564320578200001,2.6498208658712126
"C[C@](N)(C(=O)NCCC(F)(F)F)C(F)(F)F
",1.3347,0.752679545503,3.3718621971552647
"CC(C)n1cnnc1[S@](=O)CC(=O)N[C@@H](C)c1ccc2ccccc2c1
",2.9972,0.716112003476,3.4080306788226027
"Cc1c(F)cccc1NC(=O)NCc1ccc(F)cc1
",3.59492,0.861227568915,1.687706729457371
"COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1
",4.0567199999999985,0.634052114446,1.7376453246042391
"NC(=O)C1CCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CC1
",3.0193,0.6817066610879999,2.535003438350408
"Cc1nn(C)cc1[C@H](C)NC(=O)N(C1CC1)[C@H](C)C1CC1
",2.76202,0.901189377659,3.423375522571482
"CC1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1
",4.4413,0.494398031446,2.0928670279252
"COC(=O)[C@@H](CNC(=O)Nc1cc(C)nn1C)Cc1ccc(F)cc1
",2.02102,0.786182626723,2.733761664955532
"COc1ccc(N[C@@H](C)C(=O)N(C)CC(=O)NC2CC2)cc1Cl
",1.886,0.800472589682,2.575973116846045
"O=C(NC[C@H]1CCC[C@H]1O)c1ccccc1SCc1cccs1
",3.9312,0.752329693108,2.9747398110816548
"Cc1nn(C)c(C)c1[C@@H](C(=O)[O-])[NH+]1CCN(c2ccccc2F)CC1
",-0.6278600000000001,0.834778614489,4.153251297062556
"C[C@H](C/C(N)=N/O)NC(=O)N(C)C
",-0.2174,0.25561118882100003,3.1262770866624514
"CC(C)c1cc(C(=O)N2CC[C@@H](Cc3cccc(CO)c3)C2)no1
",2.9951,0.906696088833,2.8632811237781564
"CC(Nc1cccc(C(C)C)c1)=C1C(=O)NC(=S)NC1=O
",2.0268,0.456030124811,2.4948606244807543
"COc1cc(C)c(C(=O)c2cc(C)c(Br)s2)cc1OC
",4.37564,0.731745002685,2.313649128724771
"Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C
",4.16464,0.5468815210600001,2.4770449733850253
"CC(C)(C)O[C@H]1CC[C@@]([NH3+])(C(N)=O)C1
",-0.18,0.670708771504,4.456079246073209
"Cc1cc(NC(=O)[C@H]2CCC[C@@H](C(=O)Nc3cc(C)nn3C)C2)n(C)n1
",2.15404,0.8786042043610001,3.2312896883062714
"COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-n1cccc1
",4.75922,0.390230804244,2.45806930429384
"Cc1cc(N2CCC([NH+](C)Cc3ccc(C)c([N+](=O)[O-])c3)CC2)nc(C)[nH+]1
",1.41286,0.643418440267,4.528303494295843
"COc1ccccc1OCc1ccc(C(=O)N2CCOC(C)(C)C2)o1
",3.1182,0.8223165878829999,2.284420466945873
"COC(=O)c1c(NC(=O)c2oc3ccc(OC)cc3c2C)sc(C)c1C
",4.46706,0.653385980884,2.2529226638948625
"CCOC(=O)[C@H](CC)Sc1nnc(-c2ccccc2)s1
",3.6389,0.586423427106,2.660493360237922
"C[C@@H]1C[C@H]([NH3+])CN(CC(=O)Nc2cc(C(C)(C)C)no2)C1
",0.8629,0.879333526102,3.9152090824326735
"CC[C@@H](COC)NC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
",-0.4187,0.752356061979,4.046292721676786
"Cc1c(C(=O)N[C@@H](c2ccccc2F)c2nccn2C)[nH]c2c1C(=O)CC(C)(C)C2
",3.87022,0.665662835524,3.223844944250692
"Cc1nc(-c2ccc(NC(=O)CCC(F)(F)F)cc2)cs1
",4.39952,0.869871441402,2.055727970564796
"O=C(Nc1cccc2[nH]ccc12)C1CCCCC1
",3.6867,0.805778917934,1.9048371966740625
"COc1ccc(OC)c(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)c1
",4.6412,0.440277651831,2.1370927517632534
"CCO[C@H]1C[C@H](NC(=O)NCC(=O)NC2CCCCC2)C12CCC2
",2.0822,0.697110188001,3.745884761534791
"COc1ccc(C[NH+](C)[C@H](C)c2ccc([S@@](C)=O)cc2)cc1
",2.2085,0.887608896038,4.016675526768222
"Cc1ccc(O)cc1N/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
",4.99402,0.456181999374,2.2647264599827626
"COc1ccc(C(=O)N/N=C\c2ccc(OCC(N)=O)cc2)cc1
",1.3232,0.5977124226389999,1.8444151569311968
"O=C(NCc1ccc(F)cc1)C1CCN(c2nc(-c3ccccc3)no2)CC1
",3.4085,0.71972261215,2.094739064362475
"CCN(CC(=O)Nc1ccc2c(C)n[nH]c2c1)c1ccccc1
",3.33632,0.7458459557089999,2.2138817310157908
"CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)C[C@H]1C(=O)N(C)C(=O)N1C
",0.8997200000000001,0.6491542692019999,3.0229771096804576
"CN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl
",1.2779,0.438643767704,2.900561088839705
"C=CCSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)CCCC1=N2
",4.2543,0.570037230792,3.706899896557714
"CN(C)C(=O)[C@@H]1[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccccc12
",3.0745,0.795649146542,4.264474148673194
"c1csc(-c2cnc(C[NH+]3CCC[C@H]3c3cccc4c3OCCO4)o2)c1
",3.0943,0.7582384810580001,4.327524599548873
"O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)N1CC[NH+](C2CCCC2)CC1
",1.6169,0.866593195469,4.2815652127817945
"C[C@]1(c2ccsc2)NC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O
",0.8103,0.7911123185160001,3.2137194984436626
"Cc1nc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1C#N
",1.2745,0.872837249985,3.5125207496248265
"Cc1cccc(N/C([S-])=[NH+]/Cc2ccccc2)c1C
",1.89904,0.509110104684,3.0412079178834914
"CCc1ccc(CN2CCN(C(=O)CCCn3ccnn3)CC2)s1
",2.0266,0.7726677642399999,2.502887968825183
"CCO[C@@H](C)c1noc(CNC(=O)N(C)[C@@H](C)C2CC2)n1
",2.107,0.836459780652,3.532598556116884
"C[C@@H](C[NH2+][C@H](C)c1ccc(N2CCCCC2)cc1)[S@](C)=O
",2.0683,0.877083602374,4.104212734891487
"CCC[C@@H]1c2cccn2CCN1C(=O)Nc1ccc(C)cc1C
",4.4938400000000005,0.8516317376610001,2.8010842640115343
"O=C1C[C@@H]([C@H]2CCCC[NH+]2Cc2ccc(-c3cccc(F)c3)s2)CN1
",2.6277,0.8617586018340001,4.498736830070153
"COc1ccc(-c2n[nH]c(/N=C(\[O-])Cn3ccc4ccccc43)n2)cc1
",2.5255,0.443246276003,2.8792584368320817
"CCCn1c(C)cc(C(=O)CSc2nc3ccccc3n2C)c1C
",4.37664,0.472508236917,2.196335215011832
"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)N1CCCCC1
",1.9215,0.7985910154639999,3.01819577004234
"COC(=O)c1ccc(C(=O)NCC(C)(C)C(N)=O)cc1
",0.7145,0.788365553525,1.9264609332724236
"CN(C(=O)c1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1)C1CCCCC1
",5.6504,0.698384670569,2.0649502533359967
"CCOc1ccc(C2=C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1
",4.72,0.575475171522,2.193981031715092
"O=C(CCc1ccco1)N(CCO)Cc1ccccc1
",2.2333,0.843465803655,1.9608088988397137
"O=C(Cn1cc(C(F)(F)F)ccc1=O)NN1Cc2ccccc2C1
",1.9141,0.936514832162,2.5212858464699255
"Cc1cc(C)c(NC(=O)c2cccc(F)c2)cc1C
",4.00326,0.8345181230859999,1.6115708370156412
"CCN[C@]1(C#N)CCC[C@H]1CC[NH+]1CCC(OC)CC1
",0.7421800000000001,0.7672520892360001,5.219170326217852
"Cc1n[nH]cc1C[NH2+][C@@H](c1cccc(C(F)(F)F)c1)C(C)(C)C
",3.58772,0.864031953533,4.0913654245383535
"Fc1ccc(OCCCSc2nnc(-c3ccco3)o2)cc1
",4.0299,0.46626727404,2.2007590968317263
"C=C[C@H](O)[C@@H](F)C(=O)OCC
",0.4345,0.4916513500500001,3.6903869087662127
"C[C@H]1CN(C(=O)C2CCN(C(=O)c3ccoc3)CC2)C[C@@H](C)O1
",1.7676,0.839076703835,3.0670738179702903
"COc1cccc2cc(-c3nnc(NC(=O)c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4)o3)oc12
",4.1643,0.405002515678,2.52481498586625
"C[C@H]1CC[C@H]([C@H](O)[C@@H]2CCO[C@]3(CCOC3)C2)C1
",2.3692,0.822563696028,4.798166086199869
"CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(-n2cccn2)nc1
",3.59992,0.398847203026,2.654698142953261
"CC(C)C[C@H](O)C[NH2+]C1CC[NH+](Cc2ccccc2Br)CC1
",0.9668,0.666485549682,4.835581018676836
"O=C(OCC1=NC(=O)[C@H]2Oc3ccccc3C2=N1)c1cnccn1
",0.8224,0.787587393918,3.5055156551291566
"CC1=C([C@@H](C)N(C)C(=O)c2cc(C)nc3c(C)cccc23)[C@@H](C)N=N1
",4.44044,0.795886782213,3.6645754621685733
"Cc1ccc([C@H](CNC(=O)Nc2ccccc2C(C)C)N2CCOCC2)o1
",3.90642,0.7812803141850001,2.7522198419481896
"CCN(C(=O)Nc1ccc(CC(=O)N(C)C)cc1)[C@@H](C)c1cc2ccccc2o1
",4.6785,0.631985769475,2.7711184197910117
"CC(C)=CC(=O)N1CCN2NC([C@@H]3[NH+]=c4ccc(Cl)cc4=[NH+]3)=C[C@@H]2C1
",-3.0388,0.511460782965,5.2971136018664895
"CSc1ncccc1C(=O)Nc1c(C)cccc1C(C)C
",4.48762,0.809208253482,2.0575876522624075
"C[C@@H](O)c1cc[nH+]c(N(C)C2CCC(C)(C)CC2)c1
",2.959,0.901492624629,4.222373907935
"COc1ccc(Cl)cc1-c1n[nH]c(SCCCCO)n1
",2.9983,0.6008760635189999,2.4804542569298977
"CCc1cc(=O)[nH]c2cc(NC(=O)CSc3ccc(F)cc3)ccc12
",3.9604,0.656997137062,2.1051244756132625
"COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1OCc1ccc(C)cc1
",4.22722,0.60327923938,3.230566211243828
"CCc1nn(CC)c(CC)c1C[NH3+]
",0.7697,0.7464123899099999,3.4046384313275064
"O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCN1C(=O)c1cccs1
",3.1660000000000004,0.7520139833439999,2.6138599301334
"O[C@]12CCCC[C@@H]1C[NH+](Cc1ccc(N3CCCCC3)cc1)CC2
",2.3868,0.891550569819,4.20311131852646
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccnc(-n2cncn2)c1
",1.5284,0.4251504877090001,2.352133256478707
"c1cc2c(cc1N1CCC[NH+]3CCCC[C@@H]3C1)OCO2
",1.0628,0.841172940416,4.285117532695585
"Cc1csc(NC(=O)Cc2ccc(F)c(F)c2)n1
",2.91092,0.921716226356,1.9535908106072988
"CCCOc1ncnc(NCCc2ncn[nH]2)c1N
",0.6203,0.6827388324529999,2.689666845622421
"O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2)CN1c1ccc(F)cc1
",4.7442,0.4862276425330001,2.487933784295788
"C=CCN(Cc1ccccc1C)C(=O)[C@@H]([NH3+])Cc1ccccc1
",2.36282,0.7849495879009999,3.015674086496742
"Cc1cnc(C(=O)Nc2ccc(Sc3nccn3C)cc2)cn1
",2.9220200000000003,0.7913048186660001,2.3056670457011066
"C[C@H](NC(=O)C1(C#N)CCCC1)c1ccco1
",2.54078,0.868840298258,3.0396590758368376
"CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccc1F
",3.63792,0.768909115016,2.092947939473346
"CC(C)[NH+]1CC[C@H](CNc2nc(Cl)ncc2Cl)C1
",1.5085,0.8339653598260001,4.6550851632960635
"CCc1nn(C)c(OC)c1CNC(=O)c1ccccc1N1CCOCC1
",1.7577,0.858495364443,2.4212145206486912
"Cc1csc([C@@H](C)NC(=O)Nc2cc(C#N)ccc2OC(C)C)n1
",3.9931,0.8280841445980001,2.853835874909377
"CCOC(=O)C(C(=O)OCC)[C@@]1(O)CS[C@H](C)C1
",0.9853,0.60452505892,3.9090208171422165
"C[C@@H](CNC(=O)c1ccc2cc[nH]c2c1)[NH+](C)C1CC1
",0.9633,0.7567927887549999,3.9988347854428383
"Clc1ccccc1C[C@H](NCc1nnnn1C1CC1)c1ccccc1
",3.735,0.682562862192,2.6938605241666007
"COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(Cl)c2)cc(OC)c1OC
",5.222,0.377321893833,2.798757721034683
"CCc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1
",3.1337200000000003,0.631660706915,3.5818890026384675
"CC(C)(C(=O)NC1CC[NH+](CC(N)=O)CC1)c1cccc(C#N)c1
",-0.51532,0.704760921411,3.69217056622778
"COC(=O)c1cc(N)c2ncccc2c1
",1.6036,0.568090973021,2.03983971221051
"CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2cnn(C(C)(C)C)c2)C1
",2.8336,0.894537801179,2.8740173652939927
"Cc1cc(Nc2ccc(C(=O)[O-])cc2)nc(-n2nc(C)cc2C)n1
",1.6946599999999998,0.791403043971,2.649815352784506
"CC(C)N(C)C(=O)C1CCN(C(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)CC1
",1.7741,0.716554370403,3.1788928134872836
"COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@@H](C)C2)cc1Br
",4.2075,0.665044336976,3.4002785652152
"Cn1c(CN2CCC3=NN=C(c4ccccc4F)[C@H]3C2)nc2ccccc21
",3.3932,0.703646127352,3.2347770366522184
"Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1
",5.42532,0.34639778027900003,2.8075328033795124
"CCn1nccc1/C=C/C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",2.9329,0.6505572878970001,2.6740291625980483
"CC(C)(C)C[NH+]1CCC[C@H]1c1nccnc1Nc1ncccn1
",1.7761,0.906890624766,4.538407664124136
"CC(C)OCc1cccc(NC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1
",3.0161,0.757397679466,3.1557182045024352
"Cc1cc(F)ccc1NC(=O)C1C[C@H](C)O[C@H](C)C1
",3.27622,0.8758959128049999,3.0456281622863117
"CCOC(=O)Cc1csc(NC(=O)c2ccc(C#N)cc2)n1
",2.37268,0.855747953821,2.0285422157475512
"Cc1ccc(-c2ccc(C(=O)[O-])c(O)c2)c(F)c1
",1.87022,0.883769120517,2.3806078906700936
"N#Cc1ccncc1NCCCOc1ncc(C(F)(F)F)cc1Cl
",3.90148,0.76852612638,2.621879187457297
"Cc1cc(C[NH+](C)Cc2nc(N)nc(Nc3ccccc3C)n2)no1
",1.01714,0.623257484429,3.741941306012577
"COc1ccc(C[NH+](C)[C@@H](C(=O)NC2CC2)c2ccccc2)cc1F
",1.8689,0.8111654096109999,3.6081758306236473
"CCc1nn(C)cc1C[NH2+][C@@H]1CCOC2(CCCC2)C1
",1.5377,0.9161394766,4.751715571182409
"Cc1nc(CN[C@@H](C(=O)N2CCOCC2)c2ccccc2)cs1
",2.14122,0.915232986129,2.6849167818954904
"O=C(NCC1CC1)[C@H]1CSCN1C(=O)c1cc(Br)ccc1Cl
",3.1438,0.8286064174429999,2.8160112956975407
"COc1ccc([C@H]2CCCN2C(=O)CCC(=O)c2ccc(C)s2)cc1
",4.3917199999999985,0.6897502089990001,2.572688218255264
"Oc1c(F)ccc2cc[nH]c12
",2.0126,0.5961633242600001,2.5328008325751448
"C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1cccs1
",3.3212,0.491987449924,2.5059493854790933
"Cc1ccc(C)c(-n2ccnc2S(=O)(=O)[C@@H](C)C(=O)Nc2cc(C)on2)c1
",2.58646,0.7179987500049999,3.1468604256887733
"CCN1CCN(S(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)CC1
",1.0563,0.755835878309,2.1092349724403783
"C[NH+](C)[C@@H]1CC[C@H](NCc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
",2.4785,0.623451157088,3.9666669847330804
"O=C(NNc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1
",2.36,0.793844191127,2.4821177686344638
"O=C(Nc1ccc(Cl)c(Br)c1)[C@H]1COCCO1
",2.4564,0.909917240633,2.7623754219906846
"NC(=O)NCCCCc1nc(Cc2cccc(Cl)c2)no1
",2.3048,0.768575078203,2.2178697742783235
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+]C[C@H]1CCCS1(=O)=O
",1.14812,0.917699931031,4.8336161819121415
"CC(C)(C)c1n[nH]c(C(=O)NC2CCC2)n1
",1.3845,0.8023077092829999,2.641441498604145
"CCC[C@H]1[C@H](C)CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
",1.744,0.810378751883,3.55451341261346
"C[C@@]1([C@@H](Cl)c2ccc3c(c2)CCC3)CCCO1
",4.0243,0.694777614964,3.639561317574846
"CC(=O)NC1CCC([NH+](CCO)C2CC2)CC1
",-0.5267,0.630465894741,4.383663924445676
"CCC[C@@H](C)c1nnc(NC(=O)c2cccc(F)c2)s1
",3.8331,0.8826333794939999,2.581997163014094
"COc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC(C)C
",3.2848,0.7354108285100001,2.8045503127791993
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2cc(OC)c(O)c([N+](=O)[O-])c2)C12CCC2
",1.6714,0.581162214994,4.92408624078992
"CSCC[C@H](C)N(C)C(=O)CSc1nnc([S-])s1
",2.136,0.56808934679,3.938468889375952
"CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1
",4.9458,0.381157383916,3.166635136763684
"C#CCOC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1
",3.2973,0.6117030219290001,2.3949574605822974
"CCc1noc(CC)c1CC(=O)NCc1ccc(N2CCSCC2)cc1
",3.2115,0.795275982355,2.6215316433098157
"COc1cccc(Cc2cccc([C@H]3CCCN3C(=O)c3cnccn3)n2)c1
",3.4483,0.66972928387,2.85608434916551
"C[C@@H]([NH2+]C1CCC(O)CC1)c1cc(Cl)cc(Cl)c1
",2.9213,0.874028446171,3.912622189218967
"CCn1ncc2c(C(=O)OCC#Cc3ccccc3)cc(-c3ccccc3)nc21
",4.3267,0.373814521226,2.3492466409782384
"Cc1ccc(Br)cc1NC[C@H]1CCCN(S(C)(=O)=O)C1
",2.84102,0.890980793886,2.618749215961145
"C#CC[C@H](C)OC(=O)COCc1nc(C)no1
",0.84962,0.548449072367,3.3781886380299646
"CC(C)OCc1c(C(=O)NCC#Cc2ccccc2)oc2ccccc12
",4.1393,0.678828841055,2.431791335617508
"N#Cc1ccc(Cl)c(NC(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c1
",1.54288,0.780935584836,4.4808415869375615
"O=C(NCCc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)COC2
",2.9892,0.6452973425990001,2.211690997969951
"CCOc1ccccc1Nc1ccc(N)c(OC)n1
",2.8147,0.858006616216,2.033566892242467
"C[C@H]([NH2+]CCC(=O)N(C)C)c1nc2cc(Cl)ccc2n1C
",1.3294,0.915757255918,3.68323495046084
"CC1=C(C(=O)[O-])S(=O)(=O)CCO1
",-1.5872,0.528744653112,4.02107208249965
"Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1
",3.19132,0.8325541981669999,2.4804186811105424
"O=C(NCc1ccc(Cl)cc1)c1cc2c(s1)CS(=O)(=O)C2
",2.7599,0.928095231493,2.493765654330476
"Cc1ccccc1[C@H]([NH2+][C@H](C)c1nccs1)C(C)C
",3.4732199999999995,0.86988599281,3.949497821612409
"Cc1ccc(/C=C/CC(=O)NC[C@@H](C)Cn2cc[nH+]c2)cc1
",2.4664200000000003,0.837911443342,3.846380274259961
"Cc1c(Br)c(C(F)F)nn1CC(=O)N[C@@H]1CCCC[C@H]1C
",3.58652,0.865811694831,3.258019608748464
"Cc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc3cccnc32)cc1
",3.3745199999999995,0.443301153592,2.2704306810256494
"COc1cccc(C(=O)N2CCS[C@]23C(=O)N(Cc2ccccc2F)c2ccc(OC)cc23)c1
",4.4317,0.519737603076,3.3913724840634782
"COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21
",3.84556,0.456143899093,2.3233296741606613
"Cc1ccc(-n2nnnc2CNC(=O)Cc2cccc3ccccc23)cc1C
",3.29124,0.574216812626,2.137751134406251
"Cc1cnn(CCCNC(=O)c2cnn3cc(Br)cnc23)c1
",1.81682,0.706702636203,2.593877203340604
"O[C@H](Cc1sccc1Br)c1c[nH]nc1-c1ccccc1
",4.1768,0.713490235531,3.2131801395203454
"N#Cc1c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)sc2c1CCC2
",1.95918,0.851526559132,2.9251636980920463
"C[NH+](Cc1ccc(Br)o1)CN1C(=O)c2ccccc2C1=O
",1.3105,0.855990221725,3.6585972780529614
"COc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1OCC(F)F
",4.2204,0.767317608059,2.9706136082219707
"CC[NH+]1CCN(c2ccccc2C[NH+](C)[C@H]2CCCc3c2cnn3C)CC1
",0.2372,0.81003421713,5.004557758313768
"O=S(=O)(/C=C/c1ccccc1)[N-]c1ncc(Cl)cc1Cl
",4.3943,0.800278944356,3.1935427184683616
"C[C@H](OC(=O)c1cccc(Cl)c1Cl)c1nccs1
",4.3679,0.757017184148,2.7678249584497348
"N#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Br)cc1
",4.2580800000000005,0.31029108147100004,2.3440951859293566
"O=C(Nc1ccc(NC(=O)[C@@H]2C=CC=NC2=S)cc1)[C@@H]1CCCO1
",2.3268,0.823571905863,3.4718127352741
"CCCOC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1
",0.6935,0.7916282852259999,4.731176038396431
"CC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@@H]32)c(OC(C)=O)c1
",5.5169,0.338422830075,3.5633119197712797
"CC[C@@H](C)c1ccccc1OCC(C)(C)C(=O)[O-]
",2.355,0.77798117205,3.0244108046035816
"C[C@@H](CC(=O)NNC(=O)Cc1ccccc1F)NC(=O)C1CCCC1
",1.6006,0.687911846564,2.562666834568528
"CC[C@H](c1ccccc1)S(=O)(=O)c1nnc(NC2CC2)s1
",3.0374,0.874519417342,3.0902408243371866
"CC(C)(C)OC(=O)NCC1CCC(C(=O)N2CCNC(=O)C2)CC1
",1.2759,0.819962008892,2.409647489304703
"COc1ccccc1-c1cc(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)n[nH]1
",0.8807,0.7742616273720001,3.8789678897104563
"C[C@](C(=O)[O-])(c1cc(F)cc(F)c1)[NH+]1CCCC1
",-0.3914,0.828751051102,4.635379721401071
"Cc1csc(C[NH+](C)Cc2cnc(-c3ccsc3)s2)n1
",2.85142,0.777062815636,4.162809051987189
"O=C(OCc1cn2ccccc2n1)c1ccc(OC[C@@H]2CCCO2)cc1
",3.2491,0.627168847314,2.673751141801601
"COC[C@H](C)C(=O)N[C@H](c1ccc(OC)cc1)C1CCOCC1
",2.5616,0.8366392446940001,3.049340090159638
"COC1CCN(CC[NH2+][C@H](c2ccccn2)C2CCCC2)CC1
",1.9871,0.8402224109919999,3.643105061087762
"COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1
",4.1113,0.7117309150059999,2.5278407250650705
"CC[C@H]1C=C2C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2S1
",3.8218,0.7518996326540001,3.667016393783324
"CC[C@@H](C(=O)Nc1ccc(Br)cc1)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21
",5.15634,0.41368431452,2.878808366033692
"CC(C)CNC(=O)NC(=O)[C@H](C)Sc1cccc(Br)c1
",3.4115,0.776475017174,2.563403481695412
"C=CCn1c(C)nnc1S(=O)(=O)Cc1ccc(OC)cc1Cl
",2.40842,0.754326177653,2.5857002802636804
"CCCCn1c(N)c(N(C)C(=O)c2ccc(C(C)C)cc2)c(=O)[nH]c1=O
",2.3189,0.8283506341689999,2.2912952037493746
"Cc1ccc(NNC(=O)c2csc(-c3ccco3)n2)cc1Cl
",4.12182,0.677873428187,2.3229497308131304
"Cc1ccc(OCCN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1
",3.84772,0.653382808865,1.8555875308678669
"C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@H]1CCCc2ccc(F)cc21
",3.65848,0.900608082028,2.921971673372447
"Cc1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCC[C@H](C)C2)c1
",1.79062,0.843705798551,3.074582878911226
"O=C(Cn1nnc2ccccc21)N(Cc1cccs1)C[C@H]1CCCO1
",2.7006,0.678255163761,2.7906287353704293
"Cc1ccc(Cl)cc1NC(=O)NC[C@H](C)C#N
",2.9296,0.859832819589,2.4908335323585766
"CC/[NH+]=C(/NCc1cccc(-n2cccn2)c1)N1CC[C@H]([N+]2=CCCC2)C1
",0.3698,0.466843975687,4.336987494295841
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",2.39854,0.929001920092,3.0245030095581797
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",2.9053,0.799398247525,2.27618088107641
"COC(=O)Cn1/c(=N/C(=O)c2ccco2)sc2cc(C)c(C)cc21
",2.82674,0.6802638032770001,2.5110996237374352
"Cc1cccc2[nH+]c(CNCc3ccc(Cl)nc3)cn12
",2.40002,0.749217298142,3.4965383418105365
"CC(C)[NH+](CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)C1CCC1
",2.8646,0.841271669761,4.193362661279243
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",0.30754000000000004,0.848451931786,3.6914243430651186
"CCNC(=O)NC(=O)[C@H](C)Nc1ccc(N2CCCCC2)cc1
",2.323,0.779905253605,2.452972784721595
"CCOC(=O)/C(C#N)=C\c1c(Oc2ccc(Cl)c(C)c2)nc2ccccn2c1=O
",3.9187,0.34792063799999995,2.577208511264816
"C[C@@H](CC#N)N(C)C(=O)Nc1ccc(Cl)cc1F
",3.24498,0.901027936744,2.7497348430651183
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1
",2.56928,0.728705899352,2.981553714229173
"CCCC[NH+]1CCC(OCCC[NH3+])CC1
",-0.5176,0.574720688989,4.895812188571358
"CSc1nc(C)c(CCC(=O)[C@H](C#N)c2nnc3n2CCCCC3)c(C)n1
",2.94232,0.552580943003,3.4044869274942218
"Cc1cc(C)cc(C[C@@H](C)[NH2+]C2CCN(c3nccs3)CC2)c1
",2.92334,0.90618858938,3.7256841026344514
"CC[NH+](CC)C[C@H]1CCN(CC(=O)Nc2ccc(F)cc2Cl)C1
",1.6642,0.797059259526,3.5177786612008863
"C[C@H](Cc1ccco1)NS(=O)(=O)c1cnn(C)c1
",0.9226,0.8884228553419999,2.856202189218965
"O=C1CNc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
",3.1455,0.882612217165,2.26390985383613
"Cc1nc(CCCN(C[C@@H](C)O)c2ccccc2)cs1
",3.27152,0.835799313837,2.728983238780432
"Cn1c(=O)ccn(CC(=O)NC2(c3ccc(F)cc3F)CCCC2)c1=O
",1.4109,0.902056246316,2.7012102586944295
"CCCc1c(C(=O)N(C)Cc2c(C)noc2C)nnn1-c1cccc(Cl)c1
",3.75024,0.624586556413,2.5618533464534057
"COC1CCN(C(=O)C(=O)Nc2cc(C(C)C)on2)CC1
",1.3739,0.860532420363,2.613730357832699
"CN(C(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1)C1CCCCC1
",2.9051,0.916848416078,2.733870490293993
"O=C([O-])[C@H]1CCCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)C1
",1.7217,0.852684110346,3.30783644896219
"NNC(=O)c1nc(-c2cn(-c3ccc(F)cc3)nn2)no1
",0.0599,0.407425728379,2.5653182358167843
"CCc1nn(C)cc1CNC(=O)c1cc2c(C(C)C)nn(C)c2s1
",2.9841,0.76526517261,2.874479657136872
"O=C(Cc1cccc(Br)c1)N[C@H]1c2ccccc2C[C@H]1O
",2.7661,0.892929807699,2.7576892038901644
"[NH3+][C@@H](CCCCC(=O)[O-])c1ccc(-c2ccccc2)cc1
",1.9469,0.793549375485,3.241677460582297
"N[C@H](Cc1cccc(O)c1)c1ccc(Br)cc1C(F)(F)F
",4.416,0.815127721138,2.711081914023593
"Cc1ccc(NC(=O)C(=O)N2CC[C@@H](C)C[C@@H](C)C2)c(Cl)n1
",2.87652,0.633272032259,3.0892727867985963
"Cc1cccc(OCCC/C([O-])=N/S(=O)(=O)c2ccccc2C)c1
",2.6101400000000003,0.437184678827,2.560286535333302
"c1nc(N2CCC[C@H](c3nncn3C3CC3)C2)c2nc[nH]c2n1
",1.6633,0.79783230272,3.4569313054316533
"CCO[C@H]1C[C@H](N(C)C(=O)Cn2c(C)csc2=O)C1(CC)CC
",2.66042,0.763777268785,3.917452329136541
"C[NH2+][C@@H]([C@@H]1CC[C@H](C)C1)[C@@H]1CCOC2(CCCCC2)C1
",3.1139,0.8334238653980001,5.043456909449794
"c1ccc(CC[NH+]2CCCN(Cc3noc(C4CC4)n3)CC2)cc1
",1.2803,0.878201753218,3.7850602519407968
"C[C@H](CCc1cccn1C)Nc1ccc(S(=O)(=O)N2CCCCC2)cn1
",3.0279,0.79767522942,2.9032406684911263
"C[NH2+][C@@H]1[C@H](Oc2ccc(C)cc2OC)CCCC1(C)C
",2.52292,0.9168811663200002,3.785257952276005
"Cc1noc(C2CCN(C(=O)N[C@@H](C)COc3ccc(F)cc3)CC2)n1
",2.8736200000000003,0.877732464113,2.7628968015472615
"CC(=O)N[C@@H]1CCCN(C(=O)C[NH+]2CCCCC[C@@H]2c2ccco2)C1
",0.9067,0.8626514566299999,4.3770016087845915
"Cc1cccc(OCc2nc(CN(C)C(=O)c3ccccc3)cs2)c1C
",4.61114,0.611344849251,2.103768990503161
"CCCn1cnc2ccc(Br)cc2c1=O
",2.569,0.835848922764,1.9737078440786424
"COc1ccc(NCC2CCCCC2)cc1OC
",3.696,0.838967555195,1.7425802188913233
"CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
",3.0495,0.8428355829269999,1.7490905700342907
"O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)NCc1ccc(F)cc1
",0.2155,0.723042875516,2.3135690047429023
"C[C@H]1CCC[C@@H]([NH+](C)CN2Cc3ccc(F)cc3C2=O)C1
",1.8324,0.908870404971,4.340705042583794
"CC(C)n1nnnc1C[NH+]1CCC([C@H](O)c2nccn2C)CC1
",-0.484,0.807165754841,4.466880950402069
"CCOc1ccc(C[NH2+][C@@H]2CCCC[C@@H]2C)cc1
",2.7274,0.847392798193,3.698275033118549
"COCCN1C[C@H](n2cc(-c3ccc4c(c3)CC(C)(C)O4)nn2)CC1=O
",2.0784,0.823859032031,3.3344192547697125
"C[C@@H](CN(C)C(=O)NCCCn1cnc2ccccc21)c1ccccc1
",3.8715,0.636538167129,2.6625171757676345
"C[C@H]1CCCN(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)CC1
",0.1155,0.818266620263,3.6837796295378467
"O=c1ccc([N+](=O)[O-])cn1CC[NH+]1CCC[C@H]1C1CCC1
",0.6039,0.6501176899459999,4.490267313407765
"C[NH+](Cc1ccc(F)c2cccnc12)C1CCC([NH3+])CC1
",0.9417,0.8805440763779999,4.539327460582298
"Cc1ccccc1C#CC(=O)[O-]
",0.09642,0.516960728139,2.825243659309935
"COc1ccccc1C[C@@H](C)N(C)C(=O)/C=C/c1ccc2c(c1)CCO2
",3.7329,0.723201293136,2.822433391983852
"O=C(Nc1nc(-c2cccnc2)cs1)c1cccc(N2C(=O)CCC2=O)c1
",3.1108,0.695382880485,2.222979807991868
"O[C@H](C[NH2+]C1CCCCC1)COc1ccccc1-c1ccccc1
",2.9894,0.8131930759270001,3.2480361999364624
"Cc1cccc(NC(=O)NC[C@](C)(O)c2cnn(C)c2)c1Cl
",2.41112,0.8085738054449999,3.046461043490732
"O=C(Nc1cc(F)ccc1F)N(CCC(F)(F)F)CC1CC1
",4.1611,0.779768797041,2.346162992128086
"Cc1ncccc1NC(=O)C(=O)N[C@H](Cc1ccc(F)cc1)C(C)C
",2.85112,0.814293506883,2.668468019470584
"C#CC[C@]1(C(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1
",0.7769,0.70387592529,3.637248014443877
"COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1OC
",3.84834,0.57102553538,3.1410844173208226
"CNS(=O)(=O)CC(=O)N[C@@H](c1ccccc1)C1CCCCC1
",1.9734,0.8444384060879999,2.7130058325726183
"CC(=O)NCCCN(C)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",2.2118,0.48637891624,2.2831624743196883
"CCOC(=O)N1CCN(c2ncnc3sc4c(c23)CC[C@H](C)C4)CC1
",3.0946,0.813334822113,2.839471614788309
"CN[C@H](c1cncnc1)[C@H]1CN(C(C)C)CCO1
",0.8463,0.871680923327,3.5602910094499087
"Cc1ccnc([C@H](NS(=O)(=O)c2c(C)sc3ccc(Cl)cc23)C2CC2)n1
",4.39114,0.651337918221,3.3188594834599416
"CC(C)C[NH+]1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
",0.5292,0.78942390123,3.2707604057999724
"O=C(NCc1cc[nH+]c(N2CCCCCC2)c1)N[C@H](CO)c1ccco1
",2.0069,0.739324508827,3.7348647466178377
"C[C@H]1CCCCN1C(=O)C[NH+](CC(=O)N1CCCC[C@H]1C)C1CCCC1
",1.6159,0.8126312169069999,4.29456806373481
"COCCN(C(C)=O)[C@H]1N[C@H](C)[C@H](C(=O)Nc2nc(C)cs2)S1
",1.26202,0.8058803862039999,4.143185475252111
"CC(C)(CCBr)c1ccc(F)c(F)c1
",4.0274,0.6962008876350001,2.4094140576256087
"Cc1cc(C(=O)NNC(=O)C(C)(C)c2ccccc2)c(C)n1-c1ccccc1
",3.83294,0.659637541133,2.177264349396392
"OC[C@@H](/[NH+]=C/c1cc2cc(Cl)ccc2o1)c1ccccc1
",2.3193,0.7275565333849999,3.57370331178028
"FC(F)(F)COCCCN1CCN(c2cc[nH+]c3ccsc23)CC1
",2.8064,0.737542650155,3.3985050447926937
"CC[NH+](CCCC(=O)N(C)C)C1CCC([NH3+])CC1
",-0.6873,0.678741230096,5.075806095027443
"Cn1cc(C(=O)N2CCC(Nc3cccnn3)CC2)c(-c2ccccc2)n1
",2.5938,0.769968276654,2.3808467018574966
"CC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
",2.375,0.882399233144,2.393878008728357
"Cc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(C)c1
",1.7267400000000002,0.676676931345,4.0623989135504415
"COc1cccc([C@@H]2CN(C(=O)C3CC3)[C@H]3CC[NH+](Cc4ccc(C)cc4)C[C@H]32)c1
",2.81302,0.824667195945,4.284191355378761
"C1=C[C@@H]([C@@H]2Nn3c(nnc3-c3ccco3)S2)N=N1
",1.8615,0.8967301818060001,4.6349217786806785
"CC(C)NC(=O)CCNC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",-0.6379,0.6738204411059999,5.074153992943735
"COc1ccc(O)c([C@@H](C)Nc2ccc(F)cc2[N+](=O)[O-])c1
",3.6212,0.6340012125460001,2.5431556588753454
"CCn1nc(C)c2nc(C)nc(N(C)Cc3cccs3)c21
",3.16094,0.732022805468,2.7072146764947504
"CN(Cc1cccs1)C(=O)NCc1cccc(OCC(N)=O)c1
",1.9538,0.816600068997,2.113945453447206
"C[C@@H]1[NH2+]CC[C@H]1c1nc(-c2ccc(F)cc2Cl)no1
",1.9683,0.92111006486,4.067606578264562
"CCN(C)C(=O)CSc1cccc(N)c1C
",2.14762,0.647819409075,2.2907924825039667
"COc1ccc(C(=O)N(C)C)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
",3.4953,0.8288649697470001,1.9899586541457133
"O=C1[C@@H]2CC=C[C@@H]2C1(c1ccccc1)c1ccccc1
",3.7477,0.729776257563,3.1618591754596017
"COP(=S)(OC)Oc1ccc(Cl)cc1
",3.2361,0.7570800605500001,2.4304700593763493
"N#C[C@H](C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2n1
",4.98228,0.537168549381,2.9375788557715734
"NC(=O)C1CCN(c2ccc(C(=O)Nc3cc(F)cc(F)c3)cc2[N+](=O)[O-])CC1
",2.827,0.582772599265,2.214850883059688
"CCOc1cc(C(=O)NC[C@H]2CCC[C@@H]2O)ccc1C
",2.28452,0.8694474042120001,2.6856606096186617
"O=C(N/N=C/C=C\c1cccc([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1
",3.6461,0.348685691956,2.454626268874147
"Cc1ccsc1CNc1cccc(C(=O)N(C)Cc2snnc2C)c1
",4.10074,0.681069946374,2.601358928484336
"O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)cc1
",3.0995,0.334675000112,2.1572706341699543
"Cc1cccc(O[C@H](C)C(=O)N[C@H](C)c2nnc3ccccn23)c1
",2.68242,0.780050131195,2.8999389304344376
"C/C(=C/c1nc(-c2cnccn2)no1)c1ccc(F)cc1F
",3.3653,0.7276257508130001,2.7620596209230204
"CC(=O)C(C(C)=O)=C1SCCCS1
",2.2461,0.403561338781,3.2301689807780583
"CC[C@@H](NC(=O)NC1C[C@@H](C)O[C@H](C)C1)c1ccc(C)c(F)c1
",3.84042,0.8568852815379999,3.3159525082191443
"CCCCNC(=O)N1CCN(C(=O)c2ccccc2O)CC1
",1.6597,0.83788941317,1.87791169465574
"Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c[nH]c2ccccc12
",4.5038,0.34144057533,2.204381903637021
"CC(C)COC1CCN(S(=O)(=O)N(C)C(C)C)CC1
",1.7084,0.754518392747,2.5118049435245173
"COc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cc1OCC(F)(F)F
",3.9196,0.819068907943,2.416750961838021
"COCc1ccc(C[NH+](C(C)C)C2CCC2)o1
",1.7718,0.8234335866470001,4.1321293908941215
"Cc1ccc(SCCNC(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)cc1
",3.36904,0.422637433996,2.7158055992781907
"Cc1cc(C)cc(CSCc2cc(C(=O)[O-])c(C)o2)c1
",3.00176,0.8399523147669999,2.8313518793075225
"COC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)C(O)(c1ccccc1)c1ccccc1
",-0.58908,0.506495453031,3.663141040256022
"Fc1cc(Cl)ccc1-c1nnc2n1N[C@@H]([C@H]1C=CN=N1)S2
",3.0610000000000004,0.911577361333,4.372530300989785
"COCc1c(C(=O)Nc2cccc(Cl)c2C)nnn1-c1ccccc1
",3.62782,0.73795731686,2.1207199252340647
"O=C(N[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1)[C@@H]1Cc2ccccc2CN1
",2.9258,0.575389261705,3.059662530436582
"COc1ccc2c(COC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)cc(=O)oc2c1
",4.128,0.422481738811,2.579964223785515
"CC(C)(C)[C@](O)(Cn1cncn1)[C@@H]1O[C@@H]1c1ccc(Cl)cc1
",2.8488,0.873142647415,3.886394568382346
"Cc1ccoc1C(=O)N1CCN(c2nccs2)CC1
",2.00692,0.846513926594,2.3593580344336083
"COc1ccccc1-n1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O
",3.8469,0.664249849073,2.082487998444302
"C=CCNc1ccc(C(=O)Nc2ccccc2)nn1
",2.3268,0.8045751956280001,2.0849247477203203
"C[C@H](C1CC1)n1nccc1NC(=O)CSc1nncn1C1CC1
",2.5113,0.787317531512,3.1871043823547307
"O=C(Cc1c[nH]c2ccccc12)NNC(=O)c1ccccc1CN1C(=O)CNC1=O
",1.2234,0.3809604815730001,2.4052808305915008
"C[C@@]1(C(=O)Nc2cccc(F)c2)Sc2ccccc2NC1=O
",3.2673,0.822294718883,2.7185576936148
"CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc([N+](=O)[O-])c1
",4.4916,0.442364748887,3.3965594878715084
"C[C@H](O)CN(C)C(=O)N[C@H]1CCN(c2ccccc2F)C1=O
",0.9532,0.882395006622,3.1236043252601355
"Cc1cccc(-c2cccc(C)c2)c1
",3.97044,0.603995964061,1.3410452010767546
"CC(C)CC(=O)N1CCO[C@](Cc2cccc(-c3ccncc3)c2)(C(N)=O)C1
",2.4201,0.832660663451,3.1603371004895187
"CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(OC)cc1O
",0.1978,0.7393210684020001,4.11330291731097
"COc1ccc2c(c1)N[C@]1(COC3(CCN(C(=O)[C@@H]4CCCO4)CC3)C1)c1cccn1-2
",3.0672,0.794871639884,4.533037795285926
"CC(C)COC(=O)C1CCN(C(=O)c2ccccc2)CC1
",2.738,0.7965937064740001,1.7865252371205658
"C[C@H](CCl)CS(=O)(=O)NCCc1ccc(O)cc1
",1.729,0.7577917077699999,2.8351903964403182
"CC(C)Oc1ccccc1NC(=O)[C@@H](C)c1cccs1
",4.2775,0.855507848411,2.5112136465305746
"O=C(NCCc1cccnc1)[C@@H]1COc2ccc(F)cc2C1
",2.1307,0.9443536969700002,2.566482678106116
"COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2cccc(F)c2)CC1=O
",1.7334,0.699838164225,2.4745828142041866
"CO[C@@H]1CCC[C@H]1[NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",0.0118,0.749998194408,5.952818173257512
"COCCC1(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)CCC1
",3.596,0.859752542516,2.550406167939501
"CC(C)CNC(=O)CNC(=O)N(C[C@H]1CCCO1)C1CCC(C)CC1
",2.5279,0.737583328031,2.912023098304793
"Cc1[nH+]ccn1Cc1nnc([C@@H]2CCC[NH+](Cc3cccnc3)C2)n1C
",0.14492,0.7282338548459999,5.087490700452018
"COc1ccc(Cn2ccc3c(nnc4c(-c5ccccc5)cnn43)c2=O)cc1
",3.1631,0.469879374086,2.325667455457877
"C[C@H](c1ccccc1)[NH+]1CC[C@H](N2CCOC[C@@H]2C[C@H](O)c2ccco2)C1
",1.8223,0.8189755463439999,4.759707926828812
"C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cc1
",3.1618,0.57145879149,2.649410776065247
"O=Cc1ccc(OC(=O)c2cccs2)c(Cl)c1
",3.4332,0.475494444858,2.1176713895328625
"Cn1c(CNC(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O
",-0.7509999999999999,0.7020916543610001,2.3673951186271602
"CC(=O)N1CCN(Cc2cc(N[C@@H]3CCC[C@@H](C4CC4)C3)cc[nH+]2)CC1
",2.5455,0.8793581888650001,3.9556269190755016
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",0.7514,0.846711710067,3.993546418758348
"C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(C(=O)c2cccs2)CC1
",3.8077,0.777482401779,2.8246966147883086
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",1.8407,0.424496617954,4.232544031018722
"CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)CC1CC1
",1.4491,0.722214736383,2.8416445073364365
"COCC(=O)N/N=C/c1cc(Br)ccc1O
",1.2512,0.654096093545,2.204900223600079
"CC1CCC(C[NH+](C)Cc2cncs2)CC1
",1.9841,0.854734901856,4.278822783725885
"CCn1c([C@@H]2CCC[NH+](Cc3ccc(C(=O)[O-])cc3)C2)nn(C)c1=O
",-1.0723,0.787307397813,4.617647478975296
"CCn1c(CNC(=O)Nc2nccs2)nc2ccccc21
",2.8344,0.7726616271,2.1562582484271253
"C[C@H]1CCN(C(=O)NC2CCCC2)C[C@H]1[NH3+]
",0.5909,0.688027415739,3.6670517511140184
"O[C@H](c1cscc1Br)C1CCOCC1
",2.9706,0.891407045882,3.4750248104576507
"O=C1N[C@H](C(=O)NC2(c3cccc(C(F)(F)F)c3)CCC2)CS1
",3.0258,0.876460020361,3.2232758109261592
"CCCn1ccc2c(OCC(=O)Nc3cc(Cl)ccc3OC)cccc2c1=O
",4.091,0.623890670392,2.072154380105701
"CC1CCN(C(=O)N(C)Cc2cccc(N)c2)CC1
",2.5525,0.83010291528,2.1092309464272745
"C[C@](C[NH3+])(Cc1ccccc1)N1CC[NH+]2CCC[C@@H]2C1
",-0.4074,0.7988283073639999,5.2007749876280345
"CC1(C)C([NH2+][C@@H]2CCC[C@H]2O)C1(C)C
",0.8978,0.689674327882,4.7110177076116715
"CCC(=O)c1ccc(OC(=O)[C@H](C)NC(=O)c2ccoc2)cc1
",2.5962,0.501554710876,2.653728901585501
"COc1ccc(OC)c(NC(=O)N2CCOCC2)c1
",1.5679,0.909960957044,1.7871874050629801
"c1cncc(-c2cccc(CN3CC[C@@H](C[NH+]4CCCCC4)C3)c2)c1
",2.6393,0.902851641898,3.6190207686344618
"COCCN(Cc1cc2ccc(C)c(C)c2nc1Cl)C(=O)C1CC1
",3.89004,0.720765352714,2.421878258535472
"CN(C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCCCC1
",2.8784,0.818908238583,2.05821331634999
"CC(C)C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
",3.6828,0.907170840957,2.0211853340570616
"CC(C)C[C@]1(C)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
",2.3497,0.554141678117,3.041191119664622
"CN1C[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc(F)cc2)CC1=O
",2.5096,0.937203030421,2.707249337674257
"COc1ccc(S(=O)(=O)N(C)c2ccnc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1
",2.8777,0.5513041638889999,2.213560030668169
"CNC(=O)[C@@H](C)CN(C)C(=O)c1ccc(-c2ccc(F)cc2)o1
",2.5398,0.919668760813,2.7109637230140717
"Cc1cc(C(N)=O)cc(C)c1OCCC1OCCCO1
",1.93424,0.898912446497,2.4408633228639647
"CCOc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCOC)c(=O)n(C)c3nc12
",2.8507,0.371012537024,2.580694177276307
"C[C@](O)(CNC(=O)c1ccc(C(N)=O)cc1)c1ccsc1
",1.4845,0.7886414994059999,2.745040590555771
"NC(=O)c1ccc(OCC(=O)NCC2(c3ccccc3)CCC2)cc1
",2.4024,0.813458681608,2.0014772383434885
"CCc1cccc(NC(=O)c2ncoc2-c2cccs2)c1
",4.2178,0.753094712578,2.2457021324119917
"CC(=O)NCCNc1cccc([C@@H]2CCC[NH2+]C2)[nH+]1
",-0.5105,0.6517415174260001,4.935715650807513
"O=C(CNC(=O)c1ccco1)N/N=C/[C@@H]1C=NN=C1c1ccccc1
",1.2163,0.618127628666,3.3328358666323545
"CC(C)n1ncc2cc(/C=C/C(=O)NCC(C3CC3)C3CC3)c(=O)[nH]c21
",2.8711,0.744709260849,3.1397544894636606
"[NH3+]CCc1nnc([C@@H]2Cc3ccccc3S2)o1
",1.2435,0.8977418256990001,3.891014883529145
"CON(C)C(=O)c1ccc(NC(=O)NCCCn2cc(C)cn2)cc1
",2.03672,0.596408182492,2.3021237636491687
"C[C@H]([NH2+]Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1
",2.4306,0.87228237076,3.0151468015334686
"Cc1csc(CCCCNC(=O)N(C)[C@@H](C)c2ccccc2F)n1
",4.315919999999998,0.725533243072,2.795962740581018
"CC[C@H]1CN(C(=O)c2c(F)cccc2OC)CCC(=O)N1Cc1ccccc1
",3.4876,0.775408184944,2.66230496806498
"CCc1nc(-c2ccc(C(=O)N(C)[C@@H](CC)CSC)cc2)n[nH]1
",3.2477,0.831690301467,3.0977079881239615
"C[C@H]1CN(C(C)(C)CNC(=O)c2ccccc2Cn2cncn2)C[C@H](C)O1
",1.944,0.844987615564,3.304820776065247
"CCn1nc(C)c(NC(=O)NC(c2ccccc2)c2ccccc2)c1C
",4.4309400000000005,0.685623065953,2.046700383434553
"C[C@@H]1OCC[C@H]1C(=O)NCCCNC(=O)c1ccc(O)cc1
",1.0533,0.6949912949220001,2.9660165585107574
"CC(C)(C)C1C[NH+]([C@H]2CCCCC[C@H]2[NH3+])C1
",0.4904,0.6225564635149999,5.144301697446755
"C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C)CC1
",2.5347,0.857312198127,2.4551304747024045
"Cc1nc2cc(NC(=O)C=C3CCSCC3)ccc2n1C
",3.27362,0.851538162676,2.8559928512014
"Cc1nccn1-c1ccc(CNC(=O)Nc2cnc(-c3ccccc3)s2)cn1
",4.0209199999999985,0.519672438214,2.5280460062011247
"CCCc1cc([O-])n2nc(CNc3ccc(C)c(Cl)c3)nc2n1
",2.72432,0.7740543598109999,2.9558278203111112
"O=C(Nc1ccc(F)cc1F)c1csc(C#CCCO)c1
",3.0125,0.8473700771580001,2.5135562671075284
"N#Cc1ccccc1S(=O)(=O)[N-]c1ccccc1-n1cccn1
",3.13808,0.7274055443549999,3.129215297449358
"[NH3+][C@H]1CCC(=C2CCOCC2)C1
",0.8878,0.543932145393,4.507206390568954
"CO[C@@]1(C)C[C@@H](NC(=O)CCCc2nc(C(C)(C)C)no2)C1(C)C
",3.0096,0.854084099597,3.7709266566787814
"Cc1c(C(=O)Nc2cccc3ncccc23)cccc1[N+](=O)[O-]
",3.70372,0.5737761271140001,1.8849918439797515
"O=C([O-])c1sc2ccccc2c1CSC[C@H](O)CO
",0.8512,0.839014672933,3.3914028127022213
"COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)c(OC)c1
",2.6595,0.8495696880679999,2.730000869793461
"C#CCNc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1
",1.5762,0.825580370139,2.693959756999055
"CN(C)C(=O)C1CCN(c2cccc[nH+]2)CC1
",0.8053,0.771342766873,3.4191810049174785
"O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1cccc(C(F)(F)F)c1F
",4.6954,0.730516762407,3.136950214371089
"CS(=O)(=O)c1ccccc1NC(=O)N1CCOC[C@@H]1C1CC1
",1.7328,0.925642791173,2.826552531510908
"Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1
",5.20602,0.6450267090690001,1.956418928484334
"O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCCc1c[nH]c2ccccc12
",1.7778,0.640876756533,3.05733645753704
"CCn1c(CNC(=O)CN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)nc2ccccc21
",2.4837,0.786499808447,3.9377866653602895
"C[C@H]1C(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(=O)N1c1ccc(F)cc1
",2.025,0.750748414091,2.6071202806586946
"CCn1nc(C)c(CNC(=O)Nc2cccc(Cl)c2-n2cccn2)c1C
",3.68064,0.697236320468,2.4730653166501733
"CCn1cnnc1-c1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1
",4.1093,0.626398539786,2.697641519552008
"Cc1cc(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)on1
",2.07622,0.943070757999,2.1267011103107123
"Cc1cccc(CN(Cc2ccccc2)C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)n1
",5.12772,0.464334099453,2.4233007315744253
"Fc1ccccc1COC1CCN(CC(F)(F)F)CC1
",3.369,0.7735947166509999,2.1681534327540763
"Cc1ccc(OCC(=O)Nc2ccc(I)cc2)cc1
",3.61712,0.817409710683,1.5851591999347736
"CCN(CC)C(=O)[C@@H]1CC(=O)N(C)c2ccccc21
",2.0051,0.837993899868,2.736476570656894
"Cc1cccc(OC[C@@H](C)NC(=O)CNC(=O)c2ccoc2C)c1
",2.20994,0.817765116557,2.5677491929346346
"CN(CC(F)(F)F)C(=O)CSc1nnc(-c2ccccc2)c2ccccc12
",4.4096,0.578858803536,2.3540743424048234
"C[C@H]1CN(c2ccc(NC(=O)N3CC[C@@H](C)[C@H](O)C3)cc2F)C[C@@H](C)O1
",2.6739,0.8423890079170001,3.5045552646981473
"CCN(CC)C(=O)c1cn(C[C@H]2CCCN(C(=O)/C=C\c3cccc(F)c3)C2)nn1
",2.8512,0.649925702918,3.0321647959652416
"CCn1cc(C(=O)C(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2)cn1
",3.3263,0.548731563882,2.377900518051039
"CCC[C@H](Cc1ccccc1)NC(=O)Nc1cccnc1-n1cncn1
",3.1952,0.67504051885,2.7332777020834254
"CCOc1cc(/C=C(\C#N)C(=O)c2c[nH]c3cc(Cl)ccc23)ccc1OC
",5.01848,0.354594700011,2.3507676622428804
"Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2)C1
",0.08872000000000001,0.664833968687,2.7561177161737387
"Nc1ccc2c(NCCS(=O)(=O)c3ccccc3)ncnc2n1
",1.4928,0.7363139634970001,2.3712936191276803
"O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1N2
",5.6507,0.361879313033,3.5536409183592235
"CC1CCC(NC(=O)Cc2csc(-c3ccccn3)n2)CC1
",3.4425,0.920286746279,2.2216178283406034
"CCOc1ccc(N(C(=O)c2ccc(C)c(C)c2)[C@H]2C=CS(=O)(=O)C2)cc1
",3.65964,0.766898484797,2.8753311866035336
"COc1ccc(C)cc1NC(=O)Cc1ccc(NC(C)=O)cc1
",3.14322,0.878892772474,1.6433681383584506
"COC(=O)Nc1cccc(NC(=O)Nc2cccc(C)c2Cl)c1
",4.47072,0.7412522018809999,1.922796503743065
"CCN(CC)c1ccc(CNC(=O)N[C@H](C)c2cnn(C)c2)cc1F
",2.9658,0.801584209364,2.8535028020792783
"COc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC
",3.3152,0.790496943846,1.7165781381123075
"COc1ccccc1[C@@H]1CN(C(=O)Cn2cc(C)cn2)[C@@H]2C3CC[NH+](CC3)[C@H]12
",0.87182,0.8684741570379999,5.185019184489289
"O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCO2
",3.6838,0.875090630846,1.86138808452546
"O=C([O-])c1cn(C2C[NH+](Cc3cc(F)ccc3F)C2)nn1
",-1.4404,0.7929165870880001,3.9683831429785887
"CC(C)C[C@@H](C)[NH2+]CC(=O)NCCC#N
",0.01428,0.6004556384,4.107284266646351
"CC(C)c1cc(N2CC[C@H](NS(C)(=O)=O)C2)nc(C(C)C)[nH+]1
",1.2704,0.893692378945,4.044430600205203
"O=c1oc(-c2ccccc2)nnc1-c1ccccc1
",2.7638,0.6974223255230001,1.8372580094585835
"CC(C)c1cc(CNC(=O)C(=O)Nc2ccc3nc(C4CC4)oc3c2)on1
",3.0715,0.661791957262,2.60732778370037
"C[C@@H]1CCCC[NH+]1C[C@@H]1CCCN(C(=O)c2cccc3c2OCC(=O)N3)C1
",1.327,0.85078348323,4.3823510385879825
"COC(=O)COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1
",1.868,0.465500357338,2.170483158675591
"Cc1ccc(NC(=O)c2ccn(COc3ccc(F)c(Cl)c3)n2)nc1
",3.66782,0.7331115706739999,2.296952211257901
"CCN1C[C@H](C(=O)NCCCSc2ccc(Cl)cc2)CC1=O
",2.8068,0.609142584852,2.5905366018033855
"C[C@@H](OC(=O)C1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1
",2.236,0.8152996373170001,2.3009440458162693
"O=C(NC[C@@H]1C[C@@]12CCc1ccccc12)c1cccnc1SC(F)F
",4.0302,0.7893585171680001,3.8525914290155354
"C[C@@](NC(=O)[C@H]1COc2ccccc21)(C(=O)[O-])C(F)(F)F
",0.3497,0.893284548295,3.8238606874066474
"C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cccc1C(=O)[O-]
",0.6411,0.8182035448880001,3.5943588465091385
"CS(=O)(=O)c1cccc(NCC[C@@H]2CCCO2)c1[N+](=O)[O-]
",1.9793,0.639913459621,2.9515631369748707
"Cc1cc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)c2ccccc2n1
",3.98482,0.65205431047,2.8612175915680518
"CCCNC(=O)c1oc2ccccc2c1COc1ccccc1
",4.1516,0.715165626029,1.8920506799772792
"Cn1nccc1CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O
",2.6941,0.859393865538,2.9456142724646206
"C[NH+](C)C(C)(C)COc1cccc(C[NH3+])n1
",-0.8746,0.716730056241,4.28073917302275
"O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1ccccc1CN1CCOCC1
",4.0762,0.480442189906,2.3554197571141025
"Nc1ncc(CN(Cc2ccccn2)Cc2ccco2)cn1
",2.2492,0.7526137954369999,2.373895664879065
"O=c1c2ccccc2ncn1CC(O)Cn1cnc2ccccc2c1=O
",1.1675,0.605300432591,2.2157710279251983
"O=C(c1ccc(CSc2ncn[nH]2)o1)N(Cc1ccsc1)C1CC1
",3.5563,0.636568058341,2.7576255512427665
"CCc1ccc([C@@H]([NH3+])[C@@H](C)Oc2cc(C)cc(C)c2)cc1
",3.61634,0.8714410565719999,3.3207849863835337
"C[C@@H]([NH2+][C@H](CO)c1ccccc1F)c1ccsc1
",2.2452,0.8574042285619999,4.016595081848099
"Cn1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2OC(F)(F)F)c1=O
",3.0261,0.910104724866,3.08416561562126
"O=C1CC[NH2+][C@H](c2ccccc2)C1
",0.654,0.6816381336470001,3.945875209592153
"CC(C)C[C@H](NC(=O)N1CCC[C@H]1C[NH+]1CCC[C@@H]1CO)c1ccccc1
",1.9874,0.687201060431,4.445053859949633
"Cc1nc(Cl)ccc1COC(=O)[C@H]1CCO[C@H]1C
",2.51162,0.624052538108,3.4118251632960632
"CO[C@H](CNCc1cccc(C#N)c1)c1ccc(F)cc1
",3.17468,0.873130552641,2.5394097682746057
"CN(Cc1cccs1)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1
",3.0652,0.8435586016150001,3.1083219350943967
"Clc1ccc(CN2CCC[C@@H]([NH+]3CCCC3)C2)o1
",1.5761,0.907552211701,4.433640993282826
"FC(F)(F)c1ccnc(N2CCN(c3ncccc3Cl)CC2)c1
",3.4754,0.817908103048,2.208738352855489
"CCN(c1ccccc1)S(=O)(=O)c1ccc(NNC(C)(C)C)nc1
",3.0118,0.7767929569600001,2.4268481886054034
"CC[C@H](NC(=O)CNC(=O)C(C)(C)C)c1cc(F)ccc1F
",2.6944,0.874225488643,2.67365056603715
"CC(C)=CCn1c(C(=O)NCC(C)C)cc2scc(Br)c21
",4.8173,0.7207855659710001,2.805937547557676
"C[C@@H](CNC(=O)Nc1cc(C#N)ccc1Cl)c1ccsc1
",4.19838,0.85166500684,2.7704885427204977
"O=C(OCc1ccccc1)[C@H]1CCCN1CC[NH+]1CCCCC1
",1.263,0.811708670956,3.691202119911292
"c1ccc2c3c([nH]c2c1)CC[C@H](N[C@@H]1CC[NH+](C2CCCC2)C1)C3
",2.2146,0.7968171862829999,4.49832933044412
"Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1
",3.86884,0.835068571189,2.0011067310687918
"CCS(=O)(=O)c1ccc(N2CCC(N[C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
",2.5098,0.667497341738,2.8317817363922178
"COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21
",0.7596,0.74086588059,2.2405222251876307
"Cc1ccsc1CN(C)C(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1
",4.30762,0.761970222615,2.6366287142291736
"O=C(N1CCc2ccc([N+](=O)[O-])cc21)C1(c2ccc(Cl)cc2)CCOCC1
",3.8857,0.573003428884,2.5240692185812783
"C[C@@H]1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)[C@@H]1C
",1.8218,0.801055457793,4.788445065370691
"O=C(C[C@H]1C=CCC1)N[C@@H](CN1CCCC1=O)c1ccccc1
",2.8226,0.815711690897,3.108431659531713
"CC(C)[C@H](NC(=O)[C@H](C)Oc1cccc(F)c1)C(=O)N1CCOCC1
",1.5926,0.85179889387,2.8016238096011925
"CNC(=O)NC(=O)CNc1ccc(OCC(C)C)c(Cl)c1
",2.2423,0.754081072043,2.110037142699376
"CCN(C(=O)NCc1ccc(OCc2ccccn2)cc1)C1CCCCC1
",4.5248,0.748142506577,2.1277022033180604
"Cc1cc2ccc3ccccc3c2cc1C[NH+](C)C
",2.94592,0.660870522553,2.9042745845501585
"Ic1ncn(C2CCCC2)n1
",1.9978,0.7290780981839999,3.0672570670664605
"Cc1ccc(S(=O)(=O)N(C)c2cccc(C)c2C)cc1C(=O)[O-]
",1.80046,0.861227238328,2.5147526355211216
"Cc1ccc(NC(=O)C(=O)N[C@H](C)c2cccc(OC(C)C)c2)cc1
",3.59812,0.7968874070759999,2.3445141733167367
"COc1ncccc1-c1cc(=O)[nH]c(NC2CC[NH+](Cc3ccccc3)CC2)n1
",1.4999,0.597842944435,3.5559910753673787
"C[C@@H]1Oc2ccccc2N(CCC(=O)OCc2cn3cc(Cl)cc(Cl)c3n2)C1=O
",3.8885,0.5515793104919999,3.0835197748045613
"C[C@H]1CN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c2ccccc21
",2.083,0.912666131141,3.2204307024313508
"CC[C@](O)(C(=O)[O-])[C@@H](C)c1ccc2c(c1)OCCO2
",0.4523,0.872717805019,3.656677189704405
"CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)Nc1ccc2c(c1)OCCO2
",1.8717,0.593951696021,2.4197479343716277
"COc1cc(C)ccc1NC(=O)Cc1ccc(C)cc1
",3.49324,0.901693703418,1.5330624986881407
"COc1ccccc1[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)/C=C/c1ccccc1
",3.5768,0.762775922076,2.8075513973514266
"C[C@H](NC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1)c1ccncc1
",3.4926,0.7787107592620001,2.4801282201394788
"CN(C)C(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1Cl
",2.6011,0.8469080452619999,2.1492004107760536
"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",3.4204,0.5394329172810001,1.9882795272436853
"C=CCN(CC(=O)[O-])C(=O)N(C)[C@H]1CCC[NH+](C)C1
",-2.0468,0.620639170432,5.213491947796991
"O=C(CCc1nc2ncccc2[nH]1)NC[C@@H](c1ccco1)N1CCOCC1
",1.6732,0.663075613297,3.0012646096804576
"COc1cc(NC(=O)c2ccc(-n3cnc(NC(C)=O)c3)cc2)cc(OC)c1
",3.1002,0.676623021124,2.219353016911933
"COCC[NH2+]C[C@@H](c1ccccc1)c1ccccc1C
",2.33672,0.7687389334479999,3.2574042774513794
"C[C@H](C(=O)Nc1ccn(-c2ncccc2Cl)n1)C1CC1
",2.9053,0.933787790122,2.947125184992116
"CC[C@H]1C[NH2+]CC[C@@H]1c1cccc2cccnc12
",2.3117,0.860049950641,4.112194347621172
"CC[NH+](CC)C(C)(C)[C@H](N)Cc1ccc(C(C)(C)C)cc1
",2.5572,0.827202538977,3.701210747295584
"C[NH+]1CCN(C(=O)CC[C@@H]2CCC[NH+](Cc3ccc(Cl)c(F)c3)C2)CC1
",0.4111,0.7737532173739999,5.0289312683478515
"C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NCCCC(N)=O
",2.8557,0.590057970122,2.5848470714390017
"C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)c1ccccc1
",4.3777,0.701497035295,2.2542497325269477
"O=C(NN=C1CCCCC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",3.7336,0.604229912937,2.4031020347592498
"CC(C)OCCS(=O)(=O)NCc1ccccc1N
",1.1132,0.7381067254189999,2.286112129288618
"COCc1cccc(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)c1
",2.3223,0.87610892972,2.397444493549329
"Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccc(O)c(O)c1)SCC(=O)N2
",3.97632,0.4064381057980001,3.383313682894709
"O=C(C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1)N1CCCCCC1
",2.6167,0.7291064443999999,2.1784454101979414
"[NH3+]CCN1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1
",0.5651,0.900683737752,2.5300476557411216
"CC[C@](C)([C@@H](O)Cc1nc(C(C)(C)C)cs1)[NH+](C)C
",1.6572,0.870411861787,4.551563459478586
"Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(F)c(F)c1
",3.78484,0.733282352492,1.9928124188630283
"CCN(CC)c1ccc2[nH]c(C)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1
",3.66622,0.787872081056,5.283063377587167
"Cc1nc(CC(C)C)sc1C(=O)NC[C@](C)(O)c1ccsc1
",3.34902,0.833115629146,3.238564889644577
"Cc1cccc(OCCN2C(=O)CCNC2=O)c1C
",1.62414,0.904458073336,2.2017755037567373
"CC(=O)c1ccc(OC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1
",4.3351,0.268447119572,2.173419317125622
"Cc1ccc(-n2nc(C)c(S(=O)(=O)[N-]c3cc(Cl)ccc3C)c2C)cc1
",5.15348,0.595997622438,3.0021263475351656
"Cc1ccc(OCCn2c3ccccc3n3c(=O)c(-c4ccccc4)nnc23)cc1
",4.09862,0.431948367022,2.25172980196896
"O=C(Cn1ncc(Cl)c(Cl)c1=O)NCCOc1ccc(Cl)cc1
",2.3987,0.786063012421,2.1036099652815263
"CC[NH+]1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)CC1
",-2.0976,0.678737948608,4.168306713026484
"COc1ccc([C@H]2CC(=O)C3=C(C)Nc4ccccc4N[C@H]3C2)c(OC)c1OC
",4.3391,0.770464290528,3.4499967901574564
"CCOC(=O)c1ncsc1-c1ccc(F)cc1
",3.1259,0.776267276461,2.1230800433790176
"CCOc1ccc2ccccc2c1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1
",4.9260199999999985,0.6455966075990001,2.123732576757556
"Cc1cc(S(=O)(=O)N(C)C)cc(NCc2nnnn2-c2ccccc2)c1C
",2.14154,0.700169387925,2.3417364233764832
"Cc1cccc(C(C)C)c1NC(=O)C12CC3CC(CC(C3)C1)C2
",5.27332,0.7800144206119999,3.4378348085633523
"CCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br
",1.6467,0.751646698953,2.011453700007765
"COc1ccc(C)cc1[C@@H](C)NC(=O)Nc1ccc(C)s1
",4.25624,0.850651629216,2.646069237770627
"c1ccc(-n2ccc(CNCCc3cn4c([nH+]3)CCCC4)n2)cc1
",2.1565,0.7095163880419999,3.3394347270669416
"C[NH+]1CCC(N2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)CC1
",0.4802,0.8704671588740001,3.690141346453405
"Cc1cc(F)ccc1CCNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
",2.60466,0.613298217164,2.2975213719232475
"CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2-n2cccn2)c1
",3.46082,0.634630700045,2.103047240559299
"C[C@H](N1CCN(C(=O)NCCc2nnc3n2CCC3)CC1)C(F)(F)F
",1.0448,0.8834961378499999,3.1898679334696274
"CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)s1
",5.57644,0.395483403355,2.495000203934397
"C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N[C@H]1CCCc2ccccc21
",3.3104,0.7683354072949999,2.9956659915408523
"COC(=O)N1CCC[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1
",2.48248,0.8581804014419999,3.3231771657285547
"COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(SC)cc4)ccc(=O)n2C3)cc1
",4.5053,0.5295950567319999,3.836543678542694
"COc1ccc(C(=O)NCc2csc(=O)[nH]2)cc1-c1ccccn1
",2.437,0.7462696029029999,2.435071599976641
"COc1cc([C@H](C)[NH2+][C@@H](C)Cn2cc(Br)cn2)ccc1F
",2.5064,0.8624179626,3.9820749068079357
"Cc1noc2ncnc(NCc3nnc4n3CCC4)c12
",1.07602,0.771201019345,2.7624315711411107
"C[C@@H]1[C@@H]([NH3+])CCN(C[C@@H]2CCOC2)[C@@H]1C
",0.3637,0.735474655274,4.622135542390053
"COc1cccc(C(=O)NNC(=O)c2c[nH]c3ccccc23)c1F
",2.3904,0.646283103332,2.0833081433565326
"CCN1C[C@@H](CN(C)C(=O)c2cnc3ccccc3n2)Oc2ccccc21
",2.9893,0.706856758966,2.858023707313592
"COc1ccccc1OCCSc1nnc2nc(C)cc(C)n12
",2.92084,0.5070079600330001,2.268443968778028
"CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CC2)c1
",1.1785,0.7089324387289999,2.396229366033639
"C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1ccc(C(F)(F)F)cc1
",2.4784,0.934033253039,2.672570104768436
"CCc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)cc1
",4.081,0.481139714692,2.100114598148661
"Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCCO)[C@@H]3c1ccc(Br)cc1
",4.09994,0.635999683185,2.8943804380672287
"C[C@@](O)(CNC(=O)CCc1nncn1-c1ccccc1)c1ccc(F)cc1
",2.3629,0.671508919824,2.8292584033867514
"O=C1/C(=C/c2ccc(-c3ccccc3F)s2)SC(=S)N1c1cccnc1
",5.355,0.424944769188,2.497102720232892
"COc1ccccc1COC1CC[NH2+]CC1
",0.9376,0.834647614965,3.2421275260848286
"C[NH2+]CC(=O)N1CC[C@@H](c2nc(C)cc(Nc3ncccc3C)n2)C1
",0.7411399999999999,0.8517319285089999,3.6487878932281785
"NC(=O)c1c(F)cc(Br)cc1NCCOc1ncccc1Cl
",3.2264,0.7333707256290001,2.4689329410455207
"Cc1c(C)c(C)c2c(C[C@@H](C)[NH3+])c[nH]c2c1C
",2.57448,0.7958278468269999,3.821877345067607
"CC1(C)COCCN1[C@H]1CC[C@](NC2CC2)(C(N)=O)C1
",0.6258,0.807407743505,3.9130050851431384
"C=CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)N2CCCCCC2)CC1
",-0.3043,0.615585205653,3.47426337052117
"COc1ccccc1[C@@H]1CCCN1C(=O)Nc1cnn(C[C@H]2CCCO2)c1
",3.4397,0.8570539786750001,3.0543250117030265
"C/C([O-])=C1\C(=O)C[C@H](c2ccccc2)S\C1=N/c1ccc(Cl)cc1
",4.4516,0.564161731906,3.422464155452364
"O=C(CN1CCN2C(=O)NC[C@H]2C1)c1cccc(Cl)c1
",1.2321,0.863283431403,2.806290931088125
"C[C@@H](CNC(=O)c1cccc(NC(=O)C2CC2)c1)Oc1ccc(F)cc1
",3.3715,0.7839126272820001,2.321853740572692
"CCn1ccnc(Nc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1=O
",0.8391,0.862526178486,3.412529730455901
"Cc1noc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)n1
",1.95022,0.807012155367,3.6023690376601305
"Cc1cc2c(cc1C)O[C@@H](C(=O)NCCC[NH+]1CCC[C@H](C)C1)C2
",1.42804,0.810000278163,4.457393696959957
"NNC(=O)c1ccc(C[NH+]2CCC(C(F)(F)F)CC2)nc1
",0.0423,0.431116097878,3.830086326002462
"C[S@@](=O)c1ccc(NC(=O)C(=O)N2CCC[C@H](CCO)C2)cc1F
",1.1226,0.802104351153,3.3462475482871743
"CO[C@@H]1O[C@H]2CO[C@@](C)(c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H]1O
",1.6858,0.521966293685,4.451056349088248
"Cc1[nH]c(=O)nc(SCC(=O)Nc2ccccc2C(C)C)c1C#N
",2.8042,0.63879243098,2.4284090277662407
"COc1cccc(C(=O)NNC(=O)c2cnccn2)c1
",0.56,0.8116447433600001,1.9153004107760532
"CC(C)[C@@H]([NH2+]Cc1ccc(Cn2cncn2)cc1)c1ccccc1Cl
",3.4405,0.690551783212,3.4309619994036935
"COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c(OC)c1
",3.6599,0.612760340545,2.9916215981035403
"C=CCn1c(/C=C/c2ccccc2OC)nc2ccccc21
",4.4013,0.6233599757230001,2.1977332129559883
"COC(=O)C1=C(N)OC2=CC(C)=NC(=O)[C@@H]2[C@@H]1c1ccccc1F
",1.784,0.840844442772,3.814079716119342
"CC(C)(O)CCc1cccc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)c1
",2.5002,0.596042823702,2.4331611266731863
"COc1ccc(N2C(=O)/C(=C/c3ccccc3)C([O-])=NC2=S)cc1
",2.1691,0.638011969933,2.5658588220895666
"C[C@H](NC(=O)N1CCOCC1)c1ccccc1OCc1ccccc1
",3.3684,0.89049553706,2.3338662143668127
"CC1CCC(NC(=O)[C@@H](C)SCc2nc(N)nc(N(C)C)n2)CC1
",1.8364,0.8113480434110001,3.073051958825461
"COc1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)c(C)cc2c1
",4.89946,0.624565624715,2.140514842466823
"C=CCNc1ccccc1C(=O)NCC(F)(F)F
",2.5766,0.795016421302,2.1564132281897153
"Cc1ccc2c(c1)N[C@@H](C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)NS2(=O)=O
",2.33554,0.758640614629,3.189945770218362
"CC(C)c1c(C(=O)N2CCN(c3ncccn3)CC2)cnn1-c1cccc(Cl)c1
",3.4015,0.645869525929,2.3574056073414287
"CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)sc2c1
",2.401,0.6090155720679999,3.930096944403049
"CC(C)(C)OC(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)[O-]
",1.3045,0.72668021662,3.6958958093451346
"O=S(=O)(c1cccc2cccnc12)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
",2.9136,0.5106683487899999,3.05392671784602
"CCCc1cc([C@H]2CCC[NH2+]2)no1
",1.0254,0.766816254251,4.6401322946123935
"COc1c(F)cc(NC(=O)N[C@H](CCO)CSC)cc1F
",2.2089,0.7222722224220001,2.9967183512705557
"CN(C)c1ccc(C(=O)N2CCC(c3noc(-c4ccncc4)n3)CC2)cc1
",3.2174,0.684246475661,2.2967596814147995
"CC(=O)c1ccc(S(C)(=O)=O)c(NCCc2cccs2)c1
",3.0088,0.8213762634530001,2.1724367238804447
"NC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)sc2c1CCCC2
",3.9056,0.500770800417,2.387693168315753
"CC[C@H](C)n1ncc2[nH]c(-c3cnn(C)c3)nc21
",2.1309,0.770075462553,3.3379637457800517
"CC[C@H](C)NC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1
",4.2743,0.728827473041,2.4915666113831936
"CC(C)Cc1ncc(C[NH+]2C[C@H]3CCC[C@H]3C2)s1
",2.1564,0.8858187185690001,4.897938135877968
"C[C@H](NC1CC[NH+]([C@H](C)c2ccncc2)CC1)c1ccc(F)cc1Cl
",3.3332,0.8383724319920001,4.145632345095092
"CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1
",-0.26508000000000004,0.7497694873209999,3.327959181257857
"CCc1ccc(NC(=O)Cn2c(-c3nc(CC)no3)cccc2=O)cc1
",2.6618,0.733682466394,2.3134877015218738
"CC(=O)Nc1nnc(-c2cccc(SC(C)C)c2)o1
",3.1955,0.8562495306029999,2.3578739072400485
"COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]1CC2
",4.4196,0.3997028353,3.45380401180058
"C=C(C)CCC[C@H]([NH2+]CC)C1CC1
",2.0947,0.583057634592,4.492596007741372
"O=C(NCc1cccnc1-n1ccnc1)N[C@@H](c1ccccc1)C1CC1
",3.2178,0.708032658066,2.8043066494518456
"N#CC1(NC(=O)c2c(Cl)cccc2Cl)CCCC1
",3.5595800000000004,0.880087425989,2.3377800413765306
"Cc1ccc(F)cc1NC(=O)c1ccncc1
",2.78142,0.856347122104,1.6215752356867092
"COc1cc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1OC(F)F
",2.1596,0.674968306201,2.8489169605456515
"CC(=O)N(c1ccccc1)c1nc(CSc2ccccc2C)cs1
",5.42842,0.555293380528,2.2218869845920253
"C[C@H](O)[C@H]1CCCC[NH+]1Cc1ccc(O)c(Cl)c1
",1.3638,0.785140869235,4.658049260138323
"CNC(=O)c1cccc2c1N[C@H](c1ccc(O)cc1)[C@H]1CC=C[C@H]21
",3.5783,0.723091201803,3.3766590127183687
"CCn1c(=O)n(CC(=O)OCC(C)C)c2ccccc21
",2.0221,0.788914334297,2.071449781405424
"O=C(NC1CCN(C(=O)c2ccncc2Cl)CC1)Oc1ccccc1
",3.1282,0.901389737404,2.0972070054074106
"CCOCc1ccccc1NC(=O)CC1CCC1
",3.3518,0.821169308485,1.8829493626434992
"CC(C)(C)n1ncc2c1N=C(O)C[C@H]2c1cccc(OC(F)F)c1
",4.3631,0.868062162693,3.5366127979862987
"CC(C)(C)OC(=O)N1[C@@H](C(=O)NC[C@@H]2CCC[C@@H]2O)C[C@@H]2CCCC[C@H]21
",2.8318,0.799393379566,3.7386235284563987
"COc1cc(C(=O)N(C)[C@@H](C)Cc2ccccc2OC)ccc1C
",3.71542,0.7887329793699999,2.4149673434408463
"COc1ccc(C(=O)NCCn2nc(-n3nc(C)cc3C)ccc2=O)c(OC)c1
",1.49304,0.654715736747,2.34182047707678
"CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
",2.9701,0.804077575561,2.7039339363134847
"COCc1ccc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cc1
",2.7137,0.626134407797,1.794246281849574
"COc1ccc2c(c1)CCC[C@@H]2CC(=O)N1CCNC(=O)CC1
",1.8537,0.931803459881,2.7869841026344506
"C[C@H]([NH2+][C@H](C)c1ccc(-n2ccnn2)cc1)c1ccc(F)cn1
",2.187,0.787795632622,3.997365006781478
"CCCC[C@@H](NC(N)=O)C(=O)N(C)[C@@H](C)c1cccnc1
",1.8281,0.808666813198,3.0011175844569653
"CN[C@@H](c1cc(C)cc(C)c1)[C@@H]1CN(C)CC[NH+]1C
",0.39264,0.839570586889,4.579273428558501
"CCOc1ccccc1NC(=O)[C@@H](C)Oc1cccc2ccccc12
",4.6445,0.681826339746,2.1852773840190767
"CC(C)n1nccc1NC(=O)NCCc1nnc2ccccn12
",1.8709,0.757119841879,2.4995824303164915
"C=CC[n+]1c(N)n(N)c2ccccc21
",0.4108,0.416943627044,3.138369343088588
"c1cc(C2CC[NH+](Cc3ccsc3)CC2)n[nH]1
",1.4337,0.8549287883390001,4.535884681388066
"COc1ccc(/C=C/C=O)cc1OC
",1.9159,0.542910834071,1.9768794022601843
"CCN(C(=O)[C@@H](C)N1CCCc2ccccc21)[C@@H]1CCS(=O)(=O)C1
",1.8633,0.8370782344840001,3.2123003507086327
"C[NH+]1CCCCC[C@H]1C(=O)NCc1noc(Cc2ccccc2)n1
",0.7339,0.8628470098000001,3.9288615742611985
"C[C@@H]1C[C@H](NC(=O)CCOC2CCOCC2)c2ccccc21
",2.9368,0.901340496373,3.2153662483370584
"O=C(Nc1cc2c(cc1Br)OCCO2)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",4.3646,0.680072050454,2.6319296235805267
"Cc1cc2ccccc2n1CCC(=O)N[C@@H](C)c1n[nH]c(=O)[nH]1
",1.6286200000000002,0.6734855822820001,3.0669645006979263
"C#CCOc1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cc1
",2.8053,0.485707002751,2.243069221008712
"COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1ccco1
",5.22498,0.252947295119,2.246155332467392
"O=C(C[NH+](Cc1cccs1)C1CC1)N1CCNC1=O
",-0.1528,0.812935214138,4.222557142649004
"CC(C)(C)[C@@H]([NH2+]Cc1noc(C2CC2)n1)c1ccccc1
",2.7978,0.913486470974,3.680248907779169
"COc1cc(CNC(=O)C[C@@H]2C(=O)NCC[NH+]2C)cc(OC)c1OC
",-1.2682,0.601146809934,3.907500063781793
"COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCc3ccco3)CS[C@H]21
",2.1830000000000003,0.8667307490680001,3.3158570479736285
"CCC[C@](C)(CO)NC(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1
",-0.2334,0.565800809083,3.9919281532498463
"CN(CCOCC1CC1)Cc1cccnc1C#N
",1.81168,0.692184536911,2.4802099961276607
"CCOC[C@@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
",3.82998,0.8211433428820001,2.8346945239447034
"Cc1cccc(N[C@H]2CCCS[C@H]2C)c1C
",3.99944,0.801953349199,3.241045597267864
"C[C@H]([NH2+]CCCN(C)C(=O)C1CCC1)c1nc2c(s1)CCCC2
",2.2949,0.778190837265,3.8788220154908264
"O=C(Cc1cccc2cccnc12)Nc1cnc(-c2ccccc2)s1
",4.5395,0.564743382026,2.249077223702629
"CCOc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12
",4.4289999999999985,0.391355717122,2.8155887315645263
"CSc1ccccc1-c1cc(N)n([C@H]2CCS(=O)(=O)C2)[nH+]1
",1.6329,0.8778913102200001,4.044968334115543
"Cc1ccncc1[C@H](O)C1(N2CCOCC2)CCCC1
",2.06842,0.921791709854,3.481076956496473
"CC[C@@](C)(NC(=O)NCCc1ncn[nH]1)C(=O)[O-]
",-1.435,0.6071189972909999,3.5572984027197516
"Fc1ccc([C@H](N[C@@H]2CC[NH+]3CCC[C@@H]3C2)C(F)(F)F)cc1
",2.2284,0.8196015814030001,4.842302668401393
"CC(C)c1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)cc1
",5.2568,0.600342253838,2.8226493404496877
"O=C(C[S@@](=O)CCN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1
",1.8091,0.7874012769069999,2.7234908322481406
"O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1-c1ccccc1
",3.7755,0.518890746625,1.890641541761468
"COC[C@@H]1CN(c2cc(C(=O)NC3CC3)c3ccccc3n2)CCO1
",1.9786,0.905696976378,2.733996614788309
"COCC(=O)Oc1ccc(Oc2ccccc2)cc1
",3.0307,0.6037779564469999,1.6547750973706723
"CC(C)c1nc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)c[nH]1
",-0.0268,0.8475052128659999,5.826255584455671
"CCc1ccc(O)c(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1
",3.654,0.776146405217,2.1900484252917938
"CC(C)[C@H]([NH2+]Cc1ccncc1)C(=O)[O-]
",-1.0805,0.7037244667479999,4.332601292912768
"Cc1ccc(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
",4.20062,0.632014776517,1.7232674931112155
"Cc1nc(-c2c[nH]c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cs1
",3.01642,0.746144093857,2.946863896137097
"CNc1ccc(C[NH+]2C[C@H](C)[C@@H](C)C2)cn1
",0.794,0.8015238786509999,4.662584058806327
"Cc1sc2ncnc(SCCC(=O)O[C@@H](C)[C@@H]3CCCO3)c2c1C
",3.90104,0.424439167763,3.528073772063397
"COc1cc(-n2c([S-])nnc2-c2ccccc2)c(OC)cc1Cl
",3.5107,0.661095273304,2.610477051080343
"CCN(CC(C)(C)O)C(=O)C(=O)Nc1ccc(OC)cc1
",1.2531,0.8106269784469999,2.2663515874651363
"Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)O[C@@H](C)C(=O)N1CCNC1=O
",2.7810200000000003,0.712989069528,2.8909845800790634
"CCCCc1c(C)nn(-c2nc(C)c(C(=O)N3CCCC3)s2)c1C
",3.83266,0.8007293865009999,2.377023389523888
"O=C(NCc1cccc(Cl)c1)Nc1cnn(C[C@@H]2CCCO2)c1
",3.0372,0.872860667702,2.625138595902378
"O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)Nc1nncs1
",2.1926,0.6716535368500001,2.445692432833443
"CN[C@H](c1cccc(F)c1)C1([NH+]2CCCC2)CCCC1
",2.0777,0.8649318645890001,4.3681427389898415
"C#Cc1cccc(N(CC)C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1
",3.2778,0.778940068747,2.8983658455575405
"O=C(Cn1nnc(-c2cccc(F)c2)n1)NC(c1ccccc1)c1ccccc1
",3.385,0.539747263631,2.108655871747469
"CCNC(=O)c1ccc(C)c(NC(=O)N[C@H](C)C(C)(C)c2ccccc2)c1
",4.23252,0.686176831447,2.615334646062994
"CC[C@H](C)C[NH2+][C@H](CC)c1noc(C)n1
",1.43862,0.783839857148,4.7098799968210106
"NC(=O)c1c(NC(=O)C(=O)NCc2ccccc2)sc2c1CCC2
",1.5906,0.7413582970010001,2.088113573220788
"Cc1cccc(NC[C@@H]2CN3CCC[C@@H]3CO2)[nH+]1
",1.0842200000000002,0.881424940926,4.372569964457166
"CCOC(=O)[C@H]1CCC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)C1
",1.7480000000000002,0.838121583804,4.014301029588482
"COc1ccc(N)c(SCc2cc(C(=O)NN)co2)c1
",1.7662,0.25695693666200004,2.596761125061766
"C[C@H](C[NH2+][C@@H]1CCOC1)N1CCc2ccccc21
",0.7899,0.8660905512999999,4.130194347621172
"C#CCN1CCN([C@@H](C(=O)NC2CC2)c2ccccc2)CC1
",1.2571,0.840944574992,2.6732154390951277
"O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCc3ccccc3C2)=N1
",3.7202,0.627923832797,2.9601415786489618
"CN(/C=C/c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)c1ccccc1
",1.0993,0.630286042073,2.8144271178869857
"Cc1ncc(/C=C/c2nc(-c3cnccn3)no2)s1
",2.46192,0.727393753701,2.986318174293748
"CN(CCOc1ccc(C#N)cc1)Cc1ccc(Cl)nc1
",3.11748,0.759280382042,2.1012828512014003
"Cc1c(NCc2ccccn2)cccc1C(=O)N1CCOC[C@@H]1CC(=O)[O-]
",0.98312,0.8285665805,3.123345316473664
"O=S(=O)(/N=c1/[nH]c(C2CC2)cs1)c1ccc(F)c(F)c1
",2.5214,0.944153557406,3.0368992918949336
"CS(=O)(=O)c1cccc(S(=O)(=O)NCCC[N+]2=CCCC2)c1
",0.6356,0.591084417532,2.9396976320921784
"O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cncc(Br)c1
",4.5021,0.63831382479,2.248240270053365
"CCSCc1cc(F)cc(/C=C/C(=O)[O-])c1
",1.8419,0.740962609311,2.9811093145091707
"CCCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1
",2.1464,0.91276167164,2.060184999742516
"C[C@@H](C(=O)Nc1ccccc1C[NH+]1CCCC1)n1c(=O)oc2ccccc21
",1.9729,0.729375593994,3.7225083226982085
"CC(C)S(=O)(=O)N1CCC(Oc2cnccn2)CC1
",1.058,0.837980019465,2.5641006126101487
"CNC(=O)NCC(=O)Nc1ncc(Cc2cccc(F)c2)s1
",1.7405,0.7898852172059999,2.231895317484524
"O[C@H](COc1cc(Cl)ccc1Cl)CSc1nc(-c2ccncc2)n[nH]1
",3.7055,0.5752464966849999,3.027288922480616
"COc1cc(NC(=O)[C@H](C)Sc2nccn2-c2cccc(F)c2)cc(OC)c1
",4.1479,0.579576360834,2.653068356575204
"CCNC(=O)N(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(Cl)o2)=NO1
",3.9359,0.775402506836,3.259667089437542
"CC(C)[NH+](Cc1cnc2ncccn12)C[C@H]1C[C@@H]1C
",1.1786,0.88564083106,4.808846377090376
"COc1cc([C@@H]2CC(=O)N(c3cccc(F)c3)c3c2sc(=O)n3C)cc(OC)c1OC
",3.812,0.580262482478,3.0744352181711303
"CCCn1ccc2ccc(NC(=O)N(C)CCCOC)cc21
",3.5515,0.776143235053,2.2585268311321656
"COC1CC[NH+](CC(=O)N2CCCc3ccccc32)CC1
",0.6595,0.902785125439,3.4726257137486893
"Fc1cc(Br)cc(C[NH+]2CCCC2)c1
",1.7669,0.8312520375779999,4.114173662615214
"C[C@@H](O)[C@H]1CCC[NH+](Cc2cc([O-])n3nccc3n2)C1
",-1.0214,0.7902834837330001,5.355841775286836
"CCC1=NN(C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1
",2.6885,0.850501154495,2.9879359770658147
"C[C@@H](Sc1ccc(F)c(F)c1)C(=O)NC1CC1
",2.724,0.8361638203890001,2.4351599537632596
"CC(=O)Nc1ccc(NC(=O)Cn2cc[nH+]c2)c(C(F)(F)F)c1
",1.9181,0.905219483693,3.141029882863944
"COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N/NC(=O)CC#N)cc3[C@@H]3C=CC[C@@H]32)cc1
",4.05358,0.311763373668,3.6509989915888386
"C[C@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
",-1.2801,0.595486961622,4.320617090227849
"O=C(NCCCc1ccccn1)[C@@H]1CCOc2ccccc2C1
",2.7718,0.859080770295,2.535978816743871
"COc1cc(C)c([S@@](=O)Cc2csc([C@@H](C)OC)n2)cc1OC
",3.48392,0.744096647776,3.5578966751131462
"CCCOc1ccc(N2C(=O)C[C@@H](NC[C@H]3CCCO3)C2=O)cc1
",1.8759,0.777193379506,2.9359665814279445
"O=C1NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
",-3.3779,0.423936040142,4.844700511265593
"Cn1cc(/C=N/NC(=O)CNc2cccc3ccccc23)c2ccccc21
",3.8937,0.407131562509,2.1598971400269207
"Cc1cc([C@H]2CCC[NH+]2C[C@H](O)COc2ccc(F)cc2)no1
",1.2818200000000002,0.851134815256,4.407625635092272
"Cc1ccc[nH+]c1NCCNC(=O)C[C@@H]1C(=O)NCC[NH+]1C1CCCC1
",-0.94678,0.495834002129,5.172637380613963
"Cc1noc(COC(=O)c2sc(-c3nc[nH]n3)nc2C)n1
",1.28504,0.72393617871,3.135782081970632
"CCc1ccc(OCC(=O)NNC(=O)c2cccc(C)c2)cc1
",2.39742,0.833437888734,1.7138406013762015
"Cc1cc2ncc([C@H](C)NC3CC[NH+](Cc4ccccn4)CC3)c(C)n2n1
",1.6392400000000005,0.727800362166,4.1060325830532385
"CCn1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cn1
",4.432,0.567796153467,2.0473231012978217
"Cc1cccc(C(N)=O)c1NCCCc1ccccc1
",3.13862,0.780085828056,1.7813619492375918
"C[C@@H](CC1CCCCC1)C(=O)N1CCC(NC(=O)c2ccsc2)CC1
",4.0754,0.826297699666,2.8530985378652325
"N#CCSc1ccccc1C(=O)NCc1ccccn1
",2.62728,0.853893759916,2.097778394860933
"CCS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
",2.9344,0.889478220377,1.8736785617620269
"CCc1nc2c(s1)[C@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)CCC2
",2.5875,0.8378792377050001,4.583211174629021
"CS[C@H]1CCC[C@@H]1NC(=O)NCC[C@H](O)C(C)C
",1.9767,0.697556076081,3.6827747860409934
"Cl[C@@H](Cc1ccc2ccccc2n1)c1ccoc1
",4.3504,0.6247909986519999,2.847888017956265
"Cc1cc(NC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)no1
",3.19062,0.8675526276279999,1.945347972571371
"CCCS(=O)(=O)/N=C(\[O-])c1cnn2cc(Br)cnc12
",0.3385,0.600344344831,3.52439835180854
"C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2
",3.9783,0.837425002431,2.4165980921039485
"CC(C)(CNC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1ccncc1
",3.3156,0.786865094631,2.4263477400598
"Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccco2)n1C
",4.62622,0.59979662698,2.7826487250650733
"C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1)c1cccnc1
",3.5717,0.881196588705,3.3790701398412537
"COc1ccc2[nH]cc(CC(=O)Oc3cccc(NC(=O)C4CC4)c3)c2c1
",3.6731,0.502537694142,2.105127760039819
"Cc1ccc(N2C(=O)c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3C2=O)cc1
",4.28662,0.654712982307,2.334073058106624
"CC1(C)CC(=O)C2=C(C1)C1=Nc3ccccc3C1=C2
",3.8554,0.664427576,3.0550899691655427
"COc1cccc(NC(=O)CSc2nccn(-c3ccc(C)c(C)c3)c2=O)c1
",3.58874,0.6299026919990001,2.163910563163149
"[NH3+]CC1CCC(C(=O)NCc2cc3c(s2)CCC3)CC1
",1.9013,0.880396791912,2.9389608882296336
"C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)[NH+](C)C
",2.1139,0.53014208961,3.3439745343634777
"[NH3+][C@@]1(CO)CCC[C@H]1CCOc1cccc2cccnc12
",1.7768,0.886735384033,3.7139527473958394
"CN(CCS(C)(=O)=O)C(=O)[C@H]1CCC[NH2+]C1
",-1.5372,0.6955334863060001,4.261875875426904
"COC(=O)c1ccc(CN2CCN(CCn3cc[nH+]c3C)CC2)cc1
",1.21502,0.74914236933,2.8463781592535664
"N#Cc1ccc(OCCn2ccnc2)cc1
",1.83378,0.783380933796,2.0356325997345834
"C[C@H](C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O)N1C(=O)c2ccccc2C1=O
",2.2549,0.804447083701,2.997750492440584
"COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccccc2)cc1
",1.3758,0.879660958959,1.8117808603393415
"COc1ccccc1CN1CCN(C(=O)c2ccccc2C(C)=O)CC1
",2.8558,0.770951291085,1.8499484083825788
"O=C(Nc1ccc(OCC(F)(F)F)cc1)c1cnn(-c2ccccc2F)c1C(F)(F)F
",5.2236,0.525640916925,2.3437449705707234
"O=c1n(CCNc2ccccc2-n2cccn2)nc2ccccn12
",1.7938,0.6129284329460001,2.4152596728957607
"CNc1nnc(SCC(=O)NC2CCCCC2)s1
",2.1208,0.814748751378,2.236073118299608
"O=C(Cn1ncn2nccc2c1=O)N1CCC[C@@H](n2cncn2)C1
",-0.6538,0.659751088636,3.3483815891950908
"Cc1cc(NC(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)ccc1C(N)=O
",3.48582,0.7344656936689999,3.0588256550422366
"N#CC1=C(N)Oc2n[nH]c(-c3ccc(OCc4ccccc4)cc3)c2[C@H]1c1cccnc1
",4.26888,0.477701629094,2.9417083485035107
"COC[C@@](C)(CCO)[NH2+]Cc1nnsc1Cl
",0.0424,0.75163246865,4.627203644169789
"C[C@@H](CCCO)NC(=O)C1CCCCCCC1
",2.6241,0.774642860842,2.361194652759915
"Cc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)Nc1ccc2c(c1)OCO2
",2.85962,0.66063008325,2.2093551902886013
"CCN(CC(=O)N(C)C)C(=O)c1ccnc(N2CCCC[C@@H]2C)c1
",2.0107,0.831714038186,2.816096714070216
"Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC[C@H]([NH+]2CCCCCC2)C1
",2.54842,0.896118556075,4.332205533968996
"O=c1[nH]c(CC[NH+]2CCN(Cc3cn4ccccc4[nH+]3)CC2)nc2ccccc12
",-0.0669,0.5164026282299999,4.269715547639294
"N#C[C@]1(NC2CC2)CC[C@H](Oc2ccc(F)cc2F)C1
",2.91048,0.912901527785,3.4818070381900914
"O=C(C1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccco4)n3)cc2)CC1)N1CCCC1
",3.0197,0.574058935538,2.3618471021974248
"Cc1nc(-c2cc(C(=O)O[C@H](C)c3nccs3)co2)cs1
",4.08602,0.6522887653989999,3.3372597682746044
"CCOC(=O)[C@]1(C(F)(F)F)N=C(N(C)C)Oc2c1c(C)nn2-c1ccccc1
",2.81142,0.741816447285,3.657910008294573
"CCCNC(=O)/C(C#N)=C\c1cccc(F)c1
",2.25888,0.640502956298,2.088640067928937
"CCn1c(-c2ccccc2)c(-c2csc(CN3CCN(C(C)=O)CC3)n2)c2ccccc21
",5.1158,0.412257781808,2.4074366803611973
"Cc1scc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CC[C@H](C)C4)c1C
",4.3076300000000005,0.5987412394030001,3.523719098844558
"Cc1cc(C[C@H](C)N[C@@H](C)c2ccccc2F)n[nH]1
",3.13902,0.8560748041230001,3.1018728578968813
"Cc1ccc(OC[C@@H](O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C)c1
",1.36634,0.8370406883329999,2.9134859461025275
"CC(C)COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br
",4.6444,0.547178368473,1.8938488879061008
"O=C(O/N=C1/CCS(=O)(=O)c2sccc21)c1ccc(F)cc1
",2.6257,0.620717874527,2.814954622695442
"Cc1cc2nc(NC3=[NH+][C@H](CC(=O)[O-])C(=O)N3)nc(C)c2cc1C
",-1.95804,0.639365161835,4.249761049734552
"COc1cccc(C[NH2+]Cc2cc(C#N)cs2)c1
",1.89198,0.8966741859280001,3.3074512248084837
"CC(=O)c1c(C)nc(C)nc1SCc1nc2ccc(F)cc2o1
",3.86864,0.397377903729,2.573072465281527
"Cc1ccc(C)c([C@](C)([NH3+])Cc2ccc(O)cc2)c1
",2.7088400000000004,0.8672103440369999,3.0510265706568944
"[NH3+]C[C@@H]1CC[C@H](C(=O)Nc2cccnc2)O1
",-0.1904,0.7679115686110001,3.677261517000305
"Cc1ccc(CN(C(=O)C[NH+]2CCNC(=O)C2)C2CC2)cc1
",-0.49928,0.8008757982879999,3.8328894554014017
"CCN(C(C)=O)c1nc(C[NH2+]Cc2cscc2C)cs1
",2.14942,0.891695487554,3.794500410776053
"O=C(OCCOc1ccccc1F)c1cnc([C@H]2CCCO2)s1
",3.3695,0.585983850627,2.905494279025225
"Cc1cc(C(=O)N(C)CCCS(C)(=O)=O)c2cnn(C)c2n1
",0.78342,0.824668584585,2.5081536049051394
"COc1ccc(OC)c([C@H](O)CNC(=O)Nc2ccc(C(C)=O)cc2)c1
",2.7615,0.6577740748309999,2.3960421757676347
"Cc1cc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc(C)c1Cl
",5.3536800000000015,0.7307462272600002,2.1107477134204835
"CC[C@H](NC(=O)C(=O)c1cnn(-c2ccccc2)c1)c1nc(C)cs1
",3.0874200000000003,0.53833104284,2.97732743819026
"Cc1cccc(Nc2nc3nccc(-c4ccccc4)c3c(=O)[nH]2)c1
",4.03712,0.573826783878,2.2626345870723217
"CCOC[C@@H](O)CNc1nc2ccccc2c(=O)[nH]1
",0.7324,0.7271800741760001,2.8276032964951585
"Cc1ccc([C@@H](O)C(C)(C)Cc2ccccc2)cc1
",4.29732,0.8267381622650001,2.394774946229072
"COC[C@H](C)NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
",-1.31518,0.651148280232,3.0401630140962155
"CCNC(=O)c1sc2cccc(F)c2c1COC
",2.9365,0.916264937012,2.2539415798380684
"CC1(C)C[C@@H]([NH2+]CCOc2ccc(Cl)cn2)C(C)(C)O1
",2.0233,0.8505175052230001,4.171892432744364
"O[C@@H]1CCCN(c2nccn3nc(-c4ccc5c(c4)OCO5)cc23)C1
",2.0861,0.774571103114,3.0068813341230287
"[NH3+][C@@H](Cc1ccn(C2CCCC2)n1)c1cc(F)cc(Br)c1
",3.4255,0.880997421223,3.5519951528899902
"COc1cccc(CNC(=O)C[S@@](=O)Cc2ccccc2F)c1
",2.3994,0.845519008202,2.5505988202245544
"C[C@@H]([NH2+]C[C@]1(C)CCCO1)c1ccc(Cl)cc1Cl
",3.1869,0.891535230917,4.178032547911447
"Cc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1
",3.07934,0.7133434944850001,2.3185823398555723
"c1cnc(N2CCC[C@@H](C[NH2+]Cc3cccs3)C2)nc1
",1.5181,0.916145844,3.6646696355415647
"CCCCCNC(=O)N(Cc1ccccc1)C1CC1
",3.5508,0.729247752393,1.812605353780928
"Cc1ccc2c(=O)c(C(=O)OCC(=O)N(C)Cc3ccc(Cl)s3)cn(C)c2n1
",2.77222,0.590358852924,2.5569655866207044
"COc1ccc2c(c1OC)C(=O)O[C@@H]2NC(N)=O
",0.5411,0.7796057345399999,2.9604867857652764
"O=C(NCC1(CN2CCOCC2)CCCCC1)c1scnc1C1CC1
",3.033,0.834661506777,2.8758428062504033
"C=CCc1ccc(OCC(=O)n2nc(C)c(Cl)c2C)c(OC)c1
",3.60964,0.737978365016,2.432601311435372
"Fc1ccc(N/C([S-])=[NH+]\Cc2cccs2)cc1
",1.4828,0.504796129133,3.3325174452628485
"CCn1cc(Cl)cc1C(=O)N1CC[C@H]([NH3+])[C@@H](C)C1
",1.2539,0.87430562327,3.9217453265613686
"CC1=C[C@@H]([C@H]2NN[C@H](S)N2/N=C/c2cc([N+](=O)[O-])ccc2Cl)N=N1
",2.2696,0.327947066458,4.845571896460194
"C=CCSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(CCCC1=O)N2
",3.88662,0.6464124523529999,3.4806523840190766
"Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1
",4.40002,0.406716566014,2.7434116155996566
"Cc1nc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)nn1-c1ccc(F)cc1
",2.65722,0.652572924356,2.8108812775468195
"C[C@@H]1CC[C@@H](C)N(C(=O)/C=C/c2ccc(F)cc2[N+](=O)[O-])C1
",3.3941,0.478623425219,3.153207402183212
"CNC(=O)[C@H](CC(C)C)NC(=O)c1cnn(-c2ccccc2F)c1C
",2.2103200000000003,0.84426901623,2.6335622256480367
"CC[C@H](c1ncc(Cl)cc1F)[C@H](C)[NH3+]
",1.9981,0.8310865310050001,4.053490888484851
"CC[C@H](CCO)NC(=O)[C@@H](C)NC(=O)c1cccc(C)c1
",1.39052,0.7179142030140001,2.7071588800035222
"CCC[NH2+][C@H](Cc1ccccn1)[C@@H]1CSCCO1
",1.0981,0.8496947107800001,4.5072460167068025
"CCc1nn(C)c(OC)c1CNC(=O)N[C@H](C)c1cc2ccccc2o1
",3.2977,0.697692742671,3.028386933407255
"CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCCc1cccs1
",1.4055,0.706150975569,2.9445649913049734
"Cc1cccc(CCC(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)c1
",3.60922,0.8230959983600001,2.7789117101805907
"CC(C)COC(=O)N1CCC[C@@H]1[C@@H]1CCCC1=O
",2.6126,0.774105711648,3.1120171632960627
"Cc1snc(SCC(=O)c2ccc(Cl)cc2Cl)c1C#N
",4.605,0.574513691927,2.6056067044823483
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2)nc1
",1.7475,0.817901329418,2.8587960001974064
"CC(=O)N[C@H]1CCCN(C(=O)Cn2ccc3c([N+](=O)[O-])cccc32)C1
",1.6766,0.679275612825,2.8157626587443527
"c1nc(N2CCOCC2)ncc1CNC[C@H]1CC[NH+](C2CC2)C1
",-0.53,0.768197461348,4.2947357184227775
"Cc1nnc(C[NH+]2CC[C@@H](COCc3ccccc3)C2)o1
",0.99962,0.873581984287,4.162194886272298
"COc1ccc([C@H]2CC[NH+](Cc3ccc([S@](C)=O)cc3)C2)cc1
",2.005,0.913627134875,4.244872488239123
"O=C(Nc1cccc2c1CCCC2)N[C@H]1CC[NH+]2CCCC[C@H]12
",1.8966,0.771653206116,4.376455190830652
"C[C@H](NC(=O)Cn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1
",2.93649,0.711865845574,2.413515286674082
"CC(C)(C)c1n[nH]c([C@H]2CN(C(=O)c3ccsc3)CCO2)n1
",2.3774,0.922574334433,3.3755353611085974
"CN(C)NC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2
",1.1157,0.5376820452859999,4.418494855367548
"COc1cccc(OC)c1OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1
",1.0043,0.7968500362190001,4.26261995327409
"N#Cc1csc(C[NH2+][C@H](c2ccccc2)c2ccco2)c1
",3.06578,0.7769261084,3.739530810458228
"Cn1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1=O
",2.3083,0.678547312298,2.1516411912823727
"Cc1ccccc1-c1c(C#N)c(N)n(N)c(=O)c1C#N
",0.86308,0.7519286534790001,2.6420414364170792
"C[C@@H]([NH2+]C1CCCCC1)C(=O)N1CCOCC1
",0.1298,0.783292696857,3.744196654329774
"O=C(COc1ccc(Br)cc1)N[C@H](C[NH+]1CCCC1)c1ccccc1
",2.3641,0.745011333399,3.4842236432393108
"O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1
",2.8191,0.843471338725,2.7942753146179147
"C[C@H](Sc1ccccc1)C(=O)NC(=O)Nc1ccccc1F
",3.6546,0.82352589515,2.257563400810829
"CCCn1cc(NC(=O)c2sc3ccccc3c2Cl)cn1
",4.4135,0.740648451889,2.171829005047554
"Cc1cccc2c(C(F)(F)F)cc(C(=O)[O-])nc12
",1.92552,0.7854241738959999,2.7852231182996072
"Cc1ccc2ncc(CN3CCN(CC(=O)N4CCc5ccccc54)CC3)n2c1
",2.3496200000000003,0.6878547299079999,2.4594929758198685
"Cc1ccc([C@@H]2CN([C@@H](C)C(=O)Nc3ccccc3F)CCO2)c(C)c1
",3.84304,0.876404709463,2.855629835829978
"Fc1ccc(Nc2nc(Cl)ncc2Cl)c(Cl)c1
",4.3195,0.8029133945199999,2.211691131758725
"CCOc1ccccc1C[NH+](CC)CC1CC[NH2+]CC1
",0.4635,0.7612868281730001,4.735357062597269
"COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)cc1
",2.0495400000000004,0.6740285596760001,2.2894355885497824
"C[C@@H]1CC(Nc2ccc(N3CCCC3=O)c(F)c2)C[C@@H](C)O1
",3.3204,0.914532845767,3.1476624642179525
"O=C([O-])c1csc(CN[C@H]2CCSc3ccc(F)cc32)c1
",2.5774,0.937647129531,3.4787905375053736
"CC[NH2+][C@@H](c1cc(F)ccc1Br)[C@H](C)c1ccccn1
",3.4113,0.871578226996,3.883530939288992
"Cc1ccc(CN(C)C(=O)CN2C(=O)C[C@@H](C)C2=O)o1
",0.94142,0.779827938469,2.891662456054385
"CC(C)[C@@H](CNC(=O)c1ccccc1O)N1CC[NH+](C)CC1
",-0.0231,0.7373145359540001,3.736274347399936
"COc1ccc(C2(C(=O)NC[C@@H](c3ccc(C)cc3)[NH+](C)C)CCOCC2)cc1
",2.05382,0.7554190002969999,3.474367992440584
"CC[C@H]1CCC[C@@H]([NH2+][C@@H]2CCCc3cccnc32)C1
",2.9912,0.879167198204,4.369730909539059
"C[C@H](Cc1ccco1)NC(=O)N(Cc1cccs1)C[C@H]1CCCO1
",3.6629,0.808366479136,3.1770767390963632
"Cc1ccc(C(C)(C)/C([O-])=N/S(=O)(=O)c2ccc(C)cc2F)cc1
",2.86784,0.625255494704,2.7412734289900182
"Cc1cccc(OC[C@@H](C)NC(=O)c2ccccc2Cn2cncn2)c1
",2.83212,0.706423985286,2.607230406536866
"Clc1nc(Cl)c2ccsc2n1
",2.9981,0.482552284267,2.567853934312117
"C[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)c2cc(Cl)ccc2O1
",1.8614,0.809777615634,2.8984912452561784
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2sc3ncn(C)c(=O)c3c2C)C1
",0.69022,0.86530737097,3.9060994575976737
"Cc1ccccc1-c1nnc2sc(-c3ccc([N+](=O)[O-])cc3)nn12
",3.73642,0.407695954374,2.236058222050218
"C/C=C(/C)C(=O)NCc1cccc([N+](=O)[O-])c1
",2.1772,0.494260776692,2.178187986522831
"COc1ccc(-n2nnnc2SCC(=O)N[C@@H](C)c2ccccc2Cl)cc1
",3.2938,0.598888221856,2.502980081708428
"C=CCOc1ccc(/C=C2\SC(=O)N(CN3CCCCC3)C2=O)cc1
",3.7311,0.556414506593,2.3297070054074123
"CCN(CC)C(=O)Nc1cc(Cl)ccc1Cl
",3.8671,0.8514233957520001,1.8251431086220329
"O=C(Nc1c(F)cccc1N1CCCC1)c1ccc(-n2cccc2)nc1
",3.8639,0.752322150362,2.282132121042608
"Cc1noc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
",3.62152,0.90366571407,2.1787872033406033
"Cc1cc(CSc2ccc(N)cc2Cl)c2ccccc2n1
",5.07112,0.519625071941,2.1410720819706306
"Cc1noc(Cl)c1CCC(=O)Oc1cccc(NC(=O)c2cnn(C)c2)c1
",3.16042,0.506831447222,2.4952595650768874
"O=C(NNc1cccc(C(F)(F)F)n1)c1cc(F)ccc1O
",2.702,0.598577370385,2.3452848956482963
"COc1ccccc1S[C@H](C(=O)N1CCC[C@@H](C)C1)C(C)C
",4.0704,0.7374530483480001,3.0326370238729985
"CC(C)(C)[C@H](O)CN1CC[NH+](Cc2cccc(C#N)c2)CC1
",0.66578,0.874643445803,4.141971194814817
"C[NH2+][C@@H](CCC(F)(F)F)Cc1ccc(F)cc1Br
",3.035,0.7911169728749999,3.8130790738343503
"Nc1cccc(Cl)c1SCC(=O)NC[C@H]1CCCO1
",2.3095,0.647830674269,2.7034212452131072
"COc1ccc(CN(C)C(=O)NCCc2ccccc2Cl)cc1O
",3.4383,0.8226842205220001,2.0198318855055177
"Cc1ccc(C(=O)N(CCO)Cc2ccsc2)c(O)c1
",2.39682,0.889289354427,2.233423212973856
"Cc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1
",3.63002,0.8823752640360001,2.1249873799261003
"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+]C[C@H](O)C1CCCC1
",2.12202,0.877128241515,4.386979122918504
"COc1cc(C)c([C@H](C)NC(=O)NCc2ccc(C#N)cc2)cc1OC
",3.4443,0.815592236586,2.505544098844558
"CN(CCc1cccs1)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl
",4.2061,0.7762278973469999,2.970359203890164
"Cc1ccc(CNC(=O)c2ccc(=O)n(C)c2)c(N(C)C)c1
",1.68972,0.942012684128,2.2061356648790635
"O=C(NCC1CC[NH+](Cc2ccsc2)CC1)C(=O)Nc1ccccc1C(F)(F)F
",2.3167,0.643895395761,3.418413326774509
"Cc1c(Cl)c(C(=O)N[C@@H](C)[C@H]2CCCO2)nn1C
",1.6792200000000002,0.917410353971,3.245860868162625
"C[C@H]1CCCCN1C(=O)c1cc(=O)[nH]c2ccccc12
",2.5427,0.863858499859,2.4559540889828617
"Cc1noc(C)c1[C@@H]1CCCN1S(=O)(=O)c1ccc(CC(C)C)cc1
",4.01574,0.777140466614,2.793031230172925
"CC(C)(C)/C=C/C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
",3.5765,0.8509688283619999,2.3358642725214893
"CNC(=O)NC(=O)[C@@H](C)Oc1csc(C(=O)[O-])c1
",-0.6655,0.787761661848,3.4187838815266574
"COC(=O)c1cccc(NCc2ccc(C)c(F)c2)n1
",2.92782,0.863201143386,1.9938081030837456
"CC(C)c1ncc2c(n1)C[NH+](Cc1nc(-c3cccnc3)no1)CC2
",1.1862,0.7794432158419999,4.074940397717707
"COc1ccccc1S(=O)(=O)N[C@@H](C)[C@@H](C)c1ccccc1
",3.1657,0.877013661049,2.680847112145381
"C[C@@H](NC(=O)C[C@H]1CCc2ccccc21)c1noc(Cc2ccccc2)n1
",3.9577,0.696809092772,3.0583947293271745
"CN1C(=O)[C@](C)(C(=O)NC[C@H](O)c2ccccc2)Sc2ccccc21
",2.3636,0.8261020948639999,3.060334951502768
"CCCC[C@@]1(CC)CC(=O)NC(=O)[C@@H]1CC(C)C
",3.2818,0.725842425456,3.7645188940652936
"CC(=O)Nc1ccc(Cl)c(NC(=O)C(=O)N2CCCC2)c1
",1.8593,0.82381234742,1.9492224002730167
"CC(C)c1nc(N2CCC(C)(C)CC2)sc1C=O
",3.7054,0.760189440862,2.951962364767425
"COC(=O)[C@@H]1CCN(c2c([N+](=O)[O-])c(C)nn2C(C)C)C1
",1.67992,0.480635381993,3.0561826803625163
"CCOC(=O)C1=C(C)C(C(=O)CSc2nnnn2C)=N[C@@H]1C
",0.594,0.568375553753,3.4860118127215003
"CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c1CCCCC2
",4.2946,0.456038165741,2.911918236814873
"CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
",2.0953,0.626545002335,2.2385528093832328
"C[C@H]1CC[NH+](C2CCN(C(N)=O)CC2)[C@H](c2ccco2)C1
",1.1786,0.870163307264,4.744319762270887
"Cc1nc2ccc(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(F)cc1
",3.53962,0.566502942919,2.06216890669268
"Cc1nc2cc(NC(=O)CCCn3cnc4ccccc4c3=O)ccc2[nH]1
",3.00012,0.5655000227839999,2.214304660062874
"Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)[NH+](C)C)no1
",0.06262000000000001,0.693094818722,3.571116993790495
"c1cc(Cn2cnc3ccccc32)cc(NCc2cscn2)c1
",4.1532,0.5772398903379999,2.240200642539051
"CC(C)(C)C[C@@H]1CCC[NH+]1CCCSCC#N
",2.11678,0.7393075826540001,5.204378171845197
"Fc1cc([C@@H]2OCC[C@H]2C[NH2+]C2CC2)ccc1Cl
",2.2825,0.894195774799,4.260216801305112
"CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3F)CC2)c1
",3.6683,0.636024185133,2.4992273495026147
"Cc1ccc(C)c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)c1
",4.20024,0.785447313733,2.6157556373060977
"COc1ccc(-n2nc(C(=O)N(C)[C@@H]3CCC[C@H]3SC)cc2C)cc1
",3.54542,0.799703625783,3.3163404460082626
"Cc1ccccc1-c1noc([C@@H]2CCCN2C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)n1
",4.65682,0.397353017204,2.8279507298332103
"COc1cccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)N2CCNC(=O)C2)c1
",-2.073,0.596542384023,4.204426486643069
"Cc1cc([O-])nc(SCc2nnnn2-c2ccccc2)n1
",1.1266200000000002,0.533073018722,2.7776713631812235
"COc1ccccc1Oc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
",4.8078,0.6629033954469999,1.6453851817713527
"C[C@H]([NH2+]Cc1cccc2cccnc12)c1ccc(F)c(F)c1
",3.3376,0.7720480246160001,3.347459395139082
"C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",2.4361,0.620133571453,3.356025335534051
"Cc1ccc(N2C[C@@H](NC(=O)Nc3cc(C)ccn3)CC2=O)cc1
",2.62544,0.90835028938,2.5781053319229517
"C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H]1CCC[NH+](C)C1
",-0.4305,0.536448681815,4.142406435668448
"CCN(C)c1cccc(NC(=O)C(=O)NC[C@@H]2CCC[NH+](C(C)C)C2)c1
",0.9007,0.669841983575,4.03958968830627
"Cc1ccc(NC(=O)C(=O)NC[C@H]2Cc3ccccc32)c(Cl)n1
",2.43802,0.670709521462,2.7718518379760315
"CCC[C@@H]([NH2+]CC1(C)COC1)c1ccccc1
",2.1277,0.8044279429889999,3.836770614298377
"CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)cc1
",4.55822,0.345798768607,2.4341397462691687
"Cc1cccc([C@@H](c2sc3nc(C)nn3c2[O-])[NH+]2CCC(C)CC2)c1
",1.88544,0.7844706080920001,4.474180525947572
"CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCSC(C)(C)C1
",2.4851,0.8475841820829999,3.2239870746624235
"CCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
",5.5628,0.4243503146980001,2.9850165698728732
"CCCN1CCO[C@@H]([C@H](O)c2cnn(C)c2)C1
",0.5643,0.850142748681,3.4409142806831654
"COc1ccccc1N1CCN([C@@H](CNC(=O)C(C)(C)C)c2cccnc2)CC1
",3.1158,0.8025445686470001,2.682888067487488
"CC(C)(C)NNc1ncnc(NN)c1[N+](=O)[O-]
",0.3854,0.345277315597,2.8613188895328623
"C[NH2+]Cc1cn(C2CCN(C(=O)/C=C/c3cccc(C)c3)CC2)nn1
",1.15662,0.8411432424240001,3.121882005407413
"COc1nn(C)cc1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(C)C)C1
",3.043,0.84990261894,2.739974520907466
"CC(C)(C)C[NH+]1CC[C@H](C2CCN(C(=O)c3ccoc3)CC2)C1
",2.0827,0.930124905158,4.327154764715851
"CC(=O)NCc1ccc(/C([O-])=C(/C#N)C(=O)Nc2ccccc2)s1
",1.61788,0.49420905736,2.7327021495698123
"CN(C)C(=O)[C@@H](OC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1
",1.5543,0.608028441198,2.685988901852713
"Cc1ccc(C[C@H]2CCCN(C(=O)[C@H]3Cc4ccccc4O3)C2)cc1
",3.77982,0.828695765283,2.8184144908675144
"Cc1cc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
",3.96766,0.797327784521,1.986320562414141
"Cc1cc(N[C@H]2C[C@@H]2C)nc(-c2cccc([N+](=O)[O-])c2)n1
",3.18052,0.678553960917,3.0181940049511717
"C[NH+]1CCC(N2CCC[C@H](C(=O)NC3(c4ccccc4)CC3)C2)CC1
",1.181,0.872872609601,3.8010023840190783
"CCN1CCN(C(=O)CC2CC[NH+]([C@H](C)c3cccc(C)c3)CC2)CC1
",1.90512,0.876055212899,3.6862518951023535
"C[C@@H](CC[NH3+])NC(=O)c1cc(C(F)(F)F)ccc1F
",1.5948,0.815179622713,3.1569858605977217
"CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1
",3.1384,0.8572237678560001,2.1838770510803425
"COc1cccc(C[NH2+][C@@H](C)c2ccc(SC)cc2)c1
",3.2417,0.8126508038920001,3.3053621861488534
"Cc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1
",3.64312,0.621820155595,2.792877225902709
"Cc1nc(C2CCN(S(=O)(=O)N(C)C)CC2)nc2c1CC(=O)N2CCc1ccccc1
",1.90262,0.68481158263,2.7115084781382066
"Cc1csc([C@@H](C#N)C(=O)c2ccc(F)c(F)c2)n1
",3.2198,0.797445652977,2.8717348546805628
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccccc2O)NC(=O)N1C
",3.30942,0.779433632144,2.623813329613789
"CC[C@H](OC[C@H](O)C[NH+]1[C@@H](C)CCC[C@H]1C)c1ccccc1
",2.361,0.811439180093,4.638619877569074
"CCc1cccc(OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c1
",4.3986,0.642858381686,1.875860874079045
"CCn1cncc1CSc1cccc(N)c1
",2.7775,0.6482286131580001,2.4579156994286
"COc1ccc(C)cc1N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCC3
",3.32642,0.689669713411,2.359523416132964
"Cc1ccccc1CNC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1
",4.44692,0.571823151168,2.719436824965172
"C=CCn1cnn(C[NH+]2CCc3cc(OC)c(OC)cc3C2)c1=S
",1.21599,0.638003706588,4.22273315997725
"COc1ccc([C@@H]2N=N/C(=[NH+]\C(=O)Nc3ccc(C)c(C)c3)S2)cc1OC
",3.1869400000000003,0.833928756361,3.712306967980053
"Cc1ccccc1[C@@H]([NH2+]Cc1ccc(NC(=O)C(C)C)cc1)C1CC1
",3.80422,0.7687039591979999,3.2706562851179783
"O=C([C@@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCCC1
",4.9549,0.499178646611,2.6807573677135625
"COC(=O)N1CCC[NH+]([C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
",2.1734,0.859390698302,4.099899696167993
"CC[NH2+][C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@H](C)C2)CCCC1(C)C
",3.3583,0.824596476576,4.819841302915643
"CC[C@@H](C(=O)Nc1ccc(C)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
",2.72222,0.7586392933249999,2.6643474796200706
"COc1ccccc1N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
",3.2211,0.666901335752,2.079959681414799
"C/C=C(\C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC
",2.0791,0.61461269696,2.8831629222548507
"Cc1nc2ccccc2n1CCNC(=O)c1ccc(F)c(F)c1
",3.05292,0.794918099702,1.9335854534472061
"Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3cccc4ncccc34)c(C)c21
",4.76034,0.423386162698,2.725485255924436
"COc1ccccc1S(=O)(=O)N(C)c1c(C)noc1C
",2.12514,0.86708708016,2.331620923596565
"CCC1(CC)CC[NH+](C[C@H](N)c2cc(C)ccc2OC)C1
",2.09842,0.845821711252,4.325991882935257
"O=C(NCCOc1ccc(F)cc1)Nc1cc(F)ccc1F
",3.3044,0.818014124561,1.7714548708344005
"Cc1ccccc1CSCC(=O)Nc1ccc(C)c(C(=O)[O-])c1
",2.53884,0.8830111130339999,2.2992215037430643
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)/C=C2\CCCCC2(C)C)C1
",1.6948,0.763593364769,4.6715024278004815
"CC(C)c1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1C
",3.0328,0.722531301077,2.21746341991677
"C[C@H]1C[NH+]2CCC[C@@H]2CN1CCC[C@](C)([NH3+])C(=O)[O-]
",-2.7315,0.598294903674,6.10390060633297
"CC[C@H](OC1CCCC1)C(=O)Nc1ncn(Cc2ccccn2)n1
",2.3977,0.843556801499,3.0542991716126746
"O=C(NCc1ccc(N2CCOCC2)cc1)Nc1nnc(C(F)(F)F)s1
",2.7152,0.8394639729269999,2.3250660799002527
"CCOC(=O)c1nnc2ccccc2c1NC[C@@](C)(O)C(C)C
",2.6254,0.7942938002590001,3.114278008728357
"Cc1noc(COc2ccc(NCCN3CCCc4ccccc43)cc2)n1
",3.82172,0.666278432427,2.261547692607252
"CCC[C@@H]1C[C@]1(O)c1ccc2ccccc2n1
",3.2424,0.8588705888770001,3.3088756032891316
"Cc1nn(C)cc1-c1cncn1Cc1ccccc1C[NH+](C)C
",1.28482,0.780036475581,3.419437524453124
"C[C@H](OCC(F)(F)F)C(=O)N1CCc2c1cccc2[N+](=O)[O-]
",2.4513,0.63098471808,3.0793607175454887
"Cc1cccc(CNC(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1
",3.3562199999999995,0.6698702702730001,2.4309639074803004
"CNC(=O)c1cccc(NC[C@@H](O)C[NH+]2CCc3ccccc3C2)n1
",-0.1448,0.6082413032680001,4.103271050403867
"Cc1cc(OCC[C@H]2CCC[C@H]2[NH3+])ccc1C(C)C
",3.2979199999999995,0.8532006269600001,3.546802030610958
"O=C1N[C@@H]2CCCCC[C@@H]2C(=O)N1c1ccc(F)cc1
",2.8308,0.8512041891050001,2.892336318120688
"COC(=O)Nc1cc(NCCOc2ccc(F)cc2Cl)ccc1F
",4.2874,0.726957482028,2.041692275861431
"COC(=O)C[C@@H](NC(=O)[C@H]1CCN(c2ccc(F)c(F)c2)C1=O)C1CC1
",1.7756,0.619577999819,3.2565681281762595
"CCSC[C@H](C)N(C)C(=O)c1ccc(-n2ccnn2)cc1
",2.4809,0.821781844878,3.1312137056931184
"C=CCc1cc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc(OC)c1O
",2.33148,0.45127590143,3.0812844169861124
"CCn1nc(C(=O)N[C@@H](c2cccs2)C(C)C)c2ccccc2c1=O
",3.605,0.741162515517,2.688831010392704
"Cc1c(C(=O)N2CCN(CCOC(C)C)CC2)cnn1-c1ccccc1
",2.3635200000000003,0.7979579318760001,2.1349190944532648
"N#Cc1cc(N)ccc1NC(=O)[C@@H]1Cc2ccccc2S1
",2.79598,0.829803599443,2.8138013067361456
"CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1
",4.02772,0.780764143808,3.0732380926685376
"Cc1noc(/C=C\c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)c1NC(=O)C1CC1
",3.02952,0.678890317726,3.252870302896855
"CC[NH2+][C@H](C)c1ccn(Cc2ccc(Cl)c(Cl)c2)c1
",3.4875,0.853203966342,3.7042004904961257
"C=CCc1ccc(OCC(=O)Nc2ccc(Br)cc2Cl)c(OC)c1
",4.8571,0.634478126219,2.0320764320037963
"CCCn1nnc2cc(C(=O)Nc3cccc(SC)c3)ccc21
",3.8155,0.7019685875220001,2.10408382891789
"Cc1ccc2sc(N3CCN(C(=O)c4ccc(N5C(=O)CCC5=O)cc4)CC3)nc2c1C
",3.52894,0.560039452051,2.3983685048642394
"CCC[NH+]1CCC(N(C)C(=O)NC2[C@H](C)CCC[C@H]2C)CC1
",1.9098,0.822496360548,4.690400706092418
"COc1ccc(N2CCN(CC(=O)Nc3ccc(Br)c(C)c3)C2=O)cc1
",3.64682,0.78546402462,2.0802157908335244
"C[C@](O)(C(=O)[O-])c1ccc(O)cc1
",-0.6504,0.66210333969,3.1619636354078238
"Cc1ccc(NC(=O)C[C@H](C)[NH2+]CC2(C)CCC2)c(C)c1
",2.77414,0.826032112826,3.497638189327237
"CCCc1ccc([C@H](O)[C@@H]2CN(CC)CCO2)cc1
",2.3932,0.885513416017,2.9894527321107165
"CCCN(CCC)C(=O)Cn1c(CO)nc2cc(C)c(C)cc21
",2.7940400000000003,0.848783855198,2.3741859268199867
"CCn1cc(C(=O)N[C@@H](C)c2cc(C)cc(C)c2)cn1
",3.01084,0.918991412163,2.5881643208562513
"Cc1cccc(C[NH+]2CCC([NH2+]Cc3cccc4c3OCO4)CC2)c1
",1.03462,0.8653547275669999,4.06808013430554
"Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)n2)cc1
",3.97482,0.509416314422,2.8228836691689185
"C=CCN(CC=C)S(=O)(=O)c1cc(Br)c(C)cc1OC
",3.12882,0.692914625301,2.5931297286280124
"COc1cccc(C[NH+]2CCCC[C@H]2c2cc3[nH]c(C)c(C)c(=O)n3n2)c1
",1.95814,0.74506305613,4.533175571270044
"O=C(Cn1nnnc1C[NH+]1CCCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
",-0.2949,0.680260308266,3.3532278152704302
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)Cc2sc([S-])nc2C)C1
",2.3376200000000003,0.613500205974,3.784635151585501
"CN(C)C(=S)Oc1ccc(C=O)cc1
",1.7244,0.551958885469,2.295083824558535
"CC(C)(C)Oc1ccccc1C#N
",2.73558,0.653730347583,2.00756546429454
"COC(=O)[C@H]1CCN(C(=O)CC2=CCCCC2)c2ccccc21
",3.5704,0.6174684659049999,2.96914494179529
"Cc1nc2ccccc2n(CCC(=O)N2CCN(c3ccccc3)CC2)c1=O
",2.44382,0.701602763717,2.022651989107107
"Cn1/c(=N/NS(=O)(=O)c2ccccc2)sc2ccccc21
",2.0340000000000003,0.754485884354,2.173825158893708
"COc1ccc(-n2nc(C(=O)N3CCN(C(C)=O)CC3)cc2C)cc1
",1.4936200000000002,0.855809466301,2.0468264010118062
"Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(F)c1
",1.27252,0.677976111066,2.2996746765103198
"CCC[NH+]1CCC(NC(=O)NC2(CC(=O)[O-])CCC2)CC1
",-1.1944,0.60717016346,4.348216564729252
"O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCCN1C(=O)C1CCCCC1
",3.3821,0.8843835740289999,2.588361457294868
"C#CCSc1nnnn1-c1ccc(OC)cc1
",1.3962,0.608930017189,2.298715561432393
"Cc1ccc(-c2noc3c(N4CCc5ccccc54)nc(C)nc23)cc1
",4.59584,0.5093716564090001,2.4809282748887607
"CC(=O)N[C@@H](CC(=O)O[C@@H](C)c1nccs1)c1c(F)cccc1F
",3.293,0.794584395519,3.3604167790564037
"C=CCOc1ccc(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)cc1Cl
",2.6229,0.758494722549,4.2547120986856015
"COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)n2)cc1
",3.5649,0.8025628542450001,4.015379220573611
"CN(C)C(=O)c1ccc(CNC(=O)C(=O)Nc2cccc(F)c2)cc1
",1.7824,0.836890430292,1.8598993967117607
"COc1ccccc1NC(=O)Nc1cc(C(C)C)on1
",3.4506,0.876571473393,2.098428158028799
"Cc1ccc([C@H]2C[C@]2([NH3+])C(=O)[O-])cc1C
",-0.47866,0.7359493055859999,4.163120625338834
"COc1ccc(Cl)cc1C(=O)NC[C@H](OC)c1ccc(F)cc1
",3.6052,0.853553717679,2.4008916419701154
"C[NH2+]Cc1cn(CC2CCN(c3cc(OC)ncn3)CC2)nn1
",-0.3135,0.8137854292899999,3.3007583722849714
"COc1ccc(S(=O)(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1
",1.2268,0.883528957015,2.954059412375884
"O=C1/C(=N\NC(=S)NCc2ccccc2)[N-]c2ccccc21
",2.8659,0.670485986695,3.10770028026368
"COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@H](C)O)c4)c3N2)cc1OC
",4.8662,0.436615881007,3.797009181630424
"Cc1nc(COc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)cs1
",3.25852,0.532327663539,2.218238313893432
"CCc1ccccc1NC(=O)CCc1csc(NC(=O)c2ccco2)n1
",4.1221,0.6310485638800001,2.144406104848276
"CNc1snc(C)c1-c1nc(CSC)no1
",2.40622,0.906136251102,3.196668475348332
"Cc1cc(CN2CCO[C@H](c3cnn(C)c3)C2)c(C)n1-c1nccs1
",2.85764,0.715028903581,3.3290908455575403
"COc1ccc(OC(C)C)c(N[C@@H]2CCN(CC(F)(F)F)C2=O)c1
",3.0575,0.850150102963,2.9202998985780173
"CC[NH+]1CC[C@H](NCCCC(=O)N2CCc3ccccc32)[C@H](C)C1
",1.2587,0.779721355036,4.231909848838769
"CCCSc1nc2n(n1)[C@H](c1cccc(OC(C)C)c1)C(C(N)=O)=C(C)N2
",3.3416,0.694644353193,3.399092417372766
"O=C1OCC[C@H]1Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1
",4.0544,0.597210804736,2.6674847871036675
"COC(=O)c1cc(Cl)c2c(c1)C[C@@H](CNC(=O)c1cc3ccccc3s1)O2
",4.0748,0.644262889579,2.8370769848053317
"C[C@@H]1C[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC[C@@H]1N
",1.142,0.903477976934,4.414476685347808
"Cc1nc(-c2ccsc2)sc1C(=O)N1CCNC(=O)CC1
",2.14212,0.924933699509,2.5038551588937072
"CC(=O)Nc1ccc2sc(C(=O)[O-])cc2c1
",1.2232,0.859240582293,2.576927496327352
"CS(=O)(=O)[C@@H]1CCC[C@@H]([C@H]([NH3+])CC(F)(F)F)C1
",1.1527,0.849571690231,4.496274821581372
"O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)OCCO2
",3.3852,0.448882811477,2.3365715717139093
"O=C(c1cc2c(s1)CCCCC2)N1CCCS/C1=N\Cc1ccccc1
",5.1523,0.6589363333899999,2.647132186766358
"CCOc1cc(C[NH+]2CCC[C@@H](COC)C2)cc(Cl)c1OC
",2.1886,0.834959644768,4.175015814093882
"COc1cc([C@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc(OC)c1OC
",5.4927,0.5308657192740001,3.33345413580715
"Cc1nc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)sc1C
",3.66404,0.592967028409,2.342427663005859
"COc1ccc(/C=N/NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(OC)c1OC
",4.2526,0.314255358605,2.515580983618636
"C[NH+](C)CCNc1cc(-c2nccc3occc23)c2cc[nH]c2n1
",1.9275,0.5280168572689999,3.614346430363645
"C[C@H]1C[C@H](NC(=O)CCSc2ccc(C#N)cc2)CN1c1ccccc1
",3.82408,0.766279903868,3.0244989190755023
"O=C(Nc1cccc(OC2=NS(=O)(=O)c3ccccc32)c1)c1cccs1
",3.5283,0.7312111002959999,2.413507027925199
"COc1cccc(O[C@H](C)C(=O)NC2CCCC2)c1
",2.5213,0.886332443699,2.1916956041874656
"CC[C@H]1COCCN1Cc1c[nH]nc1-c1ccccc1F
",2.8266,0.934310775126,3.2020339549076446
"CC[NH2+][C@@]1(CO)CCC[C@@H]([NH+](CC(C)C)C(C)C)C1
",0.1927,0.623820669597,5.825472279933369
"O=C(Cn1cnc2sc3c(c2c1=O)CCC3)N1CCc2ccccc21
",2.536,0.711674549014,2.343057980117633
"Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2C=O)cc1
",1.57392,0.489471938008,3.099840006447823
"O=C(CSc1ccccc1F)N1CCC([C@H](O)c2ccccc2)CC1
",3.89,0.796729238603,2.5412793070960014
"CC(C)(C)CN1C(=O)C2(CC[NH2+]CC2)Nc2ccccc21
",1.5872,0.8315972786570001,3.9903886730985954
"CCC[C@@H](CC(=O)OC)NC(=O)Nc1ccc2nccnc2c1
",2.4831,0.797897229293,2.7062721930056166
"CCc1nn(C)c2c1nc(CCCl)n2CCC(C)C
",3.1596,0.7524904681229999,2.984195984944634
"COc1cccc([C@@H](CNC(=O)c2ccc(=O)n(C)n2)[NH+](C)C)c1
",-0.5955,0.772209533484,3.4957939168674184
"O=C1CS/C(=N/c2ccccc2)N1c1ccc(Cl)cc1
",4.1075,0.804635529824,2.1949974930041702
"Cc1ncn(C[C@@H](C)[NH2+]CCc2c[nH]c3cc(Cl)ccc23)c1C
",2.82924,0.711766136083,3.7734953882718902
"COC(=O)[C@@H](C)[C@H](C)Nc1ccccc1
",2.2961,0.7710791449600001,2.7208732425996214
"C[C@]1(CO)CCCN(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)C1
",1.9112,0.846704358378,3.899798406536865
"COc1cc(F)c(NC(=O)c2cccc(NC(=O)[C@@H]3C[C@H]3C)c2)cc1OC
",3.6897,0.788528806,2.6484204642149347
"C=C1C=C([O-])N2C(=NC(NCc3ccc(Cl)cc3)=[NH+][C@@H]2c2ccc(F)cc2)N1
",0.6943,0.7246348790520001,4.097938500197406
"Cc1ccc(C(=O)N(C)Cc2ccsc2)n1C
",2.66722,0.8163268769490001,2.4249660908421937
"CC(C)CCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
",3.4583,0.639872217911,2.827784493354647
"CC[C@@H](C(N)=O)N1CC[NH+]([C@H](C)COC)CC1
",-1.5143,0.6322234970939999,4.801052198743366
"O[C@@H](c1ccccn1)c1cccc(F)c1N1CCN(Cc2ccccc2)CC1
",3.6246,0.718182432807,2.6257214973831484
"C[C@@H]1[C@@H](C)S(=O)(=O)CCN1Cc1c[nH]nc1C(C)(C)C
",1.7146,0.909746588153,4.351409085670912
"N#Cc1c(N/C=C(/C=O)c2nc3ccccc3o2)sc2c1CCCC2
",4.29168,0.538215649981,2.8819901192114177
"Cc1ccc2[nH]c3c(SCC(=O)Nc4ccc(Br)cc4)ncnc3c2c1
",4.91282,0.3432553501,2.271962412540585
"Cc1nn(-c2ccc(F)c(F)c2)c2ncc3c(c12)C(=O)N(c1cccc2ccccc12)C3=O
",4.96092,0.348631345075,2.508433025758185
"CCN(Cc1ccccc1Cl)C(=O)CCl
",2.9273,0.7411651372660001,1.948829554075964
"COc1ccc(NC(=O)[C@@H]2CCCCC[C@H]2[NH3+])cc1Br
",2.587,0.8274055036319999,3.3184199502780034
"CC1(C)OC(C)(C)[C@H]([NH3+])[C@@H]1CN(Cc1cccs1)C1CC1
",2.5266,0.906315174267,4.200680337493401
"CCn1cc(NC(=O)c2cc(N3CCNC3=O)ccc2Cl)cn1
",2.3383,0.901973872012,2.34174663687916
"CSc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1
",3.4978,0.656898157368,3.1587030129757974
"Cc1cccc2c(CCNC(=O)/C=C/C3CC3)c[nH]c12
",3.10122,0.793963215141,2.4692121516667416
"CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C1=O
",3.1133,0.610284579053,3.70587372643754
"C[C@H](C(=O)N1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1)N1CCCC1=O
",3.256,0.770779559333,3.137072265944858
"CCC(CC)[C@@H]1CCC[C@@H](Cl)C1
",4.2202,0.5590039159800001,3.6738451168938036
"Cc1c(NC(=O)CCn2c([S-])nnc2-c2cccs2)cccc1C(=O)Nc1ccccc1
",4.50192,0.377629442357,2.5973383310247002
"CCN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)[C@H]1CCCC[C@@H]1C
",2.87912,0.806838266903,3.508291079755705
"N#Cc1ccccc1-c1ccc(CNC(=O)[C@H]2CCOC2)cc1
",2.87798,0.937098154962,2.463698641826604
"NS(=O)(=O)CCn1ncnc1-c1ccccc1Cl
",0.887,0.917159432927,2.4415597336842225
"C[C@H](CC(F)(F)F)N[C@H](C)c1nc(-c2ccccc2)cs1
",4.8016,0.819443665465,3.0924404240493164
"O=C(NCc1ccc(N2CCSCC2)cc1)c1cc(=O)c2ccccc2o1
",3.2762,0.740016612773,2.2313836054602216
"CCCOc1ccc(NC(=O)C(=O)N[C@H](C)[C@H]2CCCO2)c(C)c1
",2.4060200000000003,0.7835639112430001,2.95208772154675
"CN(C(=O)C(=O)NCCCc1ccccc1)c1ccccc1
",2.3984,0.680390145517,1.8699321483955489
"O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.2515,0.45996450446,4.3300231418290105
"CCn1nc(NCc2ccnn2C)cc1C
",1.55702,0.856271758177,2.611388475348333
"COc1cc(CCC(=O)NCc2cc(=O)oc3ccc(C(C)(C)C)cc23)on1
",3.3361,0.643235325692,2.5679690831242024
"CN(C)c1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1
",4.3799,0.7284941135140001,2.6106261759127207
"CCCCCCN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C(C)C
",2.4245,0.7010877244920001,3.1245723578704103
"C[C@@H](NC(=O)CC1=c2ccccc2=[NH+]C1)C(=O)NCc1ccccc1
",-1.2377,0.651673704627,3.413483153249847
"Cc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1
",3.68614,0.545670498171,2.2085840831242014
"COc1cccc(NC(=O)CCSc2nnc(-c3ccccn3)o2)c1
",3.2611,0.6391361047249999,2.1553079274305933
"O=C(NCCc1ccc(Cl)cc1Cl)c1n[nH]c(C2CC2)n1
",2.9614,0.879295759729,2.449950791227476
"COc1cccc(NC(=O)Nc2cnn(Cc3ccccc3Cl)c2)c1
",4.2374,0.6892819749,1.938237774638182
"CS(=O)(=O)[C@H]1CCC[C@@H](Oc2ccc(Br)c(F)c2)C1
",3.3228,0.824100921973,3.2389387281659427
"Cc1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1
",4.23182,0.865197077841,1.5125348651500603
"CCc1ccccc1NC(=O)C1CN(C(C)=O)C1
",1.6658,0.8888085801510001,1.8634229613137343
"Cc1cc(Sc2nnc(C3CC3)s2)ccc1[N+](=O)[O-]
",3.78332,0.614494304273,2.563928188807536
"CN(C)c1ccc(N)c(OC[C@H]2Cc3ccccc3S2)c1
",3.4306,0.85988600396,3.0150782298130667
"OCCN(Cc1ccccc1)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3
",3.5637,0.459176216361,2.8064980312693923
"COC(=O)[C@@H]1CCN(C(=O)C[C@@H](C)Cc2ccc(Cl)cc2)C1
",2.9302,0.775740100762,2.7456017149196565
"O=c1/c(=C/c2ccc(O)c(Cl)c2)sc2nc3ccccc3n12
",2.8159,0.580491288898,2.302501379164779
"Cc1n[nH]c(SCC(=O)N(C)[C@H](c2ccc(F)cc2)C2CC2)n1
",2.95402,0.817459568866,3.351717843893192
"C[C@H](O)C[C@H](C)C[NH2+][C@@H]1CCN(CC(F)(F)F)C1
",0.5934,0.754835364484,4.763823490907555
"CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@H]2CC[NH+](CC3CCCC3)C2)C1
",-0.443,0.634168527778,4.443776121243962
"O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)NCCc1c[nH]c2ccccc12
",3.321,0.472001007285,2.429530621585741
"CCCC1=NC(SCC2=NC(=O)C3=C4CC[C@H](C)C[C@H]4SC3=N2)=NC(=O)C1
",3.8162,0.693546501518,4.872712034806505
"CCNC(=O)NNC(=O)CSc1cccc2cccc(Cl)c12
",2.9356,0.587819381788,2.217560081752513
"C[C@H](CO)NC(=O)C(=O)Nc1ccccc1I
",0.7267,0.566230610926,2.5918231644656
"CNC(=O)CCc1ccc(C)cc1
",1.67362,0.7534240111730001,1.4962205192395963
"COc1ccc(Cl)cc1NCC(=O)NCC1CC1
",2.2867,0.83380964633,1.862076041376529
"CCc1ccc([C@H](C)C(=O)Nc2cc(NC(C)=O)ccc2F)cc1
",4.0887,0.8359879750820001,2.3242079028814047
"C/C(=C/C(=O)N1CCO[C@@H]2CCCC[C@@H]21)c1ccc(F)cc1F
",3.5381,0.761584511866,3.2740674274377453
"Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(C)C1(C#N)CCC1
",3.40702,0.788923410029,2.6806452161097525
"COC(=O)[C@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@H]1C
",2.0258,0.801880340798,2.8172170818742486
"COc1cccc(NC(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)c1
",3.3738,0.874418349083,2.5035120535748727
"C[C@@H](NC(=O)NNC(=O)c1cnn(C)c1)c1ccc(-c2ccncc2)cc1
",2.1873,0.619685893727,2.7130586031869512
"COc1cccc2ccc(C[NH+]3CCC(N4CCC(C(=O)NC5CC5)CC4)CC3)nc12
",1.7813,0.7491610907809999,3.3103929343716283
"CCn1ccc2ccc(NC(=O)CCn3cc[nH+]c3C(C)C)cc21
",3.429,0.7262002855799999,3.263853618469656
"COC(=O)c1cc(C)ccc1NCc1nnc(C(C)(C)C)o1
",3.07422,0.864139048899,2.3601533571867566
"CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1
",3.5108,0.80071034972,2.032598758012915
"O=C1[C@H]2[C@H](C(=O)N1c1nccs1)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21
",2.9281,0.369294592282,4.224426468418678
"C[C@H]1C[C@@H]1NC(=O)N(C)Cc1cc(Br)ccc1F
",3.138,0.900722320962,2.982710240219141
"CCc1ccc(Cn2ccc(=O)[nH]c2=O)cc1
",1.1473,0.870387321987,1.9316021587636327
"Cc1ccnc(N2C[C@@]34CN(C)C[C@]3(C2)C[NH+](C)C4)n1
",-0.94848,0.751914152731,5.055640155853637
"CCc1nnc(SCCC(=O)Nc2ccc(C)cc2)n1-c1ccccc1
",4.25902,0.609116968921,1.983164874079044
"CCS(=O)(=O)NC[C@H]1CC(=O)N(c2ccccc2)C1
",0.9788,0.8876839593529999,2.613243741584661
"CCO[C@@H]1C[C@H]([O-])C12CC[NH+](Cc1cc(C)c(C)cc1C)CC2
",1.31466,0.919298482499,5.332188619658879
"Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12
",3.07382,0.652066904323,2.3308811571261496
"COc1ccc(NC(=O)C[C@H](c2ccco2)n2cccc2)cc1OC
",3.7165,0.691756824303,2.739738922480617
"Cc1cc(Cl)ccc1NC(=O)[C@H]1COc2ccccc2C1
",3.83822,0.886363099418,2.356598999043836
"C[C@H](SCC(=O)N[C@H]1CCCC[C@@H]1C)c1nc(N)nc(Nc2ccccc2)n1
",3.6865,0.632835747413,3.3948463788090733
"C[C@H]1C[C@@H]1c1ccc(C[NH+]2CCC(OC(C)(C)C)CC2)o1
",2.7654,0.918359362605,4.678796657471066
"CC[C@H]1CCCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1
",3.9334,0.887203866127,2.4394955911459397
"C[C@@H](CNC(=O)N[C@H](C)c1nncn1C)Cc1cccs1
",2.1156,0.8617125295899999,3.2876068179709987
"CC(C)[C@H]1CCC[NH+](Cc2ccc(Br)cc2N)CC1
",2.8723,0.815995920864,4.435453409420829
"Cc1nn(C)c(C)c1C[C@H](C)Nc1c(C#N)cnc2ccc(Cl)cc12
",4.15332,0.735047138825,3.029264674988978
"Cc1[nH]c2ccccc2c1C(=O)[C@@H]1CCO[C@@H]1C
",3.08402,0.813419923944,3.2726656700833927
"COc1ccc([C@@H](O)[C@]2([NH+](C)C)CCC[C@@H](C)C2)cc1
",1.822,0.886815289099,4.160449209957426
"Cc1cc(Cl)ccc1OCc1ccc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)o1
",3.90302,0.8134145703100001,3.2919400514684
"C[C@@H](NC(=O)Nc1ccccc1[N+](=O)[O-])[C@@H]1CCCO1
",2.2838,0.653990921274,2.8828150052230583
"O=C(CCc1ccccc1)N1CCC[C@@H]1c1ccc[nH]1
",3.3110000000000004,0.890986712648,2.575505437366859
"C[NH+](C)CCSc1nnnn1-c1cccc2ccccc12
",1.0521,0.7254562586609999,3.0447818297638216
"CC[C@H]1CCCC[NH+]1[C@@H](C[NH3+])c1c(Cl)cccc1Cl
",2.1238,0.857220576885,5.1050443451600405
"COc1ccc(C[NH+]2CCC[C@@H](C3=NN=C[C@@H]3c3ccc(F)cc3F)C2)c(OC)c1OC
",3.0097,0.7069464309119999,4.701441257015718
"CN[C@@]1(C(N)=O)CC[C@H](N2CC[NH+](CC3CC3)CC2)C1
",-1.4071,0.613896800241,4.952374895332948
"C=CCC(CC=C)[C@@]12CC(=O)C[C@@H]1CC1(C2)OCCO1
",3.2572,0.711236070901,5.056701737218181
"Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2)c1
",4.18162,0.319297468727,2.423111994226685
"C[C@H]1Cc2ccccc2[C@H]1[NH2+]CC1(CO)COC1
",0.4922,0.831039102625,4.315414086372987
"CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC#N
",3.03018,0.584901073618,2.9551269667995577
"CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OCC)cc2)n1
",2.9647,0.7307359130600001,2.2499636107585825
"Cc1nccn1-c1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H]2C3)cn1
",1.82772,0.936618452146,5.03612658642367
"CC[C@@H](c1ccc2nnnn2n1)[C@@H](C)[NH3+]
",-0.3567,0.771820558012,4.4032361747893844
"Cn1cc[nH+]c1C[C@@H]1CCC[NH+](Cc2ccc(C(=O)N3CCCC3)cc2)C1
",1.1128,0.8553336473450001,4.737558117837398
"CC1=NN[C@H](SCC(=O)Nc2nc(C)cs2)N1C
",1.27522,0.8818675501459999,3.687303727680504
"CC(C)OCc1ccc(CNS(=O)(=O)c2cc(F)ccc2F)cc1
",3.3683,0.812659173065,2.039906929864145
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",3.03398,0.476723063666,2.4781727327069043
"COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)N[C@H](C)c2ccccc2)c1C
",4.72552,0.519134898451,2.491425200282041
"C[C@H]([C@@H]1CCC[NH2+]C1)N1CC(c2ccccc2)C1
",1.4477,0.862814014577,4.127210240219139
"CC[NH2+][C@H](CC)[C@@H](C)c1cc(C)ccc1C
",2.76884,0.781122687862,4.0472033074646445
"O=C([O-])Cc1csc(N2C(=O)C[C@H](Nc3cccc(F)c3)C2=O)n1
",0.3186,0.798790205181,3.3132095832905484
"CCn1nc(C)c2nc(N)n([C@H]3CC[C@H](C)C[C@@H]3C)c21
",3.14052,0.90313171655,3.8881079512161687
"COC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(N2CCC(O)CC2)cc1
",3.0861,0.466795640914,2.157335071149763
"COc1ccc(OC)c(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)c1
",4.0543,0.8358180194,2.7387181940827414
"COCCn1ccc2ccc(NC(=O)N3CCC[C@@H](C)[C@H]3CO)cc21
",2.9124,0.8680680075689999,3.239296267088592
"CC(C)C[NH+]1Cc2cccc(NC(=O)[C@H](C)NC(=O)Nc3ccccc3)c2C1
",2.3898,0.620570799179,3.7476034786561967
"COC1CCC(N(C)C(=O)N[C@H](C)CSC)CC1
",2.3369,0.8374020380149999,3.136033410569045
"COC(=O)[C@H]1CCCN1C(=O)c1csc(C#CCO)c1
",0.8695,0.658892913134,3.149103481695412
"C[C@H]1CC[C@@H](C)CN1C(=O)C1CCN(C(=O)c2cccs2)CC1
",3.2473,0.8194845791159999,2.9392674274377453
"C=CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O
",1.7981,0.848939249777,2.1786514528613665
"CCN(c1ccccc1)S(=O)(=O)c1cccc2cnccc12
",3.45,0.725465688186,2.051727752791152
"C[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1
",2.3609,0.7981688129090001,3.1848022064487127
"C[C@@H]1CC[C@@H]([NH2+]Cc2cc(Cl)cs2)[C@@H]1C
",2.8995,0.835349023187,4.94171398591736
"Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
",3.1485,0.513182715569,1.8283130460886208
"CC[C@@H]1CN(C(=O)CN(C)C(=O)c2cccs2)CC[C@H]1c1ccccc1
",3.8624,0.776124220103,3.0293296051461858
"COc1ccc(CC[NH2+][C@@H]2CCCC3=c4cc(C)ccc4=[NH+][C@H]32)cc1OC
",-0.39608,0.75845793382,4.537525213935068
"Cc1ccc(NC(=O)C[NH+](C)Cc2ccccc2N2CCCCC2)cc1S(N)(=O)=O
",1.2861200000000002,0.622443770264,3.3843661146465607
"Cc1ccc(O[C@@H](C)C(=O)N2CCC(C(N)=O)CC2)cc1
",1.48622,0.921625852849,2.3050766648263292
"CCc1cnc(CCNC(=O)C[C@H](C)C(C)(C)C)s1
",3.4365,0.850099971903,3.0340759963443293
"Cc1ccc(-c2noc(-c3ccnc(Cl)c3)n2)cc1C
",4.06884,0.641552430145,2.134064783245689
"O=C1CC[C@H](C(=O)NCCc2ccc3c(c2)OCCO3)CN1
",0.6427,0.871390893019,2.7137386877215004
"Cc1csc(=O)n1CC(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1
",1.7779200000000002,0.80998256272,2.63273377700728
"O=C(NCc1cccc(OCc2ccccc2)c1)C(=O)Nc1cccnc1
",2.9155,0.656079550303,1.8742790290240008
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)N1CCN(c2nccs2)CC1
",2.8788,0.899167670642,3.814189362622232
"Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2[NH2+]Cc1ccc(C#CC(C)(C)O)cc1
",4.08022,0.592622597417,3.8651355825460647
"C[C@H]1CC(C(=O)Oc2cccc(-c3nc4ccccc4n3C)c2)C[C@H](C)O1
",4.3493,0.490617832855,3.115316830011301
"N#Cc1c(/N=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)sc2c1CCCC2
",4.9443800000000016,0.517472263809,2.3956866283699387
"Cc1cc(Cl)c(C(C)C)cc1Oc1cc([C@@H](C)[NH3+])ccn1
",4.26202,0.879857191737,3.394617946412257
"CSc1nc(C)c(CCC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)c(C)n1
",3.78504,0.58842922871,3.2703604113768834
"COc1cccc2cc(CNc3ccccc3)oc12
",4.0535,0.733409258449,1.8764722951728707
"Cc1ccc([C@H](CNC(=O)Cc2ccccc2[N+](=O)[O-])N2CCOCC2)cc1
",2.63542,0.5849197723430001,2.5922056155820226
"CC[NH+](CC)C[C@@H]1CCN(Cc2cc(-c3ccccc3)[nH]n2)C1
",1.8233,0.8235792349619999,3.7701948530780367
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(Br)ccc1F
",3.487,0.708241807515,2.276452994418399
"Cc1nc([C@H](C)NC(=O)COc2ccc(F)cc2)n[nH]1
",1.50842,0.8767517851980001,2.611941943233873
"N[C@@H](C[NH3+])c1ccccc1[S-]
",-0.1659,0.621965723158,4.718038791831972
"Fc1cccnc1N1CCC2(CCCCC2)C1
",3.3813,0.725820898453,2.8478733450676077
"CC[NH2+][C@H](Cc1ccc(C)cn1)c1cccc(I)c1
",2.86172,0.803578025616,3.7244263734182335
"O=C1COc2cc(NCc3ccc(F)cc3F)c(Cl)cc2N1
",3.5612,0.88545646031,2.328938989941099
"C[C@@H](CNC(=O)c1cccnc1)N1CCc2ccccc21
",2.2626,0.936729524063,2.5256379902165964
"Fc1nc(N2CCCC2)cc(I)c1Cl
",3.0789,0.575250490578,2.759027331254268
"COc1cc(C(=O)N(C[C@H]2C=c3cccc(C)c3=[NH+]C2=O)c2cccc(C)c2)cc(OC)c1OC
",1.31334,0.566337624033,3.699127180804448
"CC[C@@H](C)CN(CC)C(=O)Nc1c(Br)cccc1C(=O)[O-]
",2.7125,0.847918339578,3.2502859770658143
"COC(=O)[C@@]1(Nc2cc(C)cc(F)c2)CCC[C@H](C)CC1
",4.05802,0.64976470569,3.1728579306806135
"Cc1nc(CNc2ccc(-n3ncn(C)c3=O)cc2)oc1C
",1.78794,0.8000524399619999,2.6685762107847726
"C[C@H](C(=O)Nc1ccc(O)cc1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
",4.274,0.422466919033,2.6103951866035353
"O=C(COc1ccc2nncn2n1)N1CCC[C@@](O)(C[NH+]2CCCC2)C1
",-1.4647,0.714929656124,4.332949362002451
"CCOCc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)c(F)c1
",3.8707,0.6738417394699999,2.654456944458637
"COc1ccccc1[C@@H](NC(=O)[C@H](C)c1cccs1)c1noc(C)n1
",3.4574199999999995,0.7153148325759999,3.3733952920073342
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",3.4008199999999995,0.85527951759,1.8508209158781312
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
",3.429,0.478798349527,2.6656544728331664
"COc1ccc(Cl)cc1[C@@H](C)N[C@H]1CCN(C)C1=O
",2.2299,0.923080289217,2.9743520417754112
"C[C@H]1C[C@H](c2cccc(F)c2)[NH+](Cc2cc(=O)n3ccccc3n2)C1
",1.9996,0.797385257234,4.3171766087845915
"COc1ccc(OC[C@H](O)Cn2nc(-c3ccco3)oc2=O)cc1
",1.5448,0.706787897745,2.7547586173842937
"Cn1cc(C#N)cc1C(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.83608,0.94058103497,3.2265382390922497
"Cc1cc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c2ccccc2n1
",1.00302,0.548160132488,3.1275560112947054
"COc1cc(C(=O)NCc2ccoc2C)cc(OC)c1OC
",2.54382,0.886221113944,2.0991702676533404
"COC(=O)c1ccc(NC(=O)c2ncccc2C(F)(F)F)cc1Cl
",3.7927,0.821912321643,2.1427904371261133
"CCN(C(=O)NCCC(=O)N1C[C@H](C)O[C@H](C)C1)[C@@H](C)c1ccc(F)cc1
",2.9441,0.819067808039,3.29076162550626
"OCCc1c(F)c(F)c(F)c(F)c1F
",1.9169,0.453437170036,2.5090998164613687
"CCCCN(CC)C(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",3.4854,0.8536837889,2.972673878610012
"COc1c(C(=O)[O-])cccc1-c1cc(C)ccc1C
",2.34254,0.846375898407,2.3528433222227405
"CCc1cccc(C)c1NC(=O)CNc1ccc(C(=O)NC(C)C)c(C)c1
",4.05464,0.6659510774,2.0689687892808486
"Cc1ccc(-c2noc(/C(C#N)=C/c3cccs3)n2)cc1
",4.1707,0.653309875694,2.4998721198016534
"CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)[C@@H](C)CSC)C1
",2.5289,0.733536226973,3.355423851339712
"N#C[C@@H](C(=O)NC1CCCCC1)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",2.83568,0.765761651721,3.1118922873431973
"COc1ccc(CN2C(=O)[C@@H]([NH3+])[C@H]2[C@H]2COC(C)(C)O2)cc1OC
",0.1766,0.79449654744,3.8672837010734913
"CS(=O)(=O)[C@@H]1CCCC[C@H]1[NH2+]Cc1ccsc1
",1.1673,0.906992669607,4.413652742221627
"C=CC[NH+](C)C[C@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O
",0.3885,0.723413675767,4.113213282552907
"CC[C@H](C)NC(=O)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O
",3.1109,0.8626730850929999,2.756761432880385
"C=CCN(C(=O)CS[C@H]1N=C2N=NC=C2C(=O)N1c1ccc(Cl)cc1)c1ccccc1
",4.6708,0.548202841005,3.7287817096989393
"C[C@H](NC(=O)Nc1cccc(CS(C)(=O)=O)c1)c1ccc(Cl)cc1
",3.7673,0.8203585824359999,2.3636883224618264
"CC(C)(C)OC(=O)N[C@H]1CCCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1
",3.2295,0.6485861071819999,2.9335864065368646
"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1CN(C2CC2)CCO1
",1.2538,0.6221510182150001,2.8914994575976736
"C[C@H]1Cc2ccccc2N1C(=O)Cn1nnc(-c2ccccc2F)n1
",2.457,0.736003855777,2.7319658455575397
"Cc1nc2sccn2c1C[NH+]1CCC[C@@H](Cn2ccnn2)C1
",0.79082,0.786669356584,4.73306473946132
"COC(=O)[C@@H](C)[C@@H](NC(=O)Cc1ccc(F)c(F)c1)c1ccccc1
",3.1739,0.805158380136,2.7955937092667438
"O=C(Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O)c1ccco1
",3.68829,0.512432779575,2.667366104848277
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",0.8268,0.881624380536,2.984710075102006
"CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cccc(-c2nc[nH]n2)c1
",-0.1787,0.7365082732580001,4.036856709744527
"C=CCC(CCC)(C(=O)[O-])C(=O)[O-]
",-1.1512,0.405924279043,3.961083106652183
"c1nc(NCC2CC[NH2+]CC2)cc(N2CCCCC2)n1
",0.8522,0.869368528476,3.3720611800068223
"S=C(Nc1ccc(Cl)cc1Cl)N[C@H](Cn1cc[nH+]c1)c1ccccc1
",4.3369,0.6087689502,3.5077485378652327
"Cc1ccc(C[NH+](CC(=O)NCC(=O)N2CCCC2)C(C)C)s1
",0.5884199999999999,0.778947825044,3.7447452477393455
"O=C(Cc1n[nH]c2cc(Cl)ccc12)NCC(=O)Nc1cccc(Cl)c1
",3.1671,0.6294139247789999,2.200132492948038
"CC(C)(C)C(=O)NNC(=O)NCC12CC3CC(CC(C3)C1)C2
",2.5793,0.684612798353,3.806865683493124
"Cc1ccc2c(c1)OCCN2Cc1nnc(-c2ccc(C#N)cc2)o1
",3.3157,0.7192569014300001,2.386787168737234
"CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1
",2.8964,0.430435475572,2.428841011451356
"O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccccc2)n[nH]1
",3.9938,0.420135976078,2.09193018876436
"C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccc(Br)cc1
",4.2467,0.514862954678,2.9043320722062798
"CC[NH+](CC)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cc([N+](=O)[O-])ccc1O)N2
",3.6831,0.408454255382,4.512204923112869
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",0.8783,0.825123269815,4.460531090536724
"Clc1ccc(C[NH2+][C@@H]2CCCc3occc32)o1
",2.667,0.909192751569,4.3737638066060684
"CNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1
",3.40772,0.553722347953,1.872540516254673
"Cc1nc(CN2CCN(C(=O)NCCC[NH+]3CCCCC3)CC2)cs1
",0.7376199999999999,0.7427935761929999,3.4481460728468214
"O=C(C[n+]1cc(Br)cc2ccccc21)c1ccccc1
",3.7727,0.514098378308,2.289788739688518
"O=C([O-])c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1
",-1.7826,0.660950627491,3.0867995242993813
"COc1cccc(-c2nc(CN3CC[NH+](Cc4cc(C)no4)CC3)cs2)c1
",2.01582,0.707057738968,3.4022932451875825
"Cc1ccc(NC(=O)[C@H](C)[S@](=O)Cc2nc(C)c(C)s2)cc1F
",3.48336,0.8744127319689999,3.333991038813961
"Cc1cc(F)c([C@H](O)c2cc(Br)ccc2Cl)cc1F
",4.77082,0.792827336279,2.7201266750773616
"CC(C)CC(=O)Nc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1
",4.3337,0.593532148445,1.8956687826029537
"Cc1nn(C[C@@H](O)COCc2ccccc2)c(C)c1Br
",2.8401400000000003,0.874188406206,2.5571111740031043
"C/C=C(/C)C(=O)NCc1cccc(NC(=O)C[NH+](C)C)c1
",0.35200000000000004,0.677055731868,3.1146994908775145
"CCOc1cccc([C@H](C)N[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c1
",4.5556,0.723730570516,2.6761997293336317
"CC(C)(CCC#N)C[NH+]1CCCC[C@@H]1c1nnc2n1CCCC2
",2.05428,0.908434610352,4.6723692025856725
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1c[nH]nc1-c1ccc(C)o1
",1.0863200000000002,0.832457501766,3.731996955533088
"CCO[C@@H]1C[C@H](N(C)C(=O)c2cnoc2-c2ccco2)C12CCC2
",3.3543,0.824924480017,4.388747431218048
"Cc1ccc(C(=O)NNC(=O)[C@@H](C)NC(=O)c2cccc(Cl)c2Cl)s1
",2.94282,0.683773443448,2.6689310039285807
"[NH3+][C@H]1C=C([C@@H]2CCO[C@]3(CCOC3)C2)CCC1
",1.2929,0.707757938812,5.266012717675556
"C=C(C)C[NH+](C)[C@H]1CCCN(c2ccccc2)C1
",1.7462,0.800153776006,4.019410466463484
"COc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)ccc1O
",3.25048,0.642072528561,2.8626891915696384
"COc1cc(NC(=O)c2ccco2)c(C(=O)NC2CCCCC2)cc1OC
",3.6116,0.787841001321,2.0660240637361227
"C[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)[C@@H]1CO
",0.1912,0.831504883072,3.888006649750269
"COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\C2CCCCC2)N(C)C1=O
",3.9397,0.7719773501549999,2.9954624335670967
"C=CC[NH2+]Cc1cc2c(C)nn(-c3ccccc3)c2[nH]c1=O
",1.27162,0.5560810743119999,3.4497607198241202
"CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2sc(C)c(C)c2c1=O
",2.87054,0.596777432296,3.1679012267678086
"COc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1
",2.9744,0.8632851705589999,2.1032853414230424
"COc1ccc(C(F)(F)F)cc1-c1cccnc1C(=O)[O-]
",2.1395,0.873407197585,2.492375604237837
"CCC[C@H]1[C@H](C)CCCN1C(=O)CNC(=O)c1ccccc1
",2.8436,0.902504791793,2.8154731341931374
"C[C@H](NC(=O)CN1CC[S@@](=O)C(C)(C)C1)c1ccco1
",1.2997,0.92024071848,3.7509169732550265
"COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1
",5.3811,0.418971647282,1.980975852143512
"Cc1cc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C
",4.41142,0.452314787924,3.1464733131399463
"C=CCc1cccc2c1OC(=O)[C@H](C(=O)Nc1nc(-c3ccccc3)c(C)s1)C2
",4.56342,0.279975700999,3.1413229507353013
"CCC(CC)C(=O)N1CCC(NC(=O)C[C@@H](O)c2cccc(F)c2)CC1
",2.7926,0.7768049158849999,2.7721440988445583
"COc1cc[nH+]c(N2CCN(Cc3ccc(O)c(Cl)c3)CC2)c1
",2.1905,0.933709331383,3.030026486260547
"CC[C@@H](CS)COc1ccc(OC)cc1[N+](=O)[O-]
",2.9382,0.466062052867,2.7894246193602523
"Cc1cc(Cl)ncc1NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",4.06542,0.600148097986,2.410123181878
"Cc1ccc(CN2CCN(C[C@H](C)C(=O)NCc3cccc(F)c3)C(=O)C2=O)cc1
",2.25742,0.712446441496,2.7256683124487573
"COc1ccc(C(=O)NCc2ccccc2OCC(C)C)nn1
",2.45,0.8490023729989999,2.1118323173525333
"C=C(C)C[NH+]1CCC(NC(=O)N2CCC(OC[C@H]3CCCCO3)CC2)CC1
",1.3695,0.691948264059,4.077182878911226
"C[C@@H](CCc1ccc(F)c(F)c1)[NH2+]C1CCN(C(N)=O)CC1
",1.3924,0.856800306878,3.67696968157396
"Cc1nn(C(F)F)c(C)c1CC(=O)N[C@H](c1nc(C2CC2)no1)C(C)C
",3.21144,0.7997129014200001,3.3137881647786247
"CC(=O)Nc1ccc(C)c(NC(=O)N[C@H]2C[C@H]3CCCc4cccc2c43)c1
",4.6398199999999985,0.710439517101,3.090210336504807
"Cc1cc([C@@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)c(C)s1
",1.83224,0.900781125236,4.4351126832543635
"COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
",1.5865,0.708631543466,2.7840863955564554
"CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2cccc(C)c2C)CC1
",1.71524,0.774193837769,4.2195806148693284
"Cc1ncccc1NC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
",1.53642,0.7906232662279999,3.4993373150470384
"CCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)ccc1=O
",2.2409,0.939926251302,2.3675519286153275
"CC[NH+]1CC[C@H]2CC[C@@H](C1)N2C(=O)Cc1ccc(C)c(O)c1
",0.91122,0.884868608891,5.067387464617463
"COc1ccc([C@H](CNC(=O)Nc2ccc(F)c(C#N)c2)[NH+](C)C)cc1
",1.71328,0.7422660952339999,3.3818517911522505
"CC(=O)Nc1nc(C[NH+]2CCC[C@H]2c2cnn(C)c2)cs1
",0.755,0.890929897864,4.553911511582472
"O=C(Nc1ccccc1I)c1ccc([N+](=O)[O-])cc1
",3.4517,0.501641801442,1.7395856634084073
"COc1ccccc1C(=O)NC[C@@H](O)c1ccc(Cl)cc1Cl
",3.4654,0.857409179278,2.295466276782029
"CC(=O)NCCC[NH+](C)Cc1c(C)nn(-c2ccc(F)cc2)c1C
",1.16914,0.7569054456659999,3.5660694413429432
"Cc1ccc(NC(=O)CN2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
",2.59512,0.6797854674670001,2.02776789458383
"CCCNC(=O)CNC(=O)NCC(C)(C)c1ccc(Cl)cc1
",2.443,0.7201194585359999,2.0844025879559887
"CCO[C@H]1[C@@H](OCC)N(S(C)(=O)=O)CCN1S(C)(=O)=O
",-0.7516,0.664683593663,3.8325162309204375
"CC(C)(C)c1ccc(CSC(N)=[NH2+])cc1
",1.2911,0.592901155316,2.755058503419301
"C#CCCNC(=O)c1n[nH]c(C(C)C)n1
",0.6812,0.571838744629,3.020626552199788
"CC[NH+](CC)CCN(C(=O)c1ccn(C)n1)c1nc2c(C)cccc2s1
",1.90972,0.6934368305390001,3.4452113651222485
"Cn1cc(CCC[NH+]2CCC[C@H]2c2nnc3n2CCCCC3)cn1
",1.0906,0.905196385952,4.457134606299583
"O=[N+]([O-])c1ccc([C@@H](O)c2ccc(Br)c3ccccc23)o1
",4.1852,0.5465713118469999,2.8881878908300163
"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN1C[C@H](C)OCC1(C)C
",1.6122,0.773468056355,3.4803973806139616
"Cc1cc(O)c(S(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1
",3.64264,0.601231746592,2.247858293913412
"CS[C@H]1CCC[C@H]1NC(=O)N(C)Cc1c(F)cccc1Cl
",3.9046,0.8776127858030001,3.3129547476567414
"CC[C@@H]1CCC[NH+](Cc2ncn(-c3ccccc3)n2)C1
",1.4722,0.922836244858,4.2731162810658585
"CC[C@@H](C)OC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",0.5147,0.5233733085419999,4.772844133605785
"CNS(=O)(=O)c1ccc(N2CCC[C@H]2c2cccc(C)n2)c(F)c1
",2.77872,0.916501696694,2.8559641183077686
"C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(-c4ccccc4Cl)o3)C2)n1C
",5.3862,0.360818858155,3.038835574858167
"N#Cc1ccc(/C=C/CNCc2c(F)c(F)cc(F)c2F)cc1
",3.91768,0.497684573905,2.5880306383584486
"C[C@@]1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NC2CCCCC2)C1
",3.5863,0.823938253823,2.72304941237776
"Cc1[nH+]c(S[C@H](C)c2nc(C3CC3)no2)n(C2CCCCC2)c1C
",4.53794,0.712529307208,3.946304879434265
"CC(C)[C@H](C)NC(=O)C(=O)Nc1cc(F)ccc1OCC(F)(F)F
",2.866,0.629056141245,2.7302457650192675
"Cc1ccc(CNC(=O)C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1
",1.53404,0.7015210950040001,2.1495062046403763
"CC1(C)CN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CC[S@@]1=O
",3.0612,0.6074887243770001,3.409764807171145
"CC[NH2+][C@H](c1cc(Br)c(C)cc1OC)[C@@]1(C)CCCO1
",2.95962,0.883702229912,4.349468581646635
"COc1ccc(CNC(=O)CNc2ccc(C(F)(F)F)cc2)cc1
",3.4423,0.830444984596,1.7864725284446674
"COC1=CC2=CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3C[C@@]3(C)O[C@]34C(C)=O)[C@@]2(C)CC1
",4.816,0.636985135772,4.912342548375583
"COc1ccc(-c2nnc(-c3cc4ccccc4[nH]3)s2)cc1
",4.362,0.585736233718,2.154223238843562
"Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)c2cc(F)ccc2n1
",5.24142,0.6622435811330001,1.8921553979738324
"Cn1nc(C2CC2)cc1CSCCC(=O)[O-]
",0.6707,0.696862420908,3.332036936886793
"CCSc1ccccc1C(=O)NCCn1nc(-c2ccccc2)ccc1=O
",3.4523,0.625231759448,2.0996318789977853
"Cc1c(SC(F)F)sc2ccccc12
",4.52442,0.653261926893,2.6142959703075217
"C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccccc1C
",3.80102,0.459060855941,2.184085302110708
"COc1cc(OC)cc(C(=O)Nn2cc(C(=O)NCc3ccccn3)c3ccccc3c2=O)c1
",2.7276,0.438385390348,2.4232134476966087
"O=C(CCCCc1ccccc1)N1CCCC[C@H]1CN1CCOCC1
",3.1127,0.7034909712549999,2.4828324775741706
"C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccc(O)cc1
",2.2638,0.895927667669,2.4842304068859558
"O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1CN(Cc1cccnc1)CN2
",1.9594,0.7411476386929999,2.603175335617508
"CC(C)NC(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)NCc3ccc(F)cc3)CC1)n2C
",2.878,0.58082670768,2.306749361653786
"COC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)o1
",2.19532,0.7907278738600001,2.042656434109833
"CC1CCC(NC(=O)C(F)(F)F)(C(=O)[O-])CC1
",0.3637,0.788407488118,3.1715490993230735
"Cc1nn(CC(=O)N2C[C@H](C)O[C@H](C)C2)cc1Cl
",1.48072,0.8266547546140001,3.1496074929663926
"CCC[C@H](C)N(C)C(=O)N[C@H](C)c1nncn1C
",1.7061,0.8753423101260001,3.324900624834525
"COC(=O)c1c(N)sc2c1CCS2
",1.7651,0.730616094504,3.0629397500088267
"[NH3+][C@@H]1C=C[C@@H](c2nc(CSc3cccc(F)c3)no2)C1
",2.155,0.694810031743,4.101076524738026
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
",3.30582,0.602175357747,3.0225871596816303
"Cc1noc(C)c1[C@@H](C)NC(=O)N[C@@H]1CCC[C@@]1(C)CO
",2.2027400000000004,0.7966780429070001,3.937778507210158
"O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1cccc(F)c1F)NCC1CCCCC1
",0.9347,0.6979709515770001,4.110954192648664
"O=C(CSc1nnc(N2CCCC2)s1)Nc1cc(Cl)ccc1[N+](=O)[O-]
",3.4307,0.441329267419,2.3093630454940857
"O=C(Nc1cc(-n2nnnc2C2CC2)ccc1F)C1CC1
",2.0273,0.937981652334,2.2932991615012703
"N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@H]1c1ccccn1
",2.16208,0.557589093232,3.8059291288561137
"COCCNC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12
",0.5323,0.481537742261,2.7173946768997173
"Cc1ccc(-c2nnc([S@](=O)[C@H](C)C(=O)NCC(C)C)n2C)cc1
",2.05882,0.870650647781,3.388566848986475
"Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)COc1ccc2ccccc2c1
",3.76212,0.59134406881,2.5135006215857403
"COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2)cc(OC)c1OC
",5.6919,0.503037679515,3.162797649193412
"O=C(NC[C@@H]1CCC[C@H]1O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1
",2.7230000000000003,0.8521505152399999,3.1151339190755016
"N#Cc1cccc(C(=O)N2CCC[C@H]2c2ccccc2Cl)c1
",4.18898,0.8017176101610001,2.4061187357984237
"COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O
",0.92592,0.402497620959,5.158122250918108
"O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1C[C@H]1CCCO1
",5.2988,0.387858381822,3.2711245230210335
"[NH3+]C[C@H]1CC[C@]2(CC[NH+](C3CC3)C2)C1
",-0.5342,0.618807115611,6.605685183065599
"CC(C)c1noc([C@H](C)[NH2+][C@H](C)c2ccc3c(c2)OCO3)n1
",2.3073,0.918665613523,4.004516062232839
"Cc1cc(Cl)c(N)cc1S(=O)(=O)N1CCC(C)CC1
",2.65122,0.851216989129,2.177823604158
"CC(C)c1ccccc1OCCC(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",1.7607,0.810096082158,3.7374812218164433
"Cc1noc2nc(C3CC3)cc(C(=O)OCc3nc(-c4cccs4)no3)c12
",3.87712,0.463555205119,2.6760880920155365
"Cc1cccc(S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)c1
",4.32332,0.551811067494,3.4470933933437418
"COc1ccc(CN2C[C@@H](C(=O)NCc3csc(C4CC4)n3)CC2=O)cc1
",2.694,0.792016435749,2.7249375242658704
"C[C@H]1CCCN(c2ncnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2N)C1
",0.9289,0.7861380850830001,3.940954900860346
"CN(Cc1nc2ccccc2n1C)c1ncccn1
",1.9997,0.7196399167569999,2.2670218106573845
"CC(=O)c1ccc(NC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc1C
",4.07002,0.7993741315360001,2.7771671757676337
"COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)c2cc(C)on2)C3)cc1
",3.82352,0.604159802035,2.8983718547887705
"CC1CCN(C(=O)[C@H](C)OC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1
",3.2866,0.523608856306,2.612197121007604
"CCC[C@H](C)C(=O)Nc1cc(C(=O)Nc2cccs2)ccc1C
",4.68352,0.7716581160439999,2.5508844304316534
"CC(C)c1noc(CCCC(=O)N[C@H](C)[C@@H]2CCCO2)n1
",2.1994,0.8365313130959999,3.228678525924062
"CC(=O)NCCNC(=O)CSc1nc(-c2ccco2)nc2ccccc12
",2.2342,0.376980653672,2.3004061048482765
"O=C(CSCc1ccc(Br)cc1F)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",4.2446,0.609080248568,2.1662836887717165
"CC(C)N(C[C@H]1CCCCO1)C(=O)c1ccc(OCC(F)(F)F)nc1
",3.4424,0.7634432594859999,2.94139176528998
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1
",3.8201,0.760952287324,2.737526659434653
"Cc1nc(-c2cc(C(=O)Nc3ccnn3C3CCCCC3)n(C)c2)cs1
",4.41102,0.70900075462,2.634788874079046
"C[C@]1(CCC(=O)N[C@H]2CCCc3ccccc32)CCC(=O)N1
",2.6291,0.894912316621,3.3292011384469493
"CC1(C)CO[C@@H](c2ccccc2)CN1C(=O)CSCC(F)(F)F
",3.6606,0.810203230124,3.248179107629456
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",1.4784,0.870859363812,2.627006689389015
"C[C@@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)Nc1ccccc1C#N
",4.66136,0.617316873383,2.5200276773340047
"Cc1cc(C)cc(C[C@H](C)NC(=O)c2cn(Cc3cccnc3)nn2)c1
",2.69924,0.7392460866670001,2.74538703023749
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",4.2915199999999984,0.848664021337,2.533104382354731
"O=C(Cc1cccs1)NCc1nc(-c2ccccc2)no1
",2.657,0.7832591082879999,2.0115987072808057
"C=CCO[C@H](C)C(=O)N1CC[C@@H](C)[C@H](O)C1
",0.8068,0.734648126497,3.568205779977747
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",2.49712,0.867843986961,2.0264354259919153
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",3.58522,0.651113700096,2.3581095925128857
"C=CCNC(=O)c1cc(F)ccc1I
",2.3461,0.674622618528,2.200507306339912
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",1.50288,0.91941309294,2.722105860597724
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",3.80978,0.7649423360240001,2.260742570176632
"COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl
",3.76118,0.8952822178190001,2.2268833778090205
"COC[C@H](NC(=O)Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1
",3.7522,0.7896093789949999,2.656427483300984
"O=C([O-])c1cncc(NC(=O)c2cn(C3C[NH2+]C3)nn2)c1
",-2.593,0.669261243045,3.7243812997020527
"COC(=O)NC(=O)C[NH+]1C[C@H](C)[C@@H](C(=O)OC)C1
",-1.8072,0.619698447747,4.755636952446016
"COc1cc(C=O)c(F)cc1Cl
",2.3002,0.6671931765779999,2.1054766575616832
"COc1cc(CN2CC[C@@H](C[NH+]3CCCCC3)C2)ccc1F
",1.725,0.8989364984200001,3.7730862838753474
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",3.3833800000000003,0.8553130819050001,2.939023614428452
"C[C@@H](CCOc1ccccc1)C(=O)Nc1cccc(C(=O)N(C)C)c1
",3.4321,0.822508951339,2.3203670543487487
"O=c1c2ccccc2ncn1C/C([O-])=N/c1ncn[nH]1
",-0.3949,0.5325677006930001,2.9982128776195545
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",1.1552,0.7578500103720001,5.049970536475001
"CCOC(=O)c1sc(C)c2c(=O)[nH]c(-c3ccccc3)nc12
",3.13672,0.7437527071500001,2.405430056938618
"Cc1ccc(NCc2cnc(-c3ccccn3)s2)cc1OC(F)F
",4.72702,0.669359826466,2.410238824056909
"OC1CCC([NH2+][C@@H]2CCCOc3c2ccc(Cl)c3Cl)CC1
",3.074,0.864347694094,4.083528229813067
"Nc1nn2c(-c3ccccc3)cc([O-])nc2c1/N=N/c1ccc(O)cc1
",3.1731,0.543900289074,3.0883814894636608
"CS(=O)(=O)N1CCC[C@H](C(=O)NCc2csc3ccccc23)C1
",2.1891,0.919931814275,2.648216335017453
"C#CCOc1ccc(CN(C)[C@@H](C)CC#N)cc1
",2.43258,0.718675488448,2.8600403430651187
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",1.0340200000000002,0.829326548524,2.2385175417021035
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",4.0544,0.695206399026,2.3422858304200016
"CC[C@H](C)C[NH+](C)C[C@@H]1CCCC(C)(C)C1=O
",1.9426,0.7835130380320001,4.863211185217733
"COc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)sc2c1
",3.2965,0.7547423072920001,2.454448252690712
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",3.4766,0.708215735751,2.3192167767248435
"Cn1cc([C@@H](O)[C@@H]2CCc3cccnc32)cn1
",1.5785,0.857848497976,3.4597647712640125
"CC[C@H](O)C[NH+]1CCC(NC(=O)c2cccc3c(C)c(C)[nH]c23)CC1
",1.33274,0.668309525986,3.9902705708322648
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",2.3985,0.814811422537,3.457516629828492
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",4.2325,0.7996272300220001,2.4757521996441287
"c1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3ncccn3)CC2)cc1
",3.6515,0.5017384749589999,2.1487909558151124
"O=C(Nc1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1)c1ccco1
",1.8353,0.650524509322,2.4128211541301194
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",2.46166,0.752257283337,2.736965920816269
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",2.53484,0.781414089305,3.0087643896629377
"O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1cccc(I)c1
",3.7984,0.50682151068,2.692013357186756
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",2.4053,0.937276898723,3.238691783707732
"CCOCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(C)CC2)[C@H]3C1=O
",-0.4211,0.517110037001,4.952595942061505
"O=C(Nc1cccc(N2CCOC2=O)c1)c1ccn(-c2ccc(F)cc2)n1
",3.2203,0.757337230776,2.23412951213388
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",3.06188,0.727028058471,2.2945103570557634
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",0.3861,0.845021441875,4.492225062150808
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",4.31976,0.6855071748970001,2.7828034772839234
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",4.92652,0.484454537752,3.0911565003182484
"O=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C1
",0.6199,0.8770837628129999,2.976878004411676
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",2.5928,0.871671363697,2.685217518449406
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",3.53332,0.706327357288,2.561367544576907
"O=C(NC1CCCC1)c1ccc(N2CCSc3ncccc32)s1
",4.0593,0.8776976965530001,2.7092402254625205
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",2.4995,0.798986790903,2.8076542007012333
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",3.6875,0.592038653199,2.101454092500461
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",2.5202,0.864890549834,3.100430951333016
"CNC(=O)c1ccccc1NC(=O)Cc1ccc(N)cc1
",1.8096,0.753353103503,1.7147904261688058
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",2.80822,0.909789302935,2.7734160482241634
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",1.89348,0.78024900589,3.2296886737395187
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",3.42688,0.621225227368,2.2443355522476107
"C[C@H](NC(N)=O)C(=O)NCC(C)(C)c1ccc(Br)cc1
",1.8997,0.768262758733,2.620307110142436
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",3.13822,0.8453257527439999,2.0088443424515585
"C[C@H](c1ccccc1)N(C)C(=O)Cn1ccc(=O)c2sccc21
",3.2826,0.725706738707,2.8823334947807666
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",1.2981,0.766053415828,4.133588527544537
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",3.14642,0.929448912298,2.697299768274606
"C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)Cc1sccc1Br
",3.3510000000000004,0.837280473443,2.799063290541812
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",0.2069,0.72365689949,4.0456150944909055
"COc1cc(C)c(C(=O)N[C@@H]2CCCc3c2cnn3C)cc1OC
",2.5531200000000003,0.934228710206,2.741999939203291
"O=C(Cn1cnc2ccccc21)Nc1cccc(-c2cc[nH]n2)c1
",3.0651,0.600024799159,2.402647971920679
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",2.244,0.8416594315420001,3.6415591841937185
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",4.05154,0.647697232118,2.366348938860998
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",4.49072,0.645072681861,2.197788724022786
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",1.7864,0.794592247018,2.2314337971559692
"Cc1cc(OCC[C@H]2CCCC[NH2+]2)ccc1Cl
",2.53322,0.87661126515,3.7366095271712174
"CCS(=O)(=O)c1ccc(NC(=O)N(C)CCOc2cc(C)cc(C)c2)cc1
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"C[C@H]1CCCC[C@@H]1N(C)C(=O)CCS(C)(=O)=O
",1.4582,0.77727347894,3.1288006268370125
"CN(C)c1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)ccn1
",3.7254,0.718403339343,2.4082387623825223
"Cc1ccccc1Cc1nc(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)no1
",1.63052,0.845507128919,3.576090334307657
"N#Cc1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
",0.27348,0.849782453918,2.674711998178928
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",4.9939800000000005,0.412359591065,2.05950998550666
"O=C1NCCN(Cc2cccs2)[C@@H]1CC(=O)N1CCC(Oc2cccnc2)CC1
",1.9036,0.786339299728,3.0343779471917145
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",3.14582,0.807063204433,2.9306660772917934
"Cc1ccccc1NC(=O)Cc1ccccc1Cl
",3.82962,0.86406313501,1.4608941590235889
"COc1ccccc1N1C[C@H](C(=O)Nc2ccc(Br)cn2)CC1=O
",2.8443,0.8655753087899999,2.5106256939139016
"CCC1(CC)CCN(C(=O)c2ccc(Br)cc2O)C1
",3.807,0.889532168481,2.470192138790789
"CC(=O)Nc1cccc(NC(=O)COC(=O)c2ccc(N(C)C)c(F)c2)c1
",2.6456,0.757691419747,2.0117411385531985
"CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)Cc2ccc(C)nc2)C1
",2.47592,0.81404315604,2.952114587218391
"CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc2c1CC[NH+](C(C)C)C2
",2.74312,0.412912284656,3.690664908535599
"C[NH+](C[C@H](O)c1ccccc1Cl)C1CCC(CO)CC1
",1.4392,0.777976605697,4.111876268959321
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",3.5995800000000004,0.601389916832,2.3154024147010563
"CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O[C@@H](C)[C@H]1CCCO1
",2.4649,0.7733713386900001,3.5085960106490583
"Cc1occc1C(=O)NCC(=O)N(C)Cc1cccc(C(F)(F)F)c1
",2.99522,0.888672326458,2.2314283854979085
"CCC(=O)N[C@@H]1CCCN(C(=O)C[C@@H]2CCCN(C(=O)NCC(C)C)C2)C1
",1.9713,0.743114499425,3.0943892376037074
"CSc1nnc([C@@H]([NH3+])Cc2ccccc2)o1
",1.3172,0.8220277783679999,3.4260712787091627
"COc1cccc2sc(OC3CN(C(=O)C4(c5ccccc5)CCOCC4)C3)nc12
",3.6429,0.609408589024,2.6768761547541065
"O=C(COC(=O)c1cccnc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
",1.5514,0.540893172781,2.159166422459311
"CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1
",4.2937,0.6574679722919999,2.404523070118236
"[NH3+][C@@H]1CCCc2c1[nH]c1c(Cl)cccc21
",2.4406,0.686414620517,3.596469463426317
"COC[C@@H](O)C[NH+]1CCC(N[C@H]2CCOc3c(Cl)cccc32)CC1
",0.8078,0.717993355976,4.48230704965537
"COc1cc(NC(=O)Cn2cnc3ccccc3c2=O)c(OC)cc1Cl
",2.7058,0.739760279505,1.9924785937839964
"CCS(=O)(=O)CCN(C)[C@@H](C)c1nc(N)c2c(C)c(C)sc2n1
",2.3178400000000003,0.855433535945,3.3454045084581363
"O=C(Nc1ccc2[nH+]c(N3CCCCCC3)cc(C(=O)[O-])c2c1)c1ccc(F)cc1
",2.7892,0.716197911713,3.210416966548566
"O=C(Nc1ccccc1)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1
",3.5685,0.751408575535,2.4517183250209804
"CCNC(=O)NC[C@@H]1CC[NH+](Cc2ccc(OC)c(F)c2F)C1
",0.6973,0.732543434766,4.233534827585674
"NC(=O)c1ccc(CN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)C2CC2)cc1
",4.1802,0.6144303438800001,2.4049068928976087
"Cc1cc(Cl)ccc1NC(=O)CN1CCO[C@@H](c2ccccc2)C1
",3.66042,0.895311398303,2.3719044367822857
"COc1ccccc1C(C)(C)NC(=O)/C=C/SCc1ccco1
",4.0866,0.747684792449,2.8064299504886256
"Cc1n[nH]c2ncc(C(=O)NC3CCC([NH+]4CCCCC4)CC3)cc12
",1.37612,0.7971415503210001,3.758377685070215
"CCc1onc(C)c1NC(=O)c1cnc(-c2ccccc2F)s1
",4.06032,0.75390926447,2.5822564593643658
"Cc1c(C(=O)N[C@@H]2CCC(C)(C)C[C@@H]2C)cnn1C(C)C
",3.71702,0.896322974086,3.393242830263791
"C[C@H](CC(=O)NC1CC[NH+](CC(N)=O)CC1)C1CCCCC1
",0.2417,0.673195273047,4.106701614210335
"CCN(CC)c1ccc(CNC(=O)NNC(=O)Nc2ccccc2)c[nH+]1
",1.8828,0.597794102978,3.0561074520416227
"Cc1ccc(C(=O)CCC(=O)Oc2ccc(C#N)cc2Cl)cc1
",4.0886,0.453474180731,2.0064770325892187
"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)Nc2cccs2)CC1
",5.6683,0.561588838125,2.488381893647647
"C[C@H]([NH2+][C@H](C)CC(=O)N(C)C)C1CCC1
",0.6052,0.726768039116,4.292573199303331
"CS[C@@H]1CC[C@H](NC(=O)CCc2c(C)nn(CC(C)C)c2C)C1
",3.48884,0.809926660808,3.3502241476406187
"Cc1nn2cc(CCNC(=O)c3cc(C(C)C)no3)nc2s1
",2.18312,0.7812609374449999,2.8546126872115707
"C[C@@H](OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",2.0097,0.6369186832,2.5123901360615424
"O=C1OCC[C@@H]1Sc1nn(-c2ccccc2)c(=S)s1
",3.0708900000000003,0.636077165408,3.0821108955627565
"Clc1ccc(-c2nnc3sc(-c4ccncc4)nn23)c(Cl)c1
",4.2216,0.522488410778,2.349954366802141
"Cc1nnc([C@@H]2Cc3ccccc3CN2Cc2cccc(-c3ccccn3)c2)o1
",4.73962,0.487674527003,2.8813420532634826
"CCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(C)=O)c2)cc1
",3.83358,0.47902397557,1.9948993680447733
"CCOc1ccccc1CCNC(=O)N1CCCCCC1
",3.2134,0.8906238605329999,1.8133344148836184
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",2.74804,0.7843535793449999,2.1937121817713527
"Cc1ccc2c(c1)-c1onc(C(=O)Nc3ccc(Cl)cc3)c1CO2
",4.4481199999999985,0.7159664269830001,2.245585981247544
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",1.37972,0.910096666984,2.8207575603830186
"Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](c1cccs1)N(C)C
",3.29112,0.846769686443,2.7220156588753457
"C[NH2+][C@H](C1CCCCC1)[C@H]1CCO[C@]2(CCSC2)C1
",2.4308,0.8610614428419999,5.220292222216658
"CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C[NH+]1CCCCC1
",2.7382,0.740913735442,3.2588468409589018
"CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\Nc1cc(C)ccc1C
",4.16104,0.8286392852519999,2.2370883723023045
"C[C@@H]1[NH2+]CC[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2CCO
",-0.6592,0.7187082531300001,4.5113489930401185
"C[C@H]1CC[C@H](C(N)=O)CN1c1ncnc2sccc12
",1.7815,0.913766340842,3.2781937577517413
"CC(C)CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccccc2)C1=O
",-0.2399,0.8158778952240001,4.342002852053176
"Cc1cc(C(F)F)n2ncc(C(=O)N3CCC(C(=O)c4ccco4)CC3)c2n1
",3.30342,0.629667018613,2.698449219443578
"Cc1cccc(-c2cccc(O)c2)c1C(=O)[O-]
",1.73112,0.85598302378,2.3444757471433384
"CCOC(=O)Cn1cc(C#N)c2ccccc21
",2.07608,0.758811158417,2.0900771587636338
"Cn1c(=O)c2cc(C#Cc3ccccc3)nnc2n(C)c1=O
",0.4270000000000001,0.575309601293,2.5300365085515217
"NC(=[NH2+])c1ccc2ccc(C(F)(F)F)nc2c1
",0.718,0.579280674365,2.8493501938806904
"CC[C@@H]([NH2+]CC[C@H](C)[S@](C)=O)c1c(C)nn(C)c1C
",1.20854,0.8288632695899999,4.9798237007478505
"CCc1n[n-]c([S@@](=O)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1
",2.1498,0.8871136831540001,4.118044008749788
"COc1cc(NC(=O)Cc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc(OC)c1
",4.51996,0.465343149025,2.3316432808574743
"N#Cc1csc(C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)c1
",2.31278,0.868048697811,2.2731366479738337
"CC[NH+](Cc1csc([N+](=O)[O-])c1)[C@@H](C)c1cccc(O)c1
",2.5279,0.635335392192,4.284603819274778
"CC(C)(C)c1csc(C[NH2+]CC(C2CC2)C2CC2)n1
",2.9402,0.844452679251,3.751137109204991
"CC(C)c1csc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)[O-])C2)n1
",1.6348,0.826012008608,3.987604124554952
"Cn1ccnc1[C@H](NC(=O)c1ccccc1I)c1cccc(F)c1
",3.6832,0.618793312974,2.636975920158246
"COC(=O)Cn1cc(C[NH2+][C@H]2CCOc3cc(C)c(Cl)c(C)c32)nn1
",1.30854,0.816728459326,4.049648812590506
"Cc1cc2c(cc1C)O[C@@H](C(=O)N(CC[NH+](C)C)C[C@@H]1CCCO1)C2
",0.7590399999999999,0.8400801103910001,4.073513413041232
"CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1
",-0.166,0.7281289869349999,3.037507560383019
"Cc1cc(Cl)ccc1NC(=O)CCn1cccc1
",3.47872,0.879618635468,1.9813059237294703
"CCCOc1ccccc1NC(=O)C(=O)NC[C@@H]1CCC[C@@H]1O
",1.6911,0.701725400417,2.819937013236561
"Cc1ccc2oc(C(=O)Nc3ccc(C)c(C)c3)cc(=O)c2c1
",3.97056,0.7520422912420001,1.9425489075892168
"COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)nc2[O-])cc1
",2.89224,0.594101063803,2.616851037843928
"C=CCN(Cc1cccs1)C(=O)[C@H]1SCCc2ccccc21
",4.2933,0.731278705768,3.1913877261830383
"Cc1cc2nnc(SCC(=O)NCc3ccccc3)n2c2ccccc12
",3.59942,0.537397713433,2.0595788821762118
"COc1ncc(Br)cc1C(N)=O
",0.9516,0.8354953057879999,2.173058869100146
"CCCCNC(=O)NC(=O)CN1C[C@@H](C(=O)NC)Oc2ccccc21
",0.6259,0.666911445486,2.7706657356674302
"COC(=O)c1cc2cc[nH]c2nc1OC
",1.3581,0.761433478024,2.4517166352874327
"Cc1cc(NC(=O)c2ccncc2)n(-c2ccccc2F)n1
",2.96712,0.8002304232790001,2.017762917626317
"COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cn1
",2.2410400000000004,0.8038470281029999,2.236442176819988
"COc1ccc(OCc2nc(C)c(C)s2)c(N)c1
",2.92974,0.8549192373800001,2.174863425991914
"CC(C)(C)C(=O)NNC(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
",2.5777,0.6491645723780001,4.356282828246364
"O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)Nc1cccc(F)c1F
",1.487,0.723564306031,3.1245188612463046
"Cc1cc(O)c(C[NH+]2C[C@@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)O2
",3.28582,0.439543747725,4.359734206559497
"C=CCOc1ccc(OC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",3.3604,0.4647392652970001,3.077307209105287
"Cc1coc(-c2cc(NCc3cccc(O)c3)ccc2C)n1
",4.27614,0.723088447439,2.271228851692252
"CCOC(=O)c1cc2ccc(Br)cc2nc1C(=O)OCC
",3.3507,0.775144289046,2.128389243774345
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N2CCC(Cc3ccccc3)CC2)C1
",3.7305,0.826832183425,3.429314400533148
"COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1O
",2.6504,0.8703855366769999,3.405110351052045
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
",2.7620400000000003,0.6944684941570001,3.3171872021968003
"COc1ccc(C[NH+]2C[C@@H](C)CCC[C@@H]2C)cc1O
",1.9942,0.8798302860510001,4.371924461270345
"O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2ccc(F)cc2)cc1
",3.6859,0.737487448838,2.559497556852076
"CN(Cc1ccon1)C(=O)C[C@@]1(Cc2ccccc2)C(=O)N(C)c2ccccc21
",3.1802,0.64006676424,3.10964028159721
"COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC(C)C
",4.06032,0.531944491775,3.5636646955209446
"CNC(=O)c1ccc(CS(=O)(=O)[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1
",1.9949,0.8018600229530001,2.8390217627173038
"O=C(CCn1ccccc1=O)N[C@@H]1CCC[C@@H]1Cc1ccccc1
",2.766,0.8831155194679999,2.8519215742611994
"CC(C)CC(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1
",3.6012,0.834644029395,1.5589639149856684
"CCc1nn(C)cc1CNC(=O)N[C@@H](C)c1cccc(-n2ccnc2)c1
",2.7286,0.7124856339899999,3.0342009595514177
"COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1
",5.5091,0.49156540237,2.7228770717830653
"O=C(CCc1cccnc1)Nc1ccc(OCc2ccccc2)cc1
",4.2319,0.675941897798,1.6626458307712362
"CCn1cc(S(=O)(=O)N2CC[C@H](C)[C@H](O)C2)cn1
",0.2944,0.8789571571729999,3.264321464708935
"CCC(CC)N(C)C(=O)N[C@@H]1CCC[C@H](C)C1
",3.3951,0.7864333992470001,3.1438542054323304
"Cc1ccc(CC(=O)N[C@@H](C)c2c(F)cccc2Cl)cn1
",3.6024199999999995,0.913834517103,2.578583561378053
"Cc1csc([C@H](C)NC(=O)c2cccn2CCc2ccccc2)n1
",3.98672,0.712240876534,2.716485038788976
"CC(C)(C)c1cc(C[NH2+]C[C@H](O)C2CCOCC2)c(O)c(C(C)(C)C)c1
",2.8381,0.74730558463,3.882659373569833
"C[C@](O)(CNC(=O)CCS(C)(=O)=O)c1ccc(F)cc1
",0.5841,0.820513046752,2.7102653104327117
"CC1=NN(C(=O)[C@H](C)n2nccc2C)[C@@](O)(C(F)F)C1
",1.31442,0.920718085391,3.888550449966994
"C[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
",0.3659,0.755321387494,4.192429431296069
"COc1ccccc1/C=N/NC(=O)c1ccccc1OC
",2.4677,0.677034449203,1.7425843896629392
"COC(=O)[C@@H]1CCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C1
",-1.812,0.600171033152,3.178144262201731
"Cc1nc(Nc2ncnc(Nc3ccc(C(C)C)cc3)c2N)sc1C
",4.74274,0.585857575148,2.366979148264553
"C=C(C)COc1ccccc1C(=O)Nc1cccc(NC(=O)CC)c1
",4.2423,0.712111414126,1.9048064010118055
"CCCC[C@@H](O)C1(C[NH3+])CCC(C(C)(C)C)CC1
",3.0021,0.7721517983920001,3.8465175353728114
"Cc1c([C@@H](C)[NH2+]C[C@]2(O)CCOC2)nnn1-c1ccc(F)cc1
",0.49062,0.857306697259,4.133110504360822
"CCc1nn(CC)c(C[C@@H]([NH2+]C)[C@H]2CN(C)CCO2)c1Br
",0.6628,0.8256378855859999,4.402907267550642
"CCN1CCO[C@H](C(=O)Nc2nnc(Cc3ccc(C)cc3)s2)C1
",2.09652,0.901583659519,2.7889024300933247
"Cc1cc(C)c(Cc2ccccc2)cc1O
",3.59984,0.785775363323,1.7479177061175637
"O=C(CSc1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
",4.567,0.6863512372249999,2.6297685927716827
"CCC[C@@]1(C)CCC[NH+](Cc2nc([O-])c3oc4ccccc4c3n2)C1
",2.4347,0.792566567675,4.785113358096176
"CNS(=O)(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1
",0.50124,0.8928343186100001,2.225524895648295
"CCc1nc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1
",0.0615,0.8701223434,2.440559201984845
"CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N[C@H](C)c1ccc2[nH]c(=O)[nH]c2c1
",2.081,0.533081881191,3.069626776065247
"CS[C@H](C)C(=O)N1CC(=O)Nc2cc(Br)ccc21
",2.4857,0.906035257277,2.9948280730494212
"O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1
",3.0036,0.930705641581,1.705855856889917
"COC(=O)c1cc(-c2ncccc2C(=O)[O-])cs1
",0.9602,0.780807813085,2.823148656761145
"Cc1cnc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cn1
",1.44632,0.796033343927,3.0302258351898974
"COc1cc(C(=O)N(C)Cc2ccc(Cl)s2)ccc1OC(F)F
",4.2837,0.738747529167,2.1965837290177888
"O=C1OC(c2ccc(Br)o2)=N/C1=C/c1coc2ccc(Cl)cc2c1=O
",4.1464,0.441765286057,2.8401894810303787
"C=CCN(CC(=O)[O-])C(=O)N1CCC(CC)(CC)C1
",0.8564,0.6808538269329999,3.422845323615016
"CC(C)N(C[C@@H]1CCCCO1)C(=O)c1cccc(F)c1F
",3.3845,0.8357342338429999,2.6904915189377347
"O=[N+]([O-])c1ccc(Sc2nnc3n2CCCCC3)nc1
",2.4589,0.6370597718550001,2.5674279969829503
"CSCCc1ccc(NC(=O)C(=O)NC2CCC(O)CC2)cc1
",1.9503,0.722348787145,2.2100888853998697
"C[NH+](C)[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccs1
",1.9253,0.61797254452,3.5327878988382477
"Cc1ccccc1[C@H](CC(=O)NCc1ccc(C#N)cc1)NC(N)=O
",2.2826,0.754161281412,2.5326325488542434
"CCn1c(S)nc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1=O
",3.4461,0.540309477487,2.393138637072809
"C/C(=N/NC(=O)C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1
",3.1815,0.429498128967,2.199790119211416
"O[C@@H](C[C@@H]1CCCCC[NH+]1CC1=CCCOC1)c1cccs1
",2.3458,0.816982213804,4.955261806717782
"CC[NH+](C[C@@H]1CCCO1)[C@@H](C)c1ccc(C(=O)[O-])o1
",-0.2121,0.799762470991,4.994753198570781
"C[C@@H](NC(=O)N(C)CCc1ccc(F)cc1)C(C)(C)C[NH+](C)C
",1.5688,0.791892365229,3.680844609340859
"Nc1cccc(SCc2c(Cl)cccc2Cl)c1
",4.8679,0.6146819120120001,1.9908752356867099
"Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)n1-c1ccccc1
",5.094119999999998,0.420573264446,2.6543357798650633
"Cn1cc(C(=O)NCCOc2ncc(Cl)cc2Cl)c(C(C)(C)C)n1
",3.2282,0.806991902794,2.5794107921556986
"CC(C)c1ccc(C(=O)N2CCC(OCc3cccnc3)CC2)c(=O)n1C
",2.7251,0.808901324642,2.5207674598137317
"COc1ccccc1O[C@@H](C)CNC(=O)c1c(C)nn(C)c1OC
",1.94302,0.8428313707870001,2.756839371412873
"CSCCC(=O)N1CC[C@H]2CN(C(=O)c3cccnn3)C[C@H]21
",0.9026,0.8370605685070001,3.419508830754641
"CC(=O)Nc1nc(C(=O)N2CCC[NH+](C(C)C)CC2)cs1
",0.2407,0.860708484785,3.9196599539509975
"COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)NCc4ccc(F)cc4)cnc23)c1
",2.8661,0.516450452465,2.3302907665394588
"COc1ccc(-n2c(SCC(=O)[O-])nc3sc4c(c3c2=O)CCN(C)C4)cc1
",1.2857,0.462649639388,2.733804234049225
"COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)c(OC)c1
",2.7629,0.7003284644840001,2.5542772232098137
"Cc1c(-c2nc(-c3cnccn3)no2)cnn1-c1cccc(Cl)c1
",3.34112,0.55895764413,2.4820297270669425
"COc1ccc(Cl)c(NC(=O)c2cnc(Cc3ccccc3)s2)c1
",4.6482,0.689948687807,2.017991332418111
"C[C@H](c1nccs1)N(C)C(=O)c1coc(COc2ccccc2F)n1
",3.6824,0.651537017374,2.9985608076377126
"NC(=O)CSc1ccccc1NCc1cccc(C(=O)N2CCCCC2)c1
",3.5022,0.701540844531,2.0675656068084347
"Cc1ccc(C)c(C/C([O-])=N/S(=O)(=O)c2ccccc2F)c1
",2.13274,0.642289571499,2.673918741802142
"CCOc1ncnc(N[C@@H](COC)C(C)C)c1N
",1.5404,0.774896352043,3.0326167700666886
"Cn1nc(C(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)ccc1=O
",2.8845,0.697395047941,2.244857019163529
"N#Cc1nc(NCCC2CCN(c3cc[nH+]cc3)CC2)ccc1Cl
",3.13938,0.893859613185,3.4202807160779307
"CN(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
",2.7894,0.869625264295,1.8541706907281483
"CCN(C)S(=O)(=O)N[C@H](Cc1ccccc1)c1cccs1
",2.818,0.845581309119,2.7666843706214106
"CN(CC(=O)NCCc1ccccn1)S(=O)(=O)c1ccc(F)cc1
",1.2001,0.822852014413,1.9917779245411091
"CC[C@@H](C)[C@H](NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1)C(N)=O
",1.49402,0.8244849407279999,3.1468718422590705
"CCC[C@@H](C)NC(=O)[C@H](C)Sc1nnc(C)n1-c1ccccc1C
",3.66954,0.7562672993,2.899721674161299
"COc1cccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c1OC
",2.1091,0.796286479383,2.304481598945
"C[C@H]1CC[C@H](n2c(CCCl)nc3cnccc32)[C@H](C)C1
",4.2098,0.761725326816,3.5850401558536364
"CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1
",2.7478,0.65344938962,2.6420730212176995
"CCn1c(Cn2nnn(-c3ccccc3Cl)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
",1.7506,0.435816013659,2.580934472833168
"Cc1ccc(S(=O)(=O)N2CC[C@@H](c3nnc(-c4ccc(C)nc4)o3)C2)cc1
",2.9266400000000004,0.6809914743529999,2.762575686104034
"O=c1c2ccsc2ncn1C[C@H](O)COc1ccc(F)cc1
",2.037,0.784894804126,2.647771483051171
"CC(C)(C)c1cc(N)n(-c2cccc(C(F)(F)F)c2)n1
",3.7708,0.839766675384,2.2970493222419446
"CC(C)c1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12
",4.4958,0.469023594576,2.9496041497622936
"CC(C)(C)c1csc(CCNC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)n1
",2.6668,0.926551250168,4.409242425259519
"CC(C)C[C@@H]1C[NH+]=C(N)N1c1ccc(Br)cc1
",1.0791,0.888290559127,3.7834243172443665
"Cc1cccc(C)c1NC(=O)C(=O)[C@@H](C(=N)c1ccccc1)c1ccccc1
",4.66291,0.467504084016,2.7337686486881565
"O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2
",3.7542,0.726241456224,3.480633268085887
"COc1ccc(C(=O)/C=C\c2ccccc2)cc1
",3.5913,0.585740673839,1.5280660177078909
"Cc1csc(CNC(=O)C[C@@H]2C(=O)NCC[NH+]2Cc2ccc(F)cc2Cl)n1
",0.8338200000000001,0.669332393042,4.255182516955935
"C/[NH+]=C(/NCc1coc(-c2ccccc2)n1)N[C@@H]1CC[C@@H](SC)C1
",1.3713,0.570354969145,4.0299582775579035
"Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3Br)n2N)cc1
",3.13832,0.45567735774,2.1101045414387123
"Cc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=[NH+][C@@H]2c1ccccc1
",1.02342,0.691377105026,3.6946516228255404
"CCn1ncc(CNc2ccccc2C(=O)[O-])c1C
",1.18702,0.8849155074789999,2.5755955327843143
"CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(OC)c3OC)[C@@H]2C1
",2.58564,0.7603802077449999,3.760275437742044
"COc1cccc2cc(C(=O)Nc3ccc(O)cc3)c(=O)oc12
",2.7595,0.570140249793,1.935140483033006
"COC(=O)[C@H](C)N(C(=O)COc1ccccc1C)C1CC1
",1.92632,0.755895173348,2.6042479059264263
"CCOCCN1C(=O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1
",4.0413,0.542540250887,2.4262369677395856
"COc1ccc(NC(=O)C[NH+]2CCN(CC(=O)N3CCCC3)CC2)cc1
",-0.5434,0.743008488072,3.0425082586944288
"CC(C)CS(=O)(=O)N(C)CC(C)(C)O
",0.6749,0.75847678674,2.835557508769062
"CC(C)C(=O)Nc1cccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c1
",3.6742,0.665187432732,2.2537026235740285
"CCOC(=O)[C@H](C)Sc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SCC2
",3.54124,0.431651438819,3.112722944998404
"Cc1c([C@@H](C)NC(=O)c2ccc[nH]c2=O)cnn1-c1ccc(F)cc1
",2.49912,0.764837410701,2.706389911491605
"CC[NH2+][C@@H](Cc1ncnn1C(C)C)[C@H]1C[NH+](C)CCN1C
",-1.8179,0.690294341233,5.604045518239057
"CCNC(=O)NC[C@@H](OC)c1ccc(F)cc1
",1.8323,0.8301868389270001,2.495369652759916
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc2oc(C(=O)[O-])c(C)c2c1
",2.05792,0.845421411164,3.1330708399443408
"COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1
",1.9084,0.480328948425,2.226329756686061
"Cc1ccc(CC(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc1
",3.22502,0.899009899158,1.9256416207920264
"C[C@H](NC(=O)c1cc(N2CCCC2=O)ccc1Cl)c1ccncc1
",3.3528,0.908236859055,2.550380445045123
"C[NH2+]C[C@H](C)C(=O)N(C)[C@H](C)Cc1ccccc1OC
",0.9139,0.8184739712360001,3.7449452250032778
"c1ccc(-c2nnc(C[NH2+]C3CCCCC3)o2)cc1
",2.1327,0.91706344562,3.085761494131804
"CCc1cccc(C)c1NC(=O)Nc1ccc(Cl)cc1
",4.85482,0.7960110802529999,1.6726292569298984
"CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1
",1.2945,0.859060085498,1.9967309002865417
"O=C(NC[C@@](O)(c1ccccc1)C1CC1)C(=O)NC1CCCC1
",1.4592,0.7269023999600001,2.831462725549997
"Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)N1CCSCC1
",3.59032,0.8539467077159999,2.6846216960450797
"O=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1ccc(F)c(F)c1
",5.2461,0.598613613738,2.1341687826029543
"C[C@](O)(CNC(=O)NCc1cccc(C(F)(F)F)c1)c1ccco1
",3.0053,0.773722593574,2.9762883224618246
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)NC[C@@H]1CCS(=O)(=O)C1
",0.7249,0.81596096396,3.7753946917113854
"Cc1occc1-c1cc2[nH]c3c(c(=O)n2n1)CN(Cc1ccc(N2CCOCC2)cc1)CC3
",2.98592,0.5151536503499999,2.9926970327097777
"CSc1cccc(NC(=O)c2coc(NC(=O)c3ccco3)n2)c1
",3.4941,0.6729074284569999,2.383329125060252
"COCCCn1cnnc1S(=O)(=O)[C@@H](C)c1cccc(C)c1
",2.1579200000000003,0.732494528344,3.149919240212042
"C/C(=C\C(=O)NNC(=O)c1ccc(Br)s1)C(C)(C)C
",3.264,0.627975500441,2.781821558909133
"Cc1nn(C)c(=O)c(C(=O)N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c1C
",1.62344,0.887511180725,3.3700765014930827
"Cc1cc(Br)ccc1C(=O)N[C@@H]1C=C[C@H](CO)C1
",2.4243200000000003,0.842508184239,3.3087488556037545
"COC(=O)[C@@H](C)[NH+]1CCC(C)CC1
",-0.1373,0.6278569318230001,4.6800056780710415
"COCCn1nc(/C([O-])=N/S(=O)(=O)Cc2ccc(C#N)cc2)ccc1=O
",-0.60172,0.484478626152,3.033146797155968
"CCN(CC)c1ncnc2c1cnn2CC(=O)Nc1cccc(C)c1C
",2.92804,0.73155129992,2.406213051107496
"Cc1ccc(C(=O)NC(C)(C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1
",3.60592,0.72129547027,2.41784943470363
"O=[S@@](Cc1ccc(F)cc1)Cc1nnc(-c2ccccc2F)o1
",3.4637,0.7014267837549999,2.8265232634736126
"O=C(Nc1c2ccccc2nc2ccccc12)c1ccco1
",4.2333,0.538870849665,1.8831901027488875
"C[C@@H]([C@@H](C)[NH+](C)Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1)S(C)(=O)=O
",1.7274,0.8237161946610001,4.300402186486323
"COc1ccc2sc(OC3CCN(C(=O)c4cc(-c5ccco5)n[nH]4)CC3)nc2c1
",3.9716,0.502978401559,2.680870885885044
"CCOc1ccc(OCC)c(NC(=O)c2cccc(Cl)c2Cl)c1
",5.0431,0.757927848012,1.8352455422046037
"O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(CN2CCOC2=S)CC1
",1.8743,0.711537225193,2.5324867649544256
"COc1ccccc1[C@H]1CCCN1C(=O)NCc1ccc(C(=O)N(C)C)cc1
",3.4437,0.844821124368,2.4684798463512525
"Cc1cccc(-c2nc(N)cs2)c1
",2.70072,0.7471614067,2.111949105518182
"CCC(CC)C(=O)Nc1ccc(C(=O)Nc2c(C)cccc2C)cc1
",4.93044,0.75082635021,1.857985015440855
"C[C@@H]1CCC[C@@H](C)C1NC(=O)[C@@H]1CSC(=O)N1
",1.7523,0.797060611665,3.824756848065524
"O=C1C[C@H](c2ccc(F)c(Br)c2)[C@@H]2C(=O)N=C(SCc3ccccc3)N=C2N1
",4.0360000000000005,0.724939142182,3.744520628120657
"CCCNC(=O)[C@@H](C)SCc1nc(-c2ccsc2)no1
",2.946,0.8433614239820001,2.9133751416144413
"Cc1cc(=O)n(CC(=O)Nc2nc(C)n(C)n2)c2ccccc12
",1.38554,0.800566306926,2.405590253743064
"CCC[C@H](NCc1nncn1C1CC1)c1ccc(Cl)c(Cl)c1
",4.5508,0.769243243669,2.9430641452277038
"CCc1[nH+]ccn1CCN1CCN(C(=O)c2cccnc2OC)CC1
",0.7262,0.788076793857,3.1901050823304886
"CCc1ccc([C@H]([NH3+])[C@@H]2CN(CC)CCO2)cc1
",1.2527,0.88252578588,3.5487172537938
"CCc1nc(C)c(C(=O)Nc2ccc(Oc3cnccn3)cc2)s1
",3.84852,0.739092499938,2.270619426063597
"CC1(C)CC(=O)C=C(/C=N/c2cc(-c3ccccc3)n[nH]2)C1
",4.0945,0.8338594292779999,3.1029013791647784
"Cc1cccn2c(=O)c(C(=O)NC[C@@H](C)CN3CCOCC3)cnc12
",0.70102,0.879227439955,2.8356578823939422
"CCCc1c(C(=O)N[C@@H](C)c2ccc(N3CCCC3=O)cc2)[nH]c(C)c1C(C)=O
",4.096019999999998,0.6667909213000001,2.8682474155175064
"NC(=O)c1ccc(N2CCC[C@H]2[C@@H]2CCC[NH2+]2)nn1
",-0.7299,0.7849841049899999,4.378662708800692
"COc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3OC)CC2)c1
",1.4359,0.8162007866709999,3.3927069548353033
"Cc1noc(C)c1CCC(=O)N1CCCC[C@@H]1c1nccs1
",3.43434,0.847984001527,2.9418352193149047
"CC1=C(c2nc3ccccc3s2)[C@H](c2ccc(O)cc2O)[NH+]=N1
",2.7262,0.6745935583939999,3.717512773963123
"Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc([C@H](C)O)cc4)c3N2)cc1
",5.15742,0.49956177792,3.721221643958077
"O=C(NCc1ccc(Br)s1)c1ccc([O-])nn1
",1.3042,0.936904149296,2.9451521587636336
"Cc1cc(CSc2nnc(Cc3csc(C)n3)o2)no1
",3.01404,0.663129707473,2.6991526654179623
"COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1
",2.7722,0.5645395585440001,2.5822791035516945
"COc1cccc([C@@H]2C=C([C@@H]3Cc4cc(Cl)ccc4N3)N=[NH+]2)c1
",2.8568,0.904118660888,4.086893886856627
"CCCC[NH2+][C@@H]1CSCC(C)(C)C1
",1.8816,0.693075653883,4.96629666708203
"CC[C@](C)([C@@H](O)C[C@@H]1Cc2ccccc21)[NH+](C)C
",1.3905,0.8171002788959999,4.4302240796045735
"Cc1ccccc1C(=O)N[C@H](C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)C(C)C
",3.3556,0.7452239028290001,2.577394044084526
"Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)ccc2n1-c1ccccc1
",4.40762,0.464085693858,2.0949517805254736
"COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1cccc(Cl)c1
",5.1772,0.538977692201,3.2814876515056937
"O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CC[C@H](Nc2ccccc2)C1
",3.0583,0.803466780193,2.623082019589905
"CCn1nc(C(=O)NNC(=O)c2ccc(Br)o2)c2ccccc2c1=O
",1.8467,0.651629410248,2.2915314559568607
"CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)c2ccccc2Br)C1
",3.826,0.8175204398520001,2.519356853930356
"Cc1cc(C)c(C[NH2+]CCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)c1
",1.11426,0.787994322167,4.024435488039728
"C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
",2.0806,0.760558282609,2.6771462970681768
"COc1ccc([C@H]([NH3+])CCC2CCCC2)cc1C
",3.25702,0.838980946525,3.125946551209916
"CN1CCC(=O)Nc2cc(C(=O)OC[C@@H]3Cc4ccccc4O3)ccc21
",2.6255,0.857636019698,2.8798205603830187
"CN(C(=O)C[NH+]1CCSC(C)(C)C1)C1CC1
",0.0175,0.7770970427959999,4.7832157680923775
"CN(C(=O)c1ccncc1C#CC[NH3+])C1CC1
",-0.0906,0.743801468465,3.2483084803675606
"COc1ccc(C(=O)N[C@H](C)c2nc(-c3ccccc3OC)no2)cc1
",3.2448,0.720261620858,2.3995344314848883
"Cc1c(F)cccc1NC(=O)N[C@H]1CCC[NH+](C)C1
",0.93272,0.7434103896590001,3.991496079957837
"CC(=O)N(C)c1cccc(NC(=O)c2cccc(C[NH+]3CCCC3)c2)c1
",2.1003,0.869373652716,3.2045400923742635
"C[C@H]1CCC[C@H](NC(=O)CCn2c([S-])nnc2-c2cccs2)[C@@H]1C
",3.2434,0.815424327708,3.8781724299916323
"CC(C)Cc1ccc(C(=O)C2CCN(C(=O)/C(C#N)=C/c3ccco3)CC2)cc1
",4.5065800000000005,0.395194468903,2.4541401560428024
"O=C(Cn1c(-c2ccccc2)cc2ccccc21)N=c1[nH]cc[nH]1
",3.092,0.591683098002,2.816642121433139
"CSCC[C@H](C)NC(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.5403,0.813495805036,3.449531586555528
"CC[C@](C)([C@@H](O)Cc1ccc(OC)c(F)c1)[NH+]1CCCC1
",1.5851,0.843163095968,4.338128752961781
"CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)[C@@H]1COCCO1)C2
",2.1598,0.722358655738,4.636374431389712
"C[C@]1(CO)CCC[NH+](Cc2cccc(NC(=O)c3ccccc3Cl)c2)C1
",2.7696,0.7501510954989999,3.852526486643068
"c1nc2cc3c(cc2[nH]1)OCCCO3
",1.7242,0.692987647923,2.414730036241588
"O=[S@](C[C@@H]1COc2ccccc21)c1ccc(F)cc1
",3.1095,0.849714733413,3.1917628486608334
"COc1ccc(OC[C@H](O)CNC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1
",2.6805,0.757837580529,2.7282120497403977
"CC[C@H](Sc1ccncc1)[C@H]([NH3+])c1ccccc1
",2.9355,0.8311674404880001,3.5530768082664768
"C[C@@H](NC[C@@H]1C=NN=C1c1ccc(F)cc1)c1nc2ccccc2[nH]1
",3.4575,0.7337650164120001,3.5628273465050264
"CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)COc1cc(C)c(Cl)c(C)c1)[C@H]2C(=O)[O-]
",1.84154,0.547474224424,4.779961075191356
"CC/C=C(/C)C(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",3.363,0.8185169899,3.947651534789033
"O=C(c1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1
",2.173,0.832487864429,2.0486628843574124
"Cc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1
",2.86052,0.723794131858,1.9811545431204536
"C[C@H](O)c1ccn(CC(=O)Nc2cccc(Br)c2)c1
",2.9426,0.900560029948,2.790942145067969
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C2CCCCC2)c1C
",5.55434,0.371975324634,3.1050131405695023
"COc1ccc(F)c(NC(=O)NCCC[NH+]2CCC[C@H](C(N)=O)C2)c1
",0.1261,0.538293412927,3.972547259195076
"Cc1nc([C@@H]2CCCN(C(=O)N[C@@H]3CCc4ccccc4C3)C2)no1
",2.82452,0.906237550649,3.1746684423954368
"C=C(C)C[C@@H]([NH2+]C)c1ccc(F)c(C)c1
",2.33462,0.732243902207,3.898691958954045
"O=C(C1CC1)N1CCC[C@@H](CNc2ccnc(C(F)(F)F)n2)C1
",2.5559,0.92089895491,2.970660872739346
"CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1
",3.9624,0.4547112383120001,2.2995770191635287
"CN(Cc1ccco1)C(=O)CNc1cc(Cl)cc(Cl)c1
",3.6569,0.891725572236,2.1953339272595684
"CCCN(CC1CC1)C(=O)[C@H](C)S(=O)(=O)c1ccc2ccccc2n1
",3.0456,0.752371720257,3.043351631510716
"CCO[C@@H]1C[C@@H](NC(=O)Cc2cccc(OCC#N)c2)C12CCC2
",2.59538,0.8327305356620001,3.7811863452452
"CC[C@@H](C)NC(=O)c1csc(COc2ccccc2C(C)C)n1
",4.3738,0.784068251775,2.570857507354731
"Nc1ccc(S(=O)(=O)NCc2ccccc2F)cc1
",1.8864,0.845228110891,1.7682628767610922
"Cc1c(NC(=O)Cn2nnc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
",1.22802,0.57118332351,2.243303758294209
"CCOC(=O)N1CCC([NH2+][C@@H](C)c2ncnn2CC)CC1
",0.5433,0.8771173807889999,3.9168045792263655
"C[C@H](NCCc1nc2c(F)cccc2n1C)c1ccc(F)cn1
",3.1398,0.7755748916670001,2.9154321930056177
"CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2ccncc2)cc1
",4.1774,0.457873265274,2.294474785874197
"CC(C)[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(=O)[O-]
",1.5946,0.704544812967,3.09015481238316
"CC(C)(C)C(=O)Nc1ncccc1O
",1.7718,0.721020716391,2.137176219787772
"O=C(C[NH+]1CC[C@@H](O)C1)Nc1cc(F)ccc1F
",-0.4472,0.713266391894,4.237546086372984
"CN(Cc1ccncc1)C(=O)NCCC(c1ccccc1)c1ccccc1
",4.4452,0.648285501101,2.0466671497640188
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCC[C@H](C)CC1
",3.35072,0.892238751604,2.3832164702668184
"O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1cccs1
",2.7144,0.686751013971,3.2390202167317463
"CC(C)c1nc(N2CC[NH+](C(C)C)CC2)sc1C[NH3+]
",0.1217,0.846904123219,4.6071888843529205
"CCCNc1cccc(Cc2nccn2CCC)[nH+]1
",2.5199,0.828845905726,3.597471041426616
"CCN(CCC(=O)[O-])C(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1
",-0.6908,0.6509190422600001,3.7836566908958735
"CCSc1nc2nccc(-c3ccncc3)n2n1
",2.2983,0.674915539351,2.5097364709846577
"CC1CCC(N(C)C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1
",2.117,0.92736487205,2.327660027385434
"CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)NCC(C)(C)c1cccs1
",2.7362,0.796109127334,3.1322484623219635
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",4.7229199999999985,0.646903978503,2.006030082330488
"COc1ccc(NC(=O)CSc2nnc(C)n3c2cc2sccc23)cc1OC
",4.00042,0.46370323361,2.4991923523549704
"CN1C(=O)N[C@H](c2ccccc2)C2=C1CN(CCc1ccccc1)C2=O
",2.7217,0.920067818638,2.699844560383019
"CC1CCC(N2C[C@H](C(=O)NCCCn3nc4ccccn4c3=O)CC2=O)CC1
",1.4295,0.75214151015,3.0194084002255703
"C[C@@](COc1ccccc1)(NC(=O)CN1CSCC1=O)C(=O)[O-]
",-0.7769,0.733017288195,3.3240298631239615
"C[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1
",3.1541,0.7509403438689999,2.9024280068344783
"CCCn1cc(C(=O)NCc2cc(CC(C)C)on2)c(C)n1
",2.71802,0.8492387820730001,2.5697510999358126
"COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl
",5.3902,0.408744314004,2.0777032903812813
"CC(C)c1n[nH]c(=S)n1CCNC(=O)C(C)(C)c1ccccc1
",3.15809,0.787722464421,2.517056256490317
"O=C(C[C@@H]1S/C(=N\C2CC2)NC1=O)Nc1cccc(C(F)(F)F)c1
",2.784,0.865319690344,3.285919790993293
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",0.95592,0.8940932344320001,4.167348229813066
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCC(C)C)c1
",2.242,0.835622241091,2.0275260097066514
"CCc1cnc2c(c1SCc1cccc(F)c1)c(=O)n(C)c(=O)n2C
",2.6260000000000003,0.670055140631,2.485181670959252
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",2.8375,0.52045511213,2.1877964333306057
"CCCCC[NH+]1CCC[C@@H](C(N)=O)C1
",-0.0432,0.617342412646,4.725221257907529
"CCN(CC)C(=O)C1CCN(C(=O)N[C@H](c2nc(C3CC3)no2)C(C)C)CC1
",2.9341,0.764584032041,3.0808322939037
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",3.159,0.8381668285089999,2.752799171612674
"C[C@@H]1C[NH+](CC(=O)Nc2cc(Cl)ccc2F)C[C@@H](C)S1
",1.8263,0.897595537833,4.315356693534747
"COc1ccc(C)cc1CSC[C@@H](O)CO
",1.59002,0.802201800699,2.60087252528867
"C[C@@H]1C[C@@H](C)CN(C(=O)CNc2cccc(-c3nnnn3C)c2)C1
",1.7935,0.932508633966,3.1027850842805917
"Cc1nc(C)c(C(=O)NC[C@H](C)Cc2cccs2)o1
",2.9615400000000003,0.905764201726,3.0386628997849487
"COCCCCNC(=O)c1ccccc1F
",1.9821,0.7556936424089999,1.5889853984252564
"Cc1nc(N2CCCC2)c2c(C)c(C(=O)NCCc3ccccc3)sc2n1
",3.88084,0.706065707238,2.1983833582877264
"CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O
",3.11,0.589321814181,2.5205258653215084
"CN(CC1CCC1)C(=O)NCc1cc(F)cc2c1OCOC2
",2.6337,0.92699569952,2.610989610288493
"CC1(C)[C@@H](NC(=O)CCOC[C@@H]2CCCO2)[C@@H]2CCO[C@@H]21
",1.5018,0.762257942841,3.95216978028204
"CC[NH+](Cc1cccc(C)c1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1
",1.56794,0.593169614918,4.37613074738123
"C[C@H]1CC[C@@]2(C[NH+]=C(N)N2C)C[C@@H]1C
",-0.478,0.570972507112,5.568799919907705
"CC(=O)N[C@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)cc2[O-])C1
",0.8257,0.906163181647,3.105408373030067
"Nc1c(Nc2cccnc2)nc[nH+]c1N1CCc2ccccc21
",2.3107,0.776995699189,3.2000599087204407
"CCC[C@@H]1CC[C@@H](C#N)[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1
",1.84798,0.865628398957,5.225256574935626
"Fc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccncc2)cc1Cl
",5.2733,0.58358956285,2.0344214894636607
"CS[C@H]1CCCC[C@@H]1[NH2+]CC(C)(C)[C@H](O)C(C)C
",2.2671,0.781056023872,4.844543683215248
"Cc1cccc(NC(=O)Cc2cccc(NC(=O)c3nccc4nc[n-]c34)c2)c1
",3.32892,0.540005107478,2.8762616248179285
"COc1ccc(NC(=O)N2C[C@H]([NH+](C)C)[C@H](SC)C2)cc1
",0.7874,0.8783438365430001,3.9128250394339306
"CC(=O)c1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1C
",3.30322,0.8148462491949999,2.385374937808999
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",4.5312,0.590663080478,3.055439873003269
"O=C(NCc1ccco1)[C@H]1CSc2nccc(=O)n2C1
",0.8746,0.862396783293,3.2452387602100004
"CC1(C)CCCN(C[C@H](O)Cn2cccn2)c2ccccc21
",2.822,0.937292880494,2.984191263270951
"CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[NH3+]
",0.0269,0.728966768999,3.686701484081659
"CCOC(=O)Nc1cccc(OCc2ccc(F)cc2)c1
",3.9731,0.874126028695,1.6383274665860164
"CCc1c(C(=O)N2CCN(CC)CC2)c(CC(C)C)nn1-c1cccc(C)c1
",3.71932,0.742948132086,2.429873225136035
"C[C@@H]1CCCCN1c1ccc(C(F)(F)F)cc1NC(=O)c1ccco1
",4.9295,0.8154926123039999,2.6934813400630344
"CN(CCc1cccc2ccccc12)C(=O)Cc1cccc(OCC#N)c1
",3.98578,0.619276461476,2.150747263613169
"NC(=O)NC[C@@H]1CCCCN1c1c(F)cc([N+](=O)[O-])cc1F
",1.9002,0.658290233686,2.9987633511830385
"C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
",3.9411,0.6117605270409999,2.4918644319825223
"CC(C)Cn1ccnc(NCCCc2nc3ccccc3s2)c1=O
",3.5537,0.651183028737,2.4021839745585805
"CCc1nc(C[NH+]2CCC[C@H](N(C)CCn3cccn3)C2)no1
",0.0078,0.8009343367209999,4.540088835191873
"CCOC(=O)[C@@H]1[NH+]=c2ccccc2=C1NC(=O)C12CC3CC(CC(C3)C1)C2
",-0.2271,0.74700972119,5.001467973672341
"C=C(CC)COc1ccc(C[NH2+]C(C)C)nc1
",1.8984,0.737578786769,3.5451199369960387
"CCC[C@@H]1C[NH+](Cc2cc(OC)c3c(c2)OCO3)C[C@H]1C(=O)[O-]
",-0.3952,0.800853054342,4.809631831972314
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",2.3326,0.778144690018,2.9757824455345467
"NC(=O)c1cc(OC2CC[NH+](CCC3CCCC3)CC2)ccn1
",1.1869,0.837772685365,3.59545205770403
"CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2
",2.6775,0.638240991556,3.082408839501875
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",0.97738,0.875389213172,3.5470184214931777
"CCCN(Cc1ccccc1)C(=O)NCc1cccc(S(N)(=O)=O)c1
",2.4558,0.792842939889,1.9702255218909297
"CNC(=O)[C@@H](C)CN(C)C(=O)c1c[nH]nc1-c1cccc(OC(F)F)c1
",2.1322,0.788810656327,3.3388380858434745
"Cc1cccc(CCC(=O)O[C@H]2CC[C@H](S(C)(=O)=O)C2)c1
",2.43652,0.783609668992,3.0467815381076706
"CC(=O)N[C@@H](C)c1cccc(OC(F)F)c1
",2.4851,0.860100321939,2.3716021723857583
"CCC[C@H](NC(=O)c1cc(C(C)C)no1)C(=O)OC
",1.8695,0.801495701969,2.7999864035841457
"O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccs1
",3.7718,0.602120771268,3.7633567907994334
"C[C@@H](CNC(=O)CCCn1cncn1)[NH+]1CCc2sccc2C1
",0.2657,0.781937421215,4.375879650346868
"CC(C)[C@@H]([NH2+]C[C@@H](C)N1CCN(c2ccccc2)CC1)c1cccnc1
",2.5528,0.829319239623,3.611372765229348
"Cc1ccsc1CNC(=O)CN1CC[NH+](CCCO)CC1
",-0.74438,0.649247297839,3.6715059281244775
"CC(C)(C)OC(=O)NCC1(NC(=O)[C@@H]2CCCc3ccccc32)CCCC1
",4.0602,0.806721765934,3.0221672918666918
"c1ccc(CN2CCc3[nH+]cnc(NCCn4ccnn4)c3CC2)nc1
",0.5951,0.712903249243,3.489401678812773
"CCn1cc(NC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cn1
",1.506,0.756881726021,4.112223785339806
"CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2csc3ccccc23)cc1
",3.5622,0.505717313719,2.3007205326670324
"COc1cc(OC)cc(C(=O)N[C@H](C)c2ccc(C#N)cc2)c1
",3.06648,0.910113113482,2.3264036612008847
"O=C(Cc1noc2ccccc12)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
",5.1712,0.372152196806,3.0009195009328633
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",3.73922,0.6772382002069999,2.8436012794817263
"CCS(=O)(=O)NCCNC(=O)[C@@H]1CCO[C@@H]1C
",-0.5331,0.6568730710890001,3.4233388208169444
"CC(C)CC[C@@H](NC(=O)NNc1cccnn1)C(C)(C)C
",2.9536,0.697960396456,3.2102649099750096
"CCCNC(=O)CN(C)C(=O)C[NH+]1CCCC[C@H]1C(=O)[O-]
",-2.8417,0.554274976799,4.579639851663443
"Cc1noc(C)c1[C@H](C)NC(=O)NCCCn1nc2n(c1=O)CCCC2
",1.43644,0.763960963815,3.230796838570585
"C[C@H](NC(=O)c1cn(C)nc1-c1ccccc1)c1cnn(C)c1
",2.3116,0.8053120039239999,2.6557465125322466
"CN1CCC2=C(C1)[C@@H](NCc1ccccc1)N=C1N=[NH+]C(N)=C12
",-0.1368,0.750070818198,4.214464198657831
"Cc1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2cc[nH+]cc2)s1
",1.03662,0.689536210617,5.31784326949382
"CCCc1nn(C)c2c1nc(N)n2-c1cccc(Br)c1
",3.0562,0.791447319312,2.7897122239628653
"BrCC1O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
",4.2368,0.75642991346,3.0518794720374567
"COc1ccccc1NC(=S)Nc1ccc(C(F)(F)F)cc1
",4.5229,0.776914740333,1.7652623231388382
"CCN1CCN(C(=O)c2nnc3sc(-c4cccc(Br)c4)nn23)CC1
",2.393,0.650268389987,2.5414146977151053
"C[C@H](Cn1cc[nH+]c1)Nc1nc(Cl)ncc1Cl
",1.8996,0.87074605234,4.393882152759915
"CC(C)(C)c1cc(CCC(=O)N[C@H]2CCS(=O)(=O)C2)cc(C(C)(C)C)c1O
",3.2231,0.807141589478,2.980104005671791
"O=C(c1cccc(-c2ccoc2)c1)N1CCC[C@H]2CCC[C@@H]21
",4.3513,0.790265760397,2.938066396266054
"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
",3.3366,0.624572967089,4.102311214760372
"CC[C@@](C)(C(=O)C(C)(C)C)N1CCOCC1
",2.1025,0.7422315425,3.2547856122017564
"C[C@H](NC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)c1ccc(Cl)cc1
",4.357080000000002,0.7500077094490001,2.8087802309666383
"CCc1cccc(N2C[C@@H](C(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)c1
",4.35156,0.644089438291,2.6860762705429764
"CC(=O)[C@H](C)CN1C(=O)N[C@@](C)(c2ccc(F)cc2Cl)C1=O
",2.4712,0.863710697445,3.1849339539073505
"O=C(Cn1nc2ccccn2c1=O)Nc1cccc(N2CCCCCC2)c1
",2.5151,0.770081966814,2.1804192432401632
"CCc1nnc(CN(C)C(=O)[C@@H]2CCC(=O)N(Cc3ccc(Cl)cc3)C2)o1
",2.6826,0.754011368171,2.8954421906521173
"C[C@H]1CCCN(C(=O)C2CC[NH+](Cc3cnn(C(C)(C)C)c3)CC2)C1
",1.6915,0.911411294046,4.1505219994036935
"CCC[C@](C)(C(=O)[O-])[NH+]1CC(C(C)(C)C)C1
",-0.1441,0.7491359627140001,4.778385392421535
"COc1ccc(CC/N=C2\C(=O)C(=O)[C@H]2N2CCN(c3ccccc3)CC2)cc1
",2.0213,0.7088120984880001,2.816954256176849
"COc1cc(C2(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)CC2)ccc1C
",1.31322,0.91749495827,5.07337882320177
"O=C(NCc1ccc(F)cc1C(F)(F)F)N[C@@H]1CCCC[C@@H]1CO
",3.1948,0.721209308427,3.0632447510843765
"O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl)N1CCOCC1
",2.7418,0.741445912525,2.587167674978321
"CC[C@@H](C(=O)N1CCC[NH+](Cc2cccnc2)CC1)n1cccn1
",0.5466,0.8888965871179999,4.321366409426034
"C[C@@]1(CNC(=O)CCCn2ccnn2)CCCC[C@@H]1O
",1.1157,0.828571659797,3.554194617715829
"Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1
",2.91874,0.636637291923,2.1486579788151925
"CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1
",4.9134,0.64353477942,2.6197479449984047
"Cc1cccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)c1
",1.64312,0.927457581154,2.7743439955898066
"C=CCOc1ccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)C4=O)cc1
",3.4082,0.7360827822120001,3.870921567760397
"O=C(Cn1nnc2ccccc2c1=O)N1CCC[C@H]1c1cccs1
",2.2167,0.735025229906,2.694127083700586
"C[C@H]1Oc2cc3cc(C(=O)c4ccccc4O)cnc3cc2NC1=O
",2.8908,0.697916755591,2.935944989652881
"CC(C)COc1ccccc1NC(=O)C(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",0.9379,0.797375529675,4.866555682621279
"Nc1cc(Cl)c(OC[C@H]2C[C@H]3CC[C@@H]2C3)c(Cl)c1
",4.3906,0.8006908207,4.05815959472754
"O=C1NC(C2CC2)(C2CC2)C(=O)N1Cc1cc(Cl)c2c(c1)OCCCO2
",3.1119,0.8091744280650001,2.8052667918872647
"Cc1[nH]ncc1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.61802,0.879615233928,2.83761427246462
"O=C1N(CCc2ccccc2)C([O-])=N[C@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F
",1.0247,0.755675672419,3.234543953979045
"CCCC(=O)Nc1ccc(CNC(=O)N2C[C@@H](C)c3ccccc32)cc1
",4.2585,0.811137944198,2.5649398368902965
"Fc1ccc([C@H](Cl)c2ccccc2)c(F)c1F
",4.4321,0.527029341919,2.476465233774645
"CCN1C(=O)c2ccccc2N[C@@H]1c1ccc([NH+](CC)CC)cc1
",2.8292,0.881171672921,3.81268949481888
"CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)NCCc1cccs1
",3.3794,0.821797168267,2.7814815598432543
"Cc1nn(-c2ccccc2)cc1CN1CC[C@@H](CN2CCOCC2)C1
",2.33482,0.837516827675,2.6742574255991194
"Cn1cc(Br)cc1C(=O)Nc1cccc(N2CCCC2=O)c1
",3.1667,0.899179492416,2.1780918435391143
"C[NH+]1CCCC[C@H]1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
",0.0893,0.777094739312,5.001197545193862
"Cc1ncc(C)c(-c2ccc(Br)cc2)n1
",3.52294,0.7680273462620001,2.005029822100621
"Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCC[NH+]1CCC[C@@H](C)C1)CC(C)(C)CC3=O
",2.61462,0.5949046944449999,4.457948517829622
"O=C(CN1CCN(c2ccccc2)C1=O)NC1CCCCCC1
",2.7676,0.8637894807780001,2.0286460875547756
"NC(=O)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S
",-0.1183,0.6128279161869999,3.1843387357984225
"CC[NH2+][C@H]1CC[C@H](C(C)(C)C)C[C@@H]1C[NH+]1CCC(C)(C)C1
",1.7155,0.794316580347,5.829981035342772
"CCOc1ccc(S(=O)(=O)N2C[C@H](C)OCC2(C)C)cc1
",2.2733,0.8572083883439999,2.8616576225256183
"CC[NH2+][C@H](c1ccc(Cl)cn1)c1c(F)cccc1F
",2.6859,0.914587759227,3.6548010710476495
"OCC#Cc1ccc(C[NH+]2CC[C@@]3(CCC[NH+](CC4CCCCC4)C3)C2)s1
",1.1259,0.6719314498800001,5.951400559211483
"CC[C@H](C(=O)OC)C(=O)c1ccc(Cl)cn1
",2.1169,0.462097406806,2.788761027484149
"C[NH+](C)[C@@H](CNC(=O)NCCC(=O)N1CCCCC1)c1cccs1
",0.6355,0.685664653365,3.5147304450451227
"N#Cc1cc(N)ccc1S(=O)(=O)N[C@@H]1C[NH+]2CCC1CC2
",-0.90412,0.660331605898,5.004510410402744
"CCS[C@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccncc3)CC2)C1
",2.2232,0.8942816554080001,3.164947973480791
"CC[C@]1(C)C(=O)N(Cl)C(=O)N1Cl
",1.7269,0.492794496881,4.2469877092502735
"Cc1nc(CN2CCN(C(=O)[C@H]3CC[NH2+][C@H]3C)CC2)cs1
",0.06752000000000001,0.883048755554,3.9417384346593938
"Cc1nc(N2CCN(C(=O)C3CCCC3)CC2)cc(-n2cccn2)n1
",1.80952,0.8583136829889999,2.3996033963452414
"COC(=O)CN(CC#N)Cc1ccc(-c2cccc(Cl)c2Cl)o1
",3.75198,0.567465777035,2.50306284989691
"CC[C@@H](CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)[O-]
",0.7952,0.441003462884,3.0561604276152643
"COc1ccc(NC(=O)Cn2nc(C(C)(C)C)ccc2=O)c([N+](=O)[O-])c1
",2.0963,0.6471673248740001,2.263773005947176
"Cc1ccc(OCc2cccc(C(=O)Nc3cccnc3C)c2)cn1
",3.92474,0.742597573384,2.0369416207920263
"CN(C[C@@H]1C=NN=C1c1ccccc1)C(=O)c1cccc(C#CC(C)(C)O)c1
",2.9859,0.829180042306,3.4440518035080214
"C[C@@H]([C@@H](C)C(=O)NN)[NH+]1CCC[C@H](C(F)(F)F)C1
",-0.1419,0.390882562155,5.23641873805128
"Cc1ccc(C)c(-n2ncc(CCl)c2C(C)C)c1
",4.35134,0.720586179724,2.3850499628835955
"C[C@](O)(CNCc1cccc(Br)c1)c1ccsc1
",3.5079,0.861255685484,2.9051981349203233
"Cc1ccc(S(C)(=O)=O)cc1NC(=O)Cc1csc(-c2ccsc2)n1
",3.76472,0.696006320284,2.2756756317810383
"CC[C@@H]1C(=O)NCCN1C(=O)c1c[nH]c2nccc(Cl)c12
",1.5669,0.8917627262090001,3.1996395205562216
"C[C@@H](CCOc1ccccc1)C(=O)N1CCC[C@H](O)C1
",2.0749,0.900015098669,2.7373517027360723
"COc1cccc(-n2nnc(CO)c2-c2ccc(C)cc2)c1
",2.74362,0.7995214879979999,2.1179717088351087
"CNC(=O)c1ccccc1NC(=O)c1ccc(N2CCC(O)CC2)cc1
",2.2596,0.789188198679,1.9069141048482765
"Cc1nnc2n1CCC[C@@H]2NC(=O)Nc1ccc2oc(=O)ccc2c1
",2.34952,0.698540605715,2.980202384019078
"CCOC[C@@H](C)[NH2+][C@H](C)C(=O)N1CCc2ccccc21
",0.9526,0.853700091893,3.7907542909373437
"Oc1cccc(CN2CCN(Cc3cnc(-c4ccsc4)s3)CC2)c1
",3.895,0.7142449986,2.362924417049824
"COc1ccc(-n2nc(C(=O)NC[C@H]3CCC[NH+]3C)cc2C)cc1
",0.59622,0.860204738389,3.905035310524936
"Cc1cccc(CC(=O)NC[C@@H](O)c2c(F)cccc2F)c1
",2.66552,0.888613549184,2.471598433150252
"CCN(C(=O)C[NH+]1CCC[C@@H](C(=O)[O-])C1)C1=CCCCC1
",-0.6624,0.7634044686470001,4.922180481595509
"CC(C)n1nccc1-c1nnc(NC(=O)[C@H](C)Oc2ccccc2)o1
",2.92,0.7340981284110001,2.8677322052541805
"CCc1noc(C)c1C(=O)NC[C@@H](C)C(=O)OC(C)C
",1.86292,0.8105740789120001,2.91642670375637
"O=C(NCCN1CCN(c2ncccn2)CC1)N1CCC[C@H](CCO)C1
",0.4026,0.778669205978,2.7968898478324125
"NC(N)=NN=C1CCCCC1
",0.5799,0.335308052397,2.8369383015577743
"Cc1n[nH]c(SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)n1
",2.63872,0.556862032734,2.685016251982754
"CO[C@H]1CCC[C@H]1[NH2+]Cc1nc(C)c(C)s1
",1.39084,0.8741188082420001,4.52391021265248
"CN(CC1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1Br
",0.9943,0.880657235582,3.48817313804878
"CC(=O)Nc1cc(S(=O)(=O)NCC[NH+]2CCC(C)CC2)ccc1F
",0.3772,0.702882270316,3.4085404962977113
"O=C(Nc1ccccn1)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
",3.6317,0.881301439383,2.4065759201582466
"Cc1cc(C)nc(SCC(=O)NCC[S@](=O)c2ccccc2)n1
",2.10954,0.614612119742,2.8602946782127194
"Cc1cc(C)c(NC(=O)COC(=O)Cc2cccs2)c(C)c1
",3.39776,0.842929735918,2.039336724147665
"Cc1ncc(C[NH2+]C[C@H]2CCN(c3ccc(F)c(F)c3)C2)n1-c1ccccc1
",3.04882,0.7023964024189999,3.5386901027615085
"Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
",3.42412,0.741001299517,2.1063548957775904
"C[C@H](C(=O)N(CCC#N)c1ccccc1F)N1C(=O)c2ccccc2C1=O
",2.75708,0.7589982592569999,2.8081662635266103
"N#Cc1cc(N)c(O)cc1C#N
",0.7177600000000001,0.437786482085,2.7585175229462986
"CC(C)(C)C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1
",3.6489,0.850337498404,3.560827460762159
"C[C@H](CCc1cccc(F)c1)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1
",2.2442,0.809137928229,2.968986569803153
"Cc1ccn(-c2ccc(N3CCC[C@H]3C[C@H](O)c3ccccc3)nn2)n1
",3.0632200000000003,0.757686816892,3.2995186356746906
"COC(=O)[C@H]1CCCN(C(=O)N[C@@H]2c3cccc(F)c3CC[C@@H]2C)C1
",3.0437,0.8264915712279999,3.498927927465909
"C[NH2+][C@@H](Cc1cccc(O)c1)[C@H]1CCc2ccccc21
",2.2265,0.878596242957,3.6440675061703867
"Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
",4.13084,0.5343750318180001,2.6196277002178694
"CC[C@@H]1CCc2ccccc2N1C(=O)COCc1nc(C)no1
",2.65262,0.8451432392739999,3.00647501172536
"CC(C)OCCCNC(=O)N1CCN(c2cccc[nH+]2)CC1
",1.1474,0.8122970806409999,3.203406873670274
"Cc1cc2nnc(SCC[S@@](=O)c3ccccc3)n2c2ccccc12
",4.09082,0.479948834163,2.966925645346791
"CCn1c(SCC(=O)NN)nnc1-c1ccc(C(C)(C)C)cc1
",2.3445,0.379961985351,2.2029287839628453
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)Cc1nc2ccccc2s1
",4.36682,0.6788709256919999,2.93775052791624
"Cc1ccc([C@H]2C[C@H]2C(=O)Nc2cc(C)c(F)cc2C(N)=O)s1
",3.34514,0.884398919904,3.179356015772488
"Cc1nc(CNC(=O)C(C)(C)c2ccc3c(c2)OCCO3)c(C)s1
",3.12514,0.911752532428,2.6627274078935765
"COc1ccc(NC(=O)c2ccc(F)cc2Br)c(OC)c1
",3.8577,0.878341657486,1.7476104639334942
"CCCc1nc(CS[C@H](C)C(=O)NC2CCC(C)CC2)no1
",3.3387,0.817231904341,2.9251557085031368
"O=C(Nc1ccnn1Cc1ccco1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",2.2872,0.696807670493,2.971330774986221
"Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Cl
",2.43162,0.906032046992,2.148846790004004
"C=CCNC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1
",2.5886,0.71975206882,2.6778400501781032
"COC(=O)[C@@H]1CCN(C(=O)C2(CC(C)C)CCCC2)C1
",2.6144,0.741956436313,2.9558501949821263
"O=c1c(C[NH+]2CCC[C@@H]2CO)coc2ccc(Cl)cc12
",0.986,0.900084652832,4.461394617715829
"CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1
",1.3523,0.809216797729,1.8918893587726495
"CC[C@@H](C)CN1C(=O)[C@H]2CCCCN2C(=O)[C@@H]1C(C)C
",2.2804,0.793960082953,3.5484450141532324
"O=C(CNCC(F)(F)F)N[C@H]1C[C@H]1c1cccc(Cl)c1
",2.464,0.87669424052,3.0857200501781024
"CC[C@@](C)([NH3+])C(=O)NC1CCCCC1
",0.8459,0.706178122178,3.385415235558865
"CC(C)(O)c1cn(C2CC[NH+](Cc3ccc([C@H]4CCCO4)s3)CC2)nn1
",1.8385,0.840144515907,4.526028560383019
"Cc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)NCc2ccncc2)cc1
",3.83512,0.653284490181,2.7468350254076164
"[NH3+][C@@H](c1cscc1Br)c1c(F)cccc1F
",3.1201,0.871252819237,3.8298571406732838
"C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)NC(=O)CO3)C1
",2.326,0.878496743439,2.914919203890165
"C=CCSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccc(Br)cc1-2
",4.4773,0.464329717701,3.392912115038889
"Cc1ccn(CCC(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4C)CC3)C2)n1
",1.28614,0.837933821375,3.8597493111219023
"c1cc(N2CCCC2)[nH+]cc1CN1CCC2(C1)OCCO2
",1.0497,0.8453702241619999,4.047891746296584
"O=C([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
",-0.6249,0.765278088658,3.3257947949402444
"CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1
",3.0754,0.734253248072,2.0673424449678506
"COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cc(C)no2)n1-c1ccc(C)cc1
",4.66704,0.391651765497,2.8150986256567982
"c1ccc(Cc2noc(COc3ccccn3)n2)cc1
",2.6344,0.7084422927159999,2.0550334876991294
"Clc1ccccc1[C@@H]1C[NH2+]CC[C@H]1c1cc(Br)cs1
",3.9985,0.806952776427,4.285372359150344
"CN(C)CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc3ncccc3c2)CC1
",-0.1016,0.662268200424,3.3324616261736852
"CC(=O)c1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1
",3.6217,0.729038163273,1.9096486487134785
"Cc1cccc2[nH]cc(CC(=O)N3CCC[C@H](CN4CCOCC4)C3)c12
",2.58962,0.914704657072,2.8338991595733027
"CC(C)[NH+]1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1
",-0.0373,0.8439232415539999,3.2035123681757685
"CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)ccc21
",4.9798,0.340326820813,3.7147216472171984
"COc1ccc(C[C@H](C)[NH2+][C@H]2CCO[C@]3(CCSC3)C2)cc1OC
",2.2529,0.854791650758,4.861762752534046
"O=C(CN1CC[NH+](C[C@@H]2CCCCO2)CC1)Nc1nncs1
",-0.7538,0.7783602128270001,4.100130806804341
"NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3cccc(I)c3)o2)cc1
",2.9625,0.318818660104,2.292242156170005
"Cc1ncccc1NC(=O)C(=O)NC[C@@]1(O)CCCc2ccccc21
",1.66882,0.748073440903,2.955031230172924
"Oc1ccc(-c2ccccc2)cc1C[NH+]1CCC[C@H]1CN1CCOCC1
",1.9387,0.8675918861859999,3.900393184809767
"C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)c1ccc(Br)cc1
",5.428,0.340209947107,2.6050338077842667
"CC(=O)N[C@@H]1CC[NH+](Cc2cccc(C(=O)Nc3cc(C)cc(C)n3)c2)C1
",1.24404,0.75321112494,3.9725387922595767
"NC(=O)c1ccc(NCc2nc(-c3ccco3)no2)cc1
",2.0406,0.7454725118209999,2.16316997604377
"CC(C)[NH+]1CCn2nc(C(=O)N3CCCC[C@@H]3CCN3CCOCC3)cc2C1
",0.407,0.8082910909100001,4.201578854616384
"C=CCOc1ccc(NCC(=O)Nc2ccc(Cl)cc2Cl)cc1
",4.6088,0.684884955827,1.9185314889501652
"COc1ccc(OC)c([C@H](C)[NH2+]Cc2ccccc2F)c1
",2.6675,0.884004104252,3.1879406939590886
"O=C([O-])[C@H]1CC=CC[C@@H]1c1nc2cc(Cl)ccc2o1
",2.2809,0.790934980689,3.731568116726101
"CCn1ncc(/C=C/C(=O)c2ccc(Br)cc2)c1C
",3.87002,0.6128996274849999,2.227025140912035
"CCC(CC)([C@@H](O)c1cc(F)ccc1F)[NH+]1CCCC1
",2.2357,0.853472811968,4.390221104073034
"C[C@@H](c1ccco1)[NH+](Cc1ccccc1[N+](=O)[O-])C1CC1
",2.4963,0.6549430550399999,4.080963271686772
"CCc1sc(C(=O)Nc2ccc(C(=O)[O-])c(O)c2)cc1C
",1.94032,0.90817667703,2.6512347135495773
"CCc1ccc([C@@H](C)C(=O)Nc2cc(Cl)ccc2NC(C)=O)cc1
",4.603,0.795344798477,2.3784449658184688
"CS(=O)(=O)c1ccccc1NCc1ccc(Br)s1
",3.5262,0.899986261295,2.124031425991916
"Cc1cn2c(=O)c(C(=O)NCc3cnn(C)c3C)cnc2s1
",1.03634,0.793069672277,2.6725871655095808
"CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C
",2.17974,0.546152894603,2.2141827404111964
"c1cncc(-c2nc3sc(-c4cccnc4)nc3s2)c1
",3.8768,0.544910186215,2.510915795391437
"C[C@H]([NH2+][C@H](CO)c1ccccc1F)c1ccc(OC2CCOCC2)cc1
",2.7415,0.794146464349,3.7331912267678087
"COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccc(F)c(F)c1F
",2.1979,0.5308911611129999,4.224043962813424
"Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)n1C1CC1
",4.66132,0.634128035932,2.387121285485442
"Cc1ccccc1-c1cnc(NC(=O)[C@@H]2CCO[C@H]2C)s1
",3.48202,0.923261465175,3.236641511582471
"CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5
",2.9967,0.629306559446,7.289282840617412
"C=C(C)C#C[C@@H](OCC)[C@H](C(C)=O)C(=O)OCC
",1.7393,0.413410837403,3.9609702238525273
"Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c(C)c1
",1.7493599999999998,0.7351835510439999,2.3887755711997283
"C[C@H]([NH2+]Cc1csc(C(C)(C)C)n1)c1ccc(Cl)s1
",3.9801,0.87663141017,4.086721541071095
"O=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1ccnn1Cc1ccccc1
",4.8133,0.444066388025,2.26936736496014
"C[C@H](NC(=O)c1ccc(CSc2ccccc2)cc1)[C@@H]1CCCO1
",4.2762,0.764705812961,2.720974541294165
"O=C(Cc1ccccc1Cl)N1CCc2[nH]c(=O)ccc2C1
",2.1557,0.927174554363,2.296601312739861
"COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H](C)c2ccc(C)o2)c1
",3.06752,0.821120041665,2.630839618086741
"COC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC
",1.79238,0.466964288746,2.17949784667349
"C[C@H]1CCc2sc(C(=O)N[C@@H](C)C(N)=O)cc2C1
",1.4765,0.877974287965,3.0648096907685893
"C[C@H](OC(=O)c1cccc(-n2nc([O-])ccc2=O)c1)[C@H]1CCCO1
",1.0304,0.788600974111,3.656541645366565
"[NH3+][C@H]1CCC[C@@]12CCN(Cc1ccccc1)C2
",1.6731,0.8312690658030001,3.950081543910217
"Cc1ccc([C@H](C)NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)o1
",3.58572,0.6711883216769999,3.0137064806921816
"CN1CCN(C(=O)N2CC[C@@H](CC(=O)[O-])C2)C(C)(C)C1=O
",-0.8791,0.694055535573,3.6989310320108686
"CN(C[C@@H]1CCC[NH+]1C)c1cc(Br)ccc1C[NH2+]C1CC1
",0.7882,0.788462015905,5.325821681073997
"CCCC1(CCC)NC(=O)N(Cc2csc(C)n2)C1=O
",2.84232,0.815010862657,2.687004466720108
"CC[C@@H]1C[NH2+]C[C@@]2(CCc3ccc(OC)cc32)O1
",1.2089,0.8639183925210001,4.77007277859412
"Cc1c([N+](=O)[O-])cc(C(=O)N[C@@H](C)C[NH+]2CCCCC2)cc1[N+](=O)[O-]
",0.99852,0.593319509424,3.987371954154824
"COc1ccc([C@H]2CCCN2C(=O)COc2ccccc2NC(C)=O)cc1
",3.3961,0.831774033272,2.3757393224676697
"COc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1
",2.6498,0.623226562015,2.320398820063499
"CC(=O)NCc1cc(Cl)cc(Cl)c1OC(F)F
",3.2309,0.90695653537,2.243755812609788
"CCCc1noc(CSCC(=O)N2CCc3ccccc32)n1
",2.8446,0.813841941681,2.3708966744944497
"COc1ccc(C(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
",4.0825,0.585528481882,2.141303576966978
"CC(C)(C)c1ccc(O)c(NC(=O)c2ccc(Cn3cncn3)cc2)c1
",3.5818,0.687549926441,2.1306252745005416
"COC(=O)[C@@H]1c2ccsc2CCN1C(=O)c1cc(-c2ccco2)n[nH]1
",2.6438,0.72562432932,3.2115946917113845
"Cc1cc(C)n([C@H]2CCC[C@@H]2C[NH3+])n1
",1.08304,0.7621379947939999,4.037713565599836
"C[C@@H]1CN(Cc2ccn(C)c(=O)c2)CCN1Cc1ccn(C)c(=O)c1
",0.7903,0.8378857299420001,3.0465602411619352
"O=S(=O)(/N=C(\[O-])[C@@H]1C[C@H]1c1ccccc1F)c1ccc(F)cc1F
",2.3551,0.625722672769,3.5276216741612982
"CNC(=O)NCC(=O)N1CCN(Cc2cccc3ccccc23)CC1
",1.413,0.893741241568,1.999926236176643
"O=C([O-])C[C@@H]1CN(C(=O)c2ccc(Br)s2)CCO1
",0.4916,0.823763191342,3.337153881526657
"CO[C@]1(C)C[C@@H]([NH2+][C@H](C(=O)N2CCCC2)C(C)C)C1(C)C
",1.4004,0.842365810317,4.554056630402754
"O=C(N[C@@H]1CCSc2ccccc21)c1scnc1C1CC1
",3.9874,0.898228601926,3.1606339549076434
"COc1ccc(C(=O)C(=O)NC2[C@@H](C)CCC[C@@H]2C)cc1
",2.8188,0.680183120921,2.9319324664896325
"CC1(C)C[C@](O)([C@]2(C[NH3+])CCOC2)CCO1
",-0.0449,0.719774153625,4.899894688176955
"Cc1ccc(C)c(CSc2ncc(CO)n2Cc2ccccc2)c1
",4.33284,0.651436453025,2.1497846434549004
"CCOc1c(Cl)cc(/C=N/OCc2nc(C)cs2)cc1OC
",4.06292,0.542355019749,2.5313943249286925
"CCC(=O)[C@@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C
",-1.6013,0.4549937210360001,4.395932194985403
"Cc1ccc(C)c(C(=O)CCC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1
",1.44814,0.788253378791,3.7746219498384215
"O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1
",2.5895,0.6936212708480001,1.9671127062991831
"CC[NH+]1CC=C(c2ccccc2Cl)CC1
",2.0319,0.7851106830169999,4.120208282746532
"Cc1ccc(C)c(N2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1
",2.94034,0.783751684507,3.2555044020522192
"O=C(N/N=C/c1c(F)cccc1Cl)c1cnccn1
",2.033,0.693221209706,2.2662720204475946
"CN(c1nc(C(F)(F)F)ccc1C#N)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
",3.22178,0.8246380764229999,4.18118139868352
"Cc1ccc2c(CSc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)cc(=O)oc2c1C
",4.5910400000000005,0.241395248771,2.9118651477634554
"C[C@@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(Cl)s1
",3.4371,0.872492963199,2.536230274259962
"CCCOc1ccc(NC(=O)C(=O)N(C)CC2CCCC2)c(C)c1
",3.37092,0.7970704367679999,2.2043515181117184
"COc1ccccc1[C@@H]1[C@@H](C(=O)NCc2ccco2)CCC(=O)N1c1ccc(C)cc1
",4.39732,0.6167539333690001,3.003616970725042
"CC[C@@H](C#N)Oc1cccc(CNC(=O)Cc2coc3cc(C)ccc23)c1
",4.2811,0.652667217618,2.8796961656245124
"Cc1ccccc1C(=O)OCCc1c(C)nc2ncnn2c1[O-]
",1.21424,0.680658324509,2.7841312522637747
"CCOC(=O)[C@]1(c2ccccc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21
",2.60622,0.426945051098,4.180428416516012
"C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)Nc2ccc(Cl)cc21
",2.9987,0.84684040245,3.014841311388761
"CC(C)[C@@H](NC(=O)c1ccc([O-])nn1)c1nnc2n1CC[NH2+]CC2
",-1.6117,0.7359703872040001,4.488304426945577
"Cc1ccc(CC(=O)Nc2ccc(-c3nncn3C)cn2)cc1O
",2.07232,0.769867486609,2.365631220279612
"COc1ccc([C@@H](C[NH2+][C@@H]2CCCc3c2cnn3C)N(C)C)cc1OC
",1.681,0.8238769577159999,3.9619887399395686
"COc1ccccc1CNC(=O)CSCc1ccc(F)cc1Cl
",4.0373,0.786591570531,1.9381568143939525
"Cc1ccc([N+](=O)[O-])c(N[C@H](C)[C@@H]2CCC[NH2+]C2)c1
",1.6770200000000002,0.646921411924,4.118773583586285
"CN(C)S(=O)(=O)N1CCC[C@@H](CN2CCOCC2)C1
",-0.163,0.7451403262999999,2.768621100075226
"O=C(CCc1cc(Cl)no1)N1CCCN(c2ccc(F)cc2)CC1
",3.1386,0.8373279935500001,2.2621030381037315
"COc1c(S(=O)(=O)c2ccc(C)cc2)cnc2cc(Cl)ccc12
",4.03802,0.691235058034,2.1527313595122948
"COC(=O)[C@@H]1CCC[C@H]1NC(=O)c1ncn(-c2ccccc2)n1
",1.3388,0.870174555408,3.110321650138122
"N#Cc1csc(C(=O)[n+]2ccccc2Nc2ccccc2)c1
",3.33938,0.7412038405120001,2.9487680687252187
"CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.5660800000000004,0.477790589383,2.4620804963557603
"Cn1ccnc1[C@@H](NC(=O)N1CCC(O)CC1)c1ccc(Cl)cc1
",2.3292,0.895094318866,2.731526825135621
"COc1cccc(-c2noc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)c1
",4.084,0.609645299368,2.543217404205288
"O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc2c(c1)OC(F)(F)O2
",3.9963,0.485452365461,2.6157237839789023
"CSc1cccc(CN(C)Cc2[nH]c[nH+]c2C)c1
",2.49112,0.8390258693729999,3.479223570788294
"OCC1(C[NH2+]Cc2ccn(-c3ccccc3)n2)COC1
",-0.0554,0.7989534906300001,3.3789009412800324
"CCOc1ccccc1NC(=O)c1cc(Br)c(Br)s1
",4.9241,0.7507837451880001,2.0435244152226306
"Cc1csc([C@H](C)NC(=O)N[C@H](c2ccccc2)C2CCCC2)n1
",4.74322,0.787015435621,3.0032348088526963
"C[C@H]1C[C@H](C)CCN1C(=O)NCCSCC(C)(C)O
",2.3205,0.764496680017,3.4501788256250463
"CCc1nc(NCc2cccnc2)c(C#N)c2c1CCCC2
",3.4015800000000005,0.91911798576,2.491468549494451
"O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1cccs1
",0.274,0.445006766012,4.418041865344936
"COc1cc(F)cc(CNC(=O)c2ccc(=O)n(C)c2)c1
",1.463,0.936391567626,2.044858739795565
"CCc1noc(CC)c1CNC(=O)NCc1cccc(Br)c1
",3.5613,0.8017881853859999,2.481141719469635
"O=C1CCc2cc(Oc3ncccn3)ccc2N1
",2.1536,0.877560456148,2.290995977515861
"NC(=O)c1ccc(Oc2ccc(N)c(F)c2)nn1
",1.0891,0.801396645283,2.3392338875303764
"C[NH+](CCOC(=O)c1cccc(Cl)c1)Cc1ccccc1
",2.2117,0.831936018134,3.2362543836592206
"C[C@H](c1cccs1)N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
",2.9482,0.648459034367,2.7589502742599605
"CC(C)C(=O)NC[C@@H]1CCCN(C(=O)Cc2ccc[nH]2)C1
",1.568,0.872422277509,2.9265886730985944
"Nc1nccnc1C(=O)NCc1cccc(OCC(F)(F)F)c1
",1.9299,0.8811841453399999,2.2373248691276815
"[NH3+]CC#Cc1cc(F)cc(C[NH+]2CCC(CO)CC2)c1
",-0.7937,0.652248356343,4.527401625350953
"O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccccc1
",2.3292,0.6355725045989999,1.8531299505933507
"CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)C1
",1.8195,0.892458538538,4.087529676777495
"O=C(CCCCCn1cnc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
",3.9591,0.505778852405,2.1515498574485523
"Cc1nc([C@H]2CCCN2C(=O)C[NH+](C)C)nc2c1CCC(=O)N2CCCc1ccccc1
",1.50502,0.721166315097,3.686351880094671
"COc1ccc(C[NH+](C)C)cc1N[C@@H](C)C[C@H]1CCC[NH2+]1
",0.256,0.691069448791,5.0008313290531365
"COc1ccccc1NC(=O)CS[C@@H]1NC=Cn2nc(-c3ccccc3OC)cc21
",3.9692,0.579278697703,3.4000227269997243
"NC(=O)[C@@H](NC[C@@H]1CCCO1)c1ccc(Br)cc1F
",1.8832,0.871397321897,3.1121869362713364
"COC(=O)[C@H](NC(=O)Cc1coc2c(C)c(C)ccc12)C(C)C
",2.90594,0.853790960416,2.7140572359527457
"C[C@H](N[C@H]1CC[NH+](Cc2ccccc2)C1)c1ccc(-n2ccnn2)cc1
",1.7753,0.718998487245,4.212262204728951
"CCc1ccccc1NC(=O)CSc1nnc(N)n1C
",1.6905,0.825325958796,2.076961674512317
"N#CC1=C(N)S[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)c(F)c1
",4.3639800000000015,0.7410390654800001,3.374052359893477
"O=[N+]([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]/N=C/c2ccccc2Cl)c1
",3.1813,0.394084795646,3.0729070578077473
"CN[C@]1(C(=O)OC)CC[C@H]([NH+](C)C2CCCCC2)C1
",0.5175,0.745830034202,4.83208701569705
"C=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(C)c32)c2ccccc21
",1.6231,0.819024048239,4.081350564828547
"COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3cc(C)on3)c(C)c21
",3.61574,0.590897497325,2.6362073749310686
"COc1ccc([C@@H](NC(=O)CCc2ccsc2)c2ccccc2)cc1
",4.5951,0.6458723062899999,2.3671387117324603
"Cc1ccc(C(=O)N2CCS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccc(C)cc23)cc1
",5.03134,0.54323795586,3.2988639112845264
"CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1C(C)=O
",2.86844,0.635336707356,2.1916444301487683
"Cc1ccc(C#N)c(S[C@H](C(=O)[O-])c2ccccc2)n1
",1.845,0.805484202188,3.0670106245525544
"CC(C)C[NH+](C)CC[C@@H](C)[NH3+]
",-0.8224,0.551143432917,6.045034161513466
"COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1O
",3.76824,0.823117794991,2.068186243959932
"CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
",4.6546,0.687759732509,2.4343962392351117
"CCOc1ccc(CN(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
",3.6574,0.629995032707,1.8348927351036792
"Cc1cc(C)c2c(-n3cccc3)c(C(=O)OCC(=O)c3cc(C)[nH]c3C)sc2n1
",4.68848,0.367570296511,2.848340135196437
"N#Cc1ccc(N(C(=O)c2cc(=O)[nH]c3ccccc23)C2CC2)cc1
",3.20898,0.789199616382,2.3082202502611486
"Cc1[nH]c2ccc(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)cc2c1C
",1.58014,0.798941006549,3.887428196634662
"COc1ccc(O)c(C(=O)N2CCC[C@@H]2C[C@@H](O)c2cccs2)c1
",3.1906,0.8585815062909999,3.1161975277195046
"O=S(=O)(C1CC1)N1CCCSC[C@H]1C[NH+]1CCCCC1
",0.3549,0.831435665958,4.597696599104319
"COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1
",3.429,0.40632290157,2.735409958402398
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccc4)n[nH]3)c2)C1
",3.3906,0.621053677588,3.102421070277176
"C[C@@H](NC(=O)Cc1cccc(OCc2cccnc2)c1)c1ccccc1
",4.0805,0.6751753072490001,2.264574463217027
"C[C@@H]1CO[C@H](CO)CN1Cc1c(Cl)nc2sccn12
",1.6308,0.944060396982,3.741365552623537
"C[C@H]1CC(C(=O)N[C@@H](C)c2cc3ccccc3o2)C[C@H](C)O1
",3.8136,0.908682747994,3.2948471168914795
"Cc1cc(NC(=O)N(C)Cc2cccc(Cl)c2)n(Cc2ccccn2)n1
",3.95212,0.714871314262,2.326072732706905
"Cc1c(CC(=O)NCCc2ccsc2)c(=O)oc2cc(O)c(Cl)cc12
",3.42332,0.653826260446,2.4926151922205992
"COc1nc2ccccc2cc1CN1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",1.7424,0.931579539588,4.562146086255204
"C[NH2+][C@@H](C)c1cc(F)c(C)cc1Oc1cccc(C)c1
",3.48904,0.886926910271,3.2955920131639433
"O=C(Nc1ccccc1C(F)(F)F)N1CCOCC1
",2.5695,0.8528695502600001,1.925398435541936
"Cc1ccc(N2CCCC2)c(C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)c1
",3.85522,0.881508099877,2.927610943367
"CCc1ccc(N[C@H](C)C(=O)Nc2cc(C)no2)cc1CC
",3.54692,0.83568662337,2.8172937673242746
"CC(C)(C)CCNC(=O)c1csc(S(N)(=O)=O)c1
",1.5615,0.889593434747,2.4383234456318483
"Cc1ccccc1-c1noc(=O)n1CCC(C)(C)C#N
",2.7516,0.852129623078,2.613068522664165
"O=C(CCC[NH2+][C@H]1COc2cc(O)ccc21)NC1CC1
",0.4479,0.674658126429,3.8014455869585686
"C[C@@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccc(Cl)cc1Cl
",3.8065,0.803964237711,2.624099624305014
"O=C(NCc1ccc(N2CCOCC2)[nH+]c1)N[C@@H]1CCSc2ccc(Cl)cc21
",3.027,0.7901253509180001,3.73829373002855
"C[C@H]1CN(C[C@@H]2CCCN2C(=O)c2cc(C#N)cs2)C[C@H](C)O1
",2.33358,0.852831692693,3.6301163290137337
"CNS(=O)(=O)c1ccc(C(=O)N(C)CCOC)o1
",-0.0939,0.80786336037,2.4403760029149915
"COc1ccc(CNC(=O)C(=O)Nc2ccccc2F)cn1
",1.4842,0.8467522072720001,1.9302568559460624
"COc1cc(Br)c([C@H]2NC(N)=[NH+]c3nc4cc5c(cc4n32)OCCCO5)cc1OC
",1.1542,0.528729251215,3.9063195007952944
"COc1ccc(CC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCOCC1
",0.1084,0.582938019062,2.8678721032241885
"C[C@@H](NC(=O)N[C@H]1c2ccccc2C[C@@H]1O)c1cccc(N2CCCC2)c1
",3.3053,0.765235722061,3.1420942338542543
"CCN(CC)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1
",5.0919,0.790948945761,1.86538136475296
"Brc1cnc(NCc2ccncc2)nc1
",2.2462,0.926375268373,2.1385950069158053
"C[C@H]1CN(C)c2ccccc2CN1C(=O)/C=C/C1CC1
",2.8197,0.766394924475,3.113400184992116
"CN(C)C(=O)c1cccc(NC(=O)C(=O)NCc2ccc(-n3cccn3)cc2)c1
",1.829,0.653167374272,2.1422420322154103
"Cc1nccn1-c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cn1
",2.54022,0.7103029014040001,2.4592801185193487
"Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)ccc1F
",3.88842,0.711267743662,2.7099695110329094
"NS(=O)(=O)c1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1
",3.9235,0.669172727723,2.335059634993806
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O
",2.4053,0.816369070511,3.160877844672316
"NNc1nc(-c2ccc(F)cn2)nc2sc3c(c12)CCC3
",2.6667,0.559752591691,2.5982025107222064
"COc1cccc(CNc2ccc(N)cc2C#N)c1
",2.76118,0.817228115244,1.9491720204475944
"Cc1ccccc1N1CSC2=C(C#N)[C@@H](c3ccc(Cl)cc3)CC(=O)N2C1
",4.8679,0.6958974603010001,3.0170428189711664
"CCn1nc(C)cc1C(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1
",4.51248,0.7168271556829999,2.3758472227987166
"COc1ccc(OC)c(CN(CCO)C(=O)c2cccc3[nH]ccc23)c1
",2.8198,0.6795803409319999,2.1972324000665715
"CCc1ncc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cn1
",3.2613,0.7338907743549999,2.43234101489108
"C[C@H]1CC[C@@H](C)[NH+](Cc2ccc(N3CCCC3)nc2)C1
",1.8851,0.913963293677,4.309965969060393
"CCc1nc2ccc(/C([O-])=N/S(C)(=O)=O)cc2nc1CC
",0.8211,0.625213625191,3.0626160900677966
"N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc3ccccc23)[C@H]2CCCC=C12
",4.43344,0.786766807159,3.587810536305007
"CC[NH2+][C@H](c1occc1Br)C(C)(C)[NH+](C)C
",0.5896,0.8333881171709999,5.306614183630328
"O=C(C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccco1
",2.0359,0.628875888697,3.1707007172532564
"CC(=O)N[C@@H]1[C@H](O)[C@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@@H]1Oc1ccccc1
",1.3631,0.841405692087,3.919225023159537
"COCC(=O)N[C@H](C(=O)Oc1ccccc1F)C(C)C
",1.5183,0.6408214582289999,2.456682968874897
"Cc1cc(-c2cnc(N(C)CCc3cn[nH]c3)nc2-c2cccs2)on1
",3.57052,0.547861791848,2.997271392297669
"CS(=O)(=O)NC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
",1.8128,0.891652103802,1.9833051982964667
"Cc1cc(C)cc(CSc2nccnc2Cl)c1
",4.03914,0.7544613606489999,2.362226197225171
"CCCNC(=O)Nc1ccccc1S(=O)(=O)C(C)C
",2.4002,0.871723347085,1.976994644881982
"O=C(N[C@@H](Cc1ccccc1)C1CC1)N[C@@H]1CCN(CC(F)(F)F)C1=O
",2.4701,0.8087552293160001,3.2303012267678106
"COc1ccc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
",2.2147,0.818451484316,1.7654315178667837
"Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)o1
",3.50014,0.575170136481,3.3977187088707392
"NC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)COc2ccccc2)C1
",3.4642,0.6098037263620001,2.8271521582284467
"COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",3.0430200000000003,0.844555388294,2.316897048951713
"Cc1ccccc1-c1cc(NC(=O)CCOC2CCOCC2)n(C)n1
",2.91972,0.8681576512479999,2.39961854386895
"COCCN(CC(C)C)S(=O)(=O)c1ccccc1F
",2.1188,0.775157353602,2.077243513660264
"C[C@H](C(=O)NCCCN1CC[NH+](C)CC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",0.9928,0.570566228342,3.7146335424122854
"COc1cc(C)ccc1CNC(=O)Nc1ccc(-n2cncn2)cc1
",2.9060200000000003,0.74368218004,2.0438627746381797
"NC(=O)NCCC(=O)N1CCC[C@@H](C(N)=O)C1
",-1.2313,0.603670209002,2.5561301878769704
"CC[C@@H]1CCCCN1C(=O)CNC(=O)c1cccc(Br)c1
",2.97,0.8960712863200001,2.404729481442791
"CC[NH+]1CCC[C@@H](CN[C@@H](C)c2nc3ccc(Cl)cc3n2C)C1
",2.1921,0.880702812489,4.4355641396646215
"CC(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2C)cc1C
",4.17214,0.8225085413619999,2.151691217451557
"CN(C)C(=O)COc1ccc(NC(=O)CC2(O)CCCCC2)cc1
",2.1774,0.838266026845,2.2235873390072403
"CCOC[C@@H]1CCN(C(=O)C[C@H]2CCCc3cc(OC)ccc32)C1
",3.3902,0.786141895022,3.050646848986473
"CCn1c2ccccc2c2cc([C@@H]3Nc4c(C(N)=O)cccc4[C@H]4C=CC[C@@H]43)ccc21
",5.7398,0.417278440438,3.507046768518037
"CCc1cccnc1NC(=O)c1csc(NC(C)=O)n1
",2.3112,0.906035370609,2.2458896964903388
"CC[C@H](C)NC(=O)CCNC(=O)Nc1ccc(N(C)C)[nH+]c1
",0.993,0.711781005467,3.623319505029193
"O=C(COc1ccccc1F)NCCN1CCN(c2ccc(F)cc2)CC1
",2.282,0.8081305110629999,1.898947855329144
"O=C1CC[C@H](C(=O)N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)O1
",1.7857,0.787809119208,3.3772369752780933
"Cc1csc([C@H](C)n2nnnc2N)n1
",0.62952,0.800088843063,3.4648889820552835
"NC(=O)C1CCN(c2ccc(NC(=O)Cc3ccc4c(c3)CCO4)cc2)CC1
",2.5044,0.834951886093,2.13353404038916
"Cc1ccc(C[NH2+]CCCS(C)(=O)=O)c(C)c1
",0.8015399999999999,0.7779810277439999,3.2975411637803558
"CCc1ccc(S(=O)(=O)NC[C@H](O)c2cccn2C)cc1
",1.5994,0.858767985388,2.75165093538336
"CN(C[C@@H](O)CN1CCOCC1)C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
",1.2198,0.8447694104790001,3.4376151802131627
"CC(C)[C@@H](C#N)OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",3.28358,0.769453913813,3.081557338496963
"O=C(C[NH+]1CCC[C@H]1C(=O)NC1CC1)NCc1cccc(Cl)c1
",0.2821,0.71513069503,3.993010859390407
"C[C@H]1CCCN(C(=O)N[C@H](C)c2cccc(OC(F)F)c2)C1
",3.7905,0.8910988096950001,2.835118234465684
"Cc1c(F)cccc1NCc1nc(CC(C)C)no1
",3.32772,0.8823675576450001,2.3080512657306134
"Cc1c([C@H](C)NC(=O)c2cccc(NS(C)(=O)=O)c2)cnn1-c1ccc(F)cc1
",3.1823200000000003,0.6361034847770001,2.6170851078251993
"CCc1nn(C)cc1NC(=O)N[C@H](Cc1ccccc1)c1cccs1
",4.1495,0.671591349439,2.889694691711385
"C[C@H](c1ccccc1N)N1CCNC1=O
",1.355,0.7237894121170001,2.868896629283716
"Cc1nnc(SCCNC(=O)[C@H]2CCCN2C(=O)C2CCCCC2)s1
",2.62612,0.602678166538,2.7836119994036945
"CN(C)c1cccc(CNC(=O)NC[C@@H]2[C@H]3c4ccccc4C[C@@H]23)[nH+]1
",1.9518,0.881002886998,4.410880454938437
"COc1ccccc1/C=C/C=C1/C(=O)Nc2ccccc21
",3.7441,0.842688727474,2.210208311478828
"C[S@](=O)Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1Cl
",4.1242,0.873784834701,2.4671673810067003
"CC[NH+]([C@@H]1CSCC(C)(C)C1)[C@@H]1COC[C@@H]1C(=O)[O-]
",-0.8122,0.768726265551,5.857210073788591
"COc1cc(C)ccc1OCc1nnc(-c2ccc(Cl)cc2Cl)o1
",4.93942,0.613774406632,2.04459796236106
"O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)Nc1cccc(Cl)c1
",4.0065,0.7340965090710001,2.284621819826187
"O=C(c1ccc(Br)cc1)N1CCC(Oc2cnccn2)CC1
",2.9227,0.83531951984,2.162698116802142
"CCS(=O)(=O)NCCNC(=O)Cc1c(F)cccc1F
",0.5628,0.7369272305210001,2.201802974878616
"Cc1ccc(CC(=O)N2CCC[C@@H]2C[NH+]2CCCCC2)cc1O
",1.30292,0.8891730167090001,3.890058927809276
"CCNC(=O)N(C)[C@H]1C[C@@H](OCC)C1(CC)CC
",2.6315,0.7908875861560001,3.8534487017576007
"Cc1nc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1Br
",4.54932,0.539916920183,2.3227708849149438
"CN(CCN1CCOCC1)S(=O)(=O)c1cc(Br)ccc1F
",1.5409,0.783966011466,2.2320754506708957
"Cc1ncc([C@@H](C)[NH2+]Cc2ccccc2OCC(C)C)s1
",3.31092,0.837064508109,3.668151124206808
"O=C(Nc1nccs1)C1CCC(CNc2c(O)c(=O)c2=[N+]2CCCCC2)CC1
",1.8976,0.66719985953,3.076867373722493
"CCNc1nc([C@@H]2CN(C)CCN2C)[nH+]c2c1CCCC2
",1.1246,0.917857445948,4.1080936144284514
"CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)NCc2ccc(C)s2)cc1
",3.92112,0.613300625151,2.3003598523549695
"CN(Cc1cccs1)C(=O)COC(=O)C1CCN(c2ccc(C#N)cn2)CC1
",2.43298,0.694753495433,2.436072929278048
"CCOC(=O)C1(C)CCN(C(=O)/C=C/c2ccccc2)CC1
",2.8916,0.629250944867,2.243704746764921
"Cc1ccccc1C[NH+]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1
",0.504,0.808257403962,3.9465266147883096
"CC[C@H](C)c1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1
",2.1631,0.92314992107,3.2160460972841127
"CC1=NC2=C(C(=O)CCC2)[C@H](c2csc(Cn3cnc4ccccc43)c2)C1C(=O)Nc1ccccc1
",5.9662,0.36762601007,3.5313206050092076
"COc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CNC(C)=O)c2c1CCCC2
",1.8112,0.845997103099,3.4959762267678087
"CC(C)[NH+]1CCC[C@](O)(Cc2nccs2)CC1
",0.8939,0.854577123735,4.904138319144704
"CC(=O)NCC1CCN(C(=O)c2cn3ccccc3n2)CC1
",1.3226,0.939853014119,2.292312368175768
"CC(C)(C)OC[C@H](O)C[NH+]1CCCC[C@@H]1C(=O)N1CCOCC1
",-0.5414,0.739770911679,4.585642068658705
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(c4nc(-c5ccc(F)cc5)no4)CC3)CC2=O)cc1C
",4.25164,0.555745374803,2.8496736954597424
"O=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
",3.9796,0.6609300874790001,2.4236183818698063
"O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCSCC3)CC2)Nc2ncccc21
",0.5211,0.7811638767710001,3.940392458706324
"O=C(NC[C@@H]1CCCO1)NNC(=O)c1cc2cc(Cl)ccc2o1
",2.2092,0.750688337381,2.7751036830540308
"c1cc2c(cc1C1(C[NH2+][C@H]3CCOC3)CCOCC1)OCO2
",0.8158,0.908948985671,3.9306082462879335
"Cc1cccc(-c2cc(=O)[nH]c(Nc3ccccc3C(F)(F)F)n2)c1
",4.50772,0.702274414517,2.379234972440379
"CC(=O)N[C@H]1CCC[NH+]([C@H]2C[C@@H](c3ccccc3)C[C@@H](C)C2)C1
",2.1422,0.8834040036499999,4.6339561895889485
"N#C[C@H](c1ccccc1)[C@H]1CCCN1C(=O)c1ccccc1O
",3.30418,0.929383200703,3.0529922795087523
"Cc1ccc2[nH+]c3nc(C)cc(C)c3c(N)c2c1
",2.70956,0.609295062651,3.5320191182996066
"CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
",0.0809,0.665866901984,4.397321408548455
"C[NH2+]Cc1cccc(C[NH+]2CCC(C)(C)C2)c1
",0.1946,0.7609962925079999,5.109168691221454
"C[C@H](NC(=O)c1ccccn1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
",5.2774,0.456763440802,2.6307001518474404
"CC[C@H](C#N)[C@@H](O)c1cccc(Oc2ccccc2)c1
",4.06208,0.8556722593089999,2.8949015003069216
"CNC(=O)c1cc(C)ccc1NC(=O)c1ccco1
",2.19992,0.888696456567,1.8653165777770584
"C[C@@H](O)[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)[O-]
",-0.3276,0.7277334378270001,3.3049402903153235
"CN(C)c1cccc(C(=O)CCCC(=O)[O-])c1
",0.8555,0.695435732405,2.5115913310044355
"CCn1cc(C[NH+]2CC[C@H](c3ccccc3)[C@H](C)C2)cn1
",2.1115,0.916146560199,4.363533999345289
"C=CCCO[C@@H](C)C(=O)N1CC(=O)Nc2cc(Br)ccc21
",2.7154,0.651101024665,3.0992132696008654
"COc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)c(OC)c1
",3.0265,0.7637865868960001,2.5629996805306594
"CC(C)COc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1
",4.1274,0.8040588519830001,2.1524452107570973
"CC(=O)N(C)Cc1cccc(NC(=O)c2cc(C(C)(C)C)nn2C)c1
",2.9482,0.92017068502,2.2794895829045405
"CN(C)C(=O)[C@@H]1CNCCN1C(=O)C[C@@H]1CCCCO1
",-0.1658,0.8064233421529999,3.238258137091189
"COC[C@@H]1CCCN(C(=O)N[C@@H]2CCCC[C@@H]2OC)C1
",2.012,0.8632367338570001,3.2404215323718564
"CN(Cc1ccncc1)S(=O)(=O)c1c(Cl)cccc1Cl
",3.2091,0.8512746655490001,2.1060475436431862
"CC[C@@H](C)N(C)C(=O)NCCCN1C[C@H](C)O[C@H](C)C1
",1.9256,0.76292285183,3.3168501423583603
"O=C(COc1ccc2ccccc2c1)Nn1cnnc1
",1.5804,0.786641937906,2.2696563429794434
"O=C(c1n[nH]c2c1CCC2)N1CCC[C@@H](c2n[nH]c(=O)n2-c2ccccc2)C1
",1.7922,0.730860038329,3.0871428857508767
"O=C(CC[C@H]1CCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.8794,0.739979681291,2.511509688797963
"COc1cc(CNC(=O)c2ccc(I)cc2)ccc1OCCO
",2.6009,0.665458787018,1.8718273469383317
"C[C@@H](CN1CCOCC1)[NH+]1CCCN(S(=O)(=O)c2ccccc2)CC1
",-0.3134,0.801896377932,3.866601819634637
"Cc1ccc(Cc2nc(C(=O)N3CCC[C@H]3c3nncn3C)cs2)cc1
",3.14812,0.700819400054,2.967680868075327
"COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2N)c1
",1.8497,0.413860314273,1.9740189501528072
"Cc1ccc(S(=O)(=O)Nc2ccc(C)c(C(N)=O)c2)cc1C
",2.51156,0.906181281599,1.8638169686600303
"COc1ccc(C[NH+]2CCc3nc([C@H]4CCN(C(=O)C[C@H]5C=CCC5)C4)[nH]c(=O)c3C2)cc1
",1.5919,0.662649302576,4.49563661031376
"CC(C)(C)[C@H](NCCOc1ccccc1Br)C(N)=O
",2.3175,0.7885900135439999,2.6815692090140106
"O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1cnn2cccnc12
",3.9021,0.578871236823,2.562623855929578
"COc1cccc(C[C@@H](C)N[C@H]2CCCc3nc(C)sc32)c1
",4.05832,0.870010082763,3.217300039545848
"CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2cccnc2)cc1
",3.0404,0.504429128831,3.3263986594691417
"Cc1ccccc1Nc1nc(N)nc(Cn2cnc3c(C)cccc3c2=O)n1
",2.5724400000000003,0.563980316554,2.368026006201124
"CN1Cc2ccccc2C[C@@H]1C(=O)NCCC(=O)NCC(=O)[O-]
",-1.5845,0.698350829389,3.0996421227393456
"CN(CC(C)(C)O)C[C@]1(C[NH3+])CCOC1
",-0.6623,0.670140070631,4.200579651261736
"CN(CCCS(C)(=O)=O)C(=O)c1cc(Cl)c(Cl)n1C
",1.8386,0.834600466733,2.623069979631268
"O=C(Nc1cccc2cccnc12)c1cnc(Cl)c(Cl)c1
",4.1889,0.692583729737,2.0229482358167843
"Cc1ccc(OCCc2nnc(NC(=O)c3ccc(C)cc3)s2)cc1
",4.02874,0.700479962132,1.9052223900227965
"C[C@H]([NH2+]Cc1ccc(N2CCCCC2=O)cc1)c1ccc2[nH]c(=O)[nH]c2c1
",2.1977,0.649307580961,3.5161935297988
"CCNC(=O)NC1CCC(OC(=O)c2cc(SC)ccc2Cl)CC1
",3.849,0.5905925245520001,2.3501267190302015
"O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2ccccc21
",2.3006,0.599163037005,2.4674569322911037
"COc1ccc(OC)c(-c2csc(NC(=O)C3CCOCC3)n2)c1
",3.1924,0.885266719974,2.139373941113764
"C/[NH+]=C(/NCC#Cc1ccccc1)N[C@@H]1CCN(CC(F)(F)F)C1
",-0.0797,0.422427321742,3.723410309298517
"O=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)NC1CCCCC1
",4.1664,0.7870840772679999,2.1919895726237435
"NC1=NC(=O)[C@@](Cc2c(F)cccc2Cl)(c2ccccc2)N1
",2.3616,0.9136883224,3.1651184876594654
"O=C1OC(c2ccccc2)=C/C1=N/Nc1ccc(Cl)cc1
",3.7058,0.674682923809,2.3308945662077054
"Cc1cnc2c(c1)nc(N)n2C[C@H]1Cc2ccccc2O1
",2.32562,0.783102980811,2.9543739296869624
"CCCCCNC(=O)Nc1ccc(N2CCOC2=O)cc1
",2.9549,0.784128399198,1.9910559281244782
"O=C([O-])[C@@H](c1ccsc1)[NH+]1CCC(Oc2cccnc2)CC1
",0.0604,0.8698994606910001,4.379063206952268
"O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCCc1cccs1
",4.5482,0.31040662348000003,2.2760851361902765
"COc1ccc(OC)c([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1
",2.28058,0.8731328199330001,3.183071860200209
"CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccc(C)c2)cc1
",3.6843,0.350557099991,2.0714567306821383
"Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(-c4noc(C)n4)c3)CC2)cc1
",3.0705400000000003,0.606370043244,2.2186332554982187
"C=CCN1CCN(C(=O)Nc2cccc(Cl)c2C)c2cccnc21
",4.08792,0.822777097266,2.480961537021692
"O=C(Nc1cccc(OC2CCCC2)c1)N1CC[NH+](C[C@H]2CCOC2)CC1
",1.7769,0.8320748076710001,3.7793146096804575
"CC(C)(O)CNC(=O)[C@H](Sc1cc(F)ccc1F)c1ccccc1
",3.6853,0.7593180322579999,2.7765722385457408
"COc1ccc(Cl)cc1Nc1oc(C)cc(=O)c1C(C)=O
",3.55642,0.853742720866,2.490009612335003
"Cc1c(Cn2cnnc2[S@@](C)=O)cccc1[N+](=O)[O-]
",1.28042,0.628338215005,3.2838283458048227
"CC(C)(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
",4.3703,0.572571076644,2.3005900446626626
"COc1cc(-c2noc(CCNc3cc(Cl)ccc3OC)n2)ccn1
",3.4568,0.6756521974330001,2.285808928484336
"COc1ncccc1C[C@H](C(=O)[O-])c1ccc(F)cc1
",1.3055,0.8335996183140001,2.9659485366404663
"c1ccc(-n2ncc3c2ncn2nc(-c4ccc(-n5cccc5)cc4)nc32)cc1
",3.9209,0.453164608749,2.463313727887273
"CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2C)CC(=O)N1
",3.3583199999999995,0.854234583352,2.778229589455321
"CCCCN(CCOC)C(=O)c1c(F)cc(Br)cc1F
",3.616,0.732675028864,2.295236308211951
"C[C@@H](NC(=O)c1cc(-c2cccc(Cl)c2)on1)C(N)=O
",1.5986,0.902064684025,2.562221663513593
"Cc1ccc([N-]S(=O)(=O)c2c(C)noc2C)cc1NC(=O)c1ccncc1
",3.64126,0.6977460552660001,3.093848423376484
"CCCNS(=O)(=O)c1ccc(N2C(=O)CCCC2=O)cc1
",1.4184,0.842310824584,2.0423544957637354
"CS(=O)(=O)C[C@H](NC(=O)c1cc(F)ccc1O)c1ccccc1
",2.047,0.878589167556,2.5182076790580297
"O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)NCC1CC1
",2.1894,0.7786799168709999,2.056101290347824
"COc1cc(C(=O)N2CCC[C@H](C(N)=O)C2)ccc1OCc1ccc(Cl)cc1
",3.2651,0.790228098564,2.3729764383668304
"COc1ccc(Br)cc1[C@H]1C(C(=O)NCc2ccccc2)=C(C)Nc2ncnn21
",3.6545,0.599065445171,3.0626217459160237
"CC[NH+](Cc1cccc(C)n1)[C@@H]1C[C@H](C(C)C)CC[C@@H]1N
",1.94682,0.875198354192,4.680881398319176
"O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
",3.9897,0.361561766222,2.25697950093322
"C[NH2+]Cc1cc(S(=O)(=O)NC[C@]2(C)CCCO2)c(C)o1
",0.12862,0.8025842588609999,4.214649355821285
"CNC(=O)c1ccc(CNc2cccc(F)c2[N+](=O)[O-])cc1
",2.7056,0.653782909449,1.9933697632397216
"CC(C)CNC(=O)CNC(=O)N1Cc2ccccc2N(C)C[C@@H]1C
",1.8087,0.889873536444,2.8458323784058805
"Cn1ncnc1CCNC(=O)c1ccc([N+](=O)[O-])cc1
",0.6958,0.649775315361,2.1260265096771533
"Cc1cc(NC(=O)CC[C@@H]2CCCN2C(=O)OC(C)(C)C)sn1
",3.56972,0.887937188192,3.0539966900470383
"COC[C@H](C)CNC1=[NH+][C@@H](C(C)C)CS1
",0.0665,0.721866927262,4.871251854231891
"CCc1ccc(C[C@H](O)C(C)C)nc1
",2.2034,0.7971727085279999,2.6647265715912543
"O=C(Nc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)C2CC2)cc1)C(F)(F)F
",3.617,0.760596076535,2.608093481821829
"Cc1c(Cl)cccc1OCc1nc(-c2cnn(C)c2)no1
",3.01092,0.7331465830760001,2.333392851201399
"Cn1c([O-])c(C(=O)C[C@H](Nc2ccccc2N)c2c(O)ccc3ccccc23)c(=O)c2ccccc21
",4.4793,0.233855063431,3.3472556554957817
"CC(C)[C@H](C)[NH2+][C@@H](C)c1nc(Cc2ccccc2)no1
",2.3293,0.8803978122439999,3.7795314887395417
"COC(=O)C1(N(C)C(=O)C[C@@H](C)c2cccc(OC)c2)CCCCC1
",3.5231,0.7218655097229999,3.0048753773301136
"CC(C)n1nccc1NC(=O)C(=O)NC1CCCCC1
",1.8514,0.833900528768,2.306417169017811
"Cn1c(C(=O)N2CCCC[C@@H]2C[NH+](C)C)cc2cc(C(F)(F)F)ccc21
",2.3363,0.8866051465270001,3.614563762983236
"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)c1csnn1
",2.172,0.943094396414,3.9485030547231585
"CCO[C@@H](C)c1noc(CN2CCN(Cc3ccnn3C)CC2)n1
",1.2184,0.7626593067120001,3.104713132434462
"COc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc(OC)c1C
",2.58242,0.741215013849,2.5439083356175067
"O=C(c1ccc(-n2cccn2)c(F)c1)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1
",4.908,0.476061129237,2.9506613393698853
"C[C@@H](NC(=O)c1ccc(C[NH3+])o1)c1ccccn1
",0.9075,0.853326377246,3.2058117095809555
"Cc1nc2ccccc2n1CC1CCN(C(=O)CCl)CC1
",2.82212,0.8124237930850001,2.1934105435090916
"Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2csc(C(C)C)n2)o1
",2.17482,0.759007415279,3.130107170409201
"Cc1csc(C[NH+](C)[C@H]2CCC[C@H](C3CC3)C2)n1
",2.43502,0.884654033507,4.615817947921131
"CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1Br
",2.805,0.641038034146,2.7702387264506565
"Cc1nc2ccc(Cl)nn2c1Br
",2.45362,0.714323986217,2.8649107921770685
"O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
",2.3195,0.6706958226290001,1.8446962254303971
"CCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1
",2.9213,0.756734290484,2.6900483122121024
"Cc1noc([C@H]2CCCN(C(=O)C(=O)Nc3ccc(C#N)cc3)C2)n1
",1.5944,0.8389980864990001,2.8515205042790983
"CSCC(=O)N1CCCCC[C@H]1c1ccccc1
",3.4933,0.813141777696,2.3612199762012156
"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(S(C)(=O)=O)nc1
",0.7915,0.856390817009,4.347767752475805
"C[C@@H]1OCC[C@@H]1C(=O)NCCC(=O)N(C)Cc1ccccc1
",1.5763,0.875621082366,2.9674190399003333
"CC(C)(C)C(=O)N1CCC(=NOCC(=O)Nc2ccccc2C(C)(C)C)CC1
",3.9637,0.767613540473,2.5656055203711663
"CC[C@H](C)C[NH+]1CCCN(C(=O)c2ccsc2)CC1
",1.525,0.897606826048,4.40531170646969
"Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](CCC(N)=O)C1
",1.80032,0.901059741316,2.585141812721499
"CC(C)C[C@@H]1CC[NH+](CC(=O)NCc2ccc(F)cc2)C1
",1.3928,0.825055267871,4.0177426719475315
"COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1OCC(N)=O
",2.9463,0.611398001406,2.0994960858809417
"NC(=O)Cc1nc(=O)c(-c2ccc(Cl)cc2)c([O-])[nH]1
",0.1917,0.8553750163510001,2.789239476068897
"CSc1cccc(N2C[C@H](C(=O)N3CCc4ccccc43)CC2=O)c1
",3.3507,0.780786469359,2.671000460942155
"CC[C@@H](NC(=O)C[C@@H](C)NC(=O)C1CCCC1)c1ccc(C)c(F)c1
",3.78642,0.763944699141,2.8769769868587147
"C[C@@H]([NH3+])CCC[C@@H](C)C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-0.7659999999999999,0.620520985225,5.027108768532762
"CC(C)(C)OC(=O)C1CCC(NC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1
",2.2328,0.806655346409,3.176008323630532
"O=c1c2c3nc4ccccc4nc3n(CCC3=CCCCC3)c2ncn1C[C@H]1CCCO1
",4.3639,0.422110001127,3.25726011695902
"CCc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1
",3.9918,0.652032658722,2.000511907899286
"Cc1cc(C)c2c3c(sc2n1)C(=O)N[C@@H](c1ccc(Cl)s1)N3
",4.48214,0.6509683574239999,3.4673800261210044
"CC[C@H]1CCC[C@H]([NH2+][C@@H](CO)C(C)C)CC1
",1.9256,0.697251104361,4.581911610194043
"CC1=NN(c2ccccc2)C(=S)/C1=C\Nc1ccccn1
",3.6009,0.67595490831,2.4947240744044272
"CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)C(=O)Nc1cccc(F)c1
",3.31,0.7856427932279999,2.8649709667918266
"CCOCC(=O)NNC(=O)c1ccc(C(=O)OC)cc1
",0.2707,0.61040984635,1.7966892219648631
"O=C(Nc1nnc(C2CCCCC2)s1)c1ccncc1
",3.2331,0.926343328853,2.1372612973471075
"COC[C@@](C)(C#N)NC(=O)c1ccnc(OC2CCCCC2)c1
",2.45158,0.8705390617190001,3.0710693527689337
"O=C1COc2c(cccc2C(=O)N[C@@H]2CCC[C@H]2Cc2ccccc2)N1
",3.1587,0.87759733809,3.049575518265784
"Nc1nc(N2CCCCCC2)nc(Nc2ccccc2F)c1[N+](=O)[O-]
",3.2301,0.635553614665,2.310349827725938
"O=C([O-])c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
",3.8576,0.476002077825,3.0739329762043632
"Cc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@@H](C(N)=O)C2)cc1C
",0.97374,0.797959068976,4.476835948147803
"Cc1ccc(NC(=O)[C@H](C)Nc2ccc(CC#N)cc2)c(Cl)c1
",4.1536,0.83301527698,2.4562156804316544
"COC(=O)c1ccc(C)c(NC(=O)[C@H](C)[NH+]2C[C@H](C)S[C@H](C)C2)c1
",1.51732,0.8154065515710001,4.3908935200529084
"Cc1nc(CCNC(=O)N2CC[C@H](C)[C@H](O)C2)cs1
",1.40632,0.8903794561409999,3.1834841786515984
"C[S@](=O)CCNC(=O)N1CCN(c2ccccc2O)CC1
",0.6023,0.870077542332,2.775806404519715
"COC(=O)c1cncc(NC[C@](C)(O)CC(C)C)n1
",1.4722,0.7667987835019999,3.075834367385053
"C[C@@H](c1ccccc1F)N(C)C(=O)c1cn(Cc2cccnc2)nn1
",2.6937,0.713745781537,2.778342606120919
"O=c1ccccn1Cc1nn(-c2ccccc2)c2c1CCC2
",2.571,0.7421382352339999,2.2799015820388284
"CCCCc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2ccc(OC)c(OC)c2)cc1
",3.96348,0.657527794351,3.2613166640971096
"CC(C)[C@H]1CCC[NH+]1[C@@]1(C[NH3+])CCCS[C@H]1C
",0.5859,0.7772020872050001,6.175158273605323
"O=C(Cn1ccnc1)N1CCC(c2nccn2Cc2ccccn2)CC1
",1.9291,0.709130179983,2.555262056896227
"CCC(C)(C)N(C)C(=O)c1ccc(C)cc1
",3.25562,0.751383518801,1.9861693544692096
"CCOC(=O)c1cc(CC)sc1NC(=O)[C@H](C)n1c[nH+]c(C)c1C
",2.91934,0.807067315308,3.716639070175649
"CNC(=O)c1cccc(C[S@](=O)[C@H](C)C(=O)Nc2c(C)cccc2C)c1
",2.93894,0.8111631463060001,3.0162476514698664
"CCOc1nc(N[C@@H]2CCC[C@@H](C)C2)ccc1N
",3.0531,0.8507443743809999,3.046775172345836
"CC(=O)c1ccc(NCc2nncn2C2CC2)c([N+](=O)[O-])c1
",2.3359,0.499339733005,2.4407253748412336
"CCC(=O)[C@H](C)Sc1nc(-c2ccc(OC)cc2OC)n[nH]1
",2.9486,0.78279361864,3.016948496201953
"CCN1CCN(C2=NC(=O)/C(=C/c3cc(OC)ccc3OC)S2)CC1
",2.3116,0.7685437910089999,2.310599448527672
"Cc1noc([C@@H]2CCCN(S(=O)(=O)CC3CCCCC3)C2)n1
",2.46752,0.848272769469,2.983393461073149
"CCCOc1nc(Cl)nc(NCc2c(C)nn(C)c2C)n1
",2.27624,0.883366638345,2.5427497212279255
"CCCCn1nnnc1C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",1.1644,0.86261086909,4.251765696973513
"CCN[C@H](C)c1cc[nH+]c(N(C)C[C@H](C)CC)c1
",2.6535,0.80300126102,4.3514282151014
"O=C(CNC(=O)c1ccccc1)Nc1cccc(OCc2ccc(F)cc2)c1
",3.7732,0.638110156502,1.6927374591925766
"Cc1cc2n(C[C@@H](O)c3ccc(Cl)cc3)c(C)cc(=O)n2n1
",2.4998400000000003,0.80621685214,2.9836133133520164
"CCc1nc(-c2cccc(NC(=O)[C@H](C)Oc3ccccc3)c2)no1
",3.705,0.721147662051,2.382604307096001
"CCCCNC(=O)Nc1cccc(C(=O)N2CCCC2)c1
",2.8442,0.812932446405,1.720114389662939
"CCCC1CCC(C[NH3+])([C@@H](O)c2c(F)cccc2F)CC1
",3.2168,0.848067431821,3.7159066383011297
"CCSc1ccccc1C(=O)Nc1nc2cc(C)cc(C)c2s1
",5.27744,0.632835425978,2.210282731553717
"COc1cccc(-c2cnn3c2NC(=O)[C@@H]3CC(=O)Nc2ccc(C(C)=O)cc2)c1
",3.2833,0.603623416616,2.983595746191485
"C[C@H]1CN([C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)C[C@H](C)O1
",3.5602,0.843991618176,3.2198210623009085
"Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cccc(S(N)(=O)=O)c1
",2.30852,0.8790890707150001,2.14105564052848
"CCC(=O)N1CC[C@@H](NC(=O)Nc2ccnn2Cc2ccccn2)C1
",1.4588,0.86891379358,2.8510196917113864
"C[C@@H]1CCC[NH+](Cc2c([C@@H]3CCC[NH2+]C3)[nH]c3ncccc23)C1
",0.8185,0.784155008583,5.521373290378162
"CCOC(=O)c1ccc(N2C(=O)[C@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)cc1
",2.9389,0.533006930232,2.8568111695916163
"CC#CC[C@H]([NH3+])C1(N(C)C)CCCCC1
",1.2748,0.7054656745810001,4.332604670023462
"Cc1nnc(N2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c(C#N)c1C
",1.81732,0.80838050565,3.3290896883062704
"CC[C@@H](C)COC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12
",4.4979,0.483762258828,2.8639130205831744
"O=C(NC(Cc1ccccc1)Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
",4.3208,0.35397285891099994,2.0937199441456595
"C[C@@H](CCCO)[NH2+][C@@H](C)c1ccc(F)cc1Cl
",2.2645,0.810665623757,3.997105376000891
"COc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1F
",3.80662,0.904396499513,1.8243422726974767
"O=C(NC[C@H](O)c1c(F)cccc1F)c1ccc[nH]c1=O
",1.1165,0.8001876311949999,2.7413092908210235
"CCCn1nc(C)c(CNc2cccc(NC(C)=O)c2C)c1C
",3.78886,0.826970786696,2.2060057070397683
"Cc1cc(N)cc(C)c1NC(=O)c1ccc(Br)cc1O
",3.60604,0.7155655363369999,2.0902901543657983
"CCn1nc(C)c(CN2CCO[C@H](CC(=O)OC)C2)c1C
",1.28374,0.774879876671,2.877495762969565
"Fc1ccccc1COC1C[NH2+]C1
",0.2879,0.7306945170520001,3.1845170888861656
"C=CCSc1ncnc2scc(-c3ccc(C)cc3)c12
",4.94482,0.370772809397,2.3958359545426315
"CC(=O)Nc1cccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)c1
",3.64034,0.718157471058,2.102204621181258
"Cc1cc(NC(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)n(C)n1
",0.8301200000000001,0.8000108027789999,2.7241663950080888
"CCNc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1
",2.9125,0.940043270636,2.3948813127398623
"O=C1NC(=O)[C@@](c2cccnc2)(C2CCN(c3ncccc3Cl)CC2)N1
",2.0813,0.8099315340889999,3.152480868075328
"O=C(N[C@H](CO)c1ccco1)c1ccc2c(c1)COCO2
",1.6095,0.901211552563,2.8986215967739746
"CCc1nn(C)cc1CNC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C
",2.1924,0.7970690850130001,2.7479856481403324
"C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
",5.1356,0.213374424331,2.439563720508568
"Cc1ccc(OCC(=O)NCc2ccnc(OC3CCCC3)c2)cc1
",3.40662,0.822167190768,2.052681373162942
"O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccc(C(F)(F)F)c1
",5.4646,0.337066695381,2.2699337572696585
"C[C@H](NC(=O)NC1CCC(C[NH+](C)C)CC1)c1ccc(Cl)s1
",2.465,0.7541144597789999,3.6944975504264175
"Cc1csc([C@H](C)NC(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)n1
",0.50632,0.806825017175,4.273229909258127
"Cc1ccc([C@H](C)NC(=O)Cc2ccc(NC(=O)C3CC3)cc2)o1
",3.3564199999999995,0.8388062807719999,2.4250904099265984
"C[C@H]1CCC[C@@](CNC(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)([NH+](C)C)C1
",0.7876,0.579453005417,4.185163083655664
"Cc1cccc(N2CCN(C(=O)c3sc(Cc4ccc(F)cc4)nc3C)CC2)c1
",4.45224,0.611119541508,2.1587500002978683
"O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1
",1.5619,0.912937597718,3.318885994549394
"CC(C)[C@H](C)NC(=O)C1CCN(C(=O)NC[C@@H](C)Cc2cccs2)CC1
",3.509,0.744173165229,3.1038204575370383
"NC(=O)c1ccc(COc2ccc(Cl)c(Cl)c2)cc1
",3.6713,0.910213841814,1.6168538782124706
"CCc1ccc(S(=O)(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1
",2.4512,0.679212713182,2.0175715162835757
"CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc2c3c(cccc13)C(=O)N(C)C2=O
",3.7841,0.51046538195,2.53247765465135
"CC[C@@H](O)[C@@H]1CCCC[NH+]1Cc1ccc(Br)s1
",2.2189,0.8762162049169999,4.968115031371582
"COc1ccc(CC[C@@H]2CCCCN2C(=O)Nc2cccc(F)c2)cc1OC
",4.8621,0.7376443193279999,2.484079269428173
"C[C@H]1CN(C2CC[NH+](Cc3ccc(Cl)o3)CC2)CCO1
",1.2009999999999998,0.920730883849,4.439770325196738
"Cc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3cccc(C(F)(F)F)c3)s2)cc1
",5.85452,0.563383967703,2.4539690831242016
"Cc1cncc(NC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1
",2.6581200000000003,0.892148301003,2.1209841786101307
"Cc1cccc(C(=O)c2cccc(C)c2C)c1C
",4.15128,0.690479619616,1.7648666033859488
"CCc1ccc(CN2CC[NH+](CC(C)(C)CCC#N)CC2)s1
",2.34098,0.836947548538,3.920639238080057
"CN(Cc1[nH+]ccn1C)C(=O)c1cccc(SCC#N)c1
",1.72708,0.7961632071379999,3.5815734770162626
"C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2)C1=O
",2.34728,0.67686290029,2.6026883296137875
"CC[NH2+][C@H](C)c1ccc(Sc2ccc(F)cc2F)cc1
",3.7603,0.861950414806,3.434947437739368
"NC(=S)c1ccc(C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)cc1
",3.6155,0.8204414038510001,3.0798080529998515
"CCOC(=O)CC[C@H]1CCCCN1C(=O)C1C[C@@H](C)O[C@H](C)C1
",2.9144,0.7231520238470001,3.400121395581781
"CC(=O)N1c2ccccc2CC[C@@H]1C(C)C
",3.0103,0.700303109191,2.658928818994964
"COCc1csc(NC(=O)NC[C@@](C)(O)c2ccc(F)cc2)n1
",2.4578,0.754407070484,2.8194089496624244
"CN(Cc1ccccc1)C(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.0482,0.81207762492,3.071102884914944
"[NH3+][C@@H]1CCc2c(F)cc(F)cc2[C@H]1O
",0.5549,0.643329502564,4.099722565911265
"CCOc1ccc([C@@H]2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)cc1
",4.9581800000000005,0.663257360282,3.043322209308055
"CCc1cccc(CC)c1NC(=O)C[NH2+]C1CC1
",1.4757,0.793262485312,3.1508760413765313
"CC[NH2+][C@@H]([C@@H]1CCOC1)C(C)(C)[NH+](C)C
",-1.1021,0.6317829783919999,5.528147163800372
"Cc1cccc(OCCNC(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1
",3.62862,0.452442862489,2.21394352875941
"C[C@@H](Cc1cccs1)NC(=O)NC1CC[NH+](C2CC2)CC1
",1.188,0.7608933595909999,4.10212361442845
"N#Cc1cc([N+](=O)[O-])cnc1Oc1csc(C(=O)[O-])c1
",1.07878,0.615965556132,3.2162095016851437
"COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)cc1
",5.26124,0.367682784965,2.707572232416158
"O=S(=O)(c1ccccc1F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
",3.9,0.423902844649,2.4012928162802307
"O=C(NCc1ccccc1OC1CCCCC1)c1cc2c(cn1)[nH]c1ncccc12
",4.7526,0.484107802824,2.4501177665324856
"C[C@H](C(=O)Nc1ncccn1)[NH+](C)CCOc1ccc(Cl)cc1
",1.0507,0.804189935966,3.721653936313485
"O=C(Cc1csc(Nc2ccccn2)n1)NCC(F)(F)F
",2.5027,0.888209721806,2.348690817303096
"COc1ccc2nc(NCCCC(N)=O)sc2c1
",1.9823,0.7870573671369999,2.064111353593724
"CCC[C@](O)(c1ccccc1)[C@](C)(C#N)CC
",3.61418,0.819379851014,3.473353536536009
"COCCn1c(C)nc2cc(C)c(C)cc21
",2.60796,0.789194544469,2.0751617620616187
"CC1(CNC(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)Cc2ccccc2C1
",1.1236,0.764452513324,3.5362552200271984
"CCO[C@@H](CCNC(=O)N1CC[C@H](C)[C@H](O)C1)C1CCCC1
",2.3841,0.7918289913079999,3.606273915898924
"COc1ccc(-n2cc3c(c2-c2ccccc2Cl)c(=O)n(C)c(=O)n3C)cc1
",3.3569,0.5241252034189999,2.329868491408225
"CC(C)C(=O)Nc1ccc(NC(=O)C(=O)NCc2ccsc2)cc1
",2.5975,0.726069426409,2.0265028384331885
"CC(C)CC[C@H](C)NC(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
",4.1784,0.662328617663,2.473867945915295
"O=C(Cn1ccc2ccc(Cl)cc21)Nc1ccccc1-n1cncn1
",3.5141,0.5975612252220001,2.231340382646609
"CC[NH+]1CCC(N(C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1
",0.5409,0.563700743131,3.3443054167786483
"COc1ccc([C@H](N[C@@H]2CCN(C3CC3)C2=O)c2ccccc2Cl)cc1
",3.7909,0.815341796989,2.973769106185689
"C[C@H](Cc1cccs1)N(C)S(=O)(=O)c1ccc(F)cc1
",3.1389,0.8387540317030001,2.5626748103667403
"NC1=[NH+]CC2(CCC2)N1Cc1cccs1
",-0.1183,0.7554341747200001,4.21359898042095
"O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCN(C(=O)Nc2ccccc2)CC1
",2.5353,0.636616229881,2.143277789446598
"OCCC[NH+](CCO)Cc1ccc(F)cc1F
",-0.2756,0.641033891085,4.1360357738728455
"Cc1ccc(NC(=O)CN2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)c(C)c1
",2.23708,0.739737236696,2.9917787286134807
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCc1ccccc1-2
",1.0922,0.8729838677399999,3.0181917949421435
"Cc1n[nH]c(-c2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)n1
",4.33922,0.709459156656,2.1819023765241297
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(C)(C)C
",2.2321,0.7673089134550001,2.8326475311890373
"CCS(=O)(=O)C[C@H](C)NC(=O)N(C)[C@@H](c1ccccc1Cl)C(C)C
",3.5017,0.775845514666,3.334523772063397
"C=CCN(Cc1ccc(Br)s1)C(=O)c1ccc(C#N)cc1
",4.21068,0.719371123613,2.334452746898924
"CCO[C@H](CC)C(=O)NNC(=O)c1cc(-c2ccccc2)on1
",1.9177,0.798652839014,2.7117467492186367
"O=C(c1ccc([O-])nn1)N(CC1CCC1)c1ccccc1
",1.9971,0.864099960768,2.7452005435090925
"COc1cc(NC(=O)c2cccnc2SC)cc(OC)c1
",3.073,0.849934938848,1.9733168929223908
"CCN(c1[nH+]cccc1C)C1CCC([NH3+])CC1
",1.18852,0.850485381401,4.426465620302095
"CC(C)C[C@@H]1COCCN1CC(=O)NCc1ccccc1F
",2.1888,0.878374048274,2.699934616691724
"Cc1cccc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
",2.81962,0.77808809398,2.092273813510096
"O=C(CSc1ccc2ccccc2c1)Nc1cccc(-n2cccn2)c1
",4.7563,0.499778471966,2.0455653535995246
"CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)c2cccc(F)c2)cc1)C(F)(F)F
",3.4153,0.605666930004,2.8164466155820223
"CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2)N=C(Nc2nc3ccccc3o2)N1
",4.992,0.397594285819,2.987698443240556
"Cc1ccc([N+](C)(C)C)cc1
",2.19172,0.539884052693,2.3471356148118168
"COCc1nc(C)cc(NCc2c(C)nn(-c3ccccc3)c2C)n1
",3.34606,0.7333062750980001,2.352213966404163
"C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N[C@H]1CCCc2ccccc21
",5.1735,0.51400428827,3.0211309913685205
"CCC[NH2+][C@@H](c1cc(C)cc(F)c1)c1ccc(Cl)cn1
",3.24532,0.886424672905,3.794250184992116
"O=C(Cc1cccs1)N1CCc2ccc([N+](=O)[O-])cc21
",2.7881,0.640228608114,2.2350518277801026
"CCc1nn([C@H]2CCS(=O)(=O)C2)c(CC)c1C[NH3+]
",0.1094,0.867054376123,3.9563699882770496
"Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)C2=CN=C(C(=O)N3CCC(C)CC3)C2)C1
",3.0590200000000003,0.677791783337,3.312198657269501
"N#Cc1cccc(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1
",3.37158,0.760668099852,2.1359626822982225
"CS(=O)(=O)NC1CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1
",1.1301,0.7117114879,2.6413586781158926
"COc1c(Cl)cccc1NC(=O)CCc1cccc(C)c1
",4.22832,0.8615276943629999,1.7844694352952717
"CCOC(=O)[C@@H](C)CNC(=O)C(=O)Nc1cccc(C)c1C
",1.55734,0.644286844023,2.496740378562439
"CN(CCc1cccs1)c1cc(Br)cc(F)c1C(N)=O
",3.4275,0.872970606495,2.5804595716152128
"COc1ccccc1CNC(=O)N[C@@H](C)c1nc(C(C)(C)C)cs1
",4.0096,0.828329753436,2.700844266517768
"O=C1CCCCN1C1CC[NH+](Cc2ccc(-c3ccc(F)cc3)s2)CC1
",3.114,0.863852157206,3.3835226068725675
"COc1ccccc1NC(=O)Nc1cccc(CN(C)C(C)=O)c1
",3.3175,0.8690668042730001,1.8337974423367476
"CC1(C)C([NH2+]Cc2cncs2)C1(C)C
",1.6411,0.815865092512,4.132100128311681
"N#Cc1cc2c([nH]c1=O)CC/C(=C/NCCO)C2=O
",-0.15872,0.532931370537,3.148865489242949
"COc1cc(Cl)c(NCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
",3.5346,0.721496259398,2.0808143606315035
"N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1cccs1
",3.4178800000000003,0.739717175695,3.567325947336885
"O=C(CCC1CCCC1)N1CCC[NH2+]CC1
",0.7525,0.768717578658,3.3370031398327846
"Cc1ncc(C(=O)N2CCN(CCCOc3ccc(F)cc3)CC2)c(=O)[nH]1
",1.44432,0.782351628109,2.172078409390469
"CC[NH+]1CCN(C(=O)CC2CCN(C(=O)c3sccc3-c3ccccc3)CC2)CC1
",2.4044,0.798307170612,3.2154628921546364
"CC[NH+](Cc1cccc(C)n1)CC1(CS)CCOCC1
",1.52142,0.7859821019850001,4.286828582909987
"N#Cc1ccccc1CSCCNC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
",4.7805800000000005,0.555786843451,2.630545760038318
"CC(=O)O[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c1cnc2C
",4.38592,0.590519439731,3.211356765550903
"CCOP(=O)(Cc1ccc(-c2nc3ccccc3o2)cc1)OCC
",5.2609,0.526911741005,2.316068924391356
"CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](CO)c1ccco1
",2.0229,0.717323757854,2.869897388196508
"Cc1ccc(C#CCCO)cc1N1C[C@@H](C)CS1(=O)=O
",1.51482,0.849086901472,3.468291313863244
"CC(C)[C@@H](C#N)N1CCN(C(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)CC1
",2.46838,0.753392391245,3.2359593956648247
"CCOC(=O)c1nc(-c2ccc(OC(C)C)cc2)no1
",2.7005,0.778041917614,2.1036624986881414
"Cc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C
",3.21864,0.7624472723119999,3.22417786108549
"Cc1ccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1C
",4.52174,0.559534351995,3.0858816954792747
"Cc1cc(COC(=O)c2ccc([N+](=O)[O-])c(C)c2)on1
",2.55664,0.482465070121,2.1909143967900384
"COC(=O)[C@H](C)N(C(=O)C1C(C)(C)C1(C)C)C1CC1
",2.2211,0.7356863665800001,3.1904800013505863
"C[C@@H](N[C@H](C)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
",3.2232,0.659837047275,2.8798345119423288
"N#CCc1ccc(OC[C@H](O)Cn2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1
",3.70858,0.470374614766,2.741742572512619
"Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)O2
",3.03294,0.670860359166,4.753056306148098
"CC(C)OCCCNC(=O)c1cn(C)cc2c(=O)n(-c3ccccc3)nc1-2
",2.2207,0.650559648321,2.4494215083967252
"CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(C)(C)C)cc1
",3.4535,0.903003642517,3.1994692175195656
"CCN(CC)c1ncc(CN2CCO[C@H](c3nc(C)cs3)C2)s1
",3.32772,0.783156874375,3.2945589278092764
"Cc1c(C(=O)OCc2nncn2C2CC2)cccc1N1CCNC1=O
",1.80802,0.8437488267730001,2.718083955569925
"COc1ccc([C@@H](C)[NH2+]Cc2nc(C)sc2C)c2ccccc12
",3.74634,0.752556164154,3.5202428438931936
"O=C(c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1)N1CCC2(CC1)OCCO2
",1.389,0.7362076841670001,3.4663636915949603
"CN(C)C(=O)c1cccc(NC(=S)NC(=O)CC2CCCC2)c1
",2.7817,0.827004131575,2.0982445806661403
"COc1ccc(-n2nc(C(=O)N3CCC[C@@H]4CCC[C@@H]43)cc2C)cc1
",3.5940199999999995,0.83693580934,2.902311435019252
"NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccncc2)cc1
",2.218,0.305744890425,2.1837377720756983
"O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](CCO)CC1
",-1.8939,0.515785662044,5.144752982553001
"C[C@H]1CN(Cc2ccccc2C[NH2+]Cc2c(F)cccc2F)C[C@H](C)O1
",2.8376,0.851266973793,3.70864810826469
"Cc1ccc(C(=O)N2CCC[C@@H]3CCC[C@H]32)c(NN)c1
",2.68532,0.6404605366030001,2.9374334841125904
"O=C(Cc1ccccc1Cl)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2
",4.8792,0.652643524562,2.1190875002995604
"Cc1c(C)c2ccc(OCC(=O)Nc3ccc(N4CCC(C)CC4)cc3)cc2oc1=O
",4.66364,0.580910838228,2.2295867455604395
"C[C@H](NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2ccccc21)c1ccccc1
",3.1689,0.534493657097,2.4580331731231557
"O=C([O-])CSc1ccc(NC(=O)c2cccc3ccccc23)cc1
",2.9341,0.720935429287,2.159007385929817
"CN(C)C(=O)c1ccccc1NC(=O)c1ccc(Cl)o1
",2.8871,0.938357340418,2.0162011100767536
"COc1cc(OC)cc(C(=O)N(CCC#N)Cc2ccco2)c1
",2.85288,0.7794579744,2.2281868735655497
"C[C@@H](CCCl)Sc1nc(C2CC2)ns1
",3.525,0.575434667807,3.642535135901438
"CC[C@@H](NC(=O)C(=O)Nc1cc(C)nn1C)c1ccc(Cl)cc1
",2.58792,0.841571467157,2.692469217519566
"Cc1ccc(C[NH+]2CCC(C[NH+](C)Cc3ccc(Cl)s3)CC2)o1
",1.81272,0.8167955769859999,5.071966620116969
"N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccc(Cl)cc1
",4.55348,0.558712985143,2.3718902245854943
"CC(C)CCC(=O)N1CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1
",2.0380000000000003,0.742725658783,2.7261047250650723
"Cc1cc(NC(=O)C[NH+]2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)no1
",1.67262,0.672091003849,3.3356273146836184
"CN(Cc1cscn1)c1ccc(S(=O)(=O)C(C)(C)C)nc1
",2.7467,0.8601211496629999,2.9002808673957325
"CCOC(=O)C1(C)CCN(C(=O)c2cc(CC)n[nH]2)CC1
",1.7775,0.864815844182,2.7225754506708952
"C[C@H]1CCCC[C@@H]1Nc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
",2.2328,0.654596495354,3.0315766937687063
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](C2CC2)CC1
",0.7842,0.746843539815,3.64908421015622
"COc1ccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)cc1OC
",3.2396,0.558733933922,2.122000621585741
"Cc1cccc(C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1
",3.81262,0.647300638775,3.1981927310966665
"Cc1ccc(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])n1
",2.81192,0.558673671886,2.933924248232984
"CCOc1c(Cl)cccc1NC(=O)C(=O)NCc1cccc(OC)c1
",3.0022,0.7663051228,1.9831815658469691
"CN(Cc1cnn(C)c1)C(=O)CNc1cccc(OC(F)(F)F)c1
",2.3892,0.876124497315,2.3691181186753347
"CCOc1cc2c(cc1NC(=O)N(C)Cc1nc(CC)no1)O[C@@H](C)C2
",3.018,0.842428790663,3.054922233723377
"Cc1ccc2c(c1)=[NH+][C@@H](CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C1)[NH+]=2
",-2.88028,0.430949661854,4.546826556623161
"C[C@H]1CN(S(=O)(=O)c2sccc2Br)C(C)(C)CO1
",2.6986,0.8168694252359999,3.5772675353728123
"COC[C@H]1CN(C(=O)NCc2cccc(Oc3ccccc3)c2)CCO1
",3.0357,0.854632386529,2.5437639369012377
"O=C(c1cnc(-c2ccccc2)nc1)N(C[C@@H]1CCCO1)c1ccncc1
",3.3644,0.6845312256999999,2.7874367250650725
"Cl[C@@H](CSc1nnnn1-c1ccccc1)c1ccccc1
",3.7345,0.515906506241,2.5918655499123218
"CCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(Cl)cc3)nnc12
",1.4113,0.601236995655,2.629552436596219
"Nc1c2c(-c3ccccc3)nc(NC3CC3)nc2nn1-c1ccc(C(F)(F)F)cc1
",4.6578,0.488864979362,2.467364711471223
"CC1(C)CCC(C[NH3+])([C@@H](O)c2ccncn2)CC1
",1.3385,0.8592108375040001,4.135656035372811
"CC1(C)C[C@](O)([C@@H]2Cc3ccccc3N2)C(C)(C)O1
",2.7318,0.812382494873,3.8402079589351747
"CCCC[NH+](CC)[C@H]1CC[C@](N)(C(N)=O)C1
",-0.5734,0.592692818235,5.24737071736594
"Cc1cccc(Cl)c1NC(=O)c1ccc(N2CCCCCC2)nc1
",4.67612,0.8409038064759999,1.9389418340903541
"O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1
",4.4779,0.7409327610809999,1.876421365683216
"Cc1ccc(CCN2C[C@H](C(=O)NCc3cccnc3)CC2=O)cc1
",2.09742,0.881517157483,2.447077384019078
"O=C([O-])c1ccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)cc1
",1.2333,0.632541313469,2.772655405062979
"C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)NC(C)(C)C
",3.5291,0.570122490784,2.5032938139625878
"COc1cccc([C@H](NC(=O)Nc2cccnc2C)c2nccn2C)c1
",3.0432200000000003,0.7318624123659999,2.736156884707343
"Cc1cc(C)c(NC(=O)CSCc2c(C)noc2C)c(C)c1
",4.0886,0.868311262054,2.2422164341098334
"O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NNc1ccc(F)cc1
",2.4229,0.512349321676,2.1846423451011745
"CCc1cccc2c(C(=O)CN3CCC(C(=O)N4CCCC4)CC3)c[nH]c12
",3.2474,0.8123238993970001,2.292464423376483
"CN1C[C@H]2CN(Cc3ccccn3)CCN2C1=O
",0.6332,0.782371446649,2.8600436448402675
"Cc1ccc2nc([C@H]3CCCN3C(=O)c3cnn(-c4ccccc4)c3)[nH]c2c1
",4.03432,0.569763152765,2.7421423228990958
"CC(C)(C)[C@@H](Cn1cccn1)NC(=O)NC1CCCCC1
",2.9297,0.8881726961159999,2.8672825453280613
"CSc1sc(C#N)c2c1/C(=N\OC(=O)c1ccccc1Cl)CCC2
",4.89248,0.415490049376,3.0423966048949964
"CC(C)N(C[C@@H]1CCCCO1)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1
",1.0519,0.809337598971,3.004608034836381
"C[C@@H]1CCCCN1C(=O)Cn1c(CN(C)C(=O)c2ccccn2)nc2ccccc21
",3.1045,0.6456567300399999,2.7923416832639902
"Cn1nc(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc2c1=O
",2.6109,0.667827719005,2.8487675545859314
"COc1cccc(CNC(=O)c2cn(C)nc2-c2ccccc2Cl)c1O
",3.3847,0.706377634977,2.1713538308756744
"CCNc1ccc(C[NH3+])cc1
",0.8603,0.670827499856,2.7197864405155934
"N/C(=N/OCC(=O)N(Cc1ccccc1)C1CC1)C(F)(F)F
",2.0287,0.498425685797,2.527214126417526
"C=CCS(=O)(=O)N1C[C@@H](CC)[NH2+]C[C@H]1CC
",-0.0616,0.712741667392,5.045095615156951
"CC(C)c1ccc(C[C@H](O)CCC(F)(F)F)cc1
",4.0559,0.8152610795469999,2.536980035372812
"Nc1cc(Cl)c(Cl)cc1-n1cccn1
",2.7613,0.758066908601,2.290945674449535
"O=C(c1cc2sccc2[nH]1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
",1.4332,0.753460422861,3.91188208797435
"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NC(C)C)CC1
",0.5061399999999999,0.7944713180290001,3.0702126086409565
"C[NH+]1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1
",-0.7303,0.803334083423,3.0740190050475538
"Cc1csc(N2CCN(CC(=O)NCc3ccccn3)CC2)n1
",1.28492,0.904634723504,2.1574339176351423
"COc1ccccc1COC1CC[NH+](Cc2cccc(C(N)=O)c2)CC1
",1.5582,0.799372318257,3.1905199510021216
"Cc1cc(S(=O)(=O)NCCNS(C)(=O)=O)ccc1Br
",0.58502,0.729699974698,2.175897251216824
"CCCN1CCO[C@@H]([C@@H](CC)[NH2+]C)C1
",0.069,0.7005168573739999,4.349039009386819
"COc1ccc(C[NH+]2CCCN(c3ncccn3)CC2)cc1OC(F)F
",1.3818,0.8473004101,3.801396560383018
"C[C@H](C(=O)N1CCCC1)N1CCN(c2ccc(Cl)c(C#N)n2)CC1
",1.73958,0.8393402400669999,2.822937911108472
"CN(Cc1cc(Cl)ccc1[N+](=O)[O-])[C@H]1COC[C@@H]1C(=O)[O-]
",0.4449,0.590214445256,3.688350782837532
"Cc1ccc(NC(=O)c2sccc2C2CC2)cc1C(=O)NC(C)C
",4.32442,0.814414285193,2.1519139228711364
"O=C1NC2(CC[NH+](Cc3ccccc3)CC2)N=C1c1cccc(Cl)c1
",1.8341,0.873477326136,3.890676541026455
"CCc1ccc(C[C@]2(O)CCCC[C@H]2C)[nH+]c1
",2.5468,0.854998990658,4.426852742221628
"COc1cccc(C[NH+]2CCC[C@]3(CCN(C(=O)C4CCOCC4)C3)C2)c1
",1.5192,0.878564104286,4.528333438026475
"CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1N
",2.7546,0.8647625785519999,2.031238033153677
"CC(=O)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1
",4.374,0.616351506687,2.144010102644163
"CC(C)(CNC(=O)/C=C/C1CC1)c1ccccc1Cl
",3.7,0.7944837009929999,2.4729720204475956
"Cc1occc1C(=O)N/N=C1/C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
",3.17712,0.510099963704,2.4338325847743896
"CCn1cc(C(=O)Nc2cc(C)ccn2)c(=O)c2cc(Cl)ccc21
",3.63052,0.7702817754699999,2.1804431369406494
"COc1ccc(OC)c(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc3n2)c1
",4.1684,0.625541621031,2.8932708831645098
"Cc1cc(C(=O)NCc2c(C)n[nH]c2C)c2cccc(C)c2n1
",3.12158,0.770489302369,2.2936505902815263
"COC(=O)[C@@H](CO)NC(=O)c1cn(Cc2ccccc2F)nn1
",-0.2708,0.733558070059,2.664459670816271
"CCOc1ccc(C(=O)N2CCC[C@H](n3cc[nH+]c3)C2)cn1
",1.5732,0.868786143889,3.6988146492599614
"O=C(Cn1cc(Br)ccc1=O)Nc1ccc([N+](=O)[O-])cc1
",2.1577,0.676225960039,1.9750263790528602
"C[C@@H](c1ccccn1)N(C)Cc1nc(-c2cc(F)c(F)c(F)c2)no1
",3.7419,0.6386278971980001,2.9526496917113865
"Cc1ccc(F)c(C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)c1
",0.55852,0.8247316268089999,3.6591801482842867
"CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(Cl)c1C)CC(=O)N2
",2.90822,0.5432429676120001,3.2035248680753265
"O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCS(=O)(=O)CC1
",2.8824,0.6847289984139999,2.3167147192344704
"CCCNC(=O)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1
",1.5178200000000002,0.616069590699,2.018334308691278
"CO[C@@H](C(=O)N[C@H](CO)C(C)C)c1ccccc1
",1.5072,0.813101877006,2.785883160156345
"CCCc1[nH+]ccn1[C@@H](C)[C@@H](C)C(=O)OC
",1.6248,0.720972702705,4.751444452366254
"Cc1ccc(NC(=O)c2cn(C)nc2C)cc1S(=O)(=O)NC1CC1
",1.7299400000000005,0.867062069773,2.2322770643450465
"O=C1CS[C@@]2(C(=O)Nc3ccccc32)N1c1ccc(OC(F)(F)F)cc1
",3.4701,0.848090810061,3.4795115006385213
"CC[C@@H]1c2ccsc2CCN1Cc1nc(-c2ccccc2OC)no1
",4.3161,0.653946175422,2.854527120583884
"O=C(NCc1ccc(Cl)c(Cl)c1)c1c[nH]c2cccnc12
",3.7997,0.7476330722139999,2.0562828512014004
"Cc1cc(NC(=O)[C@H](C)N2CCN(C3=[NH+]CC(C)(C)S3)CC2)no1
",-0.11038,0.815137901149,3.844482373187218
"O[C@H](CSc1ccc(Cl)cc1)[C@H]1CCCc2cccnc21
",4.3081,0.817249497398,3.235359304772887
"CC(=O)Oc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1
",4.6243,0.421457151204,2.40440875536029
"COc1ccccc1C[C@@H]1CCCN1c1cc(C(N)=O)ccn1
",2.4006,0.920681123921,2.661770815921164
"COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1Br
",1.8795,0.873042323758,2.363732729682992
"CSC1=N[P@@](=S)(SC)N2CCCC2=C1C#N
",3.22248,0.68235844626,4.753206791022935
"COc1cccc(C[C@@H](NC(C)=O)C(=O)NN2Cc3ccccc3C2)c1
",1.7894,0.836593698568,2.722151687202146
"CC(C)[NH+]1CC(=O)N(/N=C/c2ccccc2)[C@H]1c1ccccc1
",1.8548,0.865778031284,3.9054412305577015
"C[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C1CCC1
",1.1507,0.6936845731810001,3.1517919197993693
"CNC(=O)NCc1[nH]c(-c2ccccc2)c[nH+]1
",0.9248,0.732786753852,3.322525608528154
"COc1ccc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1[N+](=O)[O-]
",2.93094,0.615742121355,2.05347601452506
"CN(C)c1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
",3.1059,0.577700812148,2.32084415505442
"CC1(C)CC[C@H]2[NH2+]C3(CCCC3)CO[C@H]21
",1.45,0.649693416207,5.474369018261771
"C[C@@H](C(=O)N1CCSCC1)n1cccn1
",1.0195,0.764463794927,3.0148118605640635
"C[C@@H](NC(=O)Nc1ccc(F)c(C(N)=O)c1)c1cccc2ccccc12
",3.9605,0.641746923885,2.3811645941027244
"COc1ccc(C[NH2+][C@@H](C)c2ccc(C#N)cc2)cc1Br
",3.15398,0.8917104567990001,3.407780068144226
"CCSc1ccccc1NC(=O)c1ccc(C[NH3+])o1
",2.3858,0.824793783724,2.692166892242465
"Cc1ccc(-n2ncc(C(=O)Nc3ccccc3Br)c2C2CC[NH2+]CC2)cc1
",3.63632,0.634031206504,3.0074861771412955
"COC(=O)c1cccc2c1CCCN2C(=O)c1cccc(OC(F)F)c1
",3.6676,0.7590561539139999,2.2324533040052827
"Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)CC2CCCC2)CC1
",3.71804,0.80471166398,2.2601176778143515
"CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCN1C(=O)CCC1=O
",-1.6024,0.629287721351,4.6539455047235565
"COc1cccc(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1
",3.2434,0.895808261161,2.6311419875652966
"COc1ccccc1CNC(=O)CCCN1C(=O)CCn2nc(C)cc21
",2.03342,0.827478631298,2.4076003834345543
"CC(C)c1cnc(C[NH+](C[C@H]2CCCO2)C2CCCC2)o1
",2.3045,0.876050369194,4.561564348909078
"C[C@@H]1CCC[C@@H](NS(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)C1
",3.0444,0.852498112074,2.8926125294598486
"C[NH+](C)Cc1cc(CNC(=O)C[C@@H](O)c2ccccc2)ccc1F
",1.2101,0.72298113731,3.2890842101562203
"COC(=O)c1c(C)cc(OCc2ccccc2)cc1O
",3.06622,0.8587261919589999,1.8109374986881408
"CC[C@@H](C)[NH2+][C@H]1CCCN(C(=O)OC(C)(C)C)C1
",1.7478,0.8432814689839999,4.093590047911447
"CCCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4cccc5ccccc45)C(=O)[C@@H]13)O2
",3.0794,0.611291390914,4.713721071923235
"CCC[C@H]1CCc2c(sc(=O)n2CN2CCC(C)(C(=O)OCC)CC2)C1
",3.4375,0.694809875906,3.4339692305621545
"CC[C@@H](C)CN(C)C(=O)Nc1cccc(C)c1Cl
",4.15822,0.839960066339,2.641299266142044
"O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(C(=O)CCCl)CC1)c1ccc(F)cc1
",2.8504,0.66665646033,2.9616138695898484
"COc1cc(C)ccc1OC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1
",3.40864,0.5982610777340001,2.5509449945242206
"O=[N+]([O-])c1ccc(Br)cc1N[C@H]1c2ccccc2C[C@@H]1O
",3.4275,0.644104741828,3.0296083825081563
"COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(F)cc3)oc2C)c1
",4.66362,0.690771568818,1.96694097523816
"COc1ccc(CCN2C(=O)O[C@@H]3CN(S(=O)(=O)N4CCCC4)C[C@@H]32)cc1
",1.0833,0.7298895687970001,3.2407629838574543
"O=C(CN1CCCOC1=O)N1CCC[C@@H]([NH+]2CCCCCC2)C1
",0.2786,0.830386680301,4.143119307727866
"COc1cc(C(=O)N(C)[C@H]2CCCC[C@H]2C)cc(OC)c1OC(F)F
",3.9559,0.7468003465449999,3.0877670911278496
"CCOC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(C(C)C)cc1
",3.03212,0.848888588866,3.395586229009437
"C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)C1
",3.7406,0.762513539989,2.566087599137948
"COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C(C)(C)C)cc1
",3.0375,0.849558077302,3.1354141965877003
"CCn1/c(=N/C(=O)[C@H](C)OC)[nH]c2ccc(Br)cc21
",2.214,0.942664745396,3.5479171032012715
"Cc1noc(C)c1[C@@H](C)C[NH2+][C@H]1CCC[C@H](C2CC2)C1
",2.92714,0.891005351932,4.5916447394279585
"C[NH+](CCCO)CC(=O)Nc1cc(F)cc(F)c1
",-0.1996,0.684300187516,3.7984899254827016
"O=C(CSc1nncs1)N1CC=C(c2ccccc2Cl)CC1
",3.5995,0.769627734508,2.554282491802141
"O=C(/C=C/c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1
",2.1558,0.725513368585,2.8417402521369763
"Cc1ccc(NCC(=O)N2CCC(C)CC2)cc1Cl
",3.31882,0.904718821208,1.931916577777056
"CCc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1
",4.35792,0.745730116298,1.6485123681757674
"N#Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1
",3.16348,0.6105398255510001,2.2206416755063056
"CCCOCc1ccccc1CNC(=O)N1CC[NH+](C2CCCC2)CC1
",1.9659,0.734484662596,3.398015521852324
"CC(=O)c1c(C)[nH]c(C(=O)Nc2cccn(Cc3ccccc3)c2=O)c1C
",3.29644,0.6705634030259999,2.2073142695303307
"COc1ccc(F)cc1NC(=O)N[C@@H](C)c1ccc(-n2ccnn2)cc1
",3.2977,0.7230439087180001,2.6523408763913348
"Cn1cnc(CNC(=O)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1
",1.7422,0.821169377353,2.609750910498894
"Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1
",3.48812,0.6999196931999999,3.2296284974745286
"CC[C@H]1CO[C@H](C)CN1[C@@H]1CC[C@]([NH3+])(CO)C1
",0.0112,0.7549317808079999,4.889047962639691
"C/C([O-])=C(/Cl)C(=O)Nc1cccc2ccccc12
",2.6089,0.664643780551,2.410380964453454
"Cc1ccc(CN(C)C(=O)c2cc3c(F)cccc3[nH]2)o1
",3.48062,0.7833921796600001,2.3161453153474234
"C#CCN(CC(=O)Nc1nncs1)[C@H]1CCc2ccccc21
",2.0993,0.862600386341,3.1658350819522685
"C[C@H]([NH2+]C[C@](C)(O)C[NH+](C)C)c1ccc(F)cc1Cl
",-0.000999999999998,0.697743901013,4.993192526982512
"COc1cccc(OS(=O)(=O)c2ccc(CNC(C)=O)cc2)c1
",2.099,0.8209991947399999,1.8829866479738333
"Cc1[nH]cnc1C[NH+]1CCC(Oc2cccc(F)c2)(C(=O)[O-])CC1
",-0.39638,0.809282663248,4.154774206704951
"O=C(N[C@@H](CO)Cc1ccccc1)OCc1ccccc1
",2.5164,0.855909142198,2.120647069661743
"CN(CC[C@H]1CCCC[NH+]1C)Cc1cnc2cnccn12
",0.6184,0.8925370677560001,4.602331057610215
"C[C@H]1CC(C)(C)C[C@](CO)([NH2+]Cc2nc(-c3ccsc3)no2)C1
",2.4388,0.8789621533480001,4.4418648238874505
"C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O
",2.6422,0.545233153644,3.589168490995143
"Cc1ccc(NC(=O)Cc2csc(-c3cnccn3)n2)cc1C(F)(F)F
",4.10852,0.713987468858,2.391642345101173
"N#Cc1ccc(Sc2nnc(-c3ccncc3)n2-c2ccccc2)nc1
",3.74718,0.537863477086,2.3595727462069167
"CC[C@@H]1Oc2ccc([C@H](O)c3ccco3)cc2N(Cc2cccc(OC)c2)C1=O
",4.0741,0.658131039457,3.2120179841265784
"O=C(NCc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1ccoc1
",3.6010000000000004,0.727761404651,1.8340320054074104
"CCc1ccc(NC(=O)[C@H](C)Oc2ccc(OC)cc2)cc1
",3.6636,0.8614048331569999,1.9965232022996648
"COc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1
",2.4618,0.916401486005,1.6850886281658433
"CC[NH2+]CC(=O)Nc1cc(C)ccc1O
",0.22242,0.636381295621,3.1248340568902204
"CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2c(C)noc2C)c1
",2.0806400000000003,0.8331204646439999,2.768605697394584
"C[C@H]1C[C@H](NC(=O)Cc2ccc(F)cc2F)CC[NH+]1Cc1ccccc1
",2.2595,0.8455032496989999,4.000651639618386
"COC(=O)[C@H]1CCC[NH+](Cc2cccc3c2OCO3)C1
",0.3832,0.8302050859829999,4.2850202913162745
"Cc1cc(C)n(-c2nc(C(C)C)cc(N3CC[C@@H]([NH3+])C3)n2)n1
",1.22314,0.935976445745,3.6539759867441983
"Cc1cc(Cn2nnnc2CCl)cc(C)c1F
",2.21614,0.791289385355,2.565737285604877
"COCC[NH+](C1CC1)[C@H]1CC[C@](C#N)(NC(C)C)C1
",0.49298,0.719388201592,5.259641475895778
"N/C(Nc1cccc(Oc2ccccc2)c1)=[NH+]\CCO
",0.2784,0.476340338045,2.7845643365054955
"COc1ccccc1NC(=O)Cn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
",3.45134,0.542855386051,2.2325616345481443
"Cn1nc2n(c1=O)CCN(CC1(CN3CCOCC3)CCCCC1)C2
",0.6801,0.814322516788,3.0045323742166845
"CC(C)C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1
",3.8266,0.851486312956,2.261116381432526
"O=C(CN1CCN(C(=O)c2ccccc2)CC1)NC1CCCCCC1
",2.2834,0.8551936087369999,1.7989894869669474
"Cc1c(C(=O)c2ccccc2)oc2ccc(NC(=O)[C@H](C)Cl)cc12
",4.53802,0.535039587845,2.5405156682503645
"COCCN1C[C@@H](C2CC2)[NH2+]Cc2ccccc21
",0.995,0.871846719984,3.78230133714796
"O=C(C1CCCC1)N1CCC[C@@H]1c1ccccc1
",3.5403,0.7593665919949999,2.1900833735440752
"Cc1ccccc1COc1cccc(NC(=O)N2CCC(n3cc[nH+]c3)CC2)c1
",4.05862,0.6868771700849999,2.9198352382633086
"Cc1ccc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
",3.0354400000000004,0.869866342694,1.907734463862312
"C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
",3.6429,0.459179750748,1.7865141759582386
"CC(=O)Nc1ccc(C[NH+]2CCN(CCO)CC2)cc1
",-0.6622,0.6988990858959999,3.348802435067551
"CC[NH+]1CCN(c2ccc(NC(=O)c3sc4nc(C)nc(C)c4c3C)c(C)c2)CC1
",2.90208,0.670489131687,3.3496910657052235
"COc1ccccc1CN1CCN(C(=O)C(=O)Nc2ccc(C)cc2)CC1
",2.28652,0.844107519466,1.9022366511487103
"C[NH+](Cc1ccccc1)CC(C)(C)CN1CCO[C@@H](C(N)=O)C1
",-0.0864,0.76087424615,4.064237471816444
"CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(N[C@@H]3CC(C)C)C(=O)N(C)c3ccccc32)cc1
",2.6404,0.6814979390100001,4.103227246269169
"FC(F)(F)c1cc(I)cnc1Cl
",3.3584,0.518967894205,2.7676601718296734
"Cc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])nc2C)c(N(C)C)c1
",1.7905400000000002,0.6478365350990001,2.536440851327296
"C[C@@H]1SCCC[C@]1(C[NH3+])N(C)CC[NH+](C)C
",-1.0411,0.684312051067,5.911224058806327
"CC(=O)Oc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3C)cs2)cc1
",5.41642,0.336733188463,2.39623770272871
"C[NH+](C)CCN(Cc1ccco1)C(=O)c1cnc(-c2ccccc2)nc1
",1.5235,0.707698445182,2.9733587202328917
"CCc1cccc(CC)c1NC(=O)N1CCC(OCc2ccccc2F)CC1
",5.1636,0.718295088787,2.2249744677395853
"CC(C)(C)c1ccc(OCCCC(=O)Nc2nncs2)c(Br)c1
",4.3958,0.701978027309,2.335842417204603
"CC1(C)CCC[C@H]1[NH2+]CCCCC#N
",1.82238,0.672476503306,4.534117384422147
"O=C(CCNS(=O)(=O)c1cccc(Br)c1)NCc1ccccc1Cl
",3.0873,0.6985388957199999,1.9284824021530491
"COCC[NH+]1CCC[C@@H]1CNC(=O)NC(C)(C)c1ncc(C)s1
",0.67952,0.6952719229500001,4.850986750662598
"CC(C)CN1C(=O)c2ccccc2N[C@H]1C1CCCCC1
",4.1167,0.871998933381,2.86778515288999
"CNC(=O)[C@@H](C)CN(C)C(=O)CCc1nc(C(C)(C)C)no1
",1.1402,0.861811623257,3.0938693989283967
"COc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1
",2.9781,0.6140031091529999,2.4828146892458167
"Cc1nn(C)c2ncc(NC(=O)NCCCSc3ccccc3)cc12
",3.58062,0.51070467789,2.2646627746381807
"O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2
",3.5929,0.617445677333,2.405927802958248
"Cc1noc(-c2ccccc2C(=O)NC[C@@H](C)c2ccsc2)n1
",3.64002,0.756296975445,2.7995022844526343
"Cc1cc(C(=O)NC2CCCCC2)cc(S(N)(=O)=O)c1C
",2.0133400000000004,0.8991229071629999,2.0335480738734653
"Cc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c(C)c1
",3.5093400000000003,0.75263424833,3.3515425628878366
"Cc1ccc([C@@H](CNC(=O)C2CCCCC2)N2CCOCC2)o1
",2.65782,0.902692143315,2.6967294110573707
"COc1ccccc1OCCC(=O)N[C@@H]1CCCC[C@@H]1C
",3.159,0.8632950025630001,2.5339053577363178
"COc1cccc(N2C[C@@H](C(=O)NCC[C@H](O)c3cccs3)CC2=O)c1
",2.3495,0.780546157964,2.9731217049382885
"CC[C@@H](C)NC(=O)Nc1c(-c2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2)c1N
",5.3483,0.504927888172,2.694580438067229
"Cc1ccc(C)n1Nc1nccn(C2CC2)c1=O
",1.87174,0.902123376439,2.877237272145761
"CC(C)(C)c1ncc2c(n1)CN(c1cc(N3CCOCC3)ncn1)C2
",1.9209,0.832058057652,2.772980082330488
"COc1cccc([C@@H]2CC(c3ccc(F)cc3)=Nc3nc(CCCO)nn32)c1
",3.4646,0.6954571490979999,2.9893071967786025
"Cc1ccccc1C(=O)NCCC(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C
",3.82794,0.849309149955,2.8772041768749634
"COc1ccc(C[NH+](C)C2CCS(=O)(=O)CC2)cc1OC
",0.2957,0.8688246154350001,3.7528185746406533
"CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cn(CC)c3ccc(F)cc3c2=O)cc1
",3.4433,0.59074237183,2.2469505814304505
"CC(=O)C1(c2ccccc2)CCN(Cc2c[nH+]c(CC3CCCC3)[nH]2)CC1
",3.6843,0.824484640159,3.3073138878360746
"CC[NH+]1CCC(NC(=O)CS[C@H](C)c2cccs2)CC1
",1.7257,0.8449107223450001,4.289789716513225
"COc1ccc([C@@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)c2ccccc12
",3.72198,0.8809489705560001,3.732342204250021
"Cc1ccc(C(=O)NNC(=O)COCc2ccccc2Cl)c(O)c1
",2.33182,0.724502260938,2.0452302781576432
"C/[NH+]=C(/N[C@H]1C[C@@H]1C)N1CCN(c2ccccc2F)CC1
",0.0121,0.6117768177699999,3.6391958662108927
"O=C([O-])c1ccc(N2C(=O)/C(=C\C3=Cc4ccccc4OC3)SC2=S)cc1
",2.7747,0.585601019533,2.9133439438560043
"CC[NH+](CCNC(=O)N(C)C1CCS(=O)CC1)C(C)C
",-0.1479,0.7398993801980001,4.591300917592847
"CN(C(=O)NC[C@@H](c1cccc(F)c1)N1CCOCC1)C1CCS(=O)CC1
",1.7515,0.828591011374,3.2942338279621755
"COc1ccc(N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1
",4.11338,0.626317869389,2.583724430216135
"CC(C)COC(=O)c1cccc(C2OCCO2)c1
",2.5448,0.768835254421,2.238252530064313
"CNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1
",2.00748,0.866917809342,3.5526902924638257
"CC1(C)C(C(=O)c2ccc3c(c2)OCCO3)C1(C)C
",3.3227,0.751414165677,2.3629222466919373
"Clc1cccc(N2CCN(c3ncnc4c3nc3n4CCCC3)CC2)c1
",3.1426,0.6856985959659999,2.4226464724806447
"CCN(C)C(=O)NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.2948,0.8709948837710001,2.7298263616811984
"N#C[C@H](NC(=O)c1cc(N2CCCC2=O)ccc1Cl)C1CCCCC1
",3.66908,0.866862853886,2.879205011321353
"Cc1cc(C)c([C@H](Br)Cc2ccncc2)c(C)c1
",4.68556,0.716700719976,2.6965394199881967
"CC(=O)N1CCN(Cc2cc(NC[C@@H]3CCCS3(=O)=O)cc[nH+]2)CC1
",0.1539,0.821838648845,4.184292768634462
"CCc1ccc([N-]S(=O)(=O)c2cc(N)cc(Cl)c2F)cc1
",4.0178,0.830995266028,3.319051717598162
"COc1cccc(CN(Cc2c(C)nn(C)c2Cl)C[C@@H]2CCCO2)c1
",3.57172,0.735134472004,2.8031974273560216
"CCC[C@@H](C)CC1(CC)C[NH2+]C1
",1.7861,0.652248485717,4.459658574634887
"COc1ccc(C(=O)N(C)C)cc1/N=C\c1c(O)ccc2ccccc12
",4.0064,0.6991714682410001,2.3416748003171914
"Nc1ccc(SCc2ccc(F)cc2)cc1
",3.7002,0.627926114417,1.692238441903516
"C[C@H](CCC(C)(C)C)NC(=O)N1CCC(NS(C)(=O)=O)CC1
",1.9244,0.811418676603,2.9011333246578404
"Cc1cc(C[C@@H](C)NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)n[nH]1
",1.6549200000000002,0.736203975263,3.347285995998578
"C[C@H]([NH2+][C@H](C)CC(F)(F)F)[C@@H]1COc2ccccc21
",2.4554,0.8959544760220001,4.324743842759684
"CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2ccc(C(N)=O)cc2F)C1
",3.2201,0.664154153622,3.0751802493228184
"COCc1c(Cl)cccc1NC(=O)N[C@@H](C)c1ccc(Cl)s1
",5.084,0.7503951921940001,2.7764816613974137
"CCNC(=O)[C@@H]1CNCCN1C(=O)N1CCC[C@@H](C)C1
",0.2482,0.7812628671899999,3.155107038190091
"CC[C@H](C)[C@](C)(O)CNC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C
",2.03202,0.7398303984129999,3.6894222993571915
"Cc1ccc(-n2ccnc2SCC(=O)N2CCC[C@H](C(N)=O)C2)cc1C
",2.30514,0.818111761919,2.7425321388867068
"CCc1ccc(/C=N/OCC(=O)N(C)c2ccccc2)cc1
",3.2625,0.596299844261,2.122132148395549
"CCOc1ccc([C@H]([NH3+])C2(C)CCCC2)c(Br)c1
",3.7111,0.87833558373,3.4563194199881964
"CC(C)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
",2.3895,0.6091638771469999,2.0890789284843354
"CN1/C(=C/C=O)Sc2ccccc21
",2.2688,0.502456370253,2.661813554582631
"C=CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1cccnc1Cl
",4.2537,0.418849215699,2.7293549559208614
"Cc1ccc(-n2nnc(C(=O)Nc3c(C)ccc([N+](=O)[O-])c3C)c2C)cc1
",3.661480000000001,0.5462231830100001,2.321324298636359
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(F)cc2Cl)cc1
",3.57932,0.8373825231029999,2.3976498680753267
"CCC[C@@H](C)NS(C)(=O)=O
",0.7242,0.678482883357,2.676313360671795
"Cc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
",4.03284,0.735074639725,2.9892123256689067
"Cn1c(SCc2nnc(-c3ccco3)o2)nnc1[C@@H]1CCS(=O)(=O)C1
",1.6525,0.612998854434,3.2576735378652324
"Cc1ccc(CC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc1O
",3.11022,0.911126701611,2.811030249191811
"Cc1cncc(NC(=O)C(=O)NCCCc2cccc(F)c2)c1
",2.2166200000000003,0.658087680023,2.083539299601052
"O=C(C1CCCC1)N1CCS[C@]12C(=O)N(Cc1ccc(F)cc1F)c1ccccc12
",4.43,0.6951083782170001,3.4714984214463183
"CCc1cccc(OCCSC(=[NH2+])N2CCOCC2)c1
",0.8083,0.504023895881,2.7782309147548325
"Cc1noc(C)c1[C@H](C)Nc1nc(Cl)ncc1Cl
",3.56134,0.85321927693,3.2296927512283844
"Cc1cc(C)c(O)c(C(=O)N(C)C[C@H](O)COCc2ccccc2)c1
",2.6587400000000003,0.807794361586,2.623251297062556
"CC(C)COc1ccc([C@@H](C)NC(=O)[C@H](C)c2cnn(C)c2)cc1
",3.4358,0.828810421108,2.9828825133221386
"C[NH+](Cc1c(F)cccc1N1CCCC1)[C@H]1[C@H]2CCO[C@@H]2C1(C)C
",2.2541,0.912215731082,4.4854114072788045
"C[NH+](C)[C@@H](CNC(=O)[C@H]1Cc2ccccc2O1)c1ccccc1
",0.9921,0.877056700112,3.6403125592290286
"Cc1nc(C)c([C@@H](C)N(C)C(=O)N[C@@H]2CCCc3ccc(F)cc32)s1
",4.6790400000000005,0.824442142593,3.3471502310058736
"C[C@@H](NC(=O)c1ccco1)C(=O)N1CC[C@@H](C)[C@H](O)C1
",0.6272,0.865977866721,3.2524990001672185
"COC(=O)/C=C/c1ccc(OC)c(OC2CCCC2)c1
",3.2028,0.6025139954609999,2.046114985674839
"O=C(CC[NH+]1CCC(c2nnc3n2CCC3)CC1)N1CCOCC1
",-0.7645,0.821534686584,3.678389683729997
"C[C@H]([NH2+][C@H](Cc1ccccc1)C1CC1)C1CC[NH+](C)CC1
",0.8843,0.787465294357,4.911603819274778
"N#C[C@@H](Nc1ccccc1)c1cncn1C1CC1
",2.89478,0.883346290852,2.9277034081538766
"O=C(CC[C@H](O)c1ccccc1)N/N=C/c1ccccc1Cl
",3.3039,0.623138454186,2.4157912632709517
"Cc1ccccc1COC1CCN(C(=O)[C@@H]2CCCN2C(=O)NC(C)C)CC1
",3.08502,0.834198713354,2.749893283546969
"C[C@@H](N[C@H](C)c1nccs1)c1cccc(-n2cccn2)c1
",3.7406,0.757515230796,3.1314041975849927
"CC1CC[NH+](CCCNC(=O)C2CCN(C(N)=O)CC2)CC1
",-0.4018,0.626525461312,3.517356607807104
"CCc1ccc([C@@H](COC)NC(=O)N[C@H]2CCCC[C@@H]2C)o1
",3.4074,0.829248762614,3.4222607645341587
"COc1ccc(S(=O)(=O)N2CCc3cn[nH]c3C2)c([N+](=O)[O-])c1
",1.0735,0.6666857857140001,2.60258424412768
"Cc1ccc(C[NH+]2CCC(CNC(=O)CN3CCSc4ccccc43)CC2)cc1
",2.51842,0.7673345398389999,3.3229130663176054
"O=C(C[NH2+][C@H]1CCCN(c2cccnn2)C1)N1CCCC1
",-0.3688,0.851664040941,3.754185401028948
"O=C(NCc1cccc(Cn2cncn2)c1)C1(c2ccccc2)CCOCC1
",2.6910000000000003,0.715096887311,2.381436089611689
"C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)Nc1ccc(COc3ccccc3)cc1)C2
",3.0499,0.8168034414800001,4.64912904886546
"CCN(C(=O)c1ccc(N2CCCOC2=O)cc1)c1cccc(C)c1
",4.00842,0.816195464611,2.1706011820054627
"CCCC1CCC(C(=O)c2cc(OC)cc(OC)c2)CC1
",4.493,0.6923932668800001,2.053537753417828
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC[NH+](C)C
",0.38612,0.8072823905230001,2.9419295167196293
"Cc1cc([N-]S(=O)(=O)CCC2CC2)ccc1C(=O)N(C)C
",2.83192,0.805498896899,3.3669304336189825
"[S-]C1=NN[C@H]([C@H]2N=NC3=C2CCC3)N1/N=C/c1ccc(Cl)c(Cl)c1
",3.6489,0.626221097964,4.653734474404535
"C[C@H]1CN([C@@H]2CC[C@@](CO)([NH2+]C3CC3)C2)CCCO1
",0.1066,0.781646549145,4.7673294443375935
"Cc1nc(-c2ccc3c(c2)CCN3C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cs1
",3.79872,0.77024301715,2.941278136949544
"CC(=O)Nc1ccc(Nc2ncnc(NC[C@@H]3CCCO3)c2N)cc1
",2.3517,0.63749475186,2.693556230172925
"Cc1cc(C(=O)NNS(=O)(=O)c2c(C)sc3ccccc23)c(C)o1
",3.04286,0.6887259514120001,2.5583090277662417
"COc1ccc(NC(=O)COc2cccc3c(=O)n(C)ccc23)cc1OC
",2.5732,0.721803787512,2.0134717108258755
"O=C(Cc1c(F)cccc1F)N1CCN(C(=O)c2ccc(O)cc2)CC1
",2.1975,0.915589465223,1.9971900795584965
"C#CCOC[C@@H]1CCCN(C(=O)c2cc(-c3cc(OC)ccc3OC)nn2C)C1
",2.6063,0.529288030888,3.040199887374918
"C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1Cl
",4.4593,0.806333302065,2.036849450341311
"Cc1c(C)n(-c2cccnc2)c2ncnc(NCc3ccncc3)c12
",3.4394400000000003,0.6076445614729999,2.460171784121848
"Cc1oc(-c2cccs2)nc1CS[C@@H](C)c1nc(C2CC2)no1
",4.96632,0.600806296797,3.308023263473612
"Cc1nc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)sc1-c1nccn1C
",3.61204,0.509390951711,2.5886602964744547
"COc1ccc(F)c(NC(=O)CN2CCCS2(=O)=O)c1
",0.8083,0.907187478589,2.310791879307521
"CCOc1cc(C[NH+]2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)ccc1OC
",-0.7604,0.737723184621,4.790373334445969
"COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)[nH]c2c1
",1.80154,0.550982814779,2.505597072302661
"O=C1SCCN1CN1CCN(c2ncccn2)CC1
",0.7249,0.826621201266,2.540207460008034
"O=C(Cn1cnc(C2CCC2)cc1=O)Nc1cccc(C(F)(F)F)c1
",3.1683,0.907194830057,2.3191181258087497
"C#CCN1CCN(Cc2ccc([N+](=O)[O-])cc2F)CC1
",1.4847,0.479733043766,2.2768581030837454
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)CC2(O)CCCC2)cc1
",1.9285,0.7545250071100001,3.071608272296705
"CN[C@@H]1C(=O)Nc2cc(N3CCCC[C@@H]3C)c(Cl)cc21
",2.9314,0.8732233762649999,3.3772240711571246
"O=C1N[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)CS1
",1.6745,0.864898608876,3.2593930421349717
"COc1nn(C)cc1C(=O)N1CC(c2nc(-c3ccc[nH]c3=O)no2)C1
",0.4066,0.734173632404,2.8200119973667164
"Cc1ccc2c(c1)nc(C[C@@H](O)C(F)(F)F)n2C
",2.34742,0.898412669842,2.8783136892189667
"CCCCNc1cc(C)nc2c(C)c(-c3ccc(OC)c(OC)c3)nn12
",4.24234,0.617174920671,2.373190922551121
"COc1ccc(C2=N/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1Br
",3.7275,0.419297419584,2.3173548846164547
"CC[C@@H]1CCC[C@](C[NH3+])(Nc2cc(OC)ccc2F)CC1
",3.2172,0.806905256896,3.638468356432536
"Cc1cc[n+](CC(=O)N[C@H](C)CCCC(C)C)cc1
",2.6135200000000003,0.751470521549,2.9152037895918053
"CC(C)OCCS(=O)(=O)N1CC(N2CC[NH2+]CC2)C1
",-1.6956,0.672705343806,3.7964646239978888
"CCN(C(=O)CCn1c(=O)oc2ccccc21)c1cc(C)ccc1C
",3.65454,0.694372968925,2.2629470603524666
"O=C(c1ccco1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
",2.4762,0.815846797902,1.9921458185838643
"CC(C)CC1(C(=O)N[C@@H]2CCC(=O)NC2)CCCC1
",1.9877,0.821550793653,3.1606344527602768
"C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1
",1.8311,0.790227068445,2.512528533256882
"Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc12
",5.44082,0.35366999828900003,2.9314716122258258
"COC(=O)C1(C(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)CC1
",0.7784,0.670389207779,3.039928558178905
"CCOc1c(Br)cc(CCC(=O)[O-])cc1OC
",1.5389,0.807029438325,2.5267588895328643
"C[C@@H]1Cc2ccccc2[C@@H]1NCc1cccc(N(C)C)[nH+]1
",2.5898,0.931367831463,4.221269203890163
"O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccco1
",2.7459,0.840876031575,2.144802034759248
"CCc1ccc(C(=O)OCC(=O)N2CCCC2)o1
",1.6212,0.769466464321,2.0446290006525487
"C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1
",3.9348,0.517053708019,2.407082002572375
"O=C1CN(C(=O)COc2ncnc3sc4c(c23)CCCC4)c2ccccc2N1
",2.9342,0.731749703435,2.60265651276773
"CC(C)(O)/C=C/C1=C[C@@H](O)[C@@](C)(O)C[C@@H]1O
",0.1164,0.5551697527399999,4.540913716624198
"C[C@H](c1nc2ccccc2s1)N1CC[NH+](Cn2nc3n(C)c(=O)c4ccccc4n3c2=S)CC1
",2.24609,0.391009935924,4.0527387944255775
"N#Cc1csc(C(=O)N(C2CC2)[C@@H]2CCc3ccccc32)c1
",3.911880000000001,0.833918129157,3.0961670874467755
"O=C([C@@H](Cc1ccc(F)cc1)c1ccccc1)N1CCCC[C@@H]1CN1CCOCC1
",3.8653,0.701716913486,2.930502413398981
"NC(=O)C1([NH+]2CCCCC2)CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
",1.7909,0.663816602025,3.6138507399289352
"O=C1[C@@H]([C@H](O)c2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccccc1
",3.9547,0.860835536012,3.2013963848520284
"CCCOc1ccccc1C[NH2+][C@@H](C)c1ccccc1
",3.3,0.806221961338,3.104697911403634
"CCc1nn(C)cc1CNC(=O)NCCc1cc2ccccc2[nH]1
",2.5057,0.650440420494,2.511357887602058
"COc1ccc(-c2noc(C3C[C@H](C)O[C@H](C)C3)n2)c(OC)c1
",3.4248,0.8425564599869999,3.3869459148125514
"CCc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1
",3.93122,0.660026765057,2.2002428374348337
"O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccc(OCC(F)(F)F)cc1
",2.1839,0.8392215175130001,2.7394561546296567
"COc1ccc(C)cc1NC(=O)CN1CCc2cc(-c3csc(C)n3)ccc21
",4.43674,0.666441022718,2.2138560062011248
"COCCN(Cc1ccccc1)C(=O)[C@@H](C)NC(N)=O
",0.7184,0.784211109923,2.4379587264506557
"CC(C)CN[C@H](C#N)c1ccc(C2CC2)cc1
",3.37428,0.822178578868,2.7236927296829907
"C[NH+](C)CCN(Cc1ccco1)C(=O)C[C@@H]1CCc2ccccc21
",1.8728,0.8484019526719999,3.5848796876184075
"C[C@@H](CNC(=O)NCc1ccc([S@](C)=O)cc1)Cc1cccs1
",3.1635,0.794408487162,3.1445121611655558
"C[C@H](NCCc1cccc([N+](=O)[O-])c1)c1cncc(F)c1
",3.0222,0.648231672641,2.649118790438882
"Cn1nc(N2CCN(c3ncccn3)CC2)c(=O)n(C)c1=O
",-1.4044,0.712440128666,2.4174784440353925
"COc1ccc(C[C@H]2CN(S(=O)(=O)N3CCCC3)CCO2)cc1
",1.2791,0.819475548853,2.6575141725645217
"O=S(=O)(Cc1ccc(F)cc1)NC[C@@](O)(c1cccs1)C(F)(F)F
",2.7567,0.7500820827069999,3.1433145731342287
"C/C(=C\C(=O)Nc1ccccc1)NNC(=O)COc1ccccc1Br
",2.9912,0.484886427945,2.1156592535114207
"O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cn1cncn1
",3.1403,0.550219033568,2.162307140835365
"COCC[NH+]1CCC[C@@]2(CCN(Cc3cc(F)cc(F)c3)C2)C1
",1.482,0.891843254533,4.717542902875662
"Cc1nn(C)cc1[C@H](C)NC(=O)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1
",1.68242,0.860426685599,4.316896537519448
"CON(C)C(=O)c1ccccc1C(=O)c1cc(C)ccc1C
",3.16784,0.6339305936190001,2.0589533571867573
"Cc1nccn1Cc1ccc(NC(=O)c2cnc([C@@H]3CCCO3)s2)cc1
",3.80012,0.721061106361,2.9609685927716853
"C[S@](=O)c1ccc(C(=O)OCCC(C)(C)C)cc1
",3.017,0.7799019362549999,2.719550227680504
"CCc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
",-0.5137,0.7046659176350001,2.5133530837102995
"CN1CC[NH+](C)CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC1
",-4.6605,0.385655983686,5.528728507269265
"CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2C[NH2+]1
",1.4097,0.483733444072,3.6579071758778823
"COc1cc(/C=C2/N=C([S-])NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
",2.1643,0.37166946669,3.1043209541633434
"Cc1cc(NC2CC[NH+](C)CC2)[nH+]cc1N
",-0.51968,0.655726572386,5.230708475348333
"O=C([O-])CN(C[C@@H]1COc2ccccc2O1)CC(F)(F)F
",0.4406,0.806425595416,3.367850139627391
"C[C@@H]1C[C@H]1NC(=O)c1cnn2c1nc([O-])c1ccccc12
",1.0943,0.772118659017,3.5188704424820787
"CN1CCCc2cc(C(=O)N3CCC[C@@H]3c3nnc4n3CC[NH+](C)CC4)ccc21
",0.7086,0.827899397607,4.122703691792407
"CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)cc2)no1
",4.1309,0.533134683152,2.2775775218249183
"CC[NH2+][C@H](C1CCOCC1)C(C)(C)[NH+](C)C
",-0.7120000000000001,0.670413365491,5.052262637502038
"O=C(Nc1nc2ccccc2[nH]1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
",4.6731,0.496621304376,2.3197639224620783
"CN(C(=O)Cc1ccc2c(c1)CCCC2)C1CCOCC1
",2.7453,0.850778293393,2.259936432538096
"CN(C)C(=O)CN1CCN(Cc2ccc(Br)s2)CC1
",1.7164,0.8371704876839999,2.178547927559352
"Cc1cccc(OCCNC(=O)C[NH+]2CCC(NC(N)=O)CC2)c1
",-0.79438,0.51409435771,3.372525564171013
"CC(=O)C1=C(N2CCCCC2)[C@@H](c2ccccc2)OC1=O
",2.6135,0.630563656676,2.9615466913515287
"CC(C)Oc1cccc(CN(C)C(=O)[C@H]2CCO[C@@H]2C)c1
",2.8572,0.8308957717919999,3.123038036781409
"O=C(NCC(=O)N1CCC(c2cccc3ccccc23)CC1)C1CC1
",3.072,0.921564208635,1.99378008233049
"CCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3c(C)cccc3C)c12
",4.29816,0.6564779875550001,2.247420115684175
"CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCNC(=O)C3)C2=O)cc1
",1.1404,0.8043428899699999,2.969448053340765
"O=C(/C=C/c1cccs1)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2
",4.4793,0.776042009066,2.364525845738965
"CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(C)c(C)c2)c1
",5.16424,0.510578881464,2.378238959982765
"COc1ccc(-n2ccn3cc(-c4ccc(F)cc4F)nc3c2=O)cc1
",3.439,0.555042179968,2.3384220050561755
"Cc1nnc(Sc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)c(C#N)c1C
",3.82802,0.6511653155680001,3.4001030556411846
"CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccccc1Cl
",1.8752,0.8760401912540001,2.029413618323222
"Cc1cc(NCc2c[nH+]n(C)c2N)nc(C)n1
",0.44034,0.822458286583,3.634766418174437
"CCc1csc([C@@H]2CCCN(Cc3ccc(CC(=O)OC)s3)C2)n1
",3.8621,0.706759574735,3.0296469116986744
"Cc1ccc(F)cc1NC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
",1.67962,0.892637982792,2.5168941204138093
"CCCn1ncnc1C[C@H](O)[C@@](C)(CC)[NH+]1CCCC1
",0.4389,0.778419657326,4.805632862365917
"Cc1cccc(C[NH+](C)CCCC[C@@H](C)O)n1
",0.95582,0.7032232199740001,4.248018433710989
"CCN(C(=O)c1ccc(SC)nc1)[C@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",2.684,0.7913985265090001,4.266595090761838
"COc1ccc2c(c1)[C@@H]([NH2+]Cc1cc(C)on1)CC2
",1.74252,0.916535690991,3.744953972485834
"NC(=S)COc1ccc(NC(=O)c2ccc(O)cc2)cc1
",2.3094,0.739216410184,1.7957411432483372
"Cc1ccc(SCCNC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1C
",3.90714,0.628535133773,3.9530158867527927
"COC[C@@H]1CN(C(=O)Nc2ccc(F)cc2OCC(F)F)CCO1
",2.3487,0.858227591076,2.946619227377804
"Fc1ccccc1N1CC[NH+](C2CCN(CC3=c4ccccc4=[NH+]C3)CC2)CC1
",-1.4403,0.702958742935,4.120196406315501
"C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCCc2ccccc21
",3.33808,0.928600992504,2.4877687180190677
"O=c1cc(CO)oc([C@@H](Nc2ccccn2)c2ccccc2Cl)c1O
",3.0876,0.6403694759,3.1298906017872237
"O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCO2
",2.2522,0.8672641464859999,3.1787653194231758
"CCNC(=O)[C@H]1CCCN([C@H](C(=O)OC)c2ccccc2F)C1
",1.8879,0.846453915902,2.904466317970289
"O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)C12CC3CC(CC(C3)C1)C2
",1.7139,0.76166116752,3.8396595773091953
"C[C@H](OC(=O)c1cc(C(N)=O)cn1C)c1nc2cc(Cl)ccc2n1C
",2.5821,0.721828985736,3.0412744428426066
"C[C@H]1C[C@H](C)C[NH+](C(C)(C)CNC(=O)C(=O)Nc2ccnn2C(C)(C)C)C1
",1.0322,0.6943224787369999,4.5848169299113986
"COc1ccc(CNC(=O)N(C)C2CCOCC2)cc1C
",2.32402,0.927577334968,2.181084298398272
"CCO[C@H]1C[C@H]1C(=O)OCC(=O)N1CCc2ccccc21
",1.5439,0.778834303657,3.0647922808132417
"CC1(C)[C@@]2(C(=O)Nc3ccncc3)CC[C@]1(C)/C(=N/O)C2=O
",2.2457,0.498814352143,4.286982985641207
"C[NH+]1CCN(Cc2cc(Cl)ccc2N)CC1
",0.2525,0.7448333542159999,3.5671423215021782
"COc1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)c(OC)c1
",3.5815,0.8422360946699999,1.8785134435345032
"Cc1nn(CC(=O)OC2(C3CC3)CC2)c(=O)c2ccccc12
",2.19072,0.8142590721940001,2.5128865349925564
"O=C(NCCc1n[nH]c(=O)[nH]1)c1cnc(-c2ccccc2F)s1
",1.3331,0.662396214771,2.6964789338129944
"C[C@H](CCO)NC(=O)c1nc(C2CC2)n2ccccc12
",1.7124,0.878084306803,2.90136611905805
"NC(=O)c1ccc(C[NH+]2CCC[C@@H](C(=O)[O-])C2)cc1
",-1.6697,0.721298981279,4.4888943383032665
"CCCNC(=O)c1cccc(NC(=O)c2c(C)nsc2NC)c1
",2.88532,0.753349947582,2.221029676819988
"O=C1Cc2ccccc2Cc2ccc(Cl)cc21
",3.6696,0.6704209738600001,2.06671618937588
"C[C@@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)N1CCNC1=O
",2.1884,0.765574026738,2.8582466249192184
"C[C@@H]1CC(C(=O)NCc2ccccc2Cn2cccn2)C[C@@H](C)O1
",2.7512,0.913605914523,3.1141083874480118
"C[C@@H]1CCC[C@H]([NH+](C)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1
",0.0861,0.653732269182,4.016468749252819
"CCN1CCO[C@@H]([C@H](O)Cc2ccc(C(C)C)cc2)C1
",2.4341,0.8968778851129999,3.019063631596685
"CC(C)C[C@@H]1COCCN1C(=O)c1csc(-c2ccccc2F)n1
",3.8363,0.816697238441,2.8647634767193324
"C[C@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)C1
",3.0107,0.726146885384,4.025513433067844
"CCOc1cc(CNC(=O)C2CCN(c3[nH]c4cc(C)ccc4[nH+]3)CC2)ccc1OC
",3.2305200000000003,0.601859417867,2.999488146126165
"CC(C)c1cc(C(=O)NC[C@](C)(O)c2ccco2)c2ccccc2n1
",3.5887,0.7268317987180001,2.999997603799299
"CCC(CC)[NH+](CC(C)C)[C@@H]1CCC[C@H](O)C1
",2.0194,0.7352697710230001,4.997757339063889
"O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1
",3.3397,0.619441293815,3.4964885304199003
"CCOC(=O)[C@]1(NC)CC[C@H](n2ccc(C(F)(F)F)n2)C1
",2.1482,0.869129985065,3.77025199741243
"COC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.0874,0.689727580633,4.165978126351012
"Cc1ccccc1[C@H]1C(=O)NC(=O)CC12CCCCC2
",3.07562,0.788239692347,3.461753516177524
"NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
",1.1288,0.7998458164480001,2.4449891816480243
"O=[N+]([O-])c1cccc(CN2CCn3cccc3[C@@H]2c2ccccc2)c1
",4.0015,0.5165626270310001,2.6454881321750316
"CCOc1ccc(/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)cc1
",2.8424,0.811819909472,2.309567052393035
"CCCc1nc(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)n[nH]1
",0.3502,0.836687641022,3.56756939304527
"C[C@@H]1CN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1
",4.6084,0.473187942854,3.6391737345053516
"CC(C)[NH+]1CCC[C@H](C(=O)NCc2nnnn2-c2ccccc2)C1
",-0.0182,0.831865488971,3.930933136611892
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",0.3668,0.8667805959289999,3.5104959281244765
"CC(C)Cc1ccc([C@@H](Cl)[C@@H]2CCO[C@@H]2C)cc1
",4.59,0.6925406236310001,3.4982566447537087
"Cc1nc(CNc2cc(F)cc(F)c2)no1
",2.26832,0.871830732906,2.3359730907329475
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",2.1374,0.784130333231,2.7459558452063035
"CCOc1ccc(CN2CCN(c3cccc[nH+]3)CC2)cc1
",2.2216,0.849865404426,2.8027131796719638
"O=C(Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",2.4595,0.731931178744,2.0322916423113937
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)[C@@H]1CCO[C@@H]1C
",2.7701,0.8359200740889999,3.3245775705703355
"O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)[NH+](CCSc1ccccc1)C2
",1.9932,0.824787409494,4.878110015959173
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",2.3519,0.598739105268,3.3023123112250565
"N#Cc1ccc(OCc2ccc(C(=O)N=c3[nH]c4ccccc4[nH]3)o2)cc1
",3.2807800000000005,0.573649592089,2.6858459228896296
"CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cc1Cl
",0.7814,0.7197733929860001,4.0127107912941655
"COc1cc(NCc2ccc3ccccc3n2)ccc1NC(C)=O
",3.8139,0.726775446736,1.9449017003110889
"COCc1c(C(=O)Nc2ccc(OC)cc2OC)sc2cccc(F)c12
",4.4563,0.661382177009,2.181931913067455
"Cc1cccn2c(=O)c(/C=N/NC(N)=S)c(N3CCCC3)nc12
",0.77022,0.499104674278,2.6076439149856667
"CCC[NH+]1CCN(CCOCC)[C@H](C)C1
",0.0219,0.647138096423,4.809686724239934
"Cc1ccc2c(c1)[C@@H](N[C@@H](C)c1nc3ccc(Cl)cc3n1C)CO2
",4.31942,0.738751307982,3.1817142698009526
"CC(C)(C)c1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1
",3.4411,0.856916912902,2.011826750802861
"CS[C@@H]1CC[C@@H](NC(=O)N(C)Cc2cccc3ccccc23)C1
",4.2653,0.872072871547,3.056139132655604
"Cc1cc([C@@H]2CC[NH2+]C[C@H]2c2ccccc2Br)c(C)s1
",3.96194,0.814450128589,4.223763038768459
"CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1
",3.3919,0.57493432326,3.48221882373263
"Cc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)c(C)c1
",4.23454,0.310312291775,2.47007336429796
"C[C@@H](Oc1ccc(F)cc1)C(=O)NCc1cccc(Cn2ccnc2)c1
",3.1542,0.7000346420899999,2.4841565603830187
"CCC[NH2+][C@@H]1[C@H](C[NH+](CC)CC)CCCC1(C)C
",1.0794,0.6892429752920001,5.554057100501715
"CC(C)[C@H](C)[S@](=O)CC(=O)N1CCN(c2cccc(F)c2C#N)CC1
",2.13918,0.804810973177,3.470934964431017
"CC(=O)c1cc(C)ccc1OCc1ccc(F)cc1
",3.91572,0.7510900614,1.620443428285041
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",1.3761,0.643625966235,2.835510104848275
"O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCCCCC1
",2.9851,0.774863135586,2.250743137406536
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)Cc1ccc(NC(=O)C2CC2)cc1
",3.6147,0.874464146349,2.782937319709781
"C[C@H](NC(=O)N(C)Cc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1
",4.3694,0.7953165429440001,2.558543405227015
"CCC[NH2+][C@@H](c1ccn(CCO)c1)C(C)C
",1.1509,0.7270886106479999,4.469851546267688
"O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc(OCC(F)F)nc1
",2.7342,0.868596376763,2.687060076326772
"C[C@H](c1cccs1)N(C)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
",1.8745,0.911388325459,3.1845804791062893
"CN1CCCNC(=O)C12CC[NH+](Cc1cccc(O)c1)CC2
",-0.2386,0.7306854067569999,4.300019834699523
"COc1cccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)c1
",1.7252,0.582653496259,3.133468303470531
"Cc1c(C(=O)N2C[C@@H](C)NC(=O)c3ccc(F)cc32)cccc1[N+](=O)[O-]
",2.82102,0.656222729122,2.98217676406666
"CCN(Cc1ccc(OC)cc1)C(=O)[C@H]1C[C@H]1C
",2.6997,0.7967741429359999,2.574638890140648
"CCN1C[C@@H](COc2ccc(C)cc2C)OC1=O
",2.52294,0.821458770306,2.6639123430651197
"Cc1c([C@H](C)N[C@H](CO)c2cnn(C)c2)nnn1-c1cccc(Cl)c1
",2.34682,0.705612221451,3.4591318745796915
"C#CCNC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
",0.1294,0.725830418861,3.1273914804075216
"COc1ccc(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)cc1Cl
",2.6979,0.903981655013,2.611749791784012
"O=C(Nc1cc(N2CCCCC2)ncn1)c1cccs1
",2.7807,0.937629414085,2.145479811036809
"COc1ccccc1C[C@H]1CCCN1C(=O)C1CCCC1
",3.4189,0.831646701345,2.4087174353616163
"CC(C)Cn1ccnc(N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1=O
",0.3768,0.837062343538,4.2763659243039776
"Cc1ccccc1Nc1oc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
",4.20262,0.541703160322,2.5557791422957994
"O=C(OC[C@@H]1CCOC1)[C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1
",0.8507,0.784272918269,4.6650140044732895
"COC(=O)c1cc2ccccn2c2c(C(=O)OC)c(C(=O)OC)cc1-2
",2.4039,0.537402157521,2.659378326477645
"COC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccccc1Cl
",3.1793,0.746996483291,2.8210780943868308
"CCC(=O)NC(=S)NNC(=O)Nc1ccccc1
",1.1238,0.483639394769,1.9801200413765299
"CC1=C2[C@H](c3ccccc3F)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
",0.9177,0.856989869381,4.246490849970497
"O=S(=O)(Nc1cc(F)ccc1F)c1ccccc1
",2.7656,0.925632827395,1.6276634259919156
"CN[C@@H](Cc1nc(-c2ccccc2)cs1)C(C)(C)[NH+](C)C
",1.8637,0.858485130992,3.61269788498548
"Cc1ncccc1NC(=O)c1nc(C2CC2)n(-c2ccccc2)n1
",3.10042,0.791672001209,2.2670796267324924
"CC(C)N(C(=O)[C@H]1C[C@H]1c1c(F)cccc1F)C1CCOCC1
",3.4843,0.8300630106229999,3.4016730487395206
"COc1cc(OC)c(CCC(=O)[O-])c(OC)c1
",0.3949,0.733816652604,2.503846514950924
"O=C1c2ccccc2C(=O)N1CCC[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",1.8817,0.736733013512,3.6979814248714082
"O=C(CN1CCOCC1)NC(=O)NC1CCCCC1
",0.4771,0.797482217754,1.9717211113566864
"CCOc1cc2c(cc1CNC(=O)c1ccc(CNC(N)=O)cc1)O[C@H](C)C2
",2.507,0.6825865732780001,2.679411102436939
"Cc1nn(C)cc1CCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",1.27502,0.661509458194,2.4588045605916253
"O=C(CCOC1CCOCC1)N[C@@H]1CCSc2ccc(F)cc21
",3.0645,0.885036023431,3.009549158474133
"O=C(N[C@H]1CCC[NH+](Cc2ccccc2F)C1)c1cccc(N2CCOCC2)c1
",1.6396,0.811919609738,3.748998423531257
"Cn1cnc(CNC2CC[NH+](Cc3ccccc3Br)CC2)n1
",0.9147,0.8409087322409999,3.861906770648296
"COC(=O)CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(OC)cc1)C3
",2.3107,0.47795081313,3.1291040771204828
"CC(C)(C)OC(=O)C1CCC(NC(=O)N2CCOC(C)(C)C2)CC1
",2.7073,0.7813572519059999,2.555520851327296
"C[C@]1(C2CC2)NC(=O)N(C[C@@H]2Cc3ccccc3O2)C1=O
",1.7106,0.8673585611679999,3.1756899991965515
"Cc1cc(Br)cnc1N1CCCN(CCC[NH3+])CC1
",1.29662,0.916526986642,2.8338156101911838
"CCc1ccsc1[C@@H](O)[C@@H](C[NH3+])c1cc(F)cc(F)c1
",2.6478,0.872585770889,4.0157888613669135
"COc1ccc(-c2ccc(C(=O)Nc3ccccc3)o2)c([N+](=O)[O-])c1
",4.1157,0.536577624387,1.9430425687876929
"NC(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(-n3cccc3)c2)C1
",2.3456,0.906627659763,2.713496282149196
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",3.36132,0.697241678145,2.1437165831242027
"COc1ccc(NC(C)=O)cc1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
",3.0116,0.554818906957,2.3643314083038014
"CCOc1ccc(-c2[nH]ncc2C(=O)NCC2CC2)cc1Cl
",3.2686,0.844149566213,2.2160928360949455
"COC(=O)c1cc(C)nc2nc(=S)n(CC(=O)NC3CCC(C)CC3)c([O-])c12
",2.02431,0.6172840996100001,3.039836715491833
"CC(C)n1nccc1NC(=O)C[NH2+]C[C@@H]1CCCN1c1cccnn1
",0.4249,0.775749137873,3.9228562301729255
"CCCNC(=O)CN1CCO[C@H](C(N)=S)C1
",-0.5005,0.66444929311,2.9593746231907674
"CN[C@H]1[C@@H]([NH+]2CC[C@H](N3CCOCC3)C2)CCC1(C)C
",-0.2476,0.773429141955,5.161591671840499
"CNC(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1Cl
",3.4232,0.722939806048,2.2674936191276807
"COC(=O)[C@@H]1C(=O)c2c([nH]c(C(=O)OC[C@H]3CCCO3)c2C)C[C@@H]1C
",1.82302,0.662600456143,3.6945697525973
"COc1cc(C)sc1C(=O)N(C)C[C@H]1CC[NH+](C)C1
",0.67172,0.896933314558,4.5039126926629836
"Cc1cc(C(=O)NC[C@@](C)(O)c2cnn(C)c2)c(C)n1Cc1cccs1
",2.58574,0.6968021587919999,3.17545179115225
"COc1ccc([C@@H](C)NC(=O)N(C)[C@H](C)c2ccccc2)cc1OC
",4.1674,0.823800446301,2.642834511942329
"N#Cc1csc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
",4.21098,0.580968923864,2.2900992867562007
"COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1scnc1C
",3.18054,0.8093784207699999,2.230218118675332
"CCCn1nc(C(C)(C)C)c(I)c1N
",2.7774,0.848924458257,2.896557508769062
"COc1ccc(OC)c2c1CN(C(=O)Nc1cccnc1-n1cccn1)C[C@@H]2O
",2.3656,0.703816484596,3.0695298089373404
"O=S(=O)(C1CC1)N1CCC([NH2+]Cc2cccc(Cl)c2Cl)CC1
",2.0134,0.8735219452609999,3.416373041928246
"CCn1nc(C(C)C)cc1C(=O)N1CCN(c2ccc(O)cc2)CC1
",2.6944,0.923882792604,2.2743305768359825
"CC(C)CCn1c(S[C@H](C)C(=O)NC2CC2)nc2sc3c(c2c1=O)CCCC3
",4.1421,0.520271842254,2.9291129824459268
"Cc1cc(CN(C)C(=O)c2ccc(SCc3ccccc3)cc2)no1
",4.54752,0.5839517467700001,2.079414697715104
"O=C1CCCN1C[C@H](O)C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",-0.7874,0.673035857507,4.497384816822184
"C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1cnn(-c2ccc(Br)cc2)c1
",3.9599,0.7139364773610001,3.0089672042500206
"COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2F)c(OC)c1
",3.2489,0.873511069913,2.1777089496624225
"O=C(Nc1ccccc1N1CCCC1=O)c1ccc(N2CCOCC2)nc1
",2.2973,0.9002104955299999,2.1437006453823244
"C[C@@H]1CN(c2nc3ccc(F)cn3n2)CC[NH2+]1
",-0.3597,0.762148337679,4.3115159635919404
"Cc1nnsc1C(=O)N1CCC(CNC(=O)Cc2ccccc2Cl)CC1
",2.71102,0.8444374563670001,2.3273488241829945
"CO[C@H](C)[C@H](O)Cc1cc(F)ccc1F
",1.9031,0.837626505672,3.004031394569603
"C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)NCc1cccnc1
",4.0686,0.8642088091069999,2.9592797795087518
"CC(C)CCn1c(SCCCO)nc2ccccc2c1=O
",2.9171,0.481153438054,2.098967218867632
"O=C(Nc1ccccn1)c1cc(C2CC2)nc2ccccc12
",3.7595,0.7749865991580001,1.9667901841098328
"COc1cccc([C@H](C)NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)c1
",2.33272,0.63227050447,2.787484239894805
"N#CCc1ccc(NC(=O)N2CCCC[C@@H]2CO)cc1
",2.13138,0.8886538433519999,2.5470374897925794
"CC(C)(C)OC(=O)Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
",4.3312,0.795131441321,2.17906549629771
"C[NH+](C)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2c(F)cc(F)cc2s1
",3.4977,0.556228910593,3.1804963020591126
"COC[C@@](C)(NC(=O)/C=C/c1c(Cl)nc2ccccn12)c1ccccc1
",3.6789,0.655866577611,3.15897913002959
"C=CC[NH+](CC(=O)[O-])[C@H]1CC[C@H](C)C1
",-1.0042,0.603399941977,5.706400087854743
"CC[C@@H]([NH2+]Cc1cc2ccccc2s1)c1noc(C)n1
",2.80742,0.78011134773,3.9555178053028386
"Cc1ccccc1C(=O)NCCC(=O)N1CC[C@@H](Nc2ccccc2)C1
",2.82792,0.835486712722,2.347111021921481
"CCC[C@]12CN3C[C@](C)(C[NH+](C1)[C@@H]3c1ccc(O)c(OC)c1)C2=O
",0.989,0.8762079441349999,5.872808981324665
"N#Cc1ccc(OC(F)F)c(NC(=O)c2cc3ccccc3oc2=O)c1
",3.5183800000000005,0.7056624983480001,2.2403873398324703
"COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3cc(C)oc3C)nc12
",4.53724,0.4897023399,2.6153138434625376
"CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)cc1
",4.0186,0.274990438055,2.2057270094333123
"c1ccc(CCCOC2C[NH2+]C2)cc1
",0.5814,0.691461575632,2.921434056611462
"N#CCCN(C(=O)COC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2
",2.82798,0.7087125514370001,2.4436644233764837
"CC(C)N1CC[C@H](NC(=O)N[C@H](CO)c2ccc(Cl)cc2)C1=O
",1.6819,0.769270504181,3.0926307410472127
"COC[C@H](C)NC(=O)C1CCN(c2nc3ccc(OC)cc3s2)CC1
",2.6724,0.8514471341750001,2.6292643829356543
"CCN(CC)c1ccc(Cc2c[nH]c3ccccc23)cc1
",4.6049,0.69016292352,1.9318030151358252
"CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1
",1.9381,0.679704424128,2.9666791408673974
"C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccnc1
",1.0396,0.648787202223,3.1915217562501037
"C[C@@H](c1ccccn1)[C@@H](O)c1ccc2c(c1)CCO2
",2.8536,0.90992971927,3.0454618696398534
"CC(C)C[C@H](C[NH3+])C(=O)NCCC(=O)N1CCCC1
",0.0193,0.703364176699,3.1678321919586687
"CC(C)(C)c1csc(C[C@]2([NH3+])CCCOCC2)n1
",2.1643,0.897215611979,4.01650434306512
"COc1ccccc1-c1nnc(NC(=O)CCSc2ccc(C)cc2)o1
",4.1745199999999985,0.605250401337,2.1498577971559687
"C[C@@H](O)CN(C)C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
",-1.2968,0.6320332411249999,4.455038877525427
"COc1ncccc1C(=O)N1CCC(n2cc(C[NH3+])nn2)CC1
",-0.0991,0.874559998329,2.9322390736731343
"CCOc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCc4cc(=O)n5ccccc5n4)N3N2)cc1
",2.8323,0.614537324571,3.9876472514122434
"C[C@H](NC(N)=O)C(=O)N1CCCC[C@H]1c1nc(C(C)(C)C)cs1
",2.551,0.885749277784,3.278702453206021
"CCNC(=O)c1ccc(-c2ccnc3c2ccn3C)o1
",2.583,0.7926779808490001,2.4370162002497366
"C[C@@H]1[NH2+]CC[C@H]1C(=O)NCc1cccc(C(=O)[O-])c1
",-1.3619,0.742492996544,4.260822059638535
"CCCc1cc(NC(=O)N(C)[C@@H](CO)C(C)(C)C)n(C)n1
",2.2433,0.8772568245579999,3.4076395584843957
"COc1cccc(/C=c2\sc3n(c2=O)CCN=3)c1
",0.3804,0.8005273689869999,2.4881636508439846
"Cc1ccc(OC[C@@H](O)CSc2nc(-c3ccncc3)n[nH]2)cc1
",2.70712,0.639465729952,2.8654059847994877
"C[C@H]1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C[C@H](C)O1
",3.6713,0.828514178503,2.9277978739143453
"C[C@H](Cl)C(=O)NC(=O)NCC1CCC1
",1.2396,0.709012008709,2.6240223260501665
"CCc1ccccc1NC(=O)CCn1cc[nH+]c1C(C)C
",3.0168,0.862196466365,3.0859609607190013
"O=C([O-])c1nccnc1C(=O)Nc1ccc(-n2cncn2)c(Cl)c1
",0.3265,0.7392441412690001,2.7592610845330032
"COc1ccc(C#N)cc1CSCc1ncn(-c2ccccc2)n1
",3.5809800000000003,0.671311903351,2.4715145622317785
"CC(C)(C)n1ccc(NC(=O)c2cc(=O)[nH]c3cc(F)ccc23)n1
",2.8710000000000004,0.753120489838,2.570044692101906
"CCS(=O)(=O)N(C)C1CC[NH+](CC(=O)N2[C@@H](C)CCC[C@@H]2C)CC1
",0.1047,0.776915598004,4.537118091590024
"FC(F)(F)c1nc(-c2ccncc2)ncc1-c1nnnn1-c1ccc(Cl)cc1
",3.8535,0.50003674281,2.5651588908165106
"CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Br)cc2F)c1
",4.1806,0.690734093749,2.0240817757862857
"CN(/C([O-])=N/c1ncnn1C)[C@@H]1CCCN(c2ccccc2)C1=O
",0.2903,0.610955511901,3.6233209427826805
"O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NC1CC[NH+](Cc2ccccc2)CC1
",-0.4617,0.730104424822,5.5176124635407575
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1
",3.0263,0.431318002196,2.6492450998982986
"O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1cccc(F)c1
",4.2355,0.719004437752,2.1025545532096714
"CC1(CNC(=O)N2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)Cc2ccccc2C1
",1.5001,0.8377821222730001,4.8801355278560425
"CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1
",4.7442,0.553355871255,2.3480996600472785
"C[C@@H](C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ncccc1Cl
",3.1893,0.8963832891329999,2.6884295050291933
"CC[NH+](CC)[C@](C)(CC)[C@@H](N)c1cccc(F)c1
",1.9189,0.8017223867829999,4.246584278680677
"Cc1nc(-c2cccc(C(=O)NCCCN3C[C@@H](C)O[C@H](C)C3)c2)cs1
",3.34762,0.7745759294,2.9402015386181213
"Cc1cc(CO/N=C(/N)c2cc3ccccc3o2)on1
",2.56632,0.446427420544,2.630566458521411
"COC(=O)[C@H]1C[NH+](CC(=O)NC2CCOCC2)C[C@H]1C
",-1.3946,0.659822977708,4.569542816351033
"CC(C)CNC(=O)C(=O)Nc1ccc(CC(=O)NC(C)C)cc1
",1.4644,0.7007552168100001,1.9190722791773087
"C[C@@H]1CCN(C(=O)Nc2nn(C(C)(C)C)cc2C#N)C[C@@H]1O
",1.7443799999999998,0.832303635986,3.7913178454687415
"CC(C)N1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1cccc([N+](=O)[O-])c1
",4.5919,0.492434433107,2.9388620948719613
"COCCC1(CNC(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC1
",3.1864,0.5850834453429999,2.4656518187252185
"CC1(C)CC(=O)c2sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc2C1
",4.6734,0.484780920391,2.703728423376484
"Cc1nc(CNC(=O)Cc2ccccc2Br)sc1C
",3.38134,0.909858528899,2.1773984355419334
"CC(=O)Nc1cc(C(=O)NC2CCN(c3cccc[nH+]3)CC2)ccc1C
",2.16632,0.8873521315590001,2.931613689047861
"CC(C)(C)OC(=O)NNc1ncc(Br)cn1
",2.0907,0.818627856046,2.4664164538814277
"C[C@@H](Sc1nnnn1Cc1ccco1)C(=O)C12CC3CC(CC(C3)C1)C2
",3.5805,0.703961498234,4.286102363957588
"Cc1nnc(C[NH+](C)C[C@@H]2CC=CCC2)n1C
",0.49452,0.7867890673119999,4.639976780683166
"C[C@@H]1CN(C(=O)c2ccc(Br)s2)C(C)(C)CO1
",3.1501,0.785038020116,3.3648930641311514
"CC(C)OCc1ccccc1C#N
",2.48328,0.705994639539,1.9869128269319027
"CC[C@@H]1Oc2ccc(NC(=O)c3ccccc3F)cc2CN(Cc2ccc(Cl)cc2)C1=O
",5.4312,0.5438415363870001,2.7104445259103933
"COc1cc(C)sc1C(=O)NCCOc1ccccc1C
",3.18234,0.8217744782430001,2.063122108046249
"COc1cccc(C[NH+](C)CC(=O)N(C(C)C)C(C)C)c1
",1.3553,0.832339794774,3.6284887243185615
"CCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)CC
",4.3529,0.676804520334,3.51277123003308
"C[C@@H](OCC(F)(F)F)C(=O)[O-]
",-0.2963,0.605941050452,3.7365187918319727
"CCOc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1
",3.6293,0.7121845542049999,2.146228998275268
"CCOc1ccc(C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1
",2.6684,0.7881577682359999,2.364047414375761
"O=C(Nc1ccc2[nH]c(CN3CCOCC3)nc2c1)[C@@H](O)c1ccccc1
",2.0672,0.645924937875,2.673748409583085
"COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
",4.673,0.5197904469910001,3.103562196649276
"CC(C)(C)[C@H]1CC[C@H](C[NH3+])[C@H]([NH+]2CCCC2)C1
",0.738,0.725665165518,5.6724524290802565
"C[NH2+][C@@H](C[NH3+])c1ccc(F)c(Br)c1
",0.0644,0.781770649411,4.652728754994119
"Cc1cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C)n1C1CC1
",3.4832400000000003,0.8368515131659999,2.3220167306821367
"CCOc1ccc(C[NH+]2CCC[C@H]2c2c(C)n[nH]c2C)nc1
",1.7402400000000002,0.8910175146770001,4.490594545040357
"Cc1nc(-c2ccc(CNc3ccc(C#N)cn3)o2)cs1
",3.5903,0.7761650271089999,2.500789143761301
"C[C@@H](c1ccco1)N(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccn1
",4.8296,0.372010863595,2.980011345437552
"CNC(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
",3.1454,0.692438260974,1.863562664748072
"Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3c(C)c(C)ccc3s2)cc1
",4.41416,0.6340113423,2.2070428849149444
"COCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(Cl)ccc2c1=O
",3.9158,0.427605367594,2.244518934348209
"C1=C[C@@H](c2ccc(CN(Cc3ccccc3)C[C@@H]3N=CCS3)o2)N=N1
",4.4461,0.707872315608,4.327147127326944
"Clc1ccccc1-c1noc(OCc2cccnc2)n1
",3.364,0.722124154883,2.2316263560172533
"COc1ccc(CNCCc2nc(C)cs2)cc1O
",2.49802,0.796291589671,2.147910481986056
"CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
",-2.0326,0.5378347080120001,3.820233122457108
"CC(/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)[nH]n1)=C\c1ccccc1
",4.5492,0.492101161792,2.41594948946366
"Cn1ccc(C(=O)N/N=C/c2cccs2)n1
",1.2455,0.649011654393,2.4535932914018432
"COc1ccc(C)cc1[C@H](C)NC(=O)C(=O)Nc1ccc2oc(C)nc2c1
",3.26914,0.6790146705519999,2.6890450327573787
"C=C(Br)CN(CCCCO)C1CC1
",2.1319,0.7001099090199999,2.8009105192395958
"CC1(C)CCC[C@@H]1NS(=O)(=O)c1ccccc1C(N)=S
",2.1778,0.8385910346179999,2.9896957893877207
"COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)cc1
",4.4455,0.6680487803199999,2.278594487283645
"Cc1nc(N[C@H](C)Cn2cncn2)c2c(-c3ccccc3)csc2n1
",3.75882,0.5760432232580001,2.9851001448199206
"CCCCCn1nc(C(=O)N(C)c2ccccc2)c2ccccc2c1=O
",3.8633,0.614712527567,2.079422212956384
"CC(=O)[C@H](C)OC(=O)c1c(C)nc2ccccc2c1C
",2.9859400000000003,0.7971122374549999,2.5137598919518207
"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1
",-0.74538,0.64269443117,4.638694524898403
"O=C1c2cccn2C[C@H]1[C@H](O)c1cc[n+](Cc2ccc(Br)cc2)cc1
",3.1325,0.677745140655,3.782457588865405
"CCCc1cc(=O)[nH]c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)n1
",3.6438,0.469393509928,3.1404899639314685
"C#Cc1cccc(NC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]n3C)c1
",2.3726,0.723264134794,2.6744072801326872
"O=C(c1ccc(-n2ccnc2)nc1)N1CCCC[C@H]1CCc1ccccc1
",3.8948,0.670697433366,2.68789153275738
"CCn1cc(C[NH+](Cc2ccccc2)CC2CCC2)cn1
",2.2882,0.829320166444,3.750384774579775
"CNC(=O)NC(=O)[C@@H](C)Nc1ccccc1C
",1.25102,0.746829455178,2.3473392179773054
"Cc1c(F)cccc1NC(=O)c1ccc(S(=O)(=O)NC[C@H](C)O)cc1
",2.04552,0.732437115146,2.4113355288154583
"Cc1ncn(C[C@H](C)[NH2+][C@H](C)C2CCCCC2)c1C
",2.42064,0.870591426507,4.116482436997025
"O=S(=O)(c1ccccc1Cl)N(C[C@@H]1CCCO1)[C@@H]1CCSC1
",3.0152,0.7997219523129999,3.27170003954585
"O=C([C@H](c1ccccc1)n1cnnn1)N1CCn2c(nnc2C(F)(F)F)C1
",0.9152,0.68270775751,3.2491996621280097
"COc1ccccc1[C@@H]1CCC[NH+]1CC(=O)Nc1ccc(Cl)cn1
",2.1021,0.8749388884039999,3.957058220223932
"CCC1CCC(C[NH3+])([NH+](CC)[C@@H](C)CC)CC1
",1.2706,0.711242283616,5.245877951251726
"COC1CC[NH+]([C@@H](C[NH3+])c2ccccc2Cl)CC1
",0.3167,0.831587547173,4.630453338540232
"COC(=O)[C@@H](C)[C@@H](C)NCC(C)(C)[NH+](C)C
",-0.3033,0.638375777704,4.620350597267863
"COc1ccccc1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
",2.7253,0.808780757219,2.42575062158574
"C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(C2SCCCS2)c1
",5.2555,0.753265046455,3.1662527846752266
"Cc1csc(NC(=O)CCn2c(=O)oc3ccccc32)n1
",2.38822,0.8028981662620001,2.1678343896629397
"COc1ccc(OC)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
",4.6694,0.7951262385179999,3.3344864374675325
"CN1C(=O)C[C@@H](CNC(=O)[C@@H]2C=c3ccccc3=[NH+]2)N(C)C1=O
",-3.0518,0.6456967300550001,4.452373289124137
"Cc1ccc(-c2nnc(CN(Cc3cccnc3)C[C@@H]3CCCO3)o2)cc1
",3.62122,0.621551718259,2.7548861481419955
"c1c(-c2nc(CSC3CCCC3)no2)nnn1C1C[NH2+]C1
",0.622,0.8874466515180001,3.721035928124477
"CCOC(=O)N1CCc2c(sc3nc(SCC(C)=O)n(Cc4ccccc4)c(=O)c23)C1
",3.702,0.403172365877,2.4694729343716286
"C[C@@H](CNC(=O)N1CC[NH+](C2CCCC2)CC1)Oc1ccccc1
",1.3066,0.863543731714,3.8408220287555306
"CCOc1cc(CNS(=O)(=O)c2c(C)noc2C)ccn1
",1.56364,0.877717899764,2.3639385806443713
"CCOC(=O)c1s/c(=N/C(=O)c2cccc(SCC)c2)n(C)c1C
",3.4248199999999995,0.589998148775,2.5770034333606477
"O=C(CN1CCN(C(=O)NC2CCC(O)CC2)CC1)N1CCCCCC1
",1.0197,0.7928190082619999,2.206420258694429
"Cc1cc(NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)n2ncnc2n1
",0.06292,0.629583315991,4.482730296877318
"Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
",4.75702,0.439598513264,2.4569993848246567
"Cc1cccc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)c1
",1.34682,0.8646916313609999,1.9194968682839344
"C[C@@H](O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F
",3.0695,0.877120717193,3.3629329243481703
"OC1([C@H]2CCOC3(CCCC3)C2)C[C@@H]2CC[C@H](C1)[NH2+]2
",1.3451,0.760535600555,6.39589128522427
"CC(C)c1cc([C@H]([NH3+])CO)c(O)c([N+](=O)[O-])c1
",0.6991,0.541018112416,3.7033710513613127
"O=C(Cc1ccc([N+](=O)[O-])cc1Cl)N(CCC(F)(F)F)C1CCC1
",4.1242,0.541595205223,2.4676929001438648
"CC[C@@H]1CN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC[C@H]1c1ccccc1
",2.3591,0.841959412121,3.1050589190755016
"Cc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1
",4.37482,0.648608084549,3.677465458074904
"COc1ccc(NC(=O)CN(C)c2nc3ccccc3s2)cc1Cl
",4.0332,0.7180876010259999,2.0113956999176192
"C[C@@H](O)CC[NH+](C)CC(=O)Nc1nc2ccccc2s1
",0.5204,0.742007216185,3.9198523678604213
"CCc1ccccc1NC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
",3.879,0.876484272735,1.8317032940374656
"Cc1ccc(CN2CCO[C@H](c3nccs3)C2)cc1F
",3.16412,0.85642418546,2.8457605108731308
"CCCc1cc(NC(=O)N[C@@H](c2cccc(C)c2)c2ccccn2)n(C)n1
",3.98712,0.671202555023,2.886446615174963
"CC(C)c1nnc(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)o1
",3.8858,0.498834658875,2.6162059618380216
"C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H](C)O)C(=O)Nc1cccc(Cl)c1Cl
",4.8568,0.367289126711,3.043985075858473
"CC[C@@H]1CC[C@@H](c2noc(CCCCO)n2)C1
",2.6783,0.7708461704170001,3.1665653992074985
"C[C@@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)N1CCc2sccc2C1
",2.7082,0.46994632459,3.064803766305274
"C[C@H](O)c1cnc(CCC(F)(F)F)s1
",2.6913,0.8537930917350001,3.3418892699171097
"CC(=O)[C@@H](Sc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C
",1.4855,0.324685700474,3.1984544112224054
"CC1=C2SC(=O)C(Br)=C2SC1=O
",2.4137,0.671851080852,4.055789638330915
"C[NH2+]C[C@H](Cc1nccs1)c1ccccc1Br
",2.4251,0.90260343385,3.875393200640605
"CCOc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)CC1
",1.7448,0.8116798487190001,2.586498672649132
"O=C(c1ccc(NC2CCCCCC2)nc1)N1CCCN(c2ncccn2)CC1
",3.3588,0.786702272719,2.2970346889630857
"CNC(=O)c1ccccc1NC(=O)C[C@H](c1ccccc1)C(C)C
",3.8146,0.822478093888,2.3793319713502488
"CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)c1ccncc1)c1ccccc1O2
",3.1064,0.878194403443,3.677741754595572
"CCN(CC)C(=O)Oc1cccc(Br)c1
",3.2897,0.830099545312,1.9710340568902216
"Cc1ccccc1N1C[C@@H]2CCCC[NH+]2C[C@@H]1C
",1.6409200000000002,0.7968976379449999,4.540856479073235
"N#CCc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
",3.4862800000000003,0.750886559948,1.9101825863842503
"CC[NH+]1CCN([C@@H](C[NH3+])CC(=O)NC(C)C)CC1
",-2.268,0.533478115887,4.974497460804523
"COC(=O)c1ccc(-c2cc(O)cc(F)c2)cc1
",2.9849,0.820124356894,1.776108041376531
"Cn1nnnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
",-0.6915,0.6547029257,2.148995061435372
"CCC[C@@H](O)c1cc2c(cc1NC(=O)c1ccccc1I)OCCO2
",4.1482,0.642483422988,2.818814328764473
"CC[NH2+]CCc1cn(Cc2ncnn2C(C)C)cn1
",0.2296,0.7450933352500001,3.8105643281399018
"O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCOC[C@H]1C1CC1
",3.7647,0.809000194287,3.007736534250036
"O=C(Nc1cccc(N2CCOC2=O)c1)[C@H]1CC(c2cccc(F)c2)=NO1
",2.914,0.8909772531899999,2.8776674942958422
"CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2noc(-c3ccc(C)cc3)n2)C1=O
",4.05572,0.617243354761,2.8375766228345807
"C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2ccc(NC(N)=O)cc2)o1
",3.1658,0.871293482431,2.9294909049305295
"N#C[C@H]1CN(C(=O)c2c(O)cccc2O)CCN1Cc1ccccc1
",1.94798,0.8987077838590001,2.8635939604004434
"Cc1csc(-c2cccc(C(=O)NC3CC3)c2)n1
",3.01072,0.909433467084,1.9089258332317345
"C[C@@](O)(CNC(=O)N[C@@H](c1ccccc1)C1CCCC1)CN1CCOCC1
",2.3003,0.6848256560729999,3.157372551213176
"O[C@H]1C[C@H](c2cc(F)ccc2F)N(Cc2cnc(C3CCCC3)s2)C1
",4.3868,0.8371270735590001,3.4228325888654063
"C[C@@H](Cn1cccn1)OC(=O)c1cccc(NC(=O)c2ccco2)c1
",2.9739,0.690968678098,2.7233831532498467
"CCOC(=O)C1CCC(N(C)[C@H](C(N)=O)c2cccc(F)c2)CC1
",2.4058,0.810010919855,2.807791119664621
"Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1C
",3.57194,0.5217766213880001,2.709701474177012
"CCCCN(C)C(=O)C(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
",2.4784,0.835071992991,2.3805947701289405
"COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C(C)=O)cc1
",2.78698,0.820451468753,1.8113790726467356
"CCc1ccccc1Nc1nc(N)nc(CS[C@H](C)[C@H](C)O)n1
",2.7623,0.7125209022519999,3.3407694429702897
"CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c(C)c1
",4.62142,0.7150430594149999,2.0069856843371774
"O=C1c2ccccc2OCCN1Cc1ccc(C(F)(F)F)cc1
",3.7402,0.818858552035,2.0220581161691005
"C[C@H]1C[NH+](C[C@@H]2CCCC(C)(C)[C@@H]2[NH3+])C[C@@H]1C
",0.5939,0.7216186327399999,5.84671501593792
"COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)[NH+]=C3N=C(SC)NN32)c(OC)c1OC
",1.3861,0.752932597161,4.080131135168207
"COc1cccc(C(=O)N(CC2=CC=C[C@@H]3N=CC=C23)C2CC2)c1OC
",3.184,0.780185252878,3.586950647701107
"CCN(CC)C(=O)c1cc(C(=O)N2c3cc(C)nn3[C@@H](C(F)(F)F)C[C@@H]2C)n(C)n1
",2.94942,0.7464243165919999,3.8551975008115695
"CC(=O)COc1ccc(C)cc1
",1.96282,0.685986502578,1.5040058970721724
"CC[NH2+][C@@H](c1ccc(F)c(Br)c1)c1ccc([N+](=O)[O-])o1
",2.7621,0.665880213604,3.9098149502268797
"CCOc1ccc(Nc2scc(-c3ccc(Cl)cc3)[n+]2N2CCOCC2)cc1
",4.4665,0.575514031543,2.8016612031992487
"Cn1c2ccccc2c2nnc(N3CCN(Cc4ccccc4)CC3)nc21
",2.8387,0.559662549378,2.192060769530329
"CC(C)CCN(C(=O)C[C@@H](C)[NH3+])C1CCCC1
",1.8242,0.762618239427,3.37475393369637
"O=c1c2c(c1=O)OCCCO2
",-0.5561,0.489195679585,2.9792901625999586
"O=C(Nc1cc(F)cc(F)c1)N[C@H](CO)c1ccccc1
",2.8199,0.8057714487800001,2.3782903680138503
"Cc1sc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C(N)=O)c1C
",3.10534,0.6028784365959999,2.3908738473813784
"O=C1CCCN1C(=O)CSc1nnc(-c2ccco2)o1
",1.5707,0.797362356302,2.4825701720492606
"C[C@H](SC1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1
",4.2063,0.834399891814,2.7251599551769345
"CCOC[C@H]1CCN(C(=O)Nc2ccc3nc(C(C)(C)C)sc3c2)C1
",4.4841,0.835174616392,2.9038716697333644
"COC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)c(N(C)C)c1
",2.16732,0.760781040792,2.7711448689922165
"COc1ccc(OC)c(/C=N/NC(=O)Cn2c(C)nc3ccccc32)c1
",2.51222,0.545410171065,2.1365993439335167
"Cc1cccc(CSc2cccc(N)c2)n1
",3.26452,0.638739378561,2.0777544954152223
"COCCn1cc(C(=O)Nc2nc([C@H]3CCCO3)n[nH]2)c2ccccc21
",2.5096,0.7075460659299999,3.1397534105854485
"Cc1nc2ncnn2c(NCC2CCN(C(=O)c3ccccc3)CC2)c1C
",2.7054400000000003,0.7668174663609999,2.4353656068084355
"Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3[N+](=O)[O-])n2)c(C)c1
",5.311719999999998,0.357138220608,2.5370949901781032
"CC[C@H](CO)N1CCN(C(=O)C2C[C@@H](C)O[C@H](C)C2)CC1
",1.1051,0.85552862848,3.5224839797775185
"Cc1ccc2nc(S[C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)[nH]c2c1
",2.98772,0.8685971499609999,3.312979328274089
"C[C@@H](/C([O-])=N/S(=O)(=O)C1CCCC1)c1ccc2ccccc2c1
",2.9745,0.632769553984,3.3524658024730734
"C[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(-n2ccnc2)cc1
",4.3277,0.615419312222,2.71898595544765
"O=C(c1cnc([C@H]2CCCO2)s1)N(CCC(F)(F)F)CC1CC1
",3.7992,0.7614318615800001,3.370379863123961
"CC[C@H](NC(=O)N[C@@H](CCO)c1cccs1)c1ccc(F)cc1F
",3.9003,0.682891176639,3.1532330717189647
"C[C@H](c1ccc(F)cc1)N(C)C(=O)NC[C@H](c1ccc(F)cc1)[NH+](C)C
",2.553,0.812610882069,3.671857185597711
"CCC(C)(C)c1ccc(OC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
",2.9512,0.597363601294,2.2207378927474157
"Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC[C@H]1CCN1CCOCC1
",1.30244,0.790421429504,2.9170334279751224
"O=C(NCCc1ccccc1)C1CCN(C2CC[NH+](C[C@@H]3CC=CCC3)CC2)CC1
",2.4609,0.677416168046,3.720265435550376
"CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)C[C@@H](c1ccccc1)C2
",5.9535800000000005,0.4454628744120001,3.705253222191844
"CCCCN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
",4.1734,0.714761540484,2.595226994661166
"Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)on1
",3.75036,0.7591375020640001,2.1935494515215925
"CCCCCNC(=O)c1cc2nc(C)ccc2o1
",3.05622,0.8152405119939999,2.0415909916027744
"CCCC[C@H](CC)[NH2+]Cc1cscc1C
",3.08872,0.726544774573,4.365507618294704
"Cc1noc([C@H](C)[NH+]2CCC(C(=O)NCc3ccccc3)CC2)n1
",1.05032,0.87171536559,3.717578015377604
"C[C@H]1CCC[C@@H]([C@@H]2CC(=O)NC(=O)[C@@H]2c2ccccc2)C1
",3.2592,0.8338964587819999,3.4741082418205043
"CC[NH+](CC)[C@@H](C)CNC(=O)N1C[C@H](C)c2ccccc21
",1.6329,0.8568314277869999,4.1872343232535565
"Brc1cnn(CC[NH+]2CC[C@@H](CSc3ccccc3)C2)c1
",2.3427,0.793116398266,4.333197119522918
"O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
",3.7886,0.306000792114,2.3412744728331667
"Cc1nc(CCC(=O)N2CCC[C@@](C)(Cc3ccc4c(c3)OCO4)C2)n[nH]1
",2.64582,0.8720613275299999,3.270003588970398
"CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)/C=C/C(=O)[O-])c1C
",0.30544,0.59547123782,2.8319005620530437
"CNC(=O)[C@H]1CCCCN1C(=O)c1nc(-c2ccco2)sc1C
",2.45222,0.935582805596,2.909035269928696
"CC[C@H](C)n1ncc(C(=O)NCC2(C(=O)N(C)C)CCCC2)c1C1CC1
",3.1099,0.801890263573,3.3966799059951533
"CC[C@@H](C)Oc1ccc(N[C@H](C)C(=O)N2CCN(C(C)=O)CC2)cc1
",2.355,0.858835499105,2.8171957159557066
"COc1ccc(CCNC(=O)Cc2n[nH]c3c(Cl)cccc23)cc1OC
",3.1349,0.657801928163,2.2638305289647
"CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(F)ccc2F)C1
",2.3036,0.843191303215,3.1327542171527627
"CC(C)[C@H](C)NC(=O)COc1ccc(Oc2ccccc2)cc1
",4.0184,0.809642422906,2.161066039159465
"CCOc1ccccc1NC(=O)Nc1ccc(Cl)cn1
",3.7777,0.874054840643,1.807079358144474
"O=C(Nc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1)C1CC1
",3.7951,0.761053500862,2.1409232141600167
"C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)O
",1.5047,0.799005251626,2.507773359505629
"C[C@@H](C[NH2+][C@@H](C)c1ccsc1)Oc1ccccc1
",2.84,0.844841126377,3.796257873355235
"CCCCc1nc2ccccc2n1CCC(N)=O
",2.2543,0.850016112496,1.92466700970232
"C[NH2+]Cc1cc(S(=O)(=O)N2CCC(C)(C)C2)c(C)cc1C
",1.41724,0.923553005611,3.3202911479046966
"C[C@@H](SCCC(=O)Nc1cccc(Cl)c1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
",5.721,0.3612150620440001,3.104688373782773
"O=C(NC1CCCCC1)C1CCN(C(=O)c2cnc3cc[nH]c3c2)CC1
",2.864,0.8828534552799999,2.293363902419125
"COC(=O)[C@H]1CN(c2cc3ccccc3c(=O)[nH]2)C[C@H]1C
",1.7734,0.8609757375920001,3.325829243003592
"CN(C)S(=O)(=O)c1cccc(-c2nnc([S-])n2N)c1
",-0.185,0.643871617478,2.961746681081077
"C[C@H]1CN(c2ccc(N[C@H](C(N)=O)c3ccccc3)cc2F)C[C@@H](C)O1
",3.0778,0.852525665308,3.1458628178144954
"Nc1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2[n+]1C1CCCC1
",2.1575,0.393763211456,2.955751395910092
"COc1cc(OC)c(NC(=O)NCc2cccc(C[NH+](C)C)c2)cc1F
",1.8091,0.70884193945,2.8160564125405827
"CC(C)[C@@H](CO)NC(=O)NCCc1cccc(F)c1
",1.6843,0.740840160271,2.4715916594142904
"CC[C@H]([NH2+][C@H]1CC(C)(C)OC1(C)C)c1nccs1
",2.5037,0.910783102971,4.7984187959491225
"O=C1C[C@@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1cccc(Br)c1
",1.6252,0.755590630228,3.729472389400737
"CN(Cc1cccc2ccccc12)C(=O)NC[C@@H]1CCCO1
",3.1602,0.928604724833,2.4660980627215
"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)N1CCN(CC(F)F)CC1
",3.1436,0.897573926103,3.3850633580961755
"O=C(N[C@H](CO)c1ccco1)c1ccc(C(=O)c2cc[nH]c2)cc1
",2.3021,0.60731150195,2.9079733331033566
"O=[N+]([O-])c1ccccc1/C=C/c1cc(C(F)(F)F)nc([O-])n1
",2.6476,0.6393515758649999,2.99246104949445
"CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CCCCC1
",4.0148,0.652349185439,3.654207677526708
"CCc1nc(C(=O)N[C@@H](C)c2ccc(OC)c(F)c2)n[nH]1
",2.0058,0.887547191213,2.84302838896426
"CCOc1ccc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1
",3.9163,0.750822068574,2.2395630063724354
"CN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21
",1.7259,0.7165996269660001,3.831877352959583
"C[C@@H](NC(=O)Nc1ccccc1)[C@@H](c1cccs1)[NH+]1CCCC1
",2.6781,0.772228441603,4.0208415332400955
"CC[NH+]1CC[C@@H](N(C)C(=O)[C@@H](C)CSC)[C@H](C)C1
",0.7571,0.81313609735,5.284198893534095
"N#C[C@]1(NC(=O)CCc2cc(Br)cs2)CCSC1
",2.95868,0.904213028134,3.5151429313004137
"O=S(=O)(c1ccc(F)cc1)N1CCCC[C@H]1c1cc2ccccc2[nH]1
",4.2229,0.7315097542579999,2.6302619994036935
"COC(=O)CN1C(=O)/C(=N/NC(=O)c2ccc(C)nc2)c2ccccc21
",1.04372,0.663460741484,2.283594926766085
"C#CC[C@H](C)OC(=O)[C@@H]1CCCCN1S(=O)(=O)CCC
",1.5357,0.556380037713,3.4492759942340463
"CCC[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)c1ncc[nH]1
",2.4209,0.859115944984,4.304572437739369
"Cn1cnc(CNC(=O)N[C@@H]2CCCC[C@@H]2C(C)(C)C)n1
",2.2192,0.899695485826,3.5001046150307467
"COc1ccc(-c2n[nH]cc2C[NH+]2CCC[C@@H]2c2nncn2CC(C)C)cc1
",2.2528,0.659898909692,4.4969976580351885
"Cc1cc(CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)no1
",4.53486,0.454967030391,2.372479216275892
"CCOC(=O)[C@H]1C[C@]2(C(=O)N(C)c3ccc(F)cc32)[NH+]2CCC[C@H]12
",0.6277,0.8227464265009999,5.184502608812061
"C[C@H](NC(=O)Nc1cccs1)c1ccccc1
",3.6308,0.830593966258,2.363186921205756
"CCn1c([C@H](C)NC(=O)Cc2ccon2)nc2ccccc21
",2.4641,0.7845414337000001,2.8285758786555646
"O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CCC[NH+](Cc2cccc(F)c2)C1
",0.8154,0.760576929531,4.396318143990157
"CCC[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1
",0.6103,0.89367122746,3.8877302207378706
"Cc1ccc2c(c1)=[NH+][C@H](CCc1cccc(NC(=O)[C@@H]3Cc4ccccc4OC3=O)c1)[NH+]=2
",-0.91568,0.29364976169,4.268716730320433
"COc1ccccc1NC(=O)CNc1cccc(NC(=O)C(C)C)c1
",3.3403,0.708257789432,1.7971050823304893
"CCc1ccc([C@@H](COC)NC(=O)C(=O)Nc2cccc(C#N)c2)o1
",2.15608,0.786214536786,2.9587123290740216
"COc1ccc(NC(=S)NC(=O)C[C@H]2C[C@H](C(C)=O)C2(C)C)cc1
",3.1496,0.789315718204,3.1234811685131003
"COc1ccc(CNC(=O)N[C@@H](C)CCC(C)C)cc1
",3.3191,0.789229723276,2.238926558618489
"O=C(NCCCO)NCC(=O)N1CCc2ccccc2C1
",0.2529,0.696747315645,2.0809174665860155
"O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)C(F)(F)F)C1CCCC1
",3.9051,0.792555409992,3.0031727382694613
"C[C@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@@H]1CCCO1
",1.5114,0.797610129861,3.4979790110512736
"COc1ccc(/C=C/c2nccc(-c3cnn(C)c3)n2)c(OC)c1
",3.0647,0.713730616595,2.527493673555236
"O=C(CCc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(CO)cc2)C1
",3.1619,0.808432033654,2.471181695479274
"COC(=O)CCC(=O)N1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1
",2.4285,0.757961914207,2.723417183350181
"O=C(COc1cccc(F)c1F)NC(=O)Nc1ccccc1
",2.6919,0.908424786013,1.7941938286507746
"N#CCCCS(=O)(=O)NCC1(c2ccc(F)cc2F)CC1
",2.21958,0.786663611175,2.7122743896629387
"Cn1cc[nH+]c1[C@H](NCc1nc2c(s1)CCC2)c1ccc(F)cc1
",2.8027,0.7692143889920001,3.873358512272015
"Cc1cc([N+](=O)[O-])cnc1N1CCC(N(C)c2cccnn2)CC1
",2.19342,0.629486561229,2.7102619895103786
"C[C@H]1C[NH2+]CCN1C(=O)C[C@H]1CCCCO1
",-0.2603,0.730417404567,4.3268447945922786
"C[C@H]([NH2+][C@H]1CCOC1)c1ccnc(Cl)c1
",1.1483,0.797269954615,4.521293496537403
"CC(C)CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
",4.4794,0.738007579172,1.8706508297142288
"COc1ccccc1[C@@]1(C)C[NH+]=C(N)N1c1ccccc1
",0.8259,0.8904201795610001,3.4258266913515283
"CCCN1CCO[C@H]([C@H](O)c2cc(C)c[nH+]c2N)C1
",0.53552,0.8502414364390001,4.3916943383032665
"CC(C)[C@@H](NC[C@@]1(N2CCOCC2)CCSC1)c1ccccc1
",3.1812,0.8509624517190001,3.383337744491529
"N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N\NC(=O)c2ccccc2-n2cccc2)cc1
",4.81338,0.234547430808,2.5037534629096734
"O=C(NCCc1c[nH]c2ccccc12)c1ccc(NC2CC2)c([N+](=O)[O-])c1
",3.6229,0.428870583702,2.13162785993992
"O=C([O-])c1ccccc1-c1ccccc1C(=O)NCCc1ccccc1
",2.6896,0.744192580936,2.06163748946366
"O=C1Nc2c(Cl)cc(Cl)cc2[C@@]1(O)c1sc(N2CCCCC2)nc1-c1cccs1
",5.3567,0.52779262472,3.4217008932746884
"Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1C[NH+](CC(=O)N1CCOCC1)C2
",-0.84406,0.774831275535,5.135956538283584
"O=C(NC[C@@]1(O)CCSC1)c1c(F)cc(OC(F)F)cc1F
",2.164,0.8101815439200001,3.424167966567654
"O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccccc1
",2.9746,0.514028227325,1.9632579801176335
"CC[C@@]1(C[NH2+]C[C@@]2(C)CCCO2)CCC[NH2+]C1
",-0.1275,0.7146994583249999,5.714376388218487
"Cc1cc([N+](=O)[O-])ccc1N1C[C@@H]2CCC[C@H](C1)C2O
",2.50042,0.664681211167,3.981548344863974
"COc1ccccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
",3.43052,0.833806994141,1.8690089577894384
"COc1cccc(OC[C@@H](O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c1
",0.9957,0.83400106027,4.268470362010132
"Cc1noc(C)c1C(=O)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1
",3.20114,0.919134188061,2.5903884060233704
"COc1ccc(CCCC(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)cc1
",3.0705,0.711734882847,1.9511994905666388
"C[C@@H](N[C@H](C)[C@@H](C)N1CCOCC1)c1ccccc1N(C)C
",2.5124,0.8726705521379999,3.3781045305513264
"CC(C)(C)OC(=O)Nn1c(Br)ccc1C=O
",2.5417,0.8494963174660001,3.1070089149087723
"Cc1cn2cc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H]3C[C@@H]3C)ccc2n1
",2.61832,0.931024545379,3.3826775977955794
"O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cc2c(F)cccc2s1
",3.3445,0.66593677419,2.3293653224773845
"COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)CSC
",0.1905,0.616124027637,3.5337570063394366
"Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1
",3.34462,0.67528842048,3.0232352405778347
"COc1ccc2[nH]cc([C@@H](C)NCC3([NH+]4CCCCC4)CCOCC3)c2c1
",2.4451,0.729805678211,4.144511408609377
"Cc1ccccc1C[NH+]1CC[C@H](CNC(=O)CN2CCCC2=O)C1
",0.13842000000000002,0.799860050836,4.012723772063397
"Cc1noc(C)c1CCNC(=O)NC[C@]1(C)CCCc2ccccc21
",3.42734,0.857387589149,3.0711965606171283
"CC(=O)Nc1ccc(NC(=O)N(C)CCC(C)C)c(Cl)c1
",3.8082,0.841767273309,2.029335103948654
"CN1CCO[C@H](C(=O)Cc2ccccc2F)C1
",1.2679,0.8017503709489999,2.8261975373752986
"CCOC(=O)c1c(C)n(C)c2ccc(OC)c(/N=C/c3c([O-])[nH]c(=O)[nH]c3=O)c12
",0.87282,0.4890554731360001,3.3127593713751686
"CC[C@H](CSC)N(C)Cc1cc(F)ccc1[N+](=O)[O-]
",3.3073,0.55967955855,3.092851561955188
"CCN(CC)C(=O)CNc1ccc(Cl)cc1C(N)=O
",1.7192,0.841057624949,2.075994644881984
"CCCNC(=O)[C@H](C)NC(=O)/C=C(/C)c1ccc(F)cc1
",2.2599,0.791887651024,2.514568553699707
"COCc1ccc(C[NH+]2CCCC[C@H]2CNC(N)=O)cc1
",0.4387,0.726934760927,4.194954588505548
"Cc1onc(-c2ccncn2)c1C(=O)N1CCCC1
",1.67602,0.825675499508,2.3472992931748666
"COc1ccc(CNC(=O)CCSC2=NC(Cl)=N[C@H]3N=CN=C23)cc1
",2.2506,0.772763116008,3.6526023840190778
"CC[C@@H]1CCCC[C@@H]1NC(=O)CCn1cc(C)cn1
",2.66662,0.884049196591,3.0517065782645627
"Cc1cc(=O)c(C(=O)NCC(=O)Nc2cccnc2)nn1-c1cccc(C(F)(F)F)c1
",2.32322,0.64599785128,2.3655607697920207
"Cc1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ncn1
",4.18802,0.62934294685,2.2684210916551533
"Cc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C)n1-c1ccccn1
",1.79614,0.924340415219,3.0696281826016847
"COCCN1C(=O)CS/C1=N\c1cc(C)ccc1OC(F)F
",2.80572,0.799581204836,2.731889561474272
"CCc1nc(-c2cccnc2)nc(NCC2CC[NH2+]CC2)c1C
",1.79472,0.8894830459540001,3.4054435617223984
"COc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1OC
",3.9406,0.866452140439,1.6266305450808307
"CO[C@]1(C)C[C@@H](N(C)C(=O)CNC(=O)c2cccc(F)c2)C1(C)C
",2.2175,0.899266789983,3.4085987720633972
"COC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(N)=[NH2+])CCC2
",0.35502,0.30094825717,3.171047229213533
"CCOc1cccc([C@H](C)NS(=O)(=O)c2cc(F)ccc2F)c1
",3.403,0.85850739891,2.419128558178908
"Cc1cc(C)c(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1
",4.89586,0.502421865752,2.1076487202328917
"CC1([C@@](C)(CO)Nc2ccc(Cl)cc2)CC1
",3.303,0.830422606646,3.2428955534233257
"C[C@@H](NCc1ccc(OCC(F)(F)F)nc1)c1nccs1
",3.33,0.871502247729,2.952553731768738
"O=C(COc1ccccc1F)NNC(=O)Cc1cccc2ccccc12
",2.7478,0.6903820266490001,1.8892676433098143
"COCC[C@H](C)C(=O)N(C)[C@H]1CCC[NH+](C)C1
",-0.2055,0.749057764753,4.781959011304691
"O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1)N1CCCC1
",3.462,0.519394931305,2.288739648153
"C[C@H](/C(N)=N/O)N(C)C(=O)c1c(F)cc(Br)cc1F
",1.9342,0.385386660928,3.1581890631094964
"CN(c1ccsc1C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
",4.1566,0.625586124222,2.117906326210491
"C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
",4.1028,0.397324327607,4.983326306628394
"O=C(NCc1ccc(F)cc1)C(=O)Nc1cccc2cnccc12
",2.6288,0.7256442796279999,1.9422749444582459
"Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCOCC4)cc3N(C)C2=O)c1
",3.57702,0.712979696863,2.3316573523549704
"CCC[C@H](C[NH3+])Nc1nc2ccc([N+](=O)[O-])cc2o1
",1.5585,0.6137002268039999,3.570454481787852
"O=C1CC[C@H](C(=O)NCc2cccc(OCC(F)F)n2)CN1
",0.8679,0.829094829416,3.101991192374107
"CCCCN(C)C(=O)c1cn(Cc2cccnc2)nn1
",1.5935,0.808625049084,2.2644396820311137
"CSc1n[nH]c2ncnc(NCc3ccc(F)cc3)c12
",2.826,0.718038274478,2.4742195089192887
"[NH3+][C@H]1COC[C@@H]1c1nc(-c2cc(F)cc(Br)c2)no1
",1.3625,0.912474503542,3.974752732110716
"N#Cc1ccccc1COc1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc1
",2.47478,0.881733786828,2.47688997181832
"C[C@H](CNC(=O)N(C)Cc1ccncc1)[NH+]1CCc2ccccc2C1
",1.2527,0.8715800957080001,3.98914797348079
"Cc1n[nH]c(C)c1CCOC(=O)[C@H](C)c1c(C)noc1C
",2.52078,0.85476008434,3.2012406184770343
"CC(C)Cc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C
",3.8976,0.659811252699,2.085973879730272
"Cn1ccnc1COc1ccc(NC(=O)[C@]2(C)CC2(Cl)Cl)cc1
",3.5215,0.8169435867199999,2.8259747120250602
"CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(OC(C)C)cc3)ccc21
",3.2514,0.791756255953,2.180768491408225
"COc1cc(N[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc(OC)c1OC
",5.1325,0.531902093001,2.7356784528434344
"C[NH+](C)C(C)(C)CNCc1cscn1
",0.1558,0.749701188895,3.9386259298216935
"COCc1ccc(C[NH+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)o1
",3.6273,0.492279325681,3.8043325710894376
"Cn1cc(C#N)cc1C(=O)N(Cc1ccc2c(c1)OCO2)c1ccccc1
",3.4724800000000005,0.699697867976,2.4699880920155373
"CC1=NC2=NC(NCc3ccco3)=[NH+][C@@H]([C@H]3CC=CCC3)N2C([O-])=C1
",-0.16399999999999998,0.772791019058,4.922807957674678
"O=C(NCCC1CCCC1)[C@@H]1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1
",2.0374,0.741212549055,3.9979916677699183
"COCc1cc(C[NH+]2CCC(CC(=O)[O-])CC2)no1
",-1.2441,0.7360795919740001,4.4324617640373365
"Cn1c(C[NH2+]Cc2ncc(-c3ccccc3)s2)cc(Cl)c1Cl
",3.719,0.724368144798,3.43332115938456
"CO[C@@H](C)c1cccc(NC(=O)c2ccc(-c3cscn3)cc2)c1
",4.7698,0.696722175247,2.610963299658541
"Cc1cc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C)n1C1CC1
",2.2315400000000003,0.849169188083,3.091527955555724
"Cc1ccccc1CC(=O)Nc1cc(Br)cn(C)c1=O
",2.63742,0.934373710586,2.050934816370459
"Cn1cc(Br)cc(NC(=O)NCCc2cccs2)c1=O
",2.5735,0.882555324975,2.3183545316551744
"Cc1cc(C)cc(CS[C@H](C)CNCC(F)(F)F)c1
",4.07704,0.8160348925570001,2.9765465845796233
"COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1
",0.5694,0.696659023415,3.474451389906372
"C[C@@H]1C[C@H](Nc2ccc(F)c(C#N)c2)CS1
",3.00328,0.8481272008290001,3.60366098188325
"Clc1cccc(CN2CCN(C3C[NH2+]C3)CC2)n1
",-0.2018,0.796201411964,3.1770577336842223
"COc1ccccc1/C=C/C=C1\N=C(c2c(-c3ccccc3)noc2C)OC1=O
",4.55932,0.453809425887,2.608966569872873
"C[C@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1c(=O)oc2ccccc21
",2.2527,0.734582155224,3.2770962670885915
"COc1ccc(C(=O)Nc2cc(N3CCCC3)ncn2)c(OC)c1
",2.3463,0.908691516132,2.0535338073345013
"CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)[O-]
",1.9595,0.753637308596,3.817517106522146
"CCCc1nc(NCc2ccncc2)c2c(n1)c(C)nn2CC
",3.11422,0.747588388574,2.54105375898782
"CCC(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C(=O)OC
",1.66402,0.849796019117,2.2231112015452617
"C[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
",3.7491,0.715163704308,2.5492113053222902
"COc1ccccc1-c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1C
",3.2777,0.772834174977,2.848848731965313
"Oc1ccc(Br)nc1Br
",2.3122,0.7204027969069999,2.8964453149178637
"C[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1
",2.7623,0.809649501959,3.2973800729216545
"CC(C)C[C@@H]1C[NH2+]CC[C@@H]1c1ccc2c(c1)CCO2
",2.3345,0.887707043734,4.1853527787307625
"O=C(CNc1ccc(Br)cc1)N/N=C/c1cc(Cl)ccc1O
",3.3703,0.537670900964,2.1218049949038797
"C1C[C@@H]2CCCN(c3nc(C4CC4)ns3)[C@@H]2C1
",3.1844,0.7940609933789999,3.4172898576062423
"O=S(=O)(C[C@H]1CCCCO1)/N=C(\[O-])c1scnc1C1CC1
",1.0263,0.602290163927,3.998534435810459
"N#Cc1ccc(-c2cc(=O)cc[nH]2)nc1
",1.30858,0.7572254944779999,2.651556732399623
"CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccc(Cl)cc1
",1.745,0.781007081996,3.908281580198162
"O=S(=O)([O-])c1ccc(N/N=C/c2ccccc2O)cc1
",1.7423,0.5111324543729999,2.499993817369461
"CC(C)Oc1ncnc(N[C@H]2CCC[C@@H](C)C2)c1N
",2.8366,0.868349444424,3.2101497809738038
"CCOc1cc(C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC
",4.30802,0.856108833956,1.6260653496205535
"O=C1NC(=O)C(CCc2ccncc2)(Cc2cccs2)C(=O)N1
",1.6708,0.823590473141,2.743612500246561
"CCCC[C@@]1(C(C)(C)C)CCC[NH2+]1
",2.3187,0.694012217854,4.629190293455657
"C[C@@H]1CCCN(C(=O)c2ccncc2/C=C/C(=O)[O-])[C@@H]1C
",1.1053,0.790689208397,3.6861420155612517
"O=C1OCCN1c1cccc2c1CC[NH+](Cc1cnn3c1NCCC3)C2
",0.7965,0.8697468813779999,4.463909583360043
"CC1(C)CN(C(=O)c2cc[nH]n2)CCO1
",0.6607,0.752119627194,3.0931693825401805
"CC[NH+]1CCN(C2=NC(=O)C[C@H](C(=O)Nc3ccccc3)N2)CC1
",-0.91,0.7031407897759999,4.080967313036467
"C[C@@H]([NH2+][C@H](C)c1ccccc1N(C)C)c1cccc(-n2cncn2)c1
",2.7189,0.7492916769140001,3.8067896582045173
"COc1ccccc1OCC(=O)N(C)Cc1cccc(Cl)c1
",3.386,0.802974361021,1.7232657889485434
"Cc1ccccc1NC(=O)C[C@H]1SC(=N)N(c2ccccc2)C1=O
",3.40699,0.87839253819,2.625469359072273
"COc1ccc(F)cc1[C@@H](C)NC(=O)[C@H]1CC[C@H](C[NH3+])O1
",0.8009999999999999,0.8576759180419999,3.7588569240746006
"C[C@H]1CCCC[C@@H]1N(C)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
",1.0591,0.767990427785,3.7786360267769528
"C[C@@H]1CC(C(=O)Nc2cc(-c3nncn3C)ccn2)C[C@@H](C)O1
",2.0192,0.941395466758,3.4188960664909995
"Nc1cccc(-c2cnc3ccccc3n2)c1
",2.879,0.637636168484,1.818314889532864
"CCC[C@H](CCO)CNC(=O)c1cc(F)c(Cl)cc1Cl
",3.661,0.732674033197,2.7510983534902835
"[NH3+]CC[NH2+]C1CCCCCC1
",-0.4855,0.5413274719250001,4.668214278604922
"Cc1ccc2[nH+]c(N3CCC[C@@H](C(=O)NCCC[NH+]4CCCC4)C3)[nH]c2c1
",0.69182,0.665891729731,4.708630006467214
"C1CC2(CCO1)C[C@H](SCC1C[NH2+]C1)CCO2
",0.6409999999999999,0.821471248487,5.0710838006023495
"CCC[C@H]1C[C@@H]1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
",2.612,0.813997104438,3.3383669178567086
"CSc1ccc(CNC(=O)c2cccn3c(=O)c4ccccc4nc23)cc1
",3.4996,0.42815899726,2.123805843494825
"CC[NH2+][C@H](c1cccc(OC)c1)c1cc(C)c(Br)s1
",3.50032,0.865097730179,3.8506431610331364
"CCO[C@H](C)c1nc(CSc2cccc[n+]2[O-])cs1
",3.1663,0.459978454367,3.3821391939310548
"Cc1ccc(Cl)cc1NC(=O)[C@@H]1C=C(c2ccncc2)N=N1
",3.85742,0.905058464781,3.2016396149193023
"CS(=O)(=O)N1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)Oc2ccc(Cl)cc21
",2.3022,0.788037430908,2.9361375984443363
"CCOc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
",5.1594,0.586687033442,2.6920563745126795
"N#CCC(=O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1
",3.5309800000000005,0.5917737296819999,2.2110816727682985
"Cn1cc(C(=O)N2CCCN(c3ccccc3)CC2)c2cccnc21
",2.9258,0.717124168931,2.0840438599911835
"O=C(CCC1=CN=NC1)N1CC[C@@]2(CCC[NH+](CCc3ccccc3)C2)C1
",2.2564,0.825580256522,5.051916346984607
"N#Cc1ccnc(N2CCN(Cn3nccc3-c3ccncc3)CC2)c1
",1.99148,0.72364587406,2.5494682507024216
"CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(F)c1
",2.698,0.766278620857,2.9631435826149897
"CC[C@@H](C(=O)O[C@@H](C)[C@H]1CCCO1)c1ccccc1
",3.2909,0.750705549908,3.261316623824772
"CCc1nc(C[NH+](C)C2CCC([NH3+])CC2)cs1
",0.2733,0.8160022352159999,5.123482152759915
"CC(C)c1ccc(SCC(=O)N2CCCC[C@@H]2C)cc1
",4.3031,0.738929364081,2.431180404772336
"Cc1ccc(OCC(=O)N/N=C/CCc2ccccc2)c(Br)c1
",3.87112,0.571112370716,2.0919432694773303
"CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1/C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O
",3.19652,0.580796490998,3.1194126779206828
"CCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1C
",3.15404,0.809510433999,2.708959362041057
"CCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CCO)CC1
",1.39084,0.807924884547,2.168082454339668
"Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)[N-]c2cccc(Cl)c2)on1
",5.3758599999999985,0.588102718393,3.5076726641298785
"O=C(N[C@@H]1CCC[NH+](C2CCCCCC2)C1)C1CCOCC1
",1.2993,0.780627922253,4.240842490940609
"Nc1nc(Cl)c(Cl)c(Cl)c1Cl
",3.2774,0.684872337477,2.737717369264262
"Cc1ccc(C)c(S(=O)(=O)N(C)c2c(C)noc2C)c1
",2.73338,0.868445605505,2.400260642996661
"CNC(=O)C1CC[NH+](Cc2cccc3ccccc23)CC1
",1.3807,0.885883885996,3.2455873783136324
"O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1
",3.5210000000000004,0.4528433255100001,2.376324819319013
"CS(=O)(=O)N1CCC[C@@H](Cn2cnc(N)n2)C1
",-0.4681,0.8224638462360001,3.0803991126617145
"CC[NH2+][C@@H](C)C(C)(C)CN1CCOC[C@@H]1C
",0.7051,0.76505960783,4.447820838770548
"CC[C@@H]1CCC[C@](O)(C=C(C)C)CC1
",3.674,0.513192593398,3.6602347116602543
"CCc1nnc2n1CCN(C(=O)c1ccccc1Cc1ccccc1)C2
",3.0873,0.720406778069,2.2113381939171006
"CC1(C)CN(C(=O)Cn2ncc(=O)c3ccccc32)CCS1
",1.7505,0.8530008249879999,2.7177121909336552
"CC[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cccc(-c2ncon2)c1
",2.7601,0.828204797726,3.2459364350192517
"CC[NH+]1CCC[C@@H]1CNC(=O)c1cc2ccc(Br)cc2[nH]1
",1.7274,0.778085288365,4.2868653577363185
"CCOc1ccc2c(c1)C[NH+](Cn1ccc(=S)c3ccccc31)CC2
",3.36819,0.712935059374,3.926084760204537
"COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCCCO)cc1
",1.1345,0.49867117522,2.55556406682037
"Cc1nc(C)c(C(=O)NNC(=O)c2ccccc2)s1
",1.83474,0.826965693086,1.8682190451210337
"CN(c1nc(Br)cs1)C1CC1
",2.5042,0.778744371843,2.898792643989537
"COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(Cl)cc2c1OCOC2
",3.5126,0.7494633049580001,3.6501035318615145
"CCCN(C(C)C)[C@H](C[NH3+])CC(N)=O
",-0.4073,0.610935884815,3.87582981045765
"Cc1ccc(/C=N/NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)o1
",2.79242,0.602958647792,2.729104336401104
"O=C(NCc1ccccn1)c1cccc(Cn2cccn2)c1
",2.2564,0.786129855316,1.957560990322854
"C[C@H]1COCCN1c1nc(C2CC2)ns1
",1.6406,0.7731619865389999,3.2870433453583376
"CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2cc(COC)on2)C1
",1.978,0.773238749227,3.14104225656397
"O=C(Cc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
",3.2396,0.688207531698,2.169184862550269
"C[C@@H](c1ccncc1)[NH+]1CCC(N[C@H](C)c2ccccn2)CC1
",1.9357,0.8917181523819999,4.224842910966847
"CCC[C@@H](C)N1C[C@@H](C(=O)Nc2ccccc2OCC)CC1=O
",3.0609,0.830519291027,2.7856057410472133
"CCN(CC)C(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C
",0.90112,0.760358724354,2.6327412174515565
"Cc1cccc(CNC(=O)NCc2ccnc(OCC(F)F)c2)c1
",3.03332,0.808353560008,2.2622024872479365
"Cc1nn(C)cc1CN1C[C@H](c2ccccc2Cl)OC[C@@H]1C
",3.34392,0.852849461937,3.264879089528125
"Cc1ccc2c(c1)=C1CCCC[C@H](O)[C@H]1[NH+]=2
",-0.83698,0.6100909708,4.41821435980967
"Cc1csc([C@@H]2CCCN(Cc3cc4cnn(C(C)C)c4nc3Cl)C2)n1
",4.81012,0.57414458594,3.180706364956824
"COC(=O)CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)SC1=S
",3.2381,0.431270378361,2.275085950843165
"CC(C)c1ccc(CNCCc2cscn2)cc1[N+](=O)[O-]
",3.507,0.471750043697,2.462865263196184
"O=C1C[C@@]2(CON=C2c2ccc(F)cc2)C(=O)N1c1ccc(Br)cc1
",3.2724,0.711699539938,3.5916233585137345
"O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CC[NH+](CCNc2cc(=O)oc3ccccc23)CC1
",1.0313,0.345879405184,4.174408339166551
"O=C1CCC2(CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)CN1CCCO
",1.5157,0.8440459996240001,3.2767811037632986
"C[C@@H](NC(=O)c1ccccc1Cn1cccn1)c1cccc(C(F)(F)F)c1
",4.4412,0.687732765455,2.5902857129193237
"Cc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1Br
",4.3136,0.7671031160690001,1.9914121909336548
"COc1ccccc1Cc1nnc(NC(=O)Cc2ccc(Br)cc2)s1
",4.0812,0.6310943969780001,2.0512262361766425
"C/C(=N/NC(=O)[C@@H](C)n1nnc2ccccc21)c1ccc(Br)cc1
",3.2952,0.5430379311300001,2.7113256939139028
"CC[NH+]1CCCC[C@H]1CNC(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1
",0.13794,0.72027791081,4.158994541294166
"Cc1ccccc1CN(C)C(=O)CNc1ccc(C#N)cc1
",2.9372,0.913505673869,1.9728829105366332
"CO[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1
",3.47682,0.903190107514,2.926336101153721
"CC(C)(C)NC(=O)c1cccc(NCC(=O)NC(N)=O)c1
",0.8217,0.668157393994,2.070841422629972
"C[C@@H](CCCO)NS(=O)(=O)c1c(Cl)nc2sccn12
",1.4885,0.8514958479320001,3.2461321919586688
"CC[C@H]1CCC[NH+](C(C)(C)CNC(=O)[C@@H]2C[C@@H]2c2cccnc2)C1
",1.7848,0.841214389629,4.612606656147582
"COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)ccc1O
",3.72542,0.4190353744,1.9314208200685063
"COc1ccc(-c2csc(NN)n2)cc1F
",2.2434,0.638230320866,2.121850013809871
"C[C@@H]1CC(=O)Nc2cc(Cl)ccc2O1
",2.4495,0.715747361942,2.629855845960609
"CCc1ccc(-c2csc(NC(=O)c3cc(C)cc(C)n3)n2)cc1
",4.63664,0.721133393588,2.081827826614452
"COC(=O)Nc1cccc(NC(=O)N[C@H](C)c2c(C)noc2C)c1
",3.35244,0.781072685237,2.737167343440845
"O=C(CCCc1ncc(-c2ccccc2)o1)N1C[C@H]2CCC[C@@H]2C1
",3.9228,0.809143283798,2.9776165131251524
"CC(=O)N(C)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2
",4.404,0.476763963396,3.5596491077253214
"Cn1nc(-c2ccccc2)cc1C(=O)NCC1CCOCC1
",2.2435,0.943990535121,2.1366586937252183
"O=C(c1c[nH]c2cccc(F)c12)N1CCC[C@H]1Cc1ccccc1
",4.1543,0.742428633328,2.6127651056786068
"Cc1cccc2ncnc(N3CC[C@H](C(N)=O)C3)c12
",1.2498200000000002,0.8877089145909999,2.6944058605977226
"Cc1cnc([C@@H](C)NC(=O)C[C@H](O)c2cccc(F)c2)s1
",2.89152,0.885327834876,3.13868180335966
"O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2
",4.9988,0.418928186954,2.1560787872144367
"COc1ccc(NC(=O)CSCC(=O)Nc2sccc2C#N)cc1
",2.93878,0.783909912681,2.112914478198162
"O=C([O-])c1ccccc1S[C@@H]1CC(=O)N(C2=NCCS2)C1=O
",0.3725,0.758021954139,3.6832772965924674
"O=C1N/C(=N\N=C\c2cccc(Cl)c2)S[C@H]1Cc1ccccc1
",3.5042,0.6665534588809999,3.1595960011836626
"C[C@H](SCC(=O)NCc1ccccn1)c1ccccc1Cl
",3.8456,0.851097366026,2.5489428451976828
"COC(=O)CCN(C)c1ccc(C#N)c([N+](=O)[O-])c1
",1.46578,0.457536406073,2.4856751878684094
"COc1cc(C#N)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
",2.49258,0.64297960273,1.8888576030715336
"O=C(NC[C@@H](O)c1ccsc1)C(=O)Nc1cnc(-c2ccccc2)s1
",2.6599,0.5975402804659999,3.0061331532498468
"COc1ccc(OC)c(C(=O)N2CCC[C@H]2C[C@H](C)O)c1
",2.0793,0.906597417023,2.8388576654286246
"Cc1ccc(Br)c2cc[nH]c12
",3.23882,0.675557036478,2.3319288722773788
"CCCn1cc[nH+]c1Cc1cc(Cl)ncn1
",1.7464,0.766595117571,3.9153528231744184
"CC(=O)NCCNC(=O)NCc1ccc(CN2CCc3ccccc32)cc1
",2.1846,0.6598788522969999,2.0598916423113938
"Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC[NH+](Cc3ccccn3)CC2)o1
",-0.00908,0.6987704891840001,4.199868517829623
"Nc1ccc2[nH]c(N[C@@H]3C=CS(=O)(=O)C3)[nH+]c2c1
",0.2868,0.6948380887510001,4.561483202793626
"Cc1cnc([C@@H](NC(=O)c2cc3cc(C)c(C)cc3o2)C2CC2)s1
",4.69566,0.715858125093,3.1425464374811343
"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)NC(Cl)=C(Cl)Cl
",3.90552,0.517017409027,2.6524880487452616
"O=C(Nc1ccsc1C(=O)[O-])c1ccc(Br)nc1
",1.5214,0.875461821519,2.7395760413765298
"COc1ccc(CCNC(=O)[C@H]2CN(C)CCO2)c(Cl)c1
",1.3379,0.901046827025,2.718213444936927
"COC(=O)C(C)(C)[C@H]1CCCN(Cn2cc(C)n(-c3cc(C)on3)c2=O)C1
",2.11254,0.746472498543,3.5565250826534305
"Cc1cccc2cc(C[NH+]3CCC(C(N)=O)CC3)c(=O)[nH]c12
",0.11672,0.7722704634049999,3.5746930842339024
"COc1ccc2cc(CN(Cc3ccccc3OC)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
",4.9187,0.391779798645,2.2380132890923257
"CCc1ccc([C@H]2CC(=O)N=C(SCC(=O)OC(C)C)[C@H]2C#N)cc1
",3.48598,0.7362355347499999,3.430164946724938
"C[NH2+][C@H]1CCC[C@H]1CC[NH+]1CCCCC[C@@H]1C
",0.5858,0.731147044233,5.898072145144117
"CCS(=O)(=O)CCN(C)C(=O)c1ccc(C)c(C)c1O
",1.51574,0.902672235839,2.4113441977582997
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@]1(C(=O)N(C)c2ccccc21)N(CCO)C3=O
",2.0779400000000003,0.7092712872579999,3.592352649090346
"C[C@H](NC(=O)[C@H](C)n1cncn1)c1ccc(C(F)(F)F)cc1
",2.7353,0.939302847972,2.9539289406447513
"Cc1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)NC(C)C)o1
",3.76982,0.709362861784,2.1849917018086167
"O=C([O-])c1cccnc1-c1ccccn1
",0.5071,0.720409872482,2.5029488612010558
"Cc1cc(C)n(C[C@@H](C)CNC(=O)NNc2ccc(F)cc2)n1
",2.60144,0.7148311835179999,2.7914072669701167
"C[C@@H](CO)CCCC[C@@H](C)C(=O)[O-]
",0.5612,0.60379843171,3.650199496362747
"Cc1cc(C)c(C(=O)N2CCC(Cc3nnc(CO)n3C)CC2)c(=O)[nH]1
",0.70744,0.851043493674,2.7192717971559692
"COc1ccc([C@@H]2CCCCC[NH+]2CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
",3.05052,0.571836536947,3.7944384411893504
"CC[C@@H]([NH3+])[C@H](SC1COC1)c1ccc(C)cc1
",2.18862,0.874549500097,3.962463605560416
"CCN(C)c1cccc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1
",4.499619999999998,0.527924496184,2.500770813893432
"CCCCOCCN1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",1.6033,0.6633795894969999,2.790582582134906
"COCCn1c(S[C@@H](C)c2ccc(F)cc2F)nnc1-c1ccncc1
",4.118,0.558817905894,2.8412323524828107
"COc1ccc([C@H](CC(=O)N(C)Cc2nnc(C)o2)c2ccccc2)cc1
",3.56722,0.62467943853,2.6665049568333044
"COc1cc(OC)cc([C@H]2SCCN2C(=O)Nc2c(C(C)C)cccc2C(C)C)c1
",6.2301,0.591668077069,2.968089800599161
"Cn1cccc1[C@H](CNS(=O)(=O)c1ccccc1)[NH+]1CCCC1
",0.7234,0.832062642327,3.933741445291794
"O=c1[nH]c([O-])ncc1[N+](=O)[O-]
",-1.2483,0.425180723283,3.5826899914696435
"CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccco1)C2
",3.1778,0.716846724741,2.889007690867848
"Nc1cc(=O)[nH]c(=S)n1-c1cccc(Cl)c1
",2.13069,0.768435075468,2.3977142096140667
"CS[C@H](C)C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",0.893,0.784970667224,2.9360982489830008
"C[C@H](NC(=O)N1CCC[C@H](C(C)(C)C)CC1)c1cnn(C)c1
",3.3389,0.894076705864,3.0865589406447507
"CC(C)C[NH+](CC(N)=O)C1C[C@H](C)O[C@@H](C)C1
",-0.0314,0.7331334955509999,5.0102727236792735
"C[C@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCC[C@@H]1C(=O)N(C)C
",-0.0886,0.815293965917,4.846427998905523
"CCOc1cc2c(c3[nH]c(C(=O)N[C@H](C)c4ccc(NC(=O)C5CC5)cc4)cc13)O[C@H](C)C2
",4.7295,0.46663654314,3.3056883410149234
"CN/C(=[NH+]\C)SCc1ccc(OCc2ccc(F)cc2)cc1
",1.9237,0.656651645356,2.7247673132307124
"Cc1ccc(CN(C(=O)c2cccc(-n3nc([O-])ccc3=O)c2)C(C)C)o1
",2.25832,0.692141365939,2.8011222695303304
"CCCc1nc(CNc2cc(Cl)ccc2N2CCOCC2)cs1
",4.1977,0.812602772993,2.3081668682666
"Cn1cc(CCNC(=O)c2ccc(-n3cnnn3)cc2)c2cc(F)ccc21
",2.2656,0.590512737771,2.30595199734098
"CC(C)N(CC(N)=O)c1ncnc2sc(-c3ccccc3)cc12
",3.0584,0.772839835501,2.4888055717904027
"CC[NH+](C)C[C@@H]1CCN([C@@H](C)C(=O)c2c[nH]c3ccccc23)C1
",1.5956,0.8022745512299999,4.070000115995983
"C[C@@H]1CCC[C@H]([NH+](C)CC(=O)N2CCc3ccccc3C2)C1
",1.6647,0.909741236368,4.1072174111133855
"CCn1c([O-])c2ccc(C(=O)N[C@H](C)Cc3ccccc3Cl)cc2nc1=S
",3.87369,0.638462134361,3.132777340449688
"O=C(Nc1nncs1)c1cccc(Cl)c1
",2.4438,0.8756200341949999,1.9605563746178696
"CCOCCN(C)C(=O)[C@@H]1CCCCN1S(C)(=O)=O
",0.2954,0.675677002605,2.779882331185957
"O=C(CNC(=O)c1cccs1)NC[C@H](O)c1c(F)cccc1F
",1.6059,0.754018563007,2.6746971708162697
"C[NH+](C)C[C@@H]1CCCCN1C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",0.769,0.839341501102,3.77437820993322
"C[NH+]1CCN(Cc2cccc(C(=O)c3cc(F)cc(Cl)c3)c2)CC1
",2.0404,0.860139041611,3.1221402700533663
"CC(=O)Nc1cc(C(=O)N(C)[C@@H]2CCCC[C@@H]2S(C)(=O)=O)ccc1F
",2.2119,0.883192824709,3.15906183685622
"C=CCN(CC(F)(F)F)C(=O)/C=C(/C)c1ccc(F)cc1F
",3.945,0.4416126482,2.7277379460461724
"COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C(/C)Nc2cc(OC)ccc2OC)cc1
",4.8494,0.505726580831,2.2943405543997564
"Cn1nccc1CNC(=O)N1CCn2c(nnc2-c2ccccc2)C1
",1.404,0.791528480092,2.469149023321004
"O=C(Nc1ccc(CCN2CCOCC2)cc1)C1=CCCCO1
",2.1941,0.907299775511,2.3036843431095804
"Nc1n(N)c2ccccc2[n+]1Cc1ccccc1
",1.2731,0.528461324191,2.4771958993646948
"CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(F)c3)[C@@]1(C)Oc1ccccc12
",3.5494,0.627906014241,4.212592100090198
"O=C(NCC(=O)N1CCC2(CC1)OCCc1ccsc12)C1CC1
",1.6647,0.922146413888,3.20159459214494
"C=CC[NH+](CC(=O)Nc1cc(Cl)ccc1F)Cc1cccc(C#N)c1
",2.56038,0.745727999095,3.700007713689408
"CO[C@@H](C(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1)c1ccccc1
",4.2367,0.7288059359739999,2.910774905855352
"O=C(CN1CCCCCC1=O)N1CCCCCC1
",1.7916,0.7568895949429999,1.9295805147493112
"CC1CCC([NH+](C)CN2C(=O)NC3(CCOCC3)C2=O)CC1
",0.1383,0.748005012043,4.598228010191726
"C[C@H](NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1ccncc1
",4.457,0.650530836349,2.3257980489485064
"CCCC[C@@H](CC)/C([O-])=N/S(=O)(=O)c1cc(C)ccc1C
",2.96734,0.568486217036,3.255040647395484
"COc1cccc(OCCN[C@H](C)c2nccs2)c1
",2.8813,0.784679446087,2.53053551094737
"Cc1ccsc1C[NH+]1CCC(OCC[NH+]2CCCC2)CC1
",0.29912,0.791377646357,5.0618930000847735
"CC(C)(C)[NH2+]C[C@H](c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
",2.2202,0.922389320524,4.1276236573314575
"COc1ccc(-c2csc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)n2)cc1
",4.55402,0.5445484459809999,2.121935368769563
"c1ccc2c(c1)C[C@H](C[NH2+]CCC1CCCCC1)S2
",3.2372,0.803959156973,3.77150828974752
"COCc1ccc(C(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)o1
",3.0095,0.7027574871060001,2.7490600763267707
"C[C@H]1CC(C(=O)N[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)C[C@H](C)O1
",3.1032,0.8200656658050001,3.4716379468564105
"Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1
",4.00172,0.734049679615,2.7919127561106496
"COc1ccc(Cl)cc1NC(=O)Nc1nnc(N2[C@@H](C)CCC[C@H]2C)s1
",4.6114,0.754673553711,3.201053439623447
"CCCN1C(=O)[C@]2(C(C#N)=C(N)OC(C)=C2C(=O)OC)c2ccccc21
",1.85208,0.8369570023980001,3.623396628052108
"Clc1ccc(-c2noc(CCC3CCCC3)n2)cc1
",4.5128,0.7883919854320001,1.967980536931112
"CC(C)Oc1ncc(C(=O)N2CCCC2(C)C)cc1Cl
",3.5368,0.8365311598899999,2.575215795391438
"CC(=O)N(C)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1
",3.3367400000000003,0.869949035775,2.0280768599340746
"CCc1cccc(S(=O)(=O)N(C)[C@H]2CCC[C@@H]2S(C)(=O)=O)c1
",1.8352,0.8216665392489999,3.205911848076303
"Cc1ccccc1C[NH+]1CCC(N2CCC[C@@H](C(=O)NC3CC3)C2)CC1
",1.53292,0.8474594879970001,3.7234094834599416
"c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1
",4.0326,0.59617603327,2.022300308090889
"CCCC(=O)Nc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1
",4.47,0.810412074016,1.6474570806661415
"CC[C@@H](C)N(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
",2.74662,0.937644704147,2.731606119327436
"N#Cc1ccc(F)c(CNc2cc(C(N)=O)c(F)cc2F)c1
",2.68658,0.90734814999,2.291247972571373
"COc1ccc([N+](=O)[O-])c(C(=O)[n+]2ccccc2NC(C)C)c1
",2.3997,0.520076496312,2.7813947180287784
"CCN1CCN(S(=O)(=O)[C@@H]2C(C)=NC(C)=C2C(=O)N2CCCCC2)CC1
",1.0833,0.739105414296,3.174403714229173
"Cc1ccc(S(=O)(=O)NCC[NH2+]C[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
",1.04892,0.590279882403,4.828699587977974
"CCCc1cc(NC(=O)N2CCO[C@@H](CCC)C2)n(C)n1
",2.4054,0.907119843091,3.0511360003476176
"N#Cc1ccc(C[NH+]2CCC[C@@H](N3CCNC3=O)C2)c(F)c1
",0.26988,0.8619515780500001,4.421733006578816
"COc1cccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c1OC(C)=O
",2.1451,0.34489650914399994,3.22414257251262
"CC(C)C(=O)Nc1ccc([C@H]2C=c3ccccc3=[NH+]2)cc1
",0.5167,0.86172330528,3.548494383659221
"CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1ccc(OC)cc1
",1.7957,0.875598812287,3.7338832854259087
"Cc1ccc(S(=O)(=O)N2CCN(C[C@@H]3CCCC[NH+]3C)CC2)c(C)c1
",0.67694,0.8674100177509999,3.881698687766504
"O=Cc1ccc(F)c(-c2noc(COc3ccccc3)n2)c1
",3.2672,0.665128197368,2.111043309109835
"C[C@@H]1CCC[C@@](C#N)(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)C1
",3.66908,0.870238244375,3.2798795668873844
"CC1CCN(C2=NN3C(=N)/C(=C\c4ccc(-c5ccc(Cl)cc5)o4)C(=O)N=C3S2)CC1
",4.90857,0.624780775294,2.852227299108016
"COc1ccc(N2C(=O)C[C@@H](N3CCc4c([nH]c5ccc(Cl)cc45)[C@H]3C)C2=O)c(OC)c1
",4.0897,0.5796269994919999,3.3541727104693155
"CC[C@H](C)NC(=O)[C@H](C)SCc1ccc(Cl)cc1
",3.8764,0.8316326050589999,2.6432395180841315
"Cc1c(C(=O)NCCC(=O)N2CCCCC2)cnn1C
",0.86092,0.901852344374,2.053294641545284
"CC(C)Cc1ccc([C@H](O)c2cc(Cl)cnc2N)cc1
",3.5974,0.881698362819,2.6221704747024055
"C[C@@]1(c2ccccc2F)NC(=O)N(C[C@H](O)c2cccc(F)c2)C1=O
",2.4654,0.835316245326,2.955617120637981
"Cc1nn(C)cc1[C@H](C)NC(=O)/C=C/c1cccc2cccnc12
",3.16732,0.740582331136,2.851524110203494
"O=C(OCc1c(F)cccc1Cl)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
",4.6888,0.5417489549260001,2.3046435002995587
"COc1ccc(-c2cnn3c(C)c(C(=O)NCCCN4CCOCC4)cnc23)cc1
",2.16542,0.60460948837,2.340767931942436
"C[C@@H](c1cccc(Br)c1)N1CC(=O)N2CCCC[C@@H]2C1=O
",2.7334,0.8180271284110001,3.0967035585185863
"COc1ccc(C[NH+](C)CC[C@@H](C)O)c(Br)c1OC
",1.2519,0.79869514015,4.182401450059436
"NC(=O)NC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1
",2.9047,0.876771141202,2.057030121708129
"COC(=O)c1cccc(CCNC(=O)N2C[C@@H](C)CC[C@H]2C)c1
",2.8457,0.862313942298,2.8146567025856744
"COCCNC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",0.5087,0.7808519994930001,2.7481987511635566
"CC[NH+](CC)[C@H](CNC(=O)Nc1cccc(F)c1F)c1ccsc1
",2.8138,0.6988451677580001,3.7926853582618447
"COc1ccc(C(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1
",3.4997,0.8192385911390001,1.8011304125405836
"N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)Cn1nc(-c3ccco3)oc1=O)CCCC2
",2.46598,0.626758977074,3.395286649543584
"O=C(NC[C@H](O)COc1ccc(I)cc1)c1ccncc1
",1.8559,0.7340880154699999,2.4673820759669134
"COCCNC(=O)c1ccnc(OC2CCCCC2)c1
",2.1693,0.812781562895,2.119533567274725
"Cc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1
",1.50232,0.936003455934,1.9039989435245168
"c1csc(N[C@@H]2CCCC[C@@H]2C2CCCCC2)n1
",4.6941,0.8181228903810001,3.142434599193498
"CC(C)(C)[C@H](NC(=O)CN1CCN(S(C)(=O)=O)CC1)c1cccs1
",1.5287,0.8577488077050001,2.8368523246135187
"C[C@H](OC(=O)CN(C)C(=O)OC(C)(C)C)c1nccs1
",2.6142,0.7971036355490001,3.070602320592364
"C[C@H]1CC[NH+](CC(=O)N2CCO[C@H]3CCCC[C@@H]32)C[C@@H]1O
",-0.5579999999999999,0.7478027572370001,4.9809545825018295
"O=C(Nc1nccn(-c2cccc(Cl)c2)c1=O)c1ccccn1
",2.5332,0.800710740507,2.154018094652155
"CCOc1cccc(CNc2nccs2)c1O
",2.8595,0.8500357210539999,2.195598449972424
"C[C@H](c1cccs1)N(C)C(=O)CNc1c(F)cccc1F
",3.6578,0.8895299051700001,2.7518252059403885
"CCC(=O)c1ccc2ccccc2c1O
",3.1381,0.745792155469,1.803321030891828
"CC/C(=C/C(=O)N1CC[C@H](C(N)=O)c2ccccc21)c1ccccc1
",3.4858,0.850833984372,2.989153223672384
"[NH3+][C@H](Cc1ccccc1)c1nnn[n-]1
",-0.6455,0.725408553392,4.508650073121816
"O=C(Nc1ccccc1F)c1ccccc1
",3.0780000000000003,0.809129509593,1.2235581743449906
"C[C@H]1CN(c2ccccc2NC(=O)C(=O)NC[C@@H](C)O)C[C@@H](C)O1
",0.7357,0.7180773121330001,3.17443475002454
"COc1ccc(CNC(=O)CS[C@@H](C)c2cccs2)cc1
",3.8673,0.814183430879,2.572262075966913
"CC(=O)[C@H]1[C@H](c2ccc(N(C)C)cc2)c2c(n[nH]c2C)C[C@@]1(C)O
",2.4283200000000003,0.908218902176,3.7672062831068422
"Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccccc2C)n1
",3.55324,0.543047664634,2.5743406215857405
"Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2C)cc1F
",3.5418800000000004,0.675228548514,2.1704756907519944
"Cc1noc(CNc2ccn(-c3ccc(Cl)cc3Cl)n2)n1
",3.48262,0.7780105935420001,2.4799290050475538
"CC(C)C[NH2+]C[C@@H](c1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
",2.0777,0.871575387177,4.1848494426169545
"COCCCCC(=O)N1CC[C@H](C)[C@H](O)C1
",1.0324,0.7262888319640001,2.9169869958692636
"C[C@@H](CNC(=O)CCOc1ccccc1F)N1CCOCC1
",1.4315,0.836144156133,2.5175473072269945
"O=c1/c(=C/c2cccc(Cl)c2)sc2nc(-c3ccncc3)nn12
",2.4141,0.562071399521,2.3448860416305504
"CC(C)Cc1ccc([C@H](C)NC(=O)C[NH+]2CCC(NC(N)=O)CC2)cc1
",0.7779,0.587730373288,3.7919075603830192
"C/[NH+]=C(\NCc1ccc(C)c(F)c1)NCc1nc(C)c(C)o1
",0.68476,0.584370788754,3.1999145299484217
"C[C@@H](Cc1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)CC2)s1)c1ccccc1
",3.7084,0.638132323406,3.3600920010353903
"O=C(CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2)N1CCc2ccccc2C1
",2.6109,0.756097708047,2.529264467739587
"Cc1ccccc1OC(=O)CSc1nncn1-c1cccc(Cl)c1
",3.92682,0.379110275495,2.184749191949884
"Fc1ccc2c(c1)[C@@H](SC1=NCCS1)CC2
",3.649,0.737151843574,3.44828820747882
"Cc1nn(C)c(C)c1C(=O)C(=O)N1c2ccccc2OC[C@@H]1C
",2.0337400000000003,0.6314652338310001,2.9935175691679166
"CN(CC(=O)Nc1ccc2c(c1)COC2)c1ccc(C(F)(F)F)cc1C=O
",3.623,0.786938702457,2.624866269530329
"CCC[C@@H]1C[C@@]1(O)CC[C@@H]1CCCO1
",2.4967,0.7343415251309999,3.9682559583000856
"CCOC(=O)Cn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(C)ccc21
",2.8416200000000003,0.611585316584,2.963765212088406
"Cc1c(C(=O)N2CCC[C@H]2C[C@H](C)O)cnn1C
",1.10402,0.886458549612,3.1915980738141165
"CN(CC(C)(C)O)C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.5688,0.837090527967,3.038676534250036
"O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(F)c(Br)c3)CC2)cc1
",3.8186,0.566587224103,1.9657237542162636
"O=C(Nc1cccc(C(=O)N2CCC[C@@H]2CN2CCOCC2)c1)NC1CC1
",1.9073,0.8330700722229999,2.6148231155976163
"O=Cc1ccc(F)c(-c2ccnc(Cl)n2)c1
",2.7486,0.591667872138,2.3279730907329466
"Cc1nn(CC(C)C)c(C)c1CC(=O)N(C)Cc1nc2c(s1)CCCC2
",3.69234,0.7533471285879999,2.687662181771353
"O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(F)cc1
",2.4477,0.6350559980789999,3.3587621775345715
"Cn1cc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)cn1
",1.2233,0.874659857431,3.9415834033337522
"CN(Cc1cnn(C)c1)C(=O)c1ccc2c(c1)CCC2
",2.181,0.858975687491,2.161387860168766
"COCCCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@@H](C)C3
",3.8904,0.382283951812,3.308031131094832
"O=Cc1ccc(Br)nc1
",1.6566,0.496696000264,2.4979190841486325
"Cc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1S(C)(=O)=O
",1.28422,0.6908794757950001,2.332714875492899
"Cc1c([C@H](C)[NH2+]Cc2cccc(O)c2)cnn1C
",1.25872,0.8630037656749999,3.763881266142042
"CC(C)Cc1ccc(-c2c[nH]c(=S)[nH]2)cc1
",3.93779,0.74563046413,2.4335946291944857
"COc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc2c1OCCO2
",3.6125,0.824677024288,2.4058361484716237
"CCOc1cc(-c2ccccc2)sc1C(=O)N1CCN(c2cccc[nH+]2)CC1
",3.5903,0.647888686359,3.0196824039497185
"CC[NH+]1CC[C@H](N(C)C(=O)/C=C/c2ccc(SC)cc2)[C@H](C)C1
",2.1933,0.6618717816130001,4.474130770581782
"Cc1cc(/C=C(/C#N)C(=O)NCc2cccc(Cl)c2)c(C)n1C[C@@H]1CCCO1
",4.16072,0.56466824951,2.89868510438436
"CNS(=O)(=O)c1ccc(CNC(=O)Nc2ccccc2C)s1
",2.28632,0.782296975019,2.1069195740846123
"Cc1ccccc1CCNCc1cscn1
",2.78382,0.7970357847669999,2.1025360367231283
"Cc1ncccc1Oc1ccc(C[NH3+])cc1
",1.92422,0.855015021319,2.5317187094620444
"CCCN1CC[C@H]([NH+](C)C)C[C@@H]1C
",0.3938,0.6829438170640001,4.653527641159128
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CSCC(=O)c2ccc(Cl)cc2)C1
",1.4377,0.734994150266,3.789224731431827
"CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H]1Cn1cc(C)cn1
",1.10392,0.84715799156,3.5181855411410283
"Cc1cccc(C)c1OCCNC(=O)Nc1ccc([C@@H](C)N2CCOCC2)cc1
",3.89714,0.67305116762,2.610584859910464
"CN1CC[NH+]=C1COc1ccc(C(=O)Nc2nc(-c3ccccn3)n[nH]2)cc1
",-0.0777,0.570383088311,3.2492347491654776
"COc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1OC
",2.5942,0.7833072944230001,2.172828851692252
"O=C(c1ncccc1C(F)(F)F)N1CCO[C@@]2(CCc3ccccc32)C1
",3.4145,0.764964780532,3.532226899493647
"C[C@@H]([NH2+]CC(C)(C)S(C)(=O)=O)C(=O)[O-]
",-2.4886,0.589837073218,4.920715783308329
"Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cc(-c3ccccc3)c3c(C)nn(C)c3n2)c(C)c1
",5.27498,0.453113078929,2.8634715548883296
"O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
",2.8258,0.456737680287,1.5493011972251731
"C[C@H](NC(=O)N(CCC(F)(F)F)C1CCCC1)[C@@H]1CCCO1
",3.4605,0.8239581699609999,3.376952282384978
"N#Cc1ccc(-c2noc(CN3CCc4sccc4C3)n2)nc1
",2.62308,0.7347222631010001,2.5896440716163682
"CC(C)(C)c1ccc(NC(=O)CSc2nn3cnnc3s2)cc1
",3.2141,0.722599800327,2.4579435599560817
"Cc1ccc(NC(=O)CN2CSCC2=O)c(C)c1
",1.7748400000000002,0.91155507145,2.1747471182996065
"C[C@@H](C(=O)[O-])[C@@H](C)Sc1ccccc1[N+](=O)[O-]
",1.4614,0.455508533699,3.6535329345293186
"CCCNC(=O)CNC(=O)NC[C@H](C)N1CCOCC1
",-0.4675,0.613803083306,2.6292125476294785
"C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H](c1cccs1)[NH+]1CCCC1
",2.8511,0.640946023672,3.949077459633196
"CC[C@]1(C)NC(=O)N(/N=C/c2cc(C)[nH]c2C)C1=O
",1.6859400000000002,0.6471342433380001,3.5343239601452328
"Cc1cccc(C)c1OCC(=O)N/N=C\c1ccc(O)c(Br)c1
",3.30064,0.609798893819,2.1883981864353714
"CC[C@@H](C(=O)NCc1nnc2n1CCC2)c1cccc(C(F)(F)F)c1
",3.0531,0.8893568702299999,2.9014743070960023
"CCc1nc([C@H](C)NC(=O)c2sc(C)cc2OC(F)F)cs1
",4.16782,0.8208140489040001,3.1865633511830382
"CC1(C)CC2=NC3=NC(=N)N=C([O-])[C@@H]3[C@H](c3ccc(Cl)cc3)C2=C([O-])C1
",2.03447,0.822105098281,4.700703149844732
"COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCn4c3nc3ccccc34)[C@@H]2c2ccccc2OC)cc1
",4.5846,0.386331006189,3.3284679270712205
"CC[C@H]1CCC[NH+](Cc2ccc(C(=O)OC)cn2)C1
",1.0731,0.8376356582979999,4.261316834674819
"CC(C)[C@@H]1CCC[NH+](CC[C@@H]2CCC[C@]2([NH3+])CO)CC1
",0.4906,0.68985074412,5.742931680516036
"O=C(NCCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1
",3.7427,0.47766332367,2.235362017058039
"CO[C@@H]1CCCN(C(=O)NCc2nc(C)no2)C1
",0.6984199999999999,0.873347264452,2.8690379539248485
"COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CC[NH+]1Cc1cc[nH]n1
",2.6302,0.522921134885,4.259450776065247
"C[C@@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1Cl
",4.9428,0.675150341438,2.2704998150470392
"CC(C)C(=O)Nc1nc2ccc(CCC(=O)NCc3ccccc3Cl)cc2s1
",4.7932,0.556562728342,2.1232677199304337
"NS(=O)(=O)c1ccc(NC(=O)Cc2csc(Nc3ccccc3)n2)cc1
",2.7153,0.597800887882,1.9846583875925603
"COc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3=CC4=CC=N[C@@H]4C=C3)C2)c1
",2.7479,0.872410616108,3.585869452906982
"Cc1cccc(N2N=C(C(=O)N[C@@H]3CCCc4c3cnn4C)CCC2=O)c1
",2.40512,0.907233873522,3.1044929688213165
"C[C@@H](NC(=O)N[C@H](C)c1ccccc1)c1ccccc1
",3.808,0.8429346744230001,2.2638763990923465
"CC[NH+](C)Cc1cccc(C[NH2+][C@@H](C)c2ccc3[nH]c(=O)[nH]c3c2)c1
",0.7154,0.511513011055,4.674179040653055
"COc1cccc([C@@H](c2c(C)nn(-c3ccccc3)c2O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1
",4.86254,0.357946085497,3.0677268260163784
"CCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc(Cl)cc1
",3.0381,0.675816339103,2.6821750314324997
"C[C@H](Nc1ccc2nnc(-c3ccccc3F)n2n1)C(=O)OC(C)(C)C
",3.0725,0.714242292597,2.902119098844558
"CCCc1c(N)nnn1CCCOc1ccccc1
",2.2819,0.77702864112,2.2925138386294126
"CCOc1ccccc1CN(C)C(=O)NC[C@@H]1COc2ccccc2O1
",3.0667,0.853922209563,2.6286660988445565
"Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)NCCCn3nccc3C3CC3)c12
",2.82572,0.471097759973,2.8342620470494624
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)CCN1CCN(c2cccc[nH+]2)CC1
",0.9425,0.8626953363259999,4.465645477456222
"C[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccc(F)cc1F
",2.66108,0.910299445561,3.4814433168602488
"CCc1cnc(CN(C)S(=O)(=O)c2cn(C)cn2)s1
",1.2597,0.843188650862,2.9296953932286582
"Fc1ccc2c(c1)C[C@@H](c1nc(COc3ccccc3)no1)CO2
",3.5064,0.717570989868,2.7505965466320195
"O=C(NC[C@@H]1CCCO1)N[C@H](c1ccccc1)c1ccccn1
",2.6492,0.888895189024,2.806064451454452
"N#C[C@H](Cl)C(=O)c1ccccc1
",2.00028,0.517443102076,2.714092184774749
"COCCNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
",1.9641,0.4657520611330001,2.9361363273980654
"COC(C)(C)CNC(=O)CCn1cc([N+](=O)[O-])cn1
",0.7226,0.5910765655210001,2.612782880176102
"CCc1ncnc(NCC[NH+](C)C)c1F
",-0.2655,0.73185915809,3.9636610737757736
"O=C(CCC1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1)N1CCN(c2ccccc2)CC1
",3.5662,0.6664699136309999,4.008819748425736
"CC/C=C/COC(=O)c1ccn(C(C)C)n1
",2.587,0.566402659345,2.6361135103133684
"COc1cccc(OCC(=O)O[C@@H](C)[C@H]2CCOC2)c1
",2.0422,0.749879750494,2.9534367229789873
"OCCCNc1cc(-c2ccccn2)nc(-c2cccnc2)n1
",2.3949,0.680592592044,2.2895795919783595
"Fc1cc(CBr)cc(F)c1OCCc1cccs1
",4.5427,0.697977699842,2.4019982314217785
"Cc1cc(C)n(CCC(=O)N2CCCC[C@@H]2c2nc(C)no2)n1
",2.33526,0.86573395052,2.9188085243665647
"Cc1ccn2nc(NCCc3cscn3)nc2c1
",2.14882,0.782436918606,2.7721236988511304
"CCn1ncnc1[C@H](C)NCc1cc(=O)c2cc(C)ccc2[nH]1
",2.29872,0.759163712344,3.096559056910944
"COc1ccc(N2CCN(C(=O)[C@@H](C)S[C@H]3N=C(Cl)N=C4N=CN=C43)CC2)cc1
",2.2814,0.669436162751,3.952905657898589
"COC(=O)[C@H](C)SCC(=O)N(C)Cc1cc(Cl)cc(Cl)c1
",3.2465,0.72738169354,2.747443119922956
"CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc([N+](=O)[O-])cc2)c1
",3.9167,0.358853426592,2.3657820287555325
"CCN(CC)S(=O)(=O)c1cc(C(=O)N([C@H]2CCS(=O)(=O)C2)N(C)C)ccc1Cl
",1.4764,0.588208543464,3.1578648775362845
"Cc1csc([C@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
",3.50412,0.6726806429979999,2.630572602282701
"C[C@H]1C[C@@H]1C(=O)Oc1cc(Cl)cc(Cl)c1
",3.5548,0.5737550140500001,2.8769756253388348
"CC(C)C(=O)N1CC[C@@H](NC(=O)C[C@H](O)c2cccc(F)c2)C1
",1.6223,0.872856510237,2.9607142575307286
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4ncccc4c3)c2)cc1F
",4.73542,0.45318835758,2.0439507315744248
"N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1cccnc1
",4.903980000000002,0.438463802969,2.380832823946984
"C[C@H]1C[C@@H](OC(=O)c2ccc3ncsc3c2)C(=O)O1
",2.1571,0.7895893590199999,3.2884552962132805
"CN1C(=O)CO[C@H](C(=O)Nc2cnn(CCc3ccccc3)c2)[C@H]1c1ccc(Cl)cc1
",3.3162,0.628787491764,3.2426715947527005
"O=C(COc1ccc(Cl)cc1Cl)N1CCC(N2CCCC2=O)CC1
",2.9856,0.809591373617,2.1401119895103804
"CC(C)(C)/[NH+]=C(/N)SCc1nnnn1-c1ccccc1Br
",0.8518,0.628118800154,3.418717095233232
"Cc1cc(NC(=O)CNC(=O)[C@@H](C)Oc2ccccc2)no1
",1.50522,0.8514124517399999,2.3941936737636844
"C=C(C)Cc1ccccc1Br
",3.5677,0.639794709835,2.037968028604922
"Cn1nnc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21
",0.7448,0.7094426418269999,3.176036540253756
"CC[NH2+][C@H](COC)[C@H]1CCc2cccnc21
",0.7097,0.808858153246,4.326459510311343
"CC[NH+](CC)Cc1ccccc1CNC(=O)N1CCOCC1
",0.6531,0.8253238407629999,3.0971233571867565
"COCCOc1ccc(C(=O)Nc2cn(C)c(=O)cc2C)cc1
",1.97122,0.831827262932,2.063886647973833
"O=c1c2ccccc2ncn1CCCOc1ccc2c(c1)CCC2
",3.3543,0.664518091074,2.0218650900138537
"COc1ccc([C@H]2C[NH+]=C(N)N2C[C@@H]2CCCO2)cc1Cl
",0.2796,0.858278848107,3.9096984346593935
"Cc1ccc(S(=O)(=O)N(CCCc2c(C)nc(N)nc2Cl)c2ccccc2)cc1
",4.15714,0.546298524719,2.3631367163930204
"Cc1ccc([C@H]2Cc3ccccc3N2)c(C)c1
",4.01274,0.742405685886,2.502648773639036
"Cc1nc(CNC(=O)C[C@@H]2COCC[NH2+]2)nc2c1CCCC2
",-0.36768,0.8244347812180001,4.050018014644577
"O=C(N[C@H](CO)C(=O)[O-])c1ccc2noc(-c3ccccc3)c2c1
",0.3354,0.7143714270460001,2.9429087255881097
"C/C=C(C)\C=C\C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",1.4128,0.6230266324620001,3.986703576966976
"CCOc1ccc([C@H]2[C@@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2C[C@@H]2C=CN=N2)cc1
",2.9447,0.837459685928,5.636332170965997
"Cc1nnc(-c2ccc(NC(=O)N(CC[NH+](C)C)CC(C)C)cc2)o1
",1.67942,0.806245334953,3.1165161191197854
"CC(=O)c1nc(-c2ccc(O)cc2)n2ccccc12
",2.9095,0.707305547572,2.197284840960416
"COCCC1(C[NH2+][C@H](C)c2c[nH]c3cc(Cl)ccc23)CC1
",3.2624,0.796442283687,3.84567993776613
"Cc1ccc2[nH]c(=O)c(-c3noc(CCCC(=O)Nc4ccccc4F)n3)cc2c1
",3.98702,0.486626972681,2.3376085586773665
"CN1C[C@@H](C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CC1=O
",1.2039,0.834974184581,3.0208830597514504
"CCCC(=O)N1CCC[C@H](c2ccnc(-c3cccc(F)c3)n2)C1
",3.7888,0.8323299366600001,2.7168482494913166
"O=C([O-])C[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H]1CCCO1
",0.6994,0.8758428806749999,3.3518089612670137
"O=C(CCn1cncn1)NN1Cc2ccccc2C1
",0.7152,0.8912652222640001,2.5434934490190244
"Cc1c(N)cccc1SC[C@H](O)CO
",1.02252,0.523063108812,2.8832443853564342
"C[C@H]([NH3+])C(=O)NCC1C(C)(C)C1(C)C
",0.4152,0.6941591173489999,4.045174606837741
"Cc1c([C@H](C[NH3+])N2CCCCc3ccccc32)cnn1C
",1.85442,0.941579380218,3.3770743836592203
"Cc1cc(Cl)ccc1OCC(=O)NC[C@@H](c1ccccc1)[NH+](C)C
",2.02922,0.808374790109,3.1914192273778044
"C=CCN(Cc1ncc(-c2cccc(F)c2)o1)S(=O)(=O)C(C)(C)C
",3.597,0.72669656772,2.735018129433806
"CCOCCNc1ncc([N+](=O)[O-])cc1Br
",2.2007,0.494892305013,2.445294629194485
"O=C(NC1C[C@@H]2CC[C@H](C1)[NH+]2CCc1ccccc1)C1CCC1
",1.7237,0.859232123549,5.05284891008193
"O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
",2.1169,0.779158632562,2.174169937825056
"Cc1cccc2[nH]c(CCNC(=O)[C@@H]3C=C(COc4ccc(F)cc4F)ON3)nc12
",2.67452,0.551150780995,3.4693638657326837
"COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cnn(C)c1C
",0.78192,0.835365626461,3.51341141283694
"Cc1ccccc1NC(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
",3.29092,0.7318943226279999,2.2673422153117726
"CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)C(=O)N(CC)CC
",0.4957,0.8471617305399999,4.365646790097061
"CCC[C@@H](O)CNC(=O)N[C@@H](C)c1cnn(C)c1
",0.9413,0.717031457853,3.1220225636100336
"Cc1cc(F)cc([C@H](N)C2([NH+](C)C)CCCC2)c1
",1.59122,0.846946806947,4.1430246193602525
"CCOC(=O)C[C@@H](C)CNC(=O)c1cccc(C)c1O
",2.01972,0.7849593379530001,2.5253573278492585
"O=C(NCC(=O)N1CCC[C@@H]1CN1CCOCC1)c1ccoc1
",0.3326,0.8651975271060001,2.8423310184052473
"COCCOC(=O)Nc1c(C)cccc1C
",2.49834,0.79674044514,1.8181488249986817
"COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1nn(C)c2ccc(Cl)cc2c1=O
",2.643,0.616141290545,2.3050927944642705
"O=C(Nc1cccc(N2CCCC2=O)c1)N1CC[C@@H](c2ccccc2)C1
",3.8348,0.886757789748,2.4724544227311966
"Cc1ccc(NC(=O)NCCc2nc(C(F)(F)F)cs2)s1
",3.89602,0.861135268066,2.6807624533234162
"O=C(CCc1ccc(-c2ccccc2)o1)N1CCC[C@@H](C(=O)N2CCOCC2)C1
",2.9766,0.7718622106820001,2.6707828340695428
"CS[C@@H]1CCC[C@H](NC(=O)CC2(O)CCCC2)C1
",2.472,0.825007527035,3.5302068465539813
"C[C@H]([NH2+]C[C@H]1C[NH+]2CCN1CC2)c1ccc2ccccc2n1
",-0.5581,0.8265203264569999,5.687750263747716
"CC[C@@H](c1ccc(F)cc1)N(Cc1cccc(F)c1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
",3.9423,0.618307907777,3.4386324537864614
"O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1
",1.2497,0.371922960968,2.046591704404067
"O[C@@H](COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1
",3.8735,0.651700072196,2.761179696570256
"C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1
",3.7413,0.7308051379080001,3.1016233681399505
"O=C1N[C@@H](c2ccccc2F)c2c1oc1ccccc1c2=O
",2.7649,0.746461529608,2.7335604940401805
"CCCCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C
",1.92184,0.655727423714,2.4477842039865454
"CCc1nc(C[NH2+]C[C@H]2C[C@]23CCc2ccccc23)cs1
",2.673,0.899937490861,4.676779594908778
"COc1ccc2c(c1)[C@H]([C@@H](C)Br)CCC2
",3.8985,0.715478694849,3.1324526583058665
"COc1ccc(CNC(=O)c2nccnc2N)cc1OC
",1.006,0.8633265213950001,1.9647768668467729
"CC(C)[NH2+]CC[C@H](c1ccccc1)c1cc(C(=O)[O-])ccc1O
",1.2495,0.816968349169,3.7832440458162697
"COc1ccc(CCNC(=O)[C@H](C)[NH2+][C@H]2CCCC[C@@H]2C)cc1
",1.8845,0.8112280275139999,3.735063784635036
"CC(C)(C[NH2+][C@@H](C[C@H]1CCOC1)c1ccccc1)N1CCS(=O)CC1
",1.5606,0.804938962701,4.3760172042500205
"CC1=NC(SCc2cccc(C)c2)=NC(=O)[C@@H]1Cc1ccccc1
",4.44422,0.792162422722,3.0531954066819527
"COc1ccc(N2C(=O)C(c3c(C(C)C)nn(-c4ccccc4)c3O)=C([n+]3ccccc3)C2=O)cc1
",3.9391,0.321694770483,2.8961743040334387
"Cc1nc2c(s1)[C@@H]([NH+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1)CCC2
",0.50942,0.594640205167,4.762621035380974
"CC(C)(C)n1nccc1NC(=O)C(=O)NC[C@H]1C[C@@]12CCc1ccccc12
",2.5969,0.817859189357,4.081977693138452
"O=C(CCCl)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1
",3.177,0.454158369304,2.3580608515612593
"C[C@@H](CCc1ccc(F)c(F)c1)NC(=O)N1CC[C@H](C)[C@H](O)C1
",2.6982,0.889779886551,3.2250074532740896
"CC[C@H](C)NC(=O)[C@@H]1CC[C@H](c2cccc(C)c2)N(C(=O)C2CCCC2)C1
",4.37962,0.800652094702,3.136563480194959
"Cc1ccnc(-n2ncc(S(C)(=O)=O)c2N)c1
",0.56142,0.859209484601,2.5962726019074456
"CC1=[NH+][C@H](COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)ON1
",0.5634,0.737723212316,3.8711787795992785
"C[C@@H](c1ccccn1)[C@@H](Br)[C@H]1CCO[C@@H]1C
",3.3736,0.778593985683,4.069457712121281
"CC[C@@H](CC[NH3+])n1cc[nH+]c1
",-0.1147,0.649834184293,5.981588767018076
"C[C@H](Nc1ccc(CC#N)cc1)c1ccoc1
",3.5187800000000005,0.847325347036,2.8130964973439028
"[NH3+]C[C@H]1CCC[C@@H]1n1cnc2ccccc21
",1.6194,0.821322809231,3.6216152208357855
"Cc1ccc([C@H](C)C(=O)N(C)C2CCC3(CC2)C[NH2+]Cc2ccccc2O3)cc1
",3.39432,0.8516573928810001,4.135096271886357
"CN([C@H]1CC[C@@](C#N)(NC2CC2)C1)[C@@H]1CCS(=O)(=O)C1
",0.67218,0.8402589800920001,4.192010888279107
"O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)c1nc(C2CC2)n2ccccc12
",2.1948,0.917143668074,3.3973180283872413
"Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)cc1
",3.90232,0.764036738079,1.7200862433829869
"Cc1ccc(Cl)c(OS(=O)(=O)c2cccc3cc(C)cnc23)c1
",4.27274,0.636605653702,2.255770542204603
"CCOC(=O)CN1C[C@@H](C)OC[C@@H]1c1ccccc1
",2.0115,0.7828806921439999,2.9875911936491786
"CCOc1ccc(Br)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
",2.3887,0.831123052175,3.0683743130997185
"Cc1nc(C)c(CCC(=O)Nc2ccc3c(c2)COC3)c(=O)[nH]1
",1.98824,0.908585633862,2.582558944571467
"OC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCO2
",3.6995,0.729092417543,2.0195571937883137
"CC(C)(C)C(=O)NCCNC(=O)C=C1CCSCC1
",1.7183,0.615036560497,2.998406931690198
"COc1ccc(C(=O)CCC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccccn2)cc1
",0.96,0.5882822779029999,3.88588345577919
"CC[C@H]1CC[C@@H]([NH+](C)Cc2c(C)noc2C)C1
",1.88484,0.871958843418,4.6602426091129905
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1
",3.9782,0.7187022892820001,2.1993547125235207
"COCCCNC(=O)NNC(=O)c1cc(C)n(-c2cccc(Cl)c2)c1C
",2.72804,0.5307968679789999,2.231908335617506
"C[C@@H](c1ccccn1)[C@@H]([NH3+])C1CCC(C(C)(C)C)CC1
",3.6481,0.874761901274,3.696207043185096
"CCC(CC)NC(=O)c1cc2ccccc2[nH]1
",3.0863,0.8223403050229999,2.016634851071325
"CC(C)c1nnnn1CC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1
",2.9785,0.563305283151,2.300395784323229
"CS(=O)(=O)c1snnc1[C@@H]1CCC[NH2+]C1
",-0.6176,0.78861708156,4.800524101811188
"CCc1nn(C)c(C[C@]2(O)CC(C)(C)OC2(C)C)c1Br
",2.9961,0.9067833395,3.849857327849258
"COc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccc(NC(=O)CC(C)C)cc1
",5.0488,0.6896436163869999,2.4531330956300774
"CC[C@@H](Oc1cccc(C)c1)C(=O)N1CCC(OC[C@H]2CCCO2)CC1
",3.33902,0.73359698602,3.0834041498447315
"COC(=O)c1c(C)cccc1NCC(=O)Nc1cc(C)no1
",2.1286400000000003,0.824920615492,2.3093435337315227
"CC1(C)CN(C(=O)c2ccc(-n3cnnn3)cc2Cl)CCS1
",2.2833,0.842453408037,2.7831174018517686
"Cc1cc(N2CCN(C[C@@H](O)CN3C[C@H](C)O[C@H](C)C3)CC2)nc(C)[nH+]1
",0.10464,0.821124723254,4.161072301481513
"CCOc1ccc([C@H](C)Nc2cn[nH]c(=O)c2Cl)cc1OCC
",3.3938,0.79349542766,2.7754387573547312
"O=C(NCCC(=O)N1CCCC1)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",3.1309,0.740814993126,2.7043787142291738
"O=C1/C(=C/c2ccc(O)cc2)S/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1
",4.612,0.529875597792,2.4045208992784084
"Cc1cc(NC(=O)c2ccc([O-])nn2)ccc1Br
",1.87342,0.924383051145,2.6510825029149916
"COC(=O)c1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
",3.2893,0.716554822009,2.3731776454172966
"NC(=S)c1ccc(C(F)(F)F)nc1N[C@@H]1CCCC[C@H]1O
",2.45,0.746317357792,3.2841353982221473
"COc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccncc3)CC2)c(C)c1
",2.22932,0.801062340036,2.188609297340365
"Cc1cnn(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)c1
",1.05062,0.91654283743,3.596849635541565
"CCc1cnc(CCNC(=O)c2ccc(C[NH+](C)C)cc2)s1
",1.3225,0.81781865465,3.077732290189238
"C=CC[NH+]1[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N[C@H]2CCCC[C@@H]21
",1.5491,0.702275798179,4.540011003827165
"CC(=O)c1ccc(NC(=O)c2cc(C)on2)cc1
",2.43792,0.8412846095250001,1.7911781952226846
"CC(=O)Nc1cc(C)nn1-c1nc(-c2cccs2)cs1
",3.32412,0.792667835158,2.4368315848651214
"COc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1OC
",4.3358,0.511321275294,2.0888464691127218
"OC[C@@]1([NH2+]C2CC2)CCC[C@@H]1CCSc1nncs1
",1.2773,0.7532997530300001,4.854660750758733
"O=C(NCc1ncc[nH]1)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1
",3.7087,0.603929052322,2.6202411146125293
"COC(=O)c1nc(C(C)C)oc1N
",1.1668,0.706410387557,2.65226146946584
"CC1=Nc2nc(CCCO)nn2[C@@H](c2ccc(F)cc2)[C@H]1C(N)=O
",1.139,0.867405079199,3.4773260682746496
"CC[C@H](NC(=O)NCc1ccc(F)c(COC)c1)c1cc(F)ccc1F
",4.2008,0.7410953997040001,2.7036248680753268
"CN1C(=O)c2ccccc2N[C@@H]1c1c(F)c(F)c(F)c(F)c1F
",3.5784,0.480878108963,3.1225790721810336
"CCCn1c(SC/C=C/Cl)nc2ccccc2c1=O
",3.6511,0.606989945553,2.3627130460886185
"CCCN(CCC)C(=O)NCc1ccc(Cl)cc1
",3.6716,0.816149890443,1.823259733684225
"Cc1ccccc1C(=O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",2.78112,0.795223666064,2.9459194973967118
"C[C@H]1SCCC[C@@H]1Nc1cc(C(F)(F)F)ccc1F
",4.5405,0.768114614607,3.3498357695860617
"CCOc1cc(CNC(=O)N(C2CC2)[C@H](C)c2ccccc2F)ccn1
",4.0546,0.783408562286,2.875212433934127
"COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)ccc1[N+](=O)[O-]
",4.7614,0.417293728415,1.9046075492217067
"CC(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)N(c1ccccc1)C(C)C
",3.675,0.6922307935609999,2.6798910889548018
"C[C@@H]1C[C@H]([NH2+]CCn2cc([N+](=O)[O-])cn2)c2cccc(Br)c21
",2.3657,0.652486189924,4.35385005727006
"Cc1cccc(NC(=O)C(=O)NC[C@@H](O)c2ccsc2)c1Cl
",2.49822,0.7485493813230001,2.79095656681986
"CN1CCc2c1[nH+]c1ccccc1c2NC(=O)C[NH+]1CCN(C(=O)c2ccco2)CC1
",0.2186,0.646907796536,4.185508318987013
"COc1cc(/C=C/C(=O)N2CCN(CC(F)(F)F)CC2)cc(OC)c1OC
",2.4321,0.700911133865,2.3037060034180636
"Cc1cc(Br)ccc1NC(=O)C(=O)NCC[NH+]1CCCCC1
",0.88102,0.701087195213,3.418635764134649
"Cc1ccnc2nc(C(=O)Nc3nc(C[NH+]4CCC[C@@H](C)C4)cs3)nn12
",0.95632,0.72230168858,4.400485380613963
"CC(C)(C)c1ccc(NC(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cc1
",2.8429,0.8248151238529999,3.133518228612699
"CCc1ccc(CCNC(=O)N(C)Cc2c(C)noc2C)cc1
",3.23794,0.8759453131910001,2.1449666960507567
"Cc1cc(C)n(-c2ccc(N3CCO[C@H](C(N)=O)C3)nn2)n1
",-0.03036,0.879573589051,3.055867867312072
"Cc1nc2cc(NC(=O)C(=O)N3CCC[C@@H](O)C3)ccc2o1
",1.0580200000000002,0.778367147425,2.8245678673120693
"COc1ccc(-c2ccnc3nc(NC4CCCCC4)[nH]c(=O)c23)cc1OC
",3.7469,0.680451095227,2.484682758337877
"C[C@@H](Cc1cccs1)C(=O)N[C@@H](C#N)C(C)(C)C
",2.98118,0.8995516552339999,3.5363544709883703
"COc1ccc2nc(NC(=O)c3cnc4ccccc4n3)sc2c1
",3.5004,0.6055002031719999,2.04525082596804
"O=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)c(F)c1
",2.0665,0.767325554842,2.1499795934137644
"COc1ccc([C@@H]2CCCN2Cc2n[nH]c(=O)[nH]2)cc1
",1.4437,0.893484942555,2.9087008291755168
"CCCC(=O)NCC(=O)N1CCC[NH+](C)CC1
",-1.3503,0.676795268903,3.9169395381936303
"CCCOc1ccc([C@H]2C[NH+]=C(N)N2CC)cc1
",0.2473,0.804042604014,3.556988180169191
"O=C(N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccnc1
",1.415,0.802710985267,3.049251791152252
"O=C(CCNC(=O)N1CCC2=c3ccccc3=[NH+][C@@H]2C1)N1CCN(Cc2ccccc2)CC1
",-0.9305,0.654326529744,3.5048278593785414
"[NH3+][C@@]1(C(=O)[O-])CC[C@H](SC2CCOCC2)C1
",-0.8183,0.737546030747,4.909467135729403
"CC[C@@H](C)n1ncc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1C1CC1
",2.7443,0.855595964132,4.063116189989227
"CC(C)=CC[NH+]1CCNC(=O)[C@@H]1CC(=O)N1CCc2[nH]c3c(C)cccc3c2C1
",1.1006200000000002,0.687799132967,4.410185345504548
"Cc1ncc([C@@H](C)N[C@H](C)c2cccc(Cl)c2Cl)s1
",5.17012,0.809416865374,3.2144097340831026
"CC1=Nc2c(c(O)nn2C2CCOCC2)[C@H](c2ccnn2C)S1
",2.5598,0.911823248957,4.088157529207878
"CN(C[C@@H]1CCC[NH+]1C)C(=O)c1ccc(/C(N)=N/O)cn1
",-1.0748,0.299547813353,4.4378664187442745
"Cc1c(C(=O)NCC2(C)Cc3ccccc3C2)cnc2c1c(=O)n(C)c(=O)n2C
",1.4755200000000002,0.738734935,2.7949406907519947
"Cc1ccccc1CNC(=O)[C@@H](C)OC[C@@H]1CCCO1
",2.19532,0.869401539252,2.7484116217644114
"Cc1cc(C)c(C(=O)N2CCN(c3ncccn3)CC2)c(=O)[nH]1
",0.7441399999999999,0.899245540966,2.315110897234188
"Cn1cc(C#N)cc1C(=O)N1CCC[C@H]2CCCC[C@@H]21
",2.69158,0.7847783390459999,3.2569444152866787
"COc1cccc2c(=O)c3ccccc3oc12
",2.9548,0.593070327837,1.7842122647290957
"Cc1cccc(C)c1N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
",3.37594,0.559570636517,2.183470868282928
"CCCNC(=O)c1ccc(N[C@@H]2CCC(=O)N(C)C2)nc1
",1.2541,0.865824844492,2.7212126626683464
"Cc1ccccc1-c1noc(CN2CCN(Cc3cnc(C4CC4)s3)CC2)n1
",3.69672,0.616777563929,2.4589030418484032
"O=C(Cc1ccc(F)cc1)N/N=C/c1ccccc1O
",2.2241,0.663670807426,1.8952089128003455
"CCCn1cc[nH+]c1CN1CC[C@@](O)(C[NH+]2CCCCC2)C1
",-0.2822,0.785444987379,5.259399505029193
"Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(c4ccccc4)CC3)C2=O)c1C
",3.44924,0.7307105352609999,2.213912705324784
"COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)c1
",3.2143,0.7343392656659999,2.9030219321656663
"C[NH2+][C@@H]([C@@H]1CCCOC1)[C@H]1CCO[C@]2(CCSC2)C1
",1.2771,0.85843942907,5.5428522402278135
"CC(C)Nc1ccc2oc(=O)n(C)c2c1
",1.9518,0.821105362342,2.304361636627556
"O=C(Nc1ccc(OCCOc2ccccc2)cc1)c1cccs1
",4.4582,0.618689341636,1.6962386544775594
"O=C(Cc1c[nH]c2ccccc12)OCc1cc(-c2ccccc2F)on1
",4.2479,0.524462500817,2.232692242500097
"C[C@@H](NC(=O)C1CC1)c1nc2ccccc2n1CC(=O)N(C)Cc1ccccc1
",3.2821,0.661802819439,2.5449601125156303
"Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc(-c4nnco4)c3)cccc2c1=O
",5.07072,0.415770243986,2.442473404926956
"CCS(=O)(=O)N1CCC(C(=O)N2CCCc3cc(C)cc(C)c32)CC1
",2.64434,0.8255304234899999,2.4378197980495533
"Cc1ccc(-c2nn(CCC(=O)[O-])c(=O)c3noc(C)c23)cc1C
",1.11676,0.72103134858,2.876174762031976
"CCc1nc(C[S@](=O)Cc2nc(C)cs2)cs1
",2.91932,0.8411684195450001,3.4706869604522232
"CCCC[C@@H]1CCC[C@H]1NC(=O)N(C)Cc1ccccn1
",3.5819,0.8482229695290001,3.0223630500440093
"Cc1ccc(NC(=O)NNC(=O)N[C@@H]2CCC[NH+](C)C2)c(Cl)c1
",0.66122,0.521476832418,4.009815596816443
"CCN(C(=O)c1cc(C2CC2)nc2c1c(C)nn2C)[C@H]1CCS(=O)(=O)C1
",1.80332,0.817973873414,3.1542669049117316
"C[C@@H](N[C@@H](c1cccc(F)c1)c1ccccn1)c1ccc2[nH]c(=O)[nH]c2c1
",3.8305,0.489377930517,3.1669885275445373
"COc1ccc2oc(=O)c3ccc(OC)c(OC(C)=O)c3c2c1
",2.8887,0.317583650427,2.233646984512296
"CC[C@@H](c1ccncc1)N(C)C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1
",0.6405,0.774246900686,4.4608852811730975
"CCN(CC)C(=O)CCNC(=O)[C@H]1C=C[C@H]([NH3+])C1
",-0.4523,0.653899889996,4.0125450125896265
"C[C@@H](Nc1ncccc1[N+](=O)[O-])c1ccc(NC(=O)NC2CC2)cc1
",3.4468,0.538960131518,2.583627933469627
"COc1ccc(Cl)c2sc(N3CC(C(=O)[O-])C3)nc12
",1.1444,0.860782355911,2.8028965766606118
"Cc1ccc2c(CC(=O)NCc3ccc(CN4CCOCC4)cc3)coc2c1C
",3.74074,0.674329950934,2.2215363500926544
"CCC(=O)Nc1ccc(Br)c(N)c1
",2.3798,0.7836897587899999,1.8996564533055305
"O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(Oc2ccccc2)c1
",4.0799,0.368231116704,2.006258826713946
"Cc1cc(NC(=O)CSc2cccc3cccnc23)ccc1O
",3.97962,0.5431446900600001,2.035260052694115
"C[C@@H]([NH2+][C@@H]1CCCS(=O)(=O)C1)c1ccc(Oc2ccccc2)c(F)c1
",2.8196,0.881566072118,3.7897276863735314
"C[C@H](NC(=O)N[C@H]1CCC[C@@]1(C)CO)c1nnc2ccccn12
",1.6406,0.805985119269,3.750183784635036
"c1csc(-c2noc(-c3c[nH]c4ccccc34)n2)c1
",3.9464,0.5776871226129999,2.2169056236864613
"C1=C(CC[NH2+]C[C@H]2C[C@H]3CC[C@@H]2C3)CCCC1
",2.8765,0.551968673542,5.233713013019622
"COc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1
",0.1021,0.8192147474729999,3.0445194983901045
"CCn1ncc(NC(=O)Cn2ncc3cc(-c4cccs4)ccc32)n1
",3.0149,0.592424716522,2.6923736808552508
"CC(C)CN(C)C(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.8487,0.870664717738,3.3635611856372307
"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CCN2C(=O)c3ccccc3S2(=O)=O)C1=O
",1.9517,0.7461690492630001,2.9560026078252
"CNc1cc(C(=O)N[C@@H]2CCCC2(C)C)ccn1
",2.4318,0.862081366516,2.956152035372812
"O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(N2CCCC2)cc1
",2.8785,0.460002465288,1.9968827665717512
"CCC[C@@H](C)NC(=O)[C@H](C)Sc1nnnn1C(C)C
",2.0394,0.779769722196,3.153439459109208
"CN(C)S(=O)(=O)c1ccc2c(c1)cc(C(=O)N[C@H]1CCCc3ccccc31)n2Cc1ccccc1
",4.7473,0.407923780774,2.8003769798625324
"Cc1ccccc1C(=O)[C@H]1CN2CCC[C@@H]2CO1
",2.0409200000000003,0.7502694981970001,3.0947318378522763
"C[C@]1(CNC(=O)c2cc(Br)cnc2NN)CCCO1
",1.4286,0.5802345856109999,3.2845261799010608
"Cn1ccnc1[C@H](NC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1ccccc1
",3.6835,0.523384781811,2.828625878494705
"O=NNc1nc2ccccc2n1Cc1ccccc1
",3.1779,0.564491213936,2.0696607567113308
"CCCC(=O)N[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)C1
",4.6378,0.72446133706,2.7169160772917937
"O=C(COc1ccccc1)NCC(=O)Nc1nc(-c2ccc(I)cc2)cs1
",3.5484,0.48217651867,2.0325295121338804
"C[C@@H]1CCCCN1C(=O)[C@H]1CCOc2ccccc21
",2.9537,0.7684598081749999,2.910341030479016
"O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2noc(-c3ccccc3)c2c1
",4.5316,0.463906839884,2.1886153404108235
"Cc1sc(NC(=O)C2CC2)c(C(=O)NCC(=O)NCC(C)C)c1C
",2.21544,0.7056666877079999,2.2371501116823254
"Cc1nc(N2CC[C@@H](COCc3ccccc3)C2)c2cc[nH]c2n1
",3.30942,0.769058762278,2.8275031555160943
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(F)cc1Cl)c1ccco1
",1.0126,0.7113265959630001,3.5473288819023834
"COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC
",2.6146,0.695823076208,3.198506901264057
"CC1=C(C(N)=O)[C@H](c2cc(Br)ccc2OCc2ccccc2)N2NC=NC2=N1
",3.0466,0.739390169376,2.94020965404356
"OC[C@H]1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccccn23)C[C@H]1O
",0.8984,0.660800881923,4.310803015917763
"CCOC[C@H](O)CN1CCN(c2cccc(C)c2C)CC1
",1.82284,0.873439366023,2.4754598595392725
"C[C@@H](C(=O)N1CCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2
",2.215,0.7935636772490001,3.915807425914407
"CCN(C(=O)[C@@H](C)Sc1ccccn1)[C@H](C)c1cccc(OC)c1
",4.1805,0.679091200766,2.9985797996179318
"CCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2sc(C)c(C)c2c1=O
",2.8226400000000003,0.584386874817,3.2163245745467903
"Cc1cccnc1C1=[NH+][C@H]([C@H]2N=NC3=C2CCCC3)ON1
",0.74062,0.855378292545,4.811825159225152
"C=C(Cl)COc1ccc([N+](=O)[O-])cc1OC
",2.7347,0.586282466699,2.107215022754413
"C[C@H]([NH2+]CCCO)c1ccccc1N(C)C
",0.7594,0.7107356336059999,3.8034109868271297
"O=C(CNc1ccc(I)cc1)N1CCNC1=O
",1.2549,0.820694237837,2.3201050433790176
"Cc1cn(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2ccccc12
",2.72422,0.775684606622,2.9106843071804533
"O[C@@H](Cc1nc2ccccc2s1)[C@@H]1CC=CCC1
",3.556,0.834508535259,3.2858663360101414
"CC[C@@]1(C)NC(=O)N(/N=C/c2c(F)cccc2Cl)C1=O
",2.5335,0.68703987574,3.0926214304133595
"CC(C)(C)[C@H](NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1)c1ccccc1
",3.4288,0.8394091718819999,3.3763297762054063
"Cc1ccc(C(=O)C2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)cc1
",0.76782,0.761384132035,3.7241485378652324
"COc1nc(C)cc(C)c1CNC(=O)CCc1c(C)nn(C)c1C
",2.30638,0.883668414612,2.399664283279961
"O=C(NNC(=O)[C@@H]1Cc2ccccc2O1)[C@@H]1COc2ccc(F)cc2C1
",1.5279,0.8079477887350001,3.1153056883062704
"CCC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1
",3.0603,0.927072563217,2.070987387010419
"CC(C)C[C@H](NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ncnn1C
",2.0609,0.7207176156980001,3.3191929884146814
"COc1cc(OC)c(OC)cc1CNC(=O)NCC1(C)Cc2ccccc2C1
",3.3167,0.754782928894,2.448058177574054
"C[C@@H](C[NH2+][C@H]1CCCc2c1cnn2C)c1nc(-c2ccccc2)no1
",2.2146,0.776113173079,4.013477926062455
"O=C(NCc1cccnc1)C1CC[NH+](C2CCN([C@@H]3CCc4ccccc4C3)CC2)CC1
",2.0146,0.76236319277,3.7723880521816935
"CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N=C1S
",0.9779,0.5093430796739999,3.0961241458756388
"CCOCCN(C)C(=O)c1cc2cc(Br)ccc2o1
",3.3038,0.778116603334,2.281597274438885
"CC[C@H](C)NC(=O)[C@@H](C)N[C@@H](c1ccc2c(c1)CCO2)C(C)C
",3.2114,0.79912430958,3.25982723349387
"CCOc1ccc2c(c1)CN(CC(=O)N1CCNC1=O)CC2
",0.9952,0.913847547252,2.321721159384559
"CCN(Cc1ccc(N(C)C)cc1)C(=O)Nc1ccc(N2CCCC2)nc1
",3.8018,0.818007755883,2.1654124753245347
"COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O
",2.4712,0.871711412806,2.600888329613788
"CC(=O)NCCc1ccc(C(=O)N(C)[C@@H](C)c2ccc(Cl)cc2Cl)cc1
",4.5052,0.7512186339839999,2.491441769483778
"CC(C)N1CC[C@H](Nc2cccc(OCC(=O)N(C)C)c2)C1=O
",1.5748,0.872339193504,2.7996736131239626
"COc1cccc(OCCCN[C@H]2C[C@@H](C)[NH+](C)C[C@H]2C)c1
",1.3653,0.754892738373,4.18900763118055
"CCC(C)(C)NC(=O)c1cnc2onc(C)c2c1
",2.44962,0.903767453235,2.542421391455024
"CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1c(-c3ccccc3)noc1C)CC2
",3.66502,0.384778922367,2.6359038571533797
"CC[C@@H](CNCc1csc(Br)c1)[NH+]1CCCC1
",2.0575,0.824433006274,4.639432447108423
"C[C@@H]1CCC[C@H]([NH+](C)CC(=O)N(C)c2ccccc2)C1
",1.7428,0.89609654198,4.152368091076308
"CC(=O)c1c(OC(=O)COc2ccc(C(C)(C)C)cc2)ccc2c(C)cc(=O)oc12
",4.58592,0.254103655931,2.4039577100365026
"Cc1ccc(C)c(Oc2cc(-n3ccnc3)ncn2)c1
",3.07144,0.721991511862,2.3637176521553642
"Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@H](C)CC4
",5.11986,0.418920453135,3.0585251311651116
"CCOc1ccc([C@@H](C)NS(=O)(=O)c2cn(C)cn2)cc1
",1.8583,0.889446705253,2.6785408558077606
"COc1ccc2cc(CN3C[C@@H](CO)OC[C@@H]3C)ccc2c1
",2.43,0.941483923362,2.974271468117278
"COc1ccccc1CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)o1
",4.0235,0.432656029761,2.7478965638691553
"CC[NH2+][C@@H]1c2cc(OC)ccc2C[C@H]1Oc1ccccc1
",2.3233,0.915516808359,3.6022165557186625
"CC[C@H](CC(=O)N1CSC[C@H]1C(=O)N(C)C)c1ccc(C)cc1
",2.86842,0.82489659231,3.227887883904355
"CSc1ccc(NC(=O)NC[C@H]2CCO[C@H]2C(C)C)cc1Cl
",4.2445,0.754852872473,3.397424161325709
"CCS(=O)(=O)N1CCCc2ccc(NC(=O)Cc3cccs3)cc21
",3.0316,0.876918040191,2.3162085958452217
"N#C[C@@H]1CCCC[C@H]1OC(=O)CCCNC(=O)C1CC1
",1.91838,0.597904061031,3.093909510717564
"C/C(=C/C(=O)N1CCN(Cc2nc(C)c(C)o2)CC1)c1ccccc1
",3.03914,0.7945569365880001,2.363251886230813
"Cc1cc(F)cc(C(=O)NCCNC(=O)c2c(F)cccc2F)c1
",2.57212,0.822865614644,2.0291908459480617
"O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CC[C@@H](c2ccccc2)C1
",2.8939,0.596198414912,2.801434255356881
"NC(=O)[C@H]1CCCN(C(=O)Cn2c(C3CCCCC3)nc3ccccc32)C1
",2.8079,0.89507081067,2.688317790153828
"CC1CCN(C(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1
",0.8588,0.718387288965,2.4131060531289386
"CC[C@](C)([C@H](O)c1ccc(Cl)c(OC)c1)[NH+]1CCCCC1
",2.6195,0.8734863149869999,4.33451204208645
"O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
",5.1563,0.5092029924220001,2.6139975087874903
"CCOC(=O)N/N=C(\C)c1cccc(NC(=O)C2CCCCC2)c1
",3.6755,0.6205859920100001,2.076417645618978
"C[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
",2.1416,0.37064192955,3.522775052260723
"CCC(=O)c1ccc(-c2cccs2)s1
",4.0693,0.6890269761489999,2.242620201076754
"Cc1c(F)cccc1NC[C@H]1CCCN(S(C)(=O)=O)C1
",2.21762,0.929831177322,2.6402258593177894
"CCc1noc(C)c1/C([O-])=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1
",2.06002,0.616250833488,2.9217969866823257
"C[C@H]1CNC(=O)CCN1Cc1cnc(NCc2ccccc2)nc1
",1.7991,0.883289656078,2.804120929854431
"Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccc(Cn3cccn3)c2)o1
",2.64872,0.6885412346330001,2.7579683192187776
"C[C@H]1CN(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2S1
",3.3546,0.909530925467,2.7370323584258607
"CC(C)CNC(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1
",1.97558,0.8865376128360001,2.2784005284026367
"Cc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
",2.95012,0.5258356161600001,2.0589283661948805
"Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1CO
",1.48244,0.716548784191,2.3769420270758843
"CC[C@H](OC1CCCC1)C(=O)N1CCN(C2=[NH+]CC(C)(C)S2)CC1
",0.8304,0.8253321048729999,3.98336166676458
"CCOC(=O)[C@@H](CC)C(C)=O
",1.1647,0.460980278695,2.6854649456781274
"CON(C)C(=O)C[NH+]1CCC[C@H]1c1cccc2ccccc12
",1.5794,0.877685649023,4.12855938020519
"COc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)n[nH]2)c(O)c1
",2.74662,0.681338914492,2.194883708967394
"COc1ccc(CC(=O)NC(=S)NNC(=O)c2ccccc2C)cc1
",1.88182,0.5787823000110001,1.923504642770048
"COc1cc(C)c([C@@H](C)NC[C@H](O)c2ccc(Cl)c(F)c2)cc1OC
",4.18892,0.739807139228,2.9026379056074862
"O=C(NCCCN1CCCC1=O)c1cccc(-n2cccn2)c1
",1.6146,0.83135815763,2.1507195663148213
"C[C@@H]1CCCc2sc3nc(NCc4ccccc4)n4ncnc4c3c21
",4.3909,0.570510192881,3.064904203145897
"CCc1nc(CC(=O)OCc2ccc(OC)cc2)cs1
",3.0,0.759713996972,1.96106316381249
"C[C@@H](C(=O)Oc1cccc(NC(=O)c2cnn(C)c2)c1)c1ccsc1
",3.443,0.550145405817,2.8499174706929664
"CCc1c(C(=O)Nc2ncc(C)s2)nnn1-c1cccc(Cl)c1
",3.50032,0.765908511857,2.4157064001927697
"C[C@@H](Nc1ccc([N+](=O)[O-])cn1)[C@@H](O)c1ccc(F)cc1
",2.6629,0.650319595267,2.9722104505745133
"CCC(=O)c1sc(Nc2cccc(SC)c2)nc1N
",3.7835,0.628890538671,2.495509901434533
"CCN1CCO[C@H](C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)C1
",1.9036,0.8662206937729999,2.9139562995359234
"O=C(NCCCn1cccc1)c1c(F)cccc1Cl
",3.1007,0.828634933591,2.127402789678364
"COC(=O)[C@@H]1C(=O)C(/C=N/c2ccccc2O)=C([O-])CC1(C)C
",1.4971,0.522349167144,3.7794138116351275
"O=C(CCSc1ccccc1F)N1CCC[C@@H](c2ccn[nH]2)C1
",3.4372,0.83511070848,2.93270300462798
"O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCN1CCOCC1
",-0.4658,0.680437866676,2.254978863478918
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc3cccc(F)c3o2)C1
",1.7257,0.926188703141,3.0871632765855
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",3.0168,0.833870767178,2.5999686191276794
"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](Cl)[C@@H]1O
",-1.9749,0.389885634078,4.157375798911741
"CC(C)=CCC[C@H](C)[NH2+][C@H]1CCO[C@@H]1C
",1.8621,0.696140433373,4.931762525182972
"Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[NH+]2CCCC2)c1
",1.11664,0.700585922341,3.9723085874132495
"COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)c1ccc2n[nH]c(=O)n2c1
",1.4741,0.6714111424089999,2.9768430003687154
"Cc1ccc(OC[C@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
",2.97072,0.8071743817370001,2.585385201755342
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)Nc1ccc(F)cc1F
",1.8741,0.775849265246,3.3869223900227965
"O=C(CCc1ccc(Cl)c(Cl)c1)NCc1nc(-c2cccs2)n[nH]1
",4.089,0.650584880363,2.3367598942910224
"COC(=O)c1cc(CN2CCC[C@H](c3nc(C)no3)C2)c[nH]1
",1.87232,0.873659917501,3.076964889644577
"COC(=O)[C@@H](NC(=O)[C@@H](C)c1ccsc1)c1ccc(C)cc1
",3.19052,0.8490639763850001,2.9910054980217997
"Cn1nc(-c2ccccc2Cl)cc1C(=O)Nc1nc(-c2ccncc2)cs1
",4.5113,0.527244415304,2.285422411542162
"C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCCC2(C)C)c2ccccc21
",2.8316,0.8052244075120001,3.5054854475804387
"CC#CCOC(=O)c1cc(-c2cccnc2)nc2ccccc12
",3.4769,0.5368464517930001,2.2649152035134428
"CC(=O)c1cccc(NC(=O)N2CCO[C@H](CCc3ccccc3)C2)c1
",3.7547,0.8094961490479999,2.4648568680753264
"CN1CC[NH+](C)C[C@H]1c1noc([C@@H]2CCCCC[NH2+]2)n1
",-1.2507,0.750269267858,5.7305932900153005
"O=C(NCc1ccc(OC(F)(F)F)cc1)NCc1ccco1
",3.1776,0.877921224121,2.0088159130180223
"CC[C@H]1CCCN(C(=O)NC[C@@H](C)c2ccsc2)C1
",3.6832,0.871681214142,3.102170680828665
"CNC(=O)c1cccc(C[NH+](Cc2ccc([N+](=O)[O-])cc2)C(C)C)c1
",1.9479,0.599705724311,3.4410011298384764
"CCOC(=O)Cc1nncn1C
",-0.0793,0.611752737543,2.4351471558134317
"COCCN(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",3.9287,0.576239560728,2.046361565846972
"COc1cc(N[C@@H]2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)cc(OC)c1
",3.5808,0.747834996376,2.791197346351252
"COc1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)ccc1C
",3.90322,0.698301814016,1.8082068809189416
"O=C(/C=C/c1cccc2ccccc12)N1CCC[C@H]1CN1CCOCC1
",3.1762,0.7828246861120001,2.693256236706695
"C[C@H]1CCCN(C(=O)C2=NN=C(c3ccco3)C2)C1
",2.0869,0.81955562775,3.2252826438145057
"C[C@H]1CN(C(=O)c2ccc3c(c2)CCC(=O)N3)CCO1
",1.4322,0.851171644929,2.6788042914120105
"Cn1c(C(=O)NCc2ccccc2Cl)cc2cnc3[nH]ccc3c21
",3.638,0.583136618003,2.4603017003110885
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",1.5087,0.698281364595,2.548058448301285
"CCN(C(=O)[C@@H](C)[NH+](C)Cc1cccs1)c1ccccc1
",2.2044,0.871772913983,3.805567965298247
"CCc1ccccc1CNC(=O)NC(C)(C)c1ncc(C)s1
",3.74842,0.856603258133,2.558040885560024
"Cc1ccncc1NC(=O)N[C@H]1CCCC[C@H]1O
",1.81502,0.753231544888,2.874879244744028
"CCCN[C@]1(C(=O)OC)CC[C@@H](Sc2ccc(F)cc2)C1
",3.3817,0.8015868143350001,3.3949497123647387
"Cc1nccn1-c1cncc(NCC2CC[NH+](CCC(C)C)CC2)n1
",1.7236200000000002,0.8098926450939999,3.8486089284843343
"CCNS(=O)(=O)c1cc(-c2nn3c(C(C)C)nnc3c3ccccc23)ccc1C
",3.67452,0.528418308606,2.5319794514357556
"C[C@@H]1CN(c2nc3cc(N)ccc3o2)CCO1
",1.6351,0.764820187532,2.9386839384742007
"CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
",4.96382,0.468779362496,3.204569146097868
"COC(=O)Cc1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21
",1.7507,0.712742388644,2.064440300274472
"CCCOc1cccc(NC(=O)N[C@@H]2C[C@H]2C)c1
",3.0053,0.832393669402,2.5794719325268325
"C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]1CCCO1
",2.431,0.8947072029019999,2.9799527867985987
"CC[C@@H](NC(=O)CC1CCCC1)C(=O)N1CCOCC1
",1.3203,0.836377184275,2.5905217003188934
"CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=NC(=O)NC(=O)[C@@H]32)cc1
",3.003,0.758797512121,3.866583699142169
"CO[C@@H](C)C(=O)Nc1cccc(N[C@H](C)C(=O)Nc2ccc(Cl)cn2)c1
",3.1475,0.68050499839,2.8651666113831915
"CN(C)c1ccc(CNC(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1
",0.8584,0.802881692198,2.0346903956807316
"O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)Nc1ccc(Br)cc1
",2.9749,0.6150459608709999,4.052813781217987
"CC[C@H](C)c1ccccc1OCC[NH+]1CCOCC1
",1.494,0.8493264630349999,3.9717590074508684
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H](C)c1c(Cl)cccc1Cl
",3.4173,0.738083037905,3.143990620539614
"C[C@H]1COC[C@@H](C)N1Cc1cc(Cl)c2c(c1)OCCO2
",2.7204,0.835693912328,3.343567897068056
"CCOC[C@@H]1CC[NH+](CC(=O)Nc2c(C)nn(C)c2C)C1
",-0.08326,0.794884429321,4.427235914765495
"CC[NH+](CC(=O)c1c(C)cc(C)cc1C)CC(C)(C)O
",1.47026,0.781537178295,3.943193718381802
"Cc1ccccc1C(=O)NCC(=O)NCC1(C)Cc2ccccc2C1
",2.64612,0.8786903964470001,2.2687450606620168
"CC1=C[C@H]([C@H]2NN[C@H](SCC(=O)Nc3ccccc3F)N2N)N=N1
",1.1288,0.600214574239,4.474990529539141
"CC(C)Oc1ccc(NCc2nnnn2C2CC2)cc1Cl
",3.0607,0.87785342285,2.340702290575585
"O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(c2cccc[nH+]2)CC1
",4.2086,0.4786565723040001,3.0477896030904263
"Cn1cc(C(=O)N2CCCC[C@H]2CCN2CCOCC2)ccc1=O
",1.1023,0.838896738268,2.7819452394578725
"[NH3+][C@H]1CCCC[C@H]1NC(=O)c1cccnc1Cl
",1.0179,0.7847350036890001,3.5389162037600883
"Cc1cc(C)cc(OCCN(C)C(=O)Cn2cnc([N+](=O)[O-])c2)c1
",1.94554,0.5739869416960001,2.5961279088851232
"c1ccc([C@H](NCc2cnc(C3CCC3)s2)C2CCCC2)nc1
",4.8267,0.7896466097310001,3.0840686357483977
"Cc1c(Cl)cccc1NC(=O)CNC(=O)c1c[nH]c2ccccc12
",3.49822,0.663894358929,1.9059959261619643
"C[C@H]1C[C@H](C)CN(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C1
",-1.8173,0.605079656866,3.846949062970188
"CC(C)Cc1nc(C[NH+]2CCC[C@@H]2c2cnn(C)c2)no1
",0.9216,0.902673702155,4.682380742351701
"CC(C)c1noc(CCN[C@H]2CCc3cc(Br)ccc32)n1
",3.7751,0.865309437888,2.9411074605822964
"CN(CCc1cccs1)C(=O)N[C@H](CC(N)=O)C(=O)[O-]
",-1.0741,0.7008255680769999,3.259667584259513
"COC(=O)CN(Cc1ccccc1C)C(=O)C1CCC1
",2.29672,0.775922633821,1.9897927184683617
"Cc1c(CN2CCO[C@H]3CCCC[C@@H]32)cc(C#N)n1C
",2.3486,0.831122576936,3.500238342412185
"O=S(=O)([N-]c1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(F)c(F)c1F
",4.2143,0.6540867127800001,3.29887960009166
"CSCC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)[O-]
",1.3704,0.919493258973,2.6094480204475943
"O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1
",3.1581,0.663029711927,1.8352822289578723
"CNC(=O)C[NH2+]C[C@H]1CCCN(S(C)(=O)=O)C1
",-2.0326,0.637684224753,3.953992729682992
"CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccnc1
",3.70764,0.6537450190649999,2.0700236682578392
"CCOCC(=O)N1CC(=O)N(c2ccc(C)cc2)C[C@H]1Cc1ccccc1
",2.81802,0.784670459379,2.652933927862275
"COC(C)(C)c1nc(C)c(Br)c(N)n1
",2.01122,0.887504973586,3.0334036626152163
"COCC[NH+]1CCC(NC(c2cccs2)c2cccs2)CC1
",2.1823,0.812301970746,3.7374052506778814
"CCOc1ccccc1[C@H](CC)NC(=O)N1CC[C@@H](C)[C@H](O)C1
",2.9487,0.8685137525799999,3.1945492801971653
"CC/[NH+]=C(/NCC1(O)CCOCC1)N1C[C@H]2CC=CC[C@@H]2C1
",-0.528,0.387705489279,4.547329469490903
"Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)Nc1ccc2c(c1)OCCO2
",4.35564,0.4897019789230001,2.3537597572842746
"O=S(=O)(NCCCn1ccc2ccccc21)c1cccc(Br)c1
",3.7724,0.629313311817,2.0629460666801265
"CC(C)Cc1noc(CS[C@@H](C)C(=O)N(C)C2CCCCC2)n1
",3.6809,0.7375212498360001,3.0638476515855015
"Cc1cncc(C(=O)N2CCC(OC3CCOCC3)CC2)c1
",2.19022,0.861349961859,2.4434721552636813
"C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H]1C[C@H]1c1ccccc1
",2.4485,0.641357147102,3.0815052808218617
"COc1cc(NC(=O)NC2CCCCCCC2)ccc1NC(C)=O
",3.888,0.756408144507,1.8897144781981636
"Cc1cc(C)cc(NC(=O)CCc2nc(-c3cccnc3)no2)c1
",3.3197400000000004,0.7651592855580001,2.0946047103445338
"CCc1nc([C@@H](C)NC(=O)c2c(F)cccc2F)cs1
",3.4747,0.917821154359,2.7214524327443623
"Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3)on2)c1
",4.21074,0.7551162238629999,1.8062332472966496
"CCN1CCO[C@@H](c2nccc(C[NH2+]C3CC3)n2)C1
",0.0956,0.840231265667,4.177845161297022
"COc1ccc(N2C[C@H](NC(=O)/C=C\c3ccc(OC)c(OC)c3)CC2=O)cc1
",2.6473,0.725828059358,2.583945478369289
"COc1ccc(-c2nnc(SCC(=O)N3CCN(C)CC3)n2-c2ccccc2)cc1OC
",2.8176,0.506157371505,2.167224116977877
"Cc1cc(N(C)C)ccc1C#N
",1.9327,0.630958469775,2.080925696023222
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCCO2
",2.2382,0.591587174963,3.5553529938474635
"C[C@H]1C[C@H]1C(=O)N1CCN(CC(=O)NC2(c3ccccc3)CCC2)CC1
",1.9822,0.883392950846,2.995218033933245
"CN(C)c1ccc(C2=CC(c3ccco3)=NC(=O)[C@H]2C#N)cc1
",2.89828,0.8667785020090001,3.4188250924139023
"O=C(CSc1ccc2c(c1)OCCCO2)NCCc1ccc(F)cc1
",3.438,0.7842748619840001,2.077989486966949
"C=C1NC(=O)N[C@H](c2ccc(N(C)C)cc2)C(O)=C1OCC
",2.4263,0.798399589803,3.3653379665676533
"CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
",3.9629,0.8047648450839999,2.9521340174908044
"CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SC
",2.1448,0.64078216446,2.385803372551893
"C=CC[C@H](C)[C@@H](C)[NH2+]C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1
",0.5013,0.6264264273260001,5.838377576892212
"c1ccc(CCN2CCC([NH2+]CC3CC3)CC2)cc1
",1.6669,0.830358922902,2.978351690777263
"C[C@@H]1CN(C(=O)C[C@H](O)c2ccccc2)C[C@@H](c2ccccc2)O1
",3.0987,0.927785322038,3.043873728437432
"O=C1CCC(C(=O)Nc2ccc3ccccc3c2)=NN1
",2.0443,0.877823867947,2.111805981067828
"O=C1C(=O)N(CC[NH+]2CCCCC2)c2ccc(F)cc21
",0.4238,0.8312342279739999,3.6015554715047973
"CCC[C@H]1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2C)CCO1
",3.12602,0.8400321267759999,3.1943443776555016
"Cc1ccc(CNC(=O)NCC(=O)NC(C)(C)C)c(OC(C)(C)C)c1
",2.88622,0.7585002331280001,2.29915403337944
"CC(C)CCNc1ncnc2c1oc1ccccc12
",3.834,0.745266192334,2.265350202265777
"CC(C)c1c(N)nnn1Cc1nc(-c2cccs2)no1
",2.1435,0.7933416772349999,2.8122275362821263
"COc1ccc2nc(N/C=C3\C(=O)N(C)C(=O)C(C#N)=C3C)sc2c1
",2.43938,0.671638671362,2.6436097646047365
"NS(=O)(=O)c1ccc(N2C[C@@H]3CC=CC[C@H]3C2)cc1C(F)(F)F
",2.7552,0.833201455942,3.4573582135746848
"Cc1sc(NC(=O)C[C@@H]2CCCCO2)c(C(=O)[O-])c1C
",1.62614,0.923439129714,3.1772678173597484
"CCN(CC(C)(C)O)C(=O)/C=C/c1sccc1C
",2.68912,0.8297436677109999,2.8572375413765285
"C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1cc(C2CC2)[nH]n1
",2.7004,0.8218356807770001,2.910630772887276
"Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4nc(-c4ccccc4)c3c2n(C)c1=O
",4.3721,0.390948248635,2.4539388591633013
"Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccncc2)c1
",3.24412,0.6804330122419999,2.1235875578506835
"CCc1nc(-c2csc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)no1
",3.0105,0.622264958697,2.4261919677395856
"O=C(NCC1(c2ccc(F)cc2)CC1)c1ccc(Cl)s1
",4.0022,0.876276949454,2.201935575611218
"c1cncc([C@H](c2nc(-c3ccc4nc[nH]c4c3)no2)N2CCOCC2)c1
",2.4295,0.5957398193069999,3.1163418532702
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)NCc1cccc(OCC#N)c1
",3.16498,0.828403035004,3.1267120597285314
"CCC[NH2+][C@@H](c1cc(OC)cc(OC)c1)[C@H]1CC[C@H](C)C1
",3.1545,0.826003302679,4.1062075197676275
"NC(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1
",3.47,0.7013584240899999,1.634108874079045
"Cc1nc(NC(=O)c2oc3c(c2C)C(=O)CCC3)sc1-c1ccccn1
",4.18624,0.7207979442360001,2.6087513189854903
"Cc1ccc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc1F
",1.1145200000000002,0.916454633335,4.415545014153231
"O=C([O-])c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1
",1.7837,0.7715478019769999,2.2646513127398613
"ClCc1cncc(Oc2ccc3c(c2)CCC3)n1
",3.4964,0.774845696621,2.3956885754839323
"CC(C)c1csc([C@H](C#N)C(=O)CCC2CCCC2)n1
",4.4131800000000005,0.745924230297,3.1257306794976096
"C=CCn1c(=O)oc2cc(NC(=O)Nc3ccccc3OCC)ccc21
",3.8232,0.639321112665,2.216817223351395
"COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cc(F)ccc4C)nc23)c1
",4.29022,0.367033862622,2.5516792935585566
"O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(c2ccccc2F)CC1
",2.4794,0.7598108073700001,2.0330504373624976
"Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1
",4.8471199999999985,0.448096720037,3.3216767231703983
"CC(C)Cn1ncnc1/C=C1\CC[C@@H]([NH3+])C1
",1.1119,0.8417861018539999,4.4261469308830765
"C[C@@H]([NH2+][C@H]1CCCC[C@@H]1OC1CCCC1)c1ccco1
",3.1744,0.8853442061200001,4.273104205809034
"C[C@H](CS)COCc1cccc(Cl)c1
",3.4225,0.747466478877,2.6821233015819104
"COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(N(C)C)n2)cc1
",3.9024,0.6385003357119999,2.040703087344093
"Cc1ncccc1NC(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1
",2.62912,0.766104787098,3.9871254609421545
"Cc1ccc(C)c(-n2ccnc2SC/C([O-])=C(/C#N)C(=O)NC(C)C)c1
",2.24382,0.3655780364720001,3.0492773767876034
"CCC[C@@H]([NH2+]C)c1ccn(Cc2ccc(Br)cc2)c1
",3.3333,0.82716657978,3.661872527264388
"Cc1nn(CC(=O)OC[C@@H]2CN(CC(C)C)CCO2)c(=O)c2ccccc12
",1.60492,0.722728038494,2.8496861177776225
"O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
",3.0362,0.673741348817,2.400028952237296
"CCCC[C@H]1NC(=O)N(C[C@H](O)c2ccc(F)cc2F)C1=O
",2.1088,0.79362020186,3.1484281714139812
"CNC(=O)[C@H](C)C[NH+](C)Cc1csc(-c2ccccc2OC)n1
",1.2155,0.8100312060320001,3.9169641545087517
"NC(=O)c1ccc(COc2ccc(I)cc2)c(F)c1
",3.1082,0.829554341294,1.8919691176899764
"c1ccc(Cc2n[nH]c(SC[C@H]3CO3)n2)cc1
",1.8864,0.651300722734,2.9887939604522233
"CCC[NH2+][C@@H](c1cncnc1)[C@]1(C)CCCO1
",1.0602,0.842681424457,4.731830705329948
"COCCCNC(=O)CC1CCN(C(=O)C2CCCCC2)CC1
",2.3481,0.7321515081569999,2.08018243031649
"CC(C)[C@H](NC(=O)[C@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCCCC1
",2.4097,0.841371635636,3.335772595946365
"c1cc(OC[C@@H]2CCCO2)ccc1NCc1nc2c(s1)CCC2
",3.8017,0.848113635502,2.7908816398798155
"COc1ccc(C[NH+](C)Cc2noc(C)n2)cc1F
",0.74062,0.881750947901,3.832536049276968
"CO[C@@H](C[NH2+]C1CCN(c2ccccc2)CC1)c1ccccc1Cl
",3.2599,0.856030234658,3.3937692815027845
"NC(=O)c1ccc(C(=O)N2CCC(COc3ccccn3)CC2)cn1
",1.5067,0.8978707402399999,2.2674896977151047
"C/[NH+]=C(/NC[C@H]1CCO[C@@H]1C(C)(C)C)NC1CC[NH+](C2CC2)CC1
",-1.1071,0.409031393081,5.503904943131134
"C[C@H](Oc1cccc(F)c1)c1nc(Cc2ccccc2)no1
",3.9395,0.691336474602,2.51946416849073
"Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)cc1O
",3.91474,0.78929604206,1.6805433222227428
"O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)Nc1ccc2[nH]ccc2c1
",3.6695,0.428462539099,2.278178159253565
"CCc1nn(C)cc1CNC(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.0292,0.7339030281919999,4.142640457537039
"O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccccc1Cl
",0.243,0.817663088269,2.876064807743297
"CCN(C(=O)[C@@H](C)n1nnc(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
",0.9367,0.795489916362,3.2653193471071638
"c1cn(-c2cc(N[C@H]3CCC[C@H](C4CC4)C3)ncn2)cn1
",3.043,0.926121606611,3.3268519582325933
"CCn1nc(C)c(NC(=O)N[C@H](C)C(=O)N2CCc3ccccc32)c1C
",2.61914,0.882036959242,2.7718883296137893
"Cc1cc(NC(=O)C(=O)N(C)Cc2c(C)noc2C)c2ncccc2c1
",2.74516,0.728506227319,2.5447679510021217
"C[C@H]1C[C@H](C)CN(C(=O)C[C@H](O)c2ccc(Cl)cc2)C1
",3.268,0.914179140798,3.0372391400273573
"O=C([C@H]1CCOC1)N1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
",1.8408,0.862297608704,4.364344090061974
"O=C(CSc1n[nH]c(N/N=C/c2cc(Cl)ccc2O)n1)Nc1ccc(Cl)cc1
",3.9939,0.243574728245,2.4615723523549704
"O=c1oc(-c2ccc(Cl)cc2Cl)nc2ccccc12
",4.1618,0.649758416139,1.90804381531939
"CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N2CCOCC2)cc1
",1.3009,0.727096636352,2.747815615582022
"COc1ccccc1C[NH+]1CCC(C(=O)N(C)C(C)C)CC1
",1.3569,0.900738050212,3.444936976354474
"CCCn1nc(C(=O)Nc2ccnn2Cc2ccco2)c2ccccc2c1=O
",2.8966,0.552867463166,2.399860536115653
"Cc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C(F)(F)F)=C2C#N)cc1
",4.7244,0.666720725942,2.8999237691550306
"O=[N+]([O-])c1ccc(O)cc1CN(C[C@H](O)c1ccccc1)C1CC1
",2.9984,0.596300145527,2.7551682514880227
"CSc1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2CCCc3ccc(F)cc32)c1
",4.2632,0.4817809932810001,2.774679142260837
"CSc1cccc(-n2nnc(C(=O)Nc3ccc(F)cc3)c2N)c1
",2.9628,0.7046448327600001,2.2065124419990685
"CS(=O)(=O)CCSc1c(F)c(F)nc(F)c1F
",1.7747,0.484886151142,2.9905672811412565
"CCON[C@@H]1CCO[C@]2(CCSC2)C1
",1.5822,0.733670512195,4.780827345135156
"O=C1C[C@@H](c2ccc[nH+]c2N2CCOCC2)c2c(n[nH]c2-c2ccco2)N1
",1.7945,0.741789346168,4.17075403275738
"Nc1nsc([C@@H]2CSc3ccccc32)n1
",2.3579,0.82481099972,3.590575700212785
"CC(=O)c1c(C)[nH]c(C(=O)CN2CC=C(c3ccccc3)CC2)c1C
",3.80614,0.819162325458,2.39519365375906
"COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)c1
",5.0827800000000005,0.361658277941,2.6206426957217044
"C#CCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CN3CC)cc1
",2.7293,0.810483270401,2.3878359343701057
"Cn1cc[nH+]c1[C@@H](N)[C@@H]1CN2CCC[C@@H]2CO1
",-0.2978,0.795120858211,5.032653885374722
"CC(C)(C)[NH2+]Cc1cnc(-c2ncc(Cl)cc2Cl)nc1
",2.7073,0.943540374117,3.4017253058809485
"C=CC[NH2+]Cc1nc([C@@H]2CN3CCC[C@@H]3CO2)no1
",-0.1453,0.611199648704,4.674381669839653
"Cc1nc(CCNC(=O)c2csc(Br)c2)cs1
",3.24802,0.919400556557,2.380413697225171
"CCOCCN(C)C(=O)c1cc([O-])c2cc(Br)ccc2n1
",2.1794,0.776479138429,2.8214393764003396
"CCC(CC)[C@@H](C[NH3+])Cc1ccccc1
",2.5234,0.7394227468100001,3.1661471787342648
"COc1ccc(CN2CCN(C3=[NH+]CC(C)(C)S3)CC2)cc1
",0.7748,0.905897104017,3.0379497308131302
"O=C(NCC(F)(F)F)c1cc(-c2ccc(Cl)s2)on1
",3.3486,0.928008143916,2.4994554524002552
"C[C@H]1CCC[C@H](O[C@@H]2CCC(=O)C2)C1
",2.7033,0.675387618206,3.4602578813770086
"CCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1
",0.2518,0.7144997594370001,3.841587165642168
"CCC[C@H]1NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O
",2.03148,0.8810885875660001,3.1286830037884985
"Cc1[nH]ncc1CCCNC(=O)NCC#Cc1ccccc1
",2.00162,0.586232182486,2.453108212955988
"Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(F)c1
",3.43642,0.625287870128,3.0495181143592944
"C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)NC(=O)NCC(F)(F)F
",1.2601,0.745232385474,3.9834544214445913
"COCCOc1cccc(NC(=O)C(C)(C)n2cc(Cl)cn2)c1
",2.9355,0.781753776832,2.39317847489691
"O[C@@H](C[C@H]1CCO[C@]2(CCSC2)C1)C1CC1
",2.4497,0.823764981213,4.682500163022796
"C[C@H]1OCC[C@@H]1C(=O)Nc1ccc([N-]S(C)(=O)=O)cc1
",2.0149,0.925255201229,4.124916693534748
"COc1ccccc1[C@H](Nc1ccc2nnc(C(F)(F)F)n2n1)c1[nH+]ccn1C
",2.5058,0.552021843373,3.8977715571685394
"COc1cccc(COC(=O)[C@H](C)NC(C)=O)c1
",1.263,0.809500990834,2.231045969438746
"CN(Cc1nccs1)C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1
",1.7501,0.857757759647,2.82733991169051
"COc1cccc(N2CCC[C@@H](NS(=O)(=O)CCC3CC3)C2)c1
",2.3835,0.829650571831,2.6976215421180445
"CCS(=O)(=O)CCN(C)C(=O)[C@@H]1Cc2ccccc2N1C(C)=O
",0.8573,0.810342773369,2.960766665233143
"CCc1ccc(-c2noc(CSCc3ccnn3C)n2)cc1
",3.4659,0.682044666585,2.469230328340604
"C[NH+](CCNC(=O)CNC(=O)c1ccoc1)C1CCCCC1
",-0.027000000000000003,0.681566852924,3.8301560984357854
"C[NH2+][C@@H](Cc1cccc(F)c1F)c1ccc(OC)cc1Br
",3.2129,0.860563893344,3.4331705640305734
"CCN1CCOC(=O)[C@H]1CC(=O)Nc1cc(Cl)cc(Cl)c1
",2.5693,0.859868241296,2.8152620759669134
"C[C@H](C[NH3+])Sc1ccncc1
",0.8041,0.691050708337,3.777486533767457
"CCOC(=O)[C@H]1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)C1
",2.5737,0.751851272894,2.947628714229173
"Cc1cc(Br)ccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
",4.70532,0.436507813997,2.2059432510859605
"COCCCNC(=O)[C@@H](C)Sc1nncn1C
",0.4484,0.579691689802,2.7086092599612255
"COC(=O)c1ccc(CSc2nnc(Nc3cccc(F)c3)s2)o1
",4.0927,0.501074281936,2.3306214327525603
"CC[C@@H]1CN(C(=O)c2cc(C(C)=O)n[nH]2)CCC(=O)N1Cc1ccccc1
",2.2656,0.822169963354,2.938804336401104
"CCn1c(N)c(/C=N/C)c(=O)n(CC)c1=O
",-0.3193,0.7395448846100001,3.0159111127109703
"COCC[C@@H](C)NC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1C
",3.41362,0.7990477297849999,2.5414267911522512
"Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccc(F)cc1
",1.86452,0.499212550759,2.521315664879064
"NC(=O)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)c(F)cc1F
",3.6228,0.868887298295,1.9390907626626357
"Cc1nc2c(s1)[C@H]([NH2+]C[C@H](O)C1CCOCC1)CCC2
",1.17982,0.8881005378679999,4.513367240918397
"Cc1nccn1-c1cncc(NCCc2ccc(S(C)(=O)=O)cc2)n1
",2.02882,0.729416656902,2.4614640205753435
"O=C(CBr)c1cccnn1
",1.0542,0.537327682107,2.7254567293128757
"C[C@H](NC(=O)CSc1nc2ccccc2o1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
",5.1887,0.365172103335,2.5145166527801788
"Cc1cc(=O)n2c3c(cc(S(=O)(=O)NC[C@@H]4CCCO4)cc13)CC2
",1.32332,0.91413092159,3.053708499343766
"CC(C)CNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2
",2.3325,0.8232753092470001,2.2771756705657817
"CC(C)n1cnnc1CN(C)C(=O)CCc1cccnc1
",1.8452,0.8184163642810001,2.487520804265285
"Cc1ccc(NC(=O)CCNC(=O)Nc2ccc(Br)cc2)c(Cl)c1
",4.56122,0.6462217245849999,1.8105958349888704
"CSc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cnccn2)cc1
",0.7190000000000001,0.6686858102100001,4.078373989142117
"CCOCCCC(=O)Nc1nc2ccc(F)cn2n1
",1.6236,0.813619470874,2.461036123011697
"NC(=O)c1cc(Cl)ccc1N1CCO[C@@H](CC(=O)[O-])C1
",-0.2159,0.8565303087039999,3.1457363488282777
"O=C(Nc1cc(F)ccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
",4.0451,0.7906393810690001,1.982766577222636
"Nc1nnc(SCCC(=O)Nc2c(Cl)cccc2Cl)s1
",3.548,0.7879659773569999,2.291285300885944
"COc1cccc2cc(C(=O)Nc3cc(Cl)ccc3Cl)oc12
",5.0005,0.701607795504,1.9317352678567303
"COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NCC(=O)N1CCCCC1)NC2=O
",2.0786,0.74899515861,5.060014583379015
"CCOC(=O)NC(=O)C[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C
",-2.6977,0.60099726043,5.103991760138325
"Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1C
",4.2655,0.799671043613,2.149984062881286
"Cc1nc(CSc2ccc(F)cc2F)no1
",2.9485200000000003,0.768383437938,2.3258069368867917
"COc1cc(OC)c2cc(CCCNC(=O)C3C[C@H](C)O[C@H](C)C3)[nH]c2c1
",3.4375,0.713236035822,3.4940329133933385
"O=[N+]([O-])c1ccc(Oc2ccc(Nc3ccccc3)cc2)nc1
",4.5257,0.5291501377319999,1.8838525169462803
"CCN(C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O)c1ccccc1
",2.6364,0.787119109338,2.8490962851179784
"COC[C@](C)(O)CNC(=O)[C@H](C)Oc1ccc(F)cc1Br
",1.8691,0.780328774965,3.0849779950989547
"Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CCC(=O)NC3)s2)cc1
",2.50702,0.904078039519,2.7707337529841016
"CCCC[C@@H](NC(N)=O)C(=O)N[C@@H]1CCCc2c1cnn2C
",1.1408,0.743452571453,3.180972458929744
"CCCCOCC(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]1
",4.6385,0.578409579769,2.108662774638182
"COc1cc(NC(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc(OC)c1
",3.73562,0.724613432104,2.414102544662663
"COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)C[NH+]1C
",2.155,0.35228648337,4.844566603710773
"C[C@H]1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)C1
",2.8724,0.817937472907,2.4925143070960023
"O=C1NC(=S)N[C@@H]2N=CN[C@@H]12
",-1.6831,0.402935255259,4.704787086008325
"O=C(Cc1cccs1)N/N=C\c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
",3.3888,0.286716567746,2.32776066812756
"COc1ccccc1N1CCN(c2nnc(SC)s2)CC1
",2.5952,0.803974236859,2.136508185375422
"O=C(NCc1cc(F)cc(F)c1)[C@@H]1CCC[NH+](C2CCN(C(=O)C3CC3)CC2)C1
",1.2769,0.783091657761,4.045879529369463
"C#CCOc1cccc(COC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1
",1.4069999999999998,0.342788750598,3.3060152799483333
"O=C(Cl)c1nc2ccccc2[nH]1
",1.9419,0.68603163202,2.27393115416802
"CCOc1ccc(NC(=O)Nc2ccc(C)s2)cc1
",4.09922,0.849827764144,1.9597309948065702
"CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1cc(OC)c(OC)cc1F
",2.8112,0.800505938311,2.8970556688046454
"C=C(CC)C[C@H](O)C(C)(C)[NH+](C)C
",0.6267,0.615890900214,4.737718301697415
"C[C@H](C[NH2+]C(C)(C)C)[C@@H](C)N(C)Cc1ccsc1
",2.5664,0.8393626494449999,4.268490047911446
"Cc1n[nH]c(C)c1C[NH2+]C[C@H]1CCCO[C@H]1c1ccccc1
",2.2578400000000003,0.891650142806,3.9642852387216743
"CC[C@@H](C(=O)[O-])N(C)C(=O)N(C)CC(C)(C)O
",-0.7306,0.722708406452,3.8896542681445303
"Cc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccco2)cc1Br
",2.69942,0.411576853913,2.4117214377443243
"CCCCCOc1nc(C(F)(F)F)ccc1C(N)=S
",3.3036,0.634053351114,2.384905052121802
"CCc1ccc(CCC(=O)N2CCCC[C@@H]2C)cc1
",3.5826,0.789053705203,2.2263212452131067
"Cn1cc(C(=O)NCCC[NH+]2CCCCC2)c(C(C)(C)C)n1
",0.9063,0.806492420083,3.784900910780704
"O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cc(Cl)ccc1[N+](=O)[O-]
",4.313,0.473679046134,2.189000686726093
"COC(=O)c1ccc(S(=O)(=O)N(C)[C@H](C)c2ccco2)cc1
",2.4479,0.7896478606559999,2.5498825819522697
"CC(C)CCn1cc(C(=O)NCc2ccc([S@@](C)=O)cc2)nn1
",1.9916,0.844296930619,2.8899139977393467
"COc1ccc(CNc2ncnc(Nc3ccccc3C)c2N)cc1
",3.73152,0.6181047564050001,1.9900320054074123
"CCn1cc[nH+]c1CN1CCN(Cc2ccccc2C)[C@H](CCO)C1
",1.6993200000000002,0.838891286805,3.7062946917113857
"Cc1cc(C(=O)NC2CCC(NS(C)(=O)=O)CC2)c(F)cc1F
",1.86342,0.879460883506,2.2653757531227168
"C[C@H]1CCCN(C(=O)NCC(N)=[NH2+])C1
",-1.4558,0.397085657791,3.433304709243074
"CCC[C@H](C)NC(=O)[C@H](C)Nc1ccc(Cl)cc1
",3.4452,0.8122836794130001,2.5283729560747137
"COc1ccc(NC(=O)N2CCN(c3cc(OC)nc(OC)n3)CC2)cc1
",1.8565,0.861112020236,2.176674613186673
"Cc1cc(CCC(=O)N(C)C)nc([C@H]2CCC[NH+](C(C)C)C2)n1
",0.97652,0.8926198900740001,4.3659823893988605
"CC(C)C(=O)Nc1c(C(=O)Nc2ccccc2F)oc2cccnc12
",3.8137,0.7323318581630001,2.234770137275543
"Cn1nnnc1Sc1csc(C(=O)[O-])c1
",-0.2137,0.763246553308,3.4850518001225987
"O=c1cc(CO)occ1OC[C@H]1CCCO1
",0.6899,0.8319689491850001,2.984646863993444
"CCC(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2c2ccc(C(C)C)cc2)CC1
",3.3844,0.8250572348749999,2.8524033031511187
"Cc1ccccc1CN1CCN(C(=O)[C@H]2C[C@H]2C)CC1
",2.29522,0.8441376817370001,2.576518301926356
"C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2)C1
",3.7831,0.535415948733,3.2790134224710985
"CN(CCO)c1cc(CCl)nc(Cl)n1
",1.2973,0.6390451738390001,2.8273846342751336
"Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc12
",3.84302,0.664395780301,3.112118751773748
"O=C(Nc1nc[nH]n1)c1sc2cc(Cl)ccc2c1Cl
",3.5785,0.74080799633,2.875769456345031
"O=c1n(CCN2CCC[C@@H]([NH+]3CCCC3)C2)nc2ccccn12
",-0.3609,0.868372560881,4.170812527151111
"CCn1c(C)cc(CNc2cccc(C(C)C)c2)c1C
",4.86034,0.784960501575,2.1460629282585693
"O=C(c1ccccc1)[C@@H]1C[NH+]2CCN1CC2
",-0.5479999999999999,0.699801588835,4.81721027211521
"CCc1nnc(NC(=O)c2cccnc2SC)s1
",2.4697,0.8707527853479999,2.2663004938652183
"C[C@H](Oc1ccccc1C#N)C(=O)OC[C@H]1CCCCO1
",2.43788,0.778505449746,2.9191307423517032
"C[C@@H]1CCC[C@H](NC(=O)c2ccc(C(=O)N(C)C)cc2)[C@@H]1C
",2.9429,0.924464940324,2.8255571913331683
"CNc1nc[nH]c(=S)c1N
",0.7630899999999999,0.533901209911,3.3303462897524363
"CCCc1sc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1CC
",3.1625,0.7778285484440001,3.1737411202828145
"C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CC[C@@H](C)[C@@H](O)C1
",1.50128,0.720218121539,4.641997176246294
"Cc1cc(N(C)C)ccc1NC(=O)N[C@H](C)COc1ccc(F)cc1F
",3.92822,0.7902298174660001,2.5792068832432573
"C[NH+](CC(=O)NCc1ccco1)C[C@H]1CCOC1
",-0.5529999999999999,0.743949524224,4.167417340810856
"COCCc1nc(-c2nc3c([nH]2)C[C@@H](c2ccc(F)cc2)CNC3=O)no1
",1.8574,0.713712112585,3.3458485593846
"COc1cnc(SCC(=O)[O-])[nH]c1=O
",-1.3795,0.519225421462,3.193345767878373
"CCOC(=O)C[NH+]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
",-0.1113,0.474127655129,3.6423905247371615
"C[C@]1(C(=O)OCC(=O)c2ccc(Br)s2)CC1(Cl)Cl
",3.8204,0.4445244485600001,3.1309613774350047
"COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c2ccccc12
",3.5808,0.406951234013,2.727653165980968
"O=C(C[C@@H](O)c1cccc(F)c1)NCCSc1ccccc1F
",3.2968,0.591592095166,2.5966575184494047
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)c1cccc(C2OCCO2)c1
",1.2496,0.811374161204,3.5233182695303302
"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1nc[nH]n1
",-0.4693,0.753078264833,3.866430217671708
"CCN(Cc1ccc(Cl)s1)C(=O)C[C@H]1OC(=O)c2ccccc21
",4.0518,0.7369525672499999,2.900821305431654
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCCO
",1.33974,0.761485994352,2.040461074308345
"Cc1ccc(Sc2ccc(=O)n(-c3ccc(C(=O)[O-])cc3)n2)cc1
",2.05562,0.7316004931260001,2.5445968311393408
"COc1ccc(-c2nc(CNc3cc(C#N)ccc3Cl)no2)cc1
",3.88238,0.73369908427,2.2096381551605866
"Cc1cnn(-c2ccc([C@H](C)NC(=O)Cc3cccnc3)cc2F)c1
",3.13472,0.766992497269,2.7211716418739
"O=C(NCCc1ccsc1)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",1.2886,0.8134084832870001,3.389463819274779
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NNC(=O)CCC2CCCCC2)C1
",0.7429,0.572607315846,3.955809439272064
"C[C@@H]1c2ccccc2CCN1C(=O)c1cnc(Oc2ccccc2)cn1
",4.0284,0.693253636609,2.673353005727149
"CC[C@@H](C)N(CC)C(=O)N[C@H]1CCCCC[C@@H]1C(=O)[O-]
",1.5152,0.784822196453,3.718945014153233
"CC(C)CC[NH+](C)[C@@H](C)C(=O)Nc1ccc(CC#N)cc1
",1.64048,0.807954967035,3.864952402270731
"CCc1nn(C)cc1CNC[C@@H](C)c1cccc(C)c1
",3.1842200000000003,0.861496343443,2.8508128223547526
"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NC[C@H]1CCS(=O)(=O)C1
",1.76784,0.643546100624,2.9783914791289234
"Cc1cc(=O)n2nc(NCCCN3C[C@H](C)O[C@H](C)C3)sc2n1
",1.3706200000000002,0.8400265343100001,3.3659632854259103
"CCc1nc(CN2CCN(C(=O)Nc3cnccc3C)CC2)cs1
",2.75862,0.920399103967,2.3206000280702863
"CCC(CC)(C(=O)Nc1cc(C(=O)NC2CC2)ccc1C)c1ccccc1
",4.58372,0.721846507606,2.2791333464534063
"COc1ccccc1C[C@H](C)[NH+](C)C[C@@H](C)CS
",1.7068,0.7240758827860001,4.264920782901275
"Cc1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
",2.10802,0.779559607406,2.0916412512168243
"COCCNC(=O)C(=O)Nc1cc(C)cc(C)c1
",1.00454,0.627365471736,1.8955714699479584
"Cn1ccc([C@@H](O)c2cscc2Br)n1
",2.3258,0.91270205113,3.6784002246588337
"O=C(Cn1cccc1C(=O)[O-])NCC1CCCC1
",0.158,0.828116873266,2.6620344305168007
"CN(CCOCCS)c1ccccc1
",2.0692,0.573567206088,2.2241044318459835
"Cc1nc2ccccc2n1CCCNC(=O)NC[C@H](O)C1CCOCC1
",1.82152,0.661881496511,2.858831637306096
"Brc1cccc(OCCSc2nc3ccccc3[nH]2)c1
",4.4965,0.520814621693,2.0346753781815288
"Cc1ccc(OC[C@H]2CC[NH2+]C2)c(C(C)(C)C)c1
",2.25462,0.8740460497779999,3.751898804603581
"C=CCOc1c(C[NH+](C)C2CCN(S(C)(=O)=O)CC2)c(C)nn1C
",-0.26798,0.705900172149,4.258017295027718
"Cc1cccc2[nH+]c(CNC(=O)N3CC[C@@H](C)[C@@H](O)C3)cn12
",0.97412,0.880247091724,4.334101422034331
"CC[C@H]1CC[C@@](C(=O)[O-])(C2CCCC2)C1
",2.123,0.716709492249,3.7729460648992728
"Cc1ccc(-n2c3c(cc(C(=O)Nc4ccccc4C(N)=O)c2=O)C(=O)CCC3)cc1
",3.01612,0.674836063877,2.2919668335758736
"Cc1ncc([C@@H](C)N[C@H]2CC(=O)N(CCOc3ccccc3)C2)s1
",2.78202,0.833329552751,3.208653537949684
"Cc1n[nH]c2ncc(NC(=O)c3cc(F)ccc3NC(=O)[C@@H]3C[C@@H]3C)cc12
",3.25222,0.648256377951,3.1769898529883243
"Cc1cc(NS(=O)(=O)CC(=O)[O-])ccn1
",-1.11838,0.741997009207,2.9182527341885334
"CCC[NH2+][C@H](Cc1ccc(F)c(F)c1)c1ccncc1
",2.617,0.861264273058,3.6224634007237526
"C[C@H]1CCC[C@H](OC(=O)CCn2cnc3ccccc3c2=O)C1
",2.9085,0.807295200469,2.893526545243017
"CC[NH+](CC(=O)Nc1cc(C)nn1C)C[C@H]1CCCO1
",-0.24918,0.7814869767129999,4.287017752475805
"C[NH+]1CCC[C@@H](NC(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)C1
",2.0797,0.767196197588,3.9992951007347255
"Cc1cccc2sc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)nc12
",2.26372,0.822095924881,2.8420225345207517
"CO[C@H](c1ccc(Cl)cc1)[C@H](C)[NH2+][C@H]1CCO[C@H]1C
",2.1568,0.902286990013,4.435547033708207
"O=C([O-])C1(Cc2cccc(F)c2)CCC(F)(F)CC1
",2.3138,0.847286940705,3.0177569316901973
"O=C(NCC1(N2CCOCC2)CCCCC1)N(Cc1cccs1)C1CC1
",3.4572,0.8080717611730001,2.707431311326008
"CNS(=O)(=O)c1cccc([C@H](C)NCc2cc(C#N)ccc2F)c1
",2.45628,0.8404587308399999,2.6749561546296565
"Cc1cscc1C(=O)N1CC[C@H](Cl)C1
",2.50982,0.677179777277,3.242232177321556
"CC(=O)N1CCN(c2ccccc2Cl)C(=O)[C@@H]1C
",1.9236,0.783843331805,2.5861122174764226
"COc1cc(C(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)ccc1OCC(N)=O
",2.894,0.807346787069,2.8941089732466825
"Cc1ccccc1NC(=O)c1ccc(N(C)C)cc1
",3.31332,0.894857447979,1.478731962392441
"O=C(Cc1csc(N2CCCC2=O)n1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",0.338,0.847640113705,4.794041600730537
"CN1CCN(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)C1=O
",2.4511,0.830060477595,2.2619212633584493
"C[C@@H]1CC(C(=O)Nc2cccc(COCc3ccco3)c2)C[C@@H](C)O1
",4.1385,0.8234207064489999,3.081849896557713
"CCOC(=O)C1(C)CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1
",3.3461,0.759519950312,3.2125422870588682
"CCc1ccc([C@@H](C)[NH2+]Cc2ccc(C(=O)N3CCCCC3)cc2)cc1
",3.6997,0.822909202002,3.0652722526907117
"C#CCN1CCN(CC(=O)N[C@H](C(C)=O)C(C)C)CC1
",-0.033,0.714107196472,2.7846778406697705
"C=CCCC(=O)Nc1cc(C)c(F)cc1C(N)=O
",2.1377200000000003,0.788520667834,2.177792349068838
"CC1(C)Cc2cccc(OCC(=O)NCC3(O)CCCC3)c2O1
",2.2002,0.875462186668,2.523114210843657
"Cc1ccc(NC(=O)[C@H](OC(=O)c2cccnc2Cl)c2ccccc2)c([N+](=O)[O-])c1
",4.48842,0.257640925262,2.6428831476135937
"COc1ccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)cc1
",4.3431,0.761512114182,2.0639723154843743
"CN[C@H](c1ccc(C)nc1)[C@@]1([NH+](C)C)CCC[C@H](C)C1
",1.74392,0.883755615399,4.605804454712672
"CC(=O)C1=C(C)C(C(=O)NC[C@H]2C(=O)N=C(C)C=C2C)=N[C@H]1C
",1.4148,0.8594183126039999,4.2860251924974015
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",4.62622,0.6424525574100001,2.2957363404305
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",1.30024,0.863349968563,4.089551549651123
"C[C@@H](C1CC1)n1cc(C#N)c([O-])nc1=O
",0.15958,0.704297041641,4.028575805107892
"CCCNC(=O)C(=O)NC[C@]1(O)CCc2ccccc21
",0.4628,0.713711003896,2.8796152948822265
"Cc1nc(Sc2c(F)c(F)nc(F)c2F)nc(C)c1C
",3.50446,0.472432378889,2.9630467097600874
"C[C@@H](NC1CC[NH+](Cc2ccccn2)CC1)[C@H]1COc2ccccc21
",1.7832,0.8791900594230001,4.324285863293682
"C[C@H]1Cc2ccccc2N1C(=O)NCc1ccco1
",2.9404,0.889347323199,2.5544037626956246
"Cc1oc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1S(=O)(=O)N(C)C
",2.46802,0.837094601791,2.712946280340148
"CCOC[C@@H]1CCCN(C(=O)Nc2nccs2)C1
",2.4235,0.912966697223,2.7730365442485514
"NC(=O)c1cc(OC2CC[NH+](CC(=O)N3CCCCCCC3)CC2)ccn1
",0.3993,0.796421886816,3.405192825743347
"CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccncc1
",4.3803,0.569319638269,2.1098030847151445
"NC(=O)[C@@H](Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1)c1ccccc1
",2.6256,0.60081784745,2.785988527544536
"Cc1oc(-c2ccccc2Cl)cc1C(=O)NCc1cc(=O)[nH]cn1
",2.92172,0.75536908721,2.5115554284244066
"CCOc1ccc(NC(=O)/C(C#N)=C/c2c(OC)ccc3ccccc23)cc1
",4.7927800000000005,0.476698071628,2.0842871600472783
"N#C/C(=C\c1cccs1)C(=O)Nc1ccc(Cl)c(Cl)c1
",4.60058,0.633462207773,2.2120754107760536
"CSc1ccccc1C(=O)NCCO
",1.1306,0.743426147446,1.8416344318459856
"Cc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)n(-c2nc(C)c(C)c(=O)[nH]2)n1
",4.04156,0.468070794953,2.5418511760392164
"CC[C@H](NC(=O)N(Cc1ccccc1)[C@H](C)C1CC1)C(=O)N1CCOCC1
",2.6341,0.796561780678,3.035717132340551
"CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCCCCCC1
",1.1568,0.757880283002,4.760334588505548
"CC[C@@H]1CCC/C1=N\NC(=O)c1cccc(Cl)c1
",3.6359,0.810678711059,2.756631619083219
"O=C(Nc1cccc(CN2CCOCC2)c1)c1n[n-]c([N+](=O)[O-])c1Cl
",1.6849,0.639232787715,3.0564059490693847
"O=C(NCCCn1ccnc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]
",-0.4224,0.5900675088699999,4.708026132970804
"O=C1C[C@H](c2cccc(O)c2)[C@@H]2C(=O)N=C(SCc3ccc(F)cc3)N=C2N1
",2.9791,0.824816743239,3.729571974274503
"C[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)N1CC[NH+](C)CC1
",-0.9071,0.821654248016,4.287225314271125
"C[C@@H]([C@@H](C)O)[NH+]1CCOC[C@@H]1C(=O)[O-]
",-3.2107,0.52209506423,5.870207452402718
"C[C@H]1CCC[C@@H]([NH2+][C@@H]2CCC[C@@H](C)C2)C1
",2.7072,0.718222492516,4.7981971319632715
"C[C@H](SCc1ccco1)C(=O)NC(=O)NCCc1cccs1
",3.0313,0.8049067559890001,2.81216269184238
"CSc1cccc(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
",4.0597,0.6949701782109999,2.2366485062011243
"COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c1
",2.80382,0.493667842531,2.4519318184737067
"O=C(Cc1ccccc1)C1=CN=C(C(=O)NCc2ccco2)C1
",2.4362,0.890420212722,2.6100109555226267
"O=C(Cc1cccc(Br)c1)Nc1ccc([N+](=O)[O-])c(Cl)c1
",4.1919,0.622968138652,1.915168023615195
"CC(=O)N1CCC(NC(=O)CCc2ccc3c(c2)OCCO3)CC1
",1.5175,0.916241604551,2.1155264494749684
"C[C@H]1C[C@@H]1NC(=O)NCc1cccc(Cn2ccnc2)c1
",2.139,0.886654171812,2.9185815115824716
"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2cccc(C(=O)NC)c2)C1
",0.433,0.8162248952689999,3.4886606323547307
"O=C1COc2ccccc2N1CCC(=O)N1CCC[C@H]1Cc1ccccc1
",3.0358,0.8102643413420001,2.6065244563211567
"COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1
",3.50024,0.692839027969,2.577227891424
"C[C@@H]1CCCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1
",3.4355,0.484645726784,2.438048761052956
"C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N(C)C(C)C)C2=O
",2.5554,0.7226871913070001,3.2709119067541166
"O=C(Nc1ccccc1F)C(=Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccccc1F
",5.8106,0.210008660215,2.5841272942354028
"CC(C)c1nnnn1CC(=O)Nc1ccc(COc2ccccc2)cc1
",3.0142,0.699914124912,1.987793181771352
"O=C1C[C@@H](C(=O)N(CC(F)F)C2CC2)CN1c1ccc2c(c1)OCCO2
",2.0668,0.804094092695,3.0848185456306494
"C=CCn1c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2sc3c(c2c1=O)CCCC3
",2.1566,0.587495956407,3.605455002574963
"Cc1nc(-c2cccc(NC(=O)C(=O)N[C@@H]3C[C@@H]3C3CCCCC3)c2)n[nH]1
",2.80362,0.7189797000300001,3.2751553914498617
"O=c1sc2c(n1Cc1nnc(-c3ccccc3F)o1)CCCC2
",3.026,0.731934348511,2.593226110516888
"CN(C)c1cnn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)c1
",0.7579,0.821683341732,3.5697417555759268
"CC(C)COc1ccccc1NC(=O)C(=O)N[C@@H](C)c1cnn(C)c1
",2.2708,0.788982898678,2.6913141733167367
"O=C(COc1ccc(F)cc1)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
",3.2748,0.452815050958,2.148583118932782
"c1cnc(N[C@@H]2CC[NH2+]C2)nc1
",-0.7758,0.632067410091,4.329806170788734
"Cc1cc(S(=O)(=O)Nc2ccc(F)cc2C(=O)[O-])c(C)s1
",1.6683400000000002,0.932358783778,2.6751048841684337
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N[C@H]1CC=CCC1
",2.43004,0.8177189075910001,3.5627799696530484
"O=C(Nc1ccc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)[O-])c1)c1ccc(F)cc1
",2.6016,0.612022224338,2.5359618309955003
"O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cncnc1)c1ccc(F)cc1
",0.6234,0.7855916498309999,3.596956938740866
"COc1cccc2cc(C(=O)NCC[C@H](O)c3cccs3)oc12
",3.3564,0.712763819671,2.7570827040330506
"Cc1cccc(C[NH+](CCCc2nnc(C)o2)C2CC2)c1
",1.86654,0.8501988970759999,3.956254383659219
"COc1ccc([C@@H]2CCCCCN2C(=O)CSc2nnnn2C2CCCC2)cc1
",4.0328,0.639434814622,2.764172698322936
"CNC(=O)C1CCN(C(=O)c2ccccc2COC)CC1
",1.4312,0.921728311439,1.9407784313839291
"CCC(CC)n1cc(C[NH2+]C(C)(C)C)c(C)n1
",2.41452,0.839753174155,3.7288358126097862
"C[C@@H](c1ccccc1F)N(C)C(=O)c1ccc(Br)cc1
",4.4214,0.777603422536,2.2867738313457617
"COc1ccc(CN2CCC[C@H]2c2nc(C)ncc2-c2onc(C)c2C)c(OC)c1
",4.41116,0.572390677662,3.1894212665534774
"C=C(Br)Cn1c[nH+]c(C)c1C
",1.82764,0.722760386726,4.6999886652096965
"N#CC1([C@@H](O)c2cccs2)CCCCCC1
",3.645680000000001,0.774228390777,3.424141847271035
"Cc1ccc(NC(=O)CS[C@@H](C)C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1
",1.33322,0.824339054869,4.950298946154035
"CCc1cc(N2CCO[C@H](c3ccc4cc(OC)ccc4c3)C2)nc(C)[nH+]1
",3.50622,0.694736568418,3.6184207487337114
"COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(C)cc1)CC2
",3.61032,0.779858893748,2.077709090997878
"Cc1cc2c(SCCC(=O)NCc3ccc(F)cc3)ncnc2s1
",3.93742,0.515664260262,2.294438824056908
"O=C1CC(c2ccccc2Cl)C1
",2.7865,0.645826744224,1.902015687281965
"CC(=O)N/N=C\c1ccc(C(=O)[O-])cc1
",-0.4799,0.5549812313600001,2.5677289912241794
"C[NH2+][C@H](c1ccc(C)nc1)[C@H]1CN(C(C)C)CCO1
",0.73352,0.886601573243,4.093704207679173
"COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1
",4.6366,0.49320026143,2.1498547189845656
"CC(C)CC(=O)N1CCN([C@H](C)C(=O)Nc2ccccc2F)CC1
",2.343,0.8995202556730001,2.3399148958883984
"CS(=O)(=O)Cc1ccc(C(=O)Nc2nc[nH]n2)cc1
",0.6016,0.8689596461810001,2.6366753586188576
"CCCc1ccc(C(=O)N(Cc2ccsc2)Cc2ccccn2)cc1
",4.9382,0.5788829194489999,2.109716146608676
"Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1
",3.5073199999999995,0.7490224279909999,2.065889156003294
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C(C)C)C(=O)C(C#N)=C2C)cc1Cl
",5.201980000000002,0.35128234126100005,2.6690455457393667
"Cc1cc2c(=O)n(Cc3cc([N+](=O)[O-])cc4c3OCOC4)cnc2s1
",2.58942,0.52532000478,2.806814399773609
"CCc1cc(-c2n[nH]c(C)c2Oc2ccc(F)cc2)c(O)cc1O
",4.29012,0.639984998543,2.5778298189153923
"Cc1ccc(C(=O)NNC(=O)[C@H](c2cccc(Cl)c2)C(C)C)o1
",3.44222,0.8235735558230001,2.715809876860225
"[N-]=[N+]=Nc1ccc(C(=O)ON2C(=O)CCC2=O)c(O)c1
",1.5548,0.390269385961,2.9330556555312985
"CC/C=C/COC(=O)c1ccc2nncn2c1
",1.8523,0.598815993147,2.7256009617463643
"CCc1noc2cc(-c3ccccc3)n(C)c(=O)c12
",2.7559,0.702280336818,2.388807917883492
"C[C@H](O)[C@@H](C)[NH+](CCO)CCO
",-2.3748,0.388973724457,5.349581909133822
"O=C(NC[C@H](O)c1ccoc1)c1cccc(C(F)(F)F)c1
",2.7618,0.907137473763,2.6849435083276556
"C[C@H]1CO[C@H](C)CN1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
",2.2438,0.487130008191,3.168121591158068
"Cc1ccccc1[S@@](=O)Cc1nc2c(N)cccc2o1
",3.02622,0.7431303259569999,3.17312655861849
"CC(C)NC(=O)C[C@@H](C)NC(=O)NCCC1=CCCCC1
",2.4793,0.630960586433,2.8419159221207586
"CN(C)[C@H](CNc1ncnc2ccc(F)cc12)c1cccs1
",3.5452,0.762938164542,2.7778418127214994
"O=S(=O)(/C=C/c1ccc(Br)cc1)NCc1ccco1
",3.1324,0.89610589634,2.288120738396312
"O=C(CCc1ccsc1)NC[C@@](O)(c1ccccc1)C1CC1
",3.0947,0.8144086364309999,2.854030823710513
"C[C@@H](NC(=O)c1cc(Br)ccc1I)c1ccccc1
",4.5447,0.681161594343,2.2681871378110743
"Cc1ccccc1OCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",3.15742,0.90565337716,2.7162381533342987
"Cc1cc(C)cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
",3.66144,0.71909243176,2.3510987202328923
"CCOC[C@H](O)C[NH+]1CCC[C@H](Cc2[nH+]ccn2C)C1
",-0.926,0.712809724079,5.861129224679548
"CCOc1ncccc1C(=O)N1CCC(c2nc3ccccc3s2)CC1
",4.1098,0.6700153548059999,2.2109592465486814
"C=CC[n+]1c(N)c(C(=O)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21
",2.14182,0.306029306952,2.8004184671273333
"CCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3
",3.5539,0.465647402682,2.8292024513662617
"CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(CSc2nc3ccccc3s2)cc1
",3.9392,0.6243408508899999,2.7596986497700566
"[S-]c1nnc(-c2cccnc2)n1Cc1ccccn1
",1.6892,0.681981756675,2.7913964709970447
"Cc1cccc(C(C)(C)CNC(=O)C(=O)Nc2cccnc2C)c1
",2.7309400000000004,0.844947935531,2.284778258535473
"CCC1CCC(O)([C@H](C)CC)CC1
",3.3638,0.699227845628,3.302503260488625
"O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N(Cc1cccnc1)c1nc2ccccc2s1
",4.1393,0.395013937055,2.9412950862681484
"CCOC(=O)c1sc(C)c2c1N[C@](C)(c1ccccc1)NC2=O
",3.26142,0.8338950633319999,3.2515885169701164
"COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4Cl)ncn3n2)cc1
",2.5364,0.51346322279,2.325087449553932
"CC(C)n1cncc1C[NH2+][C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",-0.308,0.8304089665909999,5.784126220017985
"Cc1cn2c([nH+]1)[C@@H](CNCc1cnc(N(C)C)s1)CCC2
",1.80032,0.922598999759,4.252557460582297
"C[C@@H](CNC(=O)N1CCC(NS(C)(=O)=O)CC1)[NH+]1CCC[C@@H](C)C1
",-0.5871,0.63765119279,4.4773284563182445
"N#Cc1cccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1
",4.1867800000000015,0.581957056116,2.2458503931840195
"CC[NH2+][C@@H](CC)C(C)(C)[NH+]1CCCCC1
",0.1957,0.668566064459,5.623464707546916
"O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
",2.7739,0.618839317213,2.612367747799155
"C[C@H](C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1)n1cncn1
",2.7881,0.852593398707,3.184859312475784
"O=C(C1CC1)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2cccc(F)c2)=NO1
",4.4109,0.705939027528,2.8111666950950434
"Cc1ccc(CNC(=O)N2CCCC[C@@H]2C)cc1F
",3.21812,0.860219033221,2.379173204574501
"CN[C@H]1c2c(F)ccc(F)c2S(=O)(=O)[C@H](C)[C@H]1C
",2.0372,0.8568527991600001,4.1119351521186855
"O=C(Cn1cccn1)NC[C@H]1CCOC1
",0.0358,0.782510925336,2.779933742170828
"COc1cccc(CNc2cncc(-n3ccnc3C)n2)c1OC
",2.60002,0.748703788133,2.4728515330870082
"NC(=O)[C@H]1CCC[C@@H]1NC(=O)NCC1(c2ccc(F)cc2)CC1
",1.8105,0.7785114418410001,3.1295896352779806
"Cc1ccc2c(c1)[C@@H](NC(=O)NCc1ccnc(OC3CCC3)c1)CO2
",3.25422,0.851348702629,2.9153940988445566
"CC(C)Cn1c(C[NH+]2C[C@@H]3CCC[C@H]2C3)cnc1S(=O)(=O)Cc1ccccc1
",2.4703,0.773527155134,5.099616000728607
"NC(=O)c1ccc(N[C@@H]2CCOC3(CCC3)C2)cc1
",2.2991,0.877572496496,3.215701239209388
"CCC(CC)(CO)NC(=O)Nc1ccc(Br)c(OC)c1
",3.1303,0.732017007343,2.3942004107760533
"O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCC[C@H]1c1nc2ccccc2s1
",4.9375,0.669462274795,2.9706369299113984
"Cn1c(=O)n(C)c2cc([C@@H]([NH3+])[C@@]3(C)CCCO3)c(Br)cc21
",1.4916,0.895953166874,4.22932244275656
"CC1=NN(c2ccccc2)C(=O)/C1=C(\C)Nc1ccccc1
",3.7952,0.847848346974,2.0413761044395042
"CCc1ccc(N2C[C@H](C(=O)NC[C@@H](c3cccs3)N(C)C)CC2=O)cc1
",3.0825,0.787178904357,2.9627333266725326
"CCOC(=O)c1cc(CC)sc1NC(=O)c1ccco1
",3.3325,0.8428592113600001,2.1773957404463817
"Cc1cncc(NC(=O)C(=O)NCCC2=CCCCC2)c1
",2.33522,0.660076786193,2.4043243896629374
"Cc1nc([C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)cc(=O)[nH]1
",2.29342,0.742848246315,3.0823367250650726
"CS(=O)(=O)c1ccc(F)c(NC(=O)CCNC(=O)c2cccs2)c1
",2.0493,0.764930956635,2.0324719648291776
"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1[N+](=O)[O-]
",2.4609,0.5052261198870001,1.9644072033406024
"O=C(Nc1ccc(NCc2cccc(Cl)c2)cc1)[C@@H]1CCCO1
",4.0696,0.836483994869,2.3240302147313106
"COc1ccc(Oc2cc(CN[C@@H](C)c3cccnc3)ccn2)cc1
",4.1283,0.6766410499009999,2.51024914376618
"COc1ccc2c(c1)[C@H]([NH2+][C@@H]1CCN(C(C)=O)C1)CCCO2
",1.0931,0.921466106295,3.9701703692161803
"CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Cc1c(Cl)cccc1Cl
",5.6765,0.485983732011,2.3623554736567454
"CCOc1cccc(NC(=O)c2ccc(-c3cscn3)cc2)n1
",3.8561,0.748937270223,2.2267204847993205
"Cc1occc1C(=O)Nc1nc(CC(=O)OCC2CCCCC2)cs1
",3.96282,0.7595798348199999,2.3893166207920267
"COc1ccccc1NC(=O)C1=CN(C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)N=C12
",2.435,0.826410003642,3.1436898638385458
"COc1cccc(C[NH+]2CCC[C@H]2CN2CCOCC2)c1OC(C)C
",1.3619,0.815047258755,4.117326819634637
"CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](C(C)C)[NH+](C)C)C1
",-1.3043,0.6764461359199999,4.450563272340554
"CC(C)[C@@H](CS)CN1CC[NH+](CC2CC2)CC1
",0.7989,0.679435712342,4.794588310697723
"CC(=O)N[C@H](C)C(=O)N1CCC[C@H](c2cc(C)[nH]n2)C1
",0.94872,0.876405347365,3.263610399828452
"CCCNc1ncc(C[NH+](C)Cc2csc(C)n2)s1
",1.94482,0.825296767615,4.125790475982337
"Cc1[nH]ncc1CCCNC(=O)c1cnc([C@H]2CCCO2)s1
",2.38872,0.801352168854,3.211797822336885
"Cc1noc(C)c1CSc1nnc(Cc2cccc(F)c2)o1
",3.69664,0.6496853320880001,2.3969739066373066
"COc1ccc(-c2cnn(CC(=O)Nc3ccccc3OC)c(=O)n2)cc1
",1.9612,0.7204725769570001,2.0580148729269325
"COc1cc(OC)nc(-n2nc(C)cc2C(=O)Nc2cccc(C(F)(F)F)c2)n1
",3.25902,0.6868202447480001,2.5005074215212257
"CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1scnc1C1CC1
",3.3226,0.8198557548600001,3.1469579484879717
"CC(=O)c1ccc(OCC(=O)c2cnc(N3CCCCC3)s2)cc1
",3.5977,0.730717708434,2.2038087237224584
"CCCNC(=O)NCc1cc[nH+]c(N2CCN(c3ccc(F)cc3)CC2)c1
",2.1756,0.819657187137,2.931063239944532
"COC(=O)c1ccccc1Nc1cc(N)nc(-c2ccccc2F)n1
",3.3951,0.694742281795,2.1514447356349304
"Cc1cc(C)cc(C(=O)N[C@@H](CCc2ccccc2)c2ccc3c(c2)OCCCO3)c1
",5.56864,0.557777850045,2.6325975437525244
"COc1ccc(C[C@@]2(c3cccc(C)c3)NC(N)=NC2=O)cc1OC
",1.89472,0.8741316805060001,3.0914910103927036
"C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)[NH+]1CCC(O)CC1
",0.4186,0.719618355128,4.089371780318014
"CCc1c(C)sc(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)c1C#N
",3.2189,0.814442272279,3.165735577999012
"CC[C@H](C)NC(=O)N[C@@H]1CCCC[C@@H]1CO
",1.6352,0.690508935568,3.127329092711525
"CC(C)(C)c1ccc(C(=O)NNc2cc(C#N)cc(Cl)n2)cc1[N+](=O)[O-]
",3.5692800000000005,0.46804388748,2.668539599353771
"Cc1ccc(C)c(S(=O)(=O)N2CCCSC[C@@H]2C[NH+](C)C)c1
",0.94414,0.897836336542,3.744129505029192
"COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(C)cc1
",3.42212,0.586929540703,2.2664368740790444
"Nc1ccc(=O)n(CCN2CC[NH+]3CCC[C@@H]3C2)c1
",-1.2066,0.758921699042,4.656713617891602
"COc1ccccc1-c1noc(-c2ccc(N3CCCC3=O)cc2)n1
",3.539,0.7121470275030001,2.0446031855970848
"Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1ccccc1Cn1cncn1
",2.16774,0.7757967119239999,2.8596965048981997
"CCOC(=O)[C@H](Cl)NNc1ccccc1[N+](=O)[O-]
",1.6393,0.271293226918,3.0992591562519336
"C[C@](O)(CNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1cccs1
",1.5258,0.880216970716,3.9315579983949567
"Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
",3.85034,0.541902542083,2.191253452346011
"CC(C)c1nc(Cl)nn1-c1ccccc1
",3.0441,0.771751065791,2.2506704814412792
"C[C@H]1CC[C@@H](C)CN1C(=O)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1
",2.9281,0.88466506638,3.2156916113831926
"Cc1cc(C[NH+]2CC[C@@H](C(=O)[O-])C2)ccc1Br
",-0.08778,0.87354994371,4.876801739766637
"Cc1cc(C)cc(N[C@H]2CCO[C@@]3(CCSC3)C2)c1
",3.77004,0.862572902867,4.034151513985787
"S=C(SCc1ccccc1)N1CCCCCC1
",4.0807,0.714294448869,1.9639681203020949
"Cc1ccc(N2C[C@H](C(=O)NC[C@H](c3ccco3)[NH+](C)C)CC2=O)cc1
",0.94292,0.8215600562209999,3.7160260423631715
"CCOc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)CC(C)(C)C)cc1
",5.2386,0.6791803763779999,2.757287650560242
"CCn1cnnc1CCNCc1ccc(N2CCCCCC2)cc1
",3.0107,0.785804599695,2.2333173110322733
"CN1C(=O)C[C@@H]([NH2+]C2CCN(C(N)=O)CC2)[C@@H]1c1ccc(Cl)cc1
",0.7183,0.855146609369,4.067550408113913
"CC[C@H](C)[NH2+]C1CCN(C[C@@H](O)COC)CC1
",-0.18,0.6753042563089999,4.250852476264181
"CCc1nc(-c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)no1
",4.16814,0.7524343520569999,1.8663653831755396
"O=S1(=O)CCC[C@H]1C[NH2+]Cc1csc(-c2ccccn2)n1
",0.8457,0.89823309412,4.117008229813067
"CN[C@@H]1C(=O)Nc2cc(Sc3cnn(C)c3)c(Cl)cc21
",2.4373,0.913944005443,3.442093042134972
"COc1c(Cl)cccc1NC(=O)c1cnc2ccc(C)cn12
",3.55702,0.7844745359469999,2.2814310494944494
"C[C@@]1(C(=O)Nc2ccc(C#N)cc2)Oc2ccccc2NC1=O
",2.28658,0.834238373389,2.707266985905026
"CCc1ncc(CC(=O)[O-])c(=O)[nH]1
",-1.3753,0.658294560243,3.1272327170417933
"S=C(NCc1cccs1)N1CCC[C@@H]1c1nc2ccccc2s1
",4.5694,0.662985378155,2.812586282807221
"O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1
",4.0351,0.56500722079,3.1244948414827043
"CC1(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CCCC1
",4.1903,0.876728628591,2.4304499716877075
"OCC[C@H]1C[NH+]2CCC[C@H]2CN1Cc1ccnc2ccccc12
",0.8487,0.893116400511,4.437119670468659
"[NH3+][C@@H](Cc1ccccc1F)c1cscc1Br
",3.1754,0.888718048762,3.6640761616523054
"C[C@H](CS(C)(=O)=O)N(C)C(=O)COc1ccc(Br)cc1
",1.7194,0.7772278572560001,2.6695132059334377
"COc1cc(C)sc1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2
",3.28482,0.923404551505,2.7221063288505327
"COc1cc(=O)c(C(=O)NCc2ccncc2)nn1-c1ccc(C)cc1
",1.87452,0.763989131909,2.2770068283409994
"Cc1ccnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)c1
",2.18182,0.92389962945,2.4520727527374313
"CCC[C@@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCc2sccc2C1
",3.0686,0.563214596017,2.794875756769948
"O=C([O-])[C@H](CCc1cccnc1)c1cccc(Br)c1
",2.3104,0.850984251681,2.9648802195720823
"CC[C@H]1CCC[C@H]([C@H](O)C(CC)(CC)[NH+](C)C)C1
",2.267,0.750088962238,4.694953298599863
"COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
",5.0365,0.644094569986,2.1735407430432296
"Cc1cc(CNC(=O)NC[C@H]2CCC[C@@H](O)C2)c(C)o1
",2.24674,0.793416473057,3.1443391810472345
"CC(C)(C)N1C[C@@H](C(=O)N2CCC(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)CC1=O
",3.0723,0.552366863724,2.8995249063898885
"CSCC(=O)[C@@H]1CCO[C@@]2(CCOC2)C1
",1.5042,0.742980081158,4.369114277653543
"CC1(C)C[C@@]2(C[C@@H](c3ccc(Cl)cc3)c3ccc(O)cc3O2)NC(=S)N1
",4.3027,0.6094264842270001,4.068503402007504
"O=C1N=C(O)[C@H](/C=N/CC[NH+]2CCCCC2)C(=O)N1c1ccccc1F
",1.0046,0.778301539562,4.49232258117304
"O=C([C@@H]1C[C@@H]1c1c(F)cccc1F)N(CCC(F)(F)F)C1CCCC1
",4.7919,0.660268544579,3.3490545788319617
"C[C@@H](Cc1cccs1)N(C)C(=O)NCC(=O)N(C)C
",1.4087,0.8973082319429999,2.9115212452131067
"O=C(NCc1nnc2ccc(C(F)(F)F)cn12)C1CCN(C(=O)c2cccs2)CC1
",2.9782,0.674023987786,2.505405797444073
"CCCCN(Cc1ccccc1C)C(=O)CNC(=O)N(C)C
",2.39492,0.841067811521,2.1441579725713726
"NC(=O)[C@H](c1ccccc1)N1CCC[C@H](c2noc(C3CC3)n2)C1
",2.353,0.912246256529,3.16388832055838
"O=S(=O)(c1ccc(N[C@@H]2CCC[C@H]2CO)nc1)N1CCCC1
",1.439,0.864526084612,3.0553374021832127
"CC(=O)Nc1ccc(NC(=O)c2cn(CC(C)C)c3ccccc23)cc1
",4.508,0.680716923878,1.9382623661759908
"CON(C)C(=O)c1ccc(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1
",0.6049,0.799050486114,3.9192637328814826
"CCC(Br)(CC)CNC(N)=O
",1.6084,0.704739092037,3.3334778088247026
"Cc1nc(-c2cc3c(s2)CCN(C(=O)c2c[nH+]cc([O-])c2)C3)cs1
",2.26622,0.70776480587,3.7963150782375097
"NC(=O)C1(C[NH2+]Cc2cc(Cl)ccc2OC2CCCC2)CCOCC1
",2.0069,0.7772386640379999,3.328655082330489
"Cc1sc(=O)n(CCC(=O)NCCCc2n[nH]c(=O)[nH]2)c1C
",0.07714,0.642606725202,2.9377659801375766
"CC(=O)N1CCCC[C@H]1c1ncc2c(n1)CC[NH+](CC1=CCCOC1)C2
",0.8378,0.827575555665,4.7193415101686185
"Cc1ccc2nc(S[C@H](C(=O)NC3CCCC3)c3ccccc3)[nH]c2c1
",4.76352,0.6125280864429999,2.62512102192148
"Cc1ccnc2nc(C(=O)Nc3ccc(-n4cccn4)nc3)nn12
",1.2657200000000002,0.616584214383,2.5669897270669413
"Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C3CC3)n2C)cc1
",2.1901200000000003,0.755020317684,2.1940660279252
"O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2
",3.1257,0.616501883601,2.8560695470431057
"COc1cccc(C(=O)/C=C(/Nc2cc(C)c(C)cc2[N+](=O)[O-])C(=O)[O-])c1
",2.1488400000000003,0.344516975427,2.6859948764850192
"C[C@H](NC(=O)C[NH+](C)Cc1ccccc1)c1ccccc1Cl
",2.2321,0.843571201466,3.506809362480978
"O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccnc1N1CCCCC1
",3.3715,0.665428293136,2.0722466857974435
"CC1(C)CC[NH+](CCCOC2CC[NH2+]CC2)C1
",-0.5663,0.647279215935,5.7008983811743565
"O=C(Nc1onc2c1CSC2)c1cccc(Cl)c1
",3.3271,0.9001344833239999,2.5607201597197253
"OCCC#Cc1cscc1Br
",2.2445,0.7364094402420001,3.324622172525518
"O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccnc2)CC1
",1.5169,0.618290355596,1.9869504873846573
"C=CCC[C@@]1(CCC)CCC[NH2+]1
",1.8487,0.607325481729,5.006274949069279
"Cc1ccc(C(=O)N(C)Cc2ccncc2)c(F)c1
",2.80132,0.842442076391,1.9000991612313385
"O=C(N[C@@H]1CC=CCC1)N1CCC[C@H]1c1ccccc1
",3.6418,0.7960769477130001,2.954765303230136
"Cc1nc(N)sc1-c1cc(-c2cc(C(C)(C)C)[nH]n2)c(C#N)c(N)n1
",3.2372,0.637797805057,3.057430874185692
"CC(C)C[C@@H](C)OC(=O)c1cc(C(C)C)nn1C
",3.1349,0.746019819544,2.979213423261518
"COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
",2.6026,0.647788228,2.560508146018373
"CC[C@H]1CCC[C@](C#N)([C@H](O)c2ccccc2Cl)C1
",4.48358,0.846441069828,3.753759004086022
"COc1ccc(C(=O)Nc2c(C)cccc2C)cc1Cl
",4.21774,0.882037560679,1.6163216695173117
"COc1ccc(OC)c(CNC(=O)CC[NH+]2Cc3cc(Cl)ccc3O[C@H](C)C2)c1
",2.2295,0.723971017647,3.854032625054266
"C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
",4.3806,0.446212552935,2.373916103287831
"CC/C(=C\c1ccc(C)o1)CBr
",3.77632,0.6972603176919999,2.8877905124567884
"Cc1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c(Br)c1
",5.25742,0.53313766486,2.285547923274331
"CCOc1ccccc1OCc1cccc(NC)n1
",3.1010000000000004,0.8533835622149999,1.89640558688116
"O=C(COc1cccc(Br)c1)OCc1cc(=O)n2ccsc2n1
",2.6407,0.619536683875,2.3371125002465623
"CN(C)C(=O)[C@@H]1CC[C@@H](CNc2ccc(C#N)cc2C(F)(F)F)O1
",2.62478,0.911401609145,3.441252529459846
"COc1cccc(CNC(=O)c2ccc(-n3ccnn3)cc2)n1
",1.6009,0.780721990948,2.2576614721701613
"C[NH+](C)[C@@H](CNC(=O)c1ccnc(OC(C)(C)C)c1)c1ccco1
",1.4675,0.848770350904,3.776780630154131
"COc1cc[nH+]c(NC2CCN(C(=O)OCC(C)C)CC2)c1
",2.1782,0.908110477382,3.2441764589237305
"COc1ccc(OC[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)c2cccnc2)cc1
",3.1623,0.828431606583,3.891143920377464
"Cc1ccc([C@@H]2CC(=O)N=C(SCC(=O)Nc3cccc4ccccc34)[C@H]2C#N)cc1
",5.0723,0.604496538381,3.1848537900854557
"CSc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1
",2.8883,0.846753331621,3.1161255362008857
"CN(C)C(=O)c1cccc(NC(=O)N(C)Cc2ccc(Cl)nc2)c1
",3.1007,0.85408920839,2.1052796571368706
"CC(C)n1nnnc1-c1cccc(C(=O)NCc2nc3ccccc3n2Cc2ccccc2)c1
",4.249,0.383379652548,2.333414658856583
"CCCNc1cc[nH+]c(Cn2c(=O)oc3ccccc32)c1
",2.2788,0.78307875058,3.2818189041648296
"C[C@H](Oc1ccccc1)C(=O)N1CCC[C@@H]1CN1CCOCC1
",1.7771,0.835823377558,2.7808027272699447
"COc1ccc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)c(OC)c1
",3.5843199999999995,0.656868695518,2.122727544662661
"CCc1ccsc1[C@H](O)c1cc[nH]c1
",2.7203,0.793438712852,3.536397887380728
"COC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)c1cccc(Cl)c1
",3.5698,0.733117393304,2.7500058711884776
"NC(=O)CONC(=O)c1cc(Br)cc([N+](=O)[O-])c1
",0.504,0.616257030928,2.53548177214576
"Cc1nc(S(=O)(=O)NCC2(c3ccccc3)CCCCC2)cn1C
",2.90892,0.896734897588,2.5376045234470315
"CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1ccon1
",2.0303,0.871134937581,3.4146150137140565
"Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)n2)c(C)c1
",2.55364,0.840513850518,4.517712855532328
"CCOC(=O)c1[nH]ncc1CN1CCC[C@@H](c2nncn2C)C1
",1.0945,0.841326281129,3.120831655082004
"Cc1nnc2ccc(Nc3ccc(CCS(C)(=O)=O)cc3)nn12
",1.76342,0.771822167669,2.3942342108436563
"COC(=O)c1cccc(N2CCC(c3nc4ccccc4[nH]3)CC2)n1
",3.1285,0.734313694085,2.258848707198771
"O=C(Cc1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2
",2.7629,0.939219763224,2.0193820806661407
"COC(=O)c1ccc(OC(=O)c2cc(C)cc(C)c2)cc1
",3.30924,0.629400424423,1.70621762573721
"CC[C@@H](NC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)c1nc2ccccc2[nH]1
",4.0916,0.5527266080359999,2.899880596475088
"COCC[NH2+]C[C@H](O)c1ccc(OC)c2ccccc12
",1.0916,0.754274511645,3.446131416918085
"FC(F)(F)c1csc(NC2CC[NH+]([C@H]3CCOC3)CC2)n1
",1.41,0.8929553054330001,4.513928999043836
"CCN(CC(F)(F)F)CC(C)(C)[C@H](C)O
",2.2776,0.780026090793,3.2726208051078918
"CCNC(=O)CNC(=O)C[C@@H](C)c1cccc(OC)c1
",1.4411,0.800870438657,2.3774032019751328
"Cc1cc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@@H]2C)ccc1C(=O)NC(C)C
",1.41652,0.77202238398,4.3146375543793
"CC(C)NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2F)C1=O
",1.2564,0.827724633776,2.6936319990003805
"Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CCC(=O)[O-])c(C)c1
",-0.5108600000000001,0.736290226039,3.0718218344891945
"Cc1ccc(NC(=O)NCc2nc(-c3ccccc3C)oc2C)cc1
",4.58856,0.700314424278,1.9911530779967936
"COc1cc(OC)c(OC)cc1C[NH+]1CCC[C@@H]1c1cc(C)no1
",1.92882,0.880391502905,4.1997975277195065
"Cc1ccccc1N(CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1)S(C)(=O)=O
",3.10942,0.4955545690330001,2.4056972350709285
"O=C(OC1CCN(CC(F)(F)F)CC1)c1cccc(NC(=O)C2CC2)c1
",3.2186,0.7964871787890001,2.197356412540584
"CC(C)NC(=O)CN1CCN(C(=O)NCCCn2cccn2)CC1
",0.125,0.711617968009,2.23537352797192
"CCC1(CNC(=O)NCCC(=O)N2CCCC2)CCC1
",1.8784,0.7855645799009999,2.3265806305562737
"COCCn1cc[nH+]c1C1CCN(C(=O)COc2cccc(F)c2)CC1
",1.8727,0.7604228135009999,3.109163643309815
"CC(C)N(C(=O)COc1ccc2c(c1)OCO2)C(C)C
",2.4395,0.830108653317,2.1740598513354925
"COC(=O)Cn1nnc(-c2cccc(Cl)c2)n1
",1.1665,0.7767270564650001,2.086240620302096
"Cc1ccc(C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc1
",2.42682,0.568871394386,2.3225496599162856
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCN(c2ccccc2)CC1
",3.05092,0.897933479554,1.8975429658866039
"CC1(C)CC(=O)C(C(C2=C([O-])CC(C)(C)CC2=O)c2c(O)ccc3ccccc23)=C([O-])C1
",3.636,0.7773104210100001,3.5914126707778995
"Cc1ccc(-c2ncco2)cc1NC(=O)Nc1cc([N+](=O)[O-])ccc1C
",4.51064,0.506824197759,2.258057308220246
"CC(C)N1CC[C@H](NC(=O)C(=O)Nc2ccnn2C(C)(C)C)C1=O
",0.7021,0.80879027555,3.3380063076016846
"COc1ccccc1CCN/C(N)=N\S(=O)(=O)c1ccccc1
",1.5309,0.623314868855,2.1245026132105203
"O=C(c1ccccc1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C1CC1
",4.6968,0.486931560561,2.902508326843794
"CCC[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)CCO1
",2.4045,0.866084641009,2.684990506191024
"C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1
",2.2385,0.870434928567,3.0865905043608226
"COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)NC1CCCC1
",3.9609,0.7065931321719999,2.033693935195206
"COc1ccc(N2CCCN(C(=O)C#Cc3ccccc3)CC2)cc1
",2.7856,0.787174552921,2.110389486966948
"C[NH+]1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
",2.372,0.634616989524,4.115688552279911
"Cn1cc[nH+]c1N1CCN(Cc2ncc(-c3ccccc3)s2)CC1
",2.2849,0.732693534463,3.2212462384428893
"C#CCNCC[NH+](C)CCc1cccs1
",0.0281,0.506242307924,4.48262974965172
"CCC(CC)(CNC(=O)N[C@H]1c2ccccc2C[C@@H]1O)S(C)(=O)=O
",1.5473,0.728795538328,3.6778108726551135
"O=C(c1ccccc1)c1ccc(N[C@@H](CO)c2ccco2)c([N+](=O)[O-])c1
",3.5643,0.373249061308,2.7125398368902958
"O=C(N[C@H](CCO)C(=O)[O-])c1c(F)ccc([N+](=O)[O-])c1F
",-0.8963,0.541825119998,3.3890882298130656
"C[NH2+]C1CCC(Nc2ccc(C(=O)[O-])c(F)c2F)CC1
",0.2446,0.8524076455509999,3.7476274037830457
"Cn1cc(NC(=O)NC[C@@H]2C[C@@H]2c2ccccc2)cn1
",2.3453,0.8965228568100001,2.9083688324303343
"CN(C[C@H](O)CN1CCOCC1)C(=O)c1ccc2[nH]ccc2c1
",0.933,0.873573881144,2.814873613123962
"Cc1cccnc1NC(=O)N1CCC[C@H]1Cc1cccc(F)c1
",3.76812,0.909614018602,2.5986533334036817
"COC1(C[NH2+][C@H]2C[C@H](c3ccccc3)Oc3ccccc32)CCOCC1
",3.0105,0.888158568628,3.9788055724221536
"C[C@@H]1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)C[C@H]1n1cc[nH+]c1
",2.3335,0.8570848842290001,4.6954145502243385
"CCOC(=O)c1cnc2c(cnn2C)c1NCc1ccccc1
",2.7571,0.729847836949,2.1286145981486584
"Cc1c(/C=N/N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cnn1C
",4.76532,0.567020286571,4.095785390916974
"CC(=O)c1ccccc1C(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1=O
",3.1568,0.7850224228329999,2.606009061963631
"CCCCc1ccc(NC(=O)[C@@H](C)C[NH2+]C)cc1
",1.797,0.765594932372,3.0837028046035817
"OCC[NH2+]Cc1cccc(-c2ccccc2)c1O
",1.1149,0.699179560128,2.9820612839800797
"CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.001,0.862769398055,2.004290845948061
"O=S(=O)(N1CCCCCC1)N1CCC[C@@H]1c1nc2ccccc2[nH]1
",2.8206,0.920966191965,2.7668549957884974
"C[C@H](C1CCN(C(=O)c2cc3ccccc3cn2)CC1)N1CCOCC1
",2.8077,0.8457339084059999,2.8205230462129802
"C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2ccccc2c1
",3.6455,0.537195801366,3.150685030862705
"CCS(=O)(=O)C[C@@H](C)N(C)C(=O)Cc1ccc[nH]1
",0.8388,0.847110267947,3.3902521507574286
"CS(=O)(=O)N1CCC[C@H]1C(=O)NCC1(O)CCOCC1
",-0.9319,0.733639786957,3.037205160017089
"ClC[C@H]1CCO[C@H]1c1cc(Br)c2c(c1)OCCCO2
",3.9268,0.7333626327420001,3.624326764744749
"C[NH2+][C@H](C)C(=O)Nc1cccnc1C
",-0.08978,0.727807113513,3.6200747497289054
"Cn1cc[nH+]c1CN1CCC[C@@H](c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1
",4.2234,0.600437120252,3.717325940866852
"Cc1ccc(N2C(=O)C[C@@H](N3CCC(=O)N3)C2=O)cc1
",0.36382,0.807672908177,3.062483426750356
"O=C(NCC1(c2ccc(Cl)cc2)CC1)C(=O)Nc1cc(Cl)ccc1F
",3.919,0.7629107467309999,2.1824264870127617
"O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)c2cccnc2)CC1
",-1.2891,0.776371242023,3.076119924837048
"COc1ccc(OC)c([C@@H]2CCN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)c1
",3.51822,0.750498907774,2.6669581036864507
"CC(=O)N(c1ccc(F)cc1)c1nc(CN[C@H]2CC[C@H]([NH+](C)C)C2)cs1
",2.122,0.813923959939,4.00243657977097
"CCO[C@H](C)c1nc(CN2CCC3(CC2)OCCO3)cs1
",2.5795,0.833899503529,3.668960985473913
"CC(C)[C@H](Sc1nccn1C)C(=O)N1CCN(c2cccc[nH+]2)CC1
",1.6997,0.767878797222,3.9053025194470297
"COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1
",1.67,0.7217876453030001,2.622045082330489
"C[C@@H](CC(=O)N(C)c1ccccc1)[NH2+]CCc1nc2c(F)cccc2n1C
",2.2599,0.696071802497,3.5705241744577862
"CC[C@@H](C)C[NH2+][C@H](CC)c1nc(C(F)(F)F)cs1
",3.2225,0.838914753504,4.534647740219139
"Cc1c([O-])nc(SCC(=O)Nc2nccs2)n(-c2ccccc2F)c1=O
",1.94092,0.530045801883,2.7642119973667167
"CCCNC(=O)[C@@H]1CCCN(c2ncnc3sc(C)cc23)C1
",2.74232,0.936623593942,2.7914813731610604
"Cc1ccc(NC(=O)[C@H](C)Sc2cccc[n+]2[O-])c(C)c1
",3.05614,0.530109489705,2.7234787868422448
"COc1cccc2c1CC[C@H]2NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.7524,0.8057959296330001,4.6044629026924255
"CCOc1ccc(CNC(=O)C(=O)Nc2ccnn2C2CCCC2)cc1F
",2.7909,0.757003489083,2.3410662215782807
"CN(C[C@@H]1CCC[NH+]1C)[C@@H](C[NH3+])c1cc(Br)ccc1F
",0.4801,0.815812550594,5.208575363803581
"O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1
",2.1328,0.8584911209199999,1.6214384936631845
"C[C@@H](O)[C@@H](NC(=O)CCOc1ccc(Br)cc1)C(=O)[O-]
",-0.1665,0.738222265306,3.0969067634648173
"CCn1cc(S(=O)(=O)[N-]c2c(C)cc(C)cc2C(=O)[O-])cn1
",1.27744,0.833745587163,3.7141184028190897
"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1
",1.77632,0.5082455049100001,3.3755640719833417
"C[C@](O)(CNC(=O)CCc1ccccc1Br)C(F)(F)F
",2.8112,0.848964839321,2.840223220447226
"CC(=O)c1ccc2ccccc2c1OCc1ccccc1C#N
",4.49308,0.637855970534,2.0071020107360718
"CCNC(=O)C1CN(C(=O)C2C[C@@H](C)O[C@H](C)C2)C1
",0.7845,0.8363684455249999,3.2322132147653164
"CC[C@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
",0.3133,0.707608559782,3.5858696250151034
"CC[C@H](C)CN(C)C(=O)Nc1cc(S(=O)(=O)NC)ccc1C
",2.41292,0.84208435961,2.673323510334232
"CCN(Cc1c(Cl)cccc1Cl)C(=O)[C@@H]([NH3+])C(C)C
",2.6084,0.890286754274,3.303522475982337
"COc1ccc(-c2ccc(CNC(=O)N[C@@H](C)Cn3cc[nH+]c3)cc2)cc1
",2.8657,0.67079360025,3.271773411455605
"Cc1ccc(C)c(NC(=O)N(C)[C@H](C)CC#N)c1
",3.0693200000000003,0.878731053345,2.663083881526658
"CC(C)(C)c1cc2n(c1)CC[C@H]2C#N
",2.79648,0.611265158568,3.8867334541823455
"Cc1nc([C@H](C)NC(=O)C2CC[NH+](C3CCCCC3)CC2)c(C)s1
",2.56474,0.874720514359,4.1952851961763455
"COC(=O)CCC[C@H]([NH3+])c1ccc(Cl)c2ccccc12
",3.1195,0.8497360837989999,3.0840364487283782
"Cc1cc(C(F)(F)F)nc([C@H]2CCCN2c2cnccn2)n1
",2.93532,0.8458188286480001,3.2367723338133114
"CC[C@]1(c2ccccc2)NC(=O)N(Cc2c(F)cccc2Cl)C1=O
",3.8364,0.8283388460359999,2.6249131424179883
"COc1ccccc1N1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1
",2.1818,0.7133925639300001,2.2982833582877262
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1CCCN1C(=O)C1CC1
",2.2317,0.831188954098,2.674990564541023
"Cc1ccc(Sc2ccc(NC(=O)CNC(=O)c3cc([N+](=O)[O-])cn3C)cc2)cc1C
",4.06984,0.411456836389,2.395753435266084
"O=C(NC[C@@H]1CCOC1)c1ccc(Oc2ccc(F)cc2F)cc1
",3.5234,0.889541408596,2.4290770120331224
"Cn1cc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)c(C(C)(C)C)n1
",3.9885,0.756096155653,2.5423843465445355
"O=C(Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1F
",3.6344,0.6456344384220001,2.0122311800068218
"Cn1cnc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)C2CC2)c1Cl
",3.4456,0.7650049697310001,2.659029192548628
"C[C@@H](C[NH3+])N1CC[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)CC1
",-1.8446,0.680090452588,6.165764530695933
"O=C(OCc1cc(=O)oc2cc(O)c(O)cc12)c1nn(-c2ccccc2)c(=O)c2ccccc12
",3.2603,0.235376752089,2.4531140028115974
"C[C@H](C(=O)N1CCCC1)N1CCC([NH+]2CCCCC2)CC1
",0.5305,0.838548791573,3.999729036874856
"Cn1c(=O)c2ccc([C@@H]3CCCN(Cc4ccccn4)C3)nc2n(C)c1=O
",1.4068,0.7089591045520001,2.8820068549352023
"CC(C)[NH2+]Cc1cncc(N(C)C2CCCCC2)n1
",1.7173,0.886415503423,3.4489950973706707
"O=C(NCCCO)N[C@@H]1CCCOc2c1ccc1ccccc21
",2.7351,0.756147840803,2.6991121894729857
"O=C(Cc1ccc(F)cc1F)OC[C@@H]1CCN(c2ccccc2)C1
",3.577,0.765310395392,2.48519406888931
"CCNC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
",2.5008,0.79997916312,2.4672916852108444
"O=C([O-])C[C@H](c1ccccc1)[NH+]1CC2(CCOCC2)C1
",-0.4370000000000001,0.841458594398,4.678985904841491
"CC(C)C[C@@H](C)CC(=O)N1CCC(Nc2ccccc2)CC1
",4.1618,0.82223740415,2.492999380959714
"C[C@H]1Cc2ccccc2N1C(=O)[C@H](C)[NH+](C)C[C@@H]1CCCO1
",1.0464,0.914226070353,4.259931204381542
"CC1=[NH+][C@H](c2cccc(F)c2)C(=[NH2+])N1C
",-1.5312,0.610496606769,4.484142381092881
"C=CCn1c(SCC(=O)N(C)CCC#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3
",3.23298,0.3871156809699999,3.2071526274163413
"CS(=O)(=O)NCCC(=O)N1CCc2ccccc21
",0.515,0.882463792636,2.041367118299608
"C[C@@H](NC(=O)NNc1ccc(-n2cccn2)nn1)c1ccccc1C(F)(F)F
",3.0684,0.574212777909,3.1126467402168805
"C[C@H](Nc1ccc(C(=O)[O-])c(F)c1F)c1ccccc1Cl
",3.1548,0.930443498614,2.9757402136187334
"CCCS(=O)(=O)CC(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1
",2.10958,0.801158188885,3.4153093468164433
"O=C1N=C(S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1
",3.3152,0.333321434515,3.0068405736289225
"COC(=O)[C@@H]1CN(Cn2nc(Cl)c3ccccc32)CCO1
",1.521,0.812342208181,3.06223592212076
"COc1ccc(CNC(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC
",3.33652,0.585889062705,2.287949921521225
"COc1ccccc1N1CCN(C(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)CC1
",1.1476,0.635884569357,3.2965646030904274
"O=C(Nc1cccnc1)C(=O)N1CCCCCCC1
",1.8128,0.789646154064,1.9558987337343083
"O=C(CNc1ccc(Cl)cc1NC(=O)c1ccco1)Nc1ccccc1
",4.2359,0.5822399700859999,1.9295636433098144
"COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc(C)c3C)c3ccccc3S2)cc1OC
",5.52944,0.492877602812,2.777994259496221
"COc1ccc(C)cc1[C@@H](C)NC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C
",3.95126,0.841503440434,3.229203149844732
"CC[C@@H](c1ccc(F)cc1F)[S@](=O)CC1CCOCC1
",3.5912,0.8099377104559999,3.6329674777505314
"CNC(=O)NC(=O)CCN(Cc1cccc(C)c1)Cc1ccccn1
",2.23792,0.812523770788,2.184342027075884
"O=C1C[C@H](c2cc(Br)ccc2F)c2c(-c3ccccc3)n[nH]c2N1
",4.4524,0.654249875321,3.0348863765816168
"COc1ccc(CCC(=O)N2CCC[NH+](Cc3cc(C)on3)CC2)cc1
",1.2416200000000002,0.854149138186,3.6408070219214816
"CCC(=O)N1CCc2cc(-c3ccc(C(=O)NCc4cccc(OC)c4OC)cc3)ccc21
",4.5999,0.552828332864,2.1958546296861723
"CCCc1c(N)nnn1Cc1ccn(-c2ccccc2)n1
",2.0468,0.780434907731,2.581255726359029
"CC(C)c1ccc(-c2noc(N3CCC(C(=O)N4CCOCC4)CC3)n2)cc1
",2.9352,0.799856489287,2.3490964335515514
"CCOCc1cccc(NC(=O)C(=O)N2CCC[C@H]2c2ccccc2OC)c1
",3.5339,0.758151505983,2.6123171540435592
"Cc1cccc(CN2CC[NH+](Cc3ccncc3)CC2)c1
",1.29072,0.922387595929,3.2396163251468084
"C[C@H](N[C@@H](C)c1cccc(C(F)(F)F)c1)C(=O)NC1(C#N)CCCCC1
",4.08718,0.7932230912100001,3.210655452119922
"Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)Nc1ccc(Cl)cc1C)O2
",3.68514,0.7940855275550001,2.727275735049238
"COC[C@H](C)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1
",3.0583,0.744527200727,2.3242935297987994
"Cc1ccc(C)c(NC(=S)NC(=O)c2ccc(I)cc2)c1
",4.03484,0.559440839471,1.8963706761350867
"CCN(CC)c1nc(-c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cs1
",1.7549,0.863200718128,2.724335688605402
"CC[C@H](CO)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
",2.5262,0.944025421036,3.3427990711571236
"CCOc1cc2c(cc1OCC)CN(C(=O)c1cccc(C)c1C)CC2
",4.29934,0.7712197809810001,2.0835255906227754
"C[C@@H](CNC(=O)CC/C=C/c1ccccc1)c1ccsc1
",4.4614,0.768397208021,2.712611004087972
"COc1cc(OC)cc(N2C=NS(=O)(=O)c3cccnc32)c1
",1.9675,0.8648012233299999,2.900907972571371
"COc1cccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)c1
",3.2011,0.613608543983,2.1927578854611056
"Cc1ccc(NC(=O)CCNC(=O)[C@@H](C)c2cccs2)c(Cl)c1
",3.95842,0.7996387401520001,2.5810950073547296
"O=C(NC[C@H]1CCC[NH+](Cc2cc(O)ccc2[N+](=O)[O-])C1)c1ccccc1
",1.5253,0.535585326933,3.876954192648663
"C[C@@H]1CC(C(=O)Nc2cnc3ccccc3c2)C[C@@H](C)O1
",3.3769,0.901704040424,2.9439061269670863
"Cc1ccccc1-c1cc(NC(=O)c2cccc3cc[nH]c23)n(CCO)n1
",3.58442,0.496018270087,2.4459437133173108
"C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)NCC#N
",2.52378,0.853331671451,2.698342059692745
"Cc1cnc(N)c(C(=O)c2ncc[nH]2)c1
",0.92632,0.719696685148,2.7060276242984216
"Cc1nnc(-c2ccccc2N[C@H]2CC[C@@H]([NH3+])C2)o1
",1.61992,0.885166697096,3.6951108206888046
"O=C(CCCc1ccccn1)Nc1ccc(Oc2ccccc2Cl)cc1
",5.4887,0.583902073826,1.838993254645848
"CN(C)C(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)[C@@H]1CCCCN21
",-0.1562,0.7936691156300001,3.161780630154132
"CCS(=O)(=O)N1CCC(C(=O)NCC2CCCCCCC2)CC1
",2.5248,0.831940362286,2.1267669919087453
"CC1(C)CCN(S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)C1
",0.1763,0.879718166073,2.784039452866038
"COc1ccc(C)cc1CSCc1ncoc1C(C)C
",4.54842,0.747556648469,2.6839053558309978
"O=C(NCc1ccc(O)cc1)[C@@]12CC[C@@H](C[C@@H]1Br)C2
",2.9621,0.8320425260050001,4.25177425856482
"Cc1ccc(NCc2ccc(OCC(C)C)cc2)cc1N1CCOC1=O
",4.59852,0.7545897758619999,2.1902138969480682
"Cc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3[nH]nc(C)c3c2=[NH2+])cc1
",1.37584,0.506427153444,2.9809542273373597
"O=C(NOCC(=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
",2.1831,0.720924819288,3.148926779990939
"Cc1ccc(-c2csc3ncn(CC(=O)N(C4CC4)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1
",2.61152,0.58587590612,3.0846911246543818
"CS(=O)(=O)O[C@@H]1CC2CC(CCC1=O)C2
",1.1104,0.677823562147,4.090736388565885
"Cn1c(=O)c2sccc2n2c(COc3cccc(Cl)c3)nnc12
",2.8751,0.567565370001,2.4746614512955123
"COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(F)c2F)cc1
",4.2827,0.73146095132,3.280058132108591
"COC[C@@H](C)N(C)C(=O)N1CCC(CC(=O)[O-])CC1
",-0.0749,0.7223460515060001,3.3504443221361835
"N#Cc1ccc(Cn2c(=O)oc3ccc(N)cc32)cc1
",2.09668,0.7217856702490001,2.1866121516667416
"COc1ccc(O/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1
",3.9097,0.489766246363,2.083669489463661
"N#Cc1ccc(F)c(CNC(=O)c2ccnc(OC3CCC3)c2)c1
",2.95368,0.908293381966,2.302940722542054
"Cc1cccc([C@@H]2CCCN2C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)c1
",0.93342,0.792229426573,3.872160814133899
"Cc1ccccc1CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1
",2.27852,0.790187532314,2.700195301611883
"C[C@H]1CCCC[C@H]1CNC(=O)NCCN1C(=O)CCC1=O
",1.2609,0.758291924548,3.064143975728495
"C=CCNC(=O)[C@H](C)N[C@H](C)c1ccc(F)c(F)c1
",2.3061,0.7785343185979999,2.9287706808286647
"NC(=O)c1c(F)cc(Br)cc1NCc1ccccc1
",3.2992,0.891247519359,1.9826274631181315
"COCC1=C[C@H](CNC(=O)c2ccc([C@@H]3CCC[NH+]3C3CCCC3)s2)N=N1
",2.505,0.7514757668719999,5.214406689850058
"C=CCN(C(=O)C[NH+]1C[C@H](C)S[C@H](C)C1)c1ccccc1
",1.6143,0.843482004749,4.596990309858891
"O=C1N=C(SCc2ccc([N+](=O)[O-])cc2)N=C2N=C3CCCC([O-])=C3[C@H](c3ccc(F)cc3)[C@@H]12
",3.9147,0.472032830732,4.197242084287037
"Cc1cc(C)nc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)n1
",1.82304,0.930227008435,2.7418839963443293
"Cc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
",4.1112199999999985,0.711577354822,2.4886978908272215
"CCOc1ccc2nc(N[C@@H](C)CC[NH+](C)C)sc2c1
",2.03,0.824466660109,3.6190246355415656
"O=C(COc1ccc2oc3ccccc3c2c1)Nc1ccc2c(c1)OCCO2
",4.3747,0.549132249716,2.0798535131520044
"COc1cccc2c1OCC(C(=O)Nc1c(C)cnn1-c1ccccc1)=C2
",3.60382,0.7515815855719999,2.53892773698595
"C[C@@H]1CN(C(=O)N2CC(CC(=O)[O-])C2)C[C@H]1C
",-0.234,0.6906001145049999,3.8877021652985495
"COCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc(Br)cc1
",4.70892,0.538416444632,2.838907065286163
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)cc1
",2.4985,0.803992939487,2.3830500240004824
"CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)[C@@H]1C=NN=C1C1CC1
",3.7163,0.8773550307019999,3.96108968830627
"COc1c(C)cc(C[NH+](Cc2cccc(O)c2)C2CCC(O)CC2)cc1C
",2.90624,0.7267160559360001,3.871087737210821
"CC1(C)N=C(SCC(=O)Nc2ccc(Br)cc2)C(c2ccc(Cl)c(Cl)c2)=N1
",6.0651,0.56842105937,2.5651173464534067
"CC(C)n1cc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CC[NH+]2Cc2cccn2-c2ncccn2)cn1
",-0.4921,0.45841398247,5.227429423557217
"Cc1cc(C)cc(C[S@@](=O)[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1
",4.54116,0.809883384972,3.026905310524936
"Cc1cc(C)cc(OC(=O)CCNC(=O)/C=C/c2ccco2)c1
",3.0215400000000003,0.50001752904,2.294431133920579
"COCCOc1ccc(CNC(=O)N2CCC(C(C)C)CC2)cn1
",2.6844,0.775033251558,2.2972637994651315
"CCCNc1ccc(C#N)cc1NC(=O)C[C@@H](O)c1cccc(F)c1
",3.5814800000000004,0.7007274787369999,2.7140290323707266
"CCC[C@H](C)Nc1ccc(N)c[nH+]1
",1.6834,0.746380468795,4.353015897851262
"CCc1nn(C)c(OC)c1CNC(=O)N1CCN(C(=O)[C@H]2C[C@@H]2C)CC1
",1.0009,0.858377001702,3.3382740870061616
"ClC[C@@H](Cc1ccco1)c1cccc(Cl)c1
",4.4981,0.701012977555,2.726039840582072
"Cn1nccc1CNC(=O)c1cnc(Oc2ccccc2)cn1
",1.9324,0.7830458567990001,2.2939693940989763
"CC(C)N(C[C@H]1CCCCO1)C(=O)/C=C/c1ccc2c(c1)OCO2
",3.2346,0.76509567193,2.915871660862555
"CCCCOc1cc(C)c(N)cn1
",2.15112,0.7246011528640001,2.195539750008825
"O=C(c1ccncc1F)N(c1ccccc1)C1Cc2ccccc2C1
",4.0349,0.699078400195,2.3248436492430287
"CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@H]1C(=O)N(C)C(=O)N1C
",0.9195,0.657430500091,3.3364847418786088
"CC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
",1.0058,0.622547006365,2.668870542204603
"COc1cccc(C[C@H](NC(=O)c2cnc([C@@H]3CCCO3)s2)C2CC2)c1
",3.7543,0.7805183194859999,3.3243401498447325
"O=CC1CC[NH+]([C@@H]2CCOC3(CCC3)C2)CC1
",0.5819,0.7271320842450001,5.3622234301156935
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2occc2CN2C(=O)Cc3ccccc32)C1
",1.1643,0.842928398304,4.015455291549762
"CCC(=O)Nc1ccc(O)c(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)c1
",3.898,0.775907520469,2.9483824683729374
"O=C(NCCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2c(=O)[nH]1
",2.4088,0.550788837075,2.088473988072634
"COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1nc2c(C)cccc2s1
",4.5106199999999985,0.493501454083,2.6475740777697414
"CNC(=O)COc1ccccc1/C=C(/C#N)C(=O)Nc1c(C)cccc1C
",2.97392,0.603678102545,2.2344324233764823
"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])c1
",1.9817,0.6682727332899999,2.409646509783228
"CCN1CCc2nc(NC(=O)[C@@H](C)NC(=O)c3ccco3)sc2C1
",1.8711,0.8667478655949999,2.8614526169908245
"C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)COC2)c1cccc(F)c1
",0.7964,0.69118976145,3.5855108141338974
"O=C([O-])COc1ccccc1/C=C1\C(=O)Nc2ccccc21
",1.308,0.872035037455,2.4736750055384054
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NC[C@@](C)(O)CCC(C)C
",2.8258,0.780150213441,3.241949709974742
"COc1cc(/C=C(\C#N)c2ccccc2)cc(OC)c1
",3.76798,0.605518880811,1.9747514229218017
"CCC1(CC)[C@@H](NC(=O)Cn2nc(C)ccc2=O)[C@H](C)[C@@H]1OC
",1.5076200000000002,0.870008433435,3.9544818949614333
"CCC[C@H]1CN(C(=O)c2ncccc2OCC(F)(F)F)CCO1
",2.6638,0.8286119214129999,2.9758293823547324
"NC(=O)C[C@H]1CCCN(c2ncc(Br)cc2[N+](=O)[O-])C1
",1.8441,0.6682223772820001,2.9402846005765313
"CCCC(=O)Nc1ccc(CC(N)=O)cc1
",1.453,0.795858161966,1.6263481256979802
"CC(C)[C@@H](O)C(C)(C)C[NH2+][C@H](C)CC1CCOCC1
",1.7981,0.747411959973,4.350689232864864
"O=C(N[C@H](CO)c1ccco1)c1cc2c(s1)-c1ccccc1CC2
",3.5701,0.7451342222849999,2.938885545239048
"CCC1(CNC(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)CCC1
",3.0256,0.811154515995,2.2989472270669413
"COC(=O)c1ccc(C)c(NC(=O)C[S@@](=O)c2ccc(C)cn2)c1
",2.2313400000000003,0.8414145436980001,2.8672477630212647
"Cc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)s1
",1.58892,0.8548749396879999,2.1773329188005817
"Cc1cc(C(=O)NCCc2ccc(F)cc2C)[nH]n1
",2.13814,0.888718354523,2.3289406706653017
"O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N(C1CCCCC1)C1CC1
",2.8754,0.713784806173,3.1178810991579304
"C[NH+](CCN1CCCC1=O)CC(=O)Nc1cc(F)cc(F)c1
",0.0404,0.80106100733,3.693047109064501
"Cc1cc(NC(=O)C(=O)N2CCCCCC2)ccc1N(C)C
",2.40212,0.8538956131219999,2.094190191991297
"CCc1nsc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)n1
",2.6084,0.702849999267,2.3842849160103228
"CC[C@H](C)NC(=O)c1nnn(-c2nc(-c3ccccc3)cs2)c1C
",3.22752,0.761104084053,2.707283838710282
"Cc1ccc(/C=C\S(=O)(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1
",3.58162,0.7867054822220001,2.147475813893431
"CCN(c1cccc(C)c1)c1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-]
",4.79742,0.33521587056200003,2.4441828702391746
"O=C(CSCc1nccn1C(F)F)NC[C@@H]1CCCO1
",1.8066,0.840338472512,3.1093492306832657
"O=C(NCc1ccc([N+](=O)[O-])cc1)NC[C@@H]1CCN(c2ccccc2)C1
",2.9205,0.6113204202839999,2.4306790219214798
"CC(C)[NH+]1CC[C@H](c2nn(C)c3nccnc23)C1
",0.1439,0.841346217428,4.705650285468009
"Cc1cc(NC(=O)c2cccnc2)cc(C(=O)[O-])c1O
",0.7114199999999999,0.814165903168,2.420926704482348
"CCOC(=O)C1(O)CC[NH+]([C@H](C)C(=O)Nc2ccc(C)cc2C)CC1
",0.60334,0.6932083846780001,3.8322156193131964
"O=C(NCc1cccc(C(F)(F)F)c1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1
",4.9315,0.441219397949,2.3291681667408213
"COC(=O)[C@@]1(N)CC[C@H]([NH+](C)CC2CCCCC2)C1
",0.5044,0.7457252217270001,4.656998481589649
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
",3.9727,0.830013964922,2.024413689047861
"COc1ccc([C@@H]2CCN(C(=O)C3CCCC3)C2)cc1
",3.2013,0.8334438451999999,2.272649105037587
"O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)C1CCCCC1
",1.7373,0.878410462394,2.001247390022796
"C=CCC(=O)N[C@@](C)(CC)C(=O)[O-]
",-0.4027,0.612825449569,3.8402057579911215
"C[C@@H](C(=O)NOCc1ccccc1)n1c(=O)oc2ccccc21
",2.4035,0.73443659245,2.7070708159211647
"Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCc2sccc2C1
",2.94632,0.8130693724070001,2.391767871863322
"CC[NH+]1CCN(CCCNC(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)CC1
",-0.9485,0.553377819546,4.037323500197407
"COc1cc([C@@H](C)NC(=O)Nc2c(F)cccc2F)ccc1OCCO
",3.2272,0.691977917354,2.519751791152249
"CC(C)(C)C(=O)N1CSC[C@H]1C(=O)Nc1ccncc1
",1.9677,0.910216729847,2.882948936240867
"CC[C@H](C)CC1=C2C(=O)N=C(CSCc3ccc(C#N)cc3)N=C2S[C@H]1C
",4.99678,0.6223662940300001,4.178285350964033
"C[C@@H](CO)[NH2+]Cc1ccc(-c2ccccc2)cc1
",1.7978,0.829734704719,3.130964946615416
"O=C(C[NH+]1CCCCCC1)Nc1ccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1
",0.6877,0.520883116261,4.108373472090053
"CC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)[O-])CC1
",0.0398,0.7522910395260001,2.4621399767074728
"O=C(CC(F)(F)F)N1CCC([C@H](O)Cc2ccccc2)CC1
",2.781,0.922499265299,2.6450294545878315
"CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc1
",3.4804,0.7413347868469999,2.4650766593798408
"O=C(c1ccc2c(c1)OCO2)N1CCC[C@@H](c2nnc(-c3cccs3)o2)C1
",3.5466,0.6720231263750001,2.8485761481419964
"Cc1cc(=O)oc2cc(NC(=S)N3CCC(Cc4ccccc4)CC3)ccc12
",4.75292,0.491887246125,2.2249613908165085
"COc1ccc(C)cc1CC(=O)N1CCC[C@H]1[C@@H]1CCC[NH+]1C
",1.21422,0.916728649257,4.1266862698421365
"O[C@@H](C[C@@H]1COCCN1Cc1ccc(-n2cncn2)cc1)c1ccco1
",2.1848,0.733433073299,3.366667110883693
"CO[C@H](CNC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1
",4.1861,0.786646015167,2.4213438964154057
"C[C@H](Oc1ccccc1)/C([O-])=N/S(=O)(=O)c1ccc(Cl)cc1
",2.255,0.619807035873,2.8527308417252826
"CCc1ccc([C@@H](C)Nc2ncc([N+](=O)[O-])cc2Br)cc1
",4.4878,0.6096084534399999,2.676693110449671
"C[C@@H]1CCC[C@@H](CC(=O)NNC(=O)C(=O)NCc2ccc(Cl)cc2)C1
",2.32,0.5656978737030001,2.9056655009533188
"CC(C)[NH2+]Cc1cc(Br)ccc1OC[C@H]1CCCO1
",2.4787,0.869481454893,3.5442443221361826
"Cc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1C
",3.30724,0.808093428125,2.5215532137023033
"C[NH+]1CCN(CCCNc2ccc3nnnn3n2)[C@H](c2ccccc2)C1
",-0.1071,0.621306222088,4.139881296697878
"C[C@@H]([NH2+][C@H](C)c1cccc(OCC(=O)N(C)C)c1)c1ccccc1
",2.5392,0.847832935388,3.4583217054732707
"CC1=C[C@@H](C)[C@H](/C=N/[NH+]=C(N)N)[C@@H](C)C1
",-0.4354,0.259016226073,5.187665029873403
"Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
",2.53402,0.941089992127,2.4027426940999104
"Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c2c(C)noc2n1
",2.81134,0.729638066047,2.9570071652302268
"CC[C@H](NC(=O)N1CCCCC[C@H]1c1ccc(C)o1)c1c(C)nn(C)c1C
",4.71636,0.807332116454,3.3891498529883237
"Cn1cc(/C=C/C(=O)N2CC[NH+](C3CC3)CC2)c2ccccc21
",1.081,0.856205788549,3.5498090037430643
"Cc1c(C(=O)Nc2cccc(Cl)c2Cl)nnn1-c1ccc2ncccc2c1
",4.68302,0.519775898557,2.251580507292568
"COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCCCC2)ccc1Cl
",4.3688,0.7057014626639999,2.8113872978704113
"CCN(Cc1ccccc1)C(=O)[C@H](C)N1CCN(C(C)=O)CC1
",1.5877,0.8355858600049999,2.414558228508577
"CCOC(=O)C1=C(C)N=C(C)[C@@H]1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2)CC1
",2.3471,0.694259654382,2.9893928589865566
"CO[C@H](C)C(=O)Nc1cccc(N[C@H]2CC[NH+]([C@@H](C)c3ccccc3)C2)c1
",2.4903,0.703109918193,4.1365130008087725
"O=C1[NH+]=c2ccccc2=[NH+][C@H]1Nc1ccccc1
",-2.9346,0.548214973944,4.3274279308735375
"CCOCCCNC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.5369,0.733353432103,4.389909025269223
"N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC(c1ccccc1)c1ccccc1
",4.488580000000002,0.554346295311,2.162787986226565
"C[NH+](C)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3
",0.50488,0.916269897214,3.540673346638167
"CCn1cc[nH+]c1CC(=O)[C@H]1CSCCO1
",0.5657,0.7886584934209999,4.850759238575383
"CCOc1ccc(NC(=O)[C@@H]2CCC[NH2+][C@@H]2C)cc1
",1.3857,0.871312609192,3.6001040141619987
"Cc1csc([C@H](C)[NH2+]Cc2cnn(-c3ccccc3)n2)n1
",1.85682,0.7872430772419999,3.776706086055185
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Oc1cccc(Cl)c1
",2.3726,0.6677162225909999,2.8139048760574834
"O=C(Oc1ccc(N2CCCC2=O)cc1)c1ccc(-n2cccn2)nc1
",2.6133,0.533369548223,2.2560831331883584
"O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCCc1ccc(Cl)cc1Cl
",2.3855,0.5746770108899999,2.310822577222636
"COc1ccc(N(C(=O)C2CCOCC2)C(C)C)cc1F
",3.0023,0.8479427934199999,2.3028364586284558
"CC(C)OC(=O)[C@@H](C)N[C@@H]1N=NC(=S)NC1=O
",0.1091,0.565972113038,4.171462165298552
"C[C@@H]([C@@H](C)[NH2+]CC(=O)NC1CCC(C(F)(F)F)CC1)n1cccn1
",1.6333,0.82861516169,4.177453142692768
"Cn1cc(CCCNC(=O)Nc2ccc(N3CCOCC3)c(F)c2)cn1
",2.1501,0.776390976037,2.257979643309815
"CC(C)OCC[NH+]1CCN(Cc2c[nH]nc2-c2c(F)cccc2F)CC1
",1.4804,0.789062584078,3.9059263709605423
"CN(C[C@@H]1CCC[NH+]1C)C(=O)Cn1nnnc1CN1CCOCC1
",-2.3592,0.662086812672,4.2877465145383145
"O=c1[nH]c(Cc2ccc(Br)cc2)nc2ccccc12
",3.2764,0.7754588056180001,1.954791041426617
"O=C(/C=C/c1cc2ccccc2o1)N[C@H](CO)Cc1c[nH]c2ccccc12
",3.6471,0.447281637949,2.8525863842666297
"C[NH+](C)C[C@@H]1CSCCCN1C(=O)C1CCC1
",0.2651,0.803381936748,4.009532009552059
"CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
",1.4023,0.7051255688529999,2.1833342778463365
"CCCCC(=O)Cc1ccc(OC)nc1
",2.392,0.7189172609829999,2.0439012506720484
"CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccccc1F
",2.0048,0.767678817065,3.3732118730599288
"CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)OCCO3)cc1
",2.6002,0.7663056617489999,2.4128270712782243
"C[C@@H](Cc1ccccc1)n1c(=S)[nH]c2cc(Br)cnc21
",4.66009,0.667708126605,2.9016885019383274
"C[C@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccccc1Br
",3.0513,0.920734267073,3.3087831062921707
"C[C@@H](OC(=O)c1ccccc1Oc1cccnc1)[C@H]1CCOC1
",3.4557,0.774390646684,3.0390314299105885
"C[C@@H]1Cc2cc(C(=O)Cc3ccccc3Cl)ccc2O1
",4.0888,0.7649432657199999,2.442746801533469
"O[C@H](CSc1ccc(F)cc1)[C@H]1CCCc2cccnc21
",3.7938,0.845984913171,3.241220086613997
"CC1(C)CN(CCOc2ccc(S(C)(=O)=O)cc2)CC[S@@]1=O
",1.3118,0.814158140017,3.2143618127215015
"CC[C@H]1CCCCN1c1ncnc(Nc2cc(C)cc(C)c2)c1N
",4.18814,0.847430864511,2.8368980921039477
"CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)[C@@H]([O-])C1=O
",1.1352,0.438337231232,4.1642421243339856
"Cn1nc(C2CC2)cc1C(=O)N[C@@H](CC[NH+](C)C)c1ccc(F)cc1
",1.4423,0.805985855763,3.6200619994036938
"O=C1CCCN1C[C@H]([NH2+]Cc1cccc2c1OCO2)c1cccc(C(F)(F)F)c1
",2.8612,0.79539869947,3.661326101801104
"CC[NH2+][C@H]1CCC[C@H]1CCN1C[C@H](C)Cc2ccccc21
",2.8273,0.876545725202,4.214812687869878
"O=C(COc1cc(Cl)cc(Cl)c1)N1CCC([NH+]2CCCC2)CC1
",2.0419,0.898179670892,3.5138593533934133
"CN(C)c1cc(C(F)(F)F)cc(-c2cccc(/C=C/C(=O)[O-])c2)n1
",2.5965,0.8039842504449999,2.829255052510728
"Cc1ccc(NC(=O)NC(=O)[C@@H](C)N2C[C@H](C)O[C@H](C)C2)cc1
",2.14082,0.8985431250560001,2.996915145581782
"CCC[C@@H](C[NH3+])C(O)(CC)CC
",1.1957,0.631876799582,4.290068453667147
"COC(=O)C[C@@H](NC(=O)[C@@H](C)SC)C1CC1
",1.1958,0.723094940746,3.2616866961689635
"C/C(=C/C(=O)N[C@H](C)c1ncc(C)s1)c1ccc(F)cc1F
",4.01042,0.833551357515,3.0563379665676544
"CC(C)=CC(=O)Nc1sc(=S)c2c(c1C#N)CC[C@@H](C)C2
",4.3787699999999985,0.622616222718,3.3453815091652928
"C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1n[nH]c(=O)[nH]1
",1.4485,0.905251322058,3.8709366853478087
"CCC[NH2+][C@@H](c1cscc1Br)c1c(F)cccc1F
",3.8516,0.8193665345899999,4.172453901236328
"Cc1cccn2c(=O)c(C(=O)O[C@@H]3CCC[C@H]3n3cccn3)cnc12
",2.15002,0.686251093248,3.4392941273269457
"C[NH2+][C@H](Cc1ccnc2ccccc12)[C@@H]1CSCCO1
",1.4711,0.935407370788,4.102796854729485
"C[NH+]1CCC2(CC1)CC[NH+](C)C2
",-1.8003,0.450627551973,7.1530934046040215
"C=CCN1C(SCc2nc3ccccc3c(=O)[nH]2)=NN[C@H]1c1ccc2c(c1)OCO2
",2.946,0.606522312671,3.494040390370836
"C[C@H]1C[NH2+]C[C@@H](CC(=O)[O-])C1
",-1.6542,0.553371974373,5.789303612062915
"Cc1cccnc1Nc1ncnc(Nc2nccs2)c1N
",2.70592,0.677273724216,2.544624704921452
"COc1cccc(-c2nnc(S[C@H]3CCCC[C@@H]3O)n2N)c1
",2.0631,0.8424948757490001,3.163774764820574
"COc1cc(C[C@H]2NS(=O)(=O)c3ccccc3[C@@H]2O)cc(OC)c1O
",1.346,0.763582250045,3.4853629400359747
"NS(=O)(=O)CC1CC[NH+](CCOc2cccc3ccccc23)CC1
",0.802,0.823359544971,3.421738489608748
"O=C1CCCN1C(=O)CSc1ccc(C(F)(F)F)cn1
",2.3415,0.805259189412,2.388355515671158
"CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(CC)c2)c1
",2.7995,0.8485697838130001,1.7936659748969106
"CCC(CC)NC(=O)N(CC)Cc1ccc(C(=O)N(C)C)cc1
",3.1085,0.828627350787,2.1444496985321457
"CN(C)S(=O)(=O)c1cc(NC(=O)C2CCCCC2)ccc1Cl
",3.1091,0.9004816328309999,1.9367241264175248
"CCc1cccc(NC(=O)N(C)[C@H](C)CSC)c1
",3.4642,0.865755977259,2.7356648077432983
"COc1ccc(OC)c(/C=C\C(=O)c2cnn(C)c2)c1
",2.3334,0.619717661799,2.1684550811057233
"CN(Cc1ccc(C[NH3+])cn1)c1ccc(F)cc1
",1.599,0.898003790828,2.6809819418290197
"COc1cccc(C(=O)Nc2ccc(F)cc2F)c1OC(F)F
",3.8271,0.821996912613,1.9874892235232853
"C[C@H](C1CC1)N(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)C1CC1
",3.6475,0.746127310345,3.00817920192765
"N#CCCCSc1nnc(NC2CC2)s1
",2.50828,0.610436739111,2.607793226138444
"O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1
",3.5856,0.679225058236,1.8509292072355132
"Cc1cc(C(=O)COc2cccc(Oc3ccccc3)c2)c(C)n1[C@H]1CCS(=O)(=O)C1
",4.51854,0.48408448258,2.7888083479483288
"C[C@@H]1C[C@]2(C[NH+]=C(N)N2CC2CC2)CS1
",-0.6285,0.686829304238,5.649230454499952
"COCc1ccc(-c2ccc(OC3CCN(C(C)=O)CC3)cc2)cc1
",3.8897,0.802363548044,1.9428877746381783
"O=C(C1CCOCC1)N1CCC[C@H](CCc2ccnc(Nc3ccccn3)c2)C1
",3.818,0.78189220408,2.9248994772348595
"CN1CCc2ccccc2[C@@H]1c1cc[nH+]cc1
",2.0780000000000003,0.7292076442669999,3.7702819604522233
"Cc1cccc2nc(C(=O)N3CCC[C@@H](N4CCN(c5ccc(F)cc5)CC4)C3)cn12
",3.20862,0.641697280062,2.852948312983294
"Cc1n[nH]c(C)c1[C@H]1CCC[NH+]1CC(=O)N(CC(C)C)CC(F)(F)F
",1.7932400000000002,0.8175688648649999,4.698146567051398
"CC[C@@H]([NH3+])Cc1ccc(N2CCC(C)(C)C2)c(C)c1
",2.79432,0.882006923027,3.4917336712486104
"Cc1cc(C(=O)N2CCN(Cc3cc(F)c(O)c(F)c3)CC2)on1
",1.92482,0.932115348007,2.3786456627730264
"Cc1cccc(NC(=O)CN2CCc3cc(F)ccc3C2)c1
",3.13092,0.931400784055,1.8599365439999431
"COc1ccc(NC(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)cc1
",2.6176,0.8655929017749999,2.0908853498890174
"O=C1COc2ccc(C(=O)COC(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1
",1.2209,0.456536933783,3.2729433847089577
"CC[NH+]1CCC[C@H]1CN(C)C1(C[NH3+])CCSCC1
",-0.5069,0.7359555766439999,5.737169742481582
"Cc1cccc([C@H](C)CNC(=O)CN2CCCOC2=O)c1
",2.05702,0.906787359062,2.689331306736145
"CCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cn1
",2.84199,0.750144648001,2.2251943896629385
"CC/[NH+]=C(/NCc1ncc(C)s1)N1CC[C@H](C[NH+]2CCCCC2)C1
",-0.61168,0.510468789907,5.023291479304981
"O=C(Nc1ccc2nc(C3CC3)oc2c1)c1n[nH]c2c1CCC2
",3.1693,0.7670714416709999,2.527421747715509
"C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2cc(Br)ccc2-n2cccn2)c1
",4.4816,0.588926016737,2.89125216414792
"CC[C@H](NC(=O)[C@H](C)c1cccc(F)c1)c1nc(C(F)(F)F)cs1
",4.672,0.7525262464560001,3.2394096892231605
"CS(=O)(=O)NC1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
",0.5163,0.596747904902,2.31017126552848
"CCOCCN(C)C(=O)Nc1ccc(-c2nnc(C)o2)cc1
",2.54522,0.827945146705,2.212468270338121
"[NH3+][C@H]1C=C[C@H](C(=O)N2CCN(Cc3ccco3)CC2)C1
",0.1104,0.8182888529369999,3.809887134817601
"C[C@H]1[NH2+]CC[C@@H]1C(=O)N[C@@H](CC(=O)[O-])c1cccs1
",-0.9828,0.7639416376420001,4.827107625276152
"CN([C@@H]1CCSC1)[C@@H](C[NH3+])c1cc(Cl)c2c(c1)OCCO2
",1.8315,0.921523617553,4.072639973120931
"C[C@H](CNC(=O)[C@@H]1Cc2ccccc2O1)N1CCc2ccccc21
",2.5575,0.938564172408,3.0009971786568035
"COc1ccc(NC(=O)[C@H](C)[S@](=O)Cc2cc(C)on2)cc1
",2.26752,0.8838715012080001,3.0993119292954443
"Cc1cccc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)c1
",2.64432,0.870401995678,3.196820423274328
"Cc1ccc([C@@H](C[NH3+])N2CCO[C@H](C#N)C2)cc1
",0.5024,0.861534306149,3.9293833171422166
"O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCCC1
",2.0333,0.8617401842669999,2.5537137029636767
"O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccnnc1
",3.3234,0.916340003439,2.295415664879064
"CCC(O)(CC)CNC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
",-0.4896,0.602786562957,4.602081767709478
"CCN(C)[C@H](C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1)c1ccccc1
",3.0893200000000003,0.668112824423,2.7109708908992385
"CCc1nn(C)cc1CNC(=O)C[C@@H](C)c1c(C)n[nH]c1C
",2.1324400000000003,0.861288265798,3.3190664281061157
"COc1ccc(CCNC(=O)C2CCN(c3ncnc4onc(C)c34)CC2)c(OC)c1
",2.51872,0.615153395267,2.4653750951322166
"CC(C)c1cccc(NC(=O)C2CCOCC2)c1
",3.1751,0.877780103057,1.8586561499738143
"Cc1ccc(NC(=O)C(=O)NCCCSc2nnc(N)s2)cc1
",1.66582,0.418154420688,2.232447228595136
"Cc1ccc(-n2cnnn2)cc1NCC(=O)N1CCc2sccc2C1
",2.02902,0.77951774339,2.5728074005602046
"C[C@@H]1CCCC[C@@H]1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O
",2.6315,0.803419580267,3.0445199458665133
"O=C(c1ccccc1Br)N1CCN(c2nccn2-c2ccccc2F)CC1
",3.7363,0.619079357149,2.217743121601334
"COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(OC)cc3OC)C2)cc1
",4.1549,0.8125130785570001,2.6900660323164907
"CC(C)(CCO)CNc1cc(C#N)c2ccccc2n1
",2.92698,0.86758583006,2.5476913448419864
"C[NH+](C)CC(=O)Cc1ccsc1
",0.0042,0.7189296071699999,3.8837191837854608
"CCN1CCO[C@@H](CN2CCCc3c(N)cccc32)C1
",1.7421,0.859803222051,2.9209570625972674
"CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(C(N)=O)cc2)c(Cl)c1
",3.0492,0.708345928562,1.9572920388522268
"CC1=C(/C=C/C(C)=N/NC(N)=[NH2+])C(C)(C)CCC1
",1.1085,0.40316063327,3.6637240798380692
"COC[C@@H](C)NC(=O)NCCC(=O)Nc1ccc(C)cn1
",1.05272,0.710204259541,2.5615695030226155
"CCc1cc(N[C@@H](CO)Cc2c[nH]c3ccccc23)ncn1
",2.5358,0.652190370858,2.8576391684907314
"COC[C@H](C)[NH+]1CCN(Cc2cc(C#N)n(C)c2C)CC1
",-0.0594,0.8514025396510001,4.429709290821025
"CC[C@](C)(NC(=O)NCc1ccco1)C(=O)[O-]
",-0.0026,0.777347672778,3.248934535703059
"Cc1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c(Br)c1
",3.77502,0.814311282199,2.113388487112866
"Cc1noc(C)c1COc1ccc(CN2CCN(C(=O)[C@@H](C)O)CC2)cc1
",1.89544,0.838273809527,2.627078223040781
"Cc1cc2cc(OC(C)C)ccc2[nH]1
",3.26352,0.7575235186139999,2.0446652010767536
"CCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
",1.215,0.904155772552,2.2455325798881542
"Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(-c4cc(C)nn4C)o3)C2)cc1
",2.1263400000000003,0.641658685285,2.9604513368559733
"Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ncnc4sccc34)cc2)cc1
",4.59282,0.5089832085980001,2.166144896749264
"COCCNC(=O)C[NH2+]Cc1cccc(C)c1
",-0.17898,0.667436688171,3.0379011972251715
"CSC[C@H](C)[NH2+]Cc1csc(N(C(C)=O)c2ccc(F)cc2)n1
",2.7817,0.826800617693,3.7934123150470382
"N#Cc1ccc(S(=O)(=O)CCN2CC=C(c3ccccc3Cl)CC2)cc1
",3.774680000000001,0.760869736988,2.3883617139958857
"O=C(c1cc(F)ccc1F)N1CCC[C@@H]1CN1CCOCC1
",1.9016,0.859958167231,2.58439346107315
"CN(C[C@H]1CCCO1)C(=O)NCC(=O)N1CCc2ccccc21
",1.3961,0.922457279043,2.728868018718368
"CCC(C)(C)C(=O)N[C@@H](C)CCCC(C)C
",3.7536,0.68424408301,2.717404641952493
"C[C@@H]1C[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2)C(=O)N1c1ccccc1
",1.80698,0.818652713671,3.056595674850672
"C[C@@H]([C@@H](C)[NH2+]C[C@H](O)c1ccc2c(c1)OCO2)n1cccn1
",0.8583,0.842941535819,4.258204224300199
"Cc1cc(NCCNc2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)c1C#N
",4.0998,0.28235013613800003,2.535565570270066
"COc1ccc2cc(CNC(=O)NCCC(C)C)ccc2c1
",3.6937,0.830884243265,1.86595710408502
"CCOc1ccccc1NC(=O)CNc1cccc(S(C)(=O)=O)c1
",2.5394,0.8017395770739999,1.8534321151266424
"CC(=O)Nc1cccc2c1CCN(CN1C(=O)C(=O)c3cccc(F)c31)C2
",2.3292,0.8467864943089999,2.497354706777294
"CCCC[NH+]1CCC(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)CC1
",-1.2605,0.601633779009,5.175839152128784
"C[C@H](NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1)C(=O)Nc1ccccc1
",1.7122,0.7811787373729999,2.9871747834355418
"CCn1c(=O)c(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)nc2ccccc21
",2.82632,0.680881859622,2.130361356793271
"COCc1cccc(N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1
",3.6894,0.7683210849600001,2.532317693091196
"CC(=O)NCc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1
",1.9429,0.72637308118,2.103872390022796
"Cc1cccc(OC(F)F)c1NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
",4.03512,0.478999855829,2.3188829238919126
"Cn1nccc1CNC(=O)c1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1
",1.5659999999999998,0.8453092508519999,2.385493256842544
"CC(C)Oc1ccc(C(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)cc1
",3.5619,0.7629076783600001,2.7274543140617027
"C=C1C=C(C)[C@H](CNC(=O)c2ccccc2CN2C(=O)CNC2=O)C(=O)N1
",0.6742,0.6760247449500001,3.4006247250650725
"Cc1cc(C)c(CNC(=O)N2CCCN(C(=O)C(C)C)CC2)c(C)c1
",3.01176,0.905720835629,2.195652367398361
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNS(=O)(=O)c2cccc(F)c2)cc1
",3.04592,0.709190949096,2.619561154833745
"Nc1cnc(N[C@@H]2C[C@H]2c2ccccc2)c(Br)c1
",3.3943,0.895520713263,3.062733908858192
"CC1(C)CCC[C@H]1NC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1
",3.2956,0.758325956682,2.7988743483248086
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)OCC(F)(F)F)cc1
",2.59152,0.800376176416,2.7026679665676543
"CC(=O)Nc1ccc(C(=O)COc2ccc(C(N)=O)cc2)cc1
",2.0056,0.801022111468,1.6925025133584484
"C[C@H]1CCCN(C(=O)/C=C/c2cccc(C#N)c2)C1
",2.82998,0.756426868202,2.6120468862387494
"Fc1ccccc1COc1ccc2c(c1)OCO2
",3.1334,0.821174806488,1.7508705783866887
"C[C@H](Nc1ncnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1
",4.1514,0.707934532584,2.3878196917113854
"CN(CCc1ccccc1)C(=O)c1csc(C#CCO)c1
",2.4066,0.881021811275,2.479970543509093
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1cccc(F)c1)c1cccs1
",0.9465,0.745376451778,4.270368115582022
"Cc1nc(N(C)C)ncc1C(=O)Nc1cccc(Br)c1
",2.8658200000000003,0.929996010131,2.117318312873955
"C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2N1
",3.6064,0.8495272921320001,2.644221006866521
"COc1ccc(/C=C/[C@H]2[C@H](S(=O)(=O)NCc3ccc4c(c3)OCO4)CON2C)cc1
",2.1709,0.71994776257,3.5316417449976165
"Cc1ccnc(NC(=O)CCNS(=O)(=O)c2cccc(Br)c2)c1
",2.45962,0.782270522326,2.07630924412768
"COC(=O)c1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1
",3.169,0.6048179007100001,3.768107013416236
"O=C(NCc1ccccc1F)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
",4.0535,0.8183171738070001,2.401235826979436
"COc1cccc([C@@H](Cl)c2ccc(F)c(C)c2)c1
",4.47092,0.71115984869,2.35751634306512
"Cc1ccc(C)n1-c1ccc(C(=O)NC[C@H](C)C[C@H](C)O)cc1
",3.2309400000000004,0.846393381671,2.9302593124757834
"CCc1nnc(NC(=O)c2cn(CC(C)C)c3ccccc23)s1
",3.9635,0.744334431361,2.2592597729738344
"CCc1nn(C)c(OC)c1C[NH+]1CCn2c(nn(C)c2=O)C1
",-1.515,0.7892205329549999,4.6104955327719415
"CO[C@H]1CCCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)C1
",2.0957,0.92614626527,2.732531853633402
"CCn1cnnc1CN1CC[C@]2(CCCN(CCOC)C2=O)C1
",0.7589,0.7868588004979999,3.7040962644629
"COc1ccc(C2=NN(C(=O)CSc3ncccn3)[C@H](c3ccc(C)cc3)C2)cc1
",4.26362,0.423922456569,2.743597262808743
"Cc1ncc(C(=O)N2CCC(C)(C)C2)c(Br)c1Cl
",3.67802,0.764914677164,2.8028654259919143
"Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1
",0.3557,0.711881968241,3.6503191426474904
"Cc1cc(CNC(=O)Cc2ccccc2Cl)c(C)o1
",3.4087400000000003,0.911773221718,2.007950249765445
"CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2)n2nnnc2N1
",1.9957,0.764561010936,3.0223766464005326
"CCOc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1ccc(NC(C)=O)cc1
",4.8164,0.633830854814,2.483255637306096
"CCCOc1ccc(C(=O)Nc2c(C)[nH+]c3scc(C)n3c2=O)cc1
",2.83304,0.756773373749,3.084581785627192
"C[C@@H](CNC(=O)/C=C/c1cccc(C#N)c1)Sc1ccccc1
",3.86848,0.627838725873,2.740784102634452
"CC[C@@H]1CCCC[C@@H]1NC(=O)c1ccnc(SC)c1
",3.5021,0.8377591739040001,3.0474091423671283
"COC[C@H]1CCCN1C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
",3.6396,0.804117740892,3.1207713245109487
"CC[C@@H](C)NC(=O)CCc1ccccc1
",2.5339,0.784680709273,1.9133076182947024
"CSc1ncc(C(=O)N2CC[C@H](C)[C@H](O)C2)n1-c1ccc(F)cc1
",2.5762,0.8635258395799998,3.1947157353240168
"NC(=O)c1ccccc1OCCC[NH+]1CCN(c2ccccc2)CC1
",0.9595,0.7490506694910001,3.044227210886864
"O=C(NC[C@](O)(c1ccccc1)C1CC1)Nc1ccc2c(c1)OCO2
",2.8346,0.776417621427,2.772698537865232
"Fc1cccc(F)c1Cc1nnc(C[NH2+]C2CC2)o1
",1.1644,0.894425878531,3.442354071729646
"CC[C@@H](C)N(C)C(=O)Nc1cc(-c2ncco2)ccc1C
",3.91222,0.896264337996,2.851252526895294
"CN(Cc1cnn(C)c1)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1
",4.8886,0.649487014858,2.257538013372184
"N#Cc1c(F)cccc1Nc1ccc(F)cc1Cl
",4.23348,0.845480414451,2.0352277336842235
"CC(C)n1cnnc1[C@@H]1CCC[NH+]([C@@H]2CCCN(CC(F)(F)F)C2=O)C1
",1.1746,0.8717941123440001,4.880568323610071
"O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
",4.1513,0.58279265328,2.2781243514537657
"C[C@H](c1ccccc1O)N(C)C(=O)c1ccc(Br)cc1N
",3.5701,0.812581797456,2.6243977034972765
"C[C@@H](Nc1nc(-c2ccncc2)nc2c1cnn2C)c1cc(F)cc(F)c1
",3.8766,0.574484853747,2.959331330459678
"CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(-c2ccc(Br)cc2)o1
",5.6101,0.6065124331889999,3.4667421727514713
"COc1ccc2c(c1)C=C(C(=O)N[C@H]1CCC(=O)NC1)CO2
",0.8658,0.881761889718,3.005307746787434
"COc1ccc(C)cc1CN(C)C(=O)c1sc(-c2ccccn2)nc1C
",4.10274,0.655525689511,2.24003834088621
"C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(Cn3ccc(C(F)(F)F)n3)CC2)C1
",2.1719,0.844242435143,3.2362404116927763
"COc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3cc4c(cc3s2)OCCO4)cc1
",2.2575,0.62683363574,3.0453386123446315
"O=C(Nc1cccc(F)c1)C(=O)N1CCN(c2cc(F)ccc2F)CC1
",2.3912,0.8343650329350001,2.073721375659657
"Cc1n[nH]c2cc(NC(=O)CNC(=O)NCc3ccco3)ccc12
",1.90222,0.576623466608,2.352127118371289
"CCn1cc(C[NH+]2CC[C@H](CNC(=O)c3cnccc3C)C2)cn1
",0.44122,0.8258081672650001,4.276236146645337
"Cc1cccc(CN2CCC[C@@]3(CCN(c4cc[nH+]c(CO)c4)C3)C2=O)c1
",2.32052,0.904715389618,4.198266423203366
"CCCCCN(C(=O)c1nnn[n-]1)C(C)C
",0.8696,0.680612423829,3.676576447376304
"Cc1noc(C)c1[C@@H](C)CN[C@H](C)c1ccc(C(C)C)cc1
",4.86914,0.7909375956229999,3.0853427867985976
"O=C(CNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1)c1ccccc1
",4.7241,0.343182661665,2.337618056208864
"C[C@H](NC(=O)c1c[nH]c2nccc(Cl)c12)C(=O)Nc1ccccc1
",2.9733,0.674197842938,2.6418098568098305
"CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1
",4.18228,0.836223033356,2.322141542118045
"O=C(COCCOc1ccccc1)N1CCc2cc(F)ccc2C1
",2.806,0.7602491400329999,2.01048115563837
"O=C(c1cccnc1)N1C[C@H](c2ccc(F)cc2)[C@H]2C[NH+](Cc3ccncc3)CC[C@H]21
",2.3289,0.709938574568,4.3616117907557355
"C[C@H](NC(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1Cl
",3.6806,0.8645743219750001,2.61785335742686
"Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@@H]1CCCN(c3ncccn3)C1)C2
",2.42974,0.9000519681029999,3.201188527544536
"CCNS(=O)(=O)[C@H]1CCN(Cc2nnnn2-c2c(C)cccc2C)C1
",0.79274,0.8279935241240001,3.1812655158872096
"Fc1ccc(F)c2c1CCN(Cc1nnsc1Cl)C2
",3.028,0.8442409975390001,2.7437874050629785
"CCN(C[C@@H]1CCOC1)C(=O)NCc1ccc([S@](C)=O)cc1
",1.992,0.874996804165,3.2234723897762647
"C[C@@H](NC(=O)CC[C@H]1NC(=O)NC1=O)C12CC3CC(CC(C3)C1)C2
",1.6957,0.674588781652,4.550018891189287
"COc1ccc(N2C[C@H](C(=O)N3CCCSC[C@@H]3C[NH+]3CCCCC3)CC2=O)cc1
",1.4509999999999998,0.773086992111,4.126924152005204
"CCC[NH2+][C@@H](CC)c1nnc(-c2cscc2C)s1
",2.99952,0.8755992715019999,4.470218044422586
"N#C[C@H](c1ccccc1)N1CCN(C(=O)CCN2C(=O)CCC2=O)CC1
",0.93458,0.74561258831,2.8025042859547455
"CCSCc1ccnc(NCc2sccc2OC)c1
",4.0169,0.806339900041,2.6692349575105325
"CC(C)c1ocnc1CN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1
",4.6529,0.7613514322480001,3.4948669885718338
"CC1CCC(NC(=O)N2CCC[C@H](C)C2)CC1
",3.0066,0.74017800498,2.5033225373753005
"CCCCn1c(SCC(=O)N(C)c2ccccc2)nc2ccccc2c1=O
",3.9517,0.443581967359,2.0633681196801774
"CCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
",3.0719,0.7682569700399999,1.8073791123354963
"COc1ccccc1NC(=O)Nc1nnc(N2C[C@@H](C)C[C@H](C)C2)s1
",3.673,0.844945928768,2.9917562887570632
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",3.051,0.917677862712,4.127525172106951
"Cc1cc(C)cc(NC(=O)C2CCC(C/N=C3\C(=O)C(=O)[C@H]3N3CCOCC3)CC2)c1
",2.34194,0.7327066606559999,3.2536614948014764
"C[C@@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(F)cc1F
",2.2712,0.850403107141,4.129834900852623
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",4.525519999999998,0.5411504416390001,2.672587720947373
"C[C@@]1(C(=O)NCc2ccccc2)CCCN(C(=O)c2ccco2)C1
",2.8383,0.932951211689,2.6183378815983414
"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1csc([N+](=O)[O-])c1)n2CC(C)C
",2.9791,0.486001582618,2.8430342778463373
"C#Cc1cccc(N(C(=O)c2cnc(-c3ccccc3)nc2)C(C)C)c1
",4.1801,0.642694496994,2.3885525663867373
"COc1ccccc1O[C@H](C)CNC(=O)Nc1ccncc1
",2.6792,0.856635457207,2.397353900633588
"Cc1nn(-c2ccccc2)c2sc(C(=O)NCC(N)=O)cc12
",1.6105200000000002,0.773029047635,2.1777456896929603
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",3.32012,0.724901888075,3.0345581898927154
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",1.43452,0.8288384842659999,3.850019932526832
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",4.8703,0.7740998183519999,3.3685012117128483
"Cc1oc(-c2cccs2)nc1C(=O)N1CCc2sccc2C1
",3.97152,0.6893136449289999,2.5285221552636803
"N#C[C@]1(NC2CC2)CCC[C@H](Sc2cccs2)C1
",3.79718,0.882192014126,3.996361423651092
"COC(=O)c1sccc1S(=O)(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C
",3.20742,0.605815424274,2.8766123138837205
"C/C(=N/NC(=O)CNc1cccc(Cl)c1C)c1ccco1
",3.19372,0.648577134196,2.2630159802757177
"CCOC(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1
",2.3038,0.865204424559,2.4095403238006745
"Cc1ccc2c(c1)CCN2C(=O)C1CCC(F)(F)CC1
",3.70962,0.745623528936,2.440146289896932
"CC(=O)N(CC[NH+](C)C)C1CC[NH+](CCc2ccccn2)CC1
",-1.3356,0.690410884356,4.4710316072933605
"N#Cc1cccc(C[NH+]2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)c1
",1.21638,0.918820674265,5.201895027661593
"Cc1ccc(C(=O)n2ccnc2)cc1C
",2.18844,0.70899097757,2.069279272650069
"C[C@@H]1C[C@H]([NH3+])CN(CC(=O)N(C)Cc2ccc(Cl)s2)C1
",1.3122,0.920632248061,3.8214895606676142
"CCc1onc(C)c1NC(=O)N1CCO[C@H](c2cccs2)C1
",3.21232,0.927997039192,3.3550747797544678
"O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",4.3982,0.724440517685,2.0294699215212244
"C=CCNC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
",0.9022,0.797180233956,2.1300288516922503
"Cc1ccc(-c2csc(-n3[nH]c(C)c(CC(=O)Nc4ccc(Br)cc4)c3=O)n2)cc1
",4.84964,0.407548806729,2.4174631730096827
"Cc1cccc(NC(=S)N2CC[NH+](C)CC2)c1C
",0.83054,0.7449110678740001,3.438568656761146
"C[C@@H](NC(=O)NC1CC[NH+](CC(=O)N(C)C)CC1)c1ccncc1
",-0.4227,0.709979057948,3.9398327750241884
"COc1ccc(Br)c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
",4.8406,0.638450539044,2.185840160047277
"CC(C)[C@@H](C)NC(=O)COC(=O)C1=c2ccccc2=[NH+]C(=O)C1
",-1.8283,0.664502261832,3.8179988878492366
"CN(CCC#N)C(=O)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1
",3.3114800000000004,0.824494597914,2.4834668405722464
"Cc1cn2c(=O)cc(COc3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3)nc2s1
",4.04942,0.456386698238,2.7714181833376585
"COCCNC(=O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
",3.2891,0.650610844766,1.7462867724713345
"COc1ccc(C(=O)N2CCN(C(=O)CN3CCOC3=O)CC2)cc1
",0.4318,0.8059685876289999,2.0697387768050284
"O=C(OCCNc1ncccn1)c1cnn(-c2cccc(Br)c2)c1
",2.6937,0.514432653595,2.37781170508892
"O=C(CCc1cn2ccccc2n1)N(Cc1ccccn1)C[C@@H]1CCCO1
",2.8697,0.641840832527,2.9527113404496887
"CCCOCCO[C@@H]1CCCC(C)(C)[C@@H]1O
",2.3692,0.712474537926,3.424347835030101
"Cc1cc(F)ccc1[C@H](O)[C@H]1CCOC2(CCCCC2)C1
",4.29702,0.844202720773,3.7870768901941383
"C[C@@H]([NH+]1CCC(CCC(=O)[O-])CC1)C1(C)CC1
",6.66133814775e-16,0.754904848652,5.058307779850216
"COc1cc(C[NH+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)c(Cl)cc1O
",2.5934,0.703694726665,4.095372395498445
"Cc1cccc(OC[C@@H](C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c1
",3.29112,0.7433220083740001,2.8334281183461822
"Cn1cnnc1CNc1nc2ccc(Cl)cc2s1
",2.6903,0.797391017076,2.3891822898972404
"O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)[C@@H]1COc2ccccc21
",3.3711,0.7906364312999999,3.142774124246273
"CSCc1c(C(=O)Nc2cc(C)nn2-c2ccccc2F)oc2ccccc12
",5.18132,0.486472869567,2.414472929278048
"Cc1cc(C(N)=O)ccc1NC(=O)C[C@@H]1C[NH2+]CCO1
",-0.61528,0.713446767193,3.558069415761345
"C[C@H]1CCC[C@@H](N[NH+]2CCN(C)CC2)C1
",-0.1,0.686865606332,4.703376859685883
"CNC(=O)Cc1ccc(N[C@@H](C)C(=O)Nc2cc(F)ccc2F)cc1
",2.6924,0.749189067607,2.414690093049177
"C[C@@H]([C@H](C)C(=O)[O-])S(C)(=O)=O
",-1.1945,0.575056397304,4.211623848749306
"COc1ccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccccc3)c3ccccc23)cc1
",5.24388,0.338098397014,2.1121898574485516
"C[C@H](C(=O)Nc1ccn(Cc2ccccn2)n1)c1ccc2ccccc2c1
",4.2218,0.559037457143,2.665184826330893
"COc1ccc([C@@H](NC(=O)[C@@H](C)c2cccs2)C2CC2)cc1
",4.1277,0.837109144013,2.95015824585567
"CCOc1ccc(O[C@@H](C)C(=O)N2CCC(c3cc4ncccc4c(=O)[nH]3)CC2)cc1
",3.4953,0.643860328146,2.885967880831176
"O=C(NCc1ccc2c(c1)OCCCO2)N(Cc1ccco1)C[C@H]1CCCO1
",3.3317,0.809426837835,2.875326556267842
"O=C([O-])[C@H](CCSc1ccccc1)Cc1ccccc1Br
",3.5401,0.68929019436,2.9358805375053745
"CCOc1c(Cl)cccc1NC(=O)NCc1nnc2n1CCC2
",2.5981,0.877273116186,2.3696656470997084
"COc1ccc([C@@H](C)NC(=O)c2cc(C)n(C3CC3)c2C)c(OC)c1
",3.94804,0.8352652529260001,2.5810751215756387
"C[C@H]1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)[C@@H](C)C1
",2.9278,0.87253903115,3.036057704831385
"C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nncn2-c2ccccc2)C1
",2.8639,0.8029303377760001,2.9426782934947653
"CCOC(=O)[C@@](O)(CC)[C@@H]1CCCC[C@@H]1C
",2.5169,0.750954940204,3.6575778730010025
"Cc1ccc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
",3.95624,0.5544756639199999,2.6738612772252406
"CC(C)c1ccc([C@H]2Nc3c(C(=O)NC[C@@H]4CCCO4)cccc3[C@H]3C=CC[C@@H]32)cc1
",5.5453,0.612054865191,3.6219575557599617
"Cc1nc(C)c(C(=O)N2CCC[C@H](NC(=O)c3ccc(C(F)(F)F)nc3C)CC2)o1
",3.43836,0.798575035173,3.0586369535637417
"CC1CCC(NC(=O)C(=O)Nc2cccc(-c3nncn3C)c2)CC1
",2.1155,0.8402730450049999,2.3471435438689507
"Brc1cc(OC2CCC2)ccn1
",2.7754,0.721577998834,2.360624366837701
"C[NH2+]CCc1cn(CCSc2ccccc2)cn1
",1.4111,0.7736785088950001,3.2804316814345853
"O=C(NCC(=O)N1CCCCC1)N[C@@H](c1ccccc1)c1ccc(F)cc1
",3.2268,0.836825297788,2.4134787368993926
"CCOc1ccc(F)c(C(=O)Nc2ccc(F)c(C)c2)c1F
",4.06332,0.890583616278,1.9896210494944488
"C[NH+]1CCN(C(=O)c2ccccc2OCC(N)=O)CC1
",-1.4788,0.746607614613,3.166656454732097
"Nc1ncc(CO[C@@H]2CCOC2)s1
",1.0308,0.802334761091,3.3085221731549064
"Cc1nc(N2CCC[C@@H]2C(=O)NCCC2=CC[C@@H]3C[C@H]2C3(C)C)nc2cc(S(C)(=O)=O)ccc12
",3.80922,0.610452851466,4.518660226626611
"O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1cccc(C(F)(F)F)c1
",4.8617,0.537702255733,2.347881422435288
"CCCn1ccnc1Cn1ccnc1-c1ccoc1
",2.7979,0.7005192462700001,2.7148074600080343
"O=C1O[C@H](C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc21
",1.9692,0.607105159042,3.06806840920134
"C[S@](=O)c1ccc(CNC(=O)c2c(Cl)cccc2Cl)cc1
",3.6608,0.897075651418,2.53428064360617
"C[C@@H]1CCCC[NH+]1Cc1c(O)ccc2c1O/C(=C/c1cccs1)C2=O
",3.0272,0.822333199428,4.400349896557713
"COc1cc2c(c(C[NH+]3CCC(OC(C)=O)CC3)c1)O[C@H](C)C2
",1.129,0.856024892203,4.164495861644672
"Cc1ccc(F)cc1NC(=O)c1n[nH]c2c1CCc1ccccc1-2
",3.87512,0.7281791964,2.2346435063311545
"C[C@@H]1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1
",1.5932,0.7995575603120001,3.993500765229348
"COc1cccc(C[NH+]2CCC[C@H](c3ncc[nH]3)C2)c1OC(F)F
",1.9822,0.851343991911,4.403321765374433
"c1cn(Cc2ccc(-n3ccnc3)cc2)cn1
",2.1171,0.6854022184309999,2.171778799035128
"C[C@@H]1CC[NH+](Cc2ccc([N+](=O)[O-])c(O)c2)C[C@@H]1C
",1.3612,0.6472284780399999,4.695386742167969
"CC1(C)CCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)OCCCO2
",2.4813,0.815184948194,2.9584897210632235
"Cc1cc(NC(=O)CC(C)(C)CC(=O)[O-])ncc1Br
",1.64732,0.8983631608949999,3.0033904819860564
"Cc1ccc(/C=N/C(C)C)cc1
",2.82232,0.5873663478059999,2.0896268760931527
"CC[C@H](C(=O)NCCC1=CCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
",4.15684,0.545547413477,3.1902974422248485
"O=C1CCCN1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
",2.245,0.7437612309039999,2.4139906188026785
"[NH3+][C@@H]1CCC[C@@H](Nc2cc(Br)ccc2Br)C1
",3.1766,0.833936306309,3.7871317511140177
"CCNc1cc(N2CCN(C(=O)Nc3ccccc3OCC)CC2)nc(C)n1
",2.96962,0.789046654787,2.2503492754318923
"CNC(=O)C1C2CC3CC(C2)CC1C3
",1.8047,0.680490101381,3.647167130157394
"Cc1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1NC(=O)C1=CSCCO1
",3.53432,0.7431588189020001,2.4417478483504933
"Cc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4)c3n2)o1
",1.77612,0.595379156107,2.490620900315321
"CCOCc1ccccc1CNC(=O)N1CCC[C@H]1c1cccc(OC)c1
",4.2784,0.7611463241390001,2.561126665893473
"COc1ccc(Cn2ccc(=O)c3sccc32)cc1[N+](=O)[O-]
",3.0281,0.541526852873,2.463997054457229
"CC[NH+]1CCN([C@H](C)C(=O)Nc2ccccc2)CC1
",0.234,0.8350213056910001,3.5369622708541315
"C[NH2+]C[C@@H](Cc1ccccc1)c1cccc(C)c1
",2.51452,0.825662650583,3.0455874318225167
"CCn1nnnc1-c1cccc(NC(=O)Nc2cn[nH]c2)c1
",1.7271,0.6836658822249999,2.4487769629559875
"O=C(c1ccc(Cl)cc1O)N1C[C@@H](C[NH+]2CCCCC2)[C@@H](CO)C1
",0.7949,0.761976269199,4.286366532244394
"COC(=O)c1oc(Cn2c(COc3ccccc3)nc3ccccc32)cc1C
",4.35162,0.448454818917,2.232128912184031
"CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O
",-0.9087,0.511520362735,4.261446155770959
"COC(=O)c1cc2n(n1)CCN(CC1=Cc3cccc(OC)c3OC1)C2
",1.9699,0.785777394377,2.8540787202328914
"CC(=O)N1CCN(C(=O)[C@H](C)Nc2cccc(COC(C)C)c2C)CC1
",2.41112,0.845336404967,2.787794315529281
"Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
",1.6064,0.836871424438,2.225265741671148
"O=C(C[C@H](O)c1ccccc1)N1CCOCC12CCCC2
",2.2817,0.930245933311,3.5415355125861456
"CN(CCc1ccccc1)C(=O)c1cccc(-n2ccnc2)c1
",3.187,0.715258690057,1.995907166774064
"Cc1cc(NC(=O)[C@H]2CCCC[NH+]2C)cnc1Cl
",1.04912,0.7986956351469999,4.36605224021914
"c1ccc2c(c1)SC[C@@H]2C[NH+]1CCCCCC1
",2.3348,0.8425246745039999,4.3069814174657965
"COc1ccc(F)cc1NCc1ccccn1
",2.8414,0.8734702659810001,1.753945702719678
"O=C(Nc1cccnc1)c1ccc(Oc2nccs2)cc1
",3.5827,0.7793656096439999,2.0712577643527648
"CCc1nc(N(C)C[C@@H]2CCC[NH+]2C)sc1C[NH2+]C
",-0.488,0.768821108196,5.593274018999928
"CCc1nn(C)cc1CNC(=O)c1ccc(C#N)cn1
",1.17918,0.914140784991,2.526892443743087
"COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)CCC3)[NH+](C)C)cc1
",1.7995,0.8487054184299999,3.2240307968034774
"CN(Cc1nc2ccccc2o1)Cc1cc(O)ccc1Br
",3.9279,0.750943908265,2.30394438966294
"Cn1cc(C#N)cc1C(=O)N[C@H]1CCN(CC(F)(F)F)C1
",1.26318,0.924715255131,3.1454430476268307
"CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1nnc2ccccn12
",3.6635,0.6972801717110001,3.1343567062198634
"CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C)C2)c1
",1.2342,0.913707601998,2.544542581952268
"COC[C@@](C)(O)CNS(=O)(=O)c1cc(F)ccc1OC
",0.51,0.781883301724,2.7617886776315497
"Cc1ccc(-c2nnc(SCc3csc(CC(=O)Nc4ccccc4C)n3)n2C)cc1
",5.02894,0.3842496067890001,2.278578033766616
"COc1ccccc1S(=O)(=O)NC[C@H](c1ccccc1)[NH+](C)C
",0.8593,0.801259849031,3.2204389977393455
"CCC[C@@H]1C[C@H]1NC(=O)NCc1ccc(F)c(C[NH+](C)C)c1
",1.4580000000000002,0.7085085455410001,3.96117598982508
"CN(C)C(=O)CCNC(=O)C(=O)Nc1cccc(Cl)c1N(C)C
",0.939,0.7930729712190001,2.283953139934741
"O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(C(=O)[O-])c1
",3.3236,0.495251643759,2.566991065705224
"CC[C@@H](CS)COc1cc([N+](=O)[O-])ccc1C
",3.23802,0.474454778917,2.8468030975759704
"C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
",2.3851,0.911578155473,2.9076192880392924
"CC[C@@H](C)[C@@H](C[NH3+])c1ccccc1Cl
",2.7116,0.791514878227,3.5547015132796873
"C[C@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccsc2)C[C@H](C)O1
",1.4046,0.913753964802,4.949896544100727
"CN1C(=O)/C(=N\NC(=O)c2cccc(C(=O)N/N=C3/C(=O)N(C)c4ccccc43)c2)c2ccccc21
",1.9076,0.557189132226,2.559967969191808
"CC[NH+](CCC(=O)OC)CC1CC[NH2+]CC1
",-1.5723,0.574046728576,5.552060777036922
"O=C([C@@H](O)c1ccccc1)N(CCO)Cc1ccsc1
",1.8026,0.85896154785,2.713230202343185
"CCCOc1cccc(NC(=O)C(=O)N[C@H]2CCc3ccccc32)c1
",3.2176,0.8101099103180001,2.450406230172925
"Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccc1F
",3.77312,0.501548092336,1.8959813647529609
"CC(C)CSCCOc1ccc(C(=O)N(C)C)cc1
",3.1564,0.709068388197,2.0214462808026252
"C[C@H](NCCC[NH+](C)C)C(=O)N1CCCCCCC1
",0.2918,0.696877396256,3.561080896882192
"CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
",2.7246,0.768012810112,2.1421294677395863
"C[C@@H]1C[C@H]([NH+](C)Cc2ccc(C(=O)[O-])cc2)CS1
",-0.0412,0.855198157622,5.049579721676787
"COc1ccc(C(=O)COc2cccc(S(C)(=O)=O)c2)cc1F
",2.4995,0.756187416471,1.9134870257210876
"Cn1ncc2c(N3CCN(C(=O)C4(C#N)CCCC4)CC3)ncnc21
",1.09588,0.824199031497,2.7168377746381815
"CCc1ccccc1NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
",4.50882,0.539300857166,1.9139266453395736
"COc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1
",4.83654,0.578076697149,2.2300436131046593
"O=C(Nc1ccc2ccccc2c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
",3.9742,0.6755646278049999,2.2134154092880145
"Cc1ccc(CC(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)cc1O
",-0.40738,0.80839089549,3.3227298927313558
"COCCOc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
",4.2613,0.417096707916,1.859011269274669
"CC[C@H](c1ccncc1)N(C)C(=O)CCSc1ccccn1
",3.5685,0.715057520089,2.9158154390951267
"Cc1noc(CCC(=O)N(C)[C@@H](C)c2cc(F)ccc2F)n1
",2.80842,0.846412382517,2.8429618127215
"CC(=O)c1ccc(N[C@@H](c2ccccn2)C(C)C)c([N+](=O)[O-])c1
",4.0016,0.477207616015,2.750785701036049
"CC[C@H]1CC[C@H](C[NH3+])[C@H](N(C)Cc2cccc(F)c2)C1
",2.6943,0.8786196457529999,3.789178530636749
"O=C(Cc1ccc(Cl)c(Cl)c1)NNC(=O)c1ccc(Cl)cc1
",3.6505,0.8020479194519999,1.7546484517643108
"Cc1cc(C)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1
",3.85816,0.437047500091,2.2123700073108257
"CCOC(=O)C1(C)CCN(C(=O)c2ccc(-c3nc(C)no3)cc2)CC1
",2.85042,0.7766371027069999,2.373190922551121
"COc1cccc(C(=O)Nc2cccc(C)c2)c1
",3.25592,0.880735843396,1.3741656522362575
"O=C(COc1ccccc1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1
",4.582,0.5933016473439999,2.2390882699375148
"O=C(NN[C@@H]1CCS(=O)(=O)C1)Nc1cccc(Cl)c1
",1.1532,0.740411216559,2.8523302437617293
"CCOC(=O)[C@]1(C)[NH2+][C@H](c2ccco2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
",1.33372,0.642172880343,4.204912166050997
"O=S(=O)(NCc1ccccc1C[NH+]1CCCC1)c1ccc(F)c(F)c1F
",1.7611,0.75046047454,3.4101085200221433
"Cc1cnn(-c2ccccc2)c1NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1
",4.06202,0.75268649715,2.9161075888654064
"Cc1noc(C)c1CN1C(=O)N(c2cccc(Cl)c2)c2ncccc2S1(=O)=O
",3.80244,0.621791978376,2.7903028109348518
"CCC[NH2+][C@H](C1C[C@@H](C)C[C@H](C)C1)[C@]1(C)CCCO1
",2.9698,0.806908505949,5.022506395101531
"O=C(NC[C@@H](O)CN1CCOCC1)Nc1cccnc1Br
",0.6587,0.68486102117,2.8475005375053755
"CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](O)c2cccs2)cc1
",1.7184,0.751757934353,2.5356471090645023
"C[C@@H]1C[C@@]2(C)C[C@H](C(=O)O2)[C@@H]1C(=O)OCCOc1ccccc1
",2.5864,0.615120855705,4.319357255926672
"CC(C)C(=O)N1CCC[C@@H](C(=O)NC2COC2)C1
",0.396,0.809892229949,2.7275577433790907
"Cc1csc([C@H](C)NC(=O)Nc2ccc(Oc3ccccc3C#N)cc2)n1
",4.9982,0.626744496785,2.6700600017883485
"CC(C)[C@@H](NC(=O)c1nc(N2CCOCC2)ncc1Cl)c1cccs1
",3.1552,0.850552255853,2.929454848807812
"COC(=O)[C@H](N)Cc1cc(Cl)cs1
",1.4443,0.79121212802,3.059479524224888
"Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1C
",4.59684,0.6015422618140001,2.973830484928996
"COc1ccc2[nH]cc(C(=O)NCCCC(=O)NC(C)C)c2n1
",1.6061,0.681650105538,2.297241936435372
"O=C(NCc1ccc(-n2ccnc2)cc1)c1cc2c(s1)CCCCC2
",4.1327,0.691016833989,2.2615817975072052
"Cc1ccc(/C=C/c2nn(CN3CCN(C(=O)[C@H]4CCCO4)CC3)c(=S)[nH]2)o1
",2.29321,0.7733411495870001,3.5414695899409967
"CCC[C@@](C)(CO)NC(=O)c1cc(C#N)c[nH]1
",1.16728,0.7242112316570001,3.464874335034162
"Cc1cc([C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)C(C)C)c(C)s1
",2.20264,0.907816088518,4.6916990711571245
"C[C@H]1C[NH+](C)CC[C@@H]1N(C)C(=O)NCc1ccnc(OC2CCCCC2)c1
",1.8576,0.8312664547030001,4.332977857922494
"CC(C)COc1cncc(N[C@H](C)[C@H](C)CO)n1
",1.9402,0.781463205342,3.495735907409092
"C[C@@H](CCS)CC[NH+]1CCSCC1
",0.9642,0.663252892848,5.422482529867893
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccc(-c2csnn2)cc1
",2.3043,0.848674100988,2.784737146895523
"CC[C@H](CO)[NH+]1CCN(Cc2cccc(F)c2Cl)CC1
",0.9505,0.859901911786,4.163944965211895
"CCC[C@H](C)[C@@H]1C(=N)NC(=O)N1C
",1.42347,0.6898190141399999,4.212206736181752
"C=CCCCCc1ccccc1
",3.5854,0.4446316984830001,1.5679745284408035
"CC(=O)NCC1CCN(C(=O)C[C@H](C)CCc2ccccc2)CC1
",3.0201,0.8262729059899999,2.494674110203494
"CC(C)C[NH+](C[C@](C)(O)c1ccccc1)C1CCCC1
",2.3776,0.8195807021529999,4.169597422805476
"C[C@@H]1C[NH+](Cc2ccccn2)CC[C@@H]1NC(=O)N1CCC[C@H]2CCC[C@@H]21
",1.849,0.873100385715,4.62224316408393
"Cc1cccc(OCCNC(=O)[C@H]2CN(Cc3ccccc3)CCO2)c1
",2.39102,0.776312165316,2.4511094834599434
"C[NH+](C)CCNC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
",-0.0185,0.643482114814,3.134013286194381
"CN(Cc1ccc(Cl)s1)[C@H]1CCSC1
",3.3388,0.7914209222249999,3.1332948104576506
"Cc1coc(-c2cccc(NC(=O)NNc3ccc(F)c(F)c3F)c2)n1
",4.21592,0.4605990532980001,2.5168438203382646
"N#Cc1ccc(N2CCN(c3cccc[nH+]3)CC2)cc1N
",1.28118,0.8509995138359999,3.3289366847449067
"COCC[C@H](C)C(=O)NNC(=O)c1cc(OC)ccc1Br
",1.8913,0.765664883512,2.640527258153148
"Cc1ccc(Cl)cc1S(=O)(=O)NCC1CCN(C(=O)c2ccncc2)CC1
",2.87412,0.8195963492399999,2.170341346453407
"Cc1ccc(F)c(O[C@H]2CCC[C@](CO)([NH2+]C(C)C)C2)c1
",2.15842,0.877409350622,4.111806206542683
"COc1cccc([C@H]2N=[NH+]C(=S)N2/N=C/c2ccc(OC(C)=O)c(OC)c2)c1
",1.7951,0.347445006891,3.625376827850765
"COc1ccccc1C(=O)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1
",2.6638,0.800613293334,2.57505437281716
"CCC(=O)NCC(=O)Nc1cc(C(F)(F)F)ccc1O
",1.8757,0.7454637028990001,2.0230470000358505
"Cc1nn(CC(=O)N[C@H]2CCOc3ccccc32)c(C)c1[N+](=O)[O-]
",2.04814,0.686144966535,2.799798331855415
"CCc1ccc(CC(=O)N2CCC(Oc3nc4cc(OC)ccc4s3)CC2)cc1
",4.4798,0.575113499648,2.2965577786640825
"CC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCc2[nH]ncc2C1
",2.294,0.907717490615,3.1059567050850525
"C#CC[C@H]([NH2+]CC)[C@H]1C[NH+](C)CCN1C
",-2.2097,0.537340714979,6.460854082406236
"CC[C@@H](C)C[C@H](C)NC(=O)NN[C@]1(C)CCS(=O)(=O)C1
",1.1921,0.6512833600729999,4.042340805154684
"O=C(C1CC1)N1CCC(c2nc3c(c(=O)[nH]2)C[NH+](Cc2cccs2)CC3)CC1
",1.0886,0.819335540143,4.029307196778603
"O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccc(Cl)s2)cs1
",4.4349,0.6975367816920001,2.2897640127812267
"O=C(Nc1ccc2c(c1)OCO2)N1CCC(Oc2nc3c(F)cccc3s2)CC1
",4.2394,0.664925446604,2.47991849618186
"c1ccc2c(c1)CN(c1nc(-c3ccncc3)nc3c1CCC3)CCO2
",3.4263,0.6981613355390001,2.416825347451826
"O=C(/C=C\c1ccccc1)Nc1cc(Cl)ccc1Cl
",4.6453,0.783606236526,1.6901258666014414
"CCC(CC)C(=O)NC[C@H](c1ccc(C)cc1)[NH+](C)C
",1.73302,0.7877781773029999,3.572949635541565
"CCn1cc(C[NH+]2CCC[C@H](C(=O)Nc3cccc(C)n3)C2)cn1
",1.0400200000000002,0.87375116238,4.192356547983129
"C[C@@H](NC(=O)N1CCC1)c1ccc(Cl)s1
",2.8778,0.845965856537,2.6025108613930694
"C[NH2+][C@H]1CCC[C@H]1[C@@H]1CCOC2(CCC2)C1
",1.6976,0.764859771086,5.225344644628146
"CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](c1ccccc1)N1CCCC1
",2.6392,0.801939667741,2.7513169742745016
"Cc1cccc(NC(=O)C(=O)NC[C@@H]2CCC[C@H](O)C2)c1C
",1.90924,0.7509379578990001,2.835992131060891
"NC(=O)c1cc([N-]S(=O)(=O)/C=C/c2ccc(Br)cc2)ccc1F
",3.693,0.809883807328,3.2118804323144943
"O=C(NCCC1=c2ccccc2=[NH+]C1)C1CCN(c2ncnc3c2sc2ncccc23)CC1
",0.5269,0.4657744252530001,3.410755488098278
"COc1ccc(NCc2cnc(C(C)(C)C)s2)cc1N1CCOC1=O
",4.0179,0.840277674461,2.6117336537590603
"Cn1c(CS(=O)(=O)Cc2cccc(Cl)c2)nnc1-c1ccccc1
",3.2505,0.6880260047200001,2.2058140257094774
"CCS(=O)(=O)CC(=O)Nc1cc(C)n[nH]1
",0.09132,0.7885798792829999,3.0152658111116093
"COc1ccc2[nH]c(C(=O)Nc3ccc(COc4ccccc4OC)cc3)cc2n1
",4.4114,0.456962344222,2.1243143510405758
"COC(=O)c1cccc(NC(=O)CNC(=O)c2cccs2)c1
",1.9032,0.829782792724,1.8106819179808011
"O=C(CCn1[nH]c(=O)ccc1=O)Nc1nc(-c2ccccn2)cs1
",1.0839,0.7299138088279999,2.4889812989732967
"CCC[C@H](CCCc1c([O-])[nH+]c(N)[nH]c1=O)C(=O)[O-]
",-1.6663,0.6461791620049999,4.655077806299079
"CN(Cc1cnn(-c2ccccc2)c1)C(=O)NCCNS(C)(=O)=O
",0.5629,0.726409819578,2.301220863691512
"CSc1ccc(CC(=O)N2CCCC[C@@H]2CN2CCOCC2)cc1
",2.6643,0.7631975874879999,2.644100929854432
"O=C(NC[C@H]1CCC[C@@H](O)C1)NCC1(c2ccccc2)CCC1
",2.9586,0.774509948069,3.041959412375884
"Cc1cccc(C)c1NC(=O)C[NH+]1CCN([C@H](C)c2cccnc2)CC1
",1.59864,0.866021030198,3.7368820406325
"Cc1nc(NC(=O)N[C@H]2c3ccccc3CC[C@H]2n2cc[nH+]c2)sc1C
",3.42584,0.728023423877,4.161253380613962
"CN(C)C(=O)[C@@H]1CCCN1CCC[NH3+]
",-0.8290000000000001,0.6740468447139999,3.5735480290811332
"CC[C@@H](OC(=O)[C@@H](C)C1CCOCC1)c1cc(C)ccc1OC
",4.06062,0.7143104637659999,3.244854539124137
"CC[C@@H](NC(=O)c1ccc(Br)cc1N)c1ccccc1
",3.9124,0.805984247285,2.2934581520250816
"COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
",0.7101,0.656553908533,2.202821803833864
"C[NH+](CCNC(=O)c1scnc1C1CC1)C1CCCCC1
",1.5977,0.845763957201,4.211660537505374
"Cc1ccncc1NC(=O)N(C)Cc1ccc(C#N)cc1
",2.9256,0.931151990479,2.10561806632526
"O=C(CCCOc1ccc(F)cc1F)Oc1ccc2nccnc2c1
",3.6726,0.377331797367,2.1542166207920275
"CC(C)CCOc1ccc(N(C)C(=O)NC(C)C)cc1
",3.6657,0.839206738985,2.031210667186309
"CCN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1cccc(C(F)(F)F)c1
",3.0491,0.7246428388609999,3.3303644636649468
"Cc1nn2cnnc2c(C)c1CCC(=O)NCc1cccs1
",2.0516400000000004,0.785542049009,2.5712442363076367
"COC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C=CC=N3)c(=O)n2[C@@H]1c1ccc(OC)cc1
",1.3777,0.722298546075,3.7047406925964808
"C[NH+](C[C@](C)(N)CO)C1CCC(C)(C)CC1
",0.1796,0.660333940411,4.902419663201932
"Cc1cc(C)n(-c2cccc(NC(=O)NCCCN(C)c3ccccc3)c2)n1
",4.1371400000000005,0.585232808927,2.1517958138934308
"CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1CCCN1C(=O)c1cccs1
",5.2382,0.7383693974519999,2.6773607250650735
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
",2.54468,0.8171940045399999,2.691556540810641
"Cc1ccc(CCNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1
",1.32532,0.898193314971,2.3356496311325987
"Cc1cc(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)ccc1F
",0.8621200000000001,0.8518692627459999,3.5516491632960623
"Cc1noc(C)c1[C@@H](C)NC(=O)Cc1csc(N)n1
",1.75004,0.8961059626279999,3.062127458230859
"CSCc1ccc(C(=O)N(C)Cc2cc(-c3ccncc3)no2)o1
",3.4648,0.667592079857,2.587598021381321
"Cc1ccc(NC(=O)N[C@H](C(N)=O)C(C)(C)C)c(Cl)n1
",2.06492,0.7483994057350001,2.8294383929380142
"CCS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccccc2C(C)C)C1
",3.5389,0.790832256591,3.142700212201058
"CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@@H](C)Oc1cccc(Cl)c1Cl
",3.5769,0.767003898167,3.386932264893187
"C[C@H](C(=O)[O-])[C@H](C)n1cnc2cc(F)c(F)cc21
",1.2615,0.836705039773,3.803236201757601
"Cc1nc(C)n([C@@H]2CCCN(C(=O)c3cc(F)cc(F)c3)C2)n1
",2.65044,0.8515537461939999,2.9083575073547316
"CCCC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
",4.00444,0.823903009348,1.8845547695896343
"CC[C@H](C(=O)Nc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
",3.5233,0.830398039311,2.4487918189653204
"COCC[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)C(C)C
",0.1881,0.731840452182,4.818140158609587
"COC(=O)c1c(-n2cccc2)c2cc(F)ccc2n1CC(C)=O
",2.9467,0.689361953174,2.629125590281525
"C[NH2+][C@@H]1CCC[C@@H]1Cc1ccccc1
",1.591,0.751834258124,3.716509640069457
"CCn1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1
",3.0351,0.434798599393,2.533630412630723
"O=C(NC[C@@H](O)CO)Nc1ccc(Br)c(C(F)(F)F)c1
",1.9426,0.668779116495,2.6923410724065864
"Cc1sc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)C)c1C
",4.83584,0.7669623183050001,2.0177149590780505
"C[C@@H]([NH3+])c1ccc(N2CC[C@H](O)C2)cc1O
",0.2661,0.6895708852429999,3.6550216112538783
"O=C(c1ccc2c(c1)OCO2)[C@H]1CCC[NH+](Cc2c[nH]nc2-c2cccc(F)c2)C1
",2.6223,0.6352135818060001,4.24710958123115
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC[C@H](c1cccs1)[NH+]1CCCC1
",2.5483,0.767608581912,4.3645597357484505
"CS(=O)(=O)CCNc1c(C#N)cnc2ccc(OC(F)F)cc12
",2.16438,0.8684127735639999,2.579662849896911
"CC[C@H](CSC)N(C)C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1
",1.3565,0.56628382263,3.64755438365922
"O=C(CNC(=O)N[C@@H]1CCC[C@@H](C2CC2)C1)NCc1ccccc1
",2.5708,0.748857127435,2.742391330591825
"CCOc1cc(NC(=O)c2cn(C)nc2C(C)(C)C)ccc1C
",3.67702,0.910729331774,2.217115207217009
"Cc1cc(N(C)c2ccccc2C)c([C@H](C)[NH3+])cc1F
",3.5133400000000004,0.8903430972600002,3.3195393791313093
"CC(C)[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N1CCc2ccccc21
",2.7167,0.643826256311,3.175601682809888
"Cc1cccc(CSc2nc(=O)c3c(n2C)NC(=O)C[C@H]3c2ccc(OCC(N)=O)cc2)c1
",2.71922,0.408297338043,3.0518453570122683
"Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(C)n1
",2.2578400000000003,0.802933031787,1.9798081575899251
"CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
",3.99328,0.811668098707,2.0365717971559683
"COCCC/[NH+]=C(\[S-])N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
",0.947,0.355858735643,3.389865236970356
"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(Cl)c3)S2)c1
",4.2385199999999985,0.821906338169,2.8451074813524606
"COc1ccc(CSCc2nsc(N(C)C)n2)c(Cl)c1
",3.6995,0.785152813857,2.647190795391438
"CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(O)cc2)NC(=O)N1
",3.6762,0.699932498356,2.7871986726491307
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)c1cc(C#N)cn1C
",3.00818,0.8656548533149999,3.0736978753029875
"O=C(N1CCN(c2ccccc2F)CC1)C1(c2ccc(F)cc2)CC1
",3.3452,0.8382587487309999,2.059211799556925
"N#Cc1c(Cl)cnc2[nH]ccc12
",2.08798,0.672865200389,2.80682889172458
"CS(=O)(=O)N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
",1.1254,0.84295783828,2.0495901791366222
"C#CCOc1ccccc1C[NH+]1CCC[C@@H](Cc2noc(C)n2)C1
",1.42762,0.824490642648,4.4040635522831755
"Cc1nn(C)c(Cl)c1[C@H]1CCCN1C(=O)CC[C@H]1CCCO1
",3.00462,0.845687750239,3.29685700516088
"Cc1cccc(-c2ncc(C[NH2+]Cc3cc(C)ccc3C)cn2)c1
",3.33246,0.7696113689920001,2.90444016184955
"CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc21
",3.8608,0.7309892804539999,2.444312494276652
"C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1-c1ccccc1
",4.5219,0.7913478695939999,2.621121096478113
"CC[C@H](C)NC(=O)NCCCc1c(C)nn(C)c1C
",2.06724,0.777788859886,2.630569209014011
"CCc1cccc(OC[C@H]2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)c1
",0.8257,0.770224570817,3.1571909268143115
"CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1ccc3ccccc3c1)OC2=O
",3.8671,0.601548583297,3.8740850042010697
"COCCN(Cc1ccccc1)CC(F)(F)F
",2.6973,0.7626193377159999,1.9641277929698544
"COc1ccc(CN2C(=O)c3cccnc3[C@H]2Nc2ccc(OC)c(Cl)c2)cc1
",4.5189,0.619766229962,2.7111463056935956
"Fc1ccc(CNC2=NC=NC3=NC=N[C@H]32)cc1
",1.1647,0.842586636082,3.6024067407429143
"COC(C)(C)CCC[C@H](C)[C@H](C)O
",2.5986,0.6920915428669999,3.3767712775227645
"Cc1c(Br)cccc1C(=O)N1CCC[C@H](CCC(N)=O)C1
",2.87522,0.897734270743,2.5680485481154527
"CC(C)C(=O)N[C@@H]1[C@H](c2nc3ccccc3[nH]2)[C@H](C)[C@H](C)N1Cc1ccc(F)cc1
",4.4243,0.6286271583199999,3.834827005774876
"COc1ccc2c(-c3ccccc3)cc(Sc3ccc4nnnn4n3)nc2c1
",3.8943,0.44831794838,2.6051732536524685
"Cc1cc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c(C)c1
",2.60566,0.7281762669040001,3.0244139173789
"CCCCNC(=O)C[S@@](=O)[C@H](C)c1cccc(C)c1
",2.72102,0.77736485941,3.1262949411836924
"O=C1/C(=C\c2cccs2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
",2.1364,0.609302652899,3.180826009167938
"C=CC(=O)NCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1
",3.3748,0.535028874033,2.1360423521029706
"O=C1CN(Cc2cccc(C(F)(F)F)c2)CCN1
",1.6372,0.8816510277740001,2.080698502914992
"CN(C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F)[C@H]1CCCC[C@H]1S(C)(=O)=O
",2.8825,0.811338803744,3.779335948062713
"O=C1CSc2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cc2N1
",3.5844,0.696746609912,2.8922039110436515
"CN1CCN(C2=[NH+]CCN2C(=O)C2CCCC2)CC1
",-1.2972,0.676782706653,3.3218595728951463
"C[C@H]1C[C@H]1C(=O)NCCC(=O)N(C)Cc1cnn(C)c1
",0.5408,0.84181806838,3.0365503532084057
"Cc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-]
",2.78392,0.642102516351,1.931170566227781
"COc1ncccc1C(=O)N[C@@H]1CC(=O)N(C2CCCCCC2)C1
",2.1437,0.861291198984,2.7143840354444926
"COC(=O)COc1ccc(Br)cc1C(C)(C)C
",3.2984,0.7897018266500001,1.9693004279944029
"O=C(COc1ccccc1[N+](=O)[O-])N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
",1.9319,0.552767726228,2.8596687036917654
"CCNc1cc(C(C)C)nc(-c2cscc2C)n1
",4.06872,0.8680128137369999,2.7702840413765295
"Cc1cc(O)c(C(C)C)cc1NC(=O)CCc1ccncc1
",3.79032,0.800645772884,2.0841324366319025
"CCO[C@@H]1C[C@@H](NC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)C1(CC)CC
",3.80212,0.7382108912299999,3.402467930965141
"C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)cc1Cl
",0.6281,0.8331235036679999,3.5919240348726533
"Cc1ccc(C(=O)NNc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1
",4.18666,0.535885361015,2.3781276630058588
"COc1ccc([C@@H]2CC(c3ccc(I)cc3)=Nc3ncnn32)c(OC)c1OC
",4.0224,0.487664091255,3.1061748463512533
"CC[C@H]1C[C@]1([NH3+])c1ccccc1Br
",2.3162,0.823671895389,4.007588410389897
"CCn1c(C)cc(CNc2ccc(Cl)c(C(N)=O)c2)c1C
",3.48924,0.868315399517,2.214437142699376
"CC[NH2+][C@@H](C)c1ccc(Cl)c(OC)c1
",1.9929,0.819591710924,3.5933735351540066
"CC(C)[C@@H]1CN(C(=O)c2nn(-c3ccccc3)cc2[O-])CCS1
",2.1595,0.868036794373,3.5529431989227787
"C[C@H](O)[C@@H](C)SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
",3.3824,0.783672778707,3.115600247846208
"C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)NCCCOC[C@@H]1CCOC1
",2.6623,0.751978067676,3.449278506268296
"CN1CCO[C@@H]([C@H](O)c2cc(Cl)cnc2N)C1
",0.6812,0.8298385433230001,3.587442001632429
"C[NH2+][C@H](C)c1cc(Cl)ccc1OCc1cccc(O)c1
",2.8788,0.883022298489,3.176135624552554
"CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)Cn2ccnc2)n(C)c1
",-0.0518,0.80089570285,3.0186510434907303
"O=C(CCn1cc(Cl)cn1)N1C[C@H]2CC[C@@H]1C[NH+](Cc1cscn1)C2
",1.089,0.855562219458,5.395105564213081
"CO[C@H]1CCC[C@H]1[NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
",0.0118,0.749998194408,5.952818173257512
"COc1cccc([C@@H]2CCCN2C(=O)Nc2c(C)cccc2OC(F)F)c1
",4.9740199999999986,0.767458776771,2.688416684579241
"O=C(N[C@@H]1C=CCCC1)c1c(Cl)ccc(Cl)c1Cl
",4.4853,0.605473580656,3.041887419988196
"Cn1c(SCCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
",3.5112,0.371713442155,2.0413239638360228
"COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(CC(=O)N2CCCCC2)CC1
",3.3182,0.524085745686,2.280714472100664
"C[C@H](NC(=O)NC1C(C)(C)C1(C)C)C(=O)[O-]
",-0.1414,0.725968370654,3.7888373450842585
"C[C@@H]1CN(c2cc(CNC(=O)c3c(F)cccc3F)cc[nH+]2)CCO1
",1.934,0.923990047532,3.63036470796274
"Cc1c(NC(=O)[C@H](C)CSc2ccccc2)cccc1N1CCOC1=O
",4.31852,0.737661774619,2.77960387015433
"COc1ccccc1C[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1
",2.6553,0.8550069158210001,2.8517402867985964
"COC(=O)[C@H](C)C[NH+](C)Cc1cc2cc(OC)ccc2o1
",1.2652,0.824134094607,3.97966376622438
"c1ccc(-n2c(SC[C@@H]3CCCO3)nnc2-c2ccncc2)cc1
",3.6004,0.648683286238,2.625185874909377
"Cc1ccccc1N1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
",4.90272,0.611145474494,3.9173509791688867
"CC[C@@H](C)[C@H](C)NC(=O)N[C@@H](c1ccc(OC)cc1)C1CCOCC1
",3.8967,0.7598259762809999,3.2287380373560186
"C[C@H](NC(=O)[C@H](C)S(=O)(=O)c1nc2ccccc2[n-]1)c1ccc(F)cc1
",2.3707,0.740956881594,3.810837765229348
"CCCSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)on2)s1
",4.25592,0.50135324241,2.2887217672007214
"O=c1c2nnn(-c3cccc(Cl)c3)c2ncn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1
",3.7477,0.3798947043550001,2.6199814709300338
"C[C@H]1C[NH+]=C(N2CCN(C(=O)[C@H](C)n3cncn3)CC2)S1
",-1.4448,0.766562812016,4.3002984346593935
"CCS(=O)(=O)CCN(C)C(=O)c1cc(CC(C)C)n[nH]1
",1.1149,0.8282812371799999,2.8437163759429627
"CC(C)c1cc(Br)ccc1NC(=O)N(C)C(C)C
",4.4446,0.840702078196,2.2045443948953505
"CC[C@H](C)[C@@H](C)[NH+](CCN(C)C)C1CC1
",1.0299,0.6727974794670001,4.9007215091633425
"CC(=O)N1CC[C@H](C[NH+](C)Cc2ccc(C)cc2C)C1
",1.18654,0.887771412084,3.9207841061221593
"CCN(CC)C(=O)CN1CCC[NH+](CC(=O)Nc2ccc(F)cc2F)CC1
",0.3623,0.731043134919,3.7091447250650718
"Cc1cc(Cl)c(S(=O)(=O)N2CCN(CC#N)CC2)cc1[N+](=O)[O-]
",1.3865,0.461745172563,2.466709996298896
"CCCCc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
",3.9691,0.8471247232089999,1.6856947286459896
"CC[C@](C)(C#N)NC(=O)Cc1ccc(Br)s1
",2.86158,0.922460297181,3.157023639290946
"CC(C)CNC(=O)N1CCC[C@@H](C(=O)N(C)[C@H](C)c2ccccn2)C1
",2.6786,0.887674473436,3.0854298296680813
"C[NH+]1CCCN(C(=O)[C@@H]2CN(C(=O)NCc3ccco3)CCO2)CC1
",-1.063,0.7651131214489999,4.131513358096174
"COc1ccc([C@@H](O)[C@@H](C)N[C@H](C)c2nc(-c3ccccc3)cs2)cc1
",4.5914,0.612017181779,3.0986271073938534
"O=C(Nc1ccc(F)cc1OCC1CC1)C1CCN(C(=O)C2CC2)CC1
",3.2016,0.8348141446430001,2.110161417809288
"Cc1cc2c(cc1C)O[C@@H](C(=O)N(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O)C2
",2.4211400000000003,0.8251959405120001,3.719425251318527
"C[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1nn(C)cc1C(N)=O
",2.0988,0.853830266901,2.800327197336884
"NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)cc1F
",2.435,0.803478758916,2.1236079048419647
"CC(C)(C)c1cc(C(=O)Nc2cccc(Cl)c2Cl)ccn1
",4.9382,0.814254984817,2.048941596140672
"CCOc1cccc(/C=N/NC(=O)c2ccc(C)cc2)c1O
",2.86322,0.653442080769,1.9493645482537545
"Cc1ccc([C@@H](C)OC(=O)[C@H](C)n2cccn2)cc1[N+](=O)[O-]
",2.96512,0.476553234074,3.2424227867985973
"O=C(Nc1ccccc1N1CCCCCC1)c1ccco1
",3.9123,0.898183426542,1.8156488313502843
"Cc1sc(NC(=O)C2CC2)c(C(=O)NC[C@@H](C)Oc2ccccc2)c1C
",3.91074,0.748566952524,2.6347671757676348
"CCC1(C[NH2+]Cc2cnc(N3CCOCC3)nc2)CCC1
",0.9569,0.860292283945,3.395840846157263
"NC(=S)NNC(=O)c1ccc(Br)cc1
",0.9271,0.533987913522,1.9230996140322176
"Cc1csc(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2ccccc2)n1
",3.58342,0.6239985033869999,2.852816379675648
"CCc1onc(C)c1NC(=O)c1ccc(COc2ccccc2C#N)o1
",3.8414,0.701052914242,2.5633041256382985
"C[C@H]1CN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C[C@@H](c2ccccc2)O1
",3.8073,0.855216578238,2.9156455212830497
"CC1CCN(c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)CC1
",1.7183,0.712551327282,2.3210694841052284
"CC(=O)c1ccccc1C(=O)NC[C@]1(O)CCSC1
",1.487,0.827493277103,3.017778719813978
"Cc1nc(CC(=O)N(C)Cc2ccc(C(C)C)cc2)cs1
",3.77602,0.8169019945780001,2.056771206639066
"CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CC(C)C)s3)cc2)CC1
",1.8417,0.721922527378,2.270287193071832
"COc1cccc(C2(CNC(=O)[C@H]3CSC(=O)N3)CCCC2)c1
",2.4482,0.867519705422,3.073607878858227
"O=C1CCCCC[C@@H]1c1ccccc1
",3.3034,0.60708221108,2.24460129263401
"COc1ccc(OC)c(CN(C)C(=O)c2ccc(C#N)c(C)n2)c1
",2.5511,0.842605167373,2.249856580213794
"Cc1c(OC(=O)[C@H]2CCCN2C(=O)Cc2cccs2)cccc1[N+](=O)[O-]
",3.10382,0.342741572848,2.8314547943134714
"CSCCCCNC(=O)[C@H](C)c1ccc(Br)s1
",3.8735,0.7412931502619999,2.983991584020144
"COCCn1c(=O)/c(=C\c2ccc(C)cc2)s/c1=C(/C#N)C(=O)N1CCCC1
",0.9901,0.764845598267,2.606160222364707
"[NH3+][C@H]1C=C[C@@H](C(=O)N(Cc2ccco2)C2CCCC2)C1
",1.7374,0.857259411027,4.009832758159777
"COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)c1
",5.1073,0.39642671162,2.2164259162212385
"CC[C@@H](C)[NH+]1CCc2c(c(C(=O)NCc3ccccc3)nn2C)C1
",1.0896,0.8751260428919999,3.9864975277195054
"COC1CC[NH+](CCNC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)CC1
",0.4928,0.691322876927,3.669408322698208
"O=C(/C=C/c1c(Cl)nc2sccn12)NCCc1cc(F)cc2c1OCOC2
",3.4269,0.64446604772,2.9864691571042936
"COc1cc(C(=O)N/N=C/C2CCCCC2)cc(OC)c1OC
",3.0083,0.6392021619870001,2.275711133920579
"O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21
",4.1939,0.486715725797,3.5162237535854803
"CCC1CCC(CNc2ccc(C#N)c([N+](=O)[O-])c2)CC1
",4.09478,0.628531912952,2.40258286423921
"C[NH+]1CCN(c2ccc(C(=O)NC3CCCC3)cc2[N+](=O)[O-])CC1
",0.6019,0.636376223299,3.1297719442615115
"CCOc1nnc(CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)s1
",3.1304,0.560109527246,2.6044164214994936
"CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1
",4.9037,0.358614841387,2.6578439396038664
"Cc1cccc(-c2ccccc2C(=O)N2CCC[C@](CO)(Cc3ccccc3F)C2)c1
",5.25852,0.593118303992,2.729990179880442
"COc1ccc([C@]2(O)CC(c3ccc(Br)cc3)=[N+]3CCCCCN32)cc1
",3.9092,0.7457562300309999,3.296131944998404
"CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NC(=O)c1nccn2ccnc12
",2.5426,0.856685845649,3.4020681444862997
"Nc1nnnn1CCc1ccccn1
",-0.107,0.7524771201899999,2.406573268618967
"CC(=O)c1nc2ccccc2n1C[C@H]1CCCCN1C(=O)OCc1ccccc1
",4.4302,0.5777783658560001,2.7608789814515724
"CCO[C@@H](C)c1nc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)cs1
",2.0638,0.787030229513,3.254560561361056
"CCOC(=O)N1CCc2n[nH+]c([NH+]3CCC[C@@H]3C(=O)[O-])cc2C1
",-2.161,0.725167662492,5.267046599035378
"O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)c1cc2sccn2c1
",3.5781,0.5452774579590001,2.4633750368136784
"O=C(NCc1ccccc1F)N(Cc1ccncc1)C[C@@H]1CCCO1
",3.1115,0.8654879341949999,2.627918690657644
"CC[C@@H](C(=O)n1nc(-c2ccccc2C)nc1N)c1ccccc1
",3.66972,0.774244860464,2.7278494495700105
"Cn1cnnc1[C@@H]1CCC[NH+]1Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1
",3.4824,0.720417426799,4.288814332508803
"CC(=O)Nc1ccc(F)c(NCC(=O)N(C)Cc2ccccc2C)c1
",3.16302,0.8349672503910001,2.03290608567497
"O=C1CCCC[C@H]1[C@@H]1CCCN1CC(F)F
",2.4752,0.742795430873,3.3144302126524794
"Cc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccccc3Cl)sc2c1
",2.82002,0.69067537489,3.2997836130387324
"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)Cc1ccc(C)cc1C
",4.35024,0.742759156598,3.2577061245305696
"Cn1c(CS(=O)(=O)CCCc2ccccc2)nnc1C1CC1
",2.2401,0.786777297551,2.3364270792711235
"C[NH+](C/C=C/c1ccco1)[C@H]1CCN(c2ccccc2Cl)C1=O
",2.2664,0.914284683252,4.108858013774485
"C[C@@H](c1ccccc1Br)N(C)CN1CCCCC1=O
",3.4119,0.8297757171860001,2.8113195035585345
"COC(C)(C)c1noc([C@H]2CCCC[C@@H]2O)n1
",1.9696,0.879131755265,3.5853297266733453
"COC(=O)[C@H](C)[C@H]1Sc2ccccc2N(Cc2cc(C)ccc2C)C1=O
",4.12004,0.731931330714,3.1806666113831934
"COc1ccc2c(CSc3ccc(F)cc3)cc(=O)oc2c1
",4.2330000000000005,0.511777458113,2.0124244560878553
"CN(Cc1cnn(C)c1)C(=O)CN1CCN(C(=O)NC2CCCCC2)CC1
",1.0384,0.844759867897,2.3458818059938658
"C[C@H](Nc1ccc(Oc2cccc3cccnc23)cc1)C(=O)NC(=O)NC1CC1
",3.8157,0.576811845515,2.6285314771486465
"Cc1n[nH]c2ncc(NC(=O)N[C@H](C)c3cccc(OC(C)C)c3)cc12
",3.93622,0.6258803019770001,2.8960442569056752
"Cc1cncc(C(=O)N[C@@H]2CCC[C@H](C)C2)c1
",2.6985200000000003,0.8477096750399999,2.8001748576062417
"C[C@H](NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21)c1ccncc1
",2.0729,0.938063142155,2.8874549937828533
"CC(C)Oc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21
",3.4105,0.7310951773459999,2.03647485481153
"C=CCNC(=O)[C@@]1(C#N)O[C@H]1c1ccccc1
",1.32248,0.631009186199,3.562169088375473
"COC(=O)c1c(NC(=O)c2ccn(COc3ccc(C)cc3C)n2)c(C)nn1C
",2.61726,0.6400371435109999,2.535048383059687
"C[NH+](CCOc1cccc2ccccc12)C[C@H](O)C1CC1
",1.5042,0.8165264596080001,3.756474588505549
"O=C(c1ccncc1)N1CCN(c2cncc(Br)c2)CC1
",2.2015,0.838270189781,2.1095989798268717
"CC(C)(C)CC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2
",4.7158,0.8269178078820001,2.288058049363455
"C[C@H](C(=O)Nc1ccc2oc(=O)[nH]c2c1)c1ccsc1
",2.9248,0.770931399755,2.9475605667156546
"CC[C@H](C[NH3+])N1CCc2ccccc2C1
",1.0652,0.796450168218,3.2509435242492137
"Cc1cc(C)n(Cc2ccc(C(=O)NN)cn2)n1
",0.54674,0.478587185763,2.278438195222684
"Cc1cscc1C(=O)N1C[C@@H](C(=O)[O-])Oc2ccccc21
",1.21422,0.846110830379,3.4142736796175
"Cc1cccc(OCCCC(=O)N2CCC[C@@H](O)C2)c1
",2.13732,0.8419424339630001,2.3685484209666665
"SC1=NC2(CCCC2)C2=C(CCC2)N1
",2.6262,0.585738480043,4.096240692258776
"COc1ccc(-n2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
",5.32869,0.567518179873,2.9988613990339914
"COc1ccccc1[C@H]1C[C@@H]1C(=O)NCc1nc2ccc(F)cc2[nH]1
",3.1305,0.740423232003,2.9309191273269435
"Cc1[nH]c[nH+]c1[C@@H]1C(c2ccccc2)=NCN1[C@H](CO)Cc1ccc(Cl)cc1
",3.19772,0.662695304248,4.150380564018094
"COc1cc(NC(=O)CNc2ccc(Br)cc2C)cc(OC)c1
",3.82532,0.7763858608490001,1.9245510710507572
"Cc1ccc(/C=N\NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
",2.5049200000000003,0.414636480118,2.4159885331227056
"CCc1ccc(N2C[C@@H](C(=O)NCCNC(=O)C3CC3)CC2=O)cc1
",1.2443,0.740086194336,2.4592736477553423
"CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CCCc2ccccc2)C3=O)c1
",4.1261,0.518686433063,2.027052338360477
"COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2cn4ccsc4n2)C3)c1
",4.1148,0.464366445967,2.6304544728331667
"C[C@@H](OC(=O)c1cc(=O)c2cc(Cl)ccc2o1)C(=O)N(C)c1ccccc1
",3.6547,0.623436874062,2.6965348789112262
"Cc1ccc([C@@H](O)CN2CC[NH2+]CC2)c(C)c1
",0.21584,0.8058665391590001,3.8285840758368384
"Cc1ccccc1[C@@H](C)[NH2+]CCC(C)(C)O
",1.78042,0.788303042721,3.735535267197924
"CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCCN2C(=O)c3ccccc3C2=O)C1
",0.8185,0.705137232181,3.797654581733262
"CNc1ncc(CN(C)C(=O)c2cccc(-n3cnnc3)c2)cn1
",1.3712,0.7709007869460001,2.5709906635217905
"CCCc1cc(NC(=O)N[C@@H]2C[C@H](OCC)C23CCCC3)n(C)n1
",3.2319,0.825884497992,4.059589738910358
"CC(C)(C)[C@@H]1CCC[C@@](O)([C@]2(C#N)CCOC2)CC1
",3.27418,0.727865615241,4.20289768891353
"Cn1cnnc1-c1ccc(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cc1
",3.5633,0.749148272814,2.5819875002995603
"O=C(Nc1ccn(-c2ncccc2Cl)n1)N(CC1CC1)C1CCCCC1
",4.4973,0.802311084089,2.5975261048482756
"O=C(C[NH+]1[C@H]2CC[C@@H]1CC(O)(c1ccccn1)C2)Nc1ccccc1F
",1.2567,0.781719650798,5.186074617386911
"CN(C[C@@H]1CCC[NH+]1C)C(=O)c1cccc(C#CC[NH3+])c1
",-0.9709,0.725139943341,4.825473310800202
"CCCCN1C[C@@H](C(=O)N2CC[NH+](C)CC2)CC1=O
",-1.0081,0.746150131965,3.956775236504834
"O=C(NN1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",1.172,0.669989320934,2.267590122624183
"O=C([O-])CN(Cc1nc(-c2ccco2)no1)CC(F)(F)F
",0.4438,0.7799016286470001,3.1027884480183765
"CSCCC(=O)NCc1sccc1C
",2.42582,0.839862513169,2.294993011727639
"CC[C@H]1CN([C@@H]2CCC(C)(C)[C@@H]2[NH3+])CC[NH+]1C
",-0.6056,0.692791944241,5.926751805235579
"COc1ccc(-c2n[nH]c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2)cc1
",3.0769,0.81988733155,3.1079040677386462
"COc1ccsc1C(=O)NCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
",1.6837,0.479640981957,4.309293304511594
"CCC(=O)N1CCC([NH+]2CCC[C@@H]2c2cc(Br)ccc2OC)CC1
",2.5785,0.847138358352,4.207349790162944
"O=[N+]([O-])c1ccc2oc(CN3CCCc4c3cccc4[N+](=O)[O-])nc2c1
",3.597,0.50593889643,2.6043149364491067
"COc1cc(C)ccc1OCC(=O)N[C@H](C)c1ccc(-n2cccn2)cc1
",3.44552,0.681803876505,2.4542811806095277
"CC(C)[NH+]1CCCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1
",0.3247,0.7536056564040001,3.876874562692183
"CC[C@H]1CCCN1C(=O)[C@@](C)([NH3+])CC
",0.7979999999999999,0.7294640708869999,3.9041095995035615
"COc1ccc(-c2nc(Cl)ccc2[N+](=O)[O-])c(C)c1
",3.62722,0.475807043656,2.2229797127552864
"N#Cc1ccccc1CNC1(c2nccs2)CCCC1
",3.5738800000000004,0.909983949297,2.6817554303327675
"Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-n2cccc2)c1
",4.75062,0.434248397928,2.397125361081665
"C[C@@H](CCCCl)NS(=O)(=O)c1cc(Cl)ccc1Cl
",3.6792,0.78676300514,2.628009843065118
"CC(C)OC(=O)[C@H]1[C@H](c2ccc(N(C)C)cc2)c2c(O)n[nH]c2C[C@@]1(C)O
",2.1881,0.7129763097249999,3.851305760157244
"CCCN1C[C@H](Nc2nc3c(s2)c(C)nn3C)CC1=O
",1.76102,0.939694143611,3.2888161190580485
"CCOC(=O)Nc1nc(CC(=O)NC2CCCCCC2)cs1
",3.093,0.805148038854,2.143934346197746
"CC[C@@H](C#N)OC(=O)c1scnc1C
",1.9105,0.719038361205,3.361297421793683
"COc1cccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1C
",3.2557400000000003,0.792137161992,1.981304660047277
"COc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1C
",2.68542,0.846299227491,2.3178531592535645
"CCc1n[n-]c(S(=O)(=O)Cc2csc(-c3ccsc3)n2)n1
",2.1551,0.7101468788959999,3.684726697355246
"CC(=O)n1cc([C@@H](C[NH3+])S(=O)(=O)[O-])c2ccccc21
",0.1296,0.828364846029,3.891511290461976
"CCOc1ccccc1[C@H](NC)[C@@H]1CN2CC[NH+]1CC2
",-0.0715,0.812483588771,5.074784203686735
"COc1cccc2c1CC[C@H]2NC(=O)NCc1ccnc(OC2CCC2)c1
",3.5082,0.800903650197,2.8422213404496866
"Cc1cc(=O)oc2c3c(ccc12)O/C(=C/c1ccccc1)C3=O
",3.71762,0.49336241087,2.4112292834633444
"O=C(Nc1ncccc1OCC1CCCCC1)c1cscn1
",3.7495,0.885420550345,2.381749629376106
"CCOC(=O)[C@@]1(N)CCC[C@@H]1CC[NH+]1CCC[C@H](C)[C@@H]1C
",1.1405,0.757893268365,5.227265245631804
"CC(=O)Nc1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1
",4.4519,0.441403948255,2.3373900672387613
"Cc1ccccc1-c1noc(C2CCN(S(=O)(=O)c3cccs3)CC2)n1
",3.67482,0.661888140752,2.3106854894636624
"CC(C)n1nccc1NC(=O)NCCc1c[nH]c2ccccc12
",3.3095,0.664091533823,2.2542180946521557
"CC[NH+](CC)C[C@@H]1CCN(C(=O)Cc2coc(-c3ccc(Cl)cc3)n2)C1
",2.3107,0.807570458054,3.6664743483248072
"CC[C@H]([NH2+][C@@H](c1ccccc1)[C@@H]1C[C@@H]1C)c1ccc2c(c1)CC(=O)N2C
",3.6173,0.827887411859,4.2725951224431435
"COc1cc(Cl)c(N[C@@H]2CC[C@H]([NH3+])C2)cc1OC
",1.9321,0.884923943612,3.522638701757602
"O=C(NCc1ccc(Cl)cc1)[C@H]1C=C(c2ccc(Cl)cc2)N=N1
",4.4851,0.833689758541,2.963289697040045
"CNC(=O)c1cccc(CO/N=C(/N)Cc2ccc(Cl)cc2)c1
",2.7311,0.48276122673,2.1372602463466155
"CC(C)[C@@H](CNC(=O)Nc1cccc(N2CCCC2=O)c1)N1CCOCC1
",2.2917,0.802674745464,2.770347514275862
"COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCN(C)C(=O)C3)[C@H]4C2=O)c1
",0.2778,0.681000758587,4.9210368560151885
"CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C
",3.9144,0.646215506395,1.9646656640998348
"Cc1cc(N)nc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1
",2.2488200000000003,0.685127525317,3.1817192110172634
"CCN1C[C@H](C(=O)Nc2nc(C)c(Cc3ccc(F)cc3)s2)CC1=O
",2.98832,0.8815033292579999,2.759123977425672
"N#CCSCCC[NH+]1CCC(NC(=O)c2ccsc2)CC1
",1.17208,0.7497232052159999,3.985357870116911
"Cc1c(OC(=O)c2ccco2)ccc2c1O/C(=C\c1ccco1)C2=O
",4.01642,0.393718896584,2.6404473900227963
"O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)CCCn2cncn2)C1
",3.4316,0.580330913253,3.031368012748459
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1C
",4.28382,0.600061164693,2.1234512560499503
"C[C@H](CNC(=O)OC(C)(C)C)N(C)C(=O)Nc1cccc(C#N)c1
",2.93518,0.8780734502330001,2.7888591922170693
"CN(C)[C@H](C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O)c1c(F)cccc1Cl
",3.6569,0.776272722917,3.1777882230257517
"CCC[NH2+][C@@H](Cc1ccccn1)C(C)(C)[NH+]1CCCCC1
",0.8135,0.7783133123010001,4.8292843836592185
"Cc1ccc(Br)c(C#N)n1
",2.0242,0.640464102324,2.64341808462423
"CCCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C)c(Cl)cc2OC)c1
",3.59762,0.729656205106,1.987751266278396
"CC[C@@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)CCO1
",-0.46102,0.77637868743,3.0942032834536324
"COc1ccc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc1Br
",3.2024,0.836397985229,1.9928050823304897
"CCC(CC)C(C)(C)C[C@@H](C)[NH2+]C
",2.4206,0.655925793896,4.576779184564549
"CCC1(CNC(=O)N[C@H](CCO)c2cccs2)CC1
",2.661,0.717052773418,3.09914969223778
"O[C@]1(c2cccs2)CCSC1
",2.0726,0.727448480558,3.7062293687550496
"COc1ccc(Br)cc1C[NH2+][C@H]1CCCC1(C)C
",3.0998,0.896577939976,3.8039160353728114
"C[C@H](CO)CSCc1cccc(O)c1
",2.2538,0.787957055712,2.6630830648955204
"CN(C)c1ccc(/C=C/C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccco4)O3)CC2)cc1
",2.3853,0.717039498099,4.450854460825731
"O=C(Nc1ccc(F)c(F)c1)C1(c2cc(-c3cccs3)on2)CC1
",4.3516,0.7318617714569999,2.6207690030850412
"COc1ccc(/C(C#N)=C/c2ccncc2)cc1OC
",3.16298,0.786321873301,2.1050072933671458
"C[C@@H](Sc1ccccc1)C(=O)OCc1cccc(C(N)=O)c1
",3.0095,0.650021807421,2.339963648949789
"C[NH2+][C@H]1[C@H]([S@@](=O)c2ccc(S(C)(=O)=O)cc2)CCC1(C)C
",0.9481,0.906646895014,4.463930531501656
"C[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](C)C1
",3.8498,0.6890506646690001,4.384023530602138
"CCOC(=O)c1ccc(NC(=O)C[C@H]2Sc3nc(-c4ccccc4)nn3C2=O)cc1
",3.2651,0.598197491639,2.8032527744983358
"Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc(F)cc3F)ccc1O2
",4.45632,0.637170788596,2.3539913636001
"COCc1nc2n(n1)C[C@H]([NH2+][C@@H]1CCC[C@@H]1CCC(C)C)CC2
",1.9076,0.839478256447,4.755371788938424
"O=C(NC1CCCC1)c1ccc(NC(=O)c2c(-c3ccccc3)nn3ncccc23)cc1
",4.3210000000000015,0.47769318031,2.2941072415776063
"Oc1cccc(C[NH2+][C@H]2CCCC[C@@H]2Cl)c1
",2.0056,0.783563719373,4.181011684224385
"CSc1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
",3.8144,0.34068547421800005,2.1884841722546486
"C#CCNC(=O)Cn1ccnc1C#N
",-0.49582,0.675733000845,3.0138178637986464
"COCc1cccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c1
",2.4159,0.925082681199,2.0292704669458725
"O=C(CSc1nnc(C2CC2)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2
",2.702,0.69548578501,2.4621826230967585
"CC(C)(CNC(=O)Cn1ccc(=O)c2ccccc21)c1cccs1
",3.157,0.764771882223,2.5279631207321
"Cc1csc([C@@H](NC(=O)NN[C@@]2(C)CCS(=O)(=O)C2)C2CC2)n1
",1.28362,0.696616800817,4.000079092695564
"CCCCC(=O)[C@@](C)(CC)N1CCOCC1
",2.2466,0.698385063805,3.133030567246712
"Cc1ccc([N+](=O)[O-])cc1OC(=O)C1(c2ccc(F)cc2)CCOCC1
",3.69612,0.349992815971,2.433520321918877
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CC[C@@H](Cc2cnn(C)c2)C1
",1.6831,0.910020307832,3.6536090729216544
"COc1cc(C(=O)N2CCc3cc(C)ccc32)ccc1[N+](=O)[O-]
",3.11472,0.636233477592,2.0573313595122946
"CSc1ccc(-c2ncc(C(=O)[O-])c(=O)[nH]2)cc1
",0.5223,0.830225177922,2.713093887530375
"CC(C)[C@H]1C(=O)NC(=O)C[C@@]12C[NH+]1CCC2CC1
",-0.4,0.646342272981,6.333387509981108
"CC[C@@H](C)NC(=O)c1cccc(CNc2cc(-c3nc(C)no3)ccn2)c1
",3.58042,0.648320720716,2.7294977640261098
"C[C@@H](CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCO2
",1.5959,0.578249308138,3.511840454938437
"COc1cc(OC)c(NC(=O)Cc2cc(-c3ccccc3)on2)cc1F
",3.6791,0.709444532288,2.099805996740168
"CC(C)n1ncnc1C[C@H](C(=O)[O-])c1ccccc1F
",1.0743,0.8297642948980001,3.3119531320450624
"CNC(=O)c1cccc(C[NH+]2CCC(N(C)C(C)=O)CC2)c1
",0.0718,0.8497829841760001,3.505614908258636
"CCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4cccc(C)c4)CC3)[nH+]c3cccnc32)cc1
",3.21692,0.421854233813,3.0180321128311807
"CN(C)C(C)(C)[C@@H]([NH3+])Cc1cnn(C)c1
",-0.0867,0.779762318,4.0076350062913235
"CCOc1ccc([C@@H]2NC(=O)C(C#N)=C([S-])N2c2cccc(C)c2)cc1OC
",3.3194,0.770476817467,3.3127260001974066
"O=C(CN1CCCCC1=O)NNC(=O)c1cc2c(s1)CCC2
",1.0103,0.827134104822,2.3728332472966467
"CO[C@@H]1CCC[C@@H]1n1c(SCC(=O)[O-])nc2cnccc21
",1.0133,0.777858357149,3.754879973120933
"O=C(Nc1ccccc1NC(=O)c1cccc[n+]1[O-])c1ccc(Cl)cc1
",3.478,0.5345555693,2.15151576804994
"O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccc(F)cc1
",3.6387,0.837142783262,1.866812075724136
"C[C@@H](O)CCC(=O)NC[C@H](C)CCO
",0.2821,0.569605008666,3.0275470215409843
"C=CCNC(=O)CCCN1C(=O)[C@@H](CC)SC1=S
",1.7077,0.576118676272,3.1295087637872543
"COc1ccc(-c2cc3cccnc3n2CC(=O)N2CCOCC2)cc1
",2.5707,0.723272184558,2.199793052216694
"COc1ccc(-c2csc(NC(=O)C(C)(C)C)n2)cc1
",3.8033,0.90652231017,1.9060889422445848
"CCOc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(N)=O)cc2)cc1
",2.3179,0.556652184819,3.0545246491723343
"Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)CN2CCCCCC2=O)cc1C
",3.12886,0.599395692822,2.722808831982878
"C[C@H]([NH2+][C@H]1CCCS[C@@H]1C)c1ccccc1OC(F)F
",3.1965,0.890252938212,4.42791644272466
"C[C@H]1CC[C@@H](C(N)=O)CN1c1cc([C@@H](C)N)cc[nH+]1
",0.6106,0.853003227314,4.545262481812938
"CCOc1ccccc1C[NH2+]CCn1c(C)nc2ccccc21
",2.50702,0.680639761245,2.8418699681517885
"Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)c1
",2.31992,0.8473577688420001,3.152639871829168
"Cc1csc(CN(C)Cc2ccc(N)cc2)n1
",2.66572,0.8413457682979999,2.118213697225171
"Cc1ccc(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2=O)cc1F
",2.94762,0.918621951523,2.6884024676311182
"C[C@H]1COC[C@@H](C)N1C(=O)c1cccc(Cl)c1Cl
",3.2428,0.780948882347,3.1131779796225936
"CC(C)[NH+](CCNC(=O)Nc1ccncc1)C1CC1
",0.6588,0.718646788647,3.819444902687706
"CC(C)(C)c1nnc(CNc2ccc(F)cc2OCC2CC2)o1
",3.9071,0.8456389227109999,2.5046616479738333
"Cc1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)no1
",2.01152,0.8562183193649999,2.310596497161536
"CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c2ccccc21
",3.9845,0.614576359063,3.9810803182961
"CC1CCN(c2cc3c(cc2NC(=O)c2ccc(C(C)(C)C)cc2)n(C)c(=O)c(=O)n3C)CC1
",4.0233,0.575290527355,2.4998322090483267
"C[C@H]1CCC[C@H](C(C)(C)C(=O)[O-])C1
",1.5888,0.657704711373,3.806897233919308
"C[C@]1(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)CCC[NH2+]C1
",-0.6707,0.752961167906,4.636186128211588
"Cc1n[nH]c(-c2ccc(C(=O)N(C(C)C)C3CCC3)cc2)n1
",3.18322,0.928940945421,2.546450973832407
"CCC[C@@H](C[NH3+])[C@@H](O)C(F)(F)F
",0.5678,0.674788965049,4.477707914096602
"CNS(=O)(=O)c1cc(C(=O)Nc2ccc(OC(C)C)cc2)c(C)o1
",2.53562,0.8310231115539999,2.2839956442267053
"C[C@H]1CCN(C(=O)Nc2cccnn2)C[C@@H]1O
",0.7112,0.765468254365,3.232521011452397
"O=C(N[C@H](c1ccccc1)c1ccco1)N1CCC[C@H](CCO)C1
",3.173,0.8731505578030001,2.9670582775579017
"C[C@H](Nc1ccc(CN2CCCC2=O)cc1)C(=O)N(C)Cc1ccccc1
",3.268,0.8057241434129999,2.5023129488412947
"O=C(NNC(=S)Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
",1.3389,0.5125788747600001,2.0559077369703544
"O=C([O-])C[NH2+]C[C@@H]1CCCO1
",-2.5213,0.519656176031,4.898672141707904
"C[C@H]1C[C@H]1NC(=O)Nc1cccc(C[NH+]2CCC[C@@H]2C(N)=O)c1
",0.2491,0.642236602692,4.538204730900629
"Cc1csc([C@@H](C)NC(=O)N[C@H](CC(C)C)C[NH+](C)C)n1
",1.37092,0.719628113716,4.160683214879175
"COc1cccc(Oc2ccc(-c3ccc(C(=O)NC(C)C)cc3)nn2)c1
",4.0827,0.687659801554,2.0156114763235347
"COc1cccc(-c2cc(C(=O)[O-])cs2)c1
",1.7872,0.817453836945,2.548699244579101
"Cc1cccc(CN2C(=O)[C@@]3(c4ccccc42)c2c(oc4ccccc4c2=O)C(=O)N3CCCO)c1
",3.73002,0.456707250063,3.4849314365148647
"Cc1cccc(COc2cccc3c2CC[C@H]3[NH3+])n1
",2.19822,0.916380938994,3.2256501962620567
"C[C@H](Oc1cccc(F)c1)C(=O)Nc1ccc2c(c1)COC2
",3.2619,0.927132481072,2.54400225228194
"Cc1ccc(F)c([C@H](N)C(F)(F)F)c1Cl
",3.34962,0.736034472765,3.0528531937718575
"CN(C)c1ccc(CCNC(=O)Cc2ccc[nH]2)cc1
",1.9821,0.848237128,2.194897981626255
"N#Cc1ccccc1N1CCCN(C(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
",3.80438,0.667108480547,4.1418412322831575
"Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccsc1
",1.77902,0.7134936481380001,2.3937413127398606
"Cc1cc(N(C)C)ccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1
",3.75382,0.804024303431,2.180310368421185
"Cc1cc(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
",1.42794,0.6318299491570001,2.2476906414601867
"COc1cc(C(=O)Nc2nc(C[NH+]3CCC[C@H](C)C3)cs2)c([N+](=O)[O-])cc1OC
",2.1356,0.52573675897,4.046564436603152
"CCn1c(NCc2ccco2)c(/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
",3.863,0.519240202876,2.9290258151021678
"CCCc1nc(C(=O)N[C@@H](c2ccccc2)C(C)C)n[nH]1
",2.8843,0.850629373899,2.806734957322845
"O=C(c1cc2cccc([N+](=O)[O-])c2[n-]1)N1CCC[C@H]1c1ccsc1
",3.744,0.521774448197,3.8142663096919844
"Cc1nn(-c2ccc(Br)cc2)c(NC(=O)[C@H](C)[NH+](C)C)c1C
",1.72314,0.872750445964,3.5993823603095048
"Cc1cc2c(cc1Br)N(C(=O)Cc1cccnc1)C[C@H](C)O2
",3.50912,0.803575100913,2.9504874702897386
"N/C(=[NH+]\[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(C(F)(F)F)cn1
",1.4625,0.327627672721,3.4774020062011246
"CC[NH2+][C@H](Cc1cccc(Cl)c1)[C@@H]1CN(C(C)C)CCO1
",1.9436,0.874727658674,3.935221941830189
"CC(=O)NC[C@@H]1CCCN(C(=O)/C=C/c2ccc(-c3ccccc3)s2)C1
",3.803,0.791385441809,2.754043944998404
"CC(C)(C)c1cc2[nH]c3c(c(=O)n2n1)CN(Cc1ccsc1)CC3
",2.9399,0.771873811284,3.080654749691376
"CC[C@@H](Cc1ccc(C)cc1)NC(=O)NC[C@](C)(O)c1ccco1
",3.11602,0.720586623636,3.266757067126544
"C[C@H]([NH3+])c1c(F)cccc1N1CCC(C)(C)C1
",2.3649,0.8414648401629999,3.4874435658033938
"CC(=O)Nc1c(C)cc(NC(=O)Cc2cccnc2)cc1C
",2.8380400000000003,0.904852944087,1.97931478215523
"CCn1cc(CCNC(=O)Nc2cccc(Cl)c2)c2cccnc21
",4.0738,0.706670561046,2.1460140748930296
"Cc1ccc2c(C(=O)N3CCC[C@H]3C)cc(-c3cnn(C(C)C)c3)nc2c1
",4.61212,0.65319525423,2.873173567170335
"CC(=O)N1CCc2cc(NC(=O)c3cc(F)c(F)cc3Cl)ccc21
",3.7795,0.812909711292,2.098925111682327
"O=C(NCc1nnc2n1CCCCC2)N1CCC[C@@H]([NH+]2CCCC2)C1
",0.3572,0.848040128299,4.108337259278953
"CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.9561,0.728221303049,4.353736304049946
"C=CCN1C(=O)/C(=C\NC23CC4CC(CC(C4)C2)C3)C(=O)NC1=S
",1.858,0.355639777491,4.175302357505048
"CSc1ccc(C(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)cc1
",3.0863,0.665177759847,3.82622660786696
"Cc1ncccc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
",3.69052,0.8544756561589999,2.719009955834304
"CCC[C@@H](C)[NH2+]Cc1coc(-c2ccc(C)cc2)n1
",2.9020200000000003,0.8592460716179999,3.5676520144438766
"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(Cl)c1-n1cccn1
",1.9888,0.8541888552240001,3.1323452205943103
"CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)c1
",2.2596,0.839254325152,2.5833114065368648
"O=C([O-])c1cc(F)ccc1OCc1ccc2c(c1)OCO2
",1.4969,0.861100099426,2.3681605435090933
"Cc1ccc(C)c(C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1
",1.7341400000000002,0.912246831887,4.1357538526016695
"C[C@@H](CC(=O)c1ccccc1F)C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1
",2.9563,0.789955190486,2.888665512907352
"C[NH+](Cc1cc(C#N)cs1)C1CCC1
",1.18698,0.801783341811,4.54228306489552
"CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1ccc(F)c(F)c1
",3.3289,0.8181155075480001,1.9394822316517573
"O=C(CCCn1ccnn1)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1
",1.7038,0.648546875667,2.6442408595984883
"O=S(=O)(c1ncn[n-]1)N1CCOCC1
",-1.5453,0.631618773057,3.753207893384445
"O=C([O-])CNC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
",0.2098,0.8558680313699999,2.5126477824214706
"C[C@H]1C(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1C
",1.4185,0.365029792831,2.9829244236703847
"COc1ccc(OC)c2c1[C@@H](C)[C@@H](C)[C@H]2Br
",3.893,0.7422489414550001,3.597276262983113
"C[NH2+][C@H](C)c1ccnc(Sc2ncn[nH]2)c1
",0.6051,0.830702124832,4.235147198441604
"CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CN2CCCCCC2=O)cc1
",2.162,0.6218876348569999,2.484265252690712
"COCCN(CCC#N)C(=O)Nc1nc(C(C)C)nn1C
",1.33248,0.8271452557469999,2.8918347135495783
"CC(C)(C)C[C@@H]1CCCN1C(=O)Nc1ccc(N2CCOCC2)c(F)c1
",4.0948,0.846598064703,2.7881447837760653
"CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccsc3)ccc21
",4.162,0.8579728220239999,2.434645302110709
"Fc1ccc(CN2CCc3nc(N4CCOCC4)ncc3C2)cc1
",2.0106,0.8664062753020001,2.22922587007886
"Cc1ccc(C)c(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1
",3.81324,0.792678856898,2.6443795565683104
"Cc1ccc(O)c(C(=O)NCc2ccc(C(=O)[O-])o2)c1
",0.58712,0.864947523778,2.475626564622207
"CCC[NH2+][C@@H]1CCC[C@H]1CCOc1ccc(F)cc1
",2.7367,0.8024327100390001,3.8417919395699247
"CC[C@@](C)(C[NH3+])[C@H](O)c1cc(Cl)c2c(c1)OCO2
",1.7603,0.884224432627,4.081301056545671
"O=C(Cc1ccc2c(c1)OCO2)N(Cc1ccco1)c1nc2ccc(Cl)cc2s1
",5.0473,0.428352701728,2.4078549667700937
"CNS(=O)(=O)c1ccc(C(=O)NCc2cccc3ccccc23)cc1
",2.6779,0.7366177767000001,1.7867487443023204
"COC(=O)C(C[C@@]1(c2ccccc2)CC1(Cl)Cl)=C(Cl)Cl
",4.7543,0.423482796698,3.5558107385894613
"C[C@H](c1ccccc1F)N(C(=O)NCc1ccc(O)c(F)c1)C1CC1
",4.1056,0.823899390998,2.787928220139481
"COC(=O)[C@H](c1ccccc1F)[C@H]1C=C[C@@H](NC(=O)c2cc(F)cc(C(F)(F)F)c2)C1
",4.6149,0.401928657203,3.6679894834501656
"COS(=O)(=O)Cc1ccccc1
",1.1628,0.6735995030320001,1.9964212816875584
"Cc1cccc(OC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
",4.38242,0.29472105504,2.054155880913095
"CCc1ccc([C@@H](COC)NC(=O)[C@@H]2CSC(=O)N2)o1
",1.4707,0.8392666453000001,3.6313034667615183
"COC(C)(C)CNC(=O)Cn1c([S-])nnc1-c1cccc(C)c1
",1.70052,0.821526097677,2.9855199927540554
"CCOC(=O)C1=C(C)Nc2nc(COC)nn2[C@@H]1c1ccc2c(c1)OCCO2
",2.0477,0.783782653664,3.3267510001974063
"CCO[C@@H]1C[C@@H](NC(=O)Nc2cc(C(=O)N(C)C)ccc2F)C12CCC2
",2.9967,0.836142274068,3.716820711554989
"O=C(COn1nnc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(F)cc1
",1.49,0.593993299264,2.4118262619429327
"CCCOc1ncnc(N2CCC[C@H]2C[NH+](C)C)c1N
",-0.0391,0.787794585939,3.9473218882888186
"CC(C)n1nccc1NS(=O)(=O)c1ccc(C(N)=O)cc1
",1.3637,0.87859228644,2.1816970617277156
"Cc1cc(C)cc(OCCN(C)C(=O)c2ccc3c(c2)OCC(=O)N3)c1
",2.78534,0.8911143100460001,2.331174484194957
"CN(C(=O)c1ccc(F)cc1)C1CC[NH+](Cc2ccncc2)CC1
",1.5402,0.933069030653,3.2880227705452025
"C[C@H]1CCC[C@@H](C(=O)N2CCc3c([nH]c4ccccc34)C2)C1
",3.8789,0.8239439884280001,2.9992970175678284
"Cc1cccc(N)c1C(=O)Nc1ccc(Br)c(C)n1
",3.29544,0.820022051108,2.212893322222742
"O=C(CN1CCc2cc(F)ccc2C1)N1CCOCC1
",1.0426,0.821338879267,2.079642320590376
"CN(C[C@H](O)c1cccc(Cl)c1)[C@@H](CCO)c1ccccc1
",3.4289,0.8045095272439999,2.8975540274933844
"CCN(C[C@@H]1CCCO1)C(=O)C(C)(C)c1cccc(C#N)c1
",2.86338,0.833608837361,2.924388092671059
"COC(=O)c1ccc(C[NH+](C)CC[C@H]2CCCC[NH+]2C)o1
",-0.4618,0.725462297939,5.40558222641691
"CS[C@@H]1CC[C@@H]([NH2+]Cc2nc3c(s2)CCC3)C1
",1.9793,0.910366870102,4.786768626837012
"CCOc1ccccc1N1CCN(CC(=O)Nc2cccc(C(C)=O)c2)CC1
",3.0486,0.738664880355,1.8814565831242012
"COc1ccnc(NC(=O)c2occc2Br)c1
",2.698,0.941520894037,2.3498598510713262
"C/[NH+]=C(/NCCc1cccs1)NCc1ccc(F)cc1
",0.8755,0.573901490334,2.8450409943304287
"C[C@@H]([NH3+])Cc1ccccc1[S@@](=O)c1ccccc1
",2.0262,0.902239928585,3.5830665750607693
"COC(=O)CN(CC#N)CC(=O)N(C)c1nccs1
",0.10448,0.55779231852,2.9181258666014416
"CC[C@@H]1CN(C(=O)c2nc(C)ncc2Cl)C[C@H]1N1CCOCC1
",1.62122,0.845139848245,3.456849439272064
"Cc1cc(/C=C2/C(=O)N(C)C(=O)N=C2[O-])c(C)n1-c1ccc(N(C)C)cc1
",1.89434,0.782977578426,2.9864886594144178
"CC[C@@H](NC(=O)NCc1ccc(C#N)cc1)c1ccc(C)c(F)c1
",3.9563,0.843841301406,2.506404531625796
"CCC1(CC)CCN(c2cc(Br)ccc2C[NH2+]C)C1
",3.1588,0.868741797791,3.502433558909133
"CCOC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCc3n[nH]cc3C2)cc1
",0.5546,0.705588878772,4.1978537968827405
"Cc1ccc(Cl)c(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1
",2.66302,0.8575514093800001,2.777154735492788
"Cc1nc(-c2ccccc2)sc1CN1CC[C@](O)(C(F)(F)F)C1
",3.61762,0.901858611407,3.0989325073547316
"COc1ccc([C@@H]2CCCN2C(=O)C2=NC=C(C(C)=O)C2)cc1
",2.6763,0.855119769597,3.085405447443488
"CC[C@@H](C)NC(=O)C1CN(c2nc3ccccc3s2)C1
",2.6472,0.937566529696,2.551399635541566
"CC(=O)Nc1nc2ccc(NC(=O)c3c(C)cc(C)cc3C)cc2s1
",4.4322599999999985,0.700022677183,2.0916519050729634
"Cc1cc2c(cc1C)S(=O)(=O)[C@@H](C)[C@H](C)[C@@H]2[NH3+]
",1.39834,0.7683885320389999,4.516817478924027
"COC(=O)CSc1nnc(N)n1[C@H](C)C(=O)Nc1nc2ccc(C)cc2s1
",2.24322,0.472674012975,2.926909032757381
"CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCC[C@H](C(=O)NCC3CC3)C2)c1
",1.7164,0.608214159018,4.262352743560875
"C[NH+](C[C@@H]1CCCOC1)C[C@@H]1C(=O)C(C)(C)OC1(C)C
",0.7004,0.8404229638680001,4.982716809025026
"CC[C@H]1CCCC[C@@H]1NC(=O)CCc1nncn1-c1ccccc1
",3.2849,0.870897443249,3.046645969865596
"CCCCN(C(=O)c1cccnc1)[C@H](C)c1ccccc1
",4.0851,0.769612235249,2.3491174605822973
"CC[NH2+][C@H]1CC[C@H](Oc2cccc3ccccc23)C1
",2.7230000000000003,0.889643612982,3.692592933575917
"CC[C@H](C)Oc1cccc(NC(=O)C(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c1
",1.1283,0.698402205733,4.474417270935155
"COc1cccc2ccc(C[NH+]3CC4(CC[NH2+]CC4)C[C@@H]3C(=O)[O-])nc12
",-1.5059,0.739418099136,5.642947836148705
"COc1ccccc1C[C@@H](C)Cc1nc(C(C)(C)NC(C)=O)no1
",2.8707,0.837466882267,3.0105386721121765
"Cc1cc(C)c(C(=O)[C@H](C)Oc2ccccc2N)cc1C
",3.84426,0.663196343176,2.4889774605822983
"O=C(NCc1cccs1)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc21
",2.8775,0.624731307071,2.9095288144563174
"Cc1ccc(-c2nc(CCNC(=O)N[C@@H](C)[C@H](C)CO)co2)cc1
",2.50862,0.726385028152,3.1300252646007096
"CC(C)(C)OC(=O)N1CCCC[C@@H]1COCc1cncs1
",3.4493,0.836151183829,3.0085954527596126
"CCOC(=O)CN1CCO[C@@H](c2ccccc2F)C1
",1.7621,0.7850221753309999,2.565595604187465
"CC(C)C[C@@H](O)CNC(=O)Nc1cccc(-c2ncon2)c1
",2.2651,0.76137304889,2.9498688598679017
"Cc1ccc(C)c(N2N=C(C(=O)N3CC[C@H](C)[C@@H](O)C3)CCC2=O)c1
",2.01554,0.8971182958249999,3.297388358096176
"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)CCc1ccccn1
",2.2523,0.67050550456,2.8536253142711256
"O=C(c1cnn(Cc2ccccc2)c1)N1CCC(OCc2ccccc2F)CC1
",3.8919,0.617474575999,2.1766893559103657
"COc1ccc(CC(=O)N2CCNCC2)cc1
",0.6695,0.850416915838,1.775774588119992
"Cc1csc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1
",3.30752,0.850288849277,2.8601902995144943
"CC(C)OCCCNc1ccc(F)cc1[N+](=O)[O-]
",2.9609,0.458103940708,2.1018169958506263
"COc1cc(CN(C(=O)Nc2cnccc2C)C2CC2)ccc1O
",3.30072,0.868042556067,2.2303058235078144
"Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)cc1
",3.68222,0.362534328048,2.4348938153539965
"O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1c(F)cccc1F
",3.4846,0.683464353317,2.5871744085679893
"CNc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc2ccccc2c1
",4.5982,0.281584231367,2.357361298195469
"C[C@@H]1C[C@@H]([NH3+])CN(C(=O)c2cc(=O)c3ccccc3o2)C1
",0.8855,0.858550776516,3.5502918244899035
"CN(C)C(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
",0.2971,0.520558093756,3.5162259937155436
"CC[C@H](C)N(C)C(=O)Nc1ccc2c(c1)CCC2
",3.4375,0.8520874372059999,2.542955112295889
"N#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(O)cc1
",2.09208,0.405516486353,2.693997418080386
"CC(C)n1ncnc1C[C@@H](C[NH3+])c1ccccc1Br
",2.1897,0.919225241426,3.597114859146344
"COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(N)=O)cc1
",1.8596,0.474263148323,2.0907167880161057
"Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccncc2)cc1C
",5.13144,0.3611352057,2.7670990671885285
"O=C(Cc1ccccc1Cl)Nc1ccccc1-c1ncc[nH]1
",3.9113,0.7417179181460001,2.0493002802636795
"CC(C)S(=O)(=O)NC[C@@H](C)c1ccc(-c2ccc(C#N)cc2)cc1
",3.65658,0.8476060557680001,2.609207902881405
"CCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(Cl)cccc3s2)c1
",3.9956,0.7157309516060001,2.1055953757466206
"C[C@@H](NC(=O)Nc1ccncc1)c1ccc2c(c1)OCO2
",2.693,0.905159027863,2.470248835109409
"CCc1nc([C@H](C)[NH2+][C@H](C)c2nccs2)cs1
",2.5476,0.903564925225,4.4153662037600885
"CCCC(=O)Nc1ccc(C[NH2+]C2CCN(C(=O)c3ccoc3)CC2)cc1
",2.3864,0.7857644162199999,3.046875665980034
"Cc1ccc(-c2n[nH]cc2CN(C)[C@H](C)CS(C)(=O)=O)cc1
",2.25002,0.888046284385,3.251760274259963
"CCOc1cc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2SCC)ccc1C
",3.51272,0.740857376519,3.129278907546725
"CC[C@H](NC(=O)NC[C@H](O)c1ccccc1C)c1c(C)nn(C)c1C
",2.82926,0.748621974301,3.1690623399966267
"COc1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc(OC)c1
",4.7847,0.425513829113,2.868923582599804
"O=C(C1=CCCCO1)N1CC=C(c2c[nH]c3ccccc23)CC1
",3.4779,0.90272444789,2.723770542204603
"CC(C)S(=O)(=O)N1CCC(C(=O)NCC(F)(F)F)CC1
",1.1151,0.855895971304,2.3485439019003143
"C[C@H](CCCO)NC(=O)N1CCC[C@@H]1c1cccc(Cl)c1
",3.3475,0.85977307066,2.8655408466541785
"CC[C@H]1C[NH2+][C@@](C)(CC)CN1[C@@H](C)c1c(C)noc1C
",2.1787400000000003,0.922161227832,4.867786039794258
"COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(NC(C)=O)cc4)ncnc23)cc1
",4.3227,0.275566513662,2.3500655885497843
"COc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cc(Cl)ccc1F
",3.4134,0.620892360432,1.8694146221718368
"COc1ccc([C@@H](CO)[NH+](C)Cc2cc(Br)c(O)c(OC)c2)cc1
",1.9202,0.6722964702069999,3.8418202755599
"CCN[C@@H](c1ccccc1OC)C(C)(C)[NH+]1CCCCC1
",2.1932,0.842550455532,3.94083586996952
"O=C(NC[C@](O)(c1cccs1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
",3.8306,0.816496269604,4.514266401011807
"CCC[C@H](C)c1nnc(NC(=O)[C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1
",4.05014,0.78296284743,3.1917535452960166
"Cc1cc(C)c(CNc2ncnc3[nH]ncc23)c(=O)[nH]1
",1.27014,0.67298371433,2.7128825970108696
"O=C(N[C@@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccnc2ncccc12
",3.7396,0.534861808123,2.531457947191715
"Fc1ccc(-c2cnc(C[NH+]3CCC(OCc4ccccc4F)CC3)o2)cc1
",3.3839,0.6934040375820001,3.278463642223639
"Cc1noc(C[NH+]2CCC[C@H](CCC(=O)N3CCCC3)C2)n1
",0.57552,0.880473022302,4.267948700260136
"CCN[C@H](c1cc(F)c(C)cc1F)C(F)(F)C(F)(F)F
",4.12142,0.793720538608,3.2321953368990317
"O=C(c1cccc(-c2ncc[nH]2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
",2.2234,0.734600937391,2.148629766884886
"CC[C@H](C)NS(=O)(=O)c1ccc(Cl)c2ccccc12
",3.57,0.914703992118,2.374554085449793
"CN(/C(N)=[NH+]/N)C1CCC(C)(C)CC1
",-0.8440000000000001,0.233597616241,3.759788277999831
"CSC[C@H]1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)C1
",2.1481,0.903646104673,3.2661474873747163
"CC(=O)c1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccccc2)c1
",2.1472,0.492919472375,2.5472124188630283
"CCn1c(=S)sc2c(=O)[nH]c(-c3ccccc3)nc21
",3.20249,0.725994502053,2.4731976614732356
"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1
",1.88222,0.699279422199,3.659103866569733
"O=S(=O)(Cc1ccccc1)Cc1nnc(-c2ccccc2F)o1
",2.9907,0.7106834011929999,2.1496502624843234
"Cc1cc(N2CCC([NH+](C)CCCc3nnc(C)o3)CC2)nc(C)[nH+]1
",0.32026,0.834157523914,4.812106636456781
"CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12
",0.9805,0.911924901539,2.8821187357984237
"Cc1ccc(C[NH+]2CCC(N3CCC(C(=O)NCc4ccccn4)CC3)CC2)o1
",1.55872,0.783737552704,3.3343206681275603
"C=C(CSc1cc(N)ccc1C)C(=O)OCC
",2.78862,0.375942175893,2.4795976855194866
"CNC(=O)c1ccc(C)c(N[C@@H](C)c2ccoc2)c1
",3.12072,0.873961686222,2.682100925909769
"CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)n1nc(C)c2c(C)onc2c1=O
",3.20798,0.765095229543,2.95486863838952
"Cc1noc(COC(=O)c2cnc([C@@H]3CCCO3)s2)n1
",2.0430200000000003,0.801151580345,3.2479220493346688
"COC(=O)[C@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H]1C
",0.2648,0.717304283309,3.4415372116635985
"Cc1cc(C[NH+]2CCc3ccccc3C2)cs1
",2.19772,0.8282789464110001,4.160978883529145
"CC(C)c1cc(C(=O)N(C)[C@H]2CC[NH+](C)C[C@H]2C)c(O)c(C(C)C)c1
",2.6341,0.876490961197,4.510495140253122
"CC(C)C[C@@H]1NC(=O)N(CCN2CCOCC2)C1=O
",0.2851,0.745687011117,2.8175659476804498
"Cc1c(C(=O)NCCC[NH+]2CCCC[C@@H]2C)cnn1-c1ccncc1
",1.1529200000000002,0.7841632737809999,4.0943056657884815
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)CCOC)C2)c1
",1.2598,0.7483310756559999,2.854042308999416
"CCN(CC)c1ccc(CNS(C)(=O)=O)cn1
",0.977,0.836681806208,2.28005052832885
"CC[C@H](NC(=O)C(=O)Nc1cccc(N(C)C(C)=O)c1)c1ccncc1
",2.2703,0.807610547831,2.7760152526907116
"O=[N+]([O-])c1c(NC2CCCCCC2)nc2sccn12
",3.4387,0.519697123556,2.6054318805874535
"CCC[NH2+][C@H]1CC[C@@H](N(C)CC2CC[NH+](C)CC2)C1
",-0.2626,0.705349676701,5.642860424418409
"CCCc1cc(=O)oc2cc(OC(=O)[C@@H](C)SC)ccc12
",3.4024,0.471608836794,2.9039801131021914
"C[NH2+][C@H](Cc1cccs1)Cc1nccn1C
",0.8286,0.832667086753,3.9288461950971225
"O=C(NCc1ccccn1)c1cccc(NC(=O)N2CCSc3ncccc32)c1
",3.5508,0.676639714664,2.4048690844171543
"C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)NCCC2CC2)C1
",0.789,0.665878025519,4.618378162286311
"CCO[C@@H](C)C(=O)NNc1cc(C#N)cc(Cl)n1
",1.47478,0.629928949595,3.1517530338029527
"COc1ccc([C@H](NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)C(C)C)cc1
",2.6837,0.775982850761,3.0667597959844306
"CCCCS(=O)(=O)NCc1cn(C)nc1C
",0.94802,0.823100634789,2.416889083577312
"Cc1ccccc1OCC(=O)N[C@H](C)c1c(C)noc1C
",2.85606,0.911725666745,2.5948217576645245
"Cc1n[nH]cc1C[NH2+]CCN1CCN(C(=O)OC(C)(C)C)CC1
",0.33422,0.7829272299590001,3.5441703018199866
"Cc1ccsc1/C=N\c1ccccc1O
",3.51272,0.74944323235,2.479561741344167
"COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccccc1F
",1.9685,0.803547102093,2.6092802802636808
"CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2ccc(C(C)=O)s2)C1
",4.4077,0.539256745791,2.8167361431016715
"O=C(NNc1c(F)c(F)c(F)c(F)c1F)[C@@H]1C[C@H]1c1cccc(F)c1
",3.768,0.366116788731,3.3003971816255864
"Cc1cc([C@@H]2CCCc3nc(N)sc32)ccc1Br
",4.2644199999999985,0.816682563854,3.12213750143616
"COCCOC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
",2.8996,0.611948805547,1.9351447433880349
"C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2O)OC(C)(C)C3)CC1
",0.0559,0.676653643608,3.5297138735392792
"Cc1cc(=O)[nH]c(-c2ccc(N3CCC(c4ccc(F)cc4)CC3)[nH+]c2)n1
",3.08252,0.766353991699,3.2847614647966017
"COc1ccc(O)c(C(=O)Nc2cc(C)nn2C)c1
",1.69502,0.888245861557,2.0389829671931565
"CC[C@H](C)CN(C)c1cc(Cl)c(Cl)cc1N
",4.0579,0.797700615351,2.8495284693446137
"Cc1c(C=O)cccc1[N+](=O)[O-]
",1.71572,0.38344446282,2.2206939652539908
"CCS(=O)(=O)NCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C
",0.2704,0.748652146279,3.1473194954997314
"Cc1c(C(=O)NCc2c(F)cccc2F)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12
",3.05452,0.572493464591,3.1620529283679097
"Cc1ccc([C@@H](C)Nc2ncnc(Cl)c2C)cc1F
",4.05904,0.8296476878200001,2.682007931603639
"CN(CCCOc1ccccc1)C(=O)[C@H]1CCC(=O)N1
",1.1925,0.803850966507,2.542351659833063
"Cc1cccc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)c1
",4.07974,0.708191096258,2.112432135093698
"Cc1cc(C(=O)Nc2[nH]ncc2C(N)=S)ccc1F
",1.7437200000000002,0.752379494128,2.4651755707434533
"CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1
",3.2661,0.43196728757,2.169485830933354
"O=C(Nc1nc2c(Cl)cccc2s1)c1c(F)cccc1Cl
",4.9945,0.683292048778,2.0505244548519883
"COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]2[NH+]=c3ccc(Cl)cc3=C2C)CN1C(C)C
",-1.2665,0.6767174494670001,4.494805295441057
"COc1cccc(-c2csc(C[NH2+]C(C)C)n2)c1
",2.2905,0.9002392720710001,2.9786796793855803
"O=C(N[C@@H]1CCc2[nH]ncc2C1)N[C@@H]1C[C@H]2CCCc3cccc1c32
",3.1311,0.777936816356,3.842749685707668
"Cc1ccc(C[C@@H](C)NC(=O)CSc2nc(C)n[nH]2)c(C)c1
",2.56946,0.8013664153710001,3.0315573234402913
"CC(C)(NCN1C(=O)CC2(CCCC2)C1=O)c1ccc(Cl)cc1
",3.4415,0.840014910968,3.1779139977393456
"COc1cc(/C=N/NC(N)=O)c(Br)cc1OC(C)=O
",1.3852,0.380703837195,2.362824509135377
"CCc1cc(CNC(=O)N[C@H]2COc3c2ccc(C)c3C)on1
",2.78674,0.90387998291,3.119253968153547
"O=C(CSc1ccccc1F)N1CCC[C@H](c2nc3ccccc3s2)C1
",4.9337,0.570579735852,2.6381546251603467
"NC(=O)c1ccc(COc2cccc(F)c2)c(N)c1
",2.0858,0.829493301642,1.9021107722618196
"COCc1ccccc1C(=O)N[C@H](CO)C(C)C
",1.5797,0.813968596604,2.4518440856082915
"CCCNc1cc[nH+]c(CSc2nccn2C)c1
",2.3484,0.814465819023,3.5896997455185424
"CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O
",5.01022,0.431292541487,3.0257717645596265
"CCC(=O)Nc1ccc(C)c(NC(=O)CCCc2cc(C)sc2C)c1
",4.98326,0.7021387160079999,2.1331161191197854
"COC(=O)[C@]1(F)C(=O)NC(=O)N[C@@H]1OC
",-1.3204,0.469456544869,3.9471187614335084
"CC(C)c1nnc(N[C@@H](CCO)c2cccs2)s1
",3.2586,0.840120530776,3.1157058272280165
"C[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N1CCCC1
",1.1149,0.917529276214,2.3835030621149933
"C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@@H]1CCCO1
",1.5889,0.913015015619,2.895818755340988
"CCSC1(CNC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCOCC1
",3.4868,0.8301300924449999,3.8434301069050263
"CC(C)[NH+]1CCN(C(=O)c2cc(F)ccc2Br)CC1
",1.3373,0.8792899477700001,3.4612226121635707
"Cn1cc(C(=O)NC2CC[NH+](Cc3ccc([S@](C)=O)cc3)CC2)cn1
",0.1348,0.8166128363040001,4.088432530281266
"CCOC(=O)CN1C(=O)/C(=N\NC(=O)[C@H]2COc3ccccc3O2)c2ccccc21
",1.2566,0.595529902852,2.886461719042165
"CSC(C)(C)CNC(=O)CCn1ccc2ccccc21
",3.2892,0.8703939648350001,2.4947075536331957
"C[NH2+][C@H](COC)[C@@H]1CN(C(C)C)CCO1
",-0.6962,0.691002537058,4.409313767927952
"CC[C@@H](C)Oc1cccc(NC(=O)c2cnc3nc([O-])[nH]c(=O)c3c2)c1
",1.8213,0.7267132568870001,3.2314910429962964
"CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",1.4022,0.729599748459,5.157509379948059
"CCN(C(=O)c1ccc(-n2cnc3ccccc32)nc1)c1cccc(F)c1
",4.2263,0.525408905711,2.263817086098376
"n1onc2c1Nc1nsnc1N2
",0.7217,0.538176567692,4.4632338691001445
"COc1cc(/C=N\Nc2nnc(C)n2N)c(OC)cc1Br
",1.5260200000000002,0.483905930725,2.6529364586284565
"O=C(NCCc1ccccn1)N[C@H](CO)c1ccco1
",1.2499,0.748836148521,2.7496682031808235
"O=C1N[C@H](c2ccc(-c3ccccc3F)s2)N2CCOC[C@H]12
",2.3834,0.92476689566,3.5004196137216743
"CCC[NH2+][C@@H](c1cscc1C)C1CCC(C)CC1
",3.89732,0.804949713511,4.226552886051545
"C[NH+](CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1
",0.8033,0.7304752098459999,3.760459487353959
"O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Cl)c1Cl
",3.8365,0.629309179636,2.0550630063724338
"C[NH+](C)CCC(=O)Nc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1
",1.5984,0.495076567353,2.8229818361606385
"CC[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CC[NH+]1CCC[C@@H]1C
",-0.9488,0.600240519737,6.126107556204579
"CC(C)n1cc2cc(NC(=O)C(=O)N[C@@H]3CCC[C@@H]([NH+](C)C)C3)ccc2n1
",1.1276,0.713102447179,4.088015083757553
"COC[C@@H](C)NC(=O)N[C@H](CO)c1ccco1
",0.6471,0.6958754188259999,3.1723549312559967
"O=c1c2cnc3ncnn3c2ccn1CCCO
",-0.1784,0.713994249365,2.6695482662286008
"CCc1[nH+]ccn1CC(=O)N1CC[C@@H](Cc2cccc(C(N)=O)c2)C1
",1.0547,0.863531781708,3.648731338515287
"Cn1cc(C(=O)C[C@H]2CCCN2S(=O)(=O)c2cccc(-n3cnnn3)c2)cn1
",0.8219,0.5705548334480001,3.1359544617358672
"CCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccccc3)C2=O)cc1
",1.5233,0.785573756934,3.2085523840190766
"C[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(Cl)nc2)[C@@H]1C
",2.838,0.8673693452689999,3.208693251043708
"Cc1cccn2cc(-c3ccc(NC(=O)C4CCN(C5=NS(=O)(=O)c6ccccc65)CC4)cc3)nc12
",4.1093199999999985,0.440463994742,2.615314653841999
"CCCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cc(OC)cc(OC)c1
",3.4215,0.7024794136139999,3.0101309671614485
"C[C@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(F)c(F)c1
",-0.4371,0.721388987249,4.0180632962132785
"Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2nsnc2c1
",4.89992,0.27244828022,2.5151417741430606
"COC(=O)C(C)(C)NC(=O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2
",-0.0513,0.723801580478,5.451796941010578
"C[C@H](CC#N)N(C)C(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1
",2.36128,0.857849712525,2.7750806807223736
"O=C(CCC(=O)c1cccs1)Nc1ccc(Oc2ccc(Cl)cc2)nc1
",5.1904,0.545668736285,2.087880566386737
"CCOc1ccc(Br)cc1C[NH2+][C@H](CC)CO
",1.6821,0.811448900285,3.79095426814453
"O=C(Cn1nc(-c2cccs2)ccc1=O)N[C@H](Cc1ccccc1)C(=O)[O-]
",0.4492,0.652250644286,2.9366937680221152
"CCc1nc(C(=O)N2CCSC[C@@H]2C)n[nH]1
",0.9446,0.847851887412,3.4407223154984603
"C[C@@H]1C[C@H]1NC(=O)NCc1cccnc1OCC(F)(F)F
",2.2303,0.8787762272990001,3.1176657625946174
"Cc1cnc(CCN(C)C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)s1
",3.90582,0.804069814189,3.5288902811730987
"COc1ncc(C(=O)N2CCC[C@H]2c2nc(C(C)C)cc(=O)[nH]2)cn1
",1.6692,0.91345283879,3.2208022191839127
"CC[C@H](NC(=O)CNC(=O)c1cc2ccccc2[nH]1)c1ccc(C)cc1
",3.47362,0.623446984756,2.4779223732728326
"Cc1cc(CN2CC[NH+](C[C@@H]3CCOC3)CC2)sc1Br
",1.5560200000000002,0.885853264077,4.478296054639708
"O=C(COc1ccccc1)Oc1cc(-c2ccccc2)c2oc(=O)sc2c1
",4.5059,0.36119750444,2.2616050270765804
"COc1ccc(C2(C[NH+]3CCC(NC(=O)c4cc[nH]n4)CC3)CC2)cc1
",0.9272,0.732560354208,3.745614104848277
"COc1ccc2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)oc2c1
",3.85132,0.6821598534309999,2.0682340537461137
"O=C(N1CCC[C@H]1C[C@H](O)c1ccccc1)C1(O)Cc2ccccc2C1
",2.631,0.887277520651,3.2663413806139623
"Clc1ncc(Cl)c(NCC2CCOCC2)n1
",2.6219,0.8477913623700001,2.5226284084587007
"Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)nc2c1
",5.06984,0.421068610711,3.38061157334557
"C[C@@H](Sc1ccccc1)C(=O)NCc1cccc(NC(=O)C2CCC2)c1
",4.2222,0.690759332497,2.31939888054934
"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1C[C@@H]1Cc2ccccc2O1
",-0.9667,0.7997642450839999,4.998853564912851
"[NH3+][C@H]1CCCCC[C@H]1C(=O)N1CCCC[C@@H]1C(=O)[O-]
",-0.6918,0.70167516947,4.177843184056993
"CCC1([C@@H]([NH3+])c2ccc(OC)c(Cl)c2)CCCC1
",3.602,0.8676007236799999,3.4292114199881967
"Cc1ccc(SCc2[nH]nc3c2[C@@H](c2ccc(F)cc2)C(C#N)=C(N)O3)cc1
",4.3677,0.6168137676300001,3.08364715404356
"CCC(=O)N1CCC[C@H]1c1nc(C)cc(Nc2ncccn2)n1
",2.39212,0.933324967911,3.0437924942428434
"Cc1ccc(NC(=O)Cn2ccn3nc(-c4ccccc4)cc3c2=O)cc1F
",3.24922,0.584914996798,2.2481598523549704
"O=C(Cc1ccc(F)cc1F)Nc1cccnc1
",2.541,0.904861506316,1.8114136160371623
"Cc1c(C(=O)N2CCC[C@@H]2CN2CCOCC2)cnn1-c1ccccc1F
",2.2566200000000003,0.8279827950249999,2.7760065475502795
"CCOc1ccc2nc(N(Cc3ccccn3)C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)sc2c1
",4.6763,0.373231322799,2.844064582922796
"O=C(C1CC1)N1CCC(C(=O)N2CCOc3ccc(CO)cc3C2)CC1
",1.5485,0.8982491233900001,2.2808107784449505
"Cc1cc(Cl)ccc1NC(=O)C[NH+]1CCCC1(C)C
",2.04422,0.8775626863339999,3.8473002392959468
"C[C@@H]([NH2+]Cc1ccc(C[NH+](C)C)c(F)c1)C1CCC1
",0.7222,0.7701658008779999,4.700188700834408
"C[C@H]1C[C@@H](C)CN(C(=O)CS(=O)(=O)c2ccc(Br)cc2)C1
",2.7273,0.813635305909,2.90140341441648
"C[C@@H]1CN(S(=O)(=O)CC2CCC2)C[C@@H](C(N)=O)O1
",-0.3091,0.789330666603,3.541134278680678
"Fc1ccc(Cl)cc1-n1c(CCl)nc2ccccc21
",4.5568,0.60591943182,2.0625284307040044
"OC[C@H]1CC(c2cncn2C2CC2)=NO1
",0.7033,0.8072284501520001,3.543100590438838
"C=C(C)[C@@H](NC)c1[nH+]ccc2ccccc12
",2.4905,0.778079340646,4.0834115462676905
"COCCN1C(=O)CC[C@@H]2C[NH+](Cc3ccc(OC)cc3OC)CC[C@@H]21
",0.746,0.789821472599,4.294725236291982
"O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1
",1.7483,0.915321540215,1.8933407160779316
"CC[C@H](C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1)c1ccccc1
",4.1065,0.658500517286,2.766411872994066
"CCN(Cc1ccccn1)c1cc(C(C)=O)ccn1
",2.7057,0.767087106911,2.2315002255757985
"CCc1ccc(O[C@@H]2CCC[C@@]([NH2+]C)(C(N)=O)C2)cc1
",0.9877,0.8543819631119999,3.871610884343937
"O=C(c1ccc(Br)cc1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1
",3.5987,0.7439704600779999,2.8763056657884825
"CCC1(CC)Cc2ccccc2-c2[nH]c(=O)n(-c3ccccc3OC)c(=O)c21
",3.8153,0.7297738229430001,2.672595470660717
"C[C@@H](NC(=O)C(C)(C)C)C(=O)NCc1ccc(-n2ccnc2)nc1
",1.4343,0.877277126276,2.8273079028814045
"COC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)cc3)[nH]c3nc([O-])[nH]c(=O)c23)c1O
",3.1743200000000003,0.421504222841,3.236189921521225
"CCc1noc(C[NH+]2CC[C@H](Cc3cccc(C(=O)[O-])c3)C2)n1
",-0.35700000000000004,0.8157094250920001,4.611804866921338
"Cc1ncsc1C(=O)NNC(=O)N[C@@H]1CCCc2ccc(F)cc21
",2.61222,0.727551965734,2.9752883635971585
"Cc1[nH+]ccn1C[C@H](C)CNC(=O)N1CCSC2(CCCCC2)C1
",2.70802,0.902504058197,4.804408176597967
"CCc1cc2c(ncn3c(=O)c4ccccc4nc23)s1
",3.0198,0.498387655295,2.368652134913985
"Cc1ccoc1CN1CCNC(=O)[C@H]1c1ccccc1
",2.26112,0.932213386512,2.9285079909792318
"C[C@@H](OCc1ccccc1)C(=O)NC[C@H](C)c1ccsc1
",3.5731,0.828164938305,2.8526807423517013
"C#CCOC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1
",3.2897,0.612865983487,3.3909201675481926
"O=S(=O)(NCCc1c[nH]cn1)c1ccc2ccccc2c1
",2.0839,0.76063307765,2.2861170126137584
"CN(Cc1cnn(C)c1)C(=O)c1cc(N)nn1C
",0.008,0.8527595158490001,2.7159560853325733
"CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2C)CC1
",2.1994,0.6770908815790001,3.0753253478418925
"CC[C@H](CC1CC1)n1c([C@@H](C)Cl)nc2c(C)nn(CC)c21
",4.61212,0.698062851266,3.7923645480197177
"COc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1
",3.0864,0.917456968674,1.7221392771728148
"CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=O)[C@@H]2c1ccc([N+](=O)[O-])s1
",2.0689,0.625114887114,3.540516878852604
"CCC(C)(C)n1nnnc1[C@H](c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
",4.0537,0.397150189244,3.1400563644779176
"Cc1cccc(C(=O)N[C@H](C)C(=O)NCCC[NH+]2CCC[C@H](C)C2)c1
",0.93442,0.6530184578530001,4.0762986966966785
"CCC[C@](C)(CC(F)(F)F)C(=O)[O-]
",1.4951,0.691279245649,3.8359312824666465
"C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)NC1(C#N)CCCCC1
",3.3069800000000003,0.599516813364,3.184576633108799
"C=C(C)COc1cccc(NC(=O)C(=O)N[C@@H](C)c2ccc(C)c(F)c2)c1
",3.90492,0.5787409423709999,2.6189365171648635
"CC[C@@H](NC(=O)[C@H](C)c1ccc(OC)cc1)C(=O)OC
",1.8665,0.8125282461750001,2.6246452250032792
"C[C@H]1CCCC[C@]1(O)Cc1[nH+]ccn1C
",1.3229,0.792479915197,4.807715295668503
"CC[C@H]1CO[C@@H](C)CN1Cc1cc(Cl)ccc1N
",2.9215,0.849530136357,3.139271932526832
"CCc1cc[n+](/C(C(=O)c2ccc3c(c2)OCO3)=C(/[S-])NC2CC2)cc1
",2.5731,0.366751064854,3.1749168075509804
"Cc1cc(C)c(CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)no2)c(C)c1
",4.43026,0.616179792334,2.4138217971559683
"COc1cccc(NC(=O)c2noc3c2CSc2ccccc2-3)c1
",4.2082,0.7441599849609999,2.3144675292647428
"CC(C)C[C@@H](C(=O)N1CCC[C@@H](NC(=O)C(C)C)C1)N1CCCCC1=O
",2.1768,0.7867257526870001,3.217681887656216
"CC(=O)N[C@H](C(=O)Oc1ccc(Oc2nccs2)cc1)C1CCCC1
",3.5357,0.614959062153,2.971508153249846
"O=C1N[C@]2(COC3(CCN(C(=O)CCn4cccn4)CC3)C2)Nc2ccccc21
",1.6065,0.831576845832,4.1893867433193925
"CCCc1nnc(NC(=O)c2cccc(C(=O)/N=C3\N=N[C@H](CCC)S3)n2)s1
",3.9593,0.702450964186,3.835001769428176
"Cc1ccc(-c2noc(CNC(=O)COc3ccccc3C)n2)cc1
",3.04864,0.7393585522059999,1.9263031592535655
"[NH3+][C@H](Cc1cccc(O)c1)Cc1ccc(F)cc1F
",2.0661,0.8760624610500001,3.1106080376659357
"C[NH+](Cc1ccccc1NC(=O)Cc1cccs1)C1CCCCC1
",3.2767,0.8151941964309999,3.4950716990852007
"Clc1ccc(-c2ocnc2C[NH2+]C2CC2)c(Cl)c1
",2.8742,0.930429286157,3.6130995888878417
"CCOC(=O)[C@@]1(NC)CC[C@@H](N(C)[C@@H]2CCC[NH+](C)C2)C1
",-0.3309,0.7068188164229999,5.111914554817852
"Cc1cc(=O)oc2cc(OCC(=O)N3C[C@H](C)C[C@@H](C)C3)c(Cl)cc12
",3.63812,0.760618276645,3.0761027393670783
"COc1cc2ncn(CCCC(=O)Nc3ccc(C)c(Br)c3)c(=O)c2cc1OC
",3.90352,0.5594508070149999,2.214384579640884
"CCc1ccc(NC(=O)C2(C)CC2)cc1CC
",3.55,0.823143605265,2.156217752409118
"COc1cc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc(OC)c1OC
",0.5078,0.8167358268070001,3.675830741047213
"Cc1ccccc1C[NH+]1CCC(NC(=O)NCC[C@@H](O)C(C)C)CC1
",1.24852,0.606224584987,3.8672277136894087
"COc1cc2c(c(C[NH+]3CCC([C@H](O)c4nccn4C)CC3)c1)O[C@@H](C)C2
",1.2806,0.839741373082,4.512174372468843
"O=C(OC[C@H]1CN(Cc2ccccc2)CCO1)c1ccncc1Cl
",2.7928,0.774354638743,2.5793820287555316
"CNC(=O)[C@H](NC(=O)CN1CCc2cc(F)ccc2C1)c1ccccc1
",1.7873,0.8657919019949999,2.5884652007156603
"CCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C
",5.0975199999999985,0.525368500168,4.362738901329359
"COc1ccc(F)cc1-c1csc(NC(=O)c2cc3c(F)cccc3n2C)n1
",4.8409,0.510909940501,2.3275633382361764
"C[C@@H](CC(=O)c1cccc(F)c1)C(=O)OCc1nccn1C
",2.5115,0.6067043129899999,2.763300576908133
"C[C@H](CC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1)C1CC1
",2.9843,0.861350385781,2.8798335309612138
"C[C@@H]1CC[C@H]([NH+](C)CCCS(C)(=O)=O)C1
",0.1244,0.753294712817,4.901845799104173
"CCOC[C@@H]1CCN(C(=O)N[C@H](CC)c2ccc(C)cc2)C1
",3.51412,0.853521219836,2.854948072158398
"Cc1ccc(CN(C)C(=O)CCc2ccc(N)cc2)cc1
",3.16842,0.8440628365889999,1.7518652631961835
"Cn1c(N)c(C(=O)COc2cccc(F)c2)c(=O)n(C)c1=O
",0.067,0.828319802195,2.1952328747878003
"COCCN(C)C(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
",-0.1017,0.54017343388,4.256251676737383
"Cc1ccc(N[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1C
",3.45264,0.908311752146,2.3171584241057523
"CC(=O)Nc1sc2ccccc2c1Br
",3.6222,0.820347104267,2.2182143135027896
"O=C(NCCC(F)(F)F)N1CCc2sccc2C1
",2.7682,0.881059350633,2.489616964453454
"Cc1ccc(N2CCCC[C@H]2Nc2ccccc2N)cc1
",4.005719999999998,0.8057564805399999,2.632246565248124
"C[C@@H]1CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccccc3F)c2)C1=O
",3.0439,0.854049886388,2.7319748139041473
"CN(C)S(=O)(=O)C=C(c1ccccc1)c1ccccc1
",2.9672,0.858326250121,2.1670309052815457
"C[C@H]1CCN(C(=O)CCCCc2ccc(Cl)c(Cl)c2)C[C@@H]1O
",3.9355,0.7945768849070001,2.8742778813761496
"C[C@@H]1CC[C@@H](C)[C@]([NH3+])([C@@H]2CCOC3(CCCCC3)C2)C1
",3.5527,0.7645651367190001,4.958327941140427
"COc1c(F)cc(NC(=O)[C@@H](c2ccccc2)N2CCSCC2)cc1F
",3.702,0.837498779515,2.812445450195911
"CC(=O)C1=C(C)[C@H](C(=O)OCc2nc3ccccc3s2)N=C1C
",3.0881,0.798908970123,3.2713452477393457
"Cc1cc(=O)oc2cc(OCCSc3cccc[n+]3[O-])ccc12
",2.90592,0.234689859635,2.5883215911556507
"CCC[C@H]1C[NH2+]C(C)(C)CN1Cc1nccs1
",1.4694,0.8911519863959999,4.285954268144531
"COCC[C@H](C)C(=O)Nc1cccc(N2CCCNC2=O)c1
",2.2174,0.848601414778,2.705493177485769
"CC(C)C[C@H](CNC(=O)c1cc2c([nH]c1=O)CCCC2)N1CCOCC1
",1.7304,0.815441721064,3.0527697745202342
"C[C@@H](CN1CCOCC1)Nc1ccc([N+](=O)[O-])c(N)n1
",0.7046,0.61462774294,2.921504855321784
"CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc2ccccc2s1
",4.1347,0.606490797244,2.336656230154386
"C[NH2+][C@H](c1ccc(Cl)cn1)[C@H]1CCOC2(CCCC2)C1
",2.7087,0.926769322741,4.69724272563086
"CN(CC1CC[NH2+]CC1)c1ccc(Br)cc1[N+](=O)[O-]
",1.7669,0.6813270009899999,3.5677090306072463
"C[C@@H](CNC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)Cn1cccn1
",1.249,0.802761682264,2.8217670258384318
"Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccnc(F)c1
",2.18492,0.884558282893,2.004587749986825
"COc1ccc(C(=O)CCC(=O)Nc2cn(C)c(=O)cc2C)cc1F
",2.44302,0.8149601105750001,2.2431650370816207
"CCCC[NH+]1CCC(NS(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)CC1
",0.3549,0.7160483963359999,3.5295460325567314
"Cc1cc([C@@H](C)Nc2snc(C)c2C#N)c(C)s1
",4.17464,0.879701637352,3.4097633948704584
"NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)cc1
",1.4001,0.73559738529,2.56599703275738
"COC1CC[NH+](CCNC(=O)c2cc(Cl)c3ccccc3c2O)CC1
",1.6223,0.762678304156,3.4341914311928927
"C[NH+]1CCCN(CCC[NH2+][C@@H](c2ccccc2)C2CC2)CC1
",0.3116,0.712493213622,4.8131193733370585
"COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2=CN1CCOCC1
",2.5639,0.585286377902,2.448353151363671
"Cc1cccc(C2=CCN(C(=O)/C=C/c3nc4ccccc4o3)CC2)c1
",4.465319999999998,0.6303376203459999,2.492431513755159
"CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(N3CCCC3=O)c2)cc1
",3.0215,0.7769991917100001,2.024765435522232
"CS(=O)(=O)NC1CCN(C(=O)C=C(C2CC2)C2CC2)CC1
",1.273,0.786604181439,2.7581391669908744
"C[C@H]1CCCC[C@H]1NC(=O)CNC(=O)c1ccc(Br)o1
",2.4668,0.881700261047,2.8806985217065755
"Cc1cc(C)c(NC(=O)c2cnc3c(cnn3CC(C)C)c2)c(Cl)n1
",4.00484,0.69062666782,2.5713147813271444
"O=S(=O)(CCO)Cc1ncc(-c2ccc(Br)cc2)o1
",2.0112,0.900347202573,2.4692283339454164
"CCOC(=O)Nc1cccc(OC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)c1
",4.5291,0.6058876895049999,3.097917455086141
"CN(CC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)c1cccs1
",4.7299,0.532558990862,2.1624599273570433
"CC[C@H](C)n1ncc(C(=O)NCc2nccc(N)n2)c1C1CC1
",2.0337,0.853795594358,3.2578084688931925
"CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccc(F)c(F)c2)C1
",3.4719,0.8065087468979999,3.38823222988096
"CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)CC1
",1.21802,0.591711336048,3.3050526180723585
"C[C@@H](CCCO)[NH2+]Cc1ccc(O)c(Cl)c1
",1.27,0.714227676278,3.8684973504634943
"CCOc1ccccc1CS(=O)(=O)CC(=O)N1CCCc2ccccc21
",2.9795,0.773137264672,2.2229432108773803
"COc1ccccc1CN(C)C(=O)CNc1cccc(NC(C)=O)c1
",2.7241,0.8083165464830001,1.9431167306821369
"O=C(Nc1ccc(F)c(C(F)(F)F)c1)N1CCC[C@H]1CN1CCOCC1
",3.173,0.814002755203,2.7660326657570966
"COc1ccccc1-c1ccc(N2CC[C@@H](Cc3ccc(CO)cc3)C2)nn1
",3.7135,0.691652159623,2.619880784437555
"COc1cccc(O[C@@H](C)C(=O)N2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1
",3.84852,0.5745025379550001,3.3721780345834045
"O=C(Oc1ccc2nccnc2c1)[C@H]1C[C@H]1[N+](=O)[O-]
",1.2004,0.359818776216,3.306875809033793
"O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(Br)s2)c1
",4.2083,0.5466423408,2.0957513189854904
"CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(OC)cc1
",3.1434,0.786847745648,1.9562826743037327
"OCc1nnc(SCc2ccccc2Oc2ccccc2)n1C1CC1
",4.1899,0.620101198547,2.219880319422165
"O=C([O-])COCC(=O)N1CCC([NH+]2CCN(c3ccc(F)cc3)CC2)CC1
",-1.7119,0.675958978702,3.717701186613247
"CC(C)CCn1cccc1C[NH+]1CCC(CC(=O)N2CCCC2)CC1
",2.3416,0.8077195821109999,3.541680082330489
"CC(C)(C)[C@H](NC(=O)NCCc1ccccc1)c1cccs1
",4.3772,0.808592784641,2.5422068251284475
"COc1ccccc1OCc1cc(C(=O)NC2CCCCCC2)no1
",3.7148,0.7859204523960001,2.0495062414453464
"CCn1c([C@H]2CCCN(Cc3ccc(S(=O)(=O)NC)cc3)C2)n[nH]c1=O
",0.879,0.787972182138,2.8286590092765915
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",4.338419999999998,0.6197158163300001,4.208958640738443
"CC(C)Cc1nnc(NC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)s1
",3.1421,0.507064793168,2.269934676745347
"CCCN1CCO[C@H]([C@@H](CC2CCOCC2)[NH2+]CC)C1
",0.8658,0.7657832571950001,4.182740185215478
"CC(C)CCCNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
",0.6395,0.618864245702,2.4547921789900187
"NC(=O)Cc1ccc(NC(=O)C2(c3ccccc3F)CCCC2)cc1
",3.304,0.861086285389,2.1552300010737167
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",4.363,0.654416496701,2.5964312301729238
"C[C@H]1CCC[C@](CNC2=[NH+]CCCCC2)([NH+](C)C)C1
",-0.2775,0.667735596017,5.483583501341486
"COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccc(Cl)cc3s2)cc(OC)c1OC
",4.8013,0.479868877379,2.8227739073888887
"O=C([C@H]1COc2ccc(F)cc2C1)N1C[C@@H]2CCC[C@H](C1)C2O
",1.9962,0.865627868418,4.274408089708273
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",1.2282,0.850076872738,2.6443225641729136
"CN(C)S(=O)(=O)c1cccc(C[NH+](CC2CC2)C2CCCCC2)c1
",2.0645,0.820637307912,3.8079553927050136
"O=C(Nc1ccccc1C(=O)NC1CC1)c1cnc2ccccc2n1
",2.7743,0.764843991136,1.9167166207920268
"CCOc1cc(C)ccc1NC(=O)c1cc(C#N)cs1
",3.5792,0.911084744637,2.2130174437430874
"C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C1=O
",4.0666,0.362433308326,2.3218075929714552
"CC1(C)CN(C(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)C1(C)C
",2.8052,0.744590900987,3.4744571973368847
"[NH3+][C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl
",-0.3288,0.597925681338,3.899010886927032
"Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)[O-])cc2oc1=O
",1.58044,0.8104611319600001,3.2303242364123923
"CC(=O)c1ccc(NC(=O)[C@@H]2CCO[C@@H]2C)cc1
",2.2527,0.835270978962,2.8421667017576
"CC[NH+](CC)C[C@@H]1CCN(Cc2nc(C)no2)C1
",0.12462,0.803008964834,4.04838275030494
"CCc1nnc(CS(=O)(=O)CC(=O)N[C@@H]2CCCC[C@H]2C)n1C
",0.9872,0.843615330169,3.3521757959922684
"N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=[NH2+])N1CCCCC1
",1.64038,0.508295845474,2.99519409989691
"O=C1N[C@H](CC(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](C(=O)[O-])C2)c2ccccc21
",0.9924,0.8676126689299999,3.6625663642034247
"O=C(NCc1nc2ccccc2s1)c1cccn(Cc2ccccc2)c1=O
",3.4363,0.5690648760600001,2.0632124272713206
"C[C@H](NC(=O)CSc1nc(N)c2ccsc2n1)c1ccccc1
",3.2430000000000003,0.53968164707,2.6556533334036825
"O=C(c1ccccc1[N+](=O)[O-])c1nc2ccccc2n1-c1ccccc1
",4.1647,0.304202478459,2.1636891817713533
"CCC(=O)N1CCC([NH+]2[C@@H](C)CC[C@H]2C)CC1
",0.8431,0.7708024277330001,4.748218713859306
"C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12
",2.487,0.6884749095630001,3.8650335184882216
"CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3CCC(C)CC3)nnc12
",3.8294,0.526870665794,2.9586417877843547
"CN(Cc1ccccc1)S(=O)(=O)c1csc(C(=O)NC2CCCCCC2)c1
",4.0214,0.710584831015,2.2051455422576023
"COc1ccc(-c2csc(N3CCC(C)CC3)n2)c(OC)c1
",4.0636,0.819870429815,2.111494785758186
"O=C([O-])c1csc([C@H]2CCCc3cccnc32)c1
",1.9748,0.83169358424,3.647831218804765
"C[C@H](/N=C/C1C(=O)NC(=O)NC1=O)c1ccc(Br)cc1
",1.5631,0.653581643691,3.2469894956814267
"CCCCC[C@H](C)[NH2+][C@@H](C)c1cnc(C)s1
",3.04472,0.7222726140119999,4.296092240624509
"CCCNC(=O)CNC(=O)N[C@H]1CCCN(c2ccc(C)cc2)C1
",1.78922,0.748791144354,2.4507756939139025
"CN[C@H]1[C@H](C[NH+](C)C2CCCCC2)C(C)(C)OC1(C)C
",1.6254,0.8269128800480001,5.082216809025026
"C[C@@](O)(c1ccc(Cl)cc1)[C@H]1CCOC2(CCCC2)C1
",4.2869,0.8454834900079999,3.842189996327495
"O=C(Nc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CCCC[C@]21c1ccccc1
",4.5280000000000005,0.6234007401899999,3.2183229190755007
"CCc1ccc(C(=O)NCCc2ccc(F)cc2)cc1
",3.3606,0.8705583790870001,1.4769408966060134
"C[C@H](Cc1ccccc1)C(=O)NC[C@@](C)(O)c1ccc(F)cc1
",3.0282,0.851226904963,2.761569683354905
"C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)Nc1ccc2c(c1)COC2
",5.2485,0.77806580875,2.8305677922457715
"CC[C@@H]1CCCC[C@@H]1OCCOc1ccc(C(N)=S)cc1
",3.685,0.599379967836,2.899517665428625
"CN(C)c1cc(C(=O)N(CC2CC2)c2ccccc2)cc(Cl)n1
",3.8578,0.756650069567,2.3520078018199886
"COC[C@@H](N[C@H](C)c1ccc(C)cc1C)c1ccccc1
",4.34174,0.815485525317,2.7302122938510496
"Cc1cc(C)c2c(c1)CCCN2C(=O)Cc1cn2ccsc2n1
",3.53454,0.7057284356769999,2.6747131995472606
"COc1ccc(C(=O)c2cccc3ccccc23)cc1
",4.0794,0.640085146301,1.4907272012269814
"C[C@@H]1CCC[C@](CO)(Nc2ccc(C(=O)N(C)C)nn2)C1
",1.5315,0.8879418670679999,3.4730043497787584
"COC(=O)[C@H](C)NC(=O)c1ccc(Cn2cnc3ccccc3c2=O)o1
",1.3291,0.7003617539399999,2.6630798733440315
"O=[S@@](CCC(F)(F)F)c1cccc(F)c1
",2.8857,0.736403063368,3.1064981128001983
"C[C@@H]1C(=O)NCCN1C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
",1.8948,0.777361540055,2.735165719147913
"CCc1noc(-c2ccc(C)c(NC(=O)NCc3cc(C(C)C)no3)c2)n1
",4.04052,0.6544527846980001,2.5341982290444993
"CC1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.21058,0.7887652694509999,2.5957948140661227
"CCN(Cc1ccoc1)C(=O)Nc1cccc(CC[NH+]2CCCC2)c1
",2.5548,0.810773109012,3.482433322583386
"C[C@@H]1C(=O)N[C@H](C(C)(C)C)C(=O)N1[C@@H]1CCCC1(C)C
",2.3267,0.80220102763,3.937992351431338
"O=C(NCc1ccc(CNC(=O)Nc2ccccc2)cc1)Nc1ccccc1
",4.33,0.4962976912300001,1.5961901246283574
"Cc1ccc(C[C@H](C)NC(=O)NCC(F)(F)F)c(C)c1
",3.09594,0.8669932718950001,2.617686790839098
"O=C(CCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S)Nc1nccs1
",3.6714,0.298392904938,2.4719839808846693
"O=C(c1ccccc1F)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1
",3.8157,0.563385456867,2.5896046432288693
"OCCc1cn(CC2CC[NH+](C3Cc4ccccc4C3)CC2)nn1
",0.2752,0.848785404402,3.7146802579445137
"C[C@H]1[NH2+]CC[C@H]1C(=O)N(C)CCCC(=O)[O-]
",-2.0533,0.62442579025,4.981242305675735
"COC(=O)c1ccc(CN2CCO[C@@H]([C@@H]3CCCO3)C2)cc1
",1.853,0.799881671173,2.9048121617985974
"COC(=O)[C@@H](C)Oc1ccc(-c2cc3ccccc3oc2=O)cc1
",3.4003,0.532604054998,2.4246797663120923
"CCOC(=O)[C@@]1(O)CCCc2ccc(OC)cc21
",1.7822,0.836785897202,2.9308828046035806
"C[C@@H](O)CC(C)(C)CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1
",2.1099,0.6222404263,2.9271530735534164
"CONS(=O)(=O)c1ccc(C(=O)N(C)CC2CC2)cc1
",1.0083,0.806437444243,2.1984286159042568
"O=C(c1ccc(NC2CCC2)nc1)N1CCCC[C@H]1CCn1cccn1
",3.3275,0.84954133552,2.8826594834599426
"CC(C)COCC/[NH+]=C(\N)NC1CCCCCC1
",0.3667,0.284555946546,3.2761493626434985
"COCCc1nnc(NC(=O)[C@H](C)Oc2ccccc2)o1
",1.6645,0.841509619718,2.610738229813068
"CCOC(=O)c1cccc(NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)n1
",3.4749,0.7812433937630001,2.7253119782624378
"Cn1cc[nH+]c1CNc1cc(C(F)(F)F)cc2c1OCC(=O)N2
",1.801,0.909490053922,3.7660787152815263
"N#Cc1cccc(CNC(=O)Nc2ccccc2N2CCCC2=O)c1
",3.00678,0.8916220553309999,2.0777781592535653
"Cc1ccc2c(C(=O)N[C@@H]3C=CS(=O)(=O)C3)cc(C)nc2c1
",1.89214,0.923449224469,2.9690271847265457
"CCO[C@H](C)c1nc(CONC(=O)C2CCCC2)cs1
",2.9786,0.7783939977399998,3.1232342509261803
"SCC[NH+](CC1CC1)C1CC1
",0.3735,0.56471709965,5.299540330293512
"CCc1noc(C)c1C(=O)N1CCC[C@@H](c2ccc(C(=O)N(C)C)cn2)C1
",2.66202,0.8234633272480001,3.008979801988149
"CC1(C)CCCN1C(=O)NCCNC(=O)c1ccc(Br)cc1
",2.7629,0.798784378227,2.2498323105284967
"CC(=O)N[C@@H](CC(=O)NNc1ccc(F)cc1)c1ccc(Cl)cc1
",3.1897,0.69106974178,2.4588626257704562
"Cc1cc(C(=O)NC2(C#N)CCCCC2)cc(S(N)(=O)=O)c1C
",1.90712,0.8832212779719999,2.5008563982840077
"CCOC(=O)N1CCC(Nc2nn3cc(-c4ccccc4)nc3s2)CC1
",3.4906,0.743118498477,2.4266203801519204
"CCSC1=NC(=O)[C@@H]2C(=N1)N=C1CCCC([O-])=C1[C@@H]2c1ccc(O)c(OC)c1
",2.4013,0.8415850933650001,4.460428016144027
"O=C1[C@@H]2CN[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1C1CCCCC1
",1.3711,0.765863334207,4.080458525857795
"CN[C@H]1C(=O)Nc2cc(N(C)CC(C)(C)C)c(Cl)cc21
",3.0349,0.8907274147759999,3.3505193017244403
"O=S(=O)(c1ccccc1)N1Cc2nc(-c3ccccc3)sc2C1
",3.5146,0.7149632831039999,2.1569462023653383
"COc1cccc(C(=O)N[C@]2(C#N)CCC[C@@H](C)C2)c1F
",3.03658,0.919958581892,3.2337356495135072
"COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)CS2)cc1
",4.6289,0.613728311116,2.921839666648728
"O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1nc2ccc(F)cc2s1
",2.9017,0.7157028076880001,2.063995784323229
"c1nc2ccc3c(c2[nH]1)CNCC3
",1.2086,0.635953047427,2.874424365393441
"CC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C)C2)cc1
",2.7462,0.864139322999,2.650935714513768
"CCn1cc(NC(=O)C2CCN(C(=O)[C@@H](O)c3ccccc3)CC2)cn1
",1.8137,0.8612483325679999,2.6336055333559933
"CC[C@@H](C)N(C)C(=O)NC1CC[NH+](Cc2ccc(F)cc2)CC1
",1.8129,0.8581956047339999,3.9379964496624233
"CCn1nnc2cc(C(=O)Nc3ccccc3C(C)(C)C)ccc21
",4.001,0.764603215982,2.0730507144377803
"COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N
",2.05042,0.604825868219,2.224183118932784
"CC(C)CN(C1CCCC1)S(=O)(=O)C[C@H]1CCCC[NH2+]1
",1.3327,0.813638737861,4.1263501849921145
"CCCc1nc(C)c(C(=O)N2CCC(C)(C(=O)OCC)CC2)s1
",3.20942,0.761903546748,2.5469529597870206
"CCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)n[nH]c1=O
",3.3792,0.614578563305,2.030854720232892
"Fc1ccc(Br)c([C@H]2CCC[NH2+]2)c1
",1.9865,0.782819867944,4.2325103884957525
"Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccc2)CS(=O)(=O)C3)cc1
",1.86402,0.625496410277,2.4992581051363807
"CNc1ccc(CN2CCN(C(=O)c3ccc(C)o3)CC2)cc1[N+](=O)[O-]
",2.49592,0.651394464534,2.239987129084314
"CCn1ccc(C(=O)/N=c2\sc3cc(SC)ccc3n2CC(=O)OC)n1
",2.5552,0.493163588238,2.7284282249747243
"COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1
",1.9908,0.6943717125290001,3.0204375282840967
"CS(=O)(=O)[C@H]1CCC[C@@H]([NH2+]Cc2ccc(OCc3ccncc3)cc2)C1
",2.0798,0.807582947031,3.816323534460116
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1
",2.34978,0.7645379686589999,2.9729386271851954
"CC(C)(CNS(=O)(=O)c1ccc(F)c(C[NH3+])c1)S(C)(=O)=O
",-0.3309,0.765937906327,3.1932282358167865
"Cc1sc2ncnc(N3CCC[C@@H]3c3cnn(C)c3)c2c1C
",3.38314,0.7132765568100001,3.1335539006335877
"O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccco1
",1.7728,0.459698995771,2.3256534010959147
"CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)cc1
",3.8966,0.7450024331730001,2.337504808768241
"CCc1nc2n(n1)CCC[C@H]2NC(=O)C[C@@H](C)Cc1ccccc1OC
",3.0691,0.8178635281640001,3.3366805406971234
"Fc1cccc(Cc2noc(C[NH+]3CCCC[C@H]3CCc3cccc[nH+]3)n2)c1
",2.1838,0.6836007040250001,4.9063650558315
"Cc1ccc([C@@H](C)[NH2+]C/C=C/c2ccc(C#N)cc2)s1
",3.266,0.8837794026450001,3.7236059108452086
"CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1
",4.0446,0.300032889851,3.2651184000032085
"Cc1cc(-c2c(-c3ccccc3)ncn2CCCO)cc(C)c1O
",3.92194,0.723254772989,2.2967710392841347
"N#Cc1cccc(NNC(=O)NCc2cn3cc(Cl)ccc3n2)c1
",2.68568,0.633665326465,2.5521257805786477
"O=C(CCn1cc[nH+]c1)Nc1cccc(C(=O)N2CCOC[C@@H]2C2CC2)c1
",1.582,0.8473319997669999,3.654383470627202
"C[C@@H](C1CC1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
",3.0589,0.8134282082719999,3.077875094490905
"COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C
",2.7587,0.487816633382,2.386509298007992
"CC(C)c1ccc([C@@H]2C[NH2+][C@H](C)CO2)cc1
",1.8332,0.813683672784,4.036104058806327
"CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c1
",0.8093,0.8534431086640001,2.2373112015452623
"Cc1nc(C)c(CNC(=O)c2cc(C3CC3)nc3ccc(F)cc23)s1
",4.25464,0.730092981794,2.408292115297522
"C[C@@H](NC(=O)N[C@H]1CCCc2c1cnn2C)C(=O)NCc1ccco1
",1.3946,0.7701740616930001,3.2235331034916253
"CCc1sc(-c2nnc(Cn3cnnc3C#N)o2)cc1C
",2.1804,0.735046294823,3.0814174665860143
"O=C(COc1ccc(Cl)cc1Cl)NCC[NH+]1CCCC1
",1.1671,0.837130603709,3.3799101273752425
"CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(=O)[nH]2)sc2c1CCCC2
",2.92612,0.429918338481,2.5648346662914623
"CCNS(=O)(=O)c1ccc(I)cc1
",1.5894,0.8695310869380001,1.920635354404432
"COc1ccc(CC(=O)N[C@H](C)C(=O)[O-])cc1F
",-0.3686,0.805757645253,2.8009338815266567
"CCOCC[NH2+]Cc1ccc([S@](C)=O)cc1
",0.5239,0.72263983854,4.057879238575383
"CC(C)(C)[C@]1([C@H]2CCc3cccnc32)CCC[NH2+]1
",2.2535,0.809563635881,4.517942593160316
"O=C(CCc1nc2ccccc2s1)N[C@@H]1c2ccccc2C[C@@H]1O
",3.0034,0.760588738918,2.9260301456897704
"CCOC(=O)[C@H]1CCCCN1Cc1ccc(Cl)cc1Cl
",3.911,0.762697339261,2.4042743608162915
"CC[NH2+][C@@H]([C@H]1CCC[C@H](CC)C1)C(C)(C)N1CCOCC1
",2.2655,0.816386318476,4.389654716638552
"O=C(NCCc1cccc(O)c1)N1CCn2c(nnc2-c2ccccc2)C1
",2.4186,0.7457069929090001,2.268452738858469
"COC(=O)c1cc(N2CCO[C@H](C(N)=S)C2)cc[nH+]1
",-0.2214,0.6300328545530001,4.324212972353891
"C[C@H](NC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1cc2ccccc2o1
",2.2463,0.755032513786,3.4569920317836704
"COc1cc(C[NH2+][C@@H]2c3ccccc3C[C@H]2O)cc(Cl)c1OC
",2.0789,0.88369766927,3.76855405465668
"CC(C)CC(C)(C)CNC(=O)CNC(=O)c1cc2ccccc2[nH]1
",3.0862,0.721136761655,2.367196440353656
"CC(C)NC(=O)C1=NN(C)C(=O)CC1
",0.1192,0.701142696496,2.4381205025320547
"COc1ccc(CNC(=O)N2CCO[C@H](C)C2)cc1OC(F)F
",2.2269,0.901634987016,2.665405103508576
"Cc1cc(NC(=O)C2=NN(C)C(=O)CC2)ccc1Br
",2.30422,0.90876068768,2.291608706838126
"O=C(NCCc1c[nH]c2ccccc12)[C@H]1C=C2N=C(c3ccc(F)cc3)C=C(C(F)(F)F)N2N1
",3.945,0.479098548657,3.642939833445468
"Cc1cccc(C(C)(C)NC(=O)Nc2cccc(N3CCNC3=O)c2)c1
",3.58142,0.767364492095,2.350285969969457
"COc1ccc(NC(=O)c2cncc(NS(=O)(=O)c3ccc(C)cc3C)c2)c(OC)c1
",3.76874,0.560997063799,2.1620834889333462
"CCc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)s1
",2.6657,0.819280202044,2.255254706777292
"Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N(C)c1ccccc1
",2.57042,0.777825563243,2.2323787087041147
"CC(C)N(C(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1)C(C)C
",4.1941,0.7701112534919999,2.3994903910634093
"Cc1ccc(CNC(=O)NC[C@@H](O)c2ccsc2)c(OC(C)(C)C)c1
",3.76662,0.7109202211489999,2.89101584555754
"CN(Cc1nccs1)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",2.5254,0.610643721039,2.484995847152817
"O[C@H]1[C@H](n2cc(-c3ccsc3)nn2)c2ccccc2C12CC[NH2+]CC2
",1.5655,0.741470907007,4.8323278115519175
"CCC(CC)(NC(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-]
",0.6835,0.8192143805679999,2.5202455435090934
"O=C(CN[C@H]1C=CS(=O)(=O)C1)NC1CC[NH+](CC2(c3cccc(F)c3)CCCC2)CC1
",0.7013,0.581537010179,4.256376178151834
"CCCNC(=O)CN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
",1.2784,0.454039137106,2.1723951375142416
"CC1=c2ccccc2=[NH+][C@@H]1C[NH+](C)CCC(=O)N1CCC[C@H](C)C1
",-1.8971,0.6914551630339999,4.981706819131903
"C=CCNC(=S)N1N=C(c2ccco2)C[C@H]1c1ccco1
",3.0842,0.68602291625,3.2973885576819186
"N/C(=[NH+]/NC(=S)N1CCN(c2ccccc2)CC1)c1cncc(N2CCc3ccccc3C2)n1
",0.4369,0.222413445697,3.1011146308845543
"COC(=O)[C@@H](N[C@@H](C)C[C@H]1CCCCC[NH2+]1)C(C)C
",1.0582,0.7199282579809999,4.509574020274476
"Cc1cccc(CS(=O)(=O)N(CC(C)C)CC(C)C)c1
",3.43882,0.756731762767,2.2016676096149514
"COc1cc(C#N)ccc1OC(=O)[C@@H]1CC(c2ccc(Cl)s2)=NO1
",3.38038,0.6029119012049999,3.1073949246831334
"CC(=O)NCC(=O)N[C@H](C)c1cccc(OCc2ccccn2)c1
",1.9739,0.81905990995,2.423284969932002
"C#CCN(C(=O)N[C@H]1CCCC[C@@H]1[S@@](=O)CC)[C@@H]1CCS(=O)(=O)C1
",0.8981,0.7358673102490001,4.321529033769962
"Cc1nnc2ccc(N[C@H]3CC[NH+](CC4CC4)C3)nn12
",-0.08818,0.842332645253,4.608872280706195
"CCN(C(=O)C[NH+](CC)Cc1ccccc1C)C1CC1
",1.41072,0.8077609632260001,3.7163237614156905
"O=C([O-])[C@H](S)c1ccccc1
",0.4074,0.661826485875,3.183714176447358
"C[C@@H](Cc1cccnc1)NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1
",3.2224,0.7531841421529999,2.6858309498113973
"C[C@H]1CN(c2ccccc2C[NH+]2CCCN(c3nccs3)CC2)C[C@@H](C)O1
",2.0519,0.87455282312,4.373377283813058
"COC(=O)c1cccc(C)c1NC(=O)c1ccc(N2CCCC2=O)cc1
",3.16072,0.8458152223600001,1.963545822445747
"Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4c(C)n(Cc5ccccc5)c(C)c4c3=O)CC2)c1
",3.82878,0.419450962678,2.4876801863863798
"Cc1ccccc1CN1Cc2ccccc2OCC1=O
",2.91622,0.8297933806319999,2.0129253444630564
"CC[NH+](CC)CCn1c(CO)nc2cc(Cl)ccc21
",1.1067,0.8443306253489999,3.4527964036116003
"CC(C)(C)[C@@H]1CC(C(=O)[O-])C[C@@H](C(C)(C)C)C1
",2.861,0.700362907329,3.8840784801464934
"COCC(=O)NCc1cc2n(n1)CCC[NH+](Cc1ccc3occc3c1)C2
",0.8807,0.6869960187270001,4.091880249894674
"CCN(CC)c1ccc(-c2noc(C[NH+]3CCC4(CC3)OCCO4)n2)c[nH+]1
",0.3187,0.801386615617,4.9590753813454995
"CCCc1cc(=O)[nH]c(SC[C@H](CS)C(C)(C)C)n1
",3.4066,0.471008818351,3.6341981682900286
"Cn1ccc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])cc1=O
",-0.1861,0.807121143114,3.3913597874445403
"COc1ccc([C@H](C)NC(=O)[C@H]2CCC(=O)N2)cc1Br
",1.9135,0.884514330671,2.887611798429852
"COc1ccc(COC(=O)c2cc(C)nc3c2c(C)nn3C)cc1OC
",2.95934,0.648935895568,2.1502237202328924
"CC[C@@H](C)NC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1CC
",2.4398,0.868547280328,2.7170322691401463
"CC(=O)c1ccc(NC(=O)N[C@H]2CCCC[C@H]2OC2CCCC2)cc1
",4.2811,0.7513944528730001,2.901871050403868
"O=c1c2[nH]c3ccc(F)cc3c2ncn1CCO
",1.0092,0.719525973684,2.3555321680733616
"O=C1Nc2ccccc2NC12CCN(c1nnnn1-c1ccccc1)CC2
",2.0655,0.7296934634960001,3.004727878911225
"COc1ccc(C[NH+]2CCN(c3ccccc3C)CC2)cc1OC
",1.91732,0.914027732592,3.0389705966321587
"O=C(c1cccc(Cl)c1)N1CCN(c2nc(C3CC3)no2)CC1
",2.5628,0.862225838233,2.2659936191276806
"COc1ccc(CC(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1OC
",3.6611,0.595039367028,2.202193180523027
"O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1ccnc(OC2CCC2)c1
",3.5806,0.619379964745,2.12460370983788
"CC[C@@H](C)C[C@@H](C)NC(=O)CN1CCC(=O)NC1=O
",0.8692,0.762312696342,3.2256240744938243
"CCNC(=O)c1cccc(NC(=O)N2CCO[C@@H](c3cccc(F)c3)C2)c1
",3.1808,0.854660823401,2.581406854935201
"N#C[C@@H](c1ccccc1)[C@H]1CCCN1c1ccc2nnc(C(F)F)n2n1
",3.33808,0.705459821559,3.677503842152424
"Cc1nc(CSCc2cccc3cccnc23)sc1C
",4.7415400000000005,0.664881762815,2.4005412595824183
"CCc1cccc(OC2CN(C(=O)[C@H]3CCCCC[NH+]3C)C2)c1
",1.2959,0.918399067852,3.985533936313484
"C[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)C[C@@H](C)O1
",1.2199,0.719218029813,3.203330248568964
"CCNC(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)s2)c1
",2.8960000000000004,0.7340075381029999,2.1897748854379824
"CCc1nc(C(=O)N(C)[C@H](C)c2ccc(F)cc2)n[nH]1
",2.3394,0.933010178113,2.918251593583524
"Cc1cc2ccccc2n1CC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
",3.15082,0.486909618348,2.6809704528757234
"CCS[C@@H]1CC[C@H](N(C)C(=O)[C@@H](C)Sc2ccccn2)C1
",3.6948,0.7265914067460001,3.689550935673757
"COc1cccc(C2(C(=O)NCC(N)=O)CCCC2)c1
",1.1085,0.8559278382350001,2.1978559052815463
"COC[C@@H](NC(=O)c1ccccc1)c1ccc(F)c(F)c1
",3.0823,0.907863098726,2.277603014689209
"CN(C[C@H]1CCOC1)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
",2.7151,0.8856595703210001,2.68333307770658
"CC(C)N(Cc1cccnc1)C(=O)Nc1cnn(C[C@H]2CCCO2)c1
",2.8996,0.8680031232709999,2.9168062301729254
"Cc1ccc2c(c1)C[NH+](CC(=O)NCCCn1cccn1)C[C@@H](C)O2
",0.56382,0.7684273488619999,4.133009511942329
"O=[N+]([O-])c1ccccc1SN1CCc2ccccc2C1
",3.6602,0.477459347472,2.5435409943304315
"C[C@@H]1CN(CC2CC[NH+](Cc3cnn4c3NCCC4)CC2)C[C@@H](C)O1
",0.6028,0.8524007651440001,4.800074132595648
"NC(=O)c1cc(S(N)(=O)=O)ccc1Cl
",0.0863,0.778164178117,1.826503662615213
"O=C1c2ccccc2CSc2ccccc21
",3.5233,0.66752703359,1.9673416013712453
"Cc1ccc(C)c(C(=O)N2CCOC[C@H]2C)c1
",2.16434,0.746116914645,2.4722554138073782
"Cc1sc(NC(=O)C(F)(F)F)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2
",3.33872,0.8330139585490001,3.0803389224806166
"COC(C)(C)c1noc(-c2cc(NC(=O)NC(C)(C)C)ccc2Cl)n1
",4.1915,0.812935773913,2.6425564026519592
"[NH3+][C@@H]1C=C[C@@H](c2nc(-c3ccccc3)no2)C1
",1.3906,0.7980940821870001,3.8256572422216273
"Cc1cccc(OCC(=O)Nc2nonc2C)c1
",1.7039400000000002,0.896377653815,2.115600041376529
"O=C(OCc1ccc(I)cc1)c1ccc(F)cc1
",3.7873,0.5995016442000001,1.6325104486163509
"CN(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N1
",0.9236,0.854814750872,2.430439845067607
"C[NH2+][C@@H](CC[C@@H]1CCCc2cccnc21)C(C)(C)C
",2.8896,0.879921978917,4.14167721203331
"Cc1ncsc1CNC(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C
",3.71342,0.8741468946969999,3.464094172999875
"Cc1nc(N)sc1-c1ccc([N+](=O)[O-])o1
",2.20192,0.625735136703,2.775407790473711
"C[C@H](OCC(F)(F)F)C(=O)Oc1ccc2c(c1)CCC(=O)N2
",2.4441,0.683956765307,2.9926710434907324
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@@H]2c2ccccc2F)c(F)c1
",2.52442,0.627448692896,3.520958737098363
"C[NH+](C)[C@H]1CC[C@H]([NH2+]Cc2cc(Cl)cc(Cl)c2)C1
",1.1224,0.839580175504,5.2227913171422164
"CC[C@@H](CSC)N(C)C(=O)Cc1ccccc1C(F)(F)F
",3.8479,0.768604630353,3.02817883420867
"CCn1nnc2cc(C(=O)Nc3ccc(OC4CCCC4)c(F)c3)ccc21
",4.164,0.7055098366220001,2.2259496304770754
"COC(=O)c1ccc(Cn2c(C)csc2=O)nc1
",1.44812,0.795083481875,2.3211092721457596
"CC(C)[C@H](C)NC(=O)CSCc1coc(-c2cccc(Cl)c2)n1
",4.3889,0.768415808421,2.809437555431653
"COCCC(=O)N1CCC([NH2+][C@@H](C)c2nc3c(s2)CCCC3)CC1
",1.6738,0.8541741682610001,3.861058282936133
"Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(N(C)C)nc3)CC2=O)cc1
",2.44322,0.897325357473,2.5904899892555164
"N#Cc1ccc(NC(=O)NCCc2nc3ccccc3[nH]2)cc1Cl
",3.45218,0.664710932252,2.154125111682326
"Cc1cc(C)n2nc(C(=O)Nc3cccc(/C=C/c4ccccn4)c3)nc2n1
",3.55884,0.579367746246,2.4940913053464246
"Cc1cc(C)n(-c2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)n1
",3.0880400000000003,0.7657366686120001,2.1900267867609564
"CC(C)(C)[C@H]1CCC[C@](O)(C2(C[NH3+])CCOCC2)CC1
",2.3826,0.765399312534,4.254702987241038
"Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NCCn4cccn4)CC3)CC2)n1
",-0.75488,0.585742442421,4.320781025745184
"COc1cc(F)cc(CNC(=O)CCc2cccc(F)c2)c1
",3.2224,0.8758941400700001,1.8280074762934573
"Cc1cnc(NC(=O)[C@H]2CSCN2C(=O)CCc2ccccn2)s1
",2.3193200000000003,0.884645276378,3.0095780153776044
"COCCNc1nc(C)nc2c1CCN([C@H]1CCC[NH2+]C1)CC2
",-0.03028,0.767901869456,3.9308350367749383
"CCOC(=O)[C@@H](F)[C@@](C)(O)c1ccc(OC(C)C)cc1
",2.5825,0.813752426771,3.1254209869771525
"COc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
",1.9373,0.547581649305,2.0782810762970403
"Cc1ccccc1[C@@H]1C[C@H]1C(=O)OCc1ccc(-n2ccnc2)nc1
",3.42262,0.65765246251,3.0991689692658277
"C[C@@]1(C(=O)[O-])[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@H]13)O2
",0.113,0.742192637965,5.455001602847139
"C[C@H]1CC[C@@H](OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C[C@@H]1C
",4.963,0.649478536393,4.1451562791142615
"Cc1ccc([C@H](NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C2CC2)cc1
",1.82172,0.755520600579,2.7885921340635385
"CC[C@H](NC(=O)NNC(=O)COc1ccc(C#N)cc1)c1cccc(Cl)c1
",3.07218,0.6555522008160001,2.633882878911228
"Cc1nc(-c2ccc(F)cn2)nc(C)c1C[C@@H](C)C[NH3+]
",1.71504,0.930698596146,3.4736560691079994
"CCC(=O)N1CCC([NH+]2CCC(C(=O)N3CCc4ccccc43)CC2)CC1
",1.2716,0.8811321597299999,3.4182472636131696
"CC1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1
",1.4675,0.860761759393,3.779149982513543
"COc1cccc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)c1OC
",2.6255,0.8252955167389999,2.8230691176585747
"C[C@H]1CCCC[C@H]1C[NH2+][C@@H]1CC[C@H]([NH3+])C1
",0.5391,0.6992332342090001,5.528787829637689
"Cc1nnc(C[NH+](C)CC(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)n1C
",-1.36558,0.617141158693,5.36521068327743
"Brc1ccnc(C2CCCC2)n1
",2.8967,0.6834351444140001,2.52519870426498
"Cc1ccc([C@@H]([NH2+]CCC(=O)Nc2cccc(C)n2)C2CC2)cc1
",2.74174,0.8183054163,3.4366829337329063
"COCc1nc(C)cc(N[C@@H](C)c2ccc3c(c2)OCCO3)n1
",2.8757200000000003,0.907909834441,2.8514232634736114
"CCCCCNC(=O)NCC1([NH+](C)C)CCOCC1
",0.1695,0.593558190406,3.4895200610862003
"CCOc1ccc2ccccc2c1/C=N/NC(=O)OC(C)(C)C
",4.0971,0.65699676044,2.118382080666141
"N#C[C@@H]1CN(C(=O)NCCCC(=O)[O-])CCO1
",-1.54952,0.634491559912,3.7422982943311087
"O=C([C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCOC[C@@H]1C1CC1
",3.7343,0.815000026683,3.3993007149063663
"CC(C)NC(=O)C1CCN(C(=O)NC2[C@@H](C)CCC[C@H]2C)CC1
",2.7573,0.8341375329009999,3.2543063543729915
"Cc1ccccc1N(C)C(=O)[C@@H]1CCC[NH2+][C@@H]1C
",1.31972,0.8499714839139999,4.045319932526832
"O=C([O-])[C@@H]1CCCN1C(=O)C1CCC(Cn2c(O)nc3ccccc3c2=O)CC1
",0.6494,0.823128486043,3.2182344089509023
"Cc1ccc(C(=O)NNC(=O)COc2ccc(C)c(C)c2)cc1
",2.45186,0.8518698361499999,1.712657321050756
"O=C(Nc1ccc([C@H]2C=c3cc(Cl)ccc3=[NH+]2)cc1)c1ccco1
",1.4209,0.76708056282,3.5488640067775084
"CCOc1ccccc1OCc1cc(F)cc(Br)c1
",4.5659,0.766561264772,1.7904643281399029
"CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1
",-0.2191,0.6228910538920001,3.3458274794452287
"COCCNC(=O)CNC(=O)c1ccc(C)nc1C
",0.19084,0.737697351074,1.9884258666014387
"CCOc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
",3.0037,0.892919799992,3.464370948541508
"Cc1nc[nH]c(=O)c1CCO
",-0.38688,0.632004960249,2.8608680286049233
"COC[C@@H](N[C@H](C)c1nc2c(s1)CCCC2)c1ccco1
",3.6532,0.861167938749,3.496883642730012
"COC(=O)c1sc(S(=O)(=O)N(C)C)c(C(=O)OC)c1C
",0.88002,0.776529824797,2.4144705465226584
"CC(=O)Nc1ccc(C)c(NC(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)c1
",3.84562,0.774657025419,4.225529924854213
"COc1cc(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)cc(OC)c1OC
",1.4305,0.810235406779,4.057158605738535
"Cc1nn2ncc(C(=O)NCc3cccc(OCc4ccccc4)c3)c2[nH]1
",2.87482,0.548742856423,2.5086134009811585
"CC[C@H](O)[C@H](CC)c1ccccc1
",2.9511,0.744197181894,2.7218191796206668
"CCS[C@H]1CC[C@@H]([NH+](C)CC(=O)N(C)[C@@H](C)c2ccccc2)C1
",2.3949,0.827804965484,4.523475884746784
"Cc1cc(NC(=O)C2CCCCC2)n(-c2ccccc2)n1
",3.69952,0.907375674806,1.8755626620462935
"O=C(NCC1(N2CCOCC2)CCCC1)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1
",2.3255,0.772856953039,3.0334306845594057
"C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)c1ccccc1
",3.8618,0.408213402004,2.5487594878715094
"O=C([O-])c1ccccc1C(=O)Nc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
",1.8379,0.7895088088519999,4.206525640299452
"CC(C)n1cc([C@H](C)[NH2+]Cc2cccc(NC(=O)N(C)C)c2)cn1
",2.3821,0.854299580784,3.715956154629657
"CNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O
",1.501,0.90072701164,2.1651692512168257
"CN(C(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1)C1(C#N)CCC1
",3.66048,0.7768308106659999,3.5363435438689503
"CC[NH+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(N(C)C)cc1
",-0.1255,0.6835778419670001,4.025455260277981
"CC[C@@H]1C(=O)NCCN1C(=O)/C=C/c1cc(Br)ccc1F
",2.3384,0.847574256308,2.9542941714576294
"CC(=O)N1CC[C@@H](NC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1
",0.2215,0.6558128306859999,3.7121514956843282
"O=C([C@H](O)c1ccccc1)N1CCN(c2ccccc2)CC1
",2.0688,0.946901631139,2.188735803106116
"Cc1ccc2c(c1)CCN2C(=O)c1scnc1C
",2.9628400000000004,0.78005110729,2.3026914440914616
"CC[NH+](CC)Cc1cc(C(C)=O)ccc1O
",1.0195,0.740535887176,3.478605720428833
"COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1cccs1)N1N=CNC1=N2
",4.5609,0.652557561474,3.8221501347787257
"Cc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc1C
",2.79904,0.6517532538440001,2.4251919218258475
"COc1ccc(N2C[C@H](C(=O)NNc3cccc(Cl)c3)CC2=O)cc1
",2.8448,0.799491731664,2.500432746965989
"CC(C)c1cc(C(=O)N2CCN(S(=O)(=O)c3cn(C)nc3-c3cccnc3)CC2)on1
",1.7402,0.593148985488,2.713177974159427
"Cc1ccc(C[C@@H](C)Nc2nc3c(cnn3C)c(=O)[nH]2)c(C)c1
",2.3165400000000003,0.7762293274779999,3.080895728508576
"O=C(CNC(=O)Nc1nccs1)Nc1ccc(O)cc1
",1.6089,0.6482395444210001,1.9868801678610757
"CCC[C@H](C#N)NC(=O)c1ccccc1
",2.10868,0.815723241206,2.344836189723276
"C[C@@H](Sc1ncn(-c2ccccc2)n1)C(=O)NC(=O)NCc1cccs1
",2.8354,0.6306637786420001,2.8336297911522497
"CSCCCCNC(=O)CC1(O)CCCC1
",1.941,0.677817333309,2.5210192445791013
"CCOc1ccc(C2=CCN(C(=O)c3ccnnc3C)CC2)cc1
",3.11322,0.856159288434,2.4113224360970427
"O=C1N=C([O-])/C(=C\[C@H]2C=c3ccccc3=[NH+]2)C(=O)N1c1ccc(OCc2ccccc2Cl)cc1
",0.6339,0.562251551052,4.021269877628089
"CC(C)CNC(=O)CSc1nnc(C2CC2)n1C
",1.5568,0.802695103718,2.208525630073547
"CCC[C@H](NC(=O)[C@@H](C)CC1CCCC1)c1nnc2ccccn12
",3.9031,0.8106100236020001,3.2474669158761067
"Fc1ccc2nc([C@H]3CCCCC[NH2+]3)sc2c1
",2.6139,0.826734420142,3.8330991912214527
"Cc1c[nH+]c(N2CCC(C#N)(c3ccccc3)CC2)nc1N(C)C
",2.3319,0.871195008302,3.5251671931302893
"O=C(NCc1ccc(Cl)cc1Cl)c1nccc2nc[n-]c12
",2.8238,0.800122968222,3.1966474665860147
"Cc1cccnc1C[C@@H]([NH3+])c1cc2ccccc2o1
",2.6619200000000003,0.7768799449339999,3.220345860597722
"Cc1c(C(=O)NC[C@@H](C)Oc2ccc(F)cc2)oc2c1C(=O)CCC2
",3.44342,0.882242791379,2.8402505708322643
"C[NH+](C)CCn1nc([C@@H]2CCN(C(=O)c3ccccc3)C2)c2nccnc21
",0.6005,0.732526319183,3.6085704528757234
"O=C(Cc1ccc(Cl)cc1Cl)NCc1nc2ccccc2s1
",4.462,0.7213435167910001,1.9964354450988449
"CCOc1ccc(C(=O)CN2C(=O)CC3(CCCCC3)C2=O)cc1
",2.9774,0.609181250754,2.666563929208019
"CC[C@@](C)(Nc1nccs1)C(=O)[O-]
",0.4736,0.7810805617100001,3.790042161587525
"COc1ccc(C[C@@H](C)CN(C)C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1
",3.3287,0.831221270854,3.800476418544303
"CSc1ccc([N-]S(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1
",2.78772,0.669197589076,3.5870717441276803
"Cc1cc(C)cc(OCC[NH2+]C2CCCCC2)c1
",2.5783400000000003,0.794429973158,3.2001355443351107
"Cc1ccnn1-c1cc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)ncn1
",4.0083199999999986,0.504501594294,2.4223905644539983
"COc1ccc(-c2noc(N3CCC(C(=O)NCC[NH+](C)C)CC3)n2)cc1
",0.2223,0.7391764074339999,2.9811325552446157
"CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1O
",5.6175,0.599713363741,2.9253646957372883
"Cc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1
",2.78928,0.9347474971200002,2.12264278839843
"CCCC[C@@H]1CCCN1C(=O)c1cc(-c2ccncc2)n[nH]1
",3.2665,0.905973820908,2.7859636877215
"CCN(Cc1ccccc1)c1ccc([C@@H](C)O)c(O)c1
",3.472,0.8557482673810001,2.5234402948822243
"Cc1sc(-c2ccncc2)nc1OC(=O)c1ccc(Cl)cc1
",4.38612,0.640011964121,2.2436925879559872
"Cc1cccc(NC(=O)C[NH+](C)CC2=Cc3cc(Cl)ccc3OC2)n1
",1.97262,0.86352702921,3.8051636245391216
"Cc1cnn(C[C@@H](C)[NH2+]Cc2cnn(C(C)(C)C)c2)c1
",1.29512,0.904778540501,4.18735481036674
"CN(C)c1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1
",3.5883,0.819497162106,2.278832423376482
"Cc1ccc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)c(C)c1
",3.92496,0.567455988354,2.06240063615785
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C#N)o1
",2.59248,0.837476974365,3.0903071973368856
"c1ccc(-c2cccc(C[NH2+][C@H]3CCc4ncnn4C3)c2)cc1
",2.0235,0.805397728928,3.6363197669701153
"C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)NC[C@H](O)c1ccco1
",1.8229,0.69556072629,2.962383202100748
"CCOc1ccc(N2C(=O)S/C(=C/c3ccccc3[N+](=O)[O-])C2=O)cc1
",4.2344,0.426462979956,2.1862507750274123
"CC(C)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc2c(c1)OCCO2
",1.5497,0.891086092147,3.1129344096862663
"Cc1cc(NC(=O)c2ccc(F)cc2I)n(-c2ccc(C(F)(F)F)cn2)n1
",4.59052,0.412911242719,2.4649631759752357
"CC(C)(C)C(=O)NC[C@@H]1CCC[NH+](Cc2ccc(-c3cccnc3)o2)C1
",2.2988,0.865644944889,4.187272224688806
"Cc1oc(-c2ccsc2)nc1CC(=O)N(C)CC[NH+](C)C
",0.8569200000000001,0.8743521690100001,3.491851047487873
"Cc1nc2ccccc2n1[C@H]1CCN(C)C1=O
",1.74792,0.752438921838,2.7806927296829915
"O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)cc1
",6.9316,0.163400419553,2.3360661693460933
"C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",1.9779,0.627693566716,4.064418341082991
"COc1c(/C=N/NC(=O)c2ccccc2)c(C[C@@H](C)Cl)c(OC)c2c1OCO2
",3.3662,0.426349492154,3.187263488026033
"Cc1nn(CC(=O)N[C@@H]2CCCC[C@H]2C)c(=O)c2cc3cc(F)ccc3n12
",2.79162,0.7661084781730001,3.2325383874012785
"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1
",3.4107,0.768601451675,3.576696189719636
"CC[C@@H](C)[NH+](CC(=O)NC(C)(C)C)Cc1ccccc1
",1.7847,0.822286598107,3.96259650705456
"Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)o3)o2)no1
",2.64082,0.7787116112450001,2.596640491747713
"COc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC
",4.50528,0.345648456911,2.511535006991311
"Cc1cccc(C)c1NC(=O)CSCc1ccc(F)cc1
",4.31444,0.854313537669,1.7835447938350375
"CCOCCC(=O)Nc1ccc(I)cc1
",2.6563,0.6668114891570001,1.8226924594632583
"COC(=O)[C@H](C)Oc1cc[nH+]c2c(C)cccc12
",1.90262,0.781861976666,3.7505668046035807
"CCNS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H](C)N(C)c2ccccc2)C1
",1.2345,0.7675841567020001,3.3548177895343025
"CCN(CC)C(=O)c1cc(N)ccc1Cl
",2.4042,0.805190374761,1.8794173495731477
"C[C@@H](CCCO)NC(=O)NCC(C)(C)c1cccs1
",2.4859,0.71946615676,3.1069197659231653
"Cc1ccccc1CN(C)C(=O)Nc1ccc(-c2nccs2)cc1
",4.78242,0.711506110748,2.0440943424515563
"O=C1CCCN1c1nc(C/C([O-])=N/c2ncn[nH]2)cs1
",0.021,0.648314483561,3.411947890882153
"O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccsc1
",3.8085,0.662934316161,2.1431157515797103
"Cc1nnc2n1CCC[C@@H]2NC(=O)C[C@H]1C[C@H](C)CC(C)(C)C1
",3.39012,0.910786352691,3.7816002417356276
"C[C@H](NC(=O)CS[C@@H]1CCS(=O)(=O)C1)c1cccc(OC(F)F)c1
",2.3855,0.787965884967,3.233405590245216
"COc1ccc(NC(=O)C[NH+]2CCC(c3nnc(-c4ccccc4OC)s3)CC2)cc1
",2.6233,0.590004796295,3.1713344728331663
"O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)c1ccc(N2CCCN(Cc3ccccc3)C2=O)cc1
",-0.9209,0.451950807965,3.2946894001153253
"O=C(CCNS(=O)(=O)c1cccc(Br)c1)N1CCCC1
",1.7399,0.875527810468,1.941580905281548
"COC(=O)[C@@H](O)[C@@H]1CCOC2(CCCC2)C1
",1.2597,0.7313180958159999,4.055194822033377
"CN(C(=O)CC(c1ccccc1)c1ccccc1)C1(C#N)CCC1
",4.1132800000000005,0.800878920276,2.331673527971919
"CC(C)(C)OC(=O)NCc1cccc(NC(=O)NCc2cccs2)c1
",4.0945,0.722105335669,2.040730137275544
"COc1cccc(-c2nn(CC(=O)Nc3ccc(OC)cc3OC)c(=O)c3noc(C)c23)c1
",3.02442,0.451594340802,2.4134172240581684
"CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3c(Br)nc4c(N)ncnc43)[C@@H]2O1
",0.5808,0.733974558959,4.052453528977553
"O=C(NCc1cccs1)Nc1ccc2nc(C3CC3)oc2c1
",4.0884,0.7337075240690001,2.2521139821867564
"Cc1cc(F)ccc1CCNC(=O)c1ccc(NC(=O)NC(C)C)cc1
",3.63652,0.7194018364129999,1.899887181771355
"CC(C)CN(C(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C)C1CC1
",2.6059,0.846083229605,3.1107160201753894
"COCCN(CC(C)C)C(=O)c1cc(C#N)cn1C
",1.6413799999999998,0.790289797024,2.6471783552892223
"CCc1ccc(C2=CCN(C(=O)Nc3ccn(CCOC)n3)CC2)cc1
",3.4131,0.8471956632009999,2.45191625869443
"C[C@@H]1CCCC[C@@H]1N(C)C(=O)Cn1c2c(sc1=O)CCCC2
",2.8257,0.8527560041240001,3.4588570051608802
"COc1ccc(C[NH2+]Cc2ccccc2N2C[C@H](C)O[C@H](C)C2)cc1F
",2.7115,0.8578670634190001,3.6890501872667687
"Cn1c(=O)c2cc(C(=O)N[C@H]3C[C@H]4CCCc5cccc3c54)cnc2n(C)c1=O
",1.9269,0.7287140528730001,3.3886330002887886
"C#CCN(C(=O)Nc1c(F)cc(C#C)cc1F)[C@@H]1CCS(=O)(=O)C1
",1.6003,0.848026260975,3.4891190701756507
"Oc1cccc(CN2CC[NH+](CCc3ccccn3)CC2)c1
",0.7304,0.8695652055940001,3.2851706944648638
"CC(C)c1cccc(N2C[C@H](C(=O)N[C@@H](C)c3cccs3)CC2=O)c1
",4.1018,0.8437201943800001,2.903588577876395
"CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N[C@H]1CCCC[C@@H]1C
",2.9276,0.822996881241,3.6028111177744364
"Cc1ccc(NC(=O)Cn2nnn(-c3cccs3)c2=O)cc1F
",1.57672,0.792819760315,2.4047913706069703
"CC1(C)Cc2cccc(OCCCS(=O)(=O)N3CCN(C=O)CC3)c2O1
",1.2728,0.530469919909,2.7413848108545977
"CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
",4.1398,0.553164926387,2.0524794312089534
"C=CCN1C(=O)C2=C3CC(C)(C)SC[C@@H]3SC2=NC1=S
",3.0255,0.570976929454,4.504555090087019
"C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2ccc(Cl)c(Cl)c21
",4.5901,0.403850998777,2.7342493074634664
"CCSc1cc(C(=O)NC[C@H](C)Nc2ccccc2)ccn1
",3.424,0.7529850036069999,2.6376506039302914
"CN(Cc1nc(-c2cccnc2)no1)c1nc(C2CC2)ns1
",2.4969,0.7145227151469999,2.7430856168021407
"CSC[C@H](C)NC(=O)NC[C@@H](O)c1ccco1
",1.3637,0.727846276831,3.327667533547324
"C[C@H](O)[C@H](C)[NH+](C)CCc1cccs1
",0.5746,0.7500527052629999,4.639677820648262
"CNC(=O)NC(=O)[C@@H](C)S[C@@H](C)c1cccs1
",2.3864,0.8849560496619999,3.3502582188102563
"CCN/C([S-])=C(/C(=O)c1ccccc1)[n+]1cc([O-])ccc1C
",1.52152,0.397232331486,3.6888608098979807
"CCS(=O)(=O)C[C@H](C)NC(=O)N(C1CC1)[C@H](C)c1ccccc1F
",2.8839,0.810337599623,3.3440237720633963
"COc1ccc(Cl)c(NNC(=O)CNC(=O)CC(C)(C)C)c1
",2.3441,0.7014190043430001,2.2245609060785423
"NNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
",1.0655,0.396684163834,1.928066070116712
"Cn1ncc(N[C@H](CO)c2ccc(Cl)c(F)c2)c(Cl)c1=O
",2.3717,0.902737427781,2.996339403902136
"O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)SC(Nc2ccccc2)=N1
",3.7787,0.848426331465,2.586076343136801
"CSc1ccc(Cl)cc1NC(=O)Cn1nnnc1C(C)C
",2.8105,0.8501435293790001,2.3675242570369437
"COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1
",3.1153,0.696864620625,3.0162236137423597
"c1nc(N2CCOCC2)nc(N2CCOCC2)n1
",-0.4552,0.731830519381,2.314456451632939
"C[C@H](Sc1nnc(N2CCOCC2)n1C)c1nnc(-c2ccccc2)o1
",2.555,0.630879824474,2.916837621111764
"O=C(NCCNc1cnccn1)c1cc2ccccc2o1
",2.0647,0.70326883507,2.18874014648676
"O=C(Nc1cccnc1Cl)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1
",3.0048,0.8555771200069999,2.6630975281814777
"O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(F)(F)F)c1
",4.8016,0.6754081787010001,2.3651250967889954
"CCn1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O
",3.3155,0.7295459292,2.259668408385624
"Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OCC(C)C)c1)SCC(O)=N2
",4.42972,0.642101672317,3.4961648413747834
"C[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+](C)Cc1ccc(Cl)nc1
",1.6362,0.752008061792,3.667307698584637
"O=C1N[C@@H](C(=O)NC[C@@H](O)c2cc(Cl)cc(Cl)c2)CS1
",1.968,0.790381739981,3.3534820082200607
"Cc1cc(C)c2c(c1)c(C)cc(=O)n2CC(C)C
",3.58276,0.770347913861,2.2820827336842218
"CCOc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C
",1.7533,0.593428715183,2.312693124489813
"C[C@H]1C[C@@H](C)C[NH+](CCCC[NH2+]Cc2cc[nH]c2)C1
",0.4191,0.610683169946,5.972625155293303
"Cc1[nH+]c[nH]c1CSCCNc1cc(C(C)C)nc2ccnn12
",2.64862,0.650631302425,3.833336276470337
"Cc1ccc(NC(=O)CNc2ccccc2Oc2ncccc2C#N)cc1
",4.1046,0.666424441185,2.088439571305478
"O=C(NC1CC1)c1cc(SC[C@H](O)c2ccccc2Cl)nc2ccccc12
",4.6061,0.568880282541,2.7119832785116262
"N#Cc1cccc(CN2CC[C@H](c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)c1
",4.4428800000000015,0.7094734235600001,2.8159984633268116
"CSCCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(C)ccc21
",2.47312,0.734355818575,3.1327145712189197
"CCC[C@@H]1CN(C(=O)Nc2ccc(C(=O)NCC)cc2)CCO1
",2.4691,0.875045854639,2.498366867561831
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)[C@]2(O)CCSC2)C1
",-0.9638,0.642047462304,5.192580088654724
"CCn1nc(C)c2[nH]c(=S)n([C@H](C)[C@H]3CCCO3)c21
",2.96371,0.87090585595,3.937266181554355
"O=C(N1CCCCC1)N1CCN(Cc2ccccc2F)CC1
",2.5492,0.8377614907269999,1.8921918668021416
"Cc1ccc(C)c(OCCCCC(=O)N2CCC(C)(C)C2)c1
",4.11104,0.712194560464,2.160672159204412
"Fc1cccc(CN2CC[NH+](C3CCSCC3)CC2)c1
",1.4218,0.911213187299,3.6448328749220766
"CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1Cl
",2.1844,0.7385937190459999,2.6746388949496165
"Cc1n[nH]c(C)c1CCC(=O)Nc1ccc(C[NH+]2CCC(C)CC2)cc1
",2.41264,0.7452158016570001,3.3596862462204173
"COc1ccc(/C=C2\SC(=N)NC2=O)cc1OCc1ccccc1
",3.41287,0.8018204793829999,2.376153205327812
"O=C(Cn1nc(-c2ccc(Cl)cc2)n(-n2cccc2)c1=S)Nc1ccccc1F
",4.62519,0.451570243478,2.517066775089344
"C[C@H]1CC(C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)C[C@H](C)O1
",3.9938,0.789300786496,3.3499054764578045
"C#CCSc1nnc(-c2ccncc2)n1C
",1.6024,0.598393490435,2.5124093449135483
"O=C(Nc1ccc(F)c(F)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
",3.7189,0.837273555908,2.385841730248069
"Cc1ccc(Sc2ccc([O-])nn2)cc1
",2.00982,0.775568213372,2.8232329399130407
"CC(C)[NH+](C)CC(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C
",0.4252,0.789692653544,3.9588814340134513
"Cc1ccc(NC(=O)C(C#N)=C2CCCCC2)cc1
",3.7178,0.627431721264,2.2256079178834938
"CS(=O)(=O)CCN1CCN(C(=O)c2cc(F)ccc2O)CC1
",0.3337,0.8805290410179999,2.095917972571373
"CC(=O)c1ccc(N2CCN(C(=O)c3csc(NC(=O)Nc4cccc(C)c4)n3)CC2)cc1
",4.26052,0.529167495675,2.199610767165716
"C[C@@H]1CCCN(CN2C(=O)CCC2=O)C1
",0.8248,0.64379007754,2.7268845413716267
"COC(=O)[C@H](C)CN(C)c1cncc(-n2nc(C)cc2C)n1
",1.52444,0.78724778639,3.1651733511830398
"Cc1nc(SCC(=O)NCc2cccc(C(=O)NC3CC3)c2)oc1C
",2.59214,0.740578605423,2.216238049363456
"CC(C)Nc1cccc(C(=O)N(C)C(C)C)c1
",2.9873,0.859518024807,1.992451197225174
"O=C(Cc1cnn(-c2ccccc2)c1)OCc1nnnn1-c1ccccc1
",2.1339,0.491431115906,2.2599034618380216
"COc1ccccc1CNC(=O)c1cc(-c2ccco2)n([C@@H]2CCS(=O)(=O)C2)n1
",2.4413,0.663068542116,2.9636451008743183
"Nc1c(N2CCC(C(=O)[O-])CC2)ncnc1N1CCN(c2ccccc2)CC1
",0.3517,0.8277893453280001,2.5735066899618086
"Cc1ccc(CSc2nc(=O)n3ccccc3n2)cc1
",2.69022,0.690419128571,2.193579455868891
"CC[NH+](CC)C(C)(C)[C@@H](NC)c1cccc(C)c1C
",2.26724,0.806407212112,3.948354475982337
"Cc1ccccc1CC(=O)Nc1ccc(Br)nc1C
",3.64214,0.8547092475820001,2.0557403803895387
"COc1cccc(-c2noc(NCc3cccc(-n4ccnc4)c3)n2)c1
",3.543,0.561099093025,2.370779139813312
"CC(C)OCCC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@@H]1C
",2.6875,0.6149346173260001,2.8318689585580046
"CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(O)c1
",3.1983,0.8448295088950001,2.103729005047553
"CCOc1ccc(NC(=O)N2CCCC[C@@H]2CO)cc1C
",2.77242,0.891550986888,2.4078296118208886
"O=C(NCc1ccnc(-n2ccnc2)c1)[C@H]1CC(c2cc(F)ccc2F)=NO1
",2.3549,0.7341112344220001,3.127221726693132
"C[C@@H](NC(=O)CC1CCCCC1)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.9546,0.628319699041,2.7816468465225626
"O=C(c1cccc2ccccc12)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
",2.6481,0.823590336707,3.021358611383193
"N#Cc1ccc(C(=O)N2CCC[C@H]2C(=O)[O-])cc1
",-0.08722,0.748539301241,2.8434471122958875
"CN/C(=[NH+]/C)SCCOc1ccc2c(C)cc(=O)oc2c1
",0.49922,0.380148623525,3.2284801262991847
"O=C([O-])c1c[nH]c(=O)c(-c2cccc([N+](=O)[O-])c2)c1
",0.3136,0.643134573156,2.663564328139902
"CC[C@H]1CN(C(=O)c2cc(Cl)ccc2O)CCO1
",2.2966,0.897762882722,2.534569881526659
"COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cccc(Cl)c1
",3.1782,0.558234031959,3.253749303690885
"CC(=O)Nc1ccccc1C[NH+]1CCC(NC(=O)c2cnn(C)c2)CC1
",0.3558,0.7396616546170001,3.340441963476134
"C[NH+]1CCN(C[C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)CC1
",-3.3408,0.505625582151,6.7053298647626125
"CCC1(CC)C[NH+]([C@H](C)CCC(=O)[O-])C1
",-0.3901,0.6770908606139999,5.071012521084223
"CC[C@@H](C)C[NH+](C)Cc1ccc(Cl)nc1
",1.7958,0.765156597272,4.3827122669898655
"COc1c(C)cnc(C[C@]2(C[NH3+])CCC(C)(C)[C@H]2O)c1C
",1.65874,0.894093738504,4.330854918175879
"COc1ccc(N(C(=O)CC2CCCCC2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1
",3.3179,0.7280825954100001,3.1690658748626435
"Cc1ccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)cc1
",3.76422,0.910554599209,1.6755076051416644
"C#CCCN1C(=O)[C@H]2CCCCN2C(=O)[C@H]1CC
",1.0116,0.709231512592,3.501971932526831
"Cc1ccc2ccc(C(N)=[NH2+])nc2n1
",-0.59738,0.481402112653,3.098222597526457
"CC(C)N(CC1CC[NH2+]CC1)[C@H]1CCS(=O)(=O)C1
",-0.1427,0.8012842501209999,4.39936157383435
"N#Cc1cc2c(nc1N1CC(c3ccncc3)C1)CCCC2
",2.83088,0.847272126578,2.60004403026368
"Cn1ncc2c(=O)[nH]c(CN3CC=C(c4ccc(F)cc4)CC3)nc21
",2.085,0.7967209883390001,2.622697390022797
"O=C(CN1CCN(CC(=O)N2CCc3ccccc32)CC1)NCC1CCC1
",1.1096,0.8257563258149999,2.1374602813646497
"Cc1nn(-c2ccc(F)cc2F)c(C)c1/C=C(\C#N)c1ccccn1
",4.22652,0.6458605445260001,2.5369940933195
"O[C@H](c1ccc(F)c(F)c1)[C@H]1CSCCS1
",2.8468,0.878400829298,3.69859021265248
"COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@H](C)O)[NH2+][C@]12C(=O)Nc1ccc(Cl)cc12
",2.1208,0.574076322267,4.710219723192315
"Cc1nc(=O)[nH]c(C)c1CC(=O)Nc1sccc1C(=O)[O-]
",-0.00706,0.8480867282979999,2.9666355232661767
"COC(=O)c1cncc(N(CCO)CCO)n1
",-0.9458,0.6506068012039999,2.6022233739845824
"Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1
",4.36862,0.535994992573,2.3535927958210032
"CN1C(=O)/C(=N\NC(=O)c2cc([N+](=O)[O-])ccc2[O-])c2ccccc21
",0.7789,0.663304007142,2.782974313099718
"CCn1c(C[NH2+]C[C@H](C)c2ccsc2)nc2ccccc21
",2.9848,0.738472082289,3.6517184441888544
"O/N=C(/O)c1ccccc1O
",1.086,0.24773214262,2.4306357209126137
"O=C(NCc1csc(C2CC2)n1)Nc1nnc(-c2ccccc2)s1
",3.8607,0.703323284916,2.32490159519881
"C[C@@H](CCC1CCCCC1)NC(=O)N1CCC[C@H](CCO)C1
",3.5394,0.769634737928,3.0277813582271675
"COc1ccc(/C=C/C(C)=O)c2ccccc12
",3.4506,0.733255282722,1.9346973510713248
"O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1ccc(F)cc1
",3.3663,0.838595302756,1.9576820054074096
"Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1)C2=O
",3.21682,0.8041572776129999,3.320914611579795
"CCOC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1
",0.7308,0.8040275129369999,2.665752934603393
"C[C@H]1CCCCN1C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-]
",-0.7002,0.773984225529,4.896867834920151
"CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](O)C1
",-0.6177,0.7505944775900001,3.20284477724197
"CNc1cc([C@H]2CCN2S(=O)(=O)c2ccccc2)nc(C)n1
",1.96242,0.937634080677,2.8945132767413515
"Cc1sc(=O)n(CCC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)c1C
",3.30334,0.825532234343,3.382143721043088
"CC/[NH+]=C(/NCc1ccc(N(C)C)cc1C)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C
",1.01022,0.550157794625,4.450777938994685
"C[C@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C2CC2)ns1
",3.5729,0.796553011291,3.867054703925307
"O=C(CCSc1ccccn1)N(C1CC1)[C@H]1CCc2ccccc21
",4.2423,0.70889519118,2.8795963144698167
"COc1ccc(/C(C)=N/Nc2[nH]c(=O)nnc2C)cc1
",1.31802,0.6543355821019999,2.7266701909958333
"OCc1cncc(OC[C@H]2CCCO2)n1
",0.5267,0.800294880387,2.974443882030968
"COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C#N)cc1
",2.70838,0.864404582179,2.0634645067016457
"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)/C=C/c1cccc(F)c1
",0.8258,0.780385617999,3.592879490737543
"C[C@H]1CC[C@@H]([NH2+][C@@H]2CCO[C@]3(CCOC3)C2)[C@H](C)C1
",1.7126,0.833806831488,5.62911892056948
"C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c2ccccc21
",2.58658,0.294274133715,4.1355313934392335
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)NCc1cc(N(C)C)[nH+]c2ccccc12
",1.4191,0.704635641821,3.9630008475695417
"Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(Br)cc2)cc1
",2.72682,0.676938349143,2.1022874263194677
"CC(=O)c1cc(C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)n(C)c1
",3.2927800000000005,0.810161355268,2.4755776213317944
"COc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1S(=O)(=O)N1CCCC1
",3.0711,0.781677108333,2.5758734198663444
"CCc1nn(C)cc1NC(=O)N1CCC[C@H]1C(=O)N(C)C
",1.067,0.918053194754,3.0698284727280445
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCO[C@H](c2nccs2)C1
",1.4793,0.8863341303919999,3.7946361721941546
"COc1cccc(CO[C@H](C)C(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)c1
",3.3839,0.798104017188,3.097298537243173
"CCOc1ccc(-c2nc(C(=O)N3CCNC(=O)[C@@H]3CC)cs2)cc1
",2.5594,0.8887060669700001,2.759147156500118
"CC(C)c1cc(C(=O)Nc2c(F)cccc2F)n(-c2ccccc2)n1
",4.5262,0.7247420343850001,2.1359699174953235
"CCN(CC)C(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccccc1
",2.21402,0.93309974853,3.407320681875614
"Cc1ccc(OCC(=O)N2CCC[C@@H]2C(=O)NC2CC2)cc1
",1.64342,0.906989260842,2.313691688652021
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1cc(C)cn1
",-0.93638,0.7700843016429999,4.721034394065293
"CC[C@@H](C)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
",5.41582,0.656756906826,2.375481934398275
"COc1ccc(CNC(=O)N2CCC[C@H]2Cc2ccccc2OC)cc1F
",3.7596,0.8153857528309999,2.5401884733168187
"CC(=O)N[C@H](C)C(=O)OC[C@@H]1CC=CC[C@H]1C
",1.6565,0.604300911036,3.508561352441816
"CCc1nnc(NC(=O)CCNC(=O)c2ccc(Br)cc2)s1
",2.6216,0.800926610899,2.000398791429932
"C[C@@H]1CN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)C[C@@H](C)O1
",2.8763,0.8295821740029999,3.0381451148213383
"CC(C)(C)Cc1ocnc1C[NH3+]
",1.0051,0.7279425324429999,4.08154348448476
"Cc1ccc2c(c1)N(C(=O)c1nn(-c3ccccc3C(F)(F)F)c(C)cc1=O)CCCO2
",4.29744,0.568252712881,2.588400290364822
"C[C@@H](CCc1ccccc1F)C(=O)O[C@@H](C)[C@@H]1CCCO1
",3.5051,0.7361958637980001,3.3998847036007436
"COc1cccc(C(=O)Nc2c(C)c(C)nn2-c2ccc(C#N)cc2)n1
",3.0167200000000003,0.774529802459,2.41224466333089
"CCCO/N=C/c1cccc(C)n1
",2.15052,0.403378572913,2.5758439080129847
"CCc1n[n-]c(S(=O)(=O)Cc2ncc(-c3cccc(OC)c3)o2)n1
",1.6337,0.667292359053,3.373215835664226
"Cc1nc(C)c(C(=O)NN2Cc3ccccc3C2)s1
",2.4205400000000004,0.913709042552,2.451889969165542
"O=C1C[C@@H](c2ccc(O)cc2)c2c(n3ccsc3nc2=O)N1
",1.9357,0.7230373911310001,3.1519319226116096
"Cn1ncnc1CCNC(=O)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1
",2.1761,0.8660752072910001,3.1803870394148572
"Cn1ncc(C#N)c1NC(=O)C(C)(C)S(C)(=O)=O
",0.053479999999999986,0.8584945584100001,2.8227331517444227
"O=C(CSc1nc([O-])c2cnn(-c3ccccc3)c2n1)Nc1ccccc1Cl
",3.2733,0.393732796947,2.5312742113293307
"CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1F)c1ccc(OC)cc1
",3.6236,0.630173537563,2.384004406377908
"Cc1cc2c(=O)n(Cc3cccc(F)c3Cl)cnc2s1
",3.60722,0.706337122974,2.376189421765064
"COCCOc1ccccc1C[NH+]1CCC[C@](C)(CO)C1
",0.8891,0.745330105089,4.201736896197857
"CCc1cccc(C(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c1O
",2.9160000000000004,0.8892849025920001,3.0771986451028983
"Cn1c(=O)c2c(-c3ccccc3)n(CCBr)cc2n(C)c1=O
",2.1006,0.673101580158,2.5487299145638063
"Cc1noc([C@@H]2CCCN(C(=O)/C=C/c3ccc(F)cc3)C2)n1
",2.93652,0.809821560194,2.7490435431938924
"COc1ccc(C)cc1NC(=O)Cn1c(=O)n(C)c(=O)c2c1c(-c1ccccc1)cn2C
",2.66142,0.523337590928,2.3935522350493503
"CC/C=C(/C)C(=O)N1CCNC(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
",3.0612,0.849932328293,3.088741555382751
"Cc1cc(C)c(NC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)c(C)c1
",4.08258,0.553537678086,3.1676704924405854
"CCC(=O)N[C@]1(C(F)(F)F)[N-]C(c2ccccc2)=NC1=O
",2.1319,0.931522551694,3.929961266250313
"C#Cc1cccc(NC(=O)C(=O)N(C)CCOc2ccc(F)cc2)c1
",2.2829,0.672300183871,2.254237829583236
"COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nnnn32)c(OC)c1OC
",2.8128,0.686769598612,2.9326899795029413
"O=C(/C=C/c1ccncc1)O[C@H]1CCC[C@@H](C(F)(F)F)C1
",3.7591,0.611467857385,3.2409288518693025
"CCOc1cccc(CNC(=O)Nc2cnccc2C)c1
",3.11042,0.8755244298389999,1.88011131273986
"O=C(N/N=C1\C(=O)N(Cc2ccc(Br)cc2)c2ccccc21)c1ccncc1
",3.525,0.622958178614,2.1888844677395856
"C=CCOc1ccccc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
",4.5924,0.6556749063539999,2.106620267532328
"Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)o2)c1
",3.78742,0.546569919017,2.584415429278048
"CC(=O)c1ccc(C(=O)N2CCC(OCc3ccccc3F)CC2)cc1
",3.8497,0.741361290652,1.956296225430396
"O=S(=O)(c1cccc(-c2csc(N/N=C/c3cccc(O)c3)n2)c1)N1CCCCCC1
",4.5264,0.401452671447,2.3932821651408585
"CCCn1cc[nH+]c1C[C@@]1(O)CCSC1
",1.1227,0.847912223184,4.94792813963383
"O=C(N/[NH+]=C\N1CCCc2ccccc21)c1ccccc1
",0.8931,0.505842771134,2.8845406427646747
"COc1ccc(OC(=O)[C@H](C)Oc2ccc(Br)cc2)c([N+](=O)[O-])c1
",3.7388,0.310813991921,2.491322588196089
"Cc1ccc(N[C@H](C)c2ccc3c(c2)CCC3)c(C)[nH+]1
",3.77934,0.872778608904,3.5332067205618083
"C[C@H]1CC(Nc2cccc(C[NH+]3CCSCC3)c2)C[C@@H](C)O1
",2.1862,0.8922091695190001,4.647055941333166
"CNC(=O)CCNC(=O)CN1CCC([NH3+])CC1
",-2.055,0.550984796876,2.8357490695655976
"CNC(=O)c1cccc(CCNC(=O)N(C2CC2)[C@@H](C)C(C)C)c1
",2.8072,0.801730127569,2.7718819104123344
"Cc1nc(C(C)(C)C)sc1[C@@H](C)[NH2+][C@@H](C)[C@@H]1CN(C)CCO1
",2.09252,0.924945415208,4.65551698272821
"Clc1c[nH]nc1-c1nc2c3cnn(-c4ccccc4)c3ncn2n1
",2.5067,0.534011847905,2.9169097270669417
"CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3)[NH+]3CCCCC3)ccc21
",2.3741,0.74000816718,3.675605949811396
"CC1CC[NH+]([C@H](CNC(=O)Cc2ccccc2[N+](=O)[O-])C(C)C)CC1
",1.5929,0.585431887737,3.8951690228150646
"CN(CC(=O)N1CCOCC1)Cn1c(=O)n(C)c2ccccc21
",0.0881,0.823171822761,2.360228056997503
"COc1ccc(NC(=O)CCC2CCN(C(=O)[C@@H]3CCCO3)CC2)c(OC)c1
",2.8401,0.769216315112,2.628534461735869
"O=C([O-])c1ccc(C[NH2+]CCOc2ccccc2)nc1
",-0.4125,0.7208830709880001,3.345457705205761
"Cc1cccc([C@@H]([C@@H](C)[NH3+])N2CCC(C)(C)C2)c1
",2.39842,0.87367362891,3.7196140863729847
"CN(c1ccccc1)c1ccc(CNC(=O)C2=NN=C(C3CC3)C2)cn1
",3.0764,0.862375579314,2.804300874079045
"CN1C(=O)C[C@H](NC(=O)NCC(=O)NC2CC2)[C@@H]1c1ccc(Cl)cc1
",1.1896,0.741659788557,3.1785642778286167
"O=C(CCc1ccccc1OC(F)(F)F)N[C@H]1c2ccccc2C[C@@H]1O
",3.2923,0.840235307157,2.9622641877794003
"Cn1nncc1CN(CCc1ccccc1)[C@@H]1CCOC1
",1.6487,0.8164470856080001,3.141740984155498
"CC(C)(C)OC(=O)N1CC[C@H](CNc2cccc(Br)c2)C1
",4.118,0.8533593623190001,2.528465258990785
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN1CCN([C@H](C)C(N)=O)CC1
",2.02372,0.818913794269,2.7341982635266118
"COc1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1OCC(=O)N1CCOCC1
",3.8521,0.577701591258,1.9992218146288887
"N#CC1(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CCCC1
",2.62898,0.7045768501459999,2.9488714244785417
"CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)c1ccc(N2CCC[C@H](O)C2)cc1
",4.1325400000000005,0.644433365465,2.898601538046689
"CC(C)Sc1c(Cl)cccc1NC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
",3.1238,0.793546983311,5.150417169929669
"Cc1c(NC(=O)Cc2cccs2)cccc1-n1cnnn1
",2.21342,0.8036058507100001,2.2866163820967333
"Cc1nc2cc(-c3cccc4ccnn34)ccc2s1
",3.91942,0.504507402226,2.5371341083596817
"COc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC[C@@H]1C
",4.3031,0.7204724115090001,2.545590492440583
"CCCCC(=O)[N-]S(=O)(=O)c1ccc(/N=N/N(C)C)cc1
",3.0261,0.564861866077,3.4760938228613183
"Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1
",0.6208199999999999,0.839015083038,2.5849556223261385
"Cc1cccc(-c2cnc(C3CC[NH2+]CC3)nc2)c1
",1.89282,0.894539399241,3.2881989435245167
"CCOC(=O)[C@H](C)OC(=O)c1cn(C)nc1-c1cccs1
",2.257,0.794119650819,2.795602924773277
"CCn1nc(C)c(NC(=O)N[C@H](C)c2cc3ccccc3o2)c1C
",4.14874,0.7271769057899999,2.7353186533249914
"Cc1cccc(C)c1C[NH+]1CCC[C@H](OCCO)C1
",0.85964,0.8398525058249999,4.35952965518764
"CCOC(=O)C1CCC([NH+]2CCC(NC(N)=O)CC2)CC1
",-0.1761,0.650000134953,3.7933468798845817
"Cc1sc(NN)nc1-c1ccc(O)c(O)c1
",1.81532,0.365604455379,2.4306334403832963
"CCCCC[C@@H](C)NC(=O)C(=O)Nc1ccc2c(c1)CCC2
",3.1988,0.61672059768,2.4969723338133107
"COc1ccc([C@@H]2C[C@H]2NC(=O)C(=O)Nc2cccnc2OC)cc1
",1.7096,0.814664441823,2.9153352703388613
"Cc1n[nH]c(SCCC(=O)N[C@@H](c2ccccc2)[C@@H]2C[C@@H]2C)n1
",3.10882,0.755576527818,3.638302601203084
"CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)c3c(c1)OCO3)n2CCOC
",2.1009,0.618944419244,2.7802098815662664
"O=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1
",1.4679,0.6419785780839999,4.096926774521757
"COc1ccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)cc1OC
",3.2289,0.337586875215,2.846888812751565
"O=C(/C=C/c1ccco1)NCC(=O)OCc1ccccc1Cl
",2.8058,0.6521964844179999,2.1633629176263174
"COc1cc(Cl)c(O)cc1NC(=O)[C@@]1(C)Oc2ccc(Cl)cc2NC1=O
",3.4359,0.6755882909090001,2.954944694727549
"CC(C)(CNC(=O)N1CCC[C@@H]1C[NH+]1CCC[C@@H]1CO)c1ccccc1F
",1.3169,0.707138239564,4.487102751450018
"O=C(NCCO)/C(=C\c1ccco1)NC(=O)c1ccccc1I
",1.7636,0.488847997285,2.4087726723821166
"CCOC(=O)Cc1nc2cc(F)ccc2n1CC
",2.3009,0.783256611391,2.0934148106073
"CCc1nnc2n1CCN(C(=O)C1CCC(n3cccc3)CC1)C2
",2.4157,0.869843651841,2.737623793001008
"C=C(C)C[NH+](CC)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
",1.1452,0.66161519153,3.961121964772313
"CCC(C)(C)NC(=O)c1ccc(NCc2ccccc2C#N)cc1Cl
",4.74218,0.751179289932,2.2327863532335
"CC1=CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)CC1
",1.9361,0.8150322408859999,2.82792743819026
"O=C(Cc1noc2ccccc12)Nc1cccc(Oc2cnccn2)c1
",3.5913,0.578985066381,2.2824658531000246
"CC[NH2+]C1CCN(c2ncnc3[nH]cnc23)CC1
",-0.095,0.818746951146,3.7828720297655
"C[C@H]1CC(C(=O)NCc2cn3ccsc3n2)C[C@@H](C)O1
",2.2156,0.946319957782,3.6457543258941234
"CC(C)C[C@@H](C)[NH2+][C@H](C)CC(C)C
",2.419,0.6559342431390001,4.373199249550736
"CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH+]1CCCC1)C2
",0.628,0.886343576414,4.3593782924917965
"CC[C@@H](NC(=O)N[C@H](C)CC[NH+](C)C)c1ccncc1
",0.755,0.7014398470819999,3.9558652250032784
"CC(=O)Nc1cccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)c1
",2.4156,0.47565615235,2.1487861206502803
"O=C(NCCn1cccc1)NC[C@H]1CN(Cc2ccccc2)CCO1
",1.6883,0.811480450873,2.723151188592883
"CCCn1c[nH+]cc1COc1ccc(C)nc1C[NH3+]
",0.73652,0.847986964097,4.109915610191183
"C[C@@H](NC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccc2c(c1)OCCO2
",4.5238,0.6403913379280001,2.6600382186849263
"O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccc2c(c1)OCO2
",2.1021,0.7583997459049999,2.163117828340603
"Cc1ccccc1-c1noc([C@H](C)[S@@](=O)c2ccc(F)c(F)c2)n1
",4.1920199999999985,0.6813274478300001,3.366862692844109
"COC(C)(C)CNC(=O)NC[C@H](O)c1ccc2ccccc2c1
",2.5974,0.764904739182,2.7169733727393464
"CC(C)[C@@H](NC(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1nc(C2CC2)no1
",3.358,0.666378709865,2.7909070652861647
"CC(C)(C)c1ccc(OCc2nnc(SCC(=O)[O-])o2)cc1
",1.7881,0.754683105403,2.619306711537325
"CCOc1ccc(NC(=O)NCCCc2nnc3n2CCCCC3)cc1Cl
",3.8109,0.6814339324869999,2.287932470713761
"Cc1cscc1C(=O)N1CCC[C@H]1CC(=O)c1cnn(C)c1
",2.66762,0.811560841366,3.2325514901408545
"O=C(NCCc1nc2ccccc2s1)c1ccccc1Cl
",3.9222,0.7658157390260001,1.8088514388432664
"C[NH+]1CCN(CC(=O)Nc2ccc(I)cc2)CC1
",0.06,0.769227346749,3.2590344305168024
"CCc1ccsc1CNC(=O)NC[C@@H](O)c1cccc(OC)c1
",2.8519,0.7237235799510001,2.8163192935973327
"CC(C)(Cc1ccccc1)[N+]([O-])=Cc1ccccc1
",3.6371,0.344204836706,2.2441643281399024
"C[NH+]1CCCN(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])CC1
",-1.3848,0.652017801791,4.722267493692009
"Nc1nc(Cl)cc(Sc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)n1
",3.9059,0.646445544164,3.0925689976299817
"CS(=O)(=O)[C@@H]1CCC[C@H]([NH+]2CCCNc3ccccc32)C1
",1.3744,0.876824106594,4.790390531501656
"O=C([O-])C[NH2+]Cc1cccs1
",-1.4386,0.638168668094,4.3732941328232835
"Cc1cc(N)c(C)c(S(=O)(=O)N2CCOC[C@@H]2C)c1
",1.29504,0.8402118649179999,2.9090886660275856
"C/C=C(/C)C(=O)O[C@@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O
",3.5669,0.38317012272,3.5648165096879154
"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1ccc(OC)c(OC)c1
",3.7446,0.80741587491,2.818723026395068
"C[C@H]1CN(C[C@@H](CS)c2ccccc2)[C@H](C)CO1
",2.8092,0.835113633969,3.4975971334414915
"O=Cc1c[nH]c2c1ccc1c2ccc2c(C=O)c[nH]c21
",3.4274,0.532208622819,2.871888209184542
"COC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)C2=O)cc1
",3.0073,0.791304893104,2.018490941595108
"Cc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc2c1C
",4.45374,0.370264868362,2.530866357780553
"C=CC[NH2+]CC(=O)N1CCC[C@@H]1C(=O)[O-]
",-2.5233,0.425951187182,4.688427184094758
"C[C@@H](NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1cc(F)ccc1N1CCC(O)CC1
",1.2126,0.615358685126,4.115729071116764
"CCCc1nnc([S-])n1CC(=O)Nc1ccc2oc(C(C)C)nc2c1
",3.0397,0.674113358425,2.9708712361766416
"CC(C)c1nn(-c2ccccc2)cc1C[NH+]1CCC[C@@](C)(CO)C1
",2.173,0.8861330363850001,4.2841430028326295
"O=C(N[C@H]1CC(=O)N(C2CC2)C1)N1CCC[C@H](N2CCCC2=O)C1
",0.5461,0.834916603885,3.2488925503439408
"COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@H]1c1ccc(OC)cc1
",1.5943200000000002,0.8419455931640001,3.1771611131239617
"Fc1cc(-c2noc(-c3cnc([C@H]4CCCO4)s3)n2)cc(F)c1F
",4.1289,0.6375132023619999,3.2890977478190764
"CCC(=O)[C@H](C)c1ccc(Cl)c(Cl)c1
",4.0760000000000005,0.7372167769560001,2.502890933118774
"COCCNC(=O)c1c(F)ccc(N)c1F
",0.9232,0.605795997431,2.1837939136309785
"[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12
",-2.8542,0.48278959904,5.391017311488796
"CC(C)[NH+](CCNC(=O)N1CCC[C@@H](CN2CCOCC2)C1)C(C)C
",0.4419,0.7114934867460001,3.70491518621688
"NC(=O)c1ccc(/C=C/C(=O)NCCC(=O)NC2CCCC2)cc1
",1.3638,0.665485828353,2.041950903537529
"O=C(CN1CCOC[C@H]1C1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1
",2.095,0.790143512006,2.6960211757676347
"C[C@@H]1CN(C(=O)c2cc(F)ccc2Br)CC[C@H]1[NH3+]
",1.6807,0.848711556304,3.5810536468125456
"COc1ccc(CNc2nc3nc(CN4CCOCC4)cc([O-])n3n2)cc1OC
",0.6594,0.623588977411,2.8367671193234223
"Cc1ccc(C)c(Cn2nc(Cl)c3ccccc3c2=O)c1
",3.71504,0.702261189398,2.03759355524312
"O=C(CCCC[C@H]1CCSS1)N[C@@H]1CCS(=O)(=O)C1
",2.0038,0.601269758521,3.5365937577517412
"CC(C)[C@@H](CO)Nc1ccc2scnc2c1N
",2.3073,0.730319569761,3.1648783270643337
"O=C(Nc1ccccc1OCC1CC1)c1ccc(-c2ccccc2)[nH]c1=O
",4.083,0.6697857736739999,2.0321673819563646
"C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
",1.5922,0.721410757901,2.8399955385667006
"O=C(CCC[NH+]1CCc2ccccc2[C@](O)(c2ccccc2)C1)c1ccc(F)cc1
",3.1657,0.611246353311,3.81494325014844
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1(c2ccc(Br)cc2)CCOCC1
",4.013,0.701009649376,2.9328825223551154
"CSCC[C@H](NC(=O)[C@H]1CC[NH2+][C@H]1C)C(=O)[O-]
",-2.0540000000000003,0.610897050021,5.037649312308036
"C[C@@H]1Cc2cc(C(=O)N3CCn4c(nnc4C4CC[NH+](C)CC4)C3)ccc2O1
",0.6496,0.8434596178139999,3.944298649770056
"COC(=O)N1CC[C@@H](NC(=O)C2(c3ccc(F)cc3F)CCOCC2)C1
",1.9699,0.890672482892,3.0197624866211634
"CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(\C)Nc1ccc(Cn2cnnc2)cc1
",3.3432,0.36635183365,2.7197956616443553
"C[C@@H](CCC[NH3+])Nc1ccc2ccccc2n1
",2.0573,0.8294582397210001,3.1462490876107774
"CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
",2.8781,0.780682672737,3.140326005290988
"C/C=C/c1ccc(OCC(=O)N[C@@H]2CC[C@H](SC)C2)c(OC)c1
",3.5074,0.809465210567,3.1700700309880405
"Cc1ccc(C[C@@H](C)n2c(CCl)nc3c(C)nn(C)c32)s1
",3.99064,0.656896965966,3.4778626064708917
"CC(C)[C@@H](CNC(=O)c1ccc([O-])nn1)[NH+]1CCc2ccccc2C1
",-0.0542,0.823105217552,4.577819560696391
"CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)ccc2OC)C1=O
",2.6917,0.5636436862349999,2.7157452573222454
"CN(C1CCCCC1)S(=O)(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C
",3.7616,0.650586495897,2.862583191699157
"Cc1c(Cl)cccc1NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
",4.0415199999999984,0.828365123336,2.13713377700728
"COCCN(Cc1ccc(F)cc1)Cc1ccc(F)cc1Cl
",4.2668,0.722952175271,1.9347278236879968
"O=C(c1nc(-c2cnccn2)no1)N1CCN(c2ncccn2)CC1
",0.279,0.6794778260600001,2.521941880667286
"COC(=O)C1=C(C(C)=O)[C@@H](c2cccc(Cl)c2)C(C#N)=C(N)O1
",2.16378,0.853621609507,3.139645573421729
"NC(=O)c1c(N)[n+]([O-])c2cc(N3CCCCC3)c(F)cc2[n+]1[O-]
",-0.0829,0.6085461752619999,3.386161750995812
"Cc1sc2nc(Sc3ncc(C(N)=O)cc3Cl)n(C)c(=O)c2c1C
",2.91034,0.6992477478970001,2.646628543634989
"CC(=O)NCC[C@H]1CCCN(c2cc(C)ncn2)C1
",1.52762,0.902104625682,2.767393040084901
"Cc1ccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
",1.42372,0.5276096855899999,3.782085077898767
"O=C(Cn1nnc2ccccc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
",3.4678,0.64946885269,2.282421494062607
"OC[C@H](Nc1cccc(Br)c1)c1cccc(C2CC2)c1
",4.472,0.8098117288510001,2.54394518210027
"CC(C)(C)n1nc(C2CC2)cc1C(=O)N1CCC[C@@H](n2cccn2)C1
",3.1893,0.848734301575,3.237200021381716
"CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCCC[C@@H]43)C2=O)cc1
",4.1874,0.6753104130859999,3.7458636890082726
"CC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)ccc2C)c1C
",4.42598,0.627727178604,2.293852692258465
"COCCn1ccc2ccc(NC(=O)CCNC(N)=O)cc21
",1.2846,0.726645612676,2.1860690147549957
"Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)ccc1Cl
",4.98832,0.549295865992,2.0669195682316275
"CC(C)[C@H]([NH2+]CCCC(=O)N(C)C)c1cccnc1
",1.2105,0.7617677543260001,3.788661777757485
"CN(Cc1cc(Br)ccc1F)C(=O)C[C@@H](O)c1ccccc1
",3.6703,0.853712412365,2.5253896059119167
"CCN(Cc1ccccn1)C(=O)c1ccc(Oc2ccncc2)c(Cl)c1
",4.5846,0.611064403328,2.1573882586944304
"O=C(NC[C@H](O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1
",4.0561,0.7506809329109999,2.4992822845718674
"O=C1C(=Cc2cccs2)C(=O)c2ccccc21
",3.2107,0.5576804562259999,2.130117445262849
"CC[C@H](NC(=O)CNC(=O)c1ccoc1C)c1ccc(C)cc1
",2.89374,0.853962537503,2.4934099112008847
"COc1ccc(NC(=O)c2ccc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCOCC3)cc2)cc1
",5.6532,0.449943311745,2.31845575199724
"CN(C[C@H]1CC[NH+](C)C1)C(=O)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
",1.3019,0.8071742778759999,4.355124404691152
"CCOC(=O)N[C@H](C)C(=O)[O-]
",-1.1291,0.596344010779,3.1987418687550497
"O=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(I)cc1
",3.7401,0.326625104065,2.346153159253566
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccccc3)CC2)cc1
",2.3665,0.802579263605,1.9442176712449424
"O=C(NC1Cc2ccccc2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
",3.0549,0.756875974789,2.2217374489937534
"C[C@H](OCC1CC1)C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1
",2.4952,0.7516114888590001,2.5236333919838523
"COc1ccccc1COC(=O)c1nc(-c2ccco2)sc1C
",4.07712,0.635711299615,2.2573838289178902
"Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)ccc1-c1ccc(Cl)cc1
",3.9818,0.481652634476,2.491602293198968
"[NH3+][C@H](Cc1cccc(F)c1)[C@@H]1CCc2cccnc21
",2.1037,0.902096088376,3.567801729779715
"Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)cn1
",2.0115,0.8697695927200001,2.9609358121971763
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CCCCO1
",0.4651,0.7686489730089999,4.7897401297924205
"CCOC(=O)c1ccsc1NC(=O)C[NH+](C)[C@@H]1CCCc2ccccc21
",2.4556,0.764589053193,3.8616462371628177
"COc1cc(/C=C/C(=O)N2CCCC[C@H]2C)cc2c1OCCO2
",2.8806,0.7980851221619999,2.8348141725645206
"Cn1cccc1CN1CCC[C@@H]([NH+](C)C)C1
",0.134,0.787115150582,4.030448469344615
"Cc1c(-c2ccccc2)[nH]c2c(CNC(=O)C3(C#N)CC3)cc(Cl)cc12
",4.7167,0.6727650250630001,2.6097799636470107
"O=C1[C@@H]2CCCCN2C(=O)CCN1CCC(F)(F)F
",1.5522,0.775792050002,2.9711555647397336
"CC(=O)[C@@H](C)S[C@H](C)C(=O)Nc1cc(C)cc(C)c1
",3.34114,0.8823063732269999,2.9347208346748204
"Cc1ccccc1C(=O)NCCC(=O)NC(c1ccccc1)c1ccccc1
",4.02072,0.634509960113,1.7890109634660811
"NC(=O)[C@H]1c2ccccc2CCN1CC(=O)Nc1nncs1
",0.5613,0.874424914815,2.959092362172049
"Cn1ncc([N+](=O)[O-])c1C(=O)N1CCc2cc(F)ccc2C1
",1.6659,0.629137828839,2.438766484551195
"C[C@H](NC(=O)N1CCN(c2ccc(F)cn2)CC1)c1ccccc1Cl
",3.4669,0.889468057343,2.525966224755805
"COc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)cc1
",1.22824,0.754142218835,2.289548762658216
"COc1cc(C=O)ccc1OCc1ccc(SC(F)F)cc1
",4.4014,0.534623659822,2.08008787331579
"Cc1ccc(CCC(=O)Nc2ccccc2-n2cnnn2)c(C)c1
",2.8504400000000003,0.778367345584,2.0956843090067405
"CCc1nn(C)cc1NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C
",2.3756,0.855157569744,2.621224686098188
"Cc1ccc(C)c(N2CCN(S(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)CC2)c1
",3.15064,0.762900062084,3.9889361341560745
"Cc1csc(C(=O)NNC(=O)Cc2ccccc2)c1
",2.06022,0.8454829397660001,1.97951304608862
"CCNc1ccc([N+](=O)[O-])c(-c2ccc(OCC)cc2)n1
",3.4873,0.635307969973,2.125511938554725
"OCC1(C[NH2+][C@H]2CCc3cc4c(cc32)OCCO4)CC1
",0.7809999999999999,0.8684164916760001,4.004972447212653
"CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])s1
",4.875380000000002,0.49788349775,3.5286770149068087
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H]1CCC(=O)N1
",1.4702,0.4734729529240001,3.0874836821327705
"Brc1ccc(-n2ccnc2SCc2nnnn2-c2ccccc2)cc1
",3.9028,0.449376387451,2.279819427444833
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1cnn(C)c1
",2.81992,0.802599085104,2.1882509006110737
"CN(C)c1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
",3.5192,0.6406461333569999,2.4180916207920284
"CCCCCCNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O
",2.8197,0.543081791474,3.565401157522322
"CC1(C)[C@@H](NC(=O)N2CCCC[C@@H]2c2[nH]cc[nH+]2)[C@H]2CCO[C@@H]21
",1.8789,0.878995696721,4.949693345411118
"CCCCOC(=O)[C@H](C)NC(=O)[C@H]1CC=CCC1
",2.1907,0.449644153491,2.9899356248345232
"Cc1cc(NC(=O)N[C@@H](C)[C@H](O)c2ccc(F)cc2)no1
",2.36572,0.8078923742290001,2.9328802118477237
"Cc1cc([C@@H](O)[C@H](C)c2ccncc2)sc1Br
",4.05112,0.893444503831,3.5541140147257204
"Cc1cc(F)ccc1S(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
",3.16032,0.88489246394,2.4128800690210905
"C[C@@H](O)[C@@H](C)Oc1ccc(C[NH3+])cc1[N+](=O)[O-]
",0.4848,0.5899435066709999,3.7823975499139353
"NC(=O)CNC(=O)[C@H]1Cc2ccccc2O1
",-0.4084,0.7534550930089999,2.507666930883074
"CCNc1nnc(S(=O)(=O)Cc2ncc(C)o2)s1
",1.24022,0.8938162570139999,3.0157209644534535
"C[C@H](O)CC(C)(C)CNC(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.7644,0.622482079573,4.5822173960265165
"O=C(COc1ccccc1)N1CCC[C@@H]1c1nc(C2CC2)no1
",2.6895,0.8450339667229999,2.641307597050483
"C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1
",-0.8712,0.79288111147,3.5482591031761856
"CN(Cc1ccccc1Br)C(=O)N1CCCCCC1
",3.8769,0.783265182832,1.9922079178834924
"COc1ccc(F)c(NC(=O)c2c(F)ccc(N)c2F)c1
",2.947,0.8479942606090001,2.0799205435090915
"Cc1cc(Br)ccc1NC(=O)CNC(=O)C1(c2ccccc2)CC1
",3.54402,0.805204712244,2.009405938318377
"COC(=O)CCNc1cccc(C(=O)OC)c1
",1.4482,0.792970878152,1.748086549107331
"C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+](C)Cc1ccc(OC(F)(F)F)cc1
",1.9737,0.7997636577439999,3.8257228126715286
"C[C@H]1CCCC[C@@H]1NC(=O)C[NH+](C)Cc1ccc(F)c(F)c1
",1.6744,0.859070239261,4.03065333256898
"CCCNC(=O)C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
",-0.5834,0.640456864171,3.6075123681757684
"CC(=O)C1=C(C)C(C(=O)N[C@H](Cc2ncc[nH]2)c2ccccc2)=N[C@@H]1C
",2.5583,0.837474195205,3.653458497579189
"O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2c(-c3ccccc3)cnc3ncnn23)CC1
",3.4554,0.391556565622,2.453495400115324
"O=C(C[NH+]1CCC[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",1.1401,0.771460433909,3.984987029538997
"CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(Cl)c(C)c1
",5.15062,0.5412497278230001,2.7307427839141702
"c1ccc2sc(NCc3cc[nH]n3)nc2c1
",2.6315,0.724520769774,2.690714821502178
"COC(=O)[C@@]1(N)CC[C@@H](Oc2cc(OC)cc(OC)c2)C1
",1.5056,0.8373033221799999,3.2577587264365824
"COCCCNc1cc(C(C)C)nc2cc(C)nn12
",2.6095200000000003,0.8106643125149999,2.5501551844534003
"CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccc(C)cc5c4s3)CC2)cc1
",4.21622,0.460402846671,2.3933260703756503
"Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C(N)=O)c3ccccc3)cccc2c1=O
",4.15182,0.476449656525,2.7332742570392394
"C[C@H]([NH2+][C@@H]1CCCC[C@@H]1n1cccn1)c1cccnc1
",2.0864,0.929173608123,4.294049447008511
"COC[C@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccc(F)c(F)c1
",3.8117,0.627583191925,2.7123153713657207
"COc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1S(=O)(=O)N1CCOCC1
",0.1884,0.6777411415189999,2.7910202316158963
"CC[NH+](CC)C(C)(C)[C@@H]([NH3+])C1CCCCC1
",0.8805,0.7109507682699999,4.638603961294524
"CCOc1ccc(-n2nnc3c(N4CCN(S(C)(=O)=O)CC4)ncnc32)cc1
",0.6908,0.6233398073740001,2.4031138908165097
"COc1ccccc1-c1nc(S(C)(=O)=O)nn1Cc1ccccn1
",1.8005,0.706252773949,2.49289569991762
"CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc(C(C)C)n[nH]4)C3)cc2N1
",4.0569,0.747648988512,4.4186861059948885
"Cc1ccccc1[C@@H]1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)o2)C1
",4.01822,0.650669305037,2.961627474821645
"CCN(CC)C(=O)CCC(=O)Nc1cccc(-n2nc(C)cc2C)c1
",3.0762400000000003,0.8305608144359999,2.1300840120963738
"CC1(C)C[C@@H]1n1c(=S)[nH]c2cnccc21
",3.06489,0.7389475547840001,3.3574943510741186
"Cc1cc(NC(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)ccc1S(N)(=O)=O
",3.01072,0.791613661726,3.180721616014728
"Cc1ncoc1C(=O)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1
",4.48682,0.7662599150689999,2.971196627822429
"COc1ccccc1CNC(=O)c1cc(=O)c2ccccc2o1
",2.7316,0.800314442467,1.869490122624184
"Nc1cc(C(F)(F)F)n(-c2ccccc2F)n1
",2.6124,0.782311474035,2.42356290291079
"CCN(CCO)c1ncnc(Nc2ccc(C)cc2C)c1N
",2.2378400000000003,0.7600872597949999,2.3739823735801995
"CCSc1nc(CC(=O)N[C@@H](C(=O)[O-])C2=C(C)N=N[C@@H]2C)cs1
",1.1606,0.7496479090479999,4.267949422365894
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)Nc3nc4ccccc4s3)C2)nc1
",3.88232,0.681589349602,2.656076427547834
"CCOC(=O)c1ccc2c(c1)n(CN1CCC(OC)CC1)c(=O)n2CC
",2.0679,0.740397898311,2.414681965754493
"CN(C)C[C@H]1C[C@@H](O)CN1[C@@H]1CC[C@H]([NH3+])C1
",-0.8538,0.69258670389,4.678445754079323
"Cc1cc(C)nc(Nc2cc(C)nc(C3CN(C(=O)c4ccccc4)C3)n2)n1
",3.17506,0.7442537062279999,2.4247370480706483
"O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
",4.0396,0.400352679935,1.9727397808082792
"COc1cccc(-c2nsc(NC(=O)C3CCN(C(C)=O)CC3)n2)c1
",2.4107,0.9051766084,2.2195268591452244
"CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)Cc1ccccc1O)C2
",3.2657,0.8813470886429999,3.967263807267343
"CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2sc3nc(CC)nn3c2O)CC1
",3.0614,0.6581634868999999,3.030641719042164
"CC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccccc1F
",4.53282,0.7462397973010001,3.4626630789393005
"Cc1nn(C)c2ncc(C(=O)NC3CCC(C(=O)OC(C)(C)C)CC3)cc12
",2.90702,0.830384317583,2.4294421780542383
"FC(F)(F)[C@H]1CCC[C@@H]([NH2+]Cc2cccc(Br)c2)C1
",3.6336,0.844878366378,4.126647603905589
"CN1C(=O)c2ccc(C(=O)N3CCC[C@@H](c4ncc[nH]4)C3)cc2C1=O
",1.6553,0.850863875701,2.905848131581374
"Cc1ccc(C[NH+]2CCC(NC(=O)c3ccsc3)CC2)cc1[N+](=O)[O-]
",1.94202,0.635533768633,3.474787964237314
"CCc1noc(CN(C)C(=O)N[C@@H](c2ccccc2)c2ccco2)n1
",3.156,0.7346011435959999,2.8859100763267715
"COc1ccc(O/C=C(\O)C(=O)[O-])cc1[C@H]([NH3+])CO
",-1.5014,0.450975871289,4.208107670552472
"COc1ccc(CC[C@H](C)[NH2+][C@H](C)c2cnc(C)s2)cc1
",3.10582,0.8425849516189999,3.785188304281297
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)N1CCCCC1
",3.1842200000000003,0.815534187175,2.4970281532498486
"CC(C)n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1N(C)C
",3.4183,0.7405704950059999,2.304029882863944
"C[C@@H](NC(N)=O)C(=O)N1CCN(c2ncccc2F)CC1
",-0.0739,0.840748950694,2.6401774605822967
"C=CCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1
",2.3038,0.85307270619,2.5909105367818075
"CC[NH+](CCN1C(=O)c2ccccc2C1=O)CC(=O)NC(C)C
",-0.28800000000000003,0.702595699322,3.5890714153217638
"[NH3+]C[C@@H]1Cc2cccc(-c3ccc4ncsc4c3)c2O1
",2.5087,0.784343879514,3.4537575886054506
"CCCCn1nc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c2ccccc2c1=O
",3.7341,0.593738190157,2.8823924509143293
"O=S(=O)(C[C@@H]1CCC[NH2+]C1)c1cc(Cl)ncn1
",-0.1229,0.805391754163,4.528899460452223
"C[C@@H]([C@@H](C)O)[NH+](C)C[C@@H](C)C(=O)[O-]
",-2.3436,0.539307893818,5.741996294474082
"CCCC(=O)Nc1cccc(NC(=O)C[NH+]2CCCCC2)c1
",1.4325,0.7520030270620001,3.168633247296647
"CC(C)([NH3+])c1cn(-c2ccccc2)nn1
",0.7443,0.795659005809,2.8322155363863337
"CCN1C(=O)N=C(N)[C@@H]1c1cc(OC)c(OC)cc1Br
",2.3201,0.912291256928,3.240357327849257
"CCc1ccc(CCNC(=O)c2cnc3sc(C)cn3c2=O)cc1
",2.59932,0.773633581459,2.299701129781875
"COC(=O)c1cc(-c2cccs2)nc2c1c(=O)[nH]c(=S)n2-c1ccccc1OC
",3.96699,0.379783149166,2.4774337770559343
"O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1
",3.1022,0.717422517698,2.3072478553291447
"O=C(c1ccncc1)[C@H]1CCOC2(CCCCC2)C1
",3.3938,0.749043598441,3.4306723930555427
"CN(C(=O)c1ccc(-c2cnco2)cc1)c1cccc2ncccc12
",4.1664,0.543945981113,2.2769568210027757
"Cc1cc(F)cc(N[C@@](C)(C(=O)[O-])c2ccc(O)cc2)c1
",1.91692,0.90658959809,3.136170982849504
"CCC(C)(C)n1c(=S)[nH]c2ccc(C)cc21
",4.15241,0.744145465686,2.7372665433268644
"CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
",4.8896,0.519359217422,1.9505388679030256
"Cc1cccc(N2C(=O)N=C([O-])/C(=C/c3cc(Br)c(Br)o3)C2=O)c1C
",3.73044,0.612701221729,3.2870387927377287
"O=C(OCc1nncn1C1CC1)c1ccc(Br)c(F)c1
",2.8716,0.797259684735,2.4581710151716583
"CCC(=O)N1CCN(Cc2cc3cc(C)c(C)cc3o2)CC1
",3.10384,0.862662168667,2.2139935805118203
"Cc1nn(CCC(=O)N2N=CC[C@@]2(O)C(F)(F)F)c(C)c1[N+](=O)[O-]
",1.26724,0.656891264252,3.585997413370915
"Cc1nc(CC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2C(=O)[O-])cs1
",-1.16038,0.813599791193,4.591250733072519
"COc1cc(OC)nc(Oc2ccccc2C(=O)NCC(=O)[O-])n1
",-0.2342,0.76191361671,2.6688548476180323
"N#CCCN(CCC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
",3.09946,0.800294918381,3.1755796993269314
"CN(C(=O)[O-])c1ccc2c(c1)CCN2
",0.4341,0.714931813328,3.003024964390363
"O=C1C[C@@H](C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c2ccccc2N1
",2.4411,0.7005138655580001,4.191164601364761
"C[C@@H](NC(N)=O)C(=O)Nc1ccccc1OCc1cscn1
",1.7174,0.758890300996,2.628993177485768
"C[C@H]1C[C@@H]1c1ccc(CN(C)[C@H](C(N)=O)c2cccc(F)c2)o1
",3.2005,0.8767596966060001,3.3492799807466165
"COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O
",3.6629,0.500447764022,2.429033922848081
"O=C(CN1C(=O)CNC1=O)N[C@H](c1ccc(F)cc1)c1cccs1
",1.6446,0.8142262507279999,2.764995829660508
"COc1ccc2[nH]cc(C(=O)NCCCOc3cccc(Cl)c3)c2n1
",3.4238,0.6205974190820001,2.2091435438689513
"C[C@](O)(C#C[C@](O)(c1ccccc1)C(F)(F)F)c1ccc(F)cc1
",3.4867,0.635671943,3.333273831234994
"Cc1cnc(C(C)(C)NC(=O)NCc2ccc(Cn3ccnc3)cc2)s1
",3.43082,0.6846842733840001,2.666783543517715
"COc1ccc(N2CCN([C@H](c3ccccc3)c3nnnn3C[C@H]3CCCO3)CC2)cc1
",2.7723,0.563109688364,3.02610760925474
"Cc1ccccc1CNC(=O)CSCc1cccc(C(=O)N(C)C)c1
",3.24642,0.815149557948,1.9856580493634544
"CS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](c3ccncc3)C2)cc1
",0.0908,0.7719993035420001,3.274968534460116
"CCC(CC)(NC(=O)NCCc1nccs1)C(=O)[O-]
",0.2935,0.769951834682,3.1749826713351688
"Cc1cc(C)c(C(=O)N[C@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)[nH]1
",3.44414,0.856390164878,2.96223256038302
"Cc1ccnc(-[n+]2c(SCc3ccc(Br)cc3F)[nH]c3ccccc3c2=O)c1
",4.70212,0.262490586683,2.820526967739585
"O=C1CC[C@H](C(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)N1
",0.3176,0.8858477007209999,2.6231338387102805
"COCCCN(C(=O)c1ccc(Cl)o1)[C@H]1CCS(=O)(=O)C1
",1.5988,0.744399205345,3.072079582598212
"O[C@@H]1COCO[C@@H]1[C@H]1OCOC[C@H]1O
",-1.546,0.573093855878,4.338965976311242
"CC(C)C[C@@H](C[NH+](C)C)NC(=O)[C@@H](C)NC(N)=O
",-1.2814,0.484276072731,4.118163584700746
"Cc1nc(CN2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)cs1
",1.94666,0.772985015324,3.185561016563049
"Cc1cccc2sc([N-]S(=O)(=O)c3ccc4c(c3)CCO4)nc12
",3.93372,0.6965672825120001,3.2143502624843214
"C[C@@H](CCO)CNC(=O)NCC[C@@H]1CCC[C@H](C)C1
",2.5205,0.664486814462,3.2655984815896506
"N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)NCc1ccccc1
",3.677680000000001,0.3489495821,2.1282531025056315
"[NH3+][C@@H](c1ccc(Cl)cn1)[C@H]1CCOC1
",1.0545,0.809629246504,3.9768942460732086
"N#C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CCO1
",1.72188,0.6079196629770001,3.103538306870237
"Cc1ccc2nc(C)cc(C(=O)OCCO)c2c1
",2.00074,0.844432368027,1.9752295798380681
"CC(C)C/C(=N\O)c1ccc2c(c1)CCCC2
",3.7898,0.46450705045,2.324051197225172
"CCC1CCC([C@H]2CCc3ccccc3[C@H]2O)CC1
",4.4988,0.791737200132,2.974370680828665
"O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccccc2F)N1
",0.2682,0.7651681882699999,3.0299396509343186
"C[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccccc1
",3.8145,0.712688523678,2.4881666266172817
"C[C@H](CNC(=O)NNc1cccc(F)c1F)c1ccsc1
",3.4561,0.7249775967290001,2.95586507466313
"Cc1ccccc1[C@H](C)[C@H](C)Br
",3.88192,0.650474654806,2.836669548711985
"O=S1(=O)CCC[C@H]([NH2+][C@H](c2ccc(F)cc2)C2CCCC2)C1
",2.1976,0.924738419393,4.0475022373480485
"CC(C)c1noc([C@H](C)[NH+]2CCCN(Cc3cnn(C)c3)CC2)n1
",0.7783,0.890369456895,4.410047301475162
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2ccno2)C3)cc1C
",3.42384,0.54041440952,2.9220263480814666
"N#CCCN(Cc1ccc(N2CCCC2)[nH+]c1)CC1CC1
",2.22658,0.773413645855,3.4580736330425097
"O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cnccn1
",0.7417,0.499768269748,2.53981304608862
"C[NH+]1CCN(c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)nc2)CC1
",0.775,0.7288182700370001,3.1900111689386126
"CN(C)c1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)ccn1
",1.5309,0.844839404561,2.19913156846574
"COc1ccc(C[NH+]2CCC(NC(=O)N(C)C3CCOCC3)CC2)cc1F
",1.202,0.8171374005550001,3.5116794083914686
"Cc1nc(NCCS(=O)(=O)c2ccccn2)cc([C@H]2CCC[NH2+]C2)n1
",0.50662,0.791805209623,3.9901869994036936
"OCCCOC1CC[NH+](Cc2cccc3cn[nH]c23)CC1
",0.5092,0.6929830417030001,3.802873397107107
"CCOC(=O)C1(C)CCN(C(=O)N[C@@H]2C[C@H](OCC)C2(C)C)CC1
",2.5648,0.7794902059909999,3.5193086241344016
"COC(=O)C(C)(C)NC(=O)c1ccc(-c2nc3ccccc3s2)o1
",3.2377,0.7232843254970001,2.3861060531289398
"CCc1ccc(-c2nc(-c3cccc(C(=O)[O-])c3)no2)o1
",1.9225,0.730224180193,2.6785220819706304
"CC[C@H]1COCCN1C(=O)NC[C@H](C)Oc1ccccc1Cl
",2.9277,0.896803048726,3.054328221041774
"c1cncc(C[C@@H]2CCC[NH2+]2)c1
",0.3499,0.684562320424,4.265517709250273
"C[C@@H]1CN(C)CCN1C(=O)c1cccn1Cc1cccnc1
",1.7075,0.872838197763,2.821342911622597
"COc1ccc(OC)c(N2Cc3ccccc3C2=[NH2+])c1
",1.2297,0.922307215686,2.553323892557429
"O=C(Nc1cn[nH]c1)C(=O)Nc1ccc(OC(F)F)c(F)c1
",1.7274,0.75459631192,2.397632058321687
"CC(=O)N[C@@H]1CCC[NH+](CC(=O)N2CCCCCCC2)C1
",-0.0375,0.7905730569130001,4.073604588505549
"CCCNC(=O)c1cccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@@H]3C2)c1
",2.1895,0.6438009078670001,3.1485393764559597
"CS[C@@H]1CC[C@H](Nc2ccc([N+](=O)[O-])cc2F)C1
",3.4299,0.65850876783,3.2409885479114475
"COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2Cc2ccc(Cl)cc2)ccc1O
",3.5054,0.7165667008519999,4.35330658912792
"O=C(c1ccccc1Cl)N1CCO[C@H](COc2ccc(F)cc2F)C1
",3.5382,0.809880445089,2.50471530384573
"Cc1cccc(C[NH+]2CCC[C@]3(CCN(Cc4nc5ccccc5n4C)C3)C2)c1
",2.95272,0.735384142477,4.429092987663283
"O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CCC(c2nnc3n2CC[NH2+]C3)CC1
",-0.1478,0.806327894128,3.837722623086712
"Cc1ccnc(Oc2ccc(-c3ccccc3)nc2)c1[N+](=O)[O-]
",4.15252,0.5134878227040001,2.1797111016451627
"Cc1nc([C@H]2CC(=O)N(c3cccc(O)c3)C2)n(-c2ccccc2C)n1
",3.11024,0.7792641515809999,2.8505055333559923
"Cc1c(C(=O)N2CCO[C@@]3(C[NH2+]CCOC3)C2)n(C)c2c(C)cccc12
",0.5999399999999999,0.8274226187639999,4.527626899493646
"O=C(NC[C@@H]1CC=CCC1)C(=O)Nc1cccc(Cl)c1Oc1cccnc1
",3.9383,0.582698815887,2.970852109680457
"O=C(CCc1ccc2c(c1)OCCCO2)N1CCOc2ccc(F)cc21
",3.3452,0.829673191815,2.3261902182086
"O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1Cl
",5.1105,0.665676267817,1.9883987202328917
"Cc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)CN3CCCC3=O)o2)c1
",1.71074,0.7569878026890001,2.4717885124453094
"COC(=O)Nc1cccc(NC(=O)N[C@@H]2CCCC2(C)C)c1
",3.5651,0.7791247738539999,2.7273164659371356
"N#Cc1csc(C(=O)OCc2csc(Br)c2)c1
",3.800780000000001,0.7809386325959999,2.7413281203020947
"C[C@@H]1C[C@@H](CC(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)CC(C)(C)C1
",3.3109,0.836542291075,3.8481304985805314
"COC(=O)CCCN(C)c1ccc([N+](=O)[O-])c(N)n1
",0.9614,0.470975643194,2.4963475860584534
"C[C@H]1C[C@H](C)CN(C(=O)CCNS(C)(=O)=O)C1
",0.4302,0.815681880415,2.9470560114523963
"C[C@H]([NH2+]Cc1ccc(Cl)o1)C(=O)NC(C)(C)C
",1.2996,0.8661210686599999,4.055895806606069
"CC[C@H](C)c1ccccc1NC(=O)Cc1ccc2c(c1)OCCO2
",4.1525,0.8633596204790001,2.436064303003024
"C[C@H](NC(=O)c1ccccc1)C(=O)[O-]
",-0.4452,0.7320581135940001,2.5432229278665566
"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNc1cccc(Cl)c1
",4.24442,0.6559742500110001,2.120768098107666
"C[C@H]1CCN(C(=O)Nc2cccc(Oc3ccccn3)c2)[C@H](C)C1
",4.5262,0.8624962396960001,2.884097685106875
"CN(Cc1noc2c1CCCC2)C(=O)CC[C@@H]1CCC[NH+]2CCCC[C@H]12
",2.1394,0.8783927635359999,4.7817283438529845
"Clc1ccc(CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)cc1Cl
",3.8928,0.628592462476,2.870605663721353
"CC(C)C[C@@H](C(=O)Nc1ccc(OC(C)C)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
",4.4316,0.488462284456,3.452584677391168
"Cc1nc(-c2ccccn2)sc1C(=O)NCc1nnc2n1CCCCC2
",2.76142,0.76096803177,2.4809173437146725
"CCc1ccc([C@H](O)CC[NH+](CC)CC)cc1
",1.5972,0.744801766216,3.7312832370479674
"CC[C@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C)C1=O
",3.35232,0.8641496747700002,2.4724426072068013
"Cc1nc(C)c(CNC(=O)C2CC[NH+](C(C)C)CC2)s1
",1.07944,0.884908942161,3.6848464247620663
"CC(=O)c1ccc(/N=C2\SCCCN2C(=O)/C=C/c2cccs2)cc1
",4.6171,0.557101486672,2.697372390022796
"O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccco1
",1.7326,0.6361314086150001,2.0011613127398618
"CCC[NH+](C)C[C@@H]1CCN(C(=O)Nc2ccc(SC)cc2)C1
",2.187,0.790286030763,3.8695741267489705
"C[C@H](Nc1ccc(S(N)(=O)=O)cc1)C1CC[NH+](C)CC1
",0.0591,0.755802412886,3.8537078173597474
"COc1cc2c(cc1OC)CN(CN1C(=O)N[C@]3(CCCC[C@@H]3C)C1=O)CC2
",2.5201,0.802990037739,3.6589577667128483
"Cc1cccc(S(=O)(=O)N[C@H]2CCc3cc(N)ccc32)c1
",2.5430200000000003,0.854297672843,2.571634305432364
"O=C1NC2(CCCCCC2)C(=O)N1CN(Cc1nnc(-c2ccccc2Br)o1)C1CC1
",4.0658,0.594321612136,3.1895222455675647
"CCCC[C@@H]1CCC[C@@H]1NS(=O)(=O)c1cc(C(N)=O)n(C)c1
",1.7612,0.8046338902779999,3.255844325260135
"C[C@H]1C[NH+](Cc2ccc(F)cc2C[NH3+])C[C@@H]1C
",0.2383,0.774366411907,5.190016469717535
"Cc1cc(-c2cc3nc(C)c(C)c(NCCN4CCCC4=O)n3n2)no1
",2.34386,0.7573059280840001,2.8858128574470285
"COc1ccc(-c2n[nH]cc2C(=O)N[C@@H]2CC[C@H](SC)C2)cc1
",3.0992,0.872240606699,3.4504062655227368
"CCC[NH+](C)C[C@H]1CCN(c2ncccc2C(=O)N2CCc3ccccc32)C1
",2.0355,0.839046558979,3.8442950939326224
"Cc1cc(Oc2c(C)oc3cc(O)ccc3c2=O)cc(C)c1Cl
",4.86956,0.6962959444410001,2.3725243883584497
"CCN1CCO[C@@H](C(=O)N(C)CC(=O)Nc2ccc(C)cn2)C1
",0.50762,0.872543745591,2.859140920816269
"COC(=O)c1cc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)cc(C(=O)OC)c1
",3.4041,0.6749853013220001,2.08735932234408
"O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1O
",3.3345,0.850064600507,3.4092206181383915
"CC[C@@H](NC(=O)c1ncoc1-c1ccco1)c1ccc(OC)cc1
",3.8243,0.7216830476989999,2.7953017611970026
"CC(=O)NCCC[NH2+]Cc1cccc(C#N)c1
",0.14787999999999998,0.703112769081,3.2634838895328633
"CCc1ccc([C@@H](C)NC(=O)N(CCOC)[C@H]2CCS(=O)(=O)C2)cc1
",2.1551,0.802867082044,3.0452719701363087
"CC(C)(C)C(=O)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1
",1.1529,0.8547430328460001,3.8899121540435613
"C[NH+](CC(=O)N1CCCC1)C[C@H]1CCCCO1
",-0.3074,0.758415275105,4.0412156346863055
"Cc1nc2c(Cl)nc(Cl)nc2s1
",2.70152,0.503393157553,2.8552268760931514
"O=C(NCCO)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1
",3.1734,0.577375458991,2.782494813854328
"CCS(=O)(=O)C[C@@H](C)[NH2+][C@H](C)c1ccc(Cl)cc1Cl
",2.441,0.873060036859,4.012366988520974
"C[C@@H](NC(=O)N[C@@H]1CCCC1(C)C)c1ccc(-n2cncn2)cc1
",3.2062,0.8919096854909999,3.240560423647107
"O=c1[nH]c2ccccc2cc1C[NH2+]CCc1cccs1
",1.8957,0.695398811228,3.0768941526274216
"COC(=O)C1C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccsc1
",3.9568,0.509676446022,4.091305577203449
"CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2cccc(CC)c2)CC1
",1.8241,0.7772711048350001,3.793959658266569
"CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
",3.1713,0.805033696365,3.6651156285210433
"CC#CCN(CCC#N)CCC(F)(F)F
",2.17778,0.663247864221,3.1157161957269945
"CN[C@H]1[C@@H](C[NH+]2C[C@@H](C)CC[C@@H]2C)C(C)(C)OC1(C)C
",1.4813,0.828407146061,5.593667454122927
"CCC[NH2+][C@H](c1ccc2ccccc2c1)[C@H](C)OC
",2.8892,0.839981826836,3.819568116726101
"O=C(NCCc1ccc(O)cc1)c1cc2ccccc2cc1NC(=O)C1CC1
",3.8664,0.593242303992,1.9710740831242008
"CCOc1ccccc1[C@@H](C(=O)[O-])[NH+]1CCC(C(=O)N2CCCC2)CC1
",-0.2064,0.787267350825,3.898393683044143
"Cc1cccc(C[S@@](=O)CC(=O)N2CCC(c3ccccc3)=N2)c1
",2.88032,0.83362065176,2.9289994200598795
"CCc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1
",2.9733,0.760876258061,2.8505235886354288
"Cc1ccccc1NC(=O)[C@H](C)n1nc(C)c2ccccc21
",3.85284,0.771653553862,2.343876304036637
"CC[C@H](CC#N)NC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",3.79148,0.829523814023,5.396330609725708
"C[C@@H](O)[C@@H](C)Oc1ccccc1C[NH3+]
",0.5766,0.753756462897,3.6520181124699698
"Cc1ccc(OCC(=O)O[C@@H](C)CN2CCOCC2)cc1
",1.63772,0.7525985233120001,2.451131306736144
"C[C@@](O)(CNC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(F)cc1
",3.0210000000000004,0.7744589031829999,2.8657012455957163
"O=C(Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1)c1ccccc1
",3.0906,0.407476220339,2.251481560669569
"O=C1CCC(=O)N1CC(=O)N1[C@H]2CC[C@@H]1COC2
",-0.4748,0.647073502674,4.035949398337769
"COC(=O)c1c(NC(=O)CC[C@@H]2CCCO2)sc(C)c1C
",3.04924,0.839185783564,2.6678721555425096
"CC(=O)c1cccc(NC(=O)NCCO)c1
",1.003,0.674304692307,1.7151586152084717
"C[C@H](C(=O)NCc1ncn(C)n1)n1cnc2ccccc21
",1.0422,0.7869303328659999,3.053893614428452
"COc1ccc(F)cc1NC(=O)NC[C@@H](C)Cn1cccn1
",2.4886,0.860459286266,2.6222867258728653
"CC(=O)Nc1ccc(NC(=O)Cc2coc3ccc(C)cc23)cc1
",3.88082,0.740650517792,1.93730859584522
"C=C[C@@H](CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccccc1
",2.7158,0.812689791693,3.5314574073671974
"Cc1cc(C)c(CNC[C@@H](O)c2ccco2)c(C)c1
",3.02806,0.8577202425660001,2.7181192132827725
"CC(=O)Oc1cn(OC(C)=O)c2ccc(Br)c(Cl)c12
",2.9576,0.777163915602,2.9343448711263265
"Cc1csc(N(CC(F)(F)F)C(=O)C2C[C@H](C)O[C@H](C)C2)n1
",3.55042,0.827443583924,3.849030150915957
"Cc1ccc(C)c(CCNC(=O)[C@@H]2CC3(CC[NH2+]CC3)C[NH+]2C)c1
",-0.40726,0.716274889949,5.371983177824385
"CCc1cnc(NC(=O)[C@@H](C)CC)s1
",2.6901,0.829828308336,2.690604304384776
"Cc1ccc(-c2ncco2)cc1NC(=O)NCc1csc(C(C)(C)C)n1
",4.72572,0.665091452134,2.5916225347745154
"CC(C)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c1
",3.2546,0.812676577813,2.3943597369602556
"CCCn1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)cn1
",3.6585,0.692097289178,2.2617070054074127
"FC(F)c1[nH]ncc1CBr
",2.2422,0.7479986013240001,3.3970796230857703
"CNC(=O)c1cccnc1NCc1cc(C#N)ccc1F
",2.06408,0.904555509344,2.2029048981375148
"CCC[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2ccco2)CCO1
",1.9117,0.855119372066,3.0950342375507094
"COc1ccccc1-c1cc(C(=O)N2CCCCC[C@H]2c2cc(C(F)(F)F)nn2C)no1
",4.86,0.545237289346,3.102140197930681
"CCc1c(C)sc(NC(=O)C2CCC(F)(F)CC2)c1C#N
",4.2546,0.869882195777,2.7600023248856114
"CC[NH2+]CC/C=C(/C)C=C(C)C
",1.8723,0.47963512555,4.4283030998693755
"CCOc1ccc([C@H](C)NS(=O)(=O)c2cccs2)cc1
",3.1863,0.878131566154,2.377126009167938
"CCc1nn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c(=O)c(C#N)c1CC
",0.8755799999999999,0.828952325838,3.3852096892231613
"COC(=O)c1cc(CNC(=O)N[C@@H](C)c2ccc(C)o2)oc1C
",2.83644,0.820455550445,2.836983503233851
"Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1
",2.69532,0.5942579616120001,2.790072505622988
"CN(C(=O)CCNC(=O)[C@H]1CCCO1)c1ccccc1
",1.3347,0.892238380108,2.5196269634767887
"CC[C@@H](C)/C([O-])=N/S(=O)(=O)c1cc(OC)ccc1Br
",1.9513,0.604629383879,3.4091353990592603
"C[C@@H](Sc1nnc(NC2CC2)s1)C(=O)NCc1ccccc1F
",3.0485,0.741335355046,2.673899885313311
"CSc1ccc(O[C@@H](C)C(=O)N2CCCC2)cc1
",2.7982,0.779137780748,2.3330587684044883
"CCOC(=O)c1sc2ncc3c(c2c1N)CC[C@H](C)C3
",3.18,0.8502318201260001,3.0343955146624464
"C#CC[NH2+][C@@H](C)C(=O)N1CCCCCC1
",-0.0259,0.67046369499,3.883424101811189
"Cc1ccc(-c2nnc(NC(=O)C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)s2)c(C)c1
",2.8748400000000003,0.8186509053919999,3.4845531498447317
"CCOC[C@@H]1CCN(C(=O)Nc2ccc3c(c2)COC3)C1
",2.6071,0.924412266587,2.8345683811371534
"CC(C)c1ccc(-c2ccc(N3CCC[C@@H](C(=O)[O-])C3)nn2)cc1
",2.2333,0.8646015292129999,2.921257820610734
"COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)C(C)(C)C)N=C1O
",3.8737,0.582700584644,3.3324474032865936
"CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1
",3.2515,0.657991031321,2.13001174916244
"COc1cccc(C(=O)Nc2ccccc2-c2ncc[nH]2)c1F
",3.4767,0.758003014789,2.1823334792675397
"COc1ccc(CCNC(=O)Nc2ccccc2-n2cccn2)cc1OC
",3.2537,0.66193462634,2.0359324707137603
"Cc1cccc(C[C@@H](C)[NH+]2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)n1
",2.42212,0.832134159017,4.074287538658945
"Cc1ccccc1[C@@H](CC(=O)N1CC[C@@H](Nc2ccccc2)C1)NC(N)=O
",2.80752,0.729818288672,2.8736439029383725
"O=C(Cc1c(F)cccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",4.5157,0.712675029315,2.198415236970355
"Cc1cc(S(=O)(=O)[N-]c2ccc3nc([C@H]4CCCO4)[nH]c3c2)ccc1Br
",4.87942,0.605675241108,3.821796385746845
"CCCn1c(SCC(=O)Nc2ccccc2Br)nc2ccsc2c1=O
",4.3613,0.439622881649,2.2322204669458743
"COc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1
",3.8402,0.419546591791,2.8630302902727696
"Cn1cnnc1CNC(=O)NNC(=O)c1cccs1
",0.0208,0.709434112339,2.455474584550158
"O=C(OCc1ccc2c(c1)OCO2)[C@@H]1SCCc2ccccc21
",3.4891,0.789244542759,2.947005966065138
"COc1ccccc1N1CCN(C2=NC=NC3=NC=N[C@@H]32)CC1
",1.0666,0.831494598389,3.489632662897717
"O=C1N[C@H](c2ccc(-c3ccc(C(F)(F)F)cc3)o2)N2CCOC[C@@H]12
",2.7946,0.897531534038,3.485742204250021
"O=C(NCc1cc(F)cc(Br)c1)N1CCOCC1
",2.13,0.91121260716,2.081052530064314
"CC1=C(C(=O)NCc2nc(-c3ccccc3)cs2)[C@H](C)NC(=O)N1
",2.4016,0.7979598527689999,2.8522306712894667
"C=CCNC(=S)/[NH+]=c1\ccccn1CC
",-0.4502,0.556566275488,3.8023858660566647
"C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",2.0824,0.564927579156,2.564334284221076
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)c1cc[n+]([O-])cc1
",0.7564,0.676248345169,2.955288768118221
"CCCCC[C@H](C)NC(=O)N1CCC[C@@H](C)C1
",3.3967,0.7193944276909999,2.7056334909941318
"Cc1ccc(C)c(CC(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)c1
",4.13194,0.6919033184669999,1.8942634243754848
"CCc1nc(NCC[NH+]2CCOCC2)c2oc3ccccc3c2n1
",1.2654,0.747297879623,3.67904103800952
"C[C@@H]1C[NH+](C[C@@H]2C[C@H](C(C)(C)C)CC[C@@H]2[NH3+])C[C@@H]1C
",1.23,0.7640701729289999,5.89798378625919
"Cc1nc2ccc(C(=O)N3CCN(c4ncccc4F)CC3)cc2nc1C
",2.7431400000000004,0.6951456756550001,2.2462722155842734
"O=C(NCCc1csc(-c2ccccc2)n1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
",2.7424,0.46126233215,2.4944793377779777
"C[NH+](CC(C)(C)CCC#N)[C@H]1CCN(CC(F)(F)F)C1=O
",0.99428,0.8068471355660001,4.752841721372682
"C[C@H](Nc1cc(-n2cccn2)nc(N)n1)c1ccc(C(F)(F)F)cc1
",3.4364,0.739053077703,2.922200021381716
"CC(C)c1ccc([S@](=O)Cc2ncc(-c3cccc(F)c3)o2)cc1
",4.9119,0.632419128932,2.924990173551912
"O=C([O-])[C@H]1C=C[C@@H](NC(=O)[C@@H]2CSCN2)C1
",-1.5403,0.620150524621,4.780326924879357
"O=c1c([N+](=O)[O-])cccn1Cc1ccccc1F
",1.9439,0.619012175123,2.0223203490688384
"Cc1cc([C@H](C)N=O)cc2c1sc1ccccc12
",5.19032,0.557344207904,3.082328451662404
"CC(C)[NH2+]C[C@H](C)[C@H](C)N1CCCSCC1
",1.4217,0.7984556282140001,4.500496086778353
"O=C(COc1ncnc2ccc(Br)cc12)N1CCCCC1
",2.7836,0.849200357622,2.1412158776831163
"Cc1nc(S(=O)(=O)[C@H](C)C(=O)N2CCC(C)CC2)n(CC(C)C)c1C
",2.5766400000000003,0.7976897855480001,3.2144850763267705
"NC(=[NH2+])c1cc(Br)ccn1
",-0.6915,0.486529569847,3.462787315393463
"C[C@@H]1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C[C@H]1O
",2.482,0.902930031362,2.8916998965577143
"COc1cccc(Oc2ccc(CNc3ccc4nccnc4n3)cn2)c1
",3.8328,0.54254554932,2.3569926926072515
"Cc1ccc2ncc(C(=O)NCc3ccc([S@@](C)=O)cc3)c(=O)n2c1
",1.67032,0.778266138486,2.8490211202828157
"CCOC(=O)c1c(C[NH+](C)C2CC2)nc2ccccc2c1C
",1.89702,0.862913589454,3.5678529098211227
"Cc1nc(-c2ccccn2)nc(N[C@@H]2CCN(CC(F)(F)F)C2)c1C
",3.20394,0.902974332676,3.003217823579517
"Cc1ccc2cc(C)c(N)[nH+]c2c1
",1.8529400000000005,0.652823460172,3.5968782115472866
"C/[NH+]=C(/NCCc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1
",0.7536,0.571365890826,3.0466156148877097
"CCN(Cc1ccccn1)Cc1nc2c(s1)C[C@@H](C)CC2
",3.685,0.8201640510789999,2.9427499700400532
"Cn1[nH]c(=O)c2c(C(=O)NCCc3ccccc3)cc(C3CC3)nc21
",2.1115,0.751718980361,2.371257303348907
"O=c1[nH]nc(CN2CCc3c(Cl)cc(Cl)cc3C2)[nH]1
",1.9631,0.8956190883990001,2.8793925332681063
"Cc1n[nH]c(C)c1NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
",3.07504,0.678010328443,2.1498505826373453
"Cn1cc[nH+]c1CNC(=O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
",2.2779,0.923248375258,4.047864394893366
"C[C@@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)C[C@H](O)c1cccc(F)c1
",1.9551,0.8486926088410001,4.105242792987429
"CC1CCC(C(=O)c2ccccc2F)([NH+](C)C)CC1
",2.1018,0.832955384831,3.380036221631027
"COc1ccc(-c2noc(=O)n2Cc2nn(-c3ccc(F)cc3)c3c2CCC3)cc1OC
",3.3823,0.451839172983,2.6070863243357376
"CC[C@@H](NS(=O)(=O)c1c(C)noc1C)c1ccc(Br)cc1
",3.48354,0.851860169901,2.691172602282702
"CCC1(CNC(=O)CCn2c(C)c(C)sc2=O)CCC1
",2.61324,0.874443414164,2.7117952825709253
"COc1ccc(F)c(NC(=O)C(=O)NCCN2CCC([NH+](C)C)CC2)c1
",-0.5021,0.616227251143,3.000539104848276
"C[C@H](N[C@H](C)Cc1ccc(F)c(Br)c1)c1ccncc1
",4.265,0.8457298761390001,2.894079840387892
"Cc1c(C(=O)N2CC[C@H]3CCCC[C@@H]32)cnn1C(C)C
",3.17712,0.819186475995,3.168676268959322
"Cc1csc(C[C@@H](O)Cc2nc(C(C)(C)C)cs2)n1
",3.35162,0.923272330024,3.231718878349201
"C[C@@H](CCCO)NC(=O)N1CCC[C@@H]([NH+]2CCCCCC2)C1
",0.7803,0.714182674253,4.377302237348047
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)c1c(C)nn2c(C)cc(C)nc12
",1.68756,0.879464924579,3.125421127832628
"N#Cc1cc2n(n1)CCC[NH+](C[C@]1(O)CCCN(CCC3CCCCC3)C1=O)C2
",0.8672799999999999,0.779749080694,4.6276201753088895
"CC(=O)NCCC1CC[NH+](Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1
",3.47724,0.588658725603,3.2587435149711883
"Cc1ccc(-c2nc(CNC(=O)c3cc4c(C)nn(C)c4s3)co2)cc1
",3.83664,0.576918741364,2.448654229588401
"CC(C)Oc1ccc([N-]S(=O)(=O)CCC2CC2)c(F)c1
",3.748,0.747928441059,3.3673747697504126
"Cc1ccc(C(=O)/N=C(\[N-]CCc2c(C)nn(C)c2C)Nc2cc(Cl)ccc2C)cc1F
",5.67098,0.389555780469,3.1917905885497824
"O=C(Cc1ccc(Cl)cc1)N1CCC[C@@H](c2cc3ccccc3cn2)C1
",4.8369,0.636943422504,2.5809445037028578
"COC(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
",2.9604,0.475077579493,1.6110686530266936
"Cc1cc(=O)n(CC(=O)N2CCC[C@]3(CCC(=O)N(CCO)C3)C2)nc1C
",0.08363999999999999,0.8249357129709999,3.6949782575228927
"CCOc1ccc(CC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1
",4.9996,0.649312505334,2.030565862395493
"CCCN(C)C(=O)c1csc(C#CCN)c1
",1.5403,0.816731627326,2.8636781956280513
"COc1cc(C)ccc1NS(=O)(=O)c1cc(Br)ccc1C
",3.87534,0.860244977933,1.8650889645617248
"C[C@H](NC(=O)C[C@](C)(O)C(F)(F)F)c1ccccc1
",2.5672,0.8849586424070001,2.8095543731363577
"CCn1c([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCC[NH+]24)nc2ccccc21
",1.0067,0.907903679168,5.256149191949885
"COc1ccc(C(=O)NNC(=O)c2cccc(Cl)c2)cc1
",2.4234,0.85581521669,1.5699784313839302
"CC[C@@H](NC(=O)CCOc1ccccc1)c1nc(C)cs1
",3.48792,0.832750272868,2.5366566913515296
"CCOc1ccc(NC(=O)C(=O)NCc2nnc3ccccn23)cc1F
",1.5219999999999998,0.681368210634,2.2428348948690657
"CC(C)(C)c1cc(NC(=O)CCc2nc(C3CCCC3)no2)c(C#N)s1
",4.52918,0.795819166619,2.9010935569030707
"CC(C)n1cc(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cn1
",2.2438,0.8150348839920001,3.143649312853188
"O=C(N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)NC1(CO)CCCC1
",3.7608,0.7301558818539999,3.0039081532498484
"CCCN(CCC)C(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
",4.51266,0.581026544517,2.403574408567989
"C/C=C(C)/C=C/C(=O)N1CC[C@@H](C(=O)OC)c2ccccc21
",3.2023,0.48166652147,3.1661873360506307
"O=CN[C@H]1CCCC2=c3cc(C4CCCCC4)ccc3=[NH+][C@@H]21
",0.2659,0.791162454483,4.386269709875519
"CN1CCO[C@@H](C(=O)N(Cc2cccc(F)c2)C2CC2)C1
",1.6473,0.852823001813,2.8118345661885553
"Cc1noc(C)c1C(=O)N(Cc1ccccc1)Cc1ccco1
",3.72704,0.699744041374,2.13649431842838
"CC(C)c1cc(N2CCC[C@@H]2C(=O)N2CCOCC2)nc(C(C)C)n1
",2.551,0.8368307198810001,3.0268809005025954
"CC(C)[C@@H](C)[NH+]1Cc2cccc(NCC(=O)Nc3ccc(C#N)c(Cl)c3)c2C1
",3.20528,0.690069339078,3.985384903268587
"Cc1cc(C(=O)NCCNc2cccnc2)c2ccc(C)c(C)c2n1
",3.39696,0.688018845063,2.2244198168917015
"CN(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C2CC2)cn1
",1.4871,0.923812136138,2.5770334898967846
"Cc1ccc(-c2nc(C[NH2+]C[C@H]3CCCN3c3cccnn3)co2)cc1
",2.17242,0.7400228154440001,3.69547142152188
"CC(C)[C@@H](CNC(=O)N1CCN(c2nccs2)CC1)[NH+]1CCCCCC1
",1.4582,0.8212889461239999,3.99375102192148
"Cc1ccccc1C[C@@H](C)[NH2+][C@H](CCO)C1CC1
",1.65042,0.7625380054240001,3.9433707017576007
"COc1ccccc1CC(=O)N[C@@H]1CCCCNC1=O
",1.0226,0.8745967363689999,2.46145368412456
"Cc1ccc(NC(=O)c2ccccc2)c(NC(=O)C2(C)CC2)c1
",3.98592,0.8657035781110001,1.9109320806661407
"COCC[NH+]1CCC[C@@H]1CNC(=O)c1cc(Cl)nc(N(C)C)c1
",0.2245,0.713970514654,4.463794202585673
"CN(C(=O)COc1ccc(-n2cnnn2)cc1)c1ccccc1
",1.7041,0.722736946626,2.0782070519634988
"N#C/C(=C/c1cc(-c2ccccc2)cs1)C(=O)N1CCCC1
",3.94448,0.614820512136,2.370647876417527
"CCc1ccc(C[NH2+][C@H]2CCCCC2(C)C)s1
",3.3427,0.8305874661429999,4.0645484989137595
"O=S(=O)(Cc1ccc(F)cc1)N(CCc1cccs1)C1CC1
",3.4241,0.7590635381649999,2.306237997385267
"CSc1nc(C)c(CCC(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1
",3.44354,0.395054670347,3.1907496939519007
"CCc1[nH]c(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c(C)c1C(=O)OC
",0.46752,0.7040933261300001,4.134548855191133
"COc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)c([O-])c([N+](=O)[O-])c1
",2.1323,0.449061340492,2.6813997311599187
"COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1ccccc1Cl
",4.8571,0.7666546551819999,3.203785032655226
"C[C@@H](CCNC(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1)[S@](C)=O
",2.0681,0.789796113036,3.9853667172934832
"CCCCC(=O)N/N=C/C(C)=C/c1ccccc1
",3.3821,0.592842522387,2.1554742495213284
"Cc1nn(C)c(Oc2cccnc2)c1/C=C/C(=O)c1cncc(F)c1
",3.34602,0.517216129835,2.682743110499503
"Cn1c(=O)[nH]c2cc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)ccc21
",1.2547,0.671066575025,3.0553457177647547
"C[C@]1(C2CC2)NC(=O)N(CC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)C1=O
",4.2029,0.495742028381,2.943959163342376
"Cc1c(F)cc(N)cc1S(=O)(=O)N(C)Cc1ccoc1
",2.13002,0.880510713766,2.58129271846836
"Cc1cc(CSc2ccccc2)cnc1N
",3.26452,0.8089124693199999,2.051055498759704
"Cc1cc(C)n([C@H](C)C(=O)NC[C@H](O)COc2ccc(F)cc2)n1
",1.7561400000000005,0.8142775799709999,2.90197062521025
"CC/[NH+]=C(/NCCSc1ccccc1F)N1CCC(O)CC1
",0.4206,0.324489049373,3.2058794011428
"O=C(CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1ccccc1
",3.2094,0.377163276626,2.126145488465239
"CC(C)(C)OCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
",4.0662,0.8395540008840001,2.6650847205516186
"C[C@@H]1C[C@H]1NC(=O)/C=C/c1cnc2ccccc2n1
",2.1676,0.85561943073,3.0574860654440497
"Cc1cccc(CN(C)C(=O)C2([NH3+])CCCC2)n1
",0.90312,0.876808762306,3.1678514259919157
"[NH3+][C@H]1CCCC[C@@H]1C(=O)N1CC(C(=O)[O-])C1
",-2.0046,0.626781517875,4.344773253797383
"CC(C)C[C@@H]([NH2+]Cc1cc[nH]c1)c1ccccc1
",2.8655,0.775942635063,3.8113250057870136
"NC(=O)c1c(NC(=O)C2(c3ccccc3)CCCC2)sc2c1CCCC2
",4.1763,0.816548705915,2.3666959510021237
"C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21
",4.41896,0.3742694661300001,2.6042926123680505
"Nc1nc(-c2cncc(Br)c2)nc(C2CCCCCC2)n1
",3.7161,0.813669439664,2.474855978565838
"CC(=O)NC[C@@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2)C1
",1.8768,0.922030961831,2.4497427125716875
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N(Cc1ccc(C)c(C)c1)C1CC1
",3.66644,0.8534099593019999,3.177694214943616
"COC(OC)[C@H]([NH3+])c1ccc(C(C)(C)C)cc1
",1.886,0.8192499940160001,3.3926342681445307
"Cc1ccc2c(c1)N(CC(=O)c1ccc(Cl)cc1)C(=O)[C@@H](C)O2
",3.64522,0.786279955497,2.4824151996624235
"Cc1cc(C(=O)CN2CCN(C(=O)c3ccoc3)CC2)c(C)n1C1CC1
",2.67354,0.7708813607800001,2.4118160015816805
"CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1
",2.89914,0.5483176369089999,4.214153845541032
"O=C(c1cccnc1)N1CCN(C(=O)C2CC2)CC1
",0.7759999999999999,0.8012881659450001,1.8373925332681065
"COc1ccc(CC(=O)Nc2ccc(-c3nnc(C(C)(C)C)o3)cc2)cc1
",4.2239,0.7029836540109999,2.0416413464534067
"Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Br)c1
",4.116219999999998,0.6749389969130001,1.916830553216533
"CSCCOC(=O)c1cc(C2CC2)nc2ccc(F)cc12
",3.7711,0.6040256172290001,2.303481951592534
"COC(=O)CCC[NH2+][C@@H](C)c1cc(F)cc(F)c1
",1.5424,0.626837553428,3.6760221075863124
"CC[C@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccncc3)n2)c1
",3.7186,0.719055185801,2.569448537865231
"COc1ccccc1[C@H](C)N(C)C(=O)CCN1C(=O)CSc2ccccc21
",3.7436,0.739225336148,2.7570844983444243
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1
",3.60288,0.831207250546,2.9334825223551158
"CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](Br)[C@]2(O)C(C)=O)C1
",4.6543,0.4647719290899999,4.542945601342824
"C#CCOC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H](C)CC
",2.6609,0.646704436865,2.8559880298010953
"C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
",-2.1938,0.34615658383500003,3.7169141555097474
"Cc1cc(F)ccc1NC(=O)C(=O)N1CC[C@H](O)C1
",0.66582,0.746971158197,2.5370227245030463
"COc1ccc(-c2ccccc2O)c2cccnc12
",3.616,0.7367406271879999,1.850481670797244
"COc1ccccc1C(=O)Nc1cc(F)cc(F)c1
",3.2257,0.908517046633,1.62965242683366
"COc1ccc(-c2ncc(C(=O)N3C[C@H]4CC=CC[C@@H]4C3)s2)cc1
",3.8569,0.771662178573,3.2311993764590015
"C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc2S1
",4.0727,0.745959824903,2.839817849651053
"CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F
",4.6612,0.5369444673,1.9434649215212243
"CSCC[C@H]1NC(=S)N(C[C@H]2CCCC[NH+]2Cc2ccccc2)C1=O
",1.4624,0.7117272103919999,4.612743916476898
"COCCCOc1cccc(F)c1C(=O)[O-]
",0.6045,0.680261305865,2.4516260977259545
"O=C(OCC1CC1)c1ccc(N2CCCS2(=O)=O)cc1
",1.7933,0.8001565367569999,2.2600399712156136
"Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2OCC(=O)N(C)C)c(C)c1
",3.31612,0.607389251744,2.2267330191881367
"CCN1C(=O)C(=O)N(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1=O
",0.8275399999999999,0.498941615023,2.5188105422046028
"O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1
",2.1111,0.75990975582,3.0908119449984044
"CC[C@H]1CC[C@H](O)[C@H](C[NH+](CC)Cc2ccccn2)C1
",1.6736,0.836716494115,4.525506651597584
"CCc1ccc(C[NH+]2CCC3(CC2)[C@@H](C(=O)[O-])CC(=O)N3C)nc1
",-1.2103,0.791990611459,5.124152378664557
"Cc1ccc([C@@H](CNC(=O)c2ccc(F)cc2)[NH+]2CCCCCC2)cc1
",3.06412,0.8391529025319999,3.4775460988445586
"CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
",2.8443,0.81398401761,3.264608648219598
"Cc1cc([C@@H](C)[NH2+]CC2CCCC2)c(C)o1
",2.71104,0.829849919832,3.8944607770369215
"NNC(=O)c1ccn(COc2ccc(F)cc2[N+](=O)[O-])n1
",0.5704,0.366195422512,2.4230735939069716
"CC[NH+]1CCC[C@H]1CNCc1cc2c(C)nn(C)c2nc1Cl
",1.08692,0.8208660088169999,4.5387207768730375
"CO[C@@]1(C)C[C@H](N(C)C(=O)[C@@H]2CC(=O)Nc3ccccc32)C1(C)C
",2.7744,0.921574058486,3.914765809734062
"COc1ccc(OCc2cc(C(=O)N(C)[C@H]3CC[NH+](C)C3)no2)c2ccccc12
",1.7744,0.692897811198,3.8977028775464113
"COc1ccc(SCCC(=O)N2CCC[C@@H]2C)cc1OC
",3.1969,0.745300283171,2.5084770694480074
"COC(=O)[C@H](C)[C@@H](NCc1cnc(C)cn1)c1ccccc1
",2.42502,0.8299125859550001,3.0777237545405334
"CCCCC(=O)Nc1ccc(C(=O)NNC(C)=O)cc1
",1.5962,0.7205713428659999,1.7326469842026275
"Cc1nc2c(N3CCC[C@]4(C3)C(=O)N(C)c3ccccc34)ncnc2o1
",2.44082,0.671450880272,3.770033169763917
"CC[C@@](C)(NC(=O)c1cc(C)c(Br)s1)C(=O)[O-]
",1.4674200000000002,0.922590425382,3.6291651073053695
"COc1ccc(OC)c(/C=C/C(=O)N(C)Cc2ccc(C(C)C)cc2)c1
",4.499,0.658107512308,2.062041027925199
"COCc1ccc(C[NH2+]Cc2c[nH]nc2-c2ccc(F)cc2)cc1
",2.6258,0.6989381174860001,3.1785703864076016
"Cc1cc(C)c(NC(=O)CNC(=O)C[NH+]2C[C@@H](C)S[C@H](C)C2)c(C)c1
",1.07526,0.742348276938,4.184624783435541
"Cc1nnc(CSCc2csc(-c3ccsc3)n2)n1C
",3.74192,0.696807321796,2.7444677847813583
"CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1ccccc1C#N
",2.19548,0.773592030997,2.2618004173506967
"O=S(=O)(c1cccc(Br)c1)N1CCC[C@@H]1c1nnc2ccccn12
",3.0176,0.6624510510180001,2.806645573906032
"Nc1cc(CCCNC(=O)[C@H]2CC=CCC2)nn1-c1ccccc1
",2.8596,0.629008460344,2.8980433474368503
"O=C(COc1ccc(I)cc1)N/N=C\c1cc([N+](=O)[O-])c(O)cc1[O-]
",1.5077,0.295543789294,2.8883094301565753
"COC(=O)[C@H](C)N(C(=O)c1cccc(-c2csc(C)n2)c1)C1CC1
",3.28462,0.767867063467,2.8034883224618263
"CC1(C)C(=O)OCCN1C(=O)c1cccc(F)c1
",1.6033,0.718451607326,2.3876355201834367
"COc1ccc(CN2CC[NH+](C)[C@@]3(CCNC(=O)CC3)C2)cc1Cn1cccn1
",0.3092,0.778664745976,4.6300007187557215
"Cc1cc([C@H](Nc2cccc[nH+]2)c2ccccc2)c(NC(=O)c2ccccc2)s1
",5.32442,0.444196364131,3.4043276304496337
"CCOc1ccc(/C=C2\C(=O)N(c3cc(C)c(C)cc3Br)C(=O)N=C2[O-])cc1
",3.77364,0.65542081157,2.92043072148584
"N#Cc1ccncc1N1CC[NH+](C[C@@H]2CCOC2)CC1
",-0.30532,0.8498837069990001,4.38857245170845
"C[C@@]1(c2ccccc2)CCCN(C(=O)C2=CCCCO2)C1
",3.261,0.820755093573,3.0950962499896115
"CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
",2.2759,0.582789961725,2.574106045797976
"CC1(C)[C@H]2OCCC[C@@H]2[C@H]1[NH2+]C[C@]1(C)CCCO1
",1.3225,0.8334699435100001,5.0378517215883925
"CSc1cccc(Cl)n1
",2.4569,0.461138214072,2.4196772379947884
"CCCC1CCC([NH+]2CCN(C[C@@H]3CCCC[NH+]3C)CC2)CC1
",0.613,0.7696782354070001,5.415262888004731
"CC[C@H]1CCC[C@@H](NC(=O)NCCNc2ncccc2C#N)C1
",2.63318,0.701632123062,3.1164601116765827
"CC(C)C[C@H](NCC1=NC(=O)C2=C3CCC[C@@H]3SC2=N1)c1ccccc1
",4.2965,0.7820325829289999,3.989249072921655
"Cc1nc(CCC[NH+]2CCCC[C@@H]2C(C)C)cs1
",2.47752,0.8665957273459999,4.628244855603755
"CC(=O)C/N=C1\N=C(N2CCOCC2)S1
",0.3664,0.698689089214,3.1076847671555647
"C=CCN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)c1nc2ccccc2s1
",2.2393,0.7639564826109999,2.904745978238882
"CC(C)Cc1ccc(C[NH2+]CC2(N(C)C)CCOCC2)cc1
",2.0593,0.839066177073,3.2784747219510244
"Cc1ccc(-c2n[nH]cc2C[NH+]2CCS[C@H]3CCCC[C@@H]32)o1
",2.42102,0.913513630551,5.106904883640858
"CC[NH+]1CCC[C@@H](NCc2ccccc2-n2cncn2)C1
",0.4241,0.8553982456899999,4.158516722500584
"O=C(Nc1ccccc1OC(F)(F)F)[C@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
",3.4160000000000004,0.651705579371,2.9381881055502785
"CCC[NH+]1CCN(c2ccccc2C[NH+]2CCC(OC(C)(C)C)CC2)CC1
",1.1639,0.7885804787530001,4.532250637162697
"Cc1ccc(F)cc1NC(=O)[C@H](C)S(=O)(=O)c1nc[n-]n1
",0.6822199999999999,0.906180622292,3.779817946412257
"CC(C)(CNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccncc1
",1.2825,0.646202223981,4.364974604742022
"CCCCN(C)C(=O)C1CCN([C@H]2CCOC2=O)CC1
",1.2724,0.7209285741529999,2.866592492684422
"O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CC[NH+](C2CCCCC2)CC1
",-0.5416,0.784261171529,5.791921035592201
"CCCO[C@H]1CCCCC[C@@H]1[NH3+]
",1.3562,0.648064776714,3.8852700860423024
"CCC[NH+]1CCC(CNC(=O)c2cccc3[nH]ccc23)CC1
",1.6026,0.778510918395,3.47407167449445
"CCCCC(=O)NC1CC[NH+](Cc2ccc(Cl)s2)CC1
",2.2552,0.8311143391600001,3.611961949237591
"C[C@@H]1C[C@@H](Oc2cc(F)ccc2[N+](=O)[O-])C(=O)O1
",1.8167,0.4705178741260001,3.2904341805645085
"Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+](C)C)cc1F
",0.41312,0.7009543517829999,3.5957721803991682
"CCCCCOC(=O)[C@H]1[C@@H]2C(=O)N(c3ccccc3Br)C[C@]23C=C[C@H]1O3
",3.4689,0.393235170332,4.801304241320824
"COc1ccc(CNC(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1
",3.3453,0.683330064676,2.121690745697048
"COC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
",4.1478,0.413014599355,2.2794760367100966
"O=C(NCCCc1n[nH]c(=O)[nH]1)c1cccc(F)c1F
",0.7388,0.718340144552,2.549461674512317
"COC(=O)c1sc(S[C@@H](C)CO)nc1Cl
",2.056,0.6714138386640001,3.3132350358771205
"CCOC(=O)COc1ccc(/C=C/C(=O)[O-])cc1
",0.3916,0.549973605122,2.3326265029149926
"COC(=O)c1ccccc1N[C@H](C)c1ccc(Cl)s1
",4.3612,0.815837915688,2.46106144840614
"O=C(NC[C@@H](O)C1CCCC1)N[C@H]1CC=CCC1
",1.9454,0.673446205586,3.3022244414025703
"CN(C)C(=O)Sc1ccc(C[NH+]2CCCN(C3CCOCC3)CC2)cc1
",1.7299,0.816242053883,4.045679637306097
"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
",0.237,0.556925413209,5.007761316764147
"COCC(=O)N1CCN(Cn2ncnc2-c2ccccc2Cl)CC1
",1.3466,0.823858746987,2.355416081581991
"COc1ccc(C[NH+]2CCC(NC(=O)c3ccsc3)CC2)c(OC)c1OC
",1.7512,0.7606955979600001,3.378882205594266
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.33274000000000004,0.748252564601,4.346093557492452
"CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nnc1C1CC1
",4.6964,0.520831266355,2.8785850864576776
"CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)C2CCN(C(C)=O)CC2)C1
",2.9377,0.660006930999,2.964970101892062
"CC[C@@H]1CCCCN1C(=O)CSc1ncnc2nc(N3CCOCC3)sc12
",2.8061,0.553808795903,3.126116277158548
"O=C(Nc1cccc(C2SCCCS2)c1)NC1CC1
",3.8392,0.8617778507289999,2.40120614632172
"CS(=O)(=O)CCNc1nc(C[NH+]2CCCC2)nc2sc3c(c12)CCCC3
",1.2053,0.778166522993,3.7462011817713528
"Nc1cc(Cl)c(Cl)cc1Sc1ccc(Cl)cn1
",4.7752,0.776090977711,2.384013881349558
"CCn1nc(C)cc1C(=O)Nc1ccc(C)cn1
",2.1671400000000003,0.902651651431,2.1561461952226844
"Cc1c(NC(=O)C2(c3ccccc3)CC2)cccc1C(=O)N1CCc2sccc2C1
",4.92532,0.627848908581,2.349701403042305
"CC[NH+]1CCC[C@H]1CN(C)CC(N)=O
",-1.5293,0.599259746725,5.057056574008431
"COc1ccccc1NC(=O)CS[C@H]1N=C2N=NC(C)=C2C(=N)N1c1cccc(Cl)c1
",4.93967,0.617257323556,3.5546957605357425
"CCC[C@H](NC(=O)c1cc(N2CCCC2=O)ccc1F)C(=O)OC
",2.024,0.8105539198199999,2.6069505602240617
"CC[C@H](C)[C@H]([NH3+])c1ccc(Cl)s1
",2.7306,0.7806285635369999,4.0442834910196765
"Cc1ccc(CNC(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)c(C)c1
",4.0088,0.808949437694,2.147971272691551
"O=C(CN1C(=O)COc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1
",3.7229,0.8521459299709999,2.1397179510021225
"Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)[C@H](C)c1cccc(Cl)c1
",3.88512,0.798719741362,2.501516884524761
"O=C(COc1ccc(Br)cc1)NCCOc1ccccc1F
",3.1622,0.7534958330949999,1.7405629176263169
"O=C1NC(=S)N/C1=C/c1cn(-c2ccccc2)nc1-c1ccccc1
",2.8845,0.561027926646,2.315858823110256
"Cc1cnn(Cc2nc(Cc3ccccc3C)no2)c1
",2.52204,0.728167860466,2.3235542569298997
"CC[C@H](C)N1C[C@@](C)(C2CC2)[NH2+]CC12CCCCC2
",2.5355,0.8296730715639999,5.031665914302451
"CCCc1ncc(C[NH+]2CC[C@@H](C3CCN(c4ncccn4)CC3)C2)cn1
",1.5405,0.847103362154,4.238240199142169
"C[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(S(C)(=O)=O)cc1
",2.7079,0.852443230948,2.4581724173727637
"COCCCNC(=O)[C@@H](C)Oc1c(N)cc(Cl)cc1Br
",2.6047,0.573632065053,2.7292778406697704
"C[C@@H](C[NH2+]C(C)(C)C)[C@H](C)N(C)Cc1ccccc1F
",2.644,0.8465911968600001,3.863705747499649
"CC(C)n1c(=O)n(CCO)c(=O)c2c3c(sc21)COC(C)(C)C3
",1.6492,0.931178457676,2.9584427506413284
"COc1ccc(NC(=O)CCC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1OC
",3.1661,0.559661610044,2.334593757948726
"CCC1(CC)CCN(c2ccc(/C=C/C(=O)[O-])cc2F)C1
",2.6053,0.780714665539,3.023352108495829
"Cc1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cnn1-c1ccncc1
",2.05382,0.723603031533,2.287441548882557
"Cc1cccc(N(C)C(=O)C[C@H](O)c2ccc(Cl)cc2)c1
",3.73492,0.907774581742,2.495420696656568
"Cc1ccc(C(=O)C2=C([O-])C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
",3.52652,0.309636815121,2.988342131205816
"C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1
",0.8267,0.702817851576,3.3902235659228204
"CC(C)(C)[C@H](O)/C=C/c1ccc(O)c(O)c1
",2.518,0.6727529240979999,2.9416350627512067
"C[C@@H]1C[C@@H]1c1ccc(CN2CC[NH+]3CCCC[C@@H]3C2)o1
",1.656,0.912968226761,4.9164174990078875
"O=c1cc(CS(=O)(=O)c2ccccc2)nc2ccccn12
",1.6684,0.74365593413,2.110001312739863
"C[NH+](C[C@@H]1COc2ccccc21)CC(C)(C)O
",0.4482,0.812301945444,4.306676044185623
"Cc1cccc(C)c1OC1CC[NH+]([C@@H](C)CN2CCOCC2)CC1
",1.45024,0.8922128968649999,3.868466978588307
"Cn1ccc(S(=O)(=O)NCC[NH2+]C2C3CC4CC(C3)CC2C4)c1
",0.6915,0.762827721934,4.763208730026504
"CN(CCC#N)CC(=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1
",3.39108,0.822912389656,2.5527424359953503
"CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2
",2.7907,0.867821489903,2.128770269231838
"O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])CC1
",3.0799,0.457238664853,3.1404664294060547
"C[C@@]1(C(=O)N2CCc3ccccc32)CC1(Br)Br
",3.4718,0.6883566869709999,2.9582044353686108
"CCC[C@@H](C#N)NC(=O)c1cccc(OCc2cccc(C)c2)c1
",3.9961,0.808431644162,2.496930218800781
"Cc1cccn2c(=O)c(C(=O)N3CC[C@H](c4ccccc4)[C@H]3C)cnc12
",3.02112,0.708214008947,3.1473624533790368
"CCN(c1ccccc1N)S(=O)(=O)c1cn(CC)cn1
",1.7004,0.857761957556,2.6465434876991303
"COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](CC(=O)N(C)C)C3)c2ccccc2n1
",0.4509,0.8307000366030001,4.961507434810431
"CCc1nnc(NC(=O)c2cccc3cccnc23)s1
",2.901,0.7960154929809999,2.0853240182031083
"O=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@@H]1CC(=O)N(C2CC2)C1
",-0.0153,0.772812302097,3.1278386289520803
"CC(C)N(C(C)C)S(C)(=O)=O
",1.0648,0.658251365774,2.6683766676581757
"COc1cc(NC(=O)OCCO)ccc1NC(C)=O
",1.1944,0.754206420736,1.904289180210908
"COc1cccc(Cn2ncc3ccc(C(=O)N[C@@H](C)c4ccccc4)cc32)c1
",4.5842,0.505033163494,2.4466932671658568
"O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccc([N+](=O)[O-])cc5)=NO[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1
",3.9226,0.328425923085,4.62432711747061
"C[C@H](NC(=O)[C@@H]1CCC[NH+](C)C1)c1ccc(F)cc1Cl
",1.581,0.8807258840600001,4.169464314852531
"O=C(Cn1ccc2ccc(Cl)cc21)NCc1nnc2ccccn12
",2.6538,0.619134915999,2.3337750017922154
"COc1ccc(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)nn1
",1.5963,0.635905655707,2.363112190933656
"Cc1ccccc1NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
",4.8134,0.5722807232689999,2.079611724116221
"Cc1noc(-c2ccccc2N[C@H]2CC[C@H]([NH3+])C2)n1
",1.61992,0.885166697096,3.6885401913181752
"[NH3+][C@H]1CCCCC[C@H]1c1nc(CCC(F)(F)F)no1
",2.2227,0.864310734782,3.9894217693627727
"COCc1nn2c(-c3ccsc3)ccnc2c1-c1ccc(Br)cc1
",5.0337,0.462429349831,2.5608835732207886
"COCCC1(NC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)CCCC1
",2.0418,0.82967593715,2.777000799234971
"CCC(=O)N1c2ccc(C)cc2-c2nnc(SC)nc2O[C@H]1c1cccc(Cl)c1
",5.05652,0.523062438431,3.170777560920884
"CCCCN1C(=O)C[C@H](c2ccc(OC)c(OC)c2)NC1=O
",2.4869,0.875658269824,2.6593409299976667
"CO[C@H]1CCCC[C@H]1NC(=O)NCc1cc(=O)[nH]c2ccccc12
",2.2849,0.806060915639,2.9754642402908225
"O=C(CCCN1C(=O)c2ccccc2C1=O)NC[C@]1(O)CCc2ccccc2C1
",2.099,0.740396285604,2.8301715142200106
"O=C(/C=N/OCc1ccccc1)Nc1ccc(F)cc1F
",3.1059,0.670581055502,2.1047120819706318
"COc1cccc(N2CC[NH+]([C@H](C)c3nc(C(C)(C)C)no3)CC2)c1
",1.8418,0.922467015313,3.902749032370727
"Cc1csc(C(C)(C)NC(=O)Nc2ccc(F)cc2OCC2CC2)n1
",4.43622,0.763302715027,2.5918552495545697
"COc1cccc([C@@H](C)CC(=O)OCc2cccnc2)c1
",3.3272,0.750047188143,2.3899289990438373
"CC[C@@H]1CN(C(=O)c2cc(F)ccc2OC)CCC(=O)N1Cc1ccccc1
",3.4876,0.775408184944,2.5903067207426838
"O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
",2.4639,0.63267180562,2.9719367250650723
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)COc1ccccn1
",2.9582,0.844618144606,2.6250478656849303
"C[C@]1(C(=O)NCc2ccccc2)Cn2nc(-c3cccs3)cc2C(=O)N1Cc1ccc(Cl)cc1
",4.9961,0.396219388071,2.9769081821806798
"CCn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N1CCc2ccccc2C1
",2.1519,0.457745016084,2.575705279576068
"COc1ccsc1CN[C@H]1CC[C@H]([NH+](C)C)C1
",0.9119,0.83007387746,4.490827742221628
"Cc1cc(C)cc(OCC(=O)OCc2ncc(-c3ccccc3)o2)c1
",4.08064,0.6107678318509999,2.1135320054074107
"CCOc1ccc2cc([C@H]3CC(c4ccco4)=NN3C(C)=O)c(=O)[nH]c2c1
",3.2174,0.757063926379,3.0400148469431936
"Cc1noc(C)c1CCC(=O)O[C@@H](C)c1ccc2c(c1)OCCO2
",3.29964,0.769394330144,2.837425467669558
"CCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@@H]3CCCO3)C1)C[C@@H]2C(F)(F)F
",2.765,0.715204594671,4.2173237096061165
"C=CCOc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2c2nccs2)c1
",3.3664400000000003,0.395243781612,3.5203675172273265
"COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1
",2.3335,0.452265567976,2.8715509671614505
"COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
",3.91724,0.530430493649,2.2704017654999404
"Cc1cccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3C(C)C)C2)c1O
",2.91692,0.933469636505,3.6791634294443933
"COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(c1cc(OC)c(OC)c(OC)c1)CO3
",3.19922,0.403866938183,2.7406181356991244
"O=C(CN1C(=O)C=C(c2ccc(Cl)cc2)Nc2ccccc21)Nc1cccc(F)c1
",4.9174,0.6014176889580001,2.3231570381049167
"Cc1cc(C)n([C@H](C)C(=O)NCc2[nH+]ccn2CCc2ccccc2)n1
",2.23564,0.710312029948,3.603345242295701
"Cc1ccccc1[C@H](O)CNC(=O)c1cc2cccc(Cl)c2o1
",3.85802,0.739388393887,2.598960240342896
"CN(CC#N)CC(=O)N1CCNC(=O)C1
",-1.59982,0.60341747935,2.7147177341885325
"Cc1ccc(C[NH2+]Cc2ccc3c(c2)CCO3)c(N(C)C)c1
",2.25952,0.919011767022,3.17852995059335
"[NH3+]CCc1ccc(-c2nc3ccc(Cl)cc3s2)cc1
",3.4011,0.772907075491,2.4955135589091317
"COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C)c1
",1.13032,0.856405432075,4.338626008439137
"Cc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(Br)cc3)ccc12
",4.43404,0.469807399268,2.1233453183413378
"CCCOC(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S
",3.9936,0.386199063556,2.2965755902815257
"CC1=c2cccc(C)c2=[NH+][C@H]1[C@@H]1C[C@H]2CN(C)C(=O)[C@]23CCC[NH+]13
",-2.47398,0.623767642974,6.367801407114785
"COc1cccc(CC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1
",2.2435,0.939475234506,2.606489947307568
"COc1ccc(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)SC2=S)cc1
",5.9537,0.263905914327,2.244972295398119
"Cc1ccc(-n2c(SCC(=O)NC(C)C)nc3ccccc32)cc1
",3.95062,0.6916231534980001,1.9308212655284809
"CC(C)(NC(=O)CSCc1cccnc1)c1ccc([N+](=O)[O-])cc1
",3.2745,0.604437196801,2.3231618510623484
"Cc1nnc2ccc(N3CCOC(C)(C)C3)nn12
",1.04792,0.76384494391,2.7186543400190644
"COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)cc1Cl
",4.6107,0.617939554119,4.552262254118465
"COc1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1OC
",3.6294,0.8225673804350001,1.7116436598349285
"COc1ccc(CCNc2nc(-c3ccc(Br)cc3)cs2)cc1OC
",5.2444,0.547948486837,1.9880454669458736
"O=C([C@@H]1CN(C(=O)Cc2cccs2)c2ccccc2O1)N1CCCCC1
",3.0973,0.8237632535670001,2.754987013824314
"Cc1[nH+]ccn1C[C@H](C)CS
",1.17652,0.6668355463210001,5.189200330293512
"Cc1ccc(N2CCC[C@@H](Cn3cc(C(=O)[O-])nn3)C2)nn1
",-0.34338,0.788363260974,3.387980274259961
"Cc1nn(C)c(C)c1C(=O)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1
",0.53484,0.592638709222,3.481843274853758
"CCc1ccc(S(=O)(=O)CC(=O)[O-])cc1
",-0.2274,0.735741404543,2.4070838880346863
"CC[NH+](Cc1cc(F)cc(C#CCCO)c1)CC1CC1
",1.3744,0.761927708604,4.184842767409696
"CC(=O)Nc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])cc1
",4.4838,0.394839366564,2.1637528221699664
"CC[C@@H](C)NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1
",3.63884,0.872445100281,2.7818842192902054
"C[C@@H]([NH2+]CCOc1ccccc1F)C(=O)N[C@@H]1CCCc2ccccc21
",2.3502,0.748387043038,3.54412845753704
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCC(=O)N2CCCc3ccccc32)C1
",0.3306,0.7531058827429999,3.8225664729390783
"Cc1nc(CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cs1
",3.08792,0.848122642334,2.3266469556222202
"C[C@@H](CC(=O)N1CCOCC1)[NH2+][C@H](C)Cn1ncc2ccccc2c1=O
",-0.0142,0.809208279516,3.7741572558738383
"O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",3.0386,0.485869215815,3.0220740449559305
"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(C(=O)OC)cc1
",2.4967,0.654497016525,2.7441164241873928
"N#C/C(=C/c1ccc(-n2cccn2)cc1)c1nc(-c2ccncc2)cs1
",4.45498,0.485188722361,2.521207711241884
"COc1ccccc1CNc1ccccc1OCC(C)C
",4.3421,0.7861039294159999,1.7359890050475568
"CC(C)NC(=O)Nc1cccc(C(=O)N(C)[C@H]2CC[NH+](C)C[C@@H]2C)c1
",1.2116,0.775798611411,4.105659640458798
"CC1=C(CC[NH+](C)CC2(c3ccc(C)cn3)CC[NH2+]CC2)[C@@H](C)N=N1
",1.01812,0.807043737347,5.6340217275436295
"Cn1c(=O)[nH]c(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1=O
",-2.3011,0.326581916482,4.1775324366319015
"COc1ccccc1OC1CN(C(=O)c2ccc(NC(C)=O)cc2)C1
",2.557,0.906382594762,1.8686995878249952
"CC(=O)c1ccc(OCc2cn3c(C)cccc3n2)cc1
",3.42432,0.673566976046,2.060443620432169
"CCCCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1
",3.96642,0.530366745071,2.9756567594962213
"COC(=O)[C@H]1CC(=O)NN(C(=O)Nc2ccc(Cl)cc2)C1
",1.398,0.816621014568,2.9650297152242064
"O=C(CSc1nc(Cc2cccs2)n[nH]1)c1c[nH]c(C(=O)N2CCCC2)c1
",2.9961,0.463939452921,2.853550888809784
"Cn1c(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2sc(-c3ccccc3)cc2c1=O
",4.16,0.284905017698,2.4655285453981186
"Cc1oncc1C(=O)N1CCC(OCCC[NH3+])CC1
",0.23622,0.794074155402,3.118407917883492
"Cc1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Br)c1
",4.13852,0.712450432712,1.9302222004236624
"COc1ccc(F)c(N[C@]2(C[NH3+])CCC[C@@H]2S(C)(=O)=O)c1
",0.8240000000000001,0.855726465893,3.9901143455905683
"CCN1CCO[C@@H](Cn2nnc(C(=O)[O-])c2C2CC2)C1
",-0.7603,0.736217421973,3.5532850751020053
"CC[C@H](C)NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1
",3.9895,0.58455406651,2.603120141648489
"CC(C)(C)c1n[nH]cc1C[NH+]1CCC[C@@H]1C[C@H](O)c1ccccc1
",2.3782,0.789692081002,4.76727062003688
"CCN(CC)C(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl
",3.4773,0.836474785229,2.1665062162912925
"C=C(C)COc1cccc([C@]2(C)Nc3ccccc3C(=O)N2CCC)c1
",4.7921,0.7280661364650001,2.9867726025326515
"COCCCNC(=S)Nc1cccc(C)c1C
",2.6263400000000003,0.6213055470709999,1.8721628175197689
"Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@H]2C2CCCCC2)c1
",3.01852,0.8339842355220001,2.9244692703150785
"N#CC(Nc1ccccc1Br)=C1C(=O)c2ccccc2C1=O
",3.71788,0.493255694326,2.4330062355986666
"Cc1ccc(-c2ccc(C(=O)OCc3nncn3C3CC3)c(F)c2)cc1
",4.08452,0.625789057286,2.310218886553057
"CC(C)[NH+]1CCCN(C(=O)c2ccc(F)cc2)CC1
",0.9649,0.858672989356,3.585630388899609
"Cc1ccc2cccc(C(=O)N3CCOC[C@H]3C(N)=O)c2n1
",0.8695200000000001,0.905089095124,2.7915872221507807
"C[C@H](C[C@H](O)c1ccccc1)NC(=O)c1cccc2cccnc12
",3.4768,0.739839914945,2.737637484437979
"O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cc[nH]n1
",2.7774,0.54804594366,2.722413223570438
"CCCCCC[C@@H](C)C(=O)N1CC[C@H](O)C1
",2.1861,0.708743490975,2.8467209119531787
"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(N2CCOCC2)cc1
",2.16798,0.814952053779,2.8906743768869347
"Cc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccccc2OCC(=O)[O-])cc1
",1.92701,0.533592565842,2.6984594270935998
"NC1=C(Br)[C@H](C(F)(F)F)N=N1
",1.9058,0.682361937978,4.441602308315488
"COCCCn1cc(C)c(I)n1
",1.83262,0.625441010411,2.8293387642050405
"Cc1ccc(N2C[C@H](C(=O)N[C@H](C)c3cnn(C)c3)CCC2=O)cc1C
",2.65734,0.914393036711,3.0227531498447315
"Cc1ccc(C)c(OCC[C@H]2CCC[C@H]2O)c1
",3.23334,0.852702839041,2.789738319144705
"CN(C(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1
",2.8302,0.669321248186,2.2311621505962105
"C[C@]1(C[NH2+]CC[NH3+])CCCO1
",-1.6392,0.505109651274,5.710847327812122
"Cn1cc(CCSCc2ccn(-c3ccccc3)n2)cn1
",3.0817,0.648118979369,2.4217016849482977
"CC[NH+](CC)C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)C1
",2.8701,0.8122389157250001,4.2787020916381495
"CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H]1CCN(C)[C@@H]1c1ccc(F)c(F)c1
",1.9204,0.817510883846,4.20975217439545
"CN(CCCS(C)(=O)=O)C(=O)C[C@@H]1CCCc2ccccc21
",2.3897,0.807908339994,2.7893903625323446
"CCCOc1c(Br)cc(C[NH+]2CC[C@]3(CCOC3)C2)cc1OC
",2.4418,0.8164299254899999,4.7841051406379
"CCn1c(=O)n(CC(=O)c2ccccc2F)c2c(C(N)=O)nc(-c3cccs3)nc21
",2.4623,0.476685906952,2.6439690876832462
"Cc1ccn2nc(N(C)[C@H]3CCC[C@@H]3C[NH3+])nc2c1
",0.8845200000000001,0.904729357918,4.273632219290206
"Cc1ccccc1OCCN(C)C(=O)[C@H]1CCCCN1S(C)(=O)=O
",1.64632,0.7855154117859999,2.6221372735107757
"N#Cc1ccccc1NC(=O)C[NH+](Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
",0.36198,0.7766868428470001,4.162206944023526
"O=C(CCC(=O)N1CCC(N2CCCC2=O)CC1)c1ccc(Cl)cc1
",2.9163,0.750093668564,2.1220557865558405
"CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C
",3.8802,0.673801630419,3.9689166713890516
"Cc1ccc(C(C)C)c(OCC(=O)N(C)CC(=O)N(C)C)c1
",2.04382,0.8117345643539999,2.1489782643485604
"C=CCNC(=O)COC(=O)c1ccc(N2CCC(C)=N2)cc1
",1.7316,0.6463869020840001,2.4525136797674034
"CC1(C(=O)N2CCO[C@@H](C[NH3+])C2)CCCC1
",0.036000000000000004,0.743988181214,3.717882315498459
"CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@H]3C[C@H](F)[C@@]2(O)C1
",4.2289,0.683627570667,4.6320510669298685
"Cn1c(C[C@H]([NH3+])c2cccc(F)c2)nc2ccccc21
",2.2381,0.7810511923019999,3.0695427529504715
"COC(C)(C)CNC(=O)[C@@H]1C[C@H]1c1cc(F)ccc1F
",2.6095,0.8991775056579999,3.1891477891058435
"C[C@@H]1CCCC[C@H]1N(C)C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1
",0.4999,0.709297904586,3.062255491349961
"CCc1nc(CN2CCCSc3ccc(Cl)cc32)no1
",3.7878,0.836744414503,2.6156364850466094
"CCn1cc(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)cn1
",3.5235,0.730970477412,2.2918837388852022
"Cc1c(Cl)cccc1NC(=O)CNc1cccc([N+](=O)[O-])c1
",3.60722,0.634545411654,1.879397758195584
"CNC(=O)c1cc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)ccc1F
",2.9298,0.8589722011900001,2.627686725065073
"O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)[C@@H]1C[C@H]2CC[C@@H]1O2
",2.7476,0.890272103824,3.8665717391340486
"[NH3+]CCCNC(=O)c1ccc(Br)nc1
",0.2059,0.613859256413,2.9403870945678765
"Cc1cccc(Cc2cccc([C@H]3CCC[NH+](CC(=O)N4CCCC4)C3)n2)c1
",2.36552,0.868071174412,3.9743619273701882
"CC(C)CNC(=O)Cc1csc(-c2cccs2)n1
",3.1863,0.9003144150210001,2.1854606748606926
"COc1ccc(C2(CNC(=O)CC3CCC3)CCOCC2)cc1
",3.0498,0.866993319754,2.2706551575892195
"Cc1nn(-c2ccc([O-])nn2)c2c1[C@H](c1ccc(-c3ccccc3F)o1)CC(O)=N2
",3.56702,0.5450547965470001,3.86491145070585
"NS(=O)(=O)c1ccc(CCNCc2cccc(F)c2)cc1
",1.8054,0.805030079834,1.7798556152170466
"O=C(CSCC(F)(F)F)Nc1[nH]ncc1-c1ccc2c(c1)OCO2
",3.0394,0.848579493178,2.7929092745782533
"CC1CC[NH+](CC(=O)NCCO[C@@H]2CCCC[C@H]2C)CC1
",1.0127,0.728841789596,4.352009203890163
"C[C@@](O)(CNC(=O)C(=O)Nc1ccc(F)c(F)c1)c1ccco1
",1.5202,0.7507866264949999,2.9891043823547303
"N=C1S/C(=C2/C([O-])=Nc3ccccc32)C(=O)N1c1nccs1
",1.97287,0.8149119534479999,3.4153211593845594
"CC(=O)N1N=C(COc2ccc(Cl)cc2Cl)O[C@H]1c1ccccc1Cl
",4.9166,0.701829025397,2.9596261752278696
"COc1ccnc(NNC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1
",1.936,0.742568419076,3.456243243366064
"COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ccon3)[C@H]4C2=O)c1
",1.6238,0.6802433210079999,5.0572608863214095
"O=C(OCc1cnn(-c2ccccc2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",3.7377,0.35021548432800004,2.2107561303124332
"CC[C@@H](Oc1ccccc1F)/C([O-])=N/c1nc2ncccn2n1
",1.5113,0.531029103676,3.6275400466903953
"CN(Cc1cnn(C)c1)C(=O)NCc1coc(-c2ccccc2)n1
",2.4167,0.781471025741,2.371150529742525
"CN(Cc1ccc(N(C)C)cc1)C(=O)[C@H]1Cc2cc(F)ccc2O1
",2.8538,0.858774289451,2.654366184897896
"CCNC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCN(c3cc(C)cc(C)c3)C2=O)c1
",3.35316,0.7505797683069999,2.6971020309021227
"Cn1cnc2cc(OC(=O)CCc3ccccc3)ccc21
",3.1115,0.53759570346,1.9881863694863924
"CCN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)ccc21
",4.43182,0.504797435727,2.8129209244759785
"C[C@H](CC[C@@H]1CCCO1)NC(=O)c1ccccc1N1CCOCC1
",2.6007,0.867498780442,2.8650892665688925
"CC[C@@H](C)[C@@H](Nc1cncc(-n2nc(C)cc2C)n1)C(N)=O
",1.59104,0.8514657846629999,3.396710479106289
"CCOC(=O)CSc1cc2c(cc1Cl)[C@@H](O)C(=O)N2
",1.9807,0.660299688252,3.1254842629645863
"C[C@@H]1C[C@H]([NH3+])CN(C(=O)c2ccc([N+](=O)[O-])s2)C1
",0.7488,0.645357164552,3.9585252323698463
"C[C@H](O)c1ccc(N2CCN(C)C(=O)C2(C)C)c(F)c1
",1.936,0.905250101604,3.1264728576025216
"O=C(Nc1cc(-c2cc(Cl)cc(Cl)c2)[nH]n1)c1c[nH]c2ccccc2c1=O
",4.4773,0.454007854906,2.392426461338521
"Fc1cc(F)cc(N[C@H]2CCCC[C@H]2[C@@H]2CCC[NH2+]2)c1
",2.6613,0.8726189215219999,4.325826977017954
"C[C@H]1CCC[C@@H](NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)[C@@H]1C
",3.3606,0.739078309984,3.593333491009652
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(C)Cc2c(F)cccc2Cl)cs1
",5.292000000000002,0.469038907437,2.5920954613096203
"COCc1cccc(Oc2cccc(C(C)=O)c2)c1
",3.8279,0.7389023002480001,1.7090822768578509
"C[C@H](NC(=O)N1CC[C@@H](C)[C@@H](O)C1)c1cccc(-n2cncn2)c1
",1.7406,0.905168904856,3.379297543113804
"COc1ccc(CCCCC(=O)N2CCOC[C@H]2C2CC2)cc1
",3.0454,0.717398548211,2.6061239627743102
"CN(Cc1cccc(C#N)c1)C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",3.63198,0.872672528817,2.665081209031669
"CCC(=O)Nc1cc(NC(=O)/C=C/C(=O)[O-])ccc1C
",0.58812,0.782673074022,2.429433744109387
"CC[C@@H](C)NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1
",3.7556,0.788785488451,2.8874527520620745
"COC(=O)c1sc(NC(=O)c2oc3ccc(OC)cc3c2C)nc1C
",3.55364,0.698512406241,2.235104078986007
"Cc1ccc2ncc(C(=O)Oc3ccc(C#N)cc3F)n2c1
",2.8727,0.534151383288,2.4843531338616955
"CN(Cc1ccc(F)c(F)c1)C(=O)c1ccn(-c2ccc(F)cc2)n1
",3.5618,0.707629344334,2.131584642770049
"O=C([O-])/C=C/c1ccc(OCCSC2COC2)cc1
",0.9605,0.557424203384,2.9161694563450293
"COc1cc(OC)c(NC(=O)Cn2nc(SC)c(S(C)(=O)=O)c2N)cc1Cl
",1.9,0.6364352358300001,2.628618269530328
"Cc1ccc(-n2ncc3c(=O)n(NC(=O)[C@@H](C)Oc4ccccc4)cnc32)cc1
",2.42822,0.566032016179,2.784934628214448
"C[C@H]1CN(CC[NH2+][C@@H]2CCCC[C@H]2C)C[C@@H](C)O1
",1.2377,0.828450622606,4.573489730638166
"Cc1cscc1C[NH2+]Cc1cccc([N+](=O)[O-])c1C
",2.53674,0.672961320598,3.530227753393893
"O=C(CCC(=O)N1CCN(c2ncccc2F)CC1)N1CCOCC1
",0.5083,0.8074549138570001,2.2047300823304887
"COC(=O)NC(C)(C)C(=O)Nc1cnn(-c2ccccc2F)c1
",2.0845,0.906861094505,2.4080123004463623
"CCOc1ccc(NC(=O)[C@H](C)Nc2cccc(N(C)C(C)=O)c2)cc1
",3.5071,0.779230916799,2.4652075603830195
"C[C@H]1[C@H](C)CCCN1C(=O)NC[C@@H]1CCCO1
",1.9954,0.805913479646,3.2272525313715805
"Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1
",2.9792,0.902349219641,1.9914813117914552
"COCCN(Cc1cccnc1)C(=O)NC[C@@H]1CCC[C@H](C)C1
",3.0659,0.8302110595859999,3.0175020697185406
"O=C(Nc1ccccc1)[C@@H]1CCC[NH+]1Cc1nnnn1C1CC1
",0.194,0.847007690168,4.1168904425397495
"C[NH+](C)Cc1cc(CNC(=O)N2C[C@H]3CCCC[C@H]3C2)ccc1F
",1.8018,0.871668998946,3.778886667991
"O=C(Nc1ccc(Cl)cc1F)C(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21
",3.2622,0.7961647223370001,3.2608250919915247
"O=C(NN1CCOCC1)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)[O-]
",-1.0719,0.699750188909,4.988549036675011
"COC(=O)c1ccccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1
",3.4176,0.647787016442,2.465014146286737
"COc1ccc([C@@H](NC(=O)c2cc(C#N)cn2C)c2nccn2C)cc1
",2.15828,0.7674176119930001,2.947883877558993
"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3n[nH]c4ccccc34)C2)nc1
",2.75722,0.7443997762219999,2.6859550682603395
"CC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1nc(C(C)(C)C)n[n-]1
",-0.2251,0.785497917027,5.006740083011042
"CCCCN1C(=O)CC[C@H]2CN(C(=O)c3c[nH]c(=O)[nH]3)CC[C@H]21
",0.9562,0.878204017844,3.4142991434140764
"Cc1cccc(NCc2cn(C)nc2-c2ccccc2)[nH+]1
",2.82172,0.792466448167,3.129754087014768
"CCOc1ncccc1C(=O)Nc1c(C#N)cnn1C
",1.33778,0.915236168313,2.4112201909958326
"COc1ccc(NC(=O)NCC2CCN(c3nsc4ccccc34)CC2)c(OC)c1
",4.3516,0.587111545135,2.3339435287594115
"CCc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)cc1
",2.077,0.7155852061519999,2.109148373065029
"C[C@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)C(C)(C)C[NH+](C)C
",-1.0896,0.520974439761,5.5119213706624945
"COc1cccc([C@@H](O)CNC(=O)NC[C@H](C)c2ccc(F)c(F)c2)c1
",3.1097,0.697952699268,2.8671319959985784
"NC(=O)Cc1ccccc1NC(=O)C(=O)N[C@@H](c1ccccc1)C1CC1
",1.9204,0.6971659823180001,2.592908324345085
"CCCNC(=O)CN(C)c1ccc([C@H](C)O)c(O)c1
",1.4079,0.7352247669699999,2.7850216977017936
"O=C(OCc1nc2ccccc2n1C(F)F)c1ccc([N+](=O)[O-])o1
",3.2896,0.395302883867,2.542958177124348
"CCOc1cc(C[NH+](C)Cc2cc(C)on2)cc(Br)c1OC
",2.3677200000000003,0.8138282040379999,3.7954768694680334
"COCCOc1cc(C)ccc1NC(=O)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C
",2.89962,0.597586810719,3.1424779389946846
"C[C@H]1CCCC[C@H]1NC(=O)CO/N=C/C(=O)Nc1ccccc1Br
",3.0849,0.566021192875,3.131654315049822
"CC1CCC(N(C)c2cc3c(cc2Cl)[C@@H](O)C(=O)N3)CC1
",3.3404,0.864587608074,3.2974925799456933
"CCOC(=O)c1[nH]ncc1CN1CCO[C@H](COC)C1
",0.4336,0.7793033536220001,2.99115408898286
"Cn1ncnc1CCNC1=NS(=O)(=O)c2ccccc21
",0.0963,0.889107768487,2.6597983864845554
"S=[P@@]1(N2CCOCC2)C2=C(CCC2)C2=C(CCC2)N1c1ccccc1
",5.0243,0.648941888294,3.843241417283111
"CCC1(CNC(=O)c2cc(Cl)c(OC)c(OC)c2)CCC1
",3.6673,0.848273753198,2.2390517175981604
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",3.2905,0.515719241175,2.8510196375942005
"CC(C)N(C)C(=O)/C=C/c1cccc(C#N)c1
",2.43828,0.745528396486,2.3338849764893865
"CCc1cccc(NC(=O)CSc2nc3ccc(C)cc3c(=O)n2C)c1
",3.53512,0.540428109582,2.0080716390948505
"CCCc1c(C[NH2+]C)cnn1-c1cc(C)ccc1C
",2.13484,0.8789521437100001,3.1480948070949104
"CCC([NH3+])(CC)c1nc(C2CCCCCC2)no1
",2.7646,0.8331040495250001,3.2872371454489286
"CCNC(=O)c1csc(Nc2ncccn2)n1
",1.4264,0.865185425586,2.2721648549959705
"CC[C@H](C)N(C)C(=O)N[C@@H](C)Cn1cc[nH+]c1
",1.1306,0.833095602954,4.568355543224972
"CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C([O-])=NC1=S
",1.8568,0.496497521805,2.817757200105895
"NC(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
",3.9986,0.516253178573,2.2310303153022364
"Cn1c(CCNC(=O)[C@H]2CCC[NH+](Cc3cccc(F)c3)C2)nc2cc(F)ccc21
",2.0053,0.652965593456,3.932970904210496
"CC(C)c1ccc([C@@H](NC(=O)CCn2ccccc2=O)C(C)C)cc1
",3.8753,0.8046915496979999,2.58844728368463
"Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(N3CCOCC3)cc2)c1C
",3.68572,0.648038915438,2.1742632245752844
"CCn1c2ccccc2c2cc(NC(=O)c3ccc(=O)oc3)ccc21
",4.0199,0.594089386411,2.1100300823304874
"CC[C@H](CO)n1cnc2sc3c(c2c1=O)CCCC3
",2.2802,0.938613803606,3.0061904759823377
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccsc1
",3.3187,0.853225714208,3.212641448779501
"C[NH+](Cc1ccc(C(=O)[O-])cc1)[C@H]1CC(C)(C)OC1(C)C
",0.4109,0.892902116971,4.717251621472582
"CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCCC2)N2CC[NH+](C)CC2)cc1
",0.5792,0.464933532256,3.61460869759868
"CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)c1
",2.8527,0.375148085574,2.5220272974439464
"CCc1ccc(Nc2nn(-c3ccccc3)c3c2C(=O)CCC3)cc1
",4.6973,0.72035219186,2.1864845343852832
"C=CCC[C@H](C[NH+]1C[C@H]2CC=CC[C@H]2C1)Oc1ccnc(C)n1
",1.97952,0.7865592142290001,5.1356422129614785
"CC(C)(C)NC(=O)CNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
",3.145,0.469908706097,2.125631297695456
"C[C@@H]1CN(C[C@@H]2CCC[NH+]2Cc2cccc(O)c2)C[C@@H](C)O1
",1.0487,0.884900501469,4.692679626926738
"CCc1nn(C)c(OC)c1CNc1nc(C(C)C)ns1
",2.5781,0.8849302241150001,2.9807669842026265
"CC[NH2+]Cc1cncc(N2CCC[C@@H]2C(C)C)n1
",1.1847,0.862791280518,4.078304017273265
"Cc1cc(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c(C)[nH]1
",2.47024,0.7494326662340001,2.4591791960507567
"O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
",0.9606,0.870298756133,2.9584758809130967
"C[C@H](Nc1ccc2c(c1)CC(=O)N2)C(=O)NC1(C#N)CCCCC1
",2.32428,0.7923429184849999,3.075367549117523
"COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc12
",2.1526,0.449932244341,2.5911182824467858
"CC[C@H](C)C(=O)Nc1cc(Cl)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1
",4.6338,0.6507305818810001,2.5347180001974063
"O=c1sc2c(n1Cc1cnc(Cl)s1)CCCCC2
",3.3369,0.7828208801019999,2.8772885029149915
"CCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc3ncccc3c2)cc1
",3.4494,0.6661722936159999,2.4222282335565812
"CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1
",4.6383,0.608608931575,1.8541000446626652
"CCCCn1nccc1NC(=O)CSc1nc(C)n[nH]1
",1.84052,0.7657424043559999,2.802683406727469
"C[C@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1C(F)(F)F
",3.6317,0.822385600464,3.1684644328918354
"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
",1.8539,0.685165543192,2.5794497107223027
"Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2[C@H]4CC[C@H](C4)[C@@H]2[C@H](c2cccc(C(=O)[O-])c2)N3)no1
",4.03712,0.566309414198,5.559609001947499
"CC[C@@H](NC(=O)C[C@H]1C=CCC1)C12CC3CC(CC(C3)C1)C2
",4.4539,0.714362162085,4.687298513956162
"Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C2CC2)c1C
",4.4111400000000005,0.601253140983,2.691288999223696
"CC(C)[C@@H](CS)CN1CC[NH+](C)C[C@@H]1c1ccccc1
",1.76,0.7915800681540001,4.545715069098286
"Cc1nc2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc2n1-c1ccccc1
",4.28912,0.431300578634,2.715335968679895
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1
",0.2421,0.4528699607940001,4.252310631302377
"O=C([O-])c1cc2n[nH]cc2cc1[N+](=O)[O-]
",-0.1654,0.558587186441,3.5231136066087947
"C[C@@H](CC1CCCCC1)C(=O)NCC(=O)N1CCCC1
",2.3315,0.841062577113,2.597947611250069
"CCOc1ccc(/C=C/C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1OC
",4.0046,0.188538910252,2.3402204770767803
"CC(C)CNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccs1
",2.4298,0.926828087815,3.1868724977305503
"O=C(NCc1nccc2ccccc12)c1c(Cl)cccc1Cl
",4.4716,0.7358527188259999,2.005688192351592
"COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1cc(-c2ccccc2)ncn1
",4.9249,0.4500889394,2.544090571218918
"O=C(CSc1nc2ncccc2o1)NC1CCCCC1
",2.7638,0.872338326918,2.291857125248022
"Cc1cccc(OCC[NH+](C)Cc2noc(C)n2)c1
",0.78014,0.849432745096,3.7657853477772094
"O=C(NC[C@@H]1CCCO1)Nc1nnc(C(F)(F)F)s1
",1.8574,0.8981533791859999,2.92359091139598
"CS(=O)(=O)[N-]c1ccc(NC(=O)N(Cc2ccncc2)C2CC2)cc1
",3.2429,0.842881598775,3.0344013460667516
"CC(C)N(C(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1
",3.8448,0.758133642148,2.32942825954032
"CCOC(=O)c1cnn2c1ncc1c(=O)n(-c3ccc(F)c(F)c3)ccc12
",2.4883,0.517437106471,2.5280676622428806
"Cc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1
",4.76622,0.411662964844,2.4340298236362106
"COc1ccc(Nc2ccccc2NC(=O)c2cc(OC)cc(OC)c2)cc1
",4.7083,0.595606882337,1.8381856215857404
"CCC[C@@H](CC)n1c(CCCl)nc2c(OC)ncnc21
",3.3674,0.721154304598,3.323384525651456
"CC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCC[C@H](C)C1
",0.6044,0.738113957775,4.913357390117703
"CNC(=O)Cc1noc(CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)n1
",1.09828,0.733128154456,2.5949552710121133
"COc1ccc(C[NH+]2CCCN(C(=O)Cc3ccccc3F)CC2)cc1
",1.6942,0.89082607841,3.4496913296137883
"COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(C)(C)C
",3.6037,0.8967234534280001,2.045425664879064
"Cn1cnc(C[NH2+]Cc2cccc3[nH]ccc23)n1
",0.56,0.7154735144140001,3.593258096528924
"CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2Cl)C1
",2.9936,0.8830243240000001,2.5512695050291936
"C[C@@H](C[NH3+])[C@H](O)c1c(F)cc(Br)cc1F
",1.6387,0.876361519099,4.091324678593272
"CCS(=O)(=O)[C@@H](C)C(=O)N(C)C1CCCCC1
",1.6007,0.778943241245,2.916978883529147
"CC(C)[NH2+]Cc1cn(C)nc1-c1ccc2c(c1)COC2
",1.5891,0.926456624238,3.450666402678888
"Cc1cc(N2CCN(c3ccccc3)CC2)n2nc(-c3ccco3)nc2n1
",3.01932,0.5535870963480001,2.3976761541457137
"CCc1ccc(C(=O)N(CCC#N)CC2CC2)cc1
",3.01488,0.77656009229,2.048950540041208
"CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CC[S@@](=O)C(C)(C)C2)c1C
",2.24824,0.856955967868,3.946629971816444
"O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
",3.5462,0.6767215527339999,2.661823220145098
"O=C(Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
",3.4595,0.358079675256,2.2427719512902247
"CC(C)CC[NH+]1CCC(CNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)CC1
",0.3899,0.6347793170570001,4.1110050763267685
"C[NH+](C)C[C@H]1CCCCN1C(=O)CCl
",-0.2492,0.6732467355930001,4.086292968352387
"C[NH2+][C@H](C)c1ccc(N(C)C2CCCC2)c(F)c1
",2.4587,0.8706436920039999,3.588885266142043
"COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)ccc2OC)N1
",2.9618,0.688175068057,3.073395351489822
"CCn1nc(C)c2c1N[C@@H]1COC[C@@H]1C(=O)N2
",0.59042,0.7627039514630001,4.254886396067781
"C[C@@H](CC(=O)N(C)Cc1nccn1Cc1ccccc1)c1ccc(F)cc1
",4.2227,0.6035043795489999,2.5961431186714647
"COc1ccc(F)cc1NC(=O)c1cc(S(C)(=O)=O)ccc1C
",2.79852,0.925195312221,1.814017936745545
"Cn1ncc(C#N)c1NC(=O)c1cc[nH]n1
",0.26718000000000003,0.7697955215369999,3.1014807830406403
"Cc1cccc(CN(C)C(=O)c2c(N)cnn2C)n1
",0.97792,0.903704027946,2.4620761624594287
"CC1CC(NC(=O)Cc2csc(-c3ccoc3)n2)C1
",2.8603,0.926897317012,2.5513130460886195
"O=C(C[C@H](O)c1ccccc1)N1CCO[C@@H](c2nccs2)C1
",2.1667,0.941347806699,3.2050530271832134
"CN(Cc1cccc(Cl)c1)C(=O)c1nc[nH]n1
",1.7303,0.909420057646,2.7255031203020956
"CC(C)c1nc(Nc2cccc(C(=O)[O-])c2)cc(-c2ccncc2)n1
",2.7691,0.767436447907,2.6559907811387227
"C[C@@H]1CCCN(C(=O)CNc2ccc(Br)cc2)C1
",3.1195,0.917922516868,2.3363411213456637
"CSc1nccc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1
",3.0027,0.591204917048,3.1516668126989567
"CC(C)[C@@H](C)NC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
",2.3588,0.871531801374,2.7420673505742617
"Cc1cc(=O)n2nc(N[C@@H](C)c3ccc4c(c3)CCCC4)sc2n1
",3.51132,0.77444268266,2.972974001999677
"COc1ccc([C@@H](CNC(=O)NCc2csc(C)n2)[NH+](C)C)cc1
",1.14512,0.711254396716,3.491403383520169
"CC[C@@H](CCO)CNC(=O)[C@H](C#N)c1ccccc1
",1.81858,0.790445458128,3.0404220596385354
"Cc1cccc([C@H]2CCCN2C(=O)C(=O)Nc2cccnc2N2CCOCC2)c1
",2.52882,0.808778814991,2.8248844759570666
"Cn1cc(CNC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)cn1
",4.5821,0.591561584448,2.7752385271465414
"CCOc1ccccc1C[C@@H]1C(=O)Nc2ccc(C)cc21
",3.67212,0.90311628628,2.6085366913515284
"COc1ccc(N2CCC(NC(=O)N[C@@H](C)c3cn(C)nc3C)CC2)cc1
",2.76632,0.8430066892579999,2.6874966440934127
"O=C1c2ccc(Br)cc2C(=O)N1CC(=O)N1CCc2ccccc21
",2.6344,0.7448766548800001,2.1011065596461265
"O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1CC(=O)N(Cc2ccco2)C1
",4.0416,0.645515355873,3.9691839404084868
"Cc1nn(-c2cccc(Cl)c2C)c2c1[C@@H](C(=O)c1cccc3ccccc13)CC(=O)N2
",5.60444,0.420082133126,3.1348473339623166
"COCCCNC(=O)[C@H]1COc2ccc(NC(=O)c3ccccc3F)cc2C1
",2.7818,0.713476823952,2.5676460001974064
"O=C(N[C@H]1CCOc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
",2.1002,0.8222934273450001,2.7009818942014743
"C[C@H]1CCC[C@@H](C)C1NC(=O)N(C)CCc1ccccn1
",3.0902,0.914046608987,3.3599139082943528
"Cc1nc(CNC(=O)Nc2cc(-c3ccco3)ccc2F)c(C)s1
",4.48074,0.700600319259,2.4593757904153577
"Fc1ccc(CN(C(=S)Nc2ccccc2)C2CCCC2)cc1
",4.9673,0.7643500942470001,1.904266294213789
"COC(=O)NCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1
",2.55212,0.904183293257,2.0599062071237046
"C[C@@H]1CCCC[C@H]1OC/C([O-])=N/S(=O)(=O)Cc1ccccc1C#N
",1.7421799999999998,0.579115001326,3.832552245082916
"C[C@H](NC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32)c1cccc(S(N)(=O)=O)c1
",3.2591,0.7233122648829999,3.4456479610875546
"CCCCC[C@@H](C)NC(=O)c1cc(C2CC2)nc2onc(C)c12
",4.10722,0.75138718207,2.8439490938931917
"Fc1ccc(-c2noc(CCCn3ccnn3)n2)c(Cl)c1
",2.7534,0.720705670162,2.490581577557011
"COc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2occc12
",1.1588,0.849432603823,2.2789455422046028
"Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH+]c1
",1.1338,0.932011785719,3.0749090037430635
"Cc1ccc([C@@H]2[C@H](C(=O)N[C@@H](CC[NH+](C)C)c3ccc(Cl)cc3)CCC(=O)N2C)cc1
",2.95002,0.6858304147069999,3.9204316701280564
"Cc1cc(SCC(=O)N[C@H](C)C(=O)N(C)C)nc2ccccc12
",2.22822,0.855793815019,2.6387527340030825
"[NH3+][C@]1(Cc2ccc(O)cc2)CCOC1
",0.3357,0.7289441516490001,3.625622502765343
"COc1ccc(C(=O)NC[C@H]([NH3+])c2ccccc2)cc1O
",1.1138,0.7798092021999999,2.8446851528899906
"C[C@H]1COC2(CC[NH+](Cc3ccc([S@@](C)=O)cc3)CC2)O1
",0.7343,0.910097996627,5.2391322748095215
"Cc1ccc(C(=O)N2CCN(C(=O)CNc3cccc(C)c3C)CC2)cc1F
",3.14746,0.870450709858,2.05380813637864
"CC(C)Cc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1
",2.6724,0.819032698732,2.71541491263093
"O=C(Cn1nnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12
",2.2851,0.555399990395,2.2106514056250037
"CCCC[C@H]1N=NC(=S)O1
",2.27,0.591470543111,4.504046613419048
"C[C@H]1CCCN(C(=O)Nc2cc(C(=O)N(C)C)ccc2F)CC1
",3.1814,0.896190376768,2.4306758109261613
"CCC[NH2+]C[C@@]1([C@H](C)CC)CCOC1
",1.4126,0.6513351381120001,4.9932011395643325
"c1ccc2sc(CCC[NH2+]Cc3ccc(-n4cncn4)cc3)nc2c1
",2.5732,0.5200440616600001,3.064913390022797
"CCC(=O)Nc1cccc(C(=O)N[C@H](CC)c2ccccc2OC)c1
",3.9248,0.775582856441,2.2954776037992968
"Cc1cc(C)cc(C2=CCN(C(=O)c3cnn(-c4ccccn4)c3C)CC2)c1
",4.12206,0.668408221775,2.497279852354969
"CC(=O)c1c(N=[N+]=[N-])c2cccc3c2n(c1=O)CCC3
",3.0921,0.357842176345,2.9763781580288
"Cc1cc(C(=O)N2CC[C@@H](C)[C@H](O)C2)nc2c1c(=O)n(C)c(=O)n2C
",-0.21648,0.7956836168670001,3.330729345467013
"Cc1nc2ccccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",2.75632,0.6451360279630001,2.188044935120306
"CCOc1ccc(CSc2nncn2-c2ccccc2)nc1
",3.3533,0.64111030937,2.1963751915062826
"O[C@@H](c1ccc(Cl)cc1)[C@@H]1C[NH+]2CCN1CC2
",-0.0439,0.797093763321,5.209334860216512
"Cc1noc(C)c1NC(N)=O
",0.78204,0.638709533187,2.3410337580478924
"Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCc3ccncc3)c2c1
",3.93022,0.582584033217,2.082335893678332
"O=C(CCn1ncc(=O)c2ccccc21)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.7291,0.8756195991429999,4.038590284971773
"COCCN(CCC#N)S(=O)(=O)c1ccc(Br)s1
",2.06138,0.755775671256,2.5898628357250395
"CCc1nc(Oc2cccc(F)c2)c2oc3ccccc3c2n1
",4.8698,0.518024596221,2.340196948633995
"COc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
",0.8058,0.720023838855,2.1853035706769486
"COc1cc(C[NH+]2CCC[C@@H]2c2cccc(C)n2)cc(OC)c1OC
",2.33582,0.875443372994,4.047332453437454
"COc1ccc(CCNC(=O)c2ccc(-c3nc4ccccc4n3C)s2)cc1OC
",4.2915,0.463568598536,2.2220897751353266
"CC(C)Oc1cccc([C@@H](C)[NH2+]Cc2ccc(F)c(F)c2)c1
",3.5766,0.8458662651629999,3.3583946500481066
"CC1([C@](C)(O)c2ccc(F)c(F)c2F)CC1
",3.1115,0.763875184243,3.371534097862437
"O=C(NCCc1ccccc1)C(=O)Nc1ccc(Cn2cncn2)cc1
",1.6238,0.667759792685,1.9800217971559688
"CS(=O)(=O)c1ccccc1C(=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1
",2.8658,0.578531791668,3.0501120768440977
"C[C@H]1C[C@H]1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
",2.6512,0.919721222147,2.9657040888054786
"CCCc1cc(C(=O)N2CCCC[C@@H]2c2ccn(C)n2)[nH]n1
",2.4631,0.942442598838,3.24295170283139
"CC(C)(C(=O)OC[C@H]1CCCCO1)S(=O)(=O)c1ccc(Br)cc1
",3.1137,0.695438416075,2.8604604263107745
"COc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2F)c2ccccc2)cc1
",3.2777,0.663788873851,2.995899446958564
"O=C(NCCCOC1CCOCC1)Nc1cncc2ccccc12
",2.942,0.79207212317,2.334620452960765
"COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(N)=O
",2.2483,0.873594223785,1.8085687418021408
"Cc1nc(CN(C)C(=O)[C@H]2CCCCC[C@@H]2[NH3+])n[nH]1
",0.26232,0.787504826497,3.97844934556016
"COc1cc2c(cc1OC)[C@@H](CCCO)[NH2+]C(C)(C)C2
",1.4155,0.8662487582549999,3.790508936240865
"CCOC[C@@H]1CCCN(C(=O)c2cccc(CS(C)(=O)=O)c2)C1
",2.1199,0.799322490288,2.6126620746624236
"Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1C1CC1
",2.88632,0.646483707558,2.4331633771975483
"COc1ccc2c(ccn2CCNC(=O)CNC(=O)c2cnccn2)c1
",0.9861,0.669340594981,2.2735076433098147
"NC(=O)c1c(F)cccc1N1CC([NH3+])C1
",-0.6449,0.709829533287,3.012455041880841
"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O
",2.385,0.922709658132,3.896674065444051
"Cc1cnc([C@@H](C)NC(=O)C(=O)Nc2c(F)cccc2F)s1
",2.54562,0.8505006457850001,2.88383104349073
"COc1ccc(OC)c(C[C@@]2(NC(=O)c3ccccc3)N=C3C=CC=CN3C2=O)c1
",2.6968,0.800780822711,3.282039894355224
"Cc1cc([C@](C)(O)c2cc(F)cc(F)c2)cs1
",3.59052,0.846357188916,3.178394401923794
"CC1(C)CNC(=O)c2nc(-c3ccc(N4CCCC4=O)cc3)[nH]c2C1
",2.5156,0.8818216408580001,2.7397210086576815
"CSC[C@@H](C)NC(=O)N1CCC[C@H](NC(=O)C(C)C)C1
",1.6841,0.818625416005,3.1642888147468664
"CN(C)C(=O)CCNC(=O)Nc1ccccc1N1CCCC1=O
",1.4132,0.8700412493170001,2.1138128498969118
"Cn1cc([C@H]2C[C@H]2C(=O)N2CCC(CN3CCOCC3)CC2)cn1
",1.0944,0.8392534100560001,3.2260308050304296
"Cc1nc(-c2ccc(NC[C@H]3CC[C@@H](C(=O)N(C)C)O3)nc2)[nH]c(=O)c1C
",1.49644,0.8340844344089999,3.607636622219093
"O=[S@](Cc1nnnn1-c1ccccc1)c1ncccc1Cl
",2.0185,0.738862255478,3.1042801087537986
"CNS(=O)(=O)c1ccc(N[C@@H](C)CCc2cccn2C)nc1
",1.7614,0.8203247335639999,2.9853838051552963
"CC(C)NC(=O)N[C@H]1CS(=O)(=O)Cc2ccccc21
",1.3637,0.869100979559,2.9791384049764216
"C[C@H](O)CNC(=O)c1cc(OCC(F)(F)F)c2ccccc2n1
",2.2865,0.8849206992149999,2.6918428438931934
"COc1ccccc1[C@@H](C)[NH2+]CC1CCCCC1
",2.8999,0.8445660072390001,3.326190390402397
"O=C(NN1CCOCC1)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21
",0.6198,0.8818195914910001,3.3873657675678266
"CN(C)c1ccc([C@H](O)CNS(=O)(=O)/C=C/c2ccccc2)cc1
",2.3763,0.808037417816,2.7110775511435907
"O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12
",3.8934,0.560958736162,2.482698186435373
"COCc1nc(C)c(C(=O)N(C)CCC(=O)OC)s1
",1.23302,0.744561169072,2.4213530159227066
"Cc1cc(NC(=O)[C@H](C)Sc2ccc(O)cc2)on1
",2.80792,0.83562990933,2.700414423732701
"C/[NH+]=C(/NCc1cc(C#N)ccc1F)N[C@H]1C[C@@](C)(OC)C1(C)C
",0.64658,0.568931504799,4.42833418626458
"CC[C@@H]1c2ccsc2CCN1C(=O)[C@H](OC)c1ccccc1
",3.9716,0.824549440169,3.0583352043810135
"CCN(CC)C(=O)C[C@H](C)[NH2+]C1CCN(C(=O)NC2CCCCC2)CC1
",1.7035,0.7247574387029999,3.624270389677013
"COc1cc([C@@H](O)[C@H](C)[C@H](C)C(=O)[O-])cc(OC)c1OC
",0.7679,0.812736507728,3.6122466853478095
"O=C(Nc1ccc(F)cc1Cl)N1CCCCCC1
",3.887,0.7981204463510001,1.7554235707882953
"CSc1ccc(CN2Cc3ccccc3C[C@@H]2c2nnc(C)o2)cc1
",4.39952,0.6240707724319999,2.8974160563056963
"C[C@@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccncc1
",2.7619,0.9006358737190001,2.9936447270611986
"CNS(=O)(=O)c1ccc(C)c(C(=O)NCC[C@H](O)c2ccccc2)c1
",1.75662,0.704470695429,2.4623549759923207
"C[C@@H](NC(=O)C[S@](=O)C1CCCCC1)c1ccc(Cl)c(Cl)c1
",4.252,0.816703273416,3.1874324841504245
"Cc1nccn1-c1ccc([C@@H](C)[NH2+]C[C@H](O)C2CCOCC2)cc1
",1.59262,0.8528879601870001,3.980179290458045
"Cc1cc(C)cc(C2=CCN(C(=O)C[C@H]3C=CCC3)CC2)c1
",4.2754400000000015,0.731230293538,3.0631780764577643
"O=C1[C@H]([NH+]2CC[C@H](CN3CCOCC3)C2)CCN1c1c(F)cccc1F
",0.3071,0.8527337932510001,4.456876246686993
"Cc1cc(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)c2c(C)nn(C)c2n1
",1.83454,0.8075277353470001,4.5070530540852145
"CCOc1ccc(Br)cc1S(=O)(=O)N1CCCc2ccccc21
",3.9893,0.757852878848,2.0725305422046034
"CCCc1cc(NC(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)n(C)n1
",1.5071,0.7179822691069999,4.206511999403693
"CC[C@@H](C)NC(=O)NC1CCCCC1
",2.4168,0.718162162666,2.2869292187416743
"CC(C)(C)c1ccc(OCCNC(=O)/C=C/c2ccncc2)cc1
",3.5875,0.636275432399,2.0891174193746327
"CCC[C@@H](CC)[NH+]1CC[C@H]([NH2+]C)[C@H](C)[C@@H]1C
",0.4401,0.6957329390270001,6.222189025968976
"C[C@H]1C[C@@H](c2ccc(F)cc2)C[NH+]1[C@@H](C)C(=O)NC(N)=O
",0.1698,0.7620465571070001,4.435632047488518
"CN(C)c1ccccc1C(=O)N1CCO[C@@H](c2cc3cc(F)ccc3cn2)C1
",3.6536,0.678382705936,2.9943446540435605
"CCC[C@]1(C(=O)[O-])CCN(C(=O)c2cccnc2C)C1
",0.77232,0.826835825852,3.23534613903807
"CSCC[C@H](C)NC(=O)N(C1CC1)[C@H](C)c1ccccc1F
",4.2023,0.7827116768600001,3.2154827867985976
"Cc1ncc(CN2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)cn1
",1.48862,0.78826061927,2.735649550191395
"CC(C)C[NH2+]CC[C@](C)(O)Cc1cc(F)cc(Br)c1
",2.4912,0.738592720627,4.055881426208583
"Cc1ccc(NC(=O)c2cc(-c3cccnc3)on2)cc1C
",3.60574,0.780460599416,2.00651017037357
"NC(=O)C1(CNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CCOCC1
",0.0264,0.772818059196,3.15252808824443
"COc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl
",3.5311800000000004,0.34322319764200004,2.4567560653727227
"O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1
",3.0335,0.7970287130779999,1.93970890734308
"CN1CC[C@H](NC(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)C1=O
",2.0812,0.8817196819249999,3.635211649078285
"CN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",4.316,0.669270786761,2.0471691950255
"Cc1nc(C)c(C(=O)N[C@H](C)CC(=O)Nc2cccc(N3CCCC3)c2)o1
",3.03874,0.806867805147,2.8267798424739787
"CCC[NH+]1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1
",1.5004,0.905712656755,3.4051723900227966
"C[C@H]([NH3+])CCc1ccc(F)c(F)c1
",1.5278,0.748025915662,3.149720842906208
"C[C@H](O)CC(C)(C)CNC(=O)N1CCN(CCc2ccccc2)CC1
",2.3534,0.7967785373819999,2.6920828785245736
"Cc1noc(C)c1[C@H](C)NS(=O)(=O)[C@@H](C)C(=O)[O-]
",-0.5897600000000001,0.800110450217,3.988133149918136
"COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4nc([O-])oc4c3)CC2)cc1
",0.9272,0.560820725527,2.632945174348599
"COC(=O)[C@H]1CN/C(=N\C(=O)CCC2=C(C)[C@H](C#N)C(=O)N=C2C)S1
",0.98458,0.7505869845819999,4.697256231399343
"COc1ccc(N2C[C@@H](NC(=O)Cn3ncc4ccccc4c3=O)CC2=O)cc1
",1.3268,0.71490241241,2.6493757774266817
"Cc1ccc(CN2CCN(C(=O)CCn3ncc4ccccc43)CC2)cc1
",3.0792200000000003,0.6919072129680001,2.0264868187026743
"CCOc1ncccc1CNS(=O)(=O)c1ccc(C#N)cc1
",1.83048,0.8831609702959999,2.104137749246311
"O=C(Nc1ccc([N+](=O)[O-])c(F)c1)c1cccnc1OCC(F)F
",3.0251,0.636641283927,2.359763573220788
"O=C(N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)[C@@H]1CCOC1
",3.3092,0.90965995181,3.0420728372399597
"CSCC(=O)NNC(=O)N[C@H](Cc1ccccc1)C(C)(C)C
",2.3372,0.729355879194,2.756580274259962
"CCCOC[C@H]1CCC(=O)[C@@H]1C
",2.0282,0.606243743109,3.3727751868238727
"Cc1ccc2[nH]cc(CCC(=O)NC[C@H]3Cc4ccccc4O3)c2c1
",3.52882,0.7324240007100001,2.635202146927403
"C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1
",3.1473,0.6789441138050001,2.299395846083934
"Cc1cnccc1CNC(=O)[C@@H](c1ccc(F)cc1)[NH+](C)C
",1.03112,0.87847388198,3.4666375252057366
"CN(C)c1ccc(CNC(=O)CN2CCSc3ccc(S(=O)(=O)N(C)C)cc32)cc1
",2.2314,0.702172498685,2.4587883978911105
"C[NH+](CCOCCO)C1c2ccccc2-c2ccccc21
",1.28,0.792715182659,3.5667371074927647
"Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4O)nc32)c1
",4.36606,0.480590813066,2.554594275431894
"COC[C@@H]([NH2+]C[C@]1(O)CCOC1)C(C)C
",-0.6278,0.6505488036429999,4.765433467740335
"COC(=O)[C@H](C)NC(=O)C1(c2cccs2)CCCCC1
",2.6277,0.866016505097,2.920594965211896
"CC(C)(C(=O)N1CCN(CCN2CCOC2=O)CC1)c1ccccc1
",1.5606,0.820129919306,2.3470128829805432
"CCn1c(NC(=O)c2cccc(C)c2C)nc2ccccc21
",3.92534,0.768491227643,1.9187645482537548
"N#C/C(=C\c1ccco1)C(=O)Nc1cccc(C#Cc2ccccn2)c1
",3.62008,0.437432493972,2.5277811088968587
"Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2ccc3c(c2)OCO3)cc1
",0.28272,0.627452911832,3.815249851444833
"CC1(C)C[C@H](NC(=O)c2c(O)cccc2O)c2ccccc2O1
",3.13,0.7851140070649999,2.8286664015855014
"CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)CC1
",-0.6401,0.660123751963,3.387076611188672
"O=C(NCCc1csc(-c2ccccc2)n1)Nc1ccc2[nH]ccc2c1
",4.6556,0.4619113413530001,2.181088630322801
"Cc1cc(C)nc(SCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)n1
",0.46944,0.43334107685,2.7211531536173137
"CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)o2)cc1
",3.4831199999999995,0.5496761790169999,2.2291546296861706
"CN(C)c1ccc(-c2noc(C(=O)NCCC[NH+]3CCCC3)n2)cc1
",0.6012,0.733193265058,3.46111854386895
"Cc1cc(CC[C@@H](C)Cl)c2ccccc2n1
",4.10312,0.7003273537929999,2.5314053924215365
"C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1
",4.6325,0.4053989298870001,2.7402753147487844
"Cc1cc(NC(=O)C(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)cc2)nn1C
",1.40862,0.783615286776,3.4437940608885302
"O=C1c2cccc(N3CCN(C/C=C/c4ccco4)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2
",3.6399,0.495018098233,2.652900619921516
"O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2cccc(F)c2)CC1
",1.6346,0.675379176525,3.1631525364314896
"Cc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccco3)C2)cc1
",4.06202,0.6388221461729999,2.8764715218523484
"Cc1cccc(CN2CCCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)C2=O)c1
",5.02582,0.548942895414,2.2333198915519645
"CCC[C@](C)(O)C(=O)NCc1cc(F)cc(OC)c1
",2.0016,0.8343806304729999,2.8147366298284915
"O=C(NNC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)NC1CC1
",1.0635,0.57867193779,2.396959784472223
"O=C(N1CCC2(CC1)OCCO2)C1(c2cc(-c3ccc(Cl)cc3)on2)CC1
",3.3921,0.790050569694,3.2859976718106334
"O=C(N[C@@H]1CCOC2(CCOCC2)C1)c1c[nH]c2c(F)cccc2c1=O
",2.1252,0.863004560766,3.654292246686993
"O=C(N[C@H]1CCCC[C@@H]1OC1CCCC1)c1ccc([N+](=O)[O-])cc1Cl
",4.2484,0.5983254099409999,3.046631911725643
"Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
",0.63442,0.8444539216670001,2.2381037542090887
"O=C(NNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)[O-])c1ccccc1Cl
",0.2892,0.627644105969,4.4282783912817
"Cc1ccc(C(N)=[NH2+])cc1NC(=O)N(C)C
",-0.44708,0.484619656311,2.718630892930749
"CCCc1cc(C(=O)N(C)CCc2scnc2C)cs1
",3.78022,0.7891261219419999,2.6959070041826467
"COc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2OC)c(OC)c1
",3.51182,0.860850123617,2.246673637147138
"C=CCS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(F)cc2)o1
",1.7084,0.481839109769,3.1158086071695714
"C[C@H]1CCC[C@@H](C)N1C(=O)CO/N=C(\N)C1CCCC1
",2.2549,0.489117657005,3.3779683019263547
"C[NH+](C)[C@@H](CNC(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C)c1cccc(F)c1
",-0.0913,0.5977240613139999,6.021997531303223
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",2.62378,0.568979995556,4.010134275534048
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",2.1741,0.845529982391,3.759657625239893
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",1.1689,0.9139550414799998,3.1018179665676544
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",1.53762,0.919284514296,3.911534120413808
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",2.7244,0.8691482652200001,2.7925046373813243
"COc1ccc2c(c1)OC[C@H](C(=O)N[C@H](C)C(=O)N1CCCCC1)C2
",1.7635,0.908750147068,2.905954988648721
"O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccccn1
",1.1799,0.740636058956,2.4578269844376543
"C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CC[NH+](C)CC1
",-2.41362,0.682388016186,4.287261702453987
"O=C(C[NH+]1CCC(Cn2cc[nH+]c2)CC1)Nc1ccc(F)cc1
",0.3749,0.840636313451,4.2946910932953015
"C/C(=N\Nc1ccc(C(=O)[O-])cc1)c1cccc(S(=O)(=O)N(C)C)c1
",1.1365,0.622517932911,2.503157118529584
"CC(=O)c1cccc(O[C@H](C)C(=O)Nc2cc(C(N)=O)n[nH]2)c1
",1.1172,0.696966469584,2.912763723014072
"CN1CC[NH+](C)C[C@H]1CNC(=O)N1CCC(c2ccc(F)cc2)CC1
",0.5434,0.85277650867,3.8939970254851257
"Cc1cnc(CCNCc2csc(-c3ccc4c(c3)OCO4)n2)s1
",3.63602,0.663422647169,2.5822033348675912
"Cc1ccc(N)c(Oc2ccc(C(=O)N(C)C)nn2)c1
",1.86132,0.8679933975409999,2.315368662524305
"N#Cc1ccc(/C=C/C[NH2+]CC(C2CC2)C2CC2)cc1
",2.57108,0.7561463894789999,3.4291076982254456
"CC[C@@H](C)n1ncc(C(=O)NCC(=O)Nc2ccccc2)c1C1CC1
",3.1,0.802784631548,2.7051002411619347
"C[C@@H]1CCC[C@@H](Nc2ncncc2N)C1
",2.0494,0.78054399186,3.1804255180043075
"O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1[C@H]1C[C@@H]2CC[C@H]1C2
",3.3574,0.621153877798,4.439484880714403
"O=C([O-])CNC(=S)N(Cc1ccccc1Cl)C1CCCCC1
",2.0991,0.8359089224709999,2.6557975507351426
"Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4cccnc4)c(=O)c32)c(C)c1
",4.03616,0.395622558094,2.527541293558558
"O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C1/C[C@H](c2cccc([N+](=O)[O-])c2)NN1
",1.6665,0.306235444775,3.0838842529788164
"C[C@@H](Cc1ccc(O)cc1)NC(=O)N1CCC[C@@H]1C[C@H](O)c1ccccc1
",3.6209,0.7103622882549999,3.1409085272531616
"CCCn1cc[nH+]c1C[C@H]1CCCC[C@@H]1Cl
",3.0523,0.713916489153,4.592964861481912
"COc1cc(/C=C2/SC(=O)N(c3ccc(O)cc3C)C2=O)ccc1OCC(=O)[O-]
",2.07882,0.717512647624,2.700689921521226
"O=C(CCCn1ccnn1)OCC1CC1
",1.0115,0.665211136362,2.4584737270328976
"C[C@@H]1CC(C(=O)NCCNC(=O)c2ccccc2F)C[C@@H](C)O1
",1.8753,0.818632336828,2.9035706448933656
"CC[NH+]1CCN([C@H](C)c2nc(-c3cccnc3)no2)CC1
",0.413,0.901988562948,4.018464471931604
"C[C@H]1CC(C(=O)NCCCCCc2ccccc2)C[C@H](C)O1
",3.7192,0.7576377667829999,2.78250883075464
"O=C([O-])[C@]1([C@H]2CS(=O)(=O)C[C@@H]2O)CCOC1
",-2.4515,0.615816444265,4.748567855111915
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",3.2597,0.614298069154,2.62275089842349
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",0.0499,0.5187106328059999,3.3805307262366107
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",4.1196,0.483448789526,2.7339190821234087
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",4.3928,0.618617147982,2.6920520589348307
"COc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1Cl
",1.6194,0.8647439066399999,3.2773677450042227
"CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)NCCc1ccccn1
",2.3863,0.816576880481,3.193878834282033
"CCC[NH2+][C@@H](Cc1ccncc1)[C@@H]1CN(C(C)C)CCO1
",1.0753,0.8283683523440001,4.144019203890164
"Cc1ccc(CC(=O)Nc2cc(Br)ccc2Br)cn1
",4.09622,0.833977352516,2.0201949522327904
"CCC[NH2+][C@@H]1CCC[C@@H]([NH+](C)CC(C)C)C1
",0.4417,0.6722112928499999,5.991270701103133
"CO[C@]1(C)C[C@H](NC(=O)CCC(=O)N2CCc3sccc3C2)C1(C)C
",2.7328,0.869517924348,3.6850906992333
"O[C@@H](C[NH2+]Cc1ccc2c(c1)OCCO2)Cc1ccccc1
",1.1248,0.851421069478,3.306098617455228
"Cn1c(C[NH+](C)Cc2c[nH]nc2-c2cccs2)nc2ccccc21
",2.2398,0.5877113752800001,3.975003127656629
"O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCO2
",2.8289,0.916953332844,1.9952531213901228
"CCN(CC)C(=O)[C@H](C)Cl
",1.4821,0.5833047654919999,2.6825552068256417
"Cc1nnc(NCCCc2c(C)noc2C)s1
",2.49606,0.827315286727,2.4426867741482483
"CCN(CCO)C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]
",-0.29100000000000004,0.695345379103,3.5049552962132813
"CNc1ccc(C(=O)Nn2cnc3ccccc32)cc1[N+](=O)[O-]
",2.3701,0.569036130309,2.2892782345122957
"CCn1nccc1C(=O)Nc1nnc(-c2cc(C)cc(C)c2)o1
",2.82214,0.7950279715430001,2.4311523173525305
"CC(C)NC(=O)CCCc1nc2ccccc2s1
",3.1436,0.8868743781389999,1.9561955164896518
"CC(C)(C)[S@](=O)CCNC(=O)c1ccc(I)cc1
",2.5682,0.816102543942,2.8892146507574274
"CC1(C)[C@@H](C(=O)Nc2ccc(NC(=O)C3CCC3)cc2)[C@H]1C(=O)[O-]
",1.3858,0.861553916717,3.1271429436610294
"CCC(CC)NC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
",3.0256,0.7610723240180001,2.3759900944607413
"CC(C)N1CCC([NH+]2CCC[C@@H](C(=O)NCCc3cccc(F)c3)C2)CC1
",1.6521,0.798853000291,3.9889821646766364
"Cc1cc(F)ccc1CCN1C[C@@H](CO)CC1=O
",1.51742,0.889408380889,2.7182058815266568
"C[C@H](O)c1cccc(N(C)Cc2cccc(-n3cccn3)c2)[nH+]1
",2.3761,0.787563073521,3.737407179557529
"Cc1ccc(CN(CC[NH+](C)C)S(=O)(=O)c2cccc(Cl)c2C)o1
",1.88524,0.813227776989,3.2140865318006693
"CCC(=O)Nc1ccc(C(=O)NC)cc1
",1.3947,0.7931133910160001,1.4918254264962236
"CCn1ccc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2)n1
",2.8889,0.8648693580969999,2.5268593951390823
"CON(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
",1.5064,0.603856501908,2.6692546937286683
"Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1S(C)(=O)=O
",2.55512,0.90815224225,1.7910276850617457
"CCc1ccsc1CNC(=O)[C@@H](C)Cc1ccccc1
",3.8055,0.833622244858,2.6672488258249665
"COc1ccccc1[C@@H]1C[C@H]1C(=O)NCC(C)(C)O
",1.6858,0.856416852677,2.883702337633398
"FC(F)(F)Cn1ccnc1CN1CCc2ccccc21
",3.0081,0.852953422764,2.4123773338529766
"Cc1cc(C)nc([C@@H](C#N)C(=O)CCc2cnn(-c3ccccc3)c2)n1
",3.08822,0.676794252617,3.030166863917324
"CC[C@H](CNC(=O)C(=O)Nc1ccc(F)cc1C)Oc1cccc(F)c1
",3.18552,0.7645300933879999,2.6232440988445567
"C[C@](O)(CNC(=O)c1cccnc1Cl)c1ccco1
",1.9655,0.844339995177,3.047563625474355
"CCn1c(SCc2n[nH]c(=O)[nH]2)nnc1-c1ccccc1
",1.6687,0.705138390146,2.5115028890324207
"CCNC(=O)c1ccc(C[NH2+][C@H](c2ccccc2)C(C)C)cc1
",2.897,0.8046020624060001,3.170075743301477
"CC[C@@]1(C)CO[C@@H](c2cc(F)cc(F)c2)C[NH2+]1
",1.7682,0.8461606219560001,4.446722525364017
"Cc1cccc(Cn2c(-c3ccc[nH]c3=O)nc3ccccc32)c1
",3.74832,0.607636989462,2.130535221572437
"N#Cc1c(F)cccc1NC(=O)[C@H]1Cc2cc(F)ccc2O1
",2.77868,0.921870323183,2.695867867312071
"[NH3+][C@H](c1cccc(F)c1)[C@@H]1CCc2cccnc21
",2.2337,0.8651385934110001,3.6063765124084903
"COc1ccc([C@@H]2[C@H](C[NH+]3CCOCC3)C(=O)N2c2ccccc2)cc1
",1.3144,0.833954579911,3.877735842152424
"COC(=O)c1ccc(CSc2nccc(=O)[nH]2)cc1
",1.8488,0.527399432659,2.0520591999347726
"Cc1ncccc1Oc1ccc(C(=O)[O-])cc1Cl
",2.19922,0.853152532632,2.4775458875303755
"O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c(Cl)c1
",3.1459,0.5977951212100001,1.8318980589191172
"Cc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1F
",1.78462,0.8409701056919999,2.2206986409194176
"CC[C@@H](C)c1ccccc1OCC(=O)N1CCC[C@H]([NH+]2CCCC2)C1
",2.2486,0.859960819094,4.086153742711558
"O=C(Nc1cc(N2CCCCC2)ncn1)C1CCN(c2ccc(-n3cccn3)nn2)CC1
",2.2977,0.65461936151,2.6101003658777184
"CC(=O)N1CC[C@H]([NH2+][C@@H](C)c2scnc2C)C1
",0.69672,0.877993431684,4.489392247131611
"CC(=O)NCC(=O)NCC(=O)N[C@@H](C)c1ccc(C)c(F)c1
",0.56362,0.731340141971,2.434374016111331
"Cc1c[nH+]c(CNCCO)[nH]1
",-0.78088,0.523601859692,4.393451452922538
"Cc1c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)oc2ccccc12
",3.94512,0.631086289307,2.494071443417793
"O=C(C1[C@H]2CCCC[C@@H]12)N1CCn2cccc2[C@H]1c1ccccc1
",3.8559,0.798535977526,3.498763535887562
"COc1ccc(C(=O)N(C)OC)cc1
",1.3286,0.690389629572,1.7381696545180478
"Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)c(C)c1
",2.54876,0.859191686757,1.971458702239989
"Cc1sc(NC(=O)c2cccc(N3CCCC3=O)c2)c(C(N)=O)c1C
",2.84294,0.8747941856489999,2.2000572562435323
"COC(=O)c1cnc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)s1
",3.40634,0.619653773173,2.5852564787444887
"Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3F)o2)cc1
",3.81222,0.744812632431,2.00470442298983
"CCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1
",2.8232,0.786211931544,3.6383971935906945
"CCC(CC)([C@@H](Cc1ccc(O)cc1)NC)[NH+](C)C
",1.226,0.7016919963179999,3.910553824398628
"C[NH2+][C@H]1CCN(c2cc(OC)ccc2Cl)[C@H](C)[C@H]1C
",2.1451,0.924185123011,4.1835024226413395
"Cc1c(NC(=O)COc2ccc(C(C)C)cc2)cccc1C(=O)[O-]
",2.49942,0.883421674397,2.1568586781158916
"CCOc1ccccc1NC(=O)N1CCC(Cn2nc(C)cc2C)CC1
",3.84274,0.857447615409,2.1800594270935982
"CNC(=O)c1ccc(/C=C/C([O-])=N/S(=O)(=O)c2ccc(Cl)cc2)cc1
",1.8605,0.638751691651,2.56696227296594
"CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2C)C1
",2.67352,0.7993391105259999,2.4797821919586696
"O=C([O-])c1cc(=O)[nH]c2ccc(C(F)(F)F)cc12
",0.9104,0.8361217602240001,2.690907733684224
"CSc1nnc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(C)c2)n1C
",2.51032,0.772775615954,2.9310281826016844
"C[C@@H](c1nc([C@H]2C[NH+](C)CCN2C)no1)[C@H](O)C(F)(F)F
",-0.4025,0.824731993609,5.25312076929303
"CCN(CCO)C(=O)NCc1nc(C)c(C)s1
",1.28374,0.844525177938,2.4983983544158064
"CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1F
",3.3295,0.785675437693,1.997022170505856
"COc1ccc(-c2c(C)n[nH]c2C)c(C(=O)[O-])c1
",1.06564,0.8885785760179999,2.7577799471850066
"CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2C)C2CC2)cc1
",1.541,0.817133465696,3.1836338448722947
"NC(=O)CN[C@@H]1CCCc2cccnc21
",0.5339,0.771040945881,2.835104883819876
"COc1ccc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1
",4.2651,0.628916353059,1.8919916207920269
"CCC1([C@@H](O)c2ccc3c(c2)CCCO3)CCCC1
",4.0154,0.85755491558,3.1421402661921274
"O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccncc1
",2.6874,0.942856419823,2.157983343004678
"C[C@H](c1ccc(F)cc1)N(C)C(=O)Cc1csc(-c2ccccn2)n1
",4.1063,0.66589176979,2.669839464192425
"CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
",0.5904,0.907888763478,2.8962843706214105
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",5.2732,0.297518856776,2.2394250258092168
"Cc1ccccc1O[C@@H](C)CNC(=O)N1CCC(CN2CCOCC2)CC1
",2.51612,0.828971155835,2.719618973585783
"Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Br)c1
",4.39149,0.520514584714,2.3609761044395032
"Cn1cc([C@]2(C)CN([C@@H]3CCCN(Cc4ccccc4)C3=O)CCO2)cn1
",2.1587,0.8327008360410001,3.501025213935069
"C[C@@H]1CCCCN1C(=O)c1ccc(CSc2nccn2C)o1
",3.32,0.7967941632179999,2.8611231314028185
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",2.1291,0.770972347842,3.1167694809632303
"C[C@H]1CC(C(=O)NC[C@@H](C)c2ccsc2)C[C@H](C)O1
",3.1714,0.907188914159,3.5480600200511887
"O=C(c1cccc(F)c1)N1CCC[C@@H]1C[NH+]1CCCC1
",1.109,0.890839399151,3.833218070554828
"Cc1nc(-c2ncccn2)sc1C(=O)NCC[NH+](C(C)C)C(C)C
",1.34002,0.8007274298520001,3.397595741052955
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12
",4.20742,0.618285457847,2.0038090387610983
"COC(=O)c1ccc(C)c(S(=O)(=O)Oc2ccc(N3CCN(C(C)=O)CC3)cc2)c1
",2.21782,0.529664050987,2.1763485461765613
"COCc1nc(N(C)Cc2ccc3nonc3c2)c2cnn(C)c2n1
",1.6823,0.546263877934,2.8358435438689504
"CC(=O)Nc1cccc(NC(=O)[C@@H](C)N2CC[NH+](CCC(C)(C)C)CC2)c1
",1.6087,0.713912862493,3.6529841263124734
"CCOc1ccccc1[C@@H]1Nc2c(C(=O)N3CCCCC3)cccc2[C@H]2C=CC[C@@H]21
",5.5379,0.664611149153,3.348777552199285
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",3.37246,0.643467951804,3.4957595596676434
"Cc1ccc(N2C[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1C
",1.66264,0.7538065179350001,2.5462481847482774
"COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSC
",1.7312,0.803557412853,2.5592056222511363
"Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)o1
",3.41132,0.7202736930050001,3.249045770042339
"CC[C@H](S[C@H](C)c1ccc(F)cc1F)C(=O)Nc1cc(C)on1
",4.47272,0.806089826932,3.3418637080801785
"Cc1cc2c(c(C)c1Cl)[C@H](NCc1nncn1C(C)C)CCO2
",3.74264,0.898238852316,3.4181382765855
"O=C(N/N=C/c1cc(OCc2ccccc2)ccc1Br)C(=O)Nc1ccc(F)cc1
",4.256,0.308220863002,2.1070717071567966
"O=C1CCc2cc(OS(=O)(=O)CCCF)ccc2N1
",1.6395,0.8426685151019999,2.646067230897522
"Cc1cc(C)n(-c2ccc(NCCC(=O)N3CCCCCC3)nn2)n1
",2.48374,0.902459695845,2.354532005407412
"CN(C)C(=O)c1ccc(NC(=O)C[NH+]2CC[C@@H]3CC[C@H](C2)N3C)cc1
",0.0783,0.834675343609,4.828374060374452
"COc1cc(C[NH+]2CC[C@H](N[C@H](C)c3nccs3)C2)cc(OC)c1
",1.6683,0.8056740223409999,4.4250135277685345
"COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)cc1
",3.0321,0.662309331,2.7747713352523906
"CCc1oc2ccccc2c1[C@@H]1N=C([O-])[C@H]2CCCC[NH+]21
",1.2036,0.911790223596,5.00476300312839
"CCN(Cc1cccc(F)c1)C(=O)[C@H]1CCC(=O)O1
",1.8798,0.78577659419,2.7226048446325546
"CC[C@H]1CCCC[C@@H]1OC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",1.2879,0.779698191323,4.3629983279232345
"C=CCn1c(-c2ccccc2OC)n[nH]c1=S
",2.80229,0.662815552664,2.263713697225171
"CCN1C(=O)CCc2cc(NC(=O)Nc3ccc(F)cc3)ccc21
",3.7688,0.874651738166,1.968511310777348
"CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)cc1
",2.3526,0.8164743227850001,2.2904955551163955
"C[C@@H]1C[NH+]([C@@H]2CCCC(=O)C2)C[C@@H]1C
",0.6688,0.665483159577,5.469725443766862
"COCCCN1CC2(CCC1=O)CC[NH+](Cc1cc(O)ccc1OC)CC2
",1.2248,0.710201074907,4.0203189428472905
"CCC[C@@H]1CN(C(=O)Nc2nnc(C(F)(F)F)s2)CCO1
",2.5897,0.925460924447,3.085632102492112
"C[C@H]1CCCC[C@@H]1NC(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",1.0826,0.653255026404,4.483974121323227
"CN(C)c1ncccc1NC(=O)c1ccc(NC(=O)c2ccco2)s1
",3.3067,0.719406112371,2.434752644627346
"Cc1ccc(-c2nc(CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)no2)cc1
",2.77482,0.68687409296,3.35817436006324
"Cc1ccccc1NC(=O)CN1CCN(c2[nH+]ccn2-c2ccccc2F)CC1
",2.49962,0.722694922219,2.8353248116311165
"Cc1cc(NC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)nn1C
",1.25692,0.765118532373,2.582603642107125
"O=C(c1ccccc1-c1ccccc1)N1CCC[NH+](C[C@H]2CCCO2)CC1
",2.2634,0.903787417735,3.7055146222190936
"CC(C)C1=C[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N=N1
",3.8178,0.643141506811,3.6836355507679737
"CCc1noc([C@H](C)[NH2+][C@@H]2CCN(C(=O)C(C)C)C[C@@H]2C)n1
",1.1494,0.896265505732,4.458579499025475
"CC(C)=C[C@@H]1[C@H](C(=O)NNc2cccc(C)c2)C1(C)C
",3.67652,0.6306675627480001,3.2078118916699445
"O=C(Nc1ccc2[nH]ccc2c1)N[C@H]1CCN(c2c(F)cccc2F)C1
",3.8465,0.646559412717,2.775143637306096
"CC(C)CCC(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1
",4.2264,0.7914876725769999,2.5826388849428223
"CC[NH+](CC)Cc1nc([C@@H]([NH3+])c2ccccc2)no1
",-0.1744,0.783338316503,4.477769963161824
"Cc1cc(C(=O)NNC(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c(C)o1
",4.33346,0.455202917277,2.510487143743447
"O=C1CCc2cc(C(=O)NCCc3cccs3)ccc2N1
",2.6053,0.909034050132,2.1226370630551195
"Cc1noc(CCC(=O)NCc2ccccc2OC2CCCC2)n1
",2.94842,0.8370281950499999,2.2107558809130956
"CC[NH2+][C@H]1CCC[C@H](Oc2ccc(F)cc2F)C1
",2.2381,0.880210941284,3.947054810354886
"C[C@H](CNC(=O)[C@@H](C)n1c(=O)oc2ccccc21)Oc1ccccc1
",2.7392,0.744845618961,2.9043441544125344
"CCSCCN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O
",3.3599,0.663432855221,2.749994086496743
"CN(C)S(=O)(=O)CCNC(=O)[C@@H]1COc2ccccc2C1
",0.2453,0.8656974233779999,2.775468707266647
"C[C@H](CCc1ccccc1)CC(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
",4.2581,0.788674252027,3.237325221085645
"C[C@@H]1CC[C@@](C#N)(C2(O)CCC(=O)CC2)C1
",2.19058,0.740155765773,4.1806814014636675
"Cc1ccc(C(=O)NNC(=O)CCc2c[nH]c3c(C)cccc23)o1
",2.7715400000000003,0.640920310505,2.32315610715744
"COc1ccc(N(C)S(=O)(=O)C2Cc3ccccc3C2)cc1OC
",2.6372,0.8314974703679999,2.4499492219004657
"O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.4935,0.7178893211540001,2.2254851254137176
"CCN(C(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1)c1ccccc1C
",4.65332,0.578409129028,2.5573883061701785
"CC(=O)c1ccc(S(=O)(=O)N2CCC(Cn3cc[nH+]c3C(C)C)CC2)cc1
",2.7291,0.708493738584,3.1033598079918665
"C#CCOc1ccccc1CN1CCN(C(=O)C(=O)N2CCCC2)CC1
",0.9652,0.605131081607,2.324627643309816
"COc1cc(N2CCC[C@@H](CCC(N)=O)C2)ccc1[N+](=O)[O-]
",2.0853,0.643254702494,2.6569257975890928
"CCOc1ccc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c(O)c1
",3.2342,0.505925237997,2.9125124979350883
"O=[N+]([O-])c1ccc(N2CCC[C@@H]3CCC[C@@H]32)nc1
",2.7587,0.5919761916340001,3.0289359798641105
"CC[C@H](C)[C@H](NC(=O)[C@@H](C)OC)C(N)=O
",0.0375,0.6757046551729999,3.1203582889827146
"C=CCC[C@H]([NH2+]C[C@]1(O)CCc2ccccc21)C1CC1
",2.1286,0.735833941467,4.299098261440525
"CCc1n[n-]c(S(=O)(=O)CC(=O)N[C@H]2CCCC[C@@H]2C)n1
",0.4648,0.8645583232840001,4.184653686648784
"C[C@H](CCC(C)(C)C)NC(=O)C(=O)Nc1ccccc1C(=O)N(C)C
",2.6579,0.800915860898,2.7025508105925056
"Cc1c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1C[C@H]1CCCO1
",2.6469400000000003,0.485901297572,3.1162683129832964
"CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
",2.1562,0.8592263959659999,2.243642712571688
"COC(=O)[C@H](C)CC(=O)Nc1ccc2c(c1)COC2
",1.8545,0.847493158187,2.7510364846906104
"CC[C@@H](C)N1C(N)=[NH+]C[C@@]1(C)c1ccc(O)cc1
",0.1168,0.7304816520309999,4.286354117770158
"C[C@H](SCc1ccnn1C)c1ccc(F)c(F)c1
",3.6927,0.818057099895,3.0561157276805044
"C[C@H](CNC(=O)c1[nH]nc(C2CC2)c1Cl)Oc1cccc(F)c1
",3.2769,0.8354410482369999,3.0669219304316537
"COc1ccc(-c2cccc(NC(=O)COc3ccc4c(c3)OCO4)c2)nn1
",2.8984,0.698162394595,2.1675495709290797
"Cc1cc(C)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1
",4.80886,0.549226428906,2.1099011991301264
"COc1cc(/N=N/c2ccccc2)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
",3.3814,0.602600740482,3.524171205043734
"CC(C)CC(=O)C1=CN=C(C(=O)NCc2ccc(F)cc2)C1
",2.7857,0.8728577650309999,2.6545349586999976
"O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccccc1[N+](=O)[O-]
",1.8599,0.510609728659,2.3437455513859997
"C[NH+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4ccc(F)cc4)C(=O)N=C3[O-])[C@@H]2C1
",-0.0947,0.516003445322,5.165883034075929
"CC(C)[C@](C)(O)CNC(=O)[C@@H]1CSC(=O)N1
",0.3346,0.6831183503389999,3.8509954873777534
"COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1
",1.7332,0.685258073457,2.9387232827326457
"O=C(NCCn1cccn1)c1cc2sccc2n1C1CCCC1
",3.4444,0.7633800911130001,2.6120361530643312
"CCO[P@@]1(=O)NC([O-])=Nc2nc(SC)nn21
",-0.0563,0.618671988433,5.053693504309648
"Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)cc1
",0.22222,0.530074408138,3.3706507750274124
"Cc1cc(C)c(NC(=O)N(C)[C@@H](C)c2ccccc2F)c(Cl)n1
",4.71584,0.788529250245,2.8077331664738363
"CC(C)OCC[NH+]1CCCN(C(=O)c2ccccn2)CC1
",0.2374,0.86600812343,3.9229774605822985
"CC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1
",2.2709,0.8340273174510001,2.170277032589219
"O=C(CN1CCCc2ccccc21)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
",3.2754,0.436702784713,2.454873109196802
"OC[C@H]1CCCC[NH+]1CC1(CS)CCCCC1
",1.2964,0.658225399177,4.950642322284422
"Cc1ccc2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C
",5.41354,0.354916810483,2.4181389036839214
"Cc1nn2c3c(nnc2c1-c1ccccc1)C(=O)c1ccccc1-3
",3.31112,0.467875525425,2.3352407160779314
"COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OCc1ccc(Cl)cc1
",3.9724,0.618795841957,3.0109589099568033
"COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+](C)C
",1.0395,0.8340879462649999,3.2843688249724914
"CC(=O)N[C@@H](CC(=O)N1CCc2cc(C)ccc21)c1ccc(C)cc1
",3.46004,0.909466017133,2.5465063950080893
"COc1ccc(OCC(=O)N[C@@H](C#N)c2ccccc2F)cc1
",2.59418,0.887036512342,2.420645210757097
"CCC[NH2+]C[C@@H](Cc1csc(C)n1)c1ccc(F)cc1
",2.89032,0.775281127985,3.7043257489018897
"CN(C(=O)[C@@H]1CC(=O)N(CC2CC2)C1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
",1.0591,0.748125650002,3.703188058254773
"CC(=O)Nc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1
",1.9342,0.879153343795,3.675019127326944
"Cc1ccc(C(F)(F)F)cc1-c1ccc(/C=C/C(=O)[O-])s1
",3.5054199999999995,0.795517680528,2.817876818812735
"O=C(/C=C/c1ccc2ccc(Cl)cc2n1)Nc1ccc(-n2cncn2)c(F)c1
",4.2599,0.504336295047,2.4558759207310388
"O=C(N[C@@H]1CCc2[nH]ncc2C1)N(C[C@@H](O)c1ccccc1)C1CC1
",2.1746,0.7826821218279999,3.4031287427115604
"OC1CCC([NH2+]Cc2ccnc(Cl)n2)CC1
",0.4969,0.7744322496780001,3.9010280740105383
"C[NH+](C)CCN(Cc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)cc1
",2.01508,0.833095135772,2.959187181771352
"CCN(Cc1ccccn1)C(=O)c1cc2ccc(Br)cc2[nH]1
",3.9877,0.7399653854680001,2.267455225318624
"CCCCNC(=O)NNC(=O)Cc1cccs1
",1.4211,0.5555670845049999,2.108789658763632
"O=C(N[C@@H]1CCC[C@@H]1Cc1ccccc1)[C@@H]1C[C@@H]1[N+](=O)[O-]
",2.1792,0.668547557359,3.4790928572051203
"O=C(c1cccs1)N1CCC(C(=O)N2CCn3c(cccc3=O)C2)CC1
",1.8044,0.8144517267479999,2.448238720232892
"COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1
",3.1819,0.6284832096890001,1.866769038761099
"CCC[NH+](C1CC1)[C@@H]1CCC[C@](NC2CC2)(C(N)=O)C1
",0.3624,0.644658476985,4.990528650516869
"Cn1ncnc1CCNC(=O)c1cccnc1SC(F)(F)F
",1.7945,0.851940534214,2.6259347064931884
"CC(C)n1nccc1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
",4.8243,0.613283037241,2.4552463908165088
"C[S@](=O)c1ccc(NC(=O)C(=O)NCC2(O)CCCCC2)cc1F
",1.3130000000000002,0.717049218375,3.1038030077765115
"CC(=O)c1cccc(OCC(=O)N[C@H]2c3ccccc3C[C@H]2C)c1
",3.3177,0.843613362109,2.827749563918601
"Cc1ccn2c(NC(=O)CCc3c(C)nc4ncnn4c3C)c(-c3ccc(F)cc3)nc2c1
",4.07466,0.425885861263,2.6852837622557306
"CCC[NH+](CC(=O)NCc1ccco1)C1CCC([NH3+])CC1
",-0.2562,0.670561925448,4.717915152889988
"C[C@@H](NC(=S)NNC(=O)c1c(N)cnn1C)c1ccccc1
",0.8724,0.5029388875240001,2.788943199858952
"O=C(Nc1ccccn1)c1ccc(CN2C(=O)CNC2=O)cc1
",1.3857,0.843629396838,2.0493097030437646
"COc1cc(NC(=O)c2cc(C)oc2C)cc(OC)c1
",3.16594,0.917496454306,1.946751319866962
"CO[C@H](CNC(=O)C(=O)Nc1ccccc1C)c1ccc(F)cc1
",2.57652,0.82623025508,2.4461551630838905
"CCc1nn(C)c(OC)c1CNC(=O)[C@H](C)n1nnc(-c2ccccc2)n1
",1.5219999999999998,0.684202660009,3.0935296400448298
"C[C@@H](C(=O)N1CCC(c2ccncc2)CC1)c1ccccc1
",3.5913,0.84485915123,2.463521380029192
"CCCc1cc(N2CC[NH+](C(C)C)CC2)nc(C)n1
",0.85082,0.887969846677,3.724442267181992
"FC(F)(F)COCCN[C@@H]1CC[NH2+]C1
",-0.5094,0.627604999355,4.443499632942858
"c1cncc(-c2n[nH]cc2CNc2ccccc2Cn2cncn2)c1
",2.7236,0.5646116292600001,2.7467269284843354
"CCC[C@@H]1CCc2nc(NC(=O)[C@@H]3COCCO3)sc2C1
",2.402,0.927747527597,3.4197242480263554
"CCc1ccccc1Oc1ccc(N)c(OC(C)C)n1
",3.8057,0.8714723191779999,2.2004990371496795
"CC(C)C(=O)NCCC[NH2+][C@@H]1CCCc2c1cnn2C
",0.5232,0.760710627887,4.009711174003103
"Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)/C=C/c1ccccc1
",3.86782,0.766956501453,1.98874623682584
"COc1ccc(C(=O)NC2CCN(C(=S)NC3CCCCC3)CC2)cc1
",3.0966,0.7823881618809999,2.053782104848276
"C[C@H](O)CC[NH+](C)CC(=O)NC(=O)NCc1ccco1
",-1.109,0.5373528491139999,4.1092503998284515
"Cc1ccc([C@H](NC(=O)NCc2ccsc2)C2CC2)cc1
",4.00702,0.8299681122370001,2.592216691351529
"COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(Cl)cc2)c1
",4.38782,0.5416771242589999,1.8982745821887408
"Cc1cc(OCc2cccc(F)c2)ccc1NC(=O)C1C[C@H](C)O[C@@H](C)C1
",4.85522,0.7812721180009999,2.9055359582514804
"CCCCOC(=O)N1CCC(c2nnc(C[NH+]3CCCCC3)n2C)CC1
",1.5,0.7847074970669999,3.545129181771353
"COC(=O)c1cc(=O)nc(N/N=C/c2ccccc2)s1
",1.7359,0.530541033707,2.3973214634076316
"C[C@H](CCc1ccccc1)NC(=O)c1ccco1
",3.0307,0.866980731089,2.1628711596331684
"CN(C[C@H]1CC[NH+](C)C1)c1nc(C2CC2)ns1
",0.3863,0.860884101658,4.911482549913934
"CCc1nn(C)cc1C(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
",3.3157,0.7626030924089999,2.615922849238886
"O=C(C[C@H](NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1
",3.6792,0.8307907170640001,2.3676933246624237
"CC[C@@H](C#N)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
",1.90498,0.670547666788,3.1298224759823374
"COc1cc(C[NH2+]Cc2cc(Br)c(O)c(OC)c2)ccn1
",1.8305,0.8363255457809999,3.271734102831127
"Cc1ccc(COCc2ccc3c(c2)CN(C(=O)Nc2ccccc2)CCO3)cc1
",5.1383199999999984,0.617894737813,2.0909035781927354
"CCC(=O)N1CCN(c2nc(N3CCCC3)cc(C)[nH+]2)CC1
",0.86292,0.844038285399,3.1713453352087337
"CCn1cc(NC(=O)c2ccc(Cc3c(C)noc3C)o2)c(C(N)=O)n1
",2.04284,0.6975422971359999,2.6610967971559667
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",2.67522,0.688252946768,2.4136189224806155
"Cc1ccc(CCCC(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)s1
",5.10272,0.736425667481,2.30974467509067
"Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c(C#N)c1C
",1.20712,0.882326579262,2.2421245448339717
"CCC[C@@H]1C[C@@]2(O)C[C@](C#N)(C(=O)N2)C1(C#N)C#N
",0.5584399999999999,0.7635645999709999,5.413046505925301
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",3.3626400000000003,0.8003767961750001,1.9559738690787756
"CC(=O)NC(C)(C)c1noc(C(=O)c2ccc(C)cc2)n1
",1.98022,0.873640571309,2.5479837014038296
"O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc2ccccc2n1
",4.7677,0.454011693282,2.2366518956005503
"C[NH+](CCCNC(=O)C(F)(F)F)[C@H]1CCC[C@@H]1S(C)(=O)=O
",-0.4646,0.672221395773,4.701090601431725
"O=S(=O)(Cc1ccc(Br)cc1)NCCC[NH+]1CCCC1
",0.9373,0.7201473949339999,3.601781382435972
"CCn1c2ccccc2c2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)nc21
",3.3536,0.325183052068,2.4841626482285553
"CO[C@H](C)/C(N)=N/OCc1nc(-c2ccc(C)cc2)no1
",1.86872,0.498600737846,2.9791547747935105
"O=C(N[C@H]1[NH+]=C(C2CCCCC2)c2ccccc2NC1=O)OCc1ccccc1
",2.3412,0.747920126017,3.386049078413436
"CO[C@@H]1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)C1
",0.5916,0.812662338164,3.032502430093324
"COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)n3)cc2c1
",4.1496,0.463101055708,2.287760548575294
"O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1
",3.472,0.785338280027,2.952049846351253
"CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC
",4.4924,0.66425654002,3.223816513150643
"C[C@@H](N[C@H]1CC[C@H]([NH+](C)C)C1)c1cncc(F)c1
",0.9369,0.847199772181,4.5187403370614
"COC(=O)Nc1cccc(C(=O)N2CC=C(c3cc(C)cc(C)c3)CC2)c1
",4.41124,0.839958076261,2.2555990387610976
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",4.4428,0.664501863788,2.6193202122048835
"COc1ccccc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
",1.8381,0.4997858522070001,1.9620429510021216
"Cc1cc(N)ccc1NC(=O)Cc1cccs1
",2.81992,0.812687934154,1.8800108126097859
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",3.26032,0.681720160696,2.5538736066656043
"C[C@H](CC(=O)N1CCC[C@@H]1c1cccc2c1OCCO2)NC(=O)C1CCCC1
",3.2063,0.831081765986,3.147544666582196
"C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)C1CCN(c2ncccn2)CC1
",3.2719,0.888306454749,3.2645985867161347
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",1.4281,0.701207232371,3.4403923350777412
"NC(=O)[C@H]1CCCN1C(=O)C1[C@H]2CCCC[C@@H]12
",0.8989,0.785613876704,3.422794280151966
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",3.4478,0.850816419377,2.7878692175195656
"CC1=C2C=C(C(=O)NCCCc3[nH]nc(N)c3C#N)S[C@@H]2N(Cc2ccc(Cl)cc2)N1
",2.81698,0.470013686483,3.867302578717561
"CCn1cc[nH+]c1C[C@@H](O)c1ccc(CC(C)C)cc1
",2.7967,0.8580226249609999,3.707785899277829
"COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccccc1F
",4.9181,0.553886624489,3.5114784118696054
"CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1F
",3.152,0.8262844848469999,2.078654779242376
"COCCCNC(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C
",1.90954,0.814283658858,3.0136534816954126
"Cc1ccc(N2C[C@@H](C(=O)N(C)C[C@@H]3CCC[C@@H]3O)CCC2=O)cc1C
",2.66584,0.896623367965,3.3288394774562233
"Cc1[nH]c(S[C@@H](C)C(=O)N2CCOCC2)nc1Cc1ccccc1
",2.64832,0.8436070316650001,2.75056263076222
"O=C(CSc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
",4.567,0.6863512372249999,2.6297685927716827
"Cc1cc(N2CCC[C@H]2C2CCCC2)cc(C(=O)[O-])c1N
",2.09972,0.8678658847570001,3.2840048399825594
"Cc1ccc(=O)n(CC[C@@H]2CCC[C@@H]2O)n1
",1.10282,0.8438664726039999,3.1401409818832486
"N#Cc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C#N
",4.80126,0.645487294899,2.0223753668405
"O=C1N(Cc2ccc(F)cc2)CCC[C@@]1(O)C[NH2+]Cc1cn2ccsc2n1
",1.152,0.672704067939,3.7894562516922914
"Cc1ccccc1/C=N/NC(=O)c1cccs1
",2.82042,0.649989960476,1.9732037874920498
"Cc1ccc(NC(=O)c2nnc(CSCC(=O)N3CCCCC3)s2)cc1
",3.34452,0.8035194546150001,2.2720288740790444
"COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)coc2c1
",3.4071,0.654348375421,2.1539138557195567
"C=CN1CC[C@H](C(=O)c2ccccc2)C1=O
",1.8613,0.573491098875,2.969186930883076
"CCc1nc2cc(NC(=O)[C@@H]3CC[C@@H](CNC(=O)OC(C)(C)C)O3)ccc2o1
",3.401,0.796228575803,3.2805446665821965
"Cc1cc(CNC(=O)C[NH+](C)C2CCS(=O)CC2)ccc1F
",0.17612,0.8309867265299999,4.0667434520657615
"Cc1ccnn1CCC(=O)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1
",3.57012,0.626611569495,2.9617719743410373
"CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccccc3Cl)n2)cc1
",3.3924,0.649749247391,1.986886390816508
"O=C1CCCC[C@H]1[C@H]1CCC[NH+]1Cc1ccc(Cl)cc1Cl
",3.3,0.88806026694,4.430388223809349
"CC(C)(Cc1cccc(Cl)c1)C(=O)NC[C@H]1CC(=O)Nc2ccccc21
",4.1509,0.798098900023,2.9280838775589952
"C[C@H](C(=O)NCc1ccc(F)cc1)[NH+](C)Cc1nccn1C(F)F
",1.1369,0.8036401267030001,3.948186009825635
"C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)[NH+]1CCN(C)c2ccccc2C1
",0.866,0.8367574772030001,4.149854712142406
"Cc1cccc(C)c1CCNC(=O)c1cnc([C@H]2CCCO2)s1
",3.58394,0.888885437422,2.9792694173197667
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC1CCCCCC1
",3.514,0.477081405388,2.1180189501528077
"CC(C)c1cc(C(=O)Nc2ccc3oc(=O)n(C)c3c2)on1
",2.4952,0.801427903959,2.488047442937072
"CC(=O)N1CCN(CCNC(=O)Nc2ccccn2)CC1
",0.3672,0.858505183407,1.9872228512013983
"Cc1ccc2[nH+]c(N)n(-c3cccc4ncccc34)c2c1
",2.88342,0.5758283496109999,3.0862703543539847
"Cc1ccc2oc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2n1
",4.40732,0.728350778718,2.0960919364353714
"Cc1c([C@@H](C)OC(=O)C(C)(C)NS(C)(=O)=O)oc2ccccc12
",2.67322,0.843184224774,3.2157523016485525
"CN(Cc1nc2ccccc2o1)C(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1
",3.8784,0.617970036065,2.7859689192246417
"O=S(=O)(/N=C(\[O-])CCc1cc(F)ccc1F)c1cccc(-n2cnnn2)c1
",1.0208,0.463535217916,2.9681385124453086
"Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1
",1.47922,0.897307819844,2.805776295480122
"N#Cc1ccc(Cl)cc1N[C@H]1c2ccccc2C[C@@H]1O
",3.28188,0.874613392486,2.995507168323116
"COCCN1C[C@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CCC1=O
",0.48688,0.763419045391,2.894279582207929
"CC(C)C[NH+]1CCN(C(=O)N[C@H](C)c2nc(Cc3ccccc3)no2)CC1
",1.2875,0.8103619883040001,3.867175086703434
"O=C(C[C@H](c1ccccc1)C(F)(F)F)NC[C@]1(O)CCSC1
",2.7068,0.867033552729,3.5712138208465163
"O=C([C@@H]1SC(=S)n2c1nc(=O)c1cc(Cl)ccc12)N1CCCC1
",2.5932,0.725038692669,3.3050672225914166
"Cc1cc(N(C)/N=C/c2ccc(O)cc2)nc(-c2ccccc2O)n1
",3.33352,0.554509784804,2.5971465774550837
"CN(C)C(=O)CCCC(=O)Nc1ccccc1OC1CCCC1
",3.205,0.826995056453,2.0337485303702842
"C[NH+](C)C1CCN(c2ccc(NC(=O)c3cccs3)cc2F)CC1
",2.2528,0.891242466551,2.9943830302343617
"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)N2CCc3ccc(Cl)cc3C2)C1
",3.4875,0.867666608944,3.6118742399463835
"O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1c1cccc2cccnc12
",3.2569,0.747075760259,3.1924099296557404
"COC(=O)Cn1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2[O-])c2ccccc21
",2.4273,0.35619788143700004,2.912490971506907
"CC[C@@H](NC(=O)c1ccc([S@@](=O)C(C)C)cc1)c1ccc(OC)cc1
",4.0923,0.7796330908490001,2.8943288263236013
"Cc1ccc(-n2nnc(C(=O)NC(C)C)c2C)cc1
",2.02234,0.920385622243,1.9772850381990723
"C[NH2+][C@H]1CCCN(Cc2nc(C)c(C)s2)C1
",0.91754,0.864711541824,3.9568146231907684
"Cc1cc(NC(=O)CSCC(=O)c2ccccc2)ccc1C(=O)N(C)C
",3.25142,0.747695435882,2.003435258694429
"C=CCC[C@H](C)[NH+]1CCC[C@@H](NC(=O)C(C)C)C1
",1.1606,0.6930338242659999,4.806212148678356
"COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3sc(C)nc3C)nc12
",4.05576,0.5104310809570001,2.625202829476523
"CCCCS[C@H](C)C(=O)Nc1nc(C)cs1
",3.3118199999999995,0.78189740722,2.7075067910229347
"CN(C)S(=O)(=O)n1cnc2ccccc21
",0.6908,0.7685743457240001,2.335478334563767
"C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)c1c[nH]c2ccccc12
",3.1434,0.462022201799,3.3256403604436766
"CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Br)c2)OC1
",3.0513,0.505519220164,3.7150226121635703
"CSc1ccc(NC(=O)CNC(=O)c2ccccc2I)cc1
",3.3816,0.5585495656139999,1.899933779022984
"C[C@@H]1CN(C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](C)O1
",3.5948,0.913755863225,2.7140950095215928
"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CC2CCCC2)cc1
",4.1586,0.776883282418,2.0881677431019146
"C[C@H]1CCC[NH+]1CC(=O)NCc1nc(-c2cccc(Cl)c2)no1
",1.0734,0.868651359763,4.071542629159101
"Cc1nnnn1CCC(=O)N1CCc2[nH]nc(-c3cccc4ccccc34)c2C1
",2.49982,0.580099725733,2.6401331568153434
"Cc1ocnc1CNC(=O)N1CCN(c2nccs2)CC1
",1.4713200000000002,0.938443632508,2.738709194202661
"CCCn1cc[nH+]c1Cc1cccc(C[NH2+]C(C)C)c1
",1.7748,0.803909836419,4.204256686079696
"CC(=O)Oc1ccccc1/C=c1\sc2nc(C)nn2c1=O
",0.93242,0.5276200188419999,2.397189904656422
"CC1(c2ccc(C(=O)[O-])cc2)CC1
",1.1016,0.683778992886,2.761267002756078
"Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1
",1.5058,0.733357430195,1.925274586600228
"C=Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OC)cc32)cc1
",4.1094,0.556856059301,2.4578357990931132
"CC(=O)N[C@@H](C(=O)N1CC[S@](=O)C(C)(C)C1)C(C)C
",0.5166,0.839370495335,3.794873977531963
"N#Cc1ccc(N2CCC(F)CC2)cc1Cl
",3.14998,0.741303471776,2.308108475348334
"O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1-c1ccccc1
",4.4527,0.184592268969,2.488621295745812
"CC(=O)C1=C(C(=O)[O-])S[C@H]2CCCCC2=[NH+]1
",-1.2521,0.6894195808470001,4.949233714099859
"C[C@](O)(CNS(=O)(=O)c1ccccc1F)c1ccccc1
",2.0117,0.892144204786,2.4724313067361425
"C[C@@H]1CC[C@H]([C@H]([NH3+])Cc2nccs2)C1
",1.7323,0.818714000027,4.312689419838547
"CC[C@H](C)n1ncc(C(=O)N2CCC(c3nc(C)no3)CC2)c1C1CC1
",3.44272,0.8018130848739999,3.19815026322812
"O=C(NC(=S)c1ccccc1)Nc1ccccc1Cl
",3.8372,0.799435983642,1.858410481986056
"COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1Cl
",4.21044,0.51572437281,2.2378655063248445
"CCO[C@H]1[C@@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21
",3.268,0.74944411309,4.948765445580726
"CC1CCN([C@@H](C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
",3.1553,0.605576037596,3.0049161925051
"O=C(COc1ccc(F)cc1)NNC(=O)Cc1cccc(F)c1
",1.7337,0.8310106837219999,1.7902330274117038
"CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)N(C)C)[C@@H]2NC(=S)N1c1ccc(Cl)cc1
",3.9875,0.692935828818,4.3734586310654855
"CCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2
",1.74532,0.8599448429080001,3.2332254033223853
"CCCCS(=O)(=O)CCN1C(=O)NC(C)(C)C1=O
",0.5317,0.7314690893000001,2.537235065926449
"CC1=N[C@H](CN2CCc3c(c(C(=O)N4CCOCC4)nn3CCCc3ccccc3)C2)N=C1
",2.2178,0.65274913919,3.5435913803936088
"CNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
",1.6082,0.84819961116,1.7822683106072983
"c1ccc(-n2ncc(CNC[C@H](c3ccco3)N3CCCC3)n2)cc1
",2.787,0.71395882889,2.926980768634463
"CC[C@H](C)C(=O)N1CCC[C@H](C(=O)Nc2cc(OC)ccn2)C1
",2.3134,0.905172629473,2.8988240102779805
"COC(=O)[C@H]1CCC[C@@H]1NC(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
",2.8748,0.786003282694,3.3436975631641985
"COc1ccc(Br)c(Cl)c1F
",3.2502,0.672656572548,2.137805641337017
"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2cccc(Br)c2)C[C@H]2CCCO2)cc1
",2.84372,0.479814623349,3.1385425532645925
"CCc1nc(NC(=O)C[NH+]2CCC[C@@H](Cc3nc4ccc(F)cc4[nH]3)C2)sc1C
",2.50542,0.577311646838,4.279059318695623
"Cc1ccn2cc(C(=O)N[C@H](C)C(=O)N3CCOCC3)nc2c1
",0.6198199999999999,0.917186501772,2.862405684129879
"COc1ccccc1[C@H]1C[C@H]1C(=O)Nc1ccc(C)c(C(=O)N(C)C)c1
",3.44762,0.877646181702,2.7550454575370384
"Cc1ccc(S(=O)(=O)N[C@@H](CO)Cc2ccccc2)cc1
",1.87692,0.861522786921,2.2175341750542668
"Cc1ccc(CN(C)C(=O)c2cnc3ccccc3n2)c(C)c1
",3.51884,0.7264475328899999,2.0468214297785683
"Cc1ccc(NC(=O)NC[C@H]2CCOC2)cc1NC(=O)NC[C@H]1CCOC1
",2.31102,0.612901315413,3.078135273106665
"Cc1oc(/C=N/NC(=O)C[NH+]2CCCCC2)cc1Br
",0.8694200000000001,0.645987657877,4.1486874050629785
"O=C1C[C@H](c2noc(-c3cccc(F)c3)n2)CN1c1ccccc1
",3.3962,0.7264068852869999,2.582722907876411
"Cc1nc(CCNC(=O)N[C@H]2CCCn3c(C)nnc32)cs1
",1.7282400000000002,0.905164405199,3.1320593951390823
"Cc1nonc1CN(C)C(=O)C[C@H](c1ccccc1)c1cccc(Cl)c1
",4.21202,0.626643064635,2.8034884855389457
"O=C(NNC(=O)C(=O)N1CCCC1)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",1.7719999999999998,0.42053920266,2.9651128165411653
"C[C@@H](Sc1nnc2ccc3ccccc3n12)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
",3.2589,0.35994303717,2.9567980339408244
"CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2)NC(=O)N1
",3.7538,0.764460190174,2.5634691508196106
"Cc1csc([C@H]2CCCCN2C(=O)c2cc(C(C)C)[nH]n2)n1
",3.66542,0.913816707821,3.0991482643344033
"CCc1nc(COC(=O)C[C@H](C)c2ccc(F)cc2)cs1
",4.0816,0.7267991884,2.633700276749181
"O=C(Nc1cccnc1-n1cccn1)N1CCC([NH+]2CCCC2)CC1
",0.9423,0.8860293528759999,3.600789281914688
"COc1ccc(C[NH+]2CCC(CO)(Cc3ccc(Cl)cc3)CC2)c(O)c1
",2.4543,0.7251834943000001,3.3714966412308134
"CCCC(=O)N1CCC[C@H]1C(=O)N(C)C1CCN(c2ccc(F)cc2)CC1
",3.044,0.785551081454,2.712705753405153
"COC(=O)C[C@H](C)NC(=O)c1ccc(-n2cc(C)cn2)cc1
",1.86212,0.861116875192,2.54878733605063
"C[C@@H]1CCCC[C@H]1CNC(=O)NCCn1cccc1
",2.6136,0.8400206324609999,3.114000331178315
"COCCNC(=O)c1cc(=O)nc2sc(N3CCC[C@@H](C)C3)nn12
",0.7635,0.8137845002259999,3.091539042330191
"CS(=O)(=O)NC1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1
",0.7779,0.898164098239,2.734897518449406
"Cc1ccsc1[C@@H](O)[C@]1(C[NH3+])CCc2ccccc21
",2.21602,0.8879587271889999,4.072765552623538
"CN(C(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C1(C#N)CCC1
",3.89868,0.8053807611480001,3.044781879910228
"Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1
",3.5056199999999995,0.65313062128,2.1495664564825483
"O=C([O-])C1(Cc2cccc(Cl)c2)CCCC1
",2.1928,0.811102901223,2.596723859963717
"O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1
",2.3535,0.940962798247,2.4572363410211717
"O=c1c2cnn(-c3ccccc3)c2nnn1C[C@H](O)c1ccccc1F
",1.8499,0.610396432925,2.797273483459941
"COCCn1cc(C(=O)N2CCC[C@@H]2Cn2cc(C)cn2)ccc1=O
",1.30442,0.801069030695,2.9871621077460557
"Fc1ccccc1[C@H]1c2cccn2CCN1C(=S)Nc1cccc(C(F)(F)F)c1
",5.448,0.4275004454199999,2.8870867541666634
"Cc1c([C@H](C)NS(=O)(=O)N2CCOCC2)cnn1-c1ccc(F)cc1
",1.54742,0.876777613404,2.8326252961069898
"O=C(NNC(=O)c1ccccc1F)C1=NC=C(Br)C1
",1.6677,0.818512530337,2.7140074340905542
"O=C(NCCOc1ccc2c(c1)CCC2)N1CCC[C@@H]1c1ccncc1
",3.4958,0.820307941383,2.7007565364069954
"CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(Cl)cc3C)c(C)s2)cs1
",5.50504,0.584006807173,2.4669709686181136
"CCCC[NH+]1CCN(C[C@H](C)O)CC1
",-0.6322,0.64597858541,4.673001408090786
"Cc1ccc(-c2nnc([C@@H](C)Nc3ccccc3OCC3CC3)o2)cc1
",5.00692,0.622721308785,2.630451329613789
"O=C(CCCC1CCCC1)N(C[C@H]1CCCO1)c1ccncc1
",3.9541,0.738424198603,2.832445332580976
"O=C(CNC(=O)c1ccccc1Br)N/N=C\c1cc(Br)ccc1O
",2.7973,0.47583837997,2.1720155824056318
"C[C@@H](C(=O)NCC(F)(F)F)S(=O)(=O)Cc1ccc(C(N)=O)cc1
",0.7673,0.801537334422,2.7591520746624236
"CCc1cc(CNC(=O)N(C)[C@H](C)c2ccc([S@@](C)=O)cc2)on1
",2.877,0.863179428074,3.395183212622837
"O=[N+]([O-])c1ccc(OCc2ccccc2)cc1Cl
",3.8272,0.60286867811,1.685511353593725
"CC(=O)Nc1cccc([C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@]23CCCCC(=O)N3)c1
",3.3816,0.754869112405,3.8374108955053265
"O=C(CCC(=O)c1cccs1)Oc1ccc2c(c1)CCC2
",3.8053,0.464368958582,2.144563923080341
"CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1
",3.4961,0.448322371426,2.472181903936759
"CC(=O)Nc1ccc(NC(=O)c2cccc(C(=O)OC(C)C)n2)cc1
",2.8575,0.80907428658,1.9719529084174443
"Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(C)n2)cc1
",3.52116,0.6772310685340001,2.3486705640305736
"Cc1cc(C(F)(F)F)nn1CCC(=O)[O-]
",0.35032,0.756135073005,2.9926348939518466
"Cc1cnc(C(C)(C)NC(=O)c2ccnc(OCc3ccccc3)c2)s1
",4.09062,0.6860201414839999,2.5206093231434945
"Cc1cc(C(=O)[O-])cc(C)c1OC[C@H]1CN(C)CCO1
",0.37634,0.813950679751,3.2631466984786286
"CCOCc1ccc(NC(=O)c2ccc3nncn3c2)cc1
",2.5181,0.784101344641,2.187666626417526
"COC(=O)c1ccc(/C=N/NC(=O)C2=NN=C(C3=C(C)NN(c4ccccc4)[C@@H]3C)C2)cc1
",2.8113,0.402098701135,3.4277398609983294
"C[C@H](NC(=O)c1ccncc1C#CCCO)c1cccs1
",2.3680000000000003,0.852823743469,2.9554013067361438
"CCONC(=O)c1cnc(Oc2ccccc2)cn1
",1.9502,0.8353223203710001,2.243719992475567
"CC(C)c1csc(NC(=O)c2cnccn2)n1
",2.3088,0.90602295122,2.2876271587636343
"Cn1cc[nH+]c1Cn1nnc2c(cnn2-c2ccccc2)c1=O
",0.1781,0.5538759369080001,3.3618302436971415
"COC(=O)c1ccccc1CS/C(=N/C#N)SC
",2.90648,0.365448859189,2.7831166567611465
"CCn1cc(C[NH+]2CCCN(C(=O)[C@@H]3CC[NH+](C)C3)CC2)cn1
",-1.9452,0.719659119613,5.5153766840433205
"O=C(c1ccc(O)c(Cl)c1)N1CCC(NS(=O)(=O)c2ccccc2)CC1
",2.6287,0.8314049381569999,2.006544768704968
"COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCCC1
",4.2747,0.683664521288,1.9537259477785331
"Cc1ccc(-c2nc(C(=O)NCCc3n[nH]c(=O)[nH]3)cs2)c(C)c1
",1.81084,0.66163613279,2.6388606320443166
"Cc1nc2nc(N)nn2c(C)c1CC(=O)NC[C@@H](c1ccsc1)[NH+](C)C
",-0.07066,0.577390339031,3.978405637306096
"C/C=C/CCNC(=O)Nc1cncc2ccccc12
",3.3225,0.638452668747,2.349119433035007
"Cc1ccc(C)c(OCc2nc(CC(=O)Nc3ccccc3)cs2)c1
",4.5201400000000005,0.678425967923,1.9622704669458724
"COc1cc(C(=O)N[C@H](C)c2ccncc2)nc2c(C)cc(F)cc12
",3.57692,0.769694254774,2.739114307096001
"Cc1c(NS(=O)(=O)c2ccc3c(c2)COC3)cccc1C(=O)[O-]
",1.18952,0.918341917177,2.641416215281525
"Cc1nn(C)c(Cl)c1[C@@H](O)Cc1ccc2c(c1)CCC2
",3.14672,0.930008438313,2.943154305871236
"CN(C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1)c1ccccc1
",4.1136,0.647968868892,2.2013037409610017
"CCCOC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1
",1.3066,0.800619916498,2.262211118575322
"Cc1ccccc1NC(=O)C(=O)NCCSCc1ccccc1F
",3.12222,0.615892125091,1.9864339352117373
"COC(=O)[C@]1(NC(=O)c2cccc(Cl)c2Cl)CCOC1
",2.0553,0.8705079204739999,2.9078846005765295
"CC(C)[NH2+]C[C@@H](C)[C@H](C)N(C)[C@@H](C)c1ccccc1F
",2.8149,0.8091137538609999,4.255049078013899
"CC(=O)CCC(=O)c1cc(C)nc2ccccc12
",3.09512,0.7629770152259999,1.956988656761144
"CN(C[C@H]1CCCO1)C(=O)NC1CCN(c2ccc(C(C)(C)C)cc2)CC1
",3.7733,0.847733154587,2.7326515023930087
"CCCC(=O)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1
",2.568,0.865413474482,2.745632554038924
"CCOc1cc(/C=C/c2nccc(-c3cnn(C)c3)n2)cc(Cl)c1OC
",4.1082,0.628452855041,2.6553548532890243
"N#Cc1ccc(/C=C/C[NH2+]CCN2CCN(c3ccc(F)cc3)CC2)cc1
",2.09618,0.767776302514,2.9188311225001438
"CCO[C@@H]1C[C@@H](N(C)C(=O)c2cn(C)nc2C)C1(CC)CC
",2.78432,0.806827432691,3.8805786016617
"CCCS(=O)(=O)N1CCC[C@H](c2nc(CNC(C)=O)cs2)C1
",1.6984,0.8576814349770001,2.9804945239447034
"O=C(NC1CCCCC1)N1CC[C@@]2(O)CCN(c3cccc[nH+]3)C[C@H]2C1
",1.8061,0.851928706983,4.1807097287921
"CCCCCC(=O)Nc1ccc(F)c(F)c1F
",3.6227,0.606595536258,1.8152170835127968
"CC(=O)N1CCC(NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)CC1
",1.9195,0.8925779769959999,2.7464828011371707
"O=C(Nc1ccc(Cl)cc1)N(Cc1cccc(F)c1)c1nnc2n1CCCCC2
",5.0357,0.624806041302,2.42375942701573
"Cc1csc([C@H](NC(=O)NCc2ccccc2C)C2CC2)n1
",3.71044,0.858712153763,2.756563152671873
"Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1C
",2.5726400000000003,0.94493104229,2.115636332982776
"Cc1cccc(NC(=O)CN2CCC[NH+](Cc3ccccc3)CC2)c1C
",2.03274,0.8680982886190001,3.3773331757676357
"CC(C)[C@H](NC(=O)NC[C@@H]1CCC[C@H](O)C1)c1nnc2ccccn12
",2.2767,0.7766368628110001,3.4988092740066925
"Cc1nc(COc2ccc([C@@H]3NC(=O)c4cc(Cl)ccc4N3)cc2)no1
",3.46452,0.714857344736,2.9542371757676342
"Cc1nc(C2CCCC2)sc1C(=O)NCCC[NH+]1CCC(O)CC1
",1.26862,0.6834938334399999,3.6607672521505528
"Cc1ccc(C[NH+]2CCC[C@@H]2C[C@H](O)c2ccccc2)s1
",2.72752,0.86767988669,4.395754680303674
"N#C[C@@H]1CN(C(=O)c2ncoc2-c2ccco2)CCN1Cc1ccccc1
",2.78478,0.7050004726479999,3.137857465084545
"CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)NCC)cc2)CC1=O
",2.0234,0.806121664721,2.3856619369070806
"NS(=O)(=O)c1ccc(N/N=C(\c2ccccc2)c2ccncc2)cc1
",2.5935,0.543193973159,2.139478159253565
"C[C@@H](NC(=O)N1CCC[C@H]1Cc1cccc(F)c1)c1nc2ccccc2[nH]1
",4.1797,0.6991428683069999,2.9946269890829966
"COc1cccc(CNc2cc(-c3ccccc3)nc3ncnn23)c1OC
",3.4206,0.55563039727,2.2919210932888467
"COc1ccc(C)cc1NS(=O)(=O)c1cccc(C#N)c1
",2.6761,0.937562241547,1.8853033021297807
"O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccc(I)cc1
",4.2111,0.44309402519,2.1040542086722933
"CC(C)c1nc(NC(=O)N[C@H]2CCN(c3ccccc3F)C2=O)n(C)n1
",2.0046,0.8767332879549999,3.1210114065368657
"C=CCON=C1CCCCC1
",2.5091,0.34615183802500005,2.8248974516818457
"COC(=O)c1ncn2c1C(=O)N(c1ccc(C)c(F)c1)[C@](C)(C(=O)NCc1ccccc1OC)C2
",2.86132,0.540529211888,3.191767966381168
"C[C@@H](COc1ccccc1CO)C(N)=O
",0.6791,0.761843321183,2.442591161580687
"COc1ccc(N2C[C@@H](NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1
",1.2514,0.7054444693549999,2.6071370026644067
"[NH3+]CCc1cc(F)c(OCc2noc(C3CC3)n2)c(F)c1
",1.5886,0.8857971645749999,3.1008749111753247
"O=C(CSc1nnc2n1CCCCC2)c1ccccc1OC(F)F
",3.5809,0.572358491569,2.368369258839518
"Cc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)cc1
",2.19882,0.669697095916,2.2457425871767587
"CCc1nc2sc([C@@H](c3cccc(OC)c3)[NH+]3CCN(CCO)CC3)c([O-])n2n1
",-0.2824,0.568581291145,4.3583181314581925
"C[C@H](c1nc2ccccc2s1)N1CC[NH+](CC(=O)N(CCC#N)c2ccccc2)CC1
",2.50468,0.619894788129,3.846151389906372
"COc1cccc(C(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)c1OC
",2.5118400000000003,0.8235179024779999,2.1376496541457133
"O=C(c1cc(OCc2ccccc2)ccc1O)N1CCOC[C@H]1C1CC1
",3.2222,0.882747389854,2.656663021921481
"C[C@H]1C[NH+](C)CC[C@@H]1NCc1c(F)c(F)cc(F)c1F
",1.2557,0.640376808635,4.6916886038968215
"CCOc1ccc(NS(=O)(=O)c2cccnc2N2CCN(c3cc(C)ccc3C)CC2)cc1
",4.22454,0.539434393298,2.267031225430854
"CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2C[NH+]2CCCC2)C1
",0.1531,0.757353531094,3.744634015684476
"CC[NH+](CC)[C@@](C)(CC)[C@@H](O)Cc1nc2ccccc2s1
",2.2931,0.824899767868,4.212446259593081
"COc1ccccc1NC(=O)[C@H]1[C@H](C)Nc2ncnn2[C@@H]1c1ccc(C)cc1
",3.25342,0.717602730636,3.58829272496292
"CCOc1ccc(NC(=O)N2CCC(C)CC2)cc1CO
",2.8414,0.8903736020630001,1.994161221475196
"COc1ccc(CN(C)C(=O)c2cn(Cc3cccnc3)nn2)cc1C
",2.31062,0.682345980219,2.267845913580084
"C[NH+]1CCC[C@@H]1CNC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1
",-0.7927,0.776873896234,4.2878041632200405
"Cn1ncc2c(Nc3ccccc3Cl)ncnc21
",2.7603,0.764603965819,2.0833287396013827
"Cc1cc(NC(=O)CCc2ccc3c(c2)OCO3)n(C)n1
",2.02852,0.938621086209,2.152767466586015
"Cc1cc(CCCC(=O)N(C)[C@@H](C)c2sc(C)nc2C)c(C)s1
",4.980580000000002,0.7049499883429999,3.1384306850842583
"O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CCN(C(=O)c3ccco3)C[C@H]12
",2.6923,0.7189859780750001,3.1851851057066742
"CSc1ccc(/C=C/C(=O)Nc2cc(F)ccc2F)cc1
",4.3386,0.644217049916,1.9983854718011396
"Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccccc1
",2.37754,0.371197350355,2.4896620252335016
"O[C@@H](c1ccn(C[C@H]2CCCc3ccccc32)c1)C1CC1
",4.0516,0.865492676119,3.4462157990982347
"Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)Nc2cccc(Cl)c2)o1
",5.36932,0.547646408275,2.3242502797053977
"COc1ccc(NC(=O)c2ccc3c(OC)n(C)nc3c2)cc1OC
",2.8514,0.7666539891159999,2.1759932141986202
"CCOC(=O)c1ccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
",4.316,0.474495561848,2.2062825039388065
"Cc1cc(OC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc(C(C)C)c1
",2.68902,0.360708061812,3.294835839199706
"Cc1ccccc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
",3.51982,0.519919217297,2.496514697715103
"C[C@@H]1C[C@H]([NH3+])CN(CC(=O)N2CCSc3ccccc32)C1
",1.0776,0.901226496982,3.751372280813241
"Cc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccccc1N1CCOCC1
",1.73132,0.853871060275,2.0039652112760944
"COc1cc(CCl)cc(Cl)c1OC[C@@H]1C[C@H]2CC[C@@H]1C2
",4.9024,0.688421633871,4.013804808137541
"CC[C@@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1cccc(C)c1Cl
",1.55052,0.7105111342730001,4.202585540146061
"CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C
",1.0804200000000002,0.819073957202,2.0077496587636325
"O=C(Cc1cc(F)ccc1F)N[C@@H]1CCN(c2ccccc2)C1=O
",2.4290000000000003,0.935862880979,2.523319359072273
"COCC[NH2+]C[C@@H](O)c1cncn1C(C)C
",-0.2928,0.652187019926,4.385786511302657
"CCc1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1
",3.5605,0.681438176522,1.9090699468471597
"C/C=C/c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c(OC)c1
",3.4364,0.272956188417,2.4462318874085245
"C[C@H]1CC[C@@H](C)C[NH+]1CC(=O)NC1CCCC1
",0.7485,0.761125174211,4.509507339063887
"CNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1
",4.91038,0.305471774164,2.3780967910101443
"CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2c(c1=O)S[C@H](C)C2
",3.95596,0.584053410968,3.0415566834850303
"CC(=O)NCCN1CC(=O)N(c2ccccc2-c2ccccc2)C[C@@H]1Cc1ccccc1
",3.7496,0.60672455444,2.7316404956974303
"N#Cc1cccc(NC(=O)c2ccc(C[C@H]3CC(=O)NC3=O)cc2)c1
",2.01578,0.840304673612,2.588622996153422
"[NH3+][C@H](C(=O)N1CCC(Cn2cc(CO)nn2)CC1)C1CCCCC1
",0.1998,0.822261363169,3.4900154735715847
"C[C@H](NC(=O)c1ccc(NC(N)=O)cc1)C(=O)[O-]
",-0.9546,0.667908002347,2.700358881526657
"CCNC(=O)[C@H](C)NC(=O)C[C@@H]1C[NH2+]CCO1
",-2.0205,0.554193302627,4.222311723400023
"Cc1cc2n(n1)[C@H](c1cccnc1)Nc1ccccc1-2
",3.22592,0.720469266405,3.0468332079014093
"CCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCC)cc1
",3.4774,0.8004638404009999,1.6578667406416017
"C[NH2+]C[C@@]1(c2ccccc2F)CC[C@H]1C
",1.6866,0.784439247184,4.136288922042129
"Cc1ccc(C(=O)Nc2nn(C)c3c2[C@H](c2ccco2)CC(=O)N3)cc1[N+](=O)[O-]
",2.95612,0.51060915527,3.343472265944857
"O=C(C[NH+]1CCN(C[C@H](O)c2ccccc2Cl)CC1)NC1CC1
",-0.1475,0.6975978653020001,3.861363080579583
"CN(c1nc2ccccn2c(=O)c1[N+](=O)[O-])C1CCC(C)(C)CC1
",3.0077,0.631423365357,2.844718817976032
"O=C1CC[C@H](C(=O)N2CC3(CCCC3)c3ccccc32)O1
",2.5506,0.74352318877,3.5464247937967386
"Cc1ccc(C)c(CSc2nc(=O)n3ccccc3n2)c1
",2.99864,0.6900801825489999,2.3445966973552466
"C/C(Cl)=C/Cn1c(SCCBr)nc2c1c(=O)[nH]c(=O)n2C
",2.0529,0.6260446612830001,3.0815707459382415
"Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCO[C@H](C)C2)c1
",1.11634,0.828917667878,2.9390121044986888
"COc1ccsc1C[NH+](C)[C@H](C)C1(C)CC1
",1.96,0.835056760558,4.637081661668581
"CCO[C@@H](C)c1noc(CNC(=O)N2CCC[C@H]2c2ccc(C)s2)n1
",3.58372,0.8262568239720001,3.4898297448784072
"C=CCN(CC(=O)[O-])C(=O)NC1CCCC1
",-0.1235,0.683423553844,2.893604769054626
"COc1ccc([C@@H](C)C(=O)OCc2cccnc2Cl)cc1OC
",3.5991,0.58107909648,2.5569356323547314
"O=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(F)cc1F
",2.3037,0.575372691831,2.242543543868951
"Cc1ccc([C@H](Cc2ccsc2)NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)nc1
",2.24362,0.4233581053,3.1527338457389984
"CN(C)c1cc(CNC(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc[nH+]1
",2.127,0.834592079717,3.3599177309666364
"CC[NH2+][C@@H]1C(=O)Nc2cc(O[C@H](C)COC)c(Cl)cc21
",1.3302,0.8420364536949999,4.237780469758522
"CC(=O)NC[C@@H]1CCC[NH+](CCCc2nc(-c3ccccc3)no2)C1
",1.1002,0.800030974303,3.991348737442857
"CCOC(=O)[C@@H](C)Sc1nnc(COC)n1N
",0.182,0.454105558867,2.8728850373752994
"C[C@@H](CC#N)N(C)C(=O)c1cccc(OCC(F)F)n1
",2.09968,0.8047885756730001,3.2452368150287447
"Cc1nccn1-c1cncc(N2CCC[C@H](c3ccccc3)CC2)n1
",3.74482,0.711130835306,2.8125412093829034
"C=CC[C@H]([NH2+]CCC)C1([NH+]2CCCCC2)CCCC1
",1.2861,0.655517700505,5.471644881576744
"CCn1cc[nH+]c1N(CC1CC[NH2+]CC1)C1CC1
",0.2643,0.819142850252,4.922128443743393
"O=C(c1ccc(NCc2ccccc2)nc1)N1CCCN(c2ncccn2)CC1
",2.8362,0.719456247826,2.139156334759148
"Cc1ccc(NC(=S)NNC(=O)CSC(C)(C)C)cc1C
",3.15274,0.580536873728,2.28358263142118
"COc1cccc(NC(=O)CCNC(=O)Cc2ccccc2)c1
",2.3827,0.82511064591,1.5832607519948123
"COc1cc2c(cc1NC(=O)Cn1cnc(C#N)n1)oc1ccccc12
",2.69648,0.605562044292,2.4475870279251986
"C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@H]2CC[C@]1(O)C3
",2.8203,0.7515111240469999,5.9900827464918045
"C[C@H]1CN(Cc2ccccc2)C(=O)C[NH2+]1
",-0.0193,0.744725722378,3.5338333274692504
"Cc1ccc(C(=O)NNC(=O)c2nonc2N)s1
",0.09652,0.680596960326,2.487612041376529
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccnc2Cl)C1
",0.8742,0.845457918696,3.904530824313252
"C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1cccc(C(F)(F)F)c1
",2.1612,0.901510349544,2.8966398516634424
"C[C@H]1CN([C@@H](C)c2nnnn2-c2ccccc2)C[C@@H](C)O1
",1.8325,0.867625892248,3.304148993040118
"CCC[C@@H](NC(N)=O)C(=O)N1CCc2cc(F)ccc2C1
",1.5474,0.8915888512540001,2.6392655242427754
"COc1cc(OC)c(OC)cc1CS
",2.1422,0.780927711999,2.0509324075544875
"Cc1ccc(NC(=O)C(=O)NC[C@@H](C2CCCCC2)[NH+](C)C)c(Cl)n1
",1.19152,0.546921406203,3.673841263617741
"O=C(NCc1ccc(Cn2ccnc2)cc1)c1ccc2ncccc2c1
",3.4096,0.592357891774,2.0233719470061193
"COc1ccc(N[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1F
",4.23522,0.823990359655,2.3153900966404457
"COc1ccccc1/C=C1\N=C(c2cc(Cl)ccc2Cl)OC1=O
",4.3465,0.5865046888490001,2.1976720806661407
"C[C@H](NC(N)=O)C(=O)N1CCCC[C@H]1CCc1ccccc1
",2.0571,0.877268250775,2.743819288039292
"CN(CCOc1ccccc1)C(=O)N[C@H]1CC[NH+](CC2CC2)C1
",0.774,0.793093117025,4.026871999788471
"Cc1cccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2Cc2ccccc2)c1
",2.89712,0.789124198407,2.4951848769132248
"C[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc12)c1ccccc1
",3.4397,0.605201717487,2.9779234797000864
"CCC[NH2+][C@H](C)c1ccc(Cl)cn1
",1.7694,0.793021174348,4.111835128620491
"C[C@H]1CC(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)C[C@@H](C)O1
",4.1109,0.871707630687,3.407737814640665
"CC(C)C[C@H](NC(=O)Cc1cccc(F)c1F)C(=O)Nc1nccs1
",3.1334,0.779253974791,2.7191349091026886
"CC[C@H]1C(=O)NCCN1C(=O)[C@@H](C)CCc1ccccc1F
",2.1314,0.909144574137,3.0908271878074243
"O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)N[C@@H]1CCC[C@H]1CO
",2.8484,0.7445987703329999,3.2433133580961746
"O=C(N[C@@H](CC(F)(F)F)c1ccc(F)cc1)[C@@H]1COc2ccccc2O1
",3.7754,0.810070029492,3.0311118168626465
"C[C@H](Nc1ccc(CC#N)cc1)C(=O)NC[C@@H]1COc2ccccc2O1
",2.50928,0.834354797493,3.0013684575370387
"C/[NH+]=C(/NCc1ccnc(-n2ccnc2)c1)NCc1ccc(C)cc1C
",0.82994,0.478952447254,3.0809617971559686
"C[NH2+][C@H](Cc1ccccc1Cl)C(C)(C)OC
",1.8693,0.843736310222,3.6880236392909462
"N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@H]1CCC[NH+]2CCCC[C@H]12
",3.62578,0.698983474039,4.439385016848315
"CN(C)c1nc(N)nc(Cc2[nH+]ccn2C)n1
",-0.7368,0.7895999541359999,3.972512408354468
"CC#CCCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
",3.204,0.7432127265809999,2.2989599533112863
"Cc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)c1CCO
",1.25212,0.294188229205,2.44276227296594
"Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)N(c2ccc(C)c(C)c2)C(=O)N=C1[O-]
",2.51616,0.765274121073,3.943289610577304
"CCOC(=O)[C@H](N)c1ccc(CC)cc1
",1.8119,0.7713027534360001,2.280591161580686
"COc1ccccc1N(C)C(=O)COC1CCCCC1
",3.0073,0.821434682416,2.0931627589541897
"COCC(=O)NNC(=O)c1ccccc1C
",0.40242,0.743186316675,1.7135568669567256
"COc1ccc(C(=O)NCc2ccc(C(=O)Nc3ccc(C)cc3)o2)cc1
",3.77892,0.676687696663,1.791913374425434
"CC(C)(C)c1ccc(NC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)nn1
",3.4217,0.75747474117,3.0003610944263186
"CC(C)(C)C(=O)Cn1ncnc1-c1cccc(C#N)c1
",2.43198,0.856559532079,2.570676634552278
"O=C(C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[NH2+]C1)OCCc1ccccc1
",-0.5372,0.680989763539,3.8434299476628797
"CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC)CC1
",-0.4982,0.848571733153,2.470169866927081
"C[C@@H]([NH2+]C[C@H]1CN(Cc2ccccc2)CCO1)c1nc2c(s1)CCCC2
",2.5473,0.845712683356,3.8062932847098665
"CCCc1nsc(N2CCO[C@H](CC(=O)[O-])C2)n1
",-0.1642,0.763035646869,3.63692935663978
"C/C=C/C[S@](=O)CC(=O)Nc1c(C)cccc1C
",2.56674,0.829867816829,3.0920195958123724
"O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
",3.7131,0.627889956778,2.5120716086166723
"Cc1ccc([C@@H]2OC(=O)C(Cl)=C2Cl)cc1
",3.28212,0.695241856465,2.9057450077345313
"CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(C)cn23)n(C)c1=O
",1.6528599999999998,0.546433497714,2.6842233341363464
"CCC([NH3+])(CC)c1nc(CSc2ccccc2Br)no1
",3.3816,0.789531503461,3.3062603008859432
"O=C(NCc1ccccn1)c1n[nH]c2cccc(Cl)c12
",2.5413,0.775739705185,2.242227201226981
"C#CCN1CCN([C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
",1.6279,0.755661748968,2.7179323524828116
"Cc1cc(F)c(NCC(=O)N2CCCC2)c(I)c1
",2.7730200000000003,0.8343728265070001,2.3784545029149906
"Cc1c(C(=O)NCc2ccc(C[NH+]3CCC[C@@H](C)C3)cc2)cnn1-c1ccc([O-])nn1
",0.7891199999999999,0.624251660874,4.36941247634302
"Cc1ccsc1CNC(=O)NCc1nc(C(=O)[O-])cs1
",0.87592,0.8699735878049999,2.9152226635233056
"Cc1ccc(S(=O)(=O)c2cn(CC(=O)NCC[NH+](C)C)c3ccccc23)cc1
",1.04322,0.631121377027,2.9073010357869222
"CCc1nnc([O-])c(C(=O)NCC(C)(C)c2ccncc2)c1CC
",1.7776,0.8793681129269999,3.1317286081858238
"CSc1ccc(C[NH+](C)CC(=O)C2=c3ccccc3=[NH+][C@@H]2C)cc1
",-1.0545,0.692246649762,4.805483274325841
"N[C@@H](c1ccc2[nH]c(=O)oc2c1)C(F)(F)C(F)(F)F
",2.3185,0.8313564433889999,3.319019091366953
"Cc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1
",4.42404,0.447596921901,2.3203891931128857
"CC[NH2+][C@@H](Cc1ccn([C@H](C)CC)n1)c1ncc[nH]1
",1.4443,0.800943675153,4.481052732110717
"COCCOc1ccc(NC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)cc1F
",3.8448,0.7399874177269999,2.9285806281206583
"CC[C@H]1CCC[NH+](CC(=O)Nc2nccs2)C1
",0.7865,0.8478914333319999,4.531985493399022
"CC(=O)N1CCC(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)CC1
",1.3814,0.469434061142,2.02446104738841
"C[C@@H]([NH2+]CC1CCCC1)c1nc2ccccc2s1
",3.1109,0.888533980854,3.53498119647586
"COc1ncccc1CNC(=O)N1CCC[C@H]1CN1CCOCC1
",1.0964,0.884772711141,2.7729730177665197
"Cc1nnc2sc(SCc3ccccc3Cl)nn2c1=O
",2.80012,0.6889131073450001,2.4422388723145154
"COc1ccc(OC)c(C(=O)N(CCn2nc(C)cc2C)c2nc3ccccc3s2)c1
",4.47384,0.408869011354,2.362539717588412
"Cc1ccc(C[C@H](C)NC(=O)Nc2ccccc2CC(=O)N(C)C)c(C)c1
",3.68684,0.7955321660119999,2.5962905712189173
"O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)NCc1nc2ccccc2s1
",3.6457,0.6203059569780001,3.151002547849884
"Cc1ccc([C@@H]2c3ccccc3CCN2C(=O)c2c(-c3ccccc3)noc2C)cc1
",5.74634,0.425504058426,2.630603697598678
"CCC[NH2+]CCO[C@@H]1CCOC2(CCC2)C1
",1.0781,0.6996580756119999,4.906931874712134
"COC(=O)c1cncc(C(=O)NC[C@@H](O)c2cccc(C)c2)c1
",1.64002,0.82606106403,2.4908938054316536
"COCS[C@H](C(C)C)n1nnc2ccccc21
",2.923,0.759324345285,3.3280109989137605
"Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(Cc3cc(C)on3)CC2)cc1
",2.37194,0.661505939429,3.5654747163896445
"CC(=O)N1CCCc2cc(S(=O)(=O)N(C)[C@H](C)c3ccc(F)cc3)ccc21
",3.5065,0.784602179169,2.7035383882667356
"CCc1ccsc1C(=O)Nc1cnn(C)c1
",2.2963,0.8884324987960001,2.312354629194486
"CC(C)[C@@H](NC[C@@H](c1cnn(C)c1)[NH+](C)C)c1ccc2c(c1)CCO2
",1.5275,0.808793932941,4.131908577876395
"COc1ccc2c(c1)CCC[C@H]2[NH2+][C@H](c1nc(C2CC2)no1)C(C)C
",3.2937,0.8596573802159999,4.064663547695308
"C[C@H]1CCCC[NH+]1C[C@@H]1CCCN(C(=O)Nc2cccnc2)C1
",1.7828,0.899180165259,4.225685983698888
"NC(=O)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCCc2ccccc2)C3=O)CC1
",2.2529,0.727535162971,2.118383249056944
"N#Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
",2.46508,0.807649492904,1.9324625864853304
"Cc1ccc(C[NH2+]Cc2cnc(C)n2-c2ccccc2)s1
",2.8142400000000003,0.7669753688779999,3.2470105813401138
"CCS(=O)(=O)[N-]c1ccc([C@@H](C)[NH2+][C@@H]2CCN(C(C)=O)C2)cc1
",1.2867,0.8569009083470001,4.963560411376881
"CCC(CC)NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
",3.1218,0.884939298136,2.059543293500509
"Cc1ccc2[nH]c(SCc3nc(-c4cccs4)no3)nc2c1
",4.2751199999999985,0.543343630726,2.4138876175417856
"Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)NCc1ccc(Br)cc1
",3.84072,0.472840578651,2.25736204704946
"COc1ccccc1OC[C@H]1CN(C(=O)Cc2cccs2)CCO1
",2.6056,0.8036134548430001,2.5853774133709155
"Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
",1.61612,0.670009062156,2.6769380606709987
"O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)c1ccn(-c2ccc(F)cc2)n1
",3.0416,0.668338081185,2.291607127550355
"O=C(NCCCc1ccccc1)N1CCC(c2cccs2)CC1
",4.2699,0.783573632474,2.0295691847385413
"CCN(C[C@H]1COc2ccccc2O1)C(=O)Nc1ccc(OC)c(F)c1
",3.5281,0.865606080829,2.6287107308611883
"COCCN(C1CC1)S(=O)(=O)c1cc(N)c(Cl)cc1C
",2.03012,0.8184648776360001,2.4398946052608146
"Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cccc1[N+](=O)[O-]
",3.60642,0.408943197808,2.7845020226176214
"CC[NH+](CCC#N)[C@H](C)C(=O)Nc1ccccc1SC
",1.55398,0.7567331607269999,4.129166204024257
"CCc1nc(CCNC(=O)N[C@H]2CCC(=O)N(C)C2)sc1C
",1.47642,0.8697941594930001,3.0883379035159506
"COC(=O)c1cc(F)ccc1Cn1c(C(F)(F)F)csc1=O
",2.9026,0.634749124982,2.5990031485818026
"N#C[C@@H]1CN(C(=O)Nc2cccc(F)c2C(=O)[O-])CCO1
",-0.054520000000000006,0.8465550633419999,3.4954496091234124
"CC(NCCC(C)C)=C1C(=O)N(C)C(=O)N(C)C1=O
",0.9465,0.616781642169,2.5880674678573268
"O=c1c(C(F)(F)F)cccn1[C@H]1C=CCCC1
",3.1483,0.684824631692,3.318025626573335
"O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c(Cl)c1)C2
",1.8914,0.877001299281,4.030633611883839
"COc1cccc(C(=O)n2nc(-c3ccccc3C)nc2N)c1
",2.53282,0.8022679582340001,2.129781193092178
"CN(C[C@H](O)C1CC1)C(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
",1.6234,0.64595891839,2.959351958825461
"Cc1ccc(-c2csc(NC(=O)CS(=O)(=O)C3CCCC3)n2)cc1
",3.41442,0.864039324773,2.3060825777456757
"Cc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1C#N
",3.43888,0.619163317138,2.2315621880714267
"O=C([C@@H]1CCCCN1C(=O)c1cccc2[nH]ccc12)N1CCOCC1
",2.0214,0.913228670182,2.6723212196355157
"C[C@H](NC(=O)c1ccco1)c1ccc2ccccc2c1
",3.9238,0.753320161251,2.2299384949580108
"Cc1cc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)no1
",2.74782,0.8698172170649999,3.951550190967722
"Cc1ccc(F)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1
",3.67654,0.647239940776,3.043038259316032
"CC(C)(C)C(=O)NCCNC(=O)N[C@H]1CCC[C@@]1(C)CO
",0.999,0.578923822454,3.4989235994945598
"O=C(OCc1nc2ccccc2c(=O)[nH]1)c1cccnc1Oc1ccccc1
",3.4674,0.5268316824889999,2.212051447101688
"O=C(Nc1cc(Br)ccc1Cl)N[C@H]1CCOC1
",3.0129,0.870801930845,2.550431191221453
"CC[NH+]1CCN(c2c(N)cc(C)cc2Br)CC1
",1.06452,0.8117727174580001,4.001648251234991
"O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(-n2cnnn2)cc1
",2.8231,0.477848005061,2.026262114422348
"CCc1cc(OC(=O)[C@@H](C)NC(C)=O)ccc1Cl
",2.3324,0.6750235253829999,2.4939992661420423
"Nc1ccc2nc(Sc3nc4ccccc4s3)sc2c1
",4.6394,0.523260831796,2.28918646031973
"O=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)NNC(=O)c1cccnc1
",3.1001,0.5107799119950001,1.934372243115293
"Cc1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)[NH+]2CCCCC2)cc1
",2.95352,0.759450974745,3.50301305642602
"CC[C@H](CC#N)NC(=O)N1CCC[C@@H](C)C1
",2.12018,0.7994428975300001,3.1183824504147166
"CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCO[C@@H](C)C3)cnc21
",0.3557,0.8944595409899999,2.9149941986751635
"O=C(NCc1ccc(F)cc1)c1cccc(N2CCCCS2(=O)=O)c1
",2.6857,0.905536894011,2.100198365104053
"CCCc1noc(CSCc2nc(C3CC3)no2)n1
",2.7159,0.767469845795,2.7317566358322107
"COC(=O)c1cc(/C=C(/C#N)C(=O)c2ccc(Cl)cc2F)c[nH]1
",3.3836800000000005,0.394611116394,2.745627685061745
"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Oc1ccccc1F
",2.89512,0.535233738552,2.481437390022796
"C=CCN(Cc1cccc(C#N)c1)C[C@H](O)c1cccc(F)c1
",3.4189800000000004,0.780927864525,2.763633613123961
"CC(=O)c1cccc(OCC(=O)N(CC(N)=O)C(C)C)c1
",0.9903,0.7696126369149999,2.0814955435090923
"Cc1ccc(C[NH2+]Cc2ccc(Oc3cnccn3)cc2)c(N(C)C)c1
",2.90692,0.70655408884,3.0878701048482764
"CCOC(=O)c1ccc(NC(=O)[C@H](C)[C@H]2SC(=O)NC2=O)cc1
",1.7895,0.800692176189,3.0422439278604
"CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc2c(c1)OCCO2
",2.6677,0.79725243317,2.4890650459617683
"C[NH2+]C1CCC([NH+](C)[C@H]2CCCC[C@@H]2C)CC1
",0.5842,0.73394563593,5.752874646756196
"COc1ccc([C@@H]2[C@H](C(N)=O)C(C)=Nc3ncnn32)c(OC)c1
",1.0922,0.921109793096,3.3342098275856746
"CCC[NH2+][C@H](c1cc(Br)ccc1F)[C@H](C)OC
",2.6376,0.8559578078039999,4.249713402756743
"C[C@@H](C(=O)NC1(C)Cc2ccccc2C1)c1ccc(Cl)s1
",4.1787,0.867831373797,3.2251047096044623
"CCc1c(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cnn1-c1ccccn1
",0.7213,0.911264274053,5.029040653781047
"C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nccs1
",2.3114,0.7819443944650001,2.6882471973368847
"O=C(NCCc1ccccc1)c1ccc2nc(-n3cccc3)sc2c1
",4.0595,0.5700225713629999,2.0635237933492
"CC(=O)N1CCC(C(=O)NCCc2ccc3c(c2)CCO3)CC1
",1.5387,0.925045935373,2.0846887240227847
"Cc1ccc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)c1
",1.93284,0.927253943136,3.23519981362659
"O=C1C=C(c2ccccn2)Nc2ccccc2N1
",2.4867,0.799997412703,2.4895916233794324
"Cc1csc(-c2cccc(NC(=O)N3CCCC3(C)C)c2)n1
",4.52482,0.8462146260369999,2.4037528857227386
"COc1ccccc1C(=O)N1CCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1
",4.4722,0.585247513848,2.258522891156417
"CC(C)CC[NH2+][C@H]1CCC[C@H]1[C@@H]1CCC[NH2+]1
",0.4904,0.697978710598,5.8174519416017665
"C[C@@H]1C[C@H]1NC(=O)N1CCC[C@@H]1c1cccc(F)c1
",3.0806,0.861852403329,3.0539352014735397
"Cc1nccc(CNC(=O)N2CC[C@@H](C(=O)[O-])[C@H]2C)n1
",-0.54508,0.831748833868,3.780937952276005
"C[C@]1(O)CC(=O)C=C(c2ccncc2)C1
",1.5789,0.76023587456,3.172035090822176
"CN(C)c1ccc2c(c1)OCCN2C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
",3.3534,0.607035050928,2.361778326477646
"C[C@H](c1ccccc1Cl)N(C)C(=O)c1cccn1C
",3.5117,0.822893208935,2.6366031978758286
"COC[C@@H]([NH2+]Cc1ccc(C)cc1)c1ccc(F)c(F)c1
",2.72432,0.865903801276,3.4146538621468343
"CCn1nc(C)c(NC(=O)N[C@H](C)C2CCC2)c1C
",2.82994,0.872153444602,2.751280521231207
"COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)c1
",3.4738,0.646879617558,2.4800240831242033
"C[C@@H](N[C@H](CO)c1cnn(C)c1)c1cc(Cl)ccc1Cl
",3.1111,0.879961145063,3.1670750152130682
"Cc1cc(C)n2c(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nnc2n1
",3.4201,0.369246416032,2.7587140535384016
"Cc1cc(CN(C)C(=O)c2ccccc2C(=O)c2cccs2)no1
",3.5477199999999995,0.650622200494,2.279984613944768
"O=S(=O)(c1ccc(C[NH2+]Cc2cccc(F)c2)cc1)N1CCCC1
",1.8738,0.871147611153,2.751725111682326
"CC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
",2.5558,0.803671884278,2.7002554814135347
"CC(C)c1ocnc1C[NH+]1CCCC[C@@H]1C(N)=O
",0.2207,0.824681655317,5.042351009449908
"Cc1ccc([C@@H](C)n2c(CCl)nc3cnccc32)cc1F
",4.22692,0.650902111494,2.9047399116905126
"Cc1cccc2[nH+]c(CNC(=O)N(C)Cc3ccccc3C(F)(F)F)cn12
",3.42222,0.729016504228,3.3531887310687907
"CC(C)CCN(C)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
",0.9885,0.7871539671250001,3.168016899784397
"O=C(CC12CC3CC(C1)CC(CC(=O)Nc1ccccc1)(C3)C2)Nc1ccccc1
",5.6306,0.6422021248040001,3.4079097730076433
"COc1ncnc(SC2CCCCC2)c1N
",2.4922,0.820219621317,2.661959846585789
"CC1(C)CCC[C@]1([NH3+])CCO
",0.5596,0.6175499127340001,4.422538950983166
"CS(=O)(=O)c1ccc(NC(=O)NCCCCn2ccccc2=O)cc1
",1.8537,0.738604085623,2.058192115297521
"Cn1cc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cn1
",2.5603,0.917851872693,2.7888446661181696
"C[C@@H]1CCCC[C@H]1NC(=O)CSCc1csc(-c2ccco2)n1
",4.3312,0.8071353891799999,3.1415549660759154
"CC(C)[C@@H](NCC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1
",4.0822,0.7617578584360001,2.323133119455875
"Cc1ccc(OC(=O)[C@H]2CC(=O)N(CC3CC3)C2)cc1
",2.15892,0.6257198257240001,2.5153032069701364
"Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(N)=O)c(C)c1
",2.8083400000000003,0.884684827692,2.2115109757613247
"Cc1cnn([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)c1
",-0.09318,0.814663934489,3.117791440513064
"COc1cc(Br)c([C@H]2CC[NH2+]C[C@H]2C(C)C)cc1OC
",2.7892,0.906923472607,4.1368898403878935
"C[NH+]1CCC[C@H](C(=O)NCc2ccc[nH]2)C1
",-0.4444,0.6619892863979999,4.538736098940107
"CC(=O)NCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)s1
",-0.2719,0.6860977397720001,4.135596632952443
"CC(C)[NH2+]C[C@H](O)COc1ccccc1-n1cccc1
",1.1888,0.807093785504,3.5055970039626185
"Cc1ccc2nc(CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)cn2c1
",3.66962,0.800468615818,3.1941619558343017
"CC(C)Cn1cnnc1[C@@H]1CCCCC[C@H]1[NH3+]
",1.5923,0.8188435166320001,4.002733511452396
"C[C@H]1CCC[NH+]1CC(=O)NC[C@@H]1CCC[NH+]1Cc1ccccc1
",-0.5827,0.6718182088510001,5.537412132594085
"Cc1csc(Sc2ccc(NC(N)=O)cc2)n1
",3.0933200000000003,0.884550660133,2.184683889532863
"CCCCCC[C@@H](C)N1C[C@H](C(=O)[O-])CC1=O
",0.9437,0.631408833198,3.4635919980744685
"Cc1oc2cc(O[C@H](C)C(=O)NC[C@H]3CCCO3)ccc2c(=O)c1Oc1ccccc1
",3.95622,0.597897841761,3.067332614631697
"O=C(c1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccccc1
",4.3264,0.716354271929,2.4200140863729853
"CCn1cc(CN2CC(=O)N(c3cccc(C)c3)C[C@@H]2C)cc1C#N
",2.9254,0.8549071668899999,3.2763806807223768
"COc1cccnc1N(C)C(=O)[C@@H]1C[C@@]12CCc1ccccc12
",2.9571,0.867007665838,3.851556189588949
"Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nc(C)n2)n1
",3.21986,0.683769406949,2.469059141268179
"C[C@@H]1C[C@H](NC(=O)NCC2(O)CCCCC2)C(=O)N1c1ccccc1
",2.1748,0.784667091535,3.243689983231602
"COc1ccc(NC(=O)[C@H](Oc2cccnc2[N+](=O)[O-])c2ccccc2)cc1
",3.7572,0.4806551895,2.54643542327433
"Cc1nc(C)n(C[C@@H](C)C(=O)Nc2nccs2)n1
",1.62624,0.919322821827,3.00468557383435
"Cc1ccccc1-c1ccc(Cl)c(O)c1
",4.02102,0.7392286823309999,1.6682781737489698
"CC[C@H](CO)NC(=O)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
",1.6841,0.714311035262,2.7856091900470386
"C[C@H](Cc1ccncc1)Nc1ncccn1
",1.9147,0.849364550505,2.572012266398623
"N#Cc1ccc(OCC(=O)NN[C@H](C(N)=O)c2ccccc2)cc1
",0.7844800000000001,0.6614779105399999,2.5936313500224997
"CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O
",3.1426,0.534466376108,3.206715927186961
"C[C@H]1OCC[C@H]1[NH2+]C[C@H](O)c1cccc(OC(F)F)c1
",1.0622,0.8339689141650001,4.370744189977406
"O=C([C@@H]1COc2ccccc2C1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",1.4158,0.846571625485,3.2740248238874488
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1cccs1
",2.0091,0.784617659061,2.784978508228857
"C[C@@H]1C[C@H]1C(=O)NC[C@H](C(=O)N1CCOCC1)c1ccccc1
",1.4012,0.902564282192,3.0545189325640294
"N#Cc1ccc([C@@H](O)C[NH+]2CCCC3(C2)OCCO3)cc1
",0.01348,0.846145171547,4.868522905326547
"Cc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1F
",2.5049200000000003,0.864489848181,2.7251513067361444
"Cc1nn(-c2ccccc2)c(C)c1CNCc1c(F)cccc1F
",4.05714,0.737797465229,2.079744794940245
"COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1
",-0.9609,0.554124468538,3.9728347430000346
"CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1CC[C@@H](C)C2
",4.0342,0.8022176424680001,2.6554295050291934
"O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cccc([N+](=O)[O-])c1
",1.8989,0.485302366519,2.121818741307706
"COc1cc(C)ccc1NC(=O)NCCc1ccc(OC)c(OC)c1
",3.38502,0.7920307476360001,1.7963653021107095
"COCCCN1C[C@@]2(CCCN(C(=O)c3ccc[nH]3)C2)CCC1=O
",1.896,0.842236335033,3.5953519893069963
"O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)NCCn1nc(-c2cccs2)ccc1=O
",3.846,0.37245212931,2.665042968475044
"Cc1ccc(C)c(CC(=O)NCC2CCN(c3cnn(C)c(=O)c3)CC2)c1
",1.97244,0.8809800631370001,2.3907265691254707
"COc1ccc(/C=C/C(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)cc1F
",1.0589,0.809645780686,3.680216045744393
"CCOc1ccc(-c2sc([S-])nc2C(=O)OC)cc1
",2.9012,0.635466578922,2.7354768099976656
"CC1(C(=O)N2CC(CC(=O)[O-])C2)CCCC1
",0.1651,0.7036128071600001,3.1233971336667565
"Cc1cc(NCc2ccc(C(=O)[O-])o2)ccc1Br
",2.32612,0.942389746087,2.607846502914992
"CCCC(=O)N[C@H]1CCCN(C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)C1
",3.3471,0.729634852069,3.3999877249785135
"CCCSC[C@@H]([NH3+])Cc1nc(C)cs1
",1.7477200000000002,0.763502915377,3.9640854317594254
"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)Nc1cnn(C)c1
",3.76322,0.7633106423810001,2.447543710993465
"Cc1occc1C(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1
",2.65112,0.883965254262,2.724984209587875
"CC(=O)Nc1cc(NC(=O)N(CCO)C2CC2)ccc1F
",1.7727,0.779727574814,2.1241140657762987
"O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCc1cccs1)c1ccccc1
",4.1932,0.65128219433,2.7461602888430683
"COC(=O)[C@H]1CCCCN1C(=O)c1n[nH]c(C2CC2)n1
",0.8498,0.841018274238,3.0303059542228836
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCCc2cccnc2)C1
",2.0031,0.8452829527860001,3.5173426858386607
"COCC[C@H]1CCCC[NH+]1Cc1nc(-c2ccc(OC)cc2F)oc1C
",2.77162,0.817110757067,4.18585205836864
"CC(C)c1c(N)nc(-c2cc(F)cc(Br)c2)[nH]c1=O
",3.0441,0.8808173094220001,2.6491493960132058
"Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)/C=C/C(C)(C)C
",3.00822,0.857720581064,2.2589383983956117
"COC(=O)[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)C(C)C
",2.2430000000000003,0.8491421017980001,2.91545624000368
"CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
",5.6221,0.470226259493,2.2913828702391754
"COc1ccc(Cl)cc1N/C(=N\C(=O)c1ccc(Cl)cc1)[N-]Cc1ccncc1
",5.5792,0.414412213953,2.941930167119001
"CCc1ccc(NC(=O)C(=O)NCCc2ccc(O)c(O)c2)cc1F
",2.0967,0.494113373388,2.143053242865605
"O=C(CCCc1nc2ccccc2s1)Nc1ccc2c(c1)COC2
",4.2879,0.7239583362340001,2.2487586978145035
"Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccccc3c2=O)c(C)c1
",4.10714,0.464315239436,2.0870285915860998
"Cc1cc(C)c(C[NH2+]CCc2ccccn2)cc1C
",2.31296,0.817561582254,3.0861874050629785
"C[C@@H](OC1CCCCCC1)C(=O)N1CCCC[C@H]1CC(N)=O
",2.3708,0.792915486098,3.1078168066497143
"CC(C)(O)C#Cc1ccc(-c2nccn2-c2cccc(-n3cncn3)c2)cc1
",3.2424,0.5540865026699999,2.6883135275686474
"COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccco4)nc3c21
",4.5604,0.438992241707,3.4066788531595837
"CCOC(=O)N1CCC(NC(=O)c2ccc(CSc3[nH]c4cnccc4[nH+]3)cc2)CC1
",3.02,0.56776198518,3.126743703602398
"CCc1nn(C)c(Cl)c1CN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1
",4.4908,0.7348319994370001,3.2795148422130573
"O=C(/C=C/c1ccco1)NNC(=O)CCCc1ccccc1
",2.4631,0.635064901469,2.0787363379559882
"CCOCc1ccccc1NC(=O)N[C@H](C)c1ncc(C)s1
",3.87072,0.821974541426,2.7933626563939558
"COc1ccc(Cl)cc1C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",2.785,0.882278165648,2.5601927686344617
"Cc1nn2cc(C(=O)N[C@@H](C(=O)NCc3cccs3)c3ccccc3)nc2s1
",2.94822,0.505859838397,3.0328644617358678
"O=C(Nc1nc2ccccc2s1)c1ccc(NC(=O)C2CCCCC2)cc1
",5.0674,0.63795467211,1.8548032743988792
"CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCCO2
",2.8488,0.852950353025,2.176177685070213
"CCOc1ccc(NC(=O)CCCc2nc(C)no2)cc1
",2.73812,0.843300190041,1.926749774278324
"CCN(C(=O)c1cc(-c2ccc(C)cc2)no1)c1cccnc1
",3.71172,0.716252546329,2.2519397729738344
"O=C(Cn1ccc2ccccc21)N1CC[C@@]2(CCCN(CCO)C2=O)C1
",1.4747,0.912244914886,3.4225814774562253
"C[C@H](Cn1cccn1)[NH2+]Cc1nnc(-c2ccco2)o1
",0.6782,0.7265835151260001,3.914566975828397
"C[C@H]1CN(c2ccc(C(=O)NCC3(c4ccncc4)CC3)cn2)C[C@@H](C)O1
",2.5518,0.879110665855,3.2520161307106012
"CC(C)[NH+]1CCC(NC(=O)CN2c3ccccc3OC[C@H]2C)CC1
",0.8458,0.8726716437980001,3.8979675491175207
"O=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
",2.2802,0.421263520567,2.2305350069913104
"COc1ccc(OC)c2c1CN(C(=O)NCC1CCCCCCC1)C[C@@H]2O
",3.6229,0.820222002686,2.8676572045855533
"O=C(NC[C@]1(O)CCSC1)[C@@H]1C[C@H]1c1ccco1
",1.3673,0.873909213475,3.987044940611698
"CSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1
",3.6897,0.757306275921,2.006458928484335
"O=C(COc1coc(C[NH+]2CCCCCC2)cc1=O)NCc1cccc(F)c1
",1.433,0.75929578067,3.3378041258592432
"COc1c(C)cc(C[NH+]2CCC[C@H](c3cn[nH]c3)C2)cc1C
",1.99764,0.911380397673,4.526700039545848
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)NCCCOC1CCOCC1
",3.3321,0.686258511322,3.47072288248032
"Cc1ccc(C(=O)N(Cc2ccccc2)CC2CCC2)cc1S(N)(=O)=O
",3.08492,0.835644345689,2.0377333356175065
"CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(F)ccc2OC)cc1
",2.3848,0.836385246767,1.7915677690249832
"Cc1nn(C)c(Oc2cccnc2)c1C[NH2+]C[C@H]1CCCC[C@@H]1C
",2.80552,0.8807717658319999,4.002933136611891
"Cc1ccc(NC(=O)OC(C)(C)C)cc1NC(=O)[C@H]1CCO[C@H]1C
",3.70552,0.8586861227779999,3.0362120560870656
"Cc1cc(NC[C@H]2CCCO2)n2nc(-c3cccs3)cc2n1
",3.35712,0.78701971997,3.0119977890528613
"Cc1nc(CNS(=O)(=O)c2cc(F)cc(F)c2)cs1
",2.2082200000000003,0.944512752549,2.272692730506765
"N#Cc1ccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)nc1
",2.43968,0.797553249211,2.4729453673794293
"CCN(CC(C)(C)[C@@H](C)[NH2+]C)c1cccc2ccccc12
",3.274,0.848793466076,3.4117114128369397
"O=C1N=C2S[C@H]3CCC[C@@H]4Oc5ccccc5[C@@H]([C@@H]2S1)[C@@H]43
",4.0806,0.6956985323899999,4.685759495653195
"C[C@H]1CN([C@@H]2CC[NH2+]C[C@H]2C)S(=O)(=O)C1
",-0.7603,0.676457170235,5.6292169341886
"O=C([O-])c1cc(-c2ccsc2)nc2ccccc12
",2.3268,0.70581982492,2.4753106922641037
"CCCCCCn1c([O-])c(C(=O)Nc2ccccc2Br)c(=O)c2ccccc21
",4.6702,0.516801459368,2.4861088104854474
"CCOC[C@H]1CCC[NH+](Cc2c(C)nc3sc(C)cn23)C1
",1.84404,0.919763462992,4.706500742351702
"CCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)cc2Cl)C1=O
",2.69752,0.807165112181,2.6519349034465414
"C[C@H]1CCc2nc(/C(C#N)=C\c3ccc(Cl)cc3)sc2C1
",4.98548,0.701757485898,2.9534005375053733
"CC(C)Oc1ncc(C(=O)N2CCC[C@H]([C@H](C)O)C2)cc1Cl
",2.7552,0.918751853857,3.1512204791062888
"Cc1ccccc1-n1cc(C(=O)Cl)cn1
",2.55972,0.727957519699,2.185913338584136
"C[C@H]1CCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2)[C@H](C)C1
",2.6933,0.486737922038,3.6103463964977855
"N#Cc1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
",3.5904800000000003,0.603169682483,2.33388330602245
"CCO[C@@H]1C[C@@H]([NH+](C)Cc2ccccc2N2CCOCC2)C12CCC2
",1.8856,0.8580129519769999,4.66476814124241
"COc1ccccc1[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)c1ccccn1
",3.2995,0.7452399591519999,2.9524243301061404
"CC(C)[NH+]1CCCN(C(=O)N[C@@H](Cc2ccccc2)C[NH+](C)C)CC1
",-0.5492,0.660278680576,4.660295610843427
"O=C(NC1CC[NH+](CC2(c3ccc(F)cc3)CCCC2)CC1)[C@@H]1CCS(=O)(=O)C1
",1.2357,0.757751164083,4.002697186138453
"COC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc(C)c1-c1ccc(Br)cc1
",5.05112,0.499426105158,2.8069432575037037
"Cc1cn2c([nH+]1)CC[C@@H](NC(=O)CNS(C)(=O)=O)C2
",-1.40918,0.753413627208,4.20229165941429
"CCC[NH+](C)C[C@H]1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1
",1.6938,0.872293263406,3.983557131579756
"O=C(CN1CCCc2ccccc21)NCCc1ccccc1
",2.7981,0.91369167929,1.7662859607370542
"Cc1ccc([C@H](C)OC(=O)c2cc(C)n(C)n2)cc1[N+](=O)[O-]
",2.86314,0.488426718985,2.871436076085254
"Cc1cc(C)nc(SCC(=O)NC[C@H](c2cccs2)[NH+](C)C)n1
",1.24904,0.5890839580380001,3.6850661612008846
"COc1ccccc1NC(=O)C[NH+](C)Cc1cccs1
",1.4101,0.853717554141,3.3883419432338737
"CC(C)(C)c1ccc(N2CCC(NC(=O)C=C3CCSCC3)CC2)cc1
",4.5225,0.7570926256209999,2.7227500715842443
"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)N[C@@H]1CCS(=O)(=O)C1
",1.2495,0.856359085816,3.5741677007478487
"O=S(=O)([N-]c1cccc2nc[nH]c12)c1cccnc1
",2.352,0.793456028584,3.4121918805874536
"c1cc(C[NH+]2CCC[C@H]2c2cccc3c2OCCO3)cc(-n2cccn2)c1
",2.5635,0.773876146953,4.149370776065246
"CC[C@@H](C)n1ncc(C(=O)N2CCC[C@H](CNC(=O)C(C)C)C2)c1C1CC1
",3.3559,0.780758314528,3.3478495702440414
"CCOC(=O)Nc1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1
",3.7282,0.7049353378479999,1.9507007310687907
"Nc1cc(Br)ccc1C(=O)N1CC[NH+]2CCC[C@H]2C1
",0.5344,0.755113804569,4.472491193649177
"CCCOc1c(Cl)cc(C[NH+]2CC[C@@]3(CCOC3)C2)cc1OCC
",2.7228,0.8127627478120001,4.727818816226903
"CCc1nn(C)cc1CNC(=O)NCCc1ccc(Br)o1
",2.3799,0.836312092079,2.6568921210840597
"COc1cccc(N2C[C@@H](C(=O)NC[C@](C)(O)C3CC3)CC2=O)c1
",1.3253,0.832718041832,3.0143762196158437
"CC[NH+](CC)Cc1nc(C2(NC(=O)C3CC=CC3)CCCC2)no1
",1.346,0.7470092715250001,3.8883277872676105
"CC(C)COC(=O)N1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1
",4.404,0.7020311183490001,2.2227532116539006
"CCn1ncc2c(C(=O)Nc3ccc(F)cc3)cc(-c3ccccc3)nc21
",4.5096,0.557001160251,1.9736709322522223
"O=C(Nc1nncs1)N[C@@H]1CCCOc2c1ccc1ccccc21
",3.7267,0.723987825011,2.9223103061119757
"CC[C@@H](NC(=O)CCCCO)c1cccs1
",2.478,0.719894020229,2.542605392421537
"CC(C)CS(=O)(=O)CCC(=O)N1CCC[C@@H]1c1ccc(C(C)C)cc1
",3.9344,0.7105966318179999,2.7622724066435134
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)C1CCCCC1
",4.0645,0.787647255032,2.502647957219887
"Cc1ccccc1NC(=O)c1sc2nc(-c3ccc(F)cc3)cn2c1C
",5.07104,0.5285302637579999,2.174505996740166
"COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
",2.4103,0.77519484214,1.9372050261606688
"Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)nc12
",3.23924,0.686188003789,3.373013352459921
"Cc1cccc(C(=O)N[C@@H](C)C(=O)N(C)CC(=O)NC(C)C)c1
",1.0963200000000002,0.834744135441,2.4496468792021453
"C[C@@H](SCCn1c(=O)oc2cccnc21)C(=O)N(C)c1ccccc1
",2.7742,0.67454580973,3.0045458563917755
"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
",2.7025200000000003,0.754395921077,1.8280899294493551
"COc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1
",4.6291400000000005,0.4568036449140001,2.0569395245910584
"Cc1ccc(S(=O)(=O)/N=C(\[O-])NN2CCC(C)(C)CC2)cc1
",1.02662,0.672020650568,3.044707203340604
"CC(C)c1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1
",1.4646,0.817652056329,2.929271690047038
"COc1ccc(-c2noc(Cn3nc(C)c4ccccc4c3=O)n2)cc1OC
",2.82042,0.523600714595,2.172011198508816
"O[C@@H](CNc1nc2ccccc2o1)c1ccc(Cl)cc1
",3.6267,0.7496996505689999,2.5279960546397096
"C[NH2+]C[C@H](O)c1ccncc1
",-0.6918,0.6299418364399999,4.005202166521799
"COC(=O)[C@H]1CN(C(=O)c2ccc(O)cc2O)C[C@@H]1C
",0.9789,0.799231655288,3.0464606096186633
"COc1c2c(cc3c1[C@@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N+](C)(C)CC3)OCO2
",5.8918,0.400448669211,3.8577873260163775
"COC(=O)[C@H]1CCCC[C@H]1NC(=O)CCc1ccc(Br)cc1
",3.2297,0.799614594702,2.745065441885446
"CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCCCC2)cc1
",2.8196,0.8196086737199999,2.553050855601313
"CCc1ccc(C(=O)Nc2ccncc2)o1
",2.4893,0.856206415044,1.9620879402312763
"Fc1ccc(C[C@@H](Cl)c2cccnc2)cc1F
",3.8824,0.732145034164,2.594669652759915
"O=C([O-])C[C@H](c1ccc(C2CC2)cc1)N1CCOCC1
",1.0773,0.816703287269,2.987063400723752
"Cc1cc(C[C@H](C)N[C@H]2CCOc3ccc(F)cc32)n[nH]1
",2.90162,0.902092195273,3.3590738192747795
"CCCn1c([O-])c(C(=O)NC[C@H]2CCCO2)c(=O)c2ccccc21
",1.3939,0.907935325766,3.0773915310179736
"NC(=O)[C@H](c1ccccc1)N1CCCc2cc(OC(F)(F)F)ccc21
",3.5644,0.895046387972,2.7967538675355623
"C[C@@H](NC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C)c1ccccn1
",2.5965,0.916101617078,3.2665076641241337
"C[C@H](NC(=O)Nc1cncc2ccccc12)c1ccc(-n2ccnn2)cc1
",3.6982,0.566335031565,2.8249887211702323
"Cc1csc(COc2c(C)cc(C[NH2+]C(C)C)cc2C)n1
",3.11916,0.878739878655,3.2171863260024613
"CCc1nc2cccnc2n1-c1ccc(C(=O)NCc2ccccn2)cc1
",3.3079,0.584250540721,2.1510075587221493
"Cc1cc(F)cc(-n2nnnc2-c2cc(C)ccc2N)c1
",2.66744,0.7311714568690001,2.3568623948780623
"CC1=C(C(N)=O)[C@H](c2ccc(Cl)c(Cl)c2)n2nc(-c3ccccc3)nc2N1
",4.0261,0.670428106436,3.097339154214871
"COc1cccc(OCc2cc(C(=O)N[C@H](C)c3nnn[n-]3)[nH]n2)c1
",0.6305,0.651186329759,3.785663922480616
"CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12
",3.5976,0.758121098944,2.3812351002012715
"N#Cc1c(F)cccc1NC(=O)Cc1ccc2ccccc2c1
",4.03178,0.7652984360680001,1.9134852275192884
"O=C([O-])c1cc2c(C(F)(F)F)onc2c2ccccc12
",2.3633,0.6865280152429999,2.9947742569298987
"N#Cc1ccc(CO/N=C(\N)COc2ccccc2)c(F)c1
",2.56518,0.5036700673969999,2.319426653890055
"CCN(Cc1ccccn1)C(=O)C(C)(C)c1ccccc1F
",3.547,0.825758740803,2.2959717808941966
"COc1cccc2cc(C(=O)NCCCS(C)(=O)=O)oc12
",1.6059,0.82627841258,2.1625247875409226
"COc1cccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)c1
",2.6173,0.85929284046,2.1595677152326207
"O=C(NCC1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1ccc(Cl)cc1
",3.4525,0.6270349690479999,2.2605281083344124
"CCCNC(=O)/C(C#N)=C\c1c[nH]nc1-c1ccc(F)cc1
",2.64898,0.6550522221549999,2.6857633075589646
"Nc1ccc2nc(C[S@](=O)c3cccc(F)c3)oc2c1
",2.8569,0.747449094208,3.1272059108452086
"CS(=O)(=O)c1ccc(OC2CCCC2)c(N)c1
",1.9937,0.84291851945,2.0785323756212435
"CN(Cc1ccccc1)C(=O)[C@@]12CC[C@@](C)([C@H]1Br)C2(C)C
",4.2348,0.7171834975220001,4.230143969210662
"COC(=O)c1c(NC(=O)C(=O)N[C@H](C)c2ccccc2)sc(C)c1C
",2.9674400000000003,0.642162031961,2.5342629043810683
"CCOc1cc(N2CCOCC2)ccc1[C@H]([NH3+])C(=O)[O-]
",-1.0452,0.7817483806800001,3.4450600751020053
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1
",2.126,0.656025765972,3.382572774067244
"C1=CN=C([C@H]2CCCN2Cc2coc(-c3cccs3)n2)C1
",3.7259,0.839046982748,3.5481379001427364
"CO[C@H](/C([O-])=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1
",1.83022,0.626371408639,2.9279540447517647
"O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(N2CCCC2=O)c1
",5.0259,0.7748560460430001,1.9591567993975956
"Cc1csc(C(=O)[O-])c1NC(=O)c1cccc([N+](=O)[O-])c1
",1.58052,0.6864525500399999,2.643339976707473
"C[NH2+][C@@H]1CC[C@H](N(C)CCc2ccccn2)C1
",0.6702,0.826582519901,4.00224577597359
"CC(C)(C)c1ncc(CN2CCN(c3ncccc3F)CC2)s1
",3.2969,0.847134232201,2.4597819031513493
"Cc1cccc(CN(C)C(=O)c2cc(N)n[nH]2)n1
",0.96752,0.855074829842,2.505426502914992
"O=C([C@H]1CCC[NH+]1Cc1cccc(OC(F)F)c1)N1CCSCC1
",1.4107,0.874312301338,4.319967919220587
"C[C@H](CNc1nc(Cl)ncc1Br)C[NH+]1CCCC1
",1.6192,0.811191369695,4.612684107771003
"O=C(C[C@H](O)c1ccccc1)NCc1ccc(OC2CCCC2)nc1
",3.1429,0.80112232971,2.6172438750622806
"O=c1n(Cc2cccc(F)c2)nc2nc(N3CCCC3)ccn12
",1.6786,0.7440885775309999,2.4411188774514456
"CN1CCN(C(=O)c2cc([C@@H]3CCN(C(=O)c4ccccc4)C3)nc3ccccc23)CC1
",3.2521,0.63229431154,2.6214697760944516
"CC1=C[C@@H]([C@@H]2NN[C@H](S)N2/N=C/c2cccc(C)c2)N=N1
",2.01642,0.593980485224,4.804285146886271
"Cc1ccccc1NCN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O
",4.70552,0.517986331175,2.3001429849854933
"Cc1c(C(=O)N2CCCn3ncnc32)nnn1-c1ccccc1
",1.21772,0.71919940029,2.6427292104020768
"O=C([O-])[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC[NH2+]1
",-2.4659,0.6889551965549999,3.9292326663783994
"Cc1cccc(OCC[NH+](C)C[C@@H](O)CO)c1C
",-0.44986,0.641341213469,4.054264321851793
"O=C(c1ccco1)N1CCC(Nc2nc3ccccc3o2)CC1
",3.1375,0.7934896391940001,2.2534940716163683
"COc1ccc(CNC(=O)[C@@H](C)SC2=Nc3ccccc3CS2)cc1
",4.3676,0.811041202948,2.7456523840190776
"COc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1
",3.7015,0.911291175288,1.876969221964865
"CC1=C[C@@H]([C@H]2CCCN2C[C@H]2C=NN=C2c2ccc(C)c(C)c2)NO1
",2.97974,0.908978228806,4.522353531861514
"Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)CCOC2CCOCC2)C1
",3.28512,0.816835471176,3.223968588116908
"COC(=O)[C@@H](N)CSc1ccncc1
",0.674,0.597282437509,2.754297266078952
"COC(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1
",3.58246,0.794737293488,2.3362351444539016
"Cc1cccc(CC(=O)NC[C@]2(O)CCc3ccccc3C2)c1
",2.57372,0.909682854943,2.6690358508862
"Cc1cc(-c2cnc3cc(C)nn3c2[C@@H]2CCCN(C(=O)c3ccoc3)C2)on1
",3.61394,0.516387319522,3.4149350254076163
"Cc1ccc(C)c(OC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)c1
",3.20764,0.535190077973,2.1077514559568615
"CCc1ocnc1-c1nc(C)nn1-c1cccc2cccnc12
",3.34132,0.569661253699,2.873257338989907
"CN(/N=C\c1nn(C)cc1Br)C(=O)[O-]
",-0.2084,0.563235306582,3.8542190472306
"COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(C)=O)cc1
",5.0966,0.408243049019,2.0757129343716283
"CCCOc1ncccc1CNC(=O)N(C)Cc1ccc(F)cc1
",3.3511,0.8305655068510001,2.0866251116823253
"C[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
",4.1161,0.429915101564,2.722082522355114
"C[S@@](=O)c1ccc(CN2CCc3ccccc3CC2)cc1
",3.0248,0.8586393159260001,2.4890432865596
"CCCN1C(=O)COc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc21
",3.41068,0.6935366011249999,2.392735429293644
"COCc1cccc(CNC(=O)Cc2cccc(Cl)c2)c1
",3.3453,0.8721230637720001,1.7378236204321684
"COc1ccc(/C=C/[C@@H](O)CO)cc1OC
",1.0702,0.795658603803,2.5654137840299285
"Cc1nc(-c2ccccc2)sc1C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
",3.88572,0.859270873652,3.0897383580961737
"CCC(C)(C)NC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1
",2.4907,0.652709749759,2.2844279088851245
"CCOC(=O)C1(C)CCN(C(=O)N[C@H]2CCO[C@H]2c2ccccc2)CC1
",2.8914,0.831815159175,3.308395093711676
"Cc1cc(NC(=O)N(C)[C@H](C)c2ccccc2F)n(Cc2ccccc2)n1
",4.60382,0.685453174064,2.698059801988148
"CC(C)CCNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1N
",2.9825,0.818996538725,2.245924084058256
"CC(C)N(CC[NH+](C)C)C(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
",1.8213,0.747650643285,4.124759822580045
"O=C1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1Cl
",3.4529,0.820975730428,2.9396506250114154
"Cc1nc(COC(=O)c2cccc(N3CCCNC3=O)c2)c(C)s1
",3.03664,0.85510727996,2.4966117632660367
"CCc1ccc(CNC(=O)[C@@H]2CCCN(c3nccnc3Sc3ccccc3)C2)cc1
",4.723,0.55935109389,2.7368060982749256
"COCC[C@@H](C)C(=O)N[C@H](C)c1c(F)cccc1OC
",2.6841,0.833151384497,2.9197580455160987
"CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2ccccc2c1
",4.678,0.490692277553,1.99863280399002
"CCS(=O)(=O)c1ccc([C@H](C)[NH2+]CC2(OC)CCOCC2)cc1
",1.3002,0.820066429297,3.8252173631239614
"CC(C)[NH2+][C@H](CC1CC1)c1ccc(F)cn1
",2.0337,0.8167921350990001,3.957210287526432
"Cc1cc(S(=O)(=O)N[C@@H](C)c2nnc3ccccn23)c(F)cc1F
",2.35542,0.782710857061,2.8993897210632245
"COc1ccccc1NC(=O)[C@@H](C)S(=O)(=O)c1nccn1C
",1.2296,0.904226628542,2.7823364281061167
"Cc1cc(C)n2cc(CSc3ncnc4sc(C)c(C)c34)nc2n1
",4.2599800000000005,0.389403739763,2.789694116207213
"COc1c(C(=O)NCC2CC[NH+](C)CC2)sc(C)c1Br
",1.48212,0.860693849518,3.9029384527340953
"CCOc1ccccc1N(C)C(=O)c1ccnc(OC(C)(C)C)c1
",3.9342,0.8060398115170001,2.3328411955984087
"CCCOc1ccc(C(=O)NNC(=O)c2ccc(Br)cc2)cc1
",3.3127,0.772179956478,1.6959748025596326
"CCCC[C@@H](Br)C(=O)Nc1nc2ccc(C)cc2s1
",4.4969199999999985,0.7785203529800001,2.6690959912218157
"COc1ccc(NC(=O)C(=O)N/N=C/c2c(O)ccc3ccccc23)c(OC)c1
",2.6514,0.34949789662,2.2190003811835144
"CCOC[C@H]1CCN(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)C1
",3.1052,0.8487467697609999,2.618593771978944
"Cc1cccc(-c2ncc(-c3cn([C@H](C)c4ncccc4C)nn3)cn2)c1
",4.02324,0.532409308535,3.0734503345325277
"CCCn1c(=O)c(-c2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)nc2ccccc21
",2.6622,0.599729854274,3.122123032718518
"CCc1cnc(CCNC(=O)CO[C@@H]2CCC[C@H](C)C2)s1
",2.9595,0.83416911197,3.2536445885055487
"Cc1nc(N2CCN(Cc3c[nH]nc3-c3cccs3)CC2)c2cnn(C)c2n1
",2.44552,0.572602656925,2.919041128152344
"COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(F)ccc1F
",4.1957,0.563304760387,3.5451377300266103
"C=CCNC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
",3.3332,0.594923103168,1.8184691436032043
"CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(n2ccnn2)CC1
",1.8962,0.893672791618,2.760318423168881
"Cc1cc(C)cc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)o2)c1
",4.2350400000000015,0.733783440328,3.1337551712829885
"CCCCN1C(=O)C(C#N)=C(C)/C(=C\Nc2ccc(OCC)cc2)C1=O
",3.39008,0.588244300173,2.363448720232892
"C[C@@H]1CCOCCN1C(=O)NCCCc1ccccc1
",2.4396,0.858012947319,2.435179078512389
"Cc1nnc(S[C@H]2CCC[C@@]([NH2+]C3CC3)(C(=O)[O-])C2)n1C
",-0.6272800000000001,0.815605089463,4.875104084526768
"O=C(COC(=O)c1n[nH]c2ccccc12)Nc1nnc(-c2ccccc2)o1
",2.4084,0.5220053682729999,2.212395095236268
"C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(=O)N1CCCC1
",1.3057,0.90278214892,2.78385297348079
"C[C@@H]1CC[NH+](C[C@H](O)COCc2ccco2)C[C@@H]1O
",-0.5573,0.6747357094140001,4.926809975169261
"O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O
",3.068,0.546465517121,3.845066043988537
"Cc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](C)c1ccc(-n2cccc2)cc1
",3.87842,0.7110308539810001,2.836002571218918
"O=S(=O)(Nc1cccc(-c2nc[nH]n2)c1)c1cccc2ccccc12
",3.4257,0.578031074322,2.4610101402862306
"Nc1nc2cc(Cc3ccc4nc(N)sc4c3)ccc2s1
",3.6612,0.576051669333,2.426398979826873
"C[C@@H]1CCN(C(=O)[C@@H]2CSc3ccccc32)C[C@@H]1O
",2.1052,0.8578460954449999,3.5636807263888755
"Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)o1
",3.89672,0.579956099598,2.4165138602471945
"COC(=O)c1sc2[nH]c(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)nc(=O)c2c1C
",1.1873200000000002,0.4617388695620001,3.596766303071893
"CCCCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n[nH]c1=O
",3.13964,0.632826416412,3.1609415980659015
"O=C1N[C@H](c2cc(Cl)cc3cccnc23)N2CCOC[C@H]12
",1.7174,0.8781586895990001,3.5458286616455226
"CCc1ncsc1C(=O)N[C@H]1CCCC[C@H]1OC1CCCC1
",3.7057,0.873836816391,3.4543724983370585
"Cc1ccc([C@H](C)[NH2+][C@@H]2CCCC2(C)C)cc1
",3.19812,0.8117153353190001,3.976215487720809
"C[C@H]1SCCC[C@H]1Nc1ccc(Cn2cncn2)cc1
",3.0224,0.928678588721,3.3183488755899795
"Cc1cccc(C(=O)N/N=C/c2cc3ccc(C)cc3nc2Cl)c1
",4.26894,0.422662433879,2.145192306252463
"CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCN(CCO)CC1)CCCC2
",1.2625,0.672278781654,4.0249982122208054
"COc1ccc2nc(C(=O)N3CCN(c4ncccc4F)CC3)ccc2c1
",2.7399,0.7097209761059999,2.1626673819563638
"O=C(Nc1cccc(Cl)c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
",3.1529,0.852451542276,3.694713067895973
"O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cccc(Cl)c1
",3.4844,0.689518202448,2.6356062301729235
"CCCCc1nnc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)s1
",4.3193,0.8483548169600001,2.8897297248094134
"O=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)NC1(CO)CCCC1
",1.6467,0.826425551946,2.465157355391417
"COc1ccc(-c2nc(CC(=O)NCC3(N4CCOCC4)CCCCC3)cs2)cc1
",3.5125,0.713084122608,2.5126039278430863
"COC(=O)c1cnc(N(C)C(=O)C2C[C@@H](C)O[C@H](C)C2)s1
",2.0961,0.802768445582,3.604149163404333
"CC[NH+]1CCC[C@@H](C(=O)N2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)C1
",2.1445,0.664567536193,3.9677998676599504
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
",4.26474,0.433308920598,1.996395256093148
"CO[C@H](CNC(=O)C(=O)Nc1c(C)ccn(C)c1=O)c1ccc(F)cc1
",1.27522,0.794371390548,2.966618367533614
"CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
",2.8738,0.638993700782,2.3070782078076317
"COc1ccc(OC)c(N2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)c1
",3.8152,0.629563985382,2.1993615658469725
"O=C(Cn1cnc2ccccc2c1=O)OCc1nnc(-c2ccc(Cl)cc2)o1
",2.8433,0.474520569398,2.200501561756681
"CCc1nn(C)cc1NC(=O)N[C@H](C)c1cccc(-n2cccn2)c1
",3.0509,0.741886407797,3.0049319885694565
"Cc1csc(NC(=O)NCCC[NH+]2CCN(Cc3ccccc3)CC2)n1
",1.36382,0.648551832812,3.2150003396660907
"CC(C)c1ccc(N2C(=O)/C(=C/NNC(=O)c3ccccc3O)C([O-])=NC2=S)cc1
",1.7244,0.386011571765,2.8685711597076065
"NC(=O)c1ccc(C(=O)Oc2ccc(N3CCCC3)cc2)cn1
",1.9999,0.6927770377949999,2.0012530596871207
"Cc1ccc(NCC(=O)NNC(=O)[C@@H](C)NC(=O)c2ccco2)c(C)c1
",1.27424,0.5878918752610001,2.6349940988445564
"O=C(NCc1ccncc1)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O
",3.0203,0.758596274368,2.030779961180654
"Cc1nc(CCCNc2cccc(Oc3ccc(C#N)cn3)c2)cs1
",4.5552,0.604936316154,2.395813723004883
"CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1
",3.446,0.7540555740129999,2.2190798079918683
"CC#CCOC(=O)[C@@H](C)Cc1c(C)noc1C
",2.03654,0.594438713261,3.3056947363719544
"C[NH+](C)CCN(Cc1cccs1)C(=O)c1cccc(-n2cncn2)c1
",1.1157,0.6991030563770001,3.1316589284843346
"O=C(C[NH+]1CCCC1)N1CCN(C(=O)N[C@H]2CCc3c(O)cccc32)CC1
",-0.08800000000000001,0.7143878127150001,3.8902811037632974
"CS(=O)(=O)NCCCNC(=O)C1(c2cccc(Cl)c2)CCCCC1
",2.5974,0.7202315055060001,2.348746236825839
"O=C(OCC(=O)N1CCCC1)c1ccco1
",1.0588,0.728449849442,1.907570214478767
"CC(=O)N1CCN(C(=O)CN2CCCc3cc(Cl)ccc32)CC1
",1.7833,0.8332289718279999,2.1085518439797504
"Cc1c(F)cccc1NC(=O)C(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",1.56882,0.721497499598,4.0901919752085565
"O=C([O-])[C@H]1CCC(=O)N(CCc2ccccc2F)[C@@H]1c1cccs1
",2.1595,0.836304611361,3.431486667991
"CC(C)C[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)c2ccccc2C1=O
",3.1953,0.737057706433,2.5681739291914885
"CCc1ccsc1CNc1snc(C)c1C#N
",3.5592,0.8951377892919999,3.0968281203020953
"O=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccccc2)CC1
",1.7938,0.572559148957,2.319507369232776
"Cc1ccccc1CN1CCc2c(nc(N3CCC(C)CC3)[nH]c2=O)C1
",2.87292,0.915721932168,2.5779421048482756
"COc1cccc2c1CC[C@@H]2[NH2+][C@@H]1CC(=O)N(CC(F)(F)F)C1
",1.4091,0.917298464614,4.201749250662598
"CC[C@@H](C)C[C@H](C)NC(=O)C(=O)Nc1ccc(N2CCNC2=O)cc1
",2.0956,0.6918666210879999,3.070433843046008
"Cc1[nH]c(C(=O)OCC(=O)N2CCOCC2)c(C)c1C(=O)OC(C)C
",1.21234,0.809846764864,2.3252360778056023
"Cc1ccc(-n2ncc3c(Nc4ccc5c(c4)OCO5)ncnc32)cc1C
",3.90464,0.578131988902,2.3120926609616834
"c1ccc(N2CCC([NH2+]CC3CCN(c4cc[nH+]cc4)CC3)CC2)cc1
",1.9495,0.89806121875,3.772388661061294
"COc1ccc2c([O-])c(Oc3ccccc3)c(=O)oc2c1
",2.6675,0.688234269273,2.4113351588937064
"Cc1cncc(C(=O)NCc2nc(-c3cccc(Cl)c3)no2)c1
",3.02342,0.787157110845,2.1630558568899168
"CC[C@@H](NC(=O)N1CC[C@H]1c1ccc(Cl)cc1)c1nc(C)cs1
",4.7126199999999985,0.829649121794,3.1126809185620044
"Cc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)cc1
",4.0274800000000015,0.753856106565,2.342203863882656
"CC[C@H]1CN(C(=O)N[C@@H](C)c2noc(-c3ccccc3)n2)C[C@@H](C)O1
",3.0065,0.912332561733,3.44834686880626
"O=C(COc1ccc2ccc(=O)oc2c1)NC1CCN(c2cccc[nH+]2)CC1
",1.7711,0.687060772976,3.1017597022611625
"C[C@H]1CN(C(=O)COC(=O)COc2ccc(Cl)cc2)C[C@@H](C)O1
",1.8978,0.769952332205,2.748318481431827
"C=C1c2ccccc2C(=O)N1CC(=O)Nc1cc(-c2ncco2)ccc1C
",3.71522,0.748655867461,2.3739553324673928
"CCCNC(=O)c1cccc(C(=O)N2CCC(c3noc(C)n3)CC2)c1
",2.53762,0.887720776394,2.2150958096299806
"CCc1ccsc1CNC(=O)C1(C#N)CCOCC1
",2.24708,0.920622278248,2.9653822768578504
"C[C@@H]1Sc2nnc(Cc3ccccc3F)n2N=C1c1ccc(OC(F)F)cc1
",4.356,0.6076242117230001,3.2069506155820235
"CC[C@H]1CCN(c2cc(OC)ccc2F)CC[C@H](C)[NH2+]1
",2.165,0.922783669312,3.864156214014266
"Cc1nc(CNC(=O)CCc2nc(C)c(-c3ccccc3)o2)c(C)s1
",3.97236,0.701112895341,2.5386007486360143
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)N[C@H](C)C(C)C
",2.92784,0.8706113715270001,2.5568248365941795
"CC1=C(C(=O)CSc2nnc(C3=NC=CC3)o2)C[C@@H](C)N1c1ccccc1F
",4.1492,0.654744780909,3.751677346351253
"N#Cc1cnc(N2CCc3nnc([C@@H]4CCCO4)n3CC2)nc1N
",0.43618,0.861718900863,3.356457852931356
"CS(=O)(=O)[C@H]1CCC[C@H]([C@@H]2CCCCC[C@@H]2[NH3+])C1
",1.7806,0.7858962644949999,4.301746201226402
"O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccncc1
",1.8738,0.943045288691,2.1845453352087354
"Cc1ncn(C[C@@H](C)[NH2+]CCC2=CCOCC2)c1C
",1.18864,0.794069869017,4.451152014443876
"CCOC(=O)CCC(=O)N1CCC(Oc2nc3ccc(F)cc3s2)CC1
",3.1485,0.710486814774,2.367334271168442
"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N[C@@H](c1ccc(F)cc1)C1CCC1
",2.42892,0.810259842087,2.9580830868114347
"Cc1cc(Br)cnc1N(C)CC[NH2+]C(C)C
",1.56052,0.899376041788,3.653254020965506
"Cc1noc(C)c1[C@@H](C)NC(=O)N(C)C(C)(C)C(=O)[O-]
",0.5223399999999999,0.884999320352,3.680965472645637
"CCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCCCCC2)n1
",1.96954,0.8144359076890001,2.6547910279251994
"O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ccc(-n2cnnn2)cc1
",2.7573,0.693951830457,2.8781805120473205
"C[NH+]1CCN(CC[C@H]2CCC[C@@]2([NH3+])C(=O)[O-])CC1
",-3.2625,0.570318024596,5.68455224021914
"COCCCNC(=O)c1cn(C)cc2c(=O)n(-c3ccccc3)nc1-2
",1.4421,0.695942276013,2.3383678125580065
"CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(N(C)C)cc2)C1C(=O)OC(C)C
",3.8856,0.732190162845,3.292623998518469
"Cn1ncc2c1CCC[C@@H]2NC(=O)NNC(=O)c1ccccc1Cl
",2.0951,0.729769199991,2.8123618930089247
"Cc1ccc(/C=N\NC(=O)c2ccc(F)cc2)c(O)c1
",2.6036200000000003,0.664254199787,1.9249037074793518
"COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)cc2)c1
",2.0742,0.718812207982,4.157329441204428
"S=[P@@]1(OC[C@@H]2CCCO2)C2=C([NH+]3CCCC3)CCCC2=NN1c1ccccc1
",3.4419,0.728260056488,4.852128169825939
"Cc1cnc(S(=O)(=O)Cc2csc(C(C)(C)C)n2)nc1
",2.5129200000000003,0.8132737323260001,2.8380106671863103
"O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccc(O)cc1O
",2.3093,0.3862627853410001,2.2920815481217627
"COc1ccc(-c2c(C)oc3c(C[NH+](C)C)c(=O)ccc-3c2O)cc1
",2.07872,0.766503019671,3.3039890288187834
"CCNC(=O)NC1(C(=O)Nc2cccc(C)c2Cl)CCCC1
",3.21882,0.783641080118,2.397668376102269
"CC(C)[C@@H](NCc1ncnn1C)c1cccnc1
",1.6969999999999998,0.877682916619,2.940321211843401
"COc1ccc(OC)c([C@@H]2C3=C([O-])CCCC3=NC3=NC(SCc4ccc(C)cc4)=NC(=O)[C@@H]32)c1
",4.19302,0.604035063333,4.145617030862707
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)C2CC2)cc1
",0.952,0.875735519572,2.3976531620279324
"CS(=O)(=O)N1CCCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
",1.2152,0.617618609934,2.605123632837012
"O=C(CN1CCN(c2ccccc2F)C1=O)Nc1ccc(F)cc1F
",2.9846,0.913394445329,2.0938400273854327
"COC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)c(C)nn1C
",3.19962,0.655353502087,2.062949316814562
"CC(=O)Nc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)c1
",3.8858,0.7145673602979999,2.6083381736886335
"CN(C)C(=O)[C@@H]1CCC[NH+]1[C@@H]1CCCNC1
",-1.1261,0.658503255103,5.173151540263973
"CCOC(=O)C(=O)NNC(=O)c1coc(Br)c1
",0.3662,0.477490564601,2.604995678830523
"CCCOc1ccc(CC)cc1[C@@H](N)C[NH3+]
",1.2795,0.771593599561,3.2293463015124457
"CC(C)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
",3.1884,0.802515996563,2.4317887976566155
"C/C=C/COC(=O)[C@H]1CCCN1C(=O)c1ccccc1OC(F)F
",3.0119,0.584219385985,2.83710028363498
"Cn1cccc1/C=C1\C(=O)NC(=O)N(C(C)(C)C)C1=O
",1.2854,0.626866603164,2.802687348366764
"C[C@H]1c2ccccc2O[C@H]1C(=O)OCc1nccn1Cc1ccccc1
",3.5393,0.646396105913,3.0987330081443267
"C[C@@]1(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)Cc2ccccc2C(=O)O1
",2.6891,0.8137229477429999,2.6139608141339004
"Cc1nc(NCCn2nc(C)nc2C)cc([C@@H](C)Cn2nc(C)c(C)c2C)n1
",3.03092,0.668392007703,3.4547287974002034
"CN(Cc1nc2ccccc2s1)C(=O)CSc1ncnc2sccc12
",4.0517,0.368516980485,2.4955477588320694
"Cc1ccc(C)n1-c1sccc1C(=O)NCCc1ccccn1
",3.52314,0.7619513525689999,2.466005507239569
"Cc1cnc(NC(=O)c2ccc([N+](=O)[O-])s2)s1
",2.67352,0.6825736862139999,2.4571480875688696
"CC1=C(C)[C@H](C(=O)N2CCC(CC(=O)NCCC3=c4ccccc4=[NH+]C3)CC2)[NH2+][C@H]1C
",-1.6434,0.508059955362,4.754124042305146
"O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC(C(=O)N2CCC(C(=O)[O-])CC2)CC1
",-0.3991,0.611011936593,2.71557724626917
"[NH3+]Cc1ccc(S(=O)(=O)NCc2cccs2)s1
",1.03,0.874467383081,2.987028120302096
"O=C(Nc1ccc(Br)cc1O)[C@H]1COc2ccccc2C1
",3.3445,0.803601489565,2.562205152889989
"C=C(C)C[C@H]([NH2+]CCC)c1ccc(C)cc1
",2.97572,0.700012700017,3.86881203577818
"O=C(c1ccc(F)cc1Cl)N1CCC[C@]2(C1)C(=O)Nc1ccccc12
",3.6052,0.8249123662090001,3.2062458937250016
"CC[C@H]1CCCC[C@@H]1Nc1cc(C)nc(COC)n1
",3.31212,0.8693748883779999,3.1931527321107165
"O=S(=O)(N[C@H](CC(F)(F)F)c1ccc(F)cc1)c1ccccc1F
",3.9368,0.7886697722050001,2.64876830094488
"CCc1cc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)on1
",-0.6995,0.681535891074,2.594620466945873
"C[C@H](OC(=O)[C@@H](C)OCc1ccccc1)c1cccc(C#N)c1
",3.76778,0.7396465910269999,2.8486028120531297
"CO[C@@]1(C)C[C@H](NC(=O)CCCNC(=O)c2ccco2)C1(C)C
",2.1094,0.7564787453120001,3.4833714003878717
"O=C(NC1CC1)c1coc(Br)c1
",1.9343,0.847735563153,2.3921024005686764
"CC[C@H](NC(=O)c1cccc(C[NH+]2CCCC2)c1)C(=O)N1CCOCC1
",0.2325,0.782258887156,3.716392252690712
"Cn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)ccc21
",1.7419,0.5887709472730001,3.6049309989085714
"C[C@H](c1ccccc1)[NH+]1CC[C@H](NC(=O)c2ccc(Br)o2)C1
",2.1903,0.876568616177,4.218569059465035
"O=C(C[NH2+]C1CCCCC1)Nc1ccc(F)c(Cl)c1
",2.3137,0.8773945875460001,3.0721412512168245
"Cn1nc(C(=O)NCc2ccc(Cl)cc2)ccc1=O
",1.3637,0.931332639231,1.8557966938873636
"CC1(C)C(Nc2[nH]c3ccccc3[nH+]2)C1(C)C
",2.8285,0.8125302775579999,3.9186344748171447
"CN1CCN(C(=O)Cc2cccc(O)c2)Cc2ccccc21
",2.4133,0.9254345625,2.0466574231208217
"COc1cc(NC(=O)c2cc(=O)c(OC)co2)cc(OC)c1OC
",1.9265,0.86631571767,2.2279859508431645
"OC[C@@H]1O[C@@H](O)[C@@H](F)[C@H](O)[C@H]1O
",-2.2442,0.39009276934,3.98771574928395
"C[C@H]1CCc2sc3nc(C(C)(C)C)n(N)c(=O)c3c2C1
",2.5941,0.756933673407,3.2815778406697707
"CC(C)CC1(C[NH2+][C@@H]2C[C@H]3CC=C[C@@H]32)CCCC1
",3.1209,0.710595769967,4.8838177216767855
"COCC[C@@H](C)C(=O)NCc1cn2cc(Cl)ccc2n1
",2.2765,0.8910648690549999,2.9091595256514537
"O=C1NC(=S)S/C1=C\c1ccccc1OCc1ccc(Cl)cc1
",4.4078,0.618781141634,2.1508523603864216
"CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1F
",3.13592,0.7661411049869999,2.145657656061024
"C=C(C)CN(CC)C(=O)NCc1cccnc1
",2.1892,0.79468414272,2.2191503788945663
"COC(=O)[C@H](C)N(C(=O)c1sc(C2CCCC2)nc1C)C1CC1
",3.27522,0.761404677191,3.0992472394975876
"COc1ccccc1N1CC[C@@H]([NH2+][C@@H](C)C[C@H]2CCCO2)C1=O
",1.3215,0.869920578538,4.03324661411325
"CSc1ccccc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
",4.829,0.385240274545,2.0689938147248537
"COc1ccc(C(=O)NCCNC(=O)N2CCC[C@H](C)CC2)cc1
",2.2566,0.8139078108319999,2.2910053319229515
"COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N
",3.23592,0.285280339446,2.4545778032581502
"O=C(Nc1ccccc1O)c1ccc(Br)cc1Br
",4.1695,0.7488302262819999,1.796331733684223
"COC[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1
",1.7813,0.8712529464550001,4.217471521656479
"C[NH+](C/C=C/c1ccc(F)cc1)C[C@@H](O)CN1CCOCC1
",0.0467,0.767945781286,3.9023549846007946
"COc1cc(OC)cc([C@H](O)CNc2cncc(Br)c2)c1
",3.0068,0.8272331812579999,2.7185748530203675
"C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H]2CCCC[C@H]2C)c1=O
",0.2386,0.720141667946,3.3115120068328143
"C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+][C@H]1CCC[C@@H]1C
",2.0639,0.6253157729819999,3.976605665481969
"Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2cc(F)cc(F)c2)C3)[nH]n1
",2.65122,0.87582489642,3.3169318424564125
"COc1ccc(/N=C/c2c(Cl)nc3sccn23)cc1
",3.8084,0.667353558053,2.6000822302378044
"CCCCn1c(N2C[C@H](C)C[C@@H](C)C2)c(/C=C2/SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O
",4.922,0.385160544049,3.586032013471498
"Cc1c(NC(=O)C(=O)N[C@H]2C[C@H]2C)cccc1C(=O)Nc1ccccc1
",2.71042,0.7368717177040001,2.6438781498447312
"CC(=O)Nc1ccc(NC(=O)C[NH2+]C(C)(C)c2nc(C)cs2)cc1
",1.84712,0.7499758438590001,2.9954929438501576
"N#C[C@H]1CCO[C@H]1C1CCCCC1
",2.49538,0.618569252446,3.535058653304876
"Cc1ccc(NCOC2=NC(=O)CS2)cc1C
",2.31884,0.8375768390180001,2.8703454279944034
"CCCCCN1C(=O)[C@H](C(=O)N/N=C(\C)[C@H]2C(=O)[NH+]=c3ccccc3=C2O)[C@@H](O)c2ccccc21
",-0.4119,0.193219630303,4.518942967579379
"Cc1ccc2ncc(C(=O)N[C@H]3CC(=O)N(C)[C@@H]3c3ccc(F)cc3)n2c1
",2.48362,0.77375165271,3.3859246222190924
"Cc1sc2ncn(CCC(=O)NCC(N)=O)c(=O)c2c1C
",0.06644,0.8367881440520001,2.3472071831852053
"Cc1cc(NC(=O)C(=O)N[C@@H]2CCC(C)(C)C[C@@H]2C)c2ncccc2c1
",3.81272,0.781820687159,3.265362765229346
"O=C(NCc1ccccc1CN1CCOCC1)c1ccc2[nH]cnc2c1
",2.3251,0.7418780507230001,2.202035883070053
"CS(=O)(=O)Nc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1
",2.4726,0.891607284149,2.1696226229945434
"CCCNc1c(C)c(C)[nH+]c2c(I)cc(F)cc12
",3.83634,0.8026549751540001,3.6626487069966234
"O=S(=O)(c1ccc(Cl)nc1)N1CCc2sccc2[C@H]1c1cccs1
",4.1944,0.5987917507630001,3.020921828086633
"Cn1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)ccc1=O
",1.8736,0.94229906831,1.8940251116823248
"CCOC(=O)C1=C(COC)Nc2ncnn2[C@H]1c1cccc2ccccc12
",2.9098,0.69564827544,3.192417198437853
"COCCNC(=O)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
",1.3915,0.594247676464,2.2632614894636607
"O=C(CCn1ccccc1=O)N1CC=C(c2ccc(Cl)cc2)CC1
",3.2077,0.842931025979,2.2730796267324944
"CNc1nc(-c2cncn2C2CC2)nc(C)c1C
",2.33354,0.899653604102,2.733253887530376
"CSCC(=O)NNC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1
",1.2369,0.727292529529,2.816998853508577
"N#C[C@]1(Cc2cccc(O)c2)CCCC1=O
",2.19768,0.824575327949,3.0880884693446133
"CCn1cc[nH+]c1CC(=O)Cc1nc(C)cs1
",1.4413200000000002,0.814131770675,3.846329081840557
"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(O)c(Cl)c1)CC3
",3.512,0.647089239861,2.30915814807284
"C[C@H](Sc1nnc(-c2cncc(Br)c2)n1N)C(N)=O
",0.7823,0.636974473294,3.0210203576391423
"CCc1ccccc1NC(=O)Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21
",2.5433,0.679595018337,2.6295865848740085
"CCCc1nn(Cc2cc(C)nc3ccccc23)c(=O)o1
",2.69372,0.735086947941,2.408235928124478
"COC(=O)[C@@]1([NH3+])CCC[C@@H](n2nc(C)cc2C)C1
",0.76874,0.803304106337,4.0872322967340535
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C(=O)N2CCc3c(Cl)cccc32)C1
",0.4109,0.7852511084530001,4.1804780968164446
"CCc1ccc(CCC(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1
",0.7637,0.7885212139929999,2.63849813235473
"C[C@H]1CN2C(=O)CN(C(=O)c3cccc4c3-c3ccccc3C4=O)C[C@@H]2c2ccccc21
",4.0408,0.448373145717,3.2739134128104532
"COc1ccc(-c2noc(-c3c(SC)nn4c([O-])cc(CCl)nc34)n2)cc1OC
",2.9978,0.331494650043,3.143952163547492
"Cc1ccc(-c2nnc(SCCCC(=O)Nc3ccccc3C)o2)cc1
",4.86444,0.456064522934,2.0105617971559666
"CCN1CCO[C@@H](c2nc3c(s2)[C@H]([NH2+]C)CC(C)(C)C3)C1
",1.743,0.931583136346,4.518346844046619
"CN(C)/C=C(\C#N)c1nnc(N(C)C)o1
",0.5616800000000001,0.6874844627210001,3.5316442726500696
"C[C@@H]([NH2+]CC1(c2cccc(F)c2)CCOCC1)C(=O)Nc1cccc(C#N)c1
",2.33618,0.805854519474,3.5313140771204834
"O=C(N1CC[C@H](O)C1)C1(c2ccc(F)cc2F)CCCC1
",2.3698,0.910402295687,2.876033783919977
"C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc2[nH]ccc2c1
",4.0049,0.6729621325390001,2.192663573220788
"Cn1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cn1
",3.0565,0.479906984076,2.4441394173535755
"Cc1noc([C@@H]2CCCCN2C(=O)c2ccc(C)o2)n1
",2.64684,0.839086666066,2.826460161857355
"O=c1oc2cccnc2n1CC[NH+]1CCC[C@@H]1c1ccccc1
",1.4095,0.800838222586,4.203587302133185
"C[C@@H](CCC(C)(C)C)NC(=O)NC[C@H]1CCC[NH+](C)C1
",1.4251,0.709678278182,4.546732193640412
"CCCCc1c(N2CCN([C@@H]3CC[NH2+]C3)CC2)nc(N)[nH+]c1C
",-0.41338,0.8020450426610001,4.620481305431653
"CCS[C@@H]1CC[C@H]([NH+](C)CC(=O)N2CCc3ccccc3C2)C1
",1.7602,0.894647501092,4.381204656071292
"Cc1[nH]c2ccccc2c1CCNC(=O)c1cn([C@H](C)c2ccccc2F)nn1
",3.78872,0.509297210348,2.9428074734415097
"Cc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(C)c1
",2.85924,0.889662137417,2.6805364065368646
"O=C(CCSc1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]
",3.2273,0.35997762172200004,2.1142964163304767
"CC[NH+](Cc1ccccn1)C[C@@H](O)c1ccc(C)c(C)c1
",1.8368400000000005,0.855342432617,3.8860774828992906
"O=C(c1ccc(Br)o1)N1CCC2=C(C1)[C@H](c1ccc(F)cc1)[NH+]=N2
",2.5689,0.853899469971,3.863859620728775
"CCN(CCC#N)C(=O)Nc1ccccc1SC1CCCC1
",4.48878,0.8041863395209999,2.4382156648790647
"C[C@@]12CC=CC[C@@]1(C)N(S(C)(=O)=O)C2
",1.3766,0.62624536071,4.49251874711271
"Cc1csc(-c2ccc(C(=O)Nc3cc(C(C)C)on3)cc2)n1
",4.48222,0.733433184198,2.2935343291868517
"CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccccc21
",3.8424,0.6830019981800001,3.0197088815266566
"C[C@H]([NH2+]C[C@H](O)COc1ccc(Cl)cc1)c1ccccc1
",2.4043,0.825167065016,3.3925907423517017
"CCN(C(=O)[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CC1
",1.1348,0.880168664626,3.0195988805493386
"Clc1csc(C[NH2+]Cc2nnc3ccccn23)c1
",1.7078,0.7964917300419999,3.6467016378932215
"Cc1c(C#N)c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)n(-c2ccccc2)c1C
",3.01352,0.893340295071,3.0926076991421687
"Cc1cccc(CNC(=O)Cc2c[nH]c3cc(F)ccc23)n1
",2.86932,0.771765734064,2.1415936868570853
"C[C@@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1F
",3.8536,0.570165570155,2.8913570851218684
"CC1CC[NH+](CCCC[NH2+]Cc2cc(F)ccc2F)CC1
",1.1232,0.713341589913,4.527272081970631
"CC(=O)n1cc(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc21
",3.7187,0.567102395625,2.131728957836172
"CC1CCC([NH+](Cc2nnc(C(C)C)o2)C[C@H]2CCCO2)CC1
",2.3356,0.874296440622,4.476639132655603
"COCc1cccc(C(=O)Nc2ccc(N(C)C)nc2)c1
",2.5463,0.915253119553,1.9553356673682831
"Cc1c(C(=O)Nc2ccc(CC(N)=O)cc2)cccc1[N+](=O)[O-]
",2.18332,0.6517827487860001,1.8712914213254803
"C[C@H](c1ccc(F)cc1)N(C)C(=O)C[NH+](C)Cc1nc2ccccc2n1C
",1.9467,0.7257912529639999,3.718396622219093
"O=C(COc1ccccc1)Nc1ccc2ccccc2c1
",3.8573,0.761097192991,1.4607406427646763
"C[C@H](SCc1ccc(Cl)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
",1.8242,0.819953802453,2.8193553460632224
"COCCN(Cc1ccco1)C(=O)N[C@@H]1CCC[C@H](C2CC2)C1
",3.4064,0.820642915693,3.120848922865393
"CCn1cc(C#N)c(=O)n(CC(=O)C2CCOCC2)c1=O
",-0.10272,0.7954237223,2.7457725328990144
"CCOC[C@@H]1CCC[NH+](CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1
",0.36,0.756948747915,3.994794036127692
"O=c1nc(N2CCOCC2)ccn1C(c1ccccc1)c1ccccc1
",2.7176,0.724585343975,2.2774884305226006
"N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
",3.31238,0.8670375633390001,2.4083290875790606
"CC(C)[C@H](C)Nc1ccc(C(=O)N2CCC[NH+](C3CCCCC3)CC2)cn1
",2.6015,0.8317961677429999,4.1781350118294815
"Cc1ccc([O-])c(CN2CCC([C@H]3CCC[NH2+]3)CC2)[nH+]1
",-0.17948,0.859520271375,5.296417540050848
"Cc1ccc(CN2CC[NH+](CC(=O)N/N=C/c3cc(Br)ccc3F)CC2)cc1
",1.74742,0.5268424923,3.250318506201124
"C[C@@H]1CCN(C(=O)CN2CCCOC2=O)[C@H]2CCCC[C@@H]21
",2.2559,0.786410537606,3.5062728391939646
"CC[C@H]1CS/C(=N/c2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O
",4.28974,0.642803524789,3.7869709611577305
"CCOC(=O)[C@H](Oc1ccccc1)c1ccccc1
",3.3698,0.7546047395550001,2.100426140318003
"C[C@H](NC(=O)N1CCCCCC1)c1ccc(NC(=O)NC2CC2)cc1
",3.6171,0.760412343781,2.3938427144632826
"C[C@@H]([NH2+]C[C@H]1CCCN1S(C)(=O)=O)c1ccccc1OC(F)(F)F
",1.6336,0.8384631696870001,3.948594777980557
"O=C(c1nccc2ccccc12)N1CCn2ncnc2C1
",1.4823,0.683238774701,2.5575503201840317
"O=S(=O)(NCCS(=O)(=O)N1CCc2ccccc21)c1ccc(F)cc1F
",1.6356,0.8030421540270001,2.3239948740790446
"C[C@@H]1CCCN(C(=O)N2CCNC(=O)C2)C1
",0.2701,0.658425508736,2.8077192385753817
"COc1cccc(NC2CCN(C(=O)c3ccc(C)cc3C)CC2)c1
",4.02874,0.882129739309,1.907660770304485
"C[C@@H]1CN(C(=O)CSc2nnc(C3CC3)n2Cc2ccco2)C[C@@H](C)O1
",2.5247,0.720425932861,3.2323385448551267
"Clc1ccccc1CSc1nncn2c1cc1occc12
",4.4212,0.502322439721,2.6501230248986705
"O=C([O-])[C@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)cc(Br)c3OC(=O)[C@@H]12
",1.8527,0.485592997958,4.415348036737827
"C[C@H]1CCCCN1C(=O)CO/N=C(/N)Cc1ccccc1
",1.9189,0.514385319194,2.6820666913515283
"COc1ccc(NCc2nc3nc(C)c(Cc4ccc(C)cc4)c([O-])n3n2)c(OC)c1
",3.03484,0.487187853556,2.7716841231828173
"Cc1ccc([C@H](C)CNC(=O)c2oc(C)nc2C)cc1
",3.13336,0.917501055858,2.6872524327443617
"Cn1c([O-])c2ccc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nc1=S
",4.66629,0.438774585181,2.8705438404305
"O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S
",-0.5204,0.482478421716,3.7811373404496873
"CC(=O)NC[C@@H]1CN(c2cc(C)c([N+](=O)[O-])cc2Cl)CCO1
",1.89792,0.678221250114,2.8868841204138063
"CC1=CC(C)(C)N2C(=O)[C@@]3(S[C@@H](C)C(=O)N3c3ccccc3)c3cc(C)cc1c32
",4.85842,0.651966344997,4.096152037437038
"[NH3+]CCSCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl
",-1.5179,0.502849859676,4.334601160774127
"Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccc(N(C)C)cc1
",4.49832,0.725463138946,2.177891252263773
"C[NH+](Cc1nccn1Cc1ccccc1)[C@H]1CCCC[C@@H]1O
",1.2496,0.882871105972,4.04427661441009
"C[C@H](NC(=O)C1=COCCO1)c1cc(F)c(Cl)cc1Cl
",3.1979,0.8572964259370001,3.0850348103667415
"O=C(CC1CCCCC1)NCCNC(=O)C1=Cc2cc(F)ccc2OC1
",2.8043,0.761939020371,2.4327402586944284
"CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
",1.9761,0.447228680854,2.2515492450675225
"CC(=O)NCCCC(=O)Oc1ccc(Cl)cc1C
",2.47012,0.507157764384,1.906179319241524
"O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccccc2Br)CC1
",4.0683,0.677642280558,2.254152284158589
"Cc1cccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c1C
",3.0139400000000003,0.860232843302,2.7439950675632208
"COCc1cccc(O[C@@H](F)C(=O)[O-])c1
",0.2573,0.720298548248,3.1445168651454143
"N#C[C@H]1CNCCN1CC(=O)N1CCc2sccc2C1
",0.43018,0.876181623407,3.308771120952706
"O=C(CC1CCCC1)NC[C@@H](O)c1ccc(C(F)(F)F)cc1
",3.4353,0.856138110047,2.5178809047769857
"CCCNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2C)CC1
",2.08612,0.788454145137,2.476155637306096
"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)C1
",1.8899,0.697570903615,4.106397353009239
"O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)N1CCCSCC1
",2.5938,0.886387824434,2.8786917949421436
"C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(C)c(C)c2c1=O
",3.69724,0.276876616453,2.323027500299561
"COc1ccc(F)cc1NC(=O)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
",2.2659,0.506214598769,2.266856423376483
"C[NH2+][C@@H](Cc1nc([C@@H](C)OC)no1)C(C)C
",0.5373,0.786561535088,4.5902365811676855
"Cc1cccc2sc(NC(=O)c3ccc(=O)n(C)n3)nc12
",1.95072,0.788893246493,2.204883255373499
"CC(C)COc1ccccc1CNC(=O)c1csc(S(N)(=O)=O)c1
",2.3603,0.7842665510250001,2.242056580213795
"NC(=O)c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1
",2.6251,0.6832133527869999,1.7995893618250047
"O=C(C[NH+]1CCC[C@@H](CO)C1)Nc1cc(F)ccc1F
",0.1905,0.758227651289,4.141034785442837
"COc1ccc(CCNC(=O)Cc2csc(-c3ccncc3)n2)cc1
",3.1151,0.6996119481730001,2.0170645133104674
"COc1ccc(OC)c(CNc2ncc(-c3ccc(Br)cc3)n2C)c1
",4.4789,0.632064407964,2.2026033488526977
"Cc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)[C@@H]2CC[NH2+]C2)CC1
",0.33522,0.802607014503,4.171224124024799
"COc1ccc(CN2CCN(C(=O)c3csc(C)n3)CC2)cc1F
",2.55722,0.8493016571809999,2.069030315302236
"CCOc1cccc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)c1OC
",3.5652,0.5283645654300001,2.454347735779334
"Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c(C)c1
",3.22474,0.7020438193899999,2.046309524367324
"C[C@H]1Cc2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)nn(C)c2NC1=O
",3.399,0.720249634167,2.9893444617358687
"Cc1cc2ncc([C@H](C)[NH2+]CCSCc3ccccc3F)c(C)n2n1
",3.04304,0.652293156533,3.77089731901366
"CC[C@@H](NC(=O)N(C)[C@H](CC)CSC)c1ccc2c(c1)OCCO2
",3.6919,0.790585301155,3.416188065978437
"CN(C)c1nc(O)cc([C@H]2CCN(C(=O)Cc3ccccn3)C2)n1
",1.2018,0.919639057698,3.1153584993437673
"O=S(=O)(N1CCOCC1)C12CC3CC(CC(C3)C1)C2
",1.6172,0.781010396733,3.984459718759005
"C[NH2+]CCCCCc1cc(-c2cccc(F)c2)[nH]n1
",2.1218,0.740453980542,3.2519943980699715
"CCCCN(C(=O)c1cccnc1)[C@@H](C)c1ccccc1
",4.0851,0.769612235249,2.3491174605822973
"Cc1cccc(C)c1NC(=O)[C@@H](C)N1CCN(C2=[NH+]C[C@H](C)S2)CC1
",0.81994,0.8504164445739999,3.7941890174368345
"Cc1cc(C)c(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)c(C)c1
",3.51126,0.561617763781,2.707233942620208
"CCn1cc(NC(=O)[C@@H]2C=C[C@H]([NH3+])C2)cn1
",0.0281,0.7264025537809999,4.196688674190942
"CCCc1nnc(NC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)s1
",3.1445,0.8550727897139999,2.767260289625096
"O=C(Cc1ccc2ccccc2c1)N[C@H](CO)c1ccccc1F
",3.3712,0.7416853366580001,2.3942308581869693
"O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1F
",2.6892,0.7408418343019999,3.323843777456611
"COC(=O)NCCCC(=O)N[C@H]1CCCN(c2ccc(C)cc2)C1
",2.21622,0.785379287677,2.467403295723857
"CCN(CCCNC(=O)Nc1c(C)cc(Br)cc1C)S(C)(=O)=O
",2.85904,0.678839242017,2.3300653719650057
"Cc1ccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)cc1C
",3.66864,0.7029033374060001,2.2738401618495505
"CCc1ccc(CC2([NH3+])CCC(C)(C)CC2)nc1
",2.7674,0.871388233896,3.3130145029149918
"CSc1ccc(-c2nccn2CCS(=O)(=O)CC(C)C)cc1
",3.3428,0.713247721099,2.531113521121183
"CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1
",3.26648,0.7003733695190001,2.0878109820809367
"CC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
",2.6947,0.799802139334,2.7193482936838933
"CC[C@H]1C[NH+](C[C@H](C#N)CCC#N)CC[C@@H]1c1ccccc1
",2.52856,0.875361056585,4.772774132421245
"Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
",2.63112,0.929313934925,2.3260780528587954
"C[C@@H]1CCCN(C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])C1
",1.1267,0.781036827405,3.525253530636748
"COC[C@]1(C)NC(=O)N(Cc2cc(-c3ccccc3)no2)C1=O
",1.7985,0.856498518643,2.882584855727512
"Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1
",0.57502,0.694622674302,2.9946325056229885
"COc1ccc(CCNC(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1OC
",3.85248,0.723815395524,2.5578597933160983
"O=C(c1ccccc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12
",4.5006,0.617758761325,3.1593740039905853
"Cc1ccc(NC(=O)c2cccc[n+]2[O-])cc1S(=O)(=O)Nc1ccccc1
",2.68152,0.520075023259,2.273854099489844
"COC1CC[NH+](CCNC(=O)c2cc3cc(Cl)ccc3o2)CC1
",1.5097,0.8776063698790001,3.535148863882924
"CCOc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(OC)cc4)nn32)cc1
",4.675,0.376888838336,3.091954115293904
"Cc1cc(C(=O)N2C[C@H](C)OCC2(C)C)c(C)n1-c1nccs1
",3.19014,0.835372637832,3.397688997739346
"CC(C)N1C[C@H](C(=O)Nc2cnc(-c3ccccc3)nc2)CC1=O
",2.339,0.937531200228,2.6201223002487435
"C#CCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
",3.3291,0.677233393917,2.781552384019077
"CCc1ccc(CN(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)o1
",3.5222,0.841372097077,3.4127411859863166
"CC[C@@H](C)[C@@H](C[NH3+])Sc1cccc(Br)c1
",3.1978,0.815904848808,3.8703336553575935
"Cc1cc(C)n(-c2nc(CCNC(=O)c3sc(C)nc3C)cs2)n1
",2.99148,0.75042655977,2.555512712141569
"C[C@]1(C(=O)NCc2ccccc2)Cn2c(cc3ccsc32)C(=O)N1Cc1ccccc1
",4.4339,0.488218461226,2.9564283129832947
"COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1
",3.5958,0.544289900813,2.6812116811853577
"CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NCCSc1ccc(C)cc1
",4.3734199999999985,0.449657281915,2.34999289902707
"CC(=O)c1ccccc1OCCSc1nnc2ccccn12
",3.103,0.392453880717,2.1664603764175268
"C[C@H]1C[C@H]1[C@H](O)[C@@H]1CCOC2(CCSCC2)C1
",2.6957,0.819910024619,5.048573312609786
"CCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C3CC3)s2)c1
",3.1148,0.860426793275,2.28331339934746
"COC(=O)CCCNC(=O)c1cc(Br)ccc1O
",1.8377,0.646187774226,1.8863086755994496
"Oc1cccc(COc2ccc(F)cc2Br)c1
",3.8728,0.901483129078,1.7645050433790177
"COc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](C)Oc1cccc(F)c1
",2.4956,0.771632750927,2.532367175767634
"CC[NH+]1CCC[C@@H]1CNC(=O)C1CCN(c2cn[nH]c(=O)c2)CC1
",-0.8303,0.6871903728919999,4.361123103167076
"C/C(=N\NC(=O)COc1c(C)cc(Br)cc1Br)c1ccccc1
",4.43922,0.528782936138,2.1398198210507573
"CC1=C(c2ccccc2)[C@H]1C(=O)N1CCN(CCn2cncn2)CC1
",1.5258,0.838019706777,2.936589291289888
"COc1ccc(OC)c(Nc2c(-c3ccc(C(=O)[O-])cc3)nc3cnccn23)c1
",2.5206,0.539861710229,2.664560009565712
"CC(C)(CN1CCN(Cc2ccc(Cl)cc2)C(=O)C1)S(C)(=O)=O
",1.8074,0.810696772984,2.4917246364974077
"O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccnnc1
",2.8529,0.777561578713,2.4890027688158884
"CS[C@H]1CC[C@@H](NC(=O)C[C@H](C)c2ccccc2C(F)(F)F)C1
",4.5993,0.807613988444,3.4975085521751894
"Cc1ccc(CNC(=O)N2CCOCC[C@H]2C)cc1
",2.31542,0.88965883657,2.4255212452131083
"COc1ccc(CC[NH+](C)[C@H]2CCCN(C(=O)c3cc4ccccc4[nH]3)C2)cc1OC
",2.5471,0.6141515393110001,3.7193853371900367
"COc1cc(C(=O)Oc2ccccc2C#N)cc(Cl)c1OC(C)C
",4.22668,0.574955499745,2.1514586781158918
"COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)ccc1O
",4.36102,0.555885459096,3.597312503843609
"O=C(CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1OCC(F)F
",4.5222,0.620745548982,2.210801630835803
"C[C@@H](C(=O)N[C@H](C)c1ccccc1Br)C(F)(F)F
",3.8247,0.871727842589,3.0226104857183214
"Cc1cc(N)c(C)c(S(=O)(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
",2.98864,0.834512575485,3.2974291578752815
"CNC(=O)[C@]1(Cc2ccc(-c3ccccc3F)cc2)CCCN(C(=O)c2ccccn2)C1
",4.0988,0.6368998888740001,2.8618895624791767
"C=CCOc1c(C[NH+](C)Cc2ccccc2O)c(C)nn1C
",1.21382,0.765277678295,4.001203477286444
"CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc([N+](=O)[O-])ccc1Cl
",4.1564,0.390459669041,2.3053507203377936
"CC(=O)[C@@H]1CCCC[NH+]1CC(C)(C)C(=O)[O-]
",-1.2111,0.691065951814,5.296454828037096
"O=C(NCc1ccccc1F)NC[C@@H](O)c1c(F)cccc1F
",2.6367,0.789038858565,2.549430584277808
"C#Cc1cccc(NC(=O)CNC(=O)NCc2cc3ccccc3o2)c1
",2.852,0.616191075625,2.267214104848275
"COc1ccccc1-c1cnc(CCl)s1
",3.5575,0.74616266625,2.241465855834328
"CCc1c(NC(=O)C2C[C@@H](C)O[C@H](C)C2)noc1-c1ccc(Cl)s1
",4.761,0.807115225271,3.702390132568562
"CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)c1
",2.954,0.4827912725240001,2.326515236970355
"CC(=O)Nc1cccc(COC(=O)c2ccc(-c3cscn3)cc2)c1
",4.1255,0.674613023486,2.063399313099717
"CC(C)n1cncc1C[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1
",-0.1639,0.8291540256290001,4.844267632933165
"CCOC[C@@](O)(CC)C1CC1
",1.574,0.663775359776,3.3556593753863497
"Cc1sc2nc(-c3cccnc3)nc(Nc3cccc(CO)c3)c2c1C
",4.60604,0.530281278281,2.3312719510021225
"CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)NCc2ccccc2F)CC1
",2.5256,0.732054233245,3.0738748129868725
"O=[N+]([O-])c1c(NCCc2cccc3cccnc23)ccc2ncccc12
",4.3458,0.411949222229,2.2884120805567782
"CC[C@H](CCO)[NH2+][C@@H](C)Cc1ccc(Cl)cc1
",1.9954,0.7733408711800001,3.8963261260186814
"CCc1ccc(-c2nc(C)c(C(=O)Nc3cc(C)on3)s2)cc1
",4.22964,0.747218765247,2.150086045163184
"O=C([O-])c1csc(-c2cccc(OC(F)(F)F)c2)c1
",2.6772,0.868173486286,2.7500601861280685
"C[C@@H](CCc1ccccc1)CC(=O)N(C)C1CCOCC1
",3.2828,0.7904375739139999,2.6212382298130663
"O=C1COc2cc(S(=O)(=O)N[C@H](c3ccccc3)c3cccs3)c(Cl)cc2N1
",3.8003,0.619842863485,2.9250948463512523
"CC(=O)Nc1cccc(Nc2nnc(SCc3noc(C)n3)s2)c1
",3.22382,0.633923516055,2.4150909979699517
"Cc1ccccc1-n1cnnc1SCC(=O)NCC(F)(F)F
",2.34632,0.8560287453450001,2.2862318061148788
"CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1
",1.7431,0.440115098324,2.1239045832166425
"COC(=O)CCc1nnc(NC(=O)N[C@@H](C)c2cccc(C)c2C)s1
",3.14324,0.7597030063519999,2.7952064810090445
"C[C@H]1CN(c2ccc(C(=O)NCC3(c4ccc(F)cc4)CCOCC3)cn2)C[C@@H](C)O1
",3.3125,0.77926486201,3.262057765884938
"Cc1ccc(Cc2nnc(NC(=O)c3cncc(C)c3)s2)cc1
",3.39304,0.782779089975,2.139976835910897
"COc1cc(C(=O)Nc2ccc(C(=O)NC(C)C)c(C)c2)ccc1C
",3.70254,0.8476290386830001,1.8112912814255109
"Cc1noc(CCN[C@H](C)c2ccc(NC(=O)NC3CC3)cc2)n1
",2.5552200000000003,0.724416877738,2.6587489970813234
"O=C(Nc1ccc(Nc2ccccc2)cc1)C1C[C@@H]2CCC[C@H](C1)C2=O
",4.7641,0.800109176511,3.613036720833248
"CC[NH+](CC)c1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc1
",2.85968,0.569323304362,3.878665865430849
"Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccco2)cc1
",2.7267200000000003,0.5242126981759999,3.263308705386176
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N(C)c1ccc(F)cc1
",4.24982,0.683897063766,2.111489290786805
"Nc1cc(F)ccc1CSc1cccc(F)c1
",3.8393,0.641461823259,2.03025023568671
"C[C@@H](S[C@@H]1N=Nc2nc3ccccc3n21)c1cccc([N+](=O)[O-])c1
",4.9923,0.47394885378,3.72358798611022
"CCCCC(=O)N1CSC[C@H]1C(=O)Nc1cnc2ccccc2c1
",3.265,0.890053781387,2.7427485839394774
"Cc1ccnc2nc(C(=O)NCc3cccc(Cl)c3)nn12
",2.01612,0.807049246891,2.2240566973552465
"CC[NH2+][C@H](CC1CC1)[C@H](C)OC
",0.7733,0.6395167041600001,4.732532529481215
"CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)cc1F)NCC2
",3.8668,0.835102002796,2.731076517280183
"Cc1ccccc1NC(=O)NNC(=O)[C@@H](C)CCc1cccc(F)c1
",3.5557199999999995,0.7092672599619999,2.5071279334696275
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)C[C@@H](C)O1
",3.1048,0.727438037766,3.0873540141966083
"CC(C)(C)n1cc(NC(=O)N[C@H]2C[C@H]2c2ccccc2)cn1
",3.3157,0.896747104174,3.1038929853097645
"Cc1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])n1
",3.53062,0.6189667833770001,1.9659650538293059
"CSc1ccc(-c2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
",4.6925,0.381635270546,2.0766755048656997
"O=C(c1ccc(-c2ccccc2F)o1)N1CCN(c2ccccc2O)CC1
",3.7537,0.7446031069490001,2.0728839500037037
"CC[C@](C)([C@H](O)c1ccc(OC)cc1)[NH+]1CCCCC1
",1.9661,0.8679547459870001,4.215719950278004
"CCOC[C@H]1CCN(C(=O)CNC(=O)N2CCc3ccccc3C2)C1
",1.6393,0.889909635652,2.744529307096002
"OC[C@@H]1O[C@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@H](O)[C@@H]1O
",-0.6534,0.53574873726,3.513983682892964
"SCCCCCC[NH+]1CCC[C@H]2CCCC[C@H]21
",2.7141,0.529467462931,4.897051492910043
"CN(C)C(=O)c1cccc(C(=O)N2CCC(COc3ccccn3)CC2)c1
",2.7146,0.8113255682780001,2.1463209668330268
"CC[C@@H](NC(=O)[C@](C)(N)C(F)(F)F)c1cccc(Cl)c1
",3.187,0.884162268991,3.2190783610979534
"Cc1cc(O[C@@H](C)C(=O)c2ccccc2)c2c(C)cc(=O)oc2c1
",4.06004,0.517062234041,2.5955076315109853
"COc1ccc(NC(=O)[C@@H](C)[NH+](C)Cc2ccc(Cl)cc2)c(OC)c1
",2.3991,0.794130346602,3.4425502310058747
"CC[C@@H](C)C(=O)NCC(=O)N[C@@H](C)Cc1cccs1
",1.9576,0.80738251875,2.858097603905589
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NC(C)(C)c1cccc(C)c1
",3.60912,0.8305242369410001,3.668268316458106
"O=C1N=C([O-])/C(=N/NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)C(=O)N1
",-0.5396,0.7105478383660001,3.5632987630271096
"CNC(=O)[C@H](C)CN(C)C(=O)c1cccc(-n2ccnc2SC)c1
",2.0483,0.816862468933,2.9414694413429423
"CCC1CCC([NH+]2CCC[C@H]2C(=O)N(C)C)CC1
",1.0907,0.8106084840469999,4.710810394065295
"COc1ccc([C@H](C)N(C)C(=O)C[C@@H]2OC(=O)c3ccccc32)cc1
",3.5164,0.7643794325480001,2.9372980284258454
"CC(=O)Nc1ccc(C(=O)N2CC(c3nc(-c4ccccn4)no3)C2)cc1
",2.3296,0.7643048433949999,2.204118769030829
"Cc1cccc2c1NC(=O)[C@]2(O)CC(=O)c1ccc(Br)s1
",3.23172,0.8072319496060001,3.076390988433756
"COC(=O)CCC/C=C1/SC[C@H](NC(=O)c2ccccc2)/C1=N\O
",2.5892,0.356084629098,3.240478861334716
"Cc1ccccc1NC(=O)[C@@H]1CCCN1c1nccs1
",3.0590200000000003,0.932383099697,2.5379557363373215
"COCCOc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cn1
",0.4784,0.751196700634,2.725475276567206
"C[C@H](C(=O)NC[C@]1(C)CCCO1)N1CC[NH2+]CC1
",-1.0608,0.708839309051,4.567177887277963
"O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCC1
",2.552,0.903638642779,1.7712412512168267
"Cc1nccc(CNC(=O)c2cc(C)c(C#CCN)s2)n1
",1.39514,0.848392634216,2.931358092400877
"C[C@H](OC(=O)[C@@]1(C)CCCO1)[C@H]1CCCO1
",1.6662,0.694835345271,4.114982309494741
"Cc1noc(C)c1C[NH2+][C@@H](C)C(=O)NC1CCCC1
",0.80214,0.8413317279800001,3.6701572394075916
"C[C@H]1CCCN(C(=O)NCc2ccccc2S(=O)(=O)NC(C)(C)C)CC1
",3.095,0.830623782523,2.6717557456484595
"C[C@H]1CC(=O)N(CC(=O)N(C)C)C[C@H]1[NH3+]
",-1.4465,0.646731129946,4.085832370900964
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1
",1.57978,0.764817809147,2.7360734301314835
"C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccncc4)cc3)c(=O)c2c1
",3.97402,0.424340160934,2.3342528293588405
"CC(C)(C)OC1CCN(C(=O)c2cnc(Oc3ccccc3)cn2)CC1
",3.6886,0.813832876321,2.3629035019376734
"CC(C)c1c(CO)cnn1-c1cccc(F)c1
",2.6271,0.883281258765,2.2608773838045497
"OC[C@@H]1CCCC[NH+]1CCS
",-0.6541,0.510132794062,5.745718599655968
"C[C@H](Nc1ncnc(NNC(=O)c2ccco2)c1[N+](=O)[O-])c1ccccc1
",2.9078,0.4241690512870001,2.8419986631270096
"C[C@@H](NC(=O)c1cccc(-c2ccoc2)c1)C(=O)Nc1ccccc1
",3.7036,0.726308615482,2.365063922480616
"O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)N1CCCCCC1
",4.6712,0.548624928012,2.2588835139546486
"O=C(COc1ccc(Br)cc1)NCC1(c2ccccc2)CC1
",3.6759,0.830520323945,1.9256332472966484
"Cc1cc(NC(=O)C[NH+](C)[C@@H](C)Cc2cccs2)n(C)n1
",0.8744200000000001,0.8449278158519999,4.124375172059926
"Cc1nc(CNC(=O)c2nnn(-c3ccc(F)cc3)c2C)sc1C
",2.71816,0.785256134479,2.348605708697251
"CN1C[C@H](c2cc(=O)n3nc(-c4cccc(Cl)c4)cc3[nH]2)CC1=O
",2.2887,0.7778144349259999,3.4264632504749875
"CCCC(=O)N1CCC[C@H]2CCCC[C@@H]21
",2.9677,0.677794859284,2.7388201512780106
"C=C(C)COc1c(C[NH+]2CCC[C@H](C(=O)NN)C2)cccc1OC
",0.4349,0.298719703231,4.284612635438827
"COCCn1nc([C@H]2CCCN(C(=O)Nc3cccc(Cl)c3)C2)n(C2CC2)c1=O
",3.091,0.7699449903710001,2.9764991369058755
"CCc1ccc(C(=O)NCc2ccc(C(=O)[O-])o2)cc1
",1.1355,0.8956108116949999,2.273448487699131
"CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)[C@H](C)c1cccc(OC)c1
",3.0587,0.7983387510179999,3.5617389833665296
"O=C(Nc1cccc(C[NH+]2CCCC2)c1)c1ccon1
",1.1056,0.887625686613,3.5992813755739665
"Cc1ccc(O)c(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)c1
",3.46302,0.742916129275,2.6900673296137882
"CC(C)c1cccc(N(C)C(=O)CCNC(=O)[C@@H]2C[C@H]2C)c1
",2.9351,0.870200950283,2.9101908572027693
"Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)cc1
",4.88309,0.4901673123300001,2.76289800411565
"COCCOc1ccc(CNC(=O)N2CCN(c3ccccc3)CC2)cc1
",2.7436,0.758797104686,1.8548313172421091
"Cc1ccc(C#N)cc1[N-]S(=O)(=O)CCOC(C)C
",2.6267,0.799689812956,3.511319531759812
"CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4OC)C3)ccc21
",3.3869,0.5806731104789999,2.7213753796720153
"O=C(NC[C@@H](O)c1ccco1)N[C@@H]1CCCc2ccccc21
",2.6898,0.8089559580769999,2.9703325944909054
"CSC(C)(C)CNC(=O)c1cc2cccc(F)c2o1
",3.4433,0.913474480233,2.678677937607357
"O=C(Cc1c(F)cccc1F)NC[C@H]1C[NH2+]CCO1
",-0.4143,0.8110824388660001,3.738169963161825
"CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)N2C[C@@H]3CC[C@H]2C3)cc1
",3.77,0.834127714123,3.64660088820262
"Cc1ocnc1CNC(=O)NC[C@H]1C[C@@H](C)[NH+](Cc2ccccc2)C1
",1.27572,0.748326852729,4.4975766087845885
"COc1ccc(CNC(=O)NCC#CCOc2ccccc2Cl)cc1
",3.2302,0.767119189305,2.163357005407411
"C[C@H](C[NH+]1CCCCC1)NC(=O)c1ccc(COc2cccc(Br)c2)o1
",2.8082,0.7172006447220001,3.762666098844559
"Fc1ccccc1CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
",2.9784,0.82305829122,3.8030327667233257
"CCCCNC(=O)Cn1cc(Br)cn1
",1.5619,0.823998407132,2.1155894614317834
"C[C@@]1(c2ccccc2)CN(C(=O)C(=O)Nc2cccnc2Cl)CCO1
",2.4477,0.6598315458380001,3.0188737003787747
"CSCC[C@H](C)N(C)C(=O)NCC1(C)Cc2ccccc2C1
",3.5745,0.847543481037,3.2966112956975406
"O=C(CNC(=O)c1ccco1)Nc1cccc(C(=O)[O-])c1
",0.0116,0.827269602544,2.29299172994977
"C[NH+](C)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(F)cccc2s1
",2.9892,0.6785616990700001,3.0088433240887302
"CC1CCC([C@@H]([NH3+])C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)CC1
",4.4198,0.74608785366,5.793863923577256
"CC[C@H]1CS/C(=N\c2c(Cl)cc(Br)cc2Cl)N1
",4.8584,0.784880745066,3.9327860193720263
"COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1
",2.6717,0.831631656365,2.4295922944426422
"O=C(c1ccco1)N1CCC[C@@H](COc2ccc(C[NH+]3CCSCC3)cc2)C1
",2.3425,0.80812680635,3.7704753977877674
"CCc1ccc(C(=O)NNC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1
",1.464,0.8198295640309999,3.1438796848073705
"CC[C@@H]1CCC[NH+](Cc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)C1
",1.95,0.901089624359,4.148190061656157
"CN(CC[NH3+])C[C@H]1CN(C)CCO1
",-1.5093,0.617762607723,3.944554359389723
"CN(CC#N)CC(=O)N[C@@H]1CCS(=O)(=O)C1
",-1.25492,0.6592372954110001,3.121780347698817
"COCCOc1ccc(NC(=O)[C@H]2OCCc3ccccc32)cn1
",2.3593,0.82521997398,2.8238319188654213
"CC[C@H](C)NC(=O)CCNC(=O)Nc1cccc(N(C)C(C)=O)c1
",2.0956,0.715924226478,2.5653036855602647
"CN(C)c1nnc(S(=O)(=O)Cc2noc(Cc3ccccc3)n2)s1
",1.5518,0.654220609852,2.681767419374633
"CC(=O)c1ccc(NC(=O)N2CCC[C@H]2C(=O)NC2CC2)cc1C
",2.4725200000000003,0.832431985028,2.544084825958329
"C=CCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1ccccc1
",2.6596,0.798957107149,3.3433532830765116
"Cc1ccc([C@@H]2CSCCN2C(=O)N[C@@H]2CCC(=O)N(C)C2)o1
",2.00832,0.900940405381,3.5960884925265013
"Cc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)n1C
",4.74616,0.406335875299,2.4713496342768253
"CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccccc1C
",4.45342,0.5768709334009999,2.9921775702873017
"C[C@H](c1nccs1)[NH+](C)C1CCN(C(=O)OC(C)(C)C)CC1
",2.1183,0.928947725359,4.172048940644752
"CCC[C@@H](O)Cc1nc([C@@H]2CSCCS2)no1
",2.2942,0.8903030479940001,4.002268381939053
"CN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1
",-0.8466,0.674861509193,3.9010727649142587
"O=C(NCc1cccnc1)[C@@H]1CN(c2cnc3ccccc3n2)CCN1
",1.1194,0.7447116192219999,2.8334602327106917
"CC(C)n1ccc(C(=O)N(C)[C@@H](C)Cc2ccc(Cl)cc2)n1
",3.8206,0.8139716819580001,2.743161043490732
"O=C(NCCc1ccccc1F)C(=O)Nc1c(F)cccc1F
",2.4013,0.8496685287010001,1.9651635710507571
"C[C@@H]1C[C@@H](OC(=O)c2ccc3ncsc3c2)C(=O)O1
",2.1571,0.7895893590199999,3.2884552962132805
"Cn1c(Cn2nc(-c3cccs3)oc2=O)nc2cc(Cl)ccc21
",3.1532,0.563368793997,2.500981731015792
"COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1
",4.3487,0.711528429686,3.2726303854269534
"Cc1ccc(-c2noc(C[NH+]3CCC(C)CC3)n2)cc1F
",1.99892,0.944832888392,3.5266013127398614
"COc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
",2.399,0.8576107960670001,1.80864662131842
"O=C([O-])[C@H](c1ccccc1)[NH+]1CCN2C(=O)NC[C@@H]2C1
",-2.2301,0.695149781871,4.844896836015581
"Cc1ccc(C(=O)CCC(=O)Nc2cc(C(C)C)on2)s1
",3.76952,0.800142348683,2.4751709413870766
"C[C@@H]1CN(C(=O)c2cccc(OCC(F)F)n2)CC[C@H]1c1ccccc1
",3.9913,0.781222222515,3.1871083993249805
"CCc1ccc([C@@H](C)NC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1
",4.40322,0.618187085673,2.506659615871732
"C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.16,0.79824681477,4.0550396883062705
"O=C(Nc1cccc2cccnc12)c1ccccc1CN1C(=O)CNC1=O
",2.5389,0.6984208856640001,2.231253772488909
"O=C(COC(=O)c1ccc(Cl)nc1Cl)N[C@H]1CCCc2ccccc21
",3.739,0.63058770281,2.6606190958283964
"CCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1
",3.8827,0.7611992568029999,3.3562581966685134
"NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1
",2.3933,0.912954504059,1.8739920413765299
"CC(C)CN1CC2(CCN(C(=O)c3cc(O)n[nH]3)CC2)CC1=O
",1.226,0.886778678867,3.506426978508577
"COc1ccc(NC(=O)c2nc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1
",4.37942,0.50070523532,2.3339334118252086
"CCc1nc(CC(=O)N2CCOC[C@H]2c2ncon2)cs1
",1.2311,0.854888069305,3.486286413924038
"Cc1nn(C(C)(C)C)cc1[C@H](C)[NH2+]CC(C)(C)C[C@@H](C)O
",2.36802,0.847182662793,4.6161602295311885
"O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)NCC1(c2ccccc2)CCOCC1
",2.5155,0.651236036164,3.9702921427089213
"COc1cc(CCNc2ncnc3oncc23)ccc1F
",2.4201,0.776976914843,2.597841602777692
"Cc1ccccc1NC(=O)NCC1CCN(c2ncnc3ccccc23)CC1
",3.97632,0.698557765409,2.0993910343437125
"C[C@@H](C(=O)N1CCN(C)CC1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
",3.852,0.7339336952600001,2.7063367556333784
"CCSc1nnc(S[C@H](C)C(=O)Nc2ccnn2C(C)C)s1
",3.5468,0.746003884842,3.0751568190266703
"Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1O)C(C#N)=C(N)O2
",3.1045,0.734910311175,2.928910315060774
"Cc1c(Cl)cccc1S(=O)(=O)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
",4.12132,0.553916729093,2.44237955333406
"Cc1cc(Cl)c([N+](=O)[O-])cc1OC(=O)c1ccncc1Cl
",3.82422,0.358809405268,2.3240913937115213
"COC(=O)c1ccc(C)c(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)c1
",0.90672,0.644564951466,3.618477252975306
"O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NCc1ccc2c(c1)OCO2
",2.8578,0.919147143761,3.782062566572552
"Cc1nc(-c2cccc(NC(=O)C[NH+]3CCNC(=O)C3)c2)cs1
",0.07172,0.7625341851399999,3.8328428438931916
"CCCCN1C[C@H](C(=O)Nc2cccc(F)c2)CC1=O
",2.4128,0.898978161115,2.3435886465305766
"C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
",1.5497,0.740460288654,2.808219679686172
"OCCN1CC[NH+](Cc2ccc(F)cc2Br)CC1
",0.281,0.854477368843,3.7080461952226846
"C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
",3.1432,0.76091527072,4.72786155228434
"COc1ccc(C)cc1CN1C(=O)N[C@](C)(c2ccccn2)C1=O
",2.3658200000000003,0.876826774813,2.6891138312813645
"CC(C)C[C@@H](CO)Nc1nn2cc(-c3ccc(F)cc3)nc2s1
",3.4158,0.710273468244,3.0251661575026603
"COc1ccc(-c2noc(N3CCC[C@@H](C(=O)Nc4ccc(C)cc4)C3)n2)cc1
",3.90872,0.685622299078,2.565257552880144
"CC(C)(C)C(=O)NNC(=O)NCc1nn(-c2ccccc2)c2c1CCC2
",2.2375,0.7397693769339999,2.533279015280309
"Nc1ccc(SCc2ccno2)cn1
",1.9441,0.783474725838,2.7668873399135268
"Fc1ccc(Br)c2c1CC[C@H]2N[C@@H]1CCCn2ncnc21
",3.2917,0.8875082471410001,3.8973938571058
"COC(C)(C)CNC(=O)N(C)CCOc1ccc(Cl)cc1
",2.7852,0.836631667826,2.2657796528208323
"CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2Cl)cc1
",3.62592,0.81150177007,1.7659221905562514
"COc1ccccc1-c1nn2c(-c3ccc(F)cc3)nnc2s1
",3.6675,0.56080835312,2.1105285215387006
"CCCCc1ccc(NC(=O)C2=CN(C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)N=C23)cc1
",3.769,0.703573499104,3.1615324379983054
"CCS[C@H]1CC[C@H](NC(=O)NCc2cc[nH+]c(N3CCO[C@H](C)C3)c2)C1
",2.1992,0.797451707226,4.4863445543793015
"Cc1ccc(C[C@H](C)Nc2ccc(C#N)c(N)c2)s1
",3.5535,0.815868113495,2.940932565967824
"C[C@@H](NC(=O)Cc1ccc[nH]1)c1ccc(-n2ccnc2)cc1
",2.6203,0.757214907803,2.852323543490732
"C/C(=N/NC(=O)COc1ccc(F)cc1)c1ccc(F)cc1
",2.884,0.676490753795,1.7993995358468062
"C[C@@H](CCn1cncn1)[NH2+][C@H]1CCCN(C(=O)OC(C)(C)C)C1
",1.0196,0.8893324196719999,4.1338079045087515
"CC[C@H](C)Sc1nnc(NC(C)=O)s1
",2.3871,0.638603344657,2.818509972400969
"CCCCS(=O)(=O)N1CCN(C(C)C)CC1
",1.1423,0.7417845055969999,2.1130239672982416
"Cc1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1C
",4.5521400000000005,0.38500122705,2.1039991482645544
"C[C@@H]1CCCC[C@H]1NC(=O)c1cn(C)nc1-c1ccc(F)cc1F
",3.6738,0.9061702798,2.9651341050140285
"Cn1c(C(=O)NC[C@@H](O)C2CCOCC2)ccc1-c1ccccc1
",2.2094,0.886875717352,2.8515010923006816
"CO[C@@]1(C(=O)[O-])CC(c2ccccc2)=CC=C1C
",1.5551,0.816457290327,3.5778886507574286
"CC(C)c1cc(C(=O)N(Cc2ccccc2)[C@H](C)CCO)nn1C
",2.9568,0.84144105322,2.990474336447837
"Cc1cc(C)nc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)n1
",3.09324,0.772053154877,2.3514626762768494
"C=CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C([O-])=NC1=S
",1.7421,0.479496026401,2.94049909358278
"O=C(CCl)Nc1nc(-c2ccc(Cl)cc2)cs1
",3.6408,0.852659498231,1.8981204279944028
"CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1
",4.27122,0.26519342255999995,2.2137242503177528
"CCCc1[nH+]ccn1[C@H]1Cc2ccc(OC)cc2[C@@H]1O
",2.0941,0.930843282201,4.241410812047811
"CCOC(=O)c1cc([N+](=O)[O-])ccc1OCC
",2.1702,0.448110604696,1.7643746085964092
"Cc1ccc(O[C@H]2CCC[C@]([NH3+])(CO)C2)cc1C
",1.59784,0.863340338248,3.7699753171422166
"O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
",4.0141,0.537981121745,1.992390577222636
"CCNc1nnc(S(=O)(=O)C[C@@H](C)CC)s1
",1.7897,0.852899584278,3.236967467555706
"N#CCCN(CCC#N)c1ncnc(Nc2ccccc2Br)c1N
",3.19866,0.7397165375470001,2.7181746591936378
"COc1cn(CC(=O)Nc2cccc(C)c2C)c(CSc2ccc(F)cc2)cc1=O
",4.54384,0.538818986626,2.3823179887821464
"CC(C)N1C(=O)[C@](C)(C(=O)NC2CCCCC2)Oc2cccnc21
",2.423,0.863584640482,3.0940146349553013
"CC(C)O[C@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1
",1.416,0.822537670493,4.6573120631909095
"Cc1cc/c(=N/S(=O)(=O)c2ccc(C#N)c(Cl)c2)[nH]c1
",2.1378,0.925180622992,3.0717764946921364
"CCOC(=O)CNC(=O)c1sc2cc(C)ccc2c1Cl
",3.1560200000000003,0.870220071665,2.0725146765103184
"Cc1nsc(NC(=O)NC2Cc3ccccc3C2)n1
",2.13542,0.8845424523379999,2.415311600867176
"CS[C@H](C)C(=O)NNC(=S)Nc1cc(C)ccc1F
",2.20322,0.591878595767,2.7320968108239665
"CN(Cc1cnccn1)c1ncccc1S(N)(=O)=O
",0.1554,0.876722731163,2.5550300755999893
"Cc1ccc(C(=O)NCC(=O)NCCc2ccccc2[N+](=O)[O-])cc1C
",2.3003400000000003,0.588563081233,1.950669874079045
"CNC(=O)CCC[NH+](C)Cc1cc(C)n(-c2nccs2)c1C
",1.09154,0.8126572790459999,4.0535918757732015
"Cc1nnnn1-c1cc(NC(=O)[C@@H](C)c2cccs2)ccc1F
",2.91352,0.7908535470839999,2.8933614237748486
"CCOC(=O)N/N=C1\CCCc2oc(C(=O)NCc3ccccc3Cl)c(C)c21
",3.95792,0.713443871518,2.5756092973403657
"O=S(=O)(NCCSc1ccc(C(F)(F)F)cn1)c1ccccc1
",3.1710000000000003,0.624417120355,2.1804690998969107
"CC(C)CCCNC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1
",2.8128,0.593880789502,3.2555466869964214
"NC(=[NH2+])c1ccc(COC2CCOCC2)cc1
",-0.1534,0.580821745029,2.6988326728923617
"Oc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccccc1
",3.9207,0.5130902058169999,2.441178808565107
"O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccccc1
",3.9909,0.293318474491,1.9686589284843343
"Cc1cccc2nnc(N3CCC[C@@H](C(=O)NCc4cccs4)C3)n12
",2.63202,0.778885190722,2.9279022523014806
"Cl[C@@H](Cc1ccc2ccccc2n1)C1CCOCC1
",3.8113,0.770522877872,2.787753937520799
"COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC
",3.7782,0.7835396854209999,3.2928868464426344
"Cc1ocnc1CNC(=O)NC[C@H]1CCC[NH+]1C
",-0.54068,0.7018971078980001,4.870669289992895
"CCc1ccc(NC(=O)c2cc(OC)no2)cc1
",2.4979,0.898716394358,1.971317688435354
"C[C@H]1CCCC[C@H]1OCC(=O)/N=C1/NCCS1
",1.8007,0.842209090733,4.108349700620371
"COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)N2C[C@H](C)O[C@@H](C)C2)C1
",2.7461,0.887387120271,3.205239136257118
"Cc1cc2nnc(C(=O)/C=C/N(C)C)c(C)n2n1
",0.99914,0.604398206237,2.906934107310596
"CCCC(=O)N1CSC[C@H]1C(=O)NCCC[NH+]1C[C@@H](C)C[C@@H](C)C1
",0.7551,0.6733983549629999,4.7804406400741035
"CN(C)CC[NH+](Cc1ccsc1)Cc1cccs1
",1.9563,0.819579037376,4.163826780934942
"Cc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)cc1
",3.30044,0.388602610726,2.6016988908165093
"CN1CCN(C(=O)NCCNC(=O)c2cccnc2)[C@H](c2ccccc2)C1
",1.5097,0.7931350830600001,2.624426665893475
"FC(F)(F)c1cccnc1CN1CCc2ccccc2CC1
",3.7012,0.817433919986,2.1584815989449986
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@H](C)c1cccs1)C2
",1.90682,0.927592155908,4.422375184517447
"CCCN(CCC)S(=O)(=O)c1cc(Cl)ccc1C#N
",3.02238,0.802249384243,2.262442608682889
"Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccccn2)cc1
",4.07852,0.6069619088970001,3.0117975437525253
"N/C(C[C@H]1CC(c2ccc(F)cc2)=NO1)=N\O
",1.4552,0.364813523583,3.0715802296829926
"CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cc1
",1.6215,0.630449772069,2.3311914172477213
"C[NH+](C)CCN(CC[NH+](C)C)C(=O)NC1CCC(O)CC1
",-2.4095,0.448112535466,4.3858687216467445
"CC[NH2+]CC(C)(C)CO[C@H]1CCOC1
",0.4014,0.69116707881,4.429561171404396
"Cc1nnc2ccc(N3CCC[C@@H](c4ccccc4)CC3)nn12
",3.20682,0.7181579263400001,2.6397272330334647
"Cn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21
",4.05928,0.468869282289,2.639434244939782
"CC[NH2+][C@H]1CCN(CCCCOC)[C@H](C)[C@@H]1C
",1.0952,0.687383614352,4.499697928261925
"COc1ccc(/C=C/C(=O)N[C@@H](C)[C@H](C)N2CCOCC2)c(OC)c1
",1.9424,0.7677047227320001,3.1044033031511207
"CC[C@@H](CNC(=O)NC[C@@H](O)c1ccc(F)cc1)c1ccccc1
",3.3521,0.715305425143,2.724935763013624
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1n[nH]c2ccccc12
",2.3014,0.88292488334,3.674761299427936
"COC[C@H]1CCC[NH+](Cc2c[nH]nc2-c2cccc(Cl)c2)C1
",2.1714,0.889274749037,4.5174542291062885
"Cc1cc(=O)[nH]c(-n2nc(O)c3ccccc3c2=O)n1
",0.48302,0.6832160590180001,2.7401627734134166
"CC(C)c1nc(C[NH+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)no1
",1.675,0.849493352785,4.26854913816118
"CCOC[C@@H]1CC[NH+](CC(=O)Nc2cc(Cl)ccc2OC)C1
",1.2284,0.801229697571,4.032132439404056
"C1CCC(OCC[C@@H]2CCCC[NH2+]2)CC1
",1.8417,0.760860130254,4.077186958954044
"COCCS(=O)(=O)CC(=O)Nc1nc2ccc(N)cc2s1
",0.8782,0.772694249917,2.4043812862146634
"Cc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
",4.53254,0.581425427593,2.8757269667995584
"CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cnc2ccccc2n1
",0.9923,0.923240078736,2.6442060807115766
"CC[NH2+]Cc1ccc(CN2CCOCC2(C)C)nc1
",0.7757,0.868357860919,3.5547361230116965
"C[C@]12CCC(=O)N1[C@@H](C(=O)OCc1cc3c(Cl)cccc3[nH]1)CS2
",3.3185,0.8333917835920001,3.5218735458190533
"CC(=O)Nc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
",4.11,0.481969266827,2.0654650446626626
"CCc1ccsc1C(=O)N[C@@H](C)c1noc(-c2ccc(Cl)cc2)n1
",4.5049,0.6940893910729999,2.8469976396152603
"Cc1nc(-c2cccs2)ccc1C(=O)NCCCc1c(C)noc1C
",4.08596,0.65127010323,2.3627370433272383
"CCn1ncc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1C
",3.91852,0.640604204513,2.356841702048799
"CC(C)[C@H](CC[NH3+])CCC(=O)N[C@H]1CCCC1(C)C
",2.3657,0.73279010369,4.064391495308303
"COc1ccc([C@@]2(C#N)CCC3=c4ccccc4=[NH+][C@H]3C2)cc1OC
",0.58238,0.911074619529,4.157455665788483
"COc1ccc(C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1
",3.7474,0.731143686759,2.48830108728513
"O=S(=O)(c1cccc2nsnc12)N1CCN(CCOc2cccc(Cl)c2)CC1
",2.73,0.585716464917,2.3284571173122366
"CC(=O)N(C)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2
",5.8026,0.649393398804,3.543628676613231
"Cc1cc(C)c(C(=O)N[C@H]2CCC[NH2+][C@H]2C)c(C)c1
",1.45596,0.839867375916,3.937812692662985
"CC(C)Oc1cccc(C(=O)c2ccccc2F)c1
",3.8439,0.754132949359,1.7089464761805413
"C[C@@H](N[C@H](C)c1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1
",3.4612,0.856654799552,2.899600453885609
"O=C(NCCNc1ncccn1)c1nc(N2CCCCC2)ncc1Cl
",1.7522,0.762126248942,2.399906873689813
"CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Cc1c(C)noc1C
",3.97614,0.587092668519,2.4687441804615045
"C=C(C)Cn1c(CC(C)C)nc2ccccc21
",3.8109,0.705229045702,2.1668178093364645
"CC1CCC([NH+]2CCC(NC(=O)N[C@H](C)c3cnn(C)c3)CC2)CC1
",1.4063,0.778304899559,4.161507069826229
"CN(C)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1
",4.0821,0.744820320791,2.1262744998448793
"CN(C)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1
",5.1615,0.515736537244,2.768490562546866
"COc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1OC
",3.3265,0.536478891046,2.0117669115010823
"CC[NH+](C[C@@H](CS)C(C)C)C1CCCC1
",2.0358,0.646845620764,4.9365347810611615
"COC(=O)c1[nH]/c(=N/C(=O)Cn2ccc3c(Br)cccc32)sc1C
",3.01592,0.670101475173,3.116672528444668
"CCc1nc(C)c([C@H](C)NC[C@@H](C)c2c(C)noc2C)s1
",4.07306,0.84135279838,3.6086576654286247
"O=c1[nH]c(/C=C\c2ccc(F)cc2)nc([O-])c1[N+](=O)[O-]
",1.0612,0.673956786441,2.9303040471396886
"O=C(Nc1nnc(-c2ccncc2)s1)c1ccc([N+](=O)[O-])cc1
",2.7606,0.579150754918,2.0650586540927147
"CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1
",0.0207,0.641279147319,3.755659965254436
"CCC[NH2+]C[C@@H]1CCCO[C@H]1[C@H]1CC=CCC1
",2.1113,0.578240180263,4.801438262140811
"CCn1cnnc1CNS(=O)(=O)c1cccc(OC(F)(F)F)c1
",1.6751,0.86352925282,2.475190322424384
"Cc1c(C(=O)N2CCO[C@@H]3CCC[C@H]32)oc2ccc(F)cc12
",3.27382,0.798181286154,3.1590428966887067
"O=C1NC=N[C@@H]2C[NH+](Cc3ccccc3)CC[C@@H]12
",-0.3819,0.758584316442,4.915706328353128
"Cc1nn(C)c(C[C@@H](CO)c2cccc(F)c2)c1Cl
",2.83962,0.929733660602,2.861717694917248
"CC(C)n1nccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1
",3.5234,0.897906734209,2.592477460582298
"O=C([O-])c1ccccc1SCc1ccccc1F
",2.4815,0.793082339272,2.262409996127662
"COCCCCNS(=O)(=O)c1cc(Cl)ccc1C
",2.35332,0.785476657466,1.896136619084535
"CC(=O)c1cc(F)c(C)cc1N1CCC[C@H](C)C1
",3.57302,0.7284811761929999,2.6153925942425134
"O=C(NCC(F)(F)F)NNC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1
",2.3362,0.742884713116,3.103675094490905
"Cc1ccc(NC(=O)C(=O)N[C@@H](C)c2cnn(C)c2)c(C)c1
",1.85284,0.855009686726,2.586466428106116
"O=[N+]([O-])[C@@H]1CCS(=O)(=O)C1
",-0.5498,0.40119600925,3.7877002482457596
"Cc1ccccc1OCCCN(C)C(=O)N[C@@H]1C=C[C@H](CO)C1
",2.34232,0.5997338596289999,3.324049912644845
"CC[NH+]1CCN(C(=O)c2c(O)cc(F)cc2F)CC1
",0.031,0.819447843009,3.7262353340570624
"O=C(CCc1ccc(F)cc1)N[C@H]1C[NH+](CCO)C[C@@H]1C1CC1
",0.1601,0.687329449654,4.22328342960545
"Cc1cc2cc(NC(=O)c3ccc4ccccc4n3)ccc2[nH]1
",4.27682,0.5567118999499999,2.019040576647772
"Cc1cccc(Cc2cnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)c1
",4.20282,0.528267742523,2.042719275179893
"Cc1ccc(N)c(N(C)Cc2ccccc2F)c1
",3.35272,0.823170554036,1.9491738875303763
"CCOc1ccc(N(Cc2ccc(C(=O)[O-])cc2)S(C)(=O)=O)cc1
",1.415,0.762884270004,2.3184474893047025
"N#Cc1ccc2ncc(CN3CC[C@@](O)(C(F)(F)F)C3)n2c1
",1.70508,0.924129883618,3.598418861901827
"O=C(CCc1ccsc1)N1CCN(S(=O)(=O)c2cccnc2)CC1
",1.6088,0.814129341104,2.209511733755905
"Cc1cncc(NC(=O)Nc2cnc3ccccc3c2)c1
",3.5822199999999995,0.733964875146,2.028199484240492
"O=C(NCCc1c[nH]c2ccccc12)[C@@H]1NN2C(C(F)(F)F)=CC(c3cccs3)=N[C@H]2[C@@H]1Cl
",3.9595,0.4549209811330001,4.312669936827672
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2csc(-c3ccoc3)n2)C1
",1.1985,0.903079445728,4.221700742351702
"CN1C(=O)N(C)[C@@H](Cl)C(C(=O)Nc2cccc(Cl)c2)=C1[O-]
",1.4125,0.665270642465,3.3620887243185607
"C[C@H](c1ccccc1)N(C)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
",1.7036,0.842669014212,3.34366905516196
"CC(C)[NH+](CC[NH3+])Cc1ccc(Cl)c(Cl)c1
",1.0286,0.806060760089,4.5218422439421095
"CCn1nc(C)c(Cl)c1C[C@H]([NH3+])c1cncc(Br)c1
",2.54802,0.924619231684,3.661354381307781
"O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccc2)on1
",3.7954,0.566575548925,2.019519219544625
"C[C@H](NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccccc1Br
",3.507,0.8306673552330001,2.6472878275720984
"CC[C@H]1CC[C@@H](Nn2c(C)ccc2C)C1
",3.2271400000000003,0.790635044761,3.4723856253388328
"C[C@H](CCc1cccn1C)NC(=O)/C=C/c1ccc(C(N)=O)cc1
",2.2747,0.767717704735,2.7721452893755085
"CCOC(=O)c1nc(Br)c[nH]1
",1.3489,0.771750855791,3.1780787978356924
"CN(Cc1ccncc1)C(=O)c1ccc(C(=O)OC(C)(C)C)cc1
",3.3091,0.794653413059,1.9533684683256836
"CCCCc1oc2ccccc2c1/C=C/C(=O)NCC1(O)CCOCC1
",3.4463,0.729028866623,2.746209797155968
"O=C(CSc1nc2ccccc2o1)Nc1nc2cc([N+](=O)[O-])ccc2s1
",4.0765,0.30085937941,2.3153931817713542
"CCCCSc1nc(N)cc(N2CC[C@@H](C[NH3+])C2)n1
",1.0192,0.468713846212,3.5694750913669515
"CCOc1ccc(NC(=O)CCn2ccccc2=O)cc1Cl
",2.9292,0.882007632232,1.9247608261693883
"CC(C)Oc1ncnc(NC[C@H]2CCC[NH+](C)C2)c1N
",0.1826,0.735357356327,4.447477367860421
"CC(=O)c1cccc(Oc2ncnc3sccc23)c1
",3.6862,0.662388830574,2.177220691776265
"CCC[NH+](C)C[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)C1
",1.09878,0.8251058282699999,4.080602895312088
"CCCN1CC[NH+](Cc2cccnc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
",2.6396,0.643299356119,3.9636195237467824
"O=C(N[C@@H]1CCCN(c2ccccc2)C1)N1CC[C@]2(CCOC2)C1
",2.4774,0.905772156748,3.5749733218559943
"CC1=c2cc(C)ccc2=[NH+][C@H]1C(=O)N(C)C[C@@H]1NC(c2ccccn2)=NO1
",-1.5908799999999998,0.726780777781,4.682814732109202
"COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O2)cc1
",2.4268,0.7952720438009999,3.6878083615409674
"OC[C@H]1CC[NH+](Cc2ccccc2Cl)C1
",0.7371,0.794285478102,4.402451636072287
"Cc1cc(C)cc(C[C@@H](N)c2[nH]cc[nH+]2)c1
",1.6881400000000002,0.812086055978,4.066599238575384
"O=C(Cc1c(Cl)cccc1Cl)NCCc1ccc(OC(F)F)cc1
",4.4962,0.7415902618269999,1.9754704618545416
"Oc1c([C@@H](Nc2ccccc2C(F)(F)F)c2ccccn2)ccc2cccnc12
",5.5557,0.462760249931,2.861670680114356
"Cc1cc2c(SCC(=O)N3CCCCCCC3)ncnc2s1
",3.88452,0.6100740611300001,2.3301435494944496
"O=c1ccc(-c2ccc(F)cc2)nn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1
",4.1665,0.449028692189,2.3134834445028964
"CNC(=O)c1cccc(CCNC(=O)NNc2ccccn2)c1
",1.31,0.6115847926510001,2.1291642484983093
"C[C@@H](OC[C@H]1CCCO1)C(=O)Nc1ccc(-c2ccccc2)cc1
",3.8762,0.8483599336769999,2.5742468489864745
"C[C@@H](c1ccccc1F)N(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
",2.6109,0.807583359005,2.506185634524762
"C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NC(=O)NC1CCCCC1
",4.2877,0.539882541277,2.873366283038875
"O=S1(=O)C[C@@H](OS(=O)(=O)[O-])[C@H](c2ccccc2)C1
",0.044,0.591702573027,3.678567304583346
"CN(C(=O)NCc1ncn(C)n1)[C@H]1CCN(c2ccccc2Cl)C1=O
",1.4154,0.900313531629,3.2817510103927043
"CCc1ccccc1NC(=O)Cn1cnc2nc3c(cc2c1=O)CCCC3
",2.8714,0.76821895668,2.3661011097670155
"CC[NH2+][C@]1(C(=O)[O-])CC[C@H](N(C)CC[NH+]2CCCC2)C1
",-2.7786,0.557783811054,6.0670471480802
"CCCC[NH+](C)Cc1c(C)[nH]c2c(C)cccc2c1=O
",1.95974,0.8631179795139999,3.824235649527578
"CCc1cnc(CN(C)C(=O)Nc2cccc(N3CCOC3=O)c2)s1
",3.326,0.8714476169059999,2.59929760670752
"COc1cc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1Cl
",3.1537,0.566108899204,2.9423988169620734
"COc1ccc(CCNC(=O)N[C@H](C)c2ccc(F)c(Cl)c2)cc1OC
",4.0992,0.7313701265420001,2.3945287142291733
"C[C@@H]1CC[NH+](CCCOC(=O)NC(N)=O)C[C@@H]1n1ccnc1
",-0.4561,0.665086704649,4.8776813600676565
"Cc1cc(NC(=O)C[NH+](CC(=O)N2CCCC2)C[C@@H]2CCCO2)n(C)n1
",-0.64668,0.7028872982009999,4.116080540697122
"Cc1cc(NC(=O)[C@H](C)N2CCCC3(C2)OCCO3)no1
",1.1489200000000002,0.912569875611,3.6083143776555016
"COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccccn3)c(C)c21
",3.71432,0.597290706347,2.515418828926512
"CCc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1
",5.42102,0.474628937057,2.2140123153857765
"COC[C@H](C)NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
",3.372,0.683204417683,2.551348113676461
"COc1cc(OC)c(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1Cl
",3.8869,0.761078309214,2.704853526684504
"Cc1ccccc1OCCNC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",0.8348200000000001,0.821002033501,4.79415786190691
"COCc1ccccc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
",1.816,0.646322049091,1.9616222414182616
"O=C1CCc2cc(NC(=O)c3ccco3)ccc2N1
",2.4166,0.866383421972,2.0655577547133284
"COc1cc(C(=O)[O-])cc(OC)c1OCc1csc(C)n1
",1.41122,0.8107630862019999,2.5606303578327
"CCCCOc1ccc(C(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
",3.0424,0.6459523968399999,1.9997513364633936
"Cc1cccc(OCCNC(=O)c2n[nH]c(C3CC3)n2)c1
",1.79932,0.7991240282080001,2.358558235816785
"O=C([O-])c1cccnc1C(=O)Nc1ccc([N+](=O)[O-])cc1
",0.6056,0.6598750265860001,2.338848394967977
"C[C@H](c1cccc(Cl)c1)N(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1
",3.787,0.66029099482,2.6116425957542346
"CN(CC(=O)Nc1ccccc1)C(=O)C[C@@H]1OC(=O)c2ccccc21
",2.3853,0.849942764939,2.5582063114296965
"CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NCc2ccccc2CC)c1
",2.56202,0.684456065819,1.9919715002995595
"CN(CC(=O)NC1CCCCCC1)C(=O)c1ccco1
",2.1906,0.861298404696,2.0670712609784823
"O=C1C[C@@H](CNC(=O)Nc2cccc(-c3ncon3)c2)c2ccccc2N1
",2.9841,0.653521876391,3.0408905712189185
"Cc1ccsc1CN(C)C(=O)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1
",3.59282,0.782417489229,2.8316292937866017
"Cc1cc(S(=O)(=O)NCCCCN2CC[NH+](C)CC2)c(F)cc1F
",0.16202,0.697322685817,3.3623530837102984
"Cc1cc(-c2nc([C@H]3CCCC[NH2+]3)no2)sc1Br
",2.65742,0.918115800022,4.466588911112458
"COC(=O)Cc1c(C)nc(N2CCCC2)nc1C
",1.40914,0.7659466970280001,2.210611425991916
"S=C(c1ccc2c(c1)OCO2)N1CCCC1
",2.1866,0.6976184186669999,2.129094138196121
"Cc1ccc(/C=C/C(=O)N2CCOCC2)o1
",1.46002,0.7170475274979999,2.231106669328266
"CC[C@@](C)(C(=O)Cc1ccc(Cl)c(Cl)c1)[NH+]1CCCCC1
",3.3425,0.862811415957,4.030348017611475
"COc1cc(N)ccc1S[C@H]1CCN(C)C1=O
",1.6002,0.8375158337999999,3.038810569290193
"CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(C)c(C)c1
",3.0819400000000003,0.876744282561,1.779873906171419
"Cc1cc([C@H](Cl)[C@@H]2COc3ccccc32)ccc1F
",4.59022,0.696924657877,3.079134783392768
"Cc1sc(-c2ccco2)nc1C(=O)NCC[C@H](O)C(F)(F)F
",2.75462,0.8767492690500001,3.140967966567654
"COc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
",2.3925,0.618832073461,3.212402241121824
"Cc1cc(N)cc(C)c1S(=O)(=O)N[C@H](C)CS(C)(=O)=O
",0.59704,0.787146504435,2.9010577803379447
"O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)[C@@H]1SCCc2ccccc21
",1.733,0.891196139921,4.780667181780876
"O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1nc(-c2cccnc2)cs1
",3.7348,0.688099080301,2.8228504543737394
"COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1c[nH]c3ccccc13)CC2
",2.9617,0.6496651290209999,2.5336714988015387
"Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1
",4.39812,0.76148507795,2.4194956257773192
"O=C(N[C@H]1CCc2c(O)cccc21)N1CCCCC[C@@H]1c1ccncc1
",4.1014,0.8237772132960001,3.1027356397232744
"CN1[C@@H](SCc2cc(=O)c3cccc(Cl)c3[nH]2)NN[C@@H]1c1ccccc1
",3.4367,0.627513318171,3.7829616883062713
"CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cncc(C)c1
",4.44992,0.838338189207,2.0925705662277814
"Cc1n[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccc(Br)cc1)C2=O
",4.13862,0.496401770698,2.932996417074275
"C[C@@]1(CO)CCC[C@H]1NC(=O)c1nc2ccccc2c(=O)[nH]1
",1.204,0.803361489732,3.465460727245248
"CC1(C)CO[C@H](c2ccccc2)CN1Cc1cnn(C(C)(C)C)c1
",3.9902,0.823786678804,3.2189896062526615
"CCN1CC[C@]2(CCC1=O)C[C@H](NC(=O)Cc1c[nH]c3ccccc13)c1ccccc1O2
",4.1216,0.6277829400330001,3.7549706697261427
"CCCOc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1
",4.42664,0.5717086363880001,2.37995464180422
"C=C(C)CC[C@@H](C)[NH+]1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1
",3.4836,0.7132155239810001,3.7358217694281763
"CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(OC)c(OC)c2)C1=O
",2.7438,0.5848417272959999,2.58865913629208
"O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O
",1.6357,0.494585345245,2.484644585192717
"CC[C@@H](NC(=O)c1sc(-c2nc[nH]n2)nc1C)c1cc(F)ccc1F
",3.39592,0.713317448114,3.4017437576454514
"CC(C)(C)CC(=O)Nc1ccccc1Oc1ccccc1
",4.8536,0.832458887831,1.7165341028311258
"CCOc1ccc(N)cc1CSc1ccccc1
",3.9598,0.629401877103,1.83131276327002
"C[C@H]1CCCN1C(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O
",4.8737,0.645534048339,2.8670535001974056
"CCn1ncc(Br)c1CN(C)S(=O)(=O)c1ccc(CC(C)C)cc1
",3.6847,0.675659270088,2.377599904581734
"COc1ccc([C@H](C)[NH2+][C@H](C)c2cccc(C)c2C)cc1NC(C)=O
",3.65604,0.819984337131,3.5480824757432328
"CC[C@@H](C)CN(CC)S(=O)(=O)c1cc(C(=O)[O-])n(C)c1
",0.4453,0.7470306800040001,3.4126996355415646
"COC[C@H](C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1
",0.4918,0.8811434946160001,2.938721165571513
"CC(C)CNC(=O)[C@H](C)N1CCN(C(=O)c2cccc(O)c2)CC1
",1.3107,0.861704139269,2.436949161622664
"NC(=O)COc1ccc(/C=N/NC(=O)c2ccccn2)cc1
",0.7096,0.615117443004,2.0182794011428005
"O=C(Cc1ccccc1)N[C@H]1CCCC[C@@H]1Br
",3.0514,0.8436492817300001,2.6778809408087554
"O=C(NC[C@@](O)(c1cccs1)C(F)(F)F)C(=O)NC1CCCCC1
",2.0631,0.719106728761,3.199488322461825
"Cc1ccc2c(cnn2CCC(=O)NCc2cccnc2)c1
",2.4462200000000003,0.7857325450679999,2.0938264821867563
"CCCc1noc(CNc2cc(Cl)ccc2Cl)n1
",3.941,0.873384667554,2.1750461952226843
"C[C@H]1CCN(C(=O)c2cc(C#N)cs2)c2cc(Cl)ccc2S1
",4.80428,0.710156448318,3.2147949144584733
"O=C(Cc1ccc(Br)cc1)N[C@H](c1ccccc1)C1CC1
",4.2591,0.8278180041500001,2.259461306736144
"CN(Cc1ccc([N+](=O)[O-])cc1F)C1CCS(=O)(=O)CC1
",1.7429,0.6289080525680001,2.4371245920920876
"O=C(NC1CCCCC1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
",5.3208,0.6659718744950001,3.858271054118709
"O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)Nc1ccccn1
",4.0052,0.724399575915,2.0403182007523717
"COc1ccc2c(c1)[C@H]([NH2+]C[C@H]1COCCO1)CC2
",0.6613,0.8843327229350001,4.078188537971522
"CCOCc1ccc(C(=O)N2CCc3nc([C@H]4CC[NH2+]C4)ncc3C2)cc1
",1.2623,0.873783522986,3.6423131612870776
"CCN(CC)C(=O)C1CC[NH+](Cc2nc(-c3ccc(F)cc3F)oc2C)CC1
",2.59152,0.820114131804,3.498703994366805
"CO[C@H]1CCC[C@@]([NH2+]C(C)C)(C(N)=O)C1
",-0.2287,0.702758664064,4.599551394569604
"C[NH2+]C[C@@H](OC(C)C)c1ccc(Cl)cc1Cl
",2.6527,0.8647277447399999,3.772044032850875
"Cc1ccc(C(=O)NNC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
",4.45582,0.30596248070300003,2.6656226248808377
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",1.96614,0.751894236248,2.958777353810392
"C[C@@]1(NC(=O)COC(=O)c2cc(Br)c[nH]2)CCS(=O)(=O)C1
",0.6274,0.760659380054,3.2621564079507195
"Cc1cscc1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
",4.20152,0.640299213965,2.5748306649665835
"COC(=O)C1=C(C)C(C(=O)N2CCN(Cc3cccs3)CC2)=N[C@H]1C
",1.7249,0.772357254545,3.188362658744353
"CN1C(=O)C(=Cc2ccsc2)C(=O)N(C)C1=S
",1.3468,0.442278337232,2.752878621974336
"O=C(CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21)N1CCCC1
",2.8332,0.861194556398,2.2103644581291952
"CC(C)NC(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
",2.9402,0.617836225647,2.2440488213777385
"O=C(CC[NH+]1CCC[C@H](c2ncc[nH]2)C1)Nc1ccc(F)c(F)c1
",1.479,0.782640234209,4.217141163367745
"COc1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)cc1S(=O)(=O)NC1CC1
",2.3909,0.726295756209,2.9893397109789017
"Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c(C)c1
",3.83644,0.417522887625,2.7314754642028682
"O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)Cc2ccc(CO)cc2)C1
",3.1619,0.808432033654,2.471181695479274
"C[C@H]1CC(=O)c2cc(C(=O)NCCc3cccs3)c(=O)[nH]c2C1
",2.1739,0.904489889845,2.9638149148991086
"CC(C)[S@](=O)Cc1ccc(C(=O)[O-])cn1
",0.1022,0.749425791344,3.723607343569429
"C[C@@]1(c2ccccc2)CN(Cc2ccccc2N2CCOCC2)CCO1
",3.2708,0.829109609355,2.8042466462971056
"OCc1ncoc1-c1ccc2c(c1)CCC2
",2.3226,0.83694475951,2.5808204884416206
"COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1OC(F)F
",2.4311,0.862962749514,2.8347599654812825
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",3.45402,0.693498476638,2.8645331532498477
"CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
",2.9367,0.478478895019,2.205188811435372
"CC[NH2+][C@H](C[C@H](C)CC)[C@@H]1CSCCS1
",2.2231,0.7780407944419999,5.214407392510767
"C[C@@H]1C[C@@H]1[NH2+]Cc1cncn1C1CC1
",0.6898,0.761218666767,4.609566820037707
"CCc1nnc(NC(=O)c2nn(C)c3c2CS(=O)(=O)CC3)s1
",0.5572,0.890787959136,2.936744542558761
"Cc1ccc(C)n1N[C@@H](C)c1ccccc1OC(F)F
",4.01104,0.863382998444,3.050771873303804
"Fc1cc([C@H]2OCC[C@@H]2Nc2ncnc3[nH]cnc23)ccc1Cl
",3.0875,0.7605458220389999,3.6248250005190847
"CN(C(=O)NCCSCC(C)(C)O)C1CCCCCCC1
",3.2448,0.727850765421,2.5761046283897304
"CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
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"CNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C(C)C
",1.1956,0.8496011534379999,2.1220135529054147
"CCC(C)(C)NC(=O)c1ccc(Cn2cccn2)o1
",2.4428,0.898629041642,2.441541251216826
"CCCCOc1c(CC)c(C)nc2cc(C3CCOCC3)nn12
",3.67302,0.7421004579620001,2.844378933812996
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2ccncc2)cc1
",5.13102,0.372418771498,2.132750955815114
"C[C@H]1CSCCN1C(=O)c1cc(C(F)(F)F)ccc1N
",2.8651,0.805449152102,2.9175393791313087
"O=C1/C(=C\c2ccccc2)N(CCO)S(=O)(=O)c2ccccc21
",1.907,0.8782909554620001,2.502905216760816
"CCc1cccc(C(=O)NCCOCC(C)C)c1O
",2.357,0.744701105953,2.096782671335168
"O=C(NC[C@@H]1COc2ccccc2O1)c1cccc(Nc2ncccn2)c1
",2.79,0.721521481782,2.6181467250650723
"CC[C@@H](CCO)CN1C(=O)C(C)=C(C)C1=O
",1.1002,0.722110488927,3.1229108869270323
"C[C@H](Nc1ccc(F)cc1I)C(=O)NC(C)(C)C
",3.1454,0.798545286227,2.725908349611764
"O=CNc1ccc2c(c1)Cc1cc(Br)ccc1-2
",3.5886,0.6995123818440001,2.301569564572109
"N#CC1=C(N)Oc2c(sc3ccccc23)[C@H]1c1cccc(Br)c1
",4.88198,0.623348520075,3.0272295571799064
"O=C(Nc1ccccc1OC1CCCC1)N1CCSCC1
",3.5887,0.904612879561,2.207872404551276
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",4.71266,0.629250925374,2.168234884914945
"CN(C(=O)Cc1c[nH]c2ccccc12)C1CCN(c2cccc(F)c2)CC1
",3.9769,0.733269238073,2.2079673819563634
"Cc1cnc2nc(C(C)(C)[NH3+])[nH]c2c1
",0.74332,0.709586882474,3.3983235006718955
"Cc1cccc(O[C@H](C)CNC(=O)NC[C@](C)(O)C(C)C)c1
",2.4685200000000003,0.723975522314,3.19557416880642
"CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1
",4.3037,0.72896890501,2.8881795542383024
"CCCS(=O)(=O)[N-]c1ccc(NC(=O)N2CC[C@H](C[NH+]3CCCC3)C2)cc1
",1.9641,0.745450667574,4.642095766024113
"CNC(=O)c1ccc(/C=C/C(=O)OCCn2c(=O)oc3ccccc32)cc1
",2.2107,0.535012074395,2.2269649228769826
"CCn1cc(C(=O)Nc2ccsc2[C@H](C)CC(C)C)c(C(F)(F)F)n1
",5.3852,0.7145200851369999,3.2832098754082866
"Cc1cc(C)c2nc(NC(=O)[C@@H]3CCCO3)sc2c1
",3.03064,0.906812856596,2.692657142649004
"Cc1cccc(NC(=O)c2cc(C(C)C)n([C@@H]3CCS(=O)(=O)C3)n2)c1
",2.92682,0.8997469921629999,2.9149917652899813
"O=c1cn[nH]c(N/N=C/c2ccc(Br)cc2)n1
",1.3734,0.668460955792,2.5077303181042936
"OCCC[C@H]1CCC[NH+]1Cc1cnc(C2CCC2)s1
",1.7304,0.8395756037000001,4.771344666842651
"CC(C)Oc1ccc([C@@H](O)CNCc2ccc(Cl)nc2)cc1
",3.3454,0.753999918675,2.5355093065180263
"CN(C)C(=O)c1ccc(N(C)c2ccc(C#N)cc2)nc1
",2.42298,0.865971880695,2.2638762464268645
"CN(C[C@H](O)C1CC1)C(=O)CC(C)(C)c1ccccc1
",2.5836,0.864467969264,2.892572712464643
"Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccc(F)c1
",4.32632,0.639423555185,1.8537383138934305
"CCc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
",3.5031,0.7740224785269999,2.0592700177820777
"Cc1cccc(-c2ccc(Cl)c(C(=O)[O-])c2)c1
",2.67892,0.8128695553049999,2.178587040105695
"CN1CCN(c2ccc(S(N)(=O)=O)c(N)c2)C(C)(C)C1=O
",-0.0268,0.767260357376,2.8791608232293715
"COc1ccc([N+](=O)[O-])cc1NC(=O)N[C@@H](C)C[NH+]1CCCCC1
",1.1822,0.542852375598,3.7869195718094906
"COC(=O)c1ccc(Cn2nc(C)ccc2=O)c(F)c1
",1.52572,0.8050348670309999,2.033549082104725
"Cc1cccc(C)c1NC(=O)[C@@H](C)[NH+]1CCCC[C@@H]1CN1CCOCC1
",1.40004,0.8431807806020001,4.171316712383459
"O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCc2ccccc21)c1cccs1
",4.0686,0.687662150271,2.509504987064199
"Cc1ccc(/C=C/C(=O)NC(=S)Nc2nccs2)o1
",2.57092,0.670762079797,2.5279874050629783
"C=CCS(=O)(=O)N[C@@]1(CO)CCC[C@@H](C)C1
",1.033,0.723022294634,3.8036333611319066
"C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1CC(=O)[O-]
",-0.1325,0.8305101153389999,4.90736907914285
"C#CC[NH+](CC(=O)[O-])[C@H](C)c1cc(C)ccc1C
",-0.36756,0.745877261384,4.716615047911447
"COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
",3.7171,0.533743260421,2.4260470499403137
"O=C(N1CCCc2ccccc21)C1(c2ccc(F)cc2)CC1
",3.8367,0.7983366954790001,2.1305167637801645
"Cc1occc1C(=O)N1CCC(C(=O)[O-])(n2cccn2)CC1
",0.16592,0.826116719955,3.1259146723232334
"CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C(=O)Cc3cnc4ncnn4c3)C2)c1
",2.5755,0.5822725335760001,3.0933409677004833
"CC(C)c1nc(C(=O)N2CCCC[C@H]2C(N)=O)n[nH]1
",0.4081,0.842925437063,3.117091363556301
"CC(C)(C)c1ccc(CN2CC[NH+](CC(=O)Nc3cccc4nsnc34)CC2)cc1
",2.3280000000000003,0.660833854333,3.3272768949922167
"CS(=O)(=O)c1ccc2c(c1)CCCN2Cc1cc(Cl)cc2cccnc12
",4.2445,0.647758590885,2.3444207576549285
"C#CCOC(=O)Nc1ccc(OC)cc1
",1.8769,0.7710403990979999,1.922285866056665
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1ccccc1F
",3.1252,0.885358905136,3.8556921551618375
"COc1ccc(-n2cc(Cl)nc(NCCc3c[nH]c4ccccc34)c2=O)cc1
",4.0304,0.498953450954,2.387200707055825
"O=C([O-])c1[nH]ncc1CN1CCC([NH+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1
",-1.3451,0.686437160783,4.553495093932622
"COc1ccc(N2C[C@H](C(=O)N3CCCSC[C@@H]3CN3CCOCC3)CC2=O)cc1
",1.7144,0.710217410916,3.2576085021378294
"O=C(NC(c1cccs1)c1cccs1)c1cc(F)ccc1F
",4.6072,0.708432366318,2.218020060483461
"Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1
",3.85972,0.588554626828,2.3983555230833336
"CCCCCCNC(=O)[C@H]1CCO[C@H]1C
",2.1079,0.688931314647,3.0501438670970757
"C[C@@H](CCCO)NC(=O)[C@H]1CC[NH2+][C@H]1C
",-0.7646,0.589593333322,4.591386915426876
"CN(CC(C)(C)O)C(=O)c1cc([N+](=O)[O-])c[n-]1
",0.3949,0.619394062506,4.004285113309088
"N#Cc1ccccc1CS(=O)(=O)/N=C(\[O-])CC1CCCCC1
",2.11728,0.6157868746399999,2.996053382000653
"Cc1c[nH]c(C(=O)N2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
",-1.27028,0.7516252623469999,3.940910077553189
"Cc1ccc([N+](=O)[O-])c(N[C@H]2COC[C@@]2(C)C(=O)[O-])c1
",0.47012,0.647291097928,3.7427195839776353
"COc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N(CC(=O)NC(C)(C)C)CC1)O2
",1.4834,0.804772712631,3.6215162556676366
"C[C@H](C(=O)Nc1ncc([N+](=O)[O-])s1)N1C(=O)c2ccccc2S1(=O)=O
",1.223,0.6266119851340001,3.1670667505349157
"COc1nccc(Oc2ccccc2CN2CC[NH+](C)CC2)c1C#N
",1.08448,0.8950780650229999,3.3639993130997192
"C[C@H](O)C[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1
",2.1418,0.908896964341,2.919143851376905
"C=CC/[NH+]=C(\N)SCC(=O)N1CCC[C@@H]1c1cccs1
",0.7261,0.486897224057,3.983350040399865
"CCCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N[C@@H](C)C(C)C)cc1
",4.4374,0.715506209549,2.973610938771545
"O=C([O-])CC1(NC(=O)CCNC(=O)C2CCCC2)CCC1
",-0.1382,0.7043536248919999,2.7205319493446356
"COc1cc(F)cc(CNC(=O)N2CCC[C@@H](N3CCCC3=O)C2)c1
",2.1307,0.909164995544,2.7338398975618734
"CC[NH+]1CCCC[C@H]1CNC(=O)CSc1nc(C)n[nH]1
",-0.22128,0.6559505526439999,4.788314455772509
"Cc1ccc([C@@H]2c3cccn3CCN2C(=S)Nc2ccccc2)cc1
",4.59852,0.654130933168,2.6090253292245578
"C[C@H]1C[C@@H](OC(=O)C(C)(C(F)(F)F)C(F)(F)F)CC[C@H]1C
",4.4852,0.529493678028,3.843413187524877
"O=C(/C=C/c1cccc(F)c1)OCCCc1cccnc1
",3.4099,0.454300024917,2.035372245905057
"O=C([O-])c1ccc(Cl)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c1
",-0.0257,0.80629237074,3.80543970987552
"CC(C)C[C@@H](CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)N1CCOCC1
",2.9768,0.7493773187989999,2.9688141340689977
"Cc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
",3.54722,0.645276160949,1.6198927184683605
"O=C(OCCOCC(F)(F)F)[C@H]1C[C@@]12CCOc1ccccc12
",2.8489,0.610658008451,3.856032983564205
"CCCCc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1
",4.16788,0.617063378124,2.1096794011428006
"COCCN1CC[NH+](CC(=O)Nc2cc(Cl)ccc2F)CC1=O
",-0.2089,0.775324284544,3.800458709277807
"C[NH2+]Cc1cc(-c2ccccc2)nn1C
",0.7803,0.796845058557,2.9998583424175127
"C[C@@H](CC(=O)Nc1ccc(F)cc1Cl)c1ccccc1
",4.6114,0.8366421886640001,2.154736998178928
"O=C(Nc1ccc(C(=O)N2CCC[C@H](C(=O)[O-])C2)cc1)c1ccccc1
",1.541,0.913166748233,2.5063537662042243
"O[C@]1(C(F)(F)F)CC[NH+](Cc2c[nH]nc2-c2cccc(Cl)c2)C1
",1.8121,0.799252136587,4.7004206448933665
"CC(C)n1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)n1
",3.4703,0.921490153706,2.4770260518016936
"Nc1cc(-c2ccccc2F)ncn1
",1.8649,0.7493031218199999,2.0325082779998294
"C[C@@H](SCc1coc(-c2cccc(Cl)c2)n1)C(=O)NC1CCCC1
",4.6755,0.772532335964,2.7895686508291107
"Cc1cc(S(=O)(=O)N2CCC(C)(C)C2)sc1CO
",1.96942,0.930309248259,2.7947135029149908
"C1CCO[C@H]([C@H]2C[NH2+]CCCCO2)C[NH2+]C1
",-1.5288,0.608355988292,5.654037520344788
"CCOc1ccccc1CCC(=O)N1CCc2cc(F)ccc2C1
",3.7419,0.8129157614579999,1.9962147437893485
"COc1ccc(F)cc1NC(=O)NCc1ccc[nH+]c1N1CCOCC1
",1.8067,0.857493914613,3.002950720232892
"O=C(CC1CCCCC1)NCc1nc2ccccc2[nH]1
",3.1495,0.8847994449590001,2.022617490306692
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)N[C@@H](C)C3CCC3)C2)c1
",2.5949,0.827764716567,3.2640534130412298
"COC(=O)C1=C(C)NC(=O)C[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1C
",1.42482,0.486531740642,2.831298279541464
"CCc1cccc(N[C@H](C)[C@H](C)C(=O)OC)c1
",2.8585,0.7915545354189999,2.8719247739942015
"Cc1ccc(-c2nnc([C@@H](C)[NH+]3CCC(C)(C)C3)o2)cc1
",2.42082,0.942113557232,4.1596845233165
"CC(=O)Nc1c[n+](C2CC2)no1
",0.2554,0.6594871113,3.686205897072173
"CN1C(=O)N[C@](C)([C@H]2CCC[NH+](Cc3cccc(C#N)c3)C2)C1=O
",0.29348,0.802051818685,4.658068107711628
"CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCC[C@H]1CO
",-0.91952,0.622667330463,5.11609560629217
"CN(C)c1ccc(Cl)cc1NC(=O)C(=O)N[C@H]1CCCC[C@H]1CO
",2.0118,0.7267717652529999,3.071281814021438
"COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cn[nH]c1
",1.5506,0.8136805499449999,3.25607550491085
"CCCCNc1ccccc1C(=O)NCc1ccco1
",3.4216,0.7437431971870001,1.8330661932694223
"O=C(NC(=O)c1c(F)cccc1F)Nc1ncc(Cl)cc1Cl
",3.6285,0.8498519711329999,2.2126687418021405
"CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n(-c2ccc(F)cc2)n1
",5.2465,0.395213616753,2.11913220742758
"Cc1cccc(CCNC(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)c1
",2.57174,0.695019185093,2.744525336453684
"O=C1NC[C@@H]2CN([C@@H]3CCC[C@H](C4CC4)C3)CCN2C1=O
",0.5978,0.7723064706039999,3.7282336084247327
"C[C@@H](CNC(=O)[C@H]1SCCc2sccc21)Cn1cccn1
",2.7275,0.916373383273,3.767546442225599
"CC[NH2+][C@H](Cc1cnn(C)c1)[C@]1(N(C)C)CCC[C@H](C)C1
",1.425,0.8701994230399999,4.683916075268233
"O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1
",5.0744,0.429830776203,2.5927531507842776
"CSCCN(C)Cc1sc(N(C)C)nc1-c1ccccc1
",3.6709,0.753520075014,2.532572433991492
"C[C@@H](NC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)C(=O)Nc1ccccc1
",3.2169,0.751625557265,3.6771564763712457
"C[NH+](CCOc1ccccc1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O
",1.25728,0.874036069772,3.730009511942329
"CS[C@@H](C)C(=O)N1CCC[C@H]1CN1CCOCC1
",1.0611,0.7763925017300001,3.1256629551512667
"C[C@H](OC(=O)c1ccc(Cn2cncn2)cc1)C(=O)N1c2ccccc2C[C@@H]1C
",2.8495,0.621747949781,2.996281561513048
"CCN(Cc1ccccn1)C(=O)[C@H]([NH3+])CCOC
",0.0771,0.767052585484,3.3428114199881964
"O=C(Cc1ccccc1)Nc1nnc(-c2ccc(F)cc2Cl)s1
",4.1788,0.7398099066230001,1.9610971156311765
"CC(=O)Nc1cccc(C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)c1
",3.5843,0.878562937586,2.634818196668516
"CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)CC1
",4.1329,0.625945961228,2.635805946261064
"Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)N(C)Cc2ccccc2)cc1
",4.49432,0.440250644177,2.525321203060523
"CC1CCN(C(=O)CS(=O)(=O)C[C@H](C)CO)CC1
",0.2881,0.80186768159,3.0018906122958886
"C[C@@H](CN1CCOCC1)NC(=O)c1cc(F)ccc1Br
",2.0387,0.912464486435,2.5084518333437646
"O=C(COc1cccc(F)c1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
",3.7379,0.702675756889,2.1406895450902117
"NC(=O)CCCNC(=O)[C@@H](c1ccccc1)N1CCCCC1=O
",1.1219,0.74771280257,2.6161784651949684
"COC(=O)C1=Nc2nnnn2[C@H](c2ccc(C(C)(C)C)cc2)[C@H]1C(=O)c1ccc(C)cc1
",3.62662,0.450095451864,3.4205384494494364
"O=C1NC[C@H](c2ccccc2)Cc2[nH]c(Cc3nc(-c4cccnc4)no3)nc21
",2.5152,0.5569235824109999,3.259482124819833
"COc1cccc([C@@H]2C[NH+]=C(N)N2C[C@H]2CCCO2)c1
",-0.3738,0.8161656405750001,3.8591579570987684
"N#Cc1ccc2ncc(Br)n2c1
",1.96848,0.6868470942820001,2.8595745930820464
"Cc1ccc([N-]S(=O)(=O)c2cn(C(C)C)c[nH+]2)c(O)c1
",2.29122,0.939934499717,4.454802974878616
"COC(=O)c1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1
",3.44552,0.861235562577,1.743287609512295
"Nc1c(C(=O)N2CCO[C@@H]3CCCC[C@H]32)cc(F)cc1[N+](=O)[O-]
",2.0997,0.512390474645,3.3067987698933665
"Cc1ccc(N)c(C[NH+]2C[C@H](C)[C@@H](C)C2)c1
",1.24792,0.7290587945579999,4.537194688176956
"COc1cc2c(cc1OC)CN(C(=O)N[C@@H]1CCN(c3ccccc3)C1)CC2
",3.0504,0.874367000038,2.596560188231594
"N#CC(C#N)=c1s/c(=C\c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccccc1
",1.89296,0.503362015197,2.6204305242147576
"CCOC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O
",3.75966,0.6245234308500001,2.8124955484289007
"N#Cc1cnn(C(=O)[C@@H]2COc3ccccc3C2)c1N
",1.22848,0.849040022178,3.0915046962703108
"CC[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccc(=O)oc2c1
",3.3093,0.651572613374,2.5314624065368645
"Cc1cccc(C)c1C[NH2+]CCCN1CCC[C@H]1C(=O)N(C)C
",1.30954,0.7788793176119999,3.6506260169701155
"CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc2c(c1Br)OCO2
",3.62868,0.7307577589509999,3.5115364065368664
"Cc1ccc(NC(=O)CSc2nc3ccccc3o2)c(OC[C@H]2CCCO2)c1
",4.42482,0.5684177479110001,2.6975374448503158
"CCc1nn(C)c(OC)c1C[NH+](C)C[C@@H]1CCCCO1
",0.5749,0.845267320886,4.356404290937344
"CN1CCCc2cc(NC(=O)N3CC[NH+](C[C@H]4CCOC4)CC3)ccc21
",0.8379,0.854181453582,3.913715151476136
"COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2=CCC2)cc1
",3.6363,0.688101750677,2.7876488080105566
"Cc1ccccc1NC(=O)CNC(=O)OC(C)(C)C
",2.4582200000000003,0.880369524453,1.6762724729362835
"O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(Cl)c(F)c1
",3.2415,0.6877036661220001,1.9903429510021216
"Cc1cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)c2=O)ccc1F
",3.00582,0.425197050897,2.4285080627893283
"CC[NH+]1CCC[C@H]1CNC(=O)c1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C
",2.13752,0.508765754253,4.140934596325395
"CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CC[NH2+]CC2)C([O-])=NC1=S
",-1.1227,0.325672608925,4.047385258694431
"CSc1cccc(N[C@H](C)c2ccc(Cl)s2)c1
",5.2965,0.737902599964,2.648161960452222
"CC[NH2+][C@@H](Cc1ccccn1)[C@](C)(CC)[NH+](C)C
",-0.1108,0.718123434746,4.962131197832955
"COc1cccc(CCC[NH2+][C@@H](C)C(C)C)c1
",2.2357,0.7236629825859999,3.4142269359023043
"CCC1(CNC(=O)NCc2cc[nH+]c(N3CCO[C@@H](C)C3)c2)CCC1
",2.1053,0.831374074805,3.9790927686344633
"O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccccc1C(=O)c1ccccc1
",3.9744,0.616883507348,1.9389987011732048
"CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
",2.346,0.586651968833,2.289665507315924
"C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cn2cc(Br)cn2)cc1
",4.2853,0.635646330939,2.607390845557539
"O=C(Nc1ccc(-n2cncn2)cc1)C(=O)N1CCN(CC2CCCCC2)CC1
",1.9303,0.803391888289,2.3382625685800487
"Cc1ccc2c(C[NH+](C)CC(=O)Nc3ccc(F)c(F)c3F)cc(=O)oc2c1
",2.17212,0.5193933978540001,3.59238294325435
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
",3.60306,0.552830100983,2.482645590400709
"COCCCn1cc(-c2c(C(=O)Nc3ccc(F)cc3Cl)oc3ccccc23)cc(C#N)c1=O
",5.21448,0.35300424870200003,2.664528207807633
"Cc1c(C(=O)N[C@@H](C)c2ccccc2)ccc2cncn12
",3.1337200000000003,0.7896211380850001,2.800608229813067
"COc1ccc(OC)c(/C=C/C(=O)NC2=NCCS2)c1
",1.936,0.866545113028,2.4328016253509515
"CN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)C([O-])=NC1=S
",-1.2856,0.533613434642,3.3615533571867564
"O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1Cl
",3.95519,0.7173673516210001,1.9819613127398623
"O=C(C[NH+]1CCCCC1)Nc1cc(Cl)cc(Cl)c1
",2.0007,0.880581191833,3.5561511725982498
"C[NH2+]C1CCC([NH+](C)[C@H](C)c2ccccc2C)CC1
",1.07512,0.82093422689,5.028870825966546
"CC[C@H](Sc1nnc2ccc3ccccc3n12)C(=O)Nc1ccccc1OC
",4.4005,0.471681487971,2.6776576241290293
"Cn1nccc1C1CC[NH+](CCCSCc2ccccc2)CC1
",2.5059,0.787236666157,3.611944297860712
"CO[C@H](C)c1cccc(NC(=O)NNc2cccc([N+](=O)[O-])c2)c1
",3.4508,0.543703588424,2.7127742216372748
"C[C@@H]1CN(C(=O)C(=O)NCc2ccc(C#N)cc2)c2ccccc21
",2.32478,0.864599580439,2.778359404321144
"C[C@@H]1CN(C2CCN(Cc3ccc(F)cc3OC(F)(F)F)CC2)CCO1
",3.4094,0.737132216252,2.923939515072165
"CCc1csc([C@@H]2CCCN(C(=O)[C@@H]3CCO[C@@H]3C)C2)n1
",2.8365,0.8560684035230001,3.678371300732425
"C[C@H](Nc1nc2ccc(F)cc2s1)C1CCCC1
",4.426,0.848870823017,2.656609029455653
"CC[NH+]1CCC[C@H]1CNC(=O)CCc1c(C)nn(C)c1C
",0.15294000000000002,0.804816624538,4.328761113704487
"CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2csc3[n+]2CCN3)C1
",3.3362,0.650055116047,4.333666039159463
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(F)c(F)c2F)C1
",2.5858,0.588697023524,3.0950043831813865
"CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(C)cs1)C2=O
",2.2808200000000003,0.816674203452,2.929474795690089
"COc1ccc(-n2nc(C(=O)N[C@H]3CCc4nc(C)nn4C3)cc2C)cc1
",1.83404,0.7663684133900001,3.025927734056081
"Cc1cccc(OCC(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
",2.39662,0.625819821921,1.977043878317112
"C[C@H](NC(=O)C[NH+](C)CC[C@@H](C)O)c1ccc(Br)cc1
",0.9119,0.6992261759559999,4.1079091167173365
"O=C(N[C@H]1N=C(c2ccco2)CS1)C1=CC(C(=O)N2CCCC2)=NC1
",1.2187,0.887178620228,3.9777688487187617
"O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1)c1cccs1
",3.3773,0.5936798574600001,3.0992621540435605
"Cc1nsc(NC(=O)c2cnc(C)c(Cl)c2Br)n1
",3.21814,0.8915578479940001,2.8872782203404235
"Cc1ccc(CN2C[C@H](C(=O)N[C@H](c3ccccn3)C(C)C)CC2=O)cc1
",3.25202,0.840835390337,2.9424159177656506
"CC(=O)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
",0.4997,0.78987807996,1.9153906869250008
"C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC1(C)COC1
",0.6933,0.826351517101,3.2723329537833017
"Cc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)CC(=O)N1
",4.829,0.6718916826729999,2.7978891915696384
"N#Cc1c(/C=C/c2ccccc2)c(C(=O)NN)nn(-c2ccc(Cl)cc2)c1=O
",2.53148,0.402055725253,2.5547611960745424
"CC[C@@H](C)NC(=O)Nc1ccc(Br)nc1C
",3.07252,0.8288996881649999,2.74540002569524
"N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1
",2.9475,0.364390170207,2.354115928124477
"Cc1cccc(NNC(=O)c2cc(-c3ccco3)nc3onc(C)c23)c1
",3.85654,0.5267972418069999,2.4567217971559683
"CCCN(CCc1ccccn1)C(=O)NCC1(C)Cc2ccccc2C1
",3.8508,0.797310450452,2.5996362586944297
"O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1cccc(F)c1)c1ccccc12
",3.993,0.45713643197,2.3753594438787733
"O=C([O-])[C@@H]1CCC[NH+](Cc2cccc3ccccc23)C1
",0.3846,0.894769549643,4.252885278053676
"Cc1ccc(C)c(S(=O)(=O)N(C)c2ccccn2)c1
",2.52354,0.8639288589249999,2.081192434648777
"CS(=O)(=O)Cc1ccccc1NC(=O)N1CC[NH+](CC2CCCCC2)CC1
",1.5439,0.8033278510959999,3.3447865012985627
"O=C(Nc1c[nH]nc1-c1ccccn1)N1CC[C@H](Oc2cc[nH+]cc2)C1
",1.971,0.7548891231999999,4.038187105837565
"CN(C)C(=O)c1cc(NCC(=O)N[C@@](C)(C#N)C2CC2)ccc1F
",1.74788,0.837193146811,2.9018200095247613
"O=C(C[C@@H]1S/C(=N/N=C/c2ccc(F)cc2)NC1=O)Nc1ccc(Br)cc1
",3.5385,0.5286563319500001,3.156115746044094
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCc2ccc(C#N)cc2F)CC1
",1.70718,0.913908485168,2.995682672477445
"CC(C)Oc1ccccc1CNC(=O)c1nn(-c2ccccc2)c2c1COC2
",3.6197,0.694290968896,2.425754553209672
"CC(=O)c1c(C(C)=O)c2ccc3cccc1n32
",2.9355,0.623133121347,2.666283930449394
"COC[C@H](O)C[NH+](C)Cc1nc(C)c2ccccc2n1
",-0.03978,0.800113609541,4.0382221480802
"Cc1ccc(N2C(=O)N(CC(=O)N[C@@H](C)CCc3ccccc3)C(=O)[C@H]2C)cc1
",3.28962,0.721556645704,2.8575080263467414
"C[C@H]1CCN(C(=O)CCNC(=O)C2CCCCC2)C[C@H]1O
",1.3023,0.83071166117,2.8907549274885986
"CN1C[C@H](C2=NC(=O)[C@H]3SC(c4ccccc4)=CC3=N2)C=N1
",2.07,0.843717123928,4.353359998337058
"CC1(CNC(=O)c2coc(S(N)(=O)=O)c2)Cc2ccccc2C1
",1.4619,0.892145307424,2.8911078018199863
"CN(C[C@H](O)C1CC1)C(=O)CCC(=O)c1ccc2c(c1)CCCC2
",2.7576,0.778379640686,2.8768759437957154
"CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N(C)C)cc1
",0.6458,0.795646419245,1.9077398882796819
"COc1ccc(OC)c(CN2CCN(C(=O)c3cc(Br)ccc3F)CC2)c1
",3.5634,0.700435134622,1.9822868930121091
"C[C@@H]1OCC[C@H]1[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1
",1.9976,0.850503487964,4.707417850627137
"CCOc1cc(C)c(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1C(C)C
",3.08992,0.417425206159,2.7820048079918682
"C/C=C/C(=O)NCc1ccsc1
",1.9404,0.713365115608,2.3900230093716393
"CC(C)[S@](=O)c1ccc(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@@H]32)cc1
",4.2434,0.786773247346,3.6470688834724982
"CCCC[C@@H](C)Nc1nc2ccc(Br)cn2n1
",3.4824,0.898134999295,3.006157152759915
"C[C@@H](C(=O)N[C@@H](C(N)=O)c1ccccc1)c1ccsc1
",2.1944,0.887560312984,2.954293301926356
"CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(C)C)CC2=O)cc1
",4.5888,0.7621845180750001,2.4980822132151577
"CCC[C@@H](C[NH3+])[C@H](O)CCc1ccco1
",1.2313,0.722384685201,3.892883427536635
"Cc1noc(C)c1C[C@H](C)C(=O)N(C)Cc1nc(C(F)(F)F)cs1
",3.60394,0.795776948595,3.2890752979862987
"O=C(NCc1ccccc1CN1CCOCC1)N[C@@H]1CCCC[C@@H]1CO
",1.8691,0.727819543294,2.949407704500602
"Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)ccc21
",2.6246,0.904803355249,4.299732735229009
"C[C@H](CO)CS(=O)(=O)CC(=O)NCC1CCC1
",-0.0541,0.694254258369,3.0278711912214535
"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(OC)ccc1F
",1.9688,0.7805909870000001,3.4855650703230525
"C[C@@H](NC(=O)N(C)C1CCS(=O)CC1)c1ccccc1-n1cccn1
",2.4858,0.909949092833,3.3537380557417222
"C[C@H](NC(=O)C[C@H]1CCCO1)c1cccc(OCc2ccccn2)c1
",3.4069,0.822158230393,2.8190878312257848
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)N(CC#N)C2CCCC2)n1
",2.3018,0.800078451278,3.030878488923896
"Cc1ccc[nH+]c1N1CCN(C[C@H]2CCOC2)CC1
",0.96762,0.824527800228,3.821965201257063
"CC(C)Cc1nnc(NC(=O)CCCC(=O)[O-])s1
",0.5953,0.797001308587,2.7698487069966244
"CCCCc1ccc(NC(=O)[C@@]23CC[C@@](C)(/C(=N/O)C2)C3(C)C)cc1
",5.0143,0.558974950098,4.018985011788283
"CC(=O)N1CCCn2nc(CNC(=O)c3ncc(F)cc3F)cc2C1
",1.2385,0.914840198745,2.7367189284843345
"CCc1nn(C)c2c1[nH]c(=S)n2CC1CCCCC1
",3.5750900000000003,0.850290213154,2.9141848409604147
"Cc1ccc(C(=O)NNC(=O)CCc2ncc(-c3ccccc3F)o2)o1
",2.77592,0.6805031393269999,2.3329677431019142
"Cc1cc(NC(=O)C[NH+](CC2CCC2)[C@@H](C)c2ccccc2)no1
",2.3677200000000003,0.820835398261,3.9184314643710887
"Cc1nnc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc1[O-]
",3.87682,0.411228113443,3.2259518086251697
"CCc1nn(C)cc1NC(=O)N1CCCC[C@@H]1C
",2.3888,0.876229503542,2.9647449584497334
"CC[C@](C)([NH3+])COCc1ccnc2ccccc12
",2.162,0.8801908980600001,3.2592279991737163
"CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccon2)C1
",0.2847,0.873915250053,2.8219412661420424
"CSc1ccc(C(=O)N(CC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)cc1
",3.42634,0.63116657718,3.096741346453406
"Cc1nc(C[C@@H](O)[C@H]2C[NH+]3CCN2CC3)cs1
",-1.06238,0.759595992729,5.74177033902342
"CCOCCO[C@@H](C)C(=O)Nc1ccc(C)c2ncccc12
",2.92332,0.7919199060879999,2.5659060807115743
"C[C@]1(NC(=O)C[NH+](C[C@@H]2CCOC2)C2CC2)CCS(=O)(=O)C1
",-1.2364,0.673705499445,4.889123950475663
"Cc1c(C(=O)N(C)CCc2ccccn2)sc2ccc(F)cc12
",4.05852,0.696995429842,2.2665002463466153
"CCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1
",2.6494,0.5878364976820001,2.0230930842339045
"CC(C)[C@@H](CO)[NH2+][C@@H](C)c1ccc(F)c(F)c1
",1.6061,0.817961963292,4.0884590883754734
"Cc1ccc(N2CCC[C@@H](C(=O)Nc3cc(N4CC[NH+](C)CC4)ncn3)C2)nn1
",-0.23518000000000006,0.760788047092,3.831811399033992
"CCCC[NH2+]Cc1cccc(OC)c1
",1.5587,0.689498491259,3.105065970307523
"CN(C)c1ncc(CN2CCC(n3nccc3NC(=O)[C@@H]3CCOC3)CC2)s1
",2.2177,0.7978499284620001,3.251696940368346
"CCc1nn(C)cc1NC(=O)c1c(Cl)cccc1OC
",2.8968,0.935092741026,2.355522508678151
"CC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
",3.2272,0.848916576257,2.3810774133709174
"NS(=O)(=O)c1ccc(N/N=C2\CCn3cccc32)cc1
",1.3554,0.8453244321410001,2.651313366241641
"COc1cccc([C@@H](CO)NC(=O)c2ccc(C#N)cn2)c1
",1.42528,0.8789823786159999,2.5945251874113264
"Cc1[nH+]ccn1CCCC(=O)N1CCC[C@@H]1c1noc(C2CC2)n1
",2.01492,0.815546430771,3.93207500534416
"C/C(C(=O)[O-])=C(\C)C(=O)NCc1cscc1C
",0.75902,0.817716981373,3.3644419664559404
"C=CCN1C[C@@H](C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)CCC1=O
",3.13396,0.800413108448,3.101647944998404
"Cc1ccc(C)c(N2Cc3cccc(N)c3C2)c1
",3.40584,0.75594561683,2.1238941590235894
"CC(C)(C)Oc1cc(CNC(=O)N[C@@H]2CCCCC[C@H]2C(N)=O)ccn1
",2.4923,0.6988947616519999,3.2253896883062696
"C[C@H]1Nc2ccc(Cl)cc2C(=O)N1NC(=O)COc1ccc(Cl)cc1
",3.3173,0.8388024359139999,2.8504393620410564
"COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1
",4.6288,0.545663281538,2.614765982248837
"ClC[C@H]1CCO[C@@H]1c1cc(Cl)c2c(c1)OCCCO2
",3.8177,0.753485581594,3.5419899815279656
"COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](C)C)c1
",1.4913,0.7367590850769999,3.3728808200610865
"c1cc(N2CCCC2)ncc1C[NH+]1CCC[C@H]2CCC[C@@H]21
",2.0292,0.921929846625,4.366537674358798
"CN(C)c1cccc(C(=O)N2CCN(Cc3cnc4ccccn34)CC2)c1
",2.3583,0.714448456457,2.3193721156841764
"C[C@@H]1CN(C)c2ccccc2CN1C(=O)NCc1nc(-c2ccco2)n[nH]1
",2.6148,0.7413809154440001,3.2039787368993915
"COC(=O)c1cc(N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)ccc1[N+](=O)[O-]
",3.1316,0.523617308682,3.3908041041997765
"C[C@H](C[NH2+][C@H]1CCOC2(CCOCC2)C1)C[NH+]1CCCC1
",-0.4072,0.7515916878309999,6.094373391434831
"O=C(Nc1ccc2oc(=O)ccc2c1)N[C@H]1CC[NH+]2CCCC[C@H]12
",1.1242,0.732752709724,4.351393011762802
"Cn1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc2sccc21
",3.3701,0.532769754232,3.2687534033675623
"CC(=O)c1ccc(N2Cc3cnc(C(C)(C)C)nc3C2)nc1
",2.8919,0.791053470682,2.608027770805924
"CN1C(=O)C(=Cc2c(N3CCCCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
",1.1186,0.565858333522,2.657984579640884
"COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1OC
",5.1614,0.418041574002,2.1344101721338653
"O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]2CCC[C@@H]21
",3.6845,0.8677819174,2.8947490668390685
"Cc1cc(C(=O)N2C[C@H](C)S[C@@H](C)C2)ccc1F
",3.10012,0.7692123122579999,3.028450821066864
"COc1ccc(C(=O)NN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OC
",1.5530000000000002,0.484013710029,2.199251741463801
"OC1(C[NH2+]C[C@@H]2COc3ccccc32)CCCC1
",1.0311,0.8473512783499999,3.883818061497631
"Cc1ncc(C(=O)Nc2ccc(Cc3nnc4ccccn34)cc2)s1
",3.33732,0.602029239464,2.331220466945874
"CCCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
",1.52444,0.835537902537,2.4358554383177204
"Cc1ccc(C2=NO[C@@H](CN(Cc3ccc(F)cc3F)C(=O)C(C)C)C2)cc1
",4.45102,0.70424342469,2.8771881303749196
"Cc1cc2oc3c(c(=O)c2cc1C)[C@@]1(C(=O)N(C)c2ccccc21)N(Cc1ccccc1Cl)C3=O
",4.93924,0.386653377702,3.5461687132622672
"COCCCNC(=O)[C@H]1CCCN(c2nc3ccc(C)cc3s2)C1
",2.97382,0.808441227702,2.602041560528105
"O=C(c1csc(S(=O)(=O)NCc2ccccc2Cl)c1)N1CCOCC1
",2.3524,0.836227015724,2.2675827638039454
"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1[C@@H](C)C1CC1
",1.0066,0.7276730197399999,3.581985098261214
"Cc1cnc([C@@H](C)NC(=O)NCc2ccc(-n3ccnc3)nc2)s1
",2.59262,0.7442946846690001,3.0635920622003465
"Cc1nc2n(n1)C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)CC2
",2.28462,0.651737620211,3.0954281826016836
"CC(C)N(C[C@H]1COc2ccccc2C1)C(=O)CCCN1C(=O)c2ccccc2C1=O
",3.5511,0.627426197137,2.90054208920707
"COCCCNC(=O)NCc1ccc(N2CCOCC2)c(F)c1
",1.4980000000000002,0.753150419173,2.0618320806661408
"Cc1nc(CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)oc1C
",3.67504,0.895766460734,2.6711776575813246
"Cc1ccc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)o2)cc1C
",4.19944,0.574960942649,2.26768201553832
"C[C@H](NC(=O)c1c(F)cccc1Cl)c1ccc(Cl)s1
",4.685,0.8354067687829999,2.550237813260445
"C[NH+](C)[C@H]1CC[C@@H](N[C@@H]2CC3(CCCC3)Oc3ccccc32)C1
",2.4782,0.8952477942899999,4.792514657373701
"COc1cccc(N2CCN(C(=O)c3csc(NC(=O)Nc4ccc(C)cc4)n3)CC2)c1
",4.06652,0.588330182262,2.1357180969109884
"COc1cccc(CN(C)C(=O)Nc2cc(OC)ccc2F)c1
",3.5068,0.8968575562450001,1.8451498691276795
"N#CCSCCC[NH+]1CCC(NC(=O)c2ccccc2F)CC1
",1.24968,0.745711986816,3.61573347926754
"Cc1cc(/C=C/C(=O)[O-])ccc1O
",0.46372,0.681358565052,2.741043706052782
"CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc(C)c1
",0.47522,0.4791477368600001,3.634220776065247
"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)NCC1(CC)CCC1
",3.4889,0.775430969123,2.3146987474888583
"O=C(c1cccc[n+]1[O-])N1CCCC[C@@H]1CCc1ccccc1
",2.9475,0.637753865943,2.7979551286233875
"COc1ccc(F)c(-c2nc(COc3ccccc3C(N)=O)c(C)o2)c1
",3.47562,0.714557474771,2.1625207434151896
"Cc1cccc([C@H]2CCCN2C(=O)NCCc2nnc3n2CCC3)c1C
",2.93034,0.910971142553,2.936973791152249
"O=C(NCc1cccc(OCC(F)F)n1)NCc1c(F)cccc1F
",3.0031,0.7412983594679999,2.4766980493634545
"CC[C@@](C)([C@@H](N)c1cccc(Cl)c1)[NH+](C)C
",1.653,0.832278916568,4.121757025839292
"COCCN(C)C(=O)c1sc2ncnc(NC[C@H]3CCCO3)c2c1C
",2.3090200000000003,0.813661942043,3.0215746754600312
"COc1cc(C#N)ccc1OCC(=O)N1CC=C(c2cccc(C)c2)CC1
",3.57,0.7958472633750001,2.2759389488510084
"C[C@@H](SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1nc(N)nc(Nc2ccccc2)n1
",4.0766,0.575880123969,4.286289857448551
"CCOc1ccccc1N1CCN(C(=O)c2cc3ccccc3cc2O)CC1
",3.9065,0.7253988703700001,1.9842348950900133
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
",0.8797,0.7544027864820001,3.813751661950532
"C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C=C1CCSCC1
",4.206,0.797225691258,3.2030837092778075
"Cc1cc([C@@](C)(O)CNC(=O)/C=C/c2ccccc2)c(C)o1
",2.9335400000000003,0.8269747687610001,2.9861147004894697
"Cc1cc(Br)cn2cc(CC[NH3+])nc12
",1.18962,0.8708878601279999,3.4428640176448013
"Cc1nn(C)cc1[C@H](C)NC(=O)NCCc1nccn1Cc1ccccc1
",2.57622,0.673084587094,2.8080827790111265
"CC[NH+](CC)C[C@H](C)Nc1ncnc(OC)c1N
",-0.2075,0.648313858604,4.255915985137333
"C[C@H]([NH2+]Cc1ccc(C2CC2)cc1)c1ccc(Br)cc1
",4.1511,0.814862905112,3.2828293926265846
"CCO[C@H]1C[C@H]([NH+](C)Cc2c(C)nn(C)c2OC)C12CCC2
",1.09952,0.866709234148,5.1721687237909855
"CCC[C@@H](C[NH3+])[C@]1(O)CCCC[C@@H]1c1ccccc1
",2.7335,0.837663642722,3.974388418696567
"O=C1NC=N[C@H]2C[NH2+]CC[C@@H]12
",-1.9036,0.446447391845,5.796021592832148
"Cc1ccccc1OC1CN(C(=O)[C@@H]2CC(=O)N(c3cccc(O)c3)C2)C1
",2.3433200000000003,0.90273835172,2.713246846522564
"COc1ccc(NC(=O)N(C)CCc2noc(-c3ccc(F)cc3)n2)cc1
",3.5907,0.6993232731450001,2.121306181618241
"Cc1ccc([C@@H](O)[C@@H]2CCC[C@H](S(C)(=O)=O)C2)o1
",2.22482,0.918223243854,3.7341157593533936
"C[C@H]([NH2+]Cc1ccc(Br)s1)c1ccoc1
",2.9282,0.912136424574,4.252712755018445
"CCC(=O)Nc1ccc(NC(=O)NCc2ccccc2Cl)cc1
",4.0102,0.746818165609,1.6890155126188018
"Cc1ccc(C)c([C@H](C)NCCc2nc(C(C)C)no2)c1
",3.70314,0.855271562567,2.752455444667179
"Cc1c(C(=O)Nc2ccc(OC(F)F)c(F)c2)oc2c1C(=O)CCC2
",4.0998199999999985,0.8648064022409999,2.4560204669458727
"O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1
",2.0489,0.636258966706,2.700746185970877
"O=C(Cc1nc2ccccc2oc1=O)c1ccc(F)cc1
",2.7525,0.6896418895020001,2.027425158893708
"Cc1cc(Cl)nc(-c2ccsc2)n1
",3.16692,0.6665674964180001,2.361602743771819
"COc1ccc(F)c(NC[C@@H]2Cc3cc(Br)ccc3O2)c1
",4.0124,0.869884645634,2.599490537505373
"Cc1csc(NC(=O)C[NH+](Cc2ccco2)Cc2cccs2)n1
",2.32982,0.6897691805239999,3.8820263111721816
"Cc1cc(C(=O)N(C)C2CCCCC2)no1
",2.3877200000000003,0.771824805514,2.217508475348332
"O=C(COc1ccccc1)n1nc(-c2ccco2)nc1NCc1ccc(F)cc1
",4.0085,0.493619695091,2.3241280889420395
"O=C(Nc1ccc(OCc2ccccc2F)cc1)C1=CCCCO1
",4.0375,0.868910972077,2.1646363204735355
"CCn1ccc(C(=O)N2CCC(c3[nH]ncc3-c3ccccc3)CC2)cc1=O
",3.2781,0.7467989877079999,2.44338874124386
"CC[NH+](CC)CC(=O)N(C)[C@@H](C)c1ccccc1OC
",1.1393,0.822326594384,3.6673060457979765
"CC(C)(C)CCCNC(=O)N[C@H]1CCCC[C@@H]1CO
",2.6630000000000003,0.670036591054,3.0731390240239325
"C[C@@H](CCc1ccc(O)cc1)NC(=O)NC[C@H]1CC[NH+](C2CC2)C1
",1.0797,0.611708081226,4.261104104199776
"C[C@@H](NC(=O)N1CCCSCC1)c1ccc(S(C)(=O)=O)c(F)c1
",2.4387,0.898835959328,2.8747285581789064
"Cn1cc(-c2nc(C(=O)Nc3cccc(CN4C(=O)CNC4=O)c3)cs2)cn1
",1.8477,0.644122638196,2.520922160047279
"O=C(/C=C\c1c(F)cccc1Cl)NC1CC1
",2.7709,0.803192998889,2.091560013809872
"COc1ccc(C[NH+]2CCC[C@H]2c2ccc(C)s2)c(O)c1
",2.69072,0.906569595476,4.311684588505548
"O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(c3ccccc3)CCC2)CC1
",3.8024,0.813074805882,2.097353151363672
"Cc1noc(C)c1COc1ccc(CC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1
",4.54404,0.536816672376,2.4386869932320554
"COc1ccc2nc(N3CC(C(=O)Nc4ccc5sc(C)nc5c4)C3)sc2c1
",4.29792,0.5209743290600001,2.3740663908165094
"C[NH+](C/C=C/c1ccco1)CCC(F)(F)F
",1.7599,0.8275080956219999,4.4026725252886685
"O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(F)c(Cl)c1
",5.0828,0.433364728838,2.1296956785342545
"Cc1sc(-c2ccco2)nc1/C([O-])=N/S(=O)(=O)/C=C\c1ccccc1
",2.8191200000000003,0.5027111877229999,3.0950191668375298
"CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])c1cccnc1
",0.7874,0.882751443664,3.052678711276456
"Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(N)c2)c1
",3.79134,0.794099699827,1.7700986476665292
"CC[NH+](CC)CCSc1ccc2nnc(C(F)F)n2n1
",1.0787,0.788009045555,3.998488872314514
"COc1ccc(NC(=O)N2CCN(Cc3cccs3)CC2)cn1
",2.5014,0.93341598798,2.1153664090243502
"CCN(C(=O)c1cc2ccc(OC)cc2[nH]1)[C@@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
",3.057,0.669571226251,4.127217309884503
"C[C@H]1CCCC[C@@H]1N(C)C(=O)c1cc2ccccc2c(Cl)n1
",4.5389,0.7286349894699999,3.0617135808432625
"CCOC(=O)C[C@H](C)Sc1snc(Cl)c1C#N
",3.10198,0.607974507922,3.523043231355232
"N/C(=N/O)[C@@H]1CN(C[C@@H]2CCCCO2)CCO1
",0.0027,0.324643357725,3.5093650852357547
"COCc1ccccc1NCc1c[nH]nc1-c1ccc(OC)cc1
",3.8438,0.671498259157,2.4081308259680405
"Cc1ccsc1[C@H](O)c1c(F)cc(Br)cc1F
",4.17892,0.8459161238930001,3.045877679515767
"O=C(CCn1cncn1)NCCC1=CCCCC1
",1.6749,0.7854162093729999,2.4517811734520016
"C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccco1
",3.8496,0.630299617254,2.5164691954636758
"CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccccc1N(C)Cc1ccccc1
",3.4222,0.7663934209280001,2.548763329613788
"CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc(-c2ccc(C)cc2)no1
",3.63822,0.558901960428,2.3666331277608155
"CCC[NH2+][C@]1(CO)CC[C@@H](Sc2cc(Cl)ccc2Cl)C1
",3.3425,0.821127889653,4.526793576651628
"CN(C(=O)CN1CCN(S(N)(=O)=O)CC1)c1ccccc1
",-0.5295,0.842079207313,2.1199621880714283
"CCc1ccccc1NC(=O)N(CCO)Cc1ccccc1
",3.2754,0.8452500067890001,1.8144530275164268
"CCOc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cc1
",2.1931,0.677750976596,3.4633293559103664
"c1ccc(CC[NH+]2CC[C@H](Nn3cccc3)C2)cc1
",0.9315,0.827999886311,4.4925358630149015
"C=CCC(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1
",3.4425,0.7343359242820001,2.6256228451976824
"C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1
",4.7828,0.565836046753,2.9269983251187828
"Cc1nc(Cl)cc(N[C@@H](c2ncc(C)s2)C2CC2)n1
",3.76654,0.846545603018,3.42962603476318
"CCNC(=O)c1ccc(N)cc1NC[C@@]1(C)CCCO1
",1.9995,0.7231710569769999,3.0872556794976114
"CC(C)[C@@H]1C[C@](CC#N)(c2ccccc2)CCO1
",3.67308,0.789130070669,3.3290276610336185
"Cc1cc2occ(CC(=O)N3CCC(C(N)=O)CC3)c2cc1C(C)C
",3.13102,0.914846408387,2.3910719719625955
"CC1CC[NH+]([C@@]2(C[NH3+])CCCS[C@@H]2C)CC1
",0.1974,0.732303774138,5.870254828037095
"O=C([O-])C1CC[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)CC1
",-1.6307,0.693214208854,5.89182703846131
"CCO[C@H](C)c1noc(C[NH+]2CCC[C@@H]2c2ccc(OC)cc2)n1
",2.0957,0.8446281030859999,4.494758009373887
"CCC[C@@H](C)[C@@H]1CCCN1C(=O)Nc1ccc(Oc2cccnc2)nc1
",4.7014,0.7800356972370001,3.226966611383194
"Cc1cccc([C@H](CNc2cc(C(C)C)nc3ccnn23)[NH+](C)C)c1
",2.45882,0.725333912728,3.8438613400630337
"Cc1cc(O)ccc1NC(=O)[C@@H]1CCCO1
",1.81812,0.753927374168,2.4164946231907667
"Cc1nc(-c2cnn(C)c2)sc1C(=O)N[C@H](C)c1cccc(C#N)c1
",3.2147,0.770170956557,2.8618050763267715
"CC(C)Oc1ccc([C@@H](O)C2(C#N)CCOCC2)cc1
",2.82758,0.911184567623,3.27825100916794
"CC(C)(C)n1nccc1NC(=O)C(=O)NCC[NH+]1CCCCCC1
",0.1517,0.702700991403,3.8496982460106848
"Cc1ccc(S(=O)(=O)Oc2ccc3oc(=O)cc(C)c3c2)cc1
",3.17754,0.536728494733,2.0795890518199887
"c1cncc(Cn2cc[nH+]c2[C@@H]2CCCN(c3cnccn3)C2)c1
",1.9195,0.740792971252,3.7452147210632236
"CN(C)c1ccc([N+](=O)[O-])cc1N
",1.243,0.427999356605,2.121929342769008
"CC[C@H](C)S[C@@H](C)CCO
",2.289,0.670257532401,3.5481124057548086
"CCC[NH+]1CC[C@H](CNC(=O)C(=O)Nc2ccc(C)cc2Br)C1
",1.12702,0.676549146293,4.145968721816443
"CC(C)[C@@](C)(O)CNC(=O)NCc1cccc(NC(=O)N(C)C)c1
",1.9863,0.6431677605899999,2.8768233749093763
"O=C(CC[C@H]1CCCO1)NCc1cccc(N2CCOC2=O)c1
",2.2186,0.875427917549,2.700292212435098
"NC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1
",1.3687,0.8031510496809999,1.9880945658732416
"COCCNC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
",3.3681,0.577493787934,1.89152902599246
"C[C@]1(C2CC2)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O
",3.1594,0.789990100157,2.4444492756723584
"CN(/N=C/c1ccc(Cl)c(Cl)c1)C1=[NH+]CCCCN1
",1.0791,0.64225593491,3.67208227685785
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1cccnc1OCC(F)F
",2.0036,0.766742366681,2.7396900321632653
"O=C1CCCc2c1cnc1c(C(=O)NCCN3CCOCC3)cnn21
",0.3103,0.879362037201,2.5761949664190027
"CCOc1ccc(N(Cc2ccc(C#N)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
",3.23198,0.7171381214749999,3.4994341101692097
"COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)c1
",3.2133,0.573481562225,2.287099536905842
"COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2
",3.817,0.590844899157,2.5172246942588656
"C[C@@H](O)CCCCn1nnc2c(cnn2C)c1=O
",0.0761,0.78100824288,3.0034394199881973
"CC1(C)C(C[NH2+]Cc2ccn(C3CCCCC3)n2)C1(C)C
",3.1339,0.876146673578,3.60563062308469
"CCOc1ccccc1NC(=O)NCc1cccn1Cc1ccccc1F
",4.3959,0.622753295485,2.0720602813646494
"O=C(/C=C/c1ccc2c(c1)CCO2)NCCSCc1ccco1
",3.2773,0.615027784636,2.4801861530643325
"Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ccc3c(NC(C)C)n[nH]c3n2)C1
",4.18004,0.5994318638530001,3.1769978584378396
"C[C@@H](C(=O)Nc1sccc1C(N)=O)[NH+](C)Cc1cnn(C)c1
",-0.3776,0.701526614541,4.180915094490905
"O=C(COC(=O)[C@H]1C[C@H](c2ccccc2)NN1c1ccccc1)[C@@H]1C=CC=N1
",2.6327,0.783653267775,3.9625450185839313
"Cc1cn2c(CN(C)C(=O)C[C@@H](C)n3cccc3)c(C)nc2s1
",3.42384,0.704424215926,3.5125171227393452
"Cc1cc2c(c(-c3cncc(C(=O)N4CCCC4)n3)c1)O[C@H](C[NH3+])C2
",1.2334200000000002,0.922594517622,3.4861869994036936
"COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccncc2)cc1
",4.651,0.622212845032,3.2453071995757163
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1nc2ccccc2s1
",4.5814,0.360939263843,2.7288284410414025
"COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2Cl)c2ccccc21
",2.91758,0.420344375135,2.516150412828688
"CN(C)C(=O)N1CCC(C(=O)N2CCC[C@@](CO)(CCOc3ccccc3)C2)CC1
",2.4502,0.771384107264,2.949309411349857
"N/C(=N/OCC(=O)Nc1ccccc1)c1cnccn1
",0.7522,0.482361819559,2.1952982887601387
"CN(C)c1ccccc1NC(=O)C[C@@H]1OC(=O)c2ccccc21
",2.9929,0.8730573329539999,2.6209117196328364
"c1cc2c(s1)C1(CC[NH2+]CC1)OCC2
",0.8733,0.685894036727,4.842045195073036
"C[NH2+][C@H](CCCc1ccccc1)[C@@H]1CN(C)CCO1
",0.9017,0.838650855416,3.815267743765729
"CC(C)c1nc(NC(=O)NCC(C)(C)c2cccs2)n(C)n1
",3.0993,0.877451041373,3.0181779725713715
"C[C@H](S[C@@H](C)[C@@H](C)O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
",4.4763,0.731715284777,3.3712586236206867
"CCC(CC)NC(=O)Cn1c([C@@H](C)NC(C)=O)nc2ccccc21
",2.5382,0.8174967959780001,2.665060350433853
"C[C@@H](CNC(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1)Cn1cccn1
",-0.0978,0.66291649327,4.431709538285848
"CCN(C(=O)c1c(C(F)(F)F)ccnc1NC)c1c(C)cccc1C
",4.4256400000000005,0.84847228103,2.6438748871525317
"COC[C@@H](C)OC(=O)/C(C#N)=C\c1ccsc1
",2.23318,0.458352628081,3.1543906020234167
"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(Cl)ccc4=[NH+]C3)C2)c1C
",0.6986399999999999,0.775100640653,3.653378499007189
"O=C(Nc1ccccc1F)N(Cc1ccc(F)cc1F)C1CC1
",4.3004,0.8578897408570001,2.012785686435372
"CC(=O)c1ccc(NC(=O)N[C@H](CO)c2cc(F)c(F)c(F)c2)cc1C
",3.47002,0.547911273791,2.7806776153280737
"COc1cc(NC(=O)[C@H]2C[C@H]2C)c(C(=O)N2CCCCC2)cc1OC
",2.9244,0.882226033809,2.729742204250021
"C[C@@H](C(=O)Nc1ccccc1C(C)(C)C)[S@](=O)Cc1ccccc1F
",4.3991,0.8213596145409999,3.0119023852454974
"C[C@H]1CN(Cc2ccccc2NCC(=O)N2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)O1
",3.2122,0.847691641262,3.4345137816069236
"FC(F)(F)c1ccc(C2CC[NH+](CCN3CCOCC3)CC2)cc1
",1.7999,0.904237173059,3.3596254461304857
"CCCn1ncnc1C[C@H]([NH2+]C)[C@H]1CN(CC)CCO1
",-0.4869,0.7619983801639999,4.239411621764411
"Cc1cccc(N2CCN(c3[nH+]c(C)cc(C)c3C#N)C[C@@H]2C)c1
",3.01274,0.8448076148620001,3.702371236562649
"Cc1cc(C)c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)c1
",4.44256,0.5742553601079999,3.822287067031313
"Cc1nsc(N[C@H](C)c2cc3ccccc3o2)n1
",3.76582,0.7546816669670001,2.9303155383313917
"C[C@@H](C#N)[C@@](C)(O)c1cccc(Cl)c1
",2.70718,0.810424561179,3.3591362107301737
"C[C@H]1C[NH+]=C(N2CCN(C(=O)c3ccnc4ccccc34)CC2)S1
",0.5645,0.839590372657,3.499484666118168
"CCSc1ccccc1C(=O)Nc1cc(C)nn1-c1ccccc1
",4.54502,0.664563644322,2.0176301284047344
"COc1ccc([C@@H](NC(=O)N(C)[C@H](C)C2CC2)C2CCOCC2)cc1
",3.6028,0.834499303972,3.1575784679862853
"Cc1cccc(N[C@H](C)C(=O)N(C)Cc2ccccc2)c1
",3.45402,0.8912371519750001,2.226128177661828
"CCOc1ccccc1NC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1F
",3.1664,0.806432098925,2.477655979336804
"CC(=O)N1CCC[NH+](CCOC2CCCCCC2)CC1
",0.8629,0.788813002889,3.985229741642362
"C=CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)[C@H]3c1cccs1
",2.86218,0.5920774939760001,3.6838606269110863
"Cc1csc(CN2CCN(CC[NH+](C)Cc3ccccc3)CC2)n1
",1.2840200000000002,0.827397631943,3.478365325458828
"O=C(c1cnc(-c2ccccc2F)s1)N1CCO[C@H]2CCC[C@H]21
",3.3427,0.831311874703,3.1909154712423904
"O=C1CCc2cc(NC(=O)NC3CC[NH+](C[C@@H]4CCOC4)CC3)ccc2N1
",0.7766,0.639728764307,3.93963214862885
"CN1C(=O)C[C@H](C(=O)[O-])c2cccc(Cl)c21
",0.54,0.7316193274670001,3.4623925122784245
"CC(=O)Nc1nc(CC(=O)Nc2cc(C)ccc2C)cs1
",2.89954,0.904490408947,1.9460353976204985
"CCCCn1c(C)c(C(=O)OCC)c2cc(O)c(C)cc21
",3.94054,0.8194062976500001,2.254425806666987
"COc1ccc(C(=O)C(=O)N(C)c2cccc(C#N)c2)cc1
",2.41258,0.641159930565,2.1246835085108438
"COCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
",2.7762,0.6022849956149999,2.0136432694773294
"CCC[C@]1(C)C[NH+]=C(N)N1C
",-1.1141,0.560119688219,4.958237094219241
"Cc1cc(C(=O)N2CCC2)c(C)n1-c1cccnc1
",2.33504,0.826729671544,2.0409667954838793
"CC(C)[C@@H](C[NH2+][C@@H]1CCOC1)NC(=O)OC(C)(C)C
",0.888,0.793594184089,4.2277761106929175
"CC[C@@H](OC1CCCC1)C(=O)Nc1ccc(Oc2cccnc2)nc1
",3.9452,0.797341231291,2.867212473587045
"COc1cc(C)sc1C(=O)N[C@H](C)c1cccc(OCc2ccccn2)c1
",4.53012,0.623541951017,2.6916707909991384
"C[C@@]([NH2+]CC(=O)Nc1cccc(F)c1)(C(=O)[O-])C(F)(F)F
",-0.6015,0.742001963035,3.8424087892536263
"CCOc1ccccc1NC(=O)N[C@@H](C)c1c(-n2cccc2)sc2c1CC[NH+](CC)C2
",3.7811,0.509054908943,4.16795093788148
"N#Cc1cc(-c2cnccc2C(=O)[O-])ccc1Cl
",1.63718,0.8263116722820001,2.741688964453454
"O=C(NCc1ccsc1)C(O)(c1ccccc1)c1ccccc1
",3.3004,0.7435843427330001,2.101458257474409
"O=C([O-])C[C@H]1CN(Cc2c(F)cccc2F)CCO1
",0.3056,0.8079939920520001,3.110482638536765
"c1cnc2nc(N3CCC[C@H]([C@@H]4CCC[NH2+]4)C3)ccc2n1
",0.967,0.905363561703,4.22126206103302
"Cc1ccccc1Nc1ncnc2c1cnn2-c1ccc(F)cc1
",4.00662,0.597825864824,2.0375919248691385
"CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
",2.2556,0.684209090422,3.791132238759855
"CC[NH2+][C@]1(C(=O)OC)CCC[C@H](OCC2CCCC2)C1
",1.6309,0.7607704641130001,4.221965467918258
"C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)NCc1ccc(F)cc1
",2.268,0.72681037515,2.617106341531448
"COc1cccc(CNC(=O)[C@]2(C)Oc3ccc(C)cc3NC2=O)c1
",2.40962,0.838349366701,2.68166463676633
"CN(C/C([O-])=N/S(=O)(=O)CC1CCC1)c1ccccc1[N+](=O)[O-]
",0.9197,0.319991449855,3.195801559574329
"COc1ccc(C[NH+]2CC[C@H]3[C@H](CCC(=O)N3CC3CCCCC3)C2)c(O)c1
",2.3769,0.816176630951,4.3419829172706095
"CS[C@H]1CC[C@@H](NC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1
",3.53396,0.663742574825,3.5020435299537462
"CN(CC(=O)NC(C)(C)C)C(=O)CN1CCCc2cccc(F)c21
",1.9514,0.920119117384,2.421332448960433
"[O-]c1ccc(-c2nnc([S-])n2-c2ccc3c(c2)OCO3)nn1
",0.4324,0.6415896328630001,3.5388803283406025
"COC(=O)c1cc(Br)cc(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1
",2.95072,0.568475905917,2.563039133597769
"CCNC(=O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC1
",2.6282,0.638018291791,2.110092244549458
"Cn1ncc2c(NCc3cnc4ccccn34)nc(-c3ccncc3)nc21
",2.6851,0.530556855296,2.660692500299561
"CCOc1ccc(OCC)c(/N=C2/N[C@@H](C(C)C)CS2)c1
",3.8325,0.839975037613,3.5110770694480085
"CC(C)[C@@H](C[NH3+])[C@H](O)CC12CC3CC(CC(C3)C1)C2
",2.4679,0.7882850948710001,5.291443807296825
"O=C(Nc1ccc2scnc2c1)c1cc([N+](=O)[O-])ccc1Cl
",4.1102,0.5552251755309999,2.1399814217028865
"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cncc(Br)c2)CC1
",2.85744,0.802968679659,2.0965395245910585
"Cc1csc(C23CC4CC(CC(C4)C2)C3)n1
",3.91932,0.692283482859,3.8106326384715263
"CC[NH+]1CC[C@@H](N(C)C(=O)[C@@H](C)Sc2ccc(Cl)cc2)[C@H](C)C1
",2.5922,0.818891849375,4.543726811944584
"CN(C(=O)CSc1nnc2n1CCN2c1ccc(F)cc1)c1ccccc1
",3.324,0.621490766983,2.361649038761099
"CO[C@@H](CNC(=O)[C@@H]1CC=CCC1)c1ccc(F)cc1
",2.9857,0.8318059749060001,3.0549241723717
"CCCN(C(C)C)[C@H](C[NH3+])c1ccc(Br)c(C)c1
",3.16092,0.846926626874,3.478991573834349
"CCc1nncn1CCNC(=O)N[C@H](CO)c1ccc(Cl)cc1
",1.5267,0.720794734535,2.9104433172659725
"CCCCOC(=O)[C@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
",3.4871,0.599316255279,3.224914816839516
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N[C@@H]1CC[NH+](CC2CC2)C1
",0.17282,0.753747092184,4.606738683306
"CNC(=O)CC1CC[NH+](Cc2ccc(-c3ccc(C)cc3)s2)CC1
",2.65452,0.856590216012,3.421457553153898
"CC1(C)C[C@@H]1C(=O)N1CCNC(=O)[C@H]1c1ccc(C(F)(F)F)cc1
",2.7510000000000003,0.895130045975,3.260139877832628
"CNC(=O)c1cccc(CS(=O)(=O)C[C@@H](O)c2ccccc2)c1
",1.6946,0.849336042678,2.5175519785085765
"COc1ccc(CN[C@H](CSC)c2ccccc2)cc1F
",4.0282,0.8043379380169999,2.4419236144284517
"O[C@@H](CSc1ccc(Cl)cc1)CN1CCN(c2ccccc2)CC1
",3.6152,0.77366410768,2.4041095012830045
"CC[NH2+][C@@H](c1cc(F)c(C)cc1F)C(CC)CC
",3.33382,0.789064784452,3.9180531122958886
"C#Cc1cccc(N(Cc2cccs2)C(=O)c2ccn(C)c(=O)c2)c1
",3.2751,0.667870495305,2.591110824475667
"c1ccc(CN2CCO[C@H]3CN(Cc4cnc(C5CC5)s4)C[C@@H]32)cc1
",3.1057,0.813505621187,3.3514438674516844
"Cc1ccccc1N/C([S-])=[NH+]/C[C@H](c1cccnc1)N1CCOCC1
",0.8589200000000001,0.48018130541,3.605316793924241
"CCC(CC)([C@H](N)Cc1ccc(F)cc1Br)[NH+](C)C
",2.1613,0.824479043979,4.075539706751568
"Cc1cc(C)cc(-n2nnc(C(=O)OCc3ccc(Cl)cc3)c2C)c1
",4.20296,0.6318654618439999,2.1321464010118074
"O=C(C1CC1)N1CCC(C(=O)N(CC2CC2)C2CCCCC2)CC1
",3.2063,0.7638290377629999,2.2611518085149047
"Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)[C@@H]3c1ccc(Cl)c(Cl)c1
",4.2541400000000005,0.662529516897,2.930790335861742
"CCn1nc(C)c2[nH]c(=S)n(CCc3ccc(F)cc3)c21
",3.60551,0.7289935935519999,2.635327323170109
"CC(C)[C@H]([NH3+])c1nnc(SC/C=C/c2ccccc2)o1
",2.8141,0.8252925011069999,3.536539514084076
"CCC(=O)N/N=C/c1cccc(O)c1
",1.2523,0.565531528034,2.0534202306625535
"CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
",4.50854,0.612581784134,3.331894163515805
"C/[NH+]=C(\NCC1(SC)CCOCC1)N[C@H]1CCC[C@@H](C(F)(F)F)C1
",1.2653,0.522659320254,4.658384392040435
"C[C@H]1C[C@H](Nc2cccc(CC[NH+](C)C3CC3)c2)C(=O)O1
",1.0221,0.779291715741,4.444774142974929
"CCCc1nc(Cl)n(-c2ccc(Cl)cc2)n1
",3.5266,0.8210650975839999,2.2803915522714067
"CC(C)Cc1nnc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)s1
",4.0323,0.674837583565,4.1779486822049865
"C[C@H]1CC[C@H](C)[NH+](CCC(=O)Nc2ccc(N3CCCC3=O)cc2)C1
",1.8453,0.8620989144660001,4.07598522200236
"CC1(C)C(CNc2ccc([N+](=O)[O-])cc2F)C1(C)C
",3.828,0.644616857069,2.5668009058479075
"CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(Cl)s2)cc1
",2.8809,0.8266931423549999,2.0160025501249663
"Cc1cccc(OCC(=O)Nc2ccc(Br)cc2O)c1
",3.48062,0.822216438943,1.81181771846836
"CCOC(=O)c1sc2ncn(Cc3ccccc3C#N)c(=O)c2c1C
",2.8631,0.668346907381,2.324876950462357
"Cc1cccc(C(=O)Oc2ccc(Br)cc2F)n1
",3.51082,0.614922891937,2.032206502914992
"CC[C@H]1CCCC[C@H]1OC[C@@H]1CSc2ccccc21
",4.8613,0.742547266491,3.6026638765720262
"O=C([O-])[C@]1(O)C[C@@H]2C=C[C@H]1C2
",-0.9366,0.518946857255,5.5384712923631705
"O=C(Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O)c1cccnc1
",1.2369,0.5716163659669999,2.8640081480728394
"CCOc1ccc(NC(=O)c2cccc3[nH]ccc23)cc1C
",4.12732,0.730985136796,1.870791489054888
"O=C1NC(=O)[C@](CCCc2ccccc2)(C2CC[NH+](Cc3ccccc3Cl)CC2)N1
",2.736,0.5929401016520001,3.842749517450653
"CC[C@H](C)C[NH+](CC)CC(=O)Nc1ccc(C)c(N)c1
",1.46662,0.668059001934,4.051547789105841
"COc1cc(C)ccc1[C@H](C)[NH2+][C@H]1CCCC1(C)C
",3.20672,0.8722679734559999,3.987714763668902
"O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)[O-])c1cccc([N+](=O)[O-])c1
",2.3919,0.448256937969,2.6099070718812416
"CSc1ccc2c(c1)c(CC[NH3+])c(C)n2Cc1ccccc1Cl
",4.1577199999999985,0.6650844311949999,2.790673027411703
"C/C(=N/NC(=O)CO/N=C(/C)c1cccs1)c1ccc(N)cc1
",2.6113,0.483140412971,2.4770406013762014
"O=C(CC1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1)N1CCCCCC1
",5.1842,0.496418909253,2.265034899234436
"COCc1nc2ccccc2n1C/C(N)=N/O
",0.9291,0.361725933032,2.3701300433790173
"NOc1ccc(C(N)=O)nn1
",-1.172,0.550078301256,2.9103634132203062
"c1coc(-c2nnc(C[NH+]3CCC[C@H]3Cn3cccn3)o2)c1
",0.7736,0.765777137037,4.519141597987408
"NC(=O)CCc1cccc([C@H]2CCC[NH+]2Cc2ccc(F)cc2)n1
",1.5586,0.8530439369949999,4.129214073066742
"Cc1ccc(NC(=O)[C@@H]2C=C(c3ccncc3)N=N2)cc1N(C)C
",3.27002,0.923679855175,3.3659087255881106
"C[C@@H](NC(=O)[C@@H]1CCCS1)c1cccc(N2CCCC2)c1
",3.3596,0.908060750325,3.0291469466392176
"Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)CCNC(=O)C2CCCCC2)C1
",3.78602,0.846401855652,2.9700811643977474
"CCNC(=O)NC1CCC(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
",2.47,0.709043607641,2.373941554353614
"CC(C)c1ccc(C(=O)N2C[C@@H](C)NC(=O)c3ccc(F)cc32)cc1
",3.7278,0.8797334210169999,2.793837919136134
"Cc1noc(C)c1[C@H](C)NC(=O)N(CC1CCCCC1)C1CC1
",4.10674,0.8548911212829999,3.0601957285085764
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)COc3ccc(C)cc3)C2)c1
",2.61072,0.7278654525530001,2.7049954663238136
"CC(C)n1c(C2CCN(C(=O)[C@@H]3CCO[C@@H]3C)CC2)n[nH]c1=S
",2.65259,0.857676083995,3.649051894893367
"CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@H]1c1ccccc1C
",2.28424,0.850058809392,3.2416409208162684
"CC(C)[C@@H](CNC(=O)c1ccc(Cl)c(Cl)c1)N1CC[NH+](C)CC1
",1.5781,0.8452592941249999,3.6990692175195656
"CCCCCC(C)(C)CNC(=O)N1CCC(OC)CC1
",3.4133,0.713147018894,2.376206145041788
"CC(C)c1c(N)nnn1CCOc1ccccc1Cl
",2.7161,0.910072995918,2.4463874050629784
"O=C(CNC(=O)N1CCCCC[C@@H]1c1ccco1)N1CCCCC1
",2.9188,0.916739321931,2.6941310397445406
"COc1cccc(NC[C@@H]2CCCN(S(C)(=O)=O)C2)c1
",1.7787,0.906515878436,2.461792767409697
"CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H](C(=O)[O-])C1
",2.4995,0.786709408777,3.0530217251161953
"CC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(CCC(C)C)CCN2C1=O
",1.0898,0.836826758109,3.4169785072101577
"O=C(Nc1nnc(C(F)(F)F)s1)NC1CCCCCC1
",3.4012,0.806473338091,2.322063322863965
"CCCCc1nc2c(s1)[C@H]([NH2+]CCC)CC(C)(C)C2
",3.4726,0.831283406345,4.272629518072323
"C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccccc1C#N
",3.09978,0.376606309901,2.896831844265778
"COc1ccc([C@@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)cc1
",1.1625,0.864468794875,3.963210539077112
"CCC(C)(C)c1ccc(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)cc1
",3.8106,0.818621557928,2.693659602187949
"CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)[C@@H]1CCCS1)C2
",3.64,0.696516762132,4.797697784684396
"CC(C)C1=NN(c2ccncn2)C(=O)[C@H]1CC[NH3+]
",0.0834,0.8407395657019999,4.15297757383435
"Cc1cc(C)c(NC(=O)CN(C)C(=O)N[C@@H]2C[C@@H]2C)c(C)c1
",2.60016,0.8954235994949999,2.9521920440930263
"COc1ncc(Cl)c(N[C@@](C)(CO)C2CC2)n1
",1.7115,0.8472545474429999,3.5028097865391783
"COc1cccc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)c1
",3.45,0.58097699097,2.628555082330488
"CC(C)[C@H](C)[NH2+]C[C@@H](c1cccc(Cl)c1)N1CCOCC1
",2.3212,0.874584401062,3.7668597514781688
"CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])c1
",-2.6066,0.505734484869,3.9551821693235913
"Cc1nc(-c2c[nH]c(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c2)cs1
",1.7536200000000002,0.897683085487,3.3550806525701766
"C[C@H]1CCN(C(=O)c2ccc3cc(Br)ccc3c2)C[C@H]1O
",3.4452,0.839622230704,2.8131976915042447
"COC(=O)[C@H](C)S[C@@H](C)c1nnnn1-c1ccccc1
",2.018,0.789095720345,3.1665202250032785
"C[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1Br)c1cccnc1
",3.825,0.8868774762360001,3.0638997622708875
"CCOc1ccc(/C=N/n2c([S-])nnc2-c2[nH]nc3c2CCC3)cc1OC
",2.3522,0.519568404102,3.353079807991868
"C[C@@H](NC(=O)CCC1CCCCC1)c1cccc(N)c1
",3.8065,0.7777283174169999,2.3944965991043197
"Cc1oc2ncnc(N3CCC[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3)c2c1C
",4.71354,0.6373562949889999,2.944569411349857
"C[S@](=O)CCCNC(=O)Cc1coc(-c2ccc(Cl)cc2)n1
",2.4223,0.7855895685100001,2.893910299073857
"Cc1cc(CC(=O)N2CCC[C@@H](c3nccn3CC[NH+](C)C)C2)on1
",0.27272,0.834752000548,3.911018445774223
"C[NH2+]Cc1csc(-c2ccc(Cl)s2)c1
",2.8232,0.849582838224,3.6823605856921375
"O=C([O-])CSc1nc2ncccc2[nH]1
",-0.2001,0.729439076928,2.9992259703075224
"C[C@H](C#N)CNC(=O)C(=O)Nc1ccc(F)cc1OC(F)F
",1.6414799999999998,0.815007415628,2.8726470278453604
"COc1cc(Cl)c(NC(=O)CCn2c(=O)c(C)nc3cc(C)c(C)cc32)c(OC)c1
",4.02116,0.616584271895,2.420883788835752
"C[C@@H](C(=O)NCC1CCCCC1)S(=O)(=O)c1nc[n-]n1
",0.2925,0.8576447265639999,3.957256503673434
"Cc1ccc(N[C@H](CC(F)(F)F)c2ccccc2)c(C)[nH+]1
",4.22314,0.8616993962720001,3.6327867444019266
"Cc1cc(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc1Br
",3.65722,0.654167663445,2.1624693618250053
"CCOc1ccccc1N1CCN(C[C@H](O)c2c(F)cccc2F)CC1
",3.2191,0.84286433102,2.5656770510275098
"CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccccc2)n(-c2ccccc2)c1=S
",1.18649,0.430835205114,3.767828089080981
"COCCS(=O)(=O)[C@@H]1Cc2ccc(OC)cc2[C@@H]1N
",0.6809,0.875702582712,3.3529458287576603
"CC[C@@H](CO)NC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1
",1.6543,0.7510205693690001,2.8363329895679232
"CCOc1ccccc1C(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
",4.1587,0.598837919472,2.222710377422437
"COc1ccc(C23OCOC2OCO3)cc1
",1.1827,0.763848598529,3.153921634104469
"C[C@@H](CC(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cccc(F)c1
",1.6538,0.699126049046,4.275952761048534
"COCCCn1ccc(NC(=O)N2CCC[C@@H](C(C)(C)C)CC2)n1
",3.5997,0.814875269103,2.8491030390884813
"Cc1c(F)cc(N)cc1S(=O)(=O)N1CCOC[C@H]1C
",1.12572,0.83859558573,2.9658578967968166
"Cn1cccc1C(=O)N[C@@H](c1ccccc1)C(F)(F)F
",3.0585,0.911293340406,2.660949775401706
"Cc1noc(C)c1[C@@H](C)NC(=O)N(CC(=O)[O-])C(C)C
",0.5223399999999999,0.865464876134,3.576206736133281
"COC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3cc(F)c(F)cc3[nH]2)CC1
",2.7333,0.6458078808659999,2.893174868075325
"CCN(CCC#N)C(=O)Nc1ccccc1CN1C[C@H](C)O[C@@H](C)C1
",3.06328,0.850882224645,3.1032026438104614
"C[C@H](c1ccco1)N(C(=O)NC[C@H](c1ccccc1)[NH+](C)C)C1CC1
",2.4004,0.8119815088500001,3.9749940723818895
"CN(C)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1
",2.0641,0.618380805986,4.005148075604444
"Cc1ccc(N)cc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1
",0.74152,0.8227666294399999,2.379667911930147
"CCN(CC)C(=O)Cn1c(CNC(=O)c2ccccc2F)nc2ccccc21
",2.9738,0.6764591038150001,2.1069380217804827
"COc1ccc(C(=O)c2c(C)c(C#N)c(=O)n([C@@H](C)c3ccccc3)c2[O-])cc1
",2.9509,0.621568745972,3.0776878001328924
"COc1cccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1OC(C)C
",4.7189,0.645899838338,2.13707596183802
"CSc1cccc(NC(=O)N2CCn3cccc3[C@H]2Cc2ccccc2)c1
",5.0415,0.62025293597,2.785469344344527
"CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccccc2I)cc1
",4.8057,0.589236900308,1.9350464010118067
"C[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1c(F)cccc1F
",2.9762,0.866168110372,3.732908593810589
"Cc1cn2c(/C=C(\C[NH2+]C(C)C)C(C)C)c(C)nc2s1
",3.0238400000000003,0.892978786377,3.9707568210324626
"CN(C)S(=O)(=O)c1c[nH]c(C(=O)[O-])c1
",-1.3715,0.714151142546,3.0283536626152143
"COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(C)n(O)c(=O)c21
",2.3833,0.7445556775229999,3.1970457098109346
"CCNC(=O)c1cc(N(C)C)nc2c(C)cccc12
",2.35892,0.91855496496,2.2053658074298426
"C[C@H](C(=O)NC[C@H]1CCCN(c2ncccn2)C1)c1c(F)cccc1F
",2.8911,0.8835992934100001,3.124559334875917
"O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccco3)o2)CC1
",2.7308,0.728597292254,2.288763986440077
"COC1CCC(CC(=O)NNc2ncccc2[N+](=O)[O-])CC1
",2.0282,0.6178632492230001,2.5190667815043746
"CC(C)c1ccc(S(=O)(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1
",4.2321,0.7042205983600001,2.0074261230544703
"O=C1CN(c2ccc([N+](=O)[O-])cc2)[C@H]2CCCC[C@@H]2N1
",1.8422,0.66419958594,3.1367986662988256
"CCc1ccccc1N/C(=N\C(=O)c1ccc(C)c(C)c1)NC[C@H]1CCCO1
",4.24274,0.578116019531,2.853730038658945
"COc1ccc(CCNS(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)cc1OC
",1.91104,0.6270381195629999,2.5658954567505763
"O=C1C(=O)N(CC[NH2+]C2CC2)c2c(F)cccc21
",0.0808,0.7892424928120001,3.443107425991915
"CCS[C@H](C)C(=O)Nc1c(F)cccc1F
",3.0449,0.872954470978,2.551589292242646
"CC[C@@H](C)n1ncc(C(=O)NCc2ccccc2)c1C1CC1
",3.6615,0.8605014515620001,2.654706825128448
"C[C@@H]1CC(C(=O)NNc2ccc(F)cc2)C[C@@H](C)O1
",2.4724,0.825696163944,3.0518882425122644
"Cc1ncc([C@@H](C)[NH2+][C@@H]2COc3ccccc32)c(C)n1
",1.85154,0.931869806776,4.0720189092138055
"Cc1nc2c(c(=O)[nH]1)CN(C[C@H]1CCOc3ccccc3C1)C2
",2.03532,0.926245712226,3.175738136660128
"O=C(COc1cccc(F)c1)N1CCC(c2n[nH]c3nccnc23)CC1
",2.277,0.777647667465,2.6201222020142687
"COc1ccccc1C[NH+](C)CC(=O)N[C@]1(C)CCS(=O)(=O)C1
",-0.5967,0.754861510183,4.115180191596663
"CCc1ccc(Nc2ncnc(NNS(=O)(=O)c3ccc(C)cc3)c2N)cc1
",2.9786200000000003,0.446863321176,2.2689643119460143
"COc1cc(NC(=O)c2ccco2)c(C(=O)NCc2ccc(F)cc2)cc1OC
",3.6182,0.618295939494,1.998814452478072
"CS(=O)(=O)NC[C@H]1CCCCN1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
",3.2412,0.713209584105,2.8971307644545843
"COc1cc(/C=C/c2ccc3ccccc3n2)cc(O)c1O
",3.825,0.698141873661,2.2117958846592853
"O=C1O[C@H](Nc2nnc(SCc3ccccc3)s2)c2ccccc21
",4.1115,0.528044736077,2.7713560265886845
"NC(=O)CC[C@H]1CCC[NH+](C2CCSCC2)C1
",0.4424,0.7838778306,4.879136827778926
"O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1nc2ccc(F)cc2s1
",5.00699,0.298600103797,2.32066312039472
"N=C1NC(=O)/C(=C\c2cc(/N=N\c3ccccc3Cl)ccc2O)S1
",4.59967,0.5275980805899999,3.0798321252569867
"Cn1cc(Cl)c(C(=O)N2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)n1
",1.4568,0.850896364434,3.120227264117185
"Cc1nc(CN(C)[C@@H](C)c2ccccc2F)sc1C
",4.09204,0.8057675584819999,2.7492869256864796
"O=C(Nc1cccnc1N1CCCC1)[C@@H]1CC=CCC1
",2.9766,0.851144490573,2.7052532861282668
"CC(C)(C(=O)N1CCN(CCCSCC#N)CC1)c1ccccc1
",2.75528,0.7092108470399999,2.4428703605511046
"O=C(Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)C(=O)CO2)c1ccccc1
",4.5135,0.662609051562,2.0371715149278184
"O=C([O-])c1cc(Br)cc2c1OCC2
",0.7475,0.7418342368809999,3.038093596162672
"CN(C)C(=O)c1ccccc1-c1cccc(O)c1
",2.761,0.872984130615,1.7492658875303777
"C[C@@H](OC(=O)c1cccc(=O)n1C)c1ccc(Cl)s1
",3.0182,0.809495868891,3.035518878349201
"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CC[NH2+]CC2)cc1
",1.56502,0.625777220465,2.8960498569140154
"CCSC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
",4.73233,0.692299250468,2.951117912974217
"C[C@H]1CCN(C(=O)Cc2ccccc2[N-]S(C)(=O)=O)C[C@H]1O
",1.4232,0.91588922531,3.92734124833706
"O=C(NCc1ccc(Cl)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1
",3.6889,0.6321176844609999,2.1508023544165127
"CCSCCC(=O)NNc1c(C)cc(C)cc1C
",3.19816,0.604352490284,2.3691297117062007
"O=[S@@](Cc1ccc(Cl)nc1)Cc1coc(-c2ccc(F)cc2)n1
",3.978,0.630326381003,3.0849134732638235
"CC(C)C[C@@H](C)Oc1cc(CNC(=O)[C@@H]2CCC[NH+](C)C2)ccn1
",1.4359,0.801288406664,4.286499336184649
"CC(C)[C@@H](Cc1ccc(F)cc1)N(C)c1ncnc2c1c(Br)nn2C
",3.9684,0.621338823209,3.2382874174638943
"COc1ccc([C@@H](O)[C@H](C)N[C@@H](C)c2cnc(C)s2)cc1
",3.23282,0.846579199641,3.3444606376024515
"CCNC(=O)NC(=O)[C@H](C)[NH+](CC)CC(C)(C)O
",-1.1037,0.514659039968,4.402476293730845
"C#CCn1cc(CN(C)C(=O)c2sc(C(C)(C)c3ccccc3)nc2C)cn1
",3.87932,0.5790066754609999,2.8712974854910662
"C[NH+](C)CCn1ccc(NC(=O)N[C@@H]2[C@@H](CO)[C@H]3CC[C@@H]2C3)n1
",-0.4439,0.594615522278,5.341874415689984
"CC(=O)Cc1nsc(NC(=O)c2ccccc2Br)n1
",2.6844,0.925001267904,2.3321487983866347
"O=C(Nc1cccc(N2CCCCC2)c1)N1CCN(C(=O)c2ccco2)CC1
",3.2598,0.8702161545479999,2.0896801525425883
"C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
",4.695,0.531447420203,2.746983611168256
"Cc1nc([C@H]2CCC[NH2+]2)cc(N2CCCC2)n1
",0.78352,0.834495813065,4.059760729682991
"C[C@@H](NC(=O)N1CCC[C@H]1CO)c1noc(-c2ccccc2)n1
",1.9639,0.904417960915,3.0462538179702903
"Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)c1
",3.71692,0.483381171927,2.175519378982189
"C[NH+](C)CC(=O)N1CCN(C(=O)CCCSc2ccccc2)CC1
",0.3742,0.58362877442,2.8499493198271217
"CCN(CC)C(=O)c1cc(-c2cnc(C(C)(C)C)nc2)nc2cc(C)ccc12
",4.779719999999998,0.628433474614,2.453033119088237
"CCCC(=O)Nc1cccc(NC(=O)NCCC(N)=O)c1C
",1.73052,0.619552099681,1.9488302802636817
"CCc1cc(CNC(=O)N(C2CC2)[C@H]2CCCc3ccccc32)on1
",3.9886,0.8645414631389999,3.048156230172924
"CC1CCC(NC(=O)[C@@H](C)[S@@](=O)Cc2noc(Cc3ccccc3)n2)CC1
",2.9925,0.77875182645,3.372786959881431
"O=C([O-])[C@H]1CS[C@H](c2cc(F)ccc2F)N1
",0.4183,0.83629870535,3.79047161125388
"C[NH2+]C1CCC([NH+](C)[C@@H](C)C2CC2)CC1
",-0.196,0.6653514890950001,5.893152041849151
"Cc1cc(C[NH2+]Cc2c(C)noc2C)ccc1Br
",2.62596,0.940154752751,3.3568320413765296
"CS(=O)(=O)N1CCC(C(=O)OCc2ccc(-n3cccn3)cc2)CC1
",1.5871,0.7603969709999999,2.1988746381268047
"COc1cc(Br)c(NC(=O)C(=O)NC[C@@H]2CC=CCC2)cc1OC
",2.8773,0.587329080759,2.839183406482281
"CCc1nc(Oc2ccc(C(=O)[O-])cc2)cc(C(C)C)n1
",2.3182,0.843531477511,2.722415503721294
"CSC[C@@H](C)NC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
",1.8061,0.7159810704899999,3.9291785082288566
"COC(=O)CCNC(=O)C(=O)Nc1ccc(C)cc1F
",0.75192,0.640863587015,1.9182824620581036
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCOC[C@H]1C
",3.30342,0.827991305034,2.901752459277807
"CC(C)Oc1ccc(N[C@H](C)C(=O)Nc2ccccc2Cl)cn1
",3.9613,0.810618144059,2.4871639977393456
"Cc1cc(F)c(C(=O)[O-])cc1F
",0.63672,0.632867734114,2.7529430502415853
"CCS(=O)(=O)NCCNC(=O)Nc1nc(-c2ccccc2)cs1
",1.8709,0.6651295252970001,2.148803678299279
"CNC(=O)c1ccc(/C=C/C(=O)N2c3ccccc3C[C@H]2C(=O)OC)cc1
",2.1903,0.668557605858,2.6962853080610234
"Cc1sc(Br)cc1S(=O)(=O)N1CCC[C@H]1C
",2.99202,0.8300483162800001,2.9104719398276178
"C[NH+](Cc1nnc(-c2ccc(Cl)cc2Cl)o1)[C@@H]1CCc2ccccc21
",3.7456,0.7336939238689999,3.864555665788483
"C[C@H]1OCC[C@@H]1NS(=O)(=O)c1c[nH]c2nccc(Cl)c12
",1.672,0.909527527595,3.7339183019263547
"CCNC(=O)c1cccc(NC(=O)N[C@H]2CCCn3nc(CC)nc32)c1
",2.2468,0.76642146235,2.941156676807136
"CN(CC1CCCCC1)C(=O)c1cn(C2C[NH2+]C2)nn1
",0.0485,0.869432724559,3.3413327994400204
"COc1ccc(-n2cccc2)cc1N
",2.0681,0.7359256462549999,2.0508371241536767
"CC(=O)c1ccc(CC(N)=O)s1
",0.9785,0.720059626109,2.3134891575616834
"CCCN(CCC)c1nc(C)nc2nc(Cl)[nH]c12
",2.94112,0.8387988101989999,2.9479218875303768
"CC[C@@H]1CCC[C@H]([NH2+]C[C@@H]2CSc3ccccc32)C1
",3.4081,0.873438003619,4.4374114040445525
"[NH3+][C@@H](C1CCCCC1)C1(N2CCOCC2)CCCC1
",1.8222,0.8529476707729999,3.7656805858724467
"CC(C)(C)C1CCC([C@@H]([NH3+])c2cscc2Br)CC1
",4.6461,0.780960120091,3.962753347774696
"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)c1cncn1-c1ccccc1
",1.3899,0.700957588169,3.448014231068792
"CCN(C)S(=O)(=O)N[C@@H](CO)c1ccc(Cl)c(F)c1
",1.2986,0.841300212604,2.983684629828492
"CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)CCc1cnn(-c2ccccc2)c1
",2.7346,0.90656341733,3.5556516087845917
"COc1ccc2cc(COC(=O)[C@@H]3CCCN3C(=O)c3ccco3)ccc2c1
",3.7894,0.612091190089,2.6055516412230464
"O=C(CCCN1C(=O)c2ccccc2C1=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
",2.2627,0.7667155359700001,4.645477748977791
"COc1cc(OC)cc(N2CC[C@H]([NH+](C)Cc3ccccc3O)C2=O)c1
",1.2296,0.826089025323,3.8339819959985775
"CC[C@H](CNC(=O)c1ccc(=O)n(C)c1)Oc1cccc(C(F)(F)F)c1
",2.9915,0.8441244276950001,2.806510025171752
"O=C(N[C@H](c1cccs1)C1CCCC1)c1ccc2c(c1)OCO2
",4.1381,0.8818086031929999,2.670901441178261
"CN1C[C@H](NC(=O)CCc2cc(F)ccc2F)CC1=O
",1.2443,0.913825682163,2.6732099152618454
"C[C@H](CCCO)NC(=O)N(C)[C@H](C)c1ccc(F)cc1
",2.6891,0.838984527043,2.8701811224391762
"CC[S@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1cccc2c1OCCCO2
",1.9911,0.897878328083,4.4845139974761565
"CN(C(=O)CCn1c(=O)oc2ccccc21)C1(C#N)CCC1
",1.88928,0.868576185148,2.6321041894692283
"C[NH+](C)CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
",0.28466,0.450418674604,3.620797846673488
"O=C(NCc1ccsc1)NC[C@@H](O)c1ccco1
",1.8739,0.778052026135,2.819623526497073
"COC[C@H](N)c1ccncn1
",0.1228,0.68743410936,3.0582413724771342
"O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccc2ccccc2c1
",2.8197,0.425329407642,3.0255442911577486
"O=C(Nc1ccc(Cl)cc1)NC(C1CC1)C1CC1
",3.6501,0.8336753769959999,2.0165908106072994
"CCCCN(C(=O)COc1ccc(Cl)c(C)c1)[C@@H]1CCS(=O)(=O)C1
",2.84302,0.731549163847,2.7459113993849016
"Cc1c(Cl)cccc1NCC(=O)N/N=C/c1ccco1
",2.80362,0.653226737753,2.2176032447841507
"CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)[O-]
",1.7487,0.859190812041,3.120810274259961
"CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
",1.5538,0.872793673936,2.2455186811105428
"Cc1c(/C([O-])=N/S(=O)(=O)c2ccc(OC(C)C)cc2)cnn1C
",1.01152,0.6079395024700001,2.8082611129242068
"Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)c(C)n1
",2.43574,0.842820223478,1.9606064010118052
"Cc1cc(=O)[nH]c(-c2ccc(NCCC[NH+]3CCCCC3)nc2)n1
",1.01112,0.7017334530580001,3.759147529264744
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccccc3)CC2)cc1
",2.82182,0.545534681278,1.9183183528418244
"CCO[C@H](C)c1nc(CN(C)C(=O)[C@@H]2CCCN2C(=O)C2CC2)cs1
",2.6,0.743013546479,3.322530164116242
"Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCC[NH+]4CCCCCC4)c(=O)c32)c1
",2.59144,0.420738813256,3.3619152455579773
"Cc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
",2.70382,0.4793734584610001,1.9546271748088275
"O=C1CC[C@@H](C(=O)Nc2ccc(OC3CCCC3)c(Cl)c2)N1
",2.8785,0.888344376438,2.6513165379962267
"COCc1cc(=O)[nH]c2cc(NC(=O)CCc3ccccc3)ccc12
",3.2458,0.714114916611,1.989601236176643
"CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(F)cc2)C1=O
",4.4705,0.494143042887,2.2315624192042645
"Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCCC(C)C)CC3)cc1
",1.49692,0.711329750649,3.100922794111674
"CC(C)CCO[C@H]1CC[NH+](Cc2cc(=O)c([O-])co2)C1
",-0.0667,0.8165239068119999,5.168046049179101
"CNC(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)c(C)c1
",2.65532,0.853231914243,1.8501603313075008
"O=C(CC1CCC1)NCCOc1cccc2ccccc12
",3.525,0.804605145927,1.818868336699509
"CNC(=O)c1cccc(NC(=O)C(=O)N[C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)c1C
",2.23402,0.71601834424,4.3460459891470515
"CCc1ccc(NC(=O)NCC(=O)NC(C)(C)C)cc1
",2.2852,0.791384982155,1.8282183594940005
"O=C1CN(C(=O)NCC(c2ccccc2)c2ccccc2)CCN1
",1.9599,0.908415003571,2.110276320473534
"CN(Cc1ccccc1)C(=O)[C@H]1CC(=O)N(c2ccccc2)C1
",2.6981,0.867273992908,2.248163123613472
"Cn1c(Cl)cnc1COC(=O)c1cc(Cl)c2c(c1)OCCO2
",2.8551,0.7963695727879999,2.5720886177326623
"CCc1csc(CNC(=O)c2cnc(C(C)C)[nH]c2=O)n1
",1.8422,0.887929991492,2.5634903047823023
"C[C@@](O)(CNS(=O)(=O)c1ccccc1Cl)c1cccs1
",2.5875,0.882377278589,2.861258306870237
"COc1ccc(C)cc1N1C[C@@H](C(=O)NCC(C)(C)OC)CC1=O
",1.89772,0.867947075783,2.769253271359082
"CN(Cc1ccccc1N1CCCC1)C(=O)NCCN1CCOCC1
",1.7604,0.859023605029,2.160844492235652
"Cc1ccccc1N[C@H](C(=O)NC1CC1)c1ccc(F)cc1
",3.56592,0.8643474825480001,2.3156748152028896
"O=C(c1ccccc1-n1cncn1)N1C[C@@H]2C[NH2+]C[C@]2(C(=O)[O-])C1
",-2.3474,0.719496820132,4.407630126578447
"Cc1ccccc1[C@@H]1CCCN1CC1=NC(=O)[C@H]2SC=CC2=N1
",3.14072,0.8458513494140001,4.00870651601851
"Cc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)cn1
",2.08514,0.673557437631,2.1238595110329115
"Cn1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(=O)N=C2[O-])c2ccccc21
",3.1407,0.633843036283,2.853496002323851
"O=C(NCCc1ccccc1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O
",3.5346,0.550977975301,2.2297460062011254
"Cc1nc2ccc(NC(=O)C(=O)N3CCO[C@H](c4ccccc4F)C3)cc2o1
",2.81392,0.683646325361,2.9595752309666365
"COc1ccc([C@H]2CCCN2C(=O)C[NH+]2CCS[C@H](C(C)C)C2)cc1
",2.015,0.873323366645,4.370838093074949
"O=C(COc1ccccc1)NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1
",0.3999,0.6979576901729999,3.906085407520102
"C[C@H](CC(=O)NCc1ccc([S@@](C)=O)cc1)Cc1ccc(Cl)cc1
",3.9625,0.7809383681640001,2.8755143575972646
"C/C=C(\C)C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1
",3.2952,0.563744459885,3.4365518794168617
"C[C@H](C(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1)n1nc(-n2cccn2)ccc1=O
",1.379,0.523693175083,3.0290722736038815
"CCc1nn(C)cc1CNC(=O)c1cnc2ccccn2c1=O
",0.9204,0.788270477346,2.5303291220862607
"CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCl)c2C#N)C1
",4.728280000000002,0.754067869391,3.0933418127215013
"Cc1ccc2nc(CN3CCc4c(cnc(C)c4C#N)C3)[nH]c2c1C
",3.31314,0.768175806609,2.8442653206836863
"C[C@H]1CC[C@](C#N)([C@]2(O)CCC[NH+](C)CC2)C1
",0.74608,0.7186705116709999,5.684689206502213
"COC(=O)c1ccc2c([O-])nc(/C(Cl)=C/c3ccccc3Cl)nc2c1
",3.8803,0.629626485076,2.847798708704115
"CC[C@H](C)CN(C)C(=O)c1cc(Cl)cc(Br)c1O
",3.9262,0.875775726481,2.8176965656510435
"COc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc(OC)c1OC
",3.3456,0.687166135611,2.2598494677395866
"COc1ccccc1-c1noc([C@@H](C)NC(=O)N(C)[C@H](C)C2CC2)n1
",3.2461,0.8559376777750001,3.1594585922098872
"C[C@]1(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O
",3.3892,0.7371210193009999,3.05224633442678
"Cc1c(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cnn1C(C)C
",0.80882,0.8795630460230001,2.291909027766243
"Cc1ccc(Cl)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1
",2.25852,0.926061376407,1.880795847152818
"CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(O)cc1
",3.6981,0.334264757132,2.6005679924405847
"CC(C)C[NH+]1CCC(NC(=O)c2cc(C(C)C)no2)CC1
",1.2311,0.8688315355959999,3.845493753058165
"OC[C@@H]([NH2+][C@H]1CCOc2ccc(F)cc21)c1ccc(Cl)c(F)c1
",2.7388,0.894064914225,3.98552328542591
"C#Cc1cccc(N(CC)C(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1
",3.2778,0.778940068747,2.8983658455575405
"O=C(C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1)N1CCCC1
",3.2835,0.651223026505,2.3431543332859306
"COc1ccc(NC(=O)Cn2cc(C(=O)c3ccncc3)c(=O)c3ccc(F)cc32)cc1Cl
",4.0673,0.417505257918,2.3348216905594104
"CCOc1ccc2nc(NCc3ccc(C)s3)sc2c1
",4.67702,0.710124352333,2.1888096945956814
"Cc1cccc(/C=C/C(=O)NCC(C)(C)C[C@H](C)O)c1
",2.92152,0.7774336322069999,2.8538701483620788
"CN(C(=O)Cn1ncc2c1-c1ccccc1OC2)c1ccc(F)cc1
",3.2446,0.725246246917,2.3988416207920267
"CC(C)c1ccccc1NC(=O)c1c(F)cccc1F
",4.3405,0.8494865516689999,1.7687199911956348
"COCCNC(=O)c1nc2c(=O)n(Cc3cccc(Cl)c3)c3cc(C)ccc3n2n1
",2.43052,0.478943105198,2.5041270644123976
"CN(C)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
",2.6408,0.804297391849,2.8612327172712924
"C=CCCC[C@@H](Cc1ccc(F)cc1)C(=O)[O-]
",2.0906,0.538251903837,2.9976256265733348
"O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccncc1
",1.8038,0.904722788578,1.9555918645623416
"Cc1c(F)cc(N)cc1S(=O)(=O)N1CCC[C@H](C)[C@@H]1C
",2.52542,0.852344043486,3.2061414514183726
"CC(=O)Nc1cc(C(F)(F)F)ccc1N(C)C1CCCCC1
",4.4327,0.856261137724,2.248735664879064
"CC(C)NC(=S)N(Cc1ccccc1)Cc1ccccc1Cl
",4.6251,0.7682789205320001,1.9384037542090875
"CN(CCC#N)c1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1
",5.09388,0.686602331494,2.441825342298418
"C[C@@H]1CC[C@H]([NH2+][C@H](C)C(=O)OC(C)(C)C)C1
",1.4686,0.750702430615,4.4945787930112235
"CC(C)c1nccc(C[NH+]2CCC(c3nc4ccccc4n3C)CC2)n1
",2.4492,0.7859034373299999,3.5792682586944284
"C[C@H]([NH2+][C@H]1CCOC1=O)C(=O)N1CCOCC1
",-1.8874,0.624968183391,4.201720049913934
"COc1ccc(-c2cc(N3CCN(C(=O)C(C)C)CC3)ncn2)cc1
",2.4568,0.855162568435,2.0804373683543247
"CCOCc1cc(CN2CCc3nc([C@H]4CCC[NH2+]4)ncc3C2)ccc1OC
",1.9783,0.796316987206,3.7724802215857736
"CC[C@@H](Br)C(=O)NCc1ccccc1Cl
",3.1297,0.836966604818,2.404595289160424
"Cc1ccc(N2CCN(C3=NC(=O)/C(=C/c4cccc([N+](=O)[O-])c4)S3)CC2)cc1Cl
",4.34912,0.382441180903,2.432869869842264
"C[S@](=O)c1cccc(NC(=O)CNC(=O)c2ccc3c(c2)CCC3)c1
",2.2812,0.864629373084,2.643549323347356
"COC1CCN(C(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1
",3.6396,0.822267516334,2.7942848259583286
"CC(C)c1cc(C(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)on1
",2.5515,0.660334160527,2.6214784525684927
"Cc1ccc(C)c([C@H](O)CN2CCN(CC(=O)NC(C)C)CC2)c1
",1.47904,0.836053897334,2.544569441342944
"O=C(c1cc(Cl)sc1Cl)N1CCN(Cc2nc(-c3cccs3)no2)CC1
",4.1244,0.600701567831,2.4909513356175057
"COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccnc3)oc12
",1.7927,0.335419629365,3.696055582546064
"O=C(Nc1ccccc1F)OC[C@H]1CCC[NH+]2CCCC[C@@H]12
",2.2216,0.90142814976,4.332365316333167
"CCOCc1nnc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)s1
",3.7874,0.7721900943459999,2.6798678438931933
"COc1ccc(NC(=O)C(=O)NCC[C@H](O)C(C)(C)C)cc1
",1.547,0.726851881875,2.49981000046596
"Cc1cccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
",2.81802,0.664032283951,2.393397728469134
"CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1
",4.0997,0.459524490606,2.4678975497562434
"Cc1csc([C@@H](NC(=O)N2CCOc3ccccc3C2)C2CC2)n1
",3.50682,0.906751982992,2.97790644347125
"CC(C)OCCS(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1O
",0.9891,0.8328376917579999,3.2134369732550265
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2cccc(OC(F)(F)F)c2)C1
",0.7055,0.7047832906029999,3.8451822494988894
"COC[C@H](C)N1CC[NH+](CCC(=O)Nc2ccccc2)CC1
",0.2506,0.777393281345,3.7239143401940265
"C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CC[C@H](C[NH+]3CCCCC3)C2)C1
",1.2701,0.8470500149719999,4.659082900491474
"CC1(C)Cc2cccc(C[NH+]3CCOC[C@H](CO)C3)c2O1
",0.4237,0.8667456995139999,4.53267381927478
"COc1ccccc1[C@@H](C#N)NC(=O)c1cc(C(C)C)no1
",2.80128,0.91093158643,2.9267373991023327
"CC[C@H](CCCl)CNS(=O)(=O)c1ccc(C)cc1
",2.92842,0.777698691993,2.583001071479563
"C[C@@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)c1ccncc1
",2.3848,0.913470990892,2.929273665919476
"COc1ccccc1C[C@@H](C)N(C)C(=O)CCn1c(=O)oc2ccccc21
",3.0828,0.635000780321,2.7289421906521163
"CC[NH+](CCNC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1)C(C)C
",-0.1906,0.734367805028,4.188374698931658
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCC2(CC1)OCCO2
",1.6147,0.8519519417270001,4.341652482235407
"CCS[C@@H]1CCCC[C@H]1NC(=O)N(C)CC1CC1
",3.1021,0.821804488871,3.3799679325268333
"CNc1nc([C@@H]2CCC[NH+](C)C2)[nH+]c2c1CCN(S(=O)(=O)c1ccc(C)c(C)c1)C2
",0.69334,0.759745061635,4.804692473339042
"Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=O)Nc3ccccc3F)cc12
",2.46264,0.582945881858,3.057699611978228
"C[C@H]1CN(CCC2CC[NH+](Cc3cnnn3C)CC2)C[C@H](C)O1
",0.1093,0.858136920374,4.7034747969912685
"CCO[C@@H]1CCC[NH+](Cc2cc(F)cc(Br)c2)C1
",2.172,0.901456483063,4.503922683658054
"CC[C@](C)(C[NH3+])[C@]1(O)CCOC1
",-0.204,0.642586216165,5.045987817942754
"O=[N+]([O-])c1cc(C[NH2+]Cc2cccnc2)ccc1Br
",2.0159,0.6790584214640001,3.2259027896783636
"C[C@@H]1CCCN1C(=O)CC[NH+]1CCCN(S(C)(=O)=O)CC1
",-1.0624,0.7557416636750001,4.3627534213967945
"Cc1cc(C)cc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)c1
",4.10194,0.874729880273,2.307168990503161
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]3c3cccs3)ccc2O1
",0.5966,0.7186844796490001,4.38082426566298
"C/C=C(\C=C\C(=O)NC1(c2noc(C)n2)CCCCCC1)CC
",3.95622,0.489562835104,3.1461613114353724
"Cc1ccc([N+](=O)[O-])c(N2CC[NH+](CC3CC3)CC2)c1
",1.01812,0.668821841336,3.5968663448419878
"C[C@H](CC(=O)Nc1ccn(CCS(C)(=O)=O)n1)c1cccc(F)c1
",2.1991,0.829734555748,2.855067343440848
"Cc1nc2c(s1)[C@H](N(C)C(=O)[C@@H]1COc3ccc(F)cc3C1)CCC2
",3.67772,0.7981740078749999,3.624244696124345
"C[C@H]1CN(C(=O)c2cccnc2OCC(F)F)C[C@H](c2ccccc2)O1
",3.3277,0.803972353097,3.1681709772875597
"Cc1ccccc1-c1cc(NC(=O)CSc2nccn2C)n(C)n1
",2.85982,0.719500974021,2.3035821252569875
"COc1ccc(COc2ccc(CBr)nc2)cc1C#N
",3.4357800000000003,0.7704383855850001,2.3462097225169436
"Cc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1O)C2
",2.51992,0.694947117687,3.0467390822140645
"CC(C)COc1ccc(NC(=O)C(=O)N[C@@H]2CC=CCC2)cc1Cl
",3.5382,0.615337821138,2.8102304788129366
"CC(C)CN1CCN(C(=O)c2ccnc(-n3cnnc3)c2)[C@@H](C)C1=O
",0.9912,0.838994274965,3.224600021381716
"CC(C)[C@H]1CCC[NH+]1Cc1nnc(-c2ccc(Br)o2)o1
",2.2954,0.928785608052,4.679158180468863
"CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1
",4.54204,0.518939107167,2.119724750581055
"NOC(=O)[C@@H]1[C@H](c2ccccc2)C1(c1ccccc1)c1ccccc1
",3.8032,0.718203024743,3.030224606778998
"O=C1[NH+]=c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3Cl)cc2=[NH+]1
",-1.4672,0.4347667153,3.9567040023480473
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1c(O)cc(Cl)cc1Cl
",4.1873,0.807462481161,2.0216303570557628
"CC[C@H](C(=O)Nc1cccc(OC)c1)n1c(C(=O)OC)cc2ccsc21
",4.0878,0.637231344343,2.909951106220744
"CCNc1ncc(CN2C(=O)[C@H](C)Oc3ccccc32)s1
",2.889,0.935785749943,2.8980528451976824
"C=CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccc(O)cc1
",3.5772,0.667212448304,2.551301031414768
"COC(=O)c1sccc1NC(=O)[C@@H]1CC=CCC1
",2.8295,0.670449273086,2.8272062797167035
"CCCS(=O)(=O)[N-]c1cccc(NC(=O)C2CC2)c1
",2.7801,0.865381507775,3.1289229080215595
"C[C@@H](C(=O)N1CCOCC1)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
",3.3732,0.788365658755,2.681258587413252
"C[C@H]1CCCCN1C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
",3.99789,0.369828439064,3.1122827309666365
"Cc1nc(NC(=O)c2cccc(Cl)c2)ccc1I
",3.90032,0.785779696522,2.052075733684223
"C[C@H](NC(=O)N(C)Cc1ccccc1Br)[C@@H]1CCCO1
",3.158,0.901356416698,3.0148009942340472
"O=C(Nc1ccc(-n2cccn2)c(Cl)c1)C(=O)N1CCCC1
",2.0866,0.865752077521,2.203312368175768
"CC(C)(C)c1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
",5.0137,0.6498219850370001,2.206963460956473
"Cc1c(NCC(C)(C)CCC#N)cccc1C(=O)N1CCOCC1
",3.2093,0.856974825889,2.4662215525548863
"CC[NH+]1CCC[C@@H]1CNC(=O)c1ccc(N2CCCCCC2)nc1
",1.259,0.86396634127,3.9420826731622975
"Cc1nn(C)c(Oc2cccnc2)c1C[NH2+][C@@H]1CCCc2ccc(F)cc21
",3.19592,0.742272006633,3.7155550682603375
"Cc1nn(C)c(C)c1[C@@H]1CCCN1c1ncccc1C#N
",2.64512,0.8458476553659999,3.0505469521077213
"CC[C@H](CSC)N(C)C(=O)C[C@H]1COC(=O)C1
",1.5396,0.685185732096,3.851735810783501
"Cc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(NC(=O)Nc3cccc(F)c3)c2)c1
",4.86702,0.497702361493,2.0892676041025737
"COc1ccc(NC(=O)C(=O)N[C@H](c2ccccc2)C(C)C)cc1
",3.1472,0.818200980472,2.249628641843934
"O=C(c1c[nH]c2ncccc12)N1CC[C@H]1c1ccc(Cl)cc1
",3.8035,0.758382270461,2.656880755029192
"CC[C@@H]1CO[C@@H](C)CN1[C@@H]1CCC[C@](NC)(C(N)=O)C1
",0.8718,0.815694147326,4.208773563632919
"C[NH+](CCNS(C)(=O)=O)Cc1ccc(-c2nc3ccccc3s2)o1
",1.1202,0.66550236522,3.756307141877702
"N#Cc1ccc(OC2CCC([NH2+]Cc3cc(-c4ccccc4)[nH]n3)CC2)nc1
",2.79698,0.6896751733059999,3.4117534204736
"C1CCC([NH2+]CC[NH2+]C2CCCCC2)CC1
",0.7786,0.6604506011460001,4.478991037637705
"COc1cc(C(=O)N2CC[C@@H](C)C[C@@H]2C)cc(OC)c1OC(F)F
",3.5658,0.800193869208,3.0362290975071837
"C/C=C/C(=O)Nc1cccc(C)c1C
",2.8180400000000003,0.707279083537,1.917266010793352
"COC(=O)c1ccccc1NC(=O)c1cc(-c2ccco2)nc2ccccc12
",4.5337,0.508896078874,1.9939613908165088
"Cc1cccc(C)c1NC(=O)[C@H](C)c1ccsc1
",4.10714,0.849519828235,2.563893266142042
"CCCN(Cn1c(=O)oc2cc(Cl)ccc21)[C@H]1CCS(=O)(=O)C1
",2.1045,0.821310386445,3.1378575073547315
"CC1CCC(C[NH2+][C@H]2CCc3cc(N)ccc32)CC1
",2.6458,0.802390608747,3.8263240424159033
"O=C(NCc1ccccc1Oc1cnccn1)N[C@@H]1CCC[C@H]1CO
",2.2291,0.749863164727,3.1245320883385355
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ncc(-n2cncn2)c1O
",2.0856,0.5794226332069999,2.8076677690249845
"Cc1cnccc1CC[NH2+][C@H]1CCC[C@H]1c1ccc(F)cc1
",2.97132,0.894669538442,3.864828748337058
"C=CCNC(=O)N1CCN(S(=O)(=O)C2CC2)CC1
",-0.0082,0.7537584758679999,2.456640229759575
"Cc1ccccc1OCC[NH2+]Cc1cnn(C(C)(C)C)c1
",2.08892,0.83067531013,3.2837896439002265
"C=C[C@H](C)NC(=O)C(=O)Nc1cn(C)nc1CC
",0.6117,0.618320789275,3.4703896507574266
"O=C(NCc1ncc(-c2ccccc2)o1)NOC1CCCC1
",3.015,0.823408457488,2.4577650139914904
"O=C(C[C@@H](O)c1cccc(F)c1)/N=c1\[nH]ncn1Cc1ccccc1
",1.9496,0.748752862694,3.2101639224806164
"C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21
",3.2956,0.4340416556600001,2.6548751779314816
"CC(=O)Nc1cccc(C(=O)N2CC[C@](O)(C(F)(F)F)C2)c1
",1.7843,0.880015677202,2.7911096093316696
"O=C(NCC[C@@H]1C=c2ccc(F)cc2=[NH+]C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
",-0.9326,0.631135434019,3.5849291521441344
"CS[C@H](CO)[C@H](C)NC(=O)NC[C@H](C)c1ccc(F)cc1F
",2.4799,0.718181565703,3.7008340622588523
"CCCn1c(N)c(C(=O)C[NH+]2CCC[C@@H](C)C2)c(=O)[nH]c1=O
",-0.9737,0.6391863884610001,4.427916632952443
"CCOC(=O)c1c(C)[nH]c(C)c1C=O
",1.62074,0.593642297553,2.4810660326775853
"CS[C@H]1CC[C@@H](NC(=O)Cc2csc(-c3nc[nH]n3)n2)C1
",1.871,0.883053944002,4.004971662906556
"CO[C@@H]1CCCN(C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)C1
",2.6543,0.8467457948129999,2.558128441041404
"Cc1ccsc1CN(C)C(=O)NCCc1nc2ccccc2[nH]1
",3.31692,0.7411830332449999,2.3538642484983097
"Cc1cc(/N=C(\[S-])Nc2cccnc2)ccc1Br
",3.79902,0.5035161178149999,2.977998231421779
"O=C(Nc1cccc(F)c1)[C@H]1CCCN(C(=O)c2ccccc2F)C1
",3.4557,0.907244103501,2.262821045990909
"COC(=O)C(C)(C)[C@H]1CCCN(C(=O)NCC[S@@](=O)C(C)(C)C)C1
",2.1544,0.765048679275,3.7024072885469135
"O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)Nc1cccc(Cl)c1
",3.5154,0.619431656662,2.174467402824522
"COc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1OCC(F)(F)F
",2.9368,0.8219182367899999,2.5998619369070823
"CC(=O)Nc1cc(C(=O)N[C@H]2CCCC[C@@H]2C)ccc1C
",3.26192,0.881843022217,2.5332444028291548
"CCCC[C@@H](C(=O)[O-])[C@H](O)c1ccc(Br)cc1F
",2.1779,0.8771800519580001,3.515625624834524
"COc1ccccc1NC(=O)Nc1nc(Cc2nc(-c3ncccn3)no2)cs1
",3.2265,0.488953735764,2.4686477269510902
"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N[C@@H](C)c1ccc(-c2cccnc2)cc1
",4.14454,0.6654581540010001,3.094115108049051
"Cc1nc(N2CCCCC2)cc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)n1
",2.56442,0.730840318239,2.378444711471221
"CC(C)N(C)C(=O)[C@@H]1CN(C(=O)c2ccco2)C[C@@H]1c1cccc(C(F)(F)F)c1
",4.021,0.7404778124339999,3.26035043681953
"[NH3+]C[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1
",3.3672,0.865846122317,2.8377475373752983
"C/C(NC[C@@H]1CCCO1)=C1\C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1
",3.6192,0.786938054982,2.8356268548982615
"C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12
",3.1197,0.490163419319,2.278345410197941
"CNC(=O)CC[NH+]1C[C@@H]2CCCC[C@@]21c1ccccc1
",1.1067,0.857401181804,4.388041565877371
"CC(C)CC(=O)N[C@@H](C(=O)Nc1ccc2oc(=O)ccc2c1)C(C)C
",2.9184,0.78192418098,2.5725780627521093
"N#Cc1ccc(NCC(=O)NCC[C@H](O)c2ccccc2)cc1
",2.21008,0.7338494170890001,2.4226750117253597
"O=C(Nc1cccc(OCCn2cccn2)c1)c1cc(-c2ccco2)on1
",3.4624,0.52787362242,2.3723307695303313
"COc1ncccc1CNC(=O)N(C)C[C@@H](C)O
",0.6124,0.821057596335,2.7312199097841146
"Cc1ccc(F)c(NC(=O)CCC(=O)c2ccc(F)cc2F)c1
",4.01392,0.815620982007,1.9019353773694365
"CCOc1ccc(-n2c(-c3ccccc3)c(CC)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
",3.3037,0.410443454065,2.5919417898149923
"Cc1c([C@H](C#N)NCCN=[N+]=[N-])cnn1C
",1.1931,0.352206424946,3.7414966511627954
"Cc1nnnn1-c1cccc(NC(=O)c2ccc(COc3ccccc3)o2)c1
",3.39502,0.5439904008950001,2.165698914268665
"CC[C@H](C)NC(=O)c1cc(-c2ccc(F)cc2)no1
",3.009,0.911329815442,2.4266367749663718
"CCNC(=O)c1ccc(NCc2ncccc2C)nn1
",1.54182,0.8699976360959999,2.3087182245412343
"C=CCSC1=NC(=O)[C@H]2C(=N1)OC(N)=C(C#N)[C@H]2C(C)C
",1.81278,0.806843708548,4.522144305104739
"CC1CCC(N2C[C@H](C(=O)Oc3cc(F)ccc3[N+](=O)[O-])CC2=O)CC1
",3.0665,0.35024747972099995,2.9182517911522483
"CC(C)Cc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)s1
",4.2911,0.598194833963,2.4344815989449984
"CN(Cc1ccncc1)C(=O)CNC(=O)NCc1ccc(F)cc1
",1.6785,0.853021396728,2.008247736116715
"COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CSc1ccccn1
",0.6986,0.662608003952,3.053639673251311
"C[NH+](Cc1ccc(F)cc1)Cc1cc(=O)c([O-])co1
",0.0674,0.872115629787,4.367995555808173
"CCn1c(S[C@@H]2C[C@@H](C)OC2=O)nnc1-c1ccccc1
",2.7611,0.8084040208550001,3.0955676654286246
"CCc1nc(NC(=O)c2c[nH]c3cccc(F)c23)sc1C
",3.88662,0.7458989499240001,2.412345576103617
"CCC1(CNC(=O)c2scnc2C2CC2)CCC1
",3.3306,0.8699406761299999,2.9134588106072985
"CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)cc1
",4.4023,0.6144636332419999,2.0362905661780246
"CN(Cc1cnn(C)c1)C(=O)c1ccccc1Cn1cccn1
",1.9371,0.727686557201,2.3237908219248826
"C=CCN(Cc1ccccc1)C(=O)NC[C@H]1CCC[NH+]1CC
",1.4514,0.7424916865189999,4.158620918666728
"CCCOc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1
",1.2807,0.65795402096,4.255165045035442
"Cc1csc([C@@H](C)NC(=O)[C@@H]2CC(=O)N(C)C2)n1
",1.10702,0.903641490529,3.1712668336257326
"O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1
",3.7424,0.8777331216700001,2.1012185330197592
"O=C(NC1CC[NH+](Cc2ccc(F)c(F)c2)CC1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",2.8357,0.668041974326,4.992639881525047
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",2.1106,0.89792612219,3.1722920560870667
"CC(C)C[C@@H]1CCCCC[NH+]1Cc1cnn2c1NCCC2
",2.0723,0.8943198614,4.873459178669481
"CC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",3.7685,0.5318711801789999,2.5465610823973925
"Cc1c(Cl)cccc1NC(=O)CNC(=O)CCCc1nc2ccccc2s1
",4.3357199999999985,0.5925096135279999,2.0842758119878724
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1ccccc1=O
",2.0263400000000003,0.743072839496,2.1271109863451567
"COc1ccc(CNC(=O)Nc2cccn(C)c2=O)cn1
",1.1106,0.893759339495,2.154851703874151
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",3.7938,0.5256909842149999,3.1722484061280936
"CC(=O)C(C(C)=O)[C@@H](Nc1ccccc1)c1ccccc1
",3.634,0.8009175047020001,2.482037956019063
"CN(C)c1cc[nH+]cc1NCc1cc(C(N)=O)cs1
",1.3392,0.8754912468189999,3.6590178840179854
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",4.68002,0.623096244994,2.78997262636088
"COc1ccccc1/C(C)=C/C(=O)N1CCC[C@H]1C(N)=O
",1.5748,0.862529515458,2.6780586276910507
"CCC(=O)Nc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1
",1.0859,0.71130119758,2.1999521224564607
"CCOC(=O)c1sc2cccc(F)c2c1CN1C(=O)N[C@](C)(c2ccco2)C1=O
",3.7773,0.490112605318,3.1223235479961406
"CCCOc1ccc([C@H]2C[NH+]=C(N)N2C(C)C)cc1
",0.6358,0.833404962694,3.555717471628201
"COc1ccc(N([C@@H]2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
",2.1094,0.515698858589,3.08737235384376
"Cc1cccc(NC(=S)N(Cc2ccco2)C[C@H]2CCCO2)c1Cl
",4.61942,0.7487467116300001,2.8686241692237586
"Cc1ccc(NC(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)s1
",2.57742,0.878558591595,3.2072547637466933
"Cc1cnc(CCN(C)Cc2c(Cl)nc3ccccn23)s1
",3.4271199999999995,0.707045779116,2.8116713127398634
"C[C@@H](c1ccccc1)[C@@H](O)[C@]1(C[NH3+])CCOC1
",0.7996,0.825378638558,4.13085830060235
"CCn1ccc(NC(=O)c2cc(=O)c3ccc(OC)cc3o2)n1
",2.2703,0.7998302819580001,2.2736555126188045
"CC1CCC(N2C[C@H](C(=O)Nc3ccccc3C(N)=O)CC2=O)CC1
",2.1512,0.880188430044,2.6020769444586382
"CCOc1cc(Nn2c(C)ccc2C)nc(C)n1
",2.47726,0.8993355457359999,2.7723249644534533
"Cc1ccc(C(=O)N2CCc3cc(F)ccc3[C@@H]2C)cc1S(N)(=O)=O
",2.54102,0.8898075256910001,2.6848072482724703
"O=C(Cc1ccccc1)N1CCC[C@H]1/C([O-])=N/S(=O)(=O)c1cccs1
",1.4293,0.588210657224,3.1410572323397723
"O=C([O-])CCCc1nc2cc(Cl)ccc2[nH]1
",1.2889,0.881244576918,2.6877638599637166
"CCOC(=O)Cn1c(=O)c2c3c(sc2n(CC[NH+]2CCCCC2)c1=O)CCC3
",0.3453,0.718474477082,3.63361985235497
"CCNC(=O)c1cccc(CNc2cc(C)nc3ncnn23)c1
",1.79452,0.755743561574,2.300017395351457
"CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)CC1
",3.3262400000000003,0.6803783466619999,2.4412573811544807
"CCCC[C@@H](NC(N)=O)C(=O)Nc1nc(C)c(-c2ccccc2)s1
",3.28412,0.7052269399719999,2.5969191125672424
"COc1ccc(N/C=C/C=C/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
",5.1214,0.375734880053,2.503346006201124
"COC(=O)c1ccccc1C[NH+](CC(C)(C)O)C(C)C
",1.0374,0.776087018652,3.7199712610858326
"CCN[C@H](C[NH+](C)C)c1cc(Cl)cnc1N
",0.1123,0.7067333747490001,4.1321792743535575
"C[C@@H](CCn1cncn1)[NH2+][C@@H]1CC(=O)N(CC(F)(F)F)C1
",-0.2167,0.816455284514,4.497383394871597
"COc1cccc(-c2nn(-c3cc4c(cc3C(N)=O)OCO4)cc2C(=O)[O-])c1
",0.7390000000000001,0.70272526494,2.7586203976324786
"C[C@@H](COc1ccc(F)cc1)NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",0.9578,0.740574514978,3.9554105782740887
"C[C@@H]1CCCC[C@H]1n1c(=O)[nH]c2ccsc2c1=O
",2.5025,0.859021929835,3.283004131621855
"CCC[NH2+][C@@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1
",0.6345,0.718048459056,5.670920247301615
"Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1
",3.1583,0.468929701396,2.208610855276099
"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)Nc1c(F)cc(F)cc1F
",2.9561,0.8670350760259999,3.15685131898549
"COc1ccccc1[C@H]1CCCN1C(=O)CCN1C(=O)c2ccccc2C1=O
",3.045,0.741798304876,2.498401384812791
"CN(C)/C=N/c1nc(O)c2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c2n1
",-0.606,0.523264882959,4.185897116735626
"O=C([O-])c1c(C(=O)N2CCc3ccccc32)cccc1[N+](=O)[O-]
",1.1612,0.632581126855,2.522996984512295
"CC1(C)C[C@H](NC(=O)CCc2[nH]nc3c2CCCC3)C2=CNN(c3ccccc3)[C@@H]2C1
",3.8032,0.668235198916,4.038253133214238
"C[C@@H](CCN1CCOCC1)NC(=O)[C@@H](C)Oc1cccc(C#N)c1
",1.5525799999999998,0.828002865976,2.9336726408416784
"Cc1nc(CC(=O)N2CCC(C(=O)N(C)C)CC2)cs1
",1.32082,0.854355876355,2.2239286625243047
"N#CC1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCCCC1
",2.01538,0.6831085574690001,2.280285971410832
"COc1ccc(OCCNc2ccccc2C(=O)[O-])cc1
",1.5496,0.789168241399,2.102872851201401
"CCC(=O)N[C@@H](CCSC)C(=O)Nc1ccc(C)cc1
",2.58142,0.8104120428749999,2.3171296355415656
"C[NH+](C)Cc1ccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)cc1
",0.2875,0.7336483618709999,3.1348373150470383
"Cn1ncnc1CNC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1
",1.3764,0.928151627953,3.0005453771718207
"O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)C2CC2)CC1
",1.1655,0.7815116687360001,1.957606123781343
"C[NH+]1CC=C(c2ccc(OC[C@@H]3CCC[NH+]4CCCC[C@@H]34)cc2)CC1
",1.2146,0.852065941652,5.414374984384104
"COc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1
",3.9861,0.436913776012,2.3331363371782596
"CN1C(=O)C[C@H](C(=O)NCc2cscn2)[C@@H]1c1cccc(Cl)c1
",2.6323,0.919520145554,3.2553325161951423
"CCC[C@H](C)N1C[C@H](c2nc(-c3ccccc3OC)no2)CC1=O
",3.2497,0.800402211516,3.0919423240995965
"Cn1ccnc1Sc1ccc(N)c(N)n1
",1.1307,0.804160162202,2.7290419100127075
"Cc1cc(C)n(CCNC(=O)CCSc2ccccc2)n1
",2.79854,0.795136474681,2.0682320819706312
"C[C@H](N[C@H](C)C(=O)N1CCCC[C@@H]1C)c1ccc2[nH]c(=O)[nH]c2c1
",2.2963,0.8057969384129999,3.3498731593763815
"C[C@H]1OCC[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
",1.9538,0.908800862864,3.1342779497712163
"O=[N+]([O-])c1cccc(Cn2nnc(-c3ccccc3)n2)c1
",2.2966,0.541527009221,2.0020416027776946
"Cc1cc(C)cc(CSC[C@H](C)/C(N)=N/O)c1
",2.91914,0.363313027218,2.9835880474087446
"C[C@H](NC(=O)N(CC(=O)[O-])C(C)(C)C)c1nncn1C
",-0.5639,0.829295881073,3.641446085245708
"C[C@@H]1CCC[C@@H](Nc2ncc([N+](=O)[O-])cc2Br)[C@@H]1C
",3.9889,0.649235353345,3.4558124818129374
"Cc1cc(OCC(=O)NCCn2cnc(-c3ccccc3)cc2=O)ccc1Cl
",3.06732,0.656714889045,2.1553300446626618
"Cc1ccccc1-n1ncc(C(=O)Nc2nccn(C)c2=O)c1C
",1.83514,0.802486713526,2.2751322299372045
"C[C@H](C(=O)NCC1CCCCC1)[S@](=O)Cc1coc(-c2cccs2)n1
",3.7368,0.7713621645890001,3.520496050403868
"C[C@H]1CCC[C@H](OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1
",3.2707,0.749500236046,3.06250295758376
"CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccccn4c3=O)n2C)cc1
",2.65562,0.330729697311,2.483340300981247
"COc1c(C)cnc(COc2cccc(N)c2C)c1C
",3.17666,0.855970874742,2.291243627559268
"COC(=O)[C@]1(N)CC[C@@H](Oc2ccc([N+](=O)[O-])cc2F)C1
",1.5357,0.518073622245,3.3768706208942127
"CC[C@H]1CO[C@H](C)CN1[C@@H]1CC[C@H]([NH2+]C)C1
",0.6,0.779209788186,4.956463865967435
"C[C@@H](c1nc(-c2cccs2)no1)N1CC[NH+](Cc2cccc3cn[nH]c23)CC1
",2.1361,0.543503816735,4.108249818547732
"O=C(CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)Nc1ccc(F)cc1
",2.0708,0.667114026383,2.6923897791652696
"CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cnc2ccccc2n1
",3.42912,0.7138381223610001,2.067061626173686
"COCC[S@@](=O)CC(=O)N[C@H](C)c1ccc2ccccc2c1
",2.4121,0.8526111372490001,2.9804321912650984
"Cc1cc2cc(C(F)(F)F)nc-2n(CC2(O)CCN(S(=O)(=O)N(C)C)CC2)c1
",1.94842,0.824863344062,3.124530006201125
"Cc1ccc(Nc2nnc(SCCNS(C)(=O)=O)s2)cc1C
",2.5398400000000003,0.583399970801,2.3489162953960907
"COC(=O)c1cc(F)ccc1C[NH+]1CCSC(C)(C)C1
",1.5226,0.866679149536,4.206525439737369
"COCc1ccccc1C(=O)N1CCC[C@@H](C(=O)[O-])C1
",0.4351,0.8165273969399999,2.8293043058712346
"CC(=O)NCNS(=O)(=O)C(F)(F)F
",-0.4808,0.655188209293,2.8148484038549815
"O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc3cc[nH]c23)CC1
",3.6588,0.7390370600660001,2.018832930759208
"CCc1ccc(OCC[NH2+][C@H](C)CC)cc1
",1.9897,0.705154783113,3.427346930883074
"Cc1ccccc1/C=C1/SC(=S)N(CN2CCCCC2)C1=O
",3.63962,0.606427945124,2.2511343461977464
"N#CCCCSc1nnc(-c2ccco2)o1
",2.72548,0.5826000645220001,2.591046020356515
"COc1ccc2cc(C(=O)N(Cc3ccccc3)C(C)C)[nH]c2c1
",4.2273,0.7333466724429999,2.0437386863429587
"CCSCC[NH+]1CCN(CCO)CC1
",-1.0677,0.5864054438440001,4.378704431845984
"Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)/C=C/c1ccccc1
",2.9184400000000004,0.704070419735,2.608836261671353
"Cc1nc(C[C@H]2CCC[NH+](Cc3ccc4c(c3)CC(C)(C)O4)C2)no1
",2.12912,0.928234696035,4.49633643501925
"Cc1csc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)n1
",3.33512,0.843420315063,2.8442569738104755
"CC(C)C1(C(=O)O[C@@H](C)C(=O)OC(C)(C)C)CC[NH2+]CC1
",1.2594,0.802942104894,4.276921236806073
"CSc1cc(C(=O)CSc2nc(C)c(C)o2)ccc1NC(C)=O
",3.94674,0.6067881458259999,2.5299573553914168
"O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1C[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1
",-1.5935,0.752867789489,5.454010027301557
"CCC[NH2+][C@@H](C1CCC(C)CC1)[C@H]1C[NH+](C)CCN1C
",-0.0166,0.749497942516,5.545867266900483
"CCNc1scc(-c2ccc(Cl)cc2)[n+]1N=C1CCCCCC1
",5.3461,0.565795283792,3.017871116257416
"COc1ccccc1Oc1ccc(NC(=O)C(=O)N[C@@H]2C[C@H]2C)cc1
",2.9506,0.813004092789,2.6418468196346367
"COC(=O)c1cn(C(=O)c2ccc3c(c2)OCO3)c2ccccc12
",2.8451,0.6736357123360001,2.169536482919783
"CCO[C@@H](C)c1noc(CNc2cccc(C(=O)N3CCOCC3)c2)n1
",2.2516,0.81159168374,2.8814377911522517
"CCOc1cc(C)ccc1NC(=O)CSc1ccccc1F
",4.26362,0.775551643551,1.834986384482041
"N#C/C(=C\[NH+]=c1\ccc2c(C(F)(F)F)cc(O)oc-2c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
",3.68648,0.25085234007,3.6578197968764568
"CCn1cc[nH+]c1[C@H](F)C(=O)[O-]
",-0.9174,0.620662685762,5.419344151557965
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Cl)s1
",1.9247,0.861530551362,4.58716675145738
"O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2C(=O)[O-])C3=O)cc1
",1.0065,0.592052979451,2.7233850217491793
"CC[C@H](C)[C@@H](C)[NH2+][C@@H](C)[C@H](O)c1ccc(OC)cc1
",2.1151,0.7969040732189999,4.013442705184343
"CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NC2CCCCC2)cc1
",4.1622,0.594124765514,2.7796692545398365
"CCN(C(=O)N1C[C@@H](C)[C@H](C(=O)OC)C1)C(C)(C)C(=O)[O-]
",-0.3023,0.687999322,3.9469268961978567
"O=c1[nH]c(=O)n(Cc2ccc3c(c2)OCCCO3)c2ncc3c(c12)CCCCC3
",2.5633,0.67506578458,2.5991143332859323
"Fc1ccc(-c2n[nH]cc2C[NH2+]Cc2csc(-c3ccccc3)n2)c(F)c1
",3.742,0.517499788285,3.293940956969473
"C[C@@H](CCc1ccccc1)CC(=O)NC1(C(N)=O)CCCC1
",2.5597,0.8105162955230001,2.7258559566420963
"C[NH+](C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1cc(F)ccc1O
",1.5964,0.8359676331270001,2.9807068922852387
"C[C@H](NC(=O)c1nccnc1N)c1cccc(N2CCCC2)c1
",2.15,0.906735845894,2.607443543193892
"O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3CN2C(=S)N1C[C@@H]1CCCO1
",-1.6999,0.6910360111689999,4.752304440334231
"CO[C@@H](C)C(=O)/N=c1\[nH]nc2cc(C)ccn12
",0.43302,0.836118434982,3.7847883106977216
"Cc1ccccc1/N=C(\N/N=C1/C(=O)Nc2ccc(I)cc21)c1ccccn1
",4.01892,0.247724105332,2.9179853224404404
"CCOC(=O)[C@H]1CCC[NH+](Cc2nnc(-c3cccs3)o2)C1
",1.1561,0.8471627531010001,4.2598443733370575
"Cc1cnccc1NC(=O)C/C=C/c1ccc(F)cc1
",3.57112,0.89992116717,2.1555554715047998
"O=C(c1ccccc1F)N1CCN(C(=O)C2(c3ccccc3)CCC2)CC1
",3.232,0.8236808082699999,2.057833254545315
"COc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccccc2F)C1=O
",3.3684,0.8520064630419999,2.0682644736575497
"Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(N2CCOCC2)n1
",1.97582,0.5055607063359999,2.45887431309972
"C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc5c(c4)OCO5)cc2)N3)C1
",2.1209,0.408075345854,4.114474801933039
"CCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(OC)cc1
",2.4849,0.757748942115,2.2797130387610984
"CO[C@@H](CNCc1c[nH+]c2cc(C)ccn12)c1ccc(F)cc1
",2.67822,0.7566148834299999,3.7996015851519354
"COc1ccc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)cc1
",3.4936800000000003,0.470030403502,1.877056359668145
"C[C@@H](c1ccccc1)N(C)C(=O)CCc1c[nH]c2ccccc12
",4.3201,0.7173668278219999,2.3789987879491363
"O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)Nc1ccc2c(c1)OCCO2
",4.5131,0.429726513586,2.3432090644509884
"O=C(CSc1nnc(C[NH+]2CCOCC2)n1-c1ccccc1)Nc1nc2ccccc2s1
",2.0229,0.4066597485540001,3.1894555075781232
"O=Cc1ccc(N2CCOCCOCCOCCOCC2)cc1
",1.3855,0.774849279788,2.723384472852469
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)oc2ccccc23)cc1
",4.66212,0.487154743028,1.979368589943196
"[O-]c1nc2cc(Cl)c(O)cc2o1
",1.2604,0.6771574915,3.2493429600092365
"CCNC(=O)CN(CC)c1ccc(C(=O)NC)n[nH+]1
",-0.7823,0.7389584903659999,3.497757819264163
"CC[C@@H](CCO)[NH2+]Cc1ccc(-c2cccc(F)c2)s1
",2.7786,0.8045146986470001,3.732671497889744
"Nc1cc(C(=O)N/N=C/c2cccc(O)c2)cc([N+](=O)[O-])c1
",1.6465,0.344606522971,2.287212386190541
"N#Cc1cccc(OCc2cccc3c2OCCO3)c1
",2.90848,0.850382393967,2.1494928488464566
"CC(C)C(=O)NC[C@H](C)Nc1ccccc1
",2.2592,0.800575643996,2.3275966511627946
"CCc1cccc(CC)c1NC(=O)CN(C)S(C)(=O)=O
",1.6413,0.8753193588860001,2.1081642714436857
"COc1ccc2cc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)c(C)nc2c1
",3.7136,0.627891406568,2.8218078234728043
"COc1ccc(NC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1C
",2.17182,0.942851949645,2.9109318006455376
"O=C(Cn1ccnc1)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1
",2.1011,0.7663793734819999,3.210709483459942
"CCOC(=O)C1=C([O-])c2cnccc2NC(=O)C1
",0.0583,0.7664892165070001,3.054966502914992
"[NH3+]Cc1ccccc1OCCN1CC[NH+]2CCC[C@@H]2C1
",-0.8298,0.772433264542,4.788847962943303
"N#C/C(=C\c1ccc(-c2ccccc2C#N)o1)c1nnc2n1CCCCC2
",4.20036,0.630668774394,2.7874784447981007
"C[C@@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)OCCO2
",2.9685,0.621084920607,2.492666035626831
"CC(C)CCOCC[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C
",-0.9077,0.617823976563,5.235784763813053
"C[C@@H]1C[C@H]1C(=O)NCc1ccc2c(c1)OCO2
",1.6875,0.870748469495,2.6709469729908584
"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1
",2.69994,0.917330240453,1.7495469530811256
"O=C(C=C1CCSCC1)NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1
",2.665,0.748613524075,3.1162714267797806
"COCCn1c(S)nnc1Cc1ccc(OC)c(OC)c1
",1.8212,0.796151707582,2.2967583531570717
"CCc1nn(C)cc1C(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1
",3.7829,0.880036912549,2.8601677753618664
"Clc1ccc(C[NH2+]Cc2ccc(Cl)o2)cn1
",2.245,0.8564443541269999,3.630627739562378
"CN(CC(C)(C)O)C(=O)Cc1ccncc1
",0.8534,0.8343628655040001,2.3659191372445765
"CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C)c(C)c2)cn3C2CC2)CC1
",3.06944,0.604326865528,3.3062047361477127
"COC(=O)[C@H](C)[C@@H](C)N[C@H](C)C[NH+]1CCCCC1
",0.2309,0.6859694178919999,5.042744016810222
"CCN1CCO[C@@H](Cn2cccc2C(C)=O)C1
",1.4114,0.7490590707610001,3.048286960452224
"CC(=O)NCCc1ccc(S(=O)(=O)/N=C(\[O-])CC(C)C)s1
",0.9203,0.601916300761,3.0885238402123885
"Cc1cc(C(=O)N2CC[C@H](C)[C@H](O)C2)nc(-c2ccc(Cl)cc2)n1
",2.9483200000000003,0.8999369375190001,3.007116883429643
"C[C@H](NC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)[C@@H](C)CO
",4.0255,0.592109064905,2.9488310604476418
"C[C@H]1CN(C[C@@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)C[C@@H](C)O1
",2.8106,0.911478068248,3.2805107082254548
"Cn1cccc1[C@H](CNC(=O)Nc1ccc(Cl)cc1)N1CCc2ccccc2C1
",4.5996,0.619153113577,2.741334475957068
"O=C([O-])c1cc(OC[C@@H]2Cc3cc(F)ccc3O2)cs1
",1.6332,0.866823522568,3.3581719027480443
"Cc1ccc([C@@H](C)NC(=O)CSc2nnc(-c3cccs3)o2)cc1C
",4.3844400000000014,0.621808792675,2.6877068531415045
"Cc1n[nH]c2ncc(NC(=O)N[C@H](C)c3ccc(-n4ccnn4)cc3)cc12
",2.72972,0.5138975737129999,3.1310822871952517
"Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1
",2.20432,0.600997476721,2.2603224690533548
"C=CCNC(=O)[C@H](C)[NH+]1C[C@@H](C)C[C@@H](C)C1
",0.2379,0.6763332973899999,5.144816781888721
"COC(=O)c1ccc(C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)s1
",3.2114,0.7025713343150001,2.6591447729681565
"CO[C@H](C)COC(=O)c1ccc2c(c1)NC(=O)CCN2C
",1.6567,0.861902096788,2.9156753385663823
"COc1cc(OC)cc([C@H]2CCN(C(=O)NCC(C)(C)C[C@H](C)O)C2)c1
",2.9998,0.772121012543,3.2478060480029125
"CC1CCC([NH+]2CCN([C@@H]3CCN(c4sccc4C#N)C3=O)CC2)CC1
",1.5042799999999998,0.8821210640230001,4.53441379115225
"CNC(=O)NCC(=O)N1C[C@H]2CCC[NH+]2C[C@@H]1C
",-1.8066,0.578263594228,4.9659987985998635
"C[NH2+][C@H](C)c1c(F)cccc1Oc1ccccc1C(C)C
",3.9956,0.852874618395,3.2359010680093534
"CN1C(=O)c2cc(C(=O)NCc3ccc(F)cc3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1
",2.252,0.5827049689079999,2.9602906410751704
"CCOC(=O)C[C@@H](C)CNC(=O)[C@H]1CN(C)CCO1
",0.0225,0.7101476066169999,3.2586428701777788
"COCCc1noc(-c2ccc(-c3ccc(N)nc3)nc2)n1
",1.9647,0.7720986358399999,2.4468904244944483
"CC(C)Oc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O
",2.7763,0.792157051202,2.3737041086381705
"Cc1cc(Br)ccc1NC(=O)[C@@H](C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
",3.90962,0.622744826945,2.739074746661972
"COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c4nonc34)CC2)cc1OC
",2.3591,0.491721848463,2.4704946434130086
"C[C@@H](OC(=O)CCc1cc(Cl)cs1)c1cccnc1
",4.0335,0.753546903355,2.99004175803362
"Cc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1-c1ccc(C(C)C)cc1
",3.5438400000000003,0.466512267999,2.4508460438595994
"CC(C)(C)n1nccc1NC(=O)C(=O)NCCc1cccc2ccccc12
",3.0887,0.690064385944,2.408533451716565
"CC(C)N1CCN(C(=O)c2ccc(OCC3CC3)nc2)CC1
",2.0366,0.838825245944,2.156279684730181
"CSc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3onc(C)c32)cc1
",5.36872,0.5389607428909999,3.6415496161961856
"NC(=O)C[C@@H]1CCCCN1C(=O)c1ccc(OCC(F)F)nc1
",1.5956,0.867296781952,2.9424752958162683
"O=C(NNc1cccc(F)c1F)c1ccccc1OC(F)F
",3.3231,0.6455556115209999,2.1414055766066813
"O=C(NCCNc1ccccc1[N+](=O)[O-])Nc1ccc(F)c(F)c1F
",3.2457,0.315935794704,2.1706271559090844
"CC(C)c1ccc(-c2nc(C[NH+](C)Cc3ncnn3C)cs2)cc1
",2.2769,0.7490078844410001,3.736629313823405
"COC(=O)/C=C/N1CC[C@H]([NH+]2CCCC2)C1
",-0.5739,0.536830720978,5.001938168341268
"CCCN1C[C@@H](C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C
",0.2894,0.875821703395,3.258056348828278
"Cc1ccccc1C(=O)N(C1CCC(C)CC1)C1CC1
",4.1783199999999985,0.775783514462,2.097570190995833
"O=C(N[C@@H]1CCSc2ccc(F)cc21)[C@H](O)c1ccccc1
",3.2124,0.899815229271,2.9508494900952997
"Cc1cc2nnc(CC3([NH3+])CCCC3)n2c(C)n1
",0.83834,0.866693181433,3.57239189658015
"CCC[NH2+][C@H](Cc1nc(C)c(C)s1)[C@H]1Cc2ccccc21
",2.98434,0.864345219303,4.165956126967087
"COC(=O)CC1(NC(=O)C[C@H](O)c2ccc(Cl)cc2)CC[NH+](C)CC1
",0.4901,0.65048005422,3.9462793907080416
"COc1cccc(C(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)c1OC
",3.53134,0.851021100935,1.970306213552208
"C[C@@]1(C[NH2+]CC(=O)[O-])CCCO1
",-2.1312,0.5603076132029999,5.212009667292231
"Cn1ccnc1[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1
",4.1752,0.7001455275149999,2.5442684999454066
"Cc1c(C(=O)N[C@H](CC(C)C)C[NH+](C)C)cnn1-c1ccccc1F
",1.60882,0.806481713803,3.4949599632045985
"Cn1cc(-c2ccc(C3CC[NH+](Cc4ccnn4C)CC3)nc2)cn1
",1.1781,0.7874023592820001,3.7662756829627315
"CCCCn1nc(C)c2c(C(=O)N[C@@H](C)c3cnn(C)c3C)cc(C3CC3)nc21
",3.95014,0.635663156902,3.0792991462867385
"Cc1ccc(C(=O)NCC(=O)N(C)[C@H]2CCC[NH+](C)C2)cc1C
",0.16874,0.8526733109710001,3.8517164553329257
"Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccccc1OC(F)F
",4.7955,0.586786932729,2.255433844872295
"CC(C)[C@H](C(=O)N1CCC(c2nnc3ccccn23)CC1)c1ccccc1
",3.8751,0.684894922512,2.842878145183416
"Cc1cc(NC(=O)C(=O)NCCCc2cccc(F)c2)ccc1Br
",3.5841199999999995,0.587912478112,1.9684337224745183
"CCOc1ccc(C2=CCN(c3cncc(-n4ccnc4C)n3)CC2)cc1
",3.66312,0.675451420996,2.6605705577484406
"Cc1ccc2nc(N(C)Cc3cc(-c4ccncc4)no3)sc2c1
",4.2911199999999985,0.533399242874,2.4227207160779294
"CC[C@](C)([NH3+])C(=O)N(C)CCS(C)(=O)=O
",-1.1,0.6932966459800001,3.92143660552369
"C[NH+](Cc1ccc2nsnc2c1)Cc1cccc2c1OCO2
",1.6349,0.801934602533,3.912323706212625
"Cc1noc([C@H]2CCCN(c3cc[nH+]c4ccc(Cl)cc34)C2)n1
",3.3827199999999995,0.708825139998,3.8323640838472683
"CCN(C)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1
",2.9286,0.782893391637,2.192785038761098
"C#Cc1cccc(NC(=O)CNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1
",4.2562,0.441659411914,2.589241069363661
"CCc1[nH+]ccn1CCC(=O)N1CCC(c2cc(C(F)(F)F)n3nc(C)cc3n2)CC1
",3.0308200000000003,0.611881178276,3.5585206797297197
"O=C(C[C@@H](O)c1ccccc1)N1CCN(CC(=O)N2CCCCCC2)CC1
",1.6569,0.859676708306,2.502827257609452
"C[C@H](CCCO)NC(=O)Cc1ccc(O)cc1
",1.2119,0.704706872048,2.337028572563515
"CCC[C@@]1(C)N=C(c2ccc(Cl)cc2)C[C@@H](c2cccc(OC)c2O)[NH2+]1
",4.0680000000000005,0.7989933510930001,3.875095589254636
"CCC(=O)N(C)c1ccccc1C(=O)N[C@H](C)c1cc(C)c(F)c(C)c1
",4.3063400000000005,0.8320631958920001,2.777257615328073
"CN1C(=O)C2=NC(N3CCN(c4ccc(O)cc4)CC3)=N[C@@H]2N(C)C1=O
",0.1747,0.794424536374,3.3525121178118926
"C[C@H]1C[NH+]=C(N2CCN(Cc3cc(Br)ccc3O)CC2)S1
",0.8442,0.821599609401,3.7606428451976828
"CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
",3.6642,0.602467601299,3.1057549865915623
"Cc1cc(C)c(NC(=O)C[NH+](C)Cc2cnn(C)c2)c(Cl)c1
",1.34374,0.8826329972079999,3.775650274259961
"Cc1cc(F)c(N)cc1S(=O)(=O)N1CCC[C@H](O)C1
",0.86172,0.803004279556,2.7665330099189895
"COc1ccc(CNC(=O)C2CC[NH+]([C@@H]3CC[C@@H](C)C3)CC2)cc1
",1.7949,0.870007422442,3.9286856449730965
"O=C(Nc1cccc(Cl)c1Cl)[C@H]1CC(=O)N(C2CCOCC2)C1
",2.9594,0.896399502887,2.716269116082543
"CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3ccc(C)cc3)=NN12
",4.88582,0.636584788512,3.540576256062748
"O=C(NCc1cc(=O)[nH]c2ccccc12)[C@H]1C[C@H]1c1ccco1
",2.541,0.776101790722,3.045733381690152
"COc1ccccc1[C@H](C)NC(=O)CN1CCN([C@@H](C)C(N)=O)CC1
",0.3638,0.7595303364,2.74481645174166
"CC(C)c1nc2cc(NC(=O)CSc3nncs3)ccc2o1
",3.5335,0.70210383778,2.508595884659284
"O=C(NCCc1cccs1)NCc1ccccc1CN1CCCC1=O
",2.9124,0.7935081605940001,2.1969222583052
"CC(C)(C)OC(=O)NC1(c2ccc3cc(O)ccc3c2)COC(C)(C)OC1
",4.0483,0.800245227563,2.832589787201845
"O=C1NC2=C(CCC/C2=C/c2ccccc2)[C@H](c2ccccc2)N1
",4.5621,0.8005947733609999,2.8277137730675577
"Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C
",4.22234,0.802082074203,2.7707130981506256
"COc1ccc(OCC(=O)NNC(=O)Cc2ccccc2C)cc1
",1.77252,0.7983424596240001,1.7695929849854917
"S=C1N=CN=C2S[C@H](c3ccccc3)C=C12
",3.1687,0.698714876974,3.938945817953451
"CCCCC/C=C/CC(=O)OC
",2.6860000000000004,0.34636560292400004,2.2439233795896563
"CC[C@@H](Nc1ccc2nnc(-c3ccccc3F)n2n1)c1noc(C)n1
",3.18502,0.580071116197,3.2056851757676363
"COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc32)cc(OC)c1OC
",3.43374,0.418081294691,2.292989878694071
"Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccc(C#N)cc2)c1=O
",2.99518,0.688736363475,2.560862216999114
"C[NH+](CCO)C1(CNc2nc(C3CC3)ns2)CCCCC1
",1.0373,0.7136244415449999,4.4526182298130665
"COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)[O-])c(=O)n2C)cc1
",-0.557,0.602378762727,3.3360345309021224
"Cc1[nH]/c(=N\S(=O)(=O)c2cnc3c(c2)c(C)nn3C)sc1-c1ccccc1
",2.93134,0.568048967094,3.009722520542475
"C[NH2+][C@H]1CC[C@@H]([C@@H]2CCOC3(CCSCC3)C2)C1
",2.0407,0.8346937215510001,5.490603593757248
"COc1ccc(OC)c2c1CN(c1nc3cc(C)nn3c3ccccc13)C[C@H]2O
",3.26172,0.569442842907,3.0927946838214924
"COc1ccc(Cn2c([O-])c(C(=O)Cc3cccc4ccccc34)c(C)c(C#N)c2=O)cc1
",3.7375,0.416095283467,2.628785958549484
"O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
",1.0632,0.6315340708380001,2.5066537468176087
"CS[C@@H](C)C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C
",2.90164,0.667268848938,2.7934422284988347
"CC[C@@H](C)NC(=O)NCCOc1cccc(F)c1
",2.3022,0.766513957569,2.2862778815266585
"CC[C@@H](Cl)CCc1cc(C)cc(F)c1
",4.08412,0.6382147833199999,2.71715976997182
"Cc1ccc(-c2nnc([S-])n2CC(=O)N2C[C@H](C)CC[C@@H]2C)cc1
",2.80632,0.7991829654449999,3.5322622336018585
"CCCc1cc(NC[C@]2([NH+](C)C)CCSC2)nc(C)n1
",1.16962,0.836983644839,4.32955980037673
"Cc1ccc(CN(C(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)C(C)C)o1
",3.5820199999999995,0.811955042579,2.8171359374059897
"O=C1CN(C(=O)c2cc3ccccc3cc2O)[C@H]2CCCC[C@H]2N1
",2.4286,0.846198267167,3.1038863138694177
"CC[C@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)C(=O)OC
",2.4115,0.828373273169,2.9969759867441983
"Cc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1
",4.48974,0.34855410568800005,2.165152101008406
"O=S(=O)(c1cccs1)N(C[C@@H]1CCOC1)C1CC1
",1.9377,0.835981255446,2.9877212118434
"O=C(N[C@H](c1ccc(F)cc1)C1CC1)N[C@@H](CO)c1ccc(Cl)cc1
",3.963,0.7028737657940001,2.8495747317225497
"C[C@@H]1O[C@@H](C)O[C@H]2c3ccccc3C[C@@H]12
",2.6813,0.643878452524,3.742811085451644
"Cn1ncnc1NC(=O)NCCC[NH+]1CCCCC1
",-0.6045,0.649406731416,4.066654258209832
"COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2F)S3)cc1
",4.8739,0.541305356447,2.2509526130637307
"CNC(=O)c1cccc(N2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)n1
",-0.0554,0.828899124628,4.777450815113553
"CCN(C(=O)c1ccc(F)c(COC)c1)[C@H](C)C(C)C
",3.4787,0.781149281674,2.7244589243659494
"C[C@@H]1O[C@@]1(c1ccccc1)c1ccc(F)cc1F
",3.6271,0.718033994037,2.972841163296064
"CCCSc1nc2ncc3c(n2n1)C[C@H](c1ccccc1)CC3=O
",3.5391,0.665034188588,3.05489257820608
"CSc1cccc(/N=C2\SCC(=O)N2C)c1
",2.6012,0.756363601407,2.7305761676560247
"Cc1cccc([C@@H](C)OC(=O)[C@@H](C)NC(=O)c2cccs2)c1
",3.47922,0.840183824913,2.8385638838982192
"Cc1ccc(NC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1S(C)(=O)=O
",0.58562,0.7645324148100001,3.851453073553417
"Cc1nc(CCC[S@](=O)C2CCCC2)cs1
",3.0754200000000003,0.801410213458,3.2851806432576574
"Cc1n[nH]c(C)c1CCC(=O)NCC1(c2ccccc2)CCCC1
",3.58734,0.8314149050390001,2.397343840779316
"C[C@@H](NCc1cnc(-c2cccnc2)s1)c1ccc(OC(F)F)cc1
",4.6573,0.635503896246,2.794856230172924
"O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1cccnc1
",2.6928,0.724932410955,2.7302407269138045
"O=c1c(Cl)c(NCc2ccc(F)cc2C(F)(F)F)cnn1-c1ccc(C(F)(F)F)cn1
",5.0697,0.523401029079,2.656600406899102
"COC(=O)C[C@@H](C)[S@](=O)Cc1nnc(-c2ccccc2)o1
",1.9369,0.762796876216,3.232780742351702
"CC1(CNC(=O)[C@@H](N)c2ccccc2)COC1
",0.8391,0.823889188768,2.7804531224816853
"CS[C@H]1CCC[C@@H](NS(=O)(=O)c2cc(C)c(C)s2)C1
",3.31744,0.909346827927,3.522579852426299
"O=C([C@H]1CCC[NH+](C2CCN(S(=O)(=O)c3cccs3)CC2)C1)N1CCCC1
",0.8185,0.8092795728829999,4.1288169299114
"O=C(CSc1ccccc1)Nc1ccc(Cc2ccncc2)cc1
",4.4032,0.650329425039,1.7910594562110358
"CCC[C@]1(COCC)CCCCC[NH2+]1
",1.6992,0.7236646017560001,4.467901348919188
"O=C(NCc1ccccc1Cl)[C@H]1CCC[NH2+]C1
",0.9296,0.839557356259,3.4920186323517517
"COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
",2.13532,0.8860013639990001,2.1557680508327284
"Fc1ccc2nc(NC[C@H]3Cc4ccccc4O3)nn2c1
",2.2840000000000003,0.802932291355,2.9965372620711315
"C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)Nc1cccc2ccccc12
",3.7987,0.6512297123399999,3.0046768196346374
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
",4.4537,0.492576702441,2.6183509683470767
"CC(C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O)C1CCC1
",2.3822,0.81936534776,2.838665307635768
"CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(N3CCCC3)[nH+]c2)cc1
",2.1484,0.875652388154,2.923381463695602
"O=C(Nc1nncs1)N[C@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1
",2.204,0.767821180157,4.3019075207091175
"C[C@@H](CS)Cn1cnc2ccc(Br)cc2c1=O
",2.7249,0.880095703443,2.950754922809015
"CCNC(=O)c1cncc(-c2ccc(F)cc2)c1
",2.6374,0.8983670624619999,1.7792253807430465
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCSc1ccc(Br)cc1
",2.6557,0.7752228978740001,4.203588629546616
"COC[C@@](C)(O)CNC(=O)CCC1CCCCC1
",1.8605,0.736403177615,2.766196650757428
"C[C@H]([NH2+]Cc1cc[nH]c1)c1ccncc1
",1.2343,0.778534010917,4.159419756156842
"Cc1cccc(C(C)(C)NC(=O)CCSc2nc(C)n[nH]2)c1
",2.9552400000000003,0.795860996657,2.799127392495709
"Cc1cc(NC(=O)CN(C)C(=O)[C@@H]([NH2+]C2CCOCC2)C(C)C)no1
",0.14692,0.7452712336409999,3.892781062948844
"O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCOCC1
",1.3013,0.848086126847,2.3912076175417862
"CC(=O)c1cccc(NC(=O)CCc2c(F)cccc2F)c1
",3.7387,0.830701332449,1.8051710242737684
"O=C(Nc1ccc(-c2nccs2)cc1)N1CCOC[C@H]1C1CC1
",3.4528,0.918201112951,2.8627220631813675
"CSCc1ccc(C(=O)N[C@H](C)c2cccc(C#N)c2)cc1
",3.91228,0.880370471845,2.406661911977084
"C[NH2+][C@H]1CC[C@H](Oc2ccc(Oc3ccccc3)cc2)C1
",2.972,0.906895965003,3.391754687761132
"CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)sc(C)c1C
",4.5171800000000015,0.62368159213,2.435134670168736
"CC[NH2+][C@H]1CCC[C@H]([C@@H]2CCc3cccnc32)C1
",2.2535,0.871342745955,4.472540580893041
"Cn1c(=O)[nH]c(N2CCCCCC2)c(Cc2ccc(C#N)cc2)c1=O
",1.91648,0.932301807653,2.5245537280509645
"CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2F)SC1=S
",1.8985,0.5665076027929999,3.3357571296074777
"Nc1nc(N)c2ccc(Cl)cc2n1
",1.4476,0.6722514581219999,2.042978211547288
"Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H]1c1cccn1C
",2.54584,0.8686565665889999,2.9787444608930014
"CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1F
",3.8855,0.556968919808,2.4431896981017585
"CC(C)Cn1cc(C(=O)N2CCNC(=O)C2)c2ccccc21
",1.8693,0.946463146859,2.2944531338616936
"COc1ccc(OC)c(CN2CCN(C(=O)COc3ccc(F)cc3)CC2)c1
",2.5661,0.728201024864,1.898068506201124
"CC[C@@H]([NH2+][C@H](C)c1ccc(N2CCCCC2)c(F)c1)c1c(C)noc1C
",4.19654,0.806674710988,3.898203492310485
"O=C1[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
",2.846,0.349792665179,3.5726758931864726
"OC[C@H]1CCCCN1c1ncccn1
",0.8278,0.767450577472,2.6460350637409515
"O=C1C[C@@H](C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c2ccc(F)cc2N1
",4.6715,0.649468107758,2.8689386275552837
"COc1ccccc1N(C[C@H]1C=c2ccc(C)cc2=[NH+]C1=O)C(=O)c1ccco1
",0.58072,0.7061524637659999,3.8374441740902596
"O=C(NC1(C(=O)[O-])CCCC1)c1ccc2[nH]nnc2c1
",-0.2496,0.827899684147,3.130040491747714
"COc1cc(C)c([C@@H](C)NC(=O)Nc2cccc(C#N)c2)cc1OC
",3.7666,0.842832042212,2.492499457597674
"C[C@H](O)C[NH+](C)C[C@@H](CS)c1ccccc1
",0.5955,0.6351303898690001,4.482496225578657
"C#CC[C@@H](C)OC(=O)c1ccc(CC)c([N+](=O)[O-])c1
",2.7258,0.351730473907,2.9329556343533785
"CCCCN(C(=O)[C@H]1Cc2ccccc2S1)[C@@H](C)CC
",4.1306,0.755209180801,3.1999413788494313
"CC[C@@H](C)[C@@H](C)NC(=O)c1ccc(Br)nc1
",3.0085,0.8548839038439999,2.9328712859977384
"O=C1NC[C@@H]2CN(Cc3ccc(Oc4cc(F)cc(F)c4)cc3)CCN12
",2.9665,0.904128753671,2.8282870219214815
"C[C@H](Sc1ccccc1)C(=O)N[C@H](C)c1ccccc1Cl
",4.698,0.773552347861,2.5142897384403597
"Cc1cc(C)c2c(c1)[C@@H](NC(=O)CNC(=O)CC(C)(C)C)CCO2
",2.79564,0.885241668542,2.919162383785116
"CCC[NH2+]C/C(C)=C/c1cc(Br)c2c(c1)OCCO2
",2.597,0.8416935699510001,3.6256617640373374
"O=C(Nc1ccccc1F)N[C@@H]1CCCNC1=O
",1.2258,0.748298976894,2.4547908951013184
"O=C(NC[C@@H]1C[C@]12CCc1ccccc12)c1ccc2[nH]ccc2c1
",3.8018,0.73518033627,3.655751003329451
"Cc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1
",4.19732,0.700442744083,2.2146652541016216
"CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1ccccc1F
",4.05237,0.681324283833,2.8011874495539324
"C[C@H](C(=O)N1CCCC1)N1CCN(CC(=O)NCC2CC2)CC1
",0.1411,0.7755226435600001,2.512751956319228
"CC(C)c1noc(CCN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)n1
",3.3356,0.7451044496860001,3.2999154232743297
"CCS(=O)(=O)NCCNC(=O)CC1CCC1
",0.2321,0.648870870752,2.2121881891229283
"Cc1nc(C)c(C[S@](=O)Cc2nnc(-c3cccc(F)c3)o2)s1
",3.39794,0.690590932286,3.2871417788044344
"C[C@@H](NC(=O)C1CCC1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1
",1.6946,0.82789559632,3.049119184228565
"O=C(Nc1cccnc1)N1CCC[C@@H](c2nncn2C2CC2)C1
",2.4195,0.944100873093,2.9455964604259144
"CC(C)N(C[C@@H]1CCCCO1)S(=O)(=O)c1c[nH]cn1
",1.3779,0.89688269035,3.5060332916572285
"COc1cccc(CNC(=O)[C@H](C)Sc2nc(C)cc(C)c2C#N)c1
",3.37572,0.78868407449,2.645828554587641
"Cn1ncc(N2CCO[C@H](CCNC(=O)C3(C)CC3)C2)cc1=O
",0.2919,0.863632707817,3.2331428438931926
"CCO[C@H](C)[C@@H](O)COC(C)C
",1.1973,0.668637241315,3.4349536212926317
"CC(C)[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](N2CCS(=O)CC2)C1
",-1.5462,0.722984594948,4.97368340682146
"Cc1ccc(S(=O)(=O)[C@H]2c3nc4ccccc4nc3N(/N=C/C3=c4ccccc4=[NH+]C3)[C@H]2N)cc1
",0.10852,0.4089278234800001,4.410504345409547
"CNC(=O)c1cccc(CS[C@@H](C)C(=O)N[C@@H](C)c2ccccc2C)c1
",3.85372,0.753460663974,2.8007166113831925
"Cc1ccccc1OCC(=O)NNC(=O)/C=C/c1ccco1
",1.82762,0.656276743252,2.1275870934504937
"O=c1[nH]c([O-])c([C@@H]2NCCC3=c4ccccc4=[NH+][C@H]32)c(=O)n1-c1ccc(Br)cc1
",-1.6704,0.458245296963,4.544595185238719
"Cc1noc(C)c1C[NH+](C)[C@@H]1CCCN(c2cnn(C)c2)C1=O
",0.23524,0.897841147676,4.350655981431829
"Cc1ccc(NC(=O)[C@H](C)[NH2+][C@H]2CCCC[C@@H]2C)c(F)c1
",2.60322,0.8779739337729999,3.9160250938358736
"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCCCn1ccc2ccccc21
",4.0147,0.458051832519,2.890151639466568
"O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@H]1CCCc2ccccc21
",1.5924,0.929496438772,4.540765339480509
"O=C(N[C@@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1cccnc1
",1.9145,0.672126468023,2.908782028755532
"Cc1ccc([C@H](C)C(=O)N2CCC[C@@H]2Cn2nnc3c(O)nc(C)nc32)cc1
",2.3384400000000003,0.7469816362999999,3.4721736831352628
"COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc2c(cc1Cl)OCCCO2
",1.6742,0.800425255915,2.6343979618380224
"COc1ccc(C[NH2+][C@@H](C)c2cnn(C)c2C)cc1CN1CCOCC1
",1.39392,0.820370262104,3.5218550136054727
"CC(C)c1ccc([C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3cn[nH]c3)C2)cc1
",3.2497,0.8884162084909999,3.2418275193219888
"COC(=O)NC(C)(C)C(=O)Nc1ccc(OCC(F)(F)F)c(C)c1
",3.00922,0.848524605007,2.3657119248691405
"CC(=O)c1cn(CC(=O)Nc2cnn(C)c2)c2ccccc12
",2.2161,0.752538881701,2.1567933323728603
"O=C([O-])c1ccc(C[C@H]2CCN(C(=O)Cc3cccc(O)c3)C2)cc1
",1.3894,0.902692422469,2.8576635161967587
"Fc1cccc(N2CCC[C@@H]2c2nnc3n2CCCCC3)n1
",2.8801,0.7939836575049999,3.0676082032540446
"CC(C)CCCNC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1
",4.5018,0.7128370212790001,2.46330074362111
"N#Cc1c(NC(=O)CCSc2ccccc2Cl)sc2c1CCCC2
",5.272880000000002,0.6968860334639999,2.33222076385624
"CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
",1.4429,0.925479146454,2.67249248324239
"CCOC(=O)C1CCN(S(=O)(=O)N2CC[C@@H](C)C[C@@H]2C)CC1
",1.6267,0.7402469182629999,3.1465958637216733
"FC(F)(F)c1cccc(-n2cnnc2Cc2nnn[n-]2)c1
",1.0191,0.726816787391,3.592859774278323
"Cc1noc(C)c1C[C@H](C)N[C@H](C)c1nc2ccc(Cl)cc2n1C
",4.11334,0.726294083608,3.2877727231123477
"Cc1nn(C)c(C[NH2+]C[C@@H]2CN3CCC[C@@H]3CO2)c1Cl
",0.30852,0.890454926818,4.380557370752266
"C[C@H]1CCCCN1Cc1cc[n+]([C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1
",4.2016,0.7666617738950001,3.1760707693873504
"CCC(C)(C)c1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1
",3.3945,0.7523598743209999,2.928459728008057
"CCC(=O)N1CCCN(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)CC1
",0.5261,0.832362174258,3.3650178235795174
"C[C@H]1CCCCN1C(=O)CS(=O)(=O)C1CCCCC1
",2.1349,0.80174566515,2.886300345358245
"CN(C)c1ccc([C@@H](O)CNC(=O)NCc2cccc3ccccc23)cc1
",3.4386,0.615430859105,2.4733331286614746
"C[C@@H](COc1ccc(F)cc1F)NC(=O)N1CCCC1(C)C
",3.3161,0.910001575554,2.886648735798424
"Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1
",4.87386,0.441105311537,2.526814640967171
"O=C(CSc1ccc2ccccc2c1)NC[C@@H]1CN2CCCC[C@@H]2CO1
",3.3014,0.805971558349,3.052352225768808
"C[C@H](CC(=O)N[C@@H]1CCCc2ccc(F)cc21)NC(=O)C1CCCCC1
",3.7944,0.81379352243,2.9537857382023205
"COc1cccc([C@@H]2C[C@H]2C(=O)NC2(c3cccc(F)c3)CCOCC2)c1
",3.7599,0.847388350236,3.180351841154005
"CCOC(=O)C1CCC([NH+]2CCN(C[C@@H]3CCCC[NH+]3C)CC2)CC1
",-0.624,0.674433163575,5.262399896557713
"Cc1nc([C@@H]2CN3CCC[C@@H]3CO2)sc1CC(=O)[O-]
",0.27962,0.81477999248,4.054778373136357
"CC1CC[NH+](C[C@H](O)CNC(=O)NCCN2c3ccccc3C[C@@H]2C)CC1
",0.4125,0.570126030329,4.209416530311001
"COC[C@@H](C)CC(=O)N1CC[C@@H](O)C1
",0.2522,0.726230393442,3.037569529474019
"C[C@H](NC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1)c1ccncc1
",3.9684,0.668203239209,2.5611603937041245
"C[C@@H]1CN(C(=O)c2ccnc(OC(C)(C)C)c2)C[C@@H](c2ccsc2)O1
",3.9226,0.804486210634,3.4429674789752966
"O=C1CCC[C@@H]1CCn1cnc([N+](=O)[O-])n1
",0.9456,0.5686260373950001,3.3214853924215357
"CCCCC1CCC(C(=O)N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)CC1
",4.345,0.6104173132,2.4174412910149865
"Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)nnn1Cc1ccc(Br)cc1
",3.7159,0.649477235122,2.150009917495323
"C[NH+](C)CCN(Cc1cccs1)C(=O)c1cnn(-c2ccccc2)n1
",1.1157,0.6991030563770001,3.2039685438689496
"C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(NC(=O)Nc3ccccc3)cc1)C2=O
",3.7698,0.5041644022940001,3.3248496506756364
"CCOC(=O)[C@H]1CCC[NH+]([C@@H](C)c2nc(-c3ccccc3)no2)C1
",1.6556,0.851492292685,4.126958009373885
"CC(=O)N(CC(=O)Nc1ccc2c(ccn2C)c1)Cc1cccnc1
",2.5605,0.776881256215,2.2708648873142376
"Cc1nnc(SCCc2ccccn2)n1Cc1ccccc1
",3.3646199999999995,0.6423930529590001,2.0546267891394194
"CC[C@@H](NC(=O)Nc1ccc(C)s1)c1ccccc1O
",4.03492,0.7669272381450001,2.799881228948159
"C[NH+](CCOc1ccccc1[N+](=O)[O-])CC(=O)N1CCOCC1
",-0.6529,0.554682516322,3.54645041785769
"Nc1nccnc1C(=O)OCC(=O)N1CCc2[nH]c3ccccc3c2C1
",1.2818,0.695121298928,2.4485913356175075
"O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@@H]1CCCO1
",3.2045,0.8112154061779999,2.6539992694281747
"O=C(c1ccc(NCC2CC2)[nH+]c1)N1CCCN(c2ncccn2)CC1
",1.4651,0.88960369375,3.1245157242814745
"N#Cc1ccc(NCC/N=C(\O)c2ncccc2O)c([N+](=O)[O-])c1
",1.98378,0.242947620311,2.7690390037603976
"CCCC(=O)N1CCC[C@H](C(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)C1
",3.4177,0.767187963732,3.0813329218142345
"Cc1sc2nc(CN3CCOCC3)nc(N3CCC[C@H](CO)C3)c2c1C
",2.34904,0.8847406421840001,2.9839768680753256
"CC[NH+](C)C[C@H]1CCN(CC(=O)NCc2cc(F)cc(F)c2)C1
",0.4375,0.7789006383470001,3.7674018948933665
"O/N=C1/C[C@@](O)(C(F)(F)F)Oc2ccc(Cl)cc21
",2.5517,0.566244003095,3.4780425353728117
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1[nH+]ccn1C
",3.56212,0.661954342297,3.3044517414638013
"COc1cc(C(=O)Nc2cccc(C)c2)cc(OC)c1C
",3.57294,0.910987573976,1.7128399069043176
"Cc1cc(NC(=O)[C@H]2CCc3nc(N4CCOCC4)ncc3C2)ccc1F
",2.50432,0.898132429553,2.867657435124245
"CC(C)[C@@H]1CC[C@H](C)CCN1C(=O)NCCC(F)(F)F
",3.795,0.817971209199,3.2542581422746863
"CN(C)C(=O)c1cc(-c2cnc(N(C)C)nc2)nc2cc(Cl)ccc12
",3.113,0.712700581477,2.3961930421967086
"Cc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1S(=O)(=O)N(C)C
",4.2770199999999985,0.743622773301,2.5828848019881505
"Cc1cc(NC(=O)C(=O)N[C@@H](C)CCc2cccn2C)c2ncccc2c1
",2.95772,0.6771274288439999,2.9553759963201336
"CCOc1cccc(CNC(=O)C(=O)Nc2cc(F)c(OC)c(F)c2)c1
",2.627,0.770418587305,2.094762181771353
"Cc1cccc(CN(C)CC[C@@H]([NH3+])c2ccccc2Cl)n1
",2.84852,0.8851607117620001,3.2048236144284505
"CC(C)(C)OC(=O)NC1C(C)(C)C([NH3+])C1(C)C
",1.5562,0.7403879269020001,3.430794054368028
"CC1CC[NH+](C[C@@H](O)CN2CCCC[C@@H]2Cn2cncn2)CC1
",-0.1917,0.7869967659639999,4.515917997074767
"COc1cccc(NC(=O)NC[C@@H](c2ccc(C)cc2)[NH+](C)C)c1OC
",2.01952,0.713028719534,3.288386406536865
"Cc1cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c2c2occ(C(C)(C)C)c12
",4.84584,0.408343392919,3.194630844973439
"COc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2cc(F)ccc2F)cc1
",3.2756,0.84061861806,2.5287475235020924
"C[C@H]1CCc2c(sc3nc(S[C@@H]4CCOC4=O)n(Cc4ccco4)c(=O)c23)C1
",3.6317,0.46520201763,3.4989190255565554
"COc1cc(OC)c(C(=S)NCc2ccccc2)cc1OC
",3.1777,0.816767572353,1.9483327864671551
"CCOc1ccc(-n2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1
",5.18027,0.534020950279,2.786188541403382
"CCn1c(S[C@H](C)C(C)=O)nc2c1c(=O)n(C)c(=O)n2C
",0.5232,0.784739907685,2.948292145896984
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C2CC2)C[C@H]1Cc1ccccc1
",2.1088,0.466978318851,3.9243508849606834
"Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3CCC(NS(C)(=O)=O)CC3)nc12
",3.15152,0.563385529473,2.402875351863392
"CCOC(=O)c1nnsc1NC(=O)c1cc2cc(C)ccc2o1
",3.02172,0.7305143738050001,2.431716814393953
"CC(C)COC[C@H](NC(=O)c1cc(C#N)cs1)c1ccco1
",3.3564800000000004,0.8331652566869999,3.2051472717785736
"O=C(CCCc1cc(F)ccc1F)OCC1CCOCC1
",3.2573,0.743916575936,2.2081959281244767
"Cc1ccc(-c2cnc(Oc3ccccc3)nc2)cc1
",4.24432,0.6790814425030001,1.790030267360148
"CN(C)S(=O)(=O)c1ccc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cc1
",2.8351,0.61924806996,2.7965174592585065
"CC(C)[NH+]1CCC[C@@H](CNC(=O)Cc2n[nH]c3ccccc23)C1
",0.9249,0.7798407401109999,4.14538248929896
"Cc1ccc(C(=O)NCCc2nc([O-])c(C)c(=O)[nH]2)c(C)c1
",0.74126,0.88460126843,2.6423818187252177
"CCCC(=CC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)CCC
",4.136,0.7378269630740001,2.730436167204603
"Cc1cc2c(cc1C)N1C(=N)/C(=C\c3coc4ccccc4c3=O)C(=O)N=C1S2
",4.27901,0.590071309972,2.9885476607332317
"CCn1nc(C)c(CN(C)[C@H]2CCN(c3cc(OC)cc(OC)c3)C2)c1C
",3.2477400000000003,0.734371210061,2.916481955834304
"O=C(CN1CCN(c2ccccc2F)C1=O)NC[C@H]1CCCO1
",1.3629,0.900324303989,2.6850197669701164
"CC(C)[C@H](Cc1ccccc1Br)[NH2+]CC1(CO)CCOCC1
",2.3687,0.773759990554,3.857519976493213
"CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Sc2ccccc2)C1
",3.4479,0.831224503817,2.5186749720254302
"COc1ccc(O)c([C@@H]2CC(=O)Nc3cc(O)c(C)cc32)c1
",2.88892,0.790030052274,2.8887807786735813
"COc1nn(C)cc1C(=O)N(C)CC(=O)Nc1ccccc1SC
",1.8613,0.811821805393,2.3707439928012057
"CCc1[nH]nc2c1[C@@H](c1ccc(C)o1)C(C#N)=C(N)O2
",2.0917,0.873286902583,3.415876833343764
"O=C(CCSc1nnc(C2CC2)n1C1CC1)Nc1ccccc1F
",3.7504,0.753267363012,2.2203789578361715
"C[C@@H]1CC[C@@H](CO)C[NH+]1Cc1cnc(-c2cccs2)s1
",2.0473,0.911113595123,4.6724033695908975
"CC(C)[C@@H]([NH2+][C@@H](C)c1ccc(S(=O)(=O)N(C)C)cc1)c1cccnc1
",2.3536,0.82286762927,3.7117134712183466
"O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1nc2ccc(F)cc2s1
",1.7746,0.7090828139059999,3.1002665655381185
"CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1cccc(F)c1)O[C@H](C)C2
",3.9869,0.791118910989,2.9502787294021613
"Cc1ccc(NC(=O)C(=O)NCCS(C)(=O)=O)c(C)c1
",0.40274,0.8041773907909999,1.9847584659284472
"COc1ccc(CN(c2ccncc2)S(=O)(=O)c2ccc(F)cc2F)cc1
",3.7639,0.6241029587870001,2.1530591602185893
"C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(Cl)cccc2Cl)o1
",3.936,0.7302983104299999,3.0864713404496884
"C[C@H]1CC(C(=O)Nc2ccc3c(c2)CC(=O)N3)C[C@H](C)O1
",2.3233,0.8785097396259999,3.17100342814049
"C[NH2+][C@@H](C)c1ccc(N(C)Cc2cnn(C)c2)cc1O
",1.0163,0.8681855853139999,3.71473522994716
"CC1=CC(C)=N[C@@H]1C(=O)N1CCC[C@H](c2nc(SCc3ccccn3)ncc2C)C1
",3.96772,0.520985008549,3.855469473083484
"CCN(CC)c1ccc(CNC(=O)N2CCC[C@@H](C)C2)c[nH+]1
",2.2884,0.908801071816,3.681593425624726
"Cc1cc([C@@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)c(C)s1
",3.85704,0.7957906565360001,2.805227822979118
"CCc1nn(C)cc1NC(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1
",3.3451,0.7788321371100001,3.061864304695044
"Cc1nc(C(F)(F)F)ccc1C(=O)NC[C@H](c1ccccc1)[NH+]1CCC(C)CC1
",3.19472,0.789399734313,3.8080141462867374
"N/C(=N/OCCn1cc[nH+]c1)c1ccc(N2CCCCC2)cc1
",1.6296,0.384463814024,3.281593392883336
"CCNC(=O)NNC(=O)OC(C)(C)C
",0.7452,0.559232815365,2.1763613549229093
"COc1ccccc1C[C@H]([NH3+])Cc1ccc(O)cc1
",1.7965,0.8649194764139999,2.862464834956697
"CC[C@H]1CCC[C@@]2(C1)C(=N)NC(=O)N2CCOC
",1.97427,0.8085121545370001,4.342749157292344
"COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)[nH]n1
",3.42402,0.7008952604369999,1.9857706294594148
"O=C(CCSc1nnc(NN=C2CCCCC2)[nH]1)Nc1ccccc1Cl
",4.311,0.461709697819,2.8488096514069814
"Cc1cc([O-])c(C(=O)/C=C/c2ccncc2)c(=O)o1
",1.31292,0.617254808503,2.979892775164576
"CC(C)CN(CC(C)C)c1ncnc(N2CCCC[C@H]2C)c1[N+](=O)[O-]
",3.882,0.5312742999660001,3.1449027233855933
"CSCCCNC(=O)[C@H]1CCC[NH+](C2CCN(C3Cc4ccccc4C3)CC2)C1
",1.7824,0.670407601669,4.1964116362009385
"Cc1cc(C(=O)NC[C@@H](O)Cc2ccccc2)no1
",1.31642,0.859258100609,2.4303725272643892
"CN(CCc1ccccn1)C(=O)NCC1(C)Cc2ccccc2C1
",3.0706,0.907982223005,2.566762569876305
"C[C@H](CNC(=O)N1CC[C@H](c2ccccc2)C1)c1ccsc1
",4.0507,0.873891237234,2.936173700260136
"C[C@H]1CCC[C@@H](C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)C1
",3.4846800000000004,0.844532283415,3.447105009177152
"COc1ccccc1OCCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
",4.0078,0.756299582518,2.813039584356165
"COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
",2.2932,0.845227290201,3.0952936010092302
"COc1ccc(O)c(C(=O)Nc2ccccc2C(C)C)c1
",3.7765,0.8717463234839999,1.7514300925807118
"NC(=O)C1CCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1
",1.5819,0.895385295643,2.4378241692237594
"O=C([O-])c1cc(N2C(=O)C[C@H](Nc3ccccc3O)C2=O)ccc1O
",0.2053,0.548288174567,3.1246265478986768
"[NH3+][C@]1(CO)CC[C@@H]([NH+]2CCC3(CCCCC3)CC2)C1
",0.1411,0.672670121758,5.873864800699072
"Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)n3C)c2C)no1
",3.55606,0.34721576878,2.589111450601901
"N#C[C@@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc([O-])c2ccccc2n1
",3.25028,0.438540060006,3.5568441877362615
"CO[C@@H](CNC(=O)NCC1([O-])CCC1)c1cccc(Cl)c1
",1.6097,0.845325592303,3.347544038831634
"CC(C)CCO[C@H]1CC[NH+](CC(=O)Nc2cc(Cl)ccc2C#N)C1
",1.87008,0.793622014086,4.207811946575451
"NC(=O)c1c(F)cccc1NCCCOC1CC[NH2+]CC1
",0.469,0.653010126165,3.355135158893708
"CC(C)CC[NH+](C1CCCC1)[C@H]1CCCC[C@@H]1C(=O)[O-]
",1.1687,0.804051654223,4.954035673493891
"COc1cc([C@H]2C(C#N)=C(N)O[C@@H]3N=NC(C)=C32)cc(OC)c1OC(C)=O
",2.50268,0.6358134917530001,3.886302168996639
"Cc1cc(Cl)ccc1NC(=O)c1cccc(OCc2c(C)noc2C)c1
",5.08456,0.652084241806,1.9835184251854727
"CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c(O)c(OCC)c2)cc1
",4.8473,0.621803107235,3.2911480950847007
"CCN(CC(C)(C)C[NH3+])C(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
",1.9293,0.789758774983,4.837264692489869
"COc1ccc(F)cc1S(=O)(=O)N[C@H]1C[C@H]2CC[C@@H]1C2
",2.3012,0.929416555721,3.790572795413423
"CC(C)[C@H]1C[NH2+]CC[C@@H]1c1c(F)cccc1F
",2.2877,0.818015070748,4.3146272716815295
"N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)N1CCCCC1
",5.17288,0.528173964041,2.4226752881809763
"CC(C)CN(C(=O)CSc1nc2cc(Cl)ccc2s1)[C@@H]1CCS(=O)(=O)C1
",3.7135,0.632293364733,3.0345210219214813
"Cc1ccc(-c2nc(C[NH2+]C[C@@H]([O-])C[NH+](C)C)cs2)cc1
",-0.94468,0.7275434085089999,4.655543823033406
"CCc1nc(C)c(C(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)o1
",3.14982,0.8496165897239999,3.069242419111444
"COc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1OC
",3.9995,0.388838658516,2.9876928075161637
"O=C(NCCn1cccc1)c1c(F)cc(Br)cc1F
",2.9588,0.910713490502,2.3813261568772024
"CCN1CCO[C@@H](C[NH+](CC2CC[NH2+]CC2)C2CC2)C1
",-1.2722,0.672651990906,5.483868036674366
"CC(C)Cc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc(F)cn2)cc1
",3.8048,0.83733305359,3.7134070112626585
"CCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H]2CC[C@H](SC)C2)c1C
",3.82222,0.610193143798,3.5352769189165434
"N=Nc1ccccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.83247,0.499456680468,2.496300131055772
"COc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc(Cl)c1O
",2.2379,0.578817493733,2.625437315047039
"c1ccc(C[NH+]2CCC(c3nnc(Cn4cncn4)n3C3CC3)CC2)cc1
",1.2153,0.722795622396,3.580405961838021
"C[C@@H](c1cccc(O)c1)N(C)C(=O)NCc1ccnc(Oc2ccc(F)cc2)c1
",4.6212,0.6103442011729999,2.7312128329659107
"Cc1cccc(-c2nnc(COC(=O)C34CC5CC(CC(C5)C3)C4)o2)c1
",4.30462,0.735778750103,3.5680302646981477
"C[C@@H](NC(=O)Nc1ccncc1)[C@@H](O)c1ccc(Br)cc1
",3.0877,0.783613587407,2.8105317201874254
"C[C@@H](Cn1ncc2ccccc2c1=O)[NH2+][C@H](C)CCn1cncn1
",0.4187,0.6962380073090001,3.988244173401189
"CSC1(CNC(=O)N2CCN([C@@H]3CCC[NH+](C)C3)CC2)CCOCC1
",-0.0971,0.747126694763,4.624413358096176
"CC[C@@H](C)NC(=O)Cn1ncn2c(cc3sccc32)c1=O
",1.6254,0.803076291803,3.0877203549760384
"Cc1ccc(S(=O)(=O)/N=C([O-])/C=C/c2cccs2)cc1C
",2.52584,0.640856387855,2.906784203986547
"O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)c1ccc(Br)o1
",3.0895,0.7688694645909999,2.1090836433098143
"Cc1nc(C)c(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)s1
",3.01264,0.369246279602,2.7464652537430645
"O=C(Nc1nc2c(s1)CCC2)[C@@H]1CC(=O)N(C2CC2)C1
",1.5812,0.927705311462,2.8523354655010795
"COc1ccc(OCC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1
",2.37348,0.7940289898890001,2.179756262611381
"O=C([O-])Cn1nnnc1SCc1ccc([N+](=O)[O-])c(F)c1
",-0.2374,0.419784698089,2.8752794294507367
"Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(F)cc1
",5.18942,0.442981660469,2.6743674889005793
"C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccc2c(c1)CCO2
",0.9816,0.8364077718340001,2.9795628451976817
"COC(=O)C[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
",2.2166,0.461058887894,2.8822815593292788
"CCOc1ccc(-c2cc(C)[o+]c(-c3ccc(OCC)cc3)c2)cc1
",6.00052,0.512585629434,2.3276012361766423
"O=C(CCCn1ccnn1)N1CCO[C@@H](c2cccc(F)c2)C1
",1.7975,0.849227081619,2.9435629357416424
"COc1ccccc1-c1cc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)n(C)n1
",3.32724,0.471555842163,2.575621011294704
"Cn1cccc1[C@H](CNC(=O)c1ccc2ccccc2c1)[NH+]1CCCC1
",2.3281,0.7306770961419999,3.731106244593545
"Fc1ccc(-c2cc(NCCCN3CCOCC3)nc(-c3ccncc3)n2)cc1
",3.4789,0.60672924687,2.282882631718005
"CC(C)n1nccc1NC(=O)COC(=O)c1ccc(C#N)cc1
",2.13118,0.8561380436980001,2.168717176819989
"O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21
",3.8254,0.625627138176,2.198360756711331
"C[NH+](CCCc1n[nH]c(N)c1C#N)[C@@H]1CCCN(c2ccccc2)C1=O
",0.50648,0.7178276579809999,4.291196964813547
"O=C(CN1CCCc2ccccc21)Nc1ccccc1
",3.0779,0.914429148942,1.6521108410237721
"Cc1cc(C)n(-c2nc([O-])cc(C(C)C)n2)n1
",1.47614,0.792416173919,3.0719451771582817
"O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1
",2.82,0.675886577542,3.746205834330111
"C[C@@H](CCOc1ccccc1)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",2.6147,0.6951033565539999,2.7404272345555825
"CCN(C(=O)Nc1ccnn1Cc1ccccn1)[C@H](C)CS(C)(=O)=O
",1.6133,0.810906597366,3.1380693572632254
"CC1(C)[C@H]2CC[C@@H]1[C@H]1NS(=O)(=O)C[C@H]21
",0.9702,0.663682152185,5.4390304261659965
"CC[NH+]1CCN(c2ccccc2C[NH+]2CCC(N3CCCCC3=O)CC2)CC1
",-0.0288,0.766989866947,4.286576775431893
"Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccncc1
",2.01554,0.67345070508,2.7818442665177674
"C[C@H]1CCc2sc3ncn4nc(/C=C\C(=O)[O-])nc4c3c2C1
",1.2269,0.6724068647079999,3.8210769775566646
"COc1ccc(OC)c(CNCc2nc3ccccc3n2C(C)C)c1
",3.9242,0.68483745235,2.1133424604453332
"COCCCCNc1ccccc1C(=O)N1C[C@@H](C)C[C@H](C)C1
",3.6432,0.759924373986,2.7633211552483954
"Cc1cc(C)c(C)c(OCCCC[NH+]2CCOCC2)c1
",1.68596,0.806765633207,3.5545271314238263
"C[C@@H]1CCCCN1C(=O)Cc1ccccc1[N+](=O)[O-]
",2.5383,0.6197273043029999,2.4280553526151394
"CCOc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F
",4.5979,0.455292286821,2.4386283564991458
"COc1ccc2cc(C(=O)Oc3cccc4cccnc34)c(=O)oc2c1
",3.569,0.312427658397,2.163164874079044
"COc1ccc(Cl)cc1C(=O)NC[C@]1(O)CCc2ccccc2C1
",2.9984,0.8859660811139999,2.6799376848641288
"O=[N+]([O-])c1cccc(CNc2cc(CO)ccc2Cl)c1
",3.3526,0.642132429704,1.9642292569298971
"C[C@]1(C(=O)[O-])[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-]
",-1.4614,0.5718263048619999,5.724148732326407
"CC[NH2+][C@@H](C)CC(=O)N(C)Cc1cccc(C)n1
",0.71032,0.822199022993,3.6877546036616655
"O=[S@](Cc1cc(Cl)ccc1Cl)c1cccc(F)c1
",4.4403,0.7837033403899999,2.7309609584497334
"Cc1nc(Cc2nnc(SCc3nc(-c4ccccc4)oc3C)o2)cs1
",4.68104,0.426784439566,2.5478543882490854
"CCc1onc(C)c1NC(=O)CC[C@H]1CCCO1
",2.44312,0.8735230707350001,3.0114768679519965
"Nc1ccc(-c2csc([C@H]3C[NH+]4CCN3CC4)n2)cc1
",0.6475,0.8117986843889999,4.779119743119507
"NC(=O)C1(N2CCOCC2)CC[NH+](Cc2ccccc2N2CCCCC2)CC1
",0.4119,0.7849100782170001,3.46016401745816
"CCS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)c1
",2.9216,0.729158759671,2.128893556903071
"CCNC(=O)N1CC[C@H](NC(=O)N2CCOC[C@H]2C2CC2)C1
",0.6106,0.8169294537540001,3.302404399701823
"Cc1cc(C)c(NC[C@@H](O)C[N+](C)(C)Cc2ccccc2Cl)c(C)c1
",4.31466,0.690023484316,3.0776613206706616
"O=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)c1ccnc(C2CC2)n1
",2.8885,0.8857753897310001,2.8805629138133746
"COC(C)(C)[C@@H]([NH3+])C[C@H]1OCCc2ccccc21
",1.726,0.8910601948989999,3.8987168556037535
"CCCC[C@H](Br)C(=O)NC1=c2ccccc2=[NH+][C@@H]1C(=O)OC
",-0.8799,0.530632798852,4.359588852372368
"COCc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)no1
",3.2171,0.501794545917,2.2760167600339742
"Cc1ccc2c(Nc3ncnc(N4CCCC[C@@H]4C)c3N)cccc2[nH+]1
",3.45692,0.740530540467,3.7442470219214816
"C[C@H](CS(C)(=O)=O)N(C)S(=O)(=O)c1cccc(Cl)c1F
",1.5327,0.820153224594,2.9728242961750495
"CC(C)N1C(=O)c2ccccc2N[C@@H]1c1ccc([N+](=O)[O-])cc1
",3.5697,0.6773740388189999,2.720471690047038
"COC(=O)c1cc(/C=C/C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)oc1C
",2.60372,0.528274909606,3.028441496714088
"CCn1cc[nH+]c1C[C@](C)(O)CC[NH2+]C(C)(C)C
",0.3676,0.7746968460100001,5.371420419988196
"Cc1ccc(-c2cc(C(=O)N[C@H](C)c3c(C)noc3C)on2)cc1
",3.74586,0.7670063341159999,2.8506943134857248
"O=C(NN=C1CCCCCC1)c1cccc(Cl)c1
",3.78,0.6218421719389999,2.0463648342759377
"N/C(CSc1ccccn1)=N\Nc1ncc(C(F)(F)F)cc1Cl
",3.6252,0.35844475261500003,2.7435640518199893
"CN(C)CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O
",-2.7307,0.570069686958,4.903109599503561
"COC(=O)[C@H]1c2ccsc2CCN1C(=O)C1c2ccccc2Oc2ccccc21
",4.2847,0.572772344487,3.0859256847482754
"CC(C)N(C)C(=O)Cn1ccc([C@H](C)O)c1
",1.4082,0.848865699275,3.272953744069889
"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2Cl)n(C(C)C)c1=S
",1.43159,0.507035375458,4.041774054636911
"CCN[C@@]1(C#N)CC[C@@H](Sc2cc(C)ccc2C)C1
",3.81992,0.878370870803,3.696455441351161
"CC(C)Oc1cccc([C@H]2NC(=O)NC2=N)c1
",1.80497,0.749596326712,3.1431221895847927
"C=CC[C@]1(O)CCCC[C@H]1CC
",2.8938,0.6371356642539999,3.6821653966140833
"COc1ccc2nc(C(=O)Nc3cc(F)c(OC)cc3OC)ccc2c1
",3.652,0.735581353888,2.025550037408866
"Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1cccc([N+](=O)[O-])c1
",3.67444,0.367785970032,2.351494051273871
"Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1cccnc1-n1cncn1
",3.10232,0.5819287106600001,2.389765606808435
"O=C(Cc1ccccc1)c1ccccc1C(F)(F)F
",4.1308,0.732572485129,1.7130245603605123
"COC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1CC[C@@H]1CCC[NH+]1C
",0.8597,0.7934499720579999,4.908647659424907
"O=C(CN1CC(=O)Oc2ccccc21)OCCCl
",1.194,0.472658990924,2.525755697485128
"CC[C@H](C)N(CC)C(=O)c1cccc(C(F)(F)F)c1NC
",4.0077,0.859485732207,2.8798141039389407
"CC[C@@H](CO)[NH2+][C@H](C)[C@@H]1CCC[NH+](C)C1
",-1.3661,0.551494175532,6.3066859578282735
"CNC(=O)c1ccc(CNC(=O)NNC(=O)c2ccccc2Cl)cc1
",1.8438,0.630086356003,1.8804609065063147
"C[C@@H]1CCC[C@H]1[NH2+]CCCn1nc2ccccn2c1=O
",0.6381,0.829015956343,4.202750264791076
"COc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)cc1
",3.6502,0.734943828052,2.5980781369495407
"O=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc2ccccn2c1
",3.4463,0.506193207143,2.2540746952768824
"CCN(C)C(=O)N1CCc2c(N)cccc21
",1.703,0.7365960793199999,2.459833090732948
"CSC[C@H]1CCN(C(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)C1
",4.2137,0.7623673165870001,3.270758737098362
"C[C@](O)(CNC(=O)/C=C/c1c(F)cccc1F)c1ccco1
",2.5949,0.8324737653190001,3.198283174638272
"Cc1nc(-c2ccc(-n3cc(C(=O)Nc4ccc(C)c(F)c4)c(C)n3)cc2)no1
",4.23896,0.539743910768,2.2963970040728188
"Cc1nnc(C[NH+](C)CC(=O)N2CCC[C@H]2CC2CCCCC2)n1C
",1.09962,0.8485635132889999,4.139694100241353
"CCS(=O)(=O)N(Cc1ccccc1)[C@@H](CO)C1CC1
",1.6092,0.834063428295,2.9296357422545274
"CCN(C(=O)c1cc(COc2ccccc2)[nH]n1)[C@@H]1CCOC(C)(C)C1
",3.4084,0.842918165861,3.0850350551855144
"CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(Cl)nc1
",3.83952,0.827098859178,2.446833523163784
"O=C(Nc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1cccnc1
",5.6227,0.603647188469,1.8761230279251984
"CSc1nc2ncn(CC(=O)N3CCOc4ccc(C)cc43)c(=O)c2s1
",2.30892,0.642012418229,2.775206412540584
"Cc1ccc(S(=O)(=O)N2CC(=O)N(c3ccc(F)cc3)[C@@](C)(C(=O)NCc3ccccc3)C2)cc1
",3.2467200000000003,0.559796494322,2.8212824398311347
"O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
",3.0489,0.5804143028719999,3.1556613985494137
"COc1ccc(N2CCN(C(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1
",1.295,0.585569296939,2.9633310127360417
"CN(C(=O)COc1ccc2ccc(=O)oc2c1)[C@H]1CCc2ccccc2C1
",3.1877,0.6584017457329999,2.7632396836449544
"COc1c(C(=O)Nc2cc(F)cc(Br)c2)c(C)nn1C
",2.89102,0.925723686517,2.3913132312888727
"CCN(CC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(N(C)C)cc1)N2
",5.0611,0.6965979043539999,3.4209431083880864
"CCN(C(=O)c1cc(C)c(Br)s1)c1ccccc1N
",4.06792,0.825602567524,2.4882214287316184
"CCc1nc2n(n1)CCC[C@H]2NC(=O)N(C)[C@H](C)CC
",2.1153,0.921441272017,3.6341888613669138
"CC(C)[C@H]1OCC[C@H]1C[NH2+][C@@H](C)c1nccs1
",1.8286,0.877470077581,4.851449646756196
"COc1cc(Br)c([C@@H]2NC(=O)c3ccccc3N2)cc1O
",3.0174,0.7712265794300001,2.8875190511950737
"CC(=O)N(C)Cc1ccccc1NCC1CC[NH2+]CC1
",1.0502,0.8558841452320001,3.3046259168489267
"CCCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C
",4.06914,0.780188989107,2.1472806177326618
"CCn1cc(CN2CC[NH2+][C@@H](C)C2)cn1
",-0.3295,0.7664732450570001,4.105399338202703
"C[C@@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1ccc(C#N)cc1
",3.78908,0.678331892178,2.6963940688893095
"C[C@@H]1C[NH+]([C@]2(C[NH3+])CCC[C@H]2C)C[C@@H]1C
",-0.0422,0.662738178282,6.202790197196278
"C[C@@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc2c(c1)OCO2
",0.7831,0.722231995863,3.346351857356156
"C[NH2+][C@@H](CCc1ccc([N+](=O)[O-])c(F)c1)C(C)C
",1.8843,0.626882185268,3.652812727680504
"Cn1c(CC(=O)NNC(=O)[C@H]2COc3ccccc3C2)nc2ccccc21
",1.5145,0.6967982009710001,2.7761521096804564
"CC(C)CCCCNC(=O)NCC1(O)CCSCC1
",2.37,0.630776120395,2.6813801481689303
"CN(CCSCc1nccs1)c1ccccc1
",3.5127,0.72581675497,2.39191119722517
"NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCCC2)nc1)c1ccc(Br)cc1
",3.1825,0.643443595131,2.627320341448689
"N=C1/C(=C/c2cccn2CCOc2ccc(Cl)cc2)C(=O)N=C2SC(N3CCCCC3)=NN12
",4.28307,0.6161997259549999,2.9246237377058133
"CNC(=O)COc1ccccc1CN1CCO[C@H](c2nc(C)cs2)C1
",2.14982,0.857110548549,2.8733004609421564
"Cc1ccc(CCCC(=O)N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)s1
",3.57882,0.770143238829,3.027034679066841
"C=CCN(C(=O)C[NH+](C)[C@H](C)c1cccnc1)c1ccccc1
",1.8765,0.798033480702,3.843521391934786
"NS(=O)(=O)[C@H]1CC=C(CNC(=O)C2=NC=C(Br)C2)S1
",0.8190000000000001,0.781436673227,4.5618496475799715
"C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O
",2.081,0.5657829123260001,2.737773369927224
"O=C(CCSc1ccc(F)c(F)c1)NC(=O)NC1CCCC1
",3.2154,0.8036413977240001,2.170333530884028
"O=C([O-])C[C@H](CNC(=O)c1ccccn1)c1ccc(Cl)cc1
",1.3886,0.881739698267,2.882554219669391
"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc2ccc(F)cn2n1
",2.7711,0.769576850527,3.2449846771130257
"C[P@@](=O)(Nc1ccc(Cl)cc1)Oc1ccccc1
",4.6538,0.7921069480390001,2.515024379264215
"CC(=O)N1CCC([C@H](NC(=O)c2cccs2)C(=O)N2CCCC[C@@H]2C)CC1
",2.506,0.8562848289370001,3.115228670802088
"Cc1cccc2c1NC(=O)[C@@]2(O)CC(=O)c1cccs1
",2.46922,0.8516442907089999,2.955079305871237
"CC1=C[C@H](CN(C)CC2=NN[C@H](C(F)(F)F)C2)N=N1
",1.9366,0.856985285051,4.956886953018014
"CC[C@H](c1ccccc1)[S@](=O)Cc1nnc(-c2ccccc2OC)o1
",4.1452,0.611808167228,3.283419127326944
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
",2.5377,0.524687277399,3.6098192321202434
"CC(C)NC(=O)c1ccccc1N[C@H]1CCN(C2CC2)C1=O
",2.0,0.8787030480239999,2.6191144482826605
"Clc1ncc(Cl)c(Nc2ccccc2Cl)n1
",4.1804,0.8021765354889999,2.0719823215021784
"Cc1ccsc1C[C@@H](C)CBr
",3.63002,0.68100460697,3.1607018687550505
"CCOc1c(Cl)cc(CN[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1OC
",1.9025,0.807514313988,3.858428448841472
"C#CCOc1ccccc1C[NH+](C)CC(=O)Nc1c(C)n[nH]c1C
",0.69194,0.666991705437,3.878254589031076
"CCc1cccc(C)c1NC1=[NH+][C@@H](C)CS1
",1.54122,0.8206489162080001,3.99632231549846
"NC(=O)[C@H]1CCCN1C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",1.9821,0.8084190663519999,2.8936892381239616
"C[C@H](c1cccc(Cl)c1)N(C)C(=O)CNC(=O)c1ccc(F)c(F)c1
",3.5676,0.8577572764270001,2.4825190129783525
"Cc1cnc([C@@H](NC(=O)C[C@H](O)c2ccccc2)C2CC2)s1
",3.14252,0.848714663186,3.236331446848225
"NC(=O)[C@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)C1
",2.1523,0.943672391139,2.348610676061025
"O=C(Nc1nncs1)c1cccc(-n2cccn2)c1
",1.9761,0.7944078720190001,2.2419514160519896
"CC12CCC(CC1)C(C)(C)[N+]([O-])=[N+]2[O-]
",2.2003,0.44358959906,5.0446771670711295
"CC(C)[NH+]1C[C@@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1
",-0.5155,0.8405371287569999,4.571768091076309
"COc1ccc(/C=N/NC(=O)[C@@H]([NH3+])CC(C)C)c(O)c1
",0.5075,0.5331613503270001,3.3721957893877192
"COc1cccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)c1
",3.29708,0.673179699195,2.8850031590070344
"NC(=O)[C@@H](CCC(=O)c1ccccc1)S(=O)(=O)c1ccccc1
",1.9773,0.7890915153749999,2.505754622739346
"CC(C)NC(=O)CCC/C([O-])=N/S(=O)(=O)c1cccs1
",0.8905,0.605225160171,2.9837286159042584
"CCOc1cc2c(cc1NC(=O)C(=O)NCc1ccccc1C)O[C@@H](C)C2
",2.97202,0.7880012968510001,2.683204336401104
"CCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O
",3.4968,0.362732146256,2.2878229292780485
"CC(=O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1
",1.6551,0.8659673045309999,2.604625431187797
"CC[NH+](CC(=O)NCCC#N)Cc1ccc(Br)s1
",0.94528,0.741777849527,4.2584077276805035
"Cc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3cccc(C)c3)nc3ccccn3c2=O)cc1
",4.64932,0.346787433398,2.454170832632164
"COc1ccc(S(=O)(=O)NCCc2ccsc2)c(OC)c1
",2.2863,0.848810376407,2.096233190184451
"CN1CCc2cc([C@@H](CNC(=O)Nc3ccccc3Cl)N3CCOCC3)ccc21
",3.5273,0.76721393757,2.753357552880143
"Cc1csc(CNc2ccc3c(c2)[nH+]c(C(C)(C)C)n3C)n1
",3.66692,0.7797168977940001,3.5070653496205537
"CC[NH2+][C@H](C)c1ccc(OC(C)C)c(OC)c1
",2.1267,0.826764883999,3.4293920607866717
"Cc1ccsc1[C@H](O)c1ccccc1N
",2.7204200000000003,0.759123073511,2.7595812446683308
"Cc1cccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c1
",3.37522,0.618759932397,2.7185720759669114
"Cc1cc(C)cc(N2CC[C@@H](C(=O)N(C)[C@@H](C)c3ccccn3)C2=O)c1
",3.27094,0.78136350902,3.222531995998578
"CCNC(=O)CNc1ccc(C(=O)NC(C)(C)CC)c(Cl)c1
",2.8064,0.7170286050399999,2.1721473467565087
"CCS(=O)(=O)NCCS(=O)(=O)N[C@H]1CCC[C@H]1C
",0.0337,0.713059278976,3.271962163296063
"C[C@H]1COC[C@@H](C)N1CCC(=O)N1CCc2sccc2C1
",2.1321,0.8606073331049999,3.4278199731209336
"CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2
",3.0549,0.799638408421,4.199299159498152
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1SC(=S)NC1=O
",1.74832,0.500412865504,2.8830584322422155
"COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1
",0.4970000000000001,0.600207478323,3.0648263348542493
"CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1
",2.3345,0.7618685056919999,3.038862263933669
"CC[C@H](C)NC(=O)N(C)CC1CCC(C)CC1
",3.2526,0.790479587059,2.642912462124464
"C=C1c2ccccc2C(=O)N1CC(=O)N1CCC[C@@H](OC)C1
",1.7505,0.860724106722,2.7207529789746023
"COc1ccc(/C=C2\SC(=S)N=C2[O-])c(C(=O)[O-])c1OC
",0.1987,0.748771087612,3.57423390383298
"Cc1nnc(C[NH+]2CCC3(CC2)CC(=O)N(Cc2c(C)noc2C)C3)o1
",0.5804600000000001,0.874222201682,4.437177466827925
"CON(C)C(=O)C[C@@H]1CCCc2ccccc21
",2.5164,0.749659339076,2.7388859989137604
"C[C@@H](NC(=O)C[NH+](CC1CCCCC1)C1CC1)C(=O)N1CCCCC1
",1.1312,0.73251744816,3.9603084014331205
"CCOC(=O)C1=c2ccncc2=[NH+]C1
",-2.4908,0.556053976922,3.8772694318459826
"C[NH+](C)C[C@@H]1CN(Cc2cc(-c3cccs3)on2)CCO1
",0.7484,0.899992572268,3.8136094908471136
"C[C@H](CNC(=O)C[C@H](O)c1ccccc1)Oc1ccccc1F
",2.8329,0.819686856715,2.7355564215205845
"C[C@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2Br)C[C@@H]1C
",1.9323,0.899386878117,3.5086170198750715
"CCC[NH2+][C@@H](C)c1cccn1CC(=O)NC(C)(C)C
",1.4372,0.8122085474519999,3.972231652452926
"COC(=O)[C@H](NS(C)(=O)=O)c1ccc(C)cc1
",0.75832,0.8217108888789999,2.4792650373752987
"C[C@@H]1c2ccccc2CCN1C(=O)c1cccnc1
",2.8411,0.776038491864,2.415139147311009
"C=CCC[C@@H](NC(=O)C=C1CCSCC1)c1ccccc1
",4.2635,0.6024695427750001,3.313431937253167
"O=C(NCc1ccc(N2CCCC2)[nH+]c1)N[C@@H]1C[C@@H]2CCCc3cccc1c32
",3.465,0.8386892615279999,4.049474972420935
"Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)NCc1ccc(F)cc1
",4.70812,0.576006076051,1.7059063908165086
"COC(=O)c1ccc(COc2cccc(C)c2N)cc1
",2.94282,0.679448187049,1.7529493118749553
"C[C@H]1CCC[C@@H](C[NH+]2CC[C@H](NS(C)(=O)=O)C2)C1
",0.0191,0.78138777529,4.957860047380249
"CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)[O-]
",0.1238,0.7940942522869999,3.347922399853553
"CCOC1CCN(/C(NCC(C)(C)c2cccc(F)c2)=[NH+]\C)CC1
",1.2602,0.635401130104,3.1574711507179174
"COc1ccc(CCN2C(=O)/C(=C/c3cccc(Cl)c3)SC2=S)cc1
",4.7925,0.518817477559,2.0496462524279977
"CCOc1ccccc1C(=O)N[C@H](C)C[C@@H](O)c1ccco1
",2.9203,0.817554849815,2.865808369925148
"C[C@@H]1CCCCN1C(=O)NCc1ccc(F)c(Cl)c1
",3.5631,0.8633257119299999,2.399466963645617
"Cc1nn(C)c(C)c1CC(=O)Nc1ccc(-n2cccn2)c(Cl)c1
",3.05724,0.7822380904780001,2.276097327526184
"Cc1csc(C(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1
",4.02912,0.714269556134,2.390864242117109
"Cc1ccc(SCCNC(=O)CSc2ccc(Cl)nn2)cc1
",3.43902,0.597314403989,2.2615805000439
"COC(=O)C(C)(C)NC(=O)c1ccc(-c2cccc(Br)c2)nc1C
",3.50092,0.792305757086,2.2836186028065857
"O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccc(NC(=O)c2ccco2)c1
",5.6226,0.42040721567,2.227925493380612
"CC(C)C[C@H](C)N(C)C(=O)CN1CCN(c2cccc[nH+]2)CC1
",1.5157,0.805667337912,3.7282445265855
"CO[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1
",0.6571,0.670280838503,3.248274669318798
"Fc1ccccc1CCNCc1ccc(Cl)cc1
",3.8114,0.7843498079279999,1.5910447159327423
"Cc1ccc(-n2nc(N3CCN(S(C)(=O)=O)CC3)ccc2=O)cc1
",0.62252,0.8279166426000001,2.153298475631809
"COc1cccc([C@@H]2CCCN2C(=O)c2nc[nH]n2)c1
",1.7906,0.930927543241,3.1115231103426257
"CCCc1ccccc1-n1nnc(N)c1C(C)(C)C
",3.0995,0.90840711304,2.570448943524518
"Cc1ccc(-c2ncco2)cc1NC(=O)N(C)CCC#N
",3.0274,0.924834018562,2.4779364496368625
"C[C@@H](O)CCC(=O)Nc1cccc(NC(N)=O)c1
",1.2767,0.6403987319309999,2.3460594702236754
"O=C(Cc1ccc2c(c1)OCCCO2)NCCNC(=O)[C@H]1C=c2ccccc2=[NH+]1
",-1.8141,0.5350151378069999,3.6105962277347015
"CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)NC3CCCC3)ccc21
",3.1877,0.879089185386,2.5481021411540183
"Cc1c(N2C(=O)[C@H](C)S[C@]23C(=O)Nc2ccccc23)c(=O)n(-c2ccccc2)n1C
",2.75782,0.687960297874,3.9573790607419164
"CC[C@@H](C)[NH+](C)CCNC(=O)N(C)[C@@H]1CCc2ccccc21
",1.6285,0.830379193127,4.264952954258765
"COc1ccc(OC)c(NC(=O)NC[C@H](C)CN2CC[NH+](C)CC2)c1
",0.2917,0.676172670589,3.5813382631399584
"CCC[C@H](c1cccs1)n1c(N)nc2c(C)nn(CC)c21
",3.59432,0.763584818963,3.4188241359408367
"Cc1[nH]c[nH+]c1[C@H]1C(c2ccccc2)=NCN1CCc1nc(C(C)C)no1
",2.68982,0.7246570358939999,4.133765719147913
"C[C@H]1CCC[C@](C#N)([C@H](O)c2ccc([C@@H]3C[C@@H]3C)o2)C1
",4.15648,0.864563521739,4.459043260957602
"CCOC(=O)N1CCC[C@H](C(=O)Oc2ccccc2C(F)(F)F)C1
",3.4793,0.608010520629,2.6110309798044824
"CSC[C@H](CCO)[NH2+]Cc1cccc2ccccc12
",2.0172,0.815588279632,3.6072325738844353
"Cc1ccc(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1F
",2.41082,0.648741351169,1.831857978815192
"Cc1ccc(-c2nc3nc(C)cc(N[C@H](C)c4ccccc4)n3n2)cc1
",4.58124,0.5631032509139999,2.6398500988445583
"CN(C(=O)CCNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc(F)cc1
",2.3128,0.821089997148,2.590570360607707
"CCN(CC)[C@@H](C)C[NH2+]Cc1cccc2cn[nH]c12
",1.3566,0.798946867219,3.978013552905415
"Cc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2c(C)cccc2C)o1
",3.31516,0.842261553952,2.2577866501438635
"Cc1nc(N(C)C)ncc1C(=O)N[C@H]1Cc2ccccc2[C@@H]1[NH3+]
",0.48872,0.881024102456,3.6656954045087504
"CN(C)c1ccc(/N=N\c2nc3ccccc3n2C)cc1
",4.0547,0.653950707527,2.395160543509093
"CCN1C(=O)C(=O)N(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)C1=O
",-0.9234,0.5722900956629999,2.9695728637416323
"O=C(N[C@@]1(C(=O)[O-])CCSC1)c1nc(C2CC2)n[nH]1
",-0.9625,0.771457211161,4.024543015895254
"Cc1cc(C(=O)N(Cc2ccccc2)C[C@@H](O)c2cccs2)on1
",3.42052,0.730034204665,2.8201425638725883
"CC(=O)NCCNC(=O)c1cnn(C(C)(C)C)c1
",0.504,0.781716610689,2.390997156761145
"COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1
",0.1197,0.8064472557410001,4.047696270184087
"O=C(c1ccccc1)N1CCC[C@@H](CCc2c(F)cccc2F)C1
",4.4498,0.776359976973,2.396735206013055
"C[C@H]1CC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
",4.57,0.7481316454160001,2.844653569363661
"O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
",4.6902,0.6894225268009999,3.3233236215012236
"C[C@H]1CO[C@@H](CO)CN1C(=O)c1ccccc1NCc1ccccc1
",2.5205,0.876667149311,2.8908268196346363
"COc1ccc(F)cc1NC(=O)N[C@H](C)CN1CCN(c2cccc[nH+]2)CC1
",1.9806,0.798191163669,3.4383735001974074
"C[C@]1(c2ccco2)NC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O
",1.8244,0.84189453182,2.6675406969530058
"Cc1ccc2[nH]cc(CCC(=O)N[C@@H](c3ccccn3)C(C)C)c2c1
",4.3174199999999985,0.675491129847,2.7251831261642567
"COC[C@H](C)NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccccc2C)c1C
",3.46064,0.626322819566,2.86132909342744
"COc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3)[nH]n2)c1
",2.8492,0.55617250664,2.0651576391548545
"CC(C)([C@H](N)c1cncc2ccccc12)[NH+]1CCCC1
",1.6919,0.898336316975,4.130197003962619
"FC(F)(F)c1ccc2c(N3CCCN(c4ncccn4)CC3)ncc(-c3ccccc3)c2n1
",4.8223,0.42652733309,2.5338578723211977
"CC(C)CN1CC[NH+](Cc2ccc(S(=O)(=O)N(C)C)o2)CC1
",-0.1136,0.8150309171150001,3.803617203340603
"[NH3+][C@@H]1CCC[C@@H]1CC[NH+]1CCC(C(F)(F)F)CC1
",0.6443,0.765171742512,5.519771932526831
"CNS(=O)(=O)CC(=O)N1CCc2ccc(F)cc2[C@H]1C
",0.8206,0.912956220244,2.9705214304133616
"COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCc2ccco2)cc1
",4.2330000000000005,0.5900746831920001,1.8859017860138447
"Cc1ccc(N([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C
",3.93924,0.676549923861,2.731392302916124
"C[C@@H](C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)[C@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1
",-1.3473,0.465599621115,5.005034817492728
"Cc1ccc(NC(=O)C2CC[NH+](CCCNS(C)(=O)=O)CC2)nc1
",-0.43728,0.600513901686,3.5304204044492598
"CC(C)=C[C@H]1[C@@H](C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)C1(C)C
",3.964,0.75761322449,3.459013071702861
"C[C@@H]1CN(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)C(C)(C)CO1
",2.5159,0.8401502393070001,3.1163229078975103
"O=C(c1cccc(CN2CCS(=O)(=O)CC2)c1)N1CCCCC1
",1.5431,0.847951538804,2.120657255491317
"Cc1nnc(S[C@@H](C)C(=O)N(Cc2ccccc2)C(C)C)n1N
",2.21812,0.649474348138,2.782596690047038
"O=S(=O)(NCC1CC[NH+](Cc2cccs2)CC1)c1ccc(F)cc1
",1.6606,0.82046248311,3.3275505297425267
"C[C@H]1CCC[NH+](CCCNC(=O)c2cncc(-c3cnn(C)c3)c2)C1
",0.9168,0.778939725124,4.203238358096175
"CO[C@@H](C)C(=O)NNC(=O)CNc1ccc(C)cc1
",0.58922,0.693633774719,2.4278378132604437
"O=C(C[NH+]1CCC(c2nnc(C(F)(F)F)o2)CC1)NC[C@H]1CCCO1
",0.1459,0.798433138379,4.288051165167507
"COc1ccc(Cl)cc1C[C@@]1([NH3+])CCCCC1(C)C
",3.472,0.8857308247589999,3.426028345804822
"CC[C@H](C)[NH2+]C[C@@H](C)Sc1ccncc1
",1.9241,0.754052523856,4.344515295668503
"COc1ccc2[nH]cc(CCNC(=O)CSc3ccc(C)cc3)c2c1
",3.93592,0.610757069119,2.0234377746381806
"CCN(CC)S(=O)(=O)N[C@@H]1CCC[C@@H](C)C1
",1.7413,0.811558418088,3.135562878126541
"Cc1cccc(C(=O)Oc2ccccn2)c1
",2.60922,0.717566393676,1.7699514853817782
"O=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(=O)oc1
",1.3762,0.90504239817,3.352698670041294
"Cc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1
",-0.61458,0.69509742668,3.584561030847925
"CC(C)NC(=O)N[C@@H](C)c1cnn(C)c1
",1.1887,0.796611383202,2.6772534974155833
"Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N[C@H](C)[C@@H](C)CO
",2.51922,0.616106337781,2.8881131951403205
"CN(Cc1[nH+]ccn1C)C(=O)Nc1cccc(C[S@@](=O)c2ccccc2)c1
",2.8109,0.7065157758480001,3.71814911267746
"O=C(NCCCOCc1ccco1)N1CCCSCC1
",2.3348,0.820050433062,2.438246173487917
"COC1CCN(C(=O)NC[C@H](C)[NH+]2CCc3ccccc3C2)CC1
",0.8365,0.871766689651,4.059491665039984
"CC(C)NC(=O)CNc1ccc(Cl)c(Cl)c1
",2.9299,0.8666795308409999,1.7885055415379585
"C[C@@H](C[NH+](C)Cc1cccc(F)c1)C(N)=S
",0.7626,0.7582342424349999,4.251199014083607
"CN(C(=O)Nc1cn[nH]c1)[C@H]1CCN(c2ccccc2F)C1=O
",1.818,0.912018666247,3.0874972817630155
"N#Cc1ccccc1N1CCN(CCO)CC1
",0.6725800000000001,0.84533942657,1.9416486854512307
"O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O
",3.0129,0.834867569063,1.8112042410571745
"CC(C)[C@](C)(C#N)NC(=O)C[NH+]1C[C@@H](c2ccc(F)cc2)C[C@H]1C
",1.64088,0.868466046716,4.563489023011488
"CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1cccnc1
",1.8885,0.860867091548,3.4884652273582213
"C[C@@H](O)C[NH+](Cc1ccc(O)cc1O)C1CCCCC1
",1.1962,0.66311689608,4.335291378849432
"COCCN1C[C@@H](C(=O)Nc2cc(C)nn2Cc2ccccc2)CC1=O
",1.6732200000000002,0.825469217025,2.6896281944786526
"CC[C@](C)(NCC(=O)NC(=O)Nc1ccccc1)c1nccs1
",2.7062,0.75589524007,2.9941848557275126
"CC(=O)N1CCC(CCC(=O)OCc2nc(Cl)ccc2Cl)CC1
",3.4703,0.5837480799170001,2.3691424172046034
"COc1ncnc(N[C@H]2CC[C@@H](C)C[C@H]2C)c1N
",2.3040000000000003,0.862189005177,3.4834024909075563
"O=C(Cn1nc2n(c1=O)CCCCC2)N1CCSC2(CCCCC2)C1
",2.0495,0.809521650448,3.5043176369168645
"O=C(NC(C1CC1)C1CC1)c1ccc(-n2cccc2)cc1
",3.3957,0.876902545879,2.2346397742783233
"C[C@@H]1CC(NC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)C[C@@H](C)O1
",0.9689,0.6458246880740001,3.3312390419468443
"COC[C@H](C)NC(=O)N1C[C@@H](C)OC[C@@H]1c1ccccc1
",2.1929,0.928030028871,3.2553989148132594
"C[C@H]([NH2+]C1CCN(c2nccs2)CC1)c1cccc(N2CCOC2=O)c1
",2.3931,0.8745445630490001,3.809852600868848
"CCOc1ccc(F)c(C(=O)N[C@@H]2CCCC[C@@H]2C)c1F
",3.672,0.895640646488,2.8298767635718622
"Cc1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1
",2.20892,0.825724982476,1.4960710151716563
"CC(C)CN(CC(C)C)C(=O)CN1C(=O)NC(C)(C)C1=O
",1.4574,0.762113479396,2.4484307999193486
"COc1cccc(O)c1C[NH+]1CCC[C@@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1
",3.4068,0.6044456332720001,4.04098911102664
"CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CCC(=O)O1
",2.1223,0.833996718319,2.6618610434907306
"CCS(=O)(=O)CCN(C)C(=O)C(C)C
",0.5355,0.693819853354,2.4967856406371918
"Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCNC(=O)C1)CS2
",-0.76798,0.720332539403,3.4862713328117634
"Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)cccc2c1
",2.75142,0.6730033676989999,2.3452398479519068
"CC[C@@H]1CCCC[C@@]1(O)[C@H](F)C(=O)[O-]
",0.4057,0.737706822378,4.511212299256425
"CCC[C@@H]1C(=O)NC(=O)C[C@]1(C)CCOC
",1.492,0.7309744753219999,3.7827739693608873
"Cn1c(SCCn2cccn2)nnc1-c1ccco1
",2.0639,0.669934530662,2.4978085589091314
"C[C@H]1CCCc2sc3c(c21)-c1ncnn1-c1nnc([S-])n1-3
",2.2355,0.466879854576,4.251717687568426
"CSc1ncnc2c1ncn2[C@H]1CCCS1
",2.5738,0.6054701856520001,3.4909520372660543
"Nc1cccc(SC[C@@H]2Cc3cc(Cl)ccc3O2)c1
",4.018,0.6606952751240001,2.726672573884436
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CC[C@H]2OCCC[C@@H]2C1
",3.86692,0.839810352088,3.3686109190755005
"Cc1cc(C(=O)NC2CC2)sc1/C=C/C(=O)[O-]
",0.71182,0.814007067955,3.110798688863968
"CCC[NH2+][C@H]1c2cc(OC)ccc2S[C@H](C)[C@@H]1C
",2.84,0.900193537889,4.571297567830631
"C[C@@H](NC(=S)Nc1ccc(C#N)cc1)c1ccccc1
",3.60588,0.8225134164319999,2.231182429063832
"O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1cccc(Cl)c1
",4.3438,0.577894972649,2.3306949402829518
"CC(C)[C@@](C)(O)CNC(=O)C(=O)N1C[C@H](C)c2ccccc21
",1.6599,0.841405568017,3.5383368806708266
"CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccc(C)n3)CC2=O)cc1
",2.55832,0.8190088422249999,2.513333891056975
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C1CCCCCC1
",3.7249,0.630926618906,2.4336476373060965
"Oc1ccc(C[NH+](Cc2ccco2)Cc2nc(-c3ccco3)no2)cc1
",2.4135,0.53091276923,3.793680212730672
"COc1c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)ccc(Cl)c1Cl
",2.7999,0.832439575721,3.1024810170769768
"O=C([C@H]1CSc2nccc(=O)n2C1)N1CCN(CCO)CC1
",-0.8983,0.761469314259,3.2147033511830383
"O=[N+]([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)c1
",4.8998,0.295570818404,3.402882814767201
"COc1ccc([C@H]2C[C@H](C)N(C(=O)C3(O)Cc4ccccc4C3)C2)cc1
",2.9295,0.916772612538,3.273512141528723
"CO[C@@H](C)C(=O)Nc1ccc(F)c(NC(C)=O)c1
",1.7575,0.8662685616269999,2.3087377276805032
"CC[C@@H](C)NC(=O)NC[C@H]([C@@H]1CCOC1)N1CCOCC1
",0.8214,0.7743769410920001,3.450694377655502
"CC[C@H](C#N)Oc1cccc(C[NH2+][C@@H](C)c2ccc(C)cc2)c1
",3.5006,0.83158213555,3.807336066491001
"CCNC(=O)c1ccc(CNC(=O)c2cccnc2Cl)cc1
",2.4147,0.832009066313,1.8067044986259615
"Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3nc(-c4ccccc4)no3)nc12
",4.22104,0.412886780561,2.7650352382633065
"CC(=O)N[C@@H]1CCCN(C(=O)CN2CCc3cc(C)ccc32)C1
",1.48462,0.928198962772,2.655793376437572
"Cc1ccc(NC(=O)NC[C@@H](O)c2ccco2)cc1C(=O)N(C)C
",2.14492,0.7849315189030001,2.6766995112730125
"O=C(CS[C@@H]1NN=C(C2=NC=CC2)O1)c1ccc(Oc2ccccc2)cc1
",3.9701,0.711687724466,3.619060955834304
"COc1ccc(C(=O)NCC(=O)NCc2cc(Br)ccc2F)cc1OC
",2.6516,0.712960537203,1.9095929510021212
"Cc1sc2nc(SCc3ccc(C(=O)[O-])cc3)n(Cc3ccco3)c(=O)c2c1C
",3.37194,0.340963578028,2.6905784299640025
"CCOC(=O)[C@H](C)c1nc2cc(Br)ccc2[nH]1
",2.992,0.877039583723,2.8201356102067234
"CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
",1.90882,0.696806851006,2.3466901346515097
"CN(C[C@H]1N=NC2=C1CCCCC2)C(=O)[C@H]1C[C@@H](c2cccn2C)N=N1
",3.8017,0.785463911038,4.688254708225454
"CCc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)nc2CO)cc1
",2.9054,0.69293861241,2.306998720232892
"CC[NH2+][C@@H](C)c1ccccc1N1CC[NH+]2CCC[C@@H]2C1
",0.1982,0.826065326552,5.387404430598855
"Cc1cnc2c(c1)nc(N)n2Cc1nc(C)cs1
",2.1351400000000003,0.767912607209,2.684516783457978
"O=C(Nc1ccc2ccccc2c1)C1=C(c2ccccc2)S(=O)(=O)CCO1
",3.5921,0.735991999622,2.4356940091752985
"CCS(=O)(=O)CC[NH+](C)Cc1cc(Cl)ccc1O
",0.495,0.818720463414,3.962608881526658
"C=CCN1C(=O)C=C(c2ccco2)Nc2ccc(C)cc21
",3.57362,0.852764369135,2.803882851201399
"CCCc1noc(CCCc2nc(-c3ccncc3)no2)n1
",2.6424,0.6596038778209999,2.4259827654707795
"O=C(CSc1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1)Nc1ccc(Cl)cc1
",3.3558,0.623357885271,2.2538039075145786
"CC(C)OCCCNC(=O)c1sc2ccccc2c1Cl
",4.0996,0.785063070113,2.074014421765064
"Cc1c(N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C
",4.23032,0.624526373653,2.6396308953022998
"CC[C@@H](C)[C@H](NC(=O)NCc1ccc(C)cc1)C(=O)[O-]
",0.95882,0.8240870681999999,3.0029862506443044
"CC1CCN(C(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)CC1
",2.1379,0.764858055756,2.2602878079918667
"O=C(c1cc2cc(Cl)ccc2o1)N1CCN(Cc2ccccc2)CC1
",4.0442,0.685949512067,1.9169890654706359
"Cn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccc(F)cc1
",3.7693,0.393290800274,2.1613358079918665
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
",3.437,0.6994972060469999,2.091228466682887
"Cc1cc(C)nc(-n2nc(C)cc2OC(=O)CCc2ccccc2)n1
",3.12576,0.660761876598,2.3659275091993948
"COc1ccc(NC(=O)[C@@H](C)Cc2ccccc2F)c(C(=O)NC2CC2)c1
",3.5438,0.764794845183,2.466854878911226
"Cc1nn(CCCc2ccccc2)c(C)c1S(=O)(=O)N1CCCCC1
",3.30734,0.77916967821,2.0900224171083863
"C[C@H]1CCN(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)[C@H](c2ccco2)C1
",3.0155,0.889463272356,3.834464880082764
"CC[C@@H]1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CCN1CC(F)F
",0.1216,0.830377648263,3.3527212927773853
"O=C(Cc1csc(-c2cccs2)n1)N[C@@H](CO)c1ccccc1F
",3.403,0.692297669792,2.787796744474594
"CCN(Cc1c(F)cccc1Cl)C(=O)CCc1c(C)nn(C)c1C
",3.81074,0.768992340886,2.2968278335758168
"Cc1ccc(C)c(OC[C@@H](O)Cn2cnc3cc(F)ccc3c2=O)c1
",2.59234,0.772005604708,2.6188426587443523
"Cc1c(C)n(C2CCCCC2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12
",4.42984,0.397054206885,2.7782704173837693
"C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(c2c4c(nc5ncnn25)CCC4)C3)C[C@H](C)O1
",0.8726,0.6588891590079999,4.007585440906545
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)Cc2cc3ccccc3[nH]c2=O)C1
",0.2524,0.7756588851690001,3.8279434037691056
"Cc1cnc(C(C)(C)NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)s1
",4.07192,0.803806548268,2.542004393467113
"O=C1CCCN1c1ccc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1F
",3.7489,0.861667053556,2.9915133580961766
"C[C@H](NC(=O)Nc1ccc(SC(F)F)cc1)c1nccs1
",4.3405,0.768813293796,2.7872236144284517
"Cc1ccc(CC(=O)N(C)[C@@H](C)c2ccccc2Cl)cn1
",3.80552,0.8340629700769999,2.5232013332613423
"NC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(-n2cccc2)c1
",3.4819,0.746185575977,2.0068264691483897
"C[C@@H]1CC([NH+](C)CC(C)(C)S(C)(=O)=O)C[C@@H](C)C1
",1.149,0.847006252186,4.931877420673441
"CCC[NH2+][C@H]1[C@H](Sc2n[nH]c(=O)n2C)CCCC1(C)C
",1.1212,0.8671185525049999,4.641708022206076
"Cc1ccccc1-n1ncc(C(=O)OCCNc2cccnn2)c1C
",2.5480400000000003,0.548715853943,2.374670466945872
"COc1ccc(-c2ccc(SCc3ccc(F)cc3)nn2)cc1
",4.5836,0.614371078245,1.9098812195869213
"COc1cc(F)cc(CNC(=O)[C@H]2C[C@@H]2c2cccc(F)c2F)c1
",3.5324,0.886502279655,2.9119628076546715
"O=C(OCc1nnc(-c2ccccc2)o1)c1cc(Cl)c2c(c1)OCO2
",3.4757,0.645547305107,2.23610497695641
"COc1ccccc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1ccccc1
",3.5492,0.595573822504,2.7983273840190783
"COCCCNC(=O)[C@H]1CCC(=O)N1C1CCCCC1
",1.4628,0.757903948498,2.6919119837197023
"COc1ccc(NC(=O)N2CCOCC2)c([N+](=O)[O-])c1
",1.4675,0.675053454358,1.97446057561122
"COc1ccc(C)cc1NC(=O)[C@H](C)N1C(=O)c2ccccc2S1(=O)=O
",2.17532,0.8882092621250001,2.689324759732965
"O=C(Cc1noc2ccccc12)NCC1(c2ccc3c(c2)OCCO3)CCCC1
",3.7697,0.694347666647,2.573647032433568
"C[NH2+]C1CC[NH+](CC2(CC(C)C)CCCC2)CC1
",0.8334,0.7368168224770001,4.865505923729471
"CCOC(=O)[C@H](F)[C@H](C)N[C@@H]1COc2ccccc21
",1.9994,0.833162967549,3.5179381042311584
"CCCc1nnc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)s1
",4.27104,0.684830608794,2.3943558809130963
"CCC[C@@H](NC(=O)NC[C@@H](C)c1ccsc1)c1nnc2ccccn12
",3.7349,0.657200864107,3.348799896557715
"N#Cc1ccc(-c2noc(COCC(F)(F)F)n2)nc1
",2.08218,0.8577405575779999,2.6080358503364915
"CCn1c(SCCO[C@H]2CCCC[C@H]2C)nnc1C1CC1
",3.8628,0.5480856593919999,3.2192184346593944
"C[C@H](O)[C@H](C)Oc1cc(F)ccc1[C@@H](C)[NH3+]
",1.2767,0.824600300995,3.954875496307928
"C[C@H](NC(=O)CCSc1ccccc1Br)C(N)=O
",1.9213,0.7871406545819999,2.5930861578217907
"O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
",1.5094,0.709194751614,4.2926683503418985
"COC(CCCN(C(=O)[O-])C(C)(C)C)OC
",0.8293,0.646436866316,3.2481739912958
"CCc1ccc([C@H](C)NC(=O)NCc2ccc([S@](C)=O)cc2)cc1
",3.5468,0.8218792102399999,2.804382325450309
"C/C=C(/C)C(=O)Nc1cccc(OCc2cccc(C#N)c2)c1
",4.0419800000000015,0.817151213696,2.1477364593643666
"CCC[NH2+][C@@H](CCC1CC1)c1ncc(Cl)cc1Cl
",3.5931,0.795602225929,4.0451381892189655
"Cc1ocnc1CNC(=O)N1CC[C@@H](CSc2ccccc2)C1
",3.30682,0.839153175236,3.110266494869082
"Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
",4.18652,0.433202640057,3.8597474170479504
"O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc[n+](CCO)c1
",0.459,0.486871498011,2.625867901561664
"Cc1nc2cc(-c3cccc(Cl)c3)nn2c([O-])c1Cl
",3.08512,0.684007941559,2.777425431187797
"Cc1cccc(CNC(=O)C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)n1
",2.45882,0.622825760602,2.46781705532246
"CN(C[C@@H]1CCCO1)C(=O)c1nc(S(C)(=O)=O)n2ccccc12
",0.9888,0.842757348793,3.0563858727393463
"C[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccccc1C#N
",3.3436800000000004,0.783624097723,2.5162537142291743
"N#Cc1ccc(C(=O)NNC(=O)c2ccc(CN3CCCC3=O)cc2)cc1
",1.75548,0.815116702155,2.0331151726272343
"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)CCc1ccccc1F
",2.015,0.833736544323,4.035502451879071
"Cc1nc(C)c(C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)s1
",4.8913400000000005,0.579142304602,2.5376292072355118
"CCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)cc1
",4.8158,0.446820539685,2.1250700971389063
"CS[C@H]1CCCC[C@@H]1[NH2+][C@H](C)COCC(C)C
",2.2851,0.761234316117,4.7001195321899125
"C/[NH+]=C(/NCc1ncccc1C)NC1CC[NH+](Cc2ccc(F)cc2)CC1
",-0.47778,0.440937813886,4.001420636394235
"CC[NH+](CC)[C@@H](C)CNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O
",-0.1907,0.5985048127120001,4.413241846984605
"CN1C(=O)C[C@@H](NCc2nc3c(s2)CCC3)[C@@H]1c1ccc(F)cc1
",2.8325,0.9203502672,3.4599632369463396
"CCN1CCO[C@H](c2noc([C@H]([NH3+])C(C)C)n2)C1
",0.4018,0.860499626375,4.1460507017576
"CNS(=O)(=O)c1ccc(CNC(=O)CCc2cccc(Cl)c2)cc1
",2.4971,0.789223259933,1.8410160416478811
"CC(C)N(CC(=O)N1CCCCCC1)c1ccccc1
",3.304,0.826076899101,2.005997576767955
"Cc1n[nH]c(-c2ccc(NC(=O)CCC(C)C)cc2)n1
",3.15482,0.865771187336,2.2875493118749546
"COc1ccc(-c2cn3c(CC(=O)NCc4ccc(Cl)cc4)csc3n2)cc1
",4.5837,0.48248138209,2.193969937825056
"Cc1cnn(-c2ccccc2OCC(=O)[O-])c1
",0.30942,0.776631215237,2.6331665818405567
"CC1(C)CC(=O)C=C(NC2=C[C@@H](c3ccccc3)[NH+]=N2)C1
",1.9781,0.895151863275,4.179332075966913
"CC(C)[C@H](C)C(=O)Nc1c(/C(N)=N/O)cnn1C
",0.7452,0.323747101402,3.2460788897099637
"CCn1c2ccccc2c2cc(NC(=O)CN3C(=O)COc4ccccc43)ccc21
",4.1785,0.538096553236,2.175931857671877
"CCOc1ccc(CCC(=O)Nc2cccc(NC(=O)NC)c2)cc1
",3.4079,0.70739985079,1.7837220920813
"Cc1cnc2c(S(=O)(=O)NCc3cccc(C(N)=O)c3)cccc2c1
",2.12062,0.734399457004,2.142924642770048
"O=C(CC[C@H]1CCCO1)NCCNC(=O)c1ccc(Br)cc1
",2.2543,0.7265204390729999,2.416158296237983
"COC1=CC=CC(=O)[C@@]1(O)CC(C)=O
",0.3658,0.723445627898,3.758243116070956
"CCn1c(C(=O)NNC(=O)CSC)cc2ccccc21
",1.7852,0.850239704833,2.2439685426441844
"C#CCN1CCN(C(=O)c2ccc(C)c(S(N)(=O)=O)c2)CC1
",0.03342,0.818864205959,2.234748741802141
"O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1
",2.833,0.712632091283,1.8647616756984784
"Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)s1
",2.85662,0.8110831847609999,2.066171035907356
"CCCC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2C(=O)OC)CC1
",3.1038,0.801960372272,1.9665549151064088
"C=CCNC(=O)NC(=O)CN1CCC[NH+](C)c2ccc(F)cc21
",0.1938,0.7114396511669999,3.9797339496624233
"COc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
",3.2888,0.675885998302,2.5088354450988444
"O=C([O-])c1ccc([S@](=O)[C@H]2CCOC3(CCCC3)C2)cc1
",1.6495,0.858533234291,4.4665745825018295
"Oc1ccc(Br)cc1CNC[C@@H](O)c1ccccc1
",2.9779,0.7853447036329999,2.355644322136184
"C[C@H](CS)COc1ccc(C(F)(F)F)cc1
",3.6501,0.781200112356,2.6288926911692996
"O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(I)cc1
",3.1931,0.370357255688,2.0156939230672157
"N#CCC[C@H](NS(=O)(=O)CC1CCC1)c1ccccc1
",2.75098,0.8352160340360001,2.8309238113657416
"O=S(=O)(Oc1ccccc1)c1c(Cl)cccc1Cl
",3.7611,0.7870445627670001,1.89145204137653
"NC(=O)[C@H]1CCC[NH+]1Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)c1
",1.4733,0.583010666224,4.128512467818737
"Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccnc3N(C)C)cccc2c1=O
",4.48172,0.523726448262,2.3602019965390952
"COc1cccc(O)c1C[NH+]1CCC[C@H](C2=NN=C[C@@H]2c2ccc(F)cc2F)C1
",2.6981,0.8073620187980001,4.7726199048798685
"O=C1NC[C@@](c2ccccc2)(C2CC2)O1
",2.0317,0.8020942437809999,3.2309954026034173
"Cc1cc(=O)c(C(=O)N2CCSC[C@@H]2c2ccc(Cl)cc2)c[nH]1
",3.26702,0.8908351507160001,3.1103839089819503
"COCc1ccc(C[NH+]2CCS[C@H](C)[C@H]2C)o1
",1.3347,0.8901329148299999,5.015725608294658
"CC(=O)N[C@H]1CCC[NH+](Cc2csc(CS(C)(=O)=O)n2)C1
",-0.6289,0.784303975276,4.5948674797522315
"CC(=O)NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1
",4.5684,0.383644102316,2.305297358963301
"Cn1cnn(-c2ccc(NC[C@H]3C[C@H]3c3ccccc3)cc2)c1=O
",2.7866,0.781571771102,3.144263332502957
"CCCC1CCC(C#N)([C@@]2(O)CCC[C@@H]2S(C)(=O)=O)CC1
",2.81488,0.8596684762540001,4.058346734254536
"CCc1ccccc1CNC(=O)NC[C@@H](C)C[C@@H](C)O
",2.4552,0.716867898339,2.8743874627655157
"Cc1nc(C)c(-c2nnc(SCC(=O)c3ccccc3F)o2)s1
",3.92404,0.496311116068,2.402601548121764
"C[C@@H](c1ccccc1)N1CC(c2nc(-c3cccs3)no2)C1
",3.9585,0.706127035492,2.7210014281061152
"COc1cc(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)cc([N+](=O)[O-])c1
",2.4575,0.600767651757,3.900902376896848
"Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)NCCC(C)(C)C
",2.1168400000000003,0.895508885546,2.2436205435090937
"O=C(N[C@H]1C[C@H]1c1ccccc1)N1CC[C@H]([N+]2=CCCC2)C1
",2.2035,0.855699588857,4.077019439853876
"CCN(C(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1)[C@H](C)CS(C)(=O)=O
",2.1462,0.864321137632,3.509220852777812
"CCCS(=O)(=O)[N-]c1ccc(NC(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)cc1
",2.9853,0.7814849438,4.488757704086051
"CC[C@@H](C)NC(=O)C(=O)Nc1ccc(CN(C(C)=O)C2CC2)cc1
",2.0507,0.7867991924609999,2.5808071175129275
"O=C(CN1C[C@@H](Cc2ccccc2)CC1=O)N1CCN(c2ccccc2)CC1
",2.4264,0.8038239975910001,2.554214555544497
"COc1cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC
",4.132,0.601448218535,3.268319075400948
"CC[C@H](CC(=O)NCc1ccc([S@](C)=O)cc1)c1ccc(C)cc1
",3.93252,0.799841534612,2.927365103865924
"CCOC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2ccc(O)cc2)C1=O
",4.0749,0.442031447357,2.3613435731740537
"Cc1[nH+]c(NCC(C)(C)C[C@H](C)O)ccc1I
",2.62272,0.800674553695,4.549960421990685
"C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)CC[C@@H](C)C3
",2.3165,0.452210762284,3.066661032757379
"CCSC1(CNC(=O)c2csc(COC)n2)CCOCC1
",2.3216,0.832390669621,3.1813890050475546
"C[C@@H]1CCCC[C@H]1NC(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
",1.6365,0.7567465346660001,2.9246337131281837
"C/[NH+]=C(/NC[C@H](C)N1CCOC[C@@H]1C)N[C@@H]1CCOc2ccccc21
",-0.135,0.539547414746,4.209288147246129
"Cc1ccccc1CNC(=O)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
",4.30362,0.8053437699189999,2.52414233169279
"CNC(=O)c1cc(C)ccc1NC(=O)c1ccc(C)c(NC(C)=O)c1
",2.87374,0.79407773498,1.84937431309972
"C/C(=C/C(=O)N1CCN(C[C@H]2CCOC2)CC1)c1ccc(F)cc1F
",2.5488,0.7811759279359999,2.9226702334231955
"Cc1noc(C2CC[NH+](Cc3cnc(-c4cccnc4)s3)CC2)n1
",1.85902,0.7887685320919999,3.74327939120562
"COCCNC(=O)NCCC1CCCCC1
",1.9024,0.6863465901960001,1.9611187094620453
"Cc1cc(C)n(CC(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)n1
",-0.68926,0.759447854654,3.920899083195529
"Cc1cccc(OCCCC(=O)Nc2ccc(I)cc2)c1
",4.39732,0.5571527739859999,1.7540351588937069
"O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccc2c(c1)OCO2
",1.2546,0.688815943063,4.0135600140257335
"COc1cccc(-c2nc(-c3ccc(OCc4cccnc4)cc3)no2)n1
",3.7812,0.501774978888,2.2161842310687914
"Cc1ccc2sc(NC(=O)c3ccccc3Cl)nc2c1C
",4.81884,0.703954815435,1.91024179513882
"CCc1nccc(C[NH+]2CCCOc3c(cccc3OC)C2)n1
",1.4152,0.936657303246,3.998840318060816
"Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)c1
",3.56032,0.5267495942399999,2.2121553889956544
"CCc1nn(C)cc1CNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O
",1.0994,0.777845276284,3.151555637306096
"COc1cc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc(OC)c1OC
",3.0109,0.780217802578,2.218439871829169
"COc1cccc([C@H]2CC(=O)Nc3c(-c4cccc(F)c4)csc32)c1
",5.0369,0.6870785115160001,2.8482793070960017
"Cc1noc([C@H](C)OC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1
",3.3525400000000003,0.780290103404,3.3281735080454715
"O=c1nc([C@H]2CCCC[NH2+]2)[nH]c([O-])c1-c1cccc(F)c1
",0.438,0.858560309049,4.305973614428451
"Cc1ccc(N2C[C@H](C(=O)NCCn3cc[nH+]c3)CC2=O)c(F)c1
",0.91902,0.89833832571,3.62683949481888
"CCC[C@H]1CN(C(=O)c2ccccc2[N-]S(C)(=O)=O)CCO1
",2.2925,0.833384782156,3.560235255344451
"CCOC(=O)c1nc(CC)oc1NC(=O)/C=C/c1cncc(F)c1
",2.5997,0.643094084274,2.8300736765502936
"Cc1c(C)c2ccc(OCC(=O)Nc3cccc4c3ccn4C)cc2oc1=O
",3.91904,0.5297744865330001,2.3156889468048245
"O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(c2ncccn2)CC1
",1.6373,0.7238563565870001,2.1308830210687386
"Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
",3.4512400000000003,0.566382021715,2.6138151162710663
"O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C(=O)c2ccsc2)CC1
",3.7683,0.682173166669,2.4666263480814656
"COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c1
",3.3104,0.54061721963,3.6006539819116568
"CCN1CCc2nc(NC(=O)c3sc(-c4ccc(C)o4)nc3C)sc2C1
",4.10674,0.700861771402,2.641512441646613
"COC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C1CC1
",2.7769,0.845201121385,2.5642978753029877
"CCn1cc([C@H](N)[C@@](C)(CC)[NH+](CC)CC)cn1
",0.9962,0.772128439303,4.6627506248345245
"COc1ccc(NC(=O)Cn2nc(C)n3c(cc4ccsc43)c2=O)cc1
",2.66642,0.598407307442,2.445523876158047
"CCc1cc(SCC(=O)N2CCCC[C@H]2C)n2c(nc3ccccc32)c1C#N
",4.4146800000000015,0.59058874743,3.1121096540435613
"CC1CC[NH+](CCNC(=O)c2cc3c([nH]c2=O)CCCC3)CC1
",0.2983,0.764805254075,3.688646066680128
"CCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(=O)[nH]1
",2.4806,0.521330282653,2.7121657265536143
"CCC(C)(C)C1CCC(NC(=O)c2cccnc2SCc2c(C)noc2C)CC1
",5.70354,0.5750134211,2.6147726138289187
"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)C1
",2.5897,0.875160108248,2.9656264440814417
"CC[C@H](C)NC(=O)[C@@H](C)Sc1nc(C)cs1
",2.84682,0.819851799486,2.995810105317954
"CC1=NN(c2ccc(C(=O)N3CC[C@H](OCCC(C)C)C3)cc2)CC1
",3.5498,0.774474098443,2.9773118368901503
"CCOc1ccc2c(C(=O)N(C)Cc3ccc(OC)c(OC)c3)cc(=O)oc2c1
",3.4811,0.5557058648,2.168136716393022
"C[C@@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(Cc4ccco4)[C@@H]3c3ccco3)ccc2O1
",2.7768,0.603438844231,3.7090190258562927
"Cc1ccc(F)cc1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
",2.98582,0.8916795231419999,2.269918719323556
"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)c1
",0.5084,0.692950132174,4.174073205215043
"CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(Br)c(C)c1
",3.67382,0.849746916697,2.5206608727393465
"O=C(CSc1nccc(=O)[nH]1)Nc1ccccc1C(=O)c1ccccc1
",2.7317,0.396073500527,2.058384566386737
"Cc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
",0.8957200000000001,0.581752276194,3.797216022671994
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@H]1CCc2[nH]ncc2C1
",2.53046,0.6664256205719999,3.3264680427415447
"COCCN1COc2ccc3c(=O)c(Oc4cccc(OC)c4)c(C(F)(F)F)oc3c2C1
",4.4110000000000005,0.526378130384,2.7573340500882453
"CC(C)(C)[C@@H]1CCc2sc(C(=O)NCc3nnc4ccccn34)cc2C1
",3.8718,0.738744400901,3.024967071817532
"CCc1n[n-]c([S@@](=O)Cc2c(C)cc(C)c(C(C)=O)c2C)n1
",2.43186,0.791487060244,4.204137771000509
"C[C@@H](Oc1cccc(F)c1)C(=O)O[C@H](c1ccccc1)c1nccs1
",4.3823,0.5882968306899999,3.0167652811730985
"CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)cc1
",2.7331,0.866921354488,2.6774813761562357
"CC(=O)N(CCc1ccccc1)CC(=O)N1CCC[NH+](C(C)C)CC1
",0.6032,0.8353864681569999,3.616222658744352
"Cc1ccc(C(=O)NCC2CCN(C(=O)c3snnc3C)CC2)c(C)c1
",2.74556,0.8906722589689999,2.3114256959968533
"O=C1NCCC[C@@H]1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
",0.938,0.6724101041349999,3.612466993399975
"O=C(CC[C@H]1CCCO1)N1CCN(CCO)CC1
",0.0821,0.777397493002,2.5473548874438183
"CS(=O)(=O)NCc1ccccc1-n1ccnc1
",0.9215,0.891662921276,2.2142194664559405
"CSc1cccc(NCc2cccc(OCc3ccccn3)c2)c1
",4.9946,0.590342168151,1.9786026848134188
"CCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1Br
",4.97092,0.7811558733339999,1.833433067148924
"COc1ccc(OC)c([C@@H](O)C[NH+]2CC(n3cccn3)C2)c1
",0.0735,0.8146829497310001,3.85249962909867
"CNC(=O)NC(=O)[C@@H](C)Sc1ccc(N)c(C)c1
",1.51342,0.577800035833,2.6635108046035807
"C[C@H]1CN(C(=O)C[NH+]2CCC[C@H](CN3CCOCC3)C2)C[C@H](C)O1
",-0.7507,0.764580413637,4.59453040196698
"CC(C)CNC(=O)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
",2.4011,0.788622802402,2.2623074520416218
"Cc1nc(CCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)cs1
",2.84232,0.7543593785430001,2.8494977422088894
"CC(=O)Nc1cc(S(=O)(=O)N(C)[C@H](C)c2ccco2)ccc1F
",2.7588,0.902496425274,2.725444580865897
"O=C1C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21
",0.4138,0.464590193176,2.2812389268206967
"CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1
",2.8635,0.770972463363,2.3025853964973084
"CC(C)(C)c1nc(CNC(=O)Cc2ccc(Cl)cc2)no1
",2.8794,0.935379608932,2.1993030368777937
"O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2cccs2)CC1
",5.4349,0.599129046941,1.8768682839936888
"CC[C@H]([NH2+][C@@H]1CCc2cc(N)ccc21)C(C)C
",2.2541,0.7713810104659999,4.304669824873018
"CC(C)n1ncc2cc(NC(=O)NCc3ccccc3Cl)cnc21
",3.9873,0.725706988851,2.2321013560262184
"C[C@@H](OC(=O)c1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1
",3.7876,0.832616496022,2.529721169027024
"CC(C)c1nn(-c2ccccc2)c(N)c1Br
",3.3404,0.8995881570119999,2.3127649089147653
"COc1ccsc1CN1CCN(C(=O)Cc2ccccc2C)CC1
",2.95202,0.828156880132,2.2248729377692844
"CC(=O)Nc1ccc(NC(=O)C(=O)N(C)Cc2cc(C)on2)c(Cl)c1
",2.19192,0.8114343993430001,2.3785743130997195
"CC(C)Oc1ccc([C@H](C)[NH+]2C[C@@H](N)C[C@@H](C)C2)cc1
",1.7868,0.8868999696100001,4.559592304891659
"COc1cc(C)cc(CNC2CC[NH+](Cc3ccccn3)CC2)c1
",1.7357200000000002,0.855652214539,3.2997281886054037
"CCc1cccc(C)c1NC(=O)NCc1cccc(CS(=O)(=O)NC)c1
",2.9283200000000003,0.6891116513259999,2.17510448946366
"CC(C)(CNC(=O)C(=O)Nc1ccccc1Cn1cncn1)c1ccncc1
",1.7539,0.6412739374840001,2.5194804292780475
"CN(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CSc2nnc(N)s2)cc1
",3.7954,0.550803358808,2.9866179633329453
"C[C@@H](CNC(=O)c1cc(-c2ccco2)on1)N1C[C@@H](C)O[C@H](C)C1
",2.1621,0.9060087646,3.500555235421496
"COC(=O)[C@H](C)NC(=O)c1cc(C)nc2cc(F)ccc12
",1.97362,0.882299366909,2.4669523593677223
"CCC(=O)N1CCC([NH2+][C@@H](c2ccc(Cl)cc2)[C@@H]2C[C@@H]2C)CC1
",3.0015,0.8728478825799999,4.113193991735628
"[NH3+][C@H](C1CC1)[C@H]1CCOC2(CCSCC2)C1
",1.6993,0.8063687724519999,5.107415089591905
"C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)NC3=O)C[C@H](c2ccccc2)O1
",2.1724,0.8452456396119999,3.004769521986104
"O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
",3.7462,0.278946274861,2.247083925921851
"COc1ccc([N-]C2=NC(=O)/C(=C\c3ccccc3C(=O)[O-])S2)cc1
",2.7344,0.7849044135009999,3.5582841722546483
"Cc1ccccc1CN1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
",2.55402,0.873757231381,1.995542951002124
"CC1(C)[C@]2(C)CC[C@@]1(Br)[C@H](Br)C2=O
",3.2926,0.616790855411,5.0570809158649785
"O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)NC(=O)OCc1ccccc1
",2.7527,0.6713353454790001,2.114099459570568
"COc1ccc(CCN2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@]2(C)[C@H]3C)cc1OC
",3.8306,0.396833288355,4.3673473251424
"CCOc1ccc([C@H](C)[NH2+]C[C@H]2CCCS2(=O)=O)cc1[N+](=O)[O-]
",1.1951,0.598885524383,4.24247249928897
"COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1
",-0.2818,0.675327940165,3.1800877051944925
"CCn1nnnc1-c1cccc(C(=O)NCc2ccc(F)cc2)c1
",2.4291,0.7817171557610001,1.995666917702392
"CCOc1ccc2oc(C(=O)N3CCC(C(=O)OC)CC3)c(C)c2c1
",3.16512,0.785064238402,2.1678635438689486
"O=C([C@@H]1COc2ccc(F)cc2C1)N1CC[C@@H](c2ccc(F)cc2)C1
",3.532,0.815333767474,2.913780665788483
"Cc1cc(C[NH2+]Cc2cnn(C)c2)cc(C)c1F
",1.43964,0.881501616997,3.5254283490688376
"CCOc1ccc2oc(=O)cc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1
",2.005,0.381764731016,3.2414597214680665
"CC(C)c1nc([C@H](C)N[C@@H](C)c2cncc(F)c2)cs1
",4.2124,0.8612780835539999,3.378405085143137
"O=C(/C=C/c1cccc(F)c1)NNC(=O)NC[C@H]1CCCO1
",1.3483,0.586455486653,2.7345341204138087
"C[C@H](Nc1snc(Cl)c1C#N)c1ccccc1Cl
",4.494680000000002,0.868003880805,3.0768877276805053
"CCOc1ccc(N2C(=O)[C@@H](C)S/C2=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1
",4.1661800000000015,0.537499226382,3.151362803009372
"COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)cc1
",5.1246,0.499687504275,2.707760502241753
"CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)cc1
",2.4914,0.626571368704,2.0698253610816657
"Cc1cc(C)c2nc(C)cc(C(=O)N3CC(Oc4cccnc4)C3)c2c1
",3.45846,0.712436723267,2.3817072555332075
"C[C@@H]1CN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c2ccccc2S1
",2.1854,0.8193312548649999,3.188496366047212
"Cc1ncsc1C(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.29442,0.813749693673,3.2766565762888438
"CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1
",4.54588,0.7474013990999999,2.3061094461267166
"C[C@H]1CCC[C@H](C(=O)NCc2ccnc(OCC(F)F)c2)C1
",3.168,0.8651422216299999,3.1506125882874305
"CCc1ccccc1NC(=O)[C@@H](C)SCc1cccc(C(N)=O)c1
",3.6083,0.786759350949,2.4175597555063923
"Cc1nc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)nn1-c1ccc(Cl)cc1
",1.98382,0.665885335428,3.4907981895465188
"CCC[NH2+][C@H]1CC[C@H](n2cc[nH+]c2-c2ccccc2)C1
",2.0362,0.867825800505,5.007131404925049
"C[C@@H](C(=O)NCc1cccnc1)N1C(=O)CCCc2ccccc21
",2.4558,0.939472220667,2.569127848153524
"Cc1noc(C2CCN(C(=O)c3snnc3C)CC2)n1
",1.55774,0.84262973992,2.5892704512618843
"C[C@@H]1CCN(C(=O)c2ccc(NC(=O)N(C)C)cc2Cl)C[C@@H]1O
",2.2764,0.8695119740289999,2.976871932114209
"Cc1nc(C)c([C@H](C)N(C)C(=O)NCc2ccnc(OC3CCC3)c2)s1
",3.98884,0.801029457651,3.135842175767636
"Cc1ccccc1C[NH+](C)Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
",3.82832,0.5086985244569999,3.5460515771204832
"C[C@@]1(c2noc(-c3ccc(N)cc3O)n2)CCCO1
",2.05,0.806991309998,3.45531098880285
"O=C(Nc1ccc(O)c(C(F)(F)F)c1)c1cnc([C@H]2CCCO2)s1
",3.9713,0.7864632311900001,3.060895461591352
"COc1cc2ccccc2cc1C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C
",3.9461,0.7832575753509999,3.0011444518548758
"CC1=C[C@@H]([C@@H]2N=N[C@H](S)N2/N=C/C=C/c2ccco2)N=N1
",3.3241,0.6714078884,5.242910039698376
"CC(=O)N1CCCN(C(=O)N[C@@H](C)c2cccc(Cl)c2)CC1
",2.6648,0.905907938733,2.394647865684929
"C[C@H](CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12)Cn1cc[nH+]c1
",1.3489,0.748835531046,3.7737736577148064
"Cc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)NC[C@@H]2CCCO2)cc1
",3.4189199999999995,0.790877546766,3.083570307607838
"CN(C)c1cc(Br)ccc1C=O
",2.3276,0.7246839760070001,2.310572811407837
"N#Cc1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCC2
",4.66758,0.827492013415,2.1394378837959245
"O=C(COc1ccc2ccccc2c1)N1CCC(C2OCCO2)CC1
",2.8301,0.8520601277140001,2.221270778796184
"CCOc1ccc([C@H](C)[NH2+]C[C@@]2(O)CCOC2)cc1[N+](=O)[O-]
",0.7693,0.581796064097,4.088322269774636
"COc1cccc(-c2ccc(=O)n(CC(=O)NCCn3ccc4ccc(F)cc43)n2)c1
",2.8291,0.495384878584,2.34920897585823
"Cc1cccc(NC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
",1.64582,0.904073280532,2.5913981682900307
"CNC(=O)CC1CCN(C(=O)NCc2nc(C)c(C)s2)CC1
",1.81764,0.8930855902760001,2.459031806114877
"Cc1nnc(-c2cccc(C(=O)N(C)[C@H](C)c3ccncc3)c2)o1
",3.27322,0.724582375374,2.7248297663120926
"COc1ccc(NC(=O)[C@@H]2CCC[NH+]2Cc2ccc(Cl)o2)cc1
",2.1276,0.883081751434,4.067239831956304
"C[C@@H]1CCCCN1C(=O)NCCNC(=O)c1ccccc1
",2.0004,0.837121715614,2.2739628451976817
"Cc1nccn1-c1ccc([C@@H](C)NC(=O)N[C@@H](C)[C@@H]2CCCO2)cc1
",3.10842,0.865956755614,3.319831159163789
"CSC[C@H]1CCN(S(=O)(=O)c2c(C)sc3ccccc23)C1
",3.58332,0.83175745097,3.0467240055627407
"COC(=O)[C@H]1CN(C(=O)C2CCN(C(C)=O)CC2)C[C@@H]1C
",0.5124,0.7104458504860001,3.0285086775743735
"CCCc1ccc(OC)c([C@H](N)C[NH3+])c1
",0.8894,0.767721761291,3.2101746512617373
"O=C(C[NH+]1CCCC1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(Cl)cc1
",3.3498,0.8200159422669999,3.7354651274319366
"O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCC[C@H](O)C1
",3.0005,0.778057897158,2.5062208194923308
"O=C(NCC1CCC1)[C@H]1CCCC[NH+]1Cc1cccnc1
",0.9353,0.8592844227869999,4.176273554457628
"Cc1[nH]nc(-c2ccc(S(=O)(=O)NCc3cccs3)s2)c1C
",3.29504,0.726174270318,2.63121169465574
"C[C@H]1CN(c2ccc(Cl)s2)CC[NH2+]1
",1.1734,0.758394718692,4.577133673319037
"Cc1ccc(F)c(C(=O)Nc2cccc(N(CC(N)=O)Cc3ccccc3)c2)c1
",3.87832,0.6210587127189999,2.065046347412407
"C[NH2+][C@@H](C1C[C@@H](C)C[C@H](C)C1)C(C)(C)[NH+](C)C
",0.5436,0.732231894349,5.437083213189763
"Cc1cc(Cl)ccc1O[C@H](C)C(=O)[C@H](C#N)c1nc(C(C)C)cs1
",4.8721,0.7028844736040001,3.3802101625959415
"Cc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccco2)c1
",4.54432,0.576471173558,3.5543570131598123
"C[C@H](CS(C)(=O)=O)[NH+](C)Cc1ccc(-n2cncn2)cc1
",-0.2849,0.824026113437,4.058935384261517
"CN(C)S(=O)(=O)Nc1ccc(-n2nnc(C(=O)[O-])c2N)cc1
",-1.5687,0.715250729186,2.8436459125974487
"Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C
",4.26544,0.684411084579,1.7205899946254704
"COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1Cl
",4.1822,0.878413902119,2.564613028602393
"CN(C)c1ccc(NC(=O)Cc2c[nH]c3cc(Cl)ccc23)cc1
",4.0685,0.7306239354899999,1.9711106605477973
"O=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)NCc1ccc(F)cc1
",2.5807,0.713926142958,2.11203546561128
"C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
",5.2620000000000005,0.594840321019,2.3867190822140643
"CN(C)C(=O)N1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)CC1
",3.3385,0.739540259114,2.9611306102205064
"O=C(NCc1cccc(F)c1)c1ccc(-c2ccccc2)[nH]c1=O
",3.111,0.765171895679,1.8863244427860053
"CCNC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2
",1.3943,0.8565250143809999,2.48120718469408
"CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1OC
",6.292000000000002,0.303224365541,2.1597998694862373
"CCc1ccc([C@@H](C)NC(=O)[C@H](C)Oc2ccccc2)cc1
",3.8937,0.849309265759,2.3791339282378026
"COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCn3cc[nH+]c3)c2)c1
",2.3103,0.519414209055,3.094284152290455
"CC(C)CC[C@@H]1CCC[C@@H]1NC(=O)Cn1nnnc1C(C)C
",2.5176,0.8386279944730001,3.2975048675047764
"CCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(C)s1
",3.71192,0.875810159969,1.968127174808828
"Nc1ccc(F)c(S(=O)(=O)N[C@@H]2C[NH+]3CCC2CC3)c1
",-0.6367,0.677911056088,4.905198570647912
"COc1ccc([C@@H]2CC(=O)c3cc(C(=O)Nc4ccc(C)c(C)c4)c(=O)[nH]c3C2)cc1
",4.1653400000000005,0.64233897952,2.7394157930893956
"C[C@@H](C(=O)NCc1ccccc1)N1CCN(C2C[C@@H]3CC[C@H](C2)[NH+]3C)CC1
",0.517,0.808537922922,4.9767358209751436
"CCOc1c(F)cccc1C(=O)NCc1cc(C#N)ccc1F
",3.16518,0.908400530312,2.131830157589219
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)c1
",4.51968,0.46813470224,2.0475326513523697
"CC(=O)N1CC[C@@H](C(=O)O[C@@H](C)c2cccc(F)c2)C1
",2.2983,0.798905361206,2.822517252975306
"Cc1n[nH]cc1CNC(=O)NC[C@H](CC(C)C)C(=O)[O-]
",-0.07048,0.668993588201,3.781018866310797
"O[C@H](c1cccc(C2CC2)c1)c1occc1Br
",4.0012,0.894754798847,2.9250158066060687
"CC[C@@H]1CN(Cc2nc(C(C)(C)C)cs2)C(C)(C)C[NH2+]1
",2.3768,0.929305711334,4.400282968874898
"O=C(/C=C/c1c(Cl)cccc1Cl)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",3.555,0.824796690661,3.8437792075295563
"Cc1nnnn1-c1cc(NC(=O)N(C)[C@H](C)c2cc3ccccc3o2)ccc1F
",4.08092,0.5424257679550001,2.984453921146025
"COc1ccc(CC(=O)NCc2cc3n(n2)CCC[NH+](CC(C)C)C3)cc1
",1.1952,0.7782296052959999,3.7917243374526852
"COc1cc(OC)c(NC(=O)N2CCSCC2)cc1F
",2.4236,0.931193222632,2.223797663523305
"C[NH+](C)CC(=O)Nc1cccc(CNC(=O)Nc2cccc(F)c2)c1
",1.2304,0.643354969993,2.6365795878249934
"Cc1ccnc(NC(=O)COc2ccccc2Cl)c1
",3.06092,0.922720058612,1.7771258666014411
"COc1ccc(CNC(=O)Nc2cccc(Cl)c2C)cc1
",3.97872,0.866176838331,1.6237625252561596
"COc1ccc(CCNC(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)c3ccc(F)cc3)C2)cc1
",4.4391,0.5428235123049999,2.785536581689488
"CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)Nc1ccccc1O2
",3.1773,0.780776616597,2.9189827176189063
"CNS(=O)(=O)c1cc(C(=O)NC[C@@H](C)Cn2cccn2)c(C)o1
",0.75872,0.786747806929,3.180286799937148
"C[C@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)c1c(F)cccc1Cl
",3.7319,0.752549702032,2.7430876231611254
"Cc1ccc(OCCN2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)CC2)cc1
",2.84642,0.329201308179,2.2589772960730294
"O[C@@H](Cc1ccccn1)c1ccccc1I
",2.9623,0.872034790907,2.561806395766018
"Fc1ccc(F)c(CNC2CC[NH+](Cc3ccccc3)CC2)c1
",2.3019,0.8664146075820001,3.1955937339382423
"Cc1ncc(CNC(=O)N(CC(=O)[O-])C(C)(C)C)s1
",0.51152,0.890170222819,3.150705251216825
"CCN1C(=O)[C@@](C)(C(=O)NCCCn2cnc3ccccc32)Sc2ccccc21
",3.4601,0.490299527815,2.9695105318289063
"CC1(C)CN(C(=O)C(=O)Nc2ccccc2CC(F)(F)F)CCS1
",3.0839,0.8148172012839999,2.881668070262208
"Cn1cc(-c2cccc(C[NH+]3CCC[C@@H]3CC(=O)c3cccs3)c2)cn1
",2.9689,0.6748633667820001,4.1855030486301565
"CNC(=O)c1nnsc1Br
",0.6602,0.772458049261,3.1624027000088466
"O=C(NCc1cccc(CN2CCCC2=O)c1)Nc1ccccn1
",2.5257,0.885948783014,2.0427288479460617
"Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc([N+](=O)[O-])cc1
",4.20282,0.528267742523,2.0050499360683
"O=C1CC[C@@]2(CCCN(C(=O)c3c[nH]c(=O)cn3)C2)CN1Cc1cccnc1
",1.2099,0.8719969025509999,3.6780752249629183
"COCCn1nc(C)c(NC(=O)CCc2cccc(F)c2F)c1C
",2.9958400000000003,0.836253660042,2.236763573220788
"Cc1cccc(Cn2c(CCc3c(C)n[nH]c3C)n[nH]c2=O)c1
",2.05326,0.7601050347789999,2.5123035599560826
"C[NH2+][C@@H](CSC1CCCC1)[C@@H]1CCc2cccnc21
",2.349,0.895959742685,4.216798428081413
"Cc1ccc(-c2nc(COC(=O)c3cc(Br)c[nH]3)no2)cc1
",3.49262,0.702841091179,2.361316763780163
"CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(Cl)cc2)n1
",4.6421,0.424686010236,2.6879070252807193
"CCCCC[C@@H]([NH2+]C)C(C)(C)[NH+]1CCCC1
",0.5858,0.606492410855,5.266493154659298
"COC[C@@H]([NH2+]CCc1c(C)cccc1C)C1CC1
",1.83434,0.787834436296,3.826787112295889
"CCc1noc(CC)c1CNC(=O)N[C@](C)(CC)c1ccccc1
",3.924,0.781635861965,3.226540926574131
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2cnn(C(C)(C)C)c2)C1
",-0.2416,0.69466067528,4.27891287504225
"CO[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccccc2)c1
",3.4912,0.774647658835,2.774588527544536
"CC(C)C[C@H](NC(=O)C1CC1)c1cccs1
",3.3615,0.8197875068800001,2.540984763050908
"CNC(=O)[C@H](C)CN(C)C(=O)c1ccnc(SC)c1
",1.2576,0.83503413415,3.008240702226681
"CNc1ncccc1C(=O)N(Cc1ccc(SC)cc1)C1CC1
",3.65,0.800967264231,2.24972083806259
"CCCN(CC(F)F)C(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1
",3.2985,0.817006565553,3.487578855833732
"CCn1nc(C)c(C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)c1Cl
",3.12734,0.910400323294,2.2162056405284805
"COc1ccc(Br)c(C(=O)N2CCN(CCO)CC2)c1
",1.2078,0.903855711016,1.928684201984844
"CCc1ccc2nc(C)cc(C(=O)N[C@H]3CCC(=O)N(C)C3)c2c1
",2.45622,0.942253914602,2.726969629214773
"Cn1c(=O)c(N2CCC[C@@H](C(=O)NCCSCc3ccco3)C2)nc2cccnc21
",2.1875,0.5796000012129999,3.0698954060448163
"CC(C)c1nn(C)cc1CN(C)Cc1ccc([N+](=O)[O-])c(O)c1
",2.7893,0.649748222217,2.6235511873658925
"COc1c(C)cnc(CNC(=O)C(=O)Nc2cccc(F)c2C)c1C
",2.40946,0.834292324463,2.3218987474888597
"Nc1ccc(F)c(C(=O)NCc2ccccn2)c1F
",1.872,0.8358925280570001,2.159450685179088
"Cc1sc2nc([C@H](C)OC(=O)Cc3coc4cc5c(cc34)CCC5)[nH]c(=O)c2c1C
",4.6832400000000005,0.461269305401,3.240158461123613
"O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccs1)c1c([nH]n(-c3ccccc3)c1=O)N2
",4.7783,0.469625211747,3.5900898534171115
"C[C@@H]1CCN(C(=O)c2ccc(-n3ccnn3)cc2)c2ccccc21
",3.4213,0.712395892269,2.8117560946895974
"CC(C)[C@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1ccc2c(c1)OCCO2
",3.885,0.759195613976,3.0936428183428752
"Cc1cc(Cl)ccc1OC(=O)C1CCN(C(=O)c2ccco2)CC1
",3.69922,0.609742328237,2.098430994035267
"CSc1ccc([C@H](C)N[C@@H](c2cccc(C)c2)c2ccccn2)cc1
",5.55212,0.575358047861,2.9231960504038685
"C[C@@H](O)[C@H]1CCCC[NH+]1Cc1cnc2cnccn12
",0.0475,0.8433842291329999,4.94595802242617
"CCCCS(=O)(=O)N1CCN(c2cc(N3CCCC3)ncn2)CC1
",1.3287,0.7769281351,2.3403578876020585
"O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(F)c1
",1.4218,0.503897529681,3.570897000932864
"CCOC(=O)CN(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
",1.8481,0.593511777961,2.2499549624285944
"CN(CC(=O)N1CCCC1)Cc1[nH+]ccn1Cc1ccccc1
",1.4047,0.817463643106,3.011630014076016
"CCCCOc1cc(S(=O)(=O)N2CCC[C@@H](C)C2)ccc1Cl
",3.9395,0.708662039447,2.449396919909393
"C[C@H](NC(=O)Cc1c(F)cccc1F)c1ccc(-n2cncn2)cc1
",2.9654,0.767976968043,2.6173196375402044
"Cc1nc(C[NH+]2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)cs1
",1.11392,0.911463543738,5.4352472158365615
"CCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2OCC)C1=O
",-0.0872,0.7610974465629999,4.3146400096589215
"O=C(CCCCc1nc2ccccc2s1)NCc1nc2ccccc2[nH]1
",4.2018,0.463746389376,2.1791681508023224
"CC1=NC(=S)[C@H](CNC(=O)c2ccc(Cl)cc2)C=C1
",3.0441,0.8602963490860001,3.2327128272160097
"CC(C)SCc1noc([C@@H]2CC[NH2+][C@H]2C)n1
",1.1504,0.871220184897,4.717054828037094
"CC(C)NC(=O)N1CCC[C@@H](C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)C1
",4.4684,0.613037129771,2.994279373490816
"COc1cc(NC(=O)C2(c3ccccc3)CCCC2)ccc1NC(=O)C(C)C
",4.7402,0.7268871538770001,2.126250777379316
"Cn1c(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc21
",1.8153,0.770048932045,2.0299626482285547
"N/C(=N/O)c1cccc(CN2CC[NH+]3CCCC[C@@H]3C2)c1
",0.0341,0.327316953397,4.326488434659393
"OC[C@H]([NH2+]Cc1cccc2c1OCCO2)c1ccccc1
",1.2548,0.879917856776,3.5108772124433383
"CC(C)c1nc(CC[NH3+])cs1
",1.0509,0.73518714114,3.4753095670664607
"Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1F
",2.63632,0.862570705541,3.021871113660904
"C[C@@H]1C[NH+]=C(N2CCN(C(=O)Cc3ccccc3OC(F)F)CC2)S1
",0.5466,0.857294554872,3.6484973190136616
"COc1ccc2c(c1)[C@H](C(=O)NCCCN1CC[NH+](C)CC1)CC(=O)N2
",-0.5424,0.619134951752,3.763986822337282
"CCCC(=O)Nc1n[nH]c(-c2ccccc2-c2ccc(F)cc2)n1
",4.0164,0.7179707450489999,2.1017605631873426
"COc1cc(OC)cc(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1
",3.5627,0.6936764446979999,2.274170204190364
"CCOC(=O)[C@@]1([NH3+])CCC[C@@H]1CCSc1n[nH]c(=O)n1C
",-0.0655,0.5818288134,4.2134226521660265
"CCCc1ccc(S(=O)(=O)NC[C@H](O)c2ccsc2)cc1
",2.7125,0.818533507571,2.6057850225118937
"COc1ccc([C@H]2CCC[NH+]2CC(=O)Nc2ccc(C)c(F)c2)cc1OC
",2.50982,0.817090475761,3.801229075660388
"C[C@H]1CN(C(=O)Cn2ccc(=O)c3sccc32)C[C@@H](C)O1
",1.6988,0.85512022293,3.385043845350399
"COc1ccc([C@H](O)C(=O)NCc2cc3n(n2)CC[NH+](CC(C)C)C3)cc1
",0.29600000000000004,0.667233134047,4.204112071611805
"Cc1nc(SCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)nc(C)c1C
",2.54646,0.43532864033,2.4666972248969103
"COc1ccc(-c2cc(C)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1
",1.04569,0.550018630687,3.8433518524321713
"C[C@@H]1CN(C(=O)C[NH+]2CCC[C@H](c3nnc4ccccn34)C2)C[C@@H](C)O1
",0.1274,0.8693458801459999,4.648397187775071
"O=C(C[NH+]1CCC[C@H]1C1CCCCC1)NC1CC1
",0.8926,0.776015540659,4.367507577497247
"CN(C)C(=O)c1sc2nc(C(F)(F)F)ccc2c1N
",2.5991,0.87513073271,2.480177558909133
"CO[C@H]1CCCC[C@@H]1NC(=O)N(C)C[C@H](C)c1ccccc1
",3.3891,0.887938885059,3.1742024518790712
"CNC(=O)CN(C)C(=O)NCC(C)(c1ccccc1)c1ccccc1
",2.38,0.849243971882,2.2655461812315885
"CN(C(=O)CO/N=C\c1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1
",1.284,0.534796233132,3.0918111632832925
"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccc(Cl)cc4)ccc32)cc1
",4.71488,0.430083159384,2.7991359882941627
"O=C([O-])c1ccnc(-c2cc(C(=O)[O-])ccn2)c1
",-1.1294,0.7095452208149999,3.2360769644534533
"CN(C)C(=O)c1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21
",5.3681,0.596783439867,3.3598683873560824
"CN(C[C@@H]1CCC[NH+]1C)c1ccc([N+](=O)[O-])cc1C=O
",0.5206,0.493871440536,4.509255714513767
"CCCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O
",2.26114,0.588733620278,2.664201350856468
"COc1ccc(C(=O)N2CCC(c3cc(Cc4ccccc4)n[nH]3)CC2)o1
",3.6219,0.7302654884909999,2.606693245187582
"O=S(=O)(Oc1ccccn1)c1ccc(Br)cc1
",2.6118,0.814916471805,2.045146389532864
"CCO[C@@H](C)c1nc(CN(C)C(=O)c2ccc(C#N)cn2)cs1
",2.77948,0.808686496049,3.1334894785085776
"COc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H](C)C2=O)c(OC)c1
",2.4382200000000003,0.7649303016519999,2.6433208053922126
"CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccco1)n2CC(=O)OC
",2.3866,0.622650399586,2.454581022566765
"C[C@]1(CNC(=O)NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)CCCS1
",0.7896,0.613344187089,4.963421242180361
"O=C(Nc1cccc(Cl)c1Cl)n1cnc2ccc([N+](=O)[O-])cc21
",4.3315,0.526611973683,2.388336647973833
"O=C(Oc1ccc2nccnc2c1)c1ccn(-c2c(F)cccc2F)n1
",3.3129,0.410481505695,2.477889797155969
"COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)n1
",4.1667,0.673785307308,3.4482950591423256
"CCCN(CC)c1cc(C)c(F)cc1[C@@H](C)[NH2+]C
",2.62462,0.823292413987,3.7970406122958895
"CN(Cc1nc2ccccc2o1)C(=O)c1ccno1
",2.088,0.720930759438,2.4762397127552878
"CCCN1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2)CC1
",1.3591,0.903099038348,2.2097539715304344
"CCCCCn1c([S-])nc2c(OC)ncnc21
",1.9309,0.603595870432,3.1295656203020945
"CC(=O)c1ccccc1NC(=O)CNc1ccc(C)c(F)c1
",3.38732,0.81590172984,1.8002091075020168
"C=C(C)Cn1c(=O)n(CC(=O)OC)c(=O)c2c3c(sc21)CCC3
",1.4625,0.633163530305,2.6428079048419657
"CCCN[C@]1(C(=O)[O-])CC[C@H]([NH+]2CCC[C@H]3CCC[C@@H]32)C1
",-0.1254,0.766116433512,5.5641615055787526
"C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1cccs1)C(=O)N1CCCCC1
",1.7563,0.8730006023190001,3.068364522776565
"CCNS(=O)(=O)[C@H]1CC[NH+](CCC(=O)N(C)CC)C1
",-1.5487,0.632451495855,4.791148961371652
"CSc1nc2nc(Cl)ncc2[n-]1
",1.3573,0.51842929412,4.591854683579784
"CO[C@@H](C)c1cccc(NC(=O)NCCc2nc(C(C)C)no2)c1
",3.2646,0.7986795072380001,2.8258766326590905
"Cc1cccc([C@H](C)NC(=O)[C@H]2COCCO2)c1C
",1.89604,0.911273254757,3.0487689391740935
"CC(C)[C@@H]1CCCN1c1cc2c(cc1Cl)C(=O)C(=O)N2
",3.0996,0.841538240026,3.1053005446324735
"CCOC(=O)c1ccc(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)cc1
",3.5763,0.346419365409,2.1535116309634166
"CO[C@H]1CC[C@@H]2OCCN(Cc3cccc(-n4cccn4)c3)[C@@H]2C1
",2.6406,0.8624298579440001,3.507174373781065
"CCN(C(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)cc1)C1CC1
",2.8057,0.913623087365,3.3094527190691903
"CC[C@H]1CCCCN1C(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
",1.9687,0.898716597182,4.309071663691042
"C[C@H](Nc1ccc(CCN2CCOCC2)cc1)C(=O)Nc1cccnc1Cl
",3.0488,0.705317765808,2.56365980198815
"O=C(N[C@H](Cc1ccccc1)C1CC1)c1ccc(-c2ccccc2)[nH]c1=O
",3.793,0.682849844247,2.561222523881641
"Cc1cc2c(Cl)nc3cccnc3n2n1
",2.23932,0.582717341536,2.570041526675116
"C[NH2+][C@@]1(CO)CC[C@@H]([NH+]2CCC3(CCCC3)CC2)C1
",-0.2977,0.669009426467,6.162086339160612
"Cc1ccccc1-c1nc(-c2cccc(OCC(=O)NCc3ccccc3)c2)no1
",4.40722,0.476889024261,1.9795081236472816
"Cc1ccc(NC(=O)[C@H]([NH3+])C(C)C)c(C)n1
",0.90344,0.80958656152,3.3904284693446134
"COC[C@H](Nc1ncnc2ccc(C)cc12)c1ccco1
",3.33082,0.763805563483,2.8540165526377823
"Cc1nc(C[C@@H]2CCC[NH+](Cc3ccn(Cc4ccccc4)c3)C2)no1
",2.26542,0.742637400354,4.216342635359217
"C=CCN1C(=S)N[C@H]2C[C@]1(C)Oc1c(OC)cccc12
",2.6111,0.6814520081829999,4.410060368900832
"O=C(NCc1ccc(F)cc1)C1(NS(=O)(=O)c2cccc3cccnc23)CCCCC1
",3.6715,0.594470004784,2.4091317070596148
"Cc1cccc(C2=CCN(c3cc4c(cc3[N+](=O)[O-])OCC(=O)N4)CC2)c1
",3.52782,0.648929271818,2.68420807972014
"CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O
",2.2321,0.6123006598899999,2.6396573234377687
"C[C@H](O)CCC(=O)N(CCO)Cc1ccccc1
",1.1685,0.7739867838310001,2.420718496911274
"Cc1ccc([N+](=O)[O-])c(N[C@H]2CC[NH+]3CCC[C@H]23)c1
",1.1347200000000002,0.642168432741,4.691765341773492
"CC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C=CC[C@@H]12
",3.1588,0.7753505000130001,3.631253905377512
"COc1ccc(NC(=O)C(=O)N/N=C(/C)CCc2ccccc2)cc1Cl
",3.412,0.452971862937,2.0702219025300472
"O=C(NCc1ccncc1)c1sc(-n2cccc2)nc1-c1ccccc1
",3.9258,0.56696663154,2.2797613575955293
"CC1CCC(NC(=O)N(C)C)(/C(N)=N/O)CC1
",0.9529,0.295539638902,2.9063988895328627
"COC(=O)CCC1CC[NH+](C[C@H]2C[C@H]2c2ccccc2)CC1
",2.0382,0.8191840623630001,4.126399902183212
"COc1cccc([C@H]2Nc3c(F)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]23)c1
",4.569,0.482690361335,3.5301386347867574
"COc1ccccc1Nc1nc(C(C)C)nc2c(C)nn(C)c12
",3.54732,0.779057255161,2.3874539556661407
"Cc1cc(C)cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
",3.68094,0.770850743803,2.174274146415339
"Cc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21
",3.83842,0.819851364973,3.7914751449237576
"C[NH2+]C[C@@H](CC[C@H]1CCCO1)c1ccccc1C
",2.23102,0.822656633283,3.800970891106714
"C[C@H]1CCC[C@](CNC(=O)Cc2cn3ccsc3n2)([NH+](C)C)C1
",1.1479,0.8720552072669999,4.373865297260228
"C[C@@H](NC(=S)NNC(=O)c1cccc(-n2cccc2)c1)C1CC1
",2.3847,0.59604855667,2.818496335017452
"Cc1ccc2ncc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2c1
",2.9342200000000003,0.750864166851,2.5180655373684093
"CCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@@H]2CCCC[C@H]2C)c1
",4.3887,0.7298172841089999,2.683650452585674
"COc1ccc(CN2CCOC[C@H]2c2[nH]cc(-c3ccc(S(C)(=O)=O)cc3)[nH+]2)cc1
",2.4814,0.651400374582,3.5561164596503936
"CCc1cccc(NC(=O)CSCc2noc(CC)n2)c1
",3.0663,0.841100911647,2.188878235816785
"O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1
",3.9021,0.8248871031939999,2.93577149830921
"COC(=O)CCC(=O)Nc1cc(F)c(F)cc1Cl
",2.5099,0.678602716571,1.902536579838067
"O=c1c([N+](=O)[O-])c(Nc2ccc(O)cc2)c2ccccc2n1-c1ccccc1
",4.3481,0.301655339912,2.2173504292780475
"CC(C)N1CCO[C@H](C[NH2+][C@@H]2CCCCC2(C)C)C1
",1.6278,0.847486472083,4.308105368782222
"C[C@H]1SC[C@H](C(=O)[O-])N1C(=O)[C@@H]1CSc2ccccc21
",0.9158,0.8249656651639999,4.271620563603782
"C[C@H](CC1CCCC1)[NH2+]C1CCN(S(=O)(=O)C2CC2)CC1
",1.4752,0.814902130856,3.9266541229030274
"COCCOCCNC(=O)N1CCOC(C)(C)C1
",0.4698,0.719828127878,2.4701825029149926
"O[C@H]([C@@H]1COCCO1)[C@@H]1CCc2cccnc21
",0.8877,0.839373563206,3.86313980060235
"Cn1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc1=O
",2.4598,0.8443958301469999,2.5217627125910607
"C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)c1ccc2c(c1)CCC2
",4.1084,0.490426691238,2.8250968154248284
"CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1
",1.7401,0.770221276041,2.8218480137763606
"CC/C(=N/C)C1=C([O-])C[C@@H](c2ccccc2)CC1=O
",2.2283,0.780612254639,3.4889816225715977
"C[C@H](c1ccsc1)N1CC[NH+]2CCC[C@@H]2C1
",1.172,0.8213958189139999,5.1490027350266585
"CCN(C[C@H]1CCCO1)C[C@@H]1[C@H]([NH3+])C(C)(C)OC1(C)C
",1.3014,0.8375886221950001,4.4599783474865635
"CCCC[NH+](CC)CC(=O)N1CCCc2c1c(=O)oc1ccc(O)cc21
",1.4827,0.7739393319300001,3.9982777658624715
"CCC[C@H]1[C@@H](C)CCCN1C(=O)N[C@@H](C)Cn1cncn1
",2.2768,0.907352939721,3.665033856143116
"CCc1cccc(C)c1NC(=O)Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21
",4.13712,0.634812407851,2.2209414549910353
"CCOc1ccc(CCC(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1
",2.9618,0.778978219074,2.2922172958204943
"CCCN(CC#N)C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1
",4.4246,0.595700624361,2.5158925548579614
"COc1ccc2c(c1)OCC(C(=O)N1C[C@@H]3CC[C@H]1C3)=C2
",2.4819,0.8369581484909999,4.005947624674765
"CCn1c(C[NH+]2CCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
",2.3954,0.495979370937,3.2150380447835047
"O=C([C@H]1C[C@H]1c1cccnc1)N(Cc1ccco1)Cc1ccccc1O
",3.7127,0.716581512692,3.086994749035015
"Cc1ccsc1[C@H]1C[C@H]1C(=O)OCc1nc(C2CC2)cs1
",4.23732,0.742827898929,3.547074588505548
"CCOc1ccc(-c2nc(NC(=O)CSc3nc([O-])cc(=O)[nH]3)sc2C)cc1
",2.40492,0.4473805788600001,2.7580718095117365
"NC(=O)Nc1ccc(C(=O)OCc2nnsc2Cl)cc1
",2.0391,0.843902202932,2.2672103008859423
"CCc1cnc(CNC(=O)N[C@H]2[C@H]3CCO[C@@H]3C23CCCC3)s1
",2.8524,0.88270396213,4.544964025915607
"CCn1nc(CO)c2c1CCN([C@H]1C[NH+](Cc3ccc(C)s3)C[C@@H]1O)C2
",-0.04848,0.704078108636,4.836611306978053
"C#CCCN1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)CC1
",1.7378,0.58788767509,3.2159031122958885
"Cc1cc(C)cc(NC(=O)CSc2nc3cc(Cl)ccc3o2)c1
",4.8288400000000005,0.657297065205,2.101843914985668
"O=C(NCc1ccccn1)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",0.9824,0.875439337334,4.137442406591303
"CCOc1cc(NC(=O)NC[C@@H](C)CC2(C)OCCO2)ccc1C
",3.30442,0.787435320889,3.006337482257253
"C[NH+](CC(=O)Nc1cccc(Cl)c1)Cc1ccccc1[N+](=O)[O-]
",1.9016,0.629286580246,3.3357168823547294
"c1ccc2c(c1)CCN(C[C@H]1CCCC[NH2+]1)C2
",1.1606,0.819692129629,3.745685489863986
"Cc1cccc2[nH+]c(CNC(=O)N(C)CC[C@H]3CCCC[NH+]3C)cn12
",0.66052,0.83663409868,5.22325899731611
"CN(Cc1n[nH]c2c1CCCC2)C(=O)c1cn(CC[NH+]2CCCCC2)nn1
",0.221,0.7785886436139999,3.863222943337535
"C=C(C)CN(CC)C(=O)c1ccc(-n2cccc2)nc1
",2.9105,0.776102059573,2.4388506855013268
"COC(=O)N1CC[C@H]([NH2+][C@@H]2CCc3cc(Cl)ccc32)C1
",1.7314,0.910037562656,4.096677208808947
"COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(N3CCOCC3)[nH+]c2)cc1
",2.7149,0.877362604105,3.4213451371580064
"CCn1cc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
",2.7996,0.717404895164,2.4896306373060955
"CCCn1nnnc1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
",0.7875,0.460769737168,2.398476792204603
"CCOC(=O)N1CCN(c2ncnc(NNC(=O)c3ccccc3Cl)c2N)CC1
",1.7476,0.630261492016,2.339961732027792
"CC(C)COC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
",2.6344,0.600456330518,2.1044671022135457
"CN(C(=O)COc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
",2.7757,0.62501893075,1.89284214659407
"Cc1ccc([C@H](C)NC(=O)CNc2ccc(F)c(C(=O)N(C)C)c2)cc1C
",3.43364,0.800795167255,2.5446728683738176
"C#CCNC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1
",1.4435,0.816717460651,2.5690980886484365
"Cc1nc2nc3ccccc3n2c([O-])c1Cc1cccc(Cl)c1
",3.50872,0.554351423104,2.6295978149318757
"CCS[C@@H]1CC[C@@H](N(C)C(=O)c2ccc([S@@](=O)C(C)C)cc2)C1
",3.9488,0.750505910544,3.806225035691672
"CCc1cc2c(=O)n(CC(=O)NN=Cc3ccc(C)cc3)cnc2s1
",2.47912,0.564334362508,2.357489156003295
"Cc1ccc2c(c1)C(=O)N(C)[C@@H](c1cn(C)nc1-c1cccs1)N2
",3.65332,0.7551924639100001,3.149047413370916
"CC(C)=CC(=O)Cc1ccc(F)cc1Cl
",3.5569,0.703395831369,2.257109272650069
"Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](n4cc[nH+]c4C)C3)n[nH]2)o1
",2.37944,0.79510899234,3.8984581532498472
"O=C(COc1ccc(F)cc1)NNC(=O)Cc1ccccc1F
",1.7337,0.8310106837219999,1.8015549209028272
"Cc1ccccc1[C@@H](CC(=O)N[C@H](C)Cc1cccs1)NC(N)=O
",2.90342,0.714718581073,2.9594675148877365
"COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2nc(C3CC3)oc2c1
",4.0976,0.641194809978,2.2239350711497625
"COc1ccc(OCc2ccccn2)c(/C=C/C(=O)N2CCC([NH+](C)C)CC2)c1
",1.8179,0.730697661805,3.054976506321968
"Cc1ccc(C(=O)N(C)C)cc1N[C@H]1CC[NH2+]C1
",0.44442,0.832619359522,3.6852932661420414
"CN1CCO[C@@H](c2noc(-c3ccccc3O)n2)C1
",1.4453,0.890640068022,3.05523676968863
"NNc1cc(Cn2cc([N+](=O)[O-])cn2)ccc1[N+](=O)[O-]
",1.0334,0.478531856746,2.4815074037830467
"C[C@@H]1CC([NH+]2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)C[C@@H](C)O1
",2.4664,0.866038221339,4.858259125736477
"Nc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H]1CC(F)(F)CN1)C2
",-0.7659999999999999,0.660519698891,3.7353962934735443
"COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(Br)c1OC(C)=O
",3.1367,0.314016331047,3.1925748680753268
"C[C@H]1CCC[C@H]([NH2+]Cc2nc3c(s2)CCC3)C1
",2.2739,0.878973586216,4.424633549913935
"CCCc1ccc(C(=O)NNc2c(Cl)cncc2Cl)cc1
",4.0978,0.783861362731,2.135591469193578
"C[C@H](CCc1ccccc1)Cc1nc(-c2ccc(C#N)cn2)no1
",3.81468,0.66919498047,2.7696262045797067
"NC(=O)C1(NC(=O)c2nc(C3CC3)n3ccccc23)CC1
",0.9594,0.888646003882,2.6789314188406586
"CN1CCO[C@@H](CN2CCC[NH+]3CCCC[C@@H]3C2)C1
",-0.5399,0.755683223619,4.8873520633852126
"O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)C1CCCCC1
",3.8068,0.8571291634370001,3.0745139224806177
"O=C(CCc1cccc(C2CC[NH2+]CC2)n1)Nc1nccs1
",1.5502,0.886851054488,3.392363357186756
"CN(C)C(=O)N1CCN(C(=O)Nc2ccccc2OC2CCCC2)CC1
",2.8391,0.895034879077,2.195655061189232
"COc1ccc(NC(=O)N2CCCSC[C@@H]2CN2CCOCC2)c(OC)c1
",2.3754,0.826491169832,2.9046089144141853
"Cc1ccc([C@H]2C[C@@H]2C(=O)N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)s1
",2.3151200000000003,0.812379962999,3.3544946749614217
"C[C@@H](Nc1cnccc1C#N)C(=O)NCc1ccccc1
",2.07008,0.8824093774940001,2.54449592212076
"O=C(CCC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1)c1ccc(Cl)cc1
",4.1812,0.68773562574,2.634094214943614
"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CCc2ccc(O)cc2)CC1
",4.0353,0.722063415452,2.4893846903767933
"C=CC[NH+](CC=C)CC(=O)c1c[nH]c2ccccc12
",1.6075,0.5772228772469999,3.679602789678364
"CCc1noc([C@@H](C)N2CC[C@H](C[NH+](CC)CC)C2)n1
",0.9396,0.819765313722,4.407442203025257
"CC[C@H](C(N)=O)[NH+]1CCC[C@@H]1c1cccc(N(C)C)c1
",0.7363,0.847294834987,4.666239140027356
"CC[NH2+][C@H](c1ncc[nH]1)C1CCCC1
",1.2243,0.752517139237,4.2300249324088695
"CC(C)Cn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccccc1F
",4.2368,0.595146436117,3.096578756556413
"O=C(c1ccc(CSc2ncn[nH]2)cc1)N(CC1CC1)c1ccccc1
",4.1538,0.615056654546,2.3089062101114344
"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCCC1
",3.4442,0.7522879314219999,2.498809483459942
"Cc1ccc(Br)cc1N1CC[C@@H](C(=O)NC[C@@H]2CCCO2)C1=O
",2.40562,0.8155978080140001,3.0964297943016508
"Cc1cc(C)c(NCc2cccc(Cl)c2)c(C)c1
",4.87736,0.792732891458,1.7630677336842242
"CC(C)NC(=O)Nc1cccc(C(=O)NCc2ccc(Cl)cc2)c1
",3.7999,0.7475705753149999,1.7071939980198696
"Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)C(=O)N4CCCC4)CC3)c2Cl)cc1
",2.1084400000000003,0.663750197454,2.3929263577805533
"O=C(CCSc1ccc(Cl)cc1)N1CCC[C@H](c2nnc3ccccn23)C1
",4.2711,0.575434108738,2.8205614572948683
"CCc1nc(CNc2cc(C)c(NC(C)=O)c(C)c2)cs1
",3.89284,0.851895575592,2.3071001191059093
"CCNC(=O)c1ccc(NCCOC2CCCCC2)[nH+]n1
",1.4066,0.752910709163,3.3449210479227114
"CCN(C[C@@H]1CC[NH+](Cc2ccccc2)C1)C(=O)[C@@H]1CSC(=O)N1
",0.7649,0.811597597325,4.603594798671544
"O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1ccc(Cn2cccn2)cc1
",3.7159,0.412305557698,2.180034082821468
"Cc1n[nH]c2cc(NC(=O)CCN3C(=O)COc4ccccc43)ccc12
",2.62552,0.754736816276,2.3749371817713545
"CC(=O)N1CCc2cc(S(=O)(=O)Nc3c(C)nn(C)c3C)ccc21
",1.7467400000000002,0.922592438832,2.346584519966349
"O=C1CCc2cc(OCCSCc3nc(C4CC4)no3)ccc2N1
",3.1439,0.766377947173,2.6135523644295784
"CCN(C(=O)Nc1ccc(Cl)cc1)[C@H](C)CS(=O)(=O)CC
",3.017,0.861013190282,2.7347763616811966
"Cc1ccc([C@@H](C)Nc2ccc(N)cc2C(=O)[O-])cc1F
",2.25292,0.847321141385,2.9532462864932287
"O=C(CSc1nnc(-c2cccs2)o1)N1CCC[C@@H]2CCCC[C@H]21
",4.0714,0.738156889868,3.1394214968737986
"COc1cccc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c1
",5.2283,0.602161622043,2.057335726469896
"CCN1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1
",2.3604,0.78802981346,2.3373728492388874
"O=C(N/N=C\c1coc2ccc(Cl)cc2c1=O)c1ccccc1Br
",3.9728,0.510864356999,2.2979133469764434
"CC(C)c1noc(CC[NH2+][C@H](C)CC2CCOCC2)n1
",1.5041,0.8308830666629999,3.9675289877682864
"Nc1ccc2oc(N[C@H]3CCCC[C@@H]3O)nc2c1
",2.1254,0.710487058505,3.1870164532368905
"C[C@@H]1C[C@@H]1C(=O)O[C@@H](c1ccccc1)c1cccnc1
",3.3702,0.7819537497300001,2.9832450141532334
"CCc1cccc(CC)c1NC(=O)N(C)Cc1ccccc1F
",4.6144,0.820245397103,2.012333522973833
"O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccccc1
",4.3958,0.721180123212,2.607160143598435
"COC[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)c(F)c1
",3.6646,0.848422018113,2.4275974112008853
"CCC[C@@H](C)[NH+](C)C[C@@H]1CCCC(C)(C)[C@@H]1[NH3+]
",1.1265,0.733661269401,5.488825049382736
"Cc1ccc(N(Cc2ccco2)C(=O)[C@@H](C)Sc2nncn2C)cc1
",3.43052,0.620158523146,2.8701777090461635
"Cc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
",1.73542,0.596694371436,1.8896713895328645
"COC(=O)[C@@H](C)c1ccc(Cl)c(OC)c1
",2.6251,0.7441227559029999,2.313203497415584
"COC(=O)c1sc(NC(=O)Cc2cccc(Cl)c2)nc1C
",3.07272,0.8670366238439999,1.9635412331642657
"N#Cc1ccccc1S(=O)(=O)[N-]c1ccccc1-c1ccccc1
",4.6193800000000005,0.6681680695009999,2.7686675865987147
"COC(=O)c1cccc(N2CCCN(c3cccnn3)CC2)n1
",1.3749,0.8010686316329999,2.294647235660401
"COc1ccc(C(=O)NCCS(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1OC
",2.2146,0.766966660356,2.637837834516933
"Cc1ccc(C)c(NC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
",1.24824,0.6895765745219999,1.9541831189327843
"CNC(=O)c1cccc(CNC(=O)CCC(=O)c2cccs2)c1
",2.387,0.7658840226800001,1.9785236782992757
"C[C@H](Sc1ccccc1Cl)C(=O)Nc1ccncc1
",3.8543,0.8426951015369999,2.364285347777209
"COCc1nc2cc(NC(=O)C[C@@H](C)c3ccc(F)cc3)ccc2o1
",4.2456,0.6980378331579999,2.6420496483744405
"CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)c(C)c1
",2.77502,0.7387174678030001,2.0893451964845258
"CCN1CCc2nc[nH]c2C12CC[NH+](Cc1c(C)nc3sccn13)CC2
",1.37952,0.73919763133,4.826646730423504
"Cc1ccc2c(c1)cc(C[NH2+]Cc1cnn(C)c1C)c(=O)n2Cc1ccccc1C
",2.97216,0.534769059505,3.1027728562676016
"COc1ccc(OCC(=O)Nc2cccc3cnccc23)cc1
",3.2609,0.772786240211,1.76127892337567
"O=C(Nc1ccc(Br)cn1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
",2.6444,0.515536333922,2.3354035655374226
"Cc1ccc(CNC(=O)NCc2cc3n(n2)CCC[NH+](CC(C)C)C3)cc1
",1.63552,0.7299531019390001,3.836402459330806
"O=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1
",1.3016,0.432041009544,3.6717933129832954
"C[C@@H]([C@H](C)C(=O)[O-])S(=O)(=O)C1CCOCC1
",-0.6453,0.6894028994760001,4.0867921906744575
"NS(=O)(=O)Cc1ccc(NC(=O)/C=C/C2CC2)cc1
",1.3798,0.8069345948379999,2.293219653583689
"Cc1cccc(O[C@@H](C)C(=O)N/N=C2\[NH+]=C(N)c3ccccc32)c1
",0.03982,0.713410404489,3.4774618930089254
"NC(=O)C1CCC(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)CC1
",3.7627,0.868265743578,2.7965516373060955
"N#CCC[C@H](C#N)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
",1.74826,0.6154443203719999,3.1799722036420555
"CCOC(=O)c1nc([C@@H]2CSCCO2)no1
",1.0508,0.7454822913770001,3.624877967672373
"O=C1C[C@@H](c2cc(=O)n3ncc(-c4ccc(Cl)cc4)c3[nH]2)CN1Cc1ccccc1
",3.8591,0.529307708982,3.1064794909254534
"CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)Cc2cccc(C)c2)C1
",4.18012,0.568837381974,3.0124963430381264
"COc1ccc(CC[NH2+][C@H]2C[C@H](C)[NH+](C)C[C@@H]2C)cc1OC
",0.1213,0.804347081805,5.008636931916831
"Cc1cccc(C(=O)NCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)c1
",3.1057200000000003,0.4588284091800001,2.2602338448722943
"C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CN1CCCC2(C1)OCCO2
",2.3231,0.833418677646,3.582843531861513
"CCCS(=O)(=O)/N=C(\[O-])c1ccc(-n2cnc3ccccc32)nc1
",1.2672,0.518773706298,3.0052339352117383
"COc1cc(C[NH+]2CC[C@@H](NC(=O)N3CCCC3)C2)cc(OC)c1
",0.6664,0.8469308997660001,3.973647517882794
"COc1ccc(CN(C)c2cc(Cl)nc(N)n2)cc1OC
",2.3658,0.855524876306,2.230855556771692
"CCN(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1ccccc1
",2.7653,0.585544615093,3.5065881097083342
"O=C1N(Cc2cccc(Cl)c2)C[C@H]2C[C@@H](c3ccco3)[NH+]3CCC[C@]123
",2.4539,0.91549559029,5.127536589179805
"Cc1cnc([C@H](NC(=O)N2CC[NH+](C)C[C@@H]2C(C)C)C2CC2)s1
",1.46712,0.882708377023,4.840574486241122
"O=C1CCCC(=O)N1CCS(=O)(=O)[N-]c1ccc(Cl)c(N2CCCS2(=O)=O)c1
",1.754,0.615129264046,3.57721134086646
"COc1ccc([C@H](NC(=O)C(=O)Nc2cccc(F)c2)C2CC2)cc1
",3.0403,0.8116945352509999,2.455198922480617
"O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3ccccc3Cl)o2)C1
",2.5851,0.467236233827,2.9855863764351116
"O=C(CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)Nc1nnc(C2CC2)s1
",3.3679,0.788345552103,3.8815828789112254
"C[C@@H](NC(=O)N(C)Cc1nccs1)[C@@H](C)N1CCOCC1
",1.3937,0.902023097897,3.4245593603438778
"CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(C)(=O)=O)cc1)n2CCOC
",2.8925,0.566041475041,2.338801673657977
"O=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc12
",-0.5738,0.588094789903,3.6145279888654973
"OC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",-0.8029999999999999,0.636777313521,4.650689528978949
"O=C(c1noc2c1CCCC2)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
",2.7797,0.900916060525,3.4249400374027843
"COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1
",3.0028,0.486290138547,2.1521362911216984
"CCC[C@H]1CN(c2nc(CO)cs2)C[C@@H]1NC(=O)C1CCC1
",2.1566,0.8446897335699999,3.4259344245157184
"Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)c(C)c1
",3.69646,0.655228903231,4.2353038340121865
"CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(C)C)C(=O)[O-]
",1.1096,0.6350602612430001,3.763307368884544
"C/C(=N/NC(=O)c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1
",4.2968,0.5060019373929999,2.1806798079918672
"CC(C)Oc1ccc(Br)cc1F
",3.3754,0.745660125191,1.7682579075616849
"CCC([NH3+])(CC)C(=O)N[C@H](C)c1ccc(F)c(F)c1
",1.9427,0.849380497879,3.4128683221361835
"CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCc2nc3ccccc3nc2C)cc1
",3.42742,0.3954566386110001,2.803397714332366
"O=C(Nc1ccc2c(c1)OCCO2)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
",4.9543,0.481665127666,2.135042169346093
"[NH3+]CC1(c2ccc(C(F)(F)F)cc2)CCOCC1
",1.9955,0.8716657400010001,2.9227551182996088
"COc1cc(OC)cc(C(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1
",1.9728,0.79475310691,3.2519148422130577
"NNC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12
",2.2109,0.38210184193,1.8798251588937087
"C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S
",3.8946,0.231231428362,2.4812585529311377
"CCCCN1Cc2ccccc2C(=O)N(C(C)(C)C)C1
",3.5005,0.822998864261,2.466619012174656
"c1cc2c(cc1N[C@H]1CCO[C@@]3(CCOC3)C1)OCO2
",2.1653,0.900421039144,3.8444267574610977
"CC(=O)Nc1cc(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)ccc1F
",0.5795,0.7763203184,3.711267402183213
"CC[C@H](C#N)OC(=O)[C@H](C)Oc1cccc(C(C)C)c1
",3.42268,0.7309800430310001,3.1302683019263546
"COC(=O)[C@]1(F)CCN(C(=O)c2ccccc2COc2ccccc2)C1
",2.9928,0.7643477105679999,2.7532381736886333
"CCc1noc(CC)c1CNC(=O)N1CC[C@@H](C)C[C@@H]1c1ccc(C)o1
",4.38362,0.8231263166060001,3.689521089781508
"C[NH+](CCOc1ccccc1)CC(=O)NC1CCCCC1
",1.029,0.79871575928,3.311593349611302
"CC(=O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1
",1.7277,0.856972431315,2.8787393077281562
"CCCNC(=O)CN(C)C(=O)CN1CCCc2cccc(F)c21
",1.5629,0.872961447165,2.3124121287430643
"COc1ccc([C@@H](NC(=O)Nc2ccccc2C(C)C)C2CCOCC2)cc1
",5.1080000000000005,0.7009514597930001,2.635338115582021
"C[C@@H]([NH2+]Cc1ccc(-c2ccccc2C#N)cc1)c1cccs1
",4.1113800000000005,0.726584406879,3.3136706280493344
"Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCSCC1
",3.63612,0.826550300552,2.108607251417526
"CC1(C)CC[C@@H](CNC(=O)NNC(=O)c2ccc[nH]2)c2ccccc21
",2.8139,0.643494928264,3.146736105579208
"CCCOc1ccc(CN2CCC(=O)[C@H](C(=O)OC)C2)cc1
",2.0394,0.5972741689959999,2.5605440459721205
"CC1(C)CCCN1C(=O)COc1ccc2ccc(=O)oc2c1
",2.5728,0.8156835096420001,2.453065292670628
"COc1cc(F)cc(CNC(=O)Nc2ccc(C)c(C(=O)NC(C)C)c2)c1
",3.6026199999999995,0.70553643242,2.0283771052891653
"C[NH2+][C@H]1CCC[C@H](Oc2ccccc2)C1
",1.5698,0.805089929052,3.740013947017157
"CC[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1C
",2.02802,0.856814721195,2.4263263369372616
"Cc1cccc(C)c1OCCC(=O)N1CCC(C(=O)N2CCCC2)CC1
",2.9333400000000003,0.805830841231,2.074248616282788
"CCn1cc(NC(=O)C(=O)NC[C@H]2C[C@]23CCc2ccccc23)ccc1=O
",1.827,0.816961896299,3.8165887320994902
"CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl
",2.8988,0.818261010977,2.4318561363289266
"C[C@@H]([NH2+][C@H]1CCOC2(CCOCC2)C1)c1ccc(F)cc1
",2.1783,0.930065016812,4.593881038996155
"CN(C)NCc1cccc(OCC[NH+]2CCCCC2)c1
",0.7004,0.732146810162,3.7127364850466105
"Cc1ccn2c(CC[NH2+]C(C)(C)C)nnc2c1
",0.94212,0.87006683741,3.501669527830736
"NC(=O)c1cnc(N2CCC(NC(=O)NC3CCCCC3)CC2)c(Cl)c1
",2.4346,0.7472738911810001,2.327026994661166
"CC[NH+]1CCC[C@]2(CCCN(C(=O)c3cccc(CCC(C)(C)O)c3)C2)C1
",2.3111,0.833195248362,4.539112106093918
"Cc1ccsc1[C@@H]([C@@H](C)[NH3+])N1C[C@@H]2CCC[NH+]2C[C@@H]1C
",0.47942,0.8529325045300001,5.860555988230328
"Cc1nn2c(-c3ccco3)ccnc2c1-c1ccc(Cl)cc1
",4.6181199999999984,0.518483244155,2.2991865783406045
"C[C@H](NC(=O)[C@H]1CCCO1)c1nc2ccccc2n1CC(=O)Nc1ccccc1F
",3.1703,0.644446404968,2.9377769865003
"Cc1nc2cc(NC(=O)CCCSCc3ccccc3)ccc2s1
",5.2568199999999985,0.566218513159,2.070298518275731
"Cc1ccc(-c2noc(CCC[NH+]3CCCN(C(=O)c4ccccn4)CC3)n2)cc1F
",1.94272,0.6583312820830001,3.7328036975986802
"CCC[NH2+][C@]1(CO)CCC[C@H](Sc2ccc(C)c(C)c2)C1
",3.04264,0.837761317879,4.367705383811937
"CC[C@H]([NH2+]Cc1ccc(OC)cc1OC)c1ccc2c(c1)OCCO2
",2.6897,0.8354401043440001,3.422658153249848
"C[C@H]1c2cccn2CCN1C(=O)c1ccc(C#N)cc1
",2.57678,0.793455092265,2.7190577327075585
"COC(=O)c1cn([C@@H]2CCCC[C@@H]2OC(=O)c2cnn(C)c2)nn1
",1.1389,0.78305501671,3.3956108761357964
"Cc1cc(C)n(-c2cncc(N3CCOC[C@@H]3CC(C)C)n2)n1
",2.53044,0.8661783047149999,3.249674086496743
"O=C(NCCC(=O)N1CCCCC1)c1cc2c(F)cccc2[nH]1
",2.4394,0.909219552495,2.1231264862605457
"CCN(C(=O)NCc1ccc(C(=O)N(C)C)cc1)[C@H](C)c1ccc(F)cc1
",3.8202,0.813319770777,2.5333822552106025
"CC[NH2+][C@H]1CCN(c2ccc(Br)cc2C)[C@H](C)[C@@H]1C
",2.9441200000000003,0.896963192483,4.3652385173158965
"C[C@H](CC(=O)OCC(=O)N1CCNC(=O)C1)c1ccncc1
",0.0768,0.799359513956,2.848653475252517
"Clc1ccc(C2=NO[C@H](C[NH+]3CC[C@H](N4CCCC4)C3)C2)cc1
",1.586,0.913805054435,4.371696593545583
"O=C(Oc1ccc(F)cc1Cl)c1ccc(N2CCNC2=O)cc1
",3.2279,0.6814661008399999,2.0828469919087453
"O=C1c2ccccc2C(=O)N1CC#CCO
",0.2783,0.553158475811,2.2816900138098704
"COC(=O)c1ccc(NC(=O)N(C)Cc2nccn2C(F)F)cc1
",2.7287,0.846432792767,2.341807629164844
"Cc1cccc(CN2C(=O)[C@H](C)CN(C=O)c3ccccc32)c1
",3.14072,0.806320729071,2.8217682876801757
"COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N3CCC4(CC3)OCCO4)cc2)cc1
",3.0317,0.6472430527709999,2.8179552619893453
"N/C(=N/OCCCOc1cccc(Cl)c1)[C@H]1CCOC1
",2.4342,0.3632255340990001,2.9977793437643765
"Oc1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21
",4.3578,0.575813472393,3.3045165970754264
"C[C@@]1(C(=O)NCCc2nnc(-c3ccccc3)o2)CCCc2ccccc21
",3.6895,0.7318043447920001,2.9081690522315764
"COc1ccc(NC(=O)Cc2cccc(F)c2)cc1N1CCCCC1=O
",3.5324,0.870723967529,1.9779392607734323
"C=CCn1c2cc(C)sc2c2cnn(CC(=O)N[C@@H]3CCCC[C@H]3C)c(=O)c21
",3.60202,0.651000080599,3.528285659766228
"CC(=O)NC[C@@H]1CCCN(C(=O)c2c(C)[nH]c3ccccc23)C1
",2.46462,0.913415635472,2.5893787018813583
"C=C(C)C[NH+]1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)no1
",2.0954,0.8637687445540001,4.3460494900953
"CC(C)[NH2+]Cc1ccc(N(C)CCS(C)(=O)=O)[nH+]n1
",-1.1517,0.723460899761,4.650906862076552
"CC(C)Oc1ccc(C#N)cc1NC(=O)N(C)Cc1ccc(F)c(F)c1
",4.28758,0.830577284825,2.248640107015124
"C[C@H](C[NH2+]C1CCCC1)[NH+]1CCC(C)(C)C1
",0.1957,0.700293087122,5.817054828037096
"CC[C@H](C)[C@@H](O)CNC(=O)N[C@@H](c1cc(F)ccc1F)C1CC1
",3.1221,0.7113700957610001,3.4264275525296735
"CC(C)(C(=O)N1CCC[C@H](CN2CCOCC2)C1)c1cccc(C#N)c1
",2.40668,0.832384634407,2.9076714377218966
"CCCC(=O)Nc1cc2c(cc1Sc1ccccc1Cl)n(C)c(=O)n2C
",4.4202,0.67216862153,2.4385775663867393
"CCc1ccccc1NC(=O)C[S@@](=O)Cc1ccc(C(=O)N(C)C)cc1
",2.8382,0.8069584068960001,2.641259483459942
"c1ccc(N[C@@H]2CCC[NH+](Cc3ccc(N4CCCC4)nc3)C2)cc1
",2.3412,0.8794130582590001,3.8211052811730974
"C[C@@H]1CCc2c(sc(NC(=O)CCOC[C@H]3CCCO3)c2C#N)C1
",3.26878,0.7877675406649999,3.2433451767456716
"O=C(c1ccncc1F)N1CCCc2cc(Br)cc(F)c21
",3.7153,0.761076838071,2.466906462674673
"[NH3+]CCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",-0.1839,0.858544410764,4.458054816558438
"CC(C)COc1ccc(C(=O)N(Cc2ccc(F)cc2)c2ccccn2)cc1
",5.1025,0.5513397986199999,2.041583890816508
"CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC
",2.8954,0.590650246896,3.457376803483073
"Cc1cccc2c1CCN2C(=O)C(=O)NCc1ccnc(OC2CCC2)c1
",2.5268200000000003,0.844123279681,2.5842676201796806
"COc1ccc(C[NH+]2CCC[C@@H](Cc3noc(C)n3)C2)cc1SC
",2.14612,0.8137371477240001,4.424996012866074
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cc1ccccc1[N+](=O)[O-]
",2.9012,0.681509158054,2.6778213400630357
"CC1(C)C(CNc2ccc(N)[nH+]c2)C1(C)C
",2.177,0.822592856301,4.038027596227454
"O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NC1CC1
",2.3917,0.816613323905,2.0968607519948126
"Cc1cc(C)n(Cc2cccc(NC(=O)Nc3cnn(C(C)(C)C)c3)c2)n1
",4.14374,0.7003099567100001,2.426764731068792
"CCC(CC)NC(=O)[C@H](C)Nc1ccc(C)cc1
",3.10022,0.801689592664,2.322094321087098
"C[C@H](CCc1ccco1)[NH2+]C1CCN(C(=O)c2ccoc2)CC1
",2.0619,0.890806066551,3.786045599346695
"CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCOC)c(=O)c32)cc1OC
",2.4286,0.745099330338,3.0251826643619046
"CNC(=O)c1cc(Cl)ccc1NC(=O)c1cc2ccc(C)cc2[nH]1
",3.74162,0.658955174143,2.071674365413669
"COc1ccccc1CC(=O)NN1C(=O)NC2(CCCCC2)C1=O
",1.5236,0.8268122877320001,2.7375010332804184
"Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)n1
",5.6028400000000005,0.342990389494,3.1805115748009682
"COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1OC
",4.4548,0.609854032354,1.892620592374444
"O=C(Cc1ccccc1OCc1ccccc1)N1CCn2c(cccc2=O)C1
",3.0122,0.682524718613,2.2043854058258905
"CC[C@@H]([NH3+])Cc1cc(F)c(O[C@@H](C)C(=O)NC)c(F)c1
",1.0411,0.832054778378,3.797965254030855
"C[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]1[NH+](Cc1ccccc1)C1CC1
",0.2917,0.710163884186,4.801921672468676
"CCCCC(=O)Nc1ccc(/N=C/c2cccc(C)c2O)cc1OC
",4.58852,0.6923305474070001,2.2760751922205973
"CCCCCC(=O)N[C@H](C)C(=O)[O-]
",-0.1787,0.603933425961,2.9338115992087275
"CCOc1ccc2cc(S(=O)(=O)NCc3ccccn3)ccc2c1
",3.112,0.73763596699,1.966363238772628
"Cc1cc2c(cc1C[NH+]1C[C@H](CO)[C@H](CN3CC[NH+](C)CC3)C1)OCCO2
",-1.78028,0.603097247208,5.340082399534727
"C[C@@H](c1cccnc1)N1CCN(C(=O)N[C@H](C)C(C)(C)C[NH+](C)C)CC1
",1.029,0.8057394251629999,4.002708106507787
"CCOc1ccc(Br)cc1NC(=O)[C@@H](C)NC(=O)C1CCC1
",3.0911,0.7999028612450001,2.3163302742599607
"O=C(CN1CC[NH+](Cc2nc(-c3ccsc3)no2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
",2.8095,0.556586785546,3.4279426384229867
"COc1ccc(OC(C)C)c(NC(=O)N2CCC[C@H](C)[C@H]2CO)c1
",3.1071,0.855547225957,3.055876918916544
"CCN(CCC#N)S(=O)(=O)c1c(Cl)cccc1Cl
",2.91768,0.832772672106,2.334210618299606
"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1
",2.762,0.456586766405,2.4670185064415904
"COC(=O)[C@H]1CN(C/C(C)=C/c2ccccc2)C[C@@H](C)O1
",2.3522,0.798431866626,3.2175194646463563
"COc1ccc(OC)c(NC(=O)c2ncn3c2C(=O)N(C2CC2)[C@](C)(C(=O)NC2CCCC2)C3)c1
",2.5883,0.626713199602,3.227871921777761
"O=C1[C@H]2C[C@H]2C(=O)N1Cc1cnc(Cl)s1
",1.3014,0.743263267846,3.384083427536636
"N#CC1=C(N)OC2=C(CCC/C2=C\c2ccoc2)[C@@H]1c1ccoc1
",4.20188,0.8604186906769999,3.7674354353489368
"COc1ccccc1C[NH2+]C1CCN(S(C)(=O)=O)CC1
",0.1826,0.864985469784,3.137510300885942
"COc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1O
",2.2117,0.658429845809,2.0860245839556253
"COCC[C@H](NC(=O)C=C1CCSCC1)c1ccc(Cl)cc1
",3.9872,0.7684995588660001,3.232753900633588
"O=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1ccc(-n2cccn2)cc1
",1.4595,0.741520175236,3.735262515479097
"CC(=O)NCCNC(=O)Cc1c2c(n(Cc3ccccc3)c1C)CCCC2=O
",2.15862,0.723939856327,2.4093292583919723
"C[C@@]1(C[NH2+]C[C@@H](O)c2ccc3c(c2)OCCO3)CCCO1
",0.6237,0.851042188783,4.152614790270993
"C=CCn1cnc2c(oc3nc(C(C)C)c4c(c32)CC(C)(C)OC4)c1=O
",3.6984,0.652993308764,3.21801025869443
"CCN(CCCNC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O
",1.1898,0.743044441465,2.1086613460667536
"CSCC(=O)NNC(=O)c1cccc(-n2cccc2)c1
",1.6013,0.847841531698,2.1995425160392106
"CNC(=O)c1cc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)ccc1F
",2.8480000000000003,0.562695918291,2.2136959918080517
"CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
",3.2925,0.700042779492,4.3039863532334985
"CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2F)NC(=O)N1
",3.2314,0.788157931787,2.508237603799296
"Cc1ccc([S@](=O)Cc2ccc3ccccc3n2)cc1
",3.85102,0.706484952353,2.588589688591963
"Cc1nnnn1-c1ccc(F)c(NC(=O)CCc2ccc3c(c2)OCO3)c1
",2.40982,0.7427844965829999,2.302778032843939
"Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1C
",2.78154,0.862387895001,1.9094188938529548
"O=C(OCCNc1ccc(-c2ccccc2)n[nH+]1)C1CC1
",1.9278,0.653781165223,3.0737407200538587
"CO[C@H]1CC[C@@H]2OCCN(Cc3ccc(O)c(Cl)c3)[C@@H]2C1
",2.8139,0.92573004017,3.4675682238093484
"C[C@@H]1C[C@@H]1COC(=O)c1ccc(S(C)(=O)=O)cc1
",1.9029,0.787272242036,2.6611938940652937
"CC(C)c1nnc(C[NH+]2CC[C@@]3(O)CCN(S(=O)(=O)N(C)C)C[C@H]3C2)o1
",-1.159,0.694918120249,4.917417213100863
"NC(=O)c1cccc(C[S@@](=O)C2CCCCC2)c1
",2.3669,0.908867991181,2.8062171394452107
"CC[C@H](C)[C@]1(C(C)C)CCC[NH2+]1
",1.7845,0.6695583712300001,5.180689260250446
"CCN(CC)C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(F)c(COC)c1
",2.5145,0.8065133721879999,2.76990756038302
"C[C@H]1Cc2ccccc2N1C(=O)CNCC[NH+](C)C
",-0.3017,0.73997548754,3.679308763355341
"COc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccccn4)[nH]n3)C2)c1
",2.6489,0.637556790916,2.789660620675603
"Cc1ccc(NCCOc2ccccc2C)c(C(=O)NN)c1
",2.39784,0.331325110138,1.9597625631420923
"CCCCOc1ccc([C@@H]2NC(=O)c3oc4ccccc4c(=O)c32)cc1
",3.8047,0.689751625025,2.7141633296137897
"COc1cc(/C=N/NC(=O)c2ccn(Cc3ccc(Br)cc3)n2)c([O-])c([N+](=O)[O-])c1
",2.4482,0.318188797962,2.848376230540389
"Cc1ccc(CNC(=O)c2c(C)cc(C)[nH]c2=O)c(OC(C)(C)C)c1
",3.40746,0.876362473117,2.3850200077036234
"O=C(c1cc(COc2ccccc2)[nH]n1)N1CCCCCCC1
",3.395,0.922336097039,2.054577782023607
"COC(=O)c1ccc(OC(C)C)c(N)c1
",1.8426,0.6132226057410001,1.8362554264962243
"C[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCc2cncnc2C1
",0.3041,0.848994953915,4.052622768718914
"CC(C)[C@H](CNC(=O)N(C)C1CCOCC1)[NH+]1CCCCCC1
",1.2903,0.8087955137980001,4.229082843893192
"O=C1CC[C@@H](C(=O)NCCN2CCN(C(=O)c3ccsc3)CC2)N1
",-0.0993,0.800976124077,2.8158422294244283
"CC[C@@H](C)[C@@H](NC(=O)Cn1nnnc1C(C)C)c1nc2ccccc2[nH]1
",2.5764,0.6765356458640001,3.261621827400053
"CC(=O)c1ccccc1OCC[NH+]1CCC(C(N)=O)CC1
",0.0482,0.747548141726,3.4276723036133943
"COc1ccc(O[C@H](C)CNC(=O)[C@@H]2Oc3ccccc3[C@@H]2C)cc1
",3.1434,0.864972799814,3.1924270421540375
"COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1
",5.6482,0.466620318389,2.8076570420100992
"CC(C)C[NH+]1CCC[C@H](C[NH2+][C@@H](C)C2CCC2)C1
",0.6893,0.7081670044830001,5.7090471062921715
"COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1OC(F)F
",3.9267,0.838381392435,2.293200909874411
"Cc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1
",3.01132,0.774987902534,1.9489501059244676
"CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1C
",2.41034,0.629467781396,3.43958271747041
"C[NH2+][C@@H](Cc1ccc(Cl)cc1)C1([NH+](C)C)CCCCC1
",1.2917,0.826480856489,4.319907053123984
"O=C(NCC(=O)N1CCCCC1)c1cc(F)ccc1O
",1.2736,0.885953455097,1.8911190920947332
"Cc1ccccc1C[NH+]1CCC(NC(=O)N(CCC(C)C)C2CC2)CC1
",2.76242,0.7682721193240001,3.4379525663867376
"COC(=O)c1c[nH]c([C@@]2(C)CCCO2)n1
",1.2219,0.7542852229970001,3.801906519393605
"CN(Cc1ccccn1)C(=O)[C@@H]1CCCN1C(=O)c1ccccn1
",1.7398,0.8655932003669999,2.638629520394326
"Cn1nc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1=O
",2.3548,0.7089096265889999,2.013624695868165
"CCn1c(-c2ccccc2)c(C(=O)[O-])c2ccc(N)cc21
",2.2739,0.749035571265,2.5131878186068772
"O=C(NCCOc1cccnc1)[C@@H]1C[C@@H]1c1cccc(Cl)c1
",3.0337,0.8241646195000001,2.7916825944909043
"COc1ccc(CNC(=O)c2nc(-c3ccco3)sc2C)cn1
",3.0451200000000003,0.7694538420710001,2.39275305968712
"CCc1csc([C@@H]2CCC[NH+](C3CCSCC3)C2)n1
",2.3634,0.923276962499,4.850334142367127
"CC1(C)OC(=O)C(/C=N/[C@@H](C(=O)[O-])c2ccccc2)C(=O)O1
",0.000699999999999,0.452938009051,3.7363318127215006
"O=C(Nc1cnc(-c2ccccc2)s1)N1CCC[C@H](Cn2ccnn2)C1
",3.3457,0.751994873771,3.093348943999404
"O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1ccccc1[N+](=O)[O-]
",4.8243,0.287590280251,2.0714858668409657
"CC(C)c1csc(NC(=O)[C@@H]2Cc3ccccc3S2)n1
",3.922,0.902927023127,2.8840577327075563
"CS(=O)(=O)Cc1ccccc1NCc1cc(Br)ccc1F
",3.7449,0.844679975231,2.1018571482836297
"CC[C@H](NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)C(=O)OC
",1.53274,0.8047749207800001,2.8307749281638164
"CSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccccc1
",4.3676,0.394876972302,2.2911407160779302
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)NC2CC[NH+](C3CC3)CC2)cc1
",0.81192,0.833710681627,3.8180279865784463
"CCN1/C(=C\C(C)=C/c2sc3ccccc3[n+]2CC[C@@H](C)S(=O)(=O)[O-])Sc2ccccc21
",5.3895,0.320314257664,3.786566351776834
"CCc1nncn1CCNC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
",1.38308,0.8667741034119999,2.5810542335662934
"O=[N+]([O-])c1ccc(NC[C@H]2CN3CCCC[C@@H]3CO2)c([N+](=O)[O-])c1
",2.1682,0.6497509394200001,3.2374287494389615
"C[C@@H](NC(=O)c1c[nH]c2cccc(F)c12)c1ccc(-n2cncn2)cc1
",3.3787,0.581509272825,2.7818433296137894
"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(C)c2ccccc2C1
",1.9512,0.8906437184389999,2.9131503454899685
"CC(C)c1cc(C=O)cc(C(C)C)c1O
",3.4515,0.752606611108,2.425705899869006
"O=C(Cn1c(=O)oc2ccccc21)NCc1ccc(Oc2ccc(F)cc2)cc1
",3.8423,0.524077125371,2.001853932510235
"Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)c([N+](=O)[O-])cc1C
",3.27074,0.420846709534,2.7812283857088325
"COC(=O)c1c(C)nn2c3c(cnc12)C(=O)CC(C)(C)C3
",1.97942,0.753746237181,2.6976557661811564
"CN(Cc1[nH+]ccn1C)C(=O)C1CC[NH+](C2CCCCC2)CC1
",0.4252,0.8770369970919999,4.692699912833972
"CC(C)Cc1cc(C(=O)N2CCC(Nc3ncccn3)CC2)on1
",2.3798,0.906991950498,2.5032689243913566
"c1ccc(-c2nnn(Cc3cccc(-c4nnn[n-]4)c3)n2)cc1
",1.1976,0.565304392313,3.1142401074219945
"CN1C(=O)C[C@H](C(=O)NCc2cccs2)[C@H]1c1ccc(F)cc1
",2.7230000000000003,0.931253488423,2.9862122795087505
"CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1
",3.6815,0.561260995517,2.0080747306412423
"C=CCNC(=O)[C@@H](C)Nc1cccc(NC(=O)C2CC2)c1
",2.1377,0.67532908406,2.4940169831287164
"Cc1ccc([C@@H](C[NH3+])Sc2cccc(F)c2)s1
",3.2709200000000003,0.832673836701,3.4617879219906835
"C[C@H]1CN(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)C[C@@H](C)O1
",3.99168,0.875272463143,2.8473069440235257
"Cc1cccc(-n2nnnc2SCC(=O)NC2(C#N)CCCC2)c1C
",2.32382,0.827128947702,2.5508692210087105
"CCc1ncc(CN(C)C(=O)Nc2ccc([N-]S(C)(=O)=O)cc2)s1
",3.3342,0.831725313189,3.3228034333606478
"CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5OC(=O)[C@@H]3[C@@H]5C4)cc2)cc1
",4.9125,0.702598491552,4.219876686863132
"C[C@@H](CCc1ccc(Br)cc1)NC(=O)N1CC[C@@H](C)[C@H](O)C1
",3.1825,0.844238095301,3.13684778401917
"COC(=O)c1ccc(F)c(NCc2cc(C(N)=O)cs2)c1
",2.3848,0.8314256478290001,2.233968554119171
"Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1
",4.25456,0.643821871337,3.2358005575266944
"O=C(NCc1ccncc1)N(Cc1ccc(O)cc1)CC1CC1
",2.909,0.854567919209,2.104327185561246
"CSc1ccc(CNC(=O)C(=O)Nc2cc(F)ccc2C)cc1
",3.11092,0.659442802238,1.9288217441276811
"O[C@H]1CCCC[C@H]1[C@@H]1CCCCC[C@H]1O
",2.4787,0.654989243137,3.3136786323828584
"O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2ccccc2)C(=O)N1CCc1ccccn1
",3.9214,0.455172183606,3.4711602344826167
"CS(=O)(=O)NCC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1
",-1.2529,0.759003932676,2.699914025709475
"Clc1cc(Cl)cc(Nc2cccc3nccnc23)c1
",4.6802,0.711266110235,2.112420691776265
"COc1ccc(C)cc1N1C[C@@H](C(=O)NNC(=O)c2cccs2)CC1=O
",1.87922,0.806375409956,2.6575262379383395
"Cc1ccccc1C[C@@H]1S/C(=N/C(N)=[NH2+])NC1=O
",-0.80108,0.503771888308,3.8752541892189645
"O=C(NCCc1cccc2ccccc12)c1cc(CN2CCOCC2)on1
",2.6325,0.724950101938,2.1748067310687897
"COc1ccc([C@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)cc1O
",4.7425,0.669893171594,2.9713992963497557
"CC(C)c1cccc2sc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)nc12
",2.8824,0.710484010477,2.9424628179432637
"CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)CC1
",1.6558,0.778476128708,1.9987378140158203
"COC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)NC2CCCC2)c1C
",2.02224,0.80576621434,2.657536111595768
"CCCCn1c(=O)[nH]c(=O)c2c1nc(CSC1=N[C@H](C)CS1)n2C
",1.9479,0.8778833957179999,3.624421523589056
"CNC(=O)c1ccc(N[C@@H](C)c2sc(C)nc2C)nn1
",2.08264,0.905099981064,3.03566446071639
"O=[S@@]1N/C(=C\c2cccc(C(F)(F)F)c2)NO1
",1.7069,0.817872624691,3.904952304151077
"CCCc1nn(C)c2c1nc([C@H](C)Cl)n2[C@H](C)CC
",3.9931,0.7500915908820001,3.779217739652194
"C[C@H](c1ccccn1)N(C(=O)c1cc(=O)c2ccccc2o1)C1CC1
",3.5538,0.714268471207,2.8263127036290463
"CCc1cccc2c(/C=C(\C#N)C(=O)OC(C)C)c[nH]c12
",3.58888,0.516036514108,2.578501445365857
"C[C@H](NC(=O)COc1ccc2oc3c(c2c1)CCCC3)c1ccc(S(N)(=O)=O)cc1
",3.2152,0.616547333752,2.791310135331757
"CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)nc2ccccc12
",2.2622,0.605496919965,3.114222384386542
"CNC(=O)c1cccc(OC(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)c1
",2.8599,0.635295007178,2.613806995998578
"Cc1[nH]c2ccc(C(=O)NC3CC3)cc2c1C
",2.67694,0.8118494123610001,1.9445546342137128
"CCC1(CC)CN(C[C@H]2CSc3ccccc32)CC[NH2+]1
",2.3137,0.91968515266,4.310101094427507
"Cc1ccc(CNC(=O)c2nc(N3CCCCC3)c3oc4ccccc4c3n2)o1
",4.19772,0.540021120405,2.5376944237836696
"Cc1nc(C[NH+]2Cc3ccccc3C[C@@H]2C(=O)[O-])sc1C
",0.01964,0.894162830176,4.584519725402549
"Fc1ccccc1N1CCN(c2ncc(Cl)cc2F)CC1
",3.3398,0.8323895131029999,2.0249328512014007
"O=C([O-])c1ccccc1Nc1nc2ccc([N+](=O)[O-])cc2s1
",2.3116,0.585360987037,2.500372240561447
"COc1ccc([C@@H]2[C@H](C(=O)/N=c3/[nH]c4ccccc4s3)c3ccccc3C(=O)N2C)cc1
",4.276,0.492720073278,3.46111190779373
"COCCNc1ccc(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1[N+](=O)[O-]
",0.5447,0.446140893733,4.871669275877336
"COc1ccccc1NC(=O)C(=O)NN/C(C)=C\C(=O)Nc1cc(Cl)cc(Cl)c1
",3.1038,0.311658889384,2.379796652290457
"CC(C)S(=O)(=O)c1ccccc1C(=O)N[C@H](C)C[NH+]1CCCCC1
",1.0558,0.814344982881,3.874901609175111
"O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1
",2.9101,0.7475414592659999,2.692828583482026
"O=C(CCc1nc2ccccc2[nH]1)Nc1ncc(Cc2ccc(Cl)cc2)s1
",4.8349,0.4683623063970001,2.2150118430454206
"C[C@@H]1[C@@H](C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)c2cc(O)ccc2N1C
",4.3647,0.467120515375,3.7850526933097117
"O=S(=O)(C1CC1)N1CCN(Cc2ccccc2)CC1
",1.2964,0.84392424341,1.8910822768578492
"COc1ccc(-c2cc(N3CCC(C(=O)Nc4ccc(C(C)=O)cc4)CC3)ncn2)cc1
",4.2099,0.566544036457,2.1242122440681768
"Cc1ccc(C(=O)CN2C[C@H]3CCC[NH+]3C[C@@H]2C)cc1
",0.92912,0.841119355072,4.434798050590479
"Nc1cn[nH]c1NC(=O)CC[C@@H]1CCCO1
",0.8896,0.718459819584,3.1817890044616703
"c1ccc(-n2cnnc2SCC2CCOCC2)cc1
",2.786,0.79961351906,2.303793882795772
"O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC1)c1ccn2ccsc12
",2.6205,0.71332208036,2.8894408455575413
"COc1ccc(C[NH+]2CC[C@]3(CCC[NH+](CC4CCC4)C3)C2)cc1
",0.949,0.834655562712,5.655443555209633
"COc1cc(C)c([C@@H](C)NC(=O)c2c(C)cc(C)[nH]c2=O)cc1OC
",2.80836,0.868275692227,2.716753388611501
"C=CCN(C(=O)[C@@H]1CCCO1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
",2.9116,0.7006807430750001,2.9956094834599423
"CCCCN[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
",3.81082,0.456235656679,2.6984983534902853
"Cc1ccnn1CCC[NH+]1CCC2(C=Cc3ccccc32)CC1
",2.22512,0.921574667217,4.273575423078713
"Cc1ccccc1NC(=O)CSc1nc(C(=O)[O-])c2ccccc2n1
",2.03252,0.560255643733,2.364854919816945
"CCN[C@]1(C(=O)OCC)CCC[C@H]([NH+]2CCCC2)C1
",0.5191,0.729417787674,4.823721962879947
"CCNC(=O)N[C@@H](C)C(c1ccccc1)c1ccccc1
",3.5261,0.8451360280920001,2.347866691351527
"CN(C1CCN(C(=O)[C@@H]2COc3ccc(F)cc3C2)CC1)S(C)(=O)=O
",1.2592,0.8128500768379999,2.9072640060926567
"Cc1c(F)cccc1NC(=O)N(C)C1CCN(c2ccc(F)cc2)CC1
",4.40592,0.843680146594,2.1350636306649253
"O=S1(=O)N=C(NCc2cccnc2OC2CCCC2)c2ccccc21
",2.6417,0.9066102041700002,2.5225629326992984
"COc1cccc(C(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)c1
",4.6963,0.639893325436,2.9728454649680565
"COc1cc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)cc(OC)c1OC
",3.4365,0.655894718205,2.1066348085380278
"Cn1ncnc1CCNC(=O)c1[nH]c2ccc(Cl)cc2c1Cl
",2.5757,0.76590881029,2.522054870834401
"c1cc(N2CCN(c3ccc4nnnn4n3)CC2)cc[nH+]1
",-0.34,0.663199858122,3.4510084555970053
"COc1cc(Cl)cc(/C=C/C(=O)[O-])c1OC
",1.1203,0.751177664196,2.6723699422535194
"C[C@@H](C(=O)[O-])N(C)c1ccc(C(N)=O)nn1
",-1.8499,0.680489397098,3.6653933045094487
"CC[C@@H](NC(=O)C1C[C@H](C)O[C@H](C)C1)c1ccc(Br)cc1
",4.22,0.844187946424,3.3466493028284603
"C/C=C/C=C/C(=O)N[C@@H](C)CC(=O)[O-]
",-0.2366,0.503620457365,3.7938314736593135
"C[C@H]1CN(c2ccc(C(=O)NCCCn3cccn3)cn2)C[C@@H](C)O1
",1.7118,0.814992314031,3.084980665788483
"COc1ccc(NC(=O)[C@@H]2CCCO2)c(NC(=O)C(C)C)c1
",2.4072,0.875738923989,2.5049177269711844
"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
",2.8219,0.619851544842,2.538129846691678
"C[C@H]1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)O1
",2.5314,0.780017126879,3.0699127122010594
"N/C(=N/O)[C@H]1CN(c2nccc(C(F)(F)F)n2)CCO1
",0.447,0.362649935396,3.41802474043667
"C[C@@H]1CN(Cc2noc(C3CC3)n2)C(C)(C)CO1
",1.9463,0.826118460073,3.4158249584497358
"CCOC(=O)C[C@@H](C)CNC(=O)[C@H]1CCCS1
",1.5875,0.7425267998549999,3.332280954169254
"CCN(c1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cc1)C(C)C
",3.3491,0.7452251499950001,3.2962685894051718
"C[C@@H]1[NH+]=c2ccc(Cl)cc2=C1CCNC(=S)Nc1cccc(Cl)c1
",1.6231,0.7134784540710001,3.689004653189921
"Cc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(C)C)c1
",4.22622,0.863876819699,3.3778572562262923
"CNC(=O)c1ccc(-c2nc(CN3CCN(C(=O)Nc4cc(C)ccc4C)CC3)c(C)o2)cc1
",3.97616,0.57909346755,2.2919743616537858
"Cc1cccc(OC(=O)c2cc(C3CC3)[nH]n2)c1
",2.81472,0.660395935269,2.240087824181961
"CC(=O)N[C@@H](C)C(=O)OC1CCCCC1
",1.3869,0.7282597537569999,2.5260125499484167
"CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
",2.5133,0.6252753370709999,2.370510107008748
"C[C@@H]1CN(C(=O)NC[C@H]2CC=CCC2)C[C@@H](C)S1
",2.8781,0.7749751179269999,3.799948264663212
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2cc(Cl)c3c(c2)OCO3)C1
",0.8641,0.884106974058,4.004084262560308
"CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN1C(=O)COc2ccccc21
",1.3686,0.7408743114990001,2.6347719158839755
"COCCn1nc(C)c(NC(=O)c2cn(C)nc2C)c1C
",1.44056,0.913511960362,2.3960622439139514
"C[N+]1(CCO)Cc2sc3ccc(Cl)cc3c2C1
",3.0072,0.821783041427,3.7168283066060686
"CC[NH2+][C@]1(C(N)=O)CCC[C@H]1CCOc1ccccc1
",1.063,0.7928739275910001,3.9115638484850592
"CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(F)c1
",3.3965,0.77509878266,2.8771152865688503
"Nn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(Cl)cc1
",4.3971,0.523940303591,2.1378119623229463
"COC(=O)C1CCN(C(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
",1.523,0.578213262659,2.395454228077922
"CC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1ccc(C)cc1
",3.91944,0.816337071907,2.7041509380085653
"COc1ccc(Cn2ncc3cc(C(=O)N4CCC[C@H]5CCCC[C@H]54)cnc32)c(OC)c1
",4.2916,0.57450937256,3.1935256633229137
"CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2c2ccc[nH]2)cc1
",2.8793,0.904448842491,2.670349137599485
"CC(C)CCN(CCC(C)C)C(=O)c1cnc[nH]1
",2.9441,0.8022235949959999,2.552749491925981
"COc1c(F)cc(NC(=O)C(=O)NC[C@@H](C(C)C)[NH+]2CCC(C)CC2)cc1F
",1.3675,0.640929039008,3.9943569718573255
"COc1cc(OC)c2c(c1)OC(=O)[C@@H](CC(=O)Nc1nnc(C(C)(C)C)s1)[C@@H]2C
",3.5203,0.571080005943,3.6218665030317996
"COc1ccc([C@@H]2C(N)=NC(=O)N2C)cc1Br
",1.9214,0.912046458891,3.2033054387130933
"CC1(C)CCc2ccccc2[C@@H]1NC(=O)CN1CCCS1(=O)=O
",1.8518,0.921974155748,3.3073452477393466
"CN(C(=O)CCNC(=O)C(C)(C)C)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.2447,0.811607654561,4.032999303690887
"COc1ccccc1NC(=O)CS(=O)(=O)c1cccs1
",2.1691,0.921262847993,1.9958899712156144
"C[C@H](Cl)C(=O)N1CCNCC1
",0.0455,0.58887483673,2.8058203302935105
"CC(=O)N1CC[C@@H](C[NH+](C)Cc2cc(C)n(CC(C)C)c2C)C1
",1.6440400000000002,0.855568051921,4.180194264620413
"O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@H](c1cccnc1)N1CCOCC1
",3.3461,0.537982540151,3.3547797175947363
"O=C(Nc1ccccc1-c1ccc(=O)[nH]n1)[C@H]1COc2ccccc2O1
",2.2154,0.758221358726,2.74379166969476
"CC1=C(C(=O)N(C)C)[C@@H](c2ccc(O[C@@H](C)C#N)cc2)NC(=S)N1
",1.85848,0.817358863027,3.3655950146669493
"Cc1ccc(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)c(=O)[nH]1
",1.97022,0.907434688871,2.804460559180331
"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(c1ccc(Cl)cn1)CC2
",0.3022,0.8007778258920001,3.9769052871717547
"CCC[C@@H](NC(=O)c1cnc(CC)nc1)c1cccs1
",3.3717,0.869707945021,2.810279595055736
"Cc1cc(C(=O)NCc2ccccn2)ccc1N(C)S(=O)(=O)c1ccccc1
",3.14512,0.685902683783,2.066067330446499
"CCOC(=O)c1cccc(NC(=O)c2cc(Br)ccc2OC)c1
",3.8867,0.776190737718,1.7059527537430659
"COc1ccc(CNC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1OC
",4.56242,0.563406397072,2.2085709044272086
"O=C(CN1CCO[C@@H](c2ccc(F)c(F)c2)C1)NC(=O)Nc1ccccc1
",2.6864,0.8584991842199999,2.5966717900001366
"CCNc1cc[nH+]c(CSC(C)(C)C)c1
",2.9642,0.84418216859,3.9889792726500697
"COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1C
",4.04842,0.893234341566,1.6011211100767504
"Cc1cc(N(C)C)cc(C2CCN(C(=O)c3cncs3)CC2)[nH+]1
",2.35142,0.8682182496680001,3.538589003743064
"CS/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
",3.02606,0.48744053039,2.5519943823354296
"COC(=O)c1c(-c2ccc(Cl)cc2)noc1NCc1ccc(F)cc1
",4.5328,0.647252442835,2.1494048656457654
"CCCCCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S
",4.00792,0.334895316619,3.4944698061136386
"Cc1csc(C(=O)N[C@@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)c1
",4.48532,0.790435294257,3.0244516425682244
"O=C(Cn1ccc(C(F)(F)F)n1)OCC(=O)C1=c2ccccc2=[NH+]C1
",-1.4211,0.7094469440510001,3.5471006867260924
"CCc1[nH+]n(C)c2c1NC(=O)CN2[C@H]1CCS(=O)(=O)C1
",-0.6528,0.8196932664030001,4.431439845331775
"C[C@H](Oc1ccccc1F)C(=O)Nc1cccnc1
",2.6267,0.916021959537,2.204559706751569
"[NH3+][C@@H](Cc1ccccc1)c1nnc(SCc2c(F)cccc2Cl)o1
",3.6801,0.6589384588139999,3.1906816943073704
"C[C@H](NC(=O)NCC(C)(C)c1ccncc1)c1ccc(-n2cccn2)cc1
",3.6053,0.684971213294,2.840418043746391
"Cn1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)[nH+]c2cc(N)ccc21
",2.186,0.7057615493899999,2.988163524275585
"CCOc1ccc(NC(=O)CNC(=O)Cc2sc([S-])nc2C)cc1
",2.05342,0.7386076376340001,2.6401065123711884
"C[C@@H]([NH3+])c1ccc(NC(=O)NC[C@@]2(C)CCCO2)cc1
",1.6801,0.789636902081,3.672191653574707
"CCc1noc(C)c1C(=O)Nc1cc(F)ccc1N1CCCCC1
",3.92712,0.891188557824,2.2003773741257646
"CC[NH+](Cc1ccc(C(=O)N(C)C)cc1)Cc1nnc(C(C)(C)C)o1
",1.6739,0.8721192597040001,3.8267239903539187
"CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1cc(F)ccc1F
",3.2605,0.598277191446,2.3686258328361736
"Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)cc1F
",2.01662,0.6934040468880001,2.2876225678005917
"O=C(OC1(C2CC2)CC1)c1csc(-c2ccccc2)n1
",3.9095,0.773000217933,2.430702839925852
"Cc1[nH]c2ccccc2c1C/C([O-])=N/S(=O)(=O)/C=C\c1ccccc1
",2.77832,0.561882537993,2.8442438688960365
"C/C(=N/NC(=O)c1cccc(F)c1)c1cccc(NC(=O)C(F)(F)F)c1
",3.4805,0.482617832573,2.146670009506998
"O=C(c1ccc(C[NH+]2CCCN(c3ncccn3)CC2)cc1)N1CCCC1
",1.0078,0.8898237872579999,3.5636936481419963
"Cc1csc([C@@H](C)NC(=O)c2ccco2)n1
",2.53552,0.8890173985609999,2.6751592385753824
"Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
",5.932919999999998,0.393320963535,2.80058930524906
"C[C@@H](NC(=O)N(CCC(F)(F)F)CC1CC1)c1nc2ccccc2[nH]1
",3.9979,0.794670266369,2.9889924341863026
"CCOc1cc(/C=N/NC(=O)C(F)(F)F)ccc1O
",1.8033,0.654993937263,2.3016842376421653
"O[C@H]1CCC[C@@H]([NH+]2CC[C@@H](c3ccccc3)C2)C1
",1.3623,0.8178185882089999,4.615229916756156
"CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1
",4.9866,0.474340095347,3.358398234207284
"COc1ccc2nc(N[C@@H](C)CN3CCOCC3)sc2c1
",2.4375,0.918902396848,2.65137468630739
"CNS(=O)(=O)c1ccc(CN2CCO[C@H](CC3CCCCC3)C2)cc1
",2.7659,0.836261781997,2.7117004609421556
"Cc1ccccc1[C@H]1C[C@@H](C)[NH+](C[C@H](O)Cn2cccn2)C1
",1.01332,0.877537643383,4.562501604948717
"CN(Cc1ccccc1)C(=O)COC(=O)c1cccc(I)c1
",3.1066,0.556323491628,1.850808965127202
"Cn1ncc2c1CCC[C@@H]2[NH2+]Cc1ccc(F)cc1F
",1.8393,0.919236802437,3.872141133517274
"Cc1ccn(-c2ccc(NC[C@H](O)c3ccccc3Cl)nn2)n1
",2.76962,0.748153005765,2.922443543193893
"CCc1ccc(S(=O)(=O)Nc2cccc(-c3ncc(C)o3)c2)cc1
",4.01322,0.7330722137190001,2.1175956999176204
"O=C(CCn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(c2ccccc2)CC1
",2.7558,0.549087220991,2.3399990882177817
"CC[NH+](CC)CCn1cc(N[C@@H]2CC[C@@H]([NH3+])C2)cn1
",-0.6173,0.642649042989,5.103221962879948
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)s1
",2.10692,0.640496173503,2.3249304429945994
"CN1C(=O)NC(=O)C(=C2C[C@H](c3cccnc3)Sc3ccccc3N2)C1=O
",2.6929,0.581337717456,3.238816844945192
"O=C(NCc1cc(-c2cc3ccccc3o2)on1)c1ccc2[nH]cnc2c1
",3.8941,0.491214762234,2.5001982695303298
"C[NH2+]CCc1cn(Cc2cc(Br)ccc2F)cn1
",1.5687,0.901370823237,3.3801855617385206
"CC1(C)/C(=C/CO)[C@H]2CC[C@@H]1C2
",2.3612,0.5933196408,4.823206015037114
"Oc1cccc(C(F)(F)F)c1F
",2.5501,0.606827729101,2.178510792177068
"O=C(Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCCC1=CCCCC1
",3.3088,0.640984754314,2.5956083281146327
"CCCCN(CC)C(=O)N[C@H]1CCSc2ccc(F)cc21
",4.1942,0.849146424615,2.8962444749238885
"C[NH2+]Cc1cnc([C@H](C)OC)s1
",0.5437,0.761691083512,4.759005471488036
"CCOc1ccc(C(=O)Nc2nc(CN3CCc4ccccc4C3)cs2)cc1
",4.3524,0.647954025435,2.0530756497283296
"CCNC(=O)Cn1ccc([C@@H](C)[NH3+])c1
",-0.0729,0.716307842555,3.7713002558017794
"COc1ccc(C2=NN[C@@H](c3ccccc3OC)C2)c(O)c1
",2.8481,0.904240876525,2.859586867666556
"O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)C1=NN(c2ccccc2)C(=O)CC1
",2.1866,0.80057610006,2.7580417889722337
"Nc1cc(Cl)c(NC(=O)c2ccccc2F)cc1N1CCCC1
",3.9138,0.809269048305,1.9928938558140692
"O=C(c1cccc(Cl)c1)N1CCC[NH+](Cc2ccc(N3CCCC3)nc2)CC1
",2.2662,0.858765606074,3.548940821961009
"Cc1ccsc1CNC(=O)N1CCC(C(=O)N(C)C)CC1
",2.06632,0.93316965374,2.3175945488141334
"C[C@@H](C(=O)NCc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
",5.3439999999999985,0.365811428951,2.7404551437441835
"CCOc1ccc(N(CCC#N)C(C)=O)cc1
",2.35188,0.783377963348,2.0377569255394103
"CC[C@]1(C2CC[NH+](C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O
",2.9254,0.580660803174,4.298108432566266
"CC[C@]1(C)CCCN(C(=O)c2cccnc2Cl)C1
",3.3873,0.754005918978,2.864518189218966
"O=c1[nH]c(Cc2cccc3ccccc23)nc2sc3c(c12)CCSC3
",4.5179,0.54392761433,2.5627057060311116
"O=C(Nc1cc(F)c(I)c(F)c1)c1cnc2ccccn2c1=O
",2.8296,0.502275787223,2.406211167204603
"CCC[NH2+][C@H](CCc1ccccc1)[C@H]1CN(C)CCO1
",1.2918,0.8229071456129999,3.9886672409183976
"CCC(CC)N1C[C@@H](C(C)C)[NH2+]CC12CCCCC2
",2.7815,0.825169763741,4.7528948531426245
"CC(=O)NC(C)(C)c1noc(-c2cccc3ccc(C)nc23)n1
",2.96442,0.796354468089,2.5781479460507573
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CCn1cnc2ccccc2c1=O
",1.6346,0.828676587335,2.9366688982854785
"C[NH2+][C@@H]1CCCCc2c(F)cc(C)c(F)c21
",2.23392,0.708947434517,4.059048749064893
"Cn1cc(C/C([O-])=N/S(=O)(=O)C2CCCC2)c2ccccc21
",1.7519999999999998,0.641080735837,3.1240298087996603
"Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1ccccc1F
",1.43642,0.769478111921,2.588666163506378
"Cc1nc(COc2cccnc2Cl)sc1C
",3.38734,0.7724757515109999,2.327776167656024
"CCNC(=O)[C@H]1CCCN(C(=O)CNC(=O)c2cc3c(s2)CCCC3)C1
",1.7314,0.8265650182559999,2.7796487765992364
"O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1
",1.9928,0.5840354483269999,3.874212031483036
"Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1cccs1)C2
",4.18892,0.518429377859,2.676123819676386
"O=S(=O)(NC[C@H]1COc2ccccc2O1)c1ccc2c(c1)CCC2
",2.2936,0.924999216526,2.6499637869972883
"CC1(NC(=O)c2n[nH]c(=O)c3ccccc23)Cc2ccccc2C1
",2.2104,0.7624034203290001,2.488541834090352
"CCC(CC)[C@H](C)NC/C(Cl)=C/Cl
",3.7197,0.704041237756,3.7076079792992256
"O=C(CSc1nc2cc(Cl)ccc2o1)Nc1cc(F)ccc1F
",4.4902,0.670723527222,2.0947951575892194
"Cc1ccc(C2=NN=C(C(=O)c3c([O-])n(C)c(=O)n(C)c3=O)C2)s1
",-0.04078,0.74854925138,3.5376349341675333
"COC(=O)c1cc(C[NH+]2CCC(Oc3ccc(C)c(C)c3)CC2)c[nH]1
",2.0444400000000003,0.82097535969,3.5484065991235543
"CC[C@H](C)N(C)C(=O)[C@H]1CCC[NH2+][C@@H]1C
",0.6052,0.746065714041,4.740776952950326
"O=C(c1ncccc1Cl)N1CCN(c2ccccc2F)CC1
",2.8365,0.847819742006,1.9215453352087335
"NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)cc2I)c1
",3.4349,0.7341792612800001,1.959976413954436
"COc1ccccc1O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1
",4.408,0.839671850648,2.22121230452478
"NC(=O)c1c(NC(=O)c2cncc(Br)c2)sc2c1CCCCC2
",3.5257,0.763417702988,2.3067329090685083
"C=CS(=O)(=O)NC1CCCCC1
",1.382,0.7365114068269999,2.471684218750495
"COc1ccc(C(=O)Nc2ccc(N(C)C)c3ccccc23)cc1OC
",4.1753,0.7207870008949999,1.8431241153856843
"[NH3+]Cc1ncoc1-c1ccc(F)cc1Cl
",1.876,0.8571697618240001,3.2650594924302903
"CN1C(=O)N=C([O-])C2=NC(Cc3ccccc3)=N[C@H]21
",0.2325,0.776352067014,4.011816117007978
"O=C(/C=C/c1cccs1)N[C@@H](c1ccccc1)c1cccs1
",4.7286,0.6453296641390001,2.6243182624256427
"COc1ccc(OC)c(-c2cc(C(=O)NC[C@]3(O)CCc4ccccc4C3)n(C)n2)c1
",2.7541,0.635858945681,3.0154274038923847
"CC[C@H](C)NC(=O)c1ccc(NC(=O)CNc2c(C)cc(C)cc2C)cc1
",4.19076,0.66005561062,2.411281631509977
"CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F
",4.4499,0.697887002692,3.2638558072502786
"CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
",4.30476,0.549560229339,2.4953652415294005
"CCOC(=O)[C@H](C)Sc1ccc(N)c(C)c1
",2.62092,0.496782752489,2.5515152314197493
"Cc1ccc(O[C@@H](C)CNC(=O)[C@H]2CCCS2)cc1
",2.77412,0.8952217480589999,3.0411578603158453
"Cn1nc(C(=O)Nc2ccccc2OC(F)(F)F)ccc1=O
",1.9312,0.944983056541,2.1324441264175267
"CC(C)Cn1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
",0.6885,0.893169391925,3.349153968955904
"CCC[C@@H]1C[C@H]1NC(=O)c1ccccc1-c1nc(C(C)(C)C)no1
",3.9525,0.87169090067,3.195808961500825
"O[C@H](CSC1CCCC1)[C@@H]1CCO[C@]2(CCSC2)C1
",3.3254,0.846927132404,4.755199914524352
"O=C(NCCC(F)(F)F)N[C@@H]1CCCc2ccccc21
",3.3156,0.8634208714020001,2.61834578938772
"CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)S2
",4.8196,0.487287178018,3.3394738431827564
"CCc1cnc(CN(C)C(=O)N[C@@H]2CCCC[C@H]2OC)s1
",2.8045,0.903710014949,3.390673832312588
"C/C(=N\NC(=O)CCc1c(O)n[nH]c1C)c1cccc([N+](=O)[O-])c1
",1.80492,0.424398942588,2.654416020773235
"CN(C(=O)c1cc2ccccc2s1)[C@@H]1CCC[NH+](CCc2ccccc2)C1
",3.2633,0.711185038339,3.8867768130662217
"CC[NH+](CC)CCC[NH2+][C@H]1CCc2[nH]c3ccccc3c2C1
",0.9034,0.6455678250410001,4.704960562721499
"CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](C)C)[C@@H]3c1ccc(Cl)c(Cl)c1
",3.1882,0.602577239674,3.5081611573482325
"CCCC[C@H]1NN=C(NC(=O)c2n[nH]c3ccccc23)S1
",2.4164,0.809918797173,3.3008500961434573
"Cc1ccc(-c2csc(/C(C#N)=C\c3coc4ccccc4c3=O)n2)cc1
",5.2891,0.443492897994,2.496847855329147
"CCc1ccsc1CNC(=O)N1CCN(C[C@H]2CCCC[NH+]2C)CC1
",1.2049,0.833329356888,4.242399896557713
"COc1ccc([C@@H](O)[C@@H](C)N[C@H](C)c2ccc(SC)c(F)c2)cc1
",4.3289,0.699841941612,3.2157214633112527
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(OC(F)F)c1C
",3.79772,0.77177171631,3.6087055385504776
"CC(C)c1ccc(C2=Nc3ncnn3/C2=N\Cc2ccc(F)cc2)cc1
",4.1218,0.685604023657,2.7190584125405834
"COc1cc(C(=O)Cl)ccc1OCc1ccc(Br)cc1
",4.4157,0.713153158269,1.7973905206661644
"Cc1ccc(-c2cc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)[nH]n2)cc1
",3.02972,0.643259896183,2.384153707434109
"Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCc1ccccc1
",3.39054,0.736712610467,1.8367300823304884
"C[C@H](O)[C@H](NC(=O)COCC[NH3+])C(=O)[O-]
",-4.1396,0.365676636158,4.42131047740984
"CC(C)[C@@H](NC(=O)[C@H]1C=CC(Cl)=C[C@@H]1Cl)c1nc2ccccc2[nH]1
",4.2923,0.7627126445129999,3.9213059951972777
"Cc1[nH+]c([C@H]2CCCN(C(=O)Cc3csc([N-]S(C)(=O)=O)n3)C2)c2sccn12
",2.49332,0.608906780586,4.641137684715419
"C[C@H](Cc1ccccc1F)NC(=O)Nc1ncnn1C
",1.7069,0.900297223821,2.8859400201569496
"Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Cl)c1)N(Cc1ccco1)C3=O
",5.09322,0.45670508288,2.7992879182978605
"CC(C)C[NH+]1CCN(c2ccc3nnnn3n2)CC1
",-1.1198,0.799170032745,4.055995237230811
"Cc1ccccc1-c1ccc(C[NH+]2CCC(=O)N(Cc3ccncc3)CC2)cc1
",2.87442,0.726556900741,3.490719485653253
"O=C(OCC(=O)N1CCCC1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1
",1.4833,0.77775804811,2.6008960653377593
"C[NH+](Cc1cc(Cl)ccc1OC[C@@H]1CCCO1)C1CCS(=O)(=O)CC1
",1.4897,0.809578852735,4.109181857554463
"C[C@@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)N(C)C
",2.3565,0.760252850712,2.6744763650544137
"CCOC(=O)[C@]12CCC[NH2+][C@@H]1CCN(C(=O)c1ccn3nnnc3c1)C2
",-0.7545,0.7553464694230001,4.417287226767809
"Cc1cnc(CNC(=O)N(C)[C@@H]2CCCc3nc(C)sc32)s1
",3.4354400000000003,0.914508110965,3.573195907014304
"COC(=O)[C@]1(F)CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1
",2.3354,0.749073617481,3.3210827309666358
"Cc1oc(-c2ccccc2F)nc1C[NH+]1C[C@@H](C(=O)[O-])[C@H](c2ccc(F)cc2)C1
",1.47662,0.7138502836489999,4.368219280995966
"O=S(=O)(NCC[C@@H](O)C1CC1)C1CC1
",0.2292,0.688209374163,3.065329186757027
"Cc1ccc(CN2CCN(C(=O)[C@H](C)n3cnc4ccccc43)CC2=O)cc1
",2.77672,0.699415791269,2.7255077309666365
"COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccccn2)c(F)c1
",4.977,0.420265049101,2.914613696689985
"Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)c1C#N
",0.2106,0.8556465568709999,4.159775884052107
"O[C@H]1CCCCC[C@@H]1c1ccccc1
",3.0952,0.666178159237,2.424805324872459
"O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1
",2.8385,0.602637931319,2.1804910279251986
"CC(C)(C)CC(=O)N1CCC([NH2+][C@@H]2CCCc3ccccc32)CC1
",3.0546,0.898523166719,3.6757937934614144
"O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1
",2.3819,0.6581460662449999,2.897557003429595
"Cc1ccc(N2CCN(C(=O)Cn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)C[C@H]2C)cc1
",2.42472,0.536185805533,2.973120630212182
"CCN1C(=O)c2ccc(C(=O)N(C)[C@H](C)c3ccccc3)cc2S1(=O)=O
",2.6842,0.8235021099330001,2.8248864065368657
"Cc1ccc2ncc(C(=O)N(C)[C@@H]3CS(=O)(=O)c4ccccc43)n2c1
",2.24332,0.708423743883,3.3373888125905067
"Cc1ncccc1C[NH+]1CCCC[C@@H]1c1cn[nH]c1
",1.4232200000000002,0.8823807881999999,4.659803647861631
"CCC(=O)OC1(C#CCOc2ccc(Cl)cc2)CC[NH+](C)CC1
",1.7227,0.677296253083,3.7244214297785683
"CC(C)[NH2+][C@@H](C)[C@H](C)Cc1ccc(Br)cc1F
",3.1271,0.849136993733,3.9343390883754727
"CCN(CC)C(=O)Nc1ccc(OC(F)F)c(F)c1
",3.3008,0.880529392687,2.083867948049404
"CN(CCCc1cnn(C)c1)c1nc(-c2ccncc2)nc2c1cnn2C
",2.2278,0.524731638075,2.724721819826188
"O=C1N(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
",2.4335,0.790090740985,3.056739604033337
"O=C1CS/C(=N\N=C\c2ccccc2)N1
",1.2395,0.607832266606,2.948768083838882
"Cc1cncc(NC(=O)N2CCC[C@@H]2CN2C[C@@H](C)O[C@H](C)C2)c1
",2.49552,0.922833058716,3.4004780861002297
"Cc1nsc(NCCc2nncn2C)c1C#N
",1.1063,0.887732357806,3.021029081840557
"O=C(C[NH+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CCOCC1
",0.5422,0.870496431762,3.847113550771013
"O[C@H](c1ccc(F)cc1)[C@@H]1CCO[C@]2(CCOC2)C1
",2.4448,0.89297392813,4.038301093345531
"COc1ccc(-n2ccnc2SCC(=O)N[C@H](C)C(C)C)cc1
",3.1337,0.780477911792,2.5522322669701154
"C[C@H](CNC(=O)C[C@H]1CSCCS1)c1nc(-c2ccccc2)no1
",3.195,0.8374158778309999,3.499431024810649
"Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2s1
",4.64394,0.6778069040870001,1.9104288516922523
"CCC(=O)NNC(=O)CSc1nc2c(C)c(C)ccc2cc1CC
",3.06354,0.637690111224,2.4385314053886202
"Cn1c(O)c(/N=N\C(=O)c2ccco2)c2ccccc21
",3.401,0.709362534277,2.8058291557153243
"C[C@@H](NC(=O)Cc1cccc(F)c1F)c1nc(-c2cccnc2)cs1
",3.9032,0.7268006107289999,2.7542249463159365
"CC[C@@H]1CC[C@H](C[NH3+])[C@H]([NH+]2CCC(CC)(CC)C2)C1
",1.5182,0.764918259631,5.628150226741588
"NC(=O)[C@@H]1CCC[NH+]1CCOC(=O)Cc1ccccc1
",-0.6951,0.705338884629,4.103928220954696
"O=C1c2ccccc2[C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN12
",-0.4795,0.719311618455,4.103335332922422
"O=c1[nH]c(N2CCN(c3ncnc4ccsc34)CC2)nc2ccccc12
",2.2544,0.589120850226,2.54344067827485
"COc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2C)n1C
",3.20762,0.62606688429,2.0151205672326267
"CCSC[C@H](C)N(C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
",3.6919,0.779505146643,3.5009492372170543
"Cc1ccc(/C=C/CC(=O)NC[C@H](C)[NH+](C)C2CC2)cc1
",1.58012,0.7912591024600001,4.024131405481676
"Cc1cccc(C)c1OC1CN(c2ccnc(C(=O)N3CCOCC3)c2)C1
",2.43844,0.83062360385,2.4246502375622967
"O=C([O-])[C@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H](c2ccccc2)N1
",-2.2272,0.6985537648010001,4.676208585563934
"Cc1ccc(C)c(N([C@H](C)C(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)c1
",2.4432400000000003,0.852279409823,2.9551594010071245
"Cc1cc2ncc([C@@H](C)NCc3ccc(Cl)nc3)c(C)n2n1
",3.24534,0.738887765572,2.977206080711575
"CC1(CNC(=O)c2scnc2C2CC2)CCCC1
",3.3306,0.889576143818,2.889233525539426
"CCOC(=O)c1c(C2CC2)csc1NC(C)=O
",2.7606,0.834696670185,2.2210147423756723
"O=C(COc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
",4.0813,0.684031425228,1.9666531072785143
"O=C(NCc1nnnn1-c1ccccc1)[C@H]1NCCc2[nH]c[nH+]c21
",-0.6923,0.612870448954,3.897200446957048
"C[NH+](CC(=O)N1CCc2ccccc21)[C@H](CCO)c1ccccc1
",1.2141,0.848762332459,3.701369925909552
"CN(C)C(=O)c1c[nH]nc1[C@]1(C)CCCN(Cc2c[nH]c[nH+]2)C1
",0.8074,0.8893636189399999,4.690498465194967
"Cc1ccc(NC(=O)c2cc([N-]S(C)(=O)=O)ccc2O)cc1Br
",3.68022,0.798743094235,3.0253129739663907
"COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)Cc2c(F)cccc2Cl)cc1
",4.5607,0.533541740371,2.0635230238170656
"CCOc1cc2cc(C=O)c(Cl)nc2cc1OC
",3.108,0.621475783874,2.2531274259919147
"CCCCc1ccc(N2C(=O)C[C@H](N3CCOCC3)C2=O)cc1
",1.9933,0.783744291461,2.5653806061309545
"CCCS(=O)(=O)N1CCc2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2C1
",2.3311,0.648854077614,2.424378105136382
"Cc1cc(C)cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
",4.15508,0.546191560794,2.1800553117001944
"O=C([O-])[C@@H](CCCO)Cc1cccc(Br)c1
",1.1302,0.863428576851,3.0516718259879716
"CCC1CCC(O)([C@H](F)C(=O)[O-])CC1
",0.4057,0.737706822378,3.99269218052002
"COC(=O)C[C@H](NS(C)(=O)=O)C(=O)OC
",-1.3597,0.6288112684030001,2.6839515743386606
"O=C(CN1CC(=O)N2CCC[C@H]2C1=O)c1ccc(F)cc1
",0.8416,0.787465186357,2.6354416066057653
"COC(=O)[C@@]1(C)C[C@@H](CO)[C@@H](c2cccc(F)c2)[NH2+]1
",0.3741,0.7959745357060001,4.345598280629507
"CC[NH+]1CC[C@@H](N(C)Cc2cccc(Br)c2O)[C@H](C)C1
",1.8997,0.8802283008249999,4.675470748418967
"CCC[C@@H](C)NC(=O)COc1cccc(Br)c1
",3.1327,0.864584941464,2.247187656033237
"COc1cccc(Oc2ccc(N/C=C3/CCC[C@H](C)C3=O)cc2)c1
",5.1724,0.7352243481370001,2.713048537865232
"COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)c1cc(C)cc(C)c1)CC2
",2.13586,0.553250212173,2.8540444355093904
"Nc1ccnc2c(Cl)cccc12
",2.4704,0.6728317966740001,1.9508596609553488
"c1ccc(CC[NH+]2CCc3nnc([C@H]4CCCC[NH2+]4)n3CC2)cc1
",-0.2498,0.841293601654,4.995066079755705
"COC[C@H](NC(=O)C1=COCCC1)c1ccc(F)c(F)c1
",2.4628,0.907396472094,3.1747633797478776
"Cc1c(C(=O)NNC(=O)N[C@H](C)CC[NH+](C)C)oc2ccccc12
",0.60832,0.615964212101,3.578606504280007
"Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C1CCCCC1
",4.93274,0.554064877181,2.594624262180565
"COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)[C@@H](C)n2cncn2)C3)c2ccc(C)nc12
",2.65492,0.464953540637,3.3320625287269903
"Cc1ccccc1CCCn1nc(C(N)=O)ccc1=O
",1.28342,0.899718620881,2.0643245866002293
"CC(C)C[C@@H](C)NC(=O)c1nc(C(C)(C)C)n[nH]1
",2.2666,0.86497284985,3.1911685787443345
"C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)c2ccccc2)c1
",3.5263,0.8058239411120001,2.47620231802264
"O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1cc2c(cc1O)OCO2
",1.5519,0.796316915916,3.26397325935894
"COC[C@@H](C)N(C)C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",-0.6427,0.690591518176,4.4109023370614
"CCOC(=O)C[NH2+]CC1CC1
",-0.4771,0.570651633145,3.8477434132203068
"CN(Cc1nccs1)C(=O)c1cccc2cn[nH]c12
",2.2916,0.796804421661,2.5149762162517892
"CCn1c([C@H](CC(C)C)NC(=O)Cc2c[nH]c3ccccc23)nc2cccnc21
",4.3786,0.471624241323,2.9148849525888707
"COCCOC[C@H]1CC[NH+](C2CCCC2)C1
",0.4968,0.6825248393000001,4.6918934532416765
"Cc1ccccc1-c1nc2ccc(NC(=O)c3ccco3)cc2o1
",4.64852,0.570392714412,2.0356950017922166
"CCCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OC)c(OCC)c1)C(C#N)=C(N)O2
",4.45028,0.569279886303,3.044463968006757
"CO[C@@H](C)c1nc(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2)s1
",3.83872,0.7521543850660001,3.0896626494578636
"COC(=O)c1cccc(S(=O)(=O)[N-]c2cccnc2C)c1
",2.57072,0.8082203951610001,3.0280359281244777
"CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(Cl)c(Cl)c1
",1.6297,0.7822496934309999,2.8482950429998795
"COc1ccc(-c2cnc(C[NH2+]C[C@H]3C[C@@H]4C=C[C@H]3C4)s2)c(OC)c1
",3.1029,0.765002191409,4.9819040889759885
"COc1ccc(C[NH+](C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cc1F
",1.2048,0.8933739221250001,4.244760268256243
"CCn1nc(C)c(NC(=O)NCCC[NH+]2CCCCC2)c1C
",1.10024,0.698285057149,3.618194573067649
"O=C(NCc1ccc(OCC(F)(F)F)cc1)NOC1CCCC1
",3.3011,0.7723078852509999,2.3905490037430663
"c1cc([C@@H]2CC[NH+](C3CCCCC3)C2)n[nH]1
",1.1146,0.778974704152,5.269991366498633
"CCCNC(=O)CNC(=O)C(=O)Nc1ccc(N(C)C)cc1
",0.3335,0.675855688514,1.932411049494448
"O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1CCc1ccccc1)CCCC4
",3.9643,0.458502484244,2.6149042525173947
"CCOCc1ccc(NC(=O)N2CC[C@H](C)[C@@H](O)C2)cc1
",2.4577,0.89535835847,2.8048524503047663
"Cc1ncccc1C(=O)NCCOCC(=O)[O-]
",-1.11368,0.666514706234,2.5928403952611774
"Brc1cnc(OC2CCCC2)cn1
",2.5605,0.7984490432510001,2.515307361344858
"C[C@@H](NCCc1nc(-c2ccccn2)cs1)c1cccnc1Cl
",4.1468,0.656187992588,2.9113406624925044
"O[C@H](Cc1ccc(F)c(F)c1)c1cccc(C(F)(F)F)c1
",4.2597,0.8058944978910001,2.4326041812300687
"CC[NH2+][C@H](Cc1nccs1)[C@@](C)(CC)N1CCOCC1
",1.1384,0.83113411639,4.4590723505093495
"N#Cc1ccc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1
",2.89598,0.8285193418800001,2.7994896454032627
"C[NH+]1CCC(NC(=O)NC[C@H](c2cccc(Cl)c2)[NH+]2CCCC2)CC1
",0.0361,0.6003542388750001,4.866954307096002
"O=C1C[C@@H]([NH2+]CCC2=CCCCC2)C(=O)N1c1cccc(Cl)c1Cl
",3.0792,0.633817246439,3.8389177753618653
"CC(C)[C@@H](NC(=O)[C@H]1CC=CCC1)C(=O)N1CCOCC1
",1.3423,0.804890427608,3.0401314594312323
"CN(Cc1nccs1)C(=O)c1cccc(-c2noc(CC(C)(C)C)n2)c1
",4.0539,0.6525353549289999,2.5454920816659783
"C#Cc1cccc(NC(=O)C(=O)NCc2ccccc2Oc2ccccc2)c1
",3.7151,0.516412250743,2.0796451515002694
"O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCOCC1
",1.5482,0.799477822104,2.1462473900227947
"COC(=O)[C@@H](NC(=O)CN(C)C(C)=O)c1ccc(F)cc1F
",0.7734,0.8283144814910001,2.759463298132641
"C[NH2+][C@H](c1ccc(Br)o1)[C@@H]1CCCCO1
",1.8455,0.919966838083,4.348867020687671
"C[C@H](NC(=O)NCc1cccnc1)C12CC3CC(CC(C3)C1)C2
",3.4857,0.874059541706,3.9799287511598265
"CC(C)(CO)CNC(=O)Nc1ccn(-c2ncccc2Cl)n1
",2.0607,0.788525926374,2.6212383634919263
"CCc1cccc(OC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1
",1.8749,0.514324051904,2.7451263603767093
"Cc1cccc(-n2c(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)nc3ccccc3c2=O)n1
",1.87462,0.461853419478,3.0987791883148597
"C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH+]1CCCC1
",1.3299,0.789511311121,4.310031501623362
"CC[C@@H](C)[NH+](CC)C/C(N)=N/O
",-0.5639,0.235513267121,5.273955110126376
"[NH3+][C@@H]1C=C(Cc2nc(-c3ccccc3)cs2)CCC1
",3.0734,0.846069884937,3.3861426737845357
"NC(=O)[C@@H]1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)C1
",1.8613,0.8340768893960001,2.681022992776567
"CCC[C@@H](C)C(=O)NC[C@@](C)(O)c1ccc(F)cc1F
",2.7247,0.839914299243,3.119955674930708
"CCc1nn(C)cc1CNC(=O)N1CCOC[C@H]1C[C@@H](O)c1ccccc1
",2.0166,0.817053571772,3.4003785682730383
"C[C@@H](C(=O)N(CCC(N)=O)c1ccccc1)c1ccc2ccccc2c1
",3.8519,0.713308716542,2.5606980489485083
"C[C@@H]1CN(CCCC[NH2+]Cc2cc(F)ccc2Br)C[C@@H](C)O1
",2.541,0.7423180802600001,3.967269908386687
"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1nc2ccccc2[nH]1
",2.9239,0.780481689501,2.395470577222637
"CCCOc1ccc([C@H](O)[C@@](C)(CC)C[NH3+])cc1
",2.167,0.783649315379,3.577758827346297
"N#CC1=C(N)OC2=NC=NC(=O)[C@@H]2[C@@H]1c1cccc(C(F)(F)F)c1
",2.09628,0.8529824889300001,3.9224426531822782
"C[NH+](C)Cc1cccc(CNC(=O)NC[C@H](O)c2ccccc2F)c1
",1.003,0.612941743913,3.3053072741289684
"C[C@@H](SCCn1cc[nH+]c1)c1nc(N)nc(Nc2ccccc2)n1
",2.3074,0.6849541749789999,3.9728470837005867
"CCOC(=O)C1=C(C)[C@@H](C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)C(C)=N1
",-0.9166,0.6855164844220001,3.8502385507114703
"COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C
",2.8491,0.7869290266169999,3.0679800158920747
"Cc1cc(C[C@H](C)[NH2+][C@H](Cc2ccccc2)C2CC2)n[nH]1
",2.23382,0.806471538161,3.957656896197856
"C[C@@H]1C(=O)NC(=O)C[C@H]1c1cc(Cl)cc(Cl)c1
",2.7596,0.794439024773,3.240644840883835
"Cc1nn(C)cc1[C@H](C)Nc1nccc(OCc2ccccc2)n1
",3.27062,0.7414753849,2.7753472461468345
"CCn1cc[nH+]c1CNc1cc(OC)ccc1F
",2.0819,0.886002312303,3.332815425991916
"C[C@H]1C[NH+]2CCC[C@@H]2CN1c1n[nH]c(N)n1
",-1.3573,0.581072547624,5.581408128892733
"COC(=O)[C@H](CC[NH+]1C[C@@H](C)[C@H](C)C1)NC(C)C
",0.0868,0.680674504378,4.863856183215248
"CC[C@H](C)[C@@H](NC(=O)c1csc(NC(C)=O)n1)C(=O)[O-]
",-0.0041,0.789454236841,3.370132162593989
"CC(C)COCCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
",3.5928,0.7329317529359999,3.0322534173156215
"CC(C)C(=O)Nc1ccc(N[C@H]2CCCS[C@H]2C)cc1
",3.9771,0.8511103061740001,3.093531214014268
"O=C(CNC(=O)NC[C@H]1CCN(c2ccccc2)C1)Nc1ccccc1
",2.4508,0.747303224146,2.3177947061320068
"Cc1cc(C)cc([C@@H](O)C2(C#N)CCCCC2)c1
",3.81092,0.8316665152689999,3.2902320353728127
"Cc1ccccc1[C@H]1C[C@H]1C(=O)Nc1c(F)cccc1Br
",4.63882,0.822259035016,2.811214640656788
"COC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)o2)sc2c1CC[C@H](C)C2
",4.74872,0.402961230445,2.8935010052909864
"CC(=O)c1cccc(NC(=O)c2cn(C3CC3)c3cc(N4CCN(C(C)=O)CC4)c(F)cc3c2=O)c1
",3.5989,0.538282180338,2.5000300325402254
"O=C(Cc1cccs1)N1CCC[C@H](OCc2cccnc2)C1
",2.8934,0.844702560015,2.666500037573572
"O=C(CCc1ccco1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",2.7641,0.747453512053,2.2147590239526025
"COc1cccc(-c2n[nH]c3c2CN(C(=O)c2ccc(C(C)=O)cc2)CC3)c1
",3.4864,0.6928678605320001,2.227416583124203
"C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N(C)C1CCOCC1
",3.8094,0.8144099721189999,2.8088140653568328
"COc1ccc(Cc2ccccc2)cc1C=O
",3.0985,0.7392961708920001,1.7047692506003678
"CCN(C(=O)CN1CC[C@@H]([NH3+])[C@H](C)C1)c1ccccc1
",0.9918,0.904134769353,3.4770400052230577
"c1cnc2cc(N[C@@H]3CC[NH2+]C3)ccc2n1
",0.3774,0.7778516991680001,3.8708380847292285
"Cc1[nH]c([C@H]2CC(=O)N(C(C)C)C2)[nH+]c1-c1ccccc1F
",2.66762,0.927219129488,3.8817338682069984
"COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)n(-c2ccccc2)c1C
",4.66234,0.44243180692,2.039448964781005
"Fc1ccc([C@H]([NH2+]C2CCN(Cc3ccccn3)CC2)C2CC2)cc1
",2.8998,0.869747910372,3.474971377696632
"C[C@H](CNCc1cc(F)cc(Br)c1)[NH+](C)C
",1.2108,0.8432700480509999,3.8155692564644714
"C[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc(-c2ccc(Cl)cc2)s1
",3.4599,0.83817884488,4.28141793203216
"C[NH+](C)CCn1cc(N[C@@H]2C[NH+](Cc3ccccc3)C(C)(C)C2)cn1
",0.0755,0.68421383984,4.881888899807984
"[NH3+][C@H](CCC(F)(F)F)Cc1ccc(I)cc1
",2.7867,0.8091006735140001,3.518192512278424
"COc1cc(Br)cc(C)c1NC(=O)N(C)CCOc1ccccc1
",4.30882,0.763062272808,2.1101418740244617
"C[C@H](C/C([O-])=N/S(=O)(=O)c1ncccn1)Cc1ccc(Cl)cc1
",1.8464,0.4517959095970001,3.4502505362008846
"C[C@H](O)CCNC(=O)NCC(C)(C)c1ccncc1
",1.4293,0.7356166815909999,2.8383389966923964
"O[C@@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1csc(-c2ccc3c(c2)OCO3)n1
",2.2605,0.7438761824179999,3.853877300693882
"CC(=O)c1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1
",4.1682,0.539248841267,1.8679652454615905
"Cc1ccc(F)c(C[NH+](C)CC(=O)Nc2ccc(Br)cn2)c1
",1.94502,0.8536316636229999,3.5926783827088897
"O=C(NCCCOC[C@H]1CCCO1)c1ncn[nH]1
",0.1202,0.692426766182,2.9639840992334783
"CN1CC[NH+](C)C[C@H]1[C@H](N)c1cc(F)ccc1F
",-0.2067,0.7931427040860001,4.688923922618701
"C[C@@H](C(=O)Nc1cnn(C)c1)[NH+]1CCC(Cc2ccccc2)CC1
",1.2847,0.8792548432899999,3.7433097879528563
"Cc1ccc(C)c(C(=O)/C(=C(/[S-])NC2CC2)[n+]2cccc([O-])c2)c1
",1.97244,0.393741026323,3.6434782585354735
"CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(F)F)s2)C1
",0.9937,0.889941482511,3.5565975765740543
"CC(C)C1([NH3+])CN(C(=O)[C@H]2CCO[C@@H]2C)C1
",-0.1097,0.73756638044,4.4347954873777535
"C[C@H](SCc1ccccc1)C(=O)Nc1sccc1C(=O)NC1CC1
",3.9007,0.7612856237510001,2.5947390423301915
"Cn1c(C2CC2)nc2cc(NC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)ccc21
",2.8432,0.895729428384,3.4020370012672814
"O=C(Nc1cccc(Cl)c1)c1csc(-c2cccs2)n1
",4.7773,0.7211752436609999,1.987885291412656
"Cc1nn(C)c2sc(C(=O)NOCC(N)=O)cc12
",0.08992,0.788212684702,2.7553724118631866
"C[C@@H]1CCC[C@](C[NH3+])([C@H](O)c2ccc(F)cc2)C1
",2.2975,0.853123603972,3.9358837216767855
"O=C(NCC(=O)N1CCCCC1)NC[C@@H](c1ccccc1)[NH+]1CCCC1
",0.7181,0.712762049524,3.688103005727149
"N#CC1(NC(=O)c2cc(Br)c[nH]2)CCCC1
",2.34338,0.874701552414,2.7612130907329457
"N#Cc1cc(-c2cncc(C(=O)[O-])c2)ccc1Cl
",1.63718,0.8263116722820001,2.6771935798380686
"Cc1cc(C(=O)N2CCC[C@H](c3noc(C)n3)C2)[nH]n1
",1.42934,0.904487750171,3.229191335946424
"CC(=O)NCC[NH2+]C[C@@H]1Cc2ccccc2S1
",0.4029,0.760442674357,3.9882450059781247
"COc1ccc([C@](C)(O)[C@@H](c2ccccc2)c2ccccn2)cc1
",4.1298,0.7393514386059999,2.8578321332674097
"CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1
",1.92502,0.665114681927,2.991594552062802
"Cn1c(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH+]c2ccccc21
",1.4115,0.489959066326,3.0307288689080387
"OCc1nc2ccccc2n1Cc1ccc(F)cc1
",2.716,0.778379703731,1.7788215309371047
"Cc1noc(C(C)C)c1C(=O)NC[C@@H]1COc2ccccc2C1
",3.08752,0.930063734289,2.9045256841298794
"Cc1cc(C)c(-c2c3ccccc3[n+](C)c3ccccc23)c(C)c1
",5.40976,0.316433197288,2.3404536184696556
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2C[C@H]3CCC[C@H]3C2)C1
",0.4935,0.765123381894,4.558922795682081
"COC(=O)[C@H]1Cc2ccccc2N1C(=O)c1cc2c(F)cccc2s1
",3.7849,0.637644850013,2.7782684999454044
"O=C(NCCCC(=O)N1CC2(CCCC2)c2ccccc21)c1ccco1
",3.6482,0.8136324194769999,2.8658600907473915
"Cc1cc(N[C@H]2CCC[C@H](C)C2)[nH+]cc1N
",2.38192,0.8041466603,4.368817904960172
"C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)[NH+]2CCC[C@H](O)C2)[C@@H]1C
",0.3554,0.71587418213,4.99405797666992
"C[C@@H](N(C)[C@@H]1CC[NH2+]C1)C1(C)CC1
",0.4425,0.687111582371,5.433418190609677
"CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1
",1.3116,0.6865106343100001,3.871395631947663
"Cc1cc2c(n1C1C(C)(C)C1(C)C)CC(C)(C)C[C@H]2O
",4.40942,0.772170012131,3.6389790473062713
"CN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
",2.324,0.514461066019,2.919306083979553
"CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(C#N)cc2C)C1
",1.0205,0.908707949941,2.981571043490732
"O=C(NCc1ccc(COCc2ccccc2)cc1)c1ccncc1F
",3.8675,0.681164042979,1.899322404443419
"COc1cc2c(cc1Cl)-n1cccc1C1(CC[NH2+]CC1)N2
",2.1173,0.850587267262,4.191057914554556
"CC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O
",1.9263,0.523632112436,3.5627301300470595
"CCC1(CC)CC[NH+](C[C@@H](C)C[NH2+]C)C1
",-0.0893,0.635531115641,6.026352041849152
"CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccsc3)CC2)CC1
",1.0639,0.804897452167,2.2333963786506508
"CCOC(=O)[C@H]1CCC[NH+](Cc2cc(Br)cc(OC)c2O)C1
",1.5213,0.776201886981,4.223728574944877
"C=CCSc1nc2ncc3c(n2n1)C[C@H](c1ccc(C)cc1)CC3=O
",3.62352,0.517471406458,3.2256946917113867
"CCOC(=O)[C@@H](C)CNC(=O)Nc1cc(F)ccc1N1CCCCC1
",3.1367,0.762293430375,2.5858967246784186
"CCOc1ccc([C@@]2(C[NH2+]C3CC3)CCC[C@H]2C)cc1
",2.8689,0.84137224527,3.984090973991131
"CC(C)Oc1ccc(S(=O)(=O)N(C)Cc2nccn2C(F)F)cc1
",2.8861,0.756417816242,2.4634311471852843
"Cc1ccc(CN(C)C(=O)c2nc(-c3ccccc3)[nH]c2C)c(C)c1
",4.27416,0.7431326791399999,2.2082409065063136
"CCc1cccc(C)c1NC(=O)[C@@H](C)[NH+]1CCC[C@H](C(C)(C)C(=O)OC)C1
",2.37852,0.7512170162620001,4.359857920325842
"CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1C[NH+](Cc1cscn1)C2
",1.115,0.857534436213,5.609113038036574
"C[C@@H](C(N)=O)N1CCN(CC(=O)N(C)Cc2cccs2)CC1
",0.1979,0.8316948912109999,2.688581283087199
"CSCc1cc(F)ccc1CNS(=O)(=O)Cc1ccccc1
",3.3083,0.826922619895,2.189465788948544
"Cc1ccc(NC(=O)c2nnn(Cc3cccc(Cl)c3)c2N)c(Cl)c1
",3.77612,0.704215074007,2.1476837636491712
"CC(=C/c1ccccc1)/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O
",5.1778,0.537670723638,2.2640269216370768
"C[C@@H](C1CC1)[NH+](Cc1csc([N+](=O)[O-])c1)C1CC1
",2.0021,0.636045714898,4.724709219810976
"Cc1ccc(S(=O)(=O)OC[C@H]2CCC[NH+]2Cc2ccccc2)cc1
",1.94782,0.818121950332,3.9082174175483466
"CCOCCNc1cccc(F)c1C(=O)[O-]
",0.6376,0.736086970291,2.588123999823857
"C/C(NCCCn1cc[nH+]c1)=C(\C#N)C(N)=O
",-0.43522,0.411616046154,4.157679675130245
"CC(C)[C@@H](NC(=O)COc1ccc2nccnc2c1)c1ccc(F)cc1
",3.6612,0.7148219150409999,2.5560839117343708
"CCC[C@H](NC(=O)c1cccc(Br)n1)C(=O)OC
",1.9156,0.669628068414,2.628583175090238
"COc1ccc(Br)cc1-c1nc(-c2cccnc2)cs1
",4.6432,0.661494689159,2.072270437301251
"O=C(COC(=O)c1cccnc1Cl)Nc1ccc(C(F)(F)F)cc1
",3.5493,0.654168533934,1.9463929438501584
"C[C@@H]([NH2+][C@@H]1CCCC1(C)C)c1c(F)cccc1F
",3.1679,0.840884996568,4.1432781366084654
"CCc1ccccc1N(C(C)=O)c1nc(CSc2nnnn2C2CCCC2)cs1
",4.784,0.481759720365,2.68050173470804
"CNC(=O)C[C@H](C[NH3+])NC[C@]1(C)CCCO1
",-1.1083,0.569908050817,4.45021881405108
"COc1ccccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccccc1
",2.99292,0.7157517475570001,3.127195036420276
"C[C@H]1CN(C(=O)Cc2cccc(OCc3cccnc3)c2)CCO1
",2.4504,0.846435975207,2.5307088419423445
"CN(C[C@H](O)CN1CCOCC1)c1cc[nH+]cc1Cl
",0.2834,0.86487274653,3.988834065725927
"Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc2[nH]ccc12
",4.38362,0.563718577779,2.2565114853087
"CS[C@@H]1CC[C@H](NC(=O)C(C)(C)NS(C)(=O)=O)C1
",0.7145,0.796615320822,3.6955512385824782
"Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1ccc(F)cc1
",3.85822,0.7659130913150001,1.9017300890578903
"O=C([O-])[C@H]1CC2(CCN(S(=O)(=O)N3CCOCC3)CC2)C[NH2+]1
",-3.2688,0.599844987938,4.709551087114805
"CCn1nc(C)cc1C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",2.17564,0.938554838549,2.171464426287148
"CC[C@H](C)[C@H](NC(N)=O)C(=O)NCc1nccc2ccccc12
",1.934,0.764116463,2.9092237698933663
"O=C(OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1O
",-1.6511,0.444162344096,3.416560736347983
"C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1ccc(N)cc1
",4.0666,0.8089599578990001,2.2900868383387682
"O=C(Nc1cccnc1)c1ccc(S(=O)(=O)NC2CC2)cc1
",1.7746,0.8859381768619999,1.8341087169882453
"Cc1c(C)n(C2CCCCC2)c2ncn3nc(-c4cccs4)nc3c12
",4.92954,0.492371816887,2.7101308989795925
"Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)cc1C
",3.5907400000000003,0.7631553748109999,2.217808335617507
"CCc1nn(C)cc1C(=O)OC[C@H](C#N)Cc1ccccc1
",2.52178,0.767171579009,3.0583356092475538
"O=C(Nc1ccccc1Cc1ccccc1)c1cn2cccnc2n1
",3.5724,0.607652596444,2.1399938557192613
"COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(-n2ccnc2)cc1
",0.9805,0.864979779965,3.0467220175678267
"C[C@@H]1CCC[C@@H](OCC(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)C1
",3.9524,0.6922582259379999,3.6777490926281344
"CCc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C(C)(C)C)o1
",2.717,0.8600455534639999,3.332469414353352
"Cc1csc(NC(=O)C2CC[NH+]([C@H](C)C(=O)Nc3ccccc3Sc3ccccc3)CC2)n1
",3.86332,0.463719811682,3.6389371527547247
"COc1ccc(OC(F)F)c(CN2CCNC(=O)[C@H]2c2ccccc2)c1
",2.9697,0.8501297275480001,2.7537901487406082
"COc1ccc(CN(C)C(=O)c2cc(Br)cn2C(C)C)cc1
",4.1123,0.7690435462880001,2.164084895648294
"O=C([O-])c1nc(F)ccc1Br
",0.3467,0.654268157405,3.2888364105677863
"[NH3+]CCc1sc(-c2ccccc2)nc1-c1ccccc1
",3.2615,0.770326819976,2.4507781161215547
"CCCN(CC#N)Cc1csc2ccccc12
",3.63688,0.7312263688160001,2.414056848716537
"C[C@H]([NH2+][C@H](C)CCN1CCOCC1)c1cccc(-c2ccncc2)c1
",2.4838,0.841145946134,3.612104480330105
"CC(C)(C)n1cc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c2cccnc21
",5.4198,0.414565903396,2.700009095349998
"Cc1[nH]c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)cc2c1C
",4.01714,0.6540931418429999,2.6647344834599416
"CC(C)C(=O)Nc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1
",3.2068,0.574994660953,1.8417179510021224
"Cc1cc(=O)[nH]c(SCCOc2cccc(C(F)(F)F)c2)n1
",3.26822,0.510677670216,2.4400058288134905
"CC[NH2+][C@H](C)c1ccccc1N(C)CCS(C)(=O)=O
",0.8117,0.8195261402449999,3.738864231638447
"CC(C)(C)OC(=O)N1CC[C@](O)(C(F)(F)F)C1
",1.9206,0.723340611596,3.107727076731292
"C[C@@H](O/N=C/c1cccc(Cl)c1Cl)C(=O)Nc1ccc(C(N)=O)cc1
",3.47,0.5807310445430001,2.6941937719789446
"Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)c1ccccc1N(C)C
",3.3825199999999995,0.7492215944,2.6947607364875044
"Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)Cn4cccn4)CC3)c2)s1
",2.58732,0.696093527282,2.3958528336091365
"COC(=O)C/C(=N/c1ccc(C(F)(F)F)cc1)C(=O)OC
",2.514,0.632174539538,2.6061213676849166
"O=C(c1c[nH]nc1-c1ccccc1F)N1CCN(Cc2ccco2)CC1
",2.7668,0.777998999528,2.4921145097065764
"Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
",4.31614,0.421567199551,2.762816837970089
"Cc1oc(-c2ccccc2Cl)nc1COc1ccc(C=O)cc1
",4.69492,0.609298299515,2.084497814931876
"CN1CCC[C@@H]1C[NH+](C)[C@@H]1CCC[C@@H]1O
",-0.4913,0.687981083303,4.944783894038405
"Cn1ncc(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)c1-n1cccc1
",1.3728,0.798273784957,3.995119611173113
"O=C(NCc1cn2ccccc2n1)N1CCN(c2cc[nH+]cc2)CC1
",1.1802,0.7900474333409999,3.1772971821225893
"Cc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2ccccn2)CC1
",1.70894,0.8372758169969999,2.18015697832182
"Cc1cc(=O)oc2c(C[NH+]3CCC[C@H]3C(=O)[O-])c(O)ccc12
",-0.8957799999999999,0.751593702868,4.681686708614485
"CC(C)c1ccc(-c2ccc([C@H](C)[NH3+])cc2)cc1
",3.7799,0.820091749952,2.6683486507574266
"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCc2nc3ccccc3n2-c2ccccc2)C1
",2.1399,0.694045812222,3.611775435812965
"Cc1ccc2c(ccc[n+]2[O-])c1
",1.78162,0.427976520707,2.414661018421413
"Cc1ccccc1[C@H](O)CNc1ncnc2nc(N)ccc12
",2.06092,0.6844827455879999,2.8434022522819404
"O=C(NC(c1ccccc1)c1ccccc1)c1cc2cccnn2n1
",3.2487,0.615390161452,2.3664832528086603
"Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1
",-0.22676,0.64022258139,2.561306807245357
"CC[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)c1nccs1
",2.58348,0.913394073868,2.9469413863117406
"CC[C@@H]1CCCC[NH+]1[C@@H]1CCC[C@](N)(C(=O)OC)C1
",0.6469,0.753063543426,5.2146256984397015
"O=C1COc2cc(NC(=O)c3ccc4sccc4c3)ccc2N1
",3.4845,0.7413837733290001,2.244708085258564
"CC(=O)N1CCC(CCC(=O)Nc2ccnc(C)c2)CC1
",2.36722,0.925981316777,2.11292132577767
"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1(c2ccc(Cl)cc2)CCCC1
",4.437,0.647960641404,2.5179442542367028
"COc1ccc(/C=C(/C#N)C(=O)NC[C@@H](C)N2CCc3ccccc32)cc1
",3.16958,0.624953883869,2.7699860757144243
"CC[C@@H]1CCC[C@](C[NH3+])([NH+]2CCC(CC)(CC)C2)C1
",1.6623,0.7664063148729999,5.497522719615773
"CC[NH+](CC)CC(=O)N1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1
",2.1842,0.594531476154,3.6427068609521793
"CC(C)(C)NC(=O)C(=O)NCC1(c2ccc(F)cc2)CC1
",1.8882,0.8410825777709999,2.3120884006519504
"C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)NC(=O)CO2
",3.3465,0.750242663637,4.161340163021453
"Cc1ccc(S(=O)(=O)n2cc(-c3cnn(S(=O)(=O)c4ccc(C)cc4)c3)cn2)cc1
",2.83744,0.467447914899,2.5725822645659058
"O[C@@H](C[NH+](C[C@@H]1CCOC1)C1CC1)c1ccc(Br)cc1
",1.5663,0.831157084906,4.429483070833394
"CC[C@@H](C)[C@@H]([NH3+])c1cccc(C)n1
",1.71912,0.759617362539,3.7961223664338526
"COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
",3.1906,0.467106171691,2.248991620792028
"Cc1csc(C[NH2+]C2(C(=O)[O-])CC2)n1
",-1.20258,0.718212383181,4.3625951605909234
"O=C1O[C@H](c2ccc(Cl)cc2)OC2=C1CCC2
",3.35,0.703950575359,3.151598224188485
"Cc1ccccc1C[NH+]1CCCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
",2.14264,0.666486850493,3.5459873323525226
"CCC([NH3+])(CC)C(=O)N1CCC[C@]1(C)C(=O)[O-]
",-1.0819,0.715179536722,4.566486785627048
"COc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)NCC(C)C)c(C)c1C
",0.35764,0.670434729615,4.212576795565207
"CCOc1nnc(CN2CCCN(c3nc(C)cs3)CC2)s1
",2.4140200000000003,0.833844781973,2.6361197514175263
"CC(=O)Nc1cc(NC(=O)CNC(=O)c2ccc(F)c(F)c2)ccc1C
",2.60012,0.762897126032,1.8649690344257408
"C/C(=C\C(=O)NCc1ccc(Cl)cc1)NNC(=O)c1cccc(Br)c1
",3.5571,0.480534163668,2.140497609803017
"COc1ccc(C(=O)/C(C#N)=C/c2cccc3ccccc23)cc1
",4.63828,0.382683314095,1.9701338073345005
"CCC[NH+]1CCC(N2CCC[C@@H](C#N)C2)CC1
",0.67928,0.795039435891,4.6646663560566175
"Cc1cc(C)c2nc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)sc2c1
",3.64674,0.629727144173,2.31360997646628
"CCC1=N[C@H](CO)[C@@H](c2ccccc2)O1
",1.9273,0.823575401206,3.3951214035141466
"Cc1ccc(N2CCC[C@@H](NC(=O)NCc3cc[nH+]c(N(C)C)c3)C2)cc1
",2.3433200000000003,0.85250023326,3.4697329288612764
"CCC[NH2+]C1CCN(c2ccc(F)c(F)c2F)CC1
",2.0461,0.836163138565,3.4544239798089866
"COc1ccc(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c(OC)c1
",2.6587,0.797994970127,2.3684727111999013
"CCCCN(C(=O)N[C@@H](C)COC)[C@@H]1CCS(=O)(=O)C1
",1.0201,0.7723578465150001,3.2114170198750736
"COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4ccnc4)cc3)[C@H]2c2ccccc2OC)cc1
",5.0125,0.3725547566040001,3.144845928509035
"COc1cc(Br)c(/C=C2\SC(=N)NC2=O)cc1OC
",2.60497,0.825618911258,2.805245097370671
"C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1[C@H]1COc2ccccc2O1
",4.7756,0.264672412702,3.135857624129029
"COc1ccc(N2CCN(C[C@@H](O)c3ccc(C)cc3)CC2)cc1F
",2.99832,0.895204414925,2.392731121830563
"C[NH+](C)[C@H]1CCCN(C(=O)c2c(F)ccc(N)c2F)C1
",0.2961,0.785302812452,3.884706045797977
"CC1=c2ccccc2=[NH+]C(=O)[C@H]1Sc1ccccc1C(=O)OCC(=O)C(C)(C)C
",1.0305,0.7559691568089999,3.8066116462867385
"C[NH+](CC(=O)Nc1cccnc1)Cc1ccc(F)c(F)c1
",1.0132,0.876010463114,3.501750863450616
"C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCC1
",3.5728,0.7205461732389999,2.4973749342792324
"C[C@@H](CC(=O)NCC1CCN(C(=O)C(F)(F)F)CC1)C(C)(C)C
",2.9758,0.849504405943,2.9337220746624237
"CCN(CCO)C(=O)c1cscc1C
",1.51092,0.831170053742,2.6267247152467945
"C[C@H](NC(=O)Cc1ccc[nH]1)c1ccc(F)cc1F
",2.7128,0.8717479026330001,2.7546129723538897
"CC[C@H]1CN(C(=O)NCCNC(=O)CC2CCCC2)C[C@H](C)O1
",1.8918,0.737297268469,3.171162812053129
"CCOC(=O)[C@H](CC)Oc1ccc2c(C)c(C)c(=O)oc2c1C
",3.43876,0.610861782838,2.8508014046872368
"Oc1nc2nc3ccccc3nc2nc1O
",0.9842,0.549568386854,2.7114327562847858
"Cc1ccc2nc(C[NH+]3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)n2c1
",1.59792,0.922737427174,4.421299072103022
"Cc1c(NC(=O)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
",3.09572,0.7464200002150001,2.076475316444201
"Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc1
",4.70622,0.801120479131,2.0295856648790647
"CCc1noc(CC)c1CNC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1
",3.13132,0.819310523388,2.5558160550107907
"COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccccc2OC)c(OC)c1
",4.2209,0.745858296875,3.2884946356509053
"O=C(c1cccc2cn[nH]c12)N1CCCCC[C@@H]1c1ccco1
",3.9134,0.754370014938,2.8224883190063146
"C=C(C)COCC[NH2+][C@H]1CCC[C@H]1c1ccc(F)cc1
",2.6179,0.600129696233,4.081691783707732
"S=c1[nH]nc(-c2ccncc2)n1NCc1ccc(Cl)cc1
",3.3997900000000003,0.709677622378,2.3466996103438973
"Cc1c([C@@H](C)[NH2+][C@@H]2CC=CCC2)cnn1-c1ccccn1
",2.30882,0.876684321732,4.1857751938018914
"CC(C)c1ccccc1NC(=O)[C@H](C)S(=O)(=O)c1nnc(N(C)C)s1
",2.5284,0.823942116969,3.0848296228250485
"CC(C)c1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1
",1.5137,0.451192656762,2.538087143743448
"CN(C[C@H](O)CN1CCOCC1)c1nc[nH+]c2nc(N)ccc12
",-0.8446,0.775255176939,4.0100442424945895
"CC1(C)[C@H]2CC[C@@](O)(C[NH3+])[C@@H]1C2
",0.4155,0.60091014013,5.42561126747378
"C[C@H](O)C[C@H](C)CNC(=O)NCc1cc(F)ccc1Br
",2.7944,0.736548207137,3.0291708660289194
"CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)N2CCC[C@@H]2c2ccncc2)C1
",3.3276,0.8460151545800001,3.067242638413425
"CC(C)(C)c1ccc(OCC(=O)NCc2ccncc2)c(Br)c1
",3.8368,0.834678576593,2.0265279941276795
"CC[C@H](C)C(=O)Nc1cc(C(=O)N2CCOCC2)ccc1OC
",2.1522,0.905618157412,2.348572651585499
"N#Cc1ccc([C@H](Nc2ccc(CO)cc2)C(N)=O)cc1
",1.68908,0.782381732555,2.4851380863971606
"CO[C@H]1CCCN(C(=O)N[C@@H](C)c2cnn(-c3ccccc3)c2C)C1
",3.06212,0.917973432256,2.9808061262435217
"C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
",2.8768,0.516013021066,2.656487890238372
"COc1cccc(Nc2nc([C@H]3CCC[NH+](Cc4ncc[nH]4)C3)c3sccn23)c1
",2.8336,0.454798334901,4.5271675175015815
"O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1
",4.4571,0.42768470542,2.334492132285701
"CCCNC(=O)Nc1ccccc1OCCC
",3.0069,0.788947305159,1.6547915818405574
"CCOC(=O)[C@@H](C)Sc1ncnc2sc(-c3ccccc3)cc12
",4.402,0.373302384493,2.729371515221864
"CCOC(=O)C1(C)CCN(C(=O)c2ccc3nc(C)ccc3c2)CC1
",3.34862,0.7891873719239999,2.2879512361766423
"CNc1cc(C)ccc1C(=O)Nc1ccc(Br)c(C)c1
",4.35994,0.839310965196,1.8815611100767529
"COCCNC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
",1.0813,0.82208216865,2.695149450341312
"CC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cccc(Cl)c1
",2.8623,0.851748110343,2.5598401250520557
"CC[C@H](C(=O)N1CCC2(CC1)OCCO2)n1sc2ccccc2c1=O
",2.3796,0.841600981504,3.7413535318615136
"Cc1noc(CN(C)[C@H](C)c2cccc([N+](=O)[O-])c2)n1
",2.47922,0.615177551508,2.8013447404366705
"O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
",1.328,0.681973654015,2.1200900438090238
"C[C@H](Oc1cccnc1)C(=O)/C=C/N(C)C
",1.4933,0.711910523407,3.010869728085874
"CC(C)Oc1ccc(CNC(=O)N[C@H](C)Cc2ccco2)cn1
",2.8922,0.816360746438,2.746811601289643
"CCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
",4.34964,0.329976571052,2.3747040613841506
"CCN(CC)c1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1
",3.7356,0.896186241894,2.899217768634463
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CCS(=O)(=O)C1
",0.9113,0.512808512636,2.7885986807414493
"CCCn1ncc(C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)c1C
",4.6341199999999985,0.620755248864,2.7816963139052984
"CCS(=O)(=O)CCN(C)C(=O)c1c(Cl)nc2ccccn12
",1.4944,0.8410299616689999,2.685349693306664
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)N2CCC([C@H](C)O)CC2)cc1
",2.10542,0.913532640641,3.0351705558983726
"CCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)NC)N(c3ccccc3)C2=O)cc1
",3.4212800000000003,0.613277845947,2.8807920177241826
"COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC
",5.31142,0.445073708853,2.5867803759203567
"Cc1ccc(-n2[nH]c(C(=O)N[C@H](c3ccccc3C)C3CC3)cc2=O)cc1
",3.66354,0.7086393108560001,2.939786320206773
"O=C1CN(C(=O)c2ccc(N3CCCCCC3)nc2)CCN1
",1.034,0.8983379330419999,2.18518513603291
"COc1ccc(S(=O)(=O)/N=C(\[O-])CCc2ccc(C#N)cc2)cc1
",1.64718,0.5908329763600001,2.5322677064010417
"CC[C@@H](O)C[NH+]1Cc2ccccc2N(C)C[C@@H]1C
",0.6807,0.8390252532060001,4.539642490907554
"CCn1cc(NC(=O)C2CCN(C(=O)CCc3ccccc3Cl)CC2)cn1
",3.3663,0.808806910491,2.1550764113884706
"Cc1noc(C)c1[C@@H](C)NC(=O)NCC1(c2ccc(F)cc2)CCOCC1
",3.53914,0.818366348267,3.121934295915274
"CCOCc1cccc(NC(=O)NCc2n[nH]c(=S)n2C)c1
",2.33589,0.7139394521269999,2.3416707517277
"CC(C)c1n[nH]c(S[C@@H](C(=O)Nc2ccc(F)cc2)C(C)C)n1
",3.8226,0.762419529686,3.035361525211875
"O=C(c1sc2ncccc2c1-n1cccc1)N1CCOCC1
",2.5594,0.728824211802,2.471802883813975
"C[C@H](O)c1ccc(Br)c(F)c1
",2.6415,0.766511182934,2.436990940373086
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cc(F)ccc3C)C2)c1
",2.98462,0.779600005096,2.777414962911996
"C[NH+](C)C1(C(=O)Cc2cccc(F)c2)CCCCC1
",1.7847,0.885718690635,3.272187695338741
"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2
",4.152,0.7810414697,2.3667019618380216
"CCN(Cc1ccccn1)C(=O)c1cc(N)n[nH]1
",1.0492,0.8537806039579999,2.438381036851643
"[O-]c1c(F)cc(C[NH+]2CCC(c3c[nH]c4ncccc34)CC2)cc1F
",1.8772,0.767737086742,4.051391620792027
"C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCC[C@H](C(F)(F)F)C1
",0.9697,0.772210146464,4.194487939911577
"CC(C)C[NH+]1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)CC1
",0.8038,0.774241072984,3.3539082836424554
"CN1C(=O)N[C@@H](c2ccc(O)cc2)C2=C1CN(c1cccc3ccccc13)C2=O
",3.5424,0.691968959439,2.9206002445258488
"COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCn2nc(C)c(Cl)c2C)cc1
",3.1465400000000003,0.789480453443,2.8399921945293904
"Cc1noc(CCNC(=O)/C=C/c2ccc(Br)s2)n1
",2.57412,0.8463886740629999,2.5897156101911847
"C#Cc1cc(F)c(NC(=O)c2ccc([S@](C)=O)cc2)c(F)c1
",2.9358,0.876355580281,2.948658735798423
"CC[NH2+][C@H](CS[C@@H](C)CC)[C@@H]1CCc2cccnc21
",2.595,0.828946373547,4.567308931517081
"COCCOc1ccc(CNC(=O)N2CCC[C@@H]2C2CCCC2)cc1
",3.576,0.749147780574,2.5391913987714485
"C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@@H](C#N)CCC#N)C1=O
",1.62586,0.8214828423530001,3.5293655009533182
"C[NH+](CC(=O)Nc1nc2c(s1)COCC2)C1CC1
",-0.1686,0.822786959242,4.342059673381862
"N#Cc1ncn(Cc2cnc(N)s2)n1
",0.23678,0.7774944426379999,3.0594428933844466
"CCN1CCO[C@H](c2noc(C[NH2+]C3CCCC3)n2)C1
",0.4688,0.866988994729,4.1587873148114465
"C[C@H](N[C@H](C)C[C@H]1CCCC[NH2+]1)c1nncn1C
",0.3602,0.8130690907870001,4.814385368735609
"CC(=O)N1CCC[C@H](Cc2cnc(Br)cn2)CC1
",2.4302,0.8423229768639999,2.912099492386387
"CCC1(CC)[C@@H](NS(=O)(=O)N(C)C)[C@H](C)[C@@H]1OC
",1.2221,0.804154934912,4.250878424017923
"Cc1oc(-c2ccccc2)nc1C(=O)NCCc1nnc2ccccn12
",2.66522,0.597493577782,2.291252363957588
"O=C(CSC1=[NH+]CCN1)Nc1ccc(I)cc1
",0.0027,0.683222099892,3.409143190945737
"C[S@@](=O)Cc1cc(NC(=O)C2CC=CC2)ccc1Cl
",3.1232,0.856640863141,3.0360922176369103
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc2c(s1)CCCC2
",3.4365,0.8942143450130001,3.66687455397053
"COc1cc(C(=O)O[C@@H](C)c2cccc(F)c2)cc(OC)c1OC
",3.7695,0.730565805838,2.413708602182105
"CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(N(C)C)cc1
",3.94862,0.634909809775,2.343453159019603
"Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)CCCc1cc(F)ccc1F
",3.38524,0.8166187628910001,2.763750687186498
"C[C@H](CCc1cccc(F)c1)C(=O)Nc1cccn(C)c1=O
",2.7318,0.918387793214,2.561530337311666
"O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)c1cc(F)c(F)c(F)c1F
",3.2024,0.486921586927,2.563241595198811
"CCC(CC)(CC)CNC(=O)Nc1cnccc1C
",3.72792,0.7979436935259999,2.492151606246411
"CC(=O)c1c(C)[nH]c(C(=O)N2CCC(OCc3ccccc3C)CC2)c1C(C)C
",4.77894,0.68348028745,2.587933767675072
"C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
",4.1546,0.580896993921,2.7569515947526995
"Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCC(C2(C)OCCO2)CC1
",1.28972,0.581098824106,3.728551063052597
"COc1ccc([C@@H](O)CNC(=O)N[C@H](c2nccs2)C2CC2)cc1
",2.6356,0.716483392579,3.1003294281719933
"CCOc1ccc(C(=O)N2CCC(C(=O)[O-])(c3ccccc3)CC2)cc1OC
",2.0178,0.767504808003,2.392806765694795
"CC(C)NC(=O)c1cc([C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)nc2ccccc12
",3.1886,0.630471845729,3.1891601487061423
"C[C@H](NC(=O)NC[C@H]1CC[C@H](C(=O)N(C)C)O1)c1ccncc1
",1.0776,0.861497561485,3.4548418282740885
"C[C@H](NCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccccc1Br
",4.1898,0.6722415357089999,2.7373046190411223
"O=C(c1cccc(N2CCCC2=O)c1)N1CCC2(CC1)OCCO2
",1.7925,0.8353897418430001,2.796905105678608
"Cc1cs/c(=N/C(=O)CC[C@H]2C(=O)Oc3cc4oc(C)c(C)c4cc3[C@@H]2C)[nH]1
",4.29406,0.505010274865,4.281282536404682
"O=[N+]([O-])c1cnccc1NCc1ccc(Oc2cccnc2)c(F)c1
",3.9283,0.521865136566,2.2748781592535643
"C[NH+]1CCN(c2ncc(CN3CCOC4(CCOCC4)C3)cn2)CC1
",-0.8073,0.807203374186,4.174390897532591
"CC(C)n1nccc1NC(=O)c1ccc2c(c1)Cc1ccccc1-2
",4.2875,0.587453373837,2.2082274528194485
"Cc1c(NC(=O)CCc2nc(C(C)C)no2)sc2c1CCCC2
",4.01302,0.8653838348649999,2.633157051080344
"O=C([O-])[C@H]1CC[C@H](CN2C(=O)c3cccnc3C2=O)O1
",-1.0249,0.6876009890979999,3.674125170058223
"CCOc1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1
",2.4954,0.7795288801100001,2.0111111016451613
"CCc1nn(C)cc1NC(=O)CS[C@@H](C)c1nc2ccccc2[nH]1
",3.2917,0.707626716754,3.0876946984387885
"O=C(C[C@H](C(=O)[O-])c1ccccc1)Nc1ccc(Cl)cc1Cl
",2.8557,0.905386405514,2.6822029728728243
"C/C=C(\C)C(=O)Nc1ccccc1N1CC[NH+](CC)CC1
",1.3161,0.8291355638500001,3.5231051588937072
"Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21
",3.91004,0.627480754443,3.4416755477142624
"CCN[C@]1(C(N)=O)CC[C@H]([NH+]2CCC(C)(C)C2)C1
",-0.3127,0.667022861555,5.283630359039423
"COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1)c1ccccc1
",3.5831,0.777428321073,3.006082610987105
"CC/[NH+]=C(/NCC1([O-])CCC1)N[C@H](C)C(C)C
",-1.0504,0.447012926093,4.752849652759915
"C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1cccc2ccccc12
",4.1058,0.5975559729819999,2.9281990315395485
"CN(Cc1cccc2ccccc12)C(=O)NCCNC(=O)C1CC1
",2.5074,0.800764913621,1.9856092745782556
"O=Cc1cc(Br)ccc1OCc1ccccc1Cl
",4.494,0.7402815610819999,1.8568099961276603
"Cc1ccc([S@@](=O)Cc2cc(C)[nH+]c3ccccc23)nc1
",2.9735400000000003,0.738450293987,4.093305922120759
"Cc1nn(C)c(C)c1C(=O)C(=O)N[C@@H](c1ccccc1)c1ccncc1
",2.52044,0.566861464414,2.7588668069583626
"CC(C)C[C@@]1(C)CC(=O)N(CC(=O)NC(C)(C)C)C1=O
",1.7124,0.804533377387,3.2017935269442805
"O=C1C[C@H](c2ccccc2)N1C1(C(=O)NC2CCCC2)CCCC1
",3.3316,0.84723918094,2.9182389518324534
"CN(C)c1cccc(C[NH2+]C2CCN(C(=O)CC(C)(C)C)CC2)c1
",2.2432,0.9003624638200002,3.2545104263676405
"CCC(=O)Nc1cc(SCCO)cc([N+](=O)[O-])c1
",2.0277,0.470735798595,2.315358597106515
"NC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
",2.321,0.652922114875,2.1165988300457936
"COC(=O)[C@]1(Nc2ccccc2C)CCCCC1(C)C
",3.91892,0.821352548995,3.1351528523247834
"Cc1ccc([C@@H](C)NC(=O)Cc2csc(-c3cccs3)n2)o1
",4.19292,0.7318775613799999,2.8174066478863353
"C[C@@H]1CN(Cc2ccccc2)CCN1CN1C(=O)[C@H]2CCC[C@H]21
",2.1611,0.799843691174,3.331333974514044
"Cc1nc(CN2CC[NH+]([C@H]3CCC[C@@H](C4CC4)C3)CC2)cs1
",2.12082,0.920623913011,4.435954469490905
"CC[C@H]1c2cccn2CCN1C(=O)N1CC[NH+](C)CC1
",0.2051,0.8012065676540001,4.289967044448448
"Cc1ccc(C(=O)C2CC2)cc1C
",2.89614,0.62477382106,1.6393289807780569
"C[NH+](C)CCSc1cc(Br)ccc1C[NH3+]
",0.4276,0.7737246016399999,4.453639310173521
"Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1
",4.0619,0.456046194809,2.1579809174437266
"CCN(C(=O)c1cc(C)no1)[C@H](c1cccnc1)c1cc(C)cc(C)c1
",4.24656,0.6630234749,3.078802107274484
"O=C(NC1(c2ccccc2)CCC1)c1c[nH]c(=O)c(Cl)c1
",2.8375,0.909154205363,2.371283516129692
"CCN(Cc1ccco1)[C@]1(C[NH3+])CCCC1(C)C
",2.2923,0.8738766302619999,4.048475112295888
"O=C(Nc1cccnc1N1CCOCC1)[C@H]1COc2ccc(F)cc2C1
",2.2471,0.914976699999,2.755923451071279
"Cc1csc([C@@H](C)NC(=O)C[C@@H](NC(N)=O)c2cccs2)n1
",2.48992,0.7538412438709999,3.2129570743143603
"C[C@@H]1CCC[C@@]([C@H]([NH3+])Cc2cnn(C)c2)(N(C)C)C1
",1.0836,0.8973208058840001,4.437960114949033
"COc1ccccc1CNC(=O)Cc1cc(-c2cc3ccccc3o2)on1
",3.9553,0.54254267372,2.22301632211066
"O=C(C[C@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1cccc(Cl)c1
",0.0187,0.835062294851,3.447260052696529
"Cc1ccc([C@@](O)(CC(=O)NC[C@](C)(O)C(C)C)C(F)(F)F)o1
",2.25122,0.745170117763,3.7887757214904982
"CC1CCN(C(=O)c2cccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2)CC1
",3.5937,0.428813028754,2.1311240327381906
"CN(C)C(=O)Sc1ccc(COc2ccc(Cl)cc2C(N)=O)cc1
",3.7916,0.7943110845550001,2.1860300067872203
"CNC(=O)C[NH+](C)Cc1nc(-c2cc(OC)ccc2OC)oc1C
",0.42792,0.783971347416,3.62932118959469
"C[C@H]1CN(C(=O)C[NH2+][C@@H]2CCc3ncnn3C2)CCO1
",-1.5964,0.7671523437190001,4.572440185215479
"O=C1CCC(=O)N1CC[NH2+][C@@H]1CCC[C@H](C2CC2)C1
",0.6676,0.756083193779,4.248583501341487
"CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)cc2)C1
",3.993,0.703433655175,2.5976574510250594
"CCCS(=O)(=O)N[C@H](c1nc(-c2ccncc2)no1)C(C)C
",2.1581,0.840620707384,2.9694539186483606
"CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)COc4ccccc4)C3)c2)cn1
",3.59662,0.612361276823,2.875429622390353
"Cc1nc(SCC(=O)NC2CC2)c2ccccc2n1
",2.30892,0.6868801841519999,2.0311566358322093
"COc1ccc([C@@H]2CC(=O)c3cc(C(=O)NCc4ccccc4)c(=O)[nH]c3C2)cc1
",3.2262,0.675216379093,2.6518257619759757
"COc1ccc(NC(=O)COc2cccc(C[NH3+])c2)cc1
",1.4546,0.8526615725579999,2.1454174665860157
"C[C@H]([NH3+])c1ccc(F)cc1OC[C@H]1CSc2ccccc21
",3.3969,0.921080157528,3.710096896197856
"CC(C)Cc1ccc(-c2[nH]ncc2C=O)cc1
",3.0877,0.807161562446,2.2413146587636334
"COc1cc(OC)cc(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1
",3.1237,0.804141539448,1.9281978389550518
"CCc1nn(C)cc1NC(=O)N[C@H](CC)CO
",0.8749,0.725370130536,3.0990740005860014
"CC(C)[NH2+]CCS(=O)(=O)N1C[C@@H](C)[C@@H](C)C1
",-0.1242,0.7612429552150001,4.557643839026107
"Cc1cc(C)cc(CSCc2ccc(C#CCCO)s2)c1
",4.53224,0.781887817195,2.6740082358167854
"Cc1cccc(NC(=O)CSc2cccc(N)c2)c1
",3.3080199999999995,0.651287616697,1.7722925332681072
"O=C(Nc1nc2c(s1)COCC2)c1cccc(-c2ccoc2)c1
",3.7281,0.773669206409,2.5656596824760958
"C=CCN1C(=O)/C(=N/NC(=O)COc2cc(C)ccc2C)c2ccccc21
",2.7353400000000003,0.630412673982,2.3197978241862
"Cc1nc([O-])c(C#N)cc1C(=O)N1CCC[C@@H](c2[nH+]ccn2CC(N)=O)C1
",-0.544,0.801830485498,4.306072725065071
"CCc1noc(CC)c1CNC(=O)NCCc1ccc(C)cc1
",3.14972,0.8132302760410001,2.376779536287444
"O=C([O-])COc1cc(-c2ccncc2)nc(Nc2ccccc2Br)n1
",2.1734,0.679219406591,2.69191277463818
"COC(=O)c1ccccc1C[NH+]1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1
",0.9039,0.8068855188490001,4.050119156632048
"Cc1ccccc1N1C(=O)N(CC(=O)Nc2nccs2)c2ccccc2S1(=O)=O
",3.22552,0.677086927187,2.559026459982764
"COc1cc2c(cc1OC)C(CS(=O)(=O)c1ccc(Cl)cc1)=NCC2
",3.1763,0.7884026113339999,2.455127719693128
"CCC[C@@H]1NC(=O)N(CCCn2cc(N)ccc2=O)C1=O
",0.5411,0.762387824559,2.9897761343223497
"CCOc1cc(C(=O)N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1OC
",3.0167,0.607951030243,2.563917569167918
"CCOc1ccc(CCC(=O)Nc2ccc3oc(C)nc3c2)cc1
",4.10622,0.7131011216869999,1.9433906635217892
"CCc1nn2c(nnc3c(=O)n([C@H](C(=O)[O-])C(C)C)ccc32)c1-c1ccc(Cl)cc1
",2.269,0.487270162627,3.5142388274758987
"NC(=O)[C@@H](N[C@H]1CCN(c2cccc(Cl)c2)C1)c1ccc(F)cc1
",2.874,0.867261729039,2.8517644960452966
"CCC(CC)NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1
",3.1011,0.764380880516,2.6737582285085786
"CCn1nc(C(C)C)cc1C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1
",2.9906200000000003,0.890447045223,2.3388414578361734
"C[C@H]1CC(C(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)C[C@@H](C)O1
",2.5304,0.8636694379369999,3.205680099163285
"CO[C@]1(C)C[C@H](NC(=O)N(C)Cc2cccc(C#N)c2)C1(C)C
",2.90328,0.921096344327,3.582283842784186
"Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1
",3.78834,0.559514400306,2.807301279481724
"O=C(Cc1csc(-c2cnccn2)n1)OCC#Cc1ccccc1
",2.7375,0.538944994705,2.528749380371384
"COc1c(C)cnc(C[C@H](C[NH3+])c2ccc(F)cc2)c1C
",2.41434,0.918777985976,3.311701598513332
"O=C(OCC1CCCCC1)c1cccc(N2CCOC2=O)c1
",3.3803,0.7846269240870001,2.1621183091098324
"CCC(C)(C)N(C)C(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1
",3.5543,0.848721815035,2.770253749061021
"CN1N=C(C(=O)N[C@@H]2CC(=O)N(CCCc3ccccc3)C2)CCC1=O
",0.9445,0.8357549183580001,2.886724452274912
"Nc1nc(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
",3.1876,0.77180018743,2.009536378431648
"Clc1cccc(CN2CC[C@H](c3nc4ncccc4[nH]3)C2)c1
",3.6008,0.7832010408230001,2.6718979073960565
"CCOC(=O)C(=O)N(Cc1n[nH]c(=O)[nH]1)c1ccccc1
",0.1943,0.632669433641,2.6904185878376463
"C[C@@H](NC(=O)NCCc1ccn(-c2ccccc2)n1)c1ccncc1
",2.8702,0.7218824404719999,2.6347469309105427
"C[C@@H]1CN(CC[NH+]2CCCCC2)CC[C@@H]1[NH3+]
",-0.9925,0.669950934516,5.52260767084646
"C=CCSc1ccccn1
",2.3597,0.486018126171,2.3903632658797584
"CCC1=NN(C(=O)c2ccccc2)[C@](O)(c2ccncc2)C1
",2.5388,0.944302609137,2.97008357096326
"O[C@]1(C(F)(F)F)CCN(CC2(CN3CCOCC3)CCCCC2)C1
",2.2682,0.845566012578,3.442744698438789
"CCS(=O)(=O)c1ccc([C@H](C)N[C@@H](C)c2csc(C(C)C)n2)cc1
",4.4719,0.7510997506270001,3.1657481507616216
"Cn1cc(CCC(=O)NNC(=O)NCc2cccc(C(F)(F)F)c2)cn1
",1.9021,0.708007854605,2.322823720232892
"Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1
",3.82212,0.55389742237,2.8794623741699183
"CCN(CC)C(=O)c1ccc(CNC(=O)c2cnc3ccc(C)cn23)cc1
",3.05472,0.722517507801,2.2464223181133254
"O=C([C@H]1COCCO1)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
",1.4955,0.838090856174,3.3616572562262927
"C[C@H](CNC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)Cn1cccn1
",1.8125,0.8391585613510001,3.2654163482821588
"C=CCc1ccccc1OCC#CCNS(=O)(=O)c1cccc(Cl)c1
",3.4292,0.5832059460100001,2.476168245927456
"COc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1
",4.79599,0.509684387215,2.2870868129620803
"CCc1nn(C)cc1CNC(=O)CSc1nccn1C(C)(C)C
",2.3425,0.824021793723,2.820735377369438
"COc1ccc2c(c1)S[C@@H](NC(=O)CSc1nc3ccc(OC)cc3[nH]1)N2
",3.2898,0.536047950287,3.1999527013964335
"COc1ccc(OC)c2sc(N(CC[NH+]3CCOCC3)C(=O)c3ccccc3)nc12
",1.8754,0.626527885334,3.292842202499465
"CC1([NH2+]C[C@@H]2CC[C@H]3CCCC[C@@H]3[NH2+]2)CCCC1
",1.1671,0.765381161461,5.452699361734842
"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
",5.08402,0.601059512368,2.1296728061366093
"Cc1[nH]c2ccccc2c1C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
",4.38132,0.645687628845,2.154786123046305
"Cc1ccn2c(=O)c(C(=O)N3CCOC[C@@H]3C3CC3)cnc2c1
",1.25392,0.846843509029,3.0765652107570984
"CCc1nc(CNC(=O)CC2CN(C(=O)OC(C)(C)C)C2)cs1
",2.5787,0.892708552633,2.431330839971352
"COCc1cc(CNC(=O)CCc2cc(Cl)cs2)ccc1F
",3.936,0.8001428365250001,2.376576458923731
"C[C@@H]1C[C@H]1NC(=O)c1occc1Br
",2.1803,0.8684879816700001,3.3200480807195683
"O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1nccs1
",1.4818,0.756213623048,2.5436794011428017
"C/C=C/CC[NH2+][C@H](C)c1c(C)nn(C(C)C)c1C
",2.67144,0.608714059067,4.319383881526658
"Cc1csc([C@H](NC(=O)NC[C@H](O)CC(C)C)C2CC2)n1
",2.60882,0.722322511615,3.398975884052108
"CC(C)(C)OC(=O)N1CC(CC(=O)N2CC[C@H](Oc3ccccc3)C2)C1
",2.9233,0.821099342742,2.6896921757676346
"CN(C)C(=O)Cn1cc(NC(=O)N2CCSCC2)cn1
",0.552,0.901598320617,2.52463502616067
"COC[C@H](O)CC[NH2+][C@H]1CCSc2ccc(Br)cc21
",1.9468,0.831606656314,4.366470680828666
"CCCNc1ncnc(Nc2ccc(C(C)=O)cc2)c1[N+](=O)[O-]
",3.1529,0.452126393969,2.173900830666142
"CC(C)CNC(=O)NC(=O)C[NH+]1CCC[C@H]1C(N)=O
",-1.9992,0.493394766355,4.5125942102404295
"CCc1nn(C)cc1NC(=O)Nc1cccc(C(=O)N(C)C)c1
",2.3283,0.909717636161,2.3173749378089976
"C=CCOC(=O)Cc1csc(NC(=O)c2ccccc2)n1
",2.6671,0.655205240584,2.030517466586016
"Cc1nc2n(n1)CCC[C@H]2N[C@@H](c1cccc(C(F)(F)F)c1)C(C)C
",4.42712,0.8472713502570001,3.52529203702594
"COCCNC(=O)CCSc1ccccn1
",1.3264,0.583195674719,2.04820198705402
"Cc1nonc1C[NH+](C)Cc1cccc(-c2ccc(F)cc2)c1
",2.39902,0.786829203258,3.5298386480889974
"[NH3+][C@H]1CC[C@@H](Oc2nc3ccccc3o2)C1
",1.3696,0.8382100455789999,3.94596873965739
"Cc1ccc(N2C(=O)N(CCS(C)(=O)=O)C(=O)[C@H]2C)cc1
",1.19672,0.792743496689,2.7181139990438368
"CCS[C@H]1CC[C@H](Nc2nccnc2C#N)C1
",2.43438,0.886204812878,3.6621531543095394
"COc1ccc(Cl)cc1C[C@H](O)[C@H]1C[NH+]2CCN1CC2
",-0.1653,0.836655499853,5.1604944926717975
"C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCN(c2ncccc2F)CC1
",0.4551,0.857642062226,3.026364293153477
"COc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)Cn2cncn2)c(F)c1
",-0.6673,0.651057403323,4.13366897959141
"CC(C)c1ccc2cc(C(=O)N(C)Cc3ccc(Br)o3)[nH]c2c1
",4.919,0.673680024622,2.455501311435372
"CC(=O)N1N=C(COc2ccc(Cl)cc2Cl)O[C@H]1c1ccccc1[N+](=O)[O-]
",4.1714,0.523591876822,3.0738573404496883
"C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2c(F)cccc2F)C3)C[C@@H](C)O1
",2.22,0.8732703854170001,3.5499732936513286
"CCCCSc1nccc(=O)[nH]1
",1.6621,0.443180567183,2.3590564935345353
"CC(C)[C@@H]1C(=O)NCCN1C(=O)NCCc1c[nH]c2ccc(Cl)cc12
",2.5298,0.779928609059,2.983627493909188
"CCn1nccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1
",0.6620199999999999,0.789434620713,3.0596641096804573
"NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(O)cc2)CC1
",1.7259,0.651055885075,2.064939148264555
"O=c1ccn(-c2ccc(-c3ccn[nH]3)cc2)cc1
",2.2276,0.744541762437,2.4704238439890123
"CC(C)C(=O)N1CCc2c([nH]c3cc([C@H]4CCC[NH+]4Cc4ccc(F)cc4)nn3c2=O)C1
",1.6224,0.655851174298,4.597789481390702
"COCCCNC(=O)c1cccc2cccnc12
",2.0011,0.822553444568,1.8157731182996064
"N#CCCCCS(=O)(=O)c1ncc[nH]1
",0.87728,0.7466102837880001,3.1206888697158077
"COC(=O)C[C@H]1CCCCN1C(=O)c1nc(-c2ccco2)sc1C
",3.26932,0.779875839593,2.97480578441164
"CC(=O)NC1CCN(c2ncc(S(C)(=O)=O)c([C@@H]3CCC[NH2+]C3)n2)CC1
",-0.5742,0.751287541651,3.9153336141237993
"COc1cc(C[NH2+]CC(C)C)c(SC)cc1OC
",2.1451,0.773820272913,3.35036424859788
"C[C@@H]1OCC[C@@H]1C(=O)N1CCCC[C@@H]1C[NH3+]
",0.0344,0.7439198472830001,4.250320771033204
"CCc1ccc(C[C@H]([NH2+]C)C2(N(C)C)CCCC2)s1
",2.2892,0.849437627211,4.126803393253745
"O=C1C[C@@H](c2ccc(Cl)cc2)Cc2c1cnc1c2c(=O)[nH]c(=O)n1Cc1ccc2c(c1)OCCO2
",3.4704,0.462139224758,3.120954224340826
"N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(F)cc3)ccc2[C@@H]1c1cccc([N+](=O)[O-])c1
",3.93648,0.243647479908,2.948477913342374
"CN1C(=O)C[C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H]1c1ccc(F)cc1
",2.1196,0.8753207418979999,3.499332000230405
"Cc1cccc(OCc2nn3c(C(C)C)nnc3s2)c1
",3.19662,0.7285446595039999,2.378179763002775
"CCc1ccc(CNC(=O)c2cc(-c3ccncc3)cn2C)cc1
",3.5795,0.761946466635,2.0785371518161053
"C[NH+](C)[C@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccsc1
",1.2052,0.660310161325,3.631370037805305
"C[C@@H](O)[C@H]1CCC[NH+](CC(=O)N2CCC(C(N)=O)CC2)C1
",-1.614,0.618366361388,4.503137825931366
"CCC[C@@H]1CN(C(=O)c2ccc(Cl)c([N-]S(C)(=O)=O)c2)CCO1
",2.9459,0.8018227184540001,3.6031373493876977
"Cc1ccccc1CCNC(=O)C[S@](=O)Cc1nc(C)c(C)s1
",2.67596,0.83173002972,3.0070957285085766
"Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2C)c1
",3.95912,0.5538727058,2.1599306061878187
"C[C@@H](NC(=O)c1cc(F)cc2[nH]cnc12)c1ccc2c(c1)CCC(=O)N2
",3.0777,0.668749497551,2.9957442027946635
"COc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@H](c3ccccc3O)C2)cc1
",5.5249,0.529618036184,3.282589995247987
"CN1C(=O)COc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)cc21
",3.349,0.867672988538,3.2296726390326302
"CCN1CC2(CCN(C(=O)c3ccc(C[NH+]4CCCC4)cc3)CC2)OC1=O
",1.3122,0.8769389876970001,3.983705364118327
"CC[C@H](C)[C@@H](C)[NH2+]Cc1cc(F)cc(Br)c1
",3.0862,0.8470667625239999,4.1309693181980975
"Cc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1NC(=O)c1ccncc1
",4.40712,0.7913046836300001,3.7237100539986385
"O=C(C1=CCCC1)N1CCSC[C@H]1c1ccccc1
",3.4134,0.8060689470119999,2.988424267191128
"c1ccc(-c2n[nH]c(-c3cccnc3)c2-c2ncc[nH]2)cc1
",3.5288,0.5912165204290001,2.4421282522916528
"Cc1ccccc1-n1nc(C)c2c1N=C(O)C[C@H]2c1ccc(C(=O)[O-])cc1
",2.97624,0.76965834869,3.4433344983444254
"O=C(NCCCC(=O)N1CCC[C@H]1c1ccc[nH]1)c1ccc(Cl)cc1
",3.5418,0.7563105963779999,2.683756230172923
"CC(=O)Nc1nc2c(s1)C[NH+](Cc1ccc(F)cc1)CC2
",1.3818,0.909457953695,3.8866428451976813
"C[C@H]1CCCN(C(=O)NCCOCC(F)(F)F)CC1
",2.3969,0.8047387063689999,2.659659706751569
"CC(=O)Nc1cccc(-n2cnnc2SCC2CCOCC2)c1
",2.7444,0.8482806217509999,2.425511988817691
"COc1ccccc1N1CC[NH+](CCNC(=O)/C=C/c2ccco2)CC1
",0.8227,0.733127040509,3.3457134975608267
"c1ccc(-c2n[nH]c([C@@H]3CCCN3c3nc(-c4ccccn4)nc4c3CCC4)n2)cc1
",4.1539,0.523983810111,3.1004420102537673
"CCn1c(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)nc2ccccc21
",2.2516,0.943103652513,2.7294933246624233
"CCc1ccc(C[C@H](CCC(C)C)[NH2+]C)nc1
",2.1845,0.7734409886660001,3.704412860615889
"C[NH+]1CCC(NC(=O)C(=O)Nc2cc(Br)c[nH]c2=O)CC1
",-1.1308,0.5308833452530001,3.694351047487873
"Cc1ccc(C)c(N2CCN(c3nccnc3SCC(=O)Nc3cc(F)ccc3F)CC2)c1
",4.4290400000000005,0.516122441272,2.3919529930249617
"C[C@H]1CCCN(c2nc(-c3ccc(NC(N)=O)cc3)cs2)C1
",3.537,0.8882261135889999,2.574208845688533
"CCOc1ccccc1NC(=O)N[C@@](C)(CC)C(=O)[O-]
",1.1254,0.8267689614839999,2.9029239945159238
"O=C(CSc1ncnc2sc3c(c12)CCCC3)N/N=C/c1cccs1
",3.874,0.301700453176,2.629112982538389
"CCC1(CNC(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)CC1
",3.65798,0.877906325623,3.50919003098804
"CCCNC(=O)c1cccc(NC(=O)C(=O)NCc2ccc(C)cc2)c1
",2.38972,0.697311829479,1.7935624715500682
"O=C(CCOc1ccc(Cl)cc1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
",2.287,0.784614505923,2.724554141970115
"Cc1nc(N2CCCCC2)cc(Nc2ccc(NC(=O)c3ccco3)cc2)[nH+]1
",3.78332,0.684567864526,2.9353981637996234
"C[C@H]([NH2+]CCn1cc([N+](=O)[O-])cn1)C1CCCCC1
",1.3235,0.630464432862,3.857444322136184
"N#C[C@H](c1ccccc1)[C@H]1CCCN1Cc1coc(-c2cccs2)n1
",4.67488,0.6414983259570001,3.44639480300262
"COc1ccc(OCC(=O)N2CCCC2)c(CO)c1
",1.1887,0.879178505621,1.8508284307040055
"[NH3+][C@@H](Cc1ccc(F)cc1Cl)[C@H]1CN2CCC[C@@H]2CO1
",1.4953,0.92752307629,4.03631788864716
"C[C@H]1C[C@@H](C)C[NH+]([C@@H]2CCC[C@](N)(C(N)=O)C2)C1
",-0.3274,0.653806549955,5.515693923383397
"CC(=O)Nc1ccc(F)c(C(=O)N(CC[NH+](C)C)Cc2cccc(F)c2)c1
",1.7101,0.779194710087,2.853495608407668
"COc1ccccc1C[NH+](CC(=O)Nc1c(C)cccc1C)C1CC1
",2.49804,0.812957768004,3.440687054348748
"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(Cl)c2)c1
",4.8237,0.689614734121,2.6116210693636592
"CON(C)C(=O)[C@H](C[NH3+])CC(C)C
",-0.0896,0.633252496944,3.9948379258232896
"CC1(C)CN(CC(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)CCO1
",1.1143,0.814630771089,3.4614685747027463
"CCOC(=O)C[NH+](C)[C@H]1CCC[C@H](S(C)(=O)=O)C1
",-0.58,0.711709695703,4.701515798599862
"CNc1cccc(CN2CCC[C@@H](O)C2)[nH+]1
",0.4991,0.798523918558,4.121948870682407
"C=CCN(CC=C)C(=O)c1cccc([N+](=O)[O-])c1
",2.4090000000000003,0.43967369476,2.2646844997752744
"CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@@H]1Cc2ccccc2O1
",3.51948,0.612831036296,2.86816392920802
"CCCc1cc(NC(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)n(C)n1
",1.0331,0.857432716285,3.2502114499531443
"COc1ccc(/C=C(/C)CBr)cc1Cl
",4.1468,0.724218046051,2.233789087716429
"O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1
",4.1072,0.614362164343,3.0739855917212093
"Cc1ccc2[nH+]c(CNC(=O)NCc3ccc4c(c3)CCCN4C)cn2c1
",2.44362,0.746672874225,3.3298431216013347
"CC(=O)c1ccn(Cc2cccc(F)c2F)c1
",3.0172,0.741339899371,2.301417154671981
"CCOCCN(C)c1nnnn1-c1ccccc1
",1.135,0.725480304006,2.3345911656368847
"CC(=O)Nc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
",4.5958,0.731800710112,1.6922113773633018
"C#CCN1CCC(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)CC1
",2.1152,0.8648399957449999,3.1129826349396508
"C[C@H]([NH3+])[C@H]1C[C@@H]1c1ccsc1
",1.482,0.6993672469650001,4.583673475654557
"C[C@H]1CC[C@@H](C)[NH+]1CCN1CCN(C(=O)c2ncoc2-c2ccco2)CC1
",1.1481,0.862452855234,4.458705476457802
"N#Cc1ccc(-c2csc(NC(=O)c3cccc(Br)c3)n2)cc1
",4.69658,0.680622971137,1.9575642484983116
"CC(C)NC(=O)[C@H](C)N1CCN([C@H](C)c2ccccc2[N+](=O)[O-])CC1
",2.1865,0.631572178265,2.963577272123324
"O=C([O-])CCCCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S
",1.9037,0.462341504851,2.700102272973833
"Cn1cc(C(=O)N2CCC[C@H](c3nncn3C3CC3)C2)c(C(C)(C)C)n1
",2.6638,0.8445212266769999,3.307488329613788
"CCSC(=S)N1[C@@H](C(=O)[O-])CS[C@@H]1c1ccc(C)cc1
",2.19892,0.7958567136220001,3.9080557145137673
"O=C(CSCc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
",2.7331,0.685082766279,2.0922711985088167
"O=S(=O)([N-]c1ccc(OC(F)F)c(Cl)c1)c1cccc(OC(F)(F)F)c1
",5.2341,0.582176259408,3.245192346606518
"CC(C)[NH+]1[C@H]2CC[C@@H]1CN(C(=O)c1cn3cccnc3n1)CC2
",0.3995,0.89182640588,5.331472547221592
"O=C(CCc1nnc(-c2ccccc2)o1)Nc1ccncc1
",2.7029,0.778606474636,1.9420639489027332
"COC(=O)COc1cccc([N-]S(=O)(=O)c2c(Cl)nc3ccccn23)c1
",2.9336,0.590226492431,3.253356781349857
"COc1ccccc1NC(=O)[C@H](C)SCc1nc(C2CC2)no1
",3.216,0.825307830616,2.6880165717038444
"CCc1ncc(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)s1
",3.2913,0.919674919208,2.7780931935435422
"CSc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
",3.3394,0.7756842429009999,2.4805875656517227
"CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
",2.2793,0.8299410367199999,2.505095315468818
"CCc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1C[C@@H]1c1ccc(C)s1
",2.96522,0.928382426262,3.8763969637635993
"Cc1nc(N2CCN(C(=O)NCCCn3cc[nH+]c3)CC2)sc1C
",1.29744,0.836926404906,3.329948523053563
"CC[C@@H](C)n1ncc(C(=O)Nc2ccc(F)cc2)c1C1CC1
",4.1229,0.868253687279,2.691284687879129
"CSc1ccc(C)c(C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)c1
",3.75372,0.414564423179,2.371172872876356
"Cn1cc(C(=O)Nc2nc(-c3cccs3)cs2)c(C(C)(C)C)n1
",4.1549,0.7447171412870001,2.5139407345122944
"CCO[C@H]1CCC[NH+](Cc2ccc(OCC(F)(F)F)cc2)C1
",2.2115,0.871401573942,4.16773318382093
"C[C@H]1CN(C(=O)c2ccc(Cl)c3cccnc23)C[C@@H]1[NH+](C)C
",1.4932,0.919707993768,3.9252077678830872
"O=C(NCCC[NH+]1CCCCC1)NCc1cc[nH+]c(N2CCCCC2)c1
",0.7491,0.63836170938,4.189613505447676
"Cc1cc(O)cc(-c2cc(O)ccc2Cl)c1
",3.72662,0.7670203390260001,2.0287739998238568
"COc1ccc(Cc2cccc(C3CCN(C(=O)Cc4cccnc4)CC3)n2)cc1
",4.0247,0.603467848794,2.2772712355353946
"CNC(=O)c1ccc(NC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1
",3.7004,0.808177152159,1.95401389081651
"Cc1csc(CS[C@H](C)C(=O)NCC(F)(F)F)n1
",2.75172,0.903725191566,3.0443117661420422
"Cc1nc(-c2cccc(CNC(=O)Nc3ccc(F)c(C)c3)c2)n[nH]1
",3.54934,0.663472899305,2.160401832059632
"CCOc1ccccc1N1C(=O)C[C@H](Nc2cccc(OC)c2)C1=O
",2.8379,0.813431070954,2.4876396808771477
"CCOc1ccccc1/C=N/NC(=O)c1ccccc1-n1cccc1
",3.6399,0.538490650091,2.1281163573568307
"O=C(NC1CCCC1)[C@H]1C[C@@H]1c1ccccc1
",2.8489,0.8419326363519999,2.5380757037600894
"Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCOc2ccccc21)C(C)C
",3.17502,0.906206015282,2.512084720551618
"CSc1ccc(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)cc1
",4.5854,0.620167568245,3.0507529173109718
"C/C=C/C=C/C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",1.4882,0.623690076968,3.540157254255238
"C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)NCc1ccc2c(c1)OCO2
",2.6589,0.8012227526610001,2.6262712993427044
"O=C(CSC1=N[C@@H]2[NH+]=c3ccccc3=C2N=N1)NC1CCCCCC1
",0.2287,0.779128622035,4.11259401603571
"CC(C)Cc1cnc2c(c1SCC(=O)NCc1ccco1)c(=O)n(C)c(=O)n2C
",1.8322,0.594177651642,2.667028190751996
"C[C@@H](NC(=O)NCCc1nc2ccccc2[nH]1)c1c(F)cccc1Cl
",3.9583,0.622127717236,2.7013404392736824
"Cc1ccc(NC(=O)c2cnn3c([O-])cc(C)nc23)c(Cl)c1
",2.32544,0.7875108749240001,2.6388661062409824
"CCc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)s1
",5.4099,0.620641823002,2.7823873691276795
"CCCC[NH+](C)CCOc1ccccc1C
",1.68862,0.7469535341079999,3.614897700113844
"COCc1ccccc1CNC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1
",0.1249,0.686284679295,4.2881750272385855
"Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@H]2C)ccc1N1CCSCC1
",2.01132,0.83507345186,3.1102353083549046
"Cc1c(C(=O)Nc2ccc(-c3nncn3C)cc2)cnn1-c1ccccn1
",2.62352,0.602906900692,2.3098147192344705
"Cc1ccc(C(=O)CC(C)(C)C(=O)[O-])cc1
",1.34392,0.725851070469,2.4472726511725083
"C[NH2+][C@]1(CO)CC[C@@H](Sc2ncccc2Cl)C1
",1.3039,0.879440754746,4.600076780683166
"CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C)s2)cc1
",4.22304,0.585382660145,2.078076887333191
"CC(=O)N1CCCc2cc(NC(=O)CCn3cnc4ccc(Br)cc4c3=O)ccc21
",3.4869,0.62033933315,2.3492602770820827
"O=[N+]([O-])c1cccc(CS(=O)(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)c1
",3.5791,0.625831142052,3.3210175469341285
"CC[C@](C)([NH3+])CN(C)Cc1ccccc1F
",1.6681,0.8183083239710001,3.2924808843714484
"CN(C)C(=O)[C@H]1CCCN(c2cc(Br)cc(F)c2C(N)=O)C1
",1.9917,0.8873157165919999,2.9402608479235863
"CC(=O)ON1C(=O)c2ccccc2N[C@H]1c1ccc([N+](=O)[O-])cc1
",2.6394,0.684289295247,2.9897551630838883
"O=C(c1ccc(F)cc1Cl)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1
",4.7116,0.667352463337,2.619509483459943
"CC(C)c1ccc(OCC(=O)Nc2c(F)cc(F)cc2F)cc1
",4.2448,0.857347829218,1.9050826301166897
"CC(=O)N1CCN(C(=O)CNc2cccc(Oc3ccccc3)c2)CC1
",2.5815,0.89527815963,1.927294720232892
"COC[C@H](C)[C@H](CC(C)C)C(=O)[O-]
",0.6811,0.625003660277,3.856133515285002
"CC[NH2+][C@H]1CCC[C@@H]1CCSc1ncccc1Br
",3.0783,0.8026984792949999,4.317459056787188
"C[C@H](C[C@H]1CCC[NH2+]1)NCc1nc2ccccc2s1
",1.8903,0.8809133373989999,4.146754197312181
"COc1ccc2c(c1)=[NH+][C@H](C(=O)NC1CC[NH+](Cc3ccccc3)CC1)C=2
",-2.0782,0.605171536105,4.541177426136153
"COCC[C@H](C)C(=O)NNC(=O)c1cc2c(s1)CCCCCC2
",2.8407,0.805642686277,2.8653155066150866
"CC1(C)COCCN1C(=O)c1cc(F)cc(F)c1
",2.2158,0.771792633412,2.418328769790973
"CCN(c1ccc(C)cc1)c1nc2ccc(N)cc2o1
",3.87642,0.708014705501,2.430061544379292
"CCC(=O)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F
",3.5341400000000003,0.912697870486,2.278942750641328
"COc1cc([C@@H](C)[NH2+]C[C@@H](O)C2CCCC2)ccc1F
",2.0098,0.842389310851,3.8530298403878938
"CCc1[nH]c2ccc(C(=O)N[C@H]3CCCOC3)cc2c1C
",2.94752,0.902747795727,2.783796691351528
"COc1ccc([C@H](O)c2ccccc2[C@H](O)c2ccc(OC)cc2)cc1
",3.8672,0.685813459156,2.634276753471994
"C[C@@H](c1ccco1)N(C[C@H](O)c1cccc(F)c1)C1CC1
",3.6777,0.857108091533,3.214104862299552
"CC1(C)CCCC[C@H]1NS(=O)(=O)[C@H]1CCC[NH2+]C1
",0.6004,0.807003708666,4.69819100944991
"Cc1ccc(-n2ncc3c2ncn2nc(COc4cc(C)ccc4C(C)C)nc32)cc1
",4.78244,0.397064721369,2.5571081979844195
"O=C1CCCN1Cc1nc(-c2ccc(F)c(Cl)c2)no1
",2.6515,0.870091139757,2.2143408966060125
"CCCCn1c(S[C@H](C)c2nc(C)no2)n[nH]c1=O
",1.91622,0.8193603100010001,3.0918817677094785
"NC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1
",4.0541,0.590751222074,1.7293860062011213
"CC[NH2+][C@H](c1cc(C)ccc1OC)c1ccccc1SC
",3.39822,0.811256902475,3.441459077270693
"COc1ccccc1CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",2.3633,0.918491978092,2.450629581203083
"N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1ccccc1Cl
",3.948280000000001,0.7086142662029999,3.0504908455575404
"O=C(Cc1ccc(NC(=O)c2cc3ccoc3s2)cc1)NCc1cccs1
",4.667,0.475538056053,2.549513887836074
"Cc1ccc(NC(=O)N2CC[C@@H](C)C[C@H]2C)cc1C(=O)NC(C)C
",3.78552,0.8585504540729999,2.861102943661031
"CC1(C)CCC[C@@](C)(CCC(=O)[O-])C1=O
",1.3019999999999998,0.714697087472,3.941489444161143
"COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1
",3.65984,0.485223541932,2.334915588549784
"CCNC(=O)NC[C@@](C)(O)c1cc(C)oc1C
",1.42304,0.752502031513,3.2063050373753
"COCCCNC(=O)C(=O)Nc1ccc(-c2cn3cccc(C)c3n2)cc1
",2.40092,0.518368458678,2.230843644155703
"COc1ccc(C=O)cc1COc1ccccn1
",2.4817,0.756166804075,2.0297148342759392
"O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1)n1ncnc1N2
",4.4863,0.66523120891,3.406736119573649
"COCC[C@]1(O)CCN(C(=O)Cc2cccc(OC)c2)C[C@H]1C
",1.8737,0.8744462091609999,3.119049250662597
"COc1ccc(NC(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)c(OC)c1
",4.3305,0.438694321494,2.2845363307579216
"O=S1(=O)C[C@@H]2[C@@H](C1)N(c1cccc3ccccc13)C(=S)N2c1ccccc1
",3.6169,0.6053013157680001,3.1361275807989744
"CCc1ccc(NC(=O)C[C@H]2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)cc1
",4.4736,0.420423006103,2.938208960472485
"COCc1cccc(C(=O)NC[C@H](C)[NH+]2CCc3ccccc3C2)c1
",1.5925,0.846815193952,3.7697479734807904
"Cc1nc(-c2ccccc2)sc1-c1nnc(C2CC2)o1
",4.04592,0.700998588372,2.2828990845161066
"CCNC(=O)CNC(=O)[C@@H](C)NC(C)=O
",-1.2367,0.5655148891690001,2.355359266646353
"Cc1cn2c(CN3CCN(CC#N)CC3)c(C)nc2s1
",1.65382,0.813004694772,2.7433052690756483
"C[C@@H](NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1
",2.8857,0.6791532288590001,2.667485308061025
"Cc1cc2ncc([C@H](C)NCC3(S(C)(=O)=O)CCOCC3)c(C)n2n1
",1.59054,0.872561680125,3.653170360607708
"CCNC(=O)NC(=O)[C@@H](C)Sc1nnnn1CC(C)C
",0.6554,0.761640224592,2.8547163022082334
"CC(C)(C)C(=O)NCCCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
",2.6928,0.6932526091940001,2.3761485461765592
"N#Cc1ccc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2)cc1
",4.26126,0.712199981288,1.8817803997078428
"C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1Cc2ccccc2C1=O
",2.718,0.942446353433,2.5847971477090934
"CCOC(=O)C(=O)NNC(=O)[C@H]1C[C@H]1c1sccc1C
",0.8705200000000001,0.499914056211,3.3650221480802003
"COc1ccc(C)cc1NC(=O)[C@H](Sc1cc(C#N)ccn1)C(C)C
",4.0257,0.763626281217,2.8624747084337936
"COc1cccc(CC(=O)N(C)c2ccccc2)c1
",2.9007,0.833416396674,1.6730874050629794
"Cc1csc(C[C@@H]([NH3+])[C@@H]2CCCO2)n1
",0.78352,0.8198034748180001,4.103884246073209
"C[C@H](NC(=O)c1ccccc1-c1[nH+]ccn1C)c1ccc(O)c(F)c1
",2.8419,0.7613001140819999,3.5017762851179794
"CCCN(Cn1c(=S)ncn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1
",2.25989,0.735719743506,3.5293137029636745
"NC(=O)c1csc(C[NH+]2CCC[C@H]2C(=O)Nc2nccs2)c1
",0.4895,0.756730762722,4.553152786798597
"CC(C)c1noc(CCCNC(=O)NC2CCCCCCC2)n1
",3.5377,0.766645971806,2.2766761366101993
"CC(C)CCOc1cccc(NC(=O)N(C)[C@H](C)CC#N)c1
",3.877380000000001,0.804156429447,2.7201510434907306
"CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1
",0.8936,0.829400891996,2.3841479951324924
"Fc1ccc([C@@H](Cl)[C@H]2Cc3ccccc32)cc1Br
",5.207999999999998,0.6402182181620001,3.0749833171422165
"CCN[C@H](c1cccs1)[C@@](C)(CC)[NH+]1CCCCC1
",2.6362,0.81658944328,4.624829655187641
"CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)C3CCCCC3)cc21
",3.5325,0.846648510315,2.5921852586944305
"CCO[C@H]1C[C@H](NC(=O)N2CCCN(c3nccs3)CC2)C12CCCC2
",3.1026,0.863581350368,3.9614045001163167
"Cc1cc(C)c2c(c1)N(S(=O)(=O)c1ccc(C#N)cc1)CCC2
",3.31662,0.835214064692,2.2838328018199867
"O=C(c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1)N1CCN(C(=O)[C@H]2CCCO2)CC1
",3.2491,0.5944145543770001,2.9661437215038813
"COc1ccccc1NC(=O)[C@H](C)c1nc(CC(=O)[O-])cs1
",1.1863,0.8738808920100001,3.028558836681148
"COc1cc(OC)cc([C@H]2CC[NH+]([C@H]3CCCN(C(C)C)C3=O)C2)c1
",1.4754,0.885957597833,4.419829685707668
"c1coc([C@H]2CCC[NH+]2Cc2ccc(N3CCCC3)nc2)c1
",2.1948,0.94208711297,4.174311528057339
"COc1ccc(/C=C2\S/C(=N\C3CCCC3)NC2=O)cc1OC(F)F
",3.7991,0.7790386565459999,2.9603155915395902
"O=C(N[C@@H]1CC[NH+]2CCCC[C@H]12)N1CCN(c2ccc(F)cn2)CC1
",0.262,0.825632643815,4.370417125117573
"C=C(C)CCOC(=O)C=C1CCSCC1
",2.9492,0.414768005061,3.300950701221498
"CCN(Cc1cccc(C)n1)Cc1csc(C(=O)[O-])n1
",1.23212,0.8096945717149999,2.9017325536331957
"O=C(COc1ccccc1)NCC(=O)N1CCN(Cc2ccccc2)CC1
",1.526,0.8138036416969999,1.7695986005916744
"O=C([O-])CSc1nc2cc(Br)cnc2n1CCC1CC1
",1.8359,0.744738914921,2.9459759602266034
"CCOc1ccccc1[C@H](C)[NH2+][C@@H](CC)c1c(C)noc1C
",3.46584,0.8334731760799999,3.8948007060924175
"O=C(Nc1ncccc1OC(F)F)c1ccc2ccccc2c1
",4.0885,0.759516679589,1.9972607519948118
"CC(=O)Nc1ccc(/N=N\[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1
",1.5590000000000002,0.656036451174,3.3604271973368847
"O=C(NCCc1ccccc1F)N[C@H]1CCc2ccccc21
",3.3549,0.875914596972,2.368962966567654
"CC[C@H](C)N1C(N)=[NH+]C[C@H]1c1cccc(F)c1F
",0.5153,0.841889363871,4.225589282605325
"CC(C)(C)CC(=O)NNC(=O)Cc1cccc(F)c1F
",2.0909,0.8384892125200001,2.2110647068573304
"NC(=O)[C@@H]1CCC[C@H]1NC(=O)NCCSc1ccccc1
",1.7319,0.556840926185,2.9224076654286257
"CC(=O)N1CCN(Cc2cccc(NC(=O)c3ccc(C)c(C)c3)n2)CC1
",2.61484,0.900657240745,2.056136083295512
"CN1C[C@H](NC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)CCC1=O
",1.9925,0.86353778275,2.553210667808786
"Cc1ccc(OCC[C@@H]2CCCC2=O)c(Br)c1
",3.89562,0.8147141961059999,2.6422283066060697
"CCN(CC)C(=O)[C@H](C)Sc1nnnn1C1CCCC1
",2.1372,0.755454847933,2.8702098003767293
"O=C1C(Br)=C(Br)C(=O)c2cc(Cl)ccc21
",3.7204,0.69439404067,2.389284657265456
"CCOc1ccc([C@@H](N[C@@H](C)c2cnc(C)s2)c2ccccc2)cc1
",5.29042,0.605109101142,2.9240960504038664
"O=C(NCC1([O-])CCC1)c1ccccc1O
",0.405,0.7910330087109999,2.6324851886350458
"CC[C@H](CNC(=O)c1cc(C#N)cs1)Oc1cccc(C)c1
",3.5156,0.866824504322,2.9087301501904843
"COC(=O)c1c(C)sc(-c2c(-c3ccc4ccccc4c3)[nH]c3nc([O-])[nH]c(=O)c23)c1O
",3.67412,0.352661821361,3.2003325116267067
"O=C1[C@H]2CC[C@H](CN(Cc3ccccn3)C2)N1Cc1cscn1
",2.1611,0.865809698856,3.99882397156403
"CC(=O)OC[C@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1
",1.1528,0.6937566723880001,4.0574732426860445
"C[NH+](C)[C@@H]1CC[C@@H]([NH2+]Cc2ccc(Br)c(F)c2)C1
",0.7172,0.8306542681069999,5.274850086372985
"C/C=C/CCNC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1
",2.782,0.636713642827,3.2768651189024824
"C/C=C(\C)C(=O)N1CCSC[C@@H]1CC(=O)OC
",1.4597,0.572735361883,3.3437265089472064
"CC[C@@H]1CN(C(=O)c2ccnc(OC(C)(C)C)c2)CCN1CC(F)F
",3.0604,0.8048539494050001,3.191985755059802
"Cn1cc[nH+]c1CNC(=O)c1cccc(OCc2ccccc2C#N)c1
",2.21988,0.7442084679359999,2.991558104848276
"CC(C)Cc1ccc([C@@H](Cl)C(=O)N2CCOCC2)cc1
",3.0238,0.7905537357510001,2.5436952399371697
"CCOC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1
",2.0863,0.659544654525,1.8405286625243047
"COc1cc([N+](=O)[O-])cc(/C=N/Nc2ccccc2C)c1O
",3.0634200000000003,0.496396755092,2.226661566518409
"O=C(N[C@@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1cnc(-c2cccs2)s1
",3.7045,0.439380767901,3.2461575198972166
"CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
",4.21172,0.685512880273,2.561688642119087
"COC(=O)[C@H]1CCN(C(=O)N2C[C@@H](C)[C@@H](C(=O)[O-])C2)C1
",-1.0809,0.63260245722,3.7678809115891294
"Cc1ccc(C)c(COn2nnc3ccccc32)c1
",2.67694,0.717235982659,2.213354118349693
"C[C@@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)c1ccccc1Cl
",4.0879,0.490609578015,2.7774104284394467
"Cc1ccc(CCCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1
",2.66512,0.799252603842,3.0276777301129973
"CC(C)Nc1cccc(CNC(=O)Nc2nc(C(C)C)nn2C)c1
",3.0805,0.750581660017,2.5207314053886183
"CC(C)CN1C(=O)CC(=O)N[C@@H]1SCC(=O)Nc1ccccc1C(C)C
",2.7698,0.712307506515,3.1656968074036036
"CCOc1ccc(C[NH+](C)[C@H]2CC(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
",1.4981,0.744835929304,3.6861837198366327
"CN(CC(=O)N1CCOCC1)CN1Cc2ccc(F)cc2C1=O
",0.5296,0.8277591055500001,2.5295324356957263
"C[C@@H](NC(=O)C[NH+]1CCC[C@@H]1[C@@H](C#N)c1ccccc1)c1ccccc1
",2.21848,0.84320151523,4.282640880082764
"O=C(Nc1ccncc1)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",1.7798,0.8827933955670001,2.749433977387069
"O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)N[C@@H]1C=C[C@H](CO)C1
",1.8882,0.725668183564,3.5322737284374313
"CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1
",4.3816,0.541134725417,2.0171876232097805
"[NH3+]Cc1cc(Cl)ccc1[C@H]1CCCc2cccnc21
",2.9451,0.889686193135,3.4438429235347847
"Cc1sc(C(=O)N[C@@H]2CCCCC2(C)C)cc1N
",3.33732,0.846507055611,3.1120117465188093
"Cc1ccc(C[NH2+][C@H]2CCCc3c2cnn3Cc2ccccc2)cc1
",3.3808199999999995,0.7487077805940001,3.3743189640606586
"Cc1cc(C(=O)N(CCC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)nn1C(C)C
",2.84172,0.6326186234800001,3.4830810851044784
"O=C(Nc1cc(F)ccc1F)[C@H]1C[C@H]1C(=O)[O-]
",0.2893,0.8444331588349999,3.261995008107915
"C[NH+](C)[C@H](CNC(=O)C1[C@H]2CCCC[C@@H]12)Cc1ccccc1
",1.2946,0.8249391441320001,4.130730176377289
"CNC(=O)[C@@H](NC(=O)CCCc1ccc(C)s1)c1ccc(F)c(F)c1
",3.26092,0.7772606184990001,2.7998339057582093
"COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1O
",2.03532,0.489220810126,3.5868020980939668
"CCN(Cc1ccco1)C[C@@](C)([NH3+])CC
",1.5121,0.782304457676,3.62391123662759
"c1cnc2nc(N3CCC[C@H]3[C@@H]3CCC[NH2+]3)ccc2n1
",0.7194,0.88840657135,4.308535994234047
"COc1cc(C)nc2c(N)cccc12
",2.13402,0.699821930668,2.01868058569214
"CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1cccc(F)c1
",4.8381,0.705377162136,3.1806145743860643
"CC(=O)c1ccc(NC(=O)NC[C@H](O)c2ccc(Cl)cc2)cc1
",3.3977,0.719636875854,2.2346534208162705
"CC(C)=CC(=O)C1CCC(C)CC1
",3.3480000000000003,0.584455648151,2.4916784313275078
"CCC1CCC(C[NH3+])([NH+](C)CC)CC1
",0.1019,0.662523650598,5.163585680902994
"CC(=O)c1ccccc1NC(=O)C1CCN(c2ccc3nncn3n2)CC1
",2.182,0.715765118013,2.3551413464534057
"Cc1cc2nc([C@H]3CCCN3C(=O)CCn3cnnn3)[nH]c2cc1C
",1.92004,0.78839229257,3.0745369994036924
"Cc1c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(=O)n(-c2ccccc2)n1C
",2.69362,0.6027734371710001,3.06634546881114
"Cc1cc(C)n2c(C[NH+]3CCC[C@@H]3CN3CCOCC3)cnc2n1
",0.22564,0.892983718646,4.538818277557904
"CC(C)Cn1nccc1NC(=O)C[NH+]1CCC[C@H]1C
",0.5448,0.832427299609,4.54145224831778
"CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1C[C@@H]2CCC[C@H](C1)[NH+]2C
",1.2945,0.7335935211,5.038247891981059
"C[C@@H]1CCC[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@@H]1C
",3.2248,0.634124427337,3.1544865896271617
"C/C=C/CCNC(=O)Nc1ccc(C)s1
",3.14422,0.590275801305,2.7038089429797405
"COc1cccc(C(=O)Nc2cc(N)ccc2Cl)c1
",3.1831,0.834129271317,1.6206132396057935
"C[C@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Cn2cnc3sccc3c2=O)[C@@H]1C
",4.0402,0.561863484295,3.628843971191176
"CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccco2)C[C@H]1c1cc(OC)ccc1OC
",2.6309,0.7607018675210001,3.1393778026768704
"C[C@@H](NC(=O)COc1cccc2c1OC(C)(C)C2)c1ccncc1
",3.0513,0.906702431022,2.7399057844116403
"O=[N+]([O-])/C=C1\NCCCN1Cc1ccccn1
",0.9525,0.6315992195319999,2.8245048863931466
"Cc1cccc(CNC(=O)C2CCN([C@H]3[NH+]=c4ccc(C)cc4=[NH+]3)CC2)c1
",-1.97056,0.626177922369,3.8174414587928833
"COC(=O)c1cncc(C(=O)N2CCC[C@@H]2CCC2CCCCC2)c1
",3.8333,0.737940460026,2.7543966147883094
"CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2Cl)nc1[O-]
",4.26856,0.480622759357,3.3965810393944014
"CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCOCCO)C1
",0.8640000000000001,0.720078585447,2.6108756433098144
"COC(=O)c1ccc([C@@H](C)Oc2ccccc2F)o1
",3.3453,0.779773324002,2.621018487593368
"S=c1[nH]cc(-c2ccc3c(c2)Cc2ccccc2-3)[nH]1
",4.31049,0.47274132605,2.545901690777264
"O=C(NCCc1ccccc1Cl)c1ccc2c(c1)nc1n2CCCC1
",3.9985,0.743094178872,2.1232019211081496
"CCc1ccc(C(=O)Nc2ncccc2C)cc1
",3.20472,0.881249907155,1.6419828468063962
"CCOC(=O)c1nsc2c(=O)[nH]cnc12
",0.5563,0.769091598346,2.9490638880346864
"Cc1cc2c(S[C@@H](C)CO)ncnc2s1
",2.47262,0.660576733213,3.2808361897232765
"Cc1csc(C[C@H]([NH3+])C[C@H]2CCCN(S(C)(=O)=O)C2)n1
",0.66622,0.8818980142470001,3.9296884417864937
"C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(CN2CCCC2=O)cc1
",0.168,0.8859639438310001,3.824959025070882
"O=c1[nH]c2ccc(-c3csc(NC[C@@H]4CCCO4)n3)cc2[nH]1
",2.5706,0.68909415719,2.9118687949700206
"CCc1ccc(S(=O)(=O)NCCc2csc(-n3cccn3)n2)s1
",2.4737,0.694417797362,2.717617395351457
"CS[C@@H]1CCCCN(C(=O)c2cccc(OCC(F)F)n2)C1
",3.0832,0.821825789002,3.1909616638381246
"CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3c(C)nc4ccccn34)[C@H]2c2ccccc2F)nc1C
",3.33454,0.390878950348,3.5575933430663387
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cc(Cl)ccc1O
",3.9655,0.497139211331,2.081841485364075
"Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NNC(=O)C(C)(C)C
",3.57902,0.7922672583079999,2.2265395248348767
"CCOC(=O)C1=C(C)[C@@H](C(=O)Nc2ccccc2C)C(C)=N1
",2.86132,0.8628674177600001,2.9483102742599616
"C[NH+](Cc1ccccc1Oc1cccnc1)C1CCS(=O)(=O)CC1
",1.4658,0.8985281441230001,3.722528517049846
"COc1ccc(C)cc1[C@@H](C)NC(=O)N1CC[C@@H]1c1ccccc1
",4.22122,0.878097788162,2.7139239983077417
"Cc1ccnc(SC[C@@H]2Cc3ccccc3S2)n1
",3.59412,0.615018579867,3.1271675535150467
"Cn1cncc1[C@H]1C[NH+]=C(N)N1
",-2.5403,0.454347712082,5.031031057666562
"Cc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1N
",2.49952,0.623713239648,2.0923947877489533
"CC(C)[C@H](NC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C)C(=O)[O-]
",-1.7781,0.682559670985,5.836978051519816
"COc1cc(C)c(S(=O)(=O)NCc2ccc(C)s2)cc1OC
",2.86064,0.8708033271660001,2.1423810494944497
"Cc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)no1
",2.09182,0.868078249454,2.138646765980827
"Cc1cc(CN2CC[NH+](Cc3cc(=O)n(C)c(=O)n3C)CC2)on1
",-1.71888,0.763930158961,3.77894853303709
"CC[C@H](C(=O)N1CCC(NC(=O)c2cncc(C)c2)CC1)c1ccccc1
",3.30462,0.868746050951,2.6126074543358038
"CCn1c(CC2CC[NH2+]CC2)nn(Cc2cccc(C)n2)c1=O
",0.33232,0.8839316371770001,3.547211800945861
"CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)nn1
",3.18552,0.628101777777,2.3418754984443027
"Cc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)[nH]c2c1
",4.2728199999999985,0.349200416043,2.2374147526601598
"NC(=O)NC(=O)CSc1ncccn1
",-0.2364,0.550007461049,2.1892367987098886
"O=C(/C=C/C1CC1)NC1(c2cccc(F)c2)CCOCC1
",2.9138,0.8581573809659999,2.7449282358167846
"O=C1NC(=O)[C@]2(CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3Cl)C2)N1
",1.254,0.809005504631,4.00178224016978
"C=CCNC(=O)[C@H](C)S(=O)(=O)Cc1nc2ccccc2s1
",1.9018,0.8285439451469999,2.9760111475849484
"Fc1cccc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)c1
",5.1577,0.48520796581,2.1244437898790647
"CC[C@@H](C)c1ccc([C@H](NC(=O)[C@@H](C)NC(N)=O)C(C)C)cc1
",3.0702,0.7127560419769999,3.0621605428075083
"C[C@H](c1ccccc1F)N(C)c1cccc(F)c1C(=O)[O-]
",2.5257,0.867415061921,3.057073007141001
"CC(=O)N1CCCc2ccc(S(=O)(=O)Nc3cc(C)ccc3O)cc21
",2.80052,0.8190546799070001,2.221243878317111
"CCOC(=O)[C@](C)(O)[C@H](C)c1ccc2ccccc2c1
",3.2574,0.854785498092,2.9403782319962843
"COc1ccc(C)cc1C[S@](=O)[C@H](C)C(=O)Nc1c(F)cccc1F
",3.55772,0.82900796071,3.0718053264219662
"COc1ccc2nc(N3CC[NH+](CCNC(=O)c4ccccc4C)CC3)sc2c1
",1.74822,0.6538151497770001,3.1617379984443033
"CC[C@H](NCCc1nc(C(C)C)no1)c1ccc(Cl)cc1
",4.1298,0.8034660638169999,2.7045010590177596
"CCS(=O)(=O)N(C)CC(=O)N1CCc2c([nH]c3ccccc23)C1
",1.3341,0.926196326776,2.4847534748969107
"CC(C)Oc1ccc(C(=O)N2CCc3nc(NC(=O)C4CC4)sc3C2)cc1
",3.4773,0.8366292888689999,2.2582990387610984
"CC1CCC(NC(=O)c2ccsc2)CC1
",3.0566,0.810461321754,2.069512725243989
"C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)C(F)(F)F
",3.2266,0.698691027714,4.183053509449909
"Cc1ccsc1[C@@H]1Cc2c(C(=O)NCC[NH+]3CCOCC3)c(=O)cc(C)n2-c2ccccc2S1
",2.55024,0.568906574797,4.280821682965609
"CN(C)C(=O)c1ccn(-c2nc(Cl)ncc2F)n1
",1.1566,0.7772888153949999,2.6887837148459166
"COC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
",1.1188,0.786734377266,3.886385829257235
"O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)C1CCCC1
",2.2907,0.792800677756,3.2281042844233703
"C=CCOc1ccccc1/C=N/Nc1nc(-c2ccccc2)c(C)s1
",5.12932,0.350993710913,2.2879351139427118
"O=C(/C=C/c1ccccc1)Nc1cnn(CC(F)(F)F)c1
",3.0973,0.8700145797900001,2.257076214956289
"CC[NH2+][C@@H](CC)CCc1cccc(O)c1
",1.6867,0.73900321905,3.738547178734264
"COc1ncc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cn1
",0.98898,0.8938560044930001,2.8267997839857646
"Cc1cc([C@@H](C)[NH2+]CCCC(=O)N2Cc3ccccc3C2)c(C)s1
",3.3119400000000003,0.788676595953,3.6101467346378833
"COc1cccc(C(=O)Nc2cc(C(N)=O)ccc2C)c1F
",2.49392,0.909111193069,1.8524725879559885
"CC(C)(C)n1cc(CN2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)cn1
",2.6277,0.660256122237,3.0976169444586388
"CNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
",2.69882,0.840200194833,1.954590322424384
"CC[NH2+][C@]1(CO)CC[C@H](Sc2nc(C)c(C)c(C)n2)C1
",1.36086,0.814237300793,4.659350539688592
"O=C1CCCc2onc(-c3ccc(Cl)cc3)c21
",3.514,0.756760114273,2.283953865984984
"C#CCN1CCC[C@H](NC(=O)OCC)C1
",0.8301,0.712663077926,2.82606256334965
"CSc1ccc(CNC(=O)c2cccc(NC(=O)N3CCSc4nc(C)cc(C)c43)c2)cc1
",5.49454,0.460646080446,2.6004245151198866
"O=C(CC1(O)CCCC1)NCCCC(=O)N1Cc2ccccc2C1
",2.1204,0.788115297132,2.4094682554950357
"C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NC[C@@H]1CC=CCC1
",3.326,0.834729725792,3.3251864350192517
"CC(C)(CNC(=O)NNC(=O)Nc1ccccc1)c1ccccc1
",3.0001,0.644735437869,2.027559048333909
"Cc1ccc([C@@H]2CCCCCN2C(=O)C2C[C@@H](C)O[C@H](C)C2)o1
",4.23532,0.785900276083,3.488318932564029
"COCCC/[NH+]=C(\[S-])N/N=C/c1ccc(O)cc1O
",-0.9587,0.186380819399,3.8150353005637054
"CC[C@@H](C)[C@@H](O)CNC(=O)C(=O)Nc1cccnc1Br
",1.3058,0.561042686416,3.235355481413535
"C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(C)=O
",3.4265,0.653309492791,3.0809320371983797
"O=C(CSc1n[nH]c(NN=C2CCCC2)n1)NC1C2CC3CC(C2)CC1C3
",3.1796,0.5064149095939999,4.109657890918664
"C[C@@H](CNC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1)N1CCOC[C@@H]1C
",3.2276,0.721074287574,3.5432499830946185
"CCC(CC)CNC(=O)C(=O)Nc1ccc(Cl)nc1
",2.2259,0.6445574163359999,2.2612643281399016
"C[C@@H](C1CC1)N(C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C1CC1
",3.6065,0.7678341841390001,2.8300267458550934
"CCC(CC)[C@H](O)[C@H]1CCO[C@]2(CCOC2)C1
",2.3692,0.822882330256,4.564272909983248
"Cc1cc(C)n(Cc2nnc(C)n2C2CC2)n1
",1.78306,0.814527524614,2.4819474329043856
"CC(C)Oc1cc(-n2c(=O)c3c(n(C(C)C)c2=O)CCCC3)c(F)cc1Cl
",4.0386,0.757541970927,2.7317611567800673
"Nc1cc([C@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)nc2cc(-c3ccco3)nn12
",2.4565,0.747801689922,3.525327781028725
"CC(=O)Nc1nc2ccc(NC(=O)NCCC(C)C)cc2s1
",3.4223,0.7728976025859999,2.078233067148925
"COc1cccc(F)c1[C@H](C)NC(=O)N(C)[C@H](C)Cc1cccs1
",4.2294,0.813057737155,3.1587580377976625
"Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21
",4.11702,0.323251145425,4.407710524327789
"C[C@@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)[C@H]1CCCO1
",1.473,0.8760767745389999,3.177653960201466
"COc1ccc(C)cc1[C@@H](C)Nc1cc(C)nc2ncnn12
",2.9228400000000003,0.794856386074,2.8454554603641804
"Cc1[nH+]ccn1C[C@@]1(O)CN(C(=O)Cc2ccccc2)CC[NH+](C)C1
",-1.0586799999999998,0.7812212750040001,4.839917502191517
"C/C(=N\NC(=O)CNc1ccc(C)cc1)c1ccc(N)cc1
",2.52952,0.449732902581,1.9656248460205037
"Fc1ccccc1N1CCN(Cn2c(COc3ccccc3)nc3ccccc32)CC1
",4.5341,0.442067457195,2.1139608942378487
"COc1ccc(C(=O)NCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1OC
",1.9381,0.898568185906,2.6762300657696905
"O=C(Cc1ccccc1)Nn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
",3.6843,0.26781267906100004,2.145259088217781
"COc1cc(F)c([N+](=O)[O-])c(N[C@@H]2C[C@H](C)[NH+](C3CC3)C2)c1
",1.3625,0.643281040748,4.651486422102397
"CC[C@H](Cn1nnn(-c2ccccc2)c1=O)NC(=O)c1cnsc1
",1.0941,0.731828931239,3.3023840354444944
"O=C(Nc1ccccc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
",1.3574,0.590929432236,2.80513569914217
"COc1cc(Cl)ccc1C(=O)NCc1noc(COc2ccccc2)n1
",3.2406,0.6729102888740001,2.06356672023289
"CC(C)Oc1cccc(CNc2cccc(OC(C)C)c2)c1
",4.8731,0.756350773399,1.866917401851769
"C#CCNC(=O)c1cc([N+](=O)[O-])ccc1I
",1.5624,0.399292373795,2.4446200316989573
"Cc1ccncc1NC(=O)N(C)[C@H](C)c1ccc(S(N)(=O)=O)cc1
",2.26232,0.885629386346,2.6793065257969517
"CC(=O)Nc1cccc([C@H](C)[NH2+]C[C@@H]2CCCO[C@@H]2C(C)C)c1
",2.7206,0.8428106421780001,4.116028126351013
"O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
",3.483,0.596782264553,2.013937829583236
"Cc1nc(-n2[nH]c(-c3ccccc3)cc2=O)[nH]c(=O)c1Cc1ccc(F)cc1
",2.9542200000000003,0.569000105131,2.6369719677395853
"COc1ccc(C(=O)[O-])cc1CN1CC(=O)N(C)CC1=O
",-1.1407,0.736463023384,2.7693982763026157
"CCOc1cccc2cc(C(=O)N(Cc3ccccn3)c3nc4cc(OC)ccc4s3)oc12
",5.6918,0.304448163675,2.509381910782736
"C[C@H](OC(=O)c1ccn(C)c(=O)c1)c1nccs1
",1.7598,0.798346420249,3.0225886507574278
"CNC(=O)[C@H]1CCCCN1C(=O)c1cccc(F)c1
",1.5664,0.88908353125,2.2895676893350227
"COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COC(=O)C1CC1)CC2
",3.1311,0.694048322553,2.6044935083880514
"CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc([O-])c2c(n1)CCC2
",0.03462,0.6396654229640001,3.065892275861429
"CCC(=O)N1CC[C@@H](C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)C1
",3.0678,0.908051609805,2.791893557132749
"COc1ccc([C@H](C)OC(=O)CC[C@@H]2CC[C@@H](C)O2)cc1F
",3.7862,0.727495873926,3.335996333830014
"C[C@@H]1CCC[C@@H](NC(=O)CCCc2nnc(-c3ccccc3)o2)[C@@H]1C
",4.0002,0.831664159417,3.088278531861514
"CC(C)n1cc(S(=O)(=O)[N-]c2ccccc2F)c2cccnc21
",4.1504,0.692821508902,3.3231034748969104
"O=[N+]([O-])c1ccc(CSc2n[nH]c(N/N=C/c3cccnc3)n2)cc1
",2.8462,0.286974476443,2.547504976956411
"CN(C)C(=O)[C@H]1CCC[NH+](CC(=O)N2CCN(Cc3ccsc3)CC2)C1
",-0.2246,0.795011250466,4.124792391008973
"CCc1nn(C)c2c1[nH]c(=S)n2[C@@H]1CCCc2sccc21
",3.98199,0.700521814875,3.5854151528899902
"Cc1cnn(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1
",1.09572,0.841906453169,2.166356111529188
"C[C@H](Oc1ccccc1)C(=O)N(C)[C@H]1CCC[C@@H]1S(C)(=O)=O
",1.878,0.834265451645,3.3214802682562428
"CC(C)C[NH+]1CCC(NC(=O)c2nc(C3CC3)n3ccccc23)CC1
",1.6448,0.8760383826260001,3.6310076825471733
"CC1(C)O[C@H]2CCC=C(Br)[C@@H]2O1
",2.5791,0.638210310641,4.08558777423646
"Cn1cc(-c2cccc(C[NH+]3CCc4nn(C)c(=O)cc4C3)c2)cn1
",0.322,0.766718755188,4.060283153249848
"CC[C@@H]([NH2+][C@@H](C)CC(=O)Nc1cc(C)on1)c1ccc(C)c(F)c1
",2.86234,0.8115667507690001,3.9121062895459153
"Cc1cc(NC(=O)C(=O)NCC2CCC2)ccc1N(C)C
",1.91582,0.8374391386740001,2.102331879541481
"Cn1cc(C[NH+]2CCC(OC[C@H]3CCCCO3)CC2)c(-c2ccncc2)n1
",1.6151,0.84565401882,4.055794609680457
"CSCc1cc(F)ccc1CNC(=O)C(=O)Nc1cc(F)ccc1C
",3.39112,0.784117881021,2.225534179320455
"Cc1cc(C)c(C(=O)NC[C@@H](CC(C)C)[NH+](C)C)c(=O)[nH]1
",0.28074,0.7220924946580001,3.880312006036843
"Cc1nc(C)c(C[S@](=O)Cc2csc(-c3ccsc3)n2)s1
",4.39384,0.653107870708,3.4931697682746052
"Cc1cc([C@@H](C[C@@H](C)C(C)(C)C)[NH2+]C(C)C)c(F)cc1F
",4.35842,0.796616803076,4.124988434659395
"CCCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1cccnc1
",3.6317,0.704821720672,3.109386569803152
"C[NH2+][C@@H](C)c1ccccc1O[C@H]1CCO[C@]2(CCOC2)C1
",1.6577,0.925312800983,4.803456490188985
"CCSc1ccc(Cl)cc1C(=O)NCCC1CC[NH+](CC)CC1
",2.8867,0.731363970324,3.4661736191276797
"NC(=O)NC[C@H]1CCCCN1C(=O)c1cc(F)c(F)c(F)c1
",1.7669,0.840311974331,2.7531025819522696
"Cc1ccc([C@H](C)NC(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1[N+](=O)[O-]
",2.02672,0.631489358886,3.107892882983052
"CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC[C@@H](C)Oc1ccccc1F
",2.6826,0.8767643331470001,2.9937359582514818
"COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl
",4.9812,0.486927607302,2.4459155917142863
"C[C@H]([NH2+]CCCNC(=O)c1ccc(F)cc1)c1ccc2ccccc2n1
",2.8184,0.638311254938,3.17170856038302
"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cnn(C(C)C)c1
",3.4021,0.861888094839,3.1889935452960154
"C[C@@H]1CN(C(=O)CCc2cc(Cl)cs2)C(C)(C)CO1
",3.36,0.840400585221,3.509808227461628
"CNC(=O)c1ccccc1NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C
",1.41924,0.654490637827,2.5197546520667125
"NC(=O)[C@]1(CCCc2ccccn2)CCC[NH2+]1
",-0.0144,0.7734006526080001,4.0829866072340115
"Cn1cc(NC(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)cn1
",2.4739,0.912609823103,2.624822032501718
"Cc1ccc(CNC(=O)CN2CCCOC2=O)c(C)c1
",1.76194,0.918080744237,2.1480592019848452
"O=C(Nc1cccc2cnccc12)N1CCC[C@@H](CO)C1
",2.471,0.889896662571,2.558221848980784
"COc1ccc(NC(=O)C(=O)Nc2ccccc2OC(F)F)cc1
",2.8738,0.816993548535,1.843545547962464
"C[NH2+]Cc1cncc(N2CC[C@@H]3CCCC[C@@H]3C2)n1
",1.1863,0.899664891178,3.9805014500594345
"Cc1nn(CCC(=O)c2ccc(Cl)cc2)c(C)c1Cl
",4.07974,0.767415527313,1.984905748258244
"Cc1cccc(C[NH2+][C@@H](C)c2ccc(OC[C@@H]3CCCO3)cc2)c1
",3.37742,0.830068870308,3.5110024533820785
"COc1cccc([C@@H](CNC(=O)c2c(C)[nH]c3ccccc23)[NH+]2CCCC2)c1
",2.63472,0.6155611605879999,3.691367025838432
"CC[C@H]([NH2+][C@@H](C)c1cnc2ccsc2c1)c1cccc([N+](=O)[O-])c1
",3.9802,0.524866563585,3.987892324099597
"CCOc1c(Br)cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1OC
",3.9745,0.777123001901,2.8393289406447515
"CC(C)[C@H](C)NC(=O)N1CCN(c2ccc(F)cc2)CC1
",2.7018,0.925655550657,2.3564363465239424
"CCn1cc(C[NH+]2CCC(O)(Cc3cc(-c4cccc(OC)c4)no3)CC2)cn1
",1.7191,0.639761928369,3.633425361081666
"CNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1
",2.30912,0.8401773510799999,2.2779806301541328
"Cc1nc(-c2ccc(N3CCN(C(=O)CCCCl)CC3)[nH+]c2)no1
",1.52672,0.771350951533,3.3301692588395166
"O=C(N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)c1ccoc1
",4.3645,0.8730302123710001,3.1012972499229523
"COc1cccc(NC(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)c1
",3.7847,0.779698133443,2.618388630339272
"N#Cc1nccnc1N(CC(=O)[O-])CC(F)(F)F
",-0.5331199999999999,0.7499930971459999,3.4319163875303764
"O=C(C[C@H]1Oc2ccccc2NC1=O)NCCn1cc[nH+]c1
",0.2082,0.847944276244,3.8476456588753467
"Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)c12
",3.75312,0.448660008791,3.0730330515286948
"O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccsc1
",3.177,0.6366331476079999,2.4184141760453173
"C[C@H]1CCCCCN1S(=O)(=O)c1ccc(C[NH3+])cc1F
",1.5208,0.928411658852,3.1812404047723346
"CC1(C(=O)N2CCC[C@@H]3CCC[C@@H]32)CCCC1
",3.3578,0.669370757072,3.1519393395528663
"COc1ccc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1
",4.9067,0.549880444909,1.976976825030388
"O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(-c2nccs2)cc1
",3.5322,0.602838176573,3.2754836915949603
"Cc1nc(-c2cccc(OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)no1
",2.39184,0.556164668446,2.341918295807284
"CCCN(CCO)C(=O)N[C@H]1CCc2ccccc21
",2.0878,0.856971158681,2.624093040084901
"CCc1ccc(C[NH2+][C@@H](c2ccc(OC)cc2)C2CCOCC2)cc1
",3.4889,0.8186736291680001,3.314852937232988
"Cc1ccc(/C=C/C(=O)N2CCC[C@@H](C(=O)[O-])C2)s1
",1.0582200000000002,0.787237308986,3.2817203743858214
"Cc1cc(C)c(C(=O)NC[C@@](C)(O)c2cnn(C)c2)c(C)c1
",1.98286,0.912016250804,3.0130423342338863
"O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc([O-])c([N+](=O)[O-])c1
",1.8509,0.488582345076,2.5506458923941526
"CC(=O)Nc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(C)ccc3n2)cc1
",4.49362,0.485488932768,2.06390353074155
"COc1ccc(NC(=O)c2ccc(Br)o2)c(Cl)c1
",3.9564,0.894856443588,1.8958357336842224
"COCCC(=O)N1CCC(c2noc3nc(C(C)C)cc(C(F)(F)F)c23)CC1
",4.1075,0.728478944635,2.857655496710615
"Cc1ccc(NC(=O)N(C)CCOc2ccccc2F)cc1-n1cnnn1
",2.65252,0.718398251717,2.323893394405454
"O=C(CCc1ccc(Cl)s1)Nc1cnn(CC[NH+]2CCCCC2)c1
",2.2381,0.790041182114,3.580989067726281
"Cc1ccc(C(=O)N[C@H](C)c2cccc(N3CCOC3=O)c2)cn1
",2.8376200000000003,0.93150305949,2.6402114405202357
"CS[C@@H]1CCC[C@@H]1NC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1
",2.64794,0.891096228557,3.339443742711558
"O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.835,0.441881602813,3.321303671506921
"O=C1COc2ccccc2N1CCC(=O)N(Cc1ccc(F)cc1)C1CC1
",3.1324,0.7766614626360001,2.2036278599399197
"CCNc1nc(C)cc(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)n1
",2.57792,0.841910504445,2.109691596203655
"Cc1csc(-n2c(C)nc3ccccc32)n1
",3.09884,0.633580309515,2.232807338224585
"CCCN1CCO[C@@H]([C@@H](Cc2ncnn2C(C)C)[NH2+]C)C1
",0.0741,0.794829017851,4.2367935194051585
"CNC(=O)c1oc2ccccc2c1CSc1ncn[nH]1
",2.2028,0.721064161435,2.516130384250854
"Cc1cnc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cn1
",2.65144,0.840965420671,2.1116159170858744
"Cn1c(CNC(=O)c2ccc3nccn3c2)nc2cc(C(F)(F)F)ccc21
",3.1698,0.591479890702,2.5162474193279003
"CCc1ccccc1NC(=O)C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
",1.3286,0.690040571066,3.322836406536865
"C=CCCC(=O)NCC1(CN2CCOCC2)CCCCC1
",2.3515,0.73363022825,2.554889017657896
"C[C@H]1C[NH2+]CCC12CC[NH+](C)CC2
",-1.1155,0.501240600016,6.836388511390162
"C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1ccc(Cl)cc1Cl
",3.0943,0.486041724365,2.9763745209074663
"CC(C)C[C@H]1NC(=O)N(CC(=O)N(C)Cc2cccs2)C1=O
",1.673,0.816392070649,2.9003818127214998
"O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1ccc(F)cc1
",3.9271,0.7696987095829999,2.6471636070350133
"FC(F)(F)c1c[nH]c(C2CC[NH+](Cc3cccc4c3OCO4)CC2)n1
",2.1197,0.891271688689,4.074732005407412
"COc1ccc([C@H]2CCCN2C(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)c(OC)c1
",2.2536,0.7851746615009999,4.031353235228739
"Cc1ccc([C@H]2c3ccc(O)cc3Oc3nc[n+](CCC[NH+](C)C)c(N)c32)cc1
",1.78582,0.455999542307,4.017746791690115
"CC[NH2+][C@H]1CCC[C@@H]1CCn1ncc(=O)c2ccccc21
",1.5386,0.914651214222,4.0165139075471625
"Cc1ccc(CN(C)C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)o1
",3.74652,0.497721695497,2.5914100777221356
"O=C1c2c(ccc(Br)c2Cl)N[C@H]1/C=N/c1ccc(F)cc1F
",4.76,0.723951008143,3.5651563146130516
"CC(C)n1c(C[C@H](O)C(F)(F)F)nc2cc(Cl)ccc21
",3.7363,0.910960643819,2.9905140767607232
"O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)NCc1ccccc1
",4.0539,0.33581039546400004,2.1325886215976078
"COc1ccc([C@H](N)C[NH+](C)C2CCCC2)cc1
",1.1523,0.8320437949130001,3.950937163296063
"COCC[NH2+]CC/C=C/[C@@H]1CCOC2(CCSCC2)C1
",1.8349,0.579285982404,5.207900294466138
"COc1cc(NCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])cc1F
",0.8085,0.543372752306,2.7752934878061755
"COCc1cc([N+](=O)[O-])ccc1N[C@@H](C)c1ccc(F)c(F)c1
",4.1925,0.614319498434,2.648220865871215
"COc1ccc(NC(=O)c2sc3sccc3c2Cl)cc1S(=O)(=O)N1CCCCC1
",5.0517,0.5425086418280001,2.48886867386644
"CSCC(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
",1.3436,0.859215333035,2.0001172877667326
"Cc1cc(N)ncc1S(=O)(=O)[O-]
",-0.12368,0.637174370677,3.080949501854488
"COc1cc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)cc(OC)c1
",4.1629,0.608566924062,2.269851166863246
"N#C[C@H](C(=O)CC(c1ccccc1)c1ccccc1)C(=O)NC1CCCC1
",3.976280000000001,0.7331036233079999,2.7420160150058996
"C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1
",3.3942,0.704069991689,2.5080529283679103
"COC(=O)c1cc(C#N)ccc1I
",1.94948,0.588973221372,2.2022661236352
"CCC[NH+]1CCCN(C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)CC1
",2.033,0.792105507234,4.030382042740639
"CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12
",3.3655,0.380687983778,3.9779330008006735
"CC1CC[NH+]([C@@H](CNC(=O)Nc2cccnc2-n2cncn2)C(C)C)CC1
",1.1232,0.71816138642,4.069652609180956
"NC(=O)Cn1c(C[NH+]2CCCCC2)nc2ccccc2c1=O
",-0.5494,0.8270857986839999,3.4179343461977454
"C[C@H]1CN(Cc2cccc(NC(=O)c3ccnc(Cl)c3)c2)C[C@@H](C)O1
",3.5965,0.826156094051,2.8336741652467716
"CCOc1ccc(NC(=O)[C@@H](CC(C)C)N2Cc3ccccc3C2=O)cc1
",4.0945,0.772672962649,2.5414652675751945
"CS[C@H](C)C[NH2+][C@@H](C)c1sc(C(C)(C)C)nc1C
",3.12492,0.8895632935240001,4.65769395544009
"Cc1nn(CC(=O)NCCC[NH+]2CCCC[C@@H]2C)c(=O)c2cc3sccc3n12
",0.98272,0.612682584636,4.379551974274502
"CC[C@H](C)[C@H]1CN(Cc2cc(F)cc(Br)c2)[C@H](C)C[NH2+]1
",2.7704,0.8853471082979999,4.40484641275463
"CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)[C@H]2C=C[C@@H]([NH3+])C2)C1
",-2.4612,0.597150938553,5.178591475951677
"Cc1ccccc1CCNC(=O)c1n[nH]c(C2CC2)n1
",1.96302,0.8769796471600001,2.344222677982531
"Fc1ccc(F)c(C[NH+](CC2CC[NH+](C3CCCC3)CC2)C[C@H]2CCCO2)c1
",1.7662,0.7267248039309999,5.06013847521259
"Cc1nc2n(n1)C[C@@H]([NH2+][C@H]1CCCN(Cc3ccccc3)C1=O)CC2
",0.65592,0.904883315025,4.1109927838074505
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@@H](C)C(C)(C)C[NH+](C)C
",2.5148200000000003,0.7218040282510001,3.879975197745656
"CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12
",0.6806,0.30809100662300004,4.70366302879331
"CO[C@@]1(C)C[C@H](NC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)C1(C)C
",1.1432,0.7354416995469999,4.152692747315008
"CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1
",1.136,0.7474959874060001,2.7977321636717893
"CC(=O)C[C@H]1CCCCN1C(=O)C[C@H]1CCCO1
",1.9157,0.773233784333,3.058851190445384
"O=C(C[C@H](O)c1ccccc1)N1CCCCC[C@H]1c1ccco1
",3.847,0.903149882538,2.877798134847442
"O=C(CSc1nc2cc(Cl)ccc2s1)N[C@@H]1CCCc2ccccc21
",5.2356,0.598755957905,2.64587885925617
"O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2cccs2)c1
",2.0009,0.795745714247,2.644005689397685
"CC[C@@H]1CCCCN1C(=O)c1cc2c([nH]c1=O)CCCC2
",2.6584,0.90592359997,2.8568351528899907
"O=C(CBr)c1cccc(Br)c1F
",3.1658,0.5964225631660001,2.422960311407838
"C[C@@H]1CCC[C@@H]1NC(=O)Nc1cc(C#N)ccc1Cl
",3.52178,0.848472858705,2.8037312033250377
"CC(C)c1ccc(NC(=O)C(=O)NCCC2CC[NH+](C)CC2)cc1
",1.1795,0.718013410344,3.1417175341851964
"C=C1C=C(C)[C@@H](C(=O)N2CC[C@]3(CCC[NH+](CC4CCCCC4)C3)C2)C(=O)N1
",1.6701,0.731215133817,5.366943680497663
"CC(C)c1ccc(OCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1
",3.4111,0.756728672266,2.781999618886694
"CO[C@]1(C)C[C@@H](N(C)C(=O)CNC(=O)c2cccs2)C1(C)C
",2.1399,0.905854475059,3.616614586016328
"CC(C)[C@@H](NC(=O)Cc1cn(C)c2ccccc12)C(=O)N1CCOCC1
",1.7204,0.893115582394,2.6700086404673176
"C[C@H]1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C[C@@H]1O
",-0.5249,0.7877397209460001,3.197943653720202
"Cc1cnn(Cc2ccc(NC(=O)C(=O)N3CCCC3)cc2)c1
",1.80072,0.8850834795110001,2.1107551575892187
"O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1
",2.478,0.488712281414,2.5139841026344527
"CCCNC(=O)C[NH2+]Cc1cc(C#N)n(C)c1C
",-0.2052,0.756267177984,3.6982926630405815
"Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1
",4.82412,0.574559730994,1.94868952901294
"CCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1ccco1)C2=O
",1.7842,0.8274318000800001,4.38564130477363
"COc1ccnc(NC(=O)[C@@H]2OCC[C@@H]2C)c1
",1.4537,0.8712410735609999,3.1909017806831645
"C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NNc1sc3ccccc3[n+]1C)C2=O
",1.6696,0.415323597592,4.160868574892012
"N#Cc1ccc(N2CCO[C@H](c3ccccc3Br)C2)c(F)c1
",4.0377800000000015,0.7809430391959999,2.7800484061280937
"CC(C)OCCN1CCC[C@H]1C[NH+]1CCC[C@@H]1CO
",-0.0846,0.700485864271,4.836667905876054
"C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2cccc(C)c21
",4.64452,0.601546616264,4.0970814415452335
"O=C1C[C@H](C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)C2(CCCCC2)O1
",3.5172,0.79075058852,3.224723088210782
"CC(C)(C)OC(=O)C1CCC(NC(=O)N[C@@H]2CCc3ccccc32)CC1
",3.8736,0.7800947616930001,2.7153234982123142
"O=C(Nc1ccc2[nH]nnc2c1)c1cnc([C@H]2CCCO2)s1
",2.5182,0.773335205891,3.3494967239641027
"O=C(Nc1nc(-c2cccs2)cs1)c1c(F)cccc1Cl
",4.9164,0.704788784912,2.1144713127398607
"Cc1nc2ccc3nc(NC(=O)c4cccc(Br)c4)sc3c2s1
",5.22922,0.479566179836,2.3258383743724345
"COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCCCC1
",2.5592,0.8193065568089999,2.4082496758143552
"CS[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCc2n[nH]cc2C1
",1.5046,0.879173756759,5.306507489456176
"CCC[C@@H]1CN(C(=O)c2cccc(O)c2)C[C@H]1[NH+](C)C
",0.7774,0.8681350482200001,3.9273018683599217
"N#Cc1cn[nH]c1NC(=O)c1ccc(Br)cc1F
",2.43528,0.893490955376,2.5408615798380687
"C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccc(Br)cc1
",2.8167,0.795641219857,2.2295844304316543
"FC(F)(F)c1cccc(N[C@H]2CCC[C@@H]2[C@@H]2CCC[NH2+]2)c1
",3.0118,0.872940852879,4.2420113007324245
"Cn1cnc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1
",1.893,0.640092671918,2.6549384257947306
"CC(=O)N1CC(C(=O)Nc2nc3c(s2)CCCCC3)C1
",1.8288,0.8519509991069999,2.3429635975892413
"C=CCN1C(=O)C(=C(C#N)C#N)c2cc(Cl)ccc21
",2.67336,0.468946340921,2.761840067784872
"Cc1cc(C(=O)NNC(=O)c2ccccc2I)n[nH]1
",1.39752,0.557650111661,2.263150540041208
"Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3CCC[C@@H]3O)cc2F)n1
",2.51904,0.903223108345,2.9765024172987586
"C[C@H](NC(=O)c1ccc(CNC(=O)OC(C)(C)C)o1)c1cccc(C#N)c1
",3.66698,0.8141520058670001,2.7234057479340947
"O=C(NCc1cccs1)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
",3.0807,0.621558560712,2.9543059558343034
"COc1ccc2c(c1)=[NH+][C@H](SCC(=O)N[C@@H]1N=C(c3ccccc3)CS1)[NH+]=2
",-2.2381,0.543745391679,4.758986355422597
"Cc1ccc(C)n1NC(=O)[C@@H](O)c1ccccc1
",1.90864,0.871392210491,2.7489471122958893
"Cc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)c(C)o1
",3.33644,0.8029082984839999,3.5049371480398417
"CNC(=O)c1cc(NC(=O)CCC(=O)c2ccc(C)s2)ccc1Cl
",3.67112,0.746968032294,2.090407629164844
"O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1C[C@@H]1c1ccccc1
",3.6547,0.88148785691,2.928992100299917
"Cc1csc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1
",4.8334199999999985,0.616850554704,2.6676716215157117
"O=C(Nc1cc(F)ccc1F)C(=O)N[C@H]1CCN(CC(F)(F)F)C1
",1.6561,0.648558607474,2.7573029755010925
"CCOC(=O)[C@H](C)OC(=O)c1ccccc1-c1nc2cc(C)ccc2o1
",3.91162,0.625704677436,2.5841492094873413
"CCOc1cc(-c2[nH+]c3ccccn3c2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
",4.8369,0.25305195333,3.366433074231768
"C[C@H]1[C@@H](C)SCCN1C(=O)c1cn(Cc2cccnc2)nn1
",1.6874,0.868706246969,3.4537088307546417
"CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1
",1.8487,0.753163839599,2.4727963567277342
"COc1cc([C@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC
",4.678,0.7728852457350001,3.3338358392025853
"N#Cc1cc(NC(=O)N[C@H](CN2CCCC2=O)c2ccccc2)ccc1F
",3.18258,0.839828346641,2.717775286503634
"Cc1nc2cc(F)ccc2cc1C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-]
",3.04642,0.4053017666480001,2.3035342179893377
"CN(C)C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
",1.2063,0.931933802148,1.9057843268599688
"CC[C@@H]1CCC[C@H](NC(=O)Nn2cnc3ccccc32)C1
",3.2582,0.894675165122,3.118338876021311
"C/C=C(/C)C(=O)N[C@@H](C#N)c1ccc(F)cc1F
",2.61188,0.8357366978659999,3.1064261892189657
"CCc1cccc(NC(=O)[C@@H]2CCCO2)c1
",2.3665,0.847802748936,2.2626843221874235
"O=S(=O)([N-]Cc1cc[nH+]c(N2CCN(c3ccc(F)cc3)CC2)c1)c1cccnc1
",2.624,0.6021828168760001,3.68557482849416
"CC(C)OCCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
",2.7004,0.698295811262,2.645327613640047
"CCC(CC)c1nnc(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2CC)s1
",3.4652,0.751375088837,3.3365292829704
"CCc1oc2ccccc2c1/C=C/C(=O)[C@H](C#N)c1ccc(F)cn1
",4.41898,0.620107044618,3.279323754549956
"O=C(NCc1ccccc1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F
",3.7767,0.452042787677,2.9203382624468084
"CNc1cc[nH+]cc1S(=O)(=O)[N-]c1cc(C)c(Br)cn1
",2.40242,0.910553170989,4.622062368818012
"COc1ccc(OC)c(NC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c1
",4.4287,0.670432614216,2.227606880918941
"CCOP(=O)(OCC)[C@H]1NC(=O)NC1=O
",0.418,0.543898731092,3.8375958051078904
"CC(=O)Nc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Cl
",4.3887,0.715091978019,3.4088816430470987
"CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)c(C)c1
",4.3296199999999985,0.665413718672,2.9048880414900804
"CC(C)Cn1c(S[C@@H](C)C(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3
",3.8076,0.541574879331,3.3040369509862137
"CN(C)c1cccc(C(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1
",3.4756,0.539927313303,2.1102066797629835
"CC[C@@H](C)C[C@@H](C)NC(=O)c1csc(NC(C)=O)n1
",2.656,0.8397148965469999,2.9773408165752717
"C[C@H]1CCN(C(=O)Nc2ccccc2C#Cc2ccccc2)C[C@@H]1O
",3.321,0.772141045924,3.0007383580961746
"CC1(C)CC(NC(=O)c2ccccc2[N+](=O)[O-])CC(C)(C)[NH2+]1
",1.6076,0.662250605448,3.1670075814370824
"CCn1nc(C)cc1C(=O)N1CC(OCc2cccc3ccccc23)C1
",3.40582,0.6949344178039999,2.3031573480915206
"O=C(CCCOc1ccccc1)NC1CCC([NH+]2CCCCC2)CC1
",2.3418,0.7459444553899999,3.2138005085259147
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)C[C@@H](C)[NH3+]
",-1.325,0.653635125511,5.804163838253441
"O=C(Cc1ccc(NC(=O)c2cc3c(s2)SCC3)cc1)Nc1ccccc1F
",4.9689,0.595886292696,2.3581186557737737
"CCc1cc(N2CCC(NC(N)=O)CC2)n2c(nc3ccccc32)c1C#N
",2.55868,0.746195086672,2.7138748129868726
"CCCOc1ccccc1O[C@H]1CC[C@]([NH2+]C)(C(=O)[O-])C1
",0.0886,0.7937397834919999,4.079719464646357
"O=C([C@@H]1C[C@H]1c1cc(F)ccc1F)N1CCC(O)(C(F)(F)F)CC1
",2.9841,0.825912790488,3.4167150146669485
"C[C@H](c1ccon1)N(C)C(=O)Cn1ccc2ccccc2c1=O
",2.2091,0.742657318467,2.9418676959641985
"CSc1ccc(Cl)c(C(=O)Nc2cc3c(cc2Br)OCCO3)c1
",4.8479,0.697774609449,2.247021903151348
"O=C(Nc1nccs1)c1nnsc1-c1ccccc1
",2.9139,0.7974439490340001,2.381471196271772
"NC(=O)C[C@H](NS(=O)(=O)c1cccc2nsnc12)C1CCCCC1
",1.7939,0.8122019111290001,3.1022270513799644
"COc1cccc([C@@H]2C[C@H]2C(=O)N2CCC(c3ccc(F)cc3)CC2)c1
",4.3439999999999985,0.7837914829620001,2.7637241498447316
"O=C(NCCc1ccccn1)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.852,0.687598186692,2.420480333662372
"Cc1ccc(C)c(C[S@](=O)CCCc2ccccc2)c1
",4.18494,0.747591665722,2.5439864776468277
"O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(C[C@H]2CCCO2)CC1
",2.5873,0.589014119521,2.8925104708835327
"CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1
",4.3903,0.644949422269,1.9729745658732405
"CC(C)(C)[C@@H](NC(=O)Nc1cnn(C[C@@H]2CCCO2)c1)c1cccs1
",4.0325,0.813180356752,3.341110351595633
"C[C@@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc2ccccc2c1
",2.6594,0.641017190768,2.575127527007215
"CCOC(=O)C1CCN(C(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)CC1
",2.6288,0.776907726786,2.973522944998404
"Cc1ccsc1[C@@H]1C[C@@H]1C(=O)NCc1cccc(OCC(F)F)n1
",3.51532,0.8105300803919999,3.4831470752308182
"CN(C)C(=O)SN(C(=O)c1ccccc1)c1ccccc1
",3.6632,0.7733756511159999,2.3840243244738915
"COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3ccno3)[C@H]4C2=O)c1
",1.6238,0.6802433210079999,5.060183068790104
"Cc1ccc(-c2nc(C)sc2CC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
",4.91034,0.809179078544,3.2134874879054696
"O=C(NCCCN1CCCCCC1=O)Nc1ccccc1N1CCCC1
",3.201,0.756238390457,2.0899092465486806
"C[C@@H](CCCO)NC(=O)c1ccc(-c2nnco2)cc1
",1.6274,0.843264502659,2.648026963476788
"Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1ccc(Cl)cc1
",2.1379200000000003,0.940148487659,2.586892362172049
"Cc1ccc(CC(=O)N2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc1
",2.19872,0.815870198559,2.9920954059971
"Cn1c(C(=O)NCc2nccc3ccccc23)cc(Cl)c1Cl
",3.8101,0.767446236984,2.335719138824473
"C[C@@H]([NH2+]Cc1ccc(N2CCCC2=O)cc1)c1ccccc1N(C)C
",2.704,0.875668900121,3.3849387057958933
"COc1ccc(S(=O)(=O)N(C)C(=O)CC2CCC2)cc1
",2.0325,0.8379559420909999,2.145633744109386
"CC1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc(C(=O)[O-])c(N)c23)CS1
",1.0656,0.85019204579,4.241263763649169
"O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1
",4.2864,0.644695007456,2.428022784579559
"CC(C)Oc1ccc(-c2noc(C(=O)NC[C@H](O)c3ccccc3)n2)cc1
",2.9872,0.659492910998,2.589106755035102
"CC(=O)Nc1ccc(CCNC(=O)Nc2cnc3[nH]nc(C)c3c2)cc1
",2.58892,0.5637975655799999,2.312112441646613
"C[NH+](CC(=O)NC[C@@H]1CCS(=O)(=O)C1)C1CCC(CO)CC1
",-1.3969,0.590235853047,4.392100075575393
"C[C@H](CCc1ccccc1F)C(=O)N(C)C
",2.4826,0.766899284455,2.499473013172878
"O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccccc1
",4.5248,0.7178161807719999,2.247264232561447
"COc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)C(=O)[C@H]2CCC[NH+]21
",2.4413,0.928209465307,4.107747975929072
"C[C@@H](NC(=O)N1CCC(C(N)=O)CC1)c1cccc(OC(F)F)c1
",2.2559,0.8632946889319999,2.616410000783503
"Cc1cc(OCC(=O)NOCC(N)=O)cc(C)c1Cl
",0.86874,0.77103030921,2.4304018847009883
"C=CCn1c(C)nnc1SCC(=O)c1c(C)cc(C)cc1C
",3.67278,0.450891770186,2.379507972571373
"COC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CC[C@H](C)C2
",1.9302,0.843781645389,2.671572978981775
"C=C(C)Cc1cccc(F)c1
",2.9443,0.563224407414,1.8943003362972293
"Cc1ccc(C(=O)Nc2cc(C)ccc2C)c(C)c1
",4.17258,0.821271124954,1.5522453932286595
"COc1cccc(OC)c1C(=O)NCCOc1ccccc1Cl
",3.1660000000000004,0.778445496798,1.8049482936838928
"C[C@H](CNC(=O)CCc1ccc2c(c1)OCO2)Oc1ccc(F)cc1
",3.0707,0.827886935528,2.4985908455575387
"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CN1Cc2ccc(F)cc2C1=O
",2.6802,0.807380880139,3.0356424195379503
"CCC(C)(C)[NH2+]Cc1c([O-])on[n+]1-c1ccc(OC)cc1
",0.2855,0.7942458945199999,4.052350516983894
"Cc1ccc([C@H](C)OC(=O)[C@@H](C(C)C)N2CCCC2=O)cc1
",3.24622,0.7719077359440001,3.0611466329524437
"CCc1ccc(C(=O)NCc2cccnc2)s1
",2.6355,0.8977354039569999,1.959185263159238
"CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
",3.8903,0.7770982348440001,2.3799308213859405
"O=S(=O)(Nc1ccc(Cl)c(Br)c1)N1CCCCC1
",3.2451,0.892092856919,2.1773197336842234
"COc1cc([N+](=O)[O-])cc(C(=O)Cl)c1OC(F)F
",2.5838,0.469540052943,2.4363466862210483
"CC[NH2+][C@@H](Cc1ccccn1)c1ccc(SC)cc1
",2.6706,0.816814910784,3.5157069794788414
"COCCCN1C[C@@]2(CCCN(c3noc(C4CC4)n3)C2)CCC1=O
",2.1925,0.736233477986,3.7449150703230516
"Cc1sc(Br)cc1S(=O)(=O)N(C)CCC#N
",2.3532,0.855221775917,2.7233781456780037
"Cc1cc(CS(=O)(=O)CC(=O)N2[C@@H](C)CCC[C@H]2C)on1
",1.6873200000000002,0.851324712396,3.410555641137128
"COC(=O)c1ccc(C)cc1NC(=O)NCc1cc[nH+]c(N2CCSCC2)c1
",2.4706200000000003,0.751615798999,3.1999167754318933
"NS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc4ccccc4n3)sc2c1
",3.2227,0.462600490707,2.2857158138934324
"Cc1cc(F)ccc1CC[NH2+][C@@H]1CCC[C@@H]1O
",1.15342,0.8213066832100001,4.0938642806831655
"Cn1cc(C[NH+]2CCC[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)cn1
",3.3872,0.6799102757500001,4.155654088468099
"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)C1CC=CC1
",3.6337,0.79327133121,3.4318145861506046
"CC(C)(C)c1ccc(OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1
",1.6942,0.783777081944,2.70531703275738
"Cc1cc(CCC(=O)Nc2c(C(N)=O)n[nH]c2C)ccc1Br
",2.4592400000000003,0.758281687556,2.3482018187252165
"CC(C)[C@H](CO)[NH2+][C@H](C)C(=O)NC(C)(C)C
",-0.1301,0.636288845255,4.366727135729404
"O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)CCCC2
",1.4823,0.906955723048,2.5742609715739526
"Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccccc1Cl)C(C#N)=C(N)O2
",4.7057,0.649717964512,2.967640773648068
"C[NH+](C)CCn1ccnc1[C@H]1CCCN(C(=O)CSc2ncccn2)C1
",0.3159,0.570318382723,3.7781627142291727
"Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)c1
",1.70544,0.7839566750329999,2.0820529020616387
"CCOC(=O)CCC(=O)N1CCC[C@H](c2nncn2C)C1
",0.8644,0.764578449106,2.818051254584905
"CCN(CC)C(=O)[C@@H]1CSCN1C(=O)/C=C/c1cnc(C)s1
",2.23462,0.7740824543829999,3.430446856857692
"Cc1ccc(CNC(=O)[C@H](C)n2nc(-c3ccccc3)ccc2=O)cc1
",3.09612,0.761634545722,2.377380585331045
"C[NH+](C)Cc1ccc(C(=O)N[C@H](Cn2cncn2)c2ccccc2)cc1
",1.0939,0.6794102448899999,3.300490714229173
"CCCC(CCC)S(=O)(=O)Cc1nnc(C)n1C
",2.00712,0.765815050061,2.7888750413765298
"COc1ccc(C(=O)CC(C)=O)cc1OC
",1.8656,0.566996809306,1.75639856479377
"CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Cc1cccc(Cl)c1
",0.6442,0.8522545506010001,2.6895944922448396
"COc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2c(C)noc2C)cc1
",2.9447400000000004,0.878048895663,2.8956329388494098
"COc1ccc(OC)c(/C=N/NC(=O)COc2ccc(C)cc2Br)c1
",3.3038199999999995,0.555197699974,2.0550727746381803
"Cc1nccc(N2CCC(Oc3ccc4c(c3)OCO4)(C(=O)[O-])CC2)n1
",0.68162,0.8029838534720001,3.0134350279252
"COc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)cc1
",3.8749,0.740848248031,1.8891243130997173
"C[C@@H]1CCC[C@H](C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)[C@@H]1[NH3+]
",0.0125,0.792835707494,4.3703553517326
"C[NH+](C)Cc1cccc(CNC(=O)C[C@H]2CCS(=O)(=O)C2)c1
",-0.2279,0.78472453753,3.5678551796824083
"CC(C)Oc1cccc2c1c(NC(=O)N1CC[NH+](C)CC1)nn2-c1ccc(F)cc1
",2.314,0.6924119675079999,3.3209817250458844
"CCN(CC)C(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1
",2.98512,0.7633565514339999,3.5707281498447316
"O=[S@@](CCCc1ccccc1)Cc1cccc(F)c1
",3.7072,0.7638763589380001,2.463618308150169
"O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)N1CCS(=O)(=O)CC1
",1.5105,0.657498409348,2.3951901791366232
"CC(=O)N[C@H]1CC[NH+](C2CCN(c3cccc(-c4cccc(C)c4)c3)CC2)C1
",2.4241200000000003,0.8573625385870001,3.910510478548007
"CC[S@@](=O)CCC(=O)N1[C@H]2CC[C@@H]1CN(C)C(=O)C2
",0.3668,0.7665797120710001,4.6431815563951915
"COC(=O)[C@]1(N)CC[C@H](Sc2cccc(Br)c2)C1
",2.9642,0.85768852782,3.5735870094499087
"CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
",3.4033,0.313821744861,2.9670376524740263
"CCCCCC[C@@H](C)NC(=O)c1c(F)ccc(N)c1F
",3.6357,0.577607046047,2.6457521996441304
"COC(=O)[C@@H](CNC(=O)C1C[C@H](C)O[C@H](C)C1)Cc1ccccc1C
",2.64652,0.800860292964,3.4947956568960787
"CCc1ccc([C@@H](CNC(=O)c2cnn(C)c2C2CC2)[NH+](C)C)cc1
",1.4755,0.809274440491,3.6452900930491774
"CCOCCNC(=O)N1CCN(C(=O)c2ccc(CC)cc2)CC1
",1.7529,0.813032202972,1.9249122157547247
"COc1ccc(NC(=O)[C@H](C)[NH+]2CCC(c3ccccc3)CC2)c(OC)c1
",2.4933,0.82174485654,3.420244617172965
"CC(=O)NC[C@@H]1CCCN(C(=O)N[C@H](C)COc2cccc(C)c2)C1
",2.32002,0.8307194730449999,2.8851771493049654
"CCc1cc(NC(=O)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)n(C)n1
",2.6772,0.8256707327689999,2.903961222132228
"ClC1CCC(Nc2ncnc3c2CCCCC3)CC1
",3.7074,0.643908225695,2.606431635832209
"CC(C)C(=O)NC[C@H]1CCCN(c2ccc(Cl)c(C#N)n2)C1
",2.59528,0.923012658916,2.9258158354201136
"CCN(C(=O)c1nc[nH]n1)[C@@H](C)COC
",0.3017,0.7794357338519999,3.777151011486877
"Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2
",5.09324,0.7569243630020001,3.4688583198971505
"Cc1c[nH]c(C[NH+]2CC[C@]3(CCCN(Cc4ccccc4F)C3=O)C2)n1
",1.45482,0.879128846837,4.917562605379475
"O=C(NCCc1ccco1)c1ccc(Br)nc1
",2.4096,0.88141051206,2.1340282772879675
"CC(C)c1noc(CCCC(=O)Nc2ccc(N3CCO[C@@H](C)C3)cc2)n1
",3.3795,0.786908823338,2.789581080709429
"[NH3+][C@H]1C=C[C@@H](C(=O)NC2(CC(=O)[O-])CCC2)C1
",-1.6481,0.609146360198,4.945184640214938
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCn1ccnn1
",2.1800200000000003,0.782605389721,2.2955717160837743
"C[C@H]1c2ccsc2CCN1C(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
",3.6426,0.858050816019,2.732809483459942
"CN(C)C(=O)CC[NH+]1CC[C@H](c2ccccc2)C1
",0.5371,0.841180284994,4.165471099947646
"Oc1cccc(CN2CC[NH+](Cc3ccccc3)CC2)c1
",1.2929,0.8950215628370001,3.1146346874296866
"O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cc(-c4ccccc4)no3)cc2[nH]1
",2.9053,0.577588506931,3.1671993130997187
"C[NH+](Cc1[nH]nc2c1CCCCC2)Cc1cccn1-c1ncccn1
",1.4742,0.700097540909,4.135071562813256
"C[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccn1
",3.193,0.763784798655,2.582258999043836
"COc1cccc([C@@H](C)CC(=O)[C@@H](C#N)c2ccc(F)cn2)c1
",3.5993800000000005,0.7967815747560001,3.2650006929702897
"COC(=O)c1ccc(C)c(NC(=O)/C=C/c2cnc3ccccc3n2)c1
",3.37672,0.566755741492,2.1549679510021225
"O=C(C[NH+]1CCCC1)N1CCC(c2n[nH]cc2-c2cccc(F)c2)CC1
",1.6005,0.8810655796089999,3.723068558289573
"CC(C)(C)C(=O)NNC(=O)NCc1cccc([N+]2=CCCC2)c1
",2.0717,0.5922609623399999,3.2081695806661408
"C[C@H](Oc1ccc(Br)cc1Br)C(=O)N1CCCCCC1
",4.3815,0.715726996252,2.4176383718053014
"O=C(Cn1nc2c(cc1=O)CCCCC2)NCCc1c[nH]c2ccc(Cl)cc12
",3.0058,0.641373514456,2.4844160916712106
"O=C(NCC1(O)CCSCC1)N[C@@H]1CCC[C@H](C2CC2)C1
",2.5125,0.746313130403,3.5391361269670862
"O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(c2cnc3ccccc3n2)C1
",4.3865,0.642909727936,2.6138911629348947
"Cc1csc(SCCOc2cccc(F)c2)n1
",3.76172,0.591336361512,2.1206116367856107
"CC(C)[C@@H](NC(=O)N[C@H](C)C[NH+]1C[C@H](C)C[C@@H](C)C1)c1ccccn1
",2.0272,0.7409372256640001,4.664639135156948
"CC(=O)Nc1ccc2c(c1)CCC(=O)N2CC(C)C
",2.5802,0.905530073005,2.069513736423925
"O=C(NC1=NCCS1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
",4.3878,0.699471480659,2.201170941129224
"COCCn1c(C)cc(CN2CCO[C@H](c3cccc(OC)c3)C2)c1C
",3.33344,0.7467221185840001,2.83570885975932
"CC(=O)Nc1cccc(NC(=O)Nc2ccc(C(C)=O)cc2)c1
",3.4916,0.738425476044,1.657755157589218
"C[C@H](O)CCC(=O)N[C@H](C)c1ccccn1
",1.4198,0.7998273359129999,2.807017065799334
"C=CC[C@@H]([NH2+]C1CCC(N2C(=O)CCC2=O)CC1)c1ccccc1F
",2.4665,0.635610394587,3.880034263759056
"COc1ccc([C@@H](NC(N)=O)c2cc3c(cc2OC(C)=O)OCO3)cc1
",2.1069,0.628254326386,2.7935827184441346
"Cc1cc(C)c2c(c1)N(C(=O)NC(C)C)CCC2
",3.17404,0.7990916440620001,2.2881805751284934
"Cc1cc(C)c(C(=O)NC[C@H](c2cccnc2)C(C)C)c(C)c1
",4.17646,0.8648589988869999,2.6887285581789064
"CCOC(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3cc(C)on3)CC2)C1
",1.4957200000000002,0.81330180917,2.725525283875744
"COc1ccc(F)cc1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
",3.6482,0.669054024673,1.9147802802636795
"CC(C)COCCCNC(=O)N1C[C@@H](C)c2ccccc21
",3.3824,0.800155171187,2.7978429103867306
"Cc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3cc(C)ccc3C)c2=O)cc1
",2.85092,0.690408202872,2.5949475002995595
"COc1ccc(F)cc1-c1cc(C(=O)[O-])n(C)n1
",0.5983,0.813405172883,2.5852681732446623
"C[NH+](CC1CC[NH2+]CC1)[C@@H]1CCOC2(CCCC2)C1
",-0.0337,0.76129871574,6.081157817682088
"COCC1=C[C@@H]([C@@H]2N=C3CC(C)(C)CNC(=O)[C@@H]3N2)N=N1
",0.6361,0.814080048577,5.130435681436467
"C[C@H](NC(=O)NCc1ccsc1)c1nncn1C
",1.4369999999999998,0.8872142011799998,2.9082714380877452
"O=C1NCCN(C(=O)[C@@H]2CCCOC2)[C@@H]1c1ccc(C(F)(F)F)cc1
",2.1315,0.886536036139,3.1791389075467253
"CC(C)CCN(CC(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1
",2.2601,0.8567860546960001,2.220315926837321
"COCCn1nc(C)c(NC(=O)Nc2cc(-n3cccc3)ccc2F)c1C
",3.72014,0.673947988774,2.4387617917975373
"C[C@H](Cl)c1nnc(C[C@H]2CCCCO2)o1
",2.481,0.748272243803,3.4270190779327514
"CC(C)[C@@H](C[NH2+]Cc1cc(Cl)cc(Cl)c1)N1CC[NH+](C)CC1
",0.9117,0.798233621214,4.843131346138904
"CC[C@@H]([NH3+])Cc1cc(Cl)ccc1OCc1ccc(O)cc1
",3.1876,0.848283689422,2.9862374345066787
"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)CCC(=O)[O-])C2
",0.8475,0.818714964072,4.621794266673241
"C[C@H](C(=O)N1CCCSCC1)c1ccc(Br)s1
",3.5796,0.8036775151000001,3.169988883529145
"C[C@@](O)(CNC(=O)Cc1cccc(O)c1)C1CCCC1
",1.9921,0.774658021726,2.7179787564206865
"Cc1noc(CCNC(=O)C(=O)Nc2cc(F)ccc2OC(C)C)n1
",1.60172,0.773406992806,2.326827824805406
"CSCc1ccnc(N2CCN(CC(=O)NC3CC3)CC2)c1
",1.3452,0.8665885763169999,2.2112486319120315
"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NC1CC1
",2.50984,0.889644035777,1.9866196351023893
"CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cnccn1
",0.1694,0.7670784723690001,2.6973757276805035
"COCCOc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cn1
",2.8883,0.6304855901799999,2.544580258694431
"O=C(Cn1ccc2occc2c1=O)C1CCOCC1
",1.5902,0.8488882092710001,2.6786150973706717
"NC(=O)c1ccc(N[C@@H]2C[NH+]3CCC2CC3)nn1
",-1.3355,0.653244169222,5.215381062617788
"Cc1csc(CSCc2sc(C)nc2C)n1
",3.95826,0.8119428952169999,2.766311552271409
"CCc1ccc(C(=O)Nc2cccc(F)c2C)o1
",3.5418199999999995,0.879625408251,1.945709579838068
"Cc1c(C(=O)N2CCC(n3cccc3)CC2)oc2c1C(=O)CCC2
",3.38582,0.833259042735,2.709060897635503
"CC(C)c1cc(C(=O)Nc2cccc(Cl)c2F)nn1C
",3.5883,0.917088065134,2.349364513340156
"CCOCCOc1ccc2ccccc2c1CO
",2.7474,0.7922280068,1.9126535916723864
"CC(C)[C@H](C(=O)N1CCC[NH+](Cc2cnn(C)c2)CC1)n1cncn1
",-0.4739,0.825024833485,4.552781424185016
"O=C(/C(Cl)=C/NCc1ccccn1)C(F)(F)F
",2.3828,0.8497286725650001,2.8867528694659743
"Clc1cc(Cl)cc(C[NH2+]Cc2cccc(CN3CCOCC3)c2)c1
",3.0892,0.840938729886,2.9023178589350724
"C[C@H](Sc1ccnc(C(=O)[O-])c1)[C@@H](C)O
",0.3065,0.765068731405,3.992553317646527
"C[C@H](C(=O)NCCN1CCOCC1)C1CCN(C(=O)[C@@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1
",-1.474,0.59063420584,4.084077472021498
"Cc1cccc(Nc2nc(NCC[NH+](C)C)nc(N)c2[N+](=O)[O-])c1
",0.5754199999999999,0.439904178035,3.2504509858082
"CCCNC(=O)CN(CCC)C(=O)c1cc(C)ccc1C
",2.68184,0.83560948818,1.9547513127398624
"C[C@@H](NC(=O)c1occc1Br)[C@H](C)c1ccccc1
",3.9641,0.893642176752,3.0794316387386798
"COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(F)cc3)cc2oc1=O
",3.87112,0.33206493325,2.3147197292135324
"Cn1c(C[NH+]2CCC(CS(N)(=O)=O)CC2)nnc1-c1ccccc1
",-0.4345,0.793628640016,3.6095513560262167
"CC[C@@H](C)[C@](C)(O)CNc1cc(OC)cc(F)c1[N+](=O)[O-]
",2.9515,0.591562209946,3.5247331899041505
"CCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(C)ccc21
",3.81572,0.598503619568,2.417842970301715
"CC(C)C[C@H](CNC(=O)c1cc(F)ccc1F)C(=O)[O-]
",1.1068,0.861482044303,2.9634461522324216
"COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21
",2.91758,0.420344375135,2.528800910566245
"N#Cc1cc(Cl)nc(NNC(=O)c2ccc(-n3cnc4ccccc43)nc2)c1
",3.09748,0.404684100692,2.6286383138934326
"COC(=O)[C@H]1C=CC[NH+]1Cc1nc(-c2cccc(-c3ccnc(C)n3)c2)no1
",0.99832,0.530003461867,4.187221589659119
"C[C@@H]([NH3+])CS(=O)(=O)c1cccc(F)c1
",0.2298,0.8083836511779999,3.249355797983638
"COc1ncc(C)cc1NC(=O)C(=O)N1C[C@H]2CCCC[C@@H]2C1
",1.98572,0.851272110055,3.205371332763189
"Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2)cc1
",2.47092,0.8905818307950001,1.6568093587726516
"COCCN1CCC([NH2+][C@H]2C[C@H]3CCCc4cccc2c43)CC1
",2.2255,0.90497264722,4.051308116612823
"CCC[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)C1CCCCC1
",1.5803,0.781894147131,4.070060012234361
"O=S(=O)(Cc1cccc(F)c1)N[C@@H](CO)c1ccc(Cl)cc1
",2.6321,0.8442125462800001,2.5203754823305786
"COCC[NH2+]C1CCN(c2ccc(NC(=O)c3ccc(C)cc3C)cc2)CC1
",2.73434,0.7205255646529999,2.8522450446626633
"CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3c[nH]c4ccccc34)sc2c1
",2.9676,0.48856151015,3.0226949493247464
"NC(=O)Cn1ccc(=O)c2cc(Cl)ccc21
",1.1402,0.8607562618179999,2.163509664159521
"COc1cccc(-c2cnc(C3CC[NH2+]CC3)cn2)c1
",1.5930000000000002,0.929439684034,3.2985006715322465
"CCc1cnc(C[NH+]2C[C@@H](C)C[C@@H](C)C2)o1
",1.2978,0.8464747308230001,5.125628463340896
"Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CC[C@H](C)[C@H](O)C1
",1.27862,0.864394698449,2.9945990383355863
"Brc1cnc(NCCCNc2ncccn2)nc1
",1.9432,0.798917631397,2.3712906074142666
"CCC(=O)N1CCC(Nc2cc(Cl)ccc2SC(C)C)CC1
",4.6534,0.75640102419,2.358667619481839
"C[C@@H]1CCC[NH+]1Cc1cc(F)cc(C#CCCO)c1
",1.1268,0.7943565490250001,4.6276065782645635
"CCCCn1c(-c2ccc(F)c(F)c2)nc2cc(S(N)(=O)=O)ccc21
",3.429,0.73682129177,2.1930037445378456
"O=C1O[C@@H](CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc21
",4.3041,0.59785348334,3.1149868804658727
"CC(C)C[C@@H]([NH3+])C(=O)NCCn1nc([O-])c2ccccc2c1=O
",-0.7571,0.7613812517380001,3.6830252614756103
"Fc1ccccc1C[C@@H](C[NH2+]C1CC1)c1ccccc1F
",3.0169,0.832242037622,3.4353043836592203
"C[C@@H]1CCC[C@H](N(C)C(=O)Nc2ccc(N3CCOC3=O)cc2)C1
",3.6856,0.8935511648309999,3.0611285231946184
"Cc1csc(NC(=O)CCSc2ccccn2)n1
",2.96742,0.8466667538830001,2.1935547751043423
"COc1cc2c(c(C[NH+]3CCC(NC(=O)CC4CCCC4)CC3)c1)O[C@H](C)C2
",2.2624,0.789009238224,3.965943094214501
"CCC[C@H](C)NC(=O)[C@@H](C)N1CC[NH+](Cc2ccon2)CC1
",0.0684,0.768592306524,4.465740379850706
"COC(=O)[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(C)ns2)CC1
",0.30422,0.765132385334,3.3247497123647403
"C[C@@H](CNC(=O)c1ccccc1)Nc1ccccc1
",2.917,0.853627109265,2.042916769688631
"C[C@H](CS(C)(=O)=O)[NH2+][C@@H]1CCc2c(Cl)cc(Cl)cc21
",1.9772,0.925975135805,4.299689232864864
"C[C@@H]1CCN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c2ccccc2S1
",3.0241,0.8584543277169999,3.291003705043733
"CCOc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1
",3.0127,0.818148864716,2.791129944484908
"C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1
",1.0816,0.676266884991,3.9479932640419575
"Cc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-]
",3.74922,0.420650250104,2.079899343933516
"CCc1c(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)csc1C
",3.03962,0.8485380129410001,3.8199664811565137
"CC[C@H](Cc1ccc(C)cc1)NC(=O)c1ccc2c(c1)OCC(=O)N2
",3.07702,0.86965984823,2.6144587491328384
"N#C[C@]1(NC2CC2)CCC[C@H]1CCSc1nncs1
",2.83478,0.811777868163,4.183854876632862
"CCc1nn(C)c(NC[C@H](C)C[C@H](C)O)c1[N+](=O)[O-]
",1.7096,0.58541158077,3.5783149885209724
"Cc1cccc(Nc2nc3nccc(-c4ccccn4)c3c(=O)[nH]2)c1
",3.43212,0.588978197679,2.4567159358605193
"COc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1NC(C)=O
",2.6591,0.6226052561509999,2.3125142137336656
"Cc1nnc(-c2cc(NC(=O)c3ccccc3F)c(C)s2)o1
",3.80634,0.7730737164270001,2.3227484192214973
"C[C@H]1CCCN(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)C1
",3.2361,0.651631431838,3.34500677398722
"O=C(CNCC(F)(F)F)NCc1cccc(NC(=O)N2CCCC2)c1
",2.0824,0.7321293661820001,2.16690222518763
"Cc1csc(NC(=O)C[C@@H](c2ccc(F)cc2)N2Cc3ccccc3C2=O)n1
",4.31652,0.6709382977,2.759602154043561
"CCOc1cccc2cc([C@@H](C)NC(=O)CSc3nc(C)n[nH]3)oc12
",3.22752,0.61870378279,3.1726303634340294
"COC(OC)c1csc(N2CCCC2)n1
",2.0347,0.742087086154,2.6334053907180497
"Cc1cc([N-]S(=O)(=O)c2cc(C)c(C)s2)ccc1C(N)=O
",3.16636,0.92318929031,3.5029219171354664
"O=C(NCCCNC(=O)C1CCCCC1)c1cnc2[nH]ccc2c1
",2.3793,0.712004853625,2.250302474319689
"Cc1c(C(=O)N2CC[C@@H](C(N)=O)C2)cnn1-c1ccc(F)cc1
",1.26722,0.93633108312,2.5234084688931926
"C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1ccc[nH]1
",3.01738,0.933410251368,3.128015356431828
"COc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1OC
",4.54942,0.367959932263,2.576034662419396
"CCc1nn(C)c(CC(=O)C(C)(C)N2CCOCC2)c1Br
",1.9674,0.81199653923,2.9572079929018056
"COc1cc2c3nc4n(c(=O)c3n(CC(=O)NC(C)C)c2cc1OC)CCS4
",1.9987,0.6604611136640001,2.7622057695147326
"CC(C)CN(C)C(=O)Nc1cccc(Cl)c1Oc1cccnc1
",4.647,0.827889688837,2.299617417204603
"C[C@H]1CC[C@H]([NH+]2CCN(CC3CCCCC3)CC2)C1
",1.9558,0.824071396855,4.402334417092401
"O[C@H](C[NH+]1CCC(OCc2ccc(F)cc2)CC1)c1ccc(F)cc1
",2.2623,0.841535537084,3.6062466147883083
"CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C
",4.5254,0.332859319504,2.4683305665658093
"O=C(COc1ccccc1)Nc1nnc(-c2ccc(Br)o2)o1
",3.1096,0.738678034139,2.204954847571372
"O[C@@]1(c2ccc(Cl)cc2)CSC2=[NH+]CCCN21
",0.3742,0.7909939510420001,4.249406073482049
"N#Cc1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1
",3.14328,0.791800463095,1.9939211736626967
"CCc1ocnc1C(=O)NCCn1cnnc1C(C)C
",1.3819,0.870925993503,2.9211740371496795
"O=C(NCc1nncn1C1CC1)Nc1cccc(N2CCCCC2)c1
",2.925,0.869741712604,2.3007058199490342
"C[C@@H](CCC(=O)[O-])CC[NH+]1CCCCC1
",-0.3885,0.677166019181,5.154362563349649
"COc1ccccc1-c1coc2c(C[NH+]3CCCC[C@H]3C)c(O)ccc2c1=O
",3.1315,0.720248684296,4.061903897351424
"O=C(NCC[NH+]1CCC[C@H](CO)C1)c1ccc(-c2ccccc2Cl)o1
",1.617,0.7365831653530001,4.004317204250022
"C[C@H](CCCO)NC(=O)NC[C@@H]1CCN(c2ccccc2)C1
",1.9731,0.725384874847,2.7988780615238724
"C[C@@H]1CCC[C@H](C(=O)Nc2cccc(-c3cn[nH]c3)c2)C1
",3.8415,0.870508563687,2.9170907045206818
"CC[NH+]1CCC(CC(=O)N2CCN(CCn3cccc3)CC2)CC1
",0.3372,0.832693541426,3.5019196171768314
"Cc1csc(C[S@@](=O)Cc2c(C)cccc2C)n1
",3.51726,0.8372228437029999,3.1505077276805045
"Cc1ccc(-c2ncc(C[NH+]3CCC(c4nncn4C)CC3)s2)cc1
",2.20952,0.783604411902,3.636300129748824
"CCN(CC(=O)OC)c1ncc(Br)cc1C
",2.1518200000000003,0.798555006848,2.4303810334878677
"COc1ccc(Oc2cncc(C(N)=O)n2)cc1C[NH+]1CCCC1
",0.5551,0.823300655467,3.5945043758963724
"COc1ccc(-c2n[nH]cc2C[NH+](C)Cc2nnc(C)n2C)cc1
",0.73712,0.712166127739,3.9799734314704627
"NC(=O)N1CCC(C(=O)NC2(c3ccc(Br)cc3)CCC2)CC1
",2.7352,0.841976742177,2.3572412152815256
"CC[C@@H]([NH2+]Cc1cnn(-c2ccccc2)c1)C(=O)Nc1cc(C)on1
",1.64942,0.689983661662,3.601325460942156
"Cc1cc(C)c(NC(=O)CNC(=O)N[C@H](C)CCc2ccco2)c(C)c1
",3.46386,0.694140412518,2.6734229449984035
"CC[C@@H](C)OC(=O)C(C(F)(F)F)C(F)(F)F
",3.0689,0.562831682396,3.3195734397588152
"CC(C)Oc1cccc(CN(C)Cc2cnc3ncccn23)c1
",3.1485,0.6916711020630001,2.501848164582226
"C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(OC)c1OC
",1.641,0.502671217373,3.1618481847482784
"CN(Cc1ccc(Cl)cc1Cl)Cc1ncnn1C
",2.7539,0.8611593179799999,2.3093345029149908
"FC(F)(F)c1ccc(Cl)c2[nH]ccc12
",3.8401,0.671229133316,2.4241481970281704
"O=C(Nc1cnc(N2CCOCC2)nc1)c1cc(F)ccc1Cl
",2.358,0.932447267616,2.1200069058409667
"C[C@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(Cn2cccn2)cc1
",3.4121,0.704180563374,2.772916015005901
"CCc1ccc([C@@H](C)CC(=O)O[C@H](C#N)CC)cc1
",3.5879800000000004,0.7152798327429999,3.0875150595268908
"C[C@@H](Cn1ccnc1)[NH2+][C@@H]1CCOC2(CCC2)C1
",0.9367,0.876708972361,4.994950293387018
"COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(F)c1
",4.71,0.525566003248,3.528144567633447
"Cc1cc(C)cc(C(=O)NC[C@@H](O)c2ccc(C)o2)c1
",2.66826,0.896388663274,2.5878269781989083
"N#Cc1cc(NCC(=O)NC2CC2)ccc1OCC(F)(F)F
",2.18988,0.8466383257800001,2.3237633571867584
"C[C@H]1C[C@H](NC(=O)NCCn2cccc2)C(=O)N1c1ccccc1
",1.9813,0.886888074844,3.2052642402908216
"C[C@H](SCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
",1.9232,0.9005795741249999,3.060209920070536
"C[C@@H]1CCCCN1C(=O)NCc1cn2cc(Br)ccc2n1
",3.1808,0.890478969785,2.896702845197682
"Cc1c(Br)cccc1C[NH+]1CCC(c2cnn(C)c2)CC1
",2.45352,0.903247004233,3.8122936204321687
"O=C(c1ccccc1O)N1CC[NH+](CCc2ccccc2)CC1
",0.9756,0.8965873982629999,3.0437964893917444
"C[C@H]1CN(C(=O)Nc2cccc(Cl)c2SC(F)F)C[C@H](C)O1
",4.2958,0.7924257648649999,3.260284325260135
"CCCC[NH+]1COc2c(Cl)cc3c4c(c(=O)oc3c2C1)CCC4
",2.47,0.876348834093,4.223547738998088
"CCC[C@@]1(CO)CCCN(C(=O)c2cc[nH]n2)C1
",1.4245,0.858823171012,3.5129356914814096
"C[C@H](C(=O)N[C@@H]1CC2(CCOCC2)Oc2ccccc21)n1cc(Cl)cn1
",3.2867,0.878349397022,3.880845682302553
"Cc1ccc(N[C@H](C)C(=O)NC(C)(C)C)c(C)c1
",3.01854,0.853722286151,2.3781960746526813
"Cc1csc(N2CCCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1
",2.2242,0.838809938011,2.2323884600986155
"COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1
",3.22972,0.591467342605,2.4834862428875155
"O=C(NCc1nnc2n1CCC2)N[C@@H](C[NH+]1CCCC1)c1ccccc1
",0.4435,0.7187292678280001,3.886638254688714
"CNC(=O)N(Cc1cccs1)C[C@@H]1CCCO1
",2.0685,0.8973158021590001,2.8079140797614848
"O=C(CC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",3.1433,0.7898907664820001,1.9708869891560568
"CCc1ccc([N-]C2=NC(=O)/C(=C/C(=O)OC)S2)cc1
",2.9405,0.627601911373,3.6247045316551736
"CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1C(=O)[O-]
",1.81462,0.935556718318,2.622390988853222
"O=C(c1ccccc1Cl)N1CCC[NH+](Cn2nnc3ccccc3c2=O)CC1
",0.8334,0.7203620433600001,3.5360781369495426
"O=C(COc1ccc(CO)cc1)Nc1ccc(Oc2ccccc2)cc1
",3.9887,0.653034941984,1.6535349550507041
"O=C(c1ccc2cccc(F)c2n1)N1CCC[C@@H]1CO
",1.9708,0.915534579815,2.616880404772335
"C/C=C/c1ccc(OCC(=O)NNC(=O)c2ccc(F)cc2)c(OC)c1
",2.7074,0.775150460201,2.016777645417296
"CCOC(=O)[C@H]1N=C(C)C(C(C)=O)=C1c1ccccc1
",2.4354,0.7900906320379999,3.0473934117653414
"NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
",1.261,0.652382358251,2.2453181024130067
"CCCCc1cc(NC(=O)c2ccc(Cl)c([N-]S(C)(=O)=O)c2)[nH]n1
",3.6228,0.7566642221359999,3.4078523844095985
"CC(=O)N1CCC[C@H]1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
",1.8459,0.854564298891,2.80536471880896
"Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)NC4CCCCC4)CC3=O)c2c1
",3.3162199999999995,0.8362563737819999,2.753850926248504
"C[C@H]1CC[C@@H]([NH2+][C@@H]2C[C@H](C)N(c3ccccc3)C2=O)C1
",1.9324,0.902686214086,4.426171428925521
"CN1CCO[C@H](C(=O)NCCOc2ccccc2C(C)(C)C)C1
",1.8097,0.846712647256,2.772751738123961
"CONC(=O)c1[nH]nc(C2CC2)c1Cl
",1.2317,0.754641177303,3.0651012334654184
"COC(=O)[C@]1(F)CCN(C(=O)Cc2cc(Cl)ccc2Cl)C1
",2.6495,0.795837197171,3.0266551933758183
"O=C(NN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S)c1cccc(Cl)c1
",5.4652,0.363403048099,2.2232453544360697
"Cc1ccccc1[C@@H](NC(=O)c1cnccn1)C(C)(C)C
",3.30222,0.923568422607,2.726214595860812
"CC[NH2+][C@]1(CO)CC[C@@H](Sc2ccccc2OC)C1
",1.6542,0.840841298789,4.321750168008152
"C[C@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)CCCc1ccccn1
",2.1102,0.868033262375,3.8400888785896714
"CC(C)C[NH+](C)C[C@H](O)c1ccc(C(N)=S)cc1
",0.5249,0.6720021319730001,4.124415047911446
"O=C(CCc1c(F)cccc1F)NNc1ccc(F)cc1
",3.1798,0.819587553897,1.9664712605886208
"CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]([NH+]3CCOCC3)C2)cc1
",-0.2868,0.792282229989,3.7534121619172365
"N#Cc1cccc(CNC(=O)NC2CCC([NH+]3CCCCC3)CC2)c1
",1.73748,0.7866071773280001,3.434504766208254
"CCCC1(CNC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)CC1
",0.9315,0.669036527651,4.400939911597894
"N#Cc1ccccc1-c1ccc(CNC(=O)c2ccnc(F)c2)cc1
",3.68938,0.721192581118,2.0264223900227964
"COc1cccc(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C)c1
",4.4629,0.336528111644,2.3298534293988897
"COCCn1ccc2ccc(NC(=O)N(C)CC[C@@H](C)O)cc21
",2.5223,0.822676073457,2.8567200073547316
"Cc1ccc(N2CCCN(C(=O)c3cnc[nH]3)CC2)nn1
",0.86062,0.899460165062,2.43314046784705
"CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1
",4.46,0.600096432646,2.0607216634552614
"CC(C)=CC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2
",1.1138,0.812870286723,5.425885367403837
"CCCC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1
",2.7502,0.856312579392,1.6774046758680754
"N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cccnc1Cl
",3.64698,0.787999350343,3.193891580208051
"COc1cc(C)ccc1OS(=O)(=O)CC1CCOCC1
",2.13882,0.7824757958490001,2.338765245940888
"C[C@@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)N1CC[C@H]2N=CN=C2C1)OC(C)(C)CC3
",2.9028,0.551030428033,4.595166690414011
"CNC(=O)c1cccc(CSCc2cccc([N+](=O)[O-])c2C)c1
",3.69622,0.629459879153,2.166953955666141
"CCc1ccc([C@H]([NH3+])CN2C[C@@H](CC)CC2=O)cc1
",1.7905,0.8689948076459999,3.633862988520973
"CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(OC)c2)C2=C1CCCC2=O
",4.2242,0.8118131068819999,2.7265288689080394
"COc1ccc(C)cc1N[C@H](C)C(=O)c1ccc2c(c1)CCN2C(C)=O
",3.59592,0.8146842652130001,2.6683748680753268
"CCOC(=O)c1sc2nc(COC(=O)c3ccc(I)cc3)[nH]c(=O)c2c1C
",3.43132,0.4189823086640001,2.4048121156841766
"COc1cccc(C[NH2+][C@@H]2CCC[C@@H](C)C2)c1OCc1ccccc1
",3.9163,0.801462431811,3.5278705498769973
"CCOC(=O)C1CC[NH+](C[C@H](O)c2cccc(F)c2)CC1
",0.7171,0.800844722275,3.8716121411559614
"C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nnc(C(F)(F)F)s1
",1.3417,0.556423035044,3.330338377391952
"N#CCOc1cccc(CC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
",3.95748,0.6665263080520001,2.0674135957231243
"C[C@@H](SCC1CCCCC1)C(=O)N1CCNC1=O
",2.2402,0.854111595739,3.012144741255165
"CCCN/C(S)=C(/C(=O)c1ccccc1)[n+]1ccc(C(C)(C)C)cc1
",4.21,0.338144388083,2.7460371893539013
"Cc1cc(C(=O)N2CCN(Cc3ccccc3N3CCOCC3)CC2)c(C)o1
",2.69104,0.809038101726,2.2361272027823205
"COc1ncccc1C(=O)NCc1cc2n(n1)CCC[NH+](C1CCCCC1)C2
",1.338,0.824962143643,4.0103149307790185
"CN1CCN(S(=O)(=O)c2ccccc2F)C[C@]12CCNC(=O)CC2
",0.8007,0.8658974502719999,3.5605971547839603
"CCN(Cc1ccc(C#N)cc1F)C(=O)C([NH3+])(CC)CC
",1.84658,0.874504832951,3.151649939113488
"CCOc1cccc(NC(=O)c2ccnc3ccccc23)c1
",3.8858,0.767637336728,1.692231770648295
"Cc1ccc(NC(=O)[C@H](C)Cc2c(C)noc2C)cc1C(=O)N(C)C
",3.11896,0.893117072568,2.752891850149963
"CC1(C)[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]2CCO[C@@H]21
",1.6334,0.925372973528,3.372011806717782
"C[C@H]1CN(CCCCSc2ccccc2)C[C@H](C)O1
",3.6681,0.56651457884,2.7847236878216712
"CNC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C[NH3+])CC(C)C)c1
",1.5423,0.750928352763,3.0473211419009782
"CN[C@]1(C(=O)OC)CC[C@@H](N(CC(F)(F)F)C(C)C)C1
",1.9428,0.791867314644,3.868116822636415
"COc1nc(NC[C@@H]2CN3CCCC[C@@H]3CO2)nc(N2CCCCCC2)n1
",1.9258,0.8403345186650001,3.3808655837575525
"O=C(NCc1cn2ccsc2n1)NCC1(c2ccccc2)CCCC1
",3.707,0.713258541973,2.5781460386714468
"COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC[C@@H](C)C1
",2.1132,0.869384083325,2.5643446984387896
"C[C@H]1CN(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C[C@H](C)O1
",4.2334,0.79408160718,2.6175869703972303
"COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)CC(O)=N3)cc1
",4.3922,0.603206757754,3.10824859687022
"CSC[C@H]1CCC[NH+]1Cc1cccc(-c2cnn(C)c2)c1
",1.9974,0.917166336913,4.412697766311347
"Cc1c(COc2ccccc2)cccc1NCc1ccc([S@@](C)=O)cc1
",4.92352,0.617875914872,2.5670636373060964
"CC(=O)Nc1ccc(Nc2ncnc(N3CCCC[C@@H]3C)c2[N+](=O)[O-])cc1
",3.4656,0.598547297539,2.7628488708140613
"CC(C)CCNC(=O)NC(=O)CSc1ccc(Cl)cc1
",3.304,0.7782044801029999,1.9608315995872412
"COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCC[C@H](C)C1
",2.99822,0.8587938625830001,3.9305283547951024
"COc1ccc(CCC(=O)NC[C@@H](O)c2sccc2C)cc1
",2.8475200000000003,0.818915373303,2.5508070732674053
"Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1
",3.60974,0.451798399189,2.1111991136331754
"Cc1[nH]c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc1Cc1ccccc1
",3.80552,0.624114940709,3.0847427435052728
"Cc1ccc(-c2nnc(C)c(N3CCCCC3)n2)cc1
",3.14574,0.8273435894910001,2.12014470785828
"COC(=O)[C@@H]1CN(C(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C[C@H]1C
",2.40116,0.481006908997,3.42180069514032
"O=C1N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)N1c1ccc(F)cc1
",-0.7947,0.760270713031,3.7742689852772684
"Cc1cc2c(cc1C)[C@H]([NH2+][C@@H](CO)c1cc(F)c(F)c(F)c1)CCO2
",2.84134,0.8256287815100001,4.135977655755038
"CSc1nc(C2CC2)cc(C(=O)N2CCNC(=O)C2)c1C#N
",1.12458,0.855641129791,2.810070393756744
"COc1ccc2c(c1)[C@@](O)(Cc1ccc(C)cc1)CC2
",3.38012,0.906466892898,2.6391265586184893
"CCc1nc(C(=O)N[C@H]2CCC[NH+](CC)C2)n[nH]1
",-0.8359,0.6849431073379999,4.759313633884298
"Cc1cc(C(=O)NCc2cccs2)c(C)n1-c1ccccc1
",4.08564,0.744868973045,1.9248794011428012
"CCCN(CCO)C(=O)Nc1nc(C)c(-c2ccccc2)s1
",3.35472,0.8417731754209999,2.2244764589237302
"C[NH+]1CCC(N(Cc2ccco2)C(=O)C2[C@H]3CCCC[C@@H]23)CC1
",1.7215,0.925264657193,4.549024674858475
"CCOC(=O)N/N=C/c1c(Cl)nc2sccn12
",2.1292,0.68995460792,2.7957694664559405
"C[NH2+]Cc1nc(C)ccc1O[C@@H]1CCO[C@]2(CCOC2)C1
",0.8001199999999999,0.906498357277,4.887242451354289
"COC(=O)C1CC[NH+]([C@@H](C)c2nc(-c3cccs3)no2)CC1
",1.327,0.8696445978470001,4.091582472062159
"CCC1CCC(C[NH3+])(NC(=O)N2CCC[C@@H](C)C2)CC1
",2.0088,0.821184573033,3.585907602574533
"CCC1CCC2(CC1)NC(=O)N(CC(=O)N[C@@H]1CCCC[C@@H]1C)C2=O
",2.5721,0.7640546311159999,3.5960960444001504
"CCn1ccnc(NCc2cc(Br)c3c(c2)OCO3)c1=O
",2.3665,0.916037655837,2.545326697355246
"Cc1ncc([C@@H](C)[NH2+][C@H](C)c2ccc3c(c2)CC(=O)N3)s1
",2.33172,0.911588935054,4.219180742351702
"CCCc1nc(NCc2ccc3c(c2)C[C@H](C)O3)c2cnn(C)c2n1
",3.2513,0.761552084369,2.9833004609421554
"C[C@@]1([N+](=O)[O-])C[C@H]2C=C[C@@H]1C2
",1.6178,0.328944132159,5.192105138517019
"COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3ccc4c(c3)OCO4)N2)cc1
",1.8609,0.8085959382019999,3.3776781770028093
"Cc1ccc(Cl)cc1N1C(=O)[C@H]([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)C(O)=N[C@@H]1O
",-0.86118,0.526816117771,4.981524083990778
"Cc1cc(C(=O)N[C@@H]2CCCCC2(C)C)ccc1N
",3.27582,0.788317891869,2.72359964757997
"CCc1ccc([C@@H]2C[C@H](c3cc(OC)c(OC)c(OC)c3)n3nnnc3N2)cc1
",3.4076,0.670921758898,3.4575519971015547
"Cc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccno3)CC2)cc1N1CCCC1=O
",1.71692,0.669587849422,2.624930734432491
"COc1ccc2c(c1)=C[C@@H]([C@@H]1[NH+]=C3C=CC=CN3[C@@H]1Nc1ccc(C)cc1C)C(=O)[NH+]=2
",-1.36586,0.610990440478,5.135152196348635
"NC(=O)[C@H](Nc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
",3.5774,0.622666608367,2.204475329613789
"C[C@@H]1CCC[C@@H](C)C1NC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
",1.5784,0.858065642702,3.3221247912315137
"CC[C@H]1CCCCN1C(=O)NCCc1ccccc1[N+](=O)[O-]
",3.1114,0.661941151804,2.575647519917529
"O=C(CCS(=O)(=O)Cc1ccncc1)N1CCc2ccccc21
",1.9758,0.845046373959,2.239497115631176
"Cc1ccc2nc(CCl)n([C@@H](C)CS(C)(=O)=O)c2c1
",2.68912,0.812354920566,2.9833827836746436
"Cc1cc(C)c2c(c1)=[NH+][C@@H](C(=O)NCc1ccccc1)C=2
",-0.51726,0.81132931983,3.566141306736144
"COc1ccc(C[C@@H](C#N)C(=O)[O-])cc1OC
",0.13598,0.741992672201,2.962785706271621
"CCC[C@H]([NH3+])C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",3.3936,0.762369009995,6.014151330601332
"CN(Cc1nccn1C(F)F)C(=O)c1cc(Cl)c[nH]1
",2.5319,0.938213577063,2.870604268968304
"Clc1cc(Cl)cc(C[NH+]2CCC[C@@H](Cn3ccnn3)C2)c1
",2.08,0.937645496437,4.47835123415498
"CCCN(C(=O)N1CCC(C)CC1)[C@@H]1CC[NH2+]C1
",0.8859999999999999,0.810237082298,3.982287727680504
"CC(C)(C)NC(=S)NC(=O)c1ccccc1Br
",2.8519,0.7774472556550001,2.0756604279944018
"CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl
",3.3333,0.642877192751,2.7438345457567657
"Cc1ccc(-c2n[nH]cc2C[NH2+]CCCc2ccccc2)o1
",2.6743200000000003,0.655936263387,3.388045487364272
"Cc1cc(CNC(=O)c2ccccc2C(=O)c2ccccc2)on1
",3.1440200000000003,0.723102536934,1.929379961180654
"COc1ccc(OCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
",1.6547,0.841583261705,2.9588350279252005
"O=C(CC1CCC1)Nc1ccc(Cn2cccn2)cc1
",3.0601,0.895854563609,1.9188383418105364
"N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccccn2)cs1
",3.09428,0.763668307788,2.1265633534405683
"CC1(C)OC(C)(C)/C(=C/c2ccc(Cl)cc2)C1=O
",3.8799,0.6964714589929999,2.602990425991916
"Cc1cc(NCC[NH2+]C(C)(C)C)ncc1[N+](=O)[O-]
",1.07202,0.473087563114,3.5112635029149915
"CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1
",5.0042,0.802697327493,1.7151566358322103
"O=C(Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1)c1ccc([N+](=O)[O-])cc1
",4.6686,0.370766694763,2.1457440960052767
"COc1cc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc(OC)c1
",2.38534,0.530408886458,2.29711085923746
"CCN(CC)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-]
",1.85202,0.8811895580269999,2.463909727066941
"N#Cc1ccc(/C=C/C[NH+]2CCC(n3cncn3)CC2)cc1
",1.0829799999999998,0.930079638793,3.793343712216342
"C[C@@H]1CCC[C@@H](CNC(=O)C2(O)Cc3ccccc3C2)C1
",2.4588,0.896469383646,3.271672280813241
"COc1c(F)cc(F)c(C=O)c1F
",1.925,0.669636602291,2.5913302477463827
"O=C([O-])[C@H](CCOCC(F)(F)F)c1ccccc1Br
",2.2516,0.748397795136,3.3161845936293965
"CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
",3.4194,0.5448555459800001,4.412004793403132
"C#Cc1cc(F)c(NC(=O)NC[C@@H](C)c2ccccc2OC)c(F)c1
",3.8799,0.7827599867659999,2.863381731845166
"CN1CCN(C(=O)Nc2ccc3[nH]ncc3c2)Cc2ccccc21
",3.0468,0.715646623557,2.2735561006933143
"CCNC(=O)Nc1cccc(NC(=O)[C@@H](C)NC(=O)CC2CCCCC2)c1
",3.2416,0.5800241568860001,2.492513648141996
"CCN(C(=O)CO[C@H]1CCC[C@H](C)C1)[C@@H](C)c1cccc(O)c1
",3.897,0.836584880609,3.3174641840433194
"CN(C[C@H](O)CN1CC[NH+](C)CC1)C(=O)CC1=CCCCC1
",-0.4735,0.677443352986,4.226776800314552
"Cc1noc(N)c1C(=O)OCC(=O)NC1CCCCCC1
",1.56102,0.650337161676,2.226203985490839
"Cc1cc([C@H]2OCCC[C@H]2C[NH2+]C(C)C)c(C)s1
",2.80444,0.886864303545,4.358215317142217
"O=C([C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
",3.2502,0.4723997373960001,3.0760971867597484
"C[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)CC1CCCC1
",2.9441,0.777452990752,2.5452172469646768
"C[C@H](C(=O)NNS(=O)(=O)c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
",3.1113,0.3681689023,3.2079286822251816
"C/C(=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2ccccc2c1
",3.8102,0.397483412325,2.250068491408225
"COC(=O)CNC(=O)CCN1CCO[C@@H](c2ccccc2Br)C1
",1.5017,0.759542149707,2.7459105362008844
"O=C(NC[C@@H]1CCCN(C(=O)C2=CCCCC2)C1)c1ccco1
",2.7484,0.923861588602,2.8677645430895176
"CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)S1
",3.1748,0.585167037814,2.973455171927764
"CCOc1cc(C=O)ccc1OCc1ccc(C(=O)[O-])cc1
",1.8403,0.734029092664,2.2671806772860137
"Cc1nc(C(C)(C)NCc2ccncc2)sc1C
",3.17984,0.904992454943,2.601834502914992
"O=C1C[C@@H](Nc2ccc(N3CCCCC3)cc2)C(=O)N1Cc1ccccc1
",3.4165,0.810526120698,2.4731930054935063
"O=C(NCc1ccc([C@H](O)c2cccs2)s1)c1cc(-c2ccccc2)on1
",4.4763,0.482086579534,2.8902566861166785
"CC[NH+](CC(C)C)[C@@H](C[NH3+])c1ccccc1OC
",0.539,0.744845538991,4.575289439591195
"COc1ccc(CC(=O)N(C)CCOc2cccc(Cl)c2)cc1
",3.4285,0.762837389443,1.8190990629146635
"Cc1cc(C)nc(Sc2cc(C)c(F)cc2[C@@H](C)O)n1
",3.74546,0.849931419255,2.986375276567207
"O=C(NOCc1noc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1
",3.6785,0.6756026853120001,2.524713641377076
"C[C@H]1CCCCN1C(=O)NCC1(c2ccccc2)CC1
",3.3022,0.8836534067820001,2.600918461452496
"C[C@H]1CN(c2nc([O-])c3c(n2)C[NH+](Cc2cccnc2)CC3)C[C@@H](C)O1
",-0.3,0.843046091865,4.905297785148531
"C[C@H](Nc1nn2cc(C(C)(C)C)nc2s1)C(=O)OC(C)(C)C
",3.2304,0.864203489161,3.3003060037029313
"COc1ccc([C@H](NC(=O)c2cccc(OC)n2)c2nccn2C)cc1
",2.3517,0.7374371933830001,2.6723579242083844
"COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CCCC4)no2)cc1OC
",3.9464,0.6913320320119999,2.3357336541457148
"CSc1nc2ncc([C@@H](O)[C@@H](C)O)nc2c(=O)[nH]1
",-0.1508,0.540531098934,3.7822749968910383
"CC(C)(C(=O)NNC(=O)Cc1ccc(Cl)cc1)c1cccc(C#N)c1
",2.87938,0.820698931564,2.2549923733003894
"CCOc1ccccc1C(=O)N1CCN(C(=O)[C@H](C)OC)CC1
",1.4046,0.831440816029,2.3755120746624225
"CCCn1c(=O)n(CC(=O)Nc2ncc(C)s2)c2ccccc21
",2.61662,0.7793201609010001,2.231486518535963
"O=C(CSc1nnc2n1CCN2c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
",4.8328,0.53587498239,2.374634575724615
"C[C@@H](NC(=O)C[C@H]1CSCCS1)c1cnn(C)c1
",1.836,0.922901147282,3.7252828646535288
"Cc1ccc(-c2nn(CC(=O)c3ccc(Br)cc3)c(=S)o2)cc1
",4.82641,0.453236302602,2.213245808476792
"COc1cccc([C@H](O)CNC(=O)c2ccnc(C3CC3)n2)c1
",1.826,0.855464544202,2.7010745598695247
"Cc1nc2ccc(NC(=O)N[C@H](CO)c3ccccc3)cc2s1
",3.45982,0.6720917136139999,2.4973225641729115
"C[NH+](Cc1cccc([N+](=O)[O-])c1)CC1CC[NH2+]CC1
",-0.4171,0.582139037815,4.916693040084902
"C/[NH+]=C(/NCC1([NH+](C)C)CCOCC1)N1CC[C@@H](CN2CCOCC2)C1
",-3.0098,0.370584837039,4.57665379115225
"COc1cc(C)ccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1OC
",2.01592,0.8363377674089999,2.833714635277982
"CCOC(=O)c1cc(NC(=O)Cn2ccc3cc(Br)ccc32)ccc1Cl
",4.8726,0.556310110787,2.079273114331942
"O=C(CCC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)CCCC2
",4.1132,0.751077427408,2.110332323471757
"Cc1cccc(CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1
",1.84844,0.819076119103,2.454909745621805
"COC(=O)c1cc(S(=O)(=O)NCC(C)(C)c2ccncc2)cc(F)c1F
",2.4025,0.7735444782950001,2.534801577375747
"Cc1ccccc1C(=O)NC1CC[NH+]([C@H](C)c2c(F)cccc2F)CC1
",2.81152,0.859190664353,3.5837884086443483
"CCc1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)n1C
",1.8949,0.6451923335890001,1.9651743883584505
"Cc1cc(SC(C)(C)C)ccc1NC(=O)N[C@@H](C)CCCO
",4.16812,0.661546830863,2.81035106956635
"CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(N)cc(=O)[nH]1
",-0.1625,0.351416985132,3.016531684092647
"Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(CC(N)=O)CC(N)=O)cc12
",0.94732,0.6605666671720001,2.523412656224716
"COc1ccc(OC)c([C@H](C)NC(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)c1
",4.06534,0.6132700691130001,2.594545592999532
"COc1ccc([C@@H](C)N(C)C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc1
",2.2834,0.80102537589,3.5657012267678088
"CC[C@@H](COC)Nc1ncnc2sc(C(=O)N3CCOCC3)c(C)c12
",2.3090200000000003,0.8489021533359999,3.010255932231429
"CC[C@H](C)NC(=O)c1ccc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cc1
",3.8105,0.8124762119769999,2.72682456712608
"CCOc1cc(C[NH+]2CCNC(=O)C2(C)C)cc(Br)c1OC
",1.1497,0.825951918972,4.0452048896445785
"O=C(NCc1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1
",3.5287,0.74308822514,2.2429673584105725
"Cc1cc(C)c(CSc2nnc(-c3ccccc3)n2N)c(C)c1
",3.87646,0.5655070734969999,2.133802968240106
"Cc1cc(C(=O)NNC(=O)[C@H](C)Oc2cccc(C)c2C)c2nc3n(c2n1)CCCCC3
",3.31146,0.602092767636,3.0424909671614504
"CCN(CC(C)(C)O)S(=O)(=O)C[C@H](C)CCl
",1.2839,0.71818513534,3.576816161652306
"CCCOc1ncnc(Sc2ccc(F)c(F)c2)c1N
",3.277,0.843759176489,2.489225960226604
"CCCc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N(C)C)c2)cc1
",0.9201,0.688037047272,3.1252745821887404
"C/C(=C/C(=O)N1C[C@@H](C)O[C@H](C)C1)c1ccccc1OC(F)F
",3.3271,0.782843749104,3.218804367420839
"CC(C)C[NH+]1CCC(NC(=O)NC[C@H]2CCC[C@@H](O)C2)CC1
",0.54,0.6103310990590001,4.3873532830765125
"O=C(CCCNC(=O)NC1CCC([NH+]2CCCCC2)CC1)NC1CC1
",0.7244,0.51928433294,3.4807608515612567
"CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC2CCOCC2)cs1
",3.1361,0.8088968065090001,2.572830104848276
"CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@H]3c3cccnc3)sc2c1
",3.6838,0.357014260805,3.1869131337086856
"C#CCN1CCN(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
",2.0086,0.767311962535,2.336304831962046
"CC1(C)CCC[C@@]1(O)Cc1cccc(Br)c1
",3.9328,0.8421030190150001,3.068114133680278
"CC(=O)N1CCC(C(=O)NCC(C)(C)CC(C)C)CC1
",2.4334,0.841558287878,2.2921038940851957
"Cc1cc(Cl)ccc1NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
",2.54694,0.746050447814,2.449632204870788
"CCC(CC)S(=O)(=O)/N=C(\[O-])c1ccc2ccccc2c1
",2.4651,0.628726273878,2.9762011801138666
"CC(=O)Nc1cc(F)cc(C(F)(F)F)c1
",2.8029,0.721014558805,1.9016502785672296
"Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)NCCc2cccs2)c(C)c1
",2.88604,0.8633377666940001,2.714858228508577
"O=C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1
",2.8471,0.6592026419479999,1.4384823943177059
"COc1ccc(C)cc1[C@@](C)(O)C1(C)CC1
",3.01122,0.839133548526,3.0441625352786805
"Nc1cn(C2CCOCC2)nn1
",0.2118,0.666808729239,2.923038264704541
"O[C@H](Cc1nc2ccccc2s1)Cc1ccccc1F
",3.5815,0.7757335326989999,2.493199237663582
"Cc1ccc([N-]S(=O)(=O)c2cc(Br)sc2C)cc1N
",4.10374,0.8060815511399999,3.6552435136602632
"C[C@H](NC(=O)NCCc1ccc(C(F)(F)F)cc1)c1nncn1C
",2.4368,0.877176268478,2.7193708399443413
"CCCNC(=O)C[NH2+][C@H]1C[C@@H](C)[NH+](C)C[C@@H]1C
",-1.6124,0.566736559678,5.745306989182067
"O=C(Oc1ccc2cn[nH]c2c1)c1cnn(-c2ccccc2F)c1
",3.1069,0.458600283792,2.3525207160779296
"N#C[C@@H]1COCCN1CC(=O)Nc1ccccc1Br
",1.61198,0.925404771477,2.8813289375207987
"COc1ccc2c(c1)c1ncnc(N3CCN(CCO)CC3)c1n2C
",1.2444,0.779380455742,2.4112416207920258
"NC(=O)c1ccc(C(=O)Oc2ccc(N3CCCC3=O)cc2)nc1
",1.5265,0.684459623114,2.1457685505963533
"Fc1ccc(C[NH+]2CCC[C@H]2c2nc(-c3ccc(-c4ccncc4)nc3)no2)cc1
",3.2527,0.546022350212,3.988952727691431
"Cc1csc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(Br)cc2F)n1
",4.1745199999999985,0.7102040476389999,2.8692512595247615
"FC(F)(F)c1ccc(-c2noc(C[NH+]3CCC(c4nc5ccccc5[nH]4)CC3)n2)cc1
",3.5942,0.5081787450699999,3.3414190882177834
"Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
",3.37562,0.7926154862739999,2.0240478245532287
"CC(C)CCNC(=O)Nc1ccccc1OC(C)C
",3.6414,0.802180007557,1.8353965766606135
"Cc1ccc(N2CCC[NH+](Cc3cccc(OC4CCCC4)c3)CC2)nn1
",2.40162,0.881540959068,3.775148648141995
"C[C@@H](c1ncc(C(C)(C)C)o1)[S@@](=O)Cc1ccccc1
",3.982,0.825530869701,3.5594800501781023
"CC[NH2+]C[C@@H](Cc1nc(C)cs1)Cc1ccccc1F
",2.57532,0.833212548628,3.6786034816954105
"O=C(N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)C1(c2ccccc2)CC1
",3.3411,0.794391984806,2.1761109526470843
"Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1
",4.04314,0.471549277675,2.3180448193190153
"COc1ccc(-c2ccccc2CC2(C(=O)N3CCC[C@H](C(N)=O)C3)CCOCC2)cc1
",3.4254,0.736804051682,2.9387342113086063
"CC[C@H]1c2cccn2CCN1C(=O)CCCS(N)(=O)=O
",0.8501,0.88804262434,3.100522362814294
"COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C
",3.0263,0.533959087474,2.936088533190928
"CCOC1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1
",3.5877,0.8447238573620001,2.2033084533406018
"O=c1cc(N2CCOCC2)nc2ccccn12
",0.5311,0.732181405188,2.2045367356867107
"C[C@@H](CNC(=O)[C@H]1CCC[NH+](C)C1)[NH+]1CCc2sccc2C1
",-0.8815,0.6931622487469999,5.717723582970695
"CC[C@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O
",3.47404,0.5474016913399999,2.7533934263592386
"NC(=O)c1cccnc1N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1
",2.8784,0.725617266798,2.856107513770038
"Cc1ccc2nc([C@H]3CCCN3C(=O)NCCCC(C)(C)CO)[nH]c2c1
",3.51652,0.675371872087,2.9872297152829153
"O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCCO2)NC1CCCCC1
",2.2627,0.6835827779070001,2.513364223785516
"CCC(=O)N1CCN(Cc2cccn2C)CC1
",1.0793,0.7945352242110001,2.133461774148248
"O=C(NCc1ccc2ccccc2c1)N1CCC[C@H](CO)C1
",2.7537,0.910260750386,2.3718014281061155
"CCCc1c(O)ccc2c(C(F)(F)F)noc12
",3.5047,0.860261071855,2.6011097256532665
"CCC[C@@H]1C(=O)NC(=O)C[C@H]1c1ccccc1CC
",2.7954,0.8398528270610001,3.2439265589128454
"Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)C1
",1.0566,0.866167256795,4.422543398710818
"C[C@H](CCC1=c2ccccc2=[NH+]C1)[NH+]1CCC(CO)(Cc2ccccc2)CC1
",-0.3801,0.626149810847,4.6819108031992815
"Cc1cc(C)c(CNC(=O)CCc2cc(F)ccc2F)c(=O)[nH]1
",2.51894,0.88779556795,2.2584562564903177
"Cc1ccc2ncc(C(=O)NCC(=O)NC3CCCCC3)n2c1
",1.82142,0.909876821836,2.2932453673794293
"Cc1ccc([C@@H](C)CNC(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)cc1
",2.80022,0.861435768879,3.0747936384102204
"COc1ccc(-c2nc(CSc3nnnn3-c3ccc(C)cc3)cs2)c(OC)c1
",4.40372,0.388869680441,2.3026599764662805
"Cc1cc2cc(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)oc2cc1C
",4.63544,0.705048495528,2.7069375242658715
"Cc1ccc(C(=O)C[n+]2ccsc2N)cc1
",1.80912,0.653445799684,2.5556407830406394
"COCC[C@]1(CO)CCCN(C(=O)CCc2c(C)n[nH]c2C)C1
",1.59674,0.805757407121,3.2077156804316536
"C[N+](C)(C)CC(=O)NNC(=S)[S-]
",-0.8548,0.280379494017,3.9799600229462992
"CCN(CC(=O)NC)C(=O)c1ccc(Cn2nc(C)cc2C)cc1
",1.7563400000000002,0.884968324278,2.119849587206801
"Cc1cccc([C@@H]2C(=O)NC(=O)C[C@@]23CCCC[C@@H]3C)c1
",3.32162,0.790129027184,3.994578648053348
"COc1ccc(Br)cc1CNC(=O)N[C@@H]1CCC[C@@H]1CO
",2.4179,0.758121532313,2.902458447697205
"Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)[C@H]1CCC[NH+](C)C1
",1.92132,0.899429506058,4.096659864055005
"CCn1cc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)c(C)n1
",3.56772,0.706060451449,3.280206083979553
"O=C(COc1ccccc1)NC1CCN(c2ncc3c(n2)CCOC3)CC1
",1.7133,0.8727137992649999,2.425138269530329
"CC(C)Cn1nc(C(=O)Nc2nnc(C(C)C)s2)c2ccccc2c1=O
",3.2797,0.7307025489229999,2.359106412540584
"CC(C)CN1CCn2cc(C(=O)NCc3ccc(F)cc3Cl)[nH+]c2C1
",2.4963,0.8836885761609999,3.3341231043085098
"CCOC(=O)[C@@H](CN=[N+]=[N-])Nc1ccc(F)cc1
",2.4796,0.364579338978,2.9159788046035833
"C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",3.912,0.686392733382,2.5517869392583443
"COc1ccc2c(c1)CC[C@@](C)(CCC(=O)[O-])C2=O
",1.3605,0.829325064676,3.3828576357456512
"C[C@H]([NH2+][C@H](C)C[C@H](O)c1ccccc1)c1cccnc1
",2.2182,0.8483824308869999,3.818753516177524
"COc1ccc(F)cc1C(=O)NC[C@H]1CCC[NH+](C)C1
",0.4888,0.8604498950749999,3.850616653574707
"Cc1cc(C(=O)NCC[C@@H](O)c2ccco2)c(C)o1
",2.34294,0.868725242064,2.8211581102348777
"Cc1ccc(CN2C[C@H](C)OC[C@@H]2C)cc1[N+](=O)[O-]
",2.51242,0.620664922516,3.0203692015387236
"CC1(C)CN(C(=O)C2CCN(S(C)(=O)=O)CC2)CCS1
",1.012,0.772569445582,2.7085081030837443
"CCCN(CC1CC1)C(=O)c1cccc(OC)c1F
",3.0965,0.780803696829,2.110202789678363
"COc1cc(F)cc(CNC(=O)Nc2cccc(C(N)=O)n2)c1
",1.6499,0.7854602527079999,2.154012128743066
"COc1ccc(C(=O)C(=O)Nc2cc(OC)ccn2)cc1
",1.9202,0.674841141391,1.932693685621217
"O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)[C@H]1CC=CCC1
",4.9912,0.612893384112,3.0529294617358684
"COc1cccc(F)c1[C@H](C)Nc1ccc2nnc(-c3ccccc3)n2n1
",4.1121,0.556157300314,2.7754189735857833
"C[C@@H]1CCCC[NH+]1CCCNC(=O)NCc1ccc(S(N)(=O)=O)cc1
",-0.0194,0.5224557545499999,3.928008138315956
"COc1ccc(CNC(=O)NCc2cccc(Cn3cncn3)c2)cc1F
",2.4735,0.6699212951669999,2.1464283287019263
"[NH3+]C[C@H](c1ccccc1)N1CCC(c2ccccc2)=N1
",2.0796,0.908208625112,3.164309609465945
"Cc1ccccc1OCCNC(=O)C1C[C@H](C)O[C@@H](C)C1
",2.69362,0.844858786575,2.8695046015433565
"C[C@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1
",5.6407,0.588824972098,2.6124110784936185
"COc1cccc(-c2nc(N3CCC(Cc4ccccc4)CC3)nc3nn(C)c(N)c23)c1
",4.0802,0.496655821194,2.48337613445549
"O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
",1.7176,0.625669513279,3.016722676055613
"O=C([O-])CCS(=O)(=O)Nc1ccc(-c2ccccc2)cc1
",1.2353,0.8798625721209999,2.2149064626746733
"C[C@@H](NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccc(-c2cccnc2)cc1
",4.2869,0.517750773015,2.4712270084658807
"COc1ccc(C[NH+]2CCCCC[C@H]2c2cccs2)c(OC)c1
",3.4655,0.886392355618,3.9996424517245956
"CN(CC#N)C(=O)c1cc(Cl)c2ccccc2c1O
",2.79438,0.8513220718150001,2.3333601861280684
"CCC(CC)(C(=O)c1ccc(F)cc1F)[NH+]1CCCC1
",2.385,0.823225721903,3.867900131055773
"COc1cc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)ccn1
",2.1143,0.750804696056,2.1795833356175063
"CC(=O)N1CCc2cc(NC(=O)N3C[C@H](C)CC[C@@H]3C)ccc21
",3.2479,0.850771183333,2.9955069429702883
"CS[C@H]1CCC[C@@H]1NC(=O)CCCn1ccnn1
",1.4586,0.856759561607,3.5660069857812697
"O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",-0.1759,0.6005813556390001,3.1167643811631764
"C[C@@H](C[NH2+]C[C@@H]1CC=CCC1)c1nc(-c2ccccc2)no1
",2.7598,0.8297177182850001,3.973375272005697
"C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O
",1.9758,0.6797782668350001,2.7953807896466567
"COc1cc(C)sc1C(=O)NCCS(N)(=O)=O
",0.08342000000000001,0.818323909299,2.450949658763633
"CC[C@H](C)CN(CC)C(=O)c1ccc(C(=O)[O-])s1
",1.6198,0.794166485069,3.3352165738343498
"CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1
",2.3361,0.8000308305789999,2.1349583356175064
"Cc1cccc(NC(=O)COC(=O)C(C)(C)C)c1
",2.5228200000000003,0.836109244407,1.7507481182996083
"O=C(NCc1noc(C2CCCC2)n1)c1ccc(-c2cc[nH]n2)cc1
",3.0473,0.7371721345990001,2.6223077850331915
"CC[NH+](Cc1ccc([S@@](C)=O)cc1)[C@@H]1CCN(c2ccccc2)C1=O
",1.6343,0.861168847763,4.217808840637245
"O=C([O-])[C@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)N1CCSCC1
",0.9283,0.733224442991,3.966078223809349
"CN(C)c1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1
",4.3833,0.798860836316,2.289396453360649
"Cc1ccc(OCC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c(C)c1
",3.03286,0.892225741258,1.88298972706694
"CCc1c(C)sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1C(N)=O
",3.77722,0.7915088789589999,2.6684660524241703
"COc1ccc(NC(=O)c2nnc([C@@H]3CCCN(C(=O)Nc4cc(C)ccc4C)C3)s2)cc1
",4.82734,0.53812465828,2.7670352783469383
"CC(C)CC1(CNC(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)CCCC1
",1.9759,0.648723189173,4.278994714229173
"Cc1nc([C@H](NCc2ccc(C)s2)c2ccc(Cl)cc2)no1
",4.28054,0.725788159333,2.985336318216005
"CCC[NH2+][C@H]1c2cc(C(C)C)ccc2[S@](=O)[C@H](C)[C@@H]1C
",2.9703,0.900991879311,5.0400050321643866
"Cc1cc(F)ccc1S(=O)(=O)NCc1ccc([S@](C)=O)cc1
",2.35002,0.908808800971,2.6609310434907325
"CCC(CC)(C(=O)Cc1nc2ccccc2s1)[NH+](C)C
",2.1112,0.887847261181,3.4314517394473816
"CCc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1
",3.7106,0.8629565617839999,1.803209774278324
"O=C(c1cc(Cl)ccc1Cl)N1CCC2(CC1)OCCO2
",2.9725,0.79161528743,2.679469878456546
"C[C@@H](NS(=O)(=O)c1c[nH]c2nccc(Cl)c12)[C@@H](O)Cc1ccccc1
",2.4867,0.612201681148,3.3646635229313397
"CC1(C)CC[NH+](CCCOc2ccccc2N)C1
",1.3525,0.617359703495,4.034552886051545
"CC(C)[NH+]1CCN(c2cccc(NC(=O)C[C@H](O)c3ccccc3)c2)CC1
",1.8621,0.734273788317,3.488227434355782
"CC[NH2+]Cc1cnn(-c2ccccc2F)c1C(F)(F)F
",2.1135,0.86253816134,3.277970900286542
"C[NH2+]C[C@H]1CCN(Cc2cnn(C)c2C)C1
",-0.25638,0.7897970478899999,3.7890330847292284
"CC[C@H](Nc1ncc([N+](=O)[O-])cc1Cl)c1c(C)nn(C)c1C
",3.55674,0.65519570273,3.1621137814307563
"C[C@H](Oc1ccccc1C(F)(F)F)/C([O-])=N/S(=O)(=O)C1CCCC1
",2.5039,0.59328107436,3.5323041589330453
"COc1ccc([C@H](Nc2snc(Cl)c2C#N)c2ccc(F)cc2)cc1
",5.01738,0.653725159102,2.933608694961657
"Cc1oc2ncnc(NC(=O)[C@H]3CCO[C@@H]3C)c2c1C
",2.2031400000000003,0.911356776652,3.6411045656626175
"Cc1nc(C[NH+](CCCO)CC(C)(C)C)cs1
",1.26492,0.8144859624959999,4.401349920318443
"CC[NH+](CC)[C@@H]1CCN(CCn2cnc3ccccc3c2=O)C1
",0.3955,0.857051087296,3.67611487186522
"COc1ccc(Cl)cc1NCC(=O)NCCc1cccs1
",3.1809,0.8102281824969999,1.9678036204321716
"C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CCN1CCCC1=O
",0.7074,0.8995943521269999,2.8675757345373896
"Cc1nnsc1C(=O)NCCc1nc2ccccc2[nH]1
",1.6953200000000002,0.770761400813,2.316253991677909
"Cc1cc(C[NH+]2CCC[C@H](Cn3ccnn3)C2)c(C)n1Cc1ccco1
",1.83284,0.7397615317,4.4553226842576885
"CCc1ccc(-c2csc(NC(=O)CCn3ccccc3=O)n2)cc1
",3.563,0.719013450471,2.092003159253565
"COc1cc2c(cc1OC)[C@@]1(Cc3ccc(Cl)cc3)[C@@H]3CC=CC[C@@H]3C(=O)N1CC2
",4.7759,0.635059434873,3.759208618226282
"CCCN[C@@H](c1ncccn1)c1ccc(Cl)cc1F
",3.3581,0.894744911853,2.788818681110543
"Cc1ccc(C)c([C@H](O)C2(C[NH3+])CCCCC2)c1
",2.52924,0.846802141952,3.559080035372813
"O=[N+]([O-])c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1
",3.889,0.520983771171,1.9407695110329115
"C[C@@]1(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1(Cl)Cl
",3.27728,0.6480404594960001,2.8983426084774684
"COc1cc(OC)cc(-n2nnc(C(=O)[O-])c2C(C)(C)C)c1
",0.9455,0.847288210606,2.8133627313718943
"Cn1c(CC2CC[NH2+]CC2)nc2ccccc21
",1.0892,0.834042404212,3.3726619664559414
"Cc1cc(C)c2c(Br)c(Cl)cnc2c1
",4.26754,0.668228850327,2.488696780024122
"Cc1ocnc1C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",2.33822,0.936142765829,3.4370802602779804
"CCC[NH+]1CC[C@H](CNc2ccc(Cl)cc2C#N)C1
",1.93838,0.869126435774,4.449427091085076
"CC1(C)CN(C(=O)Nc2ccc3c(c2)COC3)CC[S@]1=O
",2.0916,0.867628041142,3.5502616848326225
"O=C(Cc1ccc(NC(=O)C2(c3cccs3)CCCCC2)cc1)N1CCOCC1
",3.99,0.779519705553,2.4034127948243924
"C[C@H]1[C@H](C)CCCN1C(=O)N[C@@H]1CCN(c2ccccc2)C1=O
",2.6219,0.909082030831,3.1930955006113684
"COc1cccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(F)cc23)c1
",6.4922,0.297477944414,2.2926398336817577
"CCC[C@@H]1C[C@@H]1NC(=O)c1ccccc1OC
",2.6136,0.84609640597,2.6774690883754726
"CC/[NH+]=C(/NCc1ccc2c(c1)OCCO2)NCc1cc(C#N)ccc1F
",0.80448,0.545514614456,3.0790928257433468
"O=C(CCC1CCCC1)NNC(=O)c1nn(-c2ccccc2)cc1[O-]
",1.6773,0.814859742965,2.623693543868951
"Cc1ccc([C@@H](C)N(C)C(=O)NCC[NH+]2CCC[C@H](C)C2)cc1
",2.01222,0.8603320203270001,4.326450722504858
"Cc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nnnc3N2)cc1C
",4.08964,0.7351726256159999,3.4168956784179123
"O=C(Nc1cccc(Cl)c1)N1CCCC[C@@H]1c1cccnc1
",4.4941,0.848196804857,2.3994050338753454
"COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(C(C)C)cc3)c2c1
",3.8209,0.641746995199,2.0640461385679814
"CC(C)Oc1ccccc1CS(=O)(=O)CC(=O)Nc1ccc(F)c(F)c1
",3.3055,0.782325668995,2.1739235306337594
"C[C@@H](NC(=O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1)[C@@H]1CCCO1
",2.8353,0.8665494745360001,3.324003492310487
"Cc1nn(C)c(C)c1C[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N
",2.85992,0.670894570657,2.9665887496003887
"COc1ccccc1CNC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C
",1.66002,0.7575881238779999,2.9187007870128463
"COCCCN(C(=O)c1cc2ccccc2n1C)[C@H]1CCS(=O)(=O)C1
",1.8441,0.738615410072,2.9216778235795164
"CCc1nn(C)cc1C(=O)N(C)CCCN1CC[NH+](C)CC1
",-0.7251,0.787623654077,3.724372789721436
"CC(C)C[C@@]1(Cc2cccc(Br)c2)CCC[NH2+]1
",3.1337,0.8673486103679999,4.0623359989137615
"Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccccc3)c3ccccc32)cc1
",4.00242,0.665441697045,2.4363550386589448
"COc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(F)cc2F)C(C)C)cc1
",2.915,0.744729392711,2.3789647545698145
"CC[NH2+][C@H](C)c1ccnc(N2C[C@@H]3CCC[NH+]3C[C@@H]2C)c1
",-0.0183,0.841660584082,5.809040549512812
"Cc1cc2nc([C@@](C)(N)C(F)(F)F)[nH]c2cc1C
",2.91594,0.8177945776379999,3.24477381606021
"C#CCOC(=O)Cc1c(C)nn(-c2ccccc2)c1C
",2.20804,0.632293067426,2.2586504107760543
"Cc1nc2n(n1)[C@@H](c1ccccc1)C1=C(C[C@H](c3ccc(Cl)cc3)CC1=O)N2
",4.65562,0.66052450211,3.386296803334332
"CC(C)(C)[C@H](NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(N)=O
",2.9604,0.6442486469609999,2.359061049389398
"COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)OC3(C)C)cc1OC1CCCC1
",3.2096,0.8104842236319999,3.228094214943616
"COc1ccc(N2C(=S)N[C@@H]3C[C@@]2(C)Oc2ccc4ccccc4c23)cc1
",4.7829,0.622327642592,3.946771211594247
"CCn1cc(C[NH2+]C[C@H](c2cccs2)N2CCO[C@H](C)C2)cn1
",1.4899,0.84198411238,4.177908582608636
"CON/C=C/C([O-])=N/c1nc(SC)n(C)n1
",-0.408,0.33901012299000005,4.286172251572108
"Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)/C=C/c1ccncc1
",3.91402,0.809978283702,2.595431030759378
"COCCCNc1nc(-c2ccccc2)cs1
",3.2585,0.78370134743,1.8476133510713255
"C[C@H]1C[C@@H]([NH3+])CN(C[C@@H](C)C(N)=O)C1
",-0.9399,0.647238558194,4.398497122541249
"Cc1ccc(/C=C/C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)cc1Cl
",1.61102,0.649871955634,2.295681412540585
"COc1cc(C[NH+]2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)cc(OC)c1
",1.6766,0.8065615097740001,3.5976856814841547
"CCc1nc(CSCc2nnc(-c3ccccc3)n2C)cs1
",3.9344,0.663441882717,2.4302901841098343
"COc1ccc(/C(C)=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
",3.4194,0.462030474561,2.068538698564419
"Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
",3.3812,0.64681360534,2.7733490371496803
"CC(C)c1ccc(C(=O)Nc2[nH]ncc2/C(N)=N/O)cc1
",1.8799,0.298978651513,2.466010994437473
"CC(C)(C[NH+]1CCC[C@@H]2CCCC[C@@H]21)C(=O)NN
",0.24,0.393108361492,4.995845567830632
"CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1
",4.2546,0.762165234936,2.9901516412230467
"CCc1ccc2nc(NC(=O)NC[C@@H]3CSCCS3)sc2c1
",3.8288,0.8497606519959999,3.205147341567653
"COc1ccc(CN2CC(=O)N(C)CC2=O)cc1C(N)=S
",0.13,0.821364700263,2.4264630536305507
"C[C@H]1CCN(c2ccc([C@@H](C)[NH3+])c(O)c2)C1
",1.5413,0.8030505081999999,3.5651915413238084
"Fc1ccc(Cc2noc(-c3cccc4[nH]ccc34)n2)cc1
",3.9478,0.600828917158,2.1665420554116093
"C[C@H](SC(=S)N(C)C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
",2.1268,0.608588068132,2.9763930177665205
"Cc1cc(NC(=O)Nc2ccc(F)cc2F)no1
",2.90522,0.8569783039129999,1.9870403490688364
"CN(CCC(F)(F)F)C(=O)[C@H]1C=C[C@H]([NH3+])C1
",0.5838,0.7308393346050001,4.529437245619514
"C[C@@H](N[C@@H](c1ccccc1)c1ccco1)c1c(F)cccc1F
",4.998,0.687054858361,2.8956370347535056
"COC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)CCC(=O)N2
",1.8888,0.8170823308930001,2.6061703164206658
"C#CCOc1ccccc1C[NH+]1CCN([C@H](C)c2cccnc2)CC1
",1.5553,0.8195705891680001,3.9355058350201313
"CC(C)n1c(SCCS)n[nH]c1=O
",1.1742,0.597627696941,3.0028586511077275
"C=CCNC(=O)/C(C#N)=C\c1csc(N(CC)C(C)=O)n1
",1.72508,0.496212712028,2.896522972658889
"C/C(=N/OCC(=O)N(C)C1CC1)c1ccc(NC(=O)C2CC2)cc1
",2.3965,0.616857266971,2.262404132661347
"O=C(NCC1([NH+]2CCSCC2)CCCC1)[C@@H]1CCCC[C@H]1C(F)(F)F
",2.4158,0.786678203531,4.745075248670388
"CC[NH+]1CC[C@@H](N(C)C(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)[C@H](C)C1
",1.1222,0.779119161098,4.4989332148053025
"CC(C)Cn1cc[nH+]c(N2CC[C@H](C)[C@H]2C)c1=O
",1.5531,0.8238291599950001,4.528797445870631
"Cc1cccc(-n2nnnc2SCCOc2cccc(C#N)c2)c1
",3.0135,0.5027868638840001,2.2275314853087007
"COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(Br)c1OCC(=O)[O-]
",0.6928,0.698351143999,3.3652960325567327
"COc1ccc2c(c1)[nH]c1c([O-])n(/N=C/c3ccc(OC)c(CN4CCOCC4)c3)c(=O)nc12
",1.683,0.436933223191,3.0456452996443666
"CCOc1ccc2c(c1)[C@@H]([NH2+][C@H]1CCCN(c3cccnn3)C1)CCO2
",1.9313,0.893044681505,4.010194983011565
"Cc1ccc(-c2ccc(C(=O)Nc3cc(C(C)C)n[nH]3)c(F)c2)cc1
",4.89992,0.680583320018,2.34710398342939
"O=C(c1cccc2cc[nH]c12)N1CCC(OC[C@@H]2CCCO2)CC1
",2.9681,0.929553573189,2.8901189735009263
"CN(C)/N=C/C=C1\CC/C(=C\c2cccc(C(F)(F)F)c2)C1=O
",3.9255,0.463738327287,2.9538848279188894
"Cc1ccc([C@H](C)NC(=O)c2cn(C)nc2-c2ccccc2)o1
",3.4795199999999995,0.784759468301,2.6028392935973343
"O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])c(O)c1
",3.2917,0.625576783336,2.0572641321042444
"CC1(C)CCC[C@@H](C[NH+](Cc2cccs2)C2CC2)C1=O
",2.6908,0.881332352613,4.579624071157124
"O=C1C[C@@H]2C[C@H]1CN2C(=O)OCc1ccccc1
",1.9865,0.80429688118,3.6947763562215137
"Cc1cc(C(=O)N(Cc2ccco2)c2ccc(F)cc2F)no1
",3.70122,0.715266875223,2.4060801280034205
"Cc1c([C@@H](C)NC(=O)C[C@H]2C=CCC2)cnn1-c1ccc(F)cc1
",3.85332,0.821032022535,3.135097527719505
"Oc1cccc(-c2cccc(Cl)c2)c1
",3.7126,0.729867406391,1.5169467395382927
"CNC(=O)c1ccc(CNC(=O)C[C@H]2C[NH2+]CCO2)cc1
",-0.9853,0.6844484618350001,3.441327460582297
"C/C(=C\C(=O)NCc1nc(C)no1)C(C)(C)C
",1.98662,0.82045819409,2.823894274148248
"CC(C)Oc1ccc(NC(=O)C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
",1.5752,0.8379349773999999,2.9388082795203387
"O=C(c1ccc(O)nc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl
",4.7098,0.486380715666,2.9353899704625626
"CN1C(=O)N=C(N)C12CCSCC2
",0.6748,0.63477293388,4.1319389747743385
"Cc1ncccc1NC(=O)C(=O)NCc1cccc(NC(=O)CC(C)C)c1
",2.62952,0.680279777693,2.1394570387610976
"COc1ccc(C)cc1NC(=O)C(=O)Nc1ccc(C)cc1
",2.88924,0.849308163905,1.6542751856861262
"Cn1cc(NC(=O)Nc2nccs2)cc(Br)c1=O
",2.2483,0.88925225559,2.5146535798380683
"COC[C@@H](NC(=O)N[C@H](C)c1cc(C)oc1C)c1ccc(C)o1
",3.54576,0.8329530841699999,3.3172571146735863
"CC(C)c1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1
",3.6798,0.608252338352,3.3084895250399846
"CCc1ccc(S(=O)(=O)N[C@@H](C)CCCO)cc1N
",1.2705,0.665773842892,2.6931022406882192
"Cc1cc(C)n2nc(C(=O)Nc3cccc([S@@](C)=O)c3)nc2n1
",1.7308400000000002,0.7963264066619999,3.0128180842778067
"O=C1/C(=C/c2ccc(Cl)c(Cl)c2)C([O-])=NC(=S)N1c1ccccc1F
",3.6064,0.563246515223,2.792114781327145
"O=C(CCc1ccc(Cl)cc1Cl)NNC(=O)NCC(F)(F)F
",2.8187,0.719993484938,2.2682114927799777
"CC(C)Cn1c(SCC(=O)N2CCC[C@@H](C)C2)nc2ccc(Cl)cc2c1=O
",4.0565,0.533428780273,2.702296725065072
"COc1ccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1F
",3.3726199999999995,0.635357026919,1.9150733634305777
"COc1ccc(C[C@@H](C)[NH3+])cc1OCc1cccc(C)n1
",2.15052,0.888424647734,2.9387991033463137
"[NH3+][C@H](c1ccc(Br)s1)[C@H]1CCOC2(CCOCC2)C1
",2.7694,0.8891625871719999,4.716265919580192
"CSc1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)c1
",4.2343199999999985,0.440231898973,2.352471378624005
"NC(=O)c1ccc(NCc2cccc(Br)c2)nn1
",1.9501,0.909499661199,2.1584145210145387
"C[C@@H](c1ccccc1)n1c([S-])nnc1-c1ccc(Cl)cc1
",4.1136,0.6557394505399999,2.968372845197683
"CC(C)c1cc(N2CCC[C@@H](CN3CC[NH+](C)CC3)C2)nc(N)n1
",0.2289,0.846076949868,4.032330218800779
"Cn1cc[nH+]c1C[C@@H]1CCC[NH+](Cc2cccc(C(=O)N3CCCCC3)c2)C1
",1.5029,0.844982231644,4.7219866928486125
"CC1(C)CC[NH+]([C@H](CC(=O)[O-])C(F)(F)F)C1
",-0.6279,0.7427747847220001,5.5496097998945055
"CCc1nc(C(=O)N2C[C@H](C)S[C@@H](C)C2)n[nH]1
",1.3331,0.8742601293350001,3.7865997757731824
"C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N1CCC[C@@H](C(N)=O)C1
",1.6866,0.81152621039,2.909074092942729
"O=Cc1cccc2c1ccn2Cc1ccccc1Cl
",4.1555,0.629389117898,2.011759153314726
"CSc1sc([N-]S(=O)(=O)c2ccc(Cl)s2)nc1C
",4.28242,0.747779318307,3.8567322234801398
"CN(C)c1ccc(NC(=O)[C@H]2CCCN2c2nccs2)nc1
",2.2116,0.939221398166,2.9621846698643584
"CC(=O)N(C)c1cccc(NC(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)c1
",3.6897,0.894276352297,2.9988030738152385
"Cc1ccccc1OCCOC(=O)c1ccccc1-n1cnnn1
",2.2065200000000003,0.512221578389,2.0878158809130944
"C[C@H]1CCCC[C@H]1NC(=O)CO/N=C(/N)CN1CCc2ccccc21
",2.0328,0.472307561263,3.2332922042500223
"CCOc1ccc(/C=C/C(=O)c2cnn(-c3ccccc3)c2C)cc1OC
",4.48412,0.439180248972,2.0927111766232347
"CC1=C(CCC(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)[C@H](C)ON1
",3.746,0.5944868768680001,3.5891344101719387
"C[C@@H]1CCCN(C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)[C@H]1CO
",3.1252,0.7935485734219999,3.3965843920404364
"COc1ccc(CC(=O)N/N=C(/C)c2ccc(F)cc2)cc1
",2.9172,0.675735524342,1.7806044986259657
"CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)CCC[NH+](C)C3)CC1
",-0.3478,0.80920909458,3.8487868098045612
"C[C@@H]1CN(Cc2ccc(C(=O)N(CC#N)CC#N)cc2)C[C@@H](C)O1
",1.78516,0.77618324102,3.1798114873332017
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nccs2)cc1OC
",4.6649,0.410667624862,2.329222165140859
"C[C@H]1CN(C(=O)C2CN(C(=O)c3cnccn3)C2)C[C@@H](C)O1
",0.1844,0.798851176932,3.1613426985262136
"COc1ccc(CCNC(=O)c2cc(F)ccc2[N+](=O)[O-])cc1OC
",2.7236,0.610610463351,1.9160124401900216
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1
",2.62242,0.5736623649970001,2.8779964967894216
"Cc1cc2n(n1)C[C@@H](C[NH2+]Cc1ccc(-n3ccnc3)cc1)CN2
",1.18252,0.750232183484,4.21573024110656
"COc1cccc([C@H](CO)NC(=O)c2cccc(NC(=O)C3CC3)c2)c1
",2.5071,0.7119692050309999,2.3487721810363382
"COc1ccccc1N1CCC[C@H]([NH2+][C@@H](C)c2ccc(F)cn2)C1
",2.5227,0.914529068765,3.7552695914613903
"O=C(Nc1cccc(CNc2cc[nH+]c3cc(F)ccc23)c1)[C@H]1CCCO1
",3.5226,0.7093670560680001,3.474487260605481
"O=C(NCCC[NH+]1CCc2ccccc2C1)N1CC[NH+](C2CCCC2)CC1
",-0.1296,0.6390137803939999,4.8034540327573785
"COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1cc(C)ccc1C
",3.4070400000000003,0.643909113568,2.521603324255356
"COc1ccc([N+](=O)[O-])cc1OS(=O)(=O)c1cccc(Cl)c1
",3.0245,0.464978165533,2.0324333571867577
"C[C@H](NC(=O)c1ccc2c(c1)[C@H](NC(=O)Cc1ccccc1)CCC2)c1ccccc1
",4.9139,0.578186676841,2.713599287060392
"CC[NH2+][C@@H](C)Cc1nc2c(Cl)cccc2[nH]1
",1.7306,0.843890599966,3.848150007806153
"O=C(OCc1nc2ncc(Br)cc2[nH]1)[C@H]1CC=CCC1
",3.1199,0.681721362079,3.224498176655623
"COCC[C@@H](C)C(=O)Nc1cccc2ccccc12
",3.4509,0.8716498225820001,2.2336520144438765
"Cc1ccn2cc(C(=O)N3CC=CC3)nc2c1
",1.65472,0.700475027169,2.7534741171623764
"C[C@H](OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C(=O)N1CCCc2ccccc21
",4.1512,0.512515546007,2.629667336419299
"Cc1noc2nc(C3CCN(C(=O)c4ccncc4)CC3)cc(C(F)(F)F)c12
",3.96482,0.639424783606,2.620001118177756
"COc1ccc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1OC
",3.6731,0.612422093546,2.1200844229898284
"C[NH+](C)C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
",0.7589,0.5789033806539999,3.2116204902939915
"COc1cccc(OCC(=O)NCc2nc(C)c(C)s2)c1
",2.46374,0.8898348892129999,2.0408650024399915
"COc1ccc(-n2c(SCCC(C)C)nc3c(c2=O)SCC3)cc1OC
",4.0361,0.504727899155,2.592923693889372
"C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(C(F)(F)F)nc2)C1
",3.2185,0.7816849895110001,2.9362990711571246
"CCn1nc(C)c(NC(=O)N[C@H](C)[C@@H](O)c2ccc(Cl)cc2)c1C
",3.41684,0.75693403903,2.9974854288681296
"c1ccc2c(c1)OC[C@H]2[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
",1.7382,0.908447350207,5.266395008149512
"CCN(CC)C(=O)c1ccc(C(=O)N(CC2CC2)c2ccccc2)cc1
",4.2254,0.719836210486,2.015559942572196
"CN1/C(=C(/C#N)C2=Nc3ccccc3SC2)Nc2ccccc21
",4.16188,0.771026722078,3.0360240439267616
"C[C@@H]1C[C@](O)(Cc2ccccc2)CS1
",2.4856,0.804733525734,3.3971661691501325
"CC(C)[C@H]([NH2+]CC1CCC(C(=O)[O-])CC1)c1ccccc1
",1.5034,0.870967038783,3.918656208952571
"CC[NH+](CC)[C@H](CNC(=O)Nc1cccnc1)c1ccco1
",1.4621,0.732246443196,3.7532549995346867
"CCC[C@H](C)NC(=O)[C@@H]1CCC[NH+](CC(=O)NC(=O)NC2CC2)C1
",-0.4257,0.5265728786420001,4.33651516960496
"O=C([C@H]1CCOC1)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
",1.7266,0.907042534724,3.0861636626053564
"CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1
",2.1029,0.8416126874609999,1.8322919720805189
"CN(C)C(=O)c1nnc(C(=O)[O-])s1
",-1.3966,0.619654292611,3.3853949536287367
"Cc1n[nH]c2c1[C@@H](c1ccccc1OC(C)C)CC(=O)N2
",2.97942,0.901665031061,3.2086512545849057
"O=C([O-])c1cncc(Nc2ccc(Cl)cc2C(F)(F)F)n1
",2.2559,0.941492487342,2.8064330941163806
"Cc1ccc(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)c(Cl)c1
",3.69402,0.732481645126,2.022071491772824
"CCOCC(=O)NCC[NH+]1CCCC[C@@H]1CC
",-0.0135,0.6793206914959999,4.582258511452396
"COc1ccc(F)c(NC(=O)CNC(C)=O)c1
",0.9089,0.8339312340539999,1.715606046723499
"O=C(OCCc1cccs1)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
",2.1184,0.86778239054,4.316240842054143
"Cc1nonc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[NH+](Cc1ccccc1F)CC2
",0.71892,0.6308009807399999,4.356976121840553
"Cc1noc(CS(=O)(=O)[C@H](C)c2ccccc2F)n1
",2.19312,0.862681945326,2.97389018012435
"CC(=O)N(C[C@H]1CC[NH+](CC[NH3+])C1)C(C)C
",-1.61,0.620806817821,5.513118155407399
"C[C@@H]1CCC[C@@H](NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)[C@@H]1C
",3.4542,0.7079759997239999,3.9502653404166894
"CC(=O)N(c1ccc(C)c(C)c1)c1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1
",4.05374,0.781312111978,3.21656468830627
"C[C@H](O)CNC(=O)Cn1c(C2CCCCC2)nc2ccccc21
",2.5810000000000004,0.888786495429,2.592273613123961
"COc1ccc(N/C(=N/C(=O)c2ccc(C)c(C)c2)NCc2ccncc2)cc1
",4.1051400000000005,0.489131810343,2.2568741893618185
"COc1ccc(CCCC(=O)N2CCCN(C(N)=O)CC2)cc1F
",1.77,0.896072423116,2.070521208123198
"C[C@H](Nc1cccc(NC(=O)c2ccccc2)c1)C(=O)NC(=O)NC1CCCC1
",3.5077,0.588771265134,2.4310369451745966
"CCOC(=O)CNC(=O)[C@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1
",-1.93528,0.65921857321,4.282308090753235
"Cc1ccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2N2CCCCC2)cc1
",4.29472,0.492331118032,2.4942369216867792
"CC1CCC(NC(=O)c2cccc3[nH]ccc23)CC1
",3.4764,0.830048837802,2.031078314153888
"CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O
",3.3749,0.671060406777,3.0575244652360816
"Cc1cc(C(=O)N(C)C2CCCCC2)sc1C#CCN
",2.77142,0.846478761806,2.888702333852976
"Cc1cccc([C@H](C)CNC(=O)[C@@H]2Cc3cc(F)ccc3O2)c1
",3.35752,0.922088966852,2.8860790250708814
"Cc1ccc(N(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
",5.07982,0.500449883159,2.0877845663867376
"C[C@@H](NS(=O)(=O)Cc1ccon1)c1cccc(Cl)c1
",2.5086,0.919453500964,2.9064687053001896
"Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc4ccccc4o2)CC3)cc1
",3.39462,0.611404311613,2.9698273449625514
"Cc1cc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2cc1C
",4.01676,0.756142047281,2.19342783422648
"Cc1cc2c(cc1C)=[NH+][C@H](CN1CCN(c3cccc[nH+]3)CC1)C(=O)[NH+]=2
",-3.75106,0.596812120114,5.075667329613788
"COc1cccc(NC(=O)[C@@H]2CCCN(c3nc4ccsc4c(=O)n3Cc3ccc(C)cc3)C2)c1
",4.67842,0.407674550738,2.82577752974829
"Cc1cccc([C@@H](C)CNC(=O)C(=O)Nc2ccnn2C(C)(C)C)c1
",2.80492,0.8336750315520001,2.98704842474306
"COC(=O)c1cncc(C(=O)NC[C@@H]2CCC[NH+]2Cc2ccccc2)c1
",0.8455,0.7664117840119999,3.9205370729216535
"CCOc1ccccc1C(=O)NCC(=O)N1C[C@H]2CCCC[C@@H]2C1
",2.4637,0.9015532627,2.7641759459764397
"Cc1nc(-c2cccs2)cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3C[NH2+]C2CCOCC2)n1
",1.01662,0.7988963472849999,6.09626865775737
"C[NH+](C)[C@H]1CC[C@H](NC(=O)[C@@H]2CC23CCN(C(=O)OC(C)(C)C)CC3)C1
",1.2054,0.798702047467,4.7873926567179454
"CC[C@H]([NH2+][C@@H]1CCCn2nc(C)nc21)c1ccccc1OCC(=O)N(C)C
",1.60312,0.807974257966,4.129379278089539
"O=C(C[NH+]1CCCCC1)N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1
",0.1116,0.824578167117,3.830147246146836
"CCN(C(=O)c1ccc(OC)c(Br)c1)c1ccccc1
",4.1244,0.809570953854,1.7871913448419856
"CC[C@@H](C)Oc1cccc(NC(=O)NCc2ccc(F)cc2)c1
",4.3247,0.798708028894,2.248835743301477
"O=C(NCc1cccnc1-n1cccn1)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.6314,0.714457828232,3.4020788649139844
"C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)c1ccco1)c1ccc(F)cc1
",3.2908,0.909781159955,2.7299606224515376
"Nc1c(C(=O)N2CCCCCC2)sc(=S)n1-c1ccccc1F
",4.00579,0.8025456662989999,2.3278557493051952
"Cn1cc(C[NH+](C)C[C@@H]2CCOC2)c(-c2ccncc2)n1
",0.5333,0.88967751371,4.199537362780452
"Cc1nnc(-c2cccc(C(=O)N[C@H]3CCC[C@H](C(=O)NC(C)C)C3)c2)o1
",2.85822,0.837149980164,2.9944519501543163
"C[C@H](c1ccccc1Cl)N(C)C(=O)c1cccc(C[S@@](C)=O)c1
",4.0517,0.7863697660660001,2.9682263454428166
"CCS[C@H]1CC[C@H](NC(=O)NCC[C@H](O)c2ccccc2)C1
",3.0835,0.713952307366,3.323276751772726
"CN(CC(F)(F)F)C(=O)COc1ccc(C(N)=O)cc1
",1.185,0.895783513893,2.0646559985844704
"O=[N+]([O-])c1cc(S(=O)(=O)[N-]/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)ccc1Cl
",5.2589,0.192967215797,3.137876366233637
"Cc1ccc2c(c1)N(C)C(=O)[C@@](C)(C(=O)N1CCc3ccccc3C1)O2
",2.69382,0.740027642173,2.8797645941027237
"CC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(OC)cc1
",2.5017,0.763695380072,3.873426153431304
"O=S1(=O)CC[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C1
",-0.3342,0.84524698295,3.913522934781096
"Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC[C@H]1CCCO1
",3.28162,0.8152645081100001,2.804262216088418
"COc1cccc(NC(=O)C[NH+](C)Cc2cnn(C)c2)c1
",0.0821,0.8132412327799999,3.5200747226422706
"Cn1nc2c(cc1=O)CN(C(=O)CCSc1ccccc1Cl)CC2
",2.5008,0.7821613841220001,2.533517871863321
"COCCn1ccc2ccc(NC(=O)c3ncccc3OC(C)C)cc21
",3.7222,0.683011029666,2.334004333538504
"C#Cc1cccc(NC(=O)OC(C)(C)C)c1
",3.0149,0.7263358469660001,2.0351377418957366
"Cc1cc(C)nc(N/C=C2\C(=O)c3c(sc(C)c3C)N(C)S2(=O)=O)n1
",2.68758,0.804533536998,3.243520811377561
"Cc1cc(=O)n2c(CCNC(=O)CCc3ccccc3)csc2[nH+]1
",1.77502,0.747375863418,3.1601284561639313
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(Cl)=CC[C@@H]1C(=O)[O-]
",1.74052,0.66888648994,3.56798210581148
"CC(C)Oc1ccc(CCNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1
",2.725,0.8446529594600001,2.922496841032654
"COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(NC(=O)Nc2cccc(C)c2)n1
",4.24372,0.409051055697,2.158224819319013
"CC[NH2+]CCS(=O)(=O)NCc1c(C)nn(C)c1C
",-0.96036,0.660245815397,3.5498048490688374
"CNC(=O)NC(=O)CSc1cc(-c2ccccc2)c2c(OC)cc(OC)cc2n1
",3.4667,0.590936023592,2.3856523511647527
"C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1
",2.897,0.90276271037,2.394203494528288
"CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1
",1.7811,0.839013481189,4.154576969389062
"CC[C@@H](NC(=O)CCC(=O)c1cccs1)c1nc(C)n[nH]1
",2.40502,0.7690714635189999,3.1939320890047216
"O=C([C@H]1CCCN(c2[nH+]ccc3sccc23)C1)N1CCN(c2ccc(F)cc2)CC1
",3.4197,0.632568451253,3.484791788972234
"CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)CCCn1cncn1)c1ccccc1O2
",2.4695,0.7882296686049999,3.917716878096975
"Cc1ccc(NC(=O)CO/N=C(\N)c2cccc(NC(=O)C3CC3)c2)cc1C
",2.92754,0.386564492503,2.14873062158574
"CN(C(=O)C1(c2cccc(C(F)(F)F)c2)CC1)c1ccc(S(C)(=O)=O)cc1
",3.8035,0.7645778633529999,2.414872115684176
"O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CCCCC1
",2.0768,0.749121484808,1.9583243634364236
"C[C@@H]1C[NH+](CC(=O)C2CC2)C[C@@H]1C
",0.1362,0.675590874851,5.284020397342049
"O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(CCCc3ccccc3)C[C@H]12
",1.8731,0.841617361551,2.8627048917229097
"CCc1nn(C)c(OC)c1CNC(=O)c1cc(C)nc2cc(F)ccc12
",2.91682,0.756580873877,2.5083371817713527
"Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1
",0.40372,0.7499454780329999,4.364386978967241
"C[C@@H](C(=O)N1CCOCC1)N1CC[NH+](CCCC[NH3+])CC1
",-2.5437,0.56086209948,4.636118999043836
"O=C(c1ccc(F)nc1)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
",3.1876,0.6559828110779999,3.1606264851864765
"CCOc1ccccc1CCNC(=O)[C@@H]1CCCCN1C(=O)CC
",2.5351,0.833192985096,2.4278175491175222
"O=C(Nc1nnc(-c2ccc(Br)cc2)s1)C1CC1
",3.3161,0.925488287019,1.9621493626435007
"Cc1nn(C)c(Oc2cccnc2)c1CN1CCC[C@@H]([NH+](C)C)C1
",1.02472,0.901703390852,3.798792435995349
"COCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2c1=O
",3.3808,0.458001134079,2.0899369932320564
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1
",0.46828,0.5368994646890001,3.4557068221152143
"S=C1[NH+]=N[C@H](c2ccc(Cl)cc2Cl)N1/N=C/C=C/c1ccco1
",3.4175,0.652954998674,4.19365473200508
"COC(=O)c1cc(NC(=O)N2CCC[C@H]3CCC[C@H]32)ccc1C
",3.5780199999999995,0.827657822951,2.794700800218811
"CCCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(CC)cc2)C(C#N)=C(N)O3)cc1
",4.64608,0.600048592161,2.9436978549992308
"Cc1ccc(O[C@H](C)CNC(=O)N2CCC[C@@H](CCO)C2)cc1
",2.56632,0.844795795046,2.8952750014022417
"C[C@@]1(C(=O)NNC(=O)Cc2ccc3ccccc3c2)CC1(Cl)Cl
",3.1136,0.65098768068,2.7370186680690165
"C[C@@H]1CCCN(C(=O)C2CC[NH+](CCCSCc3ccccc3)CC2)C1
",2.8633,0.735859306954,3.7264459207069054
"CC(C)(C)C(=O)N1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
",2.317,0.663864181664,2.082551147185285
"COc1ccc(S[C@H](C)C(=O)N(C[C@H]2CCCO2)c2ccncc2)cc1
",3.783,0.6717214224879999,3.0815044575370383
"CNS(=O)(=O)c1ccc(NC[C@H]2CN(C)CCO2)c(N)c1
",-0.0806,0.677879278168,2.932713269600864
"CCC[NH+]1CC2(CC[NH+](CCc3ccccc3)CC2)C[C@H]1C(=O)[O-]
",-1.2887,0.7197685662630001,5.897024167397473
"CC[C@H](C(=O)NC1CC[NH+](C)CC1)c1ccccc1
",0.9735,0.843913357851,3.689718681110543
"COC[C@H](C)NC(=O)NC(=O)CSc1cccc(F)c1
",1.7785,0.791617048298,2.5719164886884176
"Cc1ccn2c(C[C@@H](C[NH3+])CC(C)C)nnc2c1
",1.48442,0.8783501576620001,3.648786496911273
"O=C1CC2(CCCC2)C(=O)N1CN1CCc2ccccc2C1
",2.3215,0.787919720731,2.876636524259961
"CN(C)C(=O)Cn1cc(NC(=O)CCOc2cccc(Br)c2)cn1
",2.1414,0.782450649553,2.229578383783359
"COc1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccc(F)cc23)c(OC)c1
",3.9982,0.35465090327,2.3465238649873967
"N#Cc1ccccc1N1CCN([C@H]2CCN(c3ccccc3F)C2=O)CC1
",2.62488,0.837531383742,2.7750532931124106
"CNc1nc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](c3ccccc3C)C2)cs1
",1.09892,0.909406804845,3.5031377789520306
"Cc1nn(Cc2ccc(C(=O)N[C@H]3C[C@@H]3C)cc2)c(C)c1[N+](=O)[O-]
",2.59464,0.672739261655,2.888028387448012
"COc1ccc(OC)c(NC(=O)N(CCC#N)C2CCCCC2)c1
",3.78408,0.8346985045759999,2.1973821252569863
"O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.0834,0.61090338842,2.585673411455605
"CC/C=C1\SC(/C(=C/CC)C(=O)c2ccccc2)=NC1=O
",4.1715,0.5816627855709999,2.993682212348729
"C[C@H](Cn1cncn1)[NH2+]Cc1ccc([S@@](C)=O)cc1
",0.1676,0.840456188353,4.307734783392768
"CC(C)C[NH+]1CCN([C@@H]2CC[C@@](C#N)(NC(C)C)C2)CC1
",0.65578,0.796482874024,5.009175437311914
"CC(C)(C)c1ncc(NC(=O)c2ccccc2Cn2cncn2)cn1
",2.6662,0.788409295768,2.4220336847140214
"Cc1nc(C(C)(C)NC(=O)NC[C@@H]2CCO[C@@H]2C(C)(C)C)sc1C
",3.74544,0.841369189913,3.877738916294167
"Cc1cccc(CNC(=O)[C@]2(C)Cn3cnc(C(=O)N4CCCC4)c3C(=O)N2C2CC2)c1
",2.12082,0.782393220811,3.1724848133152963
"O=C(NCc1ccco1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
",1.5746,0.770492275136,3.22637874271156
"COc1ccc(N(C)Cc2cc(=O)n3c(C)csc3[nH+]2)cc1OC
",2.13712,0.712753503107,3.376364376894725
"C=C(C)CSCC(=O)Nc1c(C)n[nH]c1C
",2.27434,0.776490808521,2.6240951658671157
"COc1ccc2c(C)c(CCC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1C
",3.2008400000000004,0.59097915605,2.713167992440584
"O[C@@]1(c2ccc(Cl)c(Cl)c2)C[n+]2ccccc2N1Cc1ccccc1
",4.1464,0.672967685732,3.118811999403693
"Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1Cl
",4.7859099999999986,0.453691037807,2.443846138567981
"CCCNC(=O)[C@@H]1CCCN(C(=O)N[C@H](C)c2ccc(C)c(F)c2)C1
",3.14292,0.846136150224,2.7960692945510246
"COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC
",2.336,0.8568723140710001,2.7546319681604667
"CN(C)C(=O)N1C/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1
",0.4469,0.660491031776,3.226352476661672
"CC(C)(C)OC(=O)N1CCC[C@@H](COCc2nc(-c3ccccn3)no2)C1
",3.2953,0.7791718020039999,2.896146115674464
"O=C(Cc1ccc(Cl)cc1)NCCc1cccc(Cl)c1
",3.8948,0.862473491058,1.595153042354999
"CS(=O)(=O)CCCSc1nnc(-c2ccccc2)c2ccccc12
",3.8236,0.479727153911,2.21362745281945
"COC(=O)N1CCc2nc(NC(=O)c3cc(OC)cc(OC)c3)sc2C1
",2.5371,0.8791146232260001,2.3270680563762003
"CO[C@H](CNC(=O)Cn1c(=O)[nH]c2ccccc21)c1ccc(F)cc1
",1.9726,0.722319843245,2.67864249777856
"CC(C)c1ocnc1CS(=O)(=O)[C@@H](C)C(=O)NCC1CCCCC1
",2.7978,0.8061756042120001,3.3309470637205667
"O=C(Nc1cc(F)ccc1F)c1ccc(=O)n(Cc2ccccc2F)c1
",3.5662,0.756480465852,2.0186004062181397
"CSCCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1noc(C)n1
",3.38022,0.767894057664,2.9185988846817987
"Cc1cc([N+](=O)[O-])c(C)cc1C#N
",2.08332,0.487640143105,2.270160564488464
"O=C(CC[C@H]1COc2ccccc2O1)NCc1ccco1
",2.516,0.91632156936,2.6068082298130677
"COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(C)cc1C
",3.58972,0.889432393116,2.3413141965876982
"Cc1cccc(N2CCN(C[C@@H](O)C3=CC4=CC=N[C@@H]4C=C3)CC2)c1C
",2.66194,0.904875387752,3.8512859959985777
"O=C([O-])Cn1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21
",1.7714,0.565705432216,3.288974087702435
"COC(=O)CNS(=O)(=O)Nc1ccccc1C(F)(F)F
",1.1247,0.808498805512,2.310263255478521
"Cc1noc(CNc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)n1
",3.11022,0.702771144551,2.2717892754474893
"C[C@H]1CCCN(C(=O)/C=C/c2ccc3ccccc3n2)C1
",3.5065,0.770855434731,2.5962760734448445
"Cn1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)n1
",1.4511,0.787784303448,2.4444233550633867
"Cc1nc(C)c(/C([O-])=N/S(=O)(=O)Cc2ccccc2)s1
",1.39684,0.637751170692,2.899021809377452
"O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C\c1ccccc1O
",4.3379,0.6049459329060001,2.3358656411298
"C[C@H](CNc1nnc(Cl)cc1C(N)=O)c1nc(-c2ccccc2)no1
",2.4945,0.6932487676479999,3.038800460942156
"CSC[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1
",2.9771,0.847301769904,3.141591969537565
"COc1ccc2c(c1)C1=NC(=S)N(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)C(=O)C1=N2
",4.13612,0.5151492311,2.658998062789328
"C[C@H]1CC[C@@](C#N)([C@]2(O)CCC[C@@H]2S(C)(=O)=O)C1
",1.64458,0.834885703422,4.531129662764863
"Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)[O-])cc1
",1.87984,0.7431722189650001,2.4943602437144734
"C[C@H](OC(=O)c1occc1Br)c1nc2ccccc2n1C
",3.8468,0.653017722126,2.9960705505431835
"Cc1cc(CN(C)C(=O)NC[C@@H](C)[NH+]2CCc3ccccc3C2)no1
",1.15412,0.8670192092260001,4.190486082906577
"Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(Cl)c(Cl)c2)[n+]2ccc(C(C)(C)C)cc2)cc1C
",6.8632399999999985,0.186919244754,3.0548551110962023
"O=C(NCc1cccs1)c1cccc(-n2cccn2)n1
",2.2588,0.800878385837,2.252250084830811
"C[C@H](O)C[NH+](Cc1cc2ccccc2[nH]c1=O)C1CCCCC1
",1.6265,0.792032917309,4.0737097620262315
"CC(C)n1nccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
",3.2181,0.857166732551,2.728246781912821
"CC(=O)N[C@H](CO)C(=O)c1ccc(N)cc1
",-0.0515,0.506227963257,2.496903424621894
"COC(=O)[C@H](NC(=O)c1cccc(C)n1)c1ccc(F)cc1F
",2.31232,0.8792507089820001,2.6636054812558303
"CC(C)CC(C)(C)CNC(=O)[C@H](C)NC(=O)C(C)(C)C
",2.7257,0.7837931578,2.9331117893877203
"C[C@@H](CC(=O)Nc1cccc(F)c1)[NH2+][C@H]1CCN(CC(F)(F)F)C1=O
",1.2694,0.757538358833,3.9377498965577136
"O=C(Nc1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CCSc2ccc(F)cc21
",4.4243,0.7037862105570001,2.781942438964132
"COc1cccc(OC)c1OC1CC[NH+]([C@H](C)CC#N)CC1
",1.43208,0.8725634571109999,3.984189951679316
"Cn1cnc2cc(OC(=O)C3c4ccccc4Oc4ccccc43)ccc21
",4.4165,0.377262657087,2.424940567485539
"CCc1ccc(C(=O)[C@H](C)Sc2nnc([C@H]3CCS(=O)(=O)C3)n2C)cc1
",2.6431,0.55233981206,3.1890204575370387
"CCc1noc([C@@H](C)[S@@](=O)c2ccc(Cl)c(Cl)c2)n1
",3.8076,0.833475631078,3.62294582875766
"CCOc1cccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1
",3.7544,0.763938663934,1.8150104057999723
"Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@H](C(N)=O)c4ccccc4)n23)cc1
",3.68782,0.332626614429,2.8306524726271953
"Cc1ccc(C)n1C1CCCC1
",3.22004,0.589526466021,2.1935379414983363
"CC(=O)N1CCC(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
",1.4667,0.833851344904,2.3699101048482767
"CN(C(=O)CSc1ccc(N)c(Cl)c1)[C@H]1CCS(=O)(=O)C1
",1.6598,0.66628604796,2.9612357601774395
"Clc1cccc(Cl)c1N[C@@H]1CCO[C@@]2(CCOC2)C1
",3.7434,0.876331572465,3.8748477377620096
"OCCOc1cccc(C[NH+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)c1
",2.0277,0.6726270298170001,3.898015968372939
"O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccco1
",3.176,0.8051502317839999,3.1419625842570547
"CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccnc1N1CCOCC1
",1.8302,0.824934830521,2.8248362382101546
"CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CC[C@H](C)C[C@H]2c2ccco2)CC1
",1.32788,0.855075358074,4.773863174319473
"COC(=O)Nc1cc2oc3ccccc3c2cc1OC
",3.7729,0.747397755442,1.9746931233266607
"Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccccc1-c1ccccc1
",5.11252,0.427426123419,1.994137549756246
"O=C([O-])[C@@H](CCCCO)c1cccc(Cl)c1
",1.3361,0.773321938088,2.9854116861278315
"CC(C)[NH2+]C[C@@H](C)[C@@H](C)N(C)[C@@H](C)c1cccc(Cl)c1
",3.3292,0.803383542084,4.239745159291112
"O=C([O-])/C=C/c1cc(F)cc(CSc2ccncc2)c1
",2.2761,0.6266467343,2.7997465646222075
"C[C@@H](c1ccco1)[NH+](Cc1ncc(-c2ccccc2)o1)C1CC1
",3.2431,0.7478399746459999,3.996765758268797
"CCC(CC)([NH2+]C[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccc(Cl)cc1
",2.5903,0.796122643477,3.7245701406436416
"CC[C@H](N[C@@H](C)c1nc2ccccc2n1C(F)F)c1ccncc1
",4.6283,0.6847580795170001,3.1913536363167907
"NS(=O)(=O)CCCC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
",1.962,0.849150276147,2.852205481255829
"C[C@H]1CC[C@]1(C[NH3+])c1ccc(F)cc1Cl
",2.3887,0.8056773205619999,3.9036454752450256
"O=C(NCc1ccc(F)cc1F)C1CCN(S(=O)(=O)[C@@H]2C=C[C@H]([C@@H]3C=CN=N3)O2)CC1
",2.252,0.67085514965,4.310067013273283
"Cc1cccc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)c1C
",3.41454,0.735290215407,1.9964215525548847
"Oc1cccc(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)c1
",3.5669,0.884984179019,2.460308760317046
"CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1
",4.6952,0.567428766967,3.0787625778559398
"CC(C)(C)[S@@](=O)CCNC(=O)N[C@H]1CCc2c(O)cccc21
",2.2259,0.796554245274,3.4687635560293666
"C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[NH+]1C1Cc2ccccc2C1
",0.1278,0.7020903477529999,4.502055176871759
"CCc1ccccc1NC(=O)CNC(=O)CSc1nc2ccccc2o1
",3.2372,0.614886080338,2.065320566386738
"CC(C)C[C@@H](NC(=O)c1cc[nH]c1)C(=O)Nc1nccs1
",2.2544,0.7664452212080001,2.9194285687961177
"Cc1cc2nc(C(C)C)[nH]c2cc1C
",3.30314,0.7176816178550001,2.1570996140322194
"COc1cccc(CNC(=O)c2n[nH]c3ccccc23)c1
",2.5015,0.7709007678550001,1.8277185258546176
"Cc1cccc(-c2nc3nc(C)c(CC(=O)NC(C)C)c(C)n3n2)c1
",2.78366,0.7896919457870001,2.3267134435345014
"C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)Cc1noc(-c2ccsc2)n1
",2.1602,0.839807898468,3.086475015180871
"CC(C)N(C[C@@H]1C[C@H]1C)C(=O)NC[C@@H]1C[NH+](C)CCN1C
",-0.1089,0.766374283811,4.879964450611713
"O=C(Nc1cccc(CO)c1)c1ccc(F)c(F)c1F
",2.8485,0.843735546957,1.9076346765103176
"C[C@H](NC(=O)NCc1cc(F)ccc1Br)c1nncn1C
",2.2771,0.8847488687980001,2.814443243075667
"O=C(N[C@H]1CCN(c2ccccc2)C1=O)N1CCN(C(=O)c2ccoc2)CC1
",1.5525,0.880847448372,2.7903995044709102
"C/C(=N\NC(=O)c1ccc(C)o1)c1cccnc1
",2.13702,0.665370879107,2.207915878480604
"CC[C@H](OC(=O)[C@@H]1COCCO1)c1cc(C)ccc1OC
",2.41332,0.780702763106,3.2195447579970735
"Cc1cccc(OC[C@@H](C)NC(=O)c2ccc(C)[nH]c2=O)c1
",2.1890400000000003,0.8915738148129999,2.5654390384465953
"CC(C)[NH+]1CCC[C@@H](CNC(=O)c2ccccc2S(=O)(=O)C(C)C)C1
",1.3018,0.80544937518,4.009352837734184
"CCc1oc(C(=O)NC[C@](C)(O)c2ccc(F)cc2)cc1C
",2.92702,0.8846706339920001,2.9623179665676536
"C=CCn1c(SCC(=O)c2ccc(O)cc2O)nc2ccccc21
",3.6085,0.396907291387,2.271108822089566
"Cc1cc(C(=O)N2CCC[NH+](Cc3ncc(C(C)(C)C)o3)CC2)no1
",1.19952,0.913802042226,4.191148592810286
"O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2)c1cc(-c2ccccc2)on1
",3.6116,0.4039923653050001,2.8596183231922474
"Cc1cn2c(=O)c(C(=O)Nc3cc(C[NH+](C)C)ccn3)cnc2s1
",0.35622,0.731952740503,3.4400670175376646
"C[NH+](C)CCNc1ccc2nnc(C3CC3)n2n1
",-0.4419,0.780434010463,3.6518688196570737
"O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCCCCC1
",3.9395,0.458783369419,1.9629650120189623
"CC(C)[C@@H](C)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
",2.5597,0.798700994901,2.9090218248906794
"Cc1ccccc1-n1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)cn1
",1.81052,0.907797327625,2.736061454315028
"C[C@H](Sc1nncn1C)C(=O)Nc1ccccc1SC(F)F
",3.2491,0.802200262449,2.85435152268367
"CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc2nc(C)oc2c1
",2.15772,0.7883022528929999,2.96393970987552
"C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1
",2.4325,0.604842180244,3.2753967635912358
"Cc1ccc(NC(=O)N(CCCn2cc[nH+]c2)Cc2ccc(F)cc2)cc1
",3.87412,0.6551855420180001,2.8707011097670154
"CCOC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-]
",2.6076200000000003,0.472213688505,2.1947740798380693
"C[NH2+]Cc1nc(C)ccc1O[C@@H]1CCS(=O)(=O)C1
",-0.35088,0.841502940342,4.026465266142043
"CC(C)[C@H](C)NC(=O)C1CCN(C(=O)Cc2ccc[nH]2)CC1
",1.9565,0.877965359473,2.8521838051552955
"COc1ccc(-c2nnc3sc(Cc4c(C)noc4C)nn23)cc1
",3.05704,0.56096005198,2.5026608976355025
"O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c(F)c1
",3.0542,0.686978875156,1.7400666973552459
"COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(Cl)cc4)nc32)c1
",2.5367,0.549509628071,2.3430342243121274
"CC(C)(NC(=O)Nc1ccccc1)C(=O)N1CC[C@H](Cc2ccccc2)C1
",3.6779,0.825971103557,2.550080381408728
"NOc1ccc([N+](=O)[O-])cc1Br
",1.6098,0.626540204739,2.3901492537155296
"O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1c[nH]ccc1=O
",2.4184,0.601544780594,2.4036111942453657
"C[C@@H](Cl)CN(C)Cc1nc(C(C)(C)C)cs1
",3.4997,0.753354965859,3.188617480333624
"N#C[C@]1(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)CCSC1
",1.99868,0.877174386071,3.3610759799878664
"O=C1CCN(C(=O)c2ccnc(OC3CCC3)c2)c2ccccc2N1
",3.0019,0.924731450752,2.3714839284843356
"COc1ccc([C@@H]2CC(=O)N=C(SCC(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]2C#N)cc1OC
",4.93468,0.5874618106939999,3.3737446724399303
"CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc(C)c(C)c2c1=O
",4.44238,0.485107937751,2.252843841255901
"O=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)N1CCSCC1
",3.1927,0.74502606884,2.386135384914944
"Cc1ccc([C@H](C)NC(=O)CN2CCNC(=O)C2)cc1C
",0.91244,0.8790209594600001,2.566628123712272
"C[NH2+][C@H]1[C@@H](C[NH+]2CCC(C(C)(C)C)CC2)CCC1(C)C
",1.3254,0.7878487830679999,5.554281122439175
"Cc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)s1
",3.47102,0.7526647277940001,2.7485049961263446
"CCOC(=O)c1sc(NC(=O)c2ccccc2SC)nc1C
",3.6024199999999995,0.650415321465,2.0883543786243357
"CC1=Nc2ncnn2[C@H](c2ccc(OCc3c(F)cccc3Cl)cc2)[C@H]1C(N)=O
",3.4465,0.677919670587,3.3257191166114897
"CC(CO)(CO)Cc1ccc(Cl)s1
",1.9349,0.819109164932,2.8460806291297054
"CC(C)[C@H](CC(F)(F)F)[C@@H](C)O
",2.5918,0.7124666056029999,3.5460532191363883
"CCOC(=O)[C@@H]1CCC[NH+](Cc2ccc(O[C@@H](C)C#N)cc2)C1
",1.33548,0.81314119515,4.364848636706041
"Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCCCCC1)CS2
",1.67622,0.746825075375,3.1523605375053734
"Cc1cccc([C@H](C)n2cc(-c3ccc(C)c4ncccc34)nn2)n1
",4.11444,0.54584789522,3.0352004609421552
"CCCS(=O)(=O)/N=C(\[O-])c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
",1.6778,0.328995784231,3.0171874352716657
"NC(=O)c1cnc2n1CCN(C(=O)c1nc(-c3ccccc3)cs1)C2
",1.7615,0.7819365030840001,2.622080082330488
"C[NH+](Cc1c[nH]nc1-c1cccnc1)[C@@H](CO)c1cccc(Br)c1
",1.9825,0.608445839487,4.308959223568413
"COCCn1c(C)cc(CN2C[C@@H](C)O[C@H](c3ccsc3)C2)c1C
",3.77484,0.771196989012,3.4332683421991432
"O=C(c1cccnc1NCc1cccc(-n2cccn2)c1)N1CCCCC1
",3.5055,0.738270368106,2.217863077222635
"CN(CCS(C)(=O)=O)c1cccc(C[NH2+]C(C)(C)C)n1
",0.4243,0.844520060476,3.4767494673798267
"COCc1nc(C)cc(N2CCC(n3cccc3C(=O)OC)CC2)n1
",2.36102,0.7764067059020001,2.594143327184227
"CC1=C(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)[C@@H](C)N=N1
",0.1653,0.7749573851360001,4.743374423667215
"C[C@@H](CC(=O)N1CCCCCC1)[NH2+][C@@H]1CCN(C)[C@@H]1c1ccc(F)c(F)c1
",2.4546,0.8520782000309999,4.029877245377143
"C[C@@H](CNS(=O)(=O)/C=C/c1cccc(Br)c1)[NH+](C)C1CC1
",1.4048,0.766297900852,4.255098151258585
"CCCn1nccc1CNc1ccc(C)cc1
",3.21362,0.839806585739,2.041818544163947
"C/C(CCc1cccc(C(F)(F)F)c1)=N/NC(=O)Cc1nc(C)cs1
",4.13772,0.591090741468,2.4712311692870106
"CC(C)[NH2+]Cc1cnc(-c2cncc(Br)c2)nc1
",1.7729,0.943265892983,3.3736751544987023
"CCN(CC)c1ccc(C(=O)/N=c2\[nH]nc3cc(C)ccn23)cn1
",1.95312,0.79990015072,3.084938912587304
"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(C#N)c(C#N)[n-]1
",2.85516,0.746362620465,3.4566258359541835
"C=CCCCN(C)C(=O)Cc1c(C)noc1Cl
",2.60352,0.578982265788,2.7803331370245026
"O=C(CCN1CCN(c2cccc[nH+]2)CC1)N[C@@H]1CCC[C@H](C2CC2)C1
",2.0978,0.851638833634,3.8571232915451383
"C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCC[NH+]1CC1(CO)COC1
",0.3459,0.695710861568,4.765265765929176
"O=C(Nc1nccs1)N[C@@H](CCCO)c1ccccc1
",2.7784,0.761344735371,2.583502420687454
"O=C(NCC[NH+]1CCCCC1)Nc1cccc(-c2nccs2)c1
",2.0004,0.788793961828,3.4153268770462315
"CC(C)N1C[C@@H](C(=O)NC[C@H](c2ccco2)[NH+](C)C)CC1=O
",-0.1617,0.791811448152,4.10217894064475
"CCOC(=O)CC[NH2+]C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2
",2.252,0.7867571690090001,5.9825225656406325
"Cc1nc2cc(/N=C/c3ccc([N+](=O)[O-])cc3)ccc2s1
",4.26352,0.3950227733690001,2.354688235816784
"CC[C@H](C#N)OC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
",2.18448,0.7521446587109999,3.0269653940581964
"CS[C@H]1CCC[C@@H]1NC(=O)N(CCC(F)(F)F)CC1CC1
",3.6445,0.787518598521,3.659135398222148
"Cc1ccc(C(=O)Nc2ncccc2C)c(=O)[nH]1
",1.63904,0.8486508365109999,2.1439892721457614
"O=S(=O)(c1ccc(SCc2ccccc2Cl)nc1)N1CCCC1
",3.8118,0.729698877559,2.091034877868939
"N#Cc1cccc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c1
",0.7753800000000001,0.668252929912,2.3329272033406028
"CCn1nc(C)c(NC(=O)N[C@@H](c2ccccc2)[C@H]2C[C@@H]2C)c1C
",4.03864,0.8394765728139999,3.237879505269296
"Cc1ccc2c(c1)=[NH+][C@@H](CN(C)C(=O)[C@@H](C)n1cc[nH+]c1C(C)C)[NH+]=2
",-2.80628,0.634702099097,5.583089361440657
"CCC[NH2+][C@@H]([C@@H]1CCOC1)[C@@H]1CN(C)CCO1
",-0.3045,0.7453903372149999,4.840274293537986
"CN[C@]1(C(N)=O)CC[C@@H]([NH+]2CCCC[C@@H]2C)C1
",-0.5603,0.644489547272,5.407842725323817
"Cc1c(NC(=O)N(C)CC(=O)Nc2ccccc2)cccc1[N+](=O)[O-]
",3.00562,0.63671013893,1.9601937110930299
"Cc1noc(C)c1S(=O)(=O)NCc1ccccc1Cn1cccn1
",2.01474,0.7409498019290001,2.365276921637077
"Cc1ccc(CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1
",2.63562,0.910566572026,2.4940446080993457
"Cc1nc(-c2cccc(Cl)c2)nc(NC2CC[NH2+]CC2)c1C
",2.55154,0.912682135303,3.2664420385054376
"CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1
",3.4479,0.7775775738580001,2.403540460590918
"O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
",4.1707,0.421652258418,2.2514299150289823
"Cc1cccc(C[NH+](CC(=O)N[C@@H]2CCS(=O)(=O)C2)C2CC2)c1
",-0.15438,0.782539547208,4.1277610295087515
"Cc1ccc(C(=O)NC[C@@]2(O)CCSC2)c(C)n1
",1.29624,0.8751833564229999,3.2289794199881965
"C[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1OCC(=O)Nc1ccccc1F
",4.1517,0.755816867903,2.6131548588898887
"Cc1cccc(-n2nc(CCc3ccccc3)nc2C(=O)Nc2nncs2)c1
",3.46472,0.533083253147,2.5399165502911814
"Cc1cccc(C)c1NC(=O)C[NH+](CC(=O)Nc1c(C)cccc1C)C1CC1
",2.54478,0.689990504428,3.08171144076656
"O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)[C@@H]2CCOC2)CC1
",1.9156,0.787944671388,2.7593319677914696
"Cc1cccc([C@@H](O)c2ccccc2C2CC2)c1
",3.95412,0.828581874991,2.3760225693094643
"C=CCNC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
",0.2376,0.586330150558,3.5408627746381813
"O=C(CCn1cncn1)Nc1cnc(-c2ccccc2)s1
",2.4304,0.784945050138,2.411915580729936
"Cc1ccc(N)cc1SCCn1cc[nH+]c1C
",2.29354,0.667446057608,3.621049274148248
"Cc1ccc(C)c(OCCCCC(=O)N2CCc3nn(C)c(=O)cc3C2)c1
",2.53114,0.7330323238249999,2.441184868720613
"N#C[C@@H]1OC(=O)c2cccc(F)c21
",1.5607799999999998,0.5699504548800001,3.332881282466647
"O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F
",4.0724,0.8830635530230001,1.8559952825709252
"CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)s1
",4.1472,0.555617247297,2.8710883736788237
"CC1=NN=C(C(=O)NCCNc2ncnc3sccc23)C1
",1.44,0.825830774109,2.9788854867625614
"CCCC(=O)NNC(=S)Nc1cc(C)cc(C)c1
",2.4211400000000003,0.5801700434179999,2.0442339503247258
"CCN(CC(C)(C)O)c1ccc(N)c(OC)n1
",1.2696,0.818702841621,2.732192735686711
"Cc1nn(-c2ccccc2)cc1C(=O)NCc1csc(=O)[nH]1
",1.86052,0.776196786989,2.560455225318625
"C[NH+]1CCC(CN2CCC[NH+]3CCC[C@@H]3C2)CC1
",-1.3359,0.656337958037,5.927270980422333
"CC(C)N(C)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1
",2.7248,0.8263200575830001,2.4463641959811278
"C[NH2+]C[C@H]1CCN(C2CC2)[C@@H]1c1cccc(C2CC2)c1
",2.2826,0.872403479619,3.968877208808946
"COc1ccc(C[NH+](CC(=O)[O-])C(C)(C)C)cc1C#N
",-0.49982,0.817322369695,4.186772131913118
"CC(=O)Nc1ccc(Nc2ncnc(NC[C@H]3CCCO3)c2[N+](=O)[O-])cc1
",2.6777,0.497186149624,2.778667793996142
"CC(C)[NH2+]Cc1cnn(Cc2nccs2)c1
",0.8597,0.851249522295,3.6515805823717433
"CCn1cc(C(=O)Oc2cccc([N+](=O)[O-])c2C)cn1
",2.33882,0.370086670634,2.27718348769913
"CC[C@@H](C)CN(C)C(=O)NC(=O)CCC(=O)[O-]
",-0.2694,0.7189342525939999,3.422813359053622
"COC[C@H](C)NC(=O)c1cc(C)c(C#CCO)s1
",1.1650200000000002,0.815124487602,3.32306386582807
"CC[C@H]1CC[C@@](C[NH3+])([C@H](O)C2CCC(C)CC2)C1
",2.612,0.7934408481790001,4.398237260138324
"CC(C)N1CCO[C@@H]([C@H](O)c2cccs2)C1
",1.8907,0.8823802704000001,3.3569071357294025
"Cc1cc(C)cc(/N=C2\NC(=O)[C@H](CC(=O)NCCc3ccccc3F)S2)c1
",3.4106400000000003,0.76628767557,3.2253211316482338
"C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(Cc2cnc[nH]2)CC1
",2.3385,0.77048385118,2.797802539944234
"CCC[NH+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1cccc(C#N)c1
",1.5828799999999998,0.875058114487,4.391451335253762
"O=C(NCCNS(=O)(=O)CC1CCC1)c1ccc(Cl)c(Cl)c1
",2.4427,0.728933112754,2.153875664879065
"Cc1[nH]c2ccc(CNS(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2c1C
",2.22834,0.88922395119,3.232172023811648
"CCCN(Cc1ccsc1)S(=O)(=O)c1cc(F)cc(F)c1
",3.6272,0.7895403419660001,2.3404836734825665
"C[C@H](C#N)CNC(=O)Nc1ccccc1N(C)C
",2.03378,0.857857644587,2.6584371782299527
"Cc1cc(C)cc(C(=O)NCC(=O)NC[C@H](C(C)C)N2CC[NH+](C)CC2)c1
",0.00434,0.646828565607,3.6848059558343036
"Cc1cccc(C[C@@H](O)[C@@H]2CCOC3(CCC3)C2)c1
",3.24772,0.889174934489,3.657850674824948
"CN(C)S(=O)(=O)c1cc(C(=O)N(Cc2cccs2)c2ccc(F)cc2)ccc1Br
",4.747,0.472455344609,2.331547998444302
"Cc1ccccc1C(=O)NC[C@H](c1ccc(C(C)C)cc1)N1CCOCC1
",3.92172,0.814237515891,2.4463187430470903
"C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
",-0.0503,0.570280634354,3.9736840934861237
"N#Cc1ncn(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)n1
",2.94498,0.7283715878929999,3.1972744335448957
"O=S(=O)(c1cccc(CSc2ccccc2Br)c1)N1CCOCC1
",3.7623,0.660849928032,2.1158756133545658
"CC[NH+]1CC[NH2+][C@H](C(=O)NC)C1
",-3.4172,0.408390278239,6.346803158851847
"Cn1cc(C(=O)N2CCCCCCC2)cn1
",1.8264,0.730206978422,1.9364605154821104
"CCOCC(=O)NNC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",1.539,0.780527092901,3.1606529173109688
"NC(=O)c1ccccc1NC(=O)CNc1cccc(C(=O)N2CCCC2)c1
",2.0721,0.730947172227,1.9007657220777805
"C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+]([C@H]3CC[C@@H](C)C3)CC2)C1
",0.88,0.848226988306,4.7040101931787355
"CC[C@H]([NH2+]Cc1ccc(OC)c(F)c1)c1ccc(OC)cc1
",3.0576,0.843107689332,3.282263648949788
"CC(C)(CNC(=O)Nc1ccccc1)N1CCS(=O)CC1
",1.651,0.896320234025,2.555430321866329
"C[C@@H]1Cc2ccccc2N1CCNC(=O)c1nccc2ccccc12
",3.4158,0.7804916414990001,2.6113393439769284
"CCC[C@H](CS)CSc1nnnn1C1CC1
",2.4462,0.6022585779990001,3.3623007770369213
"CCC[C@H]1C[C@](O)(C2(C#N)CCC(CC)CC2)CCO1
",3.80678,0.8251095041859999,4.10126912610218
"CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[NH+](Cc1cc(C)c(OC)cc1C)C2
",2.63204,0.577874134417,3.709087364848681
"Cc1ccc(C(=O)NCc2ccccc2)c(NN)c1
",2.21062,0.580973199838,1.7114309948065696
"CCN1C[C@@H](C(=O)NCC2(O)CCSCC2)CC1=O
",0.2291,0.795029787095,3.2685822031231204
"O=C1O[C@@H](N2CCN(Cc3ccccc3)CC2)c2ccccc21
",2.6734,0.813036633327,2.4988344728524687
"CCOC(=O)Nc1ccc2c(COc3ccccc3Cl)cc(=O)oc2c1
",4.5938,0.632213733395,2.0842964333306053
"C[C@H](Sc1nnc(COc2c(Cl)cccc2Cl)n1N)c1c(F)cccc1F
",5.0092,0.420984663803,3.0005354942958427
"C[NH+]1CCC[C@@H](C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1
",-1.4815,0.745601024055,4.503071387779603
"C#CC1(OC[C@@H](O)C[NH2+]C(C)C)CCCCC1
",0.6718,0.68241114861,4.511785037375299
"Cc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCC[NH+](C)C)o1
",0.93932,0.455497722483,3.667100417372765
"O=C(OCCOCC(F)(F)F)c1ccc2c(c1)OCO2
",2.151,0.6167275204630001,2.1748984876991297
"C[C@@H](NC(=O)CNC(=O)c1ccccc1F)c1ccc2c(c1)OCCO2
",2.2041,0.8616259959729999,2.443611978262437
"C[C@]12CCC[C@@H]1[C@H]1C(=O)C[C@H]3C[C@H](F)CC[C@@]3(C)[C@@H]1CC2
",4.9363,0.591678193082,4.415708243881249
"COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccccc3s2)cc1
",3.4975,0.6523524699350001,1.9908760591102317
"COCCCCCn1c(Cl)cccc1=O
",2.3184,0.554658975612,2.2759166352874343
"c1ccc(-c2nnc(CN3CCCSc4ccccc43)o2)cc1
",4.239,0.692011091619,2.2474969636092865
"CCOc1cc2c(cc1Cn1nc(-c3ccco3)oc1=O)O[C@@H](C)C2
",2.8667,0.703843963952,3.0956081532498465
"O=C1C/C(=N\CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc21
",4.0760000000000005,0.7625454415,2.8250908849149443
"COCCCN1COc2c(cc3c(c2C)O/C(=C\c2cc(OC)ccc2OC)C3=O)C1
",3.81682,0.478340079666,2.8242224098961053
"CCOC(=O)[C@H](C)NC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2
",3.26632,0.8076239516570001,2.7458490732432104
"COC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
",1.68082,0.483982250181,2.4834924403393828
"CCC(CC)[NH+](C)CC(=O)Nc1cccc(NC(C)=O)c1
",1.2868,0.7170156526729999,3.538588796614685
"CCO[C@@H](C)C(=O)N(C)[C@@H](C)c1ccc([S@](C)=O)cc1
",2.3684,0.8102191618529999,3.4687782507279774
"CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1
",3.6388,0.814392878437,3.043549868075328
"CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCN1CCOCC1
",0.7983,0.815174080812,2.669200460942156
"Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)N[C@@H](C)c3ccccc3)C2)n1
",3.51132,0.8496528137899999,2.7726065403010107
"COc1ccc(C(=O)N[C@@H](C)Cc2ccccc2)cc1O
",2.7618,0.882837031256,2.1245279169056346
"C[C@H](CCc1ccc(O)cc1)[NH2+]Cc1cnc(-c2cccnc2)s1
",2.9954,0.687767302799,3.528096754030257
"O=C([O-])[C@H]([NH2+]C1CCCC1)c1c[nH+]cn1C1CC1
",-1.0659,0.7600071174779999,5.457095872476885
"CCc1ccc([C@@H](C)C(=O)NCCC(=O)N2CCCCC2)cc1
",2.8713,0.870373005828,2.386626275845856
"C=C(C)COc1cccc(NC(=O)NC2CCC(O)CC2)c1
",3.0665,0.723514349785,2.1654159130180237
"Cn1c(N2CCOCC2)nnc1[S@](=O)Cc1ccccc1F
",1.0986,0.853826931619,3.134320933600621
"CCc1ccc(C(=O)Cc2ccc([N+](=O)[O-])cc2)o1
",3.1756,0.462563427137,2.1055969841631232
"CCC(=O)N1CCC(Nc2cccc(N3CCOC3=O)c2C)CC1
",2.76452,0.916238859597,2.4158174193746333
"Cc1ccc(OC(=O)c2cc(C#N)cn2C)cc1
",2.4244,0.5980001446450001,2.2557775798380675
"C[C@@H](N[C@@H]1CCCN(Cc2ccccc2)C1=O)c1ccccc1
",3.5284,0.894950628362,2.579368054480048
"CO[C@H](C)C(=O)Nc1cccc(NC(=O)N2CCC[C@@H]2CCc2ccccc2)c1
",4.2891,0.704529848785,2.8075785031256526
"C=CCNC(=O)[C@H](C)N[C@H](C)c1ccccc1C(F)(F)F
",3.0467,0.7838554398559999,3.0290345885055494
"CCOc1cc(C#N)ccc1OC(=O)Cc1cn2ccsc2n1
",2.81428,0.528334230201,2.5341495631836253
"CC[NH2+][C@@H](C[C@H](C)CC)C1([NH+](C)C)CCCC1
",0.8318,0.6704278573369999,5.420914406101227
"C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N
",1.97878,0.687420790799,2.622230247332279
"COC(=O)[C@]1(N)CC[C@@H](SCc2ccco2)C1
",1.9358,0.837601475592,3.72041043452932
"Cc1cc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)ccc1[N+](=O)[O-]
",4.31612,0.575499678603,3.188694582836172
"CC[C@H]1CCC[C@@H](NC(=O)Cc2c(C)noc2Cl)C1
",3.26392,0.907923011958,3.211952393455662
"CN(C(=O)c1ccncc1)c1ccc(CNC(=O)c2ccncc2F)cc1
",2.8223,0.750325187113,2.1886434443555043
"C[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)C(=O)[C@@H]2C1
",4.0036,0.789687022921,2.920855945508196
"Cc1nc(C[NH+]2CCN(Cc3c[nH]nc3C)CC2)no1
",-0.68976,0.8074495321009999,4.353913673375522
"C[C@H]1c2ccc(O)cc2OC(=O)[C@@H]1CC(=O)NCCC1=c2cc(F)ccc2=[NH+]C1
",-0.3689,0.491922296808,4.3970838445664615
"O=S(=O)(c1ccc2c(c1)CCCC2)N(CCc1cccs1)C1CC1
",4.0227,0.7511940753090001,2.3583578876020588
"Cc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCSCC2)CC1=O
",2.57672,0.829880393396,2.747688214706612
"Cc1nc(NC(=O)CN2C(=O)NC(C)(C)C2=O)sc1Cc1ccc2c(c1)OCO2
",2.03992,0.7255285414,2.5906546651109696
"Cc1cccc2cc(-c3noc(-c4cccc([N+](=O)[O-])c4)n3)c(=O)[nH]c12
",3.46172,0.438043871207,2.380076474910645
"O=C(NC1CC[NH+](Cc2ccc(F)cc2)CC1)c1cccc(Nc2ncccn2)c1
",2.3366,0.588414718204,3.1054018299409885
"CCC[C@@]1(C)NC(=O)N(CCC#N)C1=O
",1.01068,0.71193187647,3.0919908051078906
"C[C@H]1CSC(NC[C@]2(C)CCCO2)=[NH+]1
",-0.28300000000000003,0.687756662759,5.271263861457824
"COc1cc(C)c([C@H](C)NC(=O)c2cccnc2N2CCCC2)cc1OC
",3.49842,0.8253500700540001,2.573220328303938
"CCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C(=O)[O-])c2C(N)=O)C1
",1.234,0.746029514833,4.928345214450672
"[NH3+][C@]1(C(=O)[O-])CC[C@@H](Sc2cc3ccccc3[nH]2)C1
",0.5431,0.874864203183,4.59272452698251
"Cc1nc(C)n(CC[C@H]2CCC[C@@H](C)C2)n1
",3.11134,0.774784834273,3.2062332895755574
"CCOC(=O)c1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1
",3.77602,0.705938520778,2.129222884528291
"O[C@@H](c1ccccc1)[C@]1(O)Cc2ccccc2C2=[NH+]CCN21
",-0.1923,0.743102111857,4.120545575260136
"CC(C)CC[NH+]1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1
",0.6733,0.781741601407,4.228375074264057
"CCc1cn[nH]c1[C@@H]1CCCN(C(=O)C2(c3ccc(C)cc3)CC2)C1
",3.71832,0.8981308933519999,2.996138705795893
"Cc1cc(N2CCOC[C@H]2C(=O)[O-])ncc1[N+](=O)[O-]
",-0.74668,0.546385125644,3.5077179907752365
"c1coc(-c2nc(CN[C@@H]3CCC[NH2+]C3)no2)c1
",0.145,0.8265357065090001,4.067808240501017
"CCSCC[C@H](C)Nc1ncc(C)cc1[N+](=O)[O-]
",3.24182,0.45986777047,3.0954811342739106
"COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1[N+](=O)[O-]
",3.0816,0.6156735161,2.2344993884114466
"CCC(=O)N1CCC[C@@H](C(=O)O[C@H](CC)c2cccc(OC)c2)C1
",3.3381,0.735622304272,2.9171044838888847
"C/[NH+]=C(/NCC(=O)Nc1ccc(F)cc1)N[C@@H]1C[C@H]1C
",-0.5818,0.458421634551,3.6040218683599217
"CCCc1nnc2sc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nn12
",4.8038,0.435380357394,2.40696066812756
"COC[C@H]([NH3+])[C@H]1CCCOC1
",-0.3301,0.636135106381,4.219046143080287
"COc1ccc2nc(NC[C@H]3CC[C@H](C(N)=O)O3)c(C)cc2c1
",1.99662,0.885571321593,3.2264281374969173
"CN1C[C@@H](C(=O)N2CCC[C@H]2c2ccccc2)CC1=O
",1.8284,0.8294175493179999,2.780933079254289
"CC(C)C[C@H](CNC(=O)Nc1cc(F)ccc1F)C(=O)[O-]
",1.4985,0.842979361039,2.982330757285593
"COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@@H]3Br)c1
",2.2133,0.625998817173,4.482246201750186
"Fc1ccc(Cn2nnnc2CN2CCC[C@H](c3[nH]ncc3-c3ccncc3)C2)cc1
",3.0252,0.51220431861,3.049523831377943
"C[C@H]1CN(C(=O)c2cccc(OC(F)(F)F)c2)C(C)(C)CO1
",3.2247,0.827449159506,3.061719778823196
"CCCNc1cc(CCC)nc([C@@H]2CN(C)CCO2)n1
",2.2541,0.8666317192659999,3.2220204857439936
"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)[S@@](=O)Cc2ccccc2F)cc1
",3.9027,0.786044655622,3.157180454938436
"N#Cc1ccc(Cl)c(NC(=O)NCc2n[nH]c(=S)n2C2CC2)c1
",3.12237,0.729381254043,2.5241847248969105
"CN(CC(C)(C)O)C(=O)c1ncccc1[O-]
",-0.0019,0.80452691294,3.2052968269966833
"O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",3.4529,0.675431745864,2.712134044084525
"C=CCn1c([O-])c(C(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)c(C#N)c1=O
",2.0773,0.5863930951959999,3.3201692636797238
"O=C(NNC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1ccccc1
",2.4167,0.438185262326,2.1569820054074107
"CS(=O)(=O)CCN(Cc1ccc(Br)c([N+](=O)[O-])c1)C1CC1
",2.3663,0.538830849819,2.4979977413112917
"Cn1cnc(CNC(=O)N2CCC[C@@H](C(=O)c3ccc(F)cc3)C2)n1
",1.7587,0.862847258793,2.925002627789393
"CCn1nccc1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
",2.4921,0.877902201804,2.372547674804624
"Cc1ccc([C@H](O)C[NH+]2CCC[C@H](N3CCCC3=O)C2)c(C)c1
",1.00654,0.8826050750409999,4.389492660374682
"CC[C@H]1CN(C(=O)NCC2(CC)CC2)C[C@H](C)O1
",2.3855,0.837069487808,3.5091129874718874
"COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1Cl
",2.8184,0.615085366122,2.536201383415875
"CC[NH2+][C@H](c1ccco1)C(C)(C)[NH+]1CCCC1
",0.3613,0.780074658466,5.297369652759915
"C=CCOc1ccccc1CNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
",3.8213,0.5966463886869999,4.355035851714239
"COc1cccc(C(=O)N[C@H](C)c2ccncc2)c1
",2.5812,0.912109486555,2.1353904759823368
"C[C@@H](CCCO)Nc1ccc(Cl)c(C(=O)[O-])n1
",0.6714,0.7964263066670001,3.32729172633851
"O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)[C@H]1CCCN1C(=O)C1CC1
",2.5839,0.846583294426,2.79411368830627
"O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CC2
",5.1869,0.620763840629,1.8964246386797576
"Cc1csc(C2(NS(=O)(=O)c3ccc(C)c(F)c3)CCCC2)n1
",3.64684,0.88764862267,2.6229034748969102
"C[NH+](Cc1c[nH]nc1-c1cccs1)CC1CCCC1
",2.3431,0.864160362732,4.239832234224096
"Cc1nc(N)sc1C(=O)Nn1cccc1
",1.21912,0.811655163457,2.8701671847379835
"CC1(C)[C@@H]2CCC(=O)[C@@]3(C)CC[C@](C)(O)[C@H]3[C@@H]21
",2.7888,0.6976844951010001,4.30822369775637
"OC[C@H]1CCCC[NH+]1CCOc1ccccc1
",0.4951,0.796032136849,4.1724673960677805
"S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCOCC1
",3.77249,0.464563928702,2.5704269966553923
"CCc1cnc(CCNC(=O)c2ccc(Br)s2)s1
",3.502,0.8808882655429999,2.485819045901417
"O=C1CN(Cc2cc(-c3ccco3)on2)CCN1
",0.8664,0.8843285843430001,2.5389753679367626
"CCc1cc(N2CC[C@@H]([NH3+])C2)nc(Nc2ccccc2)n1
",1.6032,0.902492345431,3.246039755664264
"O=C(CCN1CCCC1=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F
",2.6566,0.853258869392,2.98307215404356
"CN(Cc1nccs1)C(=O)[C@@H](Cc1ccccc1)S(C)(=O)=O
",1.7574,0.810755153473,2.9644715731250315
"C[C@H]([NH3+])c1ccc(F)cc1OCc1cc(F)cc(Br)c1
",3.6092,0.881820224287,3.1223338313457614
"CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1
",3.9026,0.71574853385,2.1407721156841752
"C[C@@H]([NH2+]C(CO)CO)c1ccoc1
",-0.7428,0.592293872042,4.656523590158955
"C[C@H]1CC(N2CC[C@H]([NH+]3CCCC3)C2)C[C@@H](C)O1
",0.6954,0.793594442822,5.2643585089187095
"C[C@@H]1CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1ccccc1
",2.9014,0.8349914791249999,3.7575470175678283
"CCN(CC1CC[NH2+]CC1)C(=O)c1c[nH]c(=O)[nH]1
",-0.8615,0.6829380063230001,3.9172968739557152
"COc1ccc([C@H](Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1
",2.0564,0.479751729434,3.5379336925050997
"COc1ccc(CN2C(=O)/C(=C\N[C@H]3CCCc4ccccc43)c3ccccc3C2=O)cc1
",4.8859,0.435718159722,2.7897186355482475
"CCOC(=O)c1cc2ccc(OC(=O)C=C(C)C)cc2oc1=O
",2.8413,0.370532443817,2.356563948798009
"CCCc1cc(NC(=O)c2sc(C)nc2C)n(C)n1
",2.69824,0.930940038927,2.455619061867713
"Cc1[nH+]c(N2CCC([NH+]3CCC[C@H]3C)CC2)ccc1I
",1.44972,0.770606167445,5.637817289780606
"CC(C)c1nnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)s1
",3.0421,0.867547829894,2.3823980824614828
"C[C@@H]1CC[C@@H](C)N(C(=O)CNC(=O)OCc2ccccc2)C1
",2.5598,0.927833472386,2.7507468314636103
"CCCCC[C@H](C)CC(=O)Nc1nonc1C
",2.92302,0.736209237024,2.8823519768188355
"CC(C)(C)OC(=O)N1CCC(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1
",2.6506,0.7595161835809999,3.187603703067862
"CC(C)[C@@H](O)CCNS(=O)(=O)c1ccccc1
",1.3719,0.817315563572,2.386126508947207
"CCOC(=O)Cc1nnc2c(Nc3ccccc3)nc3nonc3n12
",1.5097,0.544323757253,2.737942700876326
"CCC(CC)(NC(=O)c1cc(C)ccc1OC)C(=O)[O-]
",1.0421200000000002,0.854601581786,2.6407474354494926
"O=S(=O)(c1cccs1)c1nc(Br)ns1
",2.1949,0.85539611532,3.284701887467285
"Cc1occc1COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
",3.4915199999999995,0.6471712918110001,2.95514205050886
"CC(=O)NC(C)(C)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",0.6990000000000001,0.769724982388,4.365694798187241
"C[C@@H]1CCCCN1C(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
",2.4846,0.737187794984,2.6584604609421554
"C[C@H]1CCC[C@@H](N(C)C(=O)NC[C@@H]2CCN(c3ccccc3)C2)C1
",3.733,0.887199695714,3.157911855527733
"BrCc1ccc(OC[C@@H]2CCOC2)cn1
",2.3918,0.788885400111,3.019075700212785
"COc1ccc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)cc1OC
",2.68914,0.842527033729,1.7852746475478796
"COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1Cl)c(=O)n2C
",2.0513,0.607796478437,2.3990497669508137
"C#CCOc1ccc(N(C)C(=O)c2cc(OC)c(OC)cc2C)cc1
",3.30082,0.7446617238240001,2.220011771293698
"Brc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cccnc3)n2)cc1
",5.4141,0.328982315983,2.21800643252179
"CN(c1ccc(NC(=O)Cc2ccccc2F)cc1)C1CC[NH+](C)CC1
",2.1202,0.8643902462109999,3.0569719011060714
"C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)C1
",1.9008,0.808083833393,2.9749564215205866
"COc1ccc(C(=O)N2C[C@H](C(=O)NC3CC3)[C@H](c3ccc(OC)cc3OC)C2)cc1
",2.8468,0.734387351416,2.9007241146465983
"CN(Cc1ccccc1)c1ccccc1NC(=O)/C=C/c1cscn1
",4.4314,0.640871553552,2.390857558621322
"CC(C)[C@H](NC(=O)CN1C(=O)CSc2ccccc21)c1nc2ccccc2[nH]1
",3.5151,0.678225188485,2.85774715404356
"CC(C)[NH+](CC1CC[NH2+]CC1)[C@H](C)c1ccc(Br)cc1
",1.7768,0.820715058167,5.122133686541741
"CCC(C)(C)NC(=O)[C@H](C)[NH2+]CC1(c2cccc(Cl)c2)CCOCC1
",2.6449,0.775255175019,3.7359041398719217
"CC[C@@H](CC(=O)N[C@@H](C#N)c1ccccc1OC)C(C)C
",3.44838,0.81787442254,3.141155641137127
"CCOc1ccc2ccc(OCC)c(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1
",3.071,0.579769326815,2.4519218303769503
"C=CCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
",1.7988,0.5850699773529999,2.166290572483792
"C[C@@H]1CCN(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)C[C@@H]1O
",0.4117,0.7681663094650001,4.731426334392969
"CN(C)c1cccc([C@H]2CCC[NH+]2CCn2cc(C#N)cn2)c1
",1.24078,0.914576668446,4.5385356361521065
"COc1ccc(-c2noc(N3CCC[C@@H](C(=O)N4CCN(c5ccccc5F)CC4)C3)n2)cc1
",3.4495,0.559281718881,2.804046401104612
"CC[C@@H]1CCCC[C@@H]1Nc1ccc(C#N)c([N+](=O)[O-])c1
",3.84718,0.646136785696,3.1490468733549264
"CCOC(=O)[C@]1(NC)CC[C@@H](Oc2ccc(C)cc2)C1
",2.44762,0.839535674026,3.126737257970311
"C=CCc1c(C)nc(C)nc1N/N=C\c1ccc([N+](=O)[O-])cc1
",3.17614,0.377078047769,2.6039104460507585
"Cc1ccccc1[C@H](CC(=O)N(C)[C@H](C)c1ccccc1F)NC(N)=O
",3.4532199999999995,0.813034518036,2.9608454846226286
"CC(=O)c1ccc(-c2ccnc(Cl)n2)cc1
",2.9996,0.584462745819,1.8835577061175623
"COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccco3)[C@@H]3C=C[C@H]2C3)c(OC)c1
",2.99,0.6954091737720001,4.101630205144199
"C[C@@H]1CCC[C@@H](NC(=O)N2CCC(CN3CCOCC3)CC2)[C@@H]1C
",2.5649,0.8588855037299999,3.2271406180695377
"O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NC(=O)NC1CCCCC1
",3.5108,0.405387920194,2.7092489044182866
"CC(C)CNC(=O)CNC(=O)c1ccc2ccc(Cl)cc2n1
",2.3902,0.888997941631,2.0143637102762906
"COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1
",4.4495,0.6930767455689999,2.792047890238372
"O=C(C[C@@H](O)c1ccccc1)NC1CC1
",1.3887,0.7882484786139999,2.2310241018111867
"CCOC(=O)c1[nH]c2ccccc2c1C(=O)OCC
",2.5213,0.8572633478280001,1.9678564906943292
"CC(C)c1ccc(CNc2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)cc1
",5.3454,0.616641641211,2.1791955980735893
"CCOc1ncccc1-c1ncnc2scc(C)c12
",3.46042,0.7159147468520001,2.507808943524518
"Cc1cc(-c2csc(NC(=O)CSc3nnnn3C)n2)c(C)o1
",2.2742400000000003,0.7061187104100001,2.521757287766732
"Cc1ccccc1[C@@H]1C(C#N)=C(N)OC2=C1S(=O)(=O)N(C)c1ccccc12
",2.9511,0.81398970198,3.267849340449688
"COC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2N1
",1.9372,0.688091488515,2.633884343187532
"O=C(c1ccc(C(F)(F)F)cc1)c1ccccc1CN1CCOCC1
",3.7686,0.7640005031199999,1.975651236176644
"Cc1ccccc1[C@@H](CC(=O)NCCc1ccc2c(c1)CCO2)NC(N)=O
",2.38832,0.7016719548720001,2.7102210407493885
"COc1ccc(Cc2nnc(C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)s2)cc1
",3.614,0.369626390311,2.4381891303925554
"Cc1nc2cc(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)ccc2n(Cc2ccccc2)c1=O
",3.11722,0.405381139719,3.1342921279410483
"CC(C)CNC(=O)c1ccc(NC(=O)C2CC=CC2)cc1Cl
",3.6305,0.7927595829809999,2.1614893092674627
"CC[C@H]1CN(C)c2ccccc2CN1Cn1cc([N+](=O)[O-])cn1
",2.4794,0.639765890654,3.2110624888636066
"CC[C@@H](C)NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
",1.3759,0.833507193888,2.4693678451976826
"CN(CC[NH2+][C@H]1CC(C)(C)OC1(C)C)S(=O)(=O)c1cccs1
",1.2781,0.852770483678,4.201957588471173
"CCOC(=O)C1(C)CCN(C(=O)NC[C@H](c2cccnc2)C(C)C)CC1
",3.196,0.778302318785,3.06814602192148
"CC[C@@H](NCc1cc[nH+]c(N2CCCC2)c1)c1cc(C)ccc1OC
",3.65882,0.813578516147,3.5663754609421554
"CCN(CC[C@H]1CCC[C@@H]1[NH3+])c1ccccc1C
",2.62202,0.849068111224,3.6783688375042067
"CCS(=O)(=O)CCC[C@@H](O)C1([NH+](C)C)CCCCCC1
",0.7997,0.695273581295,4.131582968874899
"COC(=O)[C@H](C)c1ccc(Cl)c(OC)c1
",2.6251,0.7441227559029999,2.313203497415584
"Cc1ccccc1C[NH+]1CCC([NH+]2C[C@@H](C)C[C@@H](C)C2)CC1
",1.10312,0.8383134663230001,5.440043784739759
"N#Cc1ccccc1[C@@H]1CCCc2nc(N)sc21
",3.06518,0.841361858233,3.1941060708757707
"C[C@@](O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccsc1
",3.2842,0.8594465148229999,2.8694120746624243
"COc1cccc(CNc2ncc(-c3ccncc3)c(-c3ccco3)n2)c1
",4.4193,0.526409495348,2.2977103849149465
"O=C(NNc1ncccc1Cl)Nc1cccc(Cl)c1F
",3.6761,0.7365715162309999,2.228156729457371
"COCCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
",0.78188,0.7799644542499999,3.8823197866676034
"CCCN(C(=O)c1cc2c(F)cccc2s1)[C@@H]1CCS(=O)(=O)C1
",3.0797,0.836582342543,2.939751497739346
"CC(C)n1cnc2cc(C(=O)NCc3csc(=O)[nH]3)ccc21
",2.297,0.776147430439,2.7422109502388667
"Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)[C@H](C)SCc1ccccc1
",4.26114,0.463099798425,2.706903692505099
"COc1cc(F)cc(CNC(=O)Nc2nnc(-c3ccccc3)s2)c1
",3.6745,0.709747923551,2.069289697715103
"CCC[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)COC3)C1
",3.7608,0.892765043688,2.7308447998004564
"C[C@H](Oc1ccc2c(c1)CCCC2=O)c1nc(C2CC2)no1
",3.606,0.840587246662,2.949112142391831
"Cn1ncc(-c2cc3ncc(S(=O)(=O)C(C)(C)C)c(N)n3n2)c1C(F)(F)F
",2.303,0.705823596176,3.2828447050666245
"O=C(CCC1CCCCC1)NNC(=O)CC1CCC1
",2.6845,0.7484857118129999,2.1011950973706703
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccn(-c2ccc(F)cc2)n1
",1.1196,0.866635408955,3.104224113828277
"CC1(C)COc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc2NC1=O
",3.9977,0.6761739844660001,2.372894594321865
"C[C@H](Cn1cccn1)NC(=O)N(C)Cc1ccc(Cl)s1
",2.8281,0.916371655615,2.9614856245525534
"CCc1c(C[NH2+]C(C)(C)C)cnn1-c1cc(C)ccc1C
",2.91344,0.913282044562,3.213808802618404
"C[NH+](C)[C@@H](CNC(=O)N1CCCCCCC1)c1ccco1
",1.4409,0.8916532286509999,3.562382075966913
"CO[C@@H]1CCCN(C(=O)NCC(C)(C)OC)C1
",1.2318,0.8186651803749999,2.9793439002515534
"O=C(NCCc1nc2c(s1)CCCC2)c1ccc(-c2nc(C3CC3)n[nH]2)cc1
",3.6569,0.651612300794,2.610278651604501
"CCCC1=C2[C@H](N=N1)NC(=O)C[C@@H]2c1[nH+]c(C)ccc1[O-]
",1.3323200000000002,0.917733757596,5.4376469744247125
"OC[C@H](Cc1ccccc1)Nc1ncnc2[nH]ccc12
",1.9734,0.664750699842,2.7223356850852407
"CCc1cc2c(CN3CCC[C@@H]3c3ccc(OC)cc3)cc(=O)oc2cc1O
",4.4067,0.637204122084,2.7878881155820228
"O=C(COc1ccc(Oc2ccccn2)cc1)N1CCc2sccc2C1
",3.8991,0.664606189208,2.223732985967157
"COCCC(=O)N[C@@H](CO)C(C)C
",0.156,0.641435368672,2.6072541331453785
"C[C@H]([NH2+]CC[NH+]1C[C@@H](C)[C@@H](C)C1)c1ccco1
",0.0747,0.768530205989,5.918725049382736
"C[C@H](NC(=O)c1cccnc1N1CCOCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
",3.8006,0.581213153019,2.5402987721879224
"CNC(=O)c1cc(NC(=O)N[C@H]2CCCC[C@@H]2C)ccc1F
",2.8855,0.796945783917,2.720186078097461
"CC[C@](C)([C@@H](O)c1ccccc1C(F)(F)F)[NH+]1CCCC1
",2.5862,0.8755714268629999,4.485024467048058
"O=C(Nc1cccc2ccccc12)c1cc(-c2ccco2)n([C@H]2CCS(=O)(=O)C2)n1
",3.9082,0.521331106665,2.9335346633392465
"CCOc1ccc(C(=O)OC[C@@H]2CC2(Cl)Cl)cc1OC
",3.4445,0.582504584138,2.619180404772335
"C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)cc(C)cc21
",3.09744,0.6288694661240001,2.6174149431270024
"Cc1cccc(C2=CCN(C(=O)NCC[C@@H](C)[S@@](C)=O)CC2)c1
",2.95082,0.891498053672,3.4566119910472133
"CCCn1cc[nH+]c1C[C@H](O)c1cccc(OC)c1
",1.9969,0.868708696958,3.7026494503413123
"CC[C@H]1CCC[C@@H]([C@@H](CC)[NH2+]C)CC1
",2.5647,0.667237334682,4.285162467175825
"CCOC(=O)C1(C)CCN(C(=O)c2csc(C)n2)CC1
",2.25692,0.804547243141,2.459799152034794
"COc1ccc(CNC(=O)[C@H]2CCCN([C@@H]3[NH+]=c4ccc(Br)cc4=[NH+]3)C2)cc1
",-1.8163,0.5397150511300001,4.080642102479633
"C[NH+]1CC[C@H](N2CC3(CCC2=O)CCN(c2nc(C(N)=O)cs2)CC3)C1
",-0.262,0.7849460216130001,4.908909807042676
"O=C(NCCO)c1cc2sc3ccccc3c2s1
",2.8381,0.7677165122849999,2.284358917116176
"COc1ccc2c(CC(=O)N(C)c3ccccc3)coc2c1
",3.6469,0.718171485537,2.0532156648790654
"Cc1ccc(CNCC(=O)N2[C@H](C)CCC[C@H]2C)cc1
",2.87412,0.908302315143,2.7424817634648164
"CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)CC1([NH3+])CCC1
",2.2622,0.811178428031,3.908918192140882
"CC[C@@H](CSC)N(C)C(=O)N[C@@H](c1cccc(F)c1)c1ccccn1
",4.0931,0.7775220301729999,3.3520298965577133
"CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ncccc2c1=O
",2.5594,0.479944081868,2.1907142632605208
"COc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1
",4.99038,0.36880392954,2.983675515656433
"O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCCc2ccccc21
",4.0585,0.726667226064,2.091912124584009
"Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2cc(Cl)ccc21
",4.9763,0.603008663933,2.1234198740790458
"CSCC[C@@H](C)NC(=O)C(=O)Nc1ccc(F)c(Br)c1
",2.7845,0.786644984508,2.711306045797976
"O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccncc1
",-1.8917,0.632202452958,4.860382707611671
"Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c1C
",5.07596,0.455617482897,2.661108590480225
"COc1ccc(-c2nc(C)cc(=O)n2CC(=O)Nc2cc(C)ccc2C)cc1
",3.48286,0.7224659506559999,2.0413235209940237
"Cc1cc(C)c(-c2csc(NC(=O)[C@@H]3C[C@H]3C)n2)cc1C
",4.32986,0.878187164719,2.89010300955818
"Cc1ccccc1[C@H](O)CNC(=O)Nc1cnn(-c2ccccc2F)c1
",3.17492,0.648948043788,2.6596531425036005
"Cc1cc(NC(=O)c2sccc2/C=C/C(=O)[O-])ccn1
",1.46692,0.8717523162340001,2.8822144217650654
"COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)c1
",4.28342,0.5642122322349999,2.670441552485199
"CC(=O)N(C)c1ccc(NC(=O)C[NH+]2CCC(C)CC2)cc1
",0.9226,0.882048518822,3.4107755639963404
"COc1ccc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)cc1F
",1.3782,0.8848446701430001,2.5826538329041817
"F[C@@H]1CC[NH2+]Cc2ccsc21
",1.2258,0.61310131151,5.12786158029351
"C[C@@H]1Nc2ccc[nH+]c2N[C@H]1C
",1.1151,0.610474828214,5.2946130724676435
"N#Cc1ccccc1Oc1ccc(C(=O)NCc2cccnc2)cc1Cl
",4.3289800000000005,0.70119756659,2.0183784125405837
"COC(=O)[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
",1.9804,0.743380353781,3.0106737246241835
"CC1(C)CCN(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1
",1.0195,0.8002308700849999,2.7021773338529758
"Cc1cc(C)n2c(CN(CCc3ccccn3)Cc3ccc(F)cc3)cnc2n1
",4.12514,0.458763759021,2.604848987455292
"Cc1cc(F)ccc1-n1ncc(S(C)(=O)=O)c1N
",1.30552,0.901199409897,2.4153375413765303
"C[C@H](Cl)C(=O)Nc1ccccc1C(=O)NC(C)(C)C
",2.7807,0.83276612931,2.3736424759823382
"CNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
",2.28652,0.782560006858,2.360848164582226
"O=C1CCc2cc(NC(=O)[C@H]3CCN(c4cc(F)cc(F)c4)C3=O)ccc2N1
",2.8411,0.792230948706,2.9417098366141547
"Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCC[NH+](C)C)O2
",-0.26458000000000004,0.655705549799,3.713065015747983
"O=C1/C(=C\c2ccccc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
",4.8148,0.442668778084,2.214060897635504
"Cc1ccc(S(=O)(=O)C(=O)Oc2ccc(Br)cc2)cc1
",3.73022,0.748512989474,2.179109921265564
"Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCCC3)s2)cc1
",3.12532,0.854395615529,2.062726582993209
"C[C@@H]1CC(Nc2cccc(OC3CCCC3)c2)C[C@@H](C)O1
",4.3759,0.85441628817,3.0305792291108453
"CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
",5.1111,0.6314627562430001,2.039376890711061
"Cc1ccc(OCC(=O)NC2CC2)c(C)c1
",1.96084,0.844943646521,1.6439925312923869
"C#CCO[P@@](=O)(OC)OC=C(Cl)Cl
",2.6838,0.422208236153,4.501860015498321
"C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)C(=O)NCc1ccccc1
",2.8381,0.8619273486460001,3.019094127326944
"O=C(c1ccc(-c2ccccc2Cl)o1)N(CC(F)(F)F)c1ccccn1
",5.2041,0.600910978317,2.403916106955757
"Cc1cc(Cl)cc(C(=O)O[C@@H](C)[C@H]2CCCO2)c1
",3.37272,0.7735501620730001,3.1256528556037546
"COc1ccc(CCCNC(=O)Nc2cnn(-c3ncccn3)c2)cc1
",2.4252,0.637002453411,2.2295586392612314
"CCN(Cc1ccccn1)C(=O)N[C@H](C)c1nc(C2CCCC2)no1
",3.4149,0.8509995009610001,2.9718985378652327
"[NH3+][C@@H]1C[C@@H]1NC(=O)N1CCCCC1
",-0.4353,0.5919510521670001,3.5981807180822045
"CCc1cccc(CC(=O)N[C@@H](CO)c2cccc(OC)c2)c1
",2.6499,0.8230474842800001,2.3525008320588725
"COC(=O)[C@@H](c1ccccc1)[NH+]1CCN(C/C=C/c2ccccc2)CC1
",1.8146,0.81191698523,3.6391003741482018
"CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2cccc3ccccc23)C1=O)C(=O)[O-]
",0.4595,0.739319987048,3.4272618529883223
"c1ccc(-c2n[nH]c(SCCOC[C@H]3CCCO3)n2)nc1
",2.1544,0.626163202022,3.1284785594833964
"O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc12)[NH+]1CCN(c2ncc(Br)cn2)CC1
",0.5699,0.618241783164,4.245748713077061
"O=C(CN1CCCOC1=O)N1CCN(c2nccs2)CC1
",0.634,0.83428633402,2.4504095725128767
"O=C([O-])c1ccc2nc(C3CCCCC3)[nH]c2c1
",1.9741,0.881049344968,2.599183177471204
"Cc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1
",0.90102,0.909718201421,2.3143938882224546
"CC(=O)Nc1ccc(Cl)c(NC(=O)C(=O)N[C@@H]2CCCc3c2cnn3C)c1
",2.1642,0.7016289231239999,2.8630874942958418
"CCc1cc(C(=O)N2CCC[C@@H](C)C2)c2c(C3CC3)nn(-c3ccccc3F)c2n1
",4.8715,0.5940732646010001,3.023086605919992
"Cc1cc(CN2C(=O)C[C@]3(CCSC3)C2=O)on1
",1.36522,0.764527480068,3.860792608554615
"Nc1c(C(=O)c2ccc(Cl)cc2)cnn1-c1cccc(Cl)c1
",3.9923,0.711915469274,1.9860836549535072
"CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
",4.3485,0.790816690013,2.1685524233764824
"Cc1cc(Br)ccc1C[NH2+]Cc1ccccc1
",3.02112,0.881847616642,2.8857387953413416
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)[C@@H](C)NC(=O)c2cccs2)C1
",2.3042,0.812872071006,3.2573295345667628
"Cc1cccc(OCC(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c1
",2.84832,0.79811815381,2.7276968033343323
"COc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OCc1ccc(Cl)cc1
",4.1027,0.37514089604,2.130432403778915
"Cc1ccccc1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)[O-]
",-0.77478,0.6770185279909999,2.789703433360648
"C1C[C@H](O[C@H]2CCO[C@]3(CCSC3)C2)C[NH2+]1
",0.3934,0.779845070802,5.862554803491022
"Cn1c(CNc2cccc(CN3C(=O)CNC3=O)c2)nc2ccccc21
",2.2372,0.6942543916349999,2.305874412540584
"Cc1cc(NC(=O)N2CCN([C@H](C)C(F)(F)F)CC2)ccc1N(C)C
",3.16132,0.8895100382760001,2.904773824891638
"CCn1cc(C(=O)NC[C@H](C)Oc2ccccc2F)cn1
",2.2394,0.889879773682,2.616336261103811
"CCOc1ccc2nc([C@H](C)O)[nH]c2c1
",2.0149,0.811252375617,2.5943372886243754
"Cn1c(=O)n(CC(=O)N(Cc2ccccc2)CC(F)(F)F)c2ccccc21
",2.9311,0.680379516663,2.2132847310687893
"CN(C)C(=O)c1cccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c1
",2.5719,0.7748202758670001,2.260936982782976
"O=C([O-])CSc1ccc(C(=O)[O-])cc1
",-1.1079,0.619675293604,3.1682951605909238
"Cc1ccc(C(=O)N(C)[C@@H]2CCCC[C@@H]2C[NH3+])c(F)c1
",2.0068200000000003,0.908247525066,3.513004805422858
"Cc1ccccc1-n1nc(C)c(C[NH+](C)Cc2[nH]nc3c2CCCC3)c1C
",2.61436,0.728992943281,3.9126857760141234
"Cc1nn(C)cc1[C@@H](C)NC(=O)Nc1ccccc1N1CC[NH+](C)CC1
",0.94592,0.774371106516,3.713896733196506
"O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccccc1
",1.775,0.587410882535,1.7202553671123155
"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)c1cccc(Cl)c1
",3.7459,0.588578306365,2.7418889946887277
"CCOc1ncccc1C(=O)Nc1cccc(Cl)c1C
",3.69442,0.908208589536,1.849330905281548
"O=C(NCc1ccccc1Cl)NC[C@@H]([C@H]1CCOC1)N1CCOCC1
",1.8765,0.810573417191,3.1268631736915387
"CCCc1ccc(-c2nc(NC(=O)Cc3c(C)[nH]c4ccnn4c3=O)sc2C)cc1
",3.89664,0.477696064519,2.778738648122806
"CNC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C)C2
",3.6239,0.8686695660729999,2.5397737623950256
"CN(CCc1ccccc1)C(=O)NCCOc1cccc(F)c1
",3.0886,0.787823047131,1.8768663464004085
"Cc1cc(C(=O)Nc2ccc(C#N)cc2)nn1-c1ccccc1
",3.3047,0.792473334976,1.908850961785024
"COc1cc(CC(=O)NCc2cc(C(C)C)no2)ccc1C
",2.97392,0.8819676347609999,2.19672209615271
"COc1ccc(-c2cc3c([O-])nnc(SCc4nc(-c5ccccc5)oc4C)n3n2)cc1OC
",4.13782,0.30905592397,2.8448577015281966
"O=C(Cn1cnnn1)N(Cc1cccs1)C[C@@H]1CCCO1
",0.9424,0.805666009978,3.0180814308056223
"CNC(=O)[C@H]1CCCN(c2ccc(-n3nc(C)cc3C)cn2)C1
",1.84654,0.945320991911,2.766015151585501
"CNc1ccc(CN2CCn3c(nnc3-c3ccccc3)C2)cc1[N+](=O)[O-]
",2.9108,0.5483589935050001,2.340909985506661
"C[C@H]([NH3+])[C@H](Sc1ccncc1)c1ccccc1
",2.5454,0.839389210099,3.3965048026611875
"Cc1nn(C)c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1C
",1.54294,0.8727363988339999,4.460167305134781
"CC(=O)c1ccc(N2C(=O)c3cnc4c(c(-c5ccc(Cl)cc5)nn4C)c3C2=O)cc1
",4.2919,0.34256217285,2.4254946850347583
"CC(C)n1cnnc1C[NH2+][C@@H](C)[C@@H](C)c1ccccc1
",2.1146,0.879452205085,3.9723540162120687
"Cc1ccccc1Nc1ncnc(Oc2ccccc2)c1[N+](=O)[O-]
",4.22912,0.535847856517,2.0577819678696176
"CCOC(=O)C[NH+]1CCCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
",2.1056,0.7612635803300001,3.999771838594431
"CCN(Cc1ccccc1C)C(=O)C[C@H](NC(N)=O)c1cccs1
",3.20472,0.796211387292,2.7096454041860696
"CCC(=O)Nc1ccc(Cl)c(NC(=O)NCC2(CC)CC2)c1
",4.0002,0.7140367625399999,2.222891818725218
"COc1ccc([C@H](C)C(=O)N(C(C)C)C2CCOCC2)cc1
",3.2147,0.825413454436,2.7902869577404155
"C[C@H]1CN(c2cc(CNC(=O)CCCC(C)(C)C)cc[nH+]2)CCO1
",2.5584,0.867930593869,3.818213946091925
"CC(=O)c1cccc(NC(=O)CCCCl)c1
",2.8467,0.629911311382,1.7210400837399398
"Cc1cc(NCc2nc(C)cs2)c2ncccc2c1
",3.92024,0.7566519319239999,2.2750500624056347
"Cc1nn(CC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)c(C)c1[N+](=O)[O-]
",3.40812,0.467648067889,3.0619404173727656
"C[C@@H](NC1CC[NH+](Cc2cccc(F)c2)CC1)c1ccccc1
",2.7238,0.86334064729,3.608971890965523
"O=C(NCCn1ncc2c(N3CC[NH+](Cc4ccccc4)CC3)ncnc21)c1cccs1
",1.2229,0.449867261191,3.3379095966469485
"O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1F)NCc1nc(-c2ccccc2)no1
",1.8826,0.605785228795,2.8032329283679083
"Cc1ccc(NC(=O)NCCO)cc1C(F)(F)F
",2.1276200000000003,0.783975514107,1.9936471567611456
"C[C@@H](NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)c1ccccc1
",2.119,0.616053451962,4.533230329626363
"CC(C)C[C@H](CCO)CNC(=O)N1C[C@H](C)CC[C@@H]1C
",2.8611,0.7818774540610001,3.4994168090250266
"CCc1ccc([C@H](Cl)c2ccc3[nH]c(=O)oc3c2)o1
",3.6047,0.725379853576,3.195649450341312
"CC(C)[C@H](C)C(=O)N[C@H]1CCC[NH2+][C@H]1C
",0.509,0.718891123303,4.686285414488788
"Cc1cc(C)cc(-n2nc(C)cc2NC(=O)Cn2ccc(=O)[nH]c2=O)c1
",1.28626,0.746093911627,2.419650643309815
"COc1ccc(-c2cc(C(=O)NCCc3nc(C(C)(C)C)cs3)n[nH]2)cc1
",3.8118,0.656401360681,2.4491318322833653
"Cc1cc(=O)n(C)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl
",3.39462,0.838364205926,3.3186642248277742
"Cc1ccc(NC(=O)c2sc(Cc3ccc(F)cc3)nc2C)cc1S(N)(=O)=O
",3.38954,0.648665045423,2.220718034173151
"NC(=O)[C@H](NS(=O)(=O)CCCF)c1ccccc1
",0.4920000000000001,0.773442259094,2.7904616680258734
"CCc1ccccc1N1C(=O)/C(=C(\C)c2ccc([N+](=O)[O-])cc2)SC1=S
",4.9531,0.309150205577,2.4803448740790444
"Cc1nc(-c2cccc(NC(=O)NCc3ncoc3C)c2)no1
",2.6631400000000003,0.763754548995,2.5837020107360704
"CCc1n[nH]c(S[C@H](C)C(=O)Nc2cc(C)c(Cl)cc2OC)n1
",3.45682,0.759816715931,2.9633219647723137
"Cc1c(C(=O)NC[C@H]2C[C@]23CCc2ccccc23)cnn1C
",2.36242,0.945456781202,3.73437234123444
"COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OC(C)C
",2.3775,0.653758971246,2.340410220666524
"O=C(NCc1cccc(-c2ccccc2)c1)c1cc2ccoc2cn1
",4.4248,0.5771005507729999,2.08901381413922
"CC(=O)N1CCN(C(=O)[C@@H](Sc2cc(C)ccc2C)C(C)C)CC1
",3.11084,0.775108877124,2.8285744547910348
"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Oc1c(Cl)cc(Cl)cc1Cl
",4.9689999999999985,0.480682755591,2.4172018727691955
"COc1ccc(CNC(=O)c2cnn(C(C)(C)C)c2)c(OC)c1OC
",2.5939,0.866979289947,2.3794661683033396
"CCOC(=O)C1=C(CCl)NC(=O)N[C@H]1c1cccc(Cl)c1
",2.7499,0.655741507553,2.8088546489112094
"Nc1ccc2c(c1)CC[C@@H]2NC(=O)c1n[nH]c(C2CC2)n1
",1.6816,0.752610871372,3.138398999043836
"COCc1noc(-c2cc3ccccc3o2)n1
",2.6292,0.6894560412109999,2.264075197225172
"CC[C@H](C)n1ncc(C(=O)Nc2ccc(NC(=O)NC)cc2)c1C1CC1
",3.7351,0.7163324870190001,2.815980637306096
"COc1cc(C(=O)NCC(F)(F)F)ccc1OCc1ccc(Cl)cc1
",4.2197,0.7914852033040001,1.8680967211264736
"CC[C@](C)(NS(=O)(=O)Cc1cc(C)on1)C(=O)[O-]
",-0.67898,0.767801129667,3.658001966633041
"O=C(Cc1ccc(F)cc1)NCCOc1ccc2nnc(-c3ccccc3)n2n1
",2.6681,0.488146490835,2.217639763150185
"CC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccs3)=NN12
",3.449,0.769856113293,4.602320449116141
"CC(C)c1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)cc1
",2.9603,0.724659287245,2.112671280926399
"COc1cc(OC)cc(C2(O)CC[NH+](Cc3c(F)cccc3F)CC2)c1
",2.0485,0.8574556830779999,3.4346731143319436
"Cc1cc(C(=O)N2CCC[C@H](n3cc[nH+]c3)C2)c(C)n1CC1CC1
",2.60784,0.848699582219,3.7936103092985176
"Cc1cc2c(cc1C)O[C@H](C(=O)N1C[C@@H](N3CCOCC3)[C@H](C)C1)C2
",1.78604,0.826148681498,3.5968302924248934
"CCCCOC(=O)[C@@H](C)NC(=O)c1cc(Br)cnc1Cl
",2.9591,0.47463273602,2.6654342509261806
"O=C1/C(=C\c2ccco2)COC/C1=C/c1ccco1
",2.9389,0.7680363817550001,2.8836909764915504
"Nc1nc(Sc2nnc3n2CCCCC3)ncc1[N+](=O)[O-]
",1.4361,0.517715755259,2.813522081970632
"COc1ccc2cc3cc(C(=O)NCCCOC(C)C)oc3nc2c1
",3.5345,0.649402443984,2.424619600206979
"CS[C@H]1CC[C@H](NC(=O)c2cc(-c3csc(C)n3)c[nH]2)C1
",3.46052,0.887003342925,3.5151707423517013
"CC[NH+](CC)[C@H](C)CNC(=O)N(C)[C@H](C)c1ccccc1
",1.7022,0.794685939263,3.9269151553071673
"CCn1nc(C)cc1C(=O)Nc1cc(C(C)(C)C)ccc1O
",3.46682,0.8346033641959999,2.2283416101202644
"CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H](C)c2ccccc2)cc1
",3.1155,0.8328032837360001,2.673662233601858
"CN(CC(=O)N1CCC[C@H](N2CCNC2=O)C1)c1cnccn1
",-0.071,0.8655899120039999,3.1408875991379475
"CCOC(=O)CO/N=C(\N)c1nonc1N
",-1.1482,0.293956877794,2.8104586152084714
"CCc1cnc(NC(=O)[C@H]2CSCN2C(=O)C2CCCC2)s1
",2.7357,0.911413257373,3.0067165379962257
"CC(=O)Nc1cc(NC(=O)N2CC[NH+](C3CC3)CC2)c(F)cc1F
",0.818,0.7755666562019999,3.4892488879061023
"CC(C)(C)c1nn(-c2ccccc2)cc1C[NH+]1CCC(OC[C@@H]2CCCO2)CC1
",2.9127,0.806527290335,3.975837772660365
"COC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
",3.68292,0.539965515754,2.8643915631722567
"C[C@H](NC(=O)N[C@@H](C)[C@@H](C)c1ccccc1)c1cccc(C#N)c1
",4.11068,0.837242624783,3.0624724705130064
"COc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(Cl)c4)[C@H]3C2=O)cc1
",2.842,0.7699715113969999,3.1114822038987864
"Cc1ccccc1Cc1c(C)[nH]c(=S)[nH]c1=O
",2.64013,0.79752605137,2.3462875311040587
"COc1cc(/C(C#N)=C/c2c[nH]nc2-c2ccc(C)cc2)ccc1[N+](=O)[O-]
",4.3661,0.395760436885,2.7370425610283053
"CN(C)C(=O)c1cc(NC(=O)CCCC[C@@H]2CCSS2)ccc1Cl
",4.6944,0.520779427552,2.9112991355293545
"CCOC(=O)c1cccc(NC(=O)C(=O)N(C)Cc2cccs2)c1
",2.5219,0.665676296146,2.1316716099601667
"CCOC(=O)C[C@@]1([NH3+])CCSc2ccccc21
",1.5728,0.8383675013099999,3.597979268144531
"Cc1c(NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c(=O)n(-c2ccccc2)n1C
",1.86052,0.5420460107230001,2.451277459258506
"C[C@@H](NS(=O)(=O)c1cc(Br)ccc1F)C(=O)N1CCCC1
",1.8774,0.874454234053,2.558548310784726
"CCn1cc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cn1
",4.60902,0.494657384663,2.5197877000997604
"CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3)cc2s1
",4.2872,0.6984635286349999,1.8101565498094183
"COC[C@@H]1CCCN1C(=O)Nc1ccc(COC(C)(C)C)cc1
",3.6444,0.877136285025,2.6363389977393474
"C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21
",2.5064,0.524038458292,2.6372052420639367
"Cc1cc2occ(CC(=O)Nc3ccc(Sc4nncn4C)cc3)c2cc1C(C)C
",5.32552,0.441047901909,2.583129960340001
"CC(C)(C)N1C[C@@H](C(=O)n2ccnc2)CC1=O
",1.1703,0.7430537518320001,3.2417104554355003
"CCOCCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1
",3.47252,0.536587647903,2.398788686342959
"CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)C2CCC2)C1
",4.35942,0.7449549324950001,2.8726440719833413
"Cc1cnc(S[C@@H]2CC[C@]([NH3+])(CO)C2)nc1
",0.40262,0.766435479561,4.544916366498633
"COCCOCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
",1.00898,0.7419902639560001,2.186262849896909
"N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2cccs2)cc1
",2.77358,0.924538376529,2.7578526341029828
"CCCn1c(=C(C#N)C#N)s/c(=C/c2cccc(F)c2)c1=O
",1.48556,0.8701449016060001,2.7119147821552296
"COc1ccc(NC(=O)[C@@H]2CCCCC[C@@H]2[NH3+])cc1OC
",1.8331,0.837293596222,3.1598138583882083
"C[C@H](c1ccco1)N(C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)C1CC1
",2.7976,0.883694874216,4.099074099761449
"COc1cccc(CCC(=O)N2CCC[C@H](c3nc4ccc(C)cc4[nH]3)C2)c1
",4.2187199999999985,0.695360931103,2.6286883933597984
"CC(=O)Oc1ccc2nc[nH]c(=O)c2c1
",0.8484,0.5603814877709999,2.223044107814905
"CC/[NH+]=C(/NCCC(F)(F)F)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",0.388,0.531383385933,4.848284580084651
"C[C@@]1(NC(=O)c2ccc([N+](=O)[O-])o2)CCS(=O)(=O)C1
",0.4948,0.651198995632,3.2513140053941023
"O=S(=O)(CCOC1CCCCCC1)Cc1ccccc1Cl
",3.9942,0.714470646145,2.210697466586016
"N#Cc1ccc(SCC(=O)OC[C@@H]2CC=CCC2)cc1
",3.5498800000000004,0.46067501008,2.9153660811649065
"Cc1ccc(CN2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(O)c1
",3.22112,0.711091151548,3.3916008085251064
"CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(OCC(N)=O)cc2)C1(C)C
",2.7276,0.787848500432,2.9759987311216545
"Cc1noc(C)c1CCNC(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",4.48824,0.7498964572460001,3.225864784925391
"CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC[C@@H]21
",3.3285400000000003,0.7629817732899999,3.3285684992573783
"CCc1ccc(C2=C[C@H](C(=O)N3CCN(C(=O)[C@@H]4NSc5ccc(C)cc54)CC3)N=N2)cc1
",3.75512,0.683181755704,3.964494766507936
"Cc1noc(C)c1[C@H](C)NC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl
",4.57914,0.836810496983,3.4701085521751893
"Fc1ccccc1[C@@H]1C[C@H](c2ccc(Br)s2)Nc2nnnn21
",3.7825,0.713333708334,3.812717450260136
"Cc1cnc(C[NH+]2CCC[C@](C)(CO)C2)o1
",0.16032000000000002,0.79007162597,5.1271102126524815
"CC[NH+](CC)CCNS(=O)(=O)c1c(C)cc(N)cc1C
",0.08864,0.641551235051,3.543352079861685
"CC1(C)CSC[C@](O)([C@H](F)C(=O)[O-])C1
",-0.0314,0.731884124991,5.064394630688594
"CNc1nc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nc2c1C[NH+](C)CC2
",1.5191,0.604942824481,4.091765440906545
"C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NC1CC1
",1.4612,0.8861045152789999,2.4011574109384224
"O=C(NCc1ccc(-n2ccnc2)c(F)c1)[C@H]1CCCN1S(=O)(=O)c1cccs1
",2.5424,0.645104409376,2.9197811527742257
"CCS(=O)(=O)NCCCNC(=O)Nc1ccc2c(c1)oc1ccccc12
",3.0369,0.546462460207,2.2324371817713526
"COc1ccccc1NC(=O)COc1ccc2ccccc2c1C=O
",3.6784,0.67907149017,1.873430082330488
"N=C1NC(=O)N(C2CC2)[C@@H]1C1CCOCC1
",0.94647,0.7422707735690001,3.705630007806152
"Cc1cc(C(=O)N[C@@H]2CC[S@](=O)C2)c(C)n1C1CCCCC1
",2.8609400000000003,0.92316192304,3.4856895113643542
"CCOc1ccc([C@@H]2NC(=O)c3cc(Cl)ccc3N2)cc1OC
",3.6014,0.8751599838680001,2.666103435609168
"CN(C)C(=O)Cn1c(CCl)nc2cccnc21
",1.2583,0.7821474217759999,2.381533357617972
"O=C(C=C1CCSCC1)Nc1ccccc1Br
",3.841,0.8143375250939999,2.7111529240697543
"COc1ccc([C@@H](C)NC(=O)Cn2ccn(-c3ccccc3OC)c(=O)c2=O)cc1
",1.8938,0.6057354899149999,2.66189523552568
"CNS(=O)(=O)c1cccc([C@@H](C)[NH2+][C@H]2CC(=O)N(C3CC3)C2)c1
",-0.0176,0.787035470981,3.9994483234647937
"Cc1ccc(-c2nc(CNC(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)co2)cc1
",4.63492,0.819975041183,3.170390847421128
"CCc1ccccc1NC(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O
",3.18062,0.8595513556479999,2.407333571310048
"CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCO3)cc1
",2.172,0.871724058255,1.970354070958344
"Cc1ccc(C)c(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1
",3.61144,0.82304024958,3.683199959809008
"Fc1cc(Cl)cnc1N1CCc2ccccc2CC1
",3.4793,0.775307520961,2.0857278246433992
"Cc1cc(NC(=O)[C@H](C)[S@](=O)Cc2ccc(F)cc2)no1
",2.3980200000000003,0.920481071496,3.1455905566753084
"CC(C)(C)OC(=O)NCC1(NC(=O)c2cccc3cn[nH]c23)CCCC1
",3.1302,0.771822146943,2.6798642629093923
"CCC1CCC(C[C@@H](O)C(F)(F)F)(C(=O)[O-])CC1
",1.6362,0.849059865565,3.853683472361354
"CC1(NC(=O)Nc2ccc3c(c2)COC3)CCC1
",2.7809,0.83766156498,2.485531263095988
"Cc1cc(C)cc(C(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)c1
",4.52494,0.722726005814,2.3293185438689505
"CCOC(=O)c1c(NC(=O)[C@H]2CN(C)CCO2)sc(C)c1CC
",2.06472,0.834931323327,3.0100824043327528
"O=C1Cc2cc(I)ccc2N1C[C@H]1C[C@H]2CC[C@@H]1C2
",3.6165,0.7129667731780001,4.264751647842207
"O=C(Nc1ccc(O)cc1)[C@H]1CC=CC[C@H]1C(=O)[O-]
",0.6629999999999999,0.627988035475,3.31098896820167
"Cc1cc(CN[C@@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)ccc1-n1cncn1
",2.30132,0.6951570553740001,4.140554211829709
"CCCOCC[C@@H]1CCC[C@]1([NH3+])C(N)=O
",0.0692,0.631644062079,4.2131644245883635
"COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@](O)(C(F)(F)F)N(C)C(=O)N2C)cc1OC
",3.4921,0.687377328967,3.5243628752901106
"CN(CCS(C)(=O)=O)c1cccc(/C(N)=N/O)n1
",-0.3431,0.340073414186,2.8401721567611453
"COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1O
",3.9829,0.433308894656,2.373019637133794
"Cn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)nc2ccccc21
",4.3456,0.637802664631,2.8306732797471237
"C[C@@H](SC1CCCCC1)C(=O)N[C@@H]1CCCC[C@H]1C
",4.1357,0.807890409838,3.2455140597222094
"CCc1nnc([O-])c(C(=O)NC[C@](C)(O)c2ccc(F)cc2)c1CC
",1.4516,0.833191577102,3.469454533340345
"COc1ccc(NC(=O)c2cc3c([nH]c2=O)CC[C@H](C)C3)c(OC)c1
",2.7692,0.8901072631810001,2.7089929884146815
"COc1ccc(C(N)=O)c(OCc2nc(-c3cccs3)no2)c1
",2.4846,0.7438373854279999,2.1987768359108983
"O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc(Cl)cc1F
",3.2941,0.471694570828,2.2628748565348658
"COCCNC(=O)CCC1CCN(C(=O)c2ccco2)CC1
",1.6746,0.7842502840369999,2.114006873670272
"CCOC(=O)C1=NN(c2ccc(C)cc2[N+](=O)[O-])[C@H](C(=O)[O-])C1
",0.15092,0.44035169719,3.326590982851008
"CC(C)[NH+](Cc1cnc(N(C)C)s1)C[C@H]1C[C@@H]1C
",1.6584,0.853798261175,4.874615798599862
"COc1ccc2c(c1)[C@H](O)[C@H](Oc1ccc(C)cc1)CC2
",3.43082,0.918739163659,2.797653819274778
"Cc1[nH+]ccn1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
",3.80122,0.6990394514689999,3.1974255904373776
"Cc1cccc(OC(F)F)c1NCc1c(F)cccc1Cl
",5.00102,0.8029917506540001,2.2054741244109497
"O=C(Nc1ccc(Br)cc1)c1cccnc1NCc1ccccc1
",4.7085,0.642434972679,1.7513998369570505
"CCNC(=O)C1CN(C(=O)C(=O)Nc2cnn(Cc3ccccc3)c2)C1
",0.4644,0.777763216259,2.280421691781891
"COc1ccc(C2=Nc3ncnn3[C@H](c3cccc(Br)c3)C2)cc1OC
",4.1717,0.619201616346,2.8843565603830204
"CCc1ccc(N(C)[C@@H]2CCC[C@H]([NH3+])C2)cc1
",2.2383,0.854651988688,3.5972402422216274
"Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCC3=c4cc(C)ccc4=[NH+]C3)C2)c(C)c1
",0.35366,0.791517188557,3.620740412703248
"COc1cc(NC(=O)c2cc(C(C)C)no2)cc(OC)c1OC
",3.0761,0.869850121292,2.2071771356111967
"Cc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1-n1cccc1
",4.82452,0.643239754971,2.724588622162125
"C[C@@H](NC(=O)Nc1ccc(F)cc1F)c1ccc(Cl)cc1Cl
",5.1543,0.7625328439419999,2.3485433511830376
"CC[C@@H]1CCCCN1C(=O)COc1ccc(C(N)=O)cc1
",1.9554,0.905582540519,2.3342079690568753
"O=C(Nc1nncs1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2
",4.3617,0.7812851162440001,3.704566809966279
"CCn1c(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2ccccc2c1=O
",3.013,0.615334295418,2.8730222042500198
"O=C(O[C@@H](c1ccccc1)c1ccccn1)c1cnc2ccccc2n1
",3.9712,0.507346960043,2.5972214714719293
"CNC(=O)[C@H]1CCC[NH+]1Cc1ccc(OC)cc1OC(F)F
",0.5899,0.823090646189,4.2995260528767805
"CCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2F)C(C(C)=O)=C(C)N1
",3.4069800000000003,0.753544069185,2.974516525713464
"CCCSc1nnc2ccc(C(F)(F)F)cn12
",3.2502,0.781570599197,2.4147818027898182
"CC[NH2+]Cc1ccc(COc2ccc(Br)cc2C)nc1
",2.81482,0.875234985997,2.986820248832734
"CC[NH+](C)C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2F)C1
",1.0948,0.6582068371109999,3.9514621480802017
"COc1cc(C)nc(N2CCC([NH2+]CCOc3ccccc3)CC2)n1
",1.4048200000000002,0.7782758850820001,3.0960687282735866
"FC(F)(F)c1cccc(C[NH2+][C@@H]2CCOC3(CCC3)C2)c1
",2.8705,0.905404819825,4.3228176892591526
"COCCN1CCC[C@@](O)(C[NH+]2CCN(c3ccccc3)C(=O)C2)C1=O
",-1.082,0.7103151443719999,4.126785114501696
"COc1ccc(O[C@H](C)C(=O)NNc2c(C)cc(C)cc2C)cc1
",3.53106,0.777972388007,2.4712058049793058
"Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1F
",4.28902,0.828043019375,3.31625285720512
"Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3o2)n1
",2.96544,0.7384989521709999,2.2118178626812632
"Cc1c(Cl)cccc1NC(=O)CNc1cccc(NC(=O)C2CC2)c1C
",4.35594,0.6765900478460001,1.9803737202328942
"CCc1cccc(NC(=O)C(=O)NC[C@H](O)C(C)(C)C)c1
",1.7107,0.745061818378,2.5955780100328467
"CC1CCC(CN(C)C(=O)C(=O)Nc2ccc3c(c2)COC3)CC1
",2.94,0.8591460754420001,2.5679601795556284
"COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1OC
",2.8301,0.875529237429,2.321738811435372
"COc1ccc(NC[C@@H]2CN(C)CCO2)cc1Br
",2.2002,0.926206868531,2.7110940625221343
"[NH3+]C[C@H]1CCCC[C@H]1N1CCOCC1
",0.1193,0.7041437137279999,3.711602698230808
"Cc1nccn1-c1cncc(N2CCC(OCC[NH+]3CCCC3)CC2)n1
",0.6348199999999999,0.837008313435,3.802433685267857
"COc1ccc(OC)c(C(=O)Cn2cncn2)c1
",1.1782,0.7512846804709999,2.085971987077889
"Cc1ccc([C@@H]2C[C@H]2C(=O)NCCc2nnc(-c3ccccc3)o2)s1
",3.56892,0.717637236607,3.1019799281699374
"Cc1c(CNC(=O)c2cn(C[C@H]3CCC[NH2+]C3)nn2)oc2ccccc12
",1.23612,0.7298430359070001,3.8373517911522512
"CC(C)N(CC(C)(C)O)C(=O)N[C@H]1CCCC[C@H]1OC1CCCC1
",3.4477,0.761910910396,3.5283580377976627
"C[C@@H](CC(=O)Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1
",4.5277,0.644630183007,2.404723944998404
"COC(=O)C[C@@H]1C(=O)NCCN1CC#Cc1ccc(Cl)cc1
",1.055,0.677107674674,2.9824430534162905
"CC[NH2+]C[C@@H]1CCO[C@H]1c1cc(OC)c(OC)c(OC)c1
",1.3733,0.834449589091,3.8995645754677386
"CNc1ncccc1S(=O)(=O)N1CC[NH+]2CCCC[C@@H]2C1
",-0.435,0.824762098416,4.465259203890162
"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CCSc1nccc(=O)[nH]1
",-1.2659,0.531532490148,4.743676268959322
"O=C(NCCNc1ccccc1)Nc1cccc2cccnc12
",3.4684,0.618659122085,1.8752741621141065
"Cc1cccc(C)c1NC(=O)CNCc1cc(F)ccc1Br
",3.93334,0.8146529399779999,1.9924935967832267
"Cc1ccc([C@H](C)NC(=O)CS(=O)(=O)Cc2noc(C3CC3)n2)cc1C
",2.35604,0.7952759212649999,2.9683852147708847
"C[C@H](NS(=O)(=O)CC1CCC1)[C@@H]1CCOC1
",1.1309,0.8023061858600001,3.4071156671979343
"Cc1ccc2c(c1)C(=O)N(CCC(=O)N1CCC[C@@H]3CCCC[C@@H]31)C2=O
",3.16232,0.77263181309,2.920753305769887
"O=C(c1nc(C2CC2)n2ccccc12)N(CCC(F)(F)F)CC1CC1
",4.0163,0.760263675822,2.7355743130997183
"COc1ccccc1[C@H]1CC(=O)c2cnc(Nc3ccc(C)cc3)nc2C1
",4.44992,0.713303860433,2.6602598019881487
"CCCc1cc(C(=O)N2CCC(c3cc(C(C)C)n[nH]3)CC2)no1
",3.4934,0.889968937524,2.7150226229945438
"C[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
",4.6166,0.633702806131,2.440965713145749
"CCc1nc(NCc2ccccc2)c(C#N)c2c1CSC(C)(C)C2
",4.69568,0.83970067545,2.7580291840805167
"CCCNC(=O)C[NH2+]C[C@@H]1Cc2ccccc2S1
",0.7929999999999999,0.811832833796,3.840593644840268
"COc1ccc([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)N2CCOCC2)cc1
",2.71822,0.776917863257,2.881471440883127
"O=C1c2cnc3[nH]nc(-c4ccccc4)c3c2C(=O)N1Cc1ccccc1
",3.4211,0.560182579318,2.3193978216238063
"CC[NH2+][C@H](C)c1cccn1Cc1cc(C)on1
",1.47712,0.8598361249690001,4.002832152759915
"N#Cc1ccc(/C=C/C[NH2+]C[C@@H](c2ccccc2)N2CCOCC2)cc1
",2.20838,0.782934061898,3.419123769174228
"CSc1ccc(-c2onc(N)c2-c2ccccc2Cl)cc1
",4.9661,0.6640428977699999,2.2250582358167854
"COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c3cccs3)C1)CC2
",2.7509,0.696458662059,2.8169352937028
"CSC[C@@H](C)NC(=O)Nc1ccccc1N1CCCC1
",3.1598,0.864007261013,2.5689046962703106
"NS(=O)(=O)Cc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
",1.5645,0.6085614569300001,1.9428390976963108
"CC(C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
",3.3768,0.922426357827,2.011866360070236
"Cc1ccc(C(F)(F)F)cc1N/C(N)=N/O
",2.12962,0.302086010972,2.3535935302933857
"O[C@@H](CNc1ncnc2[nH]ncc12)c1cccc(C(F)(F)F)c1
",2.5172,0.6856838152689999,2.9699008320588742
"C[C@@H](CNS(=O)(=O)c1ccc(Cl)s1)NS(=O)(=O)c1ccc(Cl)s1
",2.7617,0.695838811219,3.0839840349601904
"CC(C)[N+](C)(C)C[C@@H](O)COc1cccc2ccccc12
",3.0643,0.818119214474,2.909301333261343
"Nc1nc2ccccc2nc1OCC1CC[NH2+]CC1
",0.5642,0.8604891608670001,3.4247244929750664
"CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(Cn2cccn2)cc1
",2.9616,0.803637307364,2.789390406536865
"CCC[C@H](C[NH3+])[C@]1(O)CCCC[C@@H]1C1CCCCC1
",3.1462,0.779599531034,4.20812688023503
"CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccc(OC(C)(C)C)cc1
",4.4637,0.669860516698,2.504223127829924
"O=C(COc1ccccc1)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
",4.0373,0.353052538749,2.2225288908165077
"CCC[NH2+][C@H](Cc1cc(Br)cs1)[C@H]1CN(CC)CCO1
",2.1158,0.808288191109,4.423650488161173
"OC[C@@H](O)[C@@H](O)/C=N/N(Cc1ccccc1)c1ccccc1
",1.3931,0.539035420662,3.2414802593260688
"CCOc1cc(NCc2ccnc(-n3ccnc3)c2)ccc1[N+](=O)[O-]
",3.1863,0.516881939378,2.3941281592535653
"Cc1ncc([C@@H](C)NCc2ccc(-n3ccnc3)c(F)c2)s1
",3.62712,0.761271351577,3.0176418127214997
"C[C@@H]1CN(C2CCN(C(=O)NCCc3c[nH]c4ccccc34)CC2)CCO1
",2.6051,0.867261428264,2.822393005493504
"Clc1cccc(-c2ccc(CNc3cnn(-c4ncccn4)c3)o2)c1Cl
",4.8412,0.508388265119,2.5584813113260094
"Cc1csc(CS(=O)(=O)CC(=O)NCCc2ccccc2C)n1
",2.03364,0.831119367305,2.3451690998969124
"C[NH+](C)C1(CNC(=O)c2ccc(Br)nc2)CCCCC1
",1.4213,0.8224921064030001,3.4797946415452845
"CCOC(=O)c1coc(N2CC[NH+](Cc3cccc(C)c3)CC2)n1
",1.06482,0.842296832625,3.5924214327525608
"CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O
",3.0647,0.8640349828659999,2.7812260435782488
"Cc1ccc(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)cc1
",3.45172,0.870740589838,2.36863507632677
"Cc1nn(C)c2ncc(NC(=O)NCCCn3cc[nH+]c3)cc12
",1.10412,0.7000745646709999,3.3615999128339737
"C#CCN(CC#C)C(=O)[C@H]1CCCN(C(=O)c2cc(C)cc(C)c2)C1
",2.25064,0.7932873899439999,3.0911650094371383
"C[C@@H](CN1CCOCC1)NC(=O)[C@H]1CCCN(c2cnccn2)C1
",0.5299,0.864302468796,3.0573708050304287
"COc1cc(C(=O)NN2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)ccc1O
",4.2538,0.508814153084,2.4322477045028243
"Cc1ccc(C(=O)N2CC[NH2+]C[C@@H]2C)cc1[N+](=O)[O-]
",0.31092,0.630668159129,3.6841419552722776
"Cc1cnc(C(=O)NC[C@H](O)c2ccc(F)c(F)c2)cn1
",1.52662,0.904543651929,2.6522260016963544
"FC(F)n1ccnc1CN1CCN(Cc2ccccc2N2CCOCC2)CC1
",2.4326,0.7560122940530001,2.463956888002249
"CC(C)(C)C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
",4.4621,0.700406714639,2.535210761787205
"O=C(Nc1ccc(SC(F)F)cc1)c1sccc1S(=O)(=O)N1CCCCC1
",4.4897,0.653562119839,2.332820496250976
"Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1
",2.2464,0.7611477032639999,2.68996800160621
"COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3c(C)n[nH]c3C)C2=O)cc1
",1.91694,0.618887573448,2.8725397232098158
"CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",1.7104,0.676556379756,4.747775668611896
"CCOC(=O)c1s/c(=N/C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)[nH]c1C
",2.56592,0.622028533595,2.9190187676750714
"CCOC(=O)c1coc(N2CCC([NH+]3CCC(O)CC3)CC2)n1
",-0.1403,0.774348712626,3.9473425701766303
"COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(=C(C)C)C(=O)N4)CC2)c1
",2.9516,0.7522360402159999,2.3884284283425856
"COc1ccccc1Nc1ncnc(Cl)c1[N+](=O)[O-]
",2.7904,0.522765979463,2.1220268825666064
"CS(=O)(=O)c1ccccc1NCc1ccc(C2CC2)cc1
",3.5796,0.895317613214,1.8534749111753257
"O=C1CCCN1CCC(=O)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1
",-1.4544,0.7076138997600001,4.2754653577363175
"CC(C)C[C@H](CNc1nc(-c2ccccc2)cs1)C(=O)[O-]
",2.6342,0.850892011967,3.0062017109082437
"O=c1c2c3c(sc2ncn1/N=C\c1ccccc1O)CCCC3
",2.9246,0.730246811174,2.578811644386004
"Cc1ccc(F)c(NC(=O)C(=O)NCC2CC[NH+](Cc3cccs3)CC2)c1
",1.74542,0.68653680707,3.341945342457401
"CCOc1cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC
",4.3779,0.447296300758,2.0398560354124182
"CCSc1nc2n(n1)[C@H](c1cc(OC)ccc1OC)[C@H]1C(=O)CC(C)(C)CC1=N2
",4.0881,0.660394364044,3.711761017799733
"CCOC(=O)c1ccc(N2C[C@H](O)C[C@@H]2C2CCCCC2)nc1
",2.7782,0.8599198274050001,3.085020950837423
"COc1cc(/C=C/[N+](=O)[O-])c(OC)c2c1OCO2
",1.6799,0.604403043573,2.8146720413765305
"CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1N
",2.5892,0.456406808179,2.319267163102511
"C[C@@H](c1ccco1)n1c(SCC(=O)[O-])nc2cnccc21
",1.4756,0.6702210163210001,3.4898420759669118
"COc1cc(C[NH+]2CC[C@@H](NC(=O)c3ccn(C(C)C)n3)C2)cc(OC)c1
",1.0684,0.772001660766,4.124163286186705
"Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)OCO3)c1
",3.28444,0.894240668694,1.7990413014643103
"CCc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)sc1C
",2.7610200000000003,0.8482155668989999,2.4329006867260934
"CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1
",3.3188,0.91395692703,4.040369070425236
"CSCC(=O)N1CCO[C@H](c2nc(C(C)(C)C)n[nH]2)C1
",1.3651,0.922058161685,3.4721128523247824
"CCc1noc(CC)c1CC(=O)Nc1ccc(C(=O)OC)cc1O
",2.4728,0.6217869175999999,2.5060125242697393
"Cc1ccc(CNc2c(-c3ccc4c(c3)CCCC4)c(=O)c2=O)cc1
",3.74892,0.7192355677240001,2.1858512361766422
"O=C(N1CCCC1)N1CCC[C@H]1[C@@H]1CCCC[C@H]1O
",2.2177,0.7927251771770001,3.251292008440158
"CCS(=O)(=O)C[C@@H](C)N(C)C(=O)c1cnn(-c2ccncc2)c1C
",1.47092,0.795267346391,3.0982400169212108
"Cc1cc(-c2ccc(C)c(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1
",4.19944,0.64398880758,2.181056950462356
"CN(C)c1ccc(C(=O)N2CCC(Cn3cc[nH+]c3)CC2)cc1
",1.9206,0.870438964561,3.0791782345122947
"C[NH+](C)[C@@H](CNC(=O)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
",2.4332,0.73038949735,3.225880581208928
"CCC([NH3+])(CC)[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",1.3905,0.825631139395,4.38848999287226
"CCCCCC(C)(C)C(=O)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",2.1185,0.77626802494,4.948172147309582
"C[C@@H](O)CCN(C)C(=O)c1ccccc1-c1nc(C(C)(C)C)no1
",2.877,0.9039911833700002,2.907192916329496
"C[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1
",2.039,0.869002201645,2.8587279266468717
"CCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
",3.4880400000000003,0.6821300879150001,2.4140810225667657
"CSc1ccc([C@@H]2Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3[C@H]3C=CC[C@@H]32)cc1
",5.3118,0.493983018495,3.5792334565223367
"CC[C@@H](C)[C@H]1NC(=O)CN(c2ccn(C)n2)C1=O
",0.2976,0.858094316023,3.61698865466184
"COc1ccc(C(C)=O)cc1CC(=O)Nc1ccnn1Cc1ccc(C)o1
",3.22522,0.638019156639,2.345994382890653
"COc1ccccc1C[C@@H](C)[C@H](O)C(C)C
",2.8907,0.8230501134039999,2.751074506033518
"C[C@H](Sc1ccccc1)c1nc(-c2cnccn2)no1
",3.3799,0.670979390942,2.8077547202873294
"C=CCC[C@@H](O)[C@](C)(CC)[NH+](C)C
",0.6267,0.5950253462089999,5.04399505374654
"O=C(CCc1ccc(F)c(F)c1)N[C@H]1CCN(c2ccccc2)C1=O
",2.8191,0.90070373906,2.498305119663714
"COc1ccc([N+](=O)[O-])cc1C(=O)N(CCC(F)(F)F)C1CCC1
",3.5505,0.569308364714,2.365220544374633
"CSc1ccc(C(=O)N[C@H]2CCC[C@@H]2[NH3+])cc1
",1.3013,0.8046760008399999,3.4373690883754744
"COc1ccccc1-c1nc(-c2cccc(NC(=O)c3cccs3)c2)no1
",4.726,0.520080670383,2.0418858449928408
"Cc1cccc(C(=O)N2CCC[C@H]2c2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)c1
",2.19512,0.518485651461,3.0373125287269915
"CCC(=O)N1CCC[C@H](C(=O)N(C)CCOC)C1
",0.7398,0.7411341523620001,2.6066356083712416
"C#CCOc1ccc(NC(=O)N2CCC[C@@H](COCC)C2)cc1
",2.979,0.8128271250660001,2.6954169697673187
"CCCC(=O)Nc1cccc(NC(=O)Cc2cc(=O)oc3cc(OC)ccc23)c1
",3.7214,0.578510157297,2.089096441221038
"Clc1cccc2c1OCC[C@@H]2NCCc1nncn1C1CC1
",2.9223,0.912641539179,3.170555755029193
"CC[C@@H]1CN(CCOc2ccc(C#N)cc2OC)C[C@H](C)O1
",2.44498,0.807489110547,3.0528096106199376
"Cc1ccc([C@H]2[C@@H](C(=O)Nc3cnn(CC[NH+](C)C)c3)CCC(=O)N2C)cc1
",0.8842200000000001,0.788794189119,3.885424548239
"Cc1ccc(-n2cc(C(=O)NCc3ccc(Br)cc3)nn2)cc1C
",3.5766400000000003,0.728763866011,2.0694253379266705
"CCOCCn1/c(=N/C(=O)Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
",2.1182,0.587835726836,2.637989727020207
"Cc1ccc(OCc2nc(C)no2)c(C[NH2+]C(C)(C)C)n1
",1.52234,0.9120043976,3.3317226655250085
"CN1C(=O)N=C(N)[C@H]1c1cccc(C(F)(F)F)c1
",2.1691,0.840448789221,3.199408881526658
"O=c1c2cccnc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1cccs1
",3.3697,0.532201631307,2.172535951002123
"COCCOc1ccccc1NCc1c(C)nc2sccn12
",3.34152,0.6665192748300001,2.3567108571867568
"C#Cc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)c1
",1.7651400000000002,0.689336508312,3.6969279486224185
"C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCCC[C@@H]1C(=O)N1CCOCC1
",0.5022,0.833263448866,4.16104099478563
"CC[C@H](CC(=O)N1CCOC[C@@H]1C(N)=O)c1ccccc1
",1.283,0.897837437773,3.0204675741639573
"O=C(COc1cccc([N+](=O)[O-])c1)NC[C@H](O)c1ccc(F)cc1
",1.9625,0.5984895080229999,2.4019735327739
"CCOC(=O)c1ccc(NCc2noc(C(C)C)n2)cc1
",2.9818,0.815491036675,2.132564089793318
"CO[C@@H](C)C(=O)NCC(C)(C)[NH+]1CCc2ccccc2C1
",0.5573,0.8483444229520001,4.2267698670201375
"C[C@@H](CNC(=O)c1cccc(-n2cccn2)n1)N1CCOC[C@H]1C
",1.1063,0.901093609858,3.3420060463108885
"O=C([O-])CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
",-0.1273,0.6933979369679999,2.831639925825097
"CC[C@](C)([NH3+])C(=O)NCc1cc(C)c(F)c(C)c1
",1.46934,0.846814048638,3.4569852726886867
"C[NH+](CCN1CCCC1=O)CC1=Cc2cc(Cl)ccc2OC1
",1.2529,0.8959388036720001,3.9771473072269945
"CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
",5.42932,0.49924695609,2.094771861026368
"O=C(C[NH+](CC(F)(F)F)C1CCCC1)Nc1ccccc1
",2.0149,0.86117968878,3.722794148978647
"CCNC(=O)c1ccnc(N2CCO[C@@H](c3ccc4cc(OC)ccc4c3)C2)c1
",3.571,0.702840249775,2.778150410023001
"Cc1cccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)c1
",0.69572,0.820006851906,3.962189716513226
"COc1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)C(C)C)O3)CC2)c(OC)c1C
",1.88092,0.731851719756,4.519380465069345
"CC[NH2+][C@@H](Cc1ccc(C)cc1)[C@@H]1CN2CCC[C@@H]2CO1
",1.3526200000000002,0.896141897067,4.152144087617671
"COc1ccc2[nH]cc(C(=O)C[NH+]3CCC(O)(Cn4cc[nH+]c4C)CC3)c2c1
",0.39322,0.549477359065,4.3644440831242015
"O=C1[C@@H](Nc2ccc3nnc(C4CC4)n3n2)CCCN1Cc1ccccc1
",2.6048,0.752912157179,2.949674212893699
"C[NH2+]CC(=O)N[C@H](C)c1nc2c(s1)CCCC2
",0.3923,0.8343439137180001,3.8838590758368383
"Cc1cc2cc(C(=O)N3CC[C@@H](CN4CCOCC4)C3)oc2cc1C
",2.8439400000000004,0.8542914934270001,2.7901523840190787
"CN(C)S(=O)(=O)c1ccccc1Nn1cccc1
",1.6136,0.921464984962,2.5574575798380685
"CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\NC(=O)c5ccncc5)[C@@]4(C)CC[C@H]32)C1
",5.0619,0.381070759216,4.200810344664997
"CC1(C)C(C[NH2+]Cc2ccc(Br)cn2)C1(C)C
",2.5897,0.907092772601,3.75195273568671
"O=C([O-])[C@@H]1CCCCC[C@H]1NS(=O)(=O)C(F)F
",-0.1728,0.741552345979,3.779505242221628
"Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)Cc2cccc(Cl)c2)no1
",3.35522,0.780518283711,2.7496245412097124
"CCCOCC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C
",3.93772,0.6339421223780001,2.6747940988445578
"CCOC[C@@H]1CCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)C1
",2.7879,0.813295005635,2.7783504609421543
"CC[NH2+][C@H](c1cscc1Br)[C@@H]1CCOC1
",2.1715,0.90662244057,4.864858433925597
"Cc1ccc(-n2nc(C)c(CC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c2C)cc1Cl
",4.10456,0.5906026386550001,2.2523522116512207
"C[C@H](OCC1CC1)C(=O)N1CCN(C(=O)Cc2ccccc2F)CC1
",1.8541,0.79355855403,2.5968688125905075
"Cc1ccc(C)c(-n2nc(C)c(CN3CCO[C@H](C(N)=O)C3)c2Cl)c1
",2.13706,0.907158689145,2.9720519659588778
"CC(C)(C)NC(=O)CNC(=O)c1ccc2cc[nH]c2c1
",1.8124,0.8031536517899999,2.132070760426401
"CCn1c(=S)sc2c(N3CC[NH+](C)CC3)nc(-c3ccccc3)nc21
",2.24389,0.7176240762649999,3.4968204669458727
"CCOC(=O)[C@H]1C[C@@H]2CCC[C@@H](C2)[NH2+]1
",0.444,0.668141204943,5.465463080219618
"CC(C)Cc1cc(C(=O)NC[C@@](C)(O)C(C)C)[nH]n1
",1.745,0.739975419473,3.3765997067515685
"CC[C@@H](NC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2)c1ccncc1
",3.6026,0.831719536031,4.674566850440195
"C=CCOc1ccc(OC(=O)[C@@H]2CC(=O)N(CC)C2)cc1
",2.0252,0.4588249227090001,2.649301841286338
"COc1ccc2c(c1)[C@@]([NH3+])(CCC[C@H]1CCCO1)CCC2
",2.818,0.900100189719,3.722323995819544
"COc1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(C)C(=O)[C@@H]1S(=O)(=O)c1ccccc1
",2.592,0.807338938893,4.193402764057811
"COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc[nH+]2)CC1
",1.5379,0.5878429672600001,3.1546413008366248
"CS(=O)(=O)c1ccc(-n2cc(-c3ccccn3)cn2)cc1
",2.3378,0.745195404851,2.058962081970632
"CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2OCC2CC2)o1
",3.0044,0.804509919604,2.3338973900227966
"Cc1csc(CN(C)[C@H]2CCC[NH2+]C2)n1
",0.60912,0.8341952550630001,4.293954973265315
"O=C(CCOCC(F)(F)F)NCC(=O)N1CCc2ccccc21
",1.6609,0.81398208308,2.2741058787430646
"Nc1c(C(=O)Nc2ccc(Cl)cc2)nnn1Cc1ccc(Cl)cc1
",3.4677,0.728139209507,1.9624128944877568
"CCOc1cc2c(cc1OCC)[C@@H](c1ccc3ccccc3c1)[NH2+]CC2
",3.8461,0.7361223655239999,3.3686449085611567
"C[C@@H](C(=O)N[C@@H](c1ccc(Cl)cc1)C(F)(F)F)n1cccn1
",3.5173,0.91011953233,3.132034325260136
"CCCCS(=O)(=O)NCC(=O)N1CCCCC[C@H]1c1cccn1C
",2.1883,0.817315006214,2.941370088457024
"CN(C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)[C@@H](c1ccc(F)cc1)C1CC1
",1.9838,0.8533201682960001,4.334652232542023
"CCc1ccc([C@@H]2COCCN2C(=O)c2ccnc(OC(C)(C)C)c2)o1
",3.628,0.813385414167,3.2272859850405538
"Brc1ccc(-c2nnc(CSc3nnc(N4CCOCC4)s3)o2)cc1
",3.4795,0.54629606556,2.4543015480269545
"CC(C)CC[C@@H]([NH3+])[C@@H]1CCc2cccnc21
",2.1581,0.830788579213,3.892377904960172
"CC(C)S(=O)(=O)CC(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1
",-0.5026,0.7075345186900001,3.8296767151227566
"CCCNC(=O)CNC(=O)c1ccccc1C(=O)c1ccc(F)cc1
",2.3127,0.7595379797249999,1.8088683790337858
"Cc1noc(C)c1CN1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21
",1.87504,0.8148988578890001,2.421031152665325
"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCCN1C(=O)c2ccccc2C1=O
",3.5606,0.696410164489,2.6264284976999037
"COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)cc1
",2.0348,0.686609074621,3.5992273840190787
"N#C[C@@H](COC(=O)c1cnc(-c2ccoc2)s1)Cc1ccccc1
",3.94238,0.614674611303,3.205060050733552
"O=S(=O)(CCC1CC1)NCc1csc(-c2ccco2)n1
",2.6226,0.85011906183,2.5664413014643124
"N#C[C@@H]1CN(C(=O)c2cc(N)ccc2Br)CCO1
",1.39588,0.8035525736779999,3.1391178815266585
"Cc1cccc(C(=O)N/N=C\c2c(F)c(F)c(F)c(F)c2F)c1O
",3.1600200000000003,0.291273859289,2.519207082836173
"Cc1occc1COC(=O)CCC(=O)c1ccc(F)cc1F
",3.57252,0.589702236027,2.304815160465445
"Cn1ccnc1SCC(=O)N(Cc1ccco1)CC(F)(F)F
",2.6963,0.759558461925,2.544181112546152
"CSc1ccc([C@@H]2Nc3c(C)ccc(C)c3[C@@H]3C=CC[C@H]32)cc1
",5.85184,0.5414093852449999,3.4988291315957687
"Cc1ccc(S(=O)(=O)NCCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)cc1C
",4.07534,0.534301986905,2.2910798079918693
"[NH3+][C@H](C1CCCCC1)C1(N2CCOCC2)CCCC1
",1.8222,0.8529476707729999,3.7656805858724467
"Cc1cc(C)nc(N2CCC[C@H]([NH3+])C2)n1
",0.30414,0.737249378963,3.5108933325804177
"CC[S@](=O)[C@H]1CCCC[C@@H]1/[NH+]=C/c1cc([N+](=O)[O-])ccc1[O-]
",0.2477,0.48823902148,5.003461403186887
"CCOc1ccc(NC(=O)[C@@H]2C[C@H]2OCC)cc1Cl
",3.1022,0.8615361341869999,2.834945136561611
"CC(=O)O[C@H]1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O
",-1.7103,0.661519623516,3.606946131334873
"Cn1nc(C2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)n(-c2ccccc2)c1=O
",2.8388,0.5008192218190001,2.6371806266793207
"Cc1cccc(C(C)(C)NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)c1
",3.75364,0.740847222914,2.2650714559568623
"O=C(CSc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1
",3.6866,0.53194850196,2.1774034445028967
"O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)n1ncnc1N2
",5.3343,0.426245040996,3.5015506947901804
"CC(C)CCN(c1ccc(F)cc1CC[NH3+])C1CCCC1
",3.4052,0.803965758277,2.9732556152170466
"COC(=O)c1cc(Cl)c2c(c1)C[C@@H](CNC(=O)C1CC1)O2
",1.9563,0.868359344635,2.7211344897600167
"CC(=O)c1ccc(SCC(=O)NCC(C)(C)[NH+](C)C)c(F)c1
",1.1597,0.590979286719,3.1434448425978982
"N#Cc1c(N)sc2c1CCN(C(=O)c1cccc3cn[nH]c13)C2
",2.27678,0.718779990874,2.7216894233234843
"CCCCC[n+]1c(N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21
",3.35724,0.270171497792,2.8866635574348294
"COC[C@H]1CCCN(C(=O)C(=O)Nc2cc(C)nn2C)C1
",0.55202,0.842167269285,2.9322525268952955
"CCOc1cc(-c2ccc(C)cc2)[nH+]c2ccc(NC(=O)C3CC3)cc12
",4.376519999999998,0.713144996714,2.9309326079667795
"O=C(CNC(=O)C(=O)c1cnn(-c2ccccc2)c1)Nc1cccnc1
",1.2049,0.52006293008,2.234939643309815
"C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccccc1F
",2.5133,0.579515854198,2.7689181608653914
"Cc1nn(CC(=O)N(C[C@@H]2CCOC2)C2CC2)c(=O)c2ccccc12
",1.73242,0.837161004788,2.852148456608461
"C[C@H]1CC[C@](C#N)(C2(O)CCCCC2)C1
",3.01158,0.71033698013,3.945591119844328
"CCC[NH2+]C[C@](C)(CC)Cc1nc(C)cs1
",2.3837200000000003,0.73021234955,4.390846651162795
"Cc1cccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccoc2)n1
",0.8633200000000001,0.778476825695,4.301410167826749
"CC[NH2+][C@@H](c1ccc(C)cc1C)c1ccccc1SC
",3.69804,0.806240627686,3.4999699652118945
"CCCC(=O)N1CCC(c2nccnc2Oc2ccccc2OC)CC1
",3.7836,0.7651947473049999,2.286342104848277
"COc1ccc(CCC(=O)c2ccc(OC)cc2)cc1
",3.5193,0.736021831436,1.4778761192780774
"COc1ccc(OC)c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1
",0.8679,0.7855686124269999,2.3972887480459626
"Cc1noc(CN2CCN(C(=O)[C@H](C)Sc3ccccn3)CC2)n1
",1.59802,0.7671819945270001,2.8028208247421524
"CC[C@H](Cc1ccccc1)N(CC)Cc1c[nH]nc1C
",3.56132,0.814568808514,3.1906115788614042
"CCc1ccc([C@H](C)NC(=O)N(C)Cc2ccc(Cl)nc2)cc1
",4.2,0.8014784103579999,2.514384670816268
"CCOCC(=O)N1CCOC[C@@H]1C[NH+](C)C
",-1.6052,0.656628879045,4.039720777036922
"C[C@@H](CO)CS(=O)(=O)[C@H](C)C(=O)NCC(F)(F)F
",0.0966,0.746184010163,3.5032756248345236
"CC(C)n1ccc(C(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)n1
",3.37598,0.849987372487,3.3940287494389616
"CCOc1ncccc1CNC(=O)N1CCN(c2ccccc2Cl)CC1
",3.1655,0.860602087516,2.0906774894636597
"CCS(=O)(=O)NCCS(=O)(=O)N(C)c1ccc(F)c(F)c1
",0.6701,0.8034715872579999,2.5393887952573437
"COC(=O)C[C@@H](C)NC(=O)c1c[nH]c2nccc(Cl)c12
",1.8977,0.849003462699,2.9575369082688368
"Nc1ccc2c(c1)CC[C@H]2[NH2+]C1CCS(=O)(=O)CC1
",0.3967,0.787012488586,4.1327058605977225
"COc1ccc(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)cc1OC
",4.1076,0.586170152956,2.5447323914007427
"CCN(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1
",4.4808,0.6997898092489999,1.8383443896629397
"CCn1c(SCCC#N)nnc1-c1ccncc1
",2.36578,0.609291288607,2.3759272603114407
"Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1ccc(Cl)s1
",3.73614,0.6998201085979999,2.1247743130997208
"Cc1ncc([C@@H](C)[NH2+][C@H]2CCC[C@H](C)C2)s1
",2.65462,0.859976028933,4.7226992325716655
"C[C@H](O)Cc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C
",3.1362,0.605610860061,2.566983478311826
"CSCCOC(=O)[C@H](C)NC(=O)c1ccco1
",1.3041,0.621276286985,2.70364526650787
"CC1(CNC(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)COC1
",2.6448,0.880935117116,3.568967039124136
"N#CCN1CC[NH+](C[C@H]2C[C@@H]3CC[C@H]2C3)CC1
",0.14668,0.723098733302,5.738940922521883
"CC[C@@H](CCCl)CNc1ncnc2c1CCC2
",3.0323,0.7835263554340001,3.1689030907504963
"Brc1ccc(-n2cc3ccccc3c2)cc1
",4.393,0.592356361085,2.0328486390144533
"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Oc2ccc(C#N)cc2)cc1
",2.9633,0.63043346943,2.615658099078667
"CC1=C(C(=O)Nc2ncccc2C)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
",5.30342,0.653164218142,3.0095672135476588
"CN(C)C(=O)c1cccc(OC(=O)c2ccc(-n3cccn3)cc2)c1
",2.7933,0.539808949074,2.019512341268733
"CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O
",2.2037,0.535188123792,2.7589179623026023
"COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1
",4.4142199999999985,0.452351592912,2.4638007315744246
"C[C@@H]1C[NH+](C)[C@H](C)C[C@H]1NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
",-0.2257,0.360572368229,4.409675993311582
"CC[C@@H](NS(=O)(=O)c1cnn([C@@H]2CCOC2)c1)c1ccc(C)c(F)c1
",2.72162,0.8478674288789999,3.384400226228043
"CCCCCc1nnc(NC(=O)C(=O)N[C@@H]2CC=CCC2)s1
",2.4342,0.4784071894300001,3.0397539006335874
"O=C([O-])[C@@]1(Cc2ccnc3ccccc23)C[C@H]2CC[C@@H]1O2
",1.4649,0.863360011345,4.617656241063055
"C[C@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)c1c(O)cc(F)cc1F
",1.9899,0.882909134666,4.053278518654006
"COc1ccccc1-c1ccc2nnc(SCC(=O)N3CCCc4ccccc43)n2n1
",3.8714,0.432457021304,2.3921140163665555
"NC(=O)c1ccc(CN2CCC[C@@H]2c2ccc(O)cc2)c([N+](=O)[O-])c1
",2.7364,0.63840067375,2.645818922480617
"C[C@@H]1c2ccc(O)cc2OC(=O)[C@@H]1CC(=O)NC1=CC2=CC=N[C@@H]2C=C1
",2.3703,0.647509367919,4.439376379743125
"O=C(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1ccccc1F
",3.6236,0.874861518154,1.7193575614353716
"O=C(Cn1c(=O)oc2ccccc21)N1CCCN(C(=O)[C@@H]2CCCO2)CC1
",0.8344,0.808434015243,2.7760367250650724
"C/C(=C\c1ccc(Cl)cc1)C(=O)N(C)Cc1cnn(C)c1
",3.1354,0.803026089904,2.410344681440126
"Cc1cccnc1NC(=O)c1cc(Cl)c[nH]1
",2.6238200000000003,0.838160664171,2.2583823215021788
"CC[C@H](C)NC(=O)[C@@H]1CCCN(c2ccc(Sc3ccc(C)cc3)nn2)C1
",4.06732,0.7836282248469999,3.045987159681632
"OCc1ccc(C[NH+]2CCC[C@H]2C2CCCC2)o1
",1.5094,0.857957986041,4.571886655313478
"Cc1cnc([C@H](C)NC(=O)N(C)[C@@H](c2ccccc2)C(C)C)s1
",4.55122,0.834868471105,3.2737604113768835
"COC(=O)c1n[nH]c2ccc(NC(=O)N[C@@H](C)CNc3ccccc3)cc12
",2.9716,0.496173762268,2.705881979810327
"C[NH2+]Cc1cnc(C(C)C)nc1C[NH+](C)C
",-1.0623,0.704157643776,4.77738139126962
"CCCNC(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1Cl
",2.9228,0.782398330462,2.9236051812640174
"C[NH2+][C@@H](CC(C)C)[C@@H]1CCc2cccnc21
",1.7193,0.827071922287,4.185451751114018
"C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCC([NH+]2CCCCC2)CC1
",0.5324,0.716654525551,4.070948462321964
"NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([O-])nn2)cc1
",-0.8299,0.771337029863,2.569020204601637
"COc1ccc(OC)c(NC(=O)COc2cccc(C(F)(F)F)c2)c1
",3.7401,0.83296260365,1.8291950488856688
"CCC[C@H](CC(=O)OC)NC(=O)Nc1ccc2c(c1)CCCN2C
",2.9223,0.778557401494,2.755968021866897
"N#C[C@@H](c1ccccc1)[C@@H]1CCCN1Cc1ncc(-c2ccc(F)cc2)o1
",4.75248,0.628772471128,3.264230951333017
"C[C@@H](OC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)Nc1sccc1C(N)=O
",4.3853,0.394737839339,2.705092999692168
"C[C@@H]1CC[NH+](Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)C[C@@H]1O
",1.0302,0.670558517985,4.673114531113017
"CCCC[C@H]1CCC[C@@H]1NC(=O)Nc1cc(C(N)=O)ccc1OC
",3.2745,0.702631667781,2.8498163093768305
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",1.2891,0.870195381232,3.973154802058685
"CC1CC[NH+](CCNS(=O)(=O)c2ccccc2C(F)(F)F)CC1
",1.2985,0.8497371003,3.5152914213254824
"CC[C@H](CO)NC(=O)Nc1cc2c(cc1Cl)OCCO2
",2.0036,0.798456518495,2.7052971630140927
"Cc1nc(Sc2nnnn2Cc2ccco2)c2c(-c3cccs3)csc2n1
",4.5072199999999984,0.375698432108,2.8269017310687907
"CCOCCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
",2.3912,0.519338474466,2.7659508014059195
"C[NH+](Cc1ccc(Cl)s1)[C@@H]1CCc2cc(N)ccc21
",2.6859,0.834139299174,4.267888629546613
"C[C@](C#N)(NC(=O)CN1CCN(c2cccc[nH+]2)CC1)C1CC1
",0.43118,0.8734221929970001,3.822644974070707
"O=C1NCC[NH+](CCc2ccccc2)[C@@H]1c1ccccc1
",0.9851,0.8729225929629999,3.830295878828128
"C[C@H]1CCOCCN1C(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F
",1.3805,0.8550916156280001,3.5958313445215135
"COC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)n1
",3.8775,0.4613703729550001,2.9475348896445777
"COCc1nnc(NC(=O)C[NH+]2CCC(Nc3ncccn3)CC2)s1
",-0.4276,0.635307001613,3.661168201403196
"CCc1ccc([C@H]2COCCN2C(=O)Nc2cccc(C(C)=O)c2)o1
",3.65,0.838267466717,2.8755406559584067
"OCC[C@@H]1CCCC[NH+]1Cc1cc(Cl)cc2c1OCOC2
",1.5263,0.894232435816,4.609451612465196
"C[C@@H]1OCC[C@@H]1C(=O)c1ccc2c(c1)C(=O)N(C)C(=O)C2
",1.449,0.615980818364,3.3987627052164227
"O=C(CCc1nc2ncccc2[nH]1)N1CCC(OCc2ccc(F)cc2)CC1
",3.2374,0.699263532262,2.37019985235497
"C[NH+](C)[C@H](CNC(=O)C(=O)NCc1ccsc1)c1cccc2ccccc12
",1.5195,0.5716528657609999,3.4310230387513867
"Cc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(Cl)c1
",5.00332,0.402357437913,2.3705057829707474
"CCCc1noc(CS(=O)(=O)C[C@@H](O)c2cccc(F)c2)n1
",1.8096,0.838763593577,2.996832985483165
"O=C([C@@H]1CCCN(c2nc3ccc(F)cc3s2)C1)N1CCc2ccccc2C1
",4.2367,0.625164957931,2.7209914786214213
"Cc1nc(NC[C@@H]2CCN(c3cnn(C)c(=O)c3)C2)c2cnn(C)c2n1
",0.70382,0.749899212523,3.2200350551855137
"COC(=O)C[C@H]1CC[NH2+]C[C@H]1C
",-0.2311,0.604189049227,4.8007290329777215
"COC(=O)[C@@H](NC(=O)C1=CCCC1)c1ccc(F)c(F)c1
",2.4054,0.86805689942,2.8826069035531194
"N#C/C(=C/c1ccccc1OCc1cccc(F)c1)C(=O)NC1CCCC1
",4.3704800000000015,0.5856317945589999,2.180754364204885
"CC(C)c1cc(C(=O)Nc2cc(F)cc(Br)c2)on1
",3.9519,0.896813999878,2.3375965766606117
"Cc1ccc([C@@H](C)NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1
",3.60652,0.785613642577,2.4440947225451812
"O=C(Nc1ccccc1OC(F)F)C1CCCC1
",3.4167,0.876634052981,1.7968941590235907
"CC(C)=CC(=O)N1CC[C@@H](CSc2ccccc2)C1
",3.5934,0.60257809548,2.769421245213108
"Cc1cc(C2CCC2)nc(NCCN2CCCOC2=O)n1
",2.30672,0.902402012738,2.6271943896629395
"O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.8988,0.612812139591,2.195746972803276
"Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c2c1-c1ccccc1
",4.21122,0.542432304054,2.0883302369703536
"CC(C)C[NH2+]Cc1cnn(C)c1C(C)C
",1.2629,0.789024718147,3.958275426496225
"Cn1nnnc1SCC1(CS)CCC1
",1.4023,0.63366939415,3.1707409407217235
"COc1ccc(NC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1
",2.437,0.793013042568,3.5003506281206587
"COc1cc(F)ccc1C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21
",2.3861,0.843039257464,2.807984126657629
"O[C@H](CN1CCOCC1)CN1CCN(c2ncccc2F)CC1
",0.0358,0.8482806407,2.7001950826991625
"CN(c1ccccc1)c1nc(OCC(=O)[O-])cc(-c2ccncc2)n1
",1.4352,0.6796441539910001,2.758739697715104
"COc1ccc([C@H](NC(=O)N2CCC[C@@H](CNC(C)=O)C2)c2ccccc2)cc1
",3.3423,0.7735581451160001,2.7931801713369584
"O=C(NCc1cccc(C(F)(F)F)c1)c1nc[nH]n1
",1.7535,0.8989145244840001,2.6538367519425137
"[NH3+][C@@]1(C(=O)[O-])CCC[C@H]1CCOc1ccccc1
",-0.0138,0.819884821374,3.8545625026625783
"COc1cccc(-c2nc(-c3ccc(N4CCOCC4)cc3)no2)c1
",3.2488,0.716495424972,1.987180965906372
"Cc1cc(C(=O)Nc2ccc3[nH]ccc3c2)cc(S(N)(=O)=O)c1C
",2.68444,0.677745343691,2.2007824543396683
"CC(C)[NH+](Cc1ccc(C(N)=O)cc1)C1CC1
",0.7412,0.787204453979,3.7573442346997146
"CC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4ccn(C)n4)CC3)n2)CC1
",1.8697,0.711021293222,2.778652775220434
"Cc1cccn2cc(CCNC(=O)c3cn(C)nc3-c3ccccc3)[nH+]c12
",2.43482,0.593904158468,3.185413535802517
"CC[C@H]1CCCCN1c1ncnc(Nc2ccccc2Br)c1N
",4.3338,0.796642079556,2.814848438298787
"CCOC(=O)[C@@H](F)[C@@H](C)N[C@@H]1CCN(C(C)=O)C1
",0.4865,0.745642888906,3.5712773370614013
"Cc1ccccc1COC1CCN(C(=O)N[C@H]2CCC(=O)N(C)C2)CC1
",2.30642,0.898721335075,2.8211778826283425
"COc1cccc(C(=O)NNC(=O)Cc2cccc(F)c2)c1O
",1.5436,0.753312450466,1.939018138358449
"COC(=O)c1ccc(OC)cc1OCCCS
",2.1805,0.482689748599,2.033776892806186
"CN(C)c1cc(C(=O)Nc2cncc3ccccc23)ccn1
",2.9481,0.7985994598839999,2.1606684121318125
"COC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@@H]1c1ccccc1C
",2.50792,0.811512829883,3.0823975913621187
"CC(=O)N[C@H]1[C@H](OCC(=O)[O-])[C@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@@H]1Sc1ccc(Cl)cc1
",1.504,0.631602880095,4.535720482500206
"COc1ccc(Br)cc1NC(=O)C(=O)N1CCO[C@@H](C)C1
",1.6435,0.8245467024590001,2.656962341218902
"O=Cc1cc(F)c(OCc2ccccn2)c(F)c1
",2.7513,0.777744335642,2.2351222133222315
"CCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](C(=O)c1ccc(Br)cc1)C(C)C
",4.0349,0.376974270609,3.6187459991953546
"CC1(C)CC(=O)C2=C(C1)Nc1nc(Cc3ccccc3)nn1[C@@H]2c1ccc2c(c1)OCCCO2
",4.6883,0.588897480591,3.4175107367689486
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)ccc2O1
",3.2453,0.582514531789,3.692181458772215
"CCOc1ccc(Br)cc1/C=C/C(=O)NCCC(=O)[O-]
",1.1172,0.763890144893,2.582100970216612
"COCCS(=O)(=O)/N=C(\[O-])c1nccc2ccccc12
",0.3179,0.597903211641,2.959540245940889
"Cc1csc([C@H](OC(=O)[C@H]2CCCN(C(N)=O)C2)C(F)(F)F)n1
",2.38882,0.8478902123559999,3.5435927757866668
"CCn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCN(C)C3
",3.50502,0.486362160925,2.3616107001328586
"COc1ccc(C2(NC(=O)c3cc(NC(C)=O)ccc3F)CCCC2)cc1
",3.992,0.80682435621,2.2052482290445
"CC(C)C[C@H](CNC(=O)Nc1ccccc1Br)C(=O)[O-]
",1.9828,0.833893169542,2.961647071439001
"Cc1cnc(C[S@](=O)Cc2nc(-c3ccc(Cl)cc3)no2)o1
",3.13532,0.701453497742,3.2007033511830385
"[NH2+]=C1NC[C@H]([C@@H]2CCOC2)N1c1ccc(Cl)c(Br)c1
",1.0323,0.8533437518350001,4.2303783731363565
"CCOC(=O)C1=C(N)OC(C)=C(C#N)[C@@H]1c1ccco1
",1.92438,0.850315796171,3.1438180271499583
"CCOc1ccc([C@@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)cc1
",1.5526,0.827392835699,3.934351016970116
"COc1cc(C)ccc1NC(=O)N[C@H](C)CCCO
",2.28612,0.7408593008750001,2.367378049946833
"O=C(c1cn(-c2ccccc2)nn1)N1CC=C(c2ccccc2Cl)CC1
",3.8502,0.686469601004,2.327481918613458
"Cc1cccn2c(CN3CCC[C@H]([NH+]4CCCC4)C3)cnc12
",1.28582,0.934214804788,4.260942167751086
"C[C@H](C#N)N(C)[C@@H]1CCOC2(CCCCC2)C1
",2.71218,0.7358976447200001,4.251108697756371
"Cc1cc(NC(=O)c2cc(C)on2)c2ncccc2c1
",3.09194,0.7646992437019999,2.1581522326384004
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)NOCc1ccccc1
",1.8374,0.678359747898,3.7127545149962087
"O=C(/N=C1/c2ccccc2CN1c1ccc(I)cc1)c1cccc([N+](=O)[O-])c1
",4.8066,0.291321303792,2.488738506201125
"COc1cccc(SCC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1
",3.5410000000000004,0.65722549407,2.5280930655448284
"C=CCC[C@H](C)OC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2F)C1
",3.9675,0.603474601435,3.0144072591950763
"CCS(=O)(=O)[N-]c1ccc([C@H](C)[NH2+]Cc2nc(C)sc2C)cc1
",2.9394400000000003,0.8235647863619999,4.776783503233852
"Cc1ccnc2c1nc([C@@H](C)Cl)n2CCC[NH+]1CCCC1
",2.10832,0.8621850785680001,4.3967166913515285
"CCn1c(=O)[nH]c2cc(C(=O)N3C[C@H](c4cc(C)ccc4C)OC[C@H]3C)ccc2c1=O
",2.9287400000000003,0.698547276221,3.3340207897437546
"CCc1nnc(SCC(=O)N(CC)c2cccc(C)c2)c2cc3sccc3n12
",4.96002,0.403819624282,2.757158313893433
"CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)NC)c2)cc1
",2.0237,0.769478744666,1.7933234769793174
"NC(=O)[C@@H]1CCCN1c1ncnc2c1oc1ccccc12
",1.8301,0.779924498292,2.87050255515985
"C[NH+](Cc1ccno1)C[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O
",0.5212,0.797704557664,4.267800963332613
"CSCC[C@H](C)N(C)C(=O)N[C@@H](c1ccccc1)C1CCC1
",4.3108,0.778044732748,3.1250725850331498
"Cc1noc([C@@H](C)S(=O)(=O)c2nnc(C)n2-c2ccccc2C)n1
",2.11046,0.7144014928970001,3.248272937846441
"Cc1n[nH]c2ncc(NC(=O)NC[C@H]3CCCO[C@H]3C(C)C)cc12
",2.83902,0.797434148477,3.614105220027199
"COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C
",2.2444,0.506578104743,2.439164018287713
"O=C(N[C@H]1CCCC[C@H]1C(F)(F)F)c1ccccc1F
",3.6766,0.804358313609,2.796146623604677
"C[NH2+][C@]1(C(=O)[O-])CC[C@@H](OCCCc2ccccc2)C1
",-0.1298,0.728285670141,4.05738328168344
"C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1
",4.2596,0.519281028638,3.0803519660524414
"O=C(CSc1ccc(F)cc1)NNc1ccc(-c2ccccc2)nn1
",3.5181,0.511646347421,2.1313483910765374
"COCCNC(=O)CN1CCN(C(=O)c2cccc(F)c2Cl)CC1
",0.9995,0.782454090907,2.0627528958384698
"CCC(CC)N(CC(C)C)C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C
",1.7133,0.755402469229,4.007276686407646
"O=C([O-])c1ccc(C[NH+]2CC3(CCCCCC3)C2)o1
",0.3822,0.876434068532,4.420857142649004
"CC(C)Cn1ccnc(Nc2ccc3oc(=O)n(CC[NH+](C)C)c3c2)c1=O
",0.6953,0.648653543146,3.391566577222637
"CO[C@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)c2ccccc2F)CC1
",2.2507,0.898054160309,2.8425131810297612
"CC(C)[NH2+]CC(=O)NC(C)(C)C
",-0.1271,0.632742547805,3.7093461767924527
"O=C(NN=C1C2CC3CC(C2)CC1C3)[C@H]1C[C@@H]1c1ccccc1
",3.7184,0.825613467704,4.4252043669604335
"COc1ccc([C@H](N)C(F)(F)F)c(C(=O)[O-])c1
",0.6208,0.8660939028479999,3.2864161562564185
"COc1ccc(-c2nc(NC(=O)c3cc(C)nn3C)sc2C)cc1
",3.4213400000000003,0.772498379252,2.1706598992827857
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(-c2ccccc2)oc1=O
",2.7153,0.541927370691,2.291142551582414
"CC[C@H](C)C[C@@H](C)NC(=O)N(Cc1ccco1)C1CC[NH+](C)CC1
",2.293,0.803980203233,4.281990132568564
"CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1
",3.9225,0.6568841755120001,2.2185675821861146
"CCC[NH+]1CC=C(CNC(=O)c2cccc3c2OC(F)(F)O3)CC1
",1.3629,0.805450252024,4.330044924683132
"CN(Cc1ccccc1)C(=O)CCN1C(=O)COc2ccccc21
",2.4607,0.848289981806,2.00545955984286
"O=C(NCC1CCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F
",2.051,0.468629587637,2.2762481886054022
"Cc1ccc(-c2nc(N3C[C@H](C)O[C@H](C)C3)ncc2-c2cncnc2)cc1
",3.52262,0.694708605783,3.2013394151185004
"C[C@@H]1C[C@H]1NC(=O)c1cc(C(F)(F)F)ccc1F
",2.9827,0.8064660407969999,2.7790360176332154
"COc1ccc([C@H]2CCCN2C(=O)CCS(C)(=O)=O)cc1
",1.7934,0.8374220573700001,2.466408229813068
"Cc1ccc2ncc(C(=O)NC[C@H]3CCC[C@@]34NC(=O)NC4=O)n2c1
",0.7508199999999999,0.728697764206,4.119434440933194
"CC(C)c1ocnc1C[S@@](=O)CC(=O)N[C@@H](C)c1ccccc1Cl
",3.5775,0.7904120828010001,3.5889475482871736
"CCOC(=O)C(=O)C1=C(c2cccs2)[C@H]2C=C[C@@H]1C2
",2.8398,0.478130552092,4.382371905312302
"Cc1ccc([C@H](CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])[NH+](C)C)cc1
",2.1722200000000003,0.6124228444100001,3.3382581532498468
"CC1=C(Br)C=CC2=NN=C[C@@H]21
",2.2817,0.587869402705,4.738289015157035
"CC(C)(C)c1noc(CCCC(=O)NNC(=O)c2ccc(Cl)nc2)n1
",2.1994,0.622261323889,2.4682331759759752
"C[C@H](Cc1cccs1)NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",3.7368,0.8316760831910001,2.4308639224806154
"CN(C)C(=O)COc1cccc(CNC(=O)NC2CCCCC2)c1
",2.2855,0.84048632965,1.9970954736732764
"CCCC(=O)N(Cc1ccccc1)[C@H](C)CN1CCOCC1
",2.536,0.774547141892,2.53190115338084
"Cc1sc(Br)cc1S(=O)(=O)N1CCC[C@H]1N=C=O
",2.26542,0.62107732604,3.559188826581602
"CC(=O)N1CCC[C@@H](c2nccc(C)n2)C1
",1.51092,0.725803169183,2.758045392421536
"O=C(NCc1ccccc1)N1CCC[C@H]1c1cccc(F)c1
",3.8724,0.8867471616439999,2.2501240242599625
"CCC1(C(=O)N[C@H](C)CC(=O)[O-])CCCC1
",0.6015,0.760041471042,3.4693059290941672
"CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)NCc1ccccc1C[NH+](C)C
",1.9071,0.7963426541240001,3.9120858278958472
"CS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
",0.9438,0.629604784456,2.2479636191276797
"COc1ccccc1-c1csc(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)n1
",1.7793,0.898206493083,3.3260762196158438
"O=C(COc1ccc2nccnc2c1)NC(C1CC1)C1CC1
",2.3134,0.889734063513,2.3441255549889544
"COc1ccc(NC(=O)C(=O)NCC(N)=S)cc1OC
",0.0446,0.538453566023,2.01719271846836
"CC[C@@H]1CN(CC(=O)C(C)C)CC[NH+]1C
",-0.1796,0.723347090996,4.9108613945696025
"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc(OC(C)C)c2)n2nnnc2N1
",3.69632,0.65485877758,3.0494822620285897
"C#CCOC[C@H]1CCC[NH+]([C@@H](C)c2ccccc2)C1
",1.6923,0.631703470751,4.561261518929669
"C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Nc1nc(-c2cccnc2)cs1
",4.39,0.842944288257,3.4042092754990647
"CC(C)[C@H]([NH2+]Cc1cc(F)ccc1CS(C)(=O)=O)c1cccnc1
",2.226,0.834058092675,3.67214356721707
"CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)NC[C@@H]2CCC[C@H]2O)n1
",0.72548,0.716298568282,3.729491109341504
"C[C@H]([NH2+][C@H]1CCC[C@@H]1c1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1
",2.9560000000000004,0.665287776241,4.050897762630743
"Cc1ccc(-c2nc(C)c([C@@H](C)NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)s2)cc1
",4.51894,0.543649094503,3.1952302154423533
"[NH3+][N-]C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
",-0.4257,0.548272059516,3.886300890375166
"O=C(Cn1c(=O)c(N2CCCCC2)nc2ccccc21)Nc1ccccc1C(F)(F)F
",4.0443,0.653823413589,2.2161119203856146
"CCC1CCC(O)(CNC(=O)[C@@H]2CCCCC[C@H]2[NH3+])CC1
",1.6247,0.695633533134,3.845498864907113
"C[C@@H]1CCC[C@@H](C[NH+]2CCC(N3CCO[C@H](C)C3)CC2)C1
",1.5807,0.858913605157,4.688012940076686
"C[C@@H](c1cc(F)ccc1F)N(C)C(=O)Nc1cccnc1
",3.5847,0.915801646887,2.617553322651263
"CCc1ccc(NC(=O)Cc2nc(Cc3ccc(C)cc3)n[nH]2)cc1
",3.44752,0.709863608446,2.1324127746381816
"C[C@H]1CCCCN1C(=O)N[C@@H](c1ccccc1)c1ccco1
",3.953,0.900263421676,2.833151825260135
"CC[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc(C)cc1
",3.2796199999999995,0.898890023567,2.2534428438931933
"COCc1cc(C(=O)NCC(=O)N2CCc3ccccc3C2)no1
",1.1357,0.9003181944390001,2.2833899946254697
"COC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(C)cc1
",2.13122,0.60784722276,2.3832408388270387
"COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1ccccc1F
",4.5555,0.553805009181,2.3836438203382664
"COc1ccc(F)cc1C[S@](=O)Cc1csc([C@H](C)OC)n1
",3.4471,0.756211866015,3.5058849431668198
"COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1
",2.4301,0.665776573274,2.827344813315296
"CSCC[C@H]([NH3+])C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
",1.879,0.828557077905,3.4911726328878565
"CCCC(=O)N[C@@H]1CCCN(C(=O)NC2CC[NH+](C[C@H]3CCOC3)CC2)C1
",0.1605,0.629393033043,4.217153616301933
"O=C([O-])CC1C[C@@H]2CC[C@H](C1)[NH+]2C[C@@H]1CCCOC1
",-0.6211,0.769576794426,6.3312905939472754
"CC(=O)Nc1c(C)cc(N[C@H](C)C(=O)Nc2ccccc2Cl)cc1C
",4.3543400000000005,0.711427119334,2.4540020446525617
"CC1(C)Cc2cccc(C[NH2+]Cc3cccc(F)c3)c2O1
",2.8028,0.912816631291,3.1890759281244776
"Cc1cccc(C)c1NC(=O)C[NH+](C)[C@@H](CCO)c1ccccc1
",1.88034,0.7318091316099999,3.656092313969253
"Cc1cccc(C(=O)OCc2nc(C3CC3)cs2)c1Cl
",4.33932,0.75578730432,2.3951240371496803
"NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccccc2N2CCCCC2)c1
",3.3391,0.752064399899,2.0193875505806265
"CN(Cc1cccs1)C(=O)Nc1cccc(OC2CCCC2)c1
",4.7334,0.822519988896,2.1328187626408823
"Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1
",2.35662,0.492464804921,2.506816340430497
"C[C@H](NC(=O)c1ccccc1CSC1=NCCS1)[C@H]1CCCO1
",3.3199,0.869166281855,3.374552669864664
"O=C(Nc1ccccc1-c1cn2c(CN3CC[NH2+]CC3)csc2n1)c1cnccn1
",1.4841,0.515354814256,3.3604401520121767
"Cc1cccc(-c2cnc(C[NH2+]C[C@@H]3C[C@@H]4C=C[C@H]3C4)s2)n1
",2.78912,0.857510023786,5.205135496684653
"Clc1ccc(/C=C/CN[C@@H]2C[NH+]3CCC2CC3)cc1
",1.6199,0.86248342203,4.891488861638133
"Cc1nc(-c2cccnc2)nc(N(C)C2CCOCC2)c1C
",2.77064,0.866847002279,2.546521159384559
"CCOC(=O)[C@](O)(c1cc(C)c2nc(NC(=O)c3ccc(F)cc3)sc2c1)C(F)(F)F
",4.30912,0.423107812844,2.9774523789173615
"CCC1CCC(C[NH3+])([C@@H](O)c2c(F)cccc2F)CC1
",2.8267,0.871301592042,3.7603369082688394
"[NH3+]CCn1cc(C(=O)N2CCO[C@@H](Cc3cccc(F)c3)C2)nn1
",-0.2572,0.8439937025380001,3.3830127979862987
"C#CCNC(=O)N[C@H](c1ccccc1)C(F)(F)F
",2.2224,0.801957646028,2.8504861578217917
"O=C(c1ccncc1C#CCCO)N1CCCC1
",1.0515,0.801937623148,2.3695393904889563
"O=C(NNS(=O)(=O)c1ccccc1Cl)c1cc2c(s1)CCCCCC2
",3.6838,0.749990660841,2.299122742135472
"CC(C)=CC(=O)NC1CC[NH+](CC2CCCCC2)CC1
",1.6964,0.760644736161,3.7611506132052033
"CCc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1
",2.2422,0.753923844173,1.918056100693315
"C[C@H](NC(=O)N(C)[C@@H](C)C1CC1)C1CC1
",2.2248,0.759866576568,3.2333708324394257
"C[C@H](c1cccc(-c2cc(C(=O)[O-])cc(S(=O)(=O)N3CCOCC3)c2)c1)[NH+](C)C
",-0.0565,0.731247034964,3.7190433770559697
"Cn1ccc(Nc2ccc(Br)cc2N)n1
",2.5084,0.8207644015459999,2.3140561957269945
"CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC(C)CC1
",2.3451,0.8008518237890001,2.5579928209484137
"Cc1nc(-c2ccc(CNC(=O)c3cccc(C#N)c3)s2)cs1
",3.9817,0.754368823342,2.274498514232576
"CCOC(=O)N1CCC([NH2+]CCc2cccc(C(N)=O)c2)CC1
",0.5123,0.816261313092,3.066891015577383
"O=C1NCC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)Oc2ccccc21
",3.2763,0.801567498066,2.9449834783118245
"C[NH+]1CCCN(CC2(CO)COC2)c2cc(F)ccc21
",0.1909,0.8513726207269999,4.4164172179591485
"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)NNc1cccnn1
",1.1073,0.723900595555,3.4254087519856853
"O=C(c1cc(F)cc(F)c1)N1CCN(C[C@@H](O)c2ccccc2)CC1
",2.4562,0.924433429097,2.4201933103462725
"Cc1cc(S(=O)(=O)NC[C@@](C)(O)C[NH+](C)C)cc([N+](=O)[O-])c1F
",-0.78388,0.460950555129,3.9998900407641167
"CCc1nnc(NC(=O)NCCc2cc(Br)ccc2F)s1
",3.3663,0.828639331708,2.26043214715968
"CCn1ncc(Br)c1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
",1.6783,0.870685380018,3.6623925215310704
"[NH3+]CC[C@@H]1CCCCN1C(=O)Cc1ccc(F)c(F)c1
",1.5204,0.90307379461,3.1146166685085994
"CCCCC(=O)Nc1ccc(C(=O)N/N=C(\C)c2ccc(Cl)cc2)cc1
",4.6227,0.525829583991,1.8586621554278329
"Cc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1
",3.92264,0.755577628634,2.2607302044734325
"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)N1CC=C(c2cccs2)CC1
",3.6266,0.8617128416680001,3.883069046163184
"Cc1ccc(C(=O)NC2C[C@@H]3CC[C@H](C2)[NH+]3CCc2ccccc2)o1
",2.13882,0.879864628179,5.067748933119914
"C[C@H]1CCCN(C(=O)Nc2ccc(CCN3CCOCC3)cc2)[C@@H]1CO
",2.186,0.846349596158,3.0059321498447327
"C[C@@H](CC(=O)Nc1c(F)cccc1N1CCCC1)NC(=O)C1CCCC1
",3.4494,0.7985020931290001,2.6287275707780293
"CCn1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)cn1
",3.0944,0.741077882675,3.21853256038302
"COCCOc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C)C2)cc1
",2.5688,0.7801082000149999,2.7124465833246525
"O=c1ccn(C[C@H]2CSc3ccccc32)cc1
",2.7378,0.8046254329729999,3.3141841142983766
"Cc1c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cccc1C(=O)[O-]
",3.52422,0.7586654982950001,2.3296499174953245
"Cc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1
",4.14012,0.762398938307,2.570650076121481
"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1
",3.790880000000001,0.611075169487,3.2567982801281383
"COc1ccccc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1
",3.9596,0.8136231460179999,2.286939697715104
"CCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
",3.5768,0.490209488919,2.089523773889685
"COc1ccc(NCC(=O)Nc2cc(Cl)ccc2C)cc1Cl
",4.36102,0.815066397922,1.7598146560518249
"Fc1ccc(-n2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1
",2.6643,0.495177525098,2.4130437517691568
"O=C([C@@H](O)c1ccccc1)N1CCN(c2ncc(Cl)cc2Cl)CC1
",2.7706,0.902612801287,2.572300128303043
"C=CCOC(=O)C(F)(F)Br
",1.7033,0.409730065908,3.14533521282936
"C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nc2ccccc2c1=O
",3.9405,0.362423946855,2.809438921694172
"Cc1cnn([C@H]2CCCN(C(=O)c3cc(C)nc4[nH]nc(C)c34)C2)c1
",2.55696,0.777028378283,3.266538489111169
"C[C@@H](O)c1ccnc(N2CC[NH+](C3CCCC3)CC2)c1
",0.7824,0.871278148159,4.246926823870479
"NC(=O)c1csc(NC(=O)c2cnc(-c3ccccc3F)s2)n1
",2.7569,0.753121060484,2.3611014297785684
"CC[C@H](NC(=O)c1cc2c(cc1Cl)OCCO2)c1ccccc1
",3.9923,0.888692749036,2.444499487249836
"CS[C@@H]1CC[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)C1
",2.8862,0.936782178078,3.0496642228056743
"C[NH2+]Cc1ccc([C@H]2CCCc3cccnc32)cc1
",2.2430000000000003,0.895047558303,3.503872069388932
"COC(=O)c1ccccc1NC(=O)CN1CCC([NH+]2CCCC2)CC1
",0.5548,0.779667130805,3.2104127746381814
"C[C@H](NC(=O)c1ccccc1Cn1cncn1)C(=O)NCc1ccco1
",1.3541,0.6748236248389999,2.704406406536865
"C[NH+](C)CC/C=C1/c2ccccc2S(=O)(=O)c2ccc(Cl)cc21
",2.4525,0.788933782642,3.490994580666141
"COC[C@@H](NC(=O)NC[C@H]1CCCS1(=O)=O)c1ccc(F)c(F)c1
",1.5287,0.8113510260850001,3.607106988846613
"N#CC1([C@@H](O)c2ccc(OC(F)F)cc2)CCC1
",3.01528,0.887303548352,3.196589140553346
"CCC(=O)NC(=S)NCc1ccc(C)cc1
",1.89572,0.79238733301,1.838367356467213
"COC(=O)c1cccc2c1CCCN2C(=O)CCCn1cnc2c(C)cccc2c1=O
",3.25112,0.583613595548,2.4552932140919097
"CC[NH2+]Cc1nc(C)ccc1OC[C@H]1C[C@H]2CC[C@@H]1C2
",2.28832,0.86643420706,4.97749221564836
"CN(C)c1ccc(Cl)cc1NC(=O)C(=O)N[C@H]1CCCC[C@@H]1CO
",2.0118,0.7267717652529999,3.071281814021438
"CC(C)(Cc1ncccc1N)OC(N)=O
",1.0802,0.789148978386,2.790816195726993
"CCCCCc1nnc(NC(=O)c2ccccc2C)s1
",3.83152,0.796547764324,1.9114186293995363
"CC(C)(CNC(=O)N[C@H]1CCC[C@@H]1C(N)=O)c1ccc(Cl)c(Cl)c1
",3.2242,0.7300352017910001,3.1457926478030416
"Cc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1C
",4.03724,0.551795081822,2.321008015499938
"Cc1nc(C2=C(N)N(C(C)C)CC2=O)sc1C
",1.6803400000000002,0.87555969955,2.8703804279944016
"CSc1cccc(NC(=O)[C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1
",4.3632,0.375987586919,2.5533403726670425
"O=S(=O)(NCCC[NH+]1CCCC1)c1ccc2ccccc2c1
",1.1869,0.795633859032,3.2634024437252185
"C[C@@H]1CC2(C)C[C@@H](C)C1(COC(=O)Nc1ccccc1)CO2
",4.0764,0.8812158172750001,4.411787675467508
"C[C@H](OC(=O)[C@@H](Cc1ccccc1)S(C)(=O)=O)[C@H]1CCCO1
",1.753,0.750614253158,3.5194033956206834
"COC[C@H](O)C[NH+]1CCC(NC(=O)c2cc3c(C)c(C)ccc3[nH]2)CC1
",0.56914,0.619846373629,3.999757217917266
"Cc1cccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1
",2.57412,0.74111372076,2.2791403069523675
"Cn1ncc2c1CCC[C@@H]2NC(=O)N1CCC(OCc2ccccc2)CC1
",3.1883,0.8884066124860001,2.842065060021256
"CCN(CC(C)C)S(=O)(=O)c1c(Cl)cc(N)cc1Cl
",3.2422,0.831951406346,2.4443217849687877
"NC(=O)CCC[C@H]([NH3+])c1ccc(Cl)c2ccccc12
",2.4318,0.865531968274,3.160083219088288
"CCOc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(Cl)c1OC(C)=O
",2.7704,0.485761577814,2.988589018982072
"COC(=O)c1ccc(CN(C)Cc2c[nH]nc2-c2c(F)cccc2F)cc1
",3.7735,0.650439742083,2.5390498484776973
"COCCCN1C(=O)/C(=C/c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC1=S
",4.3779,0.26622691972600004,2.620013475278439
"Cc1cnc(C(=O)N(CCC(C)C)C2CC2)cn1
",2.43572,0.802326944987,2.374165190513109
"COc1cc(NC(=O)c2cc(C#N)cs2)c(OC)cc1Cl
",3.5426800000000003,0.912064716721,2.2924948140661208
"O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2
",4.5008,0.566369287989,2.296071920001385
"CC[C@@H](C)c1ccccc1NC(=O)c1cccs1
",4.5139,0.8217727787000001,2.273810804603581
"O=C(CN(C[C@@H]1CCCO1)C(=O)c1ccccc1Br)N1CCCC1
",2.6927,0.767249099448,2.6164255070164
"Cn1cnc(CNC(=O)c2sccc2S(=O)(=O)N2CCCCC2)n1
",0.9812,0.859435715979,2.6489886863429586
"CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@H](C)C2
",2.5444,0.77569146017,3.624340719061356
"CC(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1
",4.1123,0.757457903974,2.118320192554254
"Cc1cc(S(=O)(=O)NC[C@@H]2CCC[NH2+]C2)sc1Br
",1.07072,0.8612060184360001,4.31422434306512
"CCn1nccc1C(=O)N[C@H](Cn1cccn1)C(C)(C)C
",1.9442,0.919801140577,3.1218756038183724
"NC(=O)CONC(=O)c1cc(-c2ccccc2)nc2ccccc12
",2.0485,0.7064442626530001,2.0749271183712885
"CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)C1=O
",2.8181,0.742743051876,3.3586489780732136
"Cc1ccc(OCC(=O)NCc2ccccc2F)c(Cl)c1
",3.48272,0.8978834890970001,1.7128308433787147
"CC(C)CCn1cccc1C[NH+]1CCC[C@@H](N2CCCC2=O)C1
",1.7039,0.8567360272310001,4.374645426361898
"CCOc1cc(C(=O)N2CCC(C(=O)[O-])(c3ccccc3)CC2)ccc1OC
",2.0178,0.767504808003,2.400669277866168
"CCOC(=O)CCc1c(C)n[nH]c1C
",1.52224,0.749747905712,2.1942983994573217
"CCOC(=O)[C@@H](C)/C(C)=N/n1c(C)cc(C)c(C#N)c1=O
",1.76002,0.628790538761,3.4301886493934863
"CC(C)(CO)NC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1
",2.3789,0.7809077467960001,2.9066418477243863
"CCn1c(N)[nH+]c2cc(CO)ccc21
",0.5498,0.743571601339,3.686559875632966
"CC(C)c1cccc(N(C)C(=O)c2cn(C)nc2C(C)(C)C)c1
",4.1176,0.822332783637,2.521959445104981
"Cc1c(I)c(C(=O)[O-])nn1C(F)F
",0.55472,0.7643784672470001,3.771961428330505
"CS[C@H]1CC[C@@H](NC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
",3.5385,0.7920724074169999,3.1483083634248343
"CCNc1ccccc1C(=O)N(C)C[C@@H]1CCC[NH+]1CC
",1.2576,0.837098258056,4.147659490721976
"CCOc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21
",2.2264,0.7902512127529999,2.097839492953229
"CCN(C[C@H](O)c1ccc(C)cc1)C(=O)c1cnc(-c2ncccn2)s1
",3.10422,0.713981952713,2.984141500091958
"COc1cccc(CNC(=O)c2ccc(-c3nc(CN4CCc5ccccc54)c(C)o3)cc2)c1
",5.15132,0.402877640098,2.2393713022132253
"CCOC(=O)c1sc(NC(=O)N[C@H]2CCCC[C@H]2CO)cc1C
",2.9058200000000003,0.713267739342,3.1839682410472125
"Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)CCC2
",1.64802,0.931052353069,2.4070527537430646
"O=C(Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C(=O)[O-])c1)c1cccc(Cl)c1
",-0.4805,0.593323591705,3.411420584889313
"CCOc1ccc(CCC(=O)Nc2ccnn2C(C)C)cc1
",3.434,0.8343620815430001,2.0097784440353923
"COc1ncccc1CNC(=O)[C@@H](C)Oc1cc(C)ccc1Cl
",3.13572,0.869474090326,2.4950303438931933
"C[C@@H](CC(=O)c1ccco1)NC(=O)C1(c2ccc(F)cc2F)CCCC1
",4.1473,0.756352229182,3.0677422547981923
"O=[N+]([O-])c1ccc(CNc2nccc(C(F)(F)F)n2)cc1
",3.0157,0.685423427139,2.172257678787608
"CCOC(=O)c1nnnn1Cc1ncc(Cl)n1C
",0.285,0.7594403655040001,2.874742195222684
"CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
",3.181,0.482180687738,2.3012503743670223
"Cc1cc(NC(=O)NCc2cccc(OCC(F)F)n2)ccc1C(N)=O
",2.45452,0.701120394638,2.4209891048482763
"C[C@@H](CCl)CSc1ccnc(N(C)C)n1
",2.5096,0.452358954861,3.3316020433818108
"CC[C@H](CSC)N(C)C(=O)CN(C)C(=O)c1ccccc1
",2.3586,0.776903934728,2.85490458608837
"O=C(C[C@@H]1O[C@H](CNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O)NCc1ccccc1
",1.2819999999999998,0.454114743658,3.333990022603464
"COc1ccc2c(c1)=C1C[C@@H](C)NC(=O)[C@H]1[NH+]=2
",-2.1633,0.613642682023,4.614355626837011
"CC/C(=C/C1CCOCC1)C[NH2+]CC(C)C
",1.9688,0.692248104952,4.061514629194485
"O=C(NCc1ccccc1OC1CCC1)N1CC[C@]2(CCOC2)C1
",2.9399,0.914942026681,3.3917556491254386
"Nc1ccc2c(NC[C@H]3C[C@H](O)C[NH+]3Cc3ccccc3)ncnc2n1
",0.2372,0.5380089867719999,4.414945550330717
"Cc1cscc1[C@@H](O)Cc1ccc2ccccc2n1
",3.88082,0.7570455873199999,2.9146177487096097
"Cc1cc(Br)cc(N)c1Oc1ncccc1C(F)(F)F
",4.54582,0.775740729398,2.5122132312888734
"O=S(=O)(Nc1cc(F)ccc1F)c1ccccc1Br
",3.5281,0.901115759977,1.8742004228144589
"Nc1cn(Cc2ccc(F)cc2F)nn1
",1.1868,0.8194167615569999,2.4133891627599606
"Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)[NH+]2CCCCC2)o1
",2.99682,0.607800564789,3.992941486416488
"Cn1cnnc1CNC(=O)Nc1ccc(F)cc1OCC(F)F
",1.9198,0.853346019449,2.511357561435373
"CC(C)[C@@H](C(=O)Nc1cnn(C)c1)N1Cc2ccccc2C1=O
",2.0392,0.943612860997,2.8236233727393465
"CCOC(=O)c1c(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)sc2c1CC[NH+](CC)C2
",2.0164,0.6499798501749999,3.912166556623161
"COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)cc1
",4.95282,0.38983168535,2.6641513278559397
"COc1ccc(F)c(NC(=O)N2CCCC[C@@H]2C(=O)[O-])c1
",0.9706,0.9135646918,2.828738203287868
"COC(=O)/C=C/c1ccc(OC(=O)[C@@H]2CC(=O)Nc3ccccc32)c(OC)c1
",2.9128,0.482357974799,2.8444239554067536
"COc1cccc(CNC(=O)Cc2ccc(C)cc2)c1O
",2.56812,0.885398845053,1.7454819515925344
"O=C(c1ccccc1)C1CCN(C(=O)CS(=O)(=O)c2cccc[n+]2[O-])CC1
",1.2152,0.440897840353,2.546759969935188
"O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCCC1
",2.5504,0.753015806544,2.281737448993752
"Cc1cc(OCC(=O)N/C(=C/c2ccccc2Cl)C(=O)[O-])cc(C)c1Cl
",2.89624,0.759746434944,2.6429668675785027
"CO[C@H]1CCCC[C@H]1NC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C
",0.5085,0.813316745372,4.891336067912972
"COc1nn(C)cc1C(=O)N(C)CC(=O)Nc1cc(C)on1
",0.43582,0.8774974794470001,2.5185533571867573
"Cc1c(C(=O)N2CCC(C#N)CC2)oc2c1ccc1ccccc12
",4.2702,0.645566065391,2.424131131749217
"Cc1cnc2c(c1)N(C(=O)c1ccc(C(F)(F)F)nc1)CCO2
",2.84302,0.8038994298000001,2.6205301575892186
"CCn1cnc2c1c(=O)n(CC(=O)NCc1c(C)cc(C)[nH]c1=O)c(=O)n2Cc1ccccc1
",1.04944,0.4307155533380001,2.6290549385768625
"Cc1nc(-c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cs1
",4.953119999999998,0.6973422532800001,1.7760894233234836
"O=C(Nc1cccnc1)N[C@H]1C[C@H]2CCCc3cccc1c32
",3.768,0.859137122524,3.1232853311772955
"C=CCNc1ncnc(Oc2ccc(Br)cc2)c1N
",3.2115,0.8148450663369999,2.377161764037337
"CCc1onc(C)c1NC(=O)NC[C@H]1CC[NH+](CC(F)(F)F)C1
",1.13402,0.7651706074429999,4.680749422365894
"O=C(Nc1cccnc1Br)c1ncccc1C(F)(F)F
",3.5102,0.8278052028,2.419758592594235
"C[C@H](NCc1nncn1C1CC1)c1ccc(Br)c(F)c1
",3.3654,0.891059286473,2.9607512838932126
"CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=N[C@H](c3cc(Br)ccc3F)N2)c1O
",5.9236,0.436580554232,3.3788562607651733
"C[C@H](NC(=O)N[C@H](CS(C)(=O)=O)c1ccccc1)C1CCCCC1
",3.0403,0.8168472498720001,2.9876785367017438
"O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC[C@@H]1c1nc(-c2cccc(Cl)c2)no1
",4.9289,0.408923680214,2.745911707262348
"Cc1nn(C(C)C)c(C)c1[C@@H](C)[NH2+][C@H]1CCO[C@]2(CCSC2)C1
",2.7599400000000003,0.912838138758,5.411150187654988
"C=CCCC(=O)O[C@H](C)c1cnc2ccccc2c1
",3.8052,0.583816850375,2.6956084247002856
"O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
",4.2363,0.809045086596,2.822116184834196
"O=C(CCS(=O)(=O)C1CCCC1)Nc1cccc2cnccc12
",2.9208,0.905235805562,2.2952215911556517
"O=C(c1nc(C2CC2)n2ccccc12)N(Cc1ccco1)c1ccccn1
",4.0467,0.520276466447,2.6213053191895312
"O[C@H]1Cc2ccccc2[C@H]1Nc1nc(-c2ccccc2)nc2ccccc12
",4.367,0.550020217815,2.841286160680632
"O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
",1.1478,0.566782878332,1.9822465711968495
"CC/C(NNC(N)=O)=C1\C=CC(=O)C(C)=C1
",0.9086,0.628471936148,3.0325599243644312
"COc1ccccc1NC(=O)Cc1c(C)nc2nc(N)nn2c1C
",1.51314,0.759520219461,2.2574546179969057
"CC(C)Oc1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1
",3.8228,0.7414551055290001,2.0158956999176194
"O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1
",2.1207,0.869354771203,2.01324551302012
"Cc1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccn3)CC2)c1C
",1.43054,0.89507301485,3.5885902767601388
"COc1cc2c(cc1F)NCC[NH+]2CC(C)C
",1.4322,0.842756726725,4.440132664216542
"CC(C)(C)C[C@H](CO)NC(=O)c1ccnc(Br)c1
",2.371,0.839274184191,3.0027011892189663
"Cc1ccc(C(=O)NNC(=O)NCCCc2nnc3n2CCCCC3)o1
",1.48272,0.5573597404649999,2.5560670279252005
"Cn1nc(-c2nc(CCS(=O)(=O)c3ccccc3)no2)c2ccccc21
",2.6397,0.535935599579,2.3942645663867386
"C[C@H](O)C[C@H](C)C[NH2+][C@@H](C)c1nc2ccccc2n1C(F)F
",2.4628,0.82450359433,4.299111037487013
"COc1ccccc1-c1noc(N)c1-c1ccccc1
",3.5994,0.766661804805,1.9255441773543025
"CN1CCCC(=O)c2ccccc21
",2.0993,0.6039336524719999,1.92935201612109
"CCc1nc(C)sc1Cn1nc(CC2CC[NH2+]CC2)n(CC)c1=O
",0.95622,0.855756328833,3.840055202180064
"C[C@H](NC(=O)Nc1cnn(CC(F)F)c1)c1cnn(C)c1
",1.7644,0.8893308835959999,3.1039519963913165
"C[C@@H]1CCC[NH+]1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1
",1.3361,0.903576921221,4.2067004753601
"CCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
",2.8639,0.640270855309,1.7867143194894446
"O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
",3.444,0.417949551865,2.037306393480895
"O=C(CSc1nc(-c2ccccc2)c[nH]1)Nc1ccc(F)cc1
",3.9466,0.674033852104,2.184247924523776
"CC[C@H](OC(=O)C1C[C@H](C)O[C@H](C)C1)c1ccc(F)cc1
",4.0236,0.7584796451729999,3.46358007205923
"C[C@@H](CCOc1ccccc1)C(=O)N[C@H](C)[C@@H]1CCCO1
",2.7753,0.835168531897,3.064169762270887
"Cc1[nH]c2ccccc2c1C(=O)NCc1cn(-c2ccccc2)nn1
",2.98702,0.597400703443,2.169279265681384
"Cc1cc(C(=O)N2CCO[C@@H]3CCC[C@@H]32)sc1Br
",3.21252,0.779248354533,3.409696439314162
"CN1C(=O)C[C@H](C(=O)NCc2cc(F)ccc2F)[C@@H]1c1cccc(Cl)c1
",3.454,0.866583470506,3.020810842152424
"COC(=O)c1cc(Cl)ccc1NC(=O)c1ccsc1
",3.4404,0.8640898447130001,1.9136814544098577
"N#C[C@H](C(=O)c1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cn1
",3.71728,0.744313597558,2.994926878911226
"CSCC[C@@H](C)NC(=O)N[C@@H](C)c1ccccc1Br
",3.9509,0.79167645911,2.899082219290204
"COC[C@@H](C)[NH2+][C@H](C)c1csc(C(C)C)n1
",1.9258,0.833741220116,4.440401876337631
"O=C([O-])c1ccnc(Sc2ccc3nnnn3n2)c1
",-0.5710000000000001,0.649285486277,3.3223932791888524
"O=C(C[NH2+]CC1CCCC1)N1CCCCCC1
",1.1426,0.794677194217,3.0719262741482485
"CCC[C@@H]1C[C@@]1(O)c1ccc(F)cc1F
",2.9724,0.808254407791,3.340255606577108
"Cc1cccc(C)c1NCC(=O)NCCc1ccccc1
",3.07424,0.844383635767,1.716449774278324
"C/C(=C/C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)c1ccc(F)cc1
",3.2229,0.8594844566769999,2.303132554857962
"C[C@@H](CC(=O)NC1CCN(c2cccc[nH+]2)CC1)Cc1ccc(Cl)cc1
",3.508,0.8238297999449999,3.484260560383019
"N#Cc1ccc(C(=O)N2CCC(Oc3ccccc3)(C(=O)[O-])CC2)cc1
",1.36198,0.8397448962240001,2.5757469530811243
"CSc1cccc(NC(=O)Nc2ccc3nc(C)oc3c2)c1
",4.50212,0.668035574662,2.134716763780164
"C[C@@H](NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1)c1cccc(OCc2ccccn2)c1
",2.1842,0.790758156296,4.00287498461723
"CC[C@@H]1CN(C(=O)c2cnn(CC)c2)CC[C@H]1c1ccccc1
",3.5589,0.8448669734759999,2.9785461256625982
"Clc1ccc(Cc2nc(-c3cc4ccccc4o3)no2)cn1
",4.122,0.512151692355,2.3551011086660463
"O=C([C@@H]1COc2ccc(F)cc2C1)N1CC[C@H](c2ccccc2)C1
",3.3929,0.8301997132150001,2.8480782775579034
"CCCc1ccc(C(=O)[C@@H]2CCO[C@@H]2C)cc1
",3.2468,0.7328686883679999,2.9379931268370125
"Cc1c(OC(=O)[C@H]2Cc3ccccc3S2)cccc1[N+](=O)[O-]
",3.5256199999999995,0.36627914929,2.87875322711356
"N#C[C@@H](C(=O)c1ccc(F)c(COCC2CC2)c1)c1ccccn1
",3.63738,0.710491078353,2.9308422097510065
"O=C(c1cc(F)cc(F)c1)N1CCC[C@H](c2noc(-c3cnccn3)n2)C1
",2.8246,0.6990823514560001,2.9851331747692136
"CCC(CC)[C@H](CSc1ccccc1F)[NH2+]C
",2.9158,0.73576388391,3.7143850373753
"CCCC(=O)Nc1ccc(OCC(N)=O)c(C(C)=O)c1
",1.4919,0.745241204097,1.892895282570924
"CCn1c(=O)oc2cc([C@H]([NH3+])[C@@H]3CCO[C@@H]3C)ccc21
",1.3224,0.929665560049,4.265226607559824
"O=C(c1cc(-c2cccc(O)c2)on1)N1CCc2ccccc2C1
",3.2457,0.774319034773,2.1688554413526564
"Cc1ccc(OCCNC(=O)c2cnn(-c3ccncc3)c2C)cc1
",2.69294,0.6997842020020001,2.0529589284843333
"Cc1ccc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)s1
",3.71182,0.596255914177,2.501196523852247
"COc1ccc([C@H](C)NC(=O)c2cc(-c3cccc4ccccc34)[nH]n2)cc1OC
",4.7381,0.467710807974,2.6138551000797303
"CC(C)(C)CC[NH+]1CCN(Cc2cc(=O)n3ccccc3[nH+]2)CC1
",0.2503,0.894411030087,4.590614478198163
"COc1cc(Br)c(C[NH2+][C@@H](C)C2CC[NH+](C)CC2)cc1OC
",0.8429,0.788374402159,4.7142826702246525
"Nc1ccc(Br)c(N)c1[N+](=O)[O-]
",1.5217,0.439621683953,2.7130616606634206
"O=C(Nc1cccc2c1CCCC2)N1CCO[C@H](c2ccccc2)C1
",4.1708,0.8592566190369999,2.607333724975419
"Cc1ccccc1[C@@H](NC(=O)N(C)C[C@H](C)O)C(C)C
",2.7143200000000003,0.865734241441,3.028153062448851
"CC[C@H](C(=O)Nc1cc(Cl)ccc1C)n1c(C(=O)OC)cc2ccsc21
",5.04102,0.5950662629869999,2.969096021921482
"CCc1cccc(NC(=O)NC(C2CC2)C2CC2)c1
",3.5591,0.812691205558,2.105495097370671
"CC(C)(C)c1cc(NC(=O)CSC[C@H]([NH3+])C(=O)[O-])on1
",-0.9958,0.729812261419,4.0549828721163115
"COc1cccc(C[C@@H](NC(=O)C(=O)Nc2ccc(F)cc2)C2CC2)c1
",2.9103,0.77568392795,2.5230061114894475
"Cc1cc(Br)c2c(c1)[C@H](NCCc1ccncc1C)CCO2
",4.11684,0.856091455545,3.0365912632709504
"O=C(C=C1CCSCC1)NCCC(=O)Nc1ccccc1
",2.5848,0.8200633796719999,2.4813568612896724
"C[C@@H]1CN(C(=O)C[C@H](O)c2ccccc2)C[C@@H](c2ccsc2)O1
",3.1602,0.92302191457,3.3757137469803835
"Cc1ccccc1C[C@H](CCSc1ccccc1)C(=O)[O-]
",3.08602,0.7286136109110001,2.8449874605822973
"Cc1ccc(SCC(=O)NNC(=O)COc2ccccc2)cc1
",2.31352,0.630899183228,1.7944208918549511
"COc1cccc(CCNC(=O)Cn2nnc(-c3ccccc3C)n2)c1
",2.01602,0.7076157780969999,2.073462104848275
"Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1Cl)c(=O)n2Cc1ccccc1C#N
",3.7975,0.432529469107,2.6210496675452024
"Cc1nc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)no1
",2.14602,0.8966850193670001,3.7752043578356353
"CCO[C@H]1C[C@@H]([O-])C12CC[NH+](C/C(C)=C/c1ccc(OC)cc1)CC2
",1.3013,0.854956194295,5.136953184161794
"CC(C)CNC(=O)C(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)cc1
",2.0109,0.831256686504,2.8498020937417183
"CC(=O)N1CCN(C(=O)[C@H](C)N[C@@H](C)c2ccc(Cl)c(Cl)c2)CC1
",2.7232,0.880137684763,2.829944837152155
"Cc1ccccc1-n1cnnc1SCc1nc2ccccc2o1
",4.00922,0.51249586795,2.2678166960507564
"CCC[NH2+][C@H]1CC[C@@H](SCC[NH+](C)C)[C@@H]1C
",0.0046,0.667031909214,6.203425246557679
"COCC[NH+]1CCC[C@@H]1CNC(=O)c1c[nH]c2nccc(Cl)c12
",0.6398,0.7373739178129999,4.555908363424836
"C[C@H]1CN(C(=O)c2csc(CCc3ccccc3)n2)[C@@H](C)CO1
",3.1777,0.852108623366,3.049146824963296
"C[C@H](CN(C)C(=O)N[C@@H]1CC[NH+](C2CCCC2)C1)c1ccccc1
",2.0313,0.8556263278899999,4.402446303688269
"Cc1ccccc1Cc1nnc(NC(=O)CN2C(=O)CNC2=O)s1
",0.92762,0.796227734725,2.4186334827230507
"N#C[C@H]1COCCN1Cc1cccc(-c2ccccn2)c1
",2.47298,0.865099907483,2.840491108224977
"O=C(Cc1ccccc1O)N[C@H]1CC=CCC1
",2.1596,0.785750807514,2.6935533262293028
"O=C(Nc1ccc(C(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1)c1ccc(Cl)cc1
",4.8934,0.628116019829,2.4559436304875195
"C[NH+](CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)s1)C1CCCCC1
",1.1098,0.7297173847139999,3.717080169530629
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(F)cc3)ccc2O1
",2.252,0.568251259853,3.5616250308627078
"Cc1cccc(C)c1NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O
",3.28824,0.7598363542450001,2.698395024660215
"O=C([O-])C1C2C=CC3C=C[C@H]1C32
",-0.0295,0.521428103104,5.353834695423199
"O=C(NCc1ccnc(OCC(F)F)c1)N1CCC[C@@H]2CCC[C@@H]21
",3.1996,0.8828375197689999,3.27231373861858
"CCn1cc(C[NH+]2CCC[C@@H]2c2nc3ccccc3n2CC)cn1
",2.1926,0.783760382382,4.2278949808546065
"Cn1cccc1C(=O)NNC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F
",2.6086,0.8328885324070001,3.168223809601192
"COC(=O)c1cc(CNC(=O)c2ccc(Cl)cc2O)oc1C
",2.66362,0.841149620337,2.151265664879064
"Cc1cccnc1Nc1ncnc(Nc2cccc(C(F)(F)F)c2)c1N
",4.26822,0.617705083093,2.363965211276096
"Cc1nn(Cc2ccccc2)c(C)c1C[NH+]1CC[C@H](C)[C@H](n2ccnc2)C1
",2.41074,0.755357136474,4.322668790067271
"Cc1nc([C@@H]2CN3CCC[C@@H]3CO2)nc(Cl)c1C(C)C
",3.0975200000000003,0.7761392294830001,3.619830939288992
"CCOc1ccc([N-]S(=O)(=O)c2n[nH]cc2C(=O)NC)cc1
",1.5621,0.844402129533,3.59376951103291
"COc1ccc(CN(C(=O)c2nc3nccc(C)n3n2)[C@H](C)C2CC2)cc1
",2.88222,0.666247487312,2.966374579316085
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)C(C)(C)C)cc1
",2.2794,0.8794495547650001,2.7419103731363563
"C#CCNC(=O)N[C@@]1(C(=O)[O-])CCc2ccccc21
",-0.4896,0.7450669884190001,3.6257084730795786
"CCN1CC[NH+](CCCCNC(=O)Nc2ccc(C)cc2Cl)CC1
",1.77052,0.659053443828,3.3222843877004253
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1
",3.0637,0.591399077675,2.687527388941916
"CC[C@@H]1CC[C@H]([NH+]2CCC(C(=O)OC)CC2)C1
",1.033,0.757418048275,4.676025819144704
"COc1cc2c(cc1OC)[C@H](CNC(=O)C1CC1)N(C(=O)NC(C)C)CC2
",2.2472,0.80107221713,2.8198236273519743
"CC[C@@H](CSC)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1
",2.53978,0.869050708951,3.16963307770658
"Cc1csc(=O)n1CCC(=O)N[C@@H](C)CN1CCOCC1
",0.44522,0.845285448819,2.8425284384180216
"COc1cccc(C(N)=O)c1OCC(=O)N1C[C@@H](C)C[C@H](C)C1
",1.6774,0.90191430992,2.8666768948933665
"C=CCSC1=NC(=O)C[C@@H](c2cc(Br)c(O)c(OC)c2)[C@@H]1C#N
",3.63468,0.767106826574,3.85212304873952
"C[C@]1(C2CC[NH+](CC(=O)N3CCCCC3)CC2)CCCCN(Cc2ccccc2)C1=O
",2.5128,0.785351426997,3.786360620675604
"CC(C)[C@H]1C[NH+](Cc2noc(C3CC3)n2)CCC(=O)N1Cc1ccc(F)cc1
",1.9281,0.82755660354,4.1709803043621365
"CC(=O)N1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1
",-0.518,0.569691942133,2.2528495016851444
"O=C1Nc2cc(C(=O)N3CCCC3)ccc2S/C1=C\c1ccccc1
",4.0079,0.803265654508,2.1651557672619948
"CCOc1ccc(NC(=O)[C@@H](C)S(=O)(=O)c2ccccc2Cl)cc1
",3.5396,0.8271551485619999,2.3951400707135715
"Cc1n[nH]c(C)c1NC(=O)CNC(C)(C)c1ccc(Cl)cc1
",3.14334,0.781572368271,2.3998410494944498
"Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccc[nH]2)cc1NC(=O)N1CCC[C@H]1c1ccc[nH]1
",5.38922,0.418427333981,3.492103167317653
"Cc1ccc2ncc(C(=O)N3CCC(Nc4cccc(C)[nH+]4)CC3)n2c1
",2.4819400000000003,0.788542785831,3.30577348946366
"C[NH2+]C[C@H]1CCCCN1c1nc(Br)cs1
",1.4577,0.923415647856,4.217086279168714
"C[C@H]1CN(C)c2ccccc2CN1C(=O)Nc1cccc(F)c1
",3.6981,0.84702134502,2.625299885313309
"N#Cc1nc(-c2ccccc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
",2.99868,0.696618203984,4.0411312670208055
"C[C@@H]1CN(CC(=O)Nc2cc(C(C)(C)C)nn2C)C(C)(C)CO1
",2.1554,0.929429664537,3.3577639031617927
"CC(C)NC(=O)NNS(=O)(=O)c1csc2ccc(Cl)cc12
",2.4556,0.741905348514,2.589711636626502
"O=C(CCCn1nnc(-c2ccc(F)cc2)n1)N1[C@H]2CC[C@@H]1CC[NH2+]C2
",0.5861,0.8631950169299999,4.656137741399891
"COc1cccc(/C=C/C(=O)N[C@H](C)C2CC2)c1OC(F)F
",3.2245,0.774357293279,2.829796428106116
"C[C@H](c1ccoc1)[NH+]1CCc2ccccc2[C@@H]1C(=O)[O-]
",0.2728,0.892405155846,4.799641775286835
"CC(C)c1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1
",2.5326,0.896123307753,2.8906361012050867
"CC(=O)[C@H](Sc1nnc2cc(C)c3ccccc3n12)c1ccccc1
",4.61332,0.483351111292,2.7456735378652315
"C=CCc1cc(N)ccc1O[C@H]1CCOC2(CCCC2)C1
",3.8679,0.653470671872,3.696392259118301
"CC(C)[C@H](CO)Nc1nc(C2CC2)ns1
",1.8443,0.81098562352,3.282130748822712
"CCCCNC(=O)c1ccc(CNC(=O)N2CCO[C@H](C)C2)cc1
",2.1468,0.786525869148,2.438163476719332
"CCC(C)(C)C(=O)Nc1c(C#N)cnn1C
",1.66648,0.848697047113,2.7041979258977817
"CC[C@@H](C)n1nccc1NS(=O)(=O)c1ccc(Br)cc1
",3.4174,0.8727475547299999,2.7178222229541533
"O=C([C@@H]1CCCO1)N1CCC(O)(C(F)(F)F)CC1
",1.0812,0.783470449273,3.175944242594163
"Cc1cc(C(=O)CCC(=O)N[C@H](C#N)c2ccccc2C)c(C)s1
",4.01734,0.778733034493,2.8759792315527357
"Cc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)N(CC#N)CC#N)c2c1
",4.88998,0.411157233549,2.7166545517604845
"CCCCCNC(=O)C1CCN(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1
",3.5391,0.702207430016,3.065551224169206
"CC(C)(C)[NH+]1CCC(NC(=O)c2cnc([C@@H]3CCCO3)s2)CC1
",1.5702,0.8875358205859999,4.24978816933698
"CC[C@]1(C)Cc2c(sc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)CO1
",4.35119,0.663784831456,3.2435779563573397
"COc1cccc([C@@]2(O)CCC[C@@H]3CN(S(=O)(=O)c4c(C)nn(C)c4Cl)C[C@H]32)c1
",2.69892,0.78772744285,3.6974572172060967
"Cc1ccsc1[C@@](C)(O)c1cc(F)c(Cl)cc1Cl
",4.75822,0.758236316687,3.1736550353728123
"C[C@@H]1C[C@H](NCc2cccc3cn[nH]c23)CC[NH+]1Cc1ccccc1
",2.2885,0.671027533535,4.263992721050703
"Cc1nc(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cs1
",4.55322,0.6960610546520001,2.3915559417990093
"C[NH+]1CCC(C[NH+](C)[C@H]2CC[C@](N)(C(=O)[O-])C2)CC1
",-3.5743,0.500238862568,6.551128162286312
"CCCC[C@H](c1ccc(C)s1)n1nnc2ccccc21
",4.58082,0.656338199572,2.8248026859394435
"CO[C@H](CNC(=O)N(C)Cc1ccc(F)cc1)c1cccc(Cl)c1
",4.0082,0.824556956282,2.5789273789277463
"Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1
",1.1771200000000002,0.7521413273980001,2.058592943850158
"[O-]c1on[n+](-c2ccccc2)c1C[NH2+]Cc1ccccc1
",0.2885,0.699831741566,3.6892835708043776
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C(=O)Nc2ccc3[nH]ncc3c2)C1
",3.21442,0.6767906242659999,3.2663046421991124
"O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(F)cc1
",3.6603,0.484021409402,1.8537217971559663
"CCCCNC(=O)[C@H]1CCCN(C(=O)Nc2cn(C)nc2CC)C1
",2.1427,0.784634941556,2.893226804874933
"Cc1nn(C)c(C)c1C(=O)C(=O)N[C@@H](C)c1c(F)cccc1Cl
",2.88954,0.683357673837,2.8833878628087017
"Cc1ccc(NC(=O)[C@H](C)O/N=C(/N)c2cccs2)cc1[N+](=O)[O-]
",2.62882,0.358586603458,2.8882939168674184
"COc1ccnc(N2CCC(N(CC3CC3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1
",2.4099,0.647509894348,2.4965493269445727
"Nc1ccc(S(=O)(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1
",2.4787,0.853361842962,3.9517043911076315
"O=C(NCC1(O)CCSCC1)[C@H]1C[C@@H]1c1cccc(F)c1
",2.3035,0.898568538331,3.3887968961978565
"C[C@@H]1CN(CCCCNC(=O)c2ccc3[nH]c(=S)oc3c2)C[C@@H](C)O1
",3.1095900000000003,0.601719445753,3.290515335344278
"CC1(C)CC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)[C@@H]1[NH3+]
",-1.2409,0.611172704736,6.540620528647003
"CC(C)c1nc2ccc(NCc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2s1
",4.0389,0.484152754007,2.3691467971559685
"Cc1cc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(Cl)c1
",2.95554,0.7959339801549999,2.8730768724090208
"COc1cc([N+](=O)[O-])cc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21
",4.3381,0.468770439064,3.5867547757415164
"CC(=O)N1CCCc2cc(NC(=O)C[C@H](O)c3cccc(F)c3)ccc21
",3.187,0.871002941598,2.6448731294030416
"Cc1nc(NC(=O)c2cccc(-n3cccc3)c2)sc1C
",3.80294,0.774618436864,2.1297828512014
"O=C([O-])[C@]12COc3ccccc3[C@H]1C[NH+](CCO)C2
",-2.2103,0.6878635901819999,5.1469320084401575
"CC[C@](C)(NC(=O)Nc1c(F)cccc1F)C(=O)[O-]
",1.0049,0.8690070434620001,3.1286483221361827
"CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Br)ccc1Cl
",3.6498,0.711297391161,2.07668680464319
"CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Oc2cc(C)cc(C)c2)C1
",0.69684,0.883296673053,4.344743872325176
"C[NH+](C)CCC1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1
",1.3982,0.899464135257,2.985944627292568
"C[C@@H](Oc1ccccc1)C(=O)Nc1cccc2ccc(-n3cccc3)nc12
",4.4315,0.550025418091,2.603606247947255
"CCc1cccc(C)c1NC(=O)N(C)[C@H](CC)CSC
",4.162719999999998,0.820883067438,2.9616393791313094
"C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2ccc(CC#N)cc2)C1
",0.51068,0.69470200662,4.269470345048328
"Cc1ccc(CN[C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)s1
",3.93252,0.615970424493,2.6971896024488142
"CC[C@@H](C)C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1
",3.1579,0.609729234776,2.790826346747308
"O=C(Nc1cccc(F)c1F)C(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1
",0.1033,0.678309659402,3.942272893023352
"CN1C(=O)C[C@@H](NC(=O)Cc2ccon2)[C@@H]1c1ccc(Cl)cc1
",1.9587,0.932813520747,3.4246347647158526
"O=C(CC1(O)CCCCC1)NCCc1cccc(Cl)c1
",3.084,0.866144608324,2.17014251603921
"Cc1cnc(C(=O)NNC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)cn1
",1.71862,0.572929321327,3.4146810753180343
"CC1CCN(C(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC1
",4.7273,0.650153451371,2.050684550192406
"COc1ccc([C@@H]2CCCCC[NH+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1
",1.4811,0.6246230297209999,4.538031709751575
"CCC[NH2+][C@H]1c2ccccc2[C@H](CC(C)C)[C@@H]1C
",3.4805,0.8009233260430001,4.434101567830632
"O=C(NCCn1cccc1)NCc1nn(-c2ccccc2)c2c1CCC2
",2.6619,0.715837674337,2.51175096798514
"C[C@@H]1CN(C(=O)Nc2ccccc2C(=O)N(C)C2CCCCC2)C[C@@H](C)O1
",3.7324,0.852912786523,2.9756612618952065
"CC(C)(C)c1nnsc1C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F
",0.6363,0.8961416176479999,3.904859028071412
"C=CCN1C(=O)c2ccccc2N[C@H]1c1cnn(C(C)(C)C)c1
",3.3906,0.866757970604,3.2778269785085765
"Cc1nc(-c2ccccc2)c(C(=O)N(C)Cc2nc3ccccc3[nH]2)s1
",4.26702,0.5657131415910001,2.2679156433098147
"CC(=O)N[C@H]1CCCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1
",2.8457,0.8542849086750001,2.696713497287
"CC(C)[NH+](Cc1ccc([N+](=O)[O-])cc1)C1C[C@H](C)O[C@@H](C)C1
",2.3441,0.671571792579,4.3419718067177815
"COC[C@@H](NC(=O)c1cn(Cc2c(F)cccc2F)nn1)c1ccnn1C
",1.4556,0.681364296517,3.1511788303282304
"CC(C)[C@H]1COC(=O)N1CC(=O)N1CCC(CCN2CCCC2=O)CC1
",1.7143,0.7241437124789999,3.164570495051091
"CC(C)CNc1cnn(-c2ncccn2)c1
",1.7302,0.8534892069660001,2.4692575054486667
"Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
",1.42132,0.429066531056,2.3254718767056595
"Cc1cc(N2CC[NH+](C)CC2)nc(SCC(=O)N2CCN(C)CC2)n1
",-1.01418,0.572603876066,3.3620490693294047
"CCC(=O)N1CCc2[nH]c3cc([C@@H]4CCCC[NH+]4Cc4ccc(C)c(C)c4)nn3c(=O)c2C1
",2.24424,0.64445852005,4.589347889085246
"CCOc1ccc(OCCCl)cc1
",2.7029,0.677827099098,1.6092027437718193
"COc1cccc(C(=O)Nc2ccn(-c3ccc(C(C)C)cc3)n2)c1
",4.2566,0.72718835317,1.95527788839766
"CCc1ccc([C@H](CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)[NH+](C)C)cc1
",1.93818,0.76005714499,3.4773561790179066
"Cc1ccc(C)c(NC(=O)[C@@H](C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
",4.23344,0.764673823466,2.551231021921481
"Cc1ccc([C@H](C)NC(=O)N2CCC[C@@H](CNC(=O)C(C)C)C2)cc1F
",3.38892,0.8257978467810001,2.933597813983411
"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1cc(F)ccc1F
",3.2082,0.651918335017,2.834380981431828
"O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)Nc1nc(-c2ccco2)cs1
",3.9372,0.677015681934,2.349512352370565
"CCOC(=O)CN(C(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21)c1ccccc1
",1.8202,0.793962535541,4.205254708225453
"CCc1nn(C)cc1NC(=O)N[C@@H](C)C[C@H](O)c1cccs1
",2.6777,0.761709029712,3.5091535434190257
"CCCCO[C@@H](C)C(=O)NN
",0.1815,0.267467703437,2.6926482348027942
"CCO[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2N(C)C)C1
",1.7186,0.865215231607,2.752547170816269
"Cc1cc(F)c(-c2ccc(F)c(C(=O)[O-])c2)cc1F
",2.44282,0.836066994179,2.5454525634340186
"Cn1cc(C#N)cc1C(=O)NOC1CCCC1
",1.50078,0.8121209293289999,2.8806810049174785
"CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1
",4.8415,0.431862129581,2.3011432640419582
"Cc1nc(C)c(C(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)o1
",3.26044,0.632333906456,2.27096692087898
"C[C@@H]1CCc2c(sc(NC(=O)CSC3=NC(=O)C4=C5CCCC[C@@H]5SC4=N3)c2C(N)=O)C1
",3.9242,0.644319258168,4.110503767104987
"C[S@@](=O)c1ccc(CN2CCOC3(CCCCCC3)C2)cc1
",3.3492,0.838991129275,3.4437602682562436
"CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(C)c(C)cc3OC)ccc21
",3.60524,0.6753056539899999,2.4512592109745874
"Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
",4.18952,0.453548862874,2.4116709235373754
"O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccc(Br)o1
",2.9173,0.8762648235480001,2.3897425701766317
"COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2ccccc2)c1
",4.0515,0.466904682952,2.9528417363922177
"Cc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F
",3.22182,0.454614145263,2.3250591975733563
"CCC[NH2+][C@H](Cc1ccncc1)[C@H]1CSCCO1
",1.0981,0.8496947107800001,4.5131162634412005
"O=C(NCC[C@H](O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
",2.4483,0.632534022982,2.2292212171880017
"CC(C)n1ccc(C[C@@H]([NH3+])[C@H]2CN(C)CCO2)n1
",-0.0524,0.842545274309,4.2116980863729845
"CN(C)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)c(Cl)cc1Cl
",2.0763,0.8720904531810001,2.584025834370589
"O=C(NC[C@@H]1CCS(=O)(=O)C1)NC1CCCCCCC1
",1.8332,0.84058027575,2.6958593521407557
"O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)C(=O)NC2=O
",1.5927,0.6723215910250001,2.221256139352814
"CC(=O)Nc1ccc(OC(=O)C[C@H](C)C(=O)c2cccc(F)c2)cc1
",3.5986,0.481682967449,2.4875208622799487
"C[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCN(c2cccc(Cl)c2)CC1
",1.94378,0.870429898328,3.595024452274912
"Cc1ccnc(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)c1
",2.49182,0.922658507768,2.7613219647723137
"CC(C)[C@H](NC(=O)N1CCOCC[C@@H]1C)c1cccc(C(F)(F)F)c1
",4.2229,0.843732015213,3.126762339996628
"O=C(NCc1cc2ccccc2s1)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1
",4.0954,0.6796297818989999,2.704737966009372
"COC(=O)c1nc(C)c(Br)s1
",2.00062,0.703366283798,2.827200866801208
"Cc1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1C
",4.35604,0.706182503405,1.9175739066373048
"C[NH2+][C@@]1(CO)CCC[C@@H]1CCN1CCS(=O)(=O)CC1
",-1.1687,0.705453614893,4.547824091568868
"CCc1ccccc1NC(=O)CSc1nccc(C)n1
",3.07822,0.6698215806310001,1.955459115229495
"O=C1N=C(Nc2ccccc2Cl)N=N[C@@H]1Cc1ccc(Cl)cc1
",4.365,0.8583839692730001,3.1451589278092764
"CCn1nc(C)c(/C=C(/C#N)c2ccc([N+](=O)[O-])c(OC)c2)c1C
",3.50082,0.465236922831,2.572477064345048
"N#C/C(N)=C(C#N)\N=C\c1ccco1
",0.91596,0.555916237544,3.2991551419051546
"Cc1ccc(C(=O)OCc2csc(-c3ccccn3)n2)cn1
",3.26552,0.680480840577,2.1892632610329112
"CCc1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2C)s1
",3.1075,0.645590576066,2.421484309006741
"C[C@@H](NC(=O)NCCN(C)c1ccccc1)[C@H]1CCCO1
",1.9895,0.846961620398,2.9467238192747782
"COc1ccc(CC2=[NH+]CCN2)cc1OC
",-0.6714,0.7391868408660001,3.3046170372212424
"C[C@H](NC(=O)C[NH+](C)Cc1nc2ccccc2n1C)c1ccco1
",1.0584,0.7210846684350001,3.860998432696882
"CCOC(=O)CN1C(=S)N(c2ccccc2OC)[C@@H]2CS(=O)(=O)C[C@H]21
",0.8308,0.5545651326300001,3.3641087594339685
"O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(OCC(F)F)nc1
",2.8412,0.7001603037980001,2.38045348946366
"CC1=CC(C)(C)N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc(O)cc21
",4.5423,0.470539673763,2.620782926494986
"CC(C)n1c([C@H]2CCCN(C(=O)CSC3CCCC3)C2)nn(C)c1=O
",2.5445,0.801956733618,3.308056724678419
"CN(CCn1ccc2ccccc21)C[C@]1(O)CC[NH2+]C1
",0.2713,0.8415461709119999,3.919338760210001
"Cc1nnnn1-c1ccc(F)c(NC(=O)c2cccc(OC(F)F)c2)c1
",2.96352,0.7464689014370001,2.2539660542687177
"Cc1ccc(O)c([N-]S(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c1
",3.31134,0.673388566975,3.1776949347617247
"CCONC(=O)c1csc(-c2cc(Br)cs2)n1
",3.3154,0.858066407678,2.7187271587636332
"Cn1cc(C(N)=O)cc1C(=O)OCc1cccnc1
",0.8759999999999999,0.83809615463,2.2444843571674777
"CC(C)NC(=O)Cn1ccc([C@@H]([NH3+])C(C)C)c1
",0.9517,0.799582902818,3.750815806606069
"O=C(/C=C/c1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",2.8313,0.3680274334800001,2.202739275431893
"CCC(=O)N1CCC([NH+]2CCC(Nc3ccccc3)CC2)CC1
",1.5468,0.892342207156,3.3855133665444423
"O=C([O-])c1ccc(CNC(=O)c2cccc(NC(=O)C3CC3)c2)cc1
",1.3286,0.839802120563,2.095750796616203
"CC(C)Cn1cc[nH+]c(N2C[C@H]3CC=CC[C@@H]3C2)c1=O
",1.7208,0.7934911458380001,4.5916261966631975
"C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1ncc(C)c(OC)c1C
",3.47652,0.7464423928499999,2.5991105772226373
"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1
",2.94068,0.728655164723,2.206165532828344
"Cc1cscc1C(=O)N1CCc2cc(N)ccc21
",2.8416200000000003,0.793771616728,2.537910448616349
"CC(C)c1ccccc1NC(=S)NNC(=O)c1cccc(C(F)(F)F)c1
",4.4602,0.5193115645549999,2.0949224472101395
"O=C(Cc1ccc(Br)cc1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
",2.8005,0.752956569414,2.760815512918427
"CCOc1ccc(C2=N[C@@H](c3cccc(F)c3)[NH2+][C@H](c3cccc(OCC)c3O)C2)cc1
",4.525,0.5481240117,3.7453629111382125
"Cc1ccc(F)c(NC(=O)C(=O)NCc2cccc(OCC(F)(F)F)c2)c1
",3.3301199999999995,0.602805492453,2.1235376042496643
"CCCNc1nc([C@@H]2CN3CCN2CC3)[nH+]c(C)c1C
",1.00674,0.903768404307,4.7761980934934885
"COCCn1cc(C(=O)NCCc2nnc3ccccn23)c2ccccc2c1=O
",1.6631,0.5217617260790001,2.3944879984443035
"C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCC(c3nc4ccccc4s3)CC1)C2=O
",4.57,0.678987136602,3.8372622530846456
"Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1
",3.4393,0.289181581263,2.3359090854137623
"COc1cccc(/C=C(/C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)n2nnnc2C)c1
",0.17002,0.725321546364,4.188766525053101
"O=[S@]1N/C(=C/c2ccc(Cl)cc2)NO1
",1.3415,0.774143302959,3.918112118149958
"COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3ncnn32)c1
",0.8173,0.878021449958,3.116084264011535
"C[C@H]([NH2+][C@@H]1CCOC2(CCC2)C1)C(=O)[O-]
",-1.2101,0.6744015993320001,5.516270872618418
"C[C@H]1C[C@@H](NC(=O)Nc2cn[nH]c2)CN1c1ccccc1
",2.1986,0.811519768829,3.136831435920428
"Cc1cc(NC(=O)[C@@H](C)Nc2cccc(F)c2C)no1
",2.86964,0.8945042971700001,2.6231170481289787
"CC(C)C[NH2+]Cc1cncc(O[C@H]2CC[C@H](C)[C@@H](C)C2)n1
",2.3995,0.875975077252,4.527527206860194
"Cc1cccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2N2CCOCC2)c1
",3.89102,0.833971777755,2.5078992963497573
"Cc1nn(C)c(C)c1C(=O)N[C@H](C)C[NH+]1CCCCC1
",0.22404,0.8488823056370001,4.164468376800307
"COC(=O)c1ccc(Cl)cc1NC(=O)N1CCN(C)c2ccccc21
",3.6149,0.81063536378,2.175676730682138
"Cc1nc(CNC(=O)C2(C)CCN(C(=O)OC(C)(C)C)CC2)c(C)s1
",3.4133400000000003,0.870534435194,2.727648251102016
"CCNc1cccc(CN(C)CC(=O)NC(C)C)[nH+]1
",0.8889,0.7813009525229999,3.5003300086132736
"CC1CC[NH+](Cc2ccccc2CNC(=O)[C@@H]2CNC(=O)N2)CC1
",-0.201,0.623038565628,4.119200757852521
"CCC(=O)N1CCCC[C@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-]
",1.914,0.447525758681,2.5982257356674285
"CCC1(CNC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)CCC1
",2.9362,0.784281588928,2.7062395878249945
"C/C(Cl)=C/Cc1c(C)nc2ccc(Br)cc2c1O
",4.69642,0.829261200863,2.7293953318003923
"Cc1cnn(CCC(=O)Nc2ccncc2)c1
",1.61532,0.875251776269,2.0908113228138685
"Cc1cccc(CNC(=O)[C@@H](C)n2cncn2)c1
",1.46392,0.8942838069410001,2.4903076371827666
"Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3)cc2C)cc1
",3.3645400000000003,0.811095314623,2.0066352586944287
"COC(=O)CCS(=O)(=O)Nc1ccc(C(=O)[O-])cc1
",-0.6451,0.72532222118,2.4825312964656927
"N/C(Cc1ccccc1)=N/OCC(=O)N1CCCCCCC1
",2.3106,0.51621967833,2.1140159052636798
"CSCCNC(=O)c1sc2ncnc(N3CCCCCCC3)c2c1C
",3.86302,0.7751155213150001,2.41753008233049
"N#Cc1ccnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)c1
",4.53938,0.6941801387700001,2.52369717927464
"CN1CCC[C@H]1C[NH+](C)C[C@@H]1Cc2ccccc2CN1
",0.3098,0.84287323684,4.375284006195672
"Cn1ccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)n1
",-0.0452,0.6193852246399999,2.467574632929452
"Cc1nc([O-])c2nsc(C(=O)Nc3ccc(N4CCC[C@H](O)C4)cc3)c2n1
",1.68172,0.71167311954,3.402080980809329
"Cc1cccc(OCC(=O)NNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1
",3.29552,0.721220980764,2.424892175767635
"C[C@H]1C[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)[O-]
",1.6634,0.926020164583,3.2731023255949934
"COc1ncccc1NC(=O)N(C)Cc1ccc(C(N)=O)cc1
",1.853,0.8855125153,2.0310323210507573
"COCc1ccc(CN2CCN(C3=[NH+]C[C@H](C)S3)CC2)o1
",0.1155,0.878058117675,3.8738743079971765
"Clc1ccc(C[NH2+][C@H]2CCCc3cccnc32)s1
",2.9375,0.911415067446,3.906379454821288
"CC[C@H](C)NC(=O)c1ccc(N2CCCCC2=O)cc1
",2.7318,0.912836037761,2.2516946904866195
"CCC[C@H](C#N)NC(=O)C(C)(C)Oc1ccc(F)cc1
",2.79158,0.864629005424,2.8389060457979767
"CO[C@H]1CCCN(C(=O)NCc2ccc(OCC(F)(F)F)cc2)C1
",2.9481,0.8835812908220001,2.628637137825565
"CSCc1noc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
",-0.1026,0.7253691949,3.736526150738316
"CCC(C)(C)c1cccc(C(=O)[O-])c1
",1.7377,0.7352410532610001,2.591303870515423
"CC(=O)c1cc(C[NH+]2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cs1
",3.0042,0.750641102499,4.300288033069089
"CC(C)[NH+](C)C[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(F)c1
",2.6046,0.8736983265680001,3.759846800954644
"C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)CCCn2ccnn2)CC1
",1.3688,0.7829476837809999,2.7444354232743287
"CCCn1c(NC(=O)c2ccc(CC)cc2)nc2ccccc21
",4.261,0.734173697022,1.8441118009458608
"Cc1ccc(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)s1
",1.57412,0.886852316532,3.6113303283406033
"O=C(NCCC[NH+]1CCCCC1)C1CCN(c2ncccc2[N+](=O)[O-])CC1
",0.7813,0.423661663048,3.3866514056250043
"CCn1nc(C)c(C[NH2+][C@H](C)c2nc3ccc(Cl)cc3n2C)c1C
",2.8845400000000003,0.765788452096,3.6880393714128736
"CNc1scc(-c2ccccc2F)[n+]1/N=C/c1ccc(O)c(O)c1O
",2.8824,0.324636828624,3.3517057416711484
"CCN(C(=O)C[NH+](CC(N)=O)C(C)C)c1ccccc1
",-0.1819,0.749841531616,3.715523994515925
"Cn1c(=O)oc2cc(S(=O)(=O)NNc3ccccc3)ccc21
",1.4369,0.7169959491769999,2.2846491636383703
"CC(C)N(C)C(=O)C1CCN(C(=O)N[C@@H]2CCC[C@H](C)C2)CC1
",2.8535,0.861728140428,3.041134037750509
"CC(=O)C[C@@H]1CCCCCN1S(=O)(=O)CC1CCCCC1
",3.1202,0.772803761821,2.8758718543241493
"CN(CC(F)(F)F)C(=O)CNC(=O)NCc1csc(N(C)C)n1
",1.029,0.811899377816,2.716159697311792
"CCn1c(Cn2cc[nH+]c2C)nnc1C1CCN(C(=O)CO)CC1
",-0.03138,0.8561887241789999,3.4955343877004257
"C[C@@H](NC(=O)NCc1cccc(OCC#N)c1)c1ccc(Cl)s1
",3.86428,0.804420307812,2.727482370520411
"Clc1ccc(SCn2nnc3ccccc32)cc1
",3.8345,0.659443321469,2.085346630636326
"CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](C#N)C1
",0.73778,0.653216628128,3.3930773413151663
"CC(C)c1n[nH]c([C@H]2CN(CC3(O)CCCCC3)CCO2)n1
",1.9966,0.894249357685,3.4570022522819395
"CC(C)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(C)C
",2.8207,0.754231582431,3.0935212927773854
"CCN(C)c1ccc([C@H](C)[NH2+]Cc2cnn(C)c2C)cc1
",2.00922,0.8867516736900001,3.736764197982827
"Cc1c(C)c(C)c(S(=O)(=O)N2CCNC(=O)C[C@H]2c2ccccc2)c(C)c1C
",3.4806,0.838887356055,2.9832980649747345
"Cc1ccc([C@@H](C)N(C)C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)cc1
",3.09246,0.8983169092569999,2.5941522091939024
"Cc1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1
",4.48194,0.56755309404,2.0604852275192886
"CCOC(=O)C1=C(COC)Nc2ncnn2[C@H]1c1cc([N+](=O)[O-])ccc1Cl
",2.3182,0.451098201099,3.4345718019881506
"C[C@@H](C(=O)NCc1ccccc1Cl)[NH+]1CCC(NC(N)=O)CC1
",0.0603,0.627856648587,3.8288952477393465
"COc1cc(C[NH+](C)Cc2noc(C(C)C)n2)ccc1O
",1.1221,0.8453621450509999,3.8528379380358784
"O=C(c1scnc1C1CC1)N1CC(Oc2ccccc2Cl)C1
",3.5773,0.836901072705,2.5786231090477987
"O=C(c1cncc(N2CCO[C@H](C(F)(F)F)C2)n1)N1CCCC1
",1.4801,0.830122189258,3.1179162166742582
"CCn1c(SCc2nccn2C)nc2sc(C)c(C)c2c1=O
",3.12054,0.536176275951,2.5171947317138703
"C[S@@](=O)CCNC(=O)c1cc(Cl)c2ccccc2c1O
",2.3071,0.911718493982,2.8087662788982097
"O=C(N[C@@H]1CC(=O)N(C2CC2)C1)N1CCN(c2cc[nH+]cc2)CC1
",0.0956,0.87722389088,3.6917037678859663
"O=C(NCC1CC[NH+](Cc2cccc(F)c2)CC1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
",3.1719,0.522242084354,3.3385393055077746
"Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC[NH+](C)C
",0.23772,0.551623903776,2.9561157953914368
"O=C([O-])[C@@H](Cc1ccncc1)c1ccc(Cl)cc1
",1.8112,0.848355905206,2.7816361439700965
"CC[C@H]1C[C@@]1(O)CCC1CCCC1
",3.1178,0.698756388922,3.6438196993711855
"CCCOc1ccccc1C(=O)Nc1cccc2cccnc12
",4.2759,0.7340545425280001,1.7923480393343392
"C[C@@]1(C(=O)N(Cc2cccs2)CC(F)(F)F)CC1(Cl)Cl
",4.2229,0.7178774005490001,3.3498753751865364
"O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)n[nH]c1N2
",2.588,0.574407907109,3.4233804450451237
"CC(C)[C@H](NC(N)=O)C(=O)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
",1.935,0.704021828587,3.10159170257778
"O=C(O[C@H]1CCOC1=O)c1ccccc1OCc1ccc(Cl)cc1
",3.3913,0.761199709424,2.495247580594997
"C/C(=C/c1cccc(OC(C)C)c1)C[NH2+]C1CC1
",2.6029,0.817763214903,3.3131668106073
"CC[C@H]([NH2+][C@@H]1CSCc2ccccc21)c1c(C)noc1C
",3.2940400000000003,0.925958191971,4.329486126967087
"C[NH2+][C@@H]1CCC[C@@H]([C@@H]2CCOC3(CCCCC3)C2)C1
",2.8679,0.810691458528,4.974040848590287
"[NH3+][C@@H]1CC[C@H](OCc2ccc(Cl)cc2[N+](=O)[O-])C1
",1.9278,0.674992304384,3.750837163296063
"O=C(CCS(=O)(=O)C1CCCC1)N1CCN(c2cc[nH+]cc2)CC1
",0.8968,0.801167441622,3.2699866501438644
"CC(C)[C@H]1CC[C@H]([NH3+])[C@H](C[NH+](C)C2CCC(C)(C)CC2)C1
",2.1527,0.799505920598,5.404882249917669
"Cn1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])n1
",-0.0851,0.836853548669,3.497363932526832
"O=C(COc1ncnc2sc3c(c12)CCC3)Nc1ccc2c(c1)OC1(CCCC1)O2
",4.239,0.64875318276,3.1406389878407825
"O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCC1=CCCCC1
",2.5229,0.7211813714730001,2.9138574351242443
"C[C@H]1C[C@H](C)CN(C(=O)NCc2nccn2Cc2ccccc2)C1
",3.1189,0.926110317059,2.8995130697222606
"Cc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)NC(C)(C)C)c2)cnn1C
",2.19672,0.867680834022,2.3028757117011183
"Cc1ncn(C[C@H](C)[NH2+][C@H](C)c2ccc(OC(C)C)cc2)c1C
",3.00024,0.844320517068,3.864925246541717
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](c2cc(=O)[nH]cn2)C1
",3.76632,0.718827823007,3.1410692694437703
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N1CCN(C(=O)N(C)C)CC1
",1.52942,0.652050802556,2.5925716812621413
"O=C(NNc1ccccc1)c1cc(Cl)ccc1NC(=O)c1cccnc1Oc1ccccc1
",5.5365,0.307691419564,2.131390564628889
"CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2C[C@H](C)S[C@H](C)C2)cc1
",1.9043,0.7998543109209999,4.3335680220112565
"C[C@@H](C1CC1)N(C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1CC1
",3.1715,0.784838965982,3.2033466869964204
"CCn1cc(Br)c(CN(C)C(=O)Cn2nc(C(F)F)c3c2CCC3)n1
",2.9469,0.7212535455149999,3.0483970555746347
"Cc1cccc2sc(NC3CCS(=O)(=O)CC3)nc12
",2.59382,0.922712291529,2.409430994806568
"CC(=O)N[C@H](C)C(=O)N[C@@H](C)CCCO
",-0.2118,0.593542711676,2.7894879922027407
"Cc1ccc(CC(=O)N2CCC(Nc3cccn[nH+]3)CC2)cn1
",1.24472,0.932812490785,3.2053728384158555
"O=C(NCCc1ccc(F)cc1)NCC1CC1
",2.0774,0.810549124408,1.7292319664559417
"CC[NH+]1CCN(C2(C(=O)N(C)Cc3ccc(C)o3)Cc3ccccc3C2)CC1
",1.30442,0.8573087438879999,3.676271198508816
"C[C@@H](CC#N)Sc1ccccc1NC(=O)CN1CCOC[C@@H]1C#N
",2.24376,0.7981272500959999,3.560025808262492
"N#C[C@@H](NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F
",2.89688,0.8831535951330001,2.6878034208162696
"COC(=O)N(C)CCCC(=O)N1CCOC[C@H]1CC(C)C
",1.7383,0.75518308045,3.025307015238167
"O=C(Oc1ccc(I)cc1)[C@@H]1COc2ccccc2O1
",3.0366,0.450159914409,2.5919390254619903
"CCOc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1
",5.37822,0.321137212973,2.388472914285366
"CC[C@@H](NC(=O)NC1CC[NH+](CC(N)=O)CC1)c1cc(F)ccc1F
",0.2477,0.603575668012,3.9839830696378065
"Cc1cc(C(=O)N[C@H]2CCCC[C@H]2C[NH+](C)C)nn1C
",0.16162,0.8460906987919999,4.045585784443838
"O=C(Cc1cccc(O)c1)NNc1ccc(-c2ccccc2)nn1
",2.535,0.627832989383,2.1223106061878205
"Cc1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1Cl
",4.33898,0.729479935251,2.509839364424373
"C[C@H]1CN(C(=O)c2ccccc2C(=O)c2cccs2)C[C@@H](C)O1
",3.2285,0.7996793399259999,2.8679490842424786
"COc1ccc(F)c(CN(Cc2sccc2C)C[C@H](C)O)c1
",3.58722,0.824149062818,2.7904254192788773
"O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)[C@@H]1Cc2ccccc2O1
",2.8332,0.8521477764030001,2.9828771051791705
"Cc1cc(C(=O)Nc2ccc(Br)c(C)c2)[nH]n1
",3.04134,0.883992236496,2.3014583985345
"O=Cc1c(Cl)ncnc1-c1ccc(F)c(F)c1F
",3.0268,0.474122135111,2.6768251591159338
"c1ccc(CN2CN(n3cnnc3)c3nc4ccccc4n3C2)cc1
",2.3283,0.577362666551,2.7707786207920275
"CC[NH+](CC)[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1
",3.4922,0.632624551208,3.808654501051524
"C=CCNc1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c12
",2.08474,0.834748219042,3.990867466586016
"CN1CCO[C@H](C(=O)NC2(C(N)=O)CCCCC2)C1
",-0.3786,0.758204281827,3.191712536940248
"CN(C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1
",3.7757,0.727534731683,2.8168699972617834
"C[C@@H]1CC[C@@H](C)[C@](O)([C@@H]2CCOC3(CCC3)C2)C1
",3.5229,0.7555587763089999,4.552962502914991
"C[C@@H](Nc1ccccc1C(=O)[O-])C(=O)[O-]
",-1.3996,0.692927078202,3.518106189723275
"CCC[C@H](C)CS(=O)(=O)N[C@H]1CCN(c2c(F)cccc2F)C1=O
",2.4257,0.8120323396600001,3.4347789199923917
"COc1cc(C[NH2+][C@@H](C)c2cccc(-n3cccn3)c2)cc2c1OCCO2
",2.4767,0.72746291162,3.587948604325053
"COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2Cl)c1=O
",3.5737,0.469755677811,2.227709647658342
"Cc1ccc2cc3c([nH+]c2c1)N1CCCC[C@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
",1.91412,0.6449237292710001,4.458843712932593
"CC[C@@](C)(NC(=O)c1cnc(Cl)c(Cl)c1)C(=O)[O-]
",1.0368,0.851339643515,3.3189037669603736
"COc1cccc([C@@H](NCc2ccc(OC)c(F)c2)c2[nH+]ccn2C)c1
",2.8747,0.70269858915,3.459882248532708
"Cc1ccc(NC(=O)N(Cc2cccs2)C(C)C)cc1
",4.49902,0.843909302691,1.9567795316551744
"O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1
",2.4302,0.630872830198,3.393510107008748
"CC1=NC(S[C@@H](C)C(=O)Nc2ccc(C)cc2)=NC(=O)[C@@H]1CCO
",2.41092,0.855680257468,3.5248713245109498
"O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
",3.0528,0.6464973551309999,2.7326320589728628
"C[NH+](C)[C@H](CNC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccco1
",-0.2434,0.718526077685,4.105672323070305
"O=C(c1ccccc1Nc1ccccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1
",4.0748,0.581991095422,2.1478114332686946
"CCCC[C@H](CC)Cn1ccc(C(=O)[O-])c1
",2.068,0.7116987982899999,3.5125693784355216
"O=C1OCCN1c1ccc(C(=O)N2CCC[C@@H]2c2cccc(F)c2)cc1
",3.7596,0.8185264704,2.6039368680753263
"COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])ccc1NC(=O)c1ccccc1
",2.0742,0.718812207982,4.189920029439722
"CC1(C)CCC[C@H]1NC(=O)NC1CCN(C(=O)c2ccoc2)CC1
",2.7621,0.888019609757,3.081543340972725
"CCOC(=O)c1sc2nc(C[NH+](C)C)nc(N3CCC[C@@H](CO)C3)c2c1C
",1.02962,0.723774808477,3.7266684173727658
"CC(C)(C)c1ccc(C(=O)Oc2ccc([C@H]3N[C@@H](C(=O)[O-])CS3)cc2)cc1
",2.6568,0.642592180716,3.3551344683729374
"Cc1cc(F)ccc1CN1CCO[C@@H]2CCCC[C@@H]21
",3.2775199999999995,0.798005886357,2.938259911597896
"CC(=O)c1sc2[nH+]c(C)c3c(c2c1N)CCCC3
",2.68742,0.798946231145,3.681225272145761
"CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
",5.47614,0.431034212607,2.3856206065930583
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",3.44372,0.582821548987,2.2344632121195147
"Cc1ccc(O)c(CN(C)C[C@@H]2CC[NH+](Cc3ccccc3)C2)c1
",2.23742,0.854521966313,3.9313043740700864
"COc1ccc(OC)c(N2CCN(CC(=O)NCc3c(F)cccc3F)C2=O)c1
",2.5404,0.7673237732870001,2.307632442888746
"CCOc1cc2c(cc1OCC)CN(C(=O)N[C@@H]1CC=CCC1)CC2
",3.6604,0.807335624708,2.9277696917113865
"O=C([O-])CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
",1.9342,0.779935940076,2.325990322424383
"O=C(C[C@H](O)c1ccc(Cl)cc1)N1CCC[C@H]([NH+]2CCCC2)C1
",1.4332,0.881746253118,4.224592978809452
"Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4CCCC4)c(C)c32)c1C
",3.937780000000001,0.6326498297950001,2.6029371817713525
"COC(=O)CCNC(=O)[C@@H](c1cnn(C)c1)N1CCOCC1
",-0.5273,0.73976296326,2.9242467755006563
"Cc1ccc(-c2nc(NC(=O)c3ccncc3Cl)sc2C)s1
",4.78914,0.7067055215620001,2.4120114465167823
"C[C@@H](CS(C)(=O)=O)N(C)Cc1nnnn1-c1ccccc1
",0.5272,0.7892732298620001,2.888116717876727
"Cc1cc(=O)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c[nH]1
",3.51462,0.7326951151440001,2.0137416207920267
"CC1CCN(C(=O)Cn2cc(-c3ccccc3)cn2)CC1
",2.8086,0.862860682111,1.994053960911362
"Cc1ccc2c(CC(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)coc2c1
",1.4655200000000002,0.907043016411,3.9411364096273815
"CCCCNC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
",2.8666,0.492296867499,2.0154467441276798
"CC(C)(C)c1ccc2c(c1)CCN2C(=O)[C@H]1CCC(=O)NC1
",2.3994,0.8658461334729999,2.8943850661893435
"Cc1cccc2c1N(C(=O)c1ccc(Br)cc1O)CC2
",3.66602,0.8424057728479999,2.192831729457371
"C[NH+](C)CC(=O)OCC[N+](C)(C)C
",-1.6197,0.442382240073,4.1614747150437905
"O=P1(NC2CCCC2)COc2ccccc2OC1
",3.1831,0.8237835842560001,3.2802331328133953
"COc1ccc(-n2cccn2)c(C[NH+]2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)c1
",-2.2383,0.669414776369,4.857303822570568
"COC[C@H]1CCCN(c2ccc(-c3nc(C)c(C)c(=O)[nH]3)c[nH+]2)C1
",1.7306400000000002,0.934203350859,3.9498926622396944
"COc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1C
",4.491619999999998,0.8604571976350001,1.7779765116788546
"CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)cc2F)C1=O
",2.9812,0.7982353025210001,2.764257560383019
"CCNC(=O)N1CC[C@@H]([NH2+][C@H]2CCCOc3cc(C)ccc32)C1
",1.57592,0.896791029601,4.044863608180081
"COC(=O)C[C@@H]1CCCC[NH+]1Cc1cc2cccc(OC)c2o1
",1.9419,0.8611118930339999,4.223304866921339
"CCc1ccc(CC)c(NC(=O)C[NH+]2CCc3sccc3C2)c1
",2.4526,0.867538831134,3.894355431305781
"CC[C@H](NC(=O)c1ccc(C)c(NC(C)=O)c1)c1ccc(Cl)cc1
",4.48792,0.802722597944,2.2486016091751106
"C[C@@H]([NH2+]CC1([C@@H](O)c2ccccc2)CC1)c1ccc(F)cc1
",2.9639,0.837210414307,3.7365617198010783
"CCOc1cncc(NCc2nncn2-c2ccccc2)n1
",2.0681,0.7533064160549999,2.485299688547704
"COc1ccc(CNC(=O)[C@@H]2CN(C(=O)C[NH+](C)C)Cc3cn(C)nc32)cc1
",-0.6846,0.719252559299,3.80505440256427
"Cc1cccc(C)c1NC(=O)CNc1cccc(OC[C@@H]2CCCO2)c1
",3.91184,0.7650819639149999,2.4959405603830174
"CC[NH+](C)C[C@H]1CCN(C(=O)NCc2ccco2)C1
",0.3457,0.8257813755410001,3.982460424418409
"CCOCC(=O)[C@H]1CCOC2(CCC2)C1
",1.9413,0.718182298831,3.7244986013019736
"Cc1cccc(COc2cccc3c2CC[C@H]3O)n1
",2.94862,0.908025372664,2.644934951506812
"Cc1c(CN(C)[C@@H](C)CC#N)c(=O)n(-c2ccccc2)n1C
",2.2184,0.85250827617,3.009854120413808
"CSc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccc(C)cc3)cnc21
",3.10162,0.447376419351,2.3509078522627256
"Fc1ccc([C@@H]2CN(CC3(CN4CCOCC4)CCCCC3)CCO2)cc1F
",3.6208,0.742082644677,3.123392791942246
"O=C(COc1ccccc1F)NNC(=S)Nc1ccc(F)cc1
",2.3614,0.591040869626,1.8762346842164368
"COc1cc(F)cc(CNCc2cnc3c(C)cccn23)c1
",3.08022,0.7770835902750001,2.3570859945493954
"O=S(=O)(N1CCCCC1)N1CCc2cc(Br)sc2C1
",2.5994,0.806278376509,2.660543815319389
"C[C@H](NC(=O)NC[C@H](O)c1ccc(F)cc1)c1cccc(-n2cccn2)c1
",3.1052,0.617557377919,2.9283739728684424
"CCN(C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1)C(=O)c1ccc(C)nc1
",2.52882,0.795365268258,3.98491755119758
"Fc1ccc(/C=N\c2cccc(Cl)c2Cl)cc1
",4.8831,0.6581405029899999,2.0687021587636334
"N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1n[nH]c(N)c1C#N
",4.49456,0.6303209911300001,2.963528818594225
"Fc1ccccc1CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1
",5.0368,0.435757855592,2.841927205320728
"Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)cs2)c1
",4.58144,0.6303635990290001,2.228815336870456
"C[NH+]1CCN(c2ccc(NC(=O)c3ccc(NC(N)=O)cc3)cc2)CC1
",0.7642,0.664262578386,2.823467743101915
"C[C@H]1CCN(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)[C@H]2CCCC[C@H]12
",2.5139,0.884780264226,3.309722162611953
"O=C(c1ccc(F)cc1Br)N1CCO[C@H](c2ccc(F)cc2)C1
",3.941,0.761026021494,2.5480255657866824
"CCO[C@@H](C)c1noc(CNC(=O)N2CCC[C@H]2c2ccc[nH]2)n1
",2.5419,0.8451027117300001,3.6002970162105554
"CSCC[C@@H](C)N(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
",3.08972,0.848378883703,2.9577149405801637
"Cn1ncc(NC(=O)Cn2ccc3cc(-c4ccc(F)cc4F)ccc32)n1
",3.3537,0.590332660573,2.5341247630368238
"O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(F)cc2Cl)cc1
",3.155,0.480929369554,2.058612041484801
"Cn1cc(C[NH2+]CC2(N3CCOCC3)CCCCC2)c(C(C)(C)C)n1
",1.8161,0.8880379678939999,3.5869827638039444
"CCC[NH2+][C@@H](C1CCCCC1)[C@@H]1CCCc2cccnc21
",3.4238,0.865063812723,4.077885208852942
"CCC(=O)Nc1ccc([C@@H](C)[NH2+]Cc2ccncc2)cc1
",2.2547,0.8564288490440001,3.290635152889989
"CCOC(=O)c1ccc(CNc2cc(NC(C)=O)ccc2C)o1
",3.33522,0.7843852996070001,2.045951551819988
"C[C@H]1CN(C[C@H](O)C[NH+]2CCC(Cn3cccn3)CC2)C[C@H](C)O1
",-0.3519,0.771919001751,4.69902891238392
"CC(C)NC(=S)N(Cc1ccccc1)C[C@@H]1CCCO1
",2.9505,0.835574531027,2.567104696270309
"CCCC(=O)NC(=S)Nc1ccc(Cl)cn1
",2.3481,0.8173788052359999,2.120067356467212
"C#CCN(CC(=O)[O-])[C@H](C)C(=O)NCCC
",-1.4138,0.571355892849,3.758139458355603
"CCc1ccc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)o1
",1.0117,0.904327161369,4.4597205565682625
"C[NH+](Cc1cn(CCC#N)nc1-c1ccccc1)C1CCS(=O)CC1
",1.38958,0.8587313890889999,4.1482600763267685
"CC(C)c1ccc(OCC(=O)N2CCCCC2)c(Br)c1
",3.9638,0.8016216325309999,1.9082240371496797
"COC(=O)c1c(C2CC2)csc1NC(=O)CC1CCC1
",3.5408,0.824860337947,2.303146284901926
"Cc1nn(S(=O)(=O)C(F)(F)F)c(C)c1CS(=O)(=O)c1ccccc1
",2.17154,0.81160213912,2.7414108259680408
"C[C@@H]1CCc2ccccc2N1C(=O)OCC(F)(F)F
",3.5266,0.764896930768,2.721179233378788
"COC(=O)c1sccc1NC(=O)CSc1ccc(N)cc1
",2.8477,0.498797574369,2.124045184969328
"CCC[C@@H](C)/C([O-])=N/S(=O)(=O)Cc1ccccc1
",1.7114,0.5868598253890001,3.27561677006669
"CC(=O)Oc1cc(CCC(=O)[O-])c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
",0.9951,0.468898728667,2.874179819281693
"CCOc1ccc2[nH]c(C(=O)N3CCC(OCc4ccccc4)CC3)c(C)c2c1
",4.69642,0.632393517406,2.2240022841585887
"CC[C@@H](C)N(C)C(=O)Nc1ccccc1C
",3.25722,0.819202574359,2.2849638897381737
"CON(C)C(=O)C[NH+](CCCO)[C@@H]1CCc2ccccc21
",-0.039,0.714310046893,4.33780707872719
"O=C(Nc1nc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cs1)c1ccc(=O)[nH]c1
",2.6284,0.6113627434960001,2.3300748358409464
"CO[C@@H](CNC(=O)N1CCC[C@H](CCO)C1)c1cccc(Cl)c1
",2.8315,0.8309363827509999,3.0776629303963263
"C[C@H](CNC(=O)Cn1cnc2ccc(F)cc2c1=O)Cn1cccn1
",1.1846,0.737739339727,2.8395328553083523
"COc1ccc(NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
",1.952,0.555917361448,1.9857148424668212
"C=CCn1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
",4.4845,0.28415807224,2.2228714679996138
"C[C@@H](NC(=O)Nc1cccnc1)c1cccc(NC(=O)c2ccccc2)c1
",4.2166,0.6116537371,2.2701657191479114
"CCC(C)(C)[NH+](C)C[C@@H](CS)C(C)C
",1.8917,0.6316361742800001,4.988992213106176
"CCOC(=O)[C@@H](CC)Sc1nnc2sc3ccccc3n12
",3.3778,0.522184619031,2.9167451528899915
"CC[C@@H]1CCCC[NH+]1CCNC(=O)NCc1ccc([S@](C)=O)cc1
",1.0706,0.696607766197,4.4917932444712685
"Cc1cc(-c2cnc(C)nc2C2CCC(CNC(=O)Cc3ccccc3F)CC2)on1
",4.52024,0.604018729059,2.6413519317787166
"CN(C)C(=O)COc1ccc(NC(=O)c2cn3cccnc3n2)cc1
",1.4486,0.767541768924,2.284896306599176
"Clc1ccc(CC[NH2+][C@@H]2CCO[C@]3(CCOC3)C2)cc1
",1.784,0.925804386051,4.661603445857448
"CC[N+]1(CCC[NH+]2CCOCC2)CCCCC1
",0.3122,0.701142135811,4.50238073568671
"Nc1c(Br)c(=O)n(CC(=O)Nc2cccc(Cl)c2)c(=O)n1Cc1ccccc1
",2.6951,0.604925533265,2.1712909766153263
"CC1(C)CCSC[C@H]1[NH2+]CCC1CCCCC1
",3.0519,0.808303707204,4.220911254015801
"CCC(=O)N1CCCc2cc(NC(=O)Nc3cc(C)cc(C)c3)ccc21
",4.63664,0.8088193919059999,2.133100511592218
"CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccccc1C
",3.59482,0.7541314470839999,2.363411800945862
"COc1ccc(C(=O)NC(=S)Nc2cccc(C)c2C)cc1OC
",3.4474400000000003,0.814581935744,1.821143992801208
"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1
",3.2976,0.8538447133499999,3.2861138185512138
"Cc1occc1C(=O)Nc1ccnc2ccc(F)cc12
",3.52762,0.756653385451,2.073226726565526
"CNC(=O)c1ccc(Cl)c(NC(=O)[C@H](c2ccccc2)C(C)C)c1
",4.0779,0.8264686954770001,2.3638309798044808
"Cc1cccc(OCCNC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
",1.4412200000000002,0.487064738706,2.9664821825815513
"CN(CC#N)[C@H](C(N)=O)c1cccc(F)c1
",0.80748,0.776975799894,2.8892261437632185
"CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1
",3.0472,0.848056409482,2.7991976331511363
"C[C@H]1CN(C2CCN(C(=O)COc3ccc(C#N)cc3)CC2)CCO1
",1.64878,0.838571866004,2.730623537865233
"Cc1sc(CNC(=O)N2CCC[C@@H](C(F)(F)F)C2)nc1-c1ccc(Cl)cc1
",5.25582,0.713575517563,2.9094776481419964
"CO[C@H](CN[C@@H](C)c1cnn(-c2ccccn2)c1C)c1ccccc1Cl
",4.26742,0.647014071601,3.1937115178281004
"Cc1nnnn1/C(=C\c1ccccc1)C(=O)Nc1cnc2ccccc2c1
",3.16652,0.559745279482,2.467548162422247
"CCC[NH+]1CCCN(C(=O)NCCc2ccccc2F)CC1
",1.0784,0.850195703464,3.75281324129293
"Cc1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc2n1
",4.94872,0.544707665507,1.7134277490449623
"CN(Cc1cnn(C)c1)C(=O)CCN1C(=O)NC2(CCCCC2)C1=O
",1.0233,0.8170508511139999,2.9940674939091885
"CC(=O)c1ccc(O[C@@H](C)C(=O)NCCc2ccc3c(c2)OCO3)cc1
",2.7441,0.769232889688,2.4299417079921675
"CCOc1ccccc1CNC(=O)[C@H]1Cc2ccccc2S1
",3.4185,0.900277253425,2.534779312721499
"CNC(=O)NCC(=O)NCC1CCCCCCC1
",1.3921,0.717742059224,2.013323118299608
"COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)C(C)C
",4.0697,0.680866245729,1.837639104848277
"Cc1nc2c(s1)[C@@H](N[C@@H]1CCN(c3ccccc3Cl)C1=O)CCC2
",3.87742,0.872764468089,3.450339156678781
"NC(=S)c1c(F)cccc1-n1cnc2ccccc21
",2.7988,0.724284411665,2.2404412512168244
"CCOC(=O)C1CCN(C(=O)N[C@H]2CCC[C@@H]([S@@](=O)CC)C2)CC1
",2.0509,0.766864438161,3.5525539860124313
"O=C(NCCN1CCN(c2ccccc2)CC1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.0524,0.746972655486,2.5992036975986785
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn(OCc3ccccc3F)c2=O)cc1
",1.6933,0.558779877156,2.4382395297770945
"COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3N2)c1
",5.5668,0.484271583405,3.4934827353362543
"CCC[NH+]1CCC(N(C)CCS(N)(=O)=O)CC1
",-1.336,0.659557860589,4.331090327659954
"Cc1ccccc1C1(CNC(=O)c2occc2C)CCOCC1
",3.3746400000000003,0.923131028099,2.5044999128339733
"Cc1ncccc1N1CC[C@H](CO)C1
",1.20862,0.774081399482,2.648426733534574
"O=[N+]([O-])c1ccc([O-])c(/C=[NH+]/Cc2ccccc2)c1
",0.3681,0.498050663282,3.4917617640373377
"NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1
",-0.78,0.7684604208069999,1.9800143610981
"C[C@@H]1CN(c2ccc(NC(=O)CCC3CC3)cc2)CCO1
",3.0404,0.8950096294769999,2.4378228451976813
"Nc1n[nH]c2nc([C@H]3CCCN3S(=O)(=O)Cc3ccc(F)cc3)cc(C(F)(F)F)c12
",3.3649,0.59047506895,3.364361719042165
"COC(=O)C1CCN(C(=O)[C@@H](C)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1
",0.7004,0.7271313194300001,3.708291254720473
"Cc1ccc2c(COC(=O)Cn3cnc4c(cnn4C)c3=O)cc(=O)oc2c1
",1.28822,0.391946581697,2.5078945943218653
"CCO[P@]1(=S)Oc2cc3c(cc2[C@](C(=O)OC)(C(F)(F)F)O1)OCO3
",3.0159,0.560524561143,4.3894888105848615
"C[NH2+]C[C@@H]1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
",1.2633,0.661659701029,3.4870144237327003
"Cc1ccc(SCC(=O)OCc2nnc(-c3cccc(C)c3)o2)cc1
",4.1889400000000006,0.469228585667,2.131080082330488
"CC[NH+](CC)[C@H](C)CNC(=O)N1CCO[C@@H](C)C1
",-0.2701,0.737483051867,4.336920836765452
"CC(=O)Nc1cccc(C(=O)NNC(=O)Nc2ccc(C)cc2Cl)c1
",3.0733200000000003,0.625188975353,1.9322365204575789
"Cc1ccc(N[C@H](C)C(=O)NC(N)=O)c(OCC(=O)N(C)C)c1
",0.45732,0.718395768104,2.6824234239688547
"C[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+]1CCC(CC(N)=O)CC1
",0.8373,0.762210034052,3.8109709426080065
"COC[C@H](C)n1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C
",4.83554,0.422933101982,2.829814119919373
"Cc1cc(C)cc([C@@H](O)C2(C[NH3+])CCOCC2)c1
",1.37554,0.860241840783,3.718944958449735
"O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NN=C1CCCC1
",3.6862,0.617940213928,2.299018506201124
"C[C@H](CS(C)(=O)=O)C(=O)NCC1(CN2CCOCC2)CCCCC1
",1.0659999999999998,0.744736985537,3.1248708921309625
"COc1ccc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c(O)c1
",2.4034,0.678174671557,2.0769836305428395
"O=C(NCc1cccnc1)c1ccc(N2CCCS2(=O)=O)cc1
",1.5515,0.930268800676,2.147732779966841
"Cc1cccc(N2CCN(C3=NC(=O)C(=C4CCCCC4)S3)CC2)c1
",3.96462,0.6898307531389999,2.57332900224619
"CC1(C)C(n2c(Cl)nnc2C2CC2)C1(C)C
",3.4160000000000004,0.775860621582,3.0330756798511462
"CC[C@H](C)NC(=S)NC1=CCS(=O)(=O)C1
",0.5613,0.7286516224799999,3.6280100358771215
"O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)Nc2ccc(F)cc2)CC1
",4.0673,0.6643257143169999,1.9454251521214212
"CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C
",2.95094,0.7989633149690001,3.751338599734817
"CCCCN(CCCO)c1ncc(C)c(C)n1
",2.0823400000000003,0.791894780158,2.523391622757087
"C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1C
",3.2506,0.8262536593790001,3.2607255974124465
"O=C(Oc1ccc2nccnc2c1)c1ccc2nnc(C(F)F)n2c1
",2.8293,0.418005791555,2.634335851561257
"CCOC(=O)c1c(Nc2nc3nonc3nc2N)sc2c1CCCC2
",2.4556,0.673398086936,2.9018954669458736
"O[C@@H](c1cncc(Br)c1)c1ccco1
",2.5188,0.8938077195440001,2.9158028873807265
"CCN(CC)C(=O)CCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
",3.7053,0.816297263067,2.842295138345598
"COc1ccc(-c2cnn3c(SCC(=O)N[C@@H]4CCCc5ccccc54)cc(C)nc23)cc1
",4.999219999999998,0.311748559414,2.939587385548247
"CN(C)c1ccc(F)cc1C=O
",1.7042,0.629662220354,2.20795550371553
"[NH3+][C@H](CC[S@@](=O)[O-])C(=O)[O-]
",-3.384,0.449087459557,6.2323037193642765
"Cc1cc(-c2nnc(NC(=O)c3ccc(C)c(C)c3)o2)c(C)o1
",3.81558,0.7705300403730001,2.2682731864353727
"C[NH+](C)[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O
",-1.2493,0.676635489498,4.488987721676786
"COc1ccc2ccn(Cc3ccc(Cl)nc3)c(=O)c2c1
",3.1068,0.689278253484,2.0774351588937083
"CC(C)(NCC(=O)NCC(=O)N1CCCC1)c1ccc(F)cc1Cl
",2.0424,0.82442142738,2.4049838529410668
"C[S@](=O)c1ccc(CNC(=O)N2CCC(=Cc3ccccc3)CC2)cc1
",3.813,0.8646161084799999,2.8426131757676347
"CO[C@@H]1CC[C@H]2OCCN(Cc3cnc(CC(C)C)s3)[C@H]2C1
",3.1099,0.822730917952,3.8347251034210794
"CCCC(=CC(=O)Nc1ccccc1C#N)CCC
",4.02338,0.753315894977,2.4000968390252435
"CN(C)C(=O)c1cccnc1SCc1cccc(Br)c1
",3.8382,0.760488434875,2.082960026160668
"Cc1n[nH]c(-c2cccc(CNc3nc(N(C)C)cc[nH+]3)c2)n1
",1.66732,0.754833118761,3.6399180946521534
"O=C(CC[NH+]1CCCSCC1)N1CCOCC1
",-0.7429,0.757176820273,4.31896626814453
"CCn1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nnc1-c1ccco1
",4.6807,0.431219474875,2.6731306298032216
"Cc1ccc(S(=O)(=O)CCCN2C[C@@H]3[C@H](C2)C[NH+]2CCCC[C@H]32)cc1
",1.15782,0.8643407176629999,4.517957780641899
"Cn1cc(C(=O)[C@H]2CCO[C@@]3(CCOC3)C2)cn1
",1.1885,0.748909880834,4.220984908771634
"N#C[C@@]1(C(N)=O)[C@@H](c2cccnc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21
",4.1200800000000015,0.553721977676,3.9686472522728886
"CC(C)[C@@H](Sc1nnc(N)s1)C(=O)Nc1ccc(C(C)(C)C)cc1
",4.1732,0.7478548801989999,2.8576598985780173
"Cc1cc(=O)n2nc(C)c(C(=O)[O-])c2[nH]1
",-0.99706,0.680388837095,3.4013415803423785
"NC(=O)c1c[nH]c(C(=O)Nc2ccc(Cl)c(Br)c2)c1
",2.7818,0.795832692159,2.318467582577771
"C[C@H]1CCC[C@@H](C)N1C(=O)N1CC[NH+](C)CC1
",0.1996,0.6596227352440001,4.571891756133248
"COc1ccc(-c2nc(NCCC3=c4cc(OC)ccc4=[NH+]C3)sc2C)cc1
",1.50242,0.643942609313,3.233964809619928
"CSCCOC(=O)[C@@H]1CCCN(C(N)=O)C1
",0.6833,0.595029263685,2.7823893085054543
"Cc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2cccnc2)c(C)c1
",4.80106,0.6193816391170001,2.278596691108751
"C[NH2+][C@H](C)c1ccn(CCS(C)(=O)=O)c1
",-0.2131,0.7872026914200001,4.275729651261736
"O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1
",4.0486,0.624486840216,2.177509798254769
"C[C@H]1CCCN(c2nc(=O)c3c([nH]2)C[NH+](Cc2ccc4nccnc4c2)CC3)C1
",1.0906,0.7080904945290001,4.296587744798224
"C/[NH+]=C(/NCCc1ccccc1)NCc1[nH+]ccn1C
",-1.1725,0.500363948961,4.036679190616901
"O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCCc2ccccc21
",3.0422,0.792253571393,2.0207304125405834
"C[C@H]1[NH2+]CCN(Cc2ccco2)C1=O
",-0.4263,0.722438434649,4.075805964303804
"Cc1nn(C)cc1CNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2
",-0.24308,0.85661042689,4.674560695305021
"Cc1sc2ncnc(OCC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)c2c1C
",4.70608,0.404176460935,2.6339573749310685
"COC(C)(C)CNC(=O)NCC(C)(C)c1ccccc1
",2.6884,0.836728296826,2.333064513340154
"CC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCO1
",1.6474,0.851522988778,2.7475077467874343
"COC[C@H](C)N1CCN(c2cccc(F)c2C(C)=O)CC1
",2.1852,0.7818064315009999,2.646644569335612
"COc1cccc(OCc2cc(C(=O)N3CCC[C@H]3c3nccs3)no2)c1
",3.696,0.626079077204,2.8947680785217433
"O=C(c1ccn(CCOc2cccc(Br)c2)c1)C1CC1
",3.9223,0.724869781943,2.352812151666741
"Cc1[nH+]ccn1CCCC(=O)N1CC[C@@]2(CCCN(C)C2=O)C1
",0.86172,0.839233820161,4.431687216587699
"COCCCNC(=O)N1CCC[C@@H]1c1cccc(Br)c1
",3.3321,0.8198059178749999,2.507063400723752
"CCCCCCSc1nc2ncccn2n1
",2.7967,0.567585142423,2.4645805539080694
"O=C1CCCC[C@]2(CN(C(=O)c3ccc(CCO)s3)C[C@H]2c2cc(F)cc(F)c2)N1
",3.2297,0.764290925372,4.251308976708303
"CC(C)CCC(=O)NNC(=O)NCC(F)(F)F
",1.3153,0.670299790735,2.3365347636587384
"O=C(NCCc1ccccn1)c1cc(-c2cccnc2)n2c1CSC2
",3.1219,0.757937369263,2.725667452392859
"CCCOc1cccc(CNC(=O)[C@@H]2CCC(=O)N2)c1
",1.3702,0.833205821022,2.4717605667156555
"C=C(CC)C[C@H](O)C1([NH+]2CCCC2)CCCC1
",1.6951,0.7057448064899999,4.987198498913759
"Cc1nc2cc(NC(=O)C(=O)N[C@H]3CCCC[C@H]3n3cccn3)ccc2o1
",2.57132,0.6912996560789999,3.3432784683729384
"O=C(CSc1nc([O-])cc(=O)[nH]1)Nc1nc(-c2ccccc2)cs1
",1.6978,0.5339752785230001,2.6399645765652693
"Cc1nc2cc(OCc3cc(C(=O)N4CCCO4)no3)ccc2s1
",2.94922,0.716652282993,2.8054580787152936
"O=C(NC[C@H]1CCCO1)c1ccc(OCc2cn3ccccc3n2)cc1
",2.8221,0.736666160757,2.624133359583817
"COc1cc(C)ccc1NC(=O)c1ccc(F)c(Br)c1
",4.15752,0.8774226465680001,1.7152285226641661
"CCc1nc(C)nc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c1Cc1ccc(Cl)cc1
",4.56262,0.511220869168,2.295669195970952
"O=C1C[C@@H]([NH+](C2CCCCC2)C2CCCCC2)C(=O)N1c1ccc(Cl)cc1
",3.5222,0.781829224386,3.8058106895621138
"Cc1nc(N[C@@H]2CC(=O)N(C3CC3)C2)nc(C)c1CC(C)C
",2.46714,0.906925392413,3.0549279665676554
"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCc3ccccc3CC2)cc1
",3.11342,0.830897831124,2.5765775534674398
"CCN[C@]1(C(=O)OCC)CC[C@H]([NH+]2CCCCCCC2)C1
",1.2993,0.760370127545,4.604348434659395
"CS(=O)(=O)N1CCC(NC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)CC1
",1.0844,0.670712073176,2.3189668898810467
"CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cccc(-n2cccn2)c1
",3.1438,0.865280406918,3.0986902811730985
"Cn1cc(CCC(=O)N(CC2CCC2)c2ccccc2)cn1
",3.1860000000000004,0.8090562890899999,2.244885994549394
"C[C@H](CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)[NH+](C)C
",2.6642,0.5488657403980001,3.2251677136894066
"O=C(c1cc2c(F)cccc2s1)N1CCN(c2ccccc2O)CC1
",3.7084,0.7399544808990001,2.1288473900227967
"C[C@@H]([C@H](C)S(C)(=O)=O)N(C)Cc1cnc(C2CC2)s1
",2.2739,0.8103136285349999,3.7113765269825114
"Cc1ncc([C@H](C)[NH2+][C@H](C)c2ccccc2)s1
",2.83712,0.8780487463879999,3.949812357606243
"COc1ccc(C)c(NC(=O)Nc2cc(-c3ncco3)ccc2C)c1
",4.61104,0.696409322252,2.1321283759382883
"O=C(CNC(=O)c1ccc(F)cc1F)NCCC(=O)N1CCCC1
",0.8233,0.818428247947,1.9634201748281368
"CC(C)Cn1cc(NC(=O)C2CC2)cn1
",1.8876,0.824226364711,2.108371017490596
"C1C[C@H]([NH+]2CCN(C[C@@H]3CCOC3)CC2)C[C@H](C2CC2)C1
",1.1922,0.84883186566,4.737341821824237
"C[C@H]1CN(C(=O)c2ccc(CNC(=O)Nc3ccccn3)cc2)C[C@H](C)O1
",2.6527,0.865877978389,2.811354192648661
"COc1cccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1OCC#N
",3.4036800000000005,0.761454038039,2.3940348948690677
"O=S(=O)(NCCCn1ccnc1-c1ccccc1)c1cccs1
",2.9802,0.661758200196,2.2059553872103432
"CCc1nc(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)c[nH]1
",1.1088,0.763589608451,2.874580719719397
"OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCCC1
",3.6973,0.649563490685,3.1437659208162705
"C[C@@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc(C#N)c(Cl)c2)C1
",2.13858,0.8634853721510001,2.6953981126716156
"[NH3+][C@@H](CCc1cccc(O)c1)C(=O)[O-]
",-1.3148,0.659795827831,3.7182184744252615
"C[C@H]1Sc2ccccc2N(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)[C@@H]1C
",3.4465,0.730829415719,3.4095609552606465
"CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC
",3.67448,0.581586156715,2.833693810085314
"C=CCOc1cccc2c1N[C@@H](c1ccc(N(C)C)cc1)[C@H]1CC=C[C@H]21
",5.1439,0.728887297682,3.5083944005331467
"CCc1cccc(NC(=O)CN2CC[NH+]([C@@H](CC)CO)CC2)c1
",0.1589,0.687993234197,3.751874086496743
"CCC[C@@H](O)c1ccn(CC(=O)Nc2cccc(Br)c2)c1
",3.7228,0.809794080738,2.827149820425843
"CC(C)NC(=O)CCNC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",-0.6379,0.6738204411059999,5.074153992943735
"Cn1c(Nc2nc3ccccc3[nH]2)nc(=O)c2ccccc21
",2.5534,0.593711438726,2.299093549494449
"CC(=O)N[C@H]1CCC[NH+](C[C@H](O)COc2cccc(Br)c2)C1
",0.3722,0.6914441372769999,4.339827513913811
"Cc1c(C(=O)NCc2nnc3n2CCC3)cnn1C(C)C
",1.24012,0.928789297718,2.6009020298193932
"O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@@H]1C[C@H]1c1ccccc1
",1.7572,0.91045327215,3.7534968820046983
"O=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccc(I)cc1
",3.9381,0.33038742566,2.4085231049933618
"O=C(COc1ccccc1)Nc1cccc(-c2cnc3ccccc3n2)c1
",4.3143,0.55516566618,1.826690192607252
"O=C(C[C@H](O)c1ccc(Cl)cc1)N(Cc1ccc(F)cc1F)C1CC1
",4.2329,0.798320135571,2.6593616649555347
"CCOC(=O)c1c(Cl)nc2c(c1Cl)C(=O)CC(C)(C)C2
",3.7202,0.5987675853800001,2.7330464194843245
"CC[NH2+]Cc1cc(F)c(OCC=C(C)C)c(F)c1
",2.3931,0.777315747526,3.5237746096653844
"Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3F)C2=O)cc1
",5.63232,0.329037788245,2.2201885085732425
"C=CCC[C@H](C)OC(=O)[C@H]1CCCN(C(=O)CC)C1
",2.5329,0.5476678860549999,3.1414192015387243
"COc1ccc([C@H](C)N(C)c2nc(C)nc3[nH]ccc23)cc1
",3.47232,0.7832240785619999,2.9191326315800605
"CCCn1ccc(/C=C/CO)c1
",1.9036,0.728321951432,2.810901289914625
"COC(=O)Nc1ccccc1C(=O)N1CC[C@@H](C)[C@@H](O)C1
",1.7078,0.8762864775,2.8001719890360515
"N#Cc1cc(NC(=O)C(=O)NCCCn2cnc3ccccc32)ccc1F
",2.19208,0.536243289385,2.28975812967019
"Cc1cccc(C)c1-n1nnnc1CS[C@@H](C)[C@@H](C)O
",2.2816400000000003,0.917418621919,3.4518274627655154
"Cc1c(O)ccc2c(CSc3nnc(-c4cccnc4)n3C)cc(=O)oc12
",3.28982,0.421392699896,2.5066446431567027
"O=C(CS[C@H]1N=NC(=O)[C@H]2C[C@@H](c3cccs3)NN12)Nc1cccc(F)c1
",3.1551,0.78705827271,4.160145121428219
"CNC(=O)c1ccc(=O)n(CC(=O)N[C@@H]2CCCC[C@H]2C)c1
",0.9028,0.8803180809200001,2.900117982258875
"CCCCN(c1ccccc1)S(C)(=O)=O
",2.2527,0.7751376963050001,1.7994295540759635
"CC(C)CS(=O)(=O)CC(=O)N[C@H](c1ccc(F)cc1)C1CC1
",2.4638,0.8360778718709999,2.7941346419261937
"C[C@@H]1CN(c2cc[nH+]c(C(=O)NCc3ccccc3)c2)[C@H](C)CO1
",2.0443,0.939740402253,3.869795343969752
"O=C(CCc1nc(-c2ccncc2)no1)Nc1sccc1C(=O)NC1CC1
",2.6566,0.6465786252,2.3842058434948274
"CCc1nn(C)cc1NC(=O)c1cnc2onc(C)c2c1
",2.0794200000000003,0.7992686952310001,2.7442214561557687
"Cc1cc(C)c(NC(=O)CSc2nccnc2-n2nc(C)cc2C)c(C)c1
",3.9352,0.655077400425,2.4855628849149447
"Cn1cc(C(=O)NC[C@@H](O)C2CCOCC2)c(-c2ccccc2)n1
",1.6044,0.881238806847,2.783729185946166
"C[C@@H](CCC(C)(C)C)NC(=O)C(=O)Nc1cccnc1N1CCOCC1
",2.1877,0.7870736485150001,2.9024883296137887
"Cn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O
",3.6913,0.472905948452,2.0800407391659554
"CCC[C@@H](C[NH3+])[C@H](O)c1ccc(C)cc1F
",1.82572,0.795631982532,3.7354040230281513
"O=C(Nc1ccc2c(c1)CCC2)N1CCN(c2ccccc2F)CC1
",3.6685,0.881681036495,1.9505365891798032
"COc1cc(Br)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
",4.2360000000000015,0.748682963862,2.0904760367100987
"C[C@H]1CCCC[C@@H]1OCCNC(=O)Cn1nnc(-c2ccsc2)n1
",2.1131,0.777391655722,3.2887677281073535
"CCCC[NH+]1CCC(NC(=O)N[C@H]2CCCn3c(C)nnc32)CC1
",0.56802,0.750325241003,4.263870991966233
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)c2ccccc2)cc1OC
",5.34638,0.214825014221,2.273294648636986
"NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)c1ccccc1
",1.4845,0.684197898048,2.5165673228731773
"COc1cc2c(cc1OC)[C@H](c1c(O)nc(O)n(Cc3ccccc3)c1=O)[NH2+]CC2
",0.9289,0.585807642278,3.684862714517278
"COC(=O)Cc1nc(NC(=O)[C@H]2CC[C@@H]2C(=O)[O-])sc1C
",-0.11838,0.783198198883,3.6685532119873305
"CC(=O)Nc1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
",2.4832,0.653093294357,1.6585642922046056
"CC[C@H](Nc1ccc(F)cc1C#N)c1ccncc1
",3.655580000000001,0.882505676755,2.68458534777721
"CC(=O)Nc1ccc(SCCCC(=O)Nc2nc(C)cs2)nn1
",2.71092,0.5852056393389999,2.4668114889501656
"Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
",2.66432,0.940191268914,2.2210938928442427
"COC(=O)[C@H](C)[C@H](C)Sc1nc2ccc(C)cc2[nH]1
",3.16102,0.679550563926,3.2478082547931617
"Cc1ccc(NC(=S)NC2CCCCC2)nc1
",3.00912,0.781750083242,2.066947900521873
"CCCCC(=O)N[C@@H](C#N)c1ccc(Cl)cc1
",3.21108,0.859215059099,2.4758230079153978
"O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CC[NH+](C2CCCC2)CC1
",2.3088,0.764593176826,3.219243503884164
"C[C@H](OCC(F)(F)F)C(=O)Nc1cccc(NS(C)(=O)=O)c1
",1.964,0.83362953684,2.634434916169777
"COc1cccc2c1OCC(C(=O)N1C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C1)=C2
",2.3429,0.7765363829299999,3.829580090394576
"CCCCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(OC)c(OC)c2)C1=O
",3.09618,0.571981531831,2.300643140601256
"COc1ccc2cc([C@H](C)C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)ccc2c1
",4.2807,0.576139157809,2.9705216067903866
"C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)Cc1ccccc1F
",3.3252,0.826437212824,2.9792856861021573
"CC1CCC(NC(=O)[C@H](C)Sc2ccc(O)cc2)CC1
",3.5677,0.814178463946,2.5009328772998085
"COCCN(Cc1ccco1)C(=O)Nc1ccccc1OC
",2.9687,0.8456025815629999,1.9910815989449981
"C[C@H](C[NH3+])CN1CCCN(S(=O)(=O)c2cccnc2)CC1
",-0.344,0.834959463867,3.1532971476748664
"CCC[C@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2cccc3cn[nH]c23)C1
",1.6626,0.760969967021,4.436275066230072
"CN(CC[C@H]1CCCC1=O)C1CC[NH2+]CC1
",0.4033,0.768184898133,4.410695358976722
"COc1cc(C)c([C@H](C)NC(=O)N2CCCCCCC2)cc1OC
",4.04892,0.870678578731,2.4465250827164944
"O=C1c2ccccc2-c2cc(Br)c(N3C(=O)C=CC3=O)cc21
",3.0899,0.623581642265,2.5331630594200067
"CCCCO[C@@H]1C[C@H](N(C)C(=O)/C=C/c2cccnc2)C1(C)C
",3.537,0.557245521043,3.5392562218164443
"CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1
",4.3246,0.552508297399,2.3386562090984158
"Cc1cc(C(=O)Nc2cccc(C)c2C)ccc1-n1nnc2cccnc21
",3.99306,0.5804244562449999,2.1548732145852725
"COc1ccc(C[NH+](C)[C@H](C)Cc2cccs2)s1
",2.4641,0.858594577044,4.416971552436333
"Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(C(C)(C)C)cs4)nnc12)OCCO3
",4.44692,0.4226945727000001,2.8224853265041365
"COCCN1C(N)=[NH+]C[C@]12CC[C@@H](C)C2
",-1.0975,0.657194782309,5.165053531423028
"O=C(NC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1)c1ccccc1
",3.9326,0.5377505753140001,2.0073698574485515
"COc1ccc(Cl)c2[nH+]c(-c3ccccc3)cc(N)c12
",3.5651,0.7634936308570001,3.0982744998448792
"Cc1nc(CC(=O)N[C@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)cs1
",4.465319999999998,0.8279319849719999,3.1124934130412294
"Cc1ccccc1NC(=O)NNC(=O)N[C@H](C)c1oc2ccccc2c1C
",4.14654,0.504359943868,2.727417291866692
"Cn1ccnc(NCC(C)(C)Cc2ccccc2)c1=O
",2.4611,0.907870381661,2.3094831030837444
"Cc1ccccc1OCC(=O)NCCOc1ccc2c(c1)CCC(=O)N2
",2.45372,0.7487089891680001,2.0913236433098152
"C[C@H]1CCC[C@H]([C@](C)(O)C(=O)[O-])CC1
",0.7037,0.677594497316,3.8966152098593376
"Cn1c(Cl)cnc1COC(=O)CCCc1nc2ccccc2c(=O)[nH]1
",2.3761,0.681898644833,2.5658308678126134
"CC1CC[NH+](CCNC(=O)N2CCC[C@H](c3nnc4ccccn34)C2)CC1
",0.9331,0.852842072491,3.99895503080996
"COc1ccc(CN(C(=O)Nc2ccccc2)[C@@H](C)c2ccccc2)cc1OC
",5.4991,0.5630709210629999,2.3350430619493885
"CC(=O)c1ccc(NC(=O)C[NH+]2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1
",2.7155,0.494436584395,3.0817888714850774
"CC[NH2+]CCCc1nnc(-c2cscc2C)o1
",1.62242,0.8017259235079999,3.79822011402266
"CCNc1ccccc1S(=O)(=O)NC[C@@]1(C)CCCO1
",1.9658,0.846939684552,3.0048043058712364
"O=c1cc(CNc2cccc3ccccc23)nc2ccccn12
",3.4598,0.616622316348,2.0429857005756435
"CC#CC[NH+](CCC)C1CCC([NH3+])CC1
",-0.1423,0.6246213258600001,5.810403222690308
"CS[C@H]1CC[C@H](NC(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)C1
",2.80802,0.8879751575839999,3.2546081612036684
"Cc1ccc2c(c1)N(c1ccccc1)CCC(=O)N2
",3.4753199999999995,0.8240006154009999,1.970479992475568
"C[C@]([NH2+]CC1CCC1)(C(=O)[O-])C(F)(F)F
",-0.5792,0.7243561063160001,4.628807849642303
"C[C@H](CNC(=O)NC[C@H]1CCN(c2ccccc2)C1)N(C)c1ccccc1
",3.337,0.775646303458,2.895092669556369
"COc1ccccc1NC(=[NH2+])SCc1cccc(C(N)=O)c1
",1.2545,0.578688253546,2.532687377037874
"O=C(NCc1cccc(F)c1)c1cc(-n2cnnn2)ccc1Br
",2.4939,0.7588261080500001,2.16460201073607
"CCOCCN(C)CN1C[C@@H](c2ccccc2)CC1=O
",1.9283,0.717597851311,2.863536275217678
"CCS(=O)(=O)c1ccc(NCC(=O)NC(=O)NC(C)(C)C)cc1
",1.5164,0.760175517481,2.175569533377365
"O=Cc1cn2c(nc3ccccc32)s1
",2.3615,0.568045873112,2.6550982217146526
"CCC[C@@H]1[C@@H](C)CCCN1C(=O)CNS(=O)(=O)c1cnn(C)c1
",1.1256,0.850488984684,3.393098872915344
"Cc1ccc(NC(=O)[C@@H](C)N2CCO[C@H](c3ccc(F)c(F)c3)C2)c(F)c1
",3.81282,0.852713144411,2.9459953914498627
"O=C(Cc1cc(F)ccc1F)N[C@H]1CCN(c2ccccc2Cl)C1=O
",3.0824,0.894970252323,2.6310668345685286
"O=C([O-])CC(COc1ccccc1)CC(=O)[O-]
",-1.0384,0.633907609462,3.0689183003348277
"CCCC[NH+](CCO)Cc1ccc(Br)cc1
",1.6264,0.789242577071,4.0181007770369215
"Cc1n[nH]c(C)c1S(=O)(=O)N[C@H](C(=O)[O-])C(C)C
",-0.92066,0.75535253207,3.3898168246704703
"O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
",3.3402,0.752752232192,2.0602406266793203
"NC(=O)c1ccc(OCC(=O)NCc2cccc(Cl)c2)cc1
",2.1341,0.858922547864,1.6628362604125613
"CCOc1ccccc1OCCN1CCc2sccc2C1
",3.5839,0.7937945253659999,2.060824017454502
"Cc1noc(C)c1CCC(=O)Nc1ccc(CC[C@H]2CC[NH+](C)C[C@@H]2C)cc1
",2.96604,0.7641390919519999,4.069546890006735
"CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1
",2.6995,0.549420914082,4.833879150898471
"C[C@@H](NC(=S)NC1CC1)c1nc(-c2ccc(F)cc2)no1
",2.5632,0.844776037888,2.7001219195131974
"COCCN1C[C@@H](C(=O)Nc2nccs2)CC1=O
",0.5765,0.864507175955,2.7247746055085593
"O=C(NCc1ccc(OC2CCCC2)nc1)C(=O)Nc1cccc(F)c1F
",2.9361,0.7806815299150001,2.3038650227770816
"COc1cc(Nc2ccc([N+](=O)[O-])cn2)ccc1Br
",3.5045,0.6722454481360001,2.1185444442502064
"O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@@H](N2CCS(=O)(=O)CC2)C1
",-2.1261,0.678944635422,4.855327957205813
"COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4[nH]ccc4c3)c3ccccc3C(=O)N2C)cc1
",4.7257,0.474628740073,3.0551863225094484
"C[NH+]1CCN(c2ncc(CN[C@H]3CC[C@@H]([NH+](C)C)C3)cn2)CC1
",-2.0335,0.62187047964,5.130081090697561
"CC(C)c1n[nH]c(=S)n1CCNC(=O)c1cc(-c2ccccc2)no1
",3.14909,0.65261762247,2.498316241593759
"CCCN1CCN(C(=O)C2CCN(c3nnc(N4CCCCC4=O)s3)CC2)CC1
",1.8256,0.7285609069310001,2.5052341522904555
"CCS(=O)(=O)NCCS[C@@H](C)c1ccc(F)cc1
",2.5592,0.7837558650049999,2.826806408999186
"CCC[NH2+][C@H]([C@@H]1CCOC2(CCCC2)C1)[C@@H]1CSCCS1
",2.9164,0.8319763810140001,5.515501468425976
"COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(O)c1
",3.10272,0.765988304824,2.029692339817029
"Cc1cc(C(=O)N2CCN(C(=O)[C@H]3Cc4ccccc4S3)CC2)c(C)o1
",2.89784,0.808989502271,2.8928747641252226
"CCc1nn(C)cc1NC(=O)CCSc1nnnn1C
",0.6269,0.80042342973,2.7134149712156135
"CC(=O)N1CCN(c2ccc(NC(=O)CS(=O)(=O)c3ccccc3)cc2)CC1
",1.7675,0.8312183177760001,1.9850059867269287
"C[NH2+][C@](C)(CO)CC[NH+]1CCC(C)(C)C1
",-1.3645,0.5515743001919999,6.184084471492679
"CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCCC2)c2ccccc21
",3.12298,0.617985302316,2.401079188506003
"Cc1c(Cl)ccc2c(=O)c(C(=O)Nc3nncs3)c[nH]c12
",2.59372,0.757368302334,2.5428678707581143
"COc1ccc(Br)c(C[NH+]2CCCN(C(N)=O)CC2)c1
",0.627,0.861320068789,4.0103886465305765
"CS(=O)(=O)NCCC(=O)NCc1ccnc(-n2cccn2)c1
",-0.1772,0.759056841616,2.3367263348542515
"CCN(CCC#N)C(=O)[C@H]1CC[C@@H](C[NH3+])O1
",-0.46192,0.714912201822,4.230631401463669
"Cc1cc(OCCN2CCCN(S(C)(=O)=O)CC2)ccc1C(C)C
",2.4645200000000003,0.7868962412989999,2.124288748045963
"CC(C)c1nsc(N2CCN(C)C[C@@H]2c2ccccc2)n1
",3.1546,0.859551289829,2.9708259221207594
"CCO[C@H]1C[C@@H](NC(=O)NC[C@](C)(O)c2cnn(C)c2)C12CCC2
",1.2745,0.738394069802,4.4864056531117305
"COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccccc3O)c(=O)n12
",1.5646,0.6391857223080001,4.383926617763408
"CN(CCS(C)(=O)=O)c1ccc(F)cc1C(N)=[NH2+]
",-1.2291,0.548203227006,3.0755234456318488
"Cc1nc(CN2CCc3cc(F)ccc3[C@@H]2C)sc1C
",4.01834,0.800590883694,2.9233691410360714
"COC[C@@H](C)Nc1ncnc(Nc2ccc(C)c(Cl)c2)c1N
",3.21102,0.74573041817,2.7588289501742107
"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)c1
",2.40878,0.788721232291,2.82164940029986
"c1ccc([C@H]2OC[C@@H]3N[C@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1
",2.5552,0.909380300954,3.997415906965614
"S=C1[NH+]=N[C@H](c2ccccc2)N1/N=C/C(Cl)=C/c1ccccc1
",3.0842,0.677229673155,3.857411156177923
"CSc1ccc(NC(=O)C(=O)N[C@@H](c2ccc(C(C)C)cc2)C(C)C)cn1
",4.3789,0.547565265608,2.8127340223623705
"CC[C@H]1CCC[C@](C[NH3+])([C@](C)(O)C2CC2)C1
",1.9759,0.760377319444,4.611941737043936
"O=C(CNC(=O)c1nc(-c2cccs2)nc2c1OCO2)NCc1ccco1
",1.5730000000000002,0.666553416931,2.7444694866676222
"COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc(I)c1O
",4.20448,0.395661070797,2.2979761606333757
"CN(C)C[C@](C)(O)C[NH2+]C1CCN(Cc2ccccc2Cl)CC1
",1.1804,0.7928045176430001,3.698782507354732
"C[C@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
",3.2022,0.5785831614379999,2.8604568288680845
"O=C(Nc1ccc2c(c1)COC2)c1cccnc1S(=O)(=O)C(F)(F)F
",2.6576,0.8920577820000001,2.556252573969285
"CSc1ccc(C(=O)NCc2cccnc2)cc1[N+](=O)[O-]
",2.6417,0.519385123605,2.0440425774073976
"Cc1c(C)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2oc1=O
",3.70554,0.701231037108,2.1079121817713524
"CSc1nnc(SC[C@@H]2CCOCO2)s1
",2.1151,0.779179926172,3.409046329583415
"COCCOc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cn1
",3.5373,0.7929553192829999,2.760392797986301
"CC[NH2+][C@@H](C)c1cc(F)ccc1OC[C@H](O)CC
",1.6197,0.7851922898729999,3.8705993297010868
"CN([C@H]1CCSC1)[C@@H](C[NH3+])c1cc(Br)ccc1F
",2.3085,0.917517749911,4.036995624834525
"Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1
",4.3536199999999985,0.570337928552,2.8260924882729332
"Cc1cc2c(c(=O)o1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
",3.4732,0.832900465283,3.064974712025061
"O=C(CN1C(=O)CCc2ccccc21)N1CCc2ccc(Cl)cc2C1
",3.2041,0.818071735035,2.1612146977151045
"COc1ccc([C@@H](C)NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1OC
",3.70076,0.67051959569,2.607962223209814
"C[C@@H](c1ccccc1F)N(C(=O)c1cc(F)ccc1O)C1CC1
",4.0362,0.891055986177,2.6466538329041818
"O=C([O-])CSC(=S)N1CCCC1
",-0.1498,0.603890611991,3.1097737292400063
"COc1cccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1
",3.8282,0.6992506180410001,2.2738030873440955
"CC(C)CC(=O)C1=C([O-])C(=O)N(CC[NH3+])[C@H]1c1ccc(F)cc1
",0.1805,0.831392931251,3.726016789302621
"CCCN1C(SCC2=NC(=O)C3=C(c4ccc(Cl)cc4)CSC3=N2)=NN[C@@H]1O
",2.7729,0.73446051657,4.230261000197404
"Cc1ccc(O[C@H](C)C(=O)O[C@H](C)[C@@H]2CCOC2)c(Br)c1
",3.49302,0.740197495077,3.3907784094857414
"C[NH+]1CCC[C@H](CNC(=O)NCC(C)(C)c2ccncc2)[C@H]1c1cccs1
",2.3859,0.7131554135729999,4.404422213566847
"CCn1c(C2CCN(C(=O)[C@H](Cc3c[nH]cn3)n3cccc3)CC2)n[nH]c1=O
",1.3059,0.6769702584180001,3.5686046326760383
"CC(C)COc1ccccc1C(=O)Nc1ccc(Cl)nc1
",4.0221,0.818356558184,1.8780013779289089
"Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F
",4.80022,0.755404458048,2.3157768389320967
"Cc1c(C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)cnn1-c1ccncc1
",1.8817,0.8447615198810001,3.0123462590131567
"CC(C)[C@H](CC(=O)N1CC[C@H](C(N)=O)c2ccccc21)c1ccccc1
",3.8221,0.863211079259,3.0899010687066917
"CN(C)c1cccc(C(=O)NCc2cccc(C(F)(F)F)c2)c1
",3.7014,0.904836537253,1.8545463663804276
"COc1ccc(CN2CC[NH+](Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)cc1F
",2.8391,0.439797112661,3.2972171991734083
"CS(=O)(=O)Nc1ccccc1NC(=O)CCC1CCCC1
",2.967,0.839729467625,1.9412712605886249
"O=[S@@]1CCN[C@@H](c2ccoc2)C1
",0.6726,0.711475487569,4.311267254755942
"CC[C@@H](NC(=O)NCCn1cccc1)c1cccc(S(N)(=O)=O)c1
",1.586,0.711953052223,2.8411280677911237
"C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(CCC)cc2)C1=O
",1.7986,0.33511705047,2.2258079048419663
"CCC(C)(C)NC(=O)c1ccc(C#N)c(C)n1
",2.1801,0.8693440369679999,2.447035812609787
"O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(F)cc1
",3.6229,0.560170521315,3.95103242942594
"N#CCc1c(F)cc(C(F)(F)F)cc1C(F)(F)F
",3.92938,0.685942500733,2.6520341550889057
"CC[NH+]1CCC(CCNC(=O)C(C)(C)NC(=O)Nc2ccccc2)CC1
",1.4078,0.598953752281,3.3347285410969585
"CC(C)c1ccc(NC(=O)[C@H](C)N2C(=O)CCC2=O)cc1
",2.286,0.865954343058,2.4539296873029457
"C[NH2+][C@@H](c1ccn(Cc2cc(C)no2)c1)C(C)C
",1.72312,0.8823480275740001,4.1534040353728106
"CCCCOc1ccc(C(=O)N2CCC(C(=O)N(C)C)CC2)cc1OC
",2.8145,0.6954488328749999,1.9952314125405837
"COCCn1c(C)cc([O-])c([C@@H](c2ccccn2)N2CC[NH+](C)CC2)c1=O
",-0.80858,0.751413191837,4.312322757453736
"COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(Cl)cccc23)c1
",3.6276,0.7374155802069999,3.9543442100667674
"CCc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1[N+](=O)[O-]
",2.0429,0.404180107974,2.3857080766655905
"Cc1nc(C)c(CNC(=O)N2CC[NH+](C3CCCC3)CC2)s1
",1.11264,0.8869022136210001,3.8089101703735695
"Cc1cc(C(=O)CCC(=O)OCc2cccc(C#N)c2)c(C)s1
",3.94292,0.574885822776,2.2640133306661423
"CCOC(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)CCCC3)cc1
",4.5426,0.6508956226210001,2.0204280574831746
"Cc1cc(S(=O)(=O)N[C@H]2CCC(=O)N(C)C2)sc1C
",1.26404,0.924645186164,3.1021556343533785
"Cc1noc(CCC(=O)Nc2ccc(OCC(F)(F)F)c(C)c2)n1
",3.19884,0.8584806848919999,2.257176160633376
"Cc1ccsc1CNC(=O)[C@@]1(C)COC[C@H]1[NH3+]
",0.31972,0.835406036578,4.161550675936849
"CCN1C(=O)C[C@@H](Nc2ccc(Cl)c(Br)c2)C1=O
",2.6618,0.863128292541,2.79935994118129
"Cc1ccc(-n2nnc(C(=O)Nc3cccc(F)c3C)c2C2CC2)cc1
",4.15294,0.739063632472,2.2190206380411097
"Cc1occc1C(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
",2.91352,0.528582390129,2.3064340713605525
"NNC(=O)Cc1cccc(-c2nc3cc(Cl)ccc3o2)c1
",2.6806,0.440764697829,2.0965728512014006
"CC1(C)C(=O)N(Cc2ccc(F)cc2C#CCO)S1(=O)=O
",0.6201,0.8276744757019999,3.1677386753772243
"CCCN(C)C(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OC)cc2)c1
",3.1171,0.790397872873,1.99962190549833
"Cc1sc2ncnc(SCCC(=O)N[C@H]3C[C@@H]3C)c2c1C
",3.31494,0.665844773592,3.245306737046662
"COc1cc(/C=N/Nc2ccccc2)cc(OC)c1O
",2.8554,0.64389520977,1.9286680221120849
"Cc1nc(C(C)(C)[NH2+]CC(=O)N2CCN(c3ncccn3)CC2)sc1C
",0.69724,0.84673065491,3.2651942945216152
"CCCc1c(C[NH3+])cnn1-c1ccc(F)cc1F
",1.8449,0.892255944876,2.935900656761145
"O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@@H](n2cncn2)C1
",-1.3923,0.753280332232,5.009054810354887
"Cc1cccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)c1
",3.79832,0.527113676342,2.2883066268038963
"COc1ccc(CCC(=O)NNC(=O)NC(C)C)cc1Br
",2.1291,0.708481363454,2.085196656869416
"Cc1nnc(N2CCC[C@@H]2c2ccc(F)cc2)s1
",3.32712,0.8168892835279999,2.7091072543077233
"CCc1nc(CO[C@H]2CCC[C@@H]([NH3+])C2)no1
",0.7017,0.833965630196,4.081247135729403
"COc1ccc(C[NH+]2CCC(CNC(=O)c3n[nH]c(C)c3[N+](=O)[O-])CC2)cc1
",0.85982,0.488249313531,3.50960773940463
"COc1cc(OC)c(NC(=O)N[C@@H](C)Cc2ccc(C)s2)cc1F
",3.96552,0.7985284861509999,2.6949260846995866
"CC(C)[C@@H](NCC#N)c1ccc(C(C)(C)C)cc1
",3.79438,0.793104879861,2.761665612295888
"COc1cccc(C(=O)Nc2cccc(OCC(F)(F)F)c2)c1O
",3.5942,0.8502419650480001,1.989116720073936
"Cc1ccc2cccc(Oc3ncnc(Cl)c3N)c2n1
",3.36112,0.717407334374,2.369167617253785
"Cc1ccccc1C(=O)NCCC(=O)N1CCCCC[C@H]1c1ccco1
",3.85182,0.858823651295,2.543384868075327
"O=C(Oc1ccc(Cl)cc1Cl)c1cccc(-n2cnnn2)c1
",3.1883,0.53507571586,2.1062662143296134
"COC[C@@H]1CN(Cc2nc(Cc3ccccc3C)no2)CCO1
",1.81602,0.8153246422399999,2.8324919828139734
"CSc1ccc2cc(C[NH2+]Cc3cccnc3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1
",3.222,0.422432027929,3.7072243700843295
"Cc1ccc(C)c([C@@H]([NH3+])c2ccncc2)c1
",2.0297400000000003,0.818289508084,3.1596023154984607
"O=[N+]([O-])c1ccccc1CNc1ccccc1F
",3.346,0.652156149772,1.7546172359466663
"C[C@H]1CCN(c2nccnc2C#N)C[C@@H]1O
",0.55538,0.7594718905310001,3.426273289575557
"CC(C)C(=O)Nc1ccc(NC(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C)cc1
",3.1921,0.7282538953309999,2.784986576481048
"O=C(NC1CCCCC1)N1CCN(C(=O)c2cc3cnsc3s2)CC1
",3.1579,0.8607698341329999,2.7633134068826486
"CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CCl)n1
",2.4238,0.6806823062299999,2.8680796365692043
"Cc1cccc(-n2c(Sc3ncccc3C#N)nnc2-c2ccccc2)c1
",4.6606,0.500041888297,2.270005611302482
"O=C([O-])c1[nH]ncc1CN1CCC[C@@H](c2nc3ccccc3o2)C1
",1.294,0.78490734411,3.2628024683159698
"Cc1ccc(OCC(=O)Nc2nn(C)c3c2[C@@H](C)CC(=O)N3)cc1
",2.19172,0.903472887295,3.046654589031076
"C=CCOCC(F)(F)C(F)(F)C(F)(F)F
",3.0219,0.403038051558,2.9244682539390516
"CC(C)c1nsc(NCc2ccc(N3C[C@H](C)O[C@H](C)C3)[nH+]c2)n1
",2.7013,0.895895711505,4.3527466227421305
"COc1ccccc1CN(Cc1cccnc1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1
",2.6299,0.739550921463,2.7178248463512524
"COc1cccc(F)c1[C@H](C)NC(=O)N(CCO)Cc1ccccc1
",3.0994,0.799590843046,2.561171449953143
"CC1=C(C(=O)OCc2ccccc2)C(=S)NNC1
",1.4815,0.644405703748,2.807595516489652
"CN(CC[C@H]1CCC[C@]1([NH3+])CO)c1cccc(F)c1
",1.4251,0.8563197991529999,3.9892885327880254
"C[C@@H]1C[C@@H](Sc2nc(-c3ccccc3)c[nH]2)C(=O)O1
",2.8728,0.867648468463,3.554204806702792
"COc1cccc(OCCN2CCN(Cc3cnc4cnccn34)CC2)c1
",1.9345,0.639793907891,2.391540577222637
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncn[nH]1
",0.86482,0.70525868007,2.3308945622287336
"[NH3+]Cc1ccc(N(C(=O)N[C@H]2CCOC2)C2CC2)cc1
",0.8958,0.870480279021,3.444525748901889
"COc1ccc2cc(C(=O)Nc3cnn(-c4ccccc4)c3)[nH]c2c1
",3.6145,0.584177800861,2.120112142393712
"NC(=O)[C@H]1COCCN1C(=O)[C@@H]1Cc2cccc(F)c2O1
",-0.1581,0.8479049983310001,3.3267515376580894
"CCN(Cc1cccc(C)c1)C(=O)[C@@H]1CCCN1C(=O)c1ccccn1
",3.04332,0.8224931516419999,2.5861263233767837
"NC(=O)CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2
",2.2206,0.633083910308,2.5672625631420924
"CCOc1cccc2sc(-n3nc(C)cc3NC(=O)/C=C/c3ccccc3)nc12
",4.8410199999999985,0.446581049402,2.3824863500926536
"CNC(=O)C[NH+]1CCC(CN(C)C(=O)NC2CCC(C)(C)CC2)CC1
",0.6375,0.6913921480290001,3.781570968618114
"CC1(C)CN(C(=O)c2cc3ccccc3s2)CCO1
",3.1523,0.788821636218,2.321300225575799
"CSC[C@H](C)N(C)C(=O)NCc1ncc(C)s1
",2.34442,0.896379195392,3.4067144688134263
"CC(C)NC(=O)NC(=O)CSc1nc2ccccc2s1
",2.6226,0.8491119175390001,2.0794762349518763
"O=C(Nc1ccc(-n2cncn2)cc1)C12CC3CC(CC(C3)C1)C2
",3.4222,0.922385374086,3.4738151068518093
"COc1ccc(CN2CCOC[C@H]2CC(C)C)s1
",3.0036,0.8114126143960001,3.2462289041510934
"C=CCn1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
",1.1372,0.7733654412309999,2.4522734268199877
"O=[N+]([O-])c1cc(CO)ccc1Sc1cccc(F)c1
",3.3774,0.674765158678,2.1606367519425143
"CCC(=O)Nc1nc2ccc(CCC(=O)Nc3ccc(C)cc3)cc2s1
",4.52452,0.643090448001,1.9617336474678184
"[NH3+]C1(c2ccc(Cl)c(Cl)c2)CC1
",2.2244,0.726155617043,3.1260247344847603
"COc1ccc(-n2cnnc2SCC(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)cc1
",4.4366,0.492653905537,2.9345406206756017
"C/C(=C/C(=O)N(C)Cc1cccc(C(N)=O)c1)c1ccc(F)cc1
",2.9865,0.849996595905,2.141455880913096
"CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
",1.4234,0.7445352211730001,2.233648660219968
"COc1ccc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cc1O
",3.58974,0.61126942824,2.3340382806724516
"Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)Nc3cc(F)ccc3F)cc21
",2.6358,0.6844633971070001,2.4432163404304994
"CCc1noc(-c2ccc(C)c(NC(=O)C(=O)NCC[S@@](C)=O)c2)n1
",1.04062,0.750585329289,3.0405884208083758
"CC[NH+]1CCN(C(=O)Cc2ccc(NC(=O)N[C@@H]3C[C@@H]3C)cc2)CC1
",0.506,0.742460666652,3.920171215239032
"CC(=O)c1csc(NC(=O)Cc2cccc(OCC#N)c2)n1
",2.42928,0.8264036652879999,2.2501007765415952
"C[NH2+]C[C@H](CCCS(C)(=O)=O)c1cccc(F)c1
",0.9273,0.8158228646789999,3.600371244164021
"N=C1S/C(=C\c2cc(Cl)ccc2O)C(=O)N1c1ccccc1
",4.10127,0.78406473007,2.3044848956482955
"COc1cc(OC)cc(C(=O)NCCn2c(-c3ccc(C)cc3)nc3ccccc32)c1
",4.45892,0.463110098138,2.0727946284079284
"CCC(CC)NC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1
",-0.1768,0.702824865072,4.425537406109928
"Cc1cc(N2CCN(C(=O)CCS(C)(=O)=O)CC2)nc(C(C)C)n1
",0.99172,0.7952293603659999,2.394191857244456
"CCc1nc(C(=O)N2C[C@H](C)[C@@H](C)C2)n[nH]1
",1.0951,0.825302334823,3.609634548316816
"C[C@]1(CO)CCC[C@H]1NC(=O)NCCNC(=O)c1ccco1
",0.8597,0.594200962997,3.3756237545405323
"CN1[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
",2.9246,0.598642890418,2.596935979864112
"Cc1ccc(F)c([C@@H](C)[NH3+])c1
",1.43702,0.640008173751,3.249521444351867
"C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)C1=O
",2.777,0.541989709182,4.161093051124717
"Cc1cc(C)c(C(=O)NC[C@H](C)CC2(C)OCCO2)c(=O)[nH]1
",1.51074,0.872100009529,3.366526428106116
"CCC(CC)[C@@H](NC(=O)N1CCSCC1)c1cccs1
",3.9838,0.860424586226,3.1044763561893385
"C[C@H]1CN(C(=O)c2cccc(OCC(F)F)n2)CCO1
",1.5864,0.850641849059,2.994882053123982
"Cc1ccc(Cc2nnc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)o2)cc1C
",3.52064,0.589470420156,2.9786485577385395
"COC(=O)c1ccccc1NC(=O)CSc1ncnc2nc[nH]c12
",1.8703,0.415886185648,2.2995578876020577
"[NH3+]C[C@@H]1CCCC[C@H]1CC(=O)[O-]
",-0.8253,0.6303829941260001,4.6333332287819164
"Cc1nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)o1
",3.5625400000000003,0.894771903582,2.108056821032463
"CCN(C(=O)c1cnc2ccc(C)cn12)[C@@H]1CCN(c2ccccc2)C1=O
",2.91032,0.7109474833380001,3.0704278339561815
"C[C@@]1(C(=O)NC[C@@H]2CCCO2)Cn2c(cc3ccccc32)C(=O)N1CCc1ccc(Cl)cc1
",4.0471,0.575339280896,3.2985370337144135
"C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccncc1
",3.4646,0.8753824646789999,2.6802530978696795
"Cc1ccc([C@H](CO)Cc2csc3ccccc23)cc1
",4.52832,0.712545693215,2.553592341111857
"O=C(COc1ccccc1F)/N=C1/N=N[C@H](c2ccco2)S1
",3.5779,0.841621324587,3.5917795531061154
"CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O
",3.0334,0.562170416397,2.9192399612442905
"C[C@H](N[C@@H](C)c1nc2ccc(Cl)cc2n1C)c1ccc(C#N)cc1
",4.51018,0.727795648943,3.0167285941070263
"CCc1nn(C)cc1NC(=O)N[C@H]1CCC(C)(C)C[C@@H]1C
",3.3188,0.8815336950560001,3.5592876249427947
"CCN(C(=O)Nc1ccccc1N(C)C)[C@H](C)c1cccc(OC)c1
",4.3762,0.8121806668780001,2.5869201933836266
"Nc1ccc(S[C@@H]2CCOC3(CCOCC3)C2)c(Cl)c1
",3.7425,0.820342362559,3.9101439531452735
"Cc1noc(C)c1NC(=O)c1cc(NC(=O)Cc2ccccc2)n(C)n1
",2.45844,0.733064340981,2.286690395680731
"COCCN(C)c1cc[nH+]c(CN2CCN(C(C)=O)CC2)c1
",0.2474,0.774025128647,3.302140478774846
"CCOC(=O)c1c(NC(=O)c2cc(C)nn2C(C)C)sc2c1CCN(C(C)=O)C2
",3.16752,0.742363792432,2.6248982223975648
"FC(F)(F)c1ccc(C[NH+](C2CC2)C2CC[NH+](Cc3ccccc3)CC2)cn1
",1.8952,0.776232481174,4.634014846351252
"CN(CCN1CCOCC1)C(=O)c1c(F)cc(Br)cc1F
",2.1315,0.8249745986750001,2.351832745100604
"Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1
",4.4082,0.465428205827,2.049940034643397
"C[C@H](c1ccccc1Cl)N(C)C(=O)CNC(=O)c1ccc(Br)o1
",3.6449,0.812689642857,2.6930714153217625
"CCN(CC)C(=O)C[C@@H](C[NH3+])N(C)C(C)C
",0.1956,0.6959285034,3.785392259213282
"Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(Cl)s1
",3.05062,0.8355395384209999,2.544895041752256
"O=C1CSc2ccc(C(=O)NCc3cccc(OCC4CCCCC4)c3)nc2N1
",4.0149,0.723842828081,2.5139067314759758
"Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc2cc[nH]c12
",4.38362,0.563718577779,2.3640506061878206
"COc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nnc1-c1cccs1
",4.7352,0.416694396962,2.0634685414307263
"CCS(=O)(=O)N1CCC([NH2+]Cc2c(C)nn(-c3ccccc3)c2C)CC1
",1.36664,0.835258662895,3.17203054320444
"CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC[C@@H](C)CC1
",2.3053,0.901945000138,2.7636840523072834
"C[C@H](OC(=O)c1ccccn1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
",3.3328,0.816148524061,2.7210495559647794
"Cc1n[nH]c(C)c1CCOC(=O)/C=C/c1ccnc(Cl)c1
",2.87404,0.5197359510149999,2.6722120689328217
"COC(=O)[C@H]1CS(=O)(=O)C[C@H](c2ccc(C)c(F)c2)N1
",0.73482,0.829486079179,3.399986250644303
"CCOc1ccc(NC(=O)NCCOc2ccccc2)cc1Cl
",3.9392,0.7283944581640001,1.7110817310157902
"CCS(=O)(=O)[N-]c1ccc(NCC2CC[NH2+]CC2)cc1
",1.4268,0.842148738221,4.4150753095614785
"C1CC[NH2+][C@@](C2CC2)([C@@H]2CCOC3(CCC3)C2)CC1
",2.6219,0.812419028333,5.0739196258738986
"Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2cccs2)c1
",2.81352,0.902635302344,2.219519690486621
"Cc1cccc(OC2CN(C(=O)C3(N4CCOCC4)CCCCC3)C2)c1
",2.61972,0.8272177955410001,2.6402368740790454
"O=C([C@@H]1CCCO1)N1CCN(Cc2nc(COc3ccc(F)cc3)no2)CC1
",1.6109,0.7476993352689999,2.7580856624863355
"Fc1ccc(SCc2nc(-c3cnccn3)no2)cc1F
",3.0971,0.681487349755,2.422646899120694
"N#C/C(=C\c1ccc(OC(F)F)cc1)C1[NH+]=c2ccccc2=[NH+]1
",-1.3647200000000002,0.723984803716,3.9557194932535538
"COCc1ccc(CNC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
",3.2699,0.6467996183879999,3.5381010549398857
"COc1cc(C[NH+](C)Cc2ccc(O)c([N+](=O)[O-])c2)ccc1SC
",2.2458,0.4564704105100001,3.745324686098188
"CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1
",3.1942,0.8910388485430001,1.5733155891414263
"N#Cc1ccncc1N1CCC([C@@H](O)C(F)(F)F)CC1
",2.09288,0.907327156447,3.2432057194576496
"C[C@@H]1CC[C@@H](CO)C[NH+]1Cc1cnc(C(C)(C)C)s1
",1.6163,0.8920528376629999,4.899396505481578
"CCC(CC)NC(=O)C(=O)NNC(=O)c1sc2ccc(F)cc2c1C
",2.41462,0.574401870984,2.4917544035974557
"Cc1ccc(C(=O)Nc2c(F)cccc2F)c(F)c1
",3.66462,0.8579351827399999,1.7583720204475934
"COCCn1c(N)c(C(=O)C[NH+]2[C@@H](C)CCC[C@H]2C)c(=O)[nH]c1=O
",-1.2063,0.594185562245,4.506648413284358
"CCn1nccc1[C@@H](C)[NH2+]Cc1cc(-c2cccs2)n[nH]1
",2.1792,0.735171660882,3.979549970040052
"Cc1c(C(=O)Nc2ccc(Oc3cccnc3)nc2)oc2ccccc12
",4.5758199999999984,0.560000642139,2.181845886224794
"CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3F)cc2Cl)c1
",4.8771,0.496729064222,2.8902688027691568
"C[C@H]1CN(c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)CCO1
",3.5742,0.738440954145,2.5155542203020467
"COc1cccc([C@@H](C)CC(=O)NC[C@@]2(O)CCCc3ccccc32)c1
",3.5291,0.8157623309190001,3.0769323078488897
"CCCCC[n+]1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1
",1.7801,0.629973189833,2.6211748025596333
"CC(C)Oc1cc(Br)ccc1C(=O)Nc1ccc(-n2cncn2)c(F)c1
",4.2084,0.646342132144,2.2721936622771484
"O=C(NO[C@@H]1CCCN(Cc2ccccc2)C1=O)C1CCCC1
",2.4156,0.8488731123379999,2.8162258519299317
"COc1ccc(NC(=O)Cn2nc(C)c(N)c2C)cn1
",1.12444,0.8828526730390001,2.2034288023844457
"CCc1noc(-c2cccc(NC(=O)COc3ccccc3F)c2)n1
",3.4556,0.727015404477,2.022145466945874
"NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
",2.2397,0.909385554173,1.6060553758110192
"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C(=O)NC[C@H](C)C#N
",2.0815,0.795589836912,2.72760824273659
"C[C@@H]1CCC[C@@H](C)N1C(=O)CNc1ccc(F)c(F)c1F
",3.3053,0.853490796528,3.061897341541984
"CC/C(=C\c1cc(Cl)c(OC)c(OC)c1)C[NH3+]
",2.3925,0.879740599325,2.9450090567569434
"Cc1nc2ccccc2n1CCNC(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
",3.16742,0.6638860820229999,2.7107200386589447
"CCCN1CC[NH+]([C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)CC1
",2.59374,0.822354564027,3.5127351266634737
"Cn1c(SCC[NH+]2CCCCC2)nc2sccc2c1=O
",1.1559,0.688830982199,3.846860357725655
"CC[C@@H](c1cccnc1)N(C)Cc1cc(=O)c2cccc(Cl)c2[nH]1
",4.1596,0.728328721925,3.0561112142758926
"Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2N)cc1
",2.9948200000000003,0.279605681071,2.614888722090896
"COc1ccc2cc([C@H](C)C(=O)NCC(=O)NC(C)(C)C)ccc2c1
",2.9828,0.868918505475,2.551373085376543
"Cc1sc2nc(S[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])n(C)c(=O)c2c1C
",3.63934,0.285673473386,2.7887632471609702
"CC[C@H]([NH2+][C@@H]1CCc2[nH]c3ccccc3c2C1)C(=O)N1CCOCC1
",1.226,0.888293077282,3.9683015298559217
"CCc1nc(CS(=O)(=O)c2ncc[n-]2)no1
",-0.0419,0.76155426316,3.979299244579101
"CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1
",2.57828,0.579291949597,3.479480298672025
"Cc1ncccc1NC(=O)N[C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C
",3.20492,0.7671719775139999,3.117771635688148
"Cc1ccccc1-c1nnc(NC(=O)Cc2cccs2)s1
",3.75622,0.7740692674799999,2.104158122323721
"Cc1nc(C)c(C(=O)NC[C@H]2COc3ccccc3O2)s1
",2.32974,0.946402725855,2.6733274605822963
"[NH3+][C@H]1CCCc2sc([C@H]3CSCCO3)nc21
",1.5669,0.8380921724600001,4.752253846040368
"CC1(C)[C@]2(C(=O)Nc3ccccc3F)CC[C@@]1(C)C(=O)[C@@H]2Br
",3.9231,0.777717150922,4.2312650564078504
"COc1ccccc1[C@H](NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C
",3.88664,0.8338025735089999,2.9526610944263183
"Cc1cc(C(=O)Nc2ncccc2OCc2ccncc2)ccc1[N+](=O)[O-]
",3.52452,0.517282936677,2.1629255622376213
"CC(=O)N1CCC[C@H]1[C@@H]1CCC[NH+]1CC(=O)N(C)c1nccs1
",0.1641,0.873596815223,4.779736920729711
"O=C(c1c[nH]c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
",4.3065,0.708606461641,2.7046661481419942
"CCCNC(=O)CSCc1nc(C2CC2)no1
",1.7064,0.8092723981380001,2.3879165818405568
"C[C@@]1(C(=O)NCc2ccccc2Cl)Cn2cnc(C(=O)NCc3ccccn3)c2C(=O)N1C1CC1
",2.5548,0.525478955366,3.25618356727512
"Cc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(C(=O)N4CCCCC4)cc32)cc1
",3.64302,0.699352830487,2.7774037292913203
"C=CCOC(=O)c1s/c(=N\C(=O)[C@H]2Sc3cc(C)ccc3[C@H]2Cl)[nH]c1C
",3.91754,0.456786944342,4.271318534460116
"Cc1ccc(S(=O)(=O)c2nnn(-c3ccc(C(C)C)cc3)c2N)cc1
",3.11412,0.765410912414,2.2718766542368414
"CC(C)[NH+](CCNC(=O)N1CCN(c2ncccc2F)CC1)C(C)C
",0.754,0.807966166077,3.2168244803237998
"CN(CC(=O)N1CCC2(CC1)OCCO2)c1ccc2ccccc2c1
",2.6415,0.858445973487,2.8506008824384668
"NC(=O)c1ccc(N[C@@H](C(=O)N2CCCC2)c2ccccc2)cc1Cl
",3.2145,0.849092421145,2.482005661375526
"CCCCNC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",1.714,0.624744041371,3.838688193941565
"O=C(Cc1ccn(-c2ccc(F)cc2)n1)N[C@@H](CO)c1ccco1
",1.9967,0.7284599517489999,2.8647612929695785
"O=C(Nc1ccc(Cl)cc1OCC(F)(F)F)c1cc(F)ccc1[N+](=O)[O-]
",4.5807,0.438271489563,2.203817181771353
"Cc1ccc([S@](=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4)cc3)oc2C)cc1
",5.19624,0.409416591824,2.6964731745193085
"C/[NH+]=C(/NC[C@H]1C[NH+](C)CCN1C)N[C@@H](C)c1cccc(-n2cccn2)c1
",-1.9924,0.385574926689,4.931779056723691
"COCC[C@H](C)NC(=O)N(C)[C@H]1CCC[NH+](Cc2ccccc2)C1
",1.3003,0.7984694634280001,4.281372429991632
"CCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccoc2C)CCC3)cc1
",4.6108400000000005,0.525779186049,2.6190062056250145
"CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)CSc2nnc(-c3ccccc3C)o2)CC1
",3.15402,0.507256945963,3.253792009954465
"Cc1c(C(=O)O[C@H]2CC[C@H](S(C)(=O)=O)C2)cnn1-c1ccccc1F
",2.44232,0.776641658808,3.2659495621095527
"CC1(C)CCC[C@@H]1NC(=O)C(=O)Nc1ccc(Oc2ccncc2)cc1
",3.5073,0.8057945573090001,2.8322117703622283
"CN(CC(F)(F)F)C(=O)CN1C(=O)N[C@](C)(c2cccs2)C1=O
",1.5358,0.8463792601160001,3.121648392443003
"CCC1(CC)CC[NH+]([C@@H]2CC[C@@](C#N)(NC)C2)C1
",1.11568,0.7948992542190001,5.473169567830631
"CN1C(=O)C[C@@H](NCc2csc(C3CC3)n2)[C@H]1c1ccc(Cl)cc1
",3.7355,0.8566762330490001,3.390027618217242
"CC[C@H](Sc1nnc(-c2cccc(N)c2)n1C)C(=O)Nc1ccc(Br)cc1
",4.3362,0.416668866519,2.6943231623120365
"CCC[C@@H](NC(=O)COc1ccc2ccccc2c1)C(=O)N1CCc2sccc2C1
",4.1499,0.598309167386,2.7341134431800955
"Cc1cccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
",1.28852,0.637248689191,2.2709756042378384
"Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)[NH+](C)C)cc1
",1.874,0.791139485395,3.2730516039564486
"CNC(=O)Cc1csc(NC(=O)c2csc(Nc3ncccn3)n2)n1
",1.6740000000000002,0.603826375227,2.522135851561257
"CSc1ccc(NC(=O)CCc2c(C)nc(SC)[nH]c2=O)cc1
",3.09342,0.611380737467,2.4188003498969106
"[NH3+]CCSCc1ncno1
",-0.4553,0.628720132763,4.286302788426177
"COc1ccc(F)c(NC(=O)c2cccnc2NN)c1
",1.7672,0.588966309877,1.9574421690178097
"CC[C@H]1[C@H]2C[NH2+]C[C@@H]2CN1c1ccc(C#N)c([N+](=O)[O-])c1
",0.8744799999999999,0.6701766104029999,4.701451326808043
"C[C@@H]1C[C@H]1NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O
",2.986,0.856354571524,4.0327142575307295
"C[NH2+][C@]1(CO)CC[C@@H](Oc2cc(C)cc(C)c2)C1
",1.15904,0.852712852557,4.165582086372987
"O=C(N[C@@H](CO)c1ccccc1F)c1cccc(NC(=O)C2CC2)c1
",2.6376,0.752526681244,2.3975791422608363
"CCc1nn2c(=O)cc(COc3ccc(C)c(C)c3)nc2s1
",2.90924,0.7363556947840001,2.315579684730181
"O=C1CCCN1C[C@H]1CCCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12
",2.3819,0.859582297064,3.2640714377218965
"Cc1ccc(S(=O)(=O)NCC(C)(C)[NH3+])c(F)c1
",0.43292,0.842182229648,2.8157595888335627
"CCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccccc1OC
",4.7996,0.469353302539,2.3777254933806127
"Cc1csc(C[NH+](CC(=O)[O-])C(C)(C)C)n1
",-0.6151800000000001,0.7979792605600001,4.694231766047911
"COc1cccc(CNC(=O)N2CCC[C@](C)(C(=O)NCc3ccccc3)C2)c1
",3.3233,0.7740921223909999,2.5985553881773797
"CC(=O)N1CCC[NH+](CCCSCC#N)CC1
",-0.22962,0.71457026344,4.666515806606069
"CC[C@H](CC(=O)NCC[C@@H]1CCCO1)c1ccccc1
",3.2556,0.815721319342,2.7996550393268844
"COc1ccc([C@@H](NC(=O)Nc2cc(NC(C)=O)ccc2F)C(C)C)cc1
",4.3115,0.676564485371,2.438925290553639
"CCN(CC)C(=O)c1ccc(NC(=O)C[C@@H](O)c2ccccc2)cc1
",3.2308,0.800135155977,2.3208714499531435
"Cc1c(C(=O)NNC(=O)[C@@H](C)n2cccn2)oc2ccccc12
",1.95992,0.727524836792,2.8120930214079856
"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)c1cc2cccc(F)c2o1
",2.555,0.936590477988,3.2400233325029566
"Cc1ccc([C@H]2C[C@@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1
",4.85622,0.712467438369,3.3596210504038684
"CNC(=O)c1c(C)nc(N)nc1[C@H](C)Oc1ccccc1Cl
",2.52022,0.90170365613,2.863101043490732
"CC(C)OCC[NH+]1CCC(NC(=O)[C@@H](O)c2ccccc2)CC1
",0.3085,0.692876256409,3.8823368083902334
"O=C(NCc1ccon1)c1cc2ccccc2cc1O
",2.4634,0.764284798382,2.206573355073136
"O=C(c1ccoc1)N1CCN(Cc2nnc(-c3ccccc3F)o2)CC1
",2.4267,0.714595066062,2.30725013723694
"O=C(CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1
",-2.7311,0.40972225272,4.849939596393464
"CN[C@]1(C(=O)OC)CCC[C@H]1CCOC1CCC1
",1.8769,0.740831828442,3.632629778680679
"CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1
",3.27602,0.645499903138,2.9168951003136114
"CC(C)[C@H](NC(=O)N1CCOC[C@H]1C1CC1)c1ccc(F)cc1F
",3.4823,0.892978174322,3.342920275559901
"CCCC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2Cl)s1
",2.6229,0.5800715590709999,2.3138771478814206
"C[C@@H](Cn1cncn1)NC(=O)Nc1cc(F)cc(N2CCCC2)c1
",2.2276,0.882593100858,2.834514470227102
"Cc1cc(S(=O)(=O)N2CCN(CCOCCO)CC2)c(C)s1
",0.68014,0.747034543741,2.3594280230127342
"CC(C)(C)CNC/C(Cl)=C/Cl
",2.9411,0.7245205145270001,3.3310646220115148
"C=C1c2ccccc2C(=O)N1CC(=O)N1CC2(CCCC2)c2ccccc21
",3.9717,0.7866989421259999,2.9535710445916994
"Cc1nn(CC(C)C)c(C)c1CCC(=O)NNc1cccc(Cl)c1
",3.88524,0.7219805097959999,2.304316020773236
"Clc1ccc(CSCc2nc(-c3ccco3)no2)s1
",4.4779,0.664837412504,2.5938761413267155
"COc1ccc(Nc2cc(C)nc(-c3ccccn3)n2)c(OC)c1
",3.60782,0.754095362896,2.1216889912809886
"Cc1noc(C2CN(C(=O)COc3ccc4ccccc4c3)C2)n1
",2.53602,0.736580024278,2.1853090581706205
"CSc1ccc(NC(=O)c2ccc(C)nc2)cc1
",3.3642199999999995,0.8419650602140001,1.7751556974851272
"O=C(COc1ccc(Cc2ccccc2)cc1)NC1CCOCC1
",2.9514,0.879856806636,1.8421303121156944
"Cc1cccc(C)c1NC(=O)C1(N(C=O)CCC2=c3ccccc3=[NH+][C@@H]2C)CCCCC1
",1.7465400000000002,0.6600011337380001,4.09900378203888
"NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
",2.7394,0.757371641154,2.567524503671919
"Cc1ccc2c(c1)N(CC(=O)NC[C@H]1CCCO1)C(=O)[C@H](C)O2
",1.40412,0.920691345456,2.9769140546566804
"O=C(Nc1cccc(CC[NH+]2CCCC2)c1)c1csnn1
",1.0116,0.8787361130050001,3.6065170695636835
"O=C(OCCO)N1CCN(C[C@@H]2CCCO2)CC1
",-0.0881,0.786788180586,2.609537431822515
"CC[C@H](NC(=O)COc1c(C)cccc1C)C(=O)N1CCOCC1
",1.43584,0.8633367557100001,2.5603260012009965
"C[NH2+]C[C@H](C)CSCc1cc(C)cc(C)c1
",2.36594,0.805374656268,3.728456091722237
"C[C@@H]1CN(CC2CC[NH+](CC3=Cc4ccccc4OC3)CC2)C[C@@H](C)O1
",1.8665,0.896705222735,4.3934358421524236
"CC[C@@]1(O)CCN(C(=O)C[NH+](C)Cc2ccc(F)cc2)C[C@H]1O
",-0.4253,0.7146481083409999,4.378578881845519
"C[NH2+][C@H](c1ccccc1)[C@H]1CCOC2(CCC2)C1
",2.2702,0.871386350783,4.438816861434357
"Cc1cccc(NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1C
",1.37404,0.373227803547,2.708981818824441
"NC(=O)c1cnc(NC(=O)c2occc2COc2ccccc2)s1
",2.6663,0.712502200812,2.3402334728863394
"CC(C)[C@@H](CO)[NH2+][C@@H](C)C(=O)Nc1ccccc1
",0.5939,0.7057740981399999,3.697663693908308
"Cc1nn(C)c2sc(C(=O)NC[C@H](c3c(F)cccc3Cl)[NH+]3CCCC3)cc12
",2.88552,0.659888191992,4.063032718795264
"Nc1ccccc1-c1noc(SCC(=O)c2ccc(Br)cc2)n1
",4.0563,0.387374744699,2.2878873254213867
"Cc1ccc(NC(=O)NCC(C)(C)C(N)=O)cc1OCC(F)F
",2.27192,0.717604948405,2.4425937452310844
"CCOC(=O)[C@@H](NC(=O)/N=c1\[nH]nc2cccc(OC)n12)C(C)C
",0.8690000000000001,0.800078379862,3.6668631476366498
"C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1ccc(Cl)cn1
",4.457,0.522465891505,2.7095125492408965
"CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCC([NH+](C)C)CC2)C1
",-0.4263,0.7628661659010001,3.7197769098272575
"O=C(CCc1ccccc1)Nc1cccc(NC(=O)C2CCC2)c1
",3.9965,0.8146715433670001,1.625785981247544
"Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1C
",3.84604,0.459926725184,2.9499933830596863
"CCOc1ccc(NC(=O)c2c(C)nn(C)c2C)cc1Cl
",3.34134,0.92485813494,1.9526452398653669
"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2ccccc2O1
",1.4289,0.91821206611,3.0121565479831296
"O=C1C([C@@H]2C[C@H](c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3O)[NH+]=N2)=C([O-])c2ccccc21
",2.3983,0.474485607372,4.392725746974971
"CCC[NH2+]C[C@H](CC)Oc1ccccc1
",1.8174,0.684220329975,3.6335803757697867
"Cc1cc(C)c2oc(-c3cn[nH]c3N)nc2c1
",2.4169400000000003,0.6698409697,2.696550235686709
"CC(C)(C)C1CCC(OC[C@H](O)C[NH+]2CCCC2)CC1
",1.6475,0.8115294639849999,4.365465844332775
"CC[C@@]1(C)C[C@@](Nc2cc(C)cc(F)c2)(C(N)=O)CCO1
",2.74922,0.892367740601,3.634469811177613
"CCOC(=O)[C@H](O)C=C(C)C
",0.8766,0.497077388431,3.147308352271533
"O=C([O-])COCCNC(=O)Nc1cccc(F)c1
",-0.2863,0.707268460634,2.399331733684223
"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)Cc2csc(C(C)(C)C)n2)C1
",3.4209,0.7505959851790001,3.2158142382096635
"CC[C@H]1CN(C(=O)Nc2cc(F)ccc2OC)C[C@@H](C)O1
",2.8655,0.925771194489,2.9315910871792887
"Cc1ccc(-c2c([O-])[nH]c(-c3sccc3C)nc2=O)cc1
",2.85584,0.784641765436,2.8184955109145684
"COc1ccc(C[NH+]2CCS[C@H]3CCCC[C@@H]32)cc1OCCCC#N
",2.82068,0.753772433917,4.458727135654982
"C[C@H](C[C@@](C)([NH3+])CO)N1CC[NH+]2CCCC[C@@H]2C1
",-1.4891,0.6086477997349999,5.9245597396879415
"C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CSC(=O)N1
",2.5776,0.888808447269,3.1437227867985964
"N#C/C(=C\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1
",4.49458,0.5678690886469999,2.3097717971559693
"COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1O
",3.4413400000000003,0.56084135184,2.551521797155969
"COC(=O)c1ccc(NCc2cn3cccc(C)c3[nH+]2)cc1
",2.4605200000000003,0.7520138964740001,3.1266925879559864
"Cc1cccc(OCC(=O)NNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1
",2.89812,0.628805228795,2.2244458297696035
"CC(C)c1nsc(Oc2cccc(C(N)=O)c2)n1
",2.5527,0.917228441635,2.4249775798380675
"COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC
",3.3938,0.715201786717,4.351865978181603
"COCCN1CCN(C(=O)N[C@H]2CCCC[C@@H]2n2cccn2)CC1=O
",0.867,0.8685574142479999,3.39352874271156
"COc1nonc1NC(=O)C(C(F)(F)F)C(F)(F)F
",1.7575,0.865540793055,3.202910168014313
"COc1ccc(NC(=O)c2ccccc2-c2ccccc2C#N)cc1OC
",4.49478,0.697322531417,1.8590923954044545
"C[C@@H](Oc1ccc(F)cc1Cl)C(=O)N(C)Cc1nnc(C2CC2)n1C
",2.9109,0.781618362772,2.8957900537023367
"Cc1cc(-c2cnc(NCCNC(=O)[C@H]3C[C@H]3C)nc2-c2ccc(C)s2)on1
",3.66104,0.575366947918,3.4863300609346783
"CCOC(=O)CNC(=O)O[C@H]1CCN2Cc3ccccc3[NH+]=C12
",-0.3256,0.7698647383030001,3.83345543130578
"C[C@H]1C[NH2+]CC[C@@H]1NC(=O)CC(F)(F)F
",0.0268,0.703136579482,4.609700625338834
"O=C(NCCc1ccccn1)N[C@@H]1C[C@@H]1c1ccccc1
",2.4794,0.8836021454690001,2.7183737944608843
"O=C(Nc1ccc(F)cc1OCC(F)(F)F)N1C[C@H]2CCCC[C@@H]2C1
",4.4207,0.77623242219,3.0716808855687026
"O=C([O-])COc1ncc(C(F)(F)F)cc1Cl
",0.8825,0.815698275438,2.894341881941738
"CC(=O)[C@H](C)N1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
",0.1681,0.801072755476,3.824523772063397
"CC(C)Oc1ccccc1CNC(=O)N[C@@H]1CCCNC1=O
",1.5516,0.7791358702529999,2.6354160062698866
"CC[NH2+][C@@H](C)C[C@@H](C)[S@@](=O)Cc1cc(C)cc(C)c1
",2.30254,0.819168049186,4.469081329707126
"CC(C)n1[nH]c(=O)c2c(-c3coc4ccc(Cl)cc4c3=O)c3oc4c(O)c(O)ccc4c3nc21
",5.0429,0.284916697726,3.377150970965526
"O=C(Cn1ccc2c(Cl)cccc21)NCc1ccco1
",3.2041,0.78917409411,2.0958685805373283
"CNS(=O)(=O)c1ccc([C@H]2CC(=O)Nc3cc(O)c(C(=O)[O-])cc32)cc1
",0.1379,0.7135308552130001,3.2850701551825865
"Cc1cccc(C)c1C(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1
",2.27264,0.930745679286,3.591626679793725
"Cc1cccc(NCc2cccc(C(N)=O)c2)c1
",2.70602,0.858979094727,1.6282208558561688
"CCCC[C@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@H]2C
",3.4024,0.7615272814409999,4.991991170891627
"CC(=O)N1CCC[C@H]1COc1ccc(C(=O)NC2CC2)cc1
",1.9685,0.90933942898,2.4201373462202596
"CCc1cc(-c2nnc([S-])o2)n(C)n1
",0.9383,0.698957842807,3.586420230662553
"O=C1CCC(=O)N1CC(=O)N(CC(F)(F)F)C1CCOCC1
",0.7053,0.727409305355,2.661644126417526
"CCCCc1nnc(NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)s1
",3.4289,0.791194005286,3.0097148442314263
"CC[C@H](CSC)N(C)C(=O)Nc1ccccc1C(=O)N(C)C
",2.9937,0.8664587396789999,2.895258501117849
"Clc1ccc(CN2CCN(/N=C/c3ccccc3Cl)CC2)cc1
",4.1451,0.743737636506,2.0726892563263033
"CC(=O)/C(C#N)=C1/NC(c2ccc3c(c2)OCO3)=CS1
",2.37428,0.664973431933,2.9410672123954864
"CC[C@@H](C)NC(=O)c1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cc1
",3.4448,0.500754467186,2.3438991866035352
"Cc1nc(NCCS(N)(=O)=O)c2c(CC(C)C)csc2n1
",1.89862,0.848863638656,2.780710826909901
"COC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1
",3.9642,0.590439979684,2.3624530837102977
"C[C@H]([NH3+])c1ccc(N(CCO)C2CC2)cc1O
",0.6562,0.7167986004350001,3.5712338668067383
"C[C@@H]([NH2+][C@H]1CC=CCC1)c1ccccc1N(C)C
",2.4857,0.807167795784,4.201617706282489
"CCc1nnsc1C(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1
",0.9816,0.784321907836,3.411512396804998
"CN(CC[NH+](C)C)Cc1ccc([S@@](C)=O)cc1
",0.000300000000001,0.7961187592450001,3.9315649704856663
"O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1F
",3.9764,0.547764574687,2.163685822663496
"CCc1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)o1
",1.1795,0.8855348138060001,2.5944766507574286
"C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NNC(=O)C[NH+](C)C
",0.0526,0.684766202285,3.545263449593285
"CC(C)(C)c1ncc(/C=C/C(=O)N(CC(F)F)C2CC2)s1
",3.7099,0.754551856557,3.1056386753772234
"CCOC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CCCCC2
",4.4632,0.544597060164,2.182127895198203
"CN1CC[NH+](C)C[C@H]1C(=O)Cc1ccccc1Br
",0.3894,0.892379708225,4.269671932526832
"COc1ccc(NC(=O)N2C[C@@H]([NH3+])C[C@@H](C)C2)cc1
",1.1794,0.852289456764,3.2842476039055883
"C[C@H]([NH2+]C1CCC(O)CC1)c1cccc(Cl)c1
",2.2679,0.8549803672849999,3.7947273450676073
"O=C(Cc1ccccc1Cl)N1CCC(Cn2cc[nH+]c2)CC1
",2.4369,0.8529494048720001,3.1123733571867565
"O=C(CN(CCO)c1ccccc1)NC1(c2ccccc2)CCC1
",2.6809,0.8198070400920001,2.243497018036841
"CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)CCCC3)C1
",2.651,0.920162778086,3.011559261757272
"Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)Nc1ccc2c(c1)OCCO2
",1.1548,0.88763726813,4.124867388654658
"COC(=O)c1cccc(C(=O)Nc2ccc3c(C)n[nH]c3c2)n1
",2.3052200000000003,0.724646495393,2.310767465281525
"CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1
",4.0299,0.609581669292,2.5779275663867374
"Cc1nc(C)c(C(=O)NC[C@@H](O)COc2ccc(C(F)(F)F)cc2)s1
",2.94844,0.808062981396,2.663602270896908
"COCCOc1ccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)cc1F
",1.314,0.6203598151690001,2.8491227867985973
"CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O
",3.2507,0.7625776665189999,3.725488913071782
"CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cs2)cc1
",4.3687,0.483993710776,2.122160056238524
"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)C[C@H](C)O1
",0.6671,0.7573936515080001,3.446789928056143
"Cc1cc(C)cc(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1
",3.68094,0.849555925003,2.5733065458162687
"COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)NCC(F)(F)F)n1
",3.2928,0.722163385,3.0551104156932873
"Cn1cc(/C=C/C(=O)c2cccc(-c3ccncc3)c2)c(C(C)(C)C)n1
",4.6757,0.486995397907,2.5157702692318367
"C[C@H]1CN(C(=O)CSc2nnnn2C2CC2)C[C@H](C)O1
",0.7359,0.7761261394429999,3.197577642585696
"Cc1ccc(CNC(=O)c2ccc([O-])nn2)c(OC(C)(C)C)c1
",1.96592,0.937014121184,2.773774937809
"COC(=O)[C@@H](C)NC(=O)c1ccc(Br)o1
",1.3334,0.854931840894,2.5680004204925058
"COc1cccc([C@H](O)CN[C@@H](c2ccccc2C)C2CC2)c1
",3.77792,0.793125195172,2.820682575366739
"Cc1c(NC(=O)COc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
",3.80872,0.679622488235,2.0876964233764816
"O=C(CCc1cccc(Cl)c1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",2.821,0.919419083926,3.5829266684907317
"CCCn1cc(C(=O)N2CCC[C@H](COc3cccc(F)c3)C2)c(C)n1
",3.67182,0.76918654579,2.76421967057013
"C[C@H](CC(=O)c1cccs1)NC(=O)C[C@H](O)c1ccccc1
",2.9493,0.764483075145,2.9418996850616246
"COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1
",4.1259,0.531299066317,3.447110409064628
"CC[C@@H]1CCCCCN1C(=O)NCc1cccc(NC(=O)N(C)C)c1
",3.6443,0.8509786060519999,2.5864703510520446
"CC(C)(CNc1ccc(C#N)c([N+](=O)[O-])c1)S(C)(=O)=O
",1.70158,0.65853330326,2.8448220084091886
"COC(=O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(O)c2)SC1=S
",3.5077,0.482375986207,2.7591323496348625
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
",2.97722,0.695087193677,1.9464800104210165
"CO[C@H]1CC[C@@H]2OCCN(CCN3CCCc4ccccc43)[C@@H]2C1
",2.7075,0.8435070449619999,3.501218577464705
"CNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
",1.871,0.807909054489,2.1572513127398607
"O=C(N[C@H]1CCc2ccccc21)[C@H]1CCCO1
",1.9691,0.849319927915,2.7910393960677826
"O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(N2CCCCC2)cc1
",3.5872,0.6203622357399999,2.2106375497562425
"CC(C)=CC[NH+]1CCN(c2ccccc2F)CC1
",1.4968,0.805449767084,3.5989520775756247
"CCCC1(CCC)C[NH+]([C@H](C(=O)[O-])C2CCCCC2)C1
",1.1703,0.7707036396100001,4.364019146031076
"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
",2.1026,0.765328970212,4.461647169763916
"C[NH2+][C@H]1[C@@H]([NH+](C)Cc2cnn(C)c2)CCCC1(C)C
",-0.4247,0.791804574063,5.4727976889135315
"CCOC(=O)N1CCC([NH2+]CCCCC#N)CC1
",0.8645799999999999,0.725933375581,3.5489918965801497
"O=C(Nc1ccc(F)c(F)c1)N[C@@H](CO)c1ccccc1
",2.8199,0.8057714487800001,2.273909142459741
"C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
",2.0545,0.86425904213,3.5722438174311977
"CCOc1cccc(C[NH+]2CCC[C@@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)c1O
",3.7969,0.559266749459,4.035739955528671
"C[C@@H](NC(=O)c1c(Cl)cccc1Cl)[C@H]1CCOC1
",3.1482,0.914811753409,2.9614734709883703
"CC[C@@H](CCO)[NH2+][C@@H](C)c1cnc(C)s1
",1.23692,0.7799672391949999,4.722013955545212
"CNC(=O)c1cc(C)ccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1
",3.16472,0.809545045001,2.428270191598539
"CNC(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1
",1.8214,0.498134541456,2.4450061079850425
"CC(=O)Nc1cc(NC(=O)[C@H](C)[NH+]2CCCCCC2)c(F)cc1F
",1.7091,0.787500239587,3.8116183923918943
"O=C(C1CCC1)N1CCC[C@H](C(=O)N2CCOCC2)C1
",0.8839,0.7659792893459999,2.4915678541650483
"CC(C)[C@H](C(=O)N(C)CC(=O)Nc1cccc(Cl)c1)N1CCCC1=O
",2.3839,0.8414673684139999,2.7866538546073123
"CC[C@H]1CCCCN1C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
",4.339,0.666293640612,2.5661550308099588
"COc1ccc(CCNc2cccc(F)c2C(N)=S)cc1
",3.1231,0.794508663157,1.95599511978028
"CC1(C)C(=O)NCCN1C(=O)c1ccc(F)cc1O
",0.8819,0.8046873540180001,2.493548491035829
"CCc1ncc(C(=O)N2CCO[C@@H](CCCc3ccccc3)C2)cn1
",2.9029,0.8051658814749999,2.7310364988768243
"COCCOc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1
",2.1092,0.797117614399,2.0993090037430644
"Cc1ccnc(-c2n[nH]c(CO)n2)c1
",0.66742,0.74237858002,2.5971821241536777
"C[C@H](O)[C@@H](C)S(=O)(=O)CC(=O)N(C)CC1CC1
",0.0389,0.754480854137,3.5621393030445248
"COc1ncccc1C(=O)N1CCn2cccc2[C@H]1C
",2.1087,0.8434654637890001,2.8567662347318485
"C[C@H]1C[NH+](C[C@H](N)c2ccc3c(c2)OCCCO3)C[C@@H]1C
",1.0184,0.8861659208079999,4.504160531501656
"CCOc1ccc(C(=O)N(C)[C@@H](C)CC)cc1[N+](=O)[O-]
",2.864,0.588515184076,2.5139921609406937
"[NH3+][C@@H]1CCCC[C@H]1NCC(=O)c1ccccn1
",0.407,0.757189368776,3.7307876912012174
"C[C@@H]1CCCC[C@H]1N(C)C(=O)c1nc[nH]n1
",1.4554,0.831800267059,3.9313071357294036
"Cc1c(NCc2nnnn2C2CC2)cccc1C(=O)N1CCCC1
",2.16452,0.914097962532,2.2922635732207883
"COc1cccc(OCc2nnc3n2N=C(C(C)(C)C)CS3)c1
",3.2216,0.846805922979,2.7977345658732418
"CCN(Cc1ccc(C(=O)N(C)C)cc1)Cc1cnc2ccc(C)cn12
",3.36662,0.6713152208140001,2.3937572028461687
"C#Cc1cccc(N[C@H](C)C[C@@H]2CCC[NH2+]2)c1
",1.5842,0.760880117498,4.448032589160404
"C[NH2+][C@@H]1CCN(C2C(C)(C)C2(C)C)C1=O
",0.2151,0.7138310933069999,4.560972626970238
"CCOc1ccc2nc(NC(=O)CS(=O)(=O)CC(C)C)sc2c1
",2.7043,0.8205429757449999,2.3226123004463624
"COc1ccc(N2C(=O)CSC23CCN(C(=O)CCl)CC3)cc1
",2.3325,0.7826294002940001,3.0215043823547303
"CCOc1ccccc1/N=c1\scc(OC(C)=O)n1C(C)=O
",2.7661,0.807691115572,2.824098136505798
"CC1=C(C#N)C(=O)N(CCc2c[nH]c3ccccc23)C(=O)/C1=C\Nc1ccc(N(C)C)cc1
",3.98128,0.432118681232,2.6154340975073023
"Cc1ccc(C(=O)NNC(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)o1
",2.1120400000000004,0.716392535352,2.539027684976736
"Cc1ccnc(NC[C@@H](c2cccs2)N2CCOCC2)n1
",2.33192,0.919714053506,2.8459938377535146
"Cc1cc(C)c(OCC(=O)N[C@@H](C)c2ccc3ccccc3c2)c([N+](=O)[O-])c1
",4.62104,0.478950145045,2.576877479487345
"Cc1ccc(NCC(=O)NNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
",3.0028200000000003,0.536312497865,2.1215604452774013
"C[C@@H](NC(=O)c1cccc2c1OCO2)c1ccc(-c2cccnc2)cc1
",3.9683,0.7496494046050001,2.5254232486421277
"COCc1nc(C(=O)N2CCC[C@@H]2c2noc(C(C)C)n2)cs1
",2.7732,0.8300743428949999,3.154499885313311
"Cc1ccc(C2=Nc3nnnn3[C@H](c3c(C)nn(-c4ccc(F)cc4)c3Cl)C2)cc1
",4.38204,0.470795081416,3.1261193219044188
"Cc1nc(CNC(=O)Nc2ccn([C@H](C)c3ccccc3)n2)c(C)s1
",3.88744,0.705496840365,3.0565508401404227
"COc1cc(Br)cc(C)c1NC(=O)NC[C@H](O)C(C)C
",2.90452,0.762103202978,2.7878481841627565
"COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(C)=O)[C@@H]2C1=O
",2.7078,0.4122510743110001,3.772204911753155
"CC[C@@H](C)[C@@H](O)CNc1ncccc1F
",2.0396,0.7883893977609999,3.1058402219617243
"CNC(=O)[C@@H](C)CN(C)C(=O)CCC(=O)c1ccc(C)cc1
",1.79842,0.7866593337119999,2.59338183879712
"COC(=O)c1ccc(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)cc1
",4.49342,0.474916923604,2.073219138388696
"Cc1nc(-c2ccccc2)sc1C(=O)N1CCC([C@@H](C)C(=O)NCc2ccc(F)cc2)CC1
",5.06232,0.530908411379,2.7575359330114217
"O=Cc1ccc(-c2ccc(Cl)c(Br)c2)s1
",4.6435,0.7056244405959999,2.4102737781445764
"COc1cc(-c2nc(-c3ccccc3Br)n[nH]2)ccc1O
",3.6154,0.740593704994,2.2065159281244764
"O=C(Nc1ccc(F)cc1F)c1ccc[nH]c1=O
",1.9054,0.859875778475,1.9232483490688388
"CC[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CC[C@H](C)C3
",4.645,0.417389612454,3.5963237864271207
"CC[C@H](CSC)N(C)C(=O)c1c(C)oc2ccc(OC)cc12
",3.96342,0.779579835209,3.0883456588753457
"COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)C2)cc1
",3.15648,0.751522275102,2.759936379675649
"CC1=NNC(=O)/C1=C\c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
",5.0954,0.462230214369,2.4437358253268275
"Cc1noc(COC(=O)CCCc2cc(Cl)sc2Cl)n1
",3.81242,0.728118534649,2.657157553633196
"CN(C(=O)C[C@H]1SC(=O)N(c2cccc(O)c2)C1=O)c1ccccc1C(=O)[O-]
",1.3772,0.8153606851559999,3.3123345916059983
"COc1cccc(C(=O)/C=C2\Nc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3NC2=O)c1
",4.69514,0.376672146436,2.403608787333603
"CC(C)n1ccc2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)ccc21
",3.4885,0.671784638565,2.7012268849149446
"N#C[C@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=S)c23)C1
",4.30417,0.651114357792,3.660330995413808
"Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCCC2)c(F)c1
",2.03772,0.840858169139,2.5987076666197257
"Cc1ccc(/C=N/N2C(=S)N=N[C@H]2COc2ccccc2)cc1
",3.78672,0.602294705723,3.278807252618796
"C[NH2+][C@@H]1CC[C@@H](Cc2nc(C)cs2)C1
",1.35592,0.812181073888,4.502546169150133
"Cc1ccc(-c2nc(CN3CCN(c4ccccc4)C(=O)C3)c(C)o2)s1
",3.86874,0.679818466035,2.3932768740790458
"CCOCCN(C)c1nc(OC)nc(N2CCCCCC2)n1
",1.7333,0.7161662064100001,2.487971708835108
"Cc1cc2nc(N[C@H](C)c3ccc(C)s3)c3ccccc3n2n1
",4.7339400000000005,0.56629406727,2.9061680187183683
"Cc1ccc([C@](C)(O)C(C)C)cc1F
",2.99762,0.762606117076,2.7520990412268813
"O=C1[C@H](NC2CC[NH+](Cc3ccccn3)CC2)CCCN1Cc1ccccc1
",1.4097,0.806291247488,3.697904869520854
"CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(C)CC1
",3.743,0.853500632428,2.359020490293993
"CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)N2CCOCC2)cc1
",1.9702,0.7628956775810001,2.661699446958563
"Cc1cc(C)c2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1
",5.44074,0.4401975989450001,2.3031541758508904
"Cc1nc([C@@H]2CCCCN2C(=O)CC(C)C)nc2c1CCC(=O)N2CC1CC1
",3.57392,0.7592462883490001,3.2540786629193
"CCCn1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c2cccnc21
",4.4938,0.65196498383,3.2412503055182125
"CC(=O)c1ccc(NC(=O)[C@@H](C)CCOc2ccccc2)cc1
",3.9329,0.761604990088,2.1755512462600564
"CN(CC(F)(F)F)C(=O)CN(C)c1ccc(F)c(F)c1
",2.4217,0.796736465564,2.4537267421370004
"Cc1cccc(-c2nnc([S-])n2CCC(=O)NCC(C)(C)C(N)=O)c1
",1.1771200000000002,0.7307995986460001,2.9532548560861454
"CC(=O)NCCC(=O)OCc1nc(-c2ccccc2)no1
",1.306,0.8146641098899999,1.9839413127398624
"COc1cc2c(cc1NC(=O)C[C@@H]1SC(N3CCCC3)=NC1=O)oc1ccccc12
",4.017,0.658098143891,2.925882673949326
"O=C([O-])C1CC[NH+](Cc2ccc(Cl)cc2)CC1
",-0.1152,0.842202327155,4.07028773568671
"Cc1cccc(CN2CCN(C(=O)c3nc(NCc4ccccc4)ncc3Cl)CC2)c1
",4.00852,0.611016518315,2.171245242063936
"O=C(NN[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)c1cncc(Br)c1
",2.7174,0.541040602172,3.0033210219214816
"CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])cc1
",3.7263,0.4714354926380001,2.806875684748276
"CCN(CC)C(=O)N1CCC(C(=O)N2CCC[C@@H]2C[NH+]2CCCCC2)CC1
",1.22,0.790254576776,3.892403857932205
"c1ccc(-c2cccc3c2CC[NH2+]C3)nc1
",1.3681,0.766331836234,3.2819917445791003
"CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1
",4.0681,0.85134794984,2.2811307559811045
"O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc(F)nc1
",2.2294,0.881870263474,2.410987296647871
"CC[NH+](Cc1ccoc1)Cc1cccn1C
",1.2231,0.81213579213,4.377889004461672
"COc1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1
",2.9514,0.879082038038,1.9281782298130652
"O=Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1
",2.8573,0.8088171512710001,2.006701722571373
"Cc1cccc(C)c1OCCNC(=O)CN1CC[NH+](C2CCCC2)CC1
",0.94154,0.722214030628,3.329644258694429
"Cc1ncc(-c2onc(C)c2C)c([C@H]2CCCCN2C(=O)c2cc(C(C)C)n[nH]2)n1
",4.27076,0.663521919356,3.5514446860751328
"CCOc1ccc(CNC(=O)[C@H]2CCCN([C@H]3[NH+]=c4ccccc4=[NH+]C3=O)C2)cc1OC
",-2.611,0.464247682828,4.167064081706774
"O=C([O-])COc1cc(-c2ccncc2)nc(N2CCN(c3ccccc3F)CC2)n1
",1.133,0.606975766628,2.6635138205365987
"COc1ccc(CNC(=O)c2c(N3CCCC3=O)c3cc(C)ccc3n2C)cc1OC
",3.56072,0.644688048787,2.363681952939265
"CC(C)(C)OCc1ccc(NC(=O)NCC2(O)CCOCC2)cc1
",2.6647,0.769231746084,2.4252245376295143
"C[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C
",2.7759,0.894214145251,3.305000674718656
"COc1cc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc(OC)c1C
",2.3759200000000003,0.8143035526719999,2.135716852526281
"Cc1ccc(CC(=O)NC[C@]2(O)CCOC2)cc1O
",0.51072,0.75578346424,2.9289882989141223
"Cc1cc(C)n(-c2ccc(NCC(C)C)nn2)n1
",2.34704,0.898894963995,2.3602828106072997
"N#Cc1ccc(CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)cc1
",3.95176,0.620569485646,2.269057160047278
"Br[C@H]1CCCCC[C@@H]1Cc1nccs1
",4.0294,0.564753221139,3.3645201466360604
"CCn1c(C)cc(CNCC[NH3+])c1C
",0.45634,0.6738794512549999,3.210136051279183
"CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccncc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C
",2.54252,0.307227207744,3.398974209301419
"C[C@@H]1Cc2ccccc2N1C(=O)c1cc(-c2cccnc2)on1
",3.3280000000000003,0.7152549455399999,2.7267115006096105
"CC(C)n1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O
",4.6583,0.243898554074,2.7023483982166496
"CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc3c(c1)OCO3)C(=O)[C@@H]1CCCCN21
",2.139,0.7318615465899999,2.9452435606461016
"CC(=O)Sc1ccc2ccccc2c1
",3.4784,0.644014209167,1.9605255856921389
"CC[NH+](CC)[C@@H]1CCN(C(=O)c2ccc(F)c(C)c2)C1
",1.27332,0.892200578744,3.70753522994716
"COc1ncnc(N2CCC[C@@H]2C(N)=O)c1N
",-0.4785,0.763570904356,2.970825953905578
"CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(OC)cc1)O[C@H](C)C2
",3.8564,0.749988508788,2.8814108570369066
"Cn1cnnc1SCC[C@@H]1CCCC1=O
",1.6665,0.7372710418619999,3.1818995170935787
"COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
",2.7906,0.569687522555,2.230700711119521
"C(C[C@H]1C[NH2+]CCO1)[NH2+]C[C@@H]1CCOC1
",-2.0614,0.551437277075,5.797719471492679
"CSC[C@@H](C)C(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1
",5.04,0.664522392509,2.7239664178958023
"Nc1nonc1C(=O)N1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",-0.825,0.8009863525509999,4.824450267940897
"CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC(C)C)CC1
",4.0821,0.7242249338969999,2.5271572906567443
"CCCc1nn(-c2ccncn2)c(Cl)c1[N+](=O)[O-]
",2.1764,0.627748860383,2.7169569644534515
"COc1ccccc1NC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
",3.0772,0.469963270998,3.7172296159982188
"Cc1cc(NC(=O)C[NH+]2CCC[C@H](N(C)S(=O)(=O)c3cccc(F)c3)CC2)no1
",0.81872,0.725815796382,4.126677257115971
"O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCCC3)c1ccc2nsnc2c1
",3.6639,0.543785320163,2.4373214827727825
"C[C@@H]1CC(c2nc(-c3cc(Br)cs3)no2)C[C@@H](C)O1
",4.2316,0.7858483118269999,3.6530296551876393
"Cc1cncc(NC(=O)CCc2ccc(Br)cc2)c1
",3.72382,0.906501159287,1.8591053537809261
"CC[NH2+][C@H](C)[C@@H](c1nc([C@@H]2CN(C)CCO2)no1)C(C)C
",0.7841,0.8542144579340001,4.697050823278842
"COC(=O)CCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@H]1c1ccc(SC)cc1
",0.5684,0.590609064278,4.021480820085799
"CCc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C([O-])C(=O)N2CC[NH+](C)C)cc1
",1.39094,0.7145632927600001,3.800090049248544
"CC(=O)OCC(=O)N1CC(=O)N2C[C@@H](C)c3ccccc3[C@H]2C1
",1.0787,0.776066826491,3.2409473275856744
"CC(C)c1ocnc1C[S@@](=O)Cc1cccnc1Cl
",3.2953,0.781122531479,3.6445314048647766
"CCN(CCC#N)S(=O)(=O)/C=C/c1ccc(Cl)cc1
",2.87608,0.8047547409450001,2.4964838547671206
"CCn1nnnc1-c1cccc(NC(=O)[C@H](C)CCOC)c1
",1.9711,0.849938807205,2.729409058379069
"COc1cc(NC(=O)c2cccc(F)c2)ccc1NC(=O)C(C)C
",3.6811,0.854628304223,1.7470062305634446
"Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)[C@H]1Cc2ccccc2O1
",2.40962,0.90602294824,2.539317198437855
"Cn1cc([C@@H]2CCCN2C(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)cn1
",1.8143,0.8621958951790001,4.0427122780118765
"CC[C@@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(COc2ccc(F)cc2)n1N
",2.9817,0.555336380947,3.099123244965837
"CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(C)ccc2C)c1C
",3.65676,0.653254810104,2.136466630922936
"Fc1ccc(C[NH+]2CCCC[C@H]2CN2CCOCC2)c(F)c1
",1.2344,0.911556559581,4.143465286798596
"CCOc1ccc(NC(=O)c2c(F)ccc(OCC)c2F)cn1
",3.4095,0.8673651466410001,2.1547260710507565
"O=[N+]([O-])c1ccc(NCC2CCC2)c([N+](=O)[O-])c1
",2.715,0.637306748574,2.0980757085664834
"CC(C)CN1CCO[C@H](CNS(=O)(=O)/C=C/c2ccccc2)C1
",1.9335,0.83006990692,2.8870539681535483
"CC(C)N(CCCO)C(=O)[C@H]1CC[C@H](C[NH3+])O1
",-0.6047,0.682910716049,4.124869255599553
"Cc1nc(C)c(CNC(=O)N[C@H]2CCCn3c(C)nnc32)s1
",1.99416,0.910272833819,3.2266110434907316
"C[C@@H](OC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)c1ccccn1
",3.1671,0.764760442266,2.8563216883062683
"Nc1cccc(COc2ccccc2Cl)n1
",2.8962,0.8812157836810001,1.8512193783583653
"CC[C@H](CBr)C[C@@H]1CCCN(S(C)(=O)=O)C1
",2.4692,0.730945337626,3.371581840559457
"CCc1[nH+]ccn1CCC(=O)N1CCN2CCNC(=O)[C@@H]2C1
",-1.1027,0.807579055598,4.057709944589631
"Cc1c(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)nc2c(Cl)cccn12
",3.3524199999999995,0.630440505828,2.4221040779870595
"CC[C@](C)(NCc1nnc(Cc2ccccc2)o1)c1nc(C)cs1
",3.84032,0.684406769625,3.1524081157120527
"CCOc1ccc(CN2C(=O)CC[C@@]2(C)C(=O)N[C@@H](C)CC)cc1
",2.8811,0.8285214134810001,3.020455939895565
"Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1
",4.33542,0.59959574877,2.910620715507761
"CNC(=O)NC(=O)C[NH+]1CCC[C@@H]1c1cccc(Br)c1
",0.6245,0.7689992847339999,4.339783961267013
"COC[C@@H](NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C)C(N)=O
",0.38422,0.812138462899,2.9851169399981337
"Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(F)cn1
",3.57662,0.8487156783769999,3.271833854767121
"Cn1cc([C@](C)(O)CNC(=O)c2cc(F)ccc2O)cn1
",0.9023,0.793257521495,2.981079484873796
"CC(C)(CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)C1CCCC1
",2.78088,0.802595656978,3.1823110279251985
"C[NH2+]C1CCC(N(C)C(=O)[C@H]2CC=CCC2)CC1
",1.3055,0.762944503836,4.079740216368286
"COC(=O)C1=C[C@@H](S(=O)(=O)N2CC[C@H](c3cc(OC)ccc3OC)C2)C=N1
",1.3328,0.6834029046,3.731288314526785
"COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2ccc(C)cc2)c(OC)cc1Cl
",3.57972,0.609147650188,3.1118152625854183
"CC(=O)N[C@H]1CCCN(C(=O)CN2C[C@H](C)OC[C@H]2C)C1
",0.2227,0.829442843967,3.3632174015281815
"O=C1c2ccccc2N[C@H](SC/C([O-])=N/c2ncn[nH]2)N1c1ccc(F)cc1
",2.1234,0.506112359404,3.6689174531888593
"Cc1ccc([C@H]2OCCC[C@H]2C[NH2+]C(C)(C)C)c(C)c1
",3.1330400000000003,0.889504245368,3.9707083019263534
"C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)ccc2O1
",2.3808,0.581903766565,3.5953804696666394
"COCc1cc(C(=O)Nc2cccc(-c3nnnn3C)c2)ccc1F
",2.4149,0.770650375062,2.171026317433414
"CN(Cc1ccccc1)C(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C
",2.6095,0.634671477225,3.909723446093297
"Cc1cccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc([N+](=O)[O-])cc23)c1C
",3.98124,0.6307780562699999,4.071092194841187
"CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccc(CC)cc2)CC1
",1.6052,0.8672118133299999,2.420752637251512
"CC(C)c1cccc(NC(=O)c2ccc[nH]c2=S)c1
",4.11989,0.7941620346780001,2.0963096111587696
"CC(C)(C)[S@@](=O)CCNC(=O)C1CCC(c2ccccc2)CC1
",3.6238,0.870050739245,2.808052940047037
"O=C(C1CCCCC1)N1CCN(C[C@@H](O)c2cccc(F)c2)CC1
",2.5836,0.918064817301,2.4726683163809486
"O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1
",2.8034,0.905348906046,2.450865198967188
"CC(=O)NCCc1ccc([C@H](C)NC[C@@H]2C[NH+]3CCN2CC3)cc1
",-0.4015,0.660914342395,4.817716412377578
"CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C(C)(C)[NH2+]1
",3.82928,0.74415925237,3.5958143424515563
"CS(=O)(=O)c1ccc(SCCCCS)cc1
",2.8922,0.488700310761,2.2302795942294513
"C[C@H]1Cc2ccccc2N1CC(C)(C)C(=O)NN
",1.4537,0.487579865438,3.0767068799568005
"O=C(NNc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.506,0.565317490995,2.3682392816069697
"C[C@H](CCO)N(Cc1ccccc1)C(=O)c1cc(Cl)c2c(c1)OCO2
",3.482,0.8364822630940001,2.7794717502162616
"[NH3+][C@H]1CCC[C@@H](Nc2cccc(-c3nccs3)c2)C1
",2.7751,0.8987171847550001,3.637905570938555
"CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](Oc2ccc3c(c2)OCO3)C1
",-0.5814,0.817292082806,4.343586126967086
"C[NH+](C)CCNC(=O)C(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1
",-1.4166,0.482094245673,3.212619089219122
"CC(C)N(C[C@H]1CC[NH+](C)C1)C(=O)CCl
",-0.0032,0.699273930255,4.873597933031141
"COC(=O)c1cc(S(=O)(=O)Oc2cc(C)ccc2C)cn1C
",2.19624,0.638643877067,2.34456951103291
"CC(C)Oc1ccc(F)cc1NC(=O)N[C@H]1CCS(=O)(=O)C1
",1.9215,0.888430711954,2.677696428106117
"COc1ccc(N2C(=O)C[C@@H](Sc3nc4ccccc4c(=O)n3-c3ccccc3)C2=O)cc1
",3.8185,0.32449599369300003,2.66726217299764
"CCc1cccc(CC)c1NC(=O)C(=O)NC[C@@H]1CC[NH+](C)C1
",0.4007,0.703293923861,3.9728961256625968
"Cc1nn(C)c(C)c1OS(=O)(=O)c1cnn(C(C)C)c1
",1.58204,0.80790611793,2.8675343730402036
"COc1cc(Cl)c(C)cc1NC(=O)C(=O)N[C@@H](C)CO
",1.0925200000000002,0.736116376568,2.578510012900056
"CC(C)(CNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)S(C)(=O)=O
",0.2104,0.7970762477159999,4.738365551744572
"CC(C)c1nc(CC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cs1
",3.6361,0.792508737289,2.288653514753438
"Cc1csc(N2CCCN(C(=O)NCC(C)(C)c3ccncc3)CC2)n1
",3.04602,0.884604449171,2.5407049572391305
"Cc1ccc(C)c2sc(OC3CCN(C(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)CC3)nc12
",4.4751400000000015,0.543225693241,3.0254973078068392
"C[C@]1(c2ccco2)NC(=O)N(CC(F)(F)F)C1=O
",1.6089,0.8306254296269999,3.103348304603581
"CC(C)[NH2+]Cc1cc(C#N)cs1
",1.09158,0.7546299318199999,4.045110792177068
"O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCCCCC1
",2.3471,0.644142787526,2.1905475330109336
"CCC[C@@H]1[C@H](C)CCCN1C(=O)C1CCN(C(=O)CCc2ccccc2)CC1
",4.285,0.7041006837199999,2.947494474274503
"O=C(Nc1nc2ccccc2s1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
",3.8332,0.500103362781,3.0431641462867387
"C[C@@H]1CCCCN1c1ncnc(NC2CC(C)(C)[NH2+]C(C)(C)C2)c1[N+](=O)[O-]
",2.4585,0.6170459583910001,3.970770196998545
"CC(=O)c1ccc(Nc2nccc3n[nH]c(=O)n23)cc1
",1.3638,0.7079251477140001,2.5142485889137056
"C[C@@H](C1CC1)[NH+](C)[C@@H](C)[C@@H](C)C(=O)[O-]
",-0.9259,0.652279682758,5.495872459827725
"Cc1ccc(NC(=O)COC(=O)c2ccc(C)nc2)cc1
",2.4939400000000003,0.874871490466,1.6984777794934462
"CC(C)c1cccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
",1.976,0.708359509431,2.3136455067006256
"CC(=O)c1ccccc1O/C(C)=N/O
",2.0756,0.258106992977,2.3414320026961857
"C[C@@H](O)[C@H]1CCCc2cccnc21
",1.8823,0.714617508978,3.218746518498005
"CCC(CC)C[NH+]1CCC(NC(=O)c2cc(C)oc2C)CC1
",2.10974,0.848741932863,3.673625500944638
"O=C(C[C@H]1CCCN1C(=O)c1[nH]nc2c1CCCC2)c1ccccc1
",3.1661,0.85930276425,3.0159998286976872
"Cc1cc(C(=O)N2CCC(CNC(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
",3.2840199999999995,0.847551136326,2.2282270712898833
"O=C(NC1CCCC1)c1sc(=S)n2c1nc([O-])c1cc3c(cc12)OCO3
",2.75319,0.675738988156,3.2590768740790463
"C[C@@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccc(Cl)s1
",2.1394,0.8948808631280001,2.774536428106116
"CCOc1c(Br)cc(C(=O)O[C@@H](C#N)CC)cc1OC
",3.31538,0.728921869785,2.8558573278492574
"C[C@H](CC(=O)NC[C@@H](C)c1cccs1)c1ccccc1
",4.1616,0.815953795037,2.8033128363393107
"[NH3+][C@H]1C=C[C@H](C(=O)N2CC[NH+](CC(=O)[O-])CC2)C1
",-4.35,0.478268155063,6.0000977786806775
"Cc1ccc2c(c1)C(=O)N[C@]1(CC[C@H]3CN(C(=O)c4snnc4C)C[C@H]31)N2
",2.18874,0.790634185387,4.5395428669037905
"C[C@H](O)[C@H]([NH3+])c1nc([C@@H]2CSCCO2)no1
",-0.4621,0.777711738444,4.924908463340895
"COc1cc(C)c([C@@H](C)NC(=O)N[C@@H](C)c2ncc(C)s2)cc1OC
",3.89854,0.789550180607,3.1339114350192516
"COc1c(-c2ccccc2)oc2c(OC)c(O)cc(O)c2c1=O
",2.8884,0.766263352175,2.376154196050757
"CNc1nc(C)c(C)nc1-c1cc(C)cc(F)c1
",3.24966,0.8679214080299998,2.437083243888305
"C[C@H](NC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F)[C@@H]1CCCO1
",3.1076,0.876326582792,2.981014896323753
"CC(C)(CNC(=O)NC[C@@H]1CCCO[C@H]1c1ccccc1)c1ccncc1
",3.8263,0.790305450862,3.206867225769388
"COc1ccccc1OCc1ccc(OC)c([N+](=O)[O-])c1
",3.1910000000000003,0.594109931873,1.7228423166512066
"CSc1ncc(C(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)cn1
",2.3076,0.594852687411,3.189300126493995
"CC[NH+](Cc1cc(Br)ccc1Cl)C[C@@H](C)C(=O)OC
",2.3164,0.800268198854,4.1403797306024215
"O=C(/C=C/C1CC1)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
",2.8735,0.841934895069,2.8807743189249737
"CCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(F)c(C(N)=O)c2)CC1
",-0.3158,0.537870935498,3.400225643309815
"C[C@H]1CCN(C(=O)Nc2ccc(F)cc2C(F)(F)F)C[C@H]1O
",3.0791,0.771994902578,3.032919410005899
"CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(N3CCCCCC3)cc2)C1
",2.4862,0.871299749061,3.832280665788484
"CCCN(C(=O)C1C[C@H](C)O[C@H](C)C1)[C@H]1CCC[NH+](Cc2ccccc2)C1
",2.6761,0.828483252633,4.672324196634955
"CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1
",5.1236,0.4174033640250001,2.2855571176041245
"C[C@H](O)[C@H]([NH3+])C[NH+]1CCCCCC1
",-1.5634,0.52218220205,5.7710691796206675
"Cc1cc(NC(=O)N2CC[C@H](C)[C@@H](O)C2)ccc1C(=O)NC(C)C
",2.36782,0.7947050654180001,2.914834541294166
"CSC[C@@H](C)C(=O)NC1(c2ccc(F)cc2)CCCC1
",3.7103,0.871794413993,2.9729012838932127
"Cc1cc[n+]([C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1
",4.27452,0.6795017580859999,2.6493543070960026
"CC[C@H]1CC[C@@H]([C@H](O)Cc2cccc(O)c2)C1
",3.1219,0.828989947763,3.132787146756196
"CCC[NH2+][C@H](C(C)C)[C@H]1CCOC(C)(C)C1
",2.1896,0.769033440052,4.6351142198081146
"Cn1cnc(CNC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)n1
",2.9181,0.8556029725640001,2.621707203340602
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCN1CCOCC1
",2.3577,0.667020372417,2.178125122634423
"Cc1cc(S(=O)(=O)Nc2cccc3cccnc23)ccc1Br
",4.10652,0.719410572538,2.0107722405614457
"CCn1cc(C(=O)N[C@H](C)[C@H]2CCCO2)c(C)n1
",1.50872,0.8905923734289999,3.175324547911448
"C/C=C(/C)C(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C
",2.62458,0.804469407208,3.1648368770279216
"C[C@@H]1CCC[C@@H](NC(=O)Cc2ccc(-n3cccn3)cc2)[C@@H]1C
",3.3557,0.923278062983,3.0526494113160485
"O=C(NCC[NH+]1CCCCC1)c1cc(COc2c(F)cccc2F)on1
",1.3304,0.7844660063269999,3.5107039510021227
"COc1cc(OC)cc([C@H]2CCN(c3ncc(Br)cn3)C2)c1
",3.2502,0.820212720824,2.7451626918423795
"Cn1c(C2CC2)nc2cc(NC(=O)Nc3cn[nH]c3)ccc21
",2.8178,0.6895542116050001,2.470899181362581
"COc1ccc2c(c1)N(C(=O)c1cccc([N+](=O)[O-])c1)CCO2
",2.6426,0.640078158745,2.0815774061099277
"CC(C)C[C@H](C)N(C)C(=O)CN1CCN(C(=O)c2cccc(O)c2)CC1
",2.043,0.846127668064,2.646696157349432
"Cc1ccc(C(=O)N2CCCC[C@@H]2C[C@H](C)O)cn1
",2.15562,0.910932708502,2.9683436851828016
"CCOC(=O)c1cccc(NS(=O)(=O)Cc2cccc(C)c2)c1
",3.11362,0.813890343921,1.875790974896912
"CCOC(=O)c1csc(N(C)C(=O)C(C)(C)c2ccc(C)cc2)n1
",3.56882,0.757844116468,2.4378200229249285
"CC1(C)CC(NC(=O)C(=O)Nc2cccnc2)CC(C)(C)[NH2+]1
",0.4193,0.706807364708,3.2903333571867566
"O=C(c1ccco1)N1CCCc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
",3.857,0.6479786931279999,2.3055940424003456
"CC(C)n1ncc2c1C[C@H]([NH3+])CC2
",0.5632,0.687207710433,4.268242820928185
"CCC[C@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)CCO1
",2.4341,0.873213574242,2.701648406128093
"CC(=O)N1CC[C@H](C[NH+](C)Cc2cc(F)c(F)cc2F)C1
",0.987,0.8360371800499999,4.084562118869922
"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cc(F)ccc1O
",0.4794,0.649920353284,4.109465612034862
"COc1cccc2cc(C(=O)N[C@H]3CCc4ccccc43)oc12
",3.8587,0.773683765387,2.532092442056223
"CC1(C)[C@@H]2CC[C@@]1(C)c1nc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3nc12
",4.8734,0.424624527647,4.151201341646313
"C[C@H](CO)[NH2+]CCCOc1cccnc1
",-0.2053,0.634027344224,3.812192540349393
"O=C(CNC(=O)Nc1ccc(Oc2ccccc2)cc1)NC1CC1
",2.879,0.757882542008,1.7498796267324934
"CC[S@](=O)[C@@H]1CCC[C@H]([NH2+]Cc2ncc(-c3ccccc3)s2)C1
",2.9533,0.8632702288160001,4.5043635956391865
"CC(C)C[C@@H](C)n1nccc1NS(=O)(=O)c1cccnc1
",2.6860000000000004,0.886032590356,2.9488583624390614
"CC(C)c1cc(NC(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)no1
",4.2422,0.812732057561,3.497167259195076
"COC[C@H](C)[NH+]1CCN(CC(=O)NC(=O)Nc2ccc(C)c(C)c2)CC1
",0.18694,0.6914408362209999,3.689594098844557
"O=C([O-])[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)c(F)c2F)C1
",0.0768,0.645682089484,3.9989848632308216
"CCOCc1cccc(NC(=O)C(=O)NCc2csc(C)n2)c1
",2.24292,0.796539769737,2.166726991908744
"O=C(CCNC(=O)N1CCCCC[C@@H]1c1ccccc1)N1CCCC1
",3.3258,0.8951769344030001,2.4368967728494257
"Cc1ccc(N2CC[C@@H](NC(=O)NCCn3cccc3)C2=O)cc1
",1.90122,0.8865681892120001,2.807689052166902
"CC(=O)N1N/C(=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)C[C@H]1c1cccs1
",2.2112,0.585370627148,3.3548247343746214
"CCN1CCO[C@H](COc2ccc(C[NH3+])cc2[N+](=O)[O-])C1
",0.4362,0.619859790157,3.3328536013906414
"COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cc1
",1.1841,0.837096745596,2.6292681036845758
"C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)c1ccc(F)cc1
",4.6473,0.449229978383,2.5337373420877998
"C[C@@H](CCCO)NC(=O)CCn1ccnn1
",-0.0546,0.7029525037119999,2.91441154626769
"COCc1cccc(NC(=O)NC(C)(C)CO)c1
",1.7254,0.752785472301,2.0798637776402664
"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1
",3.6509,0.593732589313,3.027893357186757
"C[C@H](NC(=O)c1ccoc1)C(=O)N(C)C[C@H]1COc2ccccc2O1
",1.6963,0.899883989584,3.1905831576628056
"Cc1c(O[C@@H](C)C(=O)NCCc2c[nH]c3ccccc23)ccc2c3c(c(=O)oc12)CCC3
",4.19762,0.431518253429,2.9379651477634567
"O=C(NCCCCn1cnnc1)c1c(F)cccc1F
",1.7665,0.8263244870790001,2.3638866455938667
"Cc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCO1
",1.22872,0.8146804549860001,2.3047263734182355
"Cc1cc(C[NH2+][C@@H](CO)C(C)C)c(C)n1-c1ccccc1
",2.17444,0.842578451802,3.5969872749059046
"O=C(CSc1nnc(N2CCCC2)s1)NC[C@@H]1CCCO1
",1.5256,0.806430289403,2.772276468026467
"Cn1cc[nH+]c1-c1cccc(NC(=O)Cc2cccc3ccccc23)c1
",3.8406,0.582836308872,2.8061343477632565
"Cn1ncc2c(=O)n(CC[NH2+][C@H]3CCS(=O)(=O)C3)nnc21
",-2.7245,0.6885319379899999,4.258159207648791
"C[C@H]1CC[C@@H](C)CN1C(=O)c1ccc(C(=O)N(C)C)cc1
",2.649,0.8361698756620001,2.6956665723112185
"Cc1noc(C)c1CCCNC(=O)Nc1cccc(C(C)C)c1
",4.1691400000000005,0.755598224766,2.111755397973834
"CC(C)(C)OC(=O)NC[C@@H]1CCC[NH+]1Cc1ccc([N+](=O)[O-])o1
",1.2598,0.634074591595,4.502749422365894
"CNC(=O)C[NH+]1CC[C@@H](C(=O)[O-])[C@H]1C
",-3.2244,0.518539661377,5.648711259755388
"COC(=O)CC1CCN(c2ccc([N+](=O)[O-])cc2C)CC1
",2.68272,0.482412562012,2.116185530246492
"CCOc1cc2c(cc1/C=C/C(=O)N1CC[C@H](C)[C@H](O)C1)O[C@H](C)C2
",2.6512,0.849481495465,3.5594732021911835
"COc1cc(Cl)cnc1Cl
",2.397,0.615792513449,2.122377058983206
"CC(C)[C@@H](C[NH3+])C(=O)N1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",-0.1998,0.8046137404520001,4.521536500929813
"COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(C(F)(F)F)c1
",5.10778,0.626970319256,3.084244325285693
"CC[C@@H](C)CN(CC)[C@@H](C[NH3+])c1cccc(Cl)c1Cl
",3.6444,0.7973270348649999,3.7924285993807016
"CC(C)c1cc(C(=O)NCC[C@H](O)c2ccccc2)nn1C(C)(C)C
",3.615,0.8202459188519999,2.8478151668245086
"C[NH+](C)CCN1C[C@H](C(=O)N2CCOc3ccccc3C2)CC1=O
",-0.5994,0.8346293035950001,3.57065465318992
"O=C(NC[C@@H]1CCCCO1)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1
",2.1243,0.7374009034379999,2.920181826055913
"CN(C)c1ccc(CNC(=O)C(=O)Nc2cccc(-n3cnnn3)c2)cc1
",0.9832,0.6626664682469999,2.2241615262735848
"O=C([C@@H]1Cc2ccccc2N1C(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
",3.746,0.61868593595,2.576883671876089
"C[NH+](C)[C@H]1CC[C@@H](NC(=O)COc2ccccc2F)C1
",0.3863,0.837540479948,3.725563631596684
"CCC[NH2+][C@H]1c2ccccc2[C@@H](CCC)[C@H]1C
",3.2345,0.789790844919,4.449241954448502
"O=C(NCCSc1ccccc1)c1ccccc1O
",2.9143,0.644710767151,1.733844188279761
"CC(C)S(=O)(=O)N(Cc1nc(-c2ccoc2)no1)c1ccccc1F
",3.2135,0.656084425466,2.752422444967852
"CCN(C(=O)N[C@H](C)c1cccc(Cl)c1)[C@@H](C)CS(C)(=O)=O
",2.8656,0.854308836084,3.0792543783105337
"O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)nc1
",3.6232,0.606952872288,2.0606271102519407
"C[C@](O)(CNC(=O)[C@@H]1Cc2ccccc2O1)c1ccc(F)cc1
",2.1531,0.911932993125,2.9559829303963236
"CCOC(=O)C1=NC=N[C@H]1C(=O)Nc1cccc(OC)c1
",1.0483,0.831526570786,3.0482189208169785
"CC(C)[C@H](NC(=O)c1cnc([C@H]2CCCO2)s1)c1ccccc1
",4.1217,0.862844302764,3.1444503214667936
"C[C@@](C#N)(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C1CC1
",2.14528,0.91226448699,3.1011872741289688
"Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NC[C@H]1CC[NH+](C2CC2)C1
",1.97842,0.81658991382,4.083343742360324
"CCCN(Cc1ccccc1O)C(=O)c1cn(C)nc1CC
",2.7405,0.887617588849,2.4281639624831013
"CN(C)c1ccc(Cl)cc1NC(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1
",3.8159,0.8512967927449999,2.9157210219214815
"C[C@H]1CN(C(C)(C)CNC(=O)c2[nH]nc(C3CC3)c2Cl)C[C@H](C)O1
",2.5581,0.850388573479,3.7346674407024496
"C[C@H]1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2N1C(=O)c1ccc(F)cc1F
",5.2003,0.555520173047,2.674963367393812
"COc1cc(CNC(=O)CSc2nc(C)n[nH]2)ccn1
",0.92522,0.780997968659,2.6510485889137048
"C[C@H]1SCCC[C@H]1[NH2+]CCC(=O)NC1CC1
",0.5026,0.753465817006,4.555962520344788
"Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccccc3)CC2=O)cc1
",3.16252,0.604480758489,2.6748559686013187
"COCCNC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1
",3.1202,0.578175133156,3.2242383071770226
"CCCc1ncc(Br)cc1C(N)=O
",1.8955,0.88619981152,2.3483905192395955
"Cc1ccc(NC(=O)NCCn2c(C)n[nH]c2=S)cc1[N+](=O)[O-]
",2.28743,0.4404824360140001,2.4482936191276803
"Cc1ccc[n+]([C@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)N[C@]2(O)C2CC2)c1
",2.8824,0.309372689707,4.221831832590713
"CC(=O)N1CCCN(C(=O)NCCCCOc2ccc(F)cc2)CC1
",2.2485,0.8016977113629999,1.9589227421354745
"CC(C)c1ccc(S(=O)(=O)NCc2ccc[nH]2)cc1
",2.6166,0.880155411865,2.171899161231339
"CCOc1ccc(NC(=O)NC[C@H]2C[NH+]3CCN2CC3)cc1
",-0.2105,0.7287995845190001,4.44238686733334
"CN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)SC1=S
",4.9510000000000005,0.447914043475,2.2567661245443187
"O=C([O-])C1(CC#Cc2ccccc2)CC1
",0.9583,0.67510024574,2.9469342177050155
"CCS(=O)(=O)N1CCC(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)CC1
",2.70264,0.7768528286480001,2.589321166246572
"CCn1cnnc1-c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
",3.303,0.8569211414010001,2.808413574161904
"COc1ccc([N+](=O)[O-])cc1C[NH+](CC1CC1)C1CCCCC1
",2.7310000000000003,0.617762187576,3.814047577621002
"Cc1ccc(F)c(NC(=O)C[NH+]2CCc3sccc3C2)c1
",1.77532,0.896742506673,3.8628228451976816
"CC[NH2+]Cc1ccccc1Oc1cccc(Br)c1
",3.3247,0.884492906323,2.8213473786546377
"C[C@H]1[NH2+]CC[C@@H]1C(=O)NC[C@@H](c1ccccc1)[NH+](C)C
",-1.0398,0.66511518079,5.024930453713671
"COc1ccnc(N2CC[NH+](Cc3cc4cc(-c5ccccc5OC)ccc4o3)CC2)n1
",2.8121,0.50327437757,3.3405244265203238
"COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OC(=O)c1cccs1
",4.25107,0.394776148274,2.885826780525475
"Fc1cc2c(c(F)c1[C@H]1CCC[NH2+]1)CCCO2
",1.6881,0.8002486517470001,4.461077031095863
"FC(F)(F)c1ccc(O[C@H]2CC[NH+](C[C@@H]3CCCCO3)C2)nc1
",1.7055,0.919536851704,4.489964096630733
"CN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1
",3.8326,0.646669543213,2.9766766932250093
"COc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c([O-])n2)c1
",3.0347,0.56472504384,2.661616332966656
"N/C(=N/OCc1ccc(Br)c(F)c1)C(F)(F)F
",2.9393,0.399760131875,2.720380427994403
"C[C@H]1CCC(=O)[C@H]([C@@H]2CCC[NH2+]2)C1
",0.7175,0.64764224595,4.986800569602219
"COc1cccc(Cn2nc3c(N4CCOCC4)nccn3c2=O)c1
",0.7845,0.7098173566150001,2.3665869579890764
"COc1ccc2c(CN(C)[C@@H](C)Cc3ccccc3OC)cc(=O)oc2c1
",3.8732,0.574334187184,2.6601905712189198
"N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
",3.64578,0.570734383492,2.3649536274339766
"Cn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2
",2.9816,0.751048274334,3.1830868290151764
"COc1c(Cl)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Cl
",1.9079,0.647475046213,3.725368176821375
"COc1cc(C(=O)N(C)[C@@H](C)c2ccccc2F)cc(OC)c1OC
",3.6847,0.777777110698,2.4679744428426087
"Cc1ccc(F)c(NC(=O)c2cc3nc(-c4ccnn4C)cc(-c4ccnn4C)n3n2)c1
",3.23012,0.46501553072,2.865478394974128
"O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
",4.1958,0.448759508961,1.98973202528072
"Cc1cc2n([nH+]1)C[C@@H](C[NH2+]C[C@@H]1CCCN(Cc3ccccc3)C1)CN2
",1.12792,0.8266220439030001,4.6875182597348415
"Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)Nc1nccs1
",3.63224,0.864294787025,3.0991495050291933
"CCN(CC(C)(C)O)c1ccc(N)cc1C(F)F
",2.8036,0.793312738221,2.7850812197726023
"C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OC)C1=O
",3.0474,0.6758816637489999,3.287567863065595
"COC(=O)c1sc2nc(C[NH+](C)[C@@H](C)C3CC3)[nH]c(=O)c2c1C
",0.8928200000000001,0.807492720651,4.150244140550935
"Cc1nc(C2(NC(=O)[C@@H]3Cc4cc(C)c(C)cc4O3)CCCCCC2)no1
",3.66426,0.813169635394,3.246306355434704
"O=C(NCC[C@H](O)C1CC1)[C@H]1CC(=O)N(c2ccccc2)C1
",1.3167,0.841712960817,2.8262954666993405
"O=C(NC(=S)/N=C1\C=CC2=NC([O-])=NC2=C1)c1ccccc1I
",1.3715,0.415189087258,3.772652909068509
"O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1Cc2ccccc2S1
",4.6052,0.704071981426,2.710123543490731
"O=C1C[C@H](C(=O)OCCCOc2ccccc2Cl)c2ccccc2N1
",3.7781,0.610642734542,2.622873537865232
"CCc1ccc(NC(=O)CNc2cc(OC)ccc2NC(C)=O)cc1
",3.2666,0.7101026967640001,1.8752310163964232
"CN(C)C(=O)COc1ccc(NCc2c(Cl)cccc2Cl)cc1
",4.0725,0.8197497448379999,1.9553133306661417
"COc1ccc(C)cc1NCc1nnc2n1CCCCC2
",2.93362,0.930208447863,2.1808839735217043
"O=C(N[C@H]1CCOC1)N1C[C@H](O)[C@H](O)C1
",-1.4777,0.528533703287,3.54041398591736
"C[C@@H](CC(=O)Nc1ccc2c(c1)COC2)c1ccc(F)cc1F
",4.1273,0.8856016319140001,2.7733046190411224
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC(C)C
",2.54482,0.842011302394,2.3984408718749317
"C[C@H](NC(=O)c1ccoc1)C(=O)NCc1ccnc(OC(C)(C)C)c1
",2.2866,0.8392114364579999,2.9290365813434924
"C[C@H]1CCCN(C(=O)N2CCC([C@@H](C)[NH3+])CC2)C1
",1.1807,0.7596939250920001,3.5669630094499087
"CC[C@@H](C)C(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21
",2.3367,0.903415505389,3.3368888147468665
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCc1ccncc1
",2.88632,0.81728687056,2.0397775102895697
"COc1ccc(-c2nnc3c4cnn(-c5ccc(C)c(C)c5)c4ncn23)cc1OC
",3.76424,0.443523143448,2.4505770738830925
"CCCCc1ccc([C@@H](C)[NH2+][C@H]2CCCn3nc(C)nc32)cc1
",3.08862,0.879644730904,3.971726545243017
"CC[C@@H](C(=O)OC)N(C(=O)[C@@H]1C[C@@H]1c1cccnc1)c1ccccc1
",3.1699,0.7484341673299999,3.349452177581989
"COc1ccc(Br)cc1/C=C1\NC(=S)NC1=O
",1.8029,0.650244846134,2.4690852397783623
"CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3OC)[C@H]2C1
",2.83914,0.796892949165,3.730200033249013
"COc1ccc(C2=NO[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1
",3.8457,0.868353697138,2.56643561623128
"Cc1cc(Cl)ccc1S(=O)(=O)N1CCO[C@H](CC(=O)[O-])C1
",0.17792,0.804504512654,3.1358892014729847
"Cc1nc(CC(=O)Nc2c(C)n[nH]c2C)cs1
",1.97266,0.879288580627,2.3735674001711637
"Cc1nc(NC(=O)CCCc2cccs2)sc1-c1nnc([S-])n1C
",3.17572,0.657546754971,3.091574885437982
"N#CC[n+]1ccc2ccccc2c1
",1.65088,0.601319817326,2.76443610628413
"Cc1ccc(C)c(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)c1
",1.91904,0.8735710668440001,3.182916213730328
"COc1ccc(-c2cc(COC(=O)c3ccccc3Br)no2)cc1OC
",4.4783,0.526314288863,2.101112025846197
"C[C@@H](CNC(=O)N[C@H]1CCOc2ccccc21)C[NH+]1CCCCC1
",1.5143,0.772897337192,4.172429266568892
"CC(C)C[C@H](C(=O)NCCc1cccs1)N1C(=O)c2ccccc2C1=O
",3.1177,0.751832642537,2.668665753217581
"COc1ccc(OCC[C@@H](C[NH3+])c2ccccc2F)cc1
",2.6289,0.849036808774,2.857296691351527
"Cc1cc(C)cc(NC(=O)Cc2ccccc2F)c1
",3.62374,0.87051435877,1.6798486532487544
"O=C1Nc2ccc(F)cc2/C1=c1/sc2n(c1=O)CN(c1cccc(C(=O)[O-])c1)CN=2
",-0.3817,0.627075623835,3.2195448019689605
"CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NCC(C)(C)c1cccs1
",3.6779,0.849078431799,3.07178040021442
"C[C@@H](CNC(=O)NNC(=O)Cc1ccc(Cl)cc1)N(C)c1ccccc1
",2.7378,0.677050636954,2.6108381452091525
"C/C(=N\n1c([S-])nnc1-c1ccccc1)c1ccco1
",2.7162,0.5449962533730001,2.9866728245691565
"COc1ccc(CCNC(=O)c2ccccn2)c(OC)c1OC
",2.0799,0.850343705412,1.9858813114353708
"Cn1ncc2c(S[C@@H]3C=CCCC3)ncnc21
",2.5641,0.601843972148,3.561343498913762
"CCc1cc(C(=O)N[C@@H]2CCCC[C@H]2[S@@](=O)CC)sc1C
",3.42852,0.881822960544,3.726351884286801
"Cc1cc(C)cc(NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)c1
",3.23566,0.8880999459700001,1.8769509392269352
"Cc1ccc(C(=O)N2CCc3nc(C4CC[NH+](C(C)C)CC4)[nH]c(=O)c3C2)cc1
",1.44752,0.834784213299,3.470155728275448
"Cc1noc(-c2cccnc2NC[C@H](C)N2CCOC[C@@H]2C)n1
",1.96112,0.907985653874,3.4787426291591004
"CC(C)[C@H](O)[C@H]1CCOC2(CCCCC2)C1
",3.1328,0.77312113977,3.982859437417993
"CC(=O)N1CCN(C(=O)C(=O)NCC2CCN(C(=O)c3ccccn3)CC2)CC1
",-0.2593,0.727324904528,2.335861919645053
"CN(CCn1ccc2ccccc21)S(=O)(=O)NCc1ccccc1
",2.6077,0.7148027546879999,2.1817833056622598
"CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
",1.8724,0.578393323772,2.371309891935427
"O=C(C#Cc1ccccc1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
",3.2396,0.779370413672,2.981277791152252
"COc1ccc(-c2cc(CNC(=O)c3cccn(C)c3=O)no2)cc1
",1.9789,0.7720892304420001,2.1807771300011267
"CC(C)Oc1ccc([C@H](O)[C@H](F)C(=O)[O-])cc1
",0.5952,0.834371408126,3.3707175499139352
"CC(C)[NH2+][C@@H](C)[C@H](C)Cc1ccccn1
",1.6205,0.7876684708239999,3.967516769804124
"COC(=O)c1ccc2c(=O)[nH]c(CC(=O)Nc3ccc(C)cc3)nc2c1
",2.19932,0.703909773078,2.1162271712339447
"C[C@H]1CO[C@H](C)CN1C(=O)CSc1nc2ccccc2o1
",2.5557,0.814118425264,3.1395545885055482
"CC(C)NC(=O)c1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1
",2.2612,0.803185607736,2.5609410001974044
"Cc1csc(C(C)(C)NCc2ccc(Cl)cc2Br)n1
",4.89232,0.803924796913,2.6115347423410853
"COc1ccc(C(=O)C2=C([O-])C(=O)N(CC(=O)[O-])[C@H]2c2ccccc2)cc1
",-0.1743,0.6785805518729999,3.2434376481419958
"Cc1ccccc1CC[C@H]1CCCN(c2nccs2)C1
",4.30072,0.798395880468,2.613178709857081
"N#Cc1cccc(CNC(=O)Nc2ccc3c(c2)OCCCO3)c1
",3.04128,0.898927662261,2.076697419374634
"CNC(=O)c1cccc(N2CC[S@@](=O)C(C)(C)C2)n1
",0.7885,0.8846108476719999,3.5348617777574853
"CC[C@H]1CCC[C@@H](NC(=O)CNC(=O)c2ccoc2C)C1
",2.40282,0.8753322095,2.955768486810632
"CN(C(=O)CC(C)(C)C)c1ccccc1
",3.0856,0.717317965941,1.8978154264962248
"CC[C@H]([NH3+])[C@H](C)c1cc(F)cc(F)c1
",2.0888,0.776657911051,3.826032260626224
"CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccc(C)s3)ccc21
",2.76632,0.928151771669,2.3720893092674618
"COC1CCN(C(=O)N[C@@H]2c3cccc(F)c3CC[C@@H]2C)CC1
",3.2695,0.893407155492,3.342152161165555
"C[C@H](CNC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C)Oc1ccccc1F
",1.1575,0.856932687484,4.499210851951778
"COc1cc(COC(=O)[C@H]2CCCN(C(N)=O)C2)ccc1C
",1.83752,0.866286796215,2.503519492418853
"Cc1ccc(C)c(Nc2ncnc(NNC(=O)COc3ccccc3)c2N)c1
",2.9413400000000003,0.463136070916,2.2088558138934324
"CC[C@@H](C)NC(=O)C1CCN(c2cncnc2N2CCOCC2)CC1
",1.4443,0.8779764183159999,2.8164581532498474
"Cc1cc(NC(=O)CN(C)C(=O)c2ccc(C3CCCCC3)cc2)no1
",3.74142,0.8607689656919999,2.1716787618129327
"COc1ccccc1[C@H](NC(=O)N[C@H](C)c1ccc(C(C)C)cc1)c1nccn1C
",4.7019,0.57098612398,2.9742886271851963
"OC1(c2cccnc2)CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
",1.7391,0.74457806926,2.4649033717698607
"O=C(NNc1ccccc1)N[C@@H]1CCCC[C@H]1OC1CCCC1
",3.5831,0.709445815607,3.0459653564318288
"COc1ccc(/C=C/C(=O)C(C)(C)Br)cc1
",3.451,0.611368459137,2.254740961931516
"CC(C)[NH+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO
",0.6689,0.699987992112,4.28969203702594
"CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(Cl)cc2)cc1
",3.3947,0.412877905142,2.4845678962420905
"COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3c2c(=O)n(C)c(=O)n3C)c1[O-]
",2.14662,0.4315360549,3.1847050054664954
"CC[C@H](C)[C@H](C)[NH2+]CCn1c(=O)[nH]c2ccccc21
",1.3276,0.8194807200319999,3.9080142221929615
"Cn1c(C[NH+]2CCCCC2)nnc1[C@H]1CCCN(Cc2ccc[nH+]c2N)C1
",0.1598,0.8050284575839999,4.763581710459425
"COc1ccc(-n2ccnc(SCc3cccc(F)c3)c2=O)cc1
",3.6725,0.645792622153,2.092947185260922
"CCc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)sc1C
",3.84522,0.883799682982,3.2761272685668934
"C[C@H]1CN(Cc2ccccc2CNC(=O)[C@H]2COc3ccccc3C2)C[C@@H](C)O1
",3.1633,0.8345391341680001,3.207691393030272
"CC1(C)C[C@](O)([C@@H]2CCCc3ccc[nH+]c32)C(C)(C)O1
",2.6292,0.853869871496,4.8551628473809005
"CCSc1nnc(NC(=O)CCc2c[nH]c3ccccc23)s1
",3.7027,0.518351621127,2.1933457129559883
"Cc1nc(CN2CC(c3nc(-c4ncccn4)no3)C2)cs1
",1.89092,0.7315703490340001,2.6185675879559884
"CN1C(=O)[C@H](CC(=O)Nc2ccccc2)N(CCCc2ccccc2)C1=S
",3.0755,0.7401706776800001,2.5644426191709666
"CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
",2.5313,0.7049759642919999,3.085180400360846
"CN(Cc1ccsc1)c1ccc(N)c(N)[nH+]1
",1.3630000000000002,0.8528189290449999,3.735234629194487
"CC(C)c1cccc2c1OCC[C@H]2[NH2+]CC(C)(C)C[C@@H](C)O
",2.9941,0.839811440433,4.326987402183213
"Cc1cc(C)c(O)c(C(=O)N(C[C@H](O)c2ccccc2)C2CC2)c1
",3.34724,0.869646254554,2.650700210573712
"CCc1nn(C)cc1C[NH2+][C@@H]1CCC[C@@H]1CO
",0.2069,0.789303082762,4.561166203760089
"CCOC(=O)c1cc2occc2n1CC(=O)NC1CCC(C)CC1
",3.1059,0.8430844978350001,2.4615361976551764
"C[C@H](c1ccncc1)[C@@H](Br)c1ccc(Cl)s1
",5.0362,0.6934747333239999,3.3387471357294025
"O=C(CSc1ccc(-c2cccnc2)nn1)Nc1nc2ccccc2s1
",3.8791,0.512992396971,2.243534784168956
"CCS(=O)(=O)NCCN1CCOC[C@H]1C#N
",-0.8499200000000001,0.716412244868,3.4290802175963613
"CO[C@@H]1CCCN(C(=O)N[C@@H](c2nc(C)cs2)C2CC2)C1
",2.72302,0.925664495773,3.341703037006201
"CC(C)c1ccc(-c2nc(C(=O)Nc3ccc(C(=O)NC4CC4)cc3)cs2)cc1
",5.078,0.576607371175,2.0121439083880173
"C[C@@H](CO)C[NH2+][C@@H]1CCO[C@]2(CCOC2)C1
",-0.4837,0.7122837446860001,5.549016550982662
"O=C(C1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)CC1)N1CCCCCC1
",0.454,0.60849875664,3.438587899899959
"Cc1ccc2[nH]cc(CCC(=O)Nc3ccc(-c4nc(C)n[nH]4)cc3)c2c1
",4.14114,0.481180280986,2.4042383878735247
"COc1cc(CN2CC[NH+](Cc3ccco3)CC2)cc(OC)c1O
",0.9031,0.835100309584,3.363416081581992
"COc1sc(CN2CCC([NH+](C)C)CC2)cc1Br
",1.6281,0.909140761703,3.9189831182996073
"CCc1nc(CNc2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)no1
",3.9318,0.861721852264,2.5485837571138195
"C[C@H](CSC(C)(C)C)[NH2+][C@H]1CCCCC[C@@H]1CO
",2.4112,0.755628612709,4.564964111001747
"CCOc1ccc(/C=N/NC(=O)c2nonc2C)cc1OC
",1.54922,0.647790779239,2.3087727368393622
"Cc1ccc(C(=O)/N=c2/sccn2C)c(C)c1
",2.44454,0.760462296623,2.3556292659649434
"O=C1S/C(=C/c2cccn2-c2ccccc2F)C(=O)N1c1ccccc1
",4.8573,0.596497222838,2.3035427202328904
"COc1cc(CNC[C@@H](C)c2cccs2)cc(Br)c1O
",4.1181,0.78725195447,2.813339195981128
"Cc1c2c(c(N)c3c(=O)n(-c4ccccc4)ncc13)C(=O)c1ccccc1C2=O
",3.05172,0.445246501257,2.4750073230221634
"CC(C)CC[NH+]1CCC(CNC(=O)Nc2cccc([S@@](C)=O)c2)CC1
",1.8865,0.694308448343,4.058320460942155
"Cn1cnc(CNC(=O)N[C@@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)n1
",0.29600000000000004,0.7599593705850001,4.4970283123445745
"CC(C)[NH+]1C[C@H](C)[C@@H](N[C@@H](CO)c2ccc(Cl)c(F)c2)C1
",1.4137,0.77637088092,4.687848241820504
"CC(=O)Nc1cccc(NC(=O)[C@@H]2C[C@H]2C)c1C
",2.54792,0.8590567135799999,2.5661256248345232
"CC[C@H](NC(=O)c1cccc(NC(=O)OC)c1)c1cccc([N+](=O)[O-])c1
",3.6542,0.589303731733,2.4657440988445583
"C[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)C1
",2.2594,0.8896240098520001,4.078950588996399
"CSc1nc(Cl)cc(N(C)C[C@@H]2CCCC[NH2+]2)n1
",1.404,0.522013355126,4.346818949399962
"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C
",3.1628,0.812548423783,2.957097398437025
"COC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)NC2CCCCC2)c1C
",4.719519999999998,0.334740297547,2.348164889249084
"CS[C@@H](C)C[NH2+][C@H](C)c1ccc(N(C)C)cc1
",2.1285,0.840893627271,4.111351195398885
"O=C(/C=C/c1ccc(Br)s1)Nc1ccc2c(c1)COC2
",4.1927,0.81001040376,2.513100941280032
"COc1ccc(NC(=O)CSc2nccc(N3CCCC3)n2)cc1OC
",2.8248,0.585768700665,2.0898245663867367
"[NH3+][C@@H](Cc1cccc(F)c1)[C@H]1CCO[C@]2(CCOC2)C1
",1.5644,0.921488322907,4.608005379502297
"COC(=O)c1[nH]c(C)c(CN(C)C(=O)c2ccc(F)cc2Cl)c1C
",3.48284,0.83784854988,2.3136479482207872
"COc1cc(C)c(NC(=O)CCC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)cc1OC
",3.66402,0.7480640837970001,3.600768180057845
"COc1ccccc1CC(=O)Nc1c2c(nc3ccccc13)CCCC2
",4.3034,0.7343843507350001,2.0715284773179103
"COc1ccc(C[C@@H](C)CNC(=O)c2cnn(C)c2-n2cccc2)cc1
",2.8280000000000003,0.706346196424,2.79473359988406
"O=C([C@@H](O)c1ccccc1)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
",3.3456,0.8633789386040001,2.824539604033337
"COc1ccc(CNC(=O)C2CCN(c3ccc(=O)n(-c4cccc(F)c4)n3)CC2)c(OC)c1
",2.9216,0.571430021193,2.3454837093936742
"CCOCc1nc(-c2ccccc2Br)c(C)s1
",4.41752,0.797966437681,2.3194790818405564
"[NH3+][C@H](c1ccc(Cl)c2ccccc12)[C@H]1CCCCO1
",3.3453,0.8806982944299999,3.4374515199895046
"Cc1nn(C)c(C)c1[C@@H](C)N(C)CC(C)(C)C[NH3+]
",1.29784,0.869383959629,3.9560613062758234
"C[C@H](NC(=O)CCOc1cccc(Br)c1)[C@H]1CCCO1
",2.9017,0.8576422372079999,2.872429435529595
"C=CCNC(=O)[C@@H](C)S(=O)(=O)Cc1ccc(-n2nc(C)cc2C)cc1
",2.09464,0.769055234841,2.8912452573222467
"CC[C@@H](CO)[NH+]1CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1
",1.1897,0.566256831363,3.961721125871585
"Cc1ccccc1CCNC(=O)C[NH+]1C[C@H](C)S[C@H](C)C1
",1.06242,0.864381154333,4.369925120810652
"COc1ccc(-n2ccc(CNC(=O)C(=O)Nc3cc(C(C)(C)C)on3)n2)cc1
",2.4213,0.639802387777,2.528196545452849
"C[C@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1nc(C(C)(C)C)no1
",3.1661,0.8978396201729999,3.6119561486420424
"C1CCc2[nH+]c([C@H]3CCC[NH2+]3)[nH]c2C1
",0.1059,0.652640865228,5.734175964303804
"CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(C(F)(F)F)nc2N1
",4.7495400000000005,0.399900911398,3.2978603420024233
"C[C@H](CCc1cccc(F)c1)/C([O-])=N/S(=O)(=O)C1CCCCC1
",2.8157,0.586584993404,3.4594755362008844
"CC[C@@H](C)C[C@@H](C)NC(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1
",3.3608,0.620068684614,3.1696039744458133
"Cc1cccc(S(=O)(=O)NC[C@H](O)C2CCCCC2)c1
",2.2145200000000003,0.8778514281029999,2.537649910266841
"CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1cccs1
",4.0934,0.756446479599,2.7909059897026065
"CCC[NH2+][C@@H](CSC)Cc1nc2ccccc2s1
",2.5438,0.8434164512829999,3.905058141881687
"C[C@H](CCCO)NC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
",1.7813,0.745353505357,2.9912764701116163
"Cc1cc(=O)oc2c3c(ccc12)OCN([C@@H]1CCCc2ccccc21)C3
",4.33092,0.588972587363,3.0392868113951654
"COC(=O)[C@H](O)c1cc(C)cc(F)c1
",1.3405200000000002,0.737277741615,2.6176755485033887
"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](F)[C@@H]1O
",-2.2442,0.39009276934,4.039040315040774
"Cc1cccc(-n2c(C)cc(/C=N/NC(=O)COc3ccccc3C)c2C)c1
",4.24008,0.496644275027,2.1490794044484467
"CC(C)C[C@H](NS(=O)(=O)c1c(F)cccc1F)c1cccs1
",4.092,0.824917926069,2.8002441204138084
"COc1cccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccn4)c32)c1
",2.69848,0.751718750531,3.2369553296137905
"Cc1nc2cc(Cl)ccc2n1CC[NH+]1CCOCC1
",0.91322,0.9199973028,3.6665004120559863
"CCCCN(C)C(=O)NCCOc1ccccc1C
",2.8153200000000003,0.7643331940449999,1.8877813092719773
"Cc1noc(CCC(=O)OCc2cccc(F)c2)n1
",2.19312,0.776689085618,2.056730994806569
"CCSc1nc(CC(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)NC)cs1
",-0.245,0.754076905534,3.9947298139697387
"COC[C@@H]1CCC[NH+]1CC1=Cc2ccccc2OC1
",1.1561,0.888697475068,4.587882768740753
"CC(C)COCCNC(=O)Cc1ccc(Br)s1
",2.8419,0.779161183108,2.2798878584363003
"Cc1cc(C[NH+]2CCN([C@H](C)C(=O)N3c4ccccc4C[C@H]3C)CC2)no1
",1.04982,0.8873232262180001,4.20816678006125
"COC(=O)c1cc(CN2C[C@H](c3ccccc3)OCC2(C)C)c[nH]1
",3.1534,0.864038845203,3.178126372646933
"COc1ccccc1[C@@H](CNC(=O)Nc1ccc(C)c(NC(C)=O)c1)[NH+]1CCCC1
",2.50352,0.564252775744,3.5852257914403545
"O[C@H](Cc1cc(F)ccc1Br)C1([NH+]2CCCC2)CCCC1
",2.4831,0.849693241365,4.367930537505375
"O=C(/C=C(/[O-])c1ccco1)c1ccc(Cl)s1
",2.5786,0.478784687131,3.091705398425256
"CCOc1ccc(CC(=O)NCc2cccc(OC)c2)cc1
",2.9528,0.846821583598,1.5861805000438984
"O=C(Nc1sccc1C(=O)[O-])c1cc2c(F)cccc2s1
",2.7177,0.8026621687559999,2.7010003349041387
"CCOc1ncnc(N2CCN(c3cccc[nH+]3)CC2)c1[N+](=O)[O-]
",0.9242,0.6020951817979999,3.3605425029866733
"Cc1ccc(C(=O)N[C@@H](C)c2ccc(-c3cncnc3)cc2)cn1
",3.33802,0.7862242937720001,2.5128181491568693
"C[C@@H]([NH2+][C@H]1CCC[C@H](S(C)(=O)=O)C1)c1ccco1
",1.2598,0.907698750815,4.593473567830632
"CCC[C@@H]1CN(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)CCO1
",4.0876,0.802108258081,2.8619892725176204
"C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br
",4.2752,0.464917058085,2.4320009558151128
"O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(F)cc1
",3.3288,0.824452116321,2.4675175702296297
"CCCn1nc(C)c(CN2CCc3c(F)ccc(F)c3C2)c1C
",3.74644,0.83089924467,2.5167121287430643
"COc1cccc(NC(=O)N2CC[NH+](Cc3nnnn3-c3cccc(F)c3)CC2)c1OC
",0.7512,0.5946284613939999,3.325429300924366
"C[C@@H](OC(=O)C1CCC1)C(=O)Nc1ccccc1-c1ccccc1
",4.0239,0.815158479268,2.211098770836978
"Cc1ccc([C@@H](C)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C
",2.32534,0.893947814923,2.6926244347058805
"c1ccc(-c2cnc(CN[C@H]3CCOc4ccccc43)s2)cc1
",4.4235,0.738599915827,2.6995371582744627
"O=C(c1cc(Cl)cc2cccnc12)N1CC[C@H](Nc2ccccc2)C1
",4.2148,0.737662955854,2.5410407138399407
"COc1ccc(C#CC[NH3+])cc1CSC[C@@H](C)CO
",1.1502,0.778406151487,3.5937186327312487
"O=C(Cc1c(F)cccc1F)N1CCN(c2ccc(Cl)cn2)CC1
",2.9045,0.845707780476,2.095777826614452
"Cc1nc(S(=O)(=O)Cc2ncoc2C(C)C)n(CC(C)C)c1C
",3.2412400000000003,0.7942483978880001,3.2044386380431904
"CNC(=O)CC1CCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1
",1.9197,0.909498926985,2.1513512361766427
"C[C@H]1C[C@H](N)C[NH+](Cc2nnc(-c3cccs3)o2)C1
",0.5501,0.877459151483,4.787872707740856
"CC(=O)c1ccc(-c2ccc(/C=C(/C#N)[C@@H]3N=C4C=C(C)C=C[C@@H]4N3)o2)cc1
",4.31118,0.6166547059749999,4.182493512736041
"C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(C#N)nc1
",2.83168,0.6330603267029999,2.466070720232892
"O=C(C1CCCCC1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1
",2.9730000000000003,0.669598935793,2.242602034759249
"CC(C)c1ccc(-c2noc(CSc3nncs3)n2)cc1
",4.0038,0.63896987607,2.3897475296377184
"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)[O-])cc1
",-0.7569,0.774935665533,2.4167999840685326
"C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1
",5.47,0.428177380395,3.8558241009013687
"CC[C@@H](C)NC(=O)C(=O)Nc1ccc(OCC(C)C)cc1
",2.5746,0.790032947986,2.3282746265742014
"C[NH2+][C@@H](COC)CSC1CCCC1
",0.8704,0.705343441075,4.255629723215087
"CCNc1nc(C)nc2oc(C)c(C(=O)OCC)c12
",2.44814,0.853294126717,2.5142069316901985
"CC1=CC2=NC(=O)/C(=C/c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=N)N2O1
",3.86867,0.6219221176049999,2.9576783677061105
"CCC(=O)N1CCC([NH2+]Cc2cc3ccccc3[nH]2)CC1
",1.6323,0.889230652429,3.2317457641900518
"Cc1ccc([C@@H](C)NC[C@@H](O)c2cccc(OC(F)F)c2)cc1F
",4.11972,0.767013869316,2.9036951007347263
"CNC(=O)c1ccc(CSCC2CCOCC2)cc1
",2.7060000000000004,0.896268482544,2.156197195272769
"O=C([C@H]1CCC[NH+]1[C@H]1CCC[C@@H](C2CC2)C1)N1CCOCC1
",0.8613,0.8521525740960001,4.724270767036629
"CC[NH2+]Cc1ccccc1N1c2ccccc2C[C@@H]1C
",2.8526,0.8961082335160001,3.4211398212179587
"CSCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)[O-]
",0.28402,0.7982771910969999,3.077379098531405
"CC(=O)Nc1nc(C(=O)N[C@H](C)c2ccccn2)cs1
",1.9875,0.906290674423,2.5909650201569505
"CCC[C@H](C[NH3+])N1CCC(OC)CC1
",0.5078,0.717877193656,3.5794889820552847
"CC1CC[NH+]([C@@H](CNCc2ccc([S@@](C)=O)cc2)c2cccs2)CC1
",2.6312,0.775167243767,4.351496050403867
"CCc1cccc(C)c1NC(=S)NNC(=O)[C@H]1C[C@H]1C
",2.5310200000000003,0.590604374522,2.9438734301314824
"Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H]([NH2+]Cc5ccco5)C4=O)cc3)sc2c1
",3.26022,0.496430801048,3.5026004458326154
"O=c1[nH]nc2c(N3CCC[C@H]([NH2+]C4CCOCC4)C3)nccn12
",-0.8712,0.803773138826,4.2267265543004315
"C[C@H]1CCC[C@@H](C)[NH+]1CCOc1ccc(CC#N)cc1
",1.97728,0.895247930311,4.32752679552975
"CCCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1
",4.6765,0.571769313462,2.2615712655284788
"Cc1ccc(Cl)c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1
",3.71422,0.880749445437,1.8446841264175264
"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccncc1
",2.3194,0.51885635165,1.998620543509093
"CS(=O)(=O)CCNC(=O)c1ccncc1C#CCCO
",-0.4101,0.747083334859,2.5662936974893387
"CC(C)(Br)C(=O)Nc1nc2c(F)cc(Br)cc2s1
",4.3099,0.737611452243,2.6591365798380693
"c1coc(C[NH2+][C@@H]2CCO[C@@]3(CCOC3)C2)c1
",0.6811,0.8571018558779999,5.093073290516552
"COC(=O)c1cc(Br)cc(OC(=O)Cn2cccn2)c1
",2.0378,0.632732822007,2.3066223887980306
"CC[C@@H](C)[C@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)[O-]
",1.1782,0.831724284013,3.137175522571482
"N#Cc1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCC2
",1.58608,0.864764931616,2.39874817108254
"CCn1cnnc1CN[C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.5577,0.8621658892630001,3.0108709688931916
"Cc1sc(C(=O)OCCn2cncn2)cc1-c1ccc(F)cc1
",3.31112,0.661270259629,2.3872796331136943
"CCN(C(=O)c1cnc(-c2ccccc2)s1)c1ccc(F)cc1
",4.6159,0.669929512615,2.092702710036772
"COc1cc(OC)cc([C@H](N[C@@H](C)c2cnc(C)s2)c2[nH+]ccn2C)c1
",3.06152,0.683265163369,4.2380620802978415
"C[NH+](CC1CCCC1)[C@H]1CC[C@H](O)C1
",0.6047,0.694776820935,4.776428265992394
"C[C@@H](CNC(=O)N(C)C[C@@H]1CCCO1)Sc1ccccc1
",2.9876,0.8132328739200001,3.0621753577363178
"O=C([O-])C1CN(c2cnccn2)C1
",-1.3373,0.59225134213,2.9438320577011337
"CC[NH+]1CCC(N(C)C(=O)c2cc(C)cc(Br)c2O)CC1
",1.60232,0.8719784213609999,3.722696252011117
"COC[C@@H](NC(=O)Nc1ccccc1OC)c1ccc(F)c(F)c1
",3.4826,0.8302264640070001,2.4556780103858404
"O=C(CC1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc(Cl)cc1
",3.5087,0.771046856026,2.1123442503784204
"N#C[C@H](NC(=O)[C@H]1CC12CCOCC2)c1ccc(Cl)cc1
",2.83758,0.927186204783,3.809318428655677
"Cc1cnc(CCNC(=O)CN(C)c2ccccc2)s1
",2.24662,0.8889500629000001,2.26018381158577
"O=C(C[C@@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O)Nc1ccccc1
",4.7852,0.268593691354,3.2636767787269902
"Cc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1
",1.94772,0.815291669873,2.4229623154984594
"CC(C)Cn1ncnc1C[NH+]1CC[C@H](C(=O)[O-])[C@@H]1C
",-1.5227,0.7436582445919999,5.191425203706429
"COc1ccc(S(=O)(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1
",0.6438,0.6736729648950001,2.2924657971559697
"C/[NH+]=C(/NCc1cccc(C)c1)NCc1ccc(-n2ccnc2)c(F)c1
",1.26562,0.48433823876,2.926820874079045
"C[C@@H]([NH2+][C@H](CO)c1cc(F)c(F)c(F)c1)c1ccc2c(c1)CCC2
",2.9506,0.802005936411,3.9381343346351536
"Cc1ncsc1Cn1c(SCC(=O)[O-])nc2cnccc21
",1.0865200000000002,0.66324482779,3.0595843896629384
"CCCc1nc(CS(=O)(=O)CC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cs1
",2.9513,0.790803661208,3.5348899947797854
"Cc1cccc2[nH+]c(CNc3ccccc3C(=O)NCC(F)(F)F)cn12
",2.96602,0.725181014622,3.267940764490005
"CCN(C[C@@H]1CCOC1)C(=O)/C=C(/C)c1ccccc1OC
",2.9835,0.750832788327,2.8869179913815497
"Cc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
",3.83402,0.595574967059,2.747135909888989
"COCCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S
",2.27989,0.789175389366,2.284794983920678
"CC(C)COC1CCN(C(=O)CCc2ccccc2F)CC1
",3.4219,0.789214800553,2.0868233571867574
"Cc1cccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nnnn32)c1
",3.89032,0.7194605307199999,3.442789409244688
"Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)cc3N2)cc1
",5.15742,0.49956177792,3.8007374607255775
"CCn1cc(C(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)c(C)n1
",3.77782,0.8981729829530001,3.4399939164768982
"Cc1nc2c(c(C)c1CCC(=O)N1C[C@@H](C)c3ccccc31)c(=O)[nH]n2C
",2.9613400000000003,0.769238194077,3.256949648141996
"CC[NH2+][C@@H](c1ccc(F)c(C)c1)[C@H]1COc2ccccc21
",2.93472,0.910285298809,3.844596126967087
"Nc1ccc(F)cc1NC(=O)CN1CCCCCC1=O
",1.749,0.8338402110609999,2.01888447671012
"O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)[C@@H]1CCCO1
",1.467,0.7967195014540001,3.6301660361297405
"Cc1cc(CN(C)C(=O)NC2CC[NH+](CC3CCCCC3)CC2)no1
",1.75202,0.8576637516519999,3.609582005407411
"O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccccc1F
",3.292,0.80639004915,2.0210887410229117
"CC1CCC(NC(=O)C(=O)Nc2ccc3nc(C(C)C)sc3c2)CC1
",4.0531,0.782542856092,2.329843763649169
"CN(CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H]1CCS(=O)(=O)C1
",2.0313,0.858831933418,4.363638707885077
"C[C@H](Cn1cncn1)NC(=O)c1cnoc1-c1ccccc1
",1.7516,0.780901871975,2.91287666849073
"C[C@@H]1Oc2c(cccc2C(=O)N(Cc2cccs2)Cc2cccs2)NC1=O
",4.3716,0.664861294793,3.0461911629348943
"CCc1cc(C[C@@H](O)c2ccc(Cl)cn2)n(CC)n1
",2.7899,0.909974776436,3.0366330013814657
"Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)N4CCN(C5CCCCC5)CC4)C3)sc2n1
",2.15272,0.7248269882780001,3.0793452360602167
"COc1ccc(CNC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1
",3.8377,0.706755136677,2.426988915912201
"CC[C@@H](C)[C@@H](C)[NH2+][C@@H]1CCCc2cccnc21
",2.457,0.849827091542,4.33433330060235
"Cc1cc(C[NH+]2CCN(c3ccccc3F)CC2)cs1
",2.10072,0.913532149983,3.5739359545426312
"Cc1nc2nc(SCc3nc(Cc4ccccc4)no3)nn2c(C)c1C
",3.31566,0.492221618305,2.546740258694429
"C[NH2+][C@@H](C)[C@H](C)[NH+](C)C1CCC(C)(C)CC1
",0.4401,0.7114363565340001,5.6890403314727624
"Cc1ccc(-c2cccc(C(=O)N3CCOC[C@@](O)(C[NH+]4CCCC4)C3)c2)o1
",1.13722,0.838939717297,3.9260576241290304
"COC(=O)[C@H](C)NC(=O)[C@@H]1COc2ccc(F)cc2C1
",1.0545,0.85268797098,2.8653169732550268
"CCOC(=O)N1CC[NH+]([C@@H]2CC(=O)N(c3ccc(O)cc3)C2=O)CC1
",-0.6189,0.740711352723,3.8662169444586385
"C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
",4.3168,0.829141713057,2.4957582631399564
"CC(C)c1nc([N-]S(=O)(=O)c2cccnc2)n(C)n1
",1.7276,0.856512904141,3.5375229080215584
"CC[C@H](C)Oc1cccc(NC(=O)N(C)[C@H](C)CSC)c1
",4.0791,0.7942646121670001,3.141510297007572
"COc1cc(OC)c(OC)cc1/C=C/C(=O)Nc1c(C)cccc1Cl
",4.32612,0.7456742875,2.0732606007251384
"COc1ccc(C(=O)NNc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1
",2.90584,0.580011801322,2.4309268055467768
"O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)c1occc1-c1ccccc1
",3.7613,0.475431824841,2.6981912528158034
"Cc1ccc2oc3ccc(C)c4cc(C)[o+]c-4c3c2c1
",5.49016,0.3804228513090001,2.944701220492652
"COc1ccc(Nc2cc(C(=O)[O-])ccn2)cc1
",1.1973,0.883512132419,2.2969439327792447
"C[C@@H](O)[C@@H](C)SCc1ccc(F)c2cccnc12
",3.3764,0.901936547619,3.2971374709883703
"CC(=O)N(C)c1ccc(NCc2coc3ccccc23)cc1
",4.0276,0.761558214692,2.141677203340602
"Cc1sc(Br)cc1S(=O)(=O)N1CCO[C@@H](C#N)C1
",1.7321,0.819992831127,3.474871401149892
"CSc1nnc(C)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1
",4.66942,0.427035882652,2.6943933813554075
"CC(C)c1ccc(OCCNC(=O)Nc2cccnc2)cc1
",3.4055,0.787388842738,1.8466837967471952
"CC(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccccc3)S2)cc1
",3.9742,0.631679523562,3.1377504609421547
"C[C@H]1CCN(C(=O)C(=O)Nc2ccc3c(c2)C[NH+](C)C3)C[C@H]1O
",-0.6173,0.6299977871679999,4.377802645581782
"O=C(CC1(C(=O)[O-])CCCCC1)Nc1ccc(N2CCOC2=O)cc1
",1.6722,0.882256667746,2.702180380271983
"Cc1noc(C)c1CC(=O)N1CCCN(C(=O)CCc2ccccc2)CC1
",2.5276400000000003,0.810981230929,2.106294793006853
"CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCO[C@@H](C)C1
",1.2813,0.91823655462,2.965764827232338
"C[C@H]1Cc2ccccc2N1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
",1.8078,0.674933941076,2.7012200378053053
"C[C@@H]1C[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1[N-]S(C)(=O)=O
",3.2647,0.902070845323,3.9173058232358446
"Cc1cc(C#N)ccc1Oc1ccc2nnnn2n1
",1.4917,0.692725371043,2.6079871253426994
"CCCc1[nH]nc(C(=O)N[C@H](C)c2cccc(N3CCCC3)c2)c1[N+](=O)[O-]
",3.3616,0.56268266879,2.9540059558343037
"N#Cc1cccc(C[NH2+]Cc2cc(Br)ccc2F)c1
",2.72348,0.919954077516,3.112010481986056
"c1cc2c(cn1)[C@@H]1C[NH2+]C[C@H]1C2
",-0.0855,0.583393032693,4.901870991019679
"CC(C)[NH+](C)CC(=O)NC[C@H](C)[NH+](C)C1CC1
",-1.9087,0.509486285825,5.791695800602351
"Cc1cccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1
",4.25602,0.8134119655159999,2.2278143822695
"Cc1c(Cl)ccc2c(Cl)ccnc12
",3.85002,0.625306412634,2.005870519239595
"C/C=C/CS(=O)(=O)Cc1cc(C)no1
",1.47392,0.720592463902,3.105451840752867
"COc1ccc([C@@H]2CC(=O)c3cnc(Nc4ccc(C)cc4)nc3C2)c(OC)c1
",4.45852,0.664532391558,2.7494934790022145
"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)nc1C
",3.61582,0.393737074993,3.1886906928179
"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(OC(F)(F)F)c1
",3.6087,0.7877780475689999,2.974475983514236
"C[C@H](C(=O)c1ccc(Br)cc1)N1CC[NH+]2CCCC[C@@H]2C1
",1.7733,0.84527941594,4.442738993040117
"Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cccc1[N+](=O)[O-]
",2.92872,0.529467325981,2.2573991943185785
"NC(=O)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)cc1
",2.0396,0.922264631278,1.8610940183101548
"Cc1[nH]c2ccc(C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cc2c1C
",1.58014,0.798941006549,3.887428196634662
"CC(C)n1cncc1[C@@H](O)[C@H](C)C(=O)[O-]
",-0.1166,0.776348283468,4.141114027705698
"Cc1nn(C(F)F)c(C)c1CC(=O)N[C@@H](Cc1ccccc1)C1CC1
",3.57504,0.811816003027,2.924160327162891
"CN(C)c1cccc(C(=O)F)c1
",1.8623,0.630512907555,2.1896482921770684
"CC(C)c1[nH+]ccn1CC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",3.5453,0.7309134428309999,3.21026129091641
"Cc1cc(Br)ccc1CNC(=O)[C@@H](C)Sc1ccccn1
",3.94952,0.7883966351080001,2.5461691163841227
"CCOc1cccc([C@@H]2NC(=O)c3n[nH]c(C)c3N2)c1
",1.97092,0.802168152076,3.149925748901888
"CCCc1cc(C(=O)NCc2ccncc2)n(C)n1
",1.6976,0.894665208417,2.1883771486527213
"Cc1ccc(OC(F)F)c(C(=O)COC(=O)c2c[nH]c3ccccc23)c1
",4.11742,0.510912288749,2.177717371444693
"Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1
",1.11382,0.915145152597,2.7458479420456854
"C[C@H]1C[C@H](C)C[NH+](CC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)C1
",3.2538,0.777515669488,3.956525086156846
"Cc1cnn(C[C@H]2CCCN2c2nc(N(C)C)cc(C)[nH+]2)c1
",1.44404,0.866078555845,4.0926075695453195
"Cc1ccc(C)c(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)c1
",3.89854,0.726334878198,2.719714436041606
"C[C@@H]1C[NH2+][C@@](C)(C2CC2)CN1[C@@H]1CCCCC1(C)C
",2.3914,0.812863447901,4.881907748085128
"CCC[NH2+][C@@H](c1ccc(F)cc1C)[C@H]1CSCCS1
",2.99722,0.890659679177,4.547134783392768
"Cc1ccc2c(c1)CCN2C(=O)COc1ccc2ccc(=O)oc2c1
",3.06952,0.682120591972,2.2068204669458726
"COC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N(C)C)oc1C
",0.60302,0.846798959233,3.002504665127363
"Cc1ccccc1[C@H](CC(=O)NCCc1cnccn1)c1ccccc1
",3.66592,0.6916859457119999,2.558723248642128
"COc1cc(N)c(C)c(Br)c1
",2.34832,0.73169188558,2.1947085591089
"Cc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)o1
",2.6465400000000003,0.819004417676,3.8991471866035337
"CC[C@@H](NC(=O)NCCS(=O)(=O)C(C)(C)C)c1ccc(C)c(F)c1
",3.0977200000000003,0.8101133805349999,2.8782655452390475
"Cc1ccc(CN(C(=O)Nc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
",3.21622,0.898515467359,2.4578958022205946
"Cn1nc(N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)ccc1=O
",1.0418,0.8775281076639999,2.7786710445916984
"CCOc1ncccc1C(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C
",3.7687,0.8134121184149999,2.7708132485415953
"Cc1nc(CN2CCN([C@H](C)c3nnnn3-c3ccccc3)CC2)cs1
",2.30602,0.688771334551,2.8458050300186475
"COCCn1ccc2ccc(NC(=O)N[C@@H]3CCCC[C@H]3OC)cc21
",3.3668,0.827516428307,3.0609383580961746
"COc1ccc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1
",4.3395800000000015,0.7836862267820001,2.4000998150470405
"Cc1ccc(F)c(NC(=O)c2cccc(CS(C)(=O)=O)c2)c1
",2.93102,0.933141991583,1.842203357186756
"O=C1CCc2cc(OCC[NH+]3CCC[C@H]4CCC[C@@H]43)ccc2N1
",1.7975,0.895895711453,4.444651570921146
"Cc1ccc(CNC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)c(OCC2CC2)c1
",2.90292,0.836011282506,4.181569378785058
"C#CCNC(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1
",1.4257,0.8629991348,2.8398626979508546
"COc1ccc(NC(=O)C(=O)NCc2ccccc2C[NH+](C)C)cn1
",-0.0104,0.6629613080569999,2.9031595878249945
"CCOc1ncccc1CNC(=O)C(=O)Nc1ccccc1
",1.7352,0.8303594441600001,1.8877585220219224
"Cc1cscc1C(=O)NC[C@H]1CCC[C@H]1CO
",2.19492,0.866485950843,3.3575748576062434
"COc1ccccc1C(=O)COc1ccc([N+](=O)[O-])cc1Cl
",3.5185,0.451232508448,1.8498191957743997
"COc1cc(Cn2cc(C(=O)[O-])c(=O)[nH]c2=O)ccn1
",-1.648,0.758150444419,2.7849546765103192
"Cc1cc(C)c([S@@](=O)Nc2ccccc2-c2nc3ccccc3[nH]c2=O)c(C)c1
",4.65006,0.497708865617,3.0608340337163824
"O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1F
",3.8516,0.639880089665,1.9716867754318947
"CCOc1c(Br)cc(CNc2cccc(C(=O)[O-])c2C)cc1OC
",3.14042,0.7722856342319999,2.459126510283724
"COC(=O)c1ccc(/C=N/n2c([S-])nnc2C(F)(F)F)cc1
",1.8715,0.491539257775,3.015064895648295
"CC(C)CCNC(=O)[C@@]1(C)Cn2nc(C(=O)N[C@@H](C)c3ccccc3)cc2C(=O)N1C
",2.3807,0.712284897426,3.310418382083016
"O=C([O-])CCc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
",3.4058,0.451887318767,2.573235057267833
"O=C(C1CC1)N1CCc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1
",2.6903,0.609216889644,2.1980548819407684
"C[C@@H]1CC(C(=O)NNC(=O)[C@@H]2CCCO2)C[C@@H](C)O1
",0.5164,0.731370894877,3.5346109634474128
"CC[C@@H](C)NC(=O)CCNC(=O)N[C@@H](C)c1c(C)noc1C
",1.95644,0.72095251997,3.1304808180893393
"FC(F)(F)c1cccnc1C[NH+]1CCCCC1
",1.6692,0.845439597104,3.874044466455941
"O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1-n1cnnn1
",2.8995,0.560257599744,2.4207405841642924
"O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccco1
",4.4792,0.577428527017,2.043124452341667
"COc1ccc(-c2cc(C(=O)N3CCCCCCC3)no2)cc1
",3.7565,0.840090040975,1.9277365582780812
"CC(=O)Nc1cccc(OCC#CCNC(=O)CC(C)C)c1
",2.1895,0.793983704163,2.309506963744134
"CC[C@H]1CCCCN1C(=O)c1ccnc2ccccc12
",3.6395,0.8109960671940001,2.3705223145866583
"CCCNC(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1
",3.8412,0.82351720424,1.5955685184770785
"COc1ccc([C@H]2CCCN2C(=O)c2ccc(CSc3nc(C)cs3)cc2)c(OC)c1
",5.73832,0.418023639364,2.735842902438783
"CCCCC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C
",3.9691,0.7207387058140001,2.401661627417738
"O=C(Cn1nc(-c2ccccc2)oc1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
",1.6126,0.598244376735,2.825995838433858
"C[C@H](OC(=O)C1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
",4.4966,0.710971585368,2.3418165520670104
"Cc1ccc2c(c1)cc(C[NH+]1CC[C@](C)(O)[C@H](C)C1)n2C
",1.66242,0.871429652114,4.668052680042769
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)NCCCN(C)c2ccccc2F)CC1
",2.1618,0.7770214353939999,3.006839083757553
"Cc1noc(C)c1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
",3.76774,0.6468868781600001,2.1415550314113343
"COc1ccc(C)cc1CC(=O)NCCC[NH+](C)C
",0.19692,0.7089405405339999,2.92520338139434
"O=C(CN1CCN(C(=O)/C=C/c2ccc3ccccc3n2)CC1)NC1CC1
",1.6708,0.8267149499449999,2.233075074264056
"CCn1nc(C)c(CCNC(=O)[C@@H]2CCCN(c3[nH]c4cc(C)ccc4[nH+]3)C2)c1C
",2.69896,0.653979811942,3.7389816285444266
"O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1c1cccc(O)c1
",6.1999,0.498177260945,2.4146398718291677
"COc1cc2c(cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)oc1ccccc12
",4.8994,0.487791907233,2.711550578458612
"CCN[C@@H](c1cncc2ccccc12)[C@@](C)(CC)[NH+](C)C
",2.1986,0.85482190204,4.059887904155415
"Cc1cc(C)n(CCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)n1
",2.5061400000000003,0.713810595878,2.192202293198969
"CNS(=O)(=O)c1ccc(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)cc1
",2.6929,0.7177213948919999,2.5381490320832043
"CCCC[C@H]1NC(=O)N(CCC(=O)Nc2cccc(F)c2)C1=O
",2.2649,0.757809538782,2.580976016970116
"Cc1cc2ccccc2n1CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
",3.94132,0.535795509192,2.0928351922205977
"COc1c(NC(=O)CCCc2cc(F)ccc2F)c(C)nn1C
",2.9767200000000003,0.8802343304189999,2.366185926819988
"O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO
",3.4621,0.326144324927,2.52423628572466
"O=S(=O)([N-]c1cccc2[nH]ncc12)c1cc(C(F)(F)F)ccc1Cl
",4.6292,0.693571820316,3.2632397969970115
"C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)NCC(C)(C)[NH+](C)C
",0.9488,0.801862784542,4.1250926850192515
"CCC[C@@H](C)C(=O)NC(CC)CC
",2.7274,0.673682306494,2.583365445362574
"O=C(COc1ccccc1)N(C1=NC[C@H](c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1
",4.8509,0.391888839296,3.008991389906371
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",3.07742,0.715282483381,2.8147620148437884
"CCc1nccn1-c1cccc([C@H]2CCC[NH+](CC(=O)N(C)C)C2)n1
",0.6802,0.88480875494,4.431327253004084
"CN(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
",3.0044,0.694281685552,2.0826751448790617
"Cc1cc(N)nc(S[C@H](C)C(=O)NC2CCC(C)CC2)n1
",2.54272,0.658517665524,2.8151928451976818
"CC(C)n1ncc2cc(NC(=O)c3ccoc3)cnc21
",2.8575,0.787955433089,2.457634823731519
"Clc1ccc(-n2nnc3ccc4ccccc4[n+]32)cc1
",2.8126,0.499679604832,2.843567685873836
"COc1cc(/C=C2\N=C(SC)SC2=O)ccc1OC(C)=O
",2.9538,0.479422901856,2.6186934878061745
"CNC(=O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
",-0.5873,0.7911158268520001,1.8307056357397684
"CCSc1nc(CC(=O)NCC2=NN=C3CCCCC[C@H]32)cs1
",3.3047,0.786553176952,3.5810501917691964
"C=CCNC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
",0.7023,0.62578406874,3.017701156548279
"CCN[C@]1(C#N)CC[C@@H](Oc2cc(Cl)ccc2[N+](=O)[O-])C1
",3.05138,0.6591219301619999,3.551874906807935
"CC[NH+]1CCC(N(C)Cc2ncccc2C)CC1
",0.88902,0.8670184240909999,3.7614679146796965
"COc1ccc(CCC(=O)Nc2cc(Cl)ccn2)cc1
",3.3149,0.9025926895,1.7966801678610729
"CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1cccc(F)c1
",4.7226,0.738503420934,2.9226905712189186
"C[C@@H](CNC(=O)N(C)[C@@H](C)Cc1cccs1)Cn1cccn1
",2.8533,0.846399542932,3.367137402183212
"CC(C)NC(=O)Nc1ccc(CNC(=O)NCc2ccncc2)cc1
",2.6109,0.64838000646,1.937595764887368
"COC(=O)C1=Nc2ncnn2[C@@H](c2ccccc2OC)[C@H]1C(=O)c1ccccc1
",2.6343,0.489254265833,3.275807048074679
"COCCC[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(C)c(F)c2)C1
",2.32392,0.759990666944,2.939833077706581
"COc1ccc(-c2nc(CN(C)Cc3ccc4nsnc4c3)c(C)o2)c(C)c1C
",4.91216,0.432145376893,2.6799152029471163
"CCC[C@H]([NH3+])c1ccn(Cc2ncnn2CCC)c1
",1.621,0.8309504966519999,3.8945032964951576
"O=C(C1=CN=NC1)N1CC[C@H](c2cccc(Cl)c2)C1
",3.0056,0.809634498893,3.256610196262057
"CNC(=O)[C@@H]1CCC[NH+](Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C1
",1.4043,0.594421431107,4.121640006834476
"CC[C@H]([NH2+]Cc1cccc2c1OCCCO2)c1cnn(C)c1
",1.7961,0.922539373198,3.8703879665676544
"C[NH2+]C[C@@]1(c2ccc(Cl)cc2)CC[C@@H]1C
",2.2009,0.813367846094,4.047943867097076
"COc1ncnc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)c1N
",1.9155,0.856306092599,4.206011352472057
"CC(=O)N[C@H](C)C(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1
",-0.1182,0.810252075083,2.8263978979375235
"Cc1cc(Cl)ccc1OC(=O)[C@@H]1COc2ccccc2O1
",3.39382,0.617524563841,2.5393036144284515
"CC(N[C@H]1CCCC[C@@H]1C)=C1C(=O)NC(=S)NC1=O
",0.9596,0.406281880594,3.4475443494677185
"c1cnc(Oc2ccc(CN3CCC[C@@H](c4nnc5n4CCC5)C3)cc2)cn1
",3.1862,0.671231175185,2.95958314305455
"C[C@H]1CC(=O)c2c(OCC(=O)Nc3ccc4c(c3)OCCCO4)ccc(F)c21
",3.6944,0.8448882831610001,2.8616033078897125
"COc1ccc(Br)cc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C
",3.0911,0.7950825522499999,2.751764388311837
"CC(C)[C@@](C)([NH3+])[C@@H]1CCOC2(CCCC2)C1
",2.3824,0.771363622008,4.737275381473936
"Cc1cccc(C)c1NC(=O)[C@H](C)SCc1csc(-c2ccc(F)cc2)n1
",5.82644,0.5571798863849999,2.6327770084658813
"CN(CC(=O)Nc1cc(Cl)c(Cl)cn1)c1ccccc1[N+](=O)[O-]
",3.3715,0.643643517015,2.3793639487980105
"CCc1nc2cc(-c3noc(-c4ccc(F)c(F)c4)n3)ccc2o1
",4.3854,0.5346416214899999,2.325460228739182
"Cc1ccc(NC(=O)C(=O)NCCC(=O)NCc2ccncc2)cc1F
",1.29032,0.6853511203370001,2.038540764490003
"CC(C)Cn1ccc2cc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)ccc21
",5.1165,0.418885651178,2.4604729343716283
"Cc1cc(C)cc(NC(=O)NCCCc2nnc3n2CCCCC3)c1
",3.37564,0.8033056403100001,2.306553159253566
"CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CCCc3ccccc32)cc1
",3.8463,0.7301576465430001,2.585856881329473
"CCN(CC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccc(F)c(F)c1
",1.342,0.853483444883,2.911897788948137
"CC(C)CC(=O)Nc1ccc(NC/C=C/c2ccc(C#N)cc2)cc1
",4.66818,0.7394487182520001,2.1845038905645087
"CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
",3.24304,0.6022600529290001,1.995756450320608
"O=C(NCCc1ccco1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1
",2.7863,0.670528567847,2.2157567310687902
"O=C(NCCCCN1CCOCC1)Nc1ccc(C(F)(F)F)cc1
",2.9393,0.772631264528,1.9850941162072129
"C[C@H]1CCC[C@@H](C[NH+]2CCCN(C(N)=O)CC2)C1
",0.482,0.754967433039,4.732367269188098
"Cc1ccsc1CN1CCO[C@H](c2ccsc2)C1
",3.69152,0.825955932529,3.039095565126077
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",3.4090199999999995,0.701380949459,2.8352490771204835
"C[C@@H](Cn1cccn1)NC(=O)N1CCCc2ccccc21
",2.434,0.940650613229,2.7155527443149587
"COc1ccccc1[C@@H](NC(=O)NNc1cccc(C#N)c1)c1nccn1C
",2.71608,0.571289629452,2.9112036925050973
"COc1c(F)cc(NC(=O)C(=O)NCCCn2ccc3ccccc32)cc1F
",3.0731,0.498374563679,2.3085555485575022
"O=C([O-])[C@H]1CC[C@@H](CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)O1
",-2.4856,0.623333852383,6.111185232641915
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",5.40412,0.316558605651,2.3413682986319184
"O=C(NCCN1CC[NH2+]CC1)C(=O)Nc1ccc(Br)cc1
",-0.6172,0.656351649994,3.035325928124476
"C[C@H]1[C@H](C(=O)[O-])CC[NH+]1c1ncnc2sccc12
",-0.634,0.8159465835799999,5.248752789550088
"CCNC(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)c(C)c1
",2.91692,0.785270413999,2.390968930526886
"CO[C@]1(C)C[C@@H](N(C)C(=O)NCc2cccc(NC(=O)N(C)C)c2)C1(C)C
",3.1251,0.8182104376880001,3.546615006834476
"Cc1cccc(OC[C@@H](C)NC(=O)N(C)CCc2ccccn2)c1
",3.04142,0.8406689865160001,2.5980234314704624
"CNc1ccc([N+](=O)[O-])c(-c2ccc(C(C)(C)C)cc2)n1
",3.996,0.6593605074009999,2.2426444301487685
"Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2ccc(C#N)cc2)C3)c(C)c1
",4.3075199999999985,0.487292285256,2.6894680942679106
"CCCN(CC(F)F)C(=O)NC1CCN(c2ccc(N(C)C)cc2)CC1
",3.4081,0.7855264249680001,2.4374756433098157
"Cc1cc(NC(=O)CCCCCCl)no1
",2.72072,0.601071903908,2.142746305617104
"CCCN(CC1CC1)C(=O)[C@@H](C)[n+]1ccc2c(c1)CCCC2
",3.0625,0.7323443329479999,3.3593621601160404
"CCOC(=O)c1ccc(CN2CCO[C@@H](c3ccccc3F)C2)o1
",3.1689,0.7756688852600001,2.7240883832705816
"C[C@H]1CCC[C@@H](N(C)C(=O)CSCC(F)(F)F)C1
",3.319,0.774533206233,3.3896717786806785
"C#CCOC[C@@H]1CCCN(C(=O)c2ccc(F)c(F)c2)C1
",2.4668,0.629854611927,2.7595031450673044
"CN(CC(=O)Nc1cccc2ccccc12)C(=O)COc1ccc(C#N)cc1
",3.18738,0.708825952062,1.990389467739588
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N[C@H](C)Cn1ccnc1
",1.3908200000000002,0.9004266613390001,3.244121503942821
"C=CCNC(=O)NCC1CCN(C(=O)Cc2cccs2)CC1
",2.0144,0.7914338605079999,2.3487211593845583
"C[C@H]1CN(C(=O)NCc2ccc(OCc3cccnc3)cc2)C[C@H](C)O1
",2.9794,0.8866720835959999,2.81613645753704
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",3.84194,0.689013136398,2.831636520457579
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",4.9967,0.549050164966,2.655076388094044
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",3.22792,0.8168662061640001,2.9202987873375417
"COCc1cc(C(=O)N2CCN(C(=O)Nc3cccc(C)c3)CC2)no1
",2.11932,0.907887468972,2.184370445804616
"COc1cccc(N2CCN(c3ccc(C(C)=O)cc3[N+](=O)[O-])CC2)c1
",3.1326,0.459679549213,1.98172221865228
"O=C(c1ccccn1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
",4.6387,0.594366991567,3.0206328673247365
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",4.3807,0.374819162802,2.507944832020096
"C[C@@H](NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+])c1ccc(Cl)cc1
",2.708,0.8239895292749999,3.4607279811861997
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",1.6818400000000002,0.856206126284,2.4751275512431583
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",3.2736,0.5639654288329999,1.9923859018979613
"C[C@@H](c1cccc(Cl)c1)N(C)C(=O)CCn1ccccc1=O
",3.1114,0.8388590506620001,2.600167916126292
"COc1cccc(OC)c1CC(=O)N1C[C@@H](C)OCC1(C)C
",2.2722,0.8577253021819999,3.0472641204138062
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)s1
",3.52234,0.542747928443,3.0923765357949664
"CCCc1nc(C(=O)N2C[C@H](C)OC[C@H]2C)n[nH]1
",1.0066,0.8833000514939999,3.593663932526831
"Cc1ccc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(N)c1
",1.3627200000000002,0.6503431087439999,3.072294059772581
"C[NH2+][C@](C)(C(=O)[O-])c1cccc(Cl)c1
",-0.5017,0.765219133159,4.061428978856819
"COc1ccc(COn2c([O-])c(-c3ccccc3)[n+](=O)c3ccccc32)cc1OC
",2.9424,0.457676574059,2.8132126731675293
"Cc1cccc2sc(NC(=O)C=CC(=O)[O-])nc12
",0.8493200000000001,0.843313029306,2.6970849644534525
"C[NH+]1CCN(CCNC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)CC1
",0.4617,0.515036846785,3.2335619446281365
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",4.2414,0.714927517639,3.3369349281638154
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",4.11144,0.511744433954,2.5178007880643207
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",0.09292,0.683574571779,4.140172973480791
"Cc1cc2nc(CSC(=S)N3CCC(C)CC3)c(=O)[nH]c2cc1C
",3.78994,0.800053085465,2.678414893542257
"O=C(CCc1c[nH]c2ccccc12)NCCc1nnc(-c2ccccc2)o1
",3.5094,0.5161730550060001,2.108850577222636
"CC[C@H](C)[C@@H](C[NH2+]C(C)C)c1ccc(OC)cc1
",2.7967,0.7860049781309999,3.692484102071572
"O=C(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCN(c2cccc(Cl)c2)CC1
",5.3033,0.5507981737200001,2.120507229213532
"CC[C@H](COC)[NH2+]C[C@H]1Cc2ccccc2S1
",1.6918,0.840267689998,4.37206806796731
"CCCCN(C)C(=O)C1CC[NH+]([C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1
",1.7178,0.7839696573170001,4.462812879406386
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",1.44392,0.688048405705,2.741305299877231
"Cc1cccc2c1NC(=O)/C2=N\NC(=O)[C@H](C)n1cnc2ccccc2c1=O
",1.73852,0.685476852929,3.12983174508543
"C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)C[C@@H]1N1CCOCC1
",1.3642,0.854053422454,3.679996059115325
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",2.93582,0.631092162882,2.170105706946334
"CC[C@H](C(=O)N1C[C@H](c2ccc(OC)cc2)C[C@@H]1C)c1c(C)noc1C
",4.19824,0.773812467746,3.54390486207161
"CCOc1ccc2nc([C@]3(N)CCOC3)sc2c1
",2.2693,0.925494543825,3.1004022247219254
"CCC[C@@H](NC(=O)N1CCOCC1)C(N)=[NH2+]
",-1.6868,0.4208313502530001,3.322785812001955
"C[C@@H]1CCC[C@H](N[C@@H]2C(c3ccc(Cl)cc3)=Nc3c(C#N)cnn32)[C@@H]1C
",4.4554800000000006,0.833012753995,4.102726626444509
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",1.54992,0.7999399400939999,3.7366494003100064
"Cc1csc([C@@H](C#N)C(=O)CCOC[C@@H]2CCCO2)n1
",2.2135,0.7229016623989999,3.4671994760154234
"CCCCCN/C(C)=C1\C(=O)N(c2ccc(F)cc2)N=C1C
",3.602,0.628166742907,2.292160683794576
"CCOc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2
",4.112419999999998,0.484019574411,2.278024552299817
"C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccc3c(c2)CCN3C(C)=O)c1
",1.9697,0.835508092242,2.553941864189291
"CCOc1ccccc1[C@H](C(=O)[O-])[NH+]1CCC(N2CCSCC2)CC1
",-0.0276,0.790983951715,4.223261999403693
"N#Cc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCOCC1
",2.84908,0.878975606181,2.167915808224313
"CN(C(=O)CCN(C)[C@H]1CC[NH+](C)C1)C1CCCCCC1
",0.7765,0.771969822332,4.195623506367346
"CCCS(=O)(=O)N1CCC[C@H](C(=O)N(C)C2CCOCC2)C1
",1.0756,0.765466009556,2.9476791393293187
"CCCCc1c(C)nc2nc(SCc3nc(N)nc(N(C)C)n3)nn2c1C
",2.2092400000000003,0.6114587911280001,2.84262750029956
"Cc1ccc([S@@](=O)Cc2ncoc2C(C)C)nc1
",2.8092200000000003,0.846205707185,3.7002471122958887
"CC[C@@H](NC(=O)NCC(=O)Nc1cccc(F)c1)c1cc(F)ccc1F
",3.4929,0.71702289968,2.5493633296137883
"CCNC(=O)CN1CCN([C@@H](C)c2nc(-c3ccccc3C)no2)CC1
",1.85972,0.856095135604,2.6847577163081766
"CC(C)NC(=O)[C@@H]1N[C@@H](C2=CC3=CC=N[C@@H]3C=C2)NO1
",0.1632,0.702909977488,5.147323556663354
"Cc1ccc(CN(Cc2ccncc2)Cc2ccc([C@@H]3CCCCO3)o2)s1
",5.4885199999999985,0.526014244544,3.090314417372765
"C[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C[C@@H]1O
",2.645,0.770372552895,3.2655098370043065
"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1
",3.740380000000001,0.565331801469,2.0790377170184104
"COc1ccccc1/C=C/C=N/n1c([S-])nnc1-c1ccccc1
",3.4068,0.518925510575,2.8839024743196897
"Cc1ccc(-n2cnnc2SCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1Cl
",4.97014,0.540934940345,2.5462145772226368
"CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1
",4.4678,0.499907014727,2.813172144111606
"Cc1nc2ccc(Cl)cn2c1C(=O)N1[C@H]2CC[C@@H]1CNC(=O)C2
",1.78922,0.87163515823,4.218666561191596
"CC[NH2+]C[C@@H](C)S(=O)(=O)NC1C(C)(C)C1(C)C
",0.3122,0.7411520817659999,4.5861850373753
"C[NH+](C)CC/N=C/C1C(=O)N=C(S)N(CCc2ccccc2)C1=O
",-0.2848,0.418616566449,4.240116586734864
"Cc1nc(/C=C/C(=O)NCc2nnc3n2CCCCC3)cs1
",2.09902,0.880129596347,2.645995953340602
"COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
",3.8941,0.575447948727,2.9098274083432862
"NC(=O)[C@]1([NH3+])CC[C@H](Sc2cccc(Br)c2)C1
",1.5597,0.8963799254709999,4.18158046317089
"CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1
",2.69064,0.687016350327,4.536681940649084
"CCOc1ccccc1Nc1nc2ccc(OC)cc2s1
",4.4472,0.723250887241,1.86978813493406
"Fc1cccc2c(-n3ccnc3)ncnc12
",1.9546,0.624954130386,2.386090537541458
"CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1
",2.9875,0.790326579021,3.6064074772972665
"Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
",4.21172,0.855471484422,1.732639476068897
"Cc1cccc(NC(=O)Cc2c(C)nc3nc(-c4ccccc4C)nn3c2C)c1
",4.206180000000002,0.54860135843,2.2515354656112816
"C[NH+]1CCN([C@H]2CCCCN(C(=O)N[C@H]3COc4ccccc4C3)C2)CC1
",0.3845,0.805631244682,4.009842830592996
"CC[C@H](C)NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1
",1.89482,0.8720947830660001,2.2927310913669534
"CCn1c(=O)[nH]c2cc(C(=O)N(CCC#N)CCOC)ccc2c1=O
",0.7119800000000001,0.8094818916,2.4376572562435332
"O=C(NC1CC1)c1cn(C2CCN(c3noc(C4CC4)n3)CC2)nn1
",1.2722,0.882076185882,2.731070466945873
"CCNc1cc(C[NH+]2CCCCCC2)ccc1[N+](=O)[O-]
",1.9855,0.642779943221,3.628477738711275
"Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1Cc1ccccc1Cl
",3.64912,0.7140779812739999,2.306887886543004
"C[C@@H]1CCC[C@@]([C@H]([NH3+])Cc2ccc(F)cc2Cl)([NH+](C)C)C1
",1.7255,0.854771460262,4.734073244052263
"COc1ccc(C(=O)NCC(C)(C)N2CCS(=O)CC2)cn1
",0.6629,0.876579261823,2.7957248704276143
"O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Cl)cc3)c21
",5.3985,0.4681142775,2.4009463414584005
"C[C@H]1CN(C(=O)NCCc2coc(-c3ccc(F)cc3)n2)C[C@@H](C)S1
",3.5586,0.880669957928,3.314508184748396
"C[C@H]1CCO[C@H](c2coc3ccccc3c2=O)O1
",2.617,0.7733224630869999,3.2953013644794953
"CO[C@@H](CNC(=O)[C@@H](C)CSC)c1ccc(F)cc1
",2.6285,0.83402234433,3.080355000355293
"CCC[NH2+]Cc1ccn(C[C@H]2CSc3ccccc32)c1
",2.8510000000000004,0.80479455856,4.216206610769727
"COc1ccc(N[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1OC
",4.8099,0.593966445022,2.2389227309666366
"CC[NH+]1CC[C@@H]([NH2+]CCc2c(F)cccc2Cl)[C@H](C)C1
",0.8982,0.8184634147750001,5.322593091076309
"C[C@@H]1CN(C(=O)Cc2ccccn2)CC[C@@]1(O)C1CCOCC1
",1.6502,0.92806404643,3.3870559158723865
"Cc1noc(C(C)C)c1C(=O)N1CCN(C[C@H](C)O)CC1
",1.24502,0.915625766245,2.8594883917563862
"C[C@@H]1CC(N2CC(=O)NC2=O)C[C@H](C)C1
",1.3629,0.6714870930060001,3.5402004238696514
"CCc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)NC(C)(C)C)CC2)cc1
",2.5238,0.691399501686,2.2034624897176087
"Cc1nn(C)c2nc(N(C)C[C@H]3CCCCO3)sc12
",2.3435200000000003,0.866271250155,3.186934065725928
"C[C@H](Nc1ncc([N+](=O)[O-])cc1Br)c1ccsc1
",3.9869,0.656798184278,3.0394117276805046
"CC(C)(C)NC(=O)CNC(=O)NCC(=O)Nc1ccc(Cl)cc1
",1.4924,0.659491489726,1.9410586315346292
"C[NH2+]Cc1ccc(-c2ccc(C)cc2Cl)s1
",3.07012,0.854524550254,3.1202284753483323
"O=C(c1cnc([C@@H]2CCCO2)s1)N1CCC[C@@H]1CCCc1ccccc1
",4.6221,0.711919387408,3.2065929850095682
"C[C@H](O)[C@H](NC(=O)N1CC[NH+]2CCC[C@@H]2C1)C(=O)[O-]
",-3.4418,0.506873708493,5.48235208562291
"C[C@](O)(C[NH3+])CCc1ccccc1
",0.6121,0.713571788471,3.1297158978512614
"Cc1noc(C)c1[C@@H](C)NC(=O)Nc1cc(F)ccc1-n1cccn1
",3.49894,0.742094708336,2.977014966436661
"COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[NH+](Cc3ccccc3Cl)C2)cc1
",1.97,0.617199275791,4.40476856158647
"CN[C@H](c1ccc(F)c(F)c1)[C@]1([NH+](C)C)CCC[C@@H](C)C1
",2.3187,0.873001851114,4.460225470772912
"CCC1CC[NH+](CC[C@@H]2CCC[C@@]2(C#N)NC(C)C)CC1
",2.14188,0.790100664124,5.143747104802812
"CCn1ccnc(N[C@@H](C)[C@@H](OC)c2ccc(Cl)cc2)c1=O
",3.1047,0.876639035318,3.2273752332046497
"C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
",3.9667,0.697923811737,2.8109653952114115
"CC/C=C(/C)C(=O)NC[C@@H](c1cccs1)[NH+](C)C
",1.4062,0.758614729929,4.144214258292748
"Cc1nc(C)c(CCNC(=O)N2Cc3ccccc3N(C)C[C@H]2C)s1
",3.3525400000000003,0.898151905209,3.067281999403693
"Cc1ccc(NC(=O)NNC(=O)CCOc2ccccc2)cc1Cl
",3.27022,0.714057612899,1.889024206704951
"COc1ccc(CN2C(=O)Cc3c(C)nc([C@H]4CCCN4C(=O)c4cnn(C)c4)nc32)cc1
",2.59372,0.596552997092,3.20995606394432
"C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)c1ccc(Cl)s1
",3.91788,0.87101748014,2.8860879696485338
"CN(C[C@@H]1N=NC2=C1CCCCC2)C(=O)C[C@@H]1NC(=O)c2ccccc21
",3.3722,0.884688683638,3.8357801498447315
"Cc1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)c1C
",3.78984,0.656715876864,2.05229067279636
"CC(C)(C)c1nnc(CNc2cccc(Cl)c2-n2cccn2)o1
",3.8183,0.7624597243260001,2.664106400192768
"CCOCCCNC(=O)C1CCN(C(=O)Nc2cc(F)ccc2C)CC1
",2.92082,0.723752995803,2.043512102740797
"C[NH+]1CCc2nc(C3CC[NH+](Cc4ccnc5ccccc45)CC3)ncc2C1
",0.5581,0.7168935566269999,4.744086889910104
"Cn1cc(CNC(=O)NC2(c3ccc(Cl)cc3)CCOCC2)cn1
",2.5786,0.889805015395,2.545110395963261
"O=C1N(c2ccccn2)C[C@H]2CN(Cc3cccc(OC(F)(F)F)c3)CCN12
",3.1066,0.79224735421,2.9905577309666374
"C[NH+](C)CC[C@H](NC(=O)C1[C@H]2CCCC[C@@H]12)C(C)(C)C
",1.4881,0.794029841483,4.657710160369515
"Cc1nc2ccccc2n1CCNC(=O)NCc1cccc(C(N)=O)c1
",1.94302,0.635897449898,2.0667791776133484
"COc1ccc(-c2noc(C[NH+]3CCC[C@H](OCc4ccccn4)C3)n2)cc1
",1.9043,0.677959607268,3.9263593097703335
"C[C@@]1(CO)CCCN(C(=O)CCCn2ccc3cc(Cl)ccc32)C1
",3.6959,0.870359194092,2.990242209751006
"Cc1nc(-n2cccc2)sc1C(=O)N1CCN(CC(=O)c2ccco2)CC1
",2.47592,0.631691057913,2.5276715239681984
"CC(C)[C@H](CO)NC(=O)c1ccc(-c2nnco2)cc1
",1.4833,0.871027138656,2.708973811365741
"CC(C)c1nc(CN(C)C(=O)CCc2nc(-c3ccccc3F)no2)cs1
",4.0468,0.588393834832,2.4811128039432853
"CC[C@H]1CN(C(=O)c2cccc(O)c2C)CC[NH+]1C(C)C
",1.22832,0.8901561264810001,4.171047139112835
"Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C)o3)cc2)cc1
",3.78354,0.701954697585,2.1476153527845057
"O=C1C[C@H](CC(=O)N2CCOC[C@@H]2C2CC2)CO1
",0.5770000000000001,0.7034427831260001,3.5398937243820363
"CSc1ccc(/C=C/C(=O)Nc2nc(CC(N)=O)cs2)cc1
",2.5447,0.627109906224,2.3225563596681464
"Cc1oc(-c2ccco2)nc1CC(=O)NC[C@H](C)Oc1ccccc1
",3.36922,0.6997317814830001,2.7398389224806152
"COc1cccc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c1
",4.1547,0.764165194738,2.1275104238614078
"O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cc(-c2ccco2)nc2ccccc12
",6.0097,0.386805972287,2.1568946621088205
"C[C@@H](NC(=O)N[C@H](c1nccs1)C1CC1)c1nnc2ccccn12
",2.6973,0.7432373018940001,3.410560561361056
"CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1C
",4.71252,0.467582166694,2.3471623171993063
"O=C(Nc1ccc(C(=O)NC2CCOCC2)cc1)c1cccnc1
",2.2427,0.905436026714,1.8913251116823275
"CC(C)c1nc(C(=O)N2CCC[C@@H]([C@@H](C)[NH3+])C2)n[nH]1
",0.4107,0.8479184451,4.044515947100853
"O=C(/C=C/SCc1ccco1)Nc1cccc(F)c1F
",3.9434,0.820592120807,2.605596767051356
"CSC[C@@H](C)[NH2+]Cc1ccc(N(C)C)cc1
",1.5675,0.820191406325,3.79215154626769
"Cc1ccc(-n2nc(C)c(CC(=O)Oc3ccc(C(N)=O)cc3)c2C)cc1Cl
",3.69796,0.510376959899,2.2107793728344927
"Cn1c2ccccc2c2nnc(N/N=C/c3ccc(C(C)(C)C)cc3)nc21
",4.26,0.420999381986,2.4412512365632963
"Cc1nc(-c2cccc(C(=O)NCCNC(=O)c3ccco3)c2)cs1
",2.87132,0.660954269402,2.1100070054074127
"COC(=S)Nc1ccc(C#N)cc1
",1.90148,0.694354199358,2.164174365393441
"C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O
",3.4452,0.6952957182969999,2.6985444173727657
"N#Cc1cccc(OCCOc2ccc(C=O)cc2[N+](=O)[O-])c1
",2.73678,0.335192978315,2.184793027411704
"C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
",3.4998,0.710732693143,3.2458924757350687
"O=C(c1cc(Cl)c2ccccc2c1O)N1CCC(n2cncn2)CC1
",3.2676,0.7519251438519999,2.429060851561257
"COC(=O)CCNC(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
",3.1634,0.571799760902,1.9380028849149442
"O=S(=O)(Cc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
",3.324,0.5189654130470001,2.307182548842558
"C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)CCc1ccco1
",3.0685,0.840749626972,3.15960045845393
"CC(C)CCNC(=O)[C@@H](C)[S@@](=O)Cc1nc2ccccc2s1
",3.0958,0.833230854639,3.263892761577916
"CCOCCN(C)C(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
",2.091,0.726446204741,2.9667069429702906
"O=C(N/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1
",4.5525,0.544786464022,2.3425425043679113
"Cc1ccnc2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)nn12
",1.34542,0.692495116312,2.9029199418482907
"C[C@@H](C1CC1)n1nccc1NC(=O)C[NH+]1CCC[C@@H](C)C1
",1.1074,0.864786863687,4.775417950015345
"O=C(c1ccc(Cl)cc1N[C@@H]1CCN(C2CC2)C1=O)N1CCCC1
",2.7512,0.905888273323,2.6909250151808703
"Cc1cc(N)n(-c2cc(N[C@H](CO)c3ccc(Cl)c(F)c3)ncn2)[nH+]1
",1.91002,0.646019426764,3.94803584555754
"C[C@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CC(=O)NC2CCCC2)C1=O
",1.4206,0.471937494261,2.7156652526907124
"COc1ccc2c(cnn2CCC(=O)N2CCN(Cc3cccc(C)c3)CC2)c1
",3.08782,0.638954493048,2.1589533830596874
"CCc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1
",4.44808,0.640910705765,1.8777442008592156
"CN(C)c1nc(NCc2ccccc2Cn2cccn2)ncc1F
",2.5386,0.752903462888,2.4755083892742995
"CCNC(=O)NC1(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)CCCC1
",1.1667,0.7807524507189999,4.048782028755531
"Cc1ccc([N+](=O)[O-])cc1NC(=O)NC[C@](C)(O)c1ccsc1
",2.99392,0.570922782779,2.951058228508576
"CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C)N[C@@]21C(=O)Nc2ccc(Cl)cc21
",1.8788,0.7932507531090001,4.396397214867019
"C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)c1cccc(-n2cccn2)c1
",3.5236,0.72025628001,2.768406230172923
"CCOC[C@H]([NH3+])CSCC
",0.3865,0.629726097795,4.351741668364103
"COCCN(C)C(=O)Nc1cnn(Cc2ccccc2)c1
",2.0415,0.888770478323,2.0383913127398614
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)COc2ccccc2C#N)C1
",0.11888,0.829949786714,3.8316245493921186
"COc1cccc(OC)c1C(=O)NCCc1nnc(N)s1
",1.11,0.839881285328,2.2063922514621552
"COc1ccc(N2C[C@@H](C(=O)N3CCC[C@H](OC)C3)CC2=O)cc1
",1.6855,0.8485458313330001,2.8233534100724462
"CCNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@H](C)C1
",2.4372,0.895421168939,2.779309816667217
"C[NH2+][C@@]1(CO)CC[C@@H](Sc2cccs2)C1
",1.317,0.847313405973,4.983400831063342
"O=C(NCc1cc2ccccc2o1)c1scnc1C1CC1
",3.6967,0.7766776844230001,2.5332163820967337
"CCC[NH2+][C@@H](C)c1c(F)cccc1N1CCCC1
",2.4603,0.851413666603,3.578319401888649
"CC[C@@H]1C(=O)NCCN1C(=O)c1cccc(-c2csc(C)n2)c1
",2.46912,0.940137655606,2.7590835539523653
"CC[C@@H]([NH2+]C)[C@H](C)SCC[NH+](C)C
",-0.7756,0.586047255494,6.283004926227004
"Cc1ccc(CNC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)cc1
",2.32462,0.8641227655149999,2.224416091671209
"CC[NH+](C[C@@H](C)C(=O)[O-])[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",-1.367,0.692478789086,5.407830487989774
"C[C@](O)(CCn1cccn1)c1ccc2c(c1)CN(C(=O)Cc1cccc(C(F)(F)F)c1)CCO2
",4.1634,0.561239397787,3.16255531718853
"O=C(CCCl)Nc1cccc(Oc2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c1
",3.8213,0.518385013624,2.7589000016897494
"CNC(=O)c1cc(C)ccc1NC(=O)[C@@H]1CC(=O)N(C2CCC(C)CC2)C1
",2.72032,0.850022152469,2.7206622635266093
"CC[C@@H](NC(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1)c1ccc(Cl)cc1
",0.9003,0.777400395386,3.710304890944517
"C[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(c2[nH+]ccn2C)CC1
",0.9346,0.836166841009,3.5822414834599434
"Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2-c2nc3ccccc3s2)no1
",4.95862,0.393977018119,2.8089957114275474
"COc1ccccc1N1C(=S)N(CCC(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
",2.3138,0.7447489022939999,3.3939034923431173
"COC(=O)c1ccc(CSc2ccc(-c3ccncc3)nn2)o1
",3.2105,0.51770830373,2.3949574538004694
"CCOC(=O)CN(C)C(=O)c1ccc(C)cc1O
",1.33572,0.828904783108,1.9808163875303768
"CCOc1ccccc1NC(=O)CNC(=O)c1ccccc1
",2.4538,0.8601323522750001,1.5258530275164262
"Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3cc(C)[nH]c3c2=O)cc1
",5.08024,0.301020968422,2.45670425610046
"O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nncs1
",0.6738,0.662226326629,4.3871486169781395
"CCc1nnsc1C(=O)Nc1ccnn1Cc1cccc(C)c1
",2.9060200000000003,0.7752965719850001,2.404071241505303
"C[C@H](O)CC(C)(C)CNC(=O)N1CCC[C@@H]1C[NH+]1CCCCC1
",1.0263,0.692138693223,4.6021129525856725
"COC(=O)c1cccc(NC(=O)C[NH+]2CCc3sccc3C2)c1
",1.1144,0.836238024483,3.6952456410959886
"Cc1cncc(C(=O)Nc2ccc(O[C@H]3CCOC3)cc2)c1
",2.81002,0.936491230011,2.55031729349073
"CCN(C[C@H]1CC[NH+](Cc2ccccc2)C1)C(=O)CN1C(=O)CNC1=O
",-0.5083,0.669931717967,4.186665987682568
"C[NH+]1CCC(Oc2nc(Cl)ncc2F)CC1
",0.325,0.7821389171459999,4.1588346291944855
"Cc1cc(C(=O)NCC(=O)N(C)Cc2ccco2)nn1C
",0.70992,0.8943906127179999,2.349562453323415
"COc1cccc(CC(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)c1
",2.6886,0.8923104792759999,2.46919181194227
"Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C(N)=O)cc1
",3.15332,0.869842345,2.3067549318052816
"COC(=O)[C@H](C)Sc1nncn1[C@H](C)C(=O)OC
",0.6657,0.5857447438600001,3.310411201757601
"C=CCNC(=O)Nc1ccc(O[C@H](C)c2ccccc2)cc1C
",4.44252,0.741443253159,2.4620409504020686
"O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)c1ccc[nH]c1=O
",1.8819,0.6065066644780001,1.9856673819563648
"Cc1ccc(C)n1[C@@H](C)c1ccccc1
",3.71424,0.674910366638,2.4263999259870115
"CCc1ccc([C@@H](C)NC(=O)CNc2ccc(C(=O)NC)c(Cl)c2)cc1
",3.5513,0.678107811127,2.423180637306096
"Cc1ncc([C@H](C)NCCc2coc(-c3ccc(F)cc3)n2)c(C)n1
",3.78084,0.717583279787,2.93305484880781
"Fc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1
",5.4141,0.409427118855,2.0408920767357817
"O=C(c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",3.2792,0.757552293647,1.9299333356175072
"Cc1nc(NC(=O)[C@@H](C)N2CCN(C(=O)CO)CC2)sc1C
",0.22344,0.8471446435590001,2.687423351183039
"Cc1nc2sc(Br)nn2c1Br
",2.62422,0.745662997758,3.3152803362972296
"COc1cc(OC)cc([C@H]2NC(=O)NC2=O)c1
",0.5843,0.766975823947,2.631497966998868
"O=S(=O)(/N=C(\[O-])[C@H]1C[C@@H]1c1cccc(F)c1)c1cccs1
",2.1384,0.641231061119,3.6245494516085484
"FC(F)CNc1cnc([C@H]2CCC[NH2+]2)cn1
",0.5519,0.807911586497,4.640375960983409
"C[C@@H]1CC([NH2+][C@@H]2CCOC3(CCSCC3)C2)C[C@@H](C)C1
",2.8193,0.8424763110469999,5.528430843693278
"C[C@H](NC(=O)c1cc(Cl)c[nH]1)c1nnc2ccccn12
",2.2018,0.778246435415,2.9454472063917674
"COc1cccc(F)c1[C@@H](C)NC(=O)NCC(C)C
",2.8505,0.856127074015,2.506762874172382
"C/[NH+]=C(/NCCCn1nc2ccccn2c1=O)N[C@H]1C[C@@H]1C
",-1.4599,0.379396017446,4.056684796724156
"C[C@H](Cn1cccn1)OC(=O)c1ccn(-c2ccccc2Cl)n1
",2.9677,0.668169693753,2.9429547320050813
"Cc1cccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)C)c1
",1.46362,0.800074636312,2.3305201324977123
"C[NH2+]Cc1cc2ccccc2nc1SC[C@@H](O)CO
",0.3733,0.6832023975049999,3.648464834956696
"Cc1ccc(C)c(NC(=O)CS[C@H]2N=N[C@@H]([C@@H]([NH3+])CC3=c4ccccc4=[NH+]C3)O2)c1
",-0.36746,0.5844397694910001,5.098450478691398
"CCn1cc[nH+]c1CC(=O)Cc1csc(C)n1
",1.4413200000000002,0.814131770675,3.795767543379017
"CS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
",2.66228,0.630315906297,2.0592948956482964
"COc1cc(C)ccc1CNC(=O)C(=O)Nc1ccc2oc(C)nc2c1
",2.70814,0.70034121533,2.192464473657548
"CCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1OC)N(C(C)=O)c1ccccc1-2
",4.9495,0.421824725269,3.2904533941116068
"CN(C[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2O1)C(=O)OC(C)(C)C
",2.8480000000000003,0.825636308767,3.1859800729216543
"C#Cc1cccc(NC(=O)CNC(=O)N[C@@H]2C[C@@H](OCC)C23CCCC3)c1
",2.6434,0.672310376724,3.8803925283032856
"CCSc1ccccc1C(=O)Nc1nc(C)c(C(C)=O)s1
",4.01842,0.643716573145,2.156950516983894
"CC1=CC[C@@H]([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/[C@@H]4C=CC=N4)c(=O)n32)O1
",2.78762,0.7568952004899999,4.4008286929651526
"C[C@H](NC(=O)CSc1ccccn1)c1cccc2ccccc12
",4.2043,0.687384157975,2.376581535052777
"COc1cccc([C@H]2C[C@H](C)C[NH2+]2)c1
",1.3395,0.759778284675,4.119121938380901
"C[NH+](CCc1ccc2c(Br)ccc(O)c2n1)C1CCCCC1
",3.0928,0.864213216656,3.939789065468753
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N(C)C)nc2)c1
",4.2685,0.548069300178,2.260589213441396
"CN(C)NC1=CC(=O)C[C@@H](c2ccccc2)C1
",2.0832,0.810314801317,3.0210533066060687
"CCCc1noc(CCCC(=O)N2CCc3cc(F)ccc3C2)n1
",3.0688,0.806392584972,2.3597023692074104
"CC[NH2+][C@@H](Cc1ncccc1C)c1ccc(Br)c(F)c1
",3.15872,0.8792462287720001,3.6713161190580483
"COCc1ccc(CN2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2C)o1
",1.6147200000000002,0.729491123827,4.047071907694152
"COc1ccc2c(CC(=O)N3CCN(CC(=O)Nc4cc(C)on4)CC3)coc2c1
",2.0632200000000003,0.6642309223189999,2.3707346767453465
"C[C@@H](CCc1ccccc1F)C(=O)N1[C@@H](C)CCC[C@@H]1C
",4.1839,0.782555823789,3.150757719830569
"Cc1c(F)cccc1NCc1ccc(C(=O)[O-])cn1
",1.50472,0.912066990943,2.5311049667465793
"CC[C@@H](C)N(C)C(=O)N[C@H](C)c1cnn(C)c1
",1.921,0.8760669642260001,3.191865242221628
"CCS(=O)(=O)c1ccc2oc(COc3cccc[n+]3[O-])nc2c1
",1.8338,0.525080842759,2.8373409564057863
"CCc1cccc[n+]1/C(C(=O)c1cc(C)[nH]c1C)=C(/[S-])NC1CC1
",2.78934,0.36535280622,3.655673363430578
"CCC[C@@H](C)C(=O)Nc1cccc(C)n1
",2.76472,0.8180143637630001,2.435924745070368
"CCC(CC)(CCO)CNC(=O)N[C@H]1c2ccccc2C[C@@H]1C
",3.4079,0.706792222725,3.4977805006625973
"O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1
",4.1943,0.41415126263,2.9492096672215014
"CSCc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])o1
",-0.5321,0.830507661795,3.7381245269825114
"C[C@H]1CCCC[C@@H]1NC(=O)C[S@@](=O)Cc1cccc(Cl)c1
",3.2836,0.886409581186,3.2242450686594135
"Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCCC1)C2
",0.9723,0.890184679238,4.083647962821465
"COC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(OC(C)(C)C)cc1
",3.3271,0.813243453089,2.885046848986475
"CC1CC(NC(=O)C(=O)Nc2ccc3nc(C4CC4)oc3c2)C1
",2.5584,0.851207152958,2.4257818402815268
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Cn2cc[nH+]c2)CC1
",1.1743,0.826485075496,3.2064605090955047
"NC(=O)[C@H]1COCCN1C[C@@H](O)COCc1ccccc1F
",-0.1107,0.75640381905,3.1340887669474817
"C[C@H]1CCCN(C(=O)C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C1
",2.2081,0.825499830909,3.8809428884840376
"C[C@@H]1CCc2sc(C(=O)NNC(=O)c3ccccc3Br)cc2C1
",3.7102,0.7432898338959999,2.6944837906387544
"Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1[N+](=O)[O-]
",2.84512,0.6742638480859999,1.9313704108830996
"COCC[C@@H](C)C(=O)Oc1ccc(C(=O)N2CCCC2)cc1
",2.5006,0.597674968304,2.4434145174361412
"CS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
",0.9675,0.818130479456,2.191216271269008
"C[C@H]1CC(N2CC[C@@H]3[C@H](CCC[NH+]3C3CC3)C2)C[C@H](C)O1
",1.474,0.838523170366,5.195503044040292
"Cc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2=O)ccc1F
",3.42762,0.781879290751,2.8218316432299755
"CCN(CC)c1ccc(/C=N/c2ccc(N(C)C(=O)OC)cc2)c(O)c1
",4.1916,0.7581115902169999,2.615060258694429
"CCC[C@H](C)/C([O-])=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
",1.6196,0.331173144872,3.3885150979449348
"O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)C2CC2)c1
",3.9408,0.8672410579100001,1.5868208757971782
"O=C(CSc1nccn1-c1ccc(Br)cc1)c1ccccc1
",4.6098,0.462589622869,1.9463130206482957
"CCCCCC(=O)Nc1cccc(NC(=O)CBr)c1
",3.5388,0.580412353767,1.7839429928713957
"Cc1ccc(CN(CC[NH+](C)C)C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)o1
",2.63204,0.485942784018,3.1057309731651674
"COc1cccc(N2C(=O)N=C([O-])/C(=C\NN3CCCCC3)C2=O)c1
",0.795,0.8254413742030001,3.024704107249232
"CCSc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1
",3.1159,0.740731128275,2.375797961838023
"Cc1ccsc1-c1nc(C[NH+]2CCC[C@H](OCc3ccccc3)C2)c(C)o1
",3.78404,0.682968686222,4.127862889015588
"CCc1cccc(C)c1NC(=O)[C@H](C)[NH+](C)C
",1.02892,0.8138514862430001,3.4744250373752994
"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1C[C@@H](C)O[C@H](C)C1
",3.65114,0.8186877351719999,3.179116611383193
"CCCCOc1cccc(NC(=O)NCc2cn3ccsc3n2)c1
",3.8964,0.617950812646,2.2747725842097988
"C[C@H](C(=O)N[C@@H]1CCOc2ccccc21)[NH+]1CCSCC1
",0.6466,0.877105798556,4.301887678038966
"Cc1ccc([C@](O)(CC(=O)N2CCC[C@H]3CCC[C@@H]32)C(F)(F)F)o1
",3.51912,0.890945996206,3.6787809038706936
"Cc1cc(CN2CCN(C(=O)C[C@@H](O)c3ccc(Cl)cc3)CC2)no1
",2.40432,0.883150886665,2.685273050324604
"CC[C@H]1c2ccccc2CC[NH+]1Cc1ccc(CO)o1
",1.8642,0.897137520397,4.309231962403809
"C[C@H]([NH2+]CC(=O)N1CCc2sccc2C1)c1ccccn1
",1.3524,0.936839936973,3.69154543031748
"COc1cccc(CNC(=O)COc2ccc(Cl)cc2C=O)c1
",2.8563,0.785436348977,1.8860484120270868
"CC(C)(C)OC(=O)NC[C@H]1CCCCN1C(=O)Cc1csc(-c2cccs2)n1
",4.3199,0.7479878898289999,2.939037003118536
"C[C@@H]1SCCC[C@H]1[NH2+]CC(=O)N(C)C
",-0.0779,0.73967604055,4.896324590202765
"Cc1cc(C)c2c(c1)OCC[C@@H]2[NH2+]CCOCCS(C)(=O)=O
",0.75164,0.7627918121100001,3.9966228972107833
"Clc1ccc(OCCOCC[NH+]2CCc3ccccc3C2)c(Cl)c1
",3.03,0.752298698845,3.6034752155687184
"CC(C)c1cc(C(=O)[O-])ccc1[N+](=O)[O-]
",1.0817,0.556550404711,2.752624243064272
"C=CC[n+]1c(SC(=O)O)sc2ccccc21
",3.1449,0.511038792314,3.313739244579102
"Nc1ccc(Cl)c(SCc2ncc(-c3ccccc3)o2)c1
",4.8695,0.526957725199,2.194907176548183
"O=C(CCc1cccc(F)c1)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1
",2.0801,0.792750464591,3.116629355946904
"CCN(CC#N)C(=O)c1c[nH]c2cccc(Br)c12
",2.91608,0.878762113405,2.637358195222685
"CCCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)N2CCCC2)cc1
",4.9226,0.6549134676389999,2.8422441804615044
"Cc1ccc2c([O-])c(C(=O)NCc3csc(N(C)C)n3)cnc2n1
",1.46432,0.7790685176440001,3.008133148421706
"CCC[C@H](O)CN1C[C@@H]2CCC[NH+]2C[C@@H]1C
",-0.1012,0.72343875711,5.35375925058282
"CC(C)(CNC(=O)N1CCCC[C@@H]1CC(=O)[O-])S(C)(=O)=O
",-0.4863,0.7647622697650001,3.6293164815613186
"COc1ncccc1CNC(=O)N1CC[C@](O)(C(F)(F)F)C1
",1.2989,0.890519701141,3.109239505029193
"CCc1nc(NC(=O)C[NH+]2CCC(c3nc(C)no3)CC2)sc1C
",1.10634,0.85463539831,3.8178993198271223
"Cc1ccc(Oc2ccc(NC(=O)N(C)Cc3[nH+]ccn3C)cn2)cc1
",2.9988200000000003,0.7590957538959999,3.125235310669483
"Cc1ccc(NC(=O)COc2ccc(Br)cn2)cc1
",3.17002,0.927556615303,1.7846027896783632
"Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCc5sccc5C4)c3)ccc2o1
",4.197019999999998,0.480288491732,2.444300937828846
"CC[NH2+][C@H](C(C)C)[C@H](CC)c1ccc(F)cc1
",2.9272,0.777598102718,3.8807946736597554
"CC[NH2+][C@H](C)c1cc(F)ccc1OCC(=O)NC(C)(C)C
",1.7635,0.8467129160160001,3.447027460582297
"CCO[C@H]1C[C@H]([NH+](C)Cc2cnc(-c3cccnc3)s2)C1(C)C
",2.4234,0.882953900781,4.520845796469353
"CC[C@H](C)NC(=O)CCNc1c(C#N)c(=O)n(C)c(=O)n1C
",-0.32762,0.774553302235,2.959361176116726
"CCC(=O)Nc1cccc(C(=O)N(C)[C@H](C)c2cc(F)ccc2F)c1
",4.1465,0.850192577474,2.5078147143358205
"CN(Cc1[nH+]ccn1C)C(=O)Cc1ccc(OC(F)F)cc1
",1.6417,0.821137187119,3.2754033067453943
"COCc1cc([N+](=O)[O-])ccc1NC[C@H]1Cc2ccccc2O1
",3.1568,0.645585639442,2.7467127739631216
"COc1ccc(-c2nccc(=O)[nH]2)c2ccccc12
",2.5987,0.760248991537,2.073034677790252
"Cc1cc(C[C@H]2CCCC2=O)c2ccccc2n1
",3.4549199999999995,0.785881352328,2.647699562000032
"O=C(Nc1nccs1)c1cc(-c2ccccc2)cs1
",4.1239,0.7565780083079999,2.066233833634408
"C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)n1cccn1
",2.0821,0.858252418219,2.5210306712894663
"CCc1ccc2n(c1=O)CCc1c-2[nH]c2ccccc12
",3.1151,0.7108778436769999,2.497987148176584
"Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
",2.16112,0.7173083539830001,1.9452213630549318
"CCn1nc(C)c2[nH]c(=S)n(Cc3cc(C)c(C)s3)c21
",3.95035,0.7187262561929999,3.1191429282585705
"COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1
",2.4378,0.6992779119779999,2.9927864871168524
"CN1C(=O)/C(=N/NC(=O)Cc2ccc(Cl)cc2)c2ccccc21
",2.3794,0.8803091234799999,2.058277524453125
"Nc1cc(-c2ccc3c(c2)OCO3)cc[nH+]1
",1.4786,0.791084118544,3.245568442615109
"C[C@]1(C(N)=O)CN(Cc2ccc3[nH]ccc3c2)CCO1
",1.2441,0.89411289926,3.16796461529865
"COc1ccccc1C1(C(=O)N[C@@H](C)Cc2ccco2)CCOCC1
",3.0838,0.8648248853659999,2.900771614788308
"C[C@]([NH2+]Cc1noc(C2CC2)n1)(C(=O)[O-])C(F)(F)F
",-0.9187,0.788505608692,4.461376629828491
"Cc1ccc([C@H]2COCCN2C(=O)NCC(C)(C)c2ccncc2)o1
",3.04372,0.915924636375,3.199788326597625
"CCOC[C@@H]1CCN(C(=O)C(=O)Nc2ccc3oc(C)nc3c2)C1
",1.95972,0.8706287635909999,2.9130091780767984
"CCOC(=O)C1(C)CCN(C(=O)NCc2ncc(-c3ccccc3)o2)CC1
",3.2164,0.803475372499,2.465681606193666
"COCCN1C(=O)c2ccccc2Sc2cc(NC(=O)COc3cccc(C)c3)ccc21
",4.77032,0.5390828491659999,2.2927470266768726
"CC[NH+]1CCC[C@H]1CNC(=O)CC1([NH3+])CCC1
",-1.2755,0.582595077127,5.4955922471316105
"CN(C)C(=O)[C@@H]1CN(Cc2cnn(C(C)(C)C)c2)CCN1
",0.5001,0.899430544427,3.2856487156430267
"O=C1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)CN1c1ccccc1F
",4.6753,0.4178640700370001,2.8827637400435275
"O=c1oc2ccccc2cc1SCc1ccccc1
",4.0853,0.509567952259,1.932685207260782
"O=C1CC[NH+](Cc2cccnc2)CCN1Cc1c(F)cc(F)cc1F
",1.3163,0.913268684409,3.919253982068916
"CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
",2.4982,0.668634749131,2.880831043490732
"Cc1cc[nH+]c(NCc2ccc(Cl)c(Cl)c2)c1
",3.72802,0.875766523388,3.20899350491748
"CC(=O)c1c[nH]c(C(=O)N[C@H](C)c2cccc(N3CCCC3)c2)c1
",3.3085,0.814435204515,2.6394173228731788
"CC[C@H](C)N(Cc1csc(COc2ccccc2)n1)C(C)=O
",3.8691,0.753073584738,2.698022954160706
"CC(C)(C)c1nnnn1CC(=O)NCc1ccco1
",0.88,0.8981569886299999,2.4145334137712524
"O=C([O-])/C=C\N1CC[C@@H](O)C1
",-1.6834,0.514337678424,4.241311099524281
"COC[C@H](C)N(C)c1nc(Cl)ncc1Br
",2.3636,0.799843823708,3.3017358051078904
"Cn1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1
",3.8564,0.744348303478,1.825820599609884
"C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
",3.7854,0.579973856851,2.6837749791927195
"Nc1ccc2c(c1)CN(c1cccc[nH+]1)CC2
",1.6456,0.757579843587,3.4268585818405564
"Clc1ccc(Br)c(C[NH2+]C2CCC3(CC2)OCCO3)c1
",2.8516,0.891733413389,4.032311439255094
"Cc1nc2c(cnn2C(C)C)cc1C(=O)NC[C@@H](C)[NH+]1CCC[C@H](C)C1
",1.7537200000000002,0.86231309489,4.478870246686993
"CCCc1cc(CNC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)on1
",2.9004,0.912088770674,2.869560494040181
"Cc1c([C@H](C)[NH2+][C@H](C)c2ccc([S@](C)=O)cc2)oc2ccc(F)cc12
",4.00332,0.7209556791789999,4.1945824616274
"COC(=O)Cc1ccccc1NC(=O)C[C@H]1CCOc2ccccc21
",3.297,0.834418852168,2.5957139224806163
"c1ccc2c(-c3nnc([C@@H]4CCC[NH+]4Cc4ccnc5ccccc45)o3)nccc2c1
",3.753,0.476179385827,4.080033381353195
"CCCc1noc(CNc2cc(Cl)ccc2C(=O)NCC)n1
",3.0373,0.8095023732879999,2.256934523439858
"COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
",3.4878,0.480146095406,1.7269373338529768
"Cc1ccccc1[C@@H](NCCc1nnc2n1CCCCC2)C(C)C
",3.84232,0.8492008648360001,2.881009453504694
"CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)NC1CC1
",1.789,0.7523169316220001,2.22801565686877
"Cc1ccc([C@@H]([NH2+]Cc2ccccc2Oc2cnccn2)C2CC2)cc1
",3.79202,0.686634607824,3.46970179115225
"COc1cccc(NC(=O)Cn2nc(-c3ccc(F)cc3OC)ccc2=O)c1
",2.7053,0.704549657649,2.0629388007483485
"Cc1cc(Cl)c(S(=O)(=O)N[C@H]2CC[C@@H](C)[C@@H]2C)cc1N
",2.94352,0.8343816112610001,3.3342824597265253
"C[C@@H]1CC(=O)Nc2cc(Cl)c(Cl)cc2N1
",3.136,0.726825046565,2.990581405483125
"O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1csc2c1CCCC2
",4.5747,0.4598655331800001,2.582610102644164
"Cc1csc(NC(=O)N[C@H](C)c2cccc(OC(C)C)c2)n1
",4.12142,0.837964112129,2.5490143221792554
"Cc1ccc([C@H](C[NH2+]C2CCSCC2)N2CCOCC2)cc1
",1.82732,0.903076383072,3.718045126330967
"O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
",3.8247,0.60592364105,2.652042944856296
"COc1ccc(COC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)cn1
",3.3746,0.617033630776,2.2322774894636623
"COc1ccc(Nc2ncccc2C(=O)Nc2c(C)cccc2C)cc1
",4.70294,0.670811505993,1.8714099468441177
"CCCCC(=O)N1CSC[C@H]1C(=O)NCc1cccc(Cl)c1
",3.0479,0.8556352020029999,2.6510733263691435
"C[C@H](NC(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1
",4.2306,0.803428085303,2.145584048497032
"CCN(CC)c1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-]
",3.1411,0.471538755555,2.41889362061203
"Cc1cscc1C(=O)NCc1ccc(C#N)cc1
",2.8582,0.910847642229,2.2363602223720047
"Cn1nnc2c(N3CCN(C(=O)/C=C\c4ccccc4)CC3)ncnc21
",1.1203,0.667977094256,2.4243503396660917
"CCN(CC)C(=O)c1ccc(OCC(=O)NC(C)(C)C)cc1
",2.4621,0.877549210651,1.8936612972128317
"CC(C)NC(=O)C(=O)Nc1cccc(OCc2cccnc2)c1
",2.1237,0.831828001119,1.9496895954590412
"NS(=O)(=O)CCNC(=O)c1ccccc1COc1ccccc1
",1.2839,0.805881735155,1.8863423765241298
"C[C@H](C(=O)OC[C@@H]1CCCCO1)c1ccsc1
",2.9639,0.767469406287,3.173508256350355
"Cc1ncccc1NC(=O)CCOC(C)C
",2.14362,0.832991305607,2.086946727096583
"COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4nccs4)[C@H]3c3ccc(O)cc3)oc12
",3.1887,0.46033841528,3.3628022604835124
"C[C@H]1CN(CC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)CCO1
",0.49,0.8447992367649999,2.4357559449984048
"COc1ccccc1CNC(=O)N[C@H](C)c1ccc(C)cc1
",3.56402,0.8649714986879999,2.122920720910086
"CC(C)C[C@@H](C(=O)Nc1cccc([S@@](C)=O)c1)N1CCCCC1=O
",2.7897,0.85254041772,3.2317020937417187
"Cc1ccc(C)c(S(=O)(=O)/N=C(\[O-])CCc2cccs2)c1
",2.44524,0.626719564605,2.837493753058165
"CCSCCC(=O)N[C@@H]1c2ccccc2C[C@H]1O
",1.9041,0.8044050057559999,3.02871544383905
"CNC(=O)/C(=N\OC)c1ccccc1COc1cc(C)ccc1C
",2.97894,0.6491474037830001,2.263282402153049
"Cc1cc2oc(-c3ccccc3)cc(=O)c2cc1Cl
",4.4218199999999985,0.626972217354,1.9223540717296463
"CCc1ccccc1OCC(=O)N1CCC[C@H]1c1ccc[nH]1
",3.3196,0.903643845326,2.7291555146445763
"COc1ccc(N2C(=O)C[NH+](CCc3ccccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
",0.997,0.6980530116600001,4.2355549382793125
"C1CN=C(NC[C@H]2CCCO2)SC1
",1.2479,0.7366564275730001,3.2357085014015574
"COc1ccc(CN(C(=O)CC2CCC2)c2nccs2)c(OC)c1
",3.8837,0.738439531463,2.396253618469656
"COC(=O)c1cn(-c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)nn1
",2.5228200000000003,0.40759887369,2.2545294381537873
"CCOc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1
",1.27386,0.905791549567,4.406923238467551
"NC(=O)[C@H]1CCC[NH+]1CC(=O)Nc1ccc(OCc2ccccc2)cc1
",0.7367,0.697067815455,3.6508546113831932
"O=C(NCc1cccs1)c1ccc(NC(=O)c2nc3c(F)cccc3s2)cc1
",4.6792,0.47874419063,2.1936554079105264
"NC(=O)c1cnc(NC[C@H](c2ccccc2)N2CCOCC2)c(Cl)c1
",2.3193,0.82707930868,2.6976850763267706
"Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ncccn3)CC2)c2ccc(C(=O)[O-])cc21
",-2.4721,0.5384497786300001,4.501033283247339
"COc1cc(C(=O)NCc2ccc(C)cc2)cc(OC)c1C
",3.25064,0.906748881767,1.7232653496205526
"COC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1
",2.0673,0.787294998346,2.1033729644534542
"CCc1nn(C)cc1[C@@H]1Nc2ccc(OC)cc2C(=O)N1C
",2.1874,0.946585673359,3.1894511443734537
"COC(=O)c1ccc([C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)o1
",4.9241,0.22650164274300005,3.0134838909878665
"O=C(/C=C/c1ccco1)N(CCN1CCOCC1)c1ccccc1
",2.6582,0.762949732043,2.313410485463475
"CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
",3.921,0.405892927869,3.3814129524745016
"CC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2F)cc1
",3.6898,0.883330906582,1.6576749201669168
"C[C@@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1ccc(F)cc1
",0.3377,0.7183753247820001,3.9269240026794905
"O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1COc2ccc(Cl)cc2C1
",2.8280000000000003,0.716289256355,3.2300749908507127
"CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)NCCC3=c4ccccc4=[NH+]C3)c2)C1=O
",-0.2728,0.66344514232,3.5457747232803936
"O=[N+]([O-])c1c(NCc2cccnc2)ncnc1N1CCN(CCO)CC1
",0.5062,0.548469140227,2.4025408740790457
"Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/c1sc2c(c1C#N)CCCC2
",5.1023,0.600491387613,2.838479408391469
"Cc1cc(NC(=O)Nc2ccc(N3CCC(O)CC3)cc2)no1
",2.58812,0.807393129764,2.1234936191276805
"COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc(OC)c1OC
",4.5815199999999985,0.620654053516,2.1403022192188743
"COc1ccc([C@H](C/N=C/c2cc(OC)ccc2O)[NH+]2CCCC2)cc1
",2.2483,0.750990594827,3.90798979115225
"O=C(c1cnc2ccccc2n1)N1CCN(Cc2cccc(Cl)c2)CC1
",3.2412,0.702296675055,1.9852450765081928
"CC(=O)N1CCc2c(nc(N(C)C)nc2N2CCC[NH+]3CCC[C@H]3C2)C1
",-0.2954,0.813595527337,4.584632515749098
"Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1c(F)cccc1F
",1.43752,0.930268892622,2.469708233327566
"CC[C@@H](O)[C@H]1CCCC[NH+]1Cc1ccc(OC)c(OC)c1
",1.4121,0.842270350599,4.297927467616388
"Cc1nc2ccccc2n(CCCC(F)(F)F)c1=O
",3.04742,0.849017290828,2.13585012695647
"C#CCNC(=O)N1CCC[C@H]1c1nc2ccccc2s1
",2.776,0.857353848849,2.8543713862046958
"COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nn1
",3.8318,0.6878582776919999,2.1908622455173643
"Cc1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1
",2.2650200000000003,0.92812658019,1.8174254107760528
"C[C@@H]1CN(C(=O)Cc2cccc(F)c2F)CC[C@H]1[NH3+]
",0.9862,0.8669577867039999,3.59876032579908
"COc1ccc(C2=NCC(=O)N(Cc3ccc(C)cc3)c3sc4c(c32)CCCC4)cc1
",5.328119999999998,0.542415865761,2.528569857448552
"O=C(Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2)c1cc2ccccc2[nH]1
",4.4995,0.678919744491,2.232597788565103
"CCn1cc(C(=O)Nc2cc(C(=O)N(C)C)ccc2F)cn1
",1.9962,0.943958792134,2.0936610494944485
"COc1ccccc1OS(=O)(=O)c1ccc(Br)cc1Br
",3.9879,0.675583097218,2.020138452734095
"CN(CC1CCCC1)C(=O)Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1
",3.2932,0.8074409313609999,2.760224868075328
"C[C@@H](O)C[C@@H](C)CNC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",2.056,0.751989327279,2.9803533135566718
"CC(C)[C@H](C(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)c1ccccc1
",4.2841,0.757710383334,2.8114768725887807
"C[NH2+][C@@H]1C[C@@H](C)C[C@H](C)[C@@H]1SCC[NH+](C)C
",-0.1395,0.714084640129,6.191115887434341
"CCOc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1C(C)C
",3.69172,0.806369702042,2.093349511032912
"CCSc1cncc(N2CCC(Oc3cccc(C#N)c3)CC2)n1
",3.50808,0.7587132194239999,2.616030825968039
"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C[C@@H]2CN(C)CCO2)C1=O
",0.0786,0.8198195759710001,3.694727495064409
"Cn1c(C2CC2)nc2cc(NC(=O)CCNS(C)(=O)=O)ccc21
",1.3285,0.841310455931,2.2795793334133934
"CC[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1
",2.51772,0.7609521900380001,3.0262157930893947
"Cc1ccc(NC(=O)CC2C[NH2+]C2)c(C)n1
",0.22024,0.7841769577709999,3.2463701536700107
"O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",2.9052,0.882559642407,3.9580796132499017
"C[NH+]1CCCN(C(=O)C2CCN(c3ncccn3)CC2)CC1
",-0.56,0.8282704073489999,3.6870540723368848
"COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC
",2.83154,0.7803305243800001,1.9421973464534064
"CC(C)[C@H](NC(=O)N(C)[C@@H](C)C1CC1)c1nnc2n1CCC2
",2.3613,0.90883510514,3.5129881714139817
"O=C(CCc1cccs1)NCCc1nc2ccccc2[nH]1
",2.9159,0.7287243833,2.08433121348428
"O=C(c1ccc(O)cc1)N1CCN(Cc2cc(F)ccc2F)CC1
",2.6284,0.936631908846,1.8719730754832309
"C[C@H](N[C@H]1CCc2ccccc21)C(=O)Nc1cc(F)ccc1F
",3.5689,0.88321867503,2.7472830487395203
"Cc1ccc(/C=C/C(=O)NN2CCOCC2)cc1
",1.37162,0.8278404434559999,2.189787023625051
"Fc1ccc(-n2ccc(CSc3nccs3)n2)cc1
",3.7602,0.665602670318,2.375930262205836
"COc1ccc(F)cc1NC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1
",3.1895,0.7905625248170001,2.3670446540435592
"Cc1cc(C[NH+](C)CCCOc2ccc(C#N)cc2)no1
",1.3385,0.7887777989560001,3.6840759221207584
"Cc1cc(N)n([C@@H]2CCOC2)[nH+]1
",0.15422,0.665569660771,4.680214315585115
"CCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4C)c3C)C(=O)N=C2S1
",5.1201300000000005,0.347400902987,2.995778323504629
"Cc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1
",3.21122,0.582522311528,3.1053430541681677
"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1cccc2cccnc12
",3.2127,0.259068407262,2.7249725116267065
"COc1cc(N[C@H]2CCC[NH+](Cc3ccc(-n4cncn4)cc3)C2)cc(OC)c1
",1.9439,0.644908347971,3.973284939368361
"Cn1ccc(C[NH+](CCCO)Cc2ccc(Cl)c(Cl)c2)c1
",2.2994,0.803839543245,4.039678633985166
"COc1ccccc1CNC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12
",2.5814,0.914617040361,2.9415114350192515
"Cc1cc(N2CCN(CC(=O)NC3CC3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
",1.76082,0.590238719296,2.249569987187268
"CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)o1)c1ccccc1
",4.0462,0.6225144650819999,2.5441103514387
"Nc1nc(C(=O)Nc2ccccc2)cs1
",1.9776,0.815388887044,1.7291452833835237
"NC(=O)[C@@H]1CCCN1C1CC[NH+](C2CCCC2)CC1
",-0.07400000000000001,0.7736716671349999,4.3630135529054135
"O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NCc1nc2ccccc2s1)CC3
",4.9022,0.375069083828,3.0354803573959885
"COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccco3)ccc21
",4.48808,0.425769206884,3.0189506783181828
"O=C(Cc1c(F)cccc1F)N[C@@H]1CCc2ccccc21
",3.3110000000000004,0.905389678192,2.431665922120759
"CC(C)Cc1ccc([C@@H]2OCCC[C@H]2C[NH2+]C(C)C)cc1
",3.3246,0.838869112863,3.753236544176996
"Cc1cc2c(cc1C)=[NH+]C(c1ccc(OCC(N)=O)c(Cl)c1)[NH+]=2
",-2.06626,0.6390829119179999,3.7300419364353723
"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]1Cc1csc(-c2ccco2)n1
",2.4751,0.85453672444,4.351066364596717
"Cc1cc(C)c2c(C[NH+]3CCC(C)CC3)cc(=O)oc2c1
",2.22464,0.861423268002,3.6639604392066154
"CCNC(=O)c1cccc(NC(=O)CN2CCOC[C@H]2CC(C)C)c1
",2.1217,0.7955980488140001,2.684299362041056
"CSCCc1nc(C2CC2)nn1C1CCCCC1
",3.5662,0.7954617222149999,2.8151086212581866
"CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cnn(-c2ccccn2)c1C
",-0.8532799999999999,0.800439988273,3.7193196388831447
"CCC[C@H]1C[C@@H]1NC(=O)Nc1ccccc1-n1nc(C)nc1C
",3.19424,0.87699382079,3.2188383150117086
"CCN(CC(=O)Nc1c(C)cccc1C)c1ccc([N+](=O)[O-])cn1
",3.07164,0.642324802229,2.260503433360647
"C[NH2+][C@H](CCO)CN1CC[NH+]2CCCC[C@@H]2C1
",-2.3164,0.538099684147,6.024719505468912
"C[C@H]1CCCCN1C(=O)c1cc(Br)cc(Br)c1Cl
",4.8796,0.593968154304,2.8101768956553883
"COc1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1OC
",1.7987,0.837978885478,2.7000508849149436
"O=C(CN1C(=O)C(=O)N(CC[C@H]2CC=CS2)C1=O)C1=NC=CC1
",1.114,0.543719016625,4.021036926733428
"CCCC[C@@H](Cc1cccc(F)c1F)[NH2+]C(C)C
",3.0379,0.763347512481,3.6420114325470663
"O=C(N[C@H]1C[C@H]1c1cccc(Cl)c1)c1c[nH]c2ccc([N+](=O)[O-])cc12
",4.0154,0.527502179876,3.0158524967743983
"CCSC1(CNC(=O)Cc2ccc(-n3cccc3)cc2)CCOCC1
",3.4383,0.807244202172,2.8933287914980315
"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
",0.4920000000000001,0.615534087027,3.713069034986989
"COc1cccc(C[C@H](C)NC(=O)N2CC[C@H](C)C[C@@H]2C)c1
",3.4562,0.905577848385,3.0525814536282487
"Cc1ccc(C(=O)N(C)C)cc1NC(=O)N(C)[C@H](C)CC#N
",2.4627,0.927280956743,2.75820759521487
"CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1
",2.7587,0.7282899415880001,2.686375620803055
"CC(=O)c1ccc(OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
",4.19144,0.512635326169,2.003094572072684
"COCCOCCNC(=O)[C@H]1COc2ccccc2C1
",1.0169,0.767644123175,2.5651276196264465
"COC[C@@H](N[C@H]1CCOc2cc3c(cc21)OCO3)c1ccc(F)c(F)c1
",3.4944,0.861562297989,3.352431226767808
"CCOC(=O)c1ccc(CNC(=O)c2ccnc3ccccc23)o1
",2.9345,0.723246718805,2.0303445096756363
"CN(Cc1ccc(Cl)cc1)C(=O)N[C@@H](c1nccs1)C1CC1
",4.0892,0.860728757858,2.8026820112326654
"Cc1cccnc1[C@H](NS(=O)(=O)CCC1CC1)C(C)C
",2.80662,0.836021578822,3.0266188663107965
"Cn1cc[nH+]c1CCNC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1
",-0.0745,0.821382516734,3.729767768634463
"CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)CC1
",2.2995,0.791659715601,3.0461504368195307
"Cc1cc(F)cc(S(=O)(=O)N[C@H](C)CCc2cccn2C)c1
",2.77222,0.883017768186,2.9001833511830384
"C[C@@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccc(-n3cncn3)cc2)C[C@@H](C)O1
",0.9238,0.8785880679970001,4.609512450932966
"COc1cc(Cl)c(C)cc1NC(=O)Cn1nnc(-c2cccs2)n1
",3.01072,0.745097003317,2.3016945686959005
"CC(=O)N(C)Cc1cccc(NC(=O)N(Cc2ccco2)C[C@@H]2CCCO2)c1
",3.471,0.774664897349,2.8101233078897145
"C[C@@H](CCCO)NC(=O)C1=NN(C)C(=O)CC1
",-0.1282,0.72528200138,2.9849666427264694
"Cc1nc2ccc(N(C)C(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2s1
",4.09794,0.510852892015,2.303904831962047
"CCCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
",3.06832,0.687506268161,2.0878806813711304
"O=C(CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
",4.1739,0.634924352845,2.107728725974157
"CCOC(=O)CNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1
",-0.0758,0.704589947984,2.614811481899496
"CS[C@@H](C)C(=O)N(C)Cc1csc2ccccc12
",3.6112,0.8301985056450001,2.80783757383435
"O=C(COc1ccc(F)cc1)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1
",3.8964,0.625296166709,2.7042682704758008
"C[C@@H](OC(=O)c1ccncc1)C(=O)Nc1nc(-c2ccccc2)cs1
",3.3891,0.6972555851700001,2.4079908455575403
"C1CC(C[NH+](C2CCSCC2)C2CC2)CC[NH2+]1
",-0.0973,0.742353490115,5.7977825758368375
"CC(C)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)o2)cc1
",3.4112,0.53545508071,2.7219093464534065
"C[C@@H](C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1cccs1
",3.6078,0.848538396668,2.890276280424601
"CCC[C@@H](Cc1ccccc1)NC(=O)c1cnc2cc(C)ccn2c1=O
",3.14412,0.73336996008,2.6772976331480915
"Cc1ccc([C@@]2(C(C)(C)C)CCC[NH2+]2)cc1
",2.59362,0.74399213714,3.9950071406732857
"CCOc1cc(/C=C2/SC(=S)N=C2[O-])ccc1OCc1cccc(F)c1
",3.9348,0.678289827015,2.7496471609813327
"C[C@H](c1nc(Cc2ccc(Cl)cc2)no1)[S@@](=O)C1CCCC1
",4.0661,0.793982409779,3.4918297098755198
"C[C@@H](C1CC1)N(C)C(=O)c1csc(C#CCCO)c1
",2.3525,0.859120753828,3.429316807343284
"CNC(=O)NC(=O)[C@@H](C)Nc1ccn(Cc2ccccn2)n1
",0.5824,0.7641597904530001,2.8715688598679034
"CC(=O)Oc1ccc2occ(/C=N/NC(N)=O)c(=O)c2c1
",0.7205,0.379065125122,2.5110372543844264
"Cc1cccc(C)c1C[NH2+]Cc1ccc(OC(C)C)nc1
",2.7492400000000004,0.8813561354620001,3.1367786921401217
"O=C(CSc1ccnc2ccccc12)Nc1ccccc1[N+](=O)[O-]
",3.8738,0.419139343882,2.011449526398044
"C[C@@]1(C(=O)Nc2c(F)cc(F)cc2-c2ccccc2)CC1(Cl)Cl
",5.1542,0.727806592289,2.819276838930413
"O=C(CSc1nnc(N2CCCC2)n1Cc1ccco1)N1CCc2ccccc2C1
",3.1966,0.5590406020040001,2.4361222609145092
"C[NH+](CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)Cc1cccc(F)c1
",0.1199,0.818225967388,3.8602612373052163
"O=C(C=C1CCSCC1)N1CCC(C(F)(F)F)CC1
",3.2407,0.680780765957,3.121298580679815
"COCCc1noc([C@@H]2CCC(=O)N(C3CCCC3)C2)n1
",1.9071,0.8341854190449999,3.017389818715968
"N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
",2.68918,0.63077912376,2.778662399390747
"COc1ccc([C@H](C)N(C)C(=O)Nc2cc(C(=O)NC3CC3)ccc2C)cc1
",4.12072,0.760640691144,2.463185940257347
"C[C@H]1CCC[C@H](C)N1C(=O)CN(C)c1ccccc1F
",3.0514,0.8384020511910001,2.9620990711571227
"Cc1onc(-c2ccccc2)c1-c1nnc(CN2Cc3ccccc3C[C@H]2C(N)=O)o1
",3.11222,0.526098815479,3.0002929283679096
"Cc1cccc(C(=O)N[C@@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)c1F
",2.54562,0.877048418832,4.041451345369493
"CCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O
",2.53982,0.7435349368970001,1.8642151686011488
"C[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)[C@H]1CCOC1
",3.807080000000001,0.779016952164,3.0562093907924943
"COc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1Cc1ccccc1
",1.7215,0.703146224859,2.409291010392703
"Cc1ccc(NC(=O)CS(=O)(=O)c2nccn2C)c(Br)c1
",1.90342,0.894523546613,2.4561642682054483
"Cc1nc2cc(-c3ccccc3)nn2c(C)c1CC(=O)Nc1ccccc1
",4.19434,0.5727438741800001,2.03730998550666
"Cc1nc(N2CCCC2)cc([C@H]2CCCN(c3cccc(C#N)n3)C2)[nH+]1
",2.455,0.850754448573,3.786026285079376
"CCc1nn(C)cc1CNc1ccccc1C[NH+](C)C1CCCCC1
",2.942,0.804490542955,3.8384543070960007
"COCC(=O)Nc1cccc(NC(=O)NCc2cccc(Cl)c2)c1
",3.2466,0.738049798495,1.7888737542162616
"O=C(c1cn(Cc2c(F)cccc2F)nn1)N1CCC[NH+](Cc2cccnc2)CC1
",0.9306,0.6859661476919999,3.8210269710315554
"Cc1cccc([C@@H](C)NC(=O)N2CC[C@@H]([N+]3=CCCC3)C2)c1C
",3.02544,0.845990785944,3.9105474274377436
"CC[C@@H](NC(=O)[C@@H](C)NC(C)=O)c1ccc(Cl)cc1
",2.4319,0.871225511479,2.574249413860338
"CC(C)[C@@H]([NH2+]Cc1ccc(Cn2ccccc2=O)cc1)c1cccnc1
",2.7523,0.7098651474400001,3.4056310219214816
"CC(C)[NH+]1CCN(CC(=O)NCc2ccccc2C[NH+]2CCC[C@@H](C)C2)CC1
",-0.2735,0.622544422966,4.852711397351426
"O=C(c1ccncc1)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccc(Cl)cc1
",1.2555,0.726493375674,3.853957799790451
"N#Cc1ccncc1N[C@@H](c1cccc(Cl)c1)c1ccccn1
",4.2031800000000015,0.751165343315,2.8493636246050187
"O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(c2ccc(F)cc2)CC1
",4.1872,0.668375135278,1.9471875002995611
"N#Cc1ccc(OC[C@@H](O)C[NH+]2CCC[C@@H]2Cn2cccn2)cc1
",0.24198000000000006,0.782486654014,4.444152352422141
"Cc1ccc(O[C@@H]2CCO[C@]3(CCSC3)C2)c(N)[nH+]1
",1.82482,0.904307442304,5.2380041013983725
"[O-][n+]1ccccc1OCc1cc(Br)ccc1F
",2.8006,0.641020563295,2.584990620302096
"CC[C@@H](NC(=O)N(C)CC1CCC(C)CC1)c1ccncc1
",4.0004,0.861749702348,2.7947785372872573
"O=C(COc1ccc(F)cc1Br)Nc1ccc(O)cc1
",3.3113,0.8250672698360001,1.7241270591277011
"CN(C)C(=O)CNc1nc2ccccc2s1
",1.7964,0.888187439695,2.0446777061175627
"Nc1cnn(-c2ccccc2)c(=O)c1O
",0.5203,0.7216056777750001,2.2258693825401803
"CCSc1ccc(Cl)cc1NC(=O)N(C)Cc1nnc(C)n1C
",3.55282,0.814813660441,2.5358892235232844
"O=C(c1cnc2ccccc2n1)N1CCC[C@H]1c1cccs1
",3.6686,0.705837324806,2.6300271381652878
"[NH3+][C@@H]1CCC2(C[C@H]1Sc1ccncc1)OCCO2
",1.0798,0.882488749116,4.676597273402648
"Cc1cc(N2CCCC2)ccc1NC(=O)CO/N=C(/N)Cc1cccnc1
",2.46022,0.44519061569,2.3525638316605058
"COc1ccc([C@@H]2CCC[NH+]2CN2C(=O)C(=O)c3ccc(OC)cc32)cc1
",1.6106,0.823176512006,3.9300640827585527
"N#Cc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C[C@H]2CCCO2)cc1
",2.85468,0.559368097803,3.3463032748537573
"[N-]=[N+]=[NH+]Cc1cc(O)cc(C[NH+]=[N+]=[N-])c1
",-0.826,0.34785363938,5.181733118803917
"CC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1Cl
",4.9208,0.560893273156,1.8770974001537049
"CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccc2[nH]c(CO)nc2c1
",2.5131,0.570992255615,2.3816336541457144
"Cc1ccn2c(C(=O)N3CCC[C@H](Cn4cc(C5CC5)nn4)C3)c(C)nc2c1
",2.97244,0.693073029607,3.24812215404356
"CCC([NH3+])(CC)C(=O)N[C@H]1CCC[C@@H]1C#N
",0.59558,0.746561619438,4.330015829826005
"CCS(=O)(=O)CCC[C@@H]([NH2+]C)[C@H]1C[NH+]2CCN1CC2
",-2.6542,0.5670432203119999,6.37302739636213
"O=C(NCCCSc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
",3.2484,0.530917049277,2.7665993848246586
"CC[C@H](C)C[C@@H](C)NC(=O)NC1CCC(O)CC1
",2.4138,0.707229809293,3.0359418728722005
"Cc1ccc(/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)cc1F
",2.5204,0.460325736629,2.9750816633767037
"C[S@](=O)c1ccc(C[NH2+]C[C@@H]2C[C@@H]2c2ccccc2)cc1
",2.2911,0.873901581438,4.097099951425993
"CN(C)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc(Cl)n1
",3.4808,0.7009472325849999,2.482496523283901
"Cc1ccc([C@@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)[NH+](C)C)cc1
",3.22744,0.659373594629,3.3805455268246263
"C=CCNC(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C
",3.1017200000000003,0.8032337710009999,2.8921707165383364
"Cc1cc(C(=O)N2CSC[C@H]2C(=O)Nc2cccc(C)c2C)on1
",2.75366,0.920616248554,2.8846173904088026
"CC(C)Cn1cnc2c(NC(=O)c3ccccc3)nc3ccccc3c21
",4.4928,0.567279796146,2.141714412540584
"Cn1c(Cl)cnc1C[NH+]1CCC[C@@H]2CCC[C@@H]21
",1.4209,0.8562687357690001,5.07140333592417
"CN1C[C@H](C(=O)N[C@H]2CCOc3ccccc32)CC1=O
",1.1047,0.8899494236669999,2.9760059537482166
"Cc1ccccc1C[C@]1(CO)CCCN(C(=O)Cn2nc3ccccc3n2)C1
",2.58352,0.738935903717,2.9973567694281744
"CCn1c(=O)c2ccn(CC(=O)N3CCCc4ccccc43)c2n(CC)c1=O
",1.9839,0.6987093691509999,2.5757950811767816
"COc1ccccc1[C@H](NC(=O)c1ccn(C)c(=O)c1)c1ccccn1
",2.3083,0.768282519068,2.714927362877821
"C[C@H]1CCC[C@@](C(=O)Cc2ccc(F)cc2)([NH+](C)C)C1
",2.0307,0.8982447676530001,3.945218791436844
"CCN1C(=O)N(CCc2ccccc2)C2(CC[NH+]([C@@H](C)COC)CC2)C1=O
",0.9656,0.73424995623,4.333124411369046
"Cc1ccc(C)c(NC(=O)[C@H](C)[S@@](=O)Cc2ccc(F)cc2Cl)c1
",4.37184,0.8163193321369999,3.0125947779805573
"CCC1(CC)CN(c2c(C)ccc(N)c2C)C1
",3.5120400000000003,0.7895845893269999,2.715374274148248
"Cc1cc(N(C)C)ccc1CNC(=O)C=C1CCSCC1
",3.13062,0.8559575374609999,2.8391802566772792
"O=C(Cc1ccccc1[N+](=O)[O-])N[C@@H]1C=C[C@H](C(=O)[O-])C1
",-0.0519,0.47742303669,3.6835207954021
"CCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1
",3.9037,0.648110910967,1.9508130206482972
"COc1c(C)cnc(C[NH+]2CCC(N(C)Cc3[nH]cc[nH+]3)CC2)c1C
",0.52854,0.818734329414,4.681439318516838
"COc1ccccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1
",5.1673,0.600246493543,2.1608480900254
"NC(=O)C1(NC(=O)C[C@H]2C=CCC2)CCCC1
",1.257,0.72959127268,3.225301383529146
"CCCCCc1ccc(OS(=O)(=O)c2cn(C)cn2)cc1
",2.9205,0.577588419633,2.3659163714100053
"N#Cc1c(F)cccc1NC(=O)[C@@H]1SCCc2sccc21
",3.72798,0.891592453283,3.2783489990438355
"CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(N(C)C)cc1
",3.13808,0.609197859363,2.4981444233764822
"CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NC2CCCC2)c1C
",3.73294,0.628150879846,2.1449743232306258
"CCC(CC)([C@@H](O)Cc1cc(OC)ccc1Br)[NH+](C)C
",2.0644,0.796883403917,3.924800288662029
"O=C(c1ccc(Cl)cc1)n1c(S)nc2sc3c(c2c1=O)CCCC3
",3.9674,0.498347983176,2.5852923062524624
"Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)C1CC[NH+](C)CC1
",1.92132,0.899429506058,3.4258583867725245
"CN(CC(=O)OC[C@@]1(C)CCCO1)Cc1ccccc1
",2.2307,0.749387742985,2.8487476112500687
"Cc1ccc(F)c(C(=O)Nc2cccc(C(=O)[O-])c2)c1
",1.74992,0.931966132481,2.142186005181648
"O=C(CCC(=O)N1CCC([C@@H](O)c2ccccc2)CC1)N1CCOCC1
",1.5976,0.8735104427860001,2.6151393296137897
"C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1Cc1cnc(C2CC2)s1
",2.7564,0.894070206806,4.9904356628149475
"CCCNc1cccc(CN2CCC[C@H]2C(N)=O)[nH+]1
",0.7723,0.809302072095,3.9235981682900296
"CC(C)CN(C(=O)C[C@@H]([NH3+])c1ccccc1)C1CCCC1
",2.7869,0.854628261595,3.1445388686657387
"COCc1nc(C)cc([N-]S(=O)(=O)c2ccc(N)cc2)n1
",1.90772,0.84999613299,3.315209933429517
"O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2ccnc(Cl)n2)C1
",1.9154,0.7597719004600001,4.0713173598576144
"CC[C@H](NC(=O)N(C)[C@H](CC)CSC)c1ccc(F)cc1F
",4.1989,0.780409842368,3.418931404790774
"CC[C@H](CCO)NC(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1=O
",2.2956,0.734805584032,3.0625924287798143
"C[C@@H](O)[C@@H](NC(=O)CN(C)C(=O)c1cccs1)C(=O)[O-]
",-1.5644,0.699152890616,3.399917068254366
"COc1cc([C@H]2Nc3c(C(=O)NC4CCCCC4)cccc3[C@@H]3C=CC[C@@H]23)ccc1O
",5.2898,0.569478030683,3.4501052300564985
"CC[C@@H](c1ccccc1)[NH+](C)C
",1.2822,0.694116229102,3.748173303655868
"[NH3+][C@H]1c2ccccc2CCC[C@H]1CCSc1ccccc1
",4.1045,0.642430293153,3.3579455066196937
"CC(C)CC(=O)OC[C@H]1CC[NH2+]C1
",0.159,0.651843244468,4.349573590158954
"CCc1cc(CNC(=O)COc2cccc(C(C)=O)c2)on1
",2.1348,0.795287010871,2.1167958137624385
"N#CSc1ccc(Br)cc1[N+](=O)[O-]
",2.93048,0.351016034609,2.6078911785802528
"COc1nc(-c2ccccc2)nc(C)c1CC(=O)[O-]
",0.75302,0.821239811969,2.5244457504911355
"COc1cc(Br)c(S(N)(=O)=O)cc1C(=O)N[C@@H](C)Cc1cccs1
",2.5276,0.730475463257,2.7888935080454718
"COc1ccc([C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[NH+]2CCCC2)cc1
",-1.2091,0.613555130072,3.9511239539790464
"COCC[C@H](C)C(=O)N1CCC(OCc2ccccc2C)CC1
",3.17522,0.763552013671,2.659702252177216
"CC[C@@]1(c2ccc(NC(=O)c3ccc(F)c(NC(C)=O)c3)cc2)CCC(=O)NC1=O
",3.1208,0.649131792527,2.8045467051404036
"CCOc1ccc(N[C@H](C)c2ccccc2F)cc1CO
",3.8898,0.8197440621780001,2.4069448660581774
"COc1ccc(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)cc1C
",3.51262,0.736456477707,2.040393370744903
"CC(=O)n1nc(-c2ccncc2)nc1SCC(=O)Nc1cccc(Cl)c1
",3.3844,0.66159668626,2.3539427950769656
"Cc1oc2ccc(OCC(=O)c3ccccc3)cc2c1C(=O)OC(C)C
",4.56812,0.4590548526780001,2.108998720232892
"COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c1C
",3.94074,0.324610769998,2.6715924233764827
"O=C(OCc1cc(-c2ccc(F)cc2)on1)c1ccccc1S(=O)(=O)C(F)F
",3.834,0.555316693612,2.365605769514733
"O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ncccn1
",2.0422,0.7956178957629999,2.1071257869598483
"Cc1sc(=O)n(C/C=C/CS)c1C
",2.01264,0.6074995979,3.4286160137450894
"Clc1ccc(-n2cc(-c3ccccc3)c3c(NCCCn4ccnc4)ncnc32)cc1
",5.4396,0.339829228978,2.4530547069468795
"O=C(NC(=S)Nc1ccc(F)cc1)C1CCCC1
",2.8289,0.8032151678899999,1.829875154498703
"Cc1cccc(NC(=O)CN(C)c2ncccc2F)c1C
",2.91244,0.932114905945,2.1125258485488807
"C[C@@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN(C(N)=O)C1
",-1.5782,0.669081489197,3.4259804325268326
"O=C(Cc1cccc(F)c1F)NC[C@@H]1CN2CCCC[C@@H]2CO1
",1.8768,0.925193457356,3.1257076641241337
"O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)C2=CCCCC2)CC1
",4.5084,0.6853706948630001,2.509544616535619
"CCOc1cc(C)ccc1NC(=O)CSc1cccc(OC)c1
",4.13312,0.7453465218780001,1.8443459268199884
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@H](C)[NH+]1CCCCCC1
",1.31604,0.8900880150339999,4.514091882935257
"CCSCC[C@@H](C)[NH+](C)CC1=Cc2ccccc2OC1
",2.5088,0.775063687574,4.361663443626759
"O=C(NC(C1CC1)C1CC1)c1ccc(Cl)cc1
",3.2584,0.8578067093780001,1.944218791333192
"C[NH2+]C[C@]1(c2ccc(F)cc2Cl)CCC[C@H]1C
",2.7301,0.852302785142,4.1086642602248995
"COc1ccc(C[C@H](CO)c2ccccc2C)cc1F
",3.46132,0.8849929187090001,2.437294965211894
"N#Cc1cccnc1N[C@@H]1CCCC[C@H]1O
",1.66868,0.796727141469,3.0393692093079974
"C[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)CCc1cnn(C)c1
",1.7301,0.735683106964,2.708376517848528
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)COc3ccccc3Cl)C2)c1
",2.9557,0.7009646485529999,2.7583013604297073
"CO[C@@H](C)C(=O)Nc1cccc(NS(=O)(=O)c2cc(C)ccc2F)c1
",2.90832,0.816311402819,2.4730893749693053
"Cn1cc[nH+]c1[C@@H](Nc1ncc(C(N)=O)cc1Cl)c1ccccc1
",2.188,0.746955736956,3.700018454094897
"CCOc1ccccc1CNC(=O)[C@@H]1CCCN(c2nccc(C)n2)C1
",2.71652,0.859762130909,2.5685756373060955
"CC(C)[NH+](CCCNC(=O)c1ccc2c(c1)CCC(=O)N2)C(C)C
",1.3929,0.667943180646,3.1915502865075016
"COc1cc(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc(OC)c1Br
",4.4697,0.576737385363,2.7368936481419954
"Cc1noc(C)c1CSc1ncccc1C(=O)Nc1cccc(C(F)(F)F)c1
",5.24984,0.5640763960549999,2.3119607991005324
"O=C(Cc1cc(F)ccc1F)N1CCc2c1cccc2[N+](=O)[O-]
",3.0048,0.638601267885,2.3489703018199872
"O=C(NC1CC1)C(=O)N1CCN(c2ccc(F)cc2)CC1
",0.7529,0.8320863460860001,1.9477953805364727
"O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cccnc2)cc1
",3.6828,0.643159869563,3.3422782345122943
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1cccnc1Cl
",4.0916,0.764441336199,2.5161732165504684
"CSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1
",4.2610199999999985,0.4399496501199999,2.210949054357988
"CC(=O)c1cccc(NC(=O)Cn2cc(I)cn2)c1
",2.329,0.665664416114,2.105364473277783
"CCNC(=O)c1cccc(NC(=O)N2CCc3sccc3C2)c1
",3.088,0.897663566403,2.122125786959847
"O=C([O-])[C@H]1CC[C@H]2CCCC[C@@H]2[NH+]1[C@@H]1C[NH+]2CCC1CC2
",-1.9805,0.658398215494,7.04043505877193
"CC(C)S(=O)(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1N
",2.0645,0.8688577155030001,3.1913634346593938
"Cc1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
",1.37484,0.543785364896,2.267414111526172
"O=C(NCc1cc2ccccc2[nH]1)c1cnc([C@@H]2CCCO2)s1
",3.4059,0.756066259633,3.0465394502280336
"O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
",3.6075,0.648487140453,1.9506456444127915
"C[C@@H](NC(=O)CN1C(=O)CNC1=O)c1ccccc1
",0.4156,0.787260141329,2.4585090536311043
"CN(Cc1nccn1C(F)F)C(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",4.2524,0.714904888852,3.202896261419129
"O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3
",4.865,0.496419793862,2.0786261306402896
"CC(C)NC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1
",3.0675,0.8809517662690001,1.8853586139132648
"O=C(CCc1cc(Cl)cs1)N1CCC[C@H]1c1ccccc1
",4.6978,0.7642656532350001,2.6936077253994477
"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)c1ccc(-n2ccnc2)cc1
",2.4156,0.946953226327,3.522967593134229
"C[C@H](NC(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C)c1cccc(Cl)c1
",1.5709,0.929236817725,3.640057049720278
"CCCC[C@H]1CN(C(=O)c2ccnn2C)Cc2ccccc2O1
",3.0137,0.862224918129,2.864021165571515
"CN(Cc1ccccc1N1CCOCC1)C(=O)Nc1ccccn1
",2.5821,0.935805443847,2.129035880913096
"O=C(CSc1nccn(-c2ccc(F)c(F)c2)c1=O)NC1CCCC1
",2.6616,0.824615040986,2.3299762632622336
"Cc1cc(-n2c(C)cc(C(=O)CN3CCC(O)CC3)c2C)no1
",2.02996,0.877929384533,2.4606287152815263
"CC(=O)Nc1c(C)cc(NC(=O)N(C)CCOc2cccc(C)c2)cc1C
",4.11296,0.77438317685,2.158186668698729
"Cc1ncccc1NC(=O)c1ccccc1OCc1cscn1
",3.67782,0.7559240081990001,2.1821110703331907
"Cc1ccc2c(c1)CCN2C(=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1
",3.4311199999999995,0.839725800134,3.22648507632677
"CCOc1cc2c(cc1OCC)[C@H](C(=O)[O-])[C@H](c1ccc(OC)c(O)c1)N(C)C2=O
",1.8586,0.74137299644,3.491011529892246
"CCN1C[C@H](C(=O)N(C)[C@@H]2CC[NH+](Cc3ccccc3)C[C@@H]2C)CC1=O
",0.8067,0.860264982597,4.520088483876231
"O=C1CCC[C@@H]([NH+]2CCCC[C@H]2CCO)C1
",0.3179,0.744187444814,5.1346017743776855
"Cc1c(NC(=O)N(C)Cc2cccc(C#N)c2)cccc1[N+](=O)[O-]
",3.4388,0.673110012293,2.154662174619389
"CN1CCN(c2ncnc3ccc(N)cc23)C(C)(C)C1=O
",1.269,0.8078509918919999,2.8251157689732835
"O=C(c1cccc(OCC2CCCCC2)c1)N1CCc2nnc(-c3ccccn3)n2CC1
",3.9977,0.589066647939,2.4257133213433058
"C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)/N=c2/sccn2C)cc1
",2.9960000000000004,0.8017975323019999,3.2139043793041133
"O=C(OC[C@H]1CCCO1)c1ccc(COc2ccc(F)cc2)o1
",3.3335,0.7502434128929999,2.549507597050484
"O=C(NCC1(CN2CCOCC2)CCCCC1)N[C@@H]1CC[NH+](CC2CC2)C1
",0.6355,0.619479657471,4.327860941595919
"CCc1ccsc1C(=O)N1CCC[C@H]1c1cc(C)on1
",3.58422,0.846168278424,3.0149573278492583
"COc1ccc(NC(=O)C[NH+](C2CC2)[C@@H](C)C2CC2)cc1Cl
",2.1329,0.810017023123,3.912899709875521
"CCc1nn(C)cc1CNC[C@@H](O)c1ccc(Cl)s1
",2.5206,0.8603255092540001,3.201417907041844
"Cc1cccc(CCC(=O)[C@@H](C#N)c2nc(C)cc(C)n2)c1
",3.2109400000000003,0.835732269189,2.8664249148652576
"CN(C(=O)Nc1cnn(C(C)(C)C)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
",2.0675,0.915161197487,3.6932123299501134
"C[NH+]1CCC(N[C@H](CO)c2ccc(Cl)c(F)c2)CC1
",0.7792,0.778125584984,4.082746499204399
"C[C@](O)(CNC(=O)Cc1ccccc1Cl)c1ccccc1
",2.9064,0.8846001957709999,2.3830989729682166
"CC(C)(C)C(=O)CC1=NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
",4.8729,0.386672758352,2.7820698823250005
"O=C([O-])C[NH+]1CCC2(CC1)CC(=O)N2
",-3.3263,0.467504361139,5.499555316530525
"Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3N3CCC(C(N)=O)CC3)[nH]c(=O)c2c1C
",3.56354,0.44597463376,3.0427685358120105
"Cc1ccnc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1
",3.23602,0.673284715131,2.557127028585162
"CC[C@](C)([NH3+])C(=O)N(Cc1ccccc1)CC(F)(F)F
",1.9881,0.8897396935709999,3.2911166892425823
"COc1ccccc1C[C@@H](C)[NH+](C)Cc1cc(=O)n2ccccc2n1
",1.349,0.7461059431829999,3.7517346202846915
"CCC1(CC)CCN(c2nc(C(C)C)c(C(=O)[O-])s2)C1
",2.6465,0.8347627413609999,3.3540875902632328
"CCOc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1
",3.5540199999999995,0.540042419962,3.173313841210477
"CCOCCN(CC)C(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C
",2.258,0.731986333732,3.769327227906035
"O=C(Nc1cccnc1)N1CCCSCC1
",2.0524,0.816498401454,2.1899229434334386
"O=c1[nH]c2ccccc2cc1[C@@H]1[NH2+]CCc2[nH]cnc21
",0.4601,0.611156916915,3.9452561544463896
"Cc1ccccc1-c1cccc(N2CCC([NH2+]CC3CC[NH2+]CC3)CC2)c1
",2.16762,0.8398161181020001,3.7726978849149457
"CCOC(=O)N1CCC[C@H](C(=O)NNS(=O)(=O)c2ccccc2)C1
",0.8646,0.7744179185410001,2.5404991355293536
"Cc1sc(NC(=O)C[NH+]2CCC[C@@H](C)C2)nc1-c1ccccc1
",2.37182,0.904640500875,3.9953573144737864
"O=C(NNC(=O)C1(c2ccc(F)cc2)CC1)c1ccc(-n2cnnn2)cc1
",1.2942,0.685534330433,2.352261825973885
"C[C@H](C(=O)N1CCN(CCO)CC1)n1c(=O)oc2ccccc21
",0.292,0.8968159610690001,2.7110629622363884
"Cc1ccccc1[C@@H]1NC(=[NH2+])Nc2nc3ccccc3n21
",1.0218200000000002,0.631079139602,3.4629318111497627
"Cc1ccccc1OCC(=O)NC[C@](O)(c1cccs1)C(F)(F)F
",3.00162,0.8249918483750001,2.959813497287
"COc1ccccc1-c1noc2ncnc(N3CCCC[C@@H]3C)c12
",3.6722,0.7124116903859999,2.8845571935906964
"CCN(CC[NH+](C)C)S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
",-0.2493,0.8032081953389999,3.18776632384232
"CN(C)C(=O)c1ccc(F)c(NC(=O)N(Cc2ccncc2)C2CC2)c1
",3.119,0.883475169641,2.2134352586944304
"CC[NH+]1CCC[C@@H]1CN(C)CCC(=O)c1ccc(Cl)cc1
",1.9118,0.7830411764149999,4.109307991373866
"Cc1ccc([C@H]2c3cccn3CCN2CC(=O)NCc2ccco2)cc1
",3.11092,0.7600764287559999,2.7636226413546794
"COc1cc(C2(C(=O)NCC(C)(C)C(N)=O)CC2)ccc1C
",1.6629200000000002,0.845337304259,2.4529610229692502
"O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccc(F)cc1
",1.5354,0.745096097026,1.957190997823448
"C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)CC1CCC1
",3.3103,0.784255524551,2.5268028444741155
"CCSc1cc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)ccn1
",1.7533,0.779777446943,3.2381665852507338
"CC1(C)C(C(=O)Nc2ccc(CC(=O)[O-])cc2)C1(C)C
",1.5997,0.914305489033,2.580658694799721
"N#Cc1csc(C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)c1
",2.64246,0.8607404100589999,2.960008784608373
"O=C(NC[C@H](O)C1CCOCC1)Nc1ccnn1C1CCCCC1
",2.2973,0.770950052104,3.0370626880961904
"C1C[C@H]2CO[C@@H](c3nc4c(s3)C[NH2+]CC4)CN2C1
",0.2983,0.813256778453,4.740511522270422
"Cc1n[nH]c(=O)nc1N/N=C/c1ccc(C(F)(F)F)cc1
",1.93812,0.673510704046,2.5322147079653266
"CNC(=O)c1ccc(Cl)c(NC(=O)NCCc2cccs2)c1
",3.1253,0.77380854193,1.9846789403133067
"COc1cc(Cl)c(C)cc1NC(=O)c1ccc(C)c(C)c1
",4.52616,0.8650052172380001,1.7113456447236681
"Cc1cc(C[NH+]2CC[C@@](O)(C(F)(F)F)C2)c(OC(F)F)cc1C
",1.98684,0.826621514029,4.558251926419217
"Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N1CCN(C[C@H]2CCCO2)CC1
",3.10772,0.8706836745090001,3.4317877590822286
"Cc1cc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)c(C)c2)no1
",3.12566,0.859917923644,2.764850892166645
"Cc1nc(CN2CCN(Cc3cc(=O)c4c(C)ccc(C)c4[nH]3)CC2)cs1
",3.22766,0.7409825502930001,2.5534824053944654
"Cc1cc(OCc2nc(-c3ccncc3)no2)ccc1Br
",3.78152,0.697963580128,2.129505663307325
"CCC(C)(C)N(C)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
",2.8052,0.798723681034,3.1481557572855943
"Cc1cc([C@H](O)Cc2cccc(O)c2)ccc1F
",3.1158200000000003,0.86186482621,2.3942114199881974
"COc1ccc(Cl)c(NNC(=O)NCc2nc(C(C)(C)C)cs2)c1
",3.9289,0.675335564814,2.494658678115892
"O=C1/C(=C/c2cc(F)ccc2F)CCc2ccccc21
",4.1773,0.682685110878,2.1689668075371884
"COC(=O)C[C@H]1CSCCN1Cc1ccc(N2CCOCC2)c(F)c1
",2.1428,0.744787041168,2.9311927686344643
"CCCCC(=O)N1CSC[C@H]1C(=O)N[C@H](C)c1cc(C)oc1C
",3.16534,0.853060670623,3.2851340377505087
"O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1cn2ccccc2n1
",4.2724,0.474773447255,2.2634593759040516
"Cc1ccc(CNc2ccc(CS(=O)(=O)C(C)C)cc2)nc1
",3.32532,0.8713822432989999,2.188502928435181
"CC(=O)N1c2ccc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc2C[C@@H]1C
",4.4846,0.554163804217,2.7307192511851177
"O=C1CCCC2=C1[C@@H](c1ncc[nH]1)c1c([nH]n(-c3ccccc3)c1=O)N2
",2.4532,0.663121887689,3.39872203406723
"C[C@@H](C[NH+]1CCCCC1)NC(=O)N[C@@H](C)c1cccc(OC(F)F)c1
",2.1055,0.7036684270290001,4.134159566887384
"O=C(Nc1ccc(F)cc1Cl)N(CCCO)[C@H]1CCc2ccccc21
",4.3829,0.7935827646379999,2.7399341554166945
"Cc1oc(-c2cccs2)nc1C(=O)N(C)C[C@@H]1CCC[C@H]1O
",2.94452,0.931712076913,3.3159646974685715
"CC(C)C[C@@H](CCO)CNS(N)(=O)=O
",-0.1758,0.578158882841,3.1807682719961115
"Cc1ccccc1[C@H](C)NC(=O)N(C)CC(=O)N1CCOCC1
",1.5562200000000002,0.924305797266,2.5799418823547318
"O=C([O-])[C@H]1C[NH2+]CCN1c1ncc(C(F)(F)F)cc1Cl
",-0.7443,0.815663701572,4.382654763746694
"CCCc1ccc(OC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
",2.3293,0.624427258039,2.3138455130201194
"COc1ccnc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N
",1.77508,0.790417428404,2.327034479068651
"CC(C)[NH2+]Cc1cn(C)nc1-c1ccc(F)cc1F
",1.8371,0.905993786339,3.2540708370156413
"Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C(=O)NC(C)C)cc2)c1
",3.53922,0.825178999383,2.1924272167949965
"COC(=O)CCCSc1ccc(N)cc1F
",2.4532,0.373194706535,2.1598026711525278
"COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cn2)c1
",2.6621,0.86881376308,2.0095080766655915
"CC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccc(OCC(C)C)cc2)C1
",1.9666,0.877958644491,3.786230970909568
"O=C(NCCNc1ccc2cccc(Br)c2n1)c1ccccc1Cl
",4.4926,0.58914651408,2.0850528708796503
"Cc1ccccc1O[C@@H](C)CNC(=O)c1ccc(-n2ccnn2)cc1
",2.7730200000000003,0.7470495664319999,2.6456062301729246
"O=C(Nn1cnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
",1.955,0.709789539144,2.2132221040976847
"Cc1nn2c(N)c(-c3nc4ccccc4[nH]3)cnc2c1-c1ccccc1
",3.83022,0.4953910931600001,2.386865521852325
"O=C(CCc1nc(C2CC2)no1)N[C@@H](c1ccccc1)c1cccc(F)c1
",3.9245,0.665846058653,2.6436142398579707
"S=C(NCCc1ccccc1)N/N=C/c1cccc(Br)c1
",3.4898,0.474945625473,1.9724698499403672
"O=C(CN(Cc1cncs1)C[C@H]1CCCO1)N1CCCC1
",1.7465,0.8090046325270001,3.001631306736144
"CN(CC(=O)NCC(F)(F)F)C(=O)c1nnn[n-]1
",-1.4207,0.757946881664,3.7492067721457616
"COc1ccc(Cl)cc1S(=O)(=O)NCC[NH+]1CCOCC1
",-0.458,0.766565049768,3.4830381445521184
"CC1CCC(C[NH3+])(C2(O)C[C@@H](C)C[C@H](C)C2)CC1
",2.612,0.7793522473700001,4.449885671930285
"CCCC[C@H]1CCC[C@H]1NC(=O)N(C)CC
",3.0066,0.7595508558349999,3.1067359469182154
"CCc1cc2c(N3CCC(C(=O)NCCOC)CC3)ncnc2s1
",2.2327,0.813095714837,2.3736207638562377
"COC(=O)[C@@H]1c2ccsc2CCN1C(=O)c1ccc2c(c1)OCO2
",2.3894,0.782521057492,2.877989386615063
"CC(=O)c1ccc(OCC(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
",2.6912,0.39617434057,2.1846006169662946
"CCOCCCC1(C(C)C)C[NH2+]C1
",1.0225,0.6244122091650001,3.8661228269319015
"Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H]4CC[C@H]([NH+](C)C)C4)cc3)o2)cc1
",2.50742,0.7001430039300001,3.548663025831861
"Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
",3.65924,0.829982930255,1.8703917513117043
"CCOCCN(C)C(=O)NC[C@H]1CCC[NH+]1C
",-0.6586,0.635771312859,4.5890403649712175
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)c1cccc3cccnc13)CC2
",1.1264,0.867435519463,4.854438015175776
"Oc1ccc(CN2CCO[C@@H](c3nccs3)C2)c(O)c1
",2.1278,0.910343705778,3.04670401219939
"Cc1nc2ccccc2c2oc(C(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc12
",2.95352,0.442217245437,3.314276141551966
"C[C@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccncc1
",1.8156,0.821357084967,2.520138523266871
"COc1ccc2c(c1)CCCN2C(=O)[C@H](C)n1nc(C)cc1C
",3.04894,0.8647842620209999,2.7322387573547324
"COc1ccccc1O[C@@H](C)CNC(=O)c1ncoc1[C@H]1CCCO1
",2.732,0.825753025106,3.2985056657884826
"COc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1Br
",4.3404,0.826637715806,2.1496974084310576
"CSCc1cc(F)ccc1CNC(=O)N[C@@H]1CCC[C@@H]([NH+](C)C)C1
",1.9436,0.7352785818369999,4.009094839801628
"CC[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@@H]2C1=O
",3.7045,0.212578467592,3.6799560798137545
"CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H]3CCOC(C)(C)C3)c21
",3.85282,0.551614703671,3.101242109628515
"O=c1n(CCSCc2ccccc2F)nc2ccccn12
",2.5685,0.678594971027,2.3547689672165326
"[NH3+]C[C@H]1CC[C@H](C(=O)N2CC[C@H]([NH+]3CCCCC3)C2)O1
",-1.5544,0.697740643431,5.490438913357476
"NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
",1.7568,0.7015684972339999,2.356630253471262
"C[C@H](CCO)CNC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.5574,0.682768266461,3.5065059161170407
"[NH3+]CCNC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2
",-0.5705,0.622084414182,4.319689462348748
"C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C[C@@H](c2ccccc2)O1
",3.8504,0.595762345195,2.8616327537005706
"CCCCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
",3.4312,0.462936249222,2.147229562076731
"CCN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@H]1c1ccc(OC(C)C)cc1
",2.8669,0.684740099331,3.3248502605524375
"COc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1OC
",2.8724,0.331668243047,2.3321538180691377
"N#Cc1cnn(CCSc2cc(Cl)ccc2Cl)c1
",3.85388,0.7794162981820001,2.5917991363991546
"CO[C@@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C1
",3.9483,0.845332495494,2.712766701584284
"CC[C@H]([NH3+])c1ccn(CC(=O)Nc2cccc(OC)c2)c1
",1.8284,0.8567579349009999,3.2579904983919468
"COC[C@@H](C)OC(=O)c1oc(C)cc1C
",2.08814,0.719870546503,2.9737861897232767
"O=C(NO[C@H]1CCCCO1)c1ccc(Cl)cc1F
",2.6671,0.8582067392730001,2.7460596733818607
"O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCCCN1CCOCC1
",1.505,0.720432756788,2.3920590979326963
"NC(=[NH2+])[C@H]1CCC[NH+]([C@@H]2CCOC3(CCOCC3)C2)C1
",-1.8742,0.435829419874,5.942855777380284
"Cc1ccc(NC(=O)[C@@H](C)[n+]2ccc3c(c2)CCCC3)cc1Cl
",4.0144199999999985,0.8175634893100001,2.9769602403428976
"O=C(C[C@H](O)c1ccc(Cl)cc1)N1CCN(c2cnccn2)CC1
",1.9023,0.920896244555,2.650135874909376
"OC1=Nc2c(cnn2Cc2cccs2)[C@@H](c2ccccc2Br)C1
",4.879,0.6653515686399999,3.4002710872915856
"CCNS(=O)(=O)c1ccc(CCC(=O)NC2CCCC2)cc1
",1.9762,0.809391761419,1.9120446971371283
"COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2ccco2)o1
",4.3665,0.601695995309,2.3053741399756738
"Cc1cc(C)c(C)c(S(=O)(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1C
",1.67738,0.838997702763,3.757239721063224
"CC[C@H]1CCN(C(=O)Nc2cnccc2C)C1
",2.65382,0.850035299946,2.567525421990684
"Cn1c(=O)c2ccccc2n2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)nnc12
",1.9951,0.442633274689,2.448982651829942
"C#CCN(CC#C)C(=O)Cc1ccc(OCC)cc1
",1.7228,0.73002295969,2.449864618415665
"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1
",3.4853,0.478105393174,2.519044269428175
"CCCc1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2C#N)cn1
",2.35958,0.91191486634,2.3198760710507567
"CCC[NH2+][C@H](c1ccc(Br)cc1C)[C@H](C)c1ccccn1
",3.97072,0.811908533292,3.9311690083230193
"C[C@@H]([NH2+][C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1)c1ccco1
",2.3498,0.896555733848,4.251078144233752
"FC(F)(F)[C@@]1(c2cccnc2)CCCN1
",2.2226,0.780202498916,3.4495647611518465
"NC1=[NH+][C@@H](c2cccs2)n2c(nc3ccccc32)N1
",0.4655,0.614131693699,3.8532599814768425
"Cc1ccc([C@H](C)NC(=O)CCNC(=O)C2CCCCC2)cc1F
",3.39792,0.820936760553,2.383932200971376
"CCOC(=O)NCCC(=O)Nc1ccc(-n2cncn2)cc1
",1.342,0.8481070055040001,2.0253013791647785
"CC[C@@H]1CCC[C@](C#N)([C@]2(O)C[C@H](C)CC[C@@H]2C)C1
",4.28378,0.774521002061,4.464660438138557
"C[C@@H](NC(=O)[C@@H]1COc2ccc(F)cc2C1)c1ccc(-n2ccnn2)cc1
",2.8349,0.765566342044,3.1554944447043014
"O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCC(=O)C1=c2ccccc2=[NH+]C1
",-1.9953,0.3713592283560001,4.1733792819668105
"Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1ccncc1
",3.51614,0.70651241507,2.060944668078728
"CSC[C@@H](C)NC(=O)Nc1cc([N+](=O)[O-])ccc1C
",2.77622,0.638781539639,2.677168304036636
"CC[C@](C)(C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)c1ccc(=O)[nH]c1
",2.2236,0.749978456383,3.530827042434192
"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1ccc(-c2ccc(F)cc2)o1
",3.297,0.672179937255,3.7693349723873695
"CCOc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)[O-]
",1.2739,0.8031132863689999,2.3243463663804267
"O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cc(-c2ccccc2)no1
",1.7139,0.729618589008,3.245181923376484
"COc1cc(OC)c(NC(=O)Cc2cccc(F)c2F)cc1Cl
",3.8166,0.871400582688,1.9792716411057008
"CC[NH+](CC)C[C@H]1CCN(c2nc(-c3ccncc3)nc3c2CCC3)C1
",1.7783,0.8670785349250001,3.7988011838648
"C[C@H]([NH3+])c1c(F)cccc1N1C[C@H](C)[C@@H](C)C1
",2.2208,0.842026988034,3.9702583424083713
"Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2=O)cc1
",3.90332,0.8990260069439999,1.8144911750307424
"Cc1cc(N(C)C)ccc1NC(=O)Nc1cnn(C)c1
",2.43852,0.902336930964,2.1095317394473816
"Cc1cc(C(=O)NCC[NH+]2CCC(c3ccsc3)CC2)ccc1[N+](=O)[O-]
",2.15702,0.602907904946,3.495962337696508
"C[C@@H](Cc1ccsc1)N(C)C(=O)[C@H]1Cc2ccccc2O1
",3.1412,0.856288574993,3.187801511582471
"Cc1n[nH]c(C)c1NC(=O)CN1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
",2.29474,0.8590980582690001,3.3295967117176413
"c1ccc([C@@H]2CC[NH2+][C@H]2c2ccccc2C2CC2)cc1
",3.3560000000000003,0.858793570356,3.6540383149641653
"Cc1cc(C(=O)N2CCN(C3C[C@H](C)O[C@H](C)C3)CC2)on1
",1.69682,0.83871369368,3.459256794310834
"CC(C)[C@@H]1CN(C(=O)NC[C@H]2CC[NH+](C3CC3)C2)CCS1
",0.8366,0.819749133598,5.106280009989272
"C[C@H]1C[C@H](OCC[C@@H]2CCC[C@]2(N)C#N)CC[C@H]1C
",3.23898,0.8342176503380001,4.446195667568054
"C[C@H]1C(=O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1
",1.8273,0.884943633185,4.596954703925307
"COc1cccc(OCc2nc(C(=O)N[C@@H](C)c3cnn(C)c3)co2)c1
",2.4867,0.698574617876,2.8191645770150355
"C=CCN1CC[C@@]2(CCC1=O)CN(CCSc1ccccc1)CC[NH+]2C
",1.5463,0.610434950404,4.730264759225628
"COc1ccc([C@H]2CCCN2C(=O)c2c[nH]c3cccc(F)c23)cc1OC
",4.3015,0.716111944666,2.687772289500636
"C[C@H](OC(=O)C1=NC=C(Br)C1)C(=O)NCc1ccc(F)cc1
",2.4546,0.8108485446089999,3.0310329854831646
"CC[C@H](C)[NH2+]CC(=O)N1CCCc2ccccc21
",1.3277,0.865477943357,3.5141003973637623
"CC[C@H](Oc1ccccc1/C=C1\S/C(=N\c2ccc(O)cc2C(=O)[O-])N(C)C1=O)C(=O)[O-]
",0.8968,0.617364291844,3.753276351776834
"CCCCC[NH+]1CCN(C[C@@H]2CCCC[NH+]2C)CC1
",-0.5557,0.641643997941,5.663520331178316
"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccccc2)cc1
",-0.07157999999999999,0.432516033309,3.3587342842210752
"Cn1cc([C@H](CNc2cc(-n3ccnc3)ncn2)[NH+](C)C)cn1
",-0.3065,0.675824152137,4.07419599074634
"CCOC(=O)[C@@H](CNC(=O)Nc1cccnc1Cl)c1ccccc1
",3.2034,0.611502655828,2.5469148341853955
"CC[NH2+][C@@H](CSC)c1sccc1C
",2.04392,0.8004308674320001,4.455708205543568
"CCCC[C@H](C(=O)[O-])[C@H](O)c1ccc(C(F)(F)F)cc1
",2.2951,0.875269738362,3.2971080697057458
"CCc1noc([C@@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2CC)n1
",3.89344,0.488413210162,3.1178065042800065
"Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)C2)cc1[N+](=O)[O-]
",1.32002,0.673212421029,2.5628316868236176
"C[C@@H](NC(=O)Cc1cccc(F)c1F)C1(N2CCOCC2)CCCC1
",2.657,0.8825662837899999,3.2876724002704325
"C[C@@H]1C[C@@H](NCc2ccc(C(=O)N3CCCCC3)cc2)C[NH+]1C
",1.0778,0.8836832805339999,3.823813047679684
"C[C@H]1Nc2ncnn2[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1
",3.0755,0.751521091101,3.5611297851485317
"CC(C)C[NH2+]CC/C=C/[C@H]1CCO[C@]2(CCSC2)C1
",2.4544,0.5984711172689999,5.571107318181591
"CCCCN(C)C(=O)NCC1(CC)CC1
",2.6181,0.718723419571,2.4961111957269946
"CC(C)CC[C@@H](C(=O)[O-])c1ccc(Br)cc1
",2.7188,0.829718382093,2.9915749809725214
"O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N[C@H]1CCS(=O)(=O)C1
",1.4431,0.6945472333120001,2.8292179558343022
"CC(C)Cc1noc(CNc2ccc(S(=O)(=O)C3CCCC3)cc2)n1
",3.5965,0.788658524245,2.4460460357432736
"COC[C@@H](C)n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O
",0.5585,0.323150626653,3.0189265547415363
"Cc1nn([C@H]2CSCC(C)(C)C2)c(N)c1Br
",3.24042,0.852203128732,3.8515402761424666
"Cc1csc([C@H](C#N)C(=O)c2ccc(-n3cccn3)cc2)n1
",3.1273,0.685009925745,2.914525329205018
"CC(C)C[NH+]1CC[C@@H](CNC(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
",1.2459,0.676680818516,4.342921500766136
"Cc1ccsc1C(=O)N1CC=C(c2ccc(O)cc2)CC1
",3.69162,0.89313544221,2.3236659281244787
"O=C(/C=C/c1ccc(F)cc1)Oc1ccc(-n2cnnn2)cc1
",2.4202,0.420353948329,2.145980875155235
"O=C(Cc1c(F)cccc1F)N[C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1
",0.9854,0.870195092115,4.158848993040117
"CCN(CC(C)(C)O)C(=O)c1cccc(-c2ccoc2)c1
",3.1796,0.905314178034,2.4546953445701014
"O=C(CCl)Nc1ccc(Cl)c(Cl)c1Cl
",3.8241,0.623629403443,2.0886061574177117
"CCC(=O)N1CCC[C@H](C(=O)N2CC[C@H](C)Sc3ccccc32)C1
",3.5525,0.802478706884,3.1047092924253885
"Cc1noc(-c2cc(=O)n(CC(=O)[O-])c3ccccc23)n1
",0.10982,0.694235581987,2.745789122387841
"CC(=O)N1CCN(C(=O)[C@@H](C)SCCOc2cccc(Cl)c2)CC1
",2.5312,0.7207288259450001,2.6286185385144294
"C#CC[NH+](CC(=O)[O-])[C@H]1CCO[C@@H](C(C)C)C1
",-1.5419999999999998,0.626806537083,5.592633258796329
"Cc1c(C(=O)NNC(=O)N2CCC[C@H](CC(N)=O)C2)oc2ccccc12
",1.6830200000000002,0.729405209591,2.8621363538498272
"COc1ccc([C@@H]2CCCN2c2ccc(Cl)cn2)cc1
",4.0851,0.818976153938,2.4026215188306903
"O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
",5.0142,0.5844520396589999,2.31500106692987
"C[NH+](C)CCSCc1cccc(C#CCCO)c1
",0.7982,0.596234775579,3.4949538875303765
"CNC(=O)c1cc(NC(=O)N(C)CCCOc2ccccc2)ccc1Cl
",3.6324,0.7068917039720001,1.9735226401485928
"COc1ccc(NC(=O)CCNC(=O)c2n[nH]c3ccccc23)cc1
",2.3301,0.643383704322,1.884647390022796
"O=C(C/C(=N/O)c1cc(-c2ccccc2)no1)c1ccccc1
",3.7929,0.3264327422,2.2822249624112634
"C/C=C(\C)C(=O)O[C@@H](C)c1sc(CCOC)nc1C
",3.21082,0.584912638878,3.4184045031316583
"COCCn1c([O-])c(C(=O)c2cc(Cl)c(OC)c(Cl)c2)c(C)c(C#N)c1=O
",2.2948,0.6784032554970001,2.950564423376484
"CN(C)C(=O)CCCC(=O)Nc1nc2c3c(ccc2s1)CCCC3
",3.3721,0.886213860463,2.4036389125873026
"COc1ccccc1OCCN1CC[NH2+]C[C@@H]1C#N
",-0.15482,0.8266759756759999,3.6895844619963234
"CC[C@@](C)(CC(=O)OC)NC(=O)c1ccc(-c2cscn2)cc1
",3.2717,0.810700688326,3.0046575073547306
"Cc1[nH]c[nH+]c1CNC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1
",1.84702,0.80311388463,3.0979813908165084
"Cc1c([C@@H](C)[NH2+]Cc2nccn2C)cnn1-c1ccccc1
",1.73882,0.785421324488,3.5630022522819385
"CC(=O)N1CC2(CC[NH+](C3Cc4ccccc4C3)CC2)C[C@H]1C(=O)[O-]
",-0.8104,0.8000816020720001,4.9978621450792815
"CCc1nn(C)cc1CN[C@@H]1CC[NH+](CC2CC2)C1
",0.1393,0.7854721633730001,4.751301450059435
"COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCC1
",3.9943,0.648456806296,2.1528222904563505
"CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)[NH+]3CCC(C)CC3)c([O-])n2n1
",2.8498,0.6957752327719999,4.444891069363662
"[NH3+]CC[C@]1(O)CC[NH+](C2CC2)C1
",-2.1995,0.471679280611,6.437323438572125
"O=C(c1ccccc1Oc1ccc([N+](=O)[O-])c2cccnc12)N1CCOCC1
",3.4077,0.499000062869,2.228949425004544
"Cc1ccc(C)c(OCCC[NH+](C)CC(=O)N2CCOCC2)c1
",0.44584,0.757134912203,3.4993181101653814
"Cc1cccc(C)c1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O
",4.5106199999999985,0.600375915873,2.5718899668041253
"O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)Nc1cccc(Br)c1
",3.1701,0.784582659174,3.0294081157120525
"CC(C)c1ccc([C@@H]2C[C@H]2C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)cc1
",4.071280000000002,0.755651013414,3.4339481708176565
"Cc1csc([C@@H]2CN(Cc3cc(C)c(C)cc3OC(F)F)CCO2)n1
",4.24326,0.758656608621,3.102876504898198
"CON(C)c1nc(C2CC2)nc2c1CCC2
",1.8403,0.7318775322419999,2.9374100138098704
"CCN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2nc3ccccc3n2C)CC1=O
",2.6473,0.7417716766500001,2.951710628120656
"O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(c1)OCCO2
",4.1806,0.7948515759520001,2.15187437882088
"CC[NH+](CCc1ccc2c(c1)CCO2)CC(=O)Nc1c(C)cccc1C
",2.3243400000000003,0.803330980588,3.5671674876179464
"N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O
",2.52368,0.4942160125990001,2.4523606619621248
"CC[C@@H](Sc1nnc2ccc3ccccc3n12)C(=O)Nc1cccc(C(=O)[O-])c1
",2.7554,0.492641744341,3.0890979275657
"CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2
",2.8031,0.46771586524,3.254233133708686
"CC1CCN(C(=O)N(C)Cc2ccccc2C[NH3+])CC1
",1.7122,0.904576141003,2.7145103008859426
"CC(=O)N[C@H](C(=O)NC1(CC(=O)[O-])CCC1)C(C)C
",-0.674,0.6965276440929999,3.3601987962335134
"C[C@H](NC(=O)N1CCC(OCc2ccccc2F)CC1)c1nc2ccccc2[nH]1
",4.1538,0.654251380148,2.7680212891438813
"Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([S-])O[C@H]2[C@H]1O
",-0.2628,0.543812374956,4.785947420993391
"CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2F)C1
",2.6465,0.888978394984,2.494534246368266
"CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3[nH+]2)CC1
",1.95662,0.623375855077,3.820936045016394
"CC(=O)NCC(=O)N1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",-0.5778,0.780267830897,3.710862077090295
"O=C(Nc1[nH+]cccc1[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1
",0.6111,0.891156176502,3.237945021184588
"O=C([C@H]1C[C@H]1c1c(F)cccc1Cl)N(CCO)Cc1cccnc1
",2.9987,0.863730818732,3.124653862561135
"CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccnn1CC)n2C
",2.596,0.736585855481,2.550953500784484
"CC(=O)Nc1cc(C(=O)Nc2c(F)cc(F)cc2F)ccc1F
",3.4537,0.8308312997059999,1.9665132221053463
"C#CC[C@H](OC(=O)c1sc2cccc(F)c2c1COC)c1ccccn1
",4.5032,0.453330521071,3.2305768431273023
"C[NH+](Cc1nc(-c2ccc(Cl)cc2)no1)C1CC(C)(C)[NH2+]C(C)(C)C1
",1.6877,0.8744669879420001,4.438020527831787
"Fc1cccc2[nH]c(CN(C[C@H]3CCCO3)[C@@H]3CCSC3)nc12
",3.1885,0.897684322059,3.509546804395628
"CCOC(=O)N1CCC(NC(=O)Nc2c(F)cccc2F)CC1
",2.7072,0.8924802597370001,2.0651003498969107
"O=C(NC[C@H]1COc2ccccc2C1)[C@H]1COc2ccccc2O1
",2.1939,0.942594286973,2.991004378780623
"Cc1ccsc1CN(C)C(=O)/C=C/c1ccc(-n2ccnc2)cc1
",3.91402,0.6400516749499999,2.480392670210753
"Cc1cc(C)c2c(n1)sc1c(N3CCCCC3)ncnc12
",3.84664,0.66256329351,2.4313835952114875
"Cc1ccc(C(=O)NC2CCN(C(=O)[C@@H](C)c3ccsc3)CC2)s1
",3.64252,0.878897777861,2.91509017355191
"CCCn1cc[nH+]c1C[C@]1(O)CC[C@@H](C)[C@H](C)C1
",2.4419,0.876618027209,4.860823413984479
"CC(C)CC(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3ccccc3F)CC2)o1
",3.2709,0.752856944294,3.935735037270243
"C=C(C)C[C@@H](O)Cc1cccc(Br)c1
",3.3187,0.803500098302,2.6892889197693925
"CC(=O)N1CCC[C@H](c2nccnc2-c2ccc(N)nc2)C1
",1.8467,0.920027201774,2.9615055489852367
"CN(O)[C@H]1CC[C@H](c2ccc(C(C)(C)C)cc2)C1
",3.9412,0.772978162993,3.088427273186173
"CCOC(=O)c1cccc(-n2nnnc2[S-])c1
",0.7448,0.6001157252920001,2.7384550433790182
"COc1cc([C@@H](C)N[C@@H](C)c2cccc([N+](=O)[O-])c2C)ccc1F
",4.46272,0.5991709739909999,2.9800627069746413
"Brc1ccc(N2[C@@H](SCc3nc4ccccc4[nH]3)NN[C@@H]2c2cc[nH+]cc2)cc1
",3.9695,0.399429546407,4.374544261687628
"C[C@@H](CN1C(=O)C(C)(C)S1(=O)=O)C(N)=S
",-0.1408,0.727394620867,4.0292083310954165
"CCCNC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
",1.79842,0.558795725958,2.226926586160648
"CCc1ccc([C@@H]2CCCCCN2C(=O)CNC(=O)NC)o1
",2.2147,0.897797169458,2.887608065823237
"CC(C)n1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O
",4.4745,0.457463650077,2.859972620363834
"C/[NH+]=C(/NCCc1ncc(C)s1)NC[C@@H]1CCC[NH+](C)C1
",-1.83568,0.405686648815,5.27899305004401
"Cc1c(Cl)cccc1NC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
",4.12052,0.527804015713,2.263376775431892
"CCc1nn(C)c(CC)c1C[NH+]1CCC(c2cnn(C)c2)CC1
",1.2409,0.912195784858,4.018441311435372
"O=C1CN(c2ccc(NC(=O)c3csc(-c4cccc(Cl)c4)n3)cn2)CCN1
",3.047,0.6782104732529999,2.3963289121840314
"C[C@H](Sc1nnc2n1CCCCC2)C(=O)N1CCNC1=O
",1.0369,0.855444551853,3.050990537505373
"CNC(=O)CCC[NH+](C)Cc1cc(F)cc(F)c1
",0.5057,0.779903655826,3.862532625639688
"Cn1cc(CNc2ccc3ccccc3c2)c(C(C)(C)C)n1
",4.4829,0.7376399727230001,2.244526582993208
"CSC[C@@H](C)N(C)C(=O)NCc1ccc(C(=O)N(C)C)cc1
",2.2813,0.875342067237,2.774954198640666
"O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC(F)(F)F)CC1
",2.1813,0.7531121311929999,2.118313461822426
"CC[NH+]1CCN([C@H](C)CNC(=O)c2nc(-c3ccco3)sc2C)CC1
",1.0502200000000002,0.81633697214,4.090006311429695
"COCCn1ccc(NC(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@@H](C)C2)n1
",1.287,0.6935987113869999,4.207227369948929
"Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@]2(C[NH2+]CCOC2)C1
",0.0126,0.831523140238,4.3917859498305845
"C/[NH+]=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc(F)cc1
",0.1606,0.562657558362,2.772266620792028
"CCN(C(=O)C(=O)NCCC[NH+]1CCc2ccccc2C1)c1ccc(F)c(F)c1
",1.4652,0.573663714249,3.8492745590447113
"CN(C)C(=O)COc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1
",3.3864,0.7091037315979999,3.01716420879838
"CC(C)N(C(=O)[C@H](C)Sc1nnc(C2CC2)s1)C(C)C
",3.5415,0.735859945457,3.1150380245110867
"O=C(CCc1ccc(Cl)s1)NCCN1CCS(=O)(=O)CC1
",1.1807,0.846664629014,2.485838144552119
"CCS[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(NC(C)=O)c1
",3.8308,0.7418214656290001,2.9948203268460283
"Nc1ccc(C(=O)NN/C(=C/C(=O)c2ccccc2)c2ccccc2)cc1
",3.4272,0.267468494494,2.105358506216719
"COc1ccc2c(ccn2CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1
",2.2638,0.505382146669,2.328584902896964
"O=C(Nc1ccccc1)Nc1ccc(CN2CCOCC2)cc1
",3.1628,0.898915879176,1.6386291394896713
"O=C(CSC1CCCCC1)c1cscc1Br
",4.7592,0.711564202896,2.8231200472546867
"O=C(C[NH+]1CCN(c2ccccn2)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2
",2.3552,0.629701995175,3.3317298395619286
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2c[nH]c3nccc(Cl)c23)C1
",1.6031,0.879462276224,4.022577045076625
"Cc1nc(-c2cccc(C[NH2+]Cc3ccc(-n4ccnc4)c(F)c3)c2)n[nH]1
",2.36852,0.55258581409,3.2680994769305247
"CS(=O)(=O)N1CCCN(Cc2cccs2)CC1
",1.2154,0.8418841928380001,2.0513858126097877
"O=C(N[C@H]1CCS(=O)(=O)C1)N(CCC(F)(F)F)C1CCC1
",1.69,0.860765322782,3.1460269111317487
"O=C(Nc1cc(-n2cccc2)ccc1F)c1ccnnc1
",2.6587,0.800066957344,2.339295322828136
"Fc1ccc(-c2cnc(CSc3nnnn3C3CCCC3)o2)cc1
",3.8746,0.6327156662919999,2.4054074518773434
"CC[NH+]1CCN([C@H](C)CNC(=O)C(C)(C)Cc2cccc(Cl)c2)CC1
",1.6338,0.7758154731479999,3.975751631510717
"O=C(CCCc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1
",3.4021,0.77873481523,1.893801499611836
"CO[C@]1(C)C[C@H]([NH+](C)Cc2ncoc2C(C)C)C1(C)C
",2.0163,0.901752030349,5.245610761613318
"C[C@@H]1[NH2+][C@H](C)CC[C@@H]1NS(=O)(=O)N1CCCC1
",-0.5806,0.7439940693070001,4.464572887345397
"CC1CCC(NC(=O)NCc2cc(=O)[nH]c3ccccc23)CC1
",2.906,0.808035786648,2.1573915212255823
"CC[NH2+][C@H](c1ccc(OCC)cc1)[C@H]1C[NH+]2CCN1CC2
",-0.7076,0.7582141009800001,5.704307775998851
"NC1=NC(=O)[C@](Cc2cccc(F)c2)(c2ccccc2)N1
",1.7082,0.907869406358,3.020771306736144
"CC[C@H](NC(=O)c1ccoc1C)c1ccc(Cl)cc1
",4.12252,0.878504400239,2.4092402582755152
"CC[C@](C)([NH3+])C(=O)Nc1ccccc1SC1CCCC1
",3.0704,0.865866155901,3.358509250926182
"C[NH2+]C[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
",-1.7069,0.652533487679,3.9213783731363576
"O=C(NCCSc1ccccc1)c1cccc(-n2cnnc2)n1
",2.1844,0.557116241062,2.406992940394648
"C[C@H](CNC(=O)CN1CCCOC1=O)N1CCN(c2ccccc2)CC1
",1.1556,0.835048954948,2.7141134834599434
"CC[C@@](O)(COC)c1cscc1Br
",2.7546,0.901685745414,3.8337524912578544
"COc1ccccc1CN(CCO)c1ncccc1C#N
",1.96078,0.882147313981,2.2596459281244776
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(C)c4ccccc34)CC2)c(C)c1
",2.94184,0.659672202369,2.1549845796408817
"COc1ccc(CNC(=O)/C=C/c2nc3ccccc3s2)c(OC)c1
",3.6431,0.668653138191,2.184533928484335
"CC[NH+]1CCN(C(=O)Cc2ccc(Cl)cc2F)CC1
",0.7686,0.886273662324,3.453715997225532
"Cc1nn(C)c2ncc(NC(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)cc12
",3.15932,0.706141402405,2.660407658798324
"C=CC[NH2+]Cc1ccc(O)c(OC)c1
",0.6502,0.543449077262,3.4892805856921383
"Cc1ccc(NC(=O)C(=O)NC[C@H](C)Cc2cccs2)c(Cl)c1
",3.64342,0.7873838996439999,2.6602257765855004
"COc1ccc(CCC(=O)Nc2cc(Cl)ccc2OC)cc1
",3.9285,0.847806927314,1.5717665333654158
"Fc1ccc(C(F)(F)F)cc1C[NH2+]C[C@@H]1CCCN(c2ncccn2)C1
",2.6145,0.822048139941,3.5823533504038103
"Cc1ncccc1NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1
",2.75982,0.900593032357,2.486847580594995
"CCCCn1c(C[NH+]2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)nc2ccccc21
",-1.2828,0.711977785322,4.723007356874104
"Cc1nonc1/N=N/N(Cc1ccc(Cl)cc1)c1nonc1C
",3.42834,0.5089831629020001,3.2940201925542527
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCc1ccccc1
",3.1251,0.490306290057,2.379910276167351
"CC1=C[C@H](O)[C@@H](C(C)C)CC1
",2.3596,0.575257503167,3.5820318879249857
"Cn1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)n1
",-0.2765,0.864759904283,2.772708103083744
"O=c1[nH]c([O-])c([C@@H](Nc2ccccc2)c2ccco2)c(=O)[nH]1
",0.9313,0.6725460642550001,3.30940225228194
"COC(=O)c1ccc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)cc1
",0.8746,0.804619503766,1.9523782585354732
"c1ccc2c(c1)OCC[C@H]2N1CC[NH+]2CCC[C@@H]2C1
",0.8731,0.818389221617,4.653962777670927
"CCN(C[C@H]1CCOC1)c1ccc([N+](=O)[O-])c(C)c1
",2.76602,0.602433795119,2.84766435116376
"Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2)cc1
",2.70052,0.852057719502,2.4087596511331544
"O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)Nc1ccccn1
",2.395,0.8584599011480001,2.2975784848336023
"C[C@@H](NC(=O)C[C@@H]1CCCO1)c1ccc(C(F)(F)F)cc1
",3.4517,0.905097779747,2.762181007603692
"C[C@@H](NC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2)C(C)(C)C[NH+](C)C
",1.821,0.845911210592,4.002880072921655
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CC[C@H](C[NH3+])O1
",0.4708,0.76965318049,4.1458865878442746
"Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)cc2c1
",5.342219999999998,0.362255986686,3.023619905791163
"CSCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2ccccc21
",3.989,0.56765175059,2.5307229292780478
"CSC(C)(C)CNC(=O)[C@@H](C)Sc1ccccc1
",3.425,0.7944397520559999,2.8647222645721837
"C[C@H](NC(=O)c1ccco1)C(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1
",2.7312,0.88285357919,2.9428130601546805
"Cc1nc(CNC(=O)c2cccnc2Cl)c(C)s1
",2.73834,0.8758206392579999,2.3806532721457607
"COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\[C@@H]1C=NN=C1c1ccc(Cl)cc1
",4.49538,0.553490048411,3.3292934782889354
"N#Cc1cccc(OC2CCN(c3nc(C4CC4)ns3)CC2)c1
",3.3349800000000003,0.846411733182,2.598130128886579
"CC(=O)C[C@H](C)[C@H]1CCO[C@]2(CCOC2)C1
",2.1873,0.7419358200239999,4.4629007650294845
"CC[NH2+]CC(=O)N(CC)Cc1ccccn1
",0.0134,0.758089923947,3.2091515522714094
"Cc1cccc([C@@H](C)CNC(=O)c2nccnc2C(N)=O)c1
",1.41742,0.880780828537,2.7266536664415497
"CCN1CC(=O)Nc2cc(C(=O)O[C@@H](C)C(C)(C)C#N)ccc21
",2.56008,0.8616598401019999,3.3416430920321503
"O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)C1(c2cccs2)CCCC1
",1.8079,0.7998137080869999,3.7525889930401166
"O=C(c1ccc([N+](=O)[O-])o1)N(C[C@@H]1CCCO1)c1nc2ccc(Br)cc2s1
",4.3858,0.403000187639,3.07597888290723
"CCc1nn(C)cc1CNC[C@H](C)C[NH+]1CCCC1
",0.3869,0.7640393735400001,4.556931501623364
"Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)c1
",3.16122,0.7553212126980001,3.334319168631229
"CCO[C@@H]1C[C@H](NC(=O)NC[C@@H]2CC[NH+](CC(F)(F)F)C2)C12CCC2
",1.1004,0.66989726015,5.470825818116442
"Cc1cc(C)c(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1
",0.96456,0.522730865031,2.470729489463661
"CCCc1n[nH]c([C@H]2CN(Cc3nnnn3CCC)CCO2)n1
",0.7272,0.8164109372939999,3.4223918680034107
"CC/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccccc1
",2.43044,0.6768051731039999,2.208246227994099
"CC(=O)Nc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1
",4.49012,0.338208347101,2.390069220843777
"CC(C)(C)Oc1ccccc1CNC(=O)c1ccc([N+](=O)[O-])cc1F
",3.8412,0.63792283571,2.090849199977546
"C[C@H]1C[C@H]1NC(=O)NCc1nn(-c2ccccc2)c2c1CCC2
",2.5686,0.909590917884,3.0802419298584014
"CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(F)cc1F
",3.6361,0.771418580045,2.435030142800601
"C=CCc1c(C)[nH]c2nc(-c3ccncc3)nn2c1=O
",1.51652,0.7367815365729999,2.9690753095614784
"C[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)cc1
",3.6169,0.8490787755320001,2.3567626918423787
"CC(C)c1ccc(N2Cc3ccc(NC(=O)[C@@H]4CCO[C@H]4C)cc3C2)cc1
",4.6937,0.817451416214,3.154220925915398
"Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)c1
",4.09212,0.5657096731979999,2.227898539034145
"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1nnnn1C1CC1)CC2
",-0.7406,0.815306423435,5.424528151338712
"C[C@@H](Oc1ccccc1)C(=O)NCC[C@@H](O)c1cccc2ccccc12
",3.847,0.659631567343,2.629211534460117
"C#CCN(C(=O)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1)C1CCCCC1
",2.032,0.631234785514,3.2088250386589445
"Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1cc(Cl)c(Cl)cn1
",2.44022,0.6847400672149999,2.6324209483673933
"CCc1cccc(C)c1NC(=O)N[C@@H]1CCCCC[C@H]1C(=O)OC
",3.80082,0.631009508645,2.8866594781483563
"OCCCn1c(COc2ccccc2)nc2cc(C(F)(F)F)ccc21
",4.0165,0.7044355552279999,2.0958963065991782
"Cc1ccc2cccc(NC(=O)C(=O)NCCN(C)c3ccccc3)c2n1
",2.73432,0.6811703117419999,2.183473614185674
"C[C@H](NC(=O)N1CCC[C@H](CC(N)=O)C1)c1nc(Cc2ccccc2)no1
",2.0184,0.810070858241,3.1200712755657465
"CCC[NH+]1CCC(N(C)Cc2c(C)nn(CCO)c2C)CC1
",0.38134,0.7822705128849999,3.8666681238954568
"Cc1cccc(N)c1C(=O)NCC1CCC1
",2.10712,0.7663633129999999,1.9558393844392423
"C[C@H]1CO[C@H](CO)CN1C(=O)CSc1nccn1C(C)(C)C
",1.3384,0.8547305738869999,3.6592381714139814
"CC[C@@H](C)[NH+](CC)[C@@H](C[NH3+])c1ccc2c(c1)OCCO2
",0.4441,0.811190575652,4.782311222944441
"CCn1nc(C)cc1C(=O)NCC(=O)NCCc1c[nH]c2ccccc12
",1.78142,0.6088894997259999,2.243025747259919
"C#CCN1CCN(C(=O)N[C@@H](CC[NH+](C)C)C(C)(C)C)CC1
",-0.1039,0.717713941877,3.99912551545944
"Cc1cccc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
",3.23202,0.6680171931000001,2.2621635062011247
"CCc1onc(C)c1NC(=O)N1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1
",2.27602,0.94466190825,4.548929675958455
"C[C@H](Cc1ccc(F)cc1)NC(=O)c1n[nH]c(C2CC2)n1
",2.1822,0.888342265275,2.8283067956540044
"COc1ccc(C(=O)NC(=O)CSc2ccc(C(C)C)cc2)cc1
",3.8673,0.783224123225,1.8135055938866884
"CCOc1ccc([C@@H]2C[C@@H](c3cccc(OC)c3)n3nc(N)nc3N2)cc1
",3.4139,0.7057950830940001,3.430145332278263
"COc1ccc([C@@H](C)[NH2+][C@H](C)CC(C)C)cc1F
",2.8933,0.822893567333,3.788117932526832
"O=C([O-])c1ccc(-c2ccsc2)cc1
",1.7786,0.75139195758,2.4367328933844448
"CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1
",1.3273,0.5662246688270001,2.311880378158282
"CS[C@H]1CC[C@H](NC(=O)NC[C@@H](C(C)C)[NH+]2CCCC2)C1
",1.273,0.699366021743,4.9687196449306
"O=c1nc([O-])c([N+](=O)[O-])cn1Cc1nccs1
",-0.2701,0.567897861334,3.3593281203020937
"N#Cc1cccc(C[NH+]2CCC(CNc3nccc4nc(C(F)(F)F)ccc34)CC2)c1
",3.42728,0.642713388001,3.5236288548556387
"CN(Cc1cccs1)C(=O)c1csc(Cc2ccccc2)n1
",4.0676,0.6812013012829999,2.1419678283406043
"CN(Cc1ccccc1Cl)S(=O)(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C
",1.1063,0.652503492293,2.37891563517838
"C[NH+]1CC[C@H](NCc2ccn(-c3ccccc3)n2)[C@@H]1c1ccc(F)c(F)c1
",2.2684,0.725108526167,4.111621452789166
"COc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)cc1
",2.1429,0.686632733632,1.8527967754318944
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)Cn1nc2ccccn2c1=O
",2.073,0.937028767292,3.4469284980675425
"O[C@@H](C[C@H]1CCCN1c1cccc(F)n1)c1ccccc1
",3.3132,0.8604935426620001,3.0402284094387126
"O=C1CCc2c(ccc(Br)c2Cl)N1
",2.9872,0.7555606464419999,2.550582057701133
"O=C(NC[C@@H]1CC=CCC1)C(=O)Nc1cccc(Br)c1
",2.8601,0.653310500155,2.6948245343269903
"O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1
",2.8199,0.621535915501,2.501865805871125
"O=C(Nc1ccccn1)c1ccc(COc2ccc(F)cc2)o1
",3.645,0.7603195079359999,1.9198049853733752
"O=C(Nc1ccc(OS(=O)(=O)c2ccccc2Br)cc1)C1CC1
",3.5653,0.765872887194,1.9538097248969104
"C[NH+](C)CCOc1ccc(/C=C/C=O)cc1
",0.422,0.5681318228100001,3.3604100138098696
"CC(C)CCNc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C
",2.5934,0.7009630481710001,2.454505587617648
"C[C@@H]1[C@H](C(=O)[O-])CC[NH+]1Cc1ccc(Cl)c(F)c1
",0.0223,0.866475814601,4.950514503466424
"CNC(=O)CN1CCN(C(=O)CCSCc2ccccn2)CC1
",0.5951,0.7525960443080001,2.2257873254213862
"Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccccc2)CCC3)cc1
",4.1676400000000005,0.562429628262,2.4464647175884124
"COc1ccc2c(c1)N(CC(=O)N(CC(C)C)CC(F)(F)F)CCO2
",2.9409,0.7751962907559999,2.5175225031449693
"O=C(CCCc1ccccc1)Nc1cccc2ncccc12
",4.1962,0.7348227831849999,1.6434705761216666
"C[C@@H]1OCC[C@@H]1C(=O)N(C)Cc1ccc(Cl)s1
",2.7849,0.842462595683,3.4311336546602518
"CCOC(=O)C1(C)CCN(C(=O)N[C@H](CC(C)C)c2ccccc2)CC1
",4.1486,0.745604978861,2.781853714229173
"[NH3+]CCn1cc(C(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)nn1
",-1.0276,0.7839820108939999,3.4971499020586982
"CCCc1noc(C[S@](=O)[C@@H](C)c2nc(-c3ccccc3C)no2)n1
",3.39042,0.624509354812,3.6064221609130764
"Cc1ccc(C[NH+]2COc3ccc4c5c(c(=O)oc4c3C2)CCC5)cc1
",2.5251200000000003,0.72289459837,3.8458088761724927
"N#C[C@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1ccccc1F
",3.4478800000000005,0.797465183624,2.6804941064271066
"CCCC[C@@]1(c2ccccc2)Nc2ccccc2C(=O)N1C
",4.2273,0.8783921764820001,2.9333604940401816
"O=C(NNC1=Nc2cc(Br)ccc2N(c2ccccc2)N1)c1ccc(F)cc1
",4.1666,0.503443635075,2.5780195104746277
"CCOc1ccc(CN2CCN(C(=O)c3cc(C#N)cn3C)CC2)cc1
",2.25348,0.82990027294,2.2458155601497314
"COc1cc(C(=O)N[C@@H](Cc2ncc[nH]2)c2ccccc2)ccc1C
",3.44052,0.7098081838150001,2.5482408455575403
"Cc1ccc(NC(=O)CCNC(=O)N(C)C[C@H](C)O)c(Cl)c1
",1.99922,0.750958483528,2.5683015258896877
"O=C(COCC(F)(F)F)Nc1ccc(Cl)c(Br)c1
",3.6199,0.8809528141140001,2.195356772145761
"O=C(NCc1ccc(Cl)cc1)[C@@H]1C=C(c2cccnc2)N=N1
",3.2267,0.926847095843,3.130118495413808
"COCCOCC(=O)NCc1ccccc1Cl
",1.6192,0.7619578803489999,1.7958550433790157
"CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O
",1.9308,0.839840375343,2.5504024676311183
"C[NH+](CC[C@H]1CCCC[NH+]1C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1
",-0.9994,0.606571257226,4.909373097078905
"COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1
",2.5036,0.72093758845,2.233937952105098
"Cc1cc(C)cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
",3.17014,0.843389951083,1.8925782134247464
"CC(=O)N1CCC[NH+](CCC(=O)N[C@@H](C)c2ccccc2)CC1
",0.391,0.843206760536,3.8890305043608215
"NC(=O)CCCNC(=O)c1ccccc1Br
",1.4444,0.811650324067,1.7493554683553256
"O=C1CCCN1[C@H]1CCC[NH+](Cc2ccccc2-n2cccn2)C1
",1.042,0.9252494035299998,4.154500586797959
"Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCC[NH+](CC2CCCC2)C1
",-0.6928,0.6773597436480001,5.364084020290076
"CCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(C(F)(F)F)nn2C)c1C
",3.26972,0.749885804005,3.297441789671092
"O=C([O-])[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1
",1.3757,0.775110629458,2.993029269428174
"O=C(Oc1ccc(/C=N/c2cccc(Br)c2)cc1)c1ccncc1
",4.8139,0.35393683145300003,2.1738202765174908
"CNc1nc2c(NC)ncnc2[nH]1
",0.4363,0.634519684842,2.9560630348321117
"CC(C)c1cccc(NC(=O)C(=O)NCCCn2cnc3ccccc32)c1
",3.3047,0.511305386414,2.128716571228632
"Cc1cccc(OC2CCN(C(=O)C[C@@H]3NC(=O)N(c4ccccc4)C3=O)CC2)c1
",2.8799200000000003,0.767280921353,2.79257030580424
"C[C@@H](SC[C@H](O)CO)C(=O)Nc1ccc(F)cc1N
",0.8213,0.5906530696360001,3.048165250964411
"CCC[C@@H]1C[C@H]1NC(=O)NCC1([NH+]2CCCCC2)CCN(C)CC1
",1.0074,0.686914084571,4.706237484437978
"C#CCN1CCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)OC)CC1
",1.5697,0.489607262092,3.131916421520584
"CC(C)(C)Oc1ccc(O)c([C@H]2CCC[NH2+]2)c1
",1.9678,0.8288408315029999,4.0115883106977215
"CC[C@@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccc(-n2cccn2)cc1
",3.2087,0.7610496705490001,2.9147994596160416
"O=C(CCNC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2C1)N1CCN(c2ccccc2)CC1
",-0.9261,0.688532414699,3.529779543266196
"CNc1nc2c(C)cccn2c(=O)c1/C=N/c1ccccc1
",2.79522,0.7504650222689999,2.5069013791647805
"Cc1ccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1C
",3.08704,0.7770001045280001,2.7956998808737232
"CCn1c(S[C@@H](C)C(=O)c2ccccc2)n[nH]c1=O
",1.9548,0.6735318890449999,2.5464321305541815
"C[C@H]1CCCC/C1=C\C(=O)[O-]
",0.8728,0.532446858951,3.8513572533704337
"COc1cccc(CC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3F)c2)c1
",4.12472,0.5702628732580001,1.9591910657052232
"C[C@H]1CCCC[NH+]1CCNC(=O)NCCc1cccs1
",1.0471,0.7316018063899999,4.225001988929007
"CCn1c(-c2cc(NC(=O)COC)[nH]n2)cc2ccccc21
",2.6362,0.757781926627,2.587292587955988
"CCCNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
",2.4193,0.8724162854749999,2.0925881246221856
"O=C(C[NH+]1CC=C(c2ccccc2Cl)CC1)NCc1ccccn1
",1.7234,0.8756238897959999,3.715698292491794
"C[C@@H]1Cc2ccccc2N1C(=O)Nc1cccc(F)c1
",3.8088,0.813631269568,2.351490931088126
"C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1
",2.8160000000000003,0.90534292227,3.1534615102779817
"C[C@](O)(CNC(=O)c1cnccn1)CN1CCOCC1
",-0.7104,0.773412737406,2.9263662347318498
"Cc1cc(C2=N/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)O2)ccc1Br
",4.48412,0.507630877457,2.586600098581842
"C[C@@H](CNC(=O)c1cnccn1)c1nc(-c2ccccc2)no1
",2.0601,0.778500699181,2.6939643134683937
"Cc1nn(C(F)F)c(C)c1CC(=O)N1C[C@H](C)CC[C@@H]1C
",3.08454,0.849458427949,3.3852120610330205
"Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)SC[C@H](C)CO)c1C
",2.90024,0.588588957284,3.2084628663741928
"COc1ccc(Br)c(C[C@@H](CO)c2ccccc2F)c1
",3.9154,0.865102879847,2.593625459717389
"CO[C@]1(C)C[C@H](NC(=O)c2ccccc2Br)C1(C)C
",3.3825,0.906679704192,3.3813878753988007
"c1csc(CNc2ccc3ccccc3c2)c1
",4.5134,0.677599051835,1.7333036859129545
"CC[C@H](NC(=O)Nc1cc(COC)ncn1)c1cccc([N+](=O)[O-])c1
",2.804,0.5842873034699999,2.879298702700397
"CSCC[C@@H]1NC(=S)N([C@@H](C)c2ccccc2C(F)(F)F)C1=O
",3.6048,0.790949443402,3.534206423429346
"COCC[NH2+]Cc1c[nH]nc1-c1cnn(C)c1
",-0.48,0.6913634349079999,4.095870035529725
"O=C([O-])CNC(=O)NCc1ccc(Cl)cc1
",-0.1109,0.795721329083,2.2776806431804992
"CCOc1ccccc1NC(=O)[C@@H](Nc1ccccc1)c1ccccc1
",4.8772,0.6133265062259999,2.191062317468038
"O=C(NC(=S)Nc1c(O)ccc2ccccc12)c1cccc(F)c1
",3.8113,0.475290396573,2.0401834827230503
"COC(=O)[C@@H](C)NS(=O)(=O)c1cc(OC)c(OC)cc1C
",0.8520200000000001,0.794597543284,2.4766896284144657
"O=C(c1ccc[nH]1)N(Cc1ccsc1)Cc1ccco1
",3.5118,0.762147075742,2.5119898501502385
"O=C(/C=C/c1cccs1)N(Cc1ccco1)c1ccccn1
",3.9827,0.646216277268,2.5091917595536195
"COc1ccc(/C=C(/C)C[NH+]2CCC[C@H](N3CCNC3=O)C2)cc1
",1.171,0.86197078834,4.205028788785805
"CCOC(=O)C1=C(C)C(C(=O)COc2cccc(Cl)c2)=N[C@@H]1C
",3.0106,0.7415734780300001,3.1133659208162694
"Cc1nc2n(n1)C[C@@H]([NH2+]C[C@H](O)c1ccc(F)cc1F)CC2
",0.47652,0.880648701373,4.376736409627382
"O[C@@]1(C[NH+]2CCCC2)COCCN(c2nc3ccc(Cl)cc3s2)C1
",1.1961,0.864791307825,4.167779171612674
"FC(F)(F)c1cccc(-c2cccc([C@@H]3CCC[NH2+]C3)n2)c1
",3.2082,0.893150812911,3.6066132412929304
"C[C@H](NC(=O)N[C@@H]1CCN(CC(F)(F)F)C1)c1ccc2c(c1)OCCO2
",2.4546,0.850809690388,3.1213963268731826
"O=C(NCC1CCC(C(=O)Nc2cccnc2)CC1)c1nnc2ccnn2c1[O-]
",0.7678,0.662586758466,2.8719149215212263
"CC1CCC(N(C(=O)CN(C)CCC#N)C2CC2)CC1
",2.40158,0.7489726092810001,2.5912142569299004
"CCC[NH2+][C@H](C[C@H]1CCCO1)c1cc(C)c(F)cc1F
",2.85682,0.8474668874310001,4.150469950278004
"Cc1nonc1C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
",1.73322,0.930194250976,3.4030922795087517
"COc1cccc(C(=O)N2CC[C@]3(C2)C(=O)Nc2ccccc23)c1OC
",2.4398,0.921053434371,3.2099034067701537
"Cc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
",4.39642,0.589993115389,1.864009071472472
"CCSC[C@H](C)N(C)c1ccc2nnc(C(F)(F)F)n2n1
",2.7209,0.843740622371,3.567383938315091
"O=C(COc1ccccc1)Nc1ccc(OC[C@@H]2CCCO2)cc1
",3.2619,0.833966687463,2.184464368950545
"CC[NH+](CC)CCSCc1cc(Cl)ccc1N
",2.0801,0.591168989444,3.653965436177709
"Cc1occc1-c1nnc(SCc2ccccc2)o1
",3.93032,0.6507746832410001,2.153704438030012
"C[NH2+][C@H](Cc1ccn(C2CCCC2)n1)[C@@H]1CN(C)CCO1
",0.4331,0.874588119076,4.271444298467717
"O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(N2CCOCC2)cc1
",2.4261,0.641309235944,2.2296221878508007
"CN[C@@H](Cc1[nH+]cc(C)c(OC)c1C)[C@H]1CN(C)CCO1
",0.58724,0.87959222752,4.5910741110519675
"O=C(CCOC1CCOCC1)NC[C@H]1Cc2ccccc2O1
",1.692,0.875776388254,2.7862202742599624
"O=C(c1ccc(Cl)cc1)C1CC[NH+](Cc2ccccn2)CC1
",2.4128,0.879438403195,3.232776482186756
"Cc1nc(Cl)sc1C(=O)N[C@@H]1CCCOc2ccccc21
",3.74862,0.8891977716480001,2.7739774605822984
"O=C(Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCCO1
",1.9309,0.921235714544,2.498902420687456
"COC[C@@H](N[C@H]1CCc2ccc(F)cc21)c1ccccc1
",3.7903,0.874983433263,2.9019234914059275
"CN[C@@]1(CO)CCC[C@H]([NH+](C)CCN(C)C)C1
",-1.0442,0.587417851683,5.080108844080612
"CN(CC(C)(C)O)C(=O)COc1cc(Cl)c(Cl)cc1Cl
",3.2549,0.823502704443,2.40007822142694
"Cc1cc(C)cc(C(=O)Nc2cn(C)nc2-c2ccccc2)c1
",3.95624,0.7687117298139999,1.997437524453124
"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(F)c(F)c(F)c(F)c1F
",3.7627,0.38225430384,2.4976833432000536
"Cc1nnnn1-c1cccc(NC(=O)N[C@H](CO)Cc2ccccc2)c1
",1.69582,0.631130105734,2.61597379115225
"CCC[C@H](C)NC(=O)[C@@H](C)Sc1ccc(F)cc1
",3.6111,0.778974551789,2.6327870848031285
"COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)NCc1ccc(F)cc1
",2.7609,0.7986459435259999,2.6757936773482456
"Cc1cccc(O[C@@H](C)CNC(=O)C[C@@H](O)c2cccc(F)c2)c1
",3.14132,0.808241243398,2.8474459305019733
"COc1ccccc1[C@H]1C[C@H]1C(=O)NC(C)(C)c1cccc(F)c1
",3.9893,0.8700149079539999,2.9267451268280364
"CC[NH2+]Cc1ccc(OCC(=O)NC2CCCC2)cn1
",0.6025,0.7817613392839999,3.0056993497680957
"CSc1ccc(O[C@@H](C)C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1
",4.24308,0.700292373858,2.7677461752278685
"NS(=O)(=O)c1cnc(N[C@H]2C[C@H]3CCCc4cccc2c43)s1
",2.7673,0.8978803252840001,3.5897439955898065
"C[C@@H](Sc1ncc(-c2ccc(F)cc2)o1)C(=O)N(C)CCC#N
",3.3333800000000005,0.74459503695,2.9549454881239616
"[NH3+]C[C@H]1CCCC[C@H]1Oc1ccncc1Cl
",1.9145,0.884364235132,3.794556500277898
"COc1cc([C@H]([NH3+])C2CCCC2)ccc1Cl
",2.8218,0.861046589327,3.1700761616523057
"[NH3+]CCc1cccc(OC/C(Cl)=C/Cl)c1
",2.1688,0.852848581278,3.2749100418808395
"Cc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(Cl)cc4F)c3C2=O)c(F)c1
",4.76954,0.404066065283,2.5845489629941683
"Nc1ccc(Cl)c([C@H]2CCC[NH2+]2)c1
",1.3205,0.663035959051,4.267346563131927
"C[C@H]1CN(c2ccc(NC(=O)CCC3CCCC3)cc2)CCO1
",3.8206,0.869897982383,2.477546862262884
"CNC(=O)c1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1
",2.7917,0.868733260478,3.013409829319684
"Cc1cc(F)cc(N[C@H](C(N)=O)c2c[nH+]cn2C)c1
",0.92522,0.873436606567,4.043058227461627
"O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1=O)N1CCC(CO)CC1
",2.2493,0.864423796483,2.7190050113213537
"CC(C)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
",2.8272,0.757008576302,2.8704087959738978
"C[C@@H](c1cccc(O)c1)N(C)C(=O)N[C@H]1CC=CCC1
",3.2033,0.8191084487279999,3.2313152799483325
"CCCCCNC(=O)C(=O)Nc1ccc(OC)c(C)c1
",2.24852,0.620676436266,1.7744900611257035
"O=C(Nc1ccccn1)c1cc(-c2ccc(Cl)cc2)n[nH]1
",3.3774,0.763443350513,1.9931687150097237
"Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C=O
",3.66754,0.783813903838,2.261884185803531
"Cc1ccc(C)c(N2CCN(C(=O)[C@H]3CCCN(c4nc5cccnc5n(C)c4=O)C3)CC2)c1
",2.51054,0.597254791287,2.9393068437547463
"C=C(Cl)COc1ccc([C@H](C)[NH2+]C[C@H]2CCCS2(=O)=O)cc1
",2.0195,0.826884758505,4.3428826733055335
"O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](c2ccccc2)C1
",4.9064,0.65678997358,3.0628218095399036
"Cn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2cc(S(N)(=O)=O)ccc21
",2.5529,0.542383677114,2.320805113828918
"CC(C)COc1ccccc1CNC(=O)N[C@@H](C)C(=O)N(C)C
",1.9973,0.8108945894580001,2.535763439426692
"C=CC[NH+](CC(=O)[O-])Cc1nc(C(C)(C)C)cs1
",-0.2386,0.7490574903730001,4.872205996911274
"C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2cccc(Cl)c2)C1=O
",3.05768,0.811422765028,2.6566025287707955
"COC(=O)[C@H](CO)Nc1nc(Br)cs1
",0.8514,0.813149801619,3.2027844663280964
"COC(=O)C1(NC(=O)c2ccc3ncsc3c2)CCCCC1
",2.902,0.876290345848,2.443202478065876
"C=C(C)C[NH+](CC)CCC(=O)NC(=O)NC
",-0.687,0.550175123162,4.415386711102856
"COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(Cl)c3)nc2c1
",3.9373,0.571384271023,2.2759912951475982
"O[C@H](C[C@@H]1CCCO1)[C@@H]1CCc2cccnc21
",2.0414,0.872466111638,3.620325339063888
"CCn1nc(C)cc1C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
",2.28492,0.766762513115,2.4931131817713528
"CCN(CC(C)(C)O)c1[nH+]c(C)ccc1/C(N)=N/O
",0.5008199999999999,0.319454289925,3.896478481986055
"C=CCc1c(C)nc(Nc2nc(C)c3cccc(OCC)c3n2)[nH]c1=O
",3.20074,0.652709098539,2.7805618393056
"COC(=O)CNC(=O)c1cc(C)n(-c2ccccc2C)c1C
",2.30536,0.882850616424,1.9695787418021415
"CC[C@@H]1CCCC[C@@H]1[NH+]1C[C@@H]2CCCCN2C[C@@H]1C
",2.0967,0.806563515624,4.858322423076695
"CCCOc1ccc(C[NH+](C)C2CCC(OC)CC2)c(O)c1
",2.1533,0.8138241104899999,3.8290214653269583
"Cc1cc(F)ccc1S(=O)(=O)N(C)C1CCC(=O)CC1
",2.26632,0.861843519839,2.361874769750413
"Cc1ccc(C(F)(F)F)c(C(N)=S)c1
",2.6480200000000003,0.7320681582080001,2.1730190472306
"Cc1[nH]c2ccccc2c1[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1
",3.50492,0.5367205393710001,3.6482078728883187
"O=C(Cn1ccc(-c2cccc(-c3nccs3)c2)n1)NC[C@@H]1CCCO1
",2.9688,0.719194562895,2.9016012916517515
"Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)CC2)c1C
",1.77604,0.802851878248,2.636258467127332
"COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
",3.7055,0.522457080524,4.2341432836970485
"CC(C)n1nc(C[NH2+]CCCO)c(-c2ccccc2)n1
",0.9718,0.750647487736,3.5182526374967003
"FC(F)(F)[C@H](NCc1cn2ccccc2[nH+]1)C1CCCC1
",2.9641,0.915155162059,4.29561438365922
"CCOCCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
",1.9357,0.497329399651,2.1189030182037047
"C[NH+]1CCC(Nc2ccccc2NC(=O)[C@H]2C[C@H]2c2ccco2)CC1
",2.1108,0.7843716520890001,4.048142625746333
"CCc1onc(C)c1NC(=O)c1cc(Cl)nc(N2CCCC2)c1
",3.44632,0.848738140217,2.585191843979752
"CC[NH2+][C@H](CCN1C[C@@H]2CCCC[NH+]2C[C@@H]1C)C(=O)[O-]
",-2.7802,0.5818459152350001,6.2363121750215305
"CC(C)OCCCNC(=O)N[C@H]1CCCc2ccc(F)cc21
",3.3174,0.778036943906,2.684304095599911
"C[NH2+][C@@H](COC(C)C)c1ccc(Br)s1
",2.1699,0.880799344598,4.1927115918341675
"Cc1ccc(F)c(Oc2ccc(N)c(N)n2)c1
",2.48582,0.8344136230470001,2.266574928812732
"CCc1cnc(CCNC(=O)C2(C#N)CCCC2)s1
",2.44818,0.898322605139,2.8223207383963125
"CC1(C)C(=O)Nc2ncc(Br)cc21
",2.0738,0.758247978442,2.7625645851736618
"C[C@@H](COc1ccccc1)OC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1
",2.3403,0.729757765547,3.5081414154176294
"Nc1c(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)cccc1[N+](=O)[O-]
",3.0546,0.380242321937,2.6899357216053588
"Cc1cccc(-c2nnc3sc(CN4C(=O)c5ccccc5C4=O)nn23)c1
",2.95742,0.509575459209,2.361333062429736
"Cc1ccc2c(c1)=C[C@@H](CN(CC(C)C)C(=O)c1ccc(Cl)cc1)C(=O)[NH+]=2
",1.08392,0.8509151840979999,3.7580530327573793
"Cc1cnc(C[S@](=O)[C@H](C)c2ccc(F)cc2)o1
",3.13202,0.843005239499,3.5839383940652936
"N#C/C(=C\c1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
",4.6208800000000005,0.506607750594,2.415410865406111
"OCC1(c2ccc(Cl)cc2)CC1
",2.3639,0.745409744933,2.0736114914777684
"Nc1cc(N)nc(SCC(=O)Nc2ccccc2Cc2ccccc2)n1
",2.9626,0.4534935358,2.121716874079046
"COc1ccccc1CN(C(=O)Nc1cc(C#N)ccc1Cl)C1CC1
",4.41678,0.82611139507,2.1384918955173013
"CCc1nn(C)cc1CNC(=O)Nc1ccc(Br)c(F)c1
",3.2058,0.8716528402200001,2.386362188071427
"CNC(=O)CNC(=O)c1ccc(C(N)=S)cc1
",-0.2034,0.668171723098,1.834111063445908
"Cc1ccc(NC(=O)CNc2cccc(OCC(=O)N(C)C)c2)c(Cl)c1
",3.16602,0.7684008395309999,2.0127314125405835
"C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1
",3.1179,0.818974139153,2.9733516201680916
"O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccc([N+](=O)[O-])cc1
",2.8475,0.362186118777,2.275988159253565
"Cc1nnc(SCCC(=O)Nc2cccc(Cl)c2)n1N
",2.07462,0.654768108032,2.149871564622206
"CN(C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccc(F)cc1
",2.414,0.621657193224,2.141096746297711
"C[C@@H]1OCC[C@@H]1[C@H](O)c1ccc(-c2ccccc2)cc1
",3.812,0.8887142295999999,3.096023528742092
"O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCN1C(=O)c1cccs1
",0.9792,0.77606317162,2.7992802526907123
"CO[C@]1(C)C[C@@H]([NH2+]CCc2nc3cc(F)ccc3n2C)C1(C)C
",2.0219,0.920350681517,4.298167004783476
"Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)nc12
",3.92232,0.630325667145,2.285368538232696
"CC[C@@H](NC(=O)c1cnc2sc(C)cn2c1=O)C(=O)OC
",0.7458199999999999,0.8558591502490001,3.0142325213110417
"Cc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
",4.95292,0.33833943643700004,2.25283812158574
"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)CC1
",1.935,0.841355468054,3.529953877955432
"CCCC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](C)C#N)c1C
",1.948,0.696022112692,2.679787945915294
"CC(C)Oc1ccccc1NC(=O)N1CCN(C(=O)c2cccnc2)CC1
",2.8587,0.8937739978560001,2.0220004873125457
"Cc1ccc(Sc2cc(C)c(N)cn2)c(C)c1
",3.74026,0.8490889867679999,2.3386220646556133
"O=C(c1ccncc1)N(Cc1ccco1)Cc1cccs1
",3.5787,0.705266429719,2.1653312134842797
"Cc1cc(NC(=O)C[C@H](C)[NH2+][C@H]2CCCC[C@@H]2OC2CCCC2)no1
",2.53392,0.7903821618410001,4.232086224169207
"Cn1nc2c(cc1=O)C[NH+](Cc1nnc(C3CC3)o1)CC2
",-0.8181,0.835605316176,4.475545152889992
"Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)nn2)n1
",2.51974,0.677354700287,2.334212201070942
"Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
",1.5802200000000002,0.439106426889,2.6924763972802808
"COC(=O)C(C)(C)[C@H]1CCC[NH+]([C@@H]2CCN(c3ccccc3F)C2=O)C1
",1.4251,0.8320994240270001,4.503010631302378
"CC[C@H](C#N)Oc1cccc(CNC(=O)N2CCc3ccc(C)cc32)c1
",3.9483,0.858479565764,2.873941084291543
"COc1sc(C)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
",3.32752,0.481705690995,2.794994718028778
"Cc1nnc(CN(Cc2cc(-c3ccccc3)[nH]n2)C(C)(C)C)o1
",3.56882,0.757418994824,2.7973929849854926
"COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc21
",2.37574,0.561668115128,2.421970974350796
"CC(C)(C)OC(=O)Cn1c(=O)oc2ccccc21
",1.9362,0.767320456134,2.0646273569181317
"O=C(Nc1cc(F)ccc1Cl)[C@@H]1CCCN1C(=O)c1cccs1
",3.7839,0.8860146614409999,2.44832686756183
"O=C(Nc1nnc(C2CC2)s1)c1cc(-c2ccc(F)cc2)[nH]n1
",3.197,0.7583147412800001,2.360252360386422
"C[C@@H](CCCO)NC(=O)N(Cc1ccccc1)C1CC[NH+](C)CC1
",1.0363,0.707313962791,3.699336327398064
"O=C(Cn1c(Cc2ccccc2Cl)nc2ccccc21)Nc1ccc2c(c1)OCO2
",4.6479,0.488491109399,2.1443953614095186
"Cc1coc(-c2cccc(NC(=O)Nc3c(C)n[nH]c3C)c2)n1
",3.63396,0.669935830186,2.44777835285549
"CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C/NNC(=O)c1cccc([N+](=O)[O-])c1
",2.75264,0.457673748991,2.468048575367378
"CC(C)[C@H](C(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(Cl)cc1
",4.4201,0.822765385951,2.3748162980462286
"Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1
",3.23424,0.599134227706,2.0526555364814083
"CCn1c(CNc2[nH+]c3ccccc3n2C(C)C)nc2ccccc21
",4.018,0.5777608188319999,3.1528204669458733
"CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(I)c2)NC(=S)N1
",3.7227,0.480166784146,2.7047467346378835
"Cc1nc(N/N=C\c2ccc(C(C)(C)C)cc2)sc1C
",4.50344,0.637124325892,2.256192718468361
"CCc1ccccc1NC(=O)CSc1ccc(-n2nccc2C)nn1
",3.26392,0.6773762520800001,2.3443858515612583
"COc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1
",1.5592,0.71291249678,2.2012969835603826
"CC(C)c1nc(CC(=O)NOCC(N)=O)cs1
",0.3421,0.7347397796699999,2.6897883209709916
"C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)NCc2cccc(OCC#N)c2)CC1
",1.59878,0.875883430998,2.970198223606588
"Cc1ccc(OCc2nc(CC(=O)NC[C@@H]3COc4ccccc4O3)cs2)cc1
",3.52922,0.630333125011,2.723912969816149
"Cc1cc(C[C@@H](C)N[C@H](C)c2nccs2)n[nH]1
",2.45642,0.85633195751,3.510871972990857
"Cc1cc(C[C@@H](C)N[C@@H](c2ccccc2)C(C)C)n[nH]1
",3.63602,0.8199555040000001,3.092782038190092
"O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1cc(Cl)cc(Cl)c1
",4.4744,0.423434254659,2.5045424490277832
"Cn1cc(Br)c(C(=O)N/N=C/c2cc(Cl)ccc2O)n1
",2.3055,0.654334664107,2.497818173013816
"CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCC[NH+](C)CC3)ccc21
",-0.2733,0.756684903635,3.727636863975741
"CO[C@@H](C)C(=O)Nc1cccc(NCc2cn(C)nc2-c2ccccc2)c1
",3.6726,0.652983412751,2.6008400217683683
"Cc1ccccc1CCNC(=O)C[NH+]1CCC(NC(=O)Nc2ccccc2)CC1
",1.52272,0.579387889181,3.0067632731695784
"COc1cc(OC)c([C@@H]2CC[NH2+]C[C@@H]2C(C)C)cc1OC
",2.0353,0.907864524492,3.9519261004418866
"COC(=O)[C@H](C)Nc1cc(C)ccc1[N+](=O)[O-]
",1.87662,0.494804052213,2.5003665758368374
"CCOc1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cn1
",0.7873,0.902444305003,2.983265579597509
"Nc1ccccc1C(=O)n1ccc2ccccc21
",2.912,0.654641196369,1.9958849526191338
"C[C@H]1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)C[C@H](C)O1
",4.0777,0.853033722135,3.4710314643710887
"O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccc(Cl)cc1
",4.3477,0.496365610036,2.1645629176263164
"Cc1cccc(C)c1NCC(=O)N(C)Cc1ccc(F)cc1
",3.51304,0.895232155237,1.9120656018273632
"CCc1ccc2nc(C)cc(C(=O)NCC[NH+]3CCC[C@@H](CO)C3)c2c1
",1.1226200000000002,0.736129823182,4.0349589190755015
"O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3O)n[nH]2)c1
",2.7525,0.564228492778,2.249240543509094
"C[C@H]1OCC[C@@H]1[NH2+]C[C@H](C(=O)N1CCOCC1)c1ccccc1
",0.3698,0.871957051759,4.05247266567363
"C[C@H](CNc1ncc(C(N)=O)cc1Cl)C[C@@H](C)O
",1.6528,0.740179853425,3.220223701757602
"COc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(Cl)c2O)c1
",3.2147,0.503158446746,2.0114472033406035
"[NH3+][C@H]1COc2ccc(Cl)c(F)c21
",1.1545,0.660084840049,3.899134142816707
"CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ccc3c(c2)CCC3)c1
",3.963,0.751214813521,2.1297925548579624
"C[C@@H](NC(=O)c1cc(F)cc2[nH]cnc12)c1cc2ccccc2o1
",3.9392,0.579429551715,2.8634087846083744
"COc1ccccc1C[NH2+]Cc1cc(C(N)=O)cs1
",1.1192,0.8412496386480001,3.187718174293748
"CCN1C(=O)/C(=C/c2c(C)nn(C)c2C)SC1=S
",2.2580400000000003,0.6168161459489999,2.51148754137653
"CN(CCc1cccs1)C[C@]1(C[NH3+])CCOC1
",0.871,0.831916798504,3.761080484785032
"CC1(C)CCC[C@@H]([NH2+]CC2C(C)(C)C2(C)C)C1
",3.2008,0.765809629678,4.4493577646480285
"C[C@H]([NH2+]Cc1cccs1)c1nnc2ccccn12
",1.6154,0.780317188884,3.7700627639649738
"C[C@H](OCC(F)(F)F)C(=O)N1CCC(c2ccc(F)cc2)CC1
",3.4991,0.7717618916410001,2.6748450416953915
"Cc1sc(NC(=O)c2cc3ccccc3oc2=O)nc1-c1ccc(Br)cc1
",5.239719999999998,0.425542909464,2.1679533344653947
"N=C1/C(=C\c2ccc(O)c(Br)c2)C(=O)N=C2SC(N3CCCC3)=NN12
",2.82717,0.6775102494419999,2.9042737713879103
"Cc1ccc(OCCn2cnc3c(oc4ccccc43)c2=O)cc1
",3.53012,0.563597027619,2.0773778589350744
"Cc1nc(-c2ccc(CC(=O)O[C@@H](C)c3ccccn3)cc2)cs1
",4.36042,0.621343096916,2.6634101224010163
"O=C(Cc1ccncc1)NNC(=O)NCc1nc(C(F)(F)F)cs1
",1.63,0.729408620219,2.536175628329857
"C[C@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1cccs1
",3.4698,0.688717928656,2.732044905009712
"CCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl
",2.3401,0.604360081438,2.006177046776904
"C[C@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)c1c[nH]c2ccccc12
",3.1768,0.429761637789,2.655804180686374
"Cc1ccc([C@@H](C)[NH2+][C@H](C)c2nc3c(s2)CCCC3)s1
",3.77742,0.8877665526090001,4.200584091400039
"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc[nH+]5)CC4)[C@H]3[C@H]3O[C@]132
",0.731,0.596421708604,6.5297059450628385
"C=CC[C@@H]1Cc2c(N)cccc2[C@@H](CC=C)N1
",2.9764,0.607873382732,3.88121043452932
"O=C1O[C@@H]2C[NH+](Cc3cccc4c3OCO4)C[C@@H]2N1C1CCCC1
",0.9458,0.90901424691,4.564616843986915
"COc1cc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)ccc1NC(C)=O
",2.35052,0.645294687612,3.1294425610283048
"O=C(Nc1ncc(Cc2ccc(F)cc2F)s1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
",4.8947,0.549122093367,2.7494046126464
"Cc1c[nH]c(C[NH+]2CCCC[C@@H]2CCc2cccc(O)c2)c(C)c1=O
",2.2675400000000003,0.782931520169,4.392784241086424
"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)C(=O)c1ccco1
",1.8451,0.941465009361,4.276368292434928
"C[NH2+]CC[C@H]1CCCCN1c1nc2ccc(C)cn2n1
",0.97992,0.916942430635,3.887554675329364
"CCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)c(OC)c2)cc1
",4.4581,0.570939497874,2.030809484512295
"CCn1c(=N)n(C[C@H](O)c2ccco2)c2ccccc21
",2.26877,0.765618953823,2.968031012059784
"O=C(NC(c1ccccc1)c1ccccc1)N1CCC(N2CCCC2=O)CC1
",3.5724,0.8639467552339999,2.150289158171105
"O=C(C[NH+]1CCC[C@H]1[C@@H]1CCCC1=O)NCC(F)(F)F
",0.0814,0.7921938937459999,4.8315143847826025
"CCC[NH2+]C/C=C/c1cccnc1
",1.0682,0.678743264901,3.705431652842834
"Cc1cccc(NC(=O)[C@H](C)[S@](=O)Cc2ccc(Cl)cc2)c1C
",4.23274,0.842211699649,2.8649714003878715
"CC[C@H](CCO)CNC(=O)[C@H]1CCCC[NH2+]1
",-0.3729,0.6027934666570001,4.500787135729404
"Cc1nn(C)cc1[C@@H](C)NC(=O)NCc1ccc(Cl)nc1
",2.33732,0.8526401227179999,2.7832631369748704
"CC[C@H](OC1CCCC1)C(=O)Nc1cc(C)nn1-c1ccncc1
",3.25202,0.8692419795180001,2.972376008688641
"O=C(COc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)NCc1ccco1
",3.998,0.572313788725,2.7780736709733493
"N#C[C@H](c1ccccc1)[C@H]1CCCN1CCS(=O)(=O)Oc1ccccc1
",3.16698,0.6904028413009999,3.304126611383193
"Cc1ccccc1O[C@@H](C)C[NH2+]C1CCN(C(=O)CC(C)(C)C)CC1
",2.75292,0.855331178797,3.6097897586010177
"CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1OCc1cscn1
",3.723,0.631766929031,2.3159310251291605
"Cc1noc(CSc2ccccc2C(=O)OC[C@@H]2CC=CC[C@H]2C)n1
",4.42942,0.413736046176,3.357694127326945
"O=C(NC(=S)Nc1cccc(N2CCCC2)c1)c1ccc(Br)cc1
",4.1761,0.724570714797,1.8937391585050705
"Cc1c(Cl)cccc1NC(=O)N[C@@H]1CCCC[C@H]1CO
",3.32102,0.7867506139899999,2.7900062140142663
"CC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1
",3.4301,0.805492715561,2.3615248756578744
"CCOc1cccc(C2=NN3C(=NN[C@@H]3[C@H]3C=C(C)N=N3)S2)c1
",2.7342,0.917402865768,4.359871843228613
"CC(C)Cn1ncc(C(=O)OC2CCN(S(C)(=O)=O)CC2)c1C1CC1
",1.9973,0.720191085724,2.6867062135522097
"N#Cc1c(-c2ccncc2)c2c([nH]c1=S)CCCC2
",3.55667,0.784459145803,2.678212300167873
"Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1cccs1)CC(=O)N2
",5.08852,0.449053653079,3.359947944998405
"CC(C)(CN[C@H]1C[NH+](Cc2ccccc2)C(C)(C)C1)NS(C)(=O)=O
",0.5398,0.6828505513500001,4.2801270856728655
"CC(=O)c1cc(C(N)=O)n(C)c1
",0.3266,0.657767657552,2.2735668715815347
"CNS(=O)(=O)CC(=O)Nc1ccc(COc2ccccc2)cc1
",1.7533,0.8138798443440001,1.881717761139516
"CC(=O)N1CC[C@H](c2n[nH]cc2C)C1
",1.05392,0.7343159861399999,3.3950511122327987
"COc1cccc([C@H]([NH3+])CN2C(=O)CCCCC2=O)c1
",0.9074,0.8437027182960001,3.1517738113657416
"CCN(CC)c1ccc2nc3c(=O)[nH]c([O-])nc3nc2c1
",0.7861,0.725583358827,3.0770689137828864
"CCc1cnc(C)nc1N[C@H](C)Cc1cccnc1
",2.78552,0.8880116873839999,2.8482212452131077
"CCC(C)(C)NC(=O)c1nn(C(C)C)c(=O)c2ccccc12
",2.8958,0.936365094615,2.2750805931711118
"Cc1ccc(NC(=O)C(=O)N2CSC[C@H]2C(=O)[O-])cc1
",-0.41508,0.7765259243829999,3.155992572604503
"CCC[C@H]1CN(Cc2cnc3nc(C)cc(C)n23)CCO1
",2.34704,0.866788901531,3.2383774605822984
"C[C@@H](N)c1cc[nH+]c(N(C)C2CCCCCC2)c1
",2.6794,0.8323548318070001,3.908471438087744
"COC(=O)c1ccc(C(=O)NCCOc2cccc3ccccc23)nc1
",2.8302,0.542565793725,1.9450381048482759
"C/C(=N\c1ccccc1O)c1c([O-])n(-c2ccccc2)c2ccccc2c1=O
",3.9106,0.537839643337,2.720569852354972
"O=C(NCCC1CCC1)N[C@@H](CO)c1ccc(Cl)cc1
",2.8628,0.750074714795,2.4965565036734336
"COc1ccc(CN[C@@H](C)C(N)=O)cc1Br
",1.4211,0.8694347274169999,2.401925249308837
"Cc1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+](C)C)o1
",1.1524,0.866791049665,3.9300018333437623
"CC[C@@H](CSC)N(C)C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
",2.9571,0.784426764386,2.9888538242186624
"C[C@@H]1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)C[C@H]1N1CCOCC1
",2.0286,0.930466425003,3.267051819634636
"COc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccccc2OC)c1
",4.1166,0.420887059755,1.9357196187217625
"CCc1ccsc1[C@@H](O)[C@H](C[NH3+])c1ccccc1Cl
",3.023,0.865745100206,3.8529483295949936
"Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1
",4.74872,0.378296505259,2.372530761997309
"CCNc1nc(NCCNC(=O)c2ccc(F)cc2)cc(C)[nH+]1
",1.61692,0.683654652577,3.0475468735655493
"CCC(CC)c1nnc(NC(=O)N[C@@H](CO)c2ccc(Cl)cc2)s1
",3.9502,0.666535480446,2.8751627405810183
"C[C@@H](O)c1nc(-c2ccccc2)cs1
",2.8634,0.811239061136,2.3956271181499584
"C[C@H](NC(=O)/C=C(/c1ccccc1)C(F)(F)F)[C@@H]1CCCO1
",3.3160000000000003,0.8507447714290001,3.233676368135294
"CCc1nc2c(s1)[C@H]([NH2+]CCOc1ccc(Cl)cn1)CCC2
",2.7737,0.819143814498,4.047015130029193
"CCc1cc(C(=O)N/N=C/c2ccc(O)cc2O)c2ccccc2n1
",2.9723,0.499543840012,2.3173002069242035
"CCN(C[C@@H]1CCOC1)C(=O)CNc1cccc(C(F)(F)F)c1
",3.0023,0.862660204008,2.7927269785085773
"O=C(CNC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1)NCc1ccccc1
",0.8056,0.686336886285,3.683130539378855
"Cc1nn(-c2ccc(C#N)c(N)c2)c(C)c1Cl
",2.59642,0.7846194127509999,2.435934140368984
"O=C(NCCCSc1ccccc1)N[C@@H]1CCCC[C@H]1CO
",3.0191,0.5282833254420001,2.892802786798597
"CCC[C@@H]([NH2+][C@@H]1COc2ccccc21)C1CC1
",2.2622,0.829438429824,4.146483138610952
"COc1ccc([C@H]2SCC(O)=Nc3n[nH]cc32)c(OC)c1
",2.8511,0.904562325839,3.7648451528899898
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(C(F)(F)F)c1
",3.64692,0.8425812203219999,2.454973613799021
"COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(Br)c1OC
",3.8836,0.595060564576,1.9790400133584496
"COc1ccccc1N1CC[C@@H](CN[C@H]2C[NH+](C(C)C)C[C@H]2C)C1
",1.4227,0.834075892959,4.3115261131611575
"Cc1c(NC(=O)c2cc[n+]([O-])cc2)cccc1N1CCOC1=O
",1.83732,0.696442820722,2.536664270015254
"CCCNc1nc(C)cc(-c2cc(C)ccc2F)n1
",3.72144,0.883165696384,2.0986634573126164
"Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N(C)c1ccccc1
",3.45962,0.630458147931,2.473038318452476
"CSC[C@@H](C)C(=O)NC1CCC(C)CC1
",2.6804,0.799504875782,2.780947259141662
"CC(C)c1ccc(Cc2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1
",3.9623,0.523300398483,2.3662200347307087
"Cc1noc(C)c1COC(=O)COc1ccccc1[N+](=O)[O-]
",2.3218400000000003,0.458456446169,2.1674227266697343
"CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1
",3.0176,0.839277926614,2.4858520144438767
"COC(=O)NCC(=O)Oc1cc(C)cc(C)c1C
",1.87326,0.661843466392,2.1347798490688383
"CC/C=C/C/C=C\CCOC(C)=O
",2.8521,0.35586513481700005,2.6575897500088264
"CCCCOC(=O)C[NH+]1CCC(c2nc(C)no2)CC1
",0.48362,0.619419758249,3.792661544379292
"CCOCC(=O)NNC(=O)c1ccccc1Cn1cncn1
",0.1239,0.7583651776870001,2.25525962092302
"CC(C)C[C@@](C)(NC(=O)c1cc2ccccc2cc1OC(F)F)C(N)=O
",3.4611,0.772396792133,2.9210736592841187
"CC[C@@H]([NH2+]Cc1cc(F)ccc1F)c1ccc(OC)cc1
",3.1881,0.8563768411239999,3.3433860655366647
"O=C(CCCNC(=O)c1ccc(F)cc1)Nc1cccc(F)c1F
",3.2526,0.782871667816,1.7934514033011553
"Cc1ccc(S(=O)(=O)NC(=O)N(C2CC2)C2CC[NH+](C)CC2)cc1
",0.53482,0.84698918478,3.432221615178829
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn(-c2ccccc2F)c1C(F)(F)F
",5.1811,0.555271257235,2.2972173723254325
"CCn1ncc(NC(=S)NNC(=O)c2nn(C)c(C)c2Br)c1C
",1.64724,0.541039001346,2.7471750087058435
"S=c1c(-c2ccccc2)cnc2sccn12
",3.79229,0.587540858752,2.498182517901524
"COC(=O)c1ccc(C)c(NCc2ccc(SC(=O)N(C)C)cc2)c1
",4.16742,0.617138172984,2.1671515706248035
"C[C@H](N[C@@H](C(N)=O)c1ccc(F)cc1)c1ccc(F)cc1Cl
",3.4954,0.864381399271,2.8061627867985965
"CCCCNC(=O)NC[C@@H](C)Oc1ccccc1F
",2.6923,0.743746538101,2.4029859767080275
"O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](O)c2cccs2)cc1
",2.0583,0.59370666465,2.680380274259962
"COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)cc1
",3.0563,0.577700012473,3.865062432502517
"COc1ccc([C@@](C)(O)[C@H](C[NH+]2CCCCC2)c2ccccc2)cc1
",2.7553,0.843192971565,3.911447973480791
"C[C@@H](C#N)N[C@@H](C)CCCO
",0.64908,0.62526604524,3.5792578826199453
"CC[C@](C)([NH2+]CCC(=O)Nc1ccccc1)C(=O)[O-]
",-0.5028,0.723222983795,3.691988996692397
"Cc1ccc([C@@H]([NH3+])[C@@H]2CN(C(C)C)CCO2)cc1
",1.38722,0.8884154279090001,3.591827932526831
"Nc1nn(CC(=O)c2ccc(F)c(Cl)c2)c(=S)n1Nc1cccs1
",3.60839,0.506351710509,2.9341223562288232
"CN(C)S(=O)(=O)c1ccccc1C[NH2+]Cc1cccc(C(N)=O)c1
",0.2994,0.770469187095,2.9356901466473597
"COc1ccc(C(=O)C(=O)O[C@@H](c2ccccc2)c2ccccn2)cc1
",3.6057,0.377349124603,2.5292064065368653
"C[C@@H](Nc1ccccc1C#N)[C@H]1CCC[NH+](C)C1
",1.28338,0.850422913855,4.436328355160947
"CCOc1c(Cl)cc(CNC(=O)NCc2cccs2)cc1OC
",3.8082,0.770183991874,2.0931868735655503
"c1nc(N2CCOCC2)ncc1CNCCC[NH+]1CCCCC1
",-0.1383,0.706849874928,3.56010030809089
"CC[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(OC(C)C)cc2F)C1
",3.6364,0.7761359779479999,2.9495789935476786
"CCCC(=CC(=O)N(C1CCC(O)CC1)S(C)(=O)=O)CCC
",2.6047,0.7256697995290001,3.0518521707460784
"O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)N1CCCC[C@H]1CCO
",2.4532,0.667672818543,2.7818210687452627
"CCn1nc(C)c(CNC(=O)c2cccc(N(C)C)c2)c1C
",2.5158400000000003,0.921555765811,2.1068748956482963
"O=C(Cc1ccc(F)cc1)NCc1ccc(OCc2ccccc2)cc1
",4.2636,0.663814431826,1.6042736190183169
"Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2OCC(C)C)c(C)c1
",4.77346,0.711489915528,2.0928708762458914
"NC(=O)c1ccccc1SCc1cccs1
",3.1393,0.834461031225,2.026120381702846
"COC(=O)[C@@]1(F)CCN(c2ccc(F)cc2[N+](=O)[O-])C1
",1.8253,0.484539293036,3.133434250926181
"Cc1ccc([C@H](C)NC(=O)c2cc[n+]([O-])cc2)cc1F
",2.25852,0.690664482007,2.705088796380726
"Cc1nc(NC2CCCCCC2)sc1C(=O)[O-]
",1.94972,0.840862090463,2.679655043379018
"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
",2.9196,0.480217004825,3.202172708260581
"C[C@H]1CC[C@H]([NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)C1
",0.937,0.8766323731710001,5.180981899161502
"N/C(CNC(=O)[C@@H]1Cc2ccccc2S1)=N\O
",0.5660000000000001,0.323083227262,3.043625421990684
"CCSc1nc2n(n1)[C@H](c1ccc(C)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
",4.93454,0.549155801927,3.0893070584086813
"COc1cc(CS[C@H](C)C(=O)Nc2c(C)cccc2C)ccc1SC
",5.29434,0.6436792926199999,2.658442601410382
"Cc1ccn(CC(=O)N2CCCc3ccccc32)c(=O)c1
",2.13612,0.8496793276260001,2.1327713127398624
"O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)Nc1ccccc1Cl
",2.8815,0.760967455223,3.5578798309533326
"CCCCS[C@@H]1CC[C@@]([NH2+]CC)(C(=O)[O-])C1
",0.1442,0.666278057998,5.0570044783867445
"Cc1cc(C[NH+](C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c(OC(F)F)cc1C
",2.3281400000000003,0.751514492033,3.9405726991421695
"Cc1c(C)n(C)c2ccc(C(=O)Nc3cccc4ccccc34)cc12
",5.20064,0.5186939656449999,1.9352107161333048
"Cc1ccc(C[NH+](C)Cc2ccc(C(=O)N(C)C)[nH]2)s1
",1.30132,0.8664557121200002,4.19456488029681
"CON(C)Cc1ccc(Br)c(F)c1
",2.5814,0.76020940766,2.506790519239596
"Cc1cc(C(=O)N2CCN(CC(=O)NCCCC(C)C)CC2)c(C)o1
",2.20664,0.768816687678,2.1738739786515584
"C/[NH+]=C(/NCCc1ccc(F)cc1F)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
",0.5664,0.566275258565,4.3471909550135805
"CC[C@@](C)(O)[C@@H](O)C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@H]12
",0.5484,0.446178899919,5.004676501050842
"CN(C)c1cc(C(=O)NC2(c3cccc(F)c3)CCOCC2)ccn1
",2.7224,0.922908832675,2.5638924062741517
"C[C@@H]([NH2+][C@@H](CC(F)(F)F)c1ccc(Cl)cc1)c1ccncc1
",4.0531,0.848486346208,3.8688834299259622
"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(CS(N)(=O)=O)c1
",2.9246,0.79484030354,2.1613118696608047
"CC(C)(C)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCCCC3)cc2)cc1
",4.6277,0.7688488151890001,1.8643953155174733
"C#CCOc1ccc(NC(=O)N[C@H](c2ccc(OC)cc2)C2CCOCC2)cc1
",3.9966,0.672309147041,2.7715850254076155
"N#CCC(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1
",2.90138,0.762932480566,1.8042608976355048
"CC(=O)N1CCC(CCNC(=O)N2CCc3ccc(Cl)cc3C2)CC1
",3.0563,0.886467391732,2.276368245927454
"CC(=O)Nc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(OC(C)C)cc2)cc1
",4.3228,0.687336450133,2.4408111866035327
"C[C@@H](NS(=O)(=O)c1ccccc1-c1ccccc1)c1cccnc1
",3.7881,0.74672080235,2.333426175912722
"O[C@H]1CCC[C@H]1C[NH2+][C@@H]1CCOC2(CCSCC2)C1
",1.1556,0.8285002921610001,5.4635444200188585
"Cc1ncc(C[C@H](CBr)c2ccc(F)cc2)s1
",4.31182,0.734607712739,2.9694850373753
"COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C
",2.71322,0.736610576207,2.4932627090581647
"CC(C)c1noc([C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1
",3.8662,0.827792416653,2.6002468675618324
"O=CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
",0.9118,0.78457676736,2.1473261952226843
"CC[C@H](C)N(C)C(=O)Nc1cc(NC(=O)C2CC2)ccc1C
",3.60572,0.8505944121789999,2.472479100857093
"Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)CCCC2)c1
",1.57174,0.8052292946680001,4.120412564007034
"CCN(CCO)C(=O)C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
",1.0104,0.760525645494,2.9551696917113848
"O=C(C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccccc1
",1.3825,0.665731013829,3.170228981451573
"COC(=O)c1sc(NC(=O)Cc2cccc(F)c2F)nc1C
",2.69752,0.8734397333789999,2.15247028026368
"CNC(=O)c1ccc(N2CCN(C(C)(C)C#N)CC2)nn1
",0.26038,0.879095675716,2.630095079318112
"C[NH+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccccc1F
",2.6972,0.6531169010600001,3.3101319734607486
"CC1(C)[C@@H]([NH2+]C2CCC(O)CC2)[C@H]2CCO[C@@H]21
",0.6668,0.7582592628039999,4.949212146756196
"Cc1nn([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
",2.5160400000000003,0.658886018525,2.7158466922170703
"Cc1ccc(C(N)=O)cc1NC(=O)C(=O)N[C@@H]1CCC[C@H]1CCC(C)C
",2.75352,0.6770118259110001,3.0248985723799433
"CC(C)CC[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CC(=O)N(C)C1
",2.1858,0.8415194116470001,3.3953762029644214
"CC(=O)Oc1c(C)cc(C[NH+](CCO)[C@]2(C)CCS(=O)(=O)C2)cc1C
",0.18314,0.5652893135270001,4.5004730882913515
"CCN(CC(C)C)c1ccccc1CO
",2.6612,0.799045597844,2.0849136066087937
"C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
",4.7167,0.452034159785,2.5640391352644603
"COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2N)c(OC)c1
",2.8956,0.439343989065,2.2834958574251316
"CCOC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C
",2.2245,0.689790541399,2.1579780669136066
"Cc1ccc(NCc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1
",4.3738800000000015,0.72236300123,2.154336647973833
"CC[C@](O)(c1ccccc1)[C@@]1(C#N)CC[C@H](C)C1
",3.61418,0.858411051683,3.949824029369093
"CC(C)n1cc2cc(NC(=O)C(=O)NC[C@H](C)O)ccc2n1
",1.0527,0.745694271789,2.9367118127215
"CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N1CCOCC1
",1.8991,0.795802538659,2.5894381155820216
"COc1ccc(/C=N\NC(=O)c2ccccc2Cl)cc1Cn1nc(C)c(Br)c1C
",4.73664,0.395314196946,2.292777742034046
"Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)CN2CCC(=O)NC2=O)C1
",1.64132,0.924154564054,3.295085884577748
"CC(C)CC1(CNC(=O)N(C)[C@H](C)c2cccnc2)CCCC1
",4.3905,0.8094915416940001,3.128833709277808
"CCC[C@H]1NC(=O)CN(c2ccc(C)nc2C)C1=O
",1.32994,0.902423868138,3.02538189610068
"C[C@H]1[C@@H](C)C(=O)CCN1c1ccn(C)n1
",1.2239,0.7030811292470001,3.6875509161455886
"O=C(Oc1cccnc1Br)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1
",3.3699,0.550612760609,2.678480169530628
"Cc1occc1COC(=O)c1cccnc1OCC(F)(F)F
",3.28112,0.7790447072159999,2.5106938489900354
"CC(=O)Nc1ccc(C)cc1NCC(=O)N(Cc1ccccc1)C(C)C
",3.80252,0.7715272239129999,2.0774660279251997
"O=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1cccc(NC(=O)[C@@H]2CCCO2)c1
",3.5994,0.615986184741,2.81556369759868
"C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H]1CCCN(c2ncccn2)C1
",2.0064,0.8129015052940001,3.7840275068344766
"CC(=O)NCc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2CCCO2)s1
",1.23,0.830285523547,3.2397300792217294
"Cc1cc(C)n2nc(C(=O)NCCCCc3ccccc3)nc2n1
",2.49384,0.706740609396,2.159611399307746
"CCCNS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(C)c1)N2
",4.50982,0.715532866925,3.400858377403013
"COc1ccccc1CNC(=O)c1ccc2c([O-])nc3c(-c4cccc(F)c4)nnn3c2c1
",3.0958,0.442983474061,2.7374206405398187
"C[C@@H]([NH2+]Cc1sccc1Br)C(=O)NC1CC1
",1.2411,0.854612646292,3.97208231549846
"Cc1noc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c12
",1.47072,0.7987888443819999,2.1598283199659143
"C[C@@H](NC(=O)N(C)CC[NH+]1CCCC1)C(=O)N1CCCC[C@H]1C
",0.096,0.773257355916,4.3817341064318285
"Cc1oc2ncn(C)c(=O)c2c1C(=O)NCCCN1CCOCC1
",0.28702,0.809139993003,2.4961251116823253
"CC(C)(O)CC[NH2+]C[C@H]1CCCC[C@H]1CO
",0.5095,0.594037331832,4.404107974890243
"CCc1noc(C[NH+](C)CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)n1
",1.1445,0.821310713125,4.086087000630112
"CCn1cc(CC(=O)N[C@]2(C(=O)OC)CCOC2)c2ccccc21
",1.652,0.853646095266,3.0094863273980645
"O=C(NCCCCn1cc[nH+]c1)Nc1ccccc1
",1.9041,0.7694180781219999,2.9552953720959447
"COc1ccc(Cl)c(NC(=O)C(=O)N(C)Cc2ccccc2Cl)c1
",3.5991,0.8194133805480001,2.0409873494445634
"C=C(Br)Cc1cc(F)ccc1OC
",3.2854,0.779957134789,2.2420441456132205
"Cc1nc2ccc(NC(=O)C(=O)NCc3ccc(N(C)C)cc3)cc2s1
",2.92562,0.6885064548630001,2.1287114704963277
"C=CCC[C@@H]([NH3+])[C@H]1CSCCO1
",0.6951,0.6707936847339999,4.92817461092918
"CCN(c1ccc(N)cc1)c1nc(C)cc(C)n1
",2.83364,0.834970037,2.32288434906884
"Cc1cc(N2CCC(NC(=O)c3ccccc3)CC2)c2ccccc2[nH+]1
",3.36112,0.775418449108,2.7830477080871425
"COc1ccc(-c2ccc(=O)n(CC3CCN(C(=O)C4CCCC4)CC3)n2)cc1OC
",3.3563,0.696281043369,2.3131669706724067
"O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NC1CCCC1
",3.9479,0.803641566914,2.074104870562813
"CC(C)[C@@H]([NH2+]Cc1cc(Cl)ccc1OC(F)F)c1cccnc1
",3.7971,0.8064384194069999,3.6173000554316537
"C#CCOC(=O)/C=C/c1ccc(NC(C)=O)cc1
",1.8346,0.501784239082,2.173894195222685
"O=C(CSc1ccccn1)Nc1cccc(C(F)(F)F)c1
",3.8312,0.845279965742,1.9267187182157404
"CC[C@H](O)C[NH+]1CCC(NC(=O)[C@H](C)c2cccs2)CC1
",0.7859999999999999,0.7392875569840001,4.529426113929277
"Cc1cccc(O[C@@H](C)C(=O)N(c2ccc(C#N)cc2)C2CC2)c1
",3.8296,0.814894189864,2.6554924765167254
"Cc1ccc2[nH]cc(CCC(=O)Nc3ccc(O[C@@H]4CCOC4)cc3)c2c1
",4.215319999999998,0.661042201723,2.639343346291948
"O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCN(Cc2cccnc2)CC1
",0.7367,0.831794284998,2.6248997545080397
"CNS(=O)(=O)c1ccc(CCC(=O)N(C)Cc2ccc(O)cc2)cc1
",1.8915,0.7923377783159999,1.9910385271465432
"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1
",1.483,0.7969665582209999,3.1649980732684604
"C[C@H]([NH2+]Cc1cccc(-c2nc[nH]n2)c1)c1ccccc1N(C)C
",2.3623,0.732850086385,3.951973333103356
"C[C@@H](c1ccncc1)[C@H](Br)c1c(F)cccc1F
",4.5995,0.7215478428800001,3.137006701757601
"CC[NH+](CC(=O)N1CCC(C)CC1)C[C@H](O)c1ccc(C)cc1
",1.19172,0.8374568527930001,3.829056221816443
"CC(C)CCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@@H](C)C3
",4.2914900000000005,0.8208085559299999,3.143344304083623
"CN(C)C(=O)COc1cccc(CNc2cc[nH+]c3cc(F)ccc23)c1
",2.8721,0.734847951828,3.024512025846197
"CC[C@@H](C)NC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O
",0.8982,0.801628554868,3.0290358391997056
"CC(C)(CNC(=O)NCC#Cc1ccc(C(F)(F)F)cc1)c1ccncc1
",3.7289,0.7776191499869999,2.6149616541457146
"COc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(Cl)ccc3n2)c1
",4.5795,0.428388011718,2.2384685985832267
"CC(C)NC(=O)C(=O)N1CCN([C@@H](C)c2nc(C(C)(C)C)no2)CC1
",1.0969,0.8308553908409999,3.057327441424359
"CC[NH+](CC)C(C)(C)[C@@H](O)c1ccc(OC(C)C)cc1
",2.2105,0.805016318829,3.704181420737502
"C[C@@H]1CCC[C@@](C#N)([C@]2(O)CCCCC2(C)C)C1
",4.0377800000000015,0.734387437105,4.221271489337696
"C[C@H]1[C@H](C)CCCN1C(=O)Nc1cccc(C#N)c1
",3.21058,0.82671947567,2.845515238158129
"O=C1CCCCCN1CCC[NH2+]Cc1cscn1
",0.9992,0.793628335846,3.5142879949324084
"C[C@H](C#N)CNC(=O)c1cccc(SCC#N)c1
",2.19176,0.824681357474,2.913705266142044
"O=C(c1ccc(-c2ccco2)[nH]c1=O)N(Cc1ccccn1)C1CC1
",2.8347,0.772018436776,2.4592320054074115
"CN(C)C(=O)N1CCC(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1
",3.9267,0.7996225510420001,2.3754580839143884
"C[C@@H]1CCC[NH2+][C@H]1CN1C(=O)C(C)(C)S1(=O)=O
",-0.7011,0.745703702925,5.238237549913935
"COC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(OC)c(OC)c1
",3.9048,0.548238416127,2.007602566386737
"O=C(Nc1ccc(N2CCOCC2)nc1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
",2.9286,0.794094403657,2.7633093968993787
"Cc1cc(C)c(NC(=O)CN(C)C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)c(C)c1
",4.40446,0.686751758026,3.1806874451117815
"O=C(NCc1ccccc1[N+](=O)[O-])NC[C@H]1CN2CCCC[C@@H]2CO1
",1.6473,0.628091726423,3.1391691273269444
"CC(C)Oc1ccccc1C(C)C
",3.5972,0.669632959274,1.6402507390198142
"Cc1cc(C)c(C)c(OCC(=O)Nc2nnc(C)s2)c1
",2.78928,0.9347474971200002,2.1055440471396896
"C#Cc1cc(F)c(NC(=O)CN2CCOCC2)c(F)c1
",1.2168,0.856654026892,2.3407754107760517
"C[NH+](C)C(C)(C)C(=O)Cc1ccc(OC(F)(F)F)cc1
",1.6199,0.900843027686,3.0962122450955802
"Cc1ccc(NC(=O)Cn2c(=O)nc(N3CCC(C)CC3)c3ccccc32)cc1Cl
",4.23332,0.6527227819829999,2.269232765769864
"COc1ccc(-c2c3sc(=O)[nH]c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1OC
",2.9013,0.513190217336,3.241904921521225
"CCN(C(=O)[C@H]1C[C@H]2CC[C@@H]1O2)c1ccc(C)cc1C
",3.22384,0.83283959529,4.207265377831006
"COCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)C1=O
",3.78658,0.375038467924,2.569039936915201
"CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@@]4(C)CC(=O)[C@H]32)C1
",4.1368,0.7077635171789999,4.420060681172741
"Cc1cccc([C@@H](C)[S@@](=O)CCCc2csc(C)n2)c1
",4.20244,0.7685598569419999,3.428197697530749
"N#Cc1cc(NC(=O)N[C@@H]2CCc3ccccc32)ccc1F
",3.5063800000000005,0.869957490115,2.537674779754468
"CC(C)CNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3
",3.29,0.492835233659,5.657707049046008
"O=S(=O)(/N=C(\[O-])C[C@H]1CCCO1)c1ccc(Br)cc1
",1.4657,0.6163636552480001,3.2738019418749342
"CCC[NH2+][C@@H](C)CC[C@@H]1CCCN(S(C)(=O)=O)C1
",0.8001,0.760388883365,4.179114243358858
"CC[C@@H](C)NC(=O)[C@H](C)[NH2+]CC1C(C)(C)C1(C)C
",1.5352,0.7497248137729999,4.333647932526832
"Brc1cnc2n1CCCC2
",1.9819,0.630350322983,2.8523330271529663
"CC(C)(C)C(=O)Nc1cccc(C(=O)NCCc2ccc3c(c2)OCCO3)c1
",3.4149,0.813959454878,2.088126532004436
"O=C(NCCCn1cc[nH+]c1)NCc1ccc[nH+]c1N1CCOCC1
",-0.1576,0.7051844919429999,4.09859406361947
"Cc1ccc(C[NH+](C)[C@@H](C)c2nnc(-c3cccs3)o2)cc1
",2.88242,0.7810964126469999,3.856651687897497
"Cc1nc(CNc2ccc(Cl)cc2OCC(F)(F)F)cs1
",4.6581199999999985,0.823830648083,2.3368932225541865
"CC(C)OCCS(=O)(=O)N1CCC[C@@H]1[C@@H]1CCC[C@@H]1O
",1.3666,0.8132593615129999,3.6033101889784063
"O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)C(=O)NC[C@H]1CCCO1
",-0.398,0.6396834382100001,2.9571081532498478
"CC(C)[C@]1(O)CC[C@@]2(C)C[C@@H]3O[C@@]3(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]21
",3.6723,0.6064361306989999,4.360074183562543
"CCNC(=O)c1cccc(NC(=O)c2cc(OC)c3c(c2)OCCO3)c1
",2.4684,0.858941851077,2.05455714019131
"CCn1c(Cn2cccn2)nnc1C1CCN(c2cc(N)ncn2)CC1
",1.2990000000000002,0.745414252801,2.789245683795645
"C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CCC(C(=O)N2CCCC2)CC1
",-0.9708,0.667817771043,3.8238614065368655
"C[C@H](CN(C)C(=O)CNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
",3.1598,0.7078210433230001,2.628706988657449
"O=C(CCl)N1C(=O)CSc2ccccc21
",1.8907,0.7093993471150001,2.5042067451775445
"O=C(Nc1nc(C2CC2)cs1)[C@H]1C[C@@H]2C=C[C@H]1C2
",3.1712,0.836048446725,4.294608098034189
"CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2Cc2ccco2)ccc1O
",3.6181,0.534999932962,3.1598709671614484
"C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)cc1
",3.6403,0.597004809587,3.3161028297271633
"COc1ccc(Sc2cc3c(cc2Cl)C(=O)C(=O)N3)cc1
",3.6346,0.8547827615800001,2.3562099828832768
"CC[NH+]1CCN(C(=O)[C@H](C)N2CC[NH+](CCCO)CC2)CC1
",-3.2952,0.494702644362,5.2822758077587215
"C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1cnc([C@@H]2CCCO2)s1
",2.3033,0.8397509681540001,3.721923008640859
"COc1ccc2ccccc2c1[C@@H]1Nc2ccc(S(N)(=O)=O)cc2[C@H]2C=CC[C@@H]21
",4.3223,0.6084290075050001,3.4243665221180533
"C=CCCCCCN(C)C(=O)c1cnc2c(C)cccn2c1=O
",2.82132,0.579338823415,2.476305157589218
"C[NH+](C)[C@H](CNC(=O)Nc1c(F)cccc1F)c1ccc(F)cc1
",2.1112,0.771286914682,3.3622729378464395
"COc1ccc(Br)cc1[C@@H]1CC(=O)N2CN(c3ccc(Cl)cc3)CSC2=C1C#N
",5.33058,0.5621446299539999,3.127079437093492
"CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NC3CCCC3)c2c1=O
",3.7239,0.64725423569,2.3870209654772694
"COc1ccc(C2=C[C@H](C(=O)N/N=C/c3ccc(Br)cc3)N=N2)cc1
",3.7833,0.595469823679,3.1767716147883087
"Cc1ccc(C(=O)CCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C
",3.91494,0.7601514674490001,2.5265970489517127
"CCSc1nc(-c2ccc3c(c2)OCO3)c(C#N)c(=O)n1CC
",2.64258,0.631588066599,2.499722731553716
"COc1cc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(OC)c1OC
",4.6261,0.6078976040290001,2.645000944035297
"O=C1CC[C@@H](C(=O)NCc2cccc(Oc3ccccc3)c2)N1
",2.3737,0.8913344552200001,2.386831822079186
"CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1[NH2+][C@@H]1CCCc2[nH]c(=O)ccc21
",2.1554,0.876545224913,4.949335980900629
"O=C(c1ccc(-n2cccc2)cc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
",4.5747,0.599401947073,2.399343084616545
"Cc1cccc(C(=O)Nc2ccc(-c3nnc(S[C@H](C(=O)[O-])C(C)C)n3C)cc2)c1
",2.90942,0.581757384257,2.9434436467530087
"C#CCOC(=O)c1ccc(COc2ccccc2)cc1
",3.0556,0.608929062386,1.7896274664789722
"C[C@H]1O[C@@]2(C)OC3=NC(=[N-])[C@](C#N)([C@@H]2c2ccccc2)[C@@]31C#N
",2.33526,0.795156225017,5.955388433354906
"O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1nnc2ccccn12
",1.2148,0.570847540414,2.387705400394836
"O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)[NH+]2C1)c1ccco1
",-0.3374,0.560705661056,4.382199699825335
"O=C(c1nnn[n-]1)N(Cc1ccccc1Br)C1CC1
",1.3961,0.859848918837,3.3973797127552867
"Cc1cccc(-c2cnc(NCCCN3CCOCC3)nc2-c2ccco2)n1
",3.24122,0.621553930503,2.5405050423457034
"C[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(N)cc2)C1=O
",1.646,0.608154994193,3.1887517067515683
"O=C([O-])c1cn(-c2ccccc2)c2c1N=C(O)C[C@@H]2c1cccs1
",3.0259,0.7890965244529999,3.680450256180281
"CCN(C[C@H]1CCOC1)C(=O)NCc1cc(C#N)ccc1F
",2.26538,0.909142467472,2.8982048400167866
"Cn1c(C(=O)NCC[NH+]2CCCCCC2)c(N2CCCC2=O)c2cc(F)ccc21
",1.6329,0.807095998876,3.546046200483227
"CC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",2.8427,0.649669423587,1.818541881941739
"CSc1ccc([C@@H](C)[NH2+]CC2CCC(C(N)=O)CC2)cc1
",2.3246,0.793528604901,3.601736521860003
"CCOCCN(C)C(=O)/C(=C/c1ccccc1)n1nnnc1C
",1.47452,0.576986405273,2.6884095954590403
"CCc1cn(C[C@H](NC(=O)c2ccco2)C(=O)[O-])c(=O)[nH]c1=O
",-1.7595,0.6864116881550001,3.299943942794292
"O=C(c1cnc(-c2ccoc2)s1)N1CCC(OCc2ccccc2F)CC1
",4.3636,0.626084132006,2.568048454535198
"COc1ccc(O[C@@H](C)CNC(=O)c2cnc(-c3ccco3)s2)cc1
",3.609,0.680634959265,2.7605966147883088
"COc1ccccc1/C=C/C(=O)Nc1ccccc1SCC(N)=O
",2.9245,0.593428016394,2.063294342451556
"CCCCn1c([C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21
",4.3611,0.58864550081,2.575960188231594
"O=C(Nc1ccc(-n2cncn2)cc1)c1cccc(Nc2ncccn2)c1
",3.0532,0.563075427166,2.1167965387610987
"CC[C@H](C[NH2+][C@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(Cl)cc1
",1.6067,0.8317842503280001,5.4681531598532915
"COc1cc(C[NH+]2CCc3c([nH]c4ccccc34)C2)cc(Cl)c1OCC(N)=O
",1.8352,0.594112637234,3.765213692505098
"CC(C)C(=O)Nc1ccc(OC(=O)c2cnc3ccccn3c2=O)cc1
",2.5082,0.575379153621,2.15030767702952
"NC(=S)[C@@H]1CN(c2ncc(Cl)cc2F)CCO1
",1.3654,0.8352795878650001,3.3014662157713723
"Cc1ccnc(-c2ccc(NC(=O)N3CC[C@@H](C)[C@H](O)C3)cc2)n1
",2.68662,0.885468014849,2.959446848986474
"O=C1CCCC[C@H]1[C@@H]1CCCCN1C(=O)[C@@H]1CCCO1
",2.3058,0.780210526418,3.3301930247633114
"Cc1cccc(CC(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)c1
",3.36392,0.787795215602,3.3230858985247766
"Cc1ccc(NC(=O)N(C)C)c(C(=O)N(C)CC(=O)Nc2ccccc2)c1
",2.79922,0.8460563062600001,2.0137675418796017
"Cc1n[nH]c2ncc(NC(=O)N[C@H](C)CC(C)C)cc12
",2.82242,0.7966024983069999,3.0022927124646426
"Cc1ccccc1NC(=O)CN1C(=O)/C(=C2/SC([NH-])=NC2=O)c2ccccc21
",3.37302,0.7947581065629999,2.7766466877980096
"Cc1ccccc1N1O[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]1c1ccccc1
",4.185219999999998,0.592664823277,3.1520563820903256
"O=C(NCCc1cc2ccccc2[nH]1)[C@@H]1COc2ccc(F)cc2C1
",3.217,0.75562097853,2.729287710678721
"CC(C)[C@H](C#N)N1CCN(C(=O)[C@@H]2CSCN2C(=O)C(C)(C)C)CC1
",1.62638,0.7658310597840001,3.6038932949503657
"C[C@@H](O[C@@H]1CCCC(=O)C1)C(F)(F)F
",2.4655,0.698940089753,3.563572801166764
"CC[C@]1(CCc2cccs2)CCC[NH2+]1
",2.1867,0.786721002716,4.455690223215624
"COc1cccc2cc(-c3ccc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c(=O)oc12
",2.1507,0.583147920784,2.8157989073888885
"CC[NH+](CC(=O)Nc1cc(F)ccc1N)CC(C)C
",0.9072,0.681729866093,3.8371990732674046
"CC[C@@](C)(C[NH3+])N(C)C[C@@H]1CN(C)CCO1
",-0.3406,0.727781001882,4.327819765425288
"CC[NH+](C)CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",1.8037,0.688231844562,3.1993750219214805
"NC(=O)C[NH+](Cc1cc(-c2cccs2)on1)C1CCCC1
",1.2159,0.85263315765,4.163558545071578
"COc1ccc(S(=O)(=O)N[C@@H](C)c2cccc(-n3cncn3)c2)cc1
",2.3154,0.731769418829,2.547129388352772
"COC(=O)[C@@H](C)CNC(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1
",2.55884,0.8117363419470001,2.7080524971412494
"Cc1cc([C@H](O)Cc2ccc(Cl)cc2)sc1Br
",4.74852,0.822328821532,2.8278099146257087
"C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc2nc(C3CC3)oc2c1
",3.98288,0.7276081010250001,2.7177957620462205
"O=C(NC[C@H]1CCC[NH+](Cc2cccc3c2OCO3)C1)c1ccccc1
",1.6402,0.866560482728,3.84904013785672
"O=C(Nc1cc(Br)cc(C(F)(F)F)c1)N1CC[C@@H](O)C1
",3.0664,0.805871071702,2.7022880970800287
"Cc1n[nH]c(C(=O)N(C)[C@@H]2CCCC[C@H]2C)n1
",1.7638200000000002,0.8570550698899999,3.64237293452932
"CCc1ccccc1CNC(=O)NCCc1csc(N2CCCC2)n1
",3.3476,0.78315394022,2.2372126692641032
"Clc1ccccc1-c1nc(CSc2nnc(N3CCOCC3)s2)no1
",3.3704,0.5966774463660001,2.4731959347213426
"C[C@@H]1CC([NH+](C)C2c3ccccc3-c3ccccc32)C[C@@H](C)O1
",3.2271,0.8851212927240001,4.118232628099263
"C[NH+](C)Cc1cccc(CNC(=O)c2n[nH]c(C3CC3)c2Cl)c1
",1.515,0.757366444788,3.3098760710507564
"Cc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)c(C)c1
",3.07404,0.5357346872100001,2.0956359470295265
"C[C@H](CNC(=O)[C@@H](C)Sc1nnc2n1CCCCC2)c1ccccc1
",3.405,0.788039287631,2.98500951194233
"O=C(NNC(=O)c1ncccc1C(F)(F)F)c1ccc(Cl)cc1
",2.8286,0.818048439932,2.084891421325482
"CCc1noc(CCCC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)n1
",2.8956,0.868580360597,4.544282644563487
"Cc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1
",4.34664,0.392325778585,2.4554886781739427
"CC[NH+]1CCC[C@@H]1CN(C)[C@@H](C[NH3+])c1ccc(C)o1
",-0.12997999999999998,0.77790756301,5.4746243161324655
"CCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)[nH+]c3cccnc32)cc1
",2.9085,0.438017051167,2.9441453723211968
"CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2C)cc1
",3.2816,0.923101607224,2.504168999043836
"C[C@H](CC(=O)N1CCN(CC(=O)NC(=O)NC2CC2)CC1)c1ccccc1
",1.3126,0.797829264509,2.5263037291136548
"N#C[C@@H]1COCCN1C(=O)CC/C=C/c1ccccc1
",2.23098,0.844843463457,3.019782792040239
"CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(-n3cccn3)cc2)NC(=S)N1
",2.8643,0.6184210766,2.967492307485232
"COc1ccc(CNc2ccsc2)c2ccccc12
",4.522,0.718552006233,2.0327953720959466
"CC(C)[NH+](C)Cc1cccc(CNC(=O)c2cnoc2-c2ccco2)c1
",2.2877,0.68402138384,3.7040198784703366
"CC(C)C[NH2+]Cc1ccc(COC(C)(C)C)nc1
",2.1161,0.8440735541169999,3.5275978435743323
"CC(C)(C)c1n[nH]c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)n1
",4.2244,0.491092150012,2.335211395375552
"O=S(=O)(c1ccccc1)C(Br)(Br)Br
",3.2563,0.676164884859,2.2845687092848443
"Cc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3C)sc2c1
",5.15514,0.477376735458,2.1272247784060685
"O=C(NCCC1=CCCCC1)C1(n2cnnn2)CCCCC1
",2.3392,0.8483808492239999,2.985603830559537
"CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccccc1OCC(N)=O
",0.8288,0.814595104644,2.368029162598047
"Cc1c(C[S@@](C)=O)cccc1NC(=O)c1c[nH]c2cccc(F)c12
",3.74622,0.735201046217,2.950471351373212
"COc1ccc(COn2nnc3ccc(Cl)cc32)cc1F
",2.8612,0.737905539883,2.2846682358167847
"CC(=O)Nc1cccc2c1CCN(CC(=O)N1CCCC[C@H]1C)C2
",2.4041,0.926595076082,2.6882392685745344
"COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)[C@H](c3ccco3)C2)cc1
",2.0766,0.590002414493,3.7327904570486696
"CS[C@H]1CCC[C@@H]1NC(=O)N[C@@H]1CCC[C@@H]1CO
",1.7307,0.7358200870370001,3.872545839235452
"Cc1csc(NC(=O)NCCC[NH+](C)C)n1
",0.10762,0.6599980490139999,3.3979446291944857
"Cc1ccc([C@@H](Cl)Cc2nc3ccccc3o2)cc1F
",4.79792,0.61903179814,2.6985387043674773
"O=[N+]([O-])c1cccc(-c2ccc(C[NH+]3CCC[C@@H]3CCCO)s2)c1
",2.6431,0.595513062566,4.2627170831001875
"CCCS(=O)(=O)N1CCC(NC(=O)CCCO)CC1
",0.0793,0.714437803381,2.230027937607357
"COc1ccc2c(c1)OC[C@H]([NH2+][C@H](Cc1ccccn1)C1CC1)C2
",1.9784,0.888067607926,3.9330213544809784
"Clc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C[C@H]2CCCO2)cc1
",4.7175,0.399756181621,2.9018858815282425
"CCc1ccc(CCNC(=O)Nc2cccc(-c3nnco3)c2)cc1
",3.6632,0.700400451426,2.108067885280964
"CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N=C2S1
",2.88687,0.72600039479,2.6121352092087804
"Cc1cc(C)cc([C@H](C)NS(=O)(=O)CC2CCC2)c1
",3.08394,0.89020959905,2.7285511094665007
"C[C@H]1CCN(CC(=O)Nc2ccccc2SCC#N)c2ccccc21
",4.254580000000002,0.7850126528010001,2.8228966147883088
"O=C(NC1CCCC1)[C@H]1CCC[NH2+]C1
",0.0186,0.662101087259,3.884340504641516
"Cc1c(C(=O)[O-])oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2
",2.94022,0.659172833908,2.819073138283809
"CC1(C)CN(C(=O)Cn2ccc(=O)[nH]c2=O)C1(C)C
",0.1836,0.849707167816,3.0877883281399012
"Cc1cc(C[NH+]2CCN(C[C@@H](O)COc3ccc(F)cc3)CC2)no1
",0.26252,0.76819164095,3.8119293070960016
"CC(C)[NH2+][C@]1(CO)CCC[C@H]1CCSc1ccncn1
",1.4618,0.596467000705,4.562177613667245
"CCOc1ccc(C[NH+](C)C2CC[NH+](C)CC2)cc1
",-0.2229,0.7773363862999999,4.711852014443876
"C[C@H](OC(=O)[C@@H]1C[C@H]1C)[C@@H](C)c1ccc2ccccc2n1
",3.926,0.771385129408,3.5183607086640043
"O=[N+]([O-])/N=c1/nc(N2CCC[NH2+]CC2)cc(-c2ccccc2)[nH]1
",-0.0574,0.629785493549,3.7595289807809515
"C[C@H](O)[C@@H](C)SCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
",2.6892,0.618482478311,3.1252746879931186
"COc1ccc(Br)cc1[C@H]1OCC[C@H]1CCl
",3.7741,0.767920374488,3.2855748280370958
"Cc1ccnc(NNC(=O)CCc2nc(-c3ccoc3)no2)c1
",2.10892,0.673785292199,2.6220777752700446
"C#CCOc1ccc(Br)cc1CN1C[C@@H](C(N)=O)O[C@H](C)C1
",1.5357,0.809781475531,3.4391056241252045
"COc1ccc([C@H](NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1
",1.0043,0.7674402182369999,3.1190228314311166
"CCc1ccc(C(C)(C)NC(=O)N[C@@H](C)Cc2c(C)nn(C)c2C)cc1
",3.76484,0.803324484791,2.8935138790643378
"COc1cc(CNc2nnnn2C)cc(Cl)c1OCc1ccccc1
",3.0632,0.6902821458089999,2.2008320054074115
"CC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12
",2.1758,0.447336078253,4.099590286786657
"C[C@@H](C[NH2+][C@H](C)c1cnn(C)c1)Sc1ccc(Br)cc1
",2.9878,0.800606592132,4.060687532695585
"COCC(=O)N1CCC(Oc2ccc(C)cc2)CC1
",2.01122,0.8380160011650001,1.8783771486527223
"Cc1csc([C@@H](C)NC(=O)c2cccc(OCC(F)F)n2)n1
",2.98142,0.876936090418,3.0676004508047283
"O=C(NCCc1ccccc1)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F
",4.0476,0.8234094148100001,2.762803309342111
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN1CC[C@H]([N+]2=CCCC2)C1
",3.48372,0.730501487236,3.592644560383019
"COc1cc2[nH]c(O)c(C(=O)NCC[NH+]3CCCC3)c(=O)c2cc1OC
",-0.3406,0.582953062649,3.618212418863029
"O=C(CN(Cc1ccccc1Cl)C(=O)[C@H]1CSC(=O)C1)NC1CCCCC1
",3.3972,0.767395700626,2.9782556061839536
"CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2c[nH]nc2-c2ccc(OC)c(F)c2)C1
",1.8877,0.76498306872,4.360101239123578
"N/C(=N\OCCCCC(F)(F)F)C(F)(F)F
",2.5701,0.267974732602,2.9929353421400773
"COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccncc1
",3.8613,0.7663631084579999,2.627600039445843
"COc1ccc(NC(=O)CN2CCc3nc(NC(C)=O)sc3C2)cc1
",2.1069,0.8565723943189999,2.1293766966316787
"CC(C)Cc1ncc2c(n1)CN(C(=O)c1cccc(-n3cnnc3)c1)C2
",2.4118,0.7236329911049999,2.7377691817713536
"Nc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)[O-]
",-0.6575,0.459012203992,3.1402619649577623
"C[C@@H]1CC[C@@H](C)[NH+](CC(=O)NCCc2ccc(F)cc2)C1
",1.1877,0.850255576041,4.0994886149436365
"C[C@H]1OCC[C@@H]1C(=O)NNC(=O)c1cccc(C#N)c1
",0.74428,0.790745746508,3.1680803898384418
"Cc1ccnc(NNC(=O)Cc2ccc(NC(=O)CC(C)(C)C)cc2)c1
",3.45052,0.679248949304,2.243356412540584
"COc1c(CN2CCN(CC(=O)NC3CCCCC3)CC2)c(C)nn1C
",1.30362,0.834878550249,2.3417114021455743
"COCCN(CC(=O)[O-])C(=O)N(C)Cc1ccoc1
",-0.4703,0.693541096981,3.1066146239978902
"C[C@H]1CCC[C@H]([NH+](C)CC(=O)NC(=O)NCC(F)(F)F)C1
",0.4679,0.7212579570450001,4.497094542490666
"COc1ccc(C[NH2+][C@H]2CCC[C@@H](C(F)(F)F)C2)cc1F
",3.0188,0.8411161629189999,4.017036445269474
"COC[C@H](NC(=O)[C@@H]1COCCO1)c1ccc(F)c(F)c1
",1.1839,0.8982147612520001,3.183021420317804
"Cn1nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1-c1ccncc1
",1.8688,0.52344936545,2.420522007904124
"C[NH2+][C@H]1CCC[C@@H]([NH+](C)[C@H]2CCC[C@H](C)C2)C1
",0.5842,0.73394563593,5.953934659294832
"COc1ccc(S(=O)(=O)Nc2cccn(C)c2=O)cc1
",1.1947,0.929979341993,1.8815711800068229
"CC(C)NC(=O)N1C[C@H](CCN2CCCC2=O)c2ccccc21
",2.7207,0.924132804245,2.907326867561832
"CCN(CCNC(=O)N[C@@H]1CCCC[C@@H]1O)c1cccc(C)c1
",2.42402,0.754333575834,2.947901036905201
"COc1ccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)c(OC)c1
",2.7859,0.713013310335,2.5071914311928936
"COc1ccc(N[C@@H]2CCCN(C(=O)CCC(=O)c3ccc(F)cc3)C2)cc1
",3.9003,0.711624543593,2.42799715404356
"OC[C@H]1CCO[C@H]1c1cccc(Br)c1
",2.519,0.8803620954539999,3.1242827076116715
"CC[C@@H](C)n1c([O-])c(C(=O)COc2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
",3.6415,0.6626132939639999,3.36749826352661
"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)[C@H]([NH3+])CCS(C)(=O)=O
",-2.9815,0.603268136855,4.8029360900728095
"Cc1ccc(-n2ncc3c2C[C@@H](c2ccco2)CC3=O)cc1
",3.68642,0.7036650402949999,2.8406213800291926
"CC[NH2+][C@@H](CN1C[C@H](CC)CC1=O)c1cc(C)ccc1C
",2.18634,0.8587367907060001,4.0306940049511715
"Cc1ccc(Cn2cc(Br)c(NC(=O)CCc3ccccc3)n2)cc1
",4.57362,0.632059660327,1.948760851561257
"O=C(Cn1cnnn1)NC1(c2cccc(C(F)(F)F)c2)CCCCC1
",2.6677,0.913652305581,2.6523771300011294
"CC[C@@H](C)N1CCN(C(=O)C[C@H]2CSCC[NH2+]2)CC1
",-0.002,0.813402610723,4.2835681167261015
"COc1ccc(CNC(=O)Nc2nnc(-c3ccsc3)o2)cc1
",3.1284,0.740090274351,2.198571460689104
"Cc1ccc([C@@H]([NH2+][C@H]2CCN(C(=O)C(C)C)C2)C2CC2)cc1
",2.26642,0.891616955159,3.9205817905817004
"Cc1nn(C)c(Cn2ccc([C@@H](O)C3CC3)c2)c1Cl
",2.67512,0.93124169139,3.386476274798905
"CCNS(=O)(=O)[C@H]1CC[NH+]([C@@H](C)C(=O)N(C)C)C1
",-1.9404,0.652761748087,5.006293580923922
"C[C@H](CC(=O)N(C[C@@H]1CCCO1)C1CC[NH+](C)CC1)n1nnc2ccccc21
",1.0671,0.817457880996,4.239317316154846
"O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc(F)cc3F)[C@H]2C1
",4.5466,0.641241774842,3.4150511754579345
"NS(=O)(=O)c1cc(N2CCCCCCC2)cc([N+](=O)[O-])c1
",2.0127,0.681659727597,2.1599131164533905
"O=C(c1ccc(Nc2cc[nH+]cc2)cc1)N1CCC[C@@H]1c1ccc[nH]1
",3.5497,0.7485747052789999,3.612833932875628
"CC/[NH+]=C(\N)N1CCC[C@@H](C(=O)OCC)C1
",-1.3233,0.377084332256,3.6506029448690898
"CCCn1nc(C(=O)Nc2ccccc2N2C[C@H](C)O[C@@H](C)C2)ccc1=O
",2.5192,0.873902663963,3.0010525574417635
"COc1ccc(SCCCC(=O)Nc2nc3c(F)cccc3s2)cc1
",4.955,0.448094589385,2.1183204669458706
"C#Cc1cccc(N(C(=O)CSCc2ccccn2)C(C)C)c1
",3.7377,0.73724414822,2.5392779978259044
"CC[C@@H](NC(=O)NCc1ncn(C)n1)[C@@H]1CCCO1
",0.5719,0.8327063687399999,3.678698885956869
"COC(=O)CCCC[NH+]1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
",2.8332,0.583804820347,3.811741919870268
"C[C@H]1C[NH+]2CCCC[C@@H]2CN1Cc1ccc(N)c(F)c1
",1.0494,0.803809018635,4.615125985813152
"O=C(c1cc(F)ccc1-n1cnnn1)N1CC[C@]2(O)CCCC[C@@H]2C1
",1.5686,0.90116514505,3.3383422042500204
"CCC(=O)N1CCC[NH+](CC(=O)NCc2sccc2C)CC1
",0.19992,0.833280690823,4.0588921849299355
"O=C(Cn1cnc2sccc2c1=O)N1CCc2ccccc2C1
",2.0429,0.727808649745,2.251887419357302
"O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[NH2+]CC1
",1.3166,0.8900505601440001,3.290526211525286
"O=C(COc1ccccc1F)NC[C@@H]1COc2ccccc2C1
",2.572,0.92023845493,2.4822958863731017
"CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc4c(c3)OCO4)sc2c1
",2.215,0.644044231977,3.0176252551634866
"CCCn1nccc1[C@@]1(CC(C)C)CCC[NH2+]1
",1.8917,0.837326335597,4.496603306606069
"CC[C@H](Br)[C@@H](C)c1ncc([N+](=O)[O-])cc1Br
",4.0293,0.450350570861,3.655296586278853
"CCOc1cccc(C(=N)NC(=O)c2cncn2-c2ccccc2)c1
",3.02637,0.54975371582,2.5016877746381803
"COc1cc(NC(=O)C[NH+](C)C2CC2)c(OC)cc1Cl
",0.9728,0.8348465662569999,3.593400917592848
"C[C@@H]1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC[C@@H]1[NH3+]
",2.0718,0.835303201259,5.011473825278498
"Cc1cc(C)n(CC(=O)Nc2ccc(F)cc2)c(=O)c1S(=O)(=O)c1ccc(Br)cc1
",3.83824,0.56732047863,2.2220580852710228
"CCCc1c(C(=O)OCC)cnn1-c1ccc([N+](=O)[O-])cc1
",2.9097,0.461000118022,2.1520262575650677
"COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C[C@@H]1CCCO1)C3
",2.45624,0.588666330258,3.2876971783863063
"CC[NH+]1CCN(c2ccccc2C[NH2+]C[C@H]2CCS(=O)(=O)C2)CC1
",-1.0905,0.7190878022409999,4.7350837009963325
"c1ccc2c(c1)OC[C@@H]2CNCc1cc2c(s1)CCC2
",3.5026,0.9071014962,3.025780404772335
"Cc1ccc2c(c1)C(=O)N[C@@]1(CCC(=O)N(CC(=O)NC3CCCCCC3)CC1)O2
",2.66502,0.743210223958,3.593264074398018
"COc1ccc2nc(C(=O)N[C@@H](C)c3nc(C)cs3)ccc2c1
",3.4993199999999995,0.7784926912360001,2.6377124296920087
"COc1ccc2ccc(O)c(C[NH+](C)Cc3ccc(N4CCOCC4)cc3)c2c1
",2.6055,0.6740091239939999,3.3799322781548704
"[NH3+]CCSCC12CC3CC(CC(C3)C1)C2
",2.1779,0.7334258428429999,4.741007320611831
"CSc1ccccc1[C@@H]([NH3+])c1ccc2c(c1)OCCO2
",2.511,0.8816195569840001,3.2394806700243235
"CC(C)[C@H]1C(=O)NCCN1C(=O)NC[C@H]1CN2CCCC[C@@H]2CO1
",0.4057,0.798346490378,3.730521525014256
"Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCc1nc2ccccc2[nH]1
",3.64042,0.564205977653,2.190670720232891
"Cc1ccoc1[C@H](C)[NH2+]C[C@@H](C)Cn1cc[nH+]c1C
",1.47274,0.8511206683429999,5.467543104631279
"CCc1ccc(-c2ccc(C(=O)NCc3n[nH]c(=S)n3C3CC3)o2)cc1
",4.02799,0.621136699554,2.416604125638296
"COc1ccc(OC)c(C[NH2+][C@H](C)c2oc3ccccc3c2C)c1
",3.58302,0.734412402326,3.33260872558811
"CC1CC[NH+](CCCNS(=O)(=O)c2cc(Cl)ccc2Cl)CC1
",1.9766,0.7608717317970001,3.50450948581223
"O=C(N[C@@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
",4.183,0.560605509963,2.797582431181299
"Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc3ccccc3n2C)c(C)c1
",3.34556,0.615154406207,2.1455957103431373
"COc1cc(C)ccc1NC(=O)C(=O)NCC(C)(C)CC(C)C
",3.13062,0.7808585467649999,2.275112030224779
"CC1(C)CCCC[C@H]1NC(=O)[C@H]1CCC[C@H](C[NH3+])C1
",2.1197,0.811403283365,4.074326202924919
"CC(C)OCCOCC1(CS)CC1
",2.138,0.507582997617,3.0298823873714635
"CCSc1nnc(SCC(=O)Nc2ccccc2)s1
",3.3809,0.8127796734110001,1.9759706218461943
"Cc1ccc([C@H](C)[NH2+]CCN(C)C(C)C)cc1F
",2.09872,0.826127515253,3.7421781122958886
"Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1ccc(CC[NH+](C)C)cc1)C2=O
",0.91672,0.7582772379680001,2.7195979618380215
"CCc1ncc(C[NH+](C)Cc2ccc(C(=O)N(C)C)[nH]2)s1
",0.9503,0.8469734167440001,4.320386744401927
"O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCOCC1
",0.5997,0.9000256750130001,1.8878157195195229
"Cc1cc(C)n(-c2ccccc2NC(=O)[C@@H]2CCO[C@H]2C)n1
",2.85264,0.940926910399,3.1315495609921458
"COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@@H]1C(=O)Nc1ccc(C(C)=O)cc1
",3.9812,0.540817606555,2.7589512089108967
"CC(C)[C@H](NC(=O)[C@H](C)OCC1CC1)C(=O)N1CCOCC1
",0.8011,0.767226723742,2.9783789406447507
"Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC[C@H](C)[NH+]2CCC(C)CC2)cc1
",0.48132,0.654929920533,3.9900164488696506
"CC1(C)CCC([NH2+]Cc2cc(C#N)cs2)CC1
",2.65198,0.8755584005570001,3.975744466455941
"Cc1ccc(-n2ccnc2)c(C(=O)N[C@H](C)C(N)=O)c1
",0.78432,0.875761821549,2.6525640411359706
"Cc1ncsc1CNC(=O)N[C@@H](C)[C@H](O)c1ccc(Cl)cc1
",3.02622,0.774927752632,3.091810037744372
"CCc1cc(N2CCC([NH2+]C[C@H]3CCOC3)CC2)nc(N2CCOCC2)n1
",0.4443,0.7937025150370001,3.8634109558343033
"COC(=O)c1ccc(C)c(OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1
",2.11872,0.671336945849,2.8465011481264
"N#C[C@]1(NC(=O)CCc2ccccc2OC(F)(F)F)CCSC1
",3.03328,0.881928014779,3.1827926035085765
"Cc1ccc([C@@H]2CN(C(=O)c3ccc(-c4cc[nH]n4)cc3)C[C@H]2[NH+](C)C)cc1
",2.13782,0.7367793765430001,3.9057937050437332
"Cc1[nH]c2[nH]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1CCO
",1.46002,0.529421335661,2.880331446523954
"CC[C@H](C(=O)Nc1cccc(C)c1C)n1c(=O)cc(C)c2cccc(OC)c21
",4.52516,0.678660621041,2.745823702495109
"CC(C)[C@H](C)SCC(=O)Nc1cccc(F)c1
",3.5419,0.850990806505,2.5829405557699485
"[NH3+]CCCCSc1cc2ccccc2[nH]1
",2.2821,0.591302639389,3.224312839083637
"O=C1CCC[N+]2=C(C(=O)NCC3CC3)CSC2=N1
",0.3893,0.768111121771,3.662655244996439
"Cc1ccc([C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
",2.63936,0.937360186472,2.5101650201569488
"COCC/N=C1\C(=O)Nc2ccccc21
",1.0742,0.7587348469740001,2.538816839734149
"CC(C)C[C@H]([NH2+][C@@H]1CSCC(C)(C)C1)c1ccccc1
",3.8689,0.84335764633,4.33500456566262
"Cc1nccn1-c1ccc(C[NH2+]Cc2cccc(O)c2)cc1F
",2.2890200000000003,0.760680367907,3.157236975771037
"O=C(Cn1c(Cc2ccc(Cl)cc2)nc2ccccc21)N1CCCCC1
",4.293,0.661034842903,1.9710272627430123
"CC(=O)Nc1ccc(OC[C@@H](O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1
",3.1016,0.628981414006,2.714905881854211
"O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1
",3.3209,0.7215899373000001,2.3859773464812832
"C#Cc1cccc(NC(=O)CNC(=O)Nc2ccc(OC(F)F)c(F)c2)c1
",3.1686,0.667270386823,2.2752416541457148
"O[C@@H](c1ccccc1)c1ccccc1CN1CCCNC1=S
",2.8485,0.845018868734,2.806782678106116
"COC(=O)c1ccc(CN2CCOC[C@@H]2C2CC2)cc1F
",2.2231,0.800118344924,2.76007811247278
"CCCC(=O)N1CCC[C@H]1C(=O)/N=c1/sccn1C
",1.305,0.847911254172,3.1301807517443105
"COCCCC(=O)N(CC(N)=O)C1CC[NH2+]CC1
",-1.5473,0.574290197318,3.5871600413765306
"O=C1N(CN2CCOCC2)c2ccccc2[C@@]1(O)c1c[nH]c2ccccc12
",2.0401,0.750788620138,2.953344320001781
"O=C(Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",4.4712,0.47274359175,2.219717299309016
"CCCCc1nnc(NC(=O)CNC(=O)NC)s1
",0.7482,0.72300565542,2.2551268106072992
"C[C@H](Cn1cccn1)[NH2+]C[C@H]1CC=CCC1
",1.1913,0.752381333818,4.479431587447898
"COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1F
",1.5373,0.787873983397,2.5131691094798096
"CCCNC/C(Cl)=C/Cl
",2.305,0.6357771726179999,3.1637741610717107
"CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C(/c2ccc(Cl)cc2)C(F)(F)F)c1
",4.1747,0.6926886746950001,2.3370106215857405
"CN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O
",4.5254,0.49270309563,3.157711953939629
"CC(C)(C)c1cc(NC(=O)[C@@H]2OCCc3ccccc32)c(C#N)s1
",4.16978,0.857536834875,3.3743413858163818
"C[NH+]1CCC(C(=O)N2C[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C2)CC1
",-1.3681,0.7605312363719999,4.427328981445563
"CNc1snnc1CN(C)C[C@H]1CCC[NH+]1C
",-0.3113,0.785216169641,5.000069088375472
"Cn1cc([C@@H]2CC(O)=Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cn1
",3.2891,0.7345304352399998,3.870327923923589
"C[C@H](O)CNC(=O)Nc1cnc2ccccc2c1
",1.7371,0.7765403078730001,2.393110352114892
"COc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H](C)C2)CC(=O)N(C)C1=O
",1.9703,0.776231585386,3.1570089190755013
"CCc1ccc(-c2cc(N)n([C@H]3CCS(=O)(=O)C3)[nH+]2)o1
",1.0664,0.928819410422,4.2395894707064015
"CN(CCOc1ccccc1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
",3.7296,0.720745836828,2.4020200386589448
"O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2ccc(Br)cc2F)CC1
",3.0724,0.734773418534,2.649701222106492
"CC(=O)N1CCN(c2ccccc2C[NH+]2CC[C@@H](OCC(C)C)C2)CC1
",1.1849,0.8381815769850001,4.002536465853049
"C[NH2+][C@@H](c1cc(C)ccc1F)[C@H]1CN2CCC[C@@H]2CO1
",1.2316200000000002,0.912327417481,4.254256350185618
"O=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccncc1Cl
",3.4741,0.790853145688,2.302525158893708
"C[C@@](O)(CNC(=O)c1cc(-c2ccccc2)on1)c1ccco1
",2.5721,0.7539229370810001,2.958391095641444
"C[C@H]([NH2+][C@@H]1CC(=O)N(CC(F)(F)F)C1)C1CCOCC1
",0.5281,0.838389383608,4.425433616611669
"Cc1ccc(CC(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cc1
",1.39102,0.8643537767399999,3.0276312445908697
"Cc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1C
",1.45106,0.813880911603,2.0836368159542697
"COCCCNC(=S)N1CCN(c2cccc(C)c2C)CC1
",2.33644,0.664462132118,2.095309709544076
"C[C@@H]1OCC[C@@H]1NC(=O)N1CCN(C(=O)c2ccncc2)CC1
",0.7264,0.8870006350890001,3.0852475242639965
"CCC[C@@H]1C[C@H]1NC(=O)c1nn(-c2ccccc2)cc1OC
",2.7993,0.8864688300579999,3.0076253142711247
"CCO[C@@H]1CCCN(C(=O)c2cc(OC)c(OC)cc2C)C1
",2.65332,0.835835161317,2.499717474764374
"COc1cc(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)ccc1OC(C)C
",2.1441,0.810053339159,3.443637290113715
"Cc1ccc(Nc2ncnc(N)c2N)cc1C
",2.00144,0.736153889006,2.1240626538536493
"CCOC[C@H]1CCN(C(=O)NCCCC(=O)N2CCc3ccccc3C2)C1
",2.4195,0.746916609443,2.7584006303905166
"Cn1nc([C@@H]2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n(-c2ccccc2)c1=O
",2.7191,0.589823134042,3.0385040192706287
"C[C@H](SCc1nc(-c2cccs2)no1)C(=O)Nc1ccccc1F
",4.1976,0.682807391847,2.6980415605281056
"CSC1=C(C#N)C(=O)N[C@@H](c2ccc(Cl)cc2)S1
",3.29978,0.893812398455,3.308367727680505
"CCCc1nnc([S-])n1CC(=O)N1CC=C(c2ccccc2Cl)CC1
",3.1057,0.7437564082610001,3.0047734463608258
"O=C(Cn1cc(C(F)(F)F)ccc1=O)N[C@@H]1CCOc2ccccc21
",2.5071,0.922242802157,2.7574149664366607
"COCC[NH2+]C[C@@H](C)c1ccc2cc(OC)ccc2c1
",2.1617,0.7879492121070001,3.420127368335088
"CC(C)CCS(=O)(=O)[C@@H](C)c1nc(C2CC2)no1
",2.4689,0.7944630248540001,3.2576175353728125
"O=C(Nc1ccc2ncccc2c1)c1cc(-c2cccs2)n[nH]1
",3.9387,0.58014124671,2.2071562888109373
"CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
",2.7755,0.52645223585,2.8119457702183617
"COC(=O)[C@@H]1C[C@@H](O)CN1Cc1[nH]cc(-c2cccc(Br)c2)[nH+]1
",1.3665,0.7929603142880001,4.230414883059047
"COc1cccc([C@@H](CO)NC(=O)c2cnc(Cc3ccccc3)s2)c1
",3.2059,0.6616374697380001,2.6402008680753277
"C/[NH+]=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cc[nH]n1
",0.18772,0.35318462016400004,3.5601278326753274
"Cc1ccc2[nH]cc(CCC(=O)NNC(=O)Nc3ccccc3C)c2c1
",3.57024,0.5291013850140001,2.09838208821626
"C[C@H](NC(=O)C[C@H]1CCCO1)c1cccc(N2CCOC2=O)c1
",2.3895,0.905362402799,3.0348873844038566
"C[C@@H]1C[C@@H](N2CCN(C(=O)CO)CC2)C(=O)O1
",-1.1731,0.650991150528,3.24812579868644
"Cc1ccc([C@H](C)NC2=[NH+]CCC2)o1
",0.51152,0.732510011741,4.3970367335345735
"Cc1cc(C(=O)Nc2ccccc2C)no1
",2.54374,0.837252475571,1.7271515522714085
"O=C(c1ccccc1)c1ccc2c(c1)N[C@H](c1ccco1)[C@H]1C(=O)CCC=C1N2
",4.9523,0.598689218832,3.445327835295962
"COCC[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
",2.5337,0.8768783748799999,2.306056204781054
"CCOc1ccc(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCCC4)s3)cc2)cc1
",4.8506,0.5273871040529999,2.0623944555470817
"Cc1ccc(-c2ncco2)cc1NC(=O)[C@@H](C(C)C)N1CCCC1=O
",3.23552,0.8914490050399999,2.969714087315781
"CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4O)nc32)cc1
",4.45634,0.462003974507,2.535994962970749
"CC[C@@H]([NH3+])[C@@H](Sc1ccncc1)c1cccnc1
",2.3305,0.8405247243199999,3.7704454473197315
"CSc1ccc(C(C)=O)cc1F
",2.7502,0.516211461469,2.0066367537155294
"CC1=CC[C@](C(=O)[O-])(C(=O)N/N=C/C2=C([O-])CC(C)(C)CC2=O)C[C@@H]1c1ccccc1
",1.3521,0.335832718147,4.49421566715089
"COc1ccc(NC(=O)c2c[nH]c(=O)[nH]c2=O)cc1OC
",0.3327,0.768142047566,2.0032677583632044
"C[C@H](CC(=O)[O-])NC(=O)[C@H]1CC(=O)N(C2CC2)C1
",-1.358,0.6925488794560001,3.4990333171422168
"N#Cc1ccsc1N1CC[C@@H](Nc2ccc(F)c(C(N)=O)c2)C1=O
",2.07518,0.890576404652,3.2205374822572543
"COc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
",3.2105,0.3915976686680001,2.0801721462524814
"O=C(NCCCCC1CCCC1)c1nccn2ccnc12
",2.8196,0.8251331361830001,2.440146101821748
"C[C@@H]([NH2+]CCC(=O)N1CCOCC1)c1nc2c(s1)CCCC2
",0.8952,0.888498968679,3.779442533875346
"C[NH2+][C@H](CSC1CCCCC1)[C@@H]1CCO[C@]2(CCSC2)C1
",2.9164,0.8319763810140001,5.309082113587269
"CC[C@@]1(C)C[C@H](c2csc(N)n2)CCO1
",2.7880000000000003,0.8380915240800001,3.7837922187454267
"C[C@H]1CC[C@@H](C)[NH+](Cc2cnc(N)s2)C1
",0.9286,0.7993522628890001,5.202387612290986
"O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1NC[C@@H]1CCCO1
",3.2977,0.511913635497,2.8647587309073312
"C[C@H]1OCC[C@@H]1C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
",-0.0484,0.814135628054,3.5532015350673767
"CCc1ccc(-c2nc(C[NH+]3CC[C@@H](O)C3)cs2)cc1
",1.5219999999999998,0.903908878635,4.14148342128975
"Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(N)=O)c(F)c1
",0.19482,0.8215440973029999,2.8988575586567187
"CC(C)(C)OC(=O)N[C@H]1CCN(c2cc(-c3cccs3)n[nH]2)C1
",3.2416,0.889469037907,3.2280250924139033
"O=C1CN(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c2ccccc2N1
",2.6595,0.634945654773,3.1073708099512567
"Cc1sc(-c2ccco2)nc1C(=O)NC[C@@H](O)c1ccc(F)cc1
",3.31402,0.729925680023,2.7838103092985165
"C=CCN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl
",5.1833800000000005,0.618736507274,3.1892652415201805
"C[C@@H]1C[C@@H](N(C)Cc2[nH]cc(-c3ccc(Br)cc3)[nH+]2)CC[NH+]1C
",1.7557,0.841118751912,5.3377092284220184
"CCOC[C@H](C)[NH2+][C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1
",1.0859,0.864985509595,4.195407056700595
"COC(=O)C[C@](C)([NH3+])c1ccccc1OC
",0.7154,0.7794798142049999,3.156785356643361
"O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)OCO3)s1
",3.7169,0.724299830203,2.1233517630470318
"Cc1noc(CNC(=O)CSc2ccc(F)cc2)n1
",1.92562,0.853045940148,2.114959199934773
"CC(C)(C)c1ccc(CN2CCO[C@H](CC(=O)[O-])C2)cc1
",1.3249,0.848498996714,2.93991565686877
"C[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1CCN1CCOCC1
",2.4759,0.7690283450309999,3.8330416300540517
"CC(C)OCCN1CCN(C(=O)c2cc(C(N)=O)cs2)CC1
",1.0298,0.859159470034,2.3830164214994927
"Oc1ccc(Br)cc1[C@@H]1[NH2+]CC[C@@]2(O)CCCC[C@@H]12
",2.0842,0.742833062263,4.449560213568363
"Fc1cnc(N/N=C/c2cc3c(cc2Br)OCO3)nc1N1CCOCC1
",2.3895,0.5967869821339999,2.7197580319737824
"Cc1ccc(/C=C/CC(=O)NCC(=O)OC(C)C)cc1
",2.46612,0.810854671373,2.1874503408459827
"CC(C)(C)[C@H](NCc1cc(=O)n2nccc2[nH]1)c1cccs1
",2.9611,0.770278285882,3.5398735745081007
"COc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)[NH+](C)C)cc1
",1.52742,0.5859848441309999,3.2713897651500834
"CN(C)c1cc[nH+]c2sc(C(N)=O)c(N)c12
",0.4625,0.8117668817970001,3.96798031792436
"Cc1ccccc1[C@@H](C[NH3+])N1CCN(c2ccccc2)CC1
",2.10022,0.941152010569,2.785353591567654
"CC(=O)NCCc1ccc([C@@H](C)[NH2+][C@@H]2CC(=O)N(C)C2)cc1
",0.2203,0.808921117357,3.8590572004177655
"CCS[C@H]1CCC[C@H](NC(=O)C=C2CCSCC2)C1
",3.6203,0.783319640226,3.98913515635314
"CCCNC(=O)C[NH+]1CCC(NC(=O)N2C[C@@H]3CCCC[C@H]3C2)CC1
",0.3915,0.6855471279559999,4.213005665788483
"COc1ccc(OC)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1
",3.7031,0.8045634842730001,1.80781182496904
"CC[C@H]1CCCCN1C(=O)c1ccc(N)c(C)c1
",2.98192,0.8072500448469999,2.3965624969112738
"CCCC(=O)N(C)Cc1c(CC)oc2ccccc12
",3.7537,0.795042676435,2.223054168488233
"O=C(Cc1ccc(Cl)cc1)Nc1cccc(C(=O)NCc2ccco2)c1
",4.0442,0.664227359348,1.814190104848276
"Cc1cccc2nc(CS(=O)(=O)Cc3ccc(F)cc3)cc(=O)n12
",2.25702,0.7281958717199999,2.3802514033011537
"CNC(=O)NC(=O)CCSc1nnc(-c2ccccc2F)n1Cc1ccccc1
",3.0703,0.574442060167,2.1985735406129763
"COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1
",3.70022,0.5370882975819999,3.144341563531372
"CC(C)c1ocnc1CN1CCC[C@H](c2nc(C(F)(F)F)cs2)C1
",4.6529,0.7613514322480001,3.4948669885718338
"Cc1cc2cccc(C(=O)N(C[C@@H]3CCC(=O)N3)C(C)C)c2o1
",2.87042,0.936390169327,3.1408214496624227
"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CC[NH2+]CCO
",-1.6508,0.370352719257,5.450216897806568
"CN1CCO[C@@H](CN2C[C@H](C(=O)[O-])CC2=O)C1
",-2.0846,0.6016097265129999,3.812403703760088
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",1.22082,0.899973429462,2.4332250823304893
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",1.9911,0.630116992457,3.7517856006512975
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",3.5746,0.8367479672050001,2.0897444619963235
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",-1.7849,0.7084802260169999,5.8526095678306325
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",2.1803,0.8684879816700001,3.32909555324704
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",3.38202,0.6988174334209999,2.208614312748484
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",2.3714,0.58648210998,3.792278677084124
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",3.4991,0.653164827315,1.9550546179969055
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",2.02278,0.908774768158,3.1783994842404932
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",1.96668,0.8786583440610001,3.076002235414544
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",5.15934,0.407279682393,2.631658286131856
"O=C(NCCn1cccn1)c1csc(-c2cccs2)n1
",2.4981,0.7867224913680001,2.3620782464996517
"N#C/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2s1
",5.01388,0.59714718411,2.137552665417962
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",3.1137200000000003,0.831370937014,1.8868722713393196
"CC(C)(O)CC[NH2+]Cc1cccc2c1OCO2
",0.6397,0.753669909823,3.5376665818405564
"CC[C@@H]1CCC[C@@H](NC(=O)CNC(=O)C(C)(C)C)C1
",2.2337,0.8232514342049999,2.9349580111454063
"CC[C@@H](C)[C@H]([NH3+])C(=O)Nc1cc(Br)ccc1O
",1.7498,0.7466315224339999,3.546403703760088
"C[C@H](NCCc1n[nH]c(-c2ccco2)n1)c1nc2c(s1)CCCC2
",3.2933,0.705420299034,3.3901659940859754
"C[C@@H](C(=O)NC(C)(C)C)N1CCc2c(cccc2N2CCOC2=O)C1
",2.3045,0.914559719136,3.0130165144538603
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",2.6842,0.847039751929,2.427176884905233
"CCNC(=O)C[NH+]1CCC(CN2CCOCC2)CC1
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",3.5213,0.7599885804350001,1.700992161050868
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",3.96382,0.7642940647859999,2.2227470951261843
"CCNC(=O)c1ccc(CNC(=O)N2CCC(OC)CC2)cc1
",1.7567,0.8750276360189999,1.9762465185359623
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",3.07988,0.6434601648730001,2.3611608730806264
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",2.7172,0.866242961464,3.079480113102192
"NC(=O)[C@@H]1CCC[NH+](CCCNC(=O)C2CCOCC2)C1
",-1.3005,0.562764809727,4.267764588505548
"O=C(CNc1ccccc1C[NH+]1CCC(CO)CC1)N1CCOCC1
",-0.2555,0.685619096515,3.39261540899013
"CC[C@]1(C)CN(c2cc(C)cc(F)c2)CC[NH2+]1
",1.68622,0.8361383922419999,4.0691087689628604
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",4.00592,0.802627285754,3.154239041946844
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",2.8023,0.764981625518,3.109123482975344
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",5.34524,0.7646140554880001,3.467494341438976
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",3.0396,0.840749881178,2.9699948271393377
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",1.82172,0.778128867158,2.8150146294606317
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",2.52952,0.722188652925,3.699916974274503
"C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1Cc1cn(C)nc1-c1cccnc1
",3.8326,0.6853058393970001,3.5522563640317686
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",3.8613,0.7663631084579999,2.590278016263545
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",1.9055,0.577155687231,4.471311480480307
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",0.93082,0.765149365494,2.1227859111359244
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",4.95934,0.584191466062,3.0242271836293586
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",0.9548,0.794319748585,3.4753450341771392
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",2.4722,0.8402357720620001,3.846125130263536
"Oc1ccc(Br)cc1CN1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",1.6537,0.854480234709,4.7655970438381585
"CCOc1cc(C)ccc1NC(=O)Cc1cn2ccsc2n1
",3.28412,0.772520001037,2.278312368175767
"O=C([O-])CNC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1
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",3.0777,0.882624542387,3.233546125662597
"COC(=O)C(C)(C)[C@@H]1CCC[NH+](CCCF)C1
",0.8401,0.7403337270579999,5.006655543224972
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",2.66362,0.5765732532310001,2.4290070504447794
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",2.39272,0.7698970165019999,1.9586738735392808
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"[NH3+]C1(CC(=O)NCCCN2CCc3ccccc32)CCC1
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"CCCCO[C@@H]1CCC[C@]([NH2+]CC)(C(N)=O)C1
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",0.5784,0.734215939824,4.680142768195976
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",1.7332,0.7817032359630001,3.867188597084677
"NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)c[nH]1
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"C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCc2cc(F)ccc2C1
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",1.67132,0.684418422668,2.597344258982534
"COC(=O)c1cccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)c1
",1.7078,0.819731263997,2.7578433418211983
"O=C(c1cnccn1)N1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1
",2.1018,0.792871087806,2.364356531268591
"COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C)c(C)c3)nc2c1
",4.29084,0.5271122470740001,2.3142030985894326
"COc1ccc2c(c1)[C@](O)(Cc1csc(C)n1)CC2
",2.83662,0.929758570362,3.049659706751568
"O=C1C[C@@H](c2ccccc2)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
",2.6865,0.63632398002,2.749693500197406
"CC1CCC(c2noc([C@@H]3C=C[C@@H]([NH3+])C3)n2)CC1
",2.0173,0.818165491435,4.28056171950908
"COC(=O)c1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=S
",4.1559,0.282225066799,2.806546898240928
"Nc1ccc2nc(COc3ccc4c(c3)CCC4)oc2c1
",3.4777,0.729729726665,2.2374451092659164
"O=C(CNC(=O)C1CCCC1)NCC1(CN2CCOCC2)CCCCC1
",1.6917,0.726062743681,2.4261193680061712
"CSc1cc2c(cc1N)C(=O)c1ccccc1-2
",3.2021,0.5174026485000001,2.245171389532864
"Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)s2)c1NC(=O)C1CC1
",4.8292,0.521860510412,3.5637042341063765
"CC(C)[C@@H]1N=N/C(=N\C(=O)c2cccc3c2ccn3C)S1
",3.8556,0.818431990722,3.818116704389337
"CC(C)C[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O
",3.9894,0.780707382169,2.46106332961379
"CC(C)N1C[C@@H](C(=O)N(Cc2cccs2)C[C@H]2CCCO2)CC1=O
",2.5126,0.7909668035699999,3.229011102380138
"C[C@H]([NH2+]CC(C)(C)C)c1ccccc1
",2.3571,0.757558357531,3.5969298104576515
"C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C
",4.3567,0.633795642166,2.177286647973835
"O=C(N[C@]1(C(F)(F)F)N=C([O-])N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1
",1.6256,0.776912098951,3.4622019111285813
"Cc1cc(C(=O)N2CCC[C@H]2C(=O)[O-])c2c(C)noc2n1
",0.19414,0.8016532309759999,3.268921757664525
"Cc1c(Br)cccc1[C@@H](Cl)[C@@H](C)c1ccccn1
",5.23612,0.678110549063,3.1727934709883705
"O=C(COC[C@@H]1CCCO1)N[C@H]1CCC[C@@H]1Cc1ccccc1
",2.7096,0.837081196569,3.1142784939980714
"CC(C)Cn1cnnc1[C@H]1CCC[NH+]1CCc1nc(-c2ccccc2)no1
",1.9466,0.6947543616859999,4.233955975675763
"Cc1cc(C)cc(NC(=O)C[NH+](C)CC[C@H](C)O)c1
",0.52754,0.716428354422,3.9785806355797964
"CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S[C@H]2NN=C(C3CC3)O2)c1C
",2.7654400000000003,0.776704753776,4.167444636828851
"COC(=O)[C@@H](C)NC(=O)c1ccc(F)cc1NC(=O)c1ccc2cc[nH]c2c1
",2.8506,0.5856902893770001,2.6394727457595373
"Cc1cc(C(=O)NC[C@@H](C)C#N)ccc1NC(=O)CC(C)C
",2.8691,0.8407999603919999,2.528872842708463
"CS(=O)(=O)N[C@H]1CCN(Cc2ncc(-c3ccccc3)s2)C1
",1.9336,0.910785606238,2.789973680853368
"C[C@H](c1cccs1)N(C)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
",4.351,0.7721745414069999,2.9149038546073136
"COc1ccc([C@@H]2CC(=O)c3cn4nc(C)c(-c5ccc(OC)c(OC)c5)c4nc3C2)c(OC)c1
",4.65182,0.385095655804,3.1161933574849088
"COc1cc(F)cc(CNC(=O)N2CCCC2)c1
",2.1397,0.898324634986,1.866670629611825
"COc1cc(OC)cc([C@H]2CC[NH+]([C@@H]3C[C@H](C)OC3=O)C2)c1
",0.78,0.8491713739679999,4.671070410336876
"O=C(C1CC1)N1CCC(NS(=O)(=O)Cc2ccc(F)cc2)CC1
",1.6461,0.8936236119650001,2.102214532589219
"CC(C)OC[C@H](O)C[C@H](C)c1ccccc1
",2.9661,0.7937945296610001,2.76758070216297
"O=C1CC[C@@](CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)(Cc2ccc(F)cc2)N1
",2.6048,0.779585226706,4.379587782073919
"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N(C)C(C)C
",0.71432,0.8787630096279999,2.6981463663804255
"CC[C@@H](NC(=O)CNc1ccc(Cl)cc1Cl)c1ccccc1
",4.6728,0.7683696102940001,2.2828571973368845
"CNC(=O)[C@@H]1CN(CCS(=O)(=O)c2ccccc2)CCN1S(C)(=O)=O
",-0.8479,0.7120152332490001,2.813100008453468
"O=C(/C=C/c1ccco1)N(Cc1cccs1)Cc1cccs1
",4.6448,0.589738812534,2.451621582038829
"CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)CN1C(=O)CNC1=O
",-1.2401,0.680634191047,4.215061100345505
"CCN1C[C@H](C(=O)Nc2cc(OC)ccn2)CC1=O
",0.8971,0.8889334430700001,2.6072925079126708
"CCC[NH2+][C@H]([C@@H]1CCc2cccnc21)[C@@H]1CSCCS1
",2.302,0.906381691063,4.919243188859881
"O=C(Cc1noc2ccccc12)O[C@H](c1ccccc1)c1nccs1
",4.1596,0.486144155851,2.9151412093829037
"CCn1cc(C(=O)N(C)[C@@H](C)c2ccncc2)cn1
",2.1312,0.846934500734,2.7887711726441657
"CN(C(=O)C[NH+]1CCC(Oc2ccnc(C(N)=O)c2)CC1)C1CC1
",-0.7726,0.747754231613,3.685615123163383
"C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)C12CC3CC(CC(C3)C1)C2
",1.6793,0.822956747401,5.570766691351528
"Cc1nc(-c2cccs2)c(CC(=O)NCc2ccc(F)cc2)s1
",4.17802,0.7235371108830001,2.2029138988479584
"Cn1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1=O
",1.9861,0.910621840406,1.9034075614353725
"Cc1noc(C2CCN(C(=O)[C@@H](C)c3ccc(Cl)c(Cl)c3)CC2)n1
",4.19452,0.782913078857,2.8283069426476093
"COc1cccc(OC)c1OC1CCN(c2nccn(CC(C)C)c2=O)CC1
",2.9643,0.7207686261540001,2.444885830933353
"Cc1cc(CN2CC[C@]3(CCCO3)CCC2=O)on1
",2.04472,0.823784206395,3.666155504943654
"Cc1n[nH]c2cc(NC(=O)[C@@H](C)NC(=O)C3CCCCC3)ccc12
",2.89482,0.799712750613,2.6482523907464817
"C[NH+](C)C[C@@H]1CCCC[C@@H]1NC(=O)CCn1ncc2ccc(Cl)cc21
",1.8993,0.82823596639,3.857137003816652
"c1ncn(C[C@H]2CN(CC3CCCC3)CCO2)n1
",1.1691,0.8143668996150001,2.9371877276805036
"O=C1Cc2cc(NC(=O)C(=O)N[C@@H]3CCc4ccccc43)ccc2N1
",1.9234,0.737235247567,2.7202427686344617
"C[NH2+]Cc1c(Cl)ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](C)C2)c1Cl
",1.9631,0.905747151435,4.0943848632308235
"Cc1ccc(C)c([C@@H]2CN(C(=O)[C@@H]3CN(C)CCO3)[C@H](C)CO2)c1
",1.92244,0.83467852169,3.7095301054154177
"CC[NH+](CC)C(C)(C)[C@H](N)c1ccc(C)c(C)c1
",2.00654,0.8255570452519999,3.8725230795626633
"O=C([O-])[C@@H]1CN(Cc2ccccc2)c2ccccc2O1
",1.2041,0.8494066047319999,2.7521843835521747
"Cc1ccc(O)c(NC(=O)c2csc(N)n2)c1
",1.99162,0.7137681446100002,2.067906189041865
"CC[NH+]1CCC(Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1
",2.67128,0.939048212222,3.1348855823882995
"CC[C@@H](C)OC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccc([N+](=O)[O-])c1
",1.2672,0.46708234601,3.145393263604212
"O=C(CC1CC1)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21
",3.4373,0.921499253159,2.688936299691127
"C[C@@H]1CN(C(=O)c2nc(C3CC3)n3ccccc23)CCN1CC(F)(F)F
",2.9203,0.8314941804000001,3.1613171757676355
"Cc1cc(Br)c(O)c(/C=N/c2ccc3ncccc3c2)c1
",4.76192,0.652987855779,2.4278120819706306
"Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)on1
",2.70222,0.674901450023,2.49209931309972
"CCCC[C@@H](COC)NC(=O)Nc1ccc2c(c1)oc(=O)n2C
",2.4582,0.8196221622550001,2.8312322669701158
"O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(N2CCCS2(=O)=O)cc1
",2.2448,0.586474837028,2.559372613828918
"O=C(NCc1ccc(-n2ccnc2)nc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1
",1.4987,0.7522674558720001,3.827563729214189
"Cc1ccc([C@H]2Nc3c(C(=O)N4CC[NH+](C)CC4)cccc3[C@H]3C=CC[C@@H]32)cc1
",2.79202,0.7718041983339999,4.229618316107195
"COc1ccc(CCC(=O)N/N=C/c2c(C)nn(-c3ccc(C)cc3C)c2C)c(O)c1
",3.90308,0.433343205086,2.4699189093269047
"CCN(Cc1cccc(NC(=O)C[C@H]2CCCO2)c1)C(=O)C(F)(F)F
",3.105,0.839319307508,2.7405061465608824
"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)NCc3ccccc3)cc2)n1
",2.0350200000000003,0.638266362965,2.1905743130997197
"C[C@@H]1CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)CC1
",2.3959,0.796298482676,2.855414576947746
"C[C@H](Cc1cccs1)N(C)C(=O)Nc1ccc(-c2csnn2)cc1
",4.3615,0.705965842472,2.9590877143742595
"COc1ccc(OC)c([C@@H](C)Nc2nc3c(C)nn(C)c3c(=O)n2C)c1
",2.16572,0.7559024104880001,2.9510521703505166
"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)CCc3ccc(C)cc3)C2)c1
",3.16452,0.723553266201,2.7119652964936427
"CC[C@@H](C)C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",0.8209,0.798137062958,2.5597442613581016
"C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
",2.2609,0.347614142785,2.4492193680447745
"C#CC[C@@H](NC(=O)c1cc(CC(C)C)n[nH]1)C(N)=O
",0.2152,0.654685360438,3.3895311999642366
"C[NH+](C)C[C@@H]1COCCN1C(=O)c1c(F)cccc1Cl
",0.4646,0.8984961726649999,3.68987509008702
"COc1cccc(C(=O)N2CCCC[C@H]2CCNS(C)(=O)=O)c1
",1.6292,0.861194903906,2.5235101515855
"C[C@@H]1C[C@@H](C)CN(C(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)C1
",0.7577,0.818500155843,4.593581579148215
"CCc1ccc([C@@H](COC)NC(=O)[C@H]2CN(C)CCO2)o1
",0.9763,0.859641387355,3.5120740930687813
"CN1CC[C@H](CNC(=O)c2cccc(NC(N)=O)c2)c2ccccc21
",2.5307,0.799067808864,2.627167958233596
"COCc1ccccc1CNC(=O)CN1CCCc2ccccc21
",2.902,0.88083374665,2.0071976391548527
"C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)CCO1
",1.7722,0.79627314771,2.802257449024495
"CCNC(=O)c1ccc(OC(=O)c2cccc(-c3nnc(C)o3)c2)cc1
",3.01392,0.554822012363,2.05111057054474
"CCOc1ccc(C2=CCN(C(=O)c3ncoc3[C@H]3CCCO3)CC2)cc1
",3.8543,0.7764347199609999,3.1823474358732518
"C[NH2+][C@@H](Cc1nc(C)c(C)s1)[C@H]1CSCCS1
",1.71284,0.922155785418,4.8567354345293205
"COCC[C@@H](C)C(=O)N1CCN(c2ncnc3ccsc23)CC1
",2.0125,0.8412520398350001,2.9380519348022838
"CCc1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)n2ncnc2n1
",2.5208,0.817850960054,3.644703122759141
"COCCCCS(=O)(=O)[C@H](C)c1cccs1
",2.6505,0.706970558792,3.015948749064893
"Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc[n+]([O-])cc2)c1
",1.81242,0.5338456143779999,2.614649631132597
"C[NH2+][C@@]1(C(=O)[O-])CC[C@H](Oc2cc(C)cc(C)c2C)C1
",0.22506,0.877284931302,4.373542660900712
"Nc1cccc(SCC(=O)Nc2cc(Cl)ccc2Cl)c1
",4.3064,0.623051883763,1.8758833778090211
"CC(C)C(=O)N1CCC(C(=O)OC[C@@H]2CC=CCC2)CC1
",2.7805,0.587775399317,2.8874768086918152
"C[S@@](=O)c1ccc(CNCC2(c3ccc4c(c3)OCO4)CC2)cc1
",2.9741,0.867349621389,2.9915920622003465
"CN(CC[C@H](O)c1ccccc1)C(=O)c1cnc(-c2ccncc2)nc1
",2.7343,0.7371127779279999,2.7038100988445564
"CN(C)C(=O)Cn1cc(NC(=O)N[C@@H]2CCc3c(O)cccc32)cn1
",1.4859,0.790559013829,2.9497222191839128
"COc1ccccc1Oc1ccc(CN[C@H](C)c2nccs2)cc1
",4.7948,0.6416019920180001,2.446261149634651
"NC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CCC2
",2.6472,0.618261673997,2.355979216275891
"CC(C)N1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(N(C)C)cc1
",2.9032,0.879028139091,2.8452333404496883
"S=C(NCc1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1Oc1ccccc1
",5.3476,0.532525395936,2.0665638298408986
"CC(C)n1c[nH+]cc1[C@H](O)[C@@H]1CCCCC[NH2+]1
",0.4225,0.8059046456569999,5.6539421652985515
"C[C@@H](C(=O)N1CCCC1(C)C)c1ccc(Br)s1
",4.0151,0.7782130107170001,3.3502793517565688
"C[C@H](CCc1ccccc1)NC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
",2.6627,0.8232155449840001,3.1680483602948675
"N#Cc1cc(S(N)(=O)=O)ccc1NC[C@@H]1CCC[C@@H]1O
",0.77858,0.771158970499,3.156335434793488
"COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)Cn1cnc3ccccc31)CC2
",2.283,0.447160068704,2.663805913512862
"O=C(NCc1ccc(-n2ccnc2)c(F)c1)N1CCC[C@@H](CCO)C1
",2.3154,0.8740645771179999,2.857738922480616
"Cc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+](C)Cc1cnccn1
",1.48032,0.886016010325,3.794661235726719
"Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4sccc4C#N)nnc23)c(C)c1
",4.31422,0.35581549881,2.602526849758465
"Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(C)c1O
",3.96304,0.7385820877060001,1.986454196050756
"CCCn1cc[nH+]c1Cc1ccc(C(=O)[O-])s1
",0.728,0.798518497569,4.2355588895328635
"O=S(=O)(c1cccc(Br)c1)N1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1
",2.3344,0.669750572483,2.514866214413569
"C=CC[n+]1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1Nc1ccccc1
",3.6531,0.436286161158,2.6726793377779785
"C=CCNC(=O)[C@@H](C)S[C@H](C)c1cccs1
",3.233,0.778294624957,3.4528709119531795
"CC[C@@]1(COC)CC(=O)NC(=O)[C@@H]1CC(C)C
",1.7380000000000002,0.7515319068549999,3.916696011452396
"COC(=O)N1CC[C@H](Nc2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)C1
",2.61282,0.65922688248,2.7962722864104173
"CC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)N2CCC(C)CC2)c1
",4.1047,0.7114622132089999,3.151687844737008
"O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(F)cc1OCC(F)F
",2.2329,0.855225730608,2.9213351515855006
"CC(=O)[C@@H](C)SCC(=O)/C=C1\N(C)c2ccccc2C1(C)C
",3.5777,0.75894209857,3.1482136510526586
"CC(C)(C)[C@H]1CCC(=O)[C@H](CC(F)(F)F)C1
",3.9703,0.649597467115,3.596167398393568
"CC(=O)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)[C@H]3C=c4ccccc4=[NH+]3)C2)c1
",-0.3706,0.724973814371,3.732756816378664
"Cc1ccccc1OCCN(C)C(=O)c1cc2ccccc2oc1=O
",3.25242,0.6598089907060001,2.039444952319656
"COc1ccc([C@@H](NCc2cccc(Cl)c2)c2[nH+]ccn2C)cc1
",3.3804,0.731213194442,3.388091727752185
"CCc1ccccc1-n1cc([O-])c(C(=O)N(C)CC(C)(C)O)n1
",1.3512,0.912447845477,3.0337926265718487
"Nc1nc2ncc(C(=O)c3ccccc3O)cc2c(=O)[nH]1
",0.8369,0.607959259109,2.4571554848389483
"CSCC[NH2+]CC(C)(C)C(=O)[O-]
",-1.3111,0.560204937484,4.810159923690716
"N#Cc1ccc(N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CC2)nc1
",3.45218,0.69398734932,2.9030497161954667
"N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2cccc(F)c2)CC1
",2.28728,0.869336540595,2.3078444582786304
"CN(CC(=O)N1CCOCC1)C(=O)c1ccc2ccc(Cl)cc2n1
",1.819,0.855149688448,2.2084264691483892
"CSCc1ccc(C(=O)N(C)C/C=C/c2ccccc2)o1
",3.928,0.783155698882,2.4481290050475555
"CC[NH2+][C@H](c1cccc(F)c1)c1cc(F)cc(Br)c1
",3.4,0.8687648380670001,3.561974365677548
"Cc1ccccc1C(=O)Nc1ccc2c(=O)oc(-c3ccccc3C)[nH+]c2c1
",4.1432400000000005,0.565460697137,2.8367286985088183
"Cc1nc2nc(=S)n(C[NH+]3CCC[C@@H]3c3ccccc3Cl)n2c(C)c1C
",3.21645,0.689383786851,4.709980731509644
"CCOc1cc(Br)cc(/C=C2/SC(=S)NC2=O)c1O
",3.0422,0.633842698603,2.6468450973706705
"C/C(N[C@H](C)C(C)C)=C1\C(=O)NC(=S)N(CC(C)C)C1=O
",1.7938,0.4648751557020001,3.2427338708387072
"C=CCNC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
",2.9673,0.8681191572020001,2.2795870934504934
"Cc1cnc(C(=O)N2CCC[C@@H](c3nc4ccc(F)cc4cc3C(N)=O)C2)cn1
",2.59102,0.734955670175,3.0173452907520284
"Cc1cc(Oc2cncnc2)cc(C)c1Cl
",3.53914,0.7785787433879999,2.2705053984252537
"C[NH+](CCn1cnnc1)Cc1ccc(-c2nc3ccccc3s2)o1
",1.8627,0.585742724591,3.9654970883438283
"COc1cc2[nH]c3c(=O)n(CC(=O)NCCC4=CCCCC4)cnc3c2cc1OC
",2.9017,0.578983782351,2.6147763583195864
"C[NH+](C)[C@H]1CC[C@H](NC(=O)NCCNC(=O)c2ccco2)C1
",-0.6258,0.550300913976,3.9098887669474816
"C[C@@H](NC(=O)C(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1
",3.2827,0.7791277168699999,2.497505550976003
"Cc1cccc(CNC(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
",2.5390200000000003,0.924741577116,1.9168542086722944
"O=C(Cc1cn2ccsc2n1)N1CCc2ccc(Cl)cc2C1
",3.1766,0.712627397898,2.481908212955989
"CNC(=O)CC1CCN(C(=O)c2cnc(-c3ccoc3)s2)CC1
",2.3914,0.932413573214,2.6380334792675395
"COc1cc(F)c([C@@H](C)NC(=O)[C@H]2CCCc3ccccc32)cc1OC
",4.1402,0.841254320634,2.903507180403213
"Cc1ccc2c(CC(=O)N(C)CC(=O)OC(C)(C)C)cc(=O)oc2c1
",2.44402,0.62804787621,2.3408921087369183
"O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc2c(c1)OCCO2
",3.0047,0.5191054877210001,2.3003361496133934
"CC(C)[NH2+][C@]1(CO)CC[C@H](Oc2ccc3c(c2)CCC3)C1
",1.8095,0.874632391796,4.1056930500440085
"CC[NH+]1CCC(n2nccc2NC(=O)c2sc(-c3ccccc3)nc2C)CC1
",2.80702,0.692583406285,3.3498331856883037
"CC(C)(C)c1csc(C[C@@H]2CCC[C@@H]([NH3+])C2)n1
",2.7838,0.8596391155750001,4.1180325089974055
"C[C@@H]1C[C@@H]1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
",2.1491,0.926689274184,2.9363545237713016
"O=C(NCc1ccc(COC2CCCCC2)cc1)c1cc2ccncc2cn1
",4.4091,0.6634914657240001,2.2956816873874075
"C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
",3.5128,0.473358232827,2.1555677674096985
"c1ccc(-c2cn[nH]c2[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)cc1
",3.732,0.57679985235,3.0071443947025465
"C[C@@H]1C[NH+](C)CC[C@@H]1NCCS(=O)(=O)C(C)(C)C
",-0.2876,0.768362262693,4.9569835972905345
"Cn1c(=O)oc2cc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc21
",2.1790000000000003,0.745116734824,2.119179664270288
"CC[C@@H](CO)N(CC(=O)NC(=O)NC(C)(C)C)c1ccccc1
",1.8882,0.75180907168,2.909602893520985
"COc1ccc(-c2noc(C3CCC3)n2)c(OC)c1OC
",3.0299,0.833595147237,2.216417805569065
"Cc1ccc(CCNC(=O)N[C@@H]2CCC[C@H]2CO)c(C)c1
",2.30614,0.7802687883660001,2.8909285911131093
"O[C@@H]1C=C([C@H]2CCc3cccnc32)CCC1
",2.5826,0.728543308914,3.6676698853202394
"CC(C)CN(C(=O)[C@@](C)([NH3+])C1CC1)C1CCCC1
",1.8242,0.803523923944,3.5617454199881955
"COc1nc(NCC(=O)N(C)C)nc(N2CCCCCC2)n1
",0.7607,0.873810321832,2.413139238080058
"CCn1cc(/C=C(/C#N)C(=O)N(C)C)c2ccccc21
",2.65638,0.631459987751,2.423726145041787
"N#Cc1cccc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)(F)F)c1
",3.87678,0.851836500521,2.9839400571155448
"COc1ccc(CC(=O)N2CCC[C@H]2c2cc(C(F)(F)F)c(CNC(C)=O)cn2)cc1
",3.6513,0.732137220202,2.946991032124618
"CC[C@H]1C[C@@H]([NH2+]Cc2c(C)nn(C)c2C)CCO1
",1.05794,0.8823073824240001,4.40101100944991
"C[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1
",1.9787,0.838143408512,2.600493702133328
"OCC1(CN(CC(F)F)C2CC2)COC1
",0.7248,0.7295460970090001,3.217668888034685
"C=CCCC[C@H]([NH2+]C)[C@@H]1CN2CCC[C@@H]2CO1
",0.7677,0.556898766598,4.722296585531707
"COc1ccc(F)c(NC(=O)[C@H](NC(C)=O)C2CCCC2)c1
",2.4677,0.877251820777,2.5099613587492424
"CC(C)[NH2+][C@]1(CO)CC[C@@H](Sc2nncs2)C1
",0.8856,0.849571711189,5.043364280683166
"C[C@H]1CCC[C@@H](Oc2nc(Cl)ncc2Br)C1
",3.85,0.753863680654,3.3586548280370945
"CCN(CCc1nccs1)C(=O)Nc1c[nH]nc1-c1ccccn1
",3.0247,0.7128710004250001,2.9483068699240835
"NC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccco2)CC1
",1.9153,0.473289464347,2.516951668509177
"Cc1ccc(C(=O)CCC(=O)[C@@H](C#N)c2ccc(F)cn2)s1
",3.43,0.749664728894,3.1492723297454592
"COc1cc(CN2CCc3nc(N4CCCC4)ncc3C2)cc(OC)c1OC
",2.6609,0.755891179447,2.354075920731038
"COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(OC)c1O
",2.0229,0.8845586197669999,3.3821909268143115
"CCNC(=O)CN(CC)C(=O)c1cccnc1
",0.6798,0.830446366576,1.976271164491948
"Cc1cnc(NC(=O)[C@H](C)S(C)(=O)=O)s1
",0.8231200000000001,0.872744523941,2.9143782015575947
"CCC[C@H](NC(=O)c1sccc1SC)C(=O)OC
",2.5415,0.643933559733,2.845207664886153
"CCSCC[C@H](C)N(C)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",3.5229,0.7439425157199999,2.9690582306786077
"Cc1ccc(OCC(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)c(C)c1
",4.69974,0.8103504668989999,2.362001999052458
"COC(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2F)c1
",1.6939799999999998,0.811364077349,2.195196936082038
"N#CCc1ccc(N[C@@H](C(N)=O)c2ccc(Br)cc2)cc1
",3.15368,0.862420157506,2.5623174866579177
"CCCc1nnsc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1
",4.1147,0.748175245036,2.7869043070960022
"Cc1ccc(O)c(NC(=O)[C@H]2CCC[C@H]2[NH3+])c1
",1.04972,0.679133058511,3.4994423289646717
"Cc1cc(=O)n2nc(C[NH+](C)CC(=O)[O-])sc2n1
",-2.77598,0.679569399192,4.566796047931682
"Cc1cc(C)c(C)c(OC(=O)CN2C(=O)c3ccccc3C2=O)c1
",2.81346,0.491636483152,2.0652600767172906
"C[C@@]1(C(=O)[C@H](C#N)c2ccccc2Cl)CCCO1
",3.08538,0.831699006754,3.5250313171422167
"Cc1noc(C)c1[C@H](C)C(=O)Nc1cc(Br)ccc1F
",3.93524,0.8891172994,2.7452906611825902
"CCOC(=O)[C@H]1CCC[NH+](Cc2ccc(F)cc2C)C1
",1.49212,0.8554948852490001,4.113221323904376
"COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1
",3.5289,0.823578658184,2.3709578876020583
"O=C([O-])[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
",1.1736,0.847426929113,3.4491251468862707
"CC(C)Cc1nnc(NC(=O)[C@H](C)OCC2CC2)s1
",2.4902,0.833888131239,2.852967990775236
"C[C@H]1C[C@](O)(Cc2ccc(OC(F)(F)F)cc2)CS1
",3.3842,0.907745146992,3.5181464204736352
"Cc1c([O-])[nH+]c(CCNC(=O)C2CCCCC2)[nH]c1=O
",-0.18998,0.8247496494869999,3.4098221140727567
"O=C(NC[C@@H]1CCCO1)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
",1.8937,0.650274723465,2.722349836900184
"COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1
",1.172,0.735109908457,2.2374287676750715
"CC(C)[C@H](Sc1ccccc1F)C(=O)N1CCOCC1
",2.8012,0.795395735606,2.77187491026684
"COc1cccc(S[C@H]2CC[C@@](C#N)(NC(C)C)C2)c1
",3.6001800000000004,0.8770580664129999,3.6629122579703113
"Cc1ccc(NC(=O)CSCC#N)c(OCc2ccccc2)c1
",3.7693,0.763556325864,2.017518094652156
"O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cccs2)C1
",3.787,0.745516111356,2.9324430393448995
"COc1cc(C2(C(=O)Nc3ccc(C(=O)N(C)C)c(C)c3)CC2)ccc1C
",3.68414,0.8540308737819999,2.2393938227442387
"COc1ccc([C@H]2CCCN2C(=O)Nc2cccc(COCC3CC3)c2)cc1
",4.9908,0.7052539303650001,2.5259909574623642
"CC(=O)c1ccc(OCC(=O)Oc2ccc(C)cc2Br)cc1
",3.94452,0.4431383531100001,1.857611629570112
"Cc1c(NCC[C@H]2CCC[C@@H](C)C2)cccc1N1C(=O)CCC1=O
",4.27672,0.787398802939,3.1300111023801382
"CC[NH2+][C@H](CC1CC1)c1ncc(Cl)cc1Cl
",2.8129,0.8605987078730001,4.042515182631327
"C[C@@H]1CC[C@@H](CO)C[NH+]1Cc1ccc(N2CCCCC2)cc1
",1.8526,0.8942432521870001,4.094735027871627
"Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
",2.82072,0.8355256669779999,1.8724576389787977
"Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N[C@@H]2CCCC[C@@H]2C)c(C)o1
",3.56814,0.775650153766,3.1783600511975814
"C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2cccc(-n3cnnn3)c2)c1
",2.5091,0.725094325908,2.835773773068244
"CC[C@@H](NC(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1)c1ccncc1
",2.9935,0.647157534904,2.9439500152067866
"CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2cccnc2)C1
",2.7298,0.8533152868070001,3.3821389154240697
"CCC(O)(CC)C[NH2+]Cc1ccc(C2CC2)cc1
",2.1785,0.7646269338320001,3.320433272145761
"COc1ccc(Nc2nnc(SCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)s2)cc1
",2.8652,0.512346304268,2.8585036975986786
"Cc1cc([C@@H](C)[NH2+]C[C@@](C)(O)C[NH+](C)C)cc(C)c1F
",-0.03756,0.694086386168,5.1261038048849334
"CCc1cc(C(=O)NCCc2nc(C)no2)sc1C
",2.28284,0.913118368604,2.4213206416377258
"Cc1cc(C)c2c(c1)c(C)cc(=O)n2Cc1ccccc1C#N
",3.84674,0.698820603097,2.298760686435374
"C[C@H](C(=O)Nc1ccccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
",2.9044,0.811886624549,2.704831494295842
"O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cccn2)c1
",1.5982,0.812055434722,4.198442239605576
"CSCC[NH+](C)Cc1cc(C)oc1C
",1.27414,0.8044203825280001,4.532255721388824
"COC(=O)c1ccc(NCc2cccc(Br)c2)c(F)c1F
",4.126,0.805880804338,2.0544722676470237
"Cc1cc(N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)[nH+]c2ccccc12
",3.04622,0.694814124129,4.912678297205812
"CC(C)CCC(=O)N(C)[C@@H](C)c1cc(F)ccc1F
",3.9204,0.7665375654269999,2.6258141682900304
"CCn1nc(C)c(C[NH+]2CCC(NC(N)=O)CC2)c1C
",-0.26456,0.734514051498,3.889817333852976
"C[C@@H](O)CN(C)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2
",1.3563,0.8302417677399999,4.704699586600229
"Cc1sc(C(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCOCC1
",2.46882,0.878100961046,2.1704211262865343
"COc1cc(F)cc2sc(NC(=O)Cc3ccc[nH]3)nc12
",2.9533,0.7712202043,2.5276243896629382
"COc1ccc(-n2nnc(C(=O)Nc3ccc4oc(C5CC5)nc4c3)c2C)cc1
",3.85522,0.539247805262,2.32474202995496
"COc1ccc(-c2nc(CNC(=O)COc3ccccc3)n[nH]2)cc1
",2.1755,0.6913077203360001,2.0687713626255366
"O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1
",2.2705,0.624100184263,3.5709487360385266
"COc1ccc(Cl)cc1N(C)C(=O)[C@@H]1CCS(=O)(=O)C1
",1.7461,0.85809883146,2.8592624560543864
"O=C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1
",1.216,0.900840195562,2.1363764139544354
"C[C@H](Cc1ccc(O)cc1)[NH+](C)Cc1cnc(-c2cccnc2)s1
",2.5566,0.723538923842,3.873973270391156
"C[C@H](CNC1=[NH+]CCCCC1)[NH+](C)C
",-1.8379,0.52052976463,5.642935135901438
"CN1C(=O)C(=Cc2ccc(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)o2)C(=O)N(C)C1=O
",3.2789,0.305874561135,2.6391861157753667
"CC(C)c1ccc([C@H]2C[C@H]2C(=O)NCC#N)cc1
",2.55328,0.8232252974500001,2.92140547098837
"COCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccc(Br)cc2c1=O
",4.49802,0.368327125996,2.18459483605114
"CC(C)OC(=O)c1cc(NC(=O)[C@@H]2CCC(=O)NC2)ccc1Cl
",2.3699,0.8259601391850001,2.665957129607479
"COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4c(c3)OCCO4)nc2c1
",4.6074,0.378710118499,2.392830229000724
"CCc1noc([C@H](C)[S@@](=O)Cc2sccc2Br)n1
",3.4659,0.8115673269589999,4.035746701757601
"C[C@H]1C(=O)N(c2ccc(Cl)cc2Cl)CCN1C(=O)c1ccccc1Cl
",4.5243,0.7143726146639999,2.5762345746545297
"Cc1ccccc1C(=O)NNc1ncnc(N(C)C)c1N
",1.19012,0.739624604522,2.2778727981510034
"COC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c(C#N)c1C
",2.765,0.6526629927300001,3.1765174319547267
"C[NH+](C)CCN(Cc1ccco1)C(=O)[C@]1(C)CC1(Cl)Cl
",1.3366,0.812298836698,4.234206965004555
"C[NH+](C)CC(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1
",0.8701,0.66933772516,2.8624134316284446
"CC(=O)NCc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1
",1.8925,0.876832590765,2.4262389224806182
"CCn1cc(NC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)cn1
",2.76888,0.922580800983,2.2803797302178133
"C[C@@H]1C[C@H]1C(=O)NCc1ccccc1S(=O)(=O)N(C)C
",1.2091,0.8986606252439999,2.769310972463364
"CC[NH2+]Cc1ccc(N(C)C[C@H]2CCC[NH+]2CC)cc1
",0.2733,0.752141397969,5.178358180468866
"CC(=O)n1c(COc2ccccc2)nc2ccccc21
",3.2754,0.718167883488,1.9078163258954175
"CCN(Cc1cccc(Cl)c1)C(=O)N[C@@H](C)CCSC
",4.0131,0.79497984529,2.6307676774996067
"CN(C(=O)[C@@H]1Cc2ccccc2O1)c1cccc2ncccc12
",3.2013,0.719008054699,2.6949252778771178
"CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2)C1=O
",2.8924,0.746193669042,2.644764169622917
"C[C@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)c3ccc[nH]3)CC2)C1
",1.4674,0.885891162504,3.015062233601858
"C[C@@H](Cn1cncn1)NC(=O)N[C@@H]1CCCC[C@@H]1CO
",0.5169,0.747911354876,3.468739750995338
"CCCc1cc(OC)cc(O)c1[C@@H]1[NH+]=NC=C1c1ccc2c(c1)OCCO2
",2.7531,0.847610134979,3.7867278493254286
"N#C[C@H](COC(=O)[C@@H]1CCOc2ccccc21)Cc1cccs1
",3.53988,0.769652033197,3.4824555401287274
"[NH3+]C1(CO)CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
",0.7694,0.62656839065,3.226696434109834
"O=C(c1ccc(CN2C(=O)CCn3nccc32)cc1)N1CCN(c2cccc(Cl)c2)CC1
",3.4358,0.599103391151,2.4581255141080955
"CC(C)(O)CCOc1ccc2c(c1)OC(C)(C)C[C@H]2[NH3+]
",2.0705,0.8908933592730001,3.6321624560543855
"COc1ccccc1C[C@@H](C)N(C)C(=O)NCc1ccc(N(C)C)cc1
",3.5338,0.806938286486,2.5577248680753257
"CCOC(=O)[C@@H]1C(=O)N=C(N2CC[NH+](CC)CC2)N[C@@H]1c1ccccc1OC
",-0.3782,0.54714138107,4.39036823036019
"CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=O)NCCc1nnc2n1CCC2
",2.5268,0.868214878124,3.555502068000681
"C[C@@H](O)CCC(=O)N(C)CC(=O)N(C)C
",-0.306,0.7098354234759999,2.774450764622061
"CC[C@@H](NC(=O)[C@H](C)[NH+]1CCCCCC1)c1nc(C(F)(F)F)cs1
",2.5766,0.841641503057,4.4974650308046575
"Cc1cc2c(cc1C)O[C@H](C(=O)NCc1ccc(N(C)C)cc1)C2
",2.9893400000000003,0.930393228244,2.6160867359885955
"O=C(C[C@H]1C=CCC1)N1CCC[C@@H]1Cn1cccn1
",2.2304,0.779656606826,3.383976999509984
"C[C@@H](c1ccc(F)cc1)N(C)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
",3.2347,0.8627368040279999,3.0504592875537586
"O=C(Nc1nnn[n-]1)c1occc1-c1ccccc1
",1.3411,0.7656989159890001,3.3054893281399016
"Cc1noc(C)c1[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)CC(C)(C)C
",2.80634,0.894923034155,3.5817254547557047
"Cc1ccc([N+](=O)[O-])cc1OC(=O)c1ccoc1C
",3.0238400000000003,0.362805103161,2.194666990861796
"CCCOc1ccc(CCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",1.7113,0.834710639391,2.47723263158006
"C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccc2c(c1)OCO2
",2.7583,0.674209584925,2.6188296244733564
"O=S(=O)(c1cccc2ccccc12)N1CCCN(c2ncccn2)CC1
",2.5308,0.709540864713,2.0744234165891657
"COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C3=O
",4.7768,0.563598604502,2.977608764435317
"Cc1ccc(NC(=S)NC(=O)C2CC2)c(C)c1
",2.52644,0.788981371887,1.8832227691315264
"COc1coc(C(=O)N2CCCC[C@@H]([NH3+])C2)cc1=O
",-0.115,0.83438101005,3.5380126820781284
"Nc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1F
",1.3504,0.8510259171179999,2.2646919043372904
"O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NCc1ccccc1
",1.8906,0.867775025573,3.6771040107239497
"COCCO[C@@H](C)C(=O)NCc1cccnc1
",0.7493,0.7240443509000001,2.4404177296829914
"Cc1ccc(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)cn1
",1.88122,0.84110911707,2.179685851561258
"Nc1nc(N)nc(COC(=O)c2ccccc2Cc2ccccc2)n1
",1.9838,0.68818090832,2.114016620792027
"CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1O
",3.99272,0.65120515965,2.51887673106879
"COc1cc(NC(=O)CS[C@H](C)c2ccccc2)cc(OC)c1
",4.1367,0.7965821481350001,2.3968362166742576
"Cc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(Cl)c2)ccc1N1CCCC1=O
",3.08072,0.719498991037,2.6306543385944288
"Cc1ccccc1C(=O)NC1CCN(C(=O)NCc2ccccc2F)CC1
",3.23812,0.855395135086,1.9457405472526084
"CC[C@H](C)Sc1nnnn1-c1cccc(NC(C)=O)c1
",2.5113,0.855753304931,2.6629032069701366
"C[C@H](C(=O)NCC[S@](C)=O)c1ccc2ccccc2c1
",2.438,0.918464886896,2.9675954997285516
"O=C([O-])CCC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc2nccnc2c1
",1.9767,0.665817591157,3.2016971861384533
"C#Cc1cccc(NC(=O)CNC(=O)/C=C/c2ccc(OC)c(F)c2)c1
",2.5837,0.618731863894,2.23920188145523
"C[C@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1
",2.8266,0.848149982815,2.269849431689717
"COCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O
",2.9937,0.485409329978,2.3502701343067613
"COCc1ccccc1CNC(=O)c1c(C)c(C)nn(C)c1=O
",1.47354,0.915665220083,2.226361750995812
"Cc1ccc(NC(=O)[C@H]2CCC[NH2+][C@H]2C)cc1
",1.29542,0.80332115097,3.6953488960677814
"Nc1ccc(Nc2ccc(F)cc2F)nc1OCC1CC1
",3.4744,0.865842092719,2.27944362043217
"CCn1cc(NC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cn1
",3.807,0.752915586384,2.581668680339241
"CC(C)CCn1nc(C(=O)[O-])c2c1CCN(C(=O)[C@@H]1CCc3nn(C)c(=O)n3C1)C2
",-0.6648,0.6670832906949999,3.859817140728912
"Cc1ccc(OC[C@@H](C)NC(=O)Cn2cccnc2=O)cc1
",1.13542,0.879116407935,2.5463405720267107
"Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)NCc1ccco1
",3.79512,0.856035721787,2.492188344877869
"C[C@H]([NH2+]C[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccs1
",2.6295,0.925923548855,3.8997141641023654
"CCc1onc(C)c1NC(=O)[C@H]1C[C@@H]1c1ccccc1OC
",3.29622,0.904001568369,3.153165193746488
"CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1nc2ccccc2o1
",3.9962,0.8199748324439999,2.8627354224206893
"Cc1[nH]ncc1CCCNC(=O)N[C@H](C)c1ccc(Br)cc1
",3.47362,0.6713819517990001,2.6521698524237336
"CCC[C@@H]1CN(C(=O)CCc2nc(-c3ccncc3)no2)CCO1
",2.0917,0.809875782302,2.848179391392895
"C[C@H](NCCC[NH+]1CCN(c2ccccc2F)CC1)c1nccs1
",1.7280000000000002,0.7527725800139999,3.9419820287555303
"C[C@@]1(C(=O)Nc2ccc(C#N)cc2)CCCO1
",2.06588,0.8492228901189999,2.7842379219906843
"CC(=O)Nc1cccc(C(=O)[C@@H](C#N)c2ccc(F)cn2)c1
",2.66918,0.875959218362,2.764124536555043
"Cc1cccc(N2CCN(C(=O)Nc3cccnc3C)CC2)c1
",3.05254,0.916550026765,1.98550201073607
"CO[C@@H](CNC(=O)CC[C@@H]1CCCO1)c1ccc(F)cc1
",2.5886,0.838686803135,2.9127799731209314
"O=C([C@@H]1CCCS1)N1CCc2cc(Br)sc2C1
",3.2909,0.7730468494089999,3.4391376276421752
"Cc1cccc2nc(NCCc3ccc(Cl)cc3Cl)nn12
",3.99912,0.761800246943,2.3376274665860173
"CCc1c(C(=O)Nc2ccc(Cl)c(C(=O)NC)c2)cnn1-c1ccc(F)cc1
",3.8391,0.6613981976860001,2.1459862428875134
"C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
",4.3407,0.558092813708,2.8715368532103227
"CC[C@@H](C[C@H](C)CC)[NH2+]CC1CCCC1
",2.9548,0.661756751257,4.313757053910262
"CS[C@@H]1CC[C@H](NC(=O)c2nn(-c3ccccc3C)c3c2CCC3)C1
",3.68332,0.885037981094,3.2844729734807903
"CCOC(=O)N1C2=C(CCC2)S[C@H]1NC(=S)Nc1ccc(OC)cc1
",3.866,0.745515240264,3.3229371890028268
"Cc1nnc(-c2ccc(C(=O)NCC(C)(C)c3ccncc3)cc2)o1
",3.14762,0.763321165195,2.2963476608787
"CC1(C)[C@@H]2CC[C@@]1(C(=O)NNC(=O)c1ccc(Br)cc1)c1nc(C#N)c(C#N)nc12
",2.59866,0.654074808334,4.409218156095329
"Cc1cc(N2CCC(C)CC2)n2nc(C[NH+]3CCC[C@H](C)C3)nc2n1
",1.48382,0.926221249116,4.440319127326945
"Cc1nn2ccccc2c1C(=O)NCCNC(=O)NCc1ccccc1
",1.87192,0.596403275398,2.18218025869443
"CC(C)NC(=O)Cn1cc(CN2C[C@H]3CCC[NH+]3C[C@H]2C)c2ccccc21
",1.4173,0.845667084194,4.3732809548255895
"C[C@H](C[NH+](C)CC(C)(C)S(C)(=O)=O)c1cccc(Br)c1
",1.8905,0.843675998364,4.252832207251799
"O=[N+]([O-])c1ccc2c(c1)CN(CCc1ccccn1)CC2
",2.5906,0.63731020936,2.145816886510353
"C[NH2+][C@@H]1[C@@H](Oc2ccc3ccccc3c2)CCCC1(C)C
",3.3591,0.901301859927,3.6507245885055486
"CCCCCC(=O)N[C@H]1CC[C@H](SC)C1
",2.967,0.702640628686,3.0648834275366355
"CC(C)(C)c1ncc(CN2CCOCC23CCC3)s1
",3.1955,0.819326366204,3.5356300986238467
"Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)c(C)c1
",3.5354400000000004,0.643640353865,2.0778173604852177
"Cc1cnc(N2C[C@H]3[C@@H](C2)C3(C)C)c([N+](=O)[O-])c1
",2.39042,0.594684871139,3.593888183704225
"COc1cccc(NC(=O)/C(C#N)=C\c2ccc(O[C@@H](C)C(=O)[O-])cc2)c1
",1.75808,0.595418051793,2.879876417372764
"CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)CC(C)(C)O
",-0.1277,0.694608042685,4.286824502677711
"C[C@@H](NS(C)(=O)=O)C(=O)NC[C@H]1CCC(C)(C)c2ccccc21
",1.8955,0.866129373037,3.2596706914194216
"CC(=O)c1ccc(NC(=O)CCN2CCc3cc(F)ccc3C2)cc1
",3.4152,0.831517187007,1.9621385601203047
"CCc1nnc([C@H](C)[NH+]2CCC[C@@H]2c2cccc(N(C)C)c2)o1
",2.1790000000000003,0.921426824554,4.593751121913142
"O=C(Cc1ccc(F)c(F)c1)NCCN1CC[NH2+]CC1
",-0.4975,0.7961212239759999,3.09514332575581
"CCNC(=O)CNc1cc(C)c([N+](=O)[O-])cn1
",0.8462200000000001,0.59421183693,2.366829792542898
"COc1ccccc1NC(=O)[C@H]1N=NC=C1Cl
",2.5483,0.895599670507,3.2100677296829914
"O=C(CCn1c(=O)oc2ccccc21)N[C@H]1CCc2c(O)cccc21
",2.4939,0.764537375222,2.7730504609421547
"COc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2Cl)cc1
",2.6460000000000004,0.7282815581219999,1.999139697715103
"CCc1nn(C)c(OC)c1CNC(=O)N[C@H]1CCC[C@@H]([S@@](=O)CC)C1
",1.8701,0.772152569647,3.9785142342026503
"COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2ccccn2)(c2ccccc2Cl)C1=O
",3.522,0.566105381681,3.3728100822112674
"N#C[C@@H]1CN(Cc2ccn(C3CCCCC3)n2)CCO1
",2.11268,0.8501625791930001,3.291170887171293
"Cc1nc(C(=O)N2[C@@H](C)[C@H](c3ccccc3)OC[C@H]2C)ccc1C#N
",3.2524,0.831098350303,3.610466608784592
"O[C@H](Cc1nc2ccccc2n1C1CC1)C(F)(F)F
",2.8369,0.924402845607,2.8483029020178403
"CC1(C)CNC(=O)c2nc(CCn3nnc4ccccc43)[nH]c2C1
",1.7092,0.773492000651,2.9122562153612552
"Cc1ccc(-c2nc(NC(=O)c3cccs3)sc2C)cc1Cl
",5.39414,0.666639109893,2.1355528857227366
"CC[C@H](C)N1C(N)=[NH+]C[C@H]1c1cccc(C(F)(F)F)c1
",1.2559,0.888532071007,4.0358426609007125
"COc1ccccc1-c1ccc(NC(=O)C[C@@]2(C)C(=O)N=C3C=CC=CN32)cc1
",3.7737,0.8225690066369999,3.2008313844702414
"Cc1ccc(C(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)cc1F
",0.50942,0.884849087298,2.7263021491041104
"C[C@@H]1C[C@@H]1c1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)o1
",4.7468,0.416604941795,3.130026458208291
"CCC[C@H]1C[NH2+]CC[C@@H]1c1cnn(-c2ccccc2)c1
",2.3393,0.909964932927,4.019041704794673
"COc1ccc(CS(=O)(=O)CCOC(C)C)cc1Br
",2.7975,0.75337760934,2.270592834927232
"C[C@@H](NC(=O)[C@@H](C)[NH+](C)C[C@@H]1CCCO1)c1ccc2c(c1)OCCO2
",0.7172,0.808140882729,4.1909104621153555
"Cc1cc2oc(=O)cc(COc3ccccc3C#N)c2cc1Cl
",4.2055,0.649926991463,2.200400838062592
"CCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(C)cc1)C2=O
",2.50202,0.7939901216490001,2.676569441310312
"CN(c1ccccc1C(N)=O)S(=O)(=O)c1cc(Cl)ccc1Cl
",2.9174,0.903659195391,2.080481114683497
"Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2cnn(C)c2)CC1
",0.8449399999999999,0.8136049982060001,2.479092275861431
"C[C@@H](Oc1ccc(F)cc1F)C(=O)NCc1ccc(C(=O)[O-])cc1
",1.412,0.875359301821,2.7026400707135725
"O=C1Nc2cccc(Cl)c2N[C@@H]1Cc1ccc(O)cc1
",3.0209,0.787294740859,2.8061354655010806
"O=C(CS[C@H]1NN=C(c2cccs2)N1C1CC1)C1=CC(C(=O)N2CCCC2)=NC1
",2.0666,0.721214269301,4.105798761671354
"Cc1noc(C)c1CCCNC(=O)N1CCCC[C@H]1CN1CCCC1=O
",2.41054,0.7885374611820001,3.004648776599235
"Clc1ccc2c(c1)CC[C@H]2NCc1nc2c(s1)CCC2
",4.0623,0.89070496123,2.928939074915752
"Cc1cc(F)c([C@H](C)C(=O)[O-])cc1F
",1.1266200000000002,0.725008957642,3.3778644258422648
"OC1(C#Cc2ccccn2)C2CC3CC(C2)CC1C3
",2.6203,0.718769580598,4.1383631802974685
"C[NH+](CCC(=O)NCc1ccco1)Cc1cnc2ccccc2c1
",1.5490000000000002,0.6995506060510001,3.472296754030257
"COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C(C)=O)CC1
",1.8455,0.836229632491,2.063664294374634
"C[C@H]1C[C@@H]1NC(=O)c1c[nH]nc1-c1cccc(OC(F)F)c1
",2.8163,0.886446537879,3.4421381588036417
"CSc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)C[NH+](C)C)c1
",1.2172,0.454038316264,3.3342257444546606
"Cc1ccc(O[C@H](C)C(=O)c2c(C)c(C#N)c(=O)n(C3CCCC3)c2[O-])cc1C
",3.48414,0.7088389252320001,3.3269520235992984
"COc1cc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)cc([N+](=O)[O-])c1[O-]
",0.9671,0.475837827832,3.29048935664402
"O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1csc2c1CCCC2
",4.1731,0.5962781107949999,2.5686245663867386
"COc1ccc(CNC(=O)c2cn(C)nc2OC)cc1
",1.3673,0.904313338894,1.945875685501328
"O[C@H](c1ccc(Br)c2ccccc12)[C@@H]1CCCOC1
",4.0623,0.870495112545,2.9793804710384557
"CCOc1ccc(CCN2CC(=O)N3CCC[C@@H](c4cc(O)ccc4O)[C@H]3C2=O)cc1
",2.656,0.6935708881460001,3.2966212451023513
"COc1cc2c(cc1Cl)[C@H](C)[C@H](CC(=O)N=c1[nH]c3ccccc3[nH]1)C(=O)O2
",3.3143,0.511992745967,3.8626615117623313
"CCCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccccn2)C1=O
",1.155,0.590069665173,2.697065199662424
"Cc1cc(C)c(C#N)c(NC[C@H](CC(C)C)C(=O)[O-])n1
",1.39422,0.855399033028,3.4358925963543374
"Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(C(C)(C)C)cs1
",4.35192,0.810631948893,2.741751259524761
"CC(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)[C@@H](C)Oc3ccc(C)cc3)[nH]c2=O)C1
",2.11392,0.814307919086,3.356081143824317
"CCNC(=O)NC(=O)[C@H](C)[NH2+]CC1CCC1
",-0.4159,0.620346804841,3.848729184908121
"C[C@@H]1[NH2+]CCC[C@H]1C(=O)N1CCC(C)(C)C1
",0.6068,0.710229178661,4.495586995869263
"Cc1ccc(CNC(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)cc1
",4.195119999999998,0.838002455122,2.000488505949121
"Oc1ccc(-n2nnnc2SCc2ccc(Br)cc2F)cc1
",3.5618,0.683664723002,2.1934574231208224
"CCCOc1ncnc(NCC[C@H]2CCC[C@H](C)C2)c1N
",3.4759,0.787048797347,3.21879381927478
"Cc1cccc(NC2CCN(C(=O)[C@@H](C)CCc3ccccc3F)CC2)[nH+]1
",3.62002,0.822504322959,3.5490552065835548
"CC[C@@H]([NH3+])Cc1cc(F)c(O[C@@H](C)COC)c(F)c1
",1.9415,0.830379865413,3.8729100473445017
"CCN(C(=O)CC[C@H]1CCCO1)c1ccc(C)cc1C
",3.61554,0.8002033878929999,2.64675513004706
"CCc1cc(CNC(=O)CCN2C(=O)COc3ccccc32)on1
",1.6689,0.878399260661,2.3708435063311555
"COc1cc(Br)c(NC(=O)CSc2cccc3cccnc23)c(Br)c1
",5.4992,0.474734912197,2.3038460357432733
"Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1C1CCCCC1
",4.0827,0.773044447607,2.721691396141855
"Cc1ccccc1OCC(=O)N1CC[C@@H](CNC(=O)OC(C)(C)C)C1
",2.74702,0.883643743108,2.5050232034170734
"C[C@H](Sc1ccccc1Cl)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1
",5.0171,0.645299081367,2.8010958421524244
"O=C(CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)Nc1cccc(F)c1
",1.4479,0.891234650428,3.8842584226519574
"Cc1c(C(=O)Nc2cc(C#N)cn2C(C)(C)C)cnn1-c1ccccn1
",3.2562,0.773855130104,2.766129489463662
"COc1ccc(OCC[NH+]2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
",0.8333,0.640260868773,4.183055576542347
"CCSc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cn1
",3.4235,0.469890037904,2.1694088853998683
"C[NH2+]Cc1cc(Cl)cc(Cl)c1OC/C(Cl)=C/Cl
",3.3844,0.8680101754200001,3.798230126991058
"O=C1C[C@@H](C(=O)N(Cc2ccccc2F)C2CC2)CN1Cc1ccccn1
",2.7604,0.7845468276719999,2.738697364425711
"O=S1(=O)CC[C@@H](C(CO)(CO)Cc2cscn2)C1
",0.0913,0.824341069945,4.030173266142041
"CO[C@H]1CCCN(C(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)C1
",3.3717,0.891673793478,3.514803779336088
"CCOC(=O)N1CCc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C1
",2.511,0.7182936162350001,3.0557195470964644
"CCn1c2ccccc2c2cc(NC(=O)CCOC3CCOCC3)ccc21
",4.3386,0.676514059672,2.2478167115945933
"O=C(NNC(=O)[C@@H]1CCCO1)c1cccc2c3c([nH]c12)CCCC3
",1.9867,0.741589931785,2.9245982924917944
"Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)NCC(C)C)C2)nn1
",3.44062,0.8766885378929999,2.6093597953102527
"CCOC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2
",3.9087,0.5924949813620001,2.9281056274174717
"Cc1ncsc1Cc1nc2c([nH]1)CC(C)(C)CNC2=O
",2.0775200000000003,0.893105406085,3.3292053558309984
"O=C(NCC(F)(F)F)N1CCC[C@@H](c2nncn2C2CC2)C1
",2.0643,0.93215767725,3.1673290762776167
"Cc1ccc2nc(CCCl)n(Cc3nncn3C)c2c1
",2.30282,0.6937086110699999,2.5496728804116806
"CC(C)NC(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ccc(Cl)s1
",3.1611,0.869354766427,3.0193658637216734
"CNC(=O)[C@H](C)CN(C)C(=O)c1nc(N2CCCC2)ncc1Cl
",1.1843,0.8820640242030001,3.0012230636734127
"CC(C)CC[C@@H](C)[C@@](C)(O)C(=O)[O-]
",0.5596,0.696978586326,3.9586350450052814
"COC[C@H](O)C[NH+]1CCC(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1
",0.0326,0.475368860108,4.026904139871919
"O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Br
",4.0559,0.612834381444,3.5491749269065465
"COc1cc(CN2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc(OC)c1OC
",5.070119999999998,0.323545182432,2.613277348447617
"CC(C)c1noc(OCCCc2cnn(C)c2)n1
",1.9381,0.737069118187,2.724363842281509
"C=C(C)C[NH+]1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1
",1.9414,0.799331303509,3.5875852649945035
"CS[C@H](C)c1cccc(NC(=O)[C@H]2CSC(=O)N2)c1
",2.8741,0.8898211400689999,3.3703915806835267
"CC(C)CCCNC(=O)N[C@H]1CCCc2ccccc21
",3.7994,0.763921582412,2.439882833922132
"O=C(NCCSc1ccc(Br)cc1)C1CCN(C(=O)c2ccco2)CC1
",3.8028,0.5350142067970001,2.169783335617506
"Cc1c(Cl)ccc2sc(NCCN3CCOCC3)nc12
",3.00222,0.931854414903,2.286721100431224
"O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[NH+]12
",2.3965,0.475143712642,4.426247015809214
"CCOC(=O)N1CCC([NH2+]CC[NH+]2CCCC[C@@H]2CC)CC1
",0.0181,0.746820569672,5.134370369216179
"Cn1cccc1CN1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
",3.3518,0.920251585383,3.1987468468164435
"Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)CNc1ccccc1
",2.52312,0.613675737216,2.054503951002122
"CO[C@@]1(C)C[C@@H](NC(=O)Cc2cccc(OCc3cccnc3)c2)C1(C)C
",3.5229,0.793481196641,3.3222268489397404
"CCC[C@]1(C(=O)[O-])CCCN(C(=O)[C@H](C[NH3+])CC(C)C)C1
",0.0494,0.740061914501,4.253395577516537
"CCc1c(C(=O)[O-])nnn1-c1ccc(Br)c(C)c1
",1.26412,0.8656915712790001,2.848610716415777
"Cc1cc([N+](=O)[O-])ccc1NCc1ccc(Cn2ccnc2)cc1
",3.76012,0.537530925878,2.102330462852894
"CCc1ccc(CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1
",2.9445,0.8723326162899999,1.8165570317509316
"O=C(Nc1ccc(Cl)cc1)OC1CC[NH2+]CC1
",1.6143,0.851101165212,3.15737207634605
"O=C(CCSc1nncs1)Nc1ccc(Br)cc1F
",3.5606,0.8068661791830001,2.3356617640373383
"Cc1ccc2nc([C@@H](C)Cl)n(Cc3cc(C)no3)c2c1
",3.98924,0.660852552896,2.8671908443327747
"CNC(=O)c1ccc(NC(=O)NCc2cc(F)cc(OC)c2)c(Cl)c1
",3.169,0.750245680395,2.0047341793204563
"Cc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1
",1.91202,0.891097555887,1.647573216260069
"CCCC1([NH3+])CN(C(=O)C[C@@H]2CCCCO2)C1
",0.5686,0.797024122176,3.665896985002141
"COc1ccc([C@@H]2CC(=O)N3CCCC[C@H]23)cc1OC
",2.5722,0.8488016548019999,2.8718683019263547
"COc1cc(C[NH2+]C2CCCC2)cc2c1OCCO2
",1.4724,0.904296238244,3.3598799874805616
"CN(Cc1nccn1C(F)F)C(=O)Nc1cnn(C[C@H]2CCCO2)c1
",2.3176,0.864853097359,3.2716401142465976
"O=C(Nc1cccc(Nc2ccccc2)c1)c1cnc([C@@H]2CCCO2)s1
",4.9905,0.640485584573,2.722477015927474
"CN(Cc1cccc(C#N)c1)C(=O)C[C@@H]1CCCCO1
",2.47588,0.84509519616,2.635912793436301
"CC[C@@H]1CCCC[NH+]1CCN/C(N)=[NH+]/C1CC1
",-2.0189,0.351819590044,5.900250819144706
"CCCCCN(C(=O)N1CCC(CC(=O)[O-])CC1)C(C)C
",1.859,0.678150090616,2.7360751993795382
"Cc1[nH+]ccn1CCNC(=O)CN(C)c1nc2ccccc2s1
",1.47292,0.751696320527,3.2241915212255816
"CCNC(=O)N(C1CC1)[C@@H](C)c1ccco1
",2.5345,0.8490183655560001,2.9573952525613976
"C[C@@H](Sc1ccccn1)C(=O)NCC[NH+]1CCCCCC1
",1.1373,0.7847386505949999,3.979089188198944
"Fc1cccc(/N=C(\[S-])Nc2ccc(Br)cc2)c1
",4.2347,0.4873162908120001,2.701208186172911
"Cc1c(N=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
",-0.07708,0.827044927129,2.6978111256683395
"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])CO[C@@H]2CCCC[C@H]2C)s1
",1.80274,0.603465338425,4.022787402183212
"Cc1cc(C[NH2+]Cc2c(C)nn(C)c2C)cc(C)c1F
",2.05648,0.915188748178,3.4272414364170785
"Cc1cc(C[NH+](CCc2ccc(F)cc2)Cc2cc(C)on2)no1
",2.24634,0.7234887182269999,3.4020087237224597
"CCc1cnc(CSc2nnnn2C2CCCC2)o1
",2.6309,0.781027841164,2.669884108359682
"Cc1nn(C)c(C)c1/C=C(\C(=O)c1ccc(Cl)cc1Cl)n1cncn1
",3.81624,0.497250808409,2.8719027411933653
"O=c1[nH]c2cc(Cl)c(S(=O)(=O)NCCC3CCCCC3)cc2o1
",3.0232,0.849445398108,2.5346256901335984
"CN(Cc1cccc(Cl)c1)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
",3.3896,0.766260209006,2.4739294418799016
"COC(=O)c1ccsc1NC(=O)C(=O)N1CCCC1
",1.0956,0.659254322481,2.2214840668917173
"C[C@H](CCN1CCOCC1)NC(=O)c1ccc2c(c1)COCO2
",1.3937,0.897765154862,2.744244451241069
"CCS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2ccc(C)c(F)c2)cc1
",4.38512,0.551141053545,3.1203768599340744
"O=C(C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)NC[C@H]1COc2ccccc2O1
",1.0376,0.869076131734,4.404088497897616
"CN1CCN(C(=O)c2cn(CCNC(=O)c3ccc(C(C)(C)C)cc3)nn2)CC1
",1.3932,0.8317251427399999,2.2763042377605416
"Cc1ccc(NC(=O)N2CCC[C@H](OCc3ccccc3)C2)cc1
",4.20812,0.878888327344,2.253311039744542
"Cc1ccc([C@@H]2C[C@H](C)CCN2C(=O)Cc2ccc[nH]2)o1
",3.45842,0.91893167947,3.5158215115824705
"C[C@@](O)(CNC(=O)c1ccccc1C(=O)c1cccs1)c1ccco1
",3.2096,0.655510991165,2.9718045779519056
"CCc1nn(-c2ccccc2)c(NC(=O)[C@H](CC)n2cccn2)c1C
",3.52942,0.730783468871,3.0237101034123617
"COc1ccc(NC(=O)NC[C@@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)c(C)c1
",1.34342,0.626839475125,3.9856695662142014
"O=C(/C=C/c1cccnc1)NCC(=O)OCc1ccccc1
",1.9544,0.6569490040020001,1.9730555687252185
"C[NH2+][C@@H](C)c1cccc(OCC[C@H]2CCC[NH+]2C)c1
",0.3868,0.781474699292,5.140347393055542
"CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)[C@H]1CC(Cc2cccc(F)c2)=NO1
",3.4965,0.611078631631,3.0840076939974423
"CCc1nc(CC(=O)N2CCc3c(sc(N)c3C#N)C2)cs1
",2.34828,0.935937672256,2.7610260867152916
"Cc1oc(C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N(C)C
",2.11052,0.841607404116,2.1794782345122954
"Cc1cc(C(=O)NCC(C)(C)[NH+](C)C)ccc1[N+](=O)[O-]
",0.55612,0.622680281319,3.080978813142916
"COc1ccccc1[C@H]1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1
",3.6854,0.786585872158,2.603000680722376
"C[C@H]1CCC[NH+](CCOCC[NH3+])CC1
",-1.0502,0.577195220333,5.7269684768424405
"C[NH2+][C@@H](C)c1ccc(N(C)CC(C)C)c(F)c1
",2.1721,0.8372294402480001,3.7065419604522223
"O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1-c1nc(-c2ccccc2F)no1
",4.7032,0.364202805162,2.1296747483016962
"O=C(NCC[NH2+][C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1
",1.1684,0.775701862247,4.598632317172878
"Cc1c(NC(=O)COC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
",2.34792,0.6482720106759999,2.1134700497263523
"COc1ccc(C(=O)N2CCCC[C@@H]2C[NH+](C)C)c(O)c1
",0.54,0.8685090796889999,3.4181618107149236
"O=C1C[C@H](C(=O)N2CCC(c3[nH+]ccn3CC3CC3)CC2)C2(CCCC2)O1
",2.2941,0.7632404015819999,4.529327961664904
"C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1
",5.5177,0.441580280337,3.1733228185289235
"C[C@@H](c1cccnc1)N(C)C(=O)NC1CCN(S(=O)(=O)C2CC2)CC1
",1.7406,0.866959789182,2.9970272167949985
"C[C@H](NC(=O)Cn1ncc(=O)c2ccccc21)c1cccc(C#N)c1
",2.14558,0.795528615845,2.6622260297395552
"CN(CC(C)(C)O)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
",3.1735,0.7699461686319999,2.0236231425311573
"CCOc1ccc(C(=O)N[C@@H](c2ccc(OC)cc2)C2CCOCC2)cn1
",3.3866,0.793202032727,2.691449151100576
"CCc1cccc2c(CC(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)c[nH]c12
",1.5508,0.8908785505419999,5.027141954035893
"COc1ccc(F)c(NC(=O)C(=O)N(C)CCCc2ccccc2)c1
",2.864,0.813814020065,2.027445741671148
"O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1
",2.9077,0.340320877014,3.190946827572155
"Cn1c(=O)c2c3nc4cc(Cl)c(Cl)cc4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O
",3.3963,0.282343847498,2.6233230238170653
"COc1ccc(/C=C/C(=O)Nc2cccc(I)c2)cc1OC
",3.9603,0.580376848157,1.9338635556979218
"O=c1c2ncsc2nnn1CCc1ccccc1
",1.4907,0.720767593366,2.4041033795477933
"CCn1cnnc1C1CCN(C(=O)CCc2ccc(OC)cc2)CC1
",2.6454,0.80679677877,2.2414781592535657
"N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])C[C@@H]2C=CCC2)cc1
",1.50318,0.472338571219,3.6773294814427935
"CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1
",3.2111,0.75377319841,3.834198668384911
"COc1cccc(N2C(=O)NC(=O)/C(=C\c3cc4ccccc4[nH]3)C2=O)c1
",2.8429,0.5503271347300001,2.3694760117880715
"COCCN(CC(=O)N(C)C)c1ccc2nnc(C)n2n1
",-0.02628,0.766030395695,2.735220808761083
"CCN(C(=O)NC[C@H]1COc2ccccc2O1)[C@@H](C)c1cccc(OC)c1
",3.6277,0.821762420948,3.0234556911501613
"COC(=O)c1cccc(OCc2noc(Cc3ccc(F)c(F)c3)n2)c1
",3.3042,0.617130650773,2.18867210900628
"CC(=O)N[C@H]1CCCN(C(=O)Nc2cccc3cnccc23)C1
",2.3672,0.894445036495,2.590456829907179
"Cc1cc(Cl)ccc1NC(=O)CNc1ccccc1C(=O)N1CCCCC1
",4.32512,0.7714992229150001,1.9029181696302293
"O=C(NCc1ccccc1CN1CCOCC1)c1cccnc1[S-]
",1.7496,0.8455497888619999,2.541898518275733
"COc1ccc2ccccc2c1CNc1ccc(C(=O)[O-])c(Cl)c1
",3.4774,0.755204312144,2.319116288152914
"CC1=Nc2ncnn2[C@H](c2ccccc2)[C@@H]1C(N)=O
",1.075,0.8821933650399999,3.241401450059435
"Cn1ncc2c1CCC[C@@H]2NC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
",3.2205,0.7214283489929999,3.2765627916446043
"COc1ccc(S(=O)(=O)NCCc2csc(-c3cccc(C)c3)n2)cc1F
",3.78722,0.628795922616,2.1788202938218277
"C[C@H](C(=O)N(CC[NH+](C)C)Cc1ccccc1)c1cccs1
",2.0249,0.834254975157,3.5615227060217483
"CC[C@H](OC(=O)[C@@H]1CCS(=O)(=O)C1)c1cccc(Br)c1
",2.8781,0.768073700901,3.201325364863417
"C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)NC(C)(C)C
",5.0368,0.6391319030179999,2.489068231914388
"CCc1ccccc1NC(=O)N(C)CC(=O)Nc1cc(F)cc(F)c1
",3.6296,0.845094417394,2.058094045541191
"Cc1cc(Cl)ccc1NC(=O)N[C@@H](C)CO
",2.15072,0.7633450084800001,2.2865642475199266
"C[C@H](CCC1CCCC1)[NH2+]C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1
",1.2595,0.684309154605,5.26532134535216
"COc1ccc2c(c1)c(CC(=O)NNC(=O)c1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1
",4.44302,0.384772921587,2.3244719905758253
"COc1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1OC
",2.7402,0.7692355496019999,1.9116059490693829
"Cc1cnc([C@@H](NC(=O)Cc2ccon2)C2CC2)s1
",2.24952,0.911898366442,3.4176238093156703
"CC1(C)CN(C(=O)C2CCN(C(=O)CCOc3ccccc3)CC2)C1(C)C
",3.3411,0.781804805573,2.5487493464534072
"COC(=O)[C@@H](C)S[C@H](C)c1nnnn1-c1ccccc1
",2.018,0.789095720345,3.1665202250032785
"Cc1cc(C)c2c(OCC(=O)O[C@@H](C)[C@@H]3CCCO3)nn(C)c2n1
",2.07464,0.783283931152,3.5177630372757966
"CCC[NH2+][C@]1(CO)CCC[C@H](Sc2ccc(OC)cc2)C1
",2.4344,0.812799922761,4.2181215115824715
"O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1ccc(F)cc1F
",1.7261,0.8011694435860001,2.320935352447412
"O=C1CCCN1CCNc1ncc(-c2ccc3c(c2)OCO3)c(-c2cccnc2)n1
",2.9686,0.670161193035,2.5619993568522794
"CC1=C(NC(=O)C(=O)NCCC2=c3ccccc3=[NH+]C2)[C@@H](C)N(Cc2ccccc2C)N1
",-0.8775799999999999,0.468324619486,4.197988566485203
"N#Cc1cc2c(nc1NCCCS(=O)(=O)Cc1ccccc1)CCCC2
",3.24908,0.7454360185269999,2.4696061048482765
"O=C1NCCN(C2CCSCC2)[C@@H]1c1ccccc1
",2.0551,0.901210660619,3.0245404759823376
"COc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)ns2)cc1OC
",3.9357,0.64039203311,2.3673223900227978
"O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)Nc1cccc(F)c1
",3.0096,0.884544921025,2.1120857451664907
"CC[C@@H](NC(=O)[C@@H]1SCCc2ccccc21)c1ccncc1
",3.6795,0.910687795684,3.3175054310293666
"CCC[NH+]1CC[C@H](CNC(=O)C(=O)Nc2cccc(-c3ncc(C)o3)c2)C1
",1.01952,0.670944631856,4.1882480987425685
"C=CCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CC)c2[O-])cc1
",1.9177,0.5961306346540001,2.8153899239594478
"C/C(=C/C(=O)Nc1cnn(CC[NH+](C)C)c1)C(C)(C)C
",0.9585,0.800330596669,3.759414779426271
"CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)c1cnccc1Cl
",0.4227,0.874290819435,4.510557252975305
"Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
",3.2843400000000003,0.57205022622,2.2627110949585205
"O=c1cc(CO)oc([C@@H](Nc2ccccc2Cl)c2ccccn2)c1O
",3.0876,0.6403694759,3.119993527030996
"COc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)oc3ccccc23)c1
",4.7952,0.431152649103,2.18955320978095
"C=C(C)Cn1c(=O)nc(N)c2c(-c3ccc(OC)cc3)csc21
",3.2919,0.73372975536,2.562222705666142
"Cc1cc([C@H]2CCCCC[NH+]2C[C@@H](C)Cc2ccc3c(c2)OCO3)on1
",3.09052,0.882303500789,4.417818627253794
"CCN(CC)C(=O)N1CC[C@@H](c2cc(OC)cc(OC)c2)C1
",2.9549,0.8317901015870001,2.647680652570175
"CCc1ncc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)cn1
",0.9247,0.833690456224,3.535516277890073
"CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C1C[C@H](C)O[C@H](C)C1
",2.4806,0.811759768069,3.2044424770431057
"CC[C@@H](C)[C@@H](NC(=O)CCn1ccc2ccc(Br)cc21)C(=O)[O-]
",2.0747,0.802868927183,3.3748878839043552
"COc1cccc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)c1
",4.1543,0.6625886609780001,2.157499551833723
"N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)/N=c2\[nH]c3ccccc3n2-c2ccccc2)CC1
",4.42218,0.391155949617,3.048389765486524
"NC(=O)NCCCCCC(=O)N1CCN(c2ccccc2Cl)CC1
",2.2173,0.7403591533589999,1.9928723967501991
"COC(=O)Nc1cccc(C(=O)NCC(C)(C)c2cccs2)c1
",3.634,0.855462167888,2.3172063595122943
"CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1
",4.1084,0.709754131368,2.421599868075328
"C[NH2+]C1CCC2(CC1)CN(C(=O)C[C@H]1C=CCC1)Cc1ccccc1O2
",2.6385,0.844638680388,4.4182613398044035
"CC(C)Oc1ccc([C@H](C)[NH2+]C2CCCCC2)cc1F
",3.57,0.855044228472,3.61727903114596
"COCCN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
",1.25292,0.7908751987379999,2.533554931805281
"C[C@H](Sc1ccccc1)C(=O)N1CCC2(CC1)NC(=O)NC2=O
",1.3678,0.6537223011509999,3.3097248497237945
"O=C(Nn1cnc2ccccc21)c1ccc(N2CCCCCC2)nc1
",3.1956,0.7864480946879999,2.2370048744302817
"Cc1cc(C)cc(CCNC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
",3.90364,0.816152882421,1.9065775102895688
"COc1cccc(C(=O)NNC(=O)[C@H](C)Oc2cccc(C)c2C)c1
",2.54054,0.81742778643,2.3433181866946637
"C[C@@H]1CCCCN1C(=O)CN1CCN([C@@H](C(=O)N2CCCCC2)c2ccccc2)CC1
",2.7588,0.72246660983,2.9636177485988533
"CC(=O)Nc1cccc2c1CCCN2[C@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
",4.9703,0.6692640837439999,3.1095460819022964
"O=C(c1cccc2c1N[C@H](c1ccc(O)cc1)[C@@H]1CC=C[C@@H]21)N1CCCC1
",4.4547,0.744297378034,3.3428378485647627
"CSC[C@@H](C)/C([O-])=N/S(=O)(=O)Cc1ccccc1C#N
",1.14598,0.587378683875,3.7404496355415664
"C/C=C(/C)C(=O)Nc1ccc(OC(F)F)cc1
",3.1927,0.8098040973749999,2.1313879865228302
"CCN(C(=O)NC1CC[NH+](C2CC2)CC1)C1CCCC1
",1.1702,0.806747010021,3.7562218682659294
"CC/[NH+]=C(/NCC1([O-])CCC1)N[C@H](C)c1cc2ccccc2o1
",0.4125,0.563778815248,4.164270062828104
"CC(=O)Oc1ccc2cc(-c3ccc4c(c3)OCO4)c(=O)oc2c1
",3.114,0.404207169438,2.2368548775686143
"CC[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1
",1.6853,0.625237780849,3.206605178295733
"COc1ccc(NC(=O)CS(=O)(=O)Cc2cn3ccccc3n2)cc1
",1.8964,0.730373910626,2.2975899143998277
"CC(C)n1nc(-c2ccccc2)cc1NC(=O)[C@H]1CCS(=O)(=O)C1
",2.5042,0.920138488607,2.8479808806499065
"COc1ccc(C(=O)N2CC(C(=O)N3CCN(c4ccccc4)CC3)C2)cn1
",1.511,0.812226840275,2.110546390816509
"CC[NH+]1CCC(N(C(=O)CSc2ccc(C#N)cc2)C2CC2)CC1
",1.70858,0.8057410287450001,3.5395020347592485
"CCc1cc(N2CCN(CC(=O)Nc3nncs3)CC2)nc(-c2ccncc2)n1
",1.7132,0.660740289202,2.5493854645076506
"CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1
",2.4965,0.678196939137,2.618646577120483
"COC(=O)/C(C#N)=C\c1ccc(C(=O)OC)cc1
",1.55318,0.462700077439,2.0057444683780994
"CC(C)[C@H](CNCc1c[nH]nc1-c1cccnc1)c1ccccc1
",4.0011,0.6671774144179999,3.1044875232610254
"COc1cc(Br)c(S(=O)(=O)N2CCCC[C@H]2C2OCCO2)cc1OC
",2.3824,0.706396109365,2.978862438964134
"C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN(C)Cc1cnn(Cc3ccccc3)c1)C2=O
",3.4575,0.7072146190440001,3.8088775834439415
"Cc1cccc(-c2noc(C)c2C(=O)NCCCc2ccccn2)c1
",3.71604,0.6776039693970001,2.1451146977151048
"C[NH2+][C@H](C)c1ccc(N2C[C@@H](C)[C@@H](C)C2)c(Br)c1
",2.7955,0.904005409826,4.301669605507241
"C[C@H]1CCCN(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)[C@H]1C
",2.0697,0.852873847589,3.6838268796739904
"O=C(NCc1ccc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)cc1)c1cccs1
",4.6645,0.600083542379,2.563153230978504
"CCOc1cc(CNC(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)ccc1OC
",4.1672,0.775395222069,2.6763935585295435
"CC(C)[C@@](C)(O)CNC(=O)/C=C/c1ccc2c(c1)CCO2
",2.1579,0.81946662767,3.1062127390968866
"CN1CCNC(=O)C12CC[NH+](Cc1cc(F)ccc1-n1cccn1)CC2
",-0.0095,0.8351392211959999,4.254599637306097
"Cc1ccc(CNC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)c(C)c1
",1.52664,0.881240912079,2.634451635101984
"Cc1c(N[C@H](C)c2ccc3c(c2)CCC(=O)N3)cc(C#N)cc1[N+](=O)[O-]
",3.8327,0.623215418453,3.0353075603830195
"CCS[C@@H]1N=C(CC(=O)NCC2=CC=C[C@@H]3N=CC=C23)CS1
",2.5928,0.8106099842290001,4.9516652867985975
"CN(Cc1cnn(C)c1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.2033,0.606661222622,2.314564789779782
"CC#CCC(=O)CSc1ccccc1Cl
",3.4146,0.578787920941,2.586683668254466
"COc1cc(CCNC(=O)c2ccccc2OC(F)F)ccc1C
",3.57752,0.820623943215,1.9032555364814063
"CC(C)CNC(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1
",2.6525,0.837167479657,2.018465349620554
"CCOc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
",0.8503200000000001,0.828410807528,2.7627932640980952
"CCc1cc(NC[C@H](O)c2ccc(O)cc2)n2nc(C)c(C)c2n1
",2.75964,0.6676977257760001,3.0383634294443933
"CS(=O)(=O)N1CCC(OC(=O)c2ccc(-n3cccn3)cc2)CC1
",1.4531,0.7884443335019999,2.24044569991762
"C[C@H]1CN(c2ccccc2NC(=O)N(C)CCOc2cccc(Cl)c2)C[C@H](C)O1
",4.4963,0.7188119546330001,2.979673337999857
"Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)c1
",3.3279400000000003,0.376007836432,2.948331693644125
"Cc1ccccc1CN=C=S
",2.59782,0.480634978732,2.5033665893989667
"Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1C
",4.09974,0.4260739493240001,3.772805841664054
"COc1ccccc1OCCNS(C)(=O)=O
",0.6232,0.760076746719,1.7280638599637186
"C[NH2+][C@@H](C)c1ccccc1Oc1cccc(I)c1
",3.3377,0.8224538815989999,3.2964768679519976
"O=S1(=O)N=C(N2CCC[NH+](C3CCOCC3)CC2)c2ccccc21
",-0.0949,0.79222951924,4.17841301776652
"O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc(Br)cc1
",5.0746,0.437421484945,2.07229985235497
"CC(C)[NH+]1CC[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2Cl)C1
",1.0741,0.825317893276,5.868086546611052
"C[C@H]1Oc2ccc(NC(=O)NC[C@@H]3Cc4ccccc4O3)cc2NC1=O
",2.5312,0.789805982947,3.0794903036908856
"CC(C)CCC[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
",2.857,0.8146179628720001,2.5436088488559707
"CC(C)(C)c1ccc(/C=C\C(=O)Nc2ccc3c(c2)OCCO3)cc1
",4.4072,0.808157242376,2.0742397518862847
"Cc1cc(C)cc(OCCN(C)C(=O)CSc2nncn2C)c1
",2.06144,0.7287562009630001,2.3579421768199875
"Cc1nc(-c2ccccc2)sc1[C@H](C)[NH2+]C[C@H](O)C1CCOCC1
",2.53042,0.842761426382,3.905737149989818
"O=C(NCCC1=c2ccccc2=[NH+]C1)C1=NN[C@@H]2N(CCN2c2ccccc2)C1=O
",-2.351,0.552442839851,4.250513991769436
"CSc1ccc(CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4)C3)o2)cc1
",3.4932,0.614299612074,2.830602607825199
"O[C@H](C[NH+]1CCC(O)(C(F)(F)F)CC1)c1ccccc1
",0.6921,0.7803638033670001,4.201105299877232
"CC(C)n1cc(NC(=O)Nc2cccnc2)cn1
",2.503,0.8711913715270001,2.1860443852679343
"C=CCn1c(CC)nnc1SCc1cccc(Br)c1
",4.0813,0.565504959355,2.2695591999347737
"Cc1noc2ncc(S(=O)(=O)NCC(C)(C)c3ccncc3)cc12
",2.1823200000000003,0.7625919505419999,2.7401811392368596
"Cc1cccc2c(=O)n(CC(=O)NCc3cccc(OC(F)F)c3)cnc12
",2.62272,0.7187196956380001,2.181882844429115
"CCc1nn(C)c(OC)c1C[NH2+][C@@H]1CCCOc2cc(C)ccc21
",2.2768200000000003,0.916722624974,3.897645829660508
"O=C(NCCC(=O)N1CCOC[C@H](CO)C1)c1ccccc1F
",0.4129,0.8400192549269999,2.570373258094376
"CCOc1ccc(-c2nnc([S-])n2CC(=O)NCc2ccco2)cc1
",2.1590000000000003,0.6549064746109999,2.6396127746381812
"C[C@H]1CCC2=C3C(=O)N=C(/C(C#N)=C/c4cccc(Cl)c4Cl)N=C3S[C@H]2C1
",5.4695800000000006,0.583139873622,4.310568954202898
"Cc1ccc(NC(=O)C(=O)NCc2cccc(OCC#N)c2)cc1Cl
",2.8057,0.799646415555,2.0741666207920275
"Cn1ncc2c1CCC[C@@H]2NC(=O)C1CCCCC1
",2.494,0.887843579977,2.7474619445138067
"C#CCN1CCN(C(=O)CNc2cc(NC(=O)C(C)(C)C)ccc2C)CC1
",2.16892,0.782523413421,2.4078496624617216
"Cc1nnc2ccc(N[C@H]3C[C@H]4CCCc5cccc3c54)nn12
",3.40952,0.772188349281,3.488250198060787
"Cc1ccc(CC(=O)NC[C@@H](CCO)c2ccccc2)cc1O
",2.52552,0.7343544038869999,2.5503495894553225
"Cn1c([C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)nc2ccc(F)cc21
",2.6695,0.8565474414390001,4.281689610946802
"C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NC[C@@H]1CCCO1
",-0.3565,0.716946587086,4.396845587086715
"O=S(=O)(/N=C(\[O-])C1(c2cccc(C(F)(F)F)c2)CC1)C1CCCC1
",2.7682,0.608872623507,3.2005875968894277
"Cc1cc(C(F)(F)F)cc(N)n1
",1.99102,0.659456757964,2.3605073182316603
"Cn1cc(C(=O)NCc2cccc(N3CCCCC3)c2)c2ccccc2c1=O
",3.4588,0.743536779779,2.0768913053464217
"Cn1c(Cl)cnc1CSc1nc2ccccc2s1
",3.9755,0.66116729152,2.431117496997832
"CC1=c2ccccc2=[NH+][C@@H]1C[NH+]1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1
",0.10092,0.639625297263,4.8085490475643855
"Cc1cnc(C(C)(C)NC(=O)Nc2cccc(C#N)c2)s1
",3.38,0.894111131783,2.615246272952064
"CCc1nnc(SCc2nonc2C)n1C
",1.36122,0.7583817819249999,2.7066346291944856
"CCOCCN(C)C(=O)N[C@@H](C)c1ccc2ccccc2c1
",3.5787,0.8081688452420001,2.472384244483287
"COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
",1.7336,0.758478327423,1.9211327369703548
"CCC(=O)N1N=C(C(=O)OC)C[C@@]1(O)C(C)(C)C
",0.8924,0.7554821739569999,3.395918162463113
"CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1
",2.96252,0.796255084658,2.339592089901432
"Cc1cc(=O)c(C(=O)N2Cc3cc(F)ccc3C[C@H]2C)c[nH]1
",2.40942,0.879198198175,3.08922314941759
"O=C(COc1ccccc1)Nc1ccc(NC(=O)c2cccs2)cc1O
",3.7235,0.5623346940380001,1.903638104848277
"COC[C@@H](C)n1c(SCc2ccccn2)nc2ccccc2c1=O
",3.2912,0.499829503301,2.6454964100264338
"O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21
",2.6521,0.8080741085969999,2.0049781592535645
"O=C([C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2ccccc2Cl)CC1
",2.8809,0.602342605806,2.930684453249828
"CN(Cc1ccco1)C(=O)CNc1c(F)cc(Br)cc1F
",3.3908,0.8728393292319999,2.4009101986815065
"CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1
",3.15538,0.751002027052,2.8616194763415153
"C[C@@]([NH3+])(c1cccc(F)c1)[C@H]1CCc2cccnc21
",2.4078,0.881658608558,3.6693450398030247
"CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C(N)=O)CC2)c1
",1.2899,0.657037411415,2.352225439867647
"C[C@H]1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O
",3.1398,0.8281137123219999,2.307887692221728
"C[C@@H](C#N)[C@H](O)c1cc(Br)c(Br)o1
",2.99768,0.904032579173,4.024078229394424
"COc1ccccc1[C@@H]1CCC[NH+]1C[C@H](O)Cn1cccn1
",0.6726,0.8393494145360001,4.4046335855639365
"CC[C@H]1CCCCN1C(=O)C[NH+](C)[C@@H]1CCC[C@@H]1SC
",1.5763,0.8409975249699999,4.712389647549001
"Cc1nnnn1-c1cccc(NC(=O)c2cc3cccc(Cl)c3o2)c1
",3.62262,0.59192363147,2.2986512361766422
"CCS[C@@H]1CC[C@@H](NC(=O)NC2(c3nccs3)CCCC2)C1
",3.8858,0.827781306889,3.7933220175678284
"C[C@H](NC(=O)Nc1cnn(C[C@@H]2CCCO2)c1)c1c(F)cccc1Cl
",3.7373,0.822281249717,3.1771270363193604
"Cc1ccccc1CCC[NH+]1CCSCC1
",1.55932,0.8387277791240001,3.747459113646204
"CC(C)(C)[C@@H](Cl)Cc1c(F)cccc1F
",4.1608,0.6459595341359999,2.809658674930377
"c1cc2c(cc1-c1nc3ncc4c(n3n1)CCCC4)OCCCO2
",2.8314,0.684502082058,2.614488573220788
"CC(C)C[NH+]1CCC[C@@H]1CN[C@H]1C[C@@H](C)[NH+](C)C1
",-1.0452,0.602646148829,6.479570695753883
"COC(=O)Cc1ccc(C[NH+]2CCC[C@H]2c2cccc3c2OCCO3)s1
",2.1548,0.8179470528939999,4.309763170087646
"O=C(NCc1nnc2n1CCC2)[C@H]1Cc2cc(Cl)ccc2O1
",1.4976,0.939848487522,2.906539889644577
"Cc1cccc([C@@H](C)SCc2nnc(C)n2C2CC2)c1
",4.22424,0.7915000767139999,2.9612902948822253
"NC(=O)C1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1
",0.1939,0.8130388908409999,2.174608625396221
"C[NH2+][C@]1(C(=O)OC)CCC[C@@H]1CCN1CCS(=O)CC1
",-0.6541,0.714914361083,4.636756763464816
"Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccc(Br)cc1)C(C)C
",4.15062,0.7762034325660001,2.1583246860981884
"C[C@@H](OC(=O)C1CCCC1)c1ccc(Cl)cc1
",4.1344,0.727330764784,2.305484075836837
"CCc1nn(C)c(OC)c1CNC(=O)NC[C@@H](O)c1ccncc1
",0.9189,0.709737911066,3.090104646436358
"Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)Oc2ccccc2C)c1
",2.78306,0.7844250728000001,2.3673591928981708
"C[NH+](C)Cc1cccc(CNC(=O)NC2(c3cccc(Cl)c3)CC2)c1
",2.4730000000000003,0.7289749374250001,3.0465305768359823
"CC(=O)c1cccc(NC(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)c1
",4.1943,0.7732230213060001,2.901688033069089
"Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
",2.85862,0.7625932917730001,2.006499987812047
"Nc1ccc2nc(N[C@@H]3CCc4ccccc4C3)oc2c1
",3.3794,0.69213700802,2.800218899788252
"CCc1nn(C)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
",1.4217,0.813564575112,3.8375844056041615
"COc1ccc(F)c(NC(=O)NCc2cccc(OC)c2O)c1
",2.8702,0.7851844852779999,1.92339361912768
"S=C(Nc1ccc(I)cc1)N1CCn2cccc2[C@H]1c1ccccc1
",4.8947,0.416572077592,2.768292136389995
"COc1ccc(CNC(=O)NC[C@H](c2cn(C)c3ccccc23)[NH+](C)C)cc1
",1.8719,0.5889582042279999,3.304745474394096
"Cn1c(CC(=O)NNC(=O)CCCc2c[nH]c3ccccc23)nc2ccccc21
",2.7674,0.440404787561,2.279619317125622
"C[C@@H](Sc1nnc(C2CC2)n1Cc1ccco1)c1c(F)cccc1F
",4.9283,0.559191441916,2.9634773840190785
"O=C(Nc1ccc(I)cc1Cl)c1ccc(F)cc1
",4.336,0.745167088933,1.69791604137653
"COC(=O)[C@@H](N)c1cnc(N)c2ncsc12
",0.4463,0.7512191173839999,3.4719277700439135
"Cc1nnc(N2CCN(Cc3ccc(C(C)C)cc3)CC2)s1
",3.29212,0.851351015881,2.048837642901041
"COc1cc(C)c(NC(=O)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1OC
",3.70692,0.734589090229,2.6197474796200715
"CCc1ccc(CNc2nc3nc(C)c(CC)c([O-])n3n2)cc1
",2.24322,0.783555240748,2.7931951575892193
"CCOc1ccccc1NC(=O)N[C@H]1CCCC[C@H]1[S@@](=O)CC
",3.2866,0.8219825418760001,3.3344562106705404
"COC(=O)C[C@@H]1Oc2ccccc2N(Cc2snnc2C(C)C)C1=O
",2.5188,0.760240861628,3.2423883730300678
"O=C(C[n+]1ccc2ccccc2c1)c1cccc(Br)c1
",3.7727,0.514098378308,2.2493603577256547
"COC(=O)[C@H](Nc1ccc(Cl)c(CSC)c1)c1cccc(C#N)c1
",4.40088,0.740378581832,2.8818254271481827
"C[C@H]1CC(=Cc2ccco2)[C@H](C)[NH+](C)C1
",1.606,0.745138955748,4.9534139859173605
"O=C(CSc1nnc2sc3ccccc3n12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",1.9948,0.368497423877,3.2000298514448327
"O=C(NCCCC(=O)N1CCCC1)c1cccc2nscc12
",2.4287,0.8615078156270001,2.3564360975713723
"O[C@H]1CCCN(c2ncc3c(n2)C[C@@H]2CC[C@H]3[NH+]2Cc2ccoc2)C1
",0.8754,0.880766487652,5.628853270544799
"COC(=O)[C@@H]1CN(C(=O)c2c(C)nn(CCCl)c2C)CCO1
",0.75274,0.61199318538,3.102780274259961
"O=C(CCCSc1ccccc1)N1CCOCC1
",2.4177,0.604712842475,1.892561144424425
"O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
",2.7208,0.587427108024,2.276079281606968
"CCN(CC(=O)O[C@@H]1CCC[C@H]1n1cccn1)c1ccccc1
",3.0464,0.760379833976,3.247949225547787
"Cc1cccc2sc([C@@H]3CC[C@H](C[NH3+])O3)nc12
",2.06672,0.8893477195049999,3.9710919298197433
"CC(=O)Nc1ccc(C)c(S(=O)(=O)NC(C)(C)c2ncc(C)s2)c1
",2.93194,0.842763311452,2.6485864097592504
"C[C@@H]1CCCCN1c1cc(C(=O)NCCNc2ncccn2)ccn1
",2.0923,0.7869368583040001,2.7897612617851473
"Cc1nsc(NC(=O)[C@]2([NH3+])CCC[C@@H](C)C2)c1C(=O)[O-]
",-0.055679999999999986,0.838569208863,4.588406763464816
"CC(=O)N[C@@H]1CCCN(C(=O)CNc2c(F)cc(Cl)cc2F)C1
",2.1572,0.8817496351240001,2.805286799937148
"COc1ccccc1-c1cc(C(=O)NCC2(c3cc(C)cc(C)c3)CCOCC2)[nH]n1
",4.18034,0.60385483034,2.6025640320380066
"O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(F)c(F)c1
",2.3653,0.6435193264360001,2.0561088239602507
"CCCC[C@H]([NH2+][C@H]1CCN(C(C)=O)C[C@@H]1CC)C(N)=O
",0.2409,0.719195075406,4.4388680910763085
"Cc1cc(C)n(-c2cncc(NCCCc3ccc(O)cc3)n2)n1
",3.02944,0.674498923485,2.401589994625469
"Cc1cc([C@H]2CCCC[C@H]2O)ccc1F
",3.15262,0.74091445031,2.7470548561080648
"Cc1nc(C)n(C[C@@H]2CCCCN2Cc2nc3c(F)cccc3[nH]2)n1
",2.96504,0.784100112848,3.12243507632677
"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(Br)cc1F
",2.3142,0.897083102755,2.9231913788494315
"COC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)CC1
",0.09482,0.646803556813,3.8880874248519715
"CCN(Cc1ccccn1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
",3.6424,0.5592875169100001,2.227513374425433
"O=C(NCc1cccs1)[C@H]1CC(=O)N(CC(F)(F)F)C1
",1.7751,0.928277920663,2.8015964886884195
"Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)/C=C/c3ccco3)nn12
",3.28062,0.386888527496,2.7052519891071083
"O=C(c1cn(Cc2ccccc2F)nn1)N1CCC(O)(c2ccccc2)CC1
",2.5893,0.753347139694,2.3355494250045417
"CC(C)(C)NC(=O)C(=O)N/N=C\c1ccc(Br)cc1
",1.8139,0.497751751955,2.1738299389996314
"O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1
",3.0857,0.507292540718,2.9180657301053565
"COc1ccccc1[C@@H]1CC[NH+]([C@@H]2CCN(c3sccc3C#N)C2=O)C1
",1.80608,0.901698527741,4.618134092840839
"COC(=O)[C@@H](Cc1ccccc1)Sc1nnnn1-c1cccc(C)c1C
",3.15554,0.484848163943,2.710283288033746
"Cc1nc(C)c(OCc2nc(CCc3ccccc3)no2)c(C)n1
",3.14906,0.683739766649,2.387653539775972
"C=CCN(CC(=O)[O-])C(=O)N1CC[NH+](C)C(C)(C)C1
",-2.0468,0.634647643322,4.922744322136183
"Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+][C@H](CO)C(C)C
",2.39032,0.872913153289,4.512746191032746
"O=C(NCC1CC[NH+](C2CCCC2)CC1)c1ccccc1Br
",2.4164,0.8433497332979999,3.4260536456482966
"Cc1ccc(NC(=O)COc2ccc(C=O)cc2)cc1Cl
",3.47842,0.8415424562649999,1.7559792136525092
"Nc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1
",-0.7539,0.289828097886,3.0302998164613686
"O=C1Nc2ccccc2[C@@]12CC[NH2+][C@H]2c1cc(F)ccc1F
",1.8631,0.8349957221170001,4.387378934641033
"O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc(Br)ccc1O
",4.3258,0.440561693928,2.3102341522904557
"CS(=O)(=O)c1cccc(OCc2nc(Cc3ccccc3)no2)c1
",2.6429,0.681191837525,2.057818088270956
"O=C(NCc1ccc(Cl)cc1Cl)c1cn2ccccc2n1
",3.5711,0.7822412039650001,2.1176305435090916
"Cc1nnc(-c2ccc(C(=O)N[C@H](Cc3ccccc3)C[NH+](C)C)cc2)o1
",1.53062,0.672336129551,3.2215181436464913
"COc1ncc(C#N)c(OC)n1
",0.36548,0.646699401516,2.592997505463781
"Cc1ccc(C(=O)NNC(=O)NCc2ncc(-c3ccccc3)o2)o1
",2.38722,0.632144089184,2.32093777463818
"Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)N4CCCC4)n3)n2)cc1C
",2.19444,0.6917603993829999,2.468050621585739
"COc1ccccc1[C@H](CC[NH2+][C@H]1C[C@@H](C)N(C)C[C@H]1C)c1ccco1
",3.1023,0.817427800448,4.398568414386299
"Cc1nc(NC[C@@H](C(C)C)N2CC[NH+](C)CC2)c2cc[nH]c2n1
",0.5331199999999999,0.7677745120630001,4.260471009573665
"CCc1ccc(CC)c(NC(=O)c2cc(S(=O)(=O)NC)oc2C)c1
",2.87322,0.831836320657,2.4627857033983016
"CN(C)C(=O)CNC(=O)[C@]1(C)Oc2ccc(Cl)cc2NC1=O
",0.634,0.8127191238,2.949263194729322
"C[C@H]1CCCC[NH+]1CCCCNC(=O)c1cccn1C
",0.9924,0.7591466401520001,4.294655346460768
"CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3ccccc3C)C2=O)CC1
",1.4010200000000002,0.782853537994,2.6045573840190777
"COc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2
",3.25342,0.634289350993,3.0873293655628355
"Cc1cc(CO/N=C(/N)C(C)(C)NC(=O)c2cccc(Cl)c2)on1
",2.63382,0.471751592646,2.69787196482918
"O=c1oc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12
",4.3009,0.6450243638250001,2.118146564622206
"C[C@@H]1C[NH2+][C@@H]2[C@H](CCCC2(C)C)S1
",1.6324,0.6340150168800001,5.406072814924466
"CC(C)(C)OC(=O)NCc1cccc(NC(=O)NCc2ccoc2)c1
",3.626,0.7514861924259999,2.180123324088729
"O=C(Nc1nnc(Cc2ccccc2)s1)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",3.1161,0.690336185626,2.5431815349066
"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc2oc(C3CC3)nc2c1
",3.1684,0.82001544467,3.1304986506205523
"c1cc(-c2nc3c(c(NC[C@H]4CCCO4)n2)CC[NH2+]CC3)ccn1
",0.7915,0.882925295158,3.80664356721707
"CC(=O)Nc1ccc2nc(CN3CCC[C@H](N4CCOCC4)C3)ccc2c1
",2.4898,0.897662174521,2.7300672021828913
"CC[C@@H]1CCC[C@H](NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C1
",3.53419,0.783896097808,2.998603309342112
"C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)/C=C/c1cccnc1
",1.8488,0.652216171165,2.630490626040599
"Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)N1CCN(c2ccccc2)CC1
",3.94064,0.508855400043,2.3974421394182692
"C=CC[NH2+]CC(=O)Nc1ccccc1C(C)C
",1.4979,0.572908376747,3.180942522920753
"Cc1cn(-c2ncc(Br)s2)cn1
",2.39972,0.7709022266240001,2.9565180319960738
"NC(=O)c1c(F)cccc1NCCC(=O)[O-]
",-0.5235,0.7323284126549999,2.666982822396632
"C[C@@H](CN[C@H](C)c1nc2ccccc2n1C(F)F)[NH+](C)C1CC1
",2.1476,0.821544535768,4.360440420307056
"Cc1nc(NC(=O)CCC(=O)N[C@H](C)c2ccc3c(c2)CCCO3)sc1C
",3.68104,0.7706842367899999,2.782133283769527
"CC1CCC(N2C[C@@H](C(=O)Oc3ccc4c(c3)CCC(=O)N4)CC2=O)CC1
",2.9039,0.650197647293,2.9774050567334047
"O=C(NC[C@H](O)c1ccc(F)cc1F)Nc1ccc(F)c(F)c1F
",3.2372,0.578658785177,2.6761304311223952
"CN(CCc1ccccn1)Cc1cccc(C(F)(F)F)c1
",3.7749,0.809332035375,2.0004271927920136
"Cc1noc(C(F)(F)F)c1-c1nc(-c2ccccc2)no1
",3.71882,0.700209698924,2.419747401396968
"NS(=O)(=O)c1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)cc1
",1.7846,0.5916498215899999,1.9015592486548731
"Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3c(-c4ccccc4)noc3C)c2)c1
",5.53244,0.357130062406,2.100548575762492
"C[C@@H]1CCC[C@@H](NC(=O)N[C@@H](CCO)c2cccs2)C1
",3.0495,0.772868393302,3.3029454190115324
"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(\[O-])[C@H]2C[C@@H]2c2cccc(F)c2)c1
",2.6385,0.331735755517,3.574641584297603
"CCC[C@@](C)(NC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(=O)OC
",2.36482,0.49431284495,2.702744199989404
"Cc1nc2ccccc2n1CCCNc1ccc(S(=O)(=O)N2CCOCC2)cn1
",2.26282,0.596914974889,2.332928657784961
"CCOC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
",0.4581,0.5058017464810001,2.4548124500803947
"Cn1ccc(C(=O)N[C@H](CN2CCCC2=O)c2ccccc2)cc1=O
",1.4788,0.905627340933,2.7103969939865746
"Nc1cncc(-c2nc3ccc(F)cc3s2)c1
",3.0796,0.707719609444,2.2554477435360045
"CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1
",4.48916,0.313767194242,3.8646854103124886
"CC(C)[NH2+]Cc1nnnn1C[C@]1(C)CCCO1
",-0.28600000000000003,0.794550455815,4.544274460452223
"Clc1ccc(Cl)c(N/N=C/c2cccnc2)c1
",3.8344,0.655492928346,2.0684540229708546
"Cc1cc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)ccc1Br
",5.00142,0.50442210678,2.439540722021974
"NC(=O)c1ccc(CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)cc1
",2.4592,0.820177997343,3.0596945412391765
"N#CC(C#N)=C(N=C(c1ccccc1)c1ccccc1)C(F)(F)F
",4.38756,0.594233361633,2.7105214377443243
"CCC[C@@H](C)C(=O)NC[C@@H]1CCCc2ccccc21
",3.6589,0.8358411262800001,2.858255296213281
"O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(OCCc2ccccc2)cc1
",0.7345,0.737599435254,3.424354427643067
"COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1
",3.85212,0.60821231326,1.8837642032096105
"Cc1c(C[NH+](C)C(C2CC2)C2CC2)c(=O)n(-c2ccccc2)n1C
",1.68772,0.867422940738,3.812507902881405
"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2C1=Cc1ccc(-c2cccc(F)c2)o1
",5.09428,0.638368827151,2.8542153488716515
"CC(C)n1cnnc1SCc1nccn1Cc1ccccc1
",3.3961,0.64153553075,2.381367828340604
"COCCOCC(=O)N[C@H](C)c1ccccc1C
",1.83522,0.7571859674699999,2.316905573834349
"Cc1c(F)cccc1NC(=O)[C@H]1C[C@H]1c1cccc(F)c1F
",4.15452,0.871347512634,2.837789861199606
"C[C@H](C[NH+]1CCCC[C@@H]1CC(N)=O)c1cccc(Br)c1
",1.8654,0.850101349079,4.526078255911473
"NS(=O)(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])c3cccnc23)C1
",1.1525,0.611048706841,2.975497823579518
"COC(=O)c1oc(C[NH+](C[C@H]2CCCCO2)C(C)C)cc1C
",1.73702,0.819478452313,4.2582032281605136
"C[C@H](O)CN(C)C(=O)NCCCC[NH+]1CCCC1
",-0.5325,0.559287474965,4.436904035372812
"C/C(=C\c1ccc(C(F)(F)F)cc1)C[NH3+]
",2.3506,0.7863190696819999,2.8484611957269936
"COc1ccc(-c2noc(CN(C)C(=O)c3ccc(OC)c(OC)c3)n2)cc1
",3.0346,0.612739765369,2.028234029570161
"CON(C)C(=O)C[NH+](C)CCN1CCOCC1
",-2.1469,0.576499644422,4.101287819699359
"CC1CC[NH+]([C@H](CNC(=O)C(=O)Nc2ccc(F)c(C(N)=O)c2)C(C)C)CC1
",0.3187,0.5351568523100001,3.879299077120483
"CNC(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
",4.1984,0.459883018102,2.033561775431893
"O=C([O-])c1cc(-c2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1
",2.6441,0.641981256443,2.4576245305896265
"Cc1ccccc1Cc1noc(CN2CCC[C@@H](C[NH+]3CCCC[C@@H]3C)C2)n1
",2.63812,0.8302368255079999,4.221579540159917
"CCC1(CC)CN(c2ccc([C@@H](C)[NH3+])cc2)C1
",2.6159,0.84867735795,3.4510311912214537
"COc1c(Br)cc(/C=N\NC(=O)CNc2cccc(C)c2)cc1Br
",4.09082,0.490915249679,2.2486116788465065
"Cc1ccc(O[C@H](C)C(=O)NC[C@H](C)n2nc(C)c(C)c2C)cc1C
",3.5699,0.8509887606759999,3.0427768770399175
"C[C@H]1CN(C(=O)Cn2cnc3ccccc32)CCO1
",1.2836,0.825410267346,2.5978781682900287
"CCc1ccc(N2C[C@@H](C(=O)NCCc3ccc(F)cc3)CC2=O)cc1
",3.0999,0.8556690878200001,2.3350768431273017
"C[C@@H]1CCC[C@@](C#N)([C@]2(O)CCCCc3ccccc32)C1
",4.32068,0.747564610606,3.8139366853478105
"COc1ccc(-c2cs/c(=N\C(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)[nH]2)cc1
",3.1122,0.310158748472,2.9604470718044595
"Cc1nnc(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)s1
",3.42194,0.691143861426,2.676872390022796
"Cc1cc2c(cc1C)O[C@@H](C(=O)N1CCC[C@@H](CCC(N)=O)C1)C2
",2.11104,0.922408813273,3.14332790524365
"CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1
",4.5709,0.394529389304,2.294723458847153
"Cc1n[nH]c(SCC(=O)NC(C)(C)CC(C)(C)C)n1
",2.53622,0.813761594736,2.9047532512168246
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(F)cc1Br
",1.4985,0.8625147783580001,3.9803074680808734
"COC(=O)N(C)Cc1ccc(Nc2nc(C(C)C)ns2)cc1
",3.6033,0.8883949391920001,2.4453286535297583
"CCC(=O)Nc1cc2c(cc1OC)[C@H](c1cccc3nsnc13)CC(=O)N2
",3.5225,0.703438937352,3.1211281336564816
"COC(=O)C(C)(C)NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
",0.245,0.574758423433,3.8172121632960634
"O=C(C[S@@](=O)Cc1cn2ccccc2n1)N(Cc1ccccc1)C1CC1
",2.7742,0.641465452727,3.066481483459942
"COc1cc(CNc2ccc(F)c(C)c2)cc([N+](=O)[O-])c1O
",3.3686199999999995,0.6407782332,2.1232872033406025
"COc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OCC(N)=O
",3.1128,0.661497680898,2.110394874079045
"CCOc1cc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)ccc1O
",1.7204,0.8006835370280001,4.2842951468862704
"O=C(Nc1[nH+]ccs1)NP(=O)([O-])[O-]
",-1.4876,0.627194197915,5.368260409349485
"CCS[C@H]1CCCCN(C(=O)N[C@H](C)CCCO)C1
",2.4646,0.7887223803039999,3.2920589246603047
"FC(F)(F)c1cccnc1CNc1cnn(C[C@H]2CCCO2)c1
",3.088,0.905989482107,3.0635694173197674
"COc1cccc([C@H]2C[C@H]2C(=O)NCC2(C)Cc3ccccc3C2)c1
",3.72,0.878664720136,3.146547973480791
"Cc1cccc(C)c1NC(=O)CNc1cccc(C(=O)N2CCSCC2)c1C
",3.85146,0.778992532638,2.233109784195282
"Cc1ccc(S(=O)(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cccs2)cc1Cl
",3.62172,0.6631186519,2.8287532191323166
"O=C(CCn1c(=O)oc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
",2.5114,0.432442937578,2.5791062101624203
"Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(O)CC2)c(C)c1
",0.95514,0.84780064397,2.134922190556251
"C=CCN1C(=S)OC(=C2C=Cc3cc(C)ccc3N2CC)C1=S
",4.19022,0.445257103298,3.3482255902815266
"Cn1nnnc1SC[C@@H](O)COCCO
",-1.328,0.471047249153,3.0755010248881103
"Cc1nc(Br)ccc1NS(=O)(=O)Cc1cccc(F)c1
",3.23352,0.839676507358,2.3312413897970323
"C[C@H]1CN(C(=O)Nc2cccc(-c3nc(C4CC4)n[nH]3)c2)C[C@H](C)O1
",2.9902,0.8897441453120001,3.2353120850734234
"CC[C@H](NC(=O)CCCn1ccnn1)c1nccs1
",1.7823,0.8442722507870001,3.09207760884947
"O=C(NCC1(c2ccccc2)CCCCCC1)NNC(=O)[C@H]1CCCO1
",2.7880000000000003,0.567766187982,2.8868224389255293
"CCC[C@H](CCO)CNC(=O)c1occc1Br
",2.5706,0.811754130505,3.144680618390029
"NC(=O)c1ccc(NC(=O)NNc2ccccc2F)cn1
",1.4682,0.645137430284,2.1742175448128744
"Cc1n[nH]c2ncc(NC(=O)NC[C@@H](C)COCc3ccccc3)cc12
",3.24072,0.598241545398,2.9037965603830203
"COc1ccccc1[C@@H]1CCCN1C(=O)NCc1ccc(N2CCOCC2)cc1
",3.5785,0.820212704945,2.5348461824858326
"CN(C)C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
",1.3279,0.799030264137,2.47754488630053
"CC(=O)C1=C(C)C(C(=O)N2CCC[C@@H]2c2cccc(Br)c2)=N[C@H]1C
",3.8612,0.7632570019850001,3.5229853105249362
"CCc1ncc(CN[C@H](c2ccc(F)cc2)c2cccs2)s1
",4.7853,0.671233319233,2.8189499857984224
"CCN(Cc1cccc(C)c1)C(=O)c1ccc([O-])nn1
",1.52092,0.8523092576469999,2.637362498688141
"O[C@H]([C@H]1CCCc2cccnc21)[C@H]1CC=CCC1
",3.2187,0.7965738320710001,3.8145530627508055
"CCc1ccc(-n2nc3c(cnc4ccc(C(=O)N[C@H](C)c5ccc(OC)c(OC)c5)cc43)c2O)cc1
",5.3499,0.304698721482,2.973441993561032
"O=C([O-])C1=N[C@H]2NC=NN2[C@@H]([C@H]2C=NN=C2c2ccc(F)cc2)C1
",-0.6743,0.828795609682,5.0702723906447895
"CCOC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(c1ccccc1)Oc1c(OCC)cccc12
",3.0288,0.586144244219,4.464792346882453
"COc1ccc(F)cc1NC(=O)[C@H](C)NS(=O)(=O)c1cccs1
",2.2013,0.831465845739,2.4870999867503354
"CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
",2.7542,0.389674449985,2.7450705803664768
"COc1cc(C(=O)Nc2nc3ccccc3s2)ccc1C
",3.86562,0.772805205267,1.7337205435090937
"COC(=O)c1ccc(NC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1
",2.9472,0.489919506229,2.184471514927818
"CCCOc1ncnc(NCC[C@@H](C)O)c1N
",1.0304,0.667929403329,2.946209259961224
"C[C@@H]1C[C@H](NC(=O)Cc2ccc(F)c(F)c2)CN1c1ccccc1
",3.2909,0.916899246024,2.8288857630136235
"COC(=O)N(C)CC(=O)N(C)Cc1ccco1
",0.9362,0.796830304376,2.3126973510713253
"C[C@@H]1C[C@@H](C)C[NH+]([C@]2(C[NH3+])CC(C)(C)OC2(C)C)C1
",0.5054,0.7691111421,5.827560008440157
"CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(OC)cc1
",3.3851,0.609594532648,2.5498367310687904
"Nc1ccc(N2CC[NH+]=C2c2ccc(Cl)cc2)cc1
",1.2696,0.8183107258600001,3.036366985482559
"CCC[C@@H]1C[C@@H]1NC(=O)c1ccc(F)c(S(=O)(=O)NC)c1
",1.6522,0.84519707785,3.042823657331459
"Cc1ccsc1CN(C)Cn1c(=O)n(C)c2ccccc21
",2.79942,0.7369186219230001,2.4341708694543325
"COc1ccccc1N1CC[NH+](Cn2nc3ccccn3c2=O)CC1
",-0.1328,0.741371832592,3.3443625112029864
"O=C(NCC[S@](=O)c1ccccc1)C1(c2cccc(F)c2)CCC1
",3.1714,0.861561778064,2.893746734637883
"C[C@@H](Cc1cccs1)N(C)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1
",1.3241,0.829389647423,4.502703721676785
"O=C(Cn1ccnc1)NCc1ccc(-c2ccc(Cl)cc2)o1
",3.1129,0.776545556608,2.1587086937252185
"C[C@@H]([NH2+]CC1(C)CCC1)c1ccc2c(c1)OCCO2
",2.2724,0.904966509928,3.73486739905926
"CCn1nc(C)c(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)c1C
",3.59314,0.8869791584450001,2.9765939622010595
"[NH3+]CC/C=C/Cc1c(Cl)cccc1Cl
",2.7241,0.767669720867,3.2192663845087064
"Cc1ccc(CNC(=O)c2noc(C)c2CN2CCOCC2)o1
",1.64664,0.909893641635,2.3749838289178893
"C[S@](=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1
",2.7827,0.7975589251899999,2.678760950402067
"C[C@@H](CNc1ccc(S(N)(=O)=O)cc1C#N)Oc1cccc(F)c1
",2.22418,0.833958941433,2.7803274833009852
"CC[C@H](C)[C@H]1C[NH2+][C@@](C)(c2ccccc2)CN1[C@@H](C)CC
",2.994,0.8740994967899999,4.489486968610954
"CCc1c(C)ncnc1N1CCC([NH3+])CC1
",0.55812,0.80890882463,3.258406936886794
"CCS[C@H](C(=O)NCC(C)(C)[NH+]1CCCCC1)C(C)C
",1.7277,0.7564949764219999,4.52289578938772
"C[C@H]1C[C@@H]1c1ccc(/C=C(/C#N)C(=O)c2cccs2)o1
",4.25438,0.459108517493,3.381536159069212
"CCC[C@@H]1CN(CCc2ccccc2C)[C@H](C(C)C)C[NH2+]1
",2.60982,0.850692098726,4.012326244307372
"COc1ccccc1-c1ccc(C[NH+]2CC[C@@H](NS(C)(=O)=O)C2)cc1
",1.0686,0.820037110941,3.8313422042500207
"Cc1ccc(OC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1C
",2.12914,0.631553811053,2.891113132045064
"O=C1CC[C@H](NC(=O)C[C@@H]2C[NH2+]CCO2)C(=O)N1
",-2.7399,0.5008609944169999,4.379709108997421
"Cc1c(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)cnn1-c1ccccn1
",1.71502,0.910611393977,3.125270839944343
"Clc1ccc(OCc2nn3c(CN4CCOCC4)nnc3s2)c(Cl)c1
",2.9038,0.650977084762,2.4717532382841245
"CN(C)C(=O)Nc1cccc(CNC(=O)N(CC2CCCCC2)C2CC2)c1
",4.0344,0.763024186523,2.3066804152793168
"Cc1cc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)ccc1Br
",2.4173400000000003,0.61857966662,2.4544855772226377
"Cc1nc(SCc2cc(=O)n3ccsc3n2)c2ccccc2n1
",3.29992,0.415589515384,2.4745191070725703
"Cc1nc(/C=C/C([O-])=N/S(=O)(=O)c2cccnc2)cs1
",1.00742,0.628872118181,3.2262863997870426
"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1cnn(-c2ccccc2F)c1
",3.3889,0.743067035068,2.8023069548353017
"Cc1cc([C@H]2NC(N)=Nc3nc4ccccc4n32)c(C)n1-c1ccc(I)cc1
",4.1447400000000005,0.405913837392,3.4198110001974062
"CN[C@H](Cc1cc[nH+]c2ccccc12)[C@H]1CN(C)CCO1
",1.115,0.926990434757,4.42404934260391
"Cc1cccc(C(C)(C)O)c1N
",1.80462,0.627598595382,2.215609551482279
"Cc1ccc(-n2c(S[C@H](C)C(=O)NC(C)C)nnc2-c2ccccn2)c(C)c1
",3.95134,0.618075109472,2.7451561777121984
"CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccc(C(=O)[O-])cc21
",2.8131,0.780782407376,2.6660515518199865
"Cc1cc(COc2ccc(C=O)cc2)oc1C(=O)N1CC[C@H]([NH+]2CCCC2)C1
",1.87272,0.778816020448,4.0129653164367225
"CCn1cc(C[NH+](C(C)C)C2CCC2)cn1
",1.2488,0.8050255395649999,4.245260637176783
"Cc1ccc(C(=O)[O-])c(Oc2cccc(F)c2C(N)=O)c1
",1.3888200000000002,0.929376307424,2.491467102213546
"Cc1ncc(C[NH+]2C[C@@H]3CCC[C@H](C2)C3(O)c2cccnc2)cn1
",0.8826200000000001,0.892925963907,5.472191470374808
"CC(C)[NH+]1C[C@H](C)[C@@H](N[C@@H](C)C2CCC2)C1
",1.0762,0.7415187174690001,5.073335207649008
"C[C@@H](NC(=O)Nc1cc(-n2cccc2)ccc1F)[C@H]1CCCO1
",3.3054,0.8929076269539999,3.1114335382500102
"CCn1cc(C(=O)OCc2cnc(-c3ccccc3)s2)cn1
",3.3835,0.664376932425,2.30522479949445
"Cc1ccc([O-])c(CN2CCN(C[C@H]3CCCC[NH+]3C)CC2)[nH+]1
",-0.93248,0.818158977896,5.324860810977283
"Cc1ccc(CC(=O)N2CC[C@@H]3[C@@H](CCC[NH+]3Cc3ccccc3)C2)cc1O
",2.33912,0.857512065112,4.110430780518473
"CCN[C@@H](c1cc(C)ccc1F)[C@@](C)(CC)[NH+]1CCCC1
",2.63212,0.821423118976,4.504103554022789
"COc1ccccc1-c1nn(C)cc1C(=O)N1CC[C@H](C)[C@@H](O)C1
",1.9386,0.939693572072,3.0378925435903774
"C[C@@H](Cc1cccs1)[NH+](C)Cc1ccc(N)nc1
",1.3712,0.863730271563,4.152417706282488
"CCCCC[C@H](C)[NH2+][C@H]1CC[C@H]([NH+](C)C)C1
",0.5842,0.606452460866,5.657310910893343
"COC(=O)c1cccc(C[NH+]2CCC[C@H]2C(=O)NCC(F)(F)F)c1
",0.6990000000000001,0.7861763196860001,4.145393002832628
"Cc1ccc(C[NH2+][C@@H](C)CCN2CCOCC2)nc1
",0.5642199999999999,0.832102397859,3.63692879766066
"C#CCN1CCN(C(=O)NC2CC[NH+](CCCOC)CC2)CC1
",-0.9694,0.5128791895570001,3.705529982764044
"CCCC[C@@H](COC)NC(=O)Nc1cnn(C)c1
",1.7468,0.784418544501,2.783169266142042
"Cc1cccc(NC(=O)CS[C@@H]2N=C3C(=O)N=CN=C3N2C)c1
",1.30372,0.912206669089,3.659888761052956
"CC(=O)Nc1cccc([C@H](C)[NH2+]Cc2ccccc2)c1
",2.4696,0.859690057284,3.113551659833064
"CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc1
",3.4802,0.487614968065,2.2039743232306286
"CCCNc1nnc(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)s1
",3.6045,0.69615873721,3.0792831866035346
"Cc1cc2c(n1-c1ccc(F)cc1)CCC(C(=O)C(F)(F)F)=C2[O-]
",3.07382,0.780735493799,3.0254976560610243
"Cc1nc(CSc2nc(NC3CC3)c3ccccc3n2)no1
",3.18782,0.563906187657,2.4308656648790645
"O=C(NC[C@]1(O)CCOC1)N[C@H]1CCCc2ccc(F)cc21
",1.6537,0.801689659023,3.3307835560293664
"O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
",1.3351,0.740530877287,2.7495983078897144
"C[NH2+][C@@H]1CCCC[C@H]1C[C@@H]1CSc2ccccc21
",3.018,0.876113407552,4.452962641850951
"CSc1ccc(NC(=O)C(=O)N[C@H]2CC=CCC2)cc1F
",2.7110000000000003,0.510284390469,2.9711427800086323
"O=C(NNC(=O)c1c[nH]c2ccccc12)c1cn2cccnc2n1
",1.2854,0.489540488098,2.436936760033974
"C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCc2c([nH]c3ccccc23)C1
",2.6034,0.887810511611,2.8209302805037826
"CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)C1
",4.1438,0.53501799719,2.5704789604214757
"COc1ccc(C[NH+]2C[C@@H](C(=O)[O-])[C@H](c3ccccc3OC)C2)c(OC)c1
",0.2608,0.7741628596629999,4.246290808130182
"Cc1nn(-c2ccccc2)cc1C[NH+]1CCC(c2nncn2C)CC1
",1.2717200000000002,0.789107016761,3.5819359569353364
"Cc1cc(C)c2c(c1)C(=O)C(=O)N2Cc1nnc(/C=C/c2ccccc2)o1
",3.5863400000000003,0.6490661534650001,2.5809948929069524
"CCc1ncc(CN(C)C(=O)c2ccc(OC(C)(C)C)cc2)s1
",4.155,0.793732649269,2.338067245501305
"CC[C@H](NC(=O)c1ccnc(C(=O)OC)c1)c1c(C)nn(C)c1C
",2.09964,0.851989859841,2.8980267624833416
"O=C(NC1CCC(O)CC1)N1CC=C(c2cccc3ccccc23)CC1
",3.942,0.832565066356,2.353452566386739
"CCC[NH+]1CCC(NC(=O)N2CC[C@H](CSC)C2)CC1
",0.8382,0.801805621643,4.387193765096221
"Cc1ccc(-n2c(C3CCN(S(=O)(=O)c4ccccc4)CC3)n[nH]c2=S)cc1
",3.80661,0.63916169405,2.288992160047277
"NNc1nc(Cl)nc2c(-c3ccccc3)c[nH]c12
",2.5639,0.374579113636,2.530668680429784
"Cc1noc(C)c1COc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)cc1
",4.15774,0.439766735718,2.4902991099142486
"CC(C)(C)[C@H]1OCCC[C@@H]1CNC(=O)c1ccc(C(N)=O)cc1
",2.3566,0.8946968226890001,3.0067626091790807
"COc1ccccc1[C@@H]1NN(C(=O)c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12
",3.88036,0.567980720948,3.4325822140471964
"COCC[NH+]1CCCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1
",-0.5327,0.813070493232,3.6837702477393455
"CCCn1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cn1
",0.30578,0.8928089085009999,2.698168316788445
"COc1ccc(-c2cnn3c2NC(=O)[C@H]3CC(=O)Nc2ccccc2C)cc1
",3.38912,0.7007437710709999,2.894167730966636
"[NH3+]C[C@@H]1CC[C@@H](C(=O)Nc2ccc(-c3nccs3)cc2)O1
",1.5381,0.907385811624,3.5611956225534684
"C[C@@H]1CCC[C@@]1(C#N)Nc1ccc(Cl)c(Br)c1
",4.59678,0.827787634604,3.6181097594065714
"Cc1cc(C)cc(O[P@](C)(=O)Nc2ccc(C)cc2C)c1
",5.2340800000000005,0.75666443974,2.843084343173391
"COc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
",3.0165,0.829851815239,2.820838018408496
"O=C1CC[C@H](C(=O)N2CCCSC[C@H]2C[NH+]2CCCCC2)N1
",-0.3321,0.773278537876,4.669601825260135
"[NH3+][C@@H]1CCCCC[C@H]1C(=O)Nc1cc(F)cc(F)c1
",2.0941,0.79687122141,3.4233100131944134
"O=C(N[C@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)NCc2ccco2)c1
",3.725,0.6069030995620001,2.76976194848454
"C[C@H](NC(=O)NCC[S@@](C)=O)c1cccc2ccccc12
",2.5785,0.889616275835,2.923309816667217
"CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)N(C)Cc1ccccn1
",3.6294,0.856658672174,2.609097528181477
"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)CCc1cccc(F)c1
",2.9964,0.662973378197,2.7612208002188097
"CC(C)Sc1ccc(CC(=O)Nc2cccc(Br)c2)cc1
",5.1308,0.71620986621,1.8888600480723257
"Cc1ccc(OCc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1C
",4.13184,0.797756911049,2.6633105523737104
"CCOCCC[NH2+][C@@H]1CCCCC1(C)C
",1.9452,0.675733821728,4.147783442470528
"C[C@@H]1CCCCCN1[C@@H](C[NH3+])c1cncn1C1CC1
",1.7655,0.906330720145,3.9434219628799467
"[NH3+][C@@]1(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)CCOC1
",-1.6332,0.68416424382,4.4004925678807165
"CNC(=O)COc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1
",1.7953400000000002,0.678746252643,2.1355015518199867
"COc1ccc(/N=c2/nc(C[NH+]3CCCCC3)nc(N)[nH]2)cc1
",0.1967,0.7698359532600001,4.034356535315968
"[NH3+][C@H]1CCCC[C@H]1Nc1nc2c([N+](=O)[O-])cccc2o1
",1.7009999999999998,0.660421319,3.9616310549627913
"COc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1S(=O)(=O)N1CCCC1
",4.1337,0.5523794595920001,2.2299925116267065
"CC(=O)Nc1cc(C(=O)NCCCc2nc3ccccc3s2)ccc1C
",3.92572,0.626952194384,2.0004111942453657
"Cc1ccc([C@@H](CNC(=O)c2ccc(Oc3ccccc3)cc2)N2CCOCC2)cc1
",4.59062,0.585037193715,2.411165861588536
"NC(=O)c1cccc(NCC(=O)N2CCCCCC2)c1
",1.6,0.883768143939,1.851583811585769
"O=C(CN1CCO[C@H](c2ccccc2F)C1)NCc1ccco1
",2.1084,0.920886322141,2.6451721205866487
"CCONC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1
",2.78554,0.7816013769560001,2.001657978815194
"Nc1ccccc1CNS(N)(=O)=O
",-0.4381,0.600143968677,2.147027881876957
"CC1CCN(c2cc(-n3cnc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3)ncn2)CC1
",1.6751,0.627527741124,3.39067107136484
"C[C@@H]([C@H](C)C[NH2+]C(C)(C)C)N(C)Cc1ccccc1
",2.5049,0.8347356887299999,3.747461178566223
"O=C([O-])C[C@@H]([NH2+]Cc1ccccc1)C(=O)/N=c1/[nH]c(-c2ccccc2)cs1
",0.4427,0.633896064145,4.102139683644953
"CC[C@@H]1C(=O)NCCN1C(=O)/C=C/c1cc(C)n(C2CCCCC2)c1C
",3.3603400000000003,0.824393845904,3.103624657327172
"CCC[NH+]1CCC(NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1
",2.5177,0.619858010635,2.9120109634660825
"Cc1cc(C)c2ncc(Br)c(N3CC[NH2+]CC3)c2c1
",1.99754,0.8758476307170001,3.6072617640373377
"C[C@@H]1C[NH+](CC2(C=O)CCCC2)C[C@H]1C
",0.9164,0.69754594964,5.148465845119054
"Cc1c(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C
",3.29872,0.6154945557,2.216516735276606
"CC[NH2+][C@H]1CC[C@H](CC)C[C@H]1[NH+]1C[C@@H](C)[C@@H](C)C1
",0.6877,0.7494988869399999,6.171697019857809
"FC(F)(F)CCc1cccc(Cl)c1
",3.8349,0.671293509472,1.846736453305528
"COc1ccc(O)c(/C=N/Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)c1
",3.9106,0.311231324172,2.469430720232891
"COc1cccc2ccc(/C=C3/SC(=S)N(c4ccc(O)cc4)C3=O)nc12
",4.3548,0.50410609243,2.4066646231766833
"CO[C@H]1CCC[C@@H]1OC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
",3.6154,0.7671985397509999,3.140872094359912
"COc1ccc(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1
",2.96752,0.479566065374,1.9834733097552368
"Cc1noc(C)c1Cc1nc(C2CC2)no1
",2.14264,0.7936330490000001,2.580394629194487
"COc1ccc(N2CC[NH+]([C@@H](C)C(=O)N3CCc4ccccc43)CC2)cc1
",1.3779,0.897842841247,3.497618381869806
"Cc1cc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(Cl)n1
",3.27412,0.760252351882,2.982782049848528
"O=C(NC[C@H]1CCC[C@@H](O)C1)Nc1cn[nH]c1
",1.0823,0.643360941692,3.2374435781713915
"O=C(c1ccco1)N1CCN(C(=S)NCc2ccco2)CC1
",1.7051,0.876008759656,2.24631590526368
"CC(C)c1ccc([C@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)cc1
",2.2773,0.86620995366,4.01578570103605
"C[C@H]([NH2+][C@H](C)C[C@H]1CCCCC[NH2+]1)c1ccncc1
",0.9906,0.82913989028,5.20553060983876
"COc1ccc([C@@H]2CCCN2C(=O)NC[C@H]2CC=CCC2)c(OC)c1
",3.9066,0.7969277791859999,3.100271050403868
"N#C[C@]1([C@@H](O)C2CCCC2)CCc2ccccc21
",2.94528,0.856826971901,3.608764973946952
"CC[C@H](C)CN(CC)C(=[NH2+])C1CCCCC1
",2.0923,0.565527410701,3.4418407071068517
"C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C#N)cc1
",3.94738,0.4614515326650001,2.7262408664008313
"C[C@H]1CCC[C@@H](C)N1C(=O)CO/N=C(/N)c1ccc(C#N)cn1
",1.37968,0.5186968816049999,3.4494206448933666
"Cc1ccc(C(=O)N2CCN(c3cc(Cl)nc(N)n3)CC2)cc1
",1.98302,0.8561263331300001,2.0310474652815262
"Cc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)c(C)n1-c1ccccc1F
",4.01011,0.788100589291,2.9609658435205635
"CC[C@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1F)C(=O)OC
",2.8022,0.69906051907,3.6877459762451203
"C1CO[C@H](CCC[C@]2(C3CC3)CCC[NH2+]2)C1
",1.8417,0.762474364353,4.6084040915395486
"CC[NH+](CC(=O)N[C@H](C)c1ccc(F)cc1)[C@@H](C)C(C)C
",1.9522,0.79634934452,4.013146740292865
"CCn1ccc2nc3ccn(Cc4ccc5c(c4)OCCCO5)c(=O)c3cc2c1=O
",2.9409,0.487380413141,2.5251429982554328
"Cc1noc(C)c1CC(=O)NC[C@H](c1ccc(Cl)cc1)n1cccn1
",3.08964,0.725430365923,2.8956819343982763
"CCNc1ncc(C[NH+](CC(C)C)C(C)C)s1
",2.0242,0.7852875012630001,4.3319475791813185
"CCOc1ccc([N+](=O)[O-])c(F)c1
",2.1326,0.536967507878,1.8334481016571773
"O=C(Nc1ccc2c(c1)COC2)N1C[C@@H]2CCCC[C@@]21c1ccccc1
",4.65,0.8201488005259999,3.4688858921024734
"COCCCOc1cccc(NC(=O)N2CCCC[C@@H]2CO)c1
",2.4806,0.756032097503,2.4828848019351515
"CC(C)NC(=O)COC(=O)c1cc(C2CC2)nc2ccc(Cl)cc12
",3.447,0.824083073674,2.1641069298641438
"COc1ccc(C[NH+]2CCC[C@@H]([NH+]3CCCC3)C2)cc1SC
",0.6431,0.789419702812,5.456872498337059
"CS(=O)(=O)c1ccc(-n2c(N)nc3cnccc32)cc1
",1.4062,0.777500266398,2.2511734876991305
"C=C(C)C[N+](C)(C)Cc1cccc2ccccc12
",3.9923,0.540030131477,2.477698195222682
"Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)nc1
",3.95684,0.8396607499009999,2.4577448345876007
"Clc1ncnc2ccc(CBr)cc12
",3.1781,0.570789521162,2.31476906393814
"COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2c1CC[C@H](C)C2
",4.00732,0.616925633806,2.775487260130188
"CCNc1nc([C@H]2CSCCS2)nc2c1CCCC2
",3.3083,0.909557296596,3.6002338825757434
"CC(=O)N1CCC(C(=O)OCc2ccc(Cl)cc2)(c2ccccc2)CC1
",3.9635,0.737678282529,2.112697888632061
"CCn1c(SCC(=O)NC2(C)Cc3ccccc3C2)nnc1-c1cccs1
",3.7923,0.622576405022,2.6359164943824016
"Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)N[C@@H](C)c2ccccc2)CC1
",1.86364,0.77139621282,2.9332395434407577
"COc1ccccc1OC(=O)c1c(O)cc(F)cc1F
",2.8982,0.687785197686,2.0227037674194097
"CSc1ccc([C@@H](O)Cc2c(F)cccc2F)cc1
",3.9628,0.8259108139560001,2.5142019418749357
"Cc1ccccc1COC1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1
",3.04286,0.7991382782109999,2.4407335990527024
"CC/[NH+]=C(/NCc1sc(C)nc1C)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",1.56304,0.555831053012,4.033471393087973
"C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1)Nc1ccccc1
",2.8879,0.855587579888,2.906591702577781
"Brc1ccc(-n2cnnn2)nc1
",0.8198,0.733308620127,2.4221912317375067
"Cc1ccncc1NC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",2.59642,0.5797860264620001,2.690195406681952
"COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]2c2ccccc2)c1
",3.2296,0.820154101385,2.3625146079410517
"CCOc1ccccc1NC(=O)Nc1ccc(OC)c(N2CCCC2=O)c1
",3.8647,0.784204217922,2.0020476401597005
"C#CCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1Br
",2.9306,0.476810072441,2.2693248617312296
"Cc1ccsc1CNC(=O)NCC(C)(C)N1CCOCC1
",1.96652,0.8787274539700002,2.5623604392066155
"Cc1cc(Br)ccc1NC(=O)NCc1ncoc1C
",3.37564,0.8919258613500001,2.461897709852529
"COc1ccccc1[C@@H]1CCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
",4.1455,0.502693666678,2.7377996373060967
"CCC(=O)N1CCC[NH+](Cc2cc(Br)ccc2O)CC1
",1.1819,0.877404273496,4.0143051300470605
"CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)NCC1CC[NH+](C)CC1
",0.2851,0.7239902634280001,4.395391161200884
"Cc1ccc(O[C@H](C)CNC(=O)N(C)C[C@@H]2CC[NH+](C)C2)cc1
",0.93832,0.831417480699,4.193977645581781
"C[C@@H](CNC(=O)Nc1cccc2ccccc12)[NH+](C)C1CC1
",2.0269,0.7806540276489999,3.621147327741524
"Cc1noc(C2CCN(C(=O)[C@H]3CC(=O)N(C)[C@H]3c3cccnc3)CC2)n1
",1.69862,0.824073558865,3.397019527313997
"O=C(c1ccc(NC2CC2)nc1)N1CC[C@H](c2ccccc2)C1
",3.2856,0.926499366797,2.4626054156497936
"Cc1c(C(=O)NC[C@@H]2Cc3ccccc32)cnn1C(C)C
",2.84212,0.930925692757,2.826100798261568
"Fc1ccccc1Cn1cccc1/C=N/NC(=S)Nc1ccccc1F
",4.1351,0.387601395054,2.327088566386738
"COCC(=O)N[C@@H](c1cccs1)C(C)C
",2.2078,0.8395560976199999,2.5754331878471017
"CCCc1ccc(OCC(=O)N(C)Cc2cnn(C)c2)cc1
",2.41,0.788925089117,2.0480072281545003
"COc1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)[NH2+][C@@]23C(=O)Nc2ccccc23)cc1
",0.8140000000000001,0.638375423625,4.562322052939196
"O=C(Nc1nnc(SCc2ccccc2)s1)c1ccco1
",3.6757,0.558567752522,2.0024446129880005
"COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)NCc4ccco4)C3)s2)cc1
",2.5606,0.5432913833399999,2.8642885697587723
"C[C@H](C(=O)NC1CCCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2
",1.7831,0.7241044227860001,4.069253214452797
"N#C[C@@H](COC(=O)[C@@H]1CCCOC1)Cc1ccccc1
",2.33868,0.7734421422750001,3.1871969491412093
"COc1ccccc1/C=C1/SC(=O)N(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O
",1.5485,0.69914407505,3.1111792546352763
"CC(C)(CNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F)NC(=O)OC(C)(C)C
",3.4878,0.817501184594,3.227821460881522
"C[C@H](C(=O)N1CCC(C(N)=O)CC1)[NH+](C)Cc1cccc(N(C)C)c1
",-0.1203,0.777195014607,3.812383154476265
"CCO[C@H](C)c1nc(CN2CCN(Cc3cnc4ncccn34)CC2)cs1
",2.6011,0.6203836254039999,3.2920317591449173
"Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)[C@H](C)CC1CCCC1
",3.62232,0.851945341593,2.5925142651647253
"Cn1cccc1/C=N/NC(=O)Cc1ccc(Br)cc1
",2.4804,0.6820990510510001,2.222854071729646
"O=[N+]([O-])c1ccc(S(=O)(=O)C[C@H](Br)c2ccccc2)cc1
",3.5047,0.448172237918,2.607116187372748
"CC(C)(C)SCC(=O)N1CCc2[nH]c3ccccc3c2C1
",3.5843,0.897388217512,2.4178394483330816
"CCC(=O)Nc1cccc(NC(=O)N2CCC(CCc3ccccc3)CC2)c1
",4.9118,0.7167129772290001,1.943164809619928
"Cc1ccc(C)c(S(=O)(=O)N2C(=S)NC(=O)[C@H]2Cc2ccccc2)c1
",2.3201400000000003,0.835535519428,2.868187751912055
"O=C(CCNC(=O)N1CCC[C@H]1c1ccc(F)cc1)N1CCCCC1
",3.0748,0.899038521063,2.4914312301729233
"CCOc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)C(C)C
",3.7905,0.703436492571,2.885848651386929
"CCn1cc2c(C(F)F)cc(=O)n(CCC(=O)Nc3cccc(C(F)(F)F)c3)c2n1
",4.2031,0.574916044516,2.7452400740139886
"Cc1nc2ccccc2n1C[C@H](O)c1cc(F)ccc1F
",3.35652,0.787173139243,2.573460120295467
"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2cccc(Cl)c2)C1
",4.7725,0.7608093141399999,3.7908483682500136
"CCOC(=O)c1cccc(NC(=O)Cn2ccc3c(=O)n(C)ccc32)c1
",2.1554,0.7151927305679999,2.167256886723933
"Cc1ccc(C(=O)NNC(=O)N[C@@H]2CCC[C@H]2C)o1
",1.72062,0.717399852704,2.9901918709592903
"O=C(CNC(=O)Nc1cccc(Cl)c1-n1cccn1)NCCc1ccccc1
",3.0061,0.566267501453,2.17821267286779
"CC(C)(C)CC[C@@H](CBr)c1ccccc1F
",5.1305,0.646896178647,2.8979331205074046
"Cc1nc2cc(NC(=O)C(=O)N[C@H]3CCN(C)C3=O)ccc2n1C
",0.16712,0.7872699656730001,2.912583427356928
"CN(C(=O)c1cc(C#N)cs1)C1CCN(c2ccc(F)cc2)CC1
",3.49988,0.8375839191940001,2.4567816727682987
"O=C(Nc1c[nH]nc1-c1ccccn1)N[C@@H]1CCCC[C@H]1n1cccn1
",2.9736,0.665915041387,3.643457120873703
"CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2C)ccc1OC
",3.20752,0.790822493188,1.9661523673983616
"C=CCn1c([O-])c(/N=N/c2cccc([N+](=O)[O-])c2)c(C)c(C#N)c1=O
",2.6116,0.355853554573,3.234755308574832
"C#CC[NH+](CC(=O)[O-])CC(=O)Nc1c(Cl)cccc1Cl
",-0.8001,0.7064284675229999,4.335080404772334
"CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1
",4.3291,0.34028444363300003,2.1610183733333432
"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1nnc(-c2cccc(F)c2)o1
",1.1939,0.901573797631,4.413828400124375
"Cc1ccc2c(C[NH2+][C@H]3CCC[C@@H](C)[C@@H]3C)c(C(=O)[O-])n(C)c2c1
",1.73832,0.936178728683,4.612886498276287
"CCCc1cc(NC(=O)NCCc2nnc3n2CCCCC3)n(C)n1
",2.0547,0.842196375196,2.6343416207920267
"Cc1cc(C[C@H](C)NCc2cnc(-c3ccc4ccccc4c3)nc2)[nH]n1
",4.0491199999999985,0.5263805883680001,3.0274633073435533
"Cc1ncc2c(n1)C[NH+]([C@@H](C)C(=O)NC[C@@H]1CCCO1)CC2
",-0.59028,0.8125256531849999,4.58726356495954
"CC[C@H]1COCCN1Cc1cc(F)cc(Br)c1
",3.199,0.837312254998,2.7806177296829926
"CC[C@@H](C)NC(=O)CN1CCN(c2cccc(C(=O)OC)n2)CC1
",0.9049,0.791253072845,2.546917964461615
"Nc1cc(F)c(OCc2ccc(C(=O)[O-])cc2)cc1F
",1.4895,0.868023366297,2.425105725461368
"Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
",2.62532,0.8199778957439999,4.251362125004556
"CC(=O)Nc1cccc(-n2nnnc2SCc2ccc(-c3ccccc3C#N)cc2)c1
",4.4516800000000005,0.43786439232,2.2531790882177827
"C[C@@H]1CCN(C(=O)N[C@@H]2CCN(c3ncccc3F)C2)C[C@@H]1O
",1.2117,0.8691565349729999,3.4136242580078164
"Cc1sc2nc(CSc3ccc4c(c3)OCCCO4)nc(N)c2c1C
",4.34394,0.659808675755,2.596783928484335
"COCc1ccc(Sc2ncccn2)cc1
",2.7742,0.754803044779,2.0371615686380213
"C/C(C=O)=C\c1ccc([N+](=O)[O-])o1
",1.79,0.310314561432,2.829777771986848
"Cc1cccc(CSc2nc(=O)n3cccc(C)c3n2)c1
",2.99864,0.6900801825489999,2.2749574665860153
"Cc1ccccc1OCCn1c(=S)[nH]c2ccccc21
",4.08631,0.704182126732,1.9745643365054963
"Cc1ccc(CN(C)C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)o1
",3.36202,0.7881764637019999,2.755503039088481
"COc1cc([C@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]23)ccc1O
",4.9898,0.699588379376,3.452702558169194
"COc1ccc(N[C@@H](C(=O)N2CCCCC2)c2ccccc2)cc1C
",4.16932,0.8548775656919999,2.38159084555754
"CCOC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2Cc1ccc(Cl)cc1
",2.9485200000000003,0.6339689575859999,2.2583226638948624
"CC(C)Oc1cccc(C(=O)[C@H]2C[C@@H]2C)c1
",3.3125,0.711798483563,2.6829643092535544
"CS(=O)(=O)C[C@H](NC(=O)NC1CCCCCC1)c1ccccc1
",2.7943,0.805727470358,2.55788615750266
"CCN(C(=O)[C@@H](C)Nc1ccc(C)c(F)c1)[C@@H]1CCS(=O)(=O)C1
",1.97012,0.893194681577,3.1284069197072624
"c1cc2nncn2nc1NC1CCCCC1
",1.8689,0.8392867254009999,2.45925328304064
"COc1ccc([C@H]2CCCN2C(=O)NC[C@@H]2CC[NH+](C3CC3)C2)cc1
",1.6089,0.8598889219410001,4.169074685707667
"COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OC[NH+](C[C@@H]2CCCO2)C4)cc1OC
",2.69942,0.657683298182,4.089913914482693
"COCCOc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccccc32)cc1
",3.0677,0.760869155655,2.4473850763267717
"C[C@@H]1Cc2ccccc2N1c1ncc(Cl)cc1F
",3.9568,0.746902990841,2.7757800353728133
"C[C@H]([NH2+]Cc1cc(=O)n2ccsc2n1)c1ccc2c(c1)OCCO2
",1.3518,0.784145900817,3.72341257820608
"CC[C@@](C)([C@H](N)c1cccc(OC)c1)[NH+]1CCCC1
",1.5424,0.853645988919,4.377952683731424
"COCc1ccc(CN2CCN(C(=O)CC3CCCCC3)CC2)cc1
",3.4476,0.77557674715,1.958114039127116
"O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
",2.7367,0.612652258647,2.5487494617358664
"C[C@H](O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
",1.6943,0.607521771734,2.2795532648000485
"COc1ccc2cc(C(=O)N3CCCC[C@H]3CC(N)=O)[nH]c2c1
",2.0466,0.908891227153,2.712658465194968
"O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1Cl)c1ccco1
",3.9388,0.495769898706,2.2154623661759896
"Cc1c(C(=O)N2CCC[C@H]2C)cnc2c(-c3ccc4c(c3)OCO4)cnn12
",3.05792,0.690880410205,2.9543787368993915
"CCC[NH+]1CCCN(C(=O)c2ccc(Cn3cncn3)cc2)CC1
",0.4672,0.8858338835100001,3.7315145562280585
"Cc1cccc(Nc2ccccc2C(=O)NNC(=O)NC[C@H]2CCCO2)c1C
",3.17004,0.589471717635,2.6520642694281746
"N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1
",5.3792800000000005,0.5723819538430001,2.2824595362874422
"CC1(CNC(=O)CNS(=O)(=O)c2ccc(Cl)s2)CCCC1
",2.3763,0.827167535676,2.5782674931112144
"COc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1
",2.0786,0.828401886043,2.2379611691760104
"Cc1ccccc1CCn1c(CCl)nc2cccnc21
",3.72122,0.664735496316,2.160456113693826
"Cn1ccc(C(=O)NCCc2cc3nc(-c4ccncc4)ccn3n2)n1
",1.4973,0.596475278073,2.6804039833907862
"O=C(NCC#CC[NH+]1CCCC1)NCc1cccc2ccccc12
",1.3211,0.738828397038,3.431017419374633
"CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OC[C@H]1CCCO1
",2.8166,0.804001275507,2.751513914124136
"O=C(CSc1nc2c(c(=O)[nH]1)CCC2)NCc1ccc2c(c1)OCO2
",1.3958,0.6256144913180001,2.5198600875991914
"Cc1cc(NS(=O)(=O)c2cccc(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)c2)no1
",4.73682,0.370993165774,2.416245258879451
"O=C(CCc1ncc(-c2ccccc2)o1)OCc1nc2ccccc2s1
",4.6273,0.446201499563,2.197428890063062
"COc1ccc(C[NH+]2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)cc1OC(F)F
",2.2007,0.7648490883169999,4.209577772716568
"CC(C)C(NC(=O)C1CC[NH+](Cc2ccccc2)CC1)C(C)C
",2.2783,0.83067705072,3.420061167204602
"C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(N)=O)C1
",4.8911,0.636822779712,2.465592923274329
"CC[C@H](C)Sc1ccc(NC(=O)C(=O)N2CCC[C@@H](COC)C2)c(C)c1
",3.70912,0.588578529033,3.175743534460116
"O=C(NCC[NH+]1CCc2sccc2C1)N1CCN(C[C@H]2CCCO2)CC1
",0.1953,0.787568231406,4.182588589405171
"O=C1O[C@@H](C(=O)Nc2cccnc2Cl)Cc2ccccc21
",2.4552,0.682929788864,2.606048999043836
"CO[C@H](C)[C@H]([NH3+])Cc1cc(C)cc(C)c1
",1.49134,0.807220068591,3.6873806253388337
"CC(C)NC(=O)/C(C#N)=C(\[O-])[C@H](C)OCC1CC1
",0.46408,0.430814496509,3.7052291352091467
"CC[C@@H](CCO)C[NH2+][C@H](C)c1ccc(C)c(C)c1
",2.33644,0.766398279628,3.987336535352578
"O=C([O-])[C@H]1CCCC[C@@H]1c1nc([C@@H]2CSCCS2)no1
",1.6144,0.845757846162,4.505487984975512
"COCC(=O)N1[C@H]2CC[C@@H]1C[C@@]21CC(=O)c2ccccc2O1
",1.8003,0.8415219558470001,4.860308153402826
"CCn1c(C2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nn(Cc2ccccc2)c1=O
",3.3823,0.6189614610140001,3.315926268874149
"C[C@@H](Sc1cccc(Br)c1)C(=O)NC(=O)NC1CC1
",2.9179,0.819668927707,2.530890475982336
"Cc1nsc(NC(=O)N2CCC[C@H](Cc3ccc(F)cc3)C2)n1
",3.47222,0.914491793536,2.7812190676694173
"CC[NH2+][C@H](C)c1ccc(N2CCC(C)(C)C2)cc1
",2.5672,0.864700413308,3.655283112295889
"Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2c(C)n[nH]c2C)s1
",4.54566,0.810297580821,3.1979981101653827
"COc1ccc(NCC(=O)NC(=O)Nc2ccc(C)c(C)c2)cc1F
",3.2113400000000003,0.7655516951620001,1.9608238114274776
"CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1
",2.8622,0.296988251661,3.794851125843525
"Fc1ccc(Br)c(C[NH2+]CCCO[C@@H]2CCOC2)c1
",1.8472,0.778312413555,3.889988657800519
"O=C(N[C@@H](CO)c1ccco1)c1ccccc1SCc1cscn1
",3.4918,0.6168920896760001,2.9977356551291567
"Cc1cscc1-c1nc(NN)cc(C(C)(C)C)n1
",3.09662,0.636500614478,2.8951790052697794
"C[NH+]1CCC(CC(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)CC1
",1.9589,0.844719423449,3.9522094617358685
"Cc1ccc(NCC(=O)N2CCC[C@@H](C(N)=O)C2)c(F)c1
",1.2699200000000002,0.887734973097,2.5227907231817657
"CCN(CC(=O)N[C@@H](C)COC)c1ccc(F)cc1
",1.8031,0.825413461945,2.48538189610068
"CCO[C@H](C)c1nc(CC(=O)N2c3ccccc3CC[C@H]2C(C)C)cs1
",4.7871,0.699997853566,3.4286842088542158
"C[C@@H](NC(=O)c1cnn2cc(Br)cnc12)c1nnc2ccccn12
",2.0255,0.584925432015,3.067886376581618
"O=C([O-])CCSc1nc(-c2cccs2)cc(C(F)(F)F)n1
",2.456,0.620751169217,2.9436794294507376
"Cc1ccccc1OCCN(C)C(=O)c1n[nH]c(=O)c2ccccc12
",2.38252,0.7759453293940001,2.111207032493001
"Cc1ccc([C@@H](C)[NH2+]Cc2cc(C)c(F)c(C)c2)o1
",3.16856,0.8880346939229999,3.838507931603639
"C[C@@H](Cc1cccs1)N(C)C(=O)Nc1cccc(SC(F)F)c1
",5.1577,0.697402530399,2.9125243342778084
"Cn1c(C(=O)N2CCCCC2)cc2c(F)cccc21
",2.9435,0.766490131682,2.0571233024988764
"COc1ccc(CCc2nnc(NC(=O)CC(C)C)s2)cc1
",3.3165,0.834975248074,2.043690354705367
"O=C([O-])c1ccc(Oc2cc(-c3ccccc3)nc(-c3cnccn3)n2)cc1
",2.7564,0.5300374293919999,2.554429683499436
"CSc1ccccc1C(=O)N1CCC[C@H](C)C1
",3.2806,0.737032130616,2.3484475373753
"CCOc1ccc(C(=O)N(Cc2ccccc2F)C[C@H]2CCCO2)cc1
",4.0458,0.7232037522139999,2.4256297911522497
"C[NH+](C)CCNc1ccc([N+](=O)[O-])c2cccnc12
",0.6994,0.624347001848,3.262874197515808
"O=C(NC[C@]1(O)CC[NH2+]C1)c1ccc(C(F)(F)F)cc1
",0.1334,0.759932933019,3.6296115935835234
"CCC[NH+](C)C[C@@H]1CCN(CC(=O)NC(=O)Nc2cccc(C)c2C)C1
",1.19814,0.692051485339,3.781318534460117
"COc1ccc2cc([C@@H](C)C(=O)N[C@@H](C)c3ccncc3)ccc2c1
",4.2243,0.729347180217,2.778796592115677
"O=c1c2ccccc2nc(CSc2nc(-c3ccccc3)n[nH]2)n1C[C@@H]1CC=CO1
",3.7765,0.466441513509,3.2637670777284224
"COCc1nc(C)cc(S[C@@H](C)C(=O)OC)n1
",1.58502,0.45674148017,2.9654194855358327
"COc1cc(C)cc(CN[C@H](C)c2nc3c(s2)CCCC3)c1
",4.18972,0.862568530739,2.8268088456885323
"CCCCCN1C[C@H](C(=O)Nc2ccc(F)cc2)CC1=O
",2.8029,0.8144464319689999,2.293138868665737
"CCn1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2c(C)nn(C)c2c1=O
",1.55982,0.675457008469,2.3743110753673786
"Cc1cc(N2CCN(C(=O)COc3cccc4ccccc34)CC2)ncn1
",2.66582,0.711403461488,2.108585747621856
"COc1cc(CCC(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)ccc1C
",0.44762,0.798992357951,2.8296267911522506
"C[C@H]1CCC[C@H](N(C)C(=O)Cc2ccccc2F)C1
",3.4053,0.801722387239,2.788145136561612
"O=C1/C(=C/c2cccc(C(F)(F)F)c2)C([O-])=NC(=S)N1c1ccccc1F
",3.3184,0.438975144683,2.8368147352267954
"CCCc1nc(NCc2cc3c(nc2OC)CN(CC)C3=O)cc(C)[nH+]1
",2.1480200000000003,0.824853417627,3.64790767702952
"C[C@H]1CCC[NH+](Cc2ccc(NC(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)cc2)C1
",2.8106,0.77452532807,3.797247625162077
"CCOc1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1
",3.21442,0.808598040484,1.6995589183469075
"CC(C)c1cc(C(=O)NCCS(=O)(=O)N(C)C)on1
",0.4192,0.8364758988519999,2.607606481986055
"CCCCCNC(=O)CN1C[C@H](C)Oc2ccc(OC)cc21
",2.5889,0.784756674769,2.617534368552766
"Cn1ccnc1[C@](O)(CCNC(=O)NCC(F)(F)F)C(F)(F)F
",1.4216,0.711765478627,3.2930136131239607
"COC(=O)[C@@H](C)[C@H](C)NCC[NH+]1CCCCC1
",-0.1576,0.657683114127,4.877650184938486
"O=C([O-])CSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1
",2.8092,0.601450171593,2.406872524806696
"COc1ccc(O)c(C(=O)NCc2ccc(OCc3ccccn3)cc2)c1
",3.3048,0.660523006206,1.9088265535539968
"COc1ccc(Cl)cc1CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",2.2217,0.905577868064,2.5383418127215003
"COc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)cc1
",1.7662,0.862461393828,1.830753264098094
"CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(C)ccc3C)CC2)cc1
",3.28524,0.770770411024,2.031839280495584
"Cc1ccc(COc2ccc([C@H]3CC(=O)NC4=NC(c5ccccc5)=NC(=O)[C@H]43)cc2)cc1
",4.17922,0.624888158387,3.3746863403945757
"Cc1ccc(NC(=O)C(=O)Nc2cn[nH]c2)c(C)c1
",1.60374,0.721243758465,2.143825431187798
"CC(C)OCCOCc1cccc(NC(=O)N2CCCC2)c1
",3.2559,0.773910178353,2.0209739066373054
"COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1c3ccccc3CCN1C2=O
",4.9718,0.547983383852,3.1539167720348567
"CCc1nsc(N2CCN(CC(=O)N(C)Cc3cnn(C)c3)CC2)n1
",0.6146,0.763058891519,2.6253010736631013
"Cn1nc(C(=O)NNC(=O)CNC(=O)COc2ccccc2)c2ccccc2c1=O
",-0.1103,0.502110484078,2.142924892466697
"Cn1cccc1[C@@H]1CCCCCN1C(=O)CNC(=O)Cc1ccccc1
",2.8277,0.892466354339,2.5962882526907123
"O=C(NNC(=O)[C@@H]1CCOc2ccccc21)c1ccc(Cl)nc1
",2.0623,0.654714107101,2.7497295571799056
"CCC1(C(=O)c2ccc(OC)cc2Br)CCCC1
",4.6108,0.725443695439,2.4548271182996064
"COc1cccc(F)c1[C@H](C)NC(=O)N1CCNC(=O)C1
",1.0367,0.8870002817899999,2.7968061077971527
"COC(=O)c1cccc(C#CCO)c1
",0.8170000000000001,0.534865554101,2.0150734851004213
"CCC[C@](C)(CO)NC(=O)N[C@@H](C)c1ccncc1
",1.9929,0.7399398966959999,3.187202041775412
"O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]1c1ccccc1
",3.1575,0.926660826662,2.6006077894981043
"CC(C)[C@H]1CC[C@H](C)C[C@@]1([NH3+])Cc1nccs1
",2.7585,0.8789888316269999,4.38856928669073
"C[C@H](NC(=O)c1cn(C)nc1C(C)(C)C)c1nc(C2CCCCC2)no1
",3.6393,0.876971433582,3.1482825603830187
"Cc1nc(CCNC(=O)[C@@H]2NCCc3[nH]c[nH+]c32)nc2c1CCCC2
",0.35172,0.764330850414,4.168496772849425
"C[NH+](C)CCCOc1ccccc1C#N
",0.47168,0.7241948474519999,3.21849026166106
"CCc1ccccc1NC(=O)[C@@H]1CSc2nc(C)c(CC)c(=O)n2C1
",3.0371200000000003,0.8449399213959999,3.0804002411619353
"CC[NH+]1CCN(c2ccc(CNC(=O)c3cn(C)nc3C(C)(C)C)cn2)CC1
",0.7674,0.811106237023,3.4975750002839643
"CC(C)CSc1nc2ccccc2n1CC(=O)Nc1ccccc1F
",4.5622,0.628913055158,2.026614833143057
"O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)CCO3)CC1
",3.8863,0.7702823317599999,2.0574614894636594
"CC[C@H](CCCl)CNc1nc(C)c(C)s1
",3.82694,0.748180059639,3.1269018557645527
"Cc1occc1C(=O)NC1CCN(C(=O)CCSCc2ccccn2)CC1
",3.02732,0.7312235606209999,2.422197559471158
"C[C@H](NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(Cl)cc1Cl
",4.9318,0.641250828325,2.6371722919280707
"C[C@H]1CN(C(=O)C(=O)NCC[C@@H](O)c2ccccc2)c2ccccc21
",2.3766,0.841652783449,3.065704501108092
"CCOc1ccc(OCC(=O)Nc2ccc3nc(C4CC4)oc3c2)cc1
",4.1214,0.665946977134,2.0469107202328907
"Cc1noc(CCC(=O)N[C@H](C)c2ccc(Cl)s2)n1
",2.90292,0.91383337753,2.8100602873030933
"O=C1COc2ccc(NC(=O)C3CCOCC3)cc2N1
",1.3826,0.864406375,2.2244898006964777
"N#Cc1c(NC(=O)CC2CCCCC2)sc2c1CCC2
",4.01738,0.88042920373,2.2644240182031097
"CN(C)C(=O)c1ccc2c(c1)CCCN2
",1.7465,0.7611597773919999,2.1183572946280917
"CCCNc1nc(NCc2cccc(C)c2)c2cnn(C)c2n1
",3.1057200000000003,0.722724344327,2.2637467659808266
"CNC(=O)[C@@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c2ccccc2O1
",3.0881,0.521415814045,2.906384020163632
"COc1ccc(OC)c(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2ccccc2OC)C4)c1
",4.98912,0.447913068842,2.7933182166354817
"O=C([O-])C[C@](O)(c1ccco1)C(F)(F)F
",0.1695,0.812370265952,3.8330492074747538
"CCC[C@@H](C)NC(=O)CNc1ccc(F)cc1I
",3.147,0.7515003025470001,2.6184557025627644
"Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCc1cnn(C)c1
",2.4716400000000003,0.7508416914689999,2.2053803802719845
"CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4C)CC3)cc2C[C@H]1C
",3.47102,0.720778324727,2.7884440317866246
"CCc1noc(CC)c1CNC(=O)NNC(=O)c1cccc2ncccc12
",2.4918,0.599788425476,2.595574713086773
"COC(=O)c1c(SCC(=O)Nc2cccc(C)c2)nc(=O)[nH]c1C
",1.90414,0.489580025348,2.224923013780229
"Cc1csc(CC(=O)c2ccc(O)cc2O)n1
",2.28812,0.8201456347149999,2.302118300334828
"Cc1cc([N-]S(=O)(=O)C[C@@H]2CCCCO2)ccc1Oc1cccnc1
",4.08642,0.7453310105840001,3.6281235378652323
"O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@@H]1C(=O)OCCF
",4.251,0.764827644875,2.9768708852779824
"C[NH+]1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
",0.9296,0.7885088605239999,3.387276104334779
"CC(C)C[NH+]1CCC[C@@H](CNC(=O)N[C@@H](CO)c2ccc(Cl)cc2)C1
",1.6235,0.595732042426,4.276047268125248
"C[C@@H]1Sc2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2NC1=O
",3.0672,0.659327810428,2.819827513705365
"N#Cc1ccc(NCC(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
",2.13508,0.7930627955699999,2.61753376648519
"COc1ccc2c(C)c(CCC(=O)Nc3nc(C)cs3)c(=O)oc2c1
",3.44624,0.6917365993719999,2.2526118955173007
"CN(Cc1nccs1)C(=O)[C@@H]1CCCN1C(=O)c1ccccn1
",1.8013,0.863301968406,2.853378508228856
"COc1ccc(C(=O)/C=C/Nc2cc(F)ccc2C)cc1OC
",3.95982,0.6250692879649999,2.079718859512296
"CCn1cc[nH+]c1CN1CCO[C@@H](c2ccc(Cl)cc2)C1
",2.549,0.867495855583,3.740376956168679
"Cc1ccc([C@@H](C)[NH2+][C@@H](CC(C)C)C(C)(C)C)cc1S(N)(=O)=O
",2.72762,0.8302931309980001,4.002665943133262
"CCn1cc(C[C@@H](C[NH2+]C)c2ccc(Cl)cc2)cn1
",2.0759,0.8662603258949999,3.511536629828491
"Cc1ccc(C)c([C@H]2CC[NH2+]C[C@@H]2c2ccc(F)cc2)c1
",3.27704,0.856744449393,3.728348434659395
"COc1ccccc1[C@@H](O)[C@@]1(C#N)CCOC1
",1.65888,0.8691504419,3.6195960114523973
"Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(=O)NCC(F)(F)F)C2)cc1C
",1.21534,0.736605340729,3.9969648779054032
"CCSc1nnc(NC(=O)Cn2cccn2)s1
",1.4853,0.663737583806,2.382405671322502
"Nc1cc(I)c2ccccc2c1
",3.0266,0.5707263021769999,2.1350949550729954
"Fc1ccccc1CC[C@@H]1CCC[NH2+]C1
",1.7317,0.78480842236,3.7280522736393578
"Cc1cccnc1Nc1ncnc(NNC(=O)c2ccc(Br)cc2)c1N
",3.02522,0.469084813432,2.362955892790064
"CN(CCOCC1CC1)c1nccnc1C(=O)[O-]
",-0.2971,0.639957086452,3.0545705029149914
"Cc1cccc(NCC(=O)N2CCC(C)CC2)c1
",2.66542,0.88555982112,1.8443294531412369
"O=C(NCc1ccc(OCC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
",3.8576,0.578256827629,2.019546797155968
"COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1OC
",3.6227,0.7342047639049999,2.7106409971044325
"CCCOC/C([O-])=N/S(=O)(=O)/C=C/c1ccccc1
",1.1725,0.432388189559,2.9842451699396118
"COc1cc(Br)cc(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3)O2)c1OC(C)=O
",3.7612,0.507517971522,3.1673096165810226
"O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1
",4.0801,0.592902916899,3.2364096016471304
"COc1cc(C(=O)N2CCN(CCCc3csc(C)n3)CC2)ccc1C
",3.1591400000000003,0.769391751784,2.1300804250145973
"CSc1ncc(C(=O)NCCc2ccccc2Cl)c(C)n1
",3.13282,0.669711163067,2.115446488750292
"CSc1ccc(NC(=O)C[n+]2ccc3c(c2)CCCC3)cc1
",3.2135,0.6837456420260001,2.464295472571372
"O=C(NC[C@H]1CCCC[NH+]1Cc1ccccc1)c1ccc2[nH]nnc2c1
",1.3253,0.656970564399,4.171315662332244
"O=S(=O)(Cc1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCSC1
",2.5029,0.7965623220810001,3.2799434117985973
"CCC(=O)N[C@H](CCSC)C(=O)Nc1ccc(F)c(C#N)c1
",2.28378,0.8078700185150001,2.693395658875348
"COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)OCCO4)n2)cc1
",3.3854,0.5919863635600001,2.120158913374796
"COC(=O)C1CCN(C(=O)N[C@H](c2ccc(Cl)cc2)[C@H]2C[C@H]2C)CC1
",3.6317,0.808204978176,3.1791356388849246
"C[C@H](NC(=O)CC1([NH3+])CCC1)c1ccccc1Cl
",2.0719,0.865928699286,3.2322048391404716
"CCOC(=O)C1(C)CC[NH+](Cc2ccccc2Cl)CC1
",2.0881,0.866290781222,3.5674803558309978
"CCCC#CCCOS(=O)(=O)c1ccc(C)cc1
",2.89392,0.463579366166,2.4850920413765305
"CC(C)Oc1ccccc1/C=C/C(=O)c1ccc(N2CCOCC2)cc1
",4.2065,0.554412033936,2.0859310279252004
"CO[C@@H](C)[C@H](O)c1ccc(Cl)cc1
",2.4083,0.812399583849,2.7164111576426446
"Cc1nc2cc(NC(=O)C(=O)NCC[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2n1C
",2.7627200000000003,0.8245021858470001,4.083739281288437
"O=C(Nc1c2c(nn1-c1ccccc1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
",1.9078,0.593492919312,3.038872537370109
"O=C1N/C(=N\c2ccccc2)S[C@@H]1Cc1ccccc1
",3.1484,0.926409207103,2.9308798832599496
"O=C([O-])CSc1nc2cnccc2n1CC(F)(F)F
",0.8356,0.792563191617,3.0438276417493686
"C/C=C/C[S@@](=O)Cc1csc(C(C)C)n1
",3.0913,0.734647627986,3.750421180342412
"Cc1noc(C)c1CCNC(=O)N1CCCC[C@@H]1CCc1ccccc1
",4.03084,0.8202931236650001,2.6841300988445567
"Cc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2C=CS(=O)(=O)C2)cc1
",2.86072,0.602542569608,2.9459671757676347
"O=C(/C=C/c1ccc(Br)s1)NC[C@@H]1COc2ccccc2O1
",3.48,0.808540159068,2.8872136877214984
"O=C(NCc1ccc(F)cc1)N[C@@H]1CCC[C@H](O)C1
",1.9284,0.787104359862,2.63466042441841
"O=C([O-])C[C@@H]1CN(c2nc3ccccc3s2)CCO1
",0.6415,0.838530866944,3.127244322136184
"CCCCc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
",3.7806,0.816660024576,1.8380024780658781
"CCC(C)(C)NC(=O)C[S@](=O)[C@H](C)c1ccc(Cl)c(Cl)c1
",4.1079,0.807680049038,3.4495586444496027
"Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(-c3ccccn3)o2)cc1
",2.96582,0.694603494538,2.7573688680753268
"CCN(CC)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1C
",1.95552,0.808795926252,2.491563842452741
"CCN(CCC#N)C[C@@H]1COc2ccccc21
",2.39818,0.779217048734,3.0048233419278896
"C[C@@H]([NH2+]CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1Cl
",2.4397,0.8158789069869999,3.153119637306096
"COC[C@H](C)n1c(C)cc(C(=O)Cn2nnc(-c3ccccc3C)n2)c1C
",3.15716,0.591435416954,2.9441022635266094
"CCCn1c(C)nn(CN2C[C@H](C)O[C@H](c3ccc(F)cc3)C2)c1=S
",3.69111,0.7373336116249999,3.3997140723818884
"O=C([O-])[C@@H]1CN(C(=O)[C@H]2CC=CCC2)c2ccccc2O1
",0.8868,0.76857328143,3.606871511582472
"COC(=O)c1cccc(C(=O)Nc2ccnn2C2CCCCC2)n1
",2.8222,0.8663806555940001,2.330125780578648
"CC(C)N(C(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(C)C
",3.4262,0.60984361187,2.6325431628043425
"CSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1
",4.2475,0.489383799504,2.9382276013951056
"O=C(Cc1c(F)cccc1F)NC[C@@H](O)c1ccco1
",1.9501,0.885148897974,2.672078756420685
"COc1ccc(C(=O)NCc2nc(C)no2)cc1
",1.31662,0.890987889856,1.8348136160371649
"CCn1cnnc1CNC(=O)N1CCN(c2nccs2)CC1
",0.7863,0.915161085086,2.5532440302636807
"Cc1c(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
",3.21002,0.484110453039,3.0117980890283467
"CC[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21
",1.2744,0.8453674278219999,3.816537700113845
"CC1(C)CN(Cc2c[nH]nc2-c2cccc(Cl)c2)CC[S@]1=O
",3.073,0.924782148002,3.7937472717785727
"CCC[C@H]1CN(C(=O)Nc2ccccc2-n2cccn2)CCO1
",2.9051,0.935837823172,2.7518205706440533
"[NH3+]C[C@@H](Cc1nccs1)c1cccc(Cl)c1
",2.3647,0.893746330616,3.4968732853981246
"CC(C)CN(C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCO1)C(=O)c1cccc(F)c1
",4.1185,0.66341865239,2.6785501805806256
"CC[C@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccnn1CC)CC2
",1.8944,0.791151114636,3.648847722073654
"COc1ccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c(C)c1
",4.20942,0.517244957884,2.44594721689875
"O=C(Nc1cccc(Cl)c1Cl)c1ccccc1N1CCCC1=O
",4.3725,0.856637703947,1.9617080569975016
"COc1ccccc1-c1cccc([C@@H]2CCCN(Cc3ccccn3)C2)n1
",4.5318,0.6412686125079999,2.6231642250650733
"COc1ccc([C@H](NC(=O)c2ccc3nccnc3c2)C2CCOCC2)cc1
",3.5361,0.718987191477,2.709286412955379
"COCC[NH2+]Cc1cnn(-c2ccccc2Cl)c1C(F)F
",2.1731,0.7982446666349999,3.4425932944869286
"CC[NH2+][C@@H](C[C@@H](C)CC)C(C)(C)OC
",1.7995,0.673838464358,4.684779246073209
"CCOC(=O)c1ccnc(S(C)(=O)=O)n1
",0.0568,0.5535357100689999,2.3850096572654547
"N#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2ccccc21
",2.42738,0.673959499263,3.586134933336752
"CCSCC[C@@H](C)NC(=O)N[C@@H]1CCC[C@@]1(C)CO
",2.3684,0.630782859034,3.9210778664283215
"C[NH2+][C@H]1CCC[C@H]([NH+]2CCN(CC(F)(F)F)CC2)C1
",-0.7464,0.730646874415,5.628610448608057
"NC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1ccccc1
",0.1597,0.767793520414,3.6514629885209717
"Cc1nc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n(CC(C)C)c1C
",3.94294,0.7726506012790001,3.0310219498384203
"O=NN1CCC(C(c2ccccc2)c2ccccc2)CC1
",4.2119,0.754538134917,2.418874389662939
"O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1cc(Cl)cc(Cl)c1O
",3.8177,0.337392280708,2.407487422525504
"CCOc1ccc(CC(=O)NOCc2ccccc2)cc1
",2.8758,0.7895466729549999,1.7772277314031673
"Cc1noc(C)c1[C@@H](C)C(=O)Nc1cccc(Oc2ccncc2)c1
",4.2209400000000015,0.723912810523,2.740314437106836
"N#Cc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1C(F)(F)F
",3.5222800000000003,0.61803585745,2.4944025663867397
"O=C(ON1C(=O)c2ccccc2N[C@@H]1c1ccco1)c1ccccc1
",3.6181,0.7716571687989999,2.9532046759052744
"CNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CN(C(=O)c2cccnc2)CCO1
",3.25692,0.664876445325,3.034701602612955
"Cc1nc2c(cnn2-c2ccccc2)c(=O)n1C[C@H](O)CN1CCOCC1
",0.58372,0.721768636485,2.835133174769215
"CCN(CCC1=c2ccccc2=[NH+][C@@H]1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1[O-])C(C)=O
",-0.3164,0.594547144766,4.33728918358529
"Nc1nc(C(F)(F)F)nn1CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
",3.4492,0.6318897069100001,2.323589793183372
"Cc1cc(OCC(N)=O)cc2c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2
",2.38352,0.499900818821,2.5155794894636614
"COC(=O)[C@H](CC(C)C)NCc1cc(F)cc(Br)c1
",3.2655,0.799442277845,2.6199239601452344
"Cc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(CC#N)c1
",4.3322,0.877206748499,1.9944430696771305
"CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2
",2.1053,0.7573201346189999,3.776986354688884
"O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1)N1CCCCCC1
",3.0806,0.666441200546,3.159962884166585
"CC(C)[C@@H](CNC(=O)Cc1ccc(F)cc1F)C(=O)[O-]
",0.6456,0.8485537725040001,3.0174539896779944
"Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)[C@@H](C)Cl)n1
",2.08982,0.705723041814,3.3029468967233835
"CC(C)NC(=O)COc1ccc(/C=N/NC(=O)c2ccncc2)cc1
",1.7489,0.597575250441,2.0479281592535656
"CN(c1ccccc1)[C@H]1CC(=O)N(c2cccc(O)c2)C1=O
",2.1605,0.88474949861,2.674466626617283
"CC[NH+]1CCC(CCNC(=O)N2CC[C@@H](C)[C@H](O)C2)CC1
",0.1036,0.708046377179,4.458702776250006
"Cc1ccc([C@H](C)C(=O)N2CCCC[C@@H]2c2nc(O)c3c(n2)CN(C(=O)C2CC2)CC3)cc1
",3.64262,0.751445757256,3.4986977702953213
"CS(=O)(=O)N1CCC[C@@H](Cc2ccnc(Cl)c2)CC1
",2.3392,0.806274273435,2.673675671918477
"Cc1ccc(NC(=O)[C@H](C)Oc2c(C)cccc2C)cc1C
",4.3262800000000015,0.874075443174,2.250962581952269
"COc1c(Cl)cc(Cl)cc1[C@@H](Nc1ccccc1)P1(=O)OCCCO1
",5.7427,0.634047862256,3.3035545237807256
"N#C/C(C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)=C(/[O-])N1CCCC1
",0.15758,0.426877302632,3.751618774414285
"Cc1ccc2[nH+]c(N(C)Cc3snnc3C)cc(C)c2c1
",3.06706,0.737437015748,3.731257440510397
"N#Cc1c(F)cccc1S(=O)(=O)N1CCCCCC1
",2.26208,0.8373768468189999,2.0710834863401932
"Cc1ccc(OC(=O)c2ccc(NC(=O)C3CC3)s2)c([N+](=O)[O-])c1
",3.53242,0.377326607664,2.3385328039900184
"Cc1ccc(NC2CCN(C(N)=O)CC2)cc1NC(=O)C[NH+]1CCCCC1
",0.95732,0.627549172189,3.332778109690169
"C[C@@H](CNC(=O)N1CCCC[C@@H]1C1OCCO1)Oc1ccc(Cl)cc1
",3.0443,0.8575347372900001,3.1655845119423294
"Oc1ccc(O)c(C[NH2+]C2CCCCC2)c1
",1.4939,0.685267138618,3.450489278023917
"Cc1cnc(NC(=O)c2cc(C)c3c(=O)n(C)c(=O)n(C)c3n2)s1
",0.95784,0.756521362861,2.550730082096526
"Cc1ccccc1CC[NH2+]C[C@H](C#N)c1ccccc1
",2.4083,0.800720065977,3.3991745692285686
"Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/O)c1
",3.47402,0.492536233143,2.0097628112810497
"CCOC(=O)c1c(NCc2cc(C)ccc2O)sc2c1CCCC2
",4.42972,0.7533948538240001,2.2949303153022367
"COc1ccc(N(C)CCO)cc1
",1.1237,0.765039483337,1.7359359038549798
"CC(C)c1ccc(OCCNC(=O)NCc2nnc3ccccn23)cc1
",2.7309,0.636956201432,2.1965894894636597
"CCC(C)(C)NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)C2)cc1Cl
",2.6752,0.838176962914,2.745859243950191
"COc1ccc(CNCc2ncc(-c3ccc(Cl)cc3Cl)s2)cc1OC
",5.4239,0.548196099974,2.2333521505863203
"Cc1cc(C)cc(C[C@H]([NH3+])CSc2ccccc2Cl)c1
",3.90214,0.8060902608480001,3.1664754597173896
"CC(C)n1nccc1NC(=O)[C@H](C)Sc1nccn1C
",2.3168,0.860490265876,2.9309170481289786
"O=C(Cc1ccccc1F)NNC(=O)NCc1ccccc1C[NH+]1CCCCC1
",1.4676,0.561129094115,3.1961292072355114
"CCN(Cc1ccc2c(c1)OCO2)c1ccc(-c2nc(C)cc(=O)[nH]2)cn1
",2.89552,0.74366665861,2.6546460801812155
"Cc1cc(C(=O)Nc2nc3c(s2)CN(CC(=O)N(C)c2ccccc2)CC3)no1
",2.71292,0.690886034462,2.5443403617436537
"C[C@H]([NH2+]C1C[C@@H](C)O[C@H](C)C1)C1CCC1
",1.6944,0.7628189596610001,4.713260086158581
"CC(C)(C)CNc1cccc(C(F)(F)F)c1
",4.1634,0.774032173282,2.021678145678002
"Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc2ccccc2nc1Cl
",4.85542,0.285813036195,2.379631843979752
"BrCc1ccc(OC[C@@H]2CCCCO2)cn1
",2.9244,0.790470873702,2.862539925973092
"O=C(COC(=O)Cn1ccc(C(F)(F)F)n1)NC1CCCCC1
",1.894,0.8405730980480001,2.336870061435372
"CC1(C)CC(=O)C(/C=N/CCN2CCN([C@@H]3OC(=O)c4ccccc43)CC2)=C([O-])C1
",1.5475,0.545873984831,3.7684120357842463
"CC(C)CNC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)n2nnnc2N1
",2.5972,0.613093789873,3.207104831743417
"O[C@H](Cn1cnc2c(N3CCOCC3)ncnc21)c1ccc(F)cc1
",1.5356,0.781549733234,2.85807211531518
"NS(=O)(=O)c1ccccc1-c1cc(NCc2cccnc2)nc2[nH]ccc12
",2.8844,0.489368501003,2.4857549559208625
"COCC(=O)N1CCN(C(=O)Nc2cccc(C)c2Cl)CC1
",1.97092,0.928921147538,2.055459548863933
"O=C(Nc1ccccc1N1CCCCC1)C1CCC1
",3.4155,0.882407434656,1.6926833491189228
"CCOc1ccc([C@H](C)NC(=O)[C@H](C)c2ccsc2)cc1
",4.1277,0.837981229419,2.8105716158849483
"CC(C)([C@@H]([NH3+])CCc1cccs1)N1CCOCC1
",1.402,0.886802966054,3.6475094471375176
"Cc1nnc2ccc(NCc3cccc(Cl)c3)nn12
",2.69822,0.793605909201,2.2107611113566854
"C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C1
",3.2637,0.5042309162349999,3.0774942489308543
"Cc1ccc(F)cc1NC(=O)C(=O)NCCCC[NH+]1C[C@@H](C)C[C@H](C)C1
",1.5298200000000002,0.534510001306,4.0138896883062705
"Cc1nc2ccc(NC(=O)C(=O)N3CC[C@H]([N+]4=CCCC4)C3)cc2s1
",2.02122,0.663798916818,3.7009196917113862
"Cc1cc(NC[C@H]2Cc3ccccc3CN2C)n2nccc2n1
",2.50632,0.806397826489,3.082036873743938
"Cn1cc(-c2ccnc(/C=C/c3csc([N+](=O)[O-])c3)n2)cn1
",3.0172,0.539715532361,3.019031049494449
"O=C1CCCN1c1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br
",3.6549,0.7826724518379999,2.3316318381833305
"CC(C)[C@@H](O)[C@@H](C)c1cccc(F)c1
",2.9461,0.780390261094,2.8842430714370355
"CC[NH2+][C@H]1CCN(c2cccc(Cl)c2C)[C@H](C)[C@@H]1C
",2.83502,0.896841143291,4.347962777670927
"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1
",1.33932,0.565687815307,3.8312901676754985
"Cc1cncc(NC(=O)N[C@@H](C)COc2ccc(F)cc2)c1
",3.11812,0.880181489236,2.4878830037884967
"NC(=O)c1ccc(-n2cnc3ccccc32)cc1
",2.1244,0.744521598786,1.7979461952226838
"Cc1cc(C)n2cc(CS[C@H](C)c3cccs3)nc2n1
",4.40204,0.684764214718,3.3474666395901487
"COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1
",2.4187,0.698173263974,2.8239769142887368
"C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc([N+](=O)[O-])cc1
",3.9839,0.247605573432,2.7205240595896303
"CCOC(=O)c1sc(NC(=O)N2CCSC[C@@H]2C)c(C(=O)OCC)c1C
",3.37912,0.748164031699,2.995121942831556
"CCC[NH2+][C@@]1(C(N)=O)CCC[C@H](Sc2ccccc2Br)C1
",2.6813,0.803411268625,4.409800038309982
"CC[C@@H](Sc1ccccc1)C(=O)N1CCN(C(=O)CO)CC1
",1.2204,0.8382241347730001,2.6145194802152965
"C[NH+](C)[C@@H](CNC(=O)c1ccnc(Cl)c1)C1CC1
",0.3879,0.775796339342,3.783671715121635
"CC(C)c1ccc([C@@H]2C[C@H]2[C@@H](C)[NH3+])cc1
",2.5439,0.781979761957,3.71557378221862
"CCNc1cc(C)ccc1C(=O)N[C@H](C)c1ccco1
",3.51082,0.855438991506,2.495775184992116
"CCOC(=O)c1ccc(NC(=O)c2c(C)cccc2C)c(O)c1
",3.43804,0.655523256573,1.920759553193612
"CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)c1C
",2.48034,0.354562838362,2.3072346898970317
"O=C([C@H]1CCCO1)N1CCOC2(CCCC2)C1
",1.337,0.700459786904,3.5187333390638886
"O=C(NCCc1nc2ccc(F)cc2[nH]1)[C@H]1C[C@@H]1c1ccc(F)cc1
",3.3035,0.7349529850220001,2.9175941273269452
"CNc1cc(-c2ccccc2F)nc2ccnn12
",2.5771,0.7488483467820001,2.415697674512625
"CC[C@H]1CN(CC(=O)NC2CC2)c2ccccc2O1
",1.9426,0.904400080041,2.6180109888028493
"C[C@H]1CN(C(=O)Nc2ccccc2C(C)(C)C)C[C@H](C)O1
",3.6252,0.835772005132,2.8292017949832804
"Cc1cc(C(=O)CN2CCO[C@H](c3ccccc3)C2)c(C)n1C1CC1
",3.69604,0.7582899535050001,2.7376134620255783
"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",4.2416,0.722907986307,4.212037581464891
"CC(C)(C)OC(=O)c1cccc(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)c1
",4.1495,0.760015130105,2.9615941310417875
"CC(C)Cn1nccc1NC(=O)CCC(=O)N1CCOCC1
",1.1166,0.865175711413,2.3142352678567324
"CCS[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccnn1C(C)C
",2.583,0.807237760461,3.5024708852779813
"Cc1cccnc1C[NH+]1CCC[C@H]1c1c(C)n[nH]c1C
",1.64996,0.898911025045,4.594810812047812
"C[NH+]1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C[C@@H]1CCO
",2.2136,0.830292562457,3.7071498965577128
"Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1C#N
",3.3273,0.753284286021,3.2388867694281758
"CS(=O)(=O)c1cc(F)ccc1N1CCC[C@@H](C(=O)[O-])C1
",0.1955,0.816429179177,3.0478547637466944
"CC(C)[C@@H](NC(=O)N1CC[C@H](C)[C@@H](O)C1)c1ccccc1
",2.7960000000000003,0.893535628166,3.103177083225794
"COC(=O)Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
",-0.3557,0.548180568634,3.4205878962420915
"CS(=O)(=O)[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C2CC2)C1
",0.8594,0.834025452498,3.3220184422850783
"CN1CC[C@H](NC(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)C1=O
",2.1396,0.922793993694,2.8613952477393454
"C[C@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(OCC(N)=O)cc1
",2.0314,0.916877968426,2.666848682616949
"COc1ccc(C[C@H](C)[NH2+]Cc2nc(C)sc2C)cc1OC
",2.47174,0.851465650008,3.540598685357061
"CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)C1=NNC(=O)CC1
",2.5157,0.8812437046889999,3.2356069614838674
"CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1snnc1C)CC2
",2.04812,0.632343654846,2.658433598707292
"C[C@H](CNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1cccs1
",1.4654,0.8996536893420001,3.595606394189049
"COc1ccccc1-c1ccc(CN(C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1
",2.8596,0.8953411208609999,3.8320062404205606
"NC(=O)CC1CC[NH+](CCOc2cccc(Cl)c2)CC1
",0.8891,0.8317180512919999,3.5212380625979147
"C[C@@H]1COCCN1C(=O)NCCC1CCCCC1
",2.3871,0.8403192696359999,2.7150078460237013
"COCCNC(=O)CN[C@H]1CCCc2ccccc21
",1.4162,0.770190625244,2.4720720144438757
"COCCNc1c(F)cc([N+](=O)[O-])c(N)c1Br
",2.1369,0.3776411654070001,2.7367958126097864
"CC(C)CN(c1ccccc1/C=C/C(=O)[O-])C1CCCC1
",2.8547,0.749714877147,2.8168668277333437
"CC[C@@H](C)CN(C)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1
",3.0373,0.898514881165,2.6511887623236223
"COc1ccc(-c2nnc(S[C@H]3CCOC3=O)n2-c2ccccc2)cc1
",3.3505,0.632479233156,2.6520627223263378
"[S-]c1nnc([C@H]2CCCO2)n1-c1ccc2c(c1)OCCO2
",1.7958,0.794157438827,3.518709222368898
"CSc1nc([O-])c(C(=O)Nc2ccc3nc(C4CCC4)[nH]c3c2)cc1C#N
",3.14488,0.664345278554,2.9788893221619084
"COC(=O)[C@H]1[C@@H](NC(=S)NC[C@@H]2C=CN=N2)S[C@@H](C)[C@H]1C
",1.6853,0.608970083605,5.238676386215358
"O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1OCc1cccnc1
",4.1168,0.719941744313,2.325378461838021
"COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(OC)cc6OC)[C@H]45)[C@H]3C2=O)cc1
",2.887,0.648895797938,4.570963669530519
"Cc1sc(NC(=O)c2ccccc2)c(C(N)=O)c1C
",2.71614,0.8985936720799999,1.8143477600925628
"C[C@@H]1CCCC[C@H]1OCCNC(=O)Cc1ccc(-n2cccn2)cc1
",3.1263,0.776971891957,2.9506073254302105
"CC(C)C[NH+]1CCC(NC(=O)Cn2nc3n(c2=O)CCCCC3)CC1
",-0.4093,0.786709416241,3.6635441939231224
"CC(C)[NH2+][C@@]1(C(N)=O)CCC[C@H](OCC2CC2)C1
",0.5515,0.7417268176549999,4.444971700187743
"COc1cccc([C@@H](C)[NH+](C)CC2CC[NH+](C)CC2)c1
",0.1956,0.8068914116789999,5.080963631596685
"COC(=O)Nc1ccc(NCc2c(Cl)cccc2N2CCCC2)cc1
",4.7306,0.774005267228,2.0331781592535645
"COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc3c(C)[nH]nc3c2)cc1
",3.05202,0.724252640297,3.165948303415965
"CC[NH+](CC)[C@H](C)CNC(=O)N[C@H](C)[C@@H]1CCCO1
",0.1663,0.634400549035,4.532390884179802
"COc1ccc(NC(=O)N[C@H](C)c2ccc(C)cc2)cc1
",3.88632,0.8655105651680001,1.9866460394610463
"O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1
",-0.5918,0.813484619163,3.410353659780436
"Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](CCC[NH+](C)C)c2N)cc1
",0.7016399999999999,0.326681855663,3.572218053005896
"CNC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl
",2.2825,0.841668099704,2.116784059004013
"O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2
",4.7898,0.603982447129,3.3113063773613947
"Cc1ccc(-c2nc(CNc3nc(N)c(C)c[nH+]3)[nH]c2-c2ccccn2)cc1
",3.1589400000000003,0.491833756297,3.2854092540643736
"COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br
",4.7495400000000005,0.604295399094,2.182469921521223
"O=C(CN1C(=O)NC2(CCCC2)C1=O)N(CCc1ccccc1)Cc1cccs1
",3.184,0.7013285982899999,2.8053350254076164
"O=C(NC[C@@H](O)CO)Nc1cc(-c2ccccc2)on1
",0.8163,0.65718836787,2.6065856679302293
"C[C@@H](NC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1ccccc1Br
",3.4161,0.82526509272,2.983563591067922
"Cc1ccc2c(c1)C(=O)N(CCCC(=O)N[C@H](c1ccccc1)c1nccn1C)C2=O
",3.01052,0.593959447453,2.719446984311966
"Cc1cn2c(=O)c(C(=O)NCCCOCc3ccco3)cnc2s1
",1.99412,0.664175450503,2.61094584746828
"CCc1ccc(C[NH2+]Cc2ccc(OC)cc2)s1
",2.5827,0.8483978177179999,3.0411257810215013
"COc1ccncc1NC(=O)CN(CCc1ccccc1)C(C)=O
",2.1199,0.8486410422220001,2.04599275874115
"CCC(CC)[NH2+]C[C@@H]1CCC[C@H]1NS(C)(=O)=O
",0.4563,0.715222538854,4.4893241050978805
"Cc1c(C(=O)Nc2ccc(Br)nc2)cnn1C(C)C
",3.18222,0.8699034695110001,2.41587261216357
"Cc1cc(C)n(-c2ccc(NCC[S@@](=O)Cc3ccccc3)nn2)n1
",2.63994,0.7028637961030001,3.048171614788308
"CCOC(=O)C1(c2nc3c(C)cccc3s2)CC1
",3.19942,0.784552806912,2.533091118299607
"Cc1cccc(N2CC[NH+](CCC(=O)N3CC[C@H](O)C3)CC2)c1
",-0.31678,0.828500426047,3.814012074662424
"O=C(N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1)N1CC[NH+](CC2CC2)CC1
",1.3659,0.840015877757,4.221644765229347
"O=C(CCc1ccccc1)N1CCCN(S(=O)(=O)CCC2CC2)CC1
",2.2834,0.7471828768150001,2.104514074746524
"C[C@H](NC(=O)C(=O)Nc1ccc(CC#N)cc1)C(=O)NCc1ccccc1
",1.5122799999999998,0.681193519898,2.46977862789908
"Cc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1C[NH2+]C1CCSCC1
",1.57354,0.926283842012,4.728806896197857
"O=C(NCCO)/C(=C\c1ccsc1)NC(=O)c1ccccc1
",1.6275,0.714899522745,2.214358522021921
"CN[C@@H]1C(=O)Nc2cc(N(C)Cc3ccoc3)c(Br)cc21
",2.8911,0.883233713058,3.473363901260264
"C[C@H](CCCO)NC(=O)c1c[nH+]cc([O-])c1
",-0.5349,0.7325721616069999,4.4371431546592985
"COc1ccc([C@@H](C)[NH2+][C@H]2CCCC[C@@H]2OC2CCCC2)cc1NC(C)=O
",3.5484,0.747771479442,4.005055979800615
"CNC(=O)c1ccc(N(CCC(=O)[O-])C2CC2)[nH+]n1
",-1.6359,0.7045544312369999,4.1129743873115
"CCNc1cc[nH+]c(CN2CC[C@H]3CCCC[C@@H]3C2)c1
",2.9446,0.906086496698,4.072640401013708
"COc1ccc(Cl)c2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21
",1.5523,0.84176656803,4.056749424985877
"CCc1cc(N(CC2CC[NH2+]CC2)C(C)C)nc(C)[nH+]1
",0.95472,0.884421732879,4.831747938248581
"C[C@H]1C[C@@H](NC(=O)c2sccc2C2CC2)CN1c1ccccc1
",4.0227,0.887120945823,3.082547524263996
"O=C(CSc1nnc(-c2ccccc2)o1)N1CCC[C@H]2CCCC[C@@H]21
",4.0099,0.746420220753,2.9166185036263217
"O=C(CCCn1c2ccccc2c(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",4.1919,0.230077948045,2.2678799424542166
"CCC1(CC)[C@H]([NH2+][C@@H](C)c2ccc(S(N)(=O)=O)cc2)C[C@H]1OC
",1.5521,0.796100508858,4.399767502901881
"C[C@H]1CCCC[C@H]1NC(=O)NCc1noc2ccccc12
",3.2057,0.8968576576039999,2.949408989514376
"C=C(Cl)CN1C[C@@H](c2ccccc2C)OC[C@H]1C
",3.50932,0.8104753832260001,3.362231009449908
"O=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCC2)NCc1ccc(F)cc1
",2.9209,0.471962271373,2.433239097345401
"C/C(=C/C(=O)N(C)C1CCS(=O)CC1)c1ccccc1Cl
",3.1128,0.79042207818,2.947069349875141
"C[C@@H]1OCC[C@H]1C(=O)Cc1nc2ccccc2o1
",2.3644,0.8332636162289999,3.3639037313434006
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(-c2nnn[n-]2)c1
",2.3214,0.6004308412039999,2.9104871604561366
"C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(OC)c1
",2.2258,0.465250061955,2.8507834273569306
"O=C1C[C@H](C(=O)NCc2ccnc(OC3CCC3)c2)c2ccc(F)cc2N1
",2.8942,0.842371297218,2.9654074543358018
"CCNC(=O)C1CCN(C(=O)Nc2cccc(Cl)c2N(C)C)CC1
",2.786,0.870062855677,2.180791545248761
"COc1ccc(Sc2cc3c(cc2[N-]S(=O)(=O)c2ccc(Cl)cc2)n(C)c(=O)n3C)cc1
",5.0843,0.36222532254,3.1076263923527225
"CC(=O)c1c[nH]c(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)c1
",2.8597,0.641295386712,2.5511453352087337
"O=C(c1cc(Cl)ccc1Cl)c1ccccc1C[N+]1=CCCC1
",4.6015,0.565163979159,2.7999453352087347
"C[C@@H]1C[C@](C[NH3+])(N(C)C2CC2)CS1
",0.5867,0.737976413767,4.986310058741545
"CCN(C(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C(C)C)c1ccccc1
",4.5111,0.43521244774,2.6668206747536183
"O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)N1CCc2cc(F)ccc2C1
",3.765,0.712557915296,2.2459574145703454
"Cc1nn(-c2ccccc2)c(C)c1Nc1ncc(Br)cn1
",3.78524,0.761997911542,2.243835928124477
"Cc1nnc(SCC(=O)N[C@H]2CCC[C@H](C)C2)n1Cc1ccccc1
",3.42182,0.787520404041,2.8326883580961764
"CC[C@@H](CNC(=O)N1CCOC[C@@H]1C)Oc1cccc(F)c1
",2.4134,0.908563746188,3.1300979480889204
"Cc1noc([C@@H]2CCCN(C(=O)c3cccc4cc[nH]c34)C2)n1
",2.87912,0.783283599641,2.9116485844213216
"C#CCN(CC(=O)NC(C)(C)C)[C@H]1CCc2ccccc21
",2.5238,0.860454551733,2.994204516285216
"Cc1noc(C)c1[C@H](C)N[C@H]1CCC[NH+](C(C)C)CC1
",1.78784,0.889762386242,4.777315503663722
"Cc1ccc(C(=O)Nc2nc[nH]n2)cc1F
",1.50452,0.813018845604,2.630302321502178
"CCCCNC(=O)c1ccc(F)c(Br)c1
",3.1181,0.828713229093,1.6922265521997881
"COc1ncccc1C(=O)NCc1ccc(OCc2cccnc2)cc1
",2.9942,0.702501860919,1.9519159267106223
"COc1ccc(C2(C(=O)N3CC[C@@H](c4ccccc4)C3)CCOCC2)cc1
",3.7595,0.803807253872,2.684387163234499
"CCOc1cc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)ccc1OC(C)=O
",2.99812,0.36018735565399995,2.3813410010639817
"O=S(=O)(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cc(Cl)ccc1Cl
",4.8015,0.5680113344650001,2.1315885988140053
"C[C@@H]1CCC[NH+](CCNC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)C1
",-0.7456,0.562350217713,4.807303782889603
"Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1
",2.54822,0.786319281137,1.9495473504709635
"CO[C@]1(C)C[C@@H](NC(=O)N2CCCN(c3nccs3)CC2)C1(C)C
",2.5684,0.906270015743,3.6731313495605264
"C=CCn1c(SCc2cnc(C)cn2)n[nH]c1=O
",1.14812,0.654745014744,2.8050814893403317
"CCCn1c(Nc2ccc(C(=O)NC)cc2)nc2sc3c(c2c1=O)CCCC3
",3.85,0.665085364067,2.393361006201124
"COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1cc(F)ccc1C
",2.00012,0.8187764045620001,2.4976300479948854
"c1csc(-c2noc(-c3ccc4cc[nH]c4c3)n2)c1
",3.9464,0.5776871226129999,2.320105623686461
"Cc1cc(C)n(-c2ccc(N3CCS[C@@H](C)[C@@H]3C)nn2)n1
",2.60934,0.850750882665,3.6099992560414016
"CCC1(C(=O)c2ccc(Cl)cc2)CCCC1
",4.4931,0.6761272323459999,2.149690013809872
"Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(F)(F)F)CC1CC1
",3.5222,0.808717920475,2.6933274652815253
"O=C(CSc1nccn1C1CC1)N1CCC[C@@H]2CCCC[C@@H]21
",3.4913,0.7796466333580001,3.1416181714139833
"Cc1ccccc1Nc1c(-c2ccccn2)nc2cnccn12
",3.84332,0.6047078754699999,2.3357748408471366
"CCO[C@H]1CCC[NH+](CCC(=O)NC2CCCCC2)C1
",0.9092,0.772228622322,4.222748408027151
"COCc1ccccc1[C@@H]1OCCC[C@@H]1C[NH2+]CC(C)C
",2.5201,0.8366711359800001,4.03175228081324
"CC1(C)CN(C(=O)c2ccccc2S(C)(=O)=O)CCO1
",1.3411,0.835260337828,2.26914912872477
"Cc1cc(C[C@H](C)N[C@@H](Cc2ccncc2)C(F)(F)F)n[nH]1
",2.8073200000000003,0.856671501889,3.5634123076056587
"CC[C@H](C)N(CC)S(=O)(=O)c1ccc([C@@H](C)[NH3+])cc1
",1.7986,0.871973194848,3.4809460654440496
"O=S(=O)([N-]c1cncnc1)c1ccccc1
",1.8707,0.817270382291,3.3193902813683986
"CC(C)[C@@H]1CCc2ccccc2N1C(=O)c1csc(-c2cnccn2)n1
",4.2177,0.670338828141,3.0805140988445583
"COc1ccc(C2([NH2+]Cc3ccc(N4CCOCC4)cc3OC)CCCC2)cc1
",3.0733,0.770746786084,3.0574741522904567
"O[C@@H]1CCCc2cc(O[C@H]3CCOC4(CCC4)C3)ccc21
",3.5368,0.883183971264,3.8685128170541634
"CCc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1
",3.39372,0.548655869469,3.2023001311651136
"O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
",3.8553,0.5591969698,2.742319900163931
"C[C@@H](CN1CCCC1=O)NC(=O)NC1CCCCCCC1
",2.4094,0.836555891203,2.627852075966913
"CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccc(F)c1C
",1.49202,0.7245463862170001,2.810461005864361
"C/C(=N\NC(=O)c1ccc(Cl)cc1Cl)c1ccc(NC(=O)C2CCC2)cc1
",4.886,0.526792075201,2.008409654145714
"Cc1csc(CCCCNC(=O)N2CCC[C@@H](CN3CCOCC3)C2)n1
",2.52802,0.737576899518,2.8839639369012384
"C[C@H](N[C@H](C)[C@H](O)c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)[nH]c2c1
",2.9071,0.568025077612,3.4288440000889384
"Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1
",2.73212,0.656426206156,2.015708928484335
"COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C#N)c4)nc23)c1
",3.71438,0.381270999345,2.6077166522790467
"CC(=O)NCC1CCN(C(=O)Cn2nc3ccccn3c2=O)CC1
",-0.1293,0.871722405479,2.367520813039791
"COC(C)(C)c1noc(Cc2csc(N3CCNC3=O)n2)n1
",1.528,0.905067615648,3.1230784440353916
"COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2c2ccccc2)oc1C
",2.90042,0.7868066668800001,2.810720260672868
"CCOC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O
",2.9568,0.637303089205,2.2710566960507563
"COc1ccc(CN(C)C(=O)Cc2ccc(F)cc2)cc1OC(F)F
",3.6368,0.743004855343,2.0107381926983816
"CCC[NH+]1Cc2cccc(N[C@H](C)C(=O)NCc3ccccc3C)c2C1
",2.42032,0.7166164728479999,3.9116963411129237
"CCOC(=O)c1sc2nc(-c3ccsc3)[nH]c(=O)c2c1C
",3.19822,0.741064727449,2.481332277537776
"CCCCc1nnc(NC(=O)COC)s1
",1.4656,0.8098239558849999,2.1231770748478738
"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccc(N(C)C)cc1)C2=O
",1.8695,0.7783351953290001,3.4312190777538367
"C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O
",3.4862,0.656867985913,2.7187155651960104
"Cc1nc(N2CCCCC2)ncc1C(=O)NC[C@H]1CCCO1
",1.68412,0.923934430169,2.677282197336885
"O=C(c1ccc(F)cc1F)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
",4.1903,0.628920476227,2.1059076599418307
"COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c1
",3.8417,0.613158722118,2.5978304973227075
"Cc1cc(C)c2c(-c3ccccc3)nn(-c3ccccc3)c2n1
",4.70434,0.512924938361,1.9403985559818704
"CC[C@@H](NC(=O)N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(C)c(F)c1
",3.54272,0.776951029473,3.1973132021911836
"C[NH+]1CCC[C@H](Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)C1
",0.5601,0.575273895147,4.323146844436476
"O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(N2CCCC2=O)cc1
",4.0506,0.671710403728,2.2315686232980845
"Cc1nc(Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc(-n2cccn2)n1
",5.58344,0.314330525244,2.576121374289709
"NC(=O)c1ccc(CNC(=O)C2(c3cccc(Br)c3)CC2)o1
",2.489,0.855160732897,2.3978908225083195
"CCN(C)c1ccccc1NC(=O)[C@H]1SCCc2ccccc21
",4.1118,0.882771831286,2.9967701166204663
"O=C(/C=C/c1ccc(F)cc1)N(CCC(F)(F)F)C1CCC1
",4.1724,0.566691210403,2.3522195110329123
"CC1CCC([NH+]2CCC[C@@H](NC(=O)C(C)C)C2)CC1
",1.3846,0.8042386236669999,4.509208997229246
"Cc1ccsc1CNC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
",2.07592,0.779224001878,3.3850990279251985
"CC[C@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)cc1
",4.187119999999998,0.826631285046,2.271000802757364
"Cc1ccc(C(=O)CCC(=O)N2CCC(c3n[nH]c4nccnc34)CC2)cc1C
",3.3388400000000003,0.661289312089,2.6721720577584818
"Cc1nc(N)sc1C(=O)N1CCC[C@@H](C[NH+]2CCCCC2)C1
",0.95472,0.883296101924,4.107808845688533
"Cc1nc(C2CC[NH+](CC(C)(C)C)CC2)n[nH]1
",0.92152,0.8153246428990001,4.288752670220262
"O=C([C@H]1CCC[NH+]1Cc1ccccc1)N1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21
",-0.2405,0.795999039865,5.742027175237648
"CC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C[NH+](C)C2CCCCC2)cc1
",3.6307,0.702999641071,4.164593380917951
"CCCn1cc(C(=O)N2CCCCC2)c2nn(-c3ccccc3)c(=O)c-2c1
",3.1749,0.704112650241,2.34100051805104
"C#CCn1c(CCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
",3.0606,0.645225301383,2.158405489463661
"NC(=O)c1c(Cl)cccc1NCC(=O)N1CCC[C@@H]2CCCC[C@@H]21
",3.032,0.867124128679,3.001812007357516
"C[C@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)C[C@H]1[NH+](C)C
",-2.1282,0.6390532885069999,4.348195732985861
"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cc3c(cc2Cl)OCCO3)[C@@H]1C
",2.9906,0.7807257530480001,3.2741791362571178
"Cc1cccc([N+](=O)[O-])c1NC(=O)COc1ccc(F)cc1Br
",3.82232,0.609349182838,2.0177243883584493
"CC(C)n1nccc1NC(=O)NCc1ccc(-c2ccccc2C#N)cc1
",4.3243800000000014,0.681746042593,2.230953334465396
"CCC[NH2+][C@@H](COCC)c1ccc(Br)cc1
",2.5001,0.817998083063,3.828694623190767
"CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1
",3.7495,0.512810451797,2.3377108877501183
"Cc1ccc([C@@H](CCl)Cc2nc(C)c(C)s2)cc1
",4.63346,0.710638651913,2.9021326507574265
"C[C@H](C(=O)/C=C1/N(C)c2ccccc2C1(C)C)[N+]12CCN(CC1)CC2
",2.4015,0.623723124852,4.472110549894655
"O=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)[C@@H]1CCCO1
",4.1978,0.377032302614,2.7340390219214807
"CCOC(=O)CC[C@H]([NH3+])Cc1cc(Cl)cs1
",1.8978,0.8013060057610001,3.752425672141817
"Cc1cc2ncn(CC3CCN(C(=O)C(C)(C)CCl)CC3)c2cc1C
",4.15674,0.737153385535,2.5994726408589166
"C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl
",4.2435,0.609928332421,3.129927135277983
"COCCn1cc(C(=O)NC(C)(C)C)c2ccccc21
",2.8160000000000003,0.92518001267,2.072592718468361
"C[C@@H]1CC[NH2+][C@@H]([C@@H]2CCOC3(CCCC3)C2)C1
",2.0877,0.746619733689,5.338084717675555
"O=C(c1ccco1)N1CCC(NC(=O)N2CCc3cc(F)ccc32)CC1
",2.7956,0.893218937821,2.29196548946366
"Cn1c(SCC(=O)NCCc2cccs2)nnc1-c1cccnc1
",2.3896,0.656207514793,2.2420600567372717
"Cc1ccc(N2C[C@@H](C(=O)N3CCc4ccccc4C3)CC2=O)cc1
",2.93282,0.8395802665180001,2.4522696917113858
"CCOC(=O)[C@@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)CN1c2ccc(F)cc2CC[C@@H]1C
",-0.324,0.663368362003,4.123339499261983
"NS(=O)(=O)c1ccc(NC[C@@H](O)c2ccco2)cc1C(F)(F)F
",2.0913,0.768844196408,2.9618654245383538
"Cc1ccc(N2C(=O)/C(=C\c3cc(Br)c(Br)o3)C(=O)N=C2O)cc1
",3.98382,0.530917865119,2.6915216151788286
"NC(=O)[C@H]1CCN(C(=O)C2(c3cccc(Cl)c3)CCCC2)C1
",2.4856,0.928746659772,2.740870100562692
"Fc1ccc(CC[C@H]2CCCN(c3nccs3)C2)c(F)c1
",4.2705,0.804103484489,2.7435128956390447
"CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3)cc2C1
",3.1759,0.859077988002,2.086930227082206
"Cn1ncc2c(=O)n(CCN3C(=O)c4ccccc4C3=O)cnc21
",0.4262,0.6657891362830001,2.2790601795556302
"C[C@@H]1CC(OCC2(CS)CC2)C[C@H](C)C1
",3.5377,0.707169111829,4.042099861017868
"CNc1cccc(CN2CCc3sccc3[C@@H]2C)[nH+]1
",2.7232,0.927755719938,4.14090865780052
"O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1)c1ccccc1
",4.2906,0.56543449695,2.9236476233281223
"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1
",3.31868,0.6895126009270001,3.157119624890412
"CC[C@]1(C2CCN(C(=O)c3ccc([O-])nn3)CC2)NC(=O)NC1=O
",-0.6094,0.7407351941789999,3.690546207860008
"CC[S@](=O)CC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1
",2.8309,0.8347395975949999,2.9630990711571243
"Cc1cc(N)n(-c2cc(N3CC[C@@H]4[C@H](CCC(=O)N4C4CC4)C3)ncn2)[nH+]1
",0.95172,0.8831845689100001,4.34755798885246
"C[C@H]1C[C@@H](C)C[NH+](CC(=O)Nc2ccc3c(c2)OCCCO3)C1
",1.3472,0.893784064047,4.249248712015348
"Cc1nn(C)c2ncnc(N(C)Cc3cc(-c4ccccc4)on3)c12
",2.96312,0.565712458793,2.5359300823304882
"COc1cc(OC)cc(C(=O)Nc2ccc3nc(-c4ccncc4)[nH]c3c2)c1
",3.8944,0.534967871114,2.1355784848336032
"CC(C)OCc1c(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)oc2ccccc12
",2.5116,0.8121176098649999,2.910430263526612
"Cn1nncc1CN(Cc1ccccc1C(F)(F)F)C1CCCC1
",3.7787,0.807144813821,2.6908631207321
"CSC[C@@H](C)N(C)C(=O)Nc1ccc(C(C)=O)c(C)c1
",3.4128199999999995,0.829490954868,2.875805223349982
"O=C(CCCNc1cnc2ccccc2n1)NC1CC1
",2.1005,0.79203043939,2.0553041243039054
"COc1ccc(C[NH2+]Cc2cccc(C)c2)cc1OC(F)F
",2.86862,0.8469137171960001,2.918977203340603
"O=C([O-])c1cccc(-c2ccc(/C=N\O)o2)c1
",1.1182,0.492271437137,2.7930435049174798
"O=C([C@H]1CCCN(c2ncccc2C(F)(F)F)C1)N1CC[C@H](O)C1
",1.91,0.896648982449,3.0804828995031213
"CC(C)c1cc(C(=O)Nc2ccc(N(C)C)nc2)n[nH]1
",2.2464,0.8977520841769999,2.466342089097731
"Cc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1C
",3.08094,0.640901278101,1.8409781706277373
"COCc1cc(C(=O)NCC2([NH+]3CCSCC3)CCCC2)no1
",0.4953,0.805029241267,4.015352172514592
"CN(CC[NH+]1CCCC1)CC(=O)N(C)CC1CCCCC1
",0.6356,0.760133204525,3.691137466586016
"O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+](CC3CCCC3)CC2)CC1
",0.2302,0.6717064597050001,4.201452957081568
"O=C(Nc1ccnn1C1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1)c1ccccc1
",2.6054,0.4903920858199999,3.1847478152704305
"CCC[C@]1(CO)CCCN(c2ccc(C[NH3+])cn2)C1
",1.2025,0.850023732273,3.5864853477772094
"COC(=O)c1ccc(/C=C/C[NH2+]C(C)C)cc1
",1.4582,0.7915778686570001,2.9732325392873644
"CC(=O)c1cccc(OC(=O)CCCc2c[nH]c3ccccc23)c1
",4.2988,0.400976362488,1.9853545431204545
"C[C@H](NC(=O)c1cccs1)C(=O)N1CCc2sccc2[C@H]1C
",3.0738,0.926408502943,3.1298768562775034
"OCC[C@H](Nc1ccc2nnc(-c3ccccc3)n2n1)c1cccs1
",3.3884,0.545933902992,2.9162283195700134
"CN1CC2(CC[NH+](Cc3nn(C)c4cccc(Cl)c34)CC2)OC1=O
",1.2262,0.8974652008930001,4.404840626040597
"CN(CC1CCCCC1)C(=O)CSc1ncn(-c2ccccc2)n1
",3.3981,0.738838119591,2.332455661132876
"CN(Cc1nccs1)S(=O)(=O)c1ccc(C#N)cc1
",1.83548,0.8675216422609999,2.30999495223279
"COc1ccc(CN2CC[NH2+]C3(CCCCC3)C2)cc1O
",1.4827,0.895459838732,3.7597139044662815
"Cc1cc(C)c2nc(NN)c(-c3ccccc3)cc2c1
",3.80424,0.529216256487,2.155669641545284
"O=S(=O)(/N=C(\[O-])CCc1nc(-c2cccnc2)no1)c1cc(F)ccc1F
",1.4901,0.463763821298,2.9271648282347837
"c1ccc([C@@H]2CN/C(=[NH+]\Cc3cccs3)S2)cc1
",1.7624,0.8991956887170001,3.928003112295889
"CN(C)C(=O)c1ccc(CN2CCO[C@H](c3ccc(Br)cc3)C2)[nH]1
",3.0525,0.860384014077,3.0270017120134503
"CC[C@@H]1CCc2sc(-c3nnc(SCc4nnnn4-c4ccccc4)n3C)cc2C1
",4.3265,0.400770916657,3.157758222538668
"O=C(Cn1ncc2ccccc2c1=O)NNc1nc(-c2ccccc2)no1
",1.5898,0.522691610323,2.3665343357425983
"CC1(C)CC2=C(CO1)C1=NN[C@@H](SCC3[NH+]=c4ccccc4=[NH+]3)N1[C@H](Nc1ccccc1)[C@@H]2C#N
",-1.25072,0.443978572448,5.5707075349447885
"Cc1cc(=O)n([C@H](C)C(=O)NN)cc1[N+](=O)[O-]
",-0.38418,0.334449045931,3.2042990233892863
"CCCNC(=O)c1ccc(Oc2ccccc2OC)o1
",3.2203,0.865363288001,2.0429668075371854
"Cc1ccc(C(=O)NNC(=O)c2cccc(C)n2)c(O)c1
",1.47884,0.7359534854369999,2.031888713270366
"C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1OC
",3.7064,0.307326168837,3.204193297957759
"O=C(N/N=C/c1ccccc1)C1=NN=C(c2cccc3ccccc23)C1
",3.5389,0.559344730648,2.458099819133992
"C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N2
",3.7058,0.332918779412,3.275534878911227
"CO[C@H](C)C(=O)NCc1ccc(S(C)(=O)=O)cc1
",0.7412,0.8716314823960001,2.2953992661420437
"O=C([C@@H]1Cc2ccccc2O1)N1CCc2[nH]c3ccccc3c2C1
",3.0563,0.7406707676469999,2.731674119763113
"COC(=O)Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1
",2.52608,0.877353781513,1.7085955656234812
"COC(=O)[C@H](Nc1ccc(C(N)=O)cc1)c1ccccc1Cl
",2.7651,0.8258605002949999,2.394044082582786
"Cc1c(C(=O)[C@H](C#N)c2nnc(-c3ccccc3)n2C)sc2ccc(F)cc12
",4.6344,0.455157498454,3.0617717645596256
"Cc1oc2nc[nH]c(=O)c2c1C(=O)NC[C@@H]1CCCO1
",0.73332,0.8764586906890001,3.0707184614524974
"COc1ccc(F)cc1NC(=O)c1nc(C)c(C)[nH]c1=O
",1.7867400000000002,0.909070367865,2.1841432155738687
"O=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
",2.1013,0.603897235384,1.8114846056240983
"C[C@H](CNC(=O)[C@H]1CCCO1)NC(=O)[C@@H]1CCCO1
",-0.0347,0.7566799356080001,3.357914059722209
"CC(C)N(C(=O)[C@H]1CCO[C@H]1C)C1CCC1
",2.2009,0.7387895179680001,3.5831736115791344
"Cc1ccc2nc(NC[C@H](C)[NH+]3CCCCC3)sc2c1
",2.47392,0.905002524469,4.002685444560132
"Cc1noc(C)c1CN1CC[NH+](Cc2ccccc2N2C[C@@H](C)O[C@H](C)C2)CC1
",1.80574,0.8367361471670001,4.167762933153454
"COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21
",2.4807,0.409700923889,2.322955842692941
"CC1(C)Oc2ccc(NC(=O)NCc3cn(-c4ccccc4)nn3)cc2O1
",3.0963,0.7321549989120001,2.399646080181217
"O=C(NC[C@@H]1CCCN(c2ncccn2)C1)[C@H]1Cc2ccccc2O1
",1.8129,0.92727146182,3.036535551443368
"CNc1cc(-c2cncc(SCC(=O)[O-])n2)c2cc[nH]c2n1
",0.9036,0.684013042247,3.337479401142801
"CCCN1C(=O)c2ccccc2N[C@@]1(C)C1CC1
",3.0905,0.874845650059,3.108440343065121
"CCn1nccc1/C=C/CC[NH2+]C(C)(C)C
",1.6682,0.761800092449,3.9114040697539263
"C[C@H](O)CCNC(=O)Cc1cc[nH]n1
",-0.1607,0.6330579995269999,3.3916712305759926
"COc1cccc(CN2CCCC3(CC[NH2+]CC3)C2=O)c1
",1.1612,0.918908859921,3.6302046989177335
"Cc1ccc(NC(=O)[C@@H](Cl)c2ccccc2)c([N+](=O)[O-])c1
",3.82182,0.513552287373,2.385434489760017
"C[C@@H]1CN(C(=O)Nc2c[nH]nc2-c2ccccn2)CCN1CC(F)(F)F
",2.572,0.871068042626,3.392161432880385
"CCSC[C@H](C)N(C)C(=O)c1cc(-c2ccc(C)cc2)no1
",3.86362,0.7851288443340001,3.011482670224652
"CC[C@H](CS(=O)(=O)c1ccccc1)[NH2+][C@@H]1CCOc2ccccc21
",2.3261,0.874338372628,3.774485644973096
"CC(C)Oc1ccccc1CC(=O)Nc1c(F)cccc1Br
",4.5566,0.805769887129,2.003581869166581
"CN(C)c1ncc(CNCc2ccc(Cl)cc2)s1
",3.1523,0.8999143675139999,2.161061579838069
"Cc1ccc(O)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
",4.43532,0.354975525651,3.559539850806111
"Cc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)C4CC4)CC3)c(Cl)cc12
",3.30882,0.448944190573,2.3863856541457142
"COc1ccc(CC(=O)Nc2cccc[n+]2Cc2ccccc2)cc1OC
",3.2208,0.645848792884,2.3091366127255952
"Fc1cccc(-c2nnn(-c3nc(-c4cccnc4)nc4ccccc34)n2)c1
",3.4736,0.473693490475,2.3993359969332837
"CSCC[C@@H](C)[NH+](C)Cc1cc[nH]c1
",1.171,0.7358204082950001,4.924360902877943
"CSC(C)(C)CNC(=O)N[C@H](C)c1ncc(C)s1
",2.95332,0.8669930956,3.4815617661420437
"O=C(CCc1ccc2c(c1)CCO2)Nc1ccc(Cl)cc1
",3.8462,0.901990992201,1.8095323972291428
"CCCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1
",4.02482,0.773731877843,2.0684572795144938
"CN(C)S(=O)(=O)NCC[NH+]1CCCCCC1
",-1.1587,0.681420497248,4.152465608215465
"CCNC(=O)[C@H]1CCCN(C(=O)N[C@H](C)c2cc(C)sc2C)C1
",2.9836400000000003,0.8782429143170001,3.037848323464795
"C[C@@H](OC(=O)CC1=c2ccccc2=[NH+]C1)C(=O)NC1CCCC1
",-1.0683,0.7154578950130001,3.6722673194176667
"CCCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)N2
",4.9157,0.426707738925,3.4789722635169
"C[C@@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N)CC[C@H]12
",4.7339,0.485042074278,4.113550906605756
"CC(=O)c1cccc(OCCC[NH+]2CCC[C@H](C)C2)c1
",1.9729,0.639412813349,4.04176384848506
"Cc1onc(-c2ccc(F)cc2)c1C(=O)N[C@H](C)[C@@H]1CCCO1
",3.08642,0.929124642754,3.000405652289816
"Cc1ccc(CCNCc2cnc(-c3cccnc3)s2)cc1
",3.84582,0.680766944339,2.1162166116246284
"O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@H]1CCC[NH+]1Cc1ccc(CO)o1
",2.764,0.597970522076,3.8884762192649336
"CC(C)[NH2+][C@@H]1CCCc2cc(F)ccc21
",2.1749,0.769309418645,3.762355969943055
"CSC[C@@H](C)NC(=O)OC(C)(C)C
",2.2626,0.769406471498,2.7984085551939177
"Cc1ncc(Cl)c(C(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)n1
",0.23382,0.855534121485,4.2284860654440495
"C[C@@H]1C[C@@H](Sc2nc(N)c(C#N)cc2C#N)C(=O)O1
",1.20326,0.815754777906,3.7545961246156474
"C[C@H]1CCCN(C(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)C1
",2.543,0.7161117604180001,2.9410188996056914
"CC[NH+](C)C[C@@H]1CCN(CC(=O)NC(=O)NC2CC2)C1
",-1.1689,0.606488997052,3.946847602625655
"CN(CC(=O)NC1CC1)Cc1ccccc1C(F)(F)F
",2.4158,0.901361981257,2.043018359494001
"CC(C)Oc1ccc(C(=O)NN2CCOCC2)cn1
",0.8458,0.887706686904,2.3551258666014405
"C[C@@H](Sc1nc2ccccc2s1)C(=O)NC[C@H](O)c1ccco1
",3.2197,0.658805583112,3.054278293494765
"Cc1cc(C)cc(NC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1
",3.62514,0.8184425212800001,2.4804777507913744
"C[N+](C)=C1C=C[C@](/N=N/c2ccccc2)([C@@]([NH3+])(O)[S-])CC1
",1.0071,0.383653036253,5.154366683996264
"C[NH+](C)[C@H]1CC[C@H](NC(=O)Cc2cc(F)c(F)cc2F)C1
",0.8282,0.806329161988,4.011889244375993
"O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H]1CC(=O)N(Cc2ccccc2)C1
",4.245,0.550631299125,2.510752245834249
"CCC[n+]1c(NC(=O)c2cccc(C)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
",3.59104,0.26347884225900003,2.8241472462691704
"COCc1nc(C)cc(N[C@@H](C)[C@H](C)CO)n1
",1.36022,0.7927713708769999,3.422324439546041
"CC1CC[NH+]([C@H](CNC(=O)NNC(=O)c2ccccc2)c2ccccc2)CC1
",1.6867,0.600042754923,3.56420121387262
"COc1cccc([C@@H]2CN(C(=O)Nc3cc(C)cc4cccnc34)CCO2)c1
",4.15722,0.715691128082,2.7603670258384305
"Cc1cc(NC(=O)[C@@H](c2ccccc2)[S@@](=O)Cc2ccccc2)no1
",3.61172,0.715181724795,3.1576883580961743
"CCC(CC)[C@H](C)NC(=O)c1ccc(Br)nc1
",3.3986,0.829890360211,2.7966860407197807
"CCNC(=O)NC1(C(=O)N[C@@H](C)C(=O)N[C@H](C)CC)CCCC1
",1.0377,0.569995529835,3.1458642398065164
"COc1ccccc1NC1CCN(C(=O)NC[C@@H](C)N2CCOCC2)CC1
",2.0018,0.799081379503,2.6999556599763146
"COc1c(CN2CCN(C[C@H]3CCCC[NH+]3C)CC2)c(C)nn1C
",-0.07808,0.8411718711660001,4.217068568443488
"CC(C)NC(=O)Cc1ccc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1
",3.5501,0.8571888761409999,2.7991133851817662
"C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cc(F)cc(F)c1
",3.5354,0.835689723636,3.0817565474988253
"O=C(NN1C(=O)/C(=C/c2ccc3nccnc3c2)SC1=S)c1cccnc1
",2.571,0.539161094866,2.5601443050332886
"O=C(CC1CCC1)NC[C@H]1CCCN(c2ncccn2)C1
",1.9994,0.904689593529,2.6689411428017173
"CC(C)Oc1ccc(CNC(=O)Nc2ccccc2OC(C)C)cn1
",3.9777,0.7697813082639999,2.1004485988140047
"CCOC(=O)NNc1ccc([N+](=O)[O-])c2nonc12
",1.204,0.630831319324,2.689541541492588
"C[C@@H](C[NH3+])NC(=O)N1CCC[C@@H](C)C1
",0.0583,0.6682612778589999,3.664789367530698
"CN(C)[P@@](=O)(Oc1ccccc1)c1ccccc1
",3.1456,0.780948255702,2.7917356914814104
"C[C@H]1CC(C(=O)NC2CC[NH+](C)CC2)C[C@H](C)O1
",-0.0167,0.749518915018,4.579213778680677
"Cc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H]1Cc2ccccc2O1
",2.81592,0.788651897176,2.5718134767193312
"C[C@H]1CCC[NH+](C[C@@H](C)NC(=O)N[C@@H](C)c2cccc(-n3cccn3)c2)C1
",1.9358,0.7318140360950001,4.457245668141441
"COc1ccc(CCC(=O)N2CCN(Cc3cnc4cnccn34)CC2)cc1
",2.0149,0.6589383898269999,2.3616051056382723
"CCCCOc1ccc(/C=C(\C#N)c2nc(C)cc(C)n2)cc1OC
",4.34512,0.531717035933,2.3914393680447747
"O=C1C[C@@H](Sc2c(F)c(F)cc(F)c2F)C(=O)N1c1ccccc1
",3.6672,0.466118569907,2.9899540567275587
"Cc1ccc(-n2nnnc2SCc2ccccc2C#N)cc1
",3.1347,0.683418429096,2.093201241802141
"C[NH+](C/C=C/c1ccc(C#N)cc1)C1CCC1
",1.63868,0.838934312483,3.9025196527599153
"O=C([C@@H](O)c1ccccc1)N1CCC(OCc2ccc(F)cc2)CC1
",3.0669,0.8969306620149999,2.461119691711387
"Cc1cc(C(=O)N2CCN(S(=O)(=O)CC3CCC3)CC2)c(C)o1
",1.78414,0.843649276115,2.3879529597870217
"COCCCOc1ccccc1NC(=O)[C@H]1CCO[C@H]1C
",2.4654,0.784150981568,2.9590699731209327
"CCC(=O)N1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(C)cc2Cl)CC1
",1.50262,0.8708508221200001,3.971447548287173
"COc1cccc(C[C@H]2CN(C(=O)c3cc(=O)c4ccccc4[nH]3)CCO2)c1
",2.6204,0.755273243767,2.7326524959239005
"COc1ccc(CC[NH2+][C@H]2CCCCC2(C)C)cc1
",2.7699,0.8623300374539999,3.5042032964951577
"Cc1ccccc1NC(=O)N1CCCSC[C@H]1C[NH+](C)C
",1.47892,0.896053184323,3.596658034245923
"O=C(CCNC(=O)c1cnn(Cc2ccccc2)c1)N[C@H]1CCS(=O)(=O)C1
",0.3546,0.724940755243,2.7087357260640736
"CC(C)c1ccc(OCCNC(=O)Cc2c[nH]c3ccccc23)cc1
",4.029,0.617115996438,1.9255781592535648
"C[C@@H](NC(=O)c1cccnc1Cl)c1ccc(Br)cc1
",3.9885,0.829120553434,2.2847084730795792
"C[C@@H](N[C@H](C(=O)N(C)C)c1ccccc1)c1cccc(C(F)(F)F)c1
",4.1855,0.8426891485870001,2.8454370006301115
"O=C(Cn1cccn1)N1CCN(S(=O)(=O)C2CC2)CC1
",-0.4805,0.781564328067,2.4089553558309973
"Cc1ccc([C@@H](C)NC(=O)c2cnc3[nH]nc(C)c3c2)cc1F
",3.2048400000000004,0.768196036674,2.8082822669701155
"CC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1c1cccc(Cl)c1Cl
",3.1096,0.826653418263,3.1691457290891014
"COc1cc(/C=N\NC(=O)c2ccc(O)cc2O)ccc1OCc1ccccc1
",3.4493,0.41343826402,2.0609994905666387
"COc1cc(OC)cc(C(=O)Nc2cnc(N(C)C)nc2)c1
",1.8121,0.913797151612,2.141827770805925
"C[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1c1ccc(C(C)(C)C)cc1
",4.0726,0.7926312131450001,3.3369699532740897
"NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
",2.4849,0.854940452139,1.8927885436349907
"N#C/C(C(=O)CCc1ccco1)=C(/[O-])Nc1ccccc1Br
",2.75138,0.483522476607,2.9551960619013973
"Cc1cc(F)c([C@H]([NH3+])C2CCC(C(C)(C)C)CC2)cc1F
",4.40872,0.8013029002050001,3.493130207835045
"C[C@H](Cc1cccc(F)c1)C(=O)NCC(C)(C)c1ccccc1F
",4.2374,0.8088991321250001,2.6258148958883982
"COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(=O)OC)C2
",3.1897,0.774421254716,2.39448007213519
"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(Cc3ccccc3)[C@H]2c2cccc(Br)c2)s1
",4.10324,0.494352564193,3.1448375432179905
"CN(Cc1ccco1)C(=O)c1cc2occc2c(Nc2ccc(F)cc2)n1
",4.5757,0.535908190856,2.465470340536246
"CO[C@@H](CNC(=O)NC[C@H](O)c1ccsc1)c1cccc(Cl)c1
",3.1218,0.7057046567759999,3.1688047055442543
"O=C(COC(=O)c1ccco1)c1ccc2c(c1)-c1ccccc1C2
",3.8905,0.409162457089,2.135589067726281
"CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
",2.3657,0.790091985913,2.2326702032675865
"CC1=C[C@H]2C(=O)NC(CSCC(=O)Nc3ncc(C)s3)=N[C@H]2S1
",2.24442,0.8347138421250001,4.1728958298046095
"O=C(CSc1nnc(-c2ccncc2)n1-n1cccc1)Nc1cccc(C(F)(F)F)c1
",4.2026,0.433356859102,2.591751586057022
"CC(C)[C@@H]([NH2+][C@H]1C[C@H]1C)c1ccc2c(c1)CCO2
",2.2904,0.8679311704639999,4.3192449524460175
"C[C@@H](CNC(=O)[C@@H](C)n1cncn1)c1c(Cl)cccc1Cl
",3.0658,0.907206327186,3.1591048802827366
"Cc1nc([C@H](NC(=O)C2=CCCCO2)c2ccccc2)n[nH]1
",2.01302,0.909137691423,3.175196380029192
"CCCC(=O)N1CSC[C@H]1C(=O)N(c1ccccc1)c1nc(C)cs1
",3.81782,0.7726245521289999,3.1095757588836497
"Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCCC[C@@H]1C
",1.50044,0.8639932762639999,4.363366167999386
"Cc1c(/C=N/N2C(=O)c3ccccc3C2=O)c2ccccc2n1C
",3.11682,0.531503810015,2.350072622994542
"O=C(c1cc2cc(F)ccc2o1)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
",3.7982,0.7325599486319999,3.1890034923104866
"O=C(NNC(=O)Oc1ccccc1)Oc1ccccc1
",2.4786,0.8226087951209999,1.876970437301253
"Cc1ccc(C(=O)Cc2nc3sc(C(C)(C)C)cc3c(=O)[nH]2)cc1F
",4.15502,0.687733158925,2.616597842511485
"Cc1nc(C[NH2+]Cc2c(C)nn(C)c2N2CCOCC2)cs1
",0.59364,0.8919028857119999,3.4566552253186256
"CC(C)[C@H]1C[NH+](Cc2ccco2)CCN1C(=O)c1ccc(Cn2cccn2)o1
",1.6829,0.7089880047480001,4.296929281966811
"COc1cc(CN2CCO[C@H](c3cccs3)C2)ccc1OCC(F)(F)F
",4.2713,0.7105398435950001,2.9141098992603585
"CCN(C(=O)/C=C/c1sc2ccccc2c1Cl)[C@H](C)COC
",4.4513,0.697173479937,3.0426501355462165
"O=C(NC1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
",2.526,0.6715980499969999,2.58813504069575
"CC(C)Cc1noc(CN2CCOC[C@@H]2C2CC2)n1
",1.8789,0.818455105062,3.132852014443877
"COc1ccc(C(=O)NCC(=O)N2CCC[C@H](C(=O)N(C)C)C2)cc1OC
",0.7604,0.804044875953,2.5132959766243217
"CCN(C[C@H]1CCOC1)C(=O)Cn1nc([O-])ccc1=O
",-0.7981,0.7370655706029999,3.476127382794312
"COc1ccccc1CNC(=O)[C@@H](C)Oc1cccc(F)c1
",2.918,0.8846383986669999,2.1857107953517723
"c1ccc2c(c1)C[C@H](COC[C@@H]1CCCO1)S2
",2.899,0.811631001204,3.3409095861130287
"O=C(C[n+]1ccccc1CCNc1cccc(Cl)c1)c1ccc(Cl)cc1
",4.8184,0.446216390029,2.398034412540584
"CC1(C)CC[C@@H]2CCC[NH2+][C@@H]21
",1.1484,0.545653785876,5.124968723725447
"CCCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
",0.8973,0.803513900674,2.259244458278628
"C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(F)cc1F
",2.55118,0.849373098791,3.6575620746624233
"O=C(Nc1cccc(CNC(=O)N2CCC[C@H](CCO)C2)c1)C1CCC1
",2.7292,0.726734383076,2.5607092755597343
"CN(C[C@@H](O)C1CC1)C(=O)Nc1cc(F)c(F)cc1F
",2.3385,0.836503486252,2.9166357023049923
"COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1cc(Cl)ccc1Cl
",2.8594,0.791731278269,2.5116750829599197
"O=C(NC1CCCCC1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1
",4.0452,0.712751844329,2.233930246161293
"C[C@H]1CCN(C(=O)NCc2noc(C(C)(C)C)n2)C[C@@H]1O
",1.2794,0.867379842948,3.435709487290973
"Cc1cc(C)n(-c2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2CCCc2ccccc2)n1
",2.9880400000000003,0.443391485647,2.544985597192825
"COC(=O)[C@@H]1CCCN(Cc2cn3cc(C)ccc3[nH+]2)C1
",1.44682,0.8112917099529999,3.883742075966913
"CC(=O)N1CCCN(C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1
",0.258,0.717738777904,3.438082862365915
"CN1C(=O)C[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N1C
",2.6702,0.871027756841,2.8870411870884585
"C[C@H](C1CC1)N(C(=O)CNC1=NS(=O)(=O)c2ccccc21)C1CC1
",1.5146,0.8840564093340001,3.1734701406436425
"CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccc(F)cc4)=NC(=O)[C@H]32)cc1
",3.307,0.7142407949259999,3.6269839023543535
"CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1CCC1
",3.4069,0.870042164315,2.286664506701644
"CC[C@H](c1cc(C)ccn1)n1cnc(-c2ccccc2)c1-c1cccnc1
",5.31492,0.470589530721,2.9660897922510507
"O=C([O-])CCCC(=O)Nc1nc(-c2ccccc2)cs1
",1.6688,0.883786341455,2.301860734662691
"Cc1cccc(CNC(=O)C(=O)Nc2ccc(Cl)cc2Cl)c1
",3.55672,0.821518345608,1.7929682499988626
"CC(C)CNC(=O)NC(=O)[C@@H](C)Sc1ncnc2c1cnn2-c1ccc(F)cc1
",2.917,0.4691709625600001,2.8882910693636603
"CCC[C@@H]1Nc2sc3c(c2C(=O)N1C1CC1)CC[C@@H](CC)C3
",4.4193,0.8528798070460001,3.8249158140938833
"Cc1ccc2[nH]c(C)c([C@H](O)C[NH+]3CCC(C)CC3)c2c1
",2.13294,0.7980299214669999,4.147697408431059
"C[N+]12CCCC[C@H]1[C@H](CNc1ccccc1[N+](=O)[O-])CCC2
",3.4158,0.515958155144,3.703076751772726
"CCS(=O)(=O)CC[C@@H](CCl)c1cccc(C)c1
",3.14222,0.7369411692829999,2.9471877129605843
"COc1cc(CC(=O)[O-])cc([C@H]([NH3+])C(=O)[O-])c1O
",-3.2739,0.580955137664,4.3291073676150384
"C[C@H]1CCCC[C@H]1NC(=O)Cc1csc(NC(=O)c2cccs2)n1
",3.6943,0.827364456596,2.9513137386185804
"CCCCC(=O)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)CC1
",2.3798,0.811346295847,2.9546201498447324
"Cc1[nH]ncc1C(=O)N1CCCC[C@H]1C[C@H](C)O
",1.48372,0.8630366046100001,3.2602070094499087
"c1c[nH+]c(CN[C@H]2CC[NH2+]C2)[nH]1
",-1.7459,0.522837414909,6.318175401557966
"CCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1
",3.5739,0.713447467084,2.0359188179760324
"O=C(CSc1ccc(F)c(Cl)c1)Nc1cccc2ncccc12
",4.7581,0.6619482113699999,1.9556278848619466
"CCc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)N[C@H](C)CC)CC3)c2)no1
",2.6759,0.726717258377,3.0005875386589445
"CC(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",4.1137,0.859893068375,2.9493888395176957
"COc1c(F)cc(NC(=O)[C@H](C)SC)cc1F
",2.6634,0.901741863351,2.6588281142983767
"N#C[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)NC12CCCC2
",-0.30122,0.692897589507,4.343138993040118
"Cc1ccc(Oc2ccc(NCc3noc(C)n3)cc2)nn1
",2.88084,0.7683352224660001,2.3884877802636795
"COc1ccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cc1
",3.9848,0.722977228857,1.8959461440856344
"O=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccco1
",2.7827,0.297826008415,2.5676104819860552
"C[NH+](C)CCNC(=O)c1c[nH]c2nccc(Cl)c12
",0.0906,0.755214919256,3.5783594259919145
"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+](C)C2CCCCCC2)C1
",-1.1516,0.674343288502,5.670111772394988
"CC[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)/C(=N\c2cccc(OC)c2)S1
",3.6008,0.65902967882,3.1208295596353057
"N#Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1O)N2
",4.0903800000000015,0.748015072241,3.418841518256244
"Cc1ccc(Cl)cc1NC(=O)c1ccc(-n2ccnc2)cc1
",4.08642,0.762257453822,1.854833247296648
"Cc1[nH]c2ccccc2c1/C=C1\C(=O)N(c2ccccc2)C(=O)N=C1O
",3.98302,0.664807320678,2.567338221272392
"Cc1ccc2c(c1)CCN2C(=O)/C=C/c1ccc([N-]S(C)(=O)=O)cc1
",3.56232,0.7685612448870001,3.1230404669458736
"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NCC(C)(C)C[NH+](C)C
",1.45862,0.722086905024,3.5112023078897137
"CC(=O)NCc1ccc(C(=O)N2CCC[C@H](n3cc(C)cn3)C2)s1
",2.36642,0.924778757309,2.985088589841503
"COC(=O)CCC[NH+]1CCC(CS(N)(=O)=O)CC1
",-1.477,0.61451506682,4.078886697577472
"COCCN(C(C)=O)[C@@H]1N[C@H](C)[C@@H](C(=O)Nc2nnc([C@@H]3CCCO3)s2)S1
",1.2001,0.692740606374,4.444896777558339
"Cc1ccoc1C[NH2+][C@@H](c1cccc(C(F)(F)F)c1)C1CC1
",3.82152,0.866022954697,3.8062314722423083
"Cc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1[N+](=O)[O-]
",1.64602,0.620952799066,3.877758424105752
"CCC[NH2+][C@@]1(CO)CCC[C@H]1CC[NH+]1CCC(C)(C)C1
",0.1959,0.6293780900829999,6.049718915252132
"COC1CC[NH+](CCNC(=O)c2ccc(OC(F)F)cc2)CC1
",0.7115,0.788163176754,3.389887701967917
"Cc1ccc(-c2nnc(CNc3c(F)cc(Cl)cc3F)o2)cc1
",4.58872,0.7239272422859999,2.2429340925004606
"O=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
",2.3014,0.8106955755699999,3.43013222658696
"O=C(NCc1ccccc1F)c1ccc(F)cc1
",2.8948,0.8800968399770001,1.4429240232769835
"Cc1nccn1Cc1ccc(NC(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)cc1
",-0.11988,0.757974149896,3.9672370012672817
"CC(C)CC1(CC(C)C)CC(=O)NC1=O
",2.1115,0.7266890724189999,3.1100076750169343
"CN(C)C(=[NH2+])n1nnc2ccccc21
",-1.0439,0.447941180758,3.0519196389465755
"CC(C)N(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",2.2875,0.7617870441750001,2.218056695511814
"Fc1cnccc1-c1nc([C@@H]2CCOC2)no1
",1.7746,0.7992379380589999,3.0528933450676075
"Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1
",1.79182,0.851043415685,2.0327719648291804
"Cc1ccc(NC(=O)c2cnn3c(=O)cc([C@H]4CC(=O)N(C)C4)[nH]c23)cc1
",1.52902,0.742020555842,3.2633618262796467
"Cc1cc(NC(=O)NC[C@H]2CCC[C@@H]2O)c2ncccc2c1
",2.82572,0.8100506842499999,2.985414325260136
"C[C@H](C(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1)n1cncn1
",0.5524,0.814078634069,2.690419242547589
"O=C(NCC[C@H](O)c1cccc2ccccc12)Nc1ccc2c(c1)OCO2
",3.8137,0.6233202081889999,2.54589232389662
"C[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccccc1[N+](=O)[O-]
",3.2455,0.6184485790690001,2.8695966935347474
"CSC[C@H](C)C(=O)Nc1nc2ccc(C)cc2s1
",3.54232,0.909095542717,2.6833301892189656
"CC[C@@H]([NH3+])C(=O)Nc1ccc(F)cc1I
",1.3893,0.82034334852,3.457345805107892
"O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(OC(F)F)cc1
",3.9866,0.878681829936,3.394948590166363
"COc1ccc(C2=C[C@@H](C(=O)N/N=C/c3cccc(O)c3)N=N2)cc1OC
",2.735,0.6025435872680001,3.287965296493644
"CC[NH+](C)[C@H](C)C(=O)NCc1ccccc1C
",0.53432,0.7820387657250001,3.7039582188102567
"C[C@@H]1CCCC[C@H]1N(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O
",2.6298,0.8201147761800001,3.3540722284168627
"O=C(NC1CC1)N[C@H]1C[C@@H]1C1CCCCC1
",2.4168,0.7562505099169999,3.0591993096424472
"S=C(Nc1ccc(Cl)cc1)N1CCCn2c1nc1ccccc12
",4.2968,0.640918898926,2.233986615683362
"COc1ccccc1-n1cnnc1S[C@@H](C(=O)NC(C)(C)C)C(C)C
",3.3073,0.784592959108,2.935151818408217
"Cn1cc(C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)cn1
",1.2348,0.67029550791,2.6983692852489725
"C[C@H](C(=O)N1CCCC1)n1nc(-n2cccn2)ccc1=O
",0.6124,0.844360091569,2.9410520759669136
"CCc1c(C)[nH]c(-n2nc(C)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc1=O
",2.6949400000000003,0.363981384811,2.655135200486105
"CN(CC1CC[NH2+]CC1)S(=O)(=O)C(F)(F)F
",-0.2588,0.786831055353,4.178810013809871
"CNC(=O)c1cccc(NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1C
",2.63932,0.590199464562,2.282552822169965
"COC(=O)c1sccc1NC(=O)c1ccc(O)cc1
",2.4926,0.8442159545029999,1.88244923380028
"Cc1nn(-c2ccc(C(=O)N3CCOC[C@H]3C3CC3)cc2)c(C)c1Cl
",3.39354,0.826837517385,2.844582438964133
"Cc1cc2c(N3C[C@H](C(N)=O)CC[C@@H]3C)ncnc2s1
",2.08992,0.922761386142,3.3254666535747064
"COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2)N(Cc2cccnc2)C3=O)cc1
",4.2343,0.478958591134,2.7349144411068598
"C[C@H]1CCN(C(=O)C[C@@H](C)C2CCCCC2)C[C@@H]1O
",2.8222,0.848193282114,3.3548277994416087
"COC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccncc2)cc1C
",3.27592,0.8043148718619999,2.2290278248054047
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)Cc1csc(N)n1
",-0.7453,0.812610875947,3.888138733154776
"C[C@H]1CN(C[C@H](O)COc2cccc(Br)c2)CCO1
",1.9095,0.900980058383,2.8736014500594336
"C[C@H]1C[C@H](C)CC2(C[NH+]=C(N)N2CC2CC2)C1
",0.3022,0.7410319728,5.161623304957679
"CC(C)(C)OC(=O)NNC(=O)c1ccc(Br)o1
",2.2116,0.781705572745,2.2616358126097875
"N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CCC2
",4.81058,0.574419806798,3.9948670492981537
"CCc1noc(-c2ccc(C)c(NC(=O)NCc3ncnn3C)c2)n1
",2.05762,0.737983376115,2.4839415937064366
"Cc1cn2c([nH+]1)CC[C@H](NC(=O)CCc1c(C)noc1Cl)C2
",1.62424,0.936838208552,4.173236849942343
"COc1cc(Cl)ccc1CNC(=O)CSc1nc(C)n[nH]1
",2.18362,0.797799726338,2.4953262801453366
"CCc1ccc([C@@H]2COCCN2C(=O)[C@]2(C)CC2(Cl)Cl)o1
",3.3258,0.783292382352,3.73062284761486
"CC[NH+](Cc1ncn(-c2ccccc2)n1)[C@@H](C)c1ccc(F)cc1
",2.5724,0.754177568666,3.833153203501524
"Cc1cccc(NC(=O)CSc2nnc(CCC(=O)[O-])c([O-])n2)c1
",-0.33308000000000004,0.698185386714,3.0894142046788806
"C[C@H]([NH3+])C1CCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1
",1.3179,0.664237509241,3.4337991033463133
"Cc1c(Br)c(C(=O)[O-])nn1CC(F)(F)F
",0.87982,0.8230246521879999,3.2677404062533086
"C[C@@H]1C(=O)N(Cc2c(F)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1
",5.2003,0.555520173047,2.7029391915696355
"Cc1ncoc1C(=O)N1CCC[C@H](O)C1
",0.57992,0.7499116488609999,2.9712164095034943
"C#CCNC(=O)CN1CCN(c2cc(Cl)ncn2)CC1
",0.0014,0.643448359082,2.4303627589541907
"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)nc1
",1.67602,0.879257047526,2.3255253748412343
"C=C1c2ccccc2C(=O)N1CCC(=O)N(C)Cc1ccc(Cl)s1
",3.8767,0.7852839096459999,2.4019877982494897
"CCC(CC)NC(=O)C[NH2+]C[C@H]1CN2CCC[C@@H]2CO1
",-0.2822,0.699223509928,4.28358328168344
"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1
",4.0408,0.731231511242,2.9557938529883234
"Cc1ccc([C@H]2CN(Cc3cnn4c3NCCC4)CCO2)o1
",2.17362,0.944544760595,3.5952446529581863
"CCc1ccc(C[NH+]2CCC3(CC2)C[C@H]3C(=O)N2CCC[NH+](C)CC2)cc1
",0.181,0.7966820440260001,5.456021184262712
"Cc1ccc(CNS(=O)(=O)c2cc(-c3ccno3)sc2C)cc1
",3.49844,0.7486482231880001,2.4595475836247207
"CC(C)n1nnnc1COc1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1
",3.2443,0.616200094143,2.2504823255779502
"CC(C)c1[nH+]ccn1CCC(=O)Nc1cc(C[S@](C)=O)ccc1Cl
",2.9863,0.807756885377,3.885611399384902
"CCO[C@@H]1CCC[NH+](CC(=O)Nc2ccc(NC(C)=O)cc2)C1
",0.6673,0.7341363915800001,3.8977429303963262
"CCOC(=O)N1CCN([C@H]2CCCN(C(=O)C(=O)CCc3ccccc3)C2)CC1
",1.9534,0.685563153126,2.750314238965144
"COc1ccc(F)cc1NC(=O)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
",3.4662,0.851078837772,2.790547181625588
"CCOC(=O)C[NH2+]CCC(C)(C)O
",-0.7261,0.447862516501,3.8604687092848438
"O=C(NNC(=O)C1(c2ccccc2)CCOCC1)c1ccncc1
",1.591,0.84746855346,2.28184994684716
"Cc1nn(C)cc1[C@H](C)NC(=O)N(C)[C@H](C)[C@@H](C)c1ccc(Cl)cc1
",4.27652,0.827429927685,3.476613979622707
"Cc1ncccc1OCC[NH2+]C1CCCCCC1
",2.0550200000000003,0.643481376368,3.3032804477625968
"COC(=O)CN(Cc1ccccc1Cl)C(=O)c1cccc2cc[nH]c12
",3.6367,0.6913169049019999,2.2748958732297293
"C[NH+]1CCC[C@H](Nc2nc3ccc(Br)cc3s2)C1
",2.1478,0.888197798961,4.246372370396655
"CN(C)C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
",3.0402,0.683904013293,1.8288563525276624
"CCO[C@@H](CCNC(=O)c1ccc2cc[nH]c2c1)C(C)C
",3.3489,0.805362308547,2.8967771998261043
"CC(C)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1
",4.1586,0.834866929227,1.6078446971371303
"C/C(=N\NC(=O)[C@@H](C)Sc1ccccn1)c1ccc(C(C)(C)C)cc1
",4.4001,0.470291789544,2.7222211967281087
"CC(C)C(=O)N1CCC[C@H](C(=O)N[C@@]2(C)CCc3ccccc3C2)C1
",2.9448,0.90960592674,3.227475830623648
"C[C@@H]1C(=O)NC(=O)N1c1ccc(F)cc1
",1.2704,0.714556391938,2.5986440696482287
"CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C
",3.20494,0.858838310862,2.2288818331272857
"C=CCn1c(SCC(=O)N(CC)c2cccc3ccccc23)nc2sccc2c1=O
",4.9424,0.224352456853,2.5195309200369387
"C[C@@H](NC(=O)NCc1ccccn1)c1ccc(NC(=O)C2CC2)cc1
",2.9905,0.749318607801,2.3662654663592733
"CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
",1.7009999999999998,0.553176604023,2.495959601250865
"CCC(=O)N(C)CCc1cc2c(c(OC)c1C=O)OCO2
",1.6473,0.7524029267199999,2.743561922819437
"CCC[NH2+][C@H]1CCC[C@@H]1CCSc1ccncc1
",2.7059,0.7647048052709999,4.326295073310576
"CCCc1nnsc1C(=O)NCC1CCN(c2cnccn2)CC1
",1.927,0.86530472483,2.594654342451556
"Cc1ccccc1C[NH+](C)C[C@@H](O)COC(C)(C)C
",1.18572,0.820765420444,4.063927241914638
"C[NH+](CCN1CCCc2ccccc21)C1CCOCC1
",1.1329,0.898509978855,3.7773328167671187
"CCc1ncc(CN2CC[C@H](NC(=O)OC(C)(C)C)C2)s1
",2.8045,0.922869169515,2.8871809088581597
"N#Cc1cc2c(nc1NC(=O)[C@@H]1C[C@@H]1c1ccc3c(c1)OCCO3)CCC2
",2.95538,0.899994840564,3.3522381567857917
"CONC(=O)c1oc2c(C)ccc(C)c2c1C
",2.64926,0.80823839293,2.544015411271994
"COc1ccc([C@@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)[NH+]2CCCC2)cc1
",2.9117,0.439524489728,3.7888581527964647
"CCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
",2.6497,0.832533235946,2.2887132221053466
"CCCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(OCC)cc2=O)CC1
",2.1074200000000003,0.766107565249,2.330041624506869
"CCc1nn(C)cc1NC(=O)NC[C@@H](OC)c1cccc(Cl)c1
",3.1451,0.839510816085,3.0254310650470386
"CN(C)C(=O)CN1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
",0.9428,0.922108376583,2.083324432949293
"O=C(CCc1ccco1)NCc1cnn(-c2ccccc2)c1
",2.7143,0.756775765622,2.047571641210425
"O=C(CN1CCN([C@@H]2CCN(CC(F)(F)F)C2=O)CC1)NC1CC1
",0.0458,0.7839405211079999,2.9558148958883983
"Cc1nc(-c2cccc(C(=O)N[C@H]3C[C@H]3c3c(F)cccc3F)c2)n[nH]1
",3.3442199999999995,0.740890417083,3.1564223286389113
"CCc1nc(C)c([C@H](C)N(C)Cc2ccc(N3CCOCC3)c(F)c2)s1
",4.18262,0.7253711017829999,3.0158248680753275
"CC1(C)C[NH+](CC(=O)N[C@@H](c2ccccc2)C2CC2)CCS1
",1.6642,0.87256896543,4.31199670739413
"CC1CC[NH+](CCCNC(=O)N2C[C@H](C)c3ccccc32)CC1
",2.0246,0.823479496989,4.074378508228857
"CCOc1ccccc1/C=C\C(=O)c1ccc(S(=O)(=O)NC)cc1
",2.8895,0.613563658022,1.985228900430892
"Cc1ccc(C)c(N[C@H](C)C2CC[NH+](C)CC2)c1
",2.02854,0.839362130309,3.9280052661420415
"Cc1cc(C(=O)N2CCC(c3nn(C)c4ncccc34)CC2)on1
",2.28452,0.723579784044,2.550604710344535
"CCc1n[n-]c([S@@](=O)CC(=O)Nc2cccc(C(F)(F)F)c2)n1
",1.7613,0.898971987899,3.7991725142228616
"C[C@@H](OC(=O)C=C1CCSCC1)c1ccc([N+](=O)[O-])cc1
",3.6524,0.357627116435,3.2943307852237584
"CCn1c([C@@H]2CCC[NH+]2Cc2ccsc2)nc2ccccc21
",3.0377,0.777022607598,4.228067816384397
"Cn1ncc(Oc2ccccc2)c(Nc2ccc(C(=O)NCc3ccccc3)cc2)c1=O
",4.2462,0.442967547557,2.107593007904621
"CC(C)c1ccccc1NC(=O)[C@@H](C)N1CC[C@H](C[NH+]2CCCCC2)C1
",2.5277,0.818576706845,3.9599296051461854
"COc1cc(C(=O)Nc2cc(F)ccc2C)cc(OC)c1C
",3.71204,0.910010000364,1.8029679725713732
"CC1=NN([C@H](C#N)c2ccoc2)[C@@H](c2ccccc2)C1
",3.66718,0.8275601544519999,3.6495391242075215
"CCc1noc(-c2ccc(C)c(NC(=O)c3scnc3C3CC3)c2)n1
",4.19362,0.7134508061720001,2.641832601290401
"COc1cccc([C@@H]2CCC[NH+]2CC(=O)Nc2cccc(C)c2C)c1
",2.6705400000000004,0.8759978135969999,3.816751088323693
"Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2ccnn2C(C)(C)C)cc1
",1.73482,0.741772455698,2.9397638093584444
"CC1CC[NH+]([C@@H](C)CNC(=O)NC[C@@H](C)C[C@@H](C)O)CC1
",0.3959,0.56162423589,4.762443284538092
"O=C(N[C@@H]1CCCC[C@@H]1C(F)(F)F)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
",3.0055,0.8412341509739999,3.41976792213916
"CCCSC[C@@H](C)/C(N)=N/O
",1.5121,0.22147502543000006,3.353911895280248
"CC[C@H](c1ccc(OC)cc1)[NH+]1CC[C@H](C(=O)[O-])[C@@H]1C
",0.1895,0.856780688993,4.825307549646904
"CCCCNC(=O)Cc1cc(=O)oc2cc(C)c(C)cc12
",2.86864,0.674057300974,2.0993743896629398
"NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
",-1.2785,0.62207486937,2.9132282904537377
"CC(=O)Nc1ccc2c(CS/C(N)=[NH+]/C(C)(C)C)cc(=O)oc2c1
",1.1784,0.444826714699,3.1576538690787768
"CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCOCC2)C1
",-0.6567,0.634612192645,2.714094772727977
"FC(F)(F)c1ccc(Cn2ccnc2-c2ccc3nonc3c2)cn1
",3.5484,0.5543894975670001,2.6321531592535656
"Cc1ccccc1OCCOc1ccccc1C
",3.76124,0.7213169333439999,1.5074166094238688
"O=[N+]([O-])c1ccc(NCc2ccc(N3CCOCC3)[nH+]c2)c(Cl)c1
",2.511,0.661319027556,3.1606481886054034
"Cc1c[nH+]c(N[C@H]2CCC(=O)N(C)C2)nc1N(C)C
",0.30282,0.872681854564,4.236749943437959
"O=C1C[C@H](C2CCCCC2)[C@@H](c2ccc(F)cc2)C(=O)N1
",3.1523,0.8383805183490001,3.072779203890163
"CCC(CC)[C@@H]1CCN(C(=O)c2cc(NC(C)=O)c(OC)c(OC)c2)C1
",3.5605,0.785818888544,2.9403477283136805
"COc1cc2c(cc1OC)C[NH+](C[C@@H]1C=C[C@@H]([NH3+])C1)CC2
",-0.1686,0.7810895102940001,5.143382069963195
"N#C[C@H](COC(=O)C1CC=CC1)Cc1ccc(F)cc1
",3.01738,0.605206104079,3.142579999914036
"Cc1ccc(/C=C/CC(=O)N(C)CC(=O)Nc2ccccc2)cc1
",3.49542,0.864962978374,2.0070280528587965
"CCc1ncc(CN(C)C/C=C/c2ccc(C#N)cc2)s1
",3.72238,0.7923835865019999,2.6333236204321686
"NC(=O)c1ccc(Cl)c(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)c1
",3.8776,0.67156923865,2.1707468761865254
"Cc1ccccc1Cc1nc(C[NH+]2CCCN(C(=O)C(C)(C)C)CC2)no1
",1.63212,0.894927227369,3.9244063606926036
"Cc1cccc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)c1C
",2.5221400000000003,0.88010644391,1.764432080666143
"CO[C@@H](C[NH2+][C@@H](C)CC1CC1)c1ccc(F)cc1
",2.2652,0.792847921197,3.9095694709883695
"[NH3+][C@H](CCC(=O)[O-])Cc1cccc(C2CC2)c1
",0.2471,0.7833226076980001,3.8193035316469857
"CN(c1ccc(C(=O)[O-])c(F)c1F)C1C[C@@H]2CC[C@H](C1)[NH2+]2
",0.0213,0.879618260273,5.835160093739492
"Cc1ccnc(S(=O)(=O)N[C@@H]2CCC[NH2+]C2)n1
",-1.21088,0.701308842264,4.30245426814453
"CCc1c(C(=O)N2C[C@@H](c3ccccc3C)C[C@@H]2C)[nH]c(C)c1C(C)=O
",4.41474,0.7930789362530001,3.2965952137667243
"CN1CC[C@H](CNC(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc21
",0.2765,0.863668607514,2.928551485769105
"CCC1(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)CC[NH2+]CC1
",-1.4492,0.6461832060639999,5.322795934819956
"CCC[NH2+][C@@H](c1cc(C)cc(F)c1)[C@H]1C[C@@H]1C
",2.80462,0.804186550614,4.4718262353849605
"CN(Cc1ccsc1)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1
",4.9594,0.507426774089,2.4451742263057668
"O=C(CCc1ccc(-c2ccc(F)cc2)o1)NCc1ccccc1
",4.3347,0.702634883413,1.8121567600339732
"COc1ccc([C@H](NC(=O)NC[C@@H](C)N2CCOCC2)C(C)C)cc1
",2.4122,0.7936035304269999,2.9041325339203516
"Cc1ccc(C(=O)Nc2cc(C)c(Br)cn2)cn1
",3.1082400000000003,0.915423875642,2.1463680413765296
"NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCc2ccccc2)cc1F
",2.0508,0.8570190011609999,3.1054892235232834
"COC[C@H]1CCC[NH+](Cc2cccnc2)C1
",0.5229,0.8182117415029999,4.444990016253135
"C[NH+](CCc1cccs1)Cc1cccc(C(=O)N2CCCCC2)c1
",2.6316,0.854009792711,3.3774565342500367
"Cc1cc([C@@H](C)NC(=O)N(CC[NH+](C)C)Cc2ccco2)cc(C)c1F
",2.45284,0.79457106402,3.7259199926690427
"C[C@H](C(=O)N1CCCCC[C@H]1c1ccco1)c1cccs1
",4.5885,0.79404839293,3.1377098722382097
"C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Cl)s1
",2.3838,0.7853758798530001,2.6631360983310617
"COC(=O)[C@H]1CC(=O)N(OCc2ccccc2)C12CC[NH+](Cc1ccc3c(c1)CCO3)CC2
",1.6923,0.682807882199,4.559112571852221
"Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)N2CCC2)C1
",2.8900200000000003,0.92427845729,2.5201758960451404
"C[C@@H]1CC(C(=O)Nc2ccnn2Cc2cccc(Br)c2)C[C@@H](C)O1
",3.836,0.833597009262,3.1921049937828534
"Cn1cc(Br)cc1C(=O)NC[C@@H]1CCN(c2ccccc2)C1
",3.0439,0.8976800790360001,2.5865451094247955
"CNC(=O)[C@@H]1CCC[NH+]1Cc1cccc(OC2CCCC2)c1
",1.3013,0.870717736628,4.144836921413982
"CCOC(=O)c1[nH]ncc1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1
",1.0945,0.562347374062,3.350626967739585
"C[NH+](C)C1([C@@H](O)CC2CCCC2)CCCCC1
",1.775,0.774642261433,4.106854268144529
"CC(=O)NC(C)(C)c1noc(COc2ccccc2C(C)(C)C)n1
",3.3173,0.893022642339,2.4920948158243394
"Cc1nc(C)c(CC(=O)OCc2cc3c(Cl)cccc3[nH]2)c(=O)[nH]1
",2.80734,0.707026236318,2.7134518625434065
"O=C([O-])CCCCCC(F)(F)c1ccccc1
",2.4788,0.687326813764,2.6207831121187883
"CC(=O)Nc1cccc(-n2cnnc2S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c1
",5.55884,0.28339933406999995,2.7726945254827804
"Cc1cccc(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)c1O
",2.17522,0.8810895252700001,1.934744168578229
"CC[C@@]1(C)CN(c2ccn(C)n2)[C@H](C)C[NH2+]1
",0.3607,0.803477975401,4.8942177651000325
"CC(C)(C)c1ccc2oc([C@@H]3CCCCC[C@H]3[NH3+])nc2c1
",3.7835,0.787106203778,3.654234197371258
"C[C@@H]1c2cccn2CCN1C(=O)c1ccc2c(c1)OCO2
",2.4338,0.8074165152770001,2.7805661112758666
"C=CCOC(=O)c1c2c(nc3ccc(C)cc13)CCN(C(=O)c1ccccc1F)C2
",4.22362,0.46323434773,2.4114018155436217
"Cc1nsc(N2CCCN(C(=O)C[C@@H](C)c3ccccc3C)CC2)n1
",3.38744,0.824101061152,2.890590060075416
"O=C(C1=CC2=CC=N[C@@H]2C=C1)N1CCC[C@@H](CN2C[C@H](CCO)N[NH2+]2)C1
",-0.8498,0.585649440428,5.127259113083754
"Cc1cc(C)nc([C@@H](C#N)C(=O)COc2cccc(NC(=O)C3CC3)c2)n1
",2.69722,0.8061511168109999,2.8944444173727657
"COCCn1nc(C)c(NC(=O)c2cc(SC)ccc2C)c1C
",3.42896,0.806013949866,2.269511201545262
"C[C@@H](NC(=O)c1ccccc1Nc1ccccc1)[C@@H]1CCCO1
",3.7275,0.8593377752060001,2.649317997074768
"CCC1(CC)CC[NH+](C[C@](C)(N)CO)C1
",-0.2089,0.613975445782,5.223220240723449
"Nc1cccc(-n2ccc(-c3cc(Cl)ccc3O)n2)n1
",2.8755,0.753350728767,2.470499601059455
"CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cnn(-c3ccc(F)cc3)c1)CC2
",2.3804,0.561669967707,4.020471866773193
"Cc1cc(=O)cc(C)n1[C@H]1CCC[NH2+]C1
",0.36344,0.725208354608,4.4167383875254735
"CN1CCN(C(=O)C2CN(C(=O)CCN3CCc4ccccc43)C2)CC1
",0.6716,0.809922089964,2.2692511110852815
"CCN(CC(=O)NC)S(=O)(=O)C[C@@H](C)CCl
",0.259,0.691253416217,3.2583637413896414
"O=C(C[NH2+]Cc1ccco1)Nc1cccc(Br)c1
",1.7442,0.890372011371,3.035193236642802
"Cc1ccc2c(c1)N(C(=O)N1CCC[C@@H](C(=O)NCc3ccccc3F)C1)C[C@H](C)O2
",3.86982,0.786076126476,3.1330226437037485
"NC(=O)[C@@]1([NH2+]C2CC2)CC[C@H](Sc2ccc(Cl)c(Cl)c2)C1
",2.5879,0.858787950549,4.4502133683463985
"Cc1c(NC(=O)[C@H]2CCCN2C(=O)C2CC2)cccc1[N+](=O)[O-]
",2.2427200000000003,0.682218792483,2.4671219647723137
"COc1cccc(N2CCN(C(=O)CN3C(=O)c4cccnc4Oc4ccccc43)CC2)c1
",3.1915,0.6063163946019999,2.3678727761673493
"O=C(N[C@H]1CCC[C@H]1Cc1ccccc1)c1cnccn1
",2.6178,0.934093486048,2.802440047562621
"NC(=O)[C@@]1([NH2+]C2CC2)CC[C@H](Sc2cccs2)C1
",1.3426,0.865986839675,4.907326303567557
"CCC(=O)NC[C@H](c1cccs1)[NH+]1CCCC1
",0.9941,0.8175598670020001,4.365027109588802
"O=C(C[C@@H]1CN(Cc2ccccc2)CCO1)Nc1ccsc1
",2.9777,0.912761745828,2.579126546449311
"O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccccc1Br
",2.1333,0.467648726846,2.6683057035100024
"C[C@H](CCc1ccccc1F)C(=O)N1CC[NH+](CC2CC2)CC1
",1.5315,0.852952055257,3.9078009504020685
"CC(C)Nc1ncccc1C(=O)N[C@H](C)c1nc(C(C)(C)C)no1
",3.0734,0.8639238232780001,2.9785346914774244
"C[C@H]1COC(=O)N(c2cccc(-c3ccc(C=O)cc3)c2)C1
",3.7588,0.7862355963850001,2.6947011533808407
"CC(C)c1nc(C[NH+]2CC[C@@H](C)C[C@H]2C)cs1
",2.4698,0.875085143008,4.902718222860941
"Nc1nc(C(=O)N2CCC[C@@H](COc3cccc(F)c3)C2)n[nH]1
",1.4572,0.8978293803740001,2.955386899837248
"C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2ccccc21
",3.0719,0.569560385678,3.1369286762012685
"CC[C@@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N1Cc1cccc(O)c1
",1.6538,0.893052437227,3.360204418141332
"COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2cnn(C)c2C)cc1
",1.58902,0.887041013524,2.8533020175678274
"Cc1cc(C(=O)NNC(=O)c2cccc(I)c2)c(C)o1
",2.5758400000000004,0.616400054339,2.1550956555312983
"O=C([O-])CC[C@@H](C(=O)[O-])N1Cc2ccccc2C1=O
",-1.709,0.666378345166,3.624867103201272
"O=C(N[C@@H](ON1C(=O)[C@H](O)Oc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1
",2.7883,0.570545628961,3.5051307760652457
"O=C(c1cc(-c2ccccc2)no1)N1CCC[C@@H](c2cc(=O)[nH]cn2)C1
",2.4447,0.7829105719689999,3.055854827589497
"COc1ccccc1C1(CNC(=O)NCCCO)CCCC1
",2.1886,0.678361193665,2.272138741802141
"CCc1[nH]nc(NC(=O)Nc2nc(C)c(C)s2)c1C
",2.99786,0.7989898426350001,2.673866399145819
"Cc1ccc(CNC(=O)CC[C@@H]2CCC[NH+](Cc3nc4ccccc4nc3C)C2)o1
",2.7311400000000003,0.628565406216,4.022533701076821
"C[C@@H]1C[C@@H](NC(=O)c2cnn(-c3ccccc3)n2)CN1c1ccccc1
",2.6645,0.785067479339,3.050315194379145
"CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2cccc(C)c2C)CC1
",2.58454,0.6548623293379999,3.687098058564712
"Cc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(N(C)C)cc1)C(=O)N2
",2.47372,0.847209316752,2.744558252531755
"C=CCNC(=O)N(CCc1cccc(F)c1)C1CC1
",2.7282,0.781581021276,2.251052136557899
"C[C@@H](c1ccco1)N(C)S(=O)(=O)c1cc(Br)ccc1Cl
",4.0772,0.775512430164,2.771344507336437
"COc1ccc(C2=NN=C[C@@H]2/C=C(\C#N)C(=O)Nc2ccc(C(C)C)cc2)cc1
",4.31198,0.568089067282,3.269541163172292
"CCOc1cc(NC2C[C@H](C)O[C@@H](C)C2)ccc1C
",3.76162,0.8704966959899999,2.942736138012989
"O=C1N[C@H](C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CS1
",1.4768,0.750769738432,3.9407787538820926
"CN(C[C@H]1CC[NH+](C)C1)C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1
",-0.9902,0.6272671372240001,5.686023415341188
"CC[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cc(C)ccc2C)C1
",3.32694,0.826283918927,2.767728322738068
"N#Cc1ccc(OCC(=O)NNC(=O)Cc2cn3ccccc3n2)cc1
",0.97488,0.677076458671,2.3071759510021224
"C[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)C1CC1
",4.5941,0.8267535083390001,2.6304683163809486
"COc1ccc(-c2n[nH]cc2/C=C(/C#N)c2nc(-c3ccncc3)cs2)cc1
",4.66798,0.482206162131,2.823122741660788
"CC(C)[NH+](C)CCNc1nc(Cl)ncc1Cl
",1.1184,0.7932097087559999,4.2372715820458655
"O=C(c1cccc[n+]1[O-])N1CCCCCCC1
",1.7263,0.552722127896,2.323268465671012
"C[C@H]1CCC[NH+](CCNC(=O)/C=C/c2ccc(C(N)=O)cc2)C1
",0.2297,0.673291067897,4.076339143414076
"Cc1ccccc1NC(=O)Nc1cnc(-n2nc(C)c(C)c2C)nc1
",3.5399800000000003,0.74790961523,2.2635107966162025
"CCn1c(C[NH+]2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N(C)C)ccc21
",1.565,0.669446614048,4.246670419509135
"COCCCn1cnnc1[S@](=O)Cc1nc2ccccc2s1
",2.2321,0.6204555500310001,3.3275819569522707
"CC(C)(C)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1
",-0.5833,0.770281566633,3.376545651607998
"Cc1cc(NC(=O)C[NH+]2CCC[C@H]2c2cnn(C)c2)n(C)n1
",-0.17948,0.8498916205079999,4.563011843870556
"O=C(NCCNS(=O)(=O)c1ccccc1)N1CCc2ccccc21
",1.7372,0.816551321476,1.999559894291021
"Cc1occc1[C@H](Cl)Cc1c(F)cccc1F
",4.38882,0.7110772250290001,2.974487819699359
"CC[NH+]1CCN(Cc2cc(F)cc(C#CCO)c2)CC1
",-0.1101,0.7781122688,3.7477271314238263
"CC[C@H]1CN(C)c2ccccc2CN1C(=O)CCCN(C)C(=O)OC
",2.722,0.817780224377,2.997189758601017
"O=C(Cc1ccccc1F)NCc1ccc(N2CCCC2=O)cc1
",2.8114,0.912418163841,1.887532469541858
"O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1cccnc1
",-0.0623,0.832889066338,2.4438287906120912
"Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(NCc2ccco2)s1
",3.2128400000000004,0.586737412336,2.976797681563209
"CCC(CC)NC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1
",0.1688,0.688054161531,4.098200359278483
"C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)[C@H](O)c1ccc(F)c(F)c1
",1.1275,0.8739193856380001,4.5325618489365205
"Cc1ncc(C)[n+]2c(C)csc12
",1.80706,0.5675272421199999,3.5651024005686764
"O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
",2.0663,0.427585800695,2.3992725116267053
"Cc1noc(C2CN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)n1
",2.09632,0.849372652533,2.6343187087041144
"COc1cc(Br)cc(C)c1NC(=O)c1ccc(OCC2CC2)nc1
",4.20222,0.7702147689830001,2.263865180568663
"Cc1csc([C@@H](NC(=O)Cc2ccc(C)c(O)c2)C2CC2)n1
",3.2755400000000003,0.8747375115200001,2.8885288240708054
"CC[C@H](Br)C(=O)Nc1nc2c(F)cc(Br)cc2s1
",4.3099,0.753869522772,2.972804211196987
"COc1ccc([C@H](C)NC(=O)c2cc(C(C)C)n(C)n2)cc1F
",3.1822,0.907306213777,2.7756190225532418
"Cc1ccc(C)c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
",2.80724,0.8588263936,2.7324319236133405
"C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCCC[NH+](C)C)c1
",0.5141,0.703097288791,3.325094775323427
"CC(C)c1ncc(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)s1
",1.9846,0.893812953953,4.721550739934524
"O=C(c1cccnc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
",3.3452,0.805033526785,2.979312166627775
"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C2CC2)n1-c1ccccc1
",4.0007,0.5936781570449999,2.871023369163069
"CCC(C)(C)Oc1ccc(S(N)(=O)=O)c(N)c1
",1.4836,0.807374240272,2.4702854629594384
"Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3O)SC2=S)cc1
",3.93062,0.570080797046,2.139254909206441
"O=C(CC[NH2+]Cc1ccc(C2CC2)cc1)NC1CC1
",1.2961,0.7204155267419999,3.0235617640373382
"C[C@H]1CC[C@@](Cc2nc(C(C)(C)C)cs2)(C(=O)[O-])C1
",2.5394,0.853166180421,4.0304141197426935
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@](O)(c1cccs1)C1CC1
",2.3172200000000003,0.398161416354,3.1658951450234927
"O=C(OCc1nc(-c2ccsc2)no1)C1CCN(C(=O)Nc2ccccc2)CC1
",3.7854,0.6213819955709999,2.3084754192587815
"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1ccc(F)c(F)c1
",2.3553,0.869363911697,2.8251966707834644
"O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
",4.0612,0.660494310611,2.9231477330281788
"CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C
",-1.5983,0.628655024199,3.2835598280370952
"CCCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
",4.5841699999999985,0.538186976166,3.1672324707137616
"C[C@@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
",3.394,0.654626582766,2.6268886335024213
"O=C1NCCCc2[nH]c(-c3ccnc4ccccc34)nc21
",2.3009,0.71839536439,2.532256523657976
"CC(C)c1ocnc1CSCC(=O)Nc1ccc(F)cc1F
",3.9481,0.843418733678,2.6208411377668317
"N#C[C@@H](c1cncn1C1CC1)N1CCCCC1
",2.26858,0.801423600431,3.2071382555856607
"CCOCc1ccc(NC(=O)COc2ccc(F)cc2)cc1
",3.3797,0.836208222309,1.6217519286153284
"Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccsc1
",3.14542,0.933864572173,2.0211946923111106
"COC[C@](C)(O)CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
",0.2923,0.7058401461480001,3.0955961622996213
"O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(C(=O)CCCC2CCCC2)C1
",3.9086,0.780226197437,2.529688252690711
"[NH3+][C@@H]1CCCC[C@H]1CCSc1ccccc1
",2.9695,0.791947542644,3.5480479540600083
"O=C(Cc1cccc2ccccc12)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
",3.5453,0.3670695814,2.2266944959484025
"CCOc1cccc(/C=N/c2ccc(F)c(NC(=O)c3ccoc3C)c2)c1O
",4.83432,0.571852839283,2.50872185819723
"C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1
",-1.306,0.675966161083,2.376082733861113
"Cc1ccc(NCc2c(F)cccc2F)c(C)n1
",3.58874,0.8751761110390001,2.1054941952226827
"Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C
",3.95404,0.528963755649,2.05125457033472
"Cc1cc(F)cc(C(=O)c2ncc[nH]2)c1
",2.08822,0.764272548266,2.44778037155117
"C[NH+](C)CC[C@@H]1CN(Cc2nc3c(s2)CCCC3)CCO1
",0.7573,0.885252458752,3.9467436648698127
"FC(F)CN1C[C@@H](C2CCCCC2)[NH2+]Cc2ccccc21
",2.784,0.903310277698,3.8726168048445926
"CCOc1cc(NC(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)ccc1OC
",2.9471,0.6839332237610001,2.5247940677224143
"Cc1cc(Cl)nc(C2CCN(S(=O)(=O)N(C)C)CC2)n1
",1.42422,0.798789934109,2.5641824620581044
"O=C(O/N=C/c1ccncc1)c1ccc2c(c1)OCCO2
",2.0437,0.492135617962,2.351106399588497
"Cc1cnc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1
",1.83514,0.802486713526,2.2488824021530487
"CC[C@@](C)(C(=O)Cc1ccsc1)N1CCOCC1
",2.3606,0.82070247436,3.278859673381862
"Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1
",3.96262,0.639598495698,2.316192294442644
"O=C([O-])[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[NH+]1CCOCC1
",-2.1414,0.6422830998560001,4.941046452912328
"CC(=O)N(CCc1ccccc1)CC(=O)Nc1cc(C#N)ccc1C
",2.8964,0.874741800023,2.027928379033785
"COc1ccc([C@H]2c3c(C)n[nH]c3Nc3[nH]c(=O)[nH]c(=O)c32)c(OC)c1
",1.34912,0.444381891328,3.4668965224483514
"C[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1
",2.9143,0.863180048186,2.9380727527374297
"CNc1nc([C@H]2CCCCN2Cc2ccc(N3CCCC3)cc2)[nH+]c2c1CCN(C(C)=O)C2
",3.1694,0.748831887472,3.6887566163174794
"COC(=O)[C@@](C)([NH3+])C[C@@H](C)N1CC[NH+]2CCCC[C@@H]2C1
",-1.3084,0.666276495501,5.661162095101449
"Cn1cnc(S(=O)(=O)NC[C@@H]2CC=CCC2)c1
",1.0547,0.8291597052240001,3.2586994604522217
"Clc1ccc(-c2cnc3cccnc3n2)s1
",3.4067,0.648251860411,2.3837514213385127
"CC(C)CCOc1cccc(NC(=O)c2cnccn2)c1
",3.1538,0.872903454322,1.9501174665860168
"COc1ccc(NC(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1C
",2.37842,0.888494693214,2.988098354003196
"CC(C)Cn1ncc(C(=O)N[C@H]2CCC[C@H]3OCC[C@H]23)c1C1CC1
",3.1039,0.8903810902320001,3.7171986743355214
"C[C@H](CCO)NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
",0.628,0.700527201849,2.4232398087604348
"CCOC(=O)c1c(NC(=O)COc2cccc3cccnc23)sc2c1CCCC2
",4.3693,0.585001290257,2.2439061303124355
"CN1C[C@@]2(CCN(C(=O)c3cnc4cccnn34)C2)OC1=O
",0.396,0.777822759765,3.8238899385859138
"Cc1ncc(C(=O)N(C)C)c(C2CCC(CNC(=O)c3ccccc3F)CC2)n1
",3.32972,0.823135447503,2.4471008189571237
"CCCc1ccc(C[NH+]2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)o1
",1.3416,0.8888637200730001,5.225128016379807
"CCC(=O)Nc1cccc(NC(=O)CCCO)c1
",1.7461,0.724728119385,1.720288656761145
"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CCN(C(C)C)CC1
",1.5420200000000002,0.905658591414,2.5805354854580718
"COc1cccc2cc(CN3C[C@@H](CO)OC[C@@H]3C)oc12
",2.023,0.93832683814,3.305018434659395
"CC(C)(O)COc1ccc(NC(=O)C2(c3cccc(F)c3)CCOCC2)cc1
",3.6623,0.772553567881,2.405059735509792
"CCS(=O)(=O)c1ccc(NCc2nc(C)no2)cc1
",1.78372,0.90534499628,2.185789727269075
"O=C(c1coc(-c2ccccc2)n1)N1CCC(OCc2ccccc2F)CC1
",4.3021,0.634835739929,2.226144130028516
"COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
",4.5756,0.553017095023,2.083986916073659
"Clc1cc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)cc2c1OCCO2
",3.8799,0.502427655405,2.4823694226659434
"CC[C@H](C)NC(=O)CSc1nccn2nc(-c3ccc(C)c(C)c3)cc12
",4.01994,0.643883070449,2.8665443622797517
"CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1csnn1
",2.7287,0.911278130424,3.5944264909075536
"COc1ccc([C@@H]2CCCCC[NH+]2CC(=O)Nc2ccccc2)cc1
",2.8339,0.873493691834,3.6245053233227296
"N#Cc1ccc(CN2CC[C@@H]([NH+]3CCCC3)C2)o1
",0.40428,0.857798082461,4.654821544806774
"Cc1cccc2[nH]c([C@H]3CCCN3C(=O)C3CC[NH+](C(C)C)CC3)nc12
",2.23812,0.889320907508,3.859289525039985
"CCc1nn2c(=O)cc(COC(=O)CSc3ccc(C)cc3)nc2s1
",2.85732,0.483586844877,2.4661795135330884
"CNC(=O)[C@@H](CC(C)C)NC(=O)c1sc(-c2ccccn2)nc1C
",2.40402,0.8413409781,2.7374694413429435
"C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC[C@@H](C(N)=O)C1
",2.5058,0.921278880634,2.8825021998415803
"O=C(c1ccc(Cl)o1)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
",3.9392,0.800783601309,2.868991688652022
"COc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1F
",5.7273,0.175320028149,2.3453209962691712
"CNC(=O)C[C@@H](Nc1ccc(Cl)c(Br)c1)C(=O)OC
",2.1921,0.8021820698190001,2.7701791637651425
"Cc1cscc1[C@H](O)c1cc(Cl)sc1Cl
",4.50652,0.81988528174,3.5590369401923194
"Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
",1.81142,0.518623982028,2.135421197972628
"Cc1nc(-c2ccncc2)ncc1[C@H](C)NC(=O)[C@H]1N=NC2=C1CCC2
",3.29662,0.901447492796,3.7934681498447316
"CO[C@@H](CNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1)c1ccc(F)cc1
",1.4568,0.8551749506470001,3.4132997609663978
"O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)N1CC[C@H]([NH+]2CCCC2)C1
",1.7322,0.815696744814,4.076666024640943
"CCN1CCN(C(=O)c2cnc3ccc(C)cn23)CC1
",1.42042,0.838545696067,2.2595570909379963
"Cc1cc(C(=O)NCCOc2ccc(F)cc2)ccc1[N+](=O)[O-]
",2.85112,0.5006113459570001,1.8155515518199865
"Cc1cc(O[C@H](C)C(=O)N(Cc2ccc([C@@H]3C[C@@H]3C)o2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl
",4.65644,0.5514066154739999,3.8643488571529705
"CCOC[C@H]1CCCN(C(=O)Nc2c(C)cccc2C(C)C)C1
",4.39882,0.836817238213,2.6514918823547298
"COc1ccc(CSc2nc(C)cc(N3CCOCC3)n2)cc1
",2.92252,0.6146589489450001,2.088225880895763
"CC(C)C[C@H]1COCCN1C(=O)/C=C/c1cnc(C(C)(C)C)s1
",3.7273,0.764540678389,3.4303747120250616
"C[NH+]1CCN(Cc2ccccc2C(=O)c2ccc(F)cc2Cl)CC1
",2.0404,0.860139041611,3.0803676456189777
"Cc1ccc(F)cc1S(=O)(=O)NCCC(=O)N(C)C
",0.8907200000000001,0.8881427439390001,2.027051097370672
"Cc1nn(CC(C)C)c(Cl)c1C(=O)OCc1cn2cc(Cl)ccc2n1
",4.15902,0.598879446302,2.600620466945873
"O=[N+]([O-])c1cc(F)ccc1OC[C@H]1Cc2ccccc2S1
",3.8297,0.616300878567,2.8976743836592203
"O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Cl)c(F)c1
",2.5763,0.886127741573,1.9358547496913765
"CCc1cccc(S(=O)(=O)NC2CC[NH+](C3CCCC3)CC2)c1
",1.5172,0.863939416309,3.465271940806001
"COCCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
",3.0936,0.528263442424,2.3811058571820802
"CCC(CC)(CNC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccccc1
",2.6513,0.837620249629,2.841243796838194
"CCC[NH2+][C@@H](Cc1ncccc1C)c1cccc(F)c1
",2.78632,0.856191388373,3.600605910845209
"Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1[N+](=O)[O-]
",4.3118,0.333409963307,2.587765570270067
"COc1cc(NC(=O)c2ccccc2Cl)c(C(=O)N2CCN(c3ccccc3)CC2)cc1OC
",4.5719,0.53567599503,2.024585533342922
"COc1cc2oc(=O)ccc2cc1[C@H](OC)[C@@H](O)C(C)(C)O
",1.6209,0.823027768771,3.442286815481779
"Cc1nc(COc2cccc(/C=C/C(=O)N3CCC3)c2)cs1
",3.27602,0.7821524611339999,2.1885167637801644
"C[NH+](C)CCNS(=O)(=O)C1=CN=C([C@H]2NN[C@H](c3ccc(F)cc3)O2)C1
",-0.9752,0.509228210153,4.990911606114488
"COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1
",2.5266,0.690837267351,2.952433254545316
"C[C@H]1C[C@@H](CC(=O)N2CCn3c(nnc3-c3ccccc3)C2)CC(C)(C)C1
",4.1398,0.788767226374,3.2944375093319813
"Cc1ccc(-n2nnc(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)c2C)cc1
",0.6795399999999999,0.882830938654,3.8186502933033504
"Cc1noc(C)c1C[C@@H](C)NC(=O)N(C)CCc1cccc2ccccc12
",4.25974,0.681158573002,2.7918911785063667
"Cc1ccc(S(=O)(=O)[N-]c2ccc(OC[C@H]3CCCO3)cc2)s1
",4.00842,0.759742601031,3.6476022844526335
"C[C@H](NC(=O)C[NH+]1CCCC1)c1ccc(NC(=O)C2CC2)cc1
",0.8909999999999999,0.740951240425,3.6184248557275116
"C[C@H]1CCC[C@@H]2CCCN(C(=O)C[C@H]3C=CCC3)[C@H]12
",3.7699,0.67239944889,3.785238739738027
"CO[C@@H](C)C(=O)N1CCOc2ccccc2C1
",1.4425,0.7862078335539999,2.5458994604522225
"CCOC[C@@H](C)NC(=O)c1ccc(C)cc1NC
",2.19152,0.8158557788590001,2.513332311667945
"O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1
",1.2104,0.685400275107,3.771312912676117
"COc1cc(-c2ccc(C)cc2Cl)ccc1O
",4.02962,0.8382816230419999,1.729002424721081
"O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1
",4.4263,0.694227433281,2.5419311284025334
"CCN(Cc1cccs1)C(=O)N[C@@H](C)CS(C)(=O)=O
",1.7127,0.876660803697,2.8682533719099386
"CCC(=O)N1C[C@@H]2NC(=O)[C@@H]2C1
",-0.6468,0.551650238442,3.5422059560546426
"COc1ccc(N[C@H]2CS[C@H](C)C2)cc1Cl
",3.6545,0.869423268819,3.2798363664986345
"CCO[C@@H]1C[C@H](N(C)C(=O)c2ccc(F)c(NC(C)=O)c2)C1(CC)CC
",3.8399,0.7745426327860001,3.5129648531414346
"CCOC(=O)[C@H](C)c1nc2cnccc2n1CC
",2.1178,0.779413942482,2.935424343065119
"Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1
",4.3278,0.511642130173,2.113376849411985
"O=C([O-])c1cc2ncc(Cl)cn2n1
",-0.2538,0.652000177751,3.2036935961626725
"CCOc1ccccc1NC(=O)NCc1ccccc1
",3.407,0.856856307564,1.4942818431367948
"Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC(C)C
",-0.7420800000000001,0.798570537385,3.5317985925942343
"Oc1cc(-c2ccc(Cl)cn2)cc2c1OCC[NH+](CCn1cncn1)C2
",1.1766,0.7276676157330001,4.130500374148202
"O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1cccc(F)c1F)NCc1cccc(-n2cccn2)c1
",0.7403,0.515792172115,4.074890837559616
"CC(=O)N1CCN([C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1
",1.5431,0.828155311208,2.9345177006022656
"C[C@H](OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-])C(=O)N[C@@H]1CCCc2ccccc21
",3.1705,0.400452787065,3.1043346321294365
"O=C(Cc1noc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
",3.3725,0.7085498469120001,2.102079897925851
"C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccco1
",3.7662,0.819750147687,2.3881191122958882
"CSC[C@H](C)N(C)C(=O)NCCC(=O)N(C)C
",0.8576,0.783329263187,3.105742729682992
"COc1ccc(N2CCN(C(=O)c3noc4c3CCCCC4)CC2)cc1
",2.9145,0.78576993682,2.227625643309814
"Cc1nn(Cc2ccccc2)c(C)c1C(=O)N[C@H]1CCCNC1=O
",1.55664,0.90325430625,2.6469349699320013
"O=C(NCc1ccccc1)N1CCN(c2ccc(-c3noc(C4CCCC4)n3)c[nH+]2)CC1
",3.2401,0.656725257314,3.0264192322744794
"O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCC1
",3.7878,0.817743007439,1.6731753668404998
"C[C@](N)(C#N)CCSc1ccncc1
",1.80478,0.770038508758,3.1331138341262905
"Cc1cccc(OC[C@H](O)CNC(=O)c2sccc2-c2ccccc2)c1
",3.89322,0.644156757483,2.494090714229173
"N#Cc1ccccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
",2.61498,0.85715648764,2.23538948103038
"C[C@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21
",4.4689,0.589602460368,3.7850040005251273
"COc1ccccc1N1CCN(C(=O)C(C)(C)C)CC1
",2.3899,0.831614143026,1.8345395716152133
"Cc1cccc(N2C(=O)S[C@@H](Nc3c(Cl)cccc3Cl)C2=O)c1
",4.93982,0.7993906780869999,2.8790252958162696
"COc1cc(F)c(NC(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)cc1OC
",3.18052,0.596238240693,2.787649466604416
"COc1ccccc1Nc1ncc(-c2nc3ccccc3o2)cn1
",4.037,0.589928967029,2.0994913088654257
"Cc1ccc2[nH]c(=S)n(-c3ccc4c(c3)CCC4)c2c1
",4.48521,0.623185971416,2.2969481561341443
"CC[C@@H]([NH2+]C[C@@]1(O)CCOC1)c1cccc(Br)c1
",1.615,0.8747205322589999,4.305746213069819
"c1ccc(C[C@H]2CCC[C@H]2[NH2+]C[C@@H]2C[NH+]3CCN2CC3)cc1
",-0.4561,0.785077911306,5.887898089476477
"Cc1ccc(Oc2ccc(NC(=O)N[C@H]3[C@@H](CO)[C@H]4CC[C@@H]3C4)cc2)nn1
",3.10582,0.743923280666,4.274602024672516
"Cc1cc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)ccc1OC(C)C
",4.075,0.718500296107,2.269842744818421
"Cc1ccc(CNc2cc[nH+]cc2Cl)cn1
",2.46962,0.885718841594,3.3813217194954897
"COC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CCCCCC2
",1.6623,0.830723323562,2.56272895566614
"Cc1cc(=O)n(C)cc1NC(=O)c1cnn(-c2ccccc2Cl)c1
",2.78512,0.790602085448,2.3655827465847366
"COC(=O)N1CC[C@H](NCc2cnc(-c3cccs3)s2)C1
",2.8019,0.933936710419,2.9612425299391703
"CC[NH+]1CCN([C@H](C)C(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1
",1.03654,0.853195604174,3.6013426762945056
"Cc1cccc([C@@H](C)CNC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)c1
",3.10432,0.812593538307,3.0253530245859555
"N#Cc1ccc(C(=O)NCC(=O)Nc2cnn(-c3ccccc3F)c2)cc1
",2.25158,0.727715105087,2.1334044833165433
"CC(C)c1n[nH]c([C@@H]2CN(C(=O)[C@H]3C[C@@H]3c3cccnc3)CCO2)n1
",2.0267,0.924152325015,3.779359301092283
"CN(CCOCC1CC1)c1nc(CCl)cc2ccccc12
",3.8364,0.555970118987,2.5159128512013997
"CCn1cc(C(=O)N(C)[C@@H](C)c2sc(C(C)C)nc2C)cn1
",3.62452,0.823360762511,3.227418344664134
"CS(=O)(=O)NCC(=O)N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",-0.7927,0.769360750442,5.237882473932727
"C[NH2+][C@@H](Cc1ccsc1)c1c(F)cc(Br)cc1F
",3.2658,0.869882640173,3.88147111229589
"Cc1cc(N2CC[C@@H](c3ccnc(N)n3)C2)ncn1
",1.15112,0.878773306098,3.055981944513805
"Cc1cc(NC[C@@H]2CC[C@@H](C(=O)N(C)C)O2)n2ncnc2n1
",0.48042,0.902298306015,3.627637154044256
"COc1ccc([C@@H](NC(=O)c2oc(C)nc2C)c2ccc(F)cc2)cc1
",3.95854,0.7273766735510001,2.645959957643294
"CCCCn1nnnc1C[NH+]1CCC(N2CCN(CC)C2=O)CC1
",-0.222,0.77202132405,3.8373358140234632
"CO[C@H](C)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
",1.7858,0.9221812569,2.4466299590014504
"COCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1Cl
",3.5529,0.915149737959,2.6078176368973254
"CC(C)COC(=O)N1CCN(Cc2cnc[nH]2)CC1
",1.3199,0.902533153408,2.2839463794219537
"CN(Cc1nnc(C2CC2)n1C)C(=O)CSc1ccccc1F
",2.5823,0.760226662744,2.4207193402815257
"CCc1ccc(CNc2ccc(Cl)c(C(=O)[O-])c2)cc1
",2.878,0.91307700695,2.1771212898969328
"O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1cccc(Br)c1
",2.9408,0.7048398005840001,2.5123712298216887
"CC(C)OCCCNC(=O)NNC(=O)c1ccc(Cl)cc1
",2.0991,0.557873933359,1.9799871217584268
"c1ccc(-n2nnnc2N2CCC(c3nc4ccccc4o3)CC2)cc1
",3.1875,0.558871926171,2.323692211357153
"COc1ccc(COc2cccc(CO)c2)cc1F
",2.9056,0.8925248709129999,1.7096412512168246
"CCOc1ccccc1NC(=O)N[C@@H]1CCCn2c(C)nnc21
",2.64182,0.905460135305,2.768449137599486
"CC(=O)N1CCC(NC(=O)c2cccc(Nc3ncccn3)c2)CC1
",1.9609,0.8939528621520001,2.0791916207920287
"Cc1ncc(/C=C/C(=O)N(C)[C@@H]2CC[NH+](Cc3ccccc3)C[C@@H]2C)s1
",2.41662,0.821120312217,4.552308604275352
"Cc1c(/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C
",3.14242,0.477737109493,2.540543491400806
"c1nc(C[NH+]2CCC3(CCCCC3)CC2)c[nH]1
",1.5389,0.806765807316,4.662466485339102
"Cc1ccc(Cn2ccnc2SCC(=O)Nc2nnc(C)s2)cc1
",3.1305400000000003,0.675586789492,2.225278288939853
"CC[C@@H](C)NC(=O)[C@H]1C[C@@H]1c1ccccc1
",2.7048,0.8213802954230001,2.7375915402639723
"CC[C@@H](C)[C@H]1C[NH+]=C(N)N1c1ccc(F)cc1
",0.4557,0.8169568891910001,4.009614178391841
"Clc1ccccc1OCCC1OCCCO1
",2.8719,0.8064642562890001,2.1620155784579875
"COc1cccc(C[NH+](Cc2cc(C(N)=O)cs2)C2CCC(O)CC2)c1
",1.7442,0.6951479363549999,3.952431105081564
"CCc1nc2sc([C@@H](c3ccccc3F)[NH+]3CCC(C(N)=O)CC3)c([O-])n2n1
",0.4355,0.658986572059,4.443952679846871
"C[NH2+]C(C)(C)c1nc([C@H]2C[NH+](C)CCN2C)no1
",-2.0009,0.6963711353730001,5.682362908978951
"CCN(Cc1ccccn1)C(=O)c1cc(S(=O)(=O)NC)ccc1Cl
",2.3054,0.8505327532089999,2.154404132661348
"C[C@](O)(C[NH2+]C1CC1)[C@H]1CCOC2(CCC2)C1
",0.8125,0.776101792536,5.263545727216274
"COCCn1nc(C)c(NC(=O)Nc2ccc3nc(C4CC4)oc3c2)c1C
",3.80894,0.667871594239,2.4810672573845807
"O=S(=O)(CCSc1ccc2ccccc2c1)Oc1ccccc1
",4.3407,0.472093364827,2.0817161219979425
"Cc1cc(C)n2nc(C(=O)Nc3ncc(Cc4ccccc4Br)s3)nc2n1
",3.80324,0.502980477162,2.600904583216643
"O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(Br)cc1
",3.697,0.7940964284909999,2.9808883832705817
"COc1ccc(C(=O)Cn2cnc3c(=O)[nH]c(=O)n(C)c32)c(F)c1
",0.4539,0.7142446466560001,2.5456775592347736
"Cc1ccc(C(C)C)c(OCC(=O)N2N=C(CC(C)C)C[C@]2(O)C(F)(F)F)c1
",4.38252,0.738085049439,3.2347147735861794
"CCOc1ccc(CN(C)[C@@H](C)c2sc(C)nc2C)nc1
",3.74664,0.790906925836,2.978286213897947
"O=C([C@H]1C=C(c2ccccc2)N=N1)N1CCOCC1
",1.7207,0.815962045317,3.187742124333986
"CC1CC[NH+](C[C@@H]2CCCN(C(=O)N[C@H](C)CC(=O)NC(C)C)C2)CC1
",1.026,0.665464591963,4.2409839190755
"CC[C@H](NC(=O)C(=O)Nc1ccc(F)cc1F)c1ccncc1
",2.5658,0.8490913079699999,2.585084430431655
"COc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc(OC)c1OC
",3.3495,0.827153032232,3.153897906970497
"Fc1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1
",3.7762,0.775655738745,2.1010582606306802
"CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2cn(C)c3ccccc23)C1
",4.3823,0.514968441926,2.9390787136754373
"CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
",2.7818,0.757055127235,2.210614165889538
"Cc1ccc([C@@H](C)NC(=O)N(CCc2cccc(F)c2)C2CC2)o1
",4.20482,0.8282275311480001,2.754907861132109
"O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCC(n2cccc2)CC1
",3.3611,0.899211980036,2.796834458484918
"Cc1ccc([S@](=O)O)cc1Cl
",2.22902,0.691784888479,2.7787044682245465
"O=C(NCC[NH+]1CCC(c2ccsc2)CC1)NC1CCCCC1
",2.1423,0.760594871193,3.583199275236277
"Cc1ccc(NC(=O)C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1F
",0.35062,0.750384343344,4.953572459809006
"C[C@]1(C(=O)NCc2ccc(F)cc2)Cn2nc(-c3cccs3)cc2C(=O)N1Cc1ccccc1
",4.4818,0.428610068191,2.9805562198572897
"c1ccc(C[C@@H]2c3ccccc3CCN2c2cc(-n3ccnc3)ncn2)cc1
",4.0088,0.52736253927,2.920672154043558
"COc1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1NC(=O)c1cccs1
",5.5767,0.500272503923,2.094707656563962
"COCC[C@H](C)C(=O)N[C@@H](C)c1noc(-c2ccc(Cl)cc2)n1
",3.2398,0.825486478072,3.0682295391241348
"CCN(CC)C(=O)c1ccc(-n2cccn2)cc1
",2.3543,0.8271646291689999,1.9149231182996065
"COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccnc1)S(C)(=O)=O
",2.2145,0.775445938568,2.7265416611414164
"CCc1nc(C(=O)N2CC[NH+]([C@H](C)C(=O)[O-])CC2)n[nH]1
",-3.1538,0.626674888849,4.766073691485621
"Cc1ccc2c(CC(=O)N[C@@H]3CCCC[C@H]3C)coc2c1
",3.97862,0.8943000167190001,2.858336896197855
"C/[NH+]=C(/NC[C@H](C)[NH+](C)C1CC1)N1CCN(c2ccccc2O)CC1
",-1.7642,0.399639257238,4.575357369085187
"COc1cc(C2=NC(=O)C3=C4CC[C@H](C)C[C@@H]4SC3=N2)cc(Br)c1OS(C)(=O)=O
",3.7134,0.570202799604,4.198315889594603
"COCCn1cnnc1[C@H](C)Nc1ncc2c(n1)CCN2c1ccccc1
",2.5818,0.6873582961049999,3.1837302985801648
"O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
",2.5937,0.441250505606,2.433322720520996
"Cc1c(C(=O)Nc2cccc(OCCCC#N)c2)cnn1-c1ccncc1
",3.5106,0.635323203705,2.2818454884652404
"Cc1c(-c2nc(CC(=O)NC3CCCC3)no2)cnn1-c1ccccc1F
",2.97112,0.7399390132960001,2.4814679736723413
"CC(C)(C)[NH2+]CCC(=O)N1CCO[C@@H](CC(=O)[O-])C1
",-1.8942,0.6729134649590001,4.288046132090935
"COc1ccc(OC)c(NC(=O)c2cc(C)n(C3CC3)c2C)c1
",3.70934,0.889445073841,1.9718079048419668
"CNC(=O)c1ccc(N2CCN([C@H]3CCC[NH+](C)C3)CC2)nn1
",-1.3647,0.761247056676,4.0885922795087515
"CC[C@@](C)(NC(=O)[C@H]1OCCc2ccccc21)C(=O)[O-]
",0.3352,0.879094177341,3.6868445257025777
"Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1
",3.76116,0.596254454114,2.4572014229355954
"Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)on1
",2.41692,0.894850036786,2.9580594834599427
"O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl
",3.958,0.505352144149,2.192762157632675
"CCOC(=O)Nc1cccc(NCc2noc(C)n2)c1C
",2.86694,0.873067026173,2.294099422257464
"CC(C)c1cc(/C([O-])=N/S(=O)(=O)c2cccs2)nn1C
",1.1008,0.632782796303,3.3762388723145147
"COc1ccc(OCC[NH+](C)CC(=O)N2CCSc3ccccc32)cc1
",1.7276,0.8089682411300001,3.4580765603830184
"Cc1nn(-c2ccccc2)c(C)c1/C=C(/C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
",5.13432,0.514695621909,2.5216363158914348
"CCO[C@H]1C[C@H](N(C)C(=O)c2nccnc2N)C12CCCCC2
",2.2587,0.922645428875,4.180088368179589
"Cc1cccc(CNC(=O)Nc2cc(S(C)(=O)=O)ccc2F)c1
",2.85932,0.836893837951,1.868126586160649
"CC(C)CC(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12
",3.3049,0.501556829345,2.245449648911853
"N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccc(F)cc1
",1.2342799999999998,0.6776245088789999,3.735711358599533
"C[C@@H]1CCN(C(=O)c2cccc3ncccc23)C[C@@H]1O
",2.0777,0.8665511429070001,2.780488544841333
"C=CCOc1ccc(/C=N\NC2N=NN=N2)cc1OC
",2.3001,0.47019068364,3.2509839651527104
"C[C@@H]1CCCC[C@@H]1NC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
",2.3122,0.686488602826,4.217689244375993
"Cc1ccnc2nc(C(=O)NNC(=O)CCC3CCCCC3)nn12
",1.5542200000000002,0.8360259682860001,2.5132261150268067
"CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4nc([O-])oc4c3)C2)c1
",2.6627,0.596843126516,3.1612288683634318
"CCN(C(=O)c1cccc2c1N[C@H](c1ccc(OC)cc1)[C@@H]1CC=C[C@@H]21)c1ccccc1
",6.1884,0.495462048945,3.3621644102892443
"Cc1cc(C(=O)NCc2ccccn2)c2c(=O)[nH]n(C)c2n1
",0.89502,0.7621950166600001,2.4379126872115697
"Cc1ccccc1C1(c2ccccc2C)C[C@@H]1C(=O)NCc1ccco1
",4.51884,0.706339005954,2.812188560383019
"O=C(COC(=O)/C=C/c1cccs1)Nc1ncc(C(F)(F)F)cc1Cl
",4.0104,0.59640376563,2.460075985340522
"O=C([O-])c1cccc(/C=N/NC(=S)Nc2ccccc2)c1O
",1.0762,0.449686023119,2.5367630594200095
"Cc1ccc(/C=C/CC(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)cc1
",4.04724,0.862838273986,2.138084680992696
"N#C/C(=C\c1c(Oc2ccccc2)nc2ccccn2c1=O)C(=O)NCc1ccccc1
",3.71018,0.366859372679,2.3731369285001542
"C[C@H](c1cccs1)N(C)C(=O)CSc1nc2ccccc2[nH]1
",3.9361,0.696240142765,2.742395658875345
"CNC(=O)CSc1nnc(-n2nc(C)cc2C)c2ccccc12
",2.27044,0.745818810769,2.4547397729738343
"COc1ccc(-c2cc(-c3cnn(C(C)C)c3)c(C#N)c(N)n2)cc1OC
",3.66408,0.722553263106,2.4769727310687912
"Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
",4.25012,0.642775618591,1.8507493789381613
"Cc1ccc(NC(=O)CN2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1
",3.09164,0.863106400814,1.7376939938060565
"O=C(C1CC1)N(Cc1ccco1)c1ccc(F)cc1F
",3.5010000000000003,0.837322789498,2.2234762349518764
"O=C(NCC(=O)N1CCCCC1)Nc1cccc(CC[NH+]2CCCC2)c1
",1.0418,0.720337816354,3.1896090441195315
"CCCOc1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1
",4.68952,0.831381521164,1.5871852110449467
"C[C@@H](C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1)[NH+](C)C
",0.97088,0.862854163572,3.616408921474816
"CCC[C@H]([NH3+])c1ccn(Cc2ncnn2CC(C)C)c1
",1.867,0.844164411035,3.895673261915192
"O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(Cl)s1
",4.5417,0.71620060566,2.299469366820009
"Cc1nn(C)c(C)c1C(=O)/C=C/c1cnn(C)c1
",1.66654,0.614300255091,2.561043055505257
"CO[C@]1(C)C[C@@H](NC(=O)c2sccc2C)C1(C)C
",2.98992,0.904735815993,3.7081996632960617
"C[C@@H]1C[NH+]=C(NC2C(C)(C)C2(C)C)SC1
",0.8301,0.7049151462790001,4.9250385565871815
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)Nc1ccc(F)cc1
",0.8179,0.873797955644,3.3075863613020378
"CCNC(=O)NC(=O)[C@@H](C)[NH+]1C[C@@H](C(=O)OC)[C@@H](C)C1
",-1.4556,0.583670053193,4.720419110538843
"COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1
",3.5527,0.609126334077,2.8079853454157906
"C[C@@]12C(=O)N(Cc3nc(-c4ccccc4)n[nH]3)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1
",2.1689,0.6913213060240001,4.605916056407585
"C[C@H](NC[C@H]1CN2CCC[C@@H]2CO1)c1ccccc1
",2.2004,0.9005882178869999,3.14545893151708
"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccccc1
",2.42652,0.914219931203,1.7293749378089984
"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",1.1585,0.652743474353,3.900875414556477
"C[NH+](C)[C@@H](CNC(=O)NCc1cccs1)c1ccccc1
",1.4331,0.750325677824,3.406206691351528
"C[C@H](CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1cccs1
",1.6394,0.899912954016,3.0669802118477225
"CN(C)c1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1F
",3.8061,0.738613280581,2.5327886934391515
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1C
",4.04854,0.437686474495,2.414671294852166
"COc1cc2c(cc1OC)CN(C(=O)C1=CC3=C(C)C(C)=N[C@@H]3C=C1)CC2
",3.2443,0.814075193611,3.5593397615023203
"CCOC(=O)[C@H]1CCCN(c2ncnc(NCc3cccnc3)c2N)C1
",1.8454,0.76039164943,2.8111214834599423
"CCOc1ccccc1C(=O)NC[C@H](C)c1ccsc1
",3.6803,0.856661111937,2.451443157808772
"[NH3+]CCCCNS(=O)(=O)c1ccc2ccccc2c1
",1.1402,0.788143434179,2.4569207383963114
"COC(=O)[C@@H]1CN(Cc2cc(C)oc2C)C[C@@H]1C
",2.13734,0.7746826805689999,3.2526257033274604
"Cc1nc(C[NH2+][C@@H]2CCCOc3cc(C)c(C)cc32)c(C)s1
",3.35408,0.924948752264,3.9423879665676536
"O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",4.1919,0.622968138652,1.804783142978588
"CC[NH+](CC)CCNC(=O)Cn1nc(C)cc1C
",-0.45916,0.717470814945,3.507616995850628
"N#C[C@H]1CCC[C@@H]1NC(=O)c1c(F)cccc1Br
",3.01028,0.902940313447,3.1940556248345238
"O=C([O-])[C@H](F)Sc1cc2ccccc2[nH]1
",1.3055,0.808520268002,3.6823977281848137
"Cc1cc(C)n(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)n1
",2.01304,0.835714431884,3.4254099296557383
"Cc1cc(CS(=O)(=O)Cc2ccc(Cl)cc2Cl)on1
",3.4048199999999995,0.848708768479,2.4017814879032158
"O=S(=O)([O-])c1ccc(/N=C/c2ccc(O)cc2O)cc1
",1.7525,0.666106086385,2.789664886300528
"C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)NCCc2ccc(F)cc2)CC1
",1.878,0.920385134268,2.713847078607598
"Nc1nc(N)nc(COc2ccc3c(c2)CCC3)n1
",1.1037,0.864941928049,2.251534258209832
"COCCN(Cc1ccsc1)C(=O)CC(C)(C)C
",3.1593,0.7825836385130001,2.3511071057407382
"CC(=O)Nc1ccc(NC(=O)C(=O)N[C@@H]2CC[C@@H](C)C[C@H]2C)cc1
",2.5244,0.74269510786,2.9769802045699936
"CCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O
",1.3512,0.8930001555789999,2.140615425991914
"CC[NH+](CC)[C@@H]1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C1
",-1.1179,0.727803157396,4.430758092136143
"CC(C)c1cccc(N(C)C(=O)Cn2ccc(=O)[nH]c2=O)c1
",1.3230000000000002,0.935548516023,2.3480287418021426
"C[C@@H]1CN(C(=O)c2ccc(NC(=O)C3CC3)s2)C[C@@H](C)O1
",2.346,0.933200925226,3.1103950659591293
"C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1C(=O)NC2(CCCC2)C1=O
",2.5316,0.8317023757909999,3.053790145581781
"COc1cccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)c1
",4.3246,0.655120884493,1.7765054808727925
"CCNC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)o2)c1
",3.11852,0.592484248639,2.2980927950048557
"Cc1ccc(/C(C=O)=C\N(C)C)cc1
",2.09642,0.537992418562,2.3868073063399113
"Cc1cc([C@@H](C)NC(=O)c2n[nH]c(C3CC3)n2)c(C)s1
",2.85144,0.90263405984,3.2018384467303767
"O=C([C@@H]1SCCc2ccccc21)N1CCC[C@H](n2cncn2)C1
",2.4722,0.849072433683,3.539440243309657
"Nc1nc2nnc3c(n2n1)-c1ccccc1C3=O
",0.3129,0.483995123263,2.6754089171161737
"[NH3+][C@H]1CCN(C2CC2)[C@@H]1c1ccc(F)c(F)c1
",1.4845,0.840580076565,3.775189955805915
"C[C@H](NC(=O)c1ccc[nH]1)c1ccc2c(c1)NC(=O)CO2
",1.8366,0.8096675157619999,2.879824383659221
"CNC(=O)NC(=O)[C@H](C)Nc1ccc2oc3ccccc3c2c1
",2.842,0.68938048097,2.5985682876801746
"CC[C@H](C)N(C)[C@@H](C[NH3+])C1CCCCC1
",1.9075,0.7473567790610001,3.9191970699917413
"Cn1nnnc1SCC(=O)Nc1ccccc1C(=O)c1ccccc1
",2.1719,0.541265880128,1.9692396977151037
"CC(C)[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",0.3553,0.859688944138,4.213292314140132
"CC[NH2+][C@@H](Cc1ccc(F)c(F)c1)c1ccc(F)cc1F
",3.1101,0.806459947042,3.4327217576645257
"CC(=O)c1ccccc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]([C@@H](C)O)C1
",0.8919,0.7168549059360001,4.358882855900629
"C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC[C@@](O)(C(F)(F)F)C1
",2.6011,0.502998980981,3.363021127832628
"COc1ccc(NC(=O)COc2ccc(Cl)c3cccnc23)cc1
",3.9143,0.73783937807,1.8049712655284795
"C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1)c1ccccc1
",4.1946,0.579354998679,3.072825977579176
"Cc1ccc(NC(=O)N[C@@H](C)CCCO)c(C)c1
",2.5859400000000003,0.749980761422,2.3256462834104887
"CC1CC[NH+]([C@@H](CNC(=O)Nc2ccc3c(c2)C(=O)NC3=O)C(C)C)CC1
",1.0311,0.589209305568,3.97281980198815
"O=C(CNC(=O)c1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])cc1
",2.7817,0.442145912385,2.0848775663867367
"Cc1cc(Cl)ccc1OCC(=O)Oc1nn(C)c(=O)c(Cl)c1Cl
",3.03332,0.757528512383,2.5815973412120456
"COCCCn1cc(C(=O)N2CCN(C(C)=O)CC2)c2nn(-c3ccccc3)c(=O)c-2c1
",1.4796,0.5505596090429999,2.49265168322434
"C[C@@H](NC(=O)N(Cc1ccco1)C1CC[NH+](C)CC1)[C@@H]1CCCO1
",1.0358,0.856143652835,4.318992668384467
"Cc1ccc(CC(=O)NCCc2c[nH]c3ccccc23)cc1
",3.37772,0.729356267767,1.7642079725713735
"CN(CC1CC[NH+](Cc2ccccc2)CC1)C(=O)[C@@H]1CC12CCC2
",2.1301,0.883632650452,4.476350651514355
"Cc1ccc([C@@H](C)Nc2cc(Br)ccc2[N+](=O)[O-])cc1F
",4.97792,0.596956741305,2.5457102541045646
"O=C(Nc1ccc(COc2ccccc2)cc1)[C@H]1CCCc2[nH]ncc21
",4.0473,0.70503093558,2.7065089839594436
"O=C([O-])/C=C/c1coc2cc(I)ccc2c1=O
",1.1607,0.614880547601,3.1385467782399017
"CC(C)[C@H](Sc1ccccc1F)C(=O)N1CCN(c2cccc[nH+]2)CC1
",3.1053,0.745411323917,3.717798672649131
"CCCCCC(C)(C)CNc1ncnc2[nH]cnc12
",3.3713,0.7354744095029999,2.792354071729646
"CSc1ccccc1C(=O)NCc1ccc(-c2csc(C)n2)cc1
",4.77042,0.641543547158,1.9889264494749703
"O=C(OCC1CCN(CC(F)(F)F)CC1)[C@H]1COc2ccccc2C1
",3.0552,0.7677278044920001,2.889425813054832
"COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)CC2)cc1
",3.1168,0.638123041662,2.231249380282213
"CNc1cc[nH+]c(NCc2ccc3[nH]c(-c4ccc(F)cc4)c(C)c3c2)n1
",4.14532,0.4804684756530001,3.226959097932696
"C[C@@]1([C@@H](Br)c2ccc3c(c2)CC(=O)N3)CCCO1
",3.1863,0.8396618733319999,3.8443950818480985
"Cc1ccc(O)c(CN2CCN(C(=O)Cc3ccccc3C)CC2)c1
",2.89594,0.924528042096,1.9514185167833595
"Cc1cn2c(CN3CCN(C(=O)[C@@H]4C[C@@H]4C)CC3)c(C)nc2s1
",2.31284,0.8672694658679999,3.3291256929702904
"CN1C(C(=O)N2CCCCC2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
",1.291,0.783784591736,2.767940923975095
"CCC[C@@H](CC(=O)OC)NC(=O)CC
",1.2444,0.6655732320009999,2.596595714823556
"CCc1nn(C)cc1CNC(=O)N(C)Cc1cccc2ccccc12
",3.4773,0.7584038343289999,2.3464843889393734
"C[C@H](Cc1nc2ccccc2n1C)C(=O)OC(C)(C)C
",3.0936,0.7977765751870001,2.655103481695413
"C=CCN(CC=C)C(=O)CNc1cccc(C)c1C
",2.91594,0.75611759242,2.3588663991458194
"Cc1noc(-c2ccnc(NCc3cccc(OCC(F)F)n3)c2)n1
",3.09102,0.693945609735,2.726070466945872
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C[NH+](C)C2CCC2)cc1
",0.7212,0.771052269958,3.5322656826016847
"Cc1csc(C[C@H](O)Cc2nccs2)n1
",2.05412,0.893461250632,3.189315259490717
"Cc1ccc(CC(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1
",3.19682,0.8869490770799999,2.360396354831998
"Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)cc2)cc1
",4.43156,0.548370280068,2.667595232942789
"CCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21
",3.0912,0.511065781737,3.2870391130942314
"CN(C)C(=O)CCNC(=O)NC1CCC(C)(C)CC1
",1.7327,0.822514256614,2.3371113869634317
"CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H]2CC=CCC2)cc1
",2.056,0.589525271819,2.6046627255499963
"O=C(Cc1ccc(F)c(F)c1)N1CCCC[C@@H]1CCO
",2.2708,0.922467768762,2.5194867234536535
"O=C(CCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
",2.6321,0.544360472493,2.9905481090515953
"OCCCC12CC3CC(CC(C3)C1)C2
",2.9753,0.724825044374,3.6697940250917287
"O=C1OCCCN1Cc1nc(-c2cccc(C[NH+]3CCCCC3)c2)no1
",1.6477,0.888231066493,3.534568150802322
"C[C@@H]1CCC[C@H](N(C)C(=O)CCCn2ccnn2)C1
",2.0954,0.821363081004,3.3049706808286654
"C[C@H](CC(=O)N[C@H]1c2ccccc2C[C@@H]1O)c1cccc(F)c1
",3.0938,0.899747145969,3.0842072165876986
"C[NH2+]Cc1cncc(N(C)Cc2cnn(C)c2)n1
",-0.4603,0.806317336014,3.579404566263408
"C/C=C/C=C/C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1
",2.8428,0.632057257565,3.23022171874968
"C[C@@H](NC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1)c1ccncc1
",2.6188,0.919071960768,2.9960809626988496
"Cc1ccc(Cl)c2sc(N3CC[NH+](CCNC(=O)c4ccc(N(C)C)cc4)CC3)nc12
",2.45902,0.595158582725,3.3548007315744264
"CCN[C@@]1(C#N)CCC[C@@H](Sc2ccncc2)C1
",2.98818,0.89575728346,3.7484513644794952
"Cc1ccc(-c2noc(CN3CCN(C(=O)N[C@@H]4C[C@H]4C)CC3)n2)cc1
",2.28062,0.912426322488,2.9147732641898454
"CC(C)[C@@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)c1cccc(C(F)(F)F)c1
",4.4465,0.741742852809,2.7606227014332667
"CCOc1cc(/C=C2\S/C(=N\C3CCCC3)NC2=O)ccc1OC
",3.5964,0.807069430964,2.798557218705737
"CCn1nc(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2c1=O
",2.4061,0.679742217244,2.0191411376519515
"Cc1ccc(N2C(=O)N=C([O-])/C(=C/c3ccc(Cl)cc3Cl)C2=O)cc1C
",3.91924,0.708003685636,2.839205870828774
"[O-]c1cc(C[C@H]2C[NH2+]CCO2)nc2nc(-c3ccccc3Cl)nn12
",0.023,0.7428176706399999,4.318555874909377
"C[NH+](CCCNC(=O)OC(C)(C)C)C1CCSCC1
",1.3115,0.758557955215,4.1582342629645845
"Cc1ccc(O[C@@H](C)c2nc3cc(Cl)ccc3[nH]2)cc1
",4.66472,0.726239125972,2.4527816193472347
"COc1ccc(C)cc1NC(=O)COC(=O)c1cc(Cl)ccc1N
",3.03472,0.6327529685600001,1.8548677690249848
"COCCN(CC(=O)N(C)C)C(=O)c1cc(Br)ccc1Cl
",2.2793,0.765527417573,2.146181807245357
"CC[C@@H](NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1)c1cccc(Cl)c1
",3.5559,0.8629210484540001,2.7726911658636246
"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1CCc2cc(Cl)ccc21
",5.51322,0.607603160783,2.8217059558343034
"CC(C)n1c[nH+]cc1CN(C)[C@H]1CCC[C@@H]1C[NH3+]
",0.7255,0.8390012324510001,5.17356547098837
"CO[C@H](C)C(=O)[n+]1ccc(C)cc1NC1CCCCC1
",2.70222,0.856594496802,3.4070202399371703
"CCCCNC(=O)NCc1ccc(OC)nc1
",1.6895,0.745925100365,1.9018300433790165
"COc1ccc(Br)c(C(=O)NCc2cccnc2OCC(F)(F)F)c1
",3.7238,0.7537352404109999,2.2409234769793187
"CC(C)C(=O)N[C@@H]1[C@H](c2nc3ccccc3[nH]2)[C@@H](C)[C@@H](C)N1Cc1ccc(F)cc1
",4.4243,0.6286271583199999,3.834827005774876
"CC(=O)Nc1ccnn1C1CCN(Cc2cnc(-c3ccccc3)s2)CC1
",3.8021,0.7078835125830001,2.441555952100924
"COc1ccccc1CNC(=O)c1ccc(C)c(-n2c(C)nc3cccnc32)c1
",3.97594,0.5437919998349999,2.1598777111412435
"O=C(c1ccco1)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1
",0.9472,0.690444324615,2.430320466945874
"O=C(c1nc2ccccc2s1)N(CCc1cccs1)Cc1cccnc1
",4.6379,0.468578555135,2.3617197991539705
"COC(=O)C[C@@H](C)C[C@H]([NH3+])c1cc(C)c(F)cc1F
",2.14552,0.837890227608,3.7627983731363575
"CNC(=O)NCC(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1
",1.443,0.775248644656,2.8097945885055484
"Cc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
",2.8790400000000003,0.6982035526549999,2.3311829327782614
"Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCCCCC1
",2.38272,0.932380502304,1.878306219901665
"CCC[C@@H](C)C(=O)NC[C@@H](CC)c1ccccc1
",3.7326,0.7588223644550001,2.686840547911446
"Cc1nc(-c2ccc(NC(=O)[C@H](C)c3cccs3)cc2)cs1
",4.9222199999999985,0.706586868618,2.6040110434907326
"CCc1noc([C@@H](C)[S@@](=O)Cc2nc(-c3ccsc3)oc2C)n1
",3.66682,0.655663759516,3.92432754578094
"CC(C)[NH+]1CCCN(C(=O)N[C@H]2CCN(CC(F)(F)F)C2)CC1
",0.3316,0.79705396403,4.297399971816443
"COc1ccc(CN(Cc2cccnc2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC
",5.6399,0.498509195459,2.079112041787964
"COC(=O)[C@@]1(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)CCOC1
",1.5876,0.855039773671,3.0220354224206893
"N#Cc1c(Cl)nsc1NCc1ccc2c(c1)OCO2
",3.00898,0.932052587598,2.6362962162517896
"Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1cccc(OC(C)C)c1)CC(=O)N2
",3.10832,0.534746721582,3.5755461555359047
"COC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2c[nH]c3ccccc23)C1=O
",4.4605,0.371572610282,2.4747625446626635
"CC[C@H](C)n1ncc(C(=O)Nc2ccc(F)cc2F)c1C1CC1
",4.262,0.858397638528,2.8251219647723134
"CCCN(CCC)c1ccc([C@@H](C)[NH2+]C)cc1F
",2.7063,0.7881513589200001,3.6031489521703013
"C[C@@H]1CCC[NH+](Cc2csc(NC(=O)c3cccc(C(F)(F)F)c3)n2)C1
",3.229,0.837036941812,4.005685684091308
"COC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)cc1
",1.9621,0.7902397007459999,2.6622670718175314
"C[C@H](Cn1cccn1)NC/C(Cl)=C/Cl
",2.1802,0.8483355866399999,3.5713801063156385
"Cc1ccc(C)c(CSc2nc(Cc3nc(-c4ncccn4)no3)cs2)c1
",4.48304,0.425968536417,2.64225332308437
"Cc1cc(C)n2ncc(C(=O)NNC(=O)Cc3ccccc3)c2n1
",1.34984,0.720007923437,2.1445040709583445
"C[C@H]1C[C@@H](C)CN(C(=O)NCCC[NH+]2CCCCC2)C1
",1.1328,0.7549567056800001,4.39655332216927
"c1ccc(Cc2noc(-c3ccccc3)n2)cc1
",3.3274,0.68716100295,1.6601461952226853
"CN(C)C(=O)c1ccc(C(=O)N2CCc3cc(F)ccc3C2)cc1
",2.7260000000000004,0.847112174604,1.944988257491742
"CN(CC(F)(F)F)[C@@H]1CC[C@@](C#N)(NC2CC2)C1
",2.04738,0.8453690352399998,3.969147740219139
"[NH3+]C1(CC(=O)N[C@@H]2CCCC[C@H]2C(=O)[O-])CCC1
",-1.034,0.70507034602,4.3072109466555615
"Cc1c([C@H](C)[NH2+][C@@H](CCO)C2CC2)nnn1-c1cccc(Cl)c1
",2.01452,0.817094096074,4.082209346816443
"CC(C)C[NH+]1CC[C@H](CNC(=O)c2ccnc(OC(C)(C)C)c2)C1
",1.5495,0.8375148275990001,4.318534960874587
"O=C(CN1CCc2cc(F)ccc2C1)NCc1cccnc1
",1.8952,0.943374311573,2.0155005206482954
"COC(=O)CN(Cc1cn(C)nc1-c1cccnc1)C1CCOCC1
",1.6361,0.7484734646250001,2.613970466945874
"O=C([O-])c1cc(C(=O)[O-])cc(N2CCCCCC2)c1
",-0.206,0.776476820563,2.9457946619570268
"O=C([C@H]1CC=CCC1)N1CCO[C@@H]2CCCC[C@@H]21
",2.5127,0.667368170354,3.491328969862561
"CCn1ccnc(Sc2nnc(-c3cccc4ccccc34)o2)c1=O
",3.6176,0.545267416092,2.451408875797295
"COc1ccc(-c2nnc([S-])n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1
",3.5442400000000003,0.36760474464,2.8140317426519026
"CCOCCNC(=O)C(=O)c1c(C)nn(C)c1C
",0.37234,0.461472716699,2.3256086952226815
"CCCOc1ccc(C[NH+]2CCC[C@](C)(CO)C2)cc1OC
",1.6613,0.811678630236,4.145639635433833
"O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1C[C@H](O)c1cccc(F)c1
",3.845,0.547106079894,2.6473718385944314
"CCOc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C
",4.50766,0.670429509722,1.943790941595108
"O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc(-n2cnnn2)c1
",1.4192,0.610805969262,2.7617553227573275
"C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc2ccccc2o1
",2.8282,0.477350205003,2.4473240144183532
"O=C(CCCCc1nc2ccccc2s1)NCc1ccccc1
",4.3255,0.630101200967,1.8212945241050544
"COc1ccc(Cc2nnc(SCC(C)=O)nc2[O-])cc1
",1.2257,0.75030434018,2.7547773883591566
"COc1cc(CCNC(=O)c2oc3ccccc3c2C[NH+](C)C)ccc1C
",2.36682,0.674614027927,2.855268674388629
"C[C@H]1CN(CCC(=O)N2CCOCC2)CCO1
",-0.044,0.716661989559,2.6089702807033994
"O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1c1ccc(CO)cc1
",1.8805,0.669955795928,4.043445363740036
"CCOC(=O)c1[nH]ncc1C[NH+]1CCC2(CC1)[C@@H]([O-])C[C@H]2OCC
",-0.7108,0.6988693616380001,5.466226616738412
"Cc1ccc(CNC(=O)CCn2ncc3cc(C)ccc32)cc1
",3.35964,0.770611619541,1.9561125002465616
"Cc1cccc2c1N(C(=O)[C@H]1CC(=O)N(C(C)C)C1)CCC2
",2.53112,0.840512897693,2.859722014486948
"O=C(N[C@@H]1CCSc2ccccc21)C1CCC(n2cccc2)CC1
",4.5727,0.8485668504970001,2.9869172400231374
"NC(=O)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1
",2.891,0.789170839446,2.2049855022975624
"C[C@H]1CC(C(=O)NNc2ccc(F)c(F)c2F)C[C@@H](C)O1
",2.7506,0.663027551957,3.532712920165624
"Cc1nc(CN[C@@H]2CCC[C@H]2[C@@H]2CCCC[NH2+]2)cs1
",1.82572,0.889305146118,4.508761129319279
"O=C(Nc1ccccc1O)c1cc(-c2ccncc2)nc2ccccc12
",4.2547,0.5240735701739999,1.9283811088968597
"CCc1c(C)nn([C@H]2CCCC(C)(C)[C@@H]2[NH2+]C)c1C
",2.37534,0.8940099641629999,4.2460095948558125
"COC(=O)C1=CN(C2CC2)c2cc(N3CCC([NH+]4CCCCC4)CC3)c(F)cc2S1(=O)=O
",1.6338,0.6893012152150001,4.114310973165169
"CCN(CC)C(=O)[C@@H](C)N1CCN(S(N)(=O)=O)CC1
",-0.9356,0.743490867763,2.7920621682900304
"CCCCOc1ccc(C(=O)NC[C@@]2(O)CCSC2)cc1
",2.4633,0.759286057369,2.8285220759669123
"c1ccc(N2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1
",2.9267,0.7348903302230001,2.082709672639385
"Cc1nnc2n1CCC[C@H]2NC(=O)c1cccc(F)c1Cl
",2.64392,0.92432364873,2.9542011893958566
"C#Cc1cccc(NC(=S)NNC(=O)CCc2cc(Cl)cs2)c1
",3.3332,0.434774895316,2.6630242700152547
"CCn1nc(C)c(NC(=O)N[C@](C)(COC)c2ccccc2)c1C
",3.2031400000000003,0.841620656382,2.9565638469373496
"COC(=O)CCC[NH+]1CCN(Cc2coc3ccccc23)CC1
",1.0865,0.821082298145,3.441615088702881
"COC(=O)C(C)(C)Cn1ccnc1C[NH3+]
",-0.1758,0.7266751417049999,3.4822481188039163
"C[C@@H](CC(=O)Nc1ccc(F)cc1)[NH2+]C[C@]1(O)CCOC1
",0.2576,0.721706208153,3.866070963994466
"COc1ccc2[nH]c(CN3CC[NH+](Cc4ccsc4)[C@@H](CCO)C3)c(C)c2c1
",2.19812,0.5716211097739999,4.311900222137751
"CC[NH2+][C@H]1[C@H](Oc2ccccc2CC)CCC1(C)C
",2.7683,0.8623548978810001,3.9980403470115387
"N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CCOc2c(Cl)cccc2Cl)CC1
",2.89698,0.637735774172,3.6757978885541935
"Cc1ccccc1C[C@@H](C)[NH2+]C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1
",0.8402200000000001,0.746456121409,5.0602269056949565
"N#Cc1ccc(C(F)(F)F)nc1OC1CCC([NH3+])CC1
",1.90398,0.907532773447,3.369725585601228
"N#Cc1ccc(NC(=O)NCc2cncnc2N)cc1
",1.2521799999999998,0.7832193110719999,2.203441301464313
"C=CCN1C(=O)c2ccccc2N[C@H]1c1cnc(-c2cccnc2)s1
",3.9576,0.700395177568,3.2124236432393096
"Cc1c(C(=O)Nc2cccc3cccnc23)oc2c1/C(=N/NC(N)=S)CCC2
",3.26212,0.458223416967,2.696256006201123
"CC(C)n1ncc2cc(/C=C/C(=O)Nc3cc(F)cc(F)c3)c(=O)[nH]c21
",3.2356,0.6918015756829999,2.841567951002123
"COC(=O)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
",3.849,0.658837589447,2.34527755346744
"CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O
",3.4913,0.5502679291170001,2.948926605919993
"Cn1ncc(C(=O)[O-])c1C(=O)N1CCN(S(C)(=O)=O)CC1
",-2.499,0.6432273405969999,2.7958161479046972
"COc1cccc(N2CCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)c1
",2.1031,0.677293375236,2.506801035786925
"O=C(O[C@H]1CCC[C@H](C(F)(F)F)C1)c1occc1Br
",4.32,0.721129409804,3.539317722248783
"C[NH2+]C1CCC(N(C)S(=O)(=O)N2CCCC[C@@H]2C)CC1
",0.5418,0.840231494104,3.923651034142964
"CC(C)(C)c1ncc(NC(=O)c2c[nH]c3cccc(F)c23)cn1
",3.6468,0.738569850517,2.4673397729738333
"Cc1c(N)cccc1Oc1ccc2ccccc2n1
",3.91772,0.677793027207,1.9814033491189225
"CC[NH+](CCO)CCn1c(=O)oc2cccnc21
",-1.1134,0.71943589123,4.271066913200866
"Cc1noc(COCC(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)n1
",1.34552,0.8420797015989999,2.9011375499880088
"Cc1ccc(N)cc1O[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",2.31182,0.8655561358280001,3.2193970121896127
"CCO[C@@H](C)c1nc(C)c(C(=O)Nc2cc(C(C)(C)C)n[nH]2)s1
",3.82192,0.842687777632,3.4610148041909583
"COC[C@H]1CN(C(=O)NC[C@H]2CC[NH+](C3CC3)C2)CCO1
",-0.8896,0.72569492265,4.6949143776555005
"S=C(NCc1ccco1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
",3.888,0.787691346085,3.930312406421524
"CCOC(=O)N1CCN(CC2=N[C@H]3C(=N2)C([O-])=NC(=O)N3C)CC1
",-1.2361,0.6754948453049999,4.032740467331879
"O=C(NCCCOC[C@@H]1CCCO1)c1cc(=O)c2ccccc2o1
",2.1085,0.7894612532340001,2.6783464243599258
"Cc1cc2ncc([C@H](C)[NH2+][C@@H](C)c3cc4cc(Cl)ccc4o3)c(C)n2n1
",4.13134,0.5655151732429999,4.056924040255692
"C[C@H]1CCCCN1C(=O)c1cnn2c(-c3ccccc3)ccnc12
",3.4109,0.712195127375,2.637976973810476
"CC(=O)N1CCC(CCC(=O)N[C@@H]2CCC[C@@H](C)C2)CC1
",2.72,0.862274224189,2.8716847840726936
"N#Cc1ccc([C@@H]2SCC(=O)N2CCN2CCOCC2)cc1
",1.46448,0.84982898389,2.8296245050291926
"CCOc1ccc(CN2C[C@H](C)OC[C@@H]2c2ccccc2)nc1
",3.4423,0.829086731206,3.0270245412768326
"N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(Cl)cc1
",5.2222800000000005,0.59955435859,2.3790832129559885
"CC(=O)Oc1ccccc1NC(=O)c1cccc2c(Br)cccc12
",4.7799,0.499418073275,1.902253392225312
"CC(C)NC(=O)N1CCCN(S(=O)(=O)C(C)C)CC1
",0.8503,0.8510130918819999,2.2502095589091344
"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N(Cc2cccs2)C2CC2)C1
",3.5019,0.830679225265,3.76994118108474
"O=c1cc(CNC2(c3nccs3)CCCC2)occ1[O-]
",1.729,0.934941955533,3.5462651322614644
"CCOC(=O)c1sc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)nc1[O-]
",2.7918,0.520734150664,3.542008222485556
"COc1ccc(-c2cc(N)cc[nH+]2)cc1
",1.7585,0.810385941207,3.1933921527931814
"O=C(CC(c1ccccc1)c1ccccc1)Nc1ccnn1C1CCCC1
",5.1589,0.635252563287,2.151436154145715
"COc1ccc2c(c1)CCC[C@H]2CC(=O)Nc1cccnc1C
",3.84732,0.903530275833,2.624438648088997
"CC[C@@](C)(NCc1ncc(-c2ccccc2)o1)c1nccs1
",4.2131,0.7108458395399999,3.1278079184907304
"N#Cc1ccc(N[C@H]2CCOc3ccccc32)cc1N
",3.07618,0.8086464619949999,2.776281465780293
"CC(C)Nc1cccc(C(=O)NC[C@@H](O)c2cccc(F)c2)c1
",3.1094,0.757392796631,2.4015601515855
"C/C=C/C(=N\NC(N)=O)[C@H]1C(C)=CCCC1(C)C
",2.9693,0.446100807804,4.034597343065119
"C[C@H](NC(=O)c1ccc(-c2cncnc2)nc1)c1ccccc1
",3.0296,0.7953504310539999,2.449587964444284
"C[C@@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C(C)(C)CO1
",2.6509,0.852270419933,3.1614262573547314
"CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]21
",3.56124,0.573290874986,4.320630966831152
"C[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC(=O)N2
",4.1074,0.755002056163,2.4851508070360726
"COCCN1CCN(C(=O)N[C@H](C)c2ccccc2Cl)CC1=O
",1.9012,0.896344928634,2.645349815047039
"O=C(CNC(=O)c1ccc2c(n1)NC(=O)CS2)Nc1ccc2c(c1)OCCO2
",1.2655,0.715291453451,2.5613340403891574
"CCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OC
",2.384,0.635417985339,2.6332316373060958
"N#C/C(C(=O)N/N=C/c1cccc(O)c1)=C1\CCc2ccccc21
",2.76588,0.392675508128,2.66597126552848
"CCONC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
",3.4397,0.667744261189,2.4403493960132057
"O=c1[nH]/c(=C(/Br)c2ccccc2)c(=O)[nH]/c1=C(\Br)c1ccccc1
",2.166,0.633855310001,2.9412743378991766
"COc1cccc([C@H](O)CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1
",2.7366,0.654773944894,3.314982287195249
"COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2cc(C)ccc2C)o1
",4.73254,0.497061762444,2.094126577222637
"CSc1ccc(CNC(=O)c2cnc3sc4c(n3c2=O)CCC4)cc1
",2.8966,0.710638085081,2.5431550823304896
"COc1ccc(C2(CNS(=O)(=O)/C=C/c3ccccc3)CCCC2)cc1
",4.0973,0.767355583294,2.382545181771354
"Cc1nccn1-c1cccc([C@@H]2CCCN2Cc2ccccn2)n1
",3.3078199999999995,0.727035442595,2.9627118229050424
"CC[NH+](CC)[C@@H](C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1
",0.9409,0.704826448839,4.564686965609722
"C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1
",1.4245,0.8642281475579999,3.8878996675162494
"CC[NH2+][C@@H]1[C@H](N2CC[NH+]([C@@H](C)CC)CC2)CCCC1(C)C
",0.516,0.7745892240800001,5.653185040785476
"CCC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
",3.7019,0.821830058665,1.7477513127398634
"O=C(NC[C@@](O)(c1ccccc1)C1CC1)c1cccnc1
",2.1092,0.88609012591,2.656481306736145
"Cc1noc([C@H]2CN(C(=O)c3ccncc3)CCO2)n1
",0.98672,0.8234057081649999,2.9082878318280367
"CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1nc(-c2cccs2)no1
",3.1377,0.755291898898,3.7121455303051563
"Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)cc1
",4.15612,0.5745744213480001,2.6295848626430747
"COc1ccc2cc([C@H](C)OC(=O)CCc3cnn(C)c3)ccc2c1
",3.8189,0.621496807244,2.6850487816355457
"CCOC(=O)N1CCN(C(=O)COc2ccc(CC)cc2)CC1
",1.9285,0.836483009307,1.8214742108436572
"Cc1ccc(C(=O)N(Cc2ccccc2)CC(F)F)c(C)n1
",3.60594,0.823883287297,2.1751425249042846
"CCOc1ncnc(N2CCCC[C@@H]2CC)c1N
",2.2264,0.889643769407,2.907212614558333
"CCOc1cc(-c2nc(-c3ccccc3O)n[nH]2)ccc1OC
",3.2516,0.7435388775120001,2.172972640106701
"COC(=O)[C@@H](C)SCC(=O)N(C)[C@@H](C)c1cccs1
",2.5622,0.756072498958,3.159846698928213
"CC(C)(C)NC(=O)CC1(C(=O)NCc2ccc(Cl)cc2)CCCC1
",3.8214,0.821420237133,2.289636999794213
"O=C([O-])CN1C(=O)/C(=C\c2c(F)cccc2Cl)Oc2ccccc21
",1.9955,0.8011197712520001,2.7512539291335307
"CC1=C(C)C[C@@H](C(=O)NCc2cccnc2)[C@H](C(=O)[O-])C1
",0.8103,0.844230460783,3.4716316707336645
"CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccn2)C(C)C)cc1
",2.5069,0.792022462921,2.585682066293326
"CCc1ccc(C(C)(C)CNC(=O)c2cn(CC(N)=O)nn2)cc1
",1.0334,0.802588606812,2.389576859934074
"CC(C)(C)OC(=O)CSC#N
",1.54238,0.473593978516,2.8083723143192074
"Cn1c(CCNC(=O)Cc2cccc(O)c2)nc2cc(F)ccc21
",2.3194,0.756687566671,2.131454070958343
"C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cn1
",2.4877,0.5345057222540001,2.9492515586184886
"CC(C)C[C@H]([NH3+])[C@@H]1CCOC2(CCCC2)C1
",2.3824,0.788365641339,4.622745591264144
"C#CCN1C(=O)N=C(N)[C@@H]1c1ccc2c(c1)OCCCO2
",1.315,0.840548888722,3.4652351528899903
"Cc1ccc(-c2nc(NC(=O)c3nccn4ccnc34)sc2C)cc1
",3.72194,0.59437517967,2.4581166207920284
"C=C(Br)CN1CCN([C@H](C)C(=O)N2CCCCC2)CC1
",1.9136,0.7843000913789999,2.754065294882226
"CCCS(=O)(=O)[C@@H](C)C(=O)N(C)[C@H](C)Cc1cccs1
",2.3508,0.776259761545,3.4240537881382562
"COc1ccc([C@H](C(=O)[O-])N2CCOCC2)c(OC)n1
",-0.778,0.7318208388249999,3.3263391959811264
"COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2ccccc2)c1
",4.0429,0.516546854406,2.8817906783181826
"CC(=O)Nc1cc(C(=O)N2CCSC(C)(C)C2)ccc1C
",2.92102,0.905792048877,2.403791798569822
"CC[C@@H](CSC)N(C)C(=O)Nc1nnc(/C=C/c2ccco2)s1
",3.9068,0.790876527543,3.5734099444849097
"C#CCNCC(=O)N(C)C[C@@H](O)COC
",-1.3251,0.430293434986,3.281703882030968
"C[C@@H]([NH2+]CCOc1ccc(F)c(F)c1)c1ccc2[nH]c(=O)[nH]c2c1
",1.8378,0.605903621757,3.5823383635971604
"CC(C)c1cccc(N[C@@H]2CC(=O)N(C)C2=O)c1
",1.9792,0.834015007537,2.582119438826501
"Cc1c(Cl)cccc1NC(=O)Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O
",2.91502,0.506089394688,2.4831312898092928
"CCCCCC(=O)Nn1cnc2sc3c(c2c1=O)CCCC3
",2.9872,0.853064718172,2.4760376429010424
"COC(=O)C(=NNc1ccc(-n2nc(C)cc2C)cc1)C(=O)OC
",1.60304,0.390599673163,2.4749509858081997
"CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1
",-0.3223,0.7667805981720001,2.9980758937108885
"CC(C)(C)OC(=O)Nc1ccc([C@H]2CCCC[NH2+]2)cc1
",2.822,0.86721447979,3.5289578772998063
"CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nc2ccc(F)cc2[nH]1
",2.7177,0.874640743767,2.7406094834599437
"C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)[O-]
",0.5155,0.827689089031,3.322907638698802
"COC(=O)NCCOC(=O)/C=C/c1ccc2ccccc2n1
",2.1472,0.521698442016,2.227725554988954
"CC[NH2+][C@@]1(C(N)=O)CCC[C@@H]1CCN1CCO[C@H](C)C1
",-0.2953,0.728136110311,4.591968640526856
"CC(C)C[C@H](C)N[C@@H](c1ccccc1)c1ccccn1
",4.1952,0.8157047807819999,2.793180852533641
"C=C(C)[C@@H]([NH2+]C)C1CCC(CC)CC1
",2.3407,0.66545924365,4.0863731302957085
"CNS(=O)(=O)c1cc(C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)c(C)o1
",-1.30768,0.582778430204,4.144499329720436
"Cc1cc(NC(=O)NCCCC(=O)N2Cc3ccccc3C2)c2ncccc2c1
",3.98732,0.626549123952,2.2979341522904555
"CC(C)(C)c1ccc(C[n+]2c(N)n(CCOc3ccccc3)c3ccccc32)cc1
",4.9358,0.446331688098,2.3703434423982976
"Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1
",2.82284,0.8449773309199999,3.115035801988149
"COc1ccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3ccc(F)cc3s2)cc1
",2.0059,0.6714147514450001,3.2422682182245217
"CC[C@H](C#N)Oc1cccc(CNC(=O)Nc2ccc(C#N)cc2)c1
",3.56096,0.823239217503,2.6897116202054274
"O=C(N1CCN(C2CC2)C[C@@H]1c1ccccc1)C1(c2cccs2)CCCC1
",4.6078,0.739178187496,3.046190668589902
"Cc1cnc(CN2CCO[C@H](CN(C)c3cccn[nH+]3)C2)o1
",0.52932,0.81828542709,4.141147341567654
"Cc1ccc2[nH]c(=O)c(CNc3ccc(N4CCC(C)CC4)cc3)cc2c1
",4.68492,0.6775171847600001,2.163785725151632
"CCN(CC)S(=O)(=O)c1ccc2nc(CSc3ccccn3)[nH]c2c1
",3.2807,0.6294907624480001,2.407735093164725
"C[C@H]1CCN(C(=O)c2ccc[nH]c2=O)C[C@@H]1O
",0.2178,0.750210307879,3.0999307086700734
"CC(=O)N(C)c1ccc(NC(=O)[C@@H](C)[C@H]2Sc3ccccc3NC2=O)cc1
",3.3569,0.8326664306229999,3.2055849299113994
"Fc1cccc(-c2nc(CN3CCO[C@@H](Cn4cncn4)C3)co2)c1
",1.9732,0.709280913846,3.050942040983736
"O=C(CC[NH2+]CC(=O)N1CCc2sccc2C1)NC1CC1
",-0.1351,0.741464013354,3.3305905435090937
"O=C(COc1cccc(Br)c1)Nc1ccsc1C(=O)[O-]
",1.8916,0.894105210045,2.4559309052815483
"C[C@@]1(O)CC(=O)C=C(c2ccc(Cl)c(Cl)c2)C1
",3.4907,0.829562339058,3.0521084487465373
"O=C(Nc1ccccc1)c1cccc2c1N[C@@H](c1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CC=C[C@H]21
",6.327000000000001,0.279501314551,3.3907443056393367
"CN(C(=O)CSCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1
",4.4253,0.595214252088,2.2414708616050323
"CCn1cc(C[NH2+][C@H]2CCOC2)cn1
",-0.2447,0.7461573874899999,4.369411799200615
"CCc1noc(-c2ccc(C)c(NC(=O)[C@@]3(C)CC3(Cl)Cl)c2)n1
",4.12982,0.8066245834810001,2.99147386126292
"Cc1noc(C)c1C[C@@H](C)C(=O)NCc1c(F)cccc1OC(F)F
",3.52694,0.80521459808,3.028470822933105
"CC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCO[C@@H]2C)c1
",2.9061,0.859632633044,2.982286953018013
"Cc1cc([C@H](C)[NH2+]Cc2ccc(Br)s2)c(C)s1
",4.01354,0.8405799293359999,4.056217115935039
"COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccco1
",3.2495,0.436728778931,2.0761828702391742
"C[C@@H](O)CNc1cc(=O)oc2ccccc12
",1.5857,0.776186455424,2.568811546267691
"Cc1ccc2c(c1)/C(=N/NC(=O)c1ccccc1)C(=O)N2C
",2.1055200000000003,0.8654176205069999,2.0251521413058637
"Cc1ccc([N-]S(=O)(=O)c2c(C)nn(C(C)(C)C)c2C)c(C[NH+](C)C)c1
",2.60196,0.8668968615970001,4.195933788106194
"CCS[C@H]1CCCC[NH+](Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)C1
",2.9403,0.625949702601,4.320672973480791
"Cc1ccc2ncc(C[NH+]3CCC[C@H](CN(C)C(=O)OC(C)(C)C)C3)n2c1
",2.30452,0.8961897386409999,4.37226369914217
"CN(CCCOc1ccccc1)C(=O)NC1CCC2(CC1)OCCO2
",2.7826,0.7985172687540001,2.8638078371276134
"CNC(=O)c1cc(NC(=O)c2cc3cccc(Cl)c3o2)ccc1F
",3.8372,0.732902678376,2.118120978502072
"CC(C)CC[S@@](=O)[C@@H](C)C(=O)Nc1cc(Cl)ccc1F
",3.6009,0.848559212271,3.1425118432906505
"CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)NCc4ccc(OC)cc4)C3)nn2)CC1
",0.7428,0.67436025006,3.566880694208596
"CCC(=O)N1CC[C@@H](C(=O)NCCc2ccc[nH]2)C1
",0.9319,0.8420884432539999,2.78622380931567
"Cc1nn(C)c(NC(=O)Cc2ccc(NC(=O)C3CC3)cc2)c1C
",2.56664,0.884490555985,2.09642021657743
"CCCN(Cn1nc(Nc2c(C)cc(C)cc2Cl)sc1=S)[C@@H]1CCS(=O)(=O)C1
",4.54453,0.5845079077709999,3.4111170091884158
"CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCCN1CCOCC1
",2.0618,0.683645866633,3.213139022124725
"C[NH+](Cc1csc(Br)c1)Cc1ncn(-c2ccccc2)n1
",2.3062,0.7554205184880001,3.9317308023225244
"Cc1cc(NC(=O)NCc2ccc(Cl)nc2)no1
",2.35312,0.836731058158,2.1741937065349024
"Cc1ccc(NC(=O)c2cnc3snnc3c2)cc1
",2.64702,0.774221111316,2.228788803664377
"NC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCO1
",1.6492,0.896698352563,2.693872307606343
"CCn1cc([C@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C)n1
",3.66942,0.725230099677,3.262565307635767
"CC(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2)CC1
",1.5935,0.78441533428,4.055639193931055
"CCCN(C[C@H]1CCC(C)(C)[C@@H]1[NH3+])CC(F)(F)F
",2.3074,0.8151863944230001,4.219704757404083
"C[C@@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)c1ccc(C#N)cc1
",1.4719799999999998,0.891872950936,3.92077533979232
"CC(C)n1ccnc1SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
",4.628,0.355357990485,2.6280725673036294
"Cn1cc(CC[NH+](C)[C@@H]2CCN(CC(F)(F)F)C2=O)cn1
",-0.3595,0.836617482977,4.543316774740366
"CC[C@H](NC(=O)N1CCN(C(=O)N(C)C)CC1)c1cccs1
",2.208,0.929212368429,2.7653797698463425
"Cc1cccc2c(CCC(=O)N3CCC[C@@H](n4cncn4)C3)c[nH]c12
",2.86412,0.789897447884,2.9962775947672338
"CCOc1ncccc1CNC(=O)Nc1ccc(-n2cnnn2)c(C)c1
",2.08612,0.70553108973,2.3473021048482767
"C[C@H](C(=O)N(Cc1ccc(N(C)C)cc1)CC(F)(F)F)c1ccsc1
",4.5087,0.714376891946,3.000672632887856
"CCCc1ccc([C@H](NC(=O)c2cnn(C)c2C)C(C)C)cc1
",3.80812,0.8543379039390001,2.558572514222861
"Cc1cc(NC(=O)C(=O)N[C@H](c2ncc(C)s2)C2CC2)c2ncccc2c1
",3.5141400000000003,0.663036333993,3.1766867250650734
"Cc1csc(N2CCC[NH+](Cc3nc(C)c(C)o3)CC2)n1
",1.35156,0.93990356672,4.315993614428451
"O=C([O-])CC1CN(C(=O)C[C@H]2CCCCO2)C1
",-0.456,0.6923845316699999,3.304812860615889
"C[C@@]12CCC(=O)N1[C@@H](C(=O)Oc1cccc(Br)c1)CS2
",2.8085,0.600113379,3.3071007195087727
"CC(=O)N(C)C1CC[NH+](CC(=O)N[C@H](C)Cc2c(F)cccc2F)CC1
",0.5376,0.785221799918,4.011238519212922
"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccccn3)CC2)c1C
",3.07488,0.756169806956,2.3138124942766516
"C[C@H]1CN(c2cnc3ccccc3n2)C[C@@H](C)S1
",2.96,0.779627574063,3.1907176366688432
"C[C@@H](C(=O)NCC1CCCCC1)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1
",-0.0077,0.60906742641,3.0942739008516402
"Cc1nn(C)c2sc(C(=O)Nc3ccc(C(=O)NCC(C)C)cc3)cc12
",3.58132,0.7028962545,2.168339104848277
"CCOC(=O)C1=C(N)Oc2nc([O-])[nH]c(=O)c2[C@@H]1c1cccc(Cl)c1Cl
",1.408,0.756933446024,3.5331386275552843
"COc1ccc(CCCNC(=O)Nc2cccc(-c3nc(C)c(C)o3)c2)cc1
",4.7213400000000005,0.556647196052,2.062351390816509
"CC(C)(C)OC(=O)N1CCC[C@H]1/C([O-])=N/S(C)(=O)=O
",0.1043,0.544834268315,3.420844950079669
"Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4c(C)csc4n3)CC2)c(C)c1
",2.49618,0.614928078268,2.5652436342210443
"CCn1ncc(N2C[C@@H](C)O[C@H](C)C2)c(Cl)c1=O
",1.5302,0.826187584809,3.2614618100778534
"CC[S@](=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
",3.6405,0.847801116162,2.8591323641337283
"C[C@H]1C[C@@H](C)CN(C(=O)C2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1
",2.4433,0.777039102508,4.0440389581795015
"C[C@@H](NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)c1ccc2c(c1)OCCO2
",2.3699,0.502590679467,2.8725437924308377
"COc1c(C(=O)N[C@@H](C)c2ccccc2)sc2cccc(F)c12
",4.54,0.729473605555,2.518622725549996
"CCc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C2)cc1
",3.4272,0.8488009120479999,2.2213319226116117
"O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S
",-0.8706,0.508450018882,3.909267966567653
"COC(C)(C)c1noc(-c2cc(C(C)C)no2)n1
",2.7295,0.827156895538,3.0607422705759024
"Cc1ccc(N2CCC(NC(=O)C/C=C/c3ccc(F)cc3)CC2)[nH+]c1
",3.13672,0.884591295231,3.1946017971559684
"O=C(c1cccnc1)N1[C@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2
",2.021,0.679316344877,3.8600749883634538
"CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1
",4.3145,0.497482286825,2.2736342137336667
"C[C@H](NC(=O)Nc1cn[nH]c1)c1ccc(S(=O)(=O)N(C)C)cc1
",1.5427,0.776139969789,2.7155922944426423
"O=C(Nc1ccccc1F)N1CC=C(c2ccccc2)CC1
",4.1469,0.852793757308,1.9476240783406065
"O=C(/C=C/c1cc(Br)ccc1F)c1ccc(F)cc1F
",4.7625,0.555363500228,2.1228139772096193
"CCNC(=O)c1ccc(NC(=O)[C@@H]2SCCc3sccc32)c(C)c1
",3.77532,0.8464540961849999,3.020744472194444
"CCCNC(=O)c1cccc(NC(=O)NCCC(=O)N2CCCC2)c1
",1.9604,0.708678862117,1.8908893726880187
"C[C@H]1Cc2ccccc2[C@@H]1NC(=O)N1CCN(c2ccc(F)cn2)CC1
",2.9858,0.892895970272,3.1209512267678097
"Cc1cc(F)cc(-n2c(C(C)C)nc3cc(N)ccc32)c1
",4.17862,0.688936917526,2.3300584745435757
"Cc1cccc(C(C)C)c1NC(=O)CNC(=O)C(C)(C)C
",3.21922,0.88044285252,2.0497812428097912
"CC(C)(C)[C@H](O)CNC(=O)NC[C@@H]1C[C@@]12CCc1ccccc12
",2.5967,0.797260250747,4.1104771107319085
"Cc1ccc(O)c(C[NH+]2CCC[C@@H]2CO)n1
",-0.36478,0.6793140887770001,4.839442520344788
"CC(C)c1[nH+]ccn1CCC(=O)N[C@@H]1C[C@@H](C)N(c2ccccc2)C1=O
",2.1259,0.865605913265,4.040835947526502
"C[NH+](C)C1(CNC(=O)c2ccc[nH]c2=O)CCCCCC1
",0.3422,0.716645519902,3.4208243244738914
"O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCC2=O)cc1
",3.7147,0.903474170106,1.6998957170297777
"CCn1c([C@H](C)[NH2+][C@@H]2CCCN(S(C)(=O)=O)C2)nc2ccccc21
",1.1046,0.8883834313369999,3.8827373197097814
"C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)Nc1ccc(F)c(Cl)c1
",1.4713,0.907501551631,3.434442660900713
"CO[C@H]1CCC[C@H]1NC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F
",-0.076,0.7824037264370001,4.135608919478677
"COc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1OC
",2.8459,0.920484035372,2.7862255699379084
"CC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc(NC(=O)CCC(=O)[O-])cc2)C1=O
",2.8098,0.789081213644,3.5564153654460315
"Cc1ccc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)nc1
",2.48482,0.58084229944,2.344595466945874
"CC(C)(C)NC(=O)c1ccccc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
",2.4947,0.588777929158,3.07670300497922
"Cc1ccc(C)c(CN2C(=O)N[C@](C)(c3ccccn3)C2=O)c1
",2.66564,0.883289544453,2.7102601515855
"Cc1ccccc1Cn1cc(NC(=O)c2cc3c(=O)c4ccccc4oc3o2)cn1
",4.34472,0.465008702193,2.5007753589981387
"NC(=O)C[NH+]1CC=C(CCNC(=O)Cc2ccc(F)cc2)CC1
",-0.4252,0.619228583914,3.7699230805795834
"c1ccc2sc(C[NH2+]C[C@@H]3CN4CCCC[C@@H]4CO3)cc2c1
",2.218,0.939221896828,4.047178660924471
"CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N(CC)C1CCCC1
",2.2164,0.80374089999,3.2352094783215373
"CC1CC[NH+](CC[C@H]2CCC[C@@]2([NH2+]C2CC2)C(N)=O)CC1
",-0.5587,0.628973873803,5.693575527227843
"CN(C(=O)COc1ccccc1P(=O)([O-])[O-])C1CCCCC1
",0.3955,0.746373843697,2.830753369797097
"Cc1c(C(=O)NC[C@H](C)c2ccccc2)cccc1[N+](=O)[O-]
",3.43672,0.664441711048,2.2928650157479837
"CN(C)c1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1
",3.0574,0.917407115437,2.4500508070360745
"C[C@H](O)[C@H]1CCCN(C(=O)c2ncccc2C(F)(F)F)C1
",2.3334,0.91314014433,3.127034993363848
"COCCN(Cc1ccoc1)C(=O)Cc1cccs1
",2.5588,0.780382733741,2.409758034433608
"Cn1cc(N2CCC[C@H](Nc3ccc4cc([N+](=O)[O-])ccc4n3)C2)cn1
",2.9574,0.568082871913,2.967546098844558
"C[C@H](c1cccc(F)c1)N1CCC(=O)CC1=O
",2.0782,0.739008981571,2.7848455938401098
"Fc1ccc(C[NH2+]C2CCCCC2)cc1
",2.2218,0.786187398907,3.1629145873353863
"COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)ccc1C
",2.86314,0.6979369431810001,2.228884731068792
"C[NH2+]Cc1cnccc1-c1ccc(Cl)cc1
",2.0952,0.868168426957,2.8498973047797715
"CCN1C(=O)C[C@@H]([NH+](C)CC(=O)Nc2c(C)cc(C)cc2C)C1=O
",0.21246,0.776389935111,4.008717041294167
"CCc1ccc(C[C@H]2CCCC[C@H]([NH2+]C)C2)nc1
",2.3286,0.814129976081,3.959639826017957
"CN(C)S(=O)(=O)Nc1ccc(F)c(-n2cccc2)c1
",1.8347,0.936748763239,2.3660424346487794
"O=C(Cc1noc2ccccc12)N[C@@H]1C[C@H]1c1cccc(Cl)c1
",3.696,0.773092356644,2.971497331173504
"CC(C)Cc1ccc([C@@H]2C[NH+]=C(N)N2C(C)C)cc1
",1.0455,0.86113268308,3.630818286633225
"CCCC[C@@H]1CCC[C@@H]1NC(=O)Cc1csc(-c2ccoc2)n1
",4.4207,0.781305832125,3.2931228191183934
"COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
",2.5773200000000003,0.811967828919,2.1283911440242544
"CS(=O)(=O)N1CCN(CCOCC[NH3+])CC1
",-2.1779,0.5788238704990001,2.903467006816862
"COc1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1NC(=O)[C@]1(C)CC1(Cl)Cl
",3.1442,0.571917559171,3.3308189580801706
"Cc1cc(CNC[C@@H](C#N)c2ccccc2)cc(C)c1F
",3.83952,0.8757300996420001,2.7692564697087647
"CCN(CC)C(=O)CSc1nnnn1-c1ccc(OC)cc1
",1.6314,0.7279599840800001,2.0907025135143016
"Cc1ccccc1C[C@@H](CO)c1ccc(Br)cc1
",4.07612,0.868926878896,2.36003161908322
"CNC(=O)Nc1cccc(NC(=O)c2ncccc2OC(C)C)c1
",2.8724,0.7806307781119999,2.090284009500925
"Cn1c(CC(=O)NNC(=O)[C@@H]2CCOc3ccccc32)nc2ccccc21
",1.8295,0.699302687068,2.83626926944377
"Cn1ccnc1[C@@H](NC(=O)Nc1ccccc1F)c1ccccc1F
",3.6094,0.741581797315,2.57014325617509
"CNC(=O)[C@H]1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2
",2.1245,0.8816268930299999,2.6885081532498467
"COc1cc(OC)cc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1
",3.2817,0.757947659166,2.2382929944184013
"Cn1cnc(CNC(=O)c2cc(-c3cccc(Cl)c3)on2)n1
",2.0535,0.799251265016,2.5434508297142298
"CC(C)[C@@H](Sc1ccccc1)C(=O)N1CCC2(CC1)OCCO2
",3.1688,0.781185899712,3.4514983623649997
"CCO[C@@H](C)C(=O)NC1(c2noc(C)n2)CCCCCC1
",2.46872,0.84375693116,3.1489766783137183
"O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1ccccc1F
",3.1227,0.829765139122,2.620248537865232
"C[C@H](Cc1ccsc1)NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
",3.5575,0.6576776972739999,2.973596614788308
"CC[NH2+][C@H](C)CSC[C@@H](O)CO
",-0.9554,0.513660998018,4.906725798711985
"COc1cc(OC)cc(C(=O)N2C[N-]S(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc32)c1
",1.6849,0.735152548504,3.3145862232963736
"CC(C)[NH2+]Cc1ccccc1OC1CCCCC1
",2.8699,0.845112003832,2.922158029542212
"CC[C@@](C)([NH3+])C(=O)N(C)CCOCC1CC1
",0.282,0.652641614855,3.7113295682457133
"CCc1ccc(OCC(=O)N(C(C)C)C2CCOCC2)cc1
",3.0438,0.801465112041,2.1866496599162843
"C=CCC[C@]1(C)CCCCC[NH2+]1
",1.8487,0.623451630775,4.701130152689187
"Cc1n[nH]c(COc2ccccc2C(C)(C)C)c1C(=O)[O-]
",1.95812,0.937194427888,2.7974306649665834
"CC(C)n1nccc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1
",2.5437,0.769768807791,2.8326817132896736
"Cc1cc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCCC2)c2c(C)nn(C)c2n1
",3.1524400000000004,0.80872139808,2.7319955933810114
"CN(C)C(=O)c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1
",3.0593,0.904428784126,1.7356614075892178
"CC[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NC
",-0.6006,0.606170941653,2.7752103471167318
"COc1ccc2nc(NC(=O)CSc3ncnc4ccsc34)sc2c1
",4.0404,0.3957829184260001,2.3817380644168957
"Cc1cccc(-c2cccnc2C(=O)[O-])c1
",1.42052,0.7638635442820001,2.3387700138098713
"CC[NH+]1CCC[C@@H]1C[NH2+]Cc1ccc(F)c(F)c1
",0.0954,0.765368664397,5.23982947098837
"Cc1cc(CSc2nnc(N)n2C(C)C)on1
",2.02992,0.843386339798,2.6636531612186243
"CC[C@H](Oc1ccccc1OC)C(N)=O
",1.3379,0.8042871679770001,2.25058215595217
"Cc1cccc(NC(=O)[C@@H](C)n2cnc3c(sc4ncccc43)c2=O)c1
",3.51432,0.589593136552,2.7990577163081767
"Cc1cc(C)cc(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)c1
",4.37708,0.729883615132,2.4513487803213785
"C[C@H](NC(=O)[C@H](C)Oc1ccccc1C(F)(F)F)C(=O)N(C)C
",2.0656,0.901894482511,2.8679245872010584
"CC(C)c1noc([C@@H](C)SCc2nc(-c3cccs3)no2)n1
",4.2989,0.636405838519,3.2523341204138063
"O=C(CC1(O)CCCCC1)NC1CC[NH+](Cc2ccccn2)CC1
",0.8304,0.7601150531029999,3.620513902891117
"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccccc1C
",2.58902,0.944836590685,2.435075033242306
"Cc1cc([N+](=O)[O-])ccc1O[C@H]1CCC[C@@H]([NH3+])C1
",1.83512,0.661505333373,3.6272463940652937
"COCCN1C[C@@H](C(=O)Nc2ccc(N3CCCC3)c(C)c2)CC1=O
",2.02862,0.8610335988850001,2.5822830178218954
"CN(Cc1cccc(F)c1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
",3.2797,0.599033144532,2.3151881160223113
"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccccc1F
",2.4197,0.946084151589,2.4543467492186366
"CCN(CC)C(=O)Nc1ccc([C@H](C)NC(=O)C2CC=CC2)cc1
",3.7037,0.759957209228,2.6982564260000768
"Cc1ncccc1NC(=O)c1ccccc1F
",2.78142,0.856347122104,1.7091435049174797
"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2cn[nH]c12
",2.5218,0.633145352543,2.6180336477553414
"CCCCC(=O)Nc1nc(-c2cc3cccc(OCC)c3o2)cs1
",5.0837,0.622586964222,2.2552682554950363
"O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc2ccccc2c1
",5.0861,0.559410062994,2.350914249875272
"CC(C)n1c([C@@H]2CCCN(Cc3c[nH]c[nH+]3)C2)nc2ccccc21
",3.139,0.790570886134,3.814860490293992
"O[C@@H](CN1C2=[NH+]CCN2c2ccccc21)c1ccc(Br)cc1
",1.2593,0.8773376955519999,3.6309944569522714
"Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccccn2)c1C
",3.94764,0.441135725376,2.3521711149663065
"CC[C@H](C)c1ccccc1OC[C@H](O)CN1CCOCC1
",2.272,0.8389128008110001,2.7751261269670864
"CC(C)(C)CC(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1
",1.3862,0.828198502205,2.7502185674802586
"CC[C@@H](NC(=O)[C@@H](C)c1cccs1)c1nc(C(F)(F)F)cs1
",4.5944,0.820374697853,3.4788781714139816
"CCOc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)sc2c1
",4.2624,0.54333005062,2.154403564055162
"Cc1ccc(-c2cc(C(=O)NCc3nc(C)c4c(n3)CCCC4)[nH]n2)s1
",3.35384,0.7267246615809999,2.7491839510021223
"CN1C(=O)C[C@@H](NC(=O)CSCC(F)(F)F)[C@@H]1c1ccc(F)cc1
",2.5092,0.8160930670029999,3.4549772631876583
"CC(C)C[NH2+]C[C@H]1CC[C@@H]1C
",1.2519,0.6381447215339999,4.855662073601378
"COCCN1C[C@@H](Cn2ccc3nc(OC)c(C#N)cc3c2=O)CC1=O
",0.77168,0.7709267817319999,3.2422436246612065
"C[C@H](NC(=O)C(=O)Nc1ccc(=O)n(C)c1)c1ccc(F)cc1Cl
",1.9937,0.83417283178,2.7092014370395554
"COc1nc(C)cc(=O)n1Cc1ccccc1Br
",2.37112,0.8747740731620001,2.3271489644534533
"Nc1c(NCc2ccc3c(c2)OCO3)ncnc1N(Cc1ccccc1)c1ccccn1
",4.1329,0.437739516023,2.519578584501198
"C[C@@H]([NH2+][C@@H](CO)c1ccc(Cl)c(F)c1)c1ccc([S@@](C)=O)cc1
",2.5745,0.833507362485,4.26020745327409
"NC(=O)CN1CCC[C@@H]1c1ccnc(-c2ccc(Cl)cc2)n1
",2.4192,0.939946161627,2.7446506039302907
"COc1ccccc1NC(=O)CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
",3.7371,0.8158012452660001,3.5020615771360784
"[NH3+][C@H]1CC[C@H](Nc2ccccc2-n2ccnc2)C1
",1.4472,0.865529798054,3.70870436213496
"Cc1cc(NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)nc(Cl)n1
",4.59932,0.775625641269,5.2592758097538175
"CCOc1cc(CNc2nc[nH+]c3nc(N)ccc23)ccn1
",1.4319,0.7462448742159999,3.4056392225713727
"Cc1cnc(CN2CC3(CCC2=O)CCN(C(=O)[C@@H]([NH3+])CO)CC3)cn1
",-0.8809799999999999,0.7564580300470001,4.179601490101113
"CCc1nc(Cl)c(C)c(NCc2cc(C(=O)OC)c(C)o2)n1
",3.30094,0.6599844989029999,2.579536434109833
"Cc1ccc2c(CC(=O)Nc3ccc(-n4ccnc4)cc3)coc2c1
",4.10812,0.58900503056,2.2022843236371266
"Cc1ccc(C(N)=S)c(N2CC[NH+]3CCC[C@@H]3C2)c1
",0.49652,0.787482843845,4.5691347833927685
"CN(Cc1ccc([S@@](C)=O)cc1)C(=O)Nc1ccc(F)c(F)c1F
",3.5052,0.8333557897849999,2.822920963666773
"CC[C@@H](C)CNC(=O)c1ccc(C[NH3+])o1
",0.7974,0.768185813342,3.3957299983536693
"Cc1ccc2cccc(NC(=O)c3ccccc3SCC(=O)N(C)C)c2n1
",3.97582,0.657759671802,2.1595194841052283
"O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc([N+](=O)[O-])o1
",3.8274,0.40945454393,2.4123109768230364
"CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CSC[C@@H]1C(=O)NCCc1csc(C)n1
",2.1408400000000003,0.646870582436,3.131864777429561
"O=C(NC[C@@H]1COC2(CCCCC2)O1)Nc1ccccc1Cl
",3.5373,0.872756554764,3.1954468067177815
"COc1ccc(N2C(=O)[C@H](CC(C)C)N=C2N2CCN(c3ccccc3)CC2)cc1OC
",3.6433,0.6738498479699999,2.9354566983533346
"CCOc1cccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)c1
",4.2221,0.550437805137,2.1278505033264263
"CCCOc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1
",0.0894,0.798918211501,3.476528937520799
"O=C(c1ccncc1Cl)N1CCC(CO)CC1
",1.5795,0.8797460160189999,2.092638697225171
"CC(C)(O)CCSc1ccc(N)cc1F
",2.661,0.6137518774790001,2.485768118803916
"C1COC2(O1)C1CC3CC(C1)CC2C3
",2.1856,0.590016359054,4.562749816461368
"CC[NH+]1CC[C@@H](N(C)C(=O)Nc2cc(-c3ncco3)ccc2C)[C@H](C)C1
",2.42692,0.883292806517,4.472005705064231
"O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccccc1[N+](=O)[O-]
",1.8857,0.473393854338,2.2632127746381823
"O=C(NCC1(O)CCOCC1)[C@H](c1ccccc1)N1CCCC1
",1.4812,0.8716725465080001,2.809823555718681
"CC/[NH+]=C(\[S-])N/N=C\c1cn(Cc2ccccc2F)c2ccccc12
",1.7556,0.31970400960400003,3.1703800823304884
"C[C@H]1CN(C(=O)[C@@H]2CC[C@H](C[NH3+])O2)[C@@H](C)CO1
",-0.5883,0.7340882006110001,4.605905900446566
"C[C@H](O)[C@H](C)C(C)(C)C(=O)[O-]
",-0.2206,0.6395425712889999,4.2466226653173536
"Cc1cc(Br)c2c(c1)/C(=N/Nc1ccccn1)C(=O)N2C
",2.94512,0.8439533299799999,2.596281169323955
"NC1=NN2C(=CS[C@H]2c2ccc(Cl)cc2Cl)S1
",3.8162,0.829883990617,3.7077186912214537
"COc1cccc(CCCNC(=O)c2cc(C(C)C)n(C)n2)c1
",2.9147,0.792504621757,2.2249823210507564
"Cc1ccc(-c2ncco2)cc1NC(=O)N[C@@H](C)c1ccccc1
",4.5327199999999985,0.7089500669059999,2.5196449050097107
"O=C(Cc1csc(-c2cccs2)n1)N1C[C@H](O)[C@H](O)C1
",0.9781,0.898820877064,3.229499880873723
"CCCn1c(C)nnc1SCc1noc(-c2cccc(Cl)c2)n1
",3.99222,0.604489814025,2.3665208918549503
"C[C@@H](C#N)CNC(=O)C(=O)Nc1cc(C(C)(C)C)on1
",1.18648,0.817123174994,3.130579679082929
"CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(C#N)cs1
",1.31258,0.827671431637,3.01270467716577
"Cc1ccc(C[C@@H]2CCCN2C(=O)C[C@@H](O)c2ccccc2)cc1
",3.65222,0.8880129312360001,2.705616748652025
"Cc1nc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)nn1-c1ccc(F)cc1
",4.00582,0.608482927002,2.2844319202870373
"CC[NH2+][C@H](CCc1ccsc1)[C@H]1CN2CCC[C@@H]2CO1
",1.4958,0.869861167573,4.544378521324028
"C[C@@H](c1ccc(F)cc1F)[NH+](CC1CC[NH2+]CC1)C1CC1
",1.0465,0.82140943309,5.223655840135273
"CCNC(=O)C1CC[NH+]([C@@H](C)c2cccc(C)c2)CC1
",1.48702,0.865787283108,3.815415020156951
"CCC[C@H]([NH2+]Cc1c[nH]nc1-c1ccc(F)cc1)c1nccn1C
",2.5541,0.69860253742,3.964904436782287
"COc1ccc([C@@H](NC(=O)N[C@H](C)Cc2ccsc2)C2CCOCC2)cc1
",4.1548,0.719947145008,3.1349772849409856
"CCc1cccc(C(=O)N(C)CC2CCC2)c1O
",2.8267,0.882386452334,2.1169319095084003
"CCCCC1CCC(C(=O)N2CCC(c3nnc(C4CC4)o3)CC2)CC1
",4.6496,0.70877739403,2.5003131817713538
"C[C@@H](Sc1nc(N)nc(N)n1)C(=O)N1CCCC1
",0.139,0.769376698074,2.824142804603582
"Cc1ncccc1NC(=O)N(C)Cc1nccn1C(F)F
",2.64552,0.939515233577,2.64291709523323
"O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1c(F)cccc1F
",2.9994,0.92090793452,1.8627758298927863
"COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)ccc1OC(C)=O
",4.1225,0.308196672127,2.371392849750121
"CCOc1ccc(C2=C[C@H]([C@@H]3NC(c4ccc5c(c4)OCO5)=NO3)N=N2)cc1
",3.297,0.8478527424500001,3.9536762699186183
"CCn1cc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)n1
",1.00932,0.8436967306550001,3.199286517932737
"O=C(NC[C@]1(O)CCSC1)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
",1.3994,0.820098559582,3.682924236490873
"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@H]2c2cccc(F)c2)c(C)c1
",2.69374,0.628482806846,3.4674916042312285
"C[C@@H]([NH2+]C[C@@]1(C)CCCO1)c1cccc(C(F)(F)F)c1
",2.8989,0.89802161499,4.102838371856423
"CC(C)c1ccc([C@H](C)CC(=O)N2CCO[C@H](C)C2)cc1
",3.5509,0.827852863538,2.8444319359856536
"COC(=O)CCCNC(=O)N1CC(=O)Nc2ccccc21
",1.1079,0.6506555647510001,2.208056136729432
"O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)Nc1nccs1
",4.6799,0.512402234946,2.44132537987462
"CCCCCN(C)c1ccc(F)cc1[C@@H](C)[NH2+]C
",2.7063,0.7372843542120001,3.4951037402393736
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cc(F)ccc1F
",4.6475,0.7722578826719999,2.023924401623153
"CCN(C(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1C
",3.88442,0.822066970967,4.057510071295438
"CC1(CNC(=O)N2CCN(C(=O)c3ccncc3)CC2)CCCC1
",2.1293,0.926597670699,2.3390073859298166
"CSc1ccc(-c2nsc(N)n2)cc1
",2.5092,0.7937117927069999,2.3753978933844446
"CSc1nccn1-c1cccc(C(=O)NCCCc2c(C)noc2C)c1
",3.56164,0.496175609981,2.403811402145573
"CCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)cc1
",0.7088,0.657181172403,3.0125631002182187
"Cc1cccnc1NC(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F
",4.0308199999999985,0.8839696033419999,3.002599317413569
"CCCC(=O)N[C@H](C)CCC
",2.0913,0.652883780264,2.2455654761821044
"CC[C@@H](C)N1C(N)=[NH+]C[C@]1(CC)c1cccc(Cl)c1
",1.4547,0.885660349306,4.2823156512428655
"CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
",2.8164,0.410064709798,3.3891974138349443
"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1
",2.9684,0.448172218214,2.2295740387081
"CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1
",3.5729,0.735236765572,4.135802776065247
"CC(C)[NH+]1CCc2nc([C@H]3CCCN3C(=O)c3ccccn3)[nH]c(=O)c2C1
",0.4916,0.84285219706,4.1986111357056055
"O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(O)(c2ccccn2)CC1
",3.4981,0.8835118536130001,3.8012778355483503
"Cn1ccnc1CC[NH2+][C@@H]1CCO[C@]2(CCOC2)C1
",-0.1359,0.8514187579860001,5.1319025979018695
"Cc1nc(C(C)(C)NCc2ccc(F)c(Br)c2)sc1C
",4.68644,0.8209511412039999,2.633338872314514
"C[C@@H](NC(=O)Nc1ccc2c(c1)COC2)c1ccccc1
",3.5995,0.880672129459,2.434330550115714
"O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)NC(=S)N2
",2.975,0.76579194339,2.9403212452131062
"NC(=[NH2+])c1ccc(OCc2cccc(O)c2)c(Cl)c1
",1.089,0.5856121674889999,2.4838477824214693
"COc1ccc(S(=O)(=O)N2CCC(OCC(C)C)CC2)cc1C
",2.82932,0.792800006936,2.135724388358449
"Cc1ccc(N[C@@H]2CCCc3c2cnn3C)c(Br)c1
",3.98052,0.875320243362,2.8524494503413127
"O=C1c2ccccc2C(=O)C1(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1
",4.5632,0.585187440592,2.4957083189870133
"CC(C)N(C(=O)C[NH2+]Cc1cccs1)C(C)C
",1.4569,0.828903582336,3.5018170835127966
"CC(C)[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
",2.8541,0.661216172427,4.7984275699539545
"C[NH+](C)[C@@H](CNC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccco1
",2.5161,0.725623035511,3.7138722526907113
"COc1ccc(CCN2C(=O)C[C@H]([NH+](C)Cc3ccc4c(c3)OCO4)C2=O)cc1
",0.8088,0.711922598357,3.7511671963601265
"CC(C)Cc1noc([C@H]2CC[C@H]3CCCC[C@@H]3[NH2+]2)n1
",2.2252,0.912852306996,4.555453686761837
"CCOc1cc(C)ccc1NC(=O)[C@@H](C)n1cccn1
",2.78992,0.905433462106,2.4912578772998066
"COc1ccc(OC)c(C2=NO[C@H](C(=O)Nc3ccc(C#N)cc3)C2)c1
",2.70718,0.889801666934,2.7065710219214822
"CC(C)[C@@H](C)CC(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O
",2.9760000000000004,0.868302082376,2.8437098275856747
"CN(C)c1ccc(C[NH+](C)Cc2cc(Cl)cn2C)cc1
",1.9594,0.893619557899,3.8994202649121945
"NC(=O)c1csc(C(=O)NC2(c3ccc(Cl)cc3)CC2)c1
",2.9195,0.900913008712,2.4504794294507377
"Cc1cc(C)c(C(=O)NNC(=S)NCCc2ccccn2)o1
",1.64304,0.592414615477,2.465439734357973
"COC(=O)c1cncc(N[C@@H]2CCC[NH2+]C2)n1
",-0.5991,0.714809496725,4.078216748521299
"CNC(=O)[C@@H](C)C[NH+](C)Cc1ccc(-c2ccc(F)cc2)s1
",1.951,0.842377385817,3.933165901552696
"COc1ccc(OC(=O)CC[C@@H]2CC[C@H](C)O2)cc1
",2.9483,0.599997316522,2.8458629885209716
"CCOc1ccccc1[C@H](CC(C)C)NC(=O)N1CCC(NC(C)=O)CC1
",3.4826,0.749495329498,2.6953478019881505
"CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc(Br)c1OCC
",3.8911,0.697508555075,3.509164573637165
"COCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S
",1.3787,0.523743732506,2.646286422911402
"C[C@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)NCCC1=c2ccccc2=[NH+]C1
",-1.4342,0.609922999628,3.933681418718948
"CCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cnc(C)[nH]c3=O)CC[C@H]21
",0.8703200000000001,0.889960200961,3.4131685778763945
"CSc1sc(SC)c(Br)c1Br
",4.7169,0.6864433516799999,3.57073932833967
"CC1(C(=O)N2CCc3ccc(S(=O)(=O)NCc4cccs4)cc3C2)CC1
",2.9114,0.8463757718000001,2.4903426612234068
"C[C@H]1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C[C@@H]1O
",1.7041,0.808229973455,2.9173608350004585
"COCC[NH+](C)C[C@@H]1[C@H](O)C(C)(C)OC1(C)C
",-0.28800000000000003,0.724949610908,5.2644751712317195
"COC(=O)CCC(=O)N[C@H](C)c1ccc(Br)cc1
",2.5795,0.847974687335,2.2112629239128427
"Cc1ccc([C@@H](C)NC(=[NH2+])NC(C)C)cc1F
",0.8978200000000001,0.549292902442,3.2205050373753004
"Cc1ccc2c(c1)CCN2CC(=O)Nc1ccccc1C(F)(F)F
",4.01502,0.886797389937,2.04553820008646
"CC[C@@H]1C[NH+](CCNC(=O)C(C)(C)O)Cc2cc(OC)ccc2O1
",0.1382,0.708448489421,4.305498597238222
"C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NCCCN2CC[NH+](C)CC2)CC1=O
",-0.0673,0.6781364480159999,3.848030116724587
"CO[C@H]1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(N4C[C@H](C)O[C@H](C)C4)ncc32)C1
",3.4251,0.7725297967820001,4.134761933576568
"Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)o1
",3.67102,0.8071699206280001,3.4387382670957027
"O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CNc1cccc(Cl)c1
",5.0993,0.7213904663099999,2.236699093582777
"CC[C@H](C)n1ncc(C(=O)N[C@H](C)c2nc3ccccc3n2C)c1C1CC1
",4.1092,0.687884555307,3.293376929911401
"Cc1ccc(-c2c(C)sc3ncn4nnnc4c23)cc1
",3.01784,0.5321446998430001,2.600042851094356
"C[C@H]([NH2+][C@@H](C)c1cccc(OCC(=O)N(C)C)c1)c1ccccc1
",2.5392,0.847832935388,3.4583217054732707
"COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1O[C@@H](C)C(=O)[O-]
",2.7463,0.514391974444,3.1650620948719617
"CC(C)Nc1cccc[n+]1C(=O)CCc1nc(C(C)C)no1
",2.5738,0.8284947218350001,3.0889682499988633
"Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cc(C)no3)nnc2N2CCCCC2)cc1
",3.98174,0.5755927100029999,2.915279429238945
"COC(=O)CN(CC1=CCCOC1)Cc1ccccc1
",2.0083,0.590818669917,2.518608368335734
"CCNC(=O)c1ccc(N[C@@H]2CCN(c3ccccc3Cl)C2=O)c(C)c1
",3.61552,0.8219230916660001,2.6158701789288585
"CC(C)CCN(C)S(=O)(=O)c1ccc(F)cc1Cl
",3.1457,0.8247756851000001,2.1153781101163016
"C[C@@H]1CCC[C@H](NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)[C@@H]1C
",2.4724,0.855193199602,3.4252564988944805
"O=C(c1ccsc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
",4.0276,0.556707087487,2.3247093464534068
"Fc1ccc(C[NH+]2CCC[C@@H](OCc3cccnc3)C2)c(F)c1F
",2.263,0.849309416798,4.151299691795838
"CCC[NH2+][C@H](C)CCCN1C(=O)CC(C)CC1=O
",0.9136,0.6979485573119999,4.049794792044712
"C=CC[NH2+]CC(=O)N1CCn2cc[nH+]c2C1
",-1.6062,0.512852931747,5.138251150933616
"CN(C(=O)c1ccc(Cl)nc1Cl)c1ccccc1
",3.665,0.765722624031,2.0581846567611457
"COc1ccc([C@H]2CC(=O)C=C(N)C2)cc1
",1.9843,0.828086005256,2.729977700113844
"Cc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)c(F)c1
",2.83982,0.877994661041,2.460360329804393
"O=C(Nc1nc2c(s1)-c1cccc3cccc-2c13)C1CC1
",4.2922,0.573898307883,2.2152315145053105
"CCn1c([O-])c(C(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21
",3.1098,0.742265026267,2.447196523852245
"CC(C)(CN1CCC[C@H](Oc2ccccc2Cl)C1)S(C)(=O)=O
",3.0064,0.813997108223,2.935410274259961
"CNC(=O)c1ccccc1CSc1nc2ccccc2o1
",3.4797,0.7327739422130001,2.051270354353985
"COC(=O)[C@H](C)SCC(=O)N[C@H](C)c1cccc2ccccc12
",3.3117,0.810649419324,2.7436692025856746
"COc1ccc(C[NH+](C)Cc2ccon2)cc1O
",0.6037,0.8298141552699999,4.002258768404486
"C[C@@H]1CN(c2ccccc2CN2CCN(C3=[NH+]C[C@@H](C)S3)CC2)C[C@@H](C)O1
",0.9897,0.845612087945,4.132342754564311
"COC(=O)CNC(=O)Cc1csc(-c2cccc(C)c2)n1
",1.95022,0.8621650041940001,2.0415948590240856
"COc1ccccc1CN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)C1CC1
",3.98604,0.704618476507,2.4613712854854435
"C[NH+](C)CCn1ccc(NC(=O)Cc2c(F)cccc2F)n1
",0.487,0.832357984559,3.1862567745890265
"CC(C)c1cc(C(=O)NCc2ccc([S@](C)=O)cc2)n[nH]1
",2.2005,0.891567249455,2.9490517311393263
"CC[NH+](C(C)C)[C@@H](C[NH3+])c1cccc(F)c1
",0.4219,0.744920873818,4.731386849504001
"C[C@@H]1C[C@H](NCCNC(=O)c2c(F)cccc2F)C[NH+]1C
",-0.0403,0.6878698964159999,4.193578409485741
"C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1Cc1ccc(F)cc1
",1.9375,0.839712581691,2.889795083942316
"O=C(Cc1ccccc1)OCC[NH+]1CCc2n[nH]cc2C1
",0.1366,0.788713584617,4.185245202517782
"C[NH+](CC(=O)NCc1ccccc1F)Cc1ccccc1N1CCOCC1
",0.9934,0.7730030168269999,3.3173893877869656
"C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCC4=c5cc(OC)ccc5=[NH+]C4)[C@H]3C[C@H]12
",-0.1726,0.390800601573,5.5943236717221865
"C[C@@H](Sc1ccccn1)C(=O)Nc1ccc(Br)cc1
",3.9634,0.829281464313,2.299854578546441
"COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N=C(Nc2ccc(F)cc2)N1
",2.7828,0.741820926664,2.9159108141338983
"CC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
",2.2225,0.6915428123909999,2.4906031946193394
"CC(C)(C)c1csc(C[C@@H]2CC[C@@H](Cl)C2)n1
",4.3906,0.685925644859,3.542298184680451
"O=C(OCc1cc(F)cc2c1OCOC2)c1cc(-c2ccco2)[nH]n1
",3.0323,0.7241559768320001,2.7968628273252207
"CCc1ccc(-c2cn3c(C(=O)N(C)[C@H](C)c4ccon4)csc3n2)cc1
",4.4464,0.491052433875,3.211827634155981
"CC(C)(C)OC(=O)N1CC[C@@]2(C1)NC(=O)NC2=O
",0.2054,0.620505047592,3.557087913984477
"CCC[NH+]1CC[C@H](CNC(=O)N[C@@H](C)c2ncc(C)s2)C1
",1.12652,0.746932810211,4.804100609728515
"Cc1nnsc1C(=O)N1CCC(CNC(=O)Cn2c(=O)oc3ccccc32)CC1
",1.4230200000000002,0.681819420219,2.539832854792774
"C[C@H](C1CC1)[NH+](C)Cc1csc(-c2ccccc2)n1
",2.6233,0.883385313774,3.8479860654440485
"CC(C)COc1cccc(C(=O)N(C)C)c1
",2.4232,0.7811027113210001,1.7303613554914443
"CNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
",1.8708,0.912251948043,2.3077872101757593
"Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cn3c(C)cccc3n2)cc1C
",3.68776,0.5236456357329999,2.7302599927147297
"Oc1ccc(-c2cnccn2)cc1C[NH+]1CCC[C@@H](O)C1
",0.3888,0.779842526437,4.3242889390730115
"O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1
",1.9614,0.682352865957,3.924873189831822
"COCCNC(=O)c1ccc(N2CCC[C@@H](CNC(C)=O)C2)nc1
",0.8103,0.732802848435,2.6027616667645805
"CN(CC(=O)NC1CC1)C(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1
",-0.0173,0.7639703907050001,2.9082441530157386
"C[NH2+][C@@H](c1cc(OC)ccc1OC)c1ncc(Cl)cc1Cl
",2.6882,0.914102598593,3.4366559751711563
"COC(=O)c1sc2nc(C)nc(N(C)CC[C@H](C)O)c2c1C
",2.3018400000000003,0.8524453171080001,3.095915085211722
"C[C@H](CN1CCOCC1)[NH2+]Cc1cc(C(=O)[O-])cs1
",-1.1043,0.7573775545389999,4.318303296495158
"CCS(=O)(=O)N(C)C[C@H](C)Cc1ccc(OC)cc1
",2.1553,0.7736359034229999,2.585273281412201
"CCN(CC)C(=O)[C@H](Sc1nncn1C(C)(C)C)c1ccccc1
",3.7349,0.726437489146,3.0874016091751098
"CSCC(=O)NNC(=O)CO[C@@H]1CCCC[C@@H]1C
",1.0921,0.746303530944,3.118984547911446
"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)NCc1ccc(Cl)cc1OC
",3.2276,0.7925660879090001,3.4677638597208134
"CC1CCC(NC(=O)[C@H](NC(=O)c2ccco2)C(C)C)CC1
",2.7289,0.8740070610299998,2.568598685357061
"CCN(Cc1ccc(N)cc1)c1ccc(C(N)=O)nn1
",1.1842,0.8055609030249999,2.3520575536331965
"C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",1.7787,0.874894122331,4.3426603874908665
"C[C@@H]1CCC[C@@]2(CC(=O)NC(=O)[C@@H]2c2cccc(F)c2)C1
",3.1523,0.7961074449169999,3.9966039414040666
"CCC[C@@H](C)C(=O)N(CC)c1ccccc1
",3.4757,0.725934638085,2.3965945532606985
"COC(=O)C1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)CC1
",2.1835,0.7336673976729999,4.092733867929525
"COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCCC1
",2.77008,0.7375099503020001,2.869746513017919
"COc1ccc(OC)c(CN2CCN(c3nc4c(C)cccc4s3)CC2)c1
",3.94412,0.644394716641,2.11008750029956
"C[C@H]1CC[C@H](C)[C@@](C[NH3+])(N(C)CCc2cccs2)C1
",2.6592,0.880314937154,4.277514591894439
"C[NH+](C)C[C@@H](O)CNC(=O)CCc1ccc2c(c1)OCO2
",-1.0305,0.632144530369,3.4911526887439663
"CCS(=O)(=O)CC(=O)N(C)Cc1cccc(C(F)(F)F)c1
",2.0985,0.837100511398,2.261317746306295
"CC[C@H](OC(=O)c1ccnnc1C)c1cc(C)ccc1OC
",3.41014,0.7758823541240001,2.915551522683669
"CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2Cl)ccc1F
",4.07032,0.7676841851170001,2.039621577375748
"COc1ccc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)cn1
",2.6951,0.6859740157780001,2.3554714853056566
"C[NH2+][C@@H](C)c1ccc(N2CCCOCC2)cc1O
",0.8731,0.850927463426,3.5025049222506413
"CC(C)CN1C[C@H](C(=O)N2CCn3c(C(N)=O)cnc3C2)CC1=O
",-0.1713,0.852818980825,3.258059651133154
"C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2cccn2)C1
",2.38578,0.865974415874,3.158638822230621
"O=C(NCc1cccc(-n2cccn2)c1)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
",2.6291,0.896038913259,3.448270891528873
"CCc1cccc(C)c1NC(=O)NCc1ccccc1C
",4.18754,0.8330928777509999,1.7888251067424699
"Cc1cccc2c1S[C@@H]1CCCC[C@H]1OC(=O)N2
",3.96042,0.7431692431110001,3.609619707674762
"Cc1ccc(C(=O)N[C@H]2CC[NH+](CC3CC3)C2)cc1S(N)(=O)=O
",-0.56058,0.6991404554699999,4.105232938849411
"CSc1nc(C(C)C)nc(C)c1C(=O)N[C@H](C)Cc1cccs1
",4.05282,0.608181806702,3.0326054812558287
"CC1(C)CC(=O)c2c(-c3cccnc3)n[nH]c2C1
",2.6268,0.8318534438899999,2.6238244757656712
"Cc1cccc(-c2nnc(C)c(NCc3ccco3)n2)c1
",3.3605400000000003,0.7785410837829999,2.2857492950853846
"O=C(CC1CCCC1)N1CCC[C@H]1c1n[nH]cc1-c1ccccc1F
",4.4596,0.853805724436,3.0814067833868344
"COc1ccc(C(=O)N2N=C(c3ccncc3)C[C@]2(O)C(F)(F)F)cc1
",2.5913,0.904972904303,2.8908017911522514
"CCCC1CCC(NS(=O)(=O)c2cnn(C)c2)CC1
",2.0573,0.904391089995,2.3422434282850397
"CCOc1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)cc1
",4.974,0.353125154841,2.1874246960152366
"C[C@H](C(N)=O)N1C[C@@H](c2ccc(Cl)cc2)CC1=O
",1.5297,0.910252385545,2.9579456405331115
"O=c1[nH]c(CCC(F)(F)F)nc2cccc(F)c12
",2.5571,0.841571853072,2.4727950178286497
"O=C(CSc1nn(-c2ccccc2)c(=S)s1)N[C@H]1CCCc2ccccc21
",4.94919,0.4547243325150001,2.7597645731663376
"Cc1ccc([C@@H](C)CNc2ccc(C(N)=O)nn2)cc1
",2.09952,0.874978740657,2.658704855321785
"CC[NH+]1CCCC[C@H]1CNCc1ccn(-c2ccccc2)n1
",1.4192,0.854587793581,4.098591366680254
"CC1(C)[C@H]2CN(C(=O)c3cccc(SCC#N)c3)C[C@H]21
",3.03028,0.793404359982,3.462531214014266
"COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccc(Br)cc1
",4.0452,0.5657127131090001,3.1913575437525257
"O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1
",2.5707,0.745255189279,1.9251648924135851
"O=C(CCOc1ccccc1F)NCc1nc(-c2cccs2)n[nH]1
",2.7576,0.685531942967,2.3269686281658415
"CC(=O)NCc1ccc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)cc1
",2.0993,0.7539099331069999,2.4547415980659006
"CCCC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2C)CC1
",3.62562,0.896204426438,1.836456522382216
"Cc1ccnc(NNC(=O)C[NH+](C)C(C)C)c1
",-0.24378,0.6402768406480001,3.968612462124464
"Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cnn(C(C)C)c4)C3)noc2n1
",4.34722,0.602190032913,3.3574603288660763
"Cc1cccc(N2C(=O)/C(=C3/C(=O)N([C@@H](C)C(=O)[O-])c4ccccc43)SC2=S)c1C
",2.5644400000000003,0.54122629654,3.3397121880853167
"O=C(Nc1ccc(OC(F)F)c(F)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
",4.1878,0.562720023681,2.194508136378639
"CC(=O)N1CC[C@@H](c2nn(CCNC(=O)[C@H]3CC=CCC3)c3ncccc23)C1
",2.2396,0.807712559835,3.455230136667666
"COc1ccc(CCC(=O)NNc2cc(C#N)cc(Cl)n2)cc1F
",2.83028,0.614611533977,2.455859669661661
"CO[C@H](C)c1cccc(N[C@@H]2CCCN(Cc3ccccc3)C2=O)c1
",3.9971,0.835049988757,2.869459511942328
"CN1C(=O)c2ccccc2N[C@H]1c1cccc(C(N)=O)c1
",1.9818,0.888155098287,2.645255948196379
"O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCCC2)c1ccccc1
",4.5943,0.582919312704,2.09541731971127
"Cc1cccc(C(=O)NCCn2nc(-c3cccnc3)ccc2=O)c1
",2.04372,0.77814953308,2.049085851561257
"COc1ccc(O)c(CNC(=O)NCCC(F)(F)F)c1
",2.1524,0.781194706543,2.158085026160668
"O=C(COc1ccc(Cl)cc1C(=O)[O-])NC1CC1
",0.3609,0.854995658784,2.3424433694770013
"CCC[C@@H]1C[C@@H](Nc2cc(OC)ccc2F)CCO1
",3.5939,0.8618848664759999,2.934934783392768
"NC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1
",2.1431,0.84426526973,1.890903335617507
"COC[C@@H](O)CNC(=O)N[C@H](C)c1ccc(-c2ccc(Cl)cc2)s1
",3.4360000000000004,0.686125334928,2.976704943131136
"O=C(C[C@H]1C=CCC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
",2.5292,0.765961037798,2.7386229789817733
"CC(C)[C@@H](N[C@H]1C[NH+](C(C)C)C[C@H]1C)c1nc(C2CC2)no1
",1.5453,0.844805120644,4.987375670882782
"O=C([C@H]1CCCO1)N1CCc2ccc(Br)cc21
",2.5172,0.795591216671,2.7201012069200416
"CC(=O)N[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)C(C)C
",0.8847,0.755761526098,2.1760780825662405
"O=C(NC[C@@H](O)c1cccc2ccccc12)C(=O)Nc1ccccc1Cl
",3.2815,0.607792234953,2.3960429553934137
"Cc1cc(C)n(-c2cncc(NCCCCn3cnnc3)n2)n1
",1.7629400000000002,0.673993611929,2.871686730493927
"CCCc1[nH]ncc1C[NH2+]C
",0.0554,0.649903863421,4.05993780527986
"N#Cc1csc(C(=O)N2CCC[C@H]2C(=O)Nc2nccs2)c1
",2.31958,0.935657927148,3.0168000544797424
"CC(C)N(CC(C)(C)O)C(=O)c1ccnc(OC(C)(C)C)c1
",2.8804,0.901117198676,2.7124982559721817
"O[C@H]1C[NH+](C/C=C/c2ccccc2)C[C@@H]1N1CCC(n2cnnc2)CC1
",0.2564,0.828023307526,4.576888977955724
"CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1
",3.6956,0.774282299188,1.7616803153022358
"C[C@H]1CC[NH2+][C@H]1c1ccccc1
",1.3309,0.6484438044799999,4.218177584426272
"Cc1nc(C[NH+]2CCCn3nc(CCC(=O)NC4CC4)cc3C2)cs1
",0.8480200000000001,0.8153196851100001,4.169431230172924
"C[C@H](NC(=O)N1CCC(OCc2ccc(F)cc2)CC1)c1ccc(F)cc1F
",4.5557,0.775163966637,2.618961248493413
"Cc1cc(C)n(C[C@H](C)CNC(=O)NCC2([NH+](C)C)CCOCC2)n1
",0.12894,0.670272305763,4.030090761945498
"COc1ccccc1C(=O)NC(=S)NCc1ccc(Cl)cc1Cl
",3.8065,0.780660281719,1.9232400133584484
"C[C@H]1Cc2ccccc2N1C(=O)Cn1ccc(C(F)(F)F)n1
",2.8797,0.84862843965,2.8269111695941365
"Cn1ccnc1[C@@H]1CCCN1CCSc1ccccc1F
",3.4884,0.771609539595,2.9456871705444647
"Clc1cccc(Cl)c1CN[C@H]1CCC[NH2+]C1
",1.8088,0.858111570666,3.8216920144951154
"CCOc1ccc(NC(=O)c2ccc3snnc3c2)cc1
",3.3423,0.787391486873,2.0242680844927
"C[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)n2C
",2.6753,0.7790083833529999,2.530252616990825
"c1ccc2c(c1)OC[C@@H]2Nc1ncnc2c1CCCC2
",2.901,0.900988422676,2.893415789387719
"Cc1ccc2c(c1)N(C(=O)[C@@H](C)c1ccsc1)CCC2
",4.1394199999999985,0.780686245114,2.8300431578087717
"CC1(C)C(=O)CCc2sc(N3CCOCC3)nc21
",1.7726,0.782420818767,2.977914068525852
"O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1
",4.0528,0.497192059845,3.1957211406494883
"Nc1nnc(CCn2cc(-c3ccc([C@@H]4CCCCO4)s3)nn2)s1
",2.9246,0.7435769891480001,3.4756513678671235
"NC(=O)CN1CC[NH+](Cc2nc(C3CC3)no2)CC1
",-1.8672,0.692146717006,3.9321386871142607
"C[C@H](Oc1cccc(Cl)c1)C(=O)NCC1(N2CCOCC2)CCCCC1
",3.2586,0.80909999207,2.8648722526907116
"C[C@@H](NC(=O)N1CC[C@H]([NH+]2CCCC2)C1)c1ccc(Cl)cc1Cl
",2.517,0.855906189903,4.250357604952537
"CCOCCOCC(=O)Nc1ccc2oc(C)nc2c1
",2.1278200000000003,0.788229198811,2.1895854310189677
"CC[NH2+][C@@H](C)c1nc2cc(C)ccc2s1
",2.24902,0.8480262293880001,3.757114211701297
"N#Cc1cccc(CNC(=O)Nc2ccc3c4c(cccc24)CC3)c1
",4.13178,0.7303884084710001,2.1696434384948717
"[NH3+]C[C@H]1Cc2cc(Cl)cc(-c3cncnc3)c2O1
",1.3424,0.8982435277330001,3.648198674426067
"NC(=O)c1cccc(-c2nccnc2[C@@H]2CCC[NH+](CC(=O)Nc3nccs3)C2)c1
",1.1,0.556406068262,4.1802398018725775
"CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O
",3.35252,0.626948648468,2.257941870876456
"C[C@@H](NC(=O)Nc1cn[nH]c1)c1nc(-c2ccc(Cl)cc2)no1
",2.9958,0.673150571895,2.849604382354732
"CC(=O)N1CCN(CCNc2cc(-c3ccccc3)nc3ncnn23)CC1
",1.3673,0.743631570365,2.378110771964604
"CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
",3.4176,0.51055894431,2.2801115509324705
"O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4F)C(=O)[C@@H]13)O2
",2.522,0.768527472224,4.774279287060391
"CC(C)(C)c1cnc(C[NH+]2CCCN(C(=O)[C@@H]3CCCO3)CC2)o1
",0.7683,0.9004025880580001,4.484411328624484
"CC[C@H]([NH3+])[C@@H](SC1COC1)c1cccc(OC)c1
",1.8888,0.8620811362209999,3.9364060863729846
"CCCCn1nc(C)c([C@H]2NC(=O)c3cc(OC)c(OC)cc3N2)c1Cl
",3.51632,0.785344951222,3.1896883296137886
"O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCC[C@H](O)C1
",1.0584,0.8847524598459999,2.7838979918221867
"Cc1ccc([C@@H](C)NC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc1F
",3.39232,0.8546876327770001,3.035685649537127
"O=C(N[C@H]1CCCCNC1=O)c1cn(CCCc2ccccc2)nn1
",1.3094,0.838325878161,2.748848722269869
"CCN(C[C@H]1CCCO1)[C@H](C[NH3+])CC(=O)NC
",-0.7661,0.646092652859,3.9926570589155705
"Brc1ncccc1N1CCCC1
",2.4443,0.684541328646,2.2019305723968468
"O=C(Cc1csc(-c2cccs2)n1)Oc1cccc(F)c1
",4.1588,0.514569778688,2.199894061794085
"O=S1(=O)CC[C@H](n2nc(Cc3cccs3)nc2-c2cnccn2)C1
",1.747,0.7083204919570001,3.3602299408434426
"CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1
",4.5898,0.346177320988,2.5422460107601683
"[NH3+][C@H](CC(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1)c1ccccc1
",0.5832,0.820447510995,3.852827107393853
"C[C@@H]1C[C@@H]1C(=O)N1CCN(c2c(F)cc(C#N)cc2F)CC1
",2.14108,0.8438744920899999,3.074120479106289
"CCC(=O)N1CCCC[C@H]1C(=O)N[C@H](C)c1ccc(OC(C)C)c(OC)c1
",3.4507,0.7745927207,2.849958717853188
"COc1ccc(C[C@H](C)CNC(=O)[C@@H]2CCNC(=O)C2)cc1
",1.5162,0.8450271791889999,2.9305637049127413
"CCC[C@@](C)(CO)NC(=O)NC1CC[NH+](Cc2ccccc2C)CC1
",1.39262,0.6080215837349999,4.045500900502596
"OCC1(C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)COC1
",1.7503,0.8120741258699999,3.63445166849073
"COc1ccc2c(c1)C=C(C(=O)N1CCC(OCc3ccc(F)cc3)CC1)CO2
",3.8179,0.7460132282699999,2.392298987455291
"CC[NH+](Cc1c(O)ccc2ccccc12)[C@@H](C)CS(=O)(=O)CC
",1.7734,0.816046587155,3.9986505212669927
"O=C(NC1CCCCCC1)C1CCN(C(=O)Nc2cccs2)CC1
",3.831,0.7894048137980001,2.225555441352656
"C=CCOc1ccc(C(=O)Nc2cccc(F)c2C)cc1OC
",3.95982,0.792662745131,1.9073342441276804
"CC[NH+](Cc1cnn(C)c1)Cc1c[nH]nc1-c1cccc(Cl)c1
",2.0686,0.7298909283339999,4.1473141725645215
"CCCC(=O)Nc1ccc(NC(=O)c2nnc3nc(C)cc(C)n23)cc1OC
",2.74064,0.674642817947,2.4804028109348533
"COc1ccc(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccc3nccnc23)cc1
",4.1892,0.663611904881,3.929190020428418
"C[C@@H](CC(=O)NCCS(N)(=O)=O)c1ccc(F)cc1
",0.7240000000000001,0.822018703192,2.531585498606772
"O=C([O-])Cn1nnnc1[C@H]1Cc2ccccc2S1
",-0.1875,0.7861249907800001,3.734175301645001
"C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nnc(NC2CCCCC2)s1
",4.4582,0.680447742083,3.290776608784592
"Cc1ccccc1CN1C(=O)[C@]2(SCCN2C(=O)c2ccco2)c2ccccc21
",4.176819999999998,0.631610214106,3.4099227117115913
"O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
",2.6227,0.5910744215479999,3.0672341245413044
"CC(C)CCN(C)C(=O)C1CC[NH+](C2CCN(c3nc4ccccc4o3)CC2)CC1
",2.596,0.7888783007160001,3.5993586481228057
"CC(=O)N1CCc2cc(NC(=O)c3cc(-c4ccco4)on3)ccc21
",3.0959,0.783256250309,2.348632005407412
"CCc1onc(C)c1C(=O)NCC1CCC(c2ncncc2-c2ccccn2)CC1
",4.10122,0.638553127913,2.8089239001121964
"CC(C)=CC(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
",3.7153,0.849149074486,2.4461038447140013
"C[C@@H]1CNc2cccc(Br)c2S1
",3.3552,0.736500517253,3.462836035042129
"O=C(Nc1ccccc1)[C@@H]1CC12CCN(C(=O)CSc1ccccn1)CC2
",3.4411,0.789270778948,3.2071998738812173
"CCOCCC(=O)N(C)[C@@H](C)c1ccncc1
",2.0276,0.713097009448,2.6454089326289822
"CN(C[C@H]1CCCO1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
",3.1847,0.8497625401719999,2.818115065146044
"C[NH2+]C[C@H](C)C(=O)N[C@H](C[NH+](C)C)C(C)C
",-1.899,0.500256992512,5.391088223909517
"Clc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]Cc1ccccc1
",3.9623,0.708458178809,3.4408089133132167
"O=[N+]([O-])c1ccc(C[NH+](CCO)Cc2cccnc2)o1
",0.1602,0.569877303499,4.132140323800675
"O=C(NCC(O)(c1cccs1)c1cccs1)C(=O)Nc1ccc(F)c(Cl)c1
",3.5929,0.533853333731,2.7317719132550256
"N#Cc1ccc(NC(=O)CSc2nnc3[nH]c4ccccc4n23)cc1
",2.81308,0.548981160906,2.385732584964842
"O=C(CCc1ccco1)NC1CC[NH+](Cc2ccccc2)CC1
",1.5759,0.858058805425,3.2274223521593535
"CC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ccc(F)cc12)C(N)=O
",1.9368,0.7902204478679999,2.892845519679637
"CCc1ccc([C@H]2CCCCCN2C(=O)NCC[S@](C)=O)o1
",2.8472,0.8982806068170001,3.4272498091311037
"O=C(C1=C[C@H]2N=CC=C2C=C1)N(Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1
",2.5233,0.77218003758,4.622036038735804
"CCC1(CC)CCN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)C1
",2.8293,0.520870202783,2.5350679119301454
"CN(CC(=O)Nc1ccccc1Br)C(=O)Cn1c(=O)cnc2ccccc21
",2.2561,0.6761548904510001,2.1775868930121103
"CN[C@@]1(C(=O)OC)CCC[C@H]1CCOc1cccc(F)c1
",2.5259,0.8180493331219999,3.3014459313999422
"Cn1ncnc1CCNC(=O)N[C@@H](Cc1ccccc1)C1CC1
",1.6781,0.8233540938699999,2.8186225641729123
"Cc1ccc(N2CC[C@H](C(=O)N3CCOC[C@@H]3CCO)C2=O)cc1C
",1.26614,0.843416878794,3.2981525339203506
"CC(C)C[C@H]1COCCN1C(=O)N[C@@H]1CC[NH+](C2CCCC2)C1
",1.0427,0.822814977385,4.732374586141223
"Cc1ccccc1[C@@H](Cc1ncnn1C(C)C)C(=O)[O-]
",1.2436200000000002,0.830523076384,3.2817886565205865
"Cc1ccc(C)c(NC(=O)CN2CCN(C(=O)NC3CCCCC3)CC2)c1
",2.90184,0.847031082242,1.98496831948038
"CN(C)c1nc(CN/C=C2/C(=O)NC(=O)c3ccccc32)cs1
",1.6098,0.664527153352,2.656363204926496
"CCc1n[nH]c2cc(CCC(=O)[O-])ccc12
",0.8078,0.8367577201909999,2.9540069368867936
"Cn1cc(C#N)cc1C(=O)NCCNC(=O)c1ccc(F)cc1
",1.19568,0.8229057861929999,2.2127436191276786
"c1cc2c(cc1OCCCN1CCC[C@@H]1C[NH+]1CCCC1)OCO2
",1.3273,0.7722885037299999,3.829739721063224
"CC(C)C[C@@H](C[NH3+])C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12
",-0.7835,0.629788507824,5.595123231095724
"C[NH2+]C1CCN(C(=O)N(C)C)CC1
",-0.6744,0.604403747531,3.6769329368220127
"CO[C@H]1CN(C(=O)c2cc(C)nc3c(C)c(C)ccc23)CC[C@H]1[NH3+]
",1.63146,0.918557613992,3.606662233601858
"CC(C)([C@H](O)Cc1ccc(Br)s1)[NH+]1CCCCCC1
",2.6515,0.856953643368,4.3782573845454715
"Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1F
",3.914,0.750518958538,2.0174558763630976
"Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
",-1.1833,0.665049485282,3.2787496460485475
"Cc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)cs1
",4.57302,0.416428228062,3.081351140910352
"CCOc1ncccc1NC(=O)N1CC[C@H]([NH+]2CCCC2)C1
",0.7652,0.877944160043,4.051567053106116
"CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1
",4.0485,0.451270375362,3.0162291556676006
"Cn1cc(CCC(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)cn1
",2.64298,0.845267822966,3.2090714153217643
"C[C@@H](NC(=O)NCCc1nnc2n1CCC2)[C@@H]1COc2ccccc21
",1.6307,0.873473645174,3.4028758185808967
"C#CCN(CC#C)Cc1ccc(C#N)cc1F
",1.76578,0.7368494128499999,2.8949958780762355
"OC[C@H]1CC[NH+](Cc2cccc(OCc3ccccc3F)c2)C1
",1.8018,0.858072016874,3.84220341613332
"CCN1CC(=O)Nc2cc(C(=O)Nc3nnc(CC(C)C)s3)ccc21
",2.7673,0.8521990435019999,2.5614226647480716
"Cc1cccc(-n2ccnc2SCC(=O)N(CC#N)CC#N)c1C
",2.457,0.595607040695,2.6993639176524753
"C[C@H]1CCC[C@@H](NC(=O)CN2CCN(Cn3ccc(C(F)(F)F)n3)CC2)C1
",2.1719,0.844242435143,3.2362404116927763
"Cc1cccc(N2C(=O)C[C@@H](N(O)c3ccccc3)C2=O)c1C
",2.83114,0.69451830118,2.736264959277808
"CCN(CC)C(=O)Cn1c(-c2ccc(F)cc2)nc(C)c(CCO)c1=O
",1.76102,0.821448448644,2.3584927614029887
"CC1(C)CCCC[C@@H]1Nc1cccc(-n2cnnc2)c1
",3.648,0.901003467062,3.1042419432338733
"CCSc1ccccc1C(=O)Nc1cccc(C(N)=O)c1
",3.1498,0.821714704726,1.808634493965417
"C#Cc1cccc(N(C)C(=O)C2C[C@@H](C)O[C@H](C)C2)c1
",2.8343,0.768724485378,3.4468227075207616
"CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccccc1
",1.9887,0.413440980291,3.070573962594085
"COCCOC(=O)/C(C#N)=C\c1cccc(C)c1
",2.0916,0.346186577695,2.1593114259919144
"COc1cc(Br)c2c(c1)NC(=O)CO2
",1.7886,0.8408122997349999,2.491931473266103
"CC[C@@H](C)C(=O)Nc1cnn(Cc2cn3ccccc3n2)c1
",2.5637,0.785206494362,2.869971483051172
"C[C@H]1CC[C@@H](C)CN1C(=O)c1ccn(-c2ccc(F)cc2)n1
",3.272,0.8393377820389999,2.938895962977257
"Cc1ccc(CC(=O)Nc2ccccc2O)cn1
",2.2768200000000003,0.8131189326070001,1.8128742495213288
"CS(=O)(=O)c1ccc(NC(=O)C2(c3cccc(C(F)(F)F)c3)CC2)cc1
",3.7792,0.8479780985330001,2.158423555397727
"CC(C)(C)[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
",2.6468,0.8677175225499999,3.1682276773888414
"O=C(N[C@@H]1CCc2[nH]ncc2C1)c1ncccc1C(F)(F)F
",2.1108,0.8957880481910001,3.2009487606123197
"CCOc1cc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)ccc1OC
",3.55492,0.5005960589339999,2.3602557521952043
"Cn1nncc1C[NH+]1CCC2(CCC2)C1
",-0.226,0.751419023307,5.447406881393976
"CC(C)[C@H](NC(=O)Cc1ccsc1)C(=O)N1CCc2ncccc2C1
",2.4113,0.8939368797059999,2.9009649246474627
"C[NH+](C)CCN(Cc1cccc(F)c1)C(=O)c1ccc2c(c1)NC(=O)CO2
",0.9435,0.8052220070460001,3.0355419537408554
"Cc1nc([C@@H](NC(=O)[C@@H](C)CCc2ccccc2F)c2ccccc2)n[nH]1
",3.72672,0.650277338389,3.1007028439973148
"C[NH+](CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)C1CCC1
",-1.6151,0.7140667428890001,4.14353210584021
"Cc1cccc(=O)n1CC1(CS)CCOCC1
",1.88332,0.8392609714120001,2.9902675433790176
"CN1CCO[C@H](c2noc([C@](C)([NH3+])C3CC3)n2)C1
",-0.0602,0.840548361745,4.375295932526832
"O=S(=O)([N-]c1cc(-n2cnnn2)ccc1F)c1cccc2nsnc12
",2.2002,0.53714387763,3.483370466945873
"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
",4.0647,0.701529982119,2.9578315439070284
"Cc1cc2ncc([C@@H](C)[NH2+][C@H]3CCCSC3)c(C)n2n1
",1.86614,0.944887536721,4.534261824193561
"C[C@@H](NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1)C(C)(C)C[NH+](C)C
",1.4161,0.658138089656,3.6263096980380465
"Cc1nc(C)c(C(=O)N2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)o1
",1.40614,0.80862859572,3.6306553914498614
"O=C([C@@H]1C=C(c2ccc3c(c2)OCO3)N=N1)N1N=C(C(F)F)C[C@@]1(O)C(F)F
",2.3977,0.785695796214,4.380463601493439
"C=CCC[C@H](C)OC(=O)/C=C/c1ccco1
",3.1907,0.413458588089,3.0430023154984607
"CN(CCOCC1CC1)c1ccc2c(c1)NC(=O)[C@H]2O
",1.5349,0.780884745117,3.1110809542228837
"CC(C)(C(N)=O)S(=O)(=O)c1ccc(Br)cc1
",1.4867,0.927705147748,2.242335342140077
"CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)C(=O)NC2=O
",1.5101,0.753998099367,2.55744361912768
"C[C@@H](c1cccc(S(N)(=O)=O)c1)[NH+](C)Cc1cccc(-c2cccnc2)c1
",2.1719,0.688112876101,3.6458151080490517
"O=C(COCC(F)(F)F)N1C[C@H]2CCC[C@@H]2C1
",1.8238,0.770668936305,3.1753244893574712
"C[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCO[C@H](c2ccccc2)C1
",1.8365,0.866456344619,3.0663422042500215
"COC(=O)N1CCC[C@H](C(=O)N(CC2CC2)c2ccccc2)C1
",2.908,0.850754758086,2.6296454474434885
"CC(C)(C)c1csc(C[C@](C)(O)Cc2ccccc2)n1
",3.9768,0.8912573152600001,2.897316208968139
"Cc1nn(C)c2ncc(S(=O)(=O)NCc3nc(-c4cccnc4)no3)cc12
",1.20022,0.549121849835,2.5592510367630954
"O=C(Nc1cnn(-c2ccccc2)c1)[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1
",4.2843,0.664357157108,3.171845094807133
"Cc1ccc(N2C[C@H](C(=O)N3CCC(Oc4nc5c(Cl)cccc5s4)CC3)CC2=O)cc1C
",4.98944,0.502197722306,3.0169863421767253
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O
",3.8538,0.529807934085,2.209167039731195
"Cc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3ccccc23)cc1Cl
",4.19912,0.7245382454699999,2.551201483459943
"CCn1c(N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc(=O)n(C)c1=O
",2.5454,0.838239259797,2.3360012676750705
"C[C@H]1CC[C@@H](C)CN1C(=O)Nc1ccccc1Cl
",3.9923,0.7901595229289999,2.674545163296063
"CC[C@@H](C)[NH+](C)CCNC(=O)Cc1c(C)noc1Cl
",0.60832,0.787200706875,4.430578825625046
"CCc1ccsc1CNC(=O)C[C@@H]1CSCC[NH2+]1
",0.9956,0.859534419039,4.388065242473404
"Cc1cccc(C(=O)N[C@H](C)C(=O)N2CC[C@@H](C)C2)c1
",1.98172,0.920847160177,2.5719421480802023
"Cc1cccc(C(C)C)c1NC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1
",4.06051,0.6837734678899999,2.7229352316088398
"COc1ccccc1N1C(=O)c2ccc(-c3nc4cc([N+](=O)[O-])ccc4o3)cc2C1=O
",4.2122,0.267322714888,2.3153117455604377
"Nc1ccc(-c2nnc(SC[C@H]3CO3)o2)cc1
",1.8097,0.509112523793,2.7989988521319717
"COc1ccc(/C=N/NC(=O)c2nonc2C)cc1OC
",1.1591200000000002,0.6632440853329999,2.2754258890110486
"CC[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc(O)c(OC)c1
",2.4330000000000003,0.857607035018,3.9052501680081533
"Cc1ccsc1/C=N/NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
",3.54122,0.448255790462,2.3859529140165368
"C/[NH+]=C(/NCC1(c2ccc(F)cc2)CCOCC1)N[C@H]1C[C@@H]1C
",0.5279,0.571237467173,3.9787344096862647
"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)N2C[C@@H](C)OC[C@H]2C)n1
",1.6428200000000002,0.8452925193909999,3.7260601356997616
"O=C(CNC(=O)c1ccc(F)cc1O)c1ccc(F)cc1
",2.2831,0.850892193175,1.866209933429518
"C#CCN1C(=O)/C(=N\NC(=O)c2cc(C)[nH]n2)c2cc(Br)ccc21
",1.5945200000000002,0.625806631889,2.8551558809130952
"CC(C)(O)CC[NH+]1C[C@@H]2CC[C@H](C1)O2
",-0.4065,0.673754796756,6.132662902704826
"Cc1ccc(C)c(N(C)Cc2cc(=O)n3nccc3[nH]2)c1
",2.27584,0.8031098555159999,2.8938819515925354
"O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(-n2cnnn2)cc1
",3.4433,0.365950650683,2.5351361372369645
"C[C@H]1CCCC[NH+]1Cc1ccc(NC(=O)c2cccnc2)cc1
",2.2912,0.911638847918,3.738489524055249
"O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2C1
",0.8564,0.705936135609,4.217644403558792
"COc1ccc2ccn(CC(=O)NCc3ccccc3F)c(=O)c2c1
",2.4656,0.7756247386480001,1.9926995568700328
"C[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccc2ccccc2c1
",2.4372,0.844503958232,2.5507354059971004
"Cc1cc(C)n(C[C@@H](C)CNC(=O)NCc2csc(C)n2)n1
",2.40036,0.8582259142030001,2.932784309568916
"CN(C)C(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[NH+](Cc2ccccc2Cl)C1
",3.293,0.6170586293779999,4.12994284424858
"COc1ccc(CN(C)C(=O)c2sc(C)nc2-c2ccccc2)cc1F
",4.53842,0.63314985904,2.1499795421506995
"CCc1ccc([C@@H](CNC(=O)[C@H](C)n2cncn2)[NH+](C)C)cc1
",0.4035,0.794066678393,3.913119683354904
"Cn1cc(C[C@H](O)C(C)(C)[NH+]2CCCC2)cn1
",-0.2192,0.7868295155249999,4.584751322154352
"CC[NH+]1CCC(C[NH2+][C@@H]2CCO[C@]3(CCOC3)C2)CC1
",-0.7973,0.742440445938,6.256091320694475
"CCN(Cc1cccc(NC(=O)N2CCc3ccc(OC)cc3C2)c1)C(C)=O
",3.6538,0.8370399822910001,2.1861608065906086
"CC[C@@H](C)CN(CC)c1[nH+]c(C)cc(C)c1C(N)=S
",2.62414,0.8121247454870001,4.15156616829003
"COC1CC[NH+](C[C@@H]2CSc3ccccc32)CC1
",1.5696,0.898412733971,4.400167263239284
"CCC[C@@H]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)s2)CC1
",3.63842,0.740912600836,3.063583892731982
"O=C(NCC(=O)N1CCCC1)N[C@H](Cn1cncn1)c1ccccc1
",0.941,0.8291863143260001,2.7250428213215017
"CCc1nn(C)cc1CNC(=O)Nc1ccc(OCC(F)(F)F)cc1
",3.2453,0.8215269660760001,2.383789697715104
"CC(C)(CNC(=O)COc1ccc(C(F)(F)F)cc1)c1ccncc1
",3.5732,0.8435350647059999,2.1944485605913577
"CC(=O)N1CCC[C@H](Nc2ccc(C)c(C)c2)C1
",2.72624,0.865626832627,2.3698726507574275
"NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
",1.2939,0.6382826610369999,1.9440773838045509
"Cc1ccc(CN2C[C@]3(CCOC3)CCC2=O)o1
",2.11712,0.8090483429269999,3.613065650670868
"CCN(Cc1cccc(Cl)c1)C(=O)c1cn(Cc2cccs2)nn1
",3.7036,0.654285587455,2.333679626732493
"Cc1ccccc1Nc1nc(-c2cccnc2)cs1
",4.25712,0.739031334522,1.902802240227814
"Cn1cc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cn1
",1.6566,0.890068309367,2.243226115026808
"CC[C@@H](CCCl)CNS(=O)(=O)c1sccc1Br
",3.444,0.74114353364,3.2533382146328247
"C#CCn1/c(=N/C(=O)c2snnc2C)sc2cc(S(N)(=O)=O)ccc21
",0.8844200000000001,0.6726609348199999,2.97899973115992
"Cc1ccc(-c2ccc(CN(Cc3nnc(C)o3)C(C)(C)C)o2)cc1
",4.74714,0.641709378966,2.569775851561257
"CC(=O)/C(=C\c1ccccc1Br)C(=O)c1ccccc1
",4.3044,0.34762225471,2.113587223962867
"Cc1cc([N+](=O)[O-])cnc1N1CCC(c2nncn2C2CC2)CC1
",2.60862,0.630982840329,2.744435518922145
"Cc1cccnc1C[NH+]1CCCC[C@@H]1CCOC(C)C
",2.14252,0.865259731208,4.428868301926356
"O=C1NC(=S)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1
",2.4348,0.687260538843,2.96305040433316
"C[C@@H]1Sc2ccc(Cl)cc2C(=O)/C1=C\N(C)C
",3.4624,0.7114197840909999,3.328158615970617
"O=C(CN(C[C@@H]1CCCO1)C(=O)Cc1ccc(Cl)nc1)N1CCCC1
",1.9075,0.726672227959,2.816946614788306
"CC[NH+](CC)C[C@H]1CCN(C(=O)c2ccc(Br)c(F)c2)C1
",1.975,0.860146679056,3.6926307762321633
"CC(=O)c1ccccc1OCc1ncn(-c2ccccc2)n1
",3.0489,0.670648184694,2.105150039879064
"Cc1n[nH]c2cc(NC(=O)c3cnns3)ccc12
",1.97512,0.740617346014,2.660795899364695
"COc1ccccc1NC(=O)NNC(=O)Cc1cccc2ccccc12
",3.2438,0.6226428120499999,1.880164258694432
"O=C1N/C(=N\c2cccc(O)c2)S/C1=C\c1cccs1
",3.3453,0.8208714901719999,3.037447625630163
"O=C(/C=C/c1cncc(F)c1)N[C@@H]1CCC[NH+](C2CCCCC2)C1
",1.7301,0.831471369053,4.365895640195266
"O=C(Oc1ccc(-n2cnnn2)cc1)[C@H]1SCCc2sccc21
",2.6598,0.535314726699,3.3287464638026942
"COc1cc(OC)c(C(=O)Nc2ccc(-c3ccccc3)cc2)cc1OC
",4.6317,0.6628648392350001,1.6783335542456133
"CCc1ccccc1N1C(=O)C[C@@H](S[C@@H](C)C(=O)[O-])C1=O
",0.7525,0.762959718486,3.506419608748464
"CCOC(=O)C1CCN(C(=O)COC(=O)c2n[nH]c3ccccc23)CC1
",1.5214,0.8201001606460001,2.181195185929358
"COc1ccccc1NCC(=O)Nc1ccc(C)c(C)c1
",3.3626400000000003,0.86805855108,1.6376579620227822
"Cc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)CC2)c1C
",4.47684,0.480941356998,2.34698245292676
"Cc1cc(C)n2c(SCc3ccc(Br)cc3)nnc2n1
",3.79594,0.654518898798,2.2666356334481184
"CCC(=O)Nc1cc(NC(=S)NC(=O)c2ccco2)ccc1C
",3.06332,0.741247680828,2.0463323210507567
"C[C@@H](C(=O)NN)[C@@H](C)Sc1nncn1C
",-0.0783,0.33623252769,3.7876925484157566
"COc1cccc(Cl)c1C(=O)Nc1ccc2c(C)n[nH]c2c1
",3.78562,0.749332080722,2.202306980015541
"CCCNc1ncc(COc2ccc(C)nc2[N+](=O)[O-])s1
",3.15562,0.6152373399409999,2.586361221475196
"COc1ccc([C@@H](C)NC(=O)Nc2cc(Cl)ccc2F)cc1F
",4.5095,0.822426299975,2.3348889977393466
"CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1
",2.4685,0.8884734030879999,2.970900484290274
"O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cc(Cl)cc1Cl
",4.4907,0.586516523924,2.099805707039769
"C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(O)cc1
",3.5181,0.501576437049,2.315812672867791
"N#CC1=C2SC[C@@](O)(c3ccco3)N2C(=O)C[C@@H]1c1ccc(F)cc1
",3.06188,0.884295056996,3.731361272505709
"COc1cc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc(OC)c1OC
",3.9809,0.749522321131,1.8967712273083244
"C#CCOc1ccccc1C[NH+]1CCC(c2nncn2C)CC1
",0.7896,0.84414144413,3.7845574538004714
"CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1CC(C)C
",3.0322,0.557354873586,2.7562420991430496
"COc1cc(OC)c(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl
",4.6059,0.311076328937,2.274576183715917
"Cc1cccn(Cc2c(F)cccc2Br)c1=O
",3.10662,0.823747846207,2.197541540924025
"CCc1nn(C)cc1CN[C@H](C)C[NH+]1CCCCC1
",0.5294,0.802248147387,4.495049450341312
"Cc1n[nH]c(C)c1S(=O)(=O)/N=c1\[nH]c2c(s1)CCCC2
",1.58454,0.889689333283,3.427836949237591
"Cc1nn(CC(=O)N(C)[C@H](C)c2ccccc2)c(C)c1S(=O)(=O)N(C)C
",1.96984,0.7742967701700001,2.7779900854666315
"CCc1ccc(CNC(=O)NNc2cccnn2)s1
",1.9268,0.733884949863,2.6174125798881533
"CC(C)[C@@H](CNC(=O)NCC1(c2ccc(F)cc2)CC1)N1CCOCC1
",2.5133,0.781622139375,2.9151045308782777
"CCCOc1ccc([C@H](O)c2cc(C)cc(F)c2)cc1
",4.00462,0.860878443239,2.40153480037673
"CCOC(=O)/C=C/c1ccc(NC(=O)NC[C@@H](C)C#N)cc1
",2.54408,0.6225381464890001,2.6302776260884606
"Cc1cc(C[C@H](C)[NH2+]C2CCN(Cc3cccnc3)CC2)n[nH]1
",1.27212,0.853810331332,3.779998756637165
"FC(F)(F)c1nc(Nc2ccccc2)c2nc[nH]c2n1
",3.1153,0.74624777705,2.5833481840554047
"Cc1n[nH]c(C)c1CCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C
",2.90004,0.8814167440270001,3.2970181610063776
"CCOC[C@H]1CCCN(C(=O)Nc2c(C)cc(C)cc2C)C1
",3.89226,0.8865623830920001,2.6171918757732016
"CCCn1c(SCCOC)nc2sc3c(c2c1=O)CCC3
",3.0952,0.459387950798,2.4058590050475552
"C[C@H](C(N)=O)S(=O)(=O)c1nnc(-c2ccc(C(C)(C)C)cc2)n1C
",1.4271,0.906317428587,3.066261149634652
"CC(C)[C@H]([NH3+])C(=O)OC(C)(C)C
",0.5946,0.634753213647,3.661155507658761
"NC(=O)CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1
",2.5573,0.8011243441879999,1.9755559383572336
"COc1cc([O-])nc(S[C@H](C)C(=O)Nc2nnc(C(C)C)s2)n1
",1.653,0.620412940268,3.498014272464621
"CN1CCCc2cc(/C=C/C(=O)N3CCc4nn(C)c(=O)cc4C3)ccc21
",1.7608,0.7678939925020001,2.7427431446552037
"CCn1c(C)nnc1SCc1ccc(I)cc1
",3.5033199999999995,0.604511237001,2.174201197225172
"Cc1occc1C(=O)N1CCc2sccc2C1
",2.84802,0.770460837517,2.3652986069582944
"CC1=C2C(=O)N=C(CSCC(=O)Nc3nccs3)N=C2S[C@H]1C
",2.6038,0.8634294686130001,3.9544965717038414
"O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cnc2n(c1=O)CCS2
",1.6486,0.5230279884269999,2.4964772729738343
"O=C([O-])[C@H]1CCCC[NH+]1Cc1ccc([N+](=O)[O-])o1
",-1.1249,0.569899496629,5.023655932526832
"CCCn1ncc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1C
",-0.04398,0.786527972533,3.1776869256864817
"C[C@@H]1CCN(C(=O)[C@@H]2CCCO2)[C@H](C)C1
",1.8124,0.6663623433079999,3.3085964034997764
"Cc1ncsc1CNC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",0.75942,0.749315705688,4.503168441333165
"C[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2N(CC(=O)N(C)C2CCCCC2)C1=O
",4.1072,0.701699859567,2.841509783729496
"CCn1c(C2CC2)nn(C[NH+]2Cc3ccccc3N(C)C[C@@H]2C)c1=S
",2.1922900000000003,0.852728831291,4.361333413041232
"Cc1ccc(SCC(=O)N(CC#N)C2CCCC2)cc1
",3.3819,0.604057019131,2.268066402678887
"O=C(NNS(=O)(=O)/C=C/c1ccccc1)Nc1ccccc1
",2.3134,0.740661039677,2.112538741802142
"Cc1ccc(C(C)(C)C(=O)NCc2cccc(NC(N)=O)c2)cc1
",3.07962,0.77947937125,2.0208432935005085
"CC(C)c1nc(C(=O)N[C@H](C)[C@H]2CCCO2)n[nH]1
",1.2254,0.854298834176,3.585746701757601
"c1ccc2sc(SC[C@@H]3CCCC[NH2+]3)nc2c1
",2.5043,0.863113347825,3.869736168597018
"Cc1c(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
",4.031619999999998,0.649900334802,3.0269052420639344
"COc1ccccc1C(=O)NC(Nc1ccccn1)(C(F)(F)F)C(F)(F)F
",3.753,0.582587545907,2.5089386067273782
"Cc1cc2cc(CNC(=S)Nc3cccc(C(F)(F)F)c3)ccc2n1C
",4.99212,0.603786637519,2.264727566386737
"C[C@@H]1CC(C(=O)NNc2ccccc2F)C[C@@H](C)O1
",2.4724,0.825696163944,3.109530042221989
"Cc1ccc(N2C(=O)NC(=O)[C@@H]([C@H]3NCCc4c3[nH]c3ccccc43)[C@@H]2O)cc1C
",2.6625400000000004,0.525900726182,3.7407009890565455
"Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccccn3)N=N2)C1
",4.096019999999998,0.772615035264,3.5209270759457385
"COc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)cc1C
",2.69814,0.906119756665,2.2324710494944497
"COc1ccc(CN(C(=O)C2[C@H]3CCCC[C@@H]23)c2nccs2)c(OC)c1
",4.1297,0.7358290529870001,3.4780030159177637
"Cc1ccccc1-c1nc(CC(=O)[O-])cs1
",1.4109200000000002,0.8120006245929999,2.4936623215021783
"Cc1cccc(Nc2ncnc(NC[C@@H]3CCCO3)c2[N+](=O)[O-])c1C
",3.3361400000000003,0.601137618051,2.845666116413444
"O=C(CCSc1ccccn1)N1CCCCC[C@H]1c1ccco1
",4.3007,0.735236090391,2.7826032511330108
"Cc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)NC3=C2C(=O)c2ccccc23)cc1
",5.28322,0.605452422802,3.3096731332142384
"COc1ccc(CNC(=O)N(C)Cc2ccccc2F)cc1F
",3.315,0.901816861743,1.9159448210507577
"C[C@@]1(C(=O)Nc2ccccc2OC/C(N)=N/O)CCCO1
",1.3194,0.332079810483,3.0511782428508774
"Cc1ccccc1-n1cc(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cn1
",2.72402,0.939260064085,3.5671979956024917
"C[C@H](C(=O)[O-])N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O
",0.0306,0.814753966821,3.4340786444496034
"COCc1ccc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)o1
",3.3379800000000004,0.8303165194679999,3.2921719325985137
"C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1
",2.5214,0.493106163484,3.105863631322835
"CC(=O)O[C@H](C)c1ccc(OC(F)(F)F)cc1
",3.2093,0.7586463310100001,2.4654896527599157
"Cn1ncc2c(=O)n(CCC(=O)OC(C)(C)C)cnc21
",0.8618,0.790164120992,2.3633234876991303
"O=C(Nc1cc2c(cc1Cl)OCCO2)OCCO
",1.652,0.8829436858040001,2.201856149973816
"C[C@@H]1[C@@H]([NH3+])CCN(C[C@@H]2CCCC[NH+]2C)[C@@H]1C
",-0.6056,0.692791944241,6.00767338679074
"Cc1ccccc1C(=O)N1CCC(C(=O)OCCCn2c(=O)[nH]c3ccccc32)CC1
",3.12372,0.483159134882,2.2268043086153617
"CNC(=O)[C@@H]1CN(c2cnccn2)CCO1
",-0.5722,0.755187208554,2.97578231549846
"CCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc(OC)cc1
",1.5909,0.7783526334190001,2.65533447630798
"C[C@@H](NC(=O)c1cccc2ccnn12)c1cn2ncsc2n1
",1.9295,0.63057393419,3.650604072336885
"CCc1nn(C)c(N2CCC(C(=O)N3CCc4ccccc43)CC2)c1[N+](=O)[O-]
",2.6964,0.595997511466,2.574026629375417
"COc1cccc(CNC(=O)CN2C(=O)CCCc3ccccc32)c1
",2.6809,0.908025004727,1.900764697715104
"CCOCCOc1cccc2c1N[C@@H](c1cccc(OC)c1)[C@H]1CC=C[C@H]21
",4.937,0.533612749533,3.373832201047722
"C[C@@H](NC(=O)CC[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)c1ccc2c(c1)OCCO2
",2.6793,0.688453668143,3.132034531815636
"COc1ccc(/C=C/c2cc[nH]n2)cc1
",2.5887,0.8243662260719999,2.533871230692029
"C[C@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(F)cc3)c3cccc1c32
",4.5789,0.7228747999959999,3.1000139460919263
"CC(C)(C)SCCNC(=O)N[C@H](CO)c1ccc(Cl)c(F)c1
",3.3434,0.678084274349,2.9431990487058552
"COC(=O)N1CCC[C@@H](C(=O)Nc2cc(OC)ccc2F)C1
",2.2512,0.931679990912,2.3817459741338585
"CNC(=O)CC1CCN(C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)CC1
",2.665,0.8084924253650001,2.668659142260836
"CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)NN1CCCCC1
",1.1594,0.89724882463,2.8440421281181507
"Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccc(C#N)cc2)cc1
",3.7405,0.448752320308,3.359465178072327
"O=C(NCc1cccnc1)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
",2.4944,0.6648793824229999,2.095346090703305
"Cn1ncc2c(S[C@@H]3CCN(c4ccccc4F)C3=O)ncnc21
",2.4,0.683684831497,3.0896449050097115
"C[C@H](C(=O)Nc1ccc(SC#N)cc1[N+](=O)[O-])c1ccccc1
",3.91018,0.375675698558,2.7664885169701154
"COc1ccc(C(=O)N(C)C)cc1NCC(=O)NC1(C#N)CCCC1
",1.76148,0.825992866083,2.403152239521125
"O=C(Nc1cc(F)c(F)cc1F)C(=O)c1cnn(-c2ccccc2)c1
",3.111,0.4431493890910001,2.2611549724403783
"CCC(CC)([C@H](O)[C@@H]1CCO[C@]2(CCOC2)C1)[NH+](C)C
",0.6363,0.793476896475,5.557534938219444
"O=C(Cc1ccccn1)[C@H]1CCOC2(CCOCC2)C1
",2.169,0.850743389954,3.616334192771225
"C#CCC1(C(=O)[O-])CC[NH2+]CC1
",-1.8968,0.518832486972,5.477797505463783
"COc1ccc(NC(=O)CNc2cc(C(=O)Nc3ccccc3)ccc2C)cc1Cl
",4.9599199999999986,0.480235995457,1.8503084218784631
"O=C(NCc1cccnc1-n1cncn1)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.2862,0.885674099808,4.589522488537769
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",2.7402,0.618155117078,2.8632361269670863
"CCc1ccc(C[NH+]2CCCC[C@@H]2[C@H]2CNC(=O)C2)o1
",0.9155,0.8722701020479999,4.88084527940522
"Cc1n[nH]c(S[C@@H](C)c2nc(-c3cccs3)no2)n1
",3.07792,0.735506274823,3.4606622242340865
"O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1
",4.7619,0.401874590313,2.3104098417567585
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",3.47712,0.679701818114,2.2136492385612967
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",3.4635199999999995,0.463266535121,3.045393883622573
"CS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CCC2)c1
",4.0147,0.825090541824,2.444627885691318
"CN(C)c1nc(C(=O)NC2CCCCCC2)nc2nn(C)cc12
",1.8819,0.8806076460410001,2.697735512618804
"COc1cc(OC)c(NC(=O)N(C)Cc2nccs2)cc1Cl
",3.4776,0.8841284941750001,2.3058888048538435
"CC[NH+](CC)C(C)(C)C(=O)Cc1ccc(C)c(C)c1
",2.1183400000000003,0.836201783609,3.2933510973706714
"O=C(NCCNc1cnccn1)[C@H]1CC=CCC1
",1.361,0.6144547688650001,2.9277751006848582
"c1cc(C[NH+]2CC[C@@H]3OCCC[C@@H]3C2)c2[nH]ncc2c1
",1.1467,0.8718655884309999,4.6984257833840015
"CCOc1ccccc1NC(=O)CN1CCOCC1
",1.356,0.8815548619589999,1.675675237230811
"CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]([NH3+])CC
",0.8811,0.777239938469,3.4549674147935523
"CCC[C@H](C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1
",4.1933,0.8083797021410001,2.7145527903029354
"O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCC#CCOc1ccccc1F
",2.1066,0.602855846722,3.3920394210120133
"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1cc(C#N)cs1)CC2
",0.32258000000000003,0.891490213668,5.7626253517325985
"CC1CCC(C[NH+]2CCN(C[C@@H]3CCOC3)CC2)CC1
",1.0497,0.8407527912839999,4.201651721591109
"CCOC(=O)/C=C(/CC)[C@H]1C[C@@H]1c1ccccc1
",3.6896,0.566973497433,3.1450394257395016
"Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2ccc(=O)n(C)n2)c1
",1.8529400000000005,0.765782793208,2.3438425405244665
"O=C(c1cc2cc(C3(O)CC[NH+](Cc4ccoc4)CC3)ccc2o1)N1CCC[C@H](c2ccccc2)CC1
",4.5022,0.405686756249,3.9020857600697534
"CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1ccc(OC)cc1
",4.6939,0.6659250613800001,2.641718543246892
"N#Cc1ccc(OCCNC(=O)N[C@H]2CCCC[C@@H]2O)cc1
",1.53978,0.7258385613789999,2.825902237348048
"C[C@H](N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1cncc(F)c1
",2.4246,0.8670817338719999,3.378770479106288
"CC1CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1
",3.5882,0.726627763767,2.282233693725217
"C/C(=N/NC(=O)COc1ccccc1C#N)c1ccc2ccccc2c1
",3.63068,0.552961197462,2.0839057971559694
"C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCOC1
",1.7785799999999998,0.906172088934,3.3159611096233146
"O=C(CC1CCCC1)Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1
",3.1142,0.831108130913,2.4175580727115755
"CC[NH+](CC)[C@H](CNC(=O)c1csnn1)c1ccccc1Cl
",1.5873,0.8121984693459999,3.929919728354253
"O=C(COC1CCCCC1)Nc1ccccc1OC1CCCC1
",4.2958,0.8158445952210001,2.0693911304398966
"CC(C)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccco1
",0.4657,0.754180138946,2.5192470714390005
"COCCC[C@H]1CCCCN1C(=O)c1cc(C)nc2cc(F)ccc12
",4.1036199999999985,0.7381033362170001,2.6850507317980594
"C/[NH+]=C(/NCc1sc(C)nc1C)N[C@@H]1C[C@H]1c1ccccc1F
",1.20074,0.589233138935,4.012378433354907
"COc1cc(NC[C@H](O)CO)c2ncccc2c1
",1.0085,0.746347056359,2.633066913200865
"COc1ccc(-c2nnc(SC[C@@H]3CCCO3)o2)c(OC)c1
",3.0249,0.748983969489,2.7299949377214996
"CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(F)cc2Cl)C1
",0.006999999999999999,0.7946741196539999,3.5126090390549987
"CC[C@]1(C(C)C)NC(=O)N(Cc2cccc(OCC(F)(F)F)c2)C1=O
",3.4843,0.77478382831,3.2057830097366447
"COCCC1(C(=O)Nc2ccc3c(c2)COC3)CCC1
",2.8621,0.8917949915539999,2.5578955524764577
"Cc1ccc(CN(CC(=O)[O-])C(=O)c2cc3c(s2)CCOC3)cc1
",1.52152,0.832402919016,2.8404137994651304
"Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
",2.59492,0.906458400068,1.9630461524063083
"COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(Cl)ccc32)c1
",4.44342,0.407163139344,2.2548619021396146
"Cc1cccc(N2C(=O)CSC23CCN(C(=O)CCl)CC3)c1
",2.63232,0.77575032141,3.105387966567654
"COc1ccc(-c2nc(C/C([O-])=N/c3ncn[nH]3)cs2)cc1
",1.5698,0.57417860288,2.9460356168021424
"Cc1cc(CCNC(=O)/C=C/c2cccs2)on1
",2.41662,0.841916374125,2.4564186804297847
"C[C@H](CCO)CNC(=O)N[C@@H]1CCOc2c(Cl)cccc21
",2.4813,0.7813218083419999,3.1876939105394464
"COC(=O)[C@H](C)[C@H](C)[NH2+][C@@H](C)c1ccc(C)cc1
",1.81702,0.8155988506630001,3.9413677216767855
"CCCS(=O)(=O)[C@H](C)C(=O)Nc1cncc2ccccc12
",2.3866,0.920362021781,2.7574305109801744
"C[C@@H]1CCCC[C@H]1NC(=O)COc1cccc(F)c1F
",3.0385,0.911718522694,2.692771598629651
"C=CCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1[C@H](C)CC
",4.6164,0.748289175426,3.143223461021419
"CO[C@@H]1CCC[C@@H]1[NH2+]Cc1nc(C)c(C)s1
",1.39084,0.8741188082420001,4.52391021265248
"CC(=O)Nc1ccc(/C=N\NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
",4.2171,0.373103522738,2.195182786053841
"CCC[C@@H](C[NH3+])N1CCN(C(=O)N(CC)CC)CC1
",0.4764,0.77930508145,3.4049262747989064
"CC(C)(C)[C@@H]([NH3+])c1nc(-c2cncc(Br)c2)no1
",2.2232,0.924325844845,3.659443457664805
"CCc1ccc(C(=O)/C=C/c2cnc3c(C)cccn23)o1
",3.69422,0.525668505762,2.7257466973552464
"CCCN1CCN(C(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1
",2.4009,0.816373161036,2.7344815557529625
"O=C(CCc1nc2ncccc2[nH]1)Nc1ccc(Br)cn1
",2.6867,0.7576390540610001,2.3412519432568857
"C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)N[C@H]1C[C@H]1C
",3.3944,0.899426714179,2.999359067830632
"CC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccc(F)cc2)cc1
",3.7546,0.556321284395,1.872097838955053
"CCOC(=O)c1cc(C(=O)Nc2cccc(C)c2)cc([N+](=O)[O-])c1
",3.3322199999999995,0.50608162283,1.8668006361578493
"CC(C)CN1C(=O)C2(CCCC2)N[C@H]1c1cn(C)nc1-c1ccncc1
",2.8813,0.91074086504,3.846362450429197
"CN(C)[C@H](CNC(=O)Nc1ccccc1)c1cccs1
",3.1725,0.8750279918799999,2.358567044448449
"Cc1cccc(C(=O)N[C@@H](C)C(=O)NCc2ccc(C[NH+](C)C)cc2)c1
",1.0742200000000002,0.7059488988420001,3.0613729449984053
"CCn1ncc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c1C(=O)Nc1cnn(C)c1C
",0.69202,0.744278909945,3.658907812671528
"FC(F)(F)CN1CC[C@@H](OCCCc2ccccc2)C1
",3.2724,0.7321501184520001,2.5530374897925783
"CS[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)nnn3C)C1
",1.9822,0.943774188359,3.293969516501254
"CC[C@H]([NH2+][C@@H]1CCN(C(C)=O)C1)c1ccc(C)cc1
",1.63032,0.8860630787,3.9544014500594336
"CC(=O)c1ccc(NC(=O)N[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1C
",3.27672,0.822824403335,4.142429272775648
"CNC(=O)[C@H](C)S(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C
",-0.42486,0.843176505948,3.3538080065822893
"O=C(CSc1cccc2cccnc12)N[C@@H]1CCS(=O)(=O)C1
",1.6302,0.8663307492799999,2.757681373161061
"CCOc1ccc(Nc2ccc(F)cc2C(N)=S)cn1
",2.9972,0.820760071824,2.206032553633195
"C[C@H]1C[C@H]1CN(C)c1cccc(F)c1C(=O)[O-]
",1.2814,0.799729426067,3.5639606268370123
"Cc1ccc(/C=C/C(=O)NC(=S)N(C)Cc2ccccc2)cc1
",3.54132,0.6732523812090001,2.0414299504886277
"C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O
",3.2457,0.8391987360330001,2.7446371422799096
"C[C@H](Cl)[C@@H](C)c1ccnn1C
",2.1509,0.6277413999329999,3.664115707553632
"CCCCn1nc(C(=O)O[C@H]2C[C@@H](C)OC2=O)ccc1=O
",0.9042,0.761223981072,3.307258726436582
"C[C@H]1CC[NH+](CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)C[C@@H]1O
",-0.093,0.703095741645,4.48204060263347
"CCc1cccc(C)c1NC(=O)C[NH+]1CCC(C(=O)N2CCOCC2)CC1
",0.64962,0.809962965449,3.2868574303694897
"CCCCNC(=O)NNC(=O)/C=C/c1ccc(C)o1
",1.73172,0.433798617584,2.3395682468626884
"COC(=O)[C@H](NC(=O)c1cnccn1)c1ccc(F)c(F)c1
",1.3989,0.872605837378,2.6809568190266706
"COc1cc(C)ccc1NC(=O)C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1
",2.83612,0.7903762702,2.968723823018294
"Cc1ccc2c(Nc3ccc(C)c(C)c3)c(C(=O)N3CCCC[C@@H]3C)cnc2n1
",5.31326,0.6374489486370001,2.854644540282985
"CCN1CCOC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2
",1.0337,0.846779336055,2.82078550123585
"O=C(CN1CCN(C(=O)c2cc3cccc(Cl)c3o2)CC1)C1CC1
",2.8231,0.8481316820710001,2.3136104057999742
"Cc1cc([N-]S(=O)(=O)Cc2ccc(F)cc2F)cnc1Cl
",3.85682,0.7737798201980001,3.4070695313633426
"COc1cc(OC)cc(C(=O)O[C@H](C)C(N)=O)c1
",0.7344,0.794890871585,2.3229704199881946
"Cc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)c(F)c1
",4.17042,0.8227343689650001,1.829658454292515
"Nc1cc(N)nc(SCC(=O)Nc2ccc(F)c(F)c2)n1
",1.65,0.590164254858,2.2015972013340264
"N#Cc1cc2c(nc1N1CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(Cl)ccc34)CC1)CCCC2
",1.16288,0.630091557928,4.262423508967469
"CCC(CC)n1c(CC(N)=S)nc2ccccc21
",3.2260000000000004,0.82732228213,2.4785871182996058
"C[C@](O)(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccco1
",1.76708,0.7342028575589999,3.1573939168674183
"CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1)c1ccccc1C
",3.42932,0.784945072539,2.3336971396217208
"CN(C)c1cccc(C(=O)Nc2ccc(CC(=O)NC(C)(C)CO)cc2)c1
",2.4345,0.700008342534,2.09394799926006
"O=C(NCCOc1c(Cl)cc(Cl)cc1Cl)[C@H]1CCCO1
",3.3208,0.82288601285,2.6211916685085974
"CCc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccccc2)cc1
",3.54672,0.708156160281,3.1314287642309284
"O=C(CC1CCCCC1)NCC1(NC(=O)CC2CCCCC2)CCOCC1
",3.7088,0.689702258697,2.634361015392063
"C=CCn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc(CC)ccc21
",2.6926,0.712535326249,3.1387016481419963
"C=CCS(=O)(=O)/N=C(\[O-])[C@H](C)c1cccs1
",1.1262,0.457172250391,4.132150294031557
"O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCN(c2ccccc2F)CC1
",4.3311,0.520183312425,2.3513699257019933
"O=C1O/C(=N\c2ccc3c(c2)nc2n3CCCCC2)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]12
",3.7878,0.564975486316,4.919299104899401
"[N-]=[N+]=NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
",2.2978,0.483975532187,3.1391568299071784
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",4.0084,0.670433839998,3.181276998069104
"O=C(NCc1ccc(OCc2cccnc2)cc1)C(=O)Nc1cccc(F)c1
",3.0546,0.637896422611,1.941648570303688
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",0.5531,0.767788457766,4.251898249268914
"C[C@@H](NC(=O)C1[C@H]2CCCC[C@@H]12)c1ccc(F)c(F)c1
",3.5782,0.8778634839659999,3.2526143728237287
"O=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)c1cc(Cl)cc(Cl)c1
",3.7298,0.833983169444,3.177222049904958
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",0.8908,0.518524820796,2.5381737788858376
"CC(C)[C@@H](NCc1cnc(-c2cccnc2)s1)c1ccccc1Cl
",5.3454,0.624492524349,2.858458282936132
"C[C@@H]1CN(S(=O)(=O)CCN/C(N)=[NH+]/C[C@@H]2CCCO2)C[C@@H](C)O1
",-2.4107,0.385385753254,4.380574039812552
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",-0.4162,0.729734416554,4.534200720111478
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",3.9675,0.800988447199,4.2074835409555265
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",2.9528,0.918944629756,3.0127231152330585
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",3.56122,0.672011813732,2.288080849123034
"CS(=O)(=O)CCOCC[NH2+]C1CCCCCCC1
",0.7239,0.710279008888,3.4906154259919147
"CC(C)CC[C@H](C)NC(=O)N1C[C@H]2CCC[NH+]2C[C@@H]1C
",1.2721,0.8097126307960001,4.966946151045505
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",5.4096199999999985,0.402257115783,2.6117148523549703
"N#C[C@H]1CS(=O)(=O)C[C@@H]1O
",-1.0845200000000002,0.515206471354,4.136834890961909
"O=C(NNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccccc1Cl
",4.2542,0.378840887521,2.4041218551147185
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",2.2121,0.8747334713160001,4.22571342274834
"CCOCCO[C@H]1CCN(C(=O)c2cn(C)nc2-c2ccccc2)C1
",2.3547,0.725033292818,2.73031584555754
"CC[NH+](CC)[C@H]1CCN(C(=O)c2csc3nc(-c4ccccc4)cn23)C1
",2.202,0.751356626128,3.7890365603830194
"C[C@@H]1CCCCN1C(=O)CS(=O)(=O)Cc1nc2ccccc2s1
",2.6121,0.845687689859,2.839687340934612
"CC(=O)Nc1ccc(/C(C)=N\N=C2/NC(=O)CS2)cc1
",1.588,0.660592842855,2.8515179931936347
"CCOc1ccc(S(=O)(=O)NCCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1
",1.3895,0.792265989075,2.8311221373603885
"Cc1ccc([C@@H](CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)N2CCOCC2)o1
",1.30722,0.828347749234,3.6441218385944314
"Oc1ccc(OC(F)F)c(F)c1
",2.1327,0.7538978197439999,2.0329444460232224
"COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
",2.65362,0.833909151789,1.889961346066752
"Nn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
",3.4167,0.441151448632,2.0524925952046544
"O=C(COc1cc(Cl)ccc1Cl)N1CCC[C@@H](c2nnc3ccccn23)C1
",3.8211,0.641887944441,2.7895349499171442
"CCOCCNC(=O)Nc1cc(F)ccc1F
",2.1228,0.782334786371,1.863171655490312
"Cn1nccc1CN1CCC2(C1)OCCO2
",0.3689,0.742001811565,3.3725850978225185
"CNc1cc(C(=O)N(C)C[C@H]2Cc3ccccc3CN2C)ccn1
",2.252,0.939167110684,2.924330445045124
"O=C1NCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21
",3.5278,0.919979141492,2.132839486219016
"Cc1c(N)cccc1OCC#N
",1.4796,0.6764224998780001,2.1925541488204257
"COCC[C@H](N[C@H](C)c1nc2ccccc2n1C)c1ccc(Cl)cc1
",4.6551,0.63866355996,2.958418260588049
"C[C@H]1CC[NH2+][C@H]1c1ccccc1C1CC1
",2.2083,0.759097294792,4.143299936608959
"O=C(NC[C@@H](O)c1cccc(OC(F)F)c1)c1[nH]nc2c1CCCC2
",2.3533,0.746252753398,3.138268499945404
"Cc1nc(CCNC(=O)Cn2c(C)cc3ccccc32)cs1
",3.07354,0.777249712927,2.1790112692746693
"C[NH+](CC(=O)Nc1ccccc1Cl)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
",3.3123,0.532878454481,3.3729407474179043
"CC(C)(C)[C@@H]([NH3+])CCc1cc(F)ccc1Br
",3.1774,0.8721594934639999,3.452004293520437
"O=C(NC[C@@H]1CCC[NH+]2CCCC[C@H]12)c1csc(NC2CC2)n1
",1.2946,0.768690668637,4.609825822964099
"CC(C)n1cncc1[C@H](CO)[NH2+]Cc1cccs1
",1.3225,0.8376147739300001,4.177027094196341
"Cc1ccc(C)c(NC(=O)c2cc(C#N)cs2)c1
",3.48892,0.873945702098,2.147586502914992
"CCOc1cc2c(cc1OCC)[C@H](c1ccc(C#N)cc1)[NH2+]CC2
",2.56458,0.917827760082,3.5376362093575384
"CC(=O)N1CCC(NC(=O)COc2cccc(C(F)(F)F)c2)CC1
",2.2113,0.913616820609,2.036336300493515
"COc1ccccc1C(=O)NC[C@@](O)(c1cccs1)C1CC1
",2.7843,0.8559743629979999,2.8826904479572324
"COc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1
",4.7511,0.500015863609,2.6956758798813265
"O=C(NCCn1ncc2c(N3CCOCC3)ncnc21)c1ccc(F)c(F)c1
",1.3711,0.7183979626170001,2.3827049805600997
"Cc1sc2ncn(NC(=O)Cc3ccc(F)cc3)c(=O)c2c1-c1ccccc1
",3.88532,0.5536056133199999,2.3313925446626627
"COc1ccc([C@H](C)Nc2nnnn2-c2ccccc2)c(OC)c1
",2.8526,0.745539527397,2.606040891631784
"O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccnc2cccnc12
",4.4751,0.518979815909,2.1987091135770385
"CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)c1ncc(C)s1
",3.78052,0.861338672472,3.465811497669716
"O=C(C[NH+](CC(=O)N1CCc2ccccc21)C[C@@H]1CCCO1)N1CCCC1
",0.262,0.798248677045,3.888585576454729
"COc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)cc1
",3.23078,0.926639385209,1.791650156194201
"Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC1
",4.59856,0.39758961764,2.3246203841906983
"Cc1c([C@H](C)NC(=O)NCc2ccsc2)oc2ccccc12
",4.3631199999999986,0.7196948945980001,2.7661231314028187
"COc1ccc(-c2cnc(CN[C@@H](C3CCCC3)C(F)(F)F)o2)cc1
",4.5609,0.78965973204,3.0168611326647987
"O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)sc2c1CCCC2
",3.0401,0.7225245980859999,4.5601351616898675
"CCC[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1cnc2ncccn12
",1.8163,0.681493578984,3.8386889224806167
"Cc1c([C@@H](C)NCc2ccc3nonc3c2)cnn1-c1ccccc1
",3.56772,0.589872473778,2.7945694809632293
"CC(C)c1noc(CN2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
",0.4708,0.765811801066,3.626972640489223
"CN(Cc1ccc2c(c1)C[NH+](C)C2)C(=O)CC[C@H]1CCC[NH+](C)C1
",-0.1218,0.7980328110160001,5.1900160951500025
"COC[C@@H](N)C(C)(C)[NH+]1CCCC1
",-0.5826,0.6433960232429999,5.09479688686225
"COc1cc(/C=C/C(=O)O[C@@H](C#N)C2CC2)cc(OC)c1
",2.56238,0.5925869722680001,3.0413936409536504
"COc1cc2c(cc1NC(=O)[C@H](C)NC(N)=O)oc1ccccc12
",2.5899,0.6825985903540001,2.5351735327739
"CC[NH2+][C@H]1CCCCC[C@H]1c1ccc(Cl)cc1F
",3.4787,0.792411895643,3.8487824121648413
"CC(C)CCNc1ncnc(N[C@H](C)c2ccccc2)c1N
",3.6899,0.7066925330670001,2.6206095546569848
"COc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2c2sccc2C)cc1
",2.62472,0.679644355514,3.5818797169867254
"NC(=O)c1ccsc1NC(=O)c1oc2ccccc2c1CSCc1ccccc1
",5.2789,0.409261687747,2.3651753610816666
"N#CCn1ccc(-c2ccccn2)n1
",1.46868,0.7167119702320001,2.4927199853169033
"CC1CCN(C(=O)C(=O)Nc2cc(Br)cn(C)c2=O)CC1
",1.3448,0.780906082399,2.4211796528208342
"Clc1cc(CNc2cccc[nH+]2)cc2c1OCCCO2
",2.9275,0.937178328159,3.379021923161972
"CCC[NH2+][C@H](c1cc(C)c(Br)s1)[C@]1(C)CCCO1
",3.40262,0.8604752785490001,4.9874067017576005
"O=C(/N=C(/[N-]C[C@H]1CCCO1)Nc1cccc(F)c1)c1ccc(F)cc1
",4.1258,0.635129643508,3.429560868075328
"Cc1ccccc1OCC(=O)c1nc(C)c(C(=O)[O-])s1
",1.38514,0.785572110151,2.6803507604264034
"c1c[nH]c(-c2nc(-c3cnccn3)no2)c1
",1.5217,0.704168833682,2.708005206117562
"C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccc2c(c1)CCO2
",3.8064,0.8305199591619999,3.3306242105639363
"OCCOc1cccc(CN2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccccc2F)c1
",1.0771,0.6395534770019999,3.852728568548136
"Cn1ccnc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)c1=O
",2.8293,0.929594633727,3.067506632952443
"CC(C)C[NH+]1CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)C1
",1.4604,0.824091616485,4.654045854594004
"C[C@@H](OC(=O)c1ccccc1C#N)c1nc2ccccc2[nH]1
",3.35258,0.7363914556899999,2.6205253292050164
"O=C1C[C@@H](Cc2ccc(NC(=O)[C@H](O)c3ccccc3)cc2)C(=O)N1
",1.5639,0.7277322403200001,2.868147187998666
"CN(CC1CC[NH2+]CC1)c1nccc(C(F)(F)F)n1
",0.905,0.904898735931,3.7914942265433846
"Cc1cccn2c(=O)c(C(=O)NOCC(C)C)cnc12
",1.3203200000000002,0.8636566417560001,2.53179411706976
"Cc1cccc(C(=O)NCC(=O)N[C@H](c2ccccc2)C(C)C)c1
",3.23832,0.8432596398729999,2.221977665954153
"CCCC[C@@]1(C)[C@H]2SCC(=O)N2CC[NH+]1CC(=O)NN
",-1.2748,0.35457635496,5.079750748418965
"O=C(CN1C(=O)CCC1=O)N1CCN(Cc2cc(-c3ccccc3)[nH]n2)CC1
",0.8699,0.7885910304260001,2.43418874124386
"Cc1cc(CC[NH3+])nc(-c2c(F)ccc([N+](=O)[O-])c2F)n1
",1.42282,0.688158545617,3.2301909888532214
"C[C@H](c1cccnc1)[NH+](C)Cc1ccc(C(=O)N(C)C)cc1
",1.5593,0.917798290976,3.6772867086144863
"CNC(=O)CC1CCN(C(=O)c2cccc(OC)c2OC(F)F)CC1
",2.2849,0.8507641122130001,2.2840151157753064
"COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
",3.7844,0.532095976318,2.0527022855156383
"O=c1c2ccccc2nc(CCc2nc(-c3ccncc3)no2)n1C1CC1
",2.9616,0.539206568471,2.353557510036657
"C[C@H]1C[C@@H](C)C[NH+](CCCNc2ccc3nnc(C(F)(F)F)n3n2)C1
",1.5059,0.804340929942,4.7003923230703055
"C[C@H]1C[C@@H]1C(=O)Oc1ccc2c(c1)CCC(=O)N2
",2.1327,0.643525815971,3.016750086372987
"CC[NH2+][C@@H](CCc1ccc2c(c1)CCO2)C(C)(C)OC
",1.931,0.8317544679719999,3.8282152948822255
"Cc1nc([C@@H](C)NC(=O)c2cn(CCC3CCCCC3)nn2)n[nH]1
",2.16602,0.847216920644,3.112601426748842
"COc1ccc(N2CCCN(C(=O)c3c[nH]c4cccc(F)c34)CC2)cc1
",3.6681,0.747760592258,2.1305265535539966
"Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)cc1[N+](=O)[O-]
",4.74052,0.453671783422,2.7554248116570346
"COC(=O)[C@@]1(Nc2ccc(F)cc2)CCCC1(C)C
",3.3595,0.835537431743,3.1738259789409176
"CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1
",2.6147,0.748347985265,3.5319689406447505
"Cc1cc([C@](C)(O)CNc2ncnc3[nH]cnc23)c(C)o1
",1.88234,0.681469784261,3.610591019904331
"[NH3+][C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]
",-0.1799,0.826977702291,4.080646840610848
"CCCn1cc(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)c(C)n1
",2.75192,0.834716798362,3.0281320691946263
"Cc1ccc(-n2nnnc2SCc2cc(=O)n3ccccc3n2)cc1C
",2.57934,0.516823672584,2.395058412540584
"CCC[NH+](C)CC(=O)N[C@H]1CCCCNC1=O
",-1.304,0.5923211308590001,4.3531961751185175
"CCOc1cc(SC[C@H](O)CO)c(N)cc1F
",1.2519,0.536845359601,2.954902428679647
"CCN(CCO)C(=O)Nc1c(C)cccc1C
",2.14954,0.8441975623289999,1.9765518661214931
"CCN(C/C=C/c1ccco1)C[C@H](C)C#N
",2.77438,0.732476829615,3.2684823154984617
"COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(F)cc3)S2)cc1
",4.8512,0.278503461781,3.2561331474156283
"CC[NH2+]CCC(=O)NC1C(C)(C)C1(C)C
",0.5106,0.6551449445759999,4.028305993297844
"CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)Cc1ccc(F)cc1
",0.5986,0.585344873378,2.779968458168801
"CCCNC(=O)c1nn(-c2ccc(F)cc2)c(OCC)cc1=O
",1.9101,0.887846627147,2.2270852056661408
"O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1nc[nH]n1
",1.6186,0.653285803091,2.741863425991914
"Cc1csc2nc(Cn3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc(=O)n12
",4.20452,0.404544447026,2.6320799354229862
"CC(C)(CNC(=O)c1sc2ccccc2c1N)S(C)(=O)=O
",2.0365,0.903768014445,2.5773609281244774
"C[C@H]1CN(C2CCN(C(=O)C(=O)Nc3ccc(Cl)nc3)CC2)CCO1
",1.3852,0.638721830715,2.9548576657092185
"C[C@@H]1CC[C@@H]([NH2+]CCSc2ccccc2)[C@@H]1C
",2.7767,0.624134770683,4.220771938749916
"CC[C@H]([NH3+])[C@H](c1cnn(C)c1)N(CC)Cc1ccccn1
",1.3988,0.846263007868,3.8580120330948566
"Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1cccc2c(Br)cccc12
",2.53962,0.642339694946,2.304814051819987
"Cc1c(Cl)ccc2c1N(C(=O)CCc1cnn(C)c1)CCC2
",3.2939199999999995,0.855914717757,2.5431077244324136
"CN1C(=O)Cc2cc(-c3csc(CC(=O)NCc4ccccc4)n3)ccc21
",3.1879,0.731905183714,2.2535443050332877
"CCn1c(CCNC(=O)C2=C(C)NC(=O)N[C@H]2C)nc2ccccc21
",1.6902,0.779402623195,2.883871889513584
"O=C(NCCCn1ccnc1)c1cccs1
",1.7647,0.808652963224,2.11456746061838
"CCCCNC(=O)NCc1cccc(OC(F)F)c1
",2.8873,0.7437968754819999,1.904848653248756
"Cc1ccc(C[NH+]2CCC[C@H](C(=O)NCC3CC3)C2)cc1
",1.3161200000000002,0.850610116917,3.9643630500440095
"C[C@@H]1C[C@H](c2ccccc2F)[NH+](CCCSCC#N)C1
",2.43838,0.815882876505,4.776205338039871
"COc1cccc(-c2noc(NC[C@H](O)c3ccccc3Cl)n2)c1
",3.5441,0.694049800858,2.6975138013307816
"CCC[C@H](C)[NH2+]Cc1cccc(NC(=O)N(C)C)c1
",2.0321,0.815176403504,3.539369765923165
"c1cc(CN2CC[C@H](C[NH+]3CCCC3)C2)c2c(c1)OCO2
",0.9159,0.905816606465,4.029863174868011
"CCOC(=O)NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
",3.0779,0.502378086009,2.583669004323987
"CN(C)C(=O)COc1ccccc1C[NH+]1CCC(NC(N)=O)CC1
",-0.6308,0.674027877235,3.462720978502073
"C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(C(=O)c2ccccc2)CC1
",4.0085,0.582125759838,2.5252338768604456
"C=CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]
",0.6074,0.7618799306470001,2.8693754199881965
"COc1ccc(NC(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)c1
",4.87862,0.609824401722,1.747282005794066
"CCCN(CCO)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1
",0.6536,0.769505318618,3.3137392038901634
"COc1ccc(N2C(=O)/C(=C/c3ccc(Br)s3)C([O-])=NC2=S)c(OC)c1
",3.0017,0.521502450313,3.047275643309815
"Cc1ccc2oc(C(=O)N(Cc3ccco3)Cc3sccc3C)cc(=O)c2c1
",4.9069400000000005,0.462609686143,2.524285044662664
"CCn1c(CN2CCc3ccc([N+](=O)[O-])cc3C2)nc2ccccc21
",3.5227,0.527534281596,2.212182005407412
"Cc1ccc(SC2(C(=O)NCC3CC[NH+](C)CC3)CCCC2)cc1
",2.44082,0.857487458134,3.6666047103445334
"CCc1cc(=O)n2nc([C@@H]3CCN(Cc4cccc(C)c4OC)C3)cc2[nH]1
",2.89152,0.748080848815,3.3450312305595786
"COc1ccc(C[C@@H](O)c2cnn(C)c2)cn1
",1.0998,0.869970734165,2.814183114298377
"C[NH2+][C@]1(C(N)=O)CC[C@H](Sc2ncnc3ccccc23)C1
",0.6917,0.828223387669,4.200767665428625
"Cc1ccc(C)c(NC(=O)COC(=O)c2nccc3ccccc23)c1
",3.64714,0.720121189738,1.9419309761549748
"CCc1ccc([C@@H](O)[C@@H]2CCCc3cccnc32)o1
",3.3905,0.8983550324200001,3.4657958556538415
"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2nnnn21
",4.04092,0.311670467901,3.2603781588706697
"CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O
",5.3299,0.411154944447,3.6838294600847874
"O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cc(F)c(F)cc1Cl
",4.5308,0.190943323695,2.4917948360511417
"C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)C1=c2ccccc2=[NH+][C@@H]1C
",-0.119,0.743842206054,3.77830260629254
"COCC1CC[NH+](Cc2cc3cc(C)c(C)cc3o2)CC1
",2.49094,0.934570981232,3.7165543896629383
"COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N2CCCCC2)cc1
",3.2073,0.757517788934,2.2460045367169723
"CCN(Cc1cccc(Cl)c1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",4.4781,0.7397828630500001,2.6092549872519246
"CC(C)(CN1CCCCCCC1=O)C(=O)NN
",0.7952,0.442802392481,2.6104227691315263
"Cc1nnc2ccc(N3CC[C@H](C)C[C@@H]3c3ccco3)nn12
",3.00332,0.7198566885690001,3.4558176906447513
"C[C@H](O)C(C)(C)C[NH+](C)Cc1ccc(Br)cc1
",1.8708,0.857988496427,4.216889857606243
"O=C1[C@@H](Nc2cnn(Cc3ccccc3)c(=O)c2Cl)CCN1c1ccccc1
",3.1624,0.7112874546960001,2.731626854898261
"CC[NH2+][C@H]1CCCC[C@@H](C[C@@H]2CSc3ccccc32)C1
",3.7982,0.8092292662549999,4.447298208416597
"COc1ccc([C@@H](C)[NH2+][C@H](C(N)=O)c2ccc(F)cc2)cc1OC
",1.6939,0.8157993214489999,3.523163632203259
"O=C(NC[C@@H](O)COc1cccc(F)c1)N[C@H]1CCCCNC1=O
",0.5333,0.619482518385,3.018734858036248
"C[C@H](c1ccccc1)N(C)C(=O)c1cnc2nc([O-])[nH]c(=O)c2c1
",1.2249,0.790045413518,3.2573269196854966
"C[C@@](CO)(NC(=O)Nc1cc(F)ccc1F)C1CC1
",2.2473,0.787303334754,2.9648452271135586
"COc1cc(C)c([C@@H](C)NC(=O)[C@H]2SCCc3ccccc32)cc1OC
",4.22002,0.8207268269779999,3.2376300465781345
"Cn1cc[nH+]c1CNc1ccccc1C(=O)C1CCCC1
",2.8242,0.8524787256990001,3.2329828385910604
"COc1ccc(NC(C)=O)cc1NC(=O)c1cc(-c2cccs2)nc2ccccc12
",5.1826,0.450885320695,2.0554561436505345
"C[C@@H]1CCCC[C@H]1NC(=O)NCCc1ccc(F)cc1
",3.2461,0.8578847172499999,2.542045629861578
"Cn1cc([C@H](CNC(=O)N[C@H]2CCCc3ccc(F)cc32)[NH+](C)C)cn1
",1.1216,0.758008607524,4.001645641941676
"C=C[C@@H](CC(=O)Nc1ccccc1-n1cnnn1)c1ccccc1
",2.9607,0.7022568160279999,2.8350255452390467
"Cn1cc(CNC(=O)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cn1
",3.1207,0.653060065813,2.1116480397601003
"C[C@]([NH3+])(c1ccc(F)cc1)[C@H]1CCO[C@]2(CCSC2)C1
",2.5851,0.908249547289,4.8482250081495115
"C[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
",4.7114,0.847534579055,2.8232599103179634
"CCNC(=O)NC(=O)C[NH+](C)CCOc1ccccc1
",-0.5742,0.651734807763,3.468618316860248
"CCCCN(C)S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nc(-c2cccnc2)no1
",2.6778,0.7002786145219999,3.744013494193688
"Cc1ccc(C(F)(F)F)cc1-n1c(C)n[nH]c1=S
",3.5655300000000003,0.786339632102,2.469357733684223
"C[C@@H]1C[NH+](CCC(=O)N(C)CCC#N)CCN1CC(F)(F)F
",-0.10012,0.766155658025,4.715431274412676
"Cc1ccccc1NC(=S)NC(=O)c1ccc(F)cc1
",3.26092,0.8197518832590001,1.6067537074793508
"O=C(/C=C/c1ccco1)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1ccccc1F
",0.8776,0.6983303049259999,4.3212822914929685
"CN(CCC#N)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
",3.98198,0.687714999611,2.6691918051966645
"Cc1nc(ON)cc2n[nH]c(=O)n12
",-1.02148,0.576331184333,3.3512051346242107
"CN(Cc1ccccc1F)C(=O)C[NH+]1CCCN(CC(F)F)CC1
",0.6398,0.8353329976980001,3.9414137164708007
"CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)c2nnc3ccccn23)cc1
",1.9005,0.656739369839,2.6697570926075525
"COc1ccccc1N1C[C@@H](C(=O)N2CCCc3cc(C)ccc32)CC1=O
",3.33592,0.8240005495999999,2.608912149640497
"COc1cccc(C(=O)N2CCC[C@H]([NH+](C)CCc3ccccc3)C2)c1O
",1.7628,0.8219666734219999,3.640080666175136
"Cc1cc(C)n(CCOC(=O)C2C[C@H](C)O[C@@H](C)C2)n1
",2.24674,0.7956258369499999,3.2806436865417394
"CC[NH+](CC)CCNC(=O)C(=O)Nc1ccc2ccccc2c1
",0.8192,0.702497664112,2.9612640333288636
"O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)NC1CCCCC1
",3.4808,0.641326579764,2.5523966835886807
"O=C(NCc1ccc(Cl)nc1)c1c[nH]nc1-c1ccccc1
",3.0551,0.718939801078,2.3955211937252177
"O=C1CCC(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)=NN1
",-1.0278,0.734522080907,3.6994163093768297
"CCCCCCN1C(=S)NC(=O)[C@@H]([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)[C@@H]1O
",-1.4868,0.365639264415,4.9534802429740745
"Cc1cc(C)n2nc(C)c(C(=O)N[C@@H](C)Cc3cccs3)c2n1
",3.07706,0.790852768423,2.9300310650470376
"Cc1ncsc1CN1CCO[C@H](c2cccc(O)c2)C1
",2.73062,0.939145568479,2.9415854445601344
"C[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H]1CCSc2ccc(F)cc21
",4.5997,0.822068565475,2.965832369348464
"CCO[C@@H](CCNC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1)C(C)C
",3.4989,0.781297748381,3.3719435344601183
"NC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O
",1.179,0.693808017631,3.329179876956092
"O=C(c1cccc(OC[C@H]2CCCN(C(=O)c3ccsc3)C2)c1)N1CCCC1
",3.9153,0.741625724746,2.649086037720858
"CC[C@@H](C)CN(CC)C(=O)CC1CCC(C[NH3+])CC1
",2.3194,0.758407415297,3.474947872432041
"COc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1
",4.2277,0.51814342855,2.1954342243121268
"Cc1cc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)n2nc(-c3ccc(F)cc3)cc2n1
",5.03002,0.419615674878,2.4303476544324347
"Cc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2F)nc1
",5.1478199999999985,0.395147192773,2.8787070584086814
"CCCCCNC(=O)C[C@@H]1CSc2nc(C(C)(C)C)cc(=O)n21
",2.8841,0.635171815433,3.130234052684401
"Cn1cc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)cn1
",1.6582,0.7692940880679999,2.1696328039900177
"CC1=C(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)[C@@H](C)NC(=O)N1
",0.5007,0.6429159490349999,3.164322671126337
"CS(=O)(=O)Cc1nc(CN2CCCN(CC(F)F)CC2)cs1
",1.4605,0.7827601884759999,2.608799523643251
"COC(=O)N[C@@H](C(=O)NC[C@@](C)(O)c1ccsc1)C(C)C
",1.4524,0.7489325065219999,3.314084863230823
"C#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cccc(C)c1
",3.53342,0.485112276027,2.247899536287443
"Cc1ccsc1C(=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1
",3.83222,0.6373007746079999,3.1512394395969974
"C/C=C/C[NH+](CC1CC[NH2+]CC1)C1CC1
",-0.4168,0.5971352637590001,6.071511323891432
"O=C(C[n+]1cc(O)on1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
",1.8173,0.8393399946089999,3.3025131369984937
"CC(C)(C)C1CCC(C[NH3+])([C@@H](O)[C@H]2CCCOC2)CC1
",2.2385,0.8368560992020001,4.286727882345937
"CCOC(=O)C[C@@H](C)CNC(=O)N[C@H]1c2ccccc2C[C@@H]1O
",1.5332,0.7002949442749999,3.275449760966397
"COc1ccc(CNC(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1
",4.565,0.7616875155539999,2.403090098844558
"COC[C@H](C)NC(=O)CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
",2.1514,0.8080879653949999,4.115788025457063
"O=C(Nc1cccc(N2CCCCC2)c1)C(=O)N1C[C@H]2CC=CC[C@@H]2C1
",3.04,0.649351292098,3.196710943367
"O=C(Cn1ccc2ncccc2c1=O)N[C@@H](C(=O)NCc1ccco1)c1ccccc1
",2.1634,0.48186669935,2.753242159137141
"O=C(COc1ccc(Cl)c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
",2.8307,0.476158624141,2.8724320231566547
"C[NH2+]C[C@@H]1CCN(C(=O)N2CCC[C@H](C)C2)C1
",0.3534,0.76002695308,3.9150556268370114
"CCc1sc([C@@H](C)N[C@H]2CC[NH+](C)C2)cc1C
",1.55652,0.839966026846,5.018595800602349
"O=C(NC[C@@H](O)c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
",0.9243,0.8777674899079999,2.981612078150132
"CC(C)[C@@H]1Nc2ccc(Br)cc2NC1=O
",2.8377,0.816888425496,2.905883469272995
"CCCOc1cccc(NC(=O)NC[C@H](O)CO)c1
",0.9501,0.601027928559,2.360243161033136
"C/[NH+]=C(/NCc1ncccc1C)N[C@@H](C)c1ccccc1
",0.8968200000000001,0.5858070488480001,3.2783143836592203
"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C)ccc3C)C2)cc1
",3.35144,0.816637332847,2.35023014220924
"COc1ccc(C(=O)N2CCCC[C@H]2c2cn[nH]c2)c(O)c1
",2.4913,0.911733628925,2.8532528017324896
"COc1cccc(Nc2nc(C)c(C(=O)Nc3ccccc3)s2)c1
",4.45602,0.6892795114200001,1.8529692588395168
"C[C@@H]([NH2+]CCN(C)C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
",1.7451,0.765277198712,3.7303519348022838
"C[NH+](C)C(C)(C)[C@@H](O)CC[C@@H]1CCCO1
",0.2296,0.7065628771570001,4.3867913945696015
"CC(=O)c1ccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)cc1
",2.8835,0.478908916694,2.392191385153218
"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccn(C)c1=O
",1.8078,0.511014188068,2.7551417449920934
"COC(=O)c1ccc(C)c(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
",2.92372,0.8644617412860001,2.863834325260136
"COC[C@@H]1CCCN1C(=O)Nc1cnccc1C
",2.03272,0.8956860990809999,2.6774967774542593
"Cc1ccc(NC(=O)N(C)Cc2[nH+]ccn2C)cc1C
",2.11994,0.918198047399,3.2543518793075217
"O=C1C[C@H]2C=CC[C@H]2[C@@H](CI)O1
",1.9292,0.318769382579,4.383972590124381
"Cc1ccc(NC(=O)N(C)Cc2[nH+]ccn2C)cc1F
",1.95062,0.920810046869,3.306436075111717
"CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1
",-0.20172,0.820166227907,3.4541641048482763
"CN(C)C(=O)c1ccc(N2CCC[C@H]2CCCO)nn1
",0.9197,0.880015953005,2.951808152025082
"Cc1noc(C)c1CSc1ccc([N+](=O)[O-])c2cccnc12
",4.04014,0.395482522884,2.4906375011073525
"CCc1csc(CNC(=O)c2ccc(-c3nc[nH]n3)cc2)n1
",2.4206,0.757490572921,2.696419751417526
"CC(C)N1C[C@@H](C(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1=O
",2.4245,0.784009994626,3.2488208183334684
"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1ccc2ncccc2c1
",4.5914,0.6658756881610001,2.4379496758143557
"CC/C(=C\c1ccc([C@H]2C[C@H]2C)o1)CO
",3.1887,0.8083206972310001,3.5566068260893022
"CCCN1CCO[C@H]([C@H]([NH2+]C)c2occc2Br)C1
",1.3872,0.901472080335,4.362439425739502
"O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)NCCOc1ccccc1
",4.3607,0.291561386801,2.063668943705265
"O=C(Cc1ccc(O)cc1)N1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
",-0.3197,0.721640209478,4.24820486692134
"Cc1ccc(-c2c(C)nn3c(N4CCN(c5cccc[nH+]5)CC4)cc(C)nc23)cc1
",3.46226,0.518019299984,3.1900496295551672
"CC(C)(CNC(=O)N[C@@H]1CCC[C@@H]1C(N)=O)c1cccc(Cl)c1
",2.5708,0.7693649722849999,3.1125845872010585
"Cc1ccc([C@H](C)[NH2+][C@@H](C)CC(C)C)s1
",3.11552,0.783994157007,4.249880625338834
"COc1ccc(OC)c(CN(C)C(=O)Nc2ccc(F)cc2F)c1
",3.6459,0.882847224886,1.952095041752255
"CCc1c(N)nnn1CC[NH+]1CCCCC1
",-0.5085,0.7527933281,4.476925732873415
"COc1cccc(C(=O)N2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)CC2)c1
",-0.33,0.8072957916050001,2.1393521448904256
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)COc1ccccc1[N+](=O)[O-]
",2.1696,0.599481212595,3.4430660411215035
"CN1C(=O)[C@]2(CCN(C(=O)CCc3ccccc3)C2)c2ccccc21
",2.7659,0.8610211603200001,3.072416993399975
"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1
",2.1859,0.721582153488,3.586079089659118
"CCn1cnnc1C1CCN(C(=O)c2cc([N+](=O)[O-])c(C)s2)CC1
",2.59592,0.622811716208,2.710438774139272
"CCC[NH+](C1C[C@@H]2CC[C@H](C1)[NH2+]2)[C@@H](C)C1(C)CC1
",0.7267,0.73204327252,7.04304443305803
"CC[C@H](C)Oc1ccc(C[NH2+]C(C)C)cc1
",2.3357,0.786120706323,3.47298196584811
"CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)c1
",3.6504,0.7459167857860001,2.4142591697436817
"Cn1ncc2c(=O)n(Cc3ccc(NN)nc3)nnc21
",-0.7461,0.497213792739,2.6162072933671467
"C[C@H]1CCCC[C@@H]1OCCN1CCOC[C@@H]1C#N
",1.80608,0.7705568048739999,3.7645026329193882
"O=c1c2ccccc2nc(N/N=C/c2ccc(Cl)o2)n1-c1ccccc1
",4.0781,0.4210295094780001,2.3624890036337014
"C[C@@H]1CN(C(=O)c2c(F)cc(F)cc2F)CC[C@@H]1[NH3+]
",1.1964,0.830875580395,3.6984838030006113
"CC(C)CC[C@@H](C)NC(=O)C1=NN(C)C(=O)CC1
",1.5355,0.815001130469,2.9231983046035808
"COC(=O)c1cc(NC(=O)c2cccc3c2OCCO3)c(F)cc1F
",2.7749,0.857825238314,2.233508159253565
"C[C@@H](C[C@H](O)c1ccco1)NS(=O)(=O)Cc1ccccc1
",2.2112,0.8238700322920001,3.0363624894181958
"O=C(N[C@H](C(=O)[O-])c1ccccc1F)c1ccc(C[NH+]2CCCCC2)cc1
",0.6155,0.797359434384,3.915415446343793
"COc1cc(Br)c(CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1OC
",4.0719,0.574885615336,2.6978299924077263
"CC(C)CNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
",3.8449,0.726612725782,2.854858640530047
"CN(C(=O)CCCCCc1cccs1)c1cccc(C#N)c1
",4.385680000000002,0.681645547747,2.2506684121318123
"CCC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@H](SC[C@@H](C)CO)C1
",2.319,0.784842014111,4.4526501700453744
"Cn1cc[nH+]c1-c1ccc(N2CCC[C@H](OCc3cccnc3)C2)nn1
",1.8768,0.706296346855,3.759699593350051
"Cc1cncc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c1
",3.15922,0.933806248813,1.996427884861946
"O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
",2.7929,0.555670758227,2.510394540367196
"Cc1ccc(-c2nc(C[NH2+][C@H](C)c3nnc4ccccn34)co2)cc1
",2.51732,0.607689921307,3.5707583113109647
"CC(C)NC(=O)CNC(=O)COc1cc(Cl)ccc1Cl
",2.013,0.8469845446250001,1.892700410776051
"COC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)c(C(=O)OC)c1C
",2.94802,0.800390155891,2.091724654298826
"CC(C)COc1cncc(N2C[C@H]3CC[C@@H]2C3)n1
",2.5001,0.8181309386579999,4.11351067574814
"C[C@H]1CCCC[C@H]1NC(=O)NC(=O)C[NH+](CCO)Cc1ccccc1
",0.4683,0.5899480182329999,4.07709291431005
"Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2N)cc1
",2.40372,0.479393448033,2.070358928484336
"C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1
",3.2908,0.7485371832459999,2.665247519765684
"CCOC(=O)[C@H]1CC=CCC1
",1.9058,0.451017365661,2.7131684196235355
"CCc1ccccc1CNC(=O)CNC(=O)NCc1ccc(F)cc1
",2.5037,0.721978872657,1.8747654290260485
"CNC(=O)c1ccc(OC)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
",3.40524,0.660011141469,2.0228410279252
"CCC1(CNC(=O)N2CCN(c3ccc(C(N)=O)cc3)CC2)CC1
",1.8073,0.870061601687,2.2518913573769304
"O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12
",5.90839,0.512567169993,2.5428045860827826
"CC(=O)N1CSC[C@@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1
",0.459,0.823255428102,3.3828255301290984
"CCCN(CCC)c1ccc([C@H](C)[NH2+]C)c(O)c1
",2.2728,0.7817832096870001,3.631920694713472
"Cc1ccc(CS(=O)(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1
",2.06012,0.929381416274,2.9805497005277526
"CNS(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](C)Cn2ccnc2)c1
",0.91812,0.8324199822589999,2.7277131735635223
"CCN(C)[C@@H](C(=O)OC)c1ccccc1F
",1.9915,0.737671043328,2.6200987734591035
"Cc1cccc(OC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)c1C
",2.9346400000000004,0.35573048444,3.5421486743355226
"Cc1cccc(C)c1NC(=O)C1(NC(=O)[C@H]2C=CN=N2)CCCCC1
",3.4091400000000003,0.862522585402,3.5128771673343535
"COc1ncccc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
",3.1066,0.790934065521,2.219187781365584
"CC[C@@H](C)NC(=O)[C@H](C)Oc1cccc(C[NH2+]C)c1
",1.0618,0.784858733745,3.5567239352665343
"CCNS(=O)(=O)[C@H]1CC[NH+](Cc2ccc(C(C)C)cc2)C1
",0.9065,0.83262747828,4.297526100441888
"CCNC(=O)CCS(=O)(=O)c1cc(Br)ccc1OC
",1.7576,0.85494522551,2.083365685605965
"C[NH2+][C@H](Cc1ccccn1)c1cc(C(F)(F)F)ccc1F
",2.7165,0.8602394961799998,3.455305312041183
"COc1ccc(F)c([C@H]2N[C@@H](C[NH+]3CCCC[C@@H]3[C@@H]3[NH+]=c4ccc(F)cc4=[NH+]3)[C@H](C)O2)c1
",-2.7734,0.423045947878,5.992660868034406
"Cc1c(C(=O)N2CCCCC[C@@H]2c2cccn2C)[nH]c2c1C(=O)CC(C)(C)C2
",4.57422,0.791528618283,3.2540076570021395
"CCc1noc(C[S@@](=O)[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)n1
",2.86972,0.854095811973,3.3070307410472117
"CCCC[C@@H](CC)C(=O)N[C@H](C)c1cccc(C#N)c1
",3.951880000000001,0.7887752846770001,2.8066973928354457
"COC(=O)[C@@]1(C(C)C)O[C@]12CCO[C@H](C)C2
",1.5221,0.535899302546,4.804634790074208
"COc1ccccc1[C@H]([C@H]([O-])C(=O)c1c[nH]c2ccccc12)N1CCC([NH+]2CCCCC2)CC1
",2.3626,0.530580560153,4.3565671653915
"COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)NC(C)(C)C
",3.8754,0.776831372511,2.0008814125405845
"Cc1cccc(NC(=O)CNC(=O)c2cc(C)nn2C)c1
",1.40544,0.90115251244,1.9456414984162544
"COc1ccc2c(CC(=O)Oc3ccc4oc5ccccc5c4c3)coc2c1
",5.4889,0.29947504249,2.2648694583587226
"C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1
",3.70562,0.497762707632,1.849604054500748
"O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccc2c(c1)OCO2
",4.7771,0.30798102749,2.158886966493352
"CN1/C(=C\C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)C(C)(C)c2ccccc21
",3.9876,0.559404609093,3.0686570912638373
"N#Cc1cccc(NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)n1
",0.58348,0.769797560015,4.4255417816322975
"CCOc1ccccc1NC(=O)NC[C@](C)(O)c1ccc2c(c1)OCO2
",2.8432,0.7336026612180001,2.697060211110669
"C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)C(=O)NCCCn2cccn2)cc1
",2.0427,0.5785793696670001,2.692949456759397
"Cc1nnc(S[C@@H](C)C(=O)N2CCc3sccc3C2)n(N)c1=O
",0.78752,0.659533528033,3.1053060650470385
"CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc2c1=O
",3.3163,0.492097702333,2.750233533772251
"CC1(C)Cc2cccc(OCc3nccc(N)n3)c2O1
",2.3513,0.928411834464,2.58003482373152
"Cc1nn(C)c(C)c1/C=C/C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
",4.2979400000000005,0.6231801926,2.15067609383501
"C[C@@H](Cc1ccccc1F)C(=O)Nc1cnn(CC[NH+](C)C)c1
",0.984,0.8108033693600001,3.5384526996624226
"COc1cccc2cc(C(=O)Nc3ccc4c(C(C)C)cc(=O)[nH]c4c3)c(=O)oc12
",4.0188,0.48255682843,2.4002800766942336
"C[NH2+]C[C@@H]1CCCO[C@@H]1C(C)(C)C
",1.0209,0.6939163643780001,4.602941707093193
"CC(=O)N1CCC(CCC(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C)CC1
",3.2047,0.788948232533,3.348926506528527
"O=C(NCCc1ccc(F)cc1)NCc1cn2ccsc2n1
",2.5768,0.7576843176279999,2.264564703340604
"CCNc1cncc(-c2ccc(Cl)cc2F)n1
",3.3679,0.891602590671,2.2308665818405564
"C/C(=C/c1ccccc1)C[NH+]1CCN(CC(=O)NC2CCCCC2)CC1
",1.7393,0.8208310888160001,3.2227760481681145
"CC1=c2cc(C)cc(C)c2=[NH+][C@H]1C(=O)NC[C@@H]1CC(Cc2ccc(F)cc2)=NO1
",0.19934,0.7801563723459999,4.181161518112427
"O=C(Cn1cnc2ccccc2c1=O)Nc1cc([N+](=O)[O-])ccc1F
",2.0825,0.579318921267,2.0054600273854337
"CCN(CC)c1ccc2cc(C(=O)/C=C/c3cccc(O)c3)c(=O)oc2c1
",4.2409,0.386655403265,2.450875354550572
"COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2c1
",2.2567,0.451503684432,2.9926447598886856
"O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)Nc1ccccc1Oc1ccccc1
",3.4082,0.426991182627,2.2285021080468117
"CC[C@H](C)N1C(N)=[NH+]C[C@@]1(C)CCC(C)C
",0.6907,0.736988264701,4.720174608256876
"CCC[NH+]1Cc2cccc(N[C@H](C)C(=O)NC(=O)Nc3ccccc3)c2C1
",2.1438,0.634253899075,3.874122024816496
"O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)c1c[nH]c2ccccc12
",3.4816,0.568026356674,2.309360192607251
"C[C@H]1C[NH+]=C(N2CCN(S(=O)(=O)c3cccs3)CC2)S1
",-0.3737,0.832068489251,3.877137894650877
"CC[NH2+][C@H](c1ccc(Cl)cn1)c1cc(C)c(C)cc1C
",3.33296,0.902333441739,3.636154530646461
"CN1C(=O)[C@](O)(C/C([O-])=C2/CCc3ccccc3C2=O)c2cc(Cl)ccc21
",2.3376,0.638948929467,3.416654878911226
"Cc1ccc(N2C[C@H](C(=O)NCCC(C)C)CC2=O)cc1C
",2.8186400000000003,0.902952974429,2.447451043490732
"CC(C)[NH+](Cc1cnc2ncccn12)C[C@@H](C)O
",-0.0966,0.801974537457,4.662443009449909
"O=C1CN(C(=O)[C@H]2COc3ccc(F)cc3C2)c2ccccc2N1
",2.3621,0.875845164792,2.82131246353814
"O=C(CCc1ccco1)Nc1ncn(CC(=O)N2CCCCCC2)n1
",1.845,0.8678973265180001,2.3712908568299618
"CC[NH2+][C@H](CC)c1nnc([C@]2(C)CCCO2)s1
",1.5981,0.878001349642,5.019277742221627
"O=C(c1ccc2c(c1)CC(=O)N2Cc1ccccc1)N1CCCCCC1
",3.7921,0.8210587329019999,1.9739203801519185
"C[C@H](C(=O)Nc1ccnc2ccnn12)c1ccc2ccccc2c1
",3.6247,0.61155841833,2.7652706001841025
"CCc1cnc(NC(=O)[C@H]2SCCc3sccc32)s1
",3.7361,0.911905545076,3.4600957906676517
"C[C@@H](NC(=O)COc1cccnc1Br)C1CC1
",2.1376,0.8505921332269999,2.693752631483319
"C[C@H](C(=O)N(C)Cc1cc(Br)cs1)n1cccn1
",2.9267,0.857849639658,3.0794741892189665
"O=c1c2cc(-c3cccs3)nn2ccn1Cc1noc(CCl)n1
",2.3946,0.529784932776,2.8936256512746383
"COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)[C@H]1C[C@](C)(OC)C1(C)C
",1.2602,0.5660848510809999,4.342101183141844
"C=CCn1c(SCC#N)nc2sc(-c3ccccc3)cc2c1=O
",3.92668,0.387946436507,2.501195717029777
"CC[C@H]1CN(C(=O)NCc2ccc(F)cc2CSC)C[C@@H](C)O1
",3.3976,0.875423655493,3.3156581448933657
"C[C@H]1CCC[NH+](Cc2ccc(CNC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)cc2)C1
",1.2448,0.618564636021,4.24677768981369
"CCCc1noc(CS[C@@H](C)C(=O)Nc2ccc(C)cc2C)n1
",3.89934,0.804714168909,2.702878420816271
"O=C(c1ccccc1)N1CCC(CN2C(=O)CNC2=O)CC1
",1.0906,0.860974193575,2.151031049494449
"C[C@H](N[C@H]1CC[NH+](Cc2ccccc2)C1)c1nnc2ccccn12
",1.2373,0.751692994098,4.274276648970663
"COCCCN1C(=O)S/C(=C\c2sccc2C)C1=O
",3.12932,0.6103965217230001,2.4586294950484646
"COC(=O)C1CCN(C(=O)COc2ncnc3sc(C)c(C)c23)CC1
",2.0985400000000003,0.777112090804,2.410914972440379
"CSc1ccc(CN(C)C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1
",4.4209,0.709315820448,2.0041226401485925
"O=C(C1CCOCC1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1
",3.153,0.808297855896,2.865717346351253
"O=C(CSc1ccc(F)c(F)c1)Nc1sccc1C(=O)[O-]
",2.1206,0.857045543554,2.633869349875141
"O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)NC1CCCC1
",2.8955,0.618388794961,2.4835272027823208
"CC[NH2+]Cc1c[nH]nc1-c1ccccc1OC
",1.1686,0.822886564834,3.4857548079002107
"CC[NH+](CC)C[C@H](O)c1ccc(S(C)(=O)=O)cc1
",0.0482,0.790467642785,3.757656958449736
"C[C@H]1CCC[C@](CNC(=O)NCCN2C(=O)CCC2=O)([NH+](C)C)C1
",-0.472,0.594430837171,4.1949916042312285
"Cc1occc1C(=O)N1CCN(Cc2cccs2)CC1
",2.60752,0.869150668011,2.1274067768237988
"CC(C)C[C@H]1CCCN1C(=O)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
",1.5466,0.833630443867,3.11824257121892
"CCCN1C(=O)S[C@H](Nc2ccccc2)C1=O
",2.53,0.8903217518709999,2.7165533066060696
"CC(C)NC(=O)CC[NH+]1CCc2ccccc2C1
",0.5423,0.815585487184,3.901990895101319
"O=C(OCCCc1cccnc1)[C@H]1COc2ccccc2C1
",2.8087,0.624709290796,2.5836510434907307
"Cc1ccc(CNC(=O)[C@H]2C=C(c3ccccn3)N=N2)cc1
",2.88172,0.933751049773,3.112799985798423
"Oc1ccc(-c2cccc(F)c2F)cc1
",3.3374,0.744330038355,1.651606745177542
"C[C@@H](SCc1nc2ccccc2s1)C(=O)NC1CCCC1
",3.9768,0.8744421334450001,2.6393489612128143
"C[C@H]1CCCN(C(=O)C2CC[NH+]([C@@H](C)c3ccc(OC(F)(F)F)cc3)CC2)C1
",3.1996,0.8312367636460001,4.012248216878053
"COc1ccc(Cl)cc1CCNC(=O)NCCc1cccnc1
",2.8280000000000003,0.813044097726,1.9623558568899175
"CCOc1ccc([C@H](C)Nc2nnnn2-c2ccccc2)cc1
",3.2341,0.745120663158,2.4852159782215497
"Cc1cn2c(=O)cc(COc3ccccc3NC(=O)C(C)(C)C)nc2s1
",3.62802,0.7404087635169999,2.4583833356175067
"CCc1ccc([C@@H](O)[C@H](C)CC)o1
",2.9215,0.7695243470800001,3.301189619181105
"O=C(c1cccnc1-n1cncn1)N1CC[NH+](CC2CC2)CC1
",-0.5870000000000001,0.853379082774,3.6216667534560383
"Cc1cc(S(=O)(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)cc([N+](=O)[O-])c1F
",3.09742,0.579138859146,3.4484818492610323
"CCn1nc(C)c(CCNC(=O)Nc2ccc(Br)cc2)c1C
",3.64654,0.827532704114,2.058630545080831
"C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)c2ccccc21
",1.6554,0.826618577034,3.4336327141271843
"O[C@@H]1CN(Cc2ccc(OC3CCCC3)cc2)CC[C@H]1[NH+]1CCCCCC1
",2.4021,0.832495541177,3.991662699142169
"C[C@H](NC(=O)NCc1cccnc1-n1cncn1)[C@H](C)c1ccccc1
",2.6537,0.713058641483,3.117092765229348
"Cc1cnc(C)c(N2CC[NH+](Cc3nc(-c4ccc(C)o4)oc3C)CC2)n1
",1.86338,0.7627944780339999,3.755939947852008
"CCOc1cc(Cl)ccc1C[NH2+][C@H](C)CC1CCOCC1
",3.0073,0.830905071292,3.5818428451976816
"COc1ccc(C(=O)/C(C#N)=c2/s/c(=C\c3cc(Cl)c4c(c3)OCO4)c(=O)n2C)cc1
",2.22348,0.562845884973,2.8307811571832997
"COc1cc(C)ccc1OCC(=O)NC[C@@]1(C)CCCO1
",2.06772,0.8759357412630001,2.7449975388091548
"O=C(c1cc(F)ccc1Br)N1CCC(c2nc3ccccc3s2)CC1
",5.2177,0.549783693876,2.152216620792027
"[NH3+][C@@H]1C=C[C@@H](C(=O)N2CCC[C@H]2CCCO)C1
",-0.0635,0.6949555879539999,4.414012146756196
"O=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1CC=CCC1
",2.8448,0.869703507587,2.662023118150536
"COC(=O)c1cccc(NC(=O)C[C@H](NC(C)=O)c2ccc(C)cc2)c1
",2.98762,0.77334747956,2.3145267911522485
"CC(=O)NC1=NN(C(C)=O)[C@](C)(c2cccc(Br)c2)S1
",2.6242,0.83892169386,3.2731804047723347
"Cc1cc(C[NH2+][C@H]2CCCC[C@@H]2C(F)(F)F)cc(C)c1O
",3.19354,0.870685798461,4.18320260469988
"Cc1noc(C)c1N(C)CC(=O)Nc1cccc2ccccc12
",3.51954,0.7824379794480001,2.2124533824412875
"C[C@H](Cl)c1nc2cc(Br)cnc2n1[C@@H](C)c1ccccc1
",5.1029,0.581013187021,3.1582133368758223
"CC(=O)N[C@@H]1CCC[NH+](CCC(=O)Nc2cc(N)ccc2F)C1
",-0.0801,0.588971780633,4.115749491047213
"CC(=O)N[C@H](C)C(=O)NCCC[NH+]1CCC[C@H](C)C1
",-0.6679,0.585041443171,4.552526387138384
"O=c1c2c(-c3ccc(F)cc3)csc2[nH]c(=S)n1Cc1ccccc1
",4.97499,0.496459955871,2.2413416207920283
"CCCCc1nc(C[NH+]2CCCC[C@H]2C(N)=O)cs1
",0.9084,0.826782318832,4.527037347495332
"COc1ccc([C@@H](NC(=O)C[NH+]2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc2)cc1
",0.2884,0.638210808978,3.917610570001089
"N/C([S-])=[NH+]/Nc1ccc(Cl)c(Cl)c1
",0.2625,0.305822697801,3.789905684074761
"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(C(C)(C)C)on1)CC2
",1.2554,0.8304267881980001,5.3215982728996085
"COC(=O)c1c(Br)c(O)cc(O)c1Br
",2.4094,0.778229126517,2.7754998164613696
"Cc1cc(C)n(-c2ccccc2[N-]S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)n1
",2.8483400000000003,0.8305943148720001,3.9604345119423296
"[NH3+][C@H](c1cccs1)[C@H]1CCCc2cccnc21
",2.5462,0.8659432074050001,3.7923101652985514
"CC[NH+](CC)[C@H](C)CNc1cnccc1C#N
",0.67838,0.7729142973090001,4.263744448177262
"C[C@H]1CCCC[C@H]1NC(=O)Cc1ccccc1F
",3.0631,0.865770447951,2.5302783397666517
"C=CCCC[C@H](C)[NH+]1CCC(OCC)CC1
",1.815,0.519816020722,4.615276161652307
"CCn1cc([C@H](C)Nn2cccc2)cn1
",2.0092,0.830525420702,3.4975081038556537
"Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(CCCN2CCOCC2)C3=O)cc1
",4.306019999999998,0.582531019522,2.867646947310334
"NC(=O)NC(=O)CCNc1c(F)cc([N+](=O)[O-])cc1Br
",1.4933,0.553531782011,2.4633468548979693
"Cc1ccc(C)c(CNC(=O)CC[C@@H]2CCCC[NH+]2C)c1
",1.7670400000000002,0.85709165139,3.941152319926669
"CC(C)c1cc(C(=O)N2C[C@@H](C[NH+]3CCCC3)C[C@@H](CO)C2)n(C)n1
",0.2928,0.822154803345,4.577240446008263
"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@@H]1c1cccnc1)c1ccccc1
",0.1409,0.745784519224,4.132606342077748
"CCCc1n(C)c2ccccc2[n+]1C[C@H](O)COc1ccccc1
",2.8582,0.673439635379,3.0383860421334585
"COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cc(C)on4)CC3)CC2=O)cc1
",2.22182,0.7881810313779999,2.724806075221057
"CC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccc(OC(C)C)cc2)CC1
",4.4727,0.643597002159,2.112555692992318
"Cc1csc([C@H](C)NC(=O)Nc2ccc([S@](C)=O)c(F)c2)n1
",3.21072,0.883273184094,3.3172566329524433
"CCCC1CC[NH+]([C@@H]2CC[C@@](CO)([NH2+]C(C)C)C2)CC1
",0.3368,0.6613345291830001,5.6378930272010805
"CCNC(=O)CCCC(=O)N1CCN(Cc2ccccc2)C[C@H]1C
",2.0257,0.835654221209,2.4441213952713685
"O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])C1CC1
",0.2114,0.713993087051,3.2806499329322003
"Cc1c(F)cc(C(=O)NCCNC(=O)c2cccnc2)cc1[N+](=O)[O-]
",1.59712,0.47245115439,2.1659355171130965
"CN(c1ccccc1)c1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1
",2.7145,0.550251827048,4.407583100555646
"COc1ccc(CNc2cc(-c3ccccc3)nc3ncnn23)c(OC)c1
",3.4206,0.55563039727,2.260329077709491
"COCCc1ccc([C@H](N)C(F)(F)F)cc1
",2.4376,0.866240685973,2.549142065051232
"N#Cc1c(Cl)nsc1NCCC(=O)NC(N)=O
",0.66508,0.7574581904209999,2.883038488195071
"CC(C)CCNC(=O)[C@H](C)Oc1ccc(C[NH3+])nc1
",0.7531,0.777067137226,3.2486298250947634
"Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1Cl
",3.3540400000000004,0.638850736914,2.1982512463075508
"CC[C@@H](C)C(=O)Nc1cccc(C(=O)N2CCCC[C@H]2C(=O)OC)c1
",2.8389,0.826129242909,2.708914779500857
"Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)cc1
",3.60512,0.620677397373,2.6922371978605018
"C[C@H]1CCC[C@H]([NH2+]C2CCN(C3CC3)CC2)C1
",1.7553,0.798558526152,4.336073719458676
"O=C(CCn1cccn1)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CC[NH+]2CC1
",0.6505,0.849306923442,5.2717784758397
"COCCn1cnnc1SCC(=O)N1CCC[C@@H]2CCCC[C@@H]21
",2.1978,0.746492396117,3.177472302470864
"COC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cc1cc(C)ccc1O
",-0.60828,0.6652409485230001,4.587176387138383
"Cc1sc2ncnc(Cl)c2c1C
",2.9615400000000003,0.6028635666009999,2.3557247781910533
"CCC1CCC([NH+]2CCn3c(nnc3-c3ccccc3)C2)CC1
",2.3124,0.945351636668,3.9084828891420615
"O=C(Nc1cccnc1Cl)C(=O)N[C@@H]1CCCCc2ccccc21
",3.2574,0.491095246731,2.581838216046499
"CC(C)[C@H](C(=O)O[C@H](C)c1nc2cc(Cl)ccc2[nH]1)N1CCCC1=O
",3.4675,0.807301436559,3.3624753146179134
"COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc1
",3.51772,0.538140660536,1.9160131215857383
"Cc1ccc(NC(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)[nH+]c2)s1
",2.80592,0.8742386425309999,4.160588141411452
"Cc1ccc(S(C)(=O)=O)cc1N[C@@H]1CCCC1(C)C
",3.38912,0.90533786919,2.8546678515479496
"CCc1noc([C@@H]2CCC[NH+](C3CCOCC3)C2)n1
",0.5733,0.885642872043,4.683732768740754
"C[C@H](C(=O)Nc1n[nH]c2ccccc12)N1Cc2ccccc2C1=O
",2.5459,0.7768127450560001,2.698218149156869
"C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)Nc1ccn(C)n1
",2.8449,0.937339958138,2.6513033511830386
"CC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(C)nn2Cc2ccccn2)C1
",1.02322,0.822510879662,3.9699156758322585
"C[C@@H](Nc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1cccnc1
",3.0392,0.5599403023539999,2.8375151528899902
"CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3CCC[C@H](C)C3)cc21
",3.1705,0.652066005524,3.075612114083518
"C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N1CCCC1
",1.739,0.8684771322600001,2.601493021407986
"O=C([O-])Cc1ccc(OC[C@H]2Cc3ccccc3S2)cc1
",2.0748,0.851574458188,3.1424024290564465
"COCCN1C[C@H](C(=O)N(C)C[C@H]2COc3ccccc3O2)CC1=O
",0.7797,0.7724928653450001,3.15167936568014
"COc1ccccc1C(C)(C)NC(=O)c1cc(C#N)cs1
",3.29348,0.925869592941,2.511662718575405
"CC[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)c1ccc(OC)cc1
",1.5365,0.8337902384020001,3.4835199551465807
"CC1(C)O[C@H]2O[C@H]([C@H](O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(O)[C@H]2O1
",1.534,0.438674290866,4.380526603669842
"COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CCS(=O)(=O)C2)c1
",3.8795,0.754994696568,2.728297415517506
"CN(C(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3O2)cc1)C1CCCCC1
",4.0335,0.842206375969,2.5807448036162093
"C[C@H]1C[C@H]1C(=O)N1CC[NH+](CCC(=O)Nc2cccc(F)c2)CC1
",0.5374,0.841916299288,4.0323357123619035
"CCN1CC(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc(Cl)s3)ccc21
",3.6709,0.8472576411020001,2.942473647584464
"Cc1cc(C(=O)/C=C/c2ccc(OC(F)F)cc2)n(C)n1
",3.22602,0.617765701622,2.3395860607504715
"CCn1nc(C)c(NC(=O)C[NH+]2CCC(Oc3ccccc3C)CC2)c1C
",1.89306,0.820321670353,3.382460982080936
"O=[N+]([O-])c1ccc(N/N=C/c2c[nH]nc2-c2ccccc2)c([N+](=O)[O-])c1
",3.3391,0.388728695245,2.6752540216881915
"O=c1c(C[NH+]2CCN(c3ccccc3F)CC2)coc2ccc(Cl)cc12
",2.4906,0.7654409157790001,3.319353797155969
"COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(F)cc1F
",1.8308,0.8169692838770001,2.544938579463416
"CN(CC1CC1)C(=O)NCCc1ccc(OC(F)F)cc1
",2.8819,0.834097978529,2.0964428246762012
"CCOC(=O)C[C@@H](C)CNC(=O)Nc1ccc(C)nc1
",2.10082,0.784571401535,2.6004873977793292
"NC(=O)c1ccc(/C=C/C(=O)N2CCc3ccc(F)cc32)cc1
",2.5271,0.884096821535,2.154631843979752
"CC[C@@H]([NH2+]C)[C@H](C)c1nc([C@@H]2CN3CCC[C@@H]3CO2)no1
",0.6806,0.880352747986,4.82247208797435
"CC[C@H](O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
",3.91,0.790145759224,2.2006914405130638
"COc1ccncc1NC(=O)C(=O)N[C@@H]1CCC[C@H]1CCC(C)C
",2.7498,0.780349224664,3.1490688926144887
"CCCC(=O)NCC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
",3.374,0.8052156752249999,2.989373642377112
"CC[NH2+][C@@H](C)c1cccn1Cc1ccccc1[N+](=O)[O-]
",2.0889,0.649933587895,3.6054430421349735
"Cc1cc(C)cc(Oc2cc(C)c(F)cc2[C@@H](C)O)c1
",4.59656,0.84702910144,2.6000727124646428
"CCCN(Cc1cccnc1)C(=O)c1cccc(=O)[nH]1
",1.8223,0.907898827922,2.2641676172537863
"CC(C)NC(=O)CCCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
",2.1025,0.7941839630149999,3.9066559564634886
"Cc1ccc(Cc2cnc(NC(=O)CCc3nc[nH]n3)s2)cc1C
",3.04014,0.7135596516480001,2.8385244427860052
"C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)[C@@H]1CCCC[C@@H]1O
",0.9254,0.860223606327,5.12029631664952
"C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)[NH+](C)Cc2ncnn2C)C1
",-0.2772,0.8597808492710001,4.627819092022931
"C#Cc1cccc(N(CC(=O)NC(=O)NC(C)(C)C)C(C)C)c1
",2.507,0.838290917774,2.6175319545627382
"Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(S(C)(=O)=O)c1
",3.77432,0.733724239534,1.9410754120008191
"CC(C)=C[C@H]1[C@H](C(=O)N(Cc2ccncc2)Cc2cccnc2)C1(C)C
",4.2438,0.703221993468,3.2519181393073233
"CC[C@@H]1CC[C@@](C[NH3+])(C2(O)CC[NH+](C(C)C)CC2)C1
",0.243,0.6898536283300001,5.599297899763576
"CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N
",3.2055,0.579507958118,2.4583632912857123
"C=C(C#N)[C@@]([O-])(c1ncnn1C)C(F)(F)F
",0.01278,0.690784628194,4.329194885854934
"CC(C)[C@@H](CNC(=O)C1C(C)(C)C1(C)C)N1CC[NH+](C)CC1
",0.6397,0.796103574103,4.288868533369273
"CC(C)(C)C(=O)N1CCC(c2ccc(F)cc2)CC1
",3.5778,0.739506639644,1.9328149198558793
"CC(C)c1nc(CNC(=O)Nc2ccc(-c3cc[nH]n3)cc2)cs1
",3.9783,0.6334443425330001,2.61464618191644
"CCc1ccsc1CNS(=O)(=O)c1ccc(CCCl)cc1
",3.5703,0.762035133706,2.4049179359471644
"Cc1noc(C)c1[C@H](C)CC(=O)N1CCOC[C@H]1C1CC1
",2.42244,0.854937379226,3.5582656229883067
"Cc1nc(SCC(=O)Nc2ccccc2O)n(-c2ccccc2)c1C
",3.92554,0.5206787155870001,2.050276154919871
"CC1(C)C([NH2+]C[C@H](N)c2ccccc2)C1(C)C
",1.6844,0.8228312994760001,3.6868896527599135
"Cc1cc(CN(C)Cc2cc(=O)n3c(C)csc3[nH+]2)no1
",1.41194,0.738491904667,3.7837812997020515
"COc1ccc2c(c1)N(CC(=O)Nc1nc3c(s1)CCCC3)CCO2
",2.8680000000000003,0.902475354041,2.38717789581837
"CC(C)(C)OC(=O)N1CC(NCC(F)(F)F)(C(N)=O)C1
",0.6131,0.8140990182950001,2.840483795391437
"C[C@H](NC(=O)CNc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
",4.6481,0.7822343770360001,2.3042253853988868
"Fc1ccc(CN2CCC[C@@H](c3nccnc3-c3ccc(F)cc3)C2)cc1
",4.8014,0.635689628656,2.600667007440924
"Fc1ccc(/C=N/n2c([S-])nnc2-c2ccccn2)cc1
",2.2672,0.550764325149,2.877738197985764
"COc1cccc(-c2cc(C(N)=O)on2)c1
",1.4491,0.8536519434819999,2.023293090732949
"CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1
",1.9547,0.843013960652,4.359247033928917
"C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)s3)nnc12
",3.9201,0.2614603593,2.5692814063934666
"CC(=O)Nc1cc(C(=O)O[C@H](C)c2ccccc2N(C)C)ccc1F
",3.7681,0.814284746769,2.622898650987404
"O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(n2cnnn2)CCCCC1
",3.2663,0.611286530252,2.6375827950275164
"CCCN1CC(=O)N(C[C@@H](O)C[NH2+]C)CC1=O
",-2.3787,0.579916814605,4.096629184532491
"CC(C)NC(=O)NNC(=O)[C@@H](Sc1ccccc1)c1ccccc1
",3.2588,0.566959471042,2.513447865859604
"Cc1cccc(NC(=O)N[C@@H]2CC=CCC2)c1
",3.22522,0.740709600072,2.5383548960880145
"CCCCS(=O)(=O)N1CCN(c2cc(N(C)C)nc(C)n2)CC1
",1.10292,0.7818701507529999,2.478469443303503
"O=C(CCc1nc(-c2ncccn2)no1)NCCc1nc2c(s1)CCCC2
",2.1534,0.6672480469609999,2.660451923376483
"CCc1ccc(N2C[C@H](C(=O)NCCc3ccccn3)CC2=O)cc1
",2.3558,0.8808593576629999,2.449192768634463
"CCSc1cncc(N[C@H](COC)c2ccco2)n1
",2.9812,0.7783957080480001,3.327328797660659
"Cc1occc1CNC(=O)N(C)Cc1nc2c(s1)CCCC2
",3.26492,0.925214859658,2.721360719824119
"CCC(CC)(C(=O)c1cncc(F)c1)[NH+]1CCCC1
",1.6409,0.828314264545,4.153103515367769
"CC(C)(C)[C@H]([NH2+]CCC(=O)Nc1cc(N)ccc1F)c1ccccc1
",3.0873,0.696129248345,3.371296782012388
"CCCn1cc(C(=O)N2CCNC[C@H]2C(=O)Nc2ccc(C)nc2)c(C)n1
",1.35764,0.83805722134,3.0236247817452337
"C[NH+]1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1
",0.3011,0.566669340037,3.916323452152529
"CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)C2=O
",2.0139,0.556650303039,3.2077095016496298
"O=C(NC[C@H](O)c1ccsc1)c1scnc1C1CC1
",2.5454,0.888899944784,3.2599417580336194
"Cn1nc(C(=O)Nc2cccc(F)c2)c(=O)c2cc(Cl)ccc21
",2.9783,0.7770938683140001,2.0612558787430637
"C[NH+](C)CCCOc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1
",1.4194,0.6521320728459999,2.9871187690308285
"C=C(C)COCCN[C@H](C)c1cnc(C)nc1C
",2.3367400000000003,0.595643029309,3.1136308987951047
"C[C@H](Cc1ccc(Cl)cc1)N(C)Cc1nc(=O)c2sccc2[nH]1
",3.701,0.7439077885340001,2.865986512532245
"CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C(C)C)ccc21
",2.3084,0.666643039929,2.8651185310331986
"CSC[C@H](C)N(C)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1
",1.409,0.832675860274,4.643804568658704
"Cc1c([C@@H]2[C@H](C[NH3+])OCCN2C)cnn1C
",-0.65788,0.758194341693,4.267751681183949
"CCn1ncc(C[NH+]2CCC(c3nnsc3-c3cc(C)no3)CC2)c1C
",1.98884,0.74418796667,4.173089181771353
"CC(C)c1[nH+]ccn1CCC(=O)N1CCOC[C@@H]1c1ccccc1
",2.4158,0.846227213793,3.723383366548173
"CCNc1cc[nH+]c(CN2CCC[C@H](OCC)C2)c1
",1.9334,0.858026639104,3.934752014443877
"CCOc1ccc(N[C@H](C)C(=O)N2CCc3ccccc32)cc1F
",3.6141,0.888187859657,2.5102815762668436
"CCCC(=O)O[C@@H](C)c1ccc([N+](=O)[O-])cc1
",2.9991,0.443491683114,2.4164736661378416
"Cc1ccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[NH2+]2)c(C)n1
",1.53144,0.86710451326,4.320353516177525
"CCC(O)(CC)CNC(=O)N[C@@H](c1nc(C)cs1)C1CC1
",2.75292,0.720719445064,3.3014187561288564
"CCCCN(CC(F)(F)F)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C
",4.99014,0.6742395256470001,2.701588390562563
"C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
",-0.141,0.842173567953,3.2350574165377743
"CONC(=O)Cc1ccc(Br)cc1
",1.6692,0.827820596707,1.9316397500088252
"COC[C@H](C)[NH+]1CCN([C@H](C)C(=O)Nc2cc(C)ccc2C)CC1
",0.8658399999999999,0.823934159058,3.927334960874584
"CCOCCNC(=O)N1CCCC[C@H]1c1nc2ccccc2s1
",3.5694,0.8304796123839999,2.653955128623388
"CC[NH+](CC)[C@H](CNC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1
",1.4828,0.679575214736,3.6347448463512535
"C[C@H]([NH2+][C@@H]1c2cccc(F)c2CC[C@H]1C)c1nnc2ccccn12
",2.8164,0.7994654989830001,4.2019479759290705
"COC(C)(C)CNC(=O)CS(=O)(=O)NC1CCC(C)CC1
",1.0257,0.7436626811229999,2.6721155984541465
"CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCCC3)C2)cc1
",2.8998,0.858024221112,2.4481960657244124
"COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)N1CCCC1)CC2
",3.5109,0.732111627647,3.045076926622864
"O=C(c1cccc2c1OCCO2)N(C[C@H]1CCCO1)[C@@H]1CCSC1
",2.5845,0.834060248257,3.4017866106332777
"Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2
",4.07152,0.684516426207,2.6098935438689512
"CCOC(=O)c1sc(NC(=O)COc2ccccc2I)cc1C
",3.85532,0.524937842326,2.268833522973834
"O=C(CSc1nnc(-c2cccs2)o1)NC(=O)NCc1ccco1
",2.5092,0.6457657890649999,2.4058620347592488
"Cc1csc(CCC[NH2+]C[C@@H]2CCC[C@@H](C)C2)n1
",2.77382,0.784587598077,4.206748405899612
"Cc1ccc([C@@H](O)c2ccc3c(c2)CCO3)c(F)c1
",3.15072,0.8839412224490001,2.6001391939310565
"Cn1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(C(C)(C)C)n1
",4.57008,0.601510365983,2.6841857941559764
"S=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2)CC1
",4.7425,0.691863672683,3.5860801818893013
"CC(C)N1C(=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1
",4.0258,0.777854779126,3.0072127830929705
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",4.11192,0.453976774333,2.5921325497562435
"COC(=O)c1ccc(N)c(C)c1
",1.36382,0.510114325265,1.6385280998693776
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",3.9747,0.713462019626,1.9719738908321047
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",1.1523,0.712070967307,3.4101871396483414
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",1.6417,0.614081599995,2.7379025283588323
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",3.51242,0.833739967175,3.0932237720633964
"OCC[C@H]1CN(Cc2ccc(C[NH+]3CCCCC3)s2)CC[NH+]1C1CCCC1
",0.711,0.6486739525190001,5.358011545296017
"Cc1ccc(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O
",2.78032,0.513144742404,2.519008103083745
"CC[C@@]1(C)NC(=O)N(N/C=C2/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)C1=O
",2.488,0.429383857765,3.1904885276523465
"NC(=O)c1ccc(OC(=O)c2ccccc2I)cc1
",2.6093,0.513749075665,1.8042341394606571
"CS(=O)(=O)C[C@H](NC(=O)NC1(CCO)CCC1)c1ccccc1
",1.3766,0.706040399495,3.0118670197173687
"Cc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
",5.1886199999999985,0.504145003765,1.9782126728677911
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",3.6812,0.598290427595,2.224653037263076
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",3.359,0.556899917654,2.2621833356175074
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",-1.4088,0.551874561641,4.799380072921654
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",2.2559,0.776167109202,2.8575761994047597
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",4.0355,0.418920102202,3.0717033308167103
"Cc1cc(N[C@H](C)CCC(C)C)ncc1[N+](=O)[O-]
",3.53482,0.605429266677,2.8879223430651186
"O=C(c1cccc2nccnc12)N1[C@H]2CC[C@@H]1CC[NH2+]C2
",0.5701,0.8480189428589999,4.732194539209199
"Cc1ccc2nc([N-]S(=O)(=O)c3ccc(C)s3)sc2c1
",4.36874,0.688468980758,3.3104561800068217
"COc1ccc(NC(=O)CSc2nnc(C)n2N)c([N+](=O)[O-])c1
",0.94792,0.348427111329,2.2430276850617457
"CC1(C)CN(C(=O)c2cncc(Br)c2)C1(C)C
",3.1047,0.787617914753,2.974598889532864
"C[C@H](O)[C@H]1CCC[NH+](Cc2cn3ccccc3n2)C1
",0.51,0.861109002504,4.71721956088771
"C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(C[C@H](O)c2ccccc2Cl)C1=O
",3.1188,0.7902067421369999,3.044179829151341
"Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCC(F)(F)F)c(C)c1C
",2.5756,0.794683722869,2.454338736176643
"O=C(Nc1ccc(I)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
",4.0133,0.416422157791,2.2453725273162672
"CN(C)C(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
",1.9104,0.830394939744,2.3134174061099277
"C[C@H]1CCN(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C[C@H]1O
",0.7475,0.8480780361679999,2.9077921831087643
"C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCc3c[nH]c4ccccc34)c2C#N)C1
",4.3403800000000015,0.554713421999,2.8809425777183724
"CC[C@H](C)[NH+](CC)Cc1cc(C[NH3+])ccc1F
",0.7709,0.748374322428,4.965397014796878
"COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c1
",2.9158,0.43214427483,2.2326464770384007
"CC(C)[C@@H](NC(=O)c1ccc(N2CCCC2)c(F)c1)c1ccccn1
",3.948,0.865075524638,2.599598510779643
"C[C@H](CC1CCCC1)C(=O)NCCNC(=O)c1ccccc1
",2.749,0.756869727869,2.400397856677543
"CC(=O)OCC(c1ccccc1)c1ccccc1
",3.3816,0.750822072684,1.7186370236250532
"CCC(=O)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2cccc(OC)c2OC)C1
",3.1113,0.7463587959110001,2.964111704108273
"CCN1C(=O)c2ccccc2N[C@@H]1c1ccco1
",2.866,0.8736511720260001,2.806043644840269
"CCCc1ccc(N2CCC(=O)N3CCC[C@@H]3C2=O)cc1
",2.3668,0.8562891067180001,2.594667460582297
"C=CCN(CCO)c1ccc(C#N)cn1
",0.93798,0.733997399786,2.7254155363863344
"CCN(Cc1ccoc1)C(=O)c1ncccc1C(F)(F)F
",3.3557,0.852921765757,2.5467603313075
"CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(-c2ccccc2Cl)o1
",5.501,0.655020466283,3.4486173623506065
"C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
",3.477,0.8661690766519999,2.4655035993219965
"CCc1nc(CN[C@H]2CC[NH+](Cc3ccccc3)C2)cs1
",1.6525,0.8567061490629999,4.143574042599841
"C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
",3.4281,0.887016726712,2.375852874407963
"O=C(/C=C/c1ccccc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O
",1.749,0.5384440036379999,2.51990817962024
"C[C@@H]1Nc2ncnn2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccccc1
",2.8446,0.528983069072,3.646745994193688
"CC(C)([C@@H](O)CC1CCC1)[NH+]1CCCCCC1
",1.775,0.774642261433,4.402550667489868
"COc1ccccc1CCC(=O)c1cccc(F)c1
",3.6498,0.7448725032060001,1.6481181742937494
"C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
",3.84358,0.7766633349259999,2.8832535001974047
"COc1cccc2c1OC(C)(C)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
",4.3338,0.831295569441,3.1582037576454525
"C[C@@H]1c2ccccc2CCN1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",3.0219,0.898384815499,3.1175353330272726
"Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
",2.37074,0.8799320022660001,2.219491895517301
"CC(C)c1cc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1
",3.0046,0.89925822814,2.5997593877265857
"CC(=O)NC1(c2noc(-c3scnc3C3CC3)n2)CCCCCC1
",3.7561,0.827747145809,3.0737685899431963
"COc1ccc(NC(=O)C(=O)N2C[C@H](C)S[C@@H](C)C2)cc1Cl
",2.6395,0.836498505729,3.1433927867985973
"CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1SCCc2ccccc21
",1.4001,0.920400397533,4.288751702831391
"C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
",3.1781,0.897433715452,2.8814887963807263
"Cc1ccc(/C=N/c2ccc(N(C)C)cc2)cc1
",3.81162,0.719552608316,1.941605471240784
"COc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1OC
",4.8639199999999985,0.426985918388,2.205665982648746
"CCc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
",4.3951,0.7789628916949999,1.9978113419501435
"COc1cc(OC)cc([C@H]2CC[NH+](CC(=O)NCc3ccco3)C2)c1
",0.9854,0.796561145943,3.99657874271156
"COC(=O)CNC(=O)[C@H](C)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
",-0.67342,0.686471029302,4.0148734606982615
"COc1ccc(C)cc1[N-]S(=O)(=O)c1cncc(F)c1
",2.93182,0.861410906587,3.2196458653215068
"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
",3.5802,0.756036713972,1.9345362160803232
"Fc1cccc([C@@H]2CCC[NH+]2Cc2nc(Cc3ccccc3)no2)c1
",2.7195,0.7741126484899999,3.9659212063290235
"CCN(CC)C(=O)c1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1
",3.2789,0.7943723460359999,2.6952833966471115
"Cc1cc(CN2CCN(C(=O)NCC(=O)Nc3ccc(Cl)cc3)CC2)no1
",2.10232,0.817380060906,2.130568719080779
"O=C(c1ccc(Cl)cc1)c1ccc(C2OCCO2)cc1
",3.6164,0.788717716506,1.9563160606434276
"O=C1N[C@]2(C(=O)Nc3c(F)cc(Cl)cc32)N2CCCC[C@H]12
",1.5683,0.771466136188,4.230034008838206
"Cc1cnc([C@H](C)NC(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)s1
",0.84762,0.785072786655,4.279742039124135
"O=C(Oc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
",2.5745,0.698258604278,2.014573906637308
"Cc1nn2c(-c3cccc(F)c3)nnc2s1
",2.30032,0.649584953165,2.2876170372212417
"O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
",1.2555,0.8087278027,3.2623851817713536
"CN(C)C(=S)SS(=O)(=O)c1cccc2ccccc12
",3.1082,0.6210841958659999,2.5168403636428582
"CCN(Cc1cccs1)C(=O)Nc1cc(C)nn1Cc1ccccc1
",4.35532,0.685031470492,2.2709243130997194
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",2.49804,0.540661087097,2.388686201598261
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",2.91194,0.6911030762199999,2.4718413464534055
"CC(C)(C)c1nc(C[NH+]2CCC[C@H]2c2nnc3ccccn23)no1
",1.3298,0.794217499901,4.555129792130286
"CCN(c1[nH+]cnc(N(C)C)c1N)c1cccc2ccccc12
",2.8551,0.798997172281,3.2944664001927686
"NNc1cc(COCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
",3.2506,0.477616121108,2.089129409219653
"CCOC(=O)[C@@H](F)Oc1ccccc1C
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"O=C(/C=C/c1ccco1)N1CCCc2cccc(F)c21
",3.4113,0.768348739861,2.472433832526717
"CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
",1.514,0.8300706332760001,3.849506136674528
"CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
",2.614,0.7427026490459999,3.0250962526907124
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",3.92982,0.6519616381059999,2.6519131424179867
"C[C@H](c1ccccn1)[C@@H](Br)c1ccc2c(c1)CCC2
",4.81,0.708098268975,3.0771544570524405
"c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
",0.6241,0.6854435852699999,3.0188685672170688
"CC[C@@H]1C[C@@](O)(Cc2[nH+]c3ccccc3n2C)CCO1
",1.855,0.935218939097,4.429711216906113
"COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
",2.3319,0.792274037721,2.9914350551855136
"CCCN(C[C@@H]1CN(C)CCO1)c1ccc(N)cc1
",1.8158,0.828512118681,2.893139193931054
"CCN(C(=O)Nc1ccc(F)nc1)[C@@H]1CCS(=O)(=O)C1
",1.2616,0.862452143492,2.953005439737371
"C=CC[NH+](CC(=O)[O-])Cc1ccnc(C#N)c1
",-1.72592,0.626276428364,4.857974235411307
"COc1ccc(C)cc1C1(CNS(=O)(=O)N2CCCCCC2)CCOCC1
",2.76222,0.7983791400040001,2.552757730069789
"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)C(c2ccccc2)c2ccccc2)C1
",2.5742,0.822845323539,3.59674568830627
"Cc1ncccc1NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-]
",0.67772,0.8600750891079999,3.431340279948332
"O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc([O-])nn1
",-0.2385,0.8240118586480001,4.629669937721499
"CSC[C@@H]1CCN(C(=O)CC2CN(C(=O)OC(C)(C)C)C2)C1
",2.4549,0.794913679769,2.998787836189557
"Cc1ccc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)c1
",3.92554,0.733094854126,2.479744168578229
"COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
",4.75474,0.357876190992,2.5592411885768627
"COc1c(N)cc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl
",5.0458,0.634602804756,2.4828054241456967
"O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
",0.4566,0.555497399178,3.7669127897092785
"O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
",4.275,0.760451782254,2.7338098519381995
"Cc1ccc([C@H]2C[NH2+]C[C@H](C3CC3)O2)cc1F
",1.54742,0.835663993248,4.233228703760089
"CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
",3.2119,0.904019541987,2.4488858219166367
"CCC[NH2+]C[C@H]1CCCO[C@@H]1c1ccc(OC(C)C)cc1
",2.9149,0.7775785240979999,3.879931511582472
"NC(=O)C[NH+](CC(=O)N1CCC[C@@H](C(F)(F)F)C1)C1CCCC1
",0.1001,0.7678140193699999,4.389734037750509
"CCc1nn(C)c(OC)c1CNC(=O)N1CCN(Cc2ccncc2)CC1
",1.4135,0.838502464755,2.5126758119878705
"CC1(C)C(=O)NCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccccn2)C1
",0.5572,0.8851975335760001,3.1127824389641328
"CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
",1.5826,0.863459843429,3.0704749426319586
"O=C([O-])CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)[O-]
",-0.8096,0.668109221034,3.0397788989467585
"O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
",3.0489,0.5804143028719999,3.1556613985494137
"C[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
",3.0534,0.84050256381,3.0936664053828764
"COCCCNC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23
",3.3754,0.299243252412,2.608390472566695
"Cc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@H](C)C#N
",2.3328,0.8348099391580001,2.7441274605822965
"O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
",3.4707,0.914941202862,2.1949763350174525
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",3.33662,0.790672563419,3.2502079349593247
"COc1ccc(O)c(C(=O)N2CCO[C@@H](C(N)=S)C2)c1
",0.5279,0.807102861881,2.877538866310797
"CCc1cccc(C)c1NCc1nc(-c2ccc(Cl)cc2)no1
",4.87292,0.694294445369,2.0720257869598484
"O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1
",4.9212,0.415719186993,2.6030676138289177
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",1.4344,0.8047825909999999,4.488879385389174
"Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1
",1.88242,0.934123613691,2.5161076051416664
"C[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1c2ccccc2C[C@H]1C
",2.7957,0.886519427423,3.1388919752085576
"C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC
",2.9157,0.551945483943,2.4784840895879707
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",1.25392,0.8658543249580001,2.9040626563939576
"Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1
",2.6158,0.919895065245,2.0396053792408537
"Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
",1.78552,0.6986425233399999,2.802182408697337
"C[C@@H](CC1CC1)[NH2+][C@H](C)c1ccc(F)cn1
",2.0337,0.8167921350990001,4.201028953911221
"O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
",2.153,0.547632673619,2.3163194327745504
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",4.1493,0.819263625382,2.6697323549661416
"CC[C@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1OC
",3.2614,0.7147959605900001,2.9327940361276905
"C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
",1.3775,0.603782099191,4.095729428171993
"CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
",2.8283,0.888470778144,2.666058099078666
"CCN(CC)c1ccc([C@@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@H]3C=CC[C@@H]32)cc1
",6.2314,0.5557084325580001,3.539335932176109
"COc1ccc(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(OC(C)C)c1
",0.8037,0.810991142731,3.83576794205715
"CC(=O)NCC[C@H]1CN(Cc2cc3ccccc3[nH]c2=O)CCO1
",1.2551,0.876020790632,2.7575318615314512
"O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
",1.9952,0.63346573445,2.161924342404824
"C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
",2.7171,0.629593420456,4.566944835038003
"COc1ccc(CNc2nnc3n2CCCCC3)c(OC)c1
",2.6338,0.916687492432,2.330783934109835
"COc1ccc(C[NH+]2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1C
",0.96012,0.833756891067,4.033255348546854
"CSC[C@@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
",3.2449,0.8048605653700001,2.7930624044374763
"Cc1ccc([C@@H]2CSCCN2C(=O)C[NH+](C)Cc2nnc(C)n2C)cc1
",0.76334,0.853782218662,4.153653650371602
"C[C@@H]1CCC[C@@](O)(c2ccc(Cl)cc2F)CC1
",4.2669,0.71409990396,2.9761343093247365
"C[C@@H](CC[NH2+]C1CCC(c2ccccc2)CC1)[S@](C)=O
",2.4333,0.858655897619,4.237915265489106
"CC1(C)C[NH+](CC(=O)Nc2nc3c(s2)CCCC3)CCS1
",1.3707,0.891347061271,4.349782845197682
"[NH3+]CCc1ccc(C(=O)N2CCO[C@H](C(F)(F)F)C2)cc1
",0.8743,0.914707306399,3.2939880706618725
"CC(C)Oc1cccnc1C(=O)NCc1ccc(-n2ccnc2)cc1
",2.9845,0.743681160564,2.2428589284843348
"CCc1nn(C)cc1C[NH2+]CCn1ccnc1
",-0.0574,0.733397678757,3.7982427199881226
"COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cccc(OC)c4)CC3)C2=O)cc1
",1.7155,0.723208427668,3.659534746549728
"CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1=O
",3.1574,0.601286715602,2.577134875937052
"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCCCC1
",0.0526,0.667351547434,3.6380658968861113
"CCC[C@@](C)(C/C=C/c1ccccc1)C(=O)[O-]
",2.6462,0.7521019535079999,3.233658359797557
"CCC[C@@](C)(C[NH2+]C(C)C)C[C@H]1CSc2ccccc21
",4.0442,0.772904527261,4.3555092359922885
"NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1
",2.1452,0.670471625807,2.4741081828038176
"CCn1ncc2c(C(=O)Nc3cc(OC)c(OC)cc3Cl)cc(-c3cccs3)nc21
",5.1026,0.431090980803,2.3630429015164705
"C[NH+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
",3.2019,0.811022366039,3.7208089431449287
"CCc1ccc([C@H](COC)NC(=O)[C@@H]2CSC(=O)N2)o1
",1.4707,0.8392666453000001,3.6313034667615183
"C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1
",0.3167,0.873971642134,3.953987665428625
"C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
",1.9102,0.647376665203,3.5319071795575283
"COC(=O)c1ccc(COC(=O)c2sc(-c3cccs3)nc2C)o1
",3.91662,0.618196462302,2.4025352926778005
"O=C(c1cccnc1Oc1ccccc1)N1CCC[C@@H](n2cccn2)C1
",3.5477,0.7062010824320001,2.727763729214187
"O=c1ccc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
",3.2802,0.41195578774,1.9680332472966453
"C[C@H](C(=O)Nc1c(-c2cccs2)nc2ccccn12)n1cncn1
",2.854,0.616030333975,3.0259738968873986
"CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1
",1.73492,0.7341625453339999,2.3493705422046016
"CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)[O-]
",1.6832,0.682661941177,4.533847571902573
"Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
",2.83534,0.597271552561,2.7879937228866307
"CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
",3.81737,0.61564077809,3.175957618697467
"Fc1ccccc1[C@@H]1N=[NH+]C(=S)N1/N=C/c1ccc(Cl)cc1
",2.6451,0.6904035905879999,3.702454999534688
"CC[NH+]1CCN(c2ccccc2C[NH+]2CC[C@H]3[C@H](CCCN3C3CC3)C2)CC1
",0.443,0.7822990752860001,5.225060966051098
"CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
",2.0662,0.8237397186480001,2.68332115938456
"COCc1ccc(C(=O)Nc2cc(Cc3ccccc3)ccc2O)o1
",3.9747,0.644447758684,2.054480082330489
"Cn1c(=O)c(C(=O)Nc2ccccc2C#N)cc2cccnc21
",2.05748,0.788150885807,2.1850955126188047
"O=C(Nc1nnc(C2CCCCC2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
",3.2182,0.7778494418359999,2.5091528438079624
"O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
",1.9314,0.598726628832,3.2487287793799364
"CCO[C@H]1C[C@@H](Nc2cc(C)cc(F)c2)C12CCCC2
",4.28382,0.85009358751,3.8004863526027983
"C[C@@H](SCc1cccc(Cl)c1)c1nc(N)nc(Nc2ccccc2)n1
",4.8452,0.616727971569,2.7738831532498462
"COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl
",1.44242,0.780401448662,2.359885961838021
"O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)C1=NN(c2ccccc2)C(=O)CN1
",0.4725,0.682722047184,4.020859395155516
"COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc1
",3.7624,0.636974397689,2.309070991593289
"CCOc1ccc(C(=O)Nc2ccc(OC)cc2N)cc1
",2.9284,0.821452113377,1.6326545721922745
"CNC(=O)COC(=O)Cc1c(C)nn(CC(C)C)c1C
",0.98764,0.800368509341,2.291667609614949
"CCCN1CCC([NH2+]CC(C)(C)C(=O)[O-])CC1
",-0.7997,0.693904194447,3.95585654839574
"COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
",3.2803,0.617463466365,2.146086893012111
"COC(=O)CC(=O)N1CCN(c2ccc(C)cc2C)CC1
",1.51514,0.631314620893,1.988084734490526
"C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
",1.9749,0.373110749794,4.657738494724887
"CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CCC#N
",1.95548,0.810035546882,4.130684580084651
"CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
",1.6708,0.817054038091,2.5854887960709902
"CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
",3.5856,0.8043175018150001,2.9786615343011604
"C#CCNCc1nnc(C)n1C(C)C
",0.8902200000000001,0.577520050375,2.9968324075544857
"O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
",4.441,0.5971621950930001,2.8687269793680863
"Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
",2.7528200000000003,0.8209174763079999,2.4413569267334303
"Cc1cc(N)nc(S[C@H](C)C(=O)c2ccc(F)cc2)n1
",2.8698200000000003,0.5286198163710001,2.598526278898209
"CC(C)N1CCN(C(=O)Cc2ccccc2)[C@@H](C(N)=O)C1
",0.6356,0.9002967581569999,2.529284091882033
"O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
",4.9367,0.4144133022380001,2.5264170961514893
"CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
",1.9766,0.684229640185,2.1837123681757693
"Cc1ccc(C(=O)N[C@H](c2noc(C)n2)c2ccccc2F)cc1
",3.34494,0.783834178745,2.6922851961763463
"C[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1C#CC[NH3+]
",0.3212,0.7969163143260001,3.903069111642953
"COC(OC)[C@@](C)(O)C=C(C)C
",1.3225,0.521564040337,3.7967154015579663
"C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
",1.0628799999999998,0.6614319180520001,2.6244045309021224
"CCOC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
",1.4846,0.810706476385,2.7770658815266582
"Cc1ccccc1C(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O
",3.40352,0.497508907366,2.487844324515379
"C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
",3.7502,0.7560546188349999,2.2358835709632583
"CCC(CC)CNC(=O)NCCc1cccs1
",3.026,0.7628712982350001,2.212278120302093
"Cc1cncc(NC(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1
",0.55392,0.807267453683,3.2407309814318275
"CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
",3.0926,0.665995184523,1.854101031414768
"Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1C(=O)NCc1ncn(C)n1
",2.67612,0.861983377253,3.4738883296137884
"COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
",4.14452,0.8379384377339999,1.704617897973835
"CC[NH+]1CCC[C@H]1CNC(=O)Nc1ccc(OC)cc1
",0.8839,0.760354420466,3.9150375326955866
"C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
",1.8597,0.7964311676289999,3.3312162642153327
"CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)Nc1nccs1
",3.3925,0.897758171072,3.2705779937944652
"CCC[NH2+][C@H]1[C@@H](C[NH+]2CCC(O)CC2)CCC1(C)C
",-0.1958,0.6573338042979999,5.7987300422219885
"CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
",2.12238,0.895301440348,2.8086990841980413
"CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
",3.2538,0.767375657904,2.147788329613789
"Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
",4.5745,0.566608877143,2.197401701482992
"CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1
",3.3675,0.8424586508390001,2.321054832948468
"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
",1.56152,0.415169659976,2.49804602192148
"Cc1c([C@H]2CCC[NH+]2Cc2ccc([C@@H]3C[C@@H]3C)o2)cnn1C
",2.36492,0.941412710011,4.952964703140848
"CCc1nc(NC(=O)CN2CC[S@](=O)C(C)(C)C2)sc1C
",1.79532,0.921258257131,3.586061671108613
"Oc1cccc(C[C@@H]2Cc3ccccc3[C@@H]2Br)c1
",4.2432,0.789491498242,2.9681726662546435
"C[NH2+][C@@H](CCC(F)(F)F)c1ccc(F)cc1C
",2.71092,0.787534708871,3.7470219604522232
"Cc1ccc([C@](C)([NH3+])c2ccc(F)cc2C)cc1F
",3.08704,0.850521231919,3.146436177339803
"OC/C=C/c1cccc(C(F)(F)F)c1
",2.7109,0.777622165569,2.140444148445175
"CN(C[C@@H](O)C1CC1)c1ncnc2c1c(Br)nn2C
",1.3329,0.928359512168,3.4961990558639937
"CCCc1[nH]nc(O)c1Cc1c(F)cccc1Cl
",3.4511,0.873281289373,2.6822529644534523
"C#CCOC(=O)c1cnc(SC)n1-c1ccccc1
",2.3842,0.487049185799,2.4607899691655444
"COC(=O)CCC(=O)NCc1ccc(Cl)nc1
",1.3044,0.644213492726,1.9346678911695248
"CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
",3.41932,0.749548816889,3.0107742165982634
"Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(Br)s1)C(=O)N2
",3.23172,0.8072319496060001,2.9941997417494064
"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCCCO
",1.27122,0.572219212427,2.4310109268199867
"Cc1nnc(-c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc2)o1
",3.48302,0.598327665059,2.2568282748887607
"COc1ccccc1CCN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)C[NH+](C)C)nc21
",1.59692,0.717838966969,3.7278583889704104
"Fc1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ncnn21
",4.947,0.579727857785,2.943758617384294
"CCN(Cc1ccccn1)C(=O)NCCc1cn2cccc(C)c2[nH+]1
",2.23102,0.750887532767,3.3596300823304883
"O=[N+]([O-])/N=c1\nc(C(F)(F)F)cc([O-])[nH]1
",-0.4055,0.5346681799149999,4.018400574425219
"COCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
",2.9437,0.90596315631,1.8311804279944008
"Cc1cn2c(CN3[C@@H](C)COC[C@H]3C)c(C)nc2s1
",2.62184,0.843564454817,3.7972580538330187
"O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
",1.4806,0.533433294217,2.775968615593888
"Cc1cnc(SCC[C@H]2CCCC2=O)nc1
",2.63642,0.593151429059,3.1205107435921056
"COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1
",2.3753,0.853676118421,2.612467399059261
"Cc1ccc2c(c1)c(C[NH2+][C@H](C)Cn1ccnc1)nn2C
",1.23032,0.775116593825,3.8360305375053754
"Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F
",1.34272,0.87820813747,3.683740677790857
"Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",2.3092200000000003,0.798552046373,2.6396918121632176
"CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(C)(C)CC(C)C)C1
",3.4596,0.762737283356,3.179719770050996
"COCc1cc(Cn2ccc3nc(OC)c(C#N)cc3c2=O)n[nH]1
",1.19458,0.764461025633,2.8643350664334584
"CCn1nc(C)c(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2c(C)nn(CC)c2C)c1C
",4.68236,0.723139087852,3.755153449678933
"COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1
",4.59822,0.537599578827,2.047470236970355
"Cc1ccc(N)cc1N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",1.22312,0.7535867831090001,4.715055085363233
"CNC(=O)c1cccc(C[NH2+][C@@H]2CCSc3c(Cl)cccc32)c1
",3.0001,0.8834325204410001,3.709620466270815
"C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
",2.8226,0.870567342041,2.4861053911819706
"CC(=O)N(/C=C/c1sc2ccccc2[n+]1C)c1ccccc1
",3.7496,0.656509503045,2.7695497308131305
"CNc1ccc(C(F)(F)F)cc1C(=O)NCCS(N)(=O)=O
",0.7654,0.756304458741,2.2823059980545466
"CCOc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(SC)n4C)CC3)sc2c1
",1.9464,0.541686844705,3.5215191132390853
"C[NH+](Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
",3.9944,0.383836705949,3.588201474526425
"O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
",4.3588,0.67148111771,2.133065111682324
"Cc1ncc([C@@H](C)[NH2+]Cc2ccccc2C)s1
",2.58454,0.881673693265,3.76185426814453
"C[C@@H]1C[NH+](Cc2ccc(O)c(Cl)c2)Cc2ccccc2O1
",2.4116,0.8934011470540001,4.080961511582471
"CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
",4.1837,0.58760316296,2.4247181101653807
"COc1cccc(C2=C[C@@H](C(=O)NC3CCCCCC3)N=N2)c1
",3.7095,0.8371484285969999,3.139202889817417
"CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
",2.4015,0.744684046612,2.818454589774955
"CCN[C@@]1(C(N)=O)CCC[C@@H]([NH+](CC)C2CC2)C1
",-0.1702,0.636094006952,5.029409322932672
"[NH3+][C@H](Cc1ccc(Br)s1)[C@H]1CN2CCC[C@@H]2CO1
",1.5268,0.920478335177,4.347135473156076
"Cc1ccc(C)c(CC(=O)N(CC(=O)[O-])CC(F)(F)F)c1
",0.98674,0.826237936198,2.7676413826699324
"COCCc1noc(-c2ccc(N[C@@H]3CCCc4ccccc43)nc2)n1
",3.81,0.7063441521430001,2.8867049879554467
"CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
",4.3088,0.824039538271,2.1874439928012084
"O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCN(c2cccc(Br)c2)C1=O
",4.1553,0.714491899496,3.1916423036908856
"Cc1nc(S[C@@H](C)C(=O)NC2CC2)nc(C)c1C
",2.16106,0.671580318559,2.701515612295889
"CCN(CC)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
",2.6957,0.905533120975,2.109189435370867
"Cc1cc(CN2CCN(S(=O)(=O)N(C)CCC#N)CC2)no1
",0.1909,0.758912489862,2.587208603088396
"Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
",2.4553,0.7551708154019999,2.7686874553474485
"CCn1c(SCC(N)=O)nnc1-c1cccc(C)c1
",1.85082,0.8513330930320001,2.026214110433079
"C[NH2+]CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
",0.5917,0.655927465281,3.304214170104945
"Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
",4.65492,0.603800851256,2.5111349032027253
"Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
",2.15714,0.635453938239,2.9306994729225337
"Cc1cc(C(=O)CSc2nnc(C(C)(C)C)n2N)ccc1Br
",3.33532,0.489006457444,2.427810710511398
"Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
",2.87474,0.797012965493,4.204211728547788
"COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c(OC)c1
",4.0755,0.7197154909710001,2.938367025838433
"Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
",3.28632,0.688506231673,2.94329215404356
"CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
",1.1588,0.897790750254,4.428122738721674
"O=S(=O)(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1
",3.562,0.6981196635019999,2.228159969935188
"COC(=O)C(C)(C)C[NH+](C)C[C@H]1CCCO1
",-0.1207,0.6902809526010001,4.435484881704358
"Cc1ccc(CCNC(=O)NCCc2csc(N3CCCC3)n2)c(C)c1
",3.44454,0.7661900810269999,2.28744425869443
"O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1
",1.3376,0.825750192895,2.2341628849149444
"COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C
",0.61754,0.771307042413,2.747091380959713
"CCc1ccccc1NC(=O)C(=O)NC[C@H](C)C[C@@H](C)O
",1.7107,0.70393165657,2.875489244375993
"Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccco2)c1
",3.24052,0.647248327045,2.2076600817525147
"Cc1ccc2c(c1)C(=O)N(CCC(=O)NCC(C1CC1)C1CC1)C2=O
",2.53352,0.7745127725830001,2.3562739786515583
"CC[C@H](NC(=O)[C@H]1CN(C)CCO1)c1ccc(Br)cc1
",2.347,0.915090282095,3.0376150052230573
"CN(C)c1ccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cn1
",0.7895,0.74389957905,2.232040466945873
"Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1
",5.43152,0.4116878554290001,2.61450369759868
"CNC(=O)c1ccc(Cl)c(NCC(=O)OC)c1
",1.2845,0.8059744504240001,1.8969906621081147
"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)C1
",3.667,0.858957013179,2.770738687766505
"Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
",2.54712,0.709825025614,2.3049824320511103
"C[C@H](NC(=O)NCc1cccnc1)c1cccc(OCc2ccccn2)c1
",3.616,0.6558592216610001,2.494086676379581
"Cc1ccc(-c2nc(CSc3ncn[nH]3)co2)c(C)c1
",3.36884,0.730487319509,2.546890331200455
"C[C@@H]1Cc2cc(-c3cc(CNC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)no3)ccc2O1
",3.9877,0.6115015713,3.1880657539475763
"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)CCOc2ccccc21
",1.63364,0.677960743441,3.191214683669659
"COc1ccc(C(=O)Nc2nc(Cc3nc(-c4cccs4)no3)cs2)cc1OC
",4.1149,0.454785976461,2.3427956907519953
"Cc1cccc2c(=O)n(CCC(=O)N(C)CCc3cccs3)cnc12
",2.8576200000000003,0.6780791195300001,2.353618083413913
"COc1ccc(Cc2noc(-c3ccc(CNS(C)(=O)=O)o3)n2)cc1
",1.9782,0.6872726317319999,2.3689990151582254
"Cc1ccc(OCC(=O)N/N=C2\C(=O)N(CCCC#N)c3ccccc32)cc1
",2.5447,0.5922756462709999,2.3002871600472776
"CCc1ccccc1NC(=S)N1CCC([NH+](C)C[C@H]2CCCO2)CC1
",2.1039,0.788394701239,3.9524845119423286
"COCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(F)cc2F)CC1
",-0.0392,0.645195752439,3.394332115297521
"O=C(Nc1ccc(F)c(F)c1)c1cccc(NC(=O)c2cccn3cncc23)c1
",4.1171,0.5279113829950001,2.280045644412791
"C[C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](c2ccccc2)O1
",4.6884,0.63978145552,2.959759511942329
"O=C(Cc1cccs1)N1CCC[C@H](C(=O)N2CCOCC2)C1
",1.388,0.8537985589139999,2.612490851183038
"COc1ccc(F)cc1NC(=O)NC[C@H]1CCO[C@H]1c1ccccc1
",3.7336,0.843838984792,2.8934748965577133
"O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
",3.6389,0.539914324102,2.0773294227845422
"C#CCOc1ccc(NC(=O)c2ccc(-c3nc(C)n[nH]3)cc2)cc1
",3.04442,0.695901853099,2.3534666207920267
"O=C(c1coc(COc2ccc(F)cc2Cl)n1)N1CC([NH+]2CCCCC2)C1
",1.9393,0.8464166033730001,3.5076442435563036
"CCc1ccc([C@H](C)[NH+]2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)s1
",1.3374,0.922189555841,5.193911714183708
"CCC1CC[NH+](C[C@@H](CS)C(C)(C)C)CC1
",2.2834,0.700866342982,4.886768898682718
"COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)c1
",3.8078,0.5981085078589999,3.2824177666566463
"CCc1nnc(SCCOc2ccc(F)cc2Cl)n1N
",2.5179,0.503030524404,2.3043847514353932
"O[C@H](Cc1nccs1)C1CCCCC1
",2.6268,0.830757204192,2.9377026059548363
"COCc1cc(C)nc2sc3c(c12)N[C@H](C)N(Cc1ccco1)C3=O
",3.75802,0.747435850519,3.4817506234556976
"Cc1nn(CC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)c(C)c1[N+](=O)[O-]
",2.19174,0.65586708463,3.1438108421524245
"COc1ccc(C(=O)C2CCN(c3cc(CSC)ccn3)CC2)cc1
",4.0525,0.70388829731,2.157874313099718
"CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CN2C(=O)c4ccccc4C2=O)CC3)cc1
",3.2719,0.534268583284,3.3490129810175238
"COC(=O)Cc1ccc(C[NH+]2CC(C)(C)C2(C)C)s1
",1.6669,0.858705502311,4.226311290461976
"Cc1ccc(C)c(NC(=O)C(=O)N[C@@H]2CCCc3cc(OC(F)F)ccc32)c1
",4.03714,0.749124965685,2.7404165327417846
"CSCC(=O)N(CC1CC[NH2+]CC1)C1CC1
",0.3138,0.772003931857,3.9019146291944864
"Cc1ccc(CNc2ncc(Cl)cn2)cn1
",2.44552,0.88615372309,2.1670892780239197
"C[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)[nH]c1=O
",2.0569,0.7577745827869999,2.7015331993240927
"CC[C@@H]([C@H](O)c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1
",0.8615,0.8662780005799999,4.785036597151123
"COc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)c(OC)c1
",3.7036,0.659196126682,2.1326636175371583
"COc1ccc(OC)c(CN2CCN(C(=O)N[C@H]3CCC[C@@H]3C)CC2)c1
",2.7196,0.871938046954,2.785173264189845
"CCNC(=O)CNC(=O)C[C@H](C)c1cccc(OC)c1
",1.4411,0.800870438657,2.3774032019751328
"Cn1cc(CN2C[C@H](OCc3cccnc3)C[NH+](Cc3ccc4c(c3)CCO4)CC2=O)cn1
",0.7627,0.587605955263,4.196699499593623
"CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
",2.166,0.8279687908679999,3.0548940437149046
"CC1=N[C@@H]2C=CC(C(=O)N3CCC([C@@H](Cc4ccc(F)cc4F)N(C)C(=O)C4CC4)CC3)=CC2=C1C
",4.6387,0.554270640107,4.109595923690526
"CC(C)[C@@H](CO)NC(=O)NC[C@H](C(C)C)N1CCOCC1
",0.6593,0.657324753505,3.1928066532828767
"CC(C)c1nnnn1CC(=O)Nc1cccc(-c2[nH+]ccn2C)c1
",1.2548,0.7726851344239999,3.2945085958452207
"COc1ccc([C@](C)(O)COC(C)C)cc1
",2.3277,0.8349659021060001,2.565454766303469
"C[C@H]1CCC[C@@H](C)C1NC(=O)N[C@H](CO)Cc1ccccc1
",2.7139,0.779374817317,3.3237927428430805
"CCc1cc(Cn2nc(C)c(I)c2C)n(C)n1
",2.4487400000000004,0.801901130341,2.775366581840556
"O=c1[nH]c(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2ccc(Cl)cc12
",4.5658,0.513530834326,2.8351395086401823
"Cc1cccc(CS(=O)(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)c1
",3.0942,0.8449939040090001,2.7791162797209417
"CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Cl)ccc3N2C(=O)CC)cc1
",5.1468,0.472137605709,3.139558173123154
"C[C@H](CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccc(C(F)(F)F)cc1
",2.5303,0.752964164114,3.1376505606880887
"C[C@@H](NC(=O)OC(C)(C)C)C(=O)[C@@H](C#N)c1ncc(C(F)(F)F)cc1Cl
",3.843280000000001,0.814811289535,3.5448701705106336
"CCCN(CC(=O)NC)[C@H]1CCC[NH+](Cc2ccccc2)C1
",0.6919,0.791332681013,4.082020918666728
"C[C@@H](C(N)=O)n1c(CCCl)nc2cc(Br)cnc21
",2.0214,0.875366817101,3.260202327366532
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc1
",3.05432,0.7843965354800001,1.8949741399756717
"COc1ccc(O)c([C@@H](C)NC(=O)c2cc3cccc(Cl)c3o2)c1
",4.2914,0.7090870696860001,2.6316150941975507
"COc1ccc([C@H]([NH2+]C[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1
",1.3904,0.8725002737,3.9233552781607206
"Cn1ccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)cc1=O
",2.0992,0.92786001517,2.6761360713414764
"CC[C@H](Cc1ccccc1)NC(=O)N[C@H](C)Cn1cncn1
",1.9871,0.8255495659029999,2.9859242153700265
"CC[NH2+]Cc1ccccc1N1CC2(CCOCC2)C1
",1.3867,0.896574640466,3.7922549515068136
"Cc1nc(C)c([C@@H](C)[NH+](C)Cc2cnc3c(C)cccn23)s1
",2.49196,0.801755610177,4.293467793103767
"COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1
",4.94834,0.415630699515,2.3293629258278887
"COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCC[NH+]4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)sc(C)c1C
",1.7824799999999998,0.493723932977,5.430968865009117
"C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(I)cc2)C1
",2.4882,0.607881204566,2.527499474530959
"CCOC(=O)c1ccc(Nc2nc3ccccc3c3nncn23)cc1
",3.1978,0.569065244001,2.2179437546171066
"CCOC(=O)[C@@]1(CC)C[C@](C)(c2csc(N)n2)OC1=O
",1.8469,0.6778963959469999,3.979165737823791
"CC[C@@](C)([C@@H](O)CCC[C@@H]1CCCO1)[NH+]1CCCCC1
",1.9341,0.7532885566930001,4.794462827918414
"COC(=O)c1ccc2c([O-])nc(C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)nc2c1
",1.5713,0.627057871616,4.430460650915967
"CCCc1cc(C(=O)N2CCC(Oc3cc[nH+]cc3)CC2)no1
",2.1248,0.85024299116,3.3433962597706186
"COc1cccc2cc(C(=O)NC[C@H]([C@@H]3CCOC3)N3CCOCC3)oc12
",1.9085,0.837761612486,3.2810899581489856
"Cc1ccc([C@H](CNC(=O)N(C)C[C@@H]2CCCO2)[NH+](C)C)cc1
",1.00102,0.832988843522,3.8449187218164433
"O=c1[nH]nc2ccc(NC[C@H]3C[C@H](O)C[NH+]3Cc3ccccc3)nn12
",-0.9522,0.503165402526,4.533839675170259
"CCCSC[C@H](O)[C@H](C)CC
",2.5366,0.626506140034,3.4007666359355953
"CC(C)Cc1nnc(NC(=O)c2cccc(-n3nc([O-])ccc3=O)c2)s1
",1.6084,0.7362936215379999,2.777473957324567
"Cc1csc(CN2CCN(c3[nH+]cccc3N)CC2)n1
",1.17002,0.933193698147,3.4103436468503228
"C[C@H]1OCC[C@H]1C(=O)c1cccs1
",2.3558,0.679254276983,3.4024700112214976
"C[C@@H](NC(=O)NC(C)(C)c1ccc(F)cc1Cl)[C@H]1CCCO1
",3.5809,0.865372679761,3.2925781714139823
"Cc1cc(NC(=O)[C@@H](C)N2CCN(Cc3cccc(Cl)c3)CC2)on1
",2.78122,0.880496452421,2.603136105579207
"COc1cccc(C(=O)CSc2nnc(CO)n2C2CC2)c1
",2.0889,0.624430052467,2.243421123936137
"NS(=O)(=O)Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
",1.6037,0.678975802339,2.1228666368791576
"O=S(=O)(/N=C(\[O-])[C@@H]1SCCc2ccccc21)C1CCCC1
",2.0482,0.633026792878,3.8592043836592205
"C[NH+](C)[C@@H](c1ccccn1)C1CCC(CNC(=O)Cc2cccnc2)CC1
",1.8275,0.790249306107,3.4892450090887417
"CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
",3.051,0.781904509165,1.797275612187672
"O=C(Nc1ccccc1SCC(F)(F)F)C(=O)N1CCC[C@H](O)C1
",2.2628,0.640680778291,2.9349827280562297
"C[C@H](NCCN1CCOCC1)c1ccccc1
",1.6694,0.8453791421160001,2.213520114298376
"Cn1cc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)ccc1=O
",2.1482,0.828403024251,3.1147483446185267
"c1ccc(CNc2nnc(SCc3nnnn3-c3ccccc3)s2)cc1
",3.4182,0.4812517183,2.22001824686011
"O=C([O-])C[C@H]([NH2+]Cc1ccco1)C(=O)Nc1cccc(O)c1
",-0.8041,0.646856727688,3.900380522398919
"C[C@H]1OCC[C@@H]1C(=O)N1CCC([C@H](O)c2ccccc2)CC1
",2.3836,0.933014229416,3.335369059465036
"CCO[C@H]1C[C@H](NC(=O)NCc2ncccc2C)C12CCCC2
",2.92702,0.869726841787,3.85814360217636
"C[C@H](Cn1cccn1)[NH2+]Cc1cccs1
",1.0967,0.818008744862,3.991925350562436
"CN1C(=O)C[C@H](C(=O)NCCCSc2ccccc2)[C@H]1c1cccnc1
",2.8996,0.597148330456,3.0890810729216547
"O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
",2.0256,0.7452682155079999,3.318619112217404
"Cc1ccn2/c(=N/C(=O)c3cc4ccccc4n3C)[nH]nc2c1
",2.20362,0.587292427168,2.9647817310157905
"CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CC[C@@H]4CCCO4)C3)noc2n1
",5.0302,0.6267342640429999,3.65782384939461
"CC[C@H](C)CN(C)C(=O)NCc1cccc(NC(C)=O)c1
",2.8325,0.840472156239,2.4906948694891793
"C[C@H]([NH2+]CCc1nccn1C)[C@@H](C)C(=O)[O-]
",-1.6995,0.665223216091,4.827324595478956
"C#CCOc1cc(F)ccc1NC(=O)N1C[C@H](O)C[C@H]1C1CCCCC1
",3.3851,0.793594281997,3.3063219128384937
"Brc1cscc1[C@H]1CCCCC[NH2+]1
",2.6891,0.7966827225640001,4.741806788539522
"CC(C)[NH+](CC(=O)N1CCO[C@H](c2ccc(F)cc2)C1)C[C@@H]1CCCCO1
",1.588,0.8236452406579999,4.127346289490925
"Cn1ncc([N+](=O)[O-])c1C(=O)NCc1cccs1
",1.3198,0.674594464613,2.381954810607299
"C[C@H](C#N)[C@@H](O)c1cc(Cl)cs1
",2.59458,0.797472855845,4.028858010250447
"C[C@H](Nc1ccc2[nH]ccc2c1)c1cc(F)cc(F)c1
",4.6192,0.683430425398,2.670960566715655
"Cc1cccn2c(=O)c(C(=O)NCc3n[nH]c(=S)n3C3CC3)cnc12
",1.52191,0.697574939911,2.644768598814005
"CC(=O)c1ccc(NC(=O)N[C@H](c2ccccc2)c2ccccn2)cc1C
",4.50372,0.63006959488,2.5106476141759617
"CCc1nnc([C@H]2Cc3ccccc3CN2)o1
",2.019,0.8597785334379999,3.0429296527599154
"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NC[C@H]1CCO[C@H]1c1ccccc1
",4.02766,0.615171633973,3.321565852988323
"O=C(NCc1cn2cc(Br)ccc2n1)Nc1cn[nH]c1
",2.1416,0.687761282197,2.6675452383622598
"CC(=O)c1ccc(NCC(C)(C)N2CCOCC2)c([N+](=O)[O-])c1
",2.3201,0.492259475833,2.4212738389079007
"COc1cc(/C=C/C(=O)N[C@@H](C)c2cn(C)nc2C)cc(OC)c1
",2.63632,0.824801803922,2.7954827280562298
"O=C(/C=C/c1cc(Br)cs1)N[C@@H]1CCS(=O)(=O)C1
",1.8271,0.852076649616,3.1891301892189663
"CCOc1c(F)cccc1C(=O)Nc1ccccc1-n1nnnc1CC
",3.0148,0.72709079404,2.2778151443493146
"O=c1c2ccccc2[nH]c(=S)n1CCS
",1.98889,0.623266515943,2.369107844078643
"CCc1nc(C[NH+]2CCC(CNc3ccc(Cl)cn3)CC2)cs1
",2.6609,0.837237292823,3.681091552537554
"Cc1nc(-c2cccnc2)sc1[C@H](C)[NH2+]CCC1=CCCC1
",3.63832,0.805618463977,3.892755995413808
"Cc1nc2cc([C@@H]3CCCCN3C(=O)[C@@H]3CCOC3)nn2c(O)c1C
",2.14184,0.905993743079,3.624502117576133
"C[C@H](C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1)n1cccn1
",3.6847,0.77048523792,2.653771166948479
"N#CCc1cccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1
",1.42388,0.925783122572,2.9763978739143435
"CCOC(=O)[C@@]1(C)C/C(=N/c2cccc(C(=O)[O-])c2)C(=O)N1c1ccccc1
",1.8813,0.74346855747,3.491128367061311
"Cc1ccccc1C1=NO[C@@H](CC2(C(=O)N[C@H]3CCS(=O)(=O)C3)CCOCC2)C1
",1.97822,0.790297856902,3.6640215059060037
"Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c1-c1ccccc1OC2
",2.1707,0.669921572112,2.4690940424003465
"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1
",2.9506,0.583496393494,1.9557765806899263
"COc1ccnc(-c2nsc(N)n2)c1
",1.1909,0.8118739274529999,2.5453248164613687
"CCC1(C)CC[NH+]([C@@H]2CC[C@@](CO)([NH2+]C(C)C)C2)CC1
",0.3368,0.6845253250409999,5.833997812415865
"CCOC(=O)c1c(C)csc1NC(=O)c1occc1Br
",3.84102,0.817045505715,2.575527823363465
"CCCCCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
",3.7166,0.714619542501,2.0778498983840006
"CCn1c(C[C@](C)(O)[C@@H]2CCC[NH2+]C2)nc2ccccc21
",1.3231,0.901362659902,4.137926896197857
"COc1cc(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC
",2.681,0.659801834207,2.737990078634379
"CC[NH2+][C@H](Cc1cc(CC)nn1C)[C@@H]1CN(CC)CCO1
",0.1976,0.8010546732960001,4.322365096980125
"COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccc(F)cc2)cc1
",4.1698,0.622107445369,2.7627837840291023
"Cc1nnc(SCCC(=O)Nc2cccc(F)c2)s1
",3.10652,0.8506443035619999,2.056820738396313
"CCCCOC(=O)[C@@](C)(N)C(F)(F)F
",1.6094,0.574765854844,3.095847392875232
"COc1cccc(CNC(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)c1
",4.0256,0.6158601907600001,2.010986826007976
"CC(C)C[NH+](C1CC1)[C@H]1CCC(C)(C)[C@@H]1O
",1.2392,0.749332666273,5.189991979824411
"CC(C)CO[C@@H]1CC[C@H](O)C1
",1.5724,0.681385225555,3.1303851505244555
"COc1ccc(-c2noc(C[NH+]3CCN(Cn4c(=O)n(C)c5ccccc54)CC3)n2)cc1
",0.7568,0.489641973436,3.3138773751502786
"CCc1ccc([C@H](CO)NC(=O)c2cnn(C(C)(C)C)c2)cc1
",2.6639,0.887775973776,2.799959327409676
"Cc1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2Cc2ccccc2)cc1
",4.1783199999999985,0.431321401477,2.157570077656185
"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)o1
",3.8953,0.847790469084,3.4342686456209943
"O=C(CCCOc1cccnc1)Nc1scnc1-c1ccc(F)cc1
",4.1419,0.620778136285,2.2663597714769583
"Cc1cc(NCc2ccc([O-])c[nH+]2)ccc1F
",1.63392,0.881484235433,3.813741581840557
"O=C(NCc1ccccc1)C1CC[NH+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1
",2.5665,0.846009848929,3.948954849139378
"CC1(C)CCN(C(=O)c2cccc(Cl)c2)C1
",3.2121,0.723446364545,1.9605250487749049
"O=C(Nc1ccccc1F)c1cc(=O)c2cc(Cl)cc(Cl)c2o1
",4.4912,0.707075107068,2.118165734512296
"CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1cc2ccccc2[nH]1
",2.5498,0.938432060064,3.028395007354732
"CC(C)(CNC(=O)c1cccc(F)n1)c1ccncc1
",2.3233,0.8709432431649999,2.4022473887980307
"Cn1cnn(-c2ccc(NCc3cnn(-c4ccc(F)cc4)c3)cc2)c1=O
",2.5079,0.590014688058,2.4702366127255946
"O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC=CCC1
",4.7737,0.78792183722,2.3120363689345176
"COC(=O)c1ccccc1S(=O)(=O)Nc1cccc(O)c1
",1.9796,0.847034374716,1.86687836844278
"C[C@@H](NC(=O)C1CCC1)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",1.0891,0.741743779738,4.162972914421164
"C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",3.0144,0.359962044207,2.408908379494191
"CC(=O)c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1F
",4.2817,0.618789648946,2.2879297971559684
"C[C@H]1CCN(C(=O)N[C@@H](C)c2cccc(N3CCOC3=O)c2)[C@@H](C)C1
",3.5342,0.890066612624,3.36281825713624
"CC[NH+](CC)[C@@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1
",1.1936,0.834956742599,3.975603748212544
"CC1(C)CN(C(=O)Nc2ccc(OC(F)F)c(F)c2)CCS1
",3.7864,0.8869492942649999,2.6545618187252185
"COc1ccc(N2C[C@@H](C(=O)NCC(F)(F)F)CC2=O)cc1OC
",1.7352,0.8885574490770001,2.5735432121874826
"NC(=O)COc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cc1
",2.9812,0.864805275477,2.532405440126769
"CC[C@H](C)[C@H]1CN(C[C@@H]2CN(C)CCO2)[C@H](C(C)C)C[NH2+]1
",0.6353,0.82295934444,4.847739488504853
"CCCN(C[C@@H]1CCCCO1)c1cc(C)c([N+](=O)[O-])cn1
",3.08372,0.587988096872,3.0580801985223225
"Cc1nc(C(F)(F)F)nc(N2CCC[C@@H](c3ccn[nH]3)C2)c1C
",3.2193400000000003,0.906761067928,3.3070185650470387
"CCn1ccnc1SCCN1C(=O)NC2(CCCC2)C1=O
",1.8597,0.670135201258,3.0798113067361435
"Cc1nc(NC(=O)c2cccc(SC(C)C)c2)sc1C
",4.51274,0.807940371166,2.1606618093774514
"O=C(CCc1c[nH]c2ccccc12)Nc1ccc(N2CCc3sccc3C2)nc1
",4.7584,0.483659808635,2.383561880376323
"CCCCCNC(=O)N(C)CCS(C)(=O)=O
",0.8626,0.6921686249619999,2.2357100138098702
"CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(F)c(F)c1
",3.31462,0.924136305455,2.6451183512705563
"CCCC(=O)N[C@H]1CCC[NH+]([C@@H]2CCC[C@H](C3CC3)C2)C1
",1.9188,0.802354095652,4.707283626435888
"Cc1cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C)C[C@@H]2C)no1
",0.8816200000000001,0.8875817375120001,4.216659986552717
"CC(C)[C@@H](Cc1ccc(F)cc1)N[C@H](C)c1nnc(-c2cccs2)o1
",4.8551,0.626227932297,3.1462637643800324
"CC[C@@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccc(N(C)C)cc1
",2.5657,0.698565493167,3.771924419789944
"CO[C@@H](CNCc1ccc(-n2cncn2)cc1)c1ccc(F)cc1
",2.8837,0.719502237456,2.6622295012830044
"CCOc1ccccc1C(=O)N1CCN(C(=O)CCOC(C)C)CC1
",2.1848,0.76013919249,2.0179571702425747
"O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
",2.1401,0.6522794653,2.182010865406109
"CN(C(=O)c1ccc(F)c(F)c1F)c1cc(F)ccc1F
",3.6587,0.5958282825360001,2.2748694446079942
"Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1
",3.32522,0.587576999471,3.225598756637165
"O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1
",4.149,0.624315383377,1.8783263217072257
"CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2
",2.8006,0.643789852954,3.2665820095660965
"Cc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@H]2c2cccs2)cc1
",3.27942,0.6807334977480001,3.1926734086827686
"COC(=O)[C@H](NC(=O)COc1ccccc1)c1ccc(Cl)c(F)c1
",2.8884,0.8061931902799999,2.4058277233594354
"C[C@H](CNC(=O)[C@H]1CCCCC[C@@H]1[NH3+])C(=O)[O-]
",-1.3206,0.632054085784,4.421236603277936
"C1=C(c2cccc(C[NH2+]Cc3ccc4c(c3)OCO4)c2)CN=N1
",2.4856,0.921380647498,3.6389972980574465
"Cc1ccc(S(=O)(=O)NCCC(=O)NNc2ccc(F)cc2)c(C)c1
",2.25424,0.6584701104249999,2.078564279654904
"OCCC[C@@H]1CCC[NH+]1Cc1c(O)ccc2ccccc12
",1.8652,0.790539976146,4.167666240460151
"COC(=O)N[C@H](Cc1ccccc1)C(N)=O
",0.439,0.791433488823,2.0933511966173413
"O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CC[NH+]2CCC[C@H]2C1
",2.0168,0.630721411747,4.421807727191724
"C[NH+]1CCC(Cc2noc(-c3ccc([C@@H]4CCCO4)s3)n2)CC1
",2.1168,0.934043373975,4.3206380927619685
"COc1ccccc1OCC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)c[nH+]2)CC1
",2.4103,0.559067031254,3.0566709397203526
"CCc1ccc([C@H](C)CC(=O)N[C@@H]2CC=CCC2)cc1
",3.9675,0.778850615423,2.9668723505093504
"CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1
",3.9243,0.513387645393,2.876072159137141
"O=C(N[C@@H](CO)c1ccco1)c1c[nH]nc1-c1ccc(Cl)cc1
",2.7865,0.666074732526,3.1309120746624224
"CSCC[C@@H](C)N(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1
",3.5954,0.787834921813,3.6360918547270007
"Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc12
",2.88292,0.661142152633,3.4093456418397863
"Cn1cc(N2CCC[C@@H](NC(=O)NCCNc3ncccc3C#N)C2)cn1
",1.0668799999999998,0.666727348924,3.0871473759526475
"C#CCOCC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)CC1
",2.7517,0.523470284882,2.8715993245231357
"CCOC[C@@H]1CCC[NH+](Cc2nnc(-c3ccc(Cl)cc3Cl)o2)C1
",2.8748,0.842038115554,4.2177291232339655
"Cc1occc1-c1nc(N2CCCCC2)ncc1-c1ccncc1
",4.09732,0.699822810156,2.4377820997646658
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1
",4.6389,0.262155229533,2.0138391569243748
"C[C@@H]([NH2+][C@H]1CCCc2cccnc21)c1ccncc1
",2.1786,0.914799028888,4.007543483026468
"C[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc(-n2cncn2)cc1
",3.6986,0.757163096434,2.760052726484832
"c1ccc2c(c1)CC(CC[NH2+][C@@H]1CC[NH+]3CCC[C@@H]3C1)C2
",0.5646,0.82283307761,5.388188223809348
"Cc1cc(NC(=O)N2CC[C@H](C)[C@H](O)C2)nn1C
",0.96312,0.793221764346,3.2881340235786367
"C=C1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1
",3.2569,0.721078836528,2.7582815802099283
"Cc1ccc(N2C[C@H](C(=O)N(c3ccc(C)cc3)[C@@H]3C=CS(=O)(=O)C3)CC2=O)cc1
",3.00024,0.7484296354800001,3.2962512645478323
"O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1
",4.5254,0.491016906094,2.803987878200685
"CC[C@](C)([C@@H]([NH2+]C)C1CCCC1)[NH+]1CCCCC1
",0.9759,0.7401789211450001,5.353384222119592
"CC[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)c(C)c1)c1c(C)nn(C)c1C
",1.6502599999999998,0.6981528270790001,2.937765571218918
"COc1cc(C[NH2+]C[C@@H](C)C[C@@H](C)O)cc(Br)c1O
",1.6337,0.716663889258,4.196117287163506
"COC(=O)c1cccc2nc(C=O)[nH]c12
",1.162,0.595554809974,2.5587770748478733
"CC1(C)CC[C@H](CNC(=O)Cn2ncc3ccccc3c2=O)c2ccccc21
",3.3679,0.7459010358470001,2.9007256155820222
"Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
",2.8743,0.799426050034,2.3266274215212253
"Cc1ccc(NC(=O)C(=O)N(C)Cc2ccccc2)c(C)c1
",2.9005400000000003,0.878086009481,1.8406421465940688
"Cc1cc(C(=O)Nc2ccc(OCC(N)=O)cc2)c(C)n1C1CC1
",2.5562400000000003,0.852917144772,2.0246383983956133
"O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
",3.6499,0.370286586827,2.2142492922644124